In [1]:
import pandas as pd
from rdkit import Chem
from rdkit.Chem import Draw
In [2]:
qm9 = pd.read_csv("https://deepchemdata.s3-us-west-1.amazonaws.com/datasets/qm9.csv")
In [3]:
print(qm9.to_string())
            mol_id                         smiles             A           B           C       mu   alpha    homo    lumo     gap         r2      zpve          u0        u298        h298        g298      cv      u0_atom    u298_atom    h298_atom    g298_atom
0            gdb_1                              C     157.71180  157.709970  157.706990   0.0000   13.21 -0.3877  0.1171  0.5048    35.3641  0.044749  -40.478930  -40.476062  -40.475117  -40.498597   6.469  -395.999595  -398.643290  -401.014647  -372.471772
1            gdb_2                              N     293.60975  293.541110  191.393970   1.6256    9.46 -0.2570  0.0829  0.3399    26.1563  0.034358  -56.525887  -56.523026  -56.522082  -56.544961   6.316  -276.861363  -278.620271  -280.399259  -259.338802
2            gdb_3                              O     799.58812  437.903860  282.945450   1.8511    6.31 -0.2928  0.0687  0.3615    19.0002  0.021375  -76.404702  -76.401867  -76.400922  -76.422349   6.002  -213.087624  -213.974294  -215.159658  -201.407171
3            gdb_4                            C#C       0.00000   35.610036   35.610036   0.0000   16.28 -0.2845  0.0506  0.3351    59.5248  0.026841  -77.308427  -77.305527  -77.304583  -77.327429   8.574  -385.501997  -387.237686  -389.016047  -365.800724
4            gdb_5                            C#N       0.00000   44.593883   44.593883   2.8937   12.99 -0.3604  0.0191  0.3796    48.7476  0.016601  -93.411888  -93.409370  -93.408425  -93.431246   6.278  -301.820534  -302.906752  -304.091489  -288.720028
5            gdb_6                            C=O     285.48839   38.982300   34.298920   2.1089   14.18 -0.2670 -0.0406  0.2263    59.9891  0.026603 -114.483613 -114.480746 -114.479802 -114.505268   6.413  -358.756935  -360.512706  -362.291066  -340.464421
6            gdb_7                             CC      80.46225   19.906490   19.906330   0.0000   23.95 -0.3385  0.1041  0.4426   109.5031  0.074542  -79.764152  -79.760666  -79.759722  -79.787269  10.098  -670.788296  -675.710476  -679.860821  -626.927299
7            gdb_8                             CO     127.83497   24.858720   23.978720   1.5258   16.97 -0.2653  0.0784  0.3437    83.7940  0.051208 -115.679136 -115.675816 -115.674872 -115.701876   8.751  -481.106758  -484.355372  -487.319724  -450.124128
8            gdb_9                           CC#C     160.28041    8.593230    8.593210   0.7156   28.78 -0.2609  0.0613  0.3222   177.1963  0.055410 -116.609549 -116.605550 -116.604606 -116.633775  12.482  -670.268091  -673.980434  -677.537155  -631.346845
9           gdb_10                           CC#N     159.03567    9.223270    9.223240   3.8266   24.45 -0.3264  0.0376  0.3640   160.7223  0.045286 -132.718150 -132.714563 -132.713619 -132.742149  10.287  -589.812024  -592.893721  -595.857446  -557.125708
10          gdb_11                           CC=O      57.22434   10.111220    9.073680   2.5682   25.11 -0.2540 -0.0198  0.2342   166.9728  0.055355 -153.787612 -153.783728 -153.782784 -153.812518  11.219  -645.328373  -649.112252  -652.668973  -606.577810
11          gdb_12                         C(=O)N      73.84720   11.347930    9.836390   3.7286   21.57 -0.2543  0.0302  0.2845   145.3078  0.045279 -169.860788 -169.856903 -169.855958 -169.885594  10.890  -542.642800  -545.536872  -548.499969  -510.206860
12          gdb_13                            CCC      29.45018    8.377010    7.420760   0.0597   34.75 -0.3230  0.0949  0.4179   227.1361  0.103182 -119.052475 -119.047927 -119.046983 -119.078157  14.840  -947.522902  -954.444954  -960.373659  -882.773386
13          gdb_14                            CCO      35.09545    9.368600    8.149700   1.4131   27.87 -0.2619  0.0798  0.3417   193.1659  0.079754 -154.972731 -154.968412 -154.967467 -154.998148  13.546  -761.149592  -766.437610  -771.179696  -709.348724
14          gdb_15                            COC      39.37691   10.040330    8.903530   1.1502   28.13 -0.2525  0.0910  0.3435   187.1015  0.079534 -154.960361 -154.956045 -154.955100 -154.985747  12.934  -753.387305  -758.677206  -763.419292  -701.566985
15          gdb_16                          C1CC1      20.15852   20.153020   12.589100   0.0005   30.82 -0.2888  0.1042  0.3930   155.8145  0.081231 -117.824798 -117.821426 -117.820482 -117.849087  11.041  -804.996156  -810.879052  -815.621765  -752.743481
16          gdb_17                          C1CO1      25.77385   22.121090   14.180660   1.7675   24.04 -0.2682  0.1042  0.3724   129.8910  0.057289 -153.742562 -153.739410 -153.738466 -153.766642   9.176  -617.059093  -621.302308  -624.859029  -577.790207
17          gdb_18                        CC(=O)C      10.12193    8.490110    4.896150   2.7362   35.53 -0.2431 -0.0087  0.2344   292.4367  0.083382 -193.088340 -193.082969 -193.082024 -193.116476  16.893  -929.847229  -935.364288  -940.698742  -870.625439
18          gdb_19                        CC(=O)N      10.78886    9.275090    5.149770   3.6367   31.83 -0.2436  0.0347  0.2783   267.6148  0.073190 -209.159302 -209.154020 -209.153076 -209.187468  16.561  -825.772351  -830.456078  -835.198164  -772.946761
19          gdb_20                      C(=O)(N)N      11.14750   10.363880    5.420910   3.4869   28.07 -0.2495  0.0556  0.3051   244.2308  0.063824 -225.221461 -225.217075 -225.216131 -225.247724  15.292  -716.173512  -720.530307  -724.679396  -668.531146
20          gdb_21                         CC(C)C       7.75166    7.748470    4.486680   0.0897   45.46 -0.3167  0.0843  0.4010   355.0621  0.131146 -158.342346 -158.336603 -158.335658 -158.370016  20.273 -1225.228893 -1234.067357 -1241.773795 -1139.228784
21          gdb_22                         CC(C)O       8.67553    8.005680    4.755420   1.4259   38.58 -0.2612  0.0740  0.3351   318.3721  0.107673 -194.267232 -194.261748 -194.260804 -194.294663  19.052 -1041.760949 -1048.984205 -1055.505279  -968.725804
22          gdb_23                         C#CC#C       0.00000    4.425973    4.425973   0.0000   38.52 -0.2599 -0.0214  0.2386   278.6264  0.037354 -153.459846 -153.455442 -153.454498 -153.482621  15.312  -672.822680  -675.392957  -678.356054  -637.234762
23          gdb_24                         C#CC#N       0.00000    4.579322    4.579322   3.7920   32.66 -0.3102 -0.0543  0.2559   260.1896  0.027259 -169.557758 -169.553764 -169.552820 -169.581024  12.930  -585.659170  -587.597545  -589.967647  -556.756733
24          gdb_25                       C(#N)C#N       0.00000    4.732690    4.732690   0.0023   27.70 -0.3696 -0.0926  0.2770   242.9308  0.015951 -185.648533 -185.644825 -185.643880 -185.667652  10.398  -494.017128  -495.245791  -497.022269  -468.889785
25          gdb_26                         C#CC=O      68.51710    4.834500    4.515860   2.7824   31.14 -0.2777 -0.0735  0.2042   268.3921  0.037208 -190.624631 -190.620363 -190.619419 -190.650543  13.049  -639.550898  -642.205888  -645.168986  -605.675452
26          gdb_27                       C(=O)C#N      67.88408    5.008230    4.664130   2.3112   26.25 -0.3166 -0.1100  0.2066   251.0007  0.026540 -206.721858 -206.717875 -206.716931 -206.747625  11.329  -551.957544  -553.902194  -556.272296  -524.368483
27          gdb_28                       C(=O)C=O      56.25048    4.774410    4.400880   0.0020   26.12 -0.2668 -0.1113  0.1555   266.8164  0.036943 -227.798785 -227.794570 -227.793626 -227.825074  12.147  -612.158247  -614.845868  -617.808966  -578.263349
28          gdb_29                          CC#CC      80.28766    3.368800    3.368800   0.0000   42.32 -0.2412  0.0684  0.3096   400.2236  0.083896 -155.908941 -155.903180 -155.902236 -155.937641  17.447  -953.948594  -959.221553  -964.556634  -895.336744
29          gdb_30                          CCC#C      27.39459    4.530050    4.083420   0.7067   40.09 -0.2592  0.0566  0.3157   333.9589  0.084338 -155.897345 -155.892291 -155.891347 -155.924226  17.130  -946.672000  -952.388607  -957.723689  -886.918711
30          gdb_31                          CCC#N      28.00160    4.677520    4.217650   3.9233   35.38 -0.3213  0.0340  0.3553   314.5335  0.074190 -172.006141 -172.001467 -172.000523 -172.032826  14.988  -866.338298  -871.404178  -876.146264  -812.839391
31          gdb_32                        C(C#N)N      32.19893    4.762990    4.306960   4.4361   31.81 -0.2683  0.0173  0.2855   295.6635  0.063305 -188.042067 -188.037478 -188.036534 -188.068630  14.488  -740.278015  -744.508053  -748.657143  -693.079925
32          gdb_33                          C#CCO      35.11615    4.661170    4.223540   1.7211   33.10 -0.2595  0.0277  0.2872   300.0993  0.060632 -191.810916 -191.806025 -191.805081 -191.837634  15.855  -756.103792  -760.144950  -764.294039  -709.363156
33          gdb_34                        C(C#N)O      35.93172    4.834430    4.378270   4.6788   28.56 -0.3018  0.0022  0.3039   280.6659  0.050262 -207.916786 -207.912215 -207.911271 -207.943384  13.845  -673.933998  -677.286779  -680.842872  -633.495436
34          gdb_35                          CCC=O      26.14564    4.289300    4.127730   2.6741   35.83 -0.2500 -0.0205  0.2295   333.3276  0.084175 -193.075202 -193.070116 -193.069171 -193.102798  15.954  -921.603016  -927.298915  -932.633369  -862.042371
35          gdb_36                          CNC=O      19.98749    6.115890    4.825840   3.7071   32.78 -0.2516  0.0335  0.2851   279.7863  0.074166 -209.144909 -209.139976 -209.139032 -209.172305  15.058  -816.740614  -821.643342  -826.385427  -763.431842
36          gdb_37                          COC=O      48.62351    4.672980    4.381870   3.9200   29.47 -0.2814  0.0074  0.2888   293.9170  0.061327 -229.013797 -229.009003 -229.008059 -229.041086  13.885  -746.737593  -750.838991  -754.988081  -700.099241
37          gdb_38                        C(C=O)O      36.49282    4.311750    4.044930   1.7341   28.53 -0.2537 -0.0341  0.2196   303.8129  0.060508 -228.992613 -228.987769 -228.986825 -229.019918  14.780  -733.444442  -737.514465  -741.663555  -686.816131
38          gdb_39                           CCCC      23.44662    3.605880    3.386830   0.0000   45.71 -0.3170  0.0937  0.4107   426.2996  0.131708 -158.340943 -158.335170 -158.334226 -158.368940  19.668 -1224.348498 -1233.168137 -1240.875202 -1138.553585
39          gdb_40                           CCCO      26.59789    3.791860    3.537790   1.3402   38.61 -0.2619  0.0810  0.3429   382.8628  0.108241 -194.261089 -194.255495 -194.254551 -194.288930  18.431 -1037.906161 -1045.060391 -1051.581465  -965.128295
40          gdb_41                           CCOC      28.29567    4.149010    3.883490   1.0363   39.34 -0.2503  0.0925  0.3428   368.9331  0.107895 -194.254127 -194.248585 -194.247641 -194.281899  17.888 -1033.537443 -1040.724304 -1047.245378  -960.716279
41          gdb_42                         C(CO)O      14.79671    5.695600    4.588460   0.0075   31.42 -0.2594  0.0584  0.3179   297.8398  0.085172 -230.183076 -230.177723 -230.176779 -230.211195  16.837  -852.619069  -858.146795  -863.481877  -793.130588
42          gdb_43                         CC1CC1      15.61472    6.313630    5.545140   0.1136   41.96 -0.2727  0.1012  0.3738   298.6061  0.109284 -157.116735 -157.112090 -157.111146 -157.143262  16.490 -1083.998580 -1091.748943 -1098.270017 -1010.652190
43          gdb_44                         CC1CO1      18.21931    6.638770    5.924590   1.8120   35.01 -0.2633  0.1052  0.3685   267.2979  0.085275 -193.039603 -193.035186 -193.034242 -193.065979  14.764  -899.264323  -905.380025  -910.715107  -838.938117
44          gdb_45                         CN1CC1      16.58914    7.187980    6.114150   1.1353   39.02 -0.2304  0.0968  0.3271   270.5508  0.097671 -173.147782 -173.143343 -173.142399 -173.174073  15.298  -954.876680  -961.867131  -967.795208  -887.759573
45          gdb_46                         C1CC1O      16.79477    6.710150    5.867810   1.3894   34.64 -0.2390  0.0775  0.3166   263.9660  0.085106 -193.034988 -193.030356 -193.029411 -193.061689  15.679  -896.368369  -902.349157  -907.683611  -836.246104
46          gdb_47                         C1CCC1      10.66107   10.661070    6.304520   0.0000   41.83 -0.2982  0.0956  0.3938   268.4432  0.110511 -157.115484 -157.111322 -157.110378 -157.141657  14.696 -1083.213566 -1091.267016 -1097.788090 -1009.645038
47          gdb_48                         C1COC1      12.06545   11.777310    6.719970   1.7978   34.56 -0.2424  0.0859  0.3283   236.9759  0.086675 -193.034094 -193.029968 -193.029024 -193.060777  12.915  -895.807376  -902.105683  -907.440765  -835.673816
48          gdb_49                       CC(=NO)C       8.63483    4.119770    2.888250   0.6875   45.37 -0.2392  0.0192  0.2584   452.5112  0.100501 -248.375248 -248.368823 -248.367879 -248.405354  21.616 -1057.089739 -1063.722509 -1070.242955  -982.983436
49          gdb_50                     c1cc[nH]c1       9.17136    9.041950    4.553100   1.8689   43.14 -0.2029  0.0499  0.2528   303.9808  0.082433 -210.101789 -210.097816 -210.096872 -210.128180  14.821 -1022.510228 -1028.905172 -1034.239626  -959.699714
50          gdb_51                     c1cnc[nH]1       9.77329    9.411920    4.794600   3.6193   39.13 -0.2253  0.0332  0.2585   283.6817  0.071145 -226.160842 -226.157088 -226.156144 -226.187104  13.371  -910.962345  -916.605534  -921.346992  -854.448257
51          gdb_52                        c1ccoc1       9.50228    9.294970    4.698740   0.5571   39.20 -0.2246  0.0199  0.2445   289.0050  0.069883 -229.969129 -229.965414 -229.964470 -229.995393  13.358  -951.535822  -957.204111  -961.945569  -895.383179
52          gdb_53                        c1cocn1      10.10926    9.693720    4.948570   1.5081   35.17 -0.2509  0.0010  0.2519   269.2444  0.058593 -246.029150 -246.025614 -246.024669 -246.055309  12.040  -840.595369  -845.486801  -849.634636  -790.754211
53          gdb_54                      CC(C)(C)C       4.41780    4.417530    4.417170   0.0003   56.01 -0.3145  0.0737  0.3882   486.2719  0.158836 -197.632222 -197.625241 -197.624297 -197.661411  26.084 -1502.938021 -1513.665915 -1523.151341 -1395.393018
54          gdb_55                      CC(C)(C)O       4.69474    4.669380    4.479090   1.3840   49.04 -0.2601  0.0664  0.3265   449.0573  0.134977 -233.560626 -233.553779 -233.552834 -233.589759  25.128 -1321.677654 -1330.711901 -1339.010707 -1227.212449
55          gdb_56                      CC(=O)C#C      10.21876    4.043240    2.949780   2.8579   42.02 -0.2654 -0.0575  0.2079   416.7799  0.065175 -229.927277 -229.921622 -229.920677 -229.955843  18.723  -925.273316  -929.724237  -934.465067  -870.565199
56          gdb_57                      CC(=O)C#N      10.16063    4.158470    3.005600   3.3351   37.08 -0.3007 -0.0889  0.2118   397.7757  0.054510 -246.027383 -246.022024 -246.021080 -246.055769  16.963  -839.486560  -843.234044  -847.382506  -791.042865
57          gdb_58                    C(#N)C(=N)N      10.68423    4.319800    3.079930   5.1815   38.31 -0.2739 -0.0438  0.2301   384.5574  0.056619 -242.195730 -242.190591 -242.189646 -242.223513  17.465  -784.250708  -788.135616  -792.283451  -735.068435
58          gdb_59                      C#CC(=O)N      11.40916    4.147040    3.041500   3.7167   38.29 -0.2629 -0.0277  0.2352   390.4619  0.054731 -245.997884 -245.992256 -245.991312 -246.026404  18.527  -820.975672  -824.554356  -828.702818  -772.616064
59          gdb_60                      CC(=O)C=O       9.08854    4.426070    3.031690   0.9461   36.51 -0.2538 -0.0964  0.1574   399.2220  0.064992 -267.103350 -267.097658 -267.096714 -267.132534  17.806  -899.084855  -903.511931  -908.253389  -844.508515
60          gdb_61                    C(=O)C(=N)N      10.08927    4.541150    3.134870   2.7707   38.09 -0.2561 -0.0640  0.1920   384.4827  0.067668 -263.278851 -263.273589 -263.272645 -263.306835  17.972  -848.338202  -853.034480  -857.775938  -792.648661
61          gdb_62                    C(=O)C(=O)N      10.84211    4.279480    3.068370   5.1668   33.39 -0.2533 -0.0763  0.1770   381.9882  0.054577 -283.168740 -283.163262 -283.162318 -283.197298  17.525  -791.513497  -795.185680  -799.334142  -742.921710
62          gdb_63                       CC(C)C#C       7.92874    3.827200    2.825810   0.6578   51.20 -0.2589  0.0571  0.3160   481.9854  0.112471 -195.186772 -195.180446 -195.179502 -195.215658  22.569 -1224.099377 -1231.684078 -1238.797520 -1143.106162
63          gdb_64                       CC(C)C#N       7.90009    3.954660    2.886430   3.9512   46.23 -0.3180  0.0365  0.3545   460.6940  0.102281 -211.295796 -211.289821 -211.288877 -211.324525  20.467 -1143.908746 -1150.824523 -1157.344969 -1069.194387
64          gdb_65                       CC(N)C#N       8.30095    3.976150    2.937640   2.7429   42.87 -0.2704  0.0278  0.2983   440.0738  0.091554 -227.338075 -227.332253 -227.331309 -227.366638  19.946 -1021.835028 -1027.957633 -1033.885083  -953.393876
65          gdb_66                       CC(O)C#C       8.55919    3.899520    2.918690   1.3582   44.03 -0.2665  0.0336  0.3001   444.6452  0.088908 -231.108368 -231.102292 -231.101348 -231.137061  21.306 -1038.566928 -1044.530774 -1050.458224  -970.567543
66          gdb_67                       CC(O)C#N       8.55908    4.016710    2.978820   3.2690   39.28 -0.3051  0.0115  0.3166   424.3395  0.078602 -247.214861 -247.209162 -247.208218 -247.243338  19.252  -956.788073  -962.099309  -967.433763  -895.030519
67          gdb_68                       CC(C)C=O       7.66289    3.709250    2.799370   2.6921   46.58 -0.2469 -0.0188  0.2281   482.0475  0.112328 -232.364952 -232.358577 -232.357633 -232.394589  21.434 -1199.233077 -1206.786403 -1213.899845 -1118.455099
68          gdb_69                       CC(O)C=O       8.31096    4.079630    2.929180   2.8354   39.16 -0.2550 -0.0279  0.2271   432.1489  0.088443 -268.287661 -268.281505 -268.280561 -268.316982  20.344 -1014.399046 -1020.312064 -1026.239514  -946.537713
69          gdb_70                       CN(C)C=O       8.93310    4.194050    2.960460   3.7163   44.42 -0.2424  0.0327  0.2751   441.8500  0.102270 -248.430371 -248.424309 -248.423365 -248.459383  19.918 -1091.679917 -1098.540473 -1105.060919 -1016.887120
70          gdb_71                       CC(=O)CO      10.13982    3.813460    2.869650   2.9514   39.33 -0.2699 -0.0262  0.2437   440.1727  0.088924 -268.301176 -268.295084 -268.294140 -268.331307  19.824 -1022.879831 -1028.833008 -1034.760458  -955.526780
71          gdb_72                       CCC(=O)C       9.55216    3.578440    2.734100   2.6168   46.19 -0.2423 -0.0072  0.2351   489.8518  0.112006 -232.377706 -232.371073 -232.370129 -232.408256  21.716 -1207.236327 -1214.627756 -1221.741198 -1127.031264
72          gdb_73                       CCC(=O)N       9.78802    3.784410    2.844160   3.4990   42.54 -0.2438  0.0355  0.2793   457.4470  0.101847 -248.448467 -248.441988 -248.441044 -248.478935  21.374 -1103.035320 -1109.634205 -1116.154651 -1029.156176
73          gdb_74                       CC(=O)NC      10.01185    3.841950    2.876350   3.5402   43.61 -0.2418  0.0387  0.2805   458.9803  0.101735 -248.443503 -248.436899 -248.435955 -248.474272  20.967 -1099.920366 -1106.440812 -1112.961258 -1026.230101
74          gdb_75                       CNC(=O)N      10.44045    4.046920    2.985470   3.5648   39.51 -0.2436  0.0599  0.3034   428.4040  0.091713 -264.504487 -264.498452 -264.497508 -264.533633  20.274  -989.584203  -995.572521 -1001.499971  -921.252865
75          gdb_76                       COC(C)=N       9.69683    4.153300    3.017030   1.1876   43.57 -0.2595  0.0352  0.2948   443.1687  0.102062 -248.416462 -248.410358 -248.409414 -248.445651  20.256 -1082.951895 -1089.786095 -1096.306541 -1008.270166
76          gdb_77                       CC(=O)OC      10.20392    4.168340    3.072810   1.7569   39.33 -0.2685  0.0174  0.2859   427.6606  0.089436 -268.321270 -268.315051 -268.314106 -268.351214  19.501 -1035.488996 -1041.362481 -1047.289303  -968.018601
77          gdb_78                       COC(=O)N      10.68182    4.395320    3.179690   2.3290   35.50 -0.2669  0.0575  0.3244   398.5908  0.079271 -284.385189 -284.379361 -284.378417 -284.414085  19.084  -926.994573  -932.224233  -937.558687  -865.243922
78          gdb_79                     C(C(=O)N)O      10.20696    3.931350    2.921900   4.5676   35.87 -0.2460  0.0273  0.2733   418.5967  0.078222 -284.360325 -284.354148 -284.353204 -284.390143  20.089  -911.392189  -916.402848  -921.737302  -850.220102
79          gdb_80               [NH3+]CC([O-])=O      10.14389    4.071400    3.022230   5.3004   35.19 -0.2527  0.0208  0.2735   408.0279  0.080317 -284.372483 -284.367172 -284.366228 -284.400950  17.931  -919.021443  -924.575526  -929.909980  -857.001591
80          gdb_81                        CC(C)CO       7.57282    3.525500    2.658610   1.3149   49.26 -0.2629  0.0789  0.3418   516.4357  0.136209 -233.551389 -233.544542 -233.543598 -233.581067  23.924 -1315.881353 -1324.915600 -1333.215034 -1221.758140
81          gdb_82                        CC(O)CO       6.65080    4.193170    3.394410   2.2854   42.01 -0.2597  0.0631  0.3228   438.3028  0.113450 -269.479234 -269.472993 -269.472049 -269.508213  22.072 -1134.270208 -1141.906993 -1149.020435 -1052.823305
82          gdb_83                        CCC(C)C       7.26511    3.328740    2.544910   0.0618   56.26 -0.3085  0.0850  0.3934   565.8412  0.159632 -197.629387 -197.622325 -197.621381 -197.659365  25.169 -1501.159033 -1511.836098 -1521.321524 -1394.109135
83          gdb_84                        CCC(C)O       8.11598    3.436780    2.668690   1.3894   49.45 -0.2617  0.0733  0.3350   521.8605  0.136091 -233.555951 -233.549143 -233.548199 -233.585602  23.990 -1318.744049 -1327.802769 -1336.102203 -1224.603894
84          gdb_85                        CC(C)OC       7.55335    3.783230    2.805660   1.0758   49.80 -0.2476  0.0860  0.3336   507.9614  0.135681 -233.545899 -233.539034 -233.538090 -233.575820  23.573 -1312.436329 -1321.459280 -1329.758714 -1218.465601
85          gdb_86                      CC1(CC1)C       6.14183    5.176790    3.792970   0.1068   52.92 -0.2633  0.0893  0.3526   439.1643  0.137025 -196.409349 -196.403398 -196.402453 -196.437676  22.258 -1363.425827 -1373.022950 -1381.321757 -1268.710874
86          gdb_87                      CC1(CO1)C       6.49534    5.523290    3.910800   1.8235   45.70 -0.2596  0.0910  0.3505   405.5210  0.112851 -232.335768 -232.329981 -232.329037 -232.364091  20.719 -1180.919855 -1188.842156 -1195.955598 -1099.317329
87          gdb_88                      CC1(CC1)O       6.57648    5.316030    3.984530   1.3822   45.85 -0.2494  0.0776  0.3270   401.4888  0.113237 -232.333410 -232.327734 -232.326790 -232.361470  21.170 -1179.440189 -1187.432143 -1194.545585 -1097.672628
88          gdb_89                       N=C1CCO1      12.18399    5.138400    3.788680   2.5732   40.19 -0.2630  0.0277  0.2907   352.0378  0.080558 -247.201165 -247.196699 -247.195755 -247.228410  15.510  -948.193709  -954.278664  -959.613118  -885.663065
89          gdb_90                     C1CC(=O)C1      10.79571    4.787320    3.542920   2.7119   42.77 -0.2415 -0.0194  0.2222   379.6371  0.090544 -231.155780 -231.150804 -231.149859 -231.184401  17.076 -1068.318385 -1074.972490 -1080.899313 -1000.273819
90          gdb_91                       C1CNC1=O      12.23436    4.978950    3.705610   3.6671   39.73 -0.2500  0.0380  0.2880   355.0934  0.080442 -247.225618 -247.220897 -247.219953 -247.253218  16.100  -963.538187  -969.463127  -974.797581  -901.230308
91          gdb_92                       C1COC1=O      12.44643    5.233280    3.865990   3.9339   35.40 -0.2788  0.0089  0.2878   336.0792  0.068574 -267.106213 -267.101929 -267.100985 -267.133320  14.483  -900.881413  -906.192022  -910.933480  -845.001737
92          gdb_93                     C1C(=O)CN1      11.54185    4.903680    3.633090   2.5257   39.34 -0.2437 -0.0258  0.2179   359.1520  0.079650 -247.190194 -247.185543 -247.184599 -247.217688  16.083  -941.309308  -947.278174  -952.612628  -878.934914
93          gdb_94                     C1C(=O)CO1      12.18264    4.942280    3.681620   0.8477   35.94 -0.2647 -0.0352  0.2295   344.5473  0.066989 -267.068488 -267.063976 -267.063032 -267.095887  15.115  -877.208636  -882.376173  -887.117631  -821.512192
94          gdb_95                        CC1CCC1       9.63416    4.102540    3.286650   0.0950   52.94 -0.2896  0.0927  0.3823   455.0215  0.138424 -196.407957 -196.402450 -196.401505 -196.436159  20.299 -1362.552335 -1372.428071 -1380.726878 -1267.758943
95          gdb_96                        CC1CCO1       9.93129    4.563620    3.637040   1.6826   45.72 -0.2410  0.0915  0.3325   407.6909  0.114590 -232.331230 -232.325877 -232.324933 -232.359589  18.582 -1178.072219 -1186.266859 -1193.380301 -1096.492284
96          gdb_97                        CC1COC1      10.13697    4.325120    3.509120   1.8995   45.45 -0.2419  0.0814  0.3233   414.1575  0.114694 -232.325947 -232.320548 -232.319604 -232.354576  18.443 -1174.757089 -1182.922863 -1190.036306 -1093.346581
97          gdb_98                      C1CC(C1)O      10.09703    4.268650    3.404870   1.4604   45.55 -0.2560  0.0801  0.3361   413.9118  0.115063 -232.333258 -232.328097 -232.327153 -232.361103  19.023 -1179.344807 -1187.659929 -1194.773371 -1097.442332
98          gdb_99                      C1C(CO1)O      10.85394    4.528670    3.623280   2.4158   38.58 -0.2465  0.0604  0.3069   374.4087  0.091005 -268.248371 -268.243234 -268.242290 -268.276572  17.344  -989.744218  -996.296667 -1002.224117  -921.180074
99         gdb_100                        CC1CC1C       7.14221    4.370830    3.302650   0.1023   52.92 -0.2632  0.0940  0.3573   465.3301  0.137341 -196.406419 -196.400340 -196.399396 -196.435152  22.005 -1361.587226 -1371.104027 -1379.403461 -1267.127041
100        gdb_101                        CC1CC1O       7.36997    4.786620    3.531230   1.3092   45.84 -0.2518  0.0822  0.3340   418.2980  0.113827 -232.329070 -232.323327 -232.322383 -232.357426  20.702 -1176.716799 -1184.666711 -1191.780153 -1095.134982
101        gdb_102                        CC1CN1C       7.53724    4.745140    3.540490   1.2483   49.79 -0.2199  0.0931  0.3130   432.5081  0.125556 -212.438188 -212.432286 -212.431342 -212.466725  20.993 -1232.918388 -1241.657078 -1249.363516 -1144.712585
102        gdb_103                        CC1OC1C       8.15202    4.383130    3.433180   1.8159   46.02 -0.2573  0.0984  0.3557   432.2224  0.113178 -232.334436 -232.328570 -232.327626 -232.363064  20.451 -1180.084013 -1187.956741 -1195.070183 -1098.672878
103        gdb_104                        OC1CC1O       7.51163    5.385300    3.803140   2.4925   38.43 -0.2369  0.0642  0.3011   370.2795  0.090396 -268.251114 -268.245852 -268.244908 -268.278934  19.173  -991.465475  -997.939485 -1003.866935  -922.662251
104        gdb_105                      C1C2CC1C2       7.20812    7.206810    6.221760   0.0002   49.82 -0.2974  0.1082  0.4056   328.2069  0.116844 -195.158734 -195.154774 -195.153830 -195.185188  15.584 -1206.505279 -1215.574667 -1222.688109 -1123.985963
105        gdb_106                      C1C2CC1O2       7.76429    7.547630    6.462470   1.8725   42.39 -0.2352  0.0994  0.3346   298.4772  0.092109 -231.069318 -231.065445 -231.064501 -231.095721  14.648 -1014.062702 -1021.408949 -1027.336399  -944.626321
106        gdb_107                        C#CCC#C      19.32586    2.849980    2.521980   0.4777   45.22 -0.2633  0.0345  0.2978   470.3666  0.065276 -192.736096 -192.730524 -192.729580 -192.764175  19.399  -941.981370  -946.485002  -951.226460  -887.223680
107        gdb_108                        C#CCC#N      20.01906    2.897280    2.570990   3.5925   40.56 -0.2911  0.0111  0.3022   448.7393  0.055030 -208.842347 -208.837159 -208.836215 -208.870230  17.258  -860.050658  -863.906073  -868.054535  -811.547350
108        gdb_109                      C(C#N)C#N      21.05920    2.926090    2.610640   3.6958   36.12 -0.3494 -0.0151  0.3344   429.0927  0.044642 -224.944660 -224.939832 -224.938888 -224.972334  15.259  -775.648815  -778.840953  -782.396419  -733.391731
109        gdb_110                        C#CCC=O      24.42532    2.557900    2.407690   2.0711   41.41 -0.2583 -0.0337  0.2245   483.1343  0.065029 -229.918003 -229.912379 -229.911435 -229.946855  18.303  -919.453797  -923.924171  -928.665629  -864.925148
110        gdb_111                      C(C=O)C#N      26.22693    2.568630    2.424170   2.1720   36.79 -0.2868 -0.0568  0.2300   464.3999  0.054694 -246.023231 -246.017964 -246.017019 -246.051902  16.279  -836.881143  -840.686357  -844.834192  -788.616288
111        gdb_112                      C(=N)NC=O      11.16406    4.282690    3.095290   5.0884   38.80 -0.2491 -0.0216  0.2276   391.0845  0.068192 -263.280728 -263.275534 -263.274590 -263.308973  16.694  -849.516037  -854.254985  -858.996443  -793.990275
112        gdb_113                        N=COC=O      46.29840    2.586740    2.449860   4.2338   35.69 -0.2934 -0.0298  0.2636   460.7073  0.055229 -283.156647 -283.151564 -283.150620 -283.184645  15.704  -783.925031  -787.845080  -791.993542  -734.981839
113        gdb_114                      C(=O)NC=O      11.40917    4.382160    3.166090   5.2904   34.31 -0.2608 -0.0416  0.2191   372.7845  0.055704 -283.179781 -283.174760 -283.173816 -283.207861  15.692  -798.441824  -802.400778  -806.549240  -749.550088
114        gdb_115                        CC#CC#C     160.02654    2.048960    2.048960   1.1881   54.54 -0.2420 -0.0085  0.2335   576.5936  0.065688 -192.762455 -192.756657 -192.755713 -192.790147  19.382  -958.521880  -962.883695  -967.625153  -903.521344
115        gdb_116                        CC#CC#N     159.56146    2.076230    2.076230   5.1545   47.82 -0.2871 -0.0377  0.2494   553.2094  0.055566 -208.863267 -208.857880 -208.856936 -208.890804  17.054  -873.178146  -876.908687  -881.057149  -824.457720
116        gdb_117                        CC#CC=O      43.05987    2.119320    2.045640   3.7830   45.67 -0.2642 -0.0592  0.2051   568.7849  0.065532 -229.928448 -229.922366 -229.921422 -229.958956  18.156  -926.008129  -930.191104  -934.932562  -872.518634
117        gdb_118                         CC#CCO      25.23558    2.073220    1.962780   1.2486   46.92 -0.2421  0.0368  0.2789   613.8892  0.089036 -231.111403 -231.104707 -231.103763 -231.142502  20.884 -1040.471418 -1046.046208 -1051.973658  -973.981819
118        gdb_119                         CCC#CC      20.50649    2.074780    1.952490   0.0780   53.93 -0.2401  0.0631  0.3033   652.4812  0.112761 -195.196751 -195.189880 -195.188936 -195.228146  22.115 -1230.361289 -1237.603998 -1244.717440 -1150.942495
119        gdb_120                         CN=COC      27.37372    2.355100    2.229210   2.9091   46.78 -0.2481  0.0251  0.2732   567.5460  0.101110 -248.395289 -248.388824 -248.387880 -248.425185  20.343 -1069.665647 -1076.273316 -1082.793762  -995.427567
120        gdb_121                         CCCC#C      23.52902    2.220590    2.108220   0.7752   51.47 -0.2586  0.0583  0.3169   593.0141  0.112736 -195.186228 -195.179881 -195.178937 -195.215412  22.023 -1223.758012 -1231.329535 -1238.442977 -1142.951795
121        gdb_122                         CCCC#N      23.89209    2.251680    2.139400   4.0641   46.62 -0.3185  0.0365  0.3550   569.5065  0.102603 -211.295163 -211.289209 -211.288265 -211.324151  19.863 -1143.511533 -1150.440488 -1156.960934 -1068.959699
122        gdb_123                         CNCC#N      27.05050    2.373020    2.253330   4.1469   43.52 -0.2490  0.0208  0.2698   535.2152  0.091346 -227.324775 -227.318937 -227.317993 -227.353619  19.026 -1013.489158 -1019.601724 -1025.529174  -945.224337
123        gdb_124                         COCC#C      29.26507    2.425050    2.304450   1.3623   45.04 -0.2565  0.0324  0.2889   532.4302  0.088734 -231.092208 -231.086089 -231.085144 -231.121215  20.194 -1028.426383 -1034.363245 -1040.290068  -960.624035
124        gdb_125                         COCC#N      29.69812    2.464160    2.342730   4.5445   40.22 -0.2859  0.0080  0.2939   509.5881  0.078474 -247.198000 -247.192237 -247.191293 -247.226866  18.140  -946.207643  -951.478719  -956.813173  -884.694191
125        gdb_126                         C#CCCO      26.63096    2.289070    2.164650   1.3892   44.05 -0.2624  0.0549  0.3174   542.7424  0.089329 -231.106310 -231.100171 -231.099227 -231.135302  20.716 -1037.275515 -1043.199827 -1049.127277  -969.463754
126        gdb_127                       C(CO)C#N      27.12022    2.323750    2.199110   3.7158   39.41 -0.2914  0.0323  0.3237   519.4529  0.079045 -247.214450 -247.208670 -247.207726 -247.243281  18.636  -956.530166  -961.790574  -967.125028  -894.994751
127        gdb_128                         CCCC=O      20.60318    2.125640    2.082370   2.7552   47.03 -0.2487 -0.0195  0.2292   599.5103  0.112697 -232.363630 -232.357283 -232.356339 -232.393560  20.766 -1198.403511 -1205.974407 -1213.087849 -1117.809392
128        gdb_129                         CCNC=O      12.29542    2.952980    2.699650   3.6940   43.88 -0.2499  0.0335  0.2834   490.7040  0.102695 -248.436061 -248.429994 -248.429049 -248.466001  19.864 -1095.250444 -1102.107862 -1108.627680 -1021.039974
129        gdb_130                         CCOC=O      18.87188    2.547290    2.471330   4.0425   40.48 -0.2778  0.0091  0.2868   510.9124  0.089832 -268.307873 -268.301991 -268.301047 -268.337439  18.727 -1027.082258 -1033.167213 -1039.094663  -959.374665
130        gdb_131                         COCC=O      29.05433    2.285550    2.177050   2.7959   40.04 -0.2577 -0.0282  0.2295   546.3932  0.088447 -268.273240 -268.267033 -268.266088 -268.303120  19.186 -1005.349739 -1011.230753 -1017.157576  -937.839183
131        gdb_132                       C(CO)C=O      22.23659    2.166520    2.132870   1.4229   39.92 -0.2536 -0.0285  0.2250   550.4469  0.089449 -268.282665 -268.276602 -268.275658 -268.312338  19.422 -1011.264011 -1017.235387 -1023.162837  -943.623561
132        gdb_133                          CCCCC      17.04187    1.927130    1.829030   0.0603   56.80 -0.3105  0.0925  0.4030   721.0614  0.160138 -197.629416 -197.622321 -197.621376 -197.659721  24.552 -1501.177231 -1511.833588 -1521.318387 -1394.332528
133        gdb_134                          CCCCO      18.74523    1.969590    1.864710   1.3815   49.63 -0.2615  0.0813  0.3428   669.0122  0.136722 -233.549368 -233.542485 -233.541540 -233.579515  23.274 -1314.613157 -1323.624814 -1331.923621 -1220.784247
134        gdb_135                          CCCOC      20.12848    2.110470    2.005940   0.9755   50.27 -0.2500  0.0926  0.3426   647.6919  0.136321 -233.542445 -233.535569 -233.534624 -233.572603  22.785 -1310.268912 -1319.284962 -1327.583768 -1216.446904
135        gdb_136                          CCOCC      17.96080    2.239580    2.095780   0.9301   50.62 -0.2483  0.0931  0.3414   631.0818  0.136152 -233.547877 -233.541027 -233.540083 -233.578016  22.881 -1313.677541 -1322.709906 -1331.009340 -1219.843611
136        gdb_137                          COCCO      12.80895    2.783200    2.489220   2.2019   42.99 -0.2610  0.0821  0.3431   522.4181  0.113563 -269.465281 -269.458980 -269.458036 -269.494828  21.001 -1125.514575 -1133.113709 -1140.227151 -1044.424097
137        gdb_138                        C(CO)CO      20.79686    2.012680    1.900400   2.7191   42.52 -0.2607  0.0779  0.3386   618.0376  0.113242 -269.468415 -269.461727 -269.460783 -269.498456  22.005 -1127.481188 -1134.837476 -1141.950918 -1046.700700
138        gdb_139                       C#CC1CC1      15.92850    3.340910    3.170080   0.8635   48.65 -0.2425  0.0503  0.2928   429.6736  0.090505 -193.963318 -193.958152 -193.957208 -193.990986  18.785 -1084.222600 -1090.758107 -1096.685557 -1015.836042
139        gdb_140                       C#CC1CN1      17.05252    3.408800    3.262020   1.2763   45.22 -0.2422  0.0322  0.2744   408.3613  0.079399 -210.001565 -209.996559 -209.995615 -210.029132  17.704  -959.618766  -965.365493  -970.699947  -897.546203
140        gdb_141                       C#CC1CO1      18.69680    3.405090    3.260560   1.7013   41.39 -0.2650  0.0189  0.2839   397.8388  0.066467 -229.879598 -229.874690 -229.873746 -229.907107  16.924  -895.354314  -900.273985  -905.015443  -839.982920
141        gdb_142                       C1CC1C#N      15.97776    3.437710    3.256250   4.1966   43.50 -0.2931  0.0289  0.3220   407.3682  0.080403 -210.071468 -210.066701 -210.065757 -210.098937  16.544 -1003.483527 -1009.380229 -1014.714683  -941.349469
142        gdb_143                       N#CC1CN1      17.10357    3.509210    3.352990   2.8377   40.21 -0.2775  0.0076  0.2851   386.5557  0.069125 -226.107205 -226.102575 -226.101630 -226.134578  15.572  -877.304645  -882.398136  -887.138966  -821.487720
143        gdb_144                       N#CC1CO1      18.70863    3.507880    3.353040   3.6533   36.45 -0.3077 -0.0072  0.3004   376.0875  0.056139 -245.983375 -245.978827 -245.977883 -246.010694  14.866  -811.871144  -816.127538  -820.276000  -762.757897
144        gdb_145                       C1CC1C=O      16.01056    3.170290    3.019510   3.1470   44.10 -0.2486 -0.0157  0.2329   436.2586  0.090683 -231.145151 -231.140101 -231.139157 -231.173071  17.457 -1061.648592 -1068.256261 -1074.183711  -993.164142
145        gdb_146                       O=CC1CN1      12.11336    4.159990    3.925010   2.0300   40.19 -0.2639 -0.0381  0.2258   363.3567  0.079887 -247.184334 -247.179519 -247.178575 -247.211988  16.144  -937.632105  -943.498060  -948.832514  -875.358112
146        gdb_147                       O=CC1CO1      18.45912    3.252710    3.123100   2.3951   36.80 -0.2636 -0.0418  0.2217   402.0419  0.066465 -267.060326 -267.055484 -267.054540 -267.088115  15.818  -872.086908  -877.047366  -881.788824  -816.635193
147        gdb_148                       C1CN1C=O      14.74970    3.949530    3.428030   3.2517   40.77 -0.2555 -0.0013  0.2542   383.6013  0.079595 -247.192524 -247.187626 -247.186682 -247.220310  16.197  -942.771404  -948.585275  -953.919729  -880.580242
148        gdb_149                        CCC1CC1      11.92252    3.077440    2.777020   0.0950   52.90 -0.2723  0.0986  0.3709   514.3053  0.137725 -196.405320 -196.399392 -196.398448 -196.434166  21.364 -1360.897594 -1370.509149 -1378.808583 -1266.508317
149        gdb_150                        CCC1CO1      13.16352    3.252690    2.936660   1.7468   45.95 -0.2623  0.0976  0.3599   471.3094  0.113861 -232.328175 -232.322501 -232.321557 -232.356864  19.579 -1176.155179 -1184.148389 -1191.261831 -1094.782322
150        gdb_151                        CCN1CC1      12.65097    3.377810    3.011260   1.0617   50.07 -0.2299  0.0950  0.3249   474.3400  0.126034 -212.439286 -212.433577 -212.432633 -212.467838  20.247 -1233.607393 -1242.467192 -1250.173631 -1145.411003
151        gdb_152                        COC1CC1      13.06284    3.494770    3.123330   1.0906   46.29 -0.2440  0.0955  0.3395   452.0432  0.113725 -232.317400 -232.311743 -232.310798 -232.345925  19.738 -1169.393769 -1177.397647 -1184.510461 -1087.918001
152        gdb_153                        C1CC1CO      12.75002    3.205160    2.880610   1.3201   46.01 -0.2601  0.0790  0.3390   468.6229  0.114300 -232.324966 -232.319256 -232.318312 -232.353630  20.059 -1174.141503 -1182.112122 -1189.225564 -1092.752958
153        gdb_154                        OCC1CN1      13.52261    3.298480    2.975140   2.9395   42.64 -0.2436  0.0677  0.3113   445.0397  0.103108 -248.364357 -248.358808 -248.357864 -248.392932  19.038 -1050.255538 -1057.438006 -1063.958452  -975.188519
154        gdb_155                        OCC1CO1      13.91383    3.419250    3.064320   1.7822   38.70 -0.2641  0.0777  0.3418   424.2870  0.090736 -268.248806 -268.243491 -268.242547 -268.277228  18.033  -990.017184  -996.457937 -1002.385387  -921.591720
155        gdb_156                       C1CC=CC1       7.29736    7.214250    3.926270   0.1413   50.34 -0.2335  0.0325  0.2661   375.5096  0.116471 -195.226072 -195.221411 -195.220467 -195.253489  17.052 -1248.760480 -1257.389984 -1264.503426 -1166.845455
156        gdb_157                       C1COC=N1       8.50694    8.120070    4.382480   1.6299   38.70 -0.2479  0.0241  0.2720   315.6279  0.081779 -247.215049 -247.210764 -247.209820 -247.242343  14.168  -956.906044  -963.104578  -968.439032  -894.406148
157        gdb_158                       C1C=CCO1       8.03792    7.906470    4.194990   1.5715   43.73 -0.2303  0.0188  0.2491   336.0014  0.092218 -231.142581 -231.138099 -231.137155 -231.169932  15.461 -1060.035893 -1066.999988 -1072.927438  -991.194391
158        gdb_159                        C1CCCC1       6.46711    6.465390    3.729330   0.0010   52.00 -0.3078  0.0844  0.3922   414.0869  0.140316 -196.432825 -196.427608 -196.426663 -196.462198  18.624 -1378.157229 -1388.214943 -1396.513749 -1284.098650
159        gdb_160                        C1CCOC1       7.13328    6.907640    3.974810   1.4650   45.06 -0.2479  0.0825  0.3304   374.1439  0.116649 -232.351764 -232.346824 -232.345880 -232.380488  16.873 -1190.957489 -1199.411290 -1206.524732 -1109.606594
160        gdb_161                        C1COCO1       7.86090    7.514150    4.273740   1.3482   38.20 -0.2572  0.0865  0.3437   333.7970  0.092697 -268.273739 -268.269015 -268.268071 -268.302293  15.172 -1005.662866 -1012.474476 -1018.401926  -937.320233
161        gdb_162                      C1C2CCC12       9.13872    6.095420    4.767860   0.2527   48.92 -0.2519  0.0987  0.3506   350.7167  0.116089 -195.179738 -195.175335 -195.174391 -195.206606  16.868 -1219.685478 -1228.476879 -1235.590321 -1137.425951
162        gdb_163                      C1C2COC12      10.16649    6.452700    5.079310   1.7167   41.77 -0.2337  0.0853  0.3190   315.0958  0.091972 -231.093096 -231.088957 -231.088013 -231.119749  15.312 -1028.983611 -1036.162941 -1042.090391  -959.704107
163        gdb_164                      C1CC2OC12       9.60877    6.573660    5.009820   1.8518   41.80 -0.2517  0.0951  0.3468   317.7261  0.091787 -231.102112 -231.097923 -231.096979 -231.128841  15.427 -1034.641232 -1041.789187 -1047.716637  -965.409419
164        gdb_165                     c1c[nH]nc1       9.66859    9.446830    4.778210   2.2277   39.17 -0.2438  0.0239  0.2677   284.6224  0.071284 -226.144377 -226.140644 -226.139700 -226.170637  13.255  -900.630410  -906.286776  -911.028234  -844.115067
165        gdb_166                     c1cnn[nH]1      10.07849    9.915570    4.998180   4.2954   35.66 -0.2641 -0.0023  0.2618   266.8979  0.059084 -242.180146 -242.176561 -242.175617 -242.206312  12.248  -774.471608  -779.331665  -783.480127  -724.274653
166        gdb_167                     c1[nH]ncn1      10.29348    9.866160    5.037640   2.7900   35.01 -0.2705  0.0059  0.2764   264.8693  0.059902 -242.205627 -242.202078 -242.201134 -242.231775  11.923  -790.461165  -795.343812  -799.492274  -740.252915
167        gdb_168                     c1[nH]cnn1      10.04746    9.935090    4.995480   5.4980   35.27 -0.2551  0.0164  0.2715   266.6747  0.059116 -242.196351 -242.192733 -242.191789 -242.222534  12.360  -784.640391  -789.479741  -793.628203  -734.454104
168        gdb_169                     c1cn[nH]n1      10.30930    9.811170    5.027030   0.0597   35.30 -0.2742 -0.0055  0.2687   265.6333  0.059852 -242.186010 -242.182459 -242.181515 -242.212163  11.936  -778.151321  -783.032713  -787.181175  -727.946208
169        gdb_170                        c1cnoc1       9.84050    9.638610    4.869260   2.8629   35.74 -0.2677 -0.0138  0.2538   272.9362  0.058014 -245.994065 -245.990500 -245.989556 -246.020256  12.232  -818.579215  -823.452450  -827.600912  -768.758138
170        gdb_171                        c1conn1      10.42602    9.844050    5.063340   3.4411   32.49 -0.2862 -0.0440  0.2422   256.5774  0.045382 -262.035127 -262.031571 -262.030627 -262.061292  11.821  -695.741819  -699.731521  -703.286987  -652.281800
171        gdb_172                        c1ncon1      10.39572   10.149330    5.135520   1.1260   31.56 -0.3054 -0.0335  0.2719   253.5600  0.046608 -262.056533 -262.053124 -262.052180 -262.082625  11.003  -709.174276  -713.256222  -716.811688  -665.668450
172        gdb_173                        c1nnco1      10.38235   10.244730    5.156540   3.1035   31.41 -0.2889 -0.0178  0.2711   252.7276  0.046502 -262.065493 -262.062070 -262.061126 -262.091582  11.122  -714.796757  -718.869918  -722.425384  -671.289048
173        gdb_174                        c1nnno1      10.78306   10.411820    5.297100   2.8915   28.58 -0.3310 -0.0643  0.2667   239.8863  0.033398 -278.075775 -278.072348 -278.071404 -278.101859  10.820  -572.644633  -575.826104  -578.788574  -535.511161
174        gdb_175                        c1cnon1      10.52537    9.760610    5.064290   3.2148   32.29 -0.3213 -0.0515  0.2698   256.8034  0.045873 -262.017735 -262.014288 -262.013344 -262.043855  11.319  -684.828182  -688.886283  -692.441749  -641.339926
175        gdb_176                        c1nnon1      10.97997   10.240350    5.298630   1.9641   28.86 -0.3379 -0.0815  0.2563   240.0380  0.033459 -278.059333 -278.055942 -278.054997 -278.085400  10.694  -562.327130  -565.531191  -568.493034  -525.182990
176        gdb_177                        n1nnon1      11.40290   10.609300    5.495900   0.6581   25.66 -0.3671 -0.1073  0.2598   226.0123  0.020349 -294.081616 -294.078226 -294.077281 -294.107660  10.401  -427.705742  -430.021250  -432.390097  -396.924543
177        gdb_178                     CC(=NO)C#C       8.35402    2.389930    1.879810   0.6411   54.16 -0.2383 -0.0315  0.2068   618.9851  0.081951 -285.217962 -285.211126 -285.210182 -285.248449  23.675 -1054.885927 -1060.372866 -1066.299688  -985.262549
178        gdb_179                      CC(=NO)CO       5.71908    2.669180    1.861620   1.9975   49.13 -0.2502  0.0066  0.2567   639.6693  0.105605 -323.585680 -323.578268 -323.577324 -323.617025  25.106 -1148.613809 -1155.515780 -1162.628595 -1065.901848
179        gdb_180                      CCC(=NO)C       6.78280    2.185390    1.853560   0.6759   56.46 -0.2390  0.0173  0.2562   699.8479  0.129195 -287.662612 -287.654946 -287.654001 -287.694375  26.442 -1333.222564 -1341.742881 -1350.041060 -1237.657964
180        gdb_181                    C1CC(=NO)C1       9.18320    2.531550    2.061170   0.8763   53.48 -0.2405  0.0074  0.2479   599.0421  0.107557 -286.438084 -286.431900 -286.430956 -286.468514  21.872 -1192.671843 -1200.345023 -1207.457838 -1109.641735
181        gdb_182                    C1C(=NO)CN1       9.72664    2.547480    2.084110   1.2383   49.95 -0.2300  0.0026  0.2326   576.9778  0.096619 -302.472397 -302.466506 -302.465561 -302.501719  20.934 -1065.599388 -1072.567248 -1079.086439  -988.251374
182        gdb_183                    C1C(=NO)CO1      10.19354    2.539060    2.086880   1.1556   46.34 -0.2498 -0.0046  0.2452   562.0260  0.084017 -322.351046 -322.345309 -322.344365 -322.380266  19.932 -1001.721482 -1007.897426 -1013.824248  -931.047026
183        gdb_184                    C(F)(F)(F)F       5.71326    5.712790    5.712670   0.0003   15.93 -0.4286  0.1935  0.6221   279.3208  0.017147 -437.484875 -437.480956 -437.480011 -437.512059  12.639  -478.904201  -480.888385  -483.257231  -449.651614
184        gdb_185                     N=C1NC=CO1       9.03286    3.980560    2.762980   3.2823   44.74 -0.1947  0.0288  0.2235   443.1895  0.074595 -301.367422 -301.362374 -301.361430 -301.395667  18.338 -1000.069251 -1005.788995 -1011.122822  -935.416371
185        gdb_186                     N=C1OC=CO1       9.19863    4.126410    2.848570   3.6351   40.77 -0.2262  0.0118  0.2380   424.2581  0.062567 -321.236907 -321.232405 -321.231461 -321.264644  16.380  -930.440852  -935.614664  -940.355494  -872.206762
186        gdb_187              c1c[nH]c(=O)[nH]1       9.01341    3.896370    2.720390   3.6997   43.39 -0.1951  0.0406  0.2357   444.2644  0.075511 -301.405558 -301.400597 -301.399653 -301.433583  18.314 -1023.999934 -1029.774272 -1035.108098  -959.209002
187        gdb_188                 c1coc(=O)[nH]1       9.20111    4.035280    2.805070   4.6537   39.72 -0.2215  0.0207  0.2422   425.4583  0.063077 -321.276274 -321.271636 -321.270692 -321.304100  16.761  -955.143999  -960.232470  -964.973300  -896.965757
188        gdb_189                    c1coc(=O)o1       9.39188    4.183550    2.894300   4.4195   36.02 -0.2530  0.0027  0.2556   406.9334  0.050756 -341.145624 -341.141349 -341.140405 -341.173218  15.099  -885.430887  -889.858590  -894.006425  -833.844627
189        gdb_190                    Cc1ccc[nH]1       8.61149    3.432370    2.492280   1.9162   55.77 -0.1934  0.0496  0.2430   523.1127  0.109918 -249.397368 -249.391707 -249.390763 -249.426270  20.832 -1303.798040 -1311.800034 -1318.912849 -1220.065121
190        gdb_191                       Cc1ccco1       8.84271    3.545330    2.571150   0.5222   51.86 -0.2124  0.0239  0.2363   501.9826  0.097415 -269.267574 -269.262222 -269.261277 -269.296200  19.380 -1234.622075 -1241.929417 -1248.448608 -1157.453528
191        gdb_192                       Cc1cnco1       9.35773    3.581450    2.632600   2.0636   47.63 -0.2364  0.0066  0.2430   481.0455  0.086244 -285.328258 -285.323118 -285.322174 -285.356714  18.024 -1124.097660 -1130.648854 -1136.575676 -1053.199810
192        gdb_193                       Cc1ncco1       9.16324    3.718800    2.689510   1.3368   47.52 -0.2371  0.0082  0.2453   474.9666  0.086046 -285.330157 -285.324950 -285.324006 -285.358812  18.156 -1125.289299 -1131.798450 -1137.725273 -1054.516324
193        gdb_194                  c1cc([nH]c1)N       8.80085    3.533270    2.547190   1.5102   51.62 -0.1850  0.0556  0.2406   495.5949  0.099063 -265.441614 -265.436072 -265.435128 -265.470365  20.507 -1182.958631 -1190.146120 -1196.665938 -1105.508333
194        gdb_195                     c1cc(oc1)N       9.03471    3.700000    2.633270   1.5774   48.30 -0.1844  0.0397  0.2241   472.7151  0.086472 -285.313612 -285.308395 -285.307451 -285.341898  19.374 -1114.907163 -1121.410039 -1127.336861 -1043.902637
195        gdb_196                     c1c(ocn1)N       9.58198    3.738740    2.698460   2.9659   44.30 -0.2049  0.0202  0.2251   451.8468  0.075243 -301.373496 -301.368495 -301.367550 -301.401649  18.000 -1003.880741 -1009.629978 -1014.963177  -939.170130
196        gdb_197                     c1coc(n1)N       9.35884    3.912500    2.766250   1.8589   43.86 -0.2088  0.0284  0.2373   444.8744  0.075481 -301.381127 -301.376265 -301.375321 -301.409022  17.958 -1008.669262 -1014.505723 -1019.839549  -943.796754
197        gdb_198                  c1cc([nH]c1)O       8.91138    3.629310    2.578980   0.9982   47.38 -0.1814  0.0635  0.2449   474.5019  0.086400 -285.320198 -285.314886 -285.313942 -285.348469  19.901 -1119.039937 -1125.483200 -1131.410022 -1048.025999
198        gdb_199                  c1c([nH]cn1)O       9.43187    3.674790    2.644470   2.9380   43.45 -0.2022  0.0448  0.2470   453.0651  0.075256 -301.377995 -301.372972 -301.372028 -301.406090  18.316 -1006.703904 -1012.439336 -1017.773162  -941.956897
199        gdb_200                  c1cnc([nH]1)O       9.27499    3.844350    2.717840   2.1800   43.23 -0.2051  0.0505  0.2555   445.8144  0.075677 -301.389192 -301.384370 -301.383426 -301.417032  18.016 -1013.730122 -1019.591683 -1024.925510  -948.823101
200        gdb_201                    Cc1cc[nH]c1       8.67353    3.343710    2.449920   1.6978   55.32 -0.1982  0.0533  0.2515   528.9258  0.109903 -249.395323 -249.389640 -249.388696 -249.424242  20.948 -1302.514784 -1310.502973 -1317.615788 -1218.792533
201        gdb_202                    Cc1c[nH]cn1       9.00788    3.509630    2.565690   3.3147   51.32 -0.2157  0.0376  0.2533   500.6403  0.098598 -265.457424 -265.451994 -265.451050 -265.486153  19.536 -1192.879549 -1200.137318 -1206.657136 -1115.415445
202        gdb_203                       Cc1ccoc1       8.94272    3.370050    2.485330   0.8398   51.11 -0.2183  0.0250  0.2434   512.5694  0.097541 -269.263476 -269.258130 -269.257186 -269.292093  19.399 -1232.050543 -1239.361650 -1245.881469 -1154.876349
203        gdb_204                       Cc1cocn1       9.29377    3.532540    2.600860   1.3204   47.12 -0.2395  0.0074  0.2468   485.0096  0.086195 -285.326726 -285.321574 -285.320630 -285.355221  18.123 -1123.136316 -1129.679980 -1135.606802 -1052.262940
204        gdb_205                    c1c[nH]cc1N       8.86789    3.460130    2.497660   1.8044   51.67 -0.1741  0.0558  0.2299   500.1351  0.098959 -265.438520 -265.432959 -265.432015 -265.467025  20.983 -1181.017119 -1188.192684 -1194.712503 -1103.412453
205        gdb_206                  c1c(nc[nH]1)N       9.23894    3.651850    2.626440   3.0074   47.82 -0.1849  0.0391  0.2241   471.1830  0.087869 -281.504579 -281.499371 -281.498427 -281.532762  19.414 -1073.865564 -1080.373460 -1086.300283 -1002.436215
206        gdb_207                       c1cocc1N       9.15078    3.490980    2.535650   1.7218   47.62 -0.1947  0.0290  0.2237   483.7409  0.086736 -285.306999 -285.301863 -285.300919 -285.335180  19.259 -1110.757446 -1117.311150 -1123.237972 -1039.687032
207        gdb_208                     c1c(nco1)N       9.54923    3.681530    2.664980   1.6737   43.75 -0.2057  0.0107  0.2164   455.3577  0.075457 -301.373831 -301.368911 -301.367967 -301.401842  17.986 -1004.090956 -1009.891022 -1015.224848  -939.291239
208        gdb_209                    c1c[nH]cc1O       8.97547    3.516430    2.526570   1.6811   47.51 -0.1864  0.0500  0.2364   480.4033  0.086407 -285.316421 -285.311084 -285.310140 -285.344731  19.995 -1116.669836 -1123.097410 -1129.024233 -1045.680370
209        gdb_210                  c1c(nc[nH]1)O       9.37443    3.726610    2.666570   2.8207   43.71 -0.2006  0.0315  0.2321   450.9127  0.075668 -301.385442 -301.380615 -301.379671 -301.413294  18.065 -1011.376963 -1017.235387 -1022.569214  -946.477472
210        gdb_211                     c1c(nco1)O       9.68470    3.754900    2.705820   0.4508   39.79 -0.2242  0.0010  0.2252   435.5044  0.063161 -321.252793 -321.248210 -321.247265 -321.280543  16.639  -940.409460  -945.532444  -950.272647  -882.183528
211        gdb_212                       Cn1cccc1       8.71953    3.566890    2.573620   2.0318   55.54 -0.2006  0.0463  0.2469   510.1975  0.110002 -249.387499 -249.381908 -249.380963 -249.416542  20.193 -1297.605153 -1305.651074 -1312.763261 -1213.960714
212        gdb_213                       Cn1ccnc1       9.19623    3.614660    2.637990   3.9054   51.11 -0.2216  0.0324  0.2541   488.8221  0.098859 -265.447270 -265.441887 -265.440943 -265.476219  18.783 -1186.507822 -1193.795084 -1200.314903 -1109.181771
213        gdb_214                       c1ccccc1       5.71227    5.711750    2.856010   0.0000   57.28 -0.2475  0.0029  0.2503   456.6788  0.100175 -232.164586 -232.160188 -232.159244 -232.192047  17.214 -1306.672031 -1314.578644 -1321.098463 -1229.028460
214        gdb_215                       c1ccncc1       6.06065    5.836830    2.973320   2.1103   53.03 -0.2518 -0.0225  0.2293   432.2254  0.088683 -248.211932 -248.207665 -248.206721 -248.239325  16.093 -1187.777901 -1194.877537 -1200.804360 -1116.469033
215        gdb_216                       c1cnccn1       6.43370    5.949580    3.091090   0.0000   49.20 -0.2493 -0.0511  0.1982   408.9330  0.076740 -264.255612 -264.251446 -264.250502 -264.282954  15.146 -1066.583322 -1072.857157 -1078.190984 -1001.619826
216        gdb_217                       c1cncnc1       6.30165    6.096720    3.098750   2.2031   48.47 -0.2531 -0.0415  0.2116   408.2875  0.076933 -264.261826 -264.257646 -264.256702 -264.289179  15.138 -1070.482663 -1076.747713 -1082.081540 -1005.526069
217        gdb_218                       c1ncncn1       6.46740    6.467020    3.233600   0.0001   43.74 -0.2768 -0.0554  0.2214   384.8085  0.065246 -280.314080 -280.309970 -280.309026 -280.341405  14.209  -954.668347  -960.088142  -964.828973  -896.071557
218        gdb_219                    CC(C)(C)C#C       4.51049    2.684090    2.683780   0.6082   62.05 -0.2585  0.0629  0.3214   624.7654  0.140054 -234.476516 -234.468849 -234.467905 -234.506959  28.513 -1501.725673 -1511.135171 -1520.026973 -1399.211411
219        gdb_220                    CC(C)(C)C#N       4.48834    2.745420    2.745250   3.9525   56.90 -0.3156  0.0438  0.3594   602.0353  0.129886 -250.585843 -250.578524 -250.577580 -250.616127  26.404 -1421.725178 -1430.463869 -1438.762675 -1325.488516
220        gdb_221                    CC(C)(C#N)N       4.64233    2.794730    2.748280   2.8519   53.67 -0.2675  0.0349  0.3024   580.9124  0.119019 -266.630629 -266.623452 -266.622508 -266.660779  25.930 -1301.224625 -1309.163242 -1316.869052 -1211.281250
221        gdb_222                    CC(C)(C#C)O       4.76694    2.767510    2.711340   1.7721   54.93 -0.2589  0.0425  0.3014   587.1297  0.116168 -270.399081 -270.391629 -270.390685 -270.429359  27.393 -1316.801281 -1324.567960 -1332.273771 -1227.298417
222        gdb_223                    CC(C)(C#N)O       4.74650    2.833770    2.774520   4.8465   49.98 -0.2931  0.0216  0.3148   564.6480  0.105718 -286.506282 -286.499096 -286.498152 -286.536500  25.460 -1235.466702 -1242.511118 -1249.623933 -1152.303562
223        gdb_224                    CC(C)(C)C=O       4.42313    2.762030    2.722570   2.5692   56.92 -0.2470 -0.0179  0.2291   611.1634  0.139975 -271.656372 -271.648691 -271.647747 -271.687368  27.295 -1477.911079 -1487.311164 -1496.202967 -1375.487805
224        gdb_225                    CC(C)(C=O)O       4.61750    2.838290    2.809280   2.8176   49.70 -0.2523 -0.0258  0.2265   570.0556  0.115843 -307.582044 -307.574410 -307.573465 -307.613529  26.432 -1294.936358 -1302.588202 -1310.293385 -1205.934874
225        gdb_226                     CC(C)(C)CO       4.38057    2.601110    2.594150   1.3469   59.72 -0.2638  0.0725  0.3363   650.4504  0.163869 -272.841336 -272.833190 -272.832246 -272.872437  29.797 -1593.635034 -1604.520433 -1614.598227 -1477.906687
226        gdb_227                     CC(C)(CO)O       4.50357    2.673690    2.670440   0.1987   52.67 -0.2619  0.0727  0.3346   609.3369  0.139933 -308.769557 -308.761514 -308.760570 -308.800675  28.879 -1412.259833 -1421.432132 -1430.323934 -1309.657091
227        gdb_228                     CCC(C)(C)C       4.26790    2.475160    2.466340   0.0414   66.63 -0.3031  0.0748  0.3780   704.4105  0.187572 -236.917458 -236.909222 -236.908277 -236.948672  30.906 -1777.735507 -1790.342163 -1801.605322 -1648.963130
228        gdb_229                     CCC(C)(C)O       4.53270    2.586440    2.520340   1.3435   59.74 -0.2601  0.0658  0.3259   660.7696  0.163685 -272.847530 -272.839427 -272.838483 -272.878675  29.948 -1597.521825 -1608.434206 -1618.512001 -1481.821088
229        gdb_230                     CC(C)(C)OC       4.35981    2.719890    2.716300   1.0896   60.03 -0.2455  0.0790  0.3245   644.1742  0.163225 -272.835594 -272.827416 -272.826471 -272.867062  29.597 -1590.031877 -1600.897196 -1610.974363 -1474.533826
230        gdb_231                     CC#CC(=O)C       9.59568    1.744000    1.503290   3.5644   56.61 -0.2532 -0.0449  0.2082   786.3721  0.093473 -269.230258 -269.222736 -269.221792 -269.263526  23.826 -1211.205949 -1217.151597 -1223.671415 -1136.950299
231        gdb_232                     CC#CC(=O)N      10.67595    1.758210    1.523990   4.0759   52.60 -0.2502 -0.0160  0.2342   756.8071  0.082966 -285.300440 -285.292874 -285.291930 -285.334226  23.663 -1106.641614 -1111.670472 -1117.597294 -1039.088388
232        gdb_233                      CC#CC(C)C       7.46440    1.708770    1.479820   0.1156   65.24 -0.2404  0.0633  0.3036   861.2875  0.140828 -234.486176 -234.478004 -234.477059 -234.519337  27.581 -1507.787410 -1516.880016 -1525.771191 -1406.978717
233        gdb_234                      CC#CC(C)O       8.01526    1.713590    1.497410   1.8900   57.94 -0.2492  0.0416  0.2908   819.2949  0.117252 -270.408713 -270.400789 -270.399845 -270.441577  26.384 -1322.845448 -1330.315942 -1338.021753 -1234.965322
234        gdb_235                     CC(=O)CC#C       7.67676    2.295750    1.878880   2.2729   51.94 -0.2460 -0.0185  0.2275   636.8813  0.093109 -269.219315 -269.212283 -269.211339 -269.250569  23.951 -1204.339118 -1210.592245 -1217.112064 -1128.819665
235        gdb_236                     CC(=O)CC#N       9.67999    2.172170    1.813630   5.6789   47.48 -0.2740 -0.0370  0.2370   640.5669  0.082597 -285.324641 -285.317853 -285.316909 -285.356331  21.969 -1121.827960 -1127.345019 -1133.271841 -1052.959474
236        gdb_237                     C#CCC(=O)N       9.41680    2.220290    1.858620   3.7732   48.37 -0.2498  0.0244  0.2742   627.6953  0.082749 -285.287913 -285.280928 -285.279984 -285.319587  23.677 -1098.780809 -1104.174249 -1110.101072 -1029.902284
237        gdb_238                   C(C#N)C(=O)N       9.72555    2.254460    1.874100   6.7117   43.68 -0.2741  0.0051  0.2792   603.7082  0.072367 -301.394865 -301.388190 -301.387246 -301.426589  21.668 -1017.289980 -1021.988768 -1027.322594  -954.820204
238        gdb_239                     CC(=N)NC=O       7.49331    2.715790    2.017780   0.9105   50.18 -0.2611 -0.0177  0.2434   587.7789  0.096761 -302.588564 -302.582194 -302.581250 -302.618688  21.828 -1138.495226 -1145.162509 -1151.682328 -1061.650474
239        gdb_240                     CC(=N)OC=O       9.27563    2.246060    1.834790   4.0954   45.30 -0.2723 -0.0251  0.2472   632.4706  0.083113 -322.460671 -322.454075 -322.453130 -322.491611  21.350 -1070.512156 -1076.149070 -1082.075265 -1000.917016
240        gdb_241                     CC(=O)CC=O       7.62965    2.075000    1.801930   2.6833   48.15 -0.2505 -0.0381  0.2124   667.8025  0.093220 -306.397642 -306.390688 -306.389744 -306.429362  22.667 -1179.565063 -1185.866508 -1192.386327 -1104.082005
241        gdb_242                     CC(=O)NC=N       8.55761    2.467230    1.938290   5.1423   49.82 -0.2397 -0.0114  0.2283   621.2041  0.095742 -302.579654 -302.572770 -302.571825 -302.610884  22.603 -1132.904121 -1139.248865 -1145.768056 -1056.753394
242        gdb_243                     CC(=O)NC=O       8.68161    2.491890    1.959850   5.6602   45.18 -0.2511 -0.0298  0.2213   600.4730  0.083351 -322.479769 -322.473128 -322.472183 -322.510598  21.535 -1082.496323 -1088.104999 -1094.031194 -1012.831529
243        gdb_244                     CC(=O)OC=N       9.62372    2.253490    1.846760   0.9137   45.91 -0.2768 -0.0235  0.2533   633.5112  0.083216 -322.464725 -322.458133 -322.457189 -322.495484  21.339 -1073.056078 -1078.695501 -1084.622324 -1003.347358
244        gdb_245                   C(=O)NC(=N)N       8.34296    2.734010    2.067510   2.4787   46.25 -0.2336 -0.0146  0.2189   561.2611  0.085930 -318.647923 -318.641827 -318.640883 -318.677490  21.711 -1027.139362 -1033.089402 -1039.016225  -956.322461
245        gdb_246                   C(C=O)C(=O)N       8.23674    2.106890    1.825600   3.7344   44.18 -0.2502 -0.0278  0.2223   637.4959  0.083052 -322.469844 -322.463011 -322.462067 -322.501174  22.336 -1076.268296 -1081.756490 -1087.683313 -1006.917884
246        gdb_247                   C(=N)NC(=O)N       8.72614    2.550840    1.998040   5.2585   46.05 -0.2443  0.0042  0.2484   586.8385  0.085659 -318.641916 -318.635509 -318.634565 -318.672134  22.001 -1023.369915 -1029.124800 -1035.051623  -952.961523
247        gdb_248                   C(=O)NC(=O)N       8.85115    2.583090    2.019920   6.1119   41.58 -0.2548 -0.0128  0.2420   566.0758  0.073232 -338.542975 -338.536767 -338.535823 -338.573022  20.960  -973.554486  -978.545692  -983.879519  -909.776353
248        gdb_249                     NC(=O)OC=N      10.30398    2.312320    1.888600   1.9940   42.07 -0.2743  0.0024  0.2767   600.1440  0.072700 -338.531538 -338.524995 -338.524050 -338.562187  21.164  -966.377665  -971.158656  -976.491855  -902.977293
249        gdb_250                      CC(C)CC#C       7.28576    2.053100    1.723070   0.6828   62.17 -0.2590  0.0553  0.3143   738.9549  0.140781 -234.476081 -234.468520 -234.467575 -234.506975  27.444 -1501.452707 -1510.928720 -1519.819895 -1399.221451
250        gdb_251                      CC(C)CC#N       7.32032    2.085650    1.745160   3.9826   57.19 -0.3161  0.0346  0.3507   713.1432  0.130632 -250.585183 -250.578000 -250.577056 -250.615918  25.297 -1421.311023 -1430.135054 -1438.433861 -1325.357366
251        gdb_252                      CC(O)CC#C       7.60425    2.094830    1.754540   1.4348   54.82 -0.2622  0.0545  0.3167   692.7907  0.117241 -270.401061 -270.393730 -270.392786 -270.431817  26.225 -1318.043749 -1325.886356 -1333.592167 -1228.840835
252        gdb_253                      CC(O)CC#N       8.13877    2.096860    1.788220   4.9064   50.45 -0.2866  0.0348  0.3214   674.7315  0.106844 -286.508374 -286.501342 -286.500397 -286.539045  24.229 -1236.779451 -1243.920503 -1251.032690 -1153.900572
253        gdb_254                      CN(C)CC#N       8.08563    2.190660    1.842580   4.0824   54.43 -0.2371  0.0217  0.2588   671.7683  0.119064 -266.609146 -266.602164 -266.601220 -266.639636  24.109 -1287.743849 -1295.804830 -1303.510641 -1198.013827
254        gdb_255                      CC(C)CC=O       7.05919    1.960280    1.676830   2.7416   57.47 -0.2481 -0.0197  0.2284   750.1795  0.140549 -271.653205 -271.645574 -271.644629 -271.685015  26.267 -1475.923758 -1485.355219 -1494.246394 -1374.011277
255        gdb_256                      CC(C)NC=O       6.05601    2.213020    1.979970   3.6603   54.80 -0.2484  0.0348  0.2832   684.3066  0.130467 -287.727890 -287.720480 -287.719536 -287.760264  25.451 -1374.185097 -1382.866056 -1391.164863 -1279.003904
256        gdb_257                      CC(C)OC=O       7.45140    2.035980    1.736850   4.1216   51.48 -0.2748  0.0115  0.2863   712.2912  0.117552 -307.602080 -307.594822 -307.593878 -307.634011  24.383 -1307.509128 -1315.396916 -1323.102727 -1218.787513
257        gdb_258                      CC(O)CC=O       7.69270    1.909980    1.635130   3.3205   50.52 -0.2437 -0.0204  0.2232   730.3237  0.117050 -307.577822 -307.570462 -307.569518 -307.609331  25.112 -1292.287015 -1300.110797 -1307.816607 -1203.300591
258        gdb_259                      CN(C)CC=O       8.00355    1.983250    1.714860   2.7328   54.59 -0.2267 -0.0252  0.2016   722.1956  0.129063 -287.681216 -287.673848 -287.672904 -287.712476  25.118 -1344.896742 -1353.604056 -1361.902863 -1249.016504
259        gdb_260                      CC(=O)CCO       8.72739    1.818090    1.547620   1.2601   50.08 -0.2458 -0.0111  0.2348   760.7320  0.117054 -307.586014 -307.578343 -307.577399 -307.618405  25.274 -1297.427568 -1305.056195 -1312.762006 -1208.994607
260        gdb_261                      CCCC(=O)C       8.36053    1.781700    1.523550   2.5426   57.31 -0.2415 -0.0071  0.2345   817.4605  0.140374 -271.666055 -271.658117 -271.657173 -271.699054  26.570 -1483.987249 -1493.226064 -1502.117867 -1382.820876
261        gdb_262                      CCCC(=O)N       8.69227    1.823510    1.566980   3.4104   53.75 -0.2430  0.0359  0.2789   778.0458  0.130316 -287.736841 -287.729087 -287.728143 -287.769373  26.190 -1379.801930 -1388.267026 -1396.565833 -1284.719883
262        gdb_263                      CCNC(=O)C       7.47672    2.043700    1.813540   3.4941   54.72 -0.2402  0.0381  0.2783   725.3315  0.130219 -287.734664 -287.726871 -287.725927 -287.767999  25.795 -1378.435843 -1386.876466 -1395.175273 -1283.857686
263        gdb_264                      CCNC(=O)N       8.47929    1.997760    1.720700   3.5648   50.96 -0.2427  0.0598  0.3025   719.1944  0.120088 -303.795699 -303.788437 -303.787493 -303.827496  25.169 -1268.131683 -1276.016334 -1283.722144 -1178.965792
264        gdb_265                      CCOC(=O)C       8.41550    2.087320    1.726340   1.9371   50.66 -0.2654  0.0196  0.2850   719.0142  0.117704 -307.614861 -307.607387 -307.606443 -307.647075  24.457 -1315.529320 -1323.281567 -1330.987377 -1226.985290
265        gdb_266                      CCOC(=O)N       8.98436    2.126970    1.758650   2.4228   46.82 -0.2644  0.0591  0.3235   686.2480  0.107556 -323.678800 -323.671741 -323.670797 -323.710041  24.010 -1207.047447 -1214.170929 -1221.283744 -1124.270225
266        gdb_267              C[NH2+]CC([O-])=O       7.07591    2.307900    2.074730   5.2128   46.17 -0.2494  0.0196  0.2691   624.3195  0.108531 -323.654114 -323.647610 -323.646666 -323.684532  22.427 -1191.556760 -1199.028509 -1206.141324 -1108.263098
267        gdb_268                      CC(=O)COC       8.89923    1.947680    1.647770   3.6117   51.17 -0.2449 -0.0102  0.2347   743.2534  0.116412 -307.571921 -307.564235 -307.563291 -307.604498  24.783 -1288.584084 -1296.203298 -1303.909109 -1200.267840
268        gdb_269                      COCC(=O)N       9.29932    1.997250    1.691780   4.2922   47.53 -0.2464  0.0274  0.2738   706.1403  0.106360 -323.641347 -323.633930 -323.632986 -323.673408  24.375 -1183.545352 -1190.444186 -1197.557001 -1101.282688
269        gdb_270                    C(CO)C(=O)N       9.17009    1.865440    1.581890   2.1536   46.39 -0.2471  0.0327  0.2798   722.9054  0.106736 -323.657279 -323.649644 -323.648700 -323.690210  25.021 -1193.542826 -1200.304863 -1207.417677 -1111.826094
270        gdb_271              [NH3+]CCC([O-])=O       8.91475    1.864140    1.628490  14.8809   54.51 -0.1670 -0.0333  0.1338   714.9069  0.107753 -323.582949 -323.575941 -323.574996 -323.614532  23.572 -1146.900082 -1154.055567 -1161.167754 -1064.337468
271        gdb_272                       CC(C)CCO       6.81970    1.722050    1.475220   1.3839   60.25 -0.2613  0.0807  0.3420   850.8528  0.164714 -272.837559 -272.829406 -272.828462 -272.869568  28.734 -1591.264933 -1602.145939 -1612.223733 -1476.106363
272        gdb_273                       CC(O)CCO       7.42150    1.747610    1.516790   0.1800   53.18 -0.2583  0.0719  0.3302   802.5075  0.141169 -308.764658 -308.756772 -308.755828 -308.796363  27.553 -1409.185666 -1418.456484 -1427.348287 -1306.951272
273        gdb_274                       CCCC(C)C       6.59674    1.694780    1.458460   0.0898   67.45 -0.3042  0.0859  0.3901   906.7075  0.188151 -236.917664 -236.909314 -236.908370 -236.949789  29.991 -1777.864774 -1790.399894 -1801.663680 -1649.664058
274        gdb_275                       CCCC(C)O       7.16040    1.718930    1.499150   1.3758   60.39 -0.2613  0.0739  0.3352   858.1408  0.164563 -272.844560 -272.836468 -272.835524 -272.876391  28.823 -1595.658123 -1606.577407 -1616.655202 -1480.387857
275        gdb_276                       CCOC(C)C       6.73269    1.928120    1.630860   0.9735   61.19 -0.2458  0.0875  0.3333   814.3456  0.163926 -272.839582 -272.831387 -272.830442 -272.871875  28.558 -1592.534383 -1603.389034 -1613.466201 -1477.554027
276        gdb_277                       CC(C)COC       6.99745    1.882830    1.600430   0.9451   61.01 -0.2508  0.0876  0.3384   817.8428  0.164270 -272.832690 -272.824541 -272.823597 -272.864643  28.268 -1588.209591 -1599.093107 -1609.170902 -1473.015882
277        gdb_278                       COCC(C)O       6.31223    2.137330    1.915650   2.2037   53.61 -0.2581  0.0777  0.3359   711.2834  0.141325 -308.759135 -308.751467 -308.750523 -308.790567  26.669 -1405.719934 -1415.127549 -1424.019351 -1303.314230
278        gdb_279                   CC(=O)C(=O)C       5.28135    3.369300    2.109930   0.0005   47.03 -0.2408 -0.0826  0.1582   581.3370  0.092927 -306.406578 -306.399338 -306.398393 -306.438310  23.569 -1185.172483 -1191.294461 -1197.813652 -1109.696956
279        gdb_280                   CC(=O)C(=N)N       5.34084    3.551100    2.164910   1.9354   48.43 -0.2483 -0.0515  0.1968   562.5203  0.095520 -302.580808 -302.574009 -302.573065 -302.611309  23.683 -1133.628266 -1140.026348 -1146.546167 -1057.020085
280        gdb_281                   CC(=O)C(=O)N       5.43774    3.547140    2.175170   1.1652   43.45 -0.2416 -0.0632  0.1784   547.5835  0.083247 -322.482659 -322.475927 -322.474982 -322.513285  22.796 -1084.309824 -1089.861396 -1095.787591 -1014.517646
281        gdb_282           NC(=[NH2+])C([O-])=O       5.47512    3.912020    2.281710   8.5052   41.06 -0.2349 -0.0376  0.1973   506.6426  0.073524 -338.530072 -338.524237 -338.523292 -338.559249  20.891  -965.457737  -970.683004  -976.016203  -901.133672
282        gdb_283                 C(=O)(C(=O)N)N       5.64251    3.736540    2.247930   0.0024   39.85 -0.2422 -0.0321  0.2100   513.8164  0.073748 -338.559964 -338.553802 -338.552858 -338.589499  21.839  -984.215236  -989.235308  -994.569135  -920.115819
283        gdb_284                    CC(C)C(=O)C       4.73706    2.780110    2.250100   2.5905   56.80 -0.2389 -0.0081  0.2308   650.5524  0.140412 -271.665153 -271.657306 -271.656362 -271.697004  27.077 -1483.421236 -1492.717154 -1501.608957 -1381.534482
284        gdb_285                    CC(C)C(=O)N       4.90809    2.614860    2.523560   3.4399   53.35 -0.2409  0.0371  0.2780   617.1359  0.130071 -287.737498 -287.729645 -287.728701 -287.770224  26.737 -1380.214203 -1388.617176 -1396.915983 -1285.253894
285        gdb_286            CC([NH3+])C([O-])=O       4.85146    3.446220    2.149570   5.0933   45.76 -0.2510  0.0174  0.2683   578.6969  0.108391 -323.665247 -323.658667 -323.657723 -323.695493  23.344 -1198.542818 -1205.966876 -1213.079691 -1115.141224
286        gdb_287                    CC(O)C(C)=O       4.86781    3.194390    2.143280   2.9304   49.94 -0.2630 -0.0258  0.2371   606.3478  0.117268 -307.594137 -307.586914 -307.585970 -307.625022  25.252 -1302.524824 -1310.434575 -1318.140385 -1213.146834
287        gdb_288                    CC(O)C(N)=O       5.05033    3.248970    2.236980   4.1096   46.24 -0.2600  0.0186  0.2786   574.3293  0.106920 -323.665987 -323.658861 -323.657917 -323.696840  24.979 -1199.007174 -1206.088613 -1213.201428 -1115.986478
288        gdb_289                    CC(=O)N(C)C       4.91512    3.393170    2.086100   3.5335   54.99 -0.2342  0.0354  0.2696   622.3344  0.129864 -287.723848 -287.716142 -287.715198 -287.755519  25.808 -1371.648705 -1380.143922 -1388.442729 -1276.026374
289        gdb_290                    CN(C)C(=O)N       5.07057    3.519400    2.144430   3.6689   50.94 -0.2306  0.0604  0.2909   591.7927  0.119711 -303.785832 -303.778493 -303.777549 -303.816841  25.100 -1261.940052 -1269.776384 -1277.482195 -1172.279683
290        gdb_291                     CC(C)C(C)C       4.19798    2.865490    1.863590   0.0000   66.87 -0.3016  0.0822  0.3838   747.1084  0.187721 -236.916033 -236.907667 -236.906723 -236.947920  30.606 -1776.841307 -1789.366386 -1800.630173 -1648.491243
291        gdb_292                     CC(C)C(C)O       4.47958    2.669660    2.289420   1.4140   59.83 -0.2613  0.0684  0.3297   675.0478  0.164151 -272.843742 -272.835600 -272.834656 -272.875156  29.475 -1595.144821 -1606.032729 -1616.110524 -1479.612884
292        gdb_293                     CC(O)C(C)O       4.73128    2.643260    2.420910   0.1664   52.62 -0.2564  0.0643  0.3208   632.2372  0.140737 -308.772292 -308.764288 -308.763343 -308.804403  28.004 -1413.976070 -1423.172842 -1432.064017 -1311.996445
293        gdb_294                     CC1(CCC1)C       4.94405    3.069690    2.808610   0.0245   63.32 -0.2837  0.0812  0.3649   603.4335  0.165997 -235.699029 -235.692187 -235.691243 -235.728837  26.214 -1641.011964 -1652.716261 -1662.794056 -1524.728271
294        gdb_295                     CC1(CCO1)C       5.10608    3.286950    2.969980   1.6360   56.17 -0.2392  0.0812  0.3205   560.0105  0.141947 -271.626697 -271.619919 -271.618974 -271.656931  24.691 -1459.289750 -1469.256475 -1478.147650 -1356.388314
295        gdb_296                     CC1(COC1)C       5.16119    3.142480    2.831760   1.8880   56.09 -0.2425  0.0728  0.3154   569.1031  0.142192 -271.618179 -271.611373 -271.610429 -271.649191  24.362 -1453.944628 -1463.893783 -1472.785586 -1351.531394
296        gdb_297                     CC1(CCC1)O       5.17369    3.145050    2.900440   1.3454   56.29 -0.2526  0.0743  0.3269   562.0396  0.142376 -271.627826 -271.621262 -271.620317 -271.657345  25.093 -1459.998207 -1470.099220 -1478.990395 -1356.648103
297        gdb_298                     CC1(COC1)O       5.46124    3.214030    2.927610   2.4860   49.20 -0.2460  0.0616  0.3076   527.7516  0.118569 -307.544712 -307.538272 -307.537328 -307.574452  23.305 -1271.510192 -1279.911282 -1287.617093 -1181.413704
298        gdb_299                     CC1(C)CC1O       5.09266    2.973940    2.528920   1.2792   56.93 -0.2497  0.0830  0.3327   599.3920  0.141365 -271.621961 -271.614810 -271.613865 -271.652008  26.639 -1456.317867 -1466.050532 -1474.941707 -1353.299087
299        gdb_300                     CC1(O)CC1O       5.24096    3.070840    2.602890   1.9707   49.85 -0.2427  0.0794  0.3221   557.5787  0.117602 -307.546144 -307.539271 -307.538327 -307.575926  25.546 -1272.408784 -1280.538164 -1288.243974 -1182.338653
300        gdb_301                     CC1CC1(C)C       4.93979    2.826880    2.432350   0.0963   64.09 -0.2558  0.0887  0.3445   649.5784  0.164890 -235.698987 -235.691505 -235.690560 -235.729399  27.904 -1640.985608 -1652.288300 -1662.365467 -1525.080931
301        gdb_302                     CC1CC1(C)O       5.09412    2.910730    2.502040   1.2745   56.95 -0.2458  0.0798  0.3256   607.2163  0.141106 -271.623957 -271.616756 -271.615812 -271.654105  26.806 -1457.570375 -1467.271664 -1476.163467 -1354.614973
302        gdb_303                     CC1OC1(C)C       5.42634    2.903600    2.438560   1.7972   56.95 -0.2545  0.0923  0.3468   616.1558  0.140619 -271.630416 -271.623061 -271.622116 -271.660915  26.504 -1461.623456 -1471.228108 -1480.119283 -1358.888310
303        gdb_304                     CC1(CN1C)C       5.05749    3.026860    2.585420   1.1514   60.96 -0.2190  0.0873  0.3063   612.8334  0.153033 -251.732828 -251.725481 -251.724536 -251.763141  26.999 -1513.616969 -1524.115195 -1533.599366 -1404.027542
304        gdb_305                    CC1CC(=N)O1       9.20563    2.658680    2.334190   2.8604   51.41 -0.2598  0.0305  0.2903   567.9978  0.108342 -286.498235 -286.492393 -286.491449 -286.527464  21.198 -1230.417137 -1238.304925 -1245.417740 -1146.633391
305        gdb_306                    CC1CC(=O)C1       9.35988    2.401740    2.082570   2.8997   53.83 -0.2394 -0.0163  0.2231   615.4797  0.118664 -270.446915 -270.440714 -270.439770 -270.476747  22.568 -1346.817547 -1355.369239 -1363.075050 -1257.034814
306        gdb_307                    CC1CC(=O)N1       9.37628    2.543370    2.246980   3.8550   50.75 -0.2465  0.0387  0.2852   578.1159  0.108284 -286.519735 -286.513686 -286.512742 -286.549288  21.755 -1243.908581 -1251.666474 -1258.779289 -1160.328147
307        gdb_308                    CC1CC(=O)O1       9.32445    2.681040    2.361850   4.1600   46.42 -0.2737  0.0124  0.2861   549.3072  0.096346 -306.403144 -306.397481 -306.396537 -306.432231  20.176 -1183.017617 -1190.129177 -1196.648995 -1105.882329
308        gdb_309                    CN1CC(=O)C1      10.23307    2.527880    2.170360   2.5981   51.10 -0.2304 -0.0233  0.2071   581.4874  0.107085 -286.476486 -286.470495 -286.469551 -286.505845  21.382 -1216.769444 -1224.563733 -1231.676548 -1133.067273
309        gdb_310                    C1C(CC1=O)O       9.88123    2.466680    2.127990   3.0457   46.78 -0.2420 -0.0206  0.2214   568.1088  0.095023 -306.369631 -306.363717 -306.362773 -306.399081  21.395 -1161.987908 -1168.941963 -1175.461781 -1085.080405
310        gdb_311                     CC1CC(C)C1       7.87940    2.194530    2.004830   0.1412   64.11 -0.2832  0.0906  0.3739   708.7554  0.166237 -235.700285 -235.693375 -235.692430 -235.730474  25.930 -1641.800115 -1653.461742 -1663.538909 -1525.755503
311        gdb_312                     CC1CC(C)O1       7.09839    2.517600    2.361310   1.5588   56.92 -0.2399  0.0942  0.3341   627.2141  0.142420 -271.628346 -271.621668 -271.620724 -271.658548  24.277 -1460.324512 -1470.353988 -1479.245791 -1357.402996
312        gdb_313                     CC1CC(O)C1       8.21533    2.250230    2.047330   1.3980   56.88 -0.2530  0.0788  0.3318   659.7290  0.142766 -271.624640 -271.618000 -271.617056 -271.654580  24.723 -1457.998964 -1468.052285 -1476.944088 -1354.913040
313        gdb_314                     CN1CC(C1)O       8.45455    2.486610    2.273520   1.5574   53.90 -0.2196  0.0838  0.3034   603.8647  0.131404 -287.657053 -287.650703 -287.649759 -287.686678  23.314 -1329.734242 -1339.080361 -1347.379167 -1232.828027
314        gdb_315                     OC1CC(O)C1       8.74308    2.252860    2.047820   1.3233   49.09 -0.2525  0.0691  0.3216   617.3904  0.119358 -307.548619 -307.542315 -307.541371 -307.578204  23.500 -1273.961869 -1282.448301 -1290.154111 -1183.768118
315        gdb_316                   CC12CC(C1)C2       5.99752    3.399060    3.398610   0.2077   61.09 -0.2934  0.0984  0.3917   520.6157  0.144312 -234.455424 -234.449921 -234.448977 -234.483864  21.869 -1488.490254 -1499.257680 -1508.149483 -1384.719090
316        gdb_317                   CC12CC(C1)O2       6.22463    3.603610    3.553600   1.8191   53.68 -0.2307  0.1012  0.3319   482.6135  0.119521 -270.370102 -270.364657 -270.363713 -270.398537  21.010 -1298.616698 -1307.642787 -1315.348598 -1207.957335
317        gdb_318                   CC12CN(C1)C2       6.36553    3.409580    3.409490   1.9709   57.23 -0.2257  0.0834  0.3091   503.8125  0.132764 -250.478855 -250.473446 -250.472502 -250.507275  21.040 -1354.589246 -1364.526478 -1372.825285 -1257.182906
318        gdb_319                   OC12CC(C1)C2       6.11821    3.563080    3.551000   1.3290   53.49 -0.2587  0.0809  0.3397   476.4978  0.120826 -270.382725 -270.377533 -270.376589 -270.410876  20.670 -1306.537744 -1315.722593 -1323.428404 -1215.700169
319        gdb_320                   OC12CN(C1)C2       6.47877    3.579610    3.568400   1.7613   50.04 -0.2445  0.0682  0.3126   459.4671  0.109323 -286.408473 -286.403385 -286.402441 -286.436586  19.785 -1174.090674 -1182.451604 -1189.564419 -1089.606628
320        gdb_321                    C#CC(=O)C#C       6.57168    2.879440    2.002170   3.1111   50.23 -0.2800 -0.0898  0.1902   559.9421  0.046910 -266.763445 -266.757444 -266.756500 -266.792861  20.497  -918.961830  -922.307708  -926.455543  -869.030939
321        gdb_322                    C#CC(=O)C#N       6.60238    2.924180    2.026600   3.7814   44.90 -0.3156 -0.1210  0.1947   539.3608  0.036304 -282.861121 -282.855418 -282.854474 -282.890406  18.651  -831.650228  -834.293923  -837.848762  -788.014507
322        gdb_323                  C(#N)C(=O)C#N       6.73683    2.936170    2.044920   0.6341   39.71 -0.3538 -0.1562  0.1977   520.8737  0.025540 -298.952950 -298.947520 -298.946576 -298.982096  16.955  -740.669580  -742.595406  -745.557248  -703.324010
323        gdb_324                    C#CC(=O)C=O       8.66117    2.476380    1.925770   4.3138   43.98 -0.2672 -0.1181  0.1491   570.4143  0.046458 -303.934323 -303.928202 -303.927258 -303.964386  19.716  -889.513460  -892.783410  -896.931244  -839.732544
324        gdb_325                  C(=O)C(=O)C#N       8.71899    2.492940    1.938640   1.4415   38.68 -0.2978 -0.1503  0.1475   551.5682  0.035739 -320.029854 -320.024005 -320.023061 -320.059734  18.042  -800.855851  -803.407303  -806.962141  -757.337475
325        gdb_326                  C(=O)C(=O)C=O      10.85937    2.224690    1.846430   3.4458   37.46 -0.2606 -0.1455  0.1151   583.5476  0.045968 -341.097446 -341.091177 -341.090233 -341.128555  18.951  -855.198758  -858.375209  -862.523043  -805.818192
326        gdb_327                     CC(C#C)C#C       5.48874    2.758810    1.956890   0.6022   56.95 -0.2622  0.0340  0.2962   627.8377  0.093567 -232.025930 -232.019028 -232.018084 -232.056008  24.829 -1219.664143 -1225.999474 -1232.519292 -1143.662763
327        gdb_328                     CC(C#C)C#N       5.52804    2.808210    1.984410   3.7481   51.99 -0.2879  0.0116  0.2995   605.1461  0.083296 -248.132701 -248.126157 -248.125213 -248.162616  22.726 -1138.059735 -1143.730534 -1149.657356 -1068.333445
328        gdb_329                     CC(C#N)C#N       5.61395    2.837650    2.007230   4.1272   47.23 -0.3433 -0.0129  0.3304   583.9904  0.072887 -264.235803 -264.229597 -264.228653 -264.265543  20.750 -1054.152997 -1059.146713 -1064.480540  -990.694266
329        gdb_330                     NC(C#C)C#N       5.66010    2.845290    2.011690   2.5088   48.67 -0.2798 -0.0030  0.2768   583.2106  0.072434 -264.171923 -264.165508 -264.164564 -264.201717  22.216 -1014.067722 -1018.930289 -1024.264115  -950.642877
330        gdb_331                   C(#N)C(C#N)N       5.74651    2.872920    2.032640   3.6178   43.93 -0.3037 -0.0279  0.2758   562.9596  0.061962 -280.273691 -280.267611 -280.266667 -280.303301  20.295  -929.323886  -933.507489  -938.248319  -872.160954
331        gdb_332                     C#CC(C#C)O       5.71265    2.818700    2.003220   1.3299   49.83 -0.2708  0.0039  0.2747   588.5174  0.070081 -267.944278 -267.937674 -267.936730 -267.974140  23.408 -1032.093545 -1036.838141 -1042.171967  -969.071561
332        gdb_333                     OC(C#C)C#N       5.76830    2.866300    2.031080   3.2630   45.03 -0.3019 -0.0199  0.2821   566.4572  0.059690 -284.048718 -284.042467 -284.041523 -284.078408  21.363  -949.026414  -953.103340  -957.844170  -892.273872
333        gdb_334                   C(#N)C(C#N)O       5.87397    2.891140    2.053050   2.3093   40.41 -0.3463 -0.0464  0.3000   546.2842  0.049170 -300.148891 -300.142982 -300.142038 -300.178386  19.442  -863.281702  -866.684055  -870.831890  -812.784170
334        gdb_335                     CC(C=O)C#C       5.76079    2.567610    1.907770   2.3065   52.76 -0.2536 -0.0324  0.2213   632.3767  0.093434 -269.207716 -269.200740 -269.199796 -269.238596  23.743 -1197.060641 -1203.348909 -1209.868727 -1121.306500
335        gdb_336                     CC(C=O)C#N       6.06166    2.541780    1.919910   2.7273   47.71 -0.2801 -0.0545  0.2256   611.9888  0.083083 -285.313284 -285.306637 -285.305693 -285.344071  21.730 -1114.701340 -1120.306878 -1126.233700 -1045.266214
336        gdb_337                     OC(C=O)C#C       6.90658    2.633270    2.095930   2.1664   45.31 -0.2709 -0.0493  0.2216   567.4229  0.070272 -305.130184 -305.123844 -305.122900 -305.160099  21.821 -1012.075381 -1016.985011 -1022.318838  -948.830631
337        gdb_338                     OC(C=O)C#N       7.04619    2.652580    2.113110   2.9799   40.49 -0.3073 -0.0733  0.2340   547.2998  0.059833 -321.233569 -321.227582 -321.226638 -321.263248  19.861  -928.346227  -932.588188  -937.329019  -871.330759
338        gdb_339                     CC(C=O)C=O       5.40263    2.498030    1.882840   3.0426   48.36 -0.2559 -0.0573  0.1986   637.0667  0.093292 -306.383308 -306.376314 -306.375370 -306.414827  22.644 -1170.570349 -1176.846694 -1183.366512 -1094.961162
339        gdb_340                     CN(C=N)C=O       9.01877    2.423380    1.933170   2.4166   51.06 -0.2595 -0.0171  0.2424   607.0428  0.096802 -302.579718 -302.573326 -302.572382 -302.609690  21.581 -1132.944282 -1139.597760 -1146.117578 -1056.004148
340        gdb_341                     CN(C=O)C=O       9.04216    2.437020    1.943000   0.6161   45.80 -0.2725 -0.0352  0.2374   588.7943  0.084124 -322.477268 -322.470851 -322.469907 -322.507813  20.743 -1080.926923 -1086.676161 -1092.602983 -1011.083916
341        gdb_342                   C(=O)C(C=O)O       7.13566    2.541070    2.181910   3.3417   41.69 -0.2649 -0.0663  0.1986   555.1885  0.070094 -342.307696 -342.301481 -342.300537 -342.337780  20.624  -986.789905  -991.777347  -997.111173  -923.395181
342        gdb_343                     CN=C(C#N)N       8.69706    2.399670    1.904930   5.1006   50.92 -0.2622 -0.0399  0.2223   616.0271  0.084203 -281.480993 -281.474271 -281.473326 -281.511080  22.896 -1059.065137 -1064.622984 -1070.549179  -988.830565
343        gdb_344                     CN=C(C=O)N       9.49914    2.312090    1.883080   2.7489   50.95 -0.2476 -0.0605  0.1870   629.4902  0.095327 -302.564379 -302.557593 -302.556649 -302.594563  23.292 -1123.318921 -1129.725160 -1136.244979 -1046.511820
344        gdb_345                     CCC(=O)C#C       8.71587    2.211870    1.803060   2.7330   53.26 -0.2640 -0.0552  0.2087   663.4092  0.093670 -269.216969 -269.210012 -269.209068 -269.247773  23.625 -1202.866982 -1209.167172 -1215.686991 -1127.065150
345        gdb_346                     CCC(=O)C#N       8.70299    2.230630    1.814990   3.5163   48.11 -0.2976 -0.0854  0.2122   643.1284  0.083070 -285.317454 -285.310810 -285.309865 -285.348030  21.820 -1117.318053 -1122.925473 -1128.851668 -1047.750522
346        gdb_347                     CNC(=N)C#N       8.75975    2.371300    1.888950   3.0753   50.21 -0.2527 -0.0407  0.2121   618.7695  0.084889 -281.484877 -281.478065 -281.477121 -281.515408  22.345 -1061.502382 -1067.003753 -1072.930576  -991.546424
347        gdb_348                     CNC(=O)C#C       8.88595    2.348920    1.879910   3.6839   51.00 -0.2591 -0.0243  0.2349   627.8913  0.083300 -285.282532 -285.275639 -285.274695 -285.313335  22.928 -1095.404183 -1100.855354 -1106.782176 -1025.979098
348        gdb_349                     COC(=O)C#C       9.60396    2.433660    1.965690   1.7556   46.66 -0.2806 -0.0424  0.2382   595.6777  0.071026 -305.155985 -305.149492 -305.148548 -305.186165  21.393 -1028.265740 -1033.079362 -1038.413188  -965.187281
349        gdb_350                     COC(=O)C#N       9.53061    2.465180    1.983160   4.0593   41.61 -0.3197 -0.0717  0.2480   575.2916  0.060480 -321.254976 -321.248781 -321.247837 -321.285034  19.572  -941.779312  -945.890751  -950.631582  -885.001671
350        gdb_351                     C#CC(=O)CO       8.88065    2.276160    1.832450   4.1336   46.43 -0.2661 -0.0573  0.2088   617.4214  0.070046 -305.130313 -305.123605 -305.122661 -305.160728  22.333 -1012.156329 -1016.835036 -1022.168863  -949.225334
351        gdb_352                   C(C(=O)C#N)O       8.85788    2.301240    1.847680   4.1197   41.54 -0.3004 -0.0881  0.2122   596.5667  0.059291 -321.230055 -321.223616 -321.222672 -321.260329  20.617  -926.141161  -930.099487  -934.840318  -869.499061
352        gdb_353                     CCC(=O)C=O       6.71474    2.473730    1.848380   1.0401   47.28 -0.2515 -0.0944  0.1571   641.1289  0.093575 -306.392828 -306.385878 -306.384934 -306.424157  22.634 -1176.544234 -1182.848190 -1189.368008 -1100.815821
353        gdb_354                     CNC(=N)C=O       9.85085    2.215860    1.831110   3.7361   49.61 -0.2388 -0.0681  0.1707   643.2539  0.095538 -302.558547 -302.551612 -302.550668 -302.589229  22.920 -1119.659289 -1125.972029 -1132.491848 -1043.164687
354        gdb_355                     CNC(=O)C=O      10.01370    2.209590    1.831120   5.2806   45.79 -0.2505 -0.0726  0.1780   633.9378  0.083118 -322.454079 -322.447243 -322.446299 -322.485128  21.909 -1066.375617 -1071.861928 -1077.788751  -996.848875
355        gdb_356                     COC(=O)C=O      10.36953    2.311780    1.913140   3.7746   40.92 -0.2683 -0.0862  0.1821   600.9282  0.070937 -342.329232 -342.322736 -342.321792 -342.359811  20.460 -1000.303939 -1005.115051 -1010.448877  -937.219832
356        gdb_357                   C(C(=O)C=O)O      10.18019    2.117120    1.771900   5.1353   41.26 -0.2516 -0.0953  0.1563   627.7041  0.069653 -342.297848 -342.291172 -342.290228 -342.328622  21.411  -980.610197  -985.308357  -990.642183  -917.648454
357        gdb_358                      CCC(=O)CC       8.93073    1.941830    1.659710   2.5012   57.00 -0.2412 -0.0057  0.2356   770.4633  0.140552 -271.666841 -271.658902 -271.657958 -271.699649  26.577 -1484.480471 -1493.718659 -1502.610461 -1383.194243
358        gdb_359                      CCC(=O)CO       9.27952    1.970630    1.679490   3.8400   50.24 -0.2429 -0.0073  0.2356   723.3895  0.116949 -307.580090 -307.572434 -307.571489 -307.612431  25.279 -1293.710205 -1301.348244 -1309.053427 -1205.245869
359        gdb_360                      CCC(=O)NC       8.85645    2.054310    1.760940   3.4247   54.61 -0.2422  0.0378  0.2800   725.6801  0.130452 -287.732329 -287.724552 -287.723608 -287.764875  25.744 -1376.970609 -1385.421273 -1393.720079 -1281.897348
360        gdb_361                      CCC(=O)OC       9.53439    2.139510    1.805860   1.6323   50.20 -0.2680  0.0192  0.2871   694.4729  0.118017 -307.610450 -307.602997 -307.602053 -307.642398  24.367 -1312.761378 -1320.526802 -1328.232613 -1224.050431
361        gdb_362                      CNC(=O)CO       9.16916    2.082470    1.780860   4.3706   47.75 -0.2433  0.0274  0.2707   681.2313  0.106577 -323.644468 -323.636751 -323.635807 -323.677120  24.645 -1185.503808 -1192.214389 -1199.327204 -1103.612001
362        gdb_363                      CNC(=O)NC       9.81743    2.154610    1.811960   3.5856   51.35 -0.2383  0.0670  0.3052   689.1369  0.119461 -303.787203 -303.779425 -303.778481 -303.819322  25.314 -1262.800367 -1270.361223 -1278.067033 -1173.836533
363        gdb_364                      CNC(=O)OC      10.02980    2.247660    1.879690   2.2967   47.42 -0.2496  0.0662  0.3158   657.9646  0.107261 -323.669200 -323.661699 -323.660754 -323.701214  23.827 -1201.023361 -1207.869484 -1214.981671 -1118.731203
364        gdb_365                      COC(=O)CN       9.70719    2.147040    1.814060   1.6419   46.49 -0.2466  0.0150  0.2616   669.5959  0.107439 -323.652284 -323.644911 -323.643967 -323.684119  23.834 -1190.408418 -1197.334863 -1204.447677 -1108.003936
365        gdb_366                      COC(=O)CO      10.04823    2.205360    1.850330   2.8141   43.25 -0.2705  0.0032  0.2737   640.0833  0.094874 -343.531666 -343.524693 -343.523749 -343.562703  22.716 -1126.990476 -1133.279371 -1139.799190 -1050.822806
366        gdb_367                    C(C(=O)CO)O       9.64235    1.999290    1.698780   5.1141   43.53 -0.2447 -0.0100  0.2348   677.0140  0.093310 -343.492484 -343.485107 -343.484162 -343.524104  24.017 -1102.403419 -1108.438800 -1114.957991 -1026.601586
367        gdb_368                      CC(=NC)OC       5.62304    2.789950    1.932080   0.8775   55.68 -0.2427  0.0334  0.2761   667.2341  0.129176 -287.697316 -287.689416 -287.688472 -287.729866  25.912 -1354.999636 -1363.373117 -1371.671923 -1259.928885
368        gdb_369                      CC(CO)C#C       6.77272    2.230730    1.784560   1.3163   55.08 -0.2613  0.0553  0.3166   682.8459  0.117465 -270.396100 -270.388643 -270.387698 -270.426967  26.225 -1314.930677 -1322.694218 -1330.399401 -1225.797416
369        gdb_370                      CC(CO)C#N       6.78215    2.266250    1.807070   3.7371   50.15 -0.2896  0.0350  0.3246   658.6943  0.107232 -286.504534 -286.497432 -286.496488 -286.535239  24.138 -1234.369816 -1241.466943 -1248.579758 -1151.512273
370        gdb_371                      CCC(C)C#C       6.42080    2.169290    1.736420   0.7089   62.36 -0.2575  0.0581  0.3157   736.4751  0.140950 -234.474088 -234.466434 -234.465490 -234.505226  27.469 -1500.202082 -1509.619737 -1518.511539 -1398.123937
371        gdb_372                      CCC(C)C#N       6.42417    2.201620    1.756590   4.0632   57.23 -0.3144  0.0383  0.3527   712.3282  0.130797 -250.583259 -250.575974 -250.575030 -250.614218  25.346 -1420.103695 -1428.863721 -1437.162527 -1324.290601
372        gdb_373                      CCC(N)C#N       6.84522    2.200340    1.782540   2.8538   54.01 -0.2695  0.0286  0.2980   689.9612  0.119956 -266.626759 -266.619585 -266.618641 -266.657544  24.891 -1298.796165 -1306.736664 -1314.442475 -1209.251259
373        gdb_374                      CCC(O)C#C       7.14633    2.188850    1.787230   1.3296   55.33 -0.2649  0.0332  0.2982   693.4546  0.117373 -270.397474 -270.390091 -270.389147 -270.428268  26.198 -1315.792874 -1323.602851 -1331.308662 -1226.613805
374        gdb_375                      CCC(O)C#N       7.13610    2.217260    1.804680   3.3465   50.37 -0.3028  0.0117  0.3145   670.8765  0.107081 -286.504040 -286.497024 -286.496080 -286.534653  24.136 -1234.059827 -1241.210919 -1248.323734 -1151.144553
375        gdb_376                      CNC(C)C#N       6.53292    2.306310    1.825420   4.4075   54.08 -0.2424  0.0288  0.2711   680.4479  0.119301 -266.615452 -266.608241 -266.607297 -266.646318  24.789 -1291.700921 -1299.618202 -1307.324013 -1202.206843
376        gdb_377                      COC(C)C#C       6.54157    2.382450    1.866010   1.4100   55.84 -0.2538  0.0395  0.2933   675.6208  0.116766 -270.384180 -270.376713 -270.375769 -270.415376  25.831 -1307.450770 -1315.208036 -1322.913846 -1218.523959
377        gdb_378                      COC(C)C#N       4.37070    3.320590    2.024360   3.2128   50.59 -0.2865  0.0177  0.3042   619.0012  0.106659 -286.495035 -286.487984 -286.487040 -286.525708  23.771 -1228.409108 -1235.538238 -1242.651053 -1145.531485
378        gdb_379                      NC(CO)C#N       7.18808    2.287210    1.837580   4.5745   46.66 -0.2619  0.0215  0.2834   634.7561  0.096396 -302.545112 -302.538187 -302.537242 -302.575574  23.603 -1111.228705 -1117.547721 -1124.066912 -1034.596051
379        gdb_380                      NCC(N)C#N       7.05534    2.248820    1.817980   4.8739   50.26 -0.2534  0.0266  0.2800   658.1766  0.109366 -282.667163 -282.660209 -282.659265 -282.697592  24.235 -1175.545868 -1182.735238 -1189.848053 -1092.154942
380        gdb_381                      NCC(O)C#N       7.38490    2.263470    1.836080   3.5369   46.88 -0.2549  0.0078  0.2627   640.0746  0.096532 -302.545562 -302.538783 -302.537839 -302.575827  23.453 -1111.511084 -1117.921716 -1124.441535 -1034.754811
381        gdb_382                      OCC(O)C#C       7.64075    2.250590    1.839820   2.1731   48.25 -0.2624  0.0188  0.2813   638.4935  0.094585 -306.320806 -306.313986 -306.313042 -306.351017  24.263 -1131.349781 -1137.735313 -1144.255131 -1054.919813
382        gdb_383                      OCC(O)C#N       7.60375    2.276430    1.853660   2.1065   43.50 -0.2878 -0.0038  0.2839   617.6379  0.084113 -322.425235 -322.418738 -322.417794 -322.455292  22.348 -1048.275747 -1053.974784 -1059.901607  -978.126516
383        gdb_384                      CC(CO)C=O       5.49762    2.514510    1.864010   1.4722   50.03 -0.2523 -0.0219  0.2304   656.2470  0.117353 -307.574899 -307.567493 -307.566549 -307.606203  24.974 -1290.452806 -1298.247723 -1305.953533 -1201.337743
384        gdb_385                      CCC(C)C=O       5.92856    2.126950    1.723590   2.7619   57.50 -0.2451 -0.0181  0.2270   739.4896  0.140783 -271.651913 -271.644175 -271.643231 -271.683985  26.342 -1475.113017 -1484.477334 -1493.369136 -1373.364942
385        gdb_386                      CCC(O)C=O       8.00702    2.150350    1.831740   2.2160   50.71 -0.2736 -0.0372  0.2365   676.7821  0.117766 -307.581989 -307.574957 -307.574013 -307.612724  24.411 -1294.901845 -1302.931450 -1310.637260 -1205.429729
386        gdb_387                      CCN(C)C=O       6.74283    2.268030    1.908390   3.8246   55.18 -0.2407  0.0328  0.2735   680.8869  0.130695 -287.720383 -287.713033 -287.712089 -287.751750  24.851 -1369.474387 -1378.192997 -1386.491803 -1273.661292
387        gdb_388                      COC(C)C=O       7.46103    2.223650    1.820040   2.7851   50.45 -0.2545 -0.0276  0.2269   676.5067  0.116572 -307.566593 -307.559107 -307.558163 -307.598185  24.765 -1285.240716 -1292.985432 -1300.691243 -1196.306375
388        gdb_389                      OCC(O)C=O       8.22625    2.237370    1.904880   1.2875   43.58 -0.2662 -0.0476  0.2186   618.5337  0.094809 -343.503600 -343.497024 -343.496080 -343.533909  22.686 -1109.378809 -1115.916825 -1122.436643 -1032.754312
389        gdb_390                       CC(CO)CO       7.14090    1.933670    1.655470   2.6348   53.08 -0.2607  0.0735  0.3342   743.5937  0.141197 -308.759090 -308.751086 -308.750141 -308.790858  27.566 -1405.691696 -1414.888468 -1423.779643 -1303.496835
390        gdb_391                       CCC(C)CC       6.53322    1.837340    1.580680   0.0670   67.19 -0.3030  0.0843  0.3874   855.4760  0.188227 -236.916125 -236.907738 -236.906794 -236.948351  30.015 -1776.899038 -1789.410939 -1800.674726 -1648.761700
391        gdb_392                       CCC(C)CO       6.83866    1.886410    1.618610   1.3482   60.09 -0.2625  0.0783  0.3408   798.4108  0.164837 -272.838189 -272.830053 -272.829108 -272.870013  28.743 -1591.660263 -1602.551937 -1612.629104 -1476.385605
392        gdb_393                       CCC(C)OC       4.54162    2.619060    1.818970   1.0377   60.60 -0.2480  0.0861  0.3341   743.1891  0.164188 -272.834623 -272.826448 -272.825504 -272.866669  28.450 -1589.422566 -1600.289767 -1610.367562 -1474.287215
393        gdb_394                       CCC(CC)O       7.30037    1.882580    1.639850   1.4336   60.24 -0.2621  0.0721  0.3342   805.7386  0.164626 -272.844804 -272.836705 -272.835761 -272.876509  28.828 -1595.811235 -1606.726127 -1616.803921 -1480.461903
394        gdb_395                       CCC(O)CO       7.70308    1.934990    1.674350   2.3512   52.93 -0.2560  0.0618  0.3178   748.8236  0.141924 -308.768073 -308.760556 -308.759611 -308.799183  26.859 -1411.328609 -1420.830978 -1429.722153 -1308.720848
395        gdb_396                       COC(C)CO       5.34544    2.493500    2.048250   2.2435   53.28 -0.2545  0.0790  0.3335   670.6307  0.141335 -308.757315 -308.749590 -308.748646 -308.788936  26.699 -1404.577868 -1413.949714 -1422.841517 -1302.290763
396        gdb_397                     C(C(CO)O)O       8.07928    1.981900    1.706640   1.7715   45.75 -0.2606  0.0490  0.3096   694.4975  0.118969 -344.689237 -344.682195 -344.681251 -344.719856  25.116 -1225.525077 -1233.547780 -1241.253590 -1135.724147
397        gdb_398                    CC1(CC1)C#C       5.65815    3.064010    2.393810   0.7654   59.61 -0.2400  0.0571  0.2972   582.3195  0.118255 -233.255259 -233.248700 -233.247756 -233.284774  24.638 -1363.227534 -1371.555206 -1379.261017 -1273.501905
398        gdb_399                    CC1(CC1)C#N       5.61860    3.152510    2.439430   4.1425   54.31 -0.2853  0.0370  0.3224   559.2985  0.108158 -249.363808 -249.357626 -249.356681 -249.393152  22.416 -1282.738838 -1290.413900 -1297.526087 -1199.283278
399        gdb_400                    CC1(CN1)C#C       5.91800    3.083450    2.409850   1.9146   56.00 -0.2444  0.0441  0.2885   564.5299  0.106988 -249.293044 -249.286674 -249.285729 -249.322437  23.611 -1238.333791 -1245.890882 -1253.003069 -1154.908979
400        gdb_401                    CC1(CN1)C#N       5.87456    3.172770    2.455960   4.9191   50.81 -0.2743  0.0226  0.2969   541.8201  0.096715 -265.399968 -265.393944 -265.393000 -265.429201  21.524 -1156.825392 -1163.710420 -1170.230239 -1079.677553
401        gdb_402                    CC1(CO1)C#C       6.03973    3.142060    2.431990   1.7508   52.23 -0.2616  0.0263  0.2879   548.2216  0.094019 -269.176124 -269.169791 -269.168847 -269.205558  22.957 -1177.236377 -1183.928133 -1190.447951 -1100.574857
402        gdb_403                    CC1(CO1)C#N       5.99149    3.234760    2.479020   3.8379   47.20 -0.3007  0.0031  0.3038   525.8180  0.083704 -285.281032 -285.275044 -285.274100 -285.310299  20.903 -1094.462920 -1100.481986 -1106.408809 -1024.073980
403        gdb_404                    C1CC1(C#N)N       5.89466    3.147750    2.480090   3.0748   51.03 -0.2722  0.0290  0.3012   537.6808  0.097330 -265.408147 -265.402167 -265.401223 -265.437265  21.894 -1161.957788 -1168.870427 -1175.390245 -1084.737785
404        gdb_405                    C#CC1(CC1)O       6.13748    3.070040    2.457580   1.2031   52.54 -0.2424  0.0350  0.2774   544.2268  0.094491 -269.176442 -269.170213 -269.169268 -269.205661  23.372 -1177.435925 -1184.192942 -1190.712133 -1100.639491
405        gdb_406                    C1CC1(C#N)O       6.09849    3.154690    2.505900   3.5524   47.42 -0.2828  0.0136  0.2964   521.6025  0.084237 -285.282853 -285.276998 -285.276054 -285.311886  21.226 -1095.605614 -1101.708139 -1107.634961 -1025.069837
406        gdb_407                    CC1(CC1)C=O       5.91437    3.005380    2.396500   2.9392   54.61 -0.2482 -0.0141  0.2341   572.0979  0.118497 -270.439135 -270.432679 -270.431735 -270.468877  23.265 -1341.935527 -1350.327204 -1358.033015 -1252.096318
407        gdb_408                    CC1(CN1)C=O       6.11932    3.041370    2.415820   3.0447   50.74 -0.2483 -0.0234  0.2249   553.6489  0.107129 -286.477365 -286.471021 -286.470076 -286.507087  22.432 -1217.321024 -1224.893803 -1232.005990 -1133.846640
408        gdb_409                    CC1(CO1)C=O       6.21253    3.095900    2.432020   2.2978   47.26 -0.2592 -0.0374  0.2218   538.1677  0.094183 -306.358581 -306.352296 -306.351351 -306.388334  21.750 -1155.053934 -1161.775183 -1168.294374 -1078.336566
409        gdb_410                    C1CC1(C=O)O       6.69130    3.035980    2.501330   2.3750   48.35 -0.2519 -0.0315  0.2204   528.8623  0.094927 -306.364186 -306.358187 -306.357242 -306.393465  21.796 -1158.571122 -1165.471838 -1171.991029 -1081.556315
410        gdb_411                     CC1(CC1)CO       5.32426    2.849560    2.385650   1.3206   56.77 -0.2616  0.0757  0.3373   610.3779  0.142009 -271.618137 -271.611049 -271.610104 -271.648484  25.913 -1453.918273 -1463.690470 -1472.581645 -1351.087745
411        gdb_412                     CC1(CO)CN1       5.30044    2.989320    2.476390   2.1168   52.80 -0.2463  0.0724  0.3186   582.3057  0.131490 -287.663174 -287.656474 -287.655530 -287.693286  24.487 -1333.575224 -1342.701715 -1351.000522 -1236.974606
412        gdb_413                     CC1(CO)CO1       5.44881    3.031260    2.493820   1.7232   49.21 -0.2611  0.0810  0.3421   566.5090  0.118491 -307.545713 -307.539052 -307.538108 -307.575814  23.915 -1272.138328 -1280.400739 -1288.106550 -1182.268372
413        gdb_414                     CCC1(CC1)C       5.14779    2.741480    2.308040   0.1151   63.52 -0.2627  0.0859  0.3486   658.7763  0.165551 -235.696677 -235.689426 -235.688482 -235.727158  27.138 -1639.536062 -1650.983709 -1661.061504 -1523.674683
414        gdb_415                     CCC1(C)CO1       5.34711    2.887290    2.397350   1.7595   56.33 -0.2587  0.0877  0.3465   616.3779  0.141536 -271.623066 -271.616004 -271.615060 -271.653614  25.512 -1457.011265 -1466.799777 -1475.691580 -1354.306867
415        gdb_416                     CCC1(CC1)O       5.61124    2.753770    2.380500   1.3751   56.44 -0.2519  0.0723  0.3242   618.4343  0.141819 -271.621836 -271.614856 -271.613912 -271.652038  26.023 -1456.239429 -1466.079397 -1474.971200 -1353.317912
416        gdb_417                     CC1(CC1)OC       5.26363    3.096090    2.526780   1.1040   56.80 -0.2450  0.0897  0.3348   596.0747  0.141327 -271.611366 -271.604301 -271.603357 -271.641692  25.705 -1449.669409 -1459.456040 -1468.347842 -1346.825704
417        gdb_418                     C1CC1(CO)O       5.94194    2.859450    2.471100   2.0651   49.73 -0.2421  0.0639  0.3060   568.4896  0.118700 -307.544316 -307.537691 -307.536747 -307.574152  24.458 -1271.261698 -1279.546699 -1287.252510 -1181.225452
418        gdb_419                      CC1CCC1=O       4.70272    3.904230    2.336510   2.6766   53.75 -0.2374 -0.0163  0.2211   567.3641  0.118901 -270.447268 -270.440964 -270.440020 -270.477179  22.502 -1347.039057 -1355.526117 -1363.231927 -1257.305898
419        gdb_420                      CC1CNC1=O       5.09171    3.889770    2.436810   3.5654   50.52 -0.2452  0.0373  0.2825   539.0137  0.108515 -286.517094 -286.510925 -286.509981 -286.546790  21.625 -1242.251329 -1249.933922 -1257.046737 -1158.760629
420        gdb_421                      CC1COC1=N       5.19024    3.892430    2.458190   2.5239   50.92 -0.2615  0.0284  0.2899   537.9634  0.108616 -286.493052 -286.487128 -286.486184 -286.522434  21.067 -1227.164758 -1235.001090 -1242.113905 -1143.477020
421        gdb_422                      CC1COC1=O       5.28041    3.906060    2.480550   3.9998   46.04 -0.2726  0.0099  0.2825   521.9194  0.096641 -306.397746 -306.391983 -306.391039 -306.427029  20.030 -1179.630324 -1186.679132 -1193.198951 -1102.618027
422        gdb_423                      CC1NCC1=O       4.90898    3.932920    2.386170   2.5560   50.49 -0.2421 -0.0238  0.2182   545.7113  0.107628 -286.484904 -286.478789 -286.477845 -286.514513  21.712 -1222.051815 -1229.768293 -1236.881107 -1138.506521
423        gdb_424                      CC1OCC1=O       5.12788    3.905470    2.454140   0.9705   46.89 -0.2575 -0.0323  0.2252   525.6219  0.094977 -306.365166 -306.359174 -306.358230 -306.394728  20.774 -1159.186081 -1166.091190 -1172.611008 -1082.348859
424        gdb_425                      CN1CCC1=O       4.92227    4.220370    2.374880   3.6013   51.94 -0.2414  0.0394  0.2809   542.8932  0.108561 -286.514923 -286.508751 -286.507807 -286.544706  21.114 -1240.889007 -1248.569718 -1255.682532 -1157.452901
425        gdb_426                      NC1COC1=N       5.33196    3.901260    2.457160   1.3300   47.40 -0.2491  0.0196  0.2687   518.7658  0.097893 -302.535621 -302.529817 -302.528873 -302.564883  20.618 -1105.273017 -1112.295471 -1118.815289 -1027.887352
426        gdb_427                      NC1COC1=O       5.44207    3.890640    2.473940   2.9069   42.57 -0.2481  0.0012  0.2493   503.6554  0.085902 -322.439472 -322.433831 -322.432887 -322.468624  19.618 -1057.209593 -1063.445777 -1069.372600  -986.492466
427        gdb_428                      OC1CCC1=O       4.87211    4.140320    2.445840   2.1771   46.67 -0.2509 -0.0284  0.2226   517.5463  0.095379 -306.368494 -306.362423 -306.361478 -306.398118  21.280 -1161.274430 -1168.129966 -1174.649157 -1084.476114
428        gdb_429                      OC1CNC1=O       5.28799    4.072800    2.505830   2.5208   43.41 -0.2475  0.0204  0.2679   495.5449  0.084940 -322.436757 -322.430835 -322.429891 -322.466230  20.351 -1055.505906 -1061.565760 -1067.492583  -984.990210
429        gdb_430                      OC1COC1=N       5.38555    4.069380    2.528010   1.2035   43.85 -0.2717  0.0123  0.2840   494.7347  0.084855 -322.412936 -322.407158 -322.406214 -322.442320  19.922 -1040.558014 -1046.708230 -1052.635052  -969.986469
430        gdb_431                      OC1COC1=O       5.55098    4.004930    2.532310   3.0125   39.11 -0.2674 -0.0058  0.2616   481.5842  0.072889 -342.315546 -342.309972 -342.309028 -342.344721  18.879  -991.715851  -997.105526 -1002.439352  -927.750721
431        gdb_432                       CC1CCC1C       4.34218    3.609380    2.387990   0.1206   63.28 -0.2822  0.0842  0.3663   624.4665  0.166462 -235.696852 -235.689979 -235.689035 -235.726894  25.850 -1639.645876 -1651.330722 -1661.408516 -1523.509021
432        gdb_433                       CC1CCC1O       4.44325    3.846880    2.491610   1.3078   56.23 -0.2522  0.0751  0.3274   575.9494  0.142966 -271.622539 -271.615882 -271.614937 -271.652386  24.662 -1456.680567 -1466.723221 -1475.614396 -1353.536285
433        gdb_434                       CC1COC1C       4.43292    3.886200    2.445630   1.7671   56.23 -0.2398  0.0850  0.3248   585.5983  0.142555 -271.620997 -271.614220 -271.613276 -271.651656  24.150 -1455.712948 -1465.680301 -1474.572104 -1353.078204
434        gdb_435                       CC1OCC1O       4.53978    4.152720    2.541010   2.3269   49.40 -0.2442  0.0626  0.3069   539.1400  0.118783 -307.544728 -307.538101 -307.537157 -307.575262  23.068 -1271.520232 -1279.803978 -1287.509789 -1181.921987
435        gdb_436                       OC1CCC1O       4.68086    3.997750    2.604470   1.0220   49.03 -0.2476  0.0591  0.3067   529.6164  0.119840 -307.550360 -307.544139 -307.543195 -307.579988  22.931 -1275.054362 -1283.592877 -1291.298688 -1184.887594
436        gdb_437                     N=C1CN=CN1       8.52410    3.716340    2.630020   3.4388   48.64 -0.2323 -0.0049  0.2275   470.3702  0.087070 -281.491976 -281.486859 -281.485915 -281.520391  18.459 -1065.957068 -1072.522068 -1078.448890  -994.673301
437        gdb_438                     C1C=CCC1=O       7.38256    3.607270    2.497440   2.5958   50.91 -0.2409 -0.0164  0.2245   502.2039  0.096841 -269.263802 -269.258575 -269.257631 -269.292553  19.177 -1232.255111 -1239.640892 -1246.160710 -1155.165003
438        gdb_439                     C1C=CNC1=O       8.19502    3.723270    2.601090   3.2460   47.64 -0.2165 -0.0013  0.2152   473.5305  0.086150 -285.335887 -285.330807 -285.329863 -285.364182  18.760 -1128.884926 -1135.473770 -1141.400593 -1057.886048
439        gdb_440                   C1C(=O)NC=N1       8.65423    3.760580    2.664670   2.5250   43.50 -0.2500 -0.0182  0.2318   452.4227  0.075083 -301.395982 -301.391168 -301.390224 -301.424079  17.274 -1017.990908 -1023.857490 -1029.191316  -953.245157
440        gdb_441                   C1C(=O)OC=N1       8.78743    3.907130    2.750700   1.6338   39.30 -0.2793 -0.0315  0.2478   433.0637  0.062716 -321.271406 -321.266870 -321.265926 -321.299312  15.897  -952.089285  -957.241762  -961.982592  -893.961244
441        gdb_442                     N=C1OCC=C1       8.14926    3.838370    2.652790   3.3473   50.58 -0.2462 -0.0302  0.2160   472.0954  0.086685 -285.311823 -285.307013 -285.306068 -285.339869  17.709 -1113.784549 -1120.542821 -1126.469016 -1042.629421
442        gdb_443                   C1CC(=O)C=C1       7.42718    3.577560    2.488150   3.5709   52.33 -0.2366 -0.0429  0.1938   505.1060  0.097695 -269.271320 -269.266149 -269.265204 -269.299973  18.812 -1236.972724 -1244.393645 -1250.912836 -1159.821120
443        gdb_444                   C1C=CC(=O)N1       8.13281    3.732740    2.599990   4.2248   48.42 -0.2428 -0.0263  0.2166   475.4890  0.086559 -285.336744 -285.331604 -285.330660 -285.365330  18.405 -1129.422701 -1135.973895 -1141.900718 -1058.606428
444        gdb_445                      N=C1CCCO1       7.17440    3.546990    2.531570   3.1568   50.78 -0.2549  0.0316  0.2866   515.9607  0.110489 -286.516174 -286.510870 -286.509925 -286.544899  19.419 -1241.674021 -1249.899409 -1257.011596 -1157.574010
445        gdb_446                      N=C1COCO1       7.91279    3.670770    2.624310   1.8361   43.66 -0.2720  0.0187  0.2907   475.1154  0.086430 -322.434119 -322.429025 -322.428081 -322.462711  17.785 -1053.850537 -1060.429969 -1066.356792  -982.782005
446        gdb_447                      N=C1OCCO1       7.92340    3.799500    2.679860   4.2769   43.85 -0.2556  0.0548  0.3105   471.4994  0.086820 -322.444150 -322.439107 -322.438163 -322.472719  17.613 -1060.145080 -1066.756515 -1072.683337  -989.062116
447        gdb_448                    C1CCC(=O)C1       6.60272    3.335670    2.393690   2.8451   52.83 -0.2350 -0.0124  0.2226   547.0211  0.120921 -270.472470 -270.466895 -270.465951 -270.501576  20.712 -1362.853539 -1371.798052 -1379.503863 -1272.615235
448        gdb_449                    C1CC(=O)NC1       7.16888    3.444290    2.462520   3.7977   49.83 -0.2370  0.0377  0.2747   521.6537  0.110762 -286.542391 -286.536964 -286.536020 -286.571234  19.794 -1258.125425 -1266.273629 -1273.386443 -1174.099459
449        gdb_450                    C1CC(=O)OC1       7.26973    3.575740    2.549170   4.3159   45.82 -0.2646  0.0149  0.2795   499.8200  0.098309 -306.418503 -306.413341 -306.412397 -306.447148  18.482 -1192.655528 -1200.081470 -1206.601288 -1115.242880
450        gdb_451                      C1COCC1=O       7.15925    3.465570    2.486900   1.8765   46.04 -0.2439 -0.0253  0.2186   504.7090  0.096958 -306.386594 -306.381259 -306.380315 -306.415468  19.062 -1172.632343 -1179.949726 -1186.469544 -1095.363395
451        gdb_452                    C1C(=O)OCO1       8.01043    3.706010    2.644110   2.7134   38.99 -0.2775 -0.0003  0.2772   459.0271  0.074203 -342.335241 -342.330282 -342.329338 -342.363770  16.844 -1004.074641 -1009.850234 -1015.184060  -939.704140
452        gdb_453                    C1CNC(=O)N1       7.69225    3.613510    2.575460   3.9802   46.25 -0.2457  0.0629  0.3086   491.6466  0.100038 -302.599262 -302.594109 -302.593165 -302.627663  18.931 -1145.208318 -1152.639279 -1159.159098 -1067.282367
453        gdb_454                    C1COC(=O)N1       7.85701    3.727030    2.640040   4.8739   42.52 -0.2632  0.0520  0.3152   473.1926  0.087482 -322.476720 -322.471693 -322.470748 -322.505169  17.739 -1080.583048 -1087.204523 -1093.130718 -1009.424783
454        gdb_455                    C1COC(=O)O1       8.03253    3.842320    2.703770   5.0601   38.98 -0.2935  0.0401  0.3336   455.3293  0.074926 -342.352279 -342.347390 -342.346446 -342.380838  16.450 -1014.766139 -1020.585658 -1025.919484  -950.414464
455        gdb_456                      CC1=CCCC1       6.95584    3.026720    2.239570   0.2336   62.60 -0.2238  0.0370  0.2608   609.4914  0.144201 -234.522504 -234.516320 -234.515375 -234.551976  22.921 -1530.583557 -1540.923651 -1549.814826 -1427.459983
456        gdb_457                      CC1=CCOC1       7.64601    3.123410    2.313290   1.8189   55.75 -0.2252  0.0249  0.2501   566.4241  0.119949 -270.439280 -270.433217 -270.432273 -270.468829  21.372 -1342.026515 -1350.664804 -1358.370615 -1252.066198
457        gdb_458                      CC1=NCCO1       7.74998    3.427530    2.487010   1.2483   50.70 -0.2399  0.0319  0.2718   530.0606  0.109278 -286.516879 -286.510983 -286.510039 -286.546498  20.206 -1242.116415 -1249.970318 -1257.083132 -1158.577397
458        gdb_459                      CC1CC=CC1       6.71122    3.175650    2.344590   0.1489   61.16 -0.2335  0.0313  0.2648   587.2379  0.144419 -234.516241 -234.510270 -234.509326 -234.545523  22.613 -1526.653468 -1537.127221 -1546.019024 -1423.410668
459        gdb_460                      CC1CN=CO1       6.95109    3.605000    2.722150   1.8411   49.49 -0.2460  0.0261  0.2721   504.1131  0.109554 -286.510514 -286.504912 -286.503968 -286.539796  19.819 -1238.122320 -1246.160710 -1253.273525 -1154.371831
460        gdb_461                      OC1CC=CC1       5.80128    3.667530    2.839020   1.4817   53.91 -0.2461  0.0209  0.2670   510.4532  0.120948 -270.441325 -270.435739 -270.434794 -270.470141  21.267 -1343.309771 -1352.247382 -1359.952565 -1252.889489
461        gdb_462                      CC1CCC=C1       6.66135    3.165390    2.359610   0.1605   61.66 -0.2341  0.0300  0.2642   589.2794  0.144442 -234.516409 -234.510406 -234.509462 -234.545692  22.655 -1526.758890 -1537.212562 -1546.104365 -1423.516717
462        gdb_463                      CC1COC=N1       7.02791    3.536810    2.661730   1.5301   49.75 -0.2473  0.0239  0.2712   509.7285  0.109629 -286.508233 -286.502604 -286.501660 -286.537560  19.822 -1236.690972 -1244.712420 -1251.825234 -1152.968721
463        gdb_464                      CC1OCC=C1       6.77781    3.510160    2.610550   1.4505   55.00 -0.2302  0.0182  0.2484   531.8706  0.120101 -270.437636 -270.431800 -270.430856 -270.466917  21.190 -1340.994891 -1349.775624 -1357.481435 -1250.866400
464        gdb_465                      OC1CCC=C1       6.15470    3.465240    2.631780   1.7344   54.16 -0.2491  0.0142  0.2633   528.2233  0.121083 -270.441145 -270.435384 -270.434440 -270.470414  21.367 -1343.196820 -1352.024616 -1359.730427 -1253.060799
465        gdb_466                       CC1CCCC1       6.22174    2.912160    2.194800   0.0756   63.03 -0.3044  0.0828  0.3872   641.8924  0.168121 -235.723792 -235.717180 -235.716236 -235.754746  24.306 -1656.550969 -1668.399594 -1678.477388 -1540.986401
466        gdb_467                       CC1CCCO1       6.55719    3.169560    2.373650   1.5053   56.51 -0.2379  0.0868  0.3246   586.3351  0.144187 -271.647465 -271.641158 -271.640214 -271.677760  22.689 -1472.321857 -1482.584139 -1491.475941 -1369.458699
467        gdb_468                       CC1CCOC1       6.72379    3.025170    2.290240   1.7082   56.14 -0.2381  0.0839  0.3220   594.9572  0.144241 -271.642927 -271.636580 -271.635636 -271.673114  22.656 -1469.474221 -1479.711403 -1488.603205 -1366.543292
468        gdb_469                       CC1COCO1       7.02085    3.301730    2.506290   1.2942   49.23 -0.2502  0.0904  0.3406   539.3012  0.120486 -307.569255 -307.563241 -307.562296 -307.599195  20.939 -1286.911145 -1295.579554 -1303.284737 -1196.940160
469        gdb_470                       CC1OCCO1       7.01872    3.421970    2.530810   1.0448   49.60 -0.2542  0.0896  0.3439   537.0339  0.120277 -307.573371 -307.567272 -307.566327 -307.603679  21.023 -1289.493972 -1298.109043 -1305.814226 -1199.753910
470        gdb_471                     C1CCC(C1)O       5.20474    3.493400    2.764180   1.3247   55.74 -0.2601  0.0738  0.3338   550.8423  0.144785 -271.648392 -271.642208 -271.641264 -271.678618  22.879 -1472.903558 -1483.243023 -1492.134826 -1369.997102
471        gdb_472                       OC1CCOC1       5.60949    3.623440    2.876180   1.5931   49.05 -0.2428  0.0712  0.3140   508.5160  0.120836 -307.566260 -307.560326 -307.559382 -307.595858  21.242 -1285.031755 -1293.750366 -1301.456176 -1194.846162
472        gdb_473                     CC1C(C)C1C       3.56333    3.563130    2.510020   0.0164   63.60 -0.2571  0.0841  0.3412   642.4422  0.165387 -235.694216 -235.686596 -235.685652 -235.725092  27.583 -1637.991763 -1649.207859 -1659.285653 -1522.378250
473        gdb_474                     CC1C(C)C1O       3.86929    3.620980    2.676480   1.3139   56.45 -0.2441  0.0725  0.3165   589.5057  0.141848 -271.618580 -271.611272 -271.610327 -271.649185  26.227 -1454.196259 -1463.830405 -1472.721580 -1351.527629
474        gdb_475                     CC1C(C)N1C       3.88714    3.623970    2.641050   1.3293   60.42 -0.2104  0.0826  0.2930   607.6457  0.153308 -251.727102 -251.719552 -251.718607 -251.758017  26.797 -1510.023852 -1520.394694 -1529.878865 -1400.812186
475        gdb_476                     CC1C(O)C1O       4.14245    3.720970    2.845760   1.9714   49.27 -0.2301  0.0537  0.2838   539.3304  0.118633 -307.540766 -307.533965 -307.533020 -307.570981  24.471 -1269.034041 -1277.208601 -1284.913784 -1179.235621
476        gdb_477                     OC1C(O)C1O       4.20573    4.203580    3.190210   0.6618   41.57 -0.2552  0.0505  0.3058   476.1977  0.096192 -343.468335 -343.462548 -343.461604 -343.497233  21.828 -1087.249704 -1094.282825 -1100.802643 -1009.739792
477        gdb_478                     CC12CC1CC2       5.88257    3.592600    2.865670   0.3029   60.48 -0.2430  0.0951  0.3380   542.9521  0.143756 -234.474951 -234.469056 -234.468112 -234.503780  22.864 -1500.743622 -1511.265065 -1520.156868 -1397.216559
478        gdb_479                     CC12CC1CO2       6.01330    3.927760    3.047950   1.6329   53.34 -0.2287  0.0868  0.3155   498.0795  0.119588 -270.392444 -270.386783 -270.385839 -270.421106  21.408 -1312.636504 -1321.527051 -1329.232862 -1222.119586
479        gdb_480                     CC12CC1OC2       6.30494    3.693290    2.912690   1.8852   53.11 -0.2293  0.0805  0.3098   506.8939  0.119607 -270.388222 -270.382545 -270.381601 -270.416941  21.353 -1309.987161 -1318.867668 -1326.573479 -1219.506011
480        gdb_481                     CC12CCC1O2       6.49682    3.648980    2.932290   1.8535   53.26 -0.2442  0.0955  0.3397   508.8551  0.119394 -270.401391 -270.395680 -270.394736 -270.430118  21.539 -1318.250827 -1327.109999 -1334.815809 -1227.774697
481        gdb_482                     OC12CC1CC2       6.06624    3.748070    2.962040   1.1413   53.10 -0.2475  0.0834  0.3309   499.7541  0.120085 -270.397623 -270.392001 -270.391057 -270.426196  21.746 -1315.886373 -1324.801393 -1332.507204 -1225.313606
482        gdb_483                     OC12CC1OC2       6.50004    3.855980    3.012250   2.2569   45.92 -0.2318  0.0706  0.3024   464.1350  0.095993 -306.309029 -306.303682 -306.302738 -306.337396  20.187 -1123.959608 -1131.269460 -1137.789279 -1046.372513
483        gdb_484                      C#CC#CC#C  619867.68314    1.334550    1.334540   0.0151   72.39 -0.2465 -0.0565  0.1900   802.1485  0.046718 -229.615446 -229.609222 -229.608278 -229.639949  21.875  -962.766978  -965.973549  -970.121384  -910.009159
484        gdb_485                      C#CC#CC#N       0.00000    1.340150    1.340150   4.5941   63.48 -0.2840 -0.0850  0.1990   777.4112  0.036829 -245.711897 -245.706152 -245.705208 -245.733762  19.266  -874.686678  -877.304645  -880.859484  -826.650864
485        gdb_486                    C(#CC#N)C#N       0.00000    1.344106    1.344106   0.0000   55.28 -0.3277 -0.1164  0.2113   754.2424  0.027023 -261.802956 -261.797430 -261.796485 -261.828854  17.827  -783.222848  -785.089060  -788.050275  -744.095152
486        gdb_487                       C#CCCC#C      25.04915    1.459020    1.402440   0.0008   57.87 -0.2615  0.0391  0.3006   799.7895  0.093925 -232.030352 -232.023466 -232.022522 -232.060660  24.211 -1222.438988 -1228.784359 -1235.304177 -1146.581935
487        gdb_488                       C#CCCC#N      25.27902    1.469930    1.413330   3.4446   52.71 -0.2821  0.0193  0.3014   773.7747  0.083685 -248.137789 -248.131277 -248.130333 -248.167922  22.093 -1141.252501 -1146.943380 -1152.870202 -1071.663008
488        gdb_489                     C(CC#N)C#N      25.56861    1.480300    1.423900   0.0004   47.69 -0.3397 -0.0013  0.3384   748.3461  0.073373 -264.243028 -264.236876 -264.235932 -264.272980  20.047 -1058.686749 -1063.714351 -1069.048178  -995.361051
489        gdb_490                      C#CC#CC=O      54.35121    1.348510    1.315870   3.2480   59.66 -0.2750 -0.0922  0.1828   801.3233  0.047327 -266.777425 -266.771290 -266.770346 -266.806816  20.052  -927.734406  -930.996198  -935.144032  -877.787827
490        gdb_491                    C(=O)C#CC#N      53.05616    1.355170    1.321420   2.4648   51.47 -0.3053 -0.1211  0.1843   776.7874  0.037020 -282.871678 -282.865901 -282.864957 -282.900943  17.930  -838.274840  -840.872100  -844.426939  -794.626569
491        gdb_492                    C(=O)C#CC=O      27.62689    1.331390    1.323810   2.3737   48.10 -0.2894 -0.0927  0.1966   801.4852  0.047100 -303.940271 -303.933923 -303.932979 -303.970909  19.025  -893.245884  -896.373389  -900.521223  -843.825785
492        gdb_493                       N=COCC#C       9.41986    2.016110    1.747240   3.3466   50.16 -0.2698  0.0135  0.2834   665.5192  0.083043 -285.242094 -285.235491 -285.234547 -285.272892  21.973 -1070.028974 -1075.662123 -1081.588945 -1000.600751
493        gdb_494                       N=COCC#N       9.90773    2.004130    1.755510   3.3728   45.57 -0.2899 -0.0071  0.2828   646.0972  0.072560 -301.345683 -301.339414 -301.338470 -301.376371  20.023  -986.427833  -991.381389  -996.715215  -923.307957
494        gdb_495                       C#CCCC=O      20.37850    1.395670    1.357920   2.1557   52.99 -0.2549 -0.0302  0.2247   817.4048  0.093631 -269.206920 -269.199987 -269.199043 -269.238076  23.097 -1196.561144 -1202.876395 -1209.396213 -1120.980195
495        gdb_496                     C(CC#N)C=O      20.93178    1.400360    1.363780   2.4084   48.12 -0.2740 -0.0464  0.2276   792.7020  0.083388 -285.313674 -285.307112 -285.306168 -285.344659  21.004 -1114.946069 -1120.604945 -1126.531767 -1045.635189
496        gdb_497                       C#CCNC=O      12.81085    1.748270    1.688220   3.3746   49.89 -0.2561  0.0191  0.2752   691.5345  0.083614 -285.276634 -285.270024 -285.269079 -285.307545  22.134 -1091.703135 -1097.331891 -1103.258086 -1022.345820
497        gdb_498                     C(C#N)NC=O      11.45832    1.833160    1.769770   3.6197   44.97 -0.2788 -0.0017  0.2772   652.2200  0.073313 -301.382062 -301.375865 -301.374920 -301.412562  20.073 -1009.255983 -1014.254719 -1019.587918  -946.018136
498        gdb_499                       C#CCOC=O      10.36100    1.925430    1.714020   3.7921   45.77 -0.2819 -0.0051  0.2768   660.5683  0.070779 -305.145002 -305.138580 -305.137636 -305.175765  20.964 -1021.373809 -1026.231984 -1031.565810  -958.661187
499        gdb_500                     C(C#N)OC=O      11.50390    1.861860    1.695590   3.8224   41.37 -0.3057 -0.0259  0.2797   649.8622  0.060309 -321.247305 -321.241236 -321.240291 -321.277891  19.010  -936.965691  -941.156196  -945.896399  -880.519374
500        gdb_501                       N=COCC=O      15.05755    1.574670    1.518070   2.1434   45.71 -0.2626 -0.0461  0.2165   741.9540  0.082446 -322.421320 -322.414586 -322.413642 -322.453432  21.086 -1045.819050 -1051.369367 -1057.296189  -976.959349
501        gdb_502                     C(CC=O)C=O      18.86105    1.340620    1.329680   0.0008   48.98 -0.2578 -0.0386  0.2193   826.9499  0.093635 -306.384286 -306.377325 -306.376381 -306.416352  21.865 -1171.184053 -1177.481105 -1184.000924 -1095.918113
502        gdb_503                     C(C=O)NC=O      12.11679    1.703920    1.611890   3.1684   45.39 -0.2579 -0.0377  0.2203   701.3499  0.083436 -322.456250 -322.449687 -322.448743 -322.487435  21.048 -1067.737939 -1073.395560 -1079.322383  -998.296538
503        gdb_504                     C(C=O)OC=O      20.75251    1.470570    1.442590   1.8826   41.52 -0.2773 -0.0513  0.2260   751.1914  0.070248 -342.324182 -342.317670 -342.316725 -342.355599  20.074  -997.135019 -1001.936090 -1007.269289  -934.576764
504        gdb_505                       CC#CC#CC      80.09637    1.116230    1.116230   0.0009   71.63 -0.2265  0.0026  0.2291  1041.5974  0.094213 -232.063900 -232.056277 -232.055333 -232.096384  24.215 -1243.490660 -1249.373557 -1255.893375 -1168.999066
505        gdb_506                       CC#CCC#C      12.46112    1.502180    1.363120   0.7462   59.23 -0.2479  0.0422  0.2901   849.0499  0.093655 -232.036378 -232.028964 -232.028019 -232.069081  24.454 -1226.220357 -1232.234403 -1238.753594 -1151.866188
506        gdb_507                       CC#CCC#N      12.89478    1.510890    1.375460   4.0685   54.40 -0.2693  0.0206  0.2899   822.8323  0.083392 -248.143861 -248.136834 -248.135890 -248.176127  22.357 -1145.062735 -1150.430447 -1156.357270 -1076.811719
507        gdb_508                       CC#CCC=O      16.14416    1.346740    1.281550   2.7868   55.38 -0.2463 -0.0269  0.2194   887.4234  0.093413 -269.218553 -269.211092 -269.210148 -269.252047  23.348 -1203.860956 -1209.844882 -1216.364701 -1129.747123
508        gdb_509                       CN=CNC=O       9.01950    2.127990    1.740270   4.5664   52.58 -0.2408 -0.0172  0.2236   680.2345  0.095665 -302.567313 -302.560613 -302.559669 -302.597876  22.098 -1125.160033 -1131.620238 -1138.140056 -1048.590757
509        gdb_510                       CN=COC=O      31.68669    1.437760    1.387140   4.1826   49.06 -0.2771 -0.0239  0.2532   807.2438  0.082782 -322.442708 -322.436104 -322.435160 -322.473001  21.182 -1059.240212 -1064.872105 -1070.798928  -989.239073
510        gdb_511                       CCC#CC#C      21.91055    1.335120    1.278350   1.2338   67.00 -0.2405 -0.0092  0.2313   897.8437  0.094569 -232.050342 -232.043419 -232.042475 -232.080639  24.101 -1234.982893 -1241.305046 -1247.824864 -1159.118937
511        gdb_512                       CCC#CC#N      21.92970    1.342350    1.285070   5.2846   59.94 -0.2842 -0.0374  0.2468   871.1625  0.084479 -248.151318 -248.144801 -248.143857 -248.181470  21.754 -1149.742070 -1155.429812 -1161.356634 -1080.164500
512        gdb_513                       C#CC#CCO      28.31357    1.319030    1.270320   1.9151   59.60 -0.2442 -0.0240  0.2202   858.0993  0.070848 -267.963366 -267.956622 -267.955678 -267.993506  22.780 -1044.071437 -1048.728181 -1054.062008  -981.223901
513        gdb_514                     C(C#CC#N)O      28.35195    1.326500    1.277330   5.7112   52.46 -0.2849 -0.0526  0.2323   831.3517  0.060584 -284.062954 -284.056563 -284.055619 -284.092997  20.574  -957.959632  -961.948707  -966.689537  -901.428601
514        gdb_515                       CCC#CC=O      20.01298    1.295140    1.234980   3.9327   57.54 -0.2632 -0.0579  0.2053   914.8563  0.094355 -269.216495 -269.209287 -269.208342 -269.248873  22.875 -1202.569543 -1208.712228 -1215.231419 -1127.755410
515        gdb_516                     C(C#CC=O)O      23.98185    1.286590    1.230460   3.9039   50.43 -0.2682 -0.0625  0.2057   870.3354  0.070660 -305.129953 -305.123003 -305.122059 -305.161238  21.633 -1011.930426 -1016.457276 -1021.791102  -949.545364
516        gdb_517                        CCC#CCC      14.22676    1.263110    1.194330   0.0000   65.82 -0.2390  0.0588  0.2979  1025.2475  0.141612 -234.484521 -234.476522 -234.475578 -234.518462  26.786 -1506.748883 -1515.950047 -1524.841850 -1406.429647
517        gdb_518                        CCC#CCO      12.55557    1.275660    1.253510   1.2630   58.63 -0.2418  0.0372  0.2790   959.5388  0.117895 -270.399280 -270.391470 -270.390525 -270.432574  25.564 -1316.926155 -1324.468186 -1332.173369 -1229.315859
518        gdb_519                      C(C#CCO)O      14.89645    1.245440    1.242330   1.4538   51.62 -0.2515  0.0292  0.2807   921.7788  0.094180 -306.313706 -306.306114 -306.305169 -306.345991  24.334 -1126.894467 -1132.795562 -1139.314753 -1051.765952
519        gdb_520                        CCN=COC      10.01609    1.674050    1.473860   2.8394   57.34 -0.2447  0.0282  0.2729   829.3437  0.129694 -287.683128 -287.675482 -287.674538 -287.715221  25.268 -1346.096539 -1354.629406 -1362.928213 -1250.739016
520        gdb_521                        CC#CCCO      19.69511    1.209250    1.164050   1.5140   57.94 -0.2431  0.0619  0.3050   987.2389  0.117711 -270.405973 -270.397985 -270.397041 -270.439567  25.727 -1321.126073 -1328.556407 -1336.262218 -1233.704029
521        gdb_522                        CCCC#CC      17.88474    1.197490    1.154360   0.1495   65.57 -0.2397  0.0646  0.3043  1048.5765  0.141123 -234.485640 -234.477444 -234.476500 -234.519304  27.010 -1507.451066 -1516.528611 -1525.420413 -1406.958009
522        gdb_523                        CC#CCOC      21.32017    1.263390    1.220110   0.9061   59.21 -0.2424  0.0413  0.2837   974.5309  0.117121 -270.392759 -270.384807 -270.383863 -270.426097  25.219 -1312.834169 -1320.287094 -1327.992904 -1225.251483
523        gdb_524                        CCOC=NC      21.20570    1.361470    1.310750   2.8689   58.57 -0.2456  0.0272  0.2729   926.9585  0.129432 -287.689262 -287.681558 -287.680614 -287.721527  25.249 -1349.945679 -1358.442151 -1366.740957 -1254.696088
524        gdb_525                        CCCCC#C      14.85379    1.316770    1.246690   0.8350   62.82 -0.2579  0.0587  0.3166   950.8272  0.141225 -234.474613 -234.466965 -234.466021 -234.506066  26.865 -1500.531524 -1509.952944 -1518.844746 -1398.651045
525        gdb_526                        CCCCC#N      15.21364    1.321600    1.253590   4.1681   57.89 -0.3164  0.0376  0.3540   924.0066  0.131110 -250.583643 -250.576387 -250.575443 -250.614891  24.704 -1420.344659 -1429.122882 -1437.421689 -1324.712915
526        gdb_527                        CCNCC#N      15.53869    1.414820    1.332710   4.2405   54.99 -0.2476  0.0230  0.2706   867.8577  0.119718 -266.616319 -266.609198 -266.608253 -266.647430  23.932 -1292.244971 -1300.218728 -1307.923911 -1202.904633
527        gdb_528                        CCOCC#C      15.41191    1.483210    1.388250   1.2818   56.58 -0.2547  0.0346  0.2893   851.4059  0.117010 -270.386138 -270.378715 -270.377771 -270.417487  25.170 -1308.679432 -1316.464309 -1324.170119 -1219.848631
528        gdb_529                        CCOCC#N      15.60527    1.493760    1.399160   4.5806   51.68 -0.2825  0.0109  0.2934   824.9588  0.106754 -286.492223 -286.485166 -286.484222 -286.523420  23.105 -1226.644553 -1233.769918 -1240.882732 -1144.095744
529        gdb_530                        COCCC#C      17.75615    1.407820    1.337150   1.0683   56.07 -0.2584  0.0547  0.3131   867.6860  0.117433 -270.387395 -270.379973 -270.379028 -270.418719  25.054 -1309.468211 -1317.253715 -1324.958898 -1220.621722
530        gdb_531                        COCCC#N      18.36601    1.411780    1.344180   3.7667   51.25 -0.2751  0.0324  0.3075   842.1422  0.107193 -286.495416 -286.488353 -286.487409 -286.526586  22.978 -1228.648189 -1235.769789 -1242.882603 -1146.082438
531        gdb_532                        C#CCCCO      16.26187    1.329320    1.257570   1.8394   55.50 -0.2594  0.0564  0.3158   894.4180  0.117709 -270.393902 -270.386433 -270.385489 -270.425267  25.617 -1313.551412 -1321.307423 -1329.013234 -1224.730651
532        gdb_533                      C(CC#N)CO      16.69433    1.334420    1.264750   4.9959   50.66 -0.2820  0.0354  0.3174   867.7431  0.107556 -286.502445 -286.495370 -286.494426 -286.533599  23.456 -1233.058950 -1240.173020 -1247.285834 -1150.483158
533        gdb_534                        CCCCC=O      14.90738    1.235650    1.206150   2.8209   58.27 -0.2480 -0.0188  0.2292   976.3209  0.141084 -271.652242 -271.644564 -271.643620 -271.684489  25.654 -1475.319467 -1484.721435 -1493.613237 -1373.681207
534        gdb_535                        CCCNC=O       9.17284    1.644370    1.516200   3.6925   54.88 -0.2492  0.0340  0.2832   810.6686  0.131133 -287.724713 -287.717322 -287.716377 -287.756983  24.754 -1372.191501 -1380.884383 -1389.182562 -1276.945047
535        gdb_536                        CCCOC=O      15.46437    1.398980    1.379940   4.1439   51.52 -0.2771  0.0095  0.2866   860.7920  0.118294 -307.596472 -307.589259 -307.588314 -307.628310  23.614 -1303.990057 -1311.906083 -1319.611266 -1215.210084
536        gdb_537                        CCOCC=O      18.93096    1.351290    1.291880   2.8990   51.36 -0.2564 -0.0270  0.2294   890.8485  0.116650 -307.567279 -307.559743 -307.558799 -307.599503  24.186 -1285.671187 -1293.384528 -1301.090338 -1197.133432
537        gdb_538                        COCCC=O      18.07094    1.309770    1.282120   2.8428   51.64 -0.2544 -0.0258  0.2285   896.2800  0.117214 -307.563525 -307.556074 -307.555130 -307.595647  23.884 -1283.315518 -1291.082197 -1298.788008 -1194.713758
538        gdb_539                      C(CC=O)CO      16.56594    1.241750    1.210310   3.2791   51.08 -0.2512 -0.0209  0.2303   920.2045  0.117582 -307.571937 -307.564452 -307.563508 -307.604035  24.408 -1288.594124 -1296.339468 -1304.045278 -1199.977303
539        gdb_540                      C(CO)NC=O      10.82745    1.757810    1.614580   4.0088   48.01 -0.2477  0.0352  0.2828   722.6200  0.108023 -323.647099 -323.640154 -323.639210 -323.678439  23.171 -1187.154784 -1194.349802 -1201.462617 -1104.439685
540        gdb_541                        OCCOC=N      10.28968    1.737950    1.576160   3.0286   48.93 -0.2700  0.0147  0.2847   745.4967  0.107385 -323.614890 -323.607894 -323.606950 -323.646631  23.021 -1166.943347 -1174.106362 -1181.219177 -1084.479879
541        gdb_542                      C(COC=O)O       7.43799    2.173210    1.820850   3.2052   44.01 -0.2810  0.0033  0.2843   648.7955  0.095121 -343.517848 -343.511052 -343.510108 -343.549350  22.123 -1118.319557 -1124.719521 -1131.239340 -1042.443679
542        gdb_543                         CCCCCC      14.60008    1.127930    1.089230   0.0000   68.01 -0.3039  0.0917  0.3957  1142.2706  0.188559 -236.917873 -236.909445 -236.908501 -236.950436  29.423 -1777.995923 -1790.482097 -1801.745884 -1650.070056
543        gdb_544                         CCCCCO      15.80144    1.135410    1.095170   1.3185   60.77 -0.2614  0.0813  0.3427  1080.8627  0.165130 -272.837907 -272.829692 -272.828748 -272.870294  28.145 -1591.483306 -1602.325406 -1612.403201 -1476.561935
544        gdb_545                         CCCCOC      16.48602    1.203760    1.162430   1.0198   61.48 -0.2496  0.0912  0.3409  1051.6942  0.164797 -272.830720 -272.822537 -272.821593 -272.863117  27.616 -1586.973399 -1597.835579 -1607.913374 -1472.058303
545        gdb_546                         CCCOCC      15.76768    1.263490    1.214020   0.8667   61.68 -0.2481  0.0928  0.3409  1024.2518  0.164575 -272.836211 -272.828014 -272.827070 -272.868652  27.758 -1590.419050 -1601.272446 -1611.350241 -1475.531565
546        gdb_547                         CCOCCO       8.61403    1.655820    1.486530   2.2344   54.23 -0.2599  0.0832  0.3431   833.3905  0.141790 -308.759185 -308.751559 -308.750615 -308.791113  25.975 -1405.751309 -1415.185280 -1424.077082 -1303.656850
547        gdb_548                         COCCCO      18.03364    1.212290    1.169220   2.3650   54.26 -0.2515  0.0780  0.3295   991.9169  0.141312 -308.749822 -308.741831 -308.740887 -308.782120  26.355 -1399.875943 -1409.080872 -1417.972675 -1298.013662
548        gdb_549                         COCCOC      19.04993    1.287960    1.244320   0.0023   54.79 -0.2512  0.0848  0.3360   963.7244  0.141011 -308.741915 -308.733932 -308.732988 -308.774251  25.869 -1394.914229 -1404.124179 -1413.015981 -1293.075793
549        gdb_550                       C(CCO)CO      17.20216    1.143310    1.101430   0.0002   53.58 -0.2614  0.0773  0.3388  1019.4799  0.141711 -308.757991 -308.749984 -308.749040 -308.790220  26.875 -1405.002064 -1414.196953 -1423.088756 -1303.096485
550        gdb_551                      C#CC1CCC1       9.73940    2.333410    2.064900   0.7819   59.52 -0.2544  0.0501  0.3045   624.2663  0.119752 -233.253760 -233.247695 -233.246750 -233.283102  22.582 -1362.286898 -1370.924560 -1378.629743 -1272.452710
551        gdb_552                      C#CC1CCO1       9.56893    2.536950    2.270290   1.8509   51.95 -0.2535  0.0206  0.2740   567.0194  0.095784 -269.170508 -269.164562 -269.163618 -269.200269  20.790 -1173.712286 -1180.646888 -1187.166707 -1097.255962
552        gdb_553                      C#CC1COC1      10.17573    2.398530    2.153220   1.2731   51.72 -0.2533  0.0374  0.2907   579.4310  0.095926 -269.170061 -269.164157 -269.163213 -269.199558  20.748 -1173.431790 -1180.392747 -1186.912566 -1096.809803
553        gdb_554                    C1CC(C1)C#N       9.72260    2.376490    2.096740   4.1766   54.24 -0.3085  0.0282  0.3367   599.6434  0.109648 -249.362379 -249.356690 -249.355746 -249.391553  20.406 -1281.842127 -1289.826552 -1296.939366 -1198.279891
554        gdb_555                      N#CC1CCN1       8.19482    2.687970    2.483930   3.0536   50.20 -0.2526  0.0144  0.2670   538.4460  0.098381 -265.398572 -265.392993 -265.392048 -265.427692  19.583 -1155.949389 -1163.113659 -1169.632850 -1078.730642
555        gdb_556                      N#CC1CCO1       9.33153    2.612330    2.344710   4.2848   46.71 -0.2807 -0.0024  0.2783   539.6838  0.085545 -285.275928 -285.270351 -285.269407 -285.305440  18.731 -1091.260114 -1097.537086 -1103.463909 -1021.024914
556        gdb_557                    C1C(CO1)C#N      10.16978    2.445570    2.189480   2.7420   46.76 -0.2731  0.0136  0.2867   555.1340  0.085731 -285.276468 -285.270937 -285.269993 -285.305789  18.623 -1091.598969 -1097.904807 -1103.831629 -1021.243915
557        gdb_558                    C1CC(C1)C=O       9.64201    2.212200    1.976120   2.8867   54.48 -0.2459 -0.0230  0.2229   636.1846  0.119748 -270.431243 -270.425177 -270.424232 -270.461220  21.345 -1336.983226 -1345.619632 -1353.324815 -1247.291482
558        gdb_559                      O=CC1CCO1       9.75537    2.431670    2.147500   2.8301   46.71 -0.2487 -0.0357  0.2129   575.5626  0.095537 -306.349558 -306.343561 -306.342617 -306.379880  19.792 -1149.391920 -1156.293892 -1162.813710 -1073.031605
559        gdb_560                    C1C(CO1)C=O       9.92569    2.312640    2.095640   1.1864   46.85 -0.2557 -0.0341  0.2215   583.4738  0.095867 -306.347185 -306.341242 -306.340298 -306.377564  19.531 -1147.902841 -1154.838698 -1161.358517 -1071.578294
560        gdb_561                    C1CN(C1)C=O       9.72204    2.564370    2.110190   4.2072   52.08 -0.2396  0.0265  0.2661   586.1330  0.108991 -286.498779 -286.492684 -286.491740 -286.529456  20.138 -1230.758502 -1238.487530 -1245.600345 -1147.883388
561        gdb_562                      CN=C1CCO1       9.86113    2.625870    2.158310   2.0739   52.85 -0.2475  0.0325  0.2800   592.3635  0.108198 -286.484121 -286.477884 -286.476940 -286.514266  21.051 -1221.560475 -1229.200397 -1236.313212 -1138.351527
562        gdb_563                       CCC1CCC1       7.95497    2.175120    1.871970   0.0792   63.82 -0.2855  0.0897  0.3752   724.2171  0.166890 -235.696227 -235.689406 -235.688462 -235.726646  25.155 -1639.253683 -1650.971159 -1661.048953 -1523.353399
563        gdb_564                       CCC1CCO1       8.13109    2.397760    2.051410   1.6234   56.72 -0.2406  0.0870  0.3276   657.9460  0.143052 -271.620156 -271.613470 -271.612526 -271.650802  23.460 -1455.185213 -1465.209670 -1474.101472 -1352.542311
564        gdb_565                       CCC1COC1       8.33933    2.234800    1.947180   1.9413   56.22 -0.2416  0.0778  0.3194   675.7455  0.143134 -271.614305 -271.607578 -271.606634 -271.645328  23.307 -1451.513658 -1461.512387 -1470.404189 -1349.107327
565        gdb_566                       COC1CCC1       8.62281    2.365040    2.026650   1.0403   57.20 -0.2445  0.0871  0.3316   657.4853  0.143075 -271.612772 -271.606218 -271.605273 -271.642958  23.494 -1450.551687 -1460.658974 -1469.550149 -1347.620131
566        gdb_567                       COC1COC1       9.21420    2.407980    2.085860   2.1966   49.83 -0.2470  0.0697  0.3167   615.1353  0.119168 -307.528446 -307.522006 -307.521062 -307.558945  21.718 -1261.303130 -1269.704221 -1277.410031 -1171.682922
567        gdb_568                     C1CC(C1)CO       8.32944    2.229450    1.914370   1.2955   56.81 -0.2613  0.0775  0.3388   673.3675  0.143443 -271.616401 -271.609777 -271.608832 -271.646705  23.883 -1452.828917 -1462.892279 -1471.783454 -1349.971407
568        gdb_569                       OCC1CCO1       8.09856    2.573940    2.181920   2.5785   49.25 -0.2475  0.0698  0.3174   592.6958  0.120269 -307.541973 -307.535777 -307.534833 -307.572115  21.686 -1269.791444 -1278.345647 -1286.051458 -1179.947216
569        gdb_570                     C1C(CO1)CO       8.45950    2.353850    2.057090   2.2789   49.30 -0.2432  0.0686  0.3118   614.4960  0.119781 -307.534482 -307.528025 -307.527081 -307.565064  21.983 -1265.090774 -1273.481197 -1281.187008 -1175.522650
570        gdb_571                      C#CCC1CC1      10.85908    1.953330    1.786300   0.6877   58.69 -0.2584  0.0556  0.3140   694.8847  0.118801 -233.249538 -233.243054 -233.242110 -233.279588  23.656 -1359.637555 -1368.012291 -1375.718101 -1270.247643
571        gdb_572                      C#CCC1CO1      12.11067    1.998260    1.836420   1.9719   51.81 -0.2611  0.0484  0.3095   653.8855  0.094784 -269.170665 -269.164427 -269.163483 -269.200589  21.894 -1173.810805 -1180.562175 -1187.081993 -1097.456765
572        gdb_573                      C#CCN1CC1       7.39757    2.686750    2.364550   0.8803   54.94 -0.2390  0.0381  0.2771   568.5035  0.107234 -249.281074 -249.274838 -249.273894 -249.310679  22.525 -1230.822508 -1238.463685 -1245.576500 -1147.530728
573        gdb_574                      C1CC1CC#N      10.97625    1.977350    1.808900   4.0027   53.78 -0.3029  0.0346  0.3375   669.5084  0.108659 -249.358446 -249.352356 -249.351412 -249.388285  21.499 -1279.374134 -1287.106928 -1294.219742 -1196.229192
574        gdb_575                      N#CCC1CN1      11.47792    2.022290    1.849830   4.3345   50.40 -0.2641  0.0237  0.2878   642.9501  0.097425 -265.396194 -265.390273 -265.389329 -265.425905  20.503 -1154.457173 -1161.406835 -1167.926653 -1077.609283
575        gdb_576                      N#CCC1CO1      12.33614    2.017910    1.858190   4.8091   46.97 -0.2893  0.0256  0.3149   629.6714  0.084551 -285.277900 -285.272042 -285.271098 -285.307635  19.788 -1092.497562 -1098.598204 -1104.525027 -1022.402296
576        gdb_577                      C1CN1CC#N      11.77386    2.114840    1.922670   4.3580   50.95 -0.2611  0.0199  0.2810   625.5614  0.096776 -265.386781 -265.380879 -265.379935 -265.416377  20.445 -1148.550430 -1155.512015 -1162.031834 -1071.630377
577        gdb_578                      N=COC1CC1      12.91115    1.971780    1.855580   3.3988   52.29 -0.2588  0.0211  0.2799   666.8787  0.107686 -286.467220 -286.460950 -286.460006 -286.497552  21.614 -1210.954946 -1218.574160 -1225.686974 -1127.863341
578        gdb_579                      C1CC1CC=O      11.91490    1.768990    1.662100   2.7826   54.20 -0.2458 -0.0201  0.2258   725.1960  0.118731 -270.427802 -270.421310 -270.420366 -270.458520  22.450 -1334.823967 -1343.193055 -1350.898865 -1245.597207
579        gdb_580                      O=CCC1CN1      10.19911    1.958360    1.831710   2.6802   50.56 -0.2489 -0.0268  0.2221   666.3340  0.107552 -286.466852 -286.460524 -286.459580 -286.497584  21.436 -1210.724022 -1218.306841 -1225.419655 -1127.883422
580        gdb_581                      O=CCC1CO1      13.22277    1.833110    1.725070   2.8138   47.21 -0.2535 -0.0285  0.2249   676.0308  0.094736 -306.349032 -306.342772 -306.341828 -306.379643  20.727 -1149.061850 -1155.798787 -1162.318605 -1072.882885
581        gdb_582                      C1CN1CC=O      12.02590    1.888390    1.788840   2.6644   50.88 -0.2497 -0.0251  0.2245   677.2239  0.106753 -286.459793 -286.453456 -286.452512 -286.490310  21.491 -1206.294436 -1213.871607 -1220.984422 -1123.318921
582        gdb_583                      C1CC1NC=O       9.03104    2.422880    2.077080   3.5897   50.79 -0.2469  0.0288  0.2757   602.5288  0.108445 -286.498633 -286.492413 -286.491469 -286.528974  21.624 -1230.666886 -1238.317475 -1245.430290 -1147.580929
583        gdb_584                      C1CC1OC=O      13.07302    1.974570    1.861720   3.9549   47.46 -0.2762  0.0022  0.2785   647.0438  0.095420 -306.370119 -306.364013 -306.363068 -306.400339  20.641 -1162.294133 -1169.127706 -1175.646897 -1085.869812
584        gdb_585                      CC#CC1CC1      13.64625    1.582650    1.553330   0.1421   63.06 -0.2264  0.0572  0.2837   812.7972  0.118893 -233.262752 -233.255758 -233.254814 -233.294462  23.778 -1367.929459 -1375.984165 -1383.689975 -1279.581212
585        gdb_586                      CC#CC1CN1      14.44522    1.597520    1.575090   1.9282   59.57 -0.2290  0.0408  0.2698   786.3624  0.107787 -249.301818 -249.294959 -249.294015 -249.334039  22.736 -1243.839555 -1251.089794 -1258.202608 -1162.189339
586        gdb_587                      CC#CC1CO1      15.66421    1.586470    1.564320   2.0240   55.68 -0.2473  0.0288  0.2760   776.9091  0.094802 -269.180682 -269.173920 -269.172976 -269.212626  22.011 -1180.096563 -1186.519118 -1193.038936 -1105.010091
587        gdb_588                       CCCC1CC1      10.46011    1.597270    1.524250   0.1174   64.07 -0.2707  0.0954  0.3661   856.0996  0.166165 -235.693825 -235.686573 -235.685628 -235.724945  26.225 -1637.746407 -1649.193426 -1659.270593 -1522.286006
588        gdb_589                       CCCC1CO1      11.41382    1.647530    1.576910   1.6966   57.14 -0.2621  0.0961  0.3582   804.8416  0.142296 -271.616723 -271.609740 -271.608796 -271.647660  24.439 -1453.030975 -1462.869061 -1471.760864 -1350.570678
589        gdb_590                       CCCN1CC1      11.02120    1.707860    1.621340   1.0196   61.14 -0.2296  0.0931  0.3227   802.0898  0.154458 -251.727632 -251.720578 -251.719634 -251.758499  25.133 -1510.356432 -1521.038518 -1530.523316 -1401.114645
590        gdb_591                       CCOC1CC1      10.98354    1.819400    1.732480   0.9952   57.69 -0.2424  0.0952  0.3376   757.9582  0.141990 -271.611192 -271.604230 -271.603286 -271.641993  24.716 -1449.560223 -1459.411486 -1468.303289 -1347.014584
591        gdb_592                       COCC1CC1      11.38234    1.748770    1.658510   0.9417   57.75 -0.2495  0.0923  0.3419   774.9385  0.142346 -271.606364 -271.599345 -271.598401 -271.637363  24.416 -1446.530609 -1456.346105 -1465.237908 -1344.109218
592        gdb_593                       COCC1CN1      11.96296    1.780510    1.693550   2.5610   54.33 -0.2447  0.0781  0.3228   746.2516  0.131200 -287.645651 -287.638806 -287.637862 -287.676543  23.382 -1322.579384 -1331.614886 -1339.913693 -1226.468223
593        gdb_594                       COCC1CO1      12.94847    1.754380    1.681470   2.4830   50.75 -0.2579  0.0832  0.3412   738.5038  0.118336 -307.526911 -307.520151 -307.519207 -307.557716  22.684 -1260.339904 -1268.540191 -1276.246002 -1170.911714
594        gdb_595                       C1CC1CCO      11.05396    1.622360    1.544120   1.3920   56.79 -0.2617  0.0807  0.3424   799.4573  0.142775 -271.613890 -271.606856 -271.605911 -271.644826  24.947 -1451.253242 -1461.059325 -1469.950500 -1348.792317
595        gdb_596                       OCCC1CO1      12.16882    1.673500    1.595540   1.0902   49.89 -0.2659  0.0771  0.3430   749.2911  0.118831 -307.536544 -307.529757 -307.528812 -307.567353  23.190 -1266.384698 -1274.568043 -1282.273226 -1176.959018
596        gdb_597                       C1CN1CCO       8.50794    2.061880    2.013310   2.7069   54.01 -0.2447  0.0883  0.3330   666.2034  0.131706 -287.651399 -287.644917 -287.643972 -287.681656  23.250 -1326.186306 -1335.449594 -1343.747773 -1229.676677
597        gdb_598                      CC1CC1C#C       6.06795    2.834810    2.219060   0.8753   59.69 -0.2400  0.0508  0.2907   602.7793  0.118547 -233.255379 -233.248816 -233.247872 -233.285091  24.264 -1363.302836 -1371.627997 -1379.333808 -1273.700825
598        gdb_599                      CC1CC1C#N       6.09231    2.909880    2.267610   4.1979   54.41 -0.2867  0.0307  0.3174   577.6433  0.108412 -249.363949 -249.357780 -249.356836 -249.393472  22.047 -1282.827316 -1290.510537 -1297.623351 -1199.484081
599        gdb_600                      CC1NC1C#C       6.43371    2.813990    2.218210   1.6946   56.27 -0.2454  0.0378  0.2832   588.8624  0.107167 -249.294409 -249.287993 -249.287049 -249.324064  23.340 -1239.190340 -1246.718566 -1253.831380 -1155.929936
600        gdb_601                      CC1NC1C#N       6.46428    2.882690    2.263140   4.7574   51.08 -0.2776  0.0160  0.2936   564.4965  0.096860 -265.401151 -265.395097 -265.394153 -265.430631  21.255 -1157.567735 -1164.433938 -1170.953757 -1080.574891
601        gdb_602                      CC1OC1C#C       6.69318    2.835890    2.254560   1.7653   52.44 -0.2601  0.0209  0.2810   570.9634  0.094333 -269.176979 -269.170664 -269.169720 -269.206571  22.566 -1177.772897 -1184.475948 -1190.995767 -1101.210524
602        gdb_603                      CC1OC1C#N       6.69577    2.919010    2.304510   3.7031   47.35 -0.2985 -0.0034  0.2951   546.1016  0.083973 -285.281493 -285.275526 -285.274582 -285.310917  20.526 -1094.752201 -1100.784445 -1106.711268 -1024.461781
603        gdb_604                      CN1CC1C#C       6.62520    2.925780    2.323810   0.9125   56.55 -0.2293  0.0338  0.2631   568.8930  0.106781 -249.285024 -249.278639 -249.277695 -249.314555  23.195 -1233.301169 -1240.848847 -1247.961661 -1149.962953
604        gdb_605                      CN1CC1C#N       6.63385    3.009750    2.379750   3.0219   51.35 -0.2579  0.0112  0.2692   543.9463  0.096563 -265.391486 -265.385480 -265.384535 -265.420818  21.063 -1151.502860 -1158.399184 -1164.918375 -1074.417145
605        gdb_606                      OC1CC1C#C       6.34410    3.060120    2.360160   1.2269   52.51 -0.2506  0.0359  0.2864   545.6297  0.094612 -269.177232 -269.170840 -269.169895 -269.206904  23.083 -1177.931657 -1184.586390 -1191.105581 -1101.419485
606        gdb_607                      OC1CC1C#N       6.56461    2.980950    2.346890   4.0674   47.52 -0.2780  0.0249  0.3029   534.1305  0.084730 -285.284456 -285.278600 -285.277655 -285.313705  20.749 -1096.611511 -1102.713408 -1108.639603 -1026.211276
607        gdb_608                      CC1CC1C=O       6.66589    2.424800    2.017390   3.3091   55.07 -0.2446 -0.0158  0.2288   637.5147  0.118807 -270.434394 -270.427936 -270.426992 -270.464394  22.990 -1338.960506 -1347.350929 -1355.056740 -1249.283195
608        gdb_609                      CC1CN1C=O       6.88653    2.733600    2.319060   3.6028   51.56 -0.2505  0.0039  0.2544   574.3964  0.107550 -286.486570 -286.480311 -286.479366 -286.516357  21.744 -1223.097245 -1230.723362 -1237.835549 -1139.663648
609        gdb_610                      CC1NC1C=O       6.92044    2.461240    2.050550   3.1960   51.36 -0.2482 -0.0262  0.2220   616.9206  0.107279 -286.474509 -286.468144 -286.467200 -286.504520  22.227 -1215.528859 -1223.088460 -1230.201274 -1132.235824
610        gdb_611                      CC1OC1C=O       5.82523    3.246870    2.561930   3.1275   47.64 -0.2601 -0.0431  0.2169   529.1334  0.094493 -306.353871 -306.347682 -306.346738 -306.383531  21.263 -1152.098366 -1158.879856 -1165.399675 -1075.322640
611        gdb_612                      CN1CC1C=O       5.71808    3.361030    2.646210   1.4054   51.92 -0.2353 -0.0384  0.1969   527.9410  0.107142 -286.463470 -286.457230 -286.456285 -286.493035  21.853 -1208.601787 -1216.239826 -1223.352013 -1125.028883
612        gdb_613                      OC1CC1C=O       7.11842    2.520960    2.101600   4.3878   47.84 -0.2437 -0.0148  0.2289   586.8932  0.095101 -306.355655 -306.349478 -306.348534 -306.385395  21.753 -1153.217842 -1160.006862 -1166.526681 -1076.492317
613        gdb_614                       CC1CC1CO       6.93163    2.195230    1.896160   1.3825   57.04 -0.2572  0.0794  0.3366   693.1326  0.142338 -271.614051 -271.606889 -271.605945 -271.644868  25.586 -1451.354271 -1461.080033 -1469.971835 -1348.818673
614        gdb_615                       CC1NC1CO       7.16614    2.268310    2.013060   2.3104   53.26 -0.2467  0.0720  0.3186   656.9740  0.131723 -287.660591 -287.653782 -287.652837 -287.691203  24.284 -1331.954368 -1341.012461 -1349.310640 -1235.667505
615        gdb_616                       CC1OC1CO       7.62733    2.255300    2.015670   2.0793   49.75 -0.2622  0.0801  0.3423   644.5398  0.118625 -307.543210 -307.536410 -307.535466 -307.573837  23.742 -1270.567673 -1278.742860 -1286.448671 -1181.027786
616        gdb_617                       CCC1CC1C       6.69746    2.145480    1.860090   0.1170   64.01 -0.2630  0.0940  0.3570   743.8195  0.165775 -235.694798 -235.687424 -235.686479 -235.725750  26.871 -1638.356973 -1649.727436 -1659.804603 -1522.791151
617        gdb_618                       CCC1CC1O       6.86289    2.257260    1.950480   1.2983   56.83 -0.2517  0.0822  0.3338   686.1164  0.142271 -271.617434 -271.610415 -271.609471 -271.647992  25.546 -1453.477134 -1463.292630 -1472.184432 -1350.779011
618        gdb_619                       CCC1CN1C       5.66502    2.654600    2.105350   1.2559   60.65 -0.2200  0.0865  0.3065   665.4811  0.154112 -251.726162 -251.719021 -251.718077 -251.756782  25.815 -1509.433994 -1520.061486 -1529.546285 -1400.037212
619        gdb_620                       CCC1OC1C       7.38907    2.199030    1.960310   1.7551   57.13 -0.2567  0.0971  0.3538   697.2201  0.141773 -271.622821 -271.615682 -271.614738 -271.653657  25.244 -1456.857525 -1466.597720 -1475.489522 -1354.333849
620        gdb_621                       CCN1CC1C       7.05136    2.304460    1.975250   1.1836   61.07 -0.2199  0.0929  0.3128   698.3614  0.153906 -251.729571 -251.722367 -251.721423 -251.760315  25.937 -1511.573172 -1522.161131 -1531.645930 -1402.254202
621        gdb_622                       CN1CC1CO       7.39312    2.288210    1.969850   2.1379   53.82 -0.2232  0.0695  0.2927   657.2536  0.130565 -287.644079 -287.637059 -287.636114 -287.674798  24.591 -1321.592940 -1330.518628 -1338.816807 -1225.373220
622        gdb_623                       COC1CC1C       6.71147    2.487940    2.110390   0.9946   57.42 -0.2416  0.0930  0.3346   657.4178  0.141831 -271.608843 -271.601738 -271.600794 -271.639467  25.184 -1448.086204 -1457.847734 -1466.739537 -1345.429497
623        gdb_624                       COC1CC1O       5.89878    3.017490    2.333520   1.6821   49.79 -0.2289  0.0739  0.3028   577.6746  0.118463 -307.529289 -307.522680 -307.521736 -307.559352  23.699 -1261.832120 -1270.127162 -1277.832972 -1171.938318
624        gdb_625                       OCC1CC1O       7.09242    2.321430    1.997370   1.0353   49.80 -0.2500  0.0790  0.3290   634.7594  0.118820 -307.536915 -307.530074 -307.529130 -307.567447  24.284 -1266.617504 -1274.766963 -1282.472774 -1177.018004
625        gdb_626                    CC(=O)C1CC1       7.20671    2.617550    2.289420   2.6757   54.41 -0.2425 -0.0086  0.2339   601.0355  0.118794 -270.446608 -270.440064 -270.439120 -270.476956  23.020 -1346.624901 -1354.961358 -1362.667169 -1257.165963
626        gdb_627                    CC(=O)C1CN1       7.41334    2.706990    2.328180   2.4621   50.98 -0.2570 -0.0237  0.2334   575.1919  0.107728 -286.486509 -286.480161 -286.479216 -286.516580  21.929 -1223.058967 -1230.629235 -1237.741422 -1139.803583
627        gdb_628                    CC(=O)C1CO1       6.85154    2.843940    2.335070   2.0825   46.79 -0.2510 -0.0270  0.2240   553.6096  0.094448 -306.361448 -306.355078 -306.354134 -306.391783  21.502 -1156.853002 -1163.520913 -1170.040731 -1080.500845
628        gdb_629                    CC(=O)N1CC1       6.65520    3.123760    2.305320   3.0813   51.15 -0.2455  0.0075  0.2530   562.6793  0.107159 -286.492357 -286.485815 -286.484871 -286.523120  22.044 -1226.728639 -1234.177171 -1241.289986 -1143.907491
629        gdb_630                    C1CC1C(=O)N       7.46591    2.714570    2.358070   3.4477   50.64 -0.2454  0.0330  0.2784   567.2524  0.108420 -286.517424 -286.510949 -286.510005 -286.547621  22.773 -1242.458407 -1249.948982 -1257.061797 -1159.282089
630        gdb_631                    NC(=O)C1CN1       7.71528    2.804290    2.401240   3.5751   47.16 -0.2521  0.0176  0.2697   541.7218  0.097486 -302.557878 -302.551643 -302.550699 -302.587728  21.626 -1119.239485 -1125.991482 -1132.511300 -1042.222796
631        gdb_632                    NC(=O)C1CO1       7.51963    2.904590    2.406330   2.4867   42.90 -0.2507  0.0120  0.2627   523.6706  0.084825 -322.435505 -322.429655 -322.428710 -322.464827  20.679 -1054.720265 -1060.825300 -1066.751495  -984.109815
632        gdb_633                    C1CN1C(=O)N       7.06864    3.215660    2.416990   3.0016   47.01 -0.2459  0.0373  0.2831   527.9789  0.097247 -302.558699 -302.552674 -302.551730 -302.588453  21.345 -1119.754670 -1126.638444 -1133.158262 -1042.677740
633        gdb_634                     CC(C)C1CC1       5.68330    2.573680    1.963240   0.0271   63.63 -0.2725  0.0939  0.3665   699.4861  0.165637 -235.695309 -235.688050 -235.687106 -235.725942  26.909 -1638.677630 -1650.120257 -1660.198051 -1522.911632
634        gdb_635                     CC(C)C1CO1       5.81881    2.780850    2.295930   1.7161   56.23 -0.2618  0.0883  0.3501   620.6879  0.142058 -271.616430 -271.609509 -271.608565 -271.646826  24.967 -1452.847115 -1462.724107 -1471.615909 -1350.047335
635        gdb_636                     CC(C)N1CC1       5.80625    2.852490    2.112060   1.0303   60.85 -0.2299  0.0898  0.3196   650.5166  0.153893 -251.731545 -251.724533 -251.723589 -251.761786  25.853 -1512.811875 -1523.520316 -1533.005115 -1403.177267
636        gdb_637                     CC(O)C1CC1       6.01713    2.594190    2.005120   1.5102   56.58 -0.2585  0.0791  0.3376   658.5353  0.142089 -271.619912 -271.612845 -271.611901 -271.650485  25.760 -1455.032101 -1464.817477 -1473.709279 -1352.343391
637        gdb_638                     CC(O)C1CN1       6.30735    2.769220    2.372690   2.7310   52.97 -0.2355  0.0627  0.2983   593.3138  0.131370 -287.661454 -287.654667 -287.653723 -287.691623  24.483 -1332.495909 -1341.567806 -1349.866613 -1235.931059
638        gdb_639                     CC(O)C1CO1       6.45091    2.823830    2.419290   1.5413   49.27 -0.2650  0.0859  0.3510   573.6363  0.118887 -307.545457 -307.539022 -307.538078 -307.575260  23.351 -1271.977686 -1280.381914 -1288.087724 -1181.920732
639        gdb_640                   C1CC2(C1)CC2       7.19567    2.945120    2.662140   0.1291   60.62 -0.2618  0.0944  0.3562   568.3062  0.143903 -234.472577 -234.466700 -234.465756 -234.501790  22.515 -1499.253915 -1509.786654 -1518.678457 -1395.967817
640        gdb_641                     C1CC12CCO2       7.74808    3.116680    2.807990   1.6374   53.44 -0.2240  0.0811  0.3051   524.6466  0.119866 -270.394284 -270.388609 -270.387665 -270.423475  20.986 -1313.791120 -1322.672883 -1330.378693 -1223.606154
641        gdb_642                     C1CC12COC2       7.87479    2.952580    2.682190   1.8251   53.32 -0.2410  0.0696  0.3106   534.4491  0.120166 -270.389803 -270.384161 -270.383217 -270.418893  20.683 -1310.979253 -1319.881723 -1327.587533 -1220.730908
642        gdb_643                   C1C2(N1)COC2       8.19150    3.010040    2.715090   1.9279   49.82 -0.2449  0.0588  0.3037   513.7183  0.108945 -286.431160 -286.425701 -286.424756 -286.460065  19.776 -1188.326971 -1196.455095 -1203.567282 -1104.339911
643        gdb_644                   C1CC2(C1)CO2       7.69236    3.034730    2.715620   1.8101   53.28 -0.2579  0.0764  0.3343   531.2446  0.120036 -270.399529 -270.393975 -270.393031 -270.428396  20.831 -1317.082405 -1326.040096 -1333.745907 -1226.694126
644        gdb_645                   C1C2(CO1)CO2       8.47292    3.051550    2.736800   1.7363   46.16 -0.2554  0.0656  0.3209   497.7555  0.096163 -306.313924 -306.308576 -306.307632 -306.342736  19.054 -1127.031264 -1134.340489 -1140.860308 -1049.723411
645        gdb_646                    C1C2CC1C=C2       5.83369    4.678630    4.291880   0.1535   56.94 -0.2223  0.0181  0.2404   430.2843  0.122474 -233.260156 -233.255731 -233.254787 -233.287494  18.431 -1366.300446 -1375.967222 -1383.673033 -1275.208730
646        gdb_647                    C1C2OC1C=C2       6.23406    4.838110    4.456960   1.7949   49.13 -0.2346  0.0008  0.2354   397.1306  0.098138 -269.175627 -269.171364 -269.170420 -269.202880  17.166 -1176.924505 -1184.915205 -1191.435023 -1098.894388
647        gdb_648                     C1C2CC1CC2       5.27135    4.425990    3.971170   0.0470   59.48 -0.2957  0.0922  0.3879   471.6447  0.146796 -234.491176 -234.486445 -234.485501 -234.518869  19.641 -1510.924955 -1522.176819 -1531.068622 -1406.685043
648        gdb_649                     C1C2CC1OC2       5.60754    4.613670    4.234690   1.6503   52.41 -0.2355  0.0984  0.3339   432.4575  0.122543 -270.407057 -270.402557 -270.401612 -270.434586  18.239 -1321.806293 -1331.425378 -1339.130561 -1230.578407
649        gdb_650                     C1C2CCC1O2       5.58407    4.587580    4.136520   1.6655   52.01 -0.2427  0.0923  0.3350   437.1490  0.122563 -270.411205 -270.406628 -270.405684 -270.438825  18.387 -1324.409200 -1333.979968 -1341.685778 -1233.238418
650        gdb_651                     CC1C2CC1C2       6.86385    3.292960    3.064830   0.1283   60.85 -0.2892  0.1047  0.3939   531.2527  0.144734 -234.447743 -234.442324 -234.441380 -234.476188  21.437 -1483.670357 -1494.490495 -1503.382297 -1379.902331
651        gdb_652                     CC1C2CC1O2       7.23422    3.339670    3.080290   1.9930   53.28 -0.2338  0.0894  0.3232   501.5010  0.120022 -270.359564 -270.354228 -270.353283 -270.387995  20.486 -1292.004008 -1301.098496 -1308.803679 -1201.342135
652        gdb_653                     OC1C2CC1C2       7.03621    3.452390    3.192790   1.4563   53.19 -0.2526  0.0751  0.3278   484.8841  0.121175 -270.375081 -270.369961 -270.369017 -270.403214  20.256 -1301.741065 -1310.971095 -1318.676906 -1210.892195
653        gdb_654                     OC1C2CC1O2       7.45020    3.537160    3.253370   1.8437   46.16 -0.2388  0.0631  0.3019   452.7784  0.096525 -306.286325 -306.281284 -306.280340 -306.314443  19.211 -1109.712643 -1117.214514 -1123.734332 -1031.969298
654        gdb_655                      C1COCC=C1       5.08056    4.850850    2.702260   1.1836   54.57 -0.2427  0.0243  0.2671   504.8171  0.121790 -270.435807 -270.430526 -270.429581 -270.464270  19.969 -1339.847177 -1348.976178 -1356.681361 -1249.205384
655        gdb_656                      C1CCC=CC1       4.72529    4.537430    2.547780   0.2447   61.37 -0.2343  0.0337  0.2680   552.2096  0.145885 -234.520624 -234.515101 -234.514157 -234.549276  21.521 -1529.403840 -1540.158717 -1549.050520 -1425.765709
656        gdb_657                      C1CN=COC1       5.24143    5.031030    2.797550   2.2186   49.97 -0.2453  0.0278  0.2732   479.7591  0.111001 -286.504546 -286.499430 -286.498486 -286.532964  18.772 -1234.377346 -1242.720706 -1249.833521 -1150.084690
657        gdb_658                       C1CCCCC1       4.29007    4.288160    2.447090   0.0000   62.98 -0.2913  0.0870  0.3783   593.5711  0.169722 -235.729507 -235.723729 -235.722785 -235.758349  23.005 -1660.137183 -1672.509150 -1682.586945 -1543.247316
658        gdb_659                       C1CCOCC1       4.66273    4.485920    2.589710   1.3202   56.25 -0.2429  0.0894  0.3324   545.3620  0.146029 -271.646263 -271.640803 -271.639858 -271.674850  21.275 -1471.567591 -1482.361373 -1491.252548 -1367.632648
659        gdb_660                       C1COCCO1       5.07767    4.688740    2.738150   0.0000   49.61 -0.2351  0.0954  0.3304   498.9247  0.122092 -307.560718 -307.555511 -307.554567 -307.589116  19.679 -1281.554101 -1290.728910 -1298.434720 -1190.615496
660        gdb_661                       C1COCOC1       4.99775    4.805600    2.750500   1.8428   49.04 -0.2601  0.0912  0.3513   497.6429  0.122388 -307.568767 -307.563615 -307.562671 -307.597128  19.492 -1286.604921 -1295.814243 -1303.520053 -1195.643098
661        gdb_662                     C1CC2CCC12       6.13317    3.906340    3.015380   0.1319   59.31 -0.2634  0.0842  0.3476   515.3423  0.144832 -234.470922 -234.465379 -234.464435 -234.500807  20.966 -1498.215388 -1508.957715 -1517.849517 -1395.350975
662        gdb_663                     C1CC2OCC12       6.56573    4.116900    3.181370   1.7554   52.42 -0.2393  0.0766  0.3159   472.7184  0.121217 -270.393737 -270.388600 -270.387656 -270.422285  19.228 -1313.447873 -1322.667235 -1330.373046 -1222.859419
663        gdb_664                     C1OC2COC12       7.05665    4.318390    3.332790   1.2594   45.53 -0.2484  0.0584  0.3068   432.6079  0.097397 -306.313133 -306.308340 -306.307396 -306.341231  17.525 -1126.534905 -1134.192397 -1140.712216 -1048.779010
664        gdb_665                     CC1C2CCC12       5.91086    3.280430    3.200170   0.1799   59.83 -0.2481  0.0932  0.3413   534.5684  0.144219 -234.469383 -234.463580 -234.462636 -234.498209  22.427 -1497.249652 -1507.828826 -1516.720628 -1393.720707
665        gdb_666                     CC1C2COC12       6.35478    3.464440    3.319170   1.6332   52.65 -0.2325  0.0823  0.3148   493.3705  0.120159 -270.384937 -270.379379 -270.378435 -270.413623  20.810 -1307.925794 -1316.880975 -1324.586785 -1217.423936
666        gdb_667                     OC1C2CCC12       6.04615    3.500390    3.424720   1.3959   52.57 -0.2452  0.0769  0.3221   485.3740  0.120797 -270.394458 -270.388966 -270.388022 -270.422979  21.070 -1313.900307 -1322.896904 -1330.602714 -1223.294910
667        gdb_668                     OC1C2COC12       6.48448    3.759610    3.558880   1.6786   45.07 -0.2374  0.0597  0.2971   442.4333  0.096937 -306.308471 -306.303390 -306.302446 -306.336660  19.197 -1123.609458 -1131.086228 -1137.606046 -1045.910666
668        gdb_669                    C1C2CC=CC12       6.33505    4.500610    3.198250   0.2073   57.35 -0.2245  0.0251  0.2495   467.6418  0.122084 -233.293627 -233.288816 -233.287872 -233.321386  19.325 -1387.303800 -1396.728357 -1404.434168 -1296.476265
669        gdb_670                    C1C2OC=NC12       7.07853    5.032260    3.559180   1.5227   45.26 -0.2458  0.0150  0.2608   400.9456  0.086946 -285.279992 -285.275658 -285.274714 -285.307405  16.529 -1093.810310 -1100.867277 -1106.794099 -1022.257969
670        gdb_671                    C1C=CC2NC12       6.50302    4.643740    3.245900   1.4999   53.83 -0.2299  0.0171  0.2470   448.9341  0.110660 -249.332005 -249.327330 -249.326385 -249.359675  18.523 -1262.782169 -1271.402887 -1278.515075 -1178.276159
671        gdb_672                    C1C=CC2OC12       6.57145    4.784380    3.305690   1.8478   49.74 -0.2454  0.0022  0.2477   431.9465  0.097836 -269.215705 -269.211119 -269.210174 -269.243333  17.799 -1202.073811 -1209.861825 -1216.381016 -1124.279010
672        gdb_673                     C1C2CCCC12       5.54659    4.217410    3.101850   0.1741   59.15 -0.2611  0.0913  0.3524   507.8818  0.146218 -234.503085 -234.497918 -234.496974 -234.531247  20.793 -1518.397960 -1529.376230 -1538.268032 -1414.452349
673        gdb_674                     C1C2CCOC12       5.93670    4.464060    3.254470   1.3987   51.92 -0.2271  0.0914  0.3186   466.8514  0.121999 -270.417842 -270.412868 -270.411924 -270.445903  19.348 -1328.573977 -1337.895624 -1345.601434 -1237.679926
674        gdb_675                     C1C2COCC12       6.05816    4.417570    3.288240   1.5611   52.46 -0.2482  0.0925  0.3407   464.1143  0.122247 -270.422403 -270.417487 -270.416543 -270.450398  19.082 -1331.436046 -1340.794088 -1348.499898 -1240.500579
675        gdb_676                     C1C2OCOC12       6.42281    4.724620    3.442120   1.0590   44.80 -0.2313  0.0896  0.3209   425.5561  0.097684 -306.334850 -306.330075 -306.329131 -306.362777  17.914 -1140.162518 -1147.831305 -1154.351124 -1062.299318
676        gdb_677                     C1CC2OC2C1       5.70900    4.532560    3.231190   1.8302   52.03 -0.2561  0.0972  0.3533   469.3823  0.121940 -270.430832 -270.425853 -270.424909 -270.458919  19.278 -1336.725319 -1346.043828 -1353.749639 -1245.847583
677        gdb_678                     C1OCC2NC12       6.23318    4.541570    3.292140   2.8893   49.31 -0.2391  0.0757  0.3149   447.8562  0.110626 -286.460642 -286.455788 -286.454844 -286.488660  18.366 -1206.827191 -1215.334958 -1222.447773 -1122.283531
678        gdb_679                     C1OCC2OC12       6.30588    4.679920    3.351050   2.2543   45.53 -0.2557  0.0964  0.3521   430.9118  0.097778 -306.344083 -306.339320 -306.338376 -306.372064  17.597 -1145.956308 -1153.632626 -1160.152444 -1068.126995
679        gdb_680                    N=C1OC2CC12       8.93185    3.588470    2.977650   2.6904   47.76 -0.2622  0.0182  0.2804   453.9067  0.085607 -285.255563 -285.250809 -285.249865 -285.283461  17.951 -1078.480893 -1085.274305 -1091.201128 -1007.232894
680        gdb_681                    O=C1CC2CC12       7.92922    3.486350    2.829360   3.2426   50.48 -0.2407 -0.0079  0.2329   478.8605  0.097002 -269.221561 -269.216562 -269.215618 -269.249768  18.866 -1205.748503 -1213.277356 -1219.797175 -1128.317030
681        gdb_682                    O=C1CC2CN12       7.87898    3.802420    3.006350   3.8131   46.41 -0.2500 -0.0123  0.2378   448.6348  0.085415 -285.267165 -285.262300 -285.261356 -285.295230  17.971 -1085.761252 -1092.485011 -1098.411834 -1014.618047
682        gdb_683                    O=C1CC2NC12       8.20591    3.536430    2.860850   3.6910   46.97 -0.2405 -0.0181  0.2224   461.2780  0.085259 -285.253877 -285.248957 -285.248013 -285.282045  18.256 -1077.422913 -1084.112159 -1090.038981 -1006.344341
683        gdb_684                    O=C1CC2OC12       8.31088    3.610270    2.909400   2.7712   43.08 -0.2489 -0.0310  0.2179   444.2643  0.072489 -305.134491 -305.129673 -305.128729 -305.162619  17.466 -1014.778062 -1020.642761 -1025.976587  -950.411954
684        gdb_685                    O=C1CN2CC12       8.52805    3.520520    2.897720   2.1794   47.14 -0.2495 -0.0245  0.2250   458.1637  0.085331 -285.255880 -285.251056 -285.250112 -285.283910  17.900 -1078.679813 -1085.429300 -1091.356123 -1007.514645
685        gdb_686                    O=C1NC2CC12       8.48055    3.582110    2.967810   3.7175   46.67 -0.2475  0.0085  0.2561   453.1664  0.086125 -285.279236 -285.274480 -285.273536 -285.307131  17.968 -1093.335914 -1100.128071 -1106.054894 -1022.086032
686        gdb_687                    O=C1OC2CC12       9.08323    3.621210    3.020050   4.1654   42.62 -0.2803 -0.0009  0.2794   436.8630  0.073601 -305.159206 -305.154609 -305.153665 -305.187032  16.913 -1030.286947 -1036.290325 -1041.624152  -965.731331
687        gdb_688                     CC1CC2CC12       6.26967    3.387810    2.821390   0.2782   59.74 -0.2504  0.0931  0.3435   545.8830  0.143977 -234.470813 -234.465000 -234.464056 -234.499640  22.557 -1498.146990 -1508.719889 -1517.611691 -1394.618672
688        gdb_689                     CC1CC2OC12       6.51241    3.588870    2.966500   1.8181   52.62 -0.2504  0.0893  0.3397   504.2055  0.119783 -270.394309 -270.388733 -270.387789 -270.422993  21.008 -1313.806808 -1322.750694 -1330.456504 -1223.303695
689        gdb_690                     CC1OC2CC12       6.83781    3.521990    3.001100   1.6252   52.69 -0.2317  0.0887  0.3204   503.2217  0.119810 -270.389386 -270.383858 -270.382914 -270.417957  21.073 -1310.717581 -1319.691588 -1327.397398 -1220.143560
690        gdb_691                     OC1CC2CC12       6.44379    3.587240    2.949440   1.4055   52.75 -0.2500  0.0768  0.3269   499.0357  0.120540 -270.396464 -270.390923 -270.389979 -270.425102  21.241 -1315.159090 -1324.124939 -1331.830749 -1224.627112
691        gdb_692                     OC1CC2NC12       6.47529    3.788610    3.090720   2.6703   49.06 -0.2377  0.0756  0.3133   471.5514  0.109636 -286.438448 -286.433283 -286.432339 -286.466745  19.981 -1192.900257 -1201.212868 -1208.325683 -1108.531672
692        gdb_693                     OC1CC2OC12       6.64811    3.825040    3.129550   1.9201   45.31 -0.2521  0.0773  0.3294   456.2711  0.096669 -306.320451 -306.315325 -306.314380 -306.348781  19.349 -1131.127016 -1138.575547 -1145.094738 -1053.516702
693        gdb_694                     OC1CN2CC12       6.88853    3.571390    3.005810   1.7907   49.20 -0.2350  0.0621  0.2971   480.0539  0.108991 -286.432515 -286.427104 -286.426159 -286.461069  20.301 -1189.177246 -1197.335490 -1204.447677 -1104.969930
694        gdb_695                   C1C2C3CC2C13       8.06963    4.055350    4.055350   0.0000   57.31 -0.2893  0.1064  0.3958   432.3178  0.121716 -233.217482 -233.213109 -233.212165 -233.244779  17.897 -1339.522127 -1349.221534 -1356.927344 -1248.404683
695        gdb_696                   C1C2C3CN2C13       8.31313    4.250970    4.222230   1.6815   53.69 -0.2293  0.0946  0.3240   410.3314  0.109902 -249.248680 -249.244386 -249.243442 -249.275913  17.197 -1210.494981 -1219.354781 -1226.467596 -1125.714750
696        gdb_697                   C1C2C3OC2C13       8.56689    4.196700    4.117340   1.8496   49.26 -0.2321  0.0778  0.3099   399.7024  0.097292 -269.129580 -269.125375 -269.124431 -269.156785  16.757 -1148.029598 -1156.056693 -1162.576512 -1069.969361
697        gdb_698                   N1C2C3NC2C13       8.63601    4.174750    4.174360   1.5668   49.54 -0.2251  0.0625  0.2876   396.1319  0.098890 -265.283843 -265.279706 -265.278762 -265.310999  16.494 -1083.955909 -1092.025047 -1098.544866 -1005.504734
698        gdb_699                   N1C2C3OC2C13       8.86630    4.232870    4.199800   1.4437   45.55 -0.2396  0.0534  0.2929   381.9380  0.085719 -285.160699 -285.156611 -285.155667 -285.187831  16.085 -1018.952879 -1026.164213 -1032.091035  -947.224208
699        gdb_700                   O1C2C3OC2C13       9.10592    4.260400    4.260400   0.0000   41.73 -0.2495  0.0447  0.2942   367.7712  0.072528 -305.036659 -305.032628 -305.031683 -305.063763  15.634  -953.387601  -959.746150  -965.079349  -888.378924
700        gdb_701                     C1CC1C2CC2       9.20498    2.242910    2.013310   0.0000   60.97 -0.2473  0.0925  0.3399   665.6195  0.143702 -234.469389 -234.463258 -234.462314 -234.499031  23.140 -1497.253417 -1507.626768 -1516.518571 -1394.236519
701        gdb_702                     C1CC1C1CO1      10.07023    2.282830    2.062990   1.8416   53.86 -0.2596  0.0938  0.3534   624.9793  0.119787 -270.392715 -270.386836 -270.385891 -270.422223  21.360 -1312.806559 -1321.560309 -1329.265492 -1222.820513
702        gdb_703                     C1CC1N2CC2       8.24798    2.661530    2.594890   1.0782   56.86 -0.2188  0.0925  0.3114   568.5492  0.132005 -250.500016 -250.494143 -250.493199 -250.529300  22.080 -1367.867964 -1377.514032 -1385.812838 -1271.003792
703        gdb_704                     C1NC1C1CN1       8.59504    2.645850    2.631130   2.8886   53.03 -0.2328  0.0704  0.3032   550.0663  0.121976 -266.553159 -266.547497 -266.546553 -266.582241  20.774 -1252.611503 -1261.500795 -1269.206606 -1161.997948
704        gdb_705                     C1NC1C1CO1      10.64531    2.297270    2.081540   2.6444   50.31 -0.2493  0.0746  0.3238   605.2204  0.108598 -286.432042 -286.426314 -286.425370 -286.461426  20.405 -1188.880434 -1196.839758 -1203.952573 -1105.193951
705        gdb_706                     C1OC1C1CO1       8.58988    2.857010    2.766390   1.9030   45.96 -0.2647  0.0726  0.3373   507.0283  0.096139 -306.313590 -306.308102 -306.307158 -306.342630  19.299 -1126.821676 -1134.043050 -1140.562868 -1049.656895
706        gdb_707                   C1C2C1C1CC21       7.40640    3.882620    3.778020   0.3390   55.33 -0.2073  0.0868  0.2941   449.4946  0.121076 -233.219124 -233.214384 -233.213440 -233.246700  19.575 -1340.552497 -1350.021608 -1357.727418 -1249.610127
707        gdb_708                   C1C2C1C1NC21       7.55510    4.049590    3.934460   1.6601   52.06 -0.2059  0.0799  0.2857   426.3704  0.109564 -249.259410 -249.254832 -249.253888 -249.286862  18.749 -1217.228153 -1225.909740 -1233.022555 -1132.585347
708        gdb_709                   C1C2C1C1OC21       7.66602    4.162920    4.022960   1.8604   48.16 -0.2318  0.0634  0.2952   409.0780  0.096880 -269.144656 -269.140183 -269.139239 -269.172057  17.954 -1157.489924 -1165.348846 -1171.868665 -1079.552678
709        gdb_710                   C1C2C1N1CC21       7.69936    4.039330    3.919270   1.5349   52.00 -0.2206  0.0711  0.2917   427.1373  0.109407 -249.257629 -249.253018 -249.252074 -249.285119  18.623 -1216.110559 -1224.771439 -1231.884253 -1131.491598
710        gdb_711                   N1C2C1C1NC21       7.83461    4.132880    3.978470   2.8506   48.92 -0.2009  0.0708  0.2717   409.7592  0.097677 -265.289023 -265.284536 -265.283592 -265.316426  18.091 -1087.206406 -1095.055916 -1101.575734 -1008.910225
711        gdb_712                   N1C2C1C1OC21       7.96507    4.253050    4.069140   3.3094   44.98 -0.2233  0.0552  0.2785   392.5089  0.085037 -285.174014 -285.169639 -285.168695 -285.201360  17.268 -1027.308162 -1034.339400 -1040.266222  -955.713777
712        gdb_713                   O1C2C1C1OC21       8.11323    4.369270    4.152080   3.1711   41.15 -0.2560  0.0396  0.2955   376.0072  0.072361 -305.057353 -305.053089 -305.052145 -305.084646  16.443  -966.373273  -972.585612  -977.919438  -901.483194
713        gdb_714                   C1C2C3C1CN23       6.17540    5.442780    4.330780   1.7558   52.12 -0.2359  0.0934  0.3294   400.0483  0.110586 -249.280474 -249.276201 -249.275257 -249.307696  17.203 -1230.446003 -1239.318980 -1246.431794 -1145.658869
714        gdb_715                   C1C2C3CC1C23       5.97304    5.249700    4.165780   0.2808   55.83 -0.2442  0.1074  0.3515   420.7831  0.122208 -233.242250 -233.237852 -233.236908 -233.269547  18.147 -1355.064270 -1364.747989 -1372.453799 -1263.946826
715        gdb_716                   C1C2C3CC1N23       6.30002    5.368870    4.248850   1.6922   52.04 -0.2409  0.0905  0.3314   402.5187  0.110858 -249.292101 -249.287806 -249.286862 -249.319353  17.150 -1237.742050 -1246.601222 -1253.714036 -1152.973741
716        gdb_717                   C1C2C3CN1C23       6.18567    5.559000    4.350230   1.6597   52.16 -0.2238  0.0883  0.3121   397.6097  0.110471 -249.269471 -249.265191 -249.264247 -249.296680  17.297 -1223.541521 -1232.410106 -1239.522920 -1138.746230
717        gdb_718                   C1C2C3OC1C23       6.29327    5.523090    4.391330   1.7566   48.29 -0.2298  0.0840  0.3137   384.9781  0.097855 -269.154939 -269.150758 -269.149814 -269.182103  16.780 -1163.942599 -1171.984754 -1178.504573 -1085.856634
718        gdb_719                 C12C3C1C1C2C31       6.96309    5.385450    5.385240   0.0001   51.49 -0.2242  0.0850  0.3092   362.9129  0.097379 -231.975652 -231.971606 -231.970662 -232.002516  16.700 -1188.114245 -1196.241742 -1202.761561 -1110.096051
719        gdb_720                 C12C3C1N1C2C31       7.20593    5.646020    5.530850   1.9051   47.50 -0.2152  0.0669  0.2821   344.2262  0.085878 -248.018573 -248.014653 -248.013709 -248.045371  15.652 -1066.443388 -1073.760770 -1079.687593  -994.761152
720        gdb_721                       c1ccnnc1       6.27422    5.986760    3.063560   3.9853   48.99 -0.2329 -0.0503  0.1826   412.1508  0.076104 -264.226909 -264.222683 -264.221738 -264.254291  15.478 -1048.571932 -1054.808116 -1060.141315  -983.633535
721        gdb_722                       c1cnnnc1       6.37607    6.291570    3.166770   4.7530   45.02 -0.2556 -0.0696  0.1860   391.8571  0.063368 -280.248350 -280.244113 -280.243169 -280.275768  14.974  -913.422181  -918.762282  -923.503113  -854.883749
722        gdb_723                       c1nncnn1       6.85315    6.343800    3.294320   0.0004   41.23 -0.2475 -0.1121  0.1355   369.6437  0.051463 -296.285473 -296.281268 -296.280324 -296.312924  14.117  -788.113026  -792.584028  -796.731862  -735.972676
723        gdb_724                       c1ncnnn1       6.76114    6.457230    3.302850   2.5272   40.74 -0.2631 -0.1005  0.1627   369.0790  0.051491 -296.296482 -296.292265 -296.291321 -296.323929  14.143  -795.021273  -799.484744  -803.632579  -742.878412
724        gdb_725                       c1cnnnn1       6.64966    6.416920    3.265610   4.3800   41.36 -0.2639 -0.0979  0.1660   372.8252  0.050401 -296.265627 -296.261303 -296.260359 -296.293176  14.620  -775.659482  -780.055810  -784.203645  -723.580628
725        gdb_726                    Cc1ccn[nH]1       9.07138    3.476430    2.553270   2.6766   51.32 -0.2317  0.0260  0.2577   501.8132  0.098760 -265.440660 -265.435164 -265.434220 -265.469825  19.333 -1182.359988 -1189.576341 -1196.096160 -1105.169478
726        gdb_727                       Cc1ccno1       9.28026    3.564360    2.617160   3.1194   48.06 -0.2527 -0.0071  0.2456   483.7794  0.085580 -285.293918 -285.288674 -285.287730 -285.322634  18.293 -1102.549001 -1109.034934 -1114.961756 -1031.814304
727        gdb_728                    Cc1cnn[nH]1       9.49204    3.505300    2.601510   4.8091   47.65 -0.2510  0.0018  0.2527   483.3848  0.086723 -281.476832 -281.471555 -281.470611 -281.505590  18.283 -1056.454072 -1062.918670 -1068.845492  -985.385540
728        gdb_729                       Cc1cnno1       9.75353    3.573690    2.658660   4.0664   44.67 -0.2707 -0.0356  0.2351   466.4947  0.073075 -301.335636 -301.330443 -301.329499 -301.364219  17.830  -980.123250  -985.752006  -991.085832  -915.682468
729        gdb_730                    Cc1c[nH]nc1       9.10398    3.380840    2.503550   2.2444   51.05 -0.2321  0.0280  0.2601   508.6768  0.098771 -265.437885 -265.432390 -265.431446 -265.467001  19.376 -1180.618650 -1187.835631 -1194.355450 -1103.397393
730        gdb_731                    Cc1c[nH]nn1       9.39394    3.546350    2.616170   4.1169   47.56 -0.2499  0.0027  0.2526   482.4411  0.086525 -281.476938 -281.471586 -281.470642 -281.506126  18.403 -1056.520588 -1062.938123 -1068.864945  -985.721885
731        gdb_732                       Cc1cnoc1       9.19620    3.398210    2.520100   3.2522   47.40 -0.2549 -0.0080  0.2470   496.1172  0.085710 -285.288405 -285.283174 -285.282230 -285.317103  18.255 -1099.089544 -1105.583634 -1111.510457 -1028.343551
732        gdb_733                       Cc1conn1       9.36373    3.566330    2.624770   3.6981   44.18 -0.2697 -0.0371  0.2326   471.3661  0.073073 -301.332569 -301.327367 -301.326423 -301.361273  17.814  -978.198680  -983.821788  -989.155614  -913.833827
733        gdb_734                    Cc1[nH]ncn1       9.44739    3.637960    2.670330   3.1055   46.94 -0.2565  0.0110  0.2675   474.9449  0.087311 -281.505078 -281.499734 -281.498790 -281.534576  18.063 -1074.178691 -1080.601246 -1086.528068 -1003.574516
734        gdb_735                       Cc1ncno1       9.67338    3.727950    2.736730   1.8949   43.55 -0.2874 -0.0235  0.2639   457.4821  0.074104 -301.359287 -301.354167 -301.353223 -301.388116  17.122  -994.964465 -1000.639029 -1005.972856  -930.678051
735        gdb_736                    Cc1cc[nH]n1       8.97305    3.516440    2.566590   1.9119   51.26 -0.2393  0.0296  0.2689   500.7111  0.098676 -265.440996 -265.435575 -265.434630 -265.469779  19.456 -1182.570831 -1189.834248 -1196.353439 -1105.140613
736        gdb_737                    Cc1nc[nH]n1       9.32124    3.687800    2.686340   2.3091   47.01 -0.2566  0.0134  0.2700   473.5053  0.087309 -281.504745 -281.499538 -281.498594 -281.533357  18.130 -1073.969731 -1080.478254 -1086.405077 -1002.809583
737        gdb_738                    Cc1cn[nH]n1       9.45338    3.551630    2.623730   0.5006   47.14 -0.2584  0.0012  0.2596   481.1012  0.087282 -281.482952 -281.477670 -281.476726 -281.511891  18.120 -1060.294427 -1066.755887 -1072.682710  -989.339475
738        gdb_739                    Cc1n[nH]nn1       9.77353    3.718340    2.739330   2.0655   43.44 -0.2882 -0.0242  0.2640   456.0168  0.075037 -297.523580 -297.518433 -297.517488 -297.552550  17.141  -937.184691  -942.841685  -948.174884  -872.626566
739        gdb_740                       Cc1ccon1       9.19708    3.522820    2.588130   2.8649   47.54 -0.2618 -0.0052  0.2566   487.3888  0.085647 -285.292217 -285.287050 -285.286106 -285.320703  18.326 -1101.481608 -1108.015859 -1113.942682 -1030.602584
740        gdb_741                       Cc1ncon1       9.57415    3.686050    2.706100   1.0701   43.30 -0.2916 -0.0228  0.2687   460.9254  0.074202 -301.357553 -301.352551 -301.351607 -301.385939  17.130  -993.876365  -999.624975 -1004.958801  -929.311964
741        gdb_742                       Cc1cnon1       9.49364    3.552710    2.627500   3.7027   43.87 -0.3017 -0.0417  0.2600   471.0874  0.073559 -301.316399 -301.311329 -301.310385 -301.344913  17.396  -968.051859  -973.757799  -979.091625  -903.567779
742        gdb_743                       Cc1nnon1       9.72565    3.725810    2.739700   2.7404   40.37 -0.3198 -0.0698  0.2500   446.7216  0.061106 -317.361117 -317.356099 -317.355155 -317.389628  16.782  -847.508635  -852.358025  -857.098855  -789.400047
743        gdb_744                       Cn1cccn1       9.00530    3.729590    2.682280   2.2871   51.67 -0.2378  0.0247  0.2625   484.7442  0.098746 -265.433051 -265.427628 -265.426683 -265.462467  18.727 -1177.585272 -1184.847434 -1191.366625 -1100.552267
744        gdb_745                       Cn1ccnn1       9.46656    3.763030    2.739470   4.4580   47.81 -0.2576  0.0014  0.2591   465.9140  0.086738 -281.469893 -281.464690 -281.463746 -281.498675  17.769 -1052.099787 -1058.610821 -1064.537643  -981.046316
745        gdb_746                       Cn1cncn1       9.51162    3.776550    2.750150   3.1995   47.14 -0.2624  0.0091  0.2716   463.9201  0.087600 -281.495234 -281.490084 -281.489140 -281.523946  17.404 -1068.001493 -1074.545784 -1080.472607  -996.904096
746        gdb_747                       Cn1cnnc1       9.51550    3.653720    2.685140   5.9568   46.86 -0.2491  0.0168  0.2659   471.1624  0.086813 -281.482892 -281.477525 -281.476581 -281.512576  17.816 -1060.256777 -1066.664899 -1072.591721  -989.769318
747        gdb_748                       Cn1cnnn1       9.84085    3.802490    2.791360   5.7041   43.54 -0.2827 -0.0149  0.2678   448.3989  0.074633 -297.510804 -297.505584 -297.504640 -297.540700  16.822  -929.167637  -934.778822  -940.112648  -865.190584
748        gdb_749                       Cn1nccn1       9.28884    3.900830    2.796310   0.4905   47.91 -0.2587 -0.0011  0.2577   460.0451  0.087299 -281.476967 -281.471735 -281.470791 -281.506215  17.470 -1056.538786 -1063.031621 -1068.958444  -985.777733
749        gdb_750                       Cn1ncnn1       9.81413    3.928880    2.856470   2.7916   43.90 -0.2907 -0.0245  0.2662   441.7219  0.075306 -297.516418 -297.511409 -297.510464 -297.545036  16.511  -932.690472  -938.434062  -943.767261  -867.911463
750        gdb_751                       Cn1nnnn1      10.19566    3.958130    2.903820   4.7538   40.22 -0.3198 -0.0474  0.2723   426.1476  0.062337 -313.537245 -313.532152 -313.531208 -313.567192  15.918  -797.155431  -801.957130  -806.697960  -739.587755
751        gdb_752                     N=C1NC=NO1       9.50387    3.977420    2.803950   3.3378   41.36 -0.2313 -0.0026  0.2287   427.0036  0.063044 -317.396153 -317.391436 -317.390492 -317.424066  16.918  -869.494041  -874.532310  -879.273141  -811.010202
752        gdb_753                     N=C1NN=NN1       9.82355    3.909750    2.796680   1.4387   41.35 -0.2243 -0.0198  0.2045   426.0399  0.063337 -313.554802 -313.549799 -313.548855 -313.582997  17.538  -808.172606  -813.030781  -817.771611  -749.505535
753        gdb_754                     N=C1OC=NO1       9.71668    4.116480    2.891500   1.7372   37.52 -0.2634 -0.0221  0.2413   408.4841  0.050594 -337.265273 -337.260902 -337.259958 -337.292965  15.318  -799.636601  -804.003436  -808.151271  -747.751647
754        gdb_755                     N=C1ON=NO1      10.15434    4.124800    2.933270   1.3883   34.59 -0.2947 -0.0759  0.2189   394.0664  0.037566 -353.269456 -353.265112 -353.264168 -353.297148  14.861  -653.657300  -657.151898  -660.706736  -608.149720
755        gdb_756                    c1cn[nH]c1N       9.26884    3.609600    2.610730   3.3850   47.71 -0.2060  0.0380  0.2440   473.2325  0.087866 -281.485530 -281.480242 -281.479298 -281.513921  19.271 -1061.912145 -1068.369841 -1074.296663  -990.613318
756        gdb_757                       c1cnoc1N       9.47028    3.731480    2.682990   3.8286   44.81 -0.2180  0.0127  0.2307   454.2223  0.074800 -301.343578 -301.338618 -301.337674 -301.371585  18.261  -985.106926  -990.881892  -996.215718  -920.304699
757        gdb_758                  c1c([nH]nn1)N       9.71187    3.644880    2.662380   5.3830   44.26 -0.2234  0.0126  0.2360   454.6522  0.075741 -297.520999 -297.515908 -297.514964 -297.549226  18.253  -935.565091  -941.257225  -946.591051  -870.540726
758        gdb_759                     c1c(onn1)N       9.94981    3.719270    2.711960   5.0217   41.95 -0.2338 -0.0171  0.2167   438.4749  0.061867 -317.386479 -317.381399 -317.380455 -317.414547  18.297  -863.423519  -868.234003  -872.974833  -805.036944
759        gdb_760                  c1c(cn[nH]1)N       9.31893    3.505170    2.555410   2.6547   47.66 -0.1956  0.0301  0.2257   479.6864  0.087859 -281.480583 -281.475278 -281.474334 -281.509007  19.370 -1058.807858 -1065.254886 -1071.181708  -987.529739
760        gdb_761                  c1c(nn[nH]1)N       9.64217    3.697190    2.682240   4.0185   44.30 -0.2126  0.0044  0.2170   452.8301  0.075973 -297.523583 -297.518606 -297.517662 -297.551630  18.150  -937.186574  -942.950244  -948.284071  -872.049257
761        gdb_762                     c1c(con1)N       9.42742    3.525720    2.574550   3.9291   44.15 -0.2186 -0.0048  0.2138   467.0228  0.074853 -301.330754 -301.325742 -301.324798 -301.358946  18.119  -977.059751  -982.802086  -988.135912  -912.373613
762        gdb_763                     c1c(nno1)N       9.69666    3.721090    2.697640   4.0976   40.94 -0.2311 -0.0346  0.1965   441.0120  0.062456 -317.377404 -317.372496 -317.371552 -317.405485  17.458  -857.728874  -862.647290  -867.388120  -799.350457
763        gdb_764                  c1nc([nH]n1)N       9.66876    3.808160    2.741840   3.6291   43.39 -0.2268  0.0283  0.2550   445.3236  0.076735 -297.554699 -297.549748 -297.548803 -297.582689  17.921  -956.712144  -962.492129  -967.825328  -891.539059
764        gdb_765                     c1nc(on1)N       9.86886    3.934520    2.817310   3.0643   40.19 -0.2475  0.0015  0.2490   427.0676  0.063595 -317.413890 -317.409159 -317.408214 -317.441698  17.011  -880.624168  -885.653652  -890.393855  -822.074441
765        gdb_766                    c1c[nH]nc1N       9.17106    3.665350    2.628200   1.7832   47.71 -0.2006  0.0347  0.2353   471.2006  0.088014 -281.489179 -281.484030 -281.483086 -281.517285  19.284 -1064.201926 -1070.746845 -1076.673667  -992.724258
766        gdb_767                  c1[nH]nc(n1)N       9.53874    3.869750    2.760250   1.9435   43.50 -0.2143  0.0189  0.2332   443.4355  0.076774 -297.555801 -297.550925 -297.549981 -297.583688  17.915  -957.403659  -963.230708  -968.564534  -892.165941
767        gdb_768                  c1c(n[nH]n1)N       9.67915    3.708090    2.689800   1.5250   43.82 -0.2181  0.0060  0.2241   451.4203  0.076571 -297.530335 -297.525359 -297.524415 -297.558364  18.020  -941.423515  -947.187812  -952.521639  -876.274903
768        gdb_769                  c1(n[nH]nn1)N      10.01649    3.909580    2.818850   2.3205   40.14 -0.2385 -0.0191  0.2194   425.7517  0.064539 -313.573888 -313.569150 -313.568206 -313.601700  16.955  -820.149243  -825.173707  -829.914538  -761.241836
769        gdb_770                       c1conc1N       9.39312    3.678780    2.651770   3.1792   44.10 -0.2328  0.0029  0.2357   457.8147  0.075090 -301.341304 -301.336451 -301.335506 -301.369230  17.997  -983.679971  -989.522080  -994.855279  -918.826916
770        gdb_771                     c1nc(no1)N       9.79231    3.875000    2.782260   1.8006   39.90 -0.2447 -0.0138  0.2309   430.7491  0.063710 -317.409527 -317.404846 -317.403902 -317.437319  16.859  -877.886346  -882.947206  -887.688037  -819.326579
771        gdb_772                     c1c(non1)N       9.71106    3.715230    2.694930   4.3899   40.64 -0.2516 -0.0343  0.2173   441.3213  0.062933 -317.364547 -317.359794 -317.358850 -317.392436  17.141  -849.660991  -854.676671  -859.417501  -791.162092
772        gdb_773                     c1(nnon1)N      10.00708    3.922570    2.823460   3.6429   37.11 -0.2663 -0.0625  0.2038   416.0147  0.050629 -333.411326 -333.406666 -333.405722 -333.439115  16.477  -730.411063  -734.595921  -738.743755  -678.226787
773        gdb_774              c1[nH]c(=O)[nH]n1       9.51486    3.938190    2.785340   2.7251   39.58 -0.2283  0.0138  0.2421   424.7483  0.064276 -317.447668 -317.442980 -317.442036 -317.475538  16.736  -901.820167  -906.876634  -911.617465  -843.309345
774        gdb_775                 c1[nH]c(=O)on1       9.67134    4.039340    2.849300   5.0233   36.38 -0.2655 -0.0128  0.2527   409.3135  0.051290 -337.302324 -337.297902 -337.296958 -337.330027  15.501  -822.886437  -827.221269  -831.369104  -771.008386
775        gdb_776              c1(=O)[nH]nn[nH]1       9.96320    3.975530    2.841650   0.3207   36.40 -0.2610 -0.0285  0.2325   407.6505  0.051932 -333.464063 -333.459537 -333.458592 -333.491833  15.761  -763.504005  -767.772949  -771.920156  -711.307807
776        gdb_777                 c1(=O)[nH]nno1      10.15858    4.074930    2.908310   2.9250   33.27 -0.2987 -0.0590  0.2397   392.3951  0.038735 -353.321142 -353.316780 -353.315835 -353.348826  14.809  -686.090730  -689.574033  -693.128244  -640.578130
777        gdb_778                    c1noc(=O)o1       9.89124    4.179250    2.937920   3.3641   32.83 -0.2998 -0.0327  0.2672   391.4571  0.038724 -357.171724 -357.167571 -357.166627 -357.199275  14.093  -753.204700  -756.819780  -760.374618  -707.968831
778        gdb_779                    c1(=O)onno1      10.34972    4.189950    2.982520   1.0079   30.02 -0.3348 -0.0880  0.2469   377.0208  0.025718 -373.173910 -373.169790 -373.168845 -373.201448  13.622  -605.972264  -608.718871  -611.680085  -567.105611
779        gdb_780                    c1cn[nH]c1O       9.38962    3.686040    2.646940   2.8587   43.41 -0.2185  0.0394  0.2580   453.3207  0.075424 -301.363590 -301.358611 -301.357667 -301.391634  18.193  -997.664636 -1003.427679 -1008.761506  -932.885627
780        gdb_781                  c1c(cn[nH]1)O       9.42952    3.563360    2.586090   0.8594   43.61 -0.2132  0.0237  0.2369   460.0724  0.075398 -301.357437 -301.352423 -301.351479 -301.385553  18.266  -993.803574  -999.544653 -1004.878480  -929.069745
781        gdb_782                  c1c(nn[nH]1)O       9.78282    3.773890    2.723320   2.8417   40.29 -0.2326 -0.0042  0.2284   432.8267  0.063735 -317.402836 -317.398234 -317.397290 -317.430570  16.777  -873.687683  -878.798117  -883.538947  -815.091520
782        gdb_783                  c1nc([nH]n1)O       9.81968    3.893190    2.787890   2.1239   39.16 -0.2453  0.0250  0.2703   425.5430  0.064546 -317.434422 -317.429848 -317.428904 -317.462134  16.463  -893.508183  -898.636186  -903.377017  -834.898214
783        gdb_784                    c1c[nH]nc1O       9.29881    3.739930    2.667200   2.1199   43.57 -0.2207  0.0271  0.2478   451.1913  0.075725 -301.369263 -301.364445 -301.363501 -301.397117  17.982 -1001.224495 -1007.088567 -1012.422393  -936.326259
784        gdb_785                  c1[nH]nc(n1)O       9.69787    3.942390    2.802940   2.8755   39.40 -0.2392  0.0082  0.2475   424.4139  0.064531 -317.433049 -317.428506 -317.427562 -317.460725  16.443  -892.646613  -897.794069  -902.534900  -834.014054
785        gdb_786                  c1c(n[nH]n1)O       9.81669    3.780900    2.729600   1.2703   39.79 -0.2405 -0.0028  0.2377   431.8180  0.064229 -317.408548 -317.403907 -317.402963 -317.436318  16.703  -877.272015  -882.357975  -887.098806  -818.698442
786        gdb_787                  c1(n[nH]nn1)O      10.18544    3.982780    2.863200   0.8171   36.17 -0.2690 -0.0312  0.2378   406.9969  0.052337 -333.449362 -333.444983 -333.444039 -333.476952  15.375  -754.278996  -758.640183  -762.788018  -701.969845
787        gdb_788                       c1conc1O       9.52134    3.753180    2.692020   1.6519   40.10 -0.2581 -0.0063  0.2518   438.1162  0.062841 -321.219665 -321.215152 -321.214207 -321.247368  16.549  -919.621342  -924.788251  -929.528454  -861.365917
788        gdb_789                     c1nc(no1)O       9.95029    3.945790    2.825380   2.7179   35.95 -0.2744 -0.0275  0.2469   412.1914  0.051400 -337.283890 -337.279525 -337.278580 -337.311504  15.356  -811.318936  -815.689536  -819.836743  -759.385036
789        gdb_790                     c1(nnon1)O      10.15061    3.994730    2.866590   2.5588   33.31 -0.3005 -0.0778  0.2227   397.7928  0.038285 -353.283458 -353.279122 -353.278177 -353.311065  14.948  -662.443681  -665.943299  -669.497510  -616.882763
790        gdb_791                    CC#CC(=NO)C       7.73481    1.187570    1.042800   0.9081   69.69 -0.2248 -0.0214  0.2034  1093.1501  0.110277 -324.519277 -324.510558 -324.509614 -324.554872  28.751 -1339.773131 -1346.744756 -1354.449939 -1250.856988
791        gdb_792                    CC(=NO)CC#C       6.12319    1.437440    1.316500   0.4796   62.57 -0.2492  0.0065  0.2556   906.4382  0.110179 -324.506120 -324.497910 -324.496966 -324.539000  28.728 -1331.516995 -1338.808022 -1346.513205 -1240.897165
792        gdb_793                    CC(=NO)CC#N       6.17177    1.448820    1.321440   3.5818   57.70 -0.2661 -0.0126  0.2536   880.8138  0.099907 -340.613712 -340.605857 -340.604913 -340.646583  26.606 -1250.427772 -1257.052384 -1264.164571 -1166.179668
793        gdb_794                    CC(=NO)CC=O       6.11744    1.423680    1.281030   2.0372   58.32 -0.2459 -0.0382  0.2077   906.7981  0.110176 -361.684892 -361.676647 -361.675703 -361.718785  27.474 -1307.022181 -1314.290618 -1321.995801 -1216.781994
794        gdb_795                     CC(=NO)CCO       6.38612    1.210780    1.095170   0.8991   60.51 -0.2419  0.0103  0.2523  1051.1719  0.134383 -362.871515 -362.862829 -362.861885 -362.905081  29.947 -1423.787173 -1432.555984 -1441.447159 -1319.970829
795        gdb_796                     CCCC(=NO)C       6.26830    1.207440    1.092600   0.7013   67.93 -0.2382  0.0178  0.2560  1110.8362  0.157642 -326.951186 -326.942216 -326.941272 -326.984994  31.298 -1610.114675 -1620.483007 -1630.560174 -1493.335251
796        gdb_797                     CC(=NO)COC       4.80700    1.546270    1.414680   0.7169   60.44 -0.2497  0.0055  0.2552   903.0750  0.134033 -362.862736 -362.854073 -362.853129 -362.896300  29.454 -1418.278272 -1427.061515 -1435.952690 -1314.460673
797        gdb_798                 CC(=NO)C(=NO)C       4.37128    1.226300    0.969030   0.0000   71.35 -0.2278 -0.0326  0.1952  1148.5611  0.127289 -416.988831 -416.979509 -416.978565 -417.023066  32.871 -1444.951797 -1453.321512 -1462.212059 -1338.805512
798        gdb_799                  CC(=NO)C(=O)N       4.76954    2.014370    1.428690   3.3526   54.53 -0.2537 -0.0387  0.2150   792.7230  0.100061 -377.773452 -377.765448 -377.764504 -377.805944  27.696 -1213.990207 -1220.520693 -1227.632880 -1129.248254
799        gdb_800                   CC(C)C(=NO)C       3.95026    1.857520    1.431640   0.5991   67.04 -0.2393  0.0188  0.2581   904.2528  0.157266 -326.951067 -326.942156 -326.941212 -326.984134  31.926 -1610.040002 -1620.445356 -1630.522523 -1492.795593
800        gdb_801                   CC(O)C(C)=NO       4.56843    1.619210    1.533830   1.4965   60.35 -0.2437  0.0114  0.2550   867.5699  0.133694 -362.875317 -362.866609 -362.865665 -362.908204  30.765 -1426.172962 -1434.927968 -1443.819143 -1321.930540
801        gdb_802                   CC1CC(C1)=NO       7.59857    1.496450    1.325120   1.0383   65.04 -0.2394  0.0102  0.2496   910.3952  0.135534 -325.729970 -325.722501 -325.721557 -325.761646  27.432 -1471.642264 -1481.175381 -1490.066556 -1366.895952
802        gdb_803                   CN1CC(=NO)C1       8.25733    1.540970    1.358140   0.8960   62.27 -0.2202  0.0053  0.2255   874.4591  0.123935 -341.759398 -341.752112 -341.751167 -341.790591  26.310 -1341.504428 -1350.263199 -1358.560750 -1242.832403
803        gdb_804                   ON=C1CC(O)C1       8.02753    1.509980    1.330810   1.6073   57.90 -0.2421  0.0067  0.2488   858.7692  0.111964 -361.653332 -361.646166 -361.645221 -361.684535  26.231 -1287.217997 -1295.163516 -1302.868071 -1195.289811
804        gdb_805                   C#CC(=NO)C#C       3.81358    2.329510    1.446140   0.4680   62.61 -0.2418 -0.0602  0.1816   762.5217  0.063418 -322.057728 -322.050570 -322.049625 -322.088638  25.689 -1050.832219 -1055.229175 -1060.561746  -985.718120
805        gdb_806                    CCC(=NO)C#C       3.52485    2.148420    1.449610   0.6625   64.81 -0.2383 -0.0310  0.2072   830.6001  0.110998 -324.505365 -324.497426 -324.496481 -324.537589  28.334 -1331.043225 -1338.504307 -1346.208863 -1240.011750
806        gdb_807                    C#CC(=NO)CO       3.61016    2.258740    1.401500   1.7906   57.99 -0.2370 -0.0314  0.2056   796.2944  0.086869 -360.421732 -360.413882 -360.412938 -360.453809  27.341 -1142.229532 -1147.968730 -1154.487921 -1064.220751
807        gdb_808                     CCC(=NO)CC       3.31007    1.923010    1.391900   0.6108   67.10 -0.2392  0.0153  0.2545   933.3907  0.158157 -326.949535 -326.940745 -326.939801 -326.982785  31.175 -1609.078658 -1619.559941 -1629.637108 -1491.949083
808        gdb_809                     CCC(=NO)CO       3.46941    1.977980    1.393000   2.0392   59.69 -0.2503  0.0051  0.2553   881.0455  0.134660 -362.872710 -362.864226 -362.863282 -362.905493  29.764 -1424.537046 -1433.432614 -1442.323789 -1320.229363
809        gdb_810                     CC1CCC1=NO       4.42854    2.041440    1.495620   0.8203   64.68 -0.2400  0.0099  0.2499   827.5468  0.135736 -325.729906 -325.722384 -325.721440 -325.761540  27.399 -1471.602104 -1481.101963 -1489.993138 -1366.829436
810        gdb_811                     CC1NCC1=NO       4.70096    2.018230    1.505990   1.1445   61.33 -0.2291  0.0040  0.2331   807.1883  0.124472 -341.767606 -341.760258 -341.759314 -341.798909  26.634 -1346.655022 -1355.374887 -1363.673066 -1248.052023
811        gdb_812                     CC1OCC1=NO       4.97998    1.982610    1.524830   1.1030   57.57 -0.2477 -0.0022  0.2454   788.5191  0.111826 -361.648305 -361.641082 -361.640138 -361.679561  25.694 -1284.063509 -1291.973260 -1299.678443 -1192.168581
812        gdb_813                     ON=C1CCC1O       4.61505    2.065520    1.518420   0.9638   57.41 -0.2503 -0.0020  0.2483   780.2381  0.111986 -361.652250 -361.644826 -361.643881 -361.684083  26.249 -1286.539032 -1294.322654 -1302.027209 -1195.006177
813        gdb_814                    C1C=CCC1=NO       6.54536    2.016360    1.571100   0.6622   61.44 -0.2347  0.0110  0.2457   750.3356  0.113734 -324.550139 -324.543733 -324.542789 -324.580435  24.048 -1359.139313 -1367.562367 -1375.267550 -1266.898000
814        gdb_815                  C1CC(=NO)C=C1       6.62487    1.972780    1.548980   1.3282   64.84 -0.2178 -0.0249  0.1929   764.0667  0.114241 -324.555069 -324.548544 -324.547600 -324.585842  23.956 -1362.232933 -1370.581312 -1378.286495 -1270.290942
815        gdb_816                  C1C(=NO)C=CN1       7.07707    1.992730    1.575070   2.4693   61.80 -0.1873 -0.0122  0.1751   733.9620  0.103108 -340.601771 -340.595453 -340.594509 -340.631769  23.572 -1242.934687 -1250.523781 -1257.635968 -1156.883750
816        gdb_817                   C1CCC(=NO)C1       5.88512    1.905850    1.518080   0.9192   63.60 -0.2369  0.0136  0.2505   805.7743  0.137803 -325.758431 -325.751655 -325.750711 -325.789148  25.597 -1489.501798 -1499.469779 -1508.360954 -1384.153705
817        gdb_818                     C1COCC1=NO       6.27036    1.960160    1.559440   1.0100   56.58 -0.2485  0.0026  0.2511   756.6641  0.113817 -361.673369 -361.666802 -361.665858 -361.703919  23.976 -1299.791395 -1308.112792 -1315.817975 -1207.453445
818        gdb_819                   CC(=NO)C1CC1       4.96560    1.814170    1.484510   0.6127   64.26 -0.2304  0.0138  0.2442   847.5087  0.135269 -325.728070 -325.720165 -325.719221 -325.760836  28.125 -1470.449997 -1479.709520 -1488.600695 -1366.387670
819        gdb_820                   CC(=NO)C1CN1       4.99843    1.867870    1.511990   1.6908   60.85 -0.2316  0.0017  0.2333   816.0754  0.124288 -341.769746 -341.762070 -341.761126 -341.802021  27.007 -1347.997891 -1356.511933 -1364.810112 -1250.004831
820        gdb_821                   CC(=NO)C1CO1       6.64696    1.618650    1.438040   1.5017   57.93 -0.2458 -0.0027  0.2432   829.7464  0.111634 -361.650084 -361.642701 -361.641757 -361.681597  26.237 -1285.179848 -1292.989197 -1300.694380 -1193.446189
821        gdb_822                   ON=C1CC2CC12       7.38103    1.892930    1.670900   1.2435   61.76 -0.2300  0.0164  0.2464   740.1344  0.113561 -324.502429 -324.496159 -324.495215 -324.532357  23.968 -1329.200859 -1337.709253 -1345.414437 -1236.728623
822        gdb_823                   ON=C1CC2NC12       7.63332    1.898830    1.673760   2.0903   58.33 -0.2319  0.0083  0.2402   722.1190  0.101982 -340.536374 -340.530232 -340.529288 -340.566220  23.232 -1201.897481 -1209.597016 -1216.709203 -1115.751163
823        gdb_824                   ON=C1CC2OC12       7.73000    1.912520    1.684040   1.8161   54.24 -0.2513 -0.0028  0.2485   703.5367  0.089232 -360.418556 -360.412533 -360.411589 -360.448358  22.420 -1140.236564 -1147.122220 -1153.641411 -1060.800199
824        gdb_825                   ON=C1CN2CC12       7.87938    1.896490    1.684180   0.9303   58.41 -0.2324  0.0020  0.2344   719.4536  0.101956 -340.537496 -340.531385 -340.530441 -340.567299  22.984 -1202.601546 -1210.320534 -1217.432721 -1116.428245
825        gdb_826                    C#CC(F)(F)F       5.69142    2.883730    2.883540   2.0892   30.55 -0.3166  0.0022  0.3188   466.6507  0.033373 -414.351653 -414.346269 -414.345325 -414.380670  18.453  -724.693829  -727.537072  -731.091911  -680.947666
826        gdb_827                  C(#N)C(F)(F)F       5.68671    2.947200    2.947050   1.5146   26.67 -0.3831 -0.0244  0.3587   446.1697  0.022798 -430.448052 -430.442982 -430.442038 -430.476876  16.614  -636.580898  -638.731998  -641.693841  -599.091000
827        gdb_828                  C(=O)C(F)(F)F       5.47818    2.982060    2.929520   1.5527   26.44 -0.2957 -0.0714  0.2243   454.0732  0.033264 -451.528971 -451.523486 -451.522541 -451.558621  17.598  -699.286617  -702.065854  -705.620065  -655.681644
828        gdb_829                   C(C(F)(F)F)N       5.28606    2.806890    2.772460   2.7647   32.38 -0.2571  0.0697  0.3268   506.0529  0.070118 -432.852890 -432.846825 -432.845881 -432.882725  20.798  -889.935146  -895.016087  -900.349913  -826.337737
829        gdb_830                   C(C(F)(F)F)O       5.33241    2.851420    2.805450   3.0238   29.26 -0.2955  0.0532  0.3488   487.4189  0.057079 -452.728039 -452.721943 -452.720999 -452.758105  20.137  -823.860959  -828.033894  -832.774724  -767.146068
830        gdb_831                     CCC(F)(F)F       5.21686    2.751510    2.725620   2.0586   35.84 -0.3543  0.0922  0.4465   529.7582  0.080927 -416.814878 -416.808720 -416.807775 -416.844830  21.285 -1014.686446 -1020.598208 -1026.524403  -944.785081
831        gdb_832                 Cc1cc([nH]c1)C       6.81068    1.919420    1.525770   1.7549   68.34 -0.1894  0.0527  0.2421   823.6177  0.137355 -288.690999 -288.683565 -288.682621 -288.722372  26.956 -1583.863464 -1593.419171 -1602.310346 -1479.183040
832        gdb_833                    Cc1cc(oc1)C       7.14925    1.937100    1.553510   0.6525   64.17 -0.2072  0.0287  0.2359   801.4743  0.124978 -308.562031 -308.554959 -308.554015 -308.592994  25.447 -1515.205822 -1524.100134 -1532.398313 -1417.005683
833        gdb_834                 Cc1cc(c[nH]1)N       6.91133    1.957560    1.543510   1.7982   64.62 -0.1686  0.0552  0.2239   789.8474  0.126359 -304.734226 -304.726872 -304.725928 -304.765329  27.008 -1462.384624 -1471.101352 -1479.399531 -1363.912147
834        gdb_835                    Cc1cc(co1)N       7.24104    1.979690    1.573210   1.4862   60.58 -0.1872  0.0328  0.2200   767.2702  0.114169 -324.605613 -324.598744 -324.597800 -324.636154  25.319 -1393.949748 -1402.082264 -1409.787447 -1301.862174
835        gdb_836                 Cc1cc(c[nH]1)O       6.99764    1.967340    1.550440   1.9591   60.27 -0.1793  0.0498  0.2290   767.3120  0.113818 -324.612179 -324.605034 -324.604090 -324.643156  26.021 -1398.069972 -1406.029296 -1413.734479 -1306.255992
836        gdb_837                    Cc1cc(co1)O       7.33510    1.989090    1.580130   2.0700   56.37 -0.1985  0.0258  0.2243   745.1526  0.101451 -344.482088 -344.475321 -344.474377 -344.512690  24.408 -1328.707637 -1336.015607 -1343.127794 -1243.395906
837        gdb_838                 Cc1cc([nH]c1)N       6.96792    1.945930    1.544260   1.4975   64.21 -0.1791  0.0592  0.2383   791.4086  0.126516 -304.735360 -304.728088 -304.727144 -304.766384  26.660 -1463.096219 -1471.864403 -1480.162582 -1364.574169
838        gdb_839                 Cc1cc([nH]c1)O       7.07489    1.966990    1.553880   0.8606   59.72 -0.1782  0.0676  0.2458   766.9122  0.113849 -324.614194 -324.607134 -324.606189 -324.644825  26.021 -1399.334402 -1407.347065 -1415.051620 -1307.303305
839        gdb_840                 Cc1c[nH]c(n1)O       6.86805    2.132250    1.643640   1.8932   55.58 -0.1980  0.0562  0.2542   722.6311  0.103147 -340.686134 -340.679625 -340.678681 -340.716208  24.147 -1295.873228 -1303.342468 -1310.454655 -1209.869982
840        gdb_841                    Cc1cc(oc1)N       7.32966    1.978880    1.576310   1.5216   60.58 -0.1811  0.0450  0.2261   766.5941  0.114088 -324.608363 -324.601467 -324.600523 -324.638872  25.418 -1395.675397 -1403.790971 -1411.496154 -1303.567744
841        gdb_842                    Cc1coc(n1)N       7.12861    2.134490    1.662100   1.5474   56.14 -0.2026  0.0352  0.2377   723.5225  0.103063 -340.678945 -340.672440 -340.671496 -340.708998  24.035 -1291.362066 -1298.833816 -1305.946003 -1205.345643
842        gdb_843                    Cc1coc(n1)O       7.28598    2.142140    1.672580   2.5185   51.67 -0.2205  0.0268  0.2473   703.0693  0.090583 -360.553317 -360.547070 -360.546126 -360.583218  22.747 -1224.800304 -1231.545398 -1238.064589 -1145.426063
843        gdb_844                 Cc1c[nH]c(n1)C       6.63097    2.063530    1.605150   3.2012   64.01 -0.2060  0.0397  0.2457   780.0730  0.125973 -304.755780 -304.748592 -304.747648 -304.787046  25.660 -1475.909953 -1484.730847 -1493.029026 -1377.539760
844        gdb_845                    Cc1coc(n1)C       6.96415    2.077490    1.632560   1.0064   59.82 -0.2274  0.0140  0.2414   759.2008  0.113597 -324.627681 -324.620808 -324.619864 -324.658563  24.251 -1407.797616 -1415.927623 -1423.632806 -1315.924024
845        gdb_846                    Cc1nc(co1)N       7.04294    2.135980    1.658900   1.2965   56.39 -0.1971  0.0174  0.2145   724.1518  0.102800 -340.674744 -340.668051 -340.667106 -340.705321  24.134 -1288.725901 -1296.079679 -1303.191238 -1203.038292
846        gdb_847                 Cc1[nH]cc(n1)O       6.79394    2.134790    1.641010   2.9490   56.23 -0.1921  0.0343  0.2263   722.6235  0.102940 -340.683837 -340.677145 -340.676201 -340.714865  24.217 -1294.431840 -1301.786246 -1308.898433 -1209.027238
847        gdb_848                    Cc1nc(co1)O       7.13045    2.152890    1.670800   1.1474   52.27 -0.2136  0.0085  0.2221   701.6757  0.090513 -360.554015 -360.547651 -360.546706 -360.584384  22.795 -1225.238305 -1231.909981 -1238.428545 -1146.157739
848        gdb_849                 c1c(c[nH]c1N)N       7.07262    1.984700    1.562560   1.9695   60.50 -0.1637  0.0612  0.2250   757.9357  0.115518 -320.778636 -320.771439 -320.770495 -320.809420  26.699 -1341.648127 -1349.574194 -1357.279377 -1249.352849
849        gdb_850                    c1c(coc1N)N       7.42232    2.023840    1.596680   2.4064   56.90 -0.1699  0.0513  0.2213   732.6467  0.103242 -340.652252 -340.645531 -340.644587 -340.682369  25.359 -1274.611969 -1281.948176 -1289.060363 -1188.635705
850        gdb_851                 c1c(c[nH]c1N)O       7.16586    1.992770    1.569230   2.2284   56.13 -0.1740  0.0553  0.2293   735.8980  0.102905 -340.656580 -340.649529 -340.648585 -340.687437  25.730 -1277.327827 -1284.456957 -1291.569144 -1191.815921
851        gdb_852                    c1c(coc1N)O       7.51740    2.034180    1.603880   2.7516   52.68 -0.1779  0.0453  0.2232   710.6391  0.090519 -360.528914 -360.522283 -360.521339 -360.559077  24.468 -1209.487202 -1215.991333 -1222.510524 -1130.277368
852        gdb_853                 c1c(c[nH]c1O)N       7.17716    2.007120    1.572270   1.1622   55.95 -0.1633  0.0709  0.2342   733.6699  0.102791 -340.657508 -340.650470 -340.649526 -340.687921  26.127 -1277.910156 -1285.047443 -1292.159630 -1192.119635
853        gdb_854               c1c(nc([nH]1)O)N       6.94800    2.190230    1.668740   1.7543   51.90 -0.1739  0.0622  0.2361   688.6177  0.092224 -356.732791 -356.726366 -356.725421 -356.762581  24.196 -1176.546745 -1183.179515 -1189.698078 -1096.742660
854        gdb_855                  c1c(nc(o1)O)N       7.36810    2.205980    1.700800   2.3447   48.16 -0.1950  0.0349  0.2299   668.3308  0.079813 -376.600944 -376.594888 -376.593944 -376.630450  22.672 -1106.082504 -1112.058272 -1117.984467 -1032.837771
855        gdb_856                  c1c(nc(o1)N)N       7.20274    2.197110    1.689350   2.1678   52.57 -0.1820  0.0417  0.2236   688.8067  0.092273 -356.726146 -356.719817 -356.718873 -356.755820  23.972 -1172.376947 -1179.069958 -1185.589149 -1092.500072
856        gdb_857               c1c(nc([nH]1)N)O       6.92112    2.188250    1.667980   3.1172   52.28 -0.1786  0.0495  0.2281   688.7054  0.092282 -356.732185 -356.725790 -356.724846 -356.761938  24.096 -1176.166474 -1182.818069 -1189.337260 -1096.339172
857        gdb_858                  c1c(nc(o1)N)O       7.29061    2.215790    1.701810   2.3094   48.44 -0.1945  0.0344  0.2288   666.4198  0.079960 -376.605641 -376.599630 -376.598686 -376.635072  22.685 -1109.029914 -1115.033920 -1120.960115 -1035.738117
858        gdb_859                 c1c(c[nH]c1O)O       7.26724    2.017380    1.579040   2.0191   51.69 -0.1714  0.0648  0.2362   711.4937  0.090094 -360.535142 -360.528204 -360.527260 -360.565607  25.256 -1213.395328 -1219.706814 -1226.226005 -1134.375002
859        gdb_860               c1c(nc([nH]1)O)O       7.03262    2.208980    1.680980   1.7847   47.72 -0.1866  0.0565  0.2431   666.0864  0.079974 -376.613178 -376.607110 -376.606166 -376.642645  22.913 -1113.759449 -1119.727687 -1125.653882 -1040.490243
860        gdb_861                 Cc1ccc([nH]1)C       6.31859    2.014060    1.556850   1.8965   68.88 -0.1849  0.0493  0.2342   810.2976  0.137479 -288.692943 -288.685603 -288.684659 -288.724105  26.775 -1585.083341 -1594.698034 -1603.589209 -1480.270513
861        gdb_862                    Cc1ccc(o1)C       6.18675    2.129510    1.616040   0.1269   64.89 -0.2015  0.0273  0.2289   776.8712  0.124938 -308.565933 -308.558908 -308.557964 -308.596797  25.372 -1517.654362 -1526.578167 -1534.876346 -1419.392100
862        gdb_863                 Cc1ccc([nH]1)N       6.44142    2.043160    1.576010   1.4242   64.74 -0.1766  0.0551  0.2317   779.2426  0.126563 -304.737186 -304.729942 -304.728998 -304.768244  26.483 -1464.242051 -1473.027804 -1481.325983 -1365.741336
863        gdb_864                    Cc1ccc(o1)N       6.30608    2.177880    1.638640   1.3555   61.51 -0.1764  0.0421  0.2186   744.0315  0.114106 -324.611571 -324.604717 -324.603773 -324.642046  25.240 -1397.688446 -1405.830376 -1413.535559 -1305.559457
864        gdb_865                 Cc1ccc([nH]1)O       6.51354    2.069910    1.586270   0.8444   60.40 -0.1738  0.0626  0.2364   755.0624  0.113974 -324.615795 -324.608802 -324.607858 -324.646355  25.805 -1400.339044 -1408.393750 -1416.098933 -1308.263394
865        gdb_866                    Cc1cnc(o1)C       6.63363    2.147200    1.655560   1.7659   60.38 -0.2243  0.0129  0.2372   750.3418  0.113720 -324.629068 -324.622246 -324.621302 -324.659799  24.109 -1408.667971 -1416.829981 -1424.535164 -1316.699625
866        gdb_867                    Cc1cnc(o1)N       6.80587    2.199760    1.682650   1.9777   56.83 -0.1993  0.0322  0.2315   716.5148  0.103202 -340.679724 -340.673242 -340.672298 -340.709771  23.815 -1291.850896 -1299.337078 -1306.449265 -1205.830707
867        gdb_868                 Cc1cnc([nH]1)O       7.08496    2.094050    1.632770   2.3274   55.95 -0.1961  0.0513  0.2474   726.3185  0.103349 -340.685408 -340.678933 -340.677989 -340.715468  23.910 -1295.417657 -1302.908232 -1310.020419 -1209.405626
868        gdb_869                    Cc1cnc(o1)O       6.96249    2.211420    1.696080   0.7781   52.25 -0.2163  0.0262  0.2425   695.4339  0.091041 -360.557411 -360.551281 -360.550336 -360.587232  22.317 -1227.369326 -1234.187839 -1240.706402 -1147.944884
869        gdb_870                    Cc1ncc(o1)N       6.75591    2.198420    1.679800   2.5916   57.19 -0.1960  0.0257  0.2217   717.3895  0.102764 -340.673967 -340.667285 -340.666341 -340.704398  24.011 -1288.238326 -1295.599007 -1302.711194 -1202.459101
870        gdb_871                 Cc1[nH]c(cn1)O       6.97950    2.094620    1.627470   2.6666   56.19 -0.1933  0.0472  0.2404   727.3056  0.102709 -340.676441 -340.669701 -340.668757 -340.706920  24.382 -1289.790784 -1297.115069 -1304.227256 -1204.041679
871        gdb_872                 c1cc([nH]c1N)N       6.57421    2.070190    1.594730   0.3173   60.48 -0.1710  0.0618  0.2327   748.8092  0.115679 -320.781098 -320.773963 -320.773018 -320.812029  26.191 -1343.193055 -1351.158026 -1358.862582 -1250.990020
872        gdb_873                    c1cc(oc1N)N       6.45502    2.196380    1.656760   2.0265   57.35 -0.1783  0.0406  0.2189   715.1720  0.103132 -340.656176 -340.649457 -340.648513 -340.686492  24.934 -1277.074314 -1284.411777 -1291.523964 -1191.222925
873        gdb_874                 c1cc([nH]c1N)O       6.63826    2.093210    1.604990   0.3430   55.88 -0.1749  0.0646  0.2395   725.6234  0.102908 -340.659620 -340.652573 -340.651629 -340.691370  25.469 -1279.235455 -1286.367095 -1293.479282 -1194.283914
874        gdb_875                    c1cc(oc1N)O       6.52191    2.211180    1.666140   2.0293   52.69 -0.1916  0.0354  0.2270   693.7941  0.090593 -360.534222 -360.527751 -360.526806 -360.564276  23.908 -1212.818020 -1219.422552 -1225.941115 -1133.539788
875        gdb_876                  c1c(oc(n1)N)N       6.98062    2.218420    1.701720   2.9043   52.81 -0.2014  0.0306  0.2320   687.7705  0.092201 -356.724041 -356.717710 -356.716766 -356.753876  23.545 -1171.056041 -1177.747797 -1184.266988 -1091.280194
876        gdb_877               c1c([nH]c(n1)O)N       7.22586    2.122850    1.653020   1.9578   51.70 -0.1914  0.0550  0.2464   696.1402  0.092363 -356.728690 -356.722257 -356.721312 -356.758866  23.632 -1173.973330 -1180.601080 -1187.119644 -1094.411464
877        gdb_878                  c1c(oc(n1)O)N       7.15097    2.228900    1.715040   1.1577   48.35 -0.2191  0.0241  0.2432   666.9129  0.080017 -376.602183 -376.596199 -376.595255 -376.631802  22.048 -1106.859988 -1112.880936 -1118.807131 -1033.686163
878        gdb_879                 c1cc([nH]c1O)O       6.70299    2.129000    1.615790   0.4363   51.65 -0.1637  0.0726  0.2363   700.6426  0.090230 -360.536972 -360.530160 -360.529215 -360.567257  25.030 -1214.543670 -1220.934221 -1227.452785 -1135.410392
879        gdb_880               c1c([nH]c(n1)O)O       7.27394    2.159110    1.664920   1.5885   47.59 -0.1858  0.0621  0.2479   671.6545  0.079713 -376.605347 -376.599148 -376.598203 -376.635026  22.992 -1108.845426 -1114.731460 -1120.657028 -1035.709252
880        gdb_881                  CC1=CNC(=N)O1       6.68080    2.224390    1.686270   3.5255   57.83 -0.1875  0.0349  0.2224   712.3352  0.102241 -340.667287 -340.660561 -340.659617 -340.697882  24.249 -1284.046566 -1291.379637 -1298.491824 -1198.370253
881        gdb_882             Cc1c[nH]c(=O)[nH]1       6.87267    2.127290    1.641070   3.9950   56.15 -0.1889  0.0448  0.2337   721.2931  0.103178 -340.702898 -340.696288 -340.695344 -340.733110  24.236 -1306.392789 -1313.798651 -1320.910838 -1220.476140
882        gdb_883                Cc1c[nH]c(=O)o1       6.80041    2.233830    1.699250   4.7534   52.51 -0.2119  0.0277  0.2397   692.3648  0.090742 -360.576433 -360.570160 -360.569216 -360.606411  22.713 -1239.305802 -1246.034581 -1252.553772 -1159.979879
883        gdb_884                  CC1=COC(=N)N1       7.01377    2.147670    1.661230   3.7223   57.33 -0.1893  0.0350  0.2243   720.4400  0.102362 -340.665581 -340.658927 -340.657983 -340.695967  24.234 -1282.976036 -1290.354287 -1297.466474 -1197.168573
884        gdb_885                  CC1=COC(=N)O1       6.92502    2.255580    1.719630   3.9101   53.41 -0.2175  0.0207  0.2382   691.3594  0.090314 -360.537947 -360.531853 -360.530908 -360.567770  22.302 -1215.155491 -1221.996594 -1228.515157 -1135.732304
885        gdb_886                Cc1coc(=O)[nH]1       7.11928    2.153930    1.670860   5.1359   52.05 -0.2139  0.0278  0.2418   700.8791  0.090834 -360.574465 -360.568217 -360.567273 -360.604415  22.670 -1238.070864 -1244.815331 -1251.334522 -1158.727371
886        gdb_887                   Cc1coc(=O)o1       7.03954    2.262090    1.730430   4.8929   48.41 -0.2414  0.0124  0.2538   672.3819  0.078484 -380.446861 -380.440987 -380.440042 -380.476551  21.041 -1170.269144 -1176.359747 -1182.285314 -1097.500063
887        gdb_888                  NC1=CNC(=N)O1       6.75419    2.286070    1.714680   4.0951   53.96 -0.1760  0.0503  0.2263   679.0822  0.091449 -356.710498 -356.704045 -356.703101 -356.740474  24.017 -1162.557686 -1169.172886 -1175.692077 -1082.870318
888        gdb_889           c1c([nH]c(=O)[nH]1)N       6.98295    2.171010    1.664360   4.7064   52.31 -0.1795  0.0543  0.2338   689.3551  0.092148 -356.745773 -356.739247 -356.738303 -356.775816  24.112 -1184.693066 -1191.262458 -1197.781649 -1105.047742
889        gdb_890              c1c(oc(=O)[nH]1)N       6.90575    2.293290    1.725650   5.1829   48.82 -0.1911  0.0466  0.2378   659.6148  0.079520 -376.620836 -376.614507 -376.613563 -376.650860  22.864 -1118.564913 -1124.369371 -1130.295566 -1045.645230
890        gdb_891                  NC1=COC(=N)O1       7.09891    2.277190    1.740280   3.0803   49.51 -0.2198  0.0181  0.2379   662.8337  0.079235 -376.582598 -376.576571 -376.575627 -376.612425  22.003 -1094.570224 -1100.564190 -1106.490385 -1021.526921
891        gdb_892              c1c([nH]c(=O)o1)N       7.22458    2.204370    1.696800   5.6891   48.40 -0.2028  0.0398  0.2427   668.2968  0.079953 -376.617653 -376.611591 -376.610647 -376.647296  22.423 -1116.567552 -1122.539555 -1128.465750 -1043.408788
892        gdb_893                 c1c(oc(=O)o1)N       7.14769    2.327870    1.760120   5.5589   44.88 -0.2178  0.0334  0.2512   639.0680  0.067459 -396.491525 -396.485743 -396.484799 -396.521021  21.033 -1049.692035 -1054.951188 -1060.284387  -983.178591
893        gdb_894                  OC1=CNC(=N)O1       6.84057    2.299470    1.724280   2.3767   49.46 -0.1858  0.0486  0.2344   658.0445  0.078652 -376.587741 -376.581360 -376.580416 -376.617825  23.144 -1097.797503 -1103.569330 -1109.495525 -1024.915470
894        gdb_895           c1c([nH]c(=O)[nH]1)O       7.05598    2.196250    1.674910   4.6832   47.88 -0.1833  0.0512  0.2345   666.7767  0.079218 -376.622507 -376.615970 -376.615026 -376.652743  23.522 -1119.613480 -1125.287417 -1131.213612 -1046.826829
895        gdb_896              c1c(oc(=O)[nH]1)O       6.97580    2.310120    1.735410   3.1140   44.36 -0.2031  0.0458  0.2489   638.5325  0.066802 -396.498209 -396.491977 -396.491032 -396.528328  21.918 -1053.886305 -1058.863079 -1064.195651  -987.763799
896        gdb_897                  OC1=COC(=N)N1       7.18299    2.222980    1.697610   4.0805   49.23 -0.1871  0.0426  0.2297   665.4617  0.078724 -376.585000 -376.578618 -376.577674 -376.615192  23.206 -1096.077500 -1101.848701 -1107.774896 -1023.263239
897        gdb_898                  OC1=COC(=N)O1       7.08554    2.342570    1.760520   2.3081   45.36 -0.2123  0.0416  0.2538   636.5841  0.066442 -396.458774 -396.452748 -396.451803 -396.488863  21.359 -1029.140488 -1034.246529 -1039.579100  -962.999157
898        gdb_899                 c1c(oc(=O)o1)O       7.22498    2.344980    1.770370   3.6671   40.61 -0.2319  0.0286  0.2605   618.2559  0.054586 -416.367317 -416.361520 -416.360576 -416.397228  20.117  -984.021336  -988.382523  -993.122726  -924.505872
899        gdb_900                    Cc1ccn(c1)C       6.69620    1.991880    1.565750   1.8384   68.21 -0.1961  0.0494  0.2455   805.9643  0.137493 -288.680991 -288.673660 -288.672716 -288.712459  26.255 -1577.583354 -1587.203694 -1596.094869 -1472.962543
900        gdb_901                    Cn1ccc(c1)N       6.88602    2.022820    1.582890   1.8575   64.76 -0.1719  0.0525  0.2244   773.1130  0.126581 -304.724431 -304.717240 -304.716296 -304.755642  26.188 -1456.238173 -1465.057185 -1473.355364 -1357.833467
901        gdb_902                    Cn1ccc(c1)O       6.96625    2.036510    1.591880   1.7744   60.31 -0.1841  0.0475  0.2317   750.6495  0.114013 -324.602433 -324.595443 -324.594499 -324.633577  25.235 -1391.954269 -1400.010857 -1407.716040 -1300.245084
902        gdb_903                    Cc1cn(cn1)C       7.22374    2.014910    1.607110   3.5741   63.83 -0.2122  0.0367  0.2490   777.9635  0.126260 -304.743934 -304.736809 -304.735865 -304.775338  24.914 -1468.476482 -1477.336909 -1485.635088 -1370.192884
903        gdb_904                    Cn1cc(nc1)N       7.48187    2.050240    1.629250   3.1927   60.50 -0.1822  0.0386  0.2207   744.0910  0.115616 -320.791360 -320.784536 -320.783592 -320.821974  24.717 -1349.632552 -1357.792679 -1365.497862 -1257.230597
904        gdb_905                    Cn1cc(nc1)O       7.60574    2.066800    1.642020   3.0931   56.09 -0.1973  0.0318  0.2290   720.9454  0.103405 -340.672417 -340.665966 -340.665022 -340.702690  23.400 -1287.265688 -1294.771323 -1301.883510 -1201.387316
905        gdb_906                   N=C1C=COC=N1       5.98810    2.835970    1.924520   3.2038   55.61 -0.2413 -0.0317  0.2096   604.8294  0.081241 -339.459869 -339.454631 -339.453687 -339.488948  19.406 -1154.232524 -1160.722223 -1166.648418 -1080.975869
906        gdb_907                   N=C1N=CNC=N1       5.94332    2.964300    1.977830   6.8848   55.72 -0.2328 -0.0391  0.1937   593.0185  0.081923 -335.643923 -335.638467 -335.637523 -335.673680  19.719 -1108.852956 -1115.205230 -1121.131425 -1035.661561
907        gdb_908                   N=C1N=COC=N1       6.14680    2.967630    2.001380   4.1255   51.09 -0.2655 -0.0496  0.2159   575.5169  0.069314 -355.514134 -355.508965 -355.508021 -355.543475  18.417 -1039.680129 -1045.323945 -1050.657144  -972.965255
908        gdb_909                  c1c[nH]ccc1=O       5.72339    2.703350    1.836100   6.5185   58.94 -0.2147 -0.0104  0.2043   636.0533  0.093386 -323.433262 -323.427849 -323.426905 -323.462306  20.814 -1286.140564 -1293.409628 -1299.928819 -1206.484571
909        gdb_910                  c1c[nH]cnc1=O       5.86771    2.839380    1.913460   7.3926   54.43 -0.2323 -0.0284  0.2039   604.9605  0.081579 -339.489014 -339.483703 -339.482759 -339.518156  19.720 -1172.521274 -1178.965164 -1184.891359 -1099.304152
910        gdb_911                     c1coccc1=O       5.89605    2.712730    1.857920   3.7714   54.33 -0.2372 -0.0374  0.1998   617.7884  0.080615 -343.296547 -343.291344 -343.290400 -343.325521  19.508 -1212.621609 -1219.133898 -1225.060093 -1139.659255
911        gdb_912                     c1cocnc1=O       6.05207    2.845200    1.935350   4.7817   49.87 -0.2557 -0.0481  0.2076   587.4329  0.068731 -359.354596 -359.349462 -359.348518 -359.383694  18.555 -1100.443708 -1106.110114 -1111.443313 -1033.936539
912        gdb_913                   c1nc(=O)nco1       6.21503    2.981170    2.014750   5.2453   45.42 -0.2737 -0.0602  0.2136   558.3529  0.056738 -375.410333 -375.405204 -375.404260 -375.440082  17.612  -986.815006  -991.595369  -996.335572  -927.093719
913        gdb_914                   N=C1NC=NC=N1       6.10992    2.932750    1.981590   2.5204   55.13 -0.2379 -0.0605  0.1774   590.8998  0.082644 -335.656557 -335.651353 -335.650409 -335.685593  19.148 -1116.780905 -1123.291311 -1129.217506 -1043.137076
914        gdb_915                   N=C1OC=CC=C1       5.64138    2.864330    1.899760   3.2154   61.04 -0.2142 -0.0473  0.1670   626.3181  0.092406 -323.407987 -323.402581 -323.401637 -323.437096  20.680 -1270.280274 -1277.553731 -1284.072922 -1190.665070
915        gdb_916                   N=C1OC=CC=N1       5.80101    2.988400    1.972340   4.7952   56.62 -0.2368 -0.0690  0.1678   597.0822  0.080364 -339.455981 -339.450620 -339.449675 -339.485369  19.747 -1151.792770 -1158.205284 -1164.130851 -1078.730014
916        gdb_917                   N=C1OC=CN=C1       5.76839    2.945660    1.949920   2.6467   57.00 -0.2342 -0.0702  0.1640   600.6297  0.080481 -339.450073 -339.444769 -339.443825 -339.479190  19.720 -1148.085446 -1154.533729 -1160.459924 -1074.852636
917        gdb_918                   N=C1OC=NC=C1       5.96876    2.878560    1.941990   1.2327   56.03 -0.2407 -0.0592  0.1815   601.5686  0.080879 -339.465889 -339.460617 -339.459673 -339.494940  19.562 -1158.010129 -1164.478491 -1170.404686 -1084.735903
918        gdb_919                   N=C1OC=NC=N1       6.13696    3.009660    2.019340   3.1519   51.37 -0.2666 -0.0812  0.1854   572.3677  0.068918 -355.516778 -355.511553 -355.510609 -355.546060  18.636 -1041.339263 -1046.947938 -1052.281137  -974.587365
919        gdb_920                c1cc[nH]c(=O)c1       5.67614    2.788310    1.869800   4.0148   59.34 -0.2165 -0.0382  0.1783   629.1283  0.093535 -323.448965 -323.443695 -323.442751 -323.477888  20.367 -1295.994338 -1303.353136 -1309.872327 -1216.262417
920        gdb_921                c1c[nH]c(=O)nc1       5.85008    2.920130    1.947840   5.7625   54.88 -0.2398 -0.0592  0.1806   598.3612  0.081719 -339.498757 -339.493580 -339.492636 -339.527754  19.314 -1178.635094 -1185.163071 -1191.089266 -1105.326983
921        gdb_922                c1cncc(=O)[nH]1       5.82073    2.863120    1.919130   3.9263   55.68 -0.2327 -0.0614  0.1713   603.4675  0.081570 -339.489875 -339.484713 -339.483769 -339.518760  19.446 -1173.061560 -1179.598948 -1185.525143 -1099.683167
922        gdb_923                  c1cnc[nH]c1=O       6.00403    2.804330    1.911510   2.1772   54.42 -0.2462 -0.0495  0.1966   604.0391  0.082053 -339.504090 -339.498970 -339.498026 -339.532954  19.155 -1181.981600 -1188.545344 -1194.471539 -1108.590030
923        gdb_924                c1[nH]c(=O)ncn1       6.18662    2.942480    1.994060   4.2703   49.71 -0.2704 -0.0708  0.1996   573.4433  0.070235 -355.556836 -355.551792 -355.550848 -355.585782  18.158 -1066.476018 -1072.198273 -1077.531472  -999.513278
924        gdb_925                   c1ccoc(=O)c1       5.72140    2.874500    1.913260   4.4021   55.47 -0.2389 -0.0600  0.1788   608.2681  0.080268 -343.312201 -343.306972 -343.306028 -343.341190  19.650 -1222.444635 -1228.940608 -1234.866803 -1149.491694
925        gdb_926                   c1cnc(=O)oc1       5.88606    3.004050    1.988950   5.4728   51.09 -0.2659 -0.0815  0.1844   579.0954  0.068208 -359.361259 -359.356051 -359.355107 -359.390504  18.790 -1104.624800 -1110.244771 -1115.577970 -1038.209875
926        gdb_927                   c1coc(=O)cn1       5.85939    2.955460    1.964550   3.0076   51.72 -0.2579 -0.0857  0.1722   582.7982  0.068294 -359.351415 -359.346295 -359.345351 -359.380383  18.710 -1098.447602 -1104.122793 -1109.455992 -1031.858857
927        gdb_928                     c1cncoc1=O       6.04840    2.890530    1.955840   2.3383   50.57 -0.2693 -0.0727  0.1966   583.7262  0.068690 -359.369049 -359.363934 -359.362990 -359.398000  18.589 -1109.513096 -1115.191425 -1120.524624 -1042.913683
928        gdb_929                   c1ncoc(=O)n1       6.22215    3.027680    2.036650   3.3389   45.97 -0.2954 -0.0947  0.2008   554.5818  0.056720 -375.420808 -375.415714 -375.414770 -375.449982  17.728  -993.388163  -998.190489 -1002.930692  -933.306058
929        gdb_930                      Cc1ccccc1       5.55639    2.519080    1.752110   0.3250   69.91 -0.2361  0.0045  0.2407   716.7466  0.127387 -271.458576 -271.452298 -271.451354 -271.490149  23.310 -1586.962731 -1596.355913 -1604.654092 -1489.401397
930        gdb_931                      Cc1ccncc1       5.88686    2.526530    1.787420   2.5781   65.39 -0.2489 -0.0177  0.2312   691.3554  0.115921 -287.507193 -287.501083 -287.500139 -287.538062  22.167 -1468.866165 -1477.475588 -1485.180771 -1377.240438
931        gdb_932                      Cc1cccnc1       5.72119    2.583500    1.799640   2.3440   65.60 -0.2480 -0.0209  0.2272   688.9823  0.115957 -287.506415 -287.500353 -287.499409 -287.536739  22.184 -1468.377963 -1477.017507 -1484.722690 -1376.410244
932        gdb_933                      Cc1cnccn1       5.89436    2.695700    1.871120   0.5825   61.88 -0.2438 -0.0469  0.1969   657.0932  0.103975 -303.553222 -303.547289 -303.546344 -303.583364  21.298 -1349.145605 -1356.976917 -1364.088477 -1263.441053
933        gdb_934                      Cc1cncnc1       5.91694    2.641680    1.847280   2.6780   60.88 -0.2478 -0.0379  0.2099   662.2680  0.104175 -303.556846 -303.550797 -303.549852 -303.588065  21.246 -1351.419698 -1359.178219 -1366.289778 -1266.390973
934        gdb_935                      Cc1ccccn1       5.72552    2.633600    1.824160   1.7418   65.77 -0.2473 -0.0197  0.2276   683.4613  0.115841 -287.508781 -287.502724 -287.501780 -287.539114  22.248 -1469.862649 -1478.505330 -1486.210513 -1377.900577
935        gdb_936                      Cc1ncccn1       5.90331    2.752590    1.899230   1.5650   61.20 -0.2443 -0.0361  0.2082   651.2143  0.103946 -303.560907 -303.554892 -303.553948 -303.591796  21.333 -1353.968012 -1361.747868 -1368.860055 -1268.732209
936        gdb_937                      Cc1cnccn1       5.89436    2.695700    1.871120   0.5825   61.88 -0.2438 -0.0469  0.1969   657.0932  0.103975 -303.553222 -303.547289 -303.546344 -303.583364  21.298 -1349.145605 -1356.976917 -1364.088477 -1263.441053
937        gdb_938                      Cc1ccncn1       6.06085    2.648180    1.864110   2.4107   60.93 -0.2484 -0.0362  0.2122   657.9913  0.104172 -303.560350 -303.554385 -303.553441 -303.590692  21.248 -1353.618489 -1361.429721 -1368.541908 -1268.039439
938        gdb_939                      Cc1ncncn1       6.24710    2.771530    1.942820   0.7915   56.17 -0.2666 -0.0481  0.2184   626.0342  0.092318 -319.615129 -319.609177 -319.608233 -319.646346  20.349 -1239.388633 -1246.318843 -1252.838034 -1160.736028
939        gdb_940                    c1ccc(cc1)N       5.63915    2.597260    1.781230   1.6318   67.30 -0.1991  0.0086  0.2077   683.6836  0.116849 -287.509315 -287.503525 -287.502581 -287.538453  23.173 -1470.197739 -1479.007965 -1486.713148 -1377.485794
940        gdb_941                    c1cc(cnc1)N       5.80863    2.666740    1.830680   3.1429   63.26 -0.2124 -0.0137  0.1987   656.1003  0.105287 -303.556664 -303.551010 -303.550066 -303.585747  22.057 -1351.305491 -1359.311878 -1366.424065 -1264.936407
941        gdb_942                    c1cnc(cn1)N       5.97861    2.803870    1.911070   2.0240   59.71 -0.2239 -0.0358  0.1881   622.8270  0.093523 -319.610683 -319.605193 -319.604249 -319.639659  21.085 -1236.598728 -1243.818847 -1250.338038 -1156.539875
942        gdb_943                    c1c(cncn1)N       6.01047    2.730550    1.880510   3.7857   58.89 -0.2275 -0.0332  0.1943   629.4268  0.093496 -319.606765 -319.601195 -319.600251 -319.635829  21.137 -1234.140148 -1241.310066 -1247.829257 -1154.136516
943        gdb_944                    c1ccnc(c1)N       5.80255    2.736050    1.861940   1.8847   63.35 -0.2112 -0.0104  0.2008   649.0553  0.105483 -303.566436 -303.560858 -303.559914 -303.595433  21.975 -1357.437509 -1365.491587 -1372.603774 -1271.014459
944        gdb_945                    c1cnc(nc1)N       5.96876    2.885740    1.946650   0.6185   58.83 -0.2261 -0.0272  0.1989   615.2639  0.093849 -319.624414 -319.618911 -319.617967 -319.653407  21.040 -1245.215054 -1252.427015 -1258.946206 -1165.166869
945        gdb_946                    c1cnc(cn1)N       5.97845    2.803970    1.911100   2.0249   59.71 -0.2239 -0.0357  0.1881   622.8200  0.093523 -319.610687 -319.605198 -319.604254 -319.639661  21.081 -1236.601238 -1243.821984 -1250.341175 -1156.541130
946        gdb_947                      c1cncnc1N       6.14402    2.759950    1.905950   3.6179   58.46 -0.2369 -0.0189  0.2180   622.7457  0.093894 -319.621560 -319.616041 -319.615097 -319.650559  21.044 -1243.424144 -1250.626065 -1257.145256 -1163.379723
947        gdb_948                    c1ncnc(n1)N       6.31354    2.916430    1.994920   2.6127   53.66 -0.2547 -0.0356  0.2191   589.2643  0.081891 -335.683118 -335.677266 -335.676322 -335.713378  20.266 -1133.448171 -1139.551951 -1145.478146 -1060.572414
948        gdb_949                    c1ccc(cc1)O       5.67429    2.625130    1.794790   1.2550   62.42 -0.2191  0.0010  0.2201   662.6765  0.104479 -307.387663 -307.382167 -307.381222 -307.416622  21.832 -1406.130952 -1414.237114 -1421.348673 -1320.044248
949        gdb_950                      c1cnccc1O       6.01624    2.638010    1.833880   2.6912   58.03 -0.2510 -0.0094  0.2417   636.9469  0.093196 -323.437779 -323.432484 -323.431540 -323.466639  20.501 -1288.975022 -1296.318132 -1302.837323 -1209.203568
950        gdb_951                    c1cc(cnc1)O       5.84547    2.694840    1.844500   3.3459   58.48 -0.2336 -0.0218  0.2118   635.5898  0.092899 -323.433551 -323.428186 -323.427242 -323.462458  20.718 -1286.321914 -1293.621099 -1300.140290 -1206.579953
951        gdb_952                    c1cnc(cn1)O       6.03060    2.839940    1.930720   1.3923   54.78 -0.2486 -0.0474  0.2013   601.9397  0.081528 -339.491316 -339.486232 -339.485288 -339.520060  19.287 -1173.965800 -1180.552134 -1186.478329 -1100.498929
952        gdb_953                    c1c(cncn1)O       6.04892    2.759680    1.895090   2.7383   54.08 -0.2509 -0.0425  0.2084   609.0979  0.081173 -339.482903 -339.477651 -339.476706 -339.511770  19.707 -1168.686567 -1175.167480 -1181.093047 -1095.296879
953        gdb_954                    c1ccnc(c1)O       5.84962    2.773440    1.881420   1.0777   58.38 -0.2342 -0.0209  0.2133   627.5405  0.093502 -323.448833 -323.443647 -323.442703 -323.477610  20.211 -1295.911507 -1303.323015 -1309.842206 -1216.087969
954        gdb_955                    c1cnc(nc1)O       6.04127    2.912040    1.964910   2.4022   53.76 -0.2562 -0.0416  0.2146   595.6777  0.081975 -339.501361 -339.496327 -339.495383 -339.530088  19.027 -1180.269128 -1186.886838 -1192.813033 -1106.791589
955        gdb_956                    c1cnc(cn1)O       6.03060    2.839940    1.930720   1.3923   54.78 -0.2486 -0.0474  0.2013   601.9397  0.081528 -339.491316 -339.486232 -339.485288 -339.520060  19.287 -1173.965800 -1180.552134 -1186.478329 -1100.498929
956        gdb_957                      c1cncnc1O       6.19703    2.793800    1.925660   1.3708   53.65 -0.2607 -0.0323  0.2284   601.9424  0.082009 -339.501781 -339.496730 -339.495786 -339.530512  19.055 -1180.532682 -1187.139724 -1193.065919 -1107.057653
957        gdb_958                    c1ncnc(n1)O       6.39619    2.938950    2.013690   1.4464   48.86 -0.2773 -0.0535  0.2238   570.3717  0.070515 -355.557059 -355.552144 -355.551200 -355.585750  17.897 -1066.615953 -1072.419156 -1077.752355  -999.493198
958        gdb_959                   Cc1cc[nH]c1C       3.52096    3.197790    1.711410   1.7538   67.73 -0.1892  0.0522  0.2415   743.0400  0.137298 -288.690060 -288.682557 -288.681613 -288.722085  26.923 -1583.274233 -1592.786642 -1601.677817 -1479.002945
959        gdb_960                      Cc1ccoc1C       3.54573    3.277910    1.740060   0.7256   63.61 -0.2067  0.0281  0.2348   722.7251  0.125018 -308.561061 -308.553987 -308.553043 -308.592172  25.395 -1514.597138 -1523.490196 -1531.788375 -1416.489871
960        gdb_961                 Cc1c(nc[nH]1)C       3.51132    3.363380    1.755330   3.4972   63.54 -0.2061  0.0383  0.2443   716.3821  0.126183 -304.752598 -304.745444 -304.744500 -304.783881  25.475 -1473.913219 -1482.755449 -1491.053628 -1375.553694
961        gdb_962                    Cc1c(ocn1)C       3.51438    3.463110    1.782890   1.8213   59.48 -0.2264  0.0118  0.2382   697.1342  0.113770 -324.624987 -324.618145 -324.617201 -324.655847  24.096 -1406.107107 -1414.256566 -1421.961749 -1314.219709
962        gdb_963                 Cc1c(cc[nH]1)N       3.64667    3.227570    1.739510   1.4211   64.04 -0.1744  0.0523  0.2267   713.5505  0.126463 -304.733360 -304.726010 -304.725066 -304.764728  26.720 -1461.841201 -1470.560439 -1478.858618 -1363.535014
963        gdb_964                    Cc1c(cco1)N       3.59036    3.370980    1.762280   1.5904   60.29 -0.1862  0.0313  0.2175   694.6533  0.114142 -324.604397 -324.597486 -324.596542 -324.635134  25.193 -1393.186697 -1401.292858 -1408.998041 -1301.222115
964        gdb_965                    Cc1c(nco1)N       3.60275    3.529390    1.807430   1.8190   56.25 -0.1969  0.0129  0.2099   669.2522  0.102952 -340.671493 -340.664765 -340.663821 -340.702175  23.878 -1286.685869 -1294.017684 -1301.129871 -1201.064149
965        gdb_966                   Cc1cc[nH]c1N       3.62755    3.219410    1.739800   1.0524   63.33 -0.1911  0.0569  0.2480   714.7866  0.126567 -304.735224 -304.727928 -304.726984 -304.766610  26.480 -1463.010878 -1471.764001 -1480.062180 -1364.715986
966        gdb_967                      Cc1ccoc1N       3.69883    3.299970    1.767500   1.5911   60.16 -0.1802  0.0407  0.2209   693.8386  0.114020 -324.606601 -324.599633 -324.598689 -324.637445  25.302 -1394.569727 -1402.640120 -1410.345303 -1302.672288
967        gdb_968                    Cc1c(ocn1)N       3.63168    3.483740    1.815450   2.2985   55.55 -0.2294  0.0104  0.2398   669.1394  0.102795 -340.670034 -340.663334 -340.662390 -340.700658  23.806 -1285.770334 -1293.119719 -1300.231906 -1200.112218
968        gdb_969                 Cc1c(cc[nH]1)O       3.68209    3.271410    1.751240   1.4469   60.22 -0.1779  0.0499  0.2278   693.7740  0.113648 -324.612512 -324.605191 -324.604247 -324.644231  26.031 -1398.278932 -1406.127815 -1413.832998 -1306.930565
969        gdb_970                    Cc1c(cco1)O       3.65621    3.389680    1.778450   1.5353   56.40 -0.1959  0.0248  0.2208   674.4643  0.101384 -344.481904 -344.475038 -344.474094 -344.512774  24.393 -1328.592175 -1335.838022 -1342.950209 -1243.448617
970        gdb_971                 Cc1c(nc[nH]1)O       3.69328    3.435060    1.799750   2.7987   56.22 -0.1912  0.0328  0.2240   667.3045  0.103236 -340.681309 -340.674722 -340.673778 -340.711601  24.024 -1292.845498 -1300.265791 -1307.377978 -1206.979049
971        gdb_972                    Cc1c(nco1)O       3.67496    3.549820    1.826230   0.4735   52.43 -0.2113  0.0055  0.2168   648.8899  0.090710 -360.551444 -360.545112 -360.544168 -360.581576  22.645 -1223.624980 -1230.316736 -1236.835927 -1144.395693
972        gdb_973                   Cc1cc[nH]c1O       3.70058    3.252900    1.749990   0.8011   59.47 -0.1768  0.0585  0.2353   694.6721  0.113634 -324.613156 -324.605898 -324.604954 -324.644885  25.999 -1398.683048 -1406.571464 -1414.276647 -1307.340955
973        gdb_974                 Cc1c([nH]cn1)O       3.65083    3.449630    1.793430   2.6012   55.60 -0.1940  0.0466  0.2407   668.6975  0.102517 -340.673964 -340.667071 -340.666127 -340.704955  24.472 -1288.236444 -1295.464720 -1302.576907 -1202.808624
974        gdb_975                    c1coc(c1N)N       3.75065    3.376720    1.798930   1.0632   56.37 -0.1862  0.0306  0.2168   665.0627  0.103780 -340.652012 -340.645558 -340.644614 -340.681880  24.536 -1274.461366 -1281.965119 -1289.077306 -1188.328854
975        gdb_976                  c1nc(c(o1)N)N       3.76313    3.546530    1.848470   1.5706   52.49 -0.1975  0.0211  0.2186   638.8503  0.092357 -356.716094 -356.709739 -356.708794 -356.746043  23.293 -1166.069227 -1172.745923 -1179.264486 -1086.364916
976        gdb_977                 c1c[nH]c(c1O)N       3.72774    3.331620    1.775790   0.5059   55.70 -0.1802  0.0547  0.2349   667.2553  0.103194 -340.656656 -340.649710 -340.648766 -340.687313  25.446 -1277.375518 -1284.570536 -1291.682723 -1191.738110
977        gdb_978                    c1coc(c1O)N       3.80501    3.402310    1.809370   0.8686   52.74 -0.1809  0.0344  0.2153   645.8036  0.090579 -360.525610 -360.519011 -360.518067 -360.555895  24.081 -1207.413912 -1213.938123 -1220.457314 -1128.280635
978        gdb_979               c1[nH]c(c(n1)O)N       3.70737    3.525730    1.824660   1.8025   51.68 -0.1938  0.0369  0.2308   640.9807  0.092530 -356.725069 -356.718674 -356.717730 -356.755109  23.537 -1171.701120 -1178.352715 -1184.871906 -1092.053913
979        gdb_980                  c1nc(c(o1)N)O       3.71229    3.652560    1.856600   0.9287   48.31 -0.2056  0.0090  0.2146   621.2675  0.079623 -376.594067 -376.587743 -376.586799 -376.624388  22.479 -1101.767125 -1107.574720 -1113.500915 -1029.033811
980        gdb_981                 c1c[nH]c(c1N)O       3.93123    3.242010    1.793610   0.4919   55.52 -0.1754  0.0638  0.2392   662.2233  0.103906 -340.658990 -340.652523 -340.651579 -340.688806  24.818 -1278.840124 -1286.335719 -1293.447906 -1192.674981
981        gdb_982               c1[nH]c(c(n1)N)O       3.85467    3.452600    1.838930   1.4602   51.67 -0.1938  0.0447  0.2385   636.6865  0.092694 -356.722498 -356.716277 -356.715333 -356.752206  23.334 -1170.087794 -1176.848576 -1183.367767 -1090.232254
982        gdb_983                    c1coc(c1N)O       3.79505    3.410670    1.810110   0.5369   52.28 -0.1856  0.0309  0.2165   646.3254  0.090801 -360.526636 -360.520161 -360.519217 -360.556668  23.893 -1208.057736 -1214.659759 -1221.178950 -1128.765699
983        gdb_984                 c1c[nH]c(c1O)O       3.87258    3.320760    1.794730   1.2175   51.73 -0.1747  0.0573  0.2320   645.3143  0.090592 -360.533083 -360.526491 -360.525547 -360.563056  24.676 -1212.103287 -1218.631891 -1225.151082 -1132.774227
984        gdb_985               c1[nH]c(c(n1)O)O       3.74627    3.599200    1.835630   1.6377   48.07 -0.1804  0.0395  0.2198   620.4427  0.079300 -376.599676 -376.593189 -376.592245 -376.629756  23.364 -1105.286822 -1110.992134 -1116.918329 -1032.402280
985        gdb_986                   Cc1c[nH]cc1C       3.63958    3.079520    1.703210   1.5530   67.02 -0.1946  0.0566  0.2512   744.2742  0.137461 -288.688929 -288.681580 -288.680636 -288.720008  26.981 -1582.564520 -1592.173566 -1601.064741 -1477.699609
986        gdb_987                   Cc1c[nH]cc1N       3.75676    3.123720    1.728320   1.7114   63.55 -0.1733  0.0597  0.2329   715.2060  0.126502 -304.732336 -304.725068 -304.724124 -304.763129  26.984 -1461.198632 -1469.969325 -1478.267504 -1362.531627
987        gdb_988                   Cc1c[nH]cc1O       3.79082    3.152010    1.739650   1.7284   59.45 -0.1843  0.0539  0.2382   695.8608  0.113814 -324.610229 -324.603060 -324.602116 -324.641094  26.093 -1396.846329 -1404.790593 -1412.495776 -1304.962069
988        gdb_989                      Cc1cocc1C       3.65038    3.110500    1.715070   1.0697   62.57 -0.2131  0.0299  0.2430   727.9662  0.125199 -308.557865 -308.550869 -308.549925 -308.588663  25.392 -1512.591619 -1521.533622 -1529.831801 -1414.287942
989        gdb_990                      Cc1cocc1N       3.78434    3.150780    1.742200   1.8042   59.23 -0.1927  0.0345  0.2272   698.3486  0.114432 -324.601619 -324.594822 -324.593877 -324.632012  25.208 -1391.443477 -1399.621174 -1407.325729 -1299.263032
990        gdb_991               c1c(c(c[nH]1)N)N       3.92426    3.150250    1.759050   1.2377   59.91 -0.1708  0.0640  0.2348   684.8792  0.115587 -320.776316 -320.769025 -320.768081 -320.807481  26.767 -1340.192307 -1348.059387 -1355.764570 -1248.136109
991        gdb_992               c1c(c(c[nH]1)O)N       4.02740    3.141610    1.781630   3.1268   55.54 -0.1829  0.0472  0.2300   664.0796  0.103814 -340.655117 -340.648528 -340.647584 -340.685190  24.948 -1276.409782 -1283.828821 -1290.941008 -1190.405908
992        gdb_993                  c1c(c(co1)N)N       3.96980    3.173870    1.774950   1.5036   55.75 -0.1911  0.0401  0.2312   667.5396  0.103842 -340.645995 -340.639435 -340.638490 -340.676096  24.742 -1270.685645 -1278.122881 -1285.234441 -1184.699341
993        gdb_994               c1c(c(c[nH]1)O)O       3.99575    3.219910    1.783130   2.9398   51.69 -0.1861  0.0534  0.2395   646.5172  0.090062 -360.531175 -360.524066 -360.523122 -360.562402  25.271 -1210.906000 -1217.110181 -1223.629372 -1132.363836
994        gdb_995                      Cc1cccn1C       3.88827    3.170340    1.785370   2.0775   67.42 -0.1910  0.0511  0.2421   718.2272  0.137574 -288.682324 -288.675088 -288.674144 -288.713769  26.091 -1578.419823 -1588.099777 -1596.990952 -1473.784580
995        gdb_996                      Cn1cccc1N       3.96414    3.232380    1.813300   1.7250   63.78 -0.1817  0.0545  0.2363   691.1415  0.126890 -304.727460 -304.720443 -304.719499 -304.758236  25.772 -1458.138898 -1467.067096 -1475.365275 -1359.461225
996        gdb_997                      Cn1cccc1O       4.06611    3.264670    1.831920   1.1867   59.45 -0.1787  0.0612  0.2400   669.7830  0.114073 -324.606050 -324.599064 -324.598120 -324.637077  25.178 -1394.223969 -1402.283067 -1409.988250 -1302.441365
997        gdb_998                      Cc1nccn1C       3.87635    3.329070    1.832230   3.7673   62.88 -0.2105  0.0365  0.2471   691.9459  0.126291 -304.744503 -304.737403 -304.736458 -304.776340  24.819 -1468.833534 -1477.709649 -1486.007200 -1370.821648
998        gdb_999                      Cn1ccnc1O       4.05002    3.446850    1.884260   2.4520   55.05 -0.2013  0.0473  0.2485   643.5085  0.103382 -340.675814 -340.669226 -340.668282 -340.707078  23.333 -1289.397336 -1296.817002 -1303.929189 -1204.140825
999       gdb_1000                      Cc1cncn1C       3.92760    3.219070    1.809170   4.0475   62.88 -0.2110  0.0372  0.2483   697.1187  0.126618 -304.742823 -304.735902 -304.734958 -304.773620  24.648 -1467.779319 -1476.767758 -1485.065937 -1369.114824
1000      gdb_1001                      Cn1cncc1O       4.14183    3.300900    1.858380   3.2284   55.16 -0.1984  0.0470  0.2454   648.2207  0.103022 -340.664901 -340.658180 -340.657236 -340.695735  23.654 -1282.549330 -1289.885538 -1296.997725 -1197.022991
1001      gdb_1002                  Cn1cc[nH]c1=O       4.12084    3.399070    1.884900   3.4953   55.38 -0.1908  0.0385  0.2293   642.7623  0.103394 -340.693392 -340.686888 -340.685944 -340.723690  23.477 -1300.427689 -1307.900066 -1315.012253 -1214.565005
1002      gdb_1003                    CN1C=COC1=N       4.11426    3.433580    1.894090   3.1150   56.61 -0.1889  0.0283  0.2172   643.3484  0.102517 -340.654874 -340.648235 -340.647291 -340.686744  23.322 -1276.257297 -1283.644961 -1290.757148 -1191.381057
1003      gdb_1004                     Cn1ccoc1=O       4.18683    3.455160    1.915990   4.5793   51.50 -0.2148  0.0208  0.2355   624.5552  0.091043 -360.564233 -360.558066 -360.557121 -360.594356  21.876 -1231.650192 -1238.445487 -1244.964051 -1152.415258
1004      gdb_1005                  C#Cc1ccc[nH]1       9.01478    1.965430    1.613630   1.6894   67.41 -0.2014  0.0006  0.2020   717.6309  0.091500 -286.248451 -286.242460 -286.241516 -286.277934  22.900 -1306.845851 -1313.752842 -1320.272033 -1227.721359
1005      gdb_1006                     C#Cc1ccco1       9.28384    2.007620    1.650670   0.9458   63.52 -0.2176 -0.0207  0.1969   695.0087  0.078838 -306.113519 -306.107793 -306.106849 -306.142861  21.464 -1234.445745 -1240.630474 -1246.556669 -1161.970338
1006      gdb_1007                  C#Cc1cnc[nH]1       9.56141    1.968980    1.632750   3.1560   62.39 -0.2202 -0.0122  0.2080   695.7367  0.080209 -302.306196 -302.300429 -302.299484 -302.335569  21.461 -1194.477187 -1200.635560 -1206.561128 -1121.661042
1007      gdb_1008                     C#Cc1cnco1       9.85901    2.010370    1.669860   1.2645   58.60 -0.2380 -0.0350  0.2030   673.5790  0.067576 -322.172641 -322.167108 -322.166164 -322.201892  20.117 -1122.941161 -1128.357818 -1133.691017 -1056.786024
1008      gdb_1009                  C#Cc1[nH]ccn1       9.37045    2.033980    1.671220   3.6066   62.77 -0.2204 -0.0156  0.2049   686.5481  0.080084 -302.303890 -302.298152 -302.297208 -302.333219  21.450 -1193.030151 -1199.206722 -1205.132917 -1120.186396
1009      gdb_1010                     C#Cc1ncco1       9.64623    2.078770    1.710220   1.4875   58.76 -0.2403 -0.0390  0.2013   664.2358  0.067428 -322.169697 -322.164180 -322.163236 -322.198917  20.134 -1121.093774 -1126.520472 -1131.853671 -1054.919185
1010      gdb_1011                c1cc([nH]c1)C#N       8.97887    1.992060    1.630350   4.4099   60.82 -0.2336 -0.0234  0.2101   691.8345  0.081553 -302.353948 -302.348406 -302.347462 -302.383224  20.457 -1224.441996 -1230.741559 -1236.667754 -1151.564984
1011      gdb_1012                   c1cc(oc1)C#N       9.26235    2.033460    1.667400   4.7027   56.92 -0.2523 -0.0466  0.2057   670.0093  0.068754 -322.216227 -322.210914 -322.209970 -322.245374  19.154 -1150.291768 -1155.846478 -1161.179677 -1084.071371
1012      gdb_1013                c1c([nH]cn1)C#N       9.51816    1.995470    1.649630   3.5836   56.07 -0.2551 -0.0376  0.2175   670.2864  0.070143 -318.409788 -318.404445 -318.403501 -318.438964  19.114 -1110.877928 -1116.413185 -1121.746384 -1044.315538
1013      gdb_1014                   c1c(ocn1)C#N       9.83231    2.035840    1.686620   2.7733   52.24 -0.2763 -0.0623  0.2140   648.9718  0.057354 -338.273162 -338.268017 -338.267072 -338.302227  17.914 -1037.414822 -1042.185772 -1046.925348  -977.520343
1014      gdb_1015                c1cnc([nH]1)C#N       9.33930    2.061410    1.688680   5.4748   56.52 -0.2529 -0.0417  0.2111   661.5936  0.069910 -318.406529 -318.401195 -318.400251 -318.435662  19.197 -1108.832876 -1114.373780 -1119.706979 -1042.243503
1015      gdb_1016                   c1coc(n1)C#N       9.63697    2.104710    1.727440   4.7347   52.55 -0.2753 -0.0673  0.2080   640.2059  0.057098 -338.268974 -338.263825 -338.262881 -338.298006  18.031 -1034.786814 -1039.555255 -1044.295458  -974.871627
1016      gdb_1017                  C#Cc1cc[nH]c1       9.08760    1.915290    1.581890   2.8340   65.16 -0.2054  0.0167  0.2222   727.2033  0.091471 -286.246880 -286.240878 -286.239934 -286.276357  23.043 -1305.860034 -1312.760123 -1319.279314 -1226.731777
1017      gdb_1018                  C#Cc1c[nH]cn1       9.45643    1.980070    1.637250   4.1333   61.03 -0.2181  0.0050  0.2231   696.2961  0.080033 -302.303791 -302.298031 -302.297086 -302.333127  21.600 -1192.968028 -1199.130793 -1205.056361 -1120.128665
1018      gdb_1019                     C#Cc1ccoc1       9.38813    1.917520    1.592300   0.4381   60.39 -0.2252 -0.0079  0.2173   710.3239  0.078918 -306.112153 -306.106413 -306.105469 -306.141522  21.562 -1233.588568 -1239.764511 -1245.690706 -1161.130103
1019      gdb_1020                     C#Cc1cocn1       9.77100    1.980320    1.646600   1.6111   56.32 -0.2394 -0.0210  0.2184   680.2020  0.067486 -322.170570 -322.165034 -322.164090 -322.199819  20.240 -1121.641590 -1127.056365 -1132.389564 -1055.485198
1020      gdb_1021                  c1c[nH]cc1C#N       9.05071    1.942030    1.598940   6.3590   58.94 -0.2362 -0.0066  0.2296   700.6498  0.081599 -302.355005 -302.349469 -302.348525 -302.384265  20.530 -1225.105273 -1231.408601 -1237.334796 -1152.218221
1021      gdb_1022                c1c(nc[nH]1)C#N       9.42679    2.006930    1.654660   7.3289   54.88 -0.2538 -0.0199  0.2339   670.6291  0.070003 -318.409670 -318.404343 -318.403399 -318.438795  19.222 -1110.803882 -1116.349179 -1121.682378 -1044.209489
1022      gdb_1023                     c1cocc1C#N       9.34682    1.943930    1.609240   3.9819   54.46 -0.2568 -0.0328  0.2240   684.2208  0.068859 -322.217569 -322.212244 -322.211300 -322.246743  19.235 -1151.133885 -1156.681065 -1162.014264 -1084.930431
1023      gdb_1024                   c1c(nco1)C#N       9.73534    2.006800    1.663830   4.6457   50.44 -0.2774 -0.0473  0.2302   654.9897  0.057283 -338.273553 -338.268409 -338.267465 -338.302609  18.024 -1037.660178 -1042.431756 -1047.171959  -977.760051
1024      gdb_1025                c1cc([nH]c1)C=O       8.01267    2.007750    1.605470   4.3627   61.64 -0.2294 -0.0431  0.1863   709.7198  0.092096 -323.428670 -323.422913 -323.421969 -323.458213  21.157 -1283.259043 -1290.312244 -1296.831435 -1203.916177
1025      gdb_1026                   c1cc(oc1)C=O       8.19008    2.096920    1.669480   4.0399   57.19 -0.2490 -0.0596  0.1894   679.6311  0.079467 -343.292778 -343.287243 -343.286298 -343.322250  19.823 -1210.256528 -1216.560483 -1222.486051 -1137.606674
1026      gdb_1027                c1c([nH]cn1)C=O       8.37541    2.018200    1.626310   4.5223   56.20 -0.2497 -0.0566  0.1930   687.6518  0.080641 -339.483894 -339.478286 -339.477342 -339.513413  19.894 -1169.308428 -1175.565948 -1181.492143 -1096.327876
1027      gdb_1028                   c1c(ocn1)C=O       8.66141    2.094920    1.686910   1.8419   51.99 -0.2678 -0.0741  0.1937   658.7293  0.068100 -359.350089 -359.344702 -359.343758 -359.379518  18.595 -1097.615525 -1103.123171 -1108.456370 -1031.316062
1028      gdb_1029                c1cnc([nH]1)C=O       8.35462    2.066830    1.656930   5.8712   57.43 -0.2477 -0.0592  0.1885   681.5642  0.080405 -339.479764 -339.474190 -339.473246 -339.509221  19.949 -1166.716816 -1172.995671 -1178.921866 -1093.697359
1029      gdb_1030                   c1coc(n1)C=O       8.58513    2.105930    1.691100   4.3222   52.75 -0.2688 -0.0791  0.1897   660.3451  0.067721 -359.345792 -359.340374 -359.339429 -359.375205  18.814 -1094.919119 -1100.407313 -1105.739884 -1028.609615
1030      gdb_1031                  c1c[nH]cc1C=O       7.99151    1.986030    1.590710   4.6613   58.98 -0.2273 -0.0298  0.1975   713.4916  0.092211 -323.427722 -323.421948 -323.421004 -323.457314  21.210 -1282.664164 -1289.706698 -1296.225889 -1203.352046
1031      gdb_1032                c1c(nc[nH]1)C=O       8.39202    2.032730    1.636360   6.8913   55.26 -0.2422 -0.0372  0.2050   686.5487  0.080548 -339.481708 -339.476121 -339.475177 -339.511215  19.978 -1167.936694 -1174.207391 -1180.133586 -1094.948612
1032      gdb_1033                     c1cocc1C=O       8.20067    1.989370    1.600990   3.0141   54.04 -0.2469 -0.0513  0.1956   697.2754  0.079382 -343.290242 -343.284619 -343.283675 -343.319839  20.026 -1208.665165 -1214.913900 -1220.840095 -1136.093749
1033      gdb_1034                   c1c(nco1)C=O       8.63380    2.033840    1.646080   4.2594   50.43 -0.2599 -0.0583  0.2016   670.2078  0.067869 -359.346839 -359.341418 -359.340474 -359.376316  18.797 -1095.576121 -1101.062432 -1106.395631 -1029.306778
1034      gdb_1035                   c1ccn(c1)C=O       8.02784    2.141450    1.690500   2.3278   58.85 -0.2311 -0.0376  0.1934   681.5415  0.092027 -323.431776 -323.426165 -323.425221 -323.461175  20.718 -1285.208085 -1292.352903 -1298.872094 -1205.774859
1035      gdb_1036                   c1cn(cn1)C=O       8.34961    2.159520    1.715760   2.9341   53.77 -0.2518 -0.0549  0.1969   659.4371  0.080507 -339.486095 -339.480600 -339.479656 -339.515490  19.540 -1170.689576 -1177.018004 -1182.944199 -1097.631213
1036      gdb_1037                  CN=c1[nH]cco1       7.59148    2.144900    1.689990   3.1203   57.57 -0.1875  0.0308  0.2183   711.5285  0.101895 -340.648620 -340.641626 -340.640682 -340.680619  23.906 -1272.332856 -1279.497754 -1286.609941 -1187.537565
1037      gdb_1038                     CN=c1occo1       7.79662    2.160800    1.709770   3.0669   53.52 -0.2156  0.0162  0.2318   695.4697  0.090007 -360.518768 -360.512366 -360.511421 -360.549979  22.015 -1203.120496 -1209.768326 -1216.286890 -1124.568292
1038      gdb_1039                   CCc1ccc[nH]1       6.59188    1.868010    1.604060   1.8514   67.23 -0.1938  0.0483  0.2422   804.5223  0.138636 -288.685117 -288.678228 -288.677284 -288.716282  25.594 -1580.172456 -1590.070155 -1598.961330 -1475.361510
1039      gdb_1040                      CCc1ccco1       6.74576    1.939380    1.648800   0.4655   63.28 -0.2123  0.0232  0.2355   775.2868  0.126129 -308.555641 -308.549040 -308.548096 -308.586483  24.157 -1511.196039 -1520.385909 -1528.684088 -1412.919972
1040      gdb_1041                      CCc1cnco1       7.07354    1.938360    1.664510   2.0970   58.91 -0.2358  0.0065  0.2423   754.0224  0.114920 -324.616343 -324.609931 -324.608986 -324.647060  22.821 -1400.682919 -1409.102207 -1416.806763 -1308.705788
1041      gdb_1042                   CCc1[nH]ccn1       6.73652    1.926800    1.676190   3.4175   62.81 -0.2142  0.0354  0.2496   770.3793  0.127282 -304.746925 -304.740221 -304.739277 -304.778331  24.253 -1470.353361 -1479.477969 -1487.776148 -1372.071019
1042      gdb_1043                      CCc1ncco1       6.93387    2.004050    1.707720   1.3811   58.79 -0.2364  0.0081  0.2445   743.4440  0.114793 -324.618078 -324.611630 -324.610686 -324.649035  22.922 -1401.771647 -1410.168345 -1417.873528 -1309.945118
1043      gdb_1044                   CNc1ccc[nH]1       6.90242    1.935640    1.661110   1.4034   63.67 -0.1857  0.0529  0.2386   766.8327  0.127397 -304.721921 -304.715120 -304.714175 -304.752964  25.007 -1454.663126 -1463.726866 -1472.024417 -1356.152998
1044      gdb_1045                      CNc1ccco1       7.31556    2.069210    1.660880   1.5031   60.74 -0.1783  0.0405  0.2189   737.9509  0.114677 -324.594534 -324.587887 -324.586943 -324.625443  24.030 -1386.997575 -1395.269399 -1402.974582 -1295.140925
1045      gdb_1046                      CNc1cnco1       7.69720    2.059030    1.679530   3.0627   56.58 -0.1976  0.0213  0.2189   717.2702  0.103519 -340.654582 -340.648167 -340.647223 -340.685303  22.613 -1276.074064 -1283.602290 -1290.714477 -1190.476817
1046      gdb_1047                      CNc1ncco1       7.77972    2.099340    1.675630   1.8321   56.04 -0.1999  0.0319  0.2318   716.9014  0.103522 -340.663929 -340.657502 -340.656558 -340.694315  22.842 -1281.939391 -1289.460086 -1296.572273 -1196.131928
1047      gdb_1048                   COc1ccc[nH]1       7.38584    2.086730    1.644180   3.0463   59.96 -0.1782  0.0630  0.2411   734.5473  0.114342 -324.593866 -324.587081 -324.586137 -324.626459  24.416 -1386.578399 -1394.763627 -1402.468810 -1295.778475
1048      gdb_1049                      COc1ccco1       7.53035    2.174160    1.705290   1.0339   56.25 -0.1935  0.0365  0.2300   704.1997  0.102091 -344.468531 -344.462063 -344.461119 -344.500052  22.803 -1320.200497 -1327.696092 -1334.808279 -1235.465447
1049      gdb_1050                   COc1cnc[nH]1       7.76234    2.071040    1.652040   3.1775   55.42 -0.2003  0.0447  0.2449   716.6718  0.103704 -340.657197 -340.650893 -340.649949 -340.687429  22.668 -1277.715001 -1285.312880 -1292.425067 -1191.810901
1050      gdb_1051                      COc1cnco1       7.84504    2.135570    1.739160   2.8014   52.12 -0.2212  0.0114  0.2326   684.9652  0.090865 -360.527122 -360.520858 -360.519914 -360.558357  21.373 -1208.362706 -1215.097132 -1221.616323 -1129.825562
1051      gdb_1052                   COc1[nH]ccn1       7.73587    2.153570    1.702660   2.1716   55.34 -0.2009  0.0513  0.2522   703.9166  0.103673 -340.667053 -340.660679 -340.659735 -340.697351  22.797 -1283.899729 -1291.453683 -1298.565870 -1198.037045
1052      gdb_1053                      COc1ncco1       7.93640    2.202910    1.743280   0.2234   51.50 -0.2226  0.0234  0.2460   681.0569  0.091378 -360.536920 -360.530866 -360.529922 -360.566989  21.224 -1214.511039 -1221.377243 -1227.896434 -1135.242220
1053      gdb_1054                    c1coc(n1)CN       7.52485    2.009970    1.615100   1.6418   54.60 -0.2412  0.0052  0.2464   730.6555  0.104021 -340.659506 -340.653104 -340.652159 -340.690582  22.424 -1279.163919 -1286.700302 -1293.811861 -1193.789437
1054      gdb_1055                 c1cc([nH]c1)CO       7.08663    1.972250    1.596930   2.1981   60.33 -0.1958  0.0403  0.2360   749.0718  0.115349 -324.605411 -324.598887 -324.597943 -324.636004  24.059 -1393.822991 -1402.171998 -1409.877181 -1301.768048
1055      gdb_1056                    c1cc(oc1)CO       7.33028    1.940030    1.577140   1.3285   55.81 -0.2200  0.0140  0.2340   740.7571  0.102792 -344.473681 -344.467394 -344.466450 -344.504224  22.717 -1323.432169 -1331.041343 -1338.153530 -1238.083415
1056      gdb_1057                 c1c([nH]cn1)CO       7.49983    1.929130    1.567930   4.8687   55.77 -0.2150  0.0302  0.2452   740.2332  0.103681 -340.660061 -340.653531 -340.652587 -340.691257  22.932 -1279.512186 -1286.968248 -1294.080435 -1194.213005
1057      gdb_1058                    c1c(ocn1)CO       7.64752    1.953470    1.592030   1.7385   51.44 -0.2430 -0.0015  0.2415   718.7942  0.091537 -360.533387 -360.527283 -360.526339 -360.563802  21.414 -1212.294050 -1219.128878 -1225.648069 -1133.242348
1058      gdb_1059                 c1cnc([nH]1)CO       7.36199    2.067990    1.641560   3.2061   55.38 -0.2134  0.0357  0.2491   715.2911  0.103891 -340.667317 -340.660909 -340.659965 -340.697997  22.855 -1284.065392 -1291.598010 -1298.710197 -1198.442416
1059      gdb_1060                    c1coc(n1)CO       7.63260    2.074740    1.648000   2.6712   51.28 -0.2485 -0.0038  0.2447   698.6762  0.091070 -360.537290 -360.530993 -360.530048 -360.568252  21.646 -1214.743217 -1221.456936 -1227.975500 -1136.034763
1060      gdb_1061                   CCc1cc[nH]c1       6.64589    1.815880    1.568120   1.7799   66.70 -0.1989  0.0515  0.2504   816.0269  0.138594 -288.683173 -288.676268 -288.675324 -288.714329  25.695 -1578.952579 -1588.840238 -1597.731413 -1474.135985
1061      gdb_1062                   CCc1c[nH]cn1       6.87706    1.902680    1.629710   3.3300   62.72 -0.2162  0.0365  0.2527   778.6349  0.127344 -304.745635 -304.738997 -304.738053 -304.776487  24.269 -1469.543874 -1478.709898 -1487.008077 -1370.913892
1062      gdb_1063                      CCc1ccoc1       6.83457    1.819900    1.572830   0.8155   62.32 -0.2185  0.0238  0.2423   799.0433  0.126187 -308.551230 -308.544620 -308.543676 -308.582129  24.173 -1508.428097 -1517.612319 -1525.910498 -1410.187798
1063      gdb_1064                      CCc1cocn1       7.33744    1.928440    1.556380   1.3152   57.91 -0.2387  0.0086  0.2473   771.9223  0.114746 -324.614459 -324.608044 -324.607100 -324.645273  22.939 -1399.500692 -1407.918098 -1415.623281 -1307.584429
1064      gdb_1065                   CNc1cc[nH]c1       7.25818    1.952730    1.559540   1.3933   63.62 -0.1704  0.0575  0.2278   778.1710  0.127208 -304.720708 -304.713909 -304.712965 -304.751168  25.578 -1453.901957 -1462.966952 -1471.265132 -1355.025992
1065      gdb_1066                   CNc1c[nH]cn1       7.54213    2.009770    1.613230   2.7506   59.78 -0.1787  0.0416  0.2203   747.0292  0.115965 -320.786990 -320.780414 -320.779470 -320.817365  24.132 -1346.890338 -1355.206087 -1362.911270 -1254.338408
1066      gdb_1067                      CNc1ccoc1       7.43399    1.959520    1.571020   1.7350   59.38 -0.1898  0.0312  0.2210   760.6560  0.114923 -324.589539 -324.583091 -324.582147 -324.619783  23.926 -1383.863168 -1392.259866 -1399.965049 -1291.589225
1067      gdb_1068                      CNc1cocn1       7.74692    2.011710    1.620840   1.6010   55.52 -0.1986  0.0135  0.2122   731.0147  0.103561 -340.656628 -340.650307 -340.649363 -340.686868  22.711 -1277.357948 -1284.945159 -1292.057346 -1191.458868
1068      gdb_1069                   COc1cc[nH]c1       7.41932    2.026450    1.607980   2.4475   59.51 -0.1888  0.0518  0.2406   745.1256  0.114821 -324.595526 -324.588995 -324.588051 -324.625787  24.264 -1387.620064 -1395.964679 -1403.669862 -1295.356789
1069      gdb_1070                   COc1c[nH]cn1       7.76066    2.113890    1.678890   2.5599   55.93 -0.1948  0.0329  0.2277   709.3547  0.103582 -340.661797 -340.655427 -340.654483 -340.692242  22.784 -1280.601542 -1288.158005 -1295.270192 -1194.831102
1070      gdb_1071                      COc1ccoc1       7.59039    2.036490    1.622270   0.9543   55.31 -0.2094  0.0248  0.2342   727.1103  0.102566 -344.463291 -344.457126 -344.456181 -344.493322  22.554 -1316.912350 -1324.598080 -1331.709640 -1231.242311
1071      gdb_1072                      COc1cocn1       7.98132    2.110680    1.687000   0.1961   51.81 -0.2164  0.0031  0.2194   693.5577  0.091093 -360.529236 -360.523085 -360.522140 -360.559696  21.379 -1209.689260 -1216.494595 -1223.013158 -1130.665796
1072      gdb_1073                   c1c[nH]cc1CO       7.09786    1.879070    1.535310   2.7860   59.22 -0.2053  0.0423  0.2476   767.5661  0.115456 -324.604156 -324.597624 -324.596680 -324.634840  24.158 -1393.035467 -1401.379454 -1409.084637 -1301.037628
1073      gdb_1074                 c1c(nc[nH]1)CO       7.48287    1.971680    1.575820   2.0241   55.16 -0.2147  0.0385  0.2532   734.8105  0.103636 -340.664407 -340.657874 -340.656930 -340.695448  23.088 -1282.239340 -1289.693520 -1296.805707 -1196.842896
1074      gdb_1075                      c1cocc1CO       7.30669    1.892020    1.537150   1.4662   54.83 -0.2247  0.0168  0.2415   750.9907  0.102952 -344.470970 -344.464719 -344.463775 -344.501380  22.715 -1321.730992 -1329.362756 -1336.474943 -1236.298779
1075      gdb_1076                    c1c(nco1)CO       7.66386    1.975440    1.586130   1.1142   50.99 -0.2382  0.0079  0.2461   718.2476  0.091162 -360.532987 -360.526716 -360.525772 -360.563644  21.719 -1212.043046 -1218.773080 -1225.292271 -1133.143202
1076      gdb_1077                      CCn1cccc1       6.54145    1.941850    1.691690   2.0863   66.65 -0.1997  0.0474  0.2470   778.2199  0.138541 -288.678720 -288.671959 -288.671014 -288.709817  25.042 -1576.158281 -1586.136302 -1595.026849 -1471.304665
1077      gdb_1078                      CCn1ccnc1       6.90896    1.945750    1.696000   4.0161   62.11 -0.2201  0.0337  0.2538   758.3035  0.127390 -304.738393 -304.731835 -304.730891 -304.769404  23.624 -1464.999454 -1474.215679 -1482.513858 -1366.469246
1078      gdb_1079                  c1cc2n(c1)CC2       6.48147    2.879790    2.045620   2.0543   64.43 -0.1960  0.0558  0.2518   623.2480  0.116366 -287.441165 -287.435599 -287.434654 -287.470710  21.109 -1427.433000 -1436.383789 -1444.088344 -1334.976452
1079      gdb_1080                  c1c2n(cn1)CC2       6.83236    2.872980    2.075860   4.0570   59.93 -0.2157  0.0412  0.2569   601.8610  0.105329 -303.497783 -303.492510 -303.491566 -303.526838  19.696 -1314.357134 -1322.602602 -1329.714789 -1227.970480
1080      gdb_1081                  c1cn2c(n1)CC2       6.65405    2.972190    2.109670   3.7353   59.69 -0.2158  0.0431  0.2590   596.5324  0.105012 -303.499320 -303.493938 -303.492994 -303.528757  19.872 -1315.321615 -1323.498685 -1330.610872 -1229.174669
1081      gdb_1082                   CC#CC(C)(C)C       4.39373    1.359830    1.359820   0.1784   76.21 -0.2404  0.0683  0.3086  1045.3699  0.168385 -273.775864 -273.766335 -273.765391 -273.810583  33.532 -1785.378567 -1796.285928 -1806.956091 -1663.049452
1082      gdb_1083                   CC#CC(C)(C)O       4.63514    1.376280    1.362280   1.3077   69.10 -0.2426  0.0502  0.2928  1005.3115  0.144474 -309.699280 -309.689948 -309.689004 -309.734317  32.465 -1600.988185 -1610.241432 -1619.725603 -1491.973556
1083      gdb_1084                   CC(C)(C)CC#C       4.29531    1.676010    1.659650   0.6059   72.66 -0.2593  0.0514  0.3107   881.4735  0.168400 -273.765811 -273.756977 -273.756033 -273.798006  33.308 -1779.070219 -1790.413699 -1801.083862 -1655.157271
1084      gdb_1085                   CC(C)(C)CC#N       4.30148    1.698520    1.683860   3.9293   67.57 -0.3136  0.0317  0.3453   854.0061  0.158246 -289.875063 -289.866599 -289.865655 -289.907126  31.164 -1699.022661 -1709.709139 -1719.786306 -1581.404256
1085      gdb_1086                   CC(C)(CC#C)O       4.55848    1.709640    1.671570   1.8257   65.74 -0.2559  0.0511  0.3070   842.7392  0.144458 -309.692626 -309.683893 -309.682949 -309.724866  32.365 -1596.812740 -1606.441865 -1615.926036 -1486.042968
1086      gdb_1087                   CC(C)(CC#N)O       4.55717    1.733560    1.692440   4.8099   60.82 -0.2844  0.0260  0.3105   815.6747  0.134293 -325.801523 -325.793214 -325.792270 -325.833550  30.162 -1516.542416 -1525.548425 -1534.439600 -1412.016359
1087      gdb_1088                   CC(C)(C)CC=O       4.13542    1.633350    1.606480   2.6730   67.84 -0.2463 -0.0226  0.2237   893.1598  0.168384 -310.940764 -310.931873 -310.930928 -310.974254  32.047 -1752.178948 -1763.486033 -1774.155568 -1628.822601
1088      gdb_1089                   CC(C)(C)NC=O       4.06818    1.915610    1.831110   3.6006   64.64 -0.2461  0.0320  0.2781   808.3652  0.158248 -327.017113 -327.008592 -327.007648 -327.049127  31.372 -1651.484461 -1662.134544 -1672.211711 -1533.579285
1089      gdb_1090                   CC(C)(C)OC=O       4.34643    1.657210    1.642860   4.3411   61.50 -0.2670  0.0121  0.2791   858.7256  0.145148 -346.890723 -346.882225 -346.881281 -346.923014  30.464 -1584.444537 -1594.220500 -1603.704671 -1473.450745
1090      gdb_1091                   CC(C)(CC=O)O       4.45348    1.598970    1.586650   3.4854   60.84 -0.2411 -0.0169  0.2242   867.4989  0.144446 -346.871133 -346.862389 -346.861444 -346.904195  31.146 -1572.151636 -1581.773231 -1591.256775 -1461.641653
1091      gdb_1092                    CC(C)(C)CCO       4.10653    1.402010    1.382190   1.3499   70.67 -0.2609  0.0731  0.3340  1017.7512  0.192336 -312.125621 -312.116140 -312.115196 -312.159175  34.638 -1867.835759 -1880.549719 -1892.405874 -1731.148611
1092      gdb_1093                    CC(C)(CCO)O       4.34045    1.438070    1.399650   0.1324   63.64 -0.2573  0.0644  0.3217   969.7830  0.168637 -348.056024 -348.046794 -348.045850 -348.089200  33.548 -1687.829783 -1698.923514 -1709.593677 -1564.020374
1093      gdb_1094                    CCCC(C)(C)C       4.02740    1.388110    1.370660   0.0484   77.88 -0.2997  0.0761  0.3758  1075.9653  0.215798 -276.205821 -276.196156 -276.195211 -276.239455  35.867 -2054.495214 -2068.871445 -2081.912965 -1904.743329
1094      gdb_1095                    CCCC(C)(C)O       4.25341    1.422380    1.386830   1.2727   70.88 -0.2594  0.0658  0.3252  1028.3180  0.192000 -312.136049 -312.126599 -312.125655 -312.169395  34.823 -1874.379423 -1887.112836 -1898.968991 -1737.561753
1095      gdb_1096                    CCOC(C)(C)C       4.06598    1.554130    1.528310   0.9971   71.47 -0.2440  0.0805  0.3245   977.9934  0.191545 -312.129019 -312.119517 -312.118573 -312.162768  34.560 -1869.968035 -1882.668817 -1894.524972 -1733.403251
1096      gdb_1097                    CC(C)(C)COC       4.18284    1.527380    1.515280   0.9723   71.53 -0.2516  0.0782  0.3298   977.2869  0.191792 -312.122696 -312.113230 -312.112286 -312.156004  34.198 -1866.000295 -1878.723668 -1890.579823 -1729.158780
1097      gdb_1098                    CC(C)(COC)O       4.31774    1.543290    1.537050   0.3832   64.38 -0.2540  0.0761  0.3301   932.5617  0.168052 -348.050463 -348.041129 -348.040185 -348.083789  33.192 -1684.340205 -1695.368676 -1706.038839 -1560.624923
1098      gdb_1099                 CC(=O)C(C)(C)C       3.17463    2.291500    1.907760   2.5974   67.15 -0.2367 -0.0077  0.2290   809.0495  0.168115 -310.952875 -310.943784 -310.942840 -310.985913  32.977 -1759.778709 -1770.960292 -1781.630455 -1636.138729
1099      gdb_1100                 CC(=O)C(C)(C)O       3.27780    2.350570    1.969820   2.5591   60.44 -0.2405 -0.0104  0.2301   764.3556  0.144105 -346.883049 -346.874108 -346.873164 -346.916540  31.978 -1579.629033 -1589.127009 -1598.611180 -1469.388252
1100      gdb_1101                 CC(C)(C)C(=O)N       3.26136    2.338040    1.953430   3.3918   63.51 -0.2389  0.0359  0.2747   777.3008  0.157531 -327.025010 -327.015844 -327.014899 -327.058801  32.795 -1656.439900 -1666.685239 -1676.761779 -1539.649807
1101      gdb_1102         CC(C)([NH3+])C([O-])=O       3.31871    2.429750    2.022710   5.0399   56.21 -0.2472  0.0241  0.2713   729.6326  0.135880 -362.957353 -362.949399 -362.948455 -362.989148  29.265 -1477.651291 -1486.879438 -1495.770613 -1372.723628
1102      gdb_1103                 CC(C)(C(=O)N)O       3.38775    2.355830    1.997450   4.6720   56.90 -0.2400  0.0336  0.2736   738.2224  0.133636 -362.945802 -362.936966 -362.936022 -362.978979  31.741 -1470.402934 -1479.077619 -1487.968794 -1366.342489
1103      gdb_1104                  CC(C)C(C)(C)C       2.98694    2.147710    1.787530   0.0493   77.05 -0.2968  0.0736  0.3704   897.8057  0.215354 -276.202586 -276.192913 -276.191969 -276.235995  36.540 -2052.465222 -2066.836433 -2079.878581 -1902.572147
1104      gdb_1105                  CC(C)C(C)(C)O       3.06680    2.211520    1.838060   1.3142   70.16 -0.2600  0.0673  0.3273   851.0397  0.192033 -312.133805 -312.124516 -312.123572 -312.166370  35.288 -1872.971293 -1885.805735 -1897.661890 -1735.663539
1105      gdb_1106                  CC(O)C(C)(C)C       3.05647    2.202950    1.842390   1.4315   69.98 -0.2590  0.0680  0.3270   848.8521  0.192044 -312.131841 -312.122522 -312.121578 -312.164423  35.279 -1871.738865 -1884.554482 -1896.410637 -1734.441779
1106      gdb_1107                  CC(O)C(C)(C)O       3.14334    2.261580    1.894420   1.6833   63.11 -0.2613  0.0648  0.3261   803.2300  0.168225 -348.061993 -348.052811 -348.051867 -348.094469  34.301 -1691.575384 -1702.699236 -1713.369399 -1567.326719
1107      gdb_1108                  CC(=N)NC(=O)C       5.39663    1.761200    1.350240   5.0811   59.77 -0.2441 -0.0110  0.2331   882.3031  0.123971 -341.886521 -341.878277 -341.877333 -341.920548  27.919 -1421.275255 -1429.432872 -1437.731051 -1324.381590
1108      gdb_1109                  CC(=N)NC(=O)N       5.61461    1.790450    1.371020   5.6702   56.17 -0.2454  0.0094  0.2548   846.5743  0.113783 -357.949026 -357.941268 -357.940324 -357.980991  27.526 -1311.893533 -1319.466939 -1327.172122 -1220.083319
1109      gdb_1110                  CC(=N)OC(C)=O       5.12958    1.828380    1.620360   2.2030   55.55 -0.2761 -0.0080  0.2681   802.9087  0.110816 -361.758902 -361.750809 -361.749864 -361.792213  26.970 -1353.464122 -1360.827940 -1368.532496 -1262.858725
1110      gdb_1111                  CC(=N)OC(N)=O       5.54577    1.927480    1.443100   4.0603   52.65 -0.2671 -0.0025  0.2646   798.1850  0.100727 -377.829134 -377.821606 -377.820662 -377.861613  26.077 -1248.931163 -1255.760343 -1262.872530 -1164.181052
1111      gdb_1112                  CC(=O)CC(=O)C       4.10896    1.964970    1.547320   1.4832   58.71 -0.2492 -0.0424  0.2068   819.2534  0.121652 -345.700085 -345.691786 -345.690842 -345.733546  28.109 -1465.160096 -1473.283828 -1481.582007 -1368.271452
1112      gdb_1113                  CC(=O)CC(=O)N       5.19895    1.742470    1.380650   2.5427   55.21 -0.2461 -0.0319  0.2142   848.6613  0.111856 -361.774979 -361.767214 -361.766270 -361.807669  27.115 -1363.552584 -1371.122225 -1378.827408 -1272.557504
1113      gdb_1114                  CC(=O)NC(=O)C       5.47524    1.741540    1.343450   5.8524   56.02 -0.2424 -0.0193  0.2232   875.0030  0.110956 -361.779217 -361.770918 -361.769974 -361.812848  27.395 -1366.211967 -1373.446519 -1381.151702 -1275.807373
1114      gdb_1115                  CC(=O)NC(=N)N       5.54190    1.849660    1.402230   0.6907   57.44 -0.2297 -0.0025  0.2272   831.5653  0.113594 -357.951284 -357.943500 -357.942555 -357.984165  27.304 -1313.310449 -1320.867539 -1328.572095 -1222.075033
1115      gdb_1116                  CC(=O)NC(=O)N       5.68971    1.762560    1.375970   6.0988   52.35 -0.2467 -0.0040  0.2427   837.6449  0.100878 -377.842223 -377.834389 -377.833445 -377.874949  26.787 -1257.144628 -1263.781791 -1270.893978 -1172.549512
1116      gdb_1117          NC(=[NH2+])CC([O-])=O       4.45898    1.298710    1.114970   0.6587   52.49 -0.1945  0.0443  0.2387  1015.4306  0.099507 -377.830859 -377.821977 -377.821033 -377.866584  28.935 -1250.013616 -1255.993149 -1263.105336 -1167.300399
1117      gdb_1118                C(C(=O)N)C(=O)N       5.24232    1.812270    1.430050   3.3056   51.31 -0.2438  0.0098  0.2536   801.7128  0.101907 -377.848074 -377.840535 -377.839591 -377.880298  26.616 -1260.816183 -1267.638461 -1274.750648 -1175.906058
1118      gdb_1119                C(=O)(N)NC(=O)N       5.89401    1.774480    1.425780   5.8161   48.57 -0.2545  0.0149  0.2695   798.2635  0.090779 -393.905418 -393.898035 -393.897091 -393.937268  26.151 -1148.195888 -1154.226877 -1160.746068 -1069.428448
1119      gdb_1120                   CC(C)CC(=O)C       4.73278    1.484660    1.312650   2.4533   67.94 -0.2422 -0.0085  0.2337  1002.4251  0.168505 -310.955296 -310.946184 -310.945240 -310.989210  31.985 -1761.297909 -1772.466314 -1783.136477 -1638.207626
1120      gdb_1121                   CC(C)CC(=O)N       4.79558    1.499090    1.382220   3.3356   64.34 -0.2438  0.0346  0.2784   953.6413  0.158321 -327.026688 -327.017676 -327.016732 -327.060725  31.641 -1657.492860 -1667.834836 -1677.912003 -1540.857135
1121      gdb_1122                   CC(C)NC(=O)C       4.64460    1.450120    1.431320   3.4322   65.80 -0.2393  0.0393  0.2786   972.5251  0.157934 -327.026488 -327.017308 -327.016364 -327.062373  31.389 -1657.367358 -1667.603912 -1677.681080 -1541.891269
1122      gdb_1123                   CC(C)NC(=O)N       4.85105    1.591830    1.412580   3.3841   61.44 -0.2412  0.0598  0.3010   918.2280  0.147968 -343.087962 -343.079469 -343.078525 -343.120797  30.706 -1547.338675 -1557.117148 -1566.601319 -1436.326058
1123      gdb_1124                   CC(C)OC(=O)C       4.72316    1.683560    1.458410   1.8510   61.37 -0.2644  0.0201  0.2846   906.2239  0.145537 -346.908492 -346.899733 -346.898788 -346.942268  30.038 -1595.594745 -1605.206928 -1614.690471 -1485.532804
1124      gdb_1125                   CC(C)OC(=O)N       4.87307    1.712790    1.486360   2.2997   57.60 -0.2643  0.0599  0.3242   869.2448  0.135443 -362.972786 -362.964484 -362.963540 -363.005362  29.570 -1487.335637 -1496.345411 -1505.236586 -1382.898059
1125      gdb_1126           CC([NH3+])CC([O-])=O       5.02567    1.676930    1.325610   6.4355   57.38 -0.2460  0.0311  0.2771   893.6488  0.137025 -362.957295 -362.949690 -362.948746 -362.989030  27.757 -1477.614895 -1487.062043 -1495.953218 -1372.649582
1126      gdb_1127                   CC(O)CC(C)=O       4.52720    1.622050    1.396040   3.5646   61.19 -0.2379 -0.0081  0.2299   917.6721  0.145363 -346.879260 -346.870545 -346.869601 -346.912809  30.598 -1577.251402 -1586.891195 -1596.375366 -1467.047016
1127      gdb_1128                   CC(O)CC(N)=O       5.33936    1.646930    1.317970   4.7725   57.81 -0.2486  0.0191  0.2677   901.9055  0.135762 -362.958208 -362.949980 -362.949036 -362.990904  29.418 -1478.187811 -1487.244021 -1496.135196 -1373.825534
1128      gdb_1129            C[NH+](C)CC([O-])=O       5.07689    1.594090    1.526440   5.0268   57.61 -0.2454  0.0192  0.2646   863.0532  0.136073 -362.937518 -362.929719 -362.928774 -362.969586  27.655 -1465.204650 -1474.530061 -1483.420608 -1360.448297
1129      gdb_1130                    CC(C)CC(C)C       4.07049    1.348460    1.283630   0.0889   77.99 -0.2993  0.0791  0.3784  1110.9484  0.216054 -276.205920 -276.196248 -276.195304 -276.240153  35.464 -2054.557337 -2068.929176 -2081.971323 -1905.181330
1130      gdb_1131                    CC(C)CC(C)O       4.32241    1.381540    1.308780   1.3628   71.24 -0.2617  0.0712  0.3329  1057.3976  0.192564 -312.132858 -312.123425 -312.122481 -312.166682  34.288 -1872.377042 -1885.121122 -1896.977277 -1735.859321
1131      gdb_1132                    CC(C)OC(C)C       4.06437    1.543530    1.367610   1.0249   71.72 -0.2419  0.0805  0.3224  1021.1314  0.191749 -312.131398 -312.121927 -312.120983 -312.165172  34.217 -1871.460879 -1884.181114 -1896.037269 -1734.911783
1132      gdb_1133                    CC(O)CC(C)O       4.54798    1.372420    1.355190   0.5234   64.36 -0.2526  0.0745  0.3271  1009.7692  0.169012 -348.060054 -348.050872 -348.049928 -348.093433  33.159 -1690.358644 -1701.482496 -1712.152659 -1566.676620
1133      gdb_1134                 CC1(C)CC(=N)O1       5.12285    1.995410    1.888730   3.0346   62.19 -0.2570  0.0325  0.2895   753.8750  0.135770 -325.793945 -325.786706 -325.785761 -325.824817  27.264 -1511.787153 -1521.464596 -1530.355144 -1406.536323
1134      gdb_1135                 CC1(CC(=O)C1)C       4.92901    1.862190    1.776890   2.9233   64.37 -0.2386 -0.0171  0.2215   792.7756  0.146177 -309.738198 -309.730638 -309.729694 -309.769847  28.491 -1625.409580 -1635.774773 -1645.258945 -1514.268951
1135      gdb_1136                 CC1(CC(=O)N1)C       5.16316    1.912850    1.811720   3.9727   61.35 -0.2442  0.0400  0.2842   767.4844  0.135678 -325.812885 -325.805432 -325.804488 -325.844193  27.847 -1523.672173 -1533.215330 -1542.106505 -1418.694938
1136      gdb_1137                 CC1(CC(=O)O1)C       5.16320    2.009900    1.895040   4.3041   57.07 -0.2696  0.0150  0.2846   734.2180  0.123755 -345.698757 -345.691694 -345.690750 -345.729482  26.255 -1464.326764 -1473.226097 -1481.524276 -1365.721255
1137      gdb_1138                 CC1(CC(=O)C1)O       5.15746    1.882650    1.806890   3.2015   57.32 -0.2398 -0.0195  0.2203   748.7937  0.122494 -345.664882 -345.657621 -345.656677 -345.695982  27.380 -1443.069897 -1451.844983 -1460.143162 -1344.699704
1138      gdb_1139                  CC1(CC(C1)O)C       4.77422    1.767300    1.656230   1.5303   67.01 -0.2539  0.0746  0.3286   850.7327  0.170464 -310.915653 -310.907707 -310.906762 -310.947014  30.604 -1736.421569 -1748.321650 -1758.991186 -1611.729256
1139      gdb_1140                  CC1(O)CC(O)C1       4.55793    2.064670    1.868070   0.4590   60.22 -0.2499  0.0765  0.3264   750.1018  0.146823 -346.843297 -346.835676 -346.834732 -346.874260  29.349 -1554.684295 -1565.010584 -1574.494755 -1442.857172
1140      gdb_1141                  CC1CC(C1)(C)C       4.65341    1.753040    1.645370   0.0846   74.65 -0.2778  0.0823  0.3600   900.4961  0.193990 -274.991042 -274.982821 -274.981877 -275.022667  31.760 -1920.062078 -1933.567327 -1945.423482 -1782.420489
1141      gdb_1142                  CC1CC(C)(C)O1       4.67640    1.945590    1.793660   1.5121   67.47 -0.2383  0.0836  0.3219   825.0520  0.169811 -310.923406 -310.915300 -310.914355 -310.955303  30.357 -1741.286647 -1753.086326 -1763.755862 -1616.930678
1142      gdb_1143                  CC1CC(C)(O)C1       4.89200    1.764110    1.669780   1.3766   67.58 -0.2514  0.0746  0.3259   856.6259  0.170224 -310.919833 -310.911834 -310.910889 -310.951299  30.706 -1739.044557 -1750.911380 -1761.580915 -1614.418132
1143      gdb_1144                  CC1(CN(C1)C)O       5.10299    1.834990    1.738710   1.9153   64.99 -0.2066  0.0692  0.2757   820.2803  0.158373 -326.950540 -326.942603 -326.941659 -326.982019  29.667 -1609.709305 -1620.725853 -1630.803020 -1491.468411
1144      gdb_1145                  CC1(CC1(C)C)C       3.28838    2.399960    1.827740   0.0814   74.94 -0.2509  0.0809  0.3318   835.5467  0.192548 -274.987245 -274.978314 -274.977370 -275.019388  33.779 -1917.679427 -1930.739144 -1942.595299 -1780.362887
1145      gdb_1146                  CC1(C)CC1(C)O       3.37392    2.475930    1.888210   1.2791   67.97 -0.2450  0.0744  0.3194   787.4978  0.168889 -310.914919 -310.906297 -310.905353 -310.946680  32.639 -1735.960978 -1747.436862 -1758.107026 -1611.519668
1146      gdb_1147                CC1(C(O1)(C)C)C       3.51238    2.461360    1.817310   1.7675   67.71 -0.2522  0.0838  0.3359   802.5634  0.167838 -310.922181 -310.913076 -310.912132 -310.955390  32.657 -1740.517948 -1751.690746 -1762.360909 -1616.985271
1147      gdb_1148                  CC1(O)CC1(C)O       3.47856    2.538360    1.947250   2.4283   60.54 -0.2293  0.0617  0.2909   740.7324  0.145330 -346.842529 -346.834332 -346.833388 -346.873856  31.223 -1554.202369 -1564.167211 -1573.651382 -1442.603658
1148      gdb_1149                CC12CC(C)(C1)C2       5.79088    1.953670    1.953570   0.0002   72.52 -0.2901  0.0963  0.3864   782.4631  0.171694 -273.751900 -273.744793 -273.743848 -273.782220  28.159 -1770.340941 -1782.768129 -1793.437665 -1645.251414
1149      gdb_1150                CC12CC(C)(C1)O2       5.90647    2.070720    2.066180   1.6818   65.18 -0.2268  0.1023  0.3290   731.1213  0.146912 -309.670613 -309.663553 -309.662609 -309.700944  27.348 -1582.999384 -1593.678332 -1603.162503 -1471.031698
1150      gdb_1151                CC12CC(O)(C1)C2       5.90199    2.003640    1.999530   1.4144   64.77 -0.2546  0.0833  0.3379   730.5993  0.148237 -309.678595 -309.671798 -309.670854 -309.708628  26.957 -1588.008161 -1598.852144 -1608.336315 -1475.853477
1151      gdb_1152                OC12CC(O)(C1)C2       6.02667    2.051060    2.047180   1.2552   57.10 -0.2510  0.0715  0.3224   680.1462  0.124842 -345.602096 -345.595662 -345.594718 -345.631770  25.692 -1403.671117 -1412.965153 -1421.263332 -1304.406096
1152      gdb_1153                  CC(C)(C#C)C#C       3.30736    2.211720    1.859950   0.6206   68.30 -0.2614  0.0330  0.2944   776.0986  0.121207 -271.316064 -271.307761 -271.306817 -271.347683  30.830 -1497.535168 -1505.657645 -1513.955824 -1400.002699
1153      gdb_1154                  CC(C)(C#C)C#N       3.32117    2.238720    1.887540   3.8233   63.13 -0.2851  0.0117  0.2967   752.5708  0.110973 -287.423372 -287.415424 -287.414480 -287.454826  28.717 -1416.267733 -1423.723795 -1431.428978 -1325.009099
1154      gdb_1155                  CC(C)(C#N)C#N       3.35412    2.252460    1.912820   4.3801   58.13 -0.3385 -0.0115  0.3270   730.2332  0.100530 -303.527274 -303.519632 -303.518688 -303.558600  26.766 -1332.863001 -1339.621901 -1346.734088 -1247.901420
1155      gdb_1156                  CC(N)(C#C)C#N       3.37268    2.281790    1.896250   2.6809   59.91 -0.2758  0.0038  0.2797   730.7362  0.099999 -303.465315 -303.457504 -303.456560 -303.496644  28.245 -1293.983171 -1300.636022 -1307.748209 -1209.023473
1156      gdb_1157                  CC(C#N)(C#N)N       3.40903    2.296260    1.919730   3.8645   54.94 -0.2980 -0.0195  0.2785   708.8240  0.089471 -319.568017 -319.560507 -319.559563 -319.599209  26.349 -1209.825429 -1215.777980 -1222.297171 -1131.157136
1157      gdb_1158                  CC(C#C)(C#C)O       3.38740    2.290110    1.870650   1.0521   61.30 -0.2672  0.0117  0.2789   737.3929  0.097446 -307.238995 -307.230949 -307.230004 -307.270448  29.569 -1312.840444 -1319.346458 -1326.458017 -1228.318747
1158      gdb_1159                  CC(O)(C#C)C#N       3.40750    2.317720    1.896880   3.2896   56.29 -0.2965 -0.0101  0.2864   714.3287  0.087111 -323.344400 -323.336715 -323.335771 -323.375674  27.481 -1230.378859 -1236.222223 -1242.741414 -1152.122212
1159      gdb_1160                  CC(C#N)(C#N)O       3.45021    2.329030    1.919810   2.7538   51.46 -0.3385 -0.0345  0.3040   692.7131  0.076558 -339.445855 -339.438488 -339.437544 -339.476973  25.572 -1145.438613 -1150.592345 -1156.518540 -1073.461449
1160      gdb_1161                  CC(C)(C=O)C#C       3.51331    2.104010    1.869280   2.2331   63.47 -0.2515 -0.0302  0.2213   766.8706  0.121148 -308.499105 -308.490761 -308.489817 -308.531342  29.677 -1475.719190 -1483.815312 -1492.113491 -1378.318498
1161      gdb_1162                  CC(C)(C=O)C#N       3.62044    2.082340    1.885330   2.9908   58.20 -0.2771 -0.0513  0.2257   745.6848  0.110848 -324.605178 -324.597169 -324.596225 -324.637255  27.643 -1393.676781 -1401.093938 -1408.799121 -1302.553062
1162      gdb_1163                  CC(O)(C=O)C#C       3.39236    2.262980    1.924110   2.8796   56.49 -0.2561 -0.0403  0.2158   722.6594  0.097041 -344.421383 -344.413132 -344.412188 -344.453615  28.719 -1290.614703 -1296.991450 -1304.103637 -1206.325812
1163      gdb_1164                  CC(O)(C=O)C#N       2.95291    2.683690    1.956790   3.7367   51.27 -0.2775 -0.0577  0.2198   693.4070  0.086816 -360.524422 -360.516650 -360.515706 -360.556462  26.498 -1206.668432 -1212.456575 -1218.975766 -1128.636432
1164      gdb_1165                  CC(C)(C=O)C=O       3.06241    2.400410    1.927330   3.4710   57.71 -0.2517 -0.0369  0.2149   745.2339  0.120988 -345.676743 -345.668356 -345.667412 -345.709618  28.519 -1450.512781 -1458.581292 -1466.879471 -1353.256416
1165      gdb_1166                  CC(C=O)(C=O)O       3.73099    2.164350    1.928150   0.8963   51.49 -0.2616 -0.0689  0.1927   709.9145  0.097882 -381.607770 -381.600052 -381.599107 -381.639582  26.757 -1270.898370 -1277.608952 -1284.720511 -1186.089901
1166      gdb_1167                   CC(C)(CO)C#C       3.94300    1.843960    1.744410   1.2828   65.86 -0.2602  0.0525  0.3127   820.2194  0.145036 -309.685790 -309.676922 -309.675978 -309.718145  32.249 -1592.523088 -1602.067500 -1611.551671 -1481.825480
1167      gdb_1168                   CC(C)(CO)C#N       3.94730    1.866200    1.768280   3.7159   60.69 -0.2880  0.0337  0.3217   795.2124  0.134838 -325.794624 -325.786111 -325.785167 -325.826809  30.144 -1512.213231 -1521.091229 -1529.982404 -1407.786321
1168      gdb_1169                   CC(N)(CN)C#N       4.00867    1.868040    1.758710   4.8411   60.78 -0.2500  0.0323  0.2824   796.8074  0.136974 -321.958604 -321.950266 -321.949322 -321.990496  30.270 -1454.237047 -1463.224231 -1472.115406 -1349.266087
1169      gdb_1170                   CC(N)(CO)C#N       4.10478    1.878530    1.778540   2.6311   57.56 -0.2773  0.0215  0.2988   771.8633  0.124743 -341.843027 -341.835087 -341.834143 -341.874568  28.898 -1393.982378 -1402.330758 -1410.628937 -1295.528726
1170      gdb_1171                   CC(O)(CN)C#N       4.15926    1.891260    1.766730   5.7183   57.27 -0.2710  0.0247  0.2957   777.5164  0.124491 -341.841438 -341.833463 -341.832519 -341.873087  28.987 -1392.985266 -1401.311683 -1409.609862 -1294.599385
1171      gdb_1172                   CC(O)(CO)C#C       4.22020    1.865520    1.762950   2.0516   58.82 -0.2598  0.0281  0.2879   780.1821  0.121833 -345.614760 -345.606416 -345.605472 -345.646596  30.608 -1411.617891 -1419.713385 -1428.011564 -1313.709544
1172      gdb_1173                   CC(O)(CO)C#N       4.17631    1.899720    1.778960   4.8329   53.77 -0.2852  0.0128  0.2980   757.2099  0.111582 -361.718210 -361.710311 -361.709367 -361.749815  28.405 -1327.929526 -1335.415081 -1343.120264 -1236.253598
1173      gdb_1174                   CCC(C)(C)C#C       3.78827    1.799740    1.690610   0.6494   72.99 -0.2571  0.0621  0.3192   877.1460  0.168729 -273.761967 -273.753003 -273.752059 -273.794445  33.384 -1776.658074 -1787.919978 -1798.590141 -1652.922712
1174      gdb_1175                   CCC(C)(C)C#N       3.79027    1.820650    1.712200   4.0456   67.68 -0.3113  0.0438  0.3551   852.1125  0.158537 -289.871520 -289.862881 -289.861937 -289.903922  31.282 -1696.799396 -1707.376060 -1717.453227 -1579.393717
1175      gdb_1176                   CCC(C)(N)C#N       3.87909    1.851380    1.723680   4.6215   64.23 -0.2604  0.0314  0.2918   828.7651  0.147352 -305.913756 -305.905222 -305.904277 -305.945951  30.976 -1574.698695 -1584.452067 -1593.935611 -1463.540496
1176      gdb_1177                   CCC(C)(O)C#C       4.01944    1.841160    1.712610   1.1577   65.99 -0.2629  0.0382  0.3012   834.2194  0.144853 -309.689486 -309.680724 -309.679779 -309.721766  32.264 -1594.842361 -1604.453289 -1613.936833 -1484.097691
1177      gdb_1178                   CCC(C)(O)C#N       4.02273    1.860960    1.730850   3.3517   60.86 -0.2984  0.0188  0.3172   810.3870  0.134607 -325.796840 -325.788454 -325.787509 -325.828930  30.161 -1513.603791 -1522.561482 -1531.452030 -1409.117268
1178      gdb_1179                   CC(C)(C#N)NC       3.86656    1.891260    1.779210   4.2439   64.49 -0.2392  0.0352  0.2745   817.5813  0.147030 -305.904760 -305.896212 -305.895268 -305.937107  30.736 -1569.053624 -1578.798211 -1588.282382 -1457.990806
1179      gdb_1180                   CC(C)(C#C)OC       3.92442    1.920560    1.812600   1.4882   66.27 -0.2509  0.0464  0.2972   814.5290  0.144360 -309.673807 -309.665000 -309.664056 -309.706504  31.893 -1585.003648 -1594.586338 -1604.070509 -1474.520648
1180      gdb_1181                   CC(C)(C#N)OC       3.92107    1.945000    1.836150   4.7434   61.07 -0.2748  0.0267  0.3015   790.4069  0.134047 -325.781398 -325.772892 -325.771948 -325.814076  29.887 -1503.913797 -1512.796187 -1521.687362 -1399.796249
1181      gdb_1182                   CC(C)(CO)C=O       3.37325    2.032210    1.771860   2.6858   60.30 -0.2481 -0.0231  0.2251   803.6117  0.145152 -346.864540 -346.855773 -346.854829 -346.897331  30.941 -1568.014469 -1577.621632 -1587.105803 -1457.334432
1182      gdb_1183                   CC(O)(CO)C=O       3.92303    1.940160    1.819860   3.0185   53.44 -0.2529 -0.0296  0.2233   761.0814  0.121563 -382.793238 -382.784780 -382.783836 -382.826010  29.559 -1386.938590 -1394.961920 -1403.260099 -1289.361568
1183      gdb_1184                   CCC(C)(C)C=O       3.88855    1.748160    1.692320   2.6400   67.66 -0.2455 -0.0172  0.2283   871.5557  0.168540 -310.941861 -310.932819 -310.931874 -310.975126  32.199 -1752.867325 -1764.079656 -1774.749192 -1629.369789
1184      gdb_1185                   CCC(C)(O)C=O       3.74016    1.890620    1.757070   2.8744   60.49 -0.2497 -0.0237  0.2260   819.1713  0.144499 -346.869041 -346.860113 -346.859169 -346.902288  31.318 -1570.838887 -1580.345021 -1589.829192 -1460.444994
1185      gdb_1186                   CC(C)(C=O)OC       4.31227    1.811430    1.784690   2.7111   60.58 -0.2517 -0.0256  0.2262   811.4140  0.144209 -346.857623 -346.848665 -346.847721 -346.892209  30.810 -1563.673989 -1573.161298 -1582.645469 -1454.120331
1186      gdb_1187                    CC(C)(CO)CO       4.34167    1.636600    1.630650   2.6199   63.41 -0.2604  0.0669  0.3272   871.3942  0.168887 -348.048844 -348.039503 -348.038559 -348.081890  33.492 -1683.324268 -1694.348346 -1705.018509 -1559.433284
1187      gdb_1188                    CC(CO)(CO)O       4.62576    1.699790    1.666930   3.2052   56.14 -0.2573  0.0541  0.3115   822.4301  0.146175 -383.983835 -383.975187 -383.974242 -384.016109  31.604 -1506.197303 -1515.878511 -1525.362055 -1394.936819
1188      gdb_1189                    CCC(C)(C)CC       4.08658    1.551950    1.538690   0.0668   77.42 -0.2984  0.0746  0.3730   992.1533  0.216091 -276.202384 -276.192746 -276.191802 -276.235905  35.857 -2052.338466 -2066.731639 -2079.773786 -1902.515672
1189      gdb_1190                    CCC(C)(C)CO       4.21306    1.595260    1.586080   1.3701   70.35 -0.2634  0.0710  0.3344   930.2807  0.192630 -312.126404 -312.116983 -312.116038 -312.159466  34.624 -1868.327099 -1881.078709 -1892.934237 -1731.331216
1190      gdb_1191                    CCC(C)(C)OC       3.19752    2.027480    1.757630   1.0638   70.74 -0.2456  0.0788  0.3244   886.0660  0.191831 -312.122563 -312.113075 -312.112131 -312.156051  34.466 -1865.916837 -1878.626404 -1890.482559 -1729.188273
1191      gdb_1192                    CCC(C)(CC)O       4.35126    1.608710    1.574570   1.3308   70.47 -0.2600  0.0640  0.3240   941.3580  0.192392 -312.134532 -312.125143 -312.124199 -312.167545  34.750 -1873.427492 -1886.199183 -1898.055338 -1736.400862
1192      gdb_1193                    CCC(C)(O)CO       4.51654    1.657030    1.623120   2.2650   63.37 -0.2538  0.0618  0.3155   880.3669  0.169345 -348.059242 -348.050232 -348.049288 -348.091844  33.189 -1689.849107 -1701.080890 -1711.751053 -1565.679508
1193      gdb_1194                    CC(C)(CO)OC       4.28212    1.714150    1.701860   0.3321   63.67 -0.2468  0.0710  0.3178   861.9668  0.168315 -348.044714 -348.035382 -348.034438 -348.077932  33.275 -1680.732656 -1691.762381 -1702.432545 -1556.949603
1194      gdb_1195                    CC#CCC(=O)C       8.48546    1.136740    1.021380   2.3414   66.31 -0.2392 -0.0110  0.2282  1140.7997  0.121157 -308.518356 -308.509288 -308.508344 -308.555292  29.102 -1487.799366 -1495.441171 -1503.739350 -1393.347339
1195      gdb_1196                    CC#CCC(=O)N       8.34619    1.160600    1.043240   3.2208   62.34 -0.2392  0.0298  0.2690  1094.2800  0.111076 -324.588239 -324.579399 -324.578455 -324.624091  28.741 -1383.047406 -1389.943103 -1397.648286 -1294.292533
1196      gdb_1197                     CC#CCC(C)C       6.61698    1.097910    0.993910   0.1818   76.36 -0.2402  0.0614  0.3016  1231.6811  0.169126 -273.775510 -273.766097 -273.765152 -273.810315  32.460 -1785.156428 -1796.136581 -1806.806116 -1662.881280
1197      gdb_1198                     CC#CCC(C)O       6.86594    1.101960    0.997770   1.5386   68.81 -0.2431  0.0613  0.3044  1179.2053  0.145607 -309.700675 -309.691492 -309.690548 -309.735661  31.243 -1601.863560 -1611.210306 -1620.694477 -1492.816928
1198      gdb_1199                   CC(=O)C#CC#C      10.17342    1.107550    1.005020   3.0502   71.03 -0.2627 -0.0790  0.1837  1072.1874  0.075267 -306.080007 -306.072425 -306.071481 -306.112041  25.723 -1213.416663 -1218.436735 -1224.362930 -1142.630511
1199      gdb_1200                   CC(=O)C#CC#N      10.15779    1.106530    1.004030   3.6118   62.85 -0.2917 -0.1061  0.1856  1047.2237  0.064928 -322.175807 -322.168583 -322.167638 -322.207693  23.600 -1124.927854 -1129.283394 -1134.615966 -1060.426204
1200      gdb_1201                   C#CC#CC(=O)N      11.40753    1.111340    1.012680   3.7399   66.57 -0.2572 -0.0595  0.1977  1040.5382  0.064847 -322.150234 -322.142692 -322.141748 -322.182151  25.542 -1108.880567 -1113.036559 -1118.369758 -1044.398369
1201      gdb_1202                 C(#CC(=O)N)C#N      11.37182    1.111520    1.012550   4.9028   58.96 -0.2881 -0.0871  0.2009  1014.6504  0.054698 -338.246643 -338.239603 -338.238659 -338.278067  23.314 -1020.773910 -1024.355732 -1029.095935  -962.359725
1202      gdb_1203                   CC(=O)C#CC=O       8.52608    1.083880    1.002730   2.9665   59.60 -0.2792 -0.0833  0.1958  1080.1312  0.075004 -343.243883 -343.236061 -343.235116 -343.277095  24.682 -1179.574475 -1184.443318 -1190.368885 -1109.271505
1203      gdb_1204                 C(=O)C#CC(=O)N       9.39209    1.088770    1.007820   3.6824   55.99 -0.2777 -0.0821  0.1956  1048.1109  0.064778 -359.314227 -359.306583 -359.305638 -359.347182  24.380 -1075.111797 -1079.203156 -1084.535727 -1011.024931
1204      gdb_1205                    CC(=N)OCC#C       7.81929    1.342070    1.161890   1.3863   61.55 -0.2642  0.0280  0.2923   979.6637  0.111062 -324.548763 -324.540769 -324.539825 -324.581478  27.537 -1358.275861 -1365.702430 -1373.407613 -1267.552492
1205      gdb_1206                    CC(=N)OCC#N       7.79286    1.334570    1.155890   1.9312   56.66 -0.2876 -0.0022  0.2855   957.2002  0.100521 -340.648166 -340.640573 -340.639629 -340.680495  25.531 -1272.047967 -1278.836987 -1285.949174 -1187.459754
1206      gdb_1207                    CC(=O)CCC#C       8.14069    1.178400    1.049140   2.4369   63.54 -0.2473 -0.0161  0.2312  1073.3104  0.121438 -308.511290 -308.502787 -308.501843 -308.545532  28.854 -1483.365388 -1491.361735 -1499.659914 -1387.222851
1207      gdb_1208                    CC(=O)CCC#N       8.24003    1.182950    1.054440   3.8066   58.65 -0.2662 -0.0306  0.2356  1043.3686  0.111245 -324.619773 -324.611667 -324.610723 -324.653631  26.728 -1402.835275 -1410.191563 -1417.896746 -1312.829149
1208      gdb_1209                    CC(=O)NCC#C       6.76311    1.329750    1.212230   3.2610   60.97 -0.2478  0.0243  0.2720   969.3488  0.111145 -324.575799 -324.567467 -324.566522 -324.610119  28.050 -1375.241194 -1382.455665 -1390.160221 -1285.524978
1209      gdb_1210                    CC(=O)NCC#N       6.54396    1.360720    1.263280   3.9932   55.90 -0.2684  0.0049  0.2732   925.5742  0.100838 -340.682075 -340.674173 -340.673229 -340.715661  25.984 -1293.326169 -1299.921289 -1307.033476 -1209.526735
1210      gdb_1211                    CC(=O)OCC#C       8.12805    1.337520    1.165070   1.5599   57.10 -0.2708  0.0100  0.2808   962.1235  0.098562 -344.452972 -344.444932 -344.443988 -344.486557  26.681 -1310.437085 -1316.946236 -1324.058423 -1226.997213
1211      gdb_1212                    CC(=O)OCC#N       8.18194    1.346260    1.172850   2.8236   52.25 -0.2944 -0.0087  0.2857   933.1813  0.088176 -360.557419 -360.549757 -360.548813 -360.590769  24.653 -1227.374346 -1233.231515 -1239.750706 -1150.164384
1212      gdb_1213                    C#CCCC(=O)N       8.63684    1.195010    1.064280   3.5015   59.71 -0.2492  0.0266  0.2758  1032.2971  0.111160 -324.582445 -324.573988 -324.573044 -324.617047  28.596 -1379.411619 -1386.547651 -1394.252834 -1289.872360
1213      gdb_1214                  C(CC(=O)N)C#N       8.73264    1.201300    1.069840   4.8662   54.79 -0.2672  0.0122  0.2794  1001.9371  0.100970 -340.691219 -340.683171 -340.682227 -340.725385  26.468 -1299.064112 -1305.567615 -1312.679802 -1215.628633
1214      gdb_1215                    C#CCNC(=O)N       6.40513    1.400780    1.317740   3.4698   56.57 -0.2542  0.0348  0.2890   901.0117  0.101219 -340.637067 -340.629366 -340.628422 -340.669486  27.326 -1265.083244 -1271.804493 -1278.916680 -1180.551507
1215      gdb_1216                  C(C#N)NC(=O)N       7.59637    1.325100    1.213340   4.1819   52.05 -0.2712  0.0164  0.2877   916.4423  0.090585 -356.743821 -356.736361 -356.735416 -356.776210  25.530 -1183.468169 -1189.451467 -1195.970031 -1105.294980
1216      gdb_1217                    C#CCOC(=O)N       8.77188    1.349060    1.178340   2.2526   53.03 -0.2699  0.0258  0.2957   927.3360  0.088350 -360.517106 -360.509433 -360.508489 -360.549837  26.319 -1202.077576 -1207.927842 -1214.447033 -1124.479185
1217      gdb_1218                  C(C#N)OC(=O)N       6.60328    1.486400    1.412580   4.0484   47.92 -0.2932  0.0042  0.2974   825.4474  0.078117 -376.622353 -376.615107 -376.614163 -376.655056  24.187 -1119.516844 -1124.745877 -1130.672072 -1048.278257
1218      gdb_1219                    CC(=N)OCC=O       8.27247    1.234250    1.088460   3.7148   55.90 -0.2600 -0.0304  0.2296  1021.4169  0.110553 -361.728546 -361.720380 -361.719436 -361.762670  26.574 -1334.415459 -1341.733469 -1349.438652 -1244.320227
1219      gdb_1220                    CC(=O)CCC=O       8.07012    1.102440    1.009540   3.4013   59.61 -0.2524 -0.0239  0.2285  1105.0328  0.121452 -345.688382 -345.680001 -345.679057 -345.722452  27.576 -1457.816359 -1465.888634 -1474.186813 -1361.309867
1220      gdb_1221                    CC(=O)CNC=O       7.31630    1.327360    1.139230   2.8014   55.73 -0.2515 -0.0323  0.2192   979.7722  0.111338 -361.762744 -361.754629 -361.753685 -361.797253  26.522 -1355.875012 -1363.225024 -1370.930207 -1266.021370
1221      gdb_1222                    CC(=O)COC=N       7.28478    1.462780    1.281070   4.8085   56.94 -0.2503 -0.0292  0.2210   914.0963  0.110889 -361.723581 -361.715618 -361.714674 -361.756517  26.582 -1331.299877 -1338.745271 -1346.450454 -1240.459164
1222      gdb_1223                    CC(=O)COC=O       7.36362    1.478220    1.291610   5.8203   52.25 -0.2678 -0.0366  0.2312   886.6728  0.098738 -381.627040 -381.619308 -381.618363 -381.659649  25.539 -1282.990469 -1289.692265 -1296.803824 -1198.682125
1223      gdb_1224                    CC(=O)NCC=O       7.79194    1.209040    1.122860   3.6554   56.48 -0.2523 -0.0325  0.2198  1013.9196  0.110928 -361.755719 -361.747420 -361.746476 -361.790178  26.965 -1351.466761 -1358.701312 -1366.406495 -1261.581744
1224      gdb_1225                    CC(=O)OCC=O       7.79293    1.273630    1.176280   2.8437   52.07 -0.2651 -0.0361  0.2290   965.2519  0.098284 -381.632480 -381.624442 -381.623498 -381.666952  25.619 -1286.404118 -1292.913896 -1300.026083 -1203.264823
1225      gdb_1226                  C(CC(=O)N)C=O       8.43457    1.117870    1.028110   4.4272   55.88 -0.2512 -0.0207  0.2305  1060.7893  0.111326 -361.759779 -361.751525 -361.750581 -361.793588  27.211 -1354.014447 -1361.277237 -1368.982420 -1263.721550
1226      gdb_1227                  C(C(=O)N)NC=O       7.72005    1.350610    1.157710   3.8149   51.93 -0.2479  0.0113  0.2592   938.4028  0.101186 -377.834156 -377.826233 -377.825289 -377.867960  26.196 -1252.082513 -1258.663827 -1265.776014 -1168.163852
1227      gdb_1228                    NC(=O)COC=N       7.37090    1.509770    1.303330   5.4071   53.37 -0.2487  0.0065  0.2552   870.8659  0.100973 -377.794221 -377.786515 -377.785571 -377.826926  26.112 -1227.022941 -1233.740425 -1240.852612 -1142.414647
1228      gdb_1229                  C(C(=O)N)OC=O       7.47355    1.524480    1.315470   6.7690   48.68 -0.2663 -0.0015  0.2649   843.4793  0.088725 -397.697891 -397.690381 -397.689437 -397.730237  25.122 -1178.845938 -1184.797860 -1191.317051 -1100.749932
1229      gdb_1230                  C(C=O)NC(=O)N       8.48513    1.203230    1.109870   4.2342   52.44 -0.2504 -0.0282  0.2221   990.0316  0.100843 -377.817369 -377.809642 -377.808698 -377.850060  26.379 -1241.548519 -1248.252825 -1255.365012 -1156.931441
1230      gdb_1231                  C(C=O)OC(=O)N       8.10414    1.298110    1.200180   3.9862   48.14 -0.2604 -0.0321  0.2283   923.5523  0.088066 -397.697425 -397.689752 -397.688808 -397.730742  25.275 -1178.553518 -1184.403157 -1190.922348 -1101.066824
1231      gdb_1232            [O-]C(=O)CNC=[NH2+]       8.30412    1.265150    1.134940   6.8847   55.03 -0.2424  0.0031  0.2454   970.5388  0.101616 -377.813815 -377.806412 -377.805467 -377.845845  25.706 -1239.318352 -1246.225971 -1253.337531 -1154.286490
1232      gdb_1233                    CC(C)C#CC#C       7.73860    1.097580    0.999070   1.2253   78.98 -0.2400 -0.0083  0.2318  1154.0398  0.122618 -271.339821 -271.331571 -271.330626 -271.372080  29.594 -1512.442900 -1520.598634 -1528.896186 -1415.312037
1233      gdb_1234                    CC(C)C#CC#N       7.71597    1.100360    1.001020   5.3498   71.68 -0.2826 -0.0356  0.2470  1125.1643  0.112534 -287.440932 -287.433077 -287.432133 -287.473067  27.251 -1427.286791 -1434.801211 -1442.506394 -1336.455491
1234      gdb_1235                    CC(O)C#CC#C       8.33321    1.093480    1.002260   1.3096   71.29 -0.2485 -0.0237  0.2248  1109.9975  0.098957 -307.260972 -307.252965 -307.252021 -307.293052  28.381 -1326.631210 -1333.161696 -1340.273883 -1242.502961
1235      gdb_1236                    CC(O)C#CC#N       8.33036    1.094160    1.002620   4.2762   64.11 -0.2903 -0.0509  0.2394  1082.9616  0.088846 -323.360471 -323.352878 -323.351934 -323.392392  26.035 -1240.463556 -1246.364651 -1252.883842 -1162.612907
1236      gdb_1237                    CC(C)C#CC=O       6.82142    1.093700    0.978830   3.8667   69.00 -0.2626 -0.0578  0.2048  1162.9692  0.122415 -308.505951 -308.497379 -308.496434 -308.542410  28.339 -1480.015117 -1487.968166 -1496.265718 -1385.263768
1237      gdb_1238                    CC(O)C#CC=O       6.97497    1.093110    1.008520   3.0147   61.63 -0.2706 -0.0659  0.2047  1107.6284  0.098897 -344.426799 -344.418580 -344.417636 -344.460200  27.125 -1294.013292 -1300.410119 -1307.522306 -1210.457958
1238      gdb_1239                     CC(C)CCC#C       6.41788    1.130240    1.017120   0.8640   73.77 -0.2570  0.0584  0.3154  1173.9801  0.169238 -273.762889 -273.753957 -273.753013 -273.796189  32.317 -1777.236637 -1788.518622 -1799.188785 -1654.017088
1239      gdb_1240                     CC(C)CCC#N       6.46260    1.133510    1.020000   4.2459   68.71 -0.3136  0.0381  0.3517  1144.5955  0.159120 -289.871990 -289.863454 -289.862510 -289.905076  30.158 -1697.094325 -1707.735623 -1717.812790 -1580.117863
1240      gdb_1241                     CC(C)NCC#N       6.56457    1.205130    1.076870   4.2551   65.88 -0.2467  0.0239  0.2706  1084.6075  0.147574 -305.906809 -305.898377 -305.897433 -305.939892  29.501 -1570.339390 -1580.156768 -1589.640939 -1459.738419
1241      gdb_1242                     CC(C)OCC#C       6.57424    1.252350    1.114950   1.3646   67.44 -0.2520  0.0361  0.2881  1071.2820  0.144776 -309.677968 -309.669192 -309.668248 -309.711516  30.851 -1587.614713 -1597.216855 -1606.701026 -1477.665723
1242      gdb_1243                     CC(C)OCC#N       6.60603    1.259870    1.118300   4.7243   62.39 -0.2789  0.0134  0.2923  1042.7896  0.134527 -325.784384 -325.775982 -325.775038 -325.817748  28.771 -1505.787539 -1514.735190 -1523.626365 -1402.100462
1243      gdb_1244                     CC(O)CCC#C       6.94554    1.141140    1.038880   1.4870   66.62 -0.2539  0.0595  0.3134  1119.7842  0.145642 -309.690179 -309.681525 -309.680580 -309.723169  31.127 -1595.277225 -1604.955924 -1614.439467 -1484.978086
1244      gdb_1245                     CC(O)CCC#N       7.00683    1.146970    1.044790   4.0705   61.71 -0.2840  0.0397  0.3237  1088.6368  0.135535 -325.799404 -325.791167 -325.790223 -325.832138  28.936 -1515.212724 -1524.263914 -1533.155089 -1411.130317
1245      gdb_1246                     CN(C)CCC#N       7.08814    1.175170    1.066310   4.1615   66.01 -0.2293  0.0361  0.2654  1089.5602  0.147662 -305.900638 -305.892269 -305.891325 -305.933679  28.992 -1566.467032 -1576.323943 -1585.808114 -1455.839705
1246      gdb_1247                     CC(C)CCC=O       6.35602    1.067850    0.972440   2.8513   69.10 -0.2475 -0.0181  0.2294  1207.8775  0.169116 -310.940611 -310.931655 -310.930711 -310.974733  31.088 -1752.082939 -1763.349236 -1774.019399 -1629.123178
1247      gdb_1248                     CC(C)CNC=O       5.07605    1.408890    1.312610   3.6758   65.32 -0.2497  0.0333  0.2830   981.4600  0.159125 -327.014214 -327.005570 -327.004626 -327.048002  30.198 -1649.665313 -1660.238212 -1670.315379 -1532.873338
1248      gdb_1249                     CC(C)COC=O       6.62960    1.248600    1.124720   4.0394   62.11 -0.2771  0.0095  0.2866  1052.1515  0.146269 -346.886411 -346.877908 -346.876964 -346.920050  29.086 -1581.738718 -1591.511544 -1600.995715 -1471.590809
1249      gdb_1250                     CC(C)OCC=O       6.84496    1.160460    1.038740   3.0075   62.00 -0.2546 -0.0261  0.2285  1116.4435  0.144496 -346.859384 -346.850546 -346.849601 -346.893533  29.819 -1564.779033 -1574.341642 -1583.825186 -1454.951153
1250      gdb_1251                     CC(O)CCC=O       7.00894    1.071850    0.986820   3.3221   62.23 -0.2472 -0.0172  0.2300  1156.0424  0.145583 -346.867789 -346.859151 -346.858207 -346.901440  29.855 -1570.053246 -1579.741357 -1589.225528 -1459.912866
1251      gdb_1252                     CC(O)CNC=O       6.10910    1.311420    1.132250   3.6492   58.93 -0.2474  0.0347  0.2821  1017.2473  0.135777 -362.942040 -362.933789 -362.932845 -362.975246  28.745 -1468.042245 -1477.084022 -1485.975197 -1363.999998
1252      gdb_1253                     CC(O)COC=N       6.05897    1.280380    1.176010   2.2540   59.53 -0.2565  0.0222  0.2787  1011.4441  0.134919 -362.906662 -362.898251 -362.897307 -362.940129  28.918 -1445.842232 -1454.783608 -1463.674783 -1341.963765
1253      gdb_1254                     CC(O)COC=O       6.60578    1.401650    1.230100   5.3405   55.11 -0.2709  0.0142  0.2851   945.3283  0.122847 -382.810709 -382.802647 -382.801703 -382.843261  27.823 -1397.901799 -1406.173623 -1414.471802 -1300.186725
1254      gdb_1255                    CC(=O)NC=NC       8.68692    1.193400    1.063090   2.0056   64.97 -0.2470 -0.0115  0.2355  1089.4461  0.123635 -341.878745 -341.870435 -341.869491 -341.912175  27.814 -1416.395745 -1424.511946 -1432.810125 -1319.127457
1255      gdb_1256                    CN=CNC(=O)N       9.18145    1.208910    1.076250   2.7619   61.00 -0.2419  0.0080  0.2498  1050.0042  0.113425 -357.941534 -357.933674 -357.932729 -357.973624  27.420 -1307.192236 -1314.701636 -1322.406192 -1215.460460
1256      gdb_1257                    CC(=O)OC=NC       8.80026    1.257400    1.115360   0.4550   59.47 -0.2618 -0.0183  0.2435  1036.5637  0.110723 -361.750275 -361.742143 -361.741199 -361.783306  26.801 -1348.050602 -1355.389947 -1363.095130 -1257.269502
1257      gdb_1258                    CN=COC(=O)N       9.24692    1.278720    1.131330   1.7184   55.46 -0.2585  0.0074  0.2659   996.0035  0.100338 -377.816587 -377.808630 -377.807686 -377.849065  26.581 -1241.057807 -1247.617786 -1254.729973 -1156.307069
1258      gdb_1259             NC=[NH+]CC([O-])=O       8.20044    1.273200    1.142030   7.2557   54.97 -0.2409  0.0036  0.2444   966.6252  0.101581 -377.813742 -377.806295 -377.805351 -377.845832  25.786 -1239.272544 -1246.152553 -1253.264740 -1154.278333
1259      gdb_1260                     CC(C)OC=NC       6.86865    1.182360    1.075000   2.9358   69.51 -0.2434  0.0303  0.2738  1145.7729  0.157325 -326.983087 -326.974203 -326.973259 -327.016616  30.805 -1630.132840 -1640.555137 -1650.632304 -1513.178340
1260      gdb_1261                    CC(=O)C#CCO       7.79011    1.066450    0.949100   4.7432   61.49 -0.2573 -0.0481  0.2092  1157.3028  0.098529 -344.431301 -344.422854 -344.421910 -344.465251  27.325 -1296.838337 -1303.092092 -1310.204279 -1213.627506
1261      gdb_1262                    CCC#CC(=O)C       7.25727    1.085250    0.960870   3.5208   68.51 -0.2523 -0.0439  0.2084  1200.2744  0.122360 -308.518276 -308.509654 -308.508709 -308.552603  28.531 -1487.749165 -1495.670839 -1503.968391 -1391.659967
1262      gdb_1263                    CCC#CC(=O)N       7.67229    1.097430    0.971670   3.9461   64.39 -0.2494 -0.0150  0.2344  1161.1068  0.111834 -324.588418 -324.579753 -324.578809 -324.623838  28.356 -1383.159730 -1390.165241 -1397.870424 -1294.133774
1263      gdb_1264                  C(C#CC(=O)N)O       8.30661    1.076230    0.958550   5.3033   57.35 -0.2558 -0.0193  0.2366  1120.1118  0.088062 -360.501085 -360.492639 -360.491695 -360.535345  27.150 -1192.024254 -1197.389456 -1203.908647 -1115.385325
1264      gdb_1265            [NH3+]CC#CC([O-])=O       8.07402    1.090870    0.973190   5.3628   56.69 -0.2630 -0.0392  0.2238  1111.0895  0.089488 -360.501473 -360.493727 -360.492782 -360.534734  25.671 -1192.267728 -1198.072186 -1204.590749 -1115.001917
1265      gdb_1266                     CC(C)C#CCO       6.34523    1.049330    0.942430   1.2842   70.02 -0.2409  0.0361  0.2770  1243.8513  0.145957 -309.688611 -309.679458 -309.678514 -309.724025  31.032 -1594.293291 -1603.658863 -1613.143034 -1485.515233
1266      gdb_1267                     CC(O)C#CCO       6.77332    1.025600    0.948190   1.5467   62.29 -0.2595  0.0272  0.2867  1202.0457  0.122717 -345.613895 -345.605137 -345.604193 -345.648135  29.684 -1411.075096 -1418.910801 -1427.208980 -1314.675281
1267      gdb_1268                     CCC#CC(C)C       6.00945    1.064490    0.952120   0.0880   77.09 -0.2393  0.0609  0.3002  1289.1717  0.169677 -273.773955 -273.764645 -273.763700 -273.809344  32.262 -1784.180652 -1795.225438 -1805.894973 -1662.271969
1268      gdb_1269                     CCC#CC(C)O       6.50128    1.035060    0.958690   1.8282   69.76 -0.2487  0.0417  0.2904  1252.8656  0.146030 -309.696640 -309.687536 -309.686592 -309.733027  31.088 -1599.331561 -1608.727881 -1618.212052 -1491.164069
1269      gdb_1270                     CC(C)N=COC       6.76899    1.137460    1.047860   2.7971   69.80 -0.2473  0.0246  0.2719  1172.7453  0.157390 -326.978724 -326.969665 -326.968721 -327.012811  30.839 -1627.395018 -1637.707501 -1647.784668 -1510.790668
1270      gdb_1271                     CC(=N)OCCO       5.66482    1.401300    1.203230   1.2514   58.74 -0.2714  0.0271  0.2984   986.6162  0.135552 -362.917261 -362.909041 -362.908097 -362.950291  28.474 -1452.493200 -1461.554430 -1470.445605 -1348.340511
1271      gdb_1272                     CC(=O)CCCO       7.85219    1.035640    0.936030   3.8961   61.44 -0.2439 -0.0087  0.2352  1207.6711  0.145338 -346.873992 -346.864937 -346.863992 -346.908901  30.163 -1573.945684 -1583.372124 -1592.855668 -1464.594711
1272      gdb_1273                     CC(=O)NCCO       5.72993    1.358170    1.164250   3.6552   58.98 -0.2385  0.0398  0.2783  1008.3742  0.135520 -362.945811 -362.937134 -362.936190 -362.980361  29.109 -1470.408582 -1479.183040 -1488.074215 -1367.209707
1273      gdb_1274                     CC(=O)OCCO       5.88314    1.401830    1.206090   1.8227   54.39 -0.2730  0.0099  0.2829   969.3956  0.123101 -382.824468 -382.816163 -382.815219 -382.858285  27.705 -1406.535696 -1414.655035 -1422.953214 -1309.614421
1274      gdb_1275                     CCCCC(=O)C       7.52764    1.032670    0.934090   2.5767   68.54 -0.2413 -0.0069  0.2344  1271.3575  0.168818 -310.954514 -310.945247 -310.944303 -310.989533  31.440 -1760.807197 -1771.878338 -1782.548501 -1638.410311
1275      gdb_1276                     CCCCC(=O)N       7.61584    1.049540    0.954620   3.4300   64.98 -0.2427  0.0361  0.2788  1222.1374  0.158721 -327.025329 -327.016240 -327.015295 -327.060099  31.054 -1656.640075 -1666.933733 -1677.010272 -1540.464314
1276      gdb_1277                     CCCNC(=O)C       6.85074    1.166970    1.086560   3.4726   65.86 -0.2396  0.0386  0.2781  1137.2336  0.158619 -327.023352 -327.014207 -327.013263 -327.059074  30.683 -1655.399490 -1665.658007 -1675.735174 -1539.821117
1277      gdb_1278                     CCCNC(=O)N       7.59727    1.132430    1.037620   3.6036   62.09 -0.2422  0.0606  0.3028  1138.7938  0.148453 -343.084333 -343.075705 -343.074761 -343.118303  30.128 -1545.061445 -1554.755204 -1564.239375 -1434.761050
1278      gdb_1279                     CCCOC(=O)C       7.77081    1.158580    1.034090   2.0071   61.83 -0.2650  0.0200  0.2850  1145.5681  0.146096 -346.903261 -346.894413 -346.893469 -346.937865  29.339 -1592.312245 -1601.868580 -1611.352751 -1482.769882
1279      gdb_1280                     CCCOC(=O)N       8.17317    1.171640    1.045060   2.4620   57.94 -0.2640  0.0595  0.3235  1106.8366  0.135959 -362.967171 -362.958740 -362.957795 -363.000762  28.900 -1483.812174 -1492.741000 -1501.631547 -1380.011518
1280      gdb_1281             CC[NH2+]CC([O-])=O       6.15033    1.334090    1.235690   5.3151   57.48 -0.2480  0.0213  0.2693   983.9296  0.136774 -362.945907 -362.938068 -362.937124 -362.978657  27.354 -1470.468823 -1479.769133 -1488.660308 -1366.140431
1281      gdb_1282                     CCOCC(=O)C       7.69510    1.161410    1.035600   3.4626   62.56 -0.2438 -0.0092  0.2346  1145.1515  0.144657 -346.865957 -346.856961 -346.856017 -346.900596  29.766 -1568.903649 -1578.367113 -1587.851284 -1459.383249
1282      gdb_1283                     CCOCC(=O)N       7.81861    1.182760    1.056620   4.1238   58.90 -0.2453  0.0284  0.2737  1099.2691  0.134589 -362.935404 -362.926652 -362.925708 -362.969766  29.358 -1463.878096 -1472.605491 -1481.496666 -1360.561249
1283      gdb_1284             C[NH2+]CCC([O-])=O       6.16631    1.457060    1.250580   6.1962   57.97 -0.2479  0.0284  0.2763   945.5531  0.137311 -362.946707 -362.939101 -362.938157 -362.978786  26.832 -1470.970830 -1480.417350 -1489.308525 -1366.221380
1284      gdb_1285                     CC(=O)CCOC       8.05978    1.096530    0.988880   1.5782   61.93 -0.2465 -0.0117  0.2348  1175.3083  0.145053 -346.867207 -346.858197 -346.857253 -346.901901  29.661 -1569.688036 -1579.142714 -1588.626885 -1460.202148
1285      gdb_1286                     COCCC(=O)N       8.35565    1.115900    1.003540   2.5104   58.21 -0.2476  0.0319  0.2795  1129.7357  0.134737 -362.938449 -362.929470 -362.928526 -362.973821  29.405 -1465.788860 -1474.373811 -1483.264986 -1363.105798
1286      gdb_1287                   C(CC(=O)N)CO       7.94292    1.051930    0.957770   4.6000   57.85 -0.2448  0.0347  0.2796  1158.8734  0.135165 -362.944759 -362.935797 -362.934853 -362.979581  29.830 -1469.748442 -1478.344061 -1487.235236 -1366.720250
1287      gdb_1288                   C(CO)NC(=O)N       6.33957    1.331990    1.139200   4.0322   54.97 -0.2398  0.0615  0.3013   993.3409  0.125275 -379.006904 -378.998708 -378.997764 -379.040130  28.576 -1360.140818 -1368.327928 -1376.626107 -1262.488495
1288      gdb_1289                   C(COC(=O)N)O       6.16306    1.415140    1.233220   2.9228   50.55 -0.2710  0.0498  0.3209   931.3390  0.112910 -398.888473 -398.880552 -398.879608 -398.921543  27.280 -1298.095238 -1305.566360 -1313.271543 -1207.082587
1289      gdb_1290             [NH3+]CCCC([O-])=O       4.78268    1.745910    1.361450   6.8096   57.27 -0.2369  0.0368  0.2737   872.2097  0.137916 -362.952198 -362.944708 -362.943764 -362.984179  26.844 -1474.416482 -1483.935793 -1492.826968 -1369.605536
1290      gdb_1291                      CC(C)CCCO       6.28879    0.993010    0.902850   1.2990   71.46 -0.2615  0.0807  0.3422  1317.5841  0.193012 -312.126356 -312.116803 -312.115859 -312.160781  33.643 -1868.296978 -1880.965758 -1892.821913 -1732.156391
1291      gdb_1292                      CC(C)OCCO       5.06464    1.370570    1.144520   2.3094   64.84 -0.2571  0.0766  0.3337  1066.9097  0.169552 -348.051405 -348.042453 -348.041508 -348.085275  31.621 -1684.931318 -1696.199498 -1706.869033 -1561.557402
1292      gdb_1293                      CC(O)CCCO       6.89189    1.004950    0.922170   1.7364   64.63 -0.2581  0.0724  0.3304  1259.7952  0.169494 -348.052763 -348.043488 -348.042544 -348.086794  32.445 -1685.783476 -1696.848969 -1707.519132 -1562.510588
1293      gdb_1294                      CCCCC(C)C       6.08497    0.990170    0.901070   0.0577   78.70 -0.2997  0.0862  0.3858  1383.4554  0.216412 -276.206257 -276.196497 -276.195553 -276.240836  34.915 -2054.768808 -2069.085426 -2082.127573 -1905.609919
1294      gdb_1295                      CCCCC(C)O       6.54138    1.000690    0.917820   1.4237   71.61 -0.2610  0.0739  0.3349  1326.5598  0.192944 -312.133063 -312.123614 -312.122670 -312.167188  33.692 -1872.505681 -1885.239721 -1897.095876 -1736.176841
1295      gdb_1296                      CCCOC(C)C       6.28174    1.092750    0.988450   0.9066   72.30 -0.2456  0.0880  0.3336  1264.1147  0.192289 -312.128001 -312.118424 -312.117480 -312.162713  33.453 -1869.329231 -1881.982950 -1893.839105 -1733.368738
1296      gdb_1297                      CCOCC(C)C       6.23606    1.129840    1.015290   0.8536   72.37 -0.2489  0.0880  0.3370  1232.7486  0.192456 -312.126544 -312.117027 -312.116082 -312.160843  33.273 -1868.414950 -1881.106320 -1892.961847 -1732.195296
1297      gdb_1298                      CCOCC(C)O       5.02395    1.271430    1.240310   2.2405   64.82 -0.2572  0.0792  0.3364  1070.8534  0.169559 -348.053064 -348.044051 -348.043107 -348.086845  31.636 -1685.972356 -1697.202257 -1707.872420 -1562.542591
1298      gdb_1299                      CC(C)CCOC       6.41007    1.049510    0.950470   1.0262   72.19 -0.2495  0.0835  0.3330  1286.4754  0.192650 -312.119017 -312.109494 -312.108550 -312.153443  33.135 -1863.691690 -1876.379294 -1888.235449 -1727.551730
1299      gdb_1300                      COCCC(C)O       6.92163    1.061060    0.968420   0.4474   65.05 -0.2482  0.0717  0.3199  1230.4102  0.169192 -348.045948 -348.036728 -348.035784 -348.079973  31.914 -1681.507002 -1692.607009 -1703.277172 -1558.230349
1300      gdb_1301                   CC1(CCC1=O)C       3.24496    2.591140    2.145800   2.6086   64.27 -0.2338 -0.0164  0.2174   729.1336  0.146469 -309.738513 -309.730687 -309.729743 -309.770655  28.480 -1625.607245 -1635.805521 -1645.289692 -1514.775978
1301      gdb_1302                   CC1(CNC1=O)C       3.41126    2.589780    2.196060   3.4842   61.14 -0.2417  0.0406  0.2823   703.5296  0.136142 -325.809179 -325.801570 -325.800626 -325.840507  27.589 -1521.346625 -1530.791890 -1539.683065 -1416.381939
1302      gdb_1303                   CC1(C)COC1=N       3.46915    2.575330    2.208060   2.4567   61.50 -0.2609  0.0323  0.2932   703.5227  0.136267 -325.785262 -325.777909 -325.776964 -325.816273  27.018 -1506.338492 -1515.944400 -1524.834947 -1401.174886
1303      gdb_1304                   CC1(COC1=O)C       3.50696    2.576330    2.226230   3.9969   56.57 -0.2679  0.0137  0.2816   686.7649  0.124338 -345.689766 -345.682556 -345.681612 -345.720707  25.972 -1458.684831 -1467.491920 -1475.790099 -1360.214864
1304      gdb_1305                 CC1(C(=O)CN1)C       3.34258    2.616050    2.186320   2.4752   60.92 -0.2387 -0.0216  0.2172   706.0824  0.135221 -325.778234 -325.770634 -325.769690 -325.809559  27.754 -1501.928359 -1511.379272 -1520.270447 -1396.961791
1305      gdb_1306                 CC1(C(=O)CO1)C       3.41936    2.617260    2.221860   1.0703   57.48 -0.2523 -0.0288  0.2235   688.4755  0.122413 -345.661057 -345.653514 -345.652570 -345.692435  26.937 -1440.669675 -1449.267804 -1457.565983 -1342.473929
1306      gdb_1307                   CC1(N)COC1=O       3.56803    2.638320    2.252290   4.1989   53.12 -0.2585  0.0086  0.2671   662.6069  0.113257 -361.731914 -361.724741 -361.723797 -361.762913  25.640 -1336.528909 -1344.470035 -1352.175218 -1244.472711
1307      gdb_1308                   CC1(O)CCC1=O       3.39434    2.719160    2.168120   2.0822   57.22 -0.2472 -0.0286  0.2186   682.4644  0.122791 -345.663386 -345.655772 -345.654828 -345.695098  27.353 -1442.131144 -1450.684719 -1458.982898 -1344.144986
1308      gdb_1309                   CC1(O)CNC1=O       3.54280    2.657110    2.218030   2.5062   54.09 -0.2424  0.0260  0.2684   663.4271  0.112415 -361.733362 -361.725984 -361.725040 -361.764477  26.451 -1337.437542 -1345.250029 -1352.955212 -1245.454135
1309      gdb_1310                   CC1(O)COC1=N       3.59559    2.648550    2.232280   1.4261   54.49 -0.2678  0.0185  0.2864   663.0430  0.112382 -361.709679 -361.702484 -361.701540 -361.740635  25.984 -1322.576246 -1330.503568 -1338.208751 -1230.493066
1310      gdb_1311                   CC1(O)COC1=O       3.65301    2.627960    2.238900   3.3140   49.68 -0.2625  0.0008  0.2634   648.3864  0.100436 -381.612501 -381.605481 -381.604536 -381.643329  24.923 -1273.867115 -1281.015698 -1288.127257 -1188.441178
1311      gdb_1312                    CC1(C)CCC1O       3.16662    2.525040    2.070450   1.2635   67.09 -0.2523  0.0773  0.3296   763.2153  0.170361 -310.915408 -310.907317 -310.906373 -310.946841  30.740 -1736.267830 -1748.076922 -1758.747085 -1611.620697
1312      gdb_1313                    CC1(C)OCC1O       3.37636    2.563990    2.125430   2.2041   60.07 -0.2415  0.0650  0.3065   721.5690  0.146152 -346.840635 -346.832595 -346.831651 -346.872480  29.266 -1553.013866 -1563.077228 -1572.561399 -1441.740206
1313      gdb_1314                    CC1(O)CCC1O       3.23345    2.604460    2.107150   1.0048   60.09 -0.2515  0.0751  0.3266   720.2405  0.146617 -346.844016 -346.836105 -346.835161 -346.875318  29.716 -1555.135474 -1565.279785 -1574.763956 -1443.521076
1314      gdb_1315                    CC1CCC1(C)C       3.09416    2.429140    2.006690   0.0751   74.10 -0.2775  0.0802  0.3577   813.6898  0.194083 -274.989422 -274.981221 -274.980277 -275.020859  31.786 -1919.045514 -1932.563313 -1944.419468 -1781.285953
1315      gdb_1316                    CC1CCC1(C)O       3.15426    2.510680    2.043980   1.2493   67.11 -0.2513  0.0760  0.3273   769.6888  0.170399 -310.918831 -310.910861 -310.909916 -310.950080  30.701 -1738.415793 -1750.300814 -1760.970349 -1613.653199
1316      gdb_1317                    CC1COC1(C)C       3.31117    2.455100    2.060600   1.7334   66.82 -0.2382  0.0794  0.3176   771.9296  0.169999 -310.916474 -310.908323 -310.907379 -310.948378  30.284 -1736.936754 -1748.708196 -1759.378359 -1612.585178
1317      gdb_1318                    CC1OCC1(C)C       3.31609    2.426820    2.047330   1.7442   67.01 -0.2400  0.0777  0.3176   773.9021  0.170167 -310.913156 -310.905055 -310.904111 -310.944991  30.107 -1734.854680 -1746.657496 -1757.327659 -1610.459805
1318      gdb_1319                    CC1OCC1(C)O       3.38529    2.499650    2.086050   2.3266   60.13 -0.2427  0.0662  0.3090   730.4646  0.146404 -346.840522 -346.832677 -346.831732 -346.871994  29.060 -1552.942958 -1563.128684 -1572.612228 -1441.435236
1319      gdb_1320                   CC1(C)CC1C#C       4.81793    1.848860    1.656770   0.9315   71.46 -0.2376  0.0512  0.2888   825.8861  0.146088 -272.548325 -272.540333 -272.539389 -272.579699  30.183 -1642.938416 -1653.033154 -1662.517325 -1531.881246
1320      gdb_1321                   CC1(C)CC1C#N       4.82908    1.878840    1.681180   4.3317   65.90 -0.2812  0.0318  0.3130   798.1374  0.135985 -288.657055 -288.649459 -288.648515 -288.688240  27.959 -1562.563298 -1572.017349 -1580.908524 -1457.764903
1321      gdb_1322                   CC1(C)NC1C#C       5.05633    1.848770    1.648680   1.8398   67.94 -0.2408  0.0386  0.2793   811.4787  0.134725 -288.589020 -288.581169 -288.580225 -288.620346  29.281 -1519.870724 -1529.164759 -1538.055934 -1415.160807
1322      gdb_1323                   CC1(C)NC1C#N       5.07043    1.877020    1.670080   4.9807   62.44 -0.2708  0.0174  0.2882   784.5465  0.124443 -304.696023 -304.688535 -304.687591 -304.727176  27.186 -1438.411898 -1447.044539 -1455.342718 -1339.970796
1323      gdb_1324                   CC1(C)OC1C#C       5.30937    1.862250    1.649390   1.8213   64.03 -0.2568  0.0225  0.2794   795.2723  0.121773 -308.473428 -308.465612 -308.464668 -308.504795  28.649 -1459.606642 -1468.034088 -1476.332267 -1361.660017
1324      gdb_1325                   CC1(C)OC1C#N       5.31189    1.894920    1.673090   4.0657   58.67 -0.2939 -0.0007  0.2932   767.8302  0.111446 -324.578381 -324.570922 -324.569978 -324.609576  26.587 -1376.861423 -1384.623709 -1392.328892 -1285.184240
1325      gdb_1326                   CC1(O)CC1C#C       4.95609    1.882370    1.679320   1.8006   64.02 -0.2424  0.0474  0.2898   781.1792  0.122283 -308.472221 -308.464498 -308.463553 -308.503358  29.073 -1458.849238 -1467.335043 -1475.632594 -1360.758287
1326      gdb_1327                   CC1(O)CC1C#N       4.96076    1.914790    1.705580   4.5946   58.65 -0.2794  0.0275  0.3069   753.5324  0.112066 -324.580268 -324.572915 -324.571971 -324.611244  26.907 -1378.045532 -1385.874334 -1393.579517 -1286.230925
1327      gdb_1328                   CC1(C)CC1C=O       4.56847    1.692590    1.586460   3.3742   66.52 -0.2430 -0.0155  0.2275   857.5795  0.146416 -309.727166 -309.719292 -309.718348 -309.758840  28.845 -1618.486901 -1628.655056 -1638.139227 -1507.361959
1328      gdb_1329                   CC1(CN1C=O)C       5.13228    1.841210    1.681990   3.7136   62.74 -0.2489  0.0044  0.2533   798.8288  0.135047 -325.781571 -325.773859 -325.772915 -325.813075  27.758 -1504.022356 -1513.402988 -1522.294163 -1399.168112
1329      gdb_1330                   CC1(C)NC1C=O       4.71336    1.718490    1.604280   3.3484   62.67 -0.2452 -0.0254  0.2198   835.2934  0.134951 -325.768959 -325.761205 -325.760261 -325.800600  28.058 -1496.108213 -1505.462489 -1514.353665 -1391.339938
1330      gdb_1331                   CC1(C)OC1C=O       5.05514    2.006270    1.736410   3.3635   58.98 -0.2568 -0.0411  0.2157   759.8078  0.121962 -345.650323 -345.642644 -345.641699 -345.681761  27.299 -1433.933994 -1442.446781 -1450.744332 -1335.775898
1331      gdb_1332                   CC1(O)CC1C=O       4.74434    1.717290    1.607160   4.2440   59.30 -0.2462 -0.0197  0.2265   812.5437  0.122453 -345.650338 -345.642702 -345.641758 -345.681809  27.803 -1433.943406 -1442.483176 -1450.781355 -1335.806019
1332      gdb_1333                    CC1(C)CC1CO       4.83479    1.568960    1.431700   1.3945   68.29 -0.2565  0.0789  0.3355   934.2472  0.169894 -310.906568 -310.897972 -310.897028 -310.939073  31.481 -1730.720650 -1742.212850 -1752.883013 -1606.746207
1333      gdb_1334                    CC1(C)NC1CO       5.09850    1.621250    1.470440   2.4163   64.35 -0.2428  0.0719  0.3147   897.7886  0.159218 -326.954795 -326.946552 -326.945608 -326.987117  30.220 -1612.379355 -1623.203886 -1633.281053 -1494.667452
1334      gdb_1335                    CC1(C)OC1CO       5.28106    1.630900    1.470480   2.1917   60.72 -0.2586  0.0813  0.3399   883.8784  0.146082 -346.839235 -346.830952 -346.830008 -346.871645  29.775 -1552.135354 -1562.046231 -1571.530402 -1441.216236
1335      gdb_1336                    CC1(O)CC1CO       5.01227    1.586090    1.450720   1.9707   61.14 -0.2490  0.0726  0.3217   887.3730  0.146199 -346.831139 -346.822854 -346.821910 -346.863303  30.342 -1547.055041 -1556.964663 -1566.448834 -1435.981555
1336      gdb_1337                    CCC1CC1(C)C       4.70841    1.549950    1.417190   0.1119   75.32 -0.2555  0.0888  0.3443   989.7399  0.193333 -274.987297 -274.978488 -274.977544 -275.019934  32.759 -1917.712057 -1930.848331 -1942.704486 -1780.705507
1337      gdb_1338                    CCC1CC1(C)O       4.87395    1.566120    1.435200   1.2841   68.11 -0.2454  0.0790  0.3244   942.9933  0.169716 -310.912131 -310.903647 -310.902703 -310.944406  31.592 -1734.211483 -1745.773964 -1756.444127 -1610.092713
1338      gdb_1339                    CCC1OC1(C)C       5.14634    1.606870    1.448150   1.7349   68.20 -0.2540  0.0918  0.3458   941.7371  0.169115 -310.918822 -310.910141 -310.909196 -310.951581  31.338 -1738.410146 -1749.849007 -1760.518543 -1614.595090
1339      gdb_1340                    CCN1CC1(C)C       4.77351    1.658950    1.512980   1.0894   72.35 -0.2190  0.0873  0.3063   934.0888  0.181313 -291.024232 -291.015563 -291.014619 -291.056693  31.966 -1792.284931 -1804.619875 -1815.883034 -1661.545313
1340      gdb_1341                    COC1CC1(C)C       4.90250    1.713120    1.553010   0.9650   68.75 -0.2406  0.0932  0.3339   897.6244  0.169391 -310.901659 -310.893126 -310.892182 -310.933912  31.118 -1727.640209 -1739.171941 -1749.842104 -1603.507633
1341      gdb_1342                    COC1CC1(C)O       4.12925    1.913620    1.775730   0.8854   61.08 -0.2352  0.0800  0.3153   806.1761  0.145684 -346.825562 -346.817332 -346.816388 -346.857503  29.989 -1543.555423 -1553.499558 -1562.983729 -1432.342003
1342      gdb_1343                   CC1(CC=CC1)C       4.06782    2.271950    2.168660   0.1035   71.52 -0.2344  0.0313  0.2657   746.4522  0.171964 -273.806349 -273.799098 -273.798154 -273.837017  28.498 -1804.508179 -1816.845005 -1827.515168 -1679.637025
1343      gdb_1344                   CC1(CN=CO1)C       4.31860    2.401910    2.353990   1.9532   60.01 -0.2445  0.0284  0.2729   675.5047  0.136875 -325.805017 -325.798027 -325.797083 -325.835879  25.922 -1518.734932 -1528.568626 -1537.459801 -1413.477828
1344      gdb_1345                   CC1(O)CC=CC1       4.20885    2.321200    2.195120   1.2871   64.48 -0.2376  0.0282  0.2658   704.9867  0.148286 -309.733988 -309.726958 -309.726014 -309.764570  27.395 -1622.767767 -1633.465540 -1642.949711 -1510.957586
1345      gdb_1346                   CC1(CCC=C1)C       4.07202    2.234220    2.143190   0.1198   72.21 -0.2351  0.0300  0.2651   756.1592  0.171962 -273.806375 -273.798985 -273.798041 -273.837238  28.681 -1804.524494 -1816.774097 -1827.444260 -1679.775705
1346      gdb_1347                   CC1(COC=N1)C       4.32251    2.368370    2.314330   1.4328   60.43 -0.2471  0.0256  0.2727   681.1161  0.137006 -325.800949 -325.793924 -325.792980 -325.831940  25.909 -1516.182226 -1525.993956 -1534.885131 -1411.006070
1347      gdb_1348                   CC1(C=CCO1)C       4.22070    2.367650    2.286540   1.3834   65.66 -0.2297  0.0195  0.2492   704.2269  0.147403 -309.731369 -309.724077 -309.723132 -309.762326  27.428 -1621.124321 -1631.657687 -1641.141230 -1509.549456
1348      gdb_1349                   CC1(O)CCC=C1       4.22727    2.279060    2.161410   1.3288   65.10 -0.2429  0.0236  0.2665   715.7792  0.148216 -309.733888 -309.726680 -309.725736 -309.764755  27.597 -1622.705016 -1633.291093 -1642.775264 -1511.073675
1349      gdb_1350                    CC1(CCCC1)C       3.85944    2.162370    2.073520   0.0504   73.18 -0.2969  0.0719  0.3689   796.1568  0.195833 -275.012535 -275.004678 -275.003734 -275.044138  30.228 -1933.549129 -1947.282791 -1959.138946 -1795.893735
1350      gdb_1351                    CC1(CCCO1)C       3.95366    2.286280    2.171990   1.4135   66.79 -0.2381  0.0787  0.3168   749.0613  0.171716 -310.940190 -310.932627 -310.931683 -310.971715  28.700 -1751.818758 -1763.959174 -1774.629337 -1627.229356
1351      gdb_1352                    CC1(CCOC1)C       4.03703    2.217950    2.134400   1.4972   66.33 -0.2434  0.0750  0.3184   751.5983  0.172050 -310.932716 -310.925095 -310.924151 -310.964626  28.450 -1747.128756 -1759.232777 -1769.902940 -1622.780945
1352      gdb_1353                    CC1(COCO1)C       4.16709    2.345780    2.254030   1.2671   59.62 -0.2499  0.0829  0.3328   702.5650  0.147852 -346.863396 -346.856044 -346.855099 -346.894725  27.023 -1567.296599 -1577.791687 -1587.275230 -1455.699143
1353      gdb_1354                    CC1(OCCO1)C       4.10869    2.423890    2.324180   0.7558   59.97 -0.2478  0.0851  0.3329   696.1070  0.147486 -346.868661 -346.861257 -346.860313 -346.900146  27.271 -1570.600434 -1581.062891 -1590.547062 -1459.100870
1354      gdb_1355                    CC1(CCCC1)O       4.04236    2.232260    2.089540   1.2861   66.51 -0.2594  0.0680  0.3274   754.8611  0.172177 -310.942660 -310.935106 -310.934161 -310.974251  29.035 -1753.368705 -1765.514769 -1776.184305 -1628.820719
1355      gdb_1356                    CC1(O)CCOC1       4.14556    2.260510    2.136140   1.1467   59.29 -0.2458  0.0683  0.3141   713.3081  0.148460 -346.859213 -346.851913 -346.850969 -346.890853  27.268 -1564.671729 -1575.199447 -1584.683618 -1453.269428
1356      gdb_1357                  CC1(C)C(O)C1O       3.39543    2.249110    2.078700   1.9606   60.43 -0.2271  0.0562  0.2832   750.2223  0.146016 -346.833711 -346.825409 -346.824464 -346.865542  30.591 -1548.668994 -1558.567949 -1568.051492 -1437.386548
1357      gdb_1358                  CC1(O)C(O)C1O       3.43041    2.304360    2.109700   0.9839   53.19 -0.2236  0.0508  0.2745   707.3996  0.122297 -382.757521 -382.749529 -382.748585 -382.788967  29.487 -1364.525851 -1372.841600 -1381.139779 -1266.116752
1358      gdb_1359                  CC1C(C)C1(C)C       2.97117    2.216150    1.917780   0.0569   74.93 -0.2497  0.0827  0.3324   856.5319  0.192745 -274.986857 -274.977725 -274.976781 -275.019484  33.607 -1917.435953 -1930.369541 -1942.225696 -1780.423128
1359      gdb_1360                  CC1C(C)C1(C)O       3.01164    2.268720    1.942170   1.3601   67.70 -0.2379  0.0772  0.3152   813.2486  0.169222 -310.912270 -310.903513 -310.902569 -310.944426  32.405 -1734.298707 -1745.689877 -1756.360040 -1610.105263
1360      gdb_1361                  CC1C(O)C1(C)C       3.16552    2.237100    1.994180   1.2775   67.65 -0.2382  0.0724  0.3106   802.7450  0.169320 -310.911364 -310.902599 -310.901655 -310.943551  32.236 -1733.730183 -1745.116334 -1755.786497 -1609.556192
1361      gdb_1362                  CC1C(O)C1(C)O       3.18001    2.311120    2.026650   1.0529   60.53 -0.2404  0.0705  0.3109   758.5937  0.145588 -346.836423 -346.827969 -346.827025 -346.868312  31.098 -1550.370799 -1560.174372 -1569.658543 -1439.124748
1362      gdb_1363                  CC1N(C)C1(C)C       3.15608    2.262530    2.005900   1.2476   71.72 -0.2097  0.0820  0.2917   819.6085  0.180715 -291.021574 -291.012519 -291.011574 -291.054234  32.877 -1790.617012 -1802.709738 -1813.972269 -1660.002268
1363      gdb_1364                   C#CCC(=O)C#C       8.90113    1.446460    1.253730   2.9432   59.98 -0.2670 -0.0641  0.2029   873.4893  0.074543 -306.056425 -306.048920 -306.047976 -306.088350  25.907 -1198.618746 -1203.687136 -1209.613331 -1127.764195
1364      gdb_1365                   C#CCC(=O)C#N       8.92939    1.449570    1.256620   3.0728   54.62 -0.2896 -0.0944  0.1953   851.5448  0.063906 -322.155306 -322.148109 -322.147165 -322.187003  24.092 -1112.063292 -1116.435775 -1121.768974 -1047.443043
1365      gdb_1366                   C#CC(=O)CC#N       8.95139    1.457470    1.263070   5.8999   54.85 -0.2937 -0.0832  0.2104   846.9512  0.064294 -322.161948 -322.154824 -322.153880 -322.193705  23.798 -1116.231207 -1120.649498 -1125.982697 -1051.648608
1366      gdb_1367                 C(C#N)C(=O)C#N       8.97408    1.460040    1.265450   2.5898   49.53 -0.3277 -0.1151  0.2126   825.6378  0.053602 -338.257996 -338.251170 -338.250226 -338.289512  22.051 -1027.898020 -1031.614128 -1036.354331  -969.541566
1367      gdb_1368                   C#CCC(=O)C=O       6.73046    1.564570    1.279190   0.5720   53.76 -0.2571 -0.1038  0.1533   848.8185  0.074512 -343.232602 -343.225157 -343.224213 -343.264881  24.902 -1172.495546 -1177.600960 -1183.527155 -1101.607110
1368      gdb_1369                 C(C#N)C(=O)C=O       9.87340    1.368930    1.211130   4.8180   49.13 -0.2777 -0.1201  0.1575   868.7572  0.063841 -359.328735 -359.321571 -359.320626 -359.360936  22.981 -1084.215698 -1088.608261 -1093.940832 -1019.655689
1369      gdb_1370                   C#CC(=N)NC=O       7.97173    1.589110    1.324990   5.2935   57.62 -0.2552 -0.0515  0.2037   824.0097  0.077350 -339.419688 -339.412572 -339.411628 -339.451361  24.356 -1129.018585 -1134.329822 -1140.256017 -1057.389688
1370      gdb_1371                   N=C(OC=O)C#C       7.21285    1.560370    1.291310   4.1393   53.35 -0.2861 -0.0638  0.2223   833.2372  0.064516 -359.297643 -359.290682 -359.289738 -359.329189  23.293 -1064.705188 -1069.225135 -1074.558334  -999.734161
1371      gdb_1372                   N=C(OC=O)C#N       7.35474    1.557370    1.293280   2.7129   48.09 -0.3102 -0.0914  0.2188   812.3984  0.053821 -375.394844 -375.388170 -375.387226 -375.426275  21.512  -977.095519  -980.906381  -985.646584  -918.429703
1372      gdb_1373                 C(=N)NC(=N)C#N       7.00256    1.505220    1.238910   1.8946   58.92 -0.2655 -0.0703  0.1952   871.0440  0.079516 -335.632054 -335.625156 -335.624212 -335.663291  23.481 -1101.405052 -1106.852457 -1112.778652 -1029.142370
1373      gdb_1374                   C#CC(=O)NC=N       8.17957    1.593250    1.333510   5.1914   58.24 -0.2549 -0.0509  0.2040   827.4768  0.077374 -339.418028 -339.410839 -339.409895 -339.449597  24.471 -1127.976920 -1133.242348 -1139.168543 -1056.282762
1374      gdb_1375                   N=COC(=O)C#C       7.41091    1.572900    1.297510   0.8115   54.23 -0.2877 -0.0682  0.2195   836.1160  0.064727 -359.297522 -359.290584 -359.289640 -359.328928  23.195 -1064.629259 -1069.163639 -1074.496838  -999.570381
1375      gdb_1376                   N=COC(=O)C#N       7.44813    1.577440    1.301740   3.5985   48.87 -0.3116 -0.0961  0.2154   814.4597  0.054026 -375.393636 -375.386992 -375.386048 -375.424914  21.441  -976.337488  -980.167175  -984.907378  -917.575663
1376      gdb_1377                   C#CC(=O)NC=O       8.29503    1.597390    1.339450   5.7352   53.04 -0.2656 -0.0670  0.1986   805.7211  0.064901 -359.317050 -359.310041 -359.309097 -359.348520  23.417 -1076.883255 -1081.373082 -1086.706281 -1011.864538
1377      gdb_1378                 C(=O)C(=N)NC=O       8.57841    1.509030    1.283290   4.8725   51.51 -0.2619 -0.0944  0.1674   835.7589  0.077378 -376.595314 -376.588335 -376.587390 -376.627013  23.163 -1102.549628 -1107.946206 -1113.871773 -1030.681022
1378      gdb_1379                   N=C(OC=O)C=O       9.34497    1.405310    1.223270   1.2731   46.63 -0.2850 -0.1049  0.1802   858.8845  0.064513 -396.475511 -396.468528 -396.467584 -396.507758  22.248 -1039.643106 -1044.148621 -1049.481820  -974.855939
1379      gdb_1380                 C(=O)C(=N)NC=N       9.03320    1.352750    1.176560   1.1294   58.23 -0.2530 -0.0891  0.1639   919.8704  0.090171 -356.708234 -356.701138 -356.700194 -356.739716  24.141 -1161.137006 -1167.348718 -1173.867909 -1082.394667
1380      gdb_1381                 C(=O)C(=O)NC=N       8.65446    1.514920    1.289240   6.2626   52.59 -0.2514 -0.0893  0.1621   841.7272  0.077070 -376.588479 -376.581318 -376.580374 -376.620363  23.530 -1098.260604 -1103.542975 -1109.469170 -1026.508088
1381      gdb_1382                   N=COC(=O)C=O       9.27822    1.424310    1.234760   2.0651   48.04 -0.2804 -0.1056  0.1748   862.1107  0.064543 -396.470299 -396.463344 -396.462400 -396.502059  22.343 -1036.372529 -1040.895614 -1046.228813  -971.279766
1382      gdb_1383                 C(=O)C(=O)NC=O       8.80210    1.514950    1.292500   5.8384   47.28 -0.2635 -0.1036  0.1599   820.9676  0.064558 -396.486463 -396.479459 -396.478515 -396.518280  22.540 -1046.515585 -1051.007922 -1056.341120  -981.458589
1383      gdb_1384                   CC#CC(=O)C#C       5.42466    1.432840    1.141520   3.8542   65.61 -0.2660 -0.0777  0.1883   974.7892  0.075189 -306.067385 -306.059513 -306.058569 -306.101713  25.629 -1205.496245 -1210.334339 -1216.260534 -1136.149598
1384      gdb_1385                   CC#CC(=O)C#N       5.47598    1.441100    1.149040   5.2638   60.31 -0.2983 -0.1067  0.1917   950.1786  0.064536 -322.167165 -322.159590 -322.158646 -322.201365  23.824 -1119.504921 -1123.640206 -1128.973405 -1056.455327
1385      gdb_1386                   CC#CC(=O)C=O       7.48524    1.242040    1.072390   5.6058   59.26 -0.2562 -0.1058  0.1504  1019.8921  0.074732 -343.239068 -343.231079 -343.230135 -343.274271  24.832 -1176.553020 -1181.317068 -1187.243263 -1107.499419
1386      gdb_1387                    CC#CC(C)C#C       4.63524    1.404610    1.133600   0.7609   71.21 -0.2471  0.0411  0.2883  1049.7488  0.121897 -271.326117 -271.317342 -271.316398 -271.360595  29.904 -1503.843516 -1511.669809 -1519.967988 -1408.105096
1387      gdb_1388                    CC#CC(C)C#N       4.71246    1.410590    1.141260   4.1576   66.15 -0.2669  0.0204  0.2873  1024.0718  0.111627 -287.433999 -287.425591 -287.424647 -287.468115  27.836 -1422.936271 -1430.103679 -1437.808862 -1333.348066
1388      gdb_1389                    CC#CC(N)C#N       4.78166    1.419950    1.148050   5.0112   62.73 -0.2613  0.0048  0.2661   999.9589  0.100789 -303.472917 -303.464624 -303.463679 -303.507239  27.312 -1298.753495 -1305.103886 -1312.215445 -1215.671931
1389      gdb_1390                    CC#CC(O)C#C       4.77468    1.420450    1.147720   1.9816   64.01 -0.2555  0.0123  0.2678  1005.2562  0.098387 -307.245430 -307.236950 -307.236006 -307.279618  28.527 -1316.878465 -1323.112139 -1330.224326 -1234.073005
1390      gdb_1391                    CC#CC(O)C#N       4.85645    1.427220    1.155840   4.1824   59.11 -0.2796 -0.0099  0.2697   979.7650  0.088005 -323.351196 -323.343089 -323.342145 -323.384893  26.523 -1234.643410 -1240.221965 -1246.741156 -1157.907217
1391      gdb_1392                    CC#CC(C)C=O       4.88295    1.318650    1.092650   2.8947   67.12 -0.2428 -0.0256  0.2172  1070.4587  0.121760 -308.508254 -308.499391 -308.498446 -308.544744  28.802 -1481.460270 -1489.230714 -1497.528266 -1386.728374
1392      gdb_1393                    CC#CC(O)C=O       5.94279    1.311050    1.156980   2.7775   59.52 -0.2550 -0.0418  0.2133  1001.7488  0.098575 -344.431605 -344.423381 -344.422437 -344.466028  26.937 -1297.029100 -1303.422789 -1310.534976 -1214.115081
1393      gdb_1394                    CC(CC#C)C#C       6.62583    1.426840    1.229930   0.1459   68.84 -0.2592  0.0391  0.2983   942.8225  0.122016 -271.319942 -271.311759 -271.310815 -271.352034  29.706 -1499.968648 -1508.166426 -1516.464605 -1402.732991
1394      gdb_1395                    CC(CC#C)C#N       6.64720    1.438000    1.239120   3.5402   63.46 -0.2807  0.0212  0.3019   916.1111  0.111784 -287.427764 -287.419937 -287.418992 -287.459696  27.602 -1419.023752 -1426.555743 -1434.260298 -1328.065068
1395      gdb_1396                    CC(CC#N)C#C       6.64815    1.440060    1.238930   3.4211   63.59 -0.2801  0.0192  0.2994   915.1370  0.111784 -287.427777 -287.419963 -287.419019 -287.459713  27.582 -1419.031910 -1426.572058 -1434.277241 -1328.075735
1396      gdb_1397                    CC(CC#N)C#N       6.67352    1.451140    1.247980   0.6891   58.34 -0.3343  0.0003  0.3346   888.8668  0.101478 -303.533559 -303.526088 -303.525144 -303.565337  25.550 -1336.806896 -1343.673099 -1350.785286 -1252.128949
1397      gdb_1398                    NC(CC#C)C#N       6.89864    1.431280    1.242990   2.3425   60.22 -0.2691  0.0174  0.2865   901.0198  0.100805 -303.468081 -303.460314 -303.459370 -303.500018  27.234 -1295.718861 -1302.399322 -1309.511509 -1211.140688
1398      gdb_1399                    NC(CC#N)C#C       7.02872    1.462390    1.260860   3.1706   60.16 -0.2606  0.0120  0.2727   885.3082  0.100895 -303.469082 -303.461435 -303.460491 -303.500832  27.071 -1296.346998 -1303.102760 -1310.214947 -1211.651481
1399      gdb_1400                    NC(CC#N)C#N       7.03993    1.473080    1.269050   0.9885   54.96 -0.2841 -0.0074  0.2767   860.1507  0.090460 -319.573727 -319.566389 -319.565445 -319.605346  25.146 -1213.408506 -1219.468988 -1225.988179 -1135.008159
1400      gdb_1401                    OC(CC#C)C#C       7.24749    1.433960    1.248010   1.5976   61.80 -0.2606  0.0238  0.2843   904.3445  0.098290 -307.239887 -307.231905 -307.230961 -307.271909  28.479 -1313.400182 -1319.946356 -1327.058543 -1229.235538
1401      gdb_1402                    OC(CC#C)C#N       7.27191    1.443330    1.255560   2.8469   56.60 -0.2811  0.0024  0.2835   879.0547  0.087935 -323.345161 -323.337545 -323.336601 -323.376993  26.433 -1230.856393 -1236.743055 -1243.262246 -1152.949896
1402      gdb_1403                    OC(CC#N)C#C       7.32079    1.444990    1.256770   4.8335   56.70 -0.2889  0.0060  0.2949   877.2135  0.088049 -323.347275 -323.339673 -323.338729 -323.379109  26.357 -1232.182947 -1238.078395 -1244.597586 -1154.277705
1403      gdb_1404                    OC(CC#N)C#N       7.32477    1.454050    1.263600   1.4164   51.65 -0.3262 -0.0167  0.3095   852.7824  0.077649 -339.450173 -339.442938 -339.441994 -339.481796  24.360 -1148.148197 -1153.384760 -1159.310955 -1076.487924
1404      gdb_1405                    CC(CC#C)C=O       6.14001    1.378300    1.215740   2.2671   63.74 -0.2520 -0.0277  0.2243   952.1718  0.121788 -308.497008 -308.488744 -308.487800 -308.530026  28.608 -1474.403304 -1482.549626 -1490.847805 -1377.492697
1405      gdb_1406                    CC(CC#N)C=O       5.30345    1.573650    1.283050   3.0734   58.21 -0.2731 -0.0423  0.2308   884.2781  0.111624 -324.607903 -324.600119 -324.599175 -324.640346  26.382 -1395.386743 -1402.945089 -1410.650272 -1304.492692
1406      gdb_1407                    CN(CC#C)C=O       5.85547    1.501530    1.390110   3.4414   60.97 -0.2516  0.0187  0.2703   873.2450  0.111681 -324.560961 -324.553079 -324.552135 -324.593385  27.075 -1365.930216 -1373.427066 -1381.132249 -1275.024242
1407      gdb_1408                    CN(CC#N)C=O       5.91579    1.514120    1.395010   3.2465   56.22 -0.2711 -0.0013  0.2699   848.3537  0.101257 -340.665904 -340.658365 -340.657420 -340.698145  25.109 -1283.178721 -1290.001627 -1297.113186 -1198.535287
1408      gdb_1409                    OC(CC#C)C=O       5.05361    1.672600    1.330600   1.8451   55.96 -0.2675 -0.0428  0.2247   851.8114  0.098926 -344.426062 -344.418527 -344.417582 -344.457887  26.591 -1293.550818 -1300.376861 -1307.488420 -1209.006530
1409      gdb_1410                    OC(CC#N)C=O       8.22326    1.392930    1.249480   4.1242   51.87 -0.2981 -0.0634  0.2347   873.5920  0.088306 -360.529992 -360.522703 -360.521759 -360.561849  24.692 -1210.163657 -1216.254887 -1222.774078 -1132.016823
1410      gdb_1411                    CC(CC=O)C#C       6.23412    1.357200    1.187220   2.1768   63.84 -0.2529 -0.0289  0.2240   965.4502  0.121699 -308.496384 -308.488145 -308.487200 -308.529306  28.587 -1474.011738 -1482.173748 -1490.471299 -1377.040890
1411      gdb_1412                    CC(CC=O)C#N       6.26198    1.364440    1.192410   2.3599   58.72 -0.2714 -0.0443  0.2271   940.0741  0.111437 -324.603558 -324.595663 -324.594719 -324.636362  26.519 -1392.660217 -1400.148909 -1407.854092 -1301.992696
1412      gdb_1413                    CC(NC=O)C#C       5.12611    1.620420    1.386250   3.3200   61.02 -0.2533  0.0207  0.2740   866.1768  0.111518 -324.569051 -324.561042 -324.560098 -324.602110  27.757 -1371.006764 -1378.423920 -1386.129103 -1280.499258
1413      gdb_1414                    CC(NC=O)C#N       4.59496    1.695240    1.427720   3.6016   56.08 -0.2751  0.0010  0.2762   836.8050  0.101215 -340.674935 -340.667314 -340.666370 -340.707538  25.702 -1288.845755 -1295.617205 -1302.729392 -1204.429479
1414      gdb_1415                    CC(OC=N)C#C       4.10392    1.845060    1.340090   3.2872   61.80 -0.2661  0.0166  0.2826   877.7344  0.110882 -324.536830 -324.528812 -324.527868 -324.569522  27.634 -1350.787796 -1358.199305 -1365.904488 -1260.049995
1415      gdb_1416                    CC(OC=N)C#N       4.21935    1.837050    1.347400   3.4010   56.98 -0.2856 -0.0024  0.2832   856.4029  0.100392 -340.641240 -340.633541 -340.632597 -340.673819  25.702 -1267.701839 -1274.424343 -1281.536530 -1183.270503
1416      gdb_1417                    CC(OC=O)C#C       4.20358    1.795720    1.327150   3.9195   57.19 -0.2778 -0.0018  0.2760   865.6651  0.098627 -344.439723 -344.431893 -344.430949 -344.472302  26.632 -1302.123218 -1308.764146 -1315.876333 -1218.052072
1417      gdb_1418                    CC(OC=O)C#N       4.43147    1.737130    1.319060   4.1997   52.59 -0.3000 -0.0218  0.2782   852.8656  0.088119 -360.542928 -360.535412 -360.534468 -360.575597  24.694 -1218.281113 -1224.229898 -1230.749089 -1140.643817
1418      gdb_1419                    OC(CC=O)C#C       6.20149    1.376110    1.172490   3.1219   56.73 -0.2501 -0.0291  0.2210   939.2042  0.098184 -344.417597 -344.409600 -344.408656 -344.450338  27.355 -1288.238954 -1294.775088 -1301.887275 -1204.269465
1419      gdb_1420                    OC(CC=O)C#N       6.83202    1.378560    1.223100   1.3957   51.86 -0.2734 -0.0442  0.2293   895.0568  0.087782 -360.522940 -360.515346 -360.514402 -360.555317  25.280 -1205.738463 -1211.638303 -1218.157494 -1127.917935
1420      gdb_1421                    CC(CC=O)C=O       5.84332    1.347640    1.177660   0.5858   59.36 -0.2545 -0.0412  0.2133   963.3698  0.121569 -345.674176 -345.665811 -345.664867 -345.708280  27.478 -1448.901966 -1456.984282 -1465.282461 -1352.416809
1421      gdb_1422                    CC(NC=O)C=O       5.21291    1.542670    1.366110   2.8630   56.21 -0.2550 -0.0361  0.2190   873.0684  0.111520 -361.749428 -361.741505 -361.740560 -361.782464  26.513 -1347.519102 -1354.989596 -1362.694152 -1256.741140
1422      gdb_1423                    CC(OC=N)C=O       6.80451    1.371440    1.199420   3.0597   57.05 -0.2654 -0.0409  0.2245   945.7892  0.110468 -361.716824 -361.708768 -361.707823 -361.750142  26.639 -1327.059798 -1334.446834 -1342.151390 -1236.458794
1423      gdb_1424                    CC(OC=O)C=O       6.56078    1.381590    1.199230   2.3722   52.52 -0.2745 -0.0483  0.2262   924.2222  0.098321 -381.619786 -381.611962 -381.611018 -381.652734  25.598 -1278.438518 -1285.082584 -1292.194771 -1194.342900
1424      gdb_1425                    CN(CC=O)C=O       6.84248    1.350750    1.221090   1.2395   56.52 -0.2525 -0.0456  0.2069   929.0995  0.111234 -361.739999 -361.732075 -361.731131 -361.772962  26.121 -1341.602319 -1349.072186 -1356.777369 -1250.778549
1425      gdb_1426                    OC(CC=O)C=O       7.64386    1.312240    1.178480   1.7229   52.54 -0.2569 -0.0521  0.2048   928.2898  0.098600 -381.602419 -381.594748 -381.593803 -381.635231  25.572 -1267.540570 -1274.280644 -1281.392203 -1183.359610
1426      gdb_1427                    CC(=NC)NC=O       7.13815    1.512050    1.267070   1.7589   64.29 -0.2468 -0.0119  0.2349   918.5395  0.123886 -341.869641 -341.861452 -341.860508 -341.902708  27.579 -1410.682903 -1418.875033 -1427.173212 -1313.186829
1427      gdb_1428                    CC(=NC)OC=O       5.32943    1.594160    1.253720   4.3756   58.19 -0.2587 -0.0171  0.2416   919.9046  0.110524 -361.742598 -361.734326 -361.733382 -361.775876  27.020 -1343.233215 -1350.484709 -1358.189892 -1252.607110
1428      gdb_1429                    CN=C(N)NC=O       7.79216    1.572520    1.321880   0.6445   59.34 -0.2264 -0.0086  0.2178   871.8481  0.113649 -357.934562 -357.926897 -357.925953 -357.966316  26.863 -1302.817243 -1310.449008 -1318.154191 -1210.874624
1429      gdb_1430                    CN=CN(C)C=O       7.82841    1.349480    1.167750   2.6154   65.22 -0.2485 -0.0124  0.2360   986.4866  0.124114 -341.865386 -341.857379 -341.856435 -341.897658  27.096 -1408.012852 -1416.319188 -1424.617367 -1310.017909
1430      gdb_1431                    CC#CC(=O)CO       7.85448    1.160980    1.024380   4.7561   61.12 -0.2543 -0.0448  0.2095  1092.0540  0.098324 -344.433499 -344.424896 -344.423952 -344.469488  27.439 -1298.217602 -1304.373465 -1311.485652 -1216.286262
1431      gdb_1432                    CCC(=O)C#CC       7.74358    1.148780    1.019180   3.4237   68.17 -0.2525 -0.0431  0.2094  1147.9697  0.121957 -308.519863 -308.511019 -308.510074 -308.555880  28.716 -1488.745022 -1496.527389 -1504.824940 -1393.716314
1432      gdb_1433                    CC#CC(=O)NC       7.91069    1.191220    1.048960   3.9779   65.82 -0.2485 -0.0131  0.2354  1103.5560  0.111591 -324.584824 -324.576046 -324.575102 -324.620157  28.038 -1380.904463 -1387.839065 -1395.544248 -1291.823913
1433      gdb_1434                    CC#CC(=O)OC       8.61868    1.213270    1.077910   2.2415   61.53 -0.2644 -0.0302  0.2341  1066.4659  0.099338 -344.459234 -344.450882 -344.449937 -344.494330  26.489 -1314.366546 -1320.679914 -1327.791474 -1231.874841
1434      gdb_1435                    CCC(=O)CC#C       8.67621    1.304470    1.159140   2.7209   63.33 -0.2479 -0.0146  0.2334  1004.0902  0.121391 -308.507220 -308.498741 -308.497797 -308.541286  28.912 -1480.811426 -1488.822833 -1497.121012 -1384.558448
1435      gdb_1436                    CCC(=O)CC#N       8.78603    1.311350    1.165460   5.6727   58.49 -0.2718 -0.0345  0.2373   976.7854  0.111155 -324.614082 -324.605970 -324.605025 -324.648331  26.819 -1399.264121 -1406.616644 -1414.321200 -1309.503351
1436      gdb_1437                    CNC(=O)CC#C       4.60665    1.814120    1.322930   3.1768   60.60 -0.2452  0.0320  0.2772   872.5536  0.111633 -324.578146 -324.570004 -324.569059 -324.611188  27.842 -1376.713958 -1384.047656 -1391.752211 -1286.195785
1437      gdb_1438                    CNC(=O)CC#N       4.63736    1.839870    1.339240   1.1437   55.82 -0.2683  0.0125  0.2807   844.3381  0.101276 -340.684749 -340.676921 -340.675977 -340.717783  25.845 -1295.004128 -1301.645684 -1308.757871 -1210.858309
1438      gdb_1439                    COC(=O)CC#C       9.37456    1.395730    1.233380   2.0283   56.09 -0.2674  0.0102  0.2776   921.1028  0.098887 -344.450127 -344.442124 -344.441180 -344.483374  26.660 -1308.651822 -1315.184190 -1322.296377 -1224.999852
1439      gdb_1440                    COC(=O)CC#N       9.46544    1.404750    1.242090   5.3249   51.37 -0.2970 -0.0094  0.2877   893.6806  0.088598 -360.556344 -360.548709 -360.547764 -360.589378  24.617 -1226.699774 -1232.573886 -1239.092449 -1149.291519
1440      gdb_1441                    C#CCC(=O)CO       8.90421    1.310440    1.169820   4.0300   56.49 -0.2491 -0.0164  0.2327   951.6106  0.097813 -344.419977 -344.411819 -344.410875 -344.453080  27.616 -1289.732425 -1296.167530 -1303.279717 -1205.990094
1441      gdb_1442                  C(C#N)C(=O)CO       9.01403    1.317320    1.176430   6.6869   51.75 -0.2738 -0.0366  0.2372   924.4802  0.087505 -360.526364 -360.518564 -360.517620 -360.559368  25.548 -1207.887054 -1213.657627 -1220.176818 -1130.459974
1442      gdb_1443                    CCC(=N)NC=O       7.65509    1.451240    1.238510   4.5508   59.79 -0.2511 -0.0189  0.2322   938.2088  0.125042 -341.875439 -341.867667 -341.866722 -341.907737  26.874 -1414.321200 -1422.775001 -1431.072553 -1316.342572
1443      gdb_1444                    CCC(=O)CC=O       6.35729    1.289070    1.188800   2.6304   59.13 -0.2494 -0.0377  0.2117  1001.3994  0.121749 -345.687338 -345.679064 -345.678120 -345.721263  27.528 -1457.161239 -1465.300658 -1473.598837 -1360.563759
1444      gdb_1445                    CCC(=O)NC=N       8.91120    1.273510    1.129740   1.6873   62.00 -0.2577 -0.0145  0.2432  1021.8850  0.124828 -341.882531 -341.874536 -341.873592 -341.915713  27.187 -1418.771494 -1427.085360 -1435.383539 -1321.347584
1445      gdb_1446                    CCC(=O)NC=O       7.94852    1.436930    1.235420   5.5391   56.25 -0.2499 -0.0281  0.2218   931.5737  0.111916 -361.769162 -361.761227 -361.760283 -361.802200  26.378 -1359.902364 -1367.365329 -1375.070512 -1269.125657
1446      gdb_1447                    CCC(=O)OC=N       9.03483    1.331730    1.177380   1.0736   57.05 -0.2756 -0.0216  0.2539   977.6157  0.111738 -361.754136 -361.746252 -361.745308 -361.787064  26.215 -1350.473414 -1357.968382 -1365.673565 -1259.627681
1447      gdb_1448                    CNC(=O)CC=O       6.67183    1.331950    1.217400   3.7723   56.27 -0.2481 -0.0266  0.2215   961.1479  0.111551 -361.754326 -361.746142 -361.745197 -361.788061  26.774 -1350.592641 -1357.899356 -1365.603911 -1260.253308
1448      gdb_1449                    CNC(=O)NC=N       4.45742    2.071420    1.426930   3.1627   57.59 -0.2430 -0.0007  0.2423   817.1290  0.114527 -357.944802 -357.937131 -357.936187 -357.977356  26.071 -1309.242935 -1316.870935 -1324.576118 -1217.802324
1449      gdb_1450                    CNC(=O)NC=O       8.17800    1.496310    1.288690   6.3330   53.67 -0.2511 -0.0073  0.2438   884.9329  0.101046 -377.826580 -377.818602 -377.817658 -377.859713  26.010 -1247.328505 -1253.875306 -1260.987493 -1162.988785
1450      gdb_1451                    CNC(=O)OC=N       9.32708    1.387820    1.217360   2.2159   54.60 -0.2680  0.0052  0.2731   932.7949  0.101303 -377.815601 -377.807799 -377.806855 -377.848312  25.520 -1240.439083 -1247.096326 -1254.208513 -1155.834555
1451      gdb_1452                    COC(=N)NC=O       4.77663    2.053980    1.449440   2.7669   54.27 -0.2591 -0.0098  0.2493   794.6570  0.101327 -377.797879 -377.790330 -377.789386 -377.830464  25.276 -1229.318369 -1236.134372 -1243.246559 -1144.634774
1452      gdb_1453                    COC(=O)CC=O       7.58711    1.332230    1.218320   2.9146   51.96 -0.2593 -0.0321  0.2272   939.3653  0.099054 -381.630205 -381.622324 -381.621379 -381.663568  25.402 -1284.976535 -1291.584832 -1298.696391 -1201.141332
1453      gdb_1454                    COC(=O)NC=N       8.38323    1.549880    1.318910   3.9863   54.05 -0.2548 -0.0008  0.2540   869.7872  0.101505 -377.807580 -377.799863 -377.798919 -377.840129  25.320 -1235.405834 -1242.116415 -1249.228602 -1150.699649
1454      gdb_1455                    COC(=O)NC=O       8.49953    1.554210    1.324920   4.8191   49.43 -0.2648 -0.0190  0.2458   847.1845  0.089124 -397.707881 -397.700373 -397.699429 -397.740254  24.238 -1185.114752 -1191.067930 -1197.587121 -1107.035690
1455      gdb_1456                  C(C(=O)NC=O)N       8.09329    1.434880    1.235800   4.4142   52.59 -0.2460 -0.0325  0.2135   903.9591  0.101317 -377.811306 -377.803457 -377.802513 -377.844248  25.834 -1237.743932 -1244.371682 -1251.483869 -1153.284358
1456      gdb_1457                    NCC(=O)OC=N       9.14031    1.330980    1.177200   1.2698   53.28 -0.2567 -0.0254  0.2313   950.0920  0.101077 -377.795528 -377.787720 -377.786776 -377.828332  25.722 -1227.843095 -1234.496573 -1241.608760 -1143.296925
1457      gdb_1458                  C(C(=N)NC=O)O       7.92611    1.491370    1.265100   4.2680   52.88 -0.2676 -0.0340  0.2336   871.8632  0.101727 -377.799358 -377.792122 -377.791178 -377.830934  25.093 -1230.246455 -1237.258868 -1244.371055 -1144.929704
1458      gdb_1459                  C(C=O)C(=O)CO       6.35201    1.313680    1.201780   3.4324   52.38 -0.2521 -0.0406  0.2114   944.5711  0.098102 -381.600777 -381.592770 -381.591825 -381.634359  26.249 -1266.510200 -1273.039431 -1280.150990 -1182.812422
1459      gdb_1460                  C(C(=O)NC=N)O       8.19310    1.440030    1.234260   6.3213   54.16 -0.2411 -0.0115  0.2296   904.6652  0.100495 -377.780670 -377.772672 -377.771728 -377.814079  26.269 -1218.519567 -1225.053818 -1232.166005 -1134.353039
1460      gdb_1461                  C(C(=O)NC=O)O       8.30634    1.442920    1.238930   6.8724   49.53 -0.2525 -0.0299  0.2225   881.9452  0.088083 -397.680771 -397.673011 -397.672066 -397.713681  25.203 -1168.102983 -1173.898029 -1180.416593 -1090.360893
1461      gdb_1462                    OCC(=O)OC=N       9.26855    1.345360    1.183480   1.4382   50.12 -0.2785 -0.0235  0.2550   924.4359  0.088035 -397.667072 -397.659391 -397.658446 -397.699608  25.013 -1159.506738 -1165.351356 -1171.869920 -1081.529959
1462      gdb_1463                     CC#CC(C)CO       6.07246    1.156860    1.015560   1.4622   69.17 -0.2426  0.0614  0.3040  1159.9415  0.145766 -309.695742 -309.686400 -309.685456 -309.731225  31.269 -1598.768058 -1608.015030 -1617.499201 -1490.033298
1463      gdb_1464                     CC#CC(O)CO       6.83111    1.156600    1.032190   3.0776   62.31 -0.2511  0.0275  0.2787  1112.4838  0.122947 -345.621773 -345.613117 -345.612173 -345.655858  29.344 -1416.018612 -1423.918322 -1432.216501 -1319.521533
1464      gdb_1465                     CCC(C)C#CC       5.72019    1.150240    1.005460   0.1229   76.63 -0.2394  0.0641  0.3035  1220.8476  0.169246 -273.773506 -273.763974 -273.763030 -273.809041  32.502 -1783.898900 -1794.804379 -1805.474542 -1662.081833
1465      gdb_1466                     CCC(O)C#CC       6.36162    1.149310    1.019690   1.8851   69.52 -0.2481  0.0411  0.2892  1175.7881  0.145641 -309.697879 -309.688604 -309.687660 -309.733049  31.297 -1600.109044 -1609.398060 -1618.882231 -1491.177875
1466      gdb_1467                     COC(C)C#CC       5.84912    1.218030    1.055480   0.9536   70.15 -0.2413  0.0476  0.2889  1146.8825  0.145042 -309.684571 -309.675226 -309.674282 -309.720180  30.902 -1591.758155 -1601.003245 -1610.487416 -1483.102461
1467      gdb_1468                     CC(CO)CC#C       6.68658    1.271170    1.150430   1.7586   66.12 -0.2590  0.0538  0.3128  1022.2116  0.145683 -309.684327 -309.675583 -309.674639 -309.717268  31.130 -1591.605042 -1601.227265 -1610.711437 -1481.275155
1468      gdb_1469                     CC(CO)CC#N       6.75500    1.280130    1.156320   4.9239   61.15 -0.2819  0.0339  0.3158   993.6555  0.135494 -325.793166 -325.784794 -325.783850 -325.825959  28.990 -1511.298323 -1520.264799 -1529.155974 -1407.252938
1469      gdb_1470                     CCC(C)CC#C       6.41145    1.252960    1.136140   0.7440   73.38 -0.2584  0.0553  0.3136  1082.5284  0.169257 -273.763068 -273.754165 -273.753221 -273.796122  32.331 -1777.348961 -1788.649144 -1799.319307 -1653.975045
1470      gdb_1471                     CCC(C)CC#N       6.47102    1.261550    1.141670   4.0941   68.29 -0.3142  0.0351  0.3493  1053.8927  0.159135 -289.872246 -289.863729 -289.862785 -289.905125  30.173 -1697.254968 -1707.908188 -1717.985355 -1580.148611
1471      gdb_1472                     CCC(O)CC#C       7.11673    1.272590    1.157930   1.7323   66.44 -0.2550  0.0489  0.3039  1037.5000  0.145446 -309.688194 -309.679442 -309.678498 -309.721182  31.246 -1594.031620 -1603.648823 -1613.132994 -1483.731225
1472      gdb_1473                     CCC(O)CC#N       7.20734    1.279620    1.163230   4.9708   61.52 -0.2866  0.0292  0.3159  1009.8534  0.135337 -325.796704 -325.788371 -325.787427 -325.829447  29.062 -1513.518450 -1522.509399 -1531.400574 -1409.441690
1473      gdb_1474                     CCN(C)CC#N       6.73840    1.335020    1.223440   4.1783   65.70 -0.2359  0.0230  0.2589   992.8362  0.147412 -305.898313 -305.889970 -305.889026 -305.931055  29.115 -1565.008074 -1574.881300 -1584.365471 -1454.193122
1474      gdb_1475                     COC(C)CC#C       3.94272    1.773320    1.310230   1.4918   66.33 -0.2505  0.0573  0.3077   937.8226  0.145061 -309.678344 -309.669535 -309.668591 -309.711717  30.835 -1587.850656 -1597.432091 -1606.916262 -1477.791853
1475      gdb_1476                     COC(C)CC#N       3.96202    1.802240    1.324960   4.4834   61.49 -0.2684  0.0366  0.3050   908.6332  0.134922 -325.787515 -325.779097 -325.778153 -325.820648  28.700 -1507.752270 -1516.689881 -1525.581056 -1403.920238
1476      gdb_1477                     OCC(O)CC#C       7.59045    1.327550    1.191940   2.0606   59.11 -0.2614  0.0396  0.3009   957.6244  0.122878 -345.614442 -345.606301 -345.605357 -345.646736  29.243 -1411.418343 -1419.641221 -1427.939400 -1313.797396
1477      gdb_1478                     OCC(O)CC#N       4.77560    1.523950    1.230690   4.2798   54.15 -0.2769  0.0295  0.3064   915.5776  0.112155 -361.717032 -361.709042 -361.708097 -361.749480  27.676 -1327.190320 -1334.618772 -1342.323327 -1236.043383
1478      gdb_1479                     CC(CO)CC=O       6.82924    1.197740    1.090190   3.2548   61.44 -0.2499 -0.0204  0.2295  1052.4737  0.145476 -346.862070 -346.853274 -346.852330 -346.895833  29.951 -1566.464522 -1576.053487 -1585.537658 -1456.394423
1479      gdb_1480                     CC(CO)NC=O       4.80946    1.589990    1.395290   4.2236   58.51 -0.2446  0.0375  0.2821   888.8399  0.135832 -362.938898 -362.930544 -362.929600 -362.972383  28.787 -1466.070612 -1475.047756 -1483.938931 -1362.203440
1480      gdb_1481                     CC(CO)OC=N       4.73370    1.554500    1.337100   3.3866   59.65 -0.2637  0.0184  0.2822   921.8074  0.135273 -362.909074 -362.900811 -362.899866 -362.942090  28.590 -1447.355784 -1456.390031 -1465.280578 -1343.194310
1481      gdb_1482                     CC(CO)OC=O       4.64037    1.551310    1.325810   3.2115   55.07 -0.2795  0.0013  0.2808   906.6144  0.122964 -382.812383 -382.804246 -382.803302 -382.845631  27.628 -1398.952249 -1407.177010 -1415.475189 -1301.673922
1482      gdb_1483                     CCC(C)CC=O       6.54277    1.188700    1.081590   2.8115   68.50 -0.2474 -0.0192  0.2282  1111.1501  0.169072 -310.940195 -310.931223 -310.930278 -310.974155  31.147 -1751.821895 -1763.078152 -1773.747687 -1628.760478
1483      gdb_1484                     CCC(C)NC=O       3.11831    1.994080    1.424190   3.6266   65.37 -0.2483  0.0344  0.2828   915.0703  0.158888 -327.016183 -327.007455 -327.006511 -327.050161  30.371 -1650.900878 -1661.421066 -1671.498233 -1534.228130
1484      gdb_1485                     CCC(C)OC=O       3.53439    1.784130    1.272930   4.0656   62.08 -0.2745  0.0105  0.2850   954.2536  0.145953 -346.890881 -346.882317 -346.881372 -346.924505  29.321 -1584.543684 -1594.278231 -1603.761774 -1474.386361
1485      gdb_1486                     CCC(O)CC=O       6.65187    1.189220    1.084670   3.2998   61.58 -0.2432 -0.0202  0.2230  1082.4836  0.145479 -346.866543 -346.857832 -346.856888 -346.900174  29.997 -1569.271370 -1578.913673 -1588.397844 -1459.118440
1486      gdb_1487                     COC(C)CC=O       4.39281    1.502900    1.197390   3.2661   61.83 -0.2412 -0.0176  0.2235   995.3581  0.144979 -346.857051 -346.848202 -346.847258 -346.891212  29.678 -1563.315054 -1572.870761 -1582.354932 -1453.494704
1487      gdb_1488                     OCC(O)CC=O       7.52643    1.240390    1.133020   1.3133   54.37 -0.2570 -0.0282  0.2288   991.1089  0.122703 -382.790027 -382.781886 -382.780942 -382.823001  28.049 -1384.923658 -1393.145909 -1401.444088 -1287.473393
1488      gdb_1489                    CCN=C(C#N)N       6.22083    1.480910    1.324270   5.0519   62.56 -0.2582 -0.0392  0.2190   906.5553  0.112923 -320.770299 -320.762347 -320.761402 -320.802525  27.740 -1336.416585 -1343.868882 -1351.573437 -1245.026174
1489      gdb_1490                    CCN=C(C=O)N       6.73710    1.417500    1.299840   2.7291   62.54 -0.2441 -0.0600  0.1841   931.9014  0.124034 -341.853650 -341.845634 -341.844690 -341.886024  28.114 -1400.648406 -1408.949095 -1417.247274 -1302.717469
1490      gdb_1491                    CCCC(=O)C#C       6.50743    1.298840    1.104680   2.6768   64.62 -0.2630 -0.0549  0.2082  1042.7723  0.122086 -308.505267 -308.497008 -308.496064 -308.538288  28.480 -1479.585901 -1487.735360 -1496.033539 -1382.677176
1491      gdb_1492                    CCCC(=O)C#N       6.53172    1.299330    1.105750   3.6593   59.35 -0.2959 -0.0845  0.2113  1020.6226  0.111499 -324.605875 -324.597918 -324.596974 -324.638709  26.677 -1394.114155 -1401.563942 -1409.269125 -1303.465460
1492      gdb_1493                    CCNC(=N)C#N       6.18346    1.419850    1.173110   3.3126   61.88 -0.2508 -0.0393  0.2115   971.1904  0.113279 -320.776082 -320.768059 -320.767115 -320.808925  27.173 -1340.045470 -1347.453213 -1355.158396 -1249.042232
1493      gdb_1494                    CCNC(=O)C#C       6.26275    1.441020    1.276090   3.6583   62.42 -0.2566 -0.0238  0.2328   937.9822  0.111771 -324.573795 -324.565700 -324.564756 -324.607477  27.757 -1373.983666 -1381.346857 -1389.052040 -1283.867099
1494      gdb_1495                    CCOC(=N)C#C       6.29547    1.487110    1.221260   0.8369   62.87 -0.2644 -0.0258  0.2386   949.7339  0.111582 -324.549529 -324.541710 -324.540766 -324.581766  27.313 -1358.756533 -1366.292916 -1373.998099 -1267.733215
1495      gdb_1496                    CCOC(=N)C#N       6.35809    1.488650    1.224680   3.1179   57.62 -0.2952 -0.0528  0.2424   927.1720  0.101091 -340.650928 -340.643430 -340.642486 -340.683012  25.405 -1273.781147 -1280.629780 -1287.741967 -1189.039194
1496      gdb_1497                    CCOC(=O)C#C       6.44742    1.490650    1.229310   1.9938   58.25 -0.2779 -0.0400  0.2379   932.2865  0.099253 -344.449852 -344.442081 -344.441137 -344.482427  26.359 -1308.479257 -1315.157208 -1322.269395 -1224.405601
1497      gdb_1498                    CCOC(=O)C#N       6.43566    1.496180    1.232680   4.3984   53.09 -0.3155 -0.0683  0.2473   910.1515  0.088721 -360.549337 -360.541876 -360.540932 -360.581768  24.526 -1222.302818 -1228.286117 -1234.805308 -1144.516175
1498      gdb_1499                    CNCC(=O)C#N       6.40989    1.463050    1.329550   2.7295   56.09 -0.2450 -0.0898  0.1552   885.6223  0.100534 -340.639366 -340.631592 -340.630648 -340.671819  25.903 -1266.525888 -1273.201328 -1280.313515 -1182.015485
1499      gdb_1500                    COCC(=O)C#C       6.89654    1.390310    1.174130   3.7987   58.42 -0.2665 -0.0582  0.2083   960.4460  0.098147 -344.411060 -344.403057 -344.402112 -344.443828  26.650 -1284.136928 -1290.669296 -1297.780856 -1200.184381
1500      gdb_1501                    COCC(=O)C#N       6.93597    1.390920    1.175710   4.0629   53.34 -0.2881 -0.0882  0.1998   938.5369  0.087438 -360.510716 -360.502986 -360.502042 -360.543333  24.938 -1198.067793 -1203.882292 -1210.401483 -1120.397867
1501      gdb_1502                    C#CC(=O)CCO       6.77844    1.310110    1.112940   1.4015   57.27 -0.2671 -0.0585  0.2086   982.9256  0.098667 -344.424745 -344.416715 -344.415771 -344.457536  27.189 -1292.724388 -1299.239814 -1306.352001 -1208.786274
1502      gdb_1503                  C(CO)C(=O)C#N       6.80956    1.310330    1.113940   3.6860   52.10 -0.2876 -0.0886  0.1989   961.0852  0.088020 -360.524672 -360.516949 -360.516005 -360.557263  25.389 -1206.825309 -1212.644200 -1219.163391 -1129.139067
1503      gdb_1504                    CCCC(=O)C=O       5.05847    1.421260    1.132500   1.1132   58.44 -0.2506 -0.0939  0.1567  1011.9019  0.122047 -345.681183 -345.672963 -345.672018 -345.714683  27.451 -1453.298921 -1461.472226 -1469.769778 -1356.434750
1504      gdb_1505                    CCNC(=N)C=O       7.86064    1.275490    1.115640   3.8249   61.31 -0.2373 -0.0671  0.1702  1025.2984  0.123944 -341.849730 -341.841583 -341.840639 -341.882735  27.725 -1398.188571 -1406.407056 -1414.705235 -1300.653592
1505      gdb_1506                    CCNC(=O)C=O       4.75431    1.620590    1.298000   2.3220   56.34 -0.2508 -0.0755  0.1753   909.7756  0.112327 -361.755045 -361.747226 -361.746281 -361.788152  26.294 -1351.043820 -1358.579575 -1366.284131 -1260.310411
1506      gdb_1507                    CCOC(=N)C=O       7.95399    1.343020    1.165710   2.5046   56.58 -0.2690 -0.0751  0.1939   977.2543  0.111841 -361.728608 -361.720898 -361.719954 -361.760927  26.086 -1334.454364 -1342.058518 -1349.763701 -1243.226478
1507      gdb_1508                    CCOC(=O)C=O       4.91691    1.672890    1.267970   1.9397   52.13 -0.2649 -0.0840  0.1809   899.3761  0.099196 -381.624797 -381.616995 -381.616050 -381.658026  25.381 -1281.582966 -1288.240836 -1295.352396 -1197.663677
1508      gdb_1509                    COCC(=O)C=O       5.32554    1.532890    1.208270   1.7598   52.47 -0.2548 -0.0984  0.1563   927.7355  0.098097 -381.586740 -381.578791 -381.577847 -381.619738  25.694 -1257.701856 -1264.267483 -1271.379670 -1173.637613
1509      gdb_1510                  C(CO)C(=O)C=O       8.64796    1.183060    1.054170   3.2106   51.45 -0.2517 -0.0952  0.1565  1020.1521  0.098310 -381.593528 -381.585475 -381.584531 -381.626781  26.260 -1261.961387 -1268.461753 -1275.573940 -1178.057159
1510      gdb_1511                     CCC(=O)CCO       8.29055    1.122230    1.012980   1.1385   60.94 -0.2446 -0.0093  0.2353  1142.8510  0.145580 -346.875201 -346.866200 -346.865256 -346.909917  30.129 -1574.704343 -1584.164668 -1593.648839 -1465.232260
1511      gdb_1512                     CCC(=O)COC       8.41075    1.185160    1.067700   3.4827   62.09 -0.2436 -0.0086  0.2350  1119.7258  0.145021 -346.861026 -346.852067 -346.851122 -346.895676  29.599 -1565.809403 -1575.296084 -1584.779627 -1456.295904
1512      gdb_1513                     CCCC(=O)CC       7.95712    1.114230    1.007460   2.4260   68.27 -0.2404 -0.0055  0.2349  1207.8040  0.168958 -310.955141 -310.945889 -310.944945 -310.990516  31.407 -1761.200645 -1772.281199 -1782.951362 -1639.027153
1513      gdb_1514                     CCCC(=O)CO       8.13874    1.119340    1.011030   3.7620   61.46 -0.2419 -0.0070  0.2349  1151.7994  0.145356 -346.868453 -346.859501 -346.858557 -346.902910  30.121 -1570.469912 -1579.960985 -1589.445156 -1460.835304
1514      gdb_1515                     CCCC(=O)NC       7.79138    1.163490    1.059190   3.3426   66.05 -0.2413  0.0381  0.2794  1147.6309  0.158899 -327.020807 -327.011740 -327.010796 -327.055427  30.574 -1653.802480 -1664.109942 -1674.187109 -1537.532592
1515      gdb_1516                     CCCC(=O)OC       8.38043    1.190460    1.069880   1.5546   61.45 -0.2674  0.0194  0.2869  1115.7103  0.146457 -346.898838 -346.890086 -346.889142 -346.933065  29.202 -1589.536773 -1599.153348 -1608.637519 -1479.757838
1516      gdb_1517                     CCC(=O)NCC       7.05860    1.256280    1.167700   3.3798   65.80 -0.2406  0.0374  0.2780  1080.9387  0.158975 -327.023478 -327.014529 -327.013585 -327.058293  30.558 -1655.478556 -1665.860065 -1675.937232 -1539.331033
1517      gdb_1518                     CCNC(=O)CO       7.34261    1.244510    1.145790   4.4501   58.99 -0.2423  0.0292  0.2715  1043.4654  0.135031 -362.935648 -362.926750 -362.925806 -362.970785  29.469 -1464.031208 -1472.666987 -1481.558162 -1361.200680
1518      gdb_1519                     CCNC(=O)NC       7.88922    1.247560    1.128040   3.5615   63.03 -0.2372  0.0669  0.3042  1078.3400  0.147875 -343.078368 -343.069385 -343.068441 -343.112828  30.187 -1541.318354 -1550.789347 -1560.273518 -1431.325439
1519      gdb_1520                     CCNC(=O)OC       7.06321    1.361060    1.271890   2.2518   58.55 -0.2487  0.0639  0.3125   985.2980  0.135762 -362.960595 -362.951948 -362.951004 -362.994963  28.628 -1479.685675 -1488.478958 -1497.370133 -1376.372593
1520      gdb_1521                     CCOC(=N)CC       7.45443    1.259440    1.106950   1.2804   65.95 -0.2566  0.0390  0.2956  1103.4198  0.158861 -326.998454 -326.989820 -326.988876 -327.031941  30.074 -1639.775771 -1650.354945 -1660.432112 -1522.794916
1521      gdb_1522                     CCOC(=N)CO       7.86826    1.270110    1.116420   2.4553   58.89 -0.2574  0.0395  0.2970  1044.6029  0.135138 -362.918463 -362.909853 -362.908909 -362.952175  28.916 -1453.247466 -1462.063967 -1470.955142 -1349.522738
1522      gdb_1523                     CCOC(=N)OC       7.95294    1.346900    1.177390   1.2128   59.05 -0.2554  0.0617  0.3171  1018.8532  0.135558 -362.923114 -362.914882 -362.913937 -362.955930  28.154 -1456.166010 -1465.219710 -1474.110257 -1351.879034
1523      gdb_1524                     CCC(=O)OCC       7.89851    1.262490    1.118590   1.8144   61.68 -0.2650  0.0212  0.2862  1083.2880  0.146280 -346.904050 -346.895328 -346.894384 -346.938388  29.302 -1592.807350 -1602.442750 -1611.926921 -1483.098069
1524      gdb_1525                     CCOC(=O)CN       7.97544    1.261360    1.117980   1.8885   57.93 -0.2448  0.0173  0.2621  1055.0356  0.135625 -362.946034 -362.937343 -362.936399 -362.980507  28.803 -1470.548516 -1479.314189 -1488.205364 -1367.301323
1525      gdb_1526                     CCOC(=O)CO       8.05116    1.273110    1.122360   3.1154   54.75 -0.2673  0.0196  0.2869  1029.4536  0.122602 -382.817123 -382.808605 -382.807661 -382.850937  28.091 -1401.926642 -1409.912322 -1418.210501 -1305.003484
1526      gdb_1527                     CCOC(=O)NC       8.11134    1.311080    1.153100   2.3745   58.97 -0.2478  0.0680  0.3158  1038.2987  0.135545 -362.962787 -362.954042 -362.953098 -362.996943  28.771 -1481.061175 -1489.792962 -1498.684137 -1377.615061
1527      gdb_1528                     CNC(=O)CCO       8.25695    1.169330    1.057250   2.2747   58.61 -0.2445  0.0350  0.2795  1087.5512  0.135431 -362.941094 -362.932206 -362.931261 -362.975697  29.342 -1467.448622 -1476.090676 -1484.981223 -1364.283005
1528      gdb_1529                     CNC(=O)COC       8.25170    1.238870    1.121580   4.1765   59.74 -0.2440  0.0287  0.2727  1063.5931  0.134805 -362.925466 -362.916581 -362.915636 -362.960229  28.848 -1457.641911 -1466.285848 -1475.176395 -1354.576695
1529      gdb_1530                     CNCC(=O)OC       6.51858    1.425470    1.328800   1.5408   57.64 -0.2248  0.0147  0.2395   947.1382  0.135676 -362.933001 -362.924518 -362.923574 -362.966437  28.321 -1462.370191 -1471.266387 -1480.157562 -1358.472271
1530      gdb_1531                     COC(=N)CCO       8.22610    1.191660    1.061480   1.3017   58.42 -0.2603  0.0340  0.2942  1074.6688  0.135571 -362.911941 -362.903488 -362.902544 -362.945269  28.714 -1449.154852 -1458.069872 -1466.961047 -1345.189161
1531      gdb_1532                     COC(=O)CCO       8.76725    1.200060    1.076730   0.3600   54.18 -0.2683  0.0158  0.2841  1051.6852  0.123040 -382.818623 -382.810101 -382.809157 -382.852503  27.932 -1402.867906 -1410.851075 -1419.149254 -1305.986164
1532      gdb_1533                     COCC(=N)OC       4.40598    1.749050    1.518220   2.1624   58.38 -0.2558  0.0201  0.2759   867.5163  0.135226 -362.897428 -362.889055 -362.888111 -362.931065  28.103 -1440.047814 -1449.013035 -1457.904210 -1336.276023
1533      gdb_1534                     COCC(=O)CO       8.63777    1.190610    1.070730   4.7834   55.28 -0.2453 -0.0110  0.2343  1065.3302  0.121404 -382.773457 -382.764788 -382.763844 -382.807335  28.328 -1374.525834 -1382.416760 -1390.714939 -1277.642837
1534      gdb_1535                     COCC(=O)OC       8.90844    1.270730    1.135920   2.6142   55.18 -0.2634  0.0163  0.2797  1030.2202  0.122535 -382.804255 -382.795769 -382.794825 -382.837895  27.427 -1393.851856 -1401.857616 -1410.155795 -1296.819512
1535      gdb_1536                   C(CO)C(=O)CO       8.55667    1.126680    1.014300   2.4739   54.13 -0.2464 -0.0109  0.2355  1088.3156  0.121890 -382.788561 -382.779744 -382.778800 -382.824214  28.864 -1384.003730 -1391.801784 -1400.099963 -1288.234561
1536      gdb_1537                     CC(CCO)C#C       5.22876    1.290600    1.086460   1.8599   66.44 -0.2590  0.0562  0.3151  1065.1416  0.145855 -309.681686 -309.672878 -309.671934 -309.714956  31.099 -1589.947791 -1599.529854 -1609.014025 -1479.824354
1537      gdb_1538                     CC(CCO)C#N       5.28370    1.295560    1.092160   5.0868   61.31 -0.2800  0.0362  0.3163  1038.6339  0.135670 -325.790444 -325.781991 -325.781047 -325.823588  28.981 -1509.590244 -1518.505892 -1527.397067 -1405.765115
1538      gdb_1539                     CCCC(C)C#C       5.08349    1.280410    1.080990   0.7621   73.74 -0.2569  0.0586  0.3155  1124.1845  0.169345 -273.762417 -273.753418 -273.752474 -273.795788  32.351 -1776.940453 -1788.180394 -1798.850557 -1653.765457
1539      gdb_1540                     CCCC(C)C#N       5.13399    1.285180    1.086380   4.1508   68.55 -0.3125  0.0391  0.3516  1097.6249  0.159202 -289.871661 -289.863021 -289.862077 -289.904897  30.226 -1696.887875 -1707.463912 -1717.541079 -1580.005539
1540      gdb_1541                     CCCC(N)C#N       5.47018    1.278440    1.097290   2.9389   65.32 -0.2685  0.0292  0.2977  1073.8323  0.148373 -305.915175 -305.906665 -305.905721 -305.948239  29.747 -1575.589130 -1585.357563 -1594.841734 -1464.976236
1541      gdb_1542                     CCCC(O)C#C       5.60552    1.281110    1.102170   1.2753   66.67 -0.2642  0.0337  0.2979  1077.1921  0.145756 -309.685872 -309.677142 -309.676198 -309.718959  31.070 -1592.574544 -1602.205552 -1611.689723 -1482.336273
1542      gdb_1543                     CCCC(O)C#N       5.63191    1.285630    1.105690   3.4606   61.63 -0.3012  0.0125  0.3136  1052.2991  0.135501 -325.792503 -325.784155 -325.783210 -325.825392  28.988 -1510.882285 -1519.863821 -1528.754369 -1406.897141
1543      gdb_1544                     CCNC(C)C#N       5.08672    1.368450    1.141530   4.4484   65.64 -0.2412  0.0307  0.2719  1045.0942  0.147668 -305.906901 -305.898386 -305.897441 -305.939991  29.680 -1570.397121 -1580.162416 -1589.645959 -1459.800542
1544      gdb_1545                     CCOC(C)C#C       4.96466    1.446040    1.191120   1.3130   67.42 -0.2520  0.0414  0.2934  1022.7847  0.144989 -309.678054 -309.669245 -309.668301 -309.711706  30.817 -1587.668679 -1597.250113 -1606.734284 -1477.784950
1545      gdb_1546                     CCOC(C)C#N       4.97699    1.454580    1.199710   4.5961   62.32 -0.2769  0.0204  0.2972   997.2425  0.134689 -325.785038 -325.776569 -325.775625 -325.818481  28.799 -1506.197930 -1515.103538 -1523.994713 -1402.560426
1546      gdb_1547                     CNCC(O)C#N       6.26668    1.346020    1.180190   5.6590   58.70 -0.2603  0.0201  0.2804   982.5598  0.125038 -341.829025 -341.821120 -341.820176 -341.861375  27.429 -1385.195997 -1393.566340 -1401.864519 -1287.250000
1547      gdb_1548                     COCC(C)C#C       5.58899    1.369500    1.159530   1.0016   67.12 -0.2581  0.0563  0.3144  1030.1686  0.145567 -309.677142 -309.668398 -309.667454 -309.710239  30.547 -1587.096390 -1596.718613 -1606.202784 -1476.864394
1548      gdb_1549                     COCC(C)C#N       5.65588    1.374480    1.165100   3.7970   62.02 -0.2737  0.0360  0.3096  1004.2344  0.135337 -325.785476 -325.777074 -325.776130 -325.818433  28.484 -1506.472779 -1515.420430 -1524.311605 -1402.530306
1549      gdb_1550                     COCC(N)C#N       4.02389    1.717180    1.278150   3.3999   58.33 -0.2689  0.0263  0.2952   925.5466  0.124531 -341.825957 -341.817654 -341.816709 -341.858960  27.997 -1383.270799 -1391.391393 -1399.688945 -1285.734566
1550      gdb_1551                     COCC(O)C#C       4.02162    1.687030    1.260320   1.8302   59.54 -0.2598  0.0296  0.2894   936.8375  0.121879 -345.596027 -345.587465 -345.586520 -345.629143  29.347 -1399.862765 -1407.821462 -1416.119013 -1302.757630
1551      gdb_1552                     COCC(O)C#N       4.07281    1.715530    1.280680   3.9450   54.67 -0.2769  0.0082  0.2851   907.1759  0.111602 -361.702143 -361.693965 -361.693021 -361.735066  27.285 -1317.847339 -1325.157818 -1332.863001 -1226.998468
1552      gdb_1553                     NC(CCO)C#N       5.63620    1.290630    1.102190   3.9247   58.01 -0.2675  0.0262  0.2937  1014.6456  0.124907 -341.834413 -341.826098 -341.825154 -341.867368  28.485 -1388.577016 -1396.690079 -1404.988258 -1291.010661
1553      gdb_1554                     OCCC(O)C#C       5.77781    1.291520    1.107450   0.4306   59.31 -0.2652  0.0309  0.2962  1018.4298  0.122288 -345.605387 -345.596848 -345.595904 -345.638373  29.818 -1405.736249 -1413.709379 -1422.007558 -1308.549538
1554      gdb_1555                     OCCC(O)C#N       5.80938    1.295990    1.111530   3.9866   54.36 -0.2801  0.0093  0.2894   993.5637  0.111993 -361.711483 -361.703327 -361.702383 -361.744271  27.734 -1323.708273 -1331.032558 -1338.737741 -1232.774688
1555      gdb_1556                     CC(CCO)C=O       5.01499    1.243250    1.063550   3.4376   61.53 -0.2471 -0.0198  0.2273  1079.6708  0.145663 -346.859809 -346.850881 -346.849937 -346.894188  29.991 -1565.045724 -1574.551858 -1584.036029 -1455.362171
1556      gdb_1557                     CCCC(C)C=O       4.79971    1.247020    1.061210   2.8143   68.84 -0.2444 -0.0176  0.2268  1136.6606  0.169183 -310.940345 -310.931255 -310.930311 -310.974739  31.221 -1751.916022 -1763.098232 -1773.768395 -1629.126943
1557      gdb_1558                     CCCC(O)C=O       6.76923    1.206550    1.097970   2.2077   62.06 -0.2727 -0.0365  0.2362  1079.2887  0.146116 -346.870614 -346.862228 -346.861283 -346.903618  29.301 -1571.825959 -1581.672203 -1591.155746 -1461.279581
1558      gdb_1559                     CCCN(C)C=O       6.07641    1.258760    1.127320   3.9066   66.31 -0.2392  0.0332  0.2724  1077.4188  0.159028 -327.009009 -327.000262 -326.999318 -327.042747  29.774 -1646.399128 -1656.907394 -1666.984561 -1529.575778
1559      gdb_1560                     CCOC(C)C=O       6.14470    1.304610    1.133240   2.8558   61.87 -0.2532 -0.0264  0.2268  1048.3564  0.144791 -346.860539 -346.851712 -346.850768 -346.894502  29.742 -1565.503806 -1575.073318 -1584.557489 -1455.559209
1560      gdb_1561                     CN(CCO)C=O       4.29846    1.686200    1.448580   3.3262   58.69 -0.2477  0.0221  0.2698   871.6170  0.135855 -362.930315 -362.922001 -362.921057 -362.963626  28.245 -1460.684702 -1469.686946 -1478.578121 -1356.708343
1561      gdb_1562                     COCC(C)C=O       4.53294    1.509570    1.204710   1.6698   61.77 -0.2529 -0.0225  0.2304   993.6912  0.145430 -346.855971 -346.847250 -346.846306 -346.889520  29.323 -1562.637345 -1572.273373 -1581.757544 -1452.432959
1562      gdb_1563                     COCC(O)C=O       5.38805    1.452480    1.219440   2.5129   54.72 -0.2645 -0.0370  0.2275   956.5572  0.122452 -382.782183 -382.774032 -382.773087 -382.815136  27.505 -1380.001478 -1388.217453 -1396.515004 -1282.538035
1563      gdb_1564                     OCCC(O)C=O       7.05593    1.213370    1.099090   1.9251   54.77 -0.2700 -0.0386  0.2314  1020.0011  0.122637 -382.790431 -382.782236 -382.781291 -382.823290  28.066 -1385.177172 -1393.365537 -1401.663088 -1287.654743
1564      gdb_1565                      CC(CO)CCO       6.24888    1.098340    0.989850   0.1428   64.09 -0.2612  0.0758  0.3370  1170.6891  0.169582 -348.046805 -348.037437 -348.036493 -348.080947  32.450 -1682.044777 -1693.051912 -1703.722076 -1558.841543
1565      gdb_1566                      CCC(C)CCO       5.89918    1.091010    0.980940   1.3242   71.22 -0.2610  0.0805  0.3416  1234.4279  0.193096 -312.124451 -312.114890 -312.113946 -312.158831  33.666 -1867.101574 -1879.765333 -1891.621488 -1730.932748
1566      gdb_1567                      CCC(C)COC       6.26736    1.160080    1.045030   0.9803   72.02 -0.2504  0.0863  0.3367  1196.1480  0.192734 -312.119596 -312.110095 -312.109151 -312.153779  33.142 -1864.055018 -1876.756427 -1888.612582 -1727.762573
1567      gdb_1568                      CCC(O)CCO       6.80381    1.099620    1.003670   0.2392   64.19 -0.2584  0.0704  0.3288  1181.6462  0.169589 -348.053386 -348.044152 -348.043208 -348.087167  32.434 -1686.174414 -1697.265635 -1707.935798 -1562.744649
1568      gdb_1569                      CCC(O)COC       4.71846    1.347930    1.113250   1.8129   64.79 -0.2568  0.0729  0.3297  1100.4745  0.169193 -348.045292 -348.036050 -348.035106 -348.079197  31.975 -1681.095356 -1692.181557 -1702.851721 -1557.743402
1569      gdb_1570                      CCCC(C)CC       5.74284    1.085310    0.977610   0.0449   78.49 -0.2976  0.0854  0.3830  1297.8598  0.216515 -276.204532 -276.194768 -276.193824 -276.239054  34.924 -2053.686355 -2068.000463 -2081.042610 -1904.491698
1570      gdb_1571                      CCCC(C)CO       6.06909    1.092870    0.986590   1.2822   71.32 -0.2624  0.0787  0.3411  1233.9153  0.192959 -312.126820 -312.117231 -312.116287 -312.161168  33.726 -1868.588143 -1881.234331 -1893.090487 -1732.399237
1571      gdb_1572                      CCCC(C)OC       4.31202    1.363270    1.106390   1.0487   71.86 -0.2476  0.0865  0.3341  1146.0763  0.192496 -312.123120 -312.113577 -312.112633 -312.157458  33.356 -1866.266359 -1878.941414 -1890.797569 -1730.071178
1572      gdb_1573                      CCCC(O)CC       6.59840    1.093870    1.000530   1.3566   71.48 -0.2611  0.0722  0.3334  1244.8852  0.192945 -312.133269 -312.123814 -312.122870 -312.167204  33.722 -1872.634948 -1885.365223 -1897.221378 -1736.186881
1573      gdb_1574                      CCCC(O)CO       6.97654    1.101940    1.007520   2.3595   64.07 -0.2553  0.0619  0.3173  1181.3562  0.170232 -348.056615 -348.047732 -348.046788 -348.089986  31.768 -1688.200640 -1699.512118 -1710.182281 -1564.513596
1574      gdb_1575                      CCOC(C)CC       3.43194    1.632120    1.195810   0.9463   71.94 -0.2462  0.0873  0.3335  1080.5854  0.192354 -312.128429 -312.118892 -312.117948 -312.162923  33.462 -1869.597805 -1882.276624 -1894.132779 -1733.500515
1575      gdb_1576                      CCOC(C)CO       4.23846    1.506900    1.273000   2.2620   64.62 -0.2529  0.0811  0.3340  1013.1638  0.169573 -348.051118 -348.042060 -348.041116 -348.085140  31.666 -1684.751223 -1695.952887 -1706.623050 -1561.472688
1576      gdb_1577                      COC(C)CCO       4.41106    1.358330    1.105290   1.8037   64.36 -0.2474  0.0804  0.3278  1090.3308  0.169201 -348.043466 -348.034159 -348.033214 -348.077616  32.093 -1679.949525 -1690.994938 -1701.664473 -1556.751310
1577      gdb_1578                      COCC(C)CO       6.56616    1.169570    1.054540   2.2837   64.88 -0.2513  0.0760  0.3273  1134.6836  0.169225 -348.040439 -348.031116 -348.030172 -348.074454  31.910 -1678.050055 -1689.085428 -1699.755591 -1554.767127
1578      gdb_1579                      COCC(C)OC       6.30058    1.241690    1.106310   0.1877   65.34 -0.2495  0.0890  0.3385  1112.8529  0.168729 -348.034975 -348.025608 -348.024664 -348.069350  31.597 -1674.621346 -1685.629109 -1696.299272 -1551.564321
1579      gdb_1580                      COCC(O)CO       7.76358    1.188880    1.083520   3.1223   57.66 -0.2586  0.0725  0.3311  1076.9996  0.146641 -383.971058 -383.962399 -383.961455 -384.004288  29.996 -1498.179620 -1507.853926 -1517.338097 -1387.519035
1580      gdb_1581                      OCCC(O)CO       7.20468    1.107150    1.011000   2.2295   56.91 -0.2576  0.0605  0.3181  1118.4464  0.146825 -383.976576 -383.967904 -383.966960 -384.009816  30.491 -1501.642215 -1511.308363 -1520.792534 -1390.987905
1581      gdb_1582                 CC(=O)C(=O)C#C       4.80833    2.149010    1.498810   0.3006   54.54 -0.2548 -0.1036  0.1512   756.6609  0.074554 -343.242553 -343.234930 -343.233986 -343.274929  25.448 -1178.739888 -1183.733605 -1189.659800 -1107.912320
1582      gdb_1583                 CC(=O)C(=O)C#N       4.84351    2.163400    1.509270   3.8243   49.26 -0.2845 -0.1344  0.1501   735.6062  0.063859 -359.339915 -359.332572 -359.331628 -359.372091  23.724 -1091.231248 -1095.511487 -1100.844686 -1026.655552
1583      gdb_1584                 C#CC(=O)C(=N)N       4.86338    2.223430    1.527470   1.8806   56.32 -0.2530 -0.0811  0.1719   735.4016  0.077006 -339.416290 -339.409078 -339.408134 -339.447459  25.653 -1126.886310 -1132.137305 -1138.063500 -1054.941148
1584      gdb_1585               C(#N)C(=O)C(=N)N       4.90408    2.248280    1.542230   5.7198   51.27 -0.2751 -0.1097  0.1654   712.3080  0.066178 -355.515622 -355.508578 -355.507633 -355.546777  24.091 -1040.613862 -1045.081099 -1050.413670  -975.037289
1585      gdb_1586                 C#CC(=O)C(=O)N       4.84199    2.243240    1.533010   0.8440   50.95 -0.2544 -0.0938  0.1606   719.4434  0.064803 -359.317823 -359.310674 -359.309730 -359.349183  24.719 -1077.368320 -1081.770295 -1087.103494 -1012.280576
1586      gdb_1587                 CC(=O)C(=O)C=O       3.90224    2.307190    1.665270   2.0069   48.54 -0.2489 -0.1149  0.1340   724.9332  0.074142 -380.412093 -380.404359 -380.403414 -380.444969  24.694 -1148.451912 -1153.375347 -1159.300915 -1077.682074
1587      gdb_1588               C(=O)C(=O)C(=N)N       5.34424    1.995110    1.453850   4.7634   50.48 -0.2472 -0.1063  0.1409   757.7211  0.076826 -376.587519 -376.580145 -376.579201 -376.619737  24.815 -1097.658196 -1102.806907 -1108.733102 -1026.115267
1588      gdb_1589               C(=O)C(=O)C(=O)N       5.41748    1.981090    1.450620   3.4036   44.64 -0.2482 -0.1217  0.1265   744.7672  0.064746 -396.486691 -396.479503 -396.478559 -396.518789  23.759 -1046.658657 -1051.035532 -1056.368731  -981.777991
1589      gdb_1590                  CC(=O)C(O)C#C       3.61348    2.328950    1.601090   2.9118   55.81 -0.2622 -0.0365  0.2257   762.1666  0.098122 -344.433140 -344.425204 -344.424260 -344.465792  27.568 -1297.992326 -1304.566738 -1311.678925 -1213.966989
1590      gdb_1591                  CC(=O)C(O)C#N       3.64822    2.368840    1.607770   3.6266   51.03 -0.2951 -0.0576  0.2375   739.2555  0.087694 -360.538112 -360.530553 -360.529608 -360.570354  25.565 -1215.259030 -1221.180832 -1227.699396 -1137.353787
1591      gdb_1592                  CC(C#C)C(C)=O       3.53406    2.299910    1.520190   2.1520   62.92 -0.2436 -0.0181  0.2255   812.1279  0.121273 -308.509454 -308.500986 -308.500042 -308.542719  29.461 -1482.213281 -1490.231591 -1498.529770 -1385.457668
1592      gdb_1593                  CC(C#C)C(N)=O       4.02057    2.237800    1.518340   3.0247   59.59 -0.2440  0.0284  0.2724   783.1030  0.111508 -324.583096 -324.575038 -324.574094 -324.615648  28.782 -1379.820127 -1387.206536 -1394.911719 -1288.994475
1593      gdb_1594                  CC(C#N)C(C)=O       3.58259    2.339850    1.520890   2.3072   58.06 -0.2691 -0.0369  0.2322   788.8930  0.110987 -324.616647 -324.608557 -324.607613 -324.649620  27.378 -1400.873682 -1408.240010 -1415.945193 -1310.312211
1594      gdb_1595                  CC(C#N)C(N)=O       3.98767    2.301410    1.538830   0.7632   54.66 -0.2683  0.0090  0.2773   756.8913  0.101264 -340.690205 -340.682538 -340.681594 -340.722425  26.680 -1298.427818 -1305.170402 -1312.282589 -1213.771206
1595      gdb_1596                  NC(=N)C(O)C#N       3.94373    2.077610    1.797940   3.8445   52.13 -0.2724 -0.0190  0.2534   721.9676  0.090046 -356.698773 -356.691376 -356.690432 -356.730362  26.030 -1155.200143 -1161.222975 -1167.742166 -1076.524947
1596      gdb_1597                  NC(=O)C(O)C#C       3.98481    2.346240    1.577050   4.0183   52.23 -0.2601  0.0068  0.2669   735.0894  0.088374 -360.505528 -360.498134 -360.497190 -360.537030  26.775 -1194.812277 -1200.837618 -1207.356809 -1116.442677
1597      gdb_1598                  NC(=O)C(O)C#N       3.95901    2.392070    1.603840   3.8481   47.50 -0.2923 -0.0144  0.2779   710.1910  0.077855 -376.610619 -376.603529 -376.602585 -376.642033  24.842 -1112.153653 -1117.480577 -1123.406772 -1040.106208
1598      gdb_1599                  NC(C#C)C(N)=O       3.97842    2.316010    1.531330   3.4126   55.87 -0.2409  0.0186  0.2595   758.8159  0.100878 -340.624424 -340.616608 -340.615664 -340.656319  28.107 -1257.149648 -1263.798733 -1270.910920 -1172.289096
1599      gdb_1600          [NH3+]C(C#C)C([O-])=O       4.14320    2.242180    1.537870   4.9929   52.08 -0.2585  0.0077  0.2663   747.7608  0.089346 -360.503506 -360.496335 -360.495391 -360.534917  25.588 -1193.543453 -1199.708729 -1206.227920 -1115.116751
1600      gdb_1601                  NC(C#N)C(N)=O       3.97309    2.369450    1.549660   2.2356   51.07 -0.2641 -0.0015  0.2626   733.7380  0.090402 -356.730212 -356.722687 -356.721743 -356.762044  26.165 -1174.928399 -1180.870909 -1187.390100 -1096.405688
1601      gdb_1602                  CC(C)C(=O)C#C       4.25383    1.976310    1.501700   2.7723   63.92 -0.2606 -0.0560  0.2046   831.5516  0.121904 -308.505543 -308.497255 -308.496311 -308.538162  29.051 -1479.759093 -1487.890355 -1496.188534 -1382.598110
1602      gdb_1603                  CC(C)C(=O)C#N       4.25463    2.007340    1.506050   3.6223   58.71 -0.2927 -0.0847  0.2080   808.9090  0.111296 -324.606491 -324.598498 -324.597553 -324.638932  27.267 -1394.500701 -1401.927897 -1409.632453 -1303.605394
1603      gdb_1604                  CC(O)C(=O)C#C       4.39295    2.058210    1.512700   3.1403   57.48 -0.2721 -0.0730  0.1991   781.4962  0.098630 -344.433172 -344.425428 -344.424484 -344.465061  27.320 -1298.012407 -1304.707300 -1311.819487 -1213.508280
1604      gdb_1605                  CC(O)C(=O)C#N       4.39025    2.081560    1.519700   1.6656   52.44 -0.2949 -0.1024  0.1925   759.8649  0.087782 -360.531172 -360.523616 -360.522672 -360.563033  25.743 -1210.904117 -1216.827802 -1223.346993 -1132.759794
1605      gdb_1606                  CN(C)C(=N)C#N       4.35423    2.235900    1.510800   3.2371   62.31 -0.2403 -0.0406  0.1997   783.7709  0.113008 -320.767064 -320.759035 -320.758091 -320.799533  26.943 -1334.386593 -1341.790572 -1349.495755 -1243.148667
1606      gdb_1607                  CN(C)C(=O)C#C       4.41507    2.204940    1.498270   3.6272   62.94 -0.2452 -0.0243  0.2210   793.6405  0.111252 -324.565412 -324.557264 -324.556320 -324.597719  27.873 -1368.723258 -1376.053191 -1383.758374 -1277.743866
1607      gdb_1608                  CN(C)C(=O)C#N       4.39622    2.244600    1.514290   5.0952   57.54 -0.2706 -0.0495  0.2211   769.1661  0.100841 -340.668108 -340.660282 -340.659338 -340.700238  25.995 -1284.561751 -1291.204562 -1298.316749 -1199.848664
1608      gdb_1609                  CC(C)C(=O)C=O       3.70769    2.111910    1.599570   1.1384   57.91 -0.2489 -0.0945  0.1544   804.4080  0.122012 -345.680996 -345.672767 -345.671823 -345.713823  28.006 -1453.181577 -1461.349234 -1469.647413 -1355.895092
1609      gdb_1610                  CC(O)C(=O)C=O       3.86878    2.225820    1.582420   0.9633   51.49 -0.2681 -0.1102  0.1579   756.6399  0.098581 -381.606362 -381.598596 -381.597651 -381.638553  26.482 -1270.014838 -1276.695298 -1283.806858 -1185.444195
1610      gdb_1611                  CN(C)C(=N)C=O       4.81982    1.949660    1.449090   3.5222   61.23 -0.2335 -0.0683  0.1652   826.9346  0.123837 -341.835805 -341.827772 -341.826828 -341.868118  27.441 -1389.450508 -1397.740529 -1406.038709 -1291.481293
1611      gdb_1612                  CN(C)C(=O)C=O       3.92544    2.379940    1.509740   2.6207   56.89 -0.2511 -0.0741  0.1770   780.1238  0.111467 -361.740208 -361.732024 -361.731080 -361.773557  26.746 -1341.733469 -1349.040184 -1356.745367 -1251.151917
1612      gdb_1613                   CC(C#N)N(C)C       3.94854    1.915680    1.647670   4.1669   64.73 -0.2273  0.0290  0.2563   833.0949  0.147068 -305.897998 -305.889567 -305.888623 -305.930279  29.885 -1564.810408 -1574.628414 -1584.112585 -1453.706175
1613      gdb_1614                   CC(C)C(C)C#C       3.57995    2.036720    1.386850   0.6217   73.10 -0.2582  0.0567  0.3149   918.1293  0.168953 -273.762938 -273.754018 -273.753074 -273.795620  32.932 -1777.267385 -1788.556900 -1799.227063 -1653.660035
1614      gdb_1615                   CC(C)C(C)C#N       3.57748    2.073440    1.401260   3.9675   67.88 -0.3121  0.0376  0.3497   892.0654  0.158750 -289.872470 -289.863888 -289.862944 -289.905050  30.839 -1697.395530 -1708.007962 -1718.085129 -1580.101547
1615      gdb_1616                   CC(C)C(N)C#N       3.94656    1.831050    1.598060   2.8133   64.35 -0.2685  0.0274  0.2960   848.8007  0.148083 -305.915530 -305.907073 -305.906129 -305.947840  30.342 -1575.811896 -1585.613587 -1595.097758 -1464.725860
1616      gdb_1617                   CC(C)C(O)C#C       4.03849    1.836980    1.593800   1.3225   65.73 -0.2636  0.0312  0.2948   851.9154  0.145386 -309.686862 -309.678138 -309.677194 -309.719333  31.694 -1593.195778 -1602.830551 -1612.314722 -1482.570961
1617      gdb_1618                   CC(C)C(O)C#N       3.72572    2.092900    1.427550   3.3111   60.92 -0.2987  0.0118  0.3105   848.3348  0.135060 -325.793904 -325.785563 -325.784619 -325.826204  29.663 -1511.761425 -1520.747354 -1529.638529 -1407.406678
1618      gdb_1619                   CC(N)C(N)C#N       3.66299    2.139660    1.435160   4.0257   60.87 -0.2381  0.0205  0.2587   839.9784  0.136902 -321.958301 -321.949936 -321.948992 -321.990593  30.065 -1454.046912 -1463.017153 -1471.908328 -1349.326955
1619      gdb_1620                   CC(O)C(C)C#C       3.03357    2.269020    1.763610   1.2181   65.63 -0.2598  0.0452  0.3050   813.0934  0.145580 -309.692389 -309.683807 -309.682863 -309.724651  31.506 -1596.664020 -1606.387899 -1615.872071 -1485.908054
1620      gdb_1621                   CC(O)C(C)C#N       3.05932    2.306220    1.778090   3.0848   60.54 -0.2839  0.0280  0.3119   790.0257  0.135329 -325.800680 -325.792432 -325.791488 -325.832828  29.453 -1516.013426 -1525.057713 -1533.948888 -1411.563298
1621      gdb_1622                   CC(O)C(N)C#N       3.83134    2.099580    1.440500   3.9686   57.69 -0.2705  0.0278  0.2983   825.7495  0.124257 -341.839596 -341.831335 -341.830390 -341.871873  29.255 -1391.829395 -1399.976344 -1408.273896 -1293.837589
1622      gdb_1623                   CC(O)C(O)C#C       3.87468    2.078720    1.435920   0.1804   59.02 -0.2530  0.0305  0.2834   831.6567  0.121518 -345.610574 -345.601986 -345.601042 -345.643073  30.699 -1408.991138 -1416.933520 -1425.231699 -1311.498830
1623      gdb_1624                   CC(O)C(O)C#N       3.88670    2.109640    1.450310   3.9552   54.07 -0.2801  0.0095  0.2896   806.9968  0.111283 -361.716705 -361.708538 -361.707594 -361.748927  28.583 -1326.985125 -1334.302507 -1342.007690 -1235.696370
1624      gdb_1625                   CC(C)C(C)C=O       3.51112    1.963770    1.366390   2.7421   68.05 -0.2444 -0.0176  0.2268   924.3641  0.168626 -310.940657 -310.931602 -310.930658 -310.974334  31.889 -1752.111805 -1763.315978 -1773.986141 -1628.872802
1625      gdb_1626                   CC(C)C(O)C=O       4.17995    1.883000    1.394820   2.2998   61.24 -0.2706 -0.0384  0.2321   879.1915  0.145817 -346.869712 -346.861372 -346.860428 -346.902289  29.878 -1571.259946 -1581.135055 -1590.619226 -1460.445621
1626      gdb_1627                   CC(C)N(C)C=O       4.36429    1.608860    1.595310   3.9248   65.66 -0.2388  0.0343  0.2731   890.2583  0.158641 -327.010026 -327.001322 -327.000378 -327.043349  30.429 -1647.037305 -1657.572554 -1667.649721 -1529.953538
1627      gdb_1628                   CC(O)C(C)C=O       3.61348    1.994340    1.408030   3.0994   60.93 -0.2447 -0.0154  0.2293   877.0456  0.145215 -346.867382 -346.858616 -346.857672 -346.900579  30.661 -1569.797850 -1579.405640 -1588.889811 -1459.372581
1628      gdb_1629                   CC(O)C(O)C=O       4.36243    1.907990    1.418250   2.3282   54.12 -0.2626 -0.0368  0.2258   832.8745  0.122273 -382.796989 -382.788932 -382.787988 -382.829130  28.668 -1389.292376 -1397.567337 -1405.865516 -1291.319396
1629      gdb_1630                  CC(=O)C(O)C=O       3.97664    2.106560    1.612000   4.2076   52.33 -0.2586 -0.0534  0.2051   762.5851  0.097911 -381.610550 -381.602683 -381.601739 -381.643512  26.399 -1272.642845 -1279.259928 -1286.372115 -1188.556012
1630      gdb_1631                  CC(C=O)C(C)=O       3.12636    2.467940    1.601190   1.7101   58.66 -0.2530 -0.0517  0.2013   792.2381  0.121356 -345.688916 -345.680523 -345.679579 -345.722027  28.277 -1458.151448 -1466.216194 -1474.514373 -1361.043176
1631      gdb_1632                  CC(C=O)C(N)=O       3.41283    2.587180    1.568020   1.6866   54.83 -0.2536 -0.0463  0.2073   760.1412  0.111802 -361.763293 -361.755537 -361.754593 -361.795495  27.118 -1356.219514 -1363.794803 -1371.499986 -1264.918209
1632      gdb_1633                  CC(=O)N(C)C=N       4.74639    2.058780    1.462220   2.0631   61.15 -0.2483 -0.0133  0.2350   814.9669  0.124416 -341.874216 -341.866219 -341.865275 -341.906845  27.389 -1413.553756 -1421.866368 -1430.164547 -1315.782834
1633      gdb_1634                  CN(C=N)C(=O)N       4.88129    2.106020    1.487290   2.8892   57.44 -0.2439  0.0078  0.2517   782.3894  0.114323 -357.939331 -357.931785 -357.930841 -357.970874  26.843 -1305.809833 -1313.516272 -1321.221455 -1213.734810
1634      gdb_1635                  CC(=N)N(C)C=O       4.48245    2.111640    1.461530   3.2383   61.51 -0.2535 -0.0175  0.2361   809.9073  0.125008 -341.871347 -341.863669 -341.862724 -341.903098  27.068 -1411.753433 -1420.266220 -1428.563772 -1313.431558
1635      gdb_1636                  CC(=O)N(C)C=O       4.52570    2.111220    1.465980   1.7780   56.45 -0.2668 -0.0332  0.2336   793.0890  0.112126 -361.772743 -361.764960 -361.764015 -361.804833  26.496 -1362.149474 -1369.707820 -1377.412375 -1270.777889
1636      gdb_1637                  CN(C=O)C(=N)N       4.67789    2.117500    1.499740   3.9929   57.60 -0.2462 -0.0082  0.2380   778.9852  0.114043 -357.927353 -357.919782 -357.918838 -357.959056  26.806 -1298.293531 -1305.984281 -1313.689464 -1206.318909
1637      gdb_1638                  CN(C=O)C(=O)N       4.92384    2.104310    1.489900   4.7493   52.29 -0.2583 -0.0085  0.2498   763.4856  0.101719 -377.837977 -377.830535 -377.829591 -377.869484  26.026 -1254.480225 -1261.363371 -1268.475558 -1169.120176
1638      gdb_1639                  NC(=O)C(O)C=O       4.44417    2.089390    1.633510   1.8522   47.74 -0.2551 -0.0474  0.2077   727.7918  0.088835 -397.692021 -397.684852 -397.683908 -397.723425  25.313 -1175.162460 -1181.328363 -1187.847554 -1096.475341
1639      gdb_1640                  CC(=O)C(=NC)N       4.64127    1.999980    1.424070   1.9489   61.09 -0.2402 -0.0492  0.1910   841.3689  0.123055 -341.865856 -341.857456 -341.856512 -341.898618  29.068 -1408.307781 -1416.367507 -1424.665686 -1310.620317
1640      gdb_1641                  CN=C(C(=O)N)N       4.95658    2.022750    1.450890   1.7515   56.91 -0.2363 -0.0194  0.2169   807.0653  0.113148 -357.942023 -357.933990 -357.933046 -357.974006  28.436 -1307.499088 -1314.899929 -1322.605112 -1215.700169
1641      gdb_1642           C[NH+]=C(N)C([O-])=O       4.97294    2.024860    1.452210   8.8749   52.78 -0.2307 -0.0335  0.1972   791.4402  0.101413 -377.816466 -377.808827 -377.807883 -377.849010  25.863 -1240.981879 -1247.741406 -1254.853593 -1156.272556
1642      gdb_1643                  CC(=O)C(=O)CO       5.27825    1.804770    1.367420   2.0674   51.44 -0.2585 -0.0974  0.1612   832.1298  0.098264 -381.616883 -381.608880 -381.607936 -381.649846  26.714 -1276.616860 -1283.148601 -1290.260788 -1192.530654
1643      gdb_1644                  CCC(=O)C(=O)C       5.10911    1.767740    1.345560   0.1453   57.93 -0.2389 -0.0809  0.1580   890.3706  0.121452 -345.695868 -345.687346 -345.686402 -345.729675  28.418 -1462.513891 -1470.497688 -1478.795867 -1365.842364
1644      gdb_1645                  CCC(=O)C(=N)N       5.14214    1.832190    1.375190   1.8503   59.40 -0.2473 -0.0499  0.1974   865.4784  0.124026 -341.869909 -341.861822 -341.860877 -341.902543  28.553 -1410.851075 -1419.107211 -1427.404762 -1313.083290
1645      gdb_1646                  CCC(=O)C(=O)N       5.21252    1.824940    1.374230   1.1650   54.38 -0.2399 -0.0611  0.1788   850.4674  0.111761 -361.772040 -361.764019 -361.763075 -361.804796  27.651 -1361.708335 -1369.117334 -1376.822517 -1270.754671
1646      gdb_1647                  CC(=O)C(=N)NC       5.06989    1.884320    1.397590   0.6274   60.01 -0.2269 -0.0558  0.1711   857.6672  0.123611 -341.863083 -341.854591 -341.853647 -341.896885  28.573 -1406.567699 -1414.569693 -1422.867872 -1309.532844
1647      gdb_1648          CNC(=[NH2+])C([O-])=O       4.97341    2.025450    1.452550   8.8758   52.77 -0.2307 -0.0336  0.1971   791.2849  0.101417 -377.816463 -377.808824 -377.807880 -377.849019  25.860 -1240.979996 -1247.739523 -1254.851710 -1156.278204
1648      gdb_1649                  CC(=O)C(=O)NC       5.11237    1.898150    1.408360   1.2761   55.88 -0.2399 -0.0604  0.1795   841.0664  0.111623 -361.768020 -361.759790 -361.758846 -361.801165  27.253 -1359.185749 -1366.463598 -1374.168781 -1268.476186
1649      gdb_1650                  CNC(=O)C(=O)N       5.18576    1.972570    1.442010   0.2161   52.22 -0.2405 -0.0288  0.2117   800.6407  0.102097 -377.845502 -377.837829 -377.836885 -377.877565  26.323 -1259.202230 -1265.940422 -1273.052609 -1174.191076
1650      gdb_1651                  CC(=O)C(=O)OC       5.31175    1.939220    1.446070   1.3223   51.50 -0.2525 -0.0704  0.1820   812.0644  0.098825 -381.634033 -381.625980 -381.625036 -381.667220  26.209 -1287.378639 -1293.879005 -1300.991192 -1203.432995
1651      gdb_1652                  COC(=O)C(=N)N       5.36086    2.011000    1.479370   1.4007   52.91 -0.2465 -0.0348  0.2117   788.6957  0.101296 -377.805829 -377.798194 -377.797250 -377.837816  26.354 -1234.307065 -1241.069102 -1248.181289 -1149.248221
1652      gdb_1653                  COC(=O)C(=O)N       5.44603    2.000590    1.476740   1.9931   47.89 -0.2510 -0.0451  0.2059   774.4123  0.089078 -397.709232 -397.701624 -397.700680 -397.741402  25.503 -1185.962517 -1191.852944 -1198.372135 -1107.756070
1653      gdb_1654                C(C(=O)C(=N)N)O       5.24329    1.867230    1.390020   2.3341   52.59 -0.2492 -0.0519  0.1973   813.3809  0.100397 -377.784360 -377.776505 -377.775560 -377.816500  27.371 -1220.835075 -1227.459060 -1234.570619 -1135.872239
1654      gdb_1655                C(C(=O)C(=O)N)O       5.31042    1.861310    1.390010   0.7074   47.74 -0.2429 -0.0637  0.1792   798.0130  0.088215 -397.686127 -397.678406 -397.677462 -397.718256  26.369 -1171.463922 -1177.283440 -1183.802631 -1093.231747
1655      gdb_1656                   CC(C)C(=O)CO       4.74889    1.545010    1.470500   2.9280   60.84 -0.2628 -0.0244  0.2384   911.7875  0.145893 -346.878430 -346.869837 -346.868893 -346.912513  30.021 -1576.730569 -1586.446918 -1595.931090 -1466.861273
1656      gdb_1657                   CC(O)C(=O)CO       4.84899    1.737110    1.364380   1.7310   53.94 -0.2754 -0.0401  0.2353   864.0085  0.122466 -382.804482 -382.796345 -382.795401 -382.837160  28.540 -1393.994301 -1402.219061 -1410.517240 -1296.358293
1657      gdb_1658                   CCC(=O)C(C)C       4.59986    1.562330    1.412410   2.4591   67.70 -0.2378 -0.0066  0.2313   970.1419  0.168905 -310.954565 -310.945391 -310.944447 -310.988708  31.937 -1760.839200 -1771.968699 -1782.638862 -1637.892616
1658      gdb_1659                   CCC(=O)C(C)O       4.70923    1.702200    1.347040   2.8996   60.84 -0.2611 -0.0237  0.2374   921.8894  0.145785 -346.883127 -346.874562 -346.873618 -346.916362  30.113 -1579.677979 -1589.411899 -1598.896070 -1469.276555
1659      gdb_1660                   CCC(=O)N(C)C       4.71048    1.806990    1.349780   3.3917   66.18 -0.2336  0.0364  0.2700   929.0340  0.158348 -327.012568 -327.003498 -327.002554 -327.046659  30.697 -1648.632433 -1658.938013 -1669.015180 -1532.030593
1660      gdb_1661                   CN(C)C(=O)CO       4.84878    1.853960    1.375900   4.4338   58.89 -0.2478  0.0219  0.2698   868.5575  0.135340 -362.937857 -362.929354 -362.928410 -362.971260  28.767 -1465.417375 -1474.301020 -1483.192195 -1361.498747
1661      gdb_1662                   CC(C)C(=O)NC       4.70524    1.557280    1.528620   3.3594   65.47 -0.2400  0.0387  0.2787   927.9197  0.158634 -327.021680 -327.012595 -327.011651 -327.056105  31.157 -1654.350295 -1664.646463 -1674.723630 -1537.958043
1662      gdb_1663                   CNC(=O)C(C)O       4.79153    1.773370    1.421290   4.1609   58.16 -0.2547  0.0223  0.2770   875.3358  0.135383 -362.950092 -362.941543 -362.940598 -362.983502  29.409 -1473.094948 -1481.949727 -1490.840275 -1369.180712
1663      gdb_1664                   CNC(=O)N(C)C       4.74331    1.927400    1.413210   3.6703   62.80 -0.2259  0.0660  0.2918   880.8701  0.147439 -343.068226 -343.059148 -343.058203 -343.101984  30.213 -1534.954157 -1544.365537 -1553.849081 -1424.520731
1664      gdb_1665                   CC(C)C(=O)OC       4.70650    1.785620    1.473660   1.6828   60.96 -0.2647  0.0176  0.2823   886.7100  0.146240 -346.899170 -346.890403 -346.889459 -346.932979  29.771 -1589.745106 -1599.352269 -1608.836440 -1479.703873
1665      gdb_1666                   COC(=O)C(C)N       4.81876    1.791810    1.507490   2.0557   57.51 -0.2358  0.0132  0.2491   856.8310  0.135627 -362.941781 -362.933249 -362.932304 -362.974805  29.208 -1467.879720 -1476.745168 -1485.635715 -1363.723267
1666      gdb_1667                   COC(=O)C(C)O       4.85359    1.867690    1.467390   2.7792   54.05 -0.2666  0.0029  0.2695   837.2155  0.122938 -382.825717 -382.817421 -382.816477 -382.858645  28.236 -1407.319454 -1415.444441 -1423.742620 -1309.840324
1667      gdb_1668                   CN(C)C(=O)OC       4.84841    2.004850    1.457330   2.2499   59.15 -0.2359  0.0636  0.2995   847.0436  0.135030 -362.951503 -362.942526 -362.941582 -362.986677  28.805 -1473.980363 -1482.566569 -1491.457744 -1371.173053
1668      gdb_1669                   CC(=O)C(O)CO       4.42613    1.831260    1.411250   2.2935   54.01 -0.2599 -0.0346  0.2253   844.6821  0.122808 -382.805933 -382.797832 -382.796887 -382.838635  28.305 -1394.904816 -1403.152167 -1411.449719 -1297.283869
1669      gdb_1670           CC(C[NH3+])C([O-])=O       4.30196    1.825830    1.350830  14.6499   63.56 -0.1706 -0.0323  0.1383   873.4033  0.135678 -362.876210 -362.867766 -362.866822 -362.909906  29.041 -1426.733328 -1435.653996 -1444.545171 -1322.998560
1670      gdb_1671                   CC(CO)C(C)=O       4.40787    1.648400    1.418010   1.3506   60.59 -0.2410 -0.0106  0.2304   904.0776  0.145414 -346.874234 -346.865253 -346.864308 -346.908040  30.722 -1574.097541 -1583.570417 -1593.053961 -1464.054426
1671      gdb_1672                   CC(CO)C(N)=O       4.44042    1.619620    1.518460   2.3876   57.15 -0.2424  0.0332  0.2756   864.1732  0.135126 -362.946498 -362.937565 -362.936621 -362.980710  30.391 -1470.839680 -1479.453496 -1488.344671 -1367.428707
1672      gdb_1673                   CCC(C)C(C)=O       4.24490    1.587440    1.425740   2.5242   67.72 -0.2375 -0.0074  0.2300   960.7105  0.168830 -310.952127 -310.942916 -310.941972 -310.986289  31.979 -1759.309333 -1770.415615 -1781.085778 -1636.374672
1673      gdb_1674                   CCC(C)C(N)=O       4.11559    1.640880    1.487030   3.3976   64.30 -0.2397  0.0377  0.2774   917.7567  0.158399 -327.024699 -327.015444 -327.014500 -327.059628  31.698 -1656.244745 -1666.434236 -1676.511403 -1540.168757
1674      gdb_1675           CCC([NH3+])C([O-])=O       4.43577    1.817090    1.357900   5.0820   56.64 -0.2497  0.0184  0.2681   880.8938  0.136810 -362.953848 -362.945957 -362.945013 -362.986140  28.225 -1475.451872 -1484.719552 -1493.610727 -1370.836081
1675      gdb_1676                   CCC(O)C(C)=O       4.25707    1.808550    1.375540   2.8471   61.16 -0.2643 -0.0256  0.2387   903.5540  0.145654 -346.883119 -346.874529 -346.873585 -346.916229  30.144 -1579.672959 -1589.391191 -1598.875362 -1469.193097
1676      gdb_1677                   CCC(O)C(N)=O       4.47106    1.805150    1.413210   3.9902   57.39 -0.2589  0.0193  0.2781   870.3957  0.135418 -362.955075 -362.946637 -362.945693 -362.987951  29.826 -1476.221825 -1485.146258 -1494.037433 -1371.972500
1677      gdb_1678                   CCN(C)C(=O)C       3.73261    2.122770    1.525320   3.4689   65.39 -0.2314  0.0367  0.2681   865.2535  0.158517 -327.013853 -327.004948 -327.004004 -327.047524  30.639 -1649.438782 -1659.847901 -1669.925068 -1532.573388
1678      gdb_1679                   CCN(C)C(=O)N       3.85102    2.161580    1.537330   3.5809   61.53 -0.2284  0.0631  0.2915   835.2580  0.148116 -343.076530 -343.067896 -343.066952 -343.109942  30.029 -1540.164992 -1549.854986 -1559.339157 -1429.514448
1679      gdb_1680           C[NH2+]C(C)C([O-])=O       4.12467    1.955300    1.422740   5.0747   57.06 -0.2460  0.0200  0.2661   855.5611  0.136425 -362.946041 -362.938092 -362.937147 -362.978421  28.021 -1470.552909 -1479.784194 -1488.674741 -1365.992339
1680      gdb_1681                   COC(C)C(C)=O       4.03197    1.974650    1.421030   2.6932   61.24 -0.2414 -0.0121  0.2293   877.2099  0.144777 -346.867624 -346.858741 -346.857796 -346.901532  30.355 -1569.949707 -1579.484079 -1588.967622 -1459.970597
1681      gdb_1682                   COC(C)C(N)=O       4.28424    1.964150    1.456600   3.3432   57.58 -0.2395  0.0350  0.2744   845.3709  0.134920 -362.942862 -362.934257 -362.933313 -362.976204  29.777 -1468.558058 -1477.377697 -1486.268872 -1364.601152
1682      gdb_1683                   NC(=O)C(O)CO       4.64855    1.833160    1.451610   3.4994   50.25 -0.2560  0.0098  0.2657   810.3812  0.112764 -398.878264 -398.870448 -398.869503 -398.910363  27.846 -1291.688998 -1299.226009 -1306.930565 -1200.067037
1683      gdb_1684           [NH3+]C(CO)C([O-])=O       4.50558    1.821520    1.459950   4.4441   49.68 -0.2550  0.0168  0.2719   809.7984  0.113943 -398.876124 -398.868677 -398.867733 -398.907888  26.524 -1290.346129 -1298.114691 -1305.819874 -1198.513952
1684      gdb_1685           NC(C[NH3+])C([O-])=O       3.56010    2.310530    1.723250   4.6037   52.84 -0.2468  0.0186  0.2654   753.4158  0.126811 -379.000257 -378.992753 -378.991808 -379.032085  27.099 -1355.969765 -1364.591112 -1372.888663 -1257.440185
1685      gdb_1686           [NH3+]CC(O)C([O-])=O       3.75243    2.212170    1.749560   3.9333   49.10 -0.2534  0.0125  0.2659   738.2968  0.114401 -398.880824 -398.873593 -398.872648 -398.912502  25.922 -1293.295421 -1301.199525 -1308.904080 -1201.409279
1686      gdb_1687                    CC(C)C(C)CO       3.87789    1.672800    1.258330   1.3709   70.78 -0.2616  0.0786  0.3403  1008.5876  0.192855 -312.124380 -312.114895 -312.113950 -312.158274  34.230 -1867.057021 -1879.768470 -1891.623998 -1730.583226
1687      gdb_1688                    CC(C)C(O)CO       4.11772    1.702120    1.289460   2.4166   63.48 -0.2553  0.0631  0.3184   957.8159  0.169985 -348.056093 -348.047277 -348.046333 -348.088867  32.331 -1687.873081 -1699.226601 -1709.896764 -1563.811414
1688      gdb_1689                    CC(O)C(C)CO       3.62415    1.731850    1.463280   2.0779   63.34 -0.2518  0.0657  0.3175   919.7378  0.169416 -348.052027 -348.042805 -348.041861 -348.085398  33.070 -1685.321629 -1696.420381 -1707.090544 -1561.634585
1689      gdb_1690                    CC(O)C(O)CO       4.34993    1.724410    1.315560   1.4463   56.67 -0.2598  0.0616  0.3214   909.1521  0.146150 -383.982605 -383.973862 -383.972918 -384.015368  31.438 -1505.425466 -1515.047062 -1524.531233 -1394.471835
1690      gdb_1691                    CCC(C)C(C)C       3.74455    1.644360    1.239260   0.0663   77.88 -0.2985  0.0837  0.3822  1068.0204  0.216155 -276.201993 -276.192206 -276.191262 -276.237012  35.513 -2052.093109 -2066.392785 -2079.434932 -1903.210324
1691      gdb_1692                    CCC(C)C(C)O       4.18316    1.507350    1.394620   1.3990   70.52 -0.2591  0.0702  0.3293  1003.9967  0.192703 -312.130526 -312.121063 -312.120119 -312.164135  34.351 -1870.913691 -1883.638946 -1895.495101 -1734.261056
1692      gdb_1693                    CCC(O)C(C)C       3.97106    1.672660    1.271490   1.4485   70.88 -0.2605  0.0732  0.3336  1017.3033  0.192575 -312.132386 -312.122925 -312.121981 -312.165952  34.372 -1872.080858 -1884.807368 -1896.663523 -1735.401240
1693      gdb_1694                    CCC(O)C(C)O       4.59414    1.553910    1.461490   2.3042   63.83 -0.2568  0.0624  0.3192   943.7099  0.169663 -348.062001 -348.053042 -348.052098 -348.094808  32.662 -1691.580404 -1702.844190 -1713.514353 -1567.539445
1694      gdb_1695                    COC(C)C(C)C       3.71059    1.854430    1.344470   0.9884   71.29 -0.2475  0.0839  0.3314   977.8871  0.192185 -312.122262 -312.112762 -312.111818 -312.156025  33.936 -1865.727957 -1878.429994 -1890.286149 -1729.171958
1695      gdb_1696                    COC(C)C(C)O       3.85499    1.860510    1.357400   1.8458   64.16 -0.2497  0.0751  0.3248   932.3201  0.168591 -348.048744 -348.039480 -348.038536 -348.082288  32.797 -1683.261517 -1694.333913 -1705.004076 -1559.683032
1696      gdb_1697                   CC1(CCC1)C#C       4.39611    2.084420    1.846810   0.7015   70.01 -0.2530  0.0529  0.3059   773.3296  0.147293 -272.544500 -272.537007 -272.536062 -272.575493  28.617 -1640.538194 -1650.946059 -1660.429602 -1529.241943
1697      gdb_1698                   CC1(CCC1)C#N       4.37718    2.119460    1.872110   4.1171   64.59 -0.3031  0.0330  0.3361   748.5932  0.137225 -288.653529 -288.646408 -288.645464 -288.684349  26.425 -1560.350702 -1570.102819 -1578.993994 -1455.323265
1698      gdb_1699                   CC1(CCN1)C#N       4.49069    2.173690    1.909000   4.7968   61.06 -0.2479  0.0224  0.2702   724.2185  0.125766 -304.691568 -304.684578 -304.683634 -304.722247  25.754 -1435.616345 -1444.561486 -1452.859665 -1336.877804
1699      gdb_1700                   CC1(CCO1)C#C       4.12906    2.346130    1.954740   1.7358   62.67 -0.2515  0.0292  0.2807   719.5951  0.123209 -308.466631 -308.459272 -308.458327 -308.497950  26.942 -1455.341463 -1464.055681 -1472.353232 -1357.364718
1700      gdb_1701                   CC1(CCO1)C#N       4.09888    2.402680    1.985790   4.2051   57.47 -0.2766  0.0086  0.2852   695.0499  0.112959 -324.573162 -324.566166 -324.565222 -324.604197  24.899 -1373.586453 -1381.639276 -1389.344459 -1281.808869
1701      gdb_1702                   CC1(COC1)C#C       4.43880    2.154330    1.858900   1.4015   62.51 -0.2527  0.0414  0.2941   734.2967  0.123569 -308.462063 -308.454771 -308.453827 -308.493184  26.708 -1452.475002 -1461.231263 -1469.529442 -1354.374010
1702      gdb_1703                   CC1(COC1)C#N       4.41885    2.192120    1.884530   2.9229   57.39 -0.2711  0.0198  0.2909   710.0499  0.113327 -324.569062 -324.562117 -324.561173 -324.600037  24.612 -1371.013666 -1379.098492 -1386.803675 -1279.198432
1703      gdb_1704                 C1CC(C1)(C#N)N       3.81244    2.433190    1.961820   2.9040   61.14 -0.2664  0.0270  0.2934   710.5963  0.126261 -304.697680 -304.690635 -304.689690 -304.728521  25.984 -1439.451680 -1448.362308 -1456.659860 -1340.814796
1704      gdb_1705                 C1C(CN1)(C#N)N       4.55384    2.165400    1.908200   1.8520   57.83 -0.2390  0.0243  0.2632   704.8508  0.115081 -320.732586 -320.725691 -320.724747 -320.763267  25.123 -1312.751338 -1320.866912 -1328.572095 -1220.391426
1705      gdb_1706                 C1C(CO1)(C#N)N       4.48113    2.215340    1.909560   2.2355   54.18 -0.2692  0.0157  0.2849   688.6646  0.102327 -340.611734 -340.604850 -340.603906 -340.642831  24.183 -1249.186559 -1256.420483 -1263.532670 -1163.825255
1706      gdb_1707                   C#CC1(CCC1)O       3.88642    2.409310    1.947770   1.1014   62.65 -0.2553  0.0316  0.2869   715.7321  0.123610 -308.470010 -308.462763 -308.461819 -308.500840  27.388 -1457.461816 -1466.246315 -1474.544494 -1359.178219
1707      gdb_1708                 C1CC(C1)(C#N)O       3.89576    2.445040    1.977450   3.1446   57.49 -0.2897  0.0110  0.3007   692.3886  0.113337 -324.576650 -324.569773 -324.568829 -324.607306  25.296 -1375.775204 -1383.902701 -1391.607884 -1283.759795
1708      gdb_1709                 C1C(CN1)(C#N)O       4.67676    2.169690    1.921420   2.4548   54.25 -0.2443  0.0099  0.2541   688.1963  0.101991 -340.610697 -340.603891 -340.602947 -340.641384  24.492 -1248.535832 -1255.818701 -1262.930888 -1162.917249
1709      gdb_1710                   C#CC1(COC1)O       4.36687    2.272670    1.914230   2.3075   55.53 -0.2539  0.0194  0.2733   690.8396  0.099614 -344.385369 -344.378213 -344.377269 -344.416638  25.613 -1268.015594 -1275.079463 -1282.191650 -1183.122411
1710      gdb_1711                 C1C(CO1)(C#N)O       4.41776    2.285800    1.936910   2.2852   50.59 -0.2744 -0.0029  0.2716   668.6074  0.089259 -360.489720 -360.482931 -360.481987 -360.520873  23.553 -1184.892614 -1191.297599 -1197.816790 -1106.304015
1711      gdb_1712                   CC1(CCC1)C=O       4.81693    1.960890    1.808620   2.7295   64.58 -0.2457 -0.0210  0.2247   773.1958  0.147292 -309.723988 -309.716488 -309.715543 -309.755559  27.325 -1616.492677 -1626.895521 -1636.379065 -1505.303102
1712      gdb_1713                   CC1(CCO1)C=O       3.76522    2.496750    2.023870   2.0204   57.24 -0.2418 -0.0290  0.2128   700.5223  0.123226 -345.647032 -345.639692 -345.638747 -345.678765  25.802 -1431.868861 -1440.594374 -1448.891926 -1333.895881
1713      gdb_1714                   CC1(COC1)C=O       3.62069    2.521380    1.961690   3.0523   57.32 -0.2551 -0.0306  0.2245   706.9559  0.123450 -345.640098 -345.632751 -345.631807 -345.672014  25.478 -1427.517714 -1436.238834 -1444.537013 -1329.659568
1714      gdb_1715                 C1CC(C1)(C=O)O       4.70790    2.134990    1.915520   2.3577   57.78 -0.2656 -0.0352  0.2304   716.0438  0.124213 -345.655534 -345.648676 -345.647731 -345.686216  25.586 -1437.203943 -1446.231915 -1454.529466 -1338.571451
1715      gdb_1716                 C1C(CO1)(C=O)O       5.01651    2.133510    1.911060   0.5876   50.59 -0.2607 -0.0478  0.2129   681.1821  0.100506 -381.570969 -381.564358 -381.563413 -381.601610  23.676 -1247.805412 -1255.210645 -1262.322205 -1162.262130
1716      gdb_1717                    CC1(CCC1)CO       3.87176    2.111580    1.843660   1.3245   67.08 -0.2629  0.0738  0.3367   798.4342  0.171027 -310.908453 -310.900480 -310.899536 -310.940089  29.890 -1731.903505 -1743.786643 -1754.456806 -1607.383756
1717      gdb_1718                    CC1(CO)CCO1       4.00358    2.254170    1.965290   2.4479   59.71 -0.2465  0.0719  0.3184   740.6517  0.147768 -346.838702 -346.831177 -346.830233 -346.870205  27.710 -1551.800892 -1562.187421 -1571.671592 -1440.312623
1718      gdb_1719                    CC1(COC1)CO       4.10840    2.099160    1.842980   2.2135   59.84 -0.2427  0.0664  0.3092   762.7887  0.147392 -346.827397 -346.819595 -346.818651 -346.859253  27.993 -1544.706902 -1554.919611 -1564.403782 -1433.440144
1719      gdb_1720                    CCC1(CCC1)C       4.21522    1.875200    1.758350   0.0510   73.95 -0.2789  0.0793  0.3582   866.4448  0.194489 -274.985822 -274.977630 -274.976685 -275.017740  31.128 -1916.786481 -1930.309928 -1942.165455 -1779.328752
1720      gdb_1721                    CCC1(C)CCO1       4.05463    2.097870    1.877750   1.5660   66.91 -0.2393  0.0785  0.3178   803.5901  0.170700 -310.914024 -310.906011 -310.905067 -310.946115  29.479 -1735.399357 -1747.257395 -1757.927558 -1611.165126
1721      gdb_1722                    CCC1(COC1)C       4.07415    1.991970    1.774620   1.9318   66.66 -0.2420  0.0714  0.3135   822.1934  0.170864 -310.904927 -310.896872 -310.895928 -310.937529  29.208 -1729.690908 -1741.522590 -1752.192753 -1605.777333
1722      gdb_1723                    CCC1(CCC1)O       4.04523    2.045160    1.819280   1.3946   66.88 -0.2513  0.0706  0.3219   812.1580  0.170915 -310.915445 -310.907544 -310.906600 -310.946988  30.006 -1736.291048 -1748.219366 -1758.889529 -1611.712941
1723      gdb_1724                    CCC1(COC1)O       4.31028    2.035320    1.827700   0.7382   59.79 -0.2514  0.0603  0.3117   775.4810  0.147041 -346.833689 -346.825959 -346.825015 -346.865395  28.160 -1548.655189 -1558.913079 -1568.397250 -1437.294304
1724      gdb_1725                    CC1(CCC1)OC       4.36195    2.033430    1.887970   1.0526   67.28 -0.2420  0.0837  0.3257   798.1851  0.170559 -310.904813 -310.896912 -310.895968 -310.936373  29.589 -1729.619372 -1741.547691 -1752.217854 -1605.051933
1725      gdb_1726                    CC1(COC1)OC       4.44585    2.080020    1.892300   2.1778   60.05 -0.2459  0.0699  0.3158   760.4365  0.146840 -346.821466 -346.813724 -346.812780 -346.853274  27.731 -1540.985146 -1551.235506 -1560.719677 -1429.688268
1726      gdb_1727                  C1CC(C1)(CO)O       4.27013    2.093550    1.880160   2.2653   59.99 -0.2482  0.0626  0.3108   756.2771  0.147982 -346.839895 -346.832442 -346.831497 -346.870982  28.276 -1552.549510 -1562.981219 -1572.464763 -1440.800197
1727      gdb_1728                  C1C(CO1)(CO)O       4.56831    2.070520    1.874110   3.1841   52.85 -0.2457  0.0523  0.2980   722.7479  0.124179 -382.756764 -382.749474 -382.748529 -382.788041  26.438 -1364.050826 -1372.807087 -1381.104638 -1265.535678
1728      gdb_1729                   CC#CC1(CC1)C       5.44239    1.434660    1.267230   0.0587   74.05 -0.2250  0.0633  0.2883  1008.4572  0.146569 -272.554670 -272.546237 -272.545293 -272.588649  29.648 -1646.919961 -1656.737967 -1666.222138 -1537.497451
1729      gdb_1730                   CC#CC1(C)CN1       5.59294    1.448510    1.274620   1.7996   70.58 -0.2265  0.0456  0.2721   984.3284  0.135335 -288.596392 -288.588092 -288.587148 -288.630252  28.736 -1524.496720 -1533.509004 -1542.400179 -1421.376911
1730      gdb_1731                   CC#CC1(C)CO1       5.79521    1.444550    1.272480   1.9962   66.57 -0.2449  0.0353  0.2802   971.6051  0.122355 -308.476903 -308.468712 -308.467768 -308.510351  28.038 -1461.787236 -1469.979366 -1478.277545 -1365.146457
1731      gdb_1732                   CC#CC1(CC1)O       5.87259    1.427100    1.277180   1.6153   66.92 -0.2283  0.0429  0.2712   969.1506  0.122870 -308.476587 -308.468509 -308.467565 -308.509777  28.414 -1461.588943 -1469.851981 -1478.150160 -1364.786267
1732      gdb_1733                   CC1(CC1)CC#C       4.95298    1.753720    1.601230   0.5832   69.43 -0.2594  0.0529  0.3123   841.5430  0.146566 -272.542270 -272.534451 -272.533507 -272.573883  29.432 -1639.138849 -1649.342146 -1658.826317 -1528.231654
1733      gdb_1734                   CC1(CC#C)CN1       5.18147    1.770740    1.610700   1.8187   66.00 -0.2432  0.0542  0.2975   819.9171  0.135360 -288.584029 -288.576360 -288.575416 -288.615560  28.503 -1516.738826 -1526.147069 -1535.038244 -1412.157549
1734      gdb_1735                   CC1(CC#C)CO1       5.25213    1.795790    1.625900   1.9521   62.32 -0.2586  0.0478  0.3065   800.8411  0.122385 -308.467120 -308.459489 -308.458545 -308.498736  27.851 -1455.648315 -1464.191850 -1472.490029 -1357.857940
1735      gdb_1736                   CC1(CC1)CC#N       4.97599    1.775140    1.615420   3.9064   64.46 -0.2908  0.0328  0.3236   815.6810  0.136379 -288.651313 -288.643868 -288.642924 -288.682772  27.298 -1558.960142 -1568.508946 -1577.400121 -1454.333684
1736      gdb_1737                   CC1(CC#N)CN1       5.19789    1.797720    1.629290   4.5745   61.05 -0.2608  0.0338  0.2946   792.8581  0.125138 -304.692914 -304.685613 -304.684669 -304.724301  26.384 -1436.460972 -1445.210958 -1453.509137 -1338.166708
1737      gdb_1738                   CC1(CC#N)CO1       5.28946    1.818510    1.639390   4.7065   57.42 -0.2836  0.0265  0.3100   775.2959  0.112148 -324.574822 -324.567565 -324.566621 -324.606274  25.744 -1374.628118 -1382.517161 -1390.222344 -1283.112205
1738      gdb_1739                   C#CCC1(CC1)O       5.42957    1.779320    1.654350   1.0868   62.44 -0.2514  0.0428  0.2942   792.8597  0.122983 -308.467880 -308.460426 -308.459482 -308.499135  28.096 -1456.125222 -1464.779826 -1473.078005 -1358.108316
1739      gdb_1740                   C1CC1(CC#N)O       5.41407    1.795840    1.666370   3.0985   57.47 -0.2750  0.0239  0.2989   769.5140  0.112668 -324.575851 -324.568737 -324.567792 -324.606985  26.059 -1375.273825 -1383.252602 -1390.957157 -1283.558364
1740      gdb_1741                   CC1(CC1)NC=O       4.49659    2.013220    1.869850   3.4740   61.37 -0.2461  0.0299  0.2760   756.9702  0.136133 -325.792606 -325.785067 -325.784123 -325.824229  27.494 -1510.946918 -1520.436109 -1529.327284 -1406.167348
1741      gdb_1742                   CC1(CC1)OC=O       5.20377    1.785900    1.571950   4.0642   58.10 -0.2713  0.0056  0.2769   809.4866  0.123211 -345.665479 -345.658133 -345.657189 -345.696809  26.494 -1443.444520 -1452.166268 -1460.464447 -1345.218654
1742      gdb_1743                   CC1(CC1)CC=O       5.19910    1.625010    1.468430   2.7070   64.67 -0.2448 -0.0204  0.2244   873.8066  0.146410 -309.719920 -309.712065 -309.711121 -309.752243  28.279 -1613.939970 -1624.120049 -1633.604220 -1503.222282
1743      gdb_1744                   CC1(CC=O)CN1       5.30189    1.665120    1.498970   3.1736   61.23 -0.2388 -0.0200  0.2188   844.8776  0.135252 -325.762375 -325.754666 -325.753721 -325.794690  27.334 -1491.976694 -1501.359208 -1510.249756 -1387.631359
1744      gdb_1745                   CC1(CC=O)CO1       5.38124    1.686680    1.511190   2.8268   57.56 -0.2509 -0.0266  0.2243   825.5781  0.122278 -345.645239 -345.637564 -345.636619 -345.677638  26.706 -1430.743738 -1439.259035 -1447.556586 -1333.188679
1745      gdb_1746                   C1CC1(CC=O)O       5.05280    1.687100    1.513320   1.7151   57.58 -0.2469 -0.0260  0.2209   828.0421  0.122494 -345.642870 -345.635217 -345.634273 -345.675205  27.249 -1429.257169 -1437.786271 -1446.084450 -1331.661949
1746      gdb_1747                    CC1(CC1)CCO       4.93380    1.468600    1.323850   1.3838   67.46 -0.2608  0.0804  0.3413   973.1974  0.170594 -310.904960 -310.896582 -310.895638 -310.937505  30.722 -1729.711616 -1741.340613 -1752.010776 -1605.762273
1747      gdb_1748                    CC1(CCO)CO1       5.15211    1.501260    1.343700   1.6712   60.11 -0.2600  0.0772  0.3372   928.7740  0.146606 -346.831590 -346.823432 -346.822488 -346.864163  29.114 -1547.338048 -1557.327363 -1566.811534 -1436.521213
1748      gdb_1749                    CCCC1(CC1)C       4.82327    1.453510    1.311270   0.1314   74.72 -0.2614  0.0857  0.3470  1032.1865  0.193984 -274.985024 -274.976430 -274.975485 -275.017739  31.994 -1916.285729 -1929.556917 -1941.412445 -1779.328125
1749      gdb_1750                    CCCC1(C)CO1       5.03099    1.496120    1.342400   1.7103   67.57 -0.2586  0.0878  0.3464   983.3492  0.169850 -310.911571 -310.903132 -310.902188 -310.944459  30.425 -1733.860078 -1745.450796 -1756.120960 -1610.125971
1750      gdb_1751                    CCCC1(CC1)O       5.22653    1.450270    1.328950   1.4016   67.63 -0.2519  0.0746  0.3264   990.4803  0.170209 -310.910278 -310.901941 -310.900997 -310.942750  30.904 -1733.048709 -1744.703433 -1755.373596 -1609.053558
1751      gdb_1752                    CCOC1(CC1)C       4.85814    1.655670    1.462620   1.0092   68.20 -0.2437  0.0901  0.3337   930.0795  0.169674 -310.904974 -310.896623 -310.895679 -310.937475  30.641 -1729.720401 -1741.366340 -1752.036503 -1605.743448
1752      gdb_1753                    CC1(CC1)COC       5.05097    1.588100    1.423180   0.9300   68.53 -0.2509  0.0847  0.3357   942.7317  0.170126 -310.899323 -310.890945 -310.890001 -310.931903  30.222 -1726.174348 -1737.803344 -1748.473507 -1602.246968
1753      gdb_1754                    COCC1(C)CN1       5.07931    1.709060    1.448450   2.4831   64.79 -0.2347  0.0813  0.3160   901.8656  0.159133 -326.942959 -326.934751 -326.933807 -326.975337  29.251 -1604.952159 -1615.798652 -1625.875819 -1487.275396
1754      gdb_1755                    COCC1(C)CO1       5.37458    1.614390    1.433600   2.4027   61.35 -0.2572  0.0825  0.3397   903.0089  0.146021 -346.823548 -346.815393 -346.814449 -346.856022  28.623 -1542.291620 -1552.282818 -1561.766990 -1431.412662
1755      gdb_1756                    COCC1(CC1)O       5.59681    1.589840    1.452740   1.9112   61.47 -0.2438  0.0800  0.3238   897.6015  0.146714 -346.825174 -346.817207 -346.816262 -346.857314  28.867 -1543.311950 -1553.421120 -1562.904663 -1432.223404
1756      gdb_1757                    C1CC1(CCO)O       5.32120    1.466810    1.344130   1.9397   60.18 -0.2369  0.0655  0.3023   931.4726  0.146208 -346.828689 -346.820226 -346.819282 -346.861748  30.050 -1545.517644 -1555.315569 -1564.799741 -1435.005779
1757      gdb_1758                   CC1(CC1O)C#C       4.66897    1.930200    1.722350   1.7059   63.89 -0.2399  0.0503  0.2902   774.6689  0.122406 -308.467760 -308.459917 -308.458973 -308.499060  29.110 -1456.049921 -1464.460424 -1472.758603 -1358.061253
1758      gdb_1759                   CC1(CC1O)C#N       4.65386    1.963090    1.745620   4.5999   58.55 -0.2796  0.0312  0.3108   748.8023  0.112273 -324.575989 -324.568524 -324.567579 -324.607120  26.893 -1375.360421 -1383.118942 -1390.823498 -1283.643078
1759      gdb_1760                   CC1CC1(C)C#C       4.44246    1.887500    1.688410   0.9133   71.26 -0.2360  0.0581  0.2941   826.8948  0.146097 -272.545439 -272.537319 -272.536374 -272.577031  30.311 -1641.127425 -1651.141841 -1660.625385 -1530.207052
1760      gdb_1761                   CC1CC1(C)C#N       4.43403    1.917360    1.708470   4.3340   65.73 -0.2781  0.0388  0.3170   801.1248  0.135987 -288.654408 -288.646651 -288.645707 -288.685864  28.097 -1560.902282 -1570.255304 -1579.146479 -1456.273941
1761      gdb_1762                   CC1CC1(N)C#N       4.55885    1.935950    1.742160   5.2004   62.02 -0.2505  0.0305  0.2810   775.4731  0.124694 -304.694187 -304.686466 -304.685521 -304.725627  27.938 -1437.259791 -1445.746223 -1454.043775 -1338.998784
1762      gdb_1763                   CC1CC1(O)C#C       4.87968    1.891580    1.730550   1.0721   64.37 -0.2389  0.0363  0.2753   783.4888  0.122415 -308.468407 -308.460624 -308.459680 -308.499657  29.013 -1456.455919 -1464.904073 -1473.202252 -1358.435876
1763      gdb_1764                   CC1CC1(O)C#N       4.85136    1.920520    1.752230   3.7435   58.97 -0.2782  0.0159  0.2942   758.3224  0.112242 -324.575190 -324.567803 -324.566859 -324.606239  26.819 -1374.859041 -1382.666508 -1390.371691 -1283.090243
1764      gdb_1765                   CC1NC1(C)C#C       4.64423    1.915840    1.680880   1.0467   67.99 -0.2358  0.0395  0.2753   808.0286  0.134707 -288.589678 -288.581659 -288.580715 -288.621281  29.478 -1520.283625 -1529.472239 -1538.363414 -1415.747528
1765      gdb_1766                   CC1NC1(C)C#N       4.62081    1.947320    1.702550   3.1688   62.62 -0.2677  0.0181  0.2858   782.5005  0.124466 -304.696646 -304.688992 -304.688048 -304.728080  27.334 -1438.802836 -1447.331311 -1455.629490 -1340.538064
1766      gdb_1767                   CC1OC1(C)C#C       4.86096    1.918120    1.673810   1.8302   63.98 -0.2580  0.0289  0.2868   795.1727  0.121711 -308.471397 -308.463453 -308.462508 -308.503000  28.791 -1458.332171 -1466.679296 -1474.976847 -1360.533638
1767      gdb_1768                   CC1OC1(C)C#N       4.84192    1.947780    1.693180   4.2276   58.71 -0.2948  0.0070  0.3017   770.2323  0.111369 -324.577047 -324.569430 -324.568485 -324.608531  26.743 -1376.024326 -1383.687465 -1391.392021 -1284.528493
1768      gdb_1769                   CN1CC1(C)C#C       4.61558    1.964600    1.756290   1.5588   68.07 -0.2296  0.0459  0.2755   790.4313  0.134060 -288.574763 -288.566790 -288.565846 -288.606247  29.369 -1510.924328 -1520.141808 -1529.032983 -1406.313557
1769      gdb_1770                   CN1CC1(C)C#N       4.59326    1.996530    1.778740   4.8527   62.57 -0.2531  0.0254  0.2784   765.3034  0.123825 -304.682331 -304.674697 -304.673753 -304.713680  27.271 -1429.820045 -1438.361070 -1446.659249 -1331.501934
1770      gdb_1771                   NC1(CC1O)C#N       4.91277    1.957600    1.773090   3.1327   55.37 -0.2570  0.0164  0.2734   723.9167  0.102074 -340.622886 -340.615968 -340.615024 -340.653424  25.678 -1256.184539 -1263.397128 -1270.509315 -1170.472457
1771      gdb_1772                   NC1CC1(N)C#N       4.84862    1.954780    1.756020   5.4701   58.74 -0.2386  0.0318  0.2705   745.4497  0.114517 -320.740782 -320.733558 -320.732614 -320.771532  26.919 -1317.894402 -1325.803525 -1333.508708 -1225.577788
1772      gdb_1773                   NC1CC1(O)C#N       4.95085    1.933600    1.761970   3.3204   56.15 -0.2420  0.0117  0.2537   732.5348  0.101490 -340.618148 -340.610936 -340.609992 -340.648992  26.318 -1253.211402 -1260.239502 -1267.351689 -1167.691338
1773      gdb_1774                   OC1CC1(O)C#C       5.09165    1.935390    1.766470   2.3038   56.83 -0.2422  0.0231  0.2653   731.6978  0.098941 -344.390227 -344.382893 -344.381949 -344.420997  27.548 -1271.064033 -1278.016205 -1285.128392 -1185.857723
1774      gdb_1775                   OC1CC1(O)C#N       5.07172    1.962910    1.787530   3.5753   51.68 -0.2695  0.0013  0.2708   707.2662  0.088676 -360.495618 -360.488659 -360.487714 -360.526204  25.401 -1188.593662 -1194.891970 -1201.410534 -1109.649265
1775      gdb_1776                   CC1(CC1O)C=O       4.86152    1.865710    1.691570   3.9352   58.71 -0.2487 -0.0178  0.2309   772.5011  0.122670 -345.649886 -345.642135 -345.641191 -345.681490  27.719 -1433.659772 -1442.127379 -1450.425558 -1335.605843
1776      gdb_1777                   CC1CC1(C)C=O       3.87991    2.133360    1.728400   2.7741   65.58 -0.2468 -0.0195  0.2272   798.3756  0.146188 -309.728493 -309.720367 -309.719423 -309.760551  28.993 -1619.319605 -1629.329629 -1638.813800 -1508.435627
1777      gdb_1778                   CC1CC1(O)C=O       4.17102    2.122220    1.771430   2.5444   58.64 -0.2468 -0.0257  0.2211   755.3922  0.122553 -345.652670 -345.644984 -345.644040 -345.684093  27.727 -1435.406757 -1443.915152 -1452.213331 -1337.239249
1778      gdb_1779                   CC1NC1(C)C=O       4.10365    2.157170    1.720540   2.2596   62.47 -0.2557 -0.0328  0.2229   779.3233  0.135142 -325.773278 -325.765395 -325.764451 -325.805058  27.971 -1498.818424 -1508.091752 -1516.982927 -1394.137373
1779      gdb_1780                   CC1OC1(C)C=O       5.02384    1.846450    1.665350   2.6666   58.73 -0.2538 -0.0340  0.2198   791.4555  0.121864 -345.653983 -345.646061 -345.645117 -345.686105  27.548 -1436.230677 -1444.590979 -1452.889158 -1338.501797
1780      gdb_1781                   CN1CC1(C)C=O       4.88176    1.895790    1.716670   3.0762   62.43 -0.2379 -0.0213  0.2166   788.3769  0.134378 -325.759393 -325.751509 -325.750564 -325.791157  28.081 -1490.105462 -1499.378162 -1508.268710 -1385.414370
1781      gdb_1782                   OC1CC1(O)C=O       4.53140    2.152520    1.816550   3.2191   51.37 -0.2487 -0.0274  0.2212   701.5161  0.099080 -381.574917 -381.567674 -381.566730 -381.605867  26.226 -1250.282817 -1257.291465 -1264.403652 -1164.933435
1782      gdb_1783                    CC1(CO)CC1O       4.95676    1.728550    1.560120   1.1297   60.40 -0.2527  0.0677  0.3205   835.1956  0.146501 -346.830523 -346.822237 -346.821293 -346.862654  30.218 -1546.668495 -1556.577490 -1566.061661 -1435.574302
1783      gdb_1784                    CC1CC1(C)CO       4.84348    1.701690    1.545510   1.3572   67.94 -0.2588  0.0756  0.3343   885.5736  0.170089 -310.907666 -310.899076 -310.898131 -310.939975  31.458 -1731.409655 -1742.905620 -1753.575156 -1607.312220
1784      gdb_1785                    CC1CC1(O)CO       5.18756    1.718860    1.584960   0.8857   60.51 -0.2518  0.0620  0.3137   841.9375  0.146556 -346.835129 -346.826814 -346.825870 -346.867377  30.114 -1549.558802 -1559.449599 -1568.933770 -1438.538027
1785      gdb_1786                    CC1NC1(C)CO       4.95259    1.725550    1.543190   1.7477   64.29 -0.2418  0.0631  0.3050   867.5917  0.158678 -326.952797 -326.944295 -326.943351 -326.985399  30.662 -1611.125592 -1621.787598 -1631.864765 -1493.589392
1786      gdb_1787                    CC1OC1(C)CO       5.11709    1.778410    1.583670   2.0298   60.44 -0.2559  0.0833  0.3393   838.6633  0.146244 -346.840727 -346.832489 -346.831545 -346.872904  29.687 -1553.071597 -1563.010712 -1572.494883 -1442.006269
1787      gdb_1788                    CCC1(C)CC1C       3.57463    1.937820    1.602980   0.1214   74.82 -0.2552  0.0874  0.3426   912.3929  0.193436 -274.985796 -274.976984 -274.976040 -275.018407  32.779 -1916.770166 -1929.904557 -1941.760712 -1779.747301
1788      gdb_1789                    CCC1(C)CC1O       3.56238    2.037150    1.659110   1.2653   67.57 -0.2502  0.0829  0.3331   854.3306  0.169908 -310.909223 -310.900761 -310.899817 -310.941389  31.495 -1732.386687 -1743.962973 -1754.633136 -1608.199518
1789      gdb_1790                    CCC1(C)CN1C       3.19180    2.369910    1.751290   1.1668   71.43 -0.2181  0.0820  0.3001   840.2420  0.181796 -291.018995 -291.010463 -291.009519 -291.051110  31.765 -1788.998666 -1801.419579 -1812.682738 -1658.041930
1790      gdb_1791                    CCC1(C)OC1C       3.66715    2.055140    1.647510   1.7245   67.69 -0.2541  0.0902  0.3443   864.8125  0.169253 -310.917344 -310.908691 -310.907746 -310.950074  31.318 -1737.482687 -1748.939119 -1759.608655 -1613.649434
1791      gdb_1792                    CCC1(O)CC1C       3.85855    1.926750    1.627370   1.2685   67.67 -0.2483  0.0747  0.3231   870.9935  0.169702 -310.912077 -310.903541 -310.902597 -310.944365  31.661 -1734.177597 -1745.707448 -1756.377611 -1610.066985
1792      gdb_1793                    CCC1(O)CC1O       3.84315    2.020410    1.680880   2.0074   60.51 -0.2437  0.0723  0.3161   814.1813  0.146075 -346.834502 -346.826296 -346.825352 -346.866448  30.432 -1549.165354 -1559.124549 -1568.608720 -1437.955071
1793      gdb_1794                    CN1CC1(C)CO       3.70763    2.014630    1.918600   1.9572   64.20 -0.2295  0.0816  0.3110   796.9409  0.158741 -326.944158 -326.935934 -326.934990 -326.976232  30.119 -1605.704542 -1616.540995 -1626.618162 -1487.837017
1794      gdb_1795                    COC1(C)CC1C       3.56216    2.203070    1.769030   1.0119   68.09 -0.2429  0.0883  0.3312   829.7377  0.169330 -310.902849 -310.894284 -310.893340 -310.935097  31.251 -1728.386944 -1739.898597 -1750.568760 -1604.251231
1795      gdb_1796                    COC1(C)CC1O       3.52257    2.344120    1.836430   2.5203   60.53 -0.2341  0.0820  0.3161   772.0454  0.146017 -346.825502 -346.817381 -346.816437 -346.857289  29.776 -1543.517773 -1553.530306 -1563.014477 -1432.207716
1796      gdb_1797                    OCC1(O)CC1O       4.13941    2.026910    1.713280   1.5296   53.63 -0.2381  0.0649  0.3030   762.3898  0.123072 -382.756724 -382.748887 -382.747943 -382.788277  28.819 -1364.025726 -1372.438739 -1380.736918 -1265.683770
1797      gdb_1798                 CC(=O)C1(CC1)C       3.76910    2.522040    1.749850   2.7069   64.73 -0.2401 -0.0082  0.2319   768.2572  0.146603 -309.736328 -309.728474 -309.727530 -309.768317  28.834 -1624.236138 -1634.416844 -1643.901015 -1513.308862
1798      gdb_1799                 CC(=O)C1(C)CN1       3.81908    2.551210    1.792930   2.6335   61.35 -0.2509 -0.0217  0.2291   743.6651  0.135478 -325.779372 -325.771683 -325.770738 -325.810984  27.856 -1502.642464 -1512.037529 -1520.928076 -1397.855991
1799      gdb_1800                 CC(=O)C1(C)CO1       3.77074    2.612560    1.809330   1.7933   57.34 -0.2466 -0.0235  0.2232   726.1598  0.122083 -345.658421 -345.650583 -345.649638 -345.690561  27.503 -1439.015561 -1447.428575 -1455.726126 -1341.297977
1800      gdb_1801                 CC(=O)C1(CC1)O       3.94033    2.548400    1.791230   2.3978   57.90 -0.2381 -0.0129  0.2252   725.8809  0.122687 -345.660927 -345.653313 -345.652368 -345.692550  27.792 -1440.588099 -1449.141674 -1457.439226 -1342.546093
1801      gdb_1802                 CC1(CC1)C(=O)N       3.85514    2.603290    1.789250   3.4827   61.08 -0.2424  0.0348  0.2772   734.9678  0.136146 -325.808092 -325.800230 -325.799286 -325.840103  28.607 -1520.664523 -1529.951028 -1538.842203 -1416.128426
1802      gdb_1803                 CC1(CN1)C(N)=O       3.87991    2.613900    1.852180   2.9512   57.27 -0.2364  0.0292  0.2655   710.1610  0.125383 -341.851447 -341.844091 -341.843147 -341.882603  27.263 -1399.266004 -1407.980849 -1416.279028 -1300.570761
1803      gdb_1804                 CC1(CO1)C(N)=O       3.92809    2.641020    1.873760   2.1430   53.51 -0.2463  0.0175  0.2638   692.5005  0.112408 -361.733052 -361.725720 -361.724776 -361.764215  26.699 -1337.243014 -1345.084367 -1352.789550 -1245.289728
1804      gdb_1805                 C1CC1(C(=O)N)O       4.01941    2.637190    1.836150   2.8545   54.03 -0.2395  0.0291  0.2686   691.9702  0.113142 -361.734611 -361.727506 -361.726562 -361.765369  26.859 -1338.221301 -1346.205098 -1353.910281 -1246.013873
1805      gdb_1806         [NH3+]C1(CC1)C([O-])=O       3.94011    2.680910    1.841550   5.3705   53.21 -0.2485  0.0216  0.2701   689.4300  0.114014 -361.736259 -361.729402 -361.728458 -361.767103  25.510 -1339.255436 -1347.394855 -1355.100038 -1247.101974
1806      gdb_1807                  CC(C)C1(CC1)C       3.49278    1.981580    1.917750   0.0759   73.94 -0.2626  0.0817  0.3443   852.0802  0.193696 -274.985107 -274.976554 -274.975610 -275.017195  32.603 -1916.337812 -1929.634728 -1941.490883 -1778.986760
1807      gdb_1808                  CC(C)C1(C)CO1       3.48107    2.384180    1.821940   1.7246   66.69 -0.2584  0.0849  0.3432   801.5285  0.169765 -310.910140 -310.901848 -310.900904 -310.942327  30.885 -1732.962112 -1744.645075 -1755.315238 -1608.788121
1808      gdb_1809                  CC(C)C1(CC1)O       3.69975    2.056930    1.943460   1.2668   66.98 -0.2355  0.0665  0.3020   806.1359  0.169130 -310.909285 -310.900583 -310.899639 -310.941881  31.978 -1732.425592 -1743.851276 -1754.521439 -1608.508252
1809      gdb_1810                  CC(O)C1(C)CC1       3.64586    2.016360    1.972280   1.3608   67.20 -0.2606  0.0735  0.3341   804.9382  0.170023 -310.911163 -310.902805 -310.901861 -310.943092  31.455 -1733.604054 -1745.245601 -1755.915764 -1609.268166
1810      gdb_1811                  CC(O)C1(C)CN1       3.55391    2.499740    1.805760   2.6786   63.57 -0.2329  0.0638  0.2967   772.3621  0.159009 -326.954728 -326.946554 -326.945610 -326.986558  30.426 -1612.337312 -1623.205141 -1633.282308 -1494.316675
1811      gdb_1812                  CC(O)C1(C)CO1       3.59461    2.565850    1.816710   1.7585   59.70 -0.2613  0.0854  0.3467   752.9237  0.146503 -346.840597 -346.832753 -346.831808 -346.872125  29.333 -1552.990021 -1563.176375 -1572.659918 -1441.517440
1812      gdb_1813                  CC(O)C1(O)CC1       3.84077    2.087030    1.975160   2.2253   59.92 -0.2543  0.0608  0.3150   761.9289  0.146589 -346.838572 -346.830649 -346.829705 -346.870101  30.003 -1551.719315 -1561.856096 -1571.340267 -1440.247362
1813      gdb_1814                  CC(C)(C)C1CC1       3.69457    1.986430    1.876570   0.0705   73.84 -0.2713  0.0812  0.3525   847.1208  0.193309 -274.982053 -274.973480 -274.972535 -275.014341  32.783 -1914.421400 -1927.705765 -1939.561293 -1777.195849
1814      gdb_1815                  CC(C)(C)C1CO1       3.82247    2.044890    1.941710   1.6774   66.77 -0.2615  0.0811  0.3426   799.3187  0.169606 -310.906738 -310.898496 -310.897552 -310.938503  30.942 -1730.827327 -1742.541665 -1753.211828 -1606.388527
1815      gdb_1816                  CC(C)(C1CC1)O       3.86324    1.999150    1.911050   1.4185   66.74 -0.2565  0.0793  0.3358   805.2837  0.169757 -310.911529 -310.903206 -310.902262 -310.943554  31.651 -1733.833722 -1745.497232 -1756.167395 -1609.558075
1816      gdb_1817                  CC(C)(O)C1CN1       3.97959    2.124210    1.966920   2.7471   63.41 -0.2350  0.0595  0.2944   768.9943  0.158694 -326.955365 -326.947177 -326.946232 -326.987038  30.629 -1612.737036 -1623.596079 -1633.672618 -1494.617879
1817      gdb_1818                  CC(C)(O)C1CO1       4.05904    2.156030    1.989020   1.5465   59.77 -0.2620  0.0839  0.3459   748.4251  0.146283 -346.839595 -346.831766 -346.830822 -346.870906  29.424 -1552.361257 -1562.557023 -1572.041194 -1440.752506
1818      gdb_1819                 N=C1NC(=O)C=C1       6.83462    2.336170    1.741050   1.0330   56.76 -0.2673 -0.0808  0.1865   652.7378  0.080633 -339.490841 -339.485274 -339.484329 -339.520160  20.745 -1173.667733 -1179.950981 -1185.876548 -1100.561680
1819      gdb_1820                 N=C1OC(=O)C=C1       6.79694    2.455610    1.803900   2.3239   52.72 -0.2894 -0.0955  0.1939   625.2566  0.068242 -359.368793 -359.363540 -359.362596 -359.397857  19.278 -1109.352453 -1114.944186 -1120.277385 -1042.823949
1820      gdb_1821                 C1C(=O)C=CC1=O       6.70388    2.192740    1.669360   1.6419   54.38 -0.2518 -0.0964  0.1555   671.7409  0.078672 -343.305175 -343.299460 -343.298516 -343.334936  20.722 -1218.035757 -1224.226761 -1230.152956 -1145.567253
1821      gdb_1822                 C1=CC(=O)NC1=O       6.83336    2.356530    1.752250   1.4624   50.36 -0.2714 -0.0965  0.1749   633.9726  0.068352 -359.388326 -359.382918 -359.381974 -359.417566  19.810 -1121.609587 -1127.104055 -1132.437254 -1055.191524
1822      gdb_1823                  N=C1CC(=O)CO1       6.47269    2.165290    1.656010   1.3644   51.90 -0.2640 -0.0446  0.2194   691.9104  0.090172 -360.547370 -360.541252 -360.540308 -360.578038  21.790 -1221.068508 -1227.894551 -1234.413742 -1142.175567
1823      gdb_1824                  N=C1CCC(=O)N1       5.85945    2.240950    1.653930   0.6383   56.66 -0.2573 -0.0057  0.2516   706.2650  0.103992 -340.699868 -340.693683 -340.692739 -340.730933  22.338 -1304.491437 -1312.163990 -1319.276177 -1219.110052
1824      gdb_1825                  N=C1CCC(=O)O1       5.82532    2.355610    1.717550   2.4934   51.92 -0.2786 -0.0143  0.2644   676.8746  0.091258 -360.574432 -360.568475 -360.567531 -360.604905  21.257 -1238.050157 -1244.977228 -1251.496419 -1159.034851
1825      gdb_1826                  N=C1CNC(=O)N1       6.49521    2.266870    1.699740   1.1199   52.81 -0.2524  0.0051  0.2575   676.3686  0.092687 -356.758284 -356.752146 -356.751201 -356.788406  22.247 -1192.543831 -1199.356697 -1205.875260 -1112.948080
1826      gdb_1827                  N=C1CNC(=O)O1       6.45324    2.378480    1.757140   3.1921   48.63 -0.2778 -0.0052  0.2726   649.3632  0.080072 -376.634518 -376.628525 -376.627581 -376.665034  20.887 -1127.150491 -1133.165792 -1139.091987 -1054.539542
1827      gdb_1828                  N=C1COC(=N)N1       6.64396    2.285980    1.719290   0.4437   54.82 -0.2499  0.0033  0.2533   675.5751  0.092521 -356.728392 -356.722478 -356.721534 -356.758258  21.743 -1173.786332 -1180.739760 -1187.258951 -1094.029939
1828      gdb_1829                  N=C1COC(=O)N1       6.72840    2.294250    1.729600   2.2858   49.18 -0.2757 -0.0088  0.2669   656.4780  0.080572 -376.633716 -376.628022 -376.627078 -376.663421  20.546 -1126.647229 -1132.850155 -1138.776350 -1053.527370
1829      gdb_1830                  N=C1COC(=O)O1       6.67626    2.407240    1.789370   2.4678   45.00 -0.3014 -0.0204  0.2810   629.7706  0.067972 -396.507540 -396.502087 -396.501143 -396.537093  19.209 -1059.741592 -1065.207195 -1070.540394  -993.263916
1830      gdb_1831                  N=C1NC(=O)CO1       6.67684    2.303840    1.731630   1.4121   49.76 -0.2671 -0.0122  0.2549   655.7217  0.080471 -376.631067 -376.625417 -376.624473 -376.660653  20.584 -1124.984958 -1131.215494 -1137.141689 -1051.790425
1831      gdb_1832                  N=C1NCC(=O)N1       6.45297    2.270660    1.701220   0.8473   53.30 -0.2398 -0.0025  0.2373   676.2596  0.092663 -356.752251 -356.746255 -356.745311 -356.782049  22.224 -1188.758070 -1195.660041 -1202.179232 -1108.959005
1832      gdb_1833                  C1CC(=O)CC1=O       5.76933    2.108700    1.602650   1.5763   53.67 -0.2427 -0.0443  0.1984   721.4989  0.100767 -344.506029 -344.499521 -344.498577 -344.538796  23.054 -1343.730830 -1351.201325 -1358.313512 -1259.777656
1833      gdb_1834                  C1CC(=O)NC1=O       5.90514    2.256920    1.666300   1.8411   51.44 -0.2595 -0.0191  0.2404   686.2081  0.091851 -360.602876 -360.596931 -360.595987 -360.633206  21.343 -1255.899023 -1262.833625 -1269.352816 -1176.793983
1834      gdb_1835                  C1C(=O)CNC1=O       6.37633    2.135220    1.632040   2.3925   50.90 -0.2490 -0.0394  0.2096   694.6093  0.090607 -360.575745 -360.569559 -360.568615 -360.606346  22.122 -1238.874076 -1245.657448 -1252.176639 -1159.939091
1835      gdb_1836                C1C(=O)NC(=O)N1       6.54357    2.282090    1.710800   2.3661   47.87 -0.2660 -0.0096  0.2565   656.8511  0.080444 -376.661483 -376.655485 -376.654541 -376.691657  21.211 -1144.071271 -1150.083435 -1156.009630 -1071.245714
1836      gdb_1837                  CC1=CC(=N)OC1       6.58579    2.061840    1.601530   3.8779   63.45 -0.2395 -0.0235  0.2160   755.4821  0.114302 -324.609784 -324.603316 -324.602372 -324.640045  23.689 -1396.567088 -1404.951235 -1412.656418 -1304.303812
1837      gdb_1838                  CC1=CC(=O)CC1       5.79053    2.025400    1.543160   4.1110   65.26 -0.2311 -0.0364  0.1947   786.6695  0.125301 -308.569875 -308.563072 -308.562127 -308.600747  24.748 -1520.128002 -1529.191115 -1537.488666 -1421.870761
1838      gdb_1839                  CC1=CC(=O)NC1       6.45943    2.036570    1.578720   4.6322   60.80 -0.2383 -0.0204  0.2178   758.1085  0.114051 -324.634377 -324.627477 -324.626532 -324.665631  24.429 -1411.999416 -1420.112480 -1427.817036 -1320.359257
1839      gdb_1840                  CC1=CC(=O)OC1       6.66772    2.065920    1.608800   5.3163   57.16 -0.2647 -0.0380  0.2268   736.1728  0.102151 -344.512144 -344.505822 -344.504878 -344.542367  22.714 -1347.568047 -1355.155259 -1362.267446 -1262.018490
1840      gdb_1841                  NC1=CC(=N)OC1       6.75586    2.116110    1.629730   5.2991   60.68 -0.2142 -0.0008  0.2134   719.0217  0.103717 -340.662316 -340.656110 -340.655166 -340.692071  23.596 -1280.927219 -1288.586594 -1295.698781 -1194.723798
1841      gdb_1842                  C1CC(=O)C=C1N       5.95949    2.079390    1.572080   5.9497   63.01 -0.2157 -0.0080  0.2078   748.7227  0.114878 -324.628594 -324.622000 -324.621055 -324.659010  24.681 -1408.370532 -1416.675614 -1424.380169 -1316.204520
1842      gdb_1843                C1C(=CC(=O)N1)N       6.59864    2.096140    1.611170   5.8308   58.17 -0.2205 -0.0004  0.2201   720.0313  0.103848 -340.687222 -340.680857 -340.679913 -340.717088  24.108 -1296.555958 -1304.115559 -1311.227746 -1210.422190
1843      gdb_1844                C1C(=CC(=O)O1)N       6.82130    2.127960    1.639920   6.8715   54.55 -0.2355 -0.0125  0.2229   698.5840  0.091567 -360.567154 -360.561074 -360.560130 -360.596845  22.700 -1233.483146 -1240.333034 -1246.852225 -1153.977128
1844      gdb_1845                  CC1=CCC(=O)C1       6.04704    1.983900    1.536070   2.8314   63.36 -0.2387 -0.0142  0.2245   788.4717  0.124501 -308.560759 -308.553965 -308.553021 -308.591588  25.065 -1514.407630 -1523.476390 -1531.774569 -1416.123406
1845      gdb_1846                  CC1=CCC(=O)N1       6.10021    2.125470    1.607600   3.6461   60.00 -0.2108  0.0052  0.2160   747.8167  0.113810 -324.634527 -324.627867 -324.626923 -324.664897  24.669 -1412.093543 -1420.357209 -1428.062392 -1319.898666
1846      gdb_1847                  CC1=CNC(=O)C1       6.83669    1.976840    1.562990   3.4337   60.41 -0.2076  0.0020  0.2096   763.2752  0.113831 -324.631468 -324.624768 -324.623824 -324.661894  24.669 -1410.173993 -1418.412558 -1426.117741 -1318.014256
1847      gdb_1848                  CC1=NCC(=N)N1       6.40785    2.145260    1.639860   3.8280   60.78 -0.2269  0.0032  0.2301   739.6791  0.114643 -320.793270 -320.786548 -320.785604 -320.823830  24.491 -1350.831094 -1359.055227 -1366.760410 -1258.395253
1848      gdb_1849                  CC1=NCC(=O)N1       6.46026    2.158020    1.650780   3.1270   55.58 -0.2441 -0.0093  0.2348   719.4311  0.102655 -340.697732 -340.691316 -340.690372 -340.727945  23.305 -1303.151078 -1310.678676 -1317.790863 -1217.235056
1849      gdb_1850                  CC1=NCC(=O)O1       6.38801    2.271230    1.711030   2.2234   51.48 -0.2707 -0.0211  0.2496   690.0922  0.090271 -360.575277 -360.569143 -360.568199 -360.605281  21.917 -1238.580402 -1245.396405 -1251.915596 -1159.270794
1850      gdb_1851                C1C(=O)NC(=N1)N       6.59712    2.221520    1.683130   3.8761   52.23 -0.2349  0.0043  0.2392   684.1636  0.092292 -356.752533 -356.746438 -356.745494 -356.782260  22.810 -1188.935027 -1195.774875 -1202.294066 -1109.091410
1851      gdb_1852                  CC1CC(=O)C=C1       5.72871    2.062740    1.649090   3.6273   63.62 -0.2358 -0.0431  0.1927   757.8619  0.125647 -308.561152 -308.554569 -308.553625 -308.591899  24.414 -1514.654241 -1523.855406 -1532.153585 -1416.318561
1852      gdb_1853                  CC1NC(=O)C=C1       5.82001    2.202660    1.733960   4.3063   59.89 -0.2415 -0.0264  0.2151   717.7613  0.114539 -324.629301 -324.622779 -324.621835 -324.659780  24.071 -1408.814181 -1417.164443 -1424.869626 -1316.687702
1853      gdb_1854                  CC1OC(=N)C=C1       5.68569    2.313160    1.794240   3.4684   62.02 -0.2446 -0.0290  0.2155   705.8206  0.114542 -324.606977 -324.600730 -324.599786 -324.636954  23.441 -1394.805670 -1403.328497 -1411.033680 -1302.364182
1854      gdb_1855                  CC1OC(=O)C=C1       5.74301    2.325820    1.806980   4.7487   56.10 -0.2676 -0.0437  0.2239   686.7138  0.102419 -344.508729 -344.502645 -344.501701 -344.538606  22.441 -1345.425104 -1353.161663 -1360.273850 -1259.658429
1855      gdb_1856                  OC1CC(=O)C=C1       6.02435    2.091080    1.653580   4.0440   56.42 -0.2421 -0.0505  0.1915   713.2796  0.102002 -344.481802 -344.475458 -344.474514 -344.512213  23.265 -1328.528169 -1336.101575 -1343.213762 -1243.096584
1856      gdb_1857                   CC1CC(C)C=C1       5.12440    1.909310    1.571390   0.1979   73.05 -0.2347  0.0280  0.2626   861.4228  0.172241 -273.806874 -273.799453 -273.798509 -273.838115  28.317 -1804.837621 -1817.067771 -1827.737934 -1680.326030
1857      gdb_1858                   CC1CC(O)C=C1       5.20515    1.938600    1.601480   1.6855   65.54 -0.2457  0.0143  0.2600   810.3362  0.148942 -309.731599 -309.724469 -309.723525 -309.762687  27.012 -1621.268648 -1631.903670 -1641.387841 -1509.775986
1858      gdb_1859                   CC1OC(C)C=C1       4.66538    2.248180    1.811900   1.3262   66.28 -0.2305  0.0176  0.2480   766.1778  0.147908 -309.732713 -309.725486 -309.724542 -309.763832  26.947 -1621.967693 -1632.541847 -1642.026018 -1510.494484
1859      gdb_1860                   OC1CC(O)C=C1       5.38382    1.953510    1.616570   1.2877   58.18 -0.2601  0.0011  0.2611   762.9675  0.125543 -345.655745 -345.648913 -345.647969 -345.686551  25.757 -1437.336347 -1446.380635 -1454.678814 -1338.781666
1860      gdb_1861                   CC1=CCC(O)C1       4.84978    2.050940    1.689570   1.1519   66.41 -0.2277  0.0351  0.2628   793.8003  0.148494 -309.736797 -309.729561 -309.728617 -309.767827  27.213 -1624.530440 -1635.098946 -1644.583117 -1513.001383
1861      gdb_1862                   CC1CC=C(C)C1       5.51087    1.839130    1.467000   0.2318   73.57 -0.2237  0.0359  0.2596   891.0964  0.172034 -273.812813 -273.805266 -273.804322 -273.844104  28.533 -1808.564397 -1820.715481 -1831.385644 -1684.084181
1862      gdb_1863                   CC1CN=C(C)O1       5.28499    2.178520    1.720090   1.4516   61.55 -0.2385  0.0334  0.2719   767.8640  0.137068 -325.812267 -325.805047 -325.804103 -325.843756  25.848 -1523.284373 -1532.973739 -1541.864914 -1418.420716
1863      gdb_1864                   CC1CC(=O)CO1       4.75747    2.230690    1.863280   2.0194   56.61 -0.2438 -0.0242  0.2196   715.7164  0.124654 -345.680616 -345.673856 -345.672912 -345.711480  24.789 -1452.943124 -1462.032592 -1470.330771 -1354.424838
1864      gdb_1865                   CC1CCC(=N)O1       4.83654    2.283340    1.831240   3.2588   61.62 -0.2527  0.0329  0.2856   734.0830  0.138268 -325.810616 -325.803923 -325.802979 -325.841237  25.091 -1522.248355 -1532.268419 -1541.159594 -1416.840021
1865      gdb_1866                   CC1CCC(=O)C1       5.40475    1.937630    1.518580   2.8932   64.05 -0.2344 -0.0117  0.2228   821.8412  0.148652 -309.763576 -309.756570 -309.755626 -309.794547  26.394 -1641.334503 -1652.047337 -1661.531508 -1529.768423
1866      gdb_1867                   CC1CCC(=O)N1       5.34973    2.077980    1.599240   3.8960   61.28 -0.2359  0.0378  0.2737   781.0318  0.138466 -325.835955 -325.829144 -325.828200 -325.866649  25.500 -1538.148806 -1548.094823 -1556.985998 -1432.786280
1867      gdb_1868                   CC1CCC(=O)O1       4.85801    2.297800    1.834900   4.3568   56.59 -0.2622  0.0169  0.2791   716.7479  0.126049 -345.713205 -345.706638 -345.705693 -345.743788  24.168 -1473.393015 -1482.603592 -1490.901143 -1374.698399
1868      gdb_1869                   CC1CNC(=O)C1       5.87842    1.961180    1.553800   3.8461   60.89 -0.2362  0.0379  0.2741   793.3054  0.138559 -325.833302 -325.826478 -325.825534 -325.863985  25.453 -1536.484024 -1546.421884 -1555.313059 -1431.114596
1869      gdb_1870                   CC1CNC(=O)N1       5.03875    2.286280    1.866580   4.0450   57.00 -0.2446  0.0632  0.3078   707.6316  0.127728 -341.892484 -341.885920 -341.884976 -341.922752  24.681 -1425.017091 -1434.228923 -1442.527102 -1325.764620
1870      gdb_1871                   CC1CNC(=O)O1       5.73693    2.218150    1.705520   4.9124   53.69 -0.2604  0.0537  0.3141   720.3875  0.115126 -361.773017 -361.766571 -361.765626 -361.803395  23.489 -1362.321411 -1370.718737 -1378.423292 -1269.875531
1871      gdb_1872                   CC1COC(=N)C1       6.03552    1.984230    1.578260   3.2473   61.95 -0.2542  0.0328  0.2870   789.4531  0.138297 -325.807242 -325.800516 -325.799571 -325.837836  25.089 -1520.131140 -1530.130496 -1539.021043 -1414.705863
1872      gdb_1873                   CC1COC(=N)O1       5.19758    2.380470    1.915720   4.3275   54.71 -0.2522  0.0577  0.3099   686.5178  0.114565 -361.740062 -361.733629 -361.732685 -361.770605  23.283 -1341.641852 -1350.047335 -1357.752518 -1249.299510
1873      gdb_1874                   CC1COC(=O)C1       6.08998    1.986340    1.583630   4.4525   56.82 -0.2631  0.0158  0.2789   770.8415  0.126141 -345.709596 -345.703023 -345.702079 -345.740109  24.142 -1471.128335 -1480.335147 -1488.633326 -1372.389793
1874      gdb_1875                   CC1COC(=O)N1       5.13436    2.318290    1.888770   5.0028   53.30 -0.2613  0.0538  0.3151   690.2779  0.115264 -361.770383 -361.763991 -361.763047 -361.800705  23.395 -1360.668553 -1369.099764 -1376.804947 -1268.187531
1875      gdb_1876                   CC1COC(=O)O1       5.93197    2.238610    1.734490   5.2552   50.06 -0.2898  0.0421  0.3319   700.9639  0.102611 -381.648857 -381.642579 -381.641635 -381.679327  22.184 -1296.680833 -1304.295027 -1311.407214 -1211.030247
1876      gdb_1877                   CC1OCC(=N)O1       5.25222    2.345890    1.875540   2.1299   54.72 -0.2682  0.0221  0.2903   691.6663  0.113906 -361.732840 -361.726264 -361.725319 -361.763621  23.630 -1337.109982 -1345.425732 -1353.130287 -1244.916988
1877      gdb_1878                   CC1OCC(=O)O1       5.83670    2.256190    1.738480   2.9586   50.43 -0.2728  0.0037  0.2765   698.5175  0.101746 -381.635881 -381.629515 -381.628571 -381.666299  22.667 -1288.538276 -1296.097249 -1303.209436 -1202.855059
1878      gdb_1879                   CN1CCC(=O)C1       4.78780    2.228210    1.843110   2.3608   60.05 -0.2110 -0.0175  0.1935   728.8912  0.137146 -325.789320 -325.782467 -325.781523 -325.820263  25.377 -1508.884924 -1518.804586 -1527.695761 -1403.678647
1879      gdb_1880                   OC1CCC(=O)C1       5.59112    1.966040    1.538510   2.2377   56.85 -0.2381 -0.0172  0.2209   771.3820  0.125144 -345.686487 -345.679746 -345.678801 -345.717243  25.187 -1456.627229 -1465.728620 -1474.026171 -1358.041173
1880      gdb_1881                   OC1CNC(=O)C1       4.95313    2.252300    1.852880   4.9008   53.80 -0.2388  0.0378  0.2766   692.3753  0.114863 -361.755551 -361.749005 -361.748061 -361.786087  24.175 -1351.361339 -1359.695914 -1367.401097 -1259.014605
1881      gdb_1882                   OC1COC(=N)C1       4.88189    2.327890    1.936280   4.1525   54.78 -0.2550  0.0311  0.2860   681.0938  0.114594 -361.729140 -361.722725 -361.721781 -361.759506  23.756 -1334.788199 -1343.204977 -1350.910160 -1242.334788
1882      gdb_1883                   OC1COC(=O)C1       4.96724    2.326890    1.931370   5.0903   49.80 -0.2661  0.0143  0.2803   664.8513  0.102459 -381.631601 -381.625358 -381.624414 -381.661856  22.786 -1285.852537 -1293.488694 -1300.600881 -1200.067037
1883      gdb_1884                   CC1=CC(O)CC1       4.90852    2.003560    1.615280   2.0953   66.41 -0.2397  0.0186  0.2583   810.2611  0.148823 -309.737951 -309.730634 -309.729690 -309.769209  27.253 -1625.254585 -1635.772263 -1645.256434 -1513.868600
1884      gdb_1885                   CC1CCC(C)=C1       5.13505    1.892880    1.492700   0.2785   74.16 -0.2244  0.0345  0.2589   885.4255  0.172142 -273.812881 -273.805312 -273.804368 -273.844170  28.538 -1808.607067 -1820.744346 -1831.414509 -1684.125597
1885      gdb_1886                   CC1COC(C)=N1       5.46651    2.114730    1.682520   1.1078   61.96 -0.2397  0.0312  0.2709   778.6217  0.137115 -325.810050 -325.802785 -325.801841 -325.841588  25.863 -1521.893185 -1531.554314 -1540.445489 -1417.060277
1886      gdb_1887                   CC1OCC(C)=C1       5.46976    1.978270    1.596710   1.7015   67.26 -0.2254  0.0239  0.2494   821.9987  0.147795 -309.734363 -309.726916 -309.725972 -309.765752  27.105 -1623.003083 -1633.439185 -1642.923356 -1511.699301
1887      gdb_1888                    CC1CC(O)CO1       3.78471    2.508250    2.114490   1.6322   59.98 -0.2407  0.0706  0.3113   709.7029  0.148644 -346.861074 -346.853813 -346.852869 -346.892385  26.898 -1565.839523 -1576.391714 -1585.875885 -1454.230772
1888      gdb_1889                    CC1CCC(C)C1       4.95486    1.791850    1.442230   0.1533   74.22 -0.2990  0.0815  0.3805   929.9492  0.196059 -275.014300 -275.006377 -275.005433 -275.046602  29.889 -1934.656683 -1948.348929 -1960.205084 -1797.439917
1889      gdb_1890                    CC1CCC(C)O1       4.81663    2.021640    1.573870   1.2058   67.60 -0.2459  0.0852  0.3311   851.3752  0.172079 -310.942587 -310.934911 -310.933967 -310.974709  28.329 -1753.322897 -1765.392405 -1776.062568 -1629.108118
1890      gdb_1891                    CC1CCC(O)C1       4.48326    1.949440    1.646790   1.6282   66.54 -0.2545  0.0659  0.3204   833.7100  0.172550 -310.937644 -310.930087 -310.929143 -310.969737  28.622 -1750.221120 -1762.365302 -1773.035465 -1625.988143
1891      gdb_1892                    CC1COC(C)C1       5.34368    1.863760    1.529080   1.5746   67.48 -0.2369  0.0850  0.3219   868.0234  0.172026 -310.938181 -310.930500 -310.929556 -310.970011  28.351 -1750.558092 -1762.624463 -1773.294626 -1626.160081
1892      gdb_1893                    CC1COC(C)O1       5.25046    2.086700    1.658720   1.1310   60.71 -0.2510  0.0914  0.3423   795.1278  0.148060 -346.869123 -346.861667 -346.860723 -346.900929  26.742 -1570.890343 -1581.320170 -1590.804341 -1459.592209
1893      gdb_1894                    OC1CCC(O)C1       4.38502    2.088070    1.767840   2.5769   59.69 -0.2565  0.0723  0.3287   764.2333  0.149223 -346.861635 -346.854448 -346.853504 -346.893055  27.227 -1566.191555 -1576.790182 -1586.274354 -1454.651203
1894      gdb_1895                  CC12CC(C1)C2O       3.51483    2.919940    2.196370   1.4419   64.38 -0.2481  0.0747  0.3228   686.9040  0.148548 -309.672030 -309.665257 -309.664313 -309.702169  26.574 -1583.888564 -1594.747608 -1604.231779 -1471.800397
1895      gdb_1896                  CC12CC(O1)C2O       3.71564    3.075050    2.300730   1.7143   57.21 -0.2485  0.0843  0.3328   639.2956  0.124503 -345.592410 -345.586031 -345.585087 -345.622228  24.895 -1397.593065 -1406.921614 -1415.219793 -1298.418405
1896      gdb_1897                  CC1C2CC1(C)C2       3.45151    2.831730    2.133940   0.2293   71.96 -0.2831  0.0954  0.3785   734.3806  0.172164 -273.744309 -273.737277 -273.736332 -273.774697  27.722 -1765.577520 -1778.051772 -1788.721307 -1640.530664
1897      gdb_1898                  CC1C2CC1(C)O2       3.71321    2.765730    2.166130   1.9158   64.46 -0.2295  0.0894  0.3189   701.7911  0.147485 -309.660190 -309.653234 -309.652290 -309.690580  26.793 -1576.458858 -1587.203067 -1596.687238 -1464.528195
1898      gdb_1899                  CC1C2CC1(O)C2       3.55371    2.907410    2.198700   1.1690   64.45 -0.2568  0.0813  0.3381   687.8277  0.148672 -309.671865 -309.665127 -309.664182 -309.701988  26.541 -1583.785025 -1594.666031 -1604.149575 -1471.686818
1899      gdb_1900                  CC1N2CC1(C)C2       3.56857    2.860640    2.149370   1.9019   68.19 -0.2222  0.0866  0.3089   714.8329  0.160466 -289.769718 -289.762735 -289.761790 -289.800169  27.009 -1632.917725 -1644.533544 -1654.610084 -1514.287776
1900      gdb_1901                  CC1N2CC1(O)C2       3.65023    2.953080    2.215790   1.5553   61.08 -0.2406  0.0709  0.3115   667.9240  0.137070 -325.699665 -325.693006 -325.692062 -325.729800  25.744 -1452.625604 -1462.667003 -1471.558178 -1346.912300
1901      gdb_1902                  OC1C2CC1(O)C2       3.66332    3.024230    2.276020   1.9264   57.01 -0.2549  0.0727  0.3275   637.2812  0.125251 -345.600119 -345.593712 -345.592768 -345.629875  25.239 -1402.430532 -1411.741510 -1420.039689 -1303.216966
1902      gdb_1903                 CC12CC(=O)C1N2       5.92556    2.150820    1.899470   2.5921   58.63 -0.2409 -0.0197  0.2212   692.7493  0.113376 -324.557240 -324.550872 -324.549928 -324.587289  23.948 -1363.595255 -1372.042153 -1379.747336 -1271.198947
1903      gdb_1904                 CC12CC(=O)C1O2       6.26209    2.144720    1.894350   3.2317   54.64 -0.2432 -0.0269  0.2164   680.5569  0.100141 -344.433943 -344.427581 -344.426636 -344.464028  23.552 -1298.496216 -1306.058327 -1313.169887 -1212.860063
1904      gdb_1905                 CC12CC1C(=N)O2       5.71776    2.335010    1.976750   3.0639   59.57 -0.2574  0.0223  0.2797   677.5116  0.113328 -324.555249 -324.548951 -324.548007 -324.585094  23.995 -1362.345884 -1370.836709 -1378.541892 -1269.821565
1905      gdb_1906                 CC12CC1C(=O)C2       5.57165    2.150700    1.890080   3.5071   62.13 -0.2378 -0.0050  0.2328   711.9686  0.124714 -308.516808 -308.510297 -308.509353 -308.546939  24.837 -1486.827982 -1496.074327 -1504.372506 -1388.105756
1906      gdb_1907                 CC12CC1C(=O)N2       5.94592    2.230380    1.919510   3.9568   58.22 -0.2431  0.0119  0.2549   684.8097  0.113757 -324.576206 -324.569924 -324.568980 -324.606000  24.020 -1375.496590 -1383.997455 -1391.702638 -1282.940268
1907      gdb_1908                 CC12CC1C(=O)O2       5.75701    2.350710    1.993590   4.4405   54.23 -0.2727  0.0039  0.2766   658.0128  0.101312 -344.458979 -344.452841 -344.451897 -344.488754  22.959 -1314.206531 -1321.909204 -1329.021391 -1228.375850
1908      gdb_1909                 CC12CN1C(=O)C2       5.86536    2.254780    1.973080   4.1201   57.82 -0.2458 -0.0083  0.2375   677.1084  0.112973 -324.564634 -324.558215 -324.557271 -324.594681  24.059 -1368.235056 -1376.649952 -1384.355135 -1275.837494
1909      gdb_1910                 OC12CC1C(=O)C2       5.83122    2.198780    1.896260   4.0266   55.15 -0.2383 -0.0084  0.2299   667.7782  0.100746 -344.436348 -344.430001 -344.429057 -344.466377  23.880 -1300.005375 -1307.576899 -1314.689086 -1214.334081
1910      gdb_1911                  CC12CC(O)C1N2       5.99311    2.094960    1.842930   2.6597   60.73 -0.2454  0.0697  0.3151   728.2412  0.136955 -325.736331 -325.729427 -325.728483 -325.766735  26.283 -1475.633849 -1485.521508 -1494.412683 -1370.089345
1911      gdb_1912                  CC12CC(O)C1O2       6.18390    2.123700    1.876550   2.2367   56.77 -0.2469  0.0811  0.3280   707.5833  0.124283 -345.619715 -345.613034 -345.612089 -345.649948  25.449 -1414.727198 -1423.866239 -1432.163791 -1315.812954
1912      gdb_1913                  CC12CC1C(O)C2       5.72782    2.062650    1.809100   1.4534   64.36 -0.2448  0.0780  0.3228   752.6671  0.148174 -309.691584 -309.684513 -309.683569 -309.722094  27.240 -1596.158875 -1606.830921 -1616.315092 -1484.303514
1913      gdb_1914                  CC1CC2(C)CC12       5.56538    2.002930    1.763510   0.3049   71.49 -0.2416  0.0919  0.3336   806.6267  0.171642 -273.765901 -273.758554 -273.757610 -273.796600  28.533 -1779.126694 -1791.403281 -1802.073444 -1654.274994
1914      gdb_1915                  CC1CC2(C)OC12       6.02812    2.057230    1.821300   1.8176   64.30 -0.2433  0.0925  0.3357   762.7810  0.147372 -309.693538 -309.686393 -309.685449 -309.724128  27.121 -1597.385028 -1608.010638 -1617.494809 -1485.579867
1915      gdb_1916                  CC1CC2(O)CC12       5.69634    2.049850    1.800690   1.0968   63.93 -0.2465  0.0830  0.3295   755.4915  0.147979 -309.688191 -309.681127 -309.680183 -309.718614  27.422 -1594.029737 -1604.706175 -1614.190346 -1482.119782
1916      gdb_1917                  CC1OC2(C)CC12       5.64156    2.165260    1.878810   1.5149   64.44 -0.2270  0.0916  0.3186   748.2430  0.147393 -309.688569 -309.681458 -309.680514 -309.719077  27.168 -1594.266936 -1604.913881 -1614.398052 -1482.410319
1917      gdb_1918                  CN1CC2(O)CC12       5.95499    2.144420    1.868060   1.9799   61.03 -0.2034  0.0781  0.2816   720.1263  0.136093 -325.717725 -325.710794 -325.709850 -325.748014  26.530 -1463.958417 -1473.829133 -1482.720308 -1358.341749
1918      gdb_1919                  OC1CC2(O)CC12       5.86137    2.117340    1.851610   1.5198   56.84 -0.2459  0.0733  0.3193   701.3333  0.124521 -345.613396 -345.606614 -345.605670 -345.643626  26.109 -1410.761969 -1419.837631 -1428.135810 -1311.845843
1919      gdb_1920                 CC12CC(C1)C=C2       4.64219    2.841680    2.444880   0.1766   68.19 -0.2212  0.0180  0.2391   643.7864  0.149780 -272.554824 -272.548828 -272.547883 -272.584029  24.764 -1647.016597 -1658.363842 -1667.847386 -1534.598360
1920      gdb_1921                 CC12CC(O1)C=C2       4.83714    2.983810    2.546800   1.6938   60.40 -0.2315  0.0033  0.2348   602.1921  0.125388 -308.474441 -308.468592 -308.467648 -308.503585  23.560 -1460.242308 -1469.904064 -1478.202244 -1360.900731
1921      gdb_1922                 OC12CC(C1)C=C2       4.72346    2.939150    2.519580   1.2762   60.66 -0.2275  0.0119  0.2394   597.6453  0.126188 -308.480308 -308.474602 -308.473658 -308.509240  23.618 -1463.923904 -1473.675394 -1481.973573 -1364.449295
1922      gdb_1923                  CC12CC(C1)CC2       4.40490    2.673650    2.320170   0.0761   70.65 -0.2863  0.0864  0.3726   690.2392  0.174209 -273.786179 -273.779919 -273.778975 -273.815657  25.870 -1791.851322 -1804.810010 -1815.480173 -1666.233433
1923      gdb_1924                  CC12CC(C1)CO2       4.53301    2.847550    2.459100   1.4706   63.75 -0.2332  0.0911  0.3243   641.9353  0.149911 -309.705795 -309.699753 -309.698809 -309.735130  24.537 -1605.076406 -1616.394158 -1625.878329 -1492.483721
1924      gdb_1925                  CC12CC(C1)OC2       4.60054    2.741640    2.398430   1.7581   63.42 -0.2348  0.0844  0.3193   648.2453  0.149988 -309.702237 -309.696182 -309.695238 -309.731606  24.498 -1602.843729 -1614.153323 -1623.637494 -1490.272379
1925      gdb_1926                  CC12CC(CC1)O2       4.59129    2.798560    2.420960   1.5838   63.25 -0.2399  0.0895  0.3293   647.4824  0.149831 -309.710255 -309.704117 -309.703173 -309.739703  24.731 -1607.875096 -1619.132607 -1628.616778 -1495.353319
1926      gdb_1927                  OC12CC(C1)CC2       4.46944    2.763620    2.385990   1.3359   63.15 -0.2510  0.0769  0.3279   643.4104  0.150699 -309.712046 -309.706065 -309.705121 -309.741282  24.716 -1608.998964 -1620.354995 -1629.839166 -1496.344156
1927      gdb_1928                  OC12CC(C1)OC2       4.67193    2.832820    2.467900   1.3145   56.05 -0.2408  0.0612  0.3020   602.1286  0.126423 -345.625804 -345.620051 -345.619106 -345.654893  23.319 -1418.548100 -1428.269470 -1436.567021 -1318.915986
1928      gdb_1929                  CC12CC1(C)CC2       3.34607    2.801790    2.091150   0.3154   71.88 -0.2351  0.0889  0.3241   747.3911  0.171348 -273.769835 -273.762367 -273.761423 -273.800602  28.873 -1781.595315 -1793.795972 -1804.466135 -1656.786285
1929      gdb_1930                  CC12CC1(C)OC2       3.59590    2.774490    2.165910   1.7772   64.57 -0.2240  0.0877  0.3117   706.6212  0.147212 -309.687280 -309.680011 -309.679067 -309.717983  27.425 -1593.458077 -1604.005875 -1613.490046 -1481.723824
1930      gdb_1931                  CC12CC1(O)CC2       3.41345    2.894010    2.149530   1.0365   64.60 -0.2387  0.0827  0.3214   701.3287  0.147743 -309.692993 -309.685790 -309.684845 -309.723541  27.719 -1597.043035 -1607.632250 -1617.115793 -1485.211519
1931      gdb_1932                  CC12CC1(O)CO2       3.67706    2.853200    2.216040   2.0250   57.49 -0.2261  0.0729  0.2989   662.1094  0.123614 -345.608535 -345.601588 -345.600644 -345.638911  26.240 -1407.711647 -1416.683771 -1424.981950 -1308.887138
1932      gdb_1933                  CC12CCC1(C)N2       3.43423    2.889080    2.083480   1.8269   68.51 -0.2138  0.0774  0.2912   727.6135  0.159861 -289.811983 -289.804635 -289.803691 -289.842653  28.212 -1659.439393 -1670.826171 -1680.903338 -1540.946868
1933      gdb_1934                  CC12CCC1(C)O2       3.51746    2.945970    2.078110   1.8352   64.63 -0.2370  0.0953  0.3324   712.6813  0.146870 -309.700336 -309.693007 -309.692063 -309.731059  27.702 -1601.650834 -1612.160982 -1621.645153 -1489.929132
1934      gdb_1935                  OC12CC1(O)CC2       3.58459    2.881710    2.165330   2.0516   57.36 -0.2216  0.0728  0.2944   661.7560  0.123890 -345.612830 -345.605786 -345.604842 -345.643420  26.653 -1410.406799 -1419.318054 -1427.616233 -1311.716576
1935      gdb_1936                  N=C1CC(O1)C#C       8.14965    1.677620    1.585110   2.4327   58.39 -0.2697  0.0067  0.2764   762.1666  0.089386 -323.336196 -323.329782 -323.328838 -323.366608  23.417 -1225.230775 -1231.871703 -1238.390894 -1146.433215
1936      gdb_1937                  N=C1CC(O1)C#N       8.16794    1.696220    1.601200   2.7802   53.21 -0.2928 -0.0160  0.2768   736.5782  0.078945 -339.438949 -339.432887 -339.431943 -339.469160  21.428 -1141.105036 -1147.077667 -1153.003862 -1068.558721
1937      gdb_1938                  C#CC1CC(=O)C1       8.81385    1.533200    1.420430   2.1494   60.68 -0.2472 -0.0263  0.2209   818.9650  0.099791 -307.291354 -307.284574 -307.283629 -307.322289  24.887 -1345.696188 -1352.996628 -1360.108187 -1260.849441
1938      gdb_1939                  C1C(CC1=O)C#N       8.74402    1.551310    1.436310   2.2107   55.56 -0.2676 -0.0438  0.2238   791.5046  0.089595 -323.398064 -323.391666 -323.390722 -323.428819  22.736 -1264.053502 -1270.704470 -1277.223661 -1185.471178
1939      gdb_1940                  O=C1CC(N1)C#C       7.95712    1.633310    1.557790   3.3428   57.29 -0.2543  0.0197  0.2740   768.6877  0.089343 -323.360126 -323.353484 -323.352540 -323.390922  24.013 -1240.247066 -1246.744921 -1253.264112 -1161.690469
1940      gdb_1941                  O=C1CC(O1)C#C       8.25538    1.684720    1.594940   3.8907   53.22 -0.2784  0.0006  0.2790   741.7742  0.077382 -343.240623 -343.234390 -343.233446 -343.270891  22.380 -1177.528796 -1183.394750 -1189.320945 -1105.378439
1941      gdb_1942                  O=C1CC(O1)C#N       8.31485    1.701630    1.608610   3.6205   48.21 -0.3048 -0.0226  0.2823   716.9356  0.066943 -359.342366 -359.336482 -359.335537 -359.372435  20.402 -1092.769273 -1097.965047 -1103.297619 -1026.871415
1942      gdb_1943                  N=C1CC(O1)C=O       6.39686    1.892940    1.714700   3.3779   52.74 -0.2656 -0.0433  0.2222   716.6084  0.089255 -360.512026 -360.505631 -360.504687 -360.542899  22.203 -1198.889830 -1205.542053 -1212.061244 -1120.125528
1943      gdb_1944                  C1C(CC1=O)C=O       9.57352    1.431500    1.318950   0.4688   56.48 -0.2604 -0.0344  0.2260   847.3086  0.099769 -344.469516 -344.462773 -344.461829 -344.500826  23.669 -1320.818594 -1328.141624 -1335.253811 -1235.951139
1944      gdb_1945                  O=CC1CC(=O)N1       6.17362    1.874920    1.692310   3.8041   51.87 -0.2595 -0.0431  0.2164   717.5531  0.089433 -360.538828 -360.532323 -360.531379 -360.569716  22.661 -1215.708326 -1222.291523 -1228.810714 -1136.953437
1945      gdb_1946                  O=CC1CC(=O)O1       6.42998    1.912710    1.741790   4.8676   47.88 -0.2766 -0.0503  0.2263   693.6514  0.077251 -380.415966 -380.409727 -380.408783 -380.446784  21.184 -1150.882254 -1156.743816 -1162.670011 -1078.821003
1946      gdb_1947                  C1C(=O)CN1C=O       9.18247    1.613590    1.405620   2.2008   53.31 -0.2609 -0.0482  0.2127   787.1285  0.089185 -360.530885 -360.524349 -360.523405 -360.562089  22.315 -1210.724022 -1217.287766 -1223.806957 -1132.167426
1947      gdb_1948                   CC1CC(C1)C#C       8.12432    1.466870    1.380580   0.8831   70.76 -0.2530  0.0520  0.3049   911.2808  0.147597 -272.544482 -272.536998 -272.536054 -272.575756  28.164 -1640.526899 -1650.940411 -1660.424582 -1529.406978
1948      gdb_1949                   CC1CC(C1)C#N       8.13555    1.478740    1.389750   4.3248   65.32 -0.3031  0.0307  0.3338   884.2992  0.137500 -288.653294 -288.646192 -288.645248 -288.684412  25.976 -1560.203237 -1569.967277 -1578.858452 -1455.362798
1949      gdb_1950                   CC1CC(N1)C#N       8.68697    1.511500    1.416000   4.9629   61.78 -0.2491  0.0181  0.2672   857.3534  0.126064 -304.691748 -304.684761 -304.683817 -304.722776  25.318 -1435.729297 -1444.676320 -1452.974499 -1337.209756
1950      gdb_1951                   CC1CC(O1)C#C       8.53206    1.556150    1.461780   1.7829   63.48 -0.2522  0.0260  0.2782   851.7717  0.123560 -308.467642 -308.460336 -308.459392 -308.499218  26.488 -1455.975875 -1464.723350 -1473.021529 -1358.160399
1951      gdb_1952                   CC1CC(O1)C#N       8.46064    1.575160    1.481020   4.4437   58.19 -0.2781  0.0038  0.2819   823.6716  0.113284 -324.573632 -324.566693 -324.565749 -324.604927  24.444 -1373.881382 -1381.969973 -1389.675156 -1282.266951
1952      gdb_1953                   CN1CC(C1)C#N       7.72364    1.511200    1.451660   3.6113   62.74 -0.2348  0.0245  0.2593   853.6152  0.125823 -304.686811 -304.679865 -304.678921 -304.717750  24.908 -1432.631285 -1441.604036 -1449.902215 -1334.055896
1953      gdb_1954                   OC1CC(C1)C#C       6.78626    1.550440    1.522690   1.4885   62.85 -0.2555  0.0467  0.3022   831.0734  0.124204 -308.469081 -308.461956 -308.461012 -308.500053  26.835 -1456.878860 -1465.739915 -1474.038094 -1358.684369
1954      gdb_1955                   OC1CC(C1)C#N       7.11335    1.562050    1.515350   3.4877   57.94 -0.2768  0.0312  0.3080   807.4133  0.113854 -324.577613 -324.570767 -324.569823 -324.608547  24.798 -1376.379496 -1384.526445 -1392.231628 -1284.538533
1955      gdb_1956                   CC1CC(C1)C=O       7.45043    1.398110    1.340150   3.0097   65.49 -0.2450 -0.0211  0.2238   930.7486  0.147503 -309.722373 -309.714878 -309.713934 -309.754416  26.943 -1615.479250 -1625.885232 -1635.369403 -1504.585859
1956      gdb_1957                   CC1CC(O1)C=O       7.74872    1.595500    1.458190   2.1092   57.62 -0.2428 -0.0304  0.2124   839.2452  0.123321 -345.646965 -345.639631 -345.638687 -345.679153  25.381 -1431.826818 -1440.556096 -1448.854275 -1334.139355
1957      gdb_1958                   CC1CN(C1)C=O       7.31115    1.547130    1.400890   4.3386   63.33 -0.2386  0.0278  0.2664   879.5528  0.136847 -325.790782 -325.783318 -325.782374 -325.823431  25.699 -1509.802342 -1519.338596 -1528.229771 -1405.666596
1958      gdb_1959                   OC1CC(C1)C=O       8.09937    1.410010    1.341650   2.3520   58.03 -0.2509 -0.0229  0.2280   878.0989  0.123924 -345.646914 -345.639701 -345.638757 -345.678510  25.835 -1431.794815 -1440.600022 -1448.898201 -1333.735867
1959      gdb_1960                   C1C(CN1C=O)O       7.86939    1.552770    1.393800   5.0584   56.39 -0.2411  0.0243  0.2654   834.4061  0.113161 -361.712798 -361.705598 -361.704654 -361.745193  24.546 -1324.533447 -1332.457631 -1340.162814 -1233.353252
1960      gdb_1961                   CN=C1CC(C)O1       6.98282    1.651940    1.461590   2.3552   64.23 -0.2449  0.0348  0.2797   872.6199  0.135949 -325.781161 -325.773546 -325.772601 -325.813146  26.737 -1503.765078 -1513.206578 -1522.097126 -1399.212666
1961      gdb_1962                   CCC1CC(=N)O1       6.85766    1.624090    1.433080   2.8517   62.59 -0.2592  0.0306  0.2898   871.1532  0.136814 -325.787161 -325.779995 -325.779051 -325.818536  26.070 -1507.530132 -1517.253384 -1526.144559 -1402.594939
1962      gdb_1963                   CCC1CC(=O)C1       7.52443    1.429140    1.277790   2.9522   64.90 -0.2392 -0.0162  0.2230   946.2511  0.147052 -309.735489 -309.727948 -309.727004 -309.767494  27.467 -1623.709658 -1634.086774 -1643.570945 -1512.792422
1963      gdb_1964                   CCC1CC(=O)N1       7.16538    1.531350    1.365240   3.8940   61.85 -0.2462  0.0378  0.2840   894.6601  0.136738 -325.808333 -325.800958 -325.800014 -325.840001  26.640 -1520.815752 -1530.407855 -1539.299030 -1416.064420
1964      gdb_1965                   CCC1CC(=O)O1       6.91956    1.630450    1.441160   4.1185   57.54 -0.2734  0.0127  0.2862   849.9582  0.124810 -345.692143 -345.685151 -345.684206 -345.723385  25.061 -1460.176420 -1469.120306 -1477.417857 -1361.895333
1965      gdb_1966                   CCN1CC(=O)C1       8.12337    1.505290    1.338450   2.6530   62.33 -0.2298 -0.0228  0.2071   897.3438  0.135420 -325.767721 -325.760417 -325.759472 -325.799190  26.330 -1495.331357 -1504.968012 -1513.858560 -1390.455150
1966      gdb_1967                   COC1CC(=O)C1       8.28620    1.511860    1.353160   2.9680   58.38 -0.2422 -0.0209  0.2212   872.3949  0.123071 -345.650105 -345.642843 -345.641899 -345.681734  25.861 -1433.797197 -1442.571655 -1450.869834 -1335.758956
1967      gdb_1968                   OCC1CC(=N)O1       6.90340    1.679370    1.472960   1.2437   55.23 -0.2659  0.0210  0.2869   807.6631  0.113694 -361.707841 -361.701076 -361.700132 -361.738859  24.500 -1321.422885 -1329.620035 -1337.325218 -1229.378610
1968      gdb_1969                   C1C(CC1=O)CO       7.64253    1.466460    1.310630   3.4830   57.88 -0.2404 -0.0177  0.2227   882.5778  0.123550 -345.655968 -345.648615 -345.647671 -345.688146  26.192 -1437.476282 -1446.193637 -1454.491816 -1339.782543
1969      gdb_1970                   OCC1CC(=O)N1       7.37564    1.558020    1.380550   2.1305   54.52 -0.2545  0.0242  0.2787   837.9924  0.113556 -361.728293 -361.721276 -361.720332 -361.759573  25.178 -1334.256699 -1342.295717 -1350.000900 -1242.376831
1970      gdb_1971                   OCC1CC(=O)O1       7.00548    1.680550    1.477420   2.8699   50.30 -0.2796  0.0025  0.2821   788.3577  0.101670 -381.612648 -381.606056 -381.605112 -381.643529  23.492 -1273.959359 -1281.376516 -1288.488703 -1188.566679
1971      gdb_1972                    CC1CC(CO)C1       6.72748    1.360170    1.256150   1.2181   68.05 -0.2607  0.0784  0.3391  1002.5383  0.171293 -310.908780 -310.900748 -310.899803 -310.941019  29.493 -1732.108700 -1743.954815 -1754.624351 -1607.967340
1972      gdb_1973                    CC1CC(CO)O1       5.27803    1.697250    1.541480   2.6241   60.43 -0.2462  0.0758  0.3220   853.6911  0.148037 -346.839066 -346.831517 -346.830573 -346.871068  27.402 -1552.029305 -1562.400774 -1571.884945 -1440.854163
1973      gdb_1974                    CCC1CC(C)C1       6.49486    1.346050    1.240740   0.1113   75.11 -0.2798  0.0890  0.3688  1060.4553  0.194759 -274.988525 -274.980298 -274.979354 -275.020849  30.760 -1918.482638 -1931.984122 -1943.840277 -1781.279678
1974      gdb_1975                    CCC1CC(C)O1       5.53078    1.583120    1.451440   1.5092   67.98 -0.2395  0.0916  0.3312   935.7818  0.170850 -310.917273 -310.909253 -310.908309 -310.949740  29.154 -1737.438134 -1749.291779 -1759.961942 -1613.439846
1975      gdb_1976                    CCC1CC(O)C1       6.69490    1.363250    1.252720   1.3826   67.86 -0.2525  0.0787  0.3311  1004.3810  0.171229 -310.912991 -310.905014 -310.904070 -310.945115  29.583 -1734.751141 -1746.631768 -1757.301931 -1610.537617
1976      gdb_1977                    COC1CC(C)C1       7.02721    1.421190    1.314430   1.0893   68.50 -0.2433  0.0869  0.3303   983.4652  0.170887 -310.904876 -310.896892 -310.895948 -310.937038  29.118 -1729.658905 -1741.535140 -1752.205303 -1605.469226
1977      gdb_1978                    COC1CC(O)C1       4.49144    2.001490    1.838040   2.4305   60.71 -0.2487  0.0775  0.3261   774.6266  0.147939 -346.827596 -346.820264 -346.819320 -346.858807  27.341 -1544.831777 -1555.339415 -1564.823586 -1433.160275
1978      gdb_1979                    CN1CC(C1)OC       7.55745    1.513680    1.390770   1.5764   65.87 -0.2074  0.0875  0.2949   927.1837  0.159007 -326.934987 -326.927108 -326.926163 -326.966983  28.049 -1599.949657 -1611.002601 -1621.079140 -1482.033186
1979      gdb_1980                    OCC1CC(O)C1       6.95818    1.376850    1.267660   1.8343   60.87 -0.2540  0.0759  0.3299   947.1788  0.147771 -346.833271 -346.825496 -346.824551 -346.865288  28.311 -1548.392890 -1558.622542 -1568.106085 -1437.227161
1980      gdb_1981                   CC(=N)OC1CC1       6.30064    1.677620    1.448850   2.1399   61.95 -0.2610  0.0337  0.2946   866.8092  0.135873 -325.770105 -325.762584 -325.761640 -325.801999  27.037 -1496.827338 -1506.327824 -1515.218999 -1392.217823
1981      gdb_1982                   CC(=O)CC1CC1       5.34125    1.561220    1.384600   2.6593   64.63 -0.2366 -0.0084  0.2282   914.8221  0.146878 -309.727603 -309.719627 -309.718683 -309.761177  28.050 -1618.761122 -1628.865272 -1638.349443 -1508.828448
1982      gdb_1983                   CC(=O)CC1CN1       5.81495    1.594290    1.355080   2.5275   61.14 -0.2427 -0.0164  0.2263   887.9112  0.135744 -325.766945 -325.759193 -325.758249 -325.799808  27.055 -1494.844410 -1504.199941 -1513.091116 -1390.842951
1983      gdb_1984                   CC(=O)CC1CO1       6.46530    1.462150    1.352470   3.3679   57.74 -0.2487 -0.0144  0.2343   910.2191  0.122566 -345.651109 -345.643369 -345.642425 -345.684100  26.453 -1434.427216 -1442.901725 -1451.199904 -1337.243642
1984      gdb_1985                   CC(=O)CN1CC1       5.76194    1.581480    1.444390   2.5562   61.56 -0.2389 -0.0104  0.2285   876.1440  0.134890 -325.760915 -325.753121 -325.752176 -325.793848  27.085 -1491.060530 -1500.389707 -1509.280254 -1387.102997
1985      gdb_1986                   CC(=O)NC1CC1       6.49401    1.596820    1.386280   3.4271   61.82 -0.2378  0.0338  0.2717   894.1601  0.135915 -325.797299 -325.789334 -325.788390 -325.830694  27.600 -1513.891818 -1523.113690 -1532.004865 -1410.224194
1986      gdb_1987                   CC(=O)OC1CC1       6.58685    1.607650    1.435290   1.8360   58.33 -0.2660  0.0164  0.2825   869.4901  0.123256 -345.676156 -345.668462 -345.667517 -345.709632  26.283 -1450.144434 -1458.647808 -1466.945360 -1353.265202
1987      gdb_1988                   C1CC1CC(=O)N       6.47582    1.540910    1.319380   3.8081   60.83 -0.2360  0.0379  0.2738   899.1938  0.136643 -325.800699 -325.792947 -325.792003 -325.833231  27.748 -1516.025348 -1525.380880 -1534.272055 -1411.816184
1988      gdb_1989                   NC(=O)CC1CN1       6.66628    1.604440    1.372350   2.5886   57.33 -0.2423  0.0312  0.2735   854.1692  0.125986 -341.841190 -341.833846 -341.832901 -341.873047  26.408 -1392.829644 -1401.552019 -1409.849571 -1294.574285
1989      gdb_1990                   NC(=O)CC1CO1       6.61115    1.672450    1.425440   3.1767   53.99 -0.2423  0.0284  0.2707   818.7639  0.113328 -361.725394 -361.718223 -361.717279 -361.757171  25.498 -1332.437550 -1340.379932 -1348.085115 -1240.869555
1990      gdb_1991                   C1CN1CC(=O)N       6.43404    1.588940    1.444170   3.4827   58.06 -0.2366  0.0389  0.2756   848.4204  0.125268 -341.836348 -341.828981 -341.828037 -341.868258  26.374 -1389.791245 -1398.499188 -1406.797367 -1291.569144
1991      gdb_1992                   C1CC1NC(=O)N       6.69202    1.648200    1.418190   3.7334   57.85 -0.2387  0.0552  0.2939   851.1394  0.125493 -341.858490 -341.850857 -341.849913 -341.890788  27.301 -1403.685550 -1412.226575 -1420.524754 -1305.706922
1992      gdb_1993                   C1CC1OC(=O)N       6.82639    1.649900    1.468560   2.3559   54.31 -0.2650  0.0562  0.3212   828.8000  0.113187 -361.740252 -361.733043 -361.732099 -361.772159  25.817 -1341.761079 -1349.679615 -1357.384798 -1250.274659
1993      gdb_1994           [O-]C(=O)CC1C[NH2+]1       6.58416    1.724370    1.466030   5.7371   53.84 -0.2533  0.0213  0.2746   801.0763  0.114635 -361.724921 -361.718330 -361.717386 -361.755825  23.818 -1332.140739 -1340.447075 -1348.152258 -1240.024927
1994      gdb_1995                    CC(C)CC1CC1       5.24862    1.356000    1.247920   0.0808   74.76 -0.2696  0.0861  0.3557  1063.9931  0.194216 -274.982322 -274.973806 -274.972862 -275.015169  31.650 -1914.590200 -1927.910333 -1939.766488 -1777.715427
1995      gdb_1996                    CC(C)CC1CO1       5.69889    1.480040    1.271910   1.6994   67.79 -0.2627  0.0884  0.3512   987.1741  0.170190 -310.905786 -310.897508 -310.896564 -310.938440  29.939 -1730.229938 -1741.921686 -1752.591849 -1606.348994
1996      gdb_1997                    CC(C)CN1CC1       5.40145    1.439930    1.322700   1.0589   72.03 -0.2301  0.0884  0.3185  1005.0328  0.182393 -291.017433 -291.009082 -291.008138 -291.050031  30.600 -1788.018497 -1800.552989 -1811.816148 -1657.364848
1997      gdb_1998                    CC(C)OC1CC1       5.51613    1.596350    1.346120   1.0281   68.37 -0.2346  0.0890  0.3236   954.8802  0.169742 -310.902683 -310.894404 -310.893460 -310.935305  30.379 -1728.282778 -1739.973898 -1750.644061 -1604.381753
1998      gdb_1999                    CC(O)CC1CC1       5.81560    1.474460    1.274120   1.5085   67.91 -0.2587  0.0745  0.3332   988.0010  0.170524 -310.907823 -310.899513 -310.898569 -310.940519  30.518 -1731.508174 -1743.179841 -1753.850004 -1607.653585
1999      gdb_2000                    CC(O)CC1CO1       5.94632    1.410370    1.304680   1.4179   60.90 -0.2585  0.0711  0.3296   959.9123  0.146603 -346.832253 -346.824180 -346.823235 -346.864816  28.804 -1547.754086 -1557.796740 -1567.280284 -1436.930977
2000      gdb_2001                    CC(O)CN1CC1       5.90365    1.561670    1.334160   2.1208   64.80 -0.2291  0.0703  0.2995   936.0565  0.158800 -326.941692 -326.933626 -326.932682 -326.973925  29.445 -1604.157105 -1615.092704 -1625.169871 -1486.389353
2001      gdb_2002                 C#CC12CC(C1)C2       6.21612    2.015190    2.015110   0.6199   68.61 -0.2575  0.0461  0.3036   703.5632  0.125840 -271.300649 -271.294643 -271.293699 -271.330151  24.014 -1487.862117 -1497.425982 -1505.724161 -1389.001212
2002      gdb_2003                 C#CC12CC(C1)O2       6.46389    2.096600    2.079970   1.9161   61.10 -0.2410  0.0143  0.2553   662.2897  0.100947 -307.209274 -307.203358 -307.202413 -307.238732  23.072 -1294.190249 -1302.032857 -1309.144416 -1208.416672
2003      gdb_2004                 C#CC12CN(C1)C2       6.61510    1.998510    1.998450   1.3361   64.31 -0.2429  0.0352  0.2782   689.1253  0.114332 -287.322957 -287.317069 -287.316125 -287.352424  23.092 -1353.256416 -1362.005147 -1369.710330 -1260.750922
2004      gdb_2005                 N#CC12CC(C1)C2       6.19821    2.041800    2.041690   4.2071   62.90 -0.3107  0.0253  0.3361   678.8012  0.115732 -287.407788 -287.402150 -287.401205 -287.437115  21.862 -1406.488632 -1415.394240 -1423.098796 -1313.895287
2005      gdb_2006                 N#CC12CC(C1)N2       6.33166    2.086790    2.078300   4.3149   59.37 -0.2625  0.0066  0.2691   656.4934  0.103987 -303.437471 -303.431903 -303.430958 -303.466758  21.287 -1276.510811 -1284.571164 -1291.682723 -1190.269739
2006      gdb_2007                 N#CC12CC(C1)O2       6.45255    2.124770    2.106700   4.4634   55.54 -0.2660 -0.0089  0.2571   638.5017  0.090627 -323.312375 -323.306806 -323.305861 -323.341661  21.035 -1210.282883 -1217.454056 -1223.972620 -1130.778748
2007      gdb_2008                 N#CC12CN(C1)C2       6.58704    2.022160    2.022020   2.2787   58.82 -0.2625  0.0136  0.2761   665.0279  0.104034 -303.428586 -303.423028 -303.422084 -303.457907  21.087 -1270.935393 -1279.002021 -1286.114208 -1184.715657
2008      gdb_2009                 O=CC12CC(C1)C2       5.74265    2.083740    2.026120   2.7400   62.46 -0.2461 -0.0278  0.2183   691.0499  0.125734 -308.475489 -308.469386 -308.468442 -308.505736  22.871 -1460.899938 -1470.402307 -1478.700486 -1362.250503
2009      gdb_2010                 O=CC12CC(C1)O2       5.93688    2.137990    2.092020   2.2231   54.87 -0.2522 -0.0431  0.2091   652.3392  0.100545 -344.385047 -344.378878 -344.377934 -344.416181  22.114 -1267.813536 -1275.496756 -1282.608943 -1182.835640
2010      gdb_2011                 O=CC12CN(C1)C2       6.06376    2.069320    2.010930   1.7059   58.35 -0.2297 -0.0392  0.1905   676.2470  0.114069 -324.495988 -324.489969 -324.489025 -324.526253  22.096 -1325.159073 -1333.824973 -1341.530156 -1232.898308
2011      gdb_2012                  CCC12CC(C1)C2       5.18386    1.990810    1.915310   0.2264   71.65 -0.2866  0.0912  0.3778   784.7641  0.172823 -273.743311 -273.736471 -273.735527 -273.774027  26.710 -1764.951266 -1777.545999 -1788.216162 -1640.110233
2012      gdb_2013                  CCC12CC(C1)O2       5.36199    2.100730    2.008970   1.7381   64.35 -0.2308  0.0933  0.3241   734.8427  0.148106 -309.658574 -309.651808 -309.650863 -309.689207  25.842 -1575.444803 -1586.308239 -1595.791783 -1463.666625
2013      gdb_2014                  CCC12CN(C1)C2       5.43677    1.979450    1.902090   2.0193   67.67 -0.2238  0.0776  0.3015   769.9586  0.161268 -289.766576 -289.759826 -289.758882 -289.797320  25.879 -1630.946092 -1642.708120 -1652.785287 -1512.500003
2014      gdb_2015                  COC12CC(C1)C2       5.40232    2.152720    2.081480   1.0894   64.62 -0.2482  0.0959  0.3441   715.9322  0.149106 -309.661518 -309.654982 -309.654038 -309.691913  25.083 -1577.292190 -1588.299953 -1597.784124 -1465.364664
2015      gdb_2016                  COC12CN(C1)C2       5.66943    2.139180    2.066630   1.7476   60.99 -0.2430  0.0781  0.3211   701.4155  0.137544 -325.687098 -325.680635 -325.679691 -325.717535  24.235 -1444.739699 -1454.904089 -1463.795264 -1339.215903
2016      gdb_2017                  OCC12CC(C1)C2       5.35352    2.037950    1.959080   1.3849   64.86 -0.2638  0.0744  0.3382   733.8702  0.149398 -309.662433 -309.655798 -309.654854 -309.692957  25.419 -1577.866360 -1588.812000 -1598.296171 -1466.019784
2017      gdb_2018                  OCC12CC(C1)O2       5.50883    2.168490    2.075860   2.0858   57.13 -0.2433  0.0763  0.3196   679.9535  0.125078 -345.579201 -345.572843 -345.571899 -345.609389  24.234 -1389.304298 -1398.646025 -1406.944204 -1290.361817
2018      gdb_2019                  OCC12CN(C1)C2       5.62052    2.026890    1.946420   2.9770   60.90 -0.2247  0.0665  0.2913   718.6605  0.137845 -325.685245 -325.678707 -325.677763 -325.715786  24.584 -1443.576924 -1453.694252 -1462.585427 -1338.118389
2019      gdb_2020                 N=C1CC2(CC2)O1       7.80016    1.900680    1.764530   2.6952   59.69 -0.2499  0.0278  0.2777   728.0368  0.113588 -324.558989 -324.552833 -324.551889 -324.588867  23.568 -1364.692768 -1373.272699 -1380.977882 -1272.189156
2020      gdb_2021                 C1CC12CC(=O)C2       7.33597    1.775930    1.647990   2.7568   61.69 -0.2414 -0.0207  0.2208   769.4955  0.124057 -308.511094 -308.504529 -308.503585 -308.542113  24.802 -1483.242396 -1492.454855 -1500.753034 -1385.077398
2021      gdb_2022                 C1CC12CC(=O)N2       7.88001    1.821320    1.699260   3.7355   58.95 -0.2402  0.0366  0.2768   740.9905  0.113406 -324.580266 -324.573809 -324.572865 -324.610643  24.278 -1378.044277 -1386.435327 -1394.140510 -1285.853792
2022      gdb_2023                 C1CC12CC(=O)O2       7.89837    1.906480    1.774640   4.0360   54.55 -0.2756  0.0098  0.2854   708.1423  0.101585 -344.463502 -344.457523 -344.456579 -344.493247  22.537 -1317.044755 -1324.847202 -1331.959389 -1231.195248
2023      gdb_2024                 C1C(=O)CC12CN2       7.59876    1.793730    1.660310   2.5522   58.10 -0.2424 -0.0260  0.2165   746.2553  0.112831 -324.551800 -324.545426 -324.544482 -324.582384  23.914 -1360.181606 -1368.624739 -1376.329922 -1268.121015
2024      gdb_2025                 C1C(=O)CC12CO2       7.85263    1.803910    1.665320   2.1500   54.39 -0.2480 -0.0309  0.2171   728.8313  0.099981 -344.434438 -344.428180 -344.427235 -344.464832  23.226 -1298.806833 -1306.434205 -1313.545764 -1213.364580
2025      gdb_2026                  CC1CC2(C1)CC2       6.69181    1.657910    1.577160   0.2114   72.09 -0.2599  0.0919  0.3518   873.4104  0.171912 -273.764673 -273.757455 -273.756511 -273.795635  28.048 -1778.356113 -1790.713648 -1801.383811 -1653.669448
2026      gdb_2027                  CC1CC2(CC2)O1       6.56132    1.820950    1.751140   1.5529   64.82 -0.2227  0.0868  0.3096   795.7389  0.147643 -309.691365 -309.684336 -309.683392 -309.722400  26.682 -1596.021451 -1606.719852 -1616.204023 -1484.495531
2027      gdb_2028                  CC1CC2(CO2)C1       7.10062    1.681600    1.591800   1.9269   64.62 -0.2566  0.0786  0.3352   831.7555  0.147951 -309.691463 -309.684523 -309.683579 -309.722221  26.403 -1596.082947 -1606.837196 -1616.321367 -1484.383207
2028      gdb_2029                  CN1CC2(C1)CN2       7.35255    1.740790    1.644990   1.9136   65.74 -0.2111  0.0771  0.2882   811.8362  0.148880 -305.838224 -305.831278 -305.830334 -305.868914  26.104 -1527.301685 -1538.051542 -1547.535713 -1415.199085
2029      gdb_2030                  CN1CC2(C1)CO2       7.58010    1.752760    1.650570   2.3196   61.97 -0.2155  0.0814  0.2969   793.8334  0.136024 -325.721011 -325.714150 -325.713206 -325.751678  25.420 -1466.020411 -1475.935053 -1484.826229 -1360.640942
2030      gdb_2031                  C1CC12CC(C2)O       6.95286    1.667760    1.588100   1.3878   64.49 -0.2562  0.0794  0.3356   822.7533  0.148418 -309.689410 -309.682493 -309.681548 -309.720043  26.842 -1594.794671 -1605.563353 -1615.046896 -1483.016493
2031      gdb_2032                  OC1CC2(CN2)C1       7.17717    1.681700    1.596930   1.2634   60.86 -0.2419  0.0757  0.3175   799.6855  0.137180 -325.731549 -325.724788 -325.723843 -325.762090  25.948 -1472.633101 -1482.610494 -1491.501042 -1367.174566
2032      gdb_2033                  OC1CC2(CO2)C1       7.37418    1.690020    1.601350   0.6604   57.07 -0.2567  0.0696  0.3262   782.2759  0.124334 -345.615042 -345.608376 -345.607431 -345.645545  25.253 -1411.794849 -1420.943302 -1429.240854 -1313.050032
2033      gdb_2034                  CC1(C)CC2CC12       4.21789    2.424610    2.156480   0.2210   70.62 -0.2499  0.0907  0.3406   731.4611  0.171706 -273.762561 -273.755461 -273.754517 -273.792799  28.402 -1777.030814 -1789.462395 -1800.132558 -1651.889832
2034      gdb_2035                  CC1(C)CC2NC12       4.27598    2.477310    2.193040   1.5782   67.38 -0.2250  0.0879  0.3129   708.1312  0.160203 -289.802108 -289.795116 -289.794172 -289.832282  27.698 -1653.242742 -1664.852913 -1674.930080 -1534.438973
2035      gdb_2036                  CC1(C)CC2OC12       4.31980    2.506730    2.217100   1.8126   63.30 -0.2495  0.0875  0.3370   689.5641  0.147343 -309.686348 -309.679417 -309.678472 -309.716532  27.007 -1592.873238 -1603.633135 -1613.116679 -1480.813308
2036      gdb_2037                  CC1(C)CN2CC12       4.38412    2.449680    2.166140   1.6470   66.82 -0.2290  0.0814  0.3104   711.3698  0.160172 -289.799552 -289.792565 -289.791621 -289.829761  27.458 -1651.638829 -1663.252138 -1673.329305 -1532.857022
2037      gdb_2038                  CC1(C)OC2CC12       4.47052    2.547490    2.254870   1.5845   63.49 -0.2303  0.0903  0.3206   684.2127  0.147140 -309.685148 -309.678177 -309.677232 -309.715353  27.226 -1592.120227 -1602.855024 -1612.338567 -1480.073475
2038      gdb_2039                  CC1(O)CC2CC12       4.38768    2.460160    2.205300   1.1329   63.59 -0.2432  0.0776  0.3208   689.5260  0.147800 -309.689595 -309.682688 -309.681743 -309.719705  27.390 -1594.910760 -1605.685717 -1615.169260 -1482.804395
2039      gdb_2040                  CC1(O)CC2NC12       4.43951    2.517450    2.245400   0.6162   60.27 -0.2287  0.0763  0.3049   665.9303  0.136350 -325.728744 -325.721940 -325.720996 -325.758796  26.681 -1470.872938 -1480.823349 -1489.714524 -1365.107551
2040      gdb_2041                  CC1(O)CC2OC12       4.48153    2.550770    2.272500   1.8127   56.28 -0.2542  0.0708  0.3250   647.2123  0.123495 -345.612220 -345.605480 -345.604536 -345.642279  25.975 -1410.024018 -1419.126036 -1427.424215 -1311.000588
2041      gdb_2042                  CC1(O)CN2CC12       4.57056    2.482900    2.217240   2.5510   59.86 -0.2286  0.0684  0.2970   669.6086  0.136195 -325.725266 -325.718471 -325.717527 -325.755329  26.471 -1468.690462 -1478.646520 -1487.537695 -1362.931978
2042      gdb_2043                  CC1(C)C2CC1C2       4.11966    2.815420    2.133610   0.1122   71.50 -0.2809  0.0939  0.3748   710.3744  0.172378 -273.732431 -273.725484 -273.724540 -273.762930  27.483 -1758.123968 -1770.651558 -1781.321721 -1633.146766
2043      gdb_2044                  CC1(C)C2CC1O2       4.21553    2.907090    2.164600   1.8593   64.10 -0.2346  0.0917  0.3264   674.4208  0.147654 -309.649998 -309.643260 -309.642316 -309.680057  26.489 -1570.063286 -1580.944292 -1590.428463 -1457.924918
2044      gdb_2045                  CC1(O)C2CC1C2       4.27060    2.918060    2.216660   1.3896   64.29 -0.2543  0.0767  0.3310   662.4966  0.148719 -309.665941 -309.659399 -309.658455 -309.695711  26.324 -1580.067662 -1591.071660 -1600.555831 -1467.747944
2045      gdb_2046                  CC1(O)C2CC1O2       4.43277    2.977190    2.238880   1.8302   56.75 -0.2535  0.0765  0.3299   628.3097  0.124520 -345.584667 -345.578458 -345.577514 -345.614261  24.690 -1392.734263 -1402.169488 -1410.467667 -1293.419041
2046      gdb_2047                  CC1(C)C2CCC12       4.57259    2.291360    2.052520   0.1541   71.16 -0.2467  0.0925  0.3392   749.1991  0.171906 -273.761263 -273.754066 -273.753122 -273.791677  28.321 -1776.216308 -1788.587020 -1799.257183 -1651.185767
2047      gdb_2048                  CC1(C)C2COC12       4.79475    2.377050    2.097270   1.6459   63.89 -0.2293  0.0827  0.3120   705.0097  0.147821 -309.677276 -309.670313 -309.669369 -309.707558  26.755 -1587.180477 -1597.920293 -1607.404464 -1475.182043
2048      gdb_2049                  CC1(O)C2CCC12       4.69817    2.327600    2.093720   1.2976   63.82 -0.2406  0.0769  0.3175   705.5747  0.148147 -309.685140 -309.678225 -309.677281 -309.715279  27.236 -1592.115207 -1602.885144 -1612.369315 -1480.027040
2049      gdb_2050                  CC1(O)C2COC12       4.92511    2.418290    2.138850   0.6499   56.56 -0.2247  0.0704  0.2951   661.6892  0.124062 -345.599912 -345.593248 -345.592304 -345.629910  25.635 -1402.300637 -1411.450346 -1419.748525 -1303.238929
2050      gdb_2051                    N=C1CC=CCO1       4.93725    2.704480    1.815240   3.1864   60.36 -0.2516  0.0079  0.2595   678.3845  0.114916 -324.592221 -324.585863 -324.584919 -324.623470  22.802 -1385.546147 -1393.999321 -1401.704504 -1293.902850
2051      gdb_2052                    C1C=CCNC1=O       4.94479    2.627050    1.752180   3.6605   59.44 -0.2391  0.0138  0.2529   688.8863  0.115751 -324.624318 -324.618091 -324.617147 -324.654770  22.853 -1405.687303 -1414.222681 -1421.927864 -1313.543882
2052      gdb_2053                    C1C=CCOC1=O       5.00787    2.703440    1.794080   4.2092   55.68 -0.2625  0.0034  0.2659   666.0868  0.102698 -344.494711 -344.488505 -344.487561 -344.525889  21.890 -1336.628683 -1344.288685 -1351.400872 -1251.678397
2053      gdb_2054                  C1CC(=O)CC=C1       4.46379    2.630200    1.800770   2.7361   62.18 -0.2363 -0.0119  0.2244   701.2872  0.126398 -308.555419 -308.549155 -308.548211 -308.585690  23.581 -1511.056732 -1520.458072 -1528.756251 -1412.422358
2054      gdb_2055                  C1CC(=O)NC=C1       5.00017    2.635870    1.804440   3.0176   59.72 -0.2173 -0.0032  0.2141   677.4868  0.116017 -324.630221 -324.624197 -324.623253 -324.660011  22.914 -1409.391489 -1418.054251 -1425.759434 -1316.832657
2055      gdb_2056                    C1CN=COC1=O       5.31130    2.741990    1.909340   2.1195   51.04 -0.2799 -0.0294  0.2506   626.1609  0.091807 -360.559076 -360.553410 -360.552466 -360.588698  20.591 -1228.414128 -1235.523805 -1242.042996 -1148.864813
2056      gdb_2057                  C1C(=O)COC=N1       5.04747    2.725620    1.820820   1.3859   50.90 -0.2421 -0.0374  0.2046   641.4597  0.090725 -360.532510 -360.526350 -360.525406 -360.563693  21.157 -1211.743724 -1218.543412 -1225.062603 -1133.173950
2057      gdb_2058                  C1C=CNC(=O)O1       5.45422    2.799800    1.898430   4.3332   52.29 -0.2291 -0.0021  0.2271   625.7856  0.092239 -360.560766 -360.554947 -360.554003 -360.590550  21.220 -1229.474619 -1236.488287 -1243.007478 -1150.026959
2058      gdb_2059                  C1C=CNC(=O)N1       5.28819    2.728030    1.823530   3.2433   55.98 -0.2111  0.0137  0.2248   654.0449  0.104681 -340.689515 -340.683243 -340.682299 -340.720150  22.658 -1297.994836 -1305.612796 -1312.724983 -1212.343623
2059      gdb_2060                  C1CC=CC(=O)C1       4.77039    2.532400    1.749130   3.6663   63.69 -0.2353 -0.0468  0.1885   710.3459  0.127016 -308.561301 -308.555191 -308.554247 -308.591213  23.302 -1514.747740 -1524.245716 -1532.543895 -1415.888090
2060      gdb_2061                    C1CNC=CC1=O       5.08178    2.568640    1.783970   5.2635   61.46 -0.2163 -0.0262  0.1900   680.7687  0.116178 -324.614891 -324.608887 -324.607943 -324.644572  22.885 -1399.771776 -1408.447088 -1416.152271 -1307.144545
2061      gdb_2062                  C1C=CC(=O)CN1       4.91161    2.593240    1.787440   3.2258   59.95 -0.2164 -0.0521  0.1643   682.8781  0.115692 -324.595399 -324.589355 -324.588411 -324.625302  22.725 -1387.540371 -1396.190582 -1403.895765 -1295.052447
2062      gdb_2063                  C1C=CC(=O)CO1       5.05677    2.649690    1.815600   3.3389   56.89 -0.2363 -0.0578  0.1785   661.6860  0.102711 -344.472090 -344.466173 -344.465228 -344.501882  21.838 -1322.433802 -1330.275154 -1337.386714 -1236.613789
2063      gdb_2064                  C1CNC(=O)C=C1       5.05880    2.615750    1.798210   4.1750   59.88 -0.2393 -0.0314  0.2079   680.8172  0.116370 -324.625415 -324.619449 -324.618505 -324.655101  22.623 -1406.375681 -1415.074838 -1422.780021 -1313.751587
2064      gdb_2065                  C1COC(=O)C=C1       5.15103    2.695830    1.855650   4.8544   56.21 -0.2631 -0.0462  0.2169   655.2364  0.103662 -344.499155 -344.493387 -344.492443 -344.528741  21.473 -1339.417333 -1347.352184 -1354.464371 -1253.468053
2065      gdb_2066                     N=C1CCCCO1       4.58056    2.564960    1.775580   3.2084   62.03 -0.2539  0.0233  0.2772   719.9280  0.139522 -325.801905 -325.795581 -325.794637 -325.832153  23.991 -1516.782124 -1527.033739 -1535.924914 -1411.139729
2066      gdb_2067                     N=C1CCOCO1       5.00499    2.622110    1.842410   2.0038   54.75 -0.2642  0.0132  0.2774   669.8514  0.115801 -361.723620 -361.717616 -361.716672 -361.753597  22.244 -1331.324349 -1339.999034 -1347.704217 -1238.626837
2067      gdb_2068                     N=C1CNCCO1       4.71747    2.616960    1.805290   2.9432   58.62 -0.2305  0.0196  0.2502   694.2673  0.128248 -341.836780 -341.830553 -341.829608 -341.866969  23.356 -1390.062329 -1399.485632 -1407.783184 -1290.760285
2068      gdb_2069                     N=C1COCCO1       4.86085    2.670400    1.833430   2.8881   55.28 -0.2564  0.0168  0.2732   672.6732  0.115419 -361.714679 -361.708584 -361.707639 -361.744774  22.477 -1325.713791 -1334.331373 -1342.035928 -1233.090326
2069      gdb_2070                     N=C1OCCCO1       4.99993    2.689850    1.854580   4.8303   55.52 -0.2435  0.0454  0.2889   670.7463  0.115499 -361.726913 -361.720737 -361.719793 -361.757362  22.436 -1333.390737 -1341.957489 -1349.662672 -1240.989409
2070      gdb_2071                   C1CCC(=O)CC1       4.19397    2.481880    1.738720   3.0080   63.87 -0.2332 -0.0094  0.2238   747.4134  0.150525 -309.764115 -309.757612 -309.756668 -309.794500  24.961 -1641.672731 -1652.701201 -1662.185372 -1529.738930
2071      gdb_2072                   C1CCNC(=O)C1       4.58293    2.483420    1.721120   3.8712   60.93 -0.2344  0.0337  0.2681   730.3506  0.140017 -325.831718 -325.825313 -325.824368 -325.862070  24.210 -1535.490050 -1545.690836 -1554.581384 -1429.912916
2072      gdb_2073                   C1CCOC(=O)C1       4.65567    2.547440    1.761790   4.4766   57.07 -0.2574  0.0139  0.2713   707.0969  0.127170 -345.703157 -345.696903 -345.695959 -345.733480  23.189 -1467.087804 -1476.494792 -1484.792971 -1368.230036
2073      gdb_2074                   C1CC(=O)CNC1       4.31465    2.534140    1.769310   2.5308   60.57 -0.2122 -0.0149  0.1973   721.1196  0.139234 -325.798735 -325.792308 -325.791364 -325.829108  24.367 -1514.792921 -1524.979902 -1533.871077 -1409.228964
2074      gdb_2075                   C1CC(=O)COC1       4.49447    2.555370    1.768190   2.8725   57.08 -0.2324 -0.0213  0.2111   704.6324  0.126251 -345.676243 -345.669923 -345.668979 -345.706559  23.540 -1450.199027 -1459.564599 -1467.862778 -1351.336866
2075      gdb_2076                     C1COCCC1=O       4.56213    2.526130    1.798000   1.6996   57.21 -0.2422 -0.0179  0.2243   697.6287  0.126637 -345.680086 -345.673864 -345.672920 -345.710251  23.335 -1452.610544 -1462.037612 -1470.335791 -1353.653630
2076      gdb_2077                     C1COCOC1=O       5.08738    2.608570    1.829930   3.5055   49.93 -0.2687  0.0033  0.2721   656.8586  0.103425 -381.624381 -381.618434 -381.617490 -381.654462  21.446 -1281.321922 -1289.143822 -1296.256009 -1195.427235
2077      gdb_2078                   C1CNC(=O)CN1       4.74903    2.563990    1.767200   3.9574   57.81 -0.2288  0.0339  0.2627   700.0563  0.128749 -341.867094 -341.860853 -341.859909 -341.897222  23.479 -1409.084637 -1418.499155 -1426.797334 -1309.744315
2078      gdb_2079                   C1COC(=O)CN1       4.76846    2.611310    1.800810   3.9300   53.53 -0.2295  0.0112  0.2407   679.5704  0.115865 -361.738091 -361.731932 -361.730988 -361.768320  22.587 -1340.405032 -1348.982453 -1356.687636 -1247.865652
2079      gdb_2080                   C1COCC(=O)N1       4.82666    2.606320    1.795820   3.6296   54.11 -0.2373  0.0272  0.2644   678.7849  0.115901 -361.745138 -361.738977 -361.738033 -361.775241  22.737 -1344.827088 -1353.403254 -1361.108437 -1252.208642
2080      gdb_2081                   C1COC(=O)CO1       4.88769    2.677850    1.839940   3.6199   50.34 -0.2559  0.0060  0.2619   655.8257  0.103073 -381.616196 -381.610192 -381.609248 -381.646271  21.652 -1276.185761 -1283.971893 -1291.084080 -1190.287309
2081      gdb_2082                   C1C(=O)COCO1       4.77048    2.663710    1.816450   1.9882   49.73 -0.2417 -0.0343  0.2074   658.5511  0.102319 -381.594735 -381.588656 -381.587712 -381.624962  21.900 -1262.718790 -1270.457859 -1277.570046 -1176.915720
2082      gdb_2083                   C1CNC(=O)NC1       4.83703    2.575530    1.776790   4.2037   57.50 -0.2353  0.0609  0.2962   698.4414  0.128893 -341.890999 -341.884586 -341.883641 -341.921343  23.871 -1424.085240 -1433.391826 -1441.689377 -1324.880459
2083      gdb_2084                   C1CNC(=O)OC1       4.93782    2.638980    1.831140   5.2582   53.93 -0.2506  0.0572  0.3078   673.8036  0.116324 -361.764881 -361.758682 -361.757738 -361.795214  22.564 -1357.215998 -1365.768318 -1373.473501 -1264.741879
2084      gdb_2085                   C1COC(=O)OC1       5.03048    2.702640    1.872280   5.7583   50.52 -0.2791  0.0416  0.3207   652.3257  0.103543 -381.635659 -381.629670 -381.628726 -381.665914  21.338 -1288.398969 -1296.194513 -1303.306700 -1202.613468
2085      gdb_2086                     CC1=CCCCC1       4.48153    2.252260    1.610410   0.2220   73.60 -0.2250  0.0364  0.2614   825.6757  0.173548 -273.815873 -273.808831 -273.807887 -273.846486  27.335 -1810.484574 -1822.952551 -1833.622714 -1685.578908
2086      gdb_2087                     CC1=CCCOC1       4.72713    2.356090    1.678370   1.2361   66.67 -0.2346  0.0278  0.2624   771.7952  0.149475 -309.731402 -309.724564 -309.723620 -309.761891  25.817 -1621.145029 -1631.963284 -1641.447455 -1509.276489
2087      gdb_2088                     CC1=CCOCC1       4.89474    2.285040    1.659330   1.3615   66.71 -0.2335  0.0285  0.2619   776.2680  0.149503 -309.731536 -309.724731 -309.723786 -309.761997  25.760 -1621.229115 -1632.068078 -1641.551621 -1509.343005
2088      gdb_2089                     CC1=NCCCO1       4.89946    2.498230    1.772060   1.8010   62.09 -0.2380  0.0338  0.2718   732.4653  0.138387 -325.804486 -325.797758 -325.796814 -325.835036  24.813 -1518.401725 -1528.399826 -1537.291001 -1412.948838
2089      gdb_2090                     CC1CC=CCO1       4.72979    2.473600    1.733870   1.0730   65.75 -0.2415  0.0257  0.2671   750.2400  0.149376 -309.730988 -309.724260 -309.723316 -309.761296  25.763 -1620.885240 -1631.772521 -1641.256692 -1508.903121
2090      gdb_2091                     CC1CCC=CC1       4.48514    2.297560    1.632350   0.2145   72.41 -0.2345  0.0336  0.2680   810.4840  0.173584 -273.811544 -273.804595 -273.803650 -273.842014  27.209 -1807.768088 -1820.294422 -1830.963958 -1682.772688
2091      gdb_2092                     CC1CCN=CO1       4.99093    2.468020    1.767130   2.3425   61.28 -0.2445  0.0291  0.2735   725.1763  0.138646 -325.800095 -325.793566 -325.792622 -325.830351  24.515 -1515.646333 -1525.769308 -1534.660483 -1410.008958
2092      gdb_2093                     CC1COC=NC1       4.91506    2.438860    1.737500   2.2593   60.82 -0.2443  0.0284  0.2727   729.9612  0.138772 -325.795649 -325.789053 -325.788109 -325.825979  24.495 -1512.856428 -1522.937360 -1531.828535 -1407.265489
2093      gdb_2094                     OC1CCC=CC1       4.58527    2.357680    1.661590   1.2291   65.22 -0.2402  0.0281  0.2682   759.6367  0.150157 -309.736085 -309.729411 -309.728467 -309.766319  25.975 -1624.083653 -1635.004820 -1644.488991 -1512.055099
2094      gdb_2095                     OC1COC=NC1       5.03136    2.501390    1.768590   2.5699   53.87 -0.2494  0.0238  0.2733   681.2488  0.115197 -361.717469 -361.711126 -361.710182 -361.747585  23.335 -1327.464542 -1335.926500 -1343.631683 -1234.854253
2095      gdb_2096                     CC1CCCC=C1       4.48415    2.285220    1.660680   0.2528   72.85 -0.2348  0.0303  0.2651   808.9754  0.173791 -273.810780 -273.803865 -273.802921 -273.841271  27.117 -1807.288671 -1819.836341 -1830.506504 -1682.306448
2096      gdb_2097                     CC1CCOC=N1       4.99951    2.425170    1.764350   2.0936   61.38 -0.2451  0.0263  0.2714   727.8349  0.138785 -325.797425 -325.790917 -325.789972 -325.827699  24.452 -1513.970884 -1524.107037 -1532.997584 -1408.344804
2097      gdb_2098                     CC1COCC=C1       4.77072    2.379900    1.727250   1.1795   65.89 -0.2429  0.0220  0.2649   756.3179  0.149678 -309.726244 -309.719536 -309.718592 -309.756595  25.614 -1617.908337 -1628.808169 -1638.292340 -1505.953202
2098      gdb_2099                     CC1OCCC=C1       4.66269    2.472280    1.787310   1.0674   66.19 -0.2424  0.0227  0.2651   745.1739  0.149606 -309.730329 -309.723647 -309.722702 -309.760656  25.653 -1620.471711 -1631.387858 -1640.871402 -1508.501516
2099      gdb_2100                     OC1CCCC=C1       4.58846    2.320320    1.681730   1.7620   65.34 -0.2416  0.0165  0.2581   761.2575  0.150411 -309.735245 -309.728618 -309.727674 -309.765479  25.872 -1623.556546 -1634.507205 -1643.991376 -1511.527991
2100      gdb_2101                     OC1COCC=C1       4.87456    2.442310    1.758450   1.8373   58.54 -0.2514  0.0148  0.2662   707.5345  0.125967 -345.647670 -345.641106 -345.640162 -345.677965  24.563 -1432.269212 -1441.481672 -1449.779851 -1333.393874
2101      gdb_2102                      CC1CCCCC1       4.18988    2.171390    1.577300   0.0830   74.12 -0.2876  0.0864  0.3740   861.7683  0.197495 -275.020322 -275.013135 -275.012191 -275.050946  28.642 -1938.435542 -1952.589635 -1964.445790 -1800.165816
2102      gdb_2103                      CC1CCCCO1       4.41481    2.323420    1.673360   1.2016   67.56 -0.2416  0.0898  0.3314   800.6113  0.173543 -310.941319 -310.934382 -310.933438 -310.971767  27.113 -1752.527215 -1765.060453 -1775.730616 -1627.261986
2103      gdb_2104                      CC1CCCOC1       4.40540    2.269350    1.644070   1.3076   67.21 -0.2418  0.0872  0.3290   806.8068  0.173650 -310.937295 -310.930341 -310.929397 -310.967783  27.049 -1750.002119 -1762.524689 -1773.194852 -1624.761991
2104      gdb_2105                      CC1CCOCC1       4.53820    2.206720    1.627760   1.3187   67.35 -0.2438  0.0890  0.3328   810.7070  0.173694 -310.937414 -310.930499 -310.929555 -310.967853  26.989 -1750.076793 -1762.623835 -1773.293998 -1624.805916
2105      gdb_2106                      CC1CCOCO1       4.80044    2.367810    1.731840   1.8160   60.29 -0.2584  0.0927  0.3510   749.9130  0.149950 -346.864282 -346.857670 -346.856726 -346.894499  25.304 -1567.852572 -1578.812016 -1588.296188 -1455.557326
2106      gdb_2107                      CC1COCCO1       4.64947    2.420770    1.740720   0.1906   60.74 -0.2330  0.0960  0.3290   748.2453  0.149652 -346.856186 -346.849489 -346.848544 -346.886477  25.530 -1562.772259 -1573.678365 -1583.161909 -1450.523449
2107      gdb_2108                      CC1COCOC1       4.65835    2.370450    1.714840   1.8636   59.82 -0.2568  0.0839  0.3408   752.9165  0.150133 -346.859945 -346.853304 -346.852360 -346.890219  25.234 -1565.131065 -1576.072312 -1585.556483 -1452.871588
2108      gdb_2109                      CC1OCCCO1       4.65492    2.496850    1.778360   1.5854   60.54 -0.2564  0.0933  0.3497   740.5091  0.149782 -346.867442 -346.860807 -346.859863 -346.897653  25.428 -1569.835500 -1580.780512 -1590.264683 -1457.536490
2109      gdb_2110                    C1CCC(CC1)O       4.27689    2.224250    1.603830   1.4344   66.90 -0.2575  0.0809  0.3384   810.0618  0.174115 -310.945132 -310.938220 -310.937276 -310.975523  27.400 -1754.919907 -1767.468832 -1778.138995 -1629.618910
2110      gdb_2111                      OC1CCCOC1       4.50033    2.323720    1.671930   0.3203   60.03 -0.2421  0.0714  0.3136   756.4070  0.150255 -346.860694 -346.854023 -346.853079 -346.890929  25.811 -1565.601070 -1576.523491 -1586.007662 -1453.317119
2111      gdb_2112                      C1COCCC1O       4.64427    2.258280    1.654900   1.7486   60.22 -0.2494  0.0785  0.3279   759.6757  0.150250 -346.861640 -346.854990 -346.854046 -346.891859  25.765 -1566.194693 -1577.130292 -1586.614463 -1453.900702
2112      gdb_2113                    C1C(COCO1)O       4.75521    2.432390    1.746280   1.4810   52.73 -0.2540  0.0609  0.3149   703.2478  0.126632 -382.781841 -382.775430 -382.774486 -382.811922  24.080 -1379.786869 -1389.094710 -1397.392890 -1280.521221
2113      gdb_2114                   N=C1NC=CC1=O       3.91083    3.650970    1.888220   6.2660   55.90 -0.2342 -0.0785  0.1557   613.3805  0.079509 -339.464024 -339.457958 -339.457014 -339.494474  21.536 -1156.839824 -1162.809945 -1168.736140 -1084.443484
2114      gdb_2115                 C1C=CC(=O)C1=O       3.83508    3.466330    1.841320   4.9769   53.59 -0.2347 -0.0951  0.1396   628.4655  0.078667 -343.291812 -343.286071 -343.285127 -343.321538  20.753 -1209.650354 -1215.825043 -1221.751238 -1137.159887
2115      gdb_2116                 C1=CNC(=O)C1=O       3.88860    3.700760    1.896180   5.7018   50.30 -0.2435 -0.0954  0.1480   597.8913  0.067637 -359.362011 -359.356349 -359.355405 -359.391483  20.461 -1105.096687 -1110.431769 -1115.764968 -1038.824207
2116      gdb_2117                    N=C1NCCC1=O       3.75679    3.263200    1.795250   5.6629   56.69 -0.2387 -0.0521  0.1866   668.1231  0.103416 -340.663148 -340.656855 -340.655911 -340.693538  22.866 -1281.449307 -1289.054088 -1296.166275 -1195.644353
2117      gdb_2118                    N=C1OCCC1=O       3.73625    3.389270    1.828340   4.5026   52.59 -0.2588 -0.0695  0.1893   647.0257  0.090979 -360.539944 -360.533906 -360.532962 -360.570233  21.503 -1216.408626 -1223.284870 -1229.804061 -1137.277859
2118      gdb_2119                    N=C1OCOC1=N       3.82303    3.663530    1.893730   4.0922   50.67 -0.2827 -0.0445  0.2383   615.5202  0.079912 -376.586976 -376.581189 -376.580245 -376.616933  20.369 -1097.317458 -1103.462026 -1109.388221 -1024.355732
2119      gdb_2120                    N=C1OCOC1=O       3.86078    3.689650    1.909990   4.5755   45.70 -0.2906 -0.0619  0.2287   598.0989  0.067909 -396.486664 -396.481088 -396.480144 -396.516349  19.388 -1046.641714 -1052.030134 -1057.363333  -980.246869
2120      gdb_2121                C1CC(=O)C(=O)C1       3.62739    3.168690    1.773080   4.5164   53.99 -0.2314 -0.0880  0.1434   677.7872  0.101832 -344.494043 -344.487816 -344.486872 -344.524385  22.671 -1336.209507 -1343.856332 -1350.968519 -1250.734624
2121      gdb_2122                  C1CNC(=O)C1=O       3.74569    3.295250    1.793370   5.8034   51.44 -0.2353 -0.0628  0.1725   653.6291  0.091335 -360.566272 -360.560021 -360.559077 -360.597466  21.816 -1232.929683 -1239.672267 -1246.191458 -1154.366811
2122      gdb_2123                  C1COC(=O)C1=O       3.75597    3.411380    1.836220   5.1237   47.22 -0.2572 -0.0850  0.1722   631.3048  0.078793 -380.438011 -380.432067 -380.431123 -380.468406  20.617 -1164.715690 -1170.762367 -1176.688562 -1092.389003
2123      gdb_2124                C1C(=O)C(=O)CN1       3.68913    3.236240    1.804820   3.3467   50.70 -0.2199 -0.0939  0.1260   652.3785  0.090604 -360.526225 -360.520067 -360.519123 -360.556546  21.993 -1207.799830 -1214.600773 -1221.119964 -1128.689143
2124      gdb_2125                C1C(=O)C(=O)CO1       3.76356    3.276490    1.808030   2.8741   47.43 -0.2394 -0.1040  0.1354   636.5783  0.077504 -380.402442 -380.396375 -380.395431 -380.432716  21.156 -1142.395822 -1148.365315 -1154.291510 -1069.993206
2125      gdb_2126                C1OC(=O)C(=O)O1       3.86814    3.729850    1.922530   4.3657   40.67 -0.2903 -0.0799  0.2104   581.7938  0.055819 -416.384141 -416.378737 -416.377793 -416.413665  18.463  -994.578547  -999.186346 -1003.926549  -934.820238
2126      gdb_2127                   CC1=C(CCC1)C       3.28125    2.793980    1.591240   0.1455   74.71 -0.2147  0.0398  0.2545   832.4164  0.171823 -273.817328 -273.809525 -273.808581 -273.848900  28.838 -1811.397600 -1823.388042 -1834.058205 -1687.093715
2127      gdb_2128                   CC1=C(COC1)C       3.38695    2.883210    1.620070   1.9433   67.72 -0.2197  0.0289  0.2486   788.4330  0.147601 -309.734862 -309.727156 -309.726212 -309.766587  27.288 -1623.316210 -1633.589787 -1643.073958 -1512.223271
2128      gdb_2129                    CC1=CCCC1=O       3.80994    2.940520    1.711800   3.1894   64.18 -0.2347 -0.0368  0.1980   728.6143  0.125279 -308.569129 -308.562215 -308.561270 -308.600271  24.789 -1519.659881 -1528.653340 -1536.950891 -1421.572066
2129      gdb_2130                    CC1=CCNC1=O       3.89038    3.110250    1.766150   3.7808   60.24 -0.2407 -0.0171  0.2235   694.9269  0.114234 -324.635136 -324.628295 -324.627351 -324.666086  24.361 -1412.475696 -1420.625783 -1428.330966 -1320.644774
2130      gdb_2131                    CC1=CCOC1=N       3.93021    3.137430    1.783230   2.9725   62.02 -0.2417 -0.0216  0.2201   692.0784  0.114427 -324.610150 -324.603684 -324.602740 -324.640433  23.651 -1396.796756 -1405.182159 -1412.887342 -1304.547285
2131      gdb_2132                    CC1=CCOC1=O       3.98079    3.151750    1.798270   4.4336   56.43 -0.2672 -0.0359  0.2313   674.4920  0.102242 -344.512001 -344.505657 -344.504713 -344.542299  22.683 -1347.478314 -1355.051720 -1362.163907 -1261.975820
2132      gdb_2133                  C1CN=C(C1=O)N       3.90605    3.207930    1.802130   0.6706   56.55 -0.2390 -0.0531  0.1859   665.7831  0.103186 -340.678668 -340.672230 -340.671285 -340.708964  23.681 -1291.188246 -1298.702039 -1305.813599 -1205.324307
2133      gdb_2134                    CC1C=CCC1=O       3.56670    3.156930    1.816700   2.4921   62.01 -0.2390 -0.0164  0.2226   702.6276  0.124973 -308.554162 -308.547460 -308.546516 -308.584952  24.742 -1510.267953 -1519.394444 -1527.692623 -1411.959256
2134      gdb_2135                    CC1C=CNC1=O       3.61817    3.355750    1.881540   3.1327   58.59 -0.2159 -0.0013  0.2147   669.0646  0.114340 -324.626187 -324.619644 -324.618699 -324.656496  24.272 -1406.860118 -1415.197202 -1422.901758 -1314.626962
2135      gdb_2136                    CC1N=CNC1=N       3.64067    3.434510    1.918030   3.2882   59.65 -0.2315 -0.0035  0.2280   661.0574  0.115146 -320.785074 -320.778523 -320.777578 -320.815432  24.053 -1345.688030 -1354.019467 -1361.724023 -1253.125433
2136      gdb_2137                    CC1N=CNC1=O       3.64951    3.479620    1.932800   2.3596   54.48 -0.2463 -0.0165  0.2298   643.2025  0.103170 -340.688787 -340.682490 -340.681546 -340.718918  22.863 -1297.538010 -1305.140281 -1312.252468 -1211.570532
2137      gdb_2138                    CC1N=COC1=O       3.64061    3.604020    1.968730   1.6932   50.16 -0.2743 -0.0288  0.2455   624.5080  0.090797 -360.564423 -360.558401 -360.557457 -360.594365  21.509 -1231.769419 -1238.655703 -1245.174894 -1152.420906
2138      gdb_2139                    CN1C=CCC1=O       4.02165    3.204050    1.823900   3.1249   59.85 -0.2092  0.0002  0.2094   676.1181  0.114102 -324.623780 -324.617181 -324.616237 -324.654241  23.883 -1405.349704 -1413.651648 -1421.356831 -1313.211930
2139      gdb_2140                    CN1C=NCC1=N       4.09161    3.202940    1.837620   1.1166   60.23 -0.2214 -0.0032  0.2182   671.4364  0.115279 -320.782427 -320.775737 -320.774793 -320.813527  23.442 -1344.027014 -1352.271227 -1359.976410 -1251.930028
2140      gdb_2141                    CN1C=NCC1=O       4.10218    3.231450    1.849410   2.6121   55.40 -0.2455 -0.0159  0.2296   654.6995  0.103044 -340.684371 -340.677957 -340.677013 -340.714815  22.495 -1294.766930 -1302.295783 -1309.407970 -1208.995862
2141      gdb_2142                    OC1C=CCC1=O       3.86703    3.195580    1.853860   2.4801   54.72 -0.2526 -0.0299  0.2227   654.0994  0.101649 -344.475122 -344.468847 -344.467903 -344.505315  23.236 -1324.336409 -1331.953113 -1339.065300 -1238.768027
2142      gdb_2143                    OC1C=CNC1=O       3.67216    3.440310    1.881870   4.1278   51.59 -0.2281 -0.0232  0.2049   632.5293  0.090752 -360.542541 -360.536231 -360.535287 -360.572723  23.062 -1218.038267 -1224.743828 -1231.263019 -1138.840356
2143      gdb_2144                    CC1CC=CC1=O       3.58218    3.162700    1.812830   3.4370   62.95 -0.2352 -0.0430  0.1922   701.5123  0.125850 -308.561649 -308.555087 -308.554143 -308.592257  24.278 -1514.966113 -1524.180455 -1532.478634 -1416.543209
2144      gdb_2145                    CN1CC=CC1=O       4.00040    3.237970    1.830600   4.0357   60.21 -0.2368 -0.0264  0.2104   673.5102  0.114653 -324.624537 -324.618041 -324.617097 -324.654915  23.354 -1405.824728 -1414.191305 -1421.896488 -1313.634871
2145      gdb_2146                    OC1CC=CC1=O       3.85814    3.218770    1.847630   3.0757   55.92 -0.2473 -0.0559  0.1914   653.1331  0.102496 -344.484341 -344.478222 -344.477278 -344.514346  22.742 -1330.121415 -1337.836010 -1344.948197 -1244.435061
2146      gdb_2147                     CC1C=CCC1O       3.69315    2.832670    1.925400   1.4225   64.97 -0.2450  0.0188  0.2638   717.8522  0.149007 -309.730966 -309.723982 -309.723037 -309.761531  26.867 -1620.871435 -1631.598074 -1641.081617 -1509.050586
2147      gdb_2148                     CC1CC=CC1C       3.43018    2.832690    1.815030   0.1293   71.81 -0.2345  0.0292  0.2637   772.1444  0.172517 -273.803873 -273.796580 -273.795636 -273.834701  28.207 -1802.954466 -1815.264938 -1825.935101 -1678.183714
2148      gdb_2149                     CC1CC=CC1O       3.55485    2.907760    1.856100   1.6336   64.77 -0.2501  0.0120  0.2621   726.6992  0.149145 -309.731169 -309.724095 -309.723150 -309.761939  26.927 -1620.998819 -1631.668982 -1641.152526 -1509.306610
2149      gdb_2150                     CC1OC=NC1C       3.45709    3.249950    1.912660   1.7673   60.21 -0.2442  0.0254  0.2696   698.9116  0.137610 -325.800532 -325.793567 -325.792623 -325.831866  25.468 -1515.920554 -1525.769936 -1534.661111 -1410.959634
2150      gdb_2151                     OC1CC=CC1O       3.72100    3.033590    1.934420   1.0376   57.79 -0.2527  0.0085  0.2612   672.6549  0.126112 -345.658313 -345.651648 -345.650704 -345.688964  25.052 -1438.947790 -1448.096872 -1456.395051 -1340.295846
2151      gdb_2152                     CC1=CCCC1O       3.50196    2.767470    1.775360   1.4717   66.05 -0.2389  0.0226  0.2615   756.0014  0.148871 -309.737802 -309.730478 -309.729534 -309.769031  27.216 -1625.161086 -1635.674372 -1645.158543 -1513.756903
2152      gdb_2153                     CC1CCC=C1C       3.35545    2.798550    1.646190   0.2568   73.44 -0.2239  0.0359  0.2598   813.6284  0.172154 -273.812100 -273.804551 -273.803607 -273.843351  28.522 -1808.116983 -1820.266812 -1830.936975 -1683.611667
2153      gdb_2154                     CC1OCC=C1C       3.50778    2.909030    1.747480   1.6775   66.64 -0.2248  0.0252  0.2500   758.3742  0.147907 -309.733829 -309.726430 -309.725486 -309.765125  27.039 -1622.667993 -1633.134216 -1642.618387 -1511.305853
2154      gdb_2155                     CC1CCCC1=O       3.52730    2.843000    1.699210   2.7225   63.71 -0.2340 -0.0123  0.2218   760.2550  0.148988 -309.763785 -309.756773 -309.755829 -309.794758  26.250 -1641.465653 -1652.174721 -1661.658892 -1529.900827
2155      gdb_2156                     CC1CCNC1=O       3.58744    2.995090    1.745060   3.6540   60.72 -0.2366  0.0370  0.2736   729.3758  0.138754 -325.833945 -325.827092 -325.826148 -325.864649  25.373 -1536.887513 -1546.807175 -1555.698350 -1431.531262
2156      gdb_2157                     CC1CCOC1=N       3.40428    3.109140    1.936640   3.0150   61.24 -0.2540  0.0303  0.2843   703.3651  0.138620 -325.805781 -325.799054 -325.798110 -325.836428  24.931 -1519.214349 -1529.213078 -1538.104253 -1413.822330
2157      gdb_2158                     CC1CCOC1=O       3.66057    3.052900    1.779110   4.1989   56.53 -0.2629  0.0150  0.2779   707.4326  0.126345 -345.710017 -345.703435 -345.702491 -345.740519  24.047 -1471.392516 -1480.593680 -1488.891859 -1372.647072
2158      gdb_2159                     CC1COCC1=O       3.66433    2.933510    1.744320   1.7816   56.75 -0.2424 -0.0247  0.2177   714.6572  0.125000 -345.678211 -345.671405 -345.670461 -345.709025  24.636 -1451.433965 -1460.494567 -1468.792746 -1352.884304
2159      gdb_2160                     CC1OCCC1=O       3.43606    3.135880    1.884160   1.7119   56.66 -0.2422 -0.0251  0.2171   692.8027  0.124950 -345.680831 -345.674030 -345.673086 -345.711706  24.719 -1453.078038 -1462.141778 -1470.439957 -1354.566655
2160      gdb_2161                     CC1OCOC1=N       3.57382    3.268670    1.963670   1.7241   54.25 -0.2689  0.0189  0.2878   662.3345  0.114285 -361.729115 -361.722539 -361.721595 -361.759768  23.502 -1334.772511 -1343.088261 -1350.793444 -1242.499195
2161      gdb_2162                     CC1OCOC1=O       3.57354    3.321650    1.965250   2.7333   49.55 -0.2742  0.0009  0.2751   646.5752  0.102021 -381.630276 -381.623783 -381.622839 -381.661018  22.584 -1285.021088 -1292.500368 -1299.612555 -1199.541184
2162      gdb_2163                     CN1CCCC1=O       3.76539    2.984710    1.751210   3.6417   61.72 -0.2337  0.0377  0.2714   726.7783  0.138617 -325.830752 -325.823815 -325.822871 -325.861628  24.956 -1534.883876 -1544.750828 -1553.642003 -1429.635557
2163      gdb_2164                     CN1CCNC1=O       3.87419    3.133540    1.808540   3.8231   58.06 -0.2323  0.0627  0.2950   693.8648  0.127706 -341.886905 -341.880196 -341.879252 -341.917425  24.201 -1421.516218 -1430.637061 -1438.935240 -1322.421879
2164      gdb_2165                     CN1CCOC1=O       3.92324    3.197850    1.832450   4.7708   54.09 -0.2473  0.0552  0.3025   675.3106  0.115137 -361.764434 -361.757801 -361.756857 -361.795133  23.038 -1356.935502 -1365.215483 -1372.920666 -1264.691051
2165      gdb_2166                     NC1CCOC1=O       3.68939    3.110310    1.799710   3.2035   52.83 -0.2438  0.0095  0.2533   681.7640  0.115622 -361.752301 -361.745829 -361.744885 -361.782680  23.572 -1349.321935 -1357.702945 -1365.408128 -1256.876682
2166      gdb_2167                     OC1CCCC1=O       3.76965    2.896100    1.753510   2.7236   56.55 -0.2511 -0.0276  0.2234   706.8248  0.125666 -345.687671 -345.681103 -345.680159 -345.718144  24.687 -1457.370200 -1466.580149 -1474.878328 -1358.606558
2167      gdb_2168                     OC1CCNC1=O       3.80515    3.064700    1.799070   3.7646   53.56 -0.2508  0.0249  0.2757   677.2732  0.115455 -361.758032 -361.751625 -361.750680 -361.788262  23.825 -1352.918189 -1361.339987 -1369.044543 -1260.379437
2168      gdb_2169                     OC1CCOC1=N       3.81949    3.110230    1.819280   2.6161   54.34 -0.2693  0.0189  0.2882   673.3919  0.115102 -361.731930 -361.725633 -361.724689 -361.762049  23.532 -1336.538949 -1345.029773 -1352.734956 -1243.930543
2169      gdb_2170                     OC1CCOC1=O       3.83701    3.145460    1.833860   3.2874   49.46 -0.2735  0.0010  0.2745   656.1992  0.102939 -381.632242 -381.626073 -381.625129 -381.662309  22.573 -1286.254771 -1293.937363 -1301.049550 -1200.351298
2170      gdb_2171                     OC1CNCC1=O       3.85180    2.939440    1.779020   2.1857   53.00 -0.2340 -0.0338  0.2002   682.0474  0.114535 -361.721849 -361.715404 -361.714460 -361.752165  23.983 -1330.213031 -1338.610984 -1346.316167 -1237.728245
2171      gdb_2172                     OC1COCC1=O       3.90490    2.994570    1.800860   0.9271   49.82 -0.2592 -0.0409  0.2183   662.1434  0.101658 -381.599310 -381.592966 -381.592022 -381.629578  23.100 -1265.589644 -1273.162423 -1280.274610 -1179.812301
2172      gdb_2173                      CC1CCCC1C       3.29579    2.610410    1.714730   0.1274   73.43 -0.2965  0.0785  0.3750   830.2232  0.196419 -275.010289 -275.002547 -275.001603 -275.042396  29.683 -1932.139744 -1945.945570 -1957.801725 -1794.800614
2173      gdb_2174                      CC1CCCC1O       3.59653    2.571800    1.894840   1.3559   66.53 -0.2603  0.0684  0.3287   764.9941  0.172695 -310.938583 -310.930911 -310.929967 -310.970575  28.595 -1750.810351 -1762.882369 -1773.552532 -1626.513996
2174      gdb_2175                      CC1CCOC1C       3.43052    2.758930    1.877900   1.3727   66.68 -0.2420  0.0788  0.3208   765.9276  0.172358 -310.935212 -310.927583 -310.926639 -310.967122  28.162 -1748.695018 -1760.794019 -1771.464182 -1624.347207
2175      gdb_2176                      CC1COCC1C       3.40886    2.711660    1.739570   1.5735   66.26 -0.2442  0.0755  0.3197   785.7238  0.172695 -310.929561 -310.922046 -310.921102 -310.961572  27.987 -1745.148965 -1757.319502 -1767.989665 -1620.864532
2176      gdb_2177                      CC1COCC1O       3.72246    2.687780    1.909550   1.6936   59.79 -0.2408  0.0672  0.3080   722.4396  0.148723 -346.856604 -346.849193 -346.848249 -346.887988  26.966 -1563.034558 -1573.492623 -1582.976794 -1451.471615
2177      gdb_2178                      CC1OCCC1O       3.60229    2.860940    1.974300   2.6327   60.09 -0.2374  0.0646  0.3020   710.8438  0.148667 -346.860450 -346.853109 -346.852165 -346.891775  27.000 -1565.447957 -1575.949948 -1585.434119 -1453.847992
2178      gdb_2179                      CC1OCOC1C       3.53708    2.950390    1.887250   1.3140   59.91 -0.2495  0.0859  0.3354   724.3483  0.148462 -346.862839 -346.855561 -346.854617 -346.894191  26.546 -1566.947076 -1577.488600 -1586.972771 -1455.364053
2179      gdb_2180                      OC1CCCC1O       3.60712    2.738200    1.798450   0.7072   59.22 -0.2520  0.0647  0.3167   732.0326  0.149853 -346.865438 -346.858287 -346.857343 -346.896859  26.800 -1568.577972 -1579.199190 -1588.683361 -1457.038247
2180      gdb_2181                      OC1COCC1O       3.76038    2.833500    1.837570   1.5930   52.27 -0.2502  0.0524  0.3026   686.9143  0.125991 -382.782251 -382.775391 -382.774446 -382.813451  25.095 -1380.044148 -1389.070238 -1397.367789 -1281.480682
2181      gdb_2182                   CC1C(O)CC1=O       3.52738    2.668800    1.825040   3.3227   57.61 -0.2386 -0.0168  0.2218   719.9345  0.123285 -345.660459 -345.653031 -345.652087 -345.691978  26.825 -1440.294425 -1448.964717 -1457.262896 -1342.187158
2182      gdb_2183                   CC1CC(=O)C1C       3.41178    2.576980    1.776820   2.8030   64.22 -0.2358 -0.0148  0.2210   768.4239  0.147105 -309.736479 -309.728874 -309.727930 -309.768068  27.943 -1624.330892 -1634.667848 -1644.152019 -1513.152612
2183      gdb_2184                   CC1CC(=O)C1O       3.37617    2.770900    1.958420   2.1808   57.04 -0.2500 -0.0271  0.2229   700.6485  0.123459 -345.659998 -345.652546 -345.651602 -345.691388  26.758 -1440.005143 -1448.660375 -1456.958554 -1341.816927
2184      gdb_2185                   CC1CC(=O)N1C       3.86842    2.494210    1.676580   3.7929   62.62 -0.2392  0.0405  0.2797   768.9361  0.136329 -325.808754 -325.801157 -325.800213 -325.840453  26.818 -1521.079933 -1530.532729 -1539.423904 -1416.348054
2185      gdb_2186                   CC1N(C)CC1=O       3.90717    2.430650    1.630900   2.5704   62.21 -0.2291 -0.0213  0.2078   778.9351  0.134884 -325.771459 -325.763875 -325.762931 -325.802997  27.143 -1497.676985 -1507.137939 -1516.029114 -1392.844077
2186      gdb_2187                   CC1NC(=O)C1C       3.95612    2.436400    1.710930   3.7455   61.29 -0.2416  0.0390  0.2807   759.1269  0.136275 -325.809558 -325.801964 -325.801020 -325.841179  27.378 -1521.584451 -1531.039129 -1539.930304 -1416.803625
2187      gdb_2188                   CC1NC(=O)C1O       4.07184    2.546460    1.813950   2.7306   54.20 -0.2494  0.0209  0.2703   701.4617  0.112759 -361.731388 -361.724011 -361.723067 -361.762805  26.068 -1336.198839 -1344.011954 -1351.717137 -1244.404940
2188      gdb_2189                   CC1OC(=N)C1C       3.83395    2.555040    1.759260   2.7873   61.81 -0.2579  0.0309  0.2888   750.7001  0.136421 -325.788368 -325.781013 -325.780069 -325.819646  26.797 -1508.287535 -1517.892188 -1526.783363 -1403.291474
2189      gdb_2190                   CC1OC(=N)C1N       3.82889    2.610940    1.798490   1.6311   58.28 -0.2475  0.0213  0.2688   723.7905  0.125617 -341.831947 -341.824619 -341.823675 -341.863249  26.422 -1387.029578 -1395.761994 -1404.060173 -1288.425952
2190      gdb_2191                   CC1OC(=N)C1O       4.01240    2.633890    1.847070   1.3941   54.81 -0.2700  0.0136  0.2836   696.4122  0.112651 -361.710525 -361.703268 -361.702324 -361.741886  25.653 -1323.107119 -1330.995535 -1338.700718 -1231.278080
2191      gdb_2192                   CC1OC(=O)C1C       3.84376    2.574610    1.769010   4.1896   56.78 -0.2678  0.0133  0.2810   732.6435  0.124405 -345.693035 -345.685824 -345.684880 -345.724222  25.780 -1460.736158 -1469.542619 -1477.840798 -1362.420558
2192      gdb_2193                   CC1OC(=O)C1N       3.84767    2.621300    1.802350   3.1797   53.30 -0.2460  0.0039  0.2499   707.1464  0.113596 -361.735863 -361.728698 -361.727754 -361.767029  25.429 -1339.006942 -1346.953089 -1354.658272 -1247.055538
2193      gdb_2194                   CC1OC(=O)C1O       4.05720    2.631340    1.842250   2.9275   49.93 -0.2659 -0.0030  0.2629   681.6803  0.100613 -381.612946 -381.605844 -381.604900 -381.644200  24.633 -1274.146357 -1281.243484 -1288.355671 -1188.987738
2194      gdb_2195                   OC1CC(=O)C1O       3.55040    2.782740    1.948730   4.0868   50.32 -0.2346 -0.0261  0.2084   665.1631  0.100182 -381.582831 -381.575897 -381.574953 -381.613596  25.294 -1255.248923 -1262.451472 -1269.563659 -1169.783453
2195      gdb_2196                   CC1CC(C)C1=O       4.03952    2.213760    1.639160   2.6203   64.71 -0.2335 -0.0142  0.2193   811.4194  0.146976 -309.739069 -309.731252 -309.730308 -309.771021  28.041 -1625.956140 -1636.160064 -1645.644235 -1515.005646
2196      gdb_2197                   CC1CC(O)C1=O       4.43937    2.223850    1.657660   2.2941   57.51 -0.2475 -0.0259  0.2217   759.9654  0.123533 -345.660520 -345.652979 -345.652035 -345.692086  26.779 -1440.332703 -1448.932086 -1457.230265 -1342.254929
2197      gdb_2198                   CC1CN(C)C1=O       4.21069    2.317380    1.654710   3.4935   62.90 -0.2400  0.0387  0.2787   784.9313  0.136523 -325.806369 -325.798669 -325.797725 -325.838240  26.697 -1519.583325 -1528.971487 -1537.862662 -1414.959376
2198      gdb_2199                   CC1NC(C)C1=O       3.82638    2.350320    1.715980   2.5618   61.64 -0.2410 -0.0222  0.2188   778.6803  0.135525 -325.779568 -325.771919 -325.770975 -325.811299  27.383 -1502.765456 -1512.185621 -1521.076796 -1398.053656
2199      gdb_2200                   CC1OC(C)C1=O       3.57419    2.532470    1.822120   0.9851   57.86 -0.2511 -0.0299  0.2213   742.7165  0.122875 -345.661657 -345.654119 -345.653175 -345.693378  26.476 -1441.046181 -1449.647446 -1457.945625 -1343.065670
2200      gdb_2201                   CN1CC(O)C1=O       4.30733    2.378590    1.677450   2.5860   55.65 -0.2440  0.0238  0.2678   737.3319  0.112938 -361.726166 -361.718687 -361.717743 -361.757895  25.479 -1332.921987 -1340.671096 -1348.376279 -1241.323871
2201      gdb_2202                   OC1CC(O)C1=O       4.77857    2.262810    1.704410   1.0151   50.46 -0.2582 -0.0386  0.2196   703.6578  0.100187 -381.581478 -381.574371 -381.573427 -381.612486  25.358 -1254.399904 -1261.493893 -1268.606080 -1169.086918
2202      gdb_2203                    CC1C(O)CC1O       4.21475    2.217290    1.711260   2.6126   59.99 -0.2464  0.0678  0.3141   765.6238  0.147270 -346.837271 -346.829376 -346.828432 -346.868855  29.144 -1550.902926 -1561.057277 -1570.541448 -1439.465485
2203      gdb_2204                    CC1CC(C)C1C       4.01416    2.074280    1.618460   0.1391   74.19 -0.2775  0.0800  0.3575   874.5450  0.194624 -274.987123 -274.978912 -274.977968 -275.018819  31.376 -1917.602871 -1931.114394 -1942.970549 -1780.005835
2204      gdb_2205                    CC1CC(C)C1O       3.12009    2.549060    1.957430   1.4024   66.36 -0.2489  0.0614  0.3103   776.9339  0.171064 -310.912788 -310.904742 -310.903798 -310.944517  30.163 -1734.623756 -1746.461086 -1757.131249 -1610.162366
2205      gdb_2206                    CC1CC(O)C1C       4.12659    2.139470    1.662890   1.3159   67.05 -0.2510  0.0742  0.3251   819.7929  0.170964 -310.912796 -310.904739 -310.903794 -310.944433  30.263 -1734.628776 -1746.459203 -1757.128739 -1610.109655
2206      gdb_2207                    CC1CC(O)C1O       4.35370    2.206860    1.740740   1.1573   59.90 -0.2467  0.0564  0.3031   765.9355  0.147930 -346.841762 -346.834126 -346.833182 -346.873175  28.492 -1553.721069 -1564.037945 -1573.522116 -1442.176324
2207      gdb_2208                    CC1OC(C)C1C       3.65379    2.361650    1.773570   1.6289   67.15 -0.2377  0.0821  0.3199   807.0515  0.170548 -310.915918 -310.907806 -310.906862 -310.948151  29.831 -1736.587859 -1748.383774 -1759.053937 -1612.442734
2208      gdb_2209                    CC1OC(C)C1O       3.70002    2.447790    1.853980   0.2336   60.12 -0.2487  0.0547  0.3035   755.8930  0.146997 -346.841836 -346.833931 -346.832986 -346.874140  28.584 -1553.767505 -1563.915580 -1573.399124 -1442.781870
2209      gdb_2210                    OC1CC(O)C1O       4.49993    2.306860    1.822870   2.9727   52.36 -0.2465  0.0533  0.2998   704.5716  0.124777 -382.768883 -382.761817 -382.760873 -382.799769  26.684 -1371.655608 -1380.552430 -1388.850609 -1272.895104
2210      gdb_2211                    CC12CCC1CC2       3.39429    3.081620    2.186880   0.1272   70.47 -0.2572  0.0843  0.3415   714.1382  0.172445 -273.765811 -273.758822 -273.757877 -273.797156  27.046 -1779.070219 -1791.571453 -1802.240989 -1654.623889
2211      gdb_2212                    CC12CCC1CO2       3.62370    3.194590    2.279070   1.6443   63.48 -0.2366  0.0782  0.3148   667.2640  0.148616 -309.692577 -309.685927 -309.684983 -309.722913  25.472 -1596.781992 -1607.718219 -1617.202390 -1484.817443
2212      gdb_2213                    CC12CCC1OC2       3.59900    3.146120    2.231680   1.8333   63.45 -0.2382  0.0719  0.3101   672.7954  0.148765 -309.688639 -309.681990 -309.681046 -309.719025  25.334 -1594.310861 -1605.247716 -1614.731887 -1482.377688
2213      gdb_2214                    CC12COC1CO2       3.82960    3.267480    2.316620   1.4973   56.51 -0.2441  0.0603  0.3044   627.7238  0.124807 -345.612257 -345.605915 -345.604971 -345.642220  23.778 -1410.047236 -1419.399003 -1427.697182 -1310.963565
2214      gdb_2215                    OC12CCC1CC2       3.44206    3.202060    2.240690   1.2177   63.23 -0.2444  0.0766  0.3210   669.7850  0.148619 -309.692095 -309.685244 -309.684299 -309.723696  26.073 -1596.479532 -1607.289630 -1616.773173 -1485.308783
2215      gdb_2216                    OC12CCC1OC2       3.65200    3.268860    2.285000   2.4157   56.28 -0.2405  0.0584  0.2989   628.8657  0.124815 -345.612787 -345.606231 -345.605287 -345.643243  24.414 -1410.379816 -1419.597295 -1427.895474 -1311.605507
2216      gdb_2217                    CC12CCC1C2O       3.52347    2.805870    2.136250   1.2943   64.16 -0.2392  0.0778  0.3170   703.0300  0.148316 -309.689740 -309.682658 -309.681713 -309.720174  27.207 -1595.001749 -1605.666892 -1615.150435 -1483.098696
2217      gdb_2218                    CC12COC1C2O       3.82361    2.827530    2.151410   1.8343   56.46 -0.2338  0.0590  0.2928   663.8801  0.124551 -345.603646 -345.596955 -345.596011 -345.633826  25.297 -1404.643756 -1413.776522 -1422.074701 -1305.696254
2218      gdb_2219                    CC12OCC1C2O       3.76375    2.887130    2.263590   1.7993   56.63 -0.2330  0.0665  0.2995   652.5971  0.124552 -345.608180 -345.601516 -345.600572 -345.638285  25.337 -1407.488882 -1416.638591 -1424.936770 -1308.494317
2219      gdb_2220                    CC1C2CCC12C       3.38628    2.728210    2.052330   0.2271   71.45 -0.2394  0.0916  0.3310   754.5596  0.171811 -273.764420 -273.757051 -273.756107 -273.795136  28.482 -1778.197354 -1790.460135 -1801.130298 -1653.356321
2220      gdb_2221                    CC1C2CCC12O       3.44373    2.801830    2.089650   1.2520   63.90 -0.2432  0.0822  0.3255   709.7403  0.148127 -309.687405 -309.680274 -309.679330 -309.717929  27.409 -1593.536515 -1604.170910 -1613.655081 -1481.689939
2221      gdb_2222                    CC1C2COC12C       3.63591    2.796490    2.161350   1.5474   64.28 -0.2277  0.0832  0.3109   705.2911  0.147728 -309.684108 -309.676964 -309.676019 -309.714703  26.959 -1591.467618 -1602.093855 -1611.577399 -1479.665594
2222      gdb_2223                    CC1C2OCC12C       3.59150    2.782960    2.080000   1.7883   64.10 -0.2284  0.0799  0.3083   714.6112  0.147788 -309.679840 -309.672685 -309.671740 -309.710496  26.876 -1588.789410 -1599.408744 -1608.892288 -1477.025664
2223      gdb_2224                    CC1C2OCC12O       3.60653    2.891740    2.126360   1.1593   56.82 -0.2254  0.0633  0.2887   668.9154  0.124238 -345.601318 -345.594580 -345.593635 -345.631523  25.599 -1403.182915 -1412.286188 -1420.583740 -1304.251101
2224      gdb_2225                    OC1C2CCC12O       3.56700    2.893790    2.174240   1.1851   56.70 -0.2425  0.0728  0.3153   658.6981  0.124619 -345.612580 -345.605747 -345.604803 -345.642809  26.109 -1410.249921 -1419.293581 -1427.591760 -1311.333168
2225      gdb_2226                    OC1C2OCC12O       3.86004    2.920950    2.192710   1.1029   49.09 -0.2346  0.0545  0.2891   619.2440  0.100897 -381.524347 -381.517963 -381.517019 -381.554215  24.164 -1218.549687 -1226.097365 -1233.209552 -1132.521341
2226      gdb_2227                   CC12CC1C=CC2       4.61705    2.733730    2.157620   0.2494   68.57 -0.2226  0.0252  0.2478   678.0911  0.149559 -272.587059 -272.580724 -272.579780 -272.616667  25.381 -1667.244350 -1678.378870 -1687.863041 -1555.078999
2227      gdb_2228                   CC12CC1N=CO2       4.96069    2.981960    2.331340   1.8088   56.61 -0.2423  0.0180  0.2603   604.8805  0.114432 -324.577560 -324.571657 -324.570713 -324.606914  22.673 -1376.346238 -1385.084928 -1392.790111 -1283.513811
2228      gdb_2229                   CC12CC=CC1N2       4.82261    2.757180    2.168380   1.5596   64.71 -0.2247  0.0093  0.2339   658.4089  0.138352 -288.630839 -288.624648 -288.623704 -288.660359  24.518 -1546.112523 -1556.448223 -1565.339398 -1440.269324
2229      gdb_2230                   CC12CC=CC1O2       4.99766    2.776460    2.179860   1.8302   60.89 -0.2424  0.0043  0.2467   643.5451  0.125301 -308.513124 -308.506978 -308.506034 -308.542643  23.988 -1484.516239 -1493.991625 -1502.289804 -1385.409978
2230      gdb_2231                   OC12CC1C=CC2       4.73868    2.809910    2.206350   1.3468   61.35 -0.2267  0.0207  0.2474   633.4838  0.125898 -308.509272 -308.503236 -308.502292 -308.538578  24.263 -1482.099074 -1491.643486 -1499.941665 -1382.859154
2231      gdb_2232                   CC12CC1CC=C2       4.59327    2.699530    2.155740   0.1828   68.85 -0.2230  0.0254  0.2484   683.4703  0.149586 -272.587161 -272.580800 -272.579856 -272.616798  25.428 -1667.308356 -1678.426560 -1687.910731 -1555.161202
2232      gdb_2233                   CC12CC1OC=N2       4.98884    2.925580    2.311910   1.4069   56.62 -0.2433  0.0173  0.2607   608.8823  0.114403 -324.576080 -324.570177 -324.569233 -324.605432  22.709 -1375.417524 -1384.156215 -1391.861398 -1282.583843
2233      gdb_2234                   CC12NC1CC=C2       4.79023    2.744590    2.160920   1.5904   65.25 -0.2264  0.0198  0.2462   664.0798  0.138177 -288.627505 -288.621297 -288.620353 -288.657028  24.617 -1544.020407 -1554.345441 -1563.236616 -1438.179092
2234      gdb_2235                   CC12OC1CC=C2       4.96428    2.772470    2.168850   1.8071   61.24 -0.2417  0.0064  0.2481   647.8958  0.125258 -308.513516 -308.507357 -308.506413 -308.543051  24.013 -1484.762223 -1494.229451 -1502.527630 -1385.666001
2235      gdb_2236                   OC12CC1CC=C2       4.71385    2.775650    2.201870   1.2709   61.33 -0.2276  0.0209  0.2485   638.4994  0.125817 -308.508824 -308.502727 -308.501783 -308.538206  24.352 -1481.817950 -1491.324084 -1499.622263 -1382.625720
2236      gdb_2237                    CC12CC1CCC2       4.35147    2.529780    2.071110   0.1615   70.51 -0.2527  0.0893  0.3420   729.8344  0.173815 -273.796695 -273.790045 -273.789101 -273.826619  26.781 -1798.450207 -1811.164166 -1821.834330 -1673.112186
2237      gdb_2238                    CC12CC1CCO2       4.45208    2.722220    2.190080   1.2516   63.42 -0.2241  0.0887  0.3127   678.7449  0.149442 -309.715058 -309.708558 -309.707614 -309.744945  25.465 -1610.889022 -1621.919375 -1631.403546 -1498.642722
2238      gdb_2239                    CC12CC1COC2       4.59453    2.615510    2.144750   1.6121   63.62 -0.2473  0.0928  0.3401   682.8931  0.149790 -309.716094 -309.709648 -309.708704 -309.745933  25.142 -1611.539121 -1622.603360 -1632.087531 -1499.262701
2239      gdb_2240                    CC12CC1OCC2       4.58747    2.603410    2.128550   1.4675   63.16 -0.2238  0.0895  0.3134   686.5542  0.149510 -309.711468 -309.704960 -309.704016 -309.741379  25.415 -1608.636264 -1619.661597 -1629.145768 -1496.405025
2240      gdb_2241                    CC12CC1OCO2       4.71985    2.803920    2.253940   1.1156   56.16 -0.2269  0.0924  0.3193   635.9580  0.125137 -345.632414 -345.626092 -345.625148 -345.662221  24.050 -1422.695935 -1432.060252 -1440.358431 -1323.514372
2241      gdb_2242                    CC12CCCC1O2       4.69754    2.597690    2.097220   1.7965   63.26 -0.2513  0.0930  0.3443   692.2034  0.149407 -309.728265 -309.721728 -309.720784 -309.758217  25.462 -1619.176533 -1630.183668 -1639.667839 -1506.971021
2242      gdb_2243                    CC12COCC1N2       4.80131    2.647640    2.158500   1.2740   59.95 -0.2445  0.0925  0.3370   662.2511  0.138519 -325.760797 -325.754485 -325.753541 -325.790579  24.246 -1490.986484 -1501.245629 -1510.136804 -1385.051670
2243      gdb_2244                    CC12COCC1O2       4.93672    2.675590    2.149190   2.4278   56.55 -0.2523  0.0931  0.3454   649.9548  0.125231 -345.641862 -345.635507 -345.634563 -345.671779  23.819 -1428.624640 -1437.968249 -1446.266428 -1329.512103
2244      gdb_2245                    OC12CC1CCC2       4.44270    2.599070    2.118500   1.2444   63.15 -0.2494  0.0836  0.3331   683.5982  0.150087 -309.719641 -309.713259 -309.712315 -309.749314  25.709 -1613.764895 -1624.869295 -1634.353466 -1501.384308
2245      gdb_2246                    OC12CC1COC2       4.69019    2.686690    2.192630   1.3819   56.33 -0.2514  0.0725  0.3239   637.6785  0.126063 -345.637174 -345.631008 -345.630064 -345.666737  24.068 -1425.682878 -1435.145086 -1443.443265 -1326.348203
2246      gdb_2247                    OC12CC1OCC2       4.68980    2.674860    2.176460   2.3383   55.94 -0.2266  0.0755  0.3020   641.0189  0.125807 -345.633122 -345.626920 -345.625976 -345.662734  24.294 -1423.140211 -1432.579829 -1440.878008 -1323.836285
2247      gdb_2248                   CC12CC1CC2=O       3.68098    3.109780    2.018210   3.1281   61.82 -0.2370 -0.0047  0.2322   673.7932  0.124635 -308.517070 -308.510408 -308.509464 -308.547438  24.921 -1486.992390 -1496.143981 -1504.442160 -1388.418883
2248      gdb_2249                   CC12CC1NC2=O       3.91645    3.012510    2.090880   3.5669   57.93 -0.2420  0.0113  0.2532   650.2804  0.113773 -324.574476 -324.568064 -324.567120 -324.604501  24.032 -1374.411000 -1382.830288 -1390.535471 -1281.999632
2249      gdb_2250                   CC12CC1OC2=N       3.95502    3.097380    2.072010   2.6062   58.81 -0.2582  0.0219  0.2801   650.2931  0.113308 -324.551244 -324.544847 -324.543903 -324.581267  24.010 -1359.832711 -1368.261412 -1375.966595 -1267.420088
2250      gdb_2251                   CC12CC1OC2=O       3.99683    3.101830    2.084040   4.1997   53.67 -0.2735  0.0032  0.2767   633.8552  0.101287 -344.454717 -344.448462 -344.447517 -344.484701  22.984 -1311.532088 -1319.161342 -1326.272902 -1225.832556
2251      gdb_2252                   CC12CN1CC2=O       3.82335    3.151460    2.064230   2.1085   58.40 -0.2437 -0.0201  0.2236   649.5821  0.112905 -324.554067 -324.547542 -324.546597 -324.584366  24.025 -1361.604169 -1369.952548 -1377.657104 -1269.364738
2252      gdb_2253                   CC12NC1CC2=O       3.80150    3.112040    2.023530   3.6385   58.29 -0.2347 -0.0135  0.2212   656.7162  0.112946 -324.551643 -324.545092 -324.544148 -324.581913  24.295 -1360.083087 -1368.415151 -1376.120334 -1267.825459
2253      gdb_2254                   CC12OC1CC2=O       3.88863    3.113790    2.036470   2.7448   54.44 -0.2423 -0.0253  0.2170   641.8881  0.100120 -344.434906 -344.428428 -344.427484 -344.465167  23.608 -1299.100507 -1306.589827 -1313.702014 -1213.574796
2254      gdb_2255                   NC12CC1OC2=N       4.08646    3.111420    2.090710   1.5596   55.26 -0.2443  0.0186  0.2629   626.2045  0.102641 -340.595950 -340.589810 -340.588866 -340.625606  23.520 -1239.281957 -1246.982747 -1254.094934 -1153.016412
2255      gdb_2256                   NC12CC1OC2=O       4.13809    3.105080    2.100700   3.3424   50.13 -0.2483  0.0000  0.2484   610.2028  0.090612 -360.499088 -360.493101 -360.492157 -360.528675  22.522 -1190.771119 -1197.679365 -1204.198556 -1111.199840
2256      gdb_2257                   OC12CC1CC2=O       3.87018    3.108640    2.054540   3.1289   54.68 -0.2363 -0.0111  0.2253   632.6654  0.100868 -344.436500 -344.430125 -344.429181 -344.466541  23.807 -1300.100757 -1307.654710 -1314.766897 -1214.436993
2257      gdb_2258                   OC12CC1NC2=O       4.11833    3.021820    2.125850   3.4690   50.79 -0.2401  0.0034  0.2435   609.1441  0.090112 -360.492675 -360.486607 -360.485663 -360.522299  22.845 -1186.746903 -1193.604322 -1200.123513 -1107.198842
2258      gdb_2259                   OC12CC1OC2=N       4.15409    3.110460    2.115220   2.2974   51.78 -0.2623  0.0144  0.2767   608.5618  0.089574 -360.469291 -360.463236 -360.462292 -360.498908  22.847 -1172.073233 -1178.938809 -1185.458000 -1092.520779
2259      gdb_2260                   OC12CC1OC2=O       4.20817    3.106970    2.121820   4.0280   46.69 -0.2686 -0.0049  0.2637   592.8122  0.077607 -380.372151 -380.366276 -380.365332 -380.401668  21.781 -1123.387947 -1129.477922 -1135.404117 -1050.510307
2260      gdb_2261                    CC12CC1CC2O       3.57308    2.756340    2.113420   1.3160   64.22 -0.2446  0.0773  0.3219   705.5529  0.148163 -309.691634 -309.684511 -309.683567 -309.722219  27.280 -1596.190251 -1606.829666 -1616.313837 -1484.381952
2261      gdb_2262                    CC12CN1CC2O       3.71259    2.782160    2.148240   1.7520   60.53 -0.2300  0.0648  0.2949   682.7732  0.136497 -325.730097 -325.723075 -325.722130 -325.760650  26.439 -1471.721958 -1481.535571 -1490.426119 -1366.270953
2262      gdb_2263                    CC12NC1CC2O       3.70219    2.797600    2.174760   2.7166   60.45 -0.2323  0.0745  0.3068   678.7524  0.137289 -325.735821 -325.729084 -325.728140 -325.766048  26.012 -1475.313820 -1485.306273 -1494.197448 -1369.658247
2263      gdb_2264                    CC12OC1CC2O       3.77520    2.852730    2.181550   1.9870   56.66 -0.2469  0.0838  0.3307   662.1351  0.124287 -345.620113 -345.613398 -345.612454 -345.650387  25.463 -1414.976947 -1424.094652 -1432.392831 -1316.088431
2264      gdb_2265                    CC1CC2CC12C       3.48309    2.662390    2.047950   0.3243   71.11 -0.2419  0.0882  0.3301   754.1789  0.171696 -273.765782 -273.758453 -273.757509 -273.796444  28.518 -1779.052021 -1791.339902 -1802.010065 -1654.177102
2265      gdb_2266                    CC1CC2CC12O       3.59395    2.708740    2.080460   1.1359   63.73 -0.2444  0.0808  0.3251   711.0096  0.147860 -309.688960 -309.681821 -309.680877 -309.719504  27.502 -1594.512292 -1605.141667 -1614.625838 -1482.678265
2266      gdb_2267                    CC1CC2OC12C       3.65538    2.780020    2.101520   1.8257   63.91 -0.2434  0.0891  0.3325   711.1745  0.147348 -309.693471 -309.686309 -309.685365 -309.724089  27.144 -1597.342985 -1607.957927 -1617.442098 -1485.555394
2267      gdb_2268                    CC1OC2CC12C       3.73448    2.692260    2.092740   1.7765   63.93 -0.2273  0.0827  0.3101   713.9123  0.147355 -309.684472 -309.677318 -309.676374 -309.715074  27.155 -1591.696031 -1602.315994 -1611.800165 -1479.898400
2268      gdb_2269                    CC1OC2CC12O       3.85519    2.736230    2.130570   2.2121   56.74 -0.2286  0.0726  0.3012   670.6649  0.123708 -345.605635 -345.598793 -345.597849 -345.635909  26.014 -1405.891871 -1414.929884 -1423.228063 -1307.003356
2269      gdb_2270                    OC1CC2CC12O       3.67860    2.809870    2.146870   1.0064   56.83 -0.2515  0.0761  0.3276   662.5754  0.124498 -345.614707 -345.607894 -345.606950 -345.644966  26.148 -1411.584633 -1420.640843 -1428.939022 -1312.686705
2270      gdb_2271                     C#CCC1CCC1       7.16795    1.463350    1.291410   0.7160   69.83 -0.2565  0.0559  0.3124   937.6993  0.147949 -272.541597 -272.534200 -272.533256 -272.573214  27.472 -1638.716536 -1649.184641 -1658.668812 -1527.811850
2271      gdb_2272                     C#CCC1CCO1       7.62783    1.540380    1.367840   2.1550   62.91 -0.2445  0.0503  0.2948   875.2963  0.124041 -308.462923 -308.455681 -308.454737 -308.494682  25.776 -1453.014660 -1461.802296 -1470.100475 -1355.314018
2272      gdb_2273                     C#CCC1COC1       7.46815    1.507030    1.347610   1.4936   62.10 -0.2477  0.0462  0.2939   875.4879  0.124159 -308.459001 -308.451696 -308.450752 -308.491322  25.587 -1450.553569 -1459.301672 -1467.599851 -1353.205588
2273      gdb_2274                   C1CC(C1)CC#N       7.27772    1.465630    1.296280   4.0444   64.85 -0.3057  0.0351  0.3408   912.7364  0.137855 -288.650589 -288.643582 -288.642638 -288.682013  25.316 -1558.505825 -1568.329479 -1577.220654 -1453.857404
2274      gdb_2275                     N#CCC1CCO1       7.72508    1.548270    1.377520   5.4171   57.89 -0.2643  0.0283  0.2926   848.9641  0.113875 -324.570872 -324.564007 -324.563063 -324.602488  23.646 -1372.149457 -1380.284484 -1387.989667 -1280.736456
2275      gdb_2276                   C1C(CO1)CC#N       7.54469    1.513500    1.360000   3.0877   57.21 -0.2620  0.0244  0.2864   848.8315  0.113988 -324.566568 -324.559673 -324.558729 -324.598480  23.473 -1369.448659 -1377.564860 -1385.270043 -1278.221400
2276      gdb_2277                   C1CN(C1)CC#N       7.78887    1.551370    1.368000   4.3603   62.09 -0.2384  0.0225  0.2610   862.3786  0.126011 -304.681903 -304.675041 -304.674096 -304.713140  24.292 -1429.551471 -1438.576933 -1446.874484 -1331.163080
2277      gdb_2278                     N=COC1COC1       9.89141    1.336160    1.260590   3.1311   56.58 -0.2589  0.0180  0.2769   916.6208  0.113054 -361.677945 -361.670887 -361.669942 -361.711017  23.643 -1302.662876 -1310.676166 -1318.380721 -1211.907504
2278      gdb_2279                   C1CC(C1)CC=O       6.93629    1.392270    1.251770   2.7493   65.20 -0.2467 -0.0193  0.2274   957.0076  0.147861 -309.719124 -309.711718 -309.710774 -309.751541  26.246 -1613.440473 -1623.902303 -1633.386474 -1502.781771
2279      gdb_2280                     O=CCC1CCO1       8.16125    1.401080    1.274570   3.6035   57.95 -0.2459 -0.0229  0.2230   913.2510  0.124044 -345.641113 -345.633819 -345.632875 -345.673766  24.586 -1428.154636 -1436.909014 -1445.207193 -1330.758964
2280      gdb_2281                   C1C(CO1)CC=O       8.38362    1.314870    1.207540   0.9463   57.62 -0.2536 -0.0297  0.2239   940.0290  0.124043 -345.635068 -345.627732 -345.626788 -345.668001  24.457 -1424.361344 -1433.089366 -1441.387545 -1327.141374
2281      gdb_2282                   C1CN(C1)CC=O       8.15790    1.383150    1.262830   2.9381   62.21 -0.2278 -0.0238  0.2040   935.2086  0.136017 -325.754109 -325.746840 -325.745896 -325.786187  25.312 -1486.789704 -1496.448323 -1505.339498 -1382.295650
2282      gdb_2283                   C1CC(C1)NC=O       6.95460    1.437510    1.407620   3.6685   62.99 -0.2488  0.0311  0.2799   898.4806  0.137860 -325.794522 -325.787440 -325.786496 -325.826354  25.411 -1512.149225 -1521.925188 -1530.816363 -1407.500804
2283      gdb_2284                   C1C(CO1)NC=O       7.70710    1.432150    1.398730   2.7698   55.39 -0.2564  0.0197  0.2761   858.6884  0.113895 -361.710299 -361.703355 -361.702411 -361.742314  23.656 -1322.965302 -1331.050128 -1338.755311 -1231.546653
2284      gdb_2285                   C1CC(C1)OC=O       9.30716    1.329200    1.244840   4.0416   59.34 -0.2763  0.0101  0.2864   940.1857  0.124876 -345.667357 -345.660396 -345.659452 -345.699180  24.367 -1444.622982 -1453.586320 -1461.884499 -1346.706478
2285      gdb_2286                   C1C(CO1)OC=O       9.96411    1.335610    1.258590   2.7620   51.86 -0.2659 -0.0022  0.2637   893.7294  0.100926 -381.581036 -381.574238 -381.573294 -381.612912  22.610 -1254.122545 -1261.410434 -1268.522621 -1169.354236
2286      gdb_2287                     CC#CC1CCC1       8.78858    1.180310    1.113730   0.1237   74.04 -0.2370  0.0569  0.2939  1100.7718  0.148123 -272.553250 -272.545345 -272.544400 -272.586593  27.582 -1646.028898 -1656.178229 -1665.661772 -1536.207293
2287      gdb_2288                     CC#CC1CCO1       8.51180    1.250720    1.191830   1.8317   66.43 -0.2423  0.0294  0.2717  1023.4670  0.124069 -308.471269 -308.463457 -308.462513 -308.505329  25.872 -1458.251850 -1466.681806 -1474.979985 -1361.995107
2288      gdb_2289                     CC#CC1COC1       8.97605    1.196500    1.141270   1.9646   65.93 -0.2463  0.0457  0.2920  1044.7267  0.124215 -308.470270 -308.462475 -308.461531 -308.504567  25.809 -1457.624968 -1466.065592 -1474.363771 -1361.516945
2289      gdb_2290                     CCN=C1CCO1       7.93749    1.444410    1.322510   2.0924   64.71 -0.2470  0.0312  0.2782   944.0004  0.136715 -325.775071 -325.767648 -325.766704 -325.807533  25.875 -1499.943548 -1509.505530 -1518.396705 -1395.690458
2290      gdb_2291                      CCCC1CCC1       7.35937    1.190420    1.099240   0.0970   75.09 -0.2835  0.0895  0.3730  1149.1136  0.195237 -274.984732 -274.976549 -274.975604 -275.017458  30.042 -1916.102497 -1929.631591 -1941.487118 -1779.151795
2291      gdb_2292                      CCCC1CCO1       7.29474    1.283220    1.188890   1.5606   68.00 -0.2406  0.0889  0.3295  1060.5870  0.171539 -310.908555 -310.900574 -310.899630 -310.941315  28.291 -1731.967511 -1743.845628 -1754.515792 -1608.153082
2292      gdb_2293                      CCCC1COC1       7.47040    1.210540    1.131310   1.9721   67.37 -0.2413  0.0788  0.3201  1088.9062  0.171520 -310.902795 -310.894740 -310.893796 -310.935993  28.185 -1728.353059 -1740.184741 -1750.854904 -1604.813479
2293      gdb_2294                      CCOC1CCC1       7.80496    1.314160    1.210470   0.9383   68.71 -0.2429  0.0879  0.3308  1043.0122  0.171288 -310.906553 -310.898654 -310.897710 -310.939067  28.476 -1730.711238 -1742.640811 -1753.310974 -1606.742442
2294      gdb_2295                      CCOC1COC1       8.03973    1.326490    1.236130   2.2394   61.20 -0.2459  0.0720  0.3180   991.4927  0.147341 -346.822424 -346.814630 -346.813686 -346.855315  26.717 -1541.586300 -1551.804029 -1561.288200 -1430.969014
2295      gdb_2296                      COCC1CCC1       7.75867    1.285330    1.178470   0.9237   68.69 -0.2500  0.0911  0.3411  1055.0762  0.171553 -310.897684 -310.889761 -310.888817 -310.930214  28.213 -1725.145860 -1737.060374 -1747.730537 -1601.187105
2296      gdb_2297                      COCC1CCO1       7.89088    1.346500    1.246560   1.3299   60.99 -0.2453  0.0755  0.3208   983.9394  0.147704 -346.819305 -346.811500 -346.810556 -346.852203  26.535 -1539.629100 -1549.839926 -1559.324097 -1429.016206
2297      gdb_2298                      COCC1COC1       7.60321    1.339070    1.248690   2.0907   61.01 -0.2439  0.0828  0.3267   979.4096  0.147771 -346.815715 -346.807920 -346.806976 -346.848672  26.379 -1537.376342 -1547.593444 -1557.077615 -1426.800471
2298      gdb_2299                    C1CC(C1)CCO       7.66503    1.194720    1.102330   1.3777   67.82 -0.2615  0.0808  0.3423  1088.3004  0.171885 -310.904631 -310.896679 -310.895734 -310.937138  28.752 -1729.505165 -1741.401481 -1752.071016 -1605.531977
2299      gdb_2300                      OCCC1CCO1       7.62133    1.288810    1.191640   0.9669   60.68 -0.2440  0.0787  0.3227  1001.8110  0.148088 -346.828378 -346.820584 -346.819640 -346.861042  27.053 -1545.322489 -1555.540218 -1565.024389 -1434.562758
2300      gdb_2301                    C1C(CO1)CCO       7.87621    1.209690    1.128320   2.3887   60.22 -0.2435  0.0742  0.3178  1032.2202  0.148082 -346.822460 -346.814622 -346.813678 -346.855436  26.923 -1541.608890 -1551.799009 -1561.283180 -1431.044942
2301      gdb_2302                     CC#CC1CC1C       5.43273    1.399800    1.219450   0.1951   74.15 -0.2247  0.0573  0.2820  1027.7749  0.146878 -272.554773 -272.546341 -272.545397 -272.588942  29.255 -1646.984594 -1656.803228 -1666.287399 -1537.681312
2302      gdb_2303                     CC#CC1CC1O       5.73435    1.471450    1.279710   1.6611   66.90 -0.2381  0.0438  0.2819   952.9426  0.123054 -308.477155 -308.468994 -308.468050 -308.510310  28.098 -1461.945368 -1470.156323 -1478.454502 -1365.120729
2303      gdb_2304                     CC#CC1CN1C       5.95520    1.419130    1.251560   1.5456   70.96 -0.2190  0.0421  0.2611   988.4085  0.135116 -288.585212 -288.576965 -288.576021 -288.619117  28.223 -1517.481169 -1526.526712 -1535.417887 -1414.389598
2304      gdb_2305                     CC#CC1NC1C       5.69991    1.386330    1.211050   1.2623   70.74 -0.2317  0.0455  0.2773  1016.8428  0.135527 -288.594527 -288.586261 -288.585317 -288.628359  28.373 -1523.326416 -1532.360035 -1541.251210 -1420.189036
2305      gdb_2306                     CC#CC1OC1C       5.88897    1.390390    1.219940   2.0672   66.81 -0.2440  0.0303  0.2743   996.7495  0.122629 -308.477915 -308.469717 -308.468773 -308.511896  27.660 -1462.422275 -1470.610012 -1478.908191 -1366.115958
2306      gdb_2307                     CC1CC1CC#C       6.76382    1.388990    1.261420   0.8682   70.14 -0.2552  0.0586  0.3138   972.4627  0.146815 -272.539058 -272.531105 -272.530161 -272.571238  29.187 -1637.123290 -1647.242500 -1656.726671 -1526.571892
2307      gdb_2308                     CC1CC1CC#N       6.73733    1.402220    1.274160   4.2444   65.09 -0.2898  0.0384  0.3283   942.6876  0.136654 -288.648208 -288.640648 -288.639704 -288.680203  27.030 -1557.011726 -1566.488367 -1575.379542 -1452.721613
2308      gdb_2309                     CC1CN1CC#C       4.16364    2.074910    1.803230   0.9913   66.10 -0.2270  0.0397  0.2667   770.0540  0.135012 -288.570006 -288.562278 -288.561334 -288.601616  28.244 -1507.939268 -1517.310487 -1526.201662 -1403.407563
2309      gdb_2310                     CC1CN1CC#N       7.19149    1.474830    1.333430   4.8145   62.11 -0.2502  0.0265  0.2767   895.0573  0.124571 -304.677606 -304.670170 -304.669226 -304.709518  26.160 -1426.855065 -1435.520336 -1443.818515 -1328.890242
2310      gdb_2311                     CC1NC1CC#C       7.32576    1.383550    1.262670   1.7350   66.96 -0.2443  0.0584  0.3027   956.9746  0.135450 -288.582662 -288.574811 -288.573867 -288.614850  28.362 -1515.881021 -1525.175057 -1534.066232 -1411.712017
2311      gdb_2312                     CC1NC1CC#N       7.31097    1.397100    1.276310   4.6702   61.94 -0.2641  0.0376  0.3017   926.7937  0.125251 -304.691526 -304.684063 -304.683119 -304.723547  26.220 -1435.589990 -1444.238319 -1452.536498 -1337.693566
2312      gdb_2313                     CC1OC1CC#C       7.55689    1.400460    1.289260   2.0811   63.31 -0.2590  0.0516  0.3105   932.2101  0.122572 -308.465445 -308.457676 -308.456732 -308.497663  27.627 -1454.597237 -1463.054176 -1471.352355 -1357.184623
2313      gdb_2314                     CC1OC1CC#N       7.54833    1.410970    1.300130   5.0918   58.32 -0.2825  0.0296  0.3121   904.0786  0.112342 -324.572987 -324.565602 -324.564658 -324.605037  25.512 -1373.476639 -1381.285361 -1388.990544 -1282.335977
2314      gdb_2315                     CN1CC1CC#C       5.12536    1.769750    1.480370   1.2415   66.36 -0.2271  0.0507  0.2777   846.4976  0.135080 -288.570364 -288.562639 -288.561695 -288.602230  28.123 -1508.163916 -1517.537018 -1526.428193 -1403.792854
2315      gdb_2316                     CN1CC1CC#N       5.16484    1.787810    1.491120   4.0632   61.48 -0.2423  0.0294  0.2717   820.9436  0.124856 -304.678340 -304.670998 -304.670054 -304.710047  26.012 -1427.315656 -1436.039914 -1444.338093 -1329.222194
2316      gdb_2317                     OC1CC1CC#C       6.82140    1.450410    1.316520   1.7700   62.70 -0.2529  0.0614  0.3143   903.2453  0.123298 -308.462196 -308.454596 -308.453652 -308.494034  27.850 -1452.558461 -1461.121449 -1469.419628 -1354.907393
2317      gdb_2318                     OC1CC1CC#N       6.71869    1.476920    1.342100   4.5785   57.76 -0.2760  0.0414  0.3174   869.3087  0.113112 -324.571682 -324.564481 -324.563536 -324.603339  25.682 -1372.657740 -1380.581923 -1388.286479 -1281.270467
2318      gdb_2319                     CC1CC1CC=O       6.57686    1.300510    1.185780   2.9462   65.59 -0.2438 -0.0181  0.2258  1008.4053  0.146821 -309.717750 -309.709804 -309.708860 -309.750545  27.944 -1612.578276 -1622.701251 -1632.185422 -1502.156772
2319      gdb_2320                     CC1CC1NC=O       4.44110    2.036220    1.656160   3.4560   61.53 -0.2460  0.0276  0.2736   787.5592  0.136567 -325.790442 -325.782829 -325.781885 -325.822514  27.078 -1509.588989 -1519.031744 -1527.922919 -1405.091170
2320      gdb_2321                     CC1CC1OC=O       5.97716    1.554670    1.374150   3.8932   58.56 -0.2743  0.0028  0.2771   882.5958  0.123587 -345.661705 -345.654190 -345.653246 -345.693830  26.065 -1441.076301 -1449.692000 -1457.990179 -1343.349304
2321      gdb_2322                     CC1CN1CC=O       6.54487    1.381430    1.260010   3.0117   61.99 -0.2392 -0.0224  0.2168   953.4127  0.134679 -325.750970 -325.743159 -325.742215 -325.783639  27.126 -1484.819953 -1494.138462 -1503.029637 -1380.696758
2322      gdb_2323                     CC1NC1CC=O       7.05835    1.311040    1.209230   3.2446   62.31 -0.2396 -0.0187  0.2209   980.7986  0.135416 -325.761605 -325.753750 -325.752806 -325.794518  27.143 -1491.493512 -1500.784410 -1509.675585 -1387.523428
2323      gdb_2324                     CC1OC1CC=O       7.34964    1.321730    1.230980   3.1647   58.59 -0.2510 -0.0259  0.2251   957.0895  0.122543 -345.644179 -345.636418 -345.635474 -345.677030  26.425 -1430.078578 -1438.539910 -1446.838089 -1332.807153
2324      gdb_2325                     CN1CC1CC=O       4.96427    1.737170    1.433380   2.3417   61.64 -0.2324 -0.0248  0.2076   854.0564  0.134820 -325.748400 -325.740616 -325.739672 -325.781130  27.013 -1483.207255 -1492.542707 -1501.433882 -1379.122337
2325      gdb_2326                     OC1CC1CC=O       5.88358    1.429510    1.341080   3.1950   57.96 -0.2436 -0.0163  0.2274   900.9011  0.123081 -345.640072 -345.632412 -345.631468 -345.672881  26.687 -1427.501399 -1436.026109 -1444.324288 -1330.203618
2326      gdb_2327                     OC1CC1NC=O       6.51154    1.589730    1.384580   4.3587   55.96 -0.2369  0.0338  0.2706   843.1740  0.113016 -361.713179 -361.705940 -361.704996 -361.744995  25.736 -1324.772528 -1332.672239 -1340.377422 -1233.229005
2327      gdb_2328                     OC1CC1OC=N       5.55339    1.791100    1.509640   2.6952   55.88 -0.2443  0.0132  0.2575   802.3670  0.112139 -361.678341 -361.671016 -361.670071 -361.710355  25.766 -1302.911369 -1310.757114 -1318.461670 -1211.492093
2328      gdb_2329                     OC1CC1OC=O       5.47302    1.856170    1.540370   3.5919   51.05 -0.2591  0.0002  0.2593   768.7283  0.099784 -381.580675 -381.573465 -381.572521 -381.612402  24.924 -1253.896014 -1260.925370 -1268.037557 -1169.034207
2329      gdb_2330                      CC1CC1CCO       5.76714    1.243820    1.122540   1.3012   67.96 -0.2608  0.0816  0.3424  1089.0458  0.170792 -310.903589 -310.895083 -310.894138 -310.936654  30.460 -1728.851301 -1740.399977 -1751.069512 -1605.228263
2330      gdb_2331                      CC1CN1CCO       5.83913    1.535650    1.347760   1.9839   64.60 -0.2281  0.0871  0.3152   932.8083  0.159357 -326.940002 -326.931886 -326.930942 -326.972857  29.170 -1603.096615 -1614.000839 -1624.078006 -1485.719174
2331      gdb_2332                      CC1NC1CCO       6.07693    1.252630    1.140170   1.9442   64.73 -0.2433  0.0771  0.3205  1062.7557  0.159507 -326.947461 -326.939074 -326.938129 -326.980538  29.614 -1607.777204 -1618.511373 -1628.587913 -1490.539070
2332      gdb_2333                      CC1OC1CCO       6.25042    1.270100    1.166270   0.8420   61.09 -0.2601  0.0787  0.3388  1033.5414  0.146736 -346.831382 -346.823115 -346.822171 -346.864342  28.844 -1547.207526 -1557.128443 -1566.612614 -1436.633537
2333      gdb_2334                      CCCC1CC1C       5.59747    1.233110    1.114990   0.0937   75.23 -0.2615  0.0923  0.3538  1151.2167  0.194161 -274.983383 -274.974653 -274.973709 -275.016651  31.740 -1915.255987 -1928.441834 -1940.297989 -1778.645395
2334      gdb_2335                      CCCC1CC1O       5.73672    1.274500    1.152470   1.3350   68.03 -0.2516  0.0821  0.3337  1082.3199  0.170647 -310.906004 -310.897632 -310.896688 -310.938859  30.426 -1730.366735 -1741.999497 -1752.669660 -1606.611920
2335      gdb_2336                      CCCC1CN1C       5.22346    1.396390    1.229880   1.2192   71.85 -0.2198  0.0846  0.3043  1048.1442  0.182492 -291.014750 -291.006271 -291.005326 -291.047664  30.688 -1786.334890 -1798.789061 -1810.051593 -1655.879534
2336      gdb_2337                      CCCC1OC1C       6.06681    1.257300    1.156450   1.6906   68.37 -0.2566  0.0946  0.3511  1096.1610  0.170159 -310.911406 -310.902926 -310.901982 -310.944548  30.111 -1733.756539 -1745.321530 -1755.991693 -1610.181819
2337      gdb_2338                      CCCN1CC1C       5.83041    1.307860    1.172740   1.1213   72.20 -0.2195  0.0912  0.3107  1090.8615  0.182356 -291.017966 -291.009420 -291.008476 -291.050972  30.791 -1788.352959 -1800.765087 -1812.028246 -1657.955334
2338      gdb_2339                      CCOC1CC1C       5.37569    1.467690    1.289260   0.9115   68.75 -0.2400  0.0930  0.3331  1007.1546  0.170037 -310.902708 -310.894273 -310.893329 -310.935642  30.171 -1728.298465 -1739.891694 -1750.561857 -1604.593224
2339      gdb_2340                      CCOC1CC1O       5.26614    1.626640    1.408440   1.7566   61.15 -0.2277  0.0739  0.3016   906.1539  0.146713 -346.823312 -346.815373 -346.814428 -346.855689  28.659 -1542.143528 -1552.270268 -1561.753812 -1431.203702
2340      gdb_2341                      CN1CC1CCO       5.38372    1.405480    1.238580   0.8187   64.67 -0.2226  0.0765  0.2991   989.5541  0.159134 -326.934805 -326.926564 -326.925620 -326.967473  29.392 -1599.835451 -1610.661236 -1620.738403 -1482.340665
2341      gdb_2342                      COCC1CC1C       5.96095    1.315860    1.187910   1.0291   68.88 -0.2480  0.0899  0.3379  1062.8097  0.170466 -310.895432 -310.886982 -310.886038 -310.928450  29.904 -1723.732710 -1735.316526 -1745.986689 -1600.080179
2342      gdb_2343                      COCC1CC1O       6.10425    1.365970    1.233240   1.1033   61.59 -0.2444  0.0793  0.3236   993.3082  0.146899 -346.818246 -346.810113 -346.809169 -346.850984  28.620 -1538.964567 -1548.969571 -1558.453742 -1428.251272
2343      gdb_2344                      COCC1CN1C       5.37946    1.565370    1.348830   2.1194   65.49 -0.2241  0.0811  0.3053   944.1635  0.158583 -326.927446 -326.919156 -326.918212 -326.960364  28.914 -1595.217612 -1606.012649 -1616.089816 -1477.879704
2344      gdb_2345                      COCC1NC1C       6.40034    1.302550    1.181550   1.4088   65.55 -0.2448  0.0801  0.3250  1051.1728  0.159133 -326.938562 -326.930243 -326.929299 -326.971516  29.072 -1602.193002 -1612.969841 -1623.047008 -1484.877684
2345      gdb_2346                      COCC1OC1C       6.64859    1.310160    1.194430   2.5403   61.84 -0.2544  0.0852  0.3396  1029.5695  0.146178 -346.821470 -346.813216 -346.812271 -346.854434  28.388 -1540.987656 -1550.916731 -1560.400275 -1430.416178
2346      gdb_2347                      OCCC1CC1O       5.93201    1.284210    1.159510   2.4056   60.78 -0.2536  0.0806  0.3342  1021.6565  0.147245 -346.825923 -346.817770 -346.816826 -346.858577  29.156 -1543.781954 -1553.774407 -1563.258578 -1433.015948
2347      gdb_2348                   CC(=O)C1CCC1       5.28659    1.822200    1.576190   2.6350   64.78 -0.2389 -0.0093  0.2295   836.4733  0.147702 -309.732528 -309.724906 -309.723961 -309.765172  27.004 -1621.851604 -1632.177892 -1641.661435 -1511.335346
2348      gdb_2349                   CC(=O)C1CCO1       4.96046    2.134790    1.643740   1.6335   57.03 -0.2348 -0.0169  0.2179   762.8976  0.123500 -345.652182 -345.644682 -345.643738 -345.685298  25.441 -1435.100533 -1443.725644 -1452.023823 -1337.995398
2349      gdb_2350                   CC(=O)C1COC1       5.34313    1.921130    1.632370   3.3177   57.18 -0.2512 -0.0209  0.2302   779.1238  0.123857 -345.648463 -345.641029 -345.640085 -345.681076  25.180 -1432.766827 -1441.433354 -1449.731533 -1335.346055
2350      gdb_2351                   CC(=O)N1CCC1       5.32306    2.048600    1.537270   3.9351   62.50 -0.2323  0.0351  0.2674   803.7558  0.136464 -325.797397 -325.789614 -325.788670 -325.830741  26.077 -1513.953314 -1523.289393 -1532.180568 -1410.253686
2351      gdb_2352                 C1CC(C1)C(=O)N       5.66944    1.739160    1.682320   3.4019   61.32 -0.2421  0.0292  0.2713   802.9662  0.137487 -325.804528 -325.796982 -325.796038 -325.837212  26.655 -1518.428080 -1527.912879 -1536.804054 -1414.314297
2352      gdb_2353                   NC(=O)C1CCO1       5.26268    2.147320    1.731140   2.7872   53.24 -0.2354  0.0295  0.2649   720.9691  0.114083 -361.727678 -361.720703 -361.719759 -361.759301  24.596 -1333.870781 -1341.936154 -1349.641337 -1242.206149
2353      gdb_2354                 C1C(CO1)C(=O)N       5.93220    1.791520    1.716550   4.5659   53.78 -0.2458  0.0172  0.2630   753.0696  0.113726 -361.720579 -361.713254 -361.712309 -361.753364  24.832 -1329.416095 -1337.261840 -1344.966395 -1238.480628
2354      gdb_2355                 C1CN(C1)C(=O)N       5.55519    2.109780    1.596910   3.6859   58.21 -0.2335  0.0560  0.2894   762.1230  0.126756 -341.859618 -341.852585 -341.851641 -341.890833  25.235 -1404.393380 -1413.310910 -1421.609089 -1305.735160
2355      gdb_2356           [O-]C(=O)C1CC[NH2+]1       5.58176    2.012290    1.700910   5.1729   53.37 -0.2485  0.0153  0.2639   733.1021  0.115284 -361.727711 -361.721315 -361.720371 -361.758479  23.010 -1333.891489 -1342.320190 -1350.025373 -1241.690336
2356      gdb_2357           [O-]C(=O)C1C[NH2+]C1       5.34620    2.118000    1.960360   5.5228   53.35 -0.2563  0.0182  0.2745   684.6153  0.115736 -361.722327 -361.716201 -361.715257 -361.752426  22.655 -1330.512980 -1339.111109 -1346.816292 -1237.892024
2357      gdb_2358                    CC(C)C1CCC1       4.61986    1.783740    1.389990   0.0088   74.52 -0.2829  0.0856  0.3685   946.9227  0.194943 -274.985880 -274.977749 -274.976805 -275.017903  30.648 -1916.822877 -1930.384601 -1942.240756 -1779.431036
2358      gdb_2359                    CC(C)C1CCO1       4.57634    1.912810    1.745470   1.5783   66.96 -0.2407  0.0792  0.3199   830.3351  0.171134 -310.908354 -310.900365 -310.899421 -310.940715  28.908 -1731.841381 -1743.714479 -1754.384642 -1607.776577
2359      gdb_2360                    CC(C)C1COC1       4.75727    1.814250    1.420100   1.9323   66.86 -0.2416  0.0710  0.3126   896.9405  0.171008 -310.904086 -310.896046 -310.895102 -310.936527  28.895 -1729.163173 -1741.004268 -1751.674431 -1605.148569
2360      gdb_2361                    CC(O)C1CCC1       4.86109    1.803250    1.413260   1.3258   67.63 -0.2609  0.0762  0.3371   899.7362  0.171308 -310.910909 -310.902980 -310.902035 -310.942851  29.499 -1733.444667 -1745.355415 -1756.024951 -1609.116936
2361      gdb_2362                    CC(O)C1CCO1       4.91263    1.957520    1.828550   1.5499   59.99 -0.2519  0.0719  0.3238   775.8326  0.148110 -346.838279 -346.830803 -346.829859 -346.869919  27.265 -1551.535455 -1561.952732 -1571.436903 -1440.133155
2362      gdb_2363                    CC(O)C1COC1       4.92833    1.870360    1.474700   2.5319   60.01 -0.2417  0.0647  0.3064   840.2379  0.147529 -346.829131 -346.821340 -346.820396 -346.861508  27.652 -1545.795003 -1556.014615 -1565.498786 -1434.855177
2363      gdb_2364                    CC(C)C1CC1C       3.86368    1.856170    1.462540   0.1150   74.63 -0.2631  0.0867  0.3498   940.6991  0.193625 -274.984614 -274.975884 -274.974940 -275.017256  32.440 -1916.028450 -1929.214297 -1941.070452 -1779.025038
2364      gdb_2365                    CC(C)C1CC1O       3.95916    1.947300    1.521280   1.3865   67.58 -0.2526  0.0793  0.3319   878.7042  0.170177 -310.907810 -310.899443 -310.898498 -310.940099  31.093 -1731.500016 -1743.135916 -1753.805451 -1607.390031
2365      gdb_2366                    CC(C)C1CN1C       4.04273    1.927150    1.510120   1.2522   71.47 -0.2198  0.0839  0.3037   900.0564  0.182019 -291.015785 -291.007291 -291.006347 -291.048101  31.368 -1786.984362 -1799.429121 -1810.692280 -1656.153756
2366      gdb_2367                    CC(C)C1OC1C       4.10259    1.833660    1.498050   1.7580   67.63 -0.2563  0.0865  0.3428   905.0786  0.169584 -310.912792 -310.904256 -310.903312 -310.945500  30.848 -1734.626266 -1746.156117 -1756.826280 -1610.779207
2367      gdb_2368                    CC(C)N1CC1C       3.96968    2.010680    1.557660   1.1577   71.81 -0.2199  0.0852  0.3051   884.8360  0.181779 -291.021228 -291.012742 -291.011798 -291.053457  31.530 -1790.399894 -1802.849672 -1814.112831 -1659.514694
2368      gdb_2369                    CC(O)C1CC1C       4.02098    1.925460    1.488610   1.4171   67.57 -0.2554  0.0773  0.3327   889.0313  0.170086 -310.909942 -310.901388 -310.900444 -310.942581  31.284 -1732.837866 -1744.356421 -1755.026584 -1608.947509
2369      gdb_2370                    CC(O)C1CC1O       4.34336    1.892250    1.596330   2.7316   60.20 -0.2538  0.0726  0.3263   819.3809  0.146991 -346.829378 -346.821353 -346.820409 -346.861558  29.739 -1545.949998 -1556.022772 -1565.506943 -1434.886552
2370      gdb_2371                    CC(O)C1CN1C       4.21618    1.999090    1.542600   1.3809   64.50 -0.2248  0.0729  0.2977   848.0778  0.158422 -326.941251 -326.932945 -326.932001 -326.973478  30.215 -1603.880374 -1614.665371 -1624.742538 -1486.108857
2371      gdb_2372                    CC(O)C1NC1C       4.15323    1.878650    1.495540   2.2061   64.28 -0.2434  0.0730  0.3164   877.0549  0.158722 -326.952955 -326.944489 -326.943545 -326.985786  30.473 -1611.224739 -1621.909335 -1631.986502 -1493.832238
2372      gdb_2373                    CC(O)C1OC1C       4.26655    1.837830    1.520250   1.0408   60.63 -0.2563  0.0709  0.3272   862.2825  0.145911 -346.836177 -346.827815 -346.826871 -346.868970  29.728 -1550.216431 -1560.077735 -1569.561906 -1439.537649
2373      gdb_2374                   CC(=O)C1CC1O       4.71503    2.072310    1.765690   3.2276   58.70 -0.2418 -0.0222  0.2196   754.2813  0.123643 -345.663783 -345.656536 -345.655591 -345.695086  26.572 -1442.380265 -1451.164136 -1459.461687 -1344.137456
2374      gdb_2375                   CC1CC1C(C)=O       4.36265    1.927670    1.742730   2.5973   65.59 -0.2399 -0.0096  0.2303   815.6819  0.146894 -309.736982 -309.729082 -309.728138 -309.769021  28.531 -1624.646529 -1634.798369 -1644.282540 -1513.750628
2375      gdb_2376                   CC1CC1C(N)=O       4.43512    1.982020    1.786380   3.3467   61.84 -0.2437  0.0297  0.2734   778.3064  0.136667 -325.807685 -325.799975 -325.799031 -325.839340  28.182 -1520.409126 -1529.791013 -1538.682188 -1415.649636
2376      gdb_2377                   CC1CN1C(C)=O       4.31870    2.246580    1.701660   3.2110   62.11 -0.2409  0.0147  0.2556   774.9858  0.135121 -325.785959 -325.778053 -325.777109 -325.818180  27.646 -1506.775866 -1516.034761 -1524.925936 -1402.371546
2377      gdb_2378                   CC1CN1C(N)=O       4.39168    2.356130    1.761330   3.2097   58.11 -0.2434  0.0445  0.2879   733.8474  0.125231 -341.851538 -341.844167 -341.843223 -341.882845  26.881 -1399.323107 -1408.028540 -1416.326719 -1300.722618
2378      gdb_2379                   CC1NC1C(C)=O       4.52408    1.927780    1.722690   3.8353   62.24 -0.2386 -0.0158  0.2228   803.2693  0.135276 -325.773014 -325.765199 -325.764255 -325.805121  27.773 -1498.652762 -1507.968760 -1516.859935 -1394.176906
2379      gdb_2380                   CC1NC1C(N)=O       4.64985    1.986390    1.740530   4.6502   58.57 -0.2408  0.0232  0.2640   768.5790  0.124823 -341.843824 -341.835988 -341.835044 -341.876168  27.554 -1394.482503 -1402.896143 -1411.194322 -1296.532740
2380      gdb_2381                   CC1OC1C(C)=O       4.60584    1.939090    1.762640   3.3936   58.40 -0.2495 -0.0278  0.2217   781.7380  0.122360 -345.655509 -345.647763 -345.646819 -345.687575  27.050 -1437.188255 -1445.658999 -1453.957178 -1339.424236
2381      gdb_2382                   CC1OC1C(N)=O       4.43095    1.973610    1.941560   2.5222   53.93 -0.2483  0.0147  0.2630   728.9768  0.112699 -361.731511 -361.724219 -361.723275 -361.762752  26.351 -1336.276023 -1344.142476 -1351.847659 -1244.371682
2382      gdb_2383                   CN1CC1C(C)=O       4.64026    1.980940    1.779560   1.6425   62.84 -0.2272 -0.0240  0.2032   782.9893  0.135081 -325.764669 -325.756937 -325.755993 -325.796524  27.559 -1493.416199 -1502.784281 -1511.675456 -1388.782211
2383      gdb_2384                   CN1CC1C(N)=O       4.68142    2.039100    1.845100   2.7156   58.92 -0.2241  0.0152  0.2393   743.3879  0.124759 -341.836362 -341.828722 -341.827778 -341.868030  27.277 -1389.800031 -1398.336663 -1406.634842 -1291.426072
2384      gdb_2385                   NC(=O)C1CC1O       4.80871    2.146960    1.797440   4.4140   54.82 -0.2359  0.0182  0.2541   717.4239  0.113348 -361.735290 -361.728149 -361.727204 -361.766418  26.216 -1338.647379 -1346.608586 -1354.313142 -1246.672130
2385      gdb_2386           [NH3+]C1CC1C([O-])=O       4.74856    2.175470    1.741510   6.4106   54.14 -0.2475  0.0259  0.2734   721.2983  0.114969 -361.734668 -361.728151 -361.727206 -361.765081  24.430 -1338.257069 -1346.609841 -1354.314397 -1245.833151
2386      gdb_2387                  C1CC2(C1)CCC2       5.42719    1.998040    1.975570   0.0187   70.96 -0.2684  0.0879  0.3563   768.2713  0.173033 -273.764642 -273.757898 -273.756954 -273.795180  26.382 -1778.336661 -1790.991635 -1801.661798 -1653.383931
2387      gdb_2388                  C1CC2(C1)CCO2       5.78317    2.055650    2.046010   1.5494   63.79 -0.2371  0.0764  0.3135   724.3638  0.149237 -309.693085 -309.686517 -309.685573 -309.723837  24.746 -1597.100766 -1608.088449 -1617.572620 -1485.397262
2388      gdb_2389                  C1CC2(C1)COC2       5.83701    1.957840    1.957580   1.9344   63.50 -0.2419  0.0687  0.3106   738.4633  0.149202 -309.683200 -309.676561 -309.675617 -309.714215  24.578 -1590.897840 -1601.840969 -1611.325140 -1479.359370
2389      gdb_2390                    C1COC12COC2       6.22101    2.037520    2.028850   2.4446   56.47 -0.2489  0.0618  0.3107   692.6136  0.125312 -345.609230 -345.602813 -345.601868 -345.640070  23.020 -1408.147766 -1417.452470 -1425.750021 -1309.614421
2390      gdb_2391                  C1C2(CO1)COC2       6.30271    1.937410    1.937410   0.0004   56.27 -0.2539  0.0525  0.3064   705.9461  0.125547 -345.600825 -345.594416 -345.593472 -345.631769  22.707 -1402.873553 -1412.183277 -1420.481456 -1304.405468
2391      gdb_2392                    CC1CC11CCC1       5.09640    1.934060    1.737130   0.0893   71.73 -0.2524  0.0941  0.3465   822.4452  0.171771 -273.764207 -273.756793 -273.755849 -273.795566  28.096 -1778.063694 -1790.298237 -1800.968400 -1653.626150
2392      gdb_2393                    CC1CC11CCO1       5.19369    2.035590    1.816980   1.6209   64.52 -0.2205  0.0816  0.3021   771.1722  0.147904 -309.686061 -309.678913 -309.677969 -309.717168  26.513 -1592.693143 -1603.316870 -1612.801041 -1481.212404
2393      gdb_2394                    CC1CC11COC1       5.15570    1.980310    1.761710   1.9371   64.33 -0.2394  0.0717  0.3111   779.4214  0.148148 -309.681554 -309.674444 -309.673500 -309.712606  26.220 -1589.864960 -1600.512533 -1609.996704 -1478.349708
2394      gdb_2395                    CC1NC11COC1       5.48104    1.967490    1.761460   1.9956   60.93 -0.2420  0.0611  0.3031   763.5419  0.136687 -325.726182 -325.719199 -325.718255 -325.757142  25.476 -1469.265260 -1479.103346 -1487.994521 -1364.069652
2395      gdb_2396                    CC1OC11CCC1       5.22278    2.015770    1.791330   1.7780   64.50 -0.2541  0.0794  0.3335   777.8389  0.147746 -309.696507 -309.689415 -309.688471 -309.727433  26.578 -1599.248102 -1609.906970 -1619.391141 -1487.653784
2396      gdb_2397                    CC1OC11COC1       5.74999    1.976680    1.766730   1.9948   57.22 -0.2527  0.0694  0.3221   747.3751  0.123915 -345.611239 -345.604364 -345.603420 -345.642095  24.782 -1409.408432 -1418.425736 -1426.723915 -1310.885126
2397      gdb_2398                    CN1CC12COC2       5.37196    2.076920    1.853590   1.8567   61.19 -0.2353  0.0687  0.3040   737.8818  0.136413 -325.715372 -325.708476 -325.707532 -325.746141  25.259 -1462.481888 -1472.374567 -1481.265742 -1357.166425
2398      gdb_2399                    OC1CC11CCC1       4.82894    2.106410    1.841740   1.2091   64.72 -0.2473  0.0807  0.3280   755.6933  0.148287 -309.686187 -309.679140 -309.678196 -309.717038  26.827 -1592.772209 -1603.459315 -1612.943486 -1481.130828
2399      gdb_2400                    OC1CC11CCO1       5.30360    2.113920    1.867650   1.4581   57.47 -0.2244  0.0673  0.2918   717.7921  0.124295 -345.606939 -345.600104 -345.599160 -345.637704  25.285 -1406.710143 -1415.752548 -1424.050727 -1308.129734
2400      gdb_2401                    OC1CC11COC1       5.28923    2.054750    1.813230   3.0469   57.34 -0.2401  0.0712  0.3113   725.7276  0.124559 -345.602641 -345.595840 -345.594896 -345.633382  24.974 -1404.013109 -1413.076849 -1421.375028 -1305.417640
2401      gdb_2402                   CC1C2CC1C2=O       5.99239    2.136640    1.981220   3.1388   61.45 -0.2386  0.0126  0.2511   696.0142  0.125693 -308.484017 -308.477824 -308.476880 -308.513806  23.780 -1466.251335 -1475.697228 -1483.995407 -1367.314501
2402      gdb_2403                   CC1C2NC1C2=O       6.59275    2.098320    1.985010   1.9433   58.63 -0.2480  0.0020  0.2500   680.6404  0.114119 -324.520219 -324.514129 -324.513185 -324.549910  23.057 -1340.364244 -1348.985590 -1356.690773 -1247.743288
2403      gdb_2404                   CC1C2OC1C2=O       6.74336    2.111830    1.992600   2.9290   54.56 -0.2583 -0.0126  0.2457   666.8934  0.100798 -344.392695 -344.386610 -344.385666 -344.422425  22.702 -1272.612725 -1280.348656 -1287.460843 -1186.753806
2404      gdb_2405                   CN1C2CC1C2=O       3.68228    3.423320    2.277250   1.9429   58.91 -0.2481  0.0028  0.2509   618.7961  0.113338 -324.514429 -324.508287 -324.507343 -324.544176  23.203 -1336.730967 -1345.319683 -1353.024866 -1244.145152
2405      gdb_2406                   OC1C2CC1C2=O       6.40173    2.174790    2.044460   2.8713   54.00 -0.2409  0.0032  0.2441   643.0870  0.102194 -344.409533 -344.403693 -344.402749 -344.438937  22.467 -1283.178721 -1291.068392 -1298.180579 -1197.115235
2406      gdb_2407                   OC1C2NC1C2=O       6.86137    2.154240    2.040230   1.4526   51.04 -0.2490 -0.0145  0.2345   628.2319  0.090997 -360.446475 -360.440915 -360.439971 -360.475677  21.340 -1157.755988 -1164.932180 -1171.451371 -1077.943118
2407      gdb_2408                   OC1C2OC1C2=O       6.98835    2.167740    2.045420   1.4264   47.13 -0.2598 -0.0317  0.2281   615.7009  0.077569 -380.316551 -380.310966 -380.310022 -380.345831  21.045 -1088.498447 -1094.770399 -1100.696594 -1015.472087
2408      gdb_2409                    CC1C2CC1C2C       4.60166    2.250130    1.878510   0.1410   72.04 -0.2861  0.1060  0.3921   779.3598  0.172606 -273.735711 -273.728760 -273.727816 -273.766102  27.355 -1760.182198 -1772.707277 -1783.377440 -1635.137224
2409      gdb_2410                    CC1C2CC1C2O       4.71494    2.309890    1.922590   1.5909   64.27 -0.2511  0.0733  0.3244   727.7872  0.148931 -309.663477 -309.656789 -309.655844 -309.693614  26.211 -1578.521480 -1589.433861 -1598.917405 -1466.432057
2410      gdb_2411                    CC1C2OC1C2C       4.97086    2.247500    1.897920   1.9430   64.56 -0.2343  0.0892  0.3235   745.8129  0.147868 -309.651827 -309.645002 -309.644058 -309.682118  26.299 -1571.211000 -1582.037413 -1591.521584 -1459.218214
2411      gdb_2412                    CC1C2OC1C2O       5.02232    2.348590    1.964360   1.7702   57.27 -0.2388  0.0633  0.3021   690.9659  0.124389 -345.578846 -345.572337 -345.571393 -345.608816  24.990 -1389.081533 -1398.328505 -1406.626684 -1290.002254
2412      gdb_2413                    CN1C2CC1C2O       3.61281    3.269090    2.162270   2.0425   61.78 -0.1989  0.0725  0.2713   658.8006  0.136550 -325.684055 -325.677377 -325.676433 -325.714204  25.697 -1442.830189 -1452.859665 -1461.750840 -1337.125670
2413      gdb_2414                    OC1C2CC1C2O       4.91313    2.400840    2.009860   2.1728   57.06 -0.2502  0.0761  0.3263   670.7171  0.125628 -345.591597 -345.585249 -345.584305 -345.621344  24.863 -1397.082900 -1406.430902 -1414.729081 -1297.863687
2414      gdb_2415                    OC1C2NC1C2O       5.10426    2.405260    2.016870   3.1725   53.66 -0.2506  0.0629  0.3135   652.7021  0.114538 -361.630982 -361.625006 -361.624062 -361.660456  23.537 -1273.193171 -1281.885425 -1289.590608 -1180.180022
2415      gdb_2416                    OC1C2OC1C2O       5.25565    2.404760    2.021730   2.3367   49.73 -0.2539  0.0494  0.3034   639.0396  0.101437 -381.506605 -381.500640 -381.499696 -381.536099  23.166 -1207.416422 -1215.227027 -1222.339214 -1121.153388
2416      gdb_2417                  CC12CC3C1CC23       4.14045    3.344420    2.437200   0.2121   68.53 -0.2800  0.1060  0.3860   633.3115  0.149302 -272.514099 -272.508173 -272.507229 -272.543288  24.129 -1621.461293 -1632.852464 -1642.336635 -1509.033016
2417      gdb_2418                  CC12CC3C1CN23       4.26091    3.472440    2.534790   1.6698   64.89 -0.2257  0.1011  0.3268   605.8342  0.137479 -288.547509 -288.541648 -288.540704 -288.576664  23.471 -1493.822198 -1504.364976 -1513.256151 -1387.749959
2418      gdb_2419                  CC12CC3C1OC23       4.26017    3.427260    2.450800   1.8455   60.63 -0.2297  0.0821  0.3118   600.4690  0.124987 -308.427345 -308.421584 -308.420640 -308.456472  22.935 -1430.689145 -1440.406121 -1448.704300 -1331.336900
2419      gdb_2420                  CC12CN3C1CC23       4.32599    3.328940    2.459380   1.9572   64.67 -0.2267  0.0926  0.3193   615.8041  0.137530 -288.545722 -288.539859 -288.538915 -288.574909  23.450 -1492.700839 -1503.242363 -1512.133538 -1386.648680
2420      gdb_2421                  CC12NC3C1NC23       4.36498    3.399080    2.492000   1.2949   60.96 -0.2222  0.0692  0.2914   594.1535  0.126476 -304.583737 -304.578036 -304.577091 -304.612815  22.736 -1367.951422 -1377.705422 -1386.002974 -1268.208239
2421      gdb_2422                  CC12NC3C1OC23       4.44562    3.392050    2.484280   1.4736   56.94 -0.2351  0.0602  0.2954   581.4334  0.113398 -324.460752 -324.455096 -324.454152 -324.489828  22.282 -1303.048166 -1311.941851 -1319.647034 -1210.041292
2422      gdb_2423                  CC12OC3C1CC23       4.46072    3.311140    2.508140   1.7406   60.59 -0.2274  0.0884  0.3158   596.9693  0.124878 -308.430606 -308.424815 -308.423870 -308.459767  23.030 -1432.735451 -1442.433603 -1450.731155 -1333.404542
2423      gdb_2424                  CC12OC3C1NC23       4.52509    3.368890    2.519270   1.0460   57.02 -0.2359  0.0623  0.2982   578.7199  0.113308 -324.462733 -324.457057 -324.456113 -324.491824  22.346 -1304.291262 -1313.172397 -1320.877580 -1211.293800
2424      gdb_2425                  CC12OC3C1OC23       4.61927    3.354520    2.509470   0.5216   53.15 -0.2436  0.0546  0.2982   566.3192  0.100203 -344.338878 -344.333257 -344.332312 -344.367958  21.871 -1238.842073 -1246.869168 -1253.980728 -1152.575273
2425      gdb_2426                  OC12CC3C1CC23       4.22570    3.478680    2.519030   1.3274   60.97 -0.2545  0.0802  0.3347   587.7217  0.125875 -308.440890 -308.435265 -308.434320 -308.469810  22.903 -1439.188754 -1448.991072 -1457.288624 -1339.706615
2426      gdb_2427                  OC12CC3C1OC23       4.41641    3.491430    2.515300   2.8067   53.18 -0.2301  0.0700  0.3000   557.7994  0.101368 -344.350927 -344.345433 -344.344489 -344.379834  21.765 -1246.402929 -1254.509718 -1261.621905 -1160.027570
2427      gdb_2428                  OC12CN3C1CC23       4.40278    3.470610    2.543250   1.7406   57.49 -0.2440  0.0724  0.3163   569.9675  0.114109 -324.474954 -324.469400 -324.468456 -324.503856  22.175 -1311.960049 -1320.917740 -1328.622923 -1218.843989
2428      gdb_2429                  CC12CC3CC1C23       5.23866    2.737320    2.359370   0.2939   67.57 -0.2384  0.1023  0.3407   648.6045  0.149749 -272.537685 -272.531719 -272.530775 -272.566905  24.285 -1636.261720 -1647.627791 -1657.111962 -1523.852896
2429      gdb_2430                  CC12CC3CC1N23       5.45213    2.823770    2.402740   1.6544   63.69 -0.2367  0.0929  0.3297   625.3227  0.138325 -288.590006 -288.584129 -288.583185 -288.619206  23.365 -1520.489448 -1531.022186 -1539.913361 -1414.445447
2430      gdb_2431                  CC12CC3CN1C23       5.32142    2.850640    2.440730   1.6011   63.90 -0.2317  0.0969  0.3286   622.1287  0.138081 -288.578155 -288.572298 -288.571354 -288.607328  23.414 -1513.052838 -1523.598127 -1532.489302 -1406.991895
2431      gdb_2432                  CC12CC3OC1C23       5.48083    2.781070    2.421810   1.8699   59.89 -0.2245  0.0819  0.3064   610.8271  0.125444 -308.450468 -308.444698 -308.443754 -308.479605  22.938 -1445.199035 -1454.910364 -1463.208543 -1345.853065
2432      gdb_2433                  CC12CN3CC1C23       5.50195    2.776820    2.398510   1.8309   63.72 -0.2193  0.0852  0.3045   626.1898  0.138143 -288.564752 -288.558908 -288.557964 -288.593906  23.403 -1504.642335 -1515.195782 -1524.086957 -1398.569469
2433      gdb_2434                  CC12OC3CC1C23       5.49442    2.858470    2.488460   1.6431   60.11 -0.2252  0.0905  0.3157   604.1409  0.125438 -308.454820 -308.449050 -308.448106 -308.483947  22.953 -1447.929954 -1457.641284 -1465.939463 -1348.577709
2434      gdb_2435                  OC12CC3CC1C23       5.33869    2.822850    2.424130   1.1259   59.95 -0.2393  0.0812  0.3205   601.6966  0.126184 -308.459279 -308.453652 -308.452708 -308.488160  23.100 -1450.728017 -1460.529080 -1468.827259 -1351.221405
2435      gdb_2436                  OC12CC3OC1C23       5.59150    2.870530    2.487990   0.8225   52.28 -0.2200  0.0698  0.2898   564.1492  0.101879 -344.371144 -344.365730 -344.364786 -344.399915  21.728 -1259.089278 -1267.246268 -1274.358455 -1172.628578
2436      gdb_2437                  OC12CN3CC1C23       5.58980    2.870950    2.467610   2.2337   56.31 -0.2192  0.0704  0.2896   579.2226  0.114563 -324.485629 -324.480142 -324.479197 -324.514423  22.186 -1318.658708 -1327.658442 -1335.362997 -1225.474876
2437      gdb_2438                   C1C2CC1C=CC2       4.08870    3.384990    2.627060   0.2213   67.81 -0.2297  0.0237  0.2535   610.8931  0.151987 -272.580839 -272.575444 -272.574500 -272.609505  22.802 -1663.341244 -1675.065622 -1684.549793 -1550.584779
2438      gdb_2439                   C1C2CC1N=CO2       4.41983    3.682480    2.901870   1.9921   56.02 -0.2483  0.0166  0.2649   537.4677  0.116975 -324.568597 -324.563663 -324.562719 -324.596956  20.087 -1370.721874 -1380.068621 -1387.773804 -1277.265077
2439      gdb_2440                   C1C2CC=CC1O2       4.28774    3.508440    2.722220   1.6920   60.22 -0.2333  0.0066  0.2399   571.8519  0.127757 -308.500974 -308.495760 -308.494815 -308.529551  21.462 -1476.892005 -1486.952229 -1495.249781 -1377.194630
2440      gdb_2441                    C1C2CC1CCC2       3.77076    3.174610    2.476270   0.0753   69.67 -0.2736  0.0815  0.3551   661.0410  0.175932 -273.787799 -273.781987 -273.781043 -273.816951  24.312 -1792.867887 -1806.107699 -1816.777862 -1667.045429
2441      gdb_2442                    C1C2CC1COC2       4.03796    3.274500    2.615820   1.3591   63.12 -0.2449  0.0834  0.3284   612.2504  0.151704 -309.705971 -309.700363 -309.699418 -309.735032  22.743 -1605.186847 -1616.776938 -1626.260482 -1492.422225
2442      gdb_2443                    C1C2CC1OCC2       3.95648    3.331710    2.615300   1.4180   62.84 -0.2343  0.0847  0.3190   613.3067  0.151737 -309.704732 -309.699163 -309.698219 -309.733687  22.921 -1604.409364 -1616.023928 -1625.508099 -1491.578225
2443      gdb_2444                    C1C2CC1OCO2       4.17977    3.499040    2.780710   1.6033   55.75 -0.2430  0.0906  0.3336   565.4118  0.127826 -345.625747 -345.620500 -345.619556 -345.654418  21.358 -1418.512332 -1428.551221 -1436.849400 -1318.617920
2444      gdb_2445                    C1C2CCCC1O2       3.94208    3.312370    2.565770   1.6059   62.20 -0.2356  0.0773  0.3130   620.0666  0.151884 -309.712115 -309.706440 -309.705496 -309.741317  22.916 -1609.042263 -1620.590311 -1630.074482 -1496.366119
2445      gdb_2446                    C1C2CN1CCO2       4.08131    3.477820    2.691040   0.3056   59.38 -0.2102  0.0806  0.2907   586.1368  0.140044 -325.729800 -325.724353 -325.723408 -325.758693  22.049 -1471.535588 -1482.337528 -1491.228075 -1365.042918
2446      gdb_2447                    C1C2COCC1O2       4.21049    3.410490    2.730500   1.2476   55.89 -0.2339  0.0936  0.3276   570.7528  0.127717 -345.629842 -345.624505 -345.623560 -345.658674  21.282 -1421.081982 -1431.064395 -1439.361946 -1321.288598
2447      gdb_2448                   N=C1CC2CC2O1       5.97452    2.527660    2.074830   2.9826   57.78 -0.2483  0.0256  0.2740   637.9989  0.115352 -324.581067 -324.575415 -324.574471 -324.610507  21.967 -1378.546912 -1387.443107 -1395.148290 -1285.768451
2448      gdb_2449                   N=C1OC2CC2O1       6.63738    2.649430    2.182990   4.1001   50.79 -0.2498  0.0512  0.3010   590.6214  0.091371 -360.506446 -360.501147 -360.500203 -360.535490  20.290 -1195.388330 -1202.728303 -1209.247494 -1115.476314
2449      gdb_2450                   O=C1CC2CC2C1       5.38713    2.438400    2.012580   2.8244   59.90 -0.2394 -0.0160  0.2233   665.3529  0.126401 -308.540795 -308.534910 -308.533966 -308.570503  22.989 -1501.880041 -1511.519206 -1519.817385 -1402.892378
2450      gdb_2451                   O=C1CC2CC2N1       5.97322    2.452410    2.026850   3.6599   56.92 -0.2373  0.0286  0.2660   643.6915  0.115845 -324.608694 -324.603003 -324.602059 -324.638061  22.266 -1395.883103 -1404.754825 -1412.460008 -1303.058834
2451      gdb_2452                   O=C1CC2CC2O1       6.12345    2.525550    2.071230   4.1716   52.89 -0.2705  0.0094  0.2799   621.8816  0.103223 -344.483775 -344.478315 -344.477370 -344.513008  20.989 -1329.766245 -1337.894369 -1345.005928 -1243.595454
2452      gdb_2453                   O=C1CC2CN2C1       5.65662    2.490340    2.046400   1.9409   56.47 -0.2303 -0.0255  0.2049   640.6005  0.114566 -324.574829 -324.569068 -324.568124 -324.604457  22.109 -1374.632511 -1383.460307 -1391.165490 -1281.972022
2453      gdb_2454                   O=C1CC2NC2C1       5.54162    2.489990    2.029660   3.9632   56.71 -0.2395 -0.0132  0.2263   644.1789  0.114987 -324.583090 -324.577341 -324.576397 -324.612718  22.202 -1379.816362 -1388.651689 -1396.356872 -1287.155873
2454      gdb_2455                   O=C1CC2OC2C1       5.63966    2.524080    2.040490   2.9125   52.91 -0.2490 -0.0218  0.2272   626.3895  0.102120 -344.466563 -344.460884 -344.459940 -344.496210  21.457 -1318.965560 -1326.956259 -1334.068446 -1233.054557
2455      gdb_2456                   O=C1NC2CC2N1       6.26752    2.550390    2.127060   3.9101   53.04 -0.2336  0.0508  0.2843   610.7757  0.104649 -340.664551 -340.658986 -340.658041 -340.693637  21.826 -1282.329702 -1290.391310 -1297.502869 -1195.706477
2456      gdb_2457                   O=C1NC2CC2O1       6.53238    2.600580    2.155730   4.7548   49.47 -0.2547  0.0455  0.3002   592.3067  0.092029 -360.540793 -360.535441 -360.534497 -360.569796  20.538 -1216.941381 -1224.248096 -1230.767287 -1137.003637
2457      gdb_2458                   O=C1OC2CC2O1       6.76626    2.663330    2.197490   4.8999   45.91 -0.2878  0.0351  0.3229   572.5484  0.079525 -380.414967 -380.409899 -380.408954 -380.443814  19.066 -1150.255372 -1156.851747 -1162.777315 -1076.957301
2458      gdb_2459                   CC1=CC2CC2C1       5.90814    2.210760    1.862930   0.2646   69.74 -0.2156  0.0292  0.2447   739.0377  0.149694 -272.589883 -272.583485 -272.582541 -272.619709  25.267 -1669.016435 -1680.111422 -1689.595593 -1556.987881
2459      gdb_2460                   CC1=CC2NC2C1       6.06599    2.242720    1.877170   1.3652   66.24 -0.2221  0.0216  0.2438   718.2698  0.138302 -288.628801 -288.622544 -288.621600 -288.658547  24.451 -1544.833659 -1555.127944 -1564.019119 -1439.132278
2460      gdb_2461                   CC1=CC2OC2C1       6.13454    2.272510    1.894460   2.0403   62.01 -0.2347  0.0075  0.2422   698.6621  0.125485 -308.512758 -308.506586 -308.505642 -308.542478  23.735 -1484.286571 -1493.745641 -1502.043820 -1385.306439
2461      gdb_2462                   CC1=NC2CC2O1       6.54894    2.462070    2.072160   1.1606   57.46 -0.2379  0.0233  0.2611   649.4191  0.114403 -324.582035 -324.576063 -324.575119 -324.611635  22.616 -1379.154340 -1387.849733 -1395.554916 -1286.476281
2462      gdb_2463                   NC1=NC2CC2O1       6.64049    2.551350    2.122220   1.5272   54.01 -0.2181  0.0534  0.2715   615.3852  0.104048 -340.637231 -340.631628 -340.630684 -340.666236  22.139 -1265.186156 -1273.223919 -1280.336106 -1178.512103
2463      gdb_2464                    CC1CC2CC2C1       5.35561    2.117450    1.795150   0.2777   70.15 -0.2578  0.0823  0.3401   781.8658  0.173753 -273.789182 -273.782512 -273.781568 -273.819482  26.538 -1793.735732 -1806.437141 -1817.107304 -1668.633655
2464      gdb_2465                    CC1CC2CC2O1       5.53741    2.288490    1.948510   1.3933   63.51 -0.2331  0.0885  0.3216   718.7505  0.149431 -309.711894 -309.705440 -309.704496 -309.742044  25.134 -1608.903583 -1619.962802 -1629.446973 -1496.822318
2465      gdb_2466                    CC1CC2OC2C1       4.27085    2.601710    2.372080   1.8531   62.67 -0.2547  0.0908  0.3455   667.2061  0.149880 -309.720011 -309.713672 -309.712728 -309.749852  24.818 -1613.997074 -1625.128456 -1634.612627 -1501.721908
2466      gdb_2467                    CC1OC2CC2O1       5.92590    2.434020    2.081650   0.9020   56.60 -0.2445  0.0956  0.3401   663.0222  0.125156 -345.635513 -345.629316 -345.628372 -345.665367  23.679 -1424.640585 -1434.083341 -1442.381520 -1325.488516
2467      gdb_2468                    CN1CC2OC2C1       4.61367    2.679150    2.417870   1.1203   59.68 -0.2046  0.0996  0.3042   637.9871  0.138133 -325.748658 -325.742382 -325.741438 -325.778585  23.878 -1483.369153 -1493.650888 -1502.542063 -1377.525327
2468      gdb_2469                    OC1CC2CC2C1       4.20324    2.601180    2.417530   1.4434   62.94 -0.2569  0.0748  0.3318   658.3646  0.150618 -309.718089 -309.711866 -309.710922 -309.747687  25.050 -1612.791001 -1623.995175 -1633.479346 -1500.363351
2469      gdb_2470                    OC1CC2CN2C1       4.38149    2.646010    2.459400   1.4713   59.46 -0.2212  0.0711  0.2923   634.4419  0.138896 -325.754267 -325.748166 -325.747222 -325.783787  24.159 -1486.888851 -1497.280400 -1506.171575 -1380.789629
2470      gdb_2471                    OC1CC2NC2C1       4.20676    2.743440    2.571290   3.2915   59.45 -0.2441  0.0709  0.3150   623.1732  0.139913 -325.766177 -325.760428 -325.759483 -325.795341  23.537 -1494.362483 -1504.974915 -1513.865462 -1388.039868
2471      gdb_2472                    OC1CC2OC2C1       4.43141    2.676210    2.407830   2.7737   55.96 -0.2452  0.0777  0.3229   625.0765  0.125969 -345.642008 -345.635827 -345.634882 -345.671816  23.717 -1428.716256 -1438.169052 -1446.466603 -1329.535321
2472      gdb_2473                   N=C1OC2CC1C2       5.40636    2.761530    2.538830   3.0411   58.30 -0.2554  0.0314  0.2868   587.3888  0.116396 -324.567893 -324.562755 -324.561810 -324.596590  20.776 -1370.280108 -1379.498843 -1387.203398 -1277.035408
2473      gdb_2474                   O=C1CC2CC1C2       5.02546    2.683090    2.418510   3.0894   60.44 -0.2321 -0.0038  0.2283   614.1857  0.127579 -308.528193 -308.522816 -308.521872 -308.557156  21.718 -1493.972172 -1503.930113 -1512.228292 -1394.517016
2474      gdb_2475                   O=C1CC2CC1O2       5.25318    2.742260    2.469990   2.9155   53.03 -0.2334 -0.0197  0.2137   579.4051  0.103092 -344.442225 -344.436972 -344.436028 -344.471156  20.545 -1303.693246 -1311.951264 -1319.063451 -1217.332947
2475      gdb_2476                   O=C1CN2CC1C2       5.29239    2.733930    2.464160   2.0133   56.61 -0.2197 -0.0129  0.2069   589.8380  0.115987 -324.552260 -324.547035 -324.546091 -324.581099  20.824 -1360.470260 -1369.634401 -1377.339584 -1267.314666
2476      gdb_2477                   O=C1NC2CC1C2       5.32977    2.720370    2.491610   3.7451   56.91 -0.2382  0.0216  0.2598   589.9018  0.116505 -324.585402 -324.580166 -324.579222 -324.614145  21.174 -1381.267163 -1390.424402 -1398.129585 -1288.051329
2477      gdb_2478                   O=C1OC2CC1C2       5.44807    2.778500    2.564330   4.3454   53.06 -0.2634  0.0128  0.2762   569.7038  0.104279 -344.469204 -344.464214 -344.463269 -344.497834  19.793 -1320.622811 -1329.045864 -1336.157424 -1234.073632
2478      gdb_2479                   CC1=CC2CC1C2       5.26211    2.423820    2.251280   0.2766   69.38 -0.2118  0.0258  0.2377   683.3655  0.150181 -272.557350 -272.551311 -272.550367 -272.586818  24.313 -1648.601685 -1659.921947 -1669.406118 -1536.348482
2479      gdb_2480                   CC1=CC2CC1O2       5.53978    2.463700    2.286340   1.9142   61.49 -0.2247  0.0101  0.2348   648.5974  0.125896 -308.473229 -308.467332 -308.466388 -308.502667  23.054 -1459.481768 -1469.113403 -1477.411582 -1360.324678
2480      gdb_2481                    CC1CC2CC1C2       4.65879    2.484040    2.304750   0.0627   70.35 -0.2924  0.0916  0.3840   698.5492  0.174636 -273.780933 -273.774787 -273.773843 -273.810420  25.334 -1788.559410 -1801.589634 -1812.259797 -1662.947168
2481      gdb_2482                    CC1CC2CC1O2       4.88875    2.582980    2.391570   1.6594   62.96 -0.2425  0.0913  0.3338   656.0419  0.150447 -309.702591 -309.696621 -309.695677 -309.731993  24.007 -1603.065867 -1614.428800 -1623.912971 -1490.515225
2482      gdb_2483                    CC1OC2CC1C2       4.93873    2.593540    2.434590   1.5221   63.45 -0.2346  0.0977  0.3323   651.3752  0.150324 -309.701458 -309.695519 -309.694575 -309.730799  24.041 -1602.354899 -1613.737285 -1623.221456 -1489.765979
2483      gdb_2484                    OC1CC2CC1C2       4.74486    2.601190    2.399450   1.2978   63.27 -0.2571  0.0830  0.3401   645.9474  0.151089 -309.706371 -309.700467 -309.699523 -309.735674  24.118 -1605.437851 -1616.842199 -1626.326370 -1492.825086
2484      gdb_2485                    OC1CC2CC1O2       4.97197    2.707480    2.500320   2.0761   55.65 -0.2442  0.0826  0.3268   603.0496  0.127300 -345.629039 -345.623516 -345.622572 -345.658078  22.389 -1420.578092 -1430.443789 -1438.741968 -1320.914603
2485      gdb_2486                CC12CC3C(C1)C23       4.74271    2.921350    2.504640   0.2996   67.22 -0.2419  0.0930  0.3349   632.1206  0.149594 -272.538255 -272.532309 -272.531365 -272.567413  24.402 -1636.619401 -1647.998021 -1657.482192 -1524.171670
2486      gdb_2487                CC12CC3C(C1)N23       4.78778    3.056920    2.592050   1.6386   63.44 -0.2385  0.0875  0.3261   606.2863  0.138149 -288.590804 -288.584943 -288.583999 -288.619955  23.458 -1520.990200 -1531.532978 -1540.424153 -1414.915451
2487      gdb_2488                CC12CC3C(O1)C23       4.99234    3.054340    2.623860   1.6347   59.74 -0.2267  0.0851  0.3119   589.1686  0.125220 -308.455402 -308.449654 -308.448709 -308.484455  23.104 -1448.295165 -1458.020299 -1466.317851 -1348.896484
2488      gdb_2489                  CC12CC3C1N3C2       4.94846    2.935860    2.528700   1.9165   63.35 -0.2318  0.0822  0.3140   613.1706  0.137994 -288.576502 -288.570677 -288.569733 -288.605607  23.462 -1512.015566 -1522.580935 -1531.472110 -1405.911952
2489      gdb_2490                OC12CC3C(C1)C23       4.81089    3.028560    2.589430   1.0451   59.76 -0.2369  0.0753  0.3122   586.1417  0.125797 -308.462932 -308.457154 -308.456209 -308.492031  23.363 -1453.020307 -1462.726617 -1471.024168 -1353.650492
2490      gdb_2491                  OC12CC3C1N3C2       5.01147    3.046630    2.614690   2.1865   56.02 -0.2282  0.0654  0.2936   567.2721  0.114057 -324.500425 -324.494665 -324.493721 -324.529748  22.469 -1327.943331 -1336.771755 -1344.476938 -1235.091452
2491      gdb_2492                   C#CC(C#C)C#C       2.77780    2.777240    1.464840   0.2200   62.51 -0.2684  0.0267  0.2952   786.1834  0.074439 -268.859550 -268.852048 -268.851104 -268.890837  27.097 -1211.753764 -1216.824665 -1222.750860 -1140.754886
2492      gdb_2493                   C#CC(C#C)C#N       2.85134    2.762290    1.479360   3.5654   57.61 -0.2919  0.0039  0.2959   762.5513  0.064106 -284.964138 -284.956993 -284.956049 -284.995268  24.990 -1128.779504 -1133.185245 -1138.518444 -1064.059481
2493      gdb_2494                   C#CC(C=O)C#C       2.72779    2.712880    1.439250   2.0689   59.20 -0.2590 -0.0434  0.2157   787.9447  0.074399 -306.044918 -306.037372 -306.036428 -306.076896  26.011 -1191.398000 -1196.440662 -1202.366857 -1120.576707
2494      gdb_2495                   O=CC(C#C)C#N       2.77440    2.707380    1.449000   3.0110   54.20 -0.2835 -0.0656  0.2179   766.1068  0.063993 -322.148261 -322.141058 -322.140114 -322.180101  23.992 -1107.642491 -1112.011209 -1117.344408 -1043.111976
2495      gdb_2496                 C(=O)C(C#N)C#N       2.80766    2.710850    1.457430   1.6449   49.38 -0.3120 -0.0892  0.2228   745.5458  0.053451 -338.247875 -338.240989 -338.240045 -338.279619  22.097 -1021.547001 -1025.225459 -1029.965662  -963.333619
2496      gdb_2497                   C#CC(C=O)C=O       3.10726    2.342860    1.412040   3.4189   55.07 -0.2617 -0.0704  0.1912   791.1688  0.074180 -343.224836 -343.217202 -343.216258 -343.257886  24.978 -1167.622312 -1172.609126 -1178.535321 -1097.217684
2497      gdb_2498                 C(=N)N(C=N)C=N       2.94736    2.947010    1.473590   0.0007   61.34 -0.2450 -0.0173  0.2278   777.3909  0.103346 -336.823026 -336.816017 -336.815073 -336.854165  24.407 -1220.899081 -1228.053938 -1235.166125 -1135.203942
2498      gdb_2499                 C(=N)N(C=N)C=O       4.45023    2.230910    1.485980   5.2490   56.66 -0.2514 -0.0359  0.2155   758.7463  0.089798 -356.706262 -356.699087 -356.698143 -356.738055  23.895 -1159.899558 -1166.061697 -1172.580888 -1081.352374
2499      gdb_2500                 C(=N)N(C=O)C=O       4.51369    2.238390    1.496340   5.1121   51.59 -0.2644 -0.0498  0.2146   738.6691  0.077313 -376.604739 -376.597743 -376.596799 -376.636213  23.000 -1108.463901 -1113.849810 -1119.776005 -1036.454105
2500      gdb_2501                 C(=O)N(C=O)C=O       4.48931    2.253850    1.500520   3.1817   46.65 -0.2788 -0.0626  0.2162   719.5108  0.064864 -396.500849 -396.494061 -396.493117 -396.532021  22.070 -1055.542929 -1060.170808 -1065.504007  -990.081190
2501      gdb_2502                    CNC(=NC)C#N       3.57511    2.224800    1.396340   2.8699   63.38 -0.2405 -0.0368  0.2037   845.2005  0.112463 -320.768458 -320.760153 -320.759209 -320.800980  27.772 -1335.261341 -1342.492127 -1350.197310 -1244.056673
2502      gdb_2503                    CCC(C#C)C#C       3.26113    2.145960    1.366110   0.6598   68.25 -0.2608  0.0347  0.2955   881.0650  0.121954 -271.315027 -271.306790 -271.305846 -271.347185  29.770 -1496.884441 -1505.048334 -1513.346513 -1399.690200
2503      gdb_2504                    CCC(C#C)C#N       3.37585    2.136550    1.380800   3.7363   63.24 -0.2853  0.0136  0.2989   856.9377  0.111711 -287.422111 -287.414238 -287.413294 -287.454107  27.648 -1415.476444 -1422.979569 -1430.684752 -1324.557920
2504      gdb_2505                    CCC(C#N)C#N       3.35505    2.171050    1.390650   4.3660   58.34 -0.3386 -0.0102  0.3284   833.2195  0.101328 -303.525517 -303.517990 -303.517045 -303.557340  25.660 -1331.760468 -1338.591531 -1345.703091 -1247.110759
2505      gdb_2506                    CNC(C#C)C#N       3.27325    2.280690    1.416520   4.2783   59.99 -0.2564  0.0002  0.2566   823.8423  0.100469 -303.453218 -303.445456 -303.444512 -303.485150  26.903 -1286.392195 -1293.075793 -1300.187980 -1201.810884
2506      gdb_2507                    CNC(C#N)C#N       3.38988    2.265910    1.430440   3.9215   55.24 -0.2788 -0.0227  0.2562   800.7640  0.089961 -319.556235 -319.548778 -319.547834 -319.588020  25.031 -1202.432118 -1208.417927 -1214.937118 -1124.135938
2507      gdb_2508                    COC(C#C)C#C       3.33382    2.326930    1.435060   1.2257   61.73 -0.2688  0.0070  0.2758   820.8154  0.097903 -307.221351 -307.213380 -307.212436 -307.253368  27.979 -1301.768676 -1308.321752 -1315.433939 -1217.600893
2508      gdb_2509                    COC(C#C)C#N       3.44081    2.317790    1.450160   3.0851   56.84 -0.2904 -0.0150  0.2754   797.4110  0.087497 -323.326298 -323.318647 -323.317702 -323.358190  26.004 -1219.019691 -1224.884390 -1231.402954 -1141.150844
2509      gdb_2510                    COC(C#N)C#N       3.40959    2.358670    1.459330   4.3677   51.87 -0.3184 -0.0403  0.2781   775.2676  0.076999 -339.426816 -339.419476 -339.418532 -339.458581  24.111 -1133.491470 -1138.662144 -1144.588339 -1061.920303
2510      gdb_2511                    C#CC(CO)C#C       3.46009    2.160160    1.396850   1.0679   61.13 -0.2613  0.0259  0.2872   825.2619  0.098959 -307.237880 -307.230076 -307.229131 -307.269630  28.086 -1312.140772 -1318.798642 -1325.910202 -1227.805445
2511      gdb_2512                    OCC(C#C)C#N       3.53516    2.159930    1.408520   2.8869   56.12 -0.2834  0.0066  0.2900   803.8360  0.088524 -323.343769 -323.336261 -323.335317 -323.375443  26.128 -1229.982901 -1235.937334 -1242.456525 -1151.977257
2512      gdb_2513                    CNC(=NC)C=O       4.23510    2.014710    1.390690   2.9385   62.88 -0.2272 -0.0657  0.1615   856.4745  0.122752 -341.835557 -341.827042 -341.826098 -341.868534  28.565 -1389.294886 -1397.282448 -1405.580627 -1291.742337
2513      gdb_2514                    CCC(C=O)C#C       3.36729    2.052050    1.355590   2.3015   63.86 -0.2523 -0.0319  0.2203   878.6883  0.121871 -308.496245 -308.487945 -308.487001 -308.529245  28.658 -1473.924515 -1482.048246 -1490.346425 -1377.002612
2514      gdb_2515                    CCC(C=O)C#N       2.99604    2.301060    1.383860   2.5765   58.27 -0.2805 -0.0514  0.2291   846.3506  0.111493 -324.603415 -324.595523 -324.594579 -324.636101  26.521 -1392.570483 -1400.061058 -1407.766241 -1301.828916
2515      gdb_2516                    CNC(C=O)C#C       3.76760    2.091380    1.473470   1.3827   60.49 -0.2294 -0.0350  0.1943   820.7990  0.110691 -324.529724 -324.521647 -324.520703 -324.562126  27.834 -1346.328717 -1353.703203 -1361.408386 -1255.408938
2516      gdb_2517                    CNC(C=O)C#N       3.31112    2.187520    1.397830   3.2799   55.61 -0.2636 -0.0593  0.2042   826.4272  0.100233 -340.632075 -340.624198 -340.623254 -340.665221  25.891 -1261.950719 -1268.561527 -1275.673714 -1177.875181
2517      gdb_2518                    COC(C=O)C#C       3.19928    2.305470    1.423030   1.4184   57.62 -0.2500 -0.0446  0.2053   821.0943  0.097670 -344.402806 -344.394688 -344.393744 -344.435829  27.053 -1278.957468 -1285.417674 -1292.529861 -1195.164937
2518      gdb_2519                    COC(C=O)C#N       3.47019    2.211670    1.433660   3.8157   51.80 -0.2837 -0.0601  0.2236   800.5328  0.087214 -360.508088 -360.500263 -360.499319 -360.541364  25.086 -1196.418700 -1202.173585 -1208.692776 -1119.162302
2519      gdb_2520                    OCC(C=O)C#C       3.33923    2.133320    1.380000   2.5991   56.74 -0.2526 -0.0323  0.2204   828.3881  0.098546 -344.416821 -344.408825 -344.407881 -344.449447  27.275 -1287.752007 -1294.288768 -1301.400955 -1203.710354
2520      gdb_2521                    OCC(C=O)C#N       3.17993    2.296560    1.409070   1.2156   51.11 -0.2812 -0.0587  0.2226   794.6414  0.088166 -360.523204 -360.515602 -360.514657 -360.555659  25.150 -1205.904126 -1211.798945 -1218.317509 -1128.132543
2521      gdb_2522                    CCC(C=O)C=O       2.62914    2.425830    1.345340   2.0129   58.75 -0.2583 -0.0554  0.2029   877.0696  0.121695 -345.674929 -345.666728 -345.665783 -345.708248  27.384 -1449.374480 -1457.559707 -1465.857259 -1352.396729
2522      gdb_2523                    CCN(C=N)C=O       3.79419    2.078680    1.486990   5.3542   61.07 -0.2412 -0.0181  0.2232   833.0331  0.124257 -341.853951 -341.846031 -341.845087 -341.886664  26.857 -1400.837286 -1409.198216 -1417.496395 -1303.119075
2523      gdb_2524                    CCN(C=O)C=O       3.87494    2.073600    1.497540   5.7673   56.17 -0.2521 -0.0367  0.2154   813.7678  0.111745 -361.753989 -361.746208 -361.745263 -361.786586  25.989 -1350.381170 -1357.940771 -1365.645327 -1259.327732
2524      gdb_2525                    CNC(C=O)C=O       3.43242    2.130970    1.396060   4.2230   55.26 -0.2483 -0.0460  0.2024   839.3759  0.109980 -361.705669 -361.697364 -361.696419 -361.739556  26.927 -1320.059935 -1327.290722 -1334.995277 -1229.815984
2525      gdb_2526                    COC(C=O)C=O       3.90626    2.077150    1.452870   2.2647   52.12 -0.2513 -0.0542  0.1970   801.6864  0.097740 -381.585428 -381.577564 -381.576619 -381.617877  25.801 -1256.878564 -1263.497529 -1270.609089 -1172.469819
2526      gdb_2527                  C(C(C=O)C=O)O       2.70156    2.493560    1.372070   2.0256   51.39 -0.2609 -0.0564  0.2045   821.5791  0.098340 -381.594558 -381.586556 -381.585612 -381.627876  26.134 -1262.607721 -1269.140090 -1276.252277 -1178.744281
2527      gdb_2528                     CCC(CC)C#C       3.38371    1.854470    1.295220   0.5756   73.21 -0.2591  0.0544  0.3135   986.2349  0.169347 -273.764093 -273.755127 -273.754183 -273.797181  32.356 -1777.992158 -1789.252807 -1799.922970 -1654.639577
2528      gdb_2529                     CCC(CC)C#N       3.51081    1.851820    1.309930   3.8602   68.04 -0.3136  0.0354  0.3490   961.5919  0.159200 -289.873479 -289.864869 -289.863925 -289.906419  30.235 -1698.028686 -1708.623548 -1718.700715 -1580.960607
2529      gdb_2530                     CCC(CO)C#C       2.97259    2.070670    1.296380   1.3403   66.08 -0.2611  0.0549  0.3160   933.0347  0.145877 -309.684774 -309.675988 -309.675044 -309.717777  31.119 -1591.885539 -1601.481407 -1610.965578 -1481.594557
2530      gdb_2531                     CCC(CO)C#N       3.60536    1.881020    1.324180   3.2293   60.84 -0.2830  0.0266  0.3096   909.2744  0.136003 -325.794835 -325.786562 -325.785618 -325.827489  28.763 -1512.345636 -1521.374235 -1530.265410 -1408.213027
2531      gdb_2532                     CCC(NC)C#N       3.14730    2.065280    1.323160   4.4760   65.13 -0.2442  0.0296  0.2738   926.5736  0.147817 -305.904676 -305.896168 -305.895224 -305.937607  29.577 -1569.000913 -1578.770601 -1588.254772 -1458.304561
2532      gdb_2533                     CCC(OC)C#C       3.25634    2.095040    1.352200   0.8236   66.75 -0.2624  0.0390  0.3014   916.5282  0.145426 -309.676929 -309.668207 -309.667263 -309.709861  30.661 -1586.962731 -1596.598759 -1606.082930 -1476.627196
2533      gdb_2534                     CCC(OC)C#N       3.28303    2.108880    1.362700   3.3389   61.70 -0.2858  0.0187  0.3045   893.1407  0.135096 -325.784144 -325.775740 -325.774796 -325.816962  28.680 -1505.636937 -1514.583333 -1523.474508 -1401.607240
2534      gdb_2535                     CNC(CN)C#N       3.11621    2.138050    1.344540   4.7523   61.69 -0.2349  0.0324  0.2673   892.4219  0.137404 -321.949791 -321.941525 -321.940581 -321.982264  28.838 -1448.706810 -1457.739175 -1466.630350 -1344.100433
2535      gdb_2536                     CNC(CO)C#N       3.33713    2.121480    1.501220   3.4684   57.75 -0.2423  0.0243  0.2666   831.3134  0.124754 -341.827199 -341.819096 -341.818152 -341.859724  27.937 -1384.050166 -1392.296261 -1400.594440 -1286.213982
2536      gdb_2537                     COC(CN)C#N       3.30039    2.160550    1.379010   3.1904   58.12 -0.2521  0.0163  0.2684   861.1950  0.124573 -341.826148 -341.817938 -341.816994 -341.858698  28.043 -1383.390654 -1391.569606 -1399.867785 -1285.570158
2537      gdb_2538                     COC(CO)C#C       3.28845    2.170250    1.377270   1.9971   59.50 -0.2620  0.0272  0.2891   859.9372  0.122623 -345.600227 -345.592004 -345.591059 -345.632634  28.896 -1402.498303 -1410.669725 -1418.967276 -1304.948264
2538      gdb_2539                     COC(CO)C#N       3.02762    2.443840    1.588080   4.1035   54.35 -0.2851  0.0123  0.2974   789.0501  0.112033 -361.704536 -361.696577 -361.695633 -361.736878  26.979 -1319.348968 -1326.796872 -1334.502055 -1228.135514
2539      gdb_2540                     C#CC(CO)CO       3.96354    1.881620    1.340740   3.0923   59.08 -0.2508  0.0459  0.2967   865.0086  0.123361 -345.608831 -345.600739 -345.599795 -345.640944  29.064 -1407.897390 -1416.151016 -1424.449195 -1310.162863
2540      gdb_2541                   C(C(CO)C#N)O       3.67743    1.908560    1.334720   2.2865   53.65 -0.2804  0.0155  0.2959   858.9367  0.112585 -361.714817 -361.706789 -361.705844 -361.747353  27.444 -1325.800388 -1333.204994 -1340.909549 -1234.708671
2541      gdb_2542                     CCC(CC)C=O       3.30271    1.842770    1.294290   2.6770   68.16 -0.2452 -0.0189  0.2263   982.2594  0.169173 -310.941183 -310.932124 -310.931179 -310.975338  31.230 -1752.441874 -1763.643537 -1774.313073 -1629.502821
2542      gdb_2543                     CCC(CO)C=O       3.44650    1.883230    1.320090   3.9073   61.17 -0.2432 -0.0154  0.2278   923.7441  0.145728 -346.861463 -346.852687 -346.851743 -346.895032  29.935 -1566.083624 -1575.685139 -1585.169310 -1455.891789
2543      gdb_2544                     CCC(OC)C=O       2.78650    2.226680    1.341320   1.9328   61.68 -0.2436 -0.0301  0.2135   919.2043  0.145213 -346.855622 -346.846859 -346.845914 -346.889275  29.611 -1562.418344 -1572.028017 -1581.511560 -1452.279219
2544      gdb_2545                     CCN(CC)C=O       3.09652    2.085440    1.424200   3.7788   65.74 -0.2384  0.0333  0.2717   911.9146  0.159134 -327.010419 -327.001811 -327.000866 -327.044137  29.767 -1647.283916 -1657.879406 -1667.955945 -1530.448015
2545      gdb_2546                     COC(CO)C=O       2.79435    2.428020    1.494870   3.2632   54.01 -0.2470 -0.0337  0.2134   828.2977  0.122190 -382.776658 -382.768333 -382.767389 -382.809889  27.921 -1376.534490 -1384.641279 -1392.939458 -1279.245495
2546      gdb_2547                   C(C(CO)C=O)O       3.49905    1.911230    1.324960   3.2296   53.69 -0.2506 -0.0217  0.2288   875.2364  0.122471 -382.781806 -382.773292 -382.772347 -382.815241  28.588 -1379.764907 -1387.753096 -1396.050648 -1282.603923
2547      gdb_2548                      CCC(CC)CC       2.15815    2.156290    1.205520   0.0428   77.99 -0.2984  0.0907  0.3891  1106.1305  0.216646 -276.202311 -276.192573 -276.191629 -276.236685  34.960 -2052.292657 -2066.623080 -2079.665227 -1903.005129
2548      gdb_2549                      CCC(CC)CO       2.29738    2.136740    1.220520   1.3442   71.01 -0.2612  0.0795  0.3407  1050.7496  0.193227 -312.124760 -312.115218 -312.114274 -312.159031  33.705 -1867.295474 -1879.971156 -1891.827311 -1731.058250
2549      gdb_2550                      CCC(CC)OC       3.37774    1.846850    1.302110   0.9710   71.16 -0.2427  0.0838  0.3265  1006.5324  0.192655 -312.120708 -312.111188 -312.110244 -312.154830  33.384 -1864.752808 -1877.442295 -1889.298450 -1728.422085
2550      gdb_2551                      CCC(CO)CO       2.32831    2.184350    1.232110   1.9788   63.73 -0.2536  0.0725  0.3261   998.5187  0.169955 -348.047695 -348.038472 -348.037528 -348.081467  32.362 -1682.603260 -1693.701384 -1704.371547 -1559.167847
2551      gdb_2552                      CCC(CO)OC       2.85748    2.158140    1.430850   2.0769   63.93 -0.2497  0.0738  0.3234   922.4934  0.169850 -348.045786 -348.036790 -348.035846 -348.079296  31.520 -1681.405345 -1692.645914 -1703.316077 -1557.805525
2552      gdb_2553                      COC(CO)CO       3.58012    1.941280    1.349420   1.0933   56.52 -0.2501  0.0627  0.3127   891.0080  0.146813 -383.966179 -383.957419 -383.956475 -384.000431  30.075 -1495.118004 -1504.728931 -1514.213102 -1385.098733
2553      gdb_2554                    C(C(CO)CO)O       3.69485    1.752610    1.277660   2.8475   56.49 -0.2502  0.0631  0.3133   922.8400  0.147544 -383.973315 -383.964834 -383.963889 -384.006032  30.153 -1499.595908 -1509.381911 -1518.865454 -1388.613411
2554      gdb_2555                  C#CC1(CC1)C#C       3.66511    2.516530    1.689490   1.0166   66.61 -0.2386  0.0281  0.2667   739.7382  0.099242 -270.097243 -270.090084 -270.089140 -270.127903  27.026 -1360.565641 -1367.628883 -1374.741070 -1275.802353
2555      gdb_2556                  C#CC1(CC1)C#N       3.68672    2.550570    1.709120   4.1164   61.30 -0.2669  0.0064  0.2733   716.2503  0.089077 -286.203815 -286.197043 -286.196098 -286.234302  24.791 -1278.836359 -1285.253266 -1291.771830 -1200.341886
2556      gdb_2557                  C#CC1(CN1)C#C       3.72010    2.562400    1.701340   1.5072   63.30 -0.2447  0.0101  0.2549   719.8233  0.087956 -286.134060 -286.127075 -286.126130 -286.164626  25.988 -1235.064469 -1241.347716 -1247.866280 -1156.619569
2557      gdb_2558                  C#CC1(CN1)C#N       3.73699    2.599300    1.720920   4.8295   58.00 -0.2705 -0.0122  0.2584   696.7262  0.077695 -302.238859 -302.232243 -302.231299 -302.269255  23.833 -1152.222613 -1157.848231 -1163.774426 -1080.048411
2558      gdb_2559                  C#CC1(CO1)C#C       3.76122    2.598320    1.709920   1.6860   59.38 -0.2651 -0.0069  0.2583   704.2482  0.075031 -306.012858 -306.005974 -306.005030 -306.043396  25.208 -1171.280061 -1176.738135 -1182.664330 -1099.555155
2559      gdb_2560                  C#CC1(CO1)C#N       3.78607    2.632460    1.729840   3.7991   54.23 -0.2923 -0.0305  0.2617   681.4227  0.064742 -322.115604 -322.109084 -322.108140 -322.145969  23.087 -1087.149930 -1091.947236 -1097.280435 -1021.693839
2560      gdb_2561                  C1CC1(C#N)C#N       3.72779    2.572280    1.727520   4.7105   56.13 -0.3096 -0.0172  0.2924   693.5702  0.078815 -302.306944 -302.300539 -302.299595 -302.337244  22.667 -1194.946563 -1200.704586 -1206.630781 -1122.712120
2561      gdb_2562                C1C(N1)(C#N)C#N       3.79096    2.614630    1.738740   4.2269   52.95 -0.3062 -0.0372  0.2690   674.7042  0.067274 -318.339586 -318.333317 -318.332373 -318.369804  21.809 -1066.825541 -1071.779724 -1077.112923 -1000.917016
2562      gdb_2563                C1C(O1)(C#N)C#N       3.83770    2.648310    1.747460   3.7521   49.18 -0.3402 -0.0566  0.2836   659.7904  0.054280 -338.214346 -338.208157 -338.207212 -338.244541  21.125 -1000.507252 -1004.623084 -1009.362659  -941.321858
2563      gdb_2564                  C#CC1(CC1)C=O       4.58943    2.202500    1.681580   2.1229   61.30 -0.2564 -0.0315  0.2249   730.4353  0.099518 -307.283509 -307.276421 -307.275476 -307.314436  25.669 -1340.773380 -1347.880547 -1354.992106 -1255.921613
2564      gdb_2565                  C1CC1(C=O)C#N       4.59110    2.233880    1.699850   2.4123   56.04 -0.2811 -0.0517  0.2295   706.4177  0.089342 -323.389193 -323.382492 -323.381548 -323.419907  23.482 -1258.486870 -1264.947702 -1271.466893 -1179.878817
2565      gdb_2566                  O=CC1(CN1)C#C       4.72880    2.234630    1.703780   1.8095   57.87 -0.2607 -0.0465  0.2142   708.9615  0.088496 -323.320574 -323.313760 -323.312816 -323.351197  24.471 -1215.427830 -1221.817754 -1228.336945 -1136.762674
2566      gdb_2567                  O=CC1(CN1)C#N       4.74103    2.263250    1.721330   2.8639   52.68 -0.2940 -0.0677  0.2263   685.5414  0.078181 -339.424322 -339.417869 -339.416924 -339.454749  22.397 -1131.926462 -1137.653737 -1143.579304 -1059.515689
2567      gdb_2568                  O=CC1(CO1)C#C       3.14427    3.083220    1.735770   2.3741   54.02 -0.2663 -0.0466  0.2198   687.5349  0.075249 -343.195060 -343.188261 -343.187316 -343.225835  23.934 -1148.937604 -1154.448388 -1160.373955 -1077.105393
2568      gdb_2569                  O=CC1(CO1)C#N       4.78423    2.279250    1.717240   2.2343   48.82 -0.2918 -0.0778  0.2141   674.7265  0.064771 -359.295180 -359.288646 -359.287702 -359.325943  21.976 -1063.159633 -1067.947527 -1073.280726  -997.697267
2569      gdb_2570                  C1CC1(C=O)C=O       3.89416    2.456260    1.702860   3.0370   55.72 -0.2514 -0.0358  0.2156   715.0251  0.099896 -344.464356 -344.457395 -344.456451 -344.495473  24.265 -1317.580647 -1324.766880 -1331.879067 -1232.592083
2570      gdb_2571                C1C(N1)(C=O)C=O       4.06461    2.464260    1.726980   2.0186   52.20 -0.2605 -0.0520  0.2084   692.9629  0.088765 -360.502298 -360.495547 -360.494603 -360.533163  23.243 -1192.785422 -1199.214252 -1205.733443 -1114.016100
2571      gdb_2572                C1C(O1)(C=O)C=O       4.04354    2.496150    1.722160   2.4006   48.50 -0.2613 -0.0659  0.1954   682.2051  0.075381 -380.373644 -380.366854 -380.365910 -380.404757  22.782 -1124.324818 -1129.840622 -1135.766817 -1052.448682
2572      gdb_2573                    CCC1(CC1)CC       2.69458    2.481610    1.615210   0.1209   74.08 -0.2621  0.0816  0.3437   894.3035  0.194180 -274.983908 -274.975372 -274.974428 -275.016521  31.947 -1915.585429 -1928.893013 -1940.749168 -1778.563819
2573      gdb_2574                    CCC1(CO1)CC       3.79742    2.031960    1.593590   1.6915   66.92 -0.2581  0.0903  0.3484   870.2615  0.170241 -310.909944 -310.901616 -310.900672 -310.942566  30.315 -1732.839121 -1744.499493 -1755.169656 -1608.938096
2574      gdb_2575                    CCC1(CC1)OC       2.95335    2.597020    1.728820   1.0756   67.36 -0.2455  0.0848  0.3303   826.4594  0.169954 -310.899911 -310.891559 -310.890614 -310.932271  30.512 -1726.543323 -1738.188635 -1748.858170 -1602.477891
2575      gdb_2576                    CCC1(CC1)CO       2.74063    2.566350    1.654440   1.2836   67.36 -0.2610  0.0729  0.3339   843.7051  0.170653 -310.905485 -310.897107 -310.896162 -310.938066  30.712 -1730.041058 -1741.670055 -1752.339590 -1606.114306
2576      gdb_2577                    CCC1(CO)CN1       2.91128    2.658120    1.765060   2.2564   63.32 -0.2460  0.0656  0.3116   793.4395  0.160118 -326.950279 -326.942327 -326.941383 -326.982336  29.250 -1609.545525 -1620.552660 -1630.629827 -1491.667332
2577      gdb_2578                    CCC1(CO)CO1       2.94296    2.710440    1.785720   1.8786   59.78 -0.2577  0.0737  0.3314   774.9516  0.147284 -346.832352 -346.824437 -346.823493 -346.864605  28.609 -1547.816209 -1557.958010 -1567.442181 -1436.798572
2578      gdb_2579                    COC1(CC1)CO       2.99162    2.693030    1.766580   2.1303   60.25 -0.2520  0.0800  0.3321   776.0873  0.146925 -346.821929 -346.813955 -346.813011 -346.853955  28.922 -1541.275683 -1551.380461 -1560.864632 -1430.115601
2579      gdb_2580                    C1CC1(CO)CO       3.18039    2.535990    1.759060   3.1439   60.42 -0.2469  0.0584  0.3053   770.5037  0.148000 -346.831385 -346.823632 -346.822687 -346.863002  28.754 -1547.209408 -1557.452865 -1566.936409 -1435.792675
2580      gdb_2581                  C1C(N1)(CO)CO       3.18750    2.654400    1.826580   2.0775   56.38 -0.2529  0.0659  0.3188   737.1240  0.137467 -362.875945 -362.868549 -362.867605 -362.907376  27.240 -1426.567038 -1436.145335 -1445.036510 -1321.410962
2581      gdb_2582                  C1C(O1)(CO)CO       3.28737    2.634130    1.806700   2.8417   52.88 -0.2554  0.0582  0.3136   726.7973  0.124372 -382.755486 -382.748110 -382.747166 -382.786944  26.749 -1363.248870 -1371.951165 -1380.249344 -1264.847301
2582      gdb_2583                   CCC1(CC1)C#C       2.94470    2.673430    1.681940   0.7085   70.34 -0.2400  0.0559  0.2959   807.1004  0.146707 -272.544060 -272.536182 -272.535238 -272.575648  29.530 -1640.262090 -1650.428364 -1659.912535 -1529.339207
2583      gdb_2584                   CCC1(CC1)C#N       2.99498    2.685060    1.703290   4.0838   64.99 -0.2842  0.0365  0.3207   783.5522  0.136606 -288.652757 -288.645259 -288.644315 -288.684211  27.292 -1559.866265 -1569.381811 -1578.272986 -1455.236669
2584      gdb_2585                   CCC1(CN1)C#C       2.98991    2.725410    1.698760   1.8786   66.70 -0.2437  0.0434  0.2871   785.1717  0.135459 -288.581699 -288.574018 -288.573074 -288.613150  28.497 -1515.276730 -1524.677443 -1533.568618 -1410.645252
2585      gdb_2586                   CCC1(CN1)C#N       3.02692    2.749010    1.719630   4.8629   61.46 -0.2728  0.0227  0.2955   762.0576  0.125230 -304.688809 -304.681478 -304.680534 -304.720120  26.386 -1433.885048 -1442.616208 -1450.914387 -1335.543092
2586      gdb_2587                   CCC1(CO1)C#C       3.07515    2.736840    1.720620   1.6841   62.99 -0.2610  0.0257  0.2867   765.8129  0.122628 -308.464824 -308.457202 -308.456258 -308.496363  27.773 -1454.207554 -1462.756737 -1471.054916 -1356.368861
2587      gdb_2588                   CCC1(CO1)C#N       3.10899    2.764710    1.741410   3.7775   57.92 -0.2986  0.0035  0.3021   742.9978  0.112284 -324.570035 -324.562741 -324.561797 -324.601461  25.729 -1371.624232 -1379.490058 -1387.195241 -1280.092005
2588      gdb_2589                   CNC1(CC1)C#N       3.16954    2.700090    1.759390   4.7192   61.71 -0.2375  0.0296  0.2671   751.8157  0.124923 -304.683966 -304.676520 -304.675576 -304.715386  26.910 -1430.846022 -1439.505018 -1447.803198 -1332.572465
2589      gdb_2590                   COC1(CC1)C#C       3.16587    2.821260    1.785270   1.0263   63.61 -0.2420  0.0377  0.2797   745.3473  0.122590 -308.455477 -308.447878 -308.446934 -308.486801  27.909 -1448.342228 -1456.905843 -1465.204022 -1350.368620
2590      gdb_2591                   COC1(CC1)C#N       3.16324    2.879130    1.808660   3.5623   58.43 -0.2750  0.0173  0.2923   722.2829  0.112319 -324.562156 -324.554887 -324.553943 -324.593375  25.826 -1366.680089 -1374.561602 -1382.266785 -1275.017967
2591      gdb_2592                   NCC1(CN1)C#N       3.08314    2.770370    1.734270   6.0077   58.21 -0.2576  0.0258  0.2834   738.3162  0.114381 -320.728167 -320.720932 -320.719988 -320.759351  25.927 -1309.978376 -1317.880597 -1325.585780 -1217.934101
2592      gdb_2593                   NCC1(CO1)C#N       3.18556    2.780070    1.762850   4.8568   54.59 -0.2570  0.0066  0.2636   717.8868  0.101599 -340.610046 -340.602891 -340.601946 -340.641278  25.182 -1248.127324 -1255.191192 -1262.302752 -1162.850733
2593      gdb_2594                   C#CC1(CC1)CO       2.92428    2.829910    1.711150   1.3442   63.40 -0.2512  0.0419  0.2931   758.8998  0.123562 -308.466070 -308.458518 -308.457574 -308.497475  27.969 -1454.989431 -1463.582539 -1471.880718 -1357.066651
2594      gdb_2595                   C1CC1(CO)C#N       3.00540    2.789650    1.725600   3.2324   58.10 -0.2839  0.0232  0.3071   738.4787  0.113308 -324.573480 -324.566253 -324.565309 -324.604808  25.873 -1373.786001 -1381.693869 -1389.399052 -1282.192277
2595      gdb_2596                   OCC1(CN1)C#C       3.00066    2.852060    1.728980   1.6569   59.82 -0.2538  0.0330  0.2868   737.6976  0.112226 -324.503356 -324.495969 -324.495025 -324.534751  26.955 -1329.782560 -1337.590027 -1345.295210 -1238.230879
2596      gdb_2597                   OCC1(CN1)C#N       3.07354    2.820580    1.743900   3.9050   54.65 -0.2799  0.0127  0.2926   717.4850  0.101807 -340.609236 -340.602142 -340.601198 -340.640590  24.980 -1247.619041 -1254.721188 -1261.833375 -1162.419007
2597      gdb_2598                   OCC1(CO1)C#C       3.22244    2.722980    1.749960   1.7858   55.96 -0.2646  0.0189  0.2835   721.4380  0.099460 -344.384630 -344.377342 -344.376397 -344.416008  26.206 -1267.551865 -1274.532902 -1281.644462 -1182.727081
2598      gdb_2599                   OCC1(CO1)C#N       3.21799    2.782500    1.768560   4.3201   50.98 -0.2923 -0.0035  0.2888   699.1987  0.089100 -360.488733 -360.481789 -360.480845 -360.519919  24.175 -1184.273263 -1190.580983 -1197.100174 -1105.705371
2599      gdb_2600                   CCC1(CC1)C=O       3.10400    2.619510    1.720510   2.8513   65.17 -0.2480 -0.0151  0.2329   787.0855  0.147133 -309.727110 -309.719431 -309.718487 -309.758691  28.076 -1618.451760 -1628.742280 -1638.226451 -1507.268460
2600      gdb_2601                   CCC1(CN1)C=O       3.10115    2.690060    1.734780   2.9423   61.29 -0.2473 -0.0239  0.2234   766.5243  0.135722 -325.765414 -325.757830 -325.756886 -325.797010  27.270 -1493.883693 -1503.344647 -1512.235822 -1389.087180
2601      gdb_2602                   CCC1(CO1)C=O       3.08328    2.767980    1.752750   2.1673   57.86 -0.2578 -0.0374  0.2204   748.6572  0.122833 -345.646761 -345.639221 -345.638277 -345.678533  26.553 -1431.698807 -1440.298817 -1448.596996 -1333.750299
2602      gdb_2603                   COC1(CC1)C=O       3.36217    2.762830    1.822380   2.8418   58.76 -0.2422 -0.0212  0.2210   726.8742  0.122950 -345.637577 -345.630139 -345.629195 -345.668891  26.594 -1425.935764 -1434.599781 -1442.897960 -1327.699857
2603      gdb_2604                   C1CC1(CO)C=O       3.50837    2.557080    1.768210   3.1603   58.28 -0.2577 -0.0290  0.2286   733.8680  0.124281 -345.651111 -345.643927 -345.642983 -345.682205  26.217 -1434.428471 -1443.251875 -1451.550054 -1336.054512
2604      gdb_2605                   OCC1(CN1)C=O       3.53337    2.609550    1.780680   2.8753   54.37 -0.2569 -0.0380  0.2190   713.8518  0.112789 -361.688335 -361.681220 -361.680276 -361.719508  25.455 -1309.182694 -1317.160216 -1324.865399 -1217.235683
2605      gdb_2606                   OCC1(CO1)C=O       3.62284    2.613530    1.778130   3.1179   50.97 -0.2628 -0.0523  0.2106   699.9619  0.099916 -381.567301 -381.560304 -381.559359 -381.598325  24.752 -1245.503709 -1252.666724 -1259.778283 -1160.200763
2606      gdb_2607                     C#CC#CCC#N      12.30541    1.012480    0.940920   3.5663   67.34 -0.2648 -0.0359  0.2289  1108.4508  0.065207 -284.993731 -284.986669 -284.985725 -285.025025  24.221 -1147.349378 -1151.807202 -1157.140401 -1082.732267
2607      gdb_2608                     C#CCC#CC#C      11.64807    1.016820    0.940560   0.6662   72.49 -0.2480 -0.0186  0.2294  1133.1349  0.075448 -268.888303 -268.880847 -268.879903 -268.919805  26.366 -1229.796531 -1234.896296 -1240.822491 -1158.932567
2608      gdb_2609                     C#CCC#CC#N      11.62655    1.020260    0.943370   4.7149   65.34 -0.2855 -0.0468  0.2386  1103.4835  0.065299 -284.987905 -284.980849 -284.979905 -285.019267  24.045 -1143.693511 -1148.155100 -1153.488299 -1079.119070
2609      gdb_2610                   C(C#CC#N)C#N      12.41438    1.012280    0.941400   4.2101   60.24 -0.3107 -0.0654  0.2453  1081.5640  0.054932 -301.090914 -301.084220 -301.083276 -301.122066  22.041 -1059.728414 -1063.527981 -1068.268184 -1001.399570
2610      gdb_2611                      C#CCCCC#C      11.59947    0.952290    0.894540   0.4981   69.16 -0.2579  0.0391  0.2970  1218.0276  0.122303 -271.318933 -271.310720 -271.309776 -271.351514  29.168 -1499.335492 -1507.514444 -1515.812623 -1402.406686
2611      gdb_2612                      C#CCCCC#N      11.91652    0.951610    0.895810   3.6757   64.06 -0.2743  0.0209  0.2953  1189.6730  0.112156 -287.426977 -287.419156 -287.418211 -287.459368  26.995 -1418.529903 -1426.065658 -1433.770214 -1327.859245
2612      gdb_2613                      C#CCNCC#N       7.50382    1.229630    1.111650   3.9991   60.10 -0.2603  0.0095  0.2699   991.0788  0.101018 -303.458583 -303.450990 -303.450046 -303.490835  26.115 -1289.758781 -1296.548428 -1303.660615 -1205.378273
2613      gdb_2614                      C#CCOCC#C      11.62817    1.057240    0.981010   1.3985   63.07 -0.2612  0.0115  0.2727  1107.8038  0.097853 -307.223588 -307.215582 -307.214638 -307.256147  27.448 -1303.172413 -1309.703527 -1316.815714 -1219.344741
2614      gdb_2615                      C#CCOCC#N      11.74047    1.060980    0.985060   4.4400   58.01 -0.2789 -0.0091  0.2698  1078.9803  0.087595 -323.328581 -323.320942 -323.319998 -323.361001  25.362 -1220.452294 -1226.324523 -1232.843714 -1142.914772
2615      gdb_2616                    C(CC#N)CC#N      12.29481    0.949720    0.896240   3.8228   58.96 -0.3310  0.0031  0.3341  1162.5027  0.101944 -303.533472 -303.526024 -303.525080 -303.565675  24.897 -1336.752302 -1343.632938 -1350.745125 -1252.341047
2616      gdb_2617                    C(C#N)NCC#N      12.11759    1.012160    0.946980   4.2784   56.06 -0.2796 -0.0138  0.2658  1098.8922  0.090318 -319.560814 -319.553465 -319.552520 -319.592953  24.182 -1205.305482 -1211.359061 -1217.877625 -1127.231440
2617      gdb_2618                    C(C#N)OCC#N      11.90423    1.063340    0.988290   5.1013   52.92 -0.3151 -0.0299  0.2853  1051.3853  0.077278 -339.431591 -339.424302 -339.423358 -339.463878  23.350 -1136.487825 -1141.690502 -1147.616697 -1065.244218
2618      gdb_2619                     C#CCC#CC=O      13.06288    0.955670    0.895390   3.2314   62.92 -0.2698 -0.0651  0.2048  1169.9158  0.075275 -306.054267 -306.046561 -306.045617 -306.087304  25.159 -1197.264582 -1202.206843 -1208.133038 -1127.107820
2619      gdb_2620                   C(C#CC=O)C#N      13.61362    0.954210    0.896620   1.7679   57.74 -0.2835 -0.0801  0.2034  1142.9084  0.064964 -322.158791 -322.151462 -322.150518 -322.191531  23.127 -1114.250161 -1118.539813 -1123.873012 -1050.284404
2620      gdb_2621                     C#CC#CCC=O      15.96205    0.912020    0.875850   1.8692   68.96 -0.2500 -0.0424  0.2075  1195.3475  0.075151 -306.070291 -306.062773 -306.061829 -306.102582  25.310 -1207.319786 -1212.380018 -1218.306213 -1136.694903
2621      gdb_2622                   C(C=O)C#CC#N      16.37067    0.908040    0.873020   3.1893   61.99 -0.2805 -0.0635  0.2170  1170.3131  0.064939 -322.169100 -322.161967 -322.161023 -322.201251  23.063 -1120.719151 -1125.131795 -1130.464994 -1056.383791
2622      gdb_2623                   C(C=O)C#CC=O      15.76239    0.866510    0.843110   2.2464   59.31 -0.2734 -0.0722  0.2012  1229.3295  0.074984 -343.235457 -343.227698 -343.226754 -343.269283  24.120 -1174.287085 -1179.195460 -1185.121655 -1104.369404
2623      gdb_2624                      N=COCCC#C      19.33662    0.932850    0.899910   2.9254   62.44 -0.2664  0.0171  0.2835  1200.4852  0.111360 -324.536694 -324.528545 -324.527601 -324.570703  26.960 -1350.702455 -1358.031760 -1365.736943 -1260.791083
2624      gdb_2625                      N=COCCC#N      19.92583    0.932520    0.900870   2.3283   57.49 -0.2805  0.0045  0.2850  1171.6360  0.101030 -340.643340 -340.635554 -340.634609 -340.677020  24.920 -1269.019608 -1275.687519 -1282.799078 -1185.279160
2625      gdb_2626                      C#CCCCC=O      12.47598    0.886690    0.856810   2.2470   64.49 -0.2532 -0.0259  0.2274  1259.0437  0.122181 -308.496367 -308.488128 -308.487184 -308.529770  27.936 -1474.001071 -1482.163080 -1490.461259 -1377.332054
2626      gdb_2627                    C(CC=O)CC#N      12.94693    0.883070    0.855330   2.7686   59.33 -0.2655 -0.0377  0.2278  1232.5847  0.111941 -324.603913 -324.596044 -324.595099 -324.637147  25.840 -1392.882982 -1400.387990 -1408.092545 -1302.485291
2627      gdb_2628                      C#CCNCC=O       6.74947    1.175760    1.039420   2.5044   59.93 -0.2484 -0.0279  0.2205  1055.7236  0.111045 -324.530718 -324.522704 -324.521760 -324.563884  27.149 -1346.952461 -1354.366480 -1362.071663 -1256.512099
2628      gdb_2629                    C(C=O)NCC#N      14.81852    0.917120    0.881270   2.3616   56.07 -0.2661 -0.0428  0.2233  1184.4021  0.100399 -340.635024 -340.627255 -340.626311 -340.668053  25.201 -1263.801243 -1270.479822 -1277.592009 -1179.652287
2629      gdb_2630                      C#CCOCC=O      15.48072    0.955730    0.910410   2.5637   57.40 -0.2616 -0.0322  0.2294  1165.3498  0.097540 -344.404557 -344.396448 -344.395504 -344.437946  26.440 -1280.056237 -1286.522089 -1293.634276 -1196.493373
2630      gdb_2631                    C(C=O)OCC#N      15.68468    0.957070    0.912370   2.8547   52.47 -0.2744 -0.0445  0.2299  1136.8354  0.087246 -360.508895 -360.501149 -360.500205 -360.542098  24.416 -1196.925099 -1202.729558 -1209.248749 -1119.622893
2631      gdb_2632                      C#CCCNC=O       7.68126    1.215180    1.121690   3.6158   60.58 -0.2544  0.0225  0.2769  1006.1753  0.112152 -324.569009 -324.561059 -324.560115 -324.602000  27.132 -1370.980408 -1378.434588 -1386.139771 -1280.430232
2632      gdb_2633                    C(CNC=O)C#N       7.63245    1.251580    1.143320   5.3992   55.48 -0.2713  0.0073  0.2785   963.0979  0.101931 -340.676668 -340.669125 -340.668181 -340.709143  25.063 -1289.933228 -1296.753624 -1303.865811 -1205.436631
2633      gdb_2634                      C#CCCOC=O      15.36347    0.960610    0.956610   3.4488   57.61 -0.2789  0.0011  0.2800  1133.2561  0.099399 -344.440065 -344.432332 -344.431387 -344.472938  25.810 -1302.337826 -1309.039622 -1316.151182 -1218.451168
2634      gdb_2635                    C(COC=O)C#N      15.94023    0.955680    0.950490   0.4477   52.78 -0.2985 -0.0124  0.2861  1110.9398  0.089019 -360.545832 -360.538439 -360.537495 -360.578559  23.808 -1220.103399 -1226.129368 -1232.648559 -1142.502499
2635      gdb_2636                      N=COCCC=O      18.33516    0.873670    0.860850   2.7455   57.84 -0.2634 -0.0367  0.2267  1243.9651  0.111147 -361.712098 -361.703946 -361.703002 -361.746479  25.827 -1324.094191 -1331.420986 -1339.126169 -1234.160228
2636      gdb_2637                    C(CC=O)CC=O      13.60257    0.826350    0.816070   0.5442   59.68 -0.2532 -0.0370  0.2161  1304.5407  0.121977 -345.673444 -345.665157 -345.664213 -345.707696  26.768 -1448.442629 -1456.573891 -1464.872070 -1352.050344
2637      gdb_2638                    C(CNC=O)C=O       7.78990    1.146620    1.060530   3.3895   55.85 -0.2518 -0.0289  0.2229  1036.6410  0.112092 -361.745554 -361.737602 -361.736658 -361.779303  25.916 -1345.088132 -1352.540429 -1360.245612 -1254.757584
2638      gdb_2639                    C(COC=O)C=O      12.14742    0.938060    0.916340   2.2795   53.02 -0.2693 -0.0434  0.2258  1159.1455  0.099152 -381.615289 -381.607503 -381.606559 -381.649085  24.716 -1275.616610 -1282.284521 -1289.396708 -1192.053119
2639      gdb_2640                    C(C=O)NCC=O      17.58451    0.840110    0.820490   0.5827   56.04 -0.2571 -0.0428  0.2142  1274.9805  0.110458 -361.708121 -361.699950 -361.699006 -361.741978  26.217 -1321.598587 -1328.913460 -1336.618643 -1231.335810
2640      gdb_2641                    C(C=O)OCC=O      19.97251    0.872790    0.845110   0.4809   52.10 -0.2633 -0.0414  0.2219  1227.0498  0.097123 -381.584942 -381.576709 -381.575764 -381.619217  25.501 -1256.573595 -1262.961009 -1270.072568 -1173.310681
2641      gdb_2642                     CC#CC#CC#C     159.93458    0.783440    0.783440   1.5732   92.34 -0.2323 -0.0452  0.1871  1373.6247  0.075867 -268.917900 -268.910170 -268.909226 -268.948997  26.267 -1248.368915 -1253.296743 -1259.222938 -1177.250810
2642      gdb_2643                     CC#CC#CC#N     159.61988    0.782570    0.782570   6.3203   82.74 -0.2665 -0.0718  0.1947  1344.4327  0.065892 -285.016369 -285.009105 -285.008161 -285.047272  23.786 -1161.554927 -1165.885994 -1171.219193 -1096.692459
2643      gdb_2644                     CC#CC#CC=O      38.60765    0.776930    0.765250   4.6751   78.37 -0.2579 -0.0807  0.1772  1390.2566  0.075774 -306.081547 -306.073550 -306.072606 -306.117159  24.939 -1214.383027 -1219.142683 -1225.068878 -1145.842102
2644      gdb_2645                      CC#CCC#CC       7.10642    0.942540    0.845230   0.2910   73.30 -0.2384  0.0491  0.2875  1354.1388  0.122038 -271.336383 -271.327125 -271.326180 -271.373400  29.477 -1510.285524 -1517.808729 -1526.106281 -1416.140348
2645      gdb_2646                      CC#CCCC#C      19.38515    0.849910    0.826660   0.8570   72.41 -0.2467  0.0457  0.2925  1344.9928  0.122228 -271.330291 -271.321533 -271.320589 -271.365191  29.266 -1506.462739 -1514.299699 -1522.597878 -1410.989127
2646      gdb_2647                      CC#CCCC#N      19.31727    0.851670    0.828240   4.3643   67.09 -0.2613  0.0264  0.2878  1313.7438  0.111997 -287.438379 -287.429997 -287.429052 -287.473044  27.168 -1425.684760 -1432.868483 -1440.573039 -1336.441058
2647      gdb_2648                      CC#CCCC=O      14.89978    0.818490    0.797940   2.8287   67.23 -0.2453 -0.0257  0.2196  1379.1767  0.121992 -308.507004 -308.498208 -308.497264 -308.542643  28.131 -1480.675884 -1488.488371 -1496.786550 -1385.409978
2648      gdb_2649                      CC#CCNC=O      10.51744    0.954710    0.944420   4.0123   64.08 -0.2463  0.0259  0.2722  1211.6283  0.111948 -324.577279 -324.568791 -324.567847 -324.612808  27.213 -1376.169908 -1383.286487 -1390.991670 -1287.212349
2649      gdb_2650                      CC#CCOC=N       6.01897    1.180470    1.024870   3.9101   64.08 -0.2602  0.0200  0.2803  1112.7914  0.111412 -324.543443 -324.535004 -324.534059 -324.578474  27.049 -1354.937513 -1362.084841 -1369.789396 -1265.667455
2650      gdb_2651                      CC#CCOC=O       6.49441    1.132600    1.002350   4.3241   59.65 -0.2675  0.0018  0.2694  1114.1122  0.099140 -344.446747 -344.438486 -344.437542 -344.481848  26.059 -1306.530841 -1312.901313 -1320.013500 -1224.042273
2651      gdb_2652                      CN=COCC#C      19.68100    0.951610    0.918100   2.8308   65.20 -0.2535  0.0143  0.2679  1212.9401  0.110223 -324.525580 -324.517269 -324.516325 -324.559569  27.529 -1343.728320 -1350.955968 -1358.661151 -1253.804398
2652      gdb_2653                      CN=COCC#N       6.67807    1.259770    1.112400   3.2336   58.72 -0.2700 -0.0036  0.2665  1016.6451  0.100151 -340.631134 -340.623369 -340.622425 -340.664052  25.460 -1261.360233 -1268.041322 -1275.153509 -1177.141623
2653      gdb_2654                      CN=COCC=O      19.87806    0.886340    0.870930   2.6389   59.58 -0.2611 -0.0407  0.2204  1261.2558  0.109902 -361.706503 -361.698175 -361.697231 -361.740878  26.558 -1320.583278 -1327.799631 -1335.504814 -1230.645550
2654      gdb_2655                      CC#CC#CCO      22.60627    0.760460    0.742540   1.2171   77.05 -0.2290 -0.0129  0.2161  1474.0311  0.099342 -307.265351 -307.256761 -307.255817 -307.301153  27.610 -1329.379072 -1335.543720 -1342.655907 -1247.586411
2655      gdb_2656                      CCC#CC#CC      18.06148    0.774550    0.753110   0.1173   84.47 -0.2254  0.0015  0.2269  1516.5701  0.123048 -271.351786 -271.343016 -271.342072 -271.387292  28.915 -1519.951045 -1527.780475 -1536.078654 -1424.857703
2656      gdb_2657                      CCC#CCC#C       7.90373    0.968040    0.924940   0.7323   70.95 -0.2476  0.0425  0.2901  1259.2654  0.122515 -271.324234 -271.315706 -271.314762 -271.358919  29.128 -1502.661917 -1510.643204 -1518.941383 -1407.053391
2657      gdb_2658                      CCC#CCC#N       7.75423    0.982870    0.932130   4.0738   66.07 -0.2682  0.0213  0.2895  1223.1643  0.112252 -287.431740 -287.423583 -287.422639 -287.466540  27.030 -1421.518728 -1428.843641 -1436.548824 -1332.359739
2658      gdb_2659                      C#CCC#CCO       9.50360    0.935540    0.898080   1.4386   63.88 -0.2507  0.0270  0.2778  1229.4204  0.098783 -307.238509 -307.230159 -307.229215 -307.272662  27.893 -1312.535475 -1318.850726 -1325.962913 -1229.708052
2659      gdb_2660                    C(C#CCO)C#N       9.86431    0.934690    0.899450   4.0288   58.96 -0.2686  0.0091  0.2777  1201.1335  0.088504 -323.345473 -323.337497 -323.336553 -323.379340  25.811 -1231.052176 -1236.712935 -1243.232126 -1154.422660
2660      gdb_2661                      CCC#CCC=O      11.03888    0.855560    0.844200   2.8337   67.14 -0.2457 -0.0266  0.2190  1343.8450  0.122262 -308.506421 -308.497822 -308.496878 -308.542563  28.031 -1480.310046 -1488.246153 -1496.544332 -1385.359777
2661      gdb_2662                    C(C=O)C#CCO      11.93188    0.846080    0.832820   2.0238   59.76 -0.2539 -0.0331  0.2209  1294.1033  0.098908 -344.423318 -344.415038 -344.414094 -344.457951  26.652 -1291.828933 -1298.187482 -1305.299669 -1209.046691
2662      gdb_2663                      COC=NCC#C       5.57057    1.403210    1.136730   2.6799   62.40 -0.2500  0.0199  0.2699   997.3095  0.110720 -324.528297 -324.520058 -324.519114 -324.561474  27.555 -1345.433262 -1352.706091 -1360.411274 -1254.999802
2663      gdb_2664                      COC=NCC#N       5.70895    1.419070    1.152930   1.9433   57.80 -0.2696  0.0013  0.2708   965.7566  0.100458 -340.636306 -340.628407 -340.627463 -340.669428  25.490 -1264.605710 -1271.202712 -1278.314899 -1180.515111
2664      gdb_2665                      CCN=CNC=O       6.61268    1.251170    1.065930   1.8765   64.35 -0.2511 -0.0171  0.2340  1063.4638  0.124772 -341.867138 -341.859401 -341.858457 -341.899404  26.751 -1409.112248 -1417.588012 -1425.886191 -1311.113540
2665      gdb_2666                      CCN=COC=O      11.72045    1.100900    1.023280   4.2459   58.16 -0.2646 -0.0243  0.2403  1092.5114  0.111501 -361.734339 -361.726517 -361.725573 -361.766972  26.043 -1338.050618 -1345.584491 -1353.289674 -1247.019770
2666      gdb_2667                      COC=NCC=O      12.01043    0.929050    0.915670   4.0775   59.52 -0.2425 -0.0217  0.2208  1218.5948  0.110260 -361.708021 -361.699687 -361.698743 -361.742241  26.479 -1321.535837 -1328.748425 -1336.453608 -1231.500845
2667      gdb_2668                      CCCC#CC#C      18.22343    0.830660    0.806310   1.3471   79.35 -0.2398 -0.0084  0.2314  1383.0279  0.122892 -271.339346 -271.331067 -271.330123 -271.371946  29.032 -1512.144833 -1520.282370 -1528.580549 -1415.227950
2668      gdb_2669                      CCCC#CC#N      18.25553    0.830750    0.806470   5.4547   72.16 -0.2828 -0.0362  0.2467  1352.4832  0.112825 -287.440436 -287.432572 -287.431627 -287.472890  26.663 -1426.975546 -1434.484319 -1442.188874 -1336.344421
2669      gdb_2670                      COCC#CC#C      22.56192    0.860120    0.837280   1.5828   72.59 -0.2447 -0.0235  0.2212  1304.3940  0.098912 -307.244627 -307.236613 -307.235668 -307.277000  27.170 -1316.374575 -1322.900669 -1330.012228 -1232.430186
2670      gdb_2671                      COCC#CC#N      22.46724    0.860550    0.837560   5.5737   65.18 -0.2798 -0.0517  0.2281  1274.1931  0.088748 -323.344105 -323.336471 -323.335527 -323.376365  24.905 -1230.193744 -1236.069111 -1242.588302 -1152.555820
2671      gdb_2672                      C#CC#CCCO      20.36739    0.831030    0.806460   1.5608   71.27 -0.2428 -0.0122  0.2306  1316.7682  0.099537 -307.259167 -307.251131 -307.250187 -307.291521  27.659 -1325.498556 -1332.010844 -1339.123031 -1241.542244
2672      gdb_2673                    C(CO)C#CC#N      20.45613    0.830790    0.806390   4.9516   64.25 -0.2863 -0.0404  0.2459  1286.7502  0.089360 -323.359825 -323.352178 -323.351234 -323.392057  25.367 -1240.058185 -1245.925395 -1252.444586 -1162.402692
2673      gdb_2674                      CCCC#CC=O      17.85427    0.794450    0.771450   4.0910   69.44 -0.2625 -0.0571  0.2054  1425.7222  0.122698 -308.505512 -308.496962 -308.496017 -308.540212  27.774 -1479.739641 -1487.706495 -1496.004046 -1383.884503
2674      gdb_2675                      COCC#CC=O      20.92960    0.826670    0.803300   3.8342   62.89 -0.2685 -0.0629  0.2057  1339.6106  0.098721 -344.411146 -344.402908 -344.401963 -344.444747  25.994 -1284.190893 -1290.575797 -1297.687357 -1200.761062
2675      gdb_2676                    C(CO)C#CC=O      19.62795    0.795200    0.771570   4.3058   61.77 -0.2653 -0.0600  0.2053  1356.4654  0.099298 -344.425164 -344.416864 -344.415920 -344.459221  26.473 -1292.987315 -1299.333313 -1306.445500 -1209.843627
2676      gdb_2677                       CCC#CCCO      14.00689    0.781160    0.753710   1.4285   69.86 -0.2419  0.0575  0.2994  1496.5046  0.146553 -309.693760 -309.684636 -309.683692 -309.729650  30.404 -1597.524335 -1606.908104 -1616.392275 -1489.044972
2677      gdb_2678                       CCC#CCOC      11.15078    0.829560    0.818740   0.9218   71.03 -0.2421  0.0417  0.2839  1447.2583  0.145974 -309.680641 -309.671565 -309.670620 -309.716034  29.903 -1589.292044 -1598.705934 -1608.189478 -1480.500809
2678      gdb_2679                       CCCC#CCC      13.10732    0.780480    0.753740   0.0934   77.59 -0.2386  0.0602  0.2988  1568.0043  0.169978 -273.773408 -273.764081 -273.763137 -273.809351  31.679 -1783.837405 -1794.871523 -1805.541686 -1662.276361
2679      gdb_2680                       CCCC#CCO      10.92451    0.791460    0.778440   1.2521   70.34 -0.2407  0.0378  0.2785  1483.1518  0.146260 -309.688189 -309.679054 -309.678110 -309.723696  30.450 -1594.028482 -1603.405349 -1612.889520 -1485.308783
2680      gdb_2681                       COCC#CCO      12.89712    0.811000    0.806000   1.3425   63.98 -0.2508  0.0307  0.2814  1406.0669  0.122265 -345.595021 -345.586164 -345.585219 -345.629545  28.664 -1399.231491 -1407.005072 -1415.302624 -1303.009888
2681      gdb_2682                     C(CO)C#CCO      10.89808    0.805080    0.780900   1.8587   62.67 -0.2452  0.0351  0.2802  1403.4063  0.122841 -345.608456 -345.599538 -345.598593 -345.643629  29.172 -1407.662074 -1415.397378 -1423.694929 -1311.847725
2682      gdb_2683                       CCCN=COC       7.89908    1.010690    0.916430   2.8928   68.61 -0.2421  0.0279  0.2700  1281.9666  0.158042 -326.971392 -326.962327 -326.961383 -327.005753  30.223 -1622.794122 -1633.102840 -1643.180007 -1506.361710
2683      gdb_2684                       CCN=COCC       6.23053    1.134970    1.050780   2.8623   68.65 -0.2422  0.0325  0.2747  1177.6810  0.158206 -326.976670 -326.967955 -326.967011 -327.010490  30.067 -1626.106115 -1636.634461 -1646.711628 -1509.334220
2684      gdb_2685                       COC=NCCO       9.04668    1.012940    0.959110   4.5781   62.70 -0.2469  0.0106  0.2575  1202.5444  0.135200 -362.899149 -362.890643 -362.889698 -362.933235  28.231 -1441.127757 -1450.009519 -1458.900067 -1337.637717
2685      gdb_2686                       CC#CCCCO      11.33201    0.793100    0.755100   1.2395   69.68 -0.2409  0.0626  0.3035  1480.7669  0.145999 -309.693494 -309.684126 -309.683182 -309.729923  30.645 -1597.357417 -1606.588075 -1616.072246 -1489.216281
2686      gdb_2687                       CCCCC#CC      10.57506    0.793780    0.755560   0.1289   77.09 -0.2394  0.0648  0.3042  1545.7379  0.169450 -273.774103 -273.764541 -273.763597 -273.810299  31.904 -1784.273523 -1795.160177 -1805.830340 -1662.871240
2687      gdb_2688                       CCOCC#CC      10.77854    0.868760    0.820450   0.7785   70.90 -0.2413  0.0430  0.2843  1417.4841  0.145323 -309.686648 -309.677328 -309.676384 -309.723916  30.209 -1593.061491 -1602.322269 -1611.806440 -1485.446835
2688      gdb_2689                       CC#CCCOC      12.40115    0.827050    0.790670   1.1704   70.21 -0.2435  0.0616  0.3050  1445.3160  0.145821 -309.687078 -309.677815 -309.676870 -309.722870  30.057 -1593.331320 -1602.627866 -1612.111409 -1484.790460
2689      gdb_2690                       CCCOC=NC      16.65765    0.843810    0.819490   2.8736   69.95 -0.2451  0.0279  0.2730  1428.9800  0.157851 -326.977685 -326.968614 -326.967669 -327.012319  30.143 -1626.743036 -1637.047989 -1647.124529 -1510.481934
2690      gdb_2691                       CN=COCCO       9.32709    1.020400    0.964640   2.6277   62.32 -0.2554  0.0191  0.2745  1201.8264  0.134950 -362.899954 -362.891472 -362.890528 -362.933845  28.430 -1441.632902 -1450.529724 -1459.420899 -1338.020498
2691      gdb_2692                       CCCCCC#C      13.55506    0.812970    0.785500   0.8418   74.26 -0.2576  0.0590  0.3166  1453.9336  0.169602 -273.763107 -273.754104 -273.753160 -273.796843  31.737 -1777.373434 -1788.610866 -1799.281029 -1654.427479
2692      gdb_2693                       CCCCCC#N      13.80667    0.812430    0.785860   4.2049   69.24 -0.3144  0.0380  0.3523  1423.1874  0.159492 -289.872162 -289.863554 -289.862610 -289.905678  29.577 -1697.202257 -1707.798374 -1717.875541 -1580.495623
2693      gdb_2694                       CCCNCC#N      14.20577    0.860070    0.829110   4.2923   66.25 -0.2469  0.0233  0.2702  1348.6284  0.148123 -305.904722 -305.896238 -305.895294 -305.938123  28.813 -1569.029779 -1578.814527 -1588.298698 -1458.628355
2694      gdb_2695                       CCCOCC#C      14.13723    0.899440    0.863830   1.2481   67.87 -0.2544  0.0347  0.2890  1321.3065  0.145435 -309.674485 -309.665707 -309.664763 -309.708151  30.040 -1585.429099 -1595.029987 -1604.514158 -1475.554156
2695      gdb_2696                       CCCOCC#N      14.29715    0.900430    0.865370   4.6235   62.88 -0.2818  0.0112  0.2930  1291.5372  0.135191 -325.780603 -325.772191 -325.771247 -325.814119  27.975 -1503.414928 -1512.356303 -1521.247478 -1399.823232
2696      gdb_2697                       CCOCCC#C      15.24560    0.891440    0.860280   1.0575   67.72 -0.2563  0.0554  0.3118  1319.4890  0.145656 -309.681264 -309.672505 -309.671560 -309.714859  30.037 -1589.682982 -1599.295793 -1608.779336 -1479.763486
2697      gdb_2698                       CCOCCC#N      15.52552    0.890990    0.860780   3.9380   62.80 -0.2722  0.0335  0.3056  1289.9834  0.135410 -325.789398 -325.781000 -325.780056 -325.822834  27.958 -1508.933869 -1517.884030 -1526.775205 -1405.291973
2698      gdb_2699                       COCCCC#C      14.94312    0.856160    0.826440   1.4662   67.59 -0.2551  0.0568  0.3119  1353.7607  0.145784 -309.675176 -309.666397 -309.665453 -309.708791  29.958 -1585.862708 -1595.462968 -1604.947139 -1475.955761
2699      gdb_2700                       COCCCC#N      15.29280    0.855360    0.826760   4.7237   62.62 -0.2675  0.0355  0.3030  1323.7647  0.135647 -325.783642 -325.775253 -325.774309 -325.817052  27.808 -1505.321927 -1514.277736 -1523.168911 -1401.663716
2700      gdb_2701                       C#CCCCCO      14.57341    0.813320    0.785280   1.3944   66.84 -0.2594  0.0554  0.3149  1386.7470  0.146161 -309.682996 -309.674188 -309.673244 -309.716593  30.476 -1590.769828 -1600.351890 -1609.836061 -1480.851587
2701      gdb_2702                     C(CCO)CC#N      14.86585    0.812870    0.785720   3.8682   61.86 -0.2758  0.0347  0.3105  1355.9803  0.136033 -325.791830 -325.783423 -325.782478 -325.825195  28.313 -1510.459971 -1519.404484 -1528.295032 -1406.773522
2702      gdb_2703                     C(CO)NCC#N       7.44271    1.077080    0.985970   4.8731   58.90 -0.2443  0.0265  0.2708  1123.1488  0.124981 -341.826906 -341.818832 -341.817888 -341.859866  27.325 -1383.866305 -1392.130599 -1400.428778 -1286.303089
2703      gdb_2704                       C#CCOCCO       7.09617    1.151840    1.038030   2.0413   60.22 -0.2646  0.0249  0.2895  1088.4766  0.122645 -345.597175 -345.588972 -345.588028 -345.630283  28.265 -1400.583145 -1408.767118 -1417.065297 -1303.472990
2704      gdb_2705                     C(COCC#N)O       7.22258    1.146130    1.036470   3.8926   55.33 -0.2773  0.0018  0.2792  1065.4642  0.112302 -361.702346 -361.694481 -361.693536 -361.735305  26.286 -1317.974723 -1325.481613 -1333.186169 -1227.148443
2705      gdb_2706                       CCCCCC=O      13.06975    0.767810    0.755430   2.8520   69.58 -0.2476 -0.0186  0.2290  1499.9313  0.169500 -310.940708 -310.931691 -310.930747 -310.975210  30.512 -1752.143807 -1763.371826 -1774.041989 -1629.422500
2706      gdb_2707                       CCCCNC=O       7.53656    0.966340    0.928570   3.6880   66.14 -0.2490  0.0345  0.2835  1271.4557  0.159622 -327.013034 -327.004349 -327.003405 -327.047326  29.588 -1648.924852 -1659.472023 -1669.549190 -1532.449142
2707      gdb_2708                       CCCCOC=O      10.34757    0.880580    0.854030   4.2327   62.71 -0.2765  0.0100  0.2865  1331.5632  0.146720 -346.884834 -346.876296 -346.875352 -346.918999  28.467 -1580.749137 -1590.499999 -1599.984170 -1470.931297
2708      gdb_2709                       CCCOCC=O      16.49141    0.829700    0.805820   2.9650   62.45 -0.2560 -0.0267  0.2293  1386.6621  0.145075 -346.855643 -346.846741 -346.845797 -346.890211  29.062 -1562.431522 -1571.953971 -1581.438142 -1452.866568
2709      gdb_2710                       CCOCCC=O      14.53074    0.837850    0.821720   2.9148   63.13 -0.2534 -0.0250  0.2284  1367.0336  0.145428 -346.857432 -346.848635 -346.847691 -346.891883  28.869 -1563.554135 -1573.142473 -1582.626644 -1453.915763
2710      gdb_2711                       COCCCC=O      14.79627    0.803740    0.790710   3.0473   63.00 -0.2517 -0.0215  0.2302  1400.3342  0.145639 -346.853173 -346.844374 -346.843430 -346.887557  28.752 -1560.881574 -1570.468657 -1579.952828 -1451.201159
2711      gdb_2712                       COCCNC=O       8.68074    1.100670    1.046670   3.9112   59.76 -0.2485  0.0346  0.2830  1108.1540  0.136001 -362.928160 -362.919857 -362.918913 -362.961983  27.606 -1459.332420 -1468.341567 -1477.232742 -1355.677346
2712      gdb_2713                       COCCOC=N       4.44897    1.568180    1.239310   3.7958   60.07 -0.2540  0.0329  0.2869   965.0171  0.135377 -362.894239 -362.885974 -362.885030 -362.927684  27.588 -1438.046688 -1447.079680 -1455.970855 -1334.154415
2713      gdb_2714                       COCCOC=O       4.51416    1.572020    1.244780   4.5915   55.47 -0.2703  0.0150  0.2853   942.0323  0.123175 -382.798099 -382.790034 -382.789090 -382.831299  26.580 -1389.988911 -1398.258852 -1406.557031 -1292.680463
2714      gdb_2715                     C(CCO)CC=O      14.07064    0.766600    0.753620   3.0820   62.20 -0.2496 -0.0205  0.2290  1432.3632  0.146052 -346.860404 -346.851587 -346.850643 -346.894764  29.247 -1565.419092 -1574.994879 -1584.479050 -1455.723616
2715      gdb_2716                     C(CNC=O)CO       8.31652    0.948860    0.914890   3.3611   58.96 -0.2510  0.0328  0.2838  1222.2008  0.136106 -362.932378 -362.923870 -362.922926 -362.966671  28.337 -1461.979253 -1470.859761 -1479.750936 -1358.619108
2716      gdb_2717                       OCCCOC=N      17.06369    0.822810    0.796680   4.7059   60.46 -0.2605  0.0222  0.2827  1360.9697  0.135215 -362.899677 -362.890941 -362.889997 -362.934562  28.327 -1441.459082 -1450.196517 -1459.087692 -1338.470422
2717      gdb_2718                     C(CO)COC=O      10.97899    0.881200    0.854210   5.1011   55.52 -0.2783  0.0081  0.2864  1267.3873  0.123202 -382.803358 -382.795011 -382.794067 -382.837443  27.209 -1393.288981 -1401.381964 -1409.680143 -1296.535878
2718      gdb_2719                     C(COCC=O)O       8.53743    1.019450    0.948520   1.9188   55.01 -0.2633 -0.0346  0.2287  1157.7090  0.122190 -382.777508 -382.769156 -382.768212 -382.811570  27.361 -1377.067873 -1385.157719 -1393.455898 -1280.300338
2719      gdb_2720                        CCCCCCC      12.05905    0.720760    0.700660   0.0603   79.31 -0.2992  0.0910  0.3902  1707.5270  0.216981 -276.206318 -276.196560 -276.195616 -276.241061  34.275 -2054.807086 -2069.124959 -2082.167106 -1905.751108
2720      gdb_2721                        CCCCCCO      12.88146    0.719470    0.699070   1.3734   72.02 -0.2613  0.0815  0.3428  1637.1265  0.193562 -312.126342 -312.116795 -312.115851 -312.160938  32.999 -1868.288193 -1880.960738 -1892.816893 -1732.254910
2721      gdb_2722                        CCCCCOC      13.56490    0.753060    0.732940   0.9602   72.75 -0.2495  0.0900  0.3395  1600.4792  0.193179 -312.119261 -312.109727 -312.108783 -312.153914  32.495 -1863.844802 -1876.525504 -1888.381659 -1727.847287
2722      gdb_2723                        CCCCOCC      12.26849    0.792610    0.765780   0.9111   72.96 -0.2477  0.0913  0.3391  1556.5634  0.192997 -312.124533 -312.115001 -312.114056 -312.159241  32.611 -1867.153030 -1879.834986 -1891.690514 -1731.190027
2723      gdb_2724                        CCCOCCC      13.60466    0.792770    0.770660   0.8012   72.83 -0.2478  0.0917  0.3396  1554.0921  0.192972 -312.124574 -312.115003 -312.114059 -312.159319  32.650 -1867.178757 -1879.836241 -1891.692396 -1731.238973
2724      gdb_2725                        CCCOCCO       8.01396    0.961140    0.902190   2.2490   65.31 -0.2596  0.0845  0.3441  1311.4578  0.170138 -348.047609 -348.038588 -348.037644 -348.081975  30.883 -1682.549294 -1693.774175 -1704.444338 -1559.486622
2725      gdb_2726                        CCOCCCO      13.10376    0.791680    0.764410   2.2451   65.70 -0.2495  0.0784  0.3279  1488.8173  0.169512 -348.043668 -348.034323 -348.033379 -348.078309  31.350 -1680.076281 -1691.097849 -1701.768012 -1557.186174
2726      gdb_2727                        CCOCCOC      13.92568    0.830270    0.803350   0.1360   66.22 -0.2497  0.0864  0.3361  1453.3778  0.169159 -348.035847 -348.026493 -348.025549 -348.070595  30.882 -1675.168533 -1686.184454 -1696.854617 -1552.345569
2727      gdb_2728                        COCCCCO      14.60084    0.752100    0.731580   0.3886   65.49 -0.2509  0.0796  0.3305  1530.4480  0.169764 -348.039301 -348.029979 -348.029034 -348.073798  31.221 -1677.335950 -1688.371950 -1699.041486 -1554.355481
2728      gdb_2729                        COCCCOC      15.43624    0.788060    0.767860   2.0048   66.16 -0.2498  0.0870  0.3367  1496.2060  0.169340 -348.031230 -348.021914 -348.020970 -348.065825  30.719 -1672.271324 -1683.311090 -1693.981253 -1549.352351
2729      gdb_2730                      C(CCO)CCO      13.82238    0.717970    0.697280   2.6846   64.75 -0.2624  0.0775  0.3400  1567.0372  0.170131 -348.046236 -348.036897 -348.035953 -348.080684  31.727 -1681.687724 -1692.713058 -1703.383221 -1558.676508
2730      gdb_2731                      C(COCCO)O       5.74016    1.150700    1.099710   1.6142   57.86 -0.2670  0.0698  0.3369  1096.1744  0.147165 -383.969892 -383.961390 -383.960446 -384.003723  29.224 -1497.447945 -1507.220770 -1516.704941 -1387.164493
2731      gdb_2732                    N=C1OCC1C#C       4.81246    2.255860    1.672210   2.3399   57.31 -0.2693  0.0152  0.2844   713.9527  0.089623 -323.333263 -323.326811 -323.325867 -323.363743  23.328 -1223.390291 -1230.007374 -1236.526565 -1144.635402
2732      gdb_2733                    N=C1OCC1C#N       4.81945    2.294460    1.693600   4.1088   52.44 -0.2913 -0.0066  0.2848   688.7236  0.079309 -339.437849 -339.431769 -339.430825 -339.468119  21.266 -1140.414776 -1146.376112 -1152.302307 -1067.905484
2733      gdb_2734                    O=C1CCC1C#C       4.55073    2.229380    1.610750   2.7153   60.91 -0.2413 -0.0269  0.2144   745.5822  0.100042 -307.290176 -307.283364 -307.282420 -307.321128  24.766 -1344.956982 -1352.237342 -1359.349529 -1260.120903
2734      gdb_2735                    O=C1CCC1C#N       4.54498    2.262040    1.627760   5.1134   55.77 -0.2701 -0.0478  0.2223   721.2381  0.089818 -323.396217 -323.389779 -323.388835 -323.427013  22.635 -1262.894493 -1269.520360 -1276.039552 -1184.337896
2735      gdb_2736                    O=C1CNC1C#C       4.63006    2.263590    1.633140   2.5599   57.51 -0.2471 -0.0336  0.2135   724.1551  0.088707 -323.323781 -323.317150 -323.316206 -323.354477  23.930 -1217.440251 -1223.945009 -1230.464200 -1138.820903
2736      gdb_2737                    O=C1CNC1C#N       4.63730    2.293790    1.652130   5.2949   52.35 -0.2744 -0.0547  0.2197   699.7997  0.078403 -339.428557 -339.422289 -339.421345 -339.459050  21.891 -1134.583963 -1140.427326 -1146.353521 -1062.214605
2737      gdb_2738                    O=C1COC1C#C       4.57099    2.332730    1.701780   0.7097   53.81 -0.2579 -0.0430  0.2149   695.4405  0.076060 -343.202564 -343.196047 -343.195103 -343.233282  22.942 -1153.646431 -1159.334173 -1165.260368 -1081.778453
2738      gdb_2739                    O=C1COC1C#N       4.59359    2.359710    1.720930   3.6887   48.73 -0.2904 -0.0656  0.2248   672.0782  0.065691 -359.304956 -359.298799 -359.297855 -359.335457  20.939 -1069.294161 -1074.318626 -1079.651825 -1003.667388
2739      gdb_2740                    O=C1NCC1C#C       4.64919    2.281810    1.669830   3.6291   57.44 -0.2470  0.0227  0.2697   713.3676  0.089611 -323.359336 -323.352647 -323.351703 -323.390098  23.899 -1239.751334 -1246.219696 -1252.738887 -1161.173402
2740      gdb_2741                    O=C1NCC1C#N       4.67396    2.309990    1.687660   5.5643   52.43 -0.2768  0.0011  0.2778   689.3581  0.079407 -339.464817 -339.458528 -339.457584 -339.495329  21.765 -1157.337439 -1163.167625 -1169.093820 -1084.980004
2741      gdb_2742                    O=C1OCC1C#C       4.89006    2.257820    1.681140   3.6620   52.63 -0.2692 -0.0024  0.2668   696.9568  0.077691 -343.238086 -343.231809 -343.230865 -343.268454  22.263 -1175.936806 -1181.775150 -1187.701345 -1103.849199
2742      gdb_2743                    O=C1OCC1C#N       4.91617    2.285320    1.697180   4.2614   47.88 -0.3039 -0.0250  0.2789   673.4281  0.067380 -359.341296 -359.335393 -359.334449 -359.371449  20.201 -1092.097838 -1097.281690 -1102.614889 -1026.252691
2743      gdb_2744                    N=C1CCN1C=O       4.60652    2.546770    1.674950   4.5559   57.55 -0.2572 -0.0271  0.2301   704.6149  0.102631 -340.655390 -340.648900 -340.647956 -340.686019  22.750 -1276.581092 -1284.062254 -1291.174441 -1190.926113
2744      gdb_2745                    N=C1OCC1C=O       4.75968    2.291860    1.760060   2.0863   52.29 -0.2685 -0.0415  0.2270   687.8417  0.089771 -360.513668 -360.507291 -360.506347 -360.544494  22.032 -1199.920200 -1206.583718 -1213.102909 -1121.126405
2745      gdb_2746                    N=CN1CCC1=O       4.62071    2.473410    1.644740   5.1696   58.79 -0.2510 -0.0212  0.2298   720.2547  0.102495 -340.654517 -340.647928 -340.646984 -340.685339  22.936 -1276.033276 -1283.452315 -1290.564502 -1190.499407
2746      gdb_2747                    O=CC1CNC1=O       4.60155    2.307580    1.768740   3.1362   52.30 -0.2575 -0.0363  0.2212   685.6949  0.089807 -360.539435 -360.532833 -360.531889 -360.570504  22.576 -1216.089224 -1222.611553 -1229.130744 -1137.447914
2747      gdb_2748                    O=CC1COC1=O       4.84537    2.281360    1.768830   3.1806   47.80 -0.2765 -0.0518  0.2247   671.4939  0.077835 -380.417684 -380.411492 -380.410548 -380.448362  20.970 -1151.960314 -1157.851369 -1163.777564 -1079.811212
2748      gdb_2749                  C1CN(C1=O)C=O       4.64099    2.483200    1.651640   5.6401   53.59 -0.2588 -0.0391  0.2196   700.9928  0.090065 -360.552974 -360.546551 -360.545606 -360.583651  22.012 -1224.585069 -1231.219721 -1237.738285 -1145.697775
2749      gdb_2750                     CC1CCC1C#C       4.33012    2.172650    1.659820   0.7265   69.87 -0.2530  0.0494  0.3024   793.0309  0.147667 -272.544323 -272.536852 -272.535908 -272.575539  28.147 -1640.427125 -1650.848795 -1660.332966 -1529.270808
2750      gdb_2751                     CC1CCC1C#N       4.32357    2.217150    1.682730   4.1063   64.54 -0.3022  0.0285  0.3306   766.5848  0.137534 -288.653249 -288.646142 -288.645198 -288.684339  25.986 -1560.174999 -1569.935902 -1578.827077 -1455.316990
2751      gdb_2752                     CC1CNC1C#N       4.41408    2.274050    1.706950   4.5663   61.16 -0.2503  0.0152  0.2655   743.6559  0.126212 -304.689512 -304.682546 -304.681601 -304.720430  25.196 -1434.326187 -1443.286388 -1451.583939 -1335.737620
2752      gdb_2753                     CC1COC1C#C       3.99528    2.436260    1.730680   1.9423   62.45 -0.2527  0.0216  0.2743   744.0195  0.123705 -308.462299 -308.454929 -308.453985 -308.494280  26.355 -1452.623094 -1461.330409 -1469.628588 -1355.061760
2753      gdb_2754                     CC1COC1C#N       3.92793    2.520960    1.766590   4.2655   57.20 -0.2788 -0.0005  0.2783   716.7670  0.113423 -324.568212 -324.561222 -324.560278 -324.599669  24.349 -1370.480284 -1378.536872 -1386.242055 -1278.967508
2754      gdb_2755                     CC1OCC1C#C       4.27381    2.307100    1.707560   1.2521   62.49 -0.2505  0.0383  0.2888   747.5672  0.123684 -308.466840 -308.459490 -308.458546 -308.498633  26.432 -1455.472613 -1464.192478 -1472.490657 -1357.793307
2755      gdb_2756                     CC1OCC1C#N       4.24362    2.370950    1.737660   2.9068   57.48 -0.2688  0.0162  0.2850   720.6476  0.113438 -324.573866 -324.566881 -324.565937 -324.605498  24.323 -1374.028219 -1382.087945 -1389.793128 -1282.625258
2756      gdb_2757                     CN1CCC1C#N       4.41178    2.176350    1.580410   4.3813   62.45 -0.2393  0.0143  0.2536   780.6982  0.125589 -304.686259 -304.679244 -304.678299 -304.717258  25.092 -1432.284900 -1441.214353 -1449.511905 -1333.747162
2757      gdb_2758                     NC1CNC1C#N       4.49388    2.307380    1.731470   3.8063   57.92 -0.2486  0.0121  0.2607   718.4830  0.115451 -320.735225 -320.728399 -320.727454 -320.766088  24.700 -1314.407334 -1322.566206 -1330.270762 -1222.161629
2758      gdb_2759                     NC1COC1C#N       3.92029    2.599470    1.815940   3.3923   53.86 -0.2611 -0.0031  0.2580   686.8270  0.102749 -340.614465 -340.607735 -340.606791 -340.645368  23.859 -1250.900286 -1258.230846 -1265.343033 -1165.417245
2759      gdb_2760                     OC1CCC1C#C       3.70344    2.596580    1.838130   1.3838   62.46 -0.2532  0.0390  0.2922   717.7369  0.124524 -308.472272 -308.465278 -308.464334 -308.502955  26.553 -1458.881241 -1467.824500 -1476.122679 -1360.505400
2760      gdb_2761                     OC1CCC1C#N       3.70040    2.643690    1.858210   3.5437   57.27 -0.2787  0.0209  0.2996   695.4930  0.114188 -324.579850 -324.573162 -324.572218 -324.610462  24.543 -1377.783233 -1386.029329 -1393.734512 -1285.740213
2761      gdb_2762                     OC1CNC1C#N       4.58441    2.317200    1.743530   4.6699   54.37 -0.2601  0.0091  0.2692   701.7786  0.102626 -340.612805 -340.606107 -340.605162 -340.643702  23.888 -1249.858621 -1257.209261 -1264.320821 -1164.371815
2762      gdb_2763                     OC1COC1C#C       4.03936    2.532220    1.789460   2.6365   55.74 -0.2541  0.0219  0.2759   697.8529  0.099905 -344.382663 -344.375474 -344.374529 -344.414103  25.302 -1266.317555 -1273.360716 -1280.472275 -1181.531676
2763      gdb_2764                     OC1COC1C#N       4.24213    2.521120    1.803060   4.4044   50.60 -0.2842 -0.0072  0.2769   673.8994  0.089715 -360.490486 -360.483753 -360.482809 -360.521850  23.098 -1185.373286 -1191.813411 -1198.332602 -1106.917091
2764      gdb_2765                     CC1CCC1C=O       3.72207    2.263300    1.609620   2.9436   64.62 -0.2434 -0.0203  0.2230   802.9428  0.147698 -309.720334 -309.712874 -309.711929 -309.752146  26.966 -1614.199759 -1624.627704 -1634.111247 -1503.161414
2765      gdb_2766                     CC1CCN1C=O       4.68936    2.038850    1.533410   4.2351   62.93 -0.2389  0.0262  0.2652   810.2092  0.136931 -325.793131 -325.785780 -325.784836 -325.825029  25.765 -1511.276360 -1520.883523 -1529.774698 -1406.669355
2766      gdb_2767                     CC1COC1C=O       3.71781    2.553630    1.875200   3.6885   57.25 -0.2429 -0.0293  0.2136   715.9779  0.123705 -345.638357 -345.631107 -345.630162 -345.670291  25.082 -1426.425221 -1435.207209 -1443.504761 -1328.578370
2767      gdb_2768                     CC1OCC1C=O       4.18575    2.182680    1.612030   1.3071   57.60 -0.2491 -0.0339  0.2153   768.2383  0.123770 -345.642285 -345.634995 -345.634051 -345.674429  25.238 -1428.890076 -1437.646964 -1445.945143 -1331.175002
2768      gdb_2769                     CN1CCC1C=O       4.46999    2.000440    1.501090   2.8429   62.44 -0.2271 -0.0282  0.1990   822.1450  0.135753 -325.758113 -325.750714 -325.749770 -325.789880  26.070 -1489.302250 -1498.879293 -1507.770468 -1384.613041
2769      gdb_2770                     OC1CCC1C=O       3.95433    2.293390    1.654180   4.2177   57.65 -0.2414 -0.0156  0.2257   754.7821  0.124014 -345.645245 -345.637978 -345.637034 -345.676871  25.840 -1430.747503 -1439.518824 -1447.817003 -1332.707379
2770      gdb_2771                     OC1CNC1C=O       4.56569    2.118120    1.649450   3.5421   54.22 -0.2421 -0.0326  0.2096   743.6520  0.112975 -361.683558 -361.676566 -361.675622 -361.714981  24.770 -1306.185084 -1314.239789 -1321.944972 -1214.394950
2771      gdb_2772                     OC1COC1C=O       3.63293    2.982960    1.988000   1.5786   49.87 -0.2547 -0.0524  0.2023   646.3751  0.100932 -381.565314 -381.558705 -381.557761 -381.596275  23.308 -1244.256848 -1251.663337 -1258.775524 -1158.914369
2772      gdb_2773                     CN=C1OCC1C       4.82584    2.029970    1.547090   2.0436   63.80 -0.2464  0.0327  0.2791   827.0637  0.136221 -325.776001 -325.768288 -325.767344 -325.808159  26.615 -1500.527131 -1509.907136 -1518.798311 -1396.083278
2773      gdb_2774                     CN=C1OCC1N       4.94087    2.020760    1.540150   0.8448   60.20 -0.2412  0.0239  0.2651   807.3154  0.125535 -341.818686 -341.811117 -341.810173 -341.850638  26.145 -1378.708182 -1387.289367 -1395.587546 -1280.512436
2774      gdb_2775                     CN=C1OCC1O       5.01284    2.064680    1.571910   0.7173   56.55 -0.2558  0.0172  0.2730   779.0213  0.112496 -361.696319 -361.688763 -361.687818 -361.728452  25.460 -1314.192726 -1321.893517 -1329.598072 -1222.848124
2775      gdb_2776                     CCC1CCC1=O       4.15621    2.154580    1.528500   2.6018   64.71 -0.2364 -0.0172  0.2193   831.9988  0.147537 -309.735874 -309.728336 -309.727392 -309.767751  27.271 -1623.951249 -1634.330248 -1643.814419 -1512.953692
2776      gdb_2777                     CCC1CNC1=O       4.11740    2.275840    1.579660   3.4796   61.38 -0.2443  0.0362  0.2804   794.2417  0.137127 -325.805865 -325.798451 -325.797507 -325.837512  26.418 -1519.267060 -1528.834690 -1537.725865 -1414.502550
2777      gdb_2778                     CCC1COC1=N       4.22462    2.228640    1.572250   2.4244   61.72 -0.2618  0.0278  0.2896   798.2759  0.137190 -325.781815 -325.774633 -325.773689 -325.813203  25.871 -1504.175469 -1513.888680 -1522.779855 -1399.248434
2778      gdb_2779                     CCC1COC1=O       4.28002    2.248380    1.588560   3.9218   56.77 -0.2707  0.0098  0.2805   778.5544  0.125233 -345.686524 -345.679500 -345.678556 -345.717833  24.829 -1456.650447 -1465.574252 -1473.872431 -1358.411403
2779      gdb_2780                     CCC1NCC1=O       4.75231    1.913860    1.456430   2.4980   61.68 -0.2420 -0.0236  0.2184   846.4641  0.136226 -325.773675 -325.766275 -325.765331 -325.805427  26.494 -1499.067545 -1508.643960 -1517.535135 -1394.368924
2780      gdb_2781                     CCC1OCC1=O       4.91641    1.938820    1.496060   1.0904   58.11 -0.2563 -0.0314  0.2249   819.2454  0.123526 -345.654016 -345.646719 -345.645775 -345.685744  25.585 -1436.251384 -1445.003880 -1453.302059 -1338.275267
2781      gdb_2782                     CCN1CCC1=O       4.33236    2.101960    1.564800   3.6256   62.90 -0.2399  0.0391  0.2791   815.7186  0.137018 -325.805550 -325.798118 -325.797174 -325.837693  25.990 -1519.069395 -1528.625729 -1537.516904 -1414.616129
2782      gdb_2783                     CNC1COC1=N       4.29545    2.365110    1.635710   2.7918   58.70 -0.2320  0.0234  0.2554   758.7174  0.125952 -341.814212 -341.807175 -341.806231 -341.845411  25.105 -1375.900706 -1384.815727 -1393.113906 -1277.232446
2783      gdb_2784                     CNC1COC1=O       4.36381    2.377750    1.648870   4.3844   53.74 -0.2386  0.0057  0.2443   740.3857  0.113942 -361.718361 -361.711458 -361.710514 -361.749530  24.096 -1328.024280 -1336.134833 -1343.840016 -1236.074758
2784      gdb_2785                     COC1CCC1=O       4.30035    2.303490    1.606960   2.1314   58.19 -0.2268 -0.0260  0.2009   771.7741  0.123559 -345.646864 -345.639549 -345.638604 -345.678501  25.703 -1431.763440 -1440.504640 -1448.802192 -1333.730219
2785      gdb_2786                     COC1CNC1=O       4.26383    2.436460    1.656050   2.6694   54.88 -0.2332  0.0234  0.2566   736.4831  0.113228 -361.715983 -361.708820 -361.707876 -361.747401  24.778 -1326.532063 -1334.479465 -1342.184648 -1234.738792
2786      gdb_2787                     COC1COC1=N       4.38748    2.392410    1.654510   1.6477   55.21 -0.2561  0.0144  0.2705   738.5719  0.113208 -361.692023 -361.685066 -361.684122 -361.723232  24.279 -1311.496948 -1319.573616 -1327.278799 -1219.572527
2787      gdb_2788                     COC1COC1=O       4.46035    2.384860    1.658690   3.3045   50.33 -0.2558 -0.0038  0.2520   723.4941  0.101175 -381.595252 -381.588423 -381.587479 -381.626469  23.279 -1263.043213 -1270.311649 -1277.423836 -1177.861376
2788      gdb_2789                     OCC1CCC1=O       4.31724    2.301280    1.608510   3.2842   57.44 -0.2493 -0.0302  0.2191   758.8772  0.124721 -345.658870 -345.651862 -345.650918 -345.690104  25.415 -1439.297313 -1448.231159 -1456.529338 -1341.011206
2789      gdb_2790                     OCC1CNC1=O       4.26696    2.440370    1.666580   4.2483   54.09 -0.2583  0.0221  0.2804   721.9585  0.114409 -361.728609 -361.721789 -361.720845 -361.759518  24.474 -1334.454992 -1342.617629 -1350.322812 -1242.342318
2790      gdb_2791                     OCC1COC1=N       4.34946    2.403410    1.662310   2.7070   54.58 -0.2663  0.0156  0.2820   723.7666  0.114394 -361.705069 -361.698442 -361.697498 -361.735803  23.972 -1319.683430 -1327.967176 -1335.672359 -1227.460942
2791      gdb_2792                     OCC1COC1=O       4.39888    2.387210    1.661230   3.4062   49.66 -0.2799 -0.0017  0.2782   711.6475  0.102219 -381.607752 -381.601174 -381.600230 -381.638596  23.145 -1270.887075 -1278.313017 -1285.425204 -1185.471178
2792      gdb_2793                     OCC1NCC1=O       4.90412    1.986770    1.519640   2.6721   54.32 -0.2491 -0.0327  0.2163   775.8725  0.113407 -361.695007 -361.688047 -361.687102 -361.726474  24.688 -1313.369434 -1321.444220 -1329.148776 -1221.606911
2793      gdb_2794                     OCC1OCC1=O       5.11018    1.984270    1.536070   1.5444   50.84 -0.2602 -0.0407  0.2195   758.3969  0.100524 -381.574124 -381.567261 -381.566317 -381.605445  23.942 -1249.785202 -1257.032304 -1264.144491 -1164.668627
2794      gdb_2795                      CC1CCC1CO       3.94983    1.989900    1.504640   1.3193   67.20 -0.2605  0.0782  0.3387   869.3186  0.171526 -310.905299 -310.897339 -310.896395 -310.937185  29.452 -1729.924341 -1741.815637 -1752.485800 -1605.561470
2795      gdb_2796                      CC1COC1CO       4.28029    2.047920    1.559300   2.7308   59.76 -0.2454  0.0659  0.3113   818.1751  0.148384 -346.831172 -346.823604 -346.822660 -346.863037  27.262 -1547.075749 -1557.435295 -1566.919466 -1435.814638
2796      gdb_2797                      CC1OCC1CO       4.34225    1.968670    1.515870   2.1842   60.17 -0.2405  0.0702  0.3107   831.6037  0.147662 -346.829154 -346.821326 -346.820382 -346.861419  27.722 -1545.809436 -1556.005829 -1565.490000 -1434.799329
2797      gdb_2798                      CCC1CCC1C       4.19264    1.836460    1.455340   0.1133   74.26 -0.2795  0.0840  0.3635   935.4759  0.195050 -274.984793 -274.976627 -274.975682 -275.016901  30.649 -1916.140775 -1929.680536 -1941.536064 -1778.802272
2798      gdb_2799                      CCC1CCC1O       3.96421    2.005520    1.513920   1.3099   67.23 -0.2523  0.0752  0.3275   873.2179  0.171400 -310.910631 -310.902656 -310.901712 -310.942555  29.551 -1733.270219 -1745.152102 -1755.822265 -1608.931193
2799      gdb_2800                      CCC1COC1C       4.25754    1.911170    1.477640   1.7896   67.17 -0.2393  0.0836  0.3229   891.4108  0.171016 -310.909123 -310.901030 -310.900085 -310.941859  29.013 -1732.323936 -1744.131773 -1754.801308 -1608.494447
2800      gdb_2801                      CCC1OCC1C       4.23114    1.970520    1.509530   1.7323   67.32 -0.2394  0.0856  0.3249   881.8578  0.171129 -310.909551 -310.901438 -310.900493 -310.942580  28.975 -1732.592510 -1744.387796 -1755.057332 -1608.946881
2801      gdb_2802                      CCC1OCC1O       4.27826    2.065100    1.560910   2.3085   60.46 -0.2436  0.0624  0.3060   825.1635  0.147393 -346.833365 -346.825471 -346.824527 -346.865799  27.888 -1548.451876 -1558.606854 -1568.091025 -1437.547818
2802      gdb_2803                      COC1CCC1C       4.29391    2.036980    1.580010   0.9868   67.77 -0.2429  0.0837  0.3265   854.3528  0.171100 -310.902628 -310.894652 -310.893708 -310.934674  29.031 -1728.248265 -1740.129520 -1750.799683 -1603.985795
2803      gdb_2804                      COC1CCC1O       3.96982    2.285800    1.669220   2.4748   60.55 -0.2471  0.0780  0.3251   788.2389  0.147951 -346.829695 -346.822193 -346.821249 -346.861198  27.509 -1546.148918 -1556.549880 -1566.034051 -1434.660649
2804      gdb_2805                      COC1COC1C       4.37528    2.120760    1.600880   2.1281   60.81 -0.2449  0.0757  0.3206   812.4726  0.147080 -346.824672 -346.816827 -346.815882 -346.857051  27.373 -1542.996940 -1553.182666 -1562.666210 -1432.058369
2805      gdb_2806                      OCC1CCC1O       4.06387    2.018920    1.533520   1.6859   59.80 -0.2573  0.0669  0.3241   820.6642  0.148270 -346.831175 -346.823540 -346.822596 -346.862823  28.084 -1547.077631 -1557.395134 -1566.879305 -1435.680351
2806      gdb_2807                      OCC1OCC1O       4.36438    2.143070    1.615330   3.6980   52.99 -0.2467  0.0505  0.2972   761.6842  0.124523 -382.754967 -382.747549 -382.746605 -382.786836  26.192 -1362.923193 -1371.599132 -1379.897311 -1264.779530
2807      gdb_2808                    C#CC1CC1C#C       3.84119    2.374280    1.621060   0.8669   66.13 -0.2417  0.0296  0.2713   752.2044  0.099647 -270.099401 -270.092307 -270.091363 -270.130219  26.503 -1361.919806 -1369.023835 -1376.136022 -1277.255664
2808      gdb_2809                    C#CC1CC1C#N       3.89424    2.413760    1.649030   4.0519   60.93 -0.2658  0.0098  0.2756   725.5233  0.089468 -286.206129 -286.199427 -286.198483 -286.236765  24.275 -1280.288415 -1286.749248 -1293.268439 -1201.887440
2809      gdb_2810                    C#CC1NC1C#C       4.01831    2.325020    1.607270   1.7135   62.72 -0.2480  0.0180  0.2660   741.8895  0.088237 -286.134079 -286.127160 -286.126216 -286.164810  25.509 -1235.076391 -1241.401055 -1247.920246 -1156.735030
2810      gdb_2811                    C#CC1NC1C#N       4.07692    2.358700    1.632270   4.5927   57.59 -0.2735 -0.0033  0.2702   716.0026  0.077945 -302.239101 -302.232550 -302.231605 -302.269665  23.384 -1152.374470 -1158.040877 -1163.966444 -1080.305689
2811      gdb_2812                    C#CC1OC1C#C       4.14382    2.339030    1.629320   1.6949   58.71 -0.2591  0.0014  0.2605   721.8745  0.075398 -306.015194 -306.008361 -306.007417 -306.045901  24.719 -1172.745923 -1178.235999 -1184.162194 -1101.127065
2812      gdb_2813                    C#CC1OC1C#N       4.18141    2.389830    1.658810   3.4452   53.72 -0.2863 -0.0212  0.2651   694.9023  0.065073 -322.118085 -322.111612 -322.110668 -322.148618  22.632 -1088.706780 -1093.533579 -1098.866778 -1023.356110
2813      gdb_2814                    N#CC1CC1C#N       4.00523    2.391670    1.657960   6.1718   55.85 -0.3124 -0.0116  0.3008   706.0079  0.079168 -302.309526 -302.303179 -302.302234 -302.339992  22.206 -1196.566792 -1202.361210 -1208.286777 -1124.436515
2814      gdb_2815                    N#CC1NC1C#N       4.19866    2.336060    1.639790   6.6794   52.54 -0.3126 -0.0258  0.2868   696.8575  0.067524 -318.340705 -318.334490 -318.333546 -318.371098  21.410 -1067.527723 -1072.515792 -1077.848991 -1001.729012
2815      gdb_2816                    N#CC1OC1C#N       4.28652    2.382360    1.670290   5.0272   48.83 -0.3308 -0.0454  0.2853   674.8434  0.054603 -338.217210 -338.211069 -338.210125 -338.247568  20.692 -1002.304438 -1006.450390 -1011.190593  -943.221328
2816      gdb_2817                    O=CC1CC1C#C       4.42509    1.943730    1.481400   2.9151   61.56 -0.2477 -0.0244  0.2234   795.4648  0.099849 -307.280331 -307.273331 -307.272387 -307.311419  25.252 -1338.779156 -1345.941544 -1353.053731 -1254.028418
2817      gdb_2818                    O=CC1CC1C#N       4.52350    1.954670    1.498750   4.3155   56.31 -0.2681 -0.0418  0.2263   770.2715  0.089549 -323.385837 -323.379192 -323.378248 -323.416769  23.148 -1256.380950 -1262.876923 -1269.396114 -1177.909694
2818      gdb_2819                    O=CC1NC1C#C       4.50953    1.963780    1.492240   2.9302   57.79 -0.2516 -0.0337  0.2179   777.1975  0.088338 -323.315925 -323.309051 -323.308106 -323.347011  24.400 -1212.510540 -1218.862814 -1225.381377 -1134.135921
2819      gdb_2820                    O=CC1NC1C#N       4.63674    1.961340    1.503960   4.6916   52.65 -0.2718 -0.0518  0.2200   754.5042  0.077922 -339.419649 -339.413113 -339.412169 -339.450566  22.396 -1128.994113 -1134.669304 -1140.595499 -1056.890818
2820      gdb_2821                    O=CC1OC1C#C       4.67602    1.972670    1.511300   2.3004   54.08 -0.2644 -0.0483  0.2161   757.3833  0.075445 -343.195410 -343.188627 -343.187683 -343.226442  23.635 -1149.157232 -1154.678056 -1160.604251 -1077.486291
2821      gdb_2822                    O=CC1OC1C#N       4.77263    1.984730    1.527470   2.9466   49.03 -0.2840 -0.0679  0.2161   733.3497  0.064994 -359.296697 -359.290245 -359.289300 -359.327559  21.671 -1064.111564 -1068.950914 -1074.283485  -998.711321
2822      gdb_2823                    O=CN1CC1C#C       4.75103    2.091300    1.652300   3.0232   58.05 -0.2592 -0.0082  0.2510   729.5581  0.088581 -323.328290 -323.321469 -323.320525 -323.359242  23.984 -1220.269689 -1226.655221 -1233.174412 -1141.810984
2823      gdb_2824                    O=CN1CC1C#N       4.86435    2.090420    1.665900   3.6354   53.08 -0.2798 -0.0285  0.2512   707.8148  0.078152 -339.431092 -339.424612 -339.423668 -339.461880  21.987 -1136.174698 -1141.885030 -1147.811225 -1063.990455
2824      gdb_2825                    O=CC1CC1C=O       4.90354    1.654700    1.355550   3.2289   57.35 -0.2574 -0.0419  0.2155   844.5763  0.099929 -344.458268 -344.451318 -344.450374 -344.489721  24.096 -1313.760373 -1320.953508 -1328.065695 -1228.982652
2825      gdb_2826                    O=CC1CN1C=O       4.41642    2.468990    1.848110   4.5415   53.31 -0.2582 -0.0552  0.2030   668.2479  0.088768 -360.507527 -360.500845 -360.499901 -360.538498  22.674 -1196.066667 -1202.538795 -1209.057986 -1117.363861
2826      gdb_2827                    O=CC1NC1C=O       4.85047    1.715620    1.386990   3.1980   53.34 -0.2638 -0.0506  0.2132   816.4883  0.088308 -360.495461 -360.488612 -360.487668 -360.526895  23.368 -1188.495143 -1194.862477 -1201.381668 -1110.082874
2827      gdb_2828                    O=CC1OC1C=O       4.56491    2.093400    1.657770   3.2825   49.00 -0.2667 -0.0725  0.1942   713.1821  0.075524 -380.371074 -380.364309 -380.363364 -380.402434  22.455 -1122.712120 -1128.243612 -1134.169179 -1050.990979
2828      gdb_2829                     CCC1CC1C#C       4.72428    1.683000    1.383350   0.8461   70.90 -0.2398  0.0512  0.2910   913.9467  0.147015 -272.543724 -272.535850 -272.534906 -272.575657  29.108 -1640.051247 -1650.220031 -1659.704202 -1529.344855
2829      gdb_2830                     CCC1CC1C#N       4.78865    1.701380    1.400410   4.1956   65.53 -0.2857  0.0316  0.3173   886.0648  0.136913 -288.652346 -288.644864 -288.643920 -288.684090  26.888 -1559.608359 -1569.133945 -1578.025120 -1455.160741
2830      gdb_2831                     CCC1NC1C#C       5.01798    1.674730    1.395670   1.6197   67.52 -0.2449  0.0377  0.2826   895.0158  0.135708 -288.583008 -288.575292 -288.574347 -288.614887  28.157 -1516.098140 -1525.476889 -1534.367437 -1411.735235
2831      gdb_2832                     CCC1NC1C#N       5.08642    1.690350    1.410210   4.7201   62.24 -0.2761  0.0162  0.2923   868.4463  0.125409 -304.689816 -304.682458 -304.681514 -304.721526  26.072 -1434.516949 -1443.231167 -1451.529346 -1336.425370
2832      gdb_2833                     CCC1OC1C#C       5.14565    1.701050    1.430750   1.7065   63.68 -0.2597  0.0210  0.2808   868.7993  0.122866 -308.465425 -308.457795 -308.456851 -308.497273  27.391 -1454.584687 -1463.128850 -1471.427029 -1356.939894
2833      gdb_2834                     CCC1OC1C#N       5.19738    1.722030    1.446570   3.7059   58.51 -0.2968 -0.0028  0.2941   842.0586  0.112511 -324.570042 -324.562758 -324.561814 -324.601728  25.356 -1371.628625 -1379.500725 -1387.205908 -1280.259550
2834      gdb_2835                     CCN1CC1C#C       5.02496    1.769690    1.451490   0.8597   67.95 -0.2287  0.0347  0.2634   865.3855  0.135106 -288.576381 -288.568685 -288.567741 -288.608094  28.131 -1511.939637 -1521.330937 -1530.222112 -1407.472567
2835      gdb_2836                     CCN1CC1C#N       5.07836    1.791420    1.471630   3.1270   62.66 -0.2566  0.0126  0.2692   837.8304  0.124874 -304.683044 -304.675713 -304.674769 -304.714583  26.011 -1430.267459 -1438.998619 -1447.296798 -1332.068575
2836      gdb_2837                     COC1CC1C#C       3.61538    2.417980    1.643250   1.1902   64.00 -0.2310  0.0483  0.2793   774.5542  0.123048 -308.455419 -308.447861 -308.446917 -308.486877  27.449 -1448.305832 -1456.895175 -1465.193354 -1350.416311
2837      gdb_2838                     COC1CC1C#N       3.66164    2.452200    1.666660   4.2202   58.79 -0.2631  0.0281  0.2912   749.3643  0.112858 -324.563745 -324.556558 -324.555614 -324.595070  25.270 -1367.677201 -1375.610170 -1383.315353 -1276.081595
2838      gdb_2839                     OCC1CC1C#C       3.54962    2.206150    1.547500   1.4799   63.58 -0.2406  0.0494  0.2900   804.4970  0.123457 -308.462933 -308.455235 -308.454291 -308.494779  27.877 -1453.020935 -1461.522427 -1469.820606 -1355.374887
2839      gdb_2840                     OCC1CC1C#N       3.36305    2.532760    1.642120   3.8026   57.86 -0.2777  0.0210  0.2987   748.0220  0.113745 -324.573883 -324.566773 -324.565829 -324.605272  25.397 -1374.038887 -1382.020174 -1389.725357 -1282.483441
2840      gdb_2841                     OCC1NC1C#C       5.11225    1.714930    1.442110   2.0081   59.99 -0.2482  0.0294  0.2776   831.6174  0.112750 -324.504178 -324.496856 -324.495912 -324.535758  26.523 -1330.298372 -1338.146627 -1345.851810 -1238.862781
2841      gdb_2842                     OCC1NC1C#N       5.19913    1.721710    1.446580   4.2226   54.85 -0.2722  0.0080  0.2802   809.1143  0.102319 -340.610000 -340.602997 -340.602053 -340.641454  24.534 -1248.098458 -1255.257708 -1262.369895 -1162.961175
2842      gdb_2843                     OCC1OC1C#C       5.30694    1.719490    1.452250   1.6405   56.25 -0.2646  0.0130  0.2776   814.9734  0.099704 -344.385273 -344.377979 -344.377035 -344.416924  25.887 -1267.955353 -1274.932626 -1282.044813 -1183.301879
2843      gdb_2844                     OCC1OC1C#N       5.36722    1.733450    1.459680   2.7290   51.24 -0.2867 -0.0108  0.2759   791.5162  0.089266 -360.488871 -360.481917 -360.480973 -360.520302  23.910 -1184.359859 -1190.661304 -1197.180495 -1105.945707
2844      gdb_2845                     CCC1CC1C=O       5.72286    1.407700    1.234320   3.3371   66.34 -0.2443 -0.0157  0.2286   984.3703  0.147271 -309.722879 -309.715089 -309.714145 -309.755098  27.843 -1615.796769 -1626.017636 -1635.501807 -1505.013821
2845      gdb_2846                     CCC1CN1C=O       4.36248    1.876040    1.497370   3.6373   62.48 -0.2495  0.0036  0.2531   845.9068  0.136034 -325.774769 -325.767214 -325.766269 -325.806650  26.609 -1499.754040 -1509.233191 -1518.123739 -1395.136367
2846      gdb_2847                     CCC1NC1C=O       5.93175    1.432920    1.260830   3.2040   62.62 -0.2479 -0.0260  0.2219   955.8041  0.135790 -325.763216 -325.755517 -325.754573 -325.795514  27.060 -1492.504429 -1501.893218 -1510.784393 -1388.148427
2847      gdb_2848                     CCC1OC1C=O       6.16322    1.451150    1.288180   2.6878   58.99 -0.2597 -0.0404  0.2193   929.9151  0.122872 -345.643890 -345.636275 -345.635331 -345.676150  26.343 -1429.897228 -1438.450176 -1446.748355 -1332.254945
2848      gdb_2849                     CCN1CC1C=O       6.22879    1.460980    1.286340   2.9232   63.90 -0.2399 -0.0295  0.2103   938.1184  0.135243 -325.753993 -325.746359 -325.745414 -325.786033  26.969 -1486.716913 -1496.146491 -1505.037038 -1382.199014
2849      gdb_2850                     COC1CC1C=O       3.93714    2.043390    1.499250   2.9278   59.33 -0.2424 -0.0177  0.2247   816.2708  0.123194 -345.636611 -345.629092 -345.628148 -345.668551  26.219 -1425.329590 -1433.942779 -1442.240958 -1327.486504
2850      gdb_2851                     OCC1CC1C=O       5.87951    1.426210    1.246960   2.6127   59.30 -0.2483 -0.0195  0.2288   926.6322  0.123723 -345.641890 -345.634288 -345.633344 -345.674029  26.593 -1428.642210 -1437.203315 -1445.501494 -1330.923999
2851      gdb_2852                     OCC1CN1C=O       4.09485    2.343900    1.810150   4.2372   55.21 -0.2473  0.0124  0.2597   711.5797  0.112788 -361.694757 -361.687571 -361.686627 -361.726168  25.122 -1313.212557 -1321.145526 -1328.850709 -1221.414893
2852      gdb_2853                     OCC1NC1C=O       6.10110    1.451620    1.283090   2.5204   55.33 -0.2560 -0.0335  0.2226   894.8599  0.112729 -361.683811 -361.676480 -361.675536 -361.715840  25.506 -1306.343844 -1314.185824 -1321.891007 -1214.933980
2853      gdb_2854                     OCC1OC1C=O       6.32084    1.462940    1.297300   1.2588   51.79 -0.2671 -0.0473  0.2198   875.7086  0.099656 -381.563295 -381.556022 -381.555077 -381.595276  24.878 -1242.989907 -1249.979730 -1257.091290 -1158.287488
2854      gdb_2855                      CCC1CC1CC       5.99498    1.267140    1.165320   0.1171   75.28 -0.2627  0.0941  0.3568  1119.7971  0.194358 -274.983122 -274.974445 -274.973501 -275.016200  31.674 -1915.092207 -1928.311312 -1940.167467 -1778.362389
2855      gdb_2856                      CCC1CC1CO       6.20363    1.275720    1.172020   1.3906   68.23 -0.2571  0.0792  0.3363  1062.5686  0.170880 -310.902465 -310.893990 -310.893045 -310.935426  30.410 -1728.145981 -1739.714109 -1750.383645 -1604.457682
2856      gdb_2857                      CCC1CC1OC       5.76680    1.427270    1.300900   0.9884   68.57 -0.2416  0.0924  0.3340  1005.8191  0.170251 -310.897268 -310.888842 -310.887898 -310.930142  30.044 -1724.884817 -1736.483693 -1747.153856 -1601.141924
2857      gdb_2858                      CCC1CN1CC       6.41885    1.327230    1.212340   1.2070   72.31 -0.2193  0.0918  0.3111  1068.0576  0.182388 -291.017787 -291.009232 -291.008288 -291.050853  30.779 -1788.240635 -1800.647116 -1811.910275 -1657.880661
2858      gdb_2859                      CCC1NC1CO       6.16890    1.322210    1.252460   2.2365   64.41 -0.2465  0.0719  0.3185  1010.3691  0.160187 -326.949224 -326.941088 -326.940144 -326.982033  29.153 -1608.883503 -1619.775177 -1629.852344 -1491.477196
2859      gdb_2860                      CCC1OC1CC       6.20521    1.321160    1.256610   1.6989   68.35 -0.2561  0.0979  0.3540  1047.8336  0.170254 -310.911279 -310.902804 -310.901859 -310.944373  30.096 -1733.676845 -1745.244974 -1755.914509 -1610.072005
2860      gdb_2861                      CCC1OC1CO       6.36406    1.335000    1.275280   2.0593   60.87 -0.2617  0.0794  0.3411   987.6582  0.147123 -346.831692 -346.823566 -346.822622 -346.864591  28.582 -1547.402053 -1557.411450 -1566.895621 -1436.789787
2861      gdb_2862                      CCN1CC1CO       4.39402    1.786140    1.540830   2.2059   65.09 -0.2162  0.0657  0.2819   874.8075  0.159056 -326.937372 -326.929114 -326.928170 -326.969889  29.447 -1601.446266 -1612.261384 -1622.338551 -1483.856727
2862      gdb_2863                      COC1CC1CO       5.93768    1.444920    1.314690   1.0188   61.45 -0.2437  0.0813  0.3250   948.3470  0.146852 -346.816694 -346.808471 -346.807527 -346.849494  28.758 -1537.990674 -1547.939201 -1557.423372 -1427.316284
2863      gdb_2864                      COC1CC1OC       6.04547    1.534530    1.392640   1.8188   62.15 -0.2344  0.0853  0.3197   927.6851  0.146083 -346.804974 -346.796793 -346.795849 -346.837591  28.422 -1530.636268 -1540.611151 -1550.095322 -1419.847044
2864      gdb_2865                      OCC1CC1CO       6.43407    1.283580    1.176900   2.6042   61.24 -0.2571  0.0737  0.3308  1006.2633  0.147351 -346.821661 -346.813376 -346.812432 -346.854519  29.163 -1541.107511 -1551.017133 -1560.501304 -1430.469516
2865      gdb_2866                      OCC1NC1CO       6.24890    1.339910    1.278510   1.4757   56.97 -0.2542  0.0648  0.3190   947.2050  0.137167 -362.870426 -362.862650 -362.861706 -362.902952  27.619 -1423.103816 -1432.443660 -1441.334835 -1318.634862
2866      gdb_2867                      OCC1OC1CO       6.63450    1.336990    1.276640   0.5495   53.55 -0.2682  0.0719  0.3400   934.9848  0.123894 -382.751729 -382.743927 -382.742983 -382.784392  27.143 -1360.891318 -1369.326294 -1377.624473 -1263.245898
2867      gdb_2868                    C#CC1=CCCC1       7.22002    1.789670    1.480720   0.7776   72.43 -0.2236 -0.0137  0.2099   816.4254  0.125646 -271.372094 -271.365410 -271.364465 -271.402550  25.138 -1532.694498 -1541.832911 -1550.130463 -1434.432236
2868      gdb_2869                    C#CC1=CCOC1       7.96343    1.815940    1.506650   1.2613   65.38 -0.2310 -0.0258  0.2052   771.0564  0.101347 -307.287454 -307.280885 -307.279941 -307.318107  23.545 -1343.248903 -1350.681747 -1357.793934 -1258.225198
2869      gdb_2870                    C#CC1=NCCO1       8.10389    1.957060    1.608110   1.3752   59.60 -0.2470 -0.0297  0.2173   728.8947  0.090511 -323.352987 -323.346654 -323.345710 -323.383523  22.256 -1235.767279 -1242.459035 -1248.978226 -1157.047530
2870      gdb_2871                  C1CC=C(C1)C#N       7.19321    1.808960    1.492480   4.5360   65.88 -0.2596 -0.0390  0.2206   790.5964  0.115530 -287.478272 -287.471971 -287.471027 -287.508562  22.929 -1450.717977 -1459.207546 -1466.912729 -1358.728922
2871      gdb_2872                  C1C=C(CO1)C#N       7.93855    1.833980    1.518170   3.2089   59.12 -0.2584 -0.0526  0.2058   745.8735  0.091134 -323.391458 -323.385250 -323.384306 -323.422014  21.385 -1259.908178 -1266.678372 -1273.197563 -1181.200979
2872      gdb_2873                    N#CC1=NCCN1       7.87148    1.939780    1.595520   4.9261   57.54 -0.2471 -0.0482  0.1989   724.7431  0.092675 -319.576017 -319.569974 -319.569030 -319.605969  21.489 -1214.845501 -1221.718607 -1228.237798 -1135.399097
2873      gdb_2874                  C1COC(=N1)C#N       8.09235    1.976910    1.621070   4.9482   53.70 -0.2767 -0.0575  0.2192   704.9626  0.080115 -339.452794 -339.446818 -339.445874 -339.483063  20.317 -1149.792898 -1155.819495 -1161.745690 -1077.282978
2874      gdb_2875                    C#CC1CC=CC1       6.71526    1.886830    1.570220   0.6745   67.72 -0.2431  0.0221  0.2652   779.2350  0.125570 -271.361537 -271.354967 -271.354023 -271.391920  24.991 -1526.069885 -1535.279835 -1543.578014 -1427.761815
2875      gdb_2876                    C#CC1CN=CO1       6.59578    2.089190    1.797960   1.4018   56.10 -0.2575  0.0113  0.2688   682.5869  0.090574 -323.348544 -323.342352 -323.341408 -323.379032  22.097 -1232.979256 -1239.759491 -1246.278682 -1154.229387
2876      gdb_2877                    N#CC1CC=CC1       6.67654    1.916690    1.589650   4.0748   62.51 -0.2595  0.0069  0.2663   752.3547  0.115459 -287.470402 -287.464209 -287.463265 -287.500616  22.819 -1445.779481 -1454.336821 -1462.042004 -1353.742736
2877      gdb_2878                    N#CC1CN=CN1       5.91944    2.163270    1.906730   3.0044   54.70 -0.2496 -0.0038  0.2458   659.8445  0.092774 -319.575102 -319.569142 -319.568198 -319.605136  21.234 -1214.271331 -1221.196520 -1227.715711 -1134.876382
2878      gdb_2879                    N#CC1CN=CO1       6.56897    2.127020    1.828400   2.8947   51.08 -0.2802 -0.0108  0.2693   656.5557  0.080208 -339.452428 -339.446606 -339.445662 -339.482639  20.072 -1149.563230 -1155.686463 -1161.612658 -1077.016915
2879      gdb_2880                    C#CC1CCC=C1       6.59349    1.885410    1.582930   0.8494   68.09 -0.2439  0.0193  0.2632   782.1877  0.125560 -271.360631 -271.354023 -271.353079 -271.391083  25.015 -1525.501362 -1534.687466 -1542.985645 -1427.236590
2880      gdb_2881                    C#CC1COC=N1       6.67323    2.056010    1.762340   1.6090   55.89 -0.2599  0.0112  0.2711   689.6510  0.090665 -323.347112 -323.340873 -323.339929 -323.377788  22.104 -1232.080664 -1238.831405 -1245.350596 -1153.448766
2881      gdb_2882                    C#CC1OCC=C1       6.15657    2.090590    1.797160   1.7258   60.86 -0.2464  0.0069  0.2533   704.6804  0.101245 -307.275809 -307.269393 -307.268449 -307.306294  23.432 -1335.941561 -1343.470414 -1350.582601 -1250.812435
2882      gdb_2883                    N#CC1CCC=C1       6.56552    1.914120    1.601770   4.3020   62.75 -0.2647  0.0006  0.2654   755.4208  0.115410 -287.469473 -287.463234 -287.462290 -287.499782  22.858 -1445.196525 -1453.725000 -1461.430183 -1353.219393
2883      gdb_2884                    N#CC1CNC=N1       6.94635    2.030950    1.703210   5.5376   55.11 -0.2474  0.0016  0.2490   692.6080  0.092822 -319.574905 -319.568926 -319.567982 -319.604986  21.259 -1214.147711 -1221.060978 -1227.580169 -1134.782256
2884      gdb_2885                    N#CC1NCC=C1       6.54707    1.995770    1.683870   4.9261   59.28 -0.2395 -0.0034  0.2360   720.7529  0.103611 -303.503801 -303.497559 -303.496615 -303.534201  22.486 -1318.133483 -1325.770895 -1332.883082 -1232.590828
2885      gdb_2886                    N#CC1OCC=C1       6.13505    2.127690    1.826540   4.4719   55.64 -0.2685 -0.0142  0.2543   678.3839  0.090997 -323.382399 -323.376361 -323.375417 -323.412620  21.369 -1254.223574 -1261.100445 -1267.619636 -1175.306159
2886      gdb_2887                     C#CC1CCCC1       6.33786    1.758620    1.472140   0.8513   69.64 -0.2539  0.0599  0.3138   845.9630  0.149373 -272.569212 -272.561967 -272.561023 -272.601994  26.623 -1656.045197 -1666.608683 -1676.092854 -1545.871559
2887      gdb_2888                     C#CC1CCCO1       5.58420    2.008490    1.748440   1.6996   62.21 -0.2521  0.0367  0.2888   747.6915  0.125538 -308.486687 -308.479867 -308.478923 -308.518704  24.830 -1467.926784 -1476.979228 -1485.277407 -1370.388040
2888      gdb_2889                     C#CC1CCOC1       6.66262    1.809170    1.532720   1.0187   62.45 -0.2516  0.0498  0.3015   791.5825  0.125742 -308.487195 -308.480320 -308.479375 -308.518824  24.827 -1468.245558 -1477.263490 -1485.561042 -1370.463341
2889      gdb_2890                     C#CC1COCO1       6.40503    1.987940    1.722380   1.1623   55.09 -0.2631  0.0249  0.2881   714.7246  0.101781 -344.408081 -344.401586 -344.400642 -344.439015  23.077 -1282.267578 -1289.746231 -1296.858418 -1197.164180
2890      gdb_2891                     C#CC1OCCO1       4.98972    2.290760    2.098260   1.5330   54.26 -0.2621  0.0338  0.2959   659.2034  0.101605 -344.407598 -344.400944 -344.400000 -344.439551  23.066 -1281.964491 -1289.343370 -1296.455557 -1197.500525
2891      gdb_2892                   C1CCC(C1)C#N       6.29460    1.783150    1.489470   4.2811   64.39 -0.3087  0.0392  0.3479   818.1950  0.139266 -288.678290 -288.671443 -288.670499 -288.710744  24.464 -1575.888452 -1585.812507 -1594.703682 -1471.886365
2892      gdb_2893                     N#CC1CCCN1       4.81963    2.139430    1.925200   3.1752   60.32 -0.2480  0.0289  0.2769   712.6219  0.128190 -304.715963 -304.709372 -304.708428 -304.747329  23.590 -1450.924427 -1460.119944 -1468.418123 -1352.616985
2893      gdb_2894                     N#CC1CCCO1       4.90037    2.176550    1.966270   4.2010   56.80 -0.2766  0.0216  0.2982   692.3015  0.115203 -324.594116 -324.587651 -324.586707 -324.625065  22.831 -1386.735277 -1395.121307 -1402.826490 -1294.903727
2894      gdb_2895                     N#CC1CCOC1       6.43094    1.856520    1.577250   3.0735   57.31 -0.2754  0.0298  0.3052   758.4513  0.115674 -324.594826 -324.588399 -324.587455 -324.626036  22.655 -1387.180808 -1395.590684 -1403.295867 -1295.513038
2895      gdb_2896                     N#CC1COCO1       6.36078    2.023710    1.752280   2.8689   50.17 -0.2911  0.0021  0.2932   687.7084  0.091473 -360.513163 -360.507030 -360.506086 -360.543847  21.053 -1199.603308 -1206.419938 -1212.939129 -1120.720406
2896      gdb_2897                   C1COC(O1)C#N       5.08928    2.307260    2.098710   3.6235   49.58 -0.2937  0.0129  0.3066   639.2745  0.091185 -360.512793 -360.506476 -360.505532 -360.544254  21.184 -1199.371129 -1206.072298 -1212.591489 -1120.975803
2897      gdb_2898                  C1CC=C(C1)C=O       6.54071    1.850360    1.488820   3.4213   65.70 -0.2473 -0.0529  0.1944   802.2208  0.126018 -308.551121 -308.544577 -308.543633 -308.581771  23.694 -1508.359699 -1517.585336 -1525.883515 -1409.963150
2898      gdb_2899                  C1C=C(CO1)C=O       7.09484    1.889400    1.520390   3.1610   58.88 -0.2491 -0.0663  0.1827   755.3957  0.101697 -344.465017 -344.458585 -344.457641 -344.495829  22.140 -1317.995431 -1325.513616 -1332.625803 -1232.815477
2899      gdb_2900                    C1CNC=C1C=O       6.92692    1.872750    1.507990   5.3865   64.89 -0.2072 -0.0281  0.1791   773.9363  0.115229 -324.602888 -324.596471 -324.595526 -324.633298  23.180 -1392.239786 -1400.655936 -1408.360492 -1300.070009
2900      gdb_2901                    O=CC1=NCCN1       7.02069    2.015230    1.606100   2.5843   57.17 -0.2324 -0.0685  0.1639   730.5308  0.103507 -340.655601 -340.649369 -340.648424 -340.685833  22.152 -1276.713496 -1284.356556 -1291.468115 -1190.809397
2901      gdb_2902                  C1COC(=N1)C=O       7.34607    1.970230    1.584350   3.9819   52.84 -0.2630 -0.0762  0.1868   727.8275  0.090510 -360.526646 -360.520312 -360.519368 -360.557533  21.219 -1208.064012 -1214.754513 -1221.273704 -1129.308495
2902      gdb_2903                    O=CC1CC=CC1       6.65730    1.795420    1.507690   2.7834   62.84 -0.2471 -0.0192  0.2278   792.9438  0.125544 -308.540079 -308.533506 -308.532562 -308.571160  23.738 -1501.430744 -1510.638184 -1518.936363 -1403.304652
2903      gdb_2904                    O=CC1CN=CO1       5.46285    2.358910    2.036280   2.6531   50.85 -0.2553 -0.0366  0.2187   634.2572  0.090567 -360.526142 -360.520058 -360.519114 -360.556736  20.794 -1207.747747 -1214.595125 -1221.114316 -1128.808370
2904      gdb_2905                    C1C=CCN1C=O       6.85262    2.056050    1.613190   4.0357   59.98 -0.2363  0.0058  0.2421   732.2384  0.114892 -324.608961 -324.602635 -324.601691 -324.639632  22.521 -1396.050648 -1404.523902 -1412.229085 -1304.044651
2905      gdb_2906                    O=CC1CCC=C1       6.64514    1.786690    1.509260   2.9880   63.37 -0.2421 -0.0253  0.2167   798.2111  0.125598 -308.540101 -308.533481 -308.532536 -308.571329  23.742 -1501.444549 -1510.622496 -1518.920047 -1403.410701
2906      gdb_2907                    O=CC1COC=N1       5.83573    2.232570    1.858300   1.6767   50.61 -0.2518 -0.0360  0.2157   658.1344  0.090843 -360.529678 -360.523608 -360.522664 -360.560282  20.771 -1209.966619 -1216.822782 -1223.341973 -1131.033517
2907      gdb_2908                    O=CC1OCC=C1       5.26608    2.324000    1.985150   3.2989   56.06 -0.2331 -0.0293  0.2039   661.7507  0.101195 -344.454928 -344.448616 -344.447672 -344.485643  22.144 -1311.664492 -1319.257979 -1326.370166 -1226.423670
2908      gdb_2909                  C1CN(C=C1)C=O       6.93997    2.001770    1.584130   3.9058   62.57 -0.2110 -0.0019  0.2091   747.9836  0.115013 -324.612244 -324.605726 -324.604782 -324.644007  22.699 -1398.110760 -1406.463532 -1414.168715 -1306.790003
2909      gdb_2910                  C1CN(C=N1)C=O       7.10696    2.034280    1.613360   3.6279   57.52 -0.2452 -0.0230  0.2221   722.7492  0.103796 -340.671263 -340.664995 -340.664051 -340.701930  21.516 -1286.541542 -1294.162011 -1301.274198 -1200.910409
2910      gdb_2911                   C1CCC(C1)C=O       4.88246    1.898350    1.689880   2.9632   63.70 -0.2430 -0.0171  0.2259   793.8350  0.149301 -309.744522 -309.737233 -309.736288 -309.777869  25.430 -1629.377947 -1639.913195 -1649.396739 -1519.302828
2911      gdb_2912                     O=CC1CCCO1       4.80683    2.260060    1.938100   3.1961   56.99 -0.2399 -0.0212  0.2188   700.8248  0.125634 -345.665412 -345.658726 -345.657782 -345.696727  23.526 -1443.402477 -1452.538380 -1460.836559 -1345.167198
2912      gdb_2913                     O=CC1CCOC1       6.33354    1.762110    1.515420   2.1429   58.12 -0.2518 -0.0237  0.2282   794.2651  0.125765 -345.665813 -345.659082 -345.658138 -345.697457  23.542 -1443.654108 -1452.761774 -1461.059953 -1345.625280
2913      gdb_2914                     O=CC1COCO1       5.20152    2.279750    1.972680   2.3665   49.95 -0.2540 -0.0337  0.2202   658.9679  0.101662 -381.585231 -381.578743 -381.577799 -381.616587  21.841 -1256.754945 -1264.237362 -1271.349549 -1171.660332
2914      gdb_2915                   C1COC(O1)C=O       6.70452    1.918760    1.643480   3.8049   50.84 -0.2478 -0.0359  0.2119   730.8645  0.101295 -381.587333 -381.580721 -381.579777 -381.618965  22.263 -1258.073969 -1265.478575 -1272.590762 -1173.152548
2915      gdb_2916                   C1CCN(C1)C=O       6.11258    1.945400    1.559200   4.2189   62.02 -0.2360  0.0297  0.2656   786.8302  0.139116 -325.818163 -325.811442 -325.810498 -325.849435  24.034 -1526.984166 -1536.986659 -1545.877834 -1421.984340
2916      gdb_2917                    CN=C1CN=CN1       7.30082    2.023250    1.616160   3.1976   61.18 -0.2260 -0.0054  0.2206   746.1067  0.114447 -320.775720 -320.768839 -320.767895 -320.806725  24.062 -1339.818311 -1347.942670 -1355.647853 -1247.661712
2917      gdb_2918                    CN=C1C=CCO1       7.03815    2.069680    1.631810   2.7356   64.55 -0.2322 -0.0251  0.2071   749.1962  0.113993 -324.595031 -324.588341 -324.587397 -324.626882  23.343 -1387.309447 -1395.554288 -1403.259471 -1296.043911
2918      gdb_2919                     CN=C1CCCO1       6.27303    1.961190    1.574190   2.6693   63.66 -0.2397  0.0355  0.2752   802.9894  0.137796 -325.798888 -325.791717 -325.790773 -325.831060  25.076 -1514.888930 -1524.609044 -1533.500219 -1410.453862
2919      gdb_2920                     CN=C1COCO1       6.89864    1.971150    1.592590   1.3342   56.29 -0.2537  0.0239  0.2776   761.4658  0.113863 -361.717364 -361.710448 -361.709504 -361.748976  23.416 -1327.398653 -1335.501049 -1343.206232 -1235.727118
2920      gdb_2921                     CCC1=CCCC1       5.53463    1.716230    1.469820   0.2141   73.74 -0.2239  0.0351  0.2590   906.8307  0.172856 -273.809498 -273.801990 -273.801046 -273.841287  27.740 -1806.484204 -1818.659761 -1829.329925 -1682.316488
2921      gdb_2922                     CCC1=CCOC1       6.02730    1.736370    1.488510   1.8437   66.81 -0.2246  0.0237  0.2483   862.0048  0.148609 -309.726295 -309.718904 -309.717959 -309.758276  26.168 -1617.940340 -1628.411583 -1637.895126 -1507.008044
2922      gdb_2923                     CCC1=NCCO1       6.08533    1.907480    1.611280   1.2854   61.80 -0.2393  0.0304  0.2697   807.4080  0.137971 -325.804686 -325.797492 -325.796548 -325.836614  24.989 -1518.527227 -1528.232909 -1537.124084 -1413.939047
2923      gdb_2924                     COC1=NCCN1       6.71199    2.029170    1.616400   1.5234   58.36 -0.2140  0.0625  0.2764   766.7454  0.127355 -341.849127 -341.842318 -341.841373 -341.879953  24.183 -1397.810183 -1406.868275 -1415.165827 -1298.907862
2924      gdb_2925                   C1CC=C(C1)CO       6.05065    1.751610    1.412250   1.4850   66.51 -0.2228  0.0378  0.2606   867.9257  0.149139 -309.729139 -309.721815 -309.720871 -309.760654  26.540 -1619.724976 -1630.238262 -1639.722433 -1508.500261
2925      gdb_2926                   C1C=C(CO1)CO       6.61015    1.766660    1.431410   2.4493   59.65 -0.2252  0.0257  0.2509   822.0886  0.124847 -345.645388 -345.638165 -345.637221 -345.677115  24.986 -1430.837237 -1439.636168 -1447.934347 -1332.860491
2926      gdb_2927                   C1COC(=N1)CO       6.64211    1.948190    1.550070   3.1656   54.45 -0.2556  0.0202  0.2758   765.9013  0.114461 -361.725962 -361.719085 -361.718141 -361.757360  23.601 -1332.793975 -1340.920845 -1348.626028 -1240.988154
2927      gdb_2928                     CCC1CC=CC1       5.87579    1.745730    1.432980   0.1643   72.04 -0.2334  0.0315  0.2649   894.8320  0.172794 -273.804251 -273.796950 -273.796006 -273.835617  27.533 -1803.191665 -1815.497116 -1826.167279 -1678.758512
2928      gdb_2929                     CCC1CN=CO1       6.13475    1.928330    1.610980   1.8394   60.53 -0.2456  0.0260  0.2716   790.8750  0.138058 -325.799293 -325.792384 -325.791440 -325.830620  24.699 -1515.143071 -1525.027593 -1533.918768 -1410.177758
2929      gdb_2930                     COC1CC=CC1       5.59371    1.977770    1.660220   1.0679   65.60 -0.2371  0.0311  0.2682   794.7383  0.148784 -309.719592 -309.712523 -309.711579 -309.750941  25.876 -1613.734147 -1624.407448 -1633.891619 -1502.405266
2930      gdb_2931                     COC1CN=CO1       6.34862    2.112790    1.769150   2.2690   54.06 -0.2581  0.0216  0.2798   714.5172  0.114340 -361.720960 -361.714413 -361.713469 -361.751719  22.950 -1329.655175 -1337.989123 -1345.694306 -1237.448376
2931      gdb_2932                     OCC1CC=CC1       5.29760    1.931460    1.622790   1.2533   64.79 -0.2329  0.0324  0.2653   795.3720  0.149480 -309.725707 -309.718654 -309.717710 -309.756886  26.175 -1617.571365 -1628.254706 -1637.738877 -1506.135807
2932      gdb_2933                     OCC1CN=CO1       6.21365    1.999880    1.659950   0.2522   53.21 -0.2532  0.0157  0.2690   730.0545  0.115004 -361.720799 -361.714321 -361.713377 -361.751625  23.111 -1329.554147 -1337.931392 -1345.636575 -1237.389390
2933      gdb_2934                     CCC1CCC=C1       5.91402    1.719460    1.426610   0.1580   72.92 -0.2336  0.0293  0.2630   906.4304  0.172837 -273.804223 -273.796860 -273.795915 -273.835715  27.585 -1803.174094 -1815.440640 -1826.110176 -1678.820008
2934      gdb_2935                     CCC1COC=N1       6.27444    1.864500    1.558970   1.4447   60.92 -0.2467  0.0231  0.2697   806.5905  0.138130 -325.796862 -325.789920 -325.788975 -325.828269  24.696 -1513.617596 -1523.481410 -1532.371958 -1408.702484
2935      gdb_2936                     CCC1OCC=C1       5.92009    1.916630    1.577730   1.4309   66.13 -0.2295  0.0185  0.2480   819.6131  0.148569 -309.726463 -309.719311 -309.718367 -309.757828  26.074 -1618.045762 -1628.666979 -1638.151150 -1506.726920
2936      gdb_2937                     COC1CCC=C1       6.25773    1.843400    1.521880   1.0223   66.37 -0.2424  0.0214  0.2639   834.7936  0.148990 -309.719198 -309.712068 -309.711124 -309.750626  25.897 -1613.486909 -1624.121931 -1633.606102 -1502.207600
2937      gdb_2938                     COC1OCC=C1       6.09771    2.087350    1.726230   0.8742   59.00 -0.2526  0.0095  0.2621   744.1805  0.125089 -345.648365 -345.641555 -345.640611 -345.679359  24.232 -1432.705331 -1441.763423 -1450.061602 -1334.268622
2938      gdb_2939                     OCC1CCC=C1       6.05407    1.773740    1.462340   1.3524   65.68 -0.2333  0.0308  0.2641   844.7789  0.149484 -309.725786 -309.718666 -309.717722 -309.757038  26.255 -1617.620938 -1628.262236 -1637.746407 -1506.231188
2939      gdb_2940                     OCC1COC=N1       6.34099    1.952140    1.615250   2.0715   53.63 -0.2525  0.0103  0.2628   740.3680  0.115312 -361.720088 -361.713656 -361.712712 -361.750879  22.902 -1329.107988 -1337.514098 -1345.219281 -1236.921268
2940      gdb_2941                     OCC1OCC=C1       5.93808    2.008670    1.640010   2.7074   58.53 -0.2359  0.0086  0.2445   753.5015  0.125771 -345.649146 -345.642480 -345.641536 -345.680008  24.325 -1433.195415 -1442.343869 -1450.642048 -1334.675875
2941      gdb_2942                      CCC1CCCC1       5.40797    1.638690    1.360540   0.0445   73.97 -0.3018  0.0824  0.3842   965.2228  0.196559 -275.011437 -275.003477 -275.002533 -275.044853  29.179 -1932.860124 -1946.529153 -1958.385308 -1796.342404
2942      gdb_2943                      CCC1CCCO1       5.70536    1.773670    1.470480   1.5051   67.58 -0.2373  0.0870  0.3243   889.0251  0.172677 -310.936083 -310.928490 -310.927546 -310.968383  27.560 -1749.241578 -1761.363170 -1772.033333 -1625.138496
2943      gdb_2944                      CCC1CCOC1       5.77565    1.680250    1.399100   1.7513   67.00 -0.2377  0.0819  0.3196   911.0666  0.172656 -310.930659 -310.922937 -310.921993 -310.963411  27.530 -1745.837970 -1757.878612 -1768.548775 -1622.018521
2944      gdb_2945                      CCC1COCO1       6.06879    1.805610    1.520000   1.3458   60.01 -0.2521  0.0880  0.3400   835.8032  0.149010 -346.857871 -346.850571 -346.849627 -346.889986  25.768 -1563.829612 -1574.357330 -1583.841501 -1452.725378
2945      gdb_2946                      CCC1OCCO1       6.08303    1.860380    1.533110   1.0130   60.60 -0.2520  0.0914  0.3434   834.2867  0.148817 -346.861837 -346.854440 -346.853496 -346.894088  25.885 -1566.318312 -1576.785162 -1586.269333 -1455.299420
2946      gdb_2947                      COC1CCCC1       4.92537    1.929980    1.657750   0.9944   67.35 -0.2442  0.0835  0.3277   835.5516  0.172772 -310.927319 -310.919791 -310.918846 -310.959816  27.409 -1743.742089 -1755.904469 -1766.574004 -1619.762626
2947      gdb_2948                      COC1CCCO1       5.46075    2.031510    1.712570   0.6223   60.26 -0.2588  0.0883  0.3471   781.8544  0.149473 -346.860243 -346.853079 -346.852134 -346.891881  25.596 -1565.318063 -1575.931123 -1585.414666 -1453.914508
2948      gdb_2949                      COC1CCOC1       5.19802    1.980600    1.711090   1.7571   60.49 -0.2428  0.0833  0.3261   785.7438  0.148863 -346.845480 -346.838181 -346.837237 -346.877461  25.756 -1556.054148 -1566.582494 -1576.066665 -1444.865828
2949      gdb_2950                    C1CCC(C1)CO       5.54646    1.686510    1.391160   1.2649   66.99 -0.2615  0.0796  0.3410   902.7970  0.173243 -310.932540 -310.924915 -310.923970 -310.965141  27.846 -1747.018314 -1759.119825 -1769.789361 -1623.104112
2950      gdb_2951                      OCC1CCCO1       5.60694    1.883020    1.555820   2.7781   59.91 -0.2453  0.0789  0.3242   811.1367  0.150016 -346.859078 -346.852049 -346.851105 -346.890737  25.722 -1564.587015 -1575.284788 -1584.768959 -1453.196637
2951      gdb_2952                      OCC1CCOC1       5.32060    1.867900    1.595100   1.7937   59.79 -0.2474  0.0760  0.3234   805.2617  0.149763 -346.852204 -346.844984 -346.844039 -346.883995  25.963 -1560.273518 -1570.851437 -1580.334981 -1448.965972
2952      gdb_2953                      OCC1COCO1       6.05336    1.892310    1.584100   1.2012   52.62 -0.2570  0.0800  0.3371   766.6366  0.126193 -382.779570 -382.772776 -382.771832 -382.810949  24.034 -1378.361797 -1387.429302 -1395.727481 -1279.910655
2953      gdb_2954                    C1COC(O1)CO       4.61639    2.279390    2.137110   1.9197   52.89 -0.2475  0.0774  0.3248   678.5549  0.126070 -382.782995 -382.776289 -382.775345 -382.813994  24.045 -1380.511015 -1389.633741 -1397.931920 -1281.821419
2954      gdb_2955                  N=C(C#N)N1CC1       4.89733    2.258580    1.623410   5.2724   57.93 -0.2712 -0.0542  0.2170   720.2612  0.090591 -319.533364 -319.526791 -319.525847 -319.564171  22.907 -1188.080360 -1194.620886 -1201.140077 -1109.170476
2955      gdb_2956                  C#CC(=O)C1CC1       6.36188    1.732390    1.522960   2.7833   62.62 -0.2632 -0.0572  0.2060   798.8311  0.100277 -307.285557 -307.278537 -307.277592 -307.317003  25.002 -1342.058518 -1349.208356 -1356.319915 -1257.532429
2956      gdb_2957                  O=C(C#C)C1CN1       6.48258    1.779520    1.543390   2.6113   59.43 -0.2632 -0.0700  0.1933   768.9982  0.089284 -323.324700 -323.317917 -323.316972 -323.355724  23.843 -1218.016932 -1224.426309 -1230.944872 -1139.603407
2957      gdb_2958                  O=C(C#C)C1CO1       3.95371    2.515930    1.711780   2.5384   53.87 -0.2701 -0.0702  0.1999   694.4152  0.076125 -343.199390 -343.192640 -343.191695 -343.230417  23.321 -1151.654718 -1157.196249 -1163.121817 -1079.980640
2958      gdb_2959                  C#CC(=O)N1CC1       5.08691    2.192300    1.605440   3.3752   58.90 -0.2600 -0.0436  0.2164   732.3158  0.088877 -323.330261 -323.323430 -323.322486 -323.361262  23.909 -1221.506509 -1227.885766 -1234.404957 -1143.078552
2959      gdb_2960                  C1CC1C(=O)C#N       6.37932    1.736420    1.526590   4.1845   57.26 -0.2944 -0.0856  0.2088   778.0779  0.089699 -323.386306 -323.379583 -323.378639 -323.417599  23.190 -1256.675251 -1263.122279 -1269.641470 -1178.430527
2960      gdb_2961                  O=C(C#N)C1CN1       6.48956    1.784380    1.547300   2.7619   54.28 -0.2846 -0.0991  0.1856   748.6499  0.078602 -339.423497 -339.416996 -339.416052 -339.454399  22.089 -1131.408767 -1137.105921 -1143.032116 -1059.296060
2961      gdb_2962                  O=C(C#N)C1CO1       4.00784    2.562430    1.743210   3.6984   49.02 -0.3012 -0.1001  0.2011   669.2971  0.065438 -359.298380 -359.291910 -359.290965 -359.329244  21.600 -1065.167662 -1069.995716 -1075.328288  -999.768674
2962      gdb_2963                  C1CN1C(=O)C#N       5.07601    2.211780    1.611300   4.6527   53.87 -0.2885 -0.0696  0.2189   712.4545  0.078321 -339.431197 -339.424648 -339.423704 -339.462075  22.117 -1136.240586 -1141.907620 -1147.833815 -1064.112819
2963      gdb_2964                  N=C(C=O)N1CC1       4.13920    2.598970    1.675230   2.9603   57.39 -0.2549 -0.0675  0.1874   711.3365  0.101465 -340.611683 -340.604921 -340.603977 -340.642625  23.609 -1249.154556 -1256.465036 -1263.577223 -1163.695988
2964      gdb_2965                  C1CC1C(=O)C=O       7.34234    1.587710    1.452470   4.3374   56.36 -0.2475 -0.0936  0.1539   820.7111  0.100024 -344.454591 -344.447535 -344.446591 -344.486551  24.053 -1311.453022 -1318.579642 -1325.691829 -1226.993448
2965      gdb_2966                  O=CC(=O)C1CN1       5.21882    1.963020    1.582890   1.1751   53.01 -0.2605 -0.1046  0.1560   745.4726  0.089362 -360.499843 -360.493115 -360.492171 -360.531087  22.838 -1191.244888 -1197.688150 -1204.207341 -1112.713392
2966      gdb_2967                  O=CC(=O)C1CO1       3.77145    2.722060    1.777100   1.3167   48.39 -0.2586 -0.1017  0.1570   669.6678  0.076098 -380.372123 -380.365414 -380.364469 -380.403315  22.428 -1123.370377 -1128.937009 -1134.862577 -1051.543814
2967      gdb_2968                  C1CN1C(=O)C=O       4.18717    2.578220    1.666930   2.2315   53.02 -0.2532 -0.0823  0.1709   701.1049  0.088937 -360.507160 -360.500360 -360.499416 -360.538352  22.945 -1195.836371 -1202.234453 -1208.753644 -1117.272244
2968      gdb_2969                   CC(C#C)C1CC1       4.23496    1.930490    1.422760   0.6542   69.83 -0.2568  0.0558  0.3126   875.8543  0.146825 -272.539307 -272.531433 -272.530489 -272.571161  29.226 -1637.279540 -1647.448323 -1656.932494 -1526.523574
2969      gdb_2970                   CC(C#C)C1CO1       3.57872    2.450710    1.702490   1.7064   62.09 -0.2582  0.0503  0.3085   761.8139  0.123033 -308.460407 -308.452859 -308.451915 -308.491957  27.293 -1451.435847 -1460.031465 -1468.329644 -1353.604056
2970      gdb_2971                   CC(C#C)N1CC1       4.34029    2.092970    1.508070   1.2580   66.96 -0.2381  0.0464  0.2845   823.2257  0.134931 -288.572051 -288.564392 -288.563448 -288.603615  28.178 -1509.222523 -1518.637041 -1527.528216 -1404.661954
2971      gdb_2972                   CC(C#N)C1CC1       4.25866    1.950670    1.435910   4.0273   64.70 -0.3001  0.0365  0.3366   850.9470  0.136666 -288.648476 -288.640970 -288.640026 -288.680157  27.095 -1557.179899 -1566.690425 -1575.581600 -1452.692748
2972      gdb_2973                   CC(C#N)C1CN1       3.54863    2.470360    1.722760   3.1562   60.52 -0.2571  0.0244  0.2815   752.6303  0.125626 -304.687547 -304.680263 -304.679319 -304.718937  25.970 -1433.093132 -1441.853785 -1450.151964 -1334.800749
2973      gdb_2974                   CC(C#N)C1CO1       3.62431    2.497770    1.732410   4.0639   57.11 -0.2826  0.0301  0.3127   735.4776  0.112773 -324.568345 -324.561138 -324.560194 -324.599765  25.223 -1370.563742 -1378.484161 -1386.189344 -1279.027749
2974      gdb_2975                   CC(C#N)N1CC1       4.37856    2.111110    1.521600   4.2945   61.87 -0.2583  0.0265  0.2848   799.3726  0.124670 -304.679740 -304.672433 -304.671489 -304.711129  26.125 -1428.194169 -1436.940389 -1445.238568 -1329.901159
2975      gdb_2976                   NC(C#N)C1CC1       4.36561    1.961720    1.449580   4.6186   61.24 -0.2606  0.0246  0.2852   826.9051  0.125753 -304.688358 -304.680956 -304.680012 -304.719921  26.658 -1433.602041 -1442.288648 -1450.586827 -1335.418218
2976      gdb_2977                   NC(C#N)C1CN1       4.39172    2.004310    1.470180   4.5906   57.81 -0.2568  0.0152  0.2720   800.8410  0.114492 -320.725883 -320.718633 -320.717689 -320.757390  25.685 -1308.545145 -1316.437953 -1324.143136 -1216.703555
2977      gdb_2978                   NC(C#N)C1CO1       3.70664    2.519290    1.756430   2.9294   53.65 -0.2749  0.0215  0.2964   710.2236  0.102132 -340.610842 -340.603824 -340.602879 -340.642061  24.642 -1248.626821 -1255.776658 -1262.888218 -1163.342073
2978      gdb_2979                   OC(C#C)C1CC1       5.11871    1.836250    1.580620   1.2650   62.52 -0.2658  0.0299  0.2957   804.3070  0.123487 -308.461040 -308.453483 -308.452539 -308.492593  27.810 -1451.833060 -1460.423031 -1468.721210 -1354.003152
2979      gdb_2980                   OC(C#C)C1CN1       5.22091    1.872030    1.606300   2.3395   58.88 -0.2457  0.0185  0.2643   774.9456  0.112535 -324.502042 -324.494694 -324.493750 -324.533370  26.678 -1328.958013 -1336.789953 -1344.495136 -1237.364289
2980      gdb_2981                   OC(C#C)C1CO1       4.60662    1.979120    1.472010   1.4934   55.76 -0.2633  0.0211  0.2845   791.7484  0.099181 -344.380468 -344.372977 -344.372033 -344.412267  26.277 -1264.940172 -1271.793826 -1278.906013 -1180.379570
2981      gdb_2982                   OC(C#N)C1CC1       4.52558    1.940250    1.455230   3.5804   57.86 -0.2964  0.0131  0.3095   811.2429  0.112983 -324.567513 -324.560217 -324.559273 -324.599130  25.907 -1370.041655 -1377.906225 -1385.611408 -1278.629281
2982      gdb_2983                   OC(C#N)C1CN1       5.24727    1.882780    1.614220   1.8571   54.04 -0.2647 -0.0043  0.2604   753.2528  0.102159 -340.606711 -340.599744 -340.598800 -340.637823  24.640 -1246.034581 -1253.216422 -1260.328609 -1160.682690
2983      gdb_2984                   OC(C#N)C1CO1       4.63289    1.998930    1.486130   3.9166   50.79 -0.2884 -0.0014  0.2870   767.9309  0.088897 -360.485033 -360.477952 -360.477008 -360.516589  24.206 -1181.951480 -1188.173231 -1194.692422 -1103.615766
2984      gdb_2985                   CC(C=O)C1CC1       3.92383    1.936720    1.424780   2.7391   64.92 -0.2424 -0.0173  0.2251   873.4012  0.146661 -309.717869 -309.709909 -309.708964 -309.750647  28.110 -1612.652949 -1622.767139 -1632.250683 -1502.220778
2985      gdb_2986                   CC(C=O)C1CN1       3.22634    2.579850    1.687340   2.0062   60.41 -0.2485 -0.0408  0.2077   772.6944  0.135504 -325.753767 -325.746008 -325.745063 -325.786256  27.077 -1486.575096 -1495.926235 -1504.816783 -1382.338949
2986      gdb_2987                   CC(C=O)C1CO1       3.27176    2.633680    1.713800   2.5321   56.88 -0.2542 -0.0281  0.2261   752.0313  0.122855 -345.638117 -345.630505 -345.629561 -345.670338  26.269 -1426.274619 -1434.829449 -1443.127628 -1328.607863
2987      gdb_2988                   CC(C=O)N1CC1       4.56297    1.907630    1.467180   2.5740   61.76 -0.2482 -0.0238  0.2244   837.1625  0.134829 -325.752244 -325.744499 -325.743555 -325.784676  27.104 -1485.619400 -1494.979324 -1503.870499 -1381.347484
2988      gdb_2989                   CN(C=O)C1CC1       5.21453    1.866280    1.482460   3.8044   62.16 -0.2393  0.0279  0.2672   829.0850  0.136585 -325.784331 -325.776816 -325.775871 -325.816093  26.632 -1505.754281 -1515.258532 -1524.149080 -1401.061935
2989      gdb_2990                   OC(C=O)C1CC1       5.41012    1.829300    1.671560   2.1647   57.64 -0.2653 -0.0364  0.2290   775.3701  0.123958 -345.646841 -345.639691 -345.638747 -345.678239  25.927 -1431.749007 -1440.593747 -1448.891926 -1333.565812
2990      gdb_2991                   OC(C=O)C1CN1       5.42454    1.883140    1.716810   1.5719   54.37 -0.2491 -0.0448  0.2043   742.0814  0.113094 -361.687451 -361.680528 -361.679584 -361.718618  24.760 -1308.627976 -1316.725980 -1324.431163 -1216.677200
2991      gdb_2992                   OC(C=O)C1CO1       5.72788    1.785210    1.450720   1.3857   50.82 -0.2762 -0.0452  0.2310   792.2880  0.099858 -381.566310 -381.559328 -381.558384 -381.597754  24.319 -1244.881847 -1252.054275 -1259.166462 -1159.842455
2992      gdb_2993                   CCC(=O)C1CC1       6.90313    1.499240    1.385460   2.5550   65.49 -0.2414 -0.0067  0.2347   928.7812  0.147281 -309.736028 -309.728155 -309.727211 -309.768579  27.899 -1624.047885 -1634.216669 -1643.700840 -1513.473269
2993      gdb_2994                   CCC(=O)C1CN1       7.03182    1.529110    1.403420   2.4043   61.98 -0.2556 -0.0214  0.2342   897.8985  0.136271 -325.775843 -325.768181 -325.767237 -325.808102  26.782 -1500.427985 -1509.839992 -1518.731167 -1396.047510
2994      gdb_2995                   CCC(=O)C1CO1       5.13818    1.777350    1.473820   1.9443   57.64 -0.2495 -0.0250  0.2245   842.7333  0.123043 -345.650717 -345.643090 -345.642146 -345.683100  26.323 -1434.181232 -1442.726650 -1451.024829 -1336.616133
2995      gdb_2996                   CCC(=O)N1CC1       6.11008    1.722170    1.431570   2.9458   62.19 -0.2451  0.0086  0.2537   869.4085  0.135759 -325.781464 -325.773682 -325.772737 -325.814425  26.875 -1503.955213 -1513.291919 -1522.182467 -1400.015250
2996      gdb_2997                   CNC(=O)C1CC1       7.10769    1.566510    1.439900   3.3812   63.13 -0.2445  0.0356  0.2801   884.3761  0.136938 -325.801512 -325.793735 -325.792791 -325.833888  27.203 -1516.535513 -1525.875357 -1534.766532 -1412.228457
2997      gdb_2998                   CNC(=O)C1CN1       7.32948    1.593050    1.454800   3.5551   59.57 -0.2504  0.0203  0.2706   855.4898  0.126015 -341.842120 -341.834558 -341.833614 -341.874262  26.044 -1393.413227 -1401.998806 -1410.296985 -1295.336708
2998      gdb_2999                   CNC(=O)C1CO1       5.08249    1.927290    1.549600   2.5116   54.86 -0.2484  0.0172  0.2656   794.2341  0.113102 -361.720206 -361.712809 -361.711865 -361.752122  25.275 -1329.182034 -1336.982598 -1344.687781 -1237.701262
2999      gdb_3000                   CNC(=O)N1CC1       6.52104    1.778250    1.516610   2.8746   59.13 -0.2410  0.0411  0.2821   822.9582  0.125167 -341.842686 -341.834953 -341.834009 -341.875755  26.171 -1393.768398 -1402.246672 -1410.544851 -1296.273579
3000      gdb_3001                   COC(=O)C1CC1       7.24809    1.623100    1.493310   1.5577   58.70 -0.2686  0.0161  0.2847   847.2337  0.124709 -345.678871 -345.671470 -345.670526 -345.710730  25.703 -1451.848121 -1460.535355 -1468.833534 -1353.954206
3001      gdb_3002                   COC(=O)C1CN1       7.47141    1.651230    1.508650   2.0534   55.23 -0.2585  0.0008  0.2592   818.9209  0.113667 -361.717868 -361.710648 -361.709704 -361.749539  24.625 -1327.714918 -1335.626551 -1343.331734 -1236.080406
3002      gdb_3003                   COC(=O)C1CO1       5.42771    1.953470    1.604500   1.8404   51.08 -0.2707 -0.0074  0.2633   763.9888  0.100435 -381.591448 -381.584224 -381.583280 -381.623340  24.090 -1260.656168 -1267.676739 -1274.788926 -1175.897900
3003      gdb_3004                   COC(=O)N1CC1       6.30379    1.916040    1.561630   2.2184   55.30 -0.2574  0.0324  0.2898   784.5381  0.112985 -361.717972 -361.710635 -361.709691 -361.749881  24.717 -1327.780179 -1335.618394 -1343.323577 -1236.295014
3004      gdb_3005                   C1CC1C(=O)CO       7.09610    1.512160    1.392590   3.8854   58.71 -0.2429 -0.0077  0.2352   878.3874  0.123673 -345.649552 -345.641960 -345.641016 -345.681662  26.611 -1433.450184 -1442.017565 -1450.315744 -1335.713775
3005      gdb_3006                   OCC(=O)C1CN1       7.37301    1.554230    1.424100   1.9444   55.35 -0.2666 -0.0386  0.2280   838.9780  0.113153 -361.698233 -361.691131 -361.690186 -361.729684  24.989 -1315.393778 -1323.379458 -1331.084013 -1223.621215
3006      gdb_3007                   OCC(=O)C1CO1       5.43562    1.811820    1.506820   2.7472   50.95 -0.2697 -0.0424  0.2272   783.9437  0.099946 -381.573048 -381.566008 -381.565063 -381.604460  24.510 -1249.110003 -1256.246035 -1263.357595 -1164.050530
3007      gdb_3008                   C1CN1C(=O)CO       6.35605    1.753810    1.452970   3.8156   55.32 -0.2609 -0.0061  0.2548   812.7204  0.112743 -361.704371 -361.697154 -361.696210 -361.736093  25.069 -1319.245429 -1327.158945 -1334.864128 -1227.642920
3008      gdb_3009                    CC(CO)C1CC1       4.79857    1.587630    1.303390   1.3695   67.46 -0.2621  0.0794  0.3416   958.9579  0.170683 -310.904304 -310.895919 -310.894975 -310.936850  30.547 -1729.299970 -1740.924574 -1751.594737 -1605.351255
3009      gdb_3010                    CC(CO)C1CO1       4.88846    1.631760    1.331210   1.1263   60.39 -0.2646  0.0743  0.3389   911.0631  0.146822 -346.826923 -346.818773 -346.817829 -346.859406  28.783 -1544.409463 -1554.403799 -1563.887970 -1433.536153
3010      gdb_3011                    CC(CO)N1CC1       4.06843    2.015350    1.605320   2.5670   64.44 -0.2445  0.0836  0.3281   831.1898  0.159682 -326.943546 -326.935750 -326.934806 -326.975273  28.824 -1605.320507 -1616.425533 -1626.502700 -1487.235236
3011      gdb_3012                    CCC(C)C1CC1       4.57690    1.571020    1.285980   0.0772   74.56 -0.2710  0.0918  0.3627  1015.7505  0.194089 -274.982348 -274.973751 -274.972807 -275.015131  31.808 -1914.606515 -1927.875820 -1939.731975 -1777.691581
3012      gdb_3013                    CCC(C)C1CO1       5.45955    1.550480    1.376470   1.6625   67.32 -0.2612  0.0863  0.3475   947.1250  0.170474 -310.903412 -310.895116 -310.894172 -310.936101  29.897 -1728.740232 -1740.420684 -1751.090847 -1604.881250
3013      gdb_3014                    CCC(C)N1CC1       3.33079    2.297960    1.474770   0.9629   71.47 -0.2292  0.0895  0.3188   892.5628  0.182447 -291.017820 -291.009529 -291.008585 -291.050030  30.720 -1788.261343 -1800.833486 -1812.096645 -1657.364221
3014      gdb_3015                    CCC(O)C1CC1       5.05888    1.559710    1.306060   1.5094   67.62 -0.2587  0.0769  0.3356   974.2407  0.170534 -310.908741 -310.900329 -310.899385 -310.941423  30.648 -1732.084227 -1743.691889 -1754.362052 -1608.220853
3015      gdb_3016                    CCC(O)C1CN1       5.31568    1.552870    1.315140   1.6872   64.08 -0.2454  0.0716  0.3170   950.0530  0.159414 -326.948771 -326.940517 -326.939573 -326.981511  29.594 -1608.599241 -1619.416869 -1629.494036 -1491.149637
3016      gdb_3017                    CCC(O)C1CO1       6.21159    1.570850    1.437910   1.5106   60.38 -0.2641  0.0845  0.3486   892.1645  0.147358 -346.834331 -346.826560 -346.825616 -346.866232  28.204 -1549.058050 -1559.290212 -1568.774383 -1437.819529
3017      gdb_3018                    COC(C)C1CC1       4.02520    1.977730    1.553270   1.1516   67.92 -0.2484  0.0851  0.3334   874.8811  0.170331 -310.898648 -310.890301 -310.889357 -310.931350  30.062 -1725.750779 -1737.399229 -1748.069392 -1601.899955
3018      gdb_3019                    COC(C)C1CN1       4.08934    2.014640    1.572980   2.5209   64.15 -0.2359  0.0788  0.3146   847.0100  0.159514 -326.940196 -326.932053 -326.931108 -326.972630  28.947 -1603.218352 -1614.105633 -1624.182172 -1485.576729
3019      gdb_3020                    COC(C)C1CO1       4.99069    1.704180    1.384760   1.5588   60.83 -0.2546  0.0868  0.3415   898.1034  0.146169 -346.819476 -346.811271 -346.810327 -346.852361  28.463 -1539.736404 -1549.696226 -1559.180397 -1429.115352
3020      gdb_3021                    OCC(O)C1CC1       5.42747    1.566680    1.316540   2.5836   60.39 -0.2534  0.0657  0.3191   918.6232  0.147887 -346.832402 -346.824584 -346.823640 -346.864458  28.675 -1547.847585 -1558.050254 -1567.534425 -1436.706328
3021      gdb_3022                    OCC(O)C1CN1       6.31421    1.598200    1.463490   2.5245   56.70 -0.2379  0.0574  0.2953   848.1959  0.137029 -362.873906 -362.866319 -362.865375 -362.905573  27.529 -1425.287547 -1434.745990 -1443.637165 -1320.279564
3022      gdb_3023                    OCC(O)C1CO1       6.46314    1.602130    1.468330   2.3369   53.00 -0.2578  0.0721  0.3299   830.6439  0.124578 -382.757134 -382.749909 -382.748965 -382.788458  26.288 -1364.283005 -1373.080053 -1381.378232 -1265.797350
3023      gdb_3024                    C#CC#CC1CC1      14.26387    1.041490    1.032190   1.5218   78.14 -0.2295 -0.0116  0.2179  1102.2877  0.100641 -270.117027 -270.109946 -270.109002 -270.148100  25.782 -1372.980279 -1380.092466 -1387.204653 -1288.476152
3024      gdb_3025                    C#CC#CC1CN1      15.14071    1.046190    1.040020   1.1151   74.59 -0.2350 -0.0246  0.2103  1073.5113  0.089455 -286.154755 -286.147821 -286.146877 -286.185722  24.778 -1248.050768 -1254.366018 -1260.885209 -1169.857499
3025      gdb_3026                    C#CC#CC1CO1      16.63095    1.035930    1.029130   1.6841   69.92 -0.2483 -0.0324  0.2159  1065.9116  0.076513 -306.032266 -306.025433 -306.024488 -306.063177  24.009 -1183.458756 -1188.948832 -1194.874400 -1111.967911
3026      gdb_3027                    C1CC1C#CC#N      14.21654    1.044430    1.035500   5.7116   70.75 -0.2671 -0.0389  0.2282  1072.5538  0.090565 -286.218259 -286.211585 -286.210641 -286.249199  23.410 -1287.900099 -1294.378502 -1300.897693 -1209.689887
3027      gdb_3028                    N#CC#CC1CN1      15.08067    1.048880    1.043160   4.0364   67.31 -0.2666 -0.0524  0.2142  1044.3824  0.079328 -302.254301 -302.247775 -302.246831 -302.285122  22.429 -1161.912607 -1167.594701 -1173.520896 -1090.005096
3028      gdb_3029                    N#CC#CC1CO1      16.52703    1.039010    1.032560   4.5482   62.46 -0.2879 -0.0606  0.2274  1036.4911  0.066378 -322.130736 -322.124301 -322.123357 -322.161500  21.695 -1096.645396 -1101.496041 -1106.829240 -1031.439681
3029      gdb_3030                     C#CCCC1CC1      10.01610    1.081770    1.049890   0.8334   70.36 -0.2560  0.0595  0.3155  1120.0654  0.147281 -272.539126 -272.531320 -272.530376 -272.571350  28.521 -1637.165961 -1647.377415 -1656.861586 -1526.642173
3030      gdb_3031                     C#CCCC1CO1      10.98443    1.107480    1.076520   1.7247   63.27 -0.2609  0.0557  0.3165  1061.6720  0.123299 -308.461475 -308.453901 -308.452956 -308.493650  26.760 -1452.106027 -1460.685330 -1468.982881 -1354.666429
3031      gdb_3032                     C#CCCN1CC1      10.51650    1.140270    1.104330   1.2041   67.34 -0.2382  0.0571  0.2953  1058.3143  0.135577 -288.572843 -288.565246 -288.564302 -288.604811  27.406 -1509.719511 -1519.172934 -1528.064109 -1405.412455
3032      gdb_3033                     C#CCOC1CC1       5.36104    1.788850    1.438250   0.9912   62.25 -0.2497  0.0331  0.2828   840.6233  0.123115 -308.449457 -308.442010 -308.441066 -308.481426  26.902 -1444.564624 -1453.223620 -1461.521799 -1346.995759
3033      gdb_3034                     C1CC1CCC#N      10.10145    1.085550    1.053660   4.2133   65.34 -0.2929  0.0386  0.3316  1090.2489  0.137117 -288.648179 -288.640754 -288.639809 -288.680231  26.378 -1556.993529 -1566.554883 -1575.445431 -1452.739183
3034      gdb_3035                     N#CCCC1CN1      10.59289    1.095400    1.065730   2.9672   61.77 -0.2587  0.0331  0.2918  1059.6836  0.125976 -304.687053 -304.679807 -304.678863 -304.718938  25.360 -1432.783142 -1441.567641 -1449.865820 -1334.801377
3035      gdb_3036                     N#CCCC1CO1      11.03931    1.115600    1.084090   4.0480   58.28 -0.2835  0.0344  0.3179  1029.4733  0.113107 -324.569867 -324.562673 -324.561729 -324.601867  24.628 -1371.518811 -1379.447387 -1387.152570 -1280.346773
3036      gdb_3037                     C1CN1CCC#N      10.68760    1.140920    1.105430   4.0252   62.41 -0.2529  0.0357  0.2886  1031.5211  0.125349 -304.681399 -304.674166 -304.673222 -304.713225  25.306 -1429.235206 -1438.027862 -1446.326041 -1331.216418
3037      gdb_3038                     C1CC1NCC#N      10.31662    1.156920    1.119660   4.2414   62.18 -0.2382  0.0240  0.2622  1026.7322  0.125443 -304.679494 -304.672165 -304.671221 -304.711474  25.874 -1428.039802 -1436.772217 -1445.070396 -1330.117650
3038      gdb_3039                     C1CC1OCC#N       5.39682    1.829380    1.469490   3.1261   57.57 -0.2705  0.0117  0.2822   808.4726  0.112811 -324.556404 -324.549316 -324.548372 -324.588160  24.866 -1363.070657 -1371.065749 -1378.770932 -1271.745507
3039      gdb_3040                    C1CC1C#CC=O      13.13254    1.003100    1.000800   4.5074   68.89 -0.2592 -0.0553  0.2039  1125.1661  0.100680 -307.283919 -307.276675 -307.275730 -307.316063  24.452 -1341.030659 -1348.039934 -1355.151494 -1256.942570
3040      gdb_3041                    O=CC#CC1CN1      13.85763    1.009020    1.005190   3.2824   65.65 -0.2613 -0.0670  0.1943  1096.4309  0.089463 -323.320690 -323.313593 -323.312649 -323.352735  23.457 -1215.500621 -1221.712960 -1228.232151 -1137.727783
3041      gdb_3042                    O=CC#CC1CO1      14.66540    1.003950    0.995310   2.8374   60.29 -0.2735 -0.0725  0.2010  1086.4849  0.076472 -343.197784 -343.190762 -343.189818 -343.229868  22.741 -1150.646938 -1156.017788 -1161.943983 -1079.636137
3042      gdb_3043                     N=COCC1CN1      11.56642    1.135910    1.080020   4.3285   60.99 -0.2550  0.0206  0.2756  1056.1942  0.125215 -341.794931 -341.787459 -341.786515 -341.828061  25.286 -1363.801705 -1372.443759 -1380.741938 -1266.345165
3043      gdb_3044                     N=COCC1CO1       6.96165    1.500770    1.314640   3.9173   56.06 -0.2595  0.0234  0.2829   884.4108  0.112774 -361.677841 -361.670668 -361.669724 -361.709863  24.483 -1302.597615 -1310.538741 -1318.243924 -1211.183359
3044      gdb_3045                     C1CC1CCC=O      10.27432    1.018270    0.992980   2.8081   65.69 -0.2475 -0.0190  0.2284  1157.9233  0.147134 -309.716570 -309.708733 -309.707789 -309.749615  27.302 -1611.837815 -1622.029189 -1631.513360 -1501.573189
3045      gdb_3046                     O=CCCC1CO1      11.16640    1.044160    1.020890   2.7579   58.69 -0.2522 -0.0231  0.2291  1095.2583  0.123220 -345.638912 -345.631336 -345.630392 -345.671797  25.526 -1426.773488 -1435.350909 -1443.649088 -1329.523399
3046      gdb_3047                     C1CN1CCC=O       9.66576    1.094270    1.059200   2.5077   62.68 -0.2437 -0.0229  0.2208  1084.5762  0.135361 -325.749687 -325.742048 -325.741104 -325.782527  26.240 -1484.014859 -1493.441300 -1502.332475 -1379.998968
3047      gdb_3048                     C1CC1OCC=O      10.83209    1.122100    1.084980   2.7776   58.49 -0.2564 -0.0281  0.2283  1053.7350  0.122454 -345.630398 -345.622739 -345.621795 -345.663361  26.008 -1421.430877 -1429.956214 -1438.254393 -1324.229733
3048      gdb_3049                     C1CC1CNC=O       8.77999    1.216040    1.132270   3.7887   62.81 -0.2472  0.0338  0.2810  1026.5195  0.137255 -325.789564 -325.782058 -325.781114 -325.822285  26.350 -1509.038036 -1518.547935 -1527.439110 -1404.947470
3049      gdb_3050                     O=CNCC1CN1       9.33958    1.218960    1.136680   2.6756   59.32 -0.2510  0.0266  0.2776  1000.9620  0.126098 -341.828533 -341.821205 -341.820261 -341.861001  25.336 -1384.887263 -1393.619678 -1401.917857 -1287.015311
3050      gdb_3051                     O=CNCC1CO1       9.34623    1.257170    1.180200   2.4315   55.70 -0.2553  0.0268  0.2822   960.0700  0.113300 -361.711854 -361.704617 -361.703673 -361.744375  24.551 -1323.941079 -1331.842044 -1339.547227 -1232.839949
3051      gdb_3052                     C1CC1COC=O       7.31420    1.341980    1.220710   4.1730   58.50 -0.2751  0.0098  0.2850   953.5294  0.124445 -345.660642 -345.653359 -345.652414 -345.692918  25.215 -1440.409259 -1449.170540 -1457.468091 -1342.777016
3052      gdb_3053                     O=COCC1CN1      10.35111    1.173630    1.127390   4.4900   56.09 -0.2613  0.0041  0.2654  1003.5229  0.113143 -361.698635 -361.691457 -361.690513 -361.731108  24.221 -1315.646037 -1323.584026 -1331.289209 -1224.514788
3053      gdb_3054                     O=COCC1CO1       7.18579    1.475730    1.308190   5.0130   51.44 -0.2756  0.0055  0.2810   869.5690  0.100407 -381.580932 -381.573880 -381.572936 -381.613012  23.526 -1254.057284 -1261.185786 -1268.297973 -1169.416987
3054      gdb_3055                     CC#CCC1CC1       8.66109    1.076180    1.006800   0.1749   72.82 -0.2400  0.0622  0.3022  1186.7460  0.147200 -272.549011 -272.540693 -272.539748 -272.583123  28.652 -1643.368887 -1653.259057 -1662.742600 -1534.029837
3055      gdb_3056                     CC#CCC1CN1       8.85063    1.099530    1.026210   1.5139   69.35 -0.2416  0.0530  0.2947  1148.8185  0.136067 -288.588657 -288.580524 -288.579580 -288.622553  27.618 -1519.642938 -1528.760016 -1537.651191 -1416.545719
3056      gdb_3057                     CC#CCC1CO1       9.35639    1.091740    1.023140   1.6154   65.95 -0.2447  0.0560  0.3007  1137.7367  0.123188 -308.470648 -308.462581 -308.461637 -308.504711  26.910 -1457.862167 -1466.132108 -1474.430287 -1361.607306
3057      gdb_3058                     CC#CCN1CC1       5.86710    1.425810    1.280250   1.7018   68.66 -0.2328  0.0459  0.2787   972.9590  0.135635 -288.581144 -288.573069 -288.572125 -288.615229  27.539 -1514.928463 -1524.081937 -1532.973112 -1411.949843
3058      gdb_3059                     CN=COC1CC1      10.54475    1.165430    1.109730   2.8404   65.74 -0.2461  0.0253  0.2714  1080.8004  0.135256 -325.752207 -325.744458 -325.743513 -325.784700  27.016 -1485.596182 -1494.953596 -1503.844144 -1381.362545
3059      gdb_3060                     CCC#CC1CC1       8.32910    1.044380    0.995030   0.1881   74.89 -0.2264  0.0559  0.2823  1217.8093  0.147771 -272.550580 -272.542466 -272.541522 -272.584403  28.446 -1644.353449 -1654.371630 -1663.855801 -1534.833048
3060      gdb_3061                     CCC#CC1CN1      10.21097    1.001000    0.973550   1.9313   71.59 -0.2284  0.0381  0.2665  1218.5007  0.136611 -288.589622 -288.581620 -288.580676 -288.624359  27.430 -1520.248484 -1529.447766 -1538.338941 -1417.679000
3061      gdb_3062                     CCC#CC1CO1      11.12109    0.981670    0.964110   2.0980   67.62 -0.2459  0.0276  0.2735  1214.2296  0.123638 -308.468418 -308.460507 -308.459562 -308.503255  26.693 -1456.462822 -1464.830654 -1473.128206 -1360.693653
3062      gdb_3063                     C1CC1C#CCO       9.34082    1.021590    0.979110   1.2051   68.15 -0.2372  0.0336  0.2708  1179.1573  0.124055 -308.465594 -308.457674 -308.456729 -308.498872  27.208 -1454.690736 -1463.052921 -1471.350473 -1357.943281
3063      gdb_3064                     OCC#CC1CN1       9.13737    1.038540    0.995290   1.0870   64.08 -0.2401  0.0181  0.2581  1138.0402  0.113277 -324.507184 -324.499522 -324.498578 -324.540168  26.052 -1332.184664 -1339.819566 -1347.524749 -1241.630095
3064      gdb_3065                     OCC#CC1CO1      11.23627    0.991850    0.961820   1.4234   60.21 -0.2586  0.0101  0.2687  1153.0705  0.100258 -344.385642 -344.378053 -344.377109 -344.418720  25.335 -1268.186904 -1274.979061 -1282.091248 -1184.428885
3065      gdb_3066                     COC=NC1CC1      12.55772    1.051510    1.044820   2.7958   68.37 -0.2280  0.0232  0.2512  1146.2956  0.135415 -325.753541 -325.745664 -325.744719 -325.786356  27.069 -1486.433279 -1495.710372 -1504.600920 -1382.401699
3066      gdb_3067                      CCCCC1CC1       8.78822    0.959900    0.922860   0.0991   75.32 -0.2700  0.0935  0.3635  1327.6142  0.194549 -274.982287 -274.973701 -274.972757 -275.015656  31.089 -1914.568237 -1927.844445 -1939.700600 -1778.021024
3067      gdb_3068                      CCCCC1CO1       9.22174    0.985890    0.946870   1.7189   68.41 -0.2619  0.0928  0.3547  1262.5809  0.170556 -310.905322 -310.896963 -310.896019 -310.938670  29.355 -1729.938774 -1741.579693 -1752.249857 -1606.493321
3068      gdb_3069                      CCCCN1CC1       9.27497    1.007040    0.966360   1.0427   72.40 -0.2293  0.0912  0.3205  1260.8928  0.182828 -291.016020 -291.007622 -291.006678 -291.049188  30.002 -1787.131827 -1799.636826 -1810.899985 -1656.835858
3069      gdb_3070                      CCCOC1CC1       9.37758    1.065160    1.024830   0.9425   68.81 -0.2419  0.0937  0.3356  1199.4664  0.170301 -310.899612 -310.891252 -310.890308 -310.932864  29.632 -1726.355698 -1737.995990 -1748.666153 -1602.850004
3070      gdb_3071                      CCOCC1CC1       8.95943    1.080170    1.026780   0.8347   69.17 -0.2477  0.0925  0.3402  1192.5602  0.170620 -310.900102 -310.891764 -310.890819 -310.933370  29.383 -1726.663177 -1738.317274 -1748.986810 -1603.167523
3071      gdb_3072                      CCOCC1CN1       9.21543    1.097140    1.043030   2.4705   65.76 -0.2439  0.0789  0.3228  1156.9204  0.159407 -326.939536 -326.931354 -326.930410 -326.972738  28.378 -1602.804196 -1613.667004 -1623.744171 -1485.644500
3072      gdb_3073                      CCOCC1CO1       9.90457    1.077940    1.032060   2.3800   62.22 -0.2558  0.0850  0.3407  1152.4958  0.146546 -346.820834 -346.812737 -346.811792 -346.853967  27.672 -1540.588561 -1550.616155 -1560.099698 -1430.123131
3073      gdb_3074                      COCCC1CC1       9.57890    1.015000    0.976070   1.0314   68.72 -0.2497  0.0927  0.3424  1230.2077  0.170876 -310.895183 -310.886862 -310.885917 -310.928318  29.269 -1723.576460 -1735.241225 -1745.910761 -1599.997348
3074      gdb_3075                      COCCC1CO1      10.21390    1.040090    0.999560   1.1693   61.81 -0.2541  0.0920  0.3461  1168.8541  0.146851 -346.817778 -346.809677 -346.808733 -346.850884  27.554 -1538.670893 -1548.695977 -1558.180148 -1428.188521
3075      gdb_3076                      COCCN1CC1      10.19351    1.063550    1.022670   0.8903   65.71 -0.2335  0.0906  0.3241  1167.7837  0.159106 -326.927990 -326.919817 -326.918873 -326.961037  28.225 -1595.558977 -1606.427433 -1616.504600 -1478.302017
3076      gdb_3077                      C1CC1CCCO       9.23702    0.961520    0.924350   1.3110   68.07 -0.2614  0.0809  0.3423  1262.8933  0.171138 -310.902197 -310.893820 -310.892876 -310.935409  29.819 -1727.977808 -1739.607433 -1750.277596 -1604.447014
3077      gdb_3078                      OCCCC1CO1       9.78597    0.985310    0.947410   2.7663   61.17 -0.2636  0.0781  0.3417  1200.1671  0.147127 -346.824942 -346.816785 -346.815841 -346.858128  28.091 -1543.166368 -1553.156311 -1562.640482 -1432.734196
3078      gdb_3079                      C1CN1CCCO       9.73433    1.010650    0.968840   2.1266   65.16 -0.2311  0.0791  0.3102  1196.3784  0.159372 -326.935440 -326.927237 -326.926293 -326.968496  28.743 -1600.233919 -1611.083549 -1621.160716 -1482.982607
3079      gdb_3080                      C1CC1OCCO       6.31557    1.348260    1.277930   2.0862   61.20 -0.2549  0.0864  0.3413   978.7322  0.147517 -346.822341 -346.814544 -346.813600 -346.855126  27.846 -1541.534217 -1551.750063 -1561.234234 -1430.850414
3080      gdb_3081                   CC1C(C#C)N1C       3.61776    2.315580    1.944320   1.1162   67.24 -0.2214  0.0357  0.2571   748.1061  0.134592 -288.576123 -288.568173 -288.567229 -288.607726  28.931 -1511.777740 -1521.009652 -1529.900827 -1407.241643
3081      gdb_3082                   CC1C(C#N)N1C       3.60910    2.381570    1.983700   3.1103   61.92 -0.2470  0.0144  0.2614   721.2184  0.124357 -304.683134 -304.675564 -304.674619 -304.714533  26.813 -1430.323934 -1438.905120 -1447.202671 -1332.037200
3082      gdb_3083                   CC1C(C)C1C#C       3.37741    2.269710    1.872590   0.8589   70.45 -0.2372  0.0506  0.2879   784.1515  0.146441 -272.545389 -272.537241 -272.536297 -272.577250  29.875 -1641.096050 -1651.092896 -1660.577067 -1530.344476
3083      gdb_3084                   CC1C(C)C1C#N       3.38022    2.327610    1.908260   4.1687   65.07 -0.2805  0.0318  0.3122   757.0309  0.136342 -288.654312 -288.646579 -288.645635 -288.685936  27.653 -1560.842041 -1570.210123 -1579.101298 -1456.319122
3084      gdb_3085                   CC1C(O)C1C#C       3.60739    2.337790    1.984150   1.0958   63.30 -0.2470  0.0380  0.2850   724.9841  0.122715 -308.469258 -308.461360 -308.460415 -308.500958  28.552 -1456.989929 -1465.365919 -1473.663471 -1359.252265
3085      gdb_3086                   CC1C(O)C1C#N       3.64186    2.342500    1.980770   3.8663   58.24 -0.2728  0.0259  0.2988   708.0735  0.112695 -324.576679 -324.569261 -324.568317 -324.608009  26.332 -1375.793402 -1383.581416 -1391.286599 -1284.200934
3086      gdb_3087                   NC1C(N)C1C#N       3.71811    2.333910    1.996580   4.0978   58.47 -0.2312  0.0328  0.2639   700.5834  0.114855 -320.742924 -320.735630 -320.734686 -320.774012  26.523 -1319.238526 -1327.103724 -1334.808907 -1227.134010
3087      gdb_3088                   NC1C(O)C1C#N       3.78743    2.360410    2.039980   3.0844   54.86 -0.2400  0.0219  0.2619   677.6644  0.101905 -340.620625 -340.613407 -340.612462 -340.651700  25.865 -1254.765741 -1261.790077 -1268.901637 -1169.390632
3088      gdb_3089                   OC1C(O)C1C#C       3.92202    2.339870    2.079980   1.7487   56.18 -0.2365  0.0341  0.2706   674.0367  0.099790 -344.391557 -344.384423 -344.383479 -344.422340  26.530 -1271.898620 -1278.976294 -1286.088481 -1186.700468
3089      gdb_3090                   OC1C(O)C1C#N       3.93168    2.370890    2.087090   3.9556   51.05 -0.2633  0.0164  0.2797   654.7000  0.089338 -360.498298 -360.491421 -360.490477 -360.529072  24.630 -1190.275386 -1196.625150 -1203.144341 -1111.448961
3090      gdb_3091                   CC1C(C)C1C=O       3.58017    1.975060    1.612170   3.4656   65.88 -0.2409 -0.0154  0.2255   840.4652  0.146881 -309.721850 -309.713874 -309.712930 -309.753870  28.598 -1615.151063 -1625.255213 -1634.739384 -1504.243239
3091      gdb_3092                   CC1C(C)N1C=O       3.63289    2.333120    1.835780   3.6991   62.39 -0.2453  0.0109  0.2562   757.3529  0.135375 -325.778444 -325.770619 -325.769675 -325.810257  27.489 -1502.060136 -1511.369859 -1520.261034 -1397.399792
3092      gdb_3093                   CC1C(C=O)N1C       3.32400    2.542410    2.201630   1.5462   62.96 -0.2295 -0.0343  0.1952   706.9569  0.135102 -325.754527 -325.746830 -325.745886 -325.785862  27.546 -1487.052003 -1496.442048 -1505.333223 -1382.091710
3093      gdb_3094                   CC1C(O)C1C=O       3.85623    1.995200    1.673570   2.8114   58.86 -0.2413 -0.0186  0.2227   786.4513  0.123474 -345.645491 -345.637911 -345.636967 -345.677107  27.134 -1430.901870 -1439.476781 -1447.774960 -1332.855471
3094      gdb_3095                   OC1C(O)C1C=O       4.17644    2.007740    1.734580   4.7121   51.54 -0.2388 -0.0180  0.2208   735.3824  0.099911 -381.565482 -381.558319 -381.557374 -381.596758  25.567 -1244.362270 -1251.421118 -1258.532678 -1159.217456
3095      gdb_3096                    CC1C(C)C1CO       3.54570    1.959940    1.604900   1.2930   67.68 -0.2528  0.0758  0.3286   869.0372  0.170521 -310.902165 -310.893498 -310.892554 -310.935068  31.082 -1727.957728 -1739.405375 -1750.075538 -1604.233034
3096      gdb_3097                    CC1C(CO)N1C       3.83871    1.992550    1.662760   2.6145   64.56 -0.2130  0.0694  0.2823   831.8532  0.158394 -326.934229 -326.925641 -326.924697 -326.967046  30.324 -1599.474005 -1610.082045 -1620.159212 -1482.072719
3097      gdb_3098                    CC1C(O)C1CO       3.84868    2.060980    1.749200   3.1278   59.99 -0.2484  0.0595  0.3079   791.7343  0.147716 -346.829652 -346.821618 -346.820674 -346.861644  29.262 -1546.121935 -1556.189062 -1565.673233 -1434.940518
3098      gdb_3099                    CCC1C(C)C1C       3.46991    1.892120    1.552170   0.0542   74.57 -0.2567  0.0813  0.3380   931.1995  0.193921 -274.982310 -274.973411 -274.972467 -275.015306  32.396 -1914.582670 -1927.662467 -1939.518622 -1777.801395
3099      gdb_3100                    CCC1C(C)C1O       3.76399    1.898740    1.606460   1.2562   67.50 -0.2439  0.0618  0.3056   879.5430  0.170293 -310.906869 -310.898251 -310.897306 -310.939730  31.080 -1730.909530 -1742.387925 -1753.057461 -1607.158481
3100      gdb_3101                    CCC1C(C)N1C       3.63724    1.944780    1.595510   1.3477   71.30 -0.2101  0.0791  0.2892   895.9641  0.181930 -291.014970 -291.006175 -291.005231 -291.047962  31.580 -1786.472942 -1798.728821 -1809.991980 -1656.066532
3101      gdb_3102                    CCC1C(O)C1O       3.94643    1.968120    1.693060   2.3714   59.94 -0.2337  0.0454  0.2792   814.7698  0.146941 -346.830674 -346.822573 -346.821629 -346.862915  29.493 -1546.763249 -1556.788333 -1566.272504 -1435.738082
3102      gdb_3103                    CCN1C(C)C1C       3.55854    2.018390    1.629590   1.2798   71.65 -0.2105  0.0801  0.2906   885.2265  0.181804 -291.017996 -291.009230 -291.008286 -291.050839  31.671 -1788.371785 -1800.645861 -1811.909020 -1657.871875
3103      gdb_3104                    COC1C(C)C1C       3.53355    2.135280    1.733710   0.9979   67.93 -0.2335  0.0804  0.3139   840.2918  0.169920 -310.897519 -310.888879 -310.887935 -310.930154  30.700 -1725.042321 -1736.506911 -1747.177074 -1601.149454
3104      gdb_3105                    COC1C(C)C1O       3.85148    2.135420    1.788390   1.8025   60.74 -0.2271  0.0678  0.2949   791.5675  0.146597 -346.819711 -346.811482 -346.810538 -346.852150  29.127 -1539.883868 -1549.828631 -1559.312802 -1428.982948
3105      gdb_3106                    COC1C(O)C1O       3.87093    2.346320    1.983840   1.5322   53.10 -0.2302  0.0584  0.2886   709.4518  0.123840 -382.743932 -382.736505 -382.735561 -382.775141  27.053 -1355.998631 -1364.668923 -1372.967102 -1257.440812
3106      gdb_3107                    OCC1C(O)C1O       3.95458    2.148820    1.837540   3.1461   52.66 -0.2372  0.0387  0.2760   732.2304  0.124459 -382.751274 -382.743801 -382.742857 -382.782637  27.568 -1360.605802 -1369.247228 -1377.545407 -1262.144620
3107      gdb_3108                   C#CC12CC1CC2       5.83421    2.113630    1.834430   0.8024   68.70 -0.2301  0.0401  0.2702   723.9829  0.125016 -271.323089 -271.316622 -271.315678 -271.353031  25.230 -1501.943419 -1511.218002 -1519.516181 -1403.358618
3108      gdb_3109                   C#CC12CC1CO2       6.00910    2.237590    1.921760   1.9075   61.56 -0.2315  0.0154  0.2469   674.7848  0.100829 -307.234503 -307.228334 -307.227390 -307.264216  23.606 -1310.021674 -1317.705522 -1324.817709 -1224.408111
3109      gdb_3110                   C#CC12CC1OC2       6.29213    2.128530    1.836920   1.0367   61.08 -0.2346  0.0298  0.2644   687.4107  0.100889 -307.235414 -307.229222 -307.228278 -307.265160  23.651 -1310.593335 -1318.262750 -1325.374937 -1225.000479
3110      gdb_3111                   C#CC12CCC1N2       6.14116    2.119550    1.844860   1.8787   64.90 -0.2432  0.0319  0.2750   705.8501  0.113648 -287.362939 -287.356660 -287.355716 -287.392753  24.245 -1378.345481 -1386.848856 -1394.554039 -1286.057733
3111      gdb_3112                   C#CC12CCC1O2       6.46760    2.122000    1.853050   1.8850   61.33 -0.2444  0.0194  0.2638   690.8584  0.100677 -307.243079 -307.236869 -307.235925 -307.272850  23.691 -1315.403191 -1323.061311 -1330.173498 -1229.826024
3112      gdb_3113                   C#CC12CN1CC2       6.05924    2.176190    1.883760   1.6551   64.85 -0.2335  0.0191  0.2526   696.3935  0.113408 -287.358011 -287.351719 -287.350774 -287.387818  24.239 -1375.253117 -1383.748334 -1391.452889 -1282.960976
3113      gdb_3114                   N#CC12CC1CC2       5.82002    2.146600    1.857630   4.3164   62.83 -0.2700  0.0185  0.2885   698.6424  0.115034 -287.430903 -287.424845 -287.423901 -287.460649  22.927 -1420.993503 -1429.635557 -1437.340740 -1328.663084
3114      gdb_3115                   N#CC12CC1CN2       5.98584    2.205830    1.899610   4.8783   59.33 -0.2496  0.0061  0.2557   673.0374  0.103516 -303.464433 -303.458533 -303.457589 -303.494022  22.216 -1293.429708 -1301.281729 -1308.393916 -1207.378144
3115      gdb_3116                   N#CC12CC1CO2       5.99438    2.273010    1.947380   4.5933   55.81 -0.2627 -0.0086  0.2541   650.3290  0.090625 -323.338627 -323.332830 -323.331885 -323.368166  21.459 -1226.756250 -1233.784350 -1240.302914 -1147.410874
3116      gdb_3117                   N#CC12CC1NC2       6.09769    2.151250    1.850140   3.4012   59.48 -0.2387  0.0134  0.2520   679.6010  0.103622 -303.462312 -303.456371 -303.455427 -303.491960  22.294 -1292.098762 -1299.925054 -1307.037241 -1206.084221
3117      gdb_3118                   N#CC12CC1OC2       6.27785    2.161280    1.860260   2.8514   55.57 -0.2656  0.0062  0.2717   662.3342  0.090796 -323.341413 -323.335616 -323.334672 -323.370971  21.405 -1228.504490 -1235.532591 -1242.051782 -1149.171037
3118      gdb_3119                   N#CC12CCC1N2       6.13085    2.151320    1.867130   5.0232   59.16 -0.2811  0.0091  0.2902   681.0231  0.103498 -303.469034 -303.463127 -303.462183 -303.498673  22.081 -1296.316877 -1304.164505 -1311.276692 -1210.296689
3119      gdb_3120                   N#CC12CCC1O2       6.45209    2.153240    1.876890   4.2491   55.72 -0.2801 -0.0046  0.2755   666.1741  0.090424 -323.346816 -323.340968 -323.340024 -323.376413  21.581 -1231.894921 -1238.891019 -1245.410210 -1152.585941
3120      gdb_3121                   N#CC12CN1CC2       6.04295    2.211000    1.906810   4.5343   59.04 -0.2626 -0.0035  0.2591   671.8379  0.103247 -303.463214 -303.457301 -303.456357 -303.492835  22.067 -1292.664775 -1300.508637 -1307.620824 -1206.633291
3121      gdb_3122                   O=CC12CC1CC2       5.18969    2.250000    1.851810   3.1528   63.08 -0.2438 -0.0175  0.2263   707.5096  0.125386 -308.504896 -308.498548 -308.497604 -308.535055  23.798 -1479.353095 -1488.701724 -1496.999903 -1380.648439
3122      gdb_3123                   O=CC12CC1CO2       5.43971    2.368200    1.936120   4.2932   56.17 -0.2476 -0.0289  0.2186   660.7990  0.101102 -344.413850 -344.407777 -344.406833 -344.443793  22.266 -1285.887678 -1293.631139 -1300.743326 -1200.162418
3123      gdb_3124                   O=CC12CC1OC2       5.54947    2.272230    1.858680   2.5431   55.79 -0.2500 -0.0287  0.2213   670.5929  0.101207 -344.416076 -344.409974 -344.409029 -344.446067  22.280 -1287.284513 -1295.009776 -1302.121336 -1201.589374
3124      gdb_3125                   O=CC12CCC1N2       5.41043    2.258690    1.864870   3.1305   59.07 -0.2489 -0.0278  0.2211   688.6995  0.113991 -324.545574 -324.539374 -324.538430 -324.575624  22.954 -1356.274735 -1364.827055 -1372.532238 -1263.879055
3125      gdb_3126                   O=CC12CCC1O2       6.38359    2.158120    1.875490   3.8186   55.65 -0.2580 -0.0428  0.2152   677.1994  0.100675 -344.418857 -344.412632 -344.411687 -344.449038  22.479 -1289.029615 -1296.677695 -1303.789254 -1203.453703
3126      gdb_3127                   O=CC12CN1CC2       5.47241    2.287430    1.891180   2.8079   58.94 -0.2475 -0.0330  0.2145   682.5521  0.113671 -324.538764 -324.532538 -324.531594 -324.568849  22.952 -1352.001398 -1360.537403 -1368.242586 -1259.627681
3127      gdb_3128                    CCC12CC1CC2       5.20207    1.953350    1.722720   0.2980   71.28 -0.2428  0.0885  0.3313   821.1972  0.172289 -273.763117 -273.755893 -273.754949 -273.794168  27.700 -1777.379709 -1789.733479 -1800.403642 -1652.748892
3128      gdb_3129                    CCC12CC1CO2       5.28320    2.104420    1.831530   1.5483   64.27 -0.2286  0.0804  0.3090   762.1634  0.148155 -309.680919 -309.673922 -309.672978 -309.711840  26.245 -1589.466492 -1600.184973 -1609.669144 -1477.869036
3129      gdb_3130                    CCC12CC1OC2       5.52040    1.954080    1.726240   1.9094   63.79 -0.2290  0.0737  0.3027   785.0168  0.148139 -309.676327 -309.669328 -309.668384 -309.707325  26.188 -1586.584970 -1597.302197 -1606.786368 -1475.035833
3130      gdb_3131                    CCC12CCC1O2       5.65199    1.992360    1.774940   1.7879   64.07 -0.2440  0.0844  0.3285   778.9352  0.147918 -309.689612 -309.682542 -309.681597 -309.720655  26.395 -1594.921428 -1605.594101 -1615.077644 -1483.400528
3131      gdb_3132                    COC12CC1CC2       5.49305    2.120650    1.848660   0.8862   64.45 -0.2412  0.0988  0.3400   751.4373  0.148228 -309.676410 -309.669404 -309.668459 -309.707299  26.199 -1586.637054 -1597.349887 -1606.833431 -1475.019518
3132      gdb_3133                    COC12CC1OC2       5.87987    2.114940    1.848180   2.1144   57.10 -0.2334  0.0735  0.3069   716.7522  0.124074 -345.587398 -345.580628 -345.579683 -345.618134  24.706 -1394.447990 -1403.531183 -1411.828734 -1295.849383
3133      gdb_3134                    OCC12CC1CC2       5.35599    1.969510    1.737410   1.5121   64.04 -0.2490  0.0773  0.3263   773.5388  0.149084 -309.684377 -309.677443 -309.676499 -309.715185  26.304 -1591.636418 -1602.394432 -1611.878603 -1479.968054
3134      gdb_3135                    OCC12CC1CO2       5.65546    2.105110    1.817120   1.1477   56.76 -0.2347  0.0678  0.3025   717.5921  0.124921 -345.599182 -345.592488 -345.591544 -345.629898  24.847 -1401.842556 -1410.973439 -1419.271618 -1303.231399
3135      gdb_3136                    OCC12CC1OC2       5.68561    1.971380    1.738410   1.5683   56.71 -0.2370  0.0655  0.3025   737.6300  0.124966 -345.597078 -345.590396 -345.589451 -345.627749  24.762 -1400.522277 -1409.660690 -1417.958242 -1301.882882
3136      gdb_3137                    OCC12CCC1N2       5.69641    1.985420    1.770910   1.9189   60.28 -0.2503  0.0752  0.3255   749.7127  0.137977 -325.729141 -325.722403 -325.721459 -325.759976  25.253 -1471.122059 -1481.113885 -1490.005060 -1365.848012
3137      gdb_3138                    OCC12CCC1O2       5.87136    2.014680    1.797720   1.8523   56.81 -0.2571  0.0709  0.3280   730.3707  0.124887 -345.609914 -345.603221 -345.602277 -345.640641  24.817 -1408.576982 -1417.708493 -1426.006672 -1309.972728
3138      gdb_3139                    OCC12CN1CC2       5.52942    2.016650    1.776330   1.6216   60.20 -0.2365  0.0631  0.2996   746.9279  0.137500 -325.721867 -325.715062 -325.714117 -325.752653  25.420 -1466.557559 -1476.507342 -1485.397889 -1361.252764
3139      gdb_3140                   N=C1NCC11CO1       4.38606    2.795510    1.955690   3.8807   56.50 -0.2387  0.0132  0.2518   651.9723  0.102214 -340.594424 -340.588205 -340.587261 -340.624335  23.089 -1238.324378 -1245.975595 -1253.087782 -1152.218848
3140      gdb_3141                   N=C1OCC11CC1       4.38428    2.713200    1.957430   2.6185   59.32 -0.2562  0.0256  0.2819   669.8761  0.114358 -324.559213 -324.553035 -324.552091 -324.589151  23.187 -1364.833330 -1373.399455 -1381.104638 -1272.367369
3141      gdb_3142                   N=C1OCC11CN1       4.45537    2.778890    1.978650   1.4020   55.86 -0.2588  0.0110  0.2698   647.0292  0.103161 -340.600021 -340.594014 -340.593070 -340.629822  22.242 -1241.836546 -1249.620795 -1256.732982 -1155.661990
3142      gdb_3143                   N=C1OCC11CO1       4.58423    2.750410    1.968090   2.7418   52.25 -0.2727 -0.0005  0.2721   636.5598  0.090153 -360.476593 -360.470684 -360.469739 -360.506347  21.568 -1176.655304 -1183.612496 -1190.131059 -1097.188819
3143      gdb_3144                 C1CC2(C1=O)CC2       4.03508    2.744890    1.919300   2.8435   62.57 -0.2365 -0.0174  0.2191   693.9339  0.124790 -308.517192 -308.510593 -308.509649 -308.547837  24.532 -1487.068946 -1496.260070 -1504.558249 -1388.669259
3144      gdb_3145                   O=C1CCC11CN1       4.10646    2.801980    1.941720   1.9062   59.26 -0.2453 -0.0310  0.2143   671.0996  0.113689 -324.557383 -324.550994 -324.550050 -324.587751  23.522 -1363.684989 -1372.118710 -1379.823893 -1271.488856
3145      gdb_3146                   O=C1CCC11CO1       4.20929    2.757750    1.927410   3.2759   55.14 -0.2457 -0.0403  0.2054   661.7555  0.100690 -344.433965 -344.427666 -344.426722 -344.464308  22.892 -1298.510021 -1306.111665 -1313.223852 -1213.035765
3146      gdb_3147                 C1CC12C(=O)CN2       4.16533    2.767420    1.948300   2.4703   59.03 -0.2330 -0.0234  0.2096   671.9779  0.113429 -324.552283 -324.545877 -324.544932 -324.582574  23.835 -1360.484693 -1368.907746 -1376.612301 -1268.240242
3147      gdb_3148                 C1CC12C(=O)CO2       4.28230    2.774430    1.969830   1.2613   55.68 -0.2499 -0.0309  0.2190   655.0597  0.100607 -344.431636 -344.425383 -344.424439 -344.461754  23.000 -1297.048553 -1304.679062 -1311.791249 -1211.433107
3148      gdb_3149                   C1CC12CNC2=O       4.27760    2.743500    1.951570   3.6082   58.89 -0.2467  0.0348  0.2815   669.2731  0.114095 -324.582904 -324.576296 -324.575352 -324.613702  23.844 -1379.699646 -1387.995942 -1395.701125 -1287.773342
3149      gdb_3150                   O=C1NCC11CN1       4.35145    2.804130    1.970530   2.6318   55.37 -0.2506  0.0202  0.2707   646.9635  0.103059 -340.623533 -340.617191 -340.616247 -340.653829  22.831 -1256.590538 -1264.164571 -1271.276758 -1170.726599
3150      gdb_3151                   O=C1NCC11CO1       4.48199    2.761750    1.954580   4.0641   51.60 -0.2514  0.0095  0.2609   637.6288  0.090134 -360.500454 -360.494253 -360.493309 -360.530581  22.144 -1191.628296 -1198.402255 -1204.921446 -1112.395872
3151      gdb_3152                   C1CC12COC2=O       4.45115    2.714680    1.970680   4.2306   54.36 -0.2723  0.0079  0.2802   652.8882  0.102442 -344.464151 -344.458132 -344.457188 -344.494020  22.095 -1317.452008 -1325.229355 -1332.341542 -1231.680313
3152      gdb_3153                   O=C1OCC11CN1       4.53240    2.769170    1.988290   2.9514   51.04 -0.2739 -0.0074  0.2665   631.1622  0.091204 -360.503577 -360.497732 -360.496788 -360.533302  21.158 -1193.588006 -1200.585359 -1207.104550 -1114.103324
3153      gdb_3154                   O=C1OCC11CO1       4.65999    2.740270    1.976770   3.9226   47.31 -0.2787 -0.0192  0.2595   620.8066  0.078248 -380.379743 -380.373998 -380.373053 -380.409415  20.488 -1128.151995 -1134.323546 -1140.249114 -1055.371619
3154      gdb_3155                    CC1CCC11CC1       3.63385    2.624220    1.850300   0.1622   71.38 -0.2602  0.0929  0.3531   773.5312  0.171871 -273.764529 -273.757266 -273.756322 -273.795500  28.110 -1778.265752 -1790.595049 -1801.265212 -1653.584734
3155      gdb_3156                    CC1CCC11CO1       3.73164    2.684110    1.863980   1.7835   64.01 -0.2548  0.0774  0.3322   737.3761  0.148019 -309.691591 -309.684615 -309.683671 -309.722307  26.427 -1596.163268 -1606.894927 -1616.379098 -1484.437173
3156      gdb_3157                    CC1COC11CC1       3.94397    2.621890    1.916410   1.7269   64.09 -0.2234  0.0832  0.3067   731.2122  0.147730 -309.686189 -309.679072 -309.678127 -309.717384  26.610 -1592.773464 -1603.416644 -1612.900188 -1481.347946
3157      gdb_3158                    CC1OCC11CC1       4.03094    2.540300    1.891690   1.7056   64.14 -0.2394  0.0785  0.3179   734.8483  0.147975 -309.686797 -309.679749 -309.678805 -309.717700  26.423 -1593.154990 -1603.841468 -1613.325639 -1481.546239
3158      gdb_3159                    CC1OCC11CN1       4.08621    2.578980    1.900490   1.9755   60.61 -0.2437  0.0663  0.3100   714.0640  0.136777 -325.728271 -325.721387 -325.720442 -325.759062  25.499 -1470.576127 -1480.476336 -1489.366884 -1365.274469
3159      gdb_3160                    CC1OCC11CO1       4.15408    2.591310    1.899920   1.7005   56.96 -0.2524  0.0760  0.3285   700.0347  0.123995 -345.611057 -345.604272 -345.603328 -345.641782  24.784 -1409.294225 -1418.368005 -1426.666184 -1310.688716
3160      gdb_3161                    OC1CCC11CC1       3.72841    2.694380    1.897570   1.4468   64.24 -0.2519  0.0811  0.3331   726.0814  0.148659 -309.691414 -309.684511 -309.683567 -309.721991  26.723 -1596.052199 -1606.829666 -1616.313837 -1484.238880
3161      gdb_3162                    OC1CCC11CN1       3.76357    2.741030    1.908460   1.4489   60.66 -0.2400  0.0723  0.3123   705.0770  0.137544 -325.733758 -325.727043 -325.726099 -325.764144  25.769 -1474.019269 -1484.025527 -1492.916702 -1368.463470
3162      gdb_3163                    OC1CCC11CO1       3.83597    2.785610    1.920780   2.1637   57.22 -0.2548  0.0587  0.3135   688.3455  0.124445 -345.615452 -345.608685 -345.607741 -345.645963  25.278 -1412.052127 -1421.137203 -1429.435382 -1313.312331
3163      gdb_3164                    OC1COC11CC1       4.00108    2.744060    1.961910   2.3565   57.47 -0.2270  0.0623  0.2893   683.9359  0.124141 -345.608670 -345.601807 -345.600863 -345.639452  25.450 -1407.796361 -1416.821196 -1425.119375 -1309.226620
3164      gdb_3165                   C1CC12CC=CC2       5.46879    2.322270    1.926140   0.0532   68.79 -0.2324  0.0320  0.2643   716.9603  0.149819 -272.582516 -272.576189 -272.575245 -272.613041  24.753 -1664.393576 -1675.533116 -1685.017287 -1552.803651
3165      gdb_3166                   C1CC12CN=CO2       6.10433    2.458470    2.068110   1.7383   57.52 -0.2361  0.0237  0.2598   643.9615  0.114788 -324.573338 -324.567462 -324.566518 -324.603184  22.122 -1373.696895 -1382.452528 -1390.157711 -1281.173203
3166      gdb_3167                   C1OC11CC=CC1       5.76932    2.392020    1.964970   1.7581   61.59 -0.2443  0.0240  0.2683   675.5181  0.125783 -308.508949 -308.502907 -308.501962 -308.538944  23.201 -1481.896389 -1491.437036 -1499.734587 -1383.088822
3167      gdb_3168                 C1CC2(CC2)C=C1       5.52406    2.283320    1.907410   0.1560   70.45 -0.2177  0.0300  0.2477   725.5603  0.150010 -272.584377 -272.578022 -272.577078 -272.614577  24.898 -1665.561371 -1676.683340 -1686.167511 -1553.767505
3168      gdb_3169                   C1CC12COC=N2       6.09502    2.427190    2.041390   1.4295   58.37 -0.2303  0.0217  0.2520   648.3844  0.115066 -324.575010 -324.569147 -324.568203 -324.604790  22.049 -1374.746090 -1383.509880 -1391.215063 -1282.180982
3169      gdb_3170                   C1CC12C=CCO2       5.89784    2.429020    2.021850   1.3594   64.20 -0.2095  0.0172  0.2267   671.8716  0.125467 -308.503515 -308.497387 -308.496443 -308.533442  23.577 -1478.486505 -1487.973186 -1496.271365 -1379.636267
3170      gdb_3171                   C1NC11CCC=C1       5.69268    2.316450    1.918710   1.4223   67.27 -0.2207  0.0178  0.2385   703.9577  0.138778 -288.627624 -288.621359 -288.620415 -288.658252  23.965 -1544.095081 -1554.384346 -1563.275521 -1438.947163
3171      gdb_3172                   C1OC11CCC=C1       5.84304    2.330100    1.920040   1.9540   62.90 -0.2399  0.0120  0.2519   688.1449  0.125993 -308.510782 -308.504627 -308.503682 -308.541284  23.232 -1483.046613 -1492.516351 -1500.813903 -1384.557193
3172      gdb_3173                  C1CCC2(C1)CC2       5.05436    2.178540    1.841940   0.2170   70.68 -0.2584  0.0930  0.3514   771.8730  0.173923 -273.789697 -273.783023 -273.782079 -273.820672  26.286 -1794.058899 -1806.757798 -1817.427961 -1669.380390
3173      gdb_3174                  C1CC2(CC2)OC1       5.34611    2.312810    1.952800   1.4498   64.06 -0.2241  0.0877  0.3118   717.7541  0.149675 -309.711101 -309.704582 -309.703638 -309.742434  24.899 -1608.405968 -1619.424399 -1628.908570 -1497.067047
3174      gdb_3175                    C1CC12CCOC2       5.28950    2.259740    1.930400   1.5853   63.73 -0.2405  0.0931  0.3336   718.7398  0.149924 -309.707600 -309.701045 -309.700101 -309.738517  24.690 -1606.209059 -1617.204900 -1626.689071 -1494.609094
3175      gdb_3176                    C1CC12COCO2       5.64441    2.387340    2.037280   1.3114   56.71 -0.2477  0.0883  0.3360   667.7131  0.125896 -345.632155 -345.625882 -345.624937 -345.662711  23.157 -1422.533410 -1431.928475 -1440.226026 -1323.821852
3176      gdb_3177                    C1NC11CCOC1       5.53989    2.258270    1.911300   1.5348   60.04 -0.2396  0.0750  0.3146   703.8903  0.138827 -325.748612 -325.742299 -325.741355 -325.779277  23.716 -1483.340287 -1493.598804 -1502.489979 -1377.959563
3177      gdb_3178                  C1CCC2(C1)CO2       5.29735    2.241350    1.877670   1.8090   63.41 -0.2542  0.0787  0.3329   729.4682  0.149795 -309.716743 -309.710295 -309.709351 -309.747471  24.757 -1611.946374 -1623.009358 -1632.493529 -1500.227809
3178      gdb_3179                    C1OC11CCOC1       5.68874    2.276590    1.917850   2.3131   56.37 -0.2487  0.0776  0.3263   686.9109  0.125921 -345.632413 -345.626201 -345.625257 -345.662883  23.074 -1422.695307 -1432.128650 -1440.426829 -1323.929783
3179      gdb_3180                  CC1(CC1)C2CC2       4.64233    1.961890    1.787970   0.0380   71.21 -0.2431  0.0878  0.3309   814.0872  0.171599 -273.759553 -273.752083 -273.751139 -273.790974  28.880 -1775.143267 -1787.342670 -1798.012833 -1650.744628
3180      gdb_3181                  CC1(CC1)C1CO1       4.38356    2.286150    1.867720   1.7351   63.77 -0.2621  0.0967  0.3588   746.8521  0.147637 -309.686114 -309.678907 -309.677963 -309.717067  27.091 -1592.726401 -1603.313105 -1612.797276 -1481.149026
3181      gdb_3182                  CC1(CC1)N2CC2       4.29399    2.381170    1.918900   0.9863   67.74 -0.2185  0.0929  0.3114   748.7238  0.159426 -289.794194 -289.786894 -289.785950 -289.825221  28.063 -1648.276635 -1659.693534 -1669.770701 -1530.008132
3182      gdb_3183                  CC1(CN1)C1CN1       4.86945    2.027370    1.815410   2.7411   64.07 -0.2374  0.0662  0.3037   766.0916  0.149329 -305.841708 -305.834593 -305.833649 -305.872742  26.893 -1529.487927 -1540.131734 -1549.615905 -1417.601189
3183      gdb_3184                  CC1(CN1)C1CO1       5.00022    2.043960    1.836490   1.7202   60.50 -0.2468  0.0770  0.3237   746.9394  0.136634 -325.725688 -325.718688 -325.717744 -325.756565  26.101 -1468.955271 -1478.782689 -1487.673864 -1363.707579
3184      gdb_3185                  CC1(CO1)C1CC1       4.43120    2.328250    1.877770   1.7263   63.60 -0.2626  0.0923  0.3549   744.0882  0.147568 -309.689751 -309.682540 -309.681596 -309.720745  27.184 -1595.008651 -1605.592846 -1615.077017 -1483.457004
3185      gdb_3186                  CC1(CO1)C1CN1       4.51199    2.365510    1.911430   2.1557   59.89 -0.2438  0.0875  0.3313   718.4726  0.136575 -325.729335 -325.722286 -325.721342 -325.760247  26.119 -1471.243796 -1481.040467 -1489.931642 -1366.018067
3186      gdb_3187                  CC1(CO1)C1CO1       5.07771    2.061720    1.843980   0.3845   56.86 -0.2646  0.0768  0.3414   729.8689  0.123674 -345.608658 -345.601692 -345.600748 -345.639601  25.461 -1407.788831 -1416.749032 -1425.047211 -1309.320119
3187      gdb_3188                  C1CC1C2(CC2)O       5.01818    1.989640    1.853670   1.2994   64.36 -0.2445  0.0735  0.3179   767.1963  0.147883 -309.686571 -309.679431 -309.678487 -309.717453  27.676 -1593.013173 -1603.641920 -1613.126091 -1481.391244
3188      gdb_3189                  OC1(CC1)C1CN1       5.12879    2.027270    1.876160   1.5645   60.68 -0.2345  0.0602  0.2947   741.0097  0.136840 -325.726991 -325.719978 -325.719034 -325.757821  26.657 -1469.772915 -1479.592176 -1488.483351 -1364.495730
3189      gdb_3190                  OC1(CC1)C1CO1       4.59024    2.294760    1.902190   1.3454   56.62 -0.2582  0.0714  0.3296   705.7158  0.123889 -345.608193 -345.601232 -345.600288 -345.638988  25.979 -1407.497039 -1416.460378 -1424.758557 -1308.935456
3190      gdb_3191                  C1C2C=CC1C=C2       4.29503    3.595210    3.176630   0.0179   63.58 -0.2187 -0.0005  0.2181   544.6956  0.128338 -271.369084 -271.364215 -271.363271 -271.397203  21.082 -1530.805695 -1541.083038 -1549.381217 -1431.076945
3191      gdb_3192                  O1C2C=CC1C=C2       4.55635    3.697360    3.291540   1.7394   55.61 -0.2191 -0.0172  0.2019   508.2855  0.103739 -307.281910 -307.277175 -307.276230 -307.309961  19.963 -1339.769993 -1348.353689 -1355.465248 -1253.113510
3192      gdb_3193                   C1CC2CC1C=C2       3.93118    3.418160    3.004270   0.2258   67.00 -0.2320  0.0248  0.2567   589.6468  0.152665 -272.595294 -272.590064 -272.589120 -272.623823  22.312 -1672.411886 -1684.239804 -1693.723975 -1559.569453
3193      gdb_3194                   C1CC2OC1C=C2       4.17940    3.526130    3.101560   1.6125   59.47 -0.2435  0.0133  0.2568   551.6013  0.128454 -308.516376 -308.511330 -308.510385 -308.544821  20.954 -1486.556898 -1496.722544 -1505.020096 -1386.776692
3194      gdb_3195                   C1OC2CC1C=C2       4.15397    3.541080    3.156920   1.4993   59.96 -0.2368  0.0098  0.2466   547.0879  0.128515 -308.512721 -308.507733 -308.506789 -308.541082  20.832 -1484.263353 -1494.465394 -1502.763573 -1384.430436
3195      gdb_3196                   C1OC2OC1C=C2       4.41530    3.677400    3.276310   1.7460   52.39 -0.2464 -0.0014  0.2451   508.6929  0.104259 -344.436564 -344.431778 -344.430834 -344.464814  19.436 -1300.140917 -1308.691982 -1315.804169 -1213.353285
3196      gdb_3197                    C1CC2CC1CO2       3.87658    3.325470    2.909460   1.6003   62.33 -0.2355  0.0828  0.3182   596.6758  0.152440 -309.733696 -309.728286 -309.727342 -309.762580  22.267 -1622.584534 -1634.298872 -1643.783043 -1509.708843
3197      gdb_3198                    C1CC2CCC1C2       3.68948    3.201000    2.765620   0.0607   69.16 -0.2839  0.0780  0.3619   641.2728  0.176672 -273.812948 -273.807327 -273.806383 -273.841982  23.683 -1808.649110 -1822.008777 -1832.678940 -1682.752607
3198      gdb_3199                    C1CC2CCC1O2       3.92969    3.290820    2.836110   1.4252   61.78 -0.2501  0.0772  0.3273   603.2163  0.152660 -309.738888 -309.733430 -309.732485 -309.767907  22.298 -1625.842561 -1637.526779 -1647.010322 -1513.051583
3199      gdb_3200                    C1CC2OCC1O2       4.13485    3.440200    2.994230   1.7508   54.85 -0.2506  0.0837  0.3343   558.2522  0.128578 -345.663299 -345.658110 -345.657166 -345.692089  20.700 -1442.076550 -1452.151835 -1460.450014 -1342.256811
3200      gdb_3201                    C1OC2CC1CO2       4.10431    3.464790    3.055220   2.4849   55.12 -0.2475  0.0878  0.3353   552.7923  0.128648 -345.659797 -345.654708 -345.653764 -345.688445  20.536 -1439.879014 -1450.017049 -1458.315228 -1339.970168
3201      gdb_3202                    C1OC2COC1C2       4.07978    3.448830    3.059440   1.3342   55.48 -0.2416  0.0938  0.3354   553.3466  0.128276 -345.651520 -345.646374 -345.645430 -345.680182  20.786 -1434.685122 -1444.787389 -1453.085568 -1334.785062
3202      gdb_3203                   CC1C2CC2C1=O       3.40842    3.229700    1.990120   3.1588   61.18 -0.2357 -0.0087  0.2270   679.7664  0.125066 -308.512092 -308.505571 -308.504627 -308.542332  24.479 -1483.868650 -1493.108720 -1501.406899 -1385.214822
3203      gdb_3204                   CC1C2CN2C1=O       3.51731    3.326550    2.069490   3.8424   56.94 -0.2452 -0.0115  0.2338   650.9124  0.113558 -324.558175 -324.551796 -324.550852 -324.588291  23.539 -1364.181976 -1372.621972 -1380.327155 -1271.827711
3204      gdb_3205                   CC1C2NC2C1=O       3.49822    3.274360    2.025150   3.6452   57.76 -0.2350 -0.0176  0.2174   657.3511  0.113362 -324.545475 -324.539064 -324.538119 -324.575634  23.815 -1356.212611 -1364.632527 -1372.337083 -1263.885330
3205      gdb_3206                   CC1C2OC2C1=O       3.54417    3.328270    2.054490   2.7720   53.85 -0.2432 -0.0299  0.2133   638.0078  0.100610 -344.426408 -344.420094 -344.419149 -344.456540  23.012 -1293.767936 -1301.360167 -1308.471727 -1208.161275
3206      gdb_3207                   CC1N2CC2C1=O       3.58909    3.249910    2.025810   2.0706   57.86 -0.2420 -0.0232  0.2189   655.1656  0.113300 -324.547957 -324.541590 -324.540646 -324.578035  23.622 -1357.770089 -1366.217615 -1373.922798 -1265.391979
3207      gdb_3208                   CN1C2CC2C1=O       3.87652    3.196420    2.051010   3.6287   58.22 -0.2350  0.0136  0.2486   648.7055  0.113804 -324.566515 -324.560090 -324.559146 -324.596750  23.436 -1369.415401 -1377.826531 -1385.531714 -1277.135810
3208      gdb_3209                   OC1C2CC2C1=O       3.60203    3.280190    2.058430   2.0937   54.13 -0.2324 -0.0180  0.2145   630.7178  0.101504 -344.434827 -344.428540 -344.427595 -344.464919  23.213 -1299.050934 -1306.660108 -1313.771668 -1213.419173
3209      gdb_3210                   OC1C2CN2C1=N       3.60275    3.421340    2.118990   4.2957   55.15 -0.2488 -0.0014  0.2474   620.7234  0.102267 -340.578657 -340.572451 -340.571506 -340.608586  23.075 -1228.430444 -1236.089819 -1243.201378 -1142.336209
3210      gdb_3211                   OC1C2CN2C1=O       3.54485    3.524940    2.134340   2.6297   50.00 -0.2431 -0.0216  0.2216   603.5750  0.089909 -360.478880 -360.472707 -360.471763 -360.508877  22.322 -1178.090417 -1184.881947 -1191.401138 -1098.776417
3211      gdb_3212                   OC1C2NC2C1=O       3.69575    3.285790    2.082800   4.3094   50.41 -0.2317 -0.0296  0.2020   611.4228  0.090224 -360.468392 -360.462422 -360.461478 -360.498209  22.182 -1171.509102 -1178.428017 -1184.947208 -1092.082151
3212      gdb_3213                   OC1C2OC2C1=O       3.61943    3.433510    2.085480   2.4229   46.88 -0.2435 -0.0401  0.2034   597.4201  0.076681 -380.343633 -380.337397 -380.336452 -380.373905  21.899 -1105.492645 -1111.356090 -1117.281657 -1033.088774
3213      gdb_3214                  CC1C(O)C2CN12       3.40809    3.218790    2.201920   1.8961   59.79 -0.2297  0.0626  0.2923   661.4908  0.136937 -325.725274 -325.718383 -325.717439 -325.755702  26.024 -1468.695482 -1478.591299 -1487.482474 -1363.166039
3214      gdb_3215                    CC1C2CC2C1C       3.24168    2.986450    2.058260   0.2861   70.25 -0.2497  0.0867  0.3364   738.4630  0.172126 -273.760271 -273.753060 -273.752116 -273.790846  28.148 -1775.593819 -1787.955746 -1798.625909 -1650.664307
3215      gdb_3216                    CC1C2CC2C1O       3.40950    3.062750    2.146110   1.3866   63.34 -0.2476  0.0720  0.3196   687.4892  0.148544 -309.687623 -309.680591 -309.679647 -309.718189  26.885 -1593.673312 -1604.369831 -1613.854002 -1481.853091
3216      gdb_3217                    CC1C2NC2C1O       3.47367    3.156700    2.216030   2.6337   59.70 -0.2368  0.0745  0.3113   659.7437  0.137687 -325.730390 -325.723759 -325.722815 -325.760600  25.561 -1471.905818 -1481.964787 -1490.855962 -1366.239578
3217      gdb_3218                    CC1C2OC2C1C       3.31714    3.163370    2.142710   1.7727   63.15 -0.2492  0.0931  0.3422   692.4617  0.147830 -309.685045 -309.678039 -309.677095 -309.715562  26.607 -1592.055594 -1602.768428 -1612.252599 -1480.204625
3218      gdb_3219                    CC1C2OC2C1O       3.49249    3.227650    2.235560   1.8625   55.89 -0.2503  0.0766  0.3269   642.2790  0.124718 -345.612640 -345.606036 -345.605092 -345.642905  24.942 -1410.287572 -1419.474931 -1427.773110 -1311.393409
3219      gdb_3220                    OC1C2CC2C1O       3.67250    3.110950    2.268340   2.2301   55.60 -0.2554  0.0656  0.3210   631.0059  0.125628 -345.616998 -345.610505 -345.609561 -345.647062  25.030 -1413.022256 -1422.279269 -1430.577448 -1314.001963
3220      gdb_3221                    OC1C2NC2C1O       3.46848    3.346200    2.290640   3.5606   52.37 -0.2355  0.0622  0.2977   613.3968  0.114207 -361.656187 -361.649790 -361.648845 -361.686542  24.217 -1289.009535 -1297.437608 -1305.142164 -1196.549221
3221      gdb_3222                    OC1C2OC2C1O       3.50209    3.399570    2.302340   2.1889   48.73 -0.2449  0.0556  0.3005   597.8613  0.101073 -381.536295 -381.529830 -381.528886 -381.567198  23.670 -1226.047164 -1233.544015 -1240.656202 -1140.668290
3222      gdb_3223                  CC12CC1C1CC21       4.98408    2.610120    2.249750   0.3712   67.13 -0.2032  0.0901  0.2933   671.2039  0.148777 -272.514475 -272.508201 -272.507257 -272.543961  25.545 -1621.697237 -1632.870034 -1642.354205 -1509.455329
3223      gdb_3224                  CC12CC1C1CN21       4.93408    2.777300    2.352810   1.3658   63.88 -0.2164  0.0757  0.2921   639.8590  0.137022 -288.555332 -288.549165 -288.548221 -288.584766  24.701 -1498.731200 -1509.081961 -1517.973136 -1392.834037
3224      gdb_3225                  CC12CC1C1NC21       5.11332    2.653690    2.294430   1.6661   63.81 -0.2027  0.0828  0.2855   647.7511  0.137174 -288.554600 -288.548456 -288.547512 -288.584003  24.783 -1498.271864 -1508.637058 -1517.528233 -1392.355247
3225      gdb_3226                  CC12CC1C1OC21       5.18851    2.682920    2.320030   1.9413   59.75 -0.2259  0.0670  0.2930   629.4761  0.124496 -308.439671 -308.433621 -308.432676 -308.469047  24.010 -1438.423820 -1447.959447 -1456.256999 -1339.227825
3226      gdb_3227                  CC12CC1N1CC21       5.20034    2.651240    2.278400   1.6274   63.68 -0.2167  0.0743  0.2909   649.6229  0.137185 -288.552886 -288.546743 -288.545799 -288.582309  24.580 -1497.196313 -1507.562135 -1516.453310 -1391.292247
3227      gdb_3228                  CC12CN1C1CC21       5.17681    2.715350    2.323010   1.5344   63.58 -0.2160  0.0775  0.2935   642.5024  0.137042 -288.555445 -288.549299 -288.548355 -288.584842  24.701 -1498.802109 -1509.166048 -1518.057223 -1392.881727
3228      gdb_3229                  CC12NC1C1CC21       5.23354    2.633990    2.298520   1.7787   63.83 -0.2014  0.0833  0.2846   648.5009  0.137183 -288.557016 -288.550883 -288.549938 -288.586398  24.787 -1499.787926 -1510.160022 -1519.050569 -1393.858131
3229      gdb_3230                  CC12NC1C1NC21       5.34175    2.662840    2.311430   2.9546   60.64 -0.1972  0.0741  0.2714   630.6225  0.125269 -304.586424 -304.580370 -304.579425 -304.615778  24.154 -1369.637539 -1379.170028 -1387.467580 -1270.067548
3230      gdb_3231                  CC12NC1C1OC21       5.42525    2.693890    2.336840   3.4609   56.56 -0.2172  0.0596  0.2769   612.3895  0.112643 -324.471313 -324.465359 -324.464415 -324.500637  23.345 -1309.675289 -1318.381976 -1326.087159 -1216.824037
3231      gdb_3232                  CC12OC1C1CC21       5.40373    2.656790    2.330020   1.8898   59.89 -0.2262  0.0691  0.2953   631.0308  0.124448 -308.444609 -308.438550 -308.437606 -308.473978  24.103 -1441.522460 -1451.052439 -1459.350618 -1342.322072
3232      gdb_3233                  CC12OC1C1NC21       5.53508    2.682770    2.340240   3.3066   56.68 -0.2193  0.0611  0.2803   613.7265  0.112613 -324.473847 -324.467877 -324.466933 -324.503185  23.424 -1311.265397 -1319.962044 -1327.667227 -1218.422930
3233      gdb_3234                  CC12OC1C1OC21       5.62921    2.712150    2.363200   3.2974   52.71 -0.2477  0.0460  0.2936   596.0315  0.099958 -344.357220 -344.351352 -344.350408 -344.386523  22.618 -1250.351843 -1258.223943 -1265.336130 -1164.224978
3234      gdb_3235                  OC12CC1C1CC21       5.13446    2.664140    2.304600   1.0861   59.71 -0.2091  0.0797  0.2888   626.0347  0.124966 -308.435951 -308.429961 -308.429017 -308.465153  24.473 -1436.089487 -1445.662764 -1453.960943 -1336.784305
3235      gdb_3236                  OC12CC1C1NC21       5.26706    2.709090    2.350600   1.0454   56.37 -0.2087  0.0730  0.2817   602.8075  0.113516 -324.475651 -324.469832 -324.468888 -324.504724  23.626 -1312.397423 -1321.188824 -1328.894007 -1219.388666
3236      gdb_3237                  OC12CC1C1OC21       5.34188    2.742100    2.378500   0.9706   52.35 -0.2323  0.0608  0.2932   584.4690  0.100856 -344.360007 -344.354299 -344.353354 -344.389026  22.833 -1252.100711 -1260.073213 -1267.184772 -1165.795633
3237      gdb_3238                  OC12CC1N1CC21       5.35737    2.710720    2.336450   2.6057   56.36 -0.2210  0.0688  0.2898   604.2059  0.113322 -324.473588 -324.467734 -324.466790 -324.502715  23.505 -1311.102872 -1319.872310 -1327.577493 -1218.128001
3238      gdb_3239                    C1CC1CC2CC2       7.76369    1.269600    1.251070   0.0735   71.66 -0.2660  0.0981  0.3641  1028.8269  0.172256 -273.758273 -273.750869 -273.749925 -273.790113  27.864 -1774.340056 -1786.580874 -1797.251037 -1650.204343
3239      gdb_3240                  C(C1CC1)C1CO1       7.13889    1.496150    1.365450   1.6933   64.19 -0.2588  0.0985  0.3573   911.6136  0.148290 -309.680487 -309.673330 -309.672386 -309.712245  26.114 -1589.195408 -1599.813488 -1609.297659 -1478.123177
3240      gdb_3241                    C1CC1CN2CC2       8.01379    1.354110    1.329620   1.0336   68.84 -0.2292  0.0928  0.3220   967.1248  0.160498 -289.791234 -289.784015 -289.783071 -289.822918  26.764 -1646.419209 -1657.886936 -1667.964103 -1528.562978
3241      gdb_3242                  C(C1CN1)N1CC1       7.50121    1.518780    1.385940   2.2583   64.89 -0.2374  0.0691  0.3065   896.8256  0.149290 -305.831035 -305.823995 -305.823051 -305.862478  25.799 -1522.790523 -1533.481394 -1542.965565 -1411.160437
3242      gdb_3243                  C(C1CO1)C1CO1       8.96094    1.346530    1.315330   2.2964   57.57 -0.2668  0.0872  0.3540   916.9499  0.124314 -345.603479 -345.596551 -345.595606 -345.635135  24.388 -1404.538962 -1413.523008 -1421.820560 -1306.517664
3243      gdb_3244                  C(C1CO1)N1CC1       7.56940    1.580100    1.436380   1.6700   61.32 -0.2354  0.0935  0.3289   859.7628  0.136686 -325.714161 -325.707257 -325.706313 -325.745466  24.984 -1461.721975 -1471.609634 -1480.500809 -1356.742856
3244      gdb_3245                    C1CC1OC2CC2       8.23466    1.424160    1.399100   1.0107   65.17 -0.2400  0.0960  0.3360   923.0521  0.147725 -309.674575 -309.667457 -309.666512 -309.706080  26.543 -1585.485575 -1596.128127 -1605.611671 -1474.254584
3245      gdb_3246                  C1CC11CC2CC12       5.67677    2.306700    2.087290   0.2813   68.14 -0.2413  0.0996  0.3409   696.5879  0.149503 -272.536448 -272.530323 -272.529379 -272.566006  24.752 -1635.485492 -1646.751788 -1656.235959 -1523.288765
3246      gdb_3247                  C1CC11CC2NC12       5.84072    2.323720    2.102280   1.6272   64.85 -0.2232  0.0845  0.3077   677.5094  0.138058 -288.573110 -288.567110 -288.566166 -288.602586  24.005 -1509.887055 -1520.342610 -1529.233785 -1404.016247
3247      gdb_3248                  C1CC11CC2OC12       5.95067    2.337970    2.117000   1.8479   60.81 -0.2488  0.0873  0.3361   660.0440  0.125282 -308.457113 -308.451203 -308.450259 -308.486567  23.262 -1449.368832 -1458.992310 -1467.290490 -1350.221783
3248      gdb_3249                  C1C2N1CC21CC1       6.02706    2.291390    2.107200   1.5928   64.43 -0.2255  0.0800  0.3055   677.7337  0.137931 -288.573089 -288.567103 -288.566159 -288.602558  23.807 -1509.873878 -1520.338218 -1529.229393 -1403.998677
3249      gdb_3250                  C1CC11OC2CC12       6.20100    2.373570    2.193600   1.5784   61.05 -0.2252  0.0797  0.3049   651.4974  0.125002 -308.452306 -308.446418 -308.445474 -308.481637  23.486 -1446.352397 -1455.989680 -1464.287859 -1347.128164
3250      gdb_3251                  C1NC11CC2NC12       6.01815    2.347290    2.117890   2.1715   61.24 -0.2300  0.0750  0.3049   656.0406  0.126762 -304.614300 -304.608457 -304.607513 -304.643672  23.127 -1387.129980 -1396.794873 -1405.093052 -1287.571284
3251      gdb_3252                  C1NC11CC2OC12       6.12748    2.364100    2.133360   1.1681   57.27 -0.2440  0.0748  0.3189   638.4985  0.113999 -324.497671 -324.491922 -324.490978 -324.527013  22.367 -1326.215171 -1335.050498 -1342.755681 -1233.375215
3252      gdb_3253                  C1NC11CN2CC12       6.22200    2.316800    2.123140   2.2516   60.92 -0.2246  0.0704  0.2950   656.1917  0.126704 -304.614169 -304.608359 -304.607415 -304.643505  22.879 -1387.047776 -1396.733378 -1405.031557 -1287.466490
3253      gdb_3254                C1C2CC3(CO3)C12       6.00353    2.366750    2.131430   2.0118   60.79 -0.2577  0.0820  0.3398   655.9084  0.125608 -308.463553 -308.457705 -308.456761 -308.492955  23.043 -1453.409990 -1463.072374 -1471.370553 -1354.230310
3254      gdb_3255                  C1OC11CC2NC12       6.19385    2.363330    2.127480   1.5242   57.35 -0.2358  0.0702  0.3059   639.4105  0.113992 -324.497693 -324.491951 -324.491007 -324.527017  22.394 -1326.228976 -1335.068696 -1342.773879 -1233.377725
3255      gdb_3256                  C1OC11CC2OC12       6.30027    2.381800    2.144200   0.5434   53.41 -0.2559  0.0723  0.3282   621.8216  0.101225 -344.380260 -344.374613 -344.373669 -344.409553  21.628 -1264.809650 -1272.820430 -1279.932617 -1178.676510
3256      gdb_3257                  C1OC11CN2CC12       6.41807    2.331870    2.132360   2.4220   57.19 -0.2378  0.0753  0.3132   639.7422  0.113892 -324.496997 -324.491289 -324.490345 -324.526281  22.153 -1325.792230 -1334.653285 -1342.358468 -1232.915878
3257      gdb_3258                   C1C=CC=CC=C1       3.68971    3.680830    2.016510   0.2872   70.89 -0.2140 -0.0290  0.1850   652.0585  0.127757 -271.401725 -271.395977 -271.395033 -271.430862  22.895 -1551.288217 -1561.013979 -1569.312158 -1452.198271
3258      gdb_3259                    C1CC=CC=CC1       3.41140    3.291540    1.786930   0.6540   72.85 -0.2097 -0.0196  0.1902   731.1849  0.151159 -272.600604 -272.594192 -272.593248 -272.631206  24.671 -1675.743959 -1686.830161 -1696.314332 -1564.202352
3259      gdb_3260                    C1C=CC=CCO1       3.64521    3.490060    1.895140   1.0522   65.87 -0.2183 -0.0285  0.1898   673.7721  0.126853 -308.514570 -308.508412 -308.507468 -308.544942  23.146 -1485.423617 -1494.891473 -1503.189652 -1386.852621
3260      gdb_3261                    C1CC=CCC=C1       3.36984    3.280500    1.775970   0.0455   70.90 -0.2308  0.0243  0.2550   736.4051  0.150639 -272.591906 -272.585348 -272.584404 -272.622713  24.940 -1670.285886 -1681.280471 -1690.764642 -1558.872918
3261      gdb_3262                    C1C=CCOC=N1       3.66811    3.555420    1.882560   1.9430   60.29 -0.2445  0.0110  0.2555   660.1541  0.115028 -324.570906 -324.564650 -324.563706 -324.601415  22.510 -1372.170793 -1380.687972 -1388.393155 -1280.063139
3262      gdb_3263                     C1COCCC=C1       3.36273    3.288310    1.812740   0.9605   65.78 -0.2326  0.0203  0.2529   722.7480  0.150653 -309.720734 -309.714274 -309.713329 -309.751010  24.770 -1614.450763 -1625.506216 -1634.989760 -1502.448564
3263      gdb_3264                     C1CCC=CCC1       3.17121    3.135170    1.747760   0.2821   72.17 -0.2334  0.0242  0.2576   773.2471  0.174551 -273.802095 -273.795337 -273.794393 -273.832657  26.414 -1801.838755 -1814.484944 -1825.155107 -1676.901086
3264      gdb_3265                     C1CCOC=NC1       3.45271    3.373070    1.850000   2.2758   61.91 -0.2388  0.0222  0.2609   696.4438  0.139349 -325.784473 -325.778110 -325.777166 -325.814814  23.752 -1505.843387 -1516.070529 -1524.961704 -1400.259351
3265      gdb_3266                     C1COCOC=N1       3.67442    3.591910    1.955860   1.4732   54.72 -0.2473  0.0129  0.2602   640.4185  0.115789 -361.709769 -361.703805 -361.702860 -361.739673  21.891 -1322.632722 -1331.332507 -1339.037063 -1229.889402
3266      gdb_3267                     C1CC=CCOC1       3.41786    3.210340    1.792600   1.2578   65.92 -0.2414  0.0209  0.2622   727.9070  0.150440 -309.718312 -309.711765 -309.710820 -309.748924  24.810 -1612.930936 -1623.931796 -1633.415340 -1501.139580
3267      gdb_3268                     C1C=CCOCO1       3.67798    3.353850    1.878180   2.1008   58.98 -0.2477  0.0154  0.2630   674.6233  0.126692 -345.641848 -345.635625 -345.634680 -345.672046  23.063 -1428.615855 -1438.042295 -1446.339847 -1329.679648
3268      gdb_3269                      C1CCCCCC1       3.10332    2.839810    1.699470   0.0016   73.41 -0.2965  0.0793  0.3757   820.4532  0.198509 -275.007113 -275.000051 -274.999107 -275.037827  27.867 -1930.146775 -1944.379307 -1956.235462 -1791.933526
3269      gdb_3270                      C1CCCOCC1       3.30587    3.008150    1.803950   1.2070   67.02 -0.2417  0.0826  0.3242   759.3113  0.174453 -310.927566 -310.920789 -310.919845 -310.958017  26.296 -1743.897084 -1756.530723 -1767.200886 -1618.633738
3270      gdb_3271                      C1CCOCOC1       3.54136    3.194030    1.923690   0.9991   60.36 -0.2472  0.0960  0.3432   698.7796  0.150839 -346.855968 -346.849566 -346.848622 -346.885991  24.553 -1562.635462 -1573.726684 -1583.210855 -1450.218480
3271      gdb_3272                      C1COCCOC1       3.55986    3.034330    1.847260   0.9774   60.26 -0.2436  0.0839  0.3276   712.4139  0.150141 -346.842403 -346.835695 -346.834751 -346.873580  24.847 -1554.123302 -1565.022506 -1574.506677 -1442.430465
3272      gdb_3273                   N=C1NC2COC12       5.64210    2.669780    2.147130   4.0159   55.73 -0.2367  0.0148  0.2515   612.2249  0.103431 -340.590431 -340.584778 -340.583834 -340.619779  21.441 -1235.818735 -1243.825122 -1250.937309 -1149.359917
3273      gdb_3274                   N=C1OC2CCC12       5.63730    2.583490    2.112620   2.7501   58.21 -0.2587  0.0257  0.2844   635.8484  0.115160 -324.559733 -324.554024 -324.553080 -324.589253  21.796 -1365.159635 -1374.020062 -1381.725245 -1272.431375
3274      gdb_3275                   N=C1OC2CNC12       5.95197    2.601870    2.122620   3.5174   54.85 -0.2383  0.0170  0.2553   616.8234  0.103610 -340.591587 -340.585985 -340.585041 -340.620934  21.251 -1236.544135 -1244.582525 -1251.694712 -1150.084690
3275      gdb_3276                   N=C1OC2COC12       5.95174    2.671580    2.170120   3.0496   51.45 -0.2644  0.0005  0.2649   595.0988  0.091173 -360.472117 -360.466709 -360.465765 -360.501342  20.105 -1173.846573 -1181.118148 -1187.637339 -1094.048136
3276      gdb_3277                   O=C1CC2CCC12       5.16742    2.510510    2.011180   2.8976   60.63 -0.2371 -0.0190  0.2181   666.4170  0.125672 -308.510840 -308.504739 -308.503795 -308.541100  23.079 -1483.083009 -1492.586632 -1500.884811 -1384.441731
3277      gdb_3278                   O=C1CC2CCN12       5.03828    2.813380    2.149770   3.6373   57.25 -0.2399 -0.0025  0.2374   623.8832  0.114909 -324.565306 -324.559537 -324.558593 -324.594878  21.805 -1368.656742 -1377.479519 -1385.184702 -1275.961113
3278      gdb_3279                   O=C1CC2COC12       5.47177    2.598960    2.079660   3.6410   53.79 -0.2364 -0.0366  0.1998   623.1584  0.101910 -344.425700 -344.419918 -344.418974 -344.455472  21.343 -1293.323659 -1301.249726 -1308.361913 -1207.491096
3279      gdb_3280                   O=C1CC2OCC12       5.49452    2.567830    2.072080   1.9615   53.68 -0.2494 -0.0310  0.2184   622.9238  0.101800 -344.430692 -344.424922 -344.423977 -344.460450  21.393 -1296.456184 -1304.389781 -1311.501340 -1210.614836
3280      gdb_3281                   O=C1CN2CCC12       5.30661    2.595580    2.062300   2.0233   57.07 -0.2343 -0.0308  0.2035   640.4692  0.114101 -324.542706 -324.536795 -324.535851 -324.572674  22.067 -1354.475039 -1363.208709 -1370.913892 -1262.027903
3281      gdb_3282                   O=C1NC2CCC12       5.44722    2.574330    2.097190   3.7250   57.35 -0.2428  0.0286  0.2714   635.9149  0.115405 -324.582824 -324.577036 -324.576092 -324.612389  22.089 -1379.649445 -1388.460299 -1396.165482 -1286.949423
3282      gdb_3283                   O=C1NC2COC12       5.76730    2.657340    2.152880   4.3788   50.58 -0.2423  0.0058  0.2481   595.5790  0.091443 -360.495788 -360.490293 -360.489349 -360.525069  20.411 -1188.700339 -1195.917320 -1202.436511 -1108.937042
3283      gdb_3284                   O=C1OC2CCC12       5.69921    2.598640    2.131690   4.1722   53.09 -0.2719  0.0076  0.2795   617.0056  0.103212 -344.464270 -344.458732 -344.457788 -344.493679  20.740 -1317.526682 -1325.605860 -1332.718047 -1231.466332
3284      gdb_3285                   O=C1OC2CNC12       5.97874    2.626450    2.147910   4.9712   49.65 -0.2430 -0.0004  0.2426   597.2469  0.091642 -360.495540 -360.490100 -360.489155 -360.524794  20.221 -1188.544717 -1195.796211 -1202.314774 -1108.764477
3285      gdb_3286                   O=C1OC2COC12       5.99381    2.689680    2.192540   4.0174   46.31 -0.2661 -0.0177  0.2484   576.5072  0.079194 -380.374978 -380.369729 -380.368784 -380.404115  19.082 -1125.161915 -1131.644711 -1137.570278 -1052.045821
3286      gdb_3287                    CC1CC2CCC12       4.58166    2.386710    1.974690   0.1661   70.40 -0.2607  0.0829  0.3436   746.3416  0.173004 -273.761356 -273.754552 -273.753608 -273.792022  26.557 -1776.274666 -1788.891990 -1799.562153 -1651.402258
3287      gdb_3288                    CC1CC2COC12       4.53168    2.644870    2.130720   1.6825   63.36 -0.2396  0.0742  0.3138   684.7706  0.149365 -309.685960 -309.679486 -309.678542 -309.716218  24.720 -1592.629765 -1603.676433 -1613.160604 -1480.616271
3288      gdb_3289                    CC1CC2OCC12       4.50110    2.572130    2.114090   1.8353   63.16 -0.2378  0.0788  0.3165   689.8569  0.149291 -309.683901 -309.677402 -309.676457 -309.714376  24.781 -1591.337724 -1602.368704 -1611.852248 -1479.460399
3289      gdb_3290                    CC1OC2CCC12       4.57025    2.595300    2.161760   1.6405   63.39 -0.2361  0.0824  0.3186   685.2513  0.149145 -309.689111 -309.682621 -309.681677 -309.719443  24.932 -1594.607046 -1605.643674 -1615.127845 -1482.639987
3290      gdb_3291                    CC1OC2COC12       4.68294    2.795320    2.281580   1.1168   56.46 -0.2455  0.0619  0.3075   632.7930  0.125345 -345.610758 -345.604577 -345.603633 -345.640676  23.170 -1409.106600 -1418.559396 -1426.857575 -1309.994691
3291      gdb_3292                    CN1CC2OCC12       5.82613    2.360250    1.941260   2.0956   61.15 -0.2122  0.0744  0.2866   695.9037  0.137200 -325.717105 -325.710683 -325.709739 -325.747269  24.011 -1463.569361 -1473.759480 -1482.650655 -1357.874255
3292      gdb_3293                    OC1CC2CCC12       4.63868    2.522170    2.061150   1.3256   63.25 -0.2489  0.0725  0.3214   689.8311  0.149584 -309.687401 -309.680887 -309.679943 -309.717694  25.295 -1593.534005 -1604.555573 -1614.039744 -1481.542474
3293      gdb_3294                    OC1CC2COC12       4.82682    2.637390    2.132910   2.9561   56.51 -0.2406  0.0588  0.2994   647.1013  0.125642 -345.605421 -345.599130 -345.598185 -345.635634  23.566 -1405.757584 -1415.141354 -1423.438906 -1306.830791
3294      gdb_3295                    OC1CC2OCC12       4.44392    2.761940    2.253870   1.0770   55.82 -0.2468  0.0651  0.3119   631.1561  0.125748 -345.609374 -345.603122 -345.602178 -345.640064  23.498 -1408.238128 -1417.646370 -1425.944549 -1309.610655
3295      gdb_3296                    OC1CN2CCC12       4.65397    2.665290    2.154050   1.5127   59.65 -0.2097  0.0599  0.2697   657.5896  0.138048 -325.720699 -325.714314 -325.713370 -325.751034  24.264 -1465.824628 -1476.037965 -1484.929140 -1360.236827
3296      gdb_3297                   C#CC1CC2CC12       5.77597    2.118390    1.876360   0.8713   66.18 -0.2541  0.0496  0.3037   713.3266  0.125253 -271.316922 -271.310553 -271.309609 -271.346906  24.758 -1498.073571 -1507.409650 -1515.707829 -1399.515125
3297      gdb_3298                   C#CC1CC2CN12       5.86396    2.247360    1.960600   1.6288   62.71 -0.2358  0.0288  0.2647   676.5342  0.113597 -287.353313 -287.347094 -287.346150 -287.383122  23.853 -1372.305080 -1380.846105 -1388.551288 -1280.014194
3298      gdb_3299                   C#CC1CC2NC12       6.03237    2.113670    1.875420   2.1816   63.19 -0.2318  0.0504  0.2822   698.9296  0.113731 -287.353473 -287.347227 -287.346283 -287.383370  24.035 -1372.405481 -1380.929563 -1388.634746 -1280.169816
3299      gdb_3300                   C#CC1CC2OC12       6.14629    2.143570    1.904920   2.0431   59.34 -0.2502  0.0427  0.2929   678.4733  0.100864 -307.237456 -307.231294 -307.230350 -307.267343  23.294 -1311.874708 -1319.562948 -1326.675135 -1226.370332
3300      gdb_3301                   C#CC1OC2CC12       6.21661    2.178130    1.950520   1.7893   59.01 -0.2400  0.0194  0.2595   670.2103  0.100897 -307.229313 -307.223210 -307.222265 -307.259085  23.254 -1306.764902 -1314.490165 -1321.601725 -1221.188362
3301      gdb_3302                   N#CC1CC2CC12       5.79725    2.152870    1.903790   4.2670   60.90 -0.2823  0.0287  0.3110   687.5431  0.115116 -287.425634 -287.419648 -287.418704 -287.455431  22.590 -1417.687158 -1426.374393 -1434.079576 -1325.388742
3302      gdb_3303                   N#CC1CC2CN12       5.87758    2.288410    1.992990   3.8892   57.43 -0.2588  0.0065  0.2653   651.1199  0.103318 -303.459637 -303.453774 -303.452830 -303.489280  21.779 -1290.420175 -1298.295413 -1305.407600 -1204.402497
3303      gdb_3304                   N#CC1CC2NC12       6.03927    2.158390    1.910460   5.5166   57.92 -0.2509  0.0291  0.2800   671.3095  0.103559 -303.462115 -303.456254 -303.455309 -303.491814  21.876 -1291.975143 -1299.851636 -1306.963195 -1205.992604
3304      gdb_3305                   N#CC1CC2OC12       6.16472    2.184230    1.936990   5.0994   54.15 -0.2789  0.0204  0.2993   652.1015  0.090689 -323.344889 -323.339112 -323.338168 -323.374574  21.132 -1230.685711 -1237.726362 -1244.245553 -1151.431952
3305      gdb_3306                   N#CC1CN2CC12       6.20498    2.120700    1.910250   2.4854   57.25 -0.2605  0.0167  0.2772   670.6073  0.103509 -303.460433 -303.454586 -303.453642 -303.490149  21.647 -1290.919672 -1298.804951 -1305.917138 -1204.947802
3306      gdb_3307                   N#CC1NC2CC12       6.13587    2.149640    1.909910   4.9681   57.44 -0.2389  0.0147  0.2536   671.5037  0.103358 -303.454720 -303.448834 -303.447890 -303.484426  22.104 -1287.334713 -1295.195519 -1302.307706 -1201.356568
3307      gdb_3308                   N#CC1OC2CC12       6.22610    2.220050    1.983490   4.3914   53.83 -0.2649 -0.0032  0.2617   644.3032  0.090567 -323.334482 -323.328732 -323.327787 -323.364076  21.212 -1224.155225 -1231.212819 -1237.731382 -1144.844362
3308      gdb_3309                   O=CC1CC2CC12       5.17914    2.245540    2.095020   2.7354   60.65 -0.2393 -0.0184  0.2209   674.8847  0.125221 -308.495275 -308.488933 -308.487989 -308.525721  23.516 -1473.315831 -1482.668225 -1490.966404 -1374.791270
3309      gdb_3310                   O=CC1CC2CN12       5.45220    2.291050    2.092530   1.5593   56.94 -0.2453 -0.0330  0.2122   653.8441  0.113436 -324.530742 -324.524486 -324.523542 -324.561248  22.707 -1346.967521 -1355.484701 -1363.189884 -1254.857985
3310      gdb_3311                   O=CC1CC2NC12       6.45468    1.927750    1.732070   4.0016   57.91 -0.2275 -0.0192  0.2082   723.9071  0.113865 -324.532283 -324.526042 -324.525098 -324.562727  22.878 -1347.934513 -1356.461105 -1364.166288 -1255.786071
3311      gdb_3312                   O=CC1CC2OC12       6.58125    1.948690    1.751960   3.1831   54.12 -0.2437 -0.0274  0.2163   704.1266  0.100985 -344.415609 -344.409456 -344.408512 -344.446015  22.135 -1286.991466 -1294.684726 -1301.796913 -1201.556743
3312      gdb_3313                   O=CC1CN2CC12       5.50326    2.211700    2.103700   2.0513   57.12 -0.2383 -0.0285  0.2098   657.8202  0.113629 -324.531139 -324.524923 -324.523979 -324.561569  22.567 -1347.216642 -1355.758922 -1363.464105 -1255.059416
3313      gdb_3314                   O=CC1OC2CC12       6.45407    2.015350    1.809300   2.9334   53.80 -0.2513 -0.0385  0.2128   693.1507  0.100749 -344.406447 -344.400275 -344.399331 -344.436909  22.272 -1281.242229 -1288.923566 -1296.035753 -1195.842646
3314      gdb_3315                   O=CN1CC2CC12       6.80392    2.032410    1.816900   4.1059   59.14 -0.2355  0.0233  0.2588   701.8646  0.114358 -324.557693 -324.551601 -324.550657 -324.587834  22.436 -1363.879516 -1372.499607 -1380.204790 -1271.540939
3315      gdb_3316                   CN=C1OC2CC12       7.95729    1.941110    1.741870   2.1361   60.78 -0.2492  0.0232  0.2724   737.2831  0.113260 -324.538807 -324.532321 -324.531377 -324.569272  23.519 -1352.028381 -1360.401234 -1368.106417 -1259.893117
3316      gdb_3317                    CCC1CC2CC12       5.83126    1.785240    1.614620   0.2476   70.65 -0.2490  0.0901  0.3391   851.1870  0.172426 -273.758980 -273.751839 -273.750894 -273.789971  27.427 -1774.783705 -1787.189558 -1797.859093 -1650.115237
3317      gdb_3318                    CCC1CC2OC12       5.98608    1.850410    1.671390   1.7620   63.49 -0.2495  0.0885  0.3380   801.7565  0.148240 -309.682445 -309.675545 -309.674601 -309.713276  25.884 -1590.424071 -1601.203420 -1610.687591 -1478.770139
3318      gdb_3319                    CCC1OC2CC12       6.19942    1.886200    1.729270   1.5634   63.72 -0.2320  0.0879  0.3199   790.3150  0.148256 -309.678068 -309.671194 -309.670250 -309.708832  25.961 -1587.677464 -1598.473128 -1607.957300 -1475.981489
3319      gdb_3320                    COC1CC2CC12       6.06086    1.959390    1.759630   1.0901   64.25 -0.2428  0.0861  0.3289   773.7766  0.148655 -309.676719 -309.669850 -309.668906 -309.707505  25.669 -1586.830954 -1597.629756 -1607.113927 -1475.148785
3320      gdb_3321                    COC1CC2NC12       6.32762    1.948510    1.748710   2.1321   61.10 -0.2278  0.0798  0.3075   760.7166  0.137056 -325.711441 -325.704681 -325.703737 -325.742190  24.957 -1460.015150 -1469.993171 -1478.884346 -1354.687137
3321      gdb_3322                    COC1CC2OC12       6.44928    1.965860    1.764090   2.6981   57.17 -0.2488  0.0782  0.3270   741.3580  0.124210 -345.595084 -345.588404 -345.587460 -345.625830  24.217 -1399.271024 -1408.410693 -1416.708872 -1300.678692
3322      gdb_3323                    COC1CN2CC12       6.43039    1.941040    1.766720   1.6101   60.57 -0.2336  0.0728  0.3064   756.1055  0.137081 -325.712603 -325.705857 -325.704912 -325.743374  24.728 -1460.744316 -1470.731121 -1479.621669 -1355.430108
3323      gdb_3324                    OCC1CC2CC12       6.01715    1.820110    1.642990   1.1774   63.61 -0.2509  0.0791  0.3300   796.4095  0.149039 -309.679242 -309.672320 -309.671376 -309.710085  26.134 -1588.414159 -1599.179704 -1608.663875 -1476.767758
3324      gdb_3325                    OCC1CC2CN12       5.38134    2.118130    1.792280   2.4251   59.69 -0.2400  0.0706  0.3106   731.7170  0.137909 -325.718957 -325.712366 -325.711421 -325.749432  24.962 -1464.731508 -1474.815577 -1483.706125 -1359.231557
3325      gdb_3326                    OCC1CC2NC12       6.07731    1.870820    1.686250   1.4391   60.34 -0.2261  0.0820  0.3082   767.2757  0.137696 -325.718488 -325.711711 -325.710766 -325.749210  25.348 -1464.437206 -1474.404559 -1483.295107 -1359.092250
3326      gdb_3327                    OCC1CC2OC12       6.16407    1.895930    1.708870   0.8610   56.45 -0.2522  0.0766  0.3287   745.5657  0.124842 -345.602645 -345.595960 -345.595016 -345.633338  24.599 -1404.015619 -1413.152151 -1421.450330 -1305.390030
3327      gdb_3328                    OCC1CN2CC12       6.38394    1.805980    1.649780   2.6465   59.83 -0.2311  0.0713  0.3024   778.0691  0.137609 -325.715957 -325.709188 -325.708244 -325.746759  25.107 -1462.848981 -1472.821354 -1481.712529 -1357.554226
3328      gdb_3329                    OCC1OC2CC12       6.29452    1.956040    1.793040   2.5552   56.26 -0.2443  0.0676  0.3119   728.0960  0.125421 -345.599154 -345.592741 -345.591796 -345.629473  24.260 -1401.824986 -1411.132199 -1419.429751 -1302.964708
3329      gdb_3330                   C1C2CC=CCC12       3.93521    3.240340    2.140390   0.2635   68.36 -0.2339  0.0323  0.2662   666.1090  0.151278 -272.588370 -272.582411 -272.581467 -272.617854  23.938 -1668.067014 -1679.437477 -1688.921648 -1555.823852
3330      gdb_3331                   C1C2CN=COC12       4.41570    3.427680    2.261000   2.0687   56.89 -0.2448  0.0288  0.2736   595.9176  0.116021 -324.569596 -324.564018 -324.563074 -324.598961  21.319 -1371.348756 -1380.291387 -1387.996570 -1278.523232
3331      gdb_3332                   C1C=CCC2OC12       4.08064    3.387030    2.164660   1.7753   61.30 -0.2427  0.0270  0.2697   629.5675  0.127096 -308.516378 -308.510652 -308.509708 -308.545741  22.342 -1486.558153 -1496.297093 -1504.595272 -1387.354001
3332      gdb_3333                   C1C2CCC=CC12       4.03519    3.180940    2.182940   0.3615   68.45 -0.2209  0.0256  0.2465   660.6697  0.151545 -272.588302 -272.582429 -272.581485 -272.617557  23.936 -1668.024344 -1679.448772 -1688.932943 -1555.637482
3333      gdb_3334                   C1C2COC=NC12       4.41232    3.452190    2.337740   2.1283   57.21 -0.2332  0.0193  0.2525   587.3824  0.116209 -324.571081 -324.565527 -324.564583 -324.600322  21.259 -1372.280607 -1381.238298 -1388.943481 -1279.377272
3334      gdb_3335                   C1C2OCC=CC12       4.22124    3.392830    2.287830   1.0772   61.38 -0.2195  0.0161  0.2356   612.3133  0.127035 -308.499978 -308.494276 -308.493332 -308.529167  22.627 -1476.267006 -1486.021006 -1494.319185 -1376.953666
3335      gdb_3336                   C1CC2NC2C=C1       4.39510    3.071920    2.045480   1.5210   65.22 -0.2325  0.0173  0.2498   659.3462  0.139988 -288.625728 -288.619884 -288.618940 -288.655174  23.176 -1542.905324 -1553.458770 -1562.349945 -1437.015690
3336      gdb_3337                   C1CC2OC2C=C1       4.12908    3.377860    2.258560   1.7624   61.07 -0.2386  0.0027  0.2413   617.9869  0.127322 -308.514390 -308.508741 -308.507797 -308.543530  22.359 -1485.310665 -1495.097923 -1503.396102 -1385.966578
3337      gdb_3338                    C1C2CCCCC12       3.79131    2.963820    2.021940   0.1651   69.85 -0.2589  0.0837  0.3426   716.7892  0.175335 -273.791878 -273.785636 -273.784692 -273.821610  25.401 -1795.427496 -1808.397479 -1819.067642 -1669.968994
3338      gdb_3339                    C1C2CCCOC12       3.96372    3.144190    2.114820   1.3176   62.71 -0.2232  0.0826  0.3058   667.0882  0.151039 -309.705858 -309.699808 -309.698863 -309.735499  24.068 -1605.115939 -1616.428671 -1625.912215 -1492.715272
3339      gdb_3340                    C1C2CCOCC12       4.02485    3.127830    2.145010   1.3359   63.15 -0.2450  0.0851  0.3301   662.3742  0.151490 -309.710338 -309.704381 -309.703437 -309.739883  23.686 -1607.927179 -1619.298270 -1628.782441 -1495.466271
3340      gdb_3341                    C1C2COCCN12       4.27867    3.124410    2.173050   1.3507   59.84 -0.2189  0.0780  0.2969   639.0353  0.139570 -325.739818 -325.733980 -325.733035 -325.769247  22.876 -1477.821973 -1488.378557 -1497.269104 -1371.665648
3341      gdb_3342                    C1C2COCOC12       4.31165    3.229760    2.207250   1.7060   55.48 -0.2389  0.0752  0.3142   618.1807  0.127360 -345.627545 -345.621830 -345.620885 -345.656926  22.233 -1419.640594 -1429.385808 -1437.683360 -1320.191712
3342      gdb_3343                    C1C2OCCOC12       4.19616    3.324540    2.209750   0.4014   56.33 -0.2282  0.0811  0.3093   618.5213  0.126679 -345.620593 -345.614769 -345.613825 -345.650061  22.633 -1415.278151 -1424.954967 -1433.253146 -1315.883863
3343      gdb_3344                    C1CC2NC2CO1       4.12732    3.177610    2.147590   2.6160   60.01 -0.2407  0.0718  0.3125   644.3665  0.139997 -325.751822 -325.745995 -325.745050 -325.781272  22.899 -1485.354591 -1495.918078 -1504.808625 -1379.211444
3344      gdb_3345                    C1CC2OC2CO1       4.15097    3.248820    2.197550   1.1028   56.06 -0.2517  0.0816  0.3333   621.6934  0.127246 -345.637570 -345.631836 -345.630892 -345.666945  22.179 -1425.931371 -1435.664663 -1443.962842 -1326.478725
3345      gdb_3346                    C1CCC2OC2C1       3.85605    3.153260    2.101590   1.7664   62.87 -0.2570  0.0863  0.3433   671.1876  0.151252 -309.722894 -309.716893 -309.715949 -309.752474  23.783 -1615.806182 -1627.149662 -1636.633833 -1503.367237
3346      gdb_3347                   C1CC2=CCCC12       5.32607    2.626550    1.941830   0.3901   70.63 -0.2207  0.0257  0.2464   697.5146  0.150774 -272.569586 -272.563644 -272.562700 -272.599063  23.760 -1656.279885 -1667.661016 -1677.145187 -1544.032330
3347      gdb_3348                   C1CC2=CCOC12       5.57608    2.789400    2.067480   1.4778   63.53 -0.2261  0.0098  0.2359   642.3730  0.126710 -308.486071 -308.480360 -308.479416 -308.515392  22.194 -1467.540238 -1477.288590 -1485.586769 -1368.309730
3348      gdb_3349                   C1OC2=NCCC12       5.69157    2.858550    2.074870   3.6718   57.59 -0.2479  0.0183  0.2662   621.3618  0.115969 -324.551432 -324.546003 -324.545059 -324.580464  21.010 -1359.950682 -1368.986812 -1376.691995 -1266.916198
3349      gdb_3350                   C1OC2CCC=C12       5.60782    2.725060    2.011800   1.5291   62.88 -0.2364  0.0068  0.2431   650.6024  0.126944 -308.482454 -308.476776 -308.475832 -308.511729  22.110 -1465.270538 -1475.039598 -1483.337777 -1366.011164
3350      gdb_3351                   C1CC2C=CCC12       4.70920    2.924930    2.204150   0.1540   68.34 -0.2333  0.0284  0.2618   655.5053  0.151198 -272.586248 -272.580455 -272.579511 -272.615671  23.235 -1666.735440 -1678.210070 -1687.694241 -1554.454000
3351      gdb_3352                   C1CC2N=COC12       5.05043    3.201860    2.367380   1.6316   56.24 -0.2434  0.0202  0.2636   582.7238  0.116148 -324.579188 -324.573788 -324.572844 -324.608550  20.542 -1377.367822 -1386.422150 -1394.127333 -1284.540416
3352      gdb_3353                   C1OC2C=CCC12       4.93198    3.033060    2.260270   1.9620   60.74 -0.2393  0.0121  0.2514   613.8288  0.127561 -308.507458 -308.501926 -308.500982 -308.536740  21.461 -1480.960773 -1490.821449 -1499.119629 -1381.705792
3353      gdb_3354                   C1OC2CC=CC12       4.90407    3.080110    2.289520   1.5865   61.33 -0.2424  0.0190  0.2614   610.4357  0.127465 -308.509197 -308.503694 -308.502750 -308.538358  21.483 -1482.052011 -1491.930885 -1500.229064 -1382.721102
3354      gdb_3355                    C1CC2CCCC12       4.15266    2.849060    2.197690   0.1229   69.60 -0.2791  0.0813  0.3604   693.2588  0.174935 -273.793804 -273.787610 -273.786665 -273.823765  24.855 -1796.636078 -1809.636182 -1820.305718 -1671.321276
3355      gdb_3356                    C1CC2COCC12       4.45651    2.926160    2.275010   1.5043   62.84 -0.2478  0.0809  0.3287   648.7122  0.151225 -309.713440 -309.707473 -309.706529 -309.743542  23.050 -1609.873712 -1621.238527 -1630.722699 -1497.762327
3356      gdb_3357                    C1CC2OCCC12       4.38181    2.975240    2.273550   1.4217   62.57 -0.2410  0.0792  0.3202   648.3037  0.151034 -309.716030 -309.710056 -309.709112 -309.745960  23.288 -1611.498960 -1622.859383 -1632.343554 -1499.279643
3357      gdb_3358                    C1CC2OCOC12       4.63787    3.116520    2.365370   1.3699   55.45 -0.2539  0.0748  0.3287   602.7683  0.127117 -345.640969 -345.635252 -345.634308 -345.670726  21.671 -1428.064274 -1437.808234 -1446.106413 -1328.851336
3358      gdb_3359                    C1OC2CCCC12       4.82683    2.736340    2.050680   1.8008   62.84 -0.2418  0.0799  0.3217   675.8271  0.151257 -309.714008 -309.708041 -309.707097 -309.743930  23.111 -1610.230137 -1621.594953 -1631.079124 -1498.005800
3359      gdb_3360                    C1OC2CCOC12       4.58304    3.118620    2.378880   0.8175   55.74 -0.2493  0.0824  0.3317   601.5350  0.127402 -345.639354 -345.633745 -345.632801 -345.668723  21.504 -1427.050847 -1436.862578 -1445.160757 -1327.594436
3360      gdb_3361                    C1OC2COCC12       5.14800    2.807540    2.130620   1.5944   55.73 -0.2517  0.0738  0.3256   628.3861  0.127483 -345.630685 -345.624966 -345.624022 -345.660445  21.364 -1421.610972 -1431.353677 -1439.651856 -1322.399916
3361      gdb_3362                   CC1C2CC=CC12       4.16223    2.628320    2.532490   0.1820   68.23 -0.2226  0.0239  0.2465   660.1028  0.150086 -272.583285 -272.577007 -272.576063 -272.612962  24.896 -1664.876131 -1676.046419 -1685.530590 -1552.754078
3362      gdb_3363                   CC1C2OC=NC12       4.54464    2.826640    2.748880   1.5316   56.05 -0.2404  0.0155  0.2559   587.4800  0.115004 -324.570823 -324.564927 -324.563983 -324.600436  22.070 -1372.118710 -1380.861792 -1388.566975 -1279.448808
3363      gdb_3364                   OC1C2CC=CC12       4.23863    2.795590    2.685000   1.5547   60.78 -0.2241  0.0105  0.2346   605.0080  0.126718 -308.507517 -308.501684 -308.500739 -308.536745  23.375 -1480.997796 -1490.669592 -1498.967144 -1381.708930
3364      gdb_3365                   OC1C2OC=NC12       4.63244    3.031360    2.927010   1.0961   48.93 -0.2445  0.0112  0.2557   534.4676  0.091236 -360.491873 -360.486181 -360.485237 -360.521353  20.837 -1186.243641 -1193.337003 -1199.856194 -1106.605219
3365      gdb_3366                    CC1C2CCCC12       3.78397    2.472680    2.396210   0.1055   69.99 -0.2561  0.0816  0.3377   715.1205  0.173954 -273.788787 -273.781858 -273.780913 -273.819526  26.535 -1793.487865 -1806.026750 -1816.696286 -1668.661265
3366      gdb_3367                    CC1C2CCOC12       4.28113    2.543090    2.396650   1.4292   63.14 -0.2325  0.0855  0.3180   671.7024  0.149928 -309.706892 -309.700356 -309.699412 -309.737153  24.848 -1605.764783 -1616.772546 -1626.256717 -1493.753172
3367      gdb_3368                    CC1C2COCC12       4.00294    2.604310    2.592330   1.5097   63.28 -0.2432  0.0839  0.3270   657.5244  0.150344 -309.711438 -309.705034 -309.704090 -309.741359  24.648 -1608.617439 -1619.708033 -1629.192204 -1496.392474
3368      gdb_3369                    CC1C2OCOC12       4.57111    2.647660    2.515800   1.1028   56.14 -0.2459  0.0922  0.3381   624.8042  0.125739 -345.627428 -345.621103 -345.620159 -345.657610  23.289 -1419.567175 -1428.929609 -1437.227788 -1320.620928
3369      gdb_3370                    CN1C2COCC12       4.14135    2.756080    2.683830   0.6726   60.18 -0.2211  0.0921  0.3133   624.0958  0.138350 -325.743746 -325.737463 -325.736519 -325.773566  23.779 -1480.286828 -1490.564171 -1499.455346 -1374.375859
3370      gdb_3371                    OC1C2CCCC12       3.83868    2.656630    2.580780   1.3047   62.84 -0.2440  0.0700  0.3140   654.6899  0.150701 -309.714859 -309.708461 -309.707516 -309.744759  25.055 -1610.764147 -1621.858506 -1631.342050 -1498.526005
3371      gdb_3372                    OC1C2CCOC12       4.35567    2.740840    2.561140   1.8339   55.60 -0.2370  0.0763  0.3133   611.5821  0.126788 -345.631797 -345.625840 -345.624895 -345.661395  23.129 -1422.308762 -1431.902119 -1440.199671 -1322.996050
3372      gdb_3373                    OC1C2COCC12       4.06803    2.791820    2.789340   2.1962   55.62 -0.2372  0.0733  0.3105   599.1207  0.127341 -345.636145 -345.630361 -345.629417 -345.665448  22.785 -1425.037171 -1434.739088 -1443.037267 -1325.539344
3373      gdb_3374                    OC1C2OCOC12       4.70836    2.798170    2.628960   2.0945   48.74 -0.2358  0.0721  0.3079   572.5891  0.102463 -381.546975 -381.541197 -381.540253 -381.576442  21.706 -1232.748961 -1240.676909 -1247.789096 -1146.468983
3374      gdb_3375                   C#CC1C2CCC12       5.10485    2.297370    2.097980   0.9170   66.34 -0.2419  0.0512  0.2931   679.9994  0.125337 -271.318448 -271.312110 -271.311165 -271.348321  24.690 -1499.031150 -1508.386681 -1516.684233 -1400.403050
3375      gdb_3376                   C#CC1C2CCN12       5.32122    2.364230    2.157370   1.5269   62.80 -0.2312  0.0307  0.2619   652.2278  0.113723 -287.354343 -287.348169 -287.347224 -287.384054  23.755 -1372.951414 -1381.520677 -1389.225232 -1280.599032
3376      gdb_3377                   C#CC1C2COC12       5.51533    2.320510    2.117450   1.8553   59.40 -0.2336  0.0469  0.2806   645.5901  0.101168 -307.230370 -307.224276 -307.223332 -307.260121  23.096 -1307.428179 -1315.159090 -1322.271277 -1221.838462
3377      gdb_3378                   N#CC1C2CCC12       5.12334    2.347880    2.143700   4.2460   60.97 -0.2870  0.0317  0.3186   653.3466  0.115172 -287.426878 -287.420910 -287.419966 -287.456595  22.519 -1418.467779 -1427.166309 -1434.871492 -1326.119162
3378      gdb_3379                   N#CC1C2CCN12       5.32935    2.423060    2.207890   3.2387   57.49 -0.2584  0.0084  0.2668   625.5682  0.103421 -303.460335 -303.454510 -303.453565 -303.489897  21.680 -1290.858177 -1298.757260 -1305.868819 -1204.789670
3379      gdb_3380                   N#CC1C2COC12       5.55031    2.366250    2.161490   4.8281   54.13 -0.2616  0.0255  0.2871   619.7025  0.090952 -323.337623 -323.331899 -323.330955 -323.367202  20.958 -1226.126231 -1233.200140 -1239.719331 -1146.805955
3380      gdb_3381                   O=CC1C2CCC12       5.89593    1.874610    1.821430   3.4535   61.75 -0.2378 -0.0185  0.2192   739.2945  0.125638 -308.494487 -308.488209 -308.487265 -308.524703  23.508 -1472.821354 -1482.213909 -1490.512088 -1374.152466
3381      gdb_3382                   O=CC1C2CCN12       4.73811    2.714530    2.310440   1.8446   58.40 -0.2445 -0.0377  0.2067   617.1312  0.113849 -324.530103 -324.523969 -324.523025 -324.560070  22.571 -1346.566543 -1355.160279 -1362.865462 -1254.118780
3382      gdb_3383                   O=CC1C2COC12       6.34439    1.925920    1.857950   3.4130   54.62 -0.2380 -0.0235  0.2145   695.9656  0.101444 -344.408452 -344.402404 -344.401460 -344.438550  21.940 -1282.500384 -1290.259533 -1297.371720 -1196.872389
3383      gdb_3384                   O=CN1C2CCC12       8.09508    1.844590    1.655850   3.6388   60.01 -0.2411  0.0036  0.2447   744.8654  0.113838 -324.547564 -324.541368 -324.540424 -324.577691  22.666 -1357.523478 -1366.078308 -1373.783491 -1265.176116
3384      gdb_3385                    CCC1C2CCC12       5.11263    1.856750    1.793280   0.1810   70.73 -0.2471  0.0900  0.3371   822.4858  0.172730 -273.757658 -273.750546 -273.749602 -273.788725  27.265 -1773.954138 -1786.378188 -1797.048352 -1649.333360
3385      gdb_3386                    CCC1C2COC12       5.57144    1.877790    1.806650   1.5961   63.72 -0.2320  0.0791  0.3111   785.3920  0.148700 -309.673226 -309.666359 -309.665415 -309.704200  25.642 -1584.639065 -1595.439122 -1604.923293 -1473.074867
3386      gdb_3387                    COC1C2CCC12       5.19751    2.106650    2.016910   1.0961   63.97 -0.2385  0.0879  0.3264   733.9240  0.148870 -309.673895 -309.667043 -309.666099 -309.704610  25.538 -1585.058869 -1595.868339 -1605.352510 -1473.332146
3387      gdb_3388                    COC1C2COC12       5.30428    2.285390    2.122280   1.4173   56.78 -0.2275  0.0698  0.2973   676.1909  0.124741 -345.586124 -345.579509 -345.578564 -345.616802  23.928 -1393.648543 -1402.829000 -1411.126551 -1295.013541
3388      gdb_3389                    OCC1C2CCC12       5.22352    1.891730    1.820800   1.8815   63.30 -0.2478  0.0749  0.3227   769.3657  0.149430 -309.678703 -309.671835 -309.670891 -309.709595  25.971 -1588.075932 -1598.875362 -1608.359533 -1476.460279
3389      gdb_3390                    OCC1C2CCN12       5.50387    1.888300    1.842090   2.2156   59.69 -0.2318  0.0622  0.2940   749.7962  0.137800 -325.714378 -325.707654 -325.706710 -325.745187  25.095 -1461.858144 -1471.858755 -1480.749930 -1356.567781
3390      gdb_3391                    OCC1C2COC12       5.58865    1.950610    1.857290   2.0320   56.23 -0.2407  0.0659  0.3067   726.0892  0.125458 -345.594203 -345.587602 -345.586658 -345.625074  24.295 -1398.718189 -1407.907430 -1416.205609 -1300.204296
3391      gdb_3392                 CC1C2CC(=O)C12       4.58039    2.335470    2.120830   3.2892   61.40 -0.2381 -0.0083  0.2297   683.2258  0.124980 -308.511516 -308.505052 -308.504108 -308.541725  24.491 -1483.507205 -1492.783043 -1501.081222 -1384.833924
3392      gdb_3393                 CC1C2CC(=O)N12       4.40539    2.657080    2.259920   3.9067   57.24 -0.2442 -0.0095  0.2346   638.3639  0.113444 -324.559324 -324.553021 -324.552077 -324.589309  23.592 -1364.902984 -1373.390670 -1381.095853 -1272.466515
3393      gdb_3394                   CC1C2N1CC2=O       4.82608    2.356740    2.176840   2.4413   57.93 -0.2426 -0.0246  0.2179   658.3311  0.113219 -324.546164 -324.539845 -324.538901 -324.576233  23.629 -1356.644965 -1365.122612 -1372.827795 -1264.261208
3394      gdb_3395                 CC1C2NC(=O)C12       4.60945    2.507170    2.197170   3.7781   57.48 -0.2446  0.0088  0.2534   648.8590  0.114166 -324.570860 -324.564641 -324.563697 -324.600734  23.542 -1372.141927 -1380.682325 -1388.387508 -1279.635806
3395      gdb_3396                 CC1C2OC(=N)C12       4.91914    2.421320    2.208330   2.7090   58.76 -0.2590  0.0189  0.2779   653.6273  0.113668 -324.548021 -324.541788 -324.540844 -324.577947  23.514 -1357.810249 -1366.341862 -1374.047045 -1265.336758
3396      gdb_3397                 CC1C2OC(=O)C12       4.98654    2.435070    2.219440   4.1705   53.61 -0.2770  0.0002  0.2772   635.7741  0.101656 -344.451793 -344.445734 -344.444790 -344.481615  22.484 -1309.697252 -1317.449498 -1324.561685 -1223.896064
3397      gdb_3398                 CN1C2CC(=O)C12       4.76309    2.440500    2.215850   2.3623   58.09 -0.2301 -0.0213  0.2088   647.6019  0.113029 -324.540084 -324.533737 -324.532793 -324.570221  23.601 -1352.829710 -1361.289787 -1368.994970 -1260.488623
3398      gdb_3399                 OC1C2CC(=O)C12       4.81962    2.394690    2.212320   2.9846   54.25 -0.2398 -0.0092  0.2306   632.6523  0.101488 -344.436248 -344.430123 -344.429179 -344.466124  23.131 -1299.942624 -1307.653455 -1314.765642 -1214.175322
3399      gdb_3400                 OC1C2NC(=O)C12       4.80577    2.599330    2.284420   4.8776   50.58 -0.2453  0.0078  0.2531   600.5321  0.090613 -360.491959 -360.486079 -360.485135 -360.521498  22.168 -1186.297607 -1193.272997 -1199.792188 -1106.696208
3400      gdb_3401                 OC1C2OC(=N)C12       5.23097    2.440880    2.283370   2.4004   51.56 -0.2560  0.0095  0.2654   607.4024  0.090176 -360.469577 -360.463780 -360.462836 -360.499053  22.068 -1172.252700 -1179.280174 -1185.799365 -1092.611768
3401      gdb_3402                 OC1C2OC(=O)C12       5.29245    2.463340    2.298630   3.5322   46.57 -0.2720 -0.0100  0.2620   588.9671  0.078161 -380.373569 -380.367951 -380.367007 -380.402953  21.011 -1124.277755 -1130.529000 -1136.455195 -1051.316656
3402      gdb_3403                  CC1C2C(O)CN12       3.86128    2.767100    2.211760   1.7535   60.18 -0.2295  0.0584  0.2879   668.0743  0.137174 -325.722723 -325.715923 -325.714979 -325.753010  25.902 -1467.094707 -1477.047627 -1485.938802 -1361.476784
3403      gdb_3404                  CC1C2CC(C)C12       3.66217    2.546060    2.047960   0.2062   70.86 -0.2466  0.0862  0.3328   752.0011  0.172249 -273.757530 -273.750304 -273.749359 -273.788179  28.083 -1773.873817 -1786.226331 -1796.895867 -1648.990741
3404      gdb_3405                  CC1C2CC(O)C12       3.70620    2.736460    2.160010   1.4069   63.84 -0.2486  0.0728  0.3214   693.1780  0.148813 -309.685651 -309.678728 -309.677784 -309.716021  26.752 -1592.435864 -1603.200781 -1612.684952 -1480.492651
3405      gdb_3406                  CC1C2OC(C)C12       3.93275    2.637300    2.150250   1.5429   63.78 -0.2311  0.0902  0.3213   702.2989  0.148111 -309.678404 -309.671460 -309.670516 -309.708814  26.542 -1587.888307 -1598.640046 -1608.124217 -1475.970194
3406      gdb_3407                  CC1CC2C(O)C12       3.78666    2.702220    2.173670   1.3569   63.52 -0.2438  0.0723  0.3161   692.4021  0.148883 -309.684862 -309.678014 -309.677070 -309.715105  26.649 -1591.940760 -1602.752740 -1612.236911 -1479.917853
3407      gdb_3408                  CC1OC2C(O)C12       4.06340    2.800790    2.298500   1.6839   56.11 -0.2333  0.0703  0.3036   641.8450  0.124948 -345.604177 -345.597757 -345.596813 -345.634059  24.821 -1404.976963 -1414.279784 -1422.577963 -1305.842464
3408      gdb_3409                  CN1C2CC(O)C12       3.89601    2.810850    2.243460   2.2621   60.64 -0.2272  0.0674  0.2947   660.9111  0.136746 -325.718074 -325.711226 -325.710282 -325.748460  25.937 -1464.177417 -1474.100217 -1482.991392 -1358.621618
3409      gdb_3410                  OC1C2CC(O)C12       3.80334    2.970550    2.313360   2.9688   55.97 -0.2485  0.0645  0.3131   630.3704  0.126008 -345.616264 -345.609982 -345.609038 -345.645962  24.790 -1412.561665 -1421.951082 -1430.249261 -1313.311704
3410      gdb_3411                  O=C1C=CC2CC12       4.99773    2.980970    2.118570   3.6194   59.36 -0.2383 -0.0507  0.1876   608.0564  0.103572 -307.335530 -307.330163 -307.329219 -307.364476  21.020 -1373.417026 -1381.604136 -1388.716323 -1287.322163
3411      gdb_3412                  O=C1C=CC2CN12       5.00955    3.258300    2.219920   4.3637   55.87 -0.2529 -0.0550  0.1979   574.2908  0.091937 -323.381747 -323.376550 -323.375606 -323.410567  19.947 -1253.814438 -1261.219044 -1267.738235 -1174.017883
3412      gdb_3413                  O=C1C=CC2NC12       5.10669    3.027940    2.133100   3.8469   55.62 -0.2364 -0.0593  0.1771   590.1178  0.091966 -323.367866 -323.362573 -323.361629 -323.396791  20.341 -1245.103985 -1252.448351 -1258.967542 -1165.373319
3413      gdb_3414                  O=C1C=CC2OC12       5.19711    3.062740    2.153280   3.3525   51.37 -0.2480 -0.0750  0.1729   573.1290  0.079159 -343.246371 -343.241154 -343.240210 -343.275280  19.642 -1181.135718 -1187.639221 -1193.565416 -1108.132576
3414      gdb_3415                   N=C1OCC2CC12       4.88676    2.934890    2.119010   3.2311   58.54 -0.2525  0.0267  0.2792   624.8486  0.116025 -324.584396 -324.578789 -324.577844 -324.613678  21.695 -1380.635889 -1389.560322 -1397.264878 -1287.758282
3415      gdb_3416                   N=C1OCC2CN12       4.91484    3.159060    2.208730   4.0478   54.83 -0.2574  0.0283  0.2857   593.3831  0.104156 -340.621200 -340.615711 -340.614767 -340.650456  20.741 -1255.126559 -1263.235858 -1270.348045 -1168.610011
3416      gdb_3417                   N=C1OCC2NC12       5.03118    2.975750    2.129270   3.7131   55.26 -0.2491  0.0167  0.2658   606.6364  0.104511 -340.620847 -340.615369 -340.614425 -340.650040  20.924 -1254.905048 -1263.021250 -1270.133437 -1168.348967
3417      gdb_3418                   N=C1OCC2OC12       5.14068    3.011750    2.156420   3.3039   51.50 -0.2665  0.0017  0.2681   588.3250  0.091685 -360.502305 -360.496929 -360.495985 -360.531440  20.149 -1192.789815 -1200.081470 -1206.600661 -1112.934902
3418      gdb_3419                   O=C1CCC2CC12       4.52645    2.807450    2.042970   3.1917   60.45 -0.2343 -0.0079  0.2264   654.7184  0.127011 -308.542644 -308.536796 -308.535852 -308.572188  22.829 -1503.040305 -1512.702688 -1521.000867 -1403.949731
3419      gdb_3420                   O=C1CCC2CN12       4.54536    3.036260    2.107880   4.0470   56.63 -0.2494 -0.0077  0.2417   624.8298  0.115106 -324.585556 -324.579719 -324.578775 -324.615421  21.958 -1381.363800 -1390.143906 -1397.849089 -1288.852030
3420      gdb_3421                   O=C1CCC2NC12       4.67867    2.840000    2.075030   3.3851   56.98 -0.2314 -0.0162  0.2152   633.3246  0.115473 -324.580815 -324.575075 -324.574130 -324.610300  22.102 -1378.388779 -1387.229754 -1394.934309 -1285.638557
3421      gdb_3422                   O=C1CCC2OC12       4.77715    2.874970    2.097890   2.9558   53.18 -0.2431 -0.0304  0.2127   615.3188  0.102667 -344.462681 -344.457025 -344.456081 -344.492164  21.312 -1316.529570 -1324.534702 -1331.646889 -1230.515656
3422      gdb_3423                   O=C1CCN2CC12       4.78462    2.840470    2.085560   2.3679   57.07 -0.2418 -0.0231  0.2187   629.9309  0.115161 -324.575287 -324.569574 -324.568629 -324.604733  21.952 -1374.919910 -1383.777827 -1391.482382 -1282.145214
3423      gdb_3424                   O=C1COC2CC12       4.80633    2.907320    2.085180   2.2657   53.60 -0.2398 -0.0228  0.2169   613.8177  0.102411 -344.453746 -344.448049 -344.447104 -344.483265  21.496 -1310.922777 -1318.902181 -1326.013741 -1224.931453
3424      gdb_3425                   O=C1NCC2CC12       4.80970    2.900490    2.077900   3.8644   57.10 -0.2369  0.0309  0.2679   628.5342  0.116276 -324.610004 -324.604264 -324.603320 -324.639432  22.086 -1396.705140 -1405.546114 -1413.251297 -1303.919149
3425      gdb_3426                   O=C1NCC2CN12       4.85181    3.129540    2.171950   4.8138   53.56 -0.2553  0.0343  0.2896   595.8727  0.104468 -340.650391 -340.644748 -340.643803 -340.679801  21.177 -1273.444174 -1281.456837 -1288.568396 -1187.024262
3426      gdb_3427                   O=C1NCC2NC12       4.94827    2.939940    2.087360   4.2291   53.74 -0.2328  0.0222  0.2550   610.3919  0.104783 -340.646229 -340.640620 -340.639676 -340.675542  21.349 -1270.832482 -1278.866480 -1285.978667 -1184.351701
3427      gdb_3428                   O=C1NCC2OC12       5.06186    2.968780    2.110940   4.0786   49.96 -0.2449  0.0066  0.2514   592.5765  0.091935 -360.527434 -360.521917 -360.520973 -360.556704  20.606 -1208.558489 -1215.761664 -1222.280855 -1128.788290
3428      gdb_3429                   O=C1OCC2CC12       4.91290    2.964500    2.132380   4.5061   53.25 -0.2630  0.0102  0.2731   606.9522  0.103910 -344.486202 -344.480752 -344.479808 -344.515390  20.706 -1331.289209 -1339.423608 -1346.535795 -1245.090180
3429      gdb_3430                   O=C1OCC2CN12       4.93307    3.204930    2.225540   4.9285   49.68 -0.2778  0.0127  0.2905   575.5021  0.092135 -360.525379 -360.520058 -360.519113 -360.554510  19.713 -1207.268958 -1214.595125 -1221.113689 -1127.411535
3430      gdb_3431                   O=C1OCC2NC12       5.06575    2.999910    2.143710   5.1179   49.93 -0.2532 -0.0006  0.2526   588.9499  0.092355 -360.521191 -360.515868 -360.514924 -360.550287  19.964 -1204.640950 -1211.965863 -1218.485054 -1124.761564
3431      gdb_3432                   O=C1OCC2OC12       5.17881    3.033600    2.170180   4.2834   46.22 -0.2676 -0.0167  0.2509   571.0194  0.079507 -380.401348 -380.396123 -380.395179 -380.430397  19.204 -1141.709327 -1148.207183 -1154.133378 -1068.538013
3432      gdb_3433                   CC1=CCC2CC12       4.62395    2.640920    1.919150   0.2434   69.54 -0.2166  0.0317  0.2483   717.8665  0.149804 -272.589999 -272.583609 -272.582665 -272.619815  25.214 -1669.089226 -1680.189233 -1689.673404 -1557.054397
3433      gdb_3434                   CC1=CCC2NC12       4.77815    2.659150    1.930990   1.4841   66.11 -0.2235  0.0247  0.2482   699.4324  0.138383 -288.628466 -288.622198 -288.621254 -288.658226  24.413 -1544.623444 -1554.910826 -1563.802001 -1438.930848
3434      gdb_3435                   CC1=CCC2OC12       4.91142    2.668250    1.947810   1.7970   62.00 -0.2344  0.0110  0.2454   682.0174  0.125526 -308.512137 -308.505941 -308.504997 -308.541884  23.717 -1483.896888 -1493.340898 -1501.639077 -1384.933698
3435      gdb_3436                   NC1=NCC2OC12       5.11402    2.872840    2.066830   1.9443   54.73 -0.2316  0.0150  0.2466   617.9992  0.103861 -340.625597 -340.619915 -340.618971 -340.654742  22.127 -1257.885716 -1265.873906 -1272.986093 -1171.299514
3436      gdb_3437                   CC1C=CC2CC12       4.38224    2.856720    2.085120   0.2365   68.38 -0.2244  0.0228  0.2472   682.9414  0.150041 -272.582834 -272.576579 -272.575635 -272.612484  24.991 -1664.593124 -1675.777845 -1685.262016 -1552.454128
3437      gdb_3438                   CC1C=CC2NC12       4.43191    2.964480    2.137790   1.4823   64.88 -0.2298  0.0152  0.2450   657.6353  0.138727 -288.621895 -288.615793 -288.614849 -288.651438  24.126 -1540.500082 -1550.891631 -1559.782806 -1434.671317
3438      gdb_3439                   CC1C=CC2OC12       4.52042    3.009060    2.172640   1.7843   60.76 -0.2448  0.0008  0.2456   637.9812  0.125974 -308.505718 -308.499699 -308.498755 -308.535243  23.372 -1479.868907 -1489.423987 -1497.722166 -1380.766411
3439      gdb_3440                   OC1C=CC2CC12       4.47406    2.937630    2.138060   1.7197   60.86 -0.2338  0.0081  0.2419   636.5156  0.126687 -308.506580 -308.500593 -308.499648 -308.536030  23.716 -1480.409820 -1489.984980 -1498.282532 -1381.260261
3440      gdb_3441                   OC1C=CC2NC12       4.45824    3.156090    2.246550   2.5757   57.15 -0.2363  0.0016  0.2378   603.1419  0.115766 -324.547436 -324.541793 -324.540849 -324.576601  22.416 -1357.443157 -1366.344999 -1374.050182 -1264.492131
3441      gdb_3442                   OC1C=CC2OC12       4.56583    3.176440    2.269650   2.0982   53.15 -0.2539 -0.0140  0.2399   586.5234  0.102843 -344.428649 -344.423034 -344.422090 -344.457855  21.810 -1295.174183 -1303.205044 -1310.317231 -1208.986450
3442      gdb_3443                    CC1CCC2CC12       4.17847    2.628460    1.959910   0.2227   70.04 -0.2606  0.0878  0.3484   738.0107  0.174042 -273.793520 -273.786936 -273.785992 -273.823515  26.458 -1796.457866 -1809.213241 -1819.883404 -1671.164399
3443      gdb_3444                    CC1CCC2OC12       4.42189    2.707280    2.024360   1.8105   62.96 -0.2549  0.0908  0.3457   695.0225  0.149810 -309.721434 -309.715012 -309.714068 -309.751440  24.921 -1614.890019 -1625.969318 -1635.453489 -1502.718393
3444      gdb_3445                    CC1COC2CC12       4.37654    2.723420    2.033800   1.4629   62.63 -0.2268  0.0871  0.3139   691.3805  0.149842 -309.708282 -309.701884 -309.700939 -309.738208  25.026 -1606.637021 -1617.731380 -1627.214923 -1494.415194
3445      gdb_3446                    CC1OCC2CC12       4.41247    2.797210    2.086130   1.4415   63.51 -0.2474  0.0908  0.3382   683.1543  0.149910 -309.717380 -309.711022 -309.710078 -309.747226  24.883 -1612.346097 -1623.465557 -1632.949728 -1500.074070
3446      gdb_3447                    CC1OCC2NC12       4.46228    2.886540    2.119630   2.7391   60.38 -0.2378  0.0754  0.3133   660.9969  0.138442 -325.756157 -325.749900 -325.748956 -325.785997  24.081 -1488.074843 -1498.368500 -1507.259675 -1382.176424
3447      gdb_3448                    CC1OCC2OC12       4.56190    2.921670    2.148920   2.0839   56.59 -0.2538  0.0898  0.3436   642.1606  0.125611 -345.639692 -345.633517 -345.632573 -345.669530  23.305 -1427.262945 -1436.719506 -1445.017685 -1328.100836
3448      gdb_3449                    OC1CCC2CC12       4.25499    2.691940    1.998030   1.5871   62.53 -0.2504  0.0798  0.3301   691.3732  0.150654 -309.718177 -309.711849 -309.710905 -309.748000  25.221 -1612.846222 -1623.984507 -1633.468678 -1500.559762
3449      gdb_3450                    OC1CCC2NC12       4.35577    2.798120    2.061870   2.3021   59.15 -0.2359  0.0736  0.3096   662.9162  0.139510 -325.761942 -325.755815 -325.754871 -325.791730  24.159 -1491.704982 -1502.080216 -1510.971391 -1385.773933
3450      gdb_3451                    OC1CCC2OC12       4.48990    2.796910    2.076300   1.8615   55.42 -0.2519  0.0776  0.3295   646.9868  0.126566 -345.645053 -345.638971 -345.638027 -345.674853  23.501 -1430.627021 -1440.141940 -1448.440119 -1331.441066
3451      gdb_3452                    OC1CCN2CC12       4.46637    2.752760    2.058200   2.1260   59.36 -0.2294  0.0670  0.2964   663.8025  0.138851 -325.751230 -325.744991 -325.744047 -325.781041  24.329 -1484.983106 -1495.288059 -1504.179234 -1379.066489
3452      gdb_3453                    OC1COC2CC12       4.44274    2.807820    2.080590   1.4206   55.29 -0.2355  0.0702  0.3056   644.2851  0.126287 -345.631685 -345.625520 -345.624576 -345.661471  23.829 -1422.238481 -1431.701317 -1439.999496 -1323.043741
3453      gdb_3454                  O=C1C2CC1C=C2       4.70617    2.910770    2.793370   2.3816   58.54 -0.2467  0.0032  0.2500   562.4460  0.103147 -307.303421 -307.298168 -307.297224 -307.332219  20.802 -1353.268339 -1361.526985 -1368.639172 -1267.080606
3454      gdb_3455                  O=C1C2NC1C=C2       4.81015    2.964310    2.825560   3.0142   55.09 -0.2432 -0.0084  0.2349   543.4531  0.091811 -323.340989 -323.335884 -323.334940 -323.369664  20.004 -1228.238426 -1235.700763 -1242.219954 -1148.350883
3455      gdb_3456                  O=C1C2OC1C=C2       5.03688    2.909440    2.808040   2.2243   51.42 -0.2649 -0.0148  0.2501   533.0628  0.078861 -343.218379 -343.213281 -343.212337 -343.247148  19.475 -1163.570486 -1170.148663 -1176.074858 -1090.479493
3456      gdb_3457                   O=C1C2CC1CC2       4.44057    2.686820    2.664810   2.9028   60.15 -0.2324 -0.0017  0.2306   609.9685  0.127602 -308.524858 -308.519316 -308.518372 -308.553994  21.959 -1491.879430 -1501.733831 -1510.032010 -1392.532832
3457      gdb_3458                   O=C1C2CC1OC2       4.73737    2.755820    2.708280   2.6297   53.39 -0.2288 -0.0207  0.2082   571.9308  0.103095 -344.434318 -344.428976 -344.428032 -344.463321  20.647 -1298.731532 -1306.933702 -1314.045889 -1212.416414
3458      gdb_3459                   O=C1C2CCC1N2       4.71653    2.661840    2.637330   1.8555   57.23 -0.2388 -0.0011  0.2377   595.1662  0.116283 -324.563073 -324.557647 -324.556703 -324.592125  21.244 -1367.255515 -1376.293527 -1383.998710 -1274.233581
3459      gdb_3460                   O=C1C2CCC1O2       4.72941    2.693000    2.684370   2.5516   53.10 -0.2501 -0.0147  0.2354   579.8700  0.103121 -344.440744 -344.435338 -344.434394 -344.469853  20.729 -1302.763905 -1310.925914 -1318.038101 -1216.515303
3460      gdb_3461                   CC1C2CC1C=C2       5.19819    2.459730    2.432260   0.2731   68.11 -0.2213  0.0199  0.2412   659.7376  0.150186 -272.549380 -272.543448 -272.542503 -272.578603  24.375 -1643.600438 -1654.987844 -1664.471388 -1531.193496
3461      gdb_3462                   CC1C2OC1C=C2       5.60994    2.527050    2.488540   1.7912   60.40 -0.2343  0.0024  0.2367   621.8447  0.125884 -308.468255 -308.462522 -308.461578 -308.497335  23.040 -1456.360538 -1466.095085 -1474.393264 -1356.978800
3462      gdb_3463                   CN1C2CC1C=C2       5.36036    2.593300    2.572000   1.0079   64.82 -0.2051  0.0132  0.2183   625.5764  0.137990 -288.573475 -288.567659 -288.566715 -288.602557  23.725 -1510.116096 -1520.687113 -1529.578288 -1403.998049
3463      gdb_3464                   OC1C2CC1C=C2       5.33684    2.565880    2.526530   1.3130   61.06 -0.2248  0.0173  0.2421   607.6153  0.126748 -308.477672 -308.472025 -308.471081 -308.506617  23.092 -1462.269790 -1472.058303 -1480.356482 -1362.803338
3464      gdb_3465                   OC1C2NC1C=C2       5.53515    2.599970    2.565910   1.9229   57.46 -0.2267  0.0031  0.2298   586.6598  0.116177 -324.522751 -324.517520 -324.516576 -324.551381  21.639 -1341.953097 -1351.113473 -1358.818656 -1248.666354
3465      gdb_3466                   OC1C2OC1C=C2       5.72448    2.622740    2.584960   1.3441   53.55 -0.2487 -0.0039  0.2448   571.3321  0.102997 -344.398797 -344.393600 -344.392656 -344.427423  21.179 -1276.441785 -1284.734944 -1291.847131 -1189.890096
3466      gdb_3467                    CC1C2CC1CC2       4.74845    2.372640    2.311290   0.1021   70.47 -0.2802  0.0921  0.3723   707.7274  0.174535 -273.779498 -273.773264 -273.772319 -273.809060  25.517 -1787.658934 -1800.633938 -1811.303473 -1662.093756
3467      gdb_3468                    CC1C2CC1OC2       5.03940    2.414850    2.382010   1.7102   63.33 -0.2323  0.0939  0.3262   666.3382  0.150345 -309.695312 -309.689290 -309.688346 -309.724767  24.105 -1598.498229 -1609.828531 -1619.312702 -1485.980845
3468      gdb_3469                    CC1C2CCC1O2       4.08254    2.816480    2.559100   1.7666   62.71 -0.2413  0.0888  0.3301   644.2272  0.150568 -309.702150 -309.696139 -309.695195 -309.731589  24.094 -1602.789135 -1614.126340 -1623.610512 -1490.261711
3469      gdb_3470                    OC1C2CC1CC2       4.83913    2.431260    2.372700   1.4944   62.86 -0.2436  0.0733  0.3169   659.6308  0.150865 -309.703111 -309.697057 -309.696113 -309.732553  24.476 -1603.392172 -1614.702394 -1624.186565 -1490.866630
3470      gdb_3471                    OC1C2CC1OC2       5.19766    2.510520    2.458030   0.8502   56.03 -0.2304  0.0688  0.2991   614.6541  0.126921 -345.619567 -345.613890 -345.612945 -345.648645  22.801 -1414.634327 -1424.403387 -1432.700938 -1314.995310
3471      gdb_3472                    OC1C2CCC1O2       4.13590    2.976140    2.685880   1.8394   55.77 -0.2455  0.0658  0.3113   593.2917  0.126874 -345.629933 -345.624108 -345.623164 -345.659224  22.959 -1421.139085 -1430.815274 -1439.113453 -1321.633728
3472      gdb_3473                  CC12C3CC1CC23       4.35733    2.877440    2.579500   0.4827   67.72 -0.2333  0.1046  0.3379   641.0551  0.149997 -272.538190 -272.532181 -272.531237 -272.567531  24.165 -1636.578613 -1647.917700 -1657.401871 -1524.245716
3473      gdb_3474                  CC12C3CC1CN23       4.55164    2.944820    2.656700   1.7442   63.92 -0.2307  0.1005  0.3312   615.8598  0.138272 -288.579114 -288.573228 -288.572284 -288.608362  23.342 -1513.654619 -1524.181710 -1533.072885 -1407.640739
3474      gdb_3475                  CC12C3CC1OC23       4.62415    2.908940    2.605830   1.9418   60.09 -0.2255  0.0852  0.3107   606.9366  0.125723 -308.451299 -308.445497 -308.444553 -308.480542  22.811 -1445.720495 -1455.411744 -1463.709923 -1346.441041
3475      gdb_3476                  CC12C3CN1CC23       4.48841    2.981360    2.725330   1.6226   63.98 -0.2202  0.0946  0.3148   610.1940  0.138282 -288.567911 -288.562018 -288.561073 -288.597172  23.360 -1506.624636 -1517.147335 -1526.037882 -1400.618913
3476      gdb_3477                  OC12C3CC1CC23       4.44861    2.969360    2.637720   1.2694   60.07 -0.2323  0.0748  0.3071   595.9731  0.126440 -308.457242 -308.451622 -308.450678 -308.486168  22.965 -1449.449781 -1459.255237 -1467.553416 -1349.971407
3477      gdb_3478                  OC12C3CC1OC23       4.72574    3.003470    2.665680   0.9524   52.63 -0.2291  0.0671  0.2962   561.6168  0.102240 -344.370966 -344.365594 -344.364650 -344.399750  21.518 -1258.977582 -1267.160927 -1274.273114 -1172.525039
3478      gdb_3479              CC12C3C4C(C13)N24       5.87921    2.980780    2.804110   1.7976   59.57 -0.2115  0.0705  0.2820   560.4801  0.113453 -287.318584 -287.313060 -287.312116 -287.347423  21.871 -1350.512320 -1359.489463 -1367.194646 -1257.612750
3479      gdb_3480                CC12C3C4C1N4C23       6.09629    2.878360    2.715060   2.0917   59.45 -0.2091  0.0694  0.2784   568.5598  0.113568 -287.315479 -287.309974 -287.309030 -287.344317  21.753 -1348.563904 -1357.552971 -1365.258154 -1255.663707
3480      gdb_3481                CC12C3C4C3C1C24       5.85265    2.847060    2.688360   0.2077   63.53 -0.2171  0.0878  0.3049   587.1699  0.125013 -271.272557 -271.266916 -271.265972 -271.301452  22.831 -1470.234134 -1480.027040 -1488.325219 -1370.992331
3481      gdb_3482                CC12C3C4C3N1C24       6.08907    2.934880    2.762460   1.8266   59.46 -0.2106  0.0715  0.2821   563.3954  0.113464 -287.318502 -287.312992 -287.312048 -287.347317  21.876 -1350.460864 -1359.446793 -1367.151976 -1257.546234
3482      gdb_3483                OC12C3C4C1N4C23       6.23996    2.970990    2.806940   1.1364   51.95 -0.2125  0.0603  0.2728   522.0026  0.090068 -323.235679 -323.230604 -323.229659 -323.264078  20.424 -1162.155453 -1169.636615 -1176.155179 -1082.094717
3483      gdb_3484                OC12C3C4C3C1C24       5.99389    2.930530    2.774460   1.3185   56.01 -0.2188  0.0727  0.2916   541.0403  0.101504 -307.193849 -307.188624 -307.187679 -307.222317  21.551 -1284.510923 -1292.787139 -1299.898699 -1198.116111
3484      gdb_3485                  C1C2CC3CC2C13       4.62141    3.434640    3.013010   0.0707   66.84 -0.2686  0.1042  0.3728   571.2402  0.152423 -272.551442 -272.546569 -272.545625 -272.579624  21.303 -1644.894362 -1656.946300 -1666.430471 -1531.834183
3485      gdb_3486                  C1C2CC3OC2C13       4.82341    3.543920    3.091480   1.6181   59.06 -0.2387  0.0892  0.3280   534.0677  0.128261 -308.473320 -308.468643 -308.467699 -308.501404  19.971 -1459.538871 -1469.936067 -1478.234246 -1359.532134
3486      gdb_3487                  C1C2NC3C1OC23       4.95109    3.605270    3.134090   1.1491   55.48 -0.2300  0.0734  0.3034   513.8613  0.116750 -324.508933 -324.504366 -324.503422 -324.536952  19.333 -1333.282177 -1342.859220 -1350.564403 -1239.612027
3487      gdb_3488                  C1C2OC3C1OC23       5.03366    3.659760    3.173420   0.2800   51.68 -0.2448  0.0680  0.3127   497.4440  0.103936 -344.393241 -344.388768 -344.387823 -344.421219  18.624 -1272.955345 -1281.702820 -1288.814380 -1185.997030
3488      gdb_3489                  C1C2OC3CC2C13       4.88505    3.575580    3.132720   1.5759   59.70 -0.2395  0.0974  0.3369   531.8689  0.128072 -308.472241 -308.467552 -308.466608 -308.500312  20.040 -1458.861789 -1469.251455 -1477.549634 -1358.846894
3489      gdb_3490                  C1C2C3CC1CC23       3.81637    3.553540    3.552940   0.0041   65.65 -0.2602  0.0952  0.3554   562.2173  0.153086 -272.599303 -272.594418 -272.593474 -272.627483  21.364 -1674.927570 -1686.971978 -1696.456149 -1561.866136
3490      gdb_3491                  C1C2C3CC1CN23       3.93977    3.698980    3.615350   1.6939   62.00 -0.2346  0.0934  0.3280   539.2287  0.141472 -288.639421 -288.634665 -288.633721 -288.667528  20.416 -1551.497805 -1562.733981 -1571.625156 -1444.767936
3491      gdb_3492                  C1C2C3CC1OC23       3.96236    3.765260    3.683030   1.4317   58.18 -0.2302  0.0964  0.3266   522.6969  0.128882 -308.516508 -308.511846 -308.510902 -308.544559  19.965 -1486.639730 -1497.046339 -1505.344518 -1386.612285
3492      gdb_3493                  C1C2C3OC1OC23       4.13968    3.948180    3.881700   1.7735   50.63 -0.2414  0.0927  0.3341   483.0398  0.104828 -344.437158 -344.432761 -344.431817 -344.465055  18.385 -1300.513658 -1309.308824 -1316.421011 -1213.504515
3493      gdb_3494                   C#CC1C2CC1C2       7.06485    2.011660    1.916690   0.6381   67.65 -0.2535  0.0455  0.2990   706.5503  0.125894 -271.296056 -271.290104 -271.289160 -271.325510  23.696 -1484.979968 -1494.577718 -1502.875897 -1386.088942
3494      gdb_3495                   C#CC1C2CC1O2       7.42493    2.013970    1.906890   1.4869   59.77 -0.2440  0.0321  0.2761   676.2356  0.101126 -307.206439 -307.200583 -307.199638 -307.235889  22.694 -1292.411261 -1300.291519 -1307.403079 -1206.632664
3495      gdb_3496                   C#CC1C2CN1C2       7.38326    2.058730    1.973750   1.7252   64.32 -0.2330  0.0241  0.2571   679.8076  0.114205 -287.317913 -287.312080 -287.311136 -287.347273  22.880 -1350.091261 -1358.874505 -1366.579688 -1257.518623
3496      gdb_3497                   N#CC1C2CC1C2       7.06519    2.046550    1.949240   4.1070   62.12 -0.3054  0.0245  0.3299   679.6258  0.115710 -287.404397 -287.398810 -287.397866 -287.433681  21.568 -1404.360749 -1413.298360 -1421.003543 -1311.740421
3497      gdb_3498                   N#CC1C2CC1N2       7.26329    2.040690    1.936000   2.8179   58.64 -0.2630  0.0143  0.2773   664.3482  0.104021 -303.436180 -303.430641 -303.429697 -303.465479  21.006 -1275.700697 -1283.779248 -1290.891435 -1189.467155
3498      gdb_3499                   N#CC1C2CC1O2       7.42468    2.048230    1.938470   2.2163   54.54 -0.2667  0.0094  0.2761   649.7046  0.090789 -323.312767 -323.307253 -323.306309 -323.342060  20.650 -1210.528867 -1217.734553 -1224.253744 -1131.029124
3499      gdb_3500                   N#CC1C2CN1C2       7.38540    2.094610    2.007300   4.2888   58.78 -0.2563  0.0014  0.2577   653.5389  0.103909 -303.423742 -303.418258 -303.417314 -303.452931  20.828 -1267.895740 -1276.008804 -1283.120991 -1181.593172
3500      gdb_3501                   O=CC1C2CC1C2       6.29452    2.162360    2.023580   2.4932   61.88 -0.2466 -0.0260  0.2206   676.8724  0.125920 -308.470667 -308.464740 -308.463796 -308.500513  22.437 -1457.874089 -1467.486900 -1475.785079 -1358.973023
3501      gdb_3502                   O=CC1C2CC1O2       6.57234    2.172580    2.011190   1.2230   54.31 -0.2434 -0.0399  0.2035   645.9239  0.101115 -344.380267 -344.374399 -344.373455 -344.410195  21.531 -1264.814043 -1272.686143 -1279.798330 -1179.079371
3502      gdb_3503                   O=CC1C2CN1C2       6.54334    2.225750    2.083320   3.4696   58.59 -0.2402 -0.0358  0.2044   650.4818  0.114175 -324.491475 -324.485684 -324.484739 -324.521158  21.662 -1322.327125 -1331.136097 -1338.840652 -1229.701149
3503      gdb_3504                   O=CN1C2CC1C2       6.64330    2.114150    2.072020   3.8934   59.44 -0.2364  0.0137  0.2501   663.2590  0.114443 -324.522792 -324.517031 -324.516087 -324.552413  21.698 -1341.978825 -1350.806621 -1358.511804 -1249.313943
3504      gdb_3505                    CCC1C2CC1C2       5.84921    1.797260    1.750750   0.1306   71.76 -0.2881  0.0958  0.3839   827.7818  0.173231 -273.735646 -273.728917 -273.727973 -273.766326  26.266 -1760.141410 -1772.805796 -1783.475959 -1635.277786
3505      gdb_3506                    CCC1C2CC1O2       6.11934    1.789720    1.740520   2.0404   64.08 -0.2330  0.0830  0.3160   798.4652  0.148550 -309.647349 -309.640699 -309.639754 -309.678049  25.307 -1568.401015 -1579.337242 -1588.820785 -1456.664880
3506      gdb_3507                    COC1C2CC1C2       6.23417    1.965060    1.910640   1.0355   64.97 -0.2488  0.0980  0.3468   749.8514  0.149310 -309.655400 -309.648910 -309.647966 -309.685828  24.628 -1573.453090 -1584.489718 -1593.973889 -1461.546272
3507      gdb_3508                    COC1C2CC1O2       6.54216    1.949450    1.883380   1.8180   57.56 -0.2378  0.0752  0.3130   724.1778  0.124571 -345.565792 -345.559358 -345.558414 -345.596290  23.673 -1380.890030 -1390.184066 -1398.482245 -1282.142077
3508      gdb_3509                    OCC1C2CC1C2       6.05579    1.830030    1.778390   1.3371   64.79 -0.2617  0.0760  0.3377   775.4136  0.149811 -309.655144 -309.648625 -309.647681 -309.685724  24.971 -1573.292447 -1584.310878 -1593.795049 -1461.481011
3509      gdb_3510                    OCC1C2CC1O2       6.32878    1.829030    1.780320   3.0530   57.17 -0.2351  0.0668  0.3019   743.3182  0.125082 -345.566120 -345.559682 -345.558738 -345.596733  24.006 -1381.095853 -1390.387379 -1398.685558 -1282.420063
3510      gdb_3511                    OCC1C2CN1C2       6.09037    1.959520    1.922640   2.5426   60.87 -0.2382  0.0717  0.3099   723.7391  0.138754 -325.682121 -325.675929 -325.674985 -325.712321  23.795 -1441.616586 -1451.951032 -1460.842207 -1335.944071
3511      gdb_3512                  C1CC(C1)C2CC2       6.66636    1.600890    1.403700   0.0330   71.79 -0.2635  0.0892  0.3527   916.0061  0.172983 -273.761223 -273.754193 -273.753248 -273.792406  26.878 -1776.191207 -1788.666714 -1799.336249 -1651.643221
3512      gdb_3513                    C1CC1C1CCO1       6.94335    1.702210    1.486090   1.6537   64.68 -0.2400  0.0888  0.3288   850.9404  0.149169 -309.684577 -309.677714 -309.676770 -309.715894  25.155 -1591.761920 -1602.564487 -1612.048658 -1480.412958
3513      gdb_3514                    C1CC1C2COC2       7.03588    1.616630    1.423840   1.9290   64.02 -0.2416  0.0851  0.3266   868.6504  0.149209 -309.679190 -309.672280 -309.671335 -309.710765  25.053 -1588.381529 -1599.154603 -1608.638147 -1477.194464
3514      gdb_3515                  C1CC(C1)N2CC2       6.20181    1.826420    1.695530   1.0794   67.90 -0.2224  0.0901  0.3125   807.0813  0.161259 -289.794376 -289.787572 -289.786628 -289.825266  25.893 -1648.390842 -1660.118985 -1670.196152 -1530.036369
3515      gdb_3516                    C1CN1C2COC2       5.94990    1.976390    1.894260   1.4721   60.20 -0.2335  0.0778  0.3113   728.5229  0.137546 -325.710772 -325.704154 -325.703210 -325.741985  23.988 -1459.595347 -1469.662474 -1478.553649 -1354.558498
3516      gdb_3517                    C1NC1C1CCO1       7.20230    1.706640    1.493480   2.6639   61.09 -0.2375  0.0792  0.3166   829.7180  0.137964 -325.723538 -325.716817 -325.715872 -325.754744  24.224 -1467.606127 -1477.608620 -1486.499168 -1362.564885
3517      gdb_3518                    C1OC1C1CCC1       7.09898    1.614140    1.421370   1.7979   64.60 -0.2603  0.0882  0.3485   872.7230  0.149025 -309.683546 -309.676732 -309.675788 -309.714720  25.143 -1591.114958 -1601.948273 -1611.432444 -1479.676262
3518      gdb_3519                    C1OC1C1CCO1       5.69428    2.138480    2.015710   1.5957   56.51 -0.2473  0.0740  0.3213   691.9407  0.125476 -345.606551 -345.600052 -345.599108 -345.637528  23.154 -1406.466670 -1415.719917 -1424.018096 -1308.019293
3519      gdb_3520                    C1OC1C1COC1       7.42126    1.647040    1.458830   1.8320   56.91 -0.2502  0.0790  0.3292   819.9698  0.125188 -345.600676 -345.593950 -345.593006 -345.632573  23.308 -1402.780054 -1411.890857 -1420.189036 -1304.909986
3520      gdb_3521                  C1CC11C2CC1C2       5.45396    2.539580    2.241720   0.0470   68.99 -0.2646  0.1061  0.3706   665.6695  0.150069 -272.510742 -272.504974 -272.504030 -272.539864  23.803 -1619.354745 -1630.845063 -1640.329234 -1506.884425
3521      gdb_3522                  C1CC11C2CC1O2       5.74522    2.537070    2.235530   1.8818   61.56 -0.2321  0.0893  0.3214   637.5547  0.125333 -308.419735 -308.414033 -308.413088 -308.448888  22.845 -1425.913801 -1435.667801 -1443.965352 -1326.577871
3522      gdb_3523                  C1NC11C2CC1O2       5.91977    2.568290    2.273340   2.6564   57.90 -0.2372  0.0778  0.3150   615.0009  0.114122 -324.461004 -324.455481 -324.454537 -324.490018  21.923 -1303.206299 -1312.183442 -1319.888625 -1210.160519
3523      gdb_3524                  C1OC11C2CC1C2       5.73595    2.596010    2.309760   1.7442   61.28 -0.2558  0.1001  0.3559   624.6638  0.126326 -308.437835 -308.432354 -308.431410 -308.466768  22.095 -1437.271714 -1447.164393 -1455.462572 -1337.797732
3524      gdb_3525                  C1OC11C2CC1O2       6.07059    2.587260    2.300060   3.1732   54.07 -0.2454  0.0740  0.3194   597.8396  0.101456 -344.343476 -344.338074 -344.337130 -344.372419  21.129 -1241.727359 -1249.891879 -1257.004066 -1155.374591
3525      gdb_3526                  CC1C2C3CC2C13       6.93292    2.256970    2.187580   0.1012   68.37 -0.2835  0.0974  0.3808   681.8445  0.149575 -272.509064 -272.503219 -272.502275 -272.538263  23.657 -1618.301785 -1629.743784 -1639.227956 -1505.879783
3526      gdb_3527                  CC1C2C3CC2N13       7.12127    2.348710    2.282560   1.6087   64.81 -0.2262  0.0917  0.3179   651.3883  0.137742 -288.542593 -288.536815 -288.535870 -288.571744  23.013 -1490.737363 -1501.332225 -1510.222773 -1384.662614
3527      gdb_3528                  CC1C2C3CN2C13       7.16856    2.314250    2.239050   1.7171   64.70 -0.2285  0.0805  0.3091   657.4435  0.137874 -288.540318 -288.534565 -288.533621 -288.569461  22.896 -1489.309780 -1499.920330 -1508.811505 -1383.230011
3528      gdb_3529                  CC1C2C3OC2C13       7.26862    2.268270    2.217540   2.0114   60.05 -0.2296  0.0766  0.3061   645.2081  0.125192 -308.420805 -308.415132 -308.414188 -308.449929  22.499 -1426.585236 -1436.357433 -1444.655612 -1327.231108
3529      gdb_3530                  CN1C2C3CC2C13       7.19371    2.383240    2.298410   1.0862   64.88 -0.2101  0.0886  0.2987   644.9051  0.137621 -288.535621 -288.529915 -288.528971 -288.564652  22.966 -1486.362371 -1497.002413 -1505.893588 -1380.212321
3530      gdb_3531                  CN1C2C3NC2C13       7.39616    2.390560    2.318280   1.4135   60.86 -0.2147  0.0680  0.2828   624.8847  0.126111 -304.567859 -304.562260 -304.561316 -304.596840  22.289 -1357.987834 -1367.805840 -1376.104019 -1258.183783
3531      gdb_3532                  CN1C2C3OC2C13       7.55671    2.393200    2.329950   1.4784   56.73 -0.2242  0.0606  0.2848   609.1144  0.112986 -324.444698 -324.439154 -324.438210 -324.473660  21.844 -1292.974137 -1301.938103 -1309.643286 -1199.895727
3532      gdb_3533                  OC1C2C3CC2C13       7.15977    2.300660    2.230000   1.5147   60.59 -0.2522  0.0708  0.3230   633.7925  0.126275 -308.434866 -308.429320 -308.428376 -308.463819  22.367 -1435.408640 -1445.260531 -1453.558710 -1335.947208
3533      gdb_3534                  OC1C2C3CN2C13       7.39892    2.380970    2.307730   1.4202   57.36 -0.2329  0.0613  0.2943   607.5551  0.114416 -324.463541 -324.458053 -324.457109 -324.492468  21.637 -1304.798289 -1313.797396 -1321.502579 -1211.697916
3534      gdb_3535                  OC1C2C3OC2C13       7.49992    2.340740    2.291360   2.5231   52.81 -0.2311  0.0692  0.3003   594.1782  0.101773 -344.345376 -344.339986 -344.339042 -344.374266  21.199 -1242.919626 -1251.091676 -1258.203863 -1156.533600
3535      gdb_3536                 C1C2C3C=CC2C13       6.32652    3.060220    2.719310   0.0863   64.66 -0.2185  0.0084  0.2270   559.9461  0.127653 -271.323381 -271.318586 -271.317642 -271.351462  20.546 -1502.126652 -1512.450430 -1520.748609 -1402.374056
3536      gdb_3537                 C1C2C3C=CC2N13       6.50575    3.168070    2.819850   1.6370   60.89 -0.2151 -0.0065  0.2086   535.6776  0.116054 -287.351460 -287.346773 -287.345829 -287.379462  19.769 -1371.142306 -1380.644674 -1388.349857 -1277.717511
3537      gdb_3538                 O1C2C3C=CC2C13       6.61065    3.108860    2.729790   1.8080   56.73 -0.2308 -0.0072  0.2236   527.1597  0.102997 -307.232824 -307.228142 -307.227197 -307.260867  19.563 -1308.968086 -1317.585040 -1324.696599 -1222.306583
3538      gdb_3539                  C1C2C3CCC2C13       5.67802    2.906870    2.556610   0.1455   67.48 -0.2854  0.1043  0.3897   609.5046  0.152000 -272.550818 -272.545676 -272.544732 -272.579337  21.687 -1644.502796 -1656.385934 -1665.870105 -1531.654088
3539      gdb_3540                  C1C2C3COC2C13       6.06457    2.993450    2.673450   1.4860   60.01 -0.2356  0.1082  0.3438   565.2970  0.127975 -308.470796 -308.465936 -308.464992 -308.499088  20.186 -1457.955038 -1468.237401 -1476.535580 -1358.078823
3540      gdb_3541                  C1CC2C3OC2C13       5.90176    2.944470    2.559150   2.1197   59.49 -0.2260  0.0786  0.3046   576.8826  0.127512 -308.459859 -308.454847 -308.453903 -308.488339  20.642 -1451.091972 -1461.278953 -1469.577132 -1351.333729
3541      gdb_3542                  C1OC2C3OC2C13       6.30607    3.034250    2.675060   1.4741   52.30 -0.2374  0.0693  0.3067   533.2109  0.103343 -344.377098 -344.372374 -344.371429 -344.405342  19.146 -1262.825467 -1271.415438 -1278.526997 -1176.034070
3542      gdb_3543                 O=C1C2C3C1CN23       6.00253    2.936250    2.549920   2.3746   53.30 -0.2382 -0.0103  0.2280   543.3087  0.091365 -323.317575 -323.312598 -323.311653 -323.346146  19.389 -1213.545930 -1221.088588 -1227.607152 -1133.593126
3543      gdb_3544                 O=C1C2C3CC1C23       5.75374    2.894420    2.498310   3.4736   56.91 -0.2361  0.0082  0.2444   564.8473  0.103171 -307.284294 -307.279190 -307.278246 -307.312957  20.284 -1341.265975 -1349.618119 -1356.730306 -1254.993527
3544      gdb_3545                 O=C1C2C3CC1N23       5.97513    2.937340    2.521080   2.9710   53.61 -0.2503 -0.0161  0.2343   547.1379  0.091679 -323.329494 -323.324515 -323.323571 -323.358079  19.286 -1221.025210 -1228.566613 -1235.085804 -1141.081191
3545      gdb_3546                 O=C1C2C3CN1C23       5.92176    3.067730    2.636020   4.1984   53.22 -0.2466 -0.0013  0.2453   533.2622  0.091447 -323.320332 -323.315355 -323.314411 -323.348923  19.342 -1215.275973 -1222.818631 -1229.337822 -1135.335718
3546      gdb_3547                 O=C1C2C3OC1C23       6.07350    2.965790    2.566560   3.4963   49.42 -0.2327 -0.0076  0.2251   528.1068  0.078607 -343.190300 -343.185401 -343.184457 -343.218829  19.009 -1145.950661 -1152.653712 -1158.579907 -1072.709065
3547      gdb_3548                 O=C1C2CC3C2N13       5.85186    3.032530    2.626610   4.2036   52.98 -0.2500  0.0006  0.2506   536.8954  0.091459 -323.329385 -323.324398 -323.323454 -323.357973  19.383 -1220.956811 -1228.493195 -1235.012386 -1141.014675
3548      gdb_3549                  CC1C2C3C1CN23       5.89969    2.646020    2.353880   1.7997   63.12 -0.2340  0.0854  0.3195   630.6255  0.138423 -288.571762 -288.566041 -288.565097 -288.600840  22.937 -1509.041173 -1519.671803 -1528.562978 -1402.920616
3549      gdb_3550                  CC1C2C3CC1C23       4.87976    2.791890    2.496750   0.2579   66.76 -0.2433  0.0989  0.3422   636.5700  0.150143 -272.533448 -272.527580 -272.526636 -272.562685  23.884 -1633.602965 -1645.030531 -1654.514702 -1521.204808
3550      gdb_3551                  CC1C2C3CC1N23       5.05690    2.818960    2.509780   1.7730   62.81 -0.2398  0.0815  0.3212   619.0303  0.138772 -288.583563 -288.577776 -288.576832 -288.612808  22.902 -1516.446407 -1527.035621 -1535.926796 -1410.430644
3551      gdb_3552                  CC1C2C3CN1C23       5.06664    2.916080    2.599390   1.5946   63.17 -0.2211  0.0927  0.3138   606.5433  0.138405 -288.561991 -288.556260 -288.555315 -288.591099  23.076 -1502.909783 -1513.534138 -1522.424685 -1396.808051
3552      gdb_3553                  CC1C2C3OC1C23       5.13474    2.927700    2.602410   1.6911   59.21 -0.2293  0.0826  0.3119   592.7196  0.125762 -308.448572 -308.442931 -308.441986 -308.477630  22.517 -1444.009278 -1453.801556 -1462.099108 -1344.613735
3553      gdb_3554                  CC1C2CC3C2N13       4.92700    2.922900    2.618820   1.6400   63.05 -0.2338  0.0928  0.3265   607.3641  0.138387 -288.573876 -288.568129 -288.567184 -288.603011  23.037 -1510.367727 -1520.982042 -1529.872590 -1404.282938
3554      gdb_3555                  CN1C2C3CC1C23       5.05814    2.973200    2.642650   0.7476   63.57 -0.2047  0.0933  0.2979   600.1997  0.138147 -288.563768 -288.558038 -288.557094 -288.592862  23.084 -1504.024866 -1514.649849 -1523.541024 -1397.914349
3555      gdb_3556                  OC1C2C3C1CN23       6.06193    2.729820    2.412880   2.4533   55.93 -0.2343  0.0664  0.3007   584.0148  0.114810 -324.492974 -324.487496 -324.486552 -324.521858  21.745 -1323.267761 -1332.273143 -1339.978326 -1230.140406
3556      gdb_3557                  OC1C2C3CC1C23       4.99153    2.917360    2.607900   1.4278   59.68 -0.2445  0.0790  0.3235   586.4221  0.126757 -308.462382 -308.456812 -308.455868 -308.491320  22.571 -1452.675177 -1462.512008 -1470.810187 -1353.204333
3557      gdb_3558                  OC1C2C3CC1N23       5.16949    2.943870    2.619340   1.6581   55.92 -0.2470  0.0618  0.3088   569.4784  0.115292 -324.510378 -324.504877 -324.503933 -324.539333  21.639 -1334.188928 -1343.179877 -1350.885060 -1241.106125
3558      gdb_3559                  OC1C2C3OC1C23       5.24295    3.085930    2.726700   2.1546   51.66 -0.2397  0.0736  0.3133   541.0817  0.102942 -344.379764 -344.374660 -344.373716 -344.408351  20.656 -1264.498406 -1272.849923 -1279.962110 -1177.922244
3559      gdb_3560                  C1C2C1C1CC2C1       5.04331    2.942040    2.899610   0.1781   66.56 -0.2489  0.0989  0.3478   591.5789  0.152218 -272.542567 -272.537534 -272.536590 -272.570884  22.032 -1639.325219 -1651.276756 -1660.760927 -1526.349754
3560      gdb_3561                  C1C2C1C1CC2O1       5.35206    3.060210    3.023290   1.7229   59.21 -0.2503  0.0888  0.3391   550.9290  0.127823 -308.467331 -308.462465 -308.461521 -308.495555  20.721 -1455.780719 -1466.059317 -1474.357496 -1355.861834
3561      gdb_3562                C1C2C3CC(C3)N12       5.16573    3.047700    3.023650   1.4680   63.20 -0.2274  0.1048  0.3322   565.6007  0.140476 -288.580309 -288.575408 -288.574463 -288.608534  21.158 -1514.404493 -1525.549680 -1534.440228 -1407.748671
3562      gdb_3563                  C1C2CC1C1OC21       5.16032    3.082390    3.020430   1.8815   58.90 -0.2524  0.0918  0.3442   549.7812  0.127986 -308.467888 -308.463078 -308.462134 -308.496088  20.497 -1456.130242 -1466.443980 -1474.742159 -1356.196296
3563      gdb_3564                  C1C2OC1C1NC21       5.38794    3.076560    3.054580   1.5021   55.34 -0.2340  0.0775  0.3114   532.7787  0.116425 -324.500475 -324.495728 -324.494784 -324.528642  20.008 -1327.974706 -1337.438797 -1345.143980 -1234.397427
3564      gdb_3565                  C1C2OC1C1OC21       5.42173    3.132820    3.105220   0.1218   51.25 -0.2406  0.0711  0.3116   514.9610  0.103611 -344.382282 -344.377621 -344.376677 -344.410416  19.287 -1266.078474 -1274.707977 -1281.820164 -1179.218050
3565      gdb_3566                  C1C2C1C1CCC21       4.98019    2.804040    2.609450   0.2430   66.22 -0.2325  0.0846  0.3171   620.5174  0.150727 -272.526778 -272.521262 -272.520318 -272.555607  23.181 -1629.417480 -1641.065929 -1650.550100 -1516.763299
3566      gdb_3567                  C1C2C1C1OCC21       5.27493    2.928650    2.741050   1.8403   59.06 -0.2439  0.0678  0.3117   574.4829  0.126962 -308.450204 -308.444961 -308.444017 -308.478871  21.405 -1445.033373 -1455.075399 -1463.373578 -1345.392474
3567      gdb_3568                  C1C2C3OCC3N12       5.41780    3.012500    2.819870   0.4225   55.58 -0.2328  0.0500  0.2828   550.4755  0.115246 -324.485746 -324.480631 -324.479687 -324.514313  20.555 -1318.732126 -1327.965294 -1335.670477 -1225.405850
3568      gdb_3569                  C1CC2C3OC3C12       5.12238    2.976450    2.745180   1.7020   59.20 -0.2520  0.0733  0.3253   575.0820  0.126418 -308.452310 -308.446957 -308.446012 -308.481126  21.665 -1446.354907 -1456.327907 -1464.625459 -1346.807506
3569      gdb_3570                  C1OC2C3NC3C12       5.39413    2.994100    2.789650   3.0039   55.96 -0.2296  0.0639  0.2935   554.0052  0.115414 -324.485913 -324.480807 -324.479863 -324.514490  20.615 -1318.836920 -1328.075735 -1335.780918 -1225.516919
3570      gdb_3571                  C1OC2C3OC3C12       5.46676    3.070460    2.842640   2.8075   52.09 -0.2451  0.0511  0.2962   534.3090  0.102650 -344.369744 -344.364725 -344.363781 -344.398293  19.836 -1258.210766 -1266.615621 -1273.727808 -1171.610759
3571      gdb_3572                  CC1C2C3CC3C12       4.57747    2.741280    2.302020   0.2625   66.53 -0.2034  0.0798  0.2833   662.3180  0.149164 -272.500426 -272.494115 -272.493171 -272.530253  25.219 -1612.881363 -1624.030943 -1633.515114 -1500.853436
3572      gdb_3573                  CC1C2C3CC3N12       4.67858    2.875050    2.386050   1.5022   63.14 -0.2135  0.0645  0.2781   632.9391  0.137486 -288.538806 -288.532658 -288.531714 -288.568448  24.315 -1488.360987 -1498.723670 -1507.614845 -1382.594345
3573      gdb_3574                  CC1C2C3CN3C12       4.78667    2.764640    2.339070   1.6520   63.33 -0.2181  0.0666  0.2847   640.7115  0.137512 -288.539500 -288.533347 -288.532402 -288.569153  24.249 -1488.796478 -1499.156024 -1508.046572 -1383.036739
3574      gdb_3575                  CC1C2C3NC3C12       4.62617    2.902090    2.413170   1.6808   63.25 -0.2031  0.0732  0.2763   629.5767  0.137288 -288.542113 -288.535809 -288.534865 -288.572309  24.486 -1490.436159 -1500.700951 -1509.592126 -1385.017157
3575      gdb_3576                  CC1C2C3OC3C12       4.67149    3.006230    2.492910   1.7951   59.18 -0.2280  0.0573  0.2853   604.7126  0.124609 -308.428791 -308.422555 -308.421611 -308.459270  23.673 -1431.596523 -1441.015433 -1449.313612 -1333.092670
3576      gdb_3577                  CN1C2C3CC3C12       4.78639    2.832270    2.413470   0.8987   63.71 -0.2085  0.0690  0.2774   630.0485  0.136945 -288.533780 -288.527585 -288.526640 -288.563394  24.508 -1485.207126 -1495.540317 -1504.430865 -1379.422914
3577      gdb_3578                  CN1C2C3NC3C12       4.82820    3.005420    2.532380   2.1785   60.33 -0.2002  0.0628  0.2630   597.7748  0.125193 -304.574737 -304.568657 -304.567712 -304.604302  23.740 -1362.303841 -1371.820015 -1380.117567 -1262.866255
3578      gdb_3579                  CN1C2C3OC3C12       4.87032    3.114860    2.616150   1.4949   56.31 -0.2159  0.0466  0.2625   573.5809  0.112597 -324.460304 -324.454343 -324.453399 -324.489819  22.873 -1302.767042 -1311.469337 -1319.174520 -1210.035645
3579      gdb_3580                  OC1C2C3CC3C12       4.73427    2.858350    2.416400   1.4934   59.63 -0.2047  0.0726  0.2773   610.6606  0.125533 -308.429953 -308.424010 -308.423066 -308.459223  23.944 -1432.325688 -1441.928458 -1450.226637 -1333.063177
3580      gdb_3581                  OC1C2C3CN3C12       4.93507    2.892000    2.455860   1.4088   56.37 -0.2229  0.0578  0.2807   589.1131  0.114042 -324.467888 -324.462139 -324.461194 -324.497015  22.863 -1307.526071 -1316.361397 -1324.065953 -1214.551200
3581      gdb_3582                  OC1C2C3NC3C12       4.78673    3.053900    2.538040   3.5373   55.88 -0.2162  0.0630  0.2792   575.8008  0.114735 -324.477059 -324.471696 -324.470752 -324.505800  22.169 -1313.280956 -1322.358501 -1330.063684 -1220.063866
3582      gdb_3583                  OC1C2C3OC3C12       4.86501    3.099290    2.586980   2.9896   51.91 -0.2391  0.0459  0.2850   557.4682  0.101941 -344.359905 -344.354583 -344.353639 -344.388625  21.650 -1252.036705 -1260.251425 -1267.363612 -1165.544002
3583      gdb_3584                  C1C2C3NC3CN12       4.91148    3.226180    2.600830   2.2763   59.44 -0.2207  0.0718  0.2925   574.5685  0.128362 -304.643927 -304.638715 -304.637771 -304.672533  21.407 -1405.721189 -1415.782041 -1424.080220 -1305.681822
3584      gdb_3585                  C1C2C3OC3CN12       4.95886    3.315400    2.658400   1.0837   55.66 -0.2262  0.0660  0.2922   554.1915  0.115620 -324.528533 -324.523435 -324.522491 -324.557075  20.587 -1345.581354 -1354.825189 -1362.530372 -1252.239390
3585      gdb_3586                  C1C2CC3CC3C12       4.62155    3.037410    2.432630   0.3157   65.87 -0.2409  0.0817  0.3226   627.5276  0.151376 -272.562906 -272.557364 -272.556420 -272.591766  23.299 -1652.088125 -1663.720259 -1673.204430 -1539.453397
3586      gdb_3587                  C1C2CC3OC3C12       4.73112    3.260110    2.571560   1.8629   58.88 -0.2538  0.0830  0.3368   579.4512  0.127339 -308.493663 -308.488413 -308.487469 -308.522312  21.576 -1472.304286 -1482.341920 -1490.640099 -1372.652092
3587      gdb_3588                  C1C2NC2C2NC12       4.82590    3.209720    2.529760   2.5578   59.65 -0.2224  0.0672  0.2895   582.7660  0.128436 -304.643392 -304.638143 -304.637199 -304.672049  21.623 -1405.385472 -1415.423106 -1423.721285 -1305.378107
3588      gdb_3589                  C1C2NC2C2OC12       4.87518    3.299680    2.584590   3.1947   55.72 -0.2394  0.0689  0.3083   562.1889  0.115715 -324.528642 -324.523501 -324.522557 -324.557242  20.805 -1345.649752 -1354.866605 -1362.571788 -1252.344184
3589      gdb_3590                  C1C2OC2C2OC12       4.92884    3.387890    2.636100   3.2259   51.80 -0.2621  0.0581  0.3201   542.4604  0.102953 -344.412416 -344.407377 -344.406433 -344.440964  20.005 -1284.987830 -1293.380135 -1300.492322 -1198.387195
3590      gdb_3591                  C1C2OC3CC3C12       4.95692    3.164800    2.572160   1.4066   58.88 -0.2316  0.0819  0.3135   581.0011  0.126954 -308.478846 -308.473549 -308.472605 -308.507511  21.918 -1463.006486 -1473.014627 -1481.312806 -1363.364331
3591      gdb_3592                    CC1CC1C1CC1       5.08489    1.710640    1.454400   0.1118   72.00 -0.2431  0.0911  0.3342   908.9304  0.171735 -273.759338 -273.751744 -273.750800 -273.791146  28.632 -1775.008353 -1787.129944 -1797.800107 -1650.852560
3592      gdb_3593                    CC1CC1C1CO1       4.94053    2.047910    1.765320   1.6213   64.11 -0.2616  0.0883  0.3500   774.9869  0.148152 -309.683859 -309.676681 -309.675736 -309.714988  26.616 -1591.311368 -1601.916270 -1611.399814 -1479.844435
3593      gdb_3594                    CC1CC1N1CC1       5.18518    1.866240    1.574870   1.0499   69.29 -0.2313  0.0887  0.3200   846.0297  0.159881 -289.795079 -289.787705 -289.786761 -289.826508  27.571 -1648.831981 -1660.202444 -1670.279611 -1530.815736
3594      gdb_3595                    CC1CN1C1CC1       5.21055    1.863900    1.561410   1.2155   69.08 -0.2233  0.0902  0.3135   848.9338  0.159699 -289.795007 -289.787600 -289.786655 -289.826492  27.767 -1648.786800 -1660.136555 -1670.213095 -1530.805695
3595      gdb_3596                    CC1NC1C1CN1       5.15813    2.009780    1.760470   2.7926   64.15 -0.2324  0.0699  0.3023   775.2679  0.149965 -305.846541 -305.839468 -305.838524 -305.877501  26.345 -1532.520678 -1543.190841 -1552.675012 -1420.587505
3596      gdb_3597                    CC1NC1C1CO1       5.65801    1.705710    1.468350   2.6024   61.29 -0.2467  0.0728  0.3195   851.6809  0.136520 -325.725069 -325.717869 -325.716925 -325.756657  26.014 -1468.566843 -1478.268759 -1487.159934 -1363.765310
3597      gdb_3598                    CC1OC1C1CC1       5.69199    1.668180    1.471040   1.8464   65.08 -0.2529  0.0889  0.3418   878.4089  0.147714 -309.687698 -309.680332 -309.679388 -309.719362  27.006 -1593.720375 -1604.207306 -1613.691477 -1482.589159
3598      gdb_3599                    CC1OC1C1CN1       5.28739    2.049750    1.793770   1.7917   60.44 -0.2444  0.0943  0.3387   752.3138  0.137137 -325.729080 -325.722099 -325.721154 -325.759978  25.618 -1471.083781 -1480.923123 -1489.813670 -1365.849267
3599      gdb_3600                    CC1OC1C1CO1       4.98738    2.187370    1.842510   1.8796   57.34 -0.2633  0.0778  0.3411   724.8937  0.124043 -345.608395 -345.601464 -345.600520 -345.639400  24.969 -1407.623796 -1416.605960 -1424.904139 -1309.193990
3600      gdb_3601                    CN1CC1C1CC1       5.19489    1.883030    1.686330   1.3454   67.72 -0.2188  0.0934  0.3122   815.2373  0.160302 -289.789940 -289.782601 -289.781657 -289.821387  27.426 -1645.607212 -1656.999638 -1667.076805 -1527.602262
3601      gdb_3602                    CN1CC1C1CN1       5.56193    1.779200    1.520600   0.5503   65.38 -0.2215  0.0771  0.2986   841.6840  0.148878 -305.831164 -305.823903 -305.822959 -305.862694  26.578 -1522.871472 -1533.423663 -1542.907834 -1411.295979
3602      gdb_3603                    CN1CC1C1CO1       5.68208    1.782990    1.523710   1.6422   61.59 -0.2285  0.0807  0.3092   824.8743  0.136038 -325.712420 -325.705244 -325.704300 -325.743924  25.856 -1460.629481 -1470.346458 -1479.237633 -1355.775238
3603      gdb_3604                    OC1CC1C1CC1       4.92317    2.001280    1.725440   1.4416   63.55 -0.2439  0.0801  0.3240   779.3468  0.148281 -309.680682 -309.673425 -309.672481 -309.712101  27.252 -1589.317772 -1599.873101 -1609.357272 -1478.032816
3604      gdb_3605                    OC1CC1C1CO1       4.92819    2.250160    1.893500   2.8370   56.55 -0.2327  0.0828  0.3156   702.2980  0.124890 -345.606444 -345.599788 -345.598844 -345.636975  25.074 -1406.399526 -1415.554255 -1423.852434 -1307.672280
3605      gdb_3606                    OC1CC1N1CC1       5.38809    1.928110    1.649220   2.7619   61.84 -0.2279  0.0807  0.3086   784.3891  0.136567 -325.718022 -325.711149 -325.710205 -325.748930  25.972 -1464.144787 -1474.051899 -1482.943074 -1358.916548
3606      gdb_3607                  C1C2CC3CC1C23       3.93266    3.931490    2.794150   0.1978   66.48 -0.2578  0.0890  0.3468   584.9857  0.151502 -272.542369 -272.537156 -272.536212 -272.570880  22.080 -1639.200973 -1651.039557 -1660.523728 -1526.347244
3607      gdb_3608                  C1C2CC3CC1N23       4.06263    4.061680    2.861500   1.6943   62.48 -0.2197  0.0750  0.2946   562.6006  0.140153 -288.584832 -288.579733 -288.578788 -288.613285  21.132 -1517.242716 -1528.263657 -1537.154204 -1410.729966
3608      gdb_3609                  C1C2CC3OC1C23       4.12041    4.098850    2.939870   1.7578   59.35 -0.2354  0.0773  0.3127   542.4212  0.127448 -308.465534 -308.460588 -308.459644 -308.493864  20.549 -1454.653086 -1464.881482 -1473.179661 -1354.800716
3609      gdb_3610                  C1C2OC3CN1C23       4.32281    4.199560    3.034230   0.6389   55.83 -0.2136  0.0605  0.2741   517.2626  0.115811 -324.494520 -324.489727 -324.488782 -324.522740  19.604 -1324.237890 -1333.673116 -1341.377671 -1230.693869
3610      gdb_3611                 C1C2C3C=CC1C23       4.66484    3.793550    2.909200   0.4223   63.88 -0.2181  0.0198  0.2379   543.2178  0.128063 -271.350701 -271.345847 -271.344903 -271.378832  20.775 -1519.270198 -1529.556953 -1537.855132 -1419.548977
3611      gdb_3612                 O1C2C3C=CC1C23       4.87503    3.965090    3.044280   1.5269   56.67 -0.2255  0.0005  0.2260   503.2792  0.103596 -307.265383 -307.260724 -307.259780 -307.293386  19.535 -1329.399152 -1338.030538 -1345.142725 -1242.712549
3612      gdb_3613                 C1C2C3CC=C1C23       4.95043    3.639480    2.725940   0.9240   67.04 -0.2073 -0.0286  0.1787   555.8703  0.126737 -271.277972 -271.272890 -271.271946 -271.306301  21.314 -1473.632095 -1483.775778 -1492.073957 -1374.035122
3613      gdb_3614                 C1N=C2OC3C1C23       5.26123    3.892550    2.826250   3.6730   54.18 -0.2200 -0.0583  0.1616   500.3382  0.089765 -323.229212 -323.224271 -323.223327 -323.257484  19.835 -1158.097352 -1165.662601 -1172.181792 -1077.956923
3614      gdb_3615                  C1C2C3CCC1C23       4.30762    3.490790    2.759190   0.2126   66.01 -0.2495  0.0941  0.3435   591.4854  0.152095 -272.566631 -272.561370 -272.560426 -272.595239  22.175 -1654.425596 -1666.234060 -1675.718231 -1541.632736
3615      gdb_3616                  C1C2C3COC1C23       4.56679    3.637820    2.876500   1.6076   58.95 -0.2366  0.0927  0.3293   548.3764  0.128024 -308.486338 -308.481329 -308.480385 -308.514774  20.641 -1467.707783 -1477.896647 -1486.194826 -1367.921929
3616      gdb_3617                  C1C2C3OCC1C23       4.56054    3.646840    2.907190   1.6127   58.94 -0.2251  0.0957  0.3208   546.6478  0.127966 -308.483519 -308.478525 -308.477581 -308.511935  20.606 -1465.938835 -1476.137111 -1484.435290 -1366.140431
3617      gdb_3618                  C1C2OCC3C2N13       4.72734    3.709680    2.954940   0.5751   55.20 -0.2337  0.0839  0.3177   525.6907  0.116348 -324.521162 -324.516300 -324.515356 -324.549478  19.753 -1340.955985 -1350.347912 -1358.053095 -1247.472204
3618      gdb_3619                  C1CC2OC3C1C23       4.48256    3.668850    2.897150   1.6932   58.64 -0.2228  0.0893  0.3122   549.1318  0.127803 -308.483617 -308.478576 -308.477632 -308.512097  20.765 -1466.000331 -1476.169114 -1484.467293 -1366.242088
3619      gdb_3620                  C1OC2C3OC1C23       4.75686    3.827200    3.026010   2.1074   51.73 -0.2181  0.0740  0.2921   507.0227  0.103560 -344.395150 -344.390394 -344.389450 -344.423409  19.179 -1274.153259 -1282.723150 -1289.835337 -1187.371275
3620      gdb_3621                C1C2C3C4C1C2N34       5.44299    3.728900    3.450700   1.8913   58.33 -0.2278  0.0765  0.3043   493.0965  0.116433 -287.349937 -287.345518 -287.344574 -287.377721  18.771 -1370.186609 -1379.857150 -1387.562334 -1276.625017
3621      gdb_3622                C1C2C3C4C2C1N34       5.41252    3.739790    3.543600   1.8018   58.85 -0.2259  0.0811  0.3070   490.0515  0.116190 -287.347000 -287.342562 -287.341618 -287.374779  18.888 -1368.343615 -1378.002234 -1385.707417 -1274.778886
3622      gdb_3623                C1C2C3C4C3C2C14       5.27861    3.637310    3.416290   0.0882   62.63 -0.2375  0.1026  0.3400   511.9247  0.127818 -271.304881 -271.300339 -271.299395 -271.332712  19.807 -1490.517735 -1501.000273 -1509.298452 -1390.608262
3623      gdb_3624                C1C2C3C4C3N1C24       5.42551    3.807920    3.554470   1.5952   58.74 -0.2176  0.0810  0.2986   487.0866  0.116192 -287.337578 -287.333162 -287.332218 -287.365326  18.903 -1362.431226 -1372.103649 -1379.808832 -1268.847043
3624      gdb_3625                C1C2C3C4C3N2C14       5.45662    3.766630    3.521290   1.7756   58.80 -0.2210  0.0865  0.3075   489.8385  0.116314 -287.344000 -287.339568 -287.338624 -287.371773  18.869 -1366.461088 -1376.123472 -1383.828655 -1272.892594
3625      gdb_3626                O1C2C3C4C1C2N34       5.74208    3.811530    3.586830   0.2026   50.70 -0.2482  0.0568  0.3049   456.6318  0.092211 -323.268818 -323.264641 -323.263697 -323.296466  17.318 -1182.950474 -1190.995139 -1197.514330 -1102.418479
3626      gdb_3627                O1C2C3C4C3C2C14       5.55800    3.723720    3.556550   1.7358   54.71 -0.2443  0.0837  0.3280   474.7499  0.103786 -307.226474 -307.222180 -307.221236 -307.254170  18.311 -1304.983404 -1313.843831 -1320.956018 -1218.104156
3627      gdb_3628                C1C2C3C2C2C1C32       4.40559    4.355500    3.249660   0.0269   61.98 -0.2174  0.0936  0.3111   514.9266  0.128173 -271.336957 -271.332362 -271.331418 -271.364834  20.053 -1510.645714 -1521.094994 -1529.393173 -1410.765106
3628      gdb_3629                C1C2C3C2C2C3N12       4.62883    4.401830    3.382260   1.5918   58.27 -0.2245  0.0769  0.3013   491.3825  0.116509 -287.377993 -287.373525 -287.372581 -287.405796  19.106 -1387.792002 -1397.431795 -1405.136978 -1294.242333
3629      gdb_3630                C1C2C3C2N2C1C32       4.52563    4.511840    3.329290   1.8073   58.21 -0.2228  0.0788  0.3016   493.7569  0.116555 -287.379629 -287.375147 -287.374203 -287.407453  19.090 -1388.818607 -1398.449615 -1406.154798 -1295.282115
3630      gdb_3631                O1C2C3C2C2C1C32       4.59499    4.582770    3.444380   1.3042   54.11 -0.2327  0.0888  0.3214   473.6380  0.104154 -307.253245 -307.248943 -307.247999 -307.280943  18.428 -1321.782448 -1330.637855 -1337.750042 -1234.904454
3631      gdb_3632                  C#Cc1ccn[nH]1       9.51838    1.975120    1.635710   1.7242   62.04 -0.2345 -0.0213  0.2132   695.2956  0.080327 -302.288351 -302.282618 -302.281674 -302.317702  21.341 -1183.279289 -1189.458997 -1195.385192 -1110.449339
3632      gdb_3633                     C#Cc1ccno1       9.76796    2.008980    1.666280   2.9145   58.81 -0.2528 -0.0485  0.2043   675.6484  0.067023 -322.135917 -322.130368 -322.129423 -322.165183  20.275 -1099.896520 -1105.303138 -1110.635709 -1033.750796
3633      gdb_3634                  C#Cc1cnn[nH]1       9.99253    1.976230    1.649930   4.0454   58.04 -0.2523 -0.0389  0.2135   676.3620  0.068171 -318.323005 -318.317441 -318.316496 -318.352268  20.287 -1056.420814 -1061.817392 -1067.149963  -989.913018
3634      gdb_3635                     C#Cc1cnno1      10.29860    2.006020    1.678980   3.7751   55.07 -0.2707 -0.0699  0.2007   657.2493  0.054610 -338.175960 -338.170482 -338.169538 -338.205178  19.651  -976.419692  -980.981682  -985.721885  -916.621222
3635      gdb_3636                  C#Cc1c[nH]nc1       9.55607    1.921290    1.599670   2.2269   60.69 -0.2281 -0.0002  0.2280   706.3058  0.080270 -302.288055 -302.282301 -302.281357 -302.317420  21.484 -1183.093546 -1189.260077 -1195.186272 -1110.272381
3636      gdb_3637                  C#Cc1c[nH]nn1       9.87528    1.986820    1.654040   4.3471   57.10 -0.2438 -0.0150  0.2288   677.1945  0.068028 -318.321510 -318.315953 -318.315009 -318.350741  20.396 -1055.482688 -1060.883658 -1066.216857  -988.954812
3637      gdb_3638                     C#Cc1cnoc1       9.65334    1.919720    1.601280   2.4093   56.59 -0.2496 -0.0317  0.2179   693.5628  0.066987 -322.135797 -322.130212 -322.129268 -322.165112  20.451 -1099.821219 -1105.205246 -1110.538445 -1033.706243
3638      gdb_3639                     C#Cc1conn1       9.77480    1.986150    1.650740   3.3419   53.58 -0.2604 -0.0535  0.2069   666.3629  0.054277 -338.175569 -338.170014 -338.169070 -338.204838  20.031  -976.174336  -980.688008  -985.428211  -916.407869
3639      gdb_3640                     C#Cc1ncno1      10.20863    2.075990    1.725170   1.6863   53.73 -0.2809 -0.0666  0.2143   645.7090  0.055518 -338.195462 -338.190085 -338.189141 -338.224631  19.038  -988.657372  -993.282741  -998.022944  -928.828154
3640      gdb_3641                  C#Cc1cc[nH]n1       9.43113    1.986090    1.640600   2.7542   60.83 -0.2328 -0.0054  0.2274   695.3336  0.080184 -302.286171 -302.280451 -302.279507 -302.315481  21.442 -1181.911319 -1188.099185 -1194.025380 -1109.055642
3641      gdb_3642                  C#Cc1nc[nH]n1       9.82529    2.052790    1.698030   2.9231   56.32 -0.2482 -0.0190  0.2292   665.1613  0.068650 -318.344936 -318.339410 -318.338465 -318.374141  20.131 -1070.182714 -1075.603137 -1080.935708 -1003.638522
3642      gdb_3643                  C#Cc1cn[nH]n1       9.94865    1.990770    1.658830   0.2602   56.63 -0.2502 -0.0263  0.2239   675.1099  0.068776 -318.327053 -318.321532 -318.320588 -318.356271  20.086 -1058.960971 -1064.384531 -1069.717730  -992.424936
3643      gdb_3644                  C#Cc1n[nH]nn1      10.31353    2.056400    1.714540   2.1395   52.68 -0.2707 -0.0435  0.2273   646.8846  0.056456 -334.362330 -334.356970 -334.356026 -334.391449  19.064  -932.493434  -937.128843  -941.869046  -872.272651
3644      gdb_3645                     C#Cc1ccon1       9.68151    1.983150    1.645990   2.8953   56.53 -0.2637 -0.0382  0.2255   681.1504  0.066972 -322.133444 -322.127893 -322.126949 -322.162707  20.365 -1098.344690 -1103.750053 -1109.083252 -1032.197084
3645      gdb_3646                     C#Cc1ncon1      10.10780    2.046490    1.701910   1.0381   52.08 -0.2778 -0.0529  0.2249   651.7952  0.055460 -338.194242 -338.188862 -338.187918 -338.223412  19.130  -987.891811  -992.515298  -997.255501  -928.063221
3646      gdb_3647                     C#Cc1cnon1       9.98363    1.986320    1.656710   3.4069   52.87 -0.2819 -0.0669  0.2150   664.3624  0.054900 -338.156727 -338.151318 -338.150374 -338.185926  19.386  -964.350811  -968.956100  -973.696303  -904.540418
3647      gdb_3648                     C#Cc1nnon1      10.22655    2.052530    1.709440   2.5783   49.38 -0.2960 -0.0880  0.2080   637.2897  0.042374 -354.197108 -354.191762 -354.190818 -354.226257  18.783  -841.086081  -844.841722  -848.988929  -787.621686
3648      gdb_3649                    c1cnn2c1CC2       6.64978    2.963680    2.104990   2.9336   60.06 -0.2350  0.0333  0.2683   597.8768  0.105219 -303.481839 -303.476542 -303.475597 -303.511020  19.699 -1304.352130 -1312.582538 -1319.694098 -1218.044542
3649      gdb_3650                  c1c2n(nn1)CC2       6.97393    2.942370    2.125410   5.1764   56.12 -0.2523  0.0088  0.2611   579.9325  0.093099 -319.515995 -319.510864 -319.509919 -319.544908  18.834 -1177.181156 -1184.626550 -1191.145114 -1097.082770
3650      gdb_3651                  c1nc2n(n1)CC2       6.84537    3.044100    2.165380   3.6110   55.31 -0.2556  0.0196  0.2752   572.8344  0.093655 -319.540355 -319.535186 -319.534242 -319.569547  18.587 -1192.467275 -1199.888824 -1206.408015 -1112.543964
3651      gdb_3652                   Cc1cn[nH]c1C       3.59338    3.223940    1.735970   2.6618   63.03 -0.2217  0.0291  0.2508   721.2685  0.126210 -304.733723 -304.726411 -304.725467 -304.765920  25.376 -1462.068987 -1470.812070 -1479.110249 -1364.283005
3652      gdb_3653                      Cc1cnoc1C       3.58098    3.300230    1.754870   3.3680   59.65 -0.2418 -0.0025  0.2393   704.9581  0.113164 -324.587670 -324.580652 -324.579708 -324.619193  24.301 -1382.690354 -1390.729371 -1398.434554 -1291.218994
3653      gdb_3654                 Cc1c(nn[nH]1)C       3.55692    3.394880    1.775370   4.6004   59.43 -0.2382  0.0054  0.2436   697.4367  0.114074 -320.773105 -320.765963 -320.765019 -320.805258  24.383 -1338.177375 -1346.137954 -1353.843137 -1246.741156
3654      gdb_3655                    Cc1c(onn1)C       3.52739    3.488470    1.792990   4.1512   56.29 -0.2563 -0.0300  0.2263   681.7208  0.100671 -340.632285 -340.625350 -340.624406 -340.663589  23.796 -1262.082496 -1269.284417 -1276.396604 -1176.851086
3655      gdb_3656                 Cc1c(cn[nH]1)N       3.69370    3.272500    1.762510   2.3151   59.64 -0.1973  0.0303  0.2276   692.5555  0.115510 -320.776472 -320.769428 -320.768484 -320.807493  25.132 -1340.290198 -1348.312273 -1356.017456 -1248.143639
3656      gdb_3657                    Cc1c(cno1)N       3.63407    3.390870    1.778320   3.9418   56.56 -0.2104 -0.0001  0.2104   676.7214  0.102362 -340.629609 -340.622833 -340.621889 -340.660373  24.068 -1260.403282 -1267.704977 -1274.817164 -1174.833017
3657      gdb_3658                 Cc1c(nn[nH]1)N       3.67375    3.444320    1.804840   4.1563   56.20 -0.2096  0.0069  0.2164   668.4957  0.103635 -336.819674 -336.812929 -336.811984 -336.850301  23.976 -1218.795670 -1226.116190 -1233.227750 -1132.779247
3658      gdb_3659                    Cc1c(nno1)N       3.64290    3.538150    1.824070   3.9411   53.06 -0.2287 -0.0301  0.1986   652.8042  0.089955 -356.676972 -356.670229 -356.669285 -356.707806  23.379 -1141.519820 -1147.953042 -1154.472233 -1062.370854
3659      gdb_3660                   Cc1cn[nH]c1N       3.71752    3.258900    1.762520   3.2758   59.52 -0.2015  0.0381  0.2396   692.6603  0.115439 -320.778723 -320.771681 -320.770737 -320.809729  25.202 -1341.702721 -1349.726051 -1357.431234 -1249.546749
3660      gdb_3661                 Cc1c([nH]nn1)N       3.66546    3.448570    1.803030   5.1193   56.13 -0.2150  0.0147  0.2297   668.6440  0.103211 -336.817321 -336.810451 -336.809507 -336.848254  24.268 -1217.319142 -1224.561223 -1231.673410 -1131.494736
3661      gdb_3662                      Cc1cnoc1N       3.75341    3.319730    1.784250   3.9006   56.34 -0.2097  0.0145  0.2242   675.4115  0.102298 -340.636727 -340.629883 -340.628939 -340.668109  24.208 -1264.869891 -1272.128915 -1279.241102 -1179.687427
3662      gdb_3663                    Cc1c(onn1)N       3.68833    3.503830    1.819620   5.0224   53.57 -0.2228 -0.0137  0.2091   652.8895  0.089469 -356.682218 -356.675370 -356.674426 -356.713365  24.094 -1144.811732 -1151.179066 -1157.698257 -1065.859177
3663      gdb_3664                 Cc1c(cn[nH]1)O       3.73655    3.310880    1.774890   1.2915   55.91 -0.2049  0.0258  0.2306   672.8334  0.102811 -340.654233 -340.647305 -340.646361 -340.685424  24.331 -1275.855064 -1283.061377 -1290.173564 -1190.552745
3664      gdb_3665                 Cc1c(nn[nH]1)O       3.73929    3.471630    1.820730   3.3047   52.42 -0.2219 -0.0004  0.2215   648.6740  0.091261 -356.699649 -356.693192 -356.692248 -356.730236  22.826 -1155.749841 -1162.362531 -1168.881722 -1076.445881
3665      gdb_3666                    Cc1c(nno1)O       3.72056    3.559310    1.839950   2.9041   49.50 -0.2397 -0.0375  0.2023   632.9049  0.077645 -376.554863 -376.548497 -376.547553 -376.585224  22.220 -1077.166262 -1082.947502 -1088.873697 -1004.458049
3666      gdb_3667                   Cc1cn[nH]c1O       3.77347    3.284950    1.775600   2.8673   55.24 -0.2106  0.0408  0.2514   673.3183  0.102838 -340.656722 -340.649872 -340.648928 -340.687789  24.230 -1277.416934 -1284.672193 -1291.784380 -1192.036804
3667      gdb_3668                 Cc1cc(n[nH]1)C       7.29174    1.951070    1.569250   2.3692   63.81 -0.2276  0.0311  0.2587   793.8460  0.126068 -304.737418 -304.730148 -304.729203 -304.769128  25.553 -1464.387633 -1473.157071 -1481.454623 -1366.296053
3668      gdb_3669                    Cc1cc(on1)C       7.58248    1.968790    1.593920   3.0064   60.27 -0.2475  0.0008  0.2483   773.7674  0.113095 -324.592116 -324.585175 -324.584231 -324.623144  24.421 -1385.480259 -1393.567595 -1401.272778 -1293.698282
3669      gdb_3670                 Cc1cc(n[nH]1)N       7.44031    1.994410    1.591950   2.1592   60.19 -0.1960  0.0360  0.2320   759.1301  0.115322 -320.785748 -320.778681 -320.777737 -320.817380  25.405 -1346.110971 -1354.118614 -1361.823797 -1254.347820
3670      gdb_3671                    Cc1cc(no1)N       7.70021    2.018560    1.618570   3.1721   56.75 -0.2260  0.0088  0.2348   738.6505  0.102564 -340.641282 -340.634670 -340.633726 -340.671701  24.080 -1267.728195 -1275.132801 -1282.244988 -1181.941439
3671      gdb_3672                 Cc1cc(n[nH]1)O       7.56568    2.009390    1.603580   2.4854   55.89 -0.2148  0.0292  0.2440   736.1172  0.102979 -340.666160 -340.659386 -340.658442 -340.698490  24.122 -1283.339364 -1290.642313 -1297.754500 -1198.751778
3672      gdb_3673                    Cc1cc(no1)O       7.83458    2.033110    1.630580   1.9537   52.61 -0.2470  0.0004  0.2474   716.0947  0.090286 -360.520081 -360.513792 -360.512848 -360.550356  22.655 -1203.944415 -1210.663154 -1217.182345 -1124.804862
3673      gdb_3674                      Cc1cncnn1       6.01110    2.754060    1.911120   2.7843   57.36 -0.2363 -0.0706  0.1657   634.1437  0.091479 -319.571638 -319.565723 -319.564779 -319.601765  20.727 -1212.097639 -1219.051067 -1225.570258 -1132.761049
3674      gdb_3675                      Cc1cnncn1       6.18294    2.690670    1.896820   3.2499   57.25 -0.2371 -0.0672  0.1700   636.8701  0.091367 -319.572842 -319.566801 -319.565857 -319.605232  20.709 -1212.853160 -1219.727521 -1226.246712 -1134.936623
3675      gdb_3676                      Cc1cnnnn1       6.26640    2.735350    1.926920   5.0522   53.66 -0.2565 -0.0879  0.1686   617.7473  0.077777 -335.566430 -335.560367 -335.559423 -335.596868  20.659 -1060.225401 -1066.196777 -1072.122972  -987.461340
3676      gdb_3677                   Cc1c[nH]nc1C       3.63992    3.224650    1.746820   1.9520   62.78 -0.2269  0.0334  0.2603   718.0179  0.126214 -304.734646 -304.727519 -304.726575 -304.765730  25.519 -1462.648178 -1471.507350 -1479.805529 -1364.163778
3677      gdb_3678                   Cc1c[nH]nc1N       3.76852    3.271790    1.775300   1.7753   59.40 -0.1975  0.0387  0.2361   688.8492  0.115504 -320.783029 -320.776103 -320.775159 -320.813624  25.333 -1344.404775 -1352.500896 -1360.206079 -1251.990897
3678      gdb_3679                   Cc1c[nH]nc1O       3.81551    3.304580    1.790430   1.9014   55.40 -0.2139  0.0323  0.2462   669.7796  0.103164 -340.663379 -340.656699 -340.655755 -340.694003  24.129 -1281.594261 -1288.956197 -1296.068384 -1195.936145
3679      gdb_3680                      Cc1conc1C       3.63878    3.242230    1.751780   3.2280   58.85 -0.2498  0.0001  0.2499   704.7065  0.113283 -324.586663 -324.579808 -324.578864 -324.617459  24.335 -1382.058452 -1390.199754 -1397.904937 -1290.130894
3680      gdb_3681                      Cc1conc1N       3.78750    3.282950    1.782020   3.4669   55.54 -0.2301  0.0088  0.2388   674.9587  0.102779 -340.635968 -340.629419 -340.628475 -340.666206  23.958 -1264.393612 -1271.837751 -1278.949938 -1178.493277
3681      gdb_3682                      Cc1conc1O       3.83551    3.315270    1.798000   2.0641   51.68 -0.2538  0.0009  0.2547   656.0448  0.090540 -360.514766 -360.508513 -360.507569 -360.544911  22.563 -1200.609205 -1207.350534 -1213.869725 -1121.388076
3682      gdb_3683                 Cc1[nH]nc(n1)C       7.11031    2.090450    1.648600   2.6378   59.28 -0.2450  0.0178  0.2627   752.1120  0.114656 -320.804155 -320.797088 -320.796143 -320.836094  24.286 -1357.661530 -1365.669172 -1373.373728 -1266.091024
3683      gdb_3684                    Cc1nc(on1)C       7.42024    2.102540    1.672340   1.5938   55.64 -0.2761 -0.0138  0.2623   733.3854  0.101619 -340.660106 -340.653314 -340.652370 -340.691244  23.266 -1279.540424 -1286.832079 -1293.944266 -1194.204848
3684      gdb_3685                 Cc1[nH]nc(n1)N       7.25846    2.148800    1.677990   2.2278   55.81 -0.2076  0.0262  0.2339   716.5243  0.104136 -336.855265 -336.848528 -336.847584 -336.886426  24.040 -1241.129343 -1248.454883 -1255.567070 -1155.448009
3685      gdb_3686                    Cc1nc(no1)N       7.51908    2.167950    1.702920   1.8952   52.17 -0.2359 -0.0050  0.2308   697.6880  0.091110 -356.712023 -356.705546 -356.704602 -356.742620  22.978 -1163.514638 -1170.114777 -1176.633968 -1084.216953
3686      gdb_3687                 Cc1[nH]nc(n1)O       7.30815    2.169890    1.690680   3.4735   51.51 -0.2303  0.0165  0.2468   694.5581  0.091921 -356.732861 -356.726480 -356.725536 -356.763609  22.572 -1176.590670 -1183.251051 -1189.770242 -1097.387739
3687      gdb_3688                    Cc1nc(no1)O       7.58220    2.186730    1.715340   3.3509   48.02 -0.2620 -0.0173  0.2448   676.4096  0.078737 -376.587043 -376.580822 -376.579877 -376.617925  21.523 -1097.359501 -1103.231731 -1109.157298 -1024.978221
3688      gdb_3689                      Cc1nccnn1       5.99624    2.815730    1.938940   2.2358   57.57 -0.2342 -0.0709  0.1633   628.3686  0.091389 -319.573117 -319.567234 -319.566290 -319.603096  20.750 -1213.025725 -1219.999233 -1226.518424 -1133.596264
3689      gdb_3690                      Cc1ncnnn1       6.30421    2.817370    1.970850   3.0693   53.18 -0.2533 -0.0920  0.1613   607.5680  0.078692 -335.598739 -335.592751 -335.591807 -335.629295  20.236 -1080.499589 -1086.518028 -1092.444223 -1007.809574
3690      gdb_3691                 Cc1[nH]c(nn1)C       7.27251    2.053170    1.633830   5.4880   59.86 -0.2395  0.0246  0.2641   757.1310  0.114286 -320.795216 -320.788281 -320.787337 -320.826056  24.486 -1352.052227 -1360.142700 -1367.847883 -1259.792088
3691      gdb_3692                    Cc1nnc(o1)C       7.10250    2.162530    1.692760   3.5228   55.94 -0.2620 -0.0009  0.2611   725.9997  0.101749 -340.669862 -340.663190 -340.662246 -340.700439  23.230 -1285.662402 -1293.029358 -1300.141545 -1199.974793
3692      gdb_3693             Cc1[nH]c(=O)[nH]n1       7.33338    2.159280    1.685670   3.2974   51.95 -0.2205  0.0218  0.2422   694.1501  0.091830 -356.748545 -356.742198 -356.741254 -356.778620  22.808 -1186.432521 -1193.114237 -1199.633428 -1106.807277
3693      gdb_3694                Cc1n[nH]c(=O)o1       7.25879    2.263050    1.743920   3.0009   48.42 -0.2451  0.0033  0.2484   666.3047  0.079198 -376.622509 -376.616399 -376.615455 -376.652440  21.510 -1119.614735 -1125.556618 -1131.482813 -1046.636694
3694      gdb_3695                 Cc1cc([nH]n1)N       7.43277    1.991470    1.590710   3.1251   60.16 -0.2023  0.0433  0.2457   759.8392  0.115209 -320.782523 -320.775492 -320.774547 -320.813287  25.486 -1344.087255 -1352.117488 -1359.822043 -1251.779426
3695      gdb_3696                 Cc1nc([nH]n1)N       7.23082    2.148070    1.676900   3.2121   55.71 -0.2200  0.0354  0.2555   717.0252  0.104074 -336.853985 -336.847324 -336.846379 -336.884262  24.154 -1240.326132 -1247.699363 -1254.810922 -1154.090080
3696      gdb_3697                 Cc1cc([nH]n1)O       7.55069    2.006270    1.600850   2.6279   55.64 -0.2146  0.0456  0.2602   736.9190  0.102772 -340.660793 -340.654071 -340.653127 -340.691202  24.407 -1279.971523 -1287.307103 -1294.419290 -1194.178492
3697      gdb_3698                 Cc1nc([nH]n1)O       7.34460    2.166550    1.690550   1.6812   51.28 -0.2365  0.0333  0.2697   694.5726  0.091918 -356.733974 -356.727706 -356.726762 -356.763948  22.679 -1177.289088 -1184.020377 -1190.539568 -1097.600465
3698      gdb_3699                 Cc1c(c[nH]n1)N       3.73730    3.289190    1.772950   2.4807   59.57 -0.1916  0.0358  0.2274   688.8918  0.115244 -320.777491 -320.770465 -320.769521 -320.808243  25.509 -1340.929630 -1348.963000 -1356.668183 -1248.614271
3699      gdb_3700                 Cc1c(c[nH]n1)O       3.74973    3.331230    1.783690   0.5157   55.53 -0.2077  0.0293  0.2371   670.0325  0.102681 -340.654465 -340.647629 -340.646685 -340.685112  24.496 -1276.000646 -1283.264690 -1290.376877 -1190.356963
3700      gdb_3701                 Cc1c(n[nH]n1)C       3.59589    3.412480    1.789730   0.6497   58.70 -0.2461  0.0073  0.2534   693.1978  0.114674 -320.779994 -320.773005 -320.772061 -320.811211  24.293 -1342.500285 -1350.556873 -1358.262056 -1250.476717
3701      gdb_3702                 Cc1c(n[nH]n1)N       3.71138    3.474280    1.819170   1.4768   55.55 -0.2120  0.0121  0.2240   663.9821  0.103997 -336.827390 -336.820658 -336.819714 -336.857867  24.145 -1223.637530 -1230.966208 -1238.078395 -1137.526980
3702      gdb_3703                 Cc1c(n[nH]n1)O       3.75840    3.506810    1.834730   0.8337   51.65 -0.2301  0.0046  0.2347   645.0630  0.091585 -356.705991 -356.699516 -356.698572 -356.736444  22.940 -1159.729503 -1166.330898 -1172.850089 -1080.341457
3703      gdb_3704                  CC1=NOC(=N)O1       7.32521    2.281100    1.758520   2.6514   49.80 -0.2531 -0.0087  0.2444   667.7146  0.078292 -376.570141 -376.564178 -376.563234 -376.599917  21.323 -1086.753344 -1092.787471 -1098.713666 -1013.678039
3704      gdb_3705                Cc1[nH]c(=O)on1       7.53520    2.181990    1.710140   5.6376   48.36 -0.2562 -0.0015  0.2546   676.4726  0.078985 -376.604793 -376.598768 -376.597824 -376.634607  21.512 -1108.497786 -1114.493007 -1120.419202 -1035.446326
3705      gdb_3706                   Cc1noc(=O)o1       7.46415    2.286430    1.769610   4.3069   44.83 -0.2863 -0.0180  0.2683   649.0206  0.066413 -396.477101 -396.471352 -396.470408 -396.506743  20.108 -1040.640845 -1045.920706 -1051.253905  -974.219018
3706      gdb_3707                    Cc1cc(on1)N       7.74380    2.018470    1.619530   3.6044   56.97 -0.2139  0.0205  0.2344   738.1728  0.102364 -340.641866 -340.635241 -340.634297 -340.672090  24.350 -1268.094660 -1275.491109 -1282.603296 -1182.185540
3707      gdb_3708                    Cc1nc(on1)N       7.56600    2.168420    1.704870   2.6757   52.25 -0.2410  0.0111  0.2521   696.9610  0.091162 -356.714706 -356.708346 -356.707402 -356.744664  23.105 -1165.198244 -1171.871802 -1178.390993 -1085.499581
3708      gdb_3709                    Cc1c(con1)N       3.75327    3.301390    1.780290   3.8733   55.74 -0.2146  0.0035  0.2181   675.0011  0.102447 -340.629283 -340.622621 -340.621677 -340.659656  24.167 -1260.198714 -1267.571945 -1274.684132 -1174.383094
3709      gdb_3710                    Cc1c(non1)C       3.59299    3.414860    1.789740   4.0696   55.13 -0.2902 -0.0326  0.2576   681.9821  0.101172 -340.615011 -340.608289 -340.607345 -340.645741  23.463 -1251.242906 -1258.578486 -1265.690673 -1165.651306
3710      gdb_3711                    Cc1c(non1)N       3.73315    3.466580    1.821710   4.6461   52.04 -0.2461 -0.0250  0.2211   651.9948  0.090578 -356.663387 -356.656969 -356.656025 -356.693521  23.165 -1132.995110 -1139.632273 -1146.151464 -1053.406888
3711      gdb_3712                   CCc1ccn[nH]1       6.80861    1.871300    1.636720   2.6876   62.61 -0.2313  0.0261  0.2573   780.9249  0.127531 -304.728323 -304.721644 -304.720700 -304.759587  24.075 -1458.680439 -1467.820735 -1476.118914 -1360.308990
3712      gdb_3713                      CCc1ccno1       6.96130    1.946640    1.667850   3.0629   59.36 -0.2518 -0.0069  0.2449   754.7058  0.114351 -324.581906 -324.575436 -324.574491 -324.612826  23.049 -1379.073392 -1387.456284 -1395.160840 -1287.223644
3713      gdb_3714                   CCc1cnn[nH]1       7.11252    1.878220    1.638860   4.8710   58.79 -0.2501  0.0024  0.2525   762.3412  0.115437 -320.764569 -320.758051 -320.757107 -320.795711  23.043 -1332.820958 -1341.173103 -1348.878286 -1240.750328
3714      gdb_3715                      CCc1cnno1       7.28973    1.933870    1.671040   4.0989   55.89 -0.2692 -0.0348  0.2344   738.0723  0.101805 -340.623773 -340.617316 -340.616372 -340.654655  22.606 -1256.741140 -1264.243010 -1271.355197 -1171.244921
3715      gdb_3716                   CCc1c[nH]nc1       6.85545    1.816990    1.593590   2.2314   62.33 -0.2324  0.0266  0.2590   794.2946  0.127511 -304.725676 -304.719005 -304.718061 -304.756886  24.109 -1457.019422 -1466.164738 -1474.462917 -1358.614088
3716      gdb_3717                   CCc1c[nH]nn1       7.05638    1.904540    1.653010   4.0273   58.84 -0.2496  0.0024  0.2519   759.0825  0.115359 -320.764992 -320.758501 -320.757557 -320.796040  23.119 -1333.086395 -1341.455482 -1349.160665 -1240.956778
3717      gdb_3718                      CCc1cnoc1       6.94839    1.822230    1.585210   3.2791   58.51 -0.2544 -0.0084  0.2460   781.6857  0.114370 -324.576188 -324.569714 -324.568770 -324.607192  23.027 -1375.485295 -1383.865678 -1391.570861 -1283.688259
3718      gdb_3719                      CCc1conn1       7.43139    1.925790    1.558880   3.8266   54.89 -0.2681 -0.0355  0.2326   757.6439  0.101698 -340.620294 -340.613864 -340.612920 -340.651413  22.581 -1254.558036 -1262.076849 -1269.189036 -1169.210537
3719      gdb_3720                   CCc1[nH]ncn1       7.27666    1.947580    1.649760   3.0213   58.19 -0.2552  0.0145  0.2698   752.8529  0.116214 -320.793141 -320.786681 -320.785737 -320.824360  22.751 -1350.750146 -1359.138686 -1366.843869 -1258.727833
3720      gdb_3721                      CCc1ncno1       7.18421    2.003230    1.727390   1.9727   54.73 -0.2855 -0.0226  0.2629   724.0900  0.102900 -340.647224 -340.640879 -340.639935 -340.678449  21.870 -1271.456853 -1279.029004 -1286.141191 -1186.175870
3721      gdb_3722                   CCc1cc[nH]n1       6.81263    1.883760    1.632460   1.9280   62.54 -0.2393  0.0281  0.2674   781.2499  0.127347 -304.728720 -304.722039 -304.721095 -304.760046  24.219 -1458.929560 -1468.068601 -1476.366780 -1360.597017
3722      gdb_3723                   CCc1nc[nH]n1       7.06950    1.970160    1.687410   2.3232   58.28 -0.2562  0.0127  0.2689   746.5120  0.116034 -320.792773 -320.786328 -320.785384 -320.823648  22.890 -1350.519222 -1358.917175 -1366.622358 -1258.281047
3723      gdb_3724                   CCc1cn[nH]n1       7.04001    1.883860    1.665550   0.5055   58.34 -0.2583 -0.0005  0.2579   759.1156  0.116027 -320.770681 -320.764186 -320.763242 -320.801981  22.862 -1336.656293 -1345.022871 -1352.728054 -1244.684809
3724      gdb_3725                   CCc1n[nH]nn1       7.26294    1.966760    1.715820   1.9966   54.61 -0.2866 -0.0240  0.2625   727.3957  0.103844 -336.811524 -336.805191 -336.804247 -336.842703  21.873 -1213.681472 -1221.260526 -1228.372713 -1128.011433
3725      gdb_3726                      CCc1ccon1       6.97654    1.885830    1.627300   2.8569   58.67 -0.2611 -0.0058  0.2552   767.4371  0.114278 -324.579943 -324.573481 -324.572537 -324.610824  23.126 -1377.841592 -1386.229504 -1393.934687 -1285.967371
3726      gdb_3727                      CCc1ncon1       7.20798    1.968050    1.689510   1.1660   54.44 -0.2903 -0.0227  0.2676   732.5749  0.102894 -340.645686 -340.639404 -340.638460 -340.676378  21.918 -1270.491744 -1278.103429 -1285.215616 -1184.876299
3727      gdb_3728                      CCc1cnon1       7.10211    1.889730    1.641980   3.7874   54.89 -0.2997 -0.0414  0.2583   749.9674  0.102220 -340.604189 -340.597835 -340.596891 -340.635149  22.183 -1244.452003 -1252.018507 -1259.130694 -1159.004730
3728      gdb_3729                      CCc1nnon1       7.25191    1.971930    1.703320   2.8572   51.43 -0.3167 -0.0687  0.2480   717.4002  0.089852 -356.649302 -356.643036 -356.642092 -356.680079  21.552 -1124.156646 -1130.889190 -1137.408381 -1044.971912
3729      gdb_3730                      CCn1cccn1       6.79423    2.019520    1.737760   2.2096   62.93 -0.2366  0.0261  0.2626   747.6510  0.127378 -304.724717 -304.718192 -304.717248 -304.755771  23.551 -1456.417641 -1465.654574 -1473.952753 -1357.914416
3730      gdb_3731                      CCn1ccnn1       7.03098    2.003820    1.760240   4.5391   58.79 -0.2554  0.0031  0.2585   729.4899  0.115235 -320.761312 -320.754880 -320.753935 -320.792587  22.628 -1330.777162 -1339.183272 -1346.887828 -1238.789990
3731      gdb_3732                      CCn1cncn1       7.15367    2.025480    1.748010   3.2434   58.28 -0.2607  0.0109  0.2717   727.0316  0.116170 -320.786981 -320.780664 -320.779720 -320.817692  22.234 -1346.884690 -1355.362964 -1363.068147 -1254.543603
3732      gdb_3733                      CCn1cnnc1       7.04926    1.946970    1.719100   6.1034   57.79 -0.2475  0.0189  0.2664   739.1833  0.115435 -320.774305 -320.767855 -320.766911 -320.805382  22.638 -1338.930386 -1347.325201 -1355.030384 -1246.818967
3733      gdb_3734                      CCn1cnnn1       7.26260    2.019430    1.774650   5.8370   54.50 -0.2805 -0.0133  0.2672   709.8487  0.103318 -336.802659 -336.796362 -336.795418 -336.833664  21.645 -1208.118605 -1215.720249 -1222.832436 -1122.339380
3734      gdb_3735                      CCn1nccn1       6.89105    2.074770    1.812040   0.6337   59.12 -0.2569  0.0007  0.2576   717.6135  0.115917 -320.768781 -320.762423 -320.761479 -320.799831  22.306 -1335.464026 -1343.916573 -1351.621756 -1243.335665
3735      gdb_3736                      CCn1ncnn1       7.31494    2.075980    1.802290   2.9968   55.02 -0.2884 -0.0220  0.2664   701.3926  0.103868 -336.808333 -336.802123 -336.801179 -336.839142  21.349 -1211.679091 -1219.335328 -1226.447515 -1125.776874
3736      gdb_3737                      CCn1nnnn1       7.43112    2.070420    1.837310   4.9881   51.22 -0.3169 -0.0439  0.2730   683.3730  0.091004 -352.829520 -352.823336 -352.822391 -352.860599  20.751 -1076.369953 -1083.153325 -1089.671889  -997.014537
3737      gdb_3738                    Cc1cnn(c1)C       7.14287    2.009980    1.600290   2.2288   64.09 -0.2255  0.0279  0.2534   780.9089  0.126236 -304.726439 -304.719229 -304.718285 -304.758379  24.805 -1457.498212 -1466.305300 -1474.603479 -1359.550959
3738      gdb_3739                    Cc1cn(nn1)C       7.66490    2.036420    1.642060   4.2223   60.23 -0.2439  0.0060  0.2499   754.2101  0.114118 -320.766684 -320.759646 -320.758702 -320.798504  23.909 -1334.148140 -1342.173980 -1349.879163 -1242.502961
3739      gdb_3740                    Cn1cc(cn1)N       7.33690    2.045130    1.619250   2.5426   60.89 -0.1914  0.0299  0.2212   747.7096  0.115351 -320.769272 -320.762279 -320.761335 -320.800604  24.701 -1335.772133 -1343.826211 -1351.531394 -1243.820729
3740      gdb_3741                    Cn1cc(nn1)N       7.91751    2.078050    1.667270   4.0477   57.06 -0.2081  0.0075  0.2155   719.7891  0.103619 -336.813559 -336.806946 -336.806002 -336.843992  23.605 -1214.958453 -1222.361804 -1229.473991 -1128.820293
3741      gdb_3742                    Cn1cc(cn1)O       7.40863    2.060360    1.628810   0.8201   56.55 -0.2082  0.0243  0.2325   725.2407  0.102836 -340.646339 -340.639599 -340.638655 -340.677607  23.655 -1270.901508 -1278.225793 -1285.337980 -1185.647508
3742      gdb_3743                    Cn1cc(nn1)O       8.03971    2.095990    1.680270   3.0658   52.77 -0.2270 -0.0003  0.2266   696.8324  0.091379 -356.693135 -356.686900 -356.685956 -356.723234  22.267 -1151.662248 -1158.414244 -1164.933435 -1072.052063
3743      gdb_3744                    Cc1ccn(n1)C       6.53296    2.139530    1.644830   1.9656   64.20 -0.2287  0.0301  0.2589   764.3023  0.126086 -304.729640 -304.722440 -304.721496 -304.761946  24.889 -1459.506868 -1468.320232 -1476.618411 -1361.789284
3744      gdb_3745                    Cn1ccc(n1)N       6.69705    2.185460    1.668770   1.7751   60.90 -0.1950  0.0352  0.2302   730.7315  0.115600 -320.777849 -320.771048 -320.770104 -320.808741  24.570 -1341.154278 -1349.328838 -1357.034021 -1248.926770
3745      gdb_3746                    Cn1ccc(n1)O       6.76738    2.205450    1.680980   2.3359   56.45 -0.2132  0.0280  0.2412   708.1475  0.103371 -340.657975 -340.651529 -340.650585 -340.688556  23.232 -1278.203203 -1285.711975 -1292.824162 -1192.518104
3746      gdb_3747                    Cc1ncn(n1)C       7.04007    2.158330    1.686720   2.7034   59.61 -0.2487  0.0160  0.2646   737.7455  0.114983 -320.794248 -320.787391 -320.786447 -320.825326  23.582 -1351.444798 -1359.584217 -1367.289400 -1259.334007
3747      gdb_3748                    Cn1cnc(n1)N       7.26739    2.208460    1.714870   2.2355   56.30 -0.2089  0.0214  0.2303   703.3451  0.104548 -336.845442 -336.838983 -336.838039 -336.875644  23.247 -1234.965322 -1242.465310 -1249.577497 -1148.682207
3748      gdb_3749                    Cn1cnc(n1)O       7.43829    2.218650    1.727540   3.0677   51.91 -0.2323  0.0118  0.2441   682.1995  0.092289 -356.723059 -356.716928 -356.715984 -356.753048  21.817 -1170.439827 -1177.257085 -1183.776276 -1090.760617
3749      gdb_3750                  Cn1cn[nH]c1=O       4.18924    3.434590    1.910160   2.6812   51.23 -0.2228  0.0134  0.2362   622.9785  0.092206 -356.736238 -356.729946 -356.729002 -356.766515  21.971 -1178.709768 -1185.425997 -1191.945188 -1099.211280
3750      gdb_3751                    CN1C=NOC1=N       4.18894    3.443850    1.912640   3.5698   52.72 -0.2243  0.0024  0.2268   625.4992  0.090913 -356.684693 -356.678225 -356.677281 -356.716883  22.060 -1146.364817 -1152.970604 -1159.489795 -1068.066754
3751      gdb_3752                     Cn1cnoc1=O       4.22483    3.478780    1.931270   5.2127   47.81 -0.2562 -0.0109  0.2452   608.0715  0.079273 -376.591176 -376.585148 -376.584204 -376.621335  20.711 -1099.952996 -1105.946334 -1111.872529 -1027.118026
3752      gdb_3753                    Cc1cnn(n1)C       6.96095    2.154390    1.679990   0.3156   60.25 -0.2452  0.0049  0.2501   740.5243  0.114649 -320.773768 -320.766719 -320.765775 -320.805975  23.628 -1338.593414 -1346.612351 -1354.317534 -1247.191080
3753      gdb_3754                    Cn1ncc(n1)N       7.13247    2.204470    1.705700   1.3180   57.15 -0.2105  0.0095  0.2200   706.6413  0.104073 -336.821088 -336.814430 -336.813486 -336.852076  23.372 -1219.682968 -1227.058081 -1234.170268 -1133.893075
3754      gdb_3755                    Cn1ncc(n1)O       7.20853    2.223800    1.717970   1.5836   52.81 -0.2303  0.0013  0.2316   684.4113  0.091782 -356.699504 -356.693200 -356.692256 -356.730145  22.048 -1155.658852 -1162.367551 -1168.886742 -1076.388778
3755      gdb_3756                      Cc1ccnn1C       3.91657    3.291110    1.829340   2.6165   63.26 -0.2280  0.0294  0.2575   692.9022  0.126405 -304.728655 -304.721661 -304.720717 -304.759781  24.677 -1458.888772 -1467.831402 -1476.129581 -1360.430727
3756      gdb_3757                    Cn1c(ccn1)N       4.00095    3.375670    1.859590   3.2814   59.79 -0.2043  0.0395  0.2438   664.5971  0.115625 -320.774349 -320.767547 -320.766603 -320.805010  24.464 -1338.957996 -1347.131929 -1354.837112 -1246.585534
3757      gdb_3758                    Cn1c(ccn1)O       4.05076    3.420090    1.876530   2.7379   55.69 -0.2145  0.0402  0.2546   645.1519  0.103009 -340.652570 -340.645874 -340.644930 -340.683600  23.555 -1274.811516 -1282.163412 -1289.275599 -1189.408169
3758      gdb_3759                      Cc1ncnn1C       3.85029    3.484610    1.872190   3.3698   58.72 -0.2498  0.0128  0.2626   668.8616  0.115018 -320.793580 -320.786635 -320.785691 -320.825637  23.487 -1351.025622 -1359.109820 -1366.815003 -1259.529162
3759      gdb_3760                    Cn1c(ncn1)N       3.96556    3.574330    1.908400   3.6573   55.14 -0.2235  0.0286  0.2521   639.2559  0.104522 -336.843788 -336.837238 -336.836294 -336.874272  23.129 -1233.927423 -1241.370307 -1248.482494 -1147.821265
3760      gdb_3761                    Cn1c(ncn1)O       4.01135    3.627790    1.928170   2.3546   51.14 -0.2387  0.0262  0.2649   619.9750  0.092242 -356.724118 -356.717838 -356.716893 -356.754601  21.869 -1171.104359 -1177.828118 -1184.346681 -1091.735138
3761      gdb_3762                Cn1c(=O)[nH]cn1       4.06675    3.572730    1.925060   2.4733   51.72 -0.2197  0.0147  0.2344   620.2947  0.092139 -356.737615 -356.731384 -356.730440 -356.767779  21.938 -1179.573848 -1186.328355 -1192.847546 -1100.004452
3762      gdb_3763                    CN1N=COC1=N       4.06100    3.607750    1.933910   1.4073   53.03 -0.2128  0.0024  0.2152   621.3360  0.091052 -356.700248 -356.693838 -356.692894 -356.731272  22.052 -1156.125719 -1162.767902 -1169.287093 -1077.095981
3763      gdb_3764                   Cn1c(=O)ocn1       4.12512    3.630540    1.954970   2.5479   47.92 -0.2446 -0.0053  0.2392   602.9633  0.079569 -376.609234 -376.603241 -376.602297 -376.639306  20.600 -1111.284554 -1117.299855 -1123.226050 -1038.394991
3764      gdb_3765                    Cc1nnn(n1)C       7.49234    2.173770    1.721270   2.4901   56.13 -0.2756 -0.0171  0.2585   715.5256  0.102635 -336.816043 -336.809205 -336.808261 -336.847770  22.699 -1216.517185 -1223.779347 -1230.891534 -1131.191022
3765      gdb_3766                    Cn1nc(nn1)N       7.72177    2.230310    1.752390   2.5088   52.99 -0.2308 -0.0127  0.2182   680.5865  0.092268 -352.866322 -352.859988 -352.859044 -352.896443  22.390 -1099.463539 -1106.152785 -1112.671976 -1019.506970
3766      gdb_3767                    Cn1nc(nn1)O       7.89348    2.242160    1.765690   1.5153   48.72 -0.2587 -0.0235  0.2352   659.5525  0.080042 -372.742383 -372.736405 -372.735461 -372.772261  20.874 -1033.961640 -1039.985726 -1045.911921  -960.590150
3767      gdb_3768                      Cc1cnnn1C       3.94842    3.328250    1.847840   4.8814   59.28 -0.2455  0.0071  0.2526   674.6334  0.114432 -320.766344 -320.759525 -320.758581 -320.797188  23.725 -1333.934787 -1342.098051 -1349.803234 -1241.677159
3768      gdb_3769                    Cn1c(cnn1)N       4.04827    3.408860    1.879030   5.3839   55.99 -0.2197  0.0170  0.2368   646.0584  0.103569 -336.811099 -336.804460 -336.803515 -336.841556  23.554 -1213.414781 -1220.801817 -1227.913376 -1127.291681
3769      gdb_3770                    Cn1c(cnn1)O       4.11214    3.443930    1.896700   4.5328   51.95 -0.2333  0.0149  0.2482   626.6552  0.091046 -356.687774 -356.681320 -356.680376 -356.718237  22.537 -1148.298172 -1154.912744 -1161.431935 -1068.916401
3770      gdb_3771                    CN1N=NNC1=N       4.13176    3.545980    1.931400   1.1030   53.19 -0.2165 -0.0138  0.2027   619.9974  0.091175 -352.845678 -352.839014 -352.838070 -352.876901  22.728 -1086.509243 -1092.991411 -1099.510602 -1007.244189
3771      gdb_3772                Cn1c(=O)[nH]nn1       4.12379    3.605260    1.947340   0.4801   48.26 -0.2507 -0.0251  0.2255   602.5709  0.079764 -372.755216 -372.749043 -372.748099 -372.785539  21.082 -1042.014463 -1047.916185 -1053.842380  -968.922214
3772      gdb_3773                    CN1N=NOC1=N       4.11911    3.621110    1.950710   2.0796   49.86 -0.2470 -0.0406  0.2064   605.1010  0.078280 -372.708066 -372.701644 -372.700700 -372.741357  21.418 -1012.427413 -1018.172886 -1024.099081  -941.197612
3773      gdb_3774                   Cn1c(=O)onn1       4.15275    3.660550    1.969970   3.4599   44.89 -0.2838 -0.0538  0.2300   587.6856  0.066640 -392.612820 -392.606835 -392.605891 -392.643045  20.078  -964.930629  -970.061771  -975.394970  -898.514449
3774      gdb_3775                  CN=c1[nH]cno1       7.88899    2.130330    1.695120   3.2942   53.98 -0.2201  0.0006  0.2207   696.2656  0.090384 -356.677429 -356.670767 -356.669823 -356.709383  22.532 -1141.806591 -1148.290642 -1154.809833 -1063.360436
3775      gdb_3776               CN=c1[nH]nn[nH]1       8.10639    2.090560    1.679540   1.2641   53.72 -0.2152 -0.0187  0.1965   696.8808  0.090664 -352.836930 -352.830084 -352.829139 -352.867944  23.081 -1081.019794 -1087.387756 -1093.906319 -1001.623591
3776      gdb_3777                     CN=c1ocno1       8.13715    2.143460    1.714550   1.1809   50.10 -0.2483 -0.0165  0.2319   680.6174  0.078092 -376.547304 -376.541009 -376.540065 -376.578657  20.968 -1072.422921 -1078.248715 -1084.174910 -1000.337197
3777      gdb_3778                     CN=c1onno1       8.46181    2.129710    1.719580   1.6238   47.01 -0.2754 -0.0691  0.2063   666.1611  0.065178 -392.552088 -392.545902 -392.544958 -392.582691  20.498  -926.820753  -931.825765  -937.158964  -860.641771
3778      gdb_3779                   CNc1ccn[nH]1       7.68162    1.978320    1.592620   3.5604   59.61 -0.1980  0.0399  0.2379   751.9625  0.116100 -320.767103 -320.760501 -320.759557 -320.797594  23.989 -1334.411066 -1342.710500 -1350.415683 -1241.931927
3779      gdb_3780                      CNc1ccno1       7.61804    2.089980    1.664170   3.9931   57.30 -0.2065  0.0175  0.2240   718.8532  0.102917 -340.625366 -340.618870 -340.617926 -340.655883  23.074 -1257.740762 -1265.218159 -1272.330346 -1172.015502
3780      gdb_3781                   CNc1cnn[nH]1       7.88933    1.994000    1.611430   5.6746   56.06 -0.2145  0.0150  0.2295   730.9188  0.103946 -336.802871 -336.796432 -336.795488 -336.833246  23.012 -1208.251637 -1215.764175 -1222.876362 -1122.077081
3781      gdb_3782                      CNc1cnno1       8.12202    2.033950    1.647160   5.3308   54.60 -0.2211 -0.0114  0.2097   709.3096  0.089811 -356.669324 -356.662567 -356.661623 -356.700111  23.263 -1136.720631 -1143.145068 -1149.664259 -1057.542173
3782      gdb_3783                   CNc1c[nH]nc1       7.52849    1.960000    1.578380   2.6227   59.58 -0.1876  0.0298  0.2174   756.6665  0.116134 -320.761539 -320.754969 -320.754025 -320.792096  23.952 -1330.919606 -1339.239120 -1346.944303 -1238.481883
3783      gdb_3784                   CNc1c[nH]nn1       7.86683    2.003120    1.624990   4.0423   56.14 -0.2023  0.0070  0.2093   729.4535  0.104030 -336.805704 -336.799304 -336.798360 -336.836067  22.928 -1210.029370 -1217.566380 -1224.678567 -1123.847284
3784      gdb_3785                      CNc1cnoc1       7.69837    1.948750    1.575310   4.0710   55.77 -0.2106 -0.0024  0.2082   745.0420  0.103085 -340.613243 -340.606938 -340.605994 -340.643505  22.754 -1250.133470 -1257.730721 -1264.842908 -1164.248196
3785      gdb_3786                      CNc1conn1       7.90839    2.004820    1.623660   4.3688   52.59 -0.2206 -0.0314  0.1892   717.2421  0.090623 -356.659922 -356.653641 -356.652696 -356.690236  22.158 -1130.820791 -1137.543923 -1144.062486 -1051.345521
3786      gdb_3787                   CNc1[nH]ncn1       7.78489    2.087810    1.674810   4.1120   55.35 -0.2148  0.0364  0.2512   713.2982  0.104710 -336.836792 -336.830311 -336.829366 -336.867258  22.815 -1229.537370 -1237.023552 -1244.135111 -1143.419917
3787      gdb_3788                      CNc1ncno1       7.96841    2.143920    1.711020   3.4272   52.47 -0.2335  0.0076  0.2411   691.0178  0.091696 -356.696744 -356.690383 -356.689439 -356.727281  21.796 -1153.926928 -1160.599858 -1167.119049 -1074.591592
3788      gdb_3789                   CNc1cc[nH]n1       7.52373    2.000360    1.614660   1.4579   59.75 -0.1900  0.0346  0.2246   748.1455  0.116058 -320.770329 -320.763711 -320.762767 -320.800923  24.025 -1336.435410 -1344.724804 -1352.429987 -1244.020905
3789      gdb_3790                   CNc1nc[nH]n1       7.80970    2.099560    1.679290   1.5466   55.52 -0.2031  0.0220  0.2251   712.6786  0.104760 -336.838171 -336.831746 -336.830802 -336.868507  22.784 -1230.402704 -1237.924027 -1245.036214 -1144.203676
3790      gdb_3791                   CNc1cn[nH]n1       7.79974    2.018830    1.633490   1.5447   55.72 -0.2067  0.0068  0.2135   726.3864  0.104677 -336.811744 -336.805321 -336.804376 -336.842191  22.741 -1213.819524 -1221.342102 -1228.453662 -1127.690149
3791      gdb_3792                   CNc1n[nH]nn1       8.07423    2.108860    1.698470   2.2237   52.12 -0.2232 -0.0165  0.2066   693.3593  0.092650 -352.855499 -352.849220 -352.848276 -352.885842  21.728 -1092.672009 -1099.395768 -1105.914959 -1012.854747
3792      gdb_3793                      CNc1ccon1       7.68896    1.987860    1.613880   3.2565   56.00 -0.2186  0.0037  0.2223   735.8439  0.103118 -340.622406 -340.616019 -340.615075 -340.652921  22.767 -1255.883335 -1263.429131 -1270.541318 -1170.156820
3793      gdb_3794                      CNc1ncon1       8.01989    2.084710    1.675730   1.8419   51.81 -0.2306 -0.0091  0.2215   701.4606  0.091707 -356.692640 -356.686363 -356.685419 -356.722954  21.761 -1151.351631 -1158.077272 -1164.596463 -1071.876361
3794      gdb_3795                      CNc1cnon1       7.80865    2.006130    1.627040   4.7042   52.40 -0.2361 -0.0324  0.2037   717.2979  0.091011 -356.645883 -356.639597 -356.638653 -356.676371  21.898 -1122.011192 -1128.731186 -1135.250377 -1042.645109
3795      gdb_3796                      CNc1nnon1       8.25739    2.073630    1.678280   3.9986   48.88 -0.2498 -0.0573  0.1925   688.0612  0.078692 -372.694726 -372.688469 -372.687525 -372.725085  21.330 -1004.056443 -1009.905454 -1015.831649  -930.986785
3796      gdb_3797                   COc1ccn[nH]1       7.63907    2.112790    1.672810   3.1349   55.69 -0.2128  0.0403  0.2531   710.3081  0.103609 -340.638326 -340.631969 -340.631024 -340.668795  22.691 -1265.873278 -1273.437899 -1280.549459 -1180.117898
3797      gdb_3798                      COc1ccno1       7.76491    2.183610    1.722960   2.2807   52.79 -0.2298  0.0072  0.2370   684.8041  0.090582 -360.497612 -360.491441 -360.490497 -360.527954  21.538 -1189.844915 -1196.637700 -1203.156891 -1110.747406
3798      gdb_3799                      COc1cnno1       8.25599    2.127780    1.710150   3.8297   50.08 -0.2453 -0.0254  0.2199   674.1919  0.077415 -376.539208 -376.532781 -376.531837 -376.569756  21.710 -1067.342608 -1073.085571 -1079.011766  -994.751740
3799      gdb_3800                   COc1c[nH]nc1       7.71533    2.033010    1.625670   1.1290   55.57 -0.2091  0.0238  0.2329   724.2358  0.103805 -340.635773 -340.629513 -340.628569 -340.666045  22.560 -1264.271248 -1271.896737 -1279.008924 -1178.392249
3800      gdb_3801                   COc1c[nH]nn1       7.97015    2.134370    1.701570   2.7579   52.26 -0.2247 -0.0013  0.2234   688.7394  0.091730 -356.679691 -356.673566 -356.672621 -356.709894  21.518 -1143.226017 -1150.047039 -1156.565603 -1063.681093
3801      gdb_3802                      COc1cnoc1       7.85439    2.025230    1.626790   3.6759   51.78 -0.2349 -0.0095  0.2254   711.8012  0.090653 -360.485823 -360.479791 -360.478846 -360.515879  21.428 -1182.447212 -1189.327220 -1195.845784 -1103.170235
3802      gdb_3803                      COc1conn1       8.01791    2.127010    1.699130   2.8305   48.91 -0.2435 -0.0413  0.2023   677.4764  0.078157 -376.531779 -376.525710 -376.524765 -376.562150  20.832 -1062.680844 -1068.648455 -1074.574022  -989.978906
3803      gdb_3804                      COc1ncno1       8.07499    2.258810    1.785100   2.2981   48.03 -0.2650 -0.0072  0.2578   654.3669  0.079374 -376.564063 -376.558121 -376.557176 -376.594150  20.191 -1082.939344 -1088.986649 -1094.912216 -1010.059194
3804      gdb_3805                   COc1cc[nH]n1       7.67748    2.127700    1.683650   1.7856   55.60 -0.2154  0.0304  0.2458   708.4057  0.103681 -340.646768 -340.640444 -340.639500 -340.676948  22.759 -1271.170709 -1278.756038 -1285.868225 -1185.233979
3805      gdb_3806                   COc1nc[nH]n1       7.96097    2.204920    1.745700   3.0194   51.28 -0.2347  0.0127  0.2474   676.8123  0.092518 -356.710448 -356.704409 -356.703465 -356.740408  21.229 -1162.526311 -1169.401300 -1175.920491 -1082.828903
3806      gdb_3807                   COc1cn[nH]n1       8.08545    2.121710    1.698700   1.3752   51.63 -0.2332  0.0011  0.2343   689.1870  0.092279 -356.686540 -356.680403 -356.679459 -356.716664  21.434 -1147.523826 -1154.337318 -1160.856509 -1067.929329
3807      gdb_3808                   COc1n[nH]nn1       8.24573    2.212970    1.764170   0.4985   47.94 -0.2578 -0.0273  0.2305   658.1738  0.080364 -372.726782 -372.720870 -372.719926 -372.756807  20.157 -1024.171872 -1030.237374 -1036.163569  -950.892626
3808      gdb_3809                      COc1ccon1       7.82487    2.125150    1.689070   1.6323   51.94 -0.2515 -0.0015  0.2500   694.6579  0.090849 -360.497728 -360.491704 -360.490760 -360.527704  21.390 -1189.917706 -1196.802735 -1203.321926 -1110.590529
3809      gdb_3810                      COc1ncon1       8.14385    2.195160    1.748220   0.3910   47.64 -0.2679 -0.0206  0.2474   664.3404  0.079538 -376.562796 -376.556964 -376.556020 -376.592650  20.078 -1082.144291 -1088.260621 -1094.186816 -1009.117931
3810      gdb_3811                      COc1cnon1       8.14091    2.109210    1.693150   3.2877   48.38 -0.2703 -0.0391  0.2312   679.9443  0.078682 -376.519880 -376.513960 -376.513015 -376.549841  20.515 -1055.214114 -1061.275224 -1067.200791  -982.254898
3811      gdb_3812                      COc1nnon1       8.35327    2.182830    1.749830   3.3183   44.79 -0.2889 -0.0693  0.2195   651.6023  0.066433 -392.563319 -392.557499 -392.556555 -392.593219  19.722  -933.868306  -939.102987  -944.436186  -867.248186
3812      gdb_3813                  c1cn[nH]c1C#N       9.47943    2.000690    1.652020   2.1234   55.88 -0.2709 -0.0473  0.2236   670.2100  0.070106 -318.390876 -318.385536 -318.384592 -318.420044  19.122 -1099.010477 -1104.547617 -1109.880816 -1032.443068
3813      gdb_3814                     c1cnoc1C#N       9.74995    2.032550    1.681920   3.8693   52.49 -0.2920 -0.0764  0.2156   651.5496  0.056645 -338.234966 -338.229774 -338.228830 -338.264057  18.212 -1013.446488 -1018.187946 -1022.928149  -953.568324
3814      gdb_3815                   c1c(onn1)C#N      10.27057    2.028810    1.694150   1.8736   48.91 -0.3112 -0.0993  0.2120   633.6225  0.044061 -354.272548 -354.267390 -354.266446 -354.301614  17.733  -888.425360  -892.298973  -896.446180  -834.908882
3815      gdb_3816                c1c(cn[nH]1)C#N       9.51511    1.947150    1.616380   4.6749   54.69 -0.2677 -0.0244  0.2433   680.2682  0.070251 -318.393987 -318.388668 -318.387723 -318.423148  19.092 -1100.962658 -1106.512975 -1111.845547 -1034.390856
3816      gdb_3817                c1c(nn[nH]1)C#N       9.83870    2.012510    1.670760   6.2918   51.18 -0.2855 -0.0401  0.2453   652.2035  0.057746 -334.424572 -334.419394 -334.418450 -334.453624  18.221  -971.550849  -976.300465  -981.040668  -911.288023
3817      gdb_3818                   c1c(con1)C#N       9.60222    1.945420    1.617680   1.5744   50.85 -0.2906 -0.0569  0.2337   667.9519  0.056798 -338.238743 -338.233551 -338.232607 -338.267872  18.222 -1015.816589 -1020.558047 -1025.298250  -955.962271
3818      gdb_3819                   c1c(nno1)C#N       9.70083    2.011630    1.666130   3.2279   47.90 -0.3035 -0.0791  0.2244   642.0300  0.043828 -354.275774 -354.270546 -354.269602 -354.304892  18.046  -890.449704  -894.279391  -898.426598  -836.965857
3819      gdb_3820                   c1nc(on1)C#N      10.19976    2.099280    1.740960   2.5558   47.78 -0.3231 -0.0970  0.2261   622.6547  0.044962 -354.290746 -354.285702 -354.284758 -354.319736  17.126  -899.844768  -903.789918  -907.937125  -846.280600
3820      gdb_3821                  c1c[nH]nc1C#N       9.40373    2.012410    1.657660   6.3841   54.80 -0.2731 -0.0307  0.2425   669.9655  0.070062 -318.391203 -318.385899 -318.384955 -318.420308  19.142 -1099.215673 -1104.775403 -1110.108602 -1032.608730
3821      gdb_3822                c1[nH]nc(n1)C#N       9.81006    2.079380    1.715710   6.6881   50.41 -0.2906 -0.0461  0.2445   640.6215  0.058403 -334.447259 -334.442126 -334.441182 -334.476257  17.945  -985.787146  -990.565000  -995.305203  -925.490434
3822      gdb_3823                c1c(n[nH]n1)C#N       9.91946    2.016350    1.675720   4.0224   50.77 -0.2935 -0.0524  0.2411   650.1846  0.058518 -334.429558 -334.424427 -334.423483 -334.458584  17.891  -974.679609  -979.458718  -984.198921  -914.400467
3823      gdb_3824                     c1conc1C#N       9.65728    2.009030    1.663060   4.8051   50.77 -0.2995 -0.0655  0.2340   656.2298  0.056641 -338.234590 -338.229406 -338.228462 -338.263666  18.266 -1013.210544 -1017.957022 -1022.697225  -953.322968
3824      gdb_3825                   c1nc(no1)C#N      10.09678    2.072100    1.719260   4.1925   46.41 -0.3241 -0.0819  0.2422   627.7821  0.045022 -354.292460 -354.287433 -354.286489 -354.321434  17.121  -900.920319  -904.876136  -909.023343  -847.346110
3825      gdb_3826                   c1c(non1)C#N       9.95365    2.010970    1.672970   2.2847   47.28 -0.3307 -0.0952  0.2355   640.0362  0.044413 -354.254979 -354.249909 -354.248964 -354.284007  17.407  -877.400654  -881.329488  -885.476067  -823.860331
3826      gdb_3827                   C(#N)c1nnon1      10.19357    2.076780    1.725280   1.3668   43.86 -0.3473 -0.1177  0.2295   614.0591  0.031734 -370.291993 -370.286954 -370.286010 -370.320977  16.954  -752.023101  -755.082207  -758.636418  -704.832542
3827      gdb_3828                   N=C1C=CNN=N1       5.79953    2.915680    1.940240   5.0574   57.66 -0.2265 -0.0571  0.1694   601.2928  0.080801 -335.586914 -335.581394 -335.580450 -335.616406  20.321 -1073.079296 -1079.391409 -1085.317604  -999.721611
3828      gdb_3829                   N=C1C=CON=C1       5.85927    2.764640    1.878360   0.6610   57.12 -0.2434 -0.0580  0.1854   615.8909  0.080190 -339.406341 -339.401034 -339.400090 -339.435435  19.834 -1120.643223 -1127.089623 -1133.015818 -1047.395980
3829      gdb_3830                   N=C1C=CON=N1       5.80569    2.851770    1.912390   1.6423   54.90 -0.2522 -0.0860  0.1662   596.6744  0.066223 -355.442748 -355.436965 -355.436021 -355.472523  20.605  -994.884772 -1000.143297 -1005.476496  -928.442236
3830      gdb_3831                   N=C1C=NNC=N1       5.88367    2.920930    1.951910   4.3351   56.67 -0.2322 -0.0466  0.1856   597.7580  0.081931 -335.619981 -335.614602 -335.613658 -335.649265  19.720 -1093.829136 -1100.229727 -1106.155922 -1020.340929
3831      gdb_3832                   N=C1C=NNN=C1       5.90058    2.851570    1.922490   2.3366   57.98 -0.2273 -0.0463  0.1810   604.1432  0.081580 -335.590859 -335.585462 -335.584518 -335.620063  19.911 -1075.554819 -1081.944115 -1087.870310 -1002.016411
3832      gdb_3833                   N=C1C=NNN=N1       5.91696    3.003500    1.994330   2.7116   53.82 -0.2508 -0.0746  0.1763   576.2853  0.068788 -351.615495 -351.610013 -351.609069 -351.645802  19.272  -942.409959  -947.856737  -953.189936  -875.941068
3833      gdb_3834                   N=C1C=NOC=N1       5.95899    2.917590    1.958620   1.4410   52.35 -0.2708 -0.0679  0.2028   584.5870  0.068464 -355.468067 -355.462839 -355.461895 -355.497280  18.820 -1010.772672 -1016.379465 -1021.712664  -943.977476
3834      gdb_3835                   N=C1C=NON=C1       5.84774    2.846180    1.914410   2.1640   53.88 -0.2716 -0.0818  0.1899   594.9412  0.067389 -355.416555 -355.411270 -355.410326 -355.445700  19.351  -978.448428  -984.019453  -989.352652  -911.610562
3835      gdb_3836                   N=C1C=NON=N1       5.84091    2.977760    1.972270   1.2311   50.46 -0.2756 -0.1010  0.1747   570.2370  0.054258 -371.449232 -371.443711 -371.442767 -371.479141  19.364  -850.349369  -854.883121  -859.623324  -790.368293
3836      gdb_3837                   N=C1N=CNN=N1       5.79353    3.106290    2.084710   4.8366   52.72 -0.2536 -0.0741  0.1795   563.4841  0.069073 -351.639205 -351.633977 -351.633032 -351.668318  19.059  -957.288197  -962.894363  -968.226934  -890.070061
3837      gdb_3838                   N=C1N=CON=N1       3.16722    1.724650    1.146330   1.5602   46.87 -0.2764 -0.0525  0.2239   908.5408  0.049182 -371.608385 -371.599086 -371.598142 -371.646563  25.722  -950.219308  -952.382332  -957.122535  -895.427105
3838      gdb_3839                   N=C1N=NNN=N1       5.73328    3.238810    2.200990   3.0301   49.50 -0.2588 -0.0920  0.1668   534.7751  0.056288 -367.635675 -367.630625 -367.629681 -367.664512  18.324  -806.468919  -811.297601  -816.037804  -745.454964
3839      gdb_3840                   N=C1N=NON=N1       5.66168    3.224840    2.180420   1.3934   46.12 -0.2842 -0.1201  0.1641   528.0038  0.041434 -387.475673 -387.470305 -387.469361 -387.504808  18.939  -718.337163  -722.077744  -726.224951  -664.247769
3840      gdb_3841                   N=C1NN=CC=C1       5.73104    2.835460    1.896940   1.8535   60.81 -0.2129 -0.0553  0.1576   624.6814  0.093522 -319.567241 -319.561845 -319.560901 -319.596299  20.663 -1209.338482 -1216.617587 -1223.136778 -1129.331085
3841      gdb_3842                   N=C1NN=CC=N1       5.89971    2.981180    1.980450   2.6347   56.69 -0.2281 -0.0808  0.1473   592.6860  0.081801 -335.618370 -335.613068 -335.612123 -335.647606  19.553 -1092.818219 -1099.267129 -1105.192696 -1019.299892
3842      gdb_3843                   N=C1NN=CN=C1       5.89668    2.909570    1.948250   2.0006   56.55 -0.2312 -0.0749  0.1563   598.9715  0.081622 -335.613384 -335.608070 -335.607126 -335.642453  19.766 -1089.689459 -1096.130839 -1102.057034 -1016.066338
3843      gdb_3844                   N=C1NN=NC=C1       6.05382    2.819340    1.923530   0.6776   56.73 -0.2393 -0.0749  0.1644   604.4605  0.081083 -335.591582 -335.586275 -335.585331 -335.620621  19.860 -1076.008508 -1082.454280 -1088.380475 -1002.366561
3844      gdb_3845                   N=C1NN=NC=N1       6.21933    2.978220    2.013860   0.1101   52.13 -0.2583 -0.0995  0.1588   571.9005  0.069525 -351.646368 -351.641162 -351.640218 -351.675535  18.700  -961.783044  -967.403015  -972.736214  -894.598793
3845      gdb_3846                   N=C1ON=CC=C1       5.68487    2.917590    1.928070   3.1934   56.93 -0.2433 -0.0784  0.1649   606.5501  0.079767 -339.414779 -339.409375 -339.408431 -339.444001  20.077 -1125.938144 -1132.323675 -1138.249870 -1052.771222
3846      gdb_3847                   N=C1ON=CC=N1       5.85750    3.037690    2.000330   3.4961   52.74 -0.2636 -0.1042  0.1594   578.1077  0.067602 -355.457663 -355.452261 -355.451316 -355.487684  19.151 -1004.244068 -1009.741675 -1015.074246  -937.955900
3847      gdb_3848                   N=C1ON=CN=C1       5.84719    2.992100    1.979270   0.7933   52.49 -0.2665 -0.0999  0.1667   581.3851  0.067923 -355.460155 -355.454836 -355.453892 -355.489435  19.117 -1005.807821 -1011.357510 -1016.690709  -939.054668
3848      gdb_3849                   N=C1ON=NC=C1       6.01629    2.859450    1.938230   2.2291   53.47 -0.2659 -0.1023  0.1636   590.5461  0.066811 -355.446449 -355.440906 -355.439962 -355.475873  19.975  -997.207182 -1002.616310 -1007.949509  -930.544391
3849      gdb_3850                   N=C1ON=NC=N1       6.16459    3.005430    2.034650   1.5114   48.87 -0.2810 -0.1263  0.1547   558.8121  0.054778 -371.491061 -371.485589 -371.484645 -371.520925  18.996  -876.597443  -881.161943  -885.902146  -816.588129
3850      gdb_3851               c1c(c([nH]n1)N)N       3.87834    3.269890    1.796820   2.3237   55.73 -0.1981  0.0405  0.2386   662.9094  0.105077 -336.822591 -336.815977 -336.815033 -336.852707  24.543 -1220.626114 -1228.028838 -1235.141025 -1134.289033
3851      gdb_3852                  c1c(c(on1)N)N       3.87240    3.353320    1.817140   3.6121   52.80 -0.2083  0.0147  0.2230   646.4422  0.091876 -356.679729 -356.673374 -356.672430 -356.709609  23.610 -1143.249862 -1149.926558 -1156.445749 -1063.502253
3852      gdb_3853               c1(c(nn[nH]1)N)N       3.82870    3.465370    1.841660   3.9564   52.40 -0.2116  0.0146  0.2262   638.4912  0.092885 -352.864008 -352.857530 -352.856586 -352.894137  23.565 -1098.011483 -1104.610368 -1111.129559 -1018.059934
3853      gdb_3854                  c1(c(onn1)N)N       3.81922    3.522410    1.852590   4.2276   50.27 -0.2206 -0.0140  0.2066   624.3000  0.078765 -372.729173 -372.722648 -372.721704 -372.759157  23.796 -1025.672246 -1031.353085 -1037.279280  -952.367272
3854      gdb_3855               c1c(c([nH]n1)N)O       3.82106    3.363610    1.802010   1.9155   51.95 -0.1995  0.0317  0.2312   645.2745  0.091965 -356.698196 -356.691421 -356.690477 -356.728943  23.989 -1154.838071 -1161.251213 -1167.770404 -1075.634512
3855      gdb_3856               c1(c(nn[nH]1)O)N       3.76089    3.574580    1.847440   3.3198   48.39 -0.2176  0.0039  0.2215   621.7331  0.080403 -372.742461 -372.736144 -372.735200 -372.772777  22.468 -1034.010585 -1039.821946 -1045.748141  -960.913944
3856      gdb_3857                  c1(c(nno1)O)N       3.77715    3.680100    1.867060   3.8743   46.71 -0.2105 -0.0220  0.1885   604.2693  0.066349 -392.601894 -392.595560 -392.594616 -392.631856  22.620  -958.074466  -962.986607  -968.319806  -891.493251
3857      gdb_3858               c1c(c([nH]n1)O)N       4.00482    3.275010    1.819070   2.2162   51.40 -0.2101  0.0406  0.2508   641.2727  0.092950 -356.702115 -356.695943 -356.694998 -356.731808  23.100 -1157.297278 -1164.088808 -1170.607372 -1077.432325
3858      gdb_3859               c1(c([nH]nn1)O)N       3.91753    3.483560    1.862100   3.1231   48.08 -0.2280  0.0107  0.2388   617.8178  0.080656 -372.741729 -372.735661 -372.734717 -372.771444  22.185 -1033.551249 -1039.518859 -1045.445054  -960.077475
3859      gdb_3860                 c1c([nH]nc1N)N       7.58020    2.037580    1.614340   3.2027   56.52 -0.1886  0.0490  0.2376   725.2955  0.104507 -336.831068 -336.824264 -336.823319 -336.861257  25.332 -1225.945508 -1233.229005 -1240.340564 -1139.654235
3860      gdb_3861                    c1c(noc1N)N       7.87008    2.070290    1.644880   3.8513   53.37 -0.2077  0.0307  0.2384   703.5086  0.091829 -356.691214 -356.684900 -356.683956 -356.720885  24.007 -1150.456803 -1157.159226 -1163.678417 -1070.578045
3861      gdb_3862                 c1c([nH]nc1O)N       7.70912    2.054390    1.626820   3.0198   52.29 -0.2013  0.0428  0.2441   702.2303  0.092232 -356.711832 -356.705370 -356.704426 -356.741748  24.035 -1163.394783 -1170.004336 -1176.523527 -1083.669765
3862      gdb_3863                    c1c(onc1O)N       8.00909    2.086780    1.657810   2.8238   49.28 -0.2172  0.0235  0.2407   680.8995  0.079578 -376.570473 -376.564499 -376.563555 -376.599912  22.588 -1086.961677 -1092.988901 -1098.915096 -1013.674901
3863      gdb_3864                    c1c(nncn1)N       6.09697    2.870680    1.954140   3.7364   55.37 -0.2310 -0.0631  0.1679   599.7868  0.081000 -335.628480 -335.623001 -335.622057 -335.657504  20.488 -1099.162335 -1105.500176 -1111.426371 -1025.510976
3864      gdb_3865                    c1c(ncnn1)N       6.27053    2.810950    1.941750   4.9076   55.05 -0.2299 -0.0501  0.1798   601.2490  0.081051 -335.635079 -335.629490 -335.628546 -335.664218  20.633 -1103.303267 -1109.572081 -1115.498276 -1029.724071
3865      gdb_3866                    c1c(nnnn1)N       6.34914    2.863640    1.974000   6.5881   51.77 -0.2477 -0.0749  0.1728   582.1207  0.067209 -351.628383 -351.622585 -351.621641 -351.657887  20.617  -950.497295  -955.745780  -961.078979  -883.524514
3866      gdb_3867               c1c(c(n[nH]1)N)N       3.89602    3.325610    1.806090   1.8961   56.00 -0.1830  0.0418  0.2248   658.9095  0.104619 -336.825944 -336.819080 -336.818135 -336.856445  25.129 -1222.730152 -1229.975998 -1237.087558 -1136.634662
3867      gdb_3868               c1c(c(n[nH]1)O)N       3.91224    3.375210    1.817880   1.8048   51.93 -0.1892  0.0336  0.2228   640.5656  0.092031 -356.705084 -356.698384 -356.697440 -356.735442  24.253 -1159.160353 -1165.620558 -1172.139749 -1079.712693
3868      gdb_3869                  c1c(c(no1)N)N       3.93505    3.330340    1.815410   3.6668   52.27 -0.2143  0.0126  0.2268   644.4786  0.092086 -356.679047 -356.672722 -356.671777 -356.708964  23.528 -1142.821901 -1149.517422 -1156.035985 -1063.097510
3869      gdb_3870                  c1c(c(no1)O)N       3.95724    3.386050    1.828750   2.7985   48.44 -0.2139  0.0054  0.2193   625.8878  0.079527 -376.556657 -376.550539 -376.549595 -376.586389  22.589 -1078.292013 -1084.228875 -1090.155070 -1005.189097
3870      gdb_3871               c1([nH]nc(n1)N)N       7.35938    2.209970    1.706410   3.1067   52.05 -0.1963  0.0428  0.2391   682.1128  0.093480 -352.905052 -352.898648 -352.897704 -352.934777  23.962 -1123.766963 -1130.412283 -1136.931474 -1043.561900
3871      gdb_3872                  c1(nc(on1)N)N       7.66889    2.237110    1.736200   2.9304   48.65 -0.2210  0.0237  0.2447   661.8571  0.080680 -372.766726 -372.760678 -372.759733 -372.796145  22.794 -1049.237091 -1055.217252 -1061.142819  -975.577575
3872      gdb_3873               c1([nH]nc(n1)O)N       7.40721    2.233290    1.719490   4.2508   47.77 -0.2128  0.0350  0.2478   660.2590  0.081192 -372.782655 -372.776571 -372.775627 -372.812166  22.591 -1059.232682 -1065.190252 -1071.116447  -985.630896
3873      gdb_3874                  c1(nc(no1)O)N       7.72859    2.258690    1.749460   4.3860   44.51 -0.2382  0.0135  0.2517   640.5731  0.068317 -392.642251 -392.636486 -392.635542 -392.671509  21.411  -983.398847  -988.668040  -994.001239  -916.375866
3874      gdb_3875                    c1cnnc(n1)N       6.06225    2.956550    1.988460   2.4080   55.40 -0.2271 -0.0603  0.1667   592.6353  0.081051 -335.635972 -335.630447 -335.629502 -335.665055  20.548 -1103.863632 -1110.172608 -1116.098175 -1030.249296
3875      gdb_3876                    c1nc(nnn1)N       6.36321    2.968910    2.024390   4.4835   50.91 -0.2433 -0.0750  0.1683   571.0596  0.068489 -351.666551 -351.660865 -351.659921 -351.696008  19.998  -974.448058  -979.766825  -985.100024  -907.445785
3876      gdb_3877               c1([nH]c(nn1)N)N       7.61247    2.142910    1.685350   5.0898   52.48 -0.2025  0.0433  0.2458   690.7618  0.093063 -352.890573 -352.884197 -352.883253 -352.920347  23.713 -1114.681260 -1121.344150 -1127.863341 -1034.506945
3877      gdb_3878                  c1(nnc(o1)N)N       7.43042    2.277620    1.751470   3.6660   48.81 -0.2105  0.0315  0.2420   658.8282  0.080574 -372.768039 -372.761951 -372.761007 -372.797595  22.526 -1050.061010 -1056.016071 -1061.942266  -976.487463
3878      gdb_3879           c1([nH]c(=O)[nH]n1)N       7.48635    2.212650    1.713590   3.8827   48.24 -0.2080  0.0401  0.2481   660.9295  0.081015 -372.796889 -372.790688 -372.789744 -372.826706  22.596 -1068.164645 -1074.048797 -1079.974992  -994.754877
3879      gdb_3880              c1(n[nH]c(=O)o1)N       7.39742    2.330400    1.775130   3.6857   44.69 -0.2229  0.0310  0.2539   632.6095  0.068348 -392.672883 -392.666896 -392.665952 -392.702597  21.444 -1002.620703 -1007.750589 -1013.083788  -935.883865
3880      gdb_3881                 c1c(n[nH]c1O)N       7.70286    2.052620    1.624570   2.5045   52.00 -0.1959  0.0546  0.2505   702.6858  0.092045 -356.709466 -356.702945 -356.702001 -356.739359  24.269 -1161.910097 -1168.482626 -1175.001817 -1082.170646
3881      gdb_3882               c1(nc([nH]n1)O)N       7.47368    2.230030    1.720500   1.5351   47.65 -0.2064  0.0446  0.2510   659.8389  0.081297 -372.785072 -372.779053 -372.778109 -372.814504  22.521 -1060.749371 -1066.747730 -1072.673925  -987.098012
3882      gdb_3883               c1(c(n[nH]n1)N)N       3.82442    3.547760    1.852650   0.9445   52.20 -0.1973  0.0168  0.2140   634.2118  0.093198 -352.874613 -352.867984 -352.867039 -352.904819  23.877 -1104.666216 -1111.170347 -1117.688910 -1024.762985
3883      gdb_3884               c1(c(n[nH]n1)O)N       3.83556    3.613860    1.864880   1.1279   48.34 -0.2026  0.0110  0.2137   615.7505  0.080429 -372.752005 -372.745511 -372.744567 -372.782099  23.156 -1039.999531 -1045.699823 -1051.626018  -966.763583
3884      gdb_3885                  NC1=NOC(=N)N1       7.52742    2.236940    1.730440   4.3517   50.01 -0.2179  0.0270  0.2449   661.9396  0.080183 -372.747155 -372.741143 -372.740199 -372.776711  22.460 -1036.956112 -1042.958864 -1048.885059  -963.382565
3885      gdb_3886                  NC1=NOC(=N)O1       7.44018    2.357690    1.793110   3.5288   46.16 -0.2377  0.0204  0.2581   633.2476  0.067612 -392.620909 -392.615170 -392.614225 -392.650293  21.115  -970.006550  -975.292058  -980.624630  -903.062635
3886      gdb_3887              c1([nH]c(=O)on1)N       7.67226    2.242420    1.740710   6.0949   44.85 -0.2424  0.0181  0.2605   642.7924  0.068342 -392.653825 -392.648066 -392.647122 -392.683213  21.136  -990.661636  -995.934594 -1001.267793  -923.720231
3887      gdb_3888                 c1(noc(=O)o1)N       7.58566    2.362140    1.803900   5.1783   41.27 -0.2594  0.0119  0.2712   614.8399  0.055698 -412.528245 -412.522716 -412.521772 -412.557489  19.934  -924.129994  -928.658727  -933.398930  -863.835792
3888      gdb_3889                  c1(c(non1)N)N       3.87306    3.530180    1.857670   4.6754   48.83 -0.2357 -0.0177  0.2180   621.5313  0.080176 -372.711859 -372.705791 -372.704847 -372.741471  22.548 -1014.807555 -1020.775165 -1026.701360  -941.269148
3889      gdb_3890                    c1nc(on1)CN       7.85289    2.025960    1.654810   2.4321   50.98 -0.2523 -0.0243  0.2280   706.6927  0.092010 -356.685238 -356.679015 -356.678070 -356.715969  21.376 -1146.706809 -1153.466336 -1159.984899 -1067.493210
3890      gdb_3891            [NH3+]CC1=N[N-]N=N1       7.75156    2.042510    1.669140   6.2445   50.78 -0.2734 -0.0076  0.2658   699.6296  0.093034 -352.852117 -352.846051 -352.845107 -352.882318  21.317 -1090.549774 -1097.407192 -1103.926383 -1010.643405
3891      gdb_3892                    C(c1nnon1)N       7.44142    1.970060    1.722840   3.5811   48.06 -0.2633 -0.0685  0.1949   692.8011  0.079017 -372.686714 -372.680536 -372.679592 -372.717385  21.101  -999.028841 -1004.927426 -1010.853621  -926.154966
3892      gdb_3893                  c1c[nH]ncc1=O       5.82783    2.785060    1.884480   5.3011   55.50 -0.2280 -0.0402  0.1878   610.7104  0.081491 -339.459612 -339.454352 -339.453408 -339.488597  19.748 -1154.071255 -1160.547148 -1166.473343 -1080.755613
3893      gdb_3894                     c1concc1=O       5.89475    2.782550    1.890270   2.5281   51.32 -0.2544 -0.0708  0.1836   597.6286  0.067759 -359.301320 -359.296137 -359.295193 -359.330338  18.997 -1067.012539 -1072.648197 -1077.981396 -1000.455169
3894      gdb_3895                   O=C1C=CON=N1       3.39649    1.536890    1.061580   3.3067   46.55 -0.2630 -0.0607  0.2023   965.3567  0.049003 -375.430225 -375.421157 -375.420213 -375.469933  24.943  -999.297415 -1001.606020 -1006.346223  -945.825490
3895      gdb_3896                   c1c(=O)ncon1       6.03528    2.924280    1.969830   2.4177   46.66 -0.2701 -0.0861  0.1840   567.5171  0.055941 -375.359188 -375.354066 -375.353122 -375.388412  17.987  -954.721058  -959.505814  -964.246017  -894.670329
3896      gdb_3897                   c1c(=O)cnon1       5.90177    2.860640    1.926730   0.2386   48.24 -0.2681 -0.1008  0.1674   577.0287  0.054950 -375.307060 -375.301908 -375.300964 -375.336105  18.514  -922.010269  -926.776200  -931.516403  -861.847216
3897      gdb_3898                   c1c(=O)nnon1       5.85925    2.968510    1.970290   1.5473   45.28 -0.2714 -0.1200  0.1514   556.6358  0.041330 -391.337881 -391.332272 -391.331328 -391.367925  19.012  -792.746552  -796.336531  -800.483738  -739.587755
3898      gdb_3899                   O=C1N=CON=N1       3.13062    1.685040    1.118530   1.7309   41.79 -0.2961 -0.0570  0.2391   913.3757  0.038631 -391.518453 -391.509552 -391.508608 -391.558096  23.419  -906.057108  -907.581327  -911.728534  -858.921769
3899      gdb_3900                   c1(=O)nnonn1       5.70645    3.261600    2.215080   0.8069   40.62 -0.2886 -0.1401  0.1485   509.6496  0.028773 -407.364323 -407.358989 -407.358045 -407.393485  18.268  -660.734974  -663.608338  -667.162549  -613.400088
3900      gdb_3901                c1cc(=O)[nH]nc1       5.79468    2.863490    1.916460   3.0603   55.05 -0.2416 -0.0658  0.1759   604.5075  0.081654 -339.474134 -339.468985 -339.468041 -339.503018  19.353 -1163.183940 -1169.729487 -1175.655682 -1089.804920
3901      gdb_3902                c1cn[nH]c(=O)n1       5.97775    2.992140    1.994030   3.9663   51.00 -0.2629 -0.0908  0.1721   574.9620  0.069624 -355.520098 -355.515019 -355.514075 -355.549098  18.410 -1043.422593 -1049.122884 -1054.456083  -976.493738
3902      gdb_3903                c1c(=O)[nH]ncn1       5.97394    2.931960    1.966710   1.6216   50.96 -0.2549 -0.0880  0.1669   579.5407  0.069709 -355.517745 -355.512683 -355.511739 -355.546612  18.485 -1041.946064 -1047.657023 -1052.990222  -974.933750
3903      gdb_3904                   O=C1NN=NC=C1       6.11904    2.849950    1.944360   1.0953   51.07 -0.2632 -0.0857  0.1775   584.2627  0.069139 -355.497046 -355.491966 -355.491022 -355.525927  18.610 -1028.957255 -1034.656919 -1039.990118  -961.953727
3904      gdb_3905                c1nc(=O)[nH]nn1       6.30373    2.987850    2.027060   1.7883   46.67 -0.2704 -0.1110  0.1594   554.5055  0.057220 -371.546126 -371.541100 -371.540156 -371.575153  17.665  -911.151226  -915.995595  -920.735798  -850.616687
3905      gdb_3906                   c1cc(=O)onc1       5.76391    2.932340    1.943570   5.0371   51.21 -0.2729 -0.0918  0.1811   588.5266  0.067660 -359.315205 -359.309996 -359.309051 -359.344257  19.039 -1075.725501 -1081.344844 -1086.677416 -1009.189467
3906      gdb_3907                   c1cnoc(=O)n1       5.94607    3.058610    2.019700   4.9976   47.10 -0.2823 -0.1176  0.1647   560.0165  0.055540 -375.359407 -375.354211 -375.353267 -375.388920  18.138  -954.858482  -959.596803  -964.337006  -894.989104
3907      gdb_3908                   c1c(=O)oncn1       5.93180    3.005420    1.994750   2.7399   46.97 -0.2754 -0.1160  0.1594   563.8335  0.055765 -375.357530 -375.352401 -375.351457 -375.386615  18.132  -953.680648  -958.461012  -963.201215  -893.542696
3908      gdb_3909                   O=C1ON=NC=C1       6.10623    2.886810    1.960130   3.9742   47.55 -0.2841 -0.1149  0.1692   571.1238  0.054764 -375.344926 -375.339618 -375.338674 -375.374123  18.839  -945.771525  -950.439564  -955.179767  -885.703853
3909      gdb_3910                   c1nc(=O)onn1       6.30167    3.023500    2.043190   3.1252   43.15 -0.2947 -0.1404  0.1543   541.8821  0.042699 -391.391111 -391.385777 -391.384833 -391.421267  17.906  -826.148856  -829.911400  -834.058607  -773.060340
3910      gdb_3911                  c1cn[nH]c1C=O       8.24130    2.101700    1.674630   1.9498   55.67 -0.2674 -0.0671  0.2003   673.0235  0.080965 -339.469166 -339.463642 -339.462697 -339.498604  19.679 -1160.066476 -1166.376706 -1172.302274 -1087.035096
3911      gdb_3912                     c1cnoc1C=O       8.50411    2.099950    1.684090   4.4753   52.01 -0.2768 -0.0867  0.1900   661.4002  0.067276 -359.310420 -359.304948 -359.304004 -359.339940  18.973 -1072.722870 -1078.177179 -1083.510378 -1006.480510
3912      gdb_3913                   c1c(onn1)C=O       8.98160    2.080120    1.688960   3.4619   47.97 -0.2923 -0.1056  0.1867   645.3087  0.054751 -375.348487 -375.343035 -375.342090 -375.378044  18.459  -948.006084  -952.583762  -957.323338  -888.164316
3913      gdb_3914                c1c(cn[nH]1)C=O       8.33522    1.990870    1.607030   4.6533   54.63 -0.2508 -0.0427  0.2081   693.1340  0.080839 -339.467091 -339.461501 -339.460557 -339.496633  19.854 -1158.764394 -1165.033209 -1170.959404 -1085.798275
3914      gdb_3915                c1c(nn[nH]1)C=O       8.64880    2.047190    1.655360   6.6041   51.08 -0.2591 -0.0554  0.2037   667.2496  0.068221 -355.496901 -355.491416 -355.490472 -355.526410  19.066 -1028.866266 -1034.311790 -1039.644989  -962.256814
3915      gdb_3916                   c1c(con1)C=O       8.46230    1.982120    1.605960   1.0032   50.24 -0.2698 -0.0686  0.2013   681.5836  0.067405 -359.312853 -359.307358 -359.306414 -359.342422  18.999 -1074.249600 -1079.689475 -1085.022674 -1008.037988
3916      gdb_3917                   c1c(nno1)C=O       8.43982    2.048860    1.648640   4.1610   47.99 -0.2758 -0.0741  0.2017   657.5025  0.054080 -375.351387 -375.345698 -375.344753 -375.381075  19.226  -949.825860  -954.254819  -958.994394  -890.066296
3917      gdb_3918                   c1nc(on1)C=O       8.84153    2.161870    1.737120   2.4151   46.88 -0.2942 -0.1053  0.1889   633.3550  0.055700 -375.370023 -375.364682 -375.363738 -375.399489  17.899  -961.520118  -966.167450  -970.907653  -901.621246
3918      gdb_3919                  c1c[nH]nc1C=O       8.34064    2.043990    1.641670   5.3484   54.72 -0.2485 -0.0479  0.2005   685.5186  0.080584 -339.462492 -339.456900 -339.455956 -339.492037  19.915 -1155.878481 -1162.146040 -1168.072235 -1082.914244
3919      gdb_3920                c1c(n[nH]n1)C=O       8.78974    2.041800    1.656910   2.9175   50.39 -0.2632 -0.0653  0.1980   666.0163  0.069124 -355.501990 -355.496567 -355.495623 -355.531479  18.637 -1032.059660 -1037.544088 -1042.877287  -965.437657
3920      gdb_3921                     c1conc1C=O       8.53560    2.037330    1.644750   4.8782   50.12 -0.2710 -0.0770  0.1940   672.7102  0.067056 -359.306313 -359.300767 -359.299823 -359.336004  19.145 -1070.145691 -1075.553564 -1080.886763 -1004.010635
3921      gdb_3922                   c1nc(no1)C=O       8.87817    2.094260    1.694540   3.5241   45.50 -0.2817 -0.0904  0.1913   644.7354  0.055590 -375.368783 -375.363411 -375.362467 -375.398327  17.984  -960.742007  -965.369886  -970.110089  -900.892081
3922      gdb_3923                   c1c(non1)C=O       8.85257    2.029190    1.650800   3.5481   46.38 -0.2876 -0.0995  0.1881   657.1967  0.054908 -375.328197 -375.322761 -375.321817 -375.357852  18.263  -935.273927  -939.861645  -944.601848  -875.493654
3923      gdb_3924                   C(=O)c1nnon1       9.00570    2.092290    1.697830   1.4031   42.80 -0.2995 -0.1159  0.1836   631.3044  0.042335 -391.370332 -391.364933 -391.363989 -391.399878  17.853  -813.109847  -816.831603  -820.978810  -759.638550
3924      gdb_3925                   c1cnn(c1)C=O       8.32494    2.195240    1.737160   4.3084   55.29 -0.2698 -0.0508  0.2191   656.8842  0.080394 -339.467484 -339.462046 -339.461102 -339.496824  19.446 -1159.011006 -1165.375202 -1171.301397 -1085.918130
3925      gdb_3926                   c1cn(nn1)C=O       8.62562    2.206950    1.757320   5.1595   50.77 -0.2803 -0.0740  0.2063   637.6405  0.067870 -355.497878 -355.492468 -355.491524 -355.527272  18.768 -1029.479343 -1034.971929 -1040.305128  -962.797726
3926      gdb_3927                   c1ncn(n1)C=O       8.79957    2.192510    1.755190   2.7241   50.24 -0.2910 -0.0680  0.2230   636.6098  0.068939 -355.525451 -355.520145 -355.519200 -355.554770  18.263 -1046.781648 -1052.339496 -1057.672067  -980.052969
3927      gdb_3928                     c1nncn1C=O       8.67861    2.153060    1.725090   3.4428   49.35 -0.2798 -0.0717  0.2081   642.5149  0.068393 -355.518342 -355.512942 -355.511998 -355.547740  18.643 -1042.320687 -1047.819548 -1053.152747  -975.641581
3928      gdb_3929                     c1nnnn1C=O       8.98308    2.203180    1.769250   4.7635   46.26 -0.3075 -0.0910  0.2166   620.3852  0.055787 -371.535911 -371.530591 -371.529647 -371.565308  17.869  -904.741221  -909.401103  -914.141306  -844.438861
3929      gdb_3930                   c1cnn(n1)C=O       8.56693    2.259180    1.787740   3.2492   51.55 -0.2951 -0.0701  0.2250   630.5913  0.068808 -355.508682 -355.503415 -355.502471 -355.537916  18.265 -1036.258950 -1041.841270 -1047.174469  -969.476932
3930      gdb_3931                   c1nnn(n1)C=O       8.94118    2.262570    1.805650   3.1057   46.89 -0.3037 -0.0944  0.2093   612.5370  0.056315 -371.541704 -371.536471 -371.535526 -371.570981  17.556  -908.376381  -913.090856  -917.830431  -847.998720
3931      gdb_3932                   C(=O)n1nnnn1       9.28041    2.251940    1.812200   2.7020   42.91 -0.3256 -0.1158  0.2099   598.0259  0.043303 -387.558484 -387.553265 -387.552321 -387.587810  17.092  -770.301810  -774.135890  -778.283097  -716.332271
3932      gdb_3933               c1c(c([nH]n1)O)O       3.94308    3.359250    1.820780   2.3214   47.83 -0.2070  0.0348  0.2418   624.3236  0.079639 -376.575382 -376.569108 -376.568164 -376.605221  22.904 -1090.042119 -1095.881090 -1101.807285 -1017.006346
3933      gdb_3934                    c1c(nncn1)O       6.15082    2.908460    1.974710   1.6498   50.52 -0.2466 -0.0757  0.1709   579.1534  0.069053 -355.508183 -355.503143 -355.502198 -355.536937  18.619 -1035.945823 -1041.670588 -1047.003159  -968.862601
3934      gdb_3935                    c1c(ncnn1)O       6.32804    2.841850    1.961130   3.2241   50.29 -0.2453 -0.0655  0.1798   581.2202  0.069261 -355.513035 -355.508016 -355.507072 -355.541787  18.491 -1038.990497 -1044.728439 -1050.061638  -971.906019
3935      gdb_3936                    c1c(nnnn1)O       6.41034    2.893460    1.993600   4.2366   46.93 -0.2669 -0.0921  0.1749   562.4829  0.055581 -371.504707 -371.499605 -371.498661 -371.533604  18.347  -885.160430  -889.957109  -894.697312  -824.544316
3936      gdb_3937               c1([nH]nc(n1)O)O       7.53214    2.251590    1.733420   3.0837   43.47 -0.2260  0.0354  0.2615   638.3797  0.068999 -392.662003 -392.656302 -392.655357 -392.691229  21.127  -995.793405 -1001.102758 -1006.435330  -928.750343
3937      gdb_3938                    c1cnnc(n1)O       6.14313    2.979080    2.006190   3.6923   50.41 -0.2417 -0.0763  0.1654   573.8035  0.069134 -355.510313 -355.505300 -355.504356 -355.539069  18.507 -1037.282417 -1043.024124 -1048.357323  -970.200450
3938      gdb_3939                    c1nc(nnn1)O       6.45743    2.987940    2.042740   3.9988   46.16 -0.2619 -0.0944  0.1675   552.7752  0.056727 -371.537915 -371.532929 -371.531984 -371.566733  17.786  -905.998749  -910.868219  -915.607795  -845.333062
3939      gdb_3940               c1([nH]c(nn1)O)O       7.84763    2.192200    1.713530   3.0015   43.75 -0.2207  0.0547  0.2753   644.8994  0.068384 -392.650949 -392.645218 -392.644274 -392.680190  21.373  -988.856920  -994.147448  -999.480647  -921.823271
3940      gdb_3941                  OC1=NNC(=N)N1       7.36164    2.241510    1.721720   2.0759   49.13 -0.1974  0.0457  0.2431   657.7641  0.080647 -372.765028 -372.759054 -372.758110 -372.794502  22.518 -1048.171581 -1054.198177 -1060.124372  -974.546577
3941      gdb_3942           c1(=O)[nH]c(n[nH]1)O       7.60135    2.235730    1.727600   3.0981   44.00 -0.2178  0.0439  0.2616   638.7664  0.068553 -392.676111 -392.670152 -392.669208 -392.705853  21.422 -1004.646302 -1009.793758 -1015.126957  -937.927035
3942      gdb_3943              c1(=O)[nH]nc(o1)O       7.57669    2.341370    1.788640   3.6831   40.61 -0.2404  0.0261  0.2664   612.4799  0.056089 -412.548009 -412.542359 -412.541415 -412.577533  19.952  -936.532082  -940.984886  -945.725089  -876.413582
3943      gdb_3944               c1(c(n[nH]n1)O)O       3.80283    3.704340    1.876470   1.4129   44.41 -0.2188  0.0032  0.2219   598.3531  0.068039 -392.627857 -392.621697 -392.620753 -392.657653  21.908  -974.366482  -979.387809  -984.721008  -907.681101
3944      gdb_3945                  OC1=NOC(=N)O1       7.61374    2.369680    1.807210   2.6402   42.23 -0.2533  0.0135  0.2668   613.2219  0.055405 -412.494644 -412.489287 -412.488342 -412.523776  19.522  -903.045064  -907.681728  -912.421304  -842.680581
3945      gdb_3946                 c1(noc(=O)o1)O       7.76477    2.374240    1.818260   3.9731   37.46 -0.2814  0.0027  0.2842   594.9344  0.043532 -432.401755 -432.396621 -432.395677 -432.430740  18.291  -857.027319  -860.915365  -865.062572  -803.308156
3946      gdb_3947                   c1cn[nH]c1CO       7.36722    2.017230    1.616370   3.7765   55.48 -0.2310  0.0251  0.2561   723.6032  0.104126 -340.647778 -340.641417 -340.640472 -340.678405  22.653 -1271.804493 -1279.366604 -1286.478164 -1186.148260
3947      gdb_3948                      c1cnoc1CO       7.70050    1.931500    1.581790   2.1679   51.84 -0.2582 -0.0147  0.2435   723.2681  0.090919 -360.499243 -360.493094 -360.492150 -360.529707  21.682 -1190.868382 -1197.674973 -1204.194164 -1111.847429
3948      gdb_3949                 c1c([nH]nn1)CO       7.82435    1.939530    1.579040   5.8627   51.83 -0.2502  0.0003  0.2505   719.9692  0.091607 -356.680129 -356.673745 -356.672801 -356.711319  21.885 -1143.500866 -1150.159364 -1156.678555 -1064.575294
3949      gdb_3950                    c1c(onn1)CO       7.91049    1.945750    1.591970   3.1745   48.47 -0.2746 -0.0415  0.2331   703.8412  0.078260 -376.540686 -376.534540 -376.533596 -376.571056  21.361 -1068.270067 -1074.189359 -1080.115554  -995.567501
3950      gdb_3951                 c1c(cn[nH]1)CO       7.38638    1.862620    1.555690   1.4855   54.98 -0.2386  0.0173  0.2558   748.1278  0.104344 -340.646073 -340.639749 -340.638805 -340.676943  22.578 -1270.734590 -1278.319919 -1285.432106 -1185.230842
3951      gdb_3952                 c1c(nn[nH]1)CO       7.78453    1.974520    1.590650   3.3514   51.43 -0.2479  0.0036  0.2514   715.1474  0.091656 -356.683566 -356.677201 -356.676257 -356.714708  21.929 -1145.657614 -1152.328035 -1158.847226 -1066.701922
3952      gdb_3953                    c1c(con1)CO       7.53429    1.876890    1.542790   2.3071   51.11 -0.2596 -0.0155  0.2442   735.7169  0.091082 -360.495137 -360.489000 -360.488056 -360.525683  21.588 -1188.291830 -1195.105951 -1201.625142 -1109.322333
3953      gdb_3954                    c1c(nno1)CO       7.75725    1.979270    1.592600   4.0075   48.05 -0.2671 -0.0365  0.2306   702.6245  0.078119 -376.538277 -376.532007 -376.531063 -376.569087  21.340 -1066.758397 -1072.599879 -1078.526074  -994.331936
3954      gdb_3955                 c1nc([nH]n1)CO       7.66219    2.095290    1.662470   3.7100   50.79 -0.2544  0.0172  0.2715   692.3367  0.092473 -356.712771 -356.706413 -356.705469 -356.744336  21.546 -1163.984014 -1170.658828 -1177.178019 -1085.293758
3955      gdb_3956                    c1nc(on1)CO       7.99890    2.048250    1.653180   0.7370   47.37 -0.2859 -0.0340  0.2519   683.7226  0.079215 -376.564691 -376.558600 -376.557655 -376.595223  20.626 -1083.333420 -1089.287226 -1095.212793 -1010.732511
3956      gdb_3957                   c1c[nH]nc1CO       7.38588    1.942210    1.597140   1.2726   55.45 -0.2399  0.0250  0.2649   735.4575  0.103848 -340.646592 -340.640167 -340.639223 -340.677445  22.914 -1271.060268 -1278.582218 -1285.694405 -1185.545851
3957      gdb_3958                 c1[nH]nc(n1)CO       7.56096    2.050690    1.670960   4.1230   50.74 -0.2596  0.0001  0.2597   695.0003  0.092814 -356.712228 -356.706155 -356.705211 -356.742719  21.338 -1163.643277 -1170.496930 -1177.016121 -1084.279076
3958      gdb_3959                 c1c(n[nH]n1)CO       7.69349    1.977750    1.607520   1.6896   51.18 -0.2564 -0.0018  0.2546   712.6826  0.092390 -356.688211 -356.681916 -356.680972 -356.719275  21.630 -1148.572393 -1155.286740 -1161.805931 -1069.567755
3959      gdb_3960                      c1conc1CO       7.52407    1.943440    1.603670   2.6536   51.59 -0.2619 -0.0093  0.2526   720.1415  0.090699 -360.496984 -360.490747 -360.489803 -360.527640  21.848 -1189.450840 -1196.202209 -1202.721400 -1110.550368
3960      gdb_3961                    c1nc(no1)CO       7.63854    2.025310    1.681390   2.1685   47.11 -0.2846 -0.0343  0.2503   683.3589  0.079608 -376.563238 -376.557315 -376.556371 -376.593512  20.437 -1082.421650 -1088.480876 -1094.407071 -1009.658843
3961      gdb_3962                    c1c(non1)CO       7.64579    1.976780    1.614720   4.3064   47.81 -0.2888 -0.0440  0.2448   700.1319  0.078554 -376.521083 -376.514924 -376.513980 -376.551913  20.953 -1055.969008 -1061.880142 -1067.806337  -983.555097
3962      gdb_3963                    C(c1nnon1)O       7.66212    2.015900    1.694220   1.9220   44.22 -0.3046 -0.0789  0.2257   670.7022  0.066444 -392.565188 -392.559225 -392.558280 -392.595658  20.149  -935.041121  -940.186067  -945.518639  -868.778680
3963      gdb_3964                 c1c[nH]ccc1=NO       5.14260    1.570180    1.202900   4.0801   72.24 -0.1707  0.0003  0.1711   930.9477  0.109378 -378.713196 -378.706283 -378.705338 -378.744036  26.577 -1409.006826 -1417.111732 -1424.815660 -1314.357134
3964      gdb_3965                    c1coccc1=NO       5.29942    1.564860    1.208120   1.1191   67.42 -0.1980 -0.0184  0.1797   912.1028  0.096960 -398.579695 -398.573169 -398.572225 -398.610316  24.876 -1337.504686 -1344.963885 -1352.075445 -1249.455133
3965      gdb_3966                 c1c[nH]ncc1=NO       5.17360    1.612980    1.229620   2.8286   68.93 -0.1864 -0.0289  0.1575   900.2248  0.097542 -394.740014 -394.733273 -394.732329 -394.770823  25.456 -1277.231191 -1284.554849 -1291.666408 -1188.939420
3966      gdb_3967                    c1concc1=NO       5.24842    1.604850    1.229040   1.7744   64.54 -0.2178 -0.0540  0.1638   886.0599  0.084181 -414.586179 -414.579681 -414.578737 -414.616878  24.302 -1192.969283 -1199.556872 -1206.075436 -1111.346049
3967      gdb_3968                  c1c(=NO)cnon1       5.31904    1.617270    1.240190   3.5253   61.38 -0.2438 -0.0741  0.1697   864.7768  0.071577 -430.598508 -430.592081 -430.591137 -430.629233  23.658 -1052.101670 -1057.844632 -1063.770200  -976.872126
3968      gdb_3969                CC(=NO)C(C)(C)C       2.97037    1.453120    1.254560   0.5546   77.68 -0.2396  0.0190  0.2586  1098.6216  0.185185 -366.238594 -366.228499 -366.227555 -366.272699  37.732 -1886.275111 -1898.603781 -1910.459308 -1747.183976
3969      gdb_3970                CC(=NO)C(C)(C)O       3.05861    1.477920    1.267980   1.3718   70.74 -0.2429  0.0130  0.2558  1052.7565  0.161039 -402.167398 -402.157320 -402.156375 -402.201781  36.845 -1705.265748 -1715.827352 -1726.496260 -1579.463998
3970      gdb_3971                 CC(=NO)CC(=O)C       3.55585    1.247370    1.055490   2.0226   68.73 -0.2360 -0.0263  0.2096  1137.3816  0.138424 -400.986590 -400.976999 -400.976055 -401.021999  33.078 -1592.149720 -1601.239816 -1610.723359 -1480.362757
3971      gdb_3972                CC(=NO)CC(=NO)C       3.51536    0.804120    0.743690   0.2270   79.11 -0.2435 -0.0062  0.2373  1551.2606  0.155061 -456.274359 -456.263447 -456.262503 -456.311750  38.018 -1719.932516 -1729.970777 -1740.639685 -1593.268569
3972      gdb_3973                 CC(=NO)CC(=O)N       3.93365    1.211680    1.063750   3.0330   64.58 -0.2384 -0.0054  0.2330  1107.8761  0.128252 -417.059279 -417.049833 -417.048889 -417.095303  32.585 -1489.158551 -1497.450455 -1506.341002 -1384.134879
3973      gdb_3974                  CC(C)CC(=NO)C       3.89225    1.037710    0.964950   0.6770   78.35 -0.2384  0.0166  0.2550  1314.0318  0.185482 -366.240676 -366.230361 -366.229416 -366.276382  36.801 -1887.581585 -1899.772202 -1911.627102 -1749.495092
3974      gdb_3975                  CC(O)CC(C)=NO       3.90163    1.055200    0.944020   1.5631   71.09 -0.2409  0.0109  0.2518  1268.2619  0.161999 -402.163339 -402.153281 -402.152337 -402.198918  35.582 -1702.718689 -1713.292843 -1723.962378 -1577.667440
3975      gdb_3976                CC1(CC(=NO)C1)C       4.40233    1.160270    1.158960   1.0160   75.80 -0.2397  0.0087  0.2484  1136.4623  0.163096 -365.021781 -365.012945 -365.012001 -365.055973  33.286 -1750.565622 -1761.907220 -1772.576756 -1624.900043
3976      gdb_3977                CC1(O)CC(C1)=NO       4.56613    1.180090    1.174580   1.7196   68.69 -0.2416  0.0078  0.2494  1079.8549  0.139434 -400.948972 -400.940452 -400.939507 -400.981779  32.203 -1568.544087 -1578.306244 -1587.789160 -1455.124345
3977      gdb_3978                   CC#CCC(=NO)C       4.90959    0.839650    0.811950   0.8255   76.77 -0.2431  0.0120  0.2550  1454.7174  0.138461 -363.806149 -363.796006 -363.795062 -363.843823  33.775 -1615.597222 -1624.341559 -1633.825103 -1505.487590
3978      gdb_3979                  CC(=NO)C#CC#C       7.99360    0.796760    0.727790   0.8166   87.22 -0.2314 -0.0561  0.1754  1447.2066  0.091995 -361.371660 -361.362870 -361.361926 -361.405371  30.759 -1343.636704 -1349.675850 -1356.787410 -1257.782177
3979      gdb_3980                  CC(=NO)C#CC#N       7.88278    0.796880    0.726970   5.2265   78.70 -0.2620 -0.0810  0.1810  1416.1770  0.081977 -377.470281 -377.461923 -377.460979 -377.503856  28.312 -1256.918097 -1262.339148 -1268.857711 -1177.355604
3980      gdb_3981                  CC(=NO)C#CC=O       6.49567    0.795470    0.711790   4.1003   76.59 -0.2568 -0.0857  0.1711  1464.6313  0.092065 -398.536399 -398.527448 -398.526503 -398.571419  29.331 -1310.336056 -1316.273546 -1323.384478 -1225.046915
3981      gdb_3982                   CC(=NO)CCC#C       6.28496    0.832330    0.775570   0.7158   74.57 -0.2443  0.0082  0.2525  1428.3168  0.138695 -363.795555 -363.786012 -363.785068 -363.830534  33.577 -1608.949391 -1618.070235 -1627.553778 -1497.148623
3982      gdb_3983                   CC(=NO)CCC#N       6.27445    0.832770    0.775940   4.0175   69.37 -0.2586 -0.0060  0.2526  1396.4665  0.128485 -379.903682 -379.894511 -379.893567 -379.938544  31.433 -1528.195886 -1536.660982 -1545.551529 -1422.699072
3983      gdb_3984                   CC(=NO)CCC=O       6.13298    0.795790    0.740100   2.2509   69.61 -0.2463 -0.0258  0.2205  1466.4190  0.138576 -400.973076 -400.963491 -400.962547 -401.008934  32.368 -1583.669564 -1592.763424 -1602.246968 -1472.164352
3984      gdb_3985                   CC(=NO)CNC=O       5.18166    0.965410    0.821970   3.7818   66.02 -0.2475 -0.0006  0.2469  1317.2049  0.128260 -417.047906 -417.038590 -417.037646 -417.083507  31.524 -1482.021891 -1490.395371 -1499.285918 -1376.732783
3985      gdb_3986                   CC(COC=N)=NO       3.91014    1.055530    1.000180   3.0391   66.70 -0.2593 -0.0074  0.2519  1203.2381  0.128105 -417.012895 -417.003688 -417.002743 -417.048094  31.279 -1460.052173 -1468.494052 -1477.383972 -1354.510807
3986      gdb_3987                   CC(=NO)COC=O       4.09360    1.019530    0.960860   3.6963   62.29 -0.2646 -0.0126  0.2520  1209.8175  0.115763 -436.915926 -436.906860 -436.905916 -436.951160  30.325 -1411.474191 -1419.115996 -1427.413548 -1312.692352
3987      gdb_3988                   CC(=NO)C#CCO       6.73733    0.754260    0.684070   1.2814   74.49 -0.2270 -0.0242  0.2028  1562.3381  0.115331 -399.721231 -399.711530 -399.710586 -399.757788  32.229 -1425.977179 -1433.221143 -1441.518695 -1328.281558
3988      gdb_3989                   CCC#CC(=NO)C       5.45788    0.792100    0.700680   0.8541   81.69 -0.2238 -0.0207  0.2031  1600.6745  0.139078 -363.807196 -363.797334 -363.796389 -363.843771  33.471 -1616.254224 -1625.174891 -1634.657807 -1505.454959
3989      gdb_3990                    CC(=NO)CCCO       5.50295    0.743950    0.709250   1.4599   72.00 -0.2396  0.0169  0.2565  1586.8145  0.162524 -402.159485 -402.149321 -402.148376 -402.195685  34.921 -1700.300269 -1710.807907 -1721.476815 -1575.638703
3990      gdb_3991                    CCCCC(=NO)C       5.29897    0.746750    0.712610   0.7178   79.32 -0.2378  0.0182  0.2560  1654.9943  0.185970 -366.239746 -366.229382 -366.228438 -366.276079  36.184 -1886.998002 -1899.157871 -1911.013399 -1749.304957
3991      gdb_3992                    CCOCC(=NO)C       5.68512    0.819630    0.771560   1.0087   73.21 -0.2454  0.0100  0.2554  1510.7112  0.161994 -402.156301 -402.146194 -402.145250 -402.192448  34.493 -1698.302280 -1708.845686 -1719.515222 -1573.607457
3992      gdb_3993                    CC(=NO)CCOC       5.65081    0.780750    0.740910   1.2366   72.58 -0.2425  0.0125  0.2550  1551.0238  0.162185 -402.152054 -402.141941 -402.140996 -402.188143  34.394 -1695.637250 -1706.176891 -1716.845799 -1570.906031
3993      gdb_3994                  CC1(CCC1=NO)C       3.10827    1.530330    1.339340   0.7395   75.32 -0.2401  0.0102  0.2503  1026.1629  0.163126 -365.021618 -365.012529 -365.011585 -365.056651  33.427 -1750.463338 -1761.646176 -1772.315712 -1625.325494
3994      gdb_3995                CC1(C(=NO)CN1)C       3.23044    1.527780    1.350150   1.1980   71.91 -0.2278  0.0066  0.2344  1003.1681  0.151962 -381.061103 -381.052279 -381.051335 -381.094050  32.717 -1626.636360 -1637.096307 -1647.172847 -1506.566905
3995      gdb_3996                CC1(C(=NO)CO1)C       3.33117    1.516440    1.358690   1.0785   68.31 -0.2459  0.0010  0.2469   986.2809  0.139181 -400.944193 -400.935445 -400.934501 -400.977158  31.893 -1565.545221 -1575.164307 -1584.647850 -1452.224626
3996      gdb_3997                  CC1(O)CCC1=NO       3.21675    1.545420    1.343710   0.9421   68.25 -0.2486  0.0004  0.2490   983.7517  0.139515 -400.947904 -400.939105 -400.938161 -400.981336  32.281 -1567.873907 -1577.460990 -1586.944533 -1454.846359
3997      gdb_3998                  C#CCC(=NO)C#C       3.70487    1.351230    0.996100   0.6382   70.97 -0.2459 -0.0376  0.2084  1091.3741  0.091451 -361.346440 -361.337818 -361.336874 -361.379798  30.819 -1327.810927 -1333.955495 -1341.067054 -1241.734889
3998      gdb_3999                  C#CC(=NO)CC#N       3.70937    1.364910    1.003890   4.0964   65.92 -0.2614 -0.0540  0.2074  1060.7387  0.081305 -377.453740 -377.445525 -377.444580 -377.486899  28.613 -1246.538471 -1252.049255 -1258.567191 -1166.714934
3999      gdb_4000                  C#CC(=NO)CC=O       3.32752    1.320310    1.010600   2.3826   66.14 -0.2489 -0.0553  0.1935  1090.1851  0.091529 -398.527244 -398.518642 -398.517698 -398.561461  29.522 -1304.591211 -1310.747702 -1317.859261 -1218.798181
4000      gdb_4001                  CC#CC(=NO)C#C       3.74173    1.123190    0.868560   0.8254   78.37 -0.2297 -0.0510  0.1787  1266.4262  0.091713 -361.359729 -361.350685 -361.349740 -361.394687  30.820 -1336.149894 -1342.029653 -1349.140585 -1251.077871
4001      gdb_4002                   CC#CC(=NO)CO       3.18402    1.184020    0.872430   1.0207   73.63 -0.2235 -0.0215  0.2020  1277.0373  0.115180 -399.723392 -399.713649 -399.712704 -399.760664  32.410 -1427.333226 -1434.550835 -1442.847759 -1330.086274
4002      gdb_4003                   CCC(=NO)C#CC       3.46543    1.070390    0.865240   0.9090   80.29 -0.2251 -0.0212  0.2039  1350.6201  0.139236 -363.806726 -363.796870 -363.795926 -363.843568  33.440 -1615.959294 -1624.883727 -1634.367271 -1505.327575
4003      gdb_4004                   CCC(=NO)CC#C       3.08765    1.290820    1.045630   0.5502   73.16 -0.2489  0.0052  0.2541  1156.2593  0.139159 -363.793251 -363.783926 -363.782982 -363.827622  33.409 -1607.503610 -1616.761251 -1626.244794 -1495.321317
4004      gdb_4005                   CCC(=NO)CC#N       2.64678    1.551780    1.062270   3.3164   68.44 -0.2646 -0.0094  0.2551  1089.8430  0.128611 -379.901562 -379.892590 -379.891645 -379.935869  31.419 -1526.865566 -1535.455537 -1544.345457 -1421.020486
4005      gdb_4006                   CCC(=NO)CC=O       3.03539    1.276860    1.011920   2.1277   68.88 -0.2455 -0.0377  0.2078  1165.3207  0.139195 -400.972102 -400.962745 -400.961800 -401.007505  32.147 -1583.058370 -1592.295302 -1601.778218 -1471.267642
4006      gdb_4007                   CCCC(=NO)C#C       3.45364    1.138710    0.870050   0.2935   75.98 -0.2393 -0.0296  0.2097  1307.6756  0.139005 -363.794652 -363.785273 -363.784328 -363.829028  33.395 -1608.382751 -1617.606505 -1627.089421 -1496.203594
4007      gdb_4008                   COCC(=NO)C#C       3.52629    1.219880    0.916780   1.2890   69.79 -0.2408 -0.0319  0.2090  1216.8490  0.114999 -399.701038 -399.691869 -399.690925 -399.735353  31.602 -1413.305890 -1420.883689 -1429.181240 -1314.203394
4008      gdb_4009                   C#CC(=NO)CCO       3.51438    1.144550    0.872660   1.1136   68.57 -0.2417 -0.0329  0.2088  1242.0913  0.115546 -399.714593 -399.705417 -399.704473 -399.748783  32.157 -1421.811775 -1429.385181 -1437.682732 -1322.630840
4009      gdb_4010           C[NH2+]CC(C=O)=N[O-]       4.10811    1.120480    0.902300   6.5567   69.47 -0.2347 -0.0764  0.1583  1242.6902  0.129307 -416.991713 -416.983002 -416.982058 -417.025505  29.840 -1446.760278 -1455.513401 -1464.403948 -1340.336006
4010      gdb_4011                    CCC(=NO)CCO       3.26452    1.056080    0.871300   0.9709   71.20 -0.2417  0.0087  0.2504  1339.6576  0.163301 -402.158561 -402.148711 -402.147767 -402.193784  34.693 -1699.720451 -1710.425127 -1721.094662 -1574.445809
4011      gdb_4012                    CCC(=NO)COC       2.71087    1.423590    1.185050   0.7511   70.69 -0.2502  0.0026  0.2528  1111.3942  0.163061 -402.149144 -402.139363 -402.138419 -402.184274  34.114 -1693.811198 -1704.559173 -1715.228708 -1568.478198
4012      gdb_4013                    CCCC(=NO)CC       3.23448    1.058570    0.874310   0.6297   78.63 -0.2383  0.0158  0.2541  1400.8011  0.186636 -366.238100 -366.227998 -366.227054 -366.273475  36.004 -1885.965122 -1898.289399 -1910.144926 -1747.670923
4013      gdb_4014                    CCCC(=NO)CO       3.78980    1.018940    0.866670   1.4900   71.40 -0.2540 -0.0010  0.2530  1361.5638  0.163628 -402.158833 -402.149256 -402.148312 -402.193480  34.273 -1699.891133 -1710.767119 -1721.436655 -1574.255046
4014      gdb_4015            C[NH2+]CC(CO)=N[O-]       3.19106    1.359480    1.193460   8.7692   71.67 -0.1460  0.0102  0.1562  1081.7132  0.153041 -418.138616 -418.129558 -418.128614 -418.172491  32.250 -1538.600612 -1548.913095 -1558.989635 -1418.857462
4015      gdb_4016                  C(CO)C(=NO)CO       3.54326    1.088910    0.921220   2.4532   63.88 -0.2561 -0.0080  0.2480  1243.3929  0.140288 -438.079288 -438.069958 -438.069014 -438.113875  32.969 -1513.642697 -1522.895945 -1532.379488 -1401.083897
4016      gdb_4017               CC(=NO)C(=NO)C#C       2.63457    1.168890    0.813710   0.1976   79.57 -0.2313 -0.0521  0.1792  1326.2080  0.108567 -453.828674 -453.818896 -453.817952 -453.863645  34.926 -1440.946407 -1448.142052 -1456.438976 -1339.505812
4017      gdb_4018        NC(=[NH2+])C(=N[O-])C#N       2.70211    2.011280    1.155310   8.6565   66.06 -0.2025 -0.0620  0.1405   935.7705  0.083084 -410.814514 -410.806401 -410.805457 -410.846854  28.975 -1175.376440 -1180.949975 -1187.468539 -1094.422759
4018      gdb_4019        NC(=[NH2+])C(C=O)=N[O-]       3.20593    1.709850    1.120620   8.9283   66.52 -0.1824 -0.0552  0.1272   971.8243  0.093351 -431.877352 -431.869068 -431.868124 -431.909912  29.730 -1226.736169 -1233.090953 -1240.202513 -1139.287143
4019      gdb_4020                 CC(C#C)C(C)=NO       3.22698    1.399200    1.102490   0.4104   73.29 -0.2469  0.0089  0.2557  1098.4306  0.138312 -363.794421 -363.784845 -363.783901 -363.828868  34.242 -1608.237796 -1617.337932 -1626.821475 -1496.103193
4020      gdb_4021                 CC(C#N)C(C)=NO       3.26732    1.406670    1.103980   3.6702   68.16 -0.2637 -0.0096  0.2542  1073.4763  0.128017 -379.902336 -379.893090 -379.892146 -379.936783  32.140 -1527.351258 -1535.769292 -1544.659839 -1421.594029
4021      gdb_4022                 CC(C)C(=NO)C#C       2.15473    1.858100    1.275210   0.6098   75.65 -0.2379 -0.0287  0.2092  1032.2370  0.138845 -363.794454 -363.785066 -363.784122 -363.828924  33.969 -1608.258504 -1617.476611 -1626.960155 -1496.138333
4022      gdb_4023                 CC(O)C(=NO)C#C       2.36718    1.922920    1.223590   1.0923   68.54 -0.2437 -0.0383  0.2054   986.8855  0.115179 -399.717886 -399.708798 -399.707853 -399.751400  32.789 -1423.878162 -1431.506789 -1439.803713 -1324.273031
4023      gdb_4024                 CC(C=O)C(C)=NO       3.04281    1.412600    1.099580   2.1285   69.05 -0.2434 -0.0371  0.2064  1093.2304  0.138306 -400.974371 -400.964779 -400.963835 -401.009486  33.093 -1584.482188 -1593.571656 -1603.055199 -1472.510737
4024      gdb_4025                CCC(=NO)C(=NO)C       2.48288    1.099550    0.812410   0.0185   81.65 -0.2283 -0.0329  0.1955  1416.6738  0.156231 -456.275959 -456.265455 -456.264511 -456.312007  37.568 -1720.936530 -1731.230815 -1741.899723 -1593.429839
4025      gdb_4026                 CCC(=NO)C(=O)N       2.62891    1.759550    1.140870   3.2707   65.16 -0.2519 -0.0380  0.2139  1032.5375  0.128956 -417.060638 -417.051394 -417.050450 -417.095408  32.426 -1490.011335 -1498.429996 -1507.320544 -1384.200768
4026      gdb_4027                 CC(=NO)C(=O)NC       3.78741    1.320200    0.991050   3.2795   67.10 -0.2470 -0.0365  0.2105  1147.9676  0.128485 -417.057766 -417.048335 -417.047390 -417.092636  32.091 -1488.209130 -1496.510446 -1505.400366 -1382.461313
4027      gdb_4028         NC(=[NH2+])C(CO)=N[O-]       2.35024    2.040330    1.137530   6.1903   67.55 -0.1725 -0.0351  0.1374   992.4534  0.117945 -433.071644 -433.062903 -433.061959 -433.104759  31.735 -1348.313528 -1356.158646 -1364.456197 -1247.841807
4028      gdb_4029                  CC(C)C(=NO)CO       2.26149    1.675950    1.144430   2.1248   70.32 -0.2491  0.0065  0.2556  1109.8886  0.162711 -402.159952 -402.150163 -402.149219 -402.194344  35.258 -1700.593316 -1711.336270 -1722.005805 -1574.797214
4029      gdb_4030                  CCC(=NO)C(C)C       2.56602    1.591610    1.102280   0.5175   77.58 -0.2402  0.0158  0.2560  1158.5713  0.186407 -366.237293 -366.227364 -366.226420 -366.271513  36.564 -1885.458722 -1897.891558 -1909.747085 -1746.439751
4030      gdb_4031                  CCC(=NO)C(C)O       2.63260    1.541820    1.167400   1.4951   70.96 -0.2421  0.0100  0.2521  1101.6544  0.162644 -402.162534 -402.152667 -402.151723 -402.196966  35.506 -1702.213544 -1712.907552 -1723.577088 -1576.442543
4031      gdb_4032                  CC(=NO)C(O)CO       3.60799    1.212410    0.978430   2.3481   63.95 -0.2550 -0.0060  0.2490  1172.7686  0.139445 -438.087775 -438.078301 -438.077357 -438.122432  33.634 -1518.968366 -1528.131252 -1537.614796 -1406.453492
4032      gdb_4033                  CC(CO)C(C)=NO       3.39480    1.188960    0.977810   1.5359   70.68 -0.2433  0.0134  0.2567  1220.9993  0.162312 -402.160020 -402.149955 -402.149011 -402.195041  35.636 -1700.635986 -1711.205748 -1721.875283 -1575.234588
4033      gdb_4034                  CCC(C)C(C)=NO       3.60494    1.146690    0.966000   0.6160   78.27 -0.2384  0.0195  0.2579  1282.6275  0.185737 -366.238059 -366.227792 -366.226848 -366.273282  36.838 -1885.939394 -1898.160132 -1910.015659 -1747.549814
4034      gdb_4035                  CCC(O)C(C)=NO       3.80794    1.073390    1.011410   1.7157   71.44 -0.2452  0.0095  0.2547  1248.7816  0.161820 -402.163413 -402.153172 -402.152228 -402.198982  35.823 -1702.765124 -1713.224444 -1723.893980 -1577.707601
4035      gdb_4036                  COC(C)C(C)=NO       3.65169    1.114960    1.089030   1.0096   71.98 -0.2441  0.0125  0.2567  1205.7672  0.161531 -402.153837 -402.143618 -402.142674 -402.189457  35.347 -1696.756098 -1707.229223 -1717.898759 -1571.730577
4036      gdb_4037                CC(=NO)C1(CC1)C       3.31177    1.480400    1.245180   0.5893   74.93 -0.2350  0.0158  0.2508  1054.4434  0.163085 -365.018423 -365.009236 -365.008291 -365.052231  33.964 -1748.458447 -1759.579789 -1770.248697 -1622.551904
4037      gdb_4038                CC(=NO)C1(C)CN1       3.37028    1.488080    1.253600   1.2266   71.48 -0.2363  0.0028  0.2392  1030.5544  0.151866 -381.059702 -381.050648 -381.049703 -381.093421  33.050 -1625.757220 -1636.072840 -1646.148752 -1506.172202
4038      gdb_4039                CC(=NO)C1(C)CO1       3.44782    1.441730    1.291450   1.4383   67.48 -0.2516  0.0029  0.2545  1013.9501  0.138727 -400.942217 -400.933098 -400.932154 -400.976350  32.456 -1564.305263 -1573.691543 -1583.175087 -1451.717599
4039      gdb_4040                CC(=NO)C1(CC1)O       3.44618    1.509150    1.234970   0.8852   68.02 -0.2370  0.0063  0.2432  1012.1215  0.139406 -400.943819 -400.934945 -400.934000 -400.977403  32.715 -1565.310533 -1574.850552 -1584.333468 -1452.378366
4040      gdb_4041                C1C(=NO)C=CC1=O       6.49460    1.297500    1.088740   2.9305   68.46 -0.2498 -0.0787  0.1711   993.1983  0.095483 -398.594809 -398.587903 -398.586959 -398.626086  25.642 -1346.988857 -1354.209603 -1361.321162 -1259.350950
4041      gdb_4042               C1C(=NO)C=CC1=NO       6.10961    0.848560    0.748530   0.5351   83.30 -0.2196 -0.0621  0.1575  1410.0958  0.112126 -453.881344 -453.873141 -453.872196 -453.914254  30.721 -1473.997306 -1482.181278 -1490.477575 -1371.263415
4042      gdb_4043                 ON=C1COC(=N)C1       6.22933    1.302220    1.091680   2.5911   62.63 -0.2627 -0.0171  0.2456  1008.9265  0.107142 -415.835076 -415.827718 -415.826774 -415.867523  26.637 -1348.811770 -1356.636807 -1364.341363 -1254.914461
4043      gdb_4044                 C1CC(=O)CC1=NO       4.32078    1.415050    1.102490   2.1549   64.68 -0.2459 -0.0282  0.2177  1015.6061  0.117990 -399.793750 -399.786242 -399.785298 -399.826031  27.775 -1471.483505 -1480.103596 -1488.401147 -1371.104655
4044      gdb_4045                C1CC(=NO)CC1=NO       2.89982    1.085540    0.813010   0.2856   75.69 -0.2461 -0.0060  0.2401  1346.8455  0.134974 -455.080627 -455.071960 -455.071015 -455.114246  32.599 -1598.706562 -1608.376476 -1617.858764 -1483.046613
4045      gdb_4046                 C1C(=NO)CNC1=O       6.17811    1.282200    1.075990   3.3688   61.51 -0.2502 -0.0110  0.2392  1012.9119  0.107587 -415.863473 -415.856091 -415.855147 -415.895605  26.957 -1366.631143 -1374.441120 -1382.145676 -1272.536169
4046      gdb_4047                 C1C(=NO)COC1=O       6.30268    1.299680    1.092130   3.7377   57.53 -0.2690 -0.0249  0.2441   988.0664  0.095044 -435.737249 -435.730107 -435.729162 -435.769327  25.653 -1299.695386 -1306.767412 -1313.878344 -1212.304090
4047      gdb_4048                 CC1=CC(=NO)CC1       4.13543    1.390920    1.061170   1.8225   78.45 -0.2109 -0.0193  0.1916  1098.4078  0.141862 -363.852887 -363.844740 -363.843796 -363.885767  29.887 -1644.925737 -1654.922583 -1664.406127 -1531.807827
4048      gdb_4049                 CC1=CC(=NO)CN1       4.54880    1.382900    1.077040   2.8045   75.27 -0.1832 -0.0079  0.1752  1066.8758  0.130650 -379.900911 -379.892938 -379.891994 -379.933077  29.551 -1526.457058 -1535.673910 -1544.564458 -1419.268481
4049      gdb_4050                 C1CC(=NO)C=C1N       4.29190    1.401570    1.071160   3.6331   75.67 -0.1852  0.0046  0.1898  1059.5990  0.131388 -379.908074 -379.900149 -379.899205 -379.940521  29.784 -1530.951905 -1540.198878 -1549.089425 -1423.939658
4050      gdb_4051                 CC1=CCC(=NO)C1       5.92596    1.216110    1.028110   0.9160   74.19 -0.2302  0.0126  0.2428  1125.6263  0.141322 -363.846953 -363.838930 -363.837986 -363.879332  29.983 -1641.202099 -1651.276756 -1660.760299 -1527.769807
4051      gdb_4052                 CC1CC(C=C1)=NO       5.58039    1.243300    1.073490   1.3624   76.60 -0.2181 -0.0255  0.1926  1100.6088  0.142203 -363.845008 -363.837114 -363.836170 -363.877567  29.562 -1639.981594 -1650.137199 -1659.620743 -1526.662254
4052      gdb_4053                 CN1CC(=NO)C=C1       6.40118    1.247170    1.063870   2.6455   75.64 -0.1809 -0.0115  0.1695  1079.8913  0.130557 -379.887533 -379.879621 -379.878677 -379.919671  28.946 -1518.062243 -1527.317373 -1536.207920 -1410.856095
4053      gdb_4054                 ON=C1CC(O)C=C1       5.67004    1.251700    1.084200   0.9572   69.11 -0.2298 -0.0379  0.1919  1043.7428  0.118789 -399.768262 -399.760662 -399.759718 -399.800889  28.250 -1455.489555 -1464.051916 -1472.349467 -1355.327824
4054      gdb_4055                  CC1CC(CO1)=NO       4.23183    1.380070    1.251940   1.0211   67.29 -0.2467  0.0034  0.2501  1010.7891  0.141572 -400.967338 -400.959355 -400.958410 -400.999772  29.674 -1580.068917 -1590.168047 -1599.650963 -1466.415114
4055      gdb_4056                  CC1CCC(C1)=NO       5.30105    1.193610    1.016540   0.9579   75.11 -0.2366  0.0147  0.2513  1165.7622  0.165536 -365.049555 -365.041332 -365.040388 -365.082059  31.286 -1767.994057 -1779.720318 -1790.389854 -1641.269242
4056      gdb_4057                  ON=C1CCC(O)C1       5.46529    1.199350    1.021490   0.9769   67.71 -0.2405  0.0094  0.2498  1108.2604  0.142010 -400.972680 -400.964706 -400.963761 -401.005024  30.081 -1583.421070 -1593.525848 -1603.008764 -1469.710792
4057      gdb_4058                CC12CC(=NO)C1N2       5.29318    1.319750    1.186470   1.2283   70.27 -0.2362  0.0062  0.2423  1020.3552  0.129957 -379.840098 -379.832439 -379.831494 -379.871842  29.032 -1488.296353 -1497.710243 -1506.600163 -1380.842967
4058      gdb_4059                CC12CC(=NO)C1O2       5.56771    1.310610    1.181650   2.0126   66.33 -0.2462  0.0007  0.2469  1009.3815  0.116784 -399.718217 -399.710589 -399.709645 -399.749977  28.580 -1424.085867 -1432.630657 -1440.928209 -1323.380085
4059      gdb_4060                CC12CC1C(C2)=NO       4.98724    1.327900    1.189980   1.4832   73.82 -0.2265  0.0186  0.2451  1038.1594  0.141222 -363.797834 -363.790015 -363.789071 -363.829657  29.969 -1610.379484 -1620.582153 -1630.065697 -1496.598297
4060      gdb_4061                ON=C1CC2(O)CC12       5.25403    1.329580    1.192350   1.9294   66.28 -0.2310  0.0141  0.2451   989.1718  0.117394 -399.718609 -399.711022 -399.710077 -399.750230  28.907 -1424.331851 -1432.902369 -1441.199293 -1323.538845
4061      gdb_4062                 ON=C1CC(C1)C#C       6.99477    1.032600    0.955440   0.3517   72.32 -0.2474  0.0018  0.2491  1169.3727  0.116724 -362.574558 -362.566519 -362.565575 -362.607265  29.716 -1470.614405 -1478.901916 -1487.199468 -1370.758898
4062      gdb_4063                 ON=C1CC(C1)C#N       6.93153    1.039680    0.962410   3.5412   66.86 -0.2618 -0.0144  0.2473  1137.5486  0.106582 -378.681756 -378.674109 -378.673165 -378.714294  27.515 -1389.277943 -1396.922258 -1404.626813 -1295.693761
4063      gdb_4064                 ON=C1CC(C1)C=O       7.48406    0.965750    0.892060   2.0829   67.18 -0.2536 -0.0308  0.2228  1214.0994  0.116728 -399.752057 -399.744036 -399.743092 -399.785367  28.481 -1445.320772 -1453.618951 -1461.916502 -1345.587629
4064      gdb_4065                 C1C(=NO)CN1C=O       8.30810    1.023940    0.926320   3.6192   64.67 -0.2514 -0.0197  0.2317  1156.6126  0.106128 -415.814778 -415.806955 -415.806011 -415.847817  27.158 -1336.074593 -1343.607838 -1351.312394 -1242.548769
4065      gdb_4066                  CCC1CC(C1)=NO       6.87583    0.940570    0.864640   1.0773   76.33 -0.2392  0.0103  0.2496  1342.7661  0.163930 -365.018451 -365.009625 -365.008681 -365.052342  32.320 -1748.476017 -1759.823890 -1770.493426 -1622.621557
4066      gdb_4067                  CCN1CC(=NO)C1       7.43925    0.974850    0.893060   0.8978   73.79 -0.2197  0.0058  0.2255  1289.8062  0.152306 -381.050515 -381.041920 -381.040976 -381.083748  31.231 -1619.992295 -1630.595942 -1640.672481 -1500.102308
4067      gdb_4068                  COC1CC(C1)=NO       7.44678    0.979610    0.898220   1.3596   69.84 -0.2423  0.0063  0.2485  1260.0502  0.140040 -400.933700 -400.925175 -400.924231 -400.967080  30.669 -1558.960769 -1568.719789 -1578.203333 -1445.900590
4068      gdb_4069                  OCC1CC(C1)=NO       6.68866    0.962830    0.890450   1.7717   68.98 -0.2403  0.0083  0.2487  1259.3462  0.140452 -400.938864 -400.930222 -400.929278 -400.973415  31.014 -1562.201226 -1571.886827 -1581.370371 -1449.875860
4069      gdb_4070                  CC(=NO)CC1CC1       5.21008    1.009490    0.909830   0.6798   75.47 -0.2390  0.0163  0.2553  1289.3681  0.163655 -365.015170 -365.005973 -365.005029 -365.050046  32.984 -1746.417160 -1757.532227 -1768.201763 -1621.180797
4070      gdb_4071                  CC(CC1CO1)=NO       4.59144    1.063930    0.991450   1.9976   68.25 -0.2421  0.0128  0.2550  1204.5242  0.139560 -400.936401 -400.927445 -400.926501 -400.971353  31.217 -1560.655671 -1570.144235 -1579.627778 -1448.581936
4071      gdb_4072                  CC(=NO)CN1CC1       4.62979    1.092960    1.011900   0.7910   72.34 -0.2375  0.0128  0.2503  1199.8632  0.151986 -381.049285 -381.040322 -381.039377 -381.083772  31.843 -1619.220459 -1629.593182 -1639.669094 -1500.117368
4072      gdb_4073                C1CC12CC(=NO)C2       6.19719    1.148550    1.064470   0.8563   73.19 -0.2406  0.0061  0.2467  1116.7774  0.141035 -363.794376 -363.786589 -363.785645 -363.826839  29.615 -1608.209558 -1618.432307 -1627.915851 -1494.829977
4073      gdb_4074                ON=C1CC2(CN2)C1       6.34999    1.156590    1.069530   1.4796   69.54 -0.2436  0.0010  0.2446  1089.3415  0.129789 -379.835895 -379.828284 -379.827340 -379.868131  28.714 -1485.658933 -1495.102943 -1503.993491 -1378.514281
4074      gdb_4075                ON=C1CC2(CO2)C1       6.53674    1.156750    1.069420   1.4141   65.76 -0.2493 -0.0037  0.2455  1070.6616  0.116976 -399.718923 -399.711438 -399.710494 -399.750969  27.985 -1424.528889 -1433.163413 -1441.460964 -1324.002574
4075      gdb_4076                 C1CC(=NO)CC=C1       4.08890    1.552690    1.206210   0.6039   73.06 -0.2393  0.0138  0.2531   992.7858  0.143325 -363.843510 -363.836117 -363.835173 -363.875195  28.450 -1639.041585 -1649.511573 -1658.995117 -1525.173802
4076      gdb_4077                 C1C(=NO)COC=N1       4.39905    1.624290    1.254200   1.8260   61.91 -0.2506 -0.0098  0.2408   910.7777  0.108119 -415.820763 -415.813614 -415.812669 -415.852638  25.844 -1339.830234 -1347.786421 -1355.490349 -1245.573990
4077      gdb_4078                 C1CC=CC(=NO)C1       4.36638    1.501330    1.169310   1.2065   76.47 -0.2219 -0.0273  0.1946  1012.9217  0.143901 -363.848987 -363.841710 -363.840766 -363.880387  28.242 -1642.478452 -1653.021231 -1662.504774 -1528.431829
4078      gdb_4079                   C1CNC=CC1=NO       4.60998    1.510820    1.180870   2.8095   74.10 -0.1886 -0.0087  0.1798   981.4502  0.132846 -379.899988 -379.892766 -379.891822 -379.931208  27.957 -1525.877867 -1535.565979 -1544.456526 -1418.095666
4079      gdb_4080                 C1C=CC(=NO)CO1       4.66538    1.529320    1.196010   1.4587   69.55 -0.2317 -0.0362  0.1955   960.7782  0.119670 -399.760755 -399.753691 -399.752747 -399.792021  26.721 -1450.778845 -1459.677550 -1467.975102 -1349.763074
4080      gdb_4081                  C1CCC(=NO)CC1       3.81428    1.500240    1.178870   0.9135   74.91 -0.2368  0.0158  0.2526  1043.6332  0.167456 -365.051483 -365.043844 -365.042900 -365.083301  29.867 -1769.203895 -1781.296621 -1791.966156 -1642.048608
4081      gdb_4082                  C1CC(=NO)COC1       4.05676    1.535730    1.195640   1.2591   68.17 -0.2460  0.0050  0.2509   995.5799  0.143373 -400.964306 -400.956888 -400.955944 -400.995967  28.335 -1578.166310 -1588.619982 -1598.103526 -1464.027443
4082      gdb_4083                    C1COCCC1=NO       4.12204    1.506810    1.197270   0.4903   68.06 -0.2378  0.0080  0.2457   991.7163  0.143570 -400.967871 -400.960513 -400.959569 -400.999460  28.235 -1580.403379 -1590.894702 -1600.378246 -1466.219332
4083      gdb_4084                  C1C(=NO)COCO1       4.35253    1.557780    1.213920   1.5690   60.66 -0.2564 -0.0056  0.2507   946.4867  0.119641 -436.883707 -436.876585 -436.875641 -436.915175  26.554 -1391.256479 -1400.118161 -1408.415713 -1290.111441
4084      gdb_4085                  ON=C1C=CNC1=N       3.64961    1.916810    1.256820   3.5563   69.28 -0.2020 -0.0566  0.1453   886.9405  0.096208 -394.754336 -394.747078 -394.746134 -394.786368  26.477 -1286.218375 -1293.217610 -1300.329170 -1198.694047
4085      gdb_4086                C1C=CC(=NO)C1=O       3.51209    1.883440    1.235300   3.1411   67.21 -0.2432 -0.0707  0.1725   903.6658  0.095481 -398.586535 -398.579664 -398.578720 -398.617757  25.502 -1341.796847 -1349.039556 -1356.151115 -1254.124427
4086      gdb_4087                C1C=CC(=O)C1=NO       3.70872    1.972230    1.297820   3.3316   65.73 -0.2331 -0.0718  0.1613   867.6964  0.095628 -398.583386 -398.576546 -398.575602 -398.614536  25.411 -1339.820821 -1347.082983 -1354.194542 -1252.103221
4087      gdb_4088               C1C=CC(=NO)C1=NO       1.99920    1.804030    0.953860   0.8684   78.25 -0.2201 -0.0501  0.1700  1153.4628  0.112207 -453.872681 -453.864623 -453.863679 -453.905339  30.444 -1468.561195 -1476.836156 -1485.133080 -1365.669172
4088      gdb_4089                C1=CNC(=O)C1=NO       3.68708    1.912640    1.259360   3.4969   63.58 -0.2195 -0.0705  0.1490   869.5655  0.084545 -414.656994 -414.650203 -414.649259 -414.687983  25.155 -1237.406332 -1243.810062 -1250.328625 -1155.965077
4089      gdb_4090                   ON=C1CCOC1=N       3.57913    1.917150    1.285350   2.8110   63.92 -0.2520 -0.0441  0.2079   892.5536  0.108073 -415.827331 -415.820243 -415.819298 -415.858889  26.125 -1343.951713 -1351.946178 -1359.650106 -1249.496548
4090      gdb_4091               C1CC(=NO)C(=O)C1       3.49619    1.856490    1.258570   2.6513   66.32 -0.2314 -0.0658  0.1655   926.3203  0.118965 -399.785217 -399.777905 -399.776961 -399.816992  27.238 -1466.128970 -1474.872053 -1483.169605 -1365.432601
4091      gdb_4092              C1CC(=NO)C(=NO)C1       1.87615    1.758460    0.933610   0.7666   77.86 -0.2279 -0.0417  0.1862  1211.1087  0.135840 -455.076552 -455.068085 -455.067141 -455.109728  32.048 -1596.149463 -1605.944878 -1615.427794 -1480.211527
4092      gdb_4093                 C1CNC(=O)C1=NO       3.56360    1.907810    1.273980   3.7230   63.21 -0.2350 -0.0393  0.1957   897.6932  0.108397 -415.853652 -415.846400 -415.845456 -415.885393  26.545 -1360.468377 -1368.359931 -1376.064486 -1266.128047
4093      gdb_4094                 C1COC(=O)C1=NO       3.63551    1.932280    1.296980   4.0812   58.85 -0.2576 -0.0592  0.1984   872.4080  0.095927 -435.728225 -435.721243 -435.720298 -435.759784  25.207 -1294.032745 -1301.205172 -1308.316104 -1206.315771
4094      gdb_4095               C1C(=NO)C(=O)CN1       3.55420    1.864650    1.267040   1.9870   62.74 -0.2208 -0.0713  0.1495   901.7129  0.107854 -415.818992 -415.811765 -415.810821 -415.850718  26.516 -1338.718915 -1346.626156 -1354.330712 -1244.369172
4095      gdb_4096              C1C(=NO)C(=NO)CN1       1.90067    1.757570    0.936600   0.8947   74.18 -0.2308 -0.0469  0.1839  1186.2867  0.124727 -471.111166 -471.102776 -471.101832 -471.144307  31.337 -1469.265888 -1478.220441 -1487.110361 -1359.683364
4096      gdb_4097               C1C(=NO)C(=O)CO1       3.63253    1.872960    1.267230   1.7934   59.37 -0.2398 -0.0795  0.1603   884.1224  0.094807 -435.696079 -435.688930 -435.687985 -435.727791  25.662 -1273.860840 -1280.928474 -1288.039406 -1186.239876
4097      gdb_4098                  ON=C1COCC1=NO       1.92309    1.767490    0.937820   1.1893   70.87 -0.2395 -0.0542  0.1854  1166.5996  0.111675 -490.988764 -490.980436 -490.979492 -491.021929  30.492 -1404.728470 -1412.833376 -1421.130300 -1301.898570
4098      gdb_4099                   CC1=CCCC1=NO       3.30102    1.871700    1.221220   0.9503   76.18 -0.2132 -0.0190  0.1943   976.3459  0.142093 -363.848521 -363.840458 -363.839514 -363.881886  29.757 -1642.186033 -1652.235590 -1661.719133 -1529.372465
4099      gdb_4100                   CC1=CNCC1=NO       3.03359    1.922010    1.196050   1.9530   73.57 -0.1831 -0.0051  0.1780   973.6951  0.130823 -379.899514 -379.891634 -379.890690 -379.931464  29.391 -1525.580428 -1534.855639 -1543.746186 -1418.256309
4100      gdb_4101                 C1CN=C(C1=NO)N       3.52700    1.926350    1.270620   1.8423   67.98 -0.2203 -0.0323  0.1880   911.4061  0.120069 -395.962326 -395.954718 -395.953774 -395.994280  28.527 -1416.391352 -1424.948065 -1433.245616 -1315.447117
4101      gdb_4102                   CC1C=CCC1=NO       3.18941    1.817620    1.234920   0.5562   72.68 -0.2352  0.0109  0.2461   977.5379  0.141812 -363.840516 -363.832645 -363.831701 -363.872720  29.649 -1637.162823 -1647.332862 -1656.816405 -1523.620717
4102      gdb_4103                   ON=C1CC=CC1O       3.27910    1.821520    1.241480   1.9510   65.75 -0.2487 -0.0081  0.2406   935.3095  0.118408 -399.761374 -399.753759 -399.752815 -399.793593  28.330 -1451.167273 -1459.720221 -1468.017772 -1350.749518
4103      gdb_4104                   CC1CC=CC1=NO       3.21010    1.798120    1.225340   1.1905   75.48 -0.2182 -0.0250  0.1933   984.8898  0.142334 -363.845436 -363.837548 -363.836604 -363.878051  29.448 -1640.250168 -1650.409538 -1659.893082 -1526.965968
4104      gdb_4105                   CC1NC=CC1=NO       3.47594    1.764680    1.264810   2.3655   72.60 -0.1868 -0.0114  0.1754   948.5351  0.131070 -379.895569 -379.887852 -379.886908 -379.927360  29.171 -1523.104905 -1532.482400 -1541.372947 -1415.681012
4105      gdb_4106                   ON=C1C=CCC1O       3.36099    1.808020    1.246840   1.0771   68.56 -0.2288 -0.0349  0.1940   935.1055  0.118930 -399.768959 -399.761388 -399.760444 -399.801327  28.038 -1455.926929 -1464.507487 -1472.805039 -1355.602673
4106      gdb_4107                    CC1CCCC1=NO       2.84762    1.817470    1.172490   0.7843   74.52 -0.2373  0.0142  0.2515  1040.9074  0.165695 -365.049473 -365.041233 -365.040289 -365.082007  31.236 -1767.942602 -1779.658195 -1790.327730 -1641.236612
4107      gdb_4108                    CC1COCC1=NO       2.94040    1.852200    1.195360   1.1276   67.37 -0.2483  0.0035  0.2518   991.4155  0.141808 -400.964629 -400.956594 -400.955650 -400.997039  29.593 -1578.368995 -1588.435495 -1597.919038 -1464.700132
4108      gdb_4109                    CC1OCCC1=NO       3.32305    1.698380    1.244010   1.0914   67.32 -0.2458  0.0030  0.2487   979.0962  0.141746 -400.967590 -400.959559 -400.958615 -401.000150  29.645 -1580.227049 -1590.296059 -1599.779602 -1466.652313
4109      gdb_4110                    ON=C1CCCC1O       2.94275    1.844860    1.193610   1.5792   67.24 -0.2482  0.0017  0.2500   987.7314  0.142191 -400.973483 -400.965489 -400.964545 -401.005869  29.942 -1583.924960 -1594.017187 -1603.500731 -1470.241037
4110      gdb_4111                    ON=C1COCC1O       3.04361    1.872810    1.214580   1.6898   60.22 -0.2601 -0.0096  0.2505   940.2622  0.118218 -436.886204 -436.878394 -436.877450 -436.918538  28.332 -1392.823369 -1401.253325 -1409.550876 -1292.221754
4111      gdb_4112                  CC1C(O)CC1=NO       3.87215    1.366810    1.105250   0.8625   68.35 -0.2452  0.0022  0.2475  1066.4433  0.140230 -400.944070 -400.935451 -400.934507 -400.977141  31.743 -1565.468038 -1575.168072 -1584.651615 -1452.213958
4112      gdb_4113                  CC1CC(=NO)C1C       3.16374    1.504540    1.185610   0.9309   75.38 -0.2388  0.0107  0.2495  1075.2289  0.163753 -365.019468 -365.010568 -365.009624 -365.052940  32.926 -1749.114194 -1760.415631 -1771.085167 -1622.996808
4113      gdb_4114                  CC1CC(=NO)C1O       3.13885    1.569760    1.261880   1.3799   68.17 -0.2471 -0.0017  0.2454  1002.2987  0.140402 -400.944263 -400.935637 -400.934692 -400.977310  31.607 -1565.589147 -1575.284788 -1584.767704 -1452.320007
4114      gdb_4115                  CC1N(C)CC1=NO       3.48133    1.456520    1.090900   0.8087   73.52 -0.2194  0.0069  0.2263  1099.9340  0.151713 -381.054664 -381.045833 -381.044889 -381.087832  32.099 -1622.595829 -1633.051384 -1643.127924 -1502.665054
4115      gdb_4116                  ON=C1CC(O)C1O       4.25110    1.371290    1.132820   2.1986   61.51 -0.2570 -0.0152  0.2418  1011.8116  0.116971 -436.869157 -436.860931 -436.859987 -436.902113  30.097 -1382.126223 -1390.295135 -1398.592687 -1281.914918
4116      gdb_4117                  CC1CC(C)C1=NO       2.60184    1.820960    1.208180   0.7144   75.23 -0.2402  0.0087  0.2489  1051.1976  0.163732 -365.020967 -365.011969 -365.011025 -365.054623  33.001 -1750.054830 -1761.294771 -1771.964307 -1624.052905
4117      gdb_4118                  CC1CC(O)C1=NO       2.80884    1.842730    1.233910   1.0848   67.84 -0.2502 -0.0035  0.2467   991.9667  0.140452 -400.945283 -400.936742 -400.935798 -400.978167  31.538 -1566.229206 -1575.978186 -1585.461729 -1452.857783
4118      gdb_4119                  CC1NC(C)C1=NO       2.65005    1.827540    1.229210   1.0611   72.13 -0.2283  0.0037  0.2320  1025.0429  0.152368 -381.061990 -381.053177 -381.052233 -381.095177  32.324 -1627.192960 -1637.659811 -1647.736350 -1507.274108
4119      gdb_4120                  CC1OC(C)C1=NO       2.73275    1.811420    1.269620   1.0573   68.25 -0.2454 -0.0015  0.2438   994.3105  0.139744 -400.944839 -400.936142 -400.935198 -400.977986  31.401 -1565.950592 -1575.601680 -1585.085224 -1452.744203
4120      gdb_4121                  ON=C1C(O)CC1O       2.85195    1.865060    1.246020   2.1197   60.61 -0.2516 -0.0148  0.2368   942.6517  0.116653 -436.866149 -436.857710 -436.856766 -436.899112  30.436 -1380.238676 -1388.273929 -1396.571480 -1280.031764
4121      gdb_4122                  CC12CC1CC2=NO       3.65889    1.656190    1.292290   1.1696   73.11 -0.2272  0.0191  0.2463   968.3299  0.141188 -363.797894 -363.789997 -363.789053 -363.829814  30.015 -1610.417135 -1620.570858 -1630.054401 -1496.696816
4122      gdb_4123                  CC12CN1CC2=NO       3.81425    1.664190    1.304620   0.9404   69.67 -0.2287  0.0058  0.2345   943.9272  0.129493 -379.835651 -379.827879 -379.826935 -379.867524  29.116 -1485.505821 -1494.848802 -1503.739350 -1378.133383
4123      gdb_4124                  CC12NC1CC2=NO       3.75958    1.655560    1.288650   2.1755   69.60 -0.2271  0.0124  0.2395   951.6997  0.129602 -379.834021 -379.826253 -379.825309 -379.865857  29.298 -1484.482981 -1493.828473 -1502.719020 -1377.087326
4124      gdb_4125                  CC12OC1CC2=NO       3.81967    1.657550    1.289120   1.8075   65.60 -0.2475  0.0022  0.2497   935.9036  0.116809 -399.718672 -399.710992 -399.710048 -399.750492  28.589 -1424.371384 -1432.883544 -1441.181095 -1323.703253
4125      gdb_4126                  ON=C1CC2CC12O       3.83782    1.645420    1.301600   1.1501   65.87 -0.2311  0.0128  0.2439   926.3244  0.117434 -399.717868 -399.710232 -399.709288 -399.749552  28.873 -1423.866867 -1432.406637 -1440.704188 -1323.113394
4126      gdb_4127                  CC(=NO)C1CCC1       4.19289    1.254520    1.057370   0.5905   75.11 -0.2365  0.0181  0.2545  1152.3635  0.164388 -365.018512 -365.009691 -365.008746 -365.052490  31.999 -1748.514295 -1759.865306 -1770.534214 -1622.714429
4127      gdb_4128                  CC(=NO)C1CCO1       4.08101    1.371160    1.130740   1.1905   67.69 -0.2468  0.0082  0.2549  1062.5716  0.140628 -400.939473 -400.930841 -400.929896 -400.973688  30.223 -1562.583379 -1572.275255 -1581.758171 -1450.047170
4128      gdb_4129                  CC(=NO)C1COC1       4.18386    1.289110    1.083740   1.9621   67.36 -0.2435  0.0071  0.2507  1091.0592  0.140538 -400.935220 -400.926487 -400.925543 -400.969886  30.171 -1559.914583 -1569.543081 -1579.026625 -1447.661380
4129      gdb_4130                  CC(=NO)C1CC1O       3.24462    1.532690    1.224540   1.9277   68.61 -0.2297 -0.0006  0.2292  1020.2299  0.139953 -400.944721 -400.935966 -400.935021 -400.978794  31.886 -1565.876546 -1575.491239 -1584.974155 -1453.251231
4130      gdb_4131                  CC1CC1C(C)=NO       3.24448    1.479860    1.104080   0.5330   75.22 -0.2338  0.0151  0.2490  1111.5379  0.163180 -365.015586 -365.006211 -365.005266 -365.050654  33.640 -1746.678204 -1757.681574 -1768.350482 -1621.562322
4131      gdb_4132                  CC1NC1C(C)=NO       4.00606    1.202410    1.141500   1.2258   72.86 -0.2303  0.0098  0.2401  1120.3946  0.152324 -381.060489 -381.051560 -381.050616 -381.094008  32.667 -1626.251069 -1636.645128 -1646.721668 -1506.540550
4132      gdb_4133                  CC1OC1C(C)=NO       4.11550    1.211890    1.147950   1.4850   69.05 -0.2402 -0.0019  0.2383  1097.6393  0.139498 -400.943181 -400.934351 -400.933407 -400.976632  31.904 -1564.910182 -1574.477812 -1583.961355 -1451.894556
4133      gdb_4134                  CN1CC1C(C)=NO       3.38588    1.376880    1.303460   1.0290   72.08 -0.2248 -0.0027  0.2222  1041.1251  0.151588 -381.048755 -381.039631 -381.038686 -381.083215  32.537 -1618.887879 -1629.159574 -1639.235486 -1499.767845
4134      gdb_4135                  CC1C2CC1C2=NO       5.02462    1.324610    1.266930   1.4886   73.30 -0.2339  0.0363  0.2702  1015.9136  0.141967 -363.760384 -363.752821 -363.751877 -363.791998  29.049 -1586.879272 -1597.242583 -1606.726127 -1472.966936
4135      gdb_4136                  CC1C2NC1C2=NO       5.44150    1.302600    1.260870   0.3516   70.30 -0.2309  0.0224  0.2533  1002.9025  0.130468 -379.795581 -379.788129 -379.787185 -379.827100  28.317 -1460.361535 -1469.905320 -1478.795867 -1352.766959
4136      gdb_4137                  CC1C2OC1C2=NO       5.54604    1.305080    1.261090   1.7254   66.31 -0.2460  0.0093  0.2552   989.8258  0.117175 -399.668736 -399.661333 -399.660388 -399.700241  27.902 -1393.036095 -1401.722074 -1410.018998 -1292.170298
4137      gdb_4138                  CN1C2CC1C2=NO       3.38737    1.834850    1.468690   0.1178   69.86 -0.2288  0.0229  0.2517   889.2568  0.129760 -379.788573 -379.781153 -379.780209 -379.820041  28.336 -1455.963952 -1465.527817 -1474.418364 -1348.337373
4138      gdb_4139                  ON=C1C2CC1C2O       3.34527    1.822380    1.455020   1.1243   65.15 -0.2463  0.0225  0.2688   875.4380  0.118630 -399.692030 -399.684932 -399.683988 -399.723226  27.515 -1407.653289 -1416.530659 -1424.828210 -1306.593592
4139      gdb_4140                  ON=C1C2NC1C2O       3.34953    1.833280    1.449920   0.5447   61.90 -0.2502  0.0068  0.2570   860.4683  0.106886 -415.719865 -415.712848 -415.711903 -415.751065  26.838 -1276.515831 -1284.554849 -1292.258777 -1181.836018
4140      gdb_4141                  ON=C1C2OC1C2O       3.49527    1.750050    1.415770   2.1516   58.50 -0.2482  0.0037  0.2519   864.2011  0.093564 -435.592515 -435.585356 -435.584412 -435.623896  26.671 -1208.873498 -1215.934857 -1223.046416 -1121.044828
4141      gdb_4142                  ON=C1CC2CC2C1       4.63010    1.514940    1.321550   0.8502   70.70 -0.2398  0.0106  0.2505   948.1058  0.143335 -363.826812 -363.819738 -363.818794 -363.858035  27.855 -1628.563440 -1639.233603 -1648.717147 -1514.405748
4142      gdb_4143                  ON=C1CC2NC2C1       4.83160    1.518620    1.309640   2.1155   67.42 -0.2361  0.0133  0.2494   931.8433  0.131848 -379.868504 -379.861543 -379.860599 -379.899694  27.099 -1506.121374 -1515.973265 -1524.863813 -1398.320348
4143      gdb_4144                  ON=C1CC2OC2C1       4.91200    1.530180    1.314440   1.7673   63.46 -0.2463  0.0064  0.2526   911.2735  0.119038 -399.752684 -399.745817 -399.744872 -399.783859  26.308 -1445.714220 -1454.736544 -1463.033468 -1344.641345
4144      gdb_4145                  ON=C1CC2CC1C2       4.79533    1.560240    1.446070   1.1525   71.79 -0.2350  0.0233  0.2583   905.4825  0.144190 -363.813558 -363.806932 -363.805988 -363.844152  26.774 -1620.246436 -1631.197723 -1640.681266 -1505.694040
4145      gdb_4146                  ON=C1CC2CC1O2       5.03707    1.564380    1.452930   1.6867   64.31 -0.2465  0.0091  0.2555   870.8229  0.119793 -399.729389 -399.722913 -399.721969 -399.759952  25.514 -1431.096398 -1440.364078 -1448.661630 -1329.639488
4146      gdb_4147                  ON=C1CN2CC1C2       4.99749    1.582460    1.463140   0.9295   68.00 -0.2297  0.0153  0.2450   878.3961  0.132615 -379.838071 -379.831577 -379.830633 -379.868585  25.887 -1487.024393 -1497.169331 -1506.059878 -1378.799170
4147      gdb_4148                   ON=C1CCC1C#C       3.32006    1.530240    1.115680   0.9885   71.35 -0.2476  0.0006  0.2482  1034.6524  0.116847 -362.572085 -362.564007 -362.563063 -362.604856  29.646 -1469.062575 -1477.325613 -1485.623165 -1369.247228
4148      gdb_4149                   ON=C1CCC1C#N       3.33800    1.542280    1.126230   4.1953   66.16 -0.2657 -0.0185  0.2472  1006.2356  0.106697 -378.679221 -378.671532 -378.670588 -378.711840  27.453 -1387.687208 -1395.305167 -1403.009723 -1294.153854
4149      gdb_4150                   ON=C1CNC1C#C       3.44644    1.519920    1.118800   1.3861   67.88 -0.2405 -0.0045  0.2360  1015.9481  0.105550 -378.605528 -378.597633 -378.596689 -378.637936  28.837 -1341.444187 -1348.932879 -1356.637435 -1247.778429
4150      gdb_4151                   ON=C1CNC1C#N       3.46957    1.530590    1.128510   4.7936   62.66 -0.2602 -0.0234  0.2369   988.0729  0.095305 -394.711391 -394.703873 -394.702929 -394.743598  26.746 -1259.270001 -1266.106084 -1273.217644 -1171.855487
4151      gdb_4152                   ON=C1COC1C#C       3.60023    1.500570    1.143130   1.3740   64.16 -0.2600 -0.0117  0.2482   991.4555  0.092950 -398.484737 -398.476969 -398.476025 -398.517148  27.831 -1277.917686 -1284.597519 -1291.709079 -1190.991374
4152      gdb_4153                   ON=C1COC1C#N       3.62759    1.509830    1.152500   4.1798   59.01 -0.2793 -0.0323  0.2470   964.5825  0.082664 -414.588373 -414.580987 -414.580042 -414.620556  25.753 -1194.346037 -1200.376399 -1206.894335 -1113.654027
4153      gdb_4154                   ON=C1CCC1C=O       3.76675    1.404660    1.151120   2.1314   66.29 -0.2458 -0.0312  0.2147  1018.1858  0.116890 -399.753014 -399.744986 -399.744042 -399.786311  28.329 -1445.921298 -1454.215084 -1462.512636 -1346.179997
4154      gdb_4155                   ON=C1CNC1C=O       3.27407    1.511200    1.087580   3.1199   62.86 -0.2405 -0.0352  0.2053  1024.6843  0.105566 -415.786491 -415.778585 -415.777641 -415.819533  27.714 -1318.324245 -1325.805408 -1333.509963 -1224.800304
4155      gdb_4156                   ON=C1COC1C=O       3.30096    1.536640    1.109910   2.7510   59.26 -0.2516 -0.0481  0.2035   996.7966  0.092782 -435.664361 -435.656568 -435.655624 -435.697324  26.800 -1253.957510 -1260.621028 -1267.732587 -1167.121559
4156      gdb_4157                    CCC1CCC1=NO       2.67711    1.638850    1.077570   0.7493   75.64 -0.2408  0.0085  0.2493  1123.4515  0.164280 -365.018586 -365.009783 -365.008839 -365.052241  32.218 -1748.560731 -1759.923037 -1770.592572 -1622.558179
4157      gdb_4158                    CCC1NCC1=NO       4.16994    1.219370    0.992170   1.0612   72.70 -0.2292  0.0041  0.2333  1187.1414  0.152975 -381.056525 -381.047845 -381.046901 -381.089938  31.478 -1623.763624 -1634.313933 -1644.390472 -1503.986588
4158      gdb_4159                    CCC1OCC1=NO       4.42626    1.212160    1.006650   1.0274   69.01 -0.2465 -0.0016  0.2450  1162.8623  0.140324 -400.937232 -400.928673 -400.927728 -400.970589  30.550 -1561.177131 -1570.914816 -1580.397732 -1448.102519
4159      gdb_4160                    COC1CCC1=NO       2.90128    1.658380    1.112450   0.7256   69.13 -0.2451 -0.0014  0.2436  1060.4499  0.140379 -400.931510 -400.922959 -400.922015 -400.964951  30.550 -1557.586525 -1567.329229 -1576.812773 -1444.564624
4160      gdb_4161                    OCC1CCC1=NO       2.61063    1.807070    1.130070   2.0261   68.39 -0.2484 -0.0033  0.2451  1036.2520  0.141510 -400.942720 -400.934458 -400.933514 -400.975663  30.357 -1564.620900 -1574.544955 -1584.028499 -1451.286500
4161      gdb_4162                    OCC1NCC1=NO       4.43421    1.224560    1.015990   2.1934   65.22 -0.2403 -0.0040  0.2363  1112.8552  0.130248 -416.978754 -416.970551 -416.969607 -417.011832  29.605 -1438.628388 -1447.700286 -1456.590834 -1331.756076
4162      gdb_4163                    OCC1OCC1=NO       4.66134    1.216780    1.021530   2.1034   61.60 -0.2513 -0.0099  0.2414  1095.7539  0.117389 -436.858212 -436.850107 -436.849163 -436.891167  28.842 -1375.258137 -1383.502978 -1391.800529 -1275.046205
4163      gdb_4164                 C#CC(=NO)C1CC1       3.18147    1.578700    1.144900   0.4096   73.05 -0.2331 -0.0335  0.1996  1029.0079  0.116749 -362.571238 -362.562982 -362.562038 -362.604466  30.177 -1468.531075 -1476.682417 -1484.979968 -1369.002500
4164      gdb_4165                 ON=C(C#C)C1CN1       2.56764    1.967490    1.209550   1.1990   70.37 -0.2378 -0.0393  0.1985   959.2746  0.105954 -378.611657 -378.603732 -378.602788 -378.644107  28.997 -1345.290190 -1352.760057 -1360.464612 -1251.650787
4165      gdb_4166                  CCC(=NO)C1CC1       2.42511    1.689610    1.095900   0.8239   75.58 -0.2298  0.0184  0.2482  1127.4889  0.164357 -365.014603 -365.005687 -365.004743 -365.048390  32.849 -1746.061363 -1757.352760 -1768.022295 -1620.141642
4166      gdb_4167                  CCC(=NO)C1CN1       2.96242    1.540090    1.172120   1.7260   71.30 -0.2318 -0.0001  0.2316  1067.8567  0.153374 -381.056749 -381.047984 -381.047040 -381.090466  31.662 -1623.904186 -1634.401156 -1644.477696 -1504.317913
4167      gdb_4168                  CCC(=NO)C1CO1       2.45839    1.754930    1.110460   1.1961   68.04 -0.2452  0.0012  0.2465  1076.3300  0.139996 -400.935988 -400.927248 -400.926304 -400.969775  31.207 -1560.396510 -1570.020615 -1579.504159 -1447.591727
4168      gdb_4169                  C1CC1C(=NO)CO       3.42444    1.430460    1.147330   1.3936   67.74 -0.2454 -0.0033  0.2421  1062.6336  0.141212 -400.935647 -400.927160 -400.926216 -400.969061  31.131 -1560.182529 -1569.965395 -1579.448938 -1447.143686
4169      gdb_4170                C1CC2(C1=NO)CC2       3.56415    1.617840    1.239250   0.9086   73.57 -0.2286  0.0067  0.2353   993.0919  0.141329 -363.797806 -363.789934 -363.788990 -363.830227  29.605 -1610.361914 -1620.531325 -1630.014868 -1496.955977
4170      gdb_4171                  ON=C1CCC11CN1       3.59558    1.643510    1.248410   1.0482   70.13 -0.2315 -0.0056  0.2260   967.0609  0.130342 -379.839441 -379.831798 -379.830854 -379.871542  28.550 -1487.884080 -1497.308010 -1506.198558 -1380.654714
4171      gdb_4172                  ON=C1CCC11CO1       3.72127    1.617610    1.239690   1.8637   66.41 -0.2466 -0.0142  0.2324   957.3509  0.117412 -399.718548 -399.711023 -399.710079 -399.750613  27.799 -1424.293573 -1432.902996 -1441.200548 -1323.779181
4172      gdb_4173                C1CC12C(=NO)CN2       3.74758    1.602170    1.246560   1.1709   70.00 -0.2176  0.0023  0.2200   972.2368  0.129980 -379.833171 -379.825482 -379.824538 -379.865176  28.917 -1483.949598 -1493.344663 -1502.235211 -1376.659992
4173      gdb_4174                C1CC12C(=NO)CO2       3.91594    1.583450    1.249910   0.9391   66.56 -0.2295 -0.0034  0.2261   957.0614  0.117233 -399.712995 -399.705463 -399.704519 -399.744821  28.054 -1420.809015 -1429.414046 -1437.711598 -1320.144649
4174      gdb_4175                  CC1C2CC2C1=NO       3.40608    1.819420    1.348270   1.1585   72.13 -0.2299  0.0148  0.2448   932.2433  0.141629 -363.793275 -363.785534 -363.784589 -363.825016  29.604 -1607.518671 -1617.770285 -1627.253201 -1493.686028
4175      gdb_4176                  CC1C2NC2C1=NO       3.48744    1.821620    1.356110   1.9694   68.79 -0.2314  0.0080  0.2394   911.5571  0.130034 -379.828259 -379.820641 -379.819697 -379.859948  28.845 -1480.867274 -1490.306892 -1499.197440 -1373.379375
4176      gdb_4177                  CC1C2OC2C1=NO       3.52200    1.833150    1.364300   1.7424   64.67 -0.2505 -0.0027  0.2478   891.6231  0.117305 -399.710753 -399.703247 -399.702303 -399.742412  28.026 -1419.402140 -1428.023486 -1436.321038 -1318.632980
4177      gdb_4178                  CC1N2CC2C1=NO       3.53477    1.825050    1.356670   0.9642   68.82 -0.2303  0.0019  0.2322   909.6024  0.129874 -379.829961 -379.822331 -379.821387 -379.861653  28.754 -1481.935295 -1491.367382 -1500.257930 -1374.449278
4178      gdb_4179                  ON=C1C2CC2C1O       3.62911    1.866670    1.403540   0.8025   64.86 -0.2387  0.0036  0.2423   871.7481  0.118228 -399.718646 -399.711219 -399.710275 -399.750181  28.159 -1424.355069 -1433.025988 -1441.323540 -1323.508097
4179      gdb_4180                  ON=C1C2NC2C1O       3.64958    1.821100    1.374680   2.7895   61.97 -0.2372 -0.0027  0.2345   869.6187  0.106974 -415.752282 -415.745125 -415.744180 -415.783651  27.104 -1296.857790 -1304.808957 -1312.512885 -1202.284026
4180      gdb_4181                  ON=C1C2OC2C1O       3.66650    1.835750    1.381090   1.7223   58.00 -0.2508 -0.0144  0.2364   851.0046  0.094140 -435.632781 -435.625711 -435.624767 -435.664142  26.354 -1234.140776 -1241.257983 -1248.369542 -1146.299556
4181      gdb_4182                  ON=C1CC2CCC12       4.83996    1.438920    1.272200   0.9635   72.07 -0.2382  0.0070  0.2452   979.5217  0.142390 -363.794188 -363.786831 -363.785887 -363.826182  28.027 -1608.091586 -1618.584164 -1628.067708 -1494.417704
4182      gdb_4183                  ON=C1CC2COC12       5.21394    1.452940    1.283860   2.0856   65.41 -0.2466 -0.0097  0.2369   936.8890  0.118715 -399.711969 -399.704975 -399.704031 -399.743450  26.179 -1420.165191 -1429.107822 -1437.405373 -1319.284334
4183      gdb_4184                  ON=C1CC2OCC12       5.17557    1.446630    1.286210   1.2078   65.00 -0.2464 -0.0034  0.2430   933.9206  0.118602 -399.715016 -399.708014 -399.707069 -399.746464  26.284 -1422.077211 -1431.014822 -1439.311746 -1321.175646
4184      gdb_4185                  ON=C1CN2CCC12       5.04729    1.457040    1.285930   1.1582   68.49 -0.2230 -0.0029  0.2201   953.7358  0.130891 -379.826062 -379.818892 -379.817948 -379.857794  26.982 -1479.488637 -1489.209379 -1498.099926 -1372.027721
4185      gdb_4186                CC1C2CC(=NO)C12       4.09454    1.430860    1.346920   1.2260   72.79 -0.2283  0.0156  0.2439   980.4545  0.141590 -363.792876 -363.785131 -363.784187 -363.824764  29.549 -1607.268295 -1617.517399 -1627.000943 -1493.527896
4186      gdb_4187                  CC1C2N1CC2=NO       4.32119    1.426250    1.361630   1.1958   69.39 -0.2278  0.0013  0.2291   957.7303  0.129956 -379.828433 -379.820845 -379.819901 -379.860187  28.636 -1480.976461 -1490.434904 -1499.325451 -1373.529350
4187      gdb_4188                ON=C1CC2C(O)C12       4.31492    1.444540    1.380270   1.3157   65.45 -0.2292  0.0146  0.2438   927.0499  0.118048 -399.717353 -399.709901 -399.708957 -399.748974  28.249 -1423.543700 -1432.198931 -1440.496483 -1322.750694
4188      gdb_4189                 ON=C1C=CC2CC12       4.85849    1.632900    1.329150   1.1915   72.55 -0.2185 -0.0328  0.1857   901.5222  0.120139 -362.621188 -362.614580 -362.613636 -362.651726  26.128 -1499.875149 -1509.060626 -1517.358178 -1398.658575
4189      gdb_4190                 ON=C1C=CC2NC12       4.96122    1.645380    1.333500   1.7672   68.84 -0.2280 -0.0398  0.1882   881.5530  0.108648 -378.656024 -378.649541 -378.648597 -378.686504  25.330 -1373.130882 -1381.505617 -1389.210172 -1278.255286
4190      gdb_4191                 ON=C1C=CC2OC12       5.04526    1.655030    1.340670   1.8724   64.55 -0.2415 -0.0535  0.1880   861.8692  0.095902 -398.537427 -398.531058 -398.530114 -398.567867  24.532 -1310.981135 -1318.538854 -1325.650413 -1222.818003
4191      gdb_4192                 ON=C1C=CN2CC12       5.21683    1.625580    1.337150   1.0360   69.44 -0.2131 -0.0352  0.1778   879.0062  0.108369 -378.659133 -378.652640 -378.651695 -378.689602  25.224 -1375.081807 -1383.450267 -1391.154195 -1280.199309
4192      gdb_4193                  ON=C1CCC2CC12       4.40275    1.579040    1.295480   1.1002   71.87 -0.2277  0.0170  0.2446   950.5206  0.143560 -363.827826 -363.820723 -363.819779 -363.858995  27.913 -1629.199734 -1639.851699 -1649.335243 -1515.008156
4193      gdb_4194                  ON=C1CCC2NC12       4.53514    1.586020    1.302650   1.7299   68.50 -0.2305  0.0103  0.2408   929.1474  0.132158 -379.867929 -379.860969 -379.860025 -379.899011  27.096 -1505.760556 -1515.613075 -1524.503623 -1397.891759
4194      gdb_4195                  ON=C1CCC2OC12       4.61501    1.596580    1.309360   1.8769   64.65 -0.2460 -0.0020  0.2440   909.2753  0.119407 -399.751695 -399.744835 -399.743891 -399.782764  26.262 -1445.093614 -1454.120331 -1462.417882 -1343.954223
4195      gdb_4196                  ON=C1COC2CC12       4.65413    1.620130    1.320000   0.8787   64.76 -0.2338  0.0036  0.2374   902.3572  0.119022 -399.739905 -399.732947 -399.732003 -399.771065  26.556 -1437.695283 -1446.660504 -1454.958055 -1336.612995
4196      gdb_4197                 ON=C1C2CC1C=C2       4.37830    1.669270    1.627970   0.9564   69.30 -0.2330  0.0036  0.2366   838.0004  0.119647 -362.575851 -362.569323 -362.568379 -362.606370  25.909 -1471.425774 -1480.661451 -1488.959003 -1370.197277
4197      gdb_4198                 ON=C1C2NC1C=C2       4.43355    1.687570    1.644950   1.8750   65.59 -0.2271 -0.0092  0.2179   817.2056  0.108280 -378.610885 -378.604482 -378.603538 -378.641314  25.141 -1344.805753 -1353.230689 -1360.935244 -1249.898154
4198      gdb_4199                 ON=C1C2OC1C=C2       4.58670    1.672080    1.629400   1.5774   61.70 -0.2382 -0.0151  0.2231   807.0742  0.095300 -398.487937 -398.481581 -398.480637 -398.518384  24.595 -1279.925715 -1287.491591 -1294.603150 -1191.766975
4199      gdb_4200                  ON=C1C2CC1CC2       4.07157    1.615740    1.570230   1.1239   71.76 -0.2385  0.0239  0.2623   889.3408  0.144212 -363.806084 -363.799283 -363.798339 -363.836898  27.008 -1615.556433 -1626.397906 -1635.881450 -1501.142090
4200      gdb_4201                  ON=C1C2CC1OC2       4.30838    1.628100    1.584040   1.5306   65.07 -0.2407  0.0057  0.2464   850.8724  0.119802 -399.716892 -399.710318 -399.709374 -399.747567  25.602 -1423.254418 -1432.460602 -1440.758154 -1321.867789
4201      gdb_4202                  ON=C1C2CCC1N2       4.24334    1.605470    1.554480   0.1657   68.44 -0.2293  0.0196  0.2489   875.3666  0.132802 -379.842434 -379.835706 -379.834762 -379.873241  26.363 -1489.762214 -1499.760315 -1508.650863 -1381.720852
4202      gdb_4203                  ON=C1C2CCC1O2       4.28310    1.613490    1.566820   1.4241   64.33 -0.2491  0.0095  0.2586   859.3288  0.119718 -399.721098 -399.714436 -399.713492 -399.751905  25.777 -1425.893721 -1435.044685 -1443.342236 -1324.589923
4203      gdb_4204                ON=C1C2C3C1CN23       5.35329    1.688760    1.514560   1.3376   64.76 -0.2333  0.0107  0.2440   821.6884  0.107914 -378.597348 -378.591085 -378.590141 -378.627638  24.508 -1336.311163 -1344.823951 -1352.528506 -1241.316341
4204      gdb_4205                ON=C1C2C3CC1C23       5.10742    1.689560    1.504210   1.5749   68.37 -0.2253  0.0282  0.2535   842.9468  0.119582 -362.562224 -362.555809 -362.554865 -362.592612  25.493 -1462.874709 -1472.181295 -1480.478846 -1361.564008
4205      gdb_4206                ON=C1C2C3CC1N23       5.28548    1.701890    1.508060   1.4924   65.17 -0.2319  0.0076  0.2396   824.3801  0.108193 -378.609493 -378.603215 -378.602271 -378.639805  24.441 -1343.932260 -1352.435635 -1360.140190 -1248.951243
4206      gdb_4207                ON=C1C2C3OC1C23       5.33988    1.715590    1.528780   2.0959   60.88 -0.2343  0.0112  0.2455   803.2722  0.095097 -398.469113 -398.462913 -398.461968 -398.499369  24.153 -1268.113485 -1275.777253 -1282.888185 -1179.834892
4207      gdb_4208                    c1ccc(cc1)F       5.69508    2.574720    1.773110   1.2641   58.19 -0.2430 -0.0087  0.2343   646.1342  0.092123 -331.411639 -331.406505 -331.405561 -331.440449  20.115 -1324.616278 -1332.061045 -1338.580236 -1245.208779
4208      gdb_4209                      c1cnccc1F       6.04010    2.584490    1.810010   0.9015   53.89 -0.2626 -0.0204  0.2422   620.8370  0.080683 -347.459586 -347.454601 -347.453656 -347.488338  18.924 -1206.099281 -1212.748366 -1218.673934 -1133.032760
4209      gdb_4210                    c1cc(cnc1)F       5.86549    2.641960    1.821510   1.9081   54.15 -0.2590 -0.0328  0.2262   619.2353  0.080595 -347.456674 -347.451683 -347.450738 -347.485420  18.976 -1204.271975 -1210.917295 -1216.842862 -1131.201689
4210      gdb_4211                    c1cnc(cn1)F       6.08160    2.769070    1.902720   1.2151   50.27 -0.2680 -0.0598  0.2082   587.5551  0.068827 -363.508158 -363.503312 -363.502368 -363.536840  17.906 -1087.974477 -1093.821606 -1099.154805 -1021.241405
4211      gdb_4212                    c1c(cncn1)F       6.06795    2.702810    1.869910   1.0018   49.78 -0.2608 -0.0539  0.2069   593.2708  0.068855 -363.504227 -363.499332 -363.498388 -363.532944  18.010 -1085.507739 -1091.324120 -1096.657319 -1018.796630
4212      gdb_4213                    c1ccnc(c1)F       5.90361    2.703660    1.854410   2.9725   53.92 -0.2597 -0.0319  0.2278   613.1003  0.080753 -347.466594 -347.461636 -347.460692 -347.495316  18.863 -1210.496864 -1217.162892 -1223.089087 -1137.411518
4213      gdb_4214                    c1cnc(nc1)F       6.11303    2.842180    1.940130   3.4815   49.41 -0.2690 -0.0540  0.2149   581.0486  0.069183 -363.519194 -363.514378 -363.513434 -363.547867  17.709 -1094.899666 -1100.765620 -1106.098819 -1028.160946
4214      gdb_4215                    c1cnc(cn1)F       6.08160    2.769070    1.902720   1.2151   50.27 -0.2680 -0.0598  0.2082   587.5551  0.068827 -363.508158 -363.503312 -363.502368 -363.536840  17.906 -1087.974477 -1093.821606 -1099.154805 -1021.241405
4215      gdb_4216                      c1cncnc1F       6.25917    2.720390    1.896240   1.9091   49.34 -0.2718 -0.0449  0.2269   587.8896  0.069165 -363.517297 -363.512453 -363.511509 -363.545987  17.794 -1093.709281 -1099.557665 -1104.890864 -1026.981229
4216      gdb_4217                    c1ncnc(n1)F       6.47919    2.864480    1.986320   1.2187   44.68 -0.2928 -0.0676  0.2251   556.1854  0.057617 -379.572458 -379.567741 -379.566797 -379.601107  16.669  -979.719134  -984.758031  -989.498234  -919.342728
4217      gdb_4218                    c1c(nncn1)F       6.20197    2.833050    1.944710   2.2732   46.10 -0.2571 -0.0891  0.1680   565.2671  0.056285 -379.522177 -379.517358 -379.516414 -379.550875  17.318  -948.167354  -953.142245  -957.882448  -887.821696
4218      gdb_4219                    c1c(ncnn1)F       6.38896    2.767320    1.930950   1.3461   45.92 -0.2584 -0.0808  0.1775   567.2133  0.056441 -379.527030 -379.522219 -379.521275 -379.555739  17.226  -951.212655  -956.192567  -960.932770  -890.873900
4219      gdb_4220                    c1c(nnnn1)F       6.47523    2.813700    1.961400   3.4819   42.60 -0.2799 -0.1078  0.1721   549.0085  0.042706 -395.515911 -395.511002 -395.510058 -395.544769  17.150  -795.631211  -799.660447  -803.807654  -741.763329
4220      gdb_4221                    c1cnnc(n1)F       6.21167    2.908750    1.981070   3.3481   46.06 -0.2572 -0.0899  0.1673   559.2432  0.056396 -379.527167 -379.522386 -379.521442 -379.555854  17.148  -951.298624  -956.297361  -961.037564  -890.946063
4221      gdb_4222                    c1nc(nnn1)F       6.53696    2.913370    2.015230   2.2694   41.93 -0.2780 -0.1108  0.1672   538.6213  0.043872 -395.551843 -395.547064 -395.546119 -395.580601  16.536  -818.178865  -822.289676  -826.436256  -764.248231
4222      gdb_4223                   CC#CC(F)(F)F       5.49724    1.372330    1.372320   3.2346   43.99 -0.2920  0.0148  0.3068   876.5804  0.061589 -453.655583 -453.648296 -453.647351 -453.689181  23.690 -1011.221968 -1015.537348 -1020.869919  -947.852345
4223      gdb_4224                   C#CCC(F)(F)F       5.19387    1.764100    1.731740   1.6957   41.35 -0.2820  0.0329  0.3148   708.3077  0.061840 -453.654335 -453.647650 -453.646706 -453.685404  23.456 -1010.438837 -1015.131977 -1020.465176  -945.482243
4224      gdb_4225                 C(C#N)C(F)(F)F       5.22568    1.780660    1.751490   3.1808   36.99 -0.3469  0.0078  0.3547   683.7411  0.051430 -469.758395 -469.752045 -469.751101 -469.789339  21.470  -927.133252  -931.147427  -935.887630  -868.475594
4225      gdb_4226                 C(C=O)C(F)(F)F       5.17434    1.612320    1.597330   1.5037   37.03 -0.2745 -0.0448  0.2297   741.1960  0.061541 -490.831786 -490.825028 -490.824084 -490.863587  22.491  -985.115084  -989.761788  -995.094987  -920.361803
4226      gdb_4227                  C(CO)C(F)(F)F       5.02314    1.461240    1.438640   2.0437   39.74 -0.2805  0.0665  0.3470   827.7717  0.085733 -492.022084 -492.014746 -492.013802 -492.054335  24.942 -1104.186172 -1110.246026 -1116.765217 -1026.344308
4227      gdb_4228                    CCCC(F)(F)F       4.90629    1.445950    1.426470   2.1377   46.73 -0.3446  0.0860  0.4306   885.3722  0.109275 -456.103432 -456.095918 -456.094973 -456.135756  26.166 -1291.566007 -1299.293153 -1306.997708 -1200.655013
4228      gdb_4229                    CNCC(F)(F)F       5.01784    1.516480    1.496200   2.3821   43.79 -0.2384  0.0778  0.3162   839.2328  0.098192 -472.135006 -472.127654 -472.126710 -472.167022  25.289 -1162.774805 -1169.714427 -1176.826614 -1078.047912
4229      gdb_4230                    COCC(F)(F)F       5.08436    1.569920    1.549300   2.8130   40.58 -0.2775  0.0719  0.3493   804.8743  0.085308 -492.008892 -492.001581 -492.000636 -492.041109  24.403 -1095.908073 -1101.984870 -1108.503434 -1018.044874
4230      gdb_4231                 CC(=O)C(F)(F)F       3.64884    2.454890    2.005970   2.3939   36.90 -0.2800 -0.0521  0.2279   639.0620  0.061140 -490.834069 -490.827048 -490.826104 -490.866146  23.371  -986.547687  -991.029356  -996.362555  -921.967598
4231      gdb_4232               C(=N)(C(F)(F)F)N       3.71986    2.522180    2.043370   3.9007   37.93 -0.2637  0.0017  0.2653   624.0513  0.063437 -487.002792 -486.996143 -486.995199 -487.034002  23.621  -931.547778  -936.262253  -941.595452  -866.063449
4232      gdb_4233                  CC(C)C(F)(F)F       3.38448    2.386170    1.930470   2.0582   46.27 -0.3436  0.0861  0.4298   708.6624  0.108875 -456.105229 -456.097706 -456.096761 -456.136870  26.861 -1292.693640 -1300.415139 -1308.119694 -1201.354058
4233      gdb_4234                  CC(N)C(F)(F)F       3.44309    2.411300    1.959680   2.8282   42.91 -0.2541  0.0696  0.3237   684.9170  0.097977 -472.145935 -472.138530 -472.137586 -472.177433  26.440 -1169.632850 -1176.539214 -1183.651401 -1084.580908
4234      gdb_4235                  CC(O)C(F)(F)F       3.49806    2.413240    1.973820   1.7532   39.45 -0.2918  0.0719  0.3637   666.4632  0.085292 -492.026657 -492.019416 -492.018471 -492.058075  25.601 -1107.055770 -1113.176493 -1119.695057 -1028.691191
4235      gdb_4236                  C1CC1C(F)(F)F       4.44037    2.141010    2.015530   2.2018   43.02 -0.3160  0.0837  0.3997   662.1518  0.086960 -454.878708 -454.872379 -454.871435 -454.909382  22.913 -1150.892294 -1157.585933 -1164.105124 -1072.316872
4236      gdb_4237                  FC(F)(F)C1CN1       4.52719    2.167750    2.049090   1.2300   39.65 -0.2713  0.0825  0.3538   638.1165  0.075851 -470.915515 -470.909362 -470.908418 -470.946030  21.872 -1025.384847 -1031.299746 -1037.225941  -953.087025
4237      gdb_4238                  FC(F)(F)C1CO1       4.59982    2.172310    2.058770   2.2145   36.25 -0.2957  0.0685  0.3642   624.4932  0.062871 -490.793044 -490.786942 -490.785997 -490.823619  21.176  -960.804130  -965.862480  -971.195052  -895.281523
4238      gdb_4239                N=C1NC(=N)C=CO1       3.94281    2.029820    1.339980   3.6601   65.57 -0.2430 -0.0369  0.2061   844.2865  0.098395 -394.819189 -394.812760 -394.811816 -394.849963  24.461 -1326.914216 -1334.433657 -1341.545216 -1238.600482
4239      gdb_4240                N=C1NC(=N)N=CO1       4.16846    2.049600    1.374010   2.6950   61.19 -0.2542 -0.0502  0.2041   813.5900  0.086769 -410.881568 -410.875269 -410.874325 -410.912405  23.324 -1217.453429 -1224.165265 -1230.683828 -1135.556602
4240      gdb_4241                N=C1NC(=O)C=CO1       3.96980    2.028110    1.342330   3.2855   59.74 -0.2554 -0.0481  0.2073   825.2523  0.086103 -414.720389 -414.714133 -414.713189 -414.751024  23.439 -1277.187265 -1283.926712 -1290.445276 -1195.523872
4241      gdb_4242                N=C1NC(=O)N=CO1       4.17776    2.054330    1.377140   3.4253   55.30 -0.2771 -0.0621  0.2150   795.0793  0.074445 -430.779970 -430.773844 -430.772900 -430.810663  22.298 -1165.970708 -1171.902550 -1177.828118 -1090.721084
4242      gdb_4243                N=C1NC(=O)NC=C1       3.87327    2.006060    1.321580   2.3870   64.38 -0.2295 -0.0273  0.2022   847.7646  0.099168 -394.857481 -394.851096 -394.850152 -394.888044  24.510 -1350.942791 -1358.489842 -1365.601401 -1262.496652
4243      gdb_4244                N=C1NC(=O)NC=N1       4.07907    2.040330    1.360040   3.5420   59.85 -0.2514 -0.0437  0.2077   814.9520  0.087768 -410.919789 -410.913574 -410.912630 -410.950403  23.165 -1241.437450 -1248.201997 -1254.720561 -1159.400689
4244      gdb_4245                N=C1NC(=O)OC=C1       3.98261    2.022440    1.341300   1.3199   59.97 -0.2574 -0.0411  0.2163   825.8887  0.086340 -414.723125 -414.716935 -414.715990 -414.753641  23.260 -1278.904130 -1285.684992 -1292.202928 -1197.166063
4245      gdb_4246                N=C1NC(=O)OC=N1       4.18782    2.058360    1.380050   1.9296   55.63 -0.2755 -0.0582  0.2173   793.8273  0.074847 -430.787166 -430.781112 -430.780168 -430.817736  22.081 -1170.486263 -1176.463286 -1182.388853 -1095.159455
4246      gdb_4247                N=C1NC=CC(=O)N1       3.83894    2.018620    1.322970   5.3980   64.22 -0.2308 -0.0334  0.1974   847.7324  0.098908 -394.851816 -394.845354 -394.844410 -394.882445  24.772 -1347.387952 -1354.886685 -1361.998244 -1258.983229
4247      gdb_4248                N=C1NC=CC(=O)O1       3.86792    2.090390    1.357010   4.4761   60.95 -0.2417 -0.0503  0.1913   819.4305  0.085886 -414.724166 -414.717813 -414.716869 -414.754907  23.737 -1279.557367 -1286.235945 -1292.754509 -1197.960489
4248      gdb_4249                N=C1NC=NC(=O)N1       4.04296    2.042810    1.357100   5.8264   59.61 -0.2587 -0.0464  0.2123   816.9940  0.087354 -410.910010 -410.903731 -410.902787 -410.940656  23.443 -1235.301040 -1242.025426 -1248.543990 -1153.284358
4249      gdb_4250                N=C1NC=NC(=O)O1       4.07429    2.114590    1.392090   4.6313   56.13 -0.2756 -0.0641  0.2115   789.3760  0.074289 -430.781834 -430.775649 -430.774705 -430.812631  22.427 -1167.140385 -1173.035204 -1178.960772 -1091.956021
4250      gdb_4251                N=C1OC(=O)NC=C1       3.85382    2.100680    1.359580   4.1531   60.90 -0.2431 -0.0434  0.1997   818.2324  0.086016 -414.726994 -414.720684 -414.719740 -414.757661  23.588 -1281.331962 -1288.037524 -1294.556087 -1199.688649
4251      gdb_4252                N=C1OC(=O)NC=N1       4.05236    2.121560    1.392520   3.9379   56.40 -0.2732 -0.0598  0.2134   788.7318  0.074270 -430.782444 -430.776268 -430.775324 -430.813289  22.374 -1167.523165 -1173.423632 -1179.349200 -1092.368922
4252      gdb_4253                N=C1OC(=O)OC=C1       3.96172    2.117890    1.380100   2.9145   56.37 -0.2726 -0.0571  0.2155   796.8281  0.073048 -434.591172 -434.585027 -434.584083 -434.621848  22.407 -1208.373374 -1214.293921 -1220.219488 -1133.473272
4253      gdb_4254                N=C1OC(=O)OC=N1       4.16569    2.140720    1.414050   1.5438   52.04 -0.3025 -0.0744  0.2281   767.6896  0.061291 -450.648187 -450.642158 -450.641214 -450.679023  21.307 -1095.546628 -1100.650786 -1105.983357 -1027.124301
4254      gdb_4255                N=C1OC=CC(=O)O1       3.98213    2.107540    1.378150   5.1549   56.12 -0.2746 -0.0660  0.2086   798.0616  0.072733 -434.584033 -434.577783 -434.576839 -434.615035  22.617 -1203.893587 -1209.748246 -1215.673813 -1129.198053
4255      gdb_4256                N=C1OC=NC(=O)O1       4.18955    2.135100    1.414320   4.8210   51.61 -0.3044 -0.0812  0.2232   768.3713  0.061047 -450.642351 -450.636232 -450.635288 -450.673439  21.468 -1091.884485 -1096.932168 -1102.264739 -1023.620291
4256      gdb_4257              c1coc(=O)[nH]c1=O       3.99676    2.033410    1.347730   2.5168   54.38 -0.2820 -0.0569  0.2251   805.6819  0.074170 -434.626169 -434.620149 -434.619205 -434.656582  22.212 -1230.334306 -1236.333292 -1242.258860 -1155.269169
4257      gdb_4258           c1c[nH]c(=O)[nH]c1=O       3.89349    2.015620    1.328080   4.1467   58.65 -0.2516 -0.0413  0.2103   827.2666  0.087163 -414.762160 -414.755999 -414.755054 -414.792566  23.303 -1303.398944 -1310.198004 -1316.715940 -1221.591851
4258      gdb_4259                CC1=CC(=N)N=CN1       3.99433    1.850330    1.274590   6.3168   73.33 -0.2053 -0.0129  0.1923   920.2499  0.121384 -358.889991 -358.882866 -358.881922 -358.921272  26.740 -1507.676341 -1516.536768 -1524.834320 -1406.565816
4259      gdb_4260                CC1=CC(=N)N=CO1       4.14689    1.859550    1.294160   3.8308   68.82 -0.2336 -0.0271  0.2065   896.8139  0.108771 -378.760379 -378.753541 -378.752597 -378.791476  25.351 -1438.614583 -1446.766553 -1454.471108 -1344.126161
4260      gdb_4261               Cc1cc(=O)cc[nH]1       3.81938    1.829200    1.246470   6.7669   71.48 -0.2107 -0.0084  0.2022   931.7990  0.120791 -362.730359 -362.723263 -362.722319 -362.761593  26.838 -1568.380934 -1577.260187 -1585.557738 -1467.601106
4261      gdb_4262                  Cc1cc(=O)cco1       3.96283    1.837860    1.265420   4.3144   67.12 -0.2312 -0.0324  0.1988   908.1352  0.108017 -382.596358 -382.589508 -382.588564 -382.627431  25.523 -1496.565039 -1504.710106 -1512.414662 -1402.421747
4262      gdb_4263               Cc1cc(=O)nc[nH]1       4.01161    1.851630    1.276980   7.8231   66.92 -0.2277 -0.0210  0.2067   900.7779  0.109070 -378.787302 -378.780346 -378.779402 -378.818559  25.692 -1455.509008 -1463.586931 -1471.291487 -1361.120987
4263      gdb_4264                  Cc1cc(=O)nco1       4.16192    1.861490    1.296560   5.5368   62.62 -0.2492 -0.0421  0.2071   877.5715  0.096237 -398.655631 -398.648879 -398.647935 -398.686791  24.515 -1385.155209 -1392.472591 -1399.584151 -1297.443883
4264      gdb_4265                CC1=NC(=N)C=CO1       3.88599    1.974120    1.319790   3.7008   68.21 -0.2346 -0.0250  0.2095   883.2197  0.108547 -378.761825 -378.754906 -378.753962 -378.793102  25.516 -1439.521961 -1447.623102 -1455.327658 -1345.146490
4265      gdb_4266                CC1=NC(=N)N=CN1       3.96597    1.977230    1.330390   7.0650   68.21 -0.2269 -0.0302  0.1968   877.4398  0.109309 -374.945155 -374.938037 -374.937092 -374.977083  25.801 -1393.688076 -1401.663716 -1409.367644 -1299.360923
4266      gdb_4267                CC1=NC(=N)N=CO1       4.11575    1.985190    1.350440   4.5195   63.85 -0.2571 -0.0395  0.2176   854.8647  0.096700 -394.817573 -394.810756 -394.809812 -394.849035  24.487 -1325.900162 -1333.176128 -1340.287688 -1238.018154
4267      gdb_4268               Cc1[nH]ccc(=O)n1       3.79666    1.959360    1.302910   7.4850   66.61 -0.2266 -0.0207  0.2059   887.9444  0.108828 -378.788913 -378.781852 -378.780908 -378.820498  25.870 -1456.519925 -1464.531960 -1472.236515 -1362.337727
4268      gdb_4269                  Cc1nc(=O)cco1       3.93876    1.965510    1.321950   5.0586   62.30 -0.2476 -0.0415  0.2061   865.3742  0.096004 -398.656937 -398.650097 -398.649153 -398.688310  24.678 -1385.974736 -1393.236897 -1400.348457 -1298.397070
4269      gdb_4270                  Cc1nc(=O)nco1       4.13388    1.989000    1.354160   5.8927   57.77 -0.2651 -0.0524  0.2127   835.9453  0.084112 -414.714284 -414.707490 -414.706546 -414.746188  23.673 -1273.356323 -1279.758170 -1286.276733 -1192.489238
4270      gdb_4271                NC1=CC(=N)N=CO1       4.24530    1.893050    1.310690   4.9928   65.93 -0.2130 -0.0226  0.1903   860.9396  0.097986 -394.812844 -394.806214 -394.805270 -394.843550  25.245 -1322.932672 -1330.325983 -1337.437542 -1234.576267
4271      gdb_4272               c1c[nH]c(cc1=O)N       3.88552    1.860290    1.260960   6.9905   68.16 -0.2073 -0.0043  0.2030   896.7107  0.110101 -378.780318 -378.773503 -378.772559 -378.811015  26.525 -1451.126485 -1459.292887 -1466.997443 -1356.387059
4272      gdb_4273                  c1coc(cc1=O)N       4.04688    1.874830    1.282480   5.3859   64.13 -0.2225 -0.0207  0.2017   871.4302  0.097246 -398.649944 -398.643321 -398.642377 -398.680553  25.451 -1381.586565 -1388.984896 -1396.096456 -1293.529482
4273      gdb_4274               c1c([nH]cnc1=O)N       4.08238    1.885130    1.292250   8.3590   63.84 -0.2232 -0.0146  0.2085   865.4719  0.098344 -394.837997 -394.831301 -394.830357 -394.868760  25.444 -1338.716405 -1346.068301 -1353.179860 -1250.395769
4274      gdb_4275                  c1c(ocnc1=O)N       4.24853    1.899760    1.313840   6.8005   59.88 -0.2372 -0.0312  0.2060   841.0971  0.085406 -414.710300 -414.703760 -414.702815 -414.741001  24.508 -1270.856327 -1277.417561 -1283.935497 -1189.234349
4275      gdb_4276                NC1=NC(=N)C=CO1       3.97374    2.023860    1.341740   4.7878   64.89 -0.2248 -0.0157  0.2091   845.3079  0.098156 -394.821934 -394.815333 -394.814388 -394.852574  25.263 -1328.636728 -1336.048237 -1343.159169 -1240.238908
4276      gdb_4277         NC1=[NH+]C(=N)N=C[N-]1       4.12112    2.017280    1.355050   4.8312   64.91 -0.2210 -0.0300  0.1909   836.5965  0.099408 -391.019820 -391.013192 -391.012248 -391.050510  25.136 -1291.936865 -1299.330803 -1306.442363 -1203.210229
4277      gdb_4278                NC1=NC(=N)N=CO1       4.20826    2.037500    1.373540   5.5909   60.79 -0.2389 -0.0322  0.2066   816.7225  0.086278 -410.878529 -410.871993 -410.871049 -410.909357  24.293 -1215.546429 -1222.109546 -1228.628109 -1133.643954
4278      gdb_4279               c1c[nH]c(nc1=O)N       3.85578    2.010160    1.323460   7.7785   63.35 -0.2229 -0.0152  0.2078   850.6165  0.098482 -394.846598 -394.839933 -394.838989 -394.877301  25.475 -1344.113610 -1351.484959 -1358.596518 -1255.755323
4279      gdb_4280                  c1coc(nc1=O)N       4.01688    2.021490    1.345330   5.9358   59.07 -0.2384 -0.0294  0.2090   826.4578  0.085575 -414.718535 -414.711985 -414.711041 -414.749231  24.496 -1276.023864 -1282.578823 -1289.097386 -1194.398748
4280      gdb_4281             c1[nH]c(nc(=O)n1)N       4.04719    2.034720    1.355940   8.9868   58.96 -0.2391 -0.0278  0.2113   820.7026  0.086555 -410.903012 -410.896395 -410.895450 -410.934076  24.472 -1230.909732 -1237.422020 -1243.939956 -1149.155349
4281      gdb_4282                c1nc(=O)nc(o1)N       4.21417    2.047650    1.378360   7.1790   54.77 -0.2563 -0.0414  0.2149   797.0906  0.073553 -430.777401 -430.770803 -430.769858 -430.808529  23.628 -1164.358637 -1169.994296 -1175.919236 -1089.381979
4282      gdb_4283                OC1=CC(=N)C=CO1       4.05253    1.882110    1.285220   4.5035   65.30 -0.2139 -0.0204  0.1935   870.3946  0.097110 -398.628385 -398.621858 -398.620914 -398.658955  25.047 -1368.058099 -1375.516671 -1382.628230 -1279.976543
4283      gdb_4284                OC1=CC(=N)N=CN1       4.09390    1.884440    1.293270   6.6739   65.66 -0.2089 -0.0170  0.1919   864.6586  0.097637 -394.812599 -394.805817 -394.804873 -394.843457  25.573 -1322.778932 -1330.076862 -1337.188421 -1234.517908
4284      gdb_4285                OC1=CC(=N)N=CO1       4.27657    1.901850    1.316420   4.7563   61.03 -0.2269 -0.0327  0.1941   839.4499  0.085416 -414.689462 -414.683046 -414.682101 -414.720075  24.013 -1257.780295 -1264.419340 -1270.937276 -1176.103096
4285      gdb_4286               c1c[nH]c(cc1=O)O       3.93214    1.868780    1.266750   5.7573   63.27 -0.2135 -0.0083  0.2052   873.4745  0.097613 -398.661199 -398.654647 -398.653703 -398.691715  25.380 -1388.649179 -1396.092063 -1403.203623 -1300.533738
4286      gdb_4287                  c1coc(cc1=O)O       4.08132    1.883140    1.288580   5.2914   59.40 -0.2324 -0.0308  0.2016   849.8632  0.084813 -418.526902 -418.520547 -418.519603 -418.557371  24.070 -1316.647541 -1323.325492 -1329.844056 -1235.240171
4287      gdb_4288               c1c([nH]cnc1=O)O       4.13145    1.893340    1.298340   6.9920   59.01 -0.2309 -0.0210  0.2099   842.5069  0.085934 -414.718012 -414.711614 -414.710670 -414.748578  24.167 -1275.695677 -1282.346017 -1288.864580 -1193.988985
4288      gdb_4289                  c1c(=O)ncoc1O       4.27914    1.908010    1.319610   6.0524   55.21 -0.2522 -0.0427  0.2095   820.0286  0.072986 -434.586118 -434.579865 -434.578921 -434.616675  23.060 -1205.201943 -1211.054719 -1216.980287 -1130.227168
4289      gdb_4290                OC1=NC(=N)C=CN1       3.85531    2.026620    1.328350   4.9742   64.41 -0.2103 -0.0115  0.1987   846.2980  0.098756 -394.832837 -394.826381 -394.825436 -394.863383  24.846 -1335.478459 -1342.980957 -1350.091889 -1247.021653
4290      gdb_4291                OC1=NC(=N)C=CO1       4.02964    2.022900    1.346800   4.7211   60.27 -0.2388 -0.0277  0.2111   825.7241  0.085905 -414.695285 -414.689049 -414.688105 -414.725726  23.592 -1261.434280 -1268.186276 -1274.704840 -1179.649149
4291      gdb_4292                OC1=NC(=N)N=CN1       4.08165    2.040010    1.360190   5.8833   60.14 -0.2299 -0.0293  0.2006   817.2759  0.086972 -410.886702 -410.880366 -410.879422 -410.917473  23.663 -1220.675060 -1227.363678 -1233.882242 -1138.736817
4292      gdb_4293                OC1=NC(=N)N=CO1       4.26462    2.036560    1.378340   5.8079   56.15 -0.2572 -0.0456  0.2117   797.5430  0.074002 -430.750178 -430.744028 -430.743084 -430.780795  22.611 -1147.275960 -1153.192742 -1159.118310 -1071.978645
4293      gdb_4294               c1c[nH]c(nc1=O)O       3.90208    2.022190    1.331940   6.2163   58.58 -0.2336 -0.0238  0.2099   827.5410  0.086505 -414.731098 -414.724851 -414.723906 -414.761530  23.741 -1283.907259 -1290.652354 -1297.170290 -1202.116481
4294      gdb_4295                  c1coc(nc1=O)O       4.03440    2.037470    1.353780   3.7288   54.34 -0.2535 -0.0425  0.2111   805.0301  0.073874 -434.595650 -434.589642 -434.588698 -434.625999  22.335 -1211.183359 -1217.189875 -1223.115442 -1136.078062
4295      gdb_4296                c1nc(=O)nc(o1)O       4.23219    2.063230    1.387040   4.6263   50.15 -0.2731 -0.0562  0.2169   776.0371  0.061981 -450.653146 -450.647212 -450.646268 -450.683740  21.322 -1098.658445 -1103.822216 -1109.154788 -1030.084261
4296      gdb_4297                CC1=CC(=N)OC=C1       3.89096    1.842750    1.260250   3.5506   73.80 -0.2097 -0.0395  0.1702   930.7859  0.119902 -362.704384 -362.697343 -362.696399 -362.735585  26.668 -1552.081388 -1560.995153 -1569.292705 -1451.280852
4297      gdb_4298                CC1=CC(=N)OC=N1       4.11458    1.862640    1.292400   1.6587   69.13 -0.2332 -0.0504  0.1828   898.3822  0.108346 -378.764992 -378.758118 -378.757174 -378.796092  25.551 -1441.509282 -1449.638661 -1457.343217 -1347.022742
4298      gdb_4299               Cc1cc[nH]c(=O)c1       3.82636    1.832660    1.248720   4.2198   71.72 -0.2128 -0.0309  0.1819   931.7077  0.120942 -362.744640 -362.737679 -362.736734 -362.775778  26.432 -1577.342390 -1586.306356 -1594.603280 -1476.502322
4299      gdb_4300               Cc1cc(=O)[nH]cn1       4.04684    1.851660    1.280400   2.4113   67.09 -0.2399 -0.0411  0.1989   898.9725  0.109425 -378.802574 -378.795805 -378.794860 -378.833579  25.218 -1465.092325 -1473.287593 -1480.991521 -1370.546172
4300      gdb_4301                  Cc1ccoc(=O)c1       3.91479    1.847700    1.265060   4.8961   67.78 -0.2340 -0.0516  0.1824   910.1514  0.107749 -382.609040 -382.602157 -382.601213 -382.640180  25.646 -1504.523109 -1512.647468 -1520.352023 -1410.421859
4301      gdb_4302                  Cc1cc(=O)ocn1       4.13764    1.868600    1.297540   3.0838   63.20 -0.2610 -0.0629  0.1981   877.7720  0.096151 -398.668817 -398.662088 -398.661144 -398.699857  24.578 -1393.429543 -1400.761358 -1407.872917 -1305.642916
4302      gdb_4303                CC1=NC(=N)NC=N1       3.98017    1.988700    1.337000   2.3981   67.86 -0.2318 -0.0501  0.1817   873.3873  0.109894 -374.957655 -374.950795 -374.949851 -374.988858  25.285 -1401.531939 -1409.669476 -1417.374031 -1306.749842
4303      gdb_4304                CC1=NC(=N)OC=C1       3.85903    1.974100    1.316640   4.8522   69.24 -0.2313 -0.0587  0.1725   886.8412  0.107723 -378.756416 -378.749396 -378.748451 -378.787974  25.832 -1436.127765 -1444.165528 -1451.869456 -1341.928624
4304      gdb_4305                CC1=NC(=N)OC=N1       4.07872    1.994770    1.350720   3.1236   64.24 -0.2585 -0.0693  0.1892   855.1624  0.096244 -394.819257 -394.812413 -394.811469 -394.850643  24.707 -1326.956887 -1334.215911 -1341.327470 -1239.027188
4305      gdb_4306               Cc1cc[nH]c(=O)n1       3.80393    1.967540    1.307280   5.6691   67.26 -0.2348 -0.0495  0.1853   886.5891  0.108944 -378.798097 -378.791181 -378.790237 -378.829490  25.489 -1462.282968 -1470.385991 -1478.090547 -1367.980288
4306      gdb_4307               Cc1nc[nH]c(=O)n1       4.02197    1.987170    1.340990   4.1140   62.26 -0.2611 -0.0596  0.2015   854.6400  0.097443 -394.858283 -394.851552 -394.850607 -394.889491  24.310 -1351.446053 -1358.775986 -1365.886918 -1263.404658
4307      gdb_4308                  Cc1ccoc(=O)n1       3.88212    1.982870    1.323220   5.7504   63.34 -0.2600 -0.0704  0.1896   866.3268  0.095537 -398.662078 -398.655174 -398.654229 -398.693635  24.865 -1389.200760 -1396.422761 -1403.533693 -1301.738555
4308      gdb_4309                  Cc1ncoc(=O)n1       4.10071    2.004280    1.357490   3.7839   58.46 -0.2843 -0.0818  0.2026   834.8340  0.083999 -414.723944 -414.717204 -414.716260 -414.755315  23.798 -1279.418060 -1285.853792 -1292.372356 -1198.216513
4309      gdb_4310                NC1=CC(=N)OC=C1       3.97787    1.874860    1.275390   4.7307   70.97 -0.1941 -0.0253  0.1688   893.9794  0.109212 -378.758425 -378.751636 -378.750692 -378.789126  26.640 -1437.388431 -1445.571148 -1453.275703 -1342.651514
4310      gdb_4311                NC1=CC(=N)OC=N1       4.23020    1.898210    1.310970   3.1504   66.69 -0.2072 -0.0355  0.1717   860.3662  0.097713 -394.823764 -394.817104 -394.816160 -394.854418  25.564 -1329.785070 -1337.159556 -1344.271115 -1241.396035
4311      gdb_4312               c1c[nH]c(=O)cc1N       3.90392    1.867630    1.264340   5.0438   68.79 -0.2025 -0.0166  0.1858   894.4181  0.110259 -378.799272 -378.792591 -378.791647 -378.829798  26.417 -1463.020291 -1471.270779 -1478.975335 -1368.173560
4312      gdb_4313               c1c(nc[nH]c1=O)N       4.15168    1.890390    1.299620   3.4012   64.45 -0.2171 -0.0258  0.1913   860.3171  0.098849 -394.862572 -394.856049 -394.855105 -394.893049  25.186 -1354.137439 -1361.597894 -1368.709453 -1265.637335
4313      gdb_4314                  c1coc(=O)cc1N       3.99157    1.885360    1.281250   6.3082   65.00 -0.2183 -0.0335  0.1849   872.5345  0.097039 -398.665715 -398.659054 -398.658110 -398.696325  25.735 -1391.483010 -1398.857496 -1405.969055 -1303.426554
4314      gdb_4315                  c1c(ncoc1=O)N       4.23426    1.910350    1.316690   4.8832   60.77 -0.2316 -0.0423  0.1893   839.1723  0.085375 -414.731149 -414.724490 -414.723546 -414.761903  24.772 -1283.939262 -1290.425823 -1296.944386 -1202.350542
4315      gdb_4316                NC1=NC(=N)OC=C1       3.93756    2.026220    1.338210   5.7651   66.18 -0.2170 -0.0372  0.1797   847.7575  0.097315 -394.821424 -394.814610 -394.813666 -394.852382  25.805 -1328.316699 -1335.594548 -1342.706108 -1240.118426
4316      gdb_4317                NC1=NC(=N)OC=N1       4.17832    2.049720    1.375130   4.0153   61.44 -0.2344 -0.0466  0.1878   815.3772  0.085843 -410.888423 -410.881663 -410.880719 -410.919513  24.661 -1221.755003 -1228.177558 -1234.696121 -1140.016936
4317      gdb_4318               c1c[nH]c(=O)nc1N       3.87398    2.023360    1.329640   6.1149   64.26 -0.2264 -0.0290  0.1974   846.9234  0.098554 -394.862747 -394.856099 -394.855155 -394.893393  25.446 -1354.247253 -1361.629269 -1368.740829 -1265.853198
4318      gdb_4319             c1[nH]c(=O)nc(n1)N       4.11514    2.045350    1.366270   4.4547   59.37 -0.2492 -0.0376  0.2116   814.1378  0.087036 -410.927708 -410.921057 -410.920113 -410.958658  24.241 -1246.406694 -1252.897647 -1259.416211 -1164.580775
4319      gdb_4320                  c1coc(=O)nc1N       3.94735    2.041440    1.345560   7.0037   60.37 -0.2482 -0.0444  0.2037   826.7272  0.084898 -414.729823 -414.722901 -414.721956 -414.761310  24.965 -1283.107185 -1289.428711 -1295.946647 -1201.978429
4320      gdb_4321                c1nc(nc(=O)o1)N       4.17518    2.065190    1.381740   5.1669   55.77 -0.2698 -0.0552  0.2146   795.1626  0.073931 -430.795971 -430.789503 -430.788559 -430.826698  23.541 -1176.011479 -1181.728714 -1187.654281 -1100.783190
4321      gdb_4322        [O-]C1=CC(=[NH2+])NC=C1       3.88552    1.860290    1.260960   6.9905   68.16 -0.2073 -0.0043  0.2030   896.7106  0.110101 -378.780318 -378.773503 -378.772559 -378.811015  26.525 -1451.126485 -1459.292887 -1466.997443 -1356.387059
4322      gdb_4323                OC1=CC(=N)NC=N1       4.13508    1.894860    1.299420   4.2799   65.51 -0.2073 -0.0318  0.1755   860.9725  0.098778 -394.831595 -394.825285 -394.824341 -394.861942  24.584 -1334.699093 -1342.293207 -1349.404766 -1246.117412
4323      gdb_4324                OC1=CC(=N)OC=C1       3.99310    1.882010    1.279130   4.9388   66.08 -0.2060 -0.0364  0.1696   872.9604  0.096656 -398.632763 -398.626189 -398.625245 -398.663387  25.356 -1370.805333 -1378.234412 -1385.345972 -1282.757663
4324      gdb_4325                OC1=CC(=N)OC=N1       4.26002    1.907460    1.317530   3.1533   61.66 -0.2249 -0.0494  0.1755   838.6952  0.085659 -414.701504 -414.695267 -414.694323 -414.731915  23.728 -1265.336758 -1272.088127 -1278.606691 -1183.532802
4325      gdb_4326               c1c[nH]c(=O)cc1O       3.92885    1.873770    1.268690   3.1476   63.85 -0.2144 -0.0261  0.1883   872.4547  0.098092 -398.676638 -398.670326 -398.669382 -398.706964  24.743 -1398.337291 -1405.930777 -1413.042336 -1310.102623
4326      gdb_4327               c1c(=O)[nH]cnc1O       4.19008    1.898420    1.306490   3.9220   59.66 -0.2346 -0.0396  0.1950   838.5930  0.086900 -414.741254 -414.735180 -414.734236 -414.771472  23.252 -1290.280241 -1297.133894 -1303.652458 -1208.355176
4327      gdb_4328                  c1c(ncoc1=O)O       4.26469    1.918860    1.323410   3.8272   56.02 -0.2532 -0.0591  0.1941   818.0404  0.073577 -434.607643 -434.601583 -434.600639 -434.637950  22.661 -1218.709074 -1224.682960 -1230.608527 -1143.577422
4328      gdb_4329                OC1=NC(=N)NC=N1       4.14742    2.039250    1.367070   3.9910   59.97 -0.2329 -0.0469  0.1860   813.9839  0.087816 -410.899208 -410.893140 -410.892196 -410.929509  22.988 -1228.522687 -1235.379478 -1241.898042 -1146.289516
4329      gdb_4330                OC1=NC(=N)OC=C1       3.95631    2.040600    1.346230   3.7566   61.10 -0.2335 -0.0517  0.1818   825.5774  0.085662 -414.701113 -414.694907 -414.693962 -414.731651  23.540 -1265.091402 -1271.862224 -1278.380160 -1183.367140
4330      gdb_4331                OC1=NC(=N)OC=N1       4.23359    2.048380    1.380460   4.7643   56.50 -0.2563 -0.0654  0.1909   796.2975  0.074080 -430.760003 -430.753921 -430.752977 -430.790489  22.515 -1153.441236 -1159.400689 -1165.326256 -1078.061717
4331      gdb_4332               c1c[nH]c(=O)nc1O       3.89730    2.034760    1.336820   4.5127   59.39 -0.2396 -0.0430  0.1967   825.1048  0.086901 -414.743421 -414.737356 -414.736412 -414.773689  23.199 -1291.640053 -1298.499354 -1305.017917 -1209.746363
4332      gdb_4333             c1[nH]c(=O)nc(n1)O       4.11396    2.062740    1.373880   3.0562   54.46 -0.2708 -0.0559  0.2149   793.4682  0.075559 -430.802260 -430.796394 -430.795449 -430.832457  21.818 -1179.957883 -1186.052878 -1191.977818 -1104.397015
4333      gdb_4334                  c1coc(=O)nc1O       3.97439    2.052790    1.353630   4.5691   55.58 -0.2647 -0.0620  0.2027   805.0408  0.073577 -434.607739 -434.601707 -434.600763 -434.638136  22.484 -1218.769315 -1224.760771 -1230.686339 -1143.694138
4334      gdb_4335                c1nc(nc(=O)o1)O       4.18610    2.082490    1.390670   2.4911   50.84 -0.2953 -0.0756  0.2197   774.2143  0.062156 -450.668179 -450.662300 -450.661356 -450.698519  21.293 -1108.091788 -1113.290072 -1118.622644 -1039.358217
4335      gdb_4336                   Cc1cccc(c1)C       3.58374    1.760100    1.197920   0.2951   82.66 -0.2298  0.0072  0.2371  1026.6316  0.154648 -310.752381 -310.744258 -310.743314 -310.786957  29.394 -1867.137342 -1878.039056 -1888.115595 -1748.962337
4336      gdb_4337                   Cc1cc(cnc1)C       3.69222    1.783470    1.220770   2.5058   78.27 -0.2434 -0.0195  0.2239   997.3598  0.143296 -326.800711 -326.792826 -326.791882 -326.833947  28.254 -1748.860680 -1759.022561 -1768.506105 -1636.222187
4337      gdb_4338                   Cc1ccnc(c1)C       3.80438    1.769440    1.226040   2.1870   78.29 -0.2446 -0.0153  0.2293   994.1025  0.143085 -326.803951 -326.796023 -326.795079 -326.837712  28.328 -1750.893810 -1761.028707 -1770.512251 -1638.584759
4338      gdb_4339                   Cc1cc(ncn1)C       4.04059    1.784260    1.256870   2.4264   73.66 -0.2443 -0.0311  0.2132   961.1423  0.131409 -342.858741 -342.850970 -342.850026 -342.891926  27.371 -1636.670856 -1646.015093 -1654.905640 -1530.377734
4339      gdb_4340                   Cc1cccc(n1)C       3.51111    1.908820    1.255710   1.3584   78.51 -0.2413 -0.0173  0.2240   976.5360  0.142921 -326.805628 -326.797683 -326.796739 -326.839410  28.444 -1751.946142 -1762.070372 -1771.553916 -1639.650269
4340      gdb_4341                   Cc1cccc(c1)N       3.64637    1.791040    1.211520   1.4831   80.02 -0.1965  0.0109  0.2074   989.8154  0.144109 -326.803152 -326.795503 -326.794559 -326.835564  29.243 -1750.392430 -1760.702403 -1770.185946 -1637.236869
4341      gdb_4342                   Cc1cccc(c1)O       3.67322    1.795680    1.215170   1.5168   75.02 -0.2157  0.0023  0.2179   967.3090  0.131796 -346.681578 -346.674252 -346.673308 -346.713486  27.899 -1686.374589 -1695.998695 -1704.889242 -1579.640328
4342      gdb_4343                   Cc1cccc(n1)O       3.61083    1.959390    1.280190   1.1045   71.12 -0.2279 -0.0178  0.2101   916.0034  0.120727 -362.745829 -362.738874 -362.737930 -362.777138  26.364 -1578.088499 -1587.056230 -1595.353781 -1477.355734
4343      gdb_4344                   Cc1ccnc(n1)N       3.81693    1.962290    1.307140   0.8568   71.33 -0.2222 -0.0232  0.1990   905.5643  0.121069 -358.922593 -358.915277 -358.914333 -358.954552  27.156 -1528.134390 -1536.874963 -1545.172514 -1427.449316
4344      gdb_4345                   Cc1ccnc(c1)O       3.93364    1.812010    1.250140   1.5092   70.79 -0.2306 -0.0147  0.2159   932.8135  0.120752 -362.744169 -362.737136 -362.736192 -362.775979  26.321 -1577.046834 -1585.965619 -1594.263171 -1476.628451
4345      gdb_4346                   Cc1ccnc(n1)O       3.88501    1.959660    1.313140   2.2668   66.28 -0.2515 -0.0364  0.2151   885.1670  0.109186 -378.800093 -378.793245 -378.792301 -378.831680  25.171 -1463.535476 -1471.681170 -1479.385725 -1369.354532
4346      gdb_4347                   Cc1cncc(n1)C       3.61887    1.926830    1.277200   0.7892   74.63 -0.2389 -0.0432  0.1957   949.4839  0.131177 -342.850759 -342.842997 -342.842053 -342.883810  27.475 -1631.662079 -1641.011964 -1649.902511 -1525.284871
4347      gdb_4348                   Cc1cc(cnc1)N       3.76332    1.814080    1.234790   3.1694   75.95 -0.2092 -0.0124  0.1968   960.7660  0.132653 -342.850952 -342.843504 -342.842560 -342.882762  28.114 -1631.783189 -1641.330111 -1650.220658 -1524.627242
4348      gdb_4349                   Cc1cncc(n1)N       3.69162    1.969890    1.295870   1.9650   72.54 -0.2188 -0.0322  0.1866   911.6772  0.120805 -358.908156 -358.900909 -358.899965 -358.939632  27.229 -1519.075042 -1527.858913 -1536.156465 -1418.086881
4349      gdb_4350                   Cc1cc(cnc1)O       3.79192    1.817900    1.238230   3.5684   71.06 -0.2288 -0.0201  0.2087   938.7820  0.120285 -362.727997 -362.720853 -362.719909 -362.759526  26.775 -1566.898758 -1575.747890 -1584.045442 -1466.304045
4350      gdb_4351                   Cc1cncc(n1)O       3.71396    1.981480    1.302510   1.9038   67.54 -0.2410 -0.0431  0.1979   889.2920  0.108809 -378.789050 -378.782215 -378.781271 -378.820240  25.442 -1456.605894 -1464.759746 -1472.464301 -1362.175829
4351      gdb_4352                   Cc1ccnc(n1)C       3.73477    1.913440    1.285260   1.7927   73.74 -0.2403 -0.0311  0.2092   945.1175  0.131181 -342.859275 -342.851466 -342.850521 -342.892758  27.465 -1637.005946 -1646.326337 -1655.216257 -1530.899822
4352      gdb_4353                   Cc1ncnc(n1)C       3.97280    1.922880    1.316740   0.6644   68.76 -0.2596 -0.0411  0.2185   913.8263  0.119397 -358.915907 -358.908101 -358.907157 -358.950535  26.507 -1523.938864 -1532.371958 -1540.669509 -1424.928612
4353      gdb_4354                   Cc1nccc(n1)N       3.79223    1.965440    1.305710   3.1320   71.21 -0.2321 -0.0153  0.2168   905.9927  0.120918 -358.920358 -358.913004 -358.912060 -358.952538  27.235 -1526.731907 -1535.448635 -1543.746186 -1426.185512
4354      gdb_4355                   Cc1cc(ccn1)O       3.90327    1.807600    1.244940   2.4831   70.72 -0.2450 -0.0035  0.2415   934.3081  0.120366 -362.734746 -362.727638 -362.726693 -362.766425  26.666 -1571.133816 -1580.005539 -1588.302463 -1470.633230
4355      gdb_4356                   Cc1nccc(n1)O       3.81744    1.975750    1.312470   0.9580   66.32 -0.2525 -0.0277  0.2248   883.7117  0.109035 -378.801034 -378.794148 -378.793204 -378.832764  25.282 -1464.125962 -1472.247811 -1479.952366 -1370.034752
4356      gdb_4357                   Cc1cc(ncn1)N       4.12567    1.825780    1.276340   3.3770   71.15 -0.2332 -0.0123  0.2209   921.5252  0.121177 -358.919727 -358.912468 -358.911523 -358.951222  27.143 -1526.335949 -1535.112290 -1543.409214 -1425.359711
4357      gdb_4358                   Cc1ncnc(n1)N       4.05748    1.978740    1.341140   2.2126   66.22 -0.2494 -0.0269  0.2225   873.0584  0.109155 -374.983398 -374.975892 -374.974948 -375.015801  26.390 -1417.685903 -1425.418069 -1433.122624 -1323.656817
4358      gdb_4359                   Cc1cc(ncn1)O       4.17317    1.832120    1.283230   1.1739   66.24 -0.2563 -0.0246  0.2317   899.3134  0.109262 -378.800302 -378.793489 -378.792545 -378.831578  25.189 -1463.666625 -1471.834282 -1479.538838 -1369.290526
4359      gdb_4360                   Cc1ncnc(n1)O       4.05907    1.993750    1.348120   2.0282   61.26 -0.2722 -0.0436  0.2286   852.0217  0.097567 -394.858142 -394.851372 -394.850428 -394.890202  24.083 -1351.357574 -1358.663034 -1365.774594 -1263.850817
4360      gdb_4361                 c1cc(cc(c1)N)N       3.71545    1.820960    1.224980   1.1655   77.10 -0.1856  0.0209  0.2065   953.5209  0.133618 -342.854042 -342.846856 -342.845912 -342.884791  29.060 -1633.722192 -1643.433521 -1652.324068 -1525.900458
4361      gdb_4362                   c1c(cncc1N)N       3.83642    1.845530    1.248970   3.8030   73.36 -0.1955 -0.0018  0.1937   924.4685  0.121973 -358.901236 -358.894179 -358.893235 -358.931929  28.000 -1514.732680 -1523.635778 -1531.933329 -1413.253179
4362      gdb_4363                   c1c(ncnc1N)N       4.22297    1.863980    1.295020   3.4247   68.32 -0.2226  0.0029  0.2255   883.1978  0.110928 -374.979651 -374.972839 -374.971895 -375.010171  26.799 -1415.334627 -1423.502284 -1431.206839 -1320.123941
4363      gdb_4364                   c1cnc(cc1N)O       4.00567    1.849190    1.266210   2.8080   67.96 -0.2225  0.0013  0.2238   895.1300  0.110300 -378.798322 -378.791746 -378.790802 -378.828682  26.199 -1462.424157 -1470.740534 -1478.445089 -1367.473260
4364      gdb_4365                 c1cc(cc(c1)O)N       3.74612    1.824880    1.228530   2.5899   72.22 -0.1957  0.0144  0.2102   931.1849  0.121199 -362.732392 -362.725475 -362.724531 -362.762976  27.797 -1569.656660 -1578.648237 -1586.945788 -1468.468951
4365      gdb_4366                 c1cc(nc(c1)O)N       3.68126    2.002390    1.298150   2.1884   68.54 -0.2028 -0.0027  0.2001   878.8866  0.110275 -378.803059 -378.796514 -378.795569 -378.833388  26.177 -1465.396667 -1473.732497 -1481.436425 -1370.426318
4366      gdb_4367                 c1c(nc(cn1)N)N       3.76073    2.015890    1.314790   2.0057   70.14 -0.1997 -0.0184  0.1813   874.2788  0.110356 -374.965344 -374.958520 -374.957576 -374.995855  26.987 -1406.356856 -1414.516983 -1422.221538 -1311.140522
4367      gdb_4368                   c1c(cncc1O)N       3.86365    1.849990    1.252420   4.3372   68.52 -0.2068 -0.0093  0.1975   902.5925  0.109579 -378.778292 -378.771515 -378.770571 -378.808820  26.680 -1449.855152 -1458.045399 -1465.749955 -1355.009677
4368      gdb_4369                 c1c(nc(cn1)O)N       3.78290    2.028660    1.321600   3.2469   65.22 -0.2141 -0.0285  0.1855   851.9335  0.098285 -394.846097 -394.839643 -394.838699 -394.876398  25.301 -1343.799228 -1351.302981 -1358.414540 -1255.188682
4369      gdb_4370                 c1nc(nc(n1)N)N       4.14753    2.033500    1.365170   2.2350   63.40 -0.2367 -0.0088  0.2279   833.5178  0.099262 -391.049543 -391.042612 -391.041668 -391.080314  26.005 -1310.588315 -1317.792118 -1324.903677 -1221.912508
4370      gdb_4371                   c1cnc(nc1N)O       3.96314    2.009070    1.333880   3.0127   63.59 -0.2290 -0.0137  0.2153   846.5854  0.098916 -394.862027 -394.855607 -394.854662 -394.892336  24.995 -1353.795447 -1361.320535 -1368.431467 -1265.189921
4371      gdb_4372                   c1cnc(cc1O)N       3.98789    1.844290    1.262330   2.8964   68.06 -0.2119  0.0018  0.2137   896.4680  0.109993 -378.792238 -378.785593 -378.784648 -378.822652  26.408 -1458.606392 -1466.879471 -1474.583399 -1363.689381
4372      gdb_4373                   c1cnc(nc1O)N       3.91717    2.021770    1.334190   1.4989   63.74 -0.2232 -0.0136  0.2096   845.1216  0.098887 -394.864229 -394.857817 -394.856873 -394.894525  25.017 -1355.177222 -1362.707330 -1369.818889 -1266.563538
4373      gdb_4374                   c1c(ncnc1O)N       4.26969    1.873290    1.302730   2.1384   63.54 -0.2344 -0.0076  0.2268   860.4022  0.098893 -394.861157 -394.854718 -394.853774 -394.891480  25.046 -1353.249514 -1360.762679 -1367.874239 -1264.652773
4374      gdb_4375                 c1nc(nc(n1)O)N       4.21691    2.033930    1.372120   1.3867   58.64 -0.2528 -0.0229  0.2299   813.0326  0.087171 -410.926454 -410.919802 -410.918858 -410.957679  24.015 -1245.619798 -1252.110123 -1258.628687 -1163.966444
4375      gdb_4376                 c1cc(cc(c1)O)O       3.77747    1.827930    1.231840   2.2764   67.38 -0.2102  0.0075  0.2176   909.1037  0.108801 -382.610210 -382.603564 -382.602620 -382.640636  26.490 -1505.257294 -1513.530373 -1521.234928 -1410.708003
4376      gdb_4377                   c1c(cncc1O)O       3.89359    1.853220    1.255600   4.5157   63.76 -0.2218 -0.0170  0.2049   880.9753  0.097148 -398.654682 -398.648168 -398.647224 -398.685060  25.382 -1384.559703 -1392.026433 -1399.137992 -1296.357665
4377      gdb_4378                   c1c(ncnc1O)O       4.31714    1.881560    1.310430   0.2116   58.75 -0.2583 -0.0205  0.2378   838.1371  0.087010 -414.741166 -414.735196 -414.734251 -414.771222  23.050 -1290.225020 -1297.143934 -1303.661870 -1208.198298
4378      gdb_4379                 c1cc(nc(c1)O)O       3.70850    2.012370    1.304500   0.4018   63.59 -0.2198 -0.0126  0.2072   856.5485  0.098209 -398.684420 -398.678245 -398.677300 -398.714545  24.477 -1403.220566 -1410.900021 -1418.010953 -1314.859768
4379      gdb_4380                 c1c(nc(cn1)O)O       3.80777    2.038920    1.327890   2.6595   60.30 -0.2324 -0.0396  0.1928   830.1282  0.086207 -414.725756 -414.719684 -414.718740 -414.755847  23.565 -1280.555106 -1287.410015 -1293.928578 -1198.550348
4380      gdb_4381                   c1cnc(nc1O)O       3.92085    2.038740    1.341300   2.4027   58.71 -0.2486 -0.0273  0.2213   823.7481  0.086941 -414.740464 -414.734501 -414.733557 -414.770508  23.067 -1289.784509 -1296.707815 -1303.226379 -1207.750257
4381      gdb_4382                 c1nc(nc(n1)O)O       4.15023    2.067580    1.380060   2.7202   53.79 -0.2810 -0.0412  0.2398   791.4893  0.075665 -430.799201 -430.793428 -430.792483 -430.829182  21.710 -1178.038333 -1184.191687 -1190.116627 -1102.341923
4382      gdb_4383                CC1=CC=CC(=N)O1       3.57049    2.025430    1.302760   3.5777   74.36 -0.2077 -0.0417  0.1660   906.9683  0.119898 -362.707996 -362.700976 -362.700032 -362.739156  26.633 -1554.347951 -1563.274894 -1571.572445 -1453.521687
4383      gdb_4384               Cc1cccc(=O)[nH]1       3.62614    1.935070    1.271730   4.4436   72.35 -0.2108 -0.0340  0.1768   918.3309  0.121013 -362.746621 -362.739691 -362.738747 -362.777708  26.341 -1578.585486 -1587.568905 -1595.866456 -1477.713414
4384      gdb_4385                  Cc1cccc(=O)o1       3.61574    2.021220    1.306970   4.5242   68.80 -0.2303 -0.0537  0.1766   888.3413  0.107709 -382.612683 -382.605818 -382.604874 -382.643764  25.633 -1506.809124 -1514.944778 -1522.649333 -1412.670851
4385      gdb_4386                CC1=CC=NC(=N)O1       3.79073    2.039820    1.337160   4.4792   69.53 -0.2281 -0.0624  0.1657   875.7062  0.108157 -378.759480 -378.752514 -378.751570 -378.791003  25.522 -1438.050453 -1446.122101 -1453.826656 -1343.829349
4386      gdb_4387               Cc1ccnc(=O)[nH]1       3.82535    1.951560    1.302770   6.3928   67.53 -0.2336 -0.0533  0.1802   887.4296  0.109187 -378.797983 -378.791124 -378.790180 -378.829245  25.285 -1462.211432 -1470.350223 -1478.054779 -1367.826548
4387      gdb_4388                  Cc1ccnc(=O)o1       3.81554    2.032060    1.336880   5.9386   64.09 -0.2565 -0.0733  0.1832   859.0955  0.095683 -398.663579 -398.656725 -398.655781 -398.694980  24.735 -1390.142651 -1397.396027 -1404.507587 -1302.582555
4388      gdb_4389                CC1=CN=CC(=N)O1       3.66874    2.057270    1.328980   1.9357   70.60 -0.2258 -0.0669  0.1589   879.3165  0.108043 -378.747640 -378.740728 -378.739783 -378.778839  25.633 -1430.620746 -1438.726280 -1446.430208 -1336.196329
4389      gdb_4390               Cc1cncc(=O)[nH]1       3.72437    1.959970    1.294530   4.5409   68.80 -0.2259 -0.0564  0.1696   891.1494  0.109109 -378.788208 -378.781404 -378.780460 -378.819209  25.406 -1456.077531 -1464.250836 -1471.955391 -1361.528868
4390      gdb_4391                  Cc1cncc(=O)o1       3.70029    2.051570    1.330710   3.5539   65.20 -0.2475 -0.0785  0.1690   861.3318  0.095786 -398.652570 -398.645822 -398.644878 -398.683605  24.702 -1383.234404 -1390.554296 -1397.665856 -1295.444640
4391      gdb_4392                CC1=NC=CC(=N)O1       3.75295    2.043790    1.334130   2.0261   68.95 -0.2330 -0.0517  0.1813   875.8716  0.108215 -378.768194 -378.761256 -378.760312 -378.799439  25.623 -1443.518566 -1451.607785 -1459.312340 -1349.123015
4392      gdb_4393               Cc1[nH]c(=O)ccn1       3.82378    1.951130    1.302400   2.9030   67.05 -0.2393 -0.0436  0.1957   886.7301  0.109370 -378.804460 -378.797624 -378.796680 -378.835686  25.237 -1466.275807 -1474.429032 -1482.133587 -1371.868333
4393      gdb_4394                  Cc1nccc(=O)o1       3.80502    2.038720    1.338450   2.6193   63.47 -0.2595 -0.0644  0.1951   857.3515  0.095999 -398.671855 -398.665060 -398.664115 -398.703045  24.647 -1395.335915 -1402.626315 -1409.737247 -1307.643415
4394      gdb_4395                CC1=NC=NC(=N)N1       4.00960    1.973920    1.333730   3.3353   67.61 -0.2314 -0.0535  0.1779   874.2036  0.109913 -374.958329 -374.951364 -374.950420 -374.990005  25.223 -1401.954880 -1410.026528 -1417.731084 -1307.469595
4395      gdb_4396                CC1=NC=NC(=N)O1       3.98662    2.063770    1.371360   2.5544   63.81 -0.2565 -0.0727  0.1839   844.4523  0.096582 -394.822731 -394.815855 -394.814911 -394.854306  24.470 -1329.136853 -1336.375797 -1343.487356 -1241.325754
4396      gdb_4397               Cc1[nH]c(=O)ncn1       4.03682    1.971670    1.335700   5.1295   62.01 -0.2644 -0.0631  0.2012   855.8893  0.097557 -394.858933 -394.852141 -394.851197 -394.890448  24.213 -1351.853934 -1359.145588 -1366.257148 -1264.005184
4397      gdb_4398                  Cc1ncnc(=O)o1       4.01835    2.054400    1.370930   4.1879   58.54 -0.2875 -0.0845  0.2030   828.0192  0.084058 -414.725565 -414.718778 -414.717834 -414.757099  23.722 -1280.435252 -1286.841491 -1293.360055 -1199.335989
4398      gdb_4399                NC1=CC=CC(=N)O1       3.63060    2.072120    1.320440   4.6664   72.29 -0.1890 -0.0253  0.1637   871.2372  0.108979 -378.762269 -378.755450 -378.754506 -378.793013  26.665 -1439.800575 -1447.964467 -1455.669023 -1345.090642
4399      gdb_4400             c1cc([nH]c(=O)c1)N       3.69947    1.967970    1.286360   5.4369   69.66 -0.1962 -0.0199  0.1763   883.6522  0.110093 -378.797737 -378.791025 -378.790081 -378.828331  26.328 -1462.057064 -1470.288100 -1477.992655 -1367.253005
4400      gdb_4401                c1cc(oc(=O)c1)N       3.68695    2.061430    1.323070   5.2785   66.87 -0.2055 -0.0358  0.1697   853.2152  0.096748 -398.669423 -398.662740 -398.661796 -398.700053  25.797 -1393.809813 -1401.170494 -1408.282053 -1305.765908
4401      gdb_4402                NC1=CC=NC(=N)O1       3.85757    2.094680    1.358030   5.5615   67.38 -0.2093 -0.0388  0.1705   838.3976  0.097308 -394.819540 -394.812733 -394.811789 -394.850552  25.679 -1327.134472 -1334.416714 -1341.528273 -1238.970085
4402      gdb_4403               c1cnc(=O)[nH]c1N       3.91048    1.988530    1.319250   7.6746   64.84 -0.2189 -0.0330  0.1858   851.6643  0.098319 -394.852842 -394.846222 -394.845278 -394.883467  25.395 -1348.031777 -1355.431363 -1362.542922 -1259.624544
4403      gdb_4404                  c1cnc(=O)oc1N       3.89610    2.068040    1.351110   7.2508   61.96 -0.2309 -0.0483  0.1826   824.6886  0.084475 -414.725922 -414.718996 -414.718051 -414.757104  25.267 -1280.659273 -1286.978288 -1293.496224 -1199.339126
4404      gdb_4405                NC1=CN=CC(=N)O1       3.71692    2.103650    1.344650   4.8451   69.03 -0.2039 -0.0493  0.1546   844.1692  0.097013 -394.804084 -394.797368 -394.796424 -394.834823  25.707 -1317.435693 -1324.775038 -1331.886597 -1229.099996
4405      gdb_4406             c1c([nH]c(=O)cn1)N       3.79620    1.996760    1.310370   5.7156   66.55 -0.2095 -0.0439  0.1656   856.2540  0.098145 -394.838866 -394.832277 -394.831333 -394.869409  25.365 -1339.261711 -1346.680750 -1353.792309 -1250.803022
4406      gdb_4407                c1c(oc(=O)cn1)N       3.77147    2.097490    1.348710   5.0101   63.97 -0.2187 -0.0617  0.1570   825.6606  0.084700 -414.708686 -414.702104 -414.701160 -414.739290  24.898 -1269.843528 -1276.378406 -1282.896970 -1188.160681
4407      gdb_4408                NC1=NC=CC(=N)O1       3.84252    2.094310    1.356090   3.5932   66.47 -0.2136 -0.0313  0.1823   838.3941  0.097650 -394.829842 -394.823152 -394.822207 -394.860545  25.519 -1333.599070 -1340.954730 -1348.065662 -1245.240782
4408      gdb_4409               c1cnc([nH]c1=O)N       3.92762    1.987510    1.320970   4.1555   64.29 -0.2228 -0.0267  0.1962   850.3717  0.098847 -394.862770 -394.856282 -394.855338 -394.893227  25.039 -1354.261686 -1361.744103 -1368.855663 -1265.749031
4409      gdb_4410                  c1cnc(oc1=O)N       3.90647    2.083770    1.359100   3.7414   61.07 -0.2321 -0.0429  0.1892   820.2504  0.085250 -414.735888 -414.729180 -414.728235 -414.766747  24.728 -1286.913027 -1293.368840 -1299.886776 -1205.390196
4410      gdb_4411                NC1=NC=NC(=N)O1       4.08546    2.122090    1.396640   4.0922   61.33 -0.2382 -0.0452  0.1930   805.6176  0.086069 -410.889922 -410.883181 -410.882237 -410.921079  24.366 -1222.695639 -1229.130116 -1235.648680 -1140.999615
4411      gdb_4412             c1nc([nH]c(=O)n1)N       4.15302    2.013440    1.356550   6.6580   59.32 -0.2506 -0.0389  0.2117   818.4116  0.086949 -410.920972 -410.914460 -410.913516 -410.951614  24.215 -1242.179793 -1248.757970 -1255.276534 -1160.160602
4412      gdb_4413                c1nc(oc(=O)n1)N       4.12763    2.100240    1.391970   5.7828   56.11 -0.2653 -0.0577  0.2076   790.9731  0.073619 -430.794203 -430.787629 -430.786685 -430.825104  23.632 -1174.902043 -1180.552762 -1186.478329 -1099.782941
4413      gdb_4414                OC1=CC=CC(=N)O1       3.65711    2.077840    1.325020   2.4483   66.98 -0.2028 -0.0353  0.1675   850.4180  0.096678 -398.640469 -398.633963 -398.633018 -398.671030  25.177 -1375.640918 -1383.112667 -1390.223599 -1287.553714
4414      gdb_4415             c1cc([nH]c(=O)c1)O       3.72368    1.981420    1.293260   5.2097   64.49 -0.2076 -0.0256  0.1820   861.4221  0.097751 -398.676693 -398.670299 -398.669355 -398.707079  24.944 -1398.371804 -1405.913834 -1413.025394 -1310.174786
4415      gdb_4416                c1cc(oc(=O)c1)O       3.71457    2.065160    1.327260   3.0826   61.64 -0.2223 -0.0481  0.1742   832.8449  0.084628 -418.547386 -418.541089 -418.540145 -418.577799  24.073 -1329.501436 -1336.215782 -1342.734346 -1248.058925
4416      gdb_4417                OC1=CC=NC(=N)O1       3.88190    2.100830    1.363130   3.0659   62.28 -0.2261 -0.0534  0.1727   818.0857  0.085329 -414.696069 -414.689769 -414.688824 -414.726735  23.719 -1261.926247 -1268.638083 -1275.156019 -1180.282306
4417      gdb_4418                  c1cnc(=O)oc1O       3.92480    2.064370    1.352820   4.5991   57.19 -0.2507 -0.0655  0.1852   806.1477  0.072646 -434.601830 -434.595533 -434.594589 -434.632442  23.235 -1215.061364 -1220.886530 -1226.812098 -1140.121102
4418      gdb_4419                OC1=CN=CC(=N)N1       3.78204    2.018410    1.316050   3.0597   66.92 -0.1999 -0.0412  0.1587   852.7141  0.098025 -394.814053 -394.807590 -394.806646 -394.844522  25.079 -1323.691330 -1331.189435 -1338.300994 -1235.186206
4419      gdb_4420                OC1=CN=CC(=N)O1       3.74171    2.110110    1.349220   3.2575   63.57 -0.2193 -0.0600  0.1593   823.6715  0.084652 -414.680883 -414.674458 -414.673514 -414.711457  24.270 -1252.396895 -1259.030293 -1265.548856 -1170.695223
4420      gdb_4421                c1c(oc(=O)cn1)O       3.79611    2.102390    1.353040   2.6672   58.59 -0.2374 -0.0750  0.1625   805.6569  0.072551 -434.584985 -434.578796 -434.577852 -434.615363  23.168 -1204.490975 -1210.383912 -1216.309480 -1129.403876
4421      gdb_4422                OC1=NC=CC(=N)N1       3.92046    2.011680    1.329490   1.7429   64.83 -0.2128 -0.0263  0.1865   846.3707  0.099205 -394.841304 -394.835080 -394.834136 -394.871600  24.226 -1340.791578 -1348.439657 -1355.551217 -1252.177894
4422      gdb_4423                OC1=NC=CC(=N)O1       3.90408    2.095040    1.363400   2.4227   61.38 -0.2308 -0.0440  0.1868   818.2583  0.085896 -414.706337 -414.700173 -414.699229 -414.736709  23.408 -1268.369509 -1275.166686 -1281.685250 -1186.541080
4423      gdb_4424                  c1cnc(oc1=O)O       3.97092    2.081460    1.365630   3.6725   56.03 -0.2546 -0.0585  0.1960   800.8920  0.073679 -434.610401 -434.604380 -434.603436 -434.640687  22.453 -1220.439744 -1226.438103 -1232.363670 -1145.294914
4424      gdb_4425                OC1=NC=NC(=N)N1       4.15642    2.030380    1.364050   3.2243   60.05 -0.2345 -0.0423  0.1922   814.8301  0.087606 -410.900176 -410.894074 -410.893130 -410.930527  23.053 -1229.130116 -1235.965572 -1242.484135 -1146.928320
4425      gdb_4426                OC1=NC=NC(=N)O1       4.15220    2.118930    1.402970   3.3327   56.49 -0.2575 -0.0628  0.1946   786.7154  0.074431 -430.762817 -430.756789 -430.755845 -430.793321  22.121 -1155.207046 -1161.200384 -1167.125952 -1079.838823
4426      gdb_4427                OC1=NC=NC(=O)O1       4.31151    1.640450    1.188320   3.3080   53.26 -0.2816 -0.0809  0.2007   883.6845  0.060514 -450.668952 -450.661901 -450.660957 -450.701640  23.542 -1108.576852 -1113.039696 -1118.372268 -1041.316673
4427      gdb_4428          Cc1c([nH]c(=O)[nH]1)C       3.45482    1.799200    1.200760   4.2163   68.63 -0.1832  0.0473  0.2305   980.0706  0.130893 -379.998997 -379.990711 -379.989767 -380.031366  30.098 -1588.006906 -1597.027348 -1605.917895 -1480.945713
4428      gdb_4429               CC1=C(C)OC(=N)N1       3.41620    1.861830    1.223420   3.8575   70.21 -0.1827  0.0392  0.2219   973.5649  0.129958 -379.964412 -379.956020 -379.955076 -379.997196  30.130 -1566.304507 -1575.258433 -1584.148981 -1459.503730
4429      gdb_4430               CC1=C(C)OC(=N)O1       3.38926    1.933840    1.250460   4.3565   65.87 -0.2097  0.0270  0.2367   945.7439  0.118015 -399.837637 -399.829883 -399.828939 -399.869566  28.208 -1499.022992 -1507.488716 -1515.786268 -1398.423259
4430      gdb_4431             Cc1c(oc(=O)[nH]1)C       3.44007    1.864530    1.227640   5.1495   64.65 -0.2052  0.0328  0.2380   952.2815  0.118490 -399.873418 -399.865485 -399.864540 -399.905521  28.587 -1521.475892 -1529.829291 -1538.126215 -1420.985345
4431      gdb_4432                Cc1c(oc(=O)o1)C       3.41118    1.937690    1.255050   5.2013   60.67 -0.2310  0.0198  0.2508   925.1570  0.106176 -419.746827 -419.739287 -419.738343 -419.778632  26.965 -1454.309838 -1462.021296 -1469.725852 -1360.369859
4432      gdb_4433          Cc1c([nH]c(=O)[nH]1)N       3.52735    1.813090    1.211870   4.9204   64.81 -0.1762  0.0529  0.2291   950.1321  0.119893 -396.041859 -396.033672 -396.032728 -396.074053  29.861 -1466.299025 -1474.492410 -1482.789962 -1365.505392
4433      gdb_4434             Cc1c([nH]c(=O)o1)N       3.49496    1.886020    1.239330   5.6601   61.02 -0.1962  0.0411  0.2373   922.1120  0.107639 -415.916309 -415.908557 -415.907613 -415.948135  28.233 -1399.786209 -1407.364008 -1415.068563 -1305.499217
4434      gdb_4435               CC1=C(N)OC(=N)N1       3.53263    1.860120    1.235980   3.0870   66.24 -0.1841  0.0387  0.2228   944.0152  0.119235 -396.010767 -396.002648 -396.001704 -396.043053  29.684 -1446.788515 -1455.024571 -1463.322123 -1346.052613
4435      gdb_4436               CC1=C(N)OC(=N)O1       3.49553    1.934060    1.263410   4.1106   62.02 -0.2114  0.0259  0.2372   916.3842  0.107142 -415.883331 -415.875765 -415.874820 -415.914991  27.845 -1379.092217 -1386.786732 -1394.490660 -1284.701058
4436      gdb_4437             Cc1c(oc(=O)[nH]1)N       3.56082    1.862330    1.240380   4.1842   60.71 -0.2073  0.0320  0.2393   922.6962  0.107663 -415.919852 -415.912126 -415.911182 -415.951648  28.180 -1402.009473 -1409.603587 -1417.308143 -1307.703656
4437      gdb_4438                Cc1c(oc(=O)o1)N       3.52234    1.936580    1.267980   4.6292   56.85 -0.2336  0.0184  0.2520   895.8657  0.095263 -435.792697 -435.785333 -435.784389 -435.824246  26.628 -1334.489505 -1341.422224 -1348.533784 -1246.766257
4438      gdb_4439               CC1=C(O)NC(=N)O1       3.52008    1.884810    1.242070   3.0933   62.47 -0.1890  0.0390  0.2279   921.4255  0.106744 -415.882519 -415.874793 -415.873848 -415.914214  28.535 -1378.582680 -1386.176794 -1393.880722 -1284.213484
4439      gdb_4440          Cc1c([nH]c(=O)[nH]1)O       3.59257    1.810180    1.217230   3.7422   60.74 -0.1856  0.0445  0.2301   928.9915  0.107062 -415.918064 -415.910047 -415.909103 -415.950091  29.034 -1400.887487 -1408.298996 -1416.003551 -1306.726624
4440      gdb_4441               CC1=C(O)OC(=N)O1       3.50842    1.957460    1.268740   3.7274   58.24 -0.2077  0.0364  0.2441   894.7195  0.094399 -435.757674 -435.750215 -435.749271 -435.789288  27.040 -1312.512257 -1319.385363 -1326.496923 -1224.829797
4441      gdb_4442             Cc1c(oc(=O)[nH]1)O       3.57587    1.884100    1.244720   3.7963   56.86 -0.1980  0.0458  0.2438   901.4069  0.094678 -435.795216 -435.787395 -435.786451 -435.827306  27.623 -1336.070200 -1342.716148 -1349.827707 -1248.686434
4442      gdb_4443        c1(c([nH]c(=O)[nH]1)N)N       3.66246    1.811820    1.224480   4.2733   61.00 -0.1741  0.0586  0.2326   919.4747  0.109297 -412.086418 -412.078570 -412.077626 -412.118111  29.287 -1345.656027 -1353.172958 -1360.877513 -1250.925386
4443      gdb_4444               NC1=C(N)OC(=N)N1       3.59914    1.884260    1.249730   3.6793   62.61 -0.1779  0.0516  0.2294   912.1272  0.109143 -412.055091 -412.047561 -412.046617 -412.086404  28.776 -1325.998053 -1333.714531 -1341.419087 -1231.028958
4444      gdb_4445               NC1=C(N)OC(=N)O1       3.58365    1.954840    1.276360   4.2697   58.62 -0.1952  0.0443  0.2395   885.3910  0.096587 -431.928510 -431.921244 -431.920300 -431.959721  27.376 -1258.838275 -1265.831863 -1272.943422 -1170.542738
4445      gdb_4446           c1(c(oc(=O)[nH]1)N)N       3.63596    1.883120    1.252950   4.7883   57.18 -0.1949  0.0443  0.2392   891.6192  0.097209 -431.964054 -431.956689 -431.955744 -431.995313  27.581 -1281.142455 -1288.073919 -1295.184851 -1192.877039
4446      gdb_4447              c1(c(oc(=O)o1)N)N       3.60802    1.958970    1.280920   5.2260   53.51 -0.2102  0.0380  0.2482   864.9687  0.084719 -451.838037 -451.830983 -451.830039 -451.869106  26.194 -1214.336592 -1220.574658 -1227.093222 -1132.689513
4447      gdb_4448        c1(c([nH]c(=O)[nH]1)O)N       3.64130    1.831710    1.229160   4.5532   56.94 -0.1789  0.0461  0.2251   898.6122  0.096363 -431.960013 -431.952291 -431.951346 -431.991595  28.526 -1278.606691 -1285.314135 -1292.425067 -1190.543960
4448      gdb_4449           c1(c([nH]c(=O)o1)O)N       3.70026    1.887860    1.258580   4.5218   52.89 -0.2005  0.0450  0.2456   870.0679  0.084720 -451.841066 -451.833928 -451.832984 -451.872205  26.547 -1216.237316 -1222.422673 -1228.941236 -1134.634163
4449      gdb_4450               NC1=C(O)OC(=N)N1       3.59558    1.904530    1.254780   3.5804   58.36 -0.1787  0.0478  0.2266   891.2549  0.096153 -431.927149 -431.919633 -431.918689 -431.958557  28.094 -1257.984235 -1264.820946 -1271.932505 -1169.812318
4450      gdb_4451               NC1=C(O)OC(=N)O1       3.54503    1.979550    1.279860   2.6630   54.43 -0.2067  0.0412  0.2480   866.3575  0.083302 -451.801770 -451.794347 -451.793403 -451.833462  26.880 -1191.578723 -1197.585239 -1204.103802 -1110.322582
4451      gdb_4452           c1(c(oc(=O)[nH]1)O)N       3.60408    1.902770    1.253730   4.1263   52.32 -0.1962  0.0461  0.2423   873.6376  0.083364 -451.837298 -451.829277 -451.828333 -451.870731  27.537 -1213.872862 -1219.504128 -1226.022692 -1133.709215
4452      gdb_4453              c1(c(oc(=O)o1)O)N       3.57140    1.983280    1.284100   3.2353   49.38 -0.2232  0.0340  0.2573   846.1286  0.071492 -471.711417 -471.704208 -471.703264 -471.743015  25.652 -1147.152340 -1152.404591 -1158.330158 -1072.574778
4453      gdb_4454        c1(c([nH]c(=O)[nH]1)O)O       3.68690    1.841040    1.233590   4.2061   52.55 -0.1812  0.0372  0.2184   877.0706  0.083785 -451.835525 -451.827995 -451.827051 -451.866952  27.669 -1212.760289 -1218.699662 -1225.218225 -1131.337859
4454      gdb_4455                Cc1cc([nH]c1C)N       3.47785    1.677300    1.152300   1.4567   77.05 -0.1709  0.0581  0.2290  1051.7221  0.153964 -344.029965 -344.020897 -344.019952 -344.063644  32.605 -1743.772837 -1754.080300 -1764.156212 -1624.418743
4455      gdb_4456                   Cc1cc(oc1C)N       3.47908    1.747250    1.181860   1.3325   73.53 -0.1733  0.0465  0.2198  1017.9641  0.141659 -363.905498 -363.896893 -363.895949 -363.938300  31.278 -1677.939613 -1687.649060 -1697.132603 -1564.772758
4456      gdb_4457                Cc1cc([nH]c1C)O       3.49216    1.692720    1.156460   0.7328   72.47 -0.1708  0.0656  0.2364  1025.3624  0.141382 -363.908786 -363.899956 -363.899012 -363.942002  31.893 -1680.002863 -1689.571120 -1699.054664 -1567.095796
4457      gdb_4458                 Cc1c(oc(n1)N)C       3.45027    1.843810    1.221310   1.6848   68.94 -0.1935  0.0377  0.2312   978.8623  0.130700 -379.976720 -379.968525 -379.967580 -380.008978  29.895 -1574.027888 -1583.105433 -1591.995353 -1466.897041
4458      gdb_4459              Cc1c(nc([nH]1)O)C       3.48581    1.784960    1.198040   2.0457   68.11 -0.1898  0.0558  0.2456   984.6806  0.130761 -379.981435 -379.973197 -379.972253 -380.013840  30.040 -1576.986593 -1586.037155 -1594.927703 -1469.947990
4459      gdb_4460                 Cc1c(oc(n1)O)C       3.46944    1.854270    1.226830   0.8493   64.20 -0.2090  0.0323  0.2413   955.7602  0.118567 -399.854497 -399.846661 -399.845717 -399.886521  28.383 -1509.602794 -1518.017062 -1526.314614 -1409.062674
4460      gdb_4461              Cc1c(cc([nH]1)N)N       3.59985    1.677770    1.162240   1.2195   73.17 -0.1645  0.0573  0.2218  1020.8803  0.143051 -360.073210 -360.064202 -360.063258 -360.106823  32.366 -1622.305293 -1631.761226 -1641.244769 -1509.287157
4461      gdb_4462                 Cc1c(cc(o1)N)N       3.52808    1.770130    1.191260   2.3044   70.03 -0.1627  0.0520  0.2147   986.6914  0.130776 -379.949118 -379.940642 -379.939698 -379.981676  31.093 -1556.707384 -1565.608600 -1574.499147 -1449.764791
4462      gdb_4463              Cc1c(cc([nH]1)O)N       3.56751    1.707800    1.165640   1.1426   68.88 -0.1579  0.0715  0.2295   994.1751  0.130363 -379.952009 -379.943238 -379.942293 -379.984810  31.852 -1558.521513 -1567.237613 -1576.127533 -1451.731404
4463      gdb_4464                 Cc1c(nc(o1)N)N       3.49111    1.874460    1.232320   0.7336   65.51 -0.1742  0.0420  0.2162   947.7313  0.119851 -396.023404 -396.015273 -396.014329 -396.055627  29.701 -1454.718347 -1462.946872 -1471.244424 -1353.942911
4464      gdb_4465              Cc1c(nc([nH]1)O)N       3.57062    1.801180    1.209140   1.6956   64.48 -0.1698  0.0576  0.2275   953.6595  0.119841 -396.027821 -396.019584 -396.018640 -396.060207  29.908 -1457.490054 -1465.652064 -1473.949615 -1356.816903
4465      gdb_4466                 Cc1c(nc(o1)O)N       3.51206    1.884970    1.237930   1.6247   60.81 -0.1858  0.0378  0.2235   924.8256  0.107684 -415.900900 -415.893118 -415.892174 -415.932912  28.218 -1390.116923 -1397.675896 -1405.380452 -1295.946647
4466      gdb_4467                Cc1cc([nH]c1N)O       3.59321    1.694950    1.167180   0.4033   67.99 -0.1719  0.0677  0.2396   995.8641  0.130622 -379.953488 -379.944877 -379.943933 -379.986192  31.502 -1559.449599 -1568.266100 -1577.156648 -1452.598621
4467      gdb_4468              Cc1c([nH]c(n1)O)N       3.56682    1.791280    1.209080   1.5972   63.63 -0.1913  0.0569  0.2482   955.3185  0.119863 -396.025559 -396.017437 -396.016493 -396.057840  29.708 -1456.070629 -1464.304802 -1472.602353 -1355.331589
4468      gdb_4469                   Cc1cc(oc1N)N       3.59938    1.746410    1.193850   1.8550   69.54 -0.1748  0.0455  0.2204   988.2302  0.130878 -379.951584 -379.943241 -379.942297 -379.983880  30.899 -1558.254822 -1567.239496 -1576.130043 -1451.147820
4469      gdb_4470                 Cc1c(oc(n1)N)N       3.55778    1.844750    1.233670   2.6026   65.04 -0.1953  0.0367  0.2320   949.2501  0.119853 -396.022259 -396.014302 -396.013357 -396.054099  29.562 -1453.999849 -1462.337561 -1470.634485 -1352.984078
4470      gdb_4471                   Cc1cc(oc1N)O       3.61567    1.754240    1.197550   1.8720   64.71 -0.1876  0.0410  0.2285   964.5611  0.118333 -399.829792 -399.821686 -399.820742 -399.861860  29.877 -1494.100184 -1502.345025 -1510.642576 -1393.587675
4471      gdb_4472                 Cc1c(oc(n1)O)N       3.57602    1.851860    1.237580   3.6785   60.34 -0.2118  0.0292  0.2410   927.0817  0.107329 -415.896971 -415.889255 -415.888311 -415.928671  28.362 -1387.651440 -1395.251829 -1402.956384 -1293.285381
4472      gdb_4473              Cc1c(cc([nH]1)N)O       3.62868    1.689150    1.166280   1.9917   69.30 -0.1652  0.0553  0.2205   998.4169  0.130261 -379.952369 -379.943400 -379.942456 -379.986073  31.713 -1558.747416 -1567.339269 -1576.229817 -1452.523948
4473      gdb_4474                 Cc1c(cc(o1)N)O       3.58901    1.769360    1.195660   2.3981   65.96 -0.1688  0.0469  0.2157   965.0547  0.118007 -399.826876 -399.818425 -399.817481 -399.859562  30.328 -1492.270368 -1500.298718 -1508.596269 -1392.145659
4474      gdb_4475              Cc1c(cc([nH]1)O)O       3.63877    1.706180    1.170100   1.7887   64.74 -0.1637  0.0669  0.2306   972.2789  0.117515 -399.830898 -399.822059 -399.821115 -399.864518  31.124 -1494.794209 -1502.579086 -1510.876637 -1395.255594
4475      gdb_4476              Cc1c(nc([nH]1)N)O       3.59225    1.797310    1.209870   2.9387   65.35 -0.1709  0.0497  0.2206   956.3077  0.119864 -396.027919 -396.019748 -396.018804 -396.060008  29.967 -1457.551550 -1465.754975 -1474.052526 -1356.692028
4476      gdb_4477                 Cc1c(nc(o1)N)O       3.54077    1.880410    1.239040   2.0378   61.55 -0.1843  0.0368  0.2211   925.6820  0.107610 -415.903644 -415.895895 -415.894951 -415.935334  28.514 -1391.838807 -1399.418489 -1407.123044 -1297.466474
4477      gdb_4478              Cc1c(nc([nH]1)O)O       3.61312    1.811450    1.215700   1.6176   60.53 -0.1780  0.0565  0.2345   931.3790  0.107576 -415.909020 -415.901174 -415.900230 -415.940818  28.797 -1395.212296 -1402.731109 -1410.435664 -1300.907733
4478      gdb_4479                 Cc1c(nc(o1)O)O       3.56561    1.889360    1.244570   1.1138   56.88 -0.1979  0.0318  0.2297   903.0220  0.095405 -435.780618 -435.773197 -435.772253 -435.812120  27.032 -1326.909824 -1333.806775 -1340.918335 -1239.157083
4479      gdb_4480                Cc1cc([nH]c1O)N       3.62774    1.687640    1.166420   0.6403   68.38 -0.1666  0.0608  0.2275  1000.8816  0.130196 -379.952436 -379.943471 -379.942527 -379.986558  31.609 -1558.789459 -1567.383823 -1576.274370 -1452.828290
4480      gdb_4481                Cc1cc([nH]c1O)O       3.64466    1.700120    1.171490   1.3035   64.06 -0.1706  0.0627  0.2333   974.2079  0.117622 -399.829858 -399.821265 -399.820321 -399.862572  30.920 -1494.141600 -1502.080843 -1510.378395 -1394.034461
4481      gdb_4482              Cc1c([nH]c(n1)O)O       3.60457    1.799730    1.213490   2.0319   59.97 -0.1903  0.0534  0.2438   933.7404  0.106961 -415.901171 -415.893143 -415.892199 -415.933335  29.018 -1390.286978 -1397.691584 -1405.396139 -1296.212083
4482      gdb_4483                   Cc1cc(oc1O)N       3.65653    1.739030    1.194830   1.8198   64.93 -0.1853  0.0384  0.2237   971.3419  0.117992 -399.828048 -399.819631 -399.818687 -399.860879  30.028 -1493.005808 -1501.055494 -1509.353045 -1392.972089
4483      gdb_4484                Cc1cc([nH]c1C)C       3.44773    1.656930    1.142940   1.7494   81.14 -0.1812  0.0517  0.2330  1086.5324  0.164733 -327.985786 -327.976512 -327.975568 -328.020156  32.913 -1864.654289 -1875.721665 -1886.391200 -1739.356429
4484      gdb_4485                   Cc1cc(oc1C)C       3.45687    1.712710    1.170230   0.3628   76.96 -0.1968  0.0313  0.2280  1054.9627  0.152466 -347.859515 -347.850706 -347.849762 -347.892842  31.413 -1797.689038 -1808.159653 -1818.236193 -1678.474251
4485      gdb_4486                Cc1cc([nH]c1N)C       3.54441    1.660510    1.153890   0.9041   76.66 -0.1827  0.0561  0.2388  1056.6023  0.153985 -344.030871 -344.021793 -344.020849 -344.064632  32.488 -1744.341361 -1754.642548 -1764.719088 -1625.038722
4486      gdb_4487                   Cc1cc(oc1N)C       3.57696    1.712760    1.182500   0.8191   72.94 -0.1991  0.0300  0.2291  1024.8989  0.141536 -363.905496 -363.896818 -363.895874 -363.938725  31.077 -1677.938358 -1687.601997 -1697.085540 -1565.039449
4487      gdb_4488                Cc1cc([nH]c1O)C       3.59106    1.672860    1.157650   0.6448   72.90 -0.1696  0.0600  0.2296  1034.0912  0.141152 -363.908814 -363.899815 -363.898871 -363.942672  31.927 -1680.020433 -1689.482641 -1698.966185 -1567.516227
4488      gdb_4489              Cc1cc(c([nH]1)C)N       3.56746    1.659230    1.153020   1.4918   77.39 -0.1697  0.0517  0.2213  1055.0817  0.153892 -344.028968 -344.019823 -344.018879 -344.062837  32.674 -1743.147211 -1753.406356 -1763.482895 -1623.912343
4489      gdb_4490                 Cc1cc(c(o1)C)N       3.51144    1.733350    1.179600   1.3324   73.59 -0.1791  0.0345  0.2136  1023.4238  0.141601 -363.902896 -363.894235 -363.893291 -363.935925  31.200 -1676.306835 -1685.981141 -1695.464685 -1563.282424
4490      gdb_4491                 Cc1cc(c(o1)N)N       3.66207    1.729610    1.193140   1.0518   69.62 -0.1793  0.0339  0.2132   992.4603  0.131229 -379.950489 -379.942295 -379.941351 -379.982627  30.549 -1557.567699 -1566.645872 -1575.536420 -1450.361552
4491      gdb_4492              Cc1cc(c([nH]1)O)N       3.67844    1.679460    1.167410   1.1412   69.19 -0.1640  0.0547  0.2188  1002.9606  0.130441 -379.950357 -379.941679 -379.940735 -379.983116  31.595 -1557.484868 -1566.259326 -1575.149874 -1450.668404
4492      gdb_4493                 Cc1cc(c(o1)O)N       3.69240    1.739220    1.197240   0.3784   65.47 -0.1785  0.0344  0.2129   971.8001  0.118336 -399.825042 -399.816864 -399.815920 -399.857266  29.841 -1491.119516 -1499.319176 -1507.616728 -1390.704899
4493      gdb_4494              Cc1cc(c([nH]1)C)O       3.59632    1.670210    1.156970   1.6954   73.46 -0.1712  0.0496  0.2208  1032.4879  0.141147 -363.908160 -363.899089 -363.898145 -363.941976  32.008 -1679.610042 -1689.027070 -1698.510613 -1567.079481
4494      gdb_4495                 Cc1cc(c(o1)C)O       3.57403    1.732570    1.184100   1.6780   69.55 -0.1875  0.0286  0.2160  1001.5769  0.128804 -383.780570 -383.771921 -383.770977 -383.813824  30.426 -1611.817107 -1620.610391 -1629.500938 -1505.671450
4495      gdb_4496              Cc1cc(c([nH]1)N)O       3.64267    1.684090    1.167120   0.8037   68.84 -0.1731  0.0542  0.2273  1003.1941  0.130511 -379.952367 -379.943554 -379.942609 -379.985664  31.500 -1558.746161 -1567.435906 -1576.325826 -1452.267297
4496      gdb_4497                 Cc1cc(c(o1)N)O       3.70821    1.733260    1.195790   0.8152   66.09 -0.1738  0.0369  0.2107   971.5680  0.118104 -399.823894 -399.815554 -399.814609 -399.856472  30.002 -1490.399136 -1498.497140 -1506.794064 -1390.206656
4497      gdb_4498              Cc1cc(c([nH]1)O)O       3.77509    1.677250    1.172750   1.2954   64.97 -0.1677  0.0576  0.2253   980.3750  0.118091 -399.828661 -399.820309 -399.819365 -399.860964  30.592 -1493.390471 -1501.480945 -1509.778496 -1393.025427
4498      gdb_4499                 Cc1c(oc(n1)C)C       3.42617    1.799830    1.206490   1.4563   72.50 -0.2156  0.0177  0.2333  1016.8696  0.141139 -363.925802 -363.917209 -363.916264 -363.958937  30.221 -1690.680556 -1700.397533 -1709.880449 -1577.722661
4499      gdb_4500                 Cc1c(oc(n1)C)N       3.53180    1.801810    1.218980   2.2307   68.50 -0.2185  0.0164  0.2349   987.0249  0.130197 -379.970881 -379.962442 -379.961498 -380.003764  29.920 -1570.363863 -1579.288296 -1588.178843 -1463.625209
4500      gdb_4501              Cc1c([nH]c(n1)C)O       3.54520    1.762270    1.194630   2.3466   68.71 -0.1858  0.0488  0.2347   994.4398  0.129949 -379.972367 -379.963729 -379.962785 -380.005570  30.545 -1571.296341 -1580.095900 -1588.986447 -1464.758491
4501      gdb_4502                 Cc1c(nc(o1)C)N       3.47361    1.827280    1.217560   1.4447   69.26 -0.1888  0.0189  0.2077   985.3920  0.130256 -379.972291 -379.963749 -379.962805 -380.005471  30.018 -1571.248651 -1580.108450 -1588.998998 -1464.696367
4502      gdb_4503                 Cc1nc(c(o1)N)N       3.66294    1.811640    1.231630   1.2230   65.66 -0.1895  0.0265  0.2160   954.9415  0.119834 -396.016535 -396.008445 -396.007501 -396.048743  29.318 -1450.407987 -1458.662241 -1466.959792 -1349.623139
4503      gdb_4504              Cc1[nH]c(c(n1)N)O       3.75723    1.750190    1.210630   1.3549   64.75 -0.1855  0.0471  0.2326   961.5515  0.120093 -396.020784 -396.012782 -396.011838 -396.052865  29.418 -1453.074273 -1461.383747 -1469.681299 -1352.209731
4504      gdb_4505                 Cc1nc(c(o1)O)N       3.61531    1.841250    1.235470   0.8794   61.34 -0.1888  0.0188  0.2076   933.8056  0.106968 -415.892007 -415.884026 -415.883082 -415.924180  28.659 -1384.536485 -1391.970584 -1399.675140 -1290.467238
4505      gdb_4506              Cc1c(nc([nH]1)C)O       3.56527    1.762990    1.197280   2.8426   69.27 -0.1833  0.0352  0.2186   992.6438  0.130486 -379.979692 -379.971214 -379.970269 -380.012918  30.166 -1575.892845 -1584.792805 -1593.682725 -1469.369427
4506      gdb_4507                 Cc1c(nc(o1)C)O       3.52196    1.833460    1.224150   0.8878   65.35 -0.2017  0.0122  0.2139   963.1740  0.118049 -399.852473 -399.844332 -399.843388 -399.885125  28.775 -1508.332716 -1516.555594 -1524.853145 -1408.186672
4507      gdb_4508              Cc1[nH]c(c(n1)O)N       3.59519    1.781410    1.207800   1.7631   64.62 -0.1857  0.0392  0.2249   963.2841  0.119755 -396.023448 -396.015148 -396.014204 -396.056457  29.707 -1454.745957 -1462.868434 -1471.165985 -1354.463744
4508      gdb_4509                 Cc1nc(c(o1)N)O       3.55821    1.852140    1.235630   1.9320   61.32 -0.2045  0.0118  0.2162   934.2451  0.107167 -415.895417 -415.887535 -415.886591 -415.927584  28.473 -1386.676291 -1394.172513 -1401.877069 -1292.603279
4509      gdb_4510              Cc1[nH]c(c(n1)O)O       3.65505    1.789710    1.210500   1.6334   61.11 -0.1727  0.0419  0.2146   941.1075  0.106650 -415.897901 -415.889571 -415.888627 -415.930576  29.454 -1388.235023 -1395.450122 -1403.154677 -1294.480786
4510      gdb_4511            c1(c(nc([nH]1)O)N)N       3.62871    1.815770    1.220080   1.7753   60.15 -0.1692  0.0645  0.2337   924.0532  0.109129 -412.071908 -412.064012 -412.063068 -412.103591  29.565 -1336.550872 -1344.037682 -1351.742237 -1241.813956
4511      gdb_4512               c1(c(oc(n1)O)N)N       3.64953    1.881130    1.251540   1.2754   57.12 -0.1865  0.0395  0.2260   894.3733  0.097292 -431.948407 -431.941150 -431.940206 -431.979466  27.594 -1271.323821 -1278.323057 -1285.434616 -1182.932904
4512      gdb_4513              c1c(c([nH]c1O)N)O       3.68614    1.719520    1.179880   1.6675   60.16 -0.1651  0.0685  0.2336   943.5480  0.106947 -415.874637 -415.866146 -415.865201 -415.907162  30.663 -1373.636654 -1380.750723 -1388.454651 -1279.788290
4513      gdb_4514            c1(c(nc([nH]1)O)O)N       3.64727    1.828530    1.225910   0.4737   56.01 -0.1802  0.0607  0.2409   902.6272  0.096888 -431.952627 -431.945029 -431.944084 -431.984066  28.332 -1273.971909 -1280.757164 -1287.868096 -1185.819445
4514      gdb_4515               c1(c(nc(o1)O)O)N       3.60969    1.905930    1.255910   0.9919   53.16 -0.2007  0.0316  0.2323   874.4932  0.084609 -451.824750 -451.817659 -451.816715 -451.855711  26.673 -1205.998879 -1212.213729 -1218.732292 -1124.284030
4515      gdb_4516              c1c(c([nH]c1O)O)N       3.72132    1.715060    1.180650   0.5265   60.51 -0.1588  0.0619  0.2208   942.9464  0.107097 -415.872417 -415.864174 -415.863230 -415.904386  30.500 -1372.243584 -1379.513276 -1387.217831 -1278.046325
4516      gdb_4517            c1(c([nH]c(n1)O)O)N       3.66402    1.822780    1.223720   1.1873   56.41 -0.1691  0.0576  0.2267   902.8649  0.096397 -431.946686 -431.938945 -431.938001 -431.978235  28.682 -1270.243878 -1276.939399 -1284.050959 -1182.160440
4517      gdb_4518               c1(c(oc(n1)O)O)N       3.64979    1.896120    1.254330   2.2763   52.86 -0.1870  0.0363  0.2233   874.5187  0.084126 -451.817343 -451.810032 -451.809088 -451.848531  27.043 -1201.350920 -1207.427717 -1213.946281 -1119.778515
4518      gdb_4519                 c1c(c(oc1N)N)N       3.68040    1.764700    1.204470   2.3309   66.12 -0.1632  0.0518  0.2150   956.0700  0.120444 -395.996906 -395.988926 -395.987982 -396.028585  30.419 -1438.090613 -1446.413893 -1454.711444 -1336.973813
4519      gdb_4520              c1c(c([nH]c1N)O)N       3.71124    1.699870    1.177190   1.1345   65.15 -0.1582  0.0570  0.2152   968.4704  0.119785 -395.994234 -395.985815 -395.984870 -396.026522  31.154 -1436.413909 -1444.461712 -1452.758636 -1335.679262
4520      gdb_4521                 c1c(c(oc1N)O)N       3.70852    1.774110    1.208500   1.2881   61.68 -0.1635  0.0506  0.2141   935.7493  0.107649 -415.870361 -415.862434 -415.861490 -415.902095  29.600 -1370.953425 -1378.421410 -1386.125965 -1276.608702
4521      gdb_4522              c1c(c([nH]c1N)N)O       3.67807    1.702770    1.176230   1.6531   64.69 -0.1659  0.0610  0.2269   969.3354  0.119668 -395.996174 -395.987517 -395.986573 -396.029046  31.251 -1437.631277 -1445.529732 -1453.827284 -1337.263095
4522      gdb_4523                 c1c(c(oc1N)N)O       3.68328    1.775450    1.207440   2.3920   61.49 -0.1698  0.0496  0.2194   936.0040  0.107114 -415.869946 -415.861655 -415.860710 -415.902353  30.122 -1370.693009 -1377.932580 -1385.636508 -1276.770599
4523      gdb_4524              c1c(c([nH]c1N)O)O       3.82074    1.688960    1.181680   1.6445   60.40 -0.1689  0.0582  0.2270   947.8956  0.107158 -415.872429 -415.864136 -415.863191 -415.905043  30.216 -1372.251114 -1379.489430 -1387.193358 -1278.458599
4524      gdb_4525                 c1c(c(oc1N)O)O       3.67779    1.792090    1.211110   2.6128   57.68 -0.1699  0.0466  0.2166   915.5449  0.094434 -435.744657 -435.736564 -435.735620 -435.776878  29.128 -1304.343972 -1310.819238 -1317.930797 -1217.042410
4525      gdb_4526               c1(c(oc(n1)N)N)N       3.62449    1.871600    1.245860   1.7704   61.72 -0.1744  0.0440  0.2184   917.2344  0.109470 -412.070355 -412.062747 -412.061803 -412.101644  29.086 -1335.576350 -1343.243883 -1350.948438 -1240.592196
4526      gdb_4527               c1(c(oc(n1)N)O)N       3.63367    1.886800    1.249950   1.1939   57.43 -0.1748  0.0419  0.2166   896.7147  0.096647 -431.942626 -431.935072 -431.934127 -431.973963  28.245 -1267.696192 -1274.509057 -1281.619989 -1179.479722
4527      gdb_4528            c1(c(nc([nH]1)N)O)N       3.62380    1.815340    1.220090   1.9246   60.69 -0.1721  0.0546  0.2267   927.2951  0.109180 -412.071537 -412.063590 -412.062645 -412.103296  29.523 -1336.318066 -1343.772873 -1351.476801 -1241.628840
4528      gdb_4529               c1(c(nc(o1)N)O)N       3.58145    1.897650    1.250260   2.7987   57.70 -0.1866  0.0369  0.2235   897.0740  0.096804 -431.947295 -431.939860 -431.938916 -431.978470  28.184 -1270.626031 -1277.513570 -1284.625130 -1182.307905
4529      gdb_4530            c1(c(nc([nH]1)N)O)O       3.67547    1.822600    1.222330   1.8893   56.87 -0.1629  0.0538  0.2167   905.9335  0.095847 -431.945018 -431.936812 -431.935867 -431.977275  29.275 -1269.197193 -1275.600923 -1282.711855 -1181.558031
4530      gdb_4531              c1c(c([nH]c1O)O)O       3.80878    1.713190    1.184990   1.5466   56.04 -0.1596  0.0642  0.2238   921.1618  0.094356 -435.749576 -435.741395 -435.740451 -435.781558  29.835 -1307.430689 -1313.850734 -1320.962293 -1219.979152
4531      gdb_4532            c1(c(nc([nH]1)O)O)O       3.65048    1.843260    1.228620   1.7308   52.31 -0.1776  0.0583  0.2359   881.8921  0.083704 -451.825317 -451.817674 -451.816729 -451.856884  27.855 -1206.354677 -1212.223141 -1218.741077 -1125.020098
4532      gdb_4533                   Cc1cn(cc1C)C       3.55893    1.659550    1.156570   1.6733   80.37 -0.1928  0.0522  0.2450  1074.6895  0.165013 -327.974589 -327.965550 -327.964606 -328.008192  32.273 -1857.628070 -1868.842911 -1879.512447 -1731.848911
4533      gdb_4534                   Cc1cn(cc1N)C       3.66709    1.671410    1.167350   1.6977   77.14 -0.1710  0.0554  0.2264  1042.3979  0.154178 -344.018059 -344.009165 -344.008221 -344.051364  32.135 -1736.301715 -1746.718365 -1756.794904 -1616.712933
4534      gdb_4535                   Cc1cn(cc1O)C       3.69711    1.678320    1.171590   1.7883   72.76 -0.1822  0.0504  0.2325  1020.8933  0.141524 -363.896021 -363.887236 -363.886292 -363.929406  31.243 -1671.992710 -1681.589206 -1691.072749 -1559.191693
4535      gdb_4536                 Cn1cc(c(c1)N)N       3.82716    1.675680    1.180360   1.1944   73.65 -0.1672  0.0582  0.2254  1009.1722  0.143522 -360.061805 -360.053093 -360.052149 -360.095061  31.700 -1615.148553 -1624.790228 -1634.273772 -1501.906396
4536      gdb_4537                 Cn1cc(c(c1)O)N       3.92665    1.668590    1.187580   3.1614   68.75 -0.1807  0.0443  0.2250   987.3792  0.131448 -379.940942 -379.932694 -379.931750 -379.973586  30.149 -1551.576871 -1560.621158 -1569.511706 -1444.688243
4537      gdb_4538                 Cn1cc(c(c1)O)O       3.89498    1.690860    1.189060   2.9374   64.92 -0.1828  0.0491  0.2319   966.1198  0.118026 -399.816696 -399.808172 -399.807228 -399.849944  30.214 -1485.882326 -1493.864868 -1502.162420 -1386.110278
4538      gdb_4539                 Cc1cc(n(c1)C)C       3.79897    1.622870    1.161800   1.9086   80.38 -0.1870  0.0539  0.2409  1071.4445  0.164975 -327.975869 -327.966798 -327.965854 -328.010147  32.178 -1858.431282 -1869.626042 -1880.295578 -1733.075692
4539      gdb_4540                 Cc1cc(n(c1)C)N       3.87323    1.638120    1.173110   1.6297   76.74 -0.1777  0.0578  0.2355  1040.3809  0.154315 -344.021154 -344.012357 -344.011412 -344.054271  31.865 -1738.243856 -1748.721373 -1758.797285 -1618.537101
4540      gdb_4541                 Cc1cc(n(c1)C)O       3.95923    1.645250    1.179540   1.0374   72.28 -0.1757  0.0640  0.2397  1016.5794  0.141555 -363.899921 -363.891181 -363.890236 -363.933213  31.234 -1674.439996 -1684.064729 -1693.547645 -1561.580619
4541      gdb_4542                 Cc1cn(c(n1)C)C       3.77115    1.704850    1.200570   3.4364   75.94 -0.2027  0.0387  0.2414  1031.3012  0.153685 -344.041032 -344.032184 -344.031240 -344.074948  30.975 -1750.717480 -1761.162994 -1771.239534 -1631.512105
4542      gdb_4543                 Cc1cn(c(n1)O)C       3.94779    1.732050    1.222260   2.1404   67.90 -0.1945  0.0525  0.2470   976.2318  0.130875 -379.972694 -379.964421 -379.963477 -380.005705  29.446 -1571.501537 -1580.530136 -1589.420684 -1464.843204
4543      gdb_4544                   Cc1cc(cn1C)N       3.81245    1.650050    1.170710   1.8613   76.89 -0.1664  0.0536  0.2200  1035.0295  0.154227 -344.018789 -344.009961 -344.009017 -344.051978  32.069 -1736.759797 -1747.217862 -1757.294401 -1617.098223
4544      gdb_4545                   Cn1cc(cc1N)N       3.90061    1.662810    1.181980   1.9887   73.19 -0.1626  0.0595  0.2221  1004.3594  0.143461 -360.064410 -360.055772 -360.054828 -360.097150  31.766 -1616.783214 -1626.471325 -1635.954869 -1503.217262
4545      gdb_4546                   Cn1cc(cc1O)N       3.97852    1.671870    1.188260   1.1093   68.72 -0.1611  0.0686  0.2297   980.7245  0.130642 -379.943228 -379.934590 -379.933646 -379.976293  31.198 -1553.011356 -1561.810915 -1570.701463 -1446.386910
4546      gdb_4547                   Cn1cc(nc1O)N       3.98641    1.764650    1.234590   1.8773   64.39 -0.1709  0.0590  0.2299   939.2513  0.120128 -396.019458 -396.011399 -396.010455 -396.051746  29.357 -1452.242196 -1460.515902 -1468.813454 -1351.507549
4547      gdb_4548                   Cc1cc(cn1C)O       3.84117    1.654280    1.173510   2.0076   72.27 -0.1768  0.0492  0.2260  1010.4406  0.141607 -363.896836 -363.888163 -363.887219 -363.930107  31.155 -1672.504130 -1682.170906 -1691.654450 -1559.631576
4548      gdb_4549                   Cn1cc(cc1N)O       3.92281    1.668000    1.184700   2.3547   68.62 -0.1718  0.0544  0.2262   980.0176  0.130838 -379.942358 -379.933874 -379.932929 -379.975026  30.878 -1552.465424 -1561.361619 -1570.251539 -1445.591856
4549      gdb_4550                   Cn1cc(cc1O)O       4.00199    1.676980    1.190770   2.0774   64.19 -0.1691  0.0642  0.2333   956.5773  0.117915 -399.820875 -399.812315 -399.811370 -399.854027  30.379 -1488.504686 -1496.464638 -1504.761562 -1388.672397
4550      gdb_4551                   Cc1nc(cn1C)O       3.80996    1.750250    1.217620   3.1533   68.17 -0.1893  0.0330  0.2223   969.0307  0.130822 -379.969370 -379.961112 -379.960168 -380.002839  29.454 -1569.415697 -1578.453709 -1587.344256 -1463.044764
4551      gdb_4552                   Cn1cc(nc1N)O       3.95379    1.763320    1.232830   3.1072   64.26 -0.1781  0.0466  0.2247   936.5494  0.120322 -396.018567 -396.010675 -396.009731 -396.050447  29.102 -1451.683086 -1460.061586 -1468.359137 -1350.692415
4552      gdb_4553                   Cn1cc(nc1O)O       4.01248    1.773930    1.239730   2.0403   59.91 -0.1833  0.0539  0.2372   914.6483  0.107866 -415.899952 -415.892238 -415.891294 -415.931920  28.101 -1389.522044 -1397.123688 -1404.828244 -1295.324158
4553      gdb_4554             Cc1cn(c(=O)[nH]1)C       3.99727    1.718500    1.220230   3.7903   68.66 -0.1848  0.0427  0.2275   976.0876  0.131097 -379.990605 -379.982449 -379.981505 -380.022981  29.349 -1582.740850 -1591.842868 -1600.733416 -1475.684050
4554      gdb_4555                 CN1C=C(C)OC1=N       3.97951    1.759720    1.239150   3.3323   70.24 -0.1821  0.0342  0.2163   969.2288  0.130288 -379.954522 -379.946301 -379.945357 -379.987601  29.184 -1560.098443 -1569.159673 -1578.050221 -1453.482781
4555      gdb_4556                Cc1cn(c(=O)o1)C       4.04471    1.764480    1.247780   4.6440   64.83 -0.2058  0.0275  0.2333   948.5550  0.118725 -399.864264 -399.856445 -399.855500 -399.896450  27.788 -1515.731674 -1524.156610 -1532.453534 -1415.293211
4556      gdb_4557               Cn1cc([nH]c1=O)N       4.03544    1.743520    1.231320   4.5378   64.77 -0.1753  0.0527  0.2280   941.2173  0.120164 -396.033394 -396.025387 -396.024443 -396.065515  29.140 -1460.987162 -1469.293498 -1477.591050 -1360.147720
4557      gdb_4558                 CN1C=C(N)OC1=N       4.01304    1.793230    1.251800   4.0476   66.39 -0.1685  0.0514  0.2199   933.3599  0.119203 -395.998030 -395.989864 -395.988920 -396.030976  29.173 -1438.795933 -1447.002496 -1455.300048 -1338.474187
4558      gdb_4559                  Cn1cc(oc1=O)N       4.07928    1.799170    1.260590   5.0512   61.11 -0.1862  0.0468  0.2331   912.5280  0.107685 -415.908580 -415.900839 -415.899895 -415.940588  27.798 -1394.936192 -1402.520893 -1410.225449 -1300.763406
4559      gdb_4560               Cn1cc([nH]c1=O)O       4.05635    1.744430    1.233570   3.2718   60.30 -0.1871  0.0417  0.2288   918.9674  0.107145 -415.908305 -415.900352 -415.899408 -415.940519  28.361 -1394.763627 -1402.215296 -1409.919852 -1300.720108
4560      gdb_4561                 CN1C=C(O)OC1=N       4.03032    1.800500    1.255280   2.1071   61.58 -0.1781  0.0491  0.2272   910.3017  0.106394 -415.875232 -415.867122 -415.866178 -415.908355  28.307 -1374.010022 -1381.363172 -1389.067728 -1280.536909
4561      gdb_4562                  Cn1cc(oc1=O)O       4.09452    1.807320    1.263910   3.0274   56.36 -0.1975  0.0474  0.2449   889.6083  0.094933 -435.785975 -435.778304 -435.777359 -435.818106  26.892 -1330.271389 -1337.011463 -1344.122395 -1242.913351
4562      gdb_4563                   Cc1ccc(cc1)C       5.41001    1.430180    1.147240   0.0064   83.11 -0.2262  0.0060  0.2322  1068.2210  0.154593 -310.752322 -310.744169 -310.743225 -310.787271  29.393 -1867.100319 -1877.983207 -1888.059747 -1749.159375
4563      gdb_4564                   Cc1ccc(cc1)N       5.48827    1.451460    1.157450   1.4472   80.62 -0.1929  0.0092  0.2021  1030.6450  0.144054 -326.802408 -326.794710 -326.793766 -326.835041  29.240 -1749.925563 -1760.204788 -1769.688332 -1636.908682
4564      gdb_4565                   Cc1ccc(cc1)O       5.52214    1.457210    1.161260   1.2208   75.38 -0.2109  0.0022  0.2131  1006.0973  0.131721 -346.680854 -346.673486 -346.672541 -346.712888  27.930 -1685.920273 -1695.518023 -1704.407943 -1579.265078
4565      gdb_4566                   Cc1ccc(nc1)C       5.55465    1.477130    1.183910   1.9275   78.91 -0.2402 -0.0184  0.2218  1028.8444  0.143123 -326.803047 -326.795149 -326.794205 -326.836306  28.329 -1750.326541 -1760.480265 -1769.963808 -1637.702481
4566      gdb_4567                   Cc1cnc(cn1)C       5.71748    1.521220    1.219640   0.0000   75.17 -0.2389 -0.0433  0.1956   991.7160  0.131192 -342.850556 -342.842816 -342.841872 -342.883431  27.457 -1631.534695 -1640.898384 -1649.788932 -1525.047045
4567      gdb_4568                   Cc1cnc(nc1)C       5.73430    1.520510    1.219950   2.0337   74.17 -0.2398 -0.0329  0.2069   991.6866  0.131169 -342.855663 -342.847735 -342.846791 -342.891086  27.435 -1634.739384 -1643.985101 -1652.875649 -1529.850627
4568      gdb_4569                   Cc1ccc(nc1)N       5.62859    1.506520    1.198410   1.8469   76.65 -0.2048 -0.0097  0.1951   989.2595  0.132847 -342.859894 -342.852530 -342.851586 -342.891471  28.005 -1637.394374 -1646.994007 -1655.884554 -1530.092218
4569      gdb_4570                   Cc1cnc(cn1)N       5.79864    1.552090    1.234820   1.5738   73.14 -0.2160 -0.0337  0.1823   952.6196  0.120784 -358.906955 -358.899697 -358.898753 -358.938455  27.202 -1518.321404 -1527.098372 -1535.395924 -1417.348303
4570      gdb_4571                   Cc1cnc(nc1)N       5.79791    1.559330    1.239140   0.7926   71.96 -0.2182 -0.0258  0.1924   949.9109  0.121142 -358.917985 -358.910612 -358.909668 -358.950547  27.066 -1525.242828 -1533.947633 -1542.245185 -1424.936142
4571      gdb_4572                   Cc1ccc(nc1)O       5.67159    1.515510    1.204870   1.4125   71.27 -0.2256 -0.0193  0.2063   964.1057  0.120867 -362.742487 -362.735518 -362.734574 -362.773798  26.290 -1575.991364 -1584.950310 -1593.247861 -1475.259854
4572      gdb_4573                   Cc1cnc(cn1)O       5.84594    1.560790    1.241340   1.2359   67.81 -0.2381 -0.0442  0.1939   928.1786  0.108769 -378.787945 -378.781086 -378.780142 -378.819185  25.468 -1455.912496 -1464.051288 -1471.755844 -1361.513807
4573      gdb_4574                   Cc1cnc(nc1)O       5.86656    1.563510    1.244020   2.7449   66.45 -0.2458 -0.0390  0.2068   927.4039  0.109188 -378.795409 -378.788453 -378.787509 -378.828105  25.155 -1460.596223 -1468.674147 -1476.378702 -1367.111188
4574      gdb_4575                   Cc1ccc(cn1)N       5.63823    1.499820    1.194780   2.7228   76.66 -0.2052 -0.0122  0.1930   991.7154  0.132453 -342.852486 -342.844990 -342.844045 -342.884484  28.187 -1632.745788 -1642.262589 -1651.152509 -1525.707812
4575      gdb_4576                   Cc1ncc(cn1)N       5.82423    1.545040    1.231760   3.1912   72.28 -0.2195 -0.0296  0.1900   954.7339  0.120519 -358.904605 -358.897157 -358.896213 -358.937079  27.305 -1516.846758 -1525.504499 -1533.802051 -1416.484851
4576      gdb_4577                   Cc1cnc(cn1)N       5.79870    1.552130    1.234850   1.5735   73.14 -0.2160 -0.0337  0.1823   952.6011  0.120788 -358.906952 -358.899695 -358.898751 -358.938449  27.200 -1518.319521 -1527.097117 -1535.394669 -1417.344538
4577      gdb_4578                   Cc1ccc(cn1)O       5.67278    1.505870    1.198780   3.0271   71.52 -0.2241 -0.0195  0.2046   967.6925  0.120050 -362.729610 -362.722410 -362.721466 -362.761308  26.904 -1567.910930 -1576.724922 -1585.022473 -1467.422266
4578      gdb_4579                   Cc1ncc(cn1)O       5.86019    1.551370    1.235990   2.1836   67.12 -0.2419 -0.0378  0.2041   930.9622  0.108177 -378.781068 -378.773951 -378.773007 -378.813025  25.954 -1451.597117 -1459.574011 -1467.278567 -1357.648352
4579      gdb_4580                   Cc1cnc(cn1)O       5.84594    1.560790    1.241340   1.2359   67.81 -0.2381 -0.0442  0.1939   928.1787  0.108769 -378.787945 -378.781086 -378.780142 -378.819185  25.468 -1455.912496 -1464.051288 -1471.755844 -1361.513807
4580      gdb_4581                   c1cc(ccc1N)N       5.57257    1.469260    1.165790   2.1793   77.60 -0.1714  0.0103  0.1817   994.9633  0.133402 -342.850115 -342.842770 -342.841826 -342.881105  29.064 -1631.257964 -1640.869519 -1649.760067 -1523.587459
4581      gdb_4582                   c1cc(ccc1N)O       5.60746    1.475740    1.169790   1.9277   72.49 -0.1836  0.0043  0.1879   970.1908  0.120973 -362.729084 -362.722039 -362.721095 -362.759822  27.893 -1567.580860 -1576.492116 -1584.789667 -1466.489788
4582      gdb_4583                   c1cc(ncc1N)N       5.72107    1.525100    1.207310   2.6620   73.80 -0.1825 -0.0086  0.1739   954.2156  0.122029 -358.906545 -358.899455 -358.898510 -358.937344  27.832 -1518.064125 -1526.946515 -1535.243439 -1416.651141
4583      gdb_4584                 c1c(ncc(n1)N)N       5.89562    1.577640    1.247660   1.9724   70.54 -0.1916 -0.0304  0.1612   915.9922  0.110257 -374.959663 -374.952781 -374.951837 -374.990300  26.860 -1402.791977 -1410.915708 -1418.620264 -1307.654710
4584      gdb_4585                 c1c(cnc(n1)N)N       5.89934    1.579420    1.248740   2.4226   69.41 -0.1938 -0.0258  0.1680   915.2445  0.110392 -374.963639 -374.956673 -374.955729 -374.994417  26.866 -1405.286953 -1413.357973 -1421.062529 -1310.238164
4585      gdb_4586                   c1cc(ncc1N)O       5.76514    1.535270    1.214040   2.4664   68.55 -0.1966 -0.0169  0.1797   928.7366  0.109958 -378.789702 -378.782992 -378.782048 -378.820241  26.277 -1457.015030 -1465.247320 -1472.951876 -1362.176457
4586      gdb_4587                 c1c(ncc(n1)O)N       5.94363    1.587920    1.254560   2.0576   65.37 -0.2064 -0.0392  0.1672   891.1098  0.098125 -394.841434 -394.834926 -394.833982 -394.871810  25.337 -1340.873154 -1348.343021 -1355.454581 -1252.309671
4587      gdb_4588                 c1c(cnc(n1)O)N       5.96647    1.585640    1.254370   3.6957   64.07 -0.2121 -0.0370  0.1751   892.0576  0.098345 -394.842058 -394.835490 -394.834546 -394.872580  25.150 -1341.264719 -1348.696936 -1355.808496 -1252.792853
4588      gdb_4589                   c1cc(ncc1O)N       5.75745    1.531980    1.211450   2.9834   68.81 -0.1947 -0.0149  0.1798   929.9678  0.109523 -378.784242 -378.777417 -378.776473 -378.814822  26.725 -1453.588830 -1461.748958 -1469.453513 -1358.775986
4589      gdb_4590                 c1c(cnc(n1)N)O       5.93603    1.587130    1.253250   1.5175   64.44 -0.2077 -0.0322  0.1755   891.1245  0.097945 -394.840949 -394.834286 -394.833342 -394.871441  25.711 -1340.568812 -1347.941415 -1355.052975 -1252.078120
4590      gdb_4591                   c1cc(ccc1O)O       5.64257    1.482460    1.174010   0.0009   67.59 -0.1982 -0.0021  0.1961   945.5063  0.108549 -382.607823 -382.601075 -382.600130 -382.638332  26.670 -1503.759430 -1511.968503 -1519.672431 -1409.262222
4591      gdb_4592                   c1cc(ncc1O)O       5.80187    1.542230    1.218370   2.1123   63.79 -0.2119 -0.0238  0.1880   904.6834  0.097473 -398.667104 -398.660668 -398.659724 -398.697434  25.095 -1392.354620 -1399.870295 -1406.981855 -1304.122462
4592      gdb_4593                 c1c(ncc(n1)O)O       5.99099    1.598540    1.261850   0.0000   60.41 -0.2248 -0.0488  0.1760   866.3994  0.086018 -414.722791 -414.716663 -414.715719 -414.752922  23.730 -1278.694542 -1285.514310 -1292.032873 -1196.714884
4593      gdb_4594                 c1c(cnc(n1)O)O       6.00272    1.593480    1.259210   2.2030   59.30 -0.2306 -0.0444  0.1861   868.1396  0.085948 -414.718842 -414.712593 -414.711648 -414.749102  23.871 -1276.216509 -1282.960348 -1289.478284 -1194.317799
4594      gdb_4595               Cc1ccc(=O)[nH]c1       5.52130    1.518270    1.199660   4.2971   72.37 -0.2101 -0.0355  0.1746   965.0690  0.121060 -362.742317 -362.735364 -362.734419 -362.773408  26.359 -1575.884687 -1584.853673 -1593.150597 -1475.015125
4595      gdb_4596               Cc1c[nH]c(=O)cn1       5.65836    1.567380    1.236770   4.0583   68.86 -0.2238 -0.0582  0.1656   928.6565  0.108982 -378.785927 -378.779092 -378.778148 -378.816951  25.533 -1454.646183 -1462.800035 -1470.504591 -1360.111952
4596      gdb_4597               Cc1c[nH]c(=O)nc1       5.68818    1.564280    1.236280   6.0464   67.72 -0.2308 -0.0556  0.1753   929.7967  0.109199 -378.792315 -378.785409 -378.784465 -378.823658  25.344 -1458.654711 -1466.764009 -1474.468565 -1364.320655
4597      gdb_4598                CC1=COC(=N)C=C1       5.48207    1.555450    1.220830   3.5488   74.13 -0.2087 -0.0439  0.1648   958.9218  0.120048 -362.701996 -362.694969 -362.694025 -362.733151  26.621 -1550.582897 -1559.505447 -1567.802999 -1449.753495
4598      gdb_4599                CC1=COC(=N)C=N1       5.60592    1.606820    1.258590   2.7772   70.24 -0.2258 -0.0664  0.1594   922.4919  0.108015 -378.746790 -378.739872 -378.738928 -378.777947  25.753 -1430.087363 -1438.189132 -1445.893688 -1335.636591
4599      gdb_4600                CC1=COC(=N)N=C1       5.66431    1.600450    1.257600   4.6597   69.35 -0.2278 -0.0660  0.1618   924.2162  0.108256 -378.751594 -378.744591 -378.743646 -378.783217  25.562 -1433.101917 -1441.150347 -1448.854275 -1338.943564
4600      gdb_4601                  Cc1ccc(=O)oc1       5.56237    1.552000    1.222630   4.8228   68.17 -0.2315 -0.0566  0.1750   939.1595  0.107871 -382.606118 -382.599246 -382.598302 -382.637198  25.613 -1502.689527 -1510.820789 -1518.525344 -1408.550627
4601      gdb_4602                  Cc1coc(=O)cn1       5.69610    1.602630    1.260490   3.4851   64.59 -0.2474 -0.0814  0.1659   903.1626  0.095789 -398.648158 -398.641403 -398.640459 -398.679205  24.768 -1380.465834 -1387.781334 -1394.892894 -1292.683600
4602      gdb_4603                  Cc1cnc(=O)oc1       5.72959    1.595450    1.257690   5.9550   63.59 -0.2554 -0.0771  0.1782   905.8854  0.095785 -398.655453 -398.648567 -398.647622 -398.686957  24.770 -1385.043512 -1392.276809 -1399.387741 -1297.548050
4603      gdb_4604               c1cc(=O)[nH]cc1N       5.61070    1.536300    1.208260   5.0666   69.29 -0.1903 -0.0348  0.1555   930.4354  0.110071 -378.786048 -378.779248 -378.778303 -378.816797  26.289 -1454.722112 -1462.897927 -1470.601854 -1360.015316
4604      gdb_4605             c1c(ncc(=O)[nH]1)N       5.76450    1.590960    1.248640   4.6165   66.35 -0.1974 -0.0580  0.1395   892.7980  0.098081 -394.834322 -394.827656 -394.826712 -394.865001  25.436 -1336.410310 -1343.781031 -1350.892590 -1248.036962
4605      gdb_4606             c1c(cnc(=O)[nH]1)N       5.78530    1.584510    1.245910   6.7434   64.99 -0.2060 -0.0549  0.1511   895.1487  0.098102 -394.835409 -394.828634 -394.827690 -394.866386  25.353 -1337.092412 -1344.394734 -1351.506294 -1248.906062
4606      gdb_4607                NC1=COC(=N)C=C1       5.56743    1.575770    1.230680   4.2505   70.82 -0.1929 -0.0425  0.1504   924.0840  0.109093 -378.745692 -378.738824 -378.737880 -378.776558  26.472 -1429.398359 -1437.531503 -1445.236058 -1334.764981
4607      gdb_4608                NC1=COC(=N)C=N1       5.70973    1.632640    1.271400   3.3692   67.49 -0.2002 -0.0657  0.1345   886.6245  0.097088 -394.794407 -394.787627 -394.786683 -394.825308  25.671 -1311.363288 -1318.662473 -1325.774032 -1223.129248
4608      gdb_4609                NC1=COC(=N)N=C1       5.75098    1.622370    1.268430   5.3368   66.31 -0.2094 -0.0649  0.1444   889.6185  0.097233 -394.794273 -394.787421 -394.786476 -394.825588  25.446 -1311.279202 -1318.533206 -1325.644138 -1223.304950
4609      gdb_4610                  c1cc(=O)occ1N       5.65405    1.572350    1.232690   5.4795   65.07 -0.2102 -0.0553  0.1549   904.2327  0.096926 -398.649863 -398.643168 -398.642223 -398.680613  25.444 -1381.535737 -1388.888888 -1395.999820 -1293.567133
4610      gdb_4611                c1c(=O)occ(n1)N       5.80834    1.628120    1.273360   4.3771   62.13 -0.2162 -0.0803  0.1359   867.2704  0.084855 -414.696169 -414.689575 -414.688630 -414.726919  24.678 -1261.988997 -1268.516346 -1275.034282 -1180.397767
4611      gdb_4612                c1c(coc(=O)n1)N       5.83284    1.618030    1.269060   6.6882   60.78 -0.2277 -0.0758  0.1519   870.8648  0.084795 -414.698471 -414.691766 -414.690821 -414.729584  24.623 -1263.433523 -1269.891218 -1276.409154 -1182.070079
4612      gdb_4613                OC1=CNC(=N)C=N1       5.75454    1.600750    1.252380   1.3005   67.74 -0.1886 -0.0591  0.1295   889.0902  0.097897 -394.811312 -394.804785 -394.803841 -394.841847  25.285 -1321.971328 -1329.429272 -1336.540832 -1233.507619
4613      gdb_4614               c1cc(=O)[nH]cc1O       5.64029    1.544530    1.212500   4.5832   64.51 -0.2014 -0.0400  0.1613   905.9320  0.097456 -398.663472 -398.656919 -398.655975 -398.693994  25.303 -1390.075507 -1397.517764 -1404.629323 -1301.963831
4614      gdb_4615             c1c(ncc(=O)[nH]1)O       5.80756    1.602410    1.255890   2.8623   61.74 -0.2111 -0.0670  0.1441   867.6732  0.085892 -414.715899 -414.709641 -414.708697 -414.746214  23.999 -1274.369750 -1281.107942 -1287.626505 -1192.505553
4615      gdb_4616             c1c(cnc(=O)[nH]1)O       5.82367    1.591740    1.250070   5.1580   60.55 -0.2185 -0.0629  0.1556   871.2338  0.085453 -414.712448 -414.705901 -414.704957 -414.743212  24.320 -1272.204216 -1278.761058 -1285.279622 -1190.621771
4616      gdb_4617                OC1=COC(=N)C=C1       5.59783    1.584200    1.234760   3.5657   66.11 -0.2023 -0.0477  0.1547   899.8678  0.096478 -398.622840 -398.616217 -398.615273 -398.653502  25.471 -1364.578561 -1371.976892 -1379.088452 -1276.554736
4617      gdb_4618                OC1=COC(=N)C=N1       5.75551    1.643420    1.278390   1.4639   63.08 -0.2139 -0.0756  0.1384   862.0749  0.084771 -414.674829 -414.668397 -414.667453 -414.705422  24.333 -1248.597955 -1255.226960 -1261.745524 -1166.908206
4618      gdb_4619                  c1cc(=O)occ1O       5.68304    1.581000    1.236900   4.4606   60.53 -0.2225 -0.0608  0.1617   880.0326  0.084326 -418.526904 -418.520464 -418.519520 -418.557435  24.422 -1316.648796 -1323.273409 -1329.791972 -1235.280332
4619      gdb_4620                c1c(=O)occ(n1)O       5.85296    1.639040    1.280460   3.0254   57.79 -0.2329 -0.0904  0.1425   842.8488  0.072562 -434.576241 -434.570012 -434.569068 -434.606666  23.296 -1199.004037 -1204.871873 -1210.797441 -1123.946430
4620      gdb_4621                  Cn1ccc(=O)cc1       5.58086    1.539390    1.216330   6.8716   72.51 -0.2119 -0.0104  0.2014   950.9931  0.120997 -362.717876 -362.710820 -362.709876 -362.749435  26.041 -1560.547740 -1569.452092 -1577.749644 -1459.971852
4621      gdb_4622                  Cn1ccc(=O)nc1       5.71464    1.593510    1.255950   7.8031   67.68 -0.2288 -0.0273  0.2015   914.4672  0.109196 -378.774585 -378.767621 -378.766676 -378.806296  25.026 -1447.528976 -1455.601879 -1463.305807 -1353.425844
4622      gdb_4623                CN1C=NC(=N)N=C1       5.78306    1.646990    1.292980   7.3129   69.27 -0.2258 -0.0376  0.1882   899.7837  0.109610 -374.929620 -374.922503 -374.921558 -374.962018  24.964 -1383.939724 -1391.915991 -1399.619919 -1289.907500
4623      gdb_4624                  Cn1cnc(=O)nc1       5.84197    1.645570    1.296980   8.5351   62.76 -0.2454 -0.0456  0.1998   879.7170  0.097206 -394.828725 -394.821737 -394.820793 -394.861227  24.079 -1332.898142 -1340.066805 -1347.178364 -1245.668743
4624      gdb_4625                N=C1NC(=CO1)C#C       6.88567    1.361940    1.137040   2.8779   68.00 -0.2004 -0.0242  0.1763   960.8309  0.083551 -377.510959 -377.503825 -377.502881 -377.542315  26.411 -1282.443908 -1288.633030 -1295.151593 -1201.488972
4625      gdb_4626                N=C1NC=C(O1)C#C       6.51696    1.405860    1.156400   2.9910   70.29 -0.1984 -0.0210  0.1774   949.3088  0.083792 -377.512406 -377.505412 -377.504467 -377.543469  26.192 -1283.351914 -1289.628886 -1296.146822 -1202.213118
4626      gdb_4627                N=C1NC=C(O1)C#N       6.57841    1.409360    1.160690   4.0706   63.71 -0.2252 -0.0461  0.1791   923.1079  0.073685 -393.613934 -393.607400 -393.606456 -393.644737  23.849 -1198.457476 -1204.133923 -1210.059490 -1123.532902
4627      gdb_4628                N=C1OC=C(O1)C#C       6.80871    1.413190    1.170290   3.6122   64.28 -0.2259 -0.0368  0.1891   928.1399  0.071482 -397.379616 -397.373048 -397.372104 -397.410385  24.437 -1212.295932 -1217.951671 -1223.877238 -1137.710213
4628      gdb_4629                N=C1OC=C(O1)C#N       6.85818    1.417300    1.174570   4.0770   58.06 -0.2543 -0.0636  0.1906   902.3962  0.061136 -413.478297 -413.472095 -413.471150 -413.508898  22.330 -1125.614977 -1130.611203 -1135.943147 -1057.301209
4629      gdb_4630              C#Cc1coc(=O)[nH]1       6.96906    1.362470    1.139660   4.3022   62.35 -0.2232 -0.0304  0.1929   939.6014  0.072078 -397.419663 -397.412958 -397.412014 -397.450532  24.807 -1237.425785 -1242.995555 -1248.921123 -1162.902816
4630      gdb_4631           C#Cc1c[nH]c(=O)[nH]1       6.68192    1.356710    1.127730   3.1887   67.55 -0.1998 -0.0140  0.1858   960.2954  0.084627 -377.550726 -377.543739 -377.542794 -377.581735  26.254 -1307.398059 -1313.679424 -1320.197360 -1226.225377
4631      gdb_4632              C#Cc1c[nH]c(=O)o1       6.62816    1.407500    1.160970   4.5736   64.07 -0.2196 -0.0280  0.1916   927.9066  0.072142 -397.420216 -397.413559 -397.412615 -397.451013  24.694 -1237.772798 -1243.372688 -1249.298255 -1163.204648
4632      gdb_4633                 C#Cc1coc(=O)o1       6.90787    1.413480    1.173380   4.4622   58.83 -0.2460 -0.0445  0.2015   907.5439  0.059703 -417.288087 -417.281752 -417.280807 -417.318710  23.135 -1167.131599 -1172.044995 -1177.376939 -1099.191828
4633      gdb_4634               c1c(oc(=O)o1)C#N       6.95628    1.417520    1.177560   2.9978   52.82 -0.2794 -0.0724  0.2070   882.0959  0.049334 -433.385694 -433.379715 -433.378771 -433.416153  21.065 -1079.776699 -1084.024308 -1088.763883 -1018.111390
4634      gdb_4635                N=C1NC=C(O1)C=O       5.37090    1.494670    1.169270   4.8139   64.76 -0.2212 -0.0598  0.1614   930.0882  0.084533 -414.692859 -414.686168 -414.685224 -414.723936  24.377 -1259.911943 -1266.378423 -1272.896986 -1178.525908
4635      gdb_4636                N=C1OC=C(O1)C=O       5.56445    1.500700    1.181940   5.0459   58.58 -0.2486 -0.0774  0.1712   910.0810  0.071856 -434.556912 -434.550483 -434.549539 -434.587880  23.001 -1186.874915 -1192.617250 -1198.542818 -1112.158046
4636      gdb_4637         c1c([nH]c(=O)[nH]1)C=O       5.36204    1.468640    1.152870   4.3522   62.41 -0.2219 -0.0581  0.1638   931.7700  0.085498 -414.735211 -414.728577 -414.727633 -414.766201  24.303 -1286.488204 -1292.990452 -1299.509016 -1205.047576
4637      gdb_4638            c1c(oc(=O)[nH]1)C=O       5.44416    1.495680    1.173330   6.3659   58.37 -0.2463 -0.0677  0.1786   909.6491  0.072679 -434.599108 -434.592669 -434.591725 -434.630026  23.060 -1213.353285 -1219.089345 -1225.014912 -1138.605040
4638      gdb_4639            c1c([nH]c(=O)o1)C=O       5.54354    1.473700    1.164210   3.1432   57.03 -0.2456 -0.0755  0.1702   911.6733  0.072755 -434.601862 -434.595419 -434.594474 -434.632788  23.119 -1215.081445 -1220.814994 -1226.739934 -1140.338220
4639      gdb_4640               c1c(oc(=O)o1)C=O       5.62468    1.502530    1.185770   4.6225   52.96 -0.2747 -0.0855  0.1892   889.3559  0.060056 -454.464670 -454.458458 -454.457514 -454.495506  21.741 -1141.263168 -1146.253120 -1151.585692 -1073.201032
4640      gdb_4641               Cc1cc(c[nH]1)C#C       6.66533    1.255960    1.063830   3.0428   78.82 -0.1982  0.0185  0.2167  1076.1494  0.118936 -325.542935 -325.535178 -325.534233 -325.574813  29.057 -1587.446540 -1595.911637 -1604.208561 -1487.326852
4641      gdb_4642               Cc1cc(c[nH]1)C#N       6.68263    1.262530    1.068990   6.7056   72.26 -0.2258 -0.0039  0.2219  1046.7888  0.109080 -341.651497 -341.644215 -341.643271 -341.683130  26.554 -1506.966001 -1514.839984 -1522.544539 -1413.069947
4642      gdb_4643                  Cc1cc(co1)C#C       7.07234    1.258190    1.075310   1.0056   74.09 -0.2158 -0.0040  0.2118  1053.9561  0.106399 -345.411154 -345.403697 -345.402753 -345.442788  27.604 -1517.023715 -1524.788512 -1532.493067 -1423.488479
4643      gdb_4644                  Cc1cc(co1)C#N       7.09470    1.264330    1.080320   4.6551   67.84 -0.2438 -0.0279  0.2159  1025.1239  0.096343 -361.517219 -361.510178 -361.509234 -361.548654  25.284 -1434.976286 -1442.112946 -1449.224505 -1347.693549
4644      gdb_4645               Cc1[nH]cc(n1)C#C       6.46110    1.330110    1.110680   4.1539   74.35 -0.2101  0.0084  0.2185  1026.7356  0.107373 -341.602777 -341.595221 -341.594277 -341.634701  27.750 -1476.393763 -1484.095808 -1491.800364 -1382.680313
4645      gdb_4646               Cc1[nH]cc(n1)C#N       6.48989    1.336680    1.116120   7.5782   67.88 -0.2429 -0.0154  0.2275   998.4585  0.097363 -357.709319 -357.702208 -357.701264 -357.740992  25.368 -1394.645655 -1401.737762 -1408.849321 -1307.152075
4646      gdb_4647                  Cc1nc(co1)C#C       6.85596    1.329520    1.121340   1.6648   69.63 -0.2298 -0.0151  0.2147  1005.9581  0.094867 -361.472229 -361.464946 -361.464002 -361.503851  26.392 -1406.744656 -1413.729459 -1420.841018 -1319.579263
4647      gdb_4648                  Cc1nc(co1)C#N       6.88342    1.335640    1.126440   5.2357   63.47 -0.2642 -0.0402  0.2241   978.3172  0.084681 -377.576140 -377.569256 -377.568312 -377.607561  24.163 -1323.345572 -1329.691571 -1336.210134 -1242.431424
4648      gdb_4649               C#Cc1cc([nH]c1)N       6.84013    1.264650    1.071530   2.7900   74.66 -0.1902  0.0202  0.2104  1041.2361  0.108056 -341.587402 -341.579782 -341.578838 -341.619021  28.779 -1466.745812 -1474.407697 -1482.112252 -1372.840972
4649      gdb_4650               c1c(c[nH]c1N)C#N       6.86014    1.272370    1.077180   6.5633   68.34 -0.2125 -0.0021  0.2104  1011.4667  0.098174 -357.696123 -357.688990 -357.688046 -357.727443  26.319 -1386.365046 -1393.443348 -1400.554907 -1298.649956
4650      gdb_4651                  C#Cc1cc(oc1)N       7.28525    1.273750    1.085560   2.1011   70.48 -0.1930  0.0018  0.1948  1015.7922  0.095463 -361.457481 -361.450171 -361.449226 -361.488745  27.600 -1397.490153 -1404.458013 -1411.568945 -1310.100113
4651      gdb_4652                  c1c(coc1N)C#N       7.31154    1.280660    1.091060   5.5398   64.41 -0.2146 -0.0219  0.1927   986.7287  0.085380 -377.563975 -377.557088 -377.556144 -377.595016  25.311 -1315.711925 -1322.056041 -1328.574605 -1234.559324
4652      gdb_4653               C#Cc1c[nH]c(n1)N       6.61201    1.348390    1.122440   4.0859   70.60 -0.1969  0.0108  0.2077   989.2742  0.096800 -357.651701 -357.644464 -357.643519 -357.682795  27.472 -1358.489842 -1365.502882 -1372.613814 -1270.632934
4653      gdb_4654             c1c(nc([nH]1)N)C#N       6.65166    1.355380    1.128190   7.7108   64.29 -0.2231 -0.0126  0.2105   960.9007  0.086746 -373.758585 -373.751790 -373.750845 -373.789454  25.131 -1276.956342 -1283.357561 -1289.875497 -1195.335619
4654      gdb_4655                  C#Cc1coc(n1)N       7.05982    1.350810    1.135000   2.3290   65.93 -0.2109 -0.0078  0.2031   966.8793  0.084303 -377.523681 -377.516735 -377.515791 -377.554563  26.203 -1290.427078 -1296.734171 -1303.252734 -1209.174702
4655      gdb_4656                c1c(nc(o1)N)C#N       7.09874    1.357680    1.140700   6.0500   59.89 -0.2368 -0.0325  0.2043   938.9165  0.074072 -393.628214 -393.621653 -393.620709 -393.658902  24.039 -1207.418305 -1213.077808 -1219.003376 -1132.421567
4656      gdb_4657               C#Cc1cc([nH]c1)O       6.96612    1.270740    1.074700   2.1659   69.95 -0.1897  0.0180  0.2077  1014.6010  0.095435 -361.465730 -361.458352 -361.457408 -361.496947  28.068 -1402.666475 -1409.591664 -1416.703224 -1315.246941
4657      gdb_4658               c1c(c[nH]c1O)C#N       6.99243    1.277740    1.080330   5.8720   63.73 -0.2144 -0.0050  0.2094   985.2757  0.085579 -377.574025 -377.567142 -377.566197 -377.604991  25.526 -1322.018391 -1328.365017 -1334.882953 -1240.818726
4658      gdb_4659               C#Cc1c[nH]c(n1)O       6.73117    1.353590    1.126960   2.8213   65.71 -0.2052  0.0058  0.2110   964.2191  0.084586 -377.532906 -377.526031 -377.525087 -377.563703  26.169 -1296.215848 -1302.567494 -1309.086058 -1214.910135
4659      gdb_4660             c1c(nc([nH]1)O)C#N       6.77420    1.359930    1.132570   6.3308   59.54 -0.2352 -0.0187  0.2165   936.2925  0.074543 -393.639005 -393.632580 -393.631635 -393.669582  23.769 -1214.189754 -1219.934599 -1225.859539 -1139.123363
4660      gdb_4661               Cc1cc(c[nH]1)C=O       6.93915    1.222330    1.046040   5.0659   72.32 -0.2170 -0.0268  0.1902  1079.9824  0.119663 -362.723917 -362.716385 -362.715440 -362.755876  27.232 -1564.338521 -1572.944180 -1581.241104 -1464.013638
4661      gdb_4662                  Cc1cc(co1)C=O       7.25282    1.229620    1.058300   3.6352   67.41 -0.2341 -0.0470  0.1870  1057.3679  0.106847 -382.589449 -382.582106 -382.581161 -382.621289  26.066 -1492.229580 -1500.065285 -1507.769213 -1398.567586
4662      gdb_4663               Cc1[nH]cc(n1)C=O       5.24318    1.404050    1.115200   6.9586   68.25 -0.2377 -0.0326  0.2051  1011.7127  0.107961 -378.781205 -378.773873 -378.772929 -378.813141  26.094 -1451.683086 -1459.525066 -1467.229621 -1357.721143
4663      gdb_4664                  Cc1nc(co1)C=O       5.52366    1.400440    1.125010   4.4861   63.44 -0.2540 -0.0521  0.2019   991.5059  0.095266 -398.649091 -398.641945 -398.641000 -398.680907  24.925 -1381.051300 -1388.121444 -1395.232376 -1293.751621
4664      gdb_4665               c1c(c[nH]c1N)C=O       7.09407    1.231470    1.053330   5.1464   68.35 -0.2053 -0.0259  0.1795  1044.0199  0.108761 -378.768449 -378.761063 -378.760119 -378.800129  26.960 -1443.678581 -1451.486675 -1459.191231 -1349.555996
4665      gdb_4666                  c1c(coc1N)C=O       7.42979    1.245310    1.067840   4.5557   63.96 -0.2051 -0.0435  0.1615  1018.2450  0.095850 -398.635840 -398.628618 -398.627673 -398.667363  26.089 -1372.736178 -1379.758632 -1386.869564 -1285.252639
4666      gdb_4667                c1c(nc(o1)N)C=O       7.30753    1.311510    1.112980   4.5524   59.36 -0.2279 -0.0520  0.1760   970.8693  0.084738 -414.704009 -414.697162 -414.696217 -414.735084  24.776 -1266.908668 -1273.277257 -1279.795193 -1185.521378
4667      gdb_4668               c1c(c[nH]c1O)C=O       7.20800    1.237450    1.056130   4.6313   63.81 -0.2051 -0.0288  0.1763  1016.6798  0.096137 -398.646593 -398.639442 -398.638498 -398.677908  26.226 -1379.483783 -1386.550789 -1393.662348 -1291.869721
4668      gdb_4669             c1c(nc([nH]1)O)C=O       5.47940    1.426680    1.131950   5.6961   60.09 -0.2306 -0.0362  0.1945   949.3600  0.085159 -414.712133 -414.705480 -414.704536 -414.743061  24.463 -1272.006551 -1278.496877 -1285.015440 -1190.527018
4669      gdb_4670                  Cc1ccn(c1)C=O       6.81361    1.286700    1.089610   2.7108   72.00 -0.2254 -0.0333  0.1922  1045.6713  0.119571 -362.726462 -362.719132 -362.718188 -362.758125  26.779 -1565.935532 -1574.667947 -1582.965499 -1465.424905
4670      gdb_4671                  Cc1cn(cn1)C=O       7.29258    1.299000    1.110160   2.9696   66.98 -0.2410 -0.0498  0.1911  1016.1315  0.107968 -378.783896 -378.776681 -378.775736 -378.815556  25.662 -1453.371712 -1461.287111 -1468.991039 -1359.236577
4671      gdb_4672                  c1cn(cc1N)C=O       7.02794    1.298210    1.097230   3.6462   69.43 -0.1992 -0.0278  0.1714  1008.3688  0.108769 -378.771755 -378.764646 -378.763701 -378.802916  26.701 -1445.753126 -1453.735040 -1461.438968 -1351.304863
4672      gdb_4673                  c1c(ncn1C=O)N       7.54937    1.313760    1.120320   3.4107   64.58 -0.2070 -0.0449  0.1620   977.5432  0.097301 -394.832761 -394.825817 -394.824873 -394.863832  25.527 -1335.430768 -1342.627042 -1349.738601 -1247.303404
4673      gdb_4674                  c1cn(cc1O)C=O       7.09131    1.301630    1.099770   2.5436   64.35 -0.2131 -0.0345  0.1786   983.6472  0.096143 -398.648191 -398.641255 -398.640311 -398.679270  25.675 -1380.486542 -1387.688463 -1394.800022 -1292.724388
4674      gdb_4675                  c1c(ncn1C=O)O       7.65149    1.318010    1.124340   1.4957   59.47 -0.2249 -0.0531  0.1718   952.4057  0.085044 -414.712214 -414.705610 -414.704666 -414.743045  24.113 -1272.057379 -1278.578453 -1285.097016 -1190.516977
4675      gdb_4676               Cc1ccc([nH]1)C#C       5.95977    1.326880    1.092650   2.0025   81.59 -0.1934  0.0027  0.1960  1053.0685  0.118930 -325.544761 -325.537005 -325.536061 -325.576717  28.927 -1588.592372 -1597.058096 -1605.355647 -1488.521629
4676      gdb_4677               Cc1ccc([nH]1)C#N       5.97723    1.334040    1.098090   4.9778   74.53 -0.2233 -0.0202  0.2032  1024.5245  0.108980 -341.650841 -341.643526 -341.642581 -341.682628  26.513 -1506.554355 -1514.407630 -1522.111558 -1412.754937
4677      gdb_4678                  Cc1ccc(o1)C#C       5.84372    1.385390    1.127750   1.2162   77.65 -0.2078 -0.0163  0.1915  1015.6303  0.106310 -345.412792 -345.405354 -345.404410 -345.444426  27.506 -1518.051575 -1525.828294 -1533.532850 -1424.516339
4678      gdb_4679                  Cc1ccc(o1)C#N       5.87172    1.391960    1.133150   5.1787   70.66 -0.2397 -0.0408  0.1988   988.2020  0.096213 -361.516351 -361.509320 -361.508376 -361.547821  25.208 -1434.431608 -1441.574543 -1448.686103 -1347.170834
4679      gdb_4680               Cc1cnc([nH]1)C#C       6.35629    1.342840    1.116350   3.9132   76.82 -0.2114 -0.0127  0.1987  1022.6158  0.107672 -341.600576 -341.593136 -341.592192 -341.632172  27.438 -1475.012615 -1482.787452 -1490.492007 -1381.093343
4680      gdb_4681               Cc1cnc([nH]1)C#N       6.36013    1.350880    1.122020   6.1124   70.13 -0.2415 -0.0375  0.2039   994.7718  0.097496 -357.703903 -357.696857 -357.695913 -357.735336  25.209 -1391.247066 -1398.379961 -1405.491521 -1303.602884
4681      gdb_4682                  Cc1cnc(o1)C#C       6.21145    1.402330    1.152250   2.1539   72.80 -0.2288 -0.0338  0.1951   985.6957  0.095007 -361.469510 -361.462309 -361.461365 -361.500957  26.141 -1405.038459 -1412.074718 -1419.186277 -1317.763252
4682      gdb_4683                  Cc1cnc(o1)C#N       6.23110    1.409390    1.157700   5.4941   66.25 -0.2607 -0.0606  0.2001   959.1552  0.084648 -377.569792 -377.562952 -377.562008 -377.601074  24.061 -1319.362145 -1325.735754 -1332.254318 -1238.360774
4683      gdb_4684               Cc1[nH]c(cn1)C#C       6.52468    1.323290    1.107770   3.1128   76.28 -0.2112 -0.0084  0.2029  1026.7743  0.107596 -341.605347 -341.597805 -341.596860 -341.637245  27.586 -1478.006461 -1485.717291 -1493.421219 -1384.276696
4684      gdb_4685               Cc1[nH]c(cn1)C#N       6.53493    1.330410    1.113060   4.2596   69.50 -0.2437 -0.0324  0.2113   998.6408  0.097519 -357.709717 -357.702586 -357.701642 -357.741496  25.246 -1394.895404 -1401.974960 -1409.086520 -1307.468340
4685      gdb_4686                  Cc1ncc(o1)C#C       6.36973    1.380850    1.142900   1.0856   72.38 -0.2273 -0.0285  0.1988   990.0043  0.094983 -361.474479 -361.467204 -361.466260 -361.506129  26.244 -1408.156551 -1415.146374 -1422.257934 -1321.008729
4686      gdb_4687                  Cc1ncc(o1)C#N       6.39015    1.387780    1.148310   3.6381   65.63 -0.2626 -0.0542  0.2084   962.8490  0.084757 -377.576096 -377.569205 -377.568260 -377.607603  24.037 -1323.317962 -1329.659568 -1336.177504 -1242.457780
4687      gdb_4688               C#Cc1ccc([nH]1)N       6.11546    1.338440    1.101030   2.6039   78.36 -0.1786  0.0095  0.1881  1018.6113  0.108032 -341.589678 -341.582078 -341.581134 -341.621171  28.828 -1468.174022 -1475.848457 -1483.553013 -1374.190117
4688      gdb_4689               c1cc([nH]c1C#N)N       6.14759    1.346360    1.106760   5.9805   71.66 -0.2029 -0.0116  0.1914   989.5458  0.098108 -357.696558 -357.689435 -357.688491 -357.727779  26.436 -1386.638013 -1393.722589 -1400.834149 -1298.860799
4689      gdb_4690                  C#Cc1ccc(o1)N       5.98477    1.403800    1.138390   2.4284   75.37 -0.1846 -0.0040  0.1806   979.7332  0.095432 -361.460668 -361.453402 -361.452457 -361.491852  27.529 -1399.490025 -1406.485495 -1413.596427 -1312.049783
4690      gdb_4691                  c1cc(oc1C#N)N       6.02169    1.411430    1.144550   6.2490   68.56 -0.2113 -0.0269  0.1844   951.6988  0.085429 -377.565536 -377.558735 -377.557790 -377.596459  25.180 -1316.691467 -1323.089549 -1329.607485 -1235.464820
4691      gdb_4692               C#Cc1[nH]c(cn1)N       6.50753    1.356050    1.125430   4.1292   73.71 -0.1961 -0.0070  0.1891   987.9533  0.096723 -357.644745 -357.637452 -357.636508 -357.676019  27.297 -1354.124889 -1361.102789 -1368.214349 -1266.380933
4692      gdb_4693             c1c([nH]c(n1)C#N)N       6.52365    1.365240    1.131550   6.9196   67.47 -0.2201 -0.0304  0.1897   959.5464  0.086534 -373.748836 -373.741955 -373.741011 -373.779884  25.114 -1270.838757 -1277.186010 -1283.704574 -1189.330358
4693      gdb_4694                  C#Cc1ncc(o1)N       6.34086    1.423410    1.163850   3.3544   70.94 -0.2023 -0.0233  0.1790   949.4230  0.084005 -377.516234 -377.509194 -377.508250 -377.547289  26.186 -1285.754018 -1292.002125 -1298.520689 -1204.610202
4694      gdb_4695                c1c(oc(n1)C#N)N       6.37174    1.431650    1.170140   6.7447   64.64 -0.2284 -0.0484  0.1800   922.2497  0.073698 -393.617869 -393.611222 -393.610278 -393.648691  24.107 -1200.926724 -1206.532262 -1212.457830 -1126.014072
4695      gdb_4696             c1c([nH]c(n1)N)C#N       6.77986    1.344630    1.123740   5.2236   66.53 -0.2207 -0.0218  0.1989   962.1383  0.086890 -373.760273 -373.753457 -373.752513 -373.791185  25.102 -1278.015577 -1284.403619 -1290.922182 -1196.421837
4696      gdb_4697                  C#Cc1cnc(o1)N       6.58257    1.399630    1.155230   1.9726   69.58 -0.2047 -0.0143  0.1905   953.2032  0.084408 -377.527126 -377.520181 -377.519237 -377.558022  26.113 -1292.588846 -1298.896567 -1305.415130 -1211.345256
4697      gdb_4698                c1c(oc(n1)N)C#N       6.61705    1.407590    1.161450   5.0286   63.03 -0.2336 -0.0380  0.1957   925.3770  0.074215 -393.630217 -393.623660 -393.622716 -393.660930  23.929 -1208.675205 -1214.337219 -1220.262787 -1133.694155
4698      gdb_4699               C#Cc1ccc([nH]1)O       6.19237    1.344540    1.104680   1.9204   73.17 -0.1839  0.0092  0.1932   993.8452  0.095486 -361.468157 -361.460805 -361.459860 -361.499376  27.915 -1404.189439 -1411.130944 -1418.241876 -1316.771161
4699      gdb_4700               c1cc([nH]c1C#N)O       6.22265    1.351710    1.110480   5.6350   66.44 -0.2128 -0.0138  0.1990   965.3982  0.085628 -377.574450 -377.567605 -377.566661 -377.605404  25.367 -1322.285082 -1328.655554 -1335.174117 -1241.077888
4700      gdb_4701               C#Cc1[nH]c(cn1)O       6.57104    1.363840    1.129420   3.2449   68.73 -0.2017 -0.0082  0.1935   962.9051  0.084153 -377.522164 -377.515114 -377.514170 -377.553187  26.375 -1289.475147 -1295.716979 -1302.235542 -1208.311250
4701      gdb_4702               C#Cc1cnc([nH]1)O       6.87470    1.341890    1.122740   1.7961   67.71 -0.2040 -0.0033  0.2007   966.2839  0.084717 -377.535726 -377.528833 -377.527889 -377.566584  26.053 -1297.985424 -1304.325775 -1310.844338 -1216.717988
4702      gdb_4703             c1c([nH]c(n1)O)C#N       6.89695    1.349350    1.128560   4.0721   61.29 -0.2351 -0.0276  0.2075   938.1631  0.074700 -393.640069 -393.633629 -393.632685 -393.670711  23.630 -1214.857424 -1220.592856 -1226.518424 -1139.831820
4703      gdb_4704                  C#Cc1cnc(o1)O       6.75649    1.399240    1.159180   0.4061   64.20 -0.2209 -0.0229  0.1979   931.4661  0.072311 -397.403167 -397.396604 -397.395659 -397.433838  24.435 -1227.074397 -1232.733273 -1238.658213 -1152.427181
4704      gdb_4705               Cc1ccc([nH]1)C=O       6.43994    1.263940    1.063580   4.9284   75.65 -0.2193 -0.0394  0.1798  1065.2701  0.119477 -362.725511 -362.717959 -362.717015 -362.757611  27.211 -1565.338771 -1573.931879 -1582.229431 -1465.102366
4705      gdb_4706                  Cc1ccc(o1)C=O       4.77034    1.495760    1.146820   4.2660   70.99 -0.2364 -0.0540  0.1825   991.1672  0.106894 -382.593064 -382.585815 -382.584870 -382.624870  25.876 -1494.498025 -1502.392715 -1510.096643 -1400.814696
4706      gdb_4707               Cc1cnc([nH]1)C=O       6.82404    1.279820    1.085000   6.4370   71.35 -0.2365 -0.0551  0.1815  1036.6593  0.107913 -378.776984 -378.769658 -378.768714 -378.808829  25.973 -1449.034370 -1456.880115 -1464.584671 -1355.015324
4707      gdb_4708                  Cc1cnc(o1)C=O       6.70868    1.329370    1.117240   5.1554   66.76 -0.2544 -0.0732  0.1812  1000.9304  0.095245 -398.646232 -398.639115 -398.638171 -398.677881  24.834 -1379.257252 -1386.345594 -1393.457153 -1291.852778
4708      gdb_4709               Cc1[nH]c(cn1)C=O       6.92077    1.270290    1.080530   4.9693   69.87 -0.2383 -0.0516  0.1868  1037.3360  0.107891 -378.783702 -378.776226 -378.775282 -378.816288  26.040 -1453.249976 -1461.001594 -1468.706150 -1359.695914
4709      gdb_4710                  Cc1ncc(o1)C=O       5.14764    1.483260    1.159770   2.2478   65.41 -0.2601 -0.0667  0.1934   967.1614  0.095457 -398.652974 -398.645835 -398.644891 -398.684905  24.717 -1383.487918 -1390.562454 -1397.674014 -1296.260402
4710      gdb_4711               c1cc([nH]c1C=O)N       6.60634    1.275920    1.071300   5.9825   73.32 -0.1981 -0.0304  0.1678  1028.8290  0.108618 -378.772028 -378.764693 -378.763748 -378.803466  27.151 -1445.924436 -1453.764533 -1461.468461 -1351.649993
4711      gdb_4712                  c1cc(oc1C=O)N       4.90416    1.516450    1.159330   5.2676   69.60 -0.2077 -0.0399  0.1678   954.3639  0.096207 -398.643887 -398.636930 -398.635985 -398.675033  25.802 -1377.785743 -1384.974486 -1392.085418 -1290.065633
4712      gdb_4713             c1c([nH]c(n1)C=O)N       6.98265    1.293120    1.093290   7.2132   69.25 -0.2145 -0.0476  0.1669  1000.1987  0.097019 -394.822424 -394.815315 -394.814371 -394.853727  25.860 -1328.944208 -1336.036942 -1343.148502 -1240.962426
4713      gdb_4714                c1c(oc(n1)C=O)N       6.85088    1.347910    1.127360   6.6446   65.91 -0.2229 -0.0616  0.1613   963.4328  0.084338 -414.694901 -414.688016 -414.687072 -414.726003  24.850 -1261.193316 -1267.538060 -1274.056623 -1179.822969
4714      gdb_4715                c1c(oc(n1)N)C=O       5.34552    1.502080    1.173260   3.5915   63.56 -0.2301 -0.0514  0.1787   929.8588  0.084970 -414.708497 -414.701732 -414.700788 -414.739526  24.579 -1269.724928 -1276.144973 -1282.663537 -1188.308773
4715      gdb_4716               c1cc([nH]c1C=O)O       6.67247    1.281360    1.074940   5.1245   67.67 -0.2087 -0.0340  0.1746  1003.4623  0.096217 -398.650243 -398.643209 -398.642265 -398.681402  26.008 -1381.774190 -1388.914615 -1396.026175 -1294.062237
4716      gdb_4717             c1c([nH]c(n1)O)C=O       7.24235    1.290110    1.095050   4.2199   61.82 -0.2296 -0.0482  0.1815   974.2260  0.085240 -414.715047 -414.708360 -414.707415 -414.745980  24.353 -1273.835112 -1280.304103 -1286.822039 -1192.358716
4717      gdb_4718               Cc1cc([nH]c1)C#C       6.71829    1.261280    1.068940   1.5676   80.85 -0.1975  0.0023  0.1998  1073.5460  0.118910 -325.542250 -325.534457 -325.533513 -325.574241  29.039 -1587.016697 -1595.459203 -1603.756754 -1486.967917
4718      gdb_4719               Cc1cc([nH]c1)C#N       6.69457    1.269100    1.073950   4.6020   73.91 -0.2277 -0.0210  0.2066  1044.8282  0.108955 -341.648022 -341.640666 -341.639722 -341.679866  26.609 -1504.785407 -1512.612955 -1520.317510 -1411.021757
4719      gdb_4720               Cc1c[nH]c(n1)C#C       6.50076    1.338510    1.117640   3.3026   76.21 -0.2131 -0.0130  0.2001  1022.8384  0.107459 -341.600869 -341.593377 -341.592432 -341.632588  27.633 -1475.196475 -1482.938681 -1490.642609 -1381.354387
4720      gdb_4721               Cc1c[nH]c(n1)C#N       6.49870    1.345990    1.122800   5.4786   69.64 -0.2427 -0.0383  0.2044   995.4189  0.097292 -357.703933 -357.696843 -357.695898 -357.735467  25.388 -1391.265892 -1398.371176 -1405.482108 -1303.685088
4721      gdb_4722                  Cc1cc(oc1)C#C       7.00799    1.273960    1.085240   1.3227   76.71 -0.2130 -0.0176  0.1954  1049.6620  0.106426 -345.408168 -345.400716 -345.399772 -345.439814  27.520 -1515.149973 -1522.917907 -1530.622463 -1421.622267
4722      gdb_4723                  Cc1cc(oc1)C#N       6.98070    1.281620    1.090140   5.1289   69.77 -0.2454 -0.0427  0.2027  1021.7622  0.096334 -361.511275 -361.504227 -361.503282 -361.542758  25.226 -1431.246373 -1438.378640 -1445.489572 -1343.993756
4723      gdb_4724                  Cc1coc(n1)C#C       6.77206    1.351280    1.134410   1.3315   71.92 -0.2323 -0.0350  0.1973   999.7129  0.094967 -361.467610 -361.460404 -361.459459 -361.499049  26.233 -1403.846192 -1410.879313 -1417.990245 -1316.565965
4724      gdb_4725                  Cc1coc(n1)C#N       6.76149    1.358660    1.139320   5.0461   65.43 -0.2639 -0.0623  0.2016   973.2393  0.084622 -377.567486 -377.560640 -377.559696 -377.598762  24.150 -1317.915110 -1324.284953 -1330.803517 -1236.909973
4725      gdb_4726               C#Cc1cc(c[nH]1)N       6.83480    1.276480    1.077110   1.9515   77.61 -0.1803  0.0037  0.1840  1036.3712  0.107953 -341.585805 -341.578158 -341.577214 -341.617291  29.086 -1465.743680 -1473.388622 -1481.093177 -1371.755382
4726      gdb_4727               c1c(c[nH]c1C#N)N       6.82123    1.284690    1.082500   5.1426   70.86 -0.2028 -0.0193  0.1835  1007.5278  0.098002 -357.691841 -357.684661 -357.683716 -357.723091  26.662 -1383.678053 -1390.726861 -1397.837793 -1295.919037
4727      gdb_4728               C#Cc1[nH]cc(n1)N       6.60352    1.359650    1.129130   3.0813   73.49 -0.1892 -0.0114  0.1777   984.9241  0.096743 -357.648666 -357.641421 -357.640476 -357.679780  27.505 -1356.585352 -1363.593372 -1370.704304 -1268.740994
4728      gdb_4729             c1c(nc([nH]1)C#N)N       6.61592    1.367430    1.134720   5.6750   67.06 -0.2123 -0.0360  0.1763   957.3647  0.086576 -373.752148 -373.745328 -373.744383 -373.783037  25.257 -1272.917067 -1279.302598 -1285.820534 -1191.308894
4729      gdb_4730                  C#Cc1cc(co1)N       7.10397    1.291630    1.094430   2.1867   73.46 -0.1972 -0.0158  0.1814  1012.0052  0.095583 -361.451949 -361.444707 -361.443763 -361.483126  27.423 -1394.018774 -1401.029304 -1408.140864 -1306.574139
4730      gdb_4731                  c1c(coc1C#N)N       7.08337    1.299840    1.099720   5.8065   66.73 -0.2215 -0.0406  0.1809   984.0114  0.085464 -377.555319 -377.548493 -377.547548 -377.586288  25.160 -1310.280208 -1316.662602 -1323.180538 -1229.082426
4731      gdb_4732                  C#Cc1nc(co1)N       6.85767    1.375540    1.147150   1.7698   69.16 -0.2068 -0.0332  0.1735   961.1540  0.084192 -377.515171 -377.508193 -377.507249 -377.546132  26.116 -1285.086976 -1291.373989 -1297.892552 -1203.884174
4732      gdb_4733                c1c(nc(o1)C#N)N       6.85909    1.383470    1.152560   5.5698   62.84 -0.2308 -0.0600  0.1709   934.5260  0.073831 -393.615452 -393.608849 -393.607905 -393.646206  24.063 -1199.410035 -1205.043183 -1210.968751 -1124.454712
4733      gdb_4734               C#Cc1cc(c[nH]1)O       6.93409    1.277220    1.078560   0.6778   72.90 -0.1906 -0.0016  0.1890  1012.0655  0.095463 -361.463401 -361.456010 -361.455066 -361.494659  28.009 -1401.205007 -1408.122038 -1415.233598 -1313.811201
4734      gdb_4735               c1c(c[nH]c1C#N)O       6.92592    1.285030    1.083920   3.4338   66.28 -0.2170 -0.0253  0.1918   983.5126  0.085535 -377.568744 -377.561837 -377.560893 -377.599752  25.526 -1318.704516 -1325.036082 -1331.554645 -1237.531207
4735      gdb_4736               C#Cc1[nH]cc(n1)O       6.68915    1.364120    1.133060   2.5517   68.80 -0.2026 -0.0185  0.1841   960.1578  0.084570 -377.529309 -377.522448 -377.521504 -377.560112  26.095 -1293.958699 -1300.319130 -1306.837693 -1212.656750
4736      gdb_4737             c1c(nc([nH]1)C#N)O       6.70788    1.371080    1.138390   4.0610   62.44 -0.2295 -0.0440  0.1855   933.0819  0.074389 -393.631867 -393.625424 -393.624480 -393.662465  23.813 -1209.710595 -1215.444145 -1221.369712 -1134.657381
4737      gdb_4738                  C#Cc1nc(co1)O       6.95590    1.378980    1.150830   0.4111   64.69 -0.2222 -0.0417  0.1805   936.9924  0.071947 -397.394043 -397.387419 -397.386474 -397.424738  24.708 -1221.349005 -1226.969603 -1232.894543 -1146.716849
4738      gdb_4739                c1c(nc(o1)C#N)O       6.96497    1.385770    1.155810   3.6918   58.43 -0.2505 -0.0693  0.1811   910.9971  0.061569 -413.493221 -413.486966 -413.486022 -413.523728  22.617 -1134.979921 -1139.942890 -1145.275461 -1066.607168
4739      gdb_4740               Cc1cc([nH]c1)C=O       6.99473    1.247630    1.065770   2.9414   74.58 -0.2238 -0.0426  0.1812  1065.9241  0.119835 -362.727977 -362.720480 -362.719536 -362.760126  27.012 -1566.886208 -1575.513829 -1583.811381 -1466.680551
4740      gdb_4741               Cc1c[nH]c(n1)C=O       5.19121    1.409840    1.116390   5.7099   70.63 -0.2377 -0.0562  0.1815  1012.5574  0.107755 -378.777177 -378.769832 -378.768888 -378.809143  26.128 -1449.155479 -1456.989302 -1464.693857 -1355.212362
4741      gdb_4742                  Cc1cc(oc1)C=O       7.17912    1.252210    1.073330   4.4869   70.11 -0.2419 -0.0566  0.1852  1049.7503  0.107007 -382.587598 -382.580315 -382.579371 -382.619419  25.899 -1491.068061 -1498.941416 -1506.645971 -1397.394145
4742      gdb_4743                  Cc1coc(n1)C=O       7.04127    1.319590    1.119030   3.6216   65.48 -0.2576 -0.0748  0.1828  1001.4822  0.095391 -398.646755 -398.639649 -398.638705 -398.678418  24.849 -1379.585439 -1386.680683 -1393.792243 -1292.189751
4743      gdb_4744               c1c(c[nH]c1C=O)N       7.12441    1.262080    1.073570   3.7217   71.84 -0.1972 -0.0403  0.1569  1027.7607  0.108962 -378.771882 -378.764602 -378.763658 -378.803302  26.993 -1445.832819 -1453.707430 -1461.411985 -1351.547082
4744      gdb_4745             c1c(nc([nH]1)C=O)N       5.30069    1.431660    1.128700   5.7630   68.81 -0.2077 -0.0527  0.1550   974.1576  0.097171 -394.826315 -394.819313 -394.818369 -394.857462  25.911 -1331.385845 -1338.545723 -1345.657282 -1243.306172
4745      gdb_4746                  c1c(coc1C=O)N       7.29124    1.268130    1.081650   5.2166   67.31 -0.2164 -0.0547  0.1618  1011.4226  0.096159 -398.631617 -398.624565 -398.623621 -398.662899  25.805 -1370.086208 -1377.215338 -1384.326897 -1282.451438
4746      gdb_4747                c1c(nc(o1)C=O)N       7.15073    1.341210    1.130680   4.4168   63.31 -0.2243 -0.0723  0.1520   962.2454  0.084640 -414.694677 -414.687839 -414.686894 -414.725760  24.716 -1261.052754 -1267.426990 -1273.944926 -1179.670484
4747      gdb_4748               c1c(c[nH]c1C=O)O       7.21154    1.263720    1.075290   2.4881   67.10 -0.2115 -0.0457  0.1658  1002.6273  0.096469 -398.649172 -398.642159 -398.641214 -398.680339  25.897 -1381.102128 -1388.255731 -1395.366663 -1293.395195
4748      gdb_4749             c1c(nc([nH]1)C=O)O       5.36217    1.436610    1.133050   4.5166   63.84 -0.2249 -0.0602  0.1647   949.4311  0.084995 -414.706681 -414.700049 -414.699105 -414.737561  24.456 -1268.585372 -1275.088875 -1281.607439 -1187.075718
4749      gdb_4750                c1c(nc(o1)C=O)O       7.24366    1.344360    1.133920   2.8455   58.67 -0.2435 -0.0806  0.1630   937.7311  0.072361 -434.572854 -434.566354 -434.565410 -434.603695  23.308 -1196.878664 -1202.576445 -1208.502013 -1122.082101
4750      gdb_4751                  Cn1ccc(c1)C#C       6.52424    1.293180    1.086860   3.1257   78.97 -0.2020  0.0165  0.2185  1055.5507  0.118998 -325.533012 -325.525300 -325.524356 -325.565136  28.454 -1581.219769 -1589.713103 -1598.010654 -1481.254447
4751      gdb_4752                  Cn1ccc(c1)C#N       6.50196    1.302230    1.092550   6.7567   72.24 -0.2320 -0.0047  0.2273  1026.1210  0.109133 -341.641509 -341.634252 -341.633308 -341.673432  25.997 -1500.698441 -1508.588112 -1516.292667 -1406.984365
4752      gdb_4753                  Cn1cc(nc1)C#C       6.99022    1.309100    1.110350   4.5293   74.50 -0.2142  0.0046  0.2189  1025.3779  0.107701 -341.590678 -341.583205 -341.582261 -341.622634  27.034 -1468.801531 -1476.555660 -1484.260215 -1375.108162
4753      gdb_4754                  Cn1cc(nc1)C#N       6.95919    1.318140    1.116060   7.8544   67.84 -0.2485 -0.0188  0.2297   996.7673  0.097646 -357.697006 -357.689938 -357.688994 -357.728852  24.716 -1386.919137 -1394.038226 -1401.149786 -1299.534116
4754      gdb_4755                  Cn1ccc(c1)C=O       6.79604    1.254440    1.066180   5.9095   72.68 -0.2272 -0.0243  0.2029  1060.4966  0.119621 -362.714456 -362.706910 -362.705966 -362.746985  26.722 -1558.401659 -1566.998532 -1575.296084 -1458.434455
4755      gdb_4756                  Cn1cc(nc1)C=O       7.21180    1.270830    1.087870   7.3756   68.27 -0.2391 -0.0354  0.2037  1032.0622  0.108105 -378.768790 -378.761421 -378.760477 -378.801227  25.487 -1443.892561 -1451.711324 -1459.415879 -1350.245001
4756      gdb_4757               Cc1coc(=NC)[nH]1       6.70186    1.295230    1.100380   3.5713   70.61 -0.1828  0.0367  0.2195  1078.4152  0.129660 -379.946711 -379.938127 -379.937183 -379.980323  29.809 -1555.196970 -1564.030414 -1572.920962 -1448.915771
4757      gdb_4758               CN=c1[nH]c(co1)N       6.75293    1.312970    1.111510   4.0331   66.85 -0.1791  0.0483  0.2274  1040.1251  0.119306 -395.989996 -395.981925 -395.980981 -396.022567  29.157 -1433.754526 -1442.020702 -1450.318254 -1333.197464
4758      gdb_4759               CN=c1[nH]c(co1)O       6.85317    1.317070    1.112730   3.8299   62.22 -0.1817  0.0435  0.2252  1015.3843  0.106156 -415.866103 -415.857875 -415.856931 -415.899336  28.715 -1368.281492 -1375.560596 -1383.265152 -1274.877405
4759      gdb_4760               Cc1c[nH]c(=NC)o1       4.47434    1.530230    1.156990   3.3022   70.72 -0.1817  0.0364  0.2181  1027.9647  0.129684 -379.948300 -379.939758 -379.938814 -379.981937  29.726 -1556.194082 -1565.053882 -1573.944429 -1449.928570
4760      gdb_4761               CN=c1[nH]cc(o1)N       4.54135    1.554050    1.170090   3.9597   66.96 -0.1716  0.0535  0.2251   991.8745  0.119046 -395.991540 -395.983339 -395.982395 -396.024428  29.344 -1434.723400 -1442.908000 -1451.205551 -1334.365258
4761      gdb_4762               CN=c1[nH]cc(o1)O       4.60011    1.550530    1.170290   1.9970   62.43 -0.1810  0.0514  0.2324   970.8160  0.106211 -415.868926 -415.860765 -415.859821 -415.901953  28.515 -1370.052950 -1377.374097 -1385.078653 -1276.519596
4762      gdb_4763                  Cc1coc(=NC)o1       6.64087    1.331500    1.124590   3.3431   66.59 -0.2082  0.0245  0.2326  1049.2774  0.117679 -399.819713 -399.811664 -399.810720 -399.853181  27.942 -1487.775521 -1496.056130 -1504.353681 -1388.141524
4763      gdb_4764                  CN=c1occ(o1)N       6.78963    1.337130    1.131740   2.5057   62.56 -0.2102  0.0221  0.2323  1016.2523  0.106613 -415.864258 -415.856265 -415.855321 -415.897909  27.635 -1367.123738 -1374.550307 -1382.254862 -1273.981949
4764      gdb_4765                  CN=c1occ(o1)O       6.79177    1.355300    1.137820   1.7753   58.18 -0.2044  0.0454  0.2498   986.7898  0.093858 -435.740609 -435.732638 -435.731694 -435.774046  26.997 -1301.803816 -1308.355637 -1315.467197 -1215.265305
4765      gdb_4766                Cc1cc([nH]c1)CO       6.06009    1.182990    1.040300   0.7733   72.73 -0.1986  0.0358  0.2344  1136.9757  0.143052 -363.901216 -363.892974 -363.892030 -363.934265  30.037 -1675.252620 -1685.189852 -1694.673396 -1562.240759
4766      gdb_4767                Cc1c[nH]c(n1)CO       6.43830    1.258350    1.072000   2.9029   68.05 -0.2052  0.0386  0.2438  1084.7783  0.131241 -379.963948 -379.955772 -379.954828 -379.997011  29.036 -1566.013343 -1575.102811 -1583.993358 -1459.387641
4767      gdb_4768                   Cc1coc(n1)CN       4.60365    1.409410    1.099750   1.7140   66.83 -0.2314  0.0111  0.2424  1066.6708  0.131598 -379.957032 -379.948955 -379.948010 -379.990221  28.505 -1561.673491 -1570.825082 -1579.715002 -1455.126855
4768      gdb_4769                   Cc1cc(oc1)CO       4.92140    1.296620    1.052460   1.5079   68.14 -0.2147  0.0185  0.2332  1100.9877  0.130368 -383.768265 -383.760255 -383.759311 -383.801104  28.778 -1604.095609 -1613.289871 -1622.180418 -1497.689535
4769      gdb_4770                   Cc1coc(n1)CO       4.59276    1.451330    1.118130   2.7234   63.55 -0.2389  0.0026  0.2415  1028.7965  0.118691 -399.835056 -399.827124 -399.826180 -399.868005  27.701 -1497.403391 -1505.757419 -1514.054970 -1397.443718
4770      gdb_4771                CCc1cc(c[nH]1)C       5.41812    1.187380    1.055930   1.6867   79.98 -0.1898  0.0512  0.2410  1188.3876  0.166056 -327.978773 -327.970106 -327.969162 -328.012337  31.712 -1860.253568 -1871.701842 -1882.371378 -1734.449936
4771      gdb_4772                   CCc1cc(co1)C       5.76952    1.202830    1.074020   0.6057   75.79 -0.2072  0.0279  0.2351  1159.4360  0.153713 -347.850078 -347.841761 -347.840816 -347.883184  30.202 -1791.767236 -1802.546585 -1812.622497 -1672.413769
4772      gdb_4773                CCc1cc(c[nH]1)N       5.43990    1.202540    1.065530   1.7346   76.33 -0.1691  0.0534  0.2225  1148.9617  0.155055 -344.022069 -344.013490 -344.012545 -344.055393  31.767 -1738.818026 -1749.432341 -1759.508253 -1619.241166
4773      gdb_4774                   CCc1cc(co1)N       5.84834    1.216950    1.081050   1.4957   72.19 -0.1873  0.0318  0.2190  1120.7969  0.142881 -363.893707 -363.885580 -363.884636 -363.926441  30.085 -1670.540655 -1680.550051 -1690.033594 -1557.331128
4774      gdb_4775                CCc1cc(c[nH]1)O       5.49472    1.202670    1.066090   1.9000   71.86 -0.1797  0.0481  0.2278  1123.8479  0.142518 -363.900020 -363.891654 -363.890710 -363.933199  30.780 -1674.502119 -1684.361540 -1693.845084 -1561.571834
4775      gdb_4776                   CCc1cc(co1)O       5.90202    1.217640    1.082310   2.0019   67.89 -0.1984  0.0250  0.2234  1095.8809  0.130184 -383.770175 -383.762170 -383.761226 -383.802915  29.164 -1605.294151 -1614.491551 -1623.382098 -1498.825954
4776      gdb_4777                CCc1[nH]cc(n1)C       4.44284    1.386120    1.098020   3.0634   75.34 -0.2057  0.0413  0.2470  1115.6372  0.154683 -344.043651 -344.035211 -344.034267 -344.077539  30.389 -1752.360926 -1763.062464 -1773.139004 -1633.137981
4777      gdb_4778                   CCc1nc(co1)C       5.64006    1.270390    1.122260   1.0460   71.27 -0.2268  0.0137  0.2405  1107.1733  0.142290 -363.915636 -363.907486 -363.906542 -363.948859  29.031 -1684.301299 -1694.296263 -1703.779806 -1571.398625
4778      gdb_4779                   CCc1nc(co1)N       5.71330    1.290090    1.132370   1.3704   67.85 -0.1967  0.0168  0.2135  1067.6646  0.131551 -379.962675 -379.954743 -379.953799 -379.995527  28.889 -1565.214524 -1574.457104 -1583.347652 -1458.456418
4779      gdb_4780                CCc1[nH]cc(n1)O       4.65380    1.382010    1.121740   2.8274   67.78 -0.1923  0.0358  0.2280  1053.8380  0.131787 -379.971876 -379.964031 -379.963087 -380.004859  28.911 -1570.988234 -1580.285408 -1589.175955 -1464.312332
4780      gdb_4781                   CCc1nc(co1)O       5.76106    1.293550    1.136180   1.1878   63.66 -0.2130  0.0082  0.2213  1042.4280  0.119255 -399.841992 -399.834386 -399.833442 -399.874647  27.562 -1501.755794 -1510.314389 -1518.611941 -1401.611633
4781      gdb_4782                Cc1cc([nH]c1)NC       5.51804    1.229460    1.082650   1.3046   76.44 -0.1805  0.0563  0.2368  1141.6766  0.154813 -344.015697 -344.007108 -344.006164 -344.049194  31.141 -1734.819539 -1745.427579 -1755.504118 -1615.351238
4782      gdb_4783                   Cc1cc(oc1)NC       6.60103    1.237540    1.070470   1.4289   73.34 -0.1751  0.0460  0.2211  1121.5928  0.142296 -363.889257 -363.880918 -363.879974 -363.922291  30.072 -1667.748240 -1677.624604 -1687.108147 -1554.726966
4783      gdb_4784                CNc1cc(c[nH]1)N       5.58553    1.243180    1.089860   1.6413   72.76 -0.1649  0.0578  0.2228  1103.8544  0.143839 -360.058998 -360.050512 -360.049568 -360.092199  31.169 -1613.387135 -1623.170628 -1632.654171 -1500.110465
4784      gdb_4785                   CNc1cc(co1)N       6.71413    1.253670    1.077270   1.0743   69.59 -0.1654  0.0531  0.2185  1082.6263  0.131481 -379.933297 -379.925141 -379.924197 -379.965897  30.000 -1546.779565 -1555.881583 -1564.772130 -1439.863326
4785      gdb_4786                CNc1cc(c[nH]1)O       5.56995    1.247570    1.092730   2.0495   68.29 -0.1752  0.0519  0.2271  1078.1031  0.131249 -379.936893 -379.928600 -379.927656 -379.969975  30.202 -1549.036087 -1558.052136 -1566.942684 -1442.422308
4786      gdb_4787                   CNc1cc(co1)O       6.81667    1.254310    1.076440   2.8398   65.22 -0.1720  0.0477  0.2197  1058.0866  0.118707 -399.809907 -399.801819 -399.800875 -399.842576  29.171 -1481.622168 -1489.878303 -1498.175855 -1381.486791
4787      gdb_4788                   Cc1coc(n1)NC       6.65106    1.300700    1.109670   1.6221   68.74 -0.1940  0.0389  0.2328  1073.8753  0.131105 -379.960758 -379.952653 -379.951709 -379.993372  28.833 -1564.011589 -1573.145610 -1582.036158 -1457.104136
4788      gdb_4789                   CNc1nc(co1)N       6.73372    1.321360    1.119910   1.9370   65.10 -0.1766  0.0456  0.2222  1034.2811  0.120320 -396.008061 -396.000133 -395.999188 -396.040281  28.773 -1445.090476 -1453.446386 -1461.743310 -1344.313158
4789      gdb_4790                CNc1[nH]cc(n1)O       6.45564    1.303060    1.101560   3.6378   64.53 -0.1712  0.0591  0.2304  1037.3392  0.120237 -396.013551 -396.005634 -396.004690 -396.045750  29.007 -1448.535501 -1456.898313 -1465.195864 -1347.745005
4790      gdb_4791                   CNc1nc(co1)O       6.81795    1.324850    1.122310   2.5641   60.82 -0.1876  0.0388  0.2264  1009.1030  0.108005 -415.887704 -415.880084 -415.879140 -415.919682  27.502 -1381.836314 -1389.496944 -1397.201499 -1287.644703
4791      gdb_4792                Cc1cc([nH]c1)OC       4.94097    1.362820    1.082700   1.0938   72.07 -0.1770  0.0662  0.2432  1093.7528  0.142311 -363.893083 -363.884756 -363.883812 -363.925771  30.315 -1670.149089 -1680.032983 -1689.516527 -1556.910697
4792      gdb_4793                   Cc1cc(oc1)OC       6.88261    1.273090    1.089020   0.7803   68.71 -0.1899  0.0422  0.2321  1083.7046  0.129738 -383.763415 -383.755274 -383.754330 -383.796641  28.849 -1601.052190 -1610.164249 -1619.054796 -1494.888963
4793      gdb_4794                COc1cc(c[nH]1)N       5.00344    1.380470    1.091270   1.2867   68.31 -0.1620  0.0719  0.2340  1056.5594  0.131205 -379.936380 -379.928055 -379.927111 -379.968914  30.435 -1548.714175 -1557.710144 -1566.600691 -1441.756521
4794      gdb_4795                   COc1cc(co1)N       6.97166    1.289460    1.097460   1.1859   65.01 -0.1780  0.0494  0.2274  1044.9119  0.118914 -399.807679 -399.799727 -399.798783 -399.840357  28.782 -1480.224078 -1488.565555 -1496.863106 -1380.094349
4795      gdb_4796                COc1cc(c[nH]1)O       5.06595    1.379360    1.091700   2.1848   63.98 -0.1699  0.0672  0.2372  1032.7932  0.118538 -399.814090 -399.805888 -399.804944 -399.846642  29.547 -1484.247038 -1492.431638 -1500.729189 -1384.038243
4796      gdb_4797                Cc1c[nH]c(n1)OC       4.69443    1.489640    1.146990   1.8886   67.73 -0.1942  0.0568  0.2510  1031.2042  0.131091 -379.963967 -379.955865 -379.954921 -379.996515  28.946 -1566.025266 -1575.161169 -1584.051717 -1459.076397
4797      gdb_4798                   Cc1coc(n1)OC       6.85343    1.341470    1.137880   2.5329   64.13 -0.2145  0.0302  0.2447  1033.6868  0.118626 -399.830731 -399.822925 -399.821981 -399.863136  27.449 -1494.689415 -1503.122508 -1511.420060 -1394.388376
4798      gdb_4799                COc1[nH]cc(n1)N       4.74575    1.517370    1.159840   1.7287   64.11 -0.1709  0.0621  0.2329   992.9811  0.120194 -396.010524 -396.002521 -396.001577 -396.042777  28.954 -1446.636031 -1454.944877 -1463.242429 -1345.879421
4799      gdb_4800                   COc1nc(co1)N       6.93423    1.364200    1.149680   2.2661   60.56 -0.1912  0.0372  0.2284   993.9115  0.107863 -415.878365 -415.870753 -415.869809 -415.910336  27.372 -1375.976007 -1383.641657 -1391.346213 -1281.780004
4800      gdb_4801                COc1[nH]cc(n1)O       4.80484    1.519680    1.163000   2.0757   59.89 -0.1832  0.0565  0.2396   969.1998  0.107953 -415.891105 -415.883470 -415.882526 -415.923024  27.667 -1383.970472 -1391.621689 -1399.326245 -1289.741838
4801      gdb_4802                   COc1nc(co1)O       7.00899    1.367720    1.152780   2.0848   56.34 -0.2052  0.0294  0.2345   968.9888  0.095594 -435.757725 -435.750446 -435.749502 -435.789437  26.022 -1312.544260 -1319.530318 -1326.641877 -1224.923296
4802      gdb_4803                c1c(c[nH]c1CO)N       6.17214    1.194930    1.045540   1.8898   69.16 -0.1758  0.0374  0.2133  1098.8660  0.132119 -379.944455 -379.936353 -379.935409 -379.977075  30.045 -1553.781310 -1562.917214 -1571.807761 -1446.877622
4803      gdb_4804              c1c(nc([nH]1)CO)N       6.52018    1.274920    1.080760   2.3448   64.67 -0.1776  0.0393  0.2169  1045.8651  0.120515 -396.011062 -396.003109 -396.002165 -396.043543  28.896 -1446.973631 -1455.313853 -1463.611404 -1346.360093
4804      gdb_4805                   c1c(coc1CO)N       4.98871    1.312030    1.062250   2.5467   64.71 -0.1939  0.0213  0.2152  1062.6667  0.119542 -399.811999 -399.804188 -399.803244 -399.844429  28.678 -1482.934916 -1491.364872 -1499.662424 -1382.649566
4805      gdb_4806                 c1c(nc(o1)CO)N       4.64967    1.478000    1.131040   2.9629   60.15 -0.2084  0.0065  0.2148   990.1216  0.107897 -415.881975 -415.874240 -415.873296 -415.914537  27.620 -1378.241315 -1385.829781 -1393.534337 -1284.416169
4806      gdb_4807         [NH3+]CC1=CC([O-])=CO1       5.67499    0.840430    0.734850   7.3182   79.69 -0.1896 -0.1091  0.0805  1495.7584  0.113196 -399.763237 -399.753055 -399.752111 -399.803094  32.998 -1452.336323 -1459.278455 -1467.576006 -1356.711481
4807      gdb_4808                 c1c(nc(o1)CN)N       5.57656    1.298990    1.140760   2.4654   64.30 -0.2008  0.0087  0.2095  1035.8518  0.121055 -396.003249 -395.995483 -395.994539 -396.036023  28.258 -1442.070903 -1450.528469 -1458.826021 -1341.641225
4808      gdb_4809                 c1c(nc(o1)CN)O       6.16829    1.294040    1.125360   1.8164   59.90 -0.2158  0.0046  0.2204  1016.3040  0.108481 -415.879777 -415.872294 -415.871350 -415.912048  27.022 -1376.862050 -1384.608649 -1392.313204 -1282.854299
4809      gdb_4810                c1c(c[nH]c1CO)O       6.27441    1.195760    1.045010   0.9857   64.74 -0.1870  0.0328  0.2199  1073.6563  0.119550 -399.822284 -399.814391 -399.813446 -399.854719  29.056 -1489.388846 -1497.767347 -1506.064271 -1389.106633
4810      gdb_4811              c1c(nc([nH]1)CO)O       6.60791    1.279510    1.083370   3.2586   60.29 -0.1914  0.0337  0.2251  1019.5890  0.108278 -415.892022 -415.884421 -415.883477 -415.924232  27.587 -1384.545898 -1392.218450 -1399.923006 -1290.499869
4811      gdb_4812                 c1c(nc(o1)CO)O       4.72680    1.472960    1.131840   1.0490   56.02 -0.2250 -0.0023  0.2227   968.4501  0.095457 -435.760401 -435.752905 -435.751961 -435.792934  26.390 -1314.223474 -1321.073362 -1328.184922 -1227.117695
4812      gdb_4813                   CCc1ccn(c1)C       5.33936    1.209240    1.070130   1.9326   79.79 -0.1968  0.0477  0.2445  1172.7101  0.166110 -327.968906 -327.960311 -327.959367 -328.002699  31.031 -1854.061937 -1865.555392 -1876.224927 -1728.402004
4813      gdb_4814                   CCc1cn(cn1)C       5.83517    1.226570    1.094450   3.6016   75.45 -0.2128  0.0356  0.2484  1137.7563  0.155012 -344.032145 -344.023814 -344.022870 -344.065553  29.648 -1745.140807 -1755.910744 -1765.987284 -1625.616658
4814      gdb_4815                   Cn1ccc(c1)CO       4.66162    1.332170    1.068270   2.9779   72.09 -0.2030  0.0387  0.2417  1097.4103  0.142970 -363.890041 -363.881806 -363.880861 -363.923335  29.547 -1668.240207 -1678.181832 -1687.664748 -1555.382085
4815      gdb_4816                   Cn1cc(nc1)CO       4.94689    1.365890    1.084920   2.2895   67.69 -0.2113  0.0378  0.2491  1066.5069  0.131292 -379.950921 -379.942685 -379.941741 -379.984613  28.481 -1557.838783 -1566.890601 -1575.781148 -1451.607785
4816      gdb_4817                   CNc1ccn(c1)C       6.40419    1.227010    1.049650   1.5817   77.31 -0.1650  0.0517  0.2167  1143.7345  0.154634 -344.005267 -343.996642 -343.995698 -344.039402  30.880 -1728.274620 -1738.860069 -1748.936609 -1609.206670
4817      gdb_4818                   CNc1cn(cn1)C       5.12340    1.375250    1.104190   2.9219   72.66 -0.1762  0.0410  0.2172  1080.0663  0.143709 -360.073751 -360.065539 -360.064595 -360.106537  29.414 -1622.644775 -1632.600205 -1642.083749 -1509.107689
4818      gdb_4819                   Cn1ccc(c1)OC       6.55911    1.260170    1.071550   1.5727   72.94 -0.1812  0.0464  0.2277  1105.6305  0.142279 -363.880521 -363.872228 -363.871284 -363.913883  29.569 -1662.266321 -1672.171550 -1681.655094 -1549.450870
4819      gdb_4820                   Cn1cc(nc1)OC       7.03696    1.291340    1.106310   2.8399   68.74 -0.1917  0.0328  0.2245  1065.7767  0.131312 -379.948782 -379.940768 -379.939824 -379.981531  28.141 -1556.496541 -1565.687666 -1574.578213 -1449.673802
4820      gdb_4821                Cc1ccc([nH]1)CO       4.35549    1.396700    1.093110   2.0304   73.57 -0.1877  0.0397  0.2274  1083.5379  0.142838 -363.901108 -363.892858 -363.891913 -363.934050  30.042 -1675.184849 -1685.117061 -1694.599977 -1562.105844
4821      gdb_4822                   Cc1ccc(o1)CO       4.45834    1.391320    1.129770   1.9194   68.84 -0.2135  0.0131  0.2266  1054.5722  0.130333 -383.772959 -383.764940 -383.763996 -383.805815  28.764 -1607.041136 -1616.229751 -1625.120298 -1500.645730
4822      gdb_4823                   Cc1cnc(o1)CN       4.67349    1.389630    1.154450   2.5465   68.12 -0.2259  0.0050  0.2309  1048.9811  0.131876 -379.957645 -379.949688 -379.948744 -379.990659  28.275 -1562.058154 -1571.285046 -1580.175594 -1455.401704
4823      gdb_4824                Cc1cnc([nH]1)CO       4.52374    1.436480    1.112530   3.2218   68.36 -0.2041  0.0351  0.2392  1049.5339  0.131524 -379.963269 -379.955187 -379.954243 -379.996127  28.793 -1565.587264 -1574.735718 -1583.626266 -1458.832923
4824      gdb_4825                   Cc1cnc(o1)CO       6.55608    1.278270    1.084130   3.3044   64.21 -0.2361  0.0016  0.2377  1058.0773  0.118750 -399.836626 -399.828703 -399.827758 -399.869488  27.587 -1498.388581 -1506.748255 -1515.045179 -1398.374314
4825      gdb_4826                Cc1[nH]c(cn1)CO       4.77788    1.341330    1.103050   2.0378   68.48 -0.2155  0.0223  0.2377  1066.4404  0.131752 -379.964915 -379.956892 -379.955948 -379.997929  28.636 -1566.620144 -1575.805621 -1584.696168 -1459.963694
4826      gdb_4827                   Cc1ncc(o1)CO       4.78043    1.380850    1.140190   1.8862   64.25 -0.2362 -0.0002  0.2360  1031.4326  0.118976 -399.835230 -399.827362 -399.826418 -399.868056  27.558 -1497.512578 -1505.906766 -1514.204317 -1397.475721
4827      gdb_4828                CCc1ccc([nH]1)C       4.49296    1.302210    1.086890   1.8294   80.42 -0.1854  0.0481  0.2334  1153.5979  0.166059 -327.980814 -327.972178 -327.971234 -328.014331  31.595 -1861.534314 -1873.002041 -1883.671576 -1735.701189
4828      gdb_4829                   CCc1ccc(o1)C       4.30312    1.398940    1.131770   0.1285   76.35 -0.2017  0.0265  0.2282  1102.7218  0.153629 -347.854034 -347.845740 -347.844795 -347.887101  30.152 -1794.249661 -1805.043444 -1815.119356 -1674.871722
4829      gdb_4830                CCc1ccc([nH]1)N       4.56009    1.313060    1.092970   1.3875   76.38 -0.1770  0.0544  0.2315  1120.3562  0.155196 -344.025028 -344.016516 -344.015571 -344.058360  31.278 -1740.674825 -1751.331183 -1761.407095 -1621.102986
4830      gdb_4831                   CCc1ccc(o1)N       4.39392    1.412950    1.140580   1.3866   73.10 -0.1768  0.0409  0.2178  1068.0863  0.142722 -363.899811 -363.891656 -363.890712 -363.932549  30.054 -1674.370970 -1684.362795 -1693.846339 -1561.163953
4831      gdb_4832                CCc1ccc([nH]1)O       4.60697    1.322100    1.096790   0.8070   71.99 -0.1742  0.0604  0.2347  1093.2298  0.142589 -363.903689 -363.895420 -363.894475 -363.936524  30.608 -1676.804449 -1686.724739 -1696.207655 -1563.658302
4832      gdb_4833                   CCc1cnc(o1)C       4.59854    1.391250    1.144770   1.7932   71.71 -0.2240  0.0126  0.2366  1078.0571  0.142339 -363.917206 -363.909070 -363.908125 -363.950241  28.920 -1685.286489 -1695.290237 -1704.773153 -1572.265843
4833      gdb_4834                   CCc1cnc(o1)N       4.73063    1.404830    1.155520   1.9700   68.28 -0.1993  0.0314  0.2307  1042.3758  0.131796 -379.967938 -379.960138 -379.959194 -380.000257  28.646 -1568.517104 -1577.842515 -1586.733063 -1461.424535
4834      gdb_4835                CCc1cnc([nH]1)O       4.98077    1.320350    1.112730   2.2955   67.33 -0.1962  0.0498  0.2461  1065.7271  0.131959 -379.973239 -379.965472 -379.964527 -380.005546  28.727 -1571.843529 -1581.189648 -1590.079568 -1464.743430
4835      gdb_4836                   CCc1cnc(o1)O       4.82729    1.405390    1.159900   0.7670   63.65 -0.2159  0.0257  0.2417  1019.7811  0.119678 -399.845615 -399.838185 -399.837240 -399.877681  27.118 -1504.029259 -1512.698296 -1520.995220 -1403.515495
4836      gdb_4837                   CCc1ncc(o1)C       4.53463    1.409620    1.154010   1.7938   71.70 -0.2238  0.0126  0.2364  1073.6756  0.142397 -363.917048 -363.908929 -363.907985 -363.950180  28.895 -1685.187342 -1695.201758 -1704.685302 -1572.227565
4837      gdb_4838                   CCc1ncc(o1)N       4.61685    1.426850    1.163450   2.5795   68.64 -0.1958  0.0250  0.2208  1038.5167  0.131447 -379.961985 -379.954022 -379.953078 -379.994736  28.792 -1564.781543 -1574.004670 -1582.895218 -1457.960058
4838      gdb_4839                CCc1[nH]c(cn1)O       4.88091    1.332240    1.121730   2.5983   67.63 -0.1932  0.0457  0.2389  1062.0963  0.131327 -379.964251 -379.956206 -379.955261 -379.997320  29.184 -1566.203478 -1575.375150 -1584.265070 -1459.581541
4839      gdb_4840                Cc1ccc([nH]1)NC       4.85597    1.309740    1.108860   1.2903   76.94 -0.1781  0.0524  0.2305  1116.9229  0.154862 -344.017570 -344.009040 -344.008096 -344.050923  30.987 -1735.994863 -1746.639926 -1756.716466 -1616.436201
4840      gdb_4841                   Cc1ccc(o1)NC       4.31990    1.497970    1.146670   1.1899   73.94 -0.1720  0.0420  0.2140  1055.0073  0.142282 -363.892526 -363.884222 -363.883277 -363.925631  29.875 -1669.799566 -1679.697893 -1689.180809 -1556.822846
4841      gdb_4842                   CNc1ccc(o1)N       4.42629    1.496280    1.151600   1.9716   69.81 -0.1735  0.0408  0.2143  1025.5811  0.131335 -379.937173 -379.929013 -379.928069 -379.970067  29.561 -1549.211789 -1558.311297 -1567.201845 -1442.480039
4842      gdb_4843                CNc1ccc([nH]1)O       5.11021    1.309150    1.116280   0.2139   68.35 -0.1711  0.0627  0.2338  1061.0461  0.131271 -379.940044 -379.931832 -379.930888 -379.973028  30.040 -1551.013368 -1560.080245 -1568.970793 -1444.338093
4843      gdb_4844                   Cc1ncc(o1)NC       4.65771    1.477210    1.159840   2.6091   69.50 -0.1905  0.0259  0.2164  1032.2745  0.131022 -379.955040 -379.946935 -379.945991 -379.988002  28.607 -1560.423493 -1569.557514 -1578.448061 -1453.734413
4844      gdb_4845                   CNc1cnc(o1)N       5.03486    1.419630    1.178470   2.6589   64.87 -0.2012  0.0295  0.2307  1006.2650  0.120324 -396.005013 -395.997274 -395.996330 -396.037327  28.177 -1443.177829 -1451.652338 -1459.949889 -1342.459497
4845      gdb_4846                CNc1cnc([nH]1)O       5.43394    1.322090    1.136160   2.0174   63.84 -0.1890  0.0529  0.2419  1030.4213  0.120638 -396.009195 -396.001474 -396.000530 -396.041576  28.200 -1445.802071 -1454.287876 -1462.585427 -1345.125782
4846      gdb_4847                   CNc1cnc(o1)O       5.12511    1.422790    1.182180   1.0884   60.37 -0.2185  0.0232  0.2417   983.8120  0.108209 -415.883086 -415.875722 -415.874778 -415.915127  26.637 -1378.938477 -1386.759749 -1394.464305 -1284.786399
4847      gdb_4848                   Cc1cnc(o1)NC       6.49677    1.306740    1.105620   1.8860   69.46 -0.1917  0.0352  0.2269  1075.6951  0.131180 -379.962518 -379.954429 -379.953485 -379.995046  28.702 -1565.116005 -1574.260066 -1583.150614 -1458.154586
4848      gdb_4849                   CNc1ncc(o1)N       6.64433    1.311050    1.111770   2.9078   65.29 -0.1936  0.0337  0.2273  1042.6856  0.120176 -396.006800 -395.998850 -395.997906 -396.039136  28.443 -1444.299187 -1452.641292 -1460.938843 -1343.594660
4849      gdb_4850                CNc1[nH]c(cn1)O       4.95490    1.411670    1.133700   2.3087   64.34 -0.1731  0.0607  0.2338  1017.4576  0.120106 -396.004589 -395.996546 -395.995602 -396.037461  28.826 -1442.911765 -1451.195511 -1459.493063 -1342.543583
4850      gdb_4851                Cc1ccc([nH]1)OC       6.24659    1.271290    1.070540   1.0690   73.07 -0.1729  0.0613  0.2343  1109.6852  0.142286 -363.894901 -363.886585 -363.885641 -363.927618  30.171 -1671.289900 -1681.180697 -1690.664241 -1558.069706
4851      gdb_4852                   Cc1ccc(o1)OC       4.32855    1.572170    1.170250   1.2523   69.17 -0.1846  0.0394  0.2240  1013.8548  0.129653 -383.766607 -383.758446 -383.757502 -383.800986  28.692 -1603.055199 -1612.154707 -1621.045255 -1497.615489
4852      gdb_4853                COc1ccc([nH]1)N       6.35795    1.278890    1.077450   0.4090   68.51 -0.1704  0.0648  0.2352  1075.5384  0.131320 -379.938574 -379.930290 -379.929346 -379.971555  29.853 -1550.090930 -1559.112626 -1568.003174 -1443.413772
4853      gdb_4854                   COc1ccc(o1)N       4.43854    1.569400    1.175400   2.1570   65.09 -0.1865  0.0377  0.2243   984.9271  0.118670 -399.811250 -399.803239 -399.802295 -399.845048  28.416 -1482.464912 -1490.769366 -1499.066918 -1383.037994
4854      gdb_4855                COc1ccc([nH]1)O       6.41883    1.288060    1.080150   0.2621   64.06 -0.1633  0.0732  0.2365  1047.5976  0.118648 -399.816262 -399.808201 -399.807257 -399.848578  29.317 -1485.609987 -1493.883066 -1502.180617 -1385.253100
4855      gdb_4856                Cc1[nH]c(cn1)OC       6.63778    1.283550    1.090350   2.8899   68.62 -0.1918  0.0468  0.2386  1078.6427  0.131047 -379.955765 -379.947677 -379.946733 -379.988428  28.773 -1560.878437 -1570.023125 -1578.913673 -1454.001731
4856      gdb_4857                   Cc1ncc(o1)OC       4.82420    1.496760    1.188110   2.6229   64.73 -0.2139  0.0161  0.2300   998.5190  0.118354 -399.827946 -399.820010 -399.819066 -399.861098  27.412 -1492.941802 -1501.293320 -1509.590871 -1393.109513
4857      gdb_4858                   COc1cnc(o1)N       5.09612    1.478240    1.203160   2.1879   61.00 -0.1969  0.0336  0.2305   967.6480  0.107837 -415.878028 -415.870444 -415.869499 -415.910286  27.079 -1375.764537 -1383.447757 -1391.151685 -1281.748628
4858      gdb_4859                COc1cnc([nH]1)O       5.71981    1.339640    1.156990   2.4017   59.91 -0.1971  0.0530  0.2502   997.5556  0.107776 -415.882058 -415.874432 -415.873488 -415.914574  27.267 -1378.293398 -1385.950263 -1393.654818 -1284.439387
4859      gdb_4860                   COc1cnc(o1)O       5.19138    1.482200    1.207570   1.4901   56.53 -0.2114  0.0292  0.2406   944.8267  0.095682 -435.755731 -435.748515 -435.747571 -435.787701  25.620 -1311.293007 -1318.318598 -1325.430157 -1223.833940
4860      gdb_4861                Cc1cnc([nH]1)OC       6.71554    1.297290    1.102270   2.2702   68.49 -0.1927  0.0520  0.2446  1072.0308  0.131271 -379.963326 -379.955241 -379.954297 -379.995852  28.723 -1565.623032 -1574.769604 -1583.660151 -1458.660358
4861      gdb_4862                   Cc1cnc(o1)OC       6.65257    1.348570    1.137260   0.3393   64.69 -0.2116  0.0281  0.2397  1034.6631  0.118993 -399.835999 -399.828262 -399.827318 -399.868230  27.162 -1497.995132 -1506.471524 -1514.769075 -1397.584907
4862      gdb_4863                COc1[nH]c(cn1)N       6.83515    1.307150    1.110000   1.8658   64.18 -0.1860  0.0568  0.2428  1037.0796  0.120367 -396.006463 -395.998483 -395.997539 -396.038897  28.421 -1444.087717 -1452.410996 -1460.708548 -1343.444686
4863      gdb_4864                   COc1ncc(o1)N       6.80554    1.353350    1.143990   1.1264   60.62 -0.2144  0.0262  0.2405  1001.8234  0.107959 -415.880611 -415.873001 -415.872057 -415.912667  26.908 -1377.385393 -1385.052298 -1392.756853 -1283.242727
4864      gdb_4865                COc1[nH]c(cn1)O       6.88441    1.316720    1.113060   1.3910   59.84 -0.1829  0.0635  0.2464  1009.5839  0.107715 -415.883401 -415.875632 -415.874688 -415.915489  27.743 -1379.136143 -1386.703274 -1394.407829 -1285.013558
4865      gdb_4866                c1cc([nH]c1CO)N       4.58875    1.345840    1.096530   2.0229   69.57 -0.1814  0.0395  0.2208  1060.5353  0.132130 -379.947600 -379.939492 -379.938547 -379.980431  29.788 -1555.754826 -1564.886964 -1573.776884 -1448.983542
4866      gdb_4867                   c1cc(oc1CO)N       4.60373    1.391030    1.135900   2.5790   65.80 -0.1873  0.0266  0.2139  1022.7476  0.119345 -399.819296 -399.811378 -399.810434 -399.851893  28.751 -1487.513850 -1495.876662 -1504.174214 -1387.333293
4867      gdb_4868              c1c([nH]c(n1)CO)N       4.71463    1.393050    1.118380   2.8094   64.83 -0.1965  0.0291  0.2257  1025.0722  0.120988 -396.008264 -396.000491 -395.999547 -396.040681  28.327 -1445.217860 -1453.671034 -1461.968586 -1344.564162
4868      gdb_4869                 c1c(oc(n1)CO)N       5.01092    1.373610    1.163750   2.7626   61.94 -0.2043  0.0085  0.2128   997.3175  0.108167 -415.880357 -415.872709 -415.871765 -415.912896  27.380 -1377.226005 -1384.869065 -1392.573620 -1283.386427
4869      gdb_4870                 c1c(oc(n1)N)CO       4.96041    1.385170    1.148740   2.4334   60.95 -0.2099  0.0174  0.2274   997.5846  0.108389 -415.886520 -415.878966 -415.878022 -415.918658  27.352 -1381.093343 -1388.795389 -1396.499944 -1287.002134
4870      gdb_4871         [NH3+]CC1=CC=C([O-])O1       2.74169    1.459200    0.957130   2.6869   70.94 -0.2482 -0.0744  0.1739  1176.0325  0.115662 -399.838284 -399.828791 -399.827847 -399.873695  31.983 -1499.428990 -1506.803476 -1515.101028 -1401.014244
4871      gdb_4872         [NH3+]CC1=CN=C([O-])O1       2.92502    1.419640    0.960590   4.1285   66.14 -0.2690 -0.0936  0.1755  1157.7387  0.104063 -415.891316 -415.881986 -415.881042 -415.926650  30.839 -1384.102876 -1390.690466 -1398.395021 -1292.017186
4872      gdb_4873                c1cc([nH]c1CO)O       4.61603    1.359210    1.101070   1.7273   65.09 -0.1846  0.0422  0.2268  1033.5172  0.119655 -399.826601 -399.818803 -399.817859 -399.858926  28.887 -1492.097803 -1500.535916 -1508.833468 -1391.746564
4873      gdb_4874              c1c([nH]c(n1)O)CO       6.74009    1.229940    1.053610   3.4502   60.18 -0.1965  0.0440  0.2404  1043.7849  0.108164 -415.888651 -415.880956 -415.880012 -415.921250  27.558 -1382.430565 -1390.044132 -1397.748687 -1288.628637
4874      gdb_4875              c1c([nH]c(n1)CO)O       4.78017    1.395520    1.122120   2.3368   60.46 -0.2006  0.0297  0.2303  1000.4317  0.108350 -415.885677 -415.878111 -415.877167 -415.917935  27.516 -1380.564353 -1388.258868 -1395.963424 -1286.548445
4875      gdb_4876                 CCC1=CNC(=N)O1       4.69364    1.416780    1.159690   3.4645   69.27 -0.1874  0.0338  0.2211  1035.8209  0.130856 -379.955582 -379.947544 -379.946600 -379.988395  29.077 -1560.763603 -1569.939667 -1578.830214 -1453.981024
4876      gdb_4877            CCc1c[nH]c(=O)[nH]1       4.87287    1.339620    1.120150   4.0242   67.51 -0.1886  0.0430  0.2316  1057.3558  0.131788 -379.990711 -379.982797 -379.981853 -380.023157  29.055 -1582.807366 -1592.061242 -1600.951789 -1475.794491
4877      gdb_4878               CCc1c[nH]c(=O)o1       4.75968    1.418270    1.163950   4.6702   63.90 -0.2115  0.0270  0.2385  1014.3182  0.119364 -399.864771 -399.857186 -399.856242 -399.896973  27.530 -1516.049821 -1524.621594 -1532.919146 -1415.621398
4878      gdb_4879                 CCC1=COC(=N)N1       4.98014    1.347160    1.130460   3.7852   68.61 -0.1887  0.0335  0.2222  1056.8851  0.130965 -379.953358 -379.945394 -379.944450 -379.985973  29.056 -1559.368023 -1568.590522 -1577.481070 -1452.461197
4879      gdb_4880                 CCC1=COC(=N)O1       4.85653    1.425260    1.174740   3.8555   64.72 -0.2168  0.0202  0.2369  1013.5331  0.118934 -399.826266 -399.818850 -399.817906 -399.858323  27.123 -1491.887587 -1500.565409 -1508.862961 -1391.368176
4880      gdb_4881               CCc1coc(=O)[nH]1       5.03551    1.345470    1.131660   5.2215   63.25 -0.2132  0.0266  0.2398  1036.0259  0.119436 -399.862269 -399.854707 -399.853763 -399.894467  27.492 -1514.479794 -1523.065999 -1531.363551 -1414.048861
4881      gdb_4882                  CCc1coc(=O)o1       6.56096    1.288910    1.091820   5.0847   59.19 -0.2400  0.0147  0.2547  1037.7866  0.107025 -419.734881 -419.727668 -419.726724 -419.766801  25.887 -1446.813616 -1454.730269 -1462.434825 -1352.945800
4882      gdb_4883                 CNC1=CNC(=N)O1       4.84549    1.480550    1.178960   4.1580   66.26 -0.1744  0.0476  0.2221   993.2834  0.119672 -395.991719 -395.983833 -395.982889 -396.024107  28.666 -1434.835724 -1443.217989 -1451.515541 -1334.163828
4883      gdb_4884               CNc1c[nH]c(=O)o1       4.87750    1.493410    1.180150   5.2349   61.12 -0.1884  0.0442  0.2326   971.4829  0.107850 -415.901917 -415.894222 -415.893277 -415.934258  27.424 -1390.755099 -1398.368666 -1406.072594 -1296.791274
4884      gdb_4885                 CNC1=COC(=N)O1       4.97711    1.503040    1.191040   4.5427   61.95 -0.1974  0.0388  0.2362   970.2559  0.107616 -415.863681 -415.856266 -415.855322 -415.895694  26.871 -1366.761665 -1374.550934 -1382.255490 -1272.592017
4885      gdb_4886               CNc1coc(=O)[nH]1       5.27878    1.388620    1.151520   5.7927   60.20 -0.2011  0.0360  0.2372   995.1810  0.108102 -415.898206 -415.890671 -415.889727 -415.930426  27.072 -1388.426413 -1396.140382 -1403.844937 -1294.386660
4886      gdb_4887                  CNc1coc(=O)o1       5.05476    1.498100    1.191460   5.6921   56.97 -0.2130  0.0312  0.2442   951.2690  0.095765 -435.772780 -435.765584 -435.764640 -435.804667  25.625 -1321.991408 -1329.029549 -1336.141109 -1234.480258
4887      gdb_4888                 COC1=CNC(=N)O1       4.97167    1.510880    1.205820   3.0509   61.84 -0.1863  0.0412  0.2275   958.9639  0.107013 -415.865710 -415.857977 -415.857033 -415.898164  27.526 -1368.034881 -1375.624602 -1383.329158 -1274.141964
4888      gdb_4889            COc1c[nH]c(=O)[nH]1       5.37310    1.386970    1.168980   3.7150   60.05 -0.1910  0.0461  0.2371   983.6890  0.107499 -415.898986 -415.891179 -415.890235 -415.931587  27.670 -1388.915870 -1396.459156 -1404.163712 -1295.115198
4889      gdb_4890               COc1c[nH]c(=O)o1       5.03023    1.519410    1.208220   3.8930   56.73 -0.2058  0.0360  0.2418   937.4125  0.095282 -435.775534 -435.768069 -435.767125 -435.807833  26.165 -1323.719568 -1330.588909 -1337.700468 -1236.466951
4890      gdb_4891                 COC1=COC(=N)N1       5.42476    1.409520    1.180490   3.3441   61.37 -0.1940  0.0370  0.2310   980.8110  0.107064 -415.860987 -415.853364 -415.852420 -415.893383  27.329 -1365.071156 -1372.729903 -1380.434459 -1271.141844
4891      gdb_4892                 COC1=COC(=N)O1       5.12986    1.529480    1.220510   3.1988   57.66 -0.2134  0.0300  0.2435   936.1362  0.094977 -435.736379 -435.729156 -435.728212 -435.768413  25.642 -1299.149453 -1306.170651 -1313.282211 -1211.730547
4892      gdb_4893               COc1coc(=O)[nH]1       5.52351    1.399510    1.181150   4.9722   56.08 -0.2156  0.0298  0.2454   962.0904  0.095211 -435.769701 -435.762281 -435.761337 -435.802031  26.049 -1320.059308 -1326.956887 -1334.068446 -1232.826144
4893      gdb_4894                  COc1coc(=O)o1       5.21605    1.523160    1.221070   4.4409   52.73 -0.2339  0.0217  0.2556   917.4141  0.083119 -455.645111 -455.638102 -455.637158 -455.677036  24.403 -1254.148900 -1260.415832 -1266.934396 -1173.399159
4894      gdb_4895                 OCC1=CNC(=N)O1       4.88603    1.406330    1.156340   2.3042   61.89 -0.1979  0.0181  0.2160   988.6318  0.107651 -415.874081 -415.866422 -415.865478 -415.906430  27.598 -1373.287759 -1380.923916 -1388.628471 -1279.328954
4895      gdb_4896          c1c([nH]c(=O)[nH]1)CO       6.64679    1.247200    1.057280   4.3879   60.02 -0.1883  0.0452  0.2335  1035.1903  0.107823 -415.907429 -415.899456 -415.898511 -415.941176  27.952 -1394.213929 -1401.653048 -1409.356976 -1301.132381
4896      gdb_4897             c1c(oc(=O)[nH]1)CO       6.51706    1.278790    1.085100   3.8584   56.24 -0.2175  0.0197  0.2371  1003.9844  0.096017 -435.782092 -435.774823 -435.773879 -435.813955  26.099 -1327.834772 -1334.827105 -1341.938664 -1240.308562
4897      gdb_4898                 OCC1=COC(=N)N1       6.63028    1.253300    1.069310   2.5981   61.13 -0.1953  0.0258  0.2211  1035.3049  0.107552 -415.871053 -415.863378 -415.862433 -415.903350  27.641 -1371.387662 -1379.013778 -1386.717706 -1277.396226
4898      gdb_4899                 OCC1=COC(=N)O1       5.03105    1.422570    1.172050   2.7217   57.31 -0.2272  0.0049  0.2321   965.1379  0.095604 -435.743819 -435.736705 -435.735760 -435.775632  25.696 -1303.818120 -1310.907717 -1318.018649 -1216.260534
4899      gdb_4900             c1c([nH]c(=O)o1)CO       6.82987    1.260820    1.071470   6.0242   55.93 -0.2134  0.0291  0.2425  1011.7418  0.095448 -435.778358 -435.770755 -435.769811 -435.811271  26.418 -1325.491653 -1332.274398 -1339.385958 -1238.624327
4900      gdb_4901                c1c(oc(=O)o1)CO       6.72676    1.289810    1.096730   3.9245   52.06 -0.2462  0.0060  0.2523   982.6707  0.083653 -455.651582 -455.644669 -455.643724 -455.683194  24.507 -1258.209511 -1264.536684 -1271.054620 -1177.263360
4901      gdb_4902                Cc1cc(c[nH]1)CO       6.30550    1.165320    1.012950   3.0255   72.29 -0.1964  0.0426  0.2390  1150.3475  0.142888 -363.899911 -363.891603 -363.890659 -363.933005  30.177 -1674.433720 -1684.329537 -1693.813081 -1561.450097
4902      gdb_4903                   Cc1cc(co1)CO       6.63853    1.174430    1.020670   1.8113   67.96 -0.2135  0.0207  0.2341  1127.7569  0.130408 -383.769645 -383.761659 -383.760715 -383.802326  28.751 -1604.961572 -1614.170894 -1623.061441 -1498.456351
4903      gdb_4904                Cc1[nH]cc(n1)CO       6.47065    1.231320    1.047980   1.9101   67.95 -0.2052  0.0405  0.2457  1100.6884  0.130989 -379.962759 -379.954425 -379.953481 -379.996438  29.208 -1565.267235 -1574.257556 -1583.148104 -1459.028078
4904      gdb_4905                   Cc1nc(co1)CO       6.73434    1.238710    1.060070   0.4831   63.79 -0.2264  0.0145  0.2410  1077.9769  0.118520 -399.833983 -399.825949 -399.825005 -399.867032  27.856 -1496.730074 -1505.020096 -1513.317647 -1396.833151
4905      gdb_4906                CCc1cc([nH]c1)C       4.88157    1.228780    1.055260   1.8527   79.85 -0.1901  0.0509  0.2410  1181.3534  0.166025 -327.978870 -327.970200 -327.969256 -328.012430  31.706 -1860.314436 -1871.760828 -1882.430364 -1734.508295
4906      gdb_4907                CCc1c[nH]c(n1)C       4.63256    1.337270    1.111420   3.2485   75.49 -0.2066  0.0385  0.2452  1117.5527  0.154645 -344.044054 -344.035601 -344.034657 -344.077564  30.415 -1752.613812 -1763.307193 -1773.383732 -1633.153668
4907      gdb_4908                CCc1cc([nH]c1)N       4.97259    1.238070    1.061240   1.5995   75.70 -0.1800  0.0574  0.2374  1145.8230  0.155169 -344.023244 -344.014712 -344.013767 -344.056526  31.422 -1739.555349 -1750.199157 -1760.275069 -1619.952134
4908      gdb_4909                CCc1cc([nH]c1)O       5.04114    1.243570    1.064440   0.9465   71.14 -0.1788  0.0647  0.2435  1118.2608  0.142528 -363.902024 -363.893722 -363.892777 -363.934853  30.766 -1675.759647 -1685.659229 -1695.142145 -1562.609734
4909      gdb_4910                CCc1c[nH]c(n1)O       6.41924    1.240620    1.053170   1.8119   66.51 -0.1979  0.0571  0.2550  1094.4759  0.131711 -379.973818 -379.966032 -379.965088 -380.006081  28.954 -1572.206857 -1581.541053 -1590.431601 -1465.079148
4910      gdb_4911                   CCc1cc(oc1)C       5.08748    1.233920    1.064840   0.6264   75.53 -0.2074  0.0274  0.2348  1158.6506  0.153656 -347.849746 -347.841429 -347.840485 -347.882872  30.201 -1791.558903 -1802.338252 -1812.414792 -1672.217986
4911      gdb_4912                   CCc1coc(n1)C       6.47743    1.226910    1.051630   0.9482   70.83 -0.2269  0.0150  0.2419  1138.0814  0.142120 -363.915417 -363.907234 -363.906289 -363.948596  29.073 -1684.163875 -1694.138131 -1703.621047 -1571.233590
4912      gdb_4913                   CCc1cc(oc1)N       5.19792    1.249400    1.074940   1.5259   71.95 -0.1813  0.0431  0.2244  1119.1900  0.142706 -363.896122 -363.887946 -363.887002 -363.928865  30.205 -1672.056089 -1682.034737 -1691.518280 -1558.852210
4913      gdb_4914                   CCc1coc(n1)N       6.60012    1.246500    1.063260   1.4871   67.12 -0.2023  0.0362  0.2385  1096.4422  0.131593 -379.966686 -379.958872 -379.957928 -379.998990  28.858 -1567.731463 -1577.048089 -1585.938636 -1460.629481
4914      gdb_4915                   CCc1coc(n1)O       6.71673    1.246450    1.065140   2.4648   62.53 -0.2200  0.0282  0.2482  1073.3452  0.119097 -399.841106 -399.833545 -399.832601 -399.873264  27.584 -1501.199821 -1509.786654 -1518.084206 -1400.743788
4915      gdb_4916                Cc1cc(c[nH]1)NC       6.46852    1.202900    1.030190   1.3999   76.89 -0.1658  0.0566  0.2224  1161.4503  0.154539 -344.016508 -344.007862 -344.006918 -344.049609  31.617 -1735.328449 -1745.900720 -1755.977260 -1615.611654
4916      gdb_4917                Cc1[nH]cc(n1)NC       6.35758    1.266460    1.075750   2.6000   72.76 -0.1729  0.0434  0.2163  1110.1914  0.143224 -360.085305 -360.076851 -360.075907 -360.118671  30.273 -1629.895014 -1639.698587 -1649.182131 -1516.721883
4917      gdb_4918                CNc1cc([nH]c1)N       6.59189    1.212380    1.037120   0.8340   72.78 -0.1598  0.0633  0.2231  1124.2687  0.143763 -360.060936 -360.052477 -360.051533 -360.093574  31.331 -1614.603247 -1624.403683 -1633.887226 -1500.973290
4918      gdb_4919                CNc1cc([nH]c1)O       6.68392    1.217650    1.039230   0.8689   67.97 -0.1616  0.0710  0.2326  1096.6561  0.130996 -379.939887 -379.931549 -379.930605 -379.972288  30.745 -1550.914849 -1559.902660 -1568.793208 -1443.873736
4919      gdb_4920                CNc1c[nH]c(n1)O       6.56932    1.288700    1.089280   1.4134   63.95 -0.1704  0.0658  0.2362  1044.6396  0.120358 -396.015501 -396.007704 -396.006760 -396.047383  28.869 -1449.759143 -1458.197257 -1466.494808 -1348.769727
4920      gdb_4921                   Cc1cc(co1)NC       6.71745    1.213540    1.043700   1.4593   72.67 -0.1834  0.0347  0.2182  1136.5039  0.142332 -363.888167 -363.879959 -363.879015 -363.920750  29.973 -1667.064255 -1677.022823 -1686.506366 -1553.759975
4921      gdb_4922                   Cc1nc(co1)NC       6.64378    1.272410    1.086560   1.0580   68.48 -0.1913  0.0198  0.2111  1088.2019  0.130853 -379.957566 -379.949439 -379.948495 -379.990362  28.857 -1562.008580 -1571.128796 -1580.019344 -1455.215334
4922      gdb_4923                   CNc1cc(oc1)N       6.85465    1.229360    1.053120   1.1560   68.91 -0.1688  0.0536  0.2224  1096.1647  0.131404 -379.935035 -379.926966 -379.926022 -379.967199  30.008 -1547.870175 -1557.026787 -1565.917334 -1440.680343
4923      gdb_4924                   CNc1coc(n1)N       6.77376    1.294430    1.099560   0.4242   64.59 -0.1788  0.0445  0.2233  1046.5031  0.120349 -396.009190 -396.001437 -396.000492 -396.041039  28.676 -1445.798934 -1454.264658 -1462.561582 -1344.788810
4924      gdb_4925                   CNc1coc(n1)O       6.91221    1.293480    1.100900   2.1537   60.05 -0.1902  0.0384  0.2286  1024.1983  0.107847 -415.884014 -415.876507 -415.875563 -415.915725  27.423 -1379.520806 -1387.252344 -1394.956900 -1285.161650
4925      gdb_4926                Cc1cc(c[nH]1)OC       6.58371    1.234920    1.053660   2.3925   72.66 -0.1822  0.0514  0.2337  1122.4876  0.142098 -363.891492 -363.883098 -363.882154 -363.924400  30.362 -1669.150722 -1678.992573 -1688.476117 -1556.050383
4926      gdb_4927                Cc1[nH]cc(n1)OC       4.69640    1.485760    1.144870   2.6680   68.56 -0.1869  0.0353  0.2222  1030.7271  0.130806 -379.960100 -379.951836 -379.950892 -379.993760  28.937 -1563.598688 -1572.632935 -1581.523483 -1457.347609
4927      gdb_4928                COc1cc([nH]c1)N       6.71326    1.244990    1.061120   1.8206   68.58 -0.1736  0.0578  0.2314  1085.4893  0.131327 -379.936110 -379.927910 -379.926966 -379.968524  30.066 -1548.544747 -1557.619155 -1566.509703 -1441.511792
4928      gdb_4929                COc1c[nH]c(n1)N       4.79400    1.506460    1.157280   2.8024   64.64 -0.1744  0.0496  0.2240   993.6537  0.120157 -396.008312 -396.000349 -395.999405 -396.040730  28.775 -1445.247981 -1453.581928 -1461.879479 -1344.594910
4929      gdb_4930                COc1cc([nH]c1)O       6.80165    1.250640    1.063530   1.1249   63.87 -0.1745  0.0694  0.2440  1058.0946  0.118574 -399.814989 -399.806916 -399.805971 -399.847159  29.474 -1484.811168 -1493.076717 -1501.373641 -1384.362665
4930      gdb_4931                COc1c[nH]c(n1)O       4.87413    1.509650    1.161070   1.4538   60.01 -0.1817  0.0561  0.2379   969.6656  0.107862 -415.889463 -415.881836 -415.880891 -415.921614  27.590 -1382.940102 -1390.596340 -1398.300268 -1288.857050
4931      gdb_4932                   Cc1cc(co1)OC       6.83292    1.246660    1.068480   0.4782   68.49 -0.2004  0.0288  0.2292  1097.1717  0.129952 -383.762120 -383.754183 -383.753239 -383.794490  28.647 -1600.239566 -1609.479636 -1618.370184 -1493.539191
4932      gdb_4933                   Cc1nc(co1)OC       4.93487    1.479100    1.154460   0.8175   64.43 -0.2067  0.0099  0.2166  1011.2391  0.118400 -399.830274 -399.822323 -399.821379 -399.863329  27.531 -1494.402643 -1502.744748 -1511.042300 -1394.509486
4933      gdb_4934                   COc1cc(oc1)N       6.97724    1.263710    1.078600   1.2038   64.82 -0.1794  0.0478  0.2272  1056.9434  0.119022 -399.809082 -399.801289 -399.800344 -399.841018  28.688 -1481.104473 -1489.545724 -1497.842648 -1380.509132
4934      gdb_4935                   COc1coc(n1)N       5.06887    1.502300    1.168590   2.0040   60.64 -0.1888  0.0345  0.2233   972.7003  0.107817 -415.881679 -415.874057 -415.873113 -415.913909  27.417 -1378.055572 -1385.714947 -1393.419503 -1284.022093
4935      gdb_4936                c1c(c[nH]c1N)CO       6.44662    1.173510    1.018550   2.9092   68.21 -0.1853  0.0489  0.2342  1113.6809  0.132035 -379.944351 -379.936204 -379.935260 -379.977071  29.899 -1553.716049 -1562.823715 -1571.714262 -1446.875112
4936      gdb_4937                   c1c(coc1N)CO       6.78430    1.189490    1.029040   3.0367   64.42 -0.1872  0.0362  0.2234  1087.2555  0.119483 -399.816144 -399.808325 -399.807381 -399.848369  28.748 -1485.535941 -1493.960877 -1502.258429 -1385.121951
4937      gdb_4938                 c1c(nc(o1)N)CO       6.86482    1.257370    1.070900   1.1072   60.05 -0.2021  0.0359  0.2380  1037.4548  0.107961 -415.885142 -415.877448 -415.876504 -415.917441  27.658 -1380.228636 -1387.842830 -1395.547386 -1286.238455
4938      gdb_4939         [NH3+]CC1=COC([O-])=C1       5.20614    1.271040    1.085970   4.8029   63.43 -0.2389 -0.0104  0.2285  1055.4533  0.119639 -399.834967 -399.827502 -399.826558 -399.867066  27.286 -1497.347543 -1505.994617 -1514.292169 -1396.854487
4939      gdb_4940         [NH3+]CC1=COC([O-])=N1       4.94864    1.405320    1.140950   6.0920   59.91 -0.2128  0.0198  0.2326   994.6715  0.109116 -415.904759 -415.897533 -415.896589 -415.936502  26.569 -1392.538480 -1400.446348 -1408.150904 -1298.199404
4940      gdb_4941                c1c(c[nH]c1O)CO       6.55603    1.179260    1.019580   2.5223   63.66 -0.1853  0.0551  0.2404  1085.8006  0.119425 -399.822946 -399.815035 -399.814091 -399.855205  29.205 -1489.804257 -1498.171462 -1506.469014 -1389.411603
4941      gdb_4942              c1c(nc([nH]1)O)CO       6.67377    1.250860    1.060370   0.5994   59.41 -0.1973  0.0575  0.2548  1035.5434  0.108088 -415.892850 -415.885154 -415.884210 -415.925383  27.738 -1385.065475 -1392.678414 -1400.382970 -1291.222132
4942      gdb_4943                   CCn1ccc(c1)C       4.92644    1.270530    1.108750   1.8906   79.46 -0.1953  0.0503  0.2456  1144.5686  0.165985 -327.972209 -327.963690 -327.962745 -328.005688  31.120 -1856.134599 -1867.675744 -1878.344653 -1730.277629
4943      gdb_4944                   CCn1ccc(c1)N       4.95469    1.290850    1.117550   1.7676   76.01 -0.1712  0.0529  0.2241  1105.8239  0.155037 -344.015602 -344.007213 -344.006269 -344.048840  31.074 -1734.759926 -1745.493467 -1755.570007 -1615.129100
4944      gdb_4945                   CCn1ccc(c1)O       5.00918    1.293190    1.119260   1.7889   71.49 -0.1831  0.0478  0.2309  1081.3646  0.142486 -363.893633 -363.885461 -363.884517 -363.926668  30.121 -1670.494219 -1680.475377 -1689.958921 -1557.473573
4945      gdb_4946                   CCn1cc(nc1)C       5.14984    1.288380    1.119880   3.6815   74.97 -0.2109  0.0377  0.2486  1116.3899  0.154797 -344.034985 -344.026692 -344.025747 -344.068267  29.760 -1746.922933 -1757.716715 -1767.792627 -1627.319717
4946      gdb_4947                   CCn1cc(nc1)N       5.29384    1.301480    1.127960   3.2315   71.64 -0.1812  0.0395  0.2206  1079.0587  0.144116 -360.082389 -360.074344 -360.073400 -360.115083  29.573 -1628.065198 -1638.125422 -1647.608966 -1514.470381
4947      gdb_4948                   CCn1cc(nc1)O       5.36665    1.305480    1.131810   3.1944   67.16 -0.1959  0.0328  0.2287  1053.5823  0.131912 -379.963487 -379.955820 -379.954876 -379.995848  28.254 -1565.724061 -1575.132931 -1584.023479 -1458.657848
4948      gdb_4949                  N=C1NC=CNC1=O       3.27664    2.450820    1.402100   6.2082   65.51 -0.2008 -0.0239  0.1768   809.8712  0.098253 -394.826906 -394.820317 -394.819373 -394.857663  25.244 -1331.756703 -1339.175742 -1346.287302 -1243.432301
4949      gdb_4950                  N=C1NC=COC1=N       3.29499    2.514490    1.426160   3.7939   65.06 -0.2089 -0.0339  0.1750   800.6071  0.098021 -394.802006 -394.795450 -394.794506 -394.832826  24.933 -1316.131729 -1323.571476 -1330.683035 -1227.846860
4950      gdb_4951                  N=C1NC=COC1=O       3.33548    2.523520    1.436620   4.5182   60.30 -0.2207 -0.0498  0.1709   781.6267  0.085862 -414.702156 -414.695793 -414.694848 -414.732776  23.908 -1265.745894 -1272.418197 -1278.936133 -1184.073087
4951      gdb_4952                  N=C1OC=CNC1=O       3.25911    2.534410    1.425720   5.3296   60.54 -0.2245 -0.0438  0.1806   786.8908  0.085463 -414.695819 -414.689393 -414.688449 -414.726643  24.002 -1261.769369 -1268.402139 -1274.920703 -1180.224575
4952      gdb_4953                  N=C1OC=COC1=N       3.23036    2.606100    1.442420   4.2052   60.63 -0.2366 -0.0485  0.1881   782.5266  0.084690 -414.660585 -414.654118 -414.653174 -414.691893  23.781 -1239.659717 -1246.266759 -1252.785323 -1158.418637
4953      gdb_4954                  N=C1OC=COC1=O       3.26963    2.613290    1.452420   4.9029   55.69 -0.2495 -0.0651  0.1844   763.8890  0.072573 -434.560574 -434.554294 -434.553350 -434.591514  22.835 -1189.172853 -1195.008687 -1200.934254 -1114.438414
4954      gdb_4955         c1c[nH]c(=O)c(=O)[nH]1       3.27319    2.476110    1.409700   6.4444   60.22 -0.2168 -0.0372  0.1796   791.1317  0.086425 -414.732511 -414.726184 -414.725240 -414.763037  23.951 -1284.793930 -1291.488823 -1298.007387 -1203.062137
4955      gdb_4956            c1coc(=O)c(=O)[nH]1       3.28647    2.544230    1.434050   6.1168   55.61 -0.2392 -0.0595  0.1796   769.0111  0.073325 -434.595758 -434.589516 -434.588571 -434.626381  23.026 -1211.251130 -1217.110809 -1223.035749 -1136.317770
4956      gdb_4957               c1coc(=O)c(=O)o1       3.29098    2.623830    1.459890   4.9820   50.81 -0.2657 -0.0822  0.1836   746.6396  0.060379 -454.458688 -454.452566 -454.451622 -454.489415  21.948 -1137.509410 -1142.555837 -1147.888409 -1069.378875
4957      gdb_4958                     Cc1ccccc1C       3.16709    2.152560    1.302100   0.5519   81.87 -0.2301  0.0071  0.2372   951.2588  0.155304 -310.751165 -310.743605 -310.742661 -310.782636  29.116 -1866.374291 -1877.629292 -1887.705832 -1746.250870
4958      gdb_4959                     Cc1ccccc1N       3.23593    2.190670    1.318730   1.6624   79.32 -0.1966  0.0129  0.2095   919.4567  0.144570 -326.802543 -326.795242 -326.794297 -326.833506  28.960 -1750.010277 -1760.538623 -1770.021539 -1635.945456
4959      gdb_4960                     Cc1ccccc1O       3.25770    2.204840    1.325790   1.5832   74.53 -0.2143  0.0056  0.2200   899.0706  0.131985 -346.681057 -346.673905 -346.672961 -346.712020  27.851 -1686.047657 -1695.780949 -1704.671497 -1578.720400
4960      gdb_4961                     Cc1cccnc1C       3.18924    2.246160    1.339720   2.0205   77.75 -0.2414 -0.0122  0.2292   917.1329  0.143633 -326.801926 -326.794486 -326.793542 -326.833394  28.087 -1749.623104 -1760.064226 -1769.547770 -1635.875175
4961      gdb_4962                     Cc1cccnc1N       3.26158    2.294190    1.359770   2.0610   75.39 -0.2079 -0.0057  0.2022   884.4759  0.133242 -342.860405 -342.853315 -342.852370 -342.891260  27.728 -1637.715031 -1647.486601 -1656.376521 -1529.959813
4962      gdb_4963                     Cc1cccnc1O       3.30645    2.308920    1.370980   0.9766   70.71 -0.2271 -0.0146  0.2125   863.2810  0.121061 -362.743721 -362.736874 -362.735930 -362.774607  26.183 -1576.765710 -1585.801212 -1594.098763 -1475.767509
4963      gdb_4964                     Cc1ccncc1C       3.22339    2.183580    1.323000   2.7570   77.28 -0.2452 -0.0150  0.2302   923.6560  0.143862 -326.800565 -326.793142 -326.792198 -326.831991  27.970 -1748.769064 -1759.220854 -1768.704398 -1634.994780
4964      gdb_4965                     Cc1ccncc1N       3.30340    2.219050    1.340230   3.3497   74.94 -0.2099 -0.0086  0.2013   892.0186  0.133054 -342.851162 -342.843984 -342.843040 -342.882121  27.815 -1631.914966 -1641.631315 -1650.521862 -1524.225009
4965      gdb_4966                     Cc1ccncc1O       3.32631    2.231910    1.346920   3.8062   70.21 -0.2288 -0.0164  0.2124   872.2308  0.120382 -362.728149 -362.721085 -362.720141 -362.759169  26.763 -1566.994139 -1575.893472 -1584.191024 -1466.080025
4966      gdb_4967                     Cc1cnccc1O       3.31419    2.240750    1.348150   2.9639   69.97 -0.2445 -0.0042  0.2403   871.1870  0.120753 -362.731840 -362.724907 -362.723962 -362.762684  26.502 -1569.310275 -1578.291812 -1586.588736 -1468.285719
4967      gdb_4968                     Cc1cncnc1C       3.24316    2.279820    1.361240   2.8640   72.78 -0.2437 -0.0300  0.2137   890.2180  0.132017 -342.854269 -342.846917 -342.845973 -342.885751  27.088 -1633.864636 -1643.471799 -1652.362346 -1526.502866
4968      gdb_4969                     Cc1cncnc1N       3.31315    2.335100    1.382450   3.8083   70.30 -0.2317 -0.0141  0.2176   857.0763  0.121690 -358.915980 -358.908955 -358.908011 -358.946833  26.808 -1523.984673 -1532.907851 -1541.205402 -1422.605574
4969      gdb_4970                     Cc1cncnc1O       3.35473    2.349470    1.393620   1.8012   65.84 -0.2546 -0.0256  0.2290   836.4676  0.109614 -378.797227 -378.790516 -378.789572 -378.828069  25.032 -1461.737035 -1469.968698 -1477.673253 -1367.088597
4970      gdb_4971                   Cc1c(cccn1)N       3.25458    2.289550    1.357080   2.9658   75.58 -0.2077 -0.0079  0.1998   885.5418  0.132857 -342.852941 -342.845777 -342.844833 -342.883852  27.952 -1633.031304 -1642.756439 -1651.646986 -1525.311227
4971      gdb_4972                   Cc1c(cccn1)O       3.27376    2.305680    1.364420   1.2072   70.72 -0.2271 -0.0158  0.2113   865.3144  0.120302 -362.731014 -362.724002 -362.723058 -362.761956  26.785 -1568.791953 -1577.723916 -1586.021467 -1467.828892
4972      gdb_4973                   Cc1c(nccn1)C       3.19933    2.345780    1.376420   0.8383   74.02 -0.2399 -0.0377  0.2022   884.6908  0.131630 -342.849530 -342.842185 -342.841240 -342.881018  27.219 -1630.890871 -1640.502426 -1649.392346 -1523.532866
4973      gdb_4974                   Cc1c(nccn1)N       3.26876    2.399550    1.397220   2.0492   72.00 -0.2189 -0.0295  0.1894   852.2672  0.121162 -358.907908 -358.900913 -358.899969 -358.938745  26.930 -1518.919420 -1527.861423 -1536.158975 -1417.530281
4974      gdb_4975                   Cc1c(nccn1)O       3.30880    2.416100    1.408510   0.9935   67.37 -0.2395 -0.0392  0.2003   831.5746  0.108938 -378.789631 -378.782876 -378.781932 -378.820541  25.351 -1456.970476 -1465.174529 -1472.879085 -1362.364710
4975      gdb_4976                   Cc1c(cncn1)N       3.31956    2.320630    1.379280   3.8234   70.83 -0.2230 -0.0262  0.1969   858.7219  0.121170 -358.904524 -358.897435 -358.896491 -358.935483  26.961 -1516.795930 -1525.678947 -1533.976498 -1415.483346
4976      gdb_4977                   Cc1c(cncn1)O       3.33794    2.335860    1.386120   3.1422   66.02 -0.2451 -0.0348  0.2103   839.1361  0.108531 -378.780993 -378.774024 -378.773080 -378.812056  25.839 -1451.550054 -1459.619819 -1467.324375 -1357.040296
4977      gdb_4978                 c1ccc(c(c1)N)N       3.34688    2.214380    1.338530   1.3300   76.24 -0.1861  0.0194  0.2056   886.5496  0.134292 -342.853086 -342.846130 -342.845186 -342.883658  28.141 -1633.122293 -1642.977949 -1651.868497 -1525.189490
4978      gdb_4979                 c1ccc(c(c1)N)O       3.35526    2.236700    1.343840   1.3825   72.08 -0.1888  0.0150  0.2038   867.0465  0.121239 -362.731421 -362.724498 -362.723554 -362.761949  27.764 -1569.047349 -1578.035160 -1586.332712 -1467.824500
4979      gdb_4980                 c1cc(c(nc1)O)N       3.38066    2.351150    1.388500   1.8250   68.38 -0.1993 -0.0060  0.1932   831.6933  0.110253 -378.793199 -378.786618 -378.785674 -378.823518  26.156 -1459.209429 -1467.522668 -1475.227223 -1364.232804
4980      gdb_4981                   c1cncc(c1O)N       3.42187    2.270120    1.366520   3.2207   67.82 -0.2044  0.0001  0.2044   839.4815  0.109917 -378.781043 -378.774316 -378.773372 -378.811485  26.453 -1451.581429 -1459.803052 -1467.507608 -1356.681988
4981      gdb_4982                 c1c(c(ncn1)N)N       3.42654    2.360010    1.403520   3.7846   67.71 -0.2135 -0.0122  0.2013   824.8888  0.111369 -374.964295 -374.957660 -374.956716 -374.994716  25.901 -1405.698599 -1413.977325 -1421.681880 -1310.425790
4982      gdb_4983                 c1c(c(ncn1)O)N       3.44213    2.388700    1.411920   2.8143   63.73 -0.2164 -0.0190  0.1974   804.8936  0.098705 -394.845652 -394.839190 -394.838245 -394.875960  25.035 -1343.519987 -1351.018719 -1358.129651 -1254.913834
4983      gdb_4984                 c1cc(c(nc1)N)O       3.37699    2.346840    1.385970   2.6590   68.53 -0.1977 -0.0034  0.1944   832.4473  0.109812 -378.787816 -378.781104 -378.780160 -378.818217  26.595 -1455.831548 -1464.062583 -1471.767139 -1360.906379
4984      gdb_4985                 c1cnc(c(n1)N)N       3.36848    2.440580    1.421340   1.9694   69.29 -0.2055 -0.0224  0.1831   818.9922  0.111228 -374.964812 -374.958270 -374.957326 -374.995114  25.888 -1406.023021 -1414.360105 -1422.064661 -1310.675538
4985      gdb_4986                 c1cnc(c(n1)N)O       3.38729    2.470930    1.429970   1.4474   64.98 -0.2097 -0.0259  0.1839   798.7865  0.098427 -394.846901 -394.840471 -394.839527 -394.877136  25.242 -1344.303746 -1351.822558 -1358.934118 -1255.651784
4986      gdb_4987                 c1c(c(ncn1)N)O       3.44954    2.382340    1.409950   3.4242   63.60 -0.2191 -0.0139  0.2053   804.9863  0.098235 -394.842162 -394.835506 -394.834562 -394.872588  25.639 -1341.329980 -1348.706976 -1355.818536 -1252.797873
4987      gdb_4988                 c1ccc(c(c1)O)O       3.40431    2.248300    1.354050   2.3390   67.07 -0.2064  0.0084  0.2148   845.2532  0.108805 -382.610925 -382.604211 -382.603267 -382.641387  26.490 -1505.705963 -1513.936371 -1521.640927 -1411.179262
4988      gdb_4989                 c1cc(c(nc1)O)O       3.41755    2.366420    1.398240   0.3330   63.29 -0.2180 -0.0141  0.2039   810.5025  0.097891 -398.671774 -398.665460 -398.664516 -398.701938  24.823 -1395.285087 -1402.877318 -1409.988878 -1306.948762
4989      gdb_4990                   c1cncc(c1O)O       3.48046    2.279300    1.377320   2.4716   62.71 -0.2298 -0.0073  0.2225   817.6815  0.097533 -398.660109 -398.653608 -398.652663 -398.690470  25.110 -1387.965194 -1395.440081 -1402.551013 -1299.752489
4990      gdb_4991                 c1c(c(ncn1)O)O       3.47763    2.403310    1.421170   2.5582   58.75 -0.2388 -0.0280  0.2108   784.3253  0.086312 -414.722507 -414.716309 -414.715365 -414.752657  23.727 -1278.516330 -1285.292172 -1291.810735 -1196.548594
4991      gdb_4992                 c1cnc(c(n1)O)O       3.35741    2.508780    1.435860   0.8211   60.41 -0.2288 -0.0367  0.1921   781.2638  0.086313 -414.723374 -414.717311 -414.716367 -414.753449  23.475 -1279.060380 -1285.920936 -1292.439499 -1197.045581
4992      gdb_4993                 Cc1ccc[nH]c1=O       3.31014    2.276420    1.360010   3.5541   71.79 -0.2104 -0.0311  0.1793   868.1138  0.121203 -362.745493 -362.738602 -362.737658 -362.776445  26.268 -1577.877656 -1586.885547 -1595.183099 -1476.920870
4993      gdb_4994                  CC1=CC=COC1=N       3.30094    2.313400    1.371530   2.7819   73.24 -0.2092 -0.0404  0.1687   865.6219  0.120219 -362.704541 -362.697611 -362.696666 -362.735520  26.474 -1552.179907 -1561.163326 -1569.460250 -1451.240064
4994      gdb_4995                    Cc1cccoc1=O       3.34374    2.319000    1.380890   4.0594   67.76 -0.2309 -0.0522  0.1787   846.7098  0.107963 -382.608647 -382.601820 -382.600876 -382.639634  25.511 -1504.276497 -1512.435997 -1520.140553 -1410.079239
4995      gdb_4996                 Cc1cnc[nH]c1=O       3.35440    2.316850    1.381950   1.6797   66.75 -0.2372 -0.0419  0.1953   841.3835  0.109763 -378.800833 -378.794091 -378.793146 -378.831733  25.059 -1463.999832 -1472.212043 -1479.915971 -1369.387790
4996      gdb_4997                  CC1=CN=COC1=N       3.34599    2.354220    1.393690   0.7341   68.10 -0.2336 -0.0518  0.1818   839.0748  0.108742 -378.762867 -378.756066 -378.755122 -378.793801  25.360 -1440.175826 -1448.351013 -1456.055568 -1345.585119
4997      gdb_4998                    Cc1cncoc1=O       3.38694    2.359590    1.402680   2.1390   62.71 -0.2580 -0.0643  0.1936   820.6125  0.096453 -398.665876 -398.659165 -398.658221 -398.696835  24.438 -1391.584039 -1398.927149 -1406.038709 -1303.746584
4998      gdb_4999               Cc1c(=O)[nH]ccn1       3.30999    2.383400    1.397460   3.2488   68.25 -0.2252 -0.0514  0.1738   836.2197  0.109099 -378.789960 -378.783172 -378.782227 -378.820896  25.460 -1457.176927 -1465.360272 -1473.064200 -1362.587475
4999      gdb_5000                  CC1=NC=COC1=N       3.29944    2.422910    1.409020   1.9896   69.26 -0.2276 -0.0607  0.1668   833.9172  0.108137 -378.750221 -378.743378 -378.742434 -378.781260  25.639 -1432.240347 -1440.389179 -1448.093734 -1337.715529
5000      gdb_5001                  Cc1c(=O)occn1       3.33735    2.432070    1.419050   2.4644   64.11 -0.2485 -0.0747  0.1738   815.0740  0.095884 -398.651923 -398.645210 -398.644265 -398.682901  24.677 -1382.828406 -1390.170261 -1397.281193 -1295.002873
5001      gdb_5002             c1cc(c(=O)[nH]c1)N       3.42617    2.320390    1.384930   2.7325   69.86 -0.1860 -0.0168  0.1692   832.2033  0.110612 -378.798940 -378.792396 -378.791452 -378.829265  26.053 -1462.811958 -1471.148415 -1478.852970 -1367.839098
5002      gdb_5003                  NC1=CC=COC1=N       3.40894    2.364680    1.397620   2.1276   71.38 -0.1862 -0.0258  0.1604   829.3866  0.109508 -378.758450 -378.751800 -378.750856 -378.788921  26.350 -1437.404118 -1445.674059 -1453.378615 -1342.522875
5003      gdb_5004                c1cc(c(=O)oc1)N       3.45100    2.374650    1.408120   3.7982   65.96 -0.2019 -0.0387  0.1632   810.1664  0.097349 -398.661372 -398.654875 -398.653930 -398.691758  25.304 -1388.757738 -1396.235135 -1403.346067 -1300.560721
5004      gdb_5005             c1c(c(=O)[nH]cn1)N       3.48829    2.355740    1.407660   0.9873   65.20 -0.2044 -0.0278  0.1766   805.6183  0.099044 -394.852834 -394.846419 -394.845475 -394.883134  24.892 -1348.026756 -1355.554982 -1362.666541 -1259.415583
5005      gdb_5006                  NC1=CN=COC1=N       3.47258    2.401030    1.420990   0.9676   66.60 -0.2044 -0.0372  0.1673   802.7626  0.097945 -394.815508 -394.808981 -394.808037 -394.845946  25.262 -1324.604356 -1332.062300 -1339.173859 -1236.079778
5006      gdb_5007                c1c(c(=O)ocn1)N       3.51213    2.410900    1.431030   2.4461   61.27 -0.2203 -0.0509  0.1694   784.0527  0.085716 -414.717329 -414.710935 -414.709990 -414.747709  24.271 -1275.267088 -1281.919938 -1288.437874 -1193.443679
5007      gdb_5008             c1cnc(c(=O)[nH]1)N       3.42423    2.445000    1.426850   1.5523   65.50 -0.1993 -0.0292  0.1701   798.7629  0.098594 -394.853556 -394.846950 -394.846006 -394.884043  25.439 -1348.479818 -1355.888189 -1362.999749 -1259.985989
5008      gdb_5009                  NC1=NC=COC1=N       3.40159    2.496520    1.439950   0.2631   66.49 -0.2030 -0.0382  0.1647   796.0027  0.097427 -394.815217 -394.808373 -394.807429 -394.846247  25.695 -1324.421750 -1331.680775 -1338.792334 -1236.268659
5009      gdb_5010                c1coc(=O)c(n1)N       3.43919    2.508760    1.450650   1.8458   61.38 -0.2175 -0.0525  0.1650   777.0293  0.085007 -414.716013 -414.709121 -414.708177 -414.748337  24.777 -1274.441286 -1280.781637 -1287.300201 -1193.837755
5010      gdb_5011                  OC1=CC=COC1=N       3.48555    2.376020    1.412890   2.3233   66.13 -0.2047 -0.0372  0.1675   805.7419  0.097550 -398.639359 -398.633147 -398.632202 -398.669543  24.402 -1374.944383 -1382.600620 -1389.711552 -1286.620608
5011      gdb_5012                c1cc(c(=O)oc1)O       3.50731    2.392250    1.422200   3.1518   60.70 -0.2232 -0.0515  0.1717   787.3568  0.085441 -418.540676 -418.534616 -418.533672 -418.570786  23.357 -1325.290850 -1332.153916 -1338.672480 -1243.658205
5012      gdb_5013                  OC1=CN=CNC1=N       3.39268    2.366690    1.394150   2.2132   65.76 -0.2044 -0.0260  0.1784   811.8209  0.098446 -394.813407 -394.807003 -394.806059 -394.843793  24.826 -1323.285959 -1330.821087 -1337.932647 -1234.728752
5013      gdb_5014                  OC1=CN=COC1=N       3.39591    2.432210    1.417190   1.6849   61.64 -0.2236 -0.0466  0.1770   789.3169  0.085340 -414.682887 -414.676560 -414.675616 -414.713342  23.943 -1253.654423 -1260.349316 -1266.867880 -1171.878078
5014      gdb_5015                c1c(c(=O)ocn1)O       3.43591    2.439700    1.426670   3.3253   56.23 -0.2437 -0.0604  0.1833   770.8525  0.073144 -434.585596 -434.579410 -434.578466 -434.615958  22.979 -1204.874383 -1210.769203 -1216.694770 -1129.777244
5015      gdb_5016                  OC1=NC=CNC1=N       3.34736    2.461510    1.418440   2.1775   65.85 -0.1977 -0.0346  0.1631   802.2411  0.098882 -394.825035 -394.818739 -394.817795 -394.855345  24.636 -1330.582634 -1338.185533 -1345.297092 -1241.977735
5016      gdb_5017                  OC1=NC=COC1=N       3.33558    2.530290    1.438830   2.5034   61.95 -0.2218 -0.0528  0.1690   782.2138  0.085581 -414.685239 -414.679032 -414.678088 -414.715676  23.626 -1255.130324 -1261.900519 -1268.419082 -1173.342684
5017      gdb_5018                c1coc(=O)c(n1)O       3.36815    2.541200    1.448410   3.5762   56.73 -0.2405 -0.0677  0.1728   763.8581  0.073390 -434.586369 -434.580327 -434.579383 -434.616654  22.663 -1205.359448 -1211.344629 -1217.270196 -1130.213990
5018      gdb_5019                 Cc1c[nH]ccc1=O       3.32884    2.228120    1.345670   6.1442   71.07 -0.2124 -0.0085  0.2039   873.3665  0.121081 -362.729868 -362.722843 -362.721899 -362.760903  26.717 -1568.072827 -1576.996633 -1585.294184 -1467.168125
5019      gdb_5020                  CC1=CNC=NC1=N       3.33122    2.312280    1.376310   5.6235   72.26 -0.2059 -0.0127  0.1932   860.0381  0.121708 -358.888898 -358.881887 -358.880943 -358.919945  26.599 -1506.990474 -1515.922437 -1524.219989 -1405.733112
5020      gdb_5021                 Cc1c[nH]cnc1=O       3.38021    2.315320    1.385710   7.0410   66.48 -0.2307 -0.0207  0.2101   840.6768  0.109338 -378.786231 -378.779350 -378.778406 -378.817295  25.597 -1454.836946 -1462.961932 -1470.666488 -1360.327815
5021      gdb_5022                    Cc1coccc1=O       3.35093    2.247550    1.356410   3.3831   66.15 -0.2357 -0.0342  0.2016   854.2167  0.108364 -382.593438 -382.586627 -382.585683 -382.624406  25.413 -1494.732713 -1502.902253 -1510.606808 -1400.523532
5022      gdb_5023                  CC1=COC=NC1=N       3.35155    2.331990    1.386810   2.8634   67.17 -0.2356 -0.0283  0.2072   841.3165  0.109115 -378.756978 -378.750217 -378.749273 -378.787916  25.241 -1436.480425 -1444.680713 -1452.385268 -1341.892228
5023      gdb_5024                    Cc1cocnc1=O       3.39850    2.334340    1.395650   4.5175   61.61 -0.2530 -0.0440  0.2089   822.5041  0.096539 -398.652087 -398.645376 -398.644432 -398.683130  24.438 -1382.931317 -1390.274427 -1397.385987 -1295.146573
5024      gdb_5025               c1c[nH]cc(c1=O)N       3.47783    2.256770    1.370470   5.7604   69.26 -0.1885 -0.0073  0.1812   837.3109  0.110468 -378.782073 -378.775416 -378.774471 -378.812486  26.371 -1452.227763 -1460.493312 -1468.197240 -1357.310125
5025      gdb_5026                  NC1=CNC=NC1=N       3.47421    2.347480    1.402600   5.1770   70.44 -0.1852 -0.0011  0.1841   823.8058  0.110996 -374.941578 -374.934875 -374.933931 -374.972078  26.390 -1391.443477 -1399.679532 -1407.384088 -1296.220241
5026      gdb_5027             c1c(c(=O)nc[nH]1)N       3.52541    2.354930    1.413480   6.7756   64.74 -0.2030 -0.0151  0.1879   804.0100  0.098728 -394.839066 -394.832548 -394.831604 -394.869483  25.296 -1339.387213 -1346.850805 -1353.962364 -1250.849458
5027      gdb_5028                  c1cocc(c1=O)N       3.51069    2.273070    1.381480   3.0784   64.32 -0.2118 -0.0332  0.1786   818.3816  0.097674 -398.644524 -398.638058 -398.637113 -398.674896  25.128 -1378.185467 -1385.682317 -1392.793249 -1289.979664
5028      gdb_5029                  NC1=COC=NC1=N       3.50432    2.362970    1.413120   2.6547   65.27 -0.2086 -0.0262  0.1824   805.4500  0.098352 -394.808279 -394.801798 -394.800853 -394.838714  25.066 -1320.068093 -1327.554903 -1334.665835 -1231.541633
5029      gdb_5030                c1c(c(=O)nco1)N       3.55554    2.369800    1.423770   4.4578   59.82 -0.2245 -0.0423  0.1822   786.0709  0.085867 -414.703439 -414.697066 -414.696121 -414.733860  24.188 -1266.550988 -1273.217016 -1279.734952 -1184.753307
5030      gdb_5031               c1c[nH]cc(c1=O)O       3.36667    2.291380    1.363420   7.3026   64.46 -0.2030 -0.0105  0.1925   825.5359  0.097594 -398.647694 -398.641090 -398.640146 -398.678207  25.533 -1380.174670 -1387.584924 -1394.696483 -1292.057346
5031      gdb_5032                  OC1=CNC=NC1=N       3.57443    2.358310    1.420860   4.7840   65.47 -0.2031 -0.0140  0.1891   798.7985  0.099037 -394.824760 -394.818530 -394.817586 -394.854934  24.341 -1330.410069 -1338.054383 -1345.165943 -1241.719829
5032      gdb_5033             c1c(c(=O)nc[nH]1)O       3.61053    2.371770    1.431450   6.2335   59.76 -0.2253 -0.0288  0.1965   779.5788  0.086906 -414.720941 -414.714911 -414.713967 -414.751027  23.164 -1277.533650 -1284.414914 -1290.933478 -1195.525754
5033      gdb_5034          [O-]C1=COC=CC1=[NH2+]       3.60478    2.271510    1.393450   4.8714   68.65 -0.1837 -0.0473  0.1364   811.5353  0.097043 -398.628657 -398.622157 -398.621213 -398.659028  25.228 -1368.228781 -1375.704296 -1382.815855 -1280.022351
5034      gdb_5035                  c1cocc(c1=O)O       3.40167    2.308830    1.375340   4.5514   59.66 -0.2328 -0.0369  0.1959   806.1349  0.084937 -418.510779 -418.504439 -418.503495 -418.541193  24.083 -1306.530214 -1313.217577 -1319.736141 -1225.088331
5035      gdb_5036                    Cn1ccccc1=O       3.48521    2.304990    1.399420   3.7931   71.19 -0.2114 -0.0337  0.1777   847.4273  0.121153 -362.735480 -362.728605 -362.727661 -362.766598  25.822 -1571.594408 -1580.612340 -1588.909891 -1470.741789
5036      gdb_5037                    Cn1cccnc1=O       3.53333    2.400740    1.442240   5.6132   66.91 -0.2335 -0.0535  0.1800   814.8629  0.109378 -378.786153 -378.779420 -378.778476 -378.817206  24.775 -1454.788000 -1463.005858 -1470.710414 -1360.271967
5037      gdb_5038                    Cn1ccncc1=O       3.56656    2.324150    1.419550   4.0599   67.36 -0.2262 -0.0563  0.1698   822.6726  0.109211 -378.777619 -378.770826 -378.769882 -378.808817  24.880 -1449.432838 -1457.613046 -1465.317601 -1355.007794
5038      gdb_5039                    Cn1cnccc1=O       3.54387    2.345650    1.423910   2.2184   66.04 -0.2404 -0.0440  0.1963   820.2206  0.109790 -378.791576 -378.784883 -378.783939 -378.822499  24.634 -1458.190981 -1466.433940 -1474.138495 -1363.593372
5039      gdb_5040                  CN1C=NC=NC1=N       3.54173    2.437370    1.456810   2.6800   66.79 -0.2334 -0.0544  0.1790   807.3888  0.110597 -374.944527 -374.937897 -374.936953 -374.975358  24.464 -1393.294001 -1401.575864 -1409.280420 -1298.278470
5040      gdb_5041                    Cn1cncnc1=O       3.59145    2.443830    1.467530   4.3772   61.44 -0.2666 -0.0641  0.2025   788.3709  0.098047 -394.845480 -394.838905 -394.837961 -394.876397  23.626 -1343.412055 -1350.839879 -1357.951439 -1255.188055
5041      gdb_5042                 N=C1C=CC=NC=N1       3.71909    2.258380    1.536670   2.6138   69.81 -0.2495 -0.0888  0.1607   784.0967  0.098058 -357.652066 -357.645825 -357.644881 -357.682524  23.412 -1358.718882 -1366.356922 -1373.468481 -1270.462879
5042      gdb_5043                 N=C1C=CN=CC=N1       3.73173    2.240830    1.525440   2.3072   71.06 -0.2438 -0.0947  0.1491   787.5476  0.097735 -357.644244 -357.638002 -357.637058 -357.674729  23.494 -1353.810507 -1361.447919 -1368.559478 -1265.571446
5043      gdb_5044                 N=C1C=CN=CN=C1       3.82649    2.177670    1.475410   1.1613   72.18 -0.2471 -0.0838  0.1632   799.7733  0.097886 -357.645307 -357.639034 -357.638090 -357.675802  23.489 -1354.477549 -1362.095508 -1369.207068 -1266.244764
5044      gdb_5045                 N=C1C=NC=CC=N1       3.55189    2.358600    1.601580   2.8058   70.50 -0.2471 -0.0792  0.1679   769.0619  0.097886 -357.650615 -357.644394 -357.643450 -357.681000  23.431 -1357.808367 -1365.458956 -1372.570516 -1269.506555
5045      gdb_5046                 N=C1C=NC=CN=C1       3.65536    2.253400    1.482800   1.2370   73.21 -0.2435 -0.0776  0.1660   798.1031  0.097640 -357.639733 -357.633436 -357.632492 -357.670340  23.535 -1350.979814 -1358.582713 -1365.694272 -1262.817309
5046      gdb_5047                 N=C1C=NC=NC=N1       3.70282    2.396540    1.675640   1.0626   64.52 -0.2561 -0.0890  0.1672   732.5994  0.086283 -373.704038 -373.697930 -373.696986 -373.734310  22.483 -1242.727609 -1249.559927 -1256.078490 -1160.732263
5047      gdb_5048                 N=C1N=CC=CC=N1       3.45790    2.458120    1.687330   5.0055   68.42 -0.2555 -0.0910  0.1645   750.5746  0.098006 -357.650966 -357.644848 -357.643904 -357.681153  23.278 -1358.028622 -1365.743846 -1372.855405 -1269.602564
5048      gdb_5049                 N=C1N=CC=NC=N1       3.59797    2.480910    1.744360   3.4141   63.44 -0.2581 -0.1055  0.1525   719.9173  0.086042 -373.696465 -373.690429 -373.689485 -373.726613  22.475 -1237.975483 -1244.852982 -1251.371545 -1155.902326
5049      gdb_5050                  c1cccc(=O)cc1       3.75145    2.022960    1.314250   4.2873   76.51 -0.2350 -0.0798  0.1552   871.8825  0.110156 -345.450882 -345.444584 -345.443640 -345.481585  23.994 -1541.953393 -1550.445472 -1558.150028 -1447.833945
5050      gdb_5051                  c1ccc(=O)ncc1       3.56836    2.260900    1.513460   4.8766   69.58 -0.2497 -0.0830  0.1667   793.4420  0.097571 -361.498603 -361.492420 -361.491476 -361.528972  23.376 -1423.294578 -1430.969641 -1438.081201 -1335.342917
5051      gdb_5052                  c1ccncc(=O)c1       3.75142    2.117320    1.367600   3.8241   72.55 -0.2404 -0.0890  0.1514   833.4632  0.097510 -361.491298 -361.484960 -361.484016 -361.522295  23.456 -1418.710625 -1426.288424 -1433.399983 -1331.153039
5052      gdb_5053                  c1cc(=O)ccnc1       3.92000    2.033150    1.338780   2.6457   71.39 -0.2510 -0.0985  0.1525   842.6713  0.097803 -361.492843 -361.486517 -361.485572 -361.523889  23.296 -1419.680127 -1427.265455 -1434.376387 -1332.153289
5053      gdb_5054                  c1cc(=O)ncnc1       3.69287    2.301300    1.581650   4.2649   63.91 -0.2571 -0.0954  0.1618   756.6912  0.085639 -377.546654 -377.540558 -377.539614 -377.576931  22.542 -1304.842842 -1311.683318 -1318.201881 -1223.210824
5054      gdb_5055                    c1cnccnc1=O       3.69972    2.287000    1.570720   3.2899   65.13 -0.2586 -0.0994  0.1592   759.7992  0.085289 -377.539248 -377.533140 -377.532196 -377.569564  22.648 -1300.195510 -1307.028456 -1313.547019 -1218.587965
5055      gdb_5056                    c1cncncc1=O       3.89233    2.160980    1.455350   1.6683   66.82 -0.2527 -0.0948  0.1579   787.3565  0.085405 -377.538467 -377.532265 -377.531321 -377.568950  22.731 -1299.705426 -1306.479386 -1312.997949 -1218.202674
5056      gdb_5057                  c1cncc(=O)nc1       3.57416    2.375790    1.624200   3.6673   65.06 -0.2496 -0.0864  0.1633   747.5576  0.085428 -377.544267 -377.538161 -377.537217 -377.574558  22.606 -1303.344978 -1310.179179 -1316.697742 -1221.721745
5057      gdb_5058                  c1cncc(=O)cn1       3.73832    2.219620    1.437090   2.0977   68.47 -0.2527 -0.0951  0.1577   792.8843  0.085120 -377.530447 -377.524196 -377.523252 -377.561162  22.788 -1294.672804 -1301.416015 -1307.934579 -1213.315634
5058      gdb_5059                  c1c(=O)ncncn1       3.74009    2.406540    1.697410   2.6158   59.27 -0.2566 -0.0974  0.1592   711.9418  0.073821 -393.596961 -393.590974 -393.590030 -393.627139  21.655 -1187.806766 -1193.826460 -1199.752027 -1112.489998
5059      gdb_5060                  c1ccnc(=O)nc1       3.47060    2.499210    1.715760   5.6824   63.09 -0.2565 -0.0974  0.1591   728.0411  0.085837 -377.551476 -377.545515 -377.544570 -377.581533  22.280 -1307.868691 -1314.793880 -1321.311816 -1226.098620
5060      gdb_5061                  c1cnc(=O)ncn1       3.61285    2.520240    1.774210   4.5143   58.25 -0.2615 -0.1133  0.1481   697.7962  0.073839 -393.595801 -393.589921 -393.588977 -393.625813  21.493 -1187.078856 -1193.165693 -1199.091260 -1111.657921
5061      gdb_5062                Cc1c([nH]cc1N)C       3.21979    1.934130    1.229190   1.7330   76.23 -0.1686  0.0581  0.2267   991.8765  0.153798 -344.027315 -344.018149 -344.017205 -344.061059  32.985 -1742.109939 -1752.355906 -1762.432445 -1622.796632
5062      gdb_5063                   Cc1c(occ1N)C       3.25914    1.955460    1.243280   1.5514   71.98 -0.1855  0.0370  0.2225   970.6225  0.141770 -363.899495 -363.890877 -363.889933 -363.932416  31.253 -1674.172677 -1683.873966 -1693.357509 -1561.080495
5063      gdb_5064                Cc1c([nH]cc1O)C       3.22868    1.944850    1.232370   1.9823   71.97 -0.1776  0.0526  0.2301   970.2415  0.141100 -363.905266 -363.896149 -363.895205 -363.939732  32.093 -1677.794031 -1687.182193 -1696.665737 -1565.671351
5064      gdb_5065              Cc1c(c(c[nH]1)N)N       3.28389    1.953400    1.244300   1.9686   72.50 -0.1707  0.0586  0.2294   963.4187  0.143167 -360.070753 -360.061847 -360.060902 -360.103798  32.534 -1620.763503 -1630.283442 -1639.766358 -1507.388942
5065      gdb_5066                 Cc1c(c(co1)N)N       3.36515    1.969660    1.258150   1.2843   68.69 -0.1824  0.0411  0.2236   941.4297  0.131225 -379.943813 -379.935454 -379.934510 -379.976303  30.716 -1553.378449 -1562.353083 -1571.243630 -1446.393185
5066      gdb_5067              Cc1c(c(c[nH]1)O)N       3.29712    1.974820    1.252980   3.3265   68.17 -0.1765  0.0465  0.2230   938.6710  0.131270 -379.951166 -379.942805 -379.941861 -379.983556  30.954 -1557.992523 -1566.965902 -1575.856449 -1450.944508
5067      gdb_5068                Cc1c(c[nH]c1N)N       3.24269    1.957370    1.240370   1.0247   71.90 -0.1692  0.0618  0.2310   961.5385  0.143053 -360.072531 -360.063561 -360.062617 -360.105889  32.521 -1621.879214 -1631.358993 -1640.842536 -1508.701063
5068      gdb_5069                Cc1c(c[nH]c1N)O       3.25124    1.967660    1.243410   2.0956   67.68 -0.1790  0.0558  0.2348   940.1575  0.130384 -379.950418 -379.941571 -379.940627 -379.983798  31.639 -1557.523146 -1566.191555 -1575.082103 -1451.096365
5069      gdb_5070                   Cc1c(coc1N)N       3.28231    1.988080    1.257280   1.6174   68.17 -0.1824  0.0394  0.2218   939.2789  0.130847 -379.945720 -379.937202 -379.936258 -379.978614  30.963 -1554.575109 -1563.449969 -1572.340516 -1447.843358
5070      gdb_5071                   Cc1c(coc1N)O       3.29007    1.999520    1.260730   1.6526   64.08 -0.1921  0.0325  0.2246   917.9984  0.118121 -399.822512 -399.814089 -399.813145 -399.855448  30.057 -1489.531918 -1497.577839 -1505.875390 -1389.564087
5071      gdb_5072              Cc1c(c(c[nH]1)N)O       3.39234    1.942700    1.253180   2.8618   68.58 -0.1748  0.0472  0.2220   943.9948  0.131165 -379.950989 -379.942523 -379.941579 -379.983612  30.983 -1557.881454 -1566.788944 -1575.679492 -1450.979648
5072      gdb_5073              Cc1c(c(c[nH]1)O)O       3.34843    1.974660    1.256480   2.6253   64.37 -0.1821  0.0462  0.2283   920.9493  0.118155 -399.826680 -399.818274 -399.817330 -399.859099  30.604 -1492.147376 -1500.203964 -1508.501516 -1391.855123
5073      gdb_5074                Cc1c(c[nH]c1O)N       3.24930    1.986540    1.245250   1.1408   67.68 -0.1629  0.0596  0.2225   937.8787  0.130251 -379.950642 -379.941762 -379.940818 -379.983576  32.045 -1557.663708 -1566.311410 -1575.201957 -1450.957058
5074      gdb_5075                Cc1c(c[nH]c1O)O       3.25844    1.997110    1.247910   2.0232   63.51 -0.1695  0.0469  0.2164   916.6712  0.117221 -399.828273 -399.819220 -399.818276 -399.862670  31.310 -1493.146998 -1500.797588 -1509.095139 -1394.095957
5075      gdb_5076                Cc1c[nH]c(c1C)C       3.19524    1.896370    1.216970   1.6198   79.76 -0.1859  0.0551  0.2410  1025.1236  0.164820 -327.983749 -327.974555 -327.973611 -328.017576  32.973 -1863.376053 -1874.493630 -1885.163165 -1737.737456
5076      gdb_5077                Cc1c[nH]c(c1N)C       3.25692    1.914490    1.231410   1.2159   76.04 -0.1844  0.0552  0.2396   996.9258  0.154062 -344.027033 -344.017998 -344.017054 -344.060503  32.586 -1741.932981 -1752.261152 -1762.337691 -1622.447737
5077      gdb_5078                Cc1c[nH]c(c1O)C       3.34084    1.917150    1.236900   1.4874   72.54 -0.1761  0.0535  0.2296   976.9494  0.141062 -363.906355 -363.897187 -363.896243 -363.940436  32.117 -1678.477388 -1687.833548 -1697.317091 -1566.113117
5078      gdb_5079                Cc1c[nH]c(c1C)N       3.21773    1.919000    1.228180   0.9280   75.29 -0.1877  0.0594  0.2471   994.5622  0.153921 -344.029094 -344.019990 -344.019046 -344.063130  32.570 -1743.226277 -1753.511150 -1763.587689 -1624.096203
5079      gdb_5080                Cc1c[nH]c(c1O)N       3.36684    1.935610    1.246660   0.6467   67.90 -0.1784  0.0582  0.2366   947.4946  0.130515 -379.950545 -379.941701 -379.940757 -379.983819  31.552 -1557.602840 -1566.273132 -1575.163679 -1451.109542
5080      gdb_5081                Cc1c[nH]c(c1C)O       3.22450    1.947190    1.232570   0.6786   71.26 -0.1739  0.0586  0.2325   970.7644  0.141110 -363.907160 -363.898166 -363.897222 -363.940783  32.073 -1678.982533 -1688.447879 -1697.931422 -1566.330862
5081      gdb_5082                Cc1c[nH]c(c1N)O       3.28718    1.973650    1.250910   0.5990   67.43 -0.1728  0.0683  0.2411   940.7527  0.131393 -379.953215 -379.944968 -379.944024 -379.985305  30.879 -1559.278289 -1568.323204 -1577.213751 -1452.042021
5082      gdb_5083                Cc1c[nH]c(c1O)O       3.34667    1.969560    1.253200   1.1495   63.75 -0.1730  0.0602  0.2332   923.3955  0.118091 -399.827358 -399.818962 -399.818018 -399.859657  30.724 -1492.572827 -1500.635690 -1508.933242 -1392.205273
5083      gdb_5084                   Cc1coc(c1C)C       3.23331    1.913940    1.229730   0.8637   75.40 -0.2022  0.0326  0.2347  1004.6311  0.152587 -347.855566 -347.846778 -347.845833 -347.888826  31.410 -1795.211005 -1805.694798 -1815.770710 -1675.954175
5084      gdb_5085                   Cc1coc(c1N)C       3.34074    1.923880    1.242150   1.6215   72.26 -0.1845  0.0363  0.2209   976.6706  0.141815 -363.899138 -363.890534 -363.889590 -363.931974  31.136 -1673.948656 -1683.658730 -1693.142274 -1560.803136
5085      gdb_5086                   Cc1coc(c1O)C       3.38802    1.930930    1.249090   1.8049   68.47 -0.1931  0.0302  0.2233   957.1411  0.128941 -383.776704 -383.768042 -383.767098 -383.809955  30.399 -1609.391158 -1618.176284 -1627.066831 -1503.243618
5086      gdb_5087                   Cc1coc(c1C)N       3.24968    1.956720    1.242160   1.5625   71.88 -0.1768  0.0464  0.2232   971.8014  0.141646 -363.901287 -363.892609 -363.891665 -363.934296  31.301 -1675.297173 -1684.960811 -1694.444355 -1562.260212
5087      gdb_5088                   Cc1coc(c1N)N       3.36707    1.954250    1.257000   0.9712   68.29 -0.1845  0.0356  0.2200   944.9463  0.131404 -379.946842 -379.938667 -379.937723 -379.978865  30.508 -1555.279174 -1564.369269 -1573.259817 -1448.000863
5088      gdb_5089                   Cc1coc(c1O)N       3.37766    1.974240    1.262380   0.8497   64.67 -0.1783  0.0411  0.2194   924.9676  0.118259 -399.820741 -399.812437 -399.811493 -399.853124  30.070 -1488.420600 -1496.541194 -1504.838746 -1388.105756
5089      gdb_5090                   Cc1coc(c1N)O       3.37355    1.973090    1.261320   0.5202   64.05 -0.1829  0.0368  0.2197   922.8387  0.118414 -399.821750 -399.813529 -399.812585 -399.853992  29.900 -1489.053757 -1497.226434 -1505.523985 -1388.650434
5090      gdb_5091            c1c(c(c([nH]1)N)O)O       3.36738    2.005640    1.266870   2.0623   60.39 -0.1718  0.0488  0.2206   890.2970  0.107538 -415.870266 -415.862132 -415.861188 -415.902155  30.172 -1370.893812 -1378.231902 -1385.936458 -1276.646353
5091      gdb_5092            c1c(c(c([nH]1)O)N)O       3.33145    2.024980    1.268120   3.1561   59.68 -0.1691  0.0439  0.2131   885.5535  0.107805 -415.872998 -415.865024 -415.864079 -415.904643  30.025 -1372.608167 -1380.046658 -1387.750586 -1278.207595
5092      gdb_5093            c1c(c(c([nH]1)N)O)N       3.42195    1.959900    1.262840   1.9365   63.99 -0.1772  0.0515  0.2288   914.7109  0.120540 -395.995393 -395.987162 -395.986218 -396.027650  30.437 -1437.141192 -1445.306967 -1453.604518 -1336.387092
5093      gdb_5094            c1c(c(c([nH]1)O)N)N       3.35282    1.991530    1.260560   1.5544   64.58 -0.1696  0.0550  0.2246   909.9946  0.119738 -395.992480 -395.983965 -395.983020 -396.025034  31.312 -1435.313258 -1443.300820 -1451.597744 -1334.745528
5094      gdb_5095            c1c(c(c([nH]1)O)O)N       3.37119    2.012940    1.266990   0.5588   60.03 -0.1651  0.0590  0.2242   889.7387  0.107183 -415.871388 -415.863026 -415.862081 -415.903602  30.617 -1371.597877 -1378.792895 -1386.496823 -1277.554358
5095      gdb_5096               c1c(c(c(o1)N)N)N       3.39301    1.999960    1.272640   0.2012   64.73 -0.1829  0.0408  0.2237   910.2838  0.120729 -395.991360 -395.983369 -395.982425 -396.023125  30.149 -1434.610448 -1442.926825 -1451.224377 -1333.547614
5096      gdb_5097               c1c(c(c(o1)N)O)N       3.40346    2.023130    1.278010   1.4023   61.02 -0.1709  0.0495  0.2204   890.0441  0.107713 -415.865553 -415.857563 -415.856618 -415.897339  29.769 -1367.936362 -1375.364814 -1383.068742 -1273.624269
5097      gdb_5098               c1c(c(c(o1)O)N)N       3.38060    2.031900    1.278160   0.8452   60.15 -0.1755  0.0497  0.2252   887.1950  0.107748 -415.867613 -415.859558 -415.858614 -415.899554  29.736 -1369.229031 -1376.616694 -1384.321250 -1275.014202
5098      gdb_5099            c1c(c(c([nH]1)O)O)O       3.37808    2.023170    1.270680   1.8107   55.83 -0.1741  0.0445  0.2185   868.4932  0.094885 -435.748028 -435.740073 -435.739129 -435.779710  29.418 -1306.459305 -1313.021167 -1320.132726 -1218.819516
5099      gdb_5100                 CN1C(=N)OC=C1C       3.39478    2.120770    1.327060   3.5481   68.35 -0.1835  0.0369  0.2204   905.2485  0.130382 -379.952276 -379.944101 -379.943157 -379.985291  29.168 -1558.689058 -1567.779153 -1576.669701 -1452.033236
5100      gdb_5101                 CN1C(=N)OC=C1O       3.43359    2.200630    1.352530   3.9523   60.70 -0.1817  0.0433  0.2250   850.2761  0.106895 -415.872769 -415.864851 -415.863907 -415.905535  28.142 -1372.464467 -1379.938099 -1387.642655 -1278.767333
5101      gdb_5102               Cc1c[nH]c(=O)n1C       3.39132    2.102900    1.319490   3.7868   67.28 -0.1845  0.0461  0.2306   904.5677  0.131122 -379.990010 -379.981892 -379.980948 -380.022261  29.338 -1582.367482 -1591.493346 -1600.383893 -1475.232243
5102      gdb_5103               Cn1c(c[nH]c1=O)N       3.42135    2.148280    1.335400   4.5593   63.65 -0.1743  0.0580  0.2323   872.6653  0.119996 -396.033605 -396.025455 -396.024511 -396.065899  29.326 -1461.119566 -1469.336169 -1477.633720 -1360.388684
5103      gdb_5104               Cn1c(c[nH]c1=O)O       3.43507    2.174670    1.342920   4.4805   59.51 -0.1790  0.0521  0.2311   850.4343  0.107184 -415.910643 -415.902510 -415.901566 -415.943133  28.641 -1396.230743 -1403.569461 -1411.274016 -1302.360417
5104      gdb_5105                  Cc1coc(=O)n1C       3.41846    2.129560    1.334120   5.0450   63.06 -0.2075  0.0298  0.2373   885.2419  0.118837 -399.861763 -399.853993 -399.853049 -399.893854  27.735 -1514.162274 -1522.617958 -1530.915510 -1413.664198
5105      gdb_5106                  Cn1c(coc1=O)N       3.44856    2.180430    1.351640   5.6733   59.58 -0.1964  0.0429  0.2393   852.6429  0.107918 -415.905685 -415.898030 -415.897086 -415.937585  27.558 -1393.119553 -1400.758220 -1408.462776 -1298.878997
5106      gdb_5107                   Cc1ccc(n1C)C       3.32600    1.978030    1.270080   2.0121   80.08 -0.1829  0.0494  0.2322   989.8518  0.165408 -327.976309 -327.967534 -327.966590 -328.009566  31.869 -1858.707386 -1870.087889 -1880.757425 -1732.711109
5107      gdb_5108                   Cc1ccc(n1C)N       3.35536    2.009580    1.283910   1.4756   76.14 -0.1765  0.0562  0.2327   958.9216  0.154469 -344.022290 -344.013622 -344.012678 -344.055165  31.624 -1738.956706 -1749.515172 -1759.591712 -1619.098094
5108      gdb_5109                   Cc1ccc(n1C)O       3.36767    2.040260    1.291040   1.0461   71.79 -0.1712  0.0636  0.2348   934.9865  0.141658 -363.900932 -363.892266 -363.891322 -363.934130  31.034 -1675.074407 -1684.745576 -1694.229119 -1562.156045
5109      gdb_5110                   Cc1cnc(n1C)O       3.45181    2.067690    1.314390   2.5525   67.10 -0.1925  0.0531  0.2456   908.7990  0.131175 -379.971533 -379.963403 -379.962459 -380.004027  29.167 -1570.772999 -1579.891332 -1588.781879 -1463.790244
5110      gdb_5111                   Cn1c(ccc1N)N       3.38797    2.041810    1.297300   1.4249   72.35 -0.1651  0.0632  0.2284   928.2778  0.143525 -360.067058 -360.058404 -360.057460 -360.100169  31.402 -1618.444857 -1628.122929 -1637.606472 -1505.111712
5111      gdb_5112                   Cn1c(ccc1O)N       3.40127    2.064530    1.303870   0.3023   67.87 -0.1708  0.0649  0.2357   905.9197  0.130813 -379.945822 -379.937272 -379.936327 -379.979186  30.711 -1554.639115 -1563.493894 -1572.383814 -1448.202293
5112      gdb_5113                   Cn1c(cnc1O)N       3.48298    2.096230    1.327950   2.1184   63.25 -0.1898  0.0553  0.2450   879.2969  0.120304 -396.015958 -396.007916 -396.006972 -396.048488  28.855 -1450.045915 -1458.330288 -1466.627840 -1349.463125
5113      gdb_5114                   Cn1c(ccc1O)O       3.41271    2.102800    1.311940   0.3603   63.48 -0.1609  0.0699  0.2308   881.1790  0.117948 -399.823163 -399.814583 -399.813639 -399.856735  30.225 -1489.940427 -1497.887828 -1506.185380 -1390.371691
5114      gdb_5115                   Cc1ncc(n1C)O       3.43663    2.069720    1.313010   2.9614   67.37 -0.1898  0.0487  0.2385   908.5869  0.130352 -379.962634 -379.954105 -379.953161 -379.996519  29.716 -1565.188796 -1574.056753 -1582.947301 -1459.078907
5115      gdb_5116                   Cn1c(cnc1O)O       3.49523    2.135050    1.336590   1.8185   59.15 -0.1819  0.0616  0.2435   854.6354  0.107510 -415.892539 -415.884545 -415.883601 -415.925405  28.251 -1384.870320 -1392.296261 -1400.000817 -1291.235937
5116      gdb_5117                   Cc1ccn(c1C)C       3.26166    1.957920    1.252100   1.8963   79.78 -0.1870  0.0538  0.2409  1001.5012  0.165026 -327.974870 -327.965809 -327.964864 -328.009102  32.115 -1857.804400 -1869.005436 -1879.674344 -1732.419945
5117      gdb_5118                   Cc1ccn(c1N)C       3.33445    1.975010    1.267580   1.3640   76.15 -0.1845  0.0543  0.2388   973.8668  0.154170 -344.021026 -344.012090 -344.011146 -344.054826  31.846 -1738.163534 -1748.553829 -1758.630368 -1618.885369
5118      gdb_5119                   Cc1ccn(c1O)C       3.42363    1.981990    1.275600   0.9997   71.99 -0.1746  0.0591  0.2337   953.1466  0.141357 -363.898963 -363.890061 -363.889116 -363.932788  31.237 -1673.838842 -1683.361918 -1692.844834 -1561.313928
5119      gdb_5120                   Cc1c(ccn1C)N       3.28407    1.992980    1.264600   1.5282   76.16 -0.1724  0.0528  0.2252   969.4889  0.154190 -344.018419 -344.009508 -344.008564 -344.051963  31.902 -1736.527619 -1746.933600 -1757.010140 -1617.088810
5120      gdb_5121                   Cn1ccc(c1O)N       3.45138    2.022240    1.294450   0.3327   67.95 -0.1728  0.0609  0.2337   919.1874  0.131537 -379.945056 -379.936870 -379.935926 -379.977567  30.078 -1554.158443 -1563.241636 -1572.132183 -1447.186356
5121      gdb_5122                   Cc1c(ccn1C)O       3.29800    2.012190    1.269560   1.5699   72.14 -0.1756  0.0515  0.2271   946.7891  0.141495 -363.897709 -363.888925 -363.887980 -363.931155  31.174 -1673.051946 -1682.649068 -1692.131984 -1560.289206
5122      gdb_5123                   Cn1ccc(c1N)O       3.37860    2.021380    1.283300   0.4295   68.24 -0.1757  0.0517  0.2274   920.7010  0.130842 -379.942715 -379.934129 -379.933185 -379.975782  30.763 -1552.689444 -1561.521634 -1570.412181 -1446.066253
5123      gdb_5124                   Cn1ccc(c1O)O       3.46184    2.030460    1.293900   1.2510   64.02 -0.1719  0.0568  0.2287   899.1381  0.118208 -399.819234 -399.810911 -399.809967 -399.851941  29.949 -1487.474944 -1495.583615 -1503.881167 -1387.363413
5124      gdb_5125                 Cc1c(n(cn1)C)C       3.32703    1.983520    1.272220   3.7207   75.35 -0.2027  0.0408  0.2435   975.7154  0.153966 -344.038598 -344.029862 -344.028918 -344.071997  30.752 -1749.190123 -1759.705918 -1769.782458 -1629.660326
5125      gdb_5126                 Cc1c(n(cn1)C)O       3.50656    2.001620    1.294860   2.8790   67.78 -0.1906  0.0488  0.2394   928.0235  0.130176 -379.961004 -379.952305 -379.951361 -379.994995  29.820 -1564.165956 -1572.927237 -1581.817785 -1458.122583
5126      gdb_5127                   Cc1c(ncn1C)N       3.35439    2.020620    1.284880   3.1999   71.94 -0.1792  0.0401  0.2193   943.8064  0.143346 -360.085914 -360.077410 -360.076466 -360.118661  30.414 -1630.277167 -1640.049365 -1649.532908 -1516.715608
5127      gdb_5128                   Cn1cnc(c1O)N       3.53309    2.043770    1.314440   1.7885   63.76 -0.1902  0.0471  0.2373   894.3026  0.120312 -396.009657 -396.001617 -396.000673 -396.042375  28.725 -1446.091980 -1454.377609 -1462.675161 -1345.627162
5128      gdb_5129                   Cc1c(ncn1C)O       3.37416    2.039600    1.291770   3.0628   67.85 -0.1878  0.0356  0.2234   920.9798  0.131044 -379.967792 -379.959630 -379.958685 -380.000198  29.290 -1568.425488 -1577.523741 -1586.413661 -1461.387512
5129      gdb_5130                   Cn1cnc(c1N)O       3.46144    2.048270    1.306100   2.1294   63.77 -0.1891  0.0373  0.2264   894.5503  0.120189 -396.012252 -396.004104 -396.003160 -396.045141  28.947 -1447.720366 -1455.938224 -1464.235776 -1347.362852
5130      gdb_5131                   Cn1cnc(c1O)O       3.55940    2.053140    1.312820   1.9829   60.04 -0.1769  0.0420  0.2189   874.1001  0.107035 -415.887085 -415.878860 -415.877916 -415.919840  28.684 -1381.447886 -1388.728873 -1396.433428 -1287.743849
5131      gdb_5132                  Cn1ccn(c1=O)C       3.65219    2.066090    1.342010   3.2929   67.79 -0.1870  0.0368  0.2238   901.7142  0.131201 -379.981176 -379.973079 -379.972134 -380.013737  28.661 -1576.824068 -1585.963109 -1594.853029 -1469.883357
5132      gdb_5133                 C#CCc1ccc[nH]1       5.78310    1.358540    1.130680   1.3725   72.75 -0.1993  0.0424  0.2416  1013.3630  0.119675 -325.529530 -325.522150 -325.521206 -325.561741  27.726 -1579.034782 -1587.736449 -1596.034001 -1479.124054
5133      gdb_5134                    C#CCc1ccco1       5.59265    1.315710    1.194120   0.8466   68.98 -0.2215  0.0142  0.2357   995.2445  0.107046 -345.396532 -345.389366 -345.388422 -345.428602  26.441 -1507.848279 -1515.795680 -1523.500236 -1414.586636
5134      gdb_5135                 C#CCc1cnc[nH]1       5.99902    1.349430    1.139490   3.3267   68.25 -0.2206  0.0291  0.2498   990.7781  0.108472 -341.588156 -341.580995 -341.580051 -341.620262  26.274 -1467.218953 -1475.168865 -1482.873420 -1373.619711
5135      gdb_5136                    C#CCc1cnco1       5.84091    1.316090    1.196770   1.5673   64.52 -0.2454 -0.0018  0.2436   972.6386  0.095829 -361.456505 -361.449534 -361.448590 -361.488438  25.086 -1396.877705 -1404.058290 -1411.169850 -1309.907467
5136      gdb_5137                 C#CCc1[nH]ccn1       6.09056    1.400470    1.146610   3.0567   68.03 -0.2188  0.0338  0.2526   979.1936  0.108259 -341.591780 -341.584580 -341.583635 -341.624388  26.399 -1469.493046 -1477.418485 -1485.122413 -1376.208813
5137      gdb_5138                    C#CCc1ncco1       5.84754    1.362390    1.212140   1.2806   64.41 -0.2447 -0.0007  0.2440   960.6157  0.095668 -361.458164 -361.451175 -361.450231 -361.490223  25.199 -1397.918742 -1405.088032 -1412.199592 -1311.027571
5138      gdb_5139               c1cc([nH]c1)CC#N       5.80918    1.350770    1.141900   2.4660   67.92 -0.2158  0.0227  0.2386   988.0306  0.109366 -341.637234 -341.630196 -341.629252 -341.669419  25.664 -1498.015840 -1506.042935 -1513.747491 -1404.466171
5139      gdb_5140                  c1cc(oc1)CC#N       5.67215    1.315360    1.200060   4.1570   64.16 -0.2378 -0.0033  0.2345   969.2512  0.096840 -361.504106 -361.497329 -361.496385 -361.535985  24.298 -1426.747761 -1434.050083 -1441.161642 -1339.743638
5140      gdb_5141               c1c([nH]cn1)CC#N       6.03239    1.338160    1.149370   2.0842   63.53 -0.2384  0.0097  0.2481   966.9679  0.098103 -357.694950 -357.688121 -357.687177 -357.727060  24.249 -1385.628978 -1392.898043 -1400.009602 -1298.409620
5141      gdb_5142                  c1c(ocn1)CC#N       5.94254    1.315220    1.200410   3.1356   59.77 -0.2631 -0.0191  0.2440   947.5007  0.085555 -377.562846 -377.556254 -377.555310 -377.594577  22.991 -1315.003468 -1321.532699 -1328.051262 -1234.283848
5142      gdb_5143               c1cnc([nH]1)CC#N       6.14356    1.413730    1.157440   1.2681   63.13 -0.2342  0.0155  0.2496   949.0782  0.097919 -357.698499 -357.691634 -357.690690 -357.731445  24.320 -1387.856008 -1395.102482 -1402.214041 -1301.161247
5143      gdb_5144                  c1coc(n1)CC#N       5.93932    1.363320    1.217310   3.5850   59.70 -0.2612 -0.0189  0.2423   934.9598  0.085402 -377.564435 -377.557830 -377.556886 -377.596274  23.092 -1316.000580 -1322.521653 -1329.040217 -1235.348730
5144      gdb_5145                 C#CCc1cc[nH]c1       6.02522    1.296910    1.074170   1.8735   71.97 -0.2042  0.0461  0.2503  1045.6809  0.119472 -325.527559 -325.520091 -325.519147 -325.559861  28.032 -1577.797962 -1586.444408 -1594.741960 -1477.944337
5145      gdb_5146                 C#CCc1c[nH]cn1       6.26334    1.321010    1.098200   3.2810   67.76 -0.2222  0.0311  0.2533  1012.4001  0.108170 -341.589856 -341.582651 -341.581707 -341.621857  26.606 -1468.285719 -1476.208020 -1483.912575 -1374.620588
5146      gdb_5147                    C#CCc1ccoc1       5.79779    1.255080    1.119900   0.4713   67.94 -0.2261  0.0165  0.2425  1025.7413  0.107129 -345.393920 -345.386751 -345.385806 -345.426103  26.464 -1506.209225 -1514.154744 -1521.858672 -1413.018491
5147      gdb_5148                    C#CCc1cocn1       6.36414    1.322870    1.102560   0.9610   63.44 -0.2452  0.0017  0.2469   994.4071  0.095710 -361.457954 -361.451000 -361.450056 -361.489720  25.207 -1397.786965 -1404.978218 -1412.089778 -1310.711934
5148      gdb_5149                 c1c[nH]cc1CC#N       5.67940    1.247590    1.132950   5.4909   67.51 -0.2212  0.0270  0.2483  1017.2512  0.109428 -341.636370 -341.629305 -341.628361 -341.668771  25.774 -1497.473672 -1505.483825 -1513.188380 -1404.059545
5149      gdb_5150               c1c(nc[nH]1)CC#N       6.31314    1.333450    1.108390   4.3145   62.85 -0.2380  0.0169  0.2550   980.9294  0.098000 -357.698849 -357.692033 -357.691089 -357.730745  24.398 -1388.075636 -1395.352858 -1402.464417 -1300.721991
5150      gdb_5151                    c1cocc1CC#N       5.86879    1.253310    1.126380   3.5286   63.12 -0.2412  0.0009  0.2421   999.3313  0.096921 -361.502015 -361.495230 -361.494286 -361.534033  24.317 -1425.435639 -1432.732941 -1439.844501 -1338.518740
5151      gdb_5152                  c1c(nco1)CC#N       6.43649    1.331090    1.110490   2.7651   58.63 -0.2619 -0.0129  0.2490   964.9434  0.085446 -377.565209 -377.558622 -377.557677 -377.596865  23.085 -1316.486272 -1323.018640 -1329.536576 -1235.719588
5152      gdb_5153                    C#CCn1cccc1       5.34585    1.304120    1.244950   1.6363   72.64 -0.2053  0.0273  0.2326   995.5139  0.119384 -325.517427 -325.510070 -325.509126 -325.550064  27.317 -1571.440041 -1580.156141 -1588.453692 -1471.796632
5153      gdb_5154                    C#CCn1ccnc1       5.87708    1.318020    1.196450   3.6146   68.12 -0.2259  0.0184  0.2443   981.3610  0.108271 -341.576570 -341.569438 -341.568493 -341.609035  25.858 -1459.948634 -1467.916743 -1475.620671 -1366.574667
5154      gdb_5155                  c1ccn(c1)CC#N       5.41924    1.311880    1.246800   3.2316   67.91 -0.2207  0.0069  0.2276   969.2230  0.109062 -341.622653 -341.615678 -341.614734 -341.654890  25.277 -1488.866131 -1496.932760 -1504.637315 -1395.349093
5155      gdb_5156                  c1cn(cn1)CC#N       5.85291    1.313970    1.216490   3.3754   63.45 -0.2418 -0.0035  0.2383   953.9763  0.097818 -357.680373 -357.673588 -357.672644 -357.712649  23.892 -1376.481780 -1383.778454 -1390.890014 -1289.366588
5156      gdb_5157                  c1cc(oc1)NC=N       5.19249    1.423150    1.355610   2.3370   65.51 -0.2211  0.0155  0.2366   926.9385  0.108586 -378.742724 -378.735524 -378.734580 -378.775642  25.764 -1427.535912 -1435.460723 -1443.165278 -1334.190183
5157      gdb_5158                  c1c(ocn1)NC=N       5.43323    1.448690    1.343840   3.6676   61.30 -0.2378 -0.0004  0.2375   902.8770  0.097294 -394.802469 -394.795422 -394.794478 -394.834933  24.529 -1316.422266 -1323.553905 -1330.665465 -1229.169022
5158      gdb_5159                  c1coc(n1)NC=N       6.21250    1.459520    1.181860   3.5362   64.51 -0.2130 -0.0022  0.2108   944.0356  0.097477 -394.805018 -394.798165 -394.797221 -394.836808  24.542 -1318.021786 -1325.275163 -1332.386722 -1230.345601
5159      gdb_5160                  N=COC1=CC=CN1       7.53069    1.212930    1.069480   2.3335   67.39 -0.2043  0.0102  0.2145  1048.3708  0.108604 -378.746816 -378.739725 -378.738781 -378.778738  25.917 -1430.103679 -1438.096888 -1445.801444 -1336.132951
5160      gdb_5161                  N=COC1=CC=CO1       7.60172    1.268260    1.113000   2.9970   63.53 -0.2204  0.0022  0.2226  1003.8999  0.095972 -398.614900 -398.608018 -398.607074 -398.646971  24.489 -1359.596140 -1366.831946 -1373.943506 -1272.456475
5161      gdb_5162                  N=COC1=CN=CN1       7.86555    1.214750    1.074660   2.1970   63.06 -0.2239  0.0008  0.2247  1024.4979  0.097342 -394.803540 -394.796690 -394.795746 -394.835335  24.443 -1317.094328 -1324.349587 -1331.461146 -1229.421280
5162      gdb_5163                  N=COC1=CN=CO1       7.99309    1.259110    1.118030   2.6650   59.08 -0.2431 -0.0102  0.2329   982.6319  0.084608 -414.672367 -414.665657 -414.664713 -414.704451  23.172 -1247.053028 -1253.507586 -1260.026149 -1166.298895
5163      gdb_5164                  N=COC1=NC=CN1       8.01949    1.261920    1.090350   2.2057   63.12 -0.2182  0.0049  0.2230  1010.1421  0.097445 -394.813323 -394.806423 -394.805479 -394.845195  24.561 -1323.233248 -1330.457132 -1337.568691 -1235.608519
5164      gdb_5165                  N=COC1=NC=CO1       8.23186    1.284290    1.110960   2.4095   59.19 -0.2391 -0.0111  0.2280   982.6666  0.084916 -414.680455 -414.673808 -414.672864 -414.712247  23.112 -1252.128321 -1258.622412 -1265.140975 -1171.190955
5165      gdb_5166               c1cc([nH]c1)CC=O       5.29579    1.376880    1.168790   0.9021   69.81 -0.2069 -0.0295  0.1775   991.1093  0.119752 -362.709420 -362.702017 -362.701072 -362.742540  26.488 -1555.241523 -1563.928131 -1572.225055 -1455.645177
5166      gdb_5167                  c1cc(oc1)CC=O       6.09023    1.181390    1.092250   2.5002   65.27 -0.2238 -0.0281  0.1957  1049.5223  0.106848 -382.577170 -382.569956 -382.569011 -382.610145  25.332 -1484.524397 -1492.441050 -1500.144978 -1391.574626
5167      gdb_5168               c1c([nH]cn1)CC=O       5.49044    1.474560    1.178840   3.4522   63.85 -0.2188 -0.0425  0.1762   948.8085  0.108528 -378.770645 -378.763688 -378.762744 -378.802769  24.825 -1445.056591 -1453.133886 -1460.838442 -1351.212620
5168      gdb_5169                  c1c(ocn1)CC=O       6.44368    1.170830    1.087180   1.8919   60.75 -0.2440 -0.0376  0.2064  1032.2852  0.095566 -398.636505 -398.629480 -398.628536 -398.669244  24.038 -1373.153472 -1380.299544 -1387.411104 -1286.432983
5169      gdb_5170               c1cnc([nH]1)CC=O       5.46653    1.516310    1.195530   1.7797   63.78 -0.2179 -0.0413  0.1766   939.4028  0.108417 -378.774228 -378.767257 -378.766313 -378.806777  24.894 -1447.304955 -1455.373466 -1463.078022 -1353.727676
5170      gdb_5171                  c1coc(n1)CC=O       6.27944    1.236910    1.120390   2.2108   60.71 -0.2470 -0.0363  0.2106  1007.0600  0.095514 -398.638394 -398.631367 -398.630423 -398.671434  24.057 -1374.338836 -1381.483654 -1388.595213 -1287.807228
5171      gdb_5172               c1cc([nH]c1)NC=O       5.82977    1.436580    1.152570   5.0817   68.14 -0.1898  0.0074  0.1972   965.7687  0.108947 -378.776390 -378.769163 -378.768218 -378.808614  26.359 -1448.661630 -1456.569498 -1464.273426 -1354.880410
5172      gdb_5173                  c1cc(oc1)NC=O       5.97930    1.464010    1.176060   2.8904   63.98 -0.2061 -0.0074  0.1987   937.4761  0.096818 -398.650032 -398.643327 -398.642383 -398.681350  24.502 -1381.641786 -1388.988661 -1396.100221 -1294.029607
5173      gdb_5174               c1c([nH]cn1)NC=O       5.94678    1.460310    1.172410   6.6073   63.22 -0.2079 -0.0026  0.2053   935.1082  0.097672 -394.833774 -394.826818 -394.825873 -394.865689  24.896 -1336.066435 -1343.255178 -1350.366110 -1248.468689
5174      gdb_5175                  c1c(ocn1)NC=O       5.52390    1.441040    1.343520   3.6551   57.03 -0.2530 -0.0111  0.2419   884.7173  0.085155 -414.703548 -414.696800 -414.695856 -414.736104  23.204 -1266.619386 -1273.050099 -1279.568662 -1186.161437
5175      gdb_5176               c1cnc([nH]1)NC=O       5.84303    1.579730    1.243530   0.8095   63.24 -0.2113 -0.0119  0.1994   894.0098  0.098712 -394.851444 -394.845000 -394.844055 -394.882226  23.909 -1347.154519 -1354.664547 -1361.775479 -1258.845805
5176      gdb_5177                  c1coc(n1)NC=O       6.27237    1.467130    1.189030   4.4455   59.69 -0.2301 -0.0184  0.2117   918.7660  0.085214 -414.706177 -414.699556 -414.698612 -414.737869  23.309 -1268.269108 -1274.779513 -1281.298077 -1187.268991
5177      gdb_5178               c1cc([nH]c1)OC=O       7.47330    1.206590    1.074860   3.2759   62.07 -0.2164 -0.0081  0.2083  1023.7409  0.096318 -398.649298 -398.642393 -398.641449 -398.681011  24.894 -1381.181194 -1388.402568 -1395.514128 -1293.816881
5178      gdb_5179                  c1cc(oc1)OC=O       7.54259    1.250570    1.118340   3.6474   57.93 -0.2348 -0.0143  0.2206   983.0647  0.083633 -418.516650 -418.509908 -418.508964 -418.548982  23.451 -1310.214319 -1316.649424 -1323.167987 -1229.975998
5179      gdb_5180               c1c([nH]cn1)OC=O       7.81162    1.206570    1.079780   2.8525   57.89 -0.2377 -0.0179  0.2198  1000.5416  0.085025 -414.705457 -414.698786 -414.697842 -414.737051  23.440 -1267.817301 -1274.296331 -1280.814895 -1186.755688
5180      gdb_5181                  c1c(ocn1)OC=O       7.97847    1.225470    1.106480   1.7897   54.00 -0.2596 -0.0284  0.2312   972.1573  0.072410 -434.573876 -434.567407 -434.566463 -434.605587  22.089 -1197.519978 -1203.237212 -1209.162780 -1123.269348
5181      gdb_5182               c1cnc([nH]1)OC=O       8.05652    1.252770    1.088010   4.1565   58.08 -0.2300 -0.0153  0.2147   988.9973  0.084993 -414.713710 -414.706937 -414.705993 -414.745694  23.621 -1272.996133 -1279.411157 -1285.929721 -1192.179249
5182      gdb_5183                  c1coc(n1)OC=O       8.26878    1.274610    1.108410   3.5116   54.18 -0.2518 -0.0310  0.2208   961.9458  0.072440 -434.580143 -434.573624 -434.572680 -434.611947  22.209 -1201.452577 -1207.138436 -1213.064003 -1127.260305
5183      gdb_5184               c1c(nc[nH]1)NC=N       5.86768    1.476300    1.179530   0.8967   67.07 -0.1912  0.0266  0.2178   951.3085  0.110724 -374.944808 -374.937976 -374.937032 -374.975964  25.593 -1393.470331 -1401.625438 -1409.329993 -1298.658741
5184      gdb_5185                    c1cocc1NC=N       5.75014    1.449590    1.157730   3.3107   66.52 -0.1988  0.0163  0.2151   965.6104  0.109305 -378.745180 -378.738302 -378.737357 -378.776430  25.742 -1429.077074 -1437.203943 -1444.907871 -1334.684660
5185      gdb_5186                  c1c(nco1)NC=N       5.94199    1.490350    1.191500   1.7626   62.35 -0.2107  0.0033  0.2140   928.6223  0.098141 -394.812716 -394.806114 -394.805169 -394.843746  24.255 -1322.852350 -1330.263232 -1337.374164 -1234.699259
5186      gdb_5187                  N=COC1=CNC=C1       7.45180    1.196520    1.058090   4.9613   66.83 -0.2130  0.0228  0.2359  1055.7819  0.108644 -378.744367 -378.737269 -378.736325 -378.776342  25.960 -1428.566909 -1436.555726 -1444.260282 -1334.629439
5187      gdb_5188                  N=COC1=CNC=N1       8.05017    1.239970    1.074470   4.9598   63.68 -0.2150  0.0157  0.2307  1019.4118  0.097523 -394.810379 -394.803457 -394.802513 -394.842780  24.513 -1321.385862 -1328.595940 -1335.707500 -1234.093085
5188      gdb_5189                  N=COC1=COC=C1       7.68041    1.199660    1.056690   2.5689   62.66 -0.2304  0.0021  0.2325  1037.8077  0.096196 -398.609762 -398.602988 -398.602044 -398.641435  24.414 -1356.371999 -1363.675576 -1370.787135 -1268.982585
5189      gdb_5190                  N=COC1=COC=N1       8.28246    1.235840    1.075380   2.6810   59.45 -0.2357 -0.0124  0.2233  1002.1546  0.084929 -414.676084 -414.669399 -414.668455 -414.708249  23.164 -1249.385479 -1255.855725 -1262.374288 -1168.682174
5190      gdb_5191                 c1c[nH]cc1CC=O       5.79812    1.174810    1.066750   3.7926   68.67 -0.2115 -0.0109  0.2007  1074.1275  0.119557 -362.707475 -362.700008 -362.699063 -362.740998  26.694 -1554.021018 -1562.667465 -1570.964389 -1454.677559
5191      gdb_5192               c1c(nc[nH]1)CC=O       6.08773    1.176260    1.090150   4.9465   64.20 -0.2243 -0.0134  0.2109  1047.3785  0.108232 -378.769235 -378.762027 -378.761083 -378.802114  25.352 -1444.171803 -1452.091594 -1459.796150 -1350.801601
5192      gdb_5193                    c1cocc1CC=O       6.05089    1.138340    1.055280   2.4894   63.96 -0.2296 -0.0233  0.2063  1071.6651  0.106934 -382.573508 -382.566287 -382.565343 -382.606586  25.328 -1482.226459 -1490.138720 -1497.843275 -1389.341322
5193      gdb_5194                  c1c(nco1)CC=O       6.36093    1.162240    1.077440   2.6706   59.80 -0.2427 -0.0258  0.2170  1037.8001  0.095672 -398.636582 -398.629600 -398.628656 -398.669203  24.050 -1373.201790 -1380.374845 -1387.486405 -1286.407255
5194      gdb_5195                 c1c[nH]cc1NC=O       5.74316    1.445150    1.154610   3.0214   66.47 -0.1958  0.0191  0.2149   962.5131  0.109626 -378.781246 -378.774330 -378.773386 -378.812574  25.902 -1451.708814 -1459.811837 -1467.516393 -1357.365345
5195      gdb_5196               c1c(nc[nH]1)NC=O       5.93238    1.486730    1.188800   2.5392   62.23 -0.2084  0.0107  0.2192   925.2434  0.098458 -394.846966 -394.840358 -394.839414 -394.878032  24.302 -1344.344534 -1351.751650 -1358.863209 -1256.214032
5196      gdb_5197                    c1cocc1NC=O       5.81648    1.460710    1.167510   3.9072   61.79 -0.2150  0.0005  0.2155   939.1887  0.097057 -398.647092 -398.640449 -398.639505 -398.678263  24.439 -1379.796910 -1387.182691 -1394.294250 -1292.092487
5197      gdb_5198                  c1c(nco1)NC=O       6.01175    1.500940    1.201070   2.1054   57.62 -0.2291 -0.0112  0.2179   902.9332  0.085822 -414.713562 -414.707165 -414.706221 -414.744531  23.010 -1272.903262 -1279.554229 -1286.072793 -1191.449456
5198      gdb_5199                 c1c[nH]cc1OC=O       7.47808    1.182720    1.060180   5.5795   61.40 -0.2224  0.0046  0.2270  1033.5764  0.096396 -398.647816 -398.640869 -398.639925 -398.679885  24.892 -1380.251226 -1387.446244 -1394.557804 -1293.110306
5199      gdb_5200               c1c(nc[nH]1)OC=O       8.01427    1.233330    1.080280   6.4910   58.10 -0.2314  0.0035  0.2349   994.3483  0.085218 -414.712185 -414.705512 -414.704568 -414.743792  23.487 -1272.039182 -1278.516957 -1285.035521 -1190.985727
5200      gdb_5201                    c1cocc1OC=O       7.65736    1.187290    1.060090   3.2382   57.51 -0.2434 -0.0083  0.2351  1015.4465  0.083865 -418.512390 -418.505766 -418.504822 -418.543990  23.417 -1307.541131 -1314.050282 -1320.568845 -1226.843473
5201      gdb_5202                  c1c(nco1)OC=O       8.28013    1.228340    1.077590   3.7903   54.09 -0.2526 -0.0202  0.2323   978.7762  0.072552 -434.577111 -434.570621 -434.569677 -434.608798  22.196 -1199.549969 -1205.254026 -1211.179594 -1125.284279
5202      gdb_5203                  c1ccn(c1)CC=O       6.33619    1.171750    1.084160   1.2003   68.46 -0.2151 -0.0393  0.1758  1063.6671  0.118967 -362.698593 -362.691162 -362.690217 -362.732147  26.343 -1548.447483 -1557.116520 -1565.413444 -1449.123476
5203      gdb_5204                  c1cn(cn1)CC=O       6.70400    1.174030    1.080000   1.4830   63.79 -0.2354 -0.0489  0.1865  1041.9944  0.107872 -378.756861 -378.749690 -378.748745 -378.789737  24.912 -1436.407007 -1444.350015 -1452.053943 -1343.034922
5204      gdb_5205                 CC#Cc1ccc[nH]1       8.54009    1.002150    0.901950   1.8027   83.88 -0.1908  0.0092  0.2000  1258.1149  0.119888 -325.548693 -325.540835 -325.539891 -325.583067  27.834 -1591.059737 -1599.461455 -1607.759007 -1492.506311
5205      gdb_5206                    CC#Cc1ccco1       8.77427    1.017430    0.916930   0.6215   80.08 -0.2057 -0.0113  0.1944  1229.2443  0.107193 -345.414833 -345.407236 -345.406292 -345.448811  26.457 -1519.332321 -1527.009266 -1534.713822 -1427.267965
5206      gdb_5207                 CC#Cc1cnc[nH]1       9.03360    0.998730    0.904390   3.7862   78.61 -0.2083 -0.0028  0.2055  1235.0018  0.108607 -341.607063 -341.599433 -341.598489 -341.640949  26.431 -1479.083266 -1486.738876 -1494.443431 -1386.600990
5207      gdb_5208                    CC#Cc1cnco1       9.28887    1.013790    0.919290   2.4298   74.94 -0.2243 -0.0248  0.1995  1206.4975  0.095930 -361.474696 -361.467289 -361.466345 -361.508578  25.140 -1408.292721 -1415.199712 -1422.311272 -1322.545499
5208      gdb_5209                 CC#Cc1[nH]ccn1       8.85876    1.025870    0.924710   3.6418   78.95 -0.2091 -0.0057  0.2034  1218.7797  0.108444 -341.605306 -341.597692 -341.596748 -341.639199  26.481 -1477.980733 -1485.646383 -1493.350938 -1385.502849
5209      gdb_5210                    CC#Cc1ncco1       9.09290    1.041940    0.940320   1.5331   75.02 -0.2273 -0.0281  0.1992  1190.0765  0.095766 -361.472352 -361.464961 -361.464017 -361.505971  25.207 -1406.821840 -1413.738871 -1420.850431 -1320.909583
5210      gdb_5211                 CC#Cc1cc[nH]c1       8.61028    0.980210    0.884880   2.0201   81.09 -0.1948  0.0244  0.2192  1275.1273  0.119852 -325.546399 -325.538515 -325.537571 -325.580889  27.981 -1589.620232 -1598.005634 -1606.303186 -1491.139597
5211      gdb_5212                 CC#Cc1c[nH]cn1       8.93818    1.002980    0.906890   3.4247   76.88 -0.2059  0.0135  0.2195  1235.8657  0.108410 -341.604162 -341.596527 -341.595582 -341.638008  26.587 -1477.262863 -1484.915335 -1492.619263 -1384.755486
5212      gdb_5213                    CC#Cc1ccoc1       8.87961    0.977630    0.885540   0.8142   76.07 -0.2137  0.0006  0.2142  1256.7560  0.107290 -345.412567 -345.404944 -345.404000 -345.446802  26.551 -1517.910386 -1525.571015 -1533.275571 -1426.007300
5213      gdb_5214                    CC#Cc1cocn1       9.22048    0.999500    0.906860   1.4911   71.96 -0.2258 -0.0118  0.2139  1218.5021  0.095849 -361.471902 -361.464487 -361.463543 -361.505713  25.266 -1406.539461 -1413.441432 -1420.552992 -1320.747685
5214      gdb_5215                  c1cc(oc1)N=CN       7.86692    1.201000    1.042440   2.5893   75.78 -0.1829 -0.0069  0.1759  1069.2094  0.108525 -378.758804 -378.751664 -378.750720 -378.790302  26.529 -1437.626257 -1445.588718 -1453.293274 -1343.389465
5215      gdb_5216                  c1c(ocn1)N=CN       8.31172    1.195100    1.045220   4.8992   70.76 -0.1996 -0.0180  0.1816  1046.9521  0.097228 -394.819238 -394.812243 -394.811298 -394.850668  25.282 -1326.944964 -1334.109234 -1341.220166 -1239.042876
5216      gdb_5217                  c1coc(n1)N=CN       8.25636    1.216090    1.060030   2.9297   69.23 -0.2003 -0.0142  0.1861  1039.2127  0.096969 -394.823206 -394.815873 -394.814929 -394.855573  25.439 -1329.434920 -1336.387092 -1343.498652 -1242.120808
5217      gdb_5218                 CCN=c1[nH]cco1       5.69695    1.295910    1.147300   3.0644   69.45 -0.1873  0.0307  0.2180  1057.0498  0.130654 -379.939319 -379.931266 -379.930322 -379.973015  28.652 -1550.558424 -1559.725075 -1568.615623 -1444.329935
5218      gdb_5219                    CCN=c1occo1       6.90522    1.191180    1.050020   3.0891   65.51 -0.2160  0.0158  0.2318  1108.7582  0.118466 -399.809959 -399.802381 -399.801437 -399.843710  26.867 -1481.654798 -1490.230964 -1498.528515 -1382.198387
5219      gdb_5220                  CCCc1ccc[nH]1       6.30420    1.037420    0.952100   1.8671   78.86 -0.1933  0.0489  0.2422  1270.3901  0.166931 -327.973997 -327.965737 -327.964793 -328.007476  30.514 -1857.256585 -1868.960255 -1879.629791 -1731.399615
5220      gdb_5221                     CCCc1ccco1       6.44529    1.067190    0.974140   0.4520   74.95 -0.2117  0.0237  0.2354  1233.0000  0.154526 -347.844401 -347.836471 -347.835527 -347.877396  29.037 -1788.204867 -1799.227063 -1809.303602 -1668.781747
5221      gdb_5222                  CCCc1cnc[nH]1       6.61558    1.034570    0.952770   3.8224   74.33 -0.2138  0.0348  0.2486  1247.4466  0.155828 -344.033406 -344.025421 -344.024477 -344.066490  29.021 -1745.932096 -1756.919151 -1766.995691 -1626.204634
5222      gdb_5223                     CCCc1cnco1       6.74985    1.061990    0.975550   2.1643   70.51 -0.2349  0.0071  0.2420  1211.0731  0.143326 -363.905122 -363.897382 -363.896438 -363.938002  27.697 -1677.703670 -1687.955912 -1697.439455 -1564.585760
5223      gdb_5224                  CCCc1[nH]ccn1       6.42124    1.061890    0.984000   3.3909   74.46 -0.2134  0.0366  0.2500  1228.1524  0.155633 -344.035813 -344.027740 -344.026796 -344.069704  29.152 -1747.442510 -1758.374344 -1768.450884 -1628.221448
5224      gdb_5225                     CCCc1ncco1       6.61231    1.091540    0.999850   1.4153   70.46 -0.2355  0.0088  0.2443  1194.2203  0.143201 -363.906862 -363.899089 -363.898145 -363.939958  27.799 -1678.795535 -1689.027070 -1698.510613 -1565.813168
5225      gdb_5226                  CCNc1ccc[nH]1       6.61146    1.084990    0.992430   1.4988   75.59 -0.1850  0.0539  0.2389  1212.3991  0.155680 -344.013649 -344.005538 -344.004594 -344.046950  29.927 -1733.534401 -1744.442390 -1754.518929 -1613.943108
5226      gdb_5227                     CCNc1ccco1       6.98484    1.132820    1.001160   1.5185   72.84 -0.1784  0.0403  0.2187  1175.7651  0.142994 -363.886055 -363.878117 -363.877173 -363.919358  28.884 -1665.738956 -1675.866951 -1685.350495 -1552.886482
5227      gdb_5228                     CCNc1cnco1       7.32601    1.124780    1.003840   3.1605   68.56 -0.1975  0.0214  0.2189  1154.2529  0.131822 -379.946224 -379.938511 -379.937566 -379.979304  27.478 -1554.891373 -1564.271378 -1573.161298 -1448.276339
5228      gdb_5229                     CCNc1ncco1       7.31149    1.143590    1.006480   1.8374   68.06 -0.1988  0.0328  0.2317  1152.3653  0.131794 -379.955412 -379.947694 -379.946749 -379.988214  27.724 -1560.656926 -1570.033793 -1578.923713 -1453.867444
5229      gdb_5230                  CCOc1ccc[nH]1       7.09838    1.142630    0.996510   1.4371   71.52 -0.1787  0.0635  0.2422  1171.3900  0.142953 -363.893269 -363.885314 -363.884370 -363.925972  29.253 -1670.265806 -1680.383133 -1689.866677 -1557.036827
5230      gdb_5231                     CCOc1ccco1       7.18431    1.193590    1.036830   1.1222   68.24 -0.1916  0.0382  0.2298  1123.5305  0.130269 -383.762691 -383.754888 -383.753944 -383.796659  27.806 -1600.597874 -1609.922030 -1618.812578 -1494.900258
5231      gdb_5232                  CCOc1cnc[nH]1       7.37226    1.144740    1.003370   3.4119   67.27 -0.1983  0.0462  0.2445  1145.5952  0.131826 -379.951460 -379.943779 -379.942835 -379.984002  27.698 -1558.177011 -1567.577095 -1576.467643 -1451.224377
5232      gdb_5233                     CCOc1cnco1       7.43693    1.170050    1.046170   2.9230   63.96 -0.2219  0.0119  0.2338  1105.2479  0.119096 -399.821575 -399.814019 -399.813075 -399.854881  26.324 -1488.943943 -1497.533913 -1505.831465 -1389.208290
5233      gdb_5234                  CCOc1[nH]ccn1       7.33111    1.183870    1.032410   2.2496   67.24 -0.1992  0.0529  0.2520  1125.8902  0.131814 -379.961042 -379.953334 -379.952390 -379.993683  27.808 -1564.189802 -1573.572944 -1582.463491 -1457.299291
5234      gdb_5235                     CCOc1ncco1       7.49020    1.203720    1.050680   0.4631   63.39 -0.2204  0.0255  0.2458  1097.8060  0.119519 -399.831195 -399.823807 -399.822863 -399.863600  26.234 -1494.980579 -1503.675971 -1511.973523 -1394.679541
5235      gdb_5236                     CNCc1ncco1       6.89513    1.145860    1.028380   2.0173   67.22 -0.2276  0.0039  0.2315  1140.7267  0.132041 -379.938469 -379.930857 -379.929913 -379.971262  26.923 -1550.025041 -1559.468424 -1568.358972 -1443.229912
5236      gdb_5237                  COCc1ccc[nH]1       6.74338    1.140650    1.005400   1.9351   72.53 -0.1973  0.0423  0.2396  1164.9365  0.143297 -363.886498 -363.878591 -363.877647 -363.919459  28.522 -1666.016942 -1676.164390 -1685.647934 -1552.949861
5237      gdb_5238                     COCc1ccco1       6.72033    1.127410    1.030130   1.1076   68.94 -0.2221  0.0117  0.2338  1147.7399  0.130582 -383.753154 -383.745448 -383.744504 -383.786134  27.201 -1594.613321 -1603.998345 -1612.888893 -1488.295726
5238      gdb_5239                  COCc1cnc[nH]1       7.20014    1.114740    0.979700   4.6697   67.66 -0.2155  0.0327  0.2482  1162.7383  0.131659 -379.941270 -379.933380 -379.932436 -379.975351  27.314 -1551.782694 -1561.051629 -1569.942177 -1445.795796
5239      gdb_5240                     COCc1cnco1       7.41835    1.128370    0.991630   2.9272   63.57 -0.2366  0.0056  0.2422  1137.1744  0.119125 -399.812752 -399.805102 -399.804158 -399.846130  26.027 -1483.407431 -1491.938416 -1500.235967 -1383.716958
5240      gdb_5241                  COCc1[nH]ccn1       7.02613    1.180770    1.026820   3.2083   67.41 -0.2139  0.0380  0.2519  1123.4214  0.131915 -379.948142 -379.940371 -379.939427 -379.981400  27.245 -1556.094936 -1565.438545 -1574.329092 -1449.591598
5241      gdb_5242                     COCc1ncco1       6.96550    1.164750    1.056370   1.3340   64.22 -0.2438 -0.0027  0.2411  1106.7688  0.119269 -399.813716 -399.806192 -399.805248 -399.846594  25.979 -1484.012349 -1492.622400 -1500.919952 -1384.008123
5242      gdb_5243                c1cc([nH]c1)CCO       6.46540    1.037840    0.958060   2.1097   71.22 -0.1969  0.0461  0.2431  1203.2317  0.143552 -363.894426 -363.886404 -363.885459 -363.927615  29.210 -1670.991834 -1681.067118 -1690.550034 -1558.067824
5243      gdb_5244                   c1cc(oc1)CCO       6.66146    1.068200    0.976490   1.2833   67.33 -0.2155  0.0204  0.2359  1168.0363  0.131044 -383.764511 -383.756765 -383.755821 -383.797441  27.787 -1601.739940 -1611.099865 -1619.990412 -1495.390970
5244      gdb_5245                c1c([nH]cn1)CCO       6.79280    1.035170    0.958940   3.7292   66.79 -0.2176  0.0318  0.2494  1180.1804  0.132347 -379.953631 -379.945841 -379.944897 -379.986652  27.752 -1559.539333 -1568.871019 -1577.761566 -1452.887275
5245      gdb_5246                   c1c(ocn1)CCO       6.99272    1.062640    0.977430   2.1594   62.98 -0.2389  0.0037  0.2426  1146.3894  0.119819 -399.824989 -399.817435 -399.816491 -399.857785  26.451 -1491.086258 -1499.677484 -1507.975036 -1391.030576
5246      gdb_5247                c1cnc([nH]1)CCO       6.56802    1.060470    0.983020   2.3247   66.96 -0.2177  0.0313  0.2490  1165.3907  0.132451 -379.956679 -379.948927 -379.947983 -379.989978  27.782 -1561.451980 -1570.807512 -1579.698059 -1454.974370
5247      gdb_5248                   c1coc(n1)CCO       7.31248    1.088490    0.958690   0.5629   62.66 -0.2386  0.0072  0.2458  1149.0164  0.119495 -399.826979 -399.819326 -399.818382 -399.860594  26.626 -1492.335001 -1500.864104 -1509.161655 -1392.793249
5248      gdb_5249                  CCCc1cc[nH]c1       6.34993    1.012600    0.932300   1.7983   78.26 -0.1986  0.0515  0.2502  1288.2265  0.166915 -327.972005 -327.963744 -327.962800 -328.005394  30.605 -1856.006587 -1867.709630 -1878.379166 -1730.093141
5249      gdb_5250                  CCCc1c[nH]cn1       6.56941    1.047710    0.960700   3.3263   74.31 -0.2158  0.0366  0.2524  1241.6544  0.155720 -344.034388 -344.026416 -344.025471 -344.067392  29.157 -1746.548310 -1757.543522 -1767.619434 -1626.770647
5250      gdb_5251                     CCCc1ccoc1       6.52975    1.010720    0.931050   0.8359   73.82 -0.2180  0.0241  0.2421  1270.0968  0.154544 -347.840014 -347.832062 -347.831118 -347.873096  29.069 -1785.451985 -1796.460376 -1806.536915 -1666.083458
5251      gdb_5252                     CCCc1cocn1       6.73402    1.044430    0.960490   1.1964   69.87 -0.2386  0.0071  0.2456  1224.0002  0.143294 -363.903602 -363.895877 -363.894933 -363.936431  27.766 -1676.749856 -1687.011511 -1696.495054 -1563.599943
5252      gdb_5253                  CCNc1cc[nH]c1       6.94960    1.079410    0.947510   1.3819   75.52 -0.1700  0.0577  0.2277  1231.2414  0.155397 -344.012149 -344.003974 -344.003030 -344.044892  30.543 -1732.593137 -1743.460965 -1753.537505 -1612.651694
5253      gdb_5254                  CCNc1c[nH]cn1       7.18780    1.102450    0.971370   2.7502   71.65 -0.1782  0.0420  0.2202  1193.3056  0.144284 -360.078273 -360.070380 -360.069436 -360.110869  29.019 -1625.482371 -1635.637977 -1645.121520 -1511.826058
5254      gdb_5255                     CCNc1ccoc1       7.11309    1.078540    0.949470   1.7774   71.19 -0.1891  0.0318  0.2208  1212.4474  0.143138 -363.881051 -363.873243 -363.872298 -363.913566  28.873 -1662.598901 -1672.808472 -1682.291388 -1549.251950
5255      gdb_5256                     CCNc1cocn1       7.37598    1.099310    0.971150   1.7048   67.29 -0.1976  0.0143  0.2119  1176.5301  0.131864 -379.948023 -379.940386 -379.939442 -379.980505  27.601 -1556.020262 -1565.447957 -1574.338505 -1449.029978
5256      gdb_5257                  CCOc1cc[nH]c1       7.08343    1.128070    0.985130   2.3019   71.38 -0.1876  0.0527  0.2402  1179.0804  0.142940 -363.889603 -363.881674 -363.880730 -363.922139  29.319 -1667.965358 -1678.099001 -1687.582544 -1554.631585
5257      gdb_5258                  CCOc1c[nH]cn1       7.37937    1.164830    1.018810   2.4520   67.83 -0.1935  0.0340  0.2275  1134.5621  0.131737 -379.955625 -379.947916 -379.946972 -379.988379  27.798 -1560.790586 -1570.173100 -1579.063648 -1453.970983
5258      gdb_5259                     CCOc1ccoc1       7.24019    1.128090    0.988130   1.1044   67.10 -0.2076  0.0261  0.2337  1159.7660  0.130695 -383.757531 -383.749977 -383.749033 -383.789834  27.603 -1597.359928 -1606.840333 -1615.730881 -1490.617509
5259      gdb_5260                     CCOc1cocn1       7.57298    1.159430    1.018270   0.2756   63.63 -0.2146  0.0046  0.2191  1118.0613  0.119255 -399.823255 -399.815775 -399.814830 -399.856007  26.384 -1489.998158 -1498.635819 -1506.932743 -1389.914865
5260      gdb_5261                  COCc1cc[nH]c1       6.92110    1.106410    0.965490   0.8289   71.41 -0.1986  0.0535  0.2521  1192.5662  0.142946 -363.883475 -363.875363 -363.874419 -363.917620  28.824 -1664.119983 -1674.138791 -1683.622335 -1551.795872
5261      gdb_5262                  COCc1c[nH]cn1       7.15847    1.129750    0.987870   2.3765   67.24 -0.2162  0.0373  0.2534  1155.4195  0.131692 -379.945427 -379.937601 -379.936657 -379.978669  27.420 -1554.391249 -1563.700345 -1572.590892 -1447.877871
5262      gdb_5263                     COCc1ccoc1       7.06868    1.106600    0.968460   1.7531   67.10 -0.2184  0.0251  0.2436  1173.3466  0.130541 -383.750924 -383.743148 -383.742204 -383.784081  27.326 -1593.213976 -1602.555075 -1611.445622 -1487.007450
5263      gdb_5264                     COCc1cocn1       7.32150    1.127370    0.989090   1.0283   62.94 -0.2392  0.0070  0.2463  1138.1036  0.119225 -399.813942 -399.806370 -399.805426 -399.846849  26.059 -1484.154166 -1492.734097 -1501.031648 -1384.168137
5264      gdb_5265                  c1c[nH]cc1CCO       6.53185    1.014920    0.936740   2.5457   70.67 -0.2017  0.0484  0.2501  1219.7543  0.143562 -363.892741 -363.884709 -363.883765 -363.925918  29.297 -1669.934481 -1680.003490 -1689.487034 -1557.002941
5265      gdb_5266                c1c(nc[nH]1)CCO       6.68968    1.044600    0.962430   3.7095   66.70 -0.2197  0.0315  0.2512  1177.5270  0.132451 -379.955648 -379.947929 -379.946985 -379.988494  27.834 -1560.805018 -1570.181258 -1579.071805 -1454.043147
5266      gdb_5267                     c1cocc1CCO       6.72929    1.012430    0.934910   1.4303   66.34 -0.2212  0.0207  0.2419  1202.2561  0.131123 -383.760391 -383.752646 -383.751702 -383.793350  27.787 -1599.154603 -1608.515155 -1617.405703 -1492.823831
5267      gdb_5268                   c1c(nco1)CCO       6.87436    1.040500    0.960820   1.2868   62.39 -0.2413  0.0018  0.2431  1160.9667  0.119963 -399.824249 -399.816763 -399.815819 -399.856941  26.475 -1490.621902 -1499.255798 -1507.553349 -1390.500958
5268      gdb_5269                     CCCn1cccc1       6.24866    1.078210    0.997450   2.1575   78.10 -0.1991  0.0476  0.2467  1228.8836  0.166881 -327.967470 -327.959323 -327.958379 -328.000865  29.966 -1853.160834 -1864.935413 -1875.604948 -1727.251153
5269      gdb_5270                     CCCn1ccnc1       6.58514    1.074110    0.995070   4.1204   73.50 -0.2194  0.0341  0.2535  1208.7157  0.155792 -344.027131 -344.019219 -344.018275 -344.060359  28.518 -1741.994477 -1753.027340 -1763.103880 -1622.357376
5270      gdb_5271                   c1ccn(c1)CCO       6.43780    1.083280    1.002930   1.9919   70.52 -0.2021  0.0444  0.2465  1162.0691  0.143449 -363.886813 -363.878886 -363.877942 -363.919929  28.704 -1666.214608 -1676.349505 -1685.833049 -1553.244790
5271      gdb_5272                   c1cn(cn1)CCO       6.77574    1.079670    1.002200   3.7699   66.02 -0.2225  0.0307  0.2532  1141.0000  0.132256 -379.946277 -379.938550 -379.937606 -379.979293  27.302 -1554.924631 -1564.295851 -1573.186398 -1448.269437
5272      gdb_5273               CC(=O)c1ccc[nH]1       4.83891    1.596450    1.209420   1.9588   71.89 -0.2235 -0.0359  0.1876   955.0463  0.120054 -362.733999 -362.726638 -362.725694 -362.766112  26.806 -1570.665067 -1579.378030 -1587.675581 -1470.436820
5273      gdb_5274                  CC(=O)c1ccco1       4.85879    1.631990    1.230910   3.1333   67.58 -0.2407 -0.0498  0.1909   928.6493  0.107109 -382.595043 -382.587860 -382.586916 -382.626942  25.769 -1495.739865 -1503.675971 -1511.380527 -1402.114895
5274      gdb_5275               CC(=O)c1cnc[nH]1       4.98191    1.593750    1.216590   0.2815   66.43 -0.2452 -0.0482  0.1970   932.7586  0.108685 -378.790436 -378.783244 -378.782300 -378.822493  25.500 -1457.475621 -1465.405452 -1473.110008 -1363.589607
5275      gdb_5276                  CC(=O)c1cnco1       5.01203    1.625830    1.236970   2.8695   62.38 -0.2610 -0.0631  0.1978   907.7086  0.095718 -398.652504 -398.645484 -398.644540 -398.684332  24.542 -1383.192988 -1390.342198 -1397.453758 -1295.900839
5276      gdb_5277               CC(=O)c1[nH]ccn1       4.91198    1.658380    1.249280   2.1726   67.32 -0.2400 -0.0497  0.1903   917.6051  0.108528 -378.791480 -378.784294 -378.783350 -378.823574  25.585 -1458.130741 -1466.064337 -1473.768892 -1364.267944
5277      gdb_5278                  CC(=O)c1ncco1       4.98690    1.676540    1.264450   2.6247   62.83 -0.2605 -0.0660  0.1945   898.2780  0.095573 -398.650504 -398.643459 -398.642515 -398.682446  24.619 -1381.937970 -1389.071493 -1396.183052 -1294.717357
5278      gdb_5279                c1cc(oc1)C(=N)N       5.03334    1.645490    1.241240   3.0068   67.47 -0.2216 -0.0255  0.1961   914.2183  0.109256 -378.759692 -378.752728 -378.751784 -378.791345  26.308 -1438.183485 -1446.256388 -1453.960943 -1344.043957
5279      gdb_5280                c1c(ocn1)C(=N)N       5.16448    1.656190    1.255070   3.9111   63.33 -0.2341 -0.0326  0.2015   890.8772  0.097747 -394.817698 -394.810904 -394.809960 -394.848945  25.153 -1325.978600 -1333.269000 -1340.380559 -1237.961678
5280      gdb_5281                c1coc(n1)C(=N)N       5.10220    1.717210    1.287040   1.8432   63.48 -0.2382 -0.0343  0.2039   878.1404  0.097803 -394.818392 -394.811673 -394.810729 -394.849460  25.044 -1326.414091 -1333.751554 -1340.863114 -1238.284845
5281      gdb_5282             c1cc([nH]c1)C(=O)N       5.03355    1.589460    1.224510   4.4118   67.41 -0.2203 -0.0170  0.2033   924.9129  0.110032 -378.794101 -378.787223 -378.786279 -378.825238  26.182 -1459.775442 -1467.902311 -1475.606866 -1365.312119
5282      gdb_5283                c1cc(oc1)C(=O)N       5.11938    1.646020    1.245550   3.4754   62.77 -0.2366 -0.0286  0.2080   895.9511  0.096525 -398.665547 -398.658316 -398.657372 -398.697743  25.680 -1391.377588 -1398.394394 -1405.505953 -1304.316362
5283      gdb_5284             c1c([nH]cn1)C(=O)N       5.19858    1.584390    1.231420   5.3351   62.35 -0.2400 -0.0282  0.2118   903.2819  0.098597 -394.850650 -394.843931 -394.842986 -394.881789  24.899 -1346.656277 -1353.993740 -1361.104672 -1258.571583
5284      gdb_5285                c1c(ocn1)C(=O)N       5.28473    1.640090    1.251650   3.9271   58.02 -0.2596 -0.0424  0.2172   875.0307  0.085248 -414.723191 -414.716218 -414.715274 -414.754885  24.407 -1278.945546 -1285.235068 -1291.753632 -1197.946684
5285      gdb_5286             c1cnc([nH]1)C(=O)N       5.13657    1.684460    1.268480   1.2751   62.34 -0.2357 -0.0230  0.2127   881.1885  0.098439 -394.864247 -394.857368 -394.856424 -394.895459  25.224 -1355.188517 -1362.425578 -1369.537137 -1267.149631
5286      gdb_5287                c1coc(n1)C(=O)N       5.22852    1.700900    1.283400   2.9105   58.10 -0.2592 -0.0439  0.2153   862.7432  0.085378 -414.722584 -414.715771 -414.714827 -414.754008  24.290 -1278.564648 -1284.954572 -1291.473135 -1197.396359
5287      gdb_5288               CC(=O)c1cc[nH]c1       4.83351    1.543840    1.178670   5.1452   69.62 -0.2246 -0.0209  0.2037   971.3418  0.119905 -362.726609 -362.719213 -362.718269 -362.758588  27.150 -1566.027776 -1574.718775 -1583.016327 -1465.715442
5288      gdb_5289               CC(=O)c1c[nH]cn1       4.92277    1.604010    1.218820   4.6217   65.41 -0.2360 -0.0287  0.2072   932.5311  0.108476 -378.787294 -378.780120 -378.779176 -378.819149  25.771 -1455.503988 -1463.445114 -1471.149670 -1361.491217
5289      gdb_5290                  CC(=O)c1ccoc1       4.91172    1.541140    1.181690   2.4981   64.69 -0.2435 -0.0404  0.2031   954.1791  0.107207 -382.591230 -382.584027 -382.583083 -382.623209  25.840 -1493.347173 -1501.270729 -1508.975285 -1399.772404
5290      gdb_5291                  CC(=O)c1cocn1       5.00640    1.596790    1.219690   2.3470   60.55 -0.2522 -0.0488  0.2034   917.1143  0.095721 -398.652265 -398.645264 -398.644320 -398.684060  24.613 -1383.043014 -1390.204146 -1397.315706 -1295.730156
5291      gdb_5292                c1c(nco1)C(=N)N       5.14325    1.633150    1.240840   1.8054   61.61 -0.2286 -0.0173  0.2113   897.3018  0.097902 -394.820560 -394.813821 -394.812877 -394.851659  25.104 -1327.774531 -1335.099444 -1342.211003 -1239.664737
5292      gdb_5293               c1c[nH]cc1C(=O)N       5.07869    1.546790    1.194610   5.2453   65.36 -0.2210 -0.0004  0.2206   939.0039  0.109831 -378.794343 -378.787331 -378.786386 -378.825747  26.576 -1459.927299 -1467.970082 -1475.674010 -1365.631521
5293      gdb_5294             c1c(nc[nH]1)C(=O)N       5.16926    1.626430    1.237170   4.2402   61.13 -0.2369 -0.0012  0.2357   896.2905  0.098289 -394.860525 -394.853547 -394.852603 -394.891941  25.442 -1352.852928 -1360.027866 -1367.139426 -1264.942055
5294      gdb_5295                  c1cocc1C(=O)N       5.16785    1.543230    1.198130   3.0276   60.58 -0.2399 -0.0209  0.2190   921.7988  0.097114 -398.659452 -398.652618 -398.651674 -398.690883  25.297 -1387.552921 -1394.818848 -1401.930407 -1300.011650
5295      gdb_5296                c1c(nco1)C(=O)N       5.25966    1.619430    1.238200   2.7114   56.61 -0.2529 -0.0254  0.2274   880.8911  0.085618 -414.725688 -414.718937 -414.717992 -414.756946  24.212 -1280.512436 -1286.941265 -1293.459201 -1199.239980
5296      gdb_5297                  CC(=O)n1cccc1       4.82139    1.681200    1.256300   2.4727   69.44 -0.2232 -0.0310  0.1923   924.7204  0.119911 -362.730084 -362.722988 -362.722044 -362.761523  26.480 -1568.208369 -1577.087622 -1585.385173 -1467.557181
5297      gdb_5298                  CC(=O)n1ccnc1       4.95035    1.683340    1.266100   1.9881   64.33 -0.2439 -0.0463  0.1976   901.8621  0.108485 -378.786426 -378.779468 -378.778524 -378.817872  25.229 -1454.959310 -1463.035978 -1470.740534 -1360.689888
5298      gdb_5299                c1ccn(c1)C(=O)N       5.06421    1.688320    1.275760   3.1167   65.31 -0.2205 -0.0104  0.2100   892.5699  0.109605 -378.794537 -378.787736 -378.786792 -378.825627  25.952 -1460.049036 -1468.224223 -1475.928778 -1365.556220
5299      gdb_5300                c1cn(cn1)C(=O)N       5.21758    1.687810    1.285220   3.0418   60.33 -0.2402 -0.0247  0.2155   870.2733  0.098142 -394.851246 -394.844563 -394.843618 -394.882385  24.752 -1347.030272 -1354.390325 -1361.501257 -1258.945579
5300      gdb_5301                CC(C)c1ccc[nH]1       4.25655    1.469250    1.209260   1.8453   77.98 -0.1937  0.0489  0.2426  1050.0784  0.166630 -327.973794 -327.965596 -327.964652 -328.006682  31.092 -1857.129201 -1868.871777 -1879.541312 -1730.901373
5301      gdb_5302                   CC(C)c1ccco1       4.30456    1.400740    1.372920   0.4422   74.22 -0.2121  0.0243  0.2365  1006.7038  0.154104 -347.844925 -347.836957 -347.836013 -347.877504  29.701 -1788.533682 -1799.532032 -1809.608572 -1668.849518
5302      gdb_5303                CC(C)c1cnc[nH]1       4.35772    1.487540    1.209940   3.7673   73.43 -0.2144  0.0348  0.2491  1025.3952  0.155468 -344.033316 -344.025359 -344.024415 -344.065932  29.628 -1745.875620 -1756.880245 -1766.956785 -1625.854484
5303      gdb_5304                   CC(C)c1cnco1       4.42948    1.395180    1.380460   2.1004   69.81 -0.2352  0.0077  0.2429   985.0918  0.142912 -363.905630 -363.897853 -363.896909 -363.938086  28.361 -1678.022444 -1688.251469 -1697.735012 -1564.638471
5304      gdb_5305                CC(C)c1[nH]ccn1       4.32967    1.393810    1.369360   3.3226   73.63 -0.2140  0.0375  0.2515  1006.5624  0.155191 -344.036044 -344.027950 -344.027006 -344.069566  29.827 -1747.587465 -1758.506121 -1768.582661 -1628.134851
5305      gdb_5306                   CC(C)c1ncco1       4.37113    1.579490    1.270290   1.2727   69.67 -0.2359  0.0089  0.2447   981.9546  0.142711 -363.907633 -363.899821 -363.898877 -363.940497  28.479 -1679.279345 -1689.486406 -1698.969950 -1566.151395
5306      gdb_5307                 CC(O)C1=CC=CN1       4.41354    1.539600    1.189050   0.7508   70.90 -0.2006  0.0380  0.2386  1001.3511  0.143467 -363.901528 -363.893756 -363.892812 -363.933737  29.544 -1675.448402 -1685.680564 -1695.164108 -1561.909434
5307      gdb_5308                 CC(O)C1=CC=CO1       4.48905    1.415500    1.372940   1.4923   66.82 -0.2224  0.0129  0.2353   961.6343  0.130589 -383.768433 -383.760721 -383.759777 -383.800821  28.457 -1604.201031 -1613.582290 -1622.472838 -1497.511950
5308      gdb_5309                 CC(O)C1=CN=CN1       4.52991    1.538110    1.198040   2.4292   66.28 -0.2218  0.0251  0.2468   977.7573  0.132226 -379.960349 -379.952773 -379.951829 -379.992484  28.139 -1563.754938 -1573.220911 -1582.111459 -1456.546908
5309      gdb_5310                 CC(O)C1=CN=CO1       4.62674    1.408180    1.377620   1.8274   62.48 -0.2455 -0.0031  0.2424   941.1805  0.119345 -399.828219 -399.820703 -399.819759 -399.860484  27.124 -1493.113112 -1501.728183 -1510.025735 -1392.724223
5310      gdb_5311                 CC(O)C1=NC=CN1       4.52071    1.582310    1.252290   4.1303   66.45 -0.2269  0.0244  0.2514   956.8037  0.131898 -379.963234 -379.955616 -379.954672 -379.995676  28.240 -1565.565302 -1575.004919 -1583.895467 -1458.549917
5311      gdb_5312                 CC(O)C1=NC=CO1       4.56855    1.615740    1.275360   2.6073   62.53 -0.2476 -0.0032  0.2444   931.2273  0.119081 -399.832118 -399.824544 -399.823599 -399.864612  27.220 -1495.559770 -1504.138445 -1512.435369 -1395.314580
5312      gdb_5313                CN(C)c1ccc[nH]1       4.53951    1.534770    1.260420   1.7418   75.53 -0.1757  0.0543  0.2300   999.6836  0.154991 -344.005118 -343.997022 -343.996078 -344.037720  30.278 -1728.181121 -1739.098523 -1749.175062 -1608.151200
5313      gdb_5314                   CN(C)c1ccco1       4.57762    1.638780    1.248160   1.2822   72.61 -0.1770  0.0382  0.2152   972.6128  0.142581 -363.878750 -363.870863 -363.869919 -363.911050  29.024 -1661.155002 -1671.315001 -1680.798544 -1547.673137
5314      gdb_5315                   CN(C)c1cnco1       4.70144    1.638670    1.256170   3.0273   68.30 -0.1940  0.0207  0.2147   949.8519  0.131337 -379.939075 -379.931369 -379.930424 -379.971298  27.692 -1550.405312 -1559.789709 -1568.679629 -1443.252502
5315      gdb_5316                   CN(C)c1ncco1       4.65096    1.707340    1.274230   1.8192   68.34 -0.1930  0.0327  0.2257   939.9648  0.131296 -379.947201 -379.939322 -379.938378 -379.979686  27.883 -1555.504450 -1564.780288 -1573.670835 -1448.516048
5316      gdb_5317                CC(C)c1cc[nH]c1       4.26348    1.441890    1.186780   1.7379   77.47 -0.1992  0.0515  0.2507  1061.0868  0.166638 -327.971751 -327.963568 -327.962624 -328.004584  31.163 -1855.847200 -1867.599188 -1878.268724 -1729.584859
5317      gdb_5318                CC(C)c1c[nH]cn1       4.33230    1.512800    1.214680   3.2610   73.47 -0.2165  0.0366  0.2532  1021.5740  0.155329 -344.034746 -344.026805 -344.025861 -344.067254  29.776 -1746.772958 -1757.787623 -1767.864163 -1626.684051
5318      gdb_5319                   CC(C)c1ccoc1       4.31996    1.453440    1.183960   0.8601   73.02 -0.2185  0.0244  0.2429  1042.5946  0.154232 -347.839941 -347.832055 -347.831111 -347.872444  29.645 -1785.406177 -1796.455983 -1806.532523 -1665.674322
5319      gdb_5320                   CC(C)c1cocn1       4.39183    1.511500    1.217000   1.1935   69.03 -0.2391  0.0074  0.2465  1004.4381  0.142876 -363.904058 -363.896356 -363.895412 -363.936357  28.396 -1677.036000 -1687.312088 -1696.795631 -1563.553508
5320      gdb_5321                 CC(O)C1=CNC=C1       4.42107    1.496500    1.163210   2.5887   70.27 -0.2046  0.0443  0.2489  1014.9989  0.143287 -363.897813 -363.889967 -363.889022 -363.930156  29.816 -1673.117207 -1683.302933 -1692.785849 -1559.662324
5321      gdb_5322                 CC(O)C1=CNC=N1       4.54867    1.444010    1.319460   4.7112   66.26 -0.2275  0.0242  0.2517   962.5211  0.132056 -379.961449 -379.953825 -379.952880 -379.993903  28.296 -1564.445198 -1573.881051 -1582.770971 -1457.437343
5322      gdb_5323                 CC(O)C1=COC=C1       4.48979    1.490590    1.170330   1.5424   65.84 -0.2236  0.0178  0.2415   996.9563  0.130772 -383.764862 -383.757279 -383.756334 -383.797051  28.355 -1601.960196 -1611.422404 -1620.312324 -1495.146242
5323      gdb_5324                 CC(O)C1=COC=N1       4.62022    1.414690    1.339440   1.9596   61.94 -0.2500 -0.0039  0.2460   946.9814  0.119516 -399.829091 -399.821672 -399.820728 -399.861284  27.019 -1493.660300 -1502.336240 -1510.633791 -1393.226230
5324      gdb_5325                CN(C)c1cc[nH]c1       4.53829    1.555460    1.197550   1.4141   75.43 -0.1681  0.0554  0.2235  1012.9599  0.154907 -344.002867 -343.994683 -343.993738 -344.035572  30.586 -1726.768599 -1737.630779 -1747.706691 -1606.803310
5325      gdb_5326                CN(C)c1c[nH]cn1       4.62292    1.621210    1.233160   2.8167   71.87 -0.1742  0.0403  0.2145   975.0639  0.143699 -360.069657 -360.061719 -360.060775 -360.101874  29.194 -1620.075753 -1630.203121 -1639.686665 -1506.181615
5326      gdb_5327                   CN(C)c1ccoc1       4.60642    1.554720    1.200240   1.4980   71.08 -0.1863  0.0295  0.2158   995.4528  0.142671 -363.871619 -363.863789 -363.862844 -363.903952  28.930 -1656.680236 -1666.876002 -1676.358918 -1543.219079
5327      gdb_5328                   CN(C)c1cocn1       4.69299    1.616270    1.234820   1.4041   67.48 -0.1927  0.0126  0.2053   958.8418  0.131321 -379.939265 -379.931572 -379.930627 -379.971373  27.753 -1550.524538 -1559.917093 -1568.807013 -1443.299565
5328      gdb_5329                   CC(C)n1cccc1       4.29101    1.400500    1.372380   2.1702   77.42 -0.1983  0.0512  0.2495  1016.9163  0.166335 -327.969332 -327.961211 -327.960267 -328.002253  30.662 -1854.329256 -1866.120150 -1876.789685 -1728.122135
5329      gdb_5330                   CC(C)n1ccnc1       4.38451    1.406000    1.387870   4.1238   72.69 -0.2176  0.0368  0.2544   992.4120  0.155169 -344.028616 -344.020655 -344.019711 -344.062091  29.246 -1742.926328 -1753.928443 -1764.004983 -1623.444222
5330      gdb_5331                 Cc1cc2n(c1)CC2       6.24685    1.535740    1.262060   1.8590   77.62 -0.1915  0.0589  0.2505   974.4328  0.143688 -326.734522 -326.727073 -326.726129 -326.767593  27.227 -1707.326487 -1717.761962 -1727.245505 -1594.584455
5331      gdb_5332                 Cc1cn2c(n1)CC2       6.39103    1.593220    1.307130   3.3798   72.94 -0.2068  0.0468  0.2536   935.3847  0.132359 -342.795786 -342.788605 -342.787660 -342.827983  26.027 -1597.166027 -1606.880494 -1615.770414 -1490.252926
5332      gdb_5333                 c1c(cn2c1CC2)N       6.25090    1.572410    1.287980   1.8907   74.03 -0.1711  0.0490  0.2200   930.7310  0.133141 -342.777931 -342.770931 -342.769987 -342.808912  26.964 -1585.961854 -1595.789900 -1604.680448 -1478.285702
5333      gdb_5334                 c1c(nc2n1CC2)N       6.39258    1.637790    1.337480   2.8831   69.46 -0.1799  0.0361  0.2160   890.9275  0.121846 -358.843125 -358.836377 -358.835433 -358.873894  25.724 -1478.267504 -1487.364502 -1495.662054 -1376.835695
5334      gdb_5335                 c1c(cn2c1CC2)O       6.32551    1.573990    1.287730   2.0333   69.31 -0.1819  0.0466  0.2284   908.1939  0.120514 -362.655964 -362.649093 -362.648149 -362.686964  26.052 -1521.697402 -1530.717844 -1539.015396 -1420.770737
5335      gdb_5336                 c1c(nc2n1CC2)O       6.48913    1.640710    1.338400   3.0015   64.77 -0.1938  0.0327  0.2266   868.4927  0.109580 -378.723993 -378.717537 -378.716593 -378.754647  24.437 -1415.782041 -1424.173719 -1431.878274 -1321.015632
5336      gdb_5337                    C#Cc1ccccc1       5.70532    1.533750    1.208800   0.6398   81.20 -0.2321 -0.0290  0.2030   942.2448  0.109052 -308.307402 -308.300904 -308.299960 -308.337862  25.463 -1588.594254 -1596.961459 -1604.666015 -1494.578346
5337      gdb_5338                    C#Cc1ccncc1       6.05867    1.529140    1.220980   1.9174   76.14 -0.2582 -0.0515  0.2067   916.7660  0.097511 -324.353627 -324.347280 -324.346336 -324.384035  24.274 -1468.996686 -1476.569465 -1483.681025 -1381.325522
5338      gdb_5339                    C#Cc1cccnc1       5.87752    1.557920    1.231500   1.9198   76.70 -0.2448 -0.0432  0.2017   912.7194  0.097476 -324.354100 -324.347739 -324.346795 -324.384510  24.343 -1469.293498 -1476.857492 -1483.969051 -1381.623588
5339      gdb_5340                    C#Cc1cnccn1       6.05524    1.609110    1.271280   0.0375   73.11 -0.2552 -0.0642  0.1910   877.5911  0.085425 -340.395789 -340.389547 -340.388602 -340.426168  23.373 -1346.849550 -1353.599036 -1360.116972 -1265.537561
5340      gdb_5341                    C#Cc1cncnc1       6.08871    1.577900    1.253140   1.9572   71.83 -0.2558 -0.0556  0.2002   884.5438  0.085725 -340.403477 -340.397205 -340.396261 -340.433880  23.381 -1351.673839 -1358.404500 -1364.923064 -1270.376910
5341      gdb_5342                    C#Cc1ccccn1       5.88567    1.585500    1.249030   2.2261   76.94 -0.2443 -0.0432  0.2011   905.8986  0.097350 -324.352265 -324.345922 -324.344978 -324.382658  24.334 -1468.142019 -1475.717308 -1482.828867 -1380.461442
5342      gdb_5343                    C#Cc1ncccn1       6.08962    1.639160    1.291520   1.9999   72.22 -0.2550 -0.0544  0.2006   870.0486  0.085474 -340.399791 -340.393554 -340.392610 -340.430154  23.359 -1349.360841 -1356.113465 -1362.632028 -1268.038812
5343      gdb_5344                    C#Cc1cnccn1       6.05518    1.609130    1.271290   0.0381   73.11 -0.2552 -0.0642  0.1910   877.5856  0.085425 -340.395788 -340.389546 -340.388602 -340.426167  23.373 -1346.848922 -1353.598409 -1360.116972 -1265.536933
5344      gdb_5345                    C#Cc1ccncn1       6.24810    1.583380    1.263250   2.3272   71.58 -0.2597 -0.0652  0.1945   880.1414  0.085689 -340.401650 -340.395413 -340.394468 -340.432031  23.273 -1350.527380 -1357.280004 -1363.797940 -1269.216646
5345      gdb_5346                    C#Cc1ncncn1       6.46088    1.639230    1.307500   0.6692   66.65 -0.2764 -0.0779  0.1986   844.2441  0.073895 -356.452020 -356.445871 -356.444927 -356.482395  22.307 -1233.530837 -1239.449502 -1245.375069 -1158.593712
5346      gdb_5347                  c1ccc(cc1)C#N       5.67925    1.549140    1.217140   4.5511   74.09 -0.2674 -0.0519  0.2156   914.1929  0.099000 -324.413217 -324.407127 -324.406183 -324.443468  23.188 -1506.389948 -1514.123996 -1521.235556 -1418.620264
5347      gdb_5348                    c1cnccc1C#N       6.02860    1.543640    1.228960   2.0541   69.26 -0.2788 -0.0756  0.2032   889.3700  0.087260 -340.456824 -340.450851 -340.449907 -340.487041  22.146 -1385.149561 -1392.067848 -1398.586412 -1303.735916
5348      gdb_5349                  c1cc(cnc1)C#N       5.85236    1.572700    1.239590   3.8666   69.67 -0.2792 -0.0668  0.2123   885.3539  0.087293 -340.458164 -340.452186 -340.451241 -340.488381  22.163 -1385.990423 -1392.905573 -1399.423509 -1304.576778
5349      gdb_5350                  c1cnc(cn1)C#N       6.03706    1.622840    1.279020   4.0331   65.94 -0.2787 -0.0885  0.1901   851.4152  0.075094 -356.497715 -356.491833 -356.490889 -356.527901  21.312 -1262.204861 -1268.291070 -1274.216638 -1187.149137
5350      gdb_5351                  c1c(cncn1)C#N       6.06237    1.592320    1.261090   1.9964   64.92 -0.2791 -0.0806  0.1986   857.7698  0.075450 -356.505631 -356.499726 -356.498782 -356.535847  21.266 -1267.172222 -1273.243999 -1279.169566 -1192.135323
5351      gdb_5352                  c1ccnc(c1)C#N       5.86576    1.600070    1.257140   5.6205   69.76 -0.2808 -0.0669  0.2139   878.9770  0.087129 -340.456348 -340.450383 -340.449439 -340.486542  22.197 -1384.850867 -1391.774174 -1398.292737 -1303.422789
5352      gdb_5353                  c1cnc(nc1)C#N       6.07584    1.653130    1.299550   6.1189   65.05 -0.2812 -0.0795  0.2016   844.1499  0.075174 -356.501918 -356.496052 -356.495108 -356.532068  21.294 -1264.842281 -1270.938531 -1276.864098 -1189.763967
5353      gdb_5354                  c1cnc(cn1)C#N       6.03722    1.622880    1.279050   4.0324   65.94 -0.2786 -0.0885  0.1901   851.3965  0.075095 -356.497714 -356.491832 -356.490887 -356.527900  21.313 -1262.204233 -1268.290443 -1274.215383 -1187.148509
5354      gdb_5355                    c1cncnc1C#N       6.22539    1.596930    1.270910   3.4130   64.61 -0.2822 -0.0904  0.1918   853.9420  0.075293 -356.502851 -356.496966 -356.496022 -356.533042  21.261 -1265.427747 -1271.512074 -1277.437642 -1190.375160
5355      gdb_5356                  c1ncnc(n1)C#N       6.44601    1.651910    1.314930   3.5279   59.70 -0.3040 -0.1045  0.1995   819.1745  0.063413 -372.550957 -372.545154 -372.544210 -372.581123  20.368 -1147.010523 -1152.257126 -1157.589698 -1078.319623
5356      gdb_5357                  c1ccc(cc1)C=O       5.25600    1.565960    1.206500   3.2146   73.64 -0.2541 -0.0620  0.1921   932.1798  0.109620 -345.487298 -345.480999 -345.480055 -345.517825  23.879 -1564.804761 -1573.296212 -1581.000768 -1470.574872
5357      gdb_5358                    c1cnccc1C=O       5.54545    1.560440    1.217770   1.6094   68.36 -0.2654 -0.0831  0.1823   907.3817  0.097846 -361.531106 -361.524893 -361.523949 -361.561669  22.879 -1443.690504 -1451.346741 -1458.458300 -1355.860579
5358      gdb_5359                  c1cc(cnc1)C=O       5.36914    1.597010    1.230890   3.7729   68.88 -0.2560 -0.0741  0.1819   902.3443  0.097876 -361.532018 -361.525797 -361.524853 -361.562566  22.907 -1444.262792 -1451.914009 -1459.025568 -1356.423454
5359      gdb_5360                  c1cnc(cn1)C=O       5.65032    1.620690    1.259440   2.7979   65.01 -0.2559 -0.0904  0.1655   873.3946  0.085654 -377.569821 -377.563655 -377.562710 -377.600466  22.098 -1319.380343 -1326.176893 -1332.694829 -1237.979248
5360      gdb_5361                  c1c(cncn1)C=O       5.58090    1.611370    1.250350   1.6010   63.77 -0.2690 -0.0872  0.1818   874.8874  0.086076 -377.580268 -377.574108 -377.573164 -377.610836  22.017 -1325.935930 -1332.736245 -1339.254808 -1244.486516
5361      gdb_5362                  c1ccnc(c1)C=O       5.38640    1.620500    1.245730   3.5652   68.89 -0.2556 -0.0727  0.1829   895.9881  0.097906 -361.534362 -361.528189 -361.527244 -361.564830  22.894 -1445.733673 -1453.415010 -1460.525942 -1357.844135
5362      gdb_5363                  c1cnc(nc1)C=O       5.60997    1.659110    1.280430   4.6347   63.96 -0.2600 -0.0828  0.1772   865.3630  0.085784 -377.577014 -377.570853 -377.569909 -377.607664  22.088 -1323.894015 -1330.693703 -1337.212266 -1242.496058
5363      gdb_5364                  c1cnc(cn1)C=O       5.65047    1.620690    1.259450   2.7982   65.01 -0.2559 -0.0904  0.1655   873.3862  0.085655 -377.569820 -377.563653 -377.562709 -377.600464  22.098 -1319.379716 -1326.175638 -1332.694202 -1237.977993
5364      gdb_5365                    c1cncnc1C=O       5.68896    1.616530    1.258830   1.0809   63.31 -0.2650 -0.0941  0.1709   870.9974  0.086073 -377.581341 -377.575230 -377.574285 -377.611854  21.978 -1326.609247 -1333.440310 -1339.958246 -1245.125321
5365      gdb_5366                  c1ncnc(n1)C=O       5.91492    1.658640    1.295390   2.3623   58.27 -0.2742 -0.1052  0.1690   840.1700  0.074031 -393.627037 -393.620922 -393.619978 -393.657763  21.180 -1206.679727 -1212.619099 -1218.544667 -1131.706834
5366      gdb_5367                  CN=C1C=CNC=N1       5.21971    1.601410    1.234750   5.4188   75.53 -0.1994 -0.0160  0.1835   948.2274  0.120988 -358.874614 -358.867325 -358.866380 -358.906536  26.534 -1498.027135 -1506.784651 -1515.081575 -1397.318843
5367      gdb_5368                    CN=c1ccocc1       5.21261    1.542520    1.199230   2.3222   74.22 -0.2135 -0.0243  0.1891   965.8414  0.120221 -362.682031 -362.674995 -362.674051 -362.713455  26.055 -1538.054679 -1546.971582 -1555.269134 -1437.394078
5368      gdb_5369                    CN=c1ccocn1       5.36553    1.597020    1.240090   2.4750   70.47 -0.2281 -0.0277  0.2004   929.6873  0.108490 -378.743227 -378.736290 -378.735346 -378.774697  25.103 -1427.851549 -1435.941395 -1443.645950 -1333.597187
5369      gdb_5370                  CN=C1N=CNC=N1       5.32811    1.658890    1.274940   6.1921   70.70 -0.2195 -0.0347  0.1848   911.9296  0.109027 -374.926722 -374.919523 -374.918579 -374.959006  25.523 -1382.121203 -1390.046014 -1397.750570 -1288.017443
5370      gdb_5371                    CN=c1ncocn1       5.48666    1.653250    1.280430   3.3437   65.77 -0.2488 -0.0442  0.2045   893.8139  0.096568 -394.797835 -394.790996 -394.790052 -394.829466  24.161 -1313.514389 -1320.776551 -1327.888110 -1225.738430
5371      gdb_5372                 CN=c1ccnc[nH]1       5.24426    1.612540    1.242980   2.4987   73.65 -0.2109 -0.0358  0.1750   938.5412  0.121400 -358.879945 -358.872970 -358.872026 -358.911123  25.922 -1501.372386 -1510.326939 -1518.624491 -1400.197227
5372      gdb_5373                  CN=C1NC=NC=N1       5.49586    1.631440    1.267840   2.3294   69.31 -0.2247 -0.0567  0.1679   913.7717  0.109981 -374.938744 -374.931784 -374.930840 -374.970319  24.824 -1389.665116 -1397.739902 -1405.444457 -1295.116453
5373      gdb_5374                  CN=C1OC=CC=C1       5.04134    1.663280    1.260430   2.7414   74.89 -0.2065 -0.0432  0.1633   935.0832  0.119738 -362.691122 -362.683953 -362.683009 -362.722807  26.286 -1543.759364 -1552.592808 -1560.890359 -1443.262542
5374      gdb_5375                  CN=C1OC=CC=N1       5.12787    1.727350    1.302550   4.2826   70.32 -0.2270 -0.0642  0.1628   898.1593  0.107638 -378.739088 -378.731973 -378.731029 -378.771029  25.436 -1425.254289 -1433.232439 -1440.936994 -1331.295484
5375      gdb_5376                  CN=C1OC=CN=C1       5.21604    1.673140    1.276830   2.3612   70.52 -0.2257 -0.0650  0.1607   909.6631  0.107868 -378.734197 -378.727107 -378.726163 -378.766048  25.306 -1422.185143 -1430.178980 -1437.883535 -1328.169862
5376      gdb_5377                    CN=c1ccnco1       5.27957    1.660680    1.273300   0.8092   69.63 -0.2304 -0.0542  0.1762   910.3923  0.108150 -378.749129 -378.742016 -378.741072 -378.781174  25.215 -1431.555107 -1439.534511 -1447.239067 -1337.661563
5377      gdb_5378                  CN=C1OC=NC=N1       5.37801    1.724640    1.316560   2.7971   64.78 -0.2531 -0.0753  0.1778   873.7428  0.096121 -394.800153 -394.793066 -394.792122 -394.832727  24.374 -1314.968955 -1322.075494 -1329.187054 -1227.784737
5378      gdb_5379                     CCc1ccccc1       4.55219    1.458470    1.210690   0.2938   81.44 -0.2365  0.0044  0.2410  1039.8799  0.156336 -310.746321 -310.738992 -310.738048 -310.778386  27.987 -1863.334637 -1874.734593 -1884.811133 -1743.583957
5379      gdb_5380                     CCc1ccncc1       4.77239    1.456170    1.224080   2.6002   76.77 -0.2485 -0.0180  0.2304  1013.2520  0.144882 -326.794822 -326.787630 -326.786686 -326.826837  26.836 -1745.165280 -1755.762024 -1765.245568 -1631.760598
5380      gdb_5381                     CCc1cccnc1       4.67634    1.478870    1.231250   2.3221   77.02 -0.2475 -0.0196  0.2279  1010.3308  0.144755 -326.794175 -326.786948 -326.786004 -326.826411  26.900 -1744.759282 -1755.334063 -1764.817607 -1631.493280
5381      gdb_5382                     CCc1cnccn1       4.85184    1.537670    1.267240   0.6077   73.36 -0.2433 -0.0467  0.1966   971.3664  0.132840 -342.841304 -342.834210 -342.833266 -342.873311  26.001 -1625.728982 -1635.498042 -1644.388590 -1518.696654
5382      gdb_5383                     CCc1cncnc1       4.80529    1.497920    1.253760   2.7312   72.23 -0.2474 -0.0374  0.2099   981.1941  0.133126 -342.844588 -342.837477 -342.836533 -342.876565  25.927 -1627.789721 -1637.548114 -1646.438661 -1520.738569
5383      gdb_5384                     CCc1ccccn1       4.71238    1.522270    1.249000   1.6998   77.36 -0.2474 -0.0198  0.2276   998.7002  0.144706 -326.796896 -326.789698 -326.788754 -326.828956  26.952 -1746.466734 -1757.059713 -1766.543257 -1633.090290
5384      gdb_5385                     CCc1ncccn1       4.77631    1.575000    1.308000   1.5542   72.71 -0.2443 -0.0357  0.2086   956.9461  0.132965 -342.848779 -342.841672 -342.840727 -342.880899  25.991 -1630.419612 -1640.180514 -1649.070434 -1523.458193
5385      gdb_5386                     CCc1cnccn1       4.85184    1.537670    1.267240   0.6077   73.36 -0.2433 -0.0467  0.1966   971.3665  0.132840 -342.841304 -342.834210 -342.833266 -342.873311  26.001 -1625.728982 -1635.498042 -1644.388590 -1518.696654
5386      gdb_5387                     CCc1ccncn1       4.93687    1.523410    1.263440   2.3519   72.39 -0.2480 -0.0360  0.2119   971.9973  0.133086 -342.848368 -342.841265 -342.840321 -342.880421  25.938 -1630.161705 -1639.925118 -1648.815666 -1523.158243
5387      gdb_5388                     CCc1ncncn1       5.00277    1.577110    1.325490   0.8764   67.56 -0.2661 -0.0474  0.2187   930.0967  0.121407 -358.902931 -358.895903 -358.894959 -358.935059  24.994 -1515.796308 -1524.717603 -1533.015155 -1415.217283
5388      gdb_5389                     CNc1ccccc1       4.99350    1.517680    1.175860   1.7721   80.24 -0.1905  0.0108  0.2013  1013.9904  0.144989 -326.790318 -326.783071 -326.782127 -326.821626  27.973 -1742.338979 -1752.901211 -1762.384754 -1628.490649
5389      gdb_5390                     CNc1cccnc1       5.08715    1.550940    1.200560   3.4201   76.15 -0.2027 -0.0115  0.1912   982.0214  0.133448 -342.837460 -342.830341 -342.829397 -342.868732  26.868 -1623.316837 -1633.070210 -1641.960757 -1515.823291
5390      gdb_5391                     CNc1cnccn1       5.22569    1.603640    1.237900   2.4235   72.88 -0.2120 -0.0327  0.1793   945.5625  0.121441 -358.892629 -358.885473 -358.884529 -358.924301  26.017 -1509.331710 -1518.172684 -1526.470236 -1408.466541
5391      gdb_5392                     CNc1cncnc1       5.28817    1.563400    1.218770   4.1711   71.61 -0.2162 -0.0299  0.1862   954.1461  0.121670 -358.888042 -358.880992 -358.880047 -358.919348  25.924 -1506.453326 -1515.360816 -1523.657740 -1405.358489
5392      gdb_5393                     CNc1ccccn1       5.13187    1.572010    1.214710   1.8443   76.52 -0.2002 -0.0078  0.1924   975.6387  0.133370 -342.848438 -342.841228 -342.840284 -342.879981  26.922 -1630.205631 -1639.901900 -1648.792448 -1522.882139
5393      gdb_5394                     CNc1ncccn1       5.28146    1.649810    1.267360   0.3690   72.06 -0.2139 -0.0240  0.1899   930.7274  0.121644 -358.907342 -358.900046 -358.899102 -358.939631  25.960 -1518.564250 -1527.317373 -1535.614924 -1418.086254
5394      gdb_5395                     CNc1cnccn1       5.22569    1.603650    1.237900   2.4235   72.88 -0.2120 -0.0327  0.1793   945.5625  0.121441 -358.892629 -358.885473 -358.884529 -358.924301  26.017 -1509.331710 -1518.172684 -1526.470236 -1408.466541
5395      gdb_5396                     CNc1ccncn1       5.41277    1.569700    1.226220   4.0116   71.30 -0.2246 -0.0160  0.2086   949.8811  0.121825 -358.904275 -358.897054 -358.896110 -358.936279  25.891 -1516.639680 -1525.439866 -1533.737418 -1415.982844
5396      gdb_5397                     CNc1ncncn1       5.54144    1.653730    1.283840   2.8746   66.54 -0.2421 -0.0330  0.2091   903.5976  0.110397 -374.965826 -374.958664 -374.957720 -374.998449  24.745 -1406.659315 -1414.607344 -1422.311899 -1312.768281
5397      gdb_5398                     COc1ccccc1       5.06018    1.568090    1.206300   1.2422   75.11 -0.2155  0.0034  0.2190   976.7483  0.132764 -346.664711 -346.657855 -346.656911 -346.695744  26.352 -1675.790395 -1685.709430 -1694.599977 -1568.507064
5398      gdb_5399                     COc1ccncc1       5.32125    1.566610    1.219700   3.1499   70.40 -0.2447 -0.0071  0.2376   950.1121  0.121382 -362.715048 -362.708343 -362.707399 -362.745988  25.165 -1558.773144 -1567.897752 -1576.195304 -1457.808829
5399      gdb_5400                     COc1cccnc1       5.15472    1.602530    1.232070   1.7944   70.92 -0.2302 -0.0197  0.2105   945.1819  0.121224 -362.711153 -362.704431 -362.703487 -362.742141  25.240 -1556.328997 -1565.442937 -1573.740489 -1455.394801
5400      gdb_5401                     COc1cnccn1       5.39096    1.665770    1.282820   1.6581   67.31 -0.2413 -0.0421  0.1992   902.5318  0.109364 -378.768081 -378.761409 -378.760465 -378.799085  24.305 -1443.447658 -1451.703793 -1459.408349 -1348.900877
5401      gdb_5402                     COc1cncnc1       5.35277    1.617240    1.251910   3.2164   66.33 -0.2463 -0.0389  0.2074   917.3140  0.109487 -378.760347 -378.753715 -378.752771 -378.791322  24.281 -1438.594503 -1446.875739 -1454.580295 -1344.029524
5402      gdb_5403                     COc1ccccn1       5.20355    1.652830    1.264340   0.6063   71.12 -0.2280 -0.0165  0.2114   929.0690  0.121284 -362.724946 -362.718174 -362.717230 -362.755961  25.247 -1564.984228 -1574.066793 -1582.364345 -1464.066976
5403      gdb_5404                     COc1ncccn1       5.34171    1.718680    1.311020   1.9838   66.49 -0.2495 -0.0371  0.2124   890.4108  0.109660 -378.777438 -378.770812 -378.769867 -378.808371  24.159 -1449.319259 -1457.604261 -1465.308189 -1354.727925
5404      gdb_5405                     COc1cnccn1       5.39096    1.665770    1.282820   1.6581   67.31 -0.2413 -0.0421  0.1992   902.5318  0.109364 -378.768081 -378.761409 -378.760465 -378.799085  24.305 -1443.447658 -1451.703793 -1459.408349 -1348.900877
5405      gdb_5406                     COc1ccncn1       5.45812    1.655140    1.280240   1.9388   66.16 -0.2554 -0.0266  0.2288   902.3564  0.109762 -378.778181 -378.771516 -378.770572 -378.809179  24.179 -1449.785498 -1458.046027 -1465.750582 -1355.234952
5406      gdb_5407                     COc1ncncn1       5.60867    1.721360    1.328140   1.8691   61.30 -0.2707 -0.0478  0.2228   864.1170  0.098223 -394.833638 -394.827108 -394.826164 -394.864566  23.094 -1335.981094 -1343.437156 -1350.548715 -1247.763996
5407      gdb_5408                   c1ccc(cc1)CO       4.93015    1.491070    1.161230   1.5825   74.11 -0.2346  0.0039  0.2384   997.6939  0.132660 -346.665202 -346.658040 -346.657095 -346.697234  26.809 -1676.098502 -1685.825519 -1694.715439 -1569.442052
5408      gdb_5409                     c1cnccc1CO       5.19886    1.493540    1.168680   3.7134   69.42 -0.2471 -0.0169  0.2301   971.4487  0.121025 -362.713773 -362.706668 -362.705724 -362.746342  25.738 -1557.973070 -1566.846675 -1575.144226 -1458.030967
5409      gdb_5410                   c1cc(cnc1)CO       5.09211    1.508090    1.182440   2.6651   69.68 -0.2477 -0.0173  0.2303   967.2572  0.121165 -362.712898 -362.705871 -362.704926 -362.744894  25.685 -1557.424000 -1566.346550 -1574.643474 -1457.122334
5410      gdb_5411                   c1cnc(cn1)CO       5.14630    1.585070    1.221040   1.8841   65.90 -0.2425 -0.0454  0.1971   927.8068  0.109097 -378.759993 -378.753047 -378.752103 -378.791808  24.897 -1438.372365 -1446.456563 -1454.161119 -1344.334494
5411      gdb_5412                   c1c(cncn1)CO       5.20543    1.539560    1.206980   3.7612   64.97 -0.2465 -0.0364  0.2101   936.2157  0.109437 -378.762541 -378.755592 -378.754648 -378.794613  24.741 -1439.971258 -1448.053574 -1455.758129 -1346.094656
5412      gdb_5413                   c1ccnc(c1)CO       5.06177    1.550770    1.195920   0.7740   69.81 -0.2472 -0.0184  0.2287   958.7300  0.121024 -362.716688 -362.709650 -362.708705 -362.748467  25.826 -1559.802259 -1568.717907 -1577.014831 -1459.364423
5413      gdb_5414                   c1cnc(nc1)CO       5.18958    1.633320    1.251930   3.8485   65.51 -0.2551 -0.0505  0.2046   909.4625  0.109483 -378.772082 -378.765391 -378.764447 -378.803380  24.492 -1445.958321 -1454.202534 -1461.907090 -1351.596028
5414      gdb_5415                   c1cnc(cn1)CO       5.14630    1.585070    1.221040   1.8841   65.90 -0.2425 -0.0454  0.1971   927.8068  0.109097 -378.759993 -378.753047 -378.752103 -378.791808  24.897 -1438.372365 -1446.456563 -1454.161119 -1344.334494
5415      gdb_5416                     c1cncnc1CO       5.32252    1.550850    1.209980   2.7840   64.93 -0.2488 -0.0350  0.2137   931.8143  0.109337 -378.768030 -378.761106 -378.760162 -378.799660  24.826 -1443.415655 -1451.513658 -1459.218214 -1349.261694
5416      gdb_5417                   c1ncnc(n1)CO       5.53177    1.594860    1.247520   1.9165   60.55 -0.2658 -0.0491  0.2167   898.5104  0.097330 -394.817185 -394.810310 -394.809366 -394.848992  23.938 -1325.656688 -1332.896259 -1340.007819 -1237.991171
5417      gdb_5418                  N=C1NC=CN1C=O       3.68325    2.034720    1.310670   5.1969   63.56 -0.2009 -0.0224  0.1785   853.0018  0.096856 -394.827770 -394.820749 -394.819805 -394.859102  25.600 -1332.298871 -1339.446826 -1346.558385 -1244.335287
5418      gdb_5419                  N=C1OC=CN1C=O       3.82655    2.012440    1.318840   3.0952   59.45 -0.2263 -0.0342  0.1921   835.5209  0.084808 -414.700755 -414.694285 -414.693341 -414.731575  23.693 -1264.866754 -1271.471913 -1277.990477 -1183.319449
5419      gdb_5420            c1cn(c(=O)[nH]1)C=O       3.73991    2.030450    1.315980   4.3402   58.13 -0.2242 -0.0327  0.1915   834.7848  0.085383 -414.737877 -414.731312 -414.730368 -414.768720  23.974 -1288.161143 -1294.706689 -1301.225253 -1206.628271
5420      gdb_5421                 c1coc(=O)n1C=O       4.10352    2.064930    1.373680   5.9388   54.08 -0.2471 -0.0415  0.2056   796.6854  0.072411 -434.597566 -434.591189 -434.590245 -434.628400  22.716 -1212.385666 -1218.160631 -1224.086199 -1137.584711
5421      gdb_5422               Cc1c(cc[nH]1)C=O       3.32598    1.867290    1.204870   5.6823   71.77 -0.2201 -0.0238  0.1963   950.8882  0.119495 -362.723781 -362.716119 -362.715175 -362.757118  27.309 -1564.253180 -1572.777262 -1581.074814 -1464.793004
5422      gdb_5423                  Cc1c(cco1)C=O       3.44762    1.853770    1.214660   3.2307   67.18 -0.2373 -0.0422  0.1951   931.2648  0.106934 -382.590938 -382.583649 -382.582704 -382.622781  26.026 -1493.163941 -1501.033531 -1508.737459 -1399.503830
5423      gdb_5424               Cc1c(nc[nH]1)C=O       3.39351    1.904080    1.229060   7.2298   67.61 -0.2369 -0.0325  0.2044   923.7848  0.108044 -378.777942 -378.770583 -378.769638 -378.810015  26.028 -1449.635524 -1457.460561 -1465.164489 -1355.759550
5424      gdb_5425                  Cc1c(nco1)C=O       3.52045    1.887140    1.238030   4.9414   63.11 -0.2530 -0.0509  0.2021   905.2027  0.095439 -398.647007 -398.639914 -398.638970 -398.678685  24.819 -1379.743571 -1386.846973 -1393.958533 -1292.357296
5425      gdb_5426               c1c[nH]c(c1C=O)N       3.44362    1.873350    1.216260   5.9250   68.78 -0.2008 -0.0169  0.1839   920.9895  0.108703 -378.770454 -378.763148 -378.762204 -378.801846  27.196 -1444.936736 -1452.795032 -1460.499587 -1350.633429
5426      gdb_5427                  c1coc(c1C=O)N       3.60163    1.855230    1.225620   4.3936   64.76 -0.2097 -0.0269  0.1828   901.6032  0.096061 -398.641719 -398.634682 -398.633738 -398.672913  26.036 -1376.425304 -1383.563846 -1390.675406 -1288.735314
5427      gdb_5428             c1[nH]c(c(n1)C=O)N       3.51619    1.910280    1.240560   7.6407   64.96 -0.2176 -0.0244  0.1932   893.9549  0.097148 -394.824507 -394.817438 -394.816494 -394.855749  25.888 -1330.251309 -1337.369144 -1344.480703 -1242.231249
5428      gdb_5429                c1nc(c(o1)N)C=O       3.67744    1.888950    1.249030   6.1718   61.03 -0.2277 -0.0342  0.1935   875.5928  0.084435 -414.697346 -414.690484 -414.689540 -414.728446  24.874 -1262.727576 -1269.086752 -1275.605315 -1181.355974
5429      gdb_5430               c1c[nH]c(c1C=O)O       3.51043    1.870530    1.220300   4.6838   64.19 -0.2118 -0.0223  0.1895   901.3306  0.096248 -398.648957 -398.641958 -398.641014 -398.680093  26.005 -1380.967214 -1388.129602 -1395.241161 -1293.240828
5430      gdb_5431               Cc1c(cc[nH]1)C#C       3.49872    1.897010    1.239580   2.8531   77.55 -0.1974  0.0193  0.2167   938.8610  0.118980 -325.543923 -325.536181 -325.535237 -325.575797  29.030 -1588.066519 -1596.541028 -1604.838580 -1487.944321
5431      gdb_5432               Cc1c(cc[nH]1)C#N       3.49111    1.924070    1.250110   6.2934   71.16 -0.2251 -0.0020  0.2231   911.5292  0.109129 -341.652648 -341.645372 -341.644428 -341.684327  26.517 -1507.688264 -1515.566012 -1523.270567 -1413.821075
5432      gdb_5433                  Cc1c(cco1)C#C       3.58231    1.893710    1.248460   0.3606   72.99 -0.2141 -0.0024  0.2117   920.4071  0.106380 -345.412127 -345.404675 -345.403731 -345.443784  27.605 -1517.634282 -1525.402215 -1533.106771 -1424.113478
5433      gdb_5434                  Cc1c(cco1)C#N       3.57511    1.920620    1.259210   3.9776   66.90 -0.2429 -0.0250  0.2178   893.1616  0.096352 -361.518557 -361.511523 -361.510579 -361.550035  25.258 -1435.815893 -1442.956946 -1450.068505 -1348.560139
5434      gdb_5435               Cc1c(nc[nH]1)C#C       3.51044    1.957680    1.266740   4.3564   73.24 -0.2098  0.0088  0.2186   909.8694  0.107623 -341.601345 -341.593875 -341.592931 -341.632986  27.581 -1475.495170 -1483.251181 -1490.955736 -1381.604136
5435      gdb_5436               Cc1c(nc[nH]1)C#N       3.50554    1.985540    1.277700   7.4378   66.91 -0.2424 -0.0139  0.2285   883.0334  0.097625 -357.708037 -357.701001 -357.700057 -357.739484  25.198 -1393.841189 -1400.980358 -1408.091918 -1306.205792
5436      gdb_5437                  Cc1c(nco1)C#C       3.59480    1.949520    1.274060   2.2349   68.82 -0.2282 -0.0143  0.2139   892.8313  0.095057 -361.471178 -361.463960 -361.463016 -361.502653  26.246 -1406.085144 -1413.110735 -1420.222294 -1318.827508
5437      gdb_5438                  Cc1c(nco1)C#N       3.58854    1.976890    1.284890   4.9890   62.77 -0.2626 -0.0381  0.2245   866.2604  0.084885 -377.575424 -377.568604 -377.567659 -377.606718  24.014 -1322.896276 -1329.282435 -1335.800371 -1241.902434
5438      gdb_5439                 C#Cc1cc[nH]c1N       3.65894    1.904370    1.256430   2.7750   74.06 -0.1822  0.0276  0.2098   908.0248  0.108182 -341.590220 -341.582684 -341.581740 -341.621581  28.818 -1468.514132 -1476.228728 -1483.933283 -1374.447395
5439      gdb_5440               c1c[nH]c(c1C#N)N       3.65392    1.931970    1.267230   6.0434   67.78 -0.2050  0.0085  0.2135   880.7442  0.098282 -357.699323 -357.692259 -357.691315 -357.730461  26.371 -1388.373075 -1395.494675 -1402.606234 -1300.543778
5440      gdb_5441                    C#Cc1ccoc1N       3.77157    1.900880    1.265630   1.5496   70.03 -0.1882  0.0163  0.2044   889.4459  0.095540 -361.461077 -361.453828 -361.452884 -361.492236  27.604 -1399.746676 -1406.752814 -1413.864373 -1312.290746
5441      gdb_5442                  c1coc(c1C#N)N       3.76536    1.926820    1.275930   4.3617   63.90 -0.2128 -0.0034  0.2094   862.5541  0.085548 -377.568864 -377.562065 -377.561121 -377.599795  25.267 -1318.779817 -1325.179154 -1331.697717 -1237.558190
5442      gdb_5443               C#Cc1c([nH]cn1)N       3.66540    1.965520    1.283340   4.4709   70.03 -0.1947  0.0181  0.2128   879.4269  0.096821 -357.647094 -357.639836 -357.638892 -357.678279  27.348 -1355.598908 -1362.598770 -1369.710330 -1267.799103
5443      gdb_5444             c1[nH]c(c(n1)C#N)N       3.66459    1.993660    1.294470   7.4156   63.83 -0.2209 -0.0020  0.2189   852.6540  0.086775 -373.754393 -373.747576 -373.746632 -373.785365  25.028 -1274.325824 -1280.713239 -1287.231802 -1192.769735
5444      gdb_5445                  C#Cc1c(ocn1)N       3.77617    1.957000    1.290790   3.3031   66.18 -0.2022  0.0046  0.2067   862.3223  0.084092 -377.519384 -377.512342 -377.511398 -377.550438  26.290 -1287.730672 -1293.977524 -1300.496087 -1206.586228
5445      gdb_5446                c1nc(c(o1)N)C#N       3.77342    1.983310    1.301320   5.7351   60.12 -0.2300 -0.0153  0.2147   835.9509  0.073974 -393.625264 -393.618652 -393.617708 -393.656084  24.064 -1205.567153 -1211.194654 -1217.120221 -1130.653246
5446      gdb_5447                 C#Cc1cc[nH]c1O       3.76974    1.909230    1.267360   1.7098   69.51 -0.1882  0.0287  0.2169   885.6400  0.095714 -361.469525 -361.462279 -361.461335 -361.500638  27.782 -1405.047872 -1412.055892 -1419.167452 -1317.563077
5447      gdb_5448               c1c[nH]c(c1C#N)O       3.74350    1.935080    1.275670   5.1043   63.22 -0.2148  0.0073  0.2221   860.2287  0.085915 -377.577465 -377.570723 -377.569779 -377.608340  25.185 -1324.177022 -1330.612127 -1337.130690 -1242.920254
5448      gdb_5449               C#Cc1c([nH]cn1)O       3.76234    1.969570    1.292790   3.3737   65.58 -0.2020  0.0182  0.2202   858.0459  0.084358 -377.525307 -377.518335 -377.517391 -377.556266  26.277 -1291.447407 -1297.738185 -1304.256749 -1210.243350
5449      gdb_5450                 Cc1cc[nH]c1C#C       3.39263    1.943740    1.245270   1.4455   79.26 -0.1967  0.0045  0.2012   936.8952  0.118926 -325.543168 -325.535376 -325.534432 -325.575214  29.036 -1587.592750 -1596.035884 -1604.333435 -1487.578483
5450      gdb_5451                 Cc1cc[nH]c1C#N       3.38562    1.970190    1.255120   4.2888   72.56 -0.2278 -0.0180  0.2098   910.3682  0.109026 -341.649244 -341.641917 -341.640973 -341.681062  26.566 -1505.552223 -1513.397968 -1521.102524 -1411.772258
5451      gdb_5452               Cc1c([nH]cn1)C#C       3.52699    1.939190    1.261000   2.7202   74.50 -0.2120 -0.0067  0.2053   912.4693  0.107583 -341.604050 -341.596514 -341.595570 -341.635904  27.639 -1477.192582 -1484.907177 -1492.611733 -1383.435207
5452      gdb_5453               Cc1c([nH]cn1)C#N       3.51765    1.964770    1.270560   3.2803   68.04 -0.2446 -0.0303  0.2143   886.3379  0.097551 -357.708562 -357.701460 -357.700515 -357.740221  25.267 -1394.170631 -1401.268385 -1408.379317 -1306.668266
5453      gdb_5454                    Cc1ccoc1C#C       3.40851    1.983240    1.263570   1.2414   75.18 -0.2117 -0.0153  0.1963   914.7240  0.106396 -345.409214 -345.401755 -345.400811 -345.440923  27.535 -1515.806348 -1523.569889 -1531.274445 -1422.318174
5454      gdb_5455                    Cc1ccoc1C#N       3.40411    2.009440    1.273540   4.8304   68.46 -0.2449 -0.0393  0.2056   888.7419  0.096369 -361.512785 -361.505754 -361.504810 -361.544284  25.194 -1432.193911 -1439.336846 -1446.448406 -1344.951335
5455      gdb_5456                  Cc1c(ocn1)C#C       3.54161    1.975030    1.277980   0.9606   70.55 -0.2286 -0.0280  0.2006   891.6342  0.095105 -361.471524 -361.464296 -361.463352 -361.503050  26.219 -1406.302262 -1413.321578 -1420.433137 -1319.076629
5456      gdb_5457                  Cc1c(ocn1)C#N       3.53553    2.000240    1.287680   2.9367   64.05 -0.2643 -0.0532  0.2111   866.0085  0.084929 -377.573281 -377.566454 -377.565510 -377.604619  23.979 -1321.551524 -1327.933291 -1334.451854 -1240.585293
5457      gdb_5458               C#Cc1c(cc[nH]1)N       3.54222    1.949020    1.259260   1.3853   76.40 -0.1777  0.0111  0.1888   906.8864  0.108090 -341.589486 -341.581897 -341.580953 -341.620859  29.050 -1468.053540 -1475.734878 -1483.439434 -1373.994334
5458      gdb_5459               c1c[nH]c(c1N)C#N       3.53493    1.974620    1.268600   4.3809   69.66 -0.2035 -0.0094  0.1941   880.7399  0.098233 -357.696467 -357.689385 -357.688441 -357.727581  26.569 -1386.580909 -1393.691214 -1400.802773 -1298.736552
5459      gdb_5460               C#Cc1c(nc[nH]1)N       3.68991    1.942660    1.274210   2.0785   71.95 -0.1861  0.0013  0.1874   883.4910  0.096879 -357.654283 -357.646997 -357.646053 -357.685456  27.604 -1360.110070 -1367.092362 -1374.203922 -1272.302735
5460      gdb_5461             c1[nH]c(c(n1)N)C#N       3.68526    1.966350    1.283460   3.2303   65.39 -0.2131 -0.0199  0.1932   857.4322  0.086940 -373.760220 -373.753419 -373.752475 -373.791141  25.190 -1277.982319 -1284.379774 -1290.898337 -1196.394227
5461      gdb_5462                  C#Cc1c(cco1)N       3.55780    1.987340    1.276970   2.2000   72.50 -0.1919 -0.0075  0.1844   885.2634  0.095701 -361.456180 -361.448981 -361.448037 -361.487304  27.397 -1396.673764 -1403.711278 -1410.822837 -1309.195872
5462      gdb_5463                  c1coc(c1N)C#N       3.55584    2.012700    1.286700   5.3778   65.72 -0.2205 -0.0290  0.1915   859.4229  0.085727 -377.561077 -377.554342 -377.553398 -377.591965  25.041 -1313.893404 -1320.332902 -1326.851465 -1232.644794
5463      gdb_5464                  C#Cc1c(nco1)N       3.70723    1.976020    1.290380   1.4214   68.17 -0.2014 -0.0192  0.1823   863.2152  0.084377 -377.522038 -377.515039 -377.514095 -377.553050  26.173 -1289.396081 -1295.669916 -1302.188479 -1208.225281
5464      gdb_5465                c1nc(c(o1)C#N)N       3.70704    1.999810    1.300040   3.7276   61.55 -0.2309 -0.0412  0.1896   837.4353  0.074322 -393.625687 -393.619132 -393.618188 -393.656472  23.879 -1205.832590 -1211.495858 -1217.421426 -1130.896720
5465      gdb_5466               C#Cc1c(cc[nH]1)O       3.62433    1.951620    1.268540   2.0927   71.97 -0.1912  0.0036  0.1948   885.1746  0.095669 -361.467209 -361.459902 -361.458957 -361.498403  27.819 -1403.594561 -1410.564303 -1417.675235 -1316.160594
5466      gdb_5467               c1c[nH]c(c1O)C#N       3.60433    1.976450    1.276480   3.7723   65.26 -0.2216 -0.0183  0.2033   860.2639  0.085876 -377.572597 -377.565816 -377.564872 -377.603532  25.207 -1321.122308 -1327.532940 -1334.051504 -1239.903191
5467      gdb_5468               C#Cc1c(nc[nH]1)O       3.73955    1.937350    1.276190   2.4837   67.64 -0.1999 -0.0041  0.1957   867.9085  0.084710 -377.532031 -377.525115 -377.524170 -377.562939  26.105 -1295.666778 -1301.992696 -1308.510632 -1214.430718
5468      gdb_5469             c1[nH]c(c(n1)O)C#N       3.73777    1.961740    1.286520   4.6860   61.10 -0.2318 -0.0275  0.2043   841.4696  0.074822 -393.636813 -393.630390 -393.629446 -393.667478  23.567 -1212.814255 -1218.560355 -1224.485922 -1137.803084
5469      gdb_5470                  C#Cc1c(nco1)O       3.76153    1.969870    1.292830   0.7686   64.03 -0.2161 -0.0269  0.1892   847.4663  0.072117 -397.397876 -397.391214 -397.390270 -397.428664  24.694 -1223.754247 -1229.350999 -1235.276567 -1149.180450
5470      gdb_5471                c1nc(c(o1)C#N)O       3.76332    1.993760    1.303290   4.6532   57.41 -0.2514 -0.0516  0.1997   821.5823  0.062123 -413.499938 -413.493744 -413.492799 -413.530493  22.256 -1139.194899 -1144.196146 -1149.528090 -1070.852266
5471      gdb_5472                 Cc1cc[nH]c1C=O       3.28210    1.936670    1.227230   2.7680   73.27 -0.2253 -0.0403  0.1850   939.6066  0.119850 -362.727879 -362.720343 -362.719399 -362.760822  26.991 -1566.824712 -1575.427860 -1583.725412 -1467.117297
5472      gdb_5473               Cc1c([nH]cn1)C=O       3.47368    1.909330    1.241550   0.9426   68.26 -0.2425 -0.0520  0.1906   915.5033  0.108494 -378.787424 -378.780180 -378.779235 -378.819310  25.730 -1455.585564 -1463.482765 -1471.186693 -1361.592246
5473      gdb_5474                    Cc1ccoc1C=O       3.31037    1.953310    1.237860   4.4382   68.96 -0.2424 -0.0536  0.1888   922.3484  0.106995 -382.587361 -382.580059 -382.579115 -382.619361  25.919 -1490.919341 -1498.780774 -1506.485329 -1397.357749
5474      gdb_5475                  Cc1c(ocn1)C=O       3.50071    1.925290    1.251760   2.5170   64.11 -0.2605 -0.0663  0.1942   898.9114  0.095641 -398.648819 -398.641751 -398.640807 -398.680482  24.690 -1380.880618 -1387.999707 -1395.111267 -1293.484929
5475      gdb_5476               c1c[nH]c(c1N)C=O       3.40893    1.937940    1.236980   3.5848   70.76 -0.2020 -0.0309  0.1711   909.9111  0.109122 -378.775519 -378.768347 -378.767402 -378.806737  26.994 -1448.115069 -1456.057451 -1463.761379 -1353.702575
5476      gdb_5477             c1[nH]c(c(n1)N)C=O       3.63795    1.905230    1.251590   1.9591   66.13 -0.2123 -0.0399  0.1724   886.0735  0.097888 -394.839986 -394.833076 -394.832132 -394.871036  25.606 -1339.964521 -1347.182129 -1354.293689 -1251.823979
5477      gdb_5478                  c1coc(c1N)C=O       3.44261    1.951990    1.246910   5.5225   66.64 -0.2195 -0.0429  0.1765   893.2122  0.096323 -398.636178 -398.629228 -398.628284 -398.667284  25.782 -1372.948276 -1380.141412 -1387.252972 -1285.203065
5478      gdb_5479                c1nc(c(o1)C=O)N       3.66867    1.918800    1.260770   3.9580   62.14 -0.2303 -0.0530  0.1773   870.1511  0.084975 -414.702028 -414.695251 -414.694307 -414.733063  24.573 -1265.665573 -1272.078087 -1278.596651 -1184.253183
5479      gdb_5480               c1c[nH]c(c1O)C=O       3.44633    1.945980    1.243710   4.3172   66.00 -0.2161 -0.0344  0.1817   889.7070  0.096795 -398.651701 -398.644787 -398.643842 -398.682763  25.712 -1382.689099 -1389.904825 -1397.015757 -1294.916277
5480      gdb_5481             c1[nH]c(c(n1)O)C=O       3.69219    1.910120    1.258860   2.6066   61.30 -0.2299 -0.0459  0.1840   865.9852  0.085859 -414.718711 -414.712177 -414.711233 -414.749540  23.948 -1276.134305 -1282.699305 -1289.217868 -1194.592648
5481      gdb_5482                c1nc(c(o1)C=O)O       3.71962    1.925320    1.268650   3.8275   57.38 -0.2499 -0.0613  0.1886   850.1556  0.072904 -434.578414 -434.571998 -434.571053 -434.609257  22.908 -1200.367614 -1206.118106 -1212.043046 -1125.572306
5482      gdb_5483                    Cc1cccn1C=O       3.28980    2.049610    1.272860   2.7373   70.85 -0.2203 -0.0360  0.1843   911.5122  0.119929 -362.726041 -362.718893 -362.717949 -362.757332  26.544 -1565.671351 -1574.517972 -1582.815524 -1464.927291
5483      gdb_5484                    Cc1cncn1C=O       3.32957    2.058570    1.282260   3.5078   65.79 -0.2402 -0.0522  0.1880   890.9599  0.108375 -378.781714 -378.774649 -378.773705 -378.813076  25.401 -1452.002488 -1460.012013 -1467.716568 -1357.680355
5484      gdb_5485                    Cc1nccn1C=O       3.46115    2.030300    1.289970   1.4972   65.88 -0.2409 -0.0505  0.1904   886.4690  0.108269 -378.785008 -378.777940 -378.776995 -378.816398  25.483 -1454.069502 -1462.077145 -1469.781073 -1359.764940
5485      gdb_5486                c1cc(n(c1)C=O)N       3.39250    2.063330    1.289200   3.7173   67.07 -0.2060 -0.0297  0.1763   881.6405  0.108911 -378.771400 -378.764314 -378.763370 -378.802615  26.361 -1445.530360 -1453.526707 -1461.231263 -1351.115983
5486      gdb_5487                c1c(n(cn1)C=O)N       3.43045    2.073460    1.298770   4.1482   62.09 -0.2253 -0.0463  0.1790   861.0830  0.097440 -394.826460 -394.819496 -394.818552 -394.857688  25.149 -1331.476834 -1338.660557 -1345.772117 -1243.447989
5487      gdb_5488                c1cn(c(n1)N)C=O       3.60636    2.038760    1.306640   2.3354   62.45 -0.2207 -0.0430  0.1777   856.1863  0.097646 -394.835329 -394.828505 -394.827561 -394.866331  25.111 -1337.042211 -1344.313786 -1351.425345 -1248.871549
5488      gdb_5489                c1cc(n(c1)C=O)O       3.47689    2.071420    1.298070   3.7636   62.81 -0.2071 -0.0295  0.1775   859.6332  0.096208 -398.649560 -398.642622 -398.641678 -398.680651  25.619 -1381.345602 -1388.546268 -1395.657827 -1293.590978
5489      gdb_5490                c1cn(c(n1)O)C=O       3.68845    2.047730    1.316720   1.7903   58.04 -0.2309 -0.0430  0.1879   834.8714  0.085338 -414.716503 -414.709986 -414.709041 -414.747276  23.881 -1274.748765 -1281.324432 -1287.842368 -1193.171968
5490      gdb_5491                 Cc1c[nH]cc1C#C       3.45483    1.898910    1.234720   2.6151   76.79 -0.2029  0.0175  0.2204   940.9161  0.118955 -325.541571 -325.533794 -325.532850 -325.573526  29.135 -1586.590618 -1595.043164 -1603.340716 -1486.519248
5491      gdb_5492                 Cc1c[nH]cc1C#N       3.43273    1.925310    1.242950   6.1396   70.59 -0.2306 -0.0049  0.2257   915.2152  0.109104 -341.650002 -341.642696 -341.641751 -341.681743  26.620 -1506.027875 -1513.886798 -1521.590726 -1412.199592
5492      gdb_5493                    Cc1cocc1C#C       3.47432    1.900670    1.237960   0.6722   71.80 -0.2214 -0.0054  0.2160   924.6742  0.106556 -345.407691 -345.400236 -345.399292 -345.439393  27.587 -1514.850652 -1522.616703 -1530.321259 -1421.358086
5493      gdb_5494                    Cc1cocc1C#N       3.45129    1.926460    1.245870   3.8433   65.91 -0.2495 -0.0294  0.2201   899.4936  0.096504 -361.513523 -361.506483 -361.505539 -361.545031  25.265 -1432.657013 -1439.794300 -1446.905860 -1345.420084
5494      gdb_5495                 C#Cc1c[nH]cc1N       3.62651    1.908380    1.252420   2.4633   73.84 -0.1842  0.0189  0.2031   908.7508  0.108095 -341.586507 -341.578925 -341.577981 -341.617871  29.126 -1466.184191 -1473.869921 -1481.574477 -1372.119337
5495      gdb_5496             c1c(c(c[nH]1)N)C#N       3.60154    1.935260    1.260630   5.9280   67.64 -0.2020 -0.0024  0.1996   883.3070  0.098184 -357.694958 -357.687845 -357.686900 -357.726115  26.668 -1385.633998 -1392.724850 -1399.835782 -1297.816624
5496      gdb_5497                    C#Cc1cocc1N       3.65681    1.910530    1.256650   1.5644   68.85 -0.2025 -0.0046  0.1980   891.9520  0.095766 -361.452656 -361.445437 -361.444493 -361.483816  27.488 -1394.462422 -1401.487386 -1408.598945 -1307.007121
5497      gdb_5498                c1c(c(co1)N)C#N       3.62842    1.936870    1.264390   3.8148   62.96 -0.2209 -0.0278  0.1931   867.1510  0.085618 -377.558451 -377.551621 -377.550676 -377.589452  25.257 -1312.245566 -1318.625450 -1325.143386 -1231.067864
5498      gdb_5499                 C#Cc1c[nH]cc1O       3.72817    1.912650    1.264120   2.1794   69.78 -0.1998  0.0107  0.2105   885.8047  0.095823 -361.465123 -361.457901 -361.456957 -361.496198  27.788 -1402.285577 -1409.308658 -1416.420217 -1314.776937
5499      gdb_5500             c1c(c(c[nH]1)O)C#N       3.67881    1.938550    1.269560   5.2472   63.53 -0.2197 -0.0111  0.2086   862.3359  0.085880 -377.572055 -377.565273 -377.564329 -377.602960  25.324 -1320.782198 -1327.192203 -1333.710766 -1239.544256
5500      gdb_5501                 Cc1c[nH]cc1C=O       3.22635    1.887710    1.199760   4.6092   70.76 -0.2222 -0.0288  0.1934   954.1602  0.119816 -362.721043 -362.713567 -362.712623 -362.752859  27.267 -1562.535061 -1571.175859 -1579.473411 -1462.120443
5501      gdb_5502                    Cc1cocc1C=O       3.25258    1.886030    1.202700   3.2172   65.62 -0.2404 -0.0494  0.1910   938.7477  0.107150 -382.584483 -382.577209 -382.576265 -382.616209  26.010 -1489.113370 -1496.992373 -1504.696929 -1395.379841
5502      gdb_5503             c1c(c(c[nH]1)N)C=O       3.33741    1.896830    1.211370   4.9370   67.85 -0.1980 -0.0255  0.1725   923.8676  0.108855 -378.765446 -378.758113 -378.757168 -378.796884  27.279 -1441.794171 -1449.635524 -1457.339452 -1347.519729
5503      gdb_5504                c1c(c(co1)N)C=O       3.36319    1.898340    1.215450   3.8071   62.65 -0.2165 -0.0476  0.1689   907.8786  0.096230 -398.628791 -398.621685 -398.620741 -398.660163  25.929 -1368.312867 -1375.408112 -1382.519671 -1280.734574
5504      gdb_5505             c1c(c(c[nH]1)O)C=O       3.38790    1.901470    1.217910   5.8404   63.42 -0.2135 -0.0257  0.1878   903.5142  0.096411 -398.642330 -398.635246 -398.634302 -398.673552  26.208 -1376.808712 -1383.917761 -1391.029321 -1289.136292
5505      gdb_5506                    Cn1cccc1C#C       3.72140    1.946180    1.288410   1.9073   79.03 -0.1984  0.0010  0.1994   909.7457  0.119083 -325.534619 -325.526940 -325.525996 -325.566766  28.288 -1582.228175 -1590.742218 -1599.039769 -1482.277287
5506      gdb_5507                    Cn1cccc1C#N       3.70836    1.973980    1.298970   4.4471   72.40 -0.2291 -0.0215  0.2076   883.5896  0.109159 -341.640686 -341.633448 -341.632504 -341.672646  25.861 -1500.182001 -1508.083595 -1515.788150 -1406.491142
5507      gdb_5508                    Cn1ccnc1C#C       3.71792    2.013510    1.317030   3.8688   74.35 -0.2167 -0.0138  0.2029   881.1756  0.107777 -341.590874 -341.583455 -341.582510 -341.622809  26.884 -1468.924523 -1476.712537 -1484.416465 -1375.217976
5508      gdb_5509                    Cn1ccnc1C#N       3.71360    2.042800    1.328960   5.6944   67.94 -0.2474 -0.0380  0.2094   855.0565  0.097593 -357.694293 -357.687241 -357.686297 -357.726193  24.662 -1385.216705 -1392.345835 -1399.457394 -1297.865570
5509      gdb_5510                    Cn1cncc1C#C       3.77618    1.951210    1.296960   3.5378   73.63 -0.2164 -0.0106  0.2057   888.6288  0.107917 -341.593460 -341.585994 -341.585050 -341.625483  26.883 -1470.547261 -1478.305782 -1486.010338 -1376.895936
5510      gdb_5511                    Cn1cncc1C#N       3.75750    1.978130    1.306570   3.9034   67.31 -0.2495 -0.0345  0.2151   863.2888  0.097870 -357.697679 -357.690634 -357.689690 -357.729491  24.558 -1387.341450 -1394.474973 -1401.586532 -1299.935094
5511      gdb_5512                    Cn1cccc1C=O       3.40703    1.938730    1.245320   4.6893   73.21 -0.2248 -0.0420  0.1828   925.4437  0.119932 -362.712795 -362.705464 -362.704520 -362.744516  26.521 -1557.359366 -1566.091154 -1574.388706 -1456.885135
5512      gdb_5513                    Cn1ccnc1C=O       3.46591    1.984150    1.271940   6.3590   68.72 -0.2412 -0.0571  0.1840   897.8726  0.108213 -378.764061 -378.756831 -378.755887 -378.795890  25.435 -1440.925071 -1448.831057 -1456.535613 -1346.895985
5513      gdb_5514                    Cn1cncc1C=O       3.45935    1.940730    1.253090   5.0541   67.66 -0.2446 -0.0547  0.1899   905.2506  0.108508 -378.769728 -378.762532 -378.761588 -378.801426  25.304 -1444.481165 -1452.408486 -1460.113042 -1350.369875
5514      gdb_5515                  CN=c1n(cco1)C       3.37203    2.008350    1.278930   2.9829   69.89 -0.1823  0.0299  0.2122   941.1903  0.129951 -379.935967 -379.927486 -379.926542 -379.970353  28.820 -1548.455014 -1557.353091 -1566.243639 -1442.659506
5515      gdb_5516                  Cc1cc[nH]c1CO       3.13937    1.820420    1.190670   2.0742   72.30 -0.1912  0.0428  0.2340  1000.3470  0.142837 -363.898272 -363.890006 -363.889062 -363.931239  30.109 -1673.405233 -1683.327405 -1692.810949 -1560.341917
5516      gdb_5517                Cc1c([nH]cn1)CO       3.31033    1.796410    1.206060   3.8537   67.93 -0.2085  0.0317  0.2402   975.5198  0.131521 -379.960456 -379.952393 -379.951448 -379.993376  28.757 -1563.822081 -1572.982458 -1581.872378 -1457.106646
5517      gdb_5518                     Cc1ccoc1CO       3.20457    1.874640    1.256260   1.3091   67.68 -0.2157  0.0135  0.2292   950.7260  0.130578 -383.768015 -383.760069 -383.759125 -383.800682  28.712 -1603.938732 -1613.173154 -1622.063702 -1497.424727
5518      gdb_5519                   Cc1c(ocn1)CO       3.31889    1.891270    1.264910   1.2954   63.35 -0.2336  0.0008  0.2344   925.7993  0.119310 -399.830803 -399.823102 -399.822158 -399.863266  27.397 -1494.734596 -1503.233578 -1511.531129 -1394.469953
5519      gdb_5520                CCc1c(cc[nH]1)C       2.94394    1.815740    1.226740   1.6904   79.08 -0.1895  0.0508  0.2403  1038.4708  0.166038 -327.977758 -327.969081 -327.968137 -328.011558  31.686 -1859.616646 -1871.058646 -1881.728181 -1733.961107
5520      gdb_5521                   CCc1c(cco1)C       2.99052    1.846250    1.235490   0.6747   75.05 -0.2067  0.0273  0.2340  1018.8189  0.153665 -347.849095 -347.840755 -347.839810 -347.882431  30.197 -1791.150394 -1801.915311 -1811.991223 -1671.941255
5521      gdb_5522                CCc1c(nc[nH]1)C       3.08943    1.794220    1.232820   3.4612   74.80 -0.2061  0.0377  0.2438  1017.7916  0.154862 -344.040277 -344.031885 -344.030941 -344.073702  30.249 -1750.243710 -1760.975369 -1771.051909 -1630.730229
5522      gdb_5523                   CCc1c(nco1)C       3.14712    1.821390    1.247000   1.8292   70.82 -0.2259  0.0116  0.2375   996.3041  0.142448 -363.912999 -363.904893 -363.903949 -363.946059  28.883 -1682.646558 -1692.669132 -1702.152675 -1569.641600
5523      gdb_5524                CCc1c(cc[nH]1)N       3.04434    1.824450    1.246670   1.8164   75.68 -0.1686  0.0540  0.2225  1005.0923  0.155104 -344.021258 -344.012715 -344.011771 -344.054579  31.609 -1738.309117 -1748.946022 -1759.022561 -1618.730374
5524      gdb_5525                   CCc1c(cco1)N       3.10394    1.836400    1.234930   1.5641   71.79 -0.1857  0.0298  0.2155   994.3170  0.142767 -363.892451 -363.884258 -363.883313 -363.925551  30.025 -1669.752503 -1679.720484 -1689.203400 -1556.772645
5525      gdb_5526                CCc1c(nc[nH]1)N       3.19732    1.791680    1.242050   2.9623   71.46 -0.1817  0.0366  0.2183   990.4252  0.144067 -360.087533 -360.079285 -360.078341 -360.120541  30.022 -1631.293104 -1641.225944 -1650.709488 -1517.895325
5526      gdb_5527                   CCc1c(nco1)N       3.25822    1.812330    1.253070   1.8383   67.69 -0.1965  0.0125  0.2089   970.5498  0.131599 -379.959584 -379.951609 -379.950665 -379.992449  28.693 -1563.274894 -1572.490491 -1581.381038 -1456.524945
5527      gdb_5528                CCc1c(cc[nH]1)O       3.09043    1.816830    1.235740   1.4154   71.73 -0.1785  0.0489  0.2274   993.1579  0.142457 -363.900196 -363.891764 -363.890820 -363.933439  30.778 -1674.612561 -1684.430566 -1693.914110 -1561.722436
5528      gdb_5529                   CCc1c(cco1)O       3.12673    1.848780    1.247870   1.5598   67.92 -0.1961  0.0242  0.2202   971.8737  0.130069 -383.769957 -383.761844 -383.760900 -383.803011  29.177 -1605.157354 -1614.286983 -1623.177530 -1498.886195
5529      gdb_5530                CCc1c(nc[nH]1)O       3.26127    1.792960    1.246150   2.7326   67.59 -0.1913  0.0325  0.2238   971.1036  0.131854 -379.969148 -379.961293 -379.960349 -380.001735  28.828 -1569.276390 -1578.567288 -1587.457835 -1462.351994
5530      gdb_5531                   CCc1c(nco1)O       3.31831    1.816980    1.260030   0.5050   63.85 -0.2110  0.0054  0.2163   949.8829  0.119366 -399.839536 -399.831933 -399.830989 -399.871935  27.430 -1500.214632 -1508.775109 -1517.072661 -1399.909828
5531      gdb_5532                  Cc1cc[nH]c1NC       3.01879    1.903090    1.265500   1.2419   75.41 -0.1833  0.0552  0.2385   993.2072  0.154836 -344.015170 -344.006619 -344.005675 -344.048498  31.095 -1734.488842 -1745.120727 -1755.197266 -1614.914492
5532      gdb_5533                     Cc1ccoc1NC       3.14446    1.914200    1.235580   1.4538   72.73 -0.1756  0.0403  0.2159   988.3871  0.142295 -363.887451 -363.879094 -363.878150 -363.920740  29.916 -1666.614958 -1676.480027 -1685.963571 -1553.753700
5533      gdb_5534                   Cc1c(ocn1)NC       3.30484    1.884600    1.251770   2.6789   68.64 -0.1930  0.0223  0.2153   964.9730  0.131017 -379.950581 -379.942442 -379.941498 -379.983707  28.589 -1557.625430 -1566.738116 -1575.628663 -1451.039261
5534      gdb_5535                   CNc1c(cco1)N       3.16041    1.932370    1.274300   1.0467   68.52 -0.1865  0.0294  0.2159   950.7230  0.131874 -379.932687 -379.924818 -379.923874 -379.964915  29.179 -1546.396784 -1555.678897 -1564.569445 -1439.247112
5535      gdb_5536                   CNc1c(nco1)N       3.38239    1.906420    1.262520   1.6274   64.97 -0.1901  0.0225  0.2126   935.8353  0.120543 -395.997351 -395.989509 -395.988565 -396.029795  27.968 -1438.369855 -1446.779730 -1455.077282 -1337.733099
5536      gdb_5537                CNc1c(cc[nH]1)O       3.22324    1.914580    1.293250   0.6633   67.76 -0.1799  0.0521  0.2320   938.7661  0.131395 -379.936756 -379.928513 -379.927569 -379.969683  30.034 -1548.950118 -1557.997543 -1566.888090 -1442.239075
5537      gdb_5538                   CNc1c(cco1)O       3.22631    1.935260    1.261310   0.8655   65.21 -0.1758  0.0341  0.2099   936.4016  0.118832 -399.806595 -399.798592 -399.797648 -399.839366  28.708 -1479.543858 -1487.853332 -1496.150883 -1379.472487
5538      gdb_5539                CNc1c(nc[nH]1)O       3.34770    1.917040    1.309080   1.9312   63.59 -0.1939  0.0350  0.2290   914.1808  0.120732 -396.005218 -395.997497 -395.996552 -396.037757  28.094 -1443.306468 -1451.792272 -1460.089196 -1342.729325
5539      gdb_5540                   CNc1c(nco1)O       3.38079    1.901110    1.290410   0.9672   60.97 -0.1920  0.0109  0.2029   911.1345  0.107874 -415.875088 -415.867437 -415.866493 -415.907581  27.173 -1373.919660 -1381.560837 -1389.265393 -1280.051217
5540      gdb_5541                  Cc1cc[nH]c1OC       3.06497    1.979660    1.297170   1.9294   71.47 -0.1897  0.0542  0.2439   957.8914  0.141955 -363.889510 -363.881014 -363.880070 -363.923032  30.236 -1667.906999 -1677.684845 -1687.168388 -1555.191950
5541      gdb_5542                     Cc1ccoc1OC       3.13857    2.002440    1.277870   1.0211   68.14 -0.1970  0.0319  0.2289   950.4123  0.129798 -383.762448 -383.754316 -383.753372 -383.795651  28.684 -1600.445389 -1609.563095 -1618.453643 -1494.267729
5542      gdb_5543                Cc1c([nH]cn1)OC       3.17332    1.971870    1.311770   3.4962   67.37 -0.2066  0.0391  0.2457   934.7172  0.130749 -379.950248 -379.942033 -379.941089 -379.983569  28.778 -1557.416470 -1566.481465 -1575.372012 -1450.952665
5543      gdb_5544                   Cc1c(ocn1)OC       3.28847    1.972820    1.296090   2.3581   64.07 -0.2169  0.0134  0.2303   926.8295  0.118495 -399.824300 -399.816395 -399.815451 -399.857231  27.376 -1490.653905 -1499.024875 -1507.322426 -1390.682936
5544      gdb_5545                COc1c(cc[nH]1)N       3.18222    1.991470    1.316760   1.0246   67.88 -0.1690  0.0558  0.2248   925.1972  0.131195 -379.932554 -379.924220 -379.923275 -379.965654  30.093 -1546.313325 -1555.303647 -1564.193567 -1439.710841
5545      gdb_5546                   COc1c(cco1)N       3.17896    2.018770    1.307730   0.5050   64.49 -0.1835  0.0316  0.2151   915.9271  0.119133 -399.804863 -399.797002 -399.796058 -399.837319  28.336 -1478.457012 -1486.855593 -1495.153144 -1378.187977
5546      gdb_5547                COc1c(nc[nH]1)N       3.36517    2.008890    1.327650   2.0238   63.87 -0.1839  0.0418  0.2256   896.9820  0.120297 -395.997177 -395.989201 -395.988257 -396.029983  28.375 -1438.260668 -1446.586458 -1454.884009 -1337.851071
5547      gdb_5548                   COc1c(nco1)N       3.37305    1.973450    1.313300   2.8232   60.78 -0.1917  0.0139  0.2055   897.3822  0.107735 -415.868850 -415.861167 -415.860223 -415.901185  27.161 -1370.005259 -1377.626356 -1385.330912 -1276.037669
5548      gdb_5549                COc1c(cc[nH]1)O       3.19603    1.982220    1.311290   2.9229   63.89 -0.1815  0.0491  0.2306   912.0863  0.118726 -399.809460 -399.801454 -399.800509 -399.841959  29.062 -1481.341671 -1489.649263 -1497.946187 -1381.099618
5549      gdb_5550                   COc1c(cco1)O       3.23944    2.009840    1.306940   1.6221   60.43 -0.1937  0.0261  0.2198   898.1374  0.106648 -419.681377 -419.673802 -419.672858 -419.713532  27.309 -1413.239374 -1420.928870 -1428.633425 -1319.519023
5550      gdb_5551                COc1c(nc[nH]1)O       3.47804    2.016920    1.324200   2.1639   60.22 -0.1839  0.0372  0.2211   878.1124  0.107824 -415.876825 -415.869137 -415.868193 -415.909213  27.487 -1375.009643 -1382.627603 -1390.332158 -1281.075311
5551      gdb_5552                   COc1c(nco1)O       3.39807    1.978040    1.329110   1.5532   56.82 -0.2087  0.0050  0.2137   876.2083  0.095261 -435.746739 -435.739301 -435.738357 -435.779130  25.976 -1305.650446 -1312.536730 -1319.648289 -1218.455561
5552      gdb_5553                c1c[nH]c(c1N)CO       3.21579    1.821140    1.201840   1.7216   69.29 -0.1722  0.0437  0.2159   971.3919  0.131919 -379.941865 -379.933746 -379.932802 -379.974470  29.991 -1552.156062 -1561.281298 -1570.171845 -1445.242961
5553      gdb_5554              c1[nH]c(c(n1)N)CO       3.39816    1.791640    1.218560   3.1567   65.06 -0.1831  0.0306  0.2136   947.5001  0.120767 -396.007909 -396.000032 -395.999088 -396.040627  28.503 -1444.995095 -1453.383008 -1461.680559 -1344.530276
5554      gdb_5555                   c1coc(c1N)CO       3.38173    1.897590    1.279080   1.9020   64.49 -0.1908  0.0185  0.2093   914.1869  0.120215 -399.814512 -399.807012 -399.806068 -399.846293  28.141 -1484.511846 -1493.136958 -1501.434509 -1383.819242
5555      gdb_5556                 c1nc(c(o1)CO)N       3.45105    1.917870    1.296550   1.6651   60.38 -0.2009  0.0039  0.2048   889.3497  0.108876 -415.880359 -415.873028 -415.872084 -415.912156  26.889 -1377.227260 -1385.069240 -1392.773796 -1282.922070
5556      gdb_5557         [NH3+]CC1=C([O-])C=CO1       3.85395    1.259800    0.954210   1.7817   68.66 -0.2442 -0.0730  0.1712  1179.7745  0.115965 -399.817305 -399.808130 -399.807186 -399.851708  31.722 -1486.264479 -1493.838513 -1502.136064 -1387.217204
5557      gdb_5558                c1c[nH]c(c1O)CO       3.18573    1.821700    1.220150   1.9543   64.61 -0.1894  0.0349  0.2243   948.3848  0.119541 -399.822870 -399.814917 -399.813973 -399.855482  29.076 -1489.756567 -1498.097416 -1506.394968 -1389.585423
5558      gdb_5559                   c1coc(c1O)CO       3.47882    1.909980    1.279540   2.9613   59.76 -0.2091  0.0156  0.2248   895.1428  0.106982 -419.687549 -419.679893 -419.678949 -419.720093  27.554 -1417.112360 -1424.751027 -1432.455582 -1323.636109
5559      gdb_5560              c1[nH]c(c(n1)O)CO       3.37792    1.792850    1.236100   1.5349   60.45 -0.2026  0.0199  0.2226   924.3496  0.108867 -415.891426 -415.884000 -415.883055 -415.923521  27.161 -1384.171902 -1391.954269 -1399.658197 -1290.053710
5560      gdb_5561                 c1nc(c(o1)CO)O       3.35274    1.827680    1.269430   1.4644   56.72 -0.2250 -0.0078  0.2172   900.0776  0.096129 -435.758507 -435.751248 -435.750304 -435.790473  25.954 -1313.034972 -1320.033580 -1327.145139 -1225.573395
5561      gdb_5562                Cc1c(cc[nH]1)CO       3.29510    1.815580    1.241400   1.3176   72.12 -0.1903  0.0432  0.2335   972.5589  0.142855 -363.897350 -363.889096 -363.888152 -363.930203  30.184 -1672.826670 -1682.756372 -1692.239916 -1559.691817
5562      gdb_5563                   Cc1c(cco1)CO       3.23093    1.754900    1.202390   1.7544   68.09 -0.2110  0.0237  0.2346   985.7206  0.130151 -383.767174 -383.759097 -383.758152 -383.800307  28.845 -1603.410997 -1612.563216 -1621.453136 -1497.189411
5563      gdb_5564                Cc1c(nc[nH]1)CO       3.29393    1.872910    1.261400   3.8114   67.31 -0.2127  0.0278  0.2404   942.5020  0.131989 -379.961766 -379.953890 -379.952946 -379.994178  28.633 -1564.644118 -1573.921839 -1582.812386 -1457.609908
5564      gdb_5565                   Cc1c(nco1)CO       3.38442    1.881960    1.260940   1.4996   63.11 -0.2319  0.0031  0.2349   924.6912  0.119401 -399.832699 -399.825059 -399.824115 -399.865002  27.348 -1495.924353 -1504.461613 -1512.759164 -1395.559308
5565      gdb_5566                  CCc1cc[nH]c1C       3.01494    1.771300    1.219580   1.8363   78.99 -0.1897  0.0500  0.2397  1042.1805  0.166002 -327.977893 -327.969210 -327.968265 -328.011855  31.667 -1859.701360 -1871.139594 -1881.808502 -1734.147477
5566      gdb_5567                CCc1c([nH]cn1)C       3.07784    1.810470    1.232610   3.5129   74.96 -0.2067  0.0371  0.2437  1017.6612  0.154896 -344.040825 -344.032461 -344.031517 -344.074173  30.224 -1750.587585 -1761.336814 -1771.413354 -1631.025785
5567      gdb_5568                     CCc1ccoc1C       3.11274    1.753680    1.217650   0.6884   74.79 -0.2069  0.0266  0.2335  1028.1823  0.153648 -347.848779 -347.840463 -347.839519 -347.882066  30.178 -1790.952102 -1801.732079 -1811.808618 -1671.712214
5568      gdb_5569                   CCc1c(ocn1)C       3.18452    1.793090    1.238720   1.7420   70.77 -0.2264  0.0111  0.2374  1000.3508  0.142485 -363.913102 -363.905032 -363.904087 -363.946061  28.850 -1682.711192 -1692.756356 -1702.239272 -1569.642855
5569      gdb_5570                  CCc1cc[nH]c1N       3.09446    1.768190    1.220600   1.0827   74.61 -0.1915  0.0547  0.2462  1018.8326  0.155203 -344.023049 -344.014510 -344.013566 -344.056655  31.251 -1739.432985 -1750.072400 -1760.148940 -1620.033083
5570      gdb_5571                     CCc1ccoc1N       3.19437    1.763210    1.228930   0.5470   70.84 -0.2090  0.0255  0.2346  1000.5512  0.142694 -363.894761 -363.886529 -363.885584 -363.928004  29.857 -1671.202049 -1681.145557 -1690.628473 -1558.311925
5571      gdb_5572                   CCc1c(ocn1)N       3.32334    1.785080    1.239460   2.5691   67.60 -0.1980  0.0217  0.2198   975.3709  0.131449 -379.957675 -379.949715 -379.948771 -379.990416  28.747 -1562.076979 -1571.301989 -1580.192536 -1455.249219
5572      gdb_5573                  CCc1cc[nH]c1O       3.17462    1.764530    1.227350   0.7938   70.84 -0.1773  0.0560  0.2333   997.7957  0.142367 -363.901127 -363.892747 -363.891803 -363.934349  30.749 -1675.196771 -1685.047408 -1694.530951 -1562.293470
5573      gdb_5574                CCc1c([nH]cn1)O       3.23890    1.805030    1.242500   2.5471   67.05 -0.1944  0.0456  0.2400   971.1839  0.131299 -379.962322 -379.954295 -379.953351 -379.995100  29.185 -1564.993013 -1574.175980 -1583.066528 -1458.188471
5574      gdb_5575                Cc1c(cc[nH]1)NC       3.22933    1.813470    1.180810   1.4613   76.45 -0.1638  0.0524  0.2162  1026.4731  0.154791 -344.013976 -344.005440 -344.004496 -344.047069  31.340 -1733.739596 -1744.380894 -1754.457433 -1614.017781
5575      gdb_5576                Cc1c(nc[nH]1)NC       3.33201    1.852600    1.211130   3.0144   72.59 -0.1710  0.0390  0.2100   994.5385  0.143466 -360.079810 -360.071391 -360.070446 -360.113040  30.003 -1626.446852 -1636.272388 -1645.755304 -1513.188380
5576      gdb_5577                   Cc1c(cco1)NC       3.34564    1.789410    1.187660   1.5618   72.46 -0.1776  0.0295  0.2070  1009.5462  0.142240 -363.884746 -363.876379 -363.875435 -363.918199  29.905 -1664.917546 -1674.776340 -1684.259884 -1552.159199
5577      gdb_5578                   Cc1c(nco1)NC       3.42268    1.828500    1.224110   1.8948   68.74 -0.1877  0.0146  0.2023   976.7455  0.131029 -379.951748 -379.943554 -379.942610 -379.985045  28.571 -1558.357733 -1567.435906 -1576.326453 -1451.878868
5578      gdb_5579                CNc1c([nH]cn1)N       3.32208    1.947740    1.290370   2.3589   67.45 -0.1794  0.0425  0.2219   930.8444  0.133162 -376.123895 -376.115898 -376.114954 -376.156456  29.193 -1505.506415 -1514.707580 -1523.598127 -1398.205514
5579      gdb_5580                     CNc1ccoc1N       3.35706    1.818220    1.216940   0.8024   68.57 -0.1791  0.0300  0.2091   974.6822  0.131791 -379.932806 -379.924849 -379.923905 -379.965215  29.235 -1546.471458 -1555.698350 -1564.588897 -1439.435365
5580      gdb_5581                   CNc1c(ocn1)N       3.46412    1.853850    1.240950   2.0774   64.82 -0.1874  0.0145  0.2019   945.9138  0.120570 -395.998695 -395.990933 -395.989989 -396.030912  28.012 -1439.213227 -1447.673303 -1455.970855 -1338.434026
5581      gdb_5582                  CNc1cc[nH]c1O       3.28712    1.852970    1.262710   0.3097   67.39 -0.1765  0.0628  0.2393   952.9441  0.131982 -379.939492 -379.931645 -379.930701 -379.971645  29.403 -1550.666983 -1559.962901 -1568.853449 -1443.470248
5582      gdb_5583                CNc1c([nH]cn1)O       3.30644    1.913880    1.292510   1.6260   63.54 -0.1943  0.0442  0.2386   922.1396  0.120831 -396.002866 -395.995276 -395.994332 -396.034879  27.934 -1441.830567 -1450.398575 -1458.696126 -1340.923355
5583      gdb_5584                     CNc1ccoc1O       3.41611    1.817310    1.224910   0.7847   64.32 -0.1796  0.0305  0.2101   953.4749  0.118963 -399.807066 -399.799175 -399.798231 -399.839720  28.494 -1479.839414 -1488.219170 -1496.516721 -1379.694626
5584      gdb_5585                Cc1c(cc[nH]1)OC       3.24809    1.886830    1.211730   1.2720   72.61 -0.1754  0.0489  0.2243   991.1532  0.142241 -363.890356 -363.881952 -363.881008 -363.923644  30.192 -1668.437872 -1678.273448 -1687.756992 -1555.575986
5585      gdb_5586                Cc1c(nc[nH]1)OC       3.35167    1.930450    1.244020   2.5846   68.68 -0.1861  0.0339  0.2200   959.0194  0.131188 -379.957740 -379.949612 -379.948668 -379.990671  28.670 -1562.117767 -1571.237355 -1580.127903 -1455.409234
5586      gdb_5587                   Cc1c(cco1)OC       3.36573    1.865560    1.218700   1.4675   68.65 -0.1922  0.0243  0.2165   973.6386  0.129865 -383.759698 -383.751646 -383.750701 -383.792686  28.625 -1598.719740 -1607.887646 -1616.777566 -1492.407165
5587      gdb_5588                   Cc1c(nco1)OC       3.48558    1.902910    1.250210   0.3228   64.76 -0.2047  0.0071  0.2118   942.5291  0.118715 -399.827892 -399.820019 -399.819075 -399.860749  27.284 -1492.907917 -1501.298967 -1509.596519 -1392.890512
5588      gdb_5589                  COc1cc[nH]c1N       3.32763    1.885610    1.220670   0.2293   67.96 -0.1776  0.0536  0.2312   964.0583  0.131622 -379.934642 -379.926472 -379.925527 -379.967377  29.679 -1547.623564 -1556.716797 -1565.606717 -1440.792039
5589      gdb_5590                COc1c([nH]cn1)N       3.43723    1.926690    1.252540   1.6364   63.98 -0.1888  0.0380  0.2268   932.2324  0.120424 -396.001527 -395.993552 -395.992608 -396.034231  28.234 -1440.990332 -1449.316749 -1457.614301 -1340.516729
5590      gdb_5591                     COc1ccoc1N       3.35320    1.902480    1.279650   0.7926   64.53 -0.1809  0.0345  0.2154   927.8844  0.118897 -399.803698 -399.795793 -399.794849 -399.836366  28.419 -1477.725964 -1486.096934 -1494.394486 -1377.589960
5591      gdb_5592                   COc1c(ocn1)N       3.57759    1.904390    1.261220   1.1685   60.80 -0.2069  0.0066  0.2135   915.8902  0.107684 -415.870580 -415.862893 -415.861949 -415.902969  27.087 -1371.090850 -1378.709437 -1386.413992 -1277.157145
5592      gdb_5593                  COc1cc[nH]c1O       3.30980    1.913770    1.275650   1.0151   63.66 -0.1754  0.0588  0.2342   926.3273  0.118770 -399.811232 -399.803246 -399.802302 -399.843777  29.064 -1482.453617 -1490.773759 -1499.071310 -1382.240430
5593      gdb_5594                COc1c([nH]cn1)O       3.51517    1.929480    1.255550   1.4819   60.28 -0.1761  0.0412  0.2173   910.9478  0.107507 -415.876406 -415.868490 -415.867545 -415.909689  27.776 -1374.746717 -1382.221604 -1389.925532 -1281.374006
5594      gdb_5595                c1c[nH]c(c1CO)N       3.47564    1.832310    1.263710   1.7468   67.86 -0.1803  0.0477  0.2280   934.8397  0.132729 -379.947449 -379.939700 -379.938756 -379.979310  29.432 -1555.660072 -1565.017486 -1573.908034 -1448.280104
5595      gdb_5596                   c1coc(c1CO)N       3.56829    1.848570    1.278170   1.5707   64.04 -0.1829  0.0330  0.2159   912.3303  0.120148 -399.818967 -399.811500 -399.810556 -399.850600  28.205 -1487.307399 -1495.953218 -1504.250770 -1386.521924
5596      gdb_5597                 c1nc(c(o1)N)CO       3.55861    1.913750    1.297800   2.3705   60.07 -0.1997  0.0169  0.2167   885.0096  0.108767 -415.880932 -415.873645 -415.872701 -415.912534  26.931 -1377.586823 -1385.456413 -1393.160969 -1283.159269
5597      gdb_5598         [NH3+]CC1=C([O-])OC=C1       3.78279    1.879350    1.293660   3.6986   63.40 -0.1840  0.0420  0.2260   902.0948  0.120982 -399.822662 -399.815644 -399.814700 -399.853840  26.812 -1489.626045 -1498.553615 -1506.851167 -1388.555053
5598      gdb_5599         [NH3+]CC1=C([O-])OC=N1       3.89813    1.279170    0.968030   0.1621   63.55 -0.2595 -0.0786  0.1809  1151.7201  0.104556 -415.893377 -415.884307 -415.883363 -415.927856  30.608 -1385.396172 -1392.146914 -1399.851470 -1292.773962
5599      gdb_5600                c1c[nH]c(c1CO)O       3.68772    1.862470    1.282410   1.3493   63.37 -0.1795  0.0546  0.2341   903.8309  0.120620 -399.828996 -399.821712 -399.820768 -399.860353  27.951 -1493.600687 -1502.361340 -1510.658892 -1392.642019
5600      gdb_5601              c1[nH]c(c(n1)CO)O       3.67577    1.933240    1.305920   2.1287   59.31 -0.1959  0.0419  0.2379   874.4866  0.109269 -415.888941 -415.881873 -415.880929 -415.920235  26.581 -1382.612543 -1390.619557 -1398.324113 -1287.991715
5601      gdb_5602                     CCc1cccn1C       3.22115    1.826700    1.284280   2.0015   78.83 -0.1913  0.0473  0.2386  1001.2727  0.166274 -327.969196 -327.960695 -327.959751 -328.002910  30.888 -1854.243914 -1865.796355 -1876.465891 -1728.534409
5602      gdb_5603                     CCc1cncn1C       3.27473    1.829010    1.290820   3.9891   74.12 -0.2110  0.0346  0.2456   980.1498  0.155304 -344.029734 -344.021548 -344.020603 -344.062641  29.449 -1743.627883 -1754.488809 -1764.564721 -1623.789352
5603      gdb_5604                     CCc1nccn1C       3.22601    1.897160    1.316720   3.6616   74.15 -0.2107  0.0343  0.2450   968.6837  0.155135 -344.031514 -344.023281 -344.022336 -344.064576  29.575 -1744.744849 -1755.576282 -1765.652194 -1625.003581
5604      gdb_5605                     Cn1cccc1CO       3.31348    1.829980    1.196570   3.3125   71.46 -0.1908  0.0507  0.2415   985.5691  0.142315 -363.886164 -363.877657 -363.876713 -363.920573  29.753 -1665.807354 -1675.578297 -1685.061840 -1553.648906
5605      gdb_5606                     Cn1ccnc1CO       3.41635    1.920050    1.328480   2.6846   67.19 -0.2196  0.0174  0.2370   912.7328  0.132303 -379.954128 -379.946400 -379.945456 -379.986314  27.969 -1559.851205 -1569.221796 -1578.112344 -1452.675177
5606      gdb_5607                     Cn1cncc1CO       3.35871    1.836370    1.205210   5.2977   66.95 -0.2105  0.0368  0.2473   964.2542  0.131330 -379.946094 -379.937900 -379.936956 -379.979736  28.330 -1554.809797 -1563.887970 -1572.778517 -1448.547423
5607      gdb_5608                     CNc1cccn1C       3.29711    1.907670    1.315520   1.5191   75.57 -0.1855  0.0503  0.2359   962.6239  0.155153 -344.007864 -343.999540 -343.998596 -344.040884  30.283 -1729.904261 -1740.678591 -1750.755130 -1610.136638
5608      gdb_5609                     Cn1cccc1OC       3.33917    1.978060    1.262120   1.3971   71.71 -0.1776  0.0607  0.2383   959.0704  0.142476 -363.885041 -363.876753 -363.875809 -363.918384  29.483 -1665.102662 -1675.011029 -1684.494572 -1552.275288
5609      gdb_5610                     Cn1cncc1OC       3.37807    1.989370    1.272180   3.4414   67.21 -0.1968  0.0464  0.2432   937.1454  0.131423 -379.944153 -379.936124 -379.935180 -379.977100  28.012 -1553.591802 -1562.773514 -1571.664061 -1446.893309
5610      gdb_5611                     Cn1ccnc1OC       3.40788    2.035930    1.295340   2.4227   67.33 -0.1974  0.0480  0.2454   927.8295  0.131450 -379.953566 -379.945471 -379.944526 -379.986762  28.072 -1559.498544 -1568.638841 -1577.528761 -1452.956301
5611      gdb_5612                  Cc1c[nH]cc1CO       3.14715    1.780020    1.153220   0.3657   70.99 -0.1938  0.0580  0.2518  1015.7961  0.142480 -363.895693 -363.887232 -363.886288 -363.929140  30.504 -1671.786887 -1681.586696 -1691.070239 -1559.024775
5612      gdb_5613                     Cc1cocc1CO       3.17427    1.781190    1.157350   2.3398   66.56 -0.2123  0.0309  0.2432   999.2266  0.130214 -383.763905 -383.755812 -383.754867 -383.796797  28.934 -1601.359670 -1610.501849 -1619.391769 -1494.986854
5613      gdb_5614                  CCc1c[nH]cc1C       3.03373    1.785090    1.231510   1.6509   78.25 -0.1952  0.0540  0.2491  1032.0686  0.166172 -327.976159 -327.967592 -327.966648 -328.009275  31.728 -1858.613260 -1870.124285 -1880.793820 -1732.528504
5614      gdb_5615                  CCc1c[nH]cc1N       3.14370    1.787480    1.242400   1.7951   74.86 -0.1749  0.0565  0.2314  1004.1420  0.155158 -344.019692 -344.011179 -344.010235 -344.052477  31.768 -1737.326437 -1747.982168 -1758.058707 -1617.411350
5615      gdb_5616                  CCc1c[nH]cc1O       3.22324    1.801150    1.258730   1.7779   70.71 -0.1857  0.0514  0.2371   977.1447  0.142585 -363.897880 -363.889565 -363.888621 -363.930582  30.793 -1673.159250 -1683.050674 -1692.534218 -1559.929643
5616      gdb_5617                     CCc1cocc1C       3.06529    1.786300    1.234530   1.0165   73.66 -0.2134  0.0281  0.2414  1014.5941  0.153886 -347.844986 -347.836741 -347.835797 -347.877852  30.158 -1788.571960 -1799.396490 -1809.473030 -1669.067891
5617      gdb_5618                     CCc1cocc1N       3.17806    1.789970    1.247550   1.7256   70.38 -0.1933  0.0323  0.2256   985.8758  0.143018 -363.888911 -363.880820 -363.879876 -363.921392  30.036 -1667.531121 -1677.563108 -1687.046651 -1554.162835
5618      gdb_5619                  Cc1c[nH]cc1NC       3.13039    1.849090    1.182390   1.2880   75.64 -0.1693  0.0610  0.2304  1024.5055  0.154757 -344.014583 -344.006057 -344.005113 -344.047285  31.566 -1734.120494 -1744.768067 -1754.844606 -1614.153323
5619      gdb_5620                  CNc1c[nH]cc1N       3.19551    1.855190    1.191700   1.7949   71.67 -0.1724  0.0601  0.2325   995.9565  0.143834 -360.056066 -360.047631 -360.046687 -360.088826  31.217 -1611.547278 -1621.362774 -1630.846318 -1497.993877
5620      gdb_5621                  CNc1c[nH]cc1O       3.23926    1.869940    1.270500   2.8742   67.36 -0.1840  0.0461  0.2300   948.6135  0.131997 -379.935599 -379.927678 -379.926734 -379.968181  29.468 -1548.224090 -1557.473573 -1566.364120 -1441.296557
5621      gdb_5622                     Cc1cocc1NC       3.15527    1.850780    1.186360   1.8544   71.12 -0.1880  0.0364  0.2244  1007.8373  0.142623 -363.884164 -363.876046 -363.875102 -363.916573  29.854 -1664.552336 -1674.567380 -1684.050923 -1551.138870
5622      gdb_5623                     CNc1cocc1N       3.24116    1.873910    1.202100   1.7551   67.63 -0.1879  0.0418  0.2297   974.4859  0.132060 -379.928422 -379.920556 -379.919612 -379.960505  29.358 -1543.720458 -1553.004454 -1561.895001 -1436.479798
5623      gdb_5624                  Cc1c[nH]cc1OC       3.15138    1.923690    1.212660   2.2277   71.61 -0.1867  0.0561  0.2428   989.7543  0.142317 -363.889676 -363.881315 -363.880371 -363.922436  30.359 -1668.011166 -1677.873725 -1687.357268 -1554.817955
5624      gdb_5625                  COc1c[nH]cc1N       3.24222    1.939600    1.225400   2.1387   67.97 -0.1718  0.0583  0.2300   958.1946  0.131155 -379.932234 -379.923796 -379.922852 -379.965001  30.485 -1546.112523 -1555.037583 -1563.928131 -1439.301078
5625      gdb_5626                  COc1c[nH]cc1O       3.29768    1.936620    1.229640   2.7542   63.73 -0.1852  0.0555  0.2407   938.0712  0.118765 -399.810616 -399.802493 -399.801549 -399.843085  29.408 -1482.067071 -1490.301245 -1498.598796 -1381.806193
5626      gdb_5627                     Cc1cocc1OC       3.17436    1.928570    1.218020   0.9932   67.15 -0.2060  0.0310  0.2369   972.3897  0.130271 -383.758312 -383.750417 -383.749473 -383.790638  28.555 -1597.850012 -1607.116437 -1616.006985 -1491.122026
5627      gdb_5628                     COc1cocc1N       3.27012    1.947770    1.232150   1.7571   63.68 -0.1920  0.0364  0.2285   940.0161  0.119374 -399.801386 -399.793633 -399.792689 -399.833397  28.489 -1476.275163 -1484.741515 -1493.039066 -1375.726886
5628      gdb_5629              c1c(c(c[nH]1)N)CO       3.23236    1.791680    1.163640   1.1702   67.49 -0.1760  0.0610  0.2370   985.5229  0.131530 -379.938743 -379.930341 -379.929397 -379.972246  30.449 -1550.196979 -1559.144629 -1568.035177 -1443.847381
5629      gdb_5630                 c1c(c(co1)N)CO       3.26108    1.795820    1.168870   2.7751   63.19 -0.1946  0.0353  0.2299   968.0586  0.119372 -399.807343 -399.799394 -399.798450 -399.840040  28.743 -1480.013234 -1488.356594 -1496.654146 -1379.895429
5630      gdb_5631           [NH3+]CC1=COC=C1[O-]       3.68385    1.842490    1.282000   3.7261   63.33 -0.1968  0.0251  0.2220   909.0755  0.121193 -399.815353 -399.808341 -399.807397 -399.846481  26.961 -1485.039582 -1493.970917 -1502.268469 -1383.937214
5631      gdb_5632              c1c(c(c[nH]1)O)CO       3.22748    1.782300    1.179280   3.8301   63.46 -0.1938  0.0436  0.2374   963.3630  0.119425 -399.818632 -399.810646 -399.809702 -399.851193  29.339 -1487.097184 -1495.417325 -1503.714877 -1386.894036
5632      gdb_5633                 c1c(c(co1)O)CO       3.30977    1.798450    1.173770   1.8679   59.24 -0.2065  0.0304  0.2369   947.8270  0.106854 -419.684732 -419.677011 -419.676066 -419.717257  27.777 -1415.344667 -1422.942546 -1430.646474 -1321.856494
5633      gdb_5634                     CCn1cccc1C       3.06060    1.916050    1.306550   2.0834   78.55 -0.1907  0.0482  0.2389   990.4250  0.166287 -327.972849 -327.964552 -327.963608 -328.005598  30.901 -1856.536205 -1868.216657 -1878.886193 -1730.221153
5634      gdb_5635                     CCn1cccc1N       3.16471    1.934800    1.337210   1.6226   74.63 -0.1823  0.0546  0.2368   956.1662  0.155307 -344.018043 -344.009711 -344.008767 -344.051178  30.679 -1736.291675 -1747.060985 -1757.137524 -1616.596216
5635      gdb_5636                     CCn1cccc1O       3.30133    1.924500    1.339360   1.2249   70.53 -0.1784  0.0616  0.2400   936.6269  0.142668 -363.897404 -363.889302 -363.888357 -363.930159  29.998 -1672.860555 -1682.885639 -1692.368555 -1559.664207
5636      gdb_5637                     CCn1ccnc1C       3.16065    1.916490    1.319940   3.8212   73.85 -0.2099  0.0359  0.2458   967.1907  0.154956 -344.035469 -344.027302 -344.026358 -344.068408  29.636 -1747.226647 -1758.099495 -1768.176035 -1627.408196
5637      gdb_5638                     CCn1ccnc1O       3.38015    1.930660    1.353830   2.5439   65.93 -0.1999  0.0505  0.2504   914.7260  0.132039 -379.967010 -379.959351 -379.958407 -379.999509  28.137 -1567.934775 -1577.348666 -1586.239213 -1460.955159
5638      gdb_5639                     CCn1cncc1C       3.11737    1.917970    1.313910   4.1150   73.83 -0.2100  0.0355  0.2455   969.0236  0.155161 -344.033343 -344.025221 -344.024276 -344.066095  29.499 -1745.892563 -1756.793649 -1766.869561 -1625.956768
5639      gdb_5640                     CCn1cncc1O       3.39098    1.925810    1.347330   3.3083   66.16 -0.1980  0.0463  0.2443   914.1388  0.131641 -379.956223 -379.948396 -379.947452 -379.988634  28.467 -1561.165836 -1570.474304 -1579.364852 -1454.130998
5640      gdb_5641                 CCn1cc[nH]c1=O       3.40831    1.898170    1.333690   3.4450   66.31 -0.1896  0.0406  0.2302   923.5031  0.131805 -379.984466 -379.976692 -379.975748 -380.017267  28.359 -1578.888573 -1588.230299 -1597.120847 -1472.098463
5641      gdb_5642                   CCN1C=COC1=N       3.50457    1.900050    1.357080   3.0509   67.36 -0.1882  0.0309  0.2191   914.2726  0.131212 -379.946247 -379.938572 -379.937628 -379.978956  28.130 -1554.905806 -1564.309656 -1573.200204 -1448.057966
5642      gdb_5643                    CCn1ccoc1=O       3.50147    1.890410    1.342330   4.6060   62.36 -0.2131  0.0227  0.2358   906.3867  0.119457 -399.855468 -399.848035 -399.847091 -399.888093  26.753 -1510.212105 -1518.879259 -1527.176811 -1410.049119
5643      gdb_5644             c1c2c(c[nH]1)C=CC2       5.07212    2.070830    1.483870   1.7230   74.63 -0.1874  0.0130  0.2005   806.8925  0.122616 -325.569873 -325.563952 -325.563008 -325.599488  24.344 -1604.350378 -1613.967581 -1622.265132 -1502.810636
5644      gdb_5645                c1c2c(co1)C=CC2       5.16811    2.070960    1.492050   1.1442   69.98 -0.2066 -0.0065  0.2001   788.8542  0.110294 -345.436517 -345.430916 -345.429971 -345.465974  22.750 -1532.939226 -1541.868679 -1549.572607 -1438.037902
5645      gdb_5646           c1c2c(c[nH]1)nc[nH]2       5.42000    2.209360    1.569560   3.5581   66.03 -0.1820  0.0161  0.1981   739.6805  0.100057 -357.683451 -357.677689 -357.676745 -357.712892  23.123 -1378.413252 -1386.351869 -1393.463428 -1289.519072
5646      gdb_5647              c1c2c(c[nH]1)ocn2       5.49493    2.244360    1.593500   2.8579   61.47 -0.2041 -0.0020  0.2022   718.6025  0.087943 -377.553237 -377.547906 -377.546962 -377.582420  21.312 -1308.973734 -1316.294254 -1322.812817 -1226.655221
5647      gdb_5648              c1c2c(co1)nc[nH]2       5.53283    2.209750    1.579080   3.4901   61.74 -0.1990 -0.0097  0.1893   722.0280  0.087572 -377.547085 -377.541632 -377.540687 -377.576374  21.566 -1305.113298 -1312.357262 -1318.875198 -1222.861301
5648      gdb_5649                 c1c2c(co1)ocn2       5.60819    2.245300    1.603370   1.0260   57.28 -0.2225 -0.0272  0.1954   701.1534  0.075427 -397.415251 -397.410230 -397.409286 -397.444275  19.772 -1234.657215 -1241.283711 -1247.209278 -1158.976493
5649      gdb_5650               c1c[nH]c2c1CC=C2       5.04105    2.100010    1.496060   1.4583   75.08 -0.1762  0.0035  0.1797   803.2093  0.122356 -325.568480 -325.562523 -325.561579 -325.598141  24.412 -1603.476258 -1613.070870 -1621.368422 -1501.965382
5650      gdb_5651                  c1coc2c1CC=C2       5.11034    2.134460    1.519670   1.0087   70.55 -0.1924 -0.0131  0.1794   781.2602  0.109825 -345.434932 -345.429249 -345.428305 -345.464462  22.957 -1531.944624 -1540.822622 -1548.527177 -1437.089109
5651      gdb_5652             c1[nH]c2c(n1)CC=C2       5.14420    2.159470    1.535350   3.1059   70.11 -0.1912 -0.0070  0.1842   772.7212  0.110963 -341.624969 -341.619236 -341.618292 -341.654507  23.069 -1490.319442 -1499.165437 -1506.869992 -1395.108757
5652      gdb_5653                c1nc2c(o1)C=CC2       5.21099    2.191030    1.557280   1.5811   65.75 -0.2088 -0.0251  0.1837   752.0293  0.098338 -361.491674 -361.486168 -361.485223 -361.521115  21.761 -1418.946569 -1427.046455 -1434.157387 -1330.412579
5653      gdb_5654             c1c[nH]c2c1[nH]cc2       5.25611    2.181070    1.541430   0.0002   70.12 -0.1709  0.0369  0.2078   766.1199  0.111336 -341.631148 -341.625088 -341.624143 -341.660803  24.537 -1494.196820 -1502.837619 -1510.541547 -1399.059553
5654      gdb_5655                c1c[nH]c2c1occ2       5.32847    2.217990    1.566100   2.4236   65.90 -0.1865  0.0173  0.2038   744.2894  0.099139 -361.498103 -361.492469 -361.491524 -361.527511  22.717 -1422.980824 -1431.000389 -1438.111321 -1334.426126
5655      gdb_5656             c1c[nH]c2c1[nH]cn2       5.37227    2.252670    1.587150   1.8271   65.63 -0.1859  0.0229  0.2088   734.6853  0.100279 -357.690778 -357.685074 -357.684130 -357.720199  22.857 -1383.011011 -1390.986023 -1398.097582 -1294.104281
5656      gdb_5657                c1c[nH]c2c1ocn2       5.44656    2.285150    1.609760   1.7223   61.50 -0.2026  0.0002  0.2027   714.2851  0.087839 -377.557247 -377.551846 -377.550902 -377.586527  21.320 -1311.490045 -1318.766639 -1325.285203 -1229.232400
5657      gdb_5658                c1coc2c1[nH]cn2       5.45898    2.293530    1.615000   4.1261   61.38 -0.2027  0.0035  0.2062   712.8901  0.087966 -377.556044 -377.550706 -377.549762 -377.585272  21.141 -1310.735152 -1318.051279 -1324.569843 -1228.444876
5658      gdb_5659           c1[nH]c2c(n1)[nH]cn2       5.49151    2.322520    1.632210   0.0004   61.00 -0.2019  0.0090  0.2108   704.4480  0.089100 -373.747271 -373.741883 -373.740939 -373.776501  21.250 -1269.856705 -1277.140830 -1283.659393 -1187.207495
5659      gdb_5660              c1[nH]c2c(n1)ocn2       5.57876    2.359480    1.658170   2.5917   56.85 -0.2204 -0.0135  0.2069   683.9873  0.076557 -393.611905 -393.606784 -393.605840 -393.641016  19.802 -1197.184261 -1203.747377 -1209.672945 -1121.197941
5660      gdb_5661                   c1coc2c1occ2       5.39952    2.253910    1.590140   0.0000   61.77 -0.2031 -0.0023  0.2008   723.0864  0.086763 -381.362751 -381.357477 -381.356533 -381.391967  21.040 -1350.317164 -1357.674080 -1364.192643 -1268.379549
5661      gdb_5662                   c1coc2c1ocn2       5.53021    2.326300    1.637490   2.0358   57.36 -0.2207 -0.0192  0.2014   692.8929  0.075394 -397.420100 -397.415030 -397.414085 -397.449210  19.710 -1237.700007 -1244.295754 -1250.220694 -1162.073249
5662      gdb_5663                 c1nc2c(o1)nco2       5.66163    2.397460    1.684250   0.0003   52.84 -0.2403 -0.0358  0.2045   663.8171  0.063909 -413.473890 -413.469016 -413.468072 -413.502892  18.438 -1122.849544 -1128.679103 -1134.011674 -1053.532390
5663      gdb_5664               c1c[nH]c2c1C=CC2       5.04375    2.096960    1.494830   2.1382   73.51 -0.1806  0.0120  0.1926   803.7897  0.122426 -325.566552 -325.560589 -325.559645 -325.596248  24.362 -1602.266420 -1611.857268 -1620.154819 -1500.777507
5664      gdb_5665             c1[nH]c2c(n1)C=CC2       5.14020    2.156790    1.533700   3.8345   68.96 -0.1928  0.0023  0.1951   773.6059  0.111088 -341.623467 -341.617731 -341.616787 -341.653046  22.977 -1489.376924 -1498.221036 -1505.925591 -1394.191966
5665      gdb_5666                  c1coc2c1C=CC2       5.11750    2.130310    1.518290   0.3907   68.72 -0.1976 -0.0043  0.1933   781.7285  0.109835 -345.432255 -345.426553 -345.425609 -345.461824  22.966 -1530.264783 -1539.130857 -1546.835413 -1435.433740
5666      gdb_5667                c1nc2c(o1)CC=C2       5.21282    2.186670    1.555320   2.0249   64.33 -0.2112 -0.0152  0.1960   752.8581  0.098406 -361.489494 -361.483973 -361.483029 -361.518980  21.730 -1417.578599 -1425.669073 -1432.780632 -1329.072847
5667      gdb_5668             c1c[nH]c2c1cc[nH]2       5.25840    2.178810    1.540510   3.2982   69.10 -0.1761  0.0489  0.2250   767.0148  0.110597 -341.625447 -341.618991 -341.618047 -341.655651  25.074 -1490.619392 -1499.011697 -1506.716252 -1395.826627
5668      gdb_5669             c1c[nH]c2c1nc[nH]2       5.36215    2.241990    1.580970   5.1094   64.92 -0.1877  0.0338  0.2215   737.0968  0.099479 -357.681193 -357.675129 -357.674184 -357.711056  23.473 -1376.996337 -1384.745446 -1391.856378 -1288.366966
5669      gdb_5670                c1c[nH]c2c1cco2       5.33483    2.222770    1.569030   1.3674   64.62 -0.1916  0.0307  0.2223   743.9537  0.098838 -361.495140 -361.489405 -361.488460 -361.524647  22.950 -1421.121515 -1429.077701 -1436.188633 -1332.628941
5670      gdb_5671                c1c[nH]c2c1nco2       5.43705    2.282150    1.607440   3.2796   60.52 -0.2049  0.0111  0.2159   715.4535  0.087395 -377.550678 -377.545130 -377.544186 -377.580110  21.673 -1307.367938 -1314.552289 -1321.070852 -1225.205675
5671      gdb_5672           c1[nH]c2c(n1)nc[nH]2       5.48286    2.312600    1.626550   6.9303   60.72 -0.2022  0.0194  0.2216   706.8191  0.088262 -373.736699 -373.730994 -373.730050 -373.766269  21.920 -1263.222680 -1270.307884 -1276.826448 -1180.786823
5672      gdb_5673                c1coc2c1nc[nH]2       5.43910    2.283410    1.608250   2.8723   60.47 -0.2047  0.0169  0.2215   715.0890  0.087538 -377.548533 -377.543091 -377.542147 -377.577858  21.451 -1306.021932 -1313.272798 -1319.791362 -1223.792525
5673      gdb_5674                   c1coc2c1cco2       5.42357    2.268570    1.599520   1.2890   60.16 -0.2089  0.0154  0.2243   721.1878  0.086649 -381.361684 -381.356370 -381.355426 -381.390932  21.154 -1349.647612 -1356.979427 -1363.497991 -1267.730077
5674      gdb_5675                   c1coc2c1nco2       5.52469    2.326120    1.636910   0.9277   56.10 -0.2235 -0.0038  0.2197   693.6191  0.075132 -397.414827 -397.409699 -397.408755 -397.443987  19.926 -1234.391152 -1240.950503 -1246.876071 -1158.795770
5675      gdb_5676                 c1nc2c(o1)ocn2       5.63394    2.393270    1.679730   2.3240   52.06 -0.2412 -0.0200  0.2211   665.4703  0.063494 -413.467355 -413.462401 -413.461456 -413.496425  18.771 -1118.748773 -1124.528131 -1129.860075 -1049.474290
5676      gdb_5677                c1cc2n(c1)CC=C2       5.09669    2.180530    1.541880   1.8147   75.73 -0.1847 -0.0095  0.1751   785.9229  0.122550 -325.572534 -325.566734 -325.565790 -325.602170  23.542 -1606.020179 -1615.713311 -1624.010862 -1504.493616
5677      gdb_5678                c1c2n(cn1)CC=C2       5.28943    2.179100    1.558350   3.8750   70.57 -0.2032 -0.0213  0.1820   762.9391  0.111501 -341.629269 -341.623701 -341.622757 -341.658777  22.074 -1493.017731 -1501.967264 -1509.671820 -1397.788220
5678      gdb_5679                c1cn2c(n1)C=CC2       5.19044    2.246460    1.583420   3.8467   70.25 -0.2037 -0.0232  0.1805   756.0431  0.111306 -341.631200 -341.625619 -341.624675 -341.660700  22.203 -1494.229451 -1503.170827 -1510.875382 -1398.994920
5679      gdb_5680                c1cc2n(c1)C=CC2       5.09435    2.177280    1.539800   1.5445   74.22 -0.1989 -0.0004  0.1986   787.2227  0.122214 -325.569996 -325.564180 -325.563236 -325.599618  23.747 -1604.427561 -1614.110653 -1622.408204 -1502.892213
5680      gdb_5681                c1cn2c(n1)CC=C2       5.19586    2.242040    1.581480   3.3086   68.91 -0.2137 -0.0133  0.2004   757.0818  0.110850 -341.628479 -341.622858 -341.621914 -341.657986  22.494 -1492.521999 -1501.438274 -1509.142830 -1397.291861
5681      gdb_5682                c1c2n(cn1)C=CC2       5.28887    2.175790    1.556360   3.7663   69.24 -0.2162 -0.0142  0.2020   764.1610  0.111178 -341.626448 -341.620866 -341.619921 -341.655955  22.251 -1491.247528 -1500.188276 -1507.892204 -1396.017390
5682      gdb_5683                c1cn2ccnc2[nH]1       5.43074    2.332110    1.631500   3.4998   64.60 -0.1954  0.0257  0.2211   721.1880  0.099662 -357.687729 -357.682060 -357.681116 -357.717151  22.588 -1381.097736 -1389.094710 -1396.206270 -1292.191633
5683      gdb_5684                   c1cn2ccoc2n1       5.51022    2.374820    1.659570   4.1656   60.29 -0.2208  0.0020  0.2228   700.1568  0.087460 -377.552840 -377.547608 -377.546664 -377.581994  20.746 -1308.724613 -1316.107256 -1322.625820 -1226.387902
5684      gdb_5685                c1c[nH]c2c1CCC2       4.55853    1.982020    1.424820   1.7476   74.85 -0.1876  0.0504  0.2380   867.8053  0.146466 -326.773526 -326.767069 -326.766125 -326.803911  25.784 -1731.801848 -1742.859812 -1752.343355 -1617.374327
5685      gdb_5686                   c1coc2c1CCC2       4.60866    2.012800    1.443740   0.7860   70.50 -0.2053  0.0249  0.2303   846.2368  0.133980 -346.641032 -346.634821 -346.633877 -346.671367  24.352 -1660.931609 -1671.255387 -1680.145935 -1553.210277
5686      gdb_5687              c1[nH]c2c(n1)CCC2       4.62960    2.036720    1.458270   3.4956   70.44 -0.2039  0.0349  0.2388   837.5649  0.135161 -342.831720 -342.825470 -342.824526 -342.862050  24.421 -1619.714936 -1630.013613 -1638.904161 -1511.630275
5687      gdb_5688                 c1nc2c(o1)CCC2       4.67512    2.065460    1.475500   1.8800   66.19 -0.2241  0.0071  0.2312   817.2307  0.122603 -362.699722 -362.693659 -362.692715 -362.730082  23.133 -1549.155941 -1558.683410 -1566.980962 -1447.827670
5688      gdb_5689                c1c[nH]c2c1NCC2       4.71865    2.036050    1.459320   1.9035   71.48 -0.1642  0.0492  0.2134   834.3308  0.135056 -342.807769 -342.801406 -342.800462 -342.837974  25.371 -1604.685468 -1614.913237 -1623.803784 -1496.522369
5689      gdb_5690                   c1coc2c1NCC2       4.76632    2.068280    1.478930   1.3702   67.24 -0.1808  0.0239  0.2047   812.8873  0.122659 -362.674443 -362.668387 -362.667443 -362.704517  23.816 -1533.293141 -1542.825003 -1551.122554 -1431.785403
5690      gdb_5691              c1[nH]c2c(n1)NCC2       4.80608    2.099330    1.499300   3.5260   67.16 -0.1746  0.0333  0.2079   802.7028  0.123839 -358.867811 -358.861699 -358.860754 -358.897885  23.914 -1493.758192 -1503.254285 -1511.551209 -1391.890263
5691      gdb_5692                 c1nc2c(o1)CCN2       4.85032    2.129520    1.517470   2.1619   62.99 -0.1926  0.0054  0.1981   782.4137  0.111306 -378.734431 -378.728549 -378.727605 -378.764434  22.559 -1422.331980 -1431.083848 -1438.788403 -1327.157062
5692      gdb_5693                c1c[nH]c2c1CCN2       4.68054    2.039360    1.459860   1.5286   71.09 -0.1700  0.0552  0.2252   835.0856  0.134989 -342.808753 -342.802358 -342.801414 -342.839049  25.394 -1605.302936 -1615.510625 -1624.401173 -1497.196941
5693      gdb_5694                   c1coc2c1CCN2       4.77697    2.074930    1.481680   1.5175   67.28 -0.1758  0.0367  0.2126   812.4951  0.122559 -362.677774 -362.671658 -362.670714 -362.707919  23.979 -1535.383374 -1544.877585 -1553.175136 -1433.920188
5694      gdb_5695                 c1nc2c(o1)NCC2       4.84092    2.130190    1.514600   2.5241   63.24 -0.1918  0.0164  0.2082   783.6682  0.111105 -378.734622 -378.728675 -378.727731 -378.764730  22.765 -1422.451834 -1431.162914 -1438.867469 -1327.342805
5695      gdb_5696                c1c[nH]c2c1CCO2       4.78009    2.078250    1.478230   0.5987   66.78 -0.1708  0.0611  0.2318   812.6976  0.122134 -362.685924 -362.679511 -362.678567 -362.716465  24.729 -1540.497572 -1549.805413 -1558.102964 -1439.282880
5696      gdb_5697              c1[nH]c2c(n1)CCO2       4.84445    2.134460    1.510870   2.4206   62.71 -0.1858  0.0418  0.2275   783.7113  0.110725 -378.740942 -378.734721 -378.733776 -378.771680  23.345 -1426.417691 -1434.956833 -1442.660761 -1331.703992
5697      gdb_5698                c1c[nH]c2c1OCC2       4.77607    2.074470    1.477910   2.9135   67.35 -0.1757  0.0430  0.2187   812.2066  0.122238 -362.683894 -362.677562 -362.676618 -362.714264  24.551 -1539.223729 -1548.582398 -1556.879949 -1437.901733
5698      gdb_5699                   c1coc2c1OCC2       4.81756    2.105480    1.495450   0.8704   63.19 -0.1923  0.0178  0.2101   791.7899  0.109772 -382.549320 -382.543257 -382.542313 -382.579705  23.022 -1467.048271 -1475.687187 -1483.391743 -1372.473252
5699      gdb_5700              c1[nH]c2c(n1)OCC2       4.86809    2.142140    1.519790   4.7455   62.98 -0.1883  0.0258  0.2141   780.7420  0.111059 -378.743335 -378.737249 -378.736305 -378.773628  23.039 -1427.919320 -1436.543176 -1444.247732 -1332.926380
5700      gdb_5701                 c1nc2c(o1)CCO2       4.90592    2.171410    1.536120   2.8712   58.91 -0.2065 -0.0021  0.2045   761.3428  0.098458 -398.608563 -398.602658 -398.601714 -398.639002  21.714 -1355.619615 -1363.468498 -1370.580057 -1267.455856
5701      gdb_5702                   c1coc2c1CCO2       4.84133    2.118520    1.502650   2.0086   62.67 -0.1871  0.0343  0.2214   790.3707  0.109773 -382.553606 -382.547465 -382.546521 -382.584274  23.129 -1469.737775 -1478.327745 -1486.032301 -1375.340341
5702      gdb_5703                 c1nc2c(o1)OCC2       4.89945    2.173600    1.534600   1.7415   58.73 -0.2038  0.0127  0.2165   762.2774  0.098228 -398.608832 -398.602825 -398.601881 -398.639818  21.954 -1355.788415 -1363.573292 -1370.684851 -1267.967903
5703      gdb_5704                 c1nc2c(o1)CNC2       4.87527    2.080720    1.489830   1.7993   62.59 -0.2194  0.0020  0.2214   790.7927  0.111012 -378.730430 -378.724310 -378.723366 -378.761172  22.646 -1419.821316 -1428.423837 -1436.128393 -1325.110128
5704      gdb_5705                c1c[nH]c2c1OCO2       5.05115    2.171840    1.542830   1.9521   59.51 -0.1711  0.0434  0.2144   755.5589  0.097938 -398.591428 -398.585338 -398.584394 -398.621443  23.398 -1344.867249 -1352.600042 -1359.711602 -1256.437425
5705      gdb_5706                   c1coc2c1OCO2       5.10998    2.209800    1.565700   0.7398   55.49 -0.1858  0.0180  0.2037   734.6389  0.085442 -418.455452 -418.449636 -418.448691 -418.485382  21.911 -1271.812023 -1278.828201 -1285.346137 -1190.066426
5706      gdb_5707              c1[nH]c2c(n1)OCO2       5.14020    2.239120    1.583570   3.6108   55.37 -0.1829  0.0244  0.2073   725.7795  0.086527 -414.646401 -414.640527 -414.639582 -414.676340  22.028 -1230.759130 -1237.738285 -1244.256221 -1148.658990
5707      gdb_5708                 c1nc2c(o1)OCO2       5.19241    2.276580    1.605710   1.6025   51.59 -0.1996 -0.0050  0.1946   705.6999  0.073847 -434.509703 -434.504034 -434.503090 -434.539600  20.761 -1157.250843 -1163.470084 -1169.395652 -1081.861912
5708      gdb_5709                c1c[nH]c2c1COC2       4.89387    1.993600    1.442170   2.7315   67.42 -0.1991  0.0411  0.2401   822.2255  0.122197 -362.684717 -362.678336 -362.677391 -362.715354  24.257 -1539.740169 -1549.068090 -1557.365014 -1438.585718
5709      gdb_5710              c1[nH]c2c(n1)COC2       4.98397    2.048690    1.478880   3.8472   63.25 -0.2152  0.0242  0.2393   791.6592  0.110862 -378.740848 -378.734716 -378.733772 -378.771284  22.896 -1426.358705 -1434.953696 -1442.658251 -1331.455499
5710      gdb_5711                   c1coc2c1COC2       4.95607    2.025130    1.464130   1.4358   63.27 -0.2170  0.0138  0.2308   800.1599  0.109712 -382.550085 -382.544008 -382.543064 -382.580479  22.819 -1467.528315 -1476.158447 -1483.863002 -1372.958944
5711      gdb_5712                 c1nc2c(o1)COC2       5.04304    2.077650    1.499230   1.3613   59.17 -0.2348 -0.0055  0.2293   770.8476  0.098295 -398.606351 -398.600467 -398.599523 -398.636603  21.612 -1354.231565 -1362.093626 -1369.205185 -1265.950462
5712      gdb_5713              c1c2c(c[nH]1)CCC2       4.60286    1.953530    1.419860   1.4950   74.65 -0.1960  0.0456  0.2416   869.3886  0.146502 -326.774105 -326.767717 -326.766773 -326.804326  25.858 -1732.165176 -1743.266438 -1752.749981 -1617.634743
5713      gdb_5714              c1c2c(c[nH]1)NCC2       4.77131    2.004810    1.450800   1.4716   71.36 -0.1704  0.0509  0.2213   837.2971  0.134957 -342.811365 -342.804962 -342.804018 -342.841539  25.673 -1606.941990 -1617.144659 -1626.035206 -1498.759438
5714      gdb_5715              c1c2c(c[nH]1)OCC2       4.83676    2.042070    1.468210   1.9328   67.19 -0.1852  0.0448  0.2300   815.4200  0.122293 -362.688040 -362.681722 -362.680778 -362.718346  24.678 -1541.825381 -1551.192835 -1559.490387 -1440.463225
5715      gdb_5716                 c1c2c(co1)CCC2       4.68150    1.953060    1.428280   1.2248   70.01 -0.2140  0.0203  0.2343   850.6709  0.134099 -346.641374 -346.635287 -346.634343 -346.671450  24.351 -1661.146217 -1671.547807 -1680.438354 -1553.262360
5716      gdb_5717                 c1c2c(co1)NCC2       4.86320    2.003740    1.458850   1.9832   66.93 -0.1900  0.0278  0.2178   818.9595  0.122762 -362.679545 -362.673547 -362.672603 -362.709469  23.992 -1536.494692 -1546.062949 -1554.360501 -1434.892827
5717      gdb_5718                 c1c2c(co1)OCC2       4.92758    2.040780    1.475360   2.0987   62.88 -0.2061  0.0200  0.2261   797.6458  0.110086 -382.554776 -382.548852 -382.547908 -382.584890  22.949 -1470.471960 -1479.198100 -1486.902656 -1375.726886
5718      gdb_5719              c1c2c(c[nH]1)OCO2       5.11329    2.133060    1.526980   1.7279   59.79 -0.1928  0.0429  0.2357   760.2548  0.098158 -398.599994 -398.593919 -398.592975 -398.630022  23.318 -1350.242491 -1357.984697 -1365.096256 -1261.820825
5719      gdb_5720                 c1c2c(co1)OCO2       5.21850    2.130760    1.532490   1.1211   55.69 -0.2199  0.0224  0.2423   743.4522  0.085962 -418.466457 -418.460767 -418.459822 -418.496387  21.549 -1278.717760 -1285.813004 -1292.330940 -1196.972162
5720      gdb_5721              c1c2c(c[nH]1)COC2       4.94170    1.964070    1.430980   3.3571   67.31 -0.2081  0.0358  0.2439   825.5561  0.122156 -362.687351 -362.680898 -362.679954 -362.718831  24.292 -1541.393027 -1550.675768 -1558.973319 -1440.767567
5721      gdb_5722                 c1c2c(co1)COC2       5.03839    1.962450    1.440250   0.6859   62.83 -0.2269  0.0094  0.2363   806.8600  0.109837 -382.552788 -382.546734 -382.545790 -382.583305  22.796 -1469.224472 -1477.869036 -1485.573592 -1374.732284
5722      gdb_5723                 c1cc2n(c1)CCC2       4.63723    2.054820    1.474750   2.1730   74.86 -0.1915  0.0525  0.2440   847.0323  0.146537 -326.777356 -326.771076 -326.770132 -326.807616  25.051 -1734.205208 -1745.374240 -1754.857784 -1619.699248
5723      gdb_5724                 c1cc2n(c1)CCN2       4.76741    2.110020    1.505910   2.7455   71.10 -0.1768  0.0542  0.2311   816.4347  0.134968 -342.813080 -342.806828 -342.805883 -342.843352  24.694 -1608.018168 -1618.315591 -1627.205511 -1499.897112
5724      gdb_5725                 c1cc2n(c1)CCO2       4.86451    2.151560    1.528880   2.9176   67.10 -0.1811  0.0515  0.2326   793.3102  0.122294 -362.689234 -362.683111 -362.682167 -362.719442  23.795 -1542.574627 -1552.064445 -1560.361997 -1441.150975
5725      gdb_5726                 c1cn2c(n1)CCC2       4.71135    2.112760    1.509670   3.8377   70.03 -0.2107  0.0405  0.2512   817.5290  0.135316 -342.837633 -342.831537 -342.830593 -342.867819  23.760 -1623.425396 -1633.820710 -1642.711258 -1515.250375
5726      gdb_5727                 c1cn2c(n1)OCC2       4.95547    2.220700    1.570170   4.9028   62.18 -0.2027  0.0402  0.2429   763.4547  0.111194 -378.751479 -378.745556 -378.744612 -378.781634  22.355 -1433.029753 -1441.755893 -1449.460449 -1337.950217
5727      gdb_5728                 c1c2n(cn1)CCC2       4.79124    2.052470    1.489850   4.2875   69.94 -0.2110  0.0390  0.2500   823.7298  0.135528 -342.834686 -342.828633 -342.827689 -342.864828  23.611 -1621.576127 -1631.998424 -1640.888972 -1513.373495
5728      gdb_5729                 c1c2n(cn1)CCO2       5.03772    2.146820    1.543160   4.7956   62.62 -0.2005  0.0355  0.2360   770.9926  0.111232 -378.744723 -378.738841 -378.737896 -378.774802  22.316 -1428.790302 -1437.542170 -1445.246098 -1333.663075
5729      gdb_5730                 N=C1OC=C2CCN12       4.08569    2.227780    1.484720   3.8229   65.35 -0.1917  0.0233  0.2150   801.4907  0.109253 -378.702383 -378.696072 -378.695128 -378.732869  24.132 -1402.221571 -1410.704238 -1418.408793 -1307.349741
5730      gdb_5731           c1c2n(c(=O)[nH]1)CC2       4.03200    2.191850    1.446680   4.2372   64.27 -0.1864  0.0414  0.2278   811.3290  0.109637 -378.740893 -378.734218 -378.733274 -378.772787  24.496 -1426.386943 -1434.641196 -1442.345752 -1332.398645
5731      gdb_5732              c1c2n(c(=O)o1)CC2       4.14064    2.202370    1.466470   5.5337   60.25 -0.2101  0.0210  0.2312   791.0260  0.097300 -398.610750 -398.604489 -398.603545 -398.641918  22.955 -1356.991978 -1364.617467 -1371.729026 -1269.285672
5732      gdb_5733                   Cc1ccn2c1CC2       3.80096    2.045530    1.364090   1.8837   76.92 -0.1918  0.0584  0.2502   909.9837  0.143786 -326.734122 -326.726700 -326.725755 -326.766628  27.185 -1707.075484 -1717.527901 -1727.010817 -1593.978909
5733      gdb_5734                 Cc1c2n(cn1)CC2       4.03210    2.031720    1.386360   3.7455   72.56 -0.2067  0.0442  0.2508   884.6462  0.132692 -342.793927 -342.786854 -342.785910 -342.825590  25.827 -1595.999488 -1605.781726 -1614.672273 -1488.751297
5734      gdb_5735                 c1cn2c(c1N)CC2       3.88315    2.073870    1.382170   1.5633   73.47 -0.1696  0.0535  0.2231   875.8369  0.133094 -342.776524 -342.769355 -342.768411 -342.808130  26.939 -1585.078949 -1594.800946 -1603.691493 -1477.794990
5735      gdb_5736                 c1nc(c2n1CC2)N       4.16177    2.047840    1.400020   3.3285   69.26 -0.1792  0.0442  0.2234   852.7997  0.122141 -358.840226 -358.833431 -358.832487 -358.871273  25.470 -1476.448356 -1485.515861 -1493.813412 -1375.190994
5736      gdb_5737                 c1cn2c(c1O)CC2       3.93917    2.069560    1.380630   1.4328   69.19 -0.1808  0.0544  0.2351   857.1815  0.120425 -362.654437 -362.647394 -362.646450 -362.686960  26.065 -1520.739196 -1529.651706 -1537.949258 -1420.768227
5737      gdb_5738                 c1nc(c2n1CC2)O       4.22812    2.054760    1.407490   3.0721   64.94 -0.1923  0.0381  0.2303   830.5322  0.109916 -378.720911 -378.714506 -378.713561 -378.751532  24.231 -1413.848058 -1422.271739 -1429.975667 -1319.060941
5738      gdb_5739                   Cc1ccc2n1CC2       3.71512    2.132920    1.390600   2.0193   76.98 -0.1869  0.0563  0.2432   895.0999  0.143883 -326.736512 -326.729195 -326.728251 -326.768510  27.069 -1708.575230 -1719.093536 -1728.577079 -1595.159881
5739      gdb_5740                 c1cc(n2c1CC2)N       3.78676    2.167150    1.413250   1.5784   73.19 -0.1717  0.0576  0.2292   861.4064  0.133153 -342.779527 -342.772415 -342.771470 -342.810991  26.753 -1586.963358 -1596.721123 -1605.611043 -1479.590293
5740      gdb_5741                 c1cc(n2c1CC2)O       3.83626    2.180690    1.419770   0.8806   68.84 -0.1755  0.0612  0.2367   839.2757  0.120590 -362.657494 -362.650607 -362.649663 -362.688691  25.930 -1522.657491 -1531.667893 -1539.965444 -1421.854445
5741      gdb_5742               c1c(n2c(n1)CC2)O       3.98475    2.182580    1.439350   2.7631   64.23 -0.1941  0.0481  0.2422   816.2041  0.109233 -378.714755 -378.708059 -378.707115 -378.745943  24.672 -1409.985113 -1418.226188 -1425.930744 -1315.553793
5742      gdb_5743               c1c2n(c(n1)O)CC2       4.10328    2.154420    1.438500   2.6559   64.35 -0.1957  0.0585  0.2542   816.2603  0.109978 -378.723978 -378.717550 -378.716606 -378.754766  24.150 -1415.772628 -1424.181876 -1431.886432 -1321.090305
5743      gdb_5744                 CC1CC2=CC=CN12       4.67824    1.828610    1.413060   2.2364   75.73 -0.1943  0.0549  0.2493   895.5697  0.144192 -326.735993 -326.729042 -326.728098 -326.767288  26.810 -1708.249553 -1718.997527 -1728.481071 -1594.393065
5744      gdb_5745                 CC1CC2=CN=CN12       4.79633    1.830830    1.431560   4.2829   71.10 -0.2134  0.0425  0.2560   870.7830  0.133150 -342.792718 -342.786031 -342.785087 -342.823667  25.375 -1595.240830 -1605.265286 -1614.155833 -1487.544597
5745      gdb_5746                 CC1CC2=NC=CN12       4.83445    1.846930    1.437480   3.9941   70.86 -0.2137  0.0427  0.2564   868.9411  0.132853 -342.794216 -342.787452 -342.786508 -342.825408  25.568 -1596.180838 -1606.156976 -1615.047524 -1488.637091
5746      gdb_5747                 CC1CN2C=CC=C12       4.74351    1.779070    1.397740   2.0430   75.97 -0.1953  0.0540  0.2493   905.9787  0.144342 -326.732943 -326.725944 -326.724999 -326.764333  26.739 -1706.335650 -1717.053504 -1726.536420 -1592.538776
5747      gdb_5748                 CC1CN2C=CN=C12       4.76014    1.844280    1.439690   3.6513   71.08 -0.2144  0.0422  0.2566   872.1266  0.133005 -342.791166 -342.784336 -342.783392 -342.822500  25.497 -1594.266936 -1604.201658 -1613.092206 -1486.812294
5748      gdb_5749                 CC1CN2C=NC=C12       4.89414    1.777340    1.409360   4.1007   71.34 -0.2146  0.0407  0.2553   882.7080  0.133301 -342.789618 -342.782898 -342.781954 -342.820609  25.311 -1593.295552 -1603.299300 -1612.189848 -1485.625675
5749      gdb_5750                 OC1CN2C=CC=C12       4.93564    1.778270    1.393670   1.4728   68.91 -0.2081  0.0342  0.2422   861.0618  0.121047 -362.657305 -362.650705 -362.649760 -362.688177  25.322 -1522.538892 -1531.729389 -1540.026313 -1421.531906
5750      gdb_5751                 OC1CN2C=CN=C12       4.99484    1.832250    1.428510   3.4715   64.12 -0.2262  0.0205  0.2467   830.6101  0.109592 -378.713593 -378.707141 -378.706196 -378.744402  24.153 -1409.255947 -1417.650135 -1425.354063 -1314.586802
5751      gdb_5752                 OC1CN2C=NC=C12       5.08440    1.778380    1.405830   2.8576   64.19 -0.2271  0.0235  0.2506   837.8241  0.109882 -378.713001 -378.706624 -378.705679 -378.743680  23.961 -1408.884462 -1417.325713 -1425.029641 -1314.133740
5752      gdb_5753               C1C2C1C1=CC=CN21       5.27197    2.117130    1.763980   1.8230   71.44 -0.1987  0.0218  0.2205   748.0764  0.121780 -325.492258 -325.486594 -325.485649 -325.521764  23.277 -1555.646267 -1565.424739 -1573.721663 -1454.038127
5753      gdb_5754               C1C2C1C1=CN=CN21       5.67033    2.065240    1.733970   3.9886   67.08 -0.2166  0.0144  0.2309   736.7453  0.110426 -341.547911 -341.542368 -341.541424 -341.577471  22.079 -1441.964854 -1450.930075 -1458.634630 -1346.767973
5754      gdb_5755               C1C2C1C1=NC=CN21       5.37230    2.182840    1.824380   3.4814   66.34 -0.2185  0.0060  0.2246   717.1098  0.110351 -341.549408 -341.543922 -341.542978 -341.578812  22.055 -1442.904235 -1451.905224 -1459.609779 -1347.609463
5755      gdb_5756              c1cc([nH]c1)C2CC2       5.69187    1.422890    1.217180   1.8349   75.12 -0.1941  0.0446  0.2388   999.6328  0.144735 -326.750663 -326.743599 -326.742655 -326.782585  27.217 -1717.455110 -1728.132176 -1737.615719 -1603.992070
5756      gdb_5757                 c1cc(oc1)C2CC2       5.89958    1.463850    1.292670   0.4695   72.51 -0.2036  0.0218  0.2254   954.3808  0.132167 -346.622079 -346.615320 -346.614375 -346.653430  25.897 -1649.038431 -1659.018334 -1667.908254 -1541.954648
5757      gdb_5758              c1c([nH]cn1)C2CC2       5.89544    1.421200    1.227080   3.7549   70.65 -0.2139  0.0312  0.2451   976.1210  0.133571 -342.810008 -342.803178 -342.802234 -342.841728  25.761 -1606.090460 -1616.025183 -1624.915730 -1498.878038
5758      gdb_5759                 c1c(ocn1)C2CC2       6.15020    1.456050    1.298050   2.2922   68.09 -0.2243  0.0057  0.2300   933.1164  0.120937 -362.682535 -362.675961 -362.675017 -362.713812  24.556 -1538.370944 -1547.577756 -1555.875308 -1437.618099
5759      gdb_5760              c1cnc([nH]1)C2CC2       6.00521    1.445020    1.282320   3.2875   71.89 -0.2058  0.0375  0.2433   958.1749  0.133400 -342.814524 -342.807684 -342.806739 -342.846302  25.939 -1608.924291 -1618.852738 -1627.742658 -1501.748264
5760      gdb_5761                 c1coc(n1)C2CC2       6.12692    1.462830    1.301730   1.1129   68.01 -0.2258  0.0101  0.2359   935.5998  0.120854 -362.685160 -362.678548 -362.677604 -362.716769  24.613 -1540.018155 -1549.201122 -1557.498673 -1439.473643
5761      gdb_5762              c1cc([nH]c1)N2CC2       5.88905    1.510220    1.284090   1.7436   72.30 -0.1812  0.0516  0.2328   942.5965  0.132812 -342.784262 -342.777358 -342.776414 -342.815749  26.485 -1589.934614 -1599.822900 -1608.713448 -1482.575981
5762      gdb_5763                 c1cc(oc1)N2CC2       6.05190    1.550120    1.365370   0.8894   68.88 -0.2099  0.0186  0.2285   900.2022  0.120237 -362.654322 -362.647717 -362.646773 -362.685740  24.959 -1520.667033 -1529.854392 -1538.151943 -1420.002666
5763      gdb_5764                 c1c(ocn1)N2CC2       6.31181    1.541170    1.371140   2.7384   64.54 -0.2319  0.0021  0.2340   879.5938  0.108991 -378.713958 -378.707540 -378.706595 -378.745250  23.638 -1409.484988 -1417.900511 -1425.604439 -1315.118929
5764      gdb_5765              c1cnc([nH]1)N2CC2       6.14185    1.544630    1.359860   2.0897   67.95 -0.2103  0.0370  0.2473   899.6275  0.121667 -358.850198 -358.843533 -358.842589 -358.882384  24.888 -1482.705876 -1491.854957 -1500.152508 -1382.163246
5765      gdb_5766                 c1coc(n1)N2CC2       6.15645    1.611570    1.360270   1.5527   64.38 -0.2171  0.0148  0.2319   876.2161  0.109217 -378.719135 -378.712723 -378.711779 -378.750291  23.619 -1412.733602 -1421.152890 -1428.857446 -1318.282202
5766      gdb_5767                 C1NC1C1=CC=CN1       5.96203    1.399960    1.225210   3.2071   72.60 -0.1915  0.0423  0.2338   981.4739  0.133388 -342.789384 -342.782445 -342.781501 -342.821102  26.365 -1593.148715 -1603.015039 -1611.905586 -1485.935037
5767      gdb_5768                 C1NC1C1=CC=CO1       6.10144    1.458640    1.284600   1.7547   69.13 -0.2108  0.0152  0.2260   939.1387  0.120961 -362.659004 -362.652391 -362.651447 -362.690291  24.881 -1523.605030 -1532.787369 -1541.084920 -1422.858460
5768      gdb_5769                 C1NC1C1=CN=CN1       6.14772    1.408240    1.235610   5.0782   67.95 -0.2115  0.0290  0.2404   956.2630  0.122291 -358.848126 -358.841453 -358.840509 -358.879539  24.855 -1481.405677 -1490.549738 -1498.847290 -1380.377983
5769      gdb_5770                 C1NC1C1=CN=CO1       6.36739    1.452930    1.291830   2.7714   64.61 -0.2319 -0.0002  0.2316   916.8478  0.109751 -378.719243 -378.712821 -378.711877 -378.750420  23.536 -1412.801373 -1421.214386 -1428.918942 -1318.363151
5770      gdb_5771                 C1NC1C1=NC=CN1       6.07745    1.491180    1.302740   2.8484   67.79 -0.2106  0.0312  0.2418   923.5056  0.122468 -358.855563 -358.849028 -358.848084 -358.886564  24.724 -1486.072461 -1495.303119 -1503.600670 -1384.786234
5771      gdb_5772                 C1NC1C1=NC=CO1       6.28326    1.468150    1.292800   2.2006   64.34 -0.2353 -0.0002  0.2351   919.0024  0.109502 -378.719826 -378.713340 -378.712396 -378.751380  23.672 -1413.167211 -1421.540063 -1429.244619 -1318.965560
5772      gdb_5773                 C1OC1C1=CC=CN1       6.14253    1.398000    1.230480   2.9397   69.06 -0.2004  0.0306  0.2310   960.9390  0.120579 -362.671149 -362.664319 -362.663375 -362.702821  25.555 -1531.226126 -1540.272296 -1548.569848 -1430.721148
5773      gdb_5774                 C1OC1C1=CC=CO1       6.20685    1.471820    1.290080   1.9942   65.28 -0.2222  0.0016  0.2238   916.6158  0.108252 -382.540890 -382.534407 -382.533462 -382.572035  24.036 -1461.758370 -1470.133733 -1477.837661 -1367.660258
5774      gdb_5775                 C1OC1C1=CN=CN1       6.32267    1.408680    1.243160   4.4703   64.33 -0.2204  0.0187  0.2391   934.8601  0.109371 -378.729081 -378.722486 -378.721542 -378.760537  24.099 -1418.974807 -1427.279261 -1434.983816 -1324.711660
5775      gdb_5776                 C1OC1C1=CN=CO1       6.48308    1.465540    1.296870   1.9520   60.77 -0.2448 -0.0138  0.2310   894.6878  0.096989 -398.600314 -398.594014 -398.593070 -398.631367  22.715 -1350.443294 -1358.044310 -1365.155870 -1262.664825
5776      gdb_5777                 C1OC1C1=NC=CN1       6.20861    1.501300    1.310230   2.4599   64.09 -0.2205  0.0176  0.2381   901.4091  0.109561 -378.735095 -378.728637 -378.727693 -378.766074  24.000 -1422.748646 -1431.139069 -1438.843624 -1328.186177
5777      gdb_5778                 C1OC1C1=NC=CO1       6.42446    1.476290    1.300090   2.2256   60.68 -0.2447 -0.0136  0.2311   897.0049  0.096753 -398.600315 -398.593953 -398.593009 -398.631705  22.845 -1350.443921 -1358.006032 -1365.117592 -1262.876923
5778      gdb_5779                c1c[nH]cc1C2CC2       5.85840    1.356790    1.207110   1.6766   74.94 -0.1932  0.0459  0.2392  1014.5104  0.144536 -326.747922 -326.740796 -326.739852 -326.780340  27.469 -1715.735108 -1726.373268 -1735.856811 -1602.583312
5779      gdb_5780              c1c(nc[nH]1)C2CC2       6.01902    1.390780    1.240840   3.2198   70.88 -0.2071  0.0326  0.2397   979.8597  0.133192 -342.809847 -342.802954 -342.802010 -342.842138  26.067 -1605.989431 -1615.884621 -1624.775168 -1499.135316
5780      gdb_5781                   c1cocc1C2CC2       5.83824    1.385320    1.202010   0.8292   70.05 -0.2178  0.0232  0.2410   993.8162  0.132204 -346.615959 -346.609148 -346.608204 -346.647718  25.875 -1645.198076 -1655.145349 -1664.035896 -1538.370316
5781      gdb_5782                 c1c(nco1)C2CC2       6.02861    1.414290    1.240910   1.3152   66.14 -0.2336  0.0064  0.2400   959.1107  0.120811 -362.678772 -362.672133 -362.671189 -362.710577  24.635 -1536.009628 -1545.175652 -1553.473203 -1435.588107
5782      gdb_5783                c1c[nH]cc1N2CC2       5.87243    1.492560    1.256140   2.1751   71.75 -0.1830  0.0500  0.2331   951.7924  0.132690 -342.781207 -342.774261 -342.773317 -342.812699  26.648 -1588.017574 -1597.879505 -1606.770052 -1480.662079
5783      gdb_5784              c1c(nc[nH]1)N2CC2       6.17290    1.517520    1.345220   2.8809   67.92 -0.2137  0.0322  0.2459   905.4772  0.121605 -358.846230 -358.839611 -358.838667 -358.877701  24.964 -1480.215920 -1489.393867 -1497.691418 -1379.224621
5784      gdb_5785                   c1cocc1N2CC2       6.00272    1.488760    1.260080   1.4343   67.46 -0.2028  0.0236  0.2264   934.6942  0.120372 -362.648926 -362.642320 -362.641376 -362.680110  25.020 -1517.280994 -1526.467726 -1534.765277 -1416.469791
5785      gdb_5786                 c1c(nco1)N2CC2       6.30481    1.513680    1.348360   0.2887   63.61 -0.2357  0.0029  0.2386   888.5019  0.109112 -378.714238 -378.707859 -378.706915 -378.745486  23.598 -1409.660690 -1418.100687 -1425.805242 -1315.267022
5786      gdb_5787                 C1NC1C1=CNC=C1       5.96198    1.383960    1.213500   0.7409   71.50 -0.1963  0.0498  0.2461   986.7475  0.133549 -342.789536 -342.782648 -342.781704 -342.821022  26.362 -1593.244096 -1603.142423 -1612.032970 -1485.884836
5787      gdb_5788                 C1NC1C1=CNC=N1       6.13590    1.419960    1.249550   1.9865   67.36 -0.2115  0.0349  0.2465   951.3631  0.122238 -358.851278 -358.844632 -358.843688 -358.882568  24.960 -1483.383585 -1492.544589 -1500.842141 -1382.278708
5788      gdb_5789                 C1NC1C1=COC=C1       6.06541    1.387930    1.218610   2.1030   66.99 -0.2156  0.0225  0.2381   967.7657  0.121090 -362.656657 -362.650050 -362.649106 -362.687948  24.862 -1522.132266 -1531.318370 -1539.615922 -1421.388206
5789      gdb_5790                 C1NC1C1=COC=N1       6.24431    1.422180    1.253560   0.9236   62.89 -0.2333  0.0055  0.2387   933.4275  0.109708 -378.719602 -378.713176 -378.712232 -378.750800  23.610 -1413.026649 -1421.437152 -1429.141707 -1318.601604
5790      gdb_5791                 C1OC1C1=CNC=C1       6.09735    1.393400    1.221880   2.3960   67.71 -0.2051  0.0396  0.2447   962.9126  0.120759 -362.671851 -362.665080 -362.664136 -362.703224  25.540 -1531.666638 -1540.749831 -1549.047382 -1430.974034
5791      gdb_5792                 C1OC1C1=CNC=N1       6.27202    1.429950    1.256760   3.3206   63.56 -0.2212  0.0257  0.2469   928.3096  0.109411 -378.732762 -378.726225 -378.725280 -378.763967  24.154 -1421.284667 -1429.625517 -1437.329445 -1326.864015
5792      gdb_5793                 C1OC1C1=COC=C1       6.20393    1.397340    1.227330   1.9337   63.22 -0.2248  0.0129  0.2377   944.0822  0.108259 -382.538018 -382.531514 -382.530569 -382.569229  24.075 -1459.956164 -1468.318349 -1476.022277 -1365.899468
5793      gdb_5794                 C1OC1C1=COC=N1       6.38683    1.431190    1.260780   1.1261   59.14 -0.2439 -0.0038  0.2401   910.7500  0.096880 -398.600091 -398.593774 -398.592830 -398.631176  22.817 -1350.303359 -1357.893708 -1365.005267 -1262.544970
5794      gdb_5795                 c1ccn(c1)C2CC2       5.89961    1.445870    1.280500   2.0297   75.05 -0.2010  0.0444  0.2455   972.0397  0.144278 -326.740004 -326.733072 -326.732128 -326.771854  26.888 -1710.766492 -1721.526388 -1731.009932 -1597.258271
5795      gdb_5796                 c1cn(cn1)C2CC2       6.06910    1.454080    1.294700   4.0150   70.21 -0.2193  0.0296  0.2490   947.0728  0.133074 -342.798990 -342.792204 -342.791260 -342.831949  25.456 -1599.176566 -1609.138899 -1618.029446 -1492.741627
5796      gdb_5797                CC(=O)CC(C)(C)C       3.29040    1.272170    1.168170   2.4565   78.49 -0.2408 -0.0111  0.2297  1183.5107  0.196122 -350.243116 -350.232693 -350.231749 -350.279646  37.846 -2037.716878 -2050.728905 -2063.177428 -1893.770079
5797      gdb_5798                CC(=O)CC(C)(C)O       3.47362    1.307540    1.210030   3.4214   71.49 -0.2512 -0.0248  0.2264  1120.2913  0.173263 -386.177263 -386.167492 -386.166547 -386.211551  35.968 -1860.060295 -1871.703725 -1882.965629 -1727.821559
5798      gdb_5799                CC(=O)NC(C)(C)C       3.29054    1.357650    1.230830   3.3972   75.78 -0.2369  0.0367  0.2737  1127.2944  0.185658 -366.315355 -366.305021 -366.304077 -366.351217  37.342 -1934.443330 -1946.622024 -1958.477552 -1796.454728
5799      gdb_5800                CC(=O)OC(C)(C)C       3.27751    1.435380    1.296220   1.8529   71.84 -0.2588  0.0199  0.2787  1077.2402  0.173001 -386.197685 -386.187637 -386.186693 -386.232446  36.077 -1872.875284 -1884.344894 -1895.607425 -1740.933359
5800      gdb_5801                CC(C)(C)CC(=O)N       3.34071    1.302390    1.191740   3.3959   75.00 -0.2433  0.0309  0.2743  1136.3092  0.186012 -366.314543 -366.304315 -366.303371 -366.350085  37.496 -1933.933792 -1946.179003 -1958.034530 -1795.744388
5801      gdb_5802                CC(C)(C)NC(=O)N       3.34900    1.381520    1.251380   3.3992   71.92 -0.2426  0.0578  0.3004  1086.0078  0.175617 -382.376735 -382.367034 -382.366090 -382.410296  36.650 -1824.355661 -1836.042388 -1847.304920 -1691.300535
5802      gdb_5803                CC(C)(C)OC(=O)N       3.34829    1.459290    1.316660   2.2749   68.15 -0.2589  0.0586  0.3175  1037.7624  0.162870 -402.262218 -402.252629 -402.251685 -402.295812  35.611 -1764.766151 -1775.634607 -1786.304142 -1638.469297
5803      gdb_5804        CC(C)([NH3+])CC([O-])=O       3.39057    1.326820    1.218050  14.4177   74.01 -0.1700 -0.0231  0.1469  1072.7177  0.163277 -402.176006 -402.166633 -402.165689 -402.209717  34.845 -1710.667345 -1721.671343 -1732.340878 -1584.443910
5804      gdb_5805                CC(C)(CC(=O)N)O       3.50839    1.351600    1.248330   4.7178   68.08 -0.2473  0.0182  0.2655  1066.6060  0.163285 -402.250478 -402.240940 -402.239996 -402.284466  35.410 -1757.399195 -1768.299654 -1778.969190 -1631.349580
5805      gdb_5806                 CC(C)CC(C)(C)C       2.90752    1.204440    1.082930   0.0861   88.38 -0.2949  0.0729  0.3679  1311.6252  0.243923 -315.490854 -315.479996 -315.479051 -315.525805  41.242 -2329.165316 -2345.459215 -2360.279095 -2157.741780
5806      gdb_5807                 CC(C)CC(C)(C)O       3.07180    1.226010    1.118100   1.5429   81.74 -0.2603  0.0631  0.3234  1251.6418  0.220088 -351.422914 -351.412226 -351.411282 -351.457936  40.239 -2150.199122 -2164.821964 -2178.456479 -1991.935077
5807      gdb_5808                 CC(C)OC(C)(C)C       2.91494    1.351310    1.194900   1.0465   82.04 -0.2397  0.0738  0.3135  1201.3106  0.219290 -351.420082 -351.409289 -351.408345 -351.455290  40.227 -2148.422016 -2162.978970 -2176.613485 -1990.274688
5808      gdb_5809                 CC(O)CC(C)(C)C       3.06892    1.225620    1.120790   1.3192   81.48 -0.2582  0.0656  0.3238  1245.4645  0.220301 -351.420260 -351.409639 -351.408695 -351.455149  40.087 -2148.533713 -2163.198598 -2176.833114 -1990.186209
5809      gdb_5810                 CC(O)CC(C)(C)O       3.11049    1.232690    1.104980   2.0767   74.63 -0.2523  0.0643  0.3167  1209.7325  0.196642 -387.346559 -387.336134 -387.335190 -387.381209  39.023 -1965.952439 -1978.962583 -1991.411107 -1820.569899
5810      gdb_5811               CC(C)(C)C(C)(C)C       2.30715    1.648740    1.648730   0.0002   87.19 -0.2935  0.0697  0.3632  1076.0225  0.243736 -315.485896 -315.475287 -315.474343 -315.519483  42.103 -2326.054126 -2342.504275 -2357.324782 -2153.774668
5811      gdb_5812               CC(C)(C)C(C)(C)O       2.36123    1.701300    1.685630   1.3452   80.52 -0.2599  0.0640  0.3239  1026.6028  0.219327 -351.419859 -351.409090 -351.408145 -351.454361  41.417 -2148.282082 -2162.854096 -2176.487984 -1989.691732
5812      gdb_5813               CC(C)(C(C)(C)O)O       2.41059    1.759040    1.728980   0.0000   73.74 -0.2567  0.0675  0.3242   976.1461  0.195513 -387.352370 -387.341734 -387.340790 -387.386325  40.467 -1969.598894 -1982.476634 -1994.925157 -1823.780235
5813      gdb_5814               CC1(CC(C1)(C)C)C       3.18477    1.532760    1.284320   0.0000   85.11 -0.2712  0.0731  0.3443  1112.9368  0.221287 -314.281534 -314.271787 -314.270842 -314.317095  37.680 -2198.157752 -2213.371708 -2227.005596 -2040.487958
5814      gdb_5815               CC1(CC(O1)(C)C)C       3.26231    1.660440    1.367670   1.4541   78.12 -0.2372  0.0763  0.3135  1038.8885  0.197218 -350.218079 -350.208585 -350.207641 -350.251252  36.458 -2022.005935 -2035.600918 -2048.049441 -1875.952588
5815      gdb_5816               CC1(CC(C1)(C)O)C       3.34829    1.554990    1.314670   1.3210   78.32 -0.2511  0.0706  0.3218  1059.1210  0.197859 -350.210567 -350.201259 -350.200315 -350.243425  36.524 -2017.292088 -2031.003787 -2043.452311 -1871.041075
5816      gdb_5817               CC1(O)CC(C)(O)C1       3.46281    1.566680    1.330000   0.4425   71.25 -0.2498  0.0703  0.3201  1009.9020  0.174112 -386.139359 -386.130298 -386.129354 -386.171910  35.487 -1836.275194 -1848.364155 -1859.626687 -1702.946474
5817      gdb_5818                CC(C#C)C(C)(C)C       2.63262    1.643940    1.332270   0.5563   83.39 -0.2582  0.0544  0.3126  1071.5180  0.196615 -313.051001 -313.040779 -313.039835 -313.084948  38.833 -2053.838840 -2066.977623 -2079.426147 -1908.527208
5818      gdb_5819                CC(C#C)C(C)(C)O       2.68446    1.671370    1.353940   1.2906   76.22 -0.2596  0.0558  0.3154  1024.5452  0.172779 -348.981874 -348.971809 -348.970865 -349.015662  37.829 -1874.127792 -1885.587361 -1896.849893 -1741.831325
5819      gdb_5820                CC(C#N)C(C)(C)C       2.63117    1.668460    1.347780   3.9167   78.09 -0.3095  0.0366  0.3460  1043.8339  0.186498 -329.160652 -329.150801 -329.149857 -329.194458  36.681 -1974.041658 -1986.524067 -1998.379594 -1835.018921
5820      gdb_5821                CC(C#N)C(C)(C)O       2.74125    1.702080    1.353240   4.9798   71.28 -0.2815  0.0338  0.3152  1002.4017  0.162597 -365.088522 -365.078831 -365.077887 -365.122357  35.640 -1792.446201 -1803.251278 -1813.920814 -1666.556600
5821      gdb_5822                CC(C)(C)C(N)C#N       2.69629    1.669500    1.362700   2.7515   74.85 -0.2673  0.0284  0.2958  1018.1268  0.175526 -345.205100 -345.195313 -345.194369 -345.238758  36.322 -1853.329006 -1864.962396 -1876.224927 -1720.590772
5822      gdb_5823                CC(C)(C)C(O)C#C       2.72263    1.661660    1.361370   1.3056   76.24 -0.2622  0.0313  0.2935  1022.8977  0.172966 -348.976539 -348.966519 -348.965575 -349.010220  37.652 -1870.780032 -1882.267839 -1893.530370 -1738.416421
5823      gdb_5824                CC(C)(C)C(O)C#N       2.71901    1.684000    1.376040   3.2494   71.10 -0.2954  0.0120  0.3074   996.4193  0.162638 -365.083557 -365.073895 -365.072951 -365.117109  35.599 -1789.330618 -1800.153894 -1810.823429 -1663.263433
5824      gdb_5825                CC(C)(O)C(N)C#N       2.78508    1.734220    1.379320   5.6228   67.76 -0.2577  0.0260  0.2837   971.5312  0.151490 -381.131358 -381.121677 -381.120733 -381.164999  35.378 -1670.722005 -1680.644177 -1690.720717 -1551.088041
5825      gdb_5826                CC(C)(O)C(O)C#C       2.82552    1.677750    1.385250   1.8108   69.41 -0.2614  0.0333  0.2946   979.6524  0.148805 -384.903731 -384.893698 -384.892754 -384.937621  36.828 -1688.759123 -1698.461040 -1708.537580 -1569.641600
5826      gdb_5827                CC(C)(O)C(O)C#N       2.80322    1.701470    1.394530   3.8194   64.37 -0.2765  0.0118  0.2883   954.9953  0.138777 -401.010403 -401.000896 -400.999952 -401.043906  34.557 -1607.092592 -1616.235398 -1625.718942 -1494.109597
5827      gdb_5828               CC(C)(C)C(=O)C#C       2.89540    1.668080    1.382220   2.7488   74.38 -0.2580 -0.0555  0.2025   989.1757  0.149584 -347.794788 -347.785173 -347.784229 -347.828725  34.984 -1757.072263 -1767.037106 -1777.113646 -1638.240256
5828      gdb_5829               CC(C)(C)C(=O)C#N       2.89771    1.683860    1.394550   3.7095   69.13 -0.2889 -0.0830  0.2059   964.4658  0.138991 -363.896239 -363.886898 -363.885954 -363.930036  33.210 -1672.129507 -1681.377108 -1690.860651 -1559.587023
5829      gdb_5830               CC(C)(C(=O)C#C)O       3.01221    1.663050    1.396840   2.5881   67.96 -0.2615 -0.0597  0.2018   954.8262  0.125496 -383.719730 -383.710193 -383.709249 -383.755873  33.974 -1573.639460 -1581.875515 -1590.766063 -1469.306676
5830      gdb_5831               CC(C)(C(=O)C#N)O       2.96384    1.721650    1.419420   3.3339   62.29 -0.2810 -0.0901  0.1909   921.2934  0.115012 -399.822460 -399.813279 -399.812335 -399.856441  32.184 -1489.499288 -1497.069557 -1505.367108 -1390.187204
5831      gdb_5832               CC(C)(C)C(=O)C=O       3.13461    1.471770    1.290190   4.1621   68.64 -0.2432 -0.0905  0.1527  1032.7084  0.149293 -384.960989 -384.951318 -384.950373 -384.995735  34.089 -1724.689034 -1734.618109 -1744.694021 -1606.108658
5832      gdb_5833               CC(C)(C(=O)C=O)O       2.73675    1.871310    1.454650   1.1422   61.45 -0.2479 -0.1049  0.1429   915.0731  0.126274 -420.898031 -420.888934 -420.887990 -420.931554  32.439 -1548.849089 -1557.360621 -1566.251169 -1442.616208
5833      gdb_5834                CC(C)(C)C(O)C=O       2.98128    1.537600    1.340600   2.2296   71.34 -0.2704 -0.0383  0.2321  1028.8909  0.173370 -386.159671 -386.150013 -386.149069 -386.193412  35.788 -1849.021157 -1860.735495 -1871.998026 -1716.439173
5834      gdb_5835                CC(C)(O)C(O)C=O       3.07533    1.566040    1.369410   2.5877   64.24 -0.2647 -0.0340  0.2307   980.2126  0.149620 -422.090665 -422.081166 -422.080222 -422.124263  34.762 -1669.386038 -1679.422417 -1689.498957 -1549.829258
5835      gdb_5836                CC(C=O)C(C)(C)C       2.57123    1.574480    1.294580   2.7159   78.21 -0.2427 -0.0194  0.2234  1088.8543  0.196272 -350.226708 -350.216296 -350.215352 -350.262634  37.800 -2027.420711 -2040.439640 -2052.888163 -1883.094896
5836      gdb_5837                CC(C=O)C(C)(C)O       2.66617    1.585310    1.319960   2.9796   71.20 -0.2435 -0.0162  0.2273  1044.3805  0.172547 -386.157576 -386.147421 -386.146477 -386.192267  36.723 -1847.706526 -1859.108992 -1870.371523 -1715.720675
5837      gdb_5838                CC(C)(C)N(C)C=O       2.98533    1.496870    1.290550   4.0812   75.94 -0.2358  0.0352  0.2710  1070.9686  0.186735 -366.292950 -366.283191 -366.282247 -366.327163  36.118 -1920.383990 -1932.923503 -1944.779030 -1781.360627
5838      gdb_5839                CC(C)(C)C(=O)CO       3.11298    1.386320    1.227190   3.7822   71.34 -0.2371 -0.0075  0.2295  1100.2709  0.173102 -386.155071 -386.144968 -386.144024 -386.189783  36.534 -1846.134616 -1857.569712 -1868.832244 -1714.161943
5839      gdb_5840                CC(C)(C(=O)CO)O       3.25284    1.410430    1.260770   3.8748   64.48 -0.2630 -0.0254  0.2376  1046.2523  0.149467 -422.095980 -422.086229 -422.085284 -422.130619  35.094 -1672.721248 -1682.599495 -1692.675407 -1553.817706
5840      gdb_5841                CCC(=O)C(C)(C)C       3.07452    1.374000    1.221530   2.4765   78.14 -0.2358 -0.0063  0.2295  1153.8687  0.196652 -350.241733 -350.231326 -350.230382 -350.276906  37.825 -2036.849033 -2049.871100 -2062.319624 -1892.050704
5841      gdb_5842                CCC(=O)C(C)(C)O       3.18230    1.389870    1.242490   2.4660   71.42 -0.2393 -0.0085  0.2308  1108.9287  0.172599 -386.172343 -386.162089 -386.161145 -386.207618  36.868 -1856.972951 -1868.313294 -1879.575825 -1725.353566
5842      gdb_5843                CC(C)(C)C(=O)NC       3.09803    1.435810    1.262120   3.3107   75.92 -0.2377  0.0390  0.2767  1109.3793  0.186424 -366.309192 -366.298939 -366.297994 -366.344380  36.966 -1930.575992 -1942.805515 -1954.660415 -1792.164449
5843      gdb_5844                CC(C)(C(=O)NC)O       3.16510    1.465390    1.292130   2.6648   68.82 -0.2321  0.0374  0.2695  1059.1315  0.162916 -402.242891 -402.232929 -402.231985 -402.277460  35.608 -1752.638285 -1763.272680 -1773.942215 -1626.953252
5844      gdb_5845                CC(C)(C)C(=O)OC       3.13954    1.500590    1.320930   1.7153   71.53 -0.2624  0.0183  0.2807  1061.9680  0.173860 -386.188291 -386.178203 -386.177259 -386.223234  35.712 -1866.980465 -1878.424974 -1889.687505 -1735.152746
5845      gdb_5846                CC(C)(C(=O)OC)O       3.23461    1.509840    1.337910   3.0189   64.75 -0.2638  0.0177  0.2815  1018.3984  0.149875 -422.110392 -422.100476 -422.099532 -422.145093  34.733 -1681.764908 -1691.539616 -1701.616155 -1562.900271
5846      gdb_5847                 CC(C)(C)C(O)CO       2.95047    1.363620    1.206710   2.4106   73.69 -0.2541  0.0583  0.3125  1134.1304  0.197623 -387.343316 -387.333165 -387.332221 -387.377469  38.293 -1963.917427 -1977.099509 -1989.548032 -1818.223015
5847      gdb_5848                 CC(C)(O)C(O)CO       3.15646    1.417220    1.235030   2.1438   67.00 -0.2558  0.0587  0.3145  1073.4849  0.174481 -423.277912 -423.268190 -423.267246 -423.311462  36.715 -1786.542596 -1798.216146 -1809.478677 -1653.584734
5848      gdb_5849                 CC(CO)C(C)(C)C       2.79301    1.351040    1.183290   1.3166   80.95 -0.2615  0.0758  0.3373  1185.2389  0.220599 -351.410842 -351.400149 -351.399205 -351.445572  40.103 -2142.623833 -2157.243538 -2170.878053 -1984.176555
5849      gdb_5850                 CC(CO)C(C)(C)O       2.88409    1.364960    1.196190   2.6043   74.17 -0.2616  0.0665  0.3281  1137.9848  0.196791 -387.341548 -387.330963 -387.330019 -387.376607  39.071 -1962.807991 -1975.717734 -1988.166258 -1817.682102
5850      gdb_5851                 CCC(C)C(C)(C)C       2.69940    1.346230    1.174170   0.0397   88.01 -0.2933  0.0754  0.3687  1243.3438  0.244084 -315.488437 -315.477545 -315.476601 -315.523304  41.335 -2327.648627 -2343.921190 -2358.741698 -2156.172380
5851      gdb_5852                 CCC(C)C(C)(C)O       2.76569    1.368670    1.193290   1.2664   81.06 -0.2581  0.0685  0.3266  1194.7435  0.220336 -351.421074 -351.410365 -351.409420 -351.455793  40.264 -2149.044505 -2163.654170 -2177.288058 -1990.590325
5852      gdb_5853                 CCC(O)C(C)(C)C       2.86953    1.350450    1.195080   1.4242   81.11 -0.2590  0.0675  0.3265  1195.0564  0.220411 -351.419918 -351.409218 -351.408274 -351.454588  40.213 -2148.319105 -2162.934417 -2176.568932 -1989.834177
5853      gdb_5854                 CCC(O)C(C)(C)O       2.91584    1.372400    1.214560   0.1820   74.05 -0.2462  0.0661  0.3123  1147.5883  0.196555 -387.350570 -387.340011 -387.339067 -387.385108  39.206 -1968.469378 -1981.395436 -1993.843959 -1823.016556
5854      gdb_5855                 COC(C)C(C)(C)C       2.73266    1.482960    1.267730   1.0237   81.63 -0.2478  0.0761  0.3240  1149.1637  0.219728 -351.410329 -351.399491 -351.398546 -351.445386  39.917 -2142.301921 -2156.830637 -2170.464525 -1984.059839
5855      gdb_5856                 COC(C)C(C)(C)O       2.81331    1.487250    1.275890   1.4421   74.52 -0.2482  0.0703  0.3185  1105.7940  0.196123 -387.340088 -387.329460 -387.328516 -387.375026  38.815 -1961.891828 -1974.774588 -1987.223112 -1816.690011
5856      gdb_5857                  CC#CCC(C)(C)C       4.06697    0.955100    0.943570   0.1924   86.93 -0.2408  0.0571  0.2979  1402.8308  0.196653 -313.065323 -313.054593 -313.053649 -313.101962  38.343 -2062.826023 -2075.646032 -2088.094556 -1919.203646
5857      gdb_5858                  CC#CCC(C)(C)O       4.29780    0.962760    0.945580   1.3104   79.98 -0.2375  0.0564  0.2940  1363.6986  0.172898 -348.992055 -348.981499 -348.980555 -349.028173  37.324 -1880.516461 -1891.667924 -1902.930455 -1749.682090
5858      gdb_5859                 CC(C)(C)C#CC#C       4.50433    0.907030    0.907010   1.2162   90.47 -0.2394 -0.0069  0.2325  1371.9317  0.150203 -310.629561 -310.619936 -310.618992 -310.663367  35.549 -1790.066686 -1800.025882 -1810.102421 -1671.408500
5859      gdb_5860                 CC(C)(C)C#CC#N       4.49244    0.907280    0.907270   5.3939   83.03 -0.2811 -0.0337  0.2474  1341.6161  0.140145 -326.730817 -326.721598 -326.720654 -326.764462  33.197 -1705.001566 -1714.326350 -1723.809894 -1592.619725
5860      gdb_5861                 CC(C)(C#CC#C)O       4.76054    0.911090    0.904980   2.0833   82.80 -0.2428 -0.0167  0.2261  1330.6850  0.126278 -346.551582 -346.542172 -346.541228 -346.585215  34.424 -1604.800929 -1613.117306 -1622.007854 -1499.149121
5861      gdb_5862                 CC(C)(C#CC#N)O       4.74930    0.911060    0.905000   5.9719   75.35 -0.2818 -0.0441  0.2377  1300.7970  0.116011 -362.651824 -362.642743 -362.641798 -362.685403  32.229 -1519.099515 -1526.733162 -1535.030086 -1419.791196
5862      gdb_5863                 CC(C)(C)C#CC=O       4.17855    0.898510    0.884820   3.8623   80.23 -0.2619 -0.0567  0.2051  1386.5009  0.150127 -347.795650 -347.785758 -347.784813 -347.831729  34.251 -1757.613176 -1767.404199 -1777.480111 -1640.125293
5863      gdb_5864                 CC(C)(C#CC=O)O       4.38387    0.897500    0.889110   3.9935   72.90 -0.2658 -0.0602  0.2055  1342.5910  0.126177 -383.718167 -383.708531 -383.707587 -383.753067  33.224 -1572.658663 -1580.832595 -1589.723143 -1467.545886
5864      gdb_5865                  CC(C)(C)CCC#C       3.98117    0.956260    0.939990   0.8851   84.44 -0.2564  0.0580  0.3144  1369.7083  0.196802 -313.051121 -313.040851 -313.039907 -313.085993  38.230 -2053.914141 -2067.022804 -2079.471327 -1909.182955
5865      gdb_5866                  CC(C)(C)CCC#N       3.99485    0.957050    0.941760   4.3006   79.28 -0.3109  0.0387  0.3496  1338.8243  0.186677 -329.160330 -329.150452 -329.149508 -329.194988  36.071 -1973.839600 -1986.305066 -1998.160593 -1835.351501
5866      gdb_5867                  CC(C)(C)NCC#N       4.02735    1.008710    0.990540   4.4367   76.20 -0.2421  0.0263  0.2684  1278.0444  0.175079 -345.195733 -345.185965 -345.185021 -345.230280  35.563 -1847.451129 -1859.096441 -1870.358973 -1715.270751
5867      gdb_5868                  CC(C)(C)OCC#C       4.03138    1.050230    1.029670   1.4619   77.94 -0.2494  0.0388  0.2883  1259.8571  0.172351 -348.967595 -348.957484 -348.956540 -349.002637  36.875 -1865.167591 -1876.598295 -1887.860827 -1733.658020
5868      gdb_5869                  CC(C)(C)OCC#N       3.62636    1.263790    1.195440   3.8238   71.82 -0.2799  0.0172  0.2971  1103.1067  0.162380 -365.075124 -365.065565 -365.064621 -365.109250  34.714 -1784.038835 -1794.926744 -1805.596279 -1658.331839
5869      gdb_5870                  CC(C)(CCC#C)O       4.21704    0.971880    0.948050   1.3720   77.38 -0.2529  0.0576  0.3105  1318.2961  0.173102 -348.981730 -348.971715 -348.970771 -349.016183  37.130 -1874.037431 -1885.528376 -1896.790907 -1742.158257
5870      gdb_5871                  CC(C)(CCC#N)O       4.24712    0.973980    0.954310   5.4386   72.36 -0.2806  0.0405  0.3211  1286.3167  0.162942 -365.091120 -365.081461 -365.080517 -365.125473  35.017 -1794.076469 -1804.901627 -1815.571162 -1668.511918
5871      gdb_5872                  CC(C)(C)CCC=O       3.92328    0.905550    0.904180   2.8721   79.58 -0.2476 -0.0181  0.2295  1404.9688  0.196879 -350.228929 -350.218738 -350.217793 -350.264263  36.893 -2028.814408 -2041.972017 -2054.419913 -1884.117108
5872      gdb_5873                  CC(C)(C)CNC=O       3.46300    1.221090    1.146160   3.5399   75.73 -0.2500  0.0312  0.2812  1164.8583  0.186902 -366.303680 -366.293825 -366.292881 -366.338266  36.010 -1927.117162 -1939.596434 -1951.451961 -1788.327859
5873      gdb_5874                  CC(C)(C)COC=O       4.02179    1.051120    1.046140   3.9496   72.65 -0.2777  0.0091  0.2869  1235.6048  0.173840 -386.176398 -386.166605 -386.165661 -386.211202  34.984 -1859.517500 -1871.147124 -1882.409656 -1727.602558
5874      gdb_5875                  CC(C)(C)OCC=O       4.10287    0.976250    0.962450   3.1413   72.32 -0.2532 -0.0238  0.2294  1309.5908  0.171990 -386.149455 -386.139216 -386.138272 -386.185667  35.847 -1842.610525 -1853.960280 -1865.222812 -1711.579116
5875      gdb_5876                  CC(C)(CCC=O)O       4.19223    0.916790    0.903780   3.1944   72.79 -0.2472 -0.0169  0.2303  1357.1516  0.173126 -386.159601 -386.149668 -386.148724 -386.194555  35.778 -1848.977231 -1860.519004 -1871.781536 -1717.156416
5876      gdb_5877                  CC(C)(CNC=O)O       3.84443    1.117970    1.081170   3.6017   69.29 -0.2473  0.0343  0.2817  1179.8306  0.163226 -402.234896 -402.225311 -402.224366 -402.269450  34.713 -1747.621350 -1758.492316 -1769.161224 -1621.926905
5877      gdb_5878                  CC(C)(O)COC=N       3.93286    1.182760    1.173040   2.3719   70.06 -0.2554  0.0237  0.2791  1132.8366  0.162823 -402.203044 -402.193496 -402.192552 -402.237368  34.584 -1727.633933 -1738.528117 -1749.197653 -1601.795161
5878      gdb_5879                  CC(C)(COC=O)O       4.13315    1.051760    1.047850   3.5806   65.49 -0.2796  0.0060  0.2856  1191.0800  0.150008 -422.103913 -422.094261 -422.093317 -422.138704  33.998 -1677.699277 -1687.639647 -1697.716187 -1558.891116
5879      gdb_5880                  CC(C)(C)OC=NC       4.10756    1.010810    0.997760   3.1018   79.95 -0.2407  0.0331  0.2737  1331.5201  0.184683 -366.272608 -366.262339 -366.261395 -366.307468  36.931 -1907.619202 -1919.838685 -1931.694213 -1769.001837
5880      gdb_5881                  CC(C)(C)C#CCO       3.91442    0.875610    0.854920   1.2816   81.01 -0.2406  0.0369  0.2775  1470.3465  0.173578 -348.978277 -348.967804 -348.966860 -349.014457  36.963 -1871.870642 -1883.074188 -1894.336719 -1741.075176
5881      gdb_5882                  CC(C)(C#CCO)O       4.06219    0.882280    0.855380   2.1313   73.33 -0.2560  0.0333  0.2893  1421.7084  0.149982 -384.904806 -384.894656 -384.893712 -384.940548  35.762 -1689.433696 -1699.062194 -1709.138733 -1571.478319
5882      gdb_5883                  CCC#CC(C)(C)C       3.78014    0.890260    0.866470   0.1425   88.00 -0.2393  0.0629  0.3022  1516.2968  0.197328 -313.063538 -313.052927 -313.051982 -313.099430  38.190 -2061.705920 -2074.600602 -2087.048498 -1917.614793
5883      gdb_5884                  CCC#CC(C)(C)O       3.95685    0.891650    0.863280   1.6834   80.77 -0.2467  0.0465  0.2932  1475.6086  0.173472 -348.989996 -348.979558 -348.978614 -349.026049  37.131 -1879.224420 -1890.449929 -1901.712460 -1748.349261
5884      gdb_5885                  CC(C)(C)N=COC       4.08801    0.980050    0.962850   2.6755   80.05 -0.2438  0.0268  0.2706  1362.0164  0.184984 -366.266080 -366.255729 -366.254785 -366.301573  36.826 -1903.522824 -1915.690851 -1927.546378 -1765.302671
5885      gdb_5886                   CC(C)(C)CCCO       3.89820    0.847590    0.835400   1.3123   81.91 -0.2616  0.0750  0.3366  1526.6040  0.220633 -351.414616 -351.403808 -351.402864 -351.450229  39.526 -2144.992052 -2159.539593 -2173.174109 -1987.098865
5886      gdb_5887                   CC(C)(C)OCCO       3.38633    1.130940    1.068790   2.4239   75.06 -0.2564  0.0704  0.3269  1252.9861  0.197081 -387.341138 -387.330841 -387.329896 -387.376610  37.652 -1962.550713 -1975.641178 -1988.089074 -1817.683985
5887      gdb_5888                   CC(C)(CCCO)O       4.11271    0.863390    0.846190   1.6556   75.05 -0.2581  0.0652  0.3233  1470.7158  0.197049 -387.344368 -387.333762 -387.332818 -387.379830  38.425 -1964.577567 -1977.474132 -1989.922655 -1819.704564
5888      gdb_5889                   CCCCC(C)(C)C       3.81752    0.847540    0.835760   0.0303   89.15 -0.2960  0.0764  0.3724  1595.5845  0.244064 -315.494427 -315.483420 -315.482476 -315.530094  40.802 -2331.407406 -2347.607805 -2362.428313 -2160.433166
5889      gdb_5890                   CCCCC(C)(C)O       4.02094    0.863050    0.846860   1.3507   82.29 -0.2598  0.0663  0.3261  1539.3206  0.220478 -351.424364 -351.413561 -351.412617 -351.459929  39.690 -2151.109010 -2165.659688 -2179.294204 -1993.185702
5890      gdb_5891                   CCCOC(C)(C)C       3.88352    0.930280    0.916490   0.9260   82.62 -0.2439  0.0810  0.3248  1466.7759  0.219822 -351.417561 -351.406634 -351.405690 -351.453662  39.508 -2146.840066 -2161.312933 -2174.947449 -1989.253103
5891      gdb_5892                   CCOCC(C)(C)C       3.87346    0.966530    0.949740   0.8989   82.83 -0.2497  0.0789  0.3286  1423.0133  0.220119 -351.416447 -351.405627 -351.404683 -351.452117  39.121 -2146.141021 -2160.681032 -2174.315547 -1988.283602
5892      gdb_5893                   CCOCC(C)(C)O       4.09996    0.984360    0.964610   2.1838   75.79 -0.2544  0.0785  0.3330  1366.5572  0.196850 -387.347303 -387.336872 -387.335927 -387.382548  37.738 -1966.419306 -1979.425685 -1991.873581 -1821.410133
5893      gdb_5894                   CC(C)(C)CCOC       3.94537    0.889690    0.878940   0.9955   82.66 -0.2492  0.0732  0.3224  1494.2921  0.220223 -351.407117 -351.396300 -351.395356 -351.442899  39.045 -2140.286362 -2154.828255 -2168.462771 -1982.499224
5894      gdb_5895                   CC(C)(CCOC)O       4.15108    0.906000    0.888210   0.3310   75.57 -0.2477  0.0640  0.3117  1438.7483  0.196716 -387.337308 -387.326756 -387.325812 -387.372713  37.888 -1960.147353 -1973.077804 -1985.526327 -1815.238582
5895      gdb_5896                 CC#CC(C)(C)C#C       2.96333    1.214540    1.066000   0.7471   82.64 -0.2465  0.0397  0.2862  1228.1921  0.149495 -310.616182 -310.605987 -310.605043 -310.652158  35.917 -1781.671243 -1791.272759 -1801.349298 -1664.374751
5896      gdb_5897                 CC#CC(C)(C)C#N       3.00117    1.216940    1.073990   4.1778   77.39 -0.2648  0.0200  0.2848  1202.3079  0.139216 -326.724569 -326.714714 -326.713770 -326.760404  33.856 -1701.080890 -1710.006578 -1719.490122 -1590.073293
5897      gdb_5898                 CC#CC(C)(N)C#N       3.03796    1.228420    1.075170   4.8986   74.08 -0.2565  0.0115  0.2680  1179.0254  0.128279 -342.765902 -342.756180 -342.755236 -342.801382  33.391 -1578.413548 -1586.533515 -1595.424062 -1473.560559
5898      gdb_5899                 CC#CC(C)(O)C#C       3.02837    1.235010    1.067710   1.7643   75.61 -0.2525  0.0195  0.2721  1186.6547  0.125763 -346.539869 -346.529942 -346.528998 -346.575507  34.674 -1597.450916 -1605.442871 -1614.333418 -1493.057264
5899      gdb_5900                 CC#CC(C)(O)C#N       3.06970    1.237700    1.075460   4.1247   70.54 -0.2759 -0.0008  0.2750  1161.0612  0.115399 -362.646537 -362.636970 -362.636026 -362.681896  32.647 -1515.781875 -1523.110553 -1531.408104 -1417.590522
5900      gdb_5901                 CC#CC(C)(C)C=O       3.16122    1.157430    1.053210   2.7734   77.97 -0.2411 -0.0237  0.2174  1231.1766  0.149431 -347.799571 -347.789333 -347.788389 -347.836290  34.754 -1760.073639 -1769.647544 -1779.724083 -1642.987362
5901      gdb_5902                 CC#CC(C)(O)C=O       3.06315    1.214860    1.078920   3.6651   70.98 -0.2456 -0.0326  0.2130  1175.3223  0.125354 -383.722847 -383.712711 -383.711767 -383.759113  33.845 -1575.595405 -1583.455583 -1592.346131 -1471.339805
5902      gdb_5903                 CC(C)(CC#C)C#C       3.90792    1.254290    1.203420   0.1669   79.54 -0.2575  0.0377  0.2952  1082.9212  0.149583 -310.609538 -310.599995 -310.599051 -310.642967  35.698 -1777.502074 -1787.512725 -1797.589264 -1658.607316
5903      gdb_5904                 CC(C)(CC#C)C#N       3.92040    1.262340    1.213520   3.6028   74.00 -0.2796  0.0210  0.3005  1055.6038  0.139371 -326.717834 -326.708640 -326.707696 -326.751103  33.588 -1696.854617 -1706.195088 -1715.678632 -1584.236832
5904      gdb_5905                 CC(C)(CC#N)C#C       3.90737    1.265790    1.214530   3.3977   74.21 -0.2782  0.0182  0.2964  1053.7466  0.139345 -326.717731 -326.708556 -326.707611 -326.751026  33.568 -1696.789984 -1706.142378 -1715.625294 -1584.188514
5905      gdb_5906                 CC(C)(CC#N)C#N       3.92104    1.274000    1.225010   0.8032   68.80 -0.3298  0.0004  0.3302  1026.6438  0.129062 -342.824129 -342.815291 -342.814347 -342.857262  31.525 -1614.951515 -1623.626199 -1632.516747 -1508.625762
5906      gdb_5907                 CC(N)(CC#C)C#N       4.04087    1.265510    1.211240   2.5013   70.87 -0.2668  0.0202  0.2870  1038.5102  0.128303 -342.760777 -342.751651 -342.750707 -342.794069  33.227 -1575.197565 -1583.691526 -1592.582074 -1468.971586
5907      gdb_5908                 CC(N)(CC#N)C#C       4.03260    1.270200    1.213950   4.6399   71.03 -0.2587  0.0194  0.2781  1035.4829  0.128431 -342.761297 -342.752211 -342.751266 -342.794556  33.129 -1575.523869 -1584.042932 -1592.932852 -1469.277183
5908      gdb_5909                 CC(N)(CC#N)C#N       4.01498    1.297310    1.237890   0.6923   65.42 -0.2805 -0.0055  0.2750   999.0790  0.117983 -358.866376 -358.857670 -358.856725 -358.899380  31.139 -1492.857716 -1500.726052 -1509.022976 -1392.828389
5909      gdb_5910                 CC(O)(CC#C)C#C       4.09735    1.274130    1.209260   1.3511   72.54 -0.2589  0.0282  0.2872  1044.1436  0.125707 -346.533671 -346.524312 -346.523368 -346.567076  34.551 -1593.561616 -1601.909995 -1610.800543 -1487.766736
5910      gdb_5911                 CC(O)(CC#C)C#N       4.11270    1.281400    1.217360   2.9417   67.19 -0.2802  0.0091  0.2893  1018.0548  0.115338 -362.639964 -362.630947 -362.630003 -362.673227  32.506 -1511.657258 -1519.331066 -1527.628617 -1412.150646
5911      gdb_5912                 CC(O)(CC#N)C#C       4.10977    1.284400    1.219710   4.5874   67.36 -0.2851  0.0104  0.2955  1015.5773  0.115468 -362.641525 -362.632549 -362.631604 -362.674759  32.415 -1512.636800 -1520.336335 -1528.633259 -1413.111990
5912      gdb_5913                 CC(O)(CC#N)C#N       4.12214    1.291580    1.227500   0.8795   62.16 -0.3210 -0.0099  0.3110   990.0510  0.105074 -378.745558 -378.736936 -378.735992 -378.778609  30.403 -1429.314272 -1436.346766 -1444.051321 -1336.052002
5913      gdb_5914                 CC(C)(CC#C)C=O       3.33291    1.360310    1.228810   2.2844   73.63 -0.2524 -0.0249  0.2275  1057.6780  0.149507 -347.789926 -347.780394 -347.779450 -347.823891  34.470 -1754.021314 -1764.038241 -1774.114780 -1635.206878
5914      gdb_5915                 CC(C)(CC#N)C=O       3.32414    1.377480    1.242300   3.0992   68.60 -0.2695 -0.0392  0.2303  1027.7960  0.139274 -363.898446 -363.889284 -363.888340 -363.932277  32.353 -1673.514420 -1682.874344 -1692.357888 -1560.993271
5915      gdb_5916                 CC(O)(CC#C)C=O       3.63841    1.360880    1.254030   2.3899   66.65 -0.2570 -0.0326  0.2244  1009.8420  0.125636 -383.717034 -383.707685 -383.706741 -383.751142  33.340 -1571.947696 -1580.301723 -1589.192270 -1466.337931
5916      gdb_5917                 CC(O)(CC#N)C=O       3.56991    1.383760    1.263280   1.9866   61.61 -0.2745 -0.0477  0.2268   982.7350  0.115311 -399.824114 -399.815133 -399.814189 -399.857926  31.320 -1490.537188 -1498.232958 -1506.530510 -1391.119055
5917      gdb_5918                 CC(C)(CC=O)C#C       3.61841    1.230430    1.188830   2.2335   74.51 -0.2511 -0.0320  0.2191  1093.3778  0.149508 -347.783737 -347.774092 -347.773148 -347.818751  34.487 -1750.137661 -1760.083679 -1770.160218 -1631.981482
5918      gdb_5919                 CC(C)(CC=O)C#N       3.70207    1.258590    1.233340   2.5281   68.92 -0.2696 -0.0500  0.2196  1046.5781  0.139354 -363.891342 -363.882065 -363.881121 -363.925854  32.401 -1669.056596 -1678.344357 -1687.827900 -1556.962781
5919      gdb_5920                 CC(C)(C#C)NC=O       3.78305    1.377800    1.293300   3.1628   71.02 -0.2527  0.0221  0.2748  1007.9554  0.139255 -363.858059 -363.848843 -363.847899 -363.891260  33.750 -1648.171214 -1657.497253 -1666.980796 -1535.254734
5920      gdb_5921                 CC(C)(C#N)NC=O       3.79097    1.390370    1.307080   0.9684   65.80 -0.2696  0.0044  0.2740   980.0083  0.128832 -379.963922 -379.955009 -379.954064 -379.997011  31.801 -1565.997028 -1574.624021 -1583.513941 -1459.387641
5921      gdb_5922                 CC(C)(OC=N)C#C       3.44264    1.319720    1.206680   3.7485   72.97 -0.2601  0.0223  0.2824  1074.6257  0.138356 -363.823977 -363.814652 -363.813708 -363.857692  33.762 -1626.784452 -1636.042092 -1645.525636 -1514.190512
5922      gdb_5923                 CC(C)(OC=N)C#N       3.46892    1.324830    1.215380   5.7459   67.71 -0.2794  0.0055  0.2849  1049.1707  0.127879 -379.929137 -379.920103 -379.919159 -379.962819  31.811 -1544.169127 -1552.720192 -1561.610740 -1437.931853
5923      gdb_5924                 CC(C)(C#C)OC=O       3.44053    1.316740    1.204490   4.2807   68.14 -0.2722  0.0044  0.2766  1053.9180  0.126150 -383.727088 -383.717959 -383.717015 -383.760489  32.763 -1578.256671 -1586.748750 -1595.639298 -1472.203257
5924      gdb_5925                 CC(C)(C#N)OC=O       3.46677    1.321460    1.212940   4.9886   63.01 -0.2923 -0.0137  0.2786  1028.8352  0.115648 -399.831291 -399.822452 -399.821508 -399.864627  30.832 -1495.040820 -1502.825697 -1511.123248 -1395.323992
5925      gdb_5926                 CC(O)(CC=O)C#C       3.76021    1.215690    1.148800   2.9973   67.41 -0.2477 -0.0268  0.2208  1078.5293  0.125656 -383.711060 -383.701719 -383.700775 -383.745032  33.390 -1568.198957 -1576.558004 -1585.448552 -1462.503851
5926      gdb_5927                 CC(O)(CC=O)C#N       3.77048    1.220650    1.154810   1.6916   62.27 -0.2658 -0.0438  0.2220  1053.4030  0.115293 -399.816144 -399.807157 -399.806213 -399.849983  31.344 -1485.535941 -1493.227947 -1501.525498 -1386.134751
5927      gdb_5928                 CC(C)(CC=O)C=O       3.87832    1.193120    1.176850   0.3562   69.40 -0.2522 -0.0422  0.2100  1086.8410  0.149555 -384.963742 -384.954147 -384.953203 -384.998772  33.246 -1726.416566 -1736.393332 -1746.469871 -1608.014403
5928      gdb_5929                 CC(C)(C=O)NC=O       4.03492    1.302110    1.265400   2.5276   65.83 -0.2588 -0.0425  0.2163  1014.3774  0.138888 -401.036348 -401.027000 -401.026056 -401.070383  32.757 -1623.373313 -1632.615893 -1642.099437 -1510.724152
5929      gdb_5930                 CC(C)(OC=N)C=O       4.05119    1.200800    1.162560   3.1811   67.05 -0.2647 -0.0391  0.2256  1089.7550  0.138073 -401.007676 -400.998156 -400.997212 -401.043259  32.732 -1605.381375 -1614.516024 -1623.999567 -1493.703598
5930      gdb_5931                 CC(C)(C=O)OC=O       4.04586    1.196150    1.159890   2.7072   62.23 -0.2703 -0.0461  0.2242  1068.9416  0.125857 -420.910028 -420.900726 -420.899782 -420.944726  31.758 -1556.377315 -1564.760207 -1573.650755 -1450.881757
5931      gdb_5932                 CC(O)(CC=O)C=O       3.19806    1.322240    1.178550   2.4185   62.08 -0.2505 -0.0444  0.2061  1049.8235  0.125547 -420.890678 -420.881293 -420.880349 -420.925758  32.157 -1544.235016 -1552.565825 -1561.456373 -1438.979166
5932      gdb_5933                  CC#CC(C)(C)CO       3.65689    1.026460    0.981190   1.4674   80.07 -0.2420  0.0582  0.3002  1319.8572  0.173330 -348.985338 -348.974576 -348.973632 -349.022382  37.287 -1876.301483 -1887.323679 -1898.586210 -1746.048185
5933      gdb_5934                  CC#CC(C)(O)CO       3.91375    1.026420    0.982440   2.7465   73.00 -0.2472  0.0356  0.2828  1281.2209  0.150172 -384.915280 -384.905067 -384.904123 -384.951126  35.686 -1696.006225 -1705.595190 -1715.671729 -1578.116109
5934      gdb_5935                  CCC(C)(C)C#CC       3.48201    1.022090    0.969350   0.1706   87.36 -0.2393  0.0671  0.3065  1381.7378  0.196906 -313.061392 -313.050496 -313.049552 -313.098394  38.468 -2060.359286 -2073.075128 -2085.523651 -1916.964694
5935      gdb_5936                  CCC(C)(O)C#CC       3.70473    1.028950    0.973250   1.7459   80.29 -0.2469  0.0452  0.2921  1338.9026  0.173161 -348.989632 -348.978986 -348.978042 -349.026142  37.338 -1878.996007 -1890.090993 -1901.353525 -1748.407619
5936      gdb_5937                  CC#CC(C)(C)OC       3.63388    1.062850    1.013900   0.9770   80.66 -0.2396  0.0536  0.2932  1310.0049  0.172530 -348.974044 -348.963283 -348.962339 -349.011385  37.015 -1869.214397 -1880.237220 -1891.499751 -1739.147469
5937      gdb_5938                  CC(C)(CC#C)CO       4.26383    1.132920    1.124260   1.7133   76.51 -0.2587  0.0501  0.3088  1153.0022  0.173352 -348.974099 -348.964042 -348.963098 -349.008208  37.040 -1869.248910 -1880.713499 -1891.976031 -1737.153872
5938      gdb_5939                  CC(C)(CC#N)CO       4.27185    1.141450    1.133700   4.8653   71.43 -0.2818  0.0312  0.3130  1122.5153  0.163170 -365.083186 -365.073499 -365.072555 -365.117166  34.891 -1789.097812 -1799.905400 -1810.574936 -1663.299201
5939      gdb_5940                  CC(O)(CO)CC#C       4.45071    1.175030    1.164490   1.9488   69.30 -0.2626  0.0386  0.3013  1092.5894  0.150409 -384.908121 -384.898640 -384.897696 -384.941699  35.263 -1691.513888 -1701.562190 -1711.638729 -1572.200582
5940      gdb_5941                  CC(O)(CO)CC#N       4.57195    1.165860    1.148050   6.1058   64.54 -0.2762  0.0314  0.3076  1078.2690  0.139747 -401.012653 -401.003341 -401.002396 -401.046350  33.493 -1608.504487 -1617.769658 -1627.252574 -1495.643229
5941      gdb_5942                  CCC(C)(C)CC#C       4.15459    1.112880    1.103870   0.6671   83.75 -0.2589  0.0510  0.3099  1218.0776  0.197126 -313.051009 -313.040880 -313.039936 -313.085130  38.145 -2053.843860 -2067.041001 -2079.489525 -1908.641415
5942      gdb_5943                  CCC(C)(C)CC#N       4.16035    1.121480    1.113210   4.0448   78.52 -0.3120  0.0319  0.3439  1187.0902  0.186983 -329.160352 -329.150597 -329.149653 -329.194338  35.991 -1973.853405 -1986.396055 -1998.251582 -1834.943620
5943      gdb_5944                  CCC(C)(O)CC#C       4.38998    1.139000    1.119760   1.5518   76.83 -0.2556  0.0439  0.2995  1171.3210  0.172962 -348.979959 -348.969890 -348.968945 -349.014180  37.237 -1872.926112 -1884.383172 -1895.645076 -1740.901356
5944      gdb_5945                  CCC(C)(O)CC#N       4.40710    1.146430    1.127410   4.7773   71.76 -0.2836  0.0256  0.3092  1141.7850  0.162905 -365.088675 -365.079051 -365.078107 -365.122619  35.012 -1792.542209 -1803.389330 -1814.058866 -1666.721007
5945      gdb_5946                  CC(C)(CC#C)OC       2.93241    1.457890    1.262460   1.5577   76.73 -0.2492  0.0539  0.3030  1086.1225  0.172745 -348.967676 -348.957620 -348.956676 -349.002086  36.801 -1865.218419 -1876.683636 -1887.946168 -1733.312262
5946      gdb_5947                  CC(C)(CC#N)OC       2.92704    1.482320    1.279830   4.6585   71.71 -0.2650  0.0346  0.2996  1054.5423  0.162559 -365.077244 -365.067559 -365.066614 -365.111484  34.682 -1785.369154 -1796.177997 -1806.846905 -1659.733695
5947      gdb_5948                  CC(C)(CC=O)CO       4.04319    1.086370    1.071030   3.2509   71.61 -0.2470 -0.0214  0.2256  1185.1394  0.173276 -386.149663 -386.139542 -386.138597 -386.184961  35.834 -1842.741047 -1854.164848 -1865.426752 -1711.136094
5948      gdb_5949                  CC(C)(CO)NC=O       4.03554    1.242100    1.204060   4.8066   68.49 -0.2466  0.0318  0.2784  1076.1283  0.162896 -402.224150 -402.214259 -402.213315 -402.258458  35.249 -1740.878138 -1751.557087 -1762.226622 -1615.029326
5949      gdb_5950                  CC(C)(CO)OC=N       4.07866    1.141360    1.115040   2.6831   70.13 -0.2555  0.0294  0.2848  1151.6295  0.162185 -402.196698 -402.186743 -402.185799 -402.231337  35.225 -1723.651761 -1734.290549 -1744.960084 -1598.010654
5950      gdb_5951                  CC(C)(CO)OC=O       4.09164    1.135870    1.111240   3.8854   65.25 -0.2688  0.0114  0.2802  1130.3891  0.149962 -422.099867 -422.090101 -422.089157 -422.134224  34.237 -1675.160376 -1685.029210 -1695.105749 -1556.079875
5951      gdb_5952                  CC(O)(CO)CC=O       4.46361    1.083370    1.076400   4.3643   64.53 -0.2423 -0.0169  0.2254  1147.4062  0.149943 -422.082684 -422.072992 -422.072048 -422.117255  34.430 -1664.377889 -1674.293158 -1684.369698 -1545.431675
5952      gdb_5953                  CCC(C)(C)CC=O       3.91095    1.102560    1.087740   2.6724   78.63 -0.2459 -0.0236  0.2223  1224.6232  0.197096 -350.225762 -350.215558 -350.214614 -350.261076  36.918 -2026.827087 -2039.976538 -2052.425062 -1882.117237
5953      gdb_5954                  CCC(C)(C)NC=O       3.94447    1.217730    1.180970   3.6955   75.45 -0.2450  0.0324  0.2775  1140.3731  0.187000 -366.302619 -366.292818 -366.291874 -366.336528  36.169 -1926.451375 -1938.964532 -1950.820059 -1787.237248
5954      gdb_5955                  CCC(C)(C)OC=O       2.73862    1.412470    1.193790   4.2485   72.26 -0.2671  0.0121  0.2791  1123.5262  0.173570 -386.177898 -386.168020 -386.167076 -386.212300  35.414 -1860.458763 -1872.035050 -1883.297581 -1728.291563
5955      gdb_5956                  CCC(C)(O)CC=O       4.26727    1.061150    1.057890   3.2112   71.71 -0.2415 -0.0197  0.2217  1216.0471  0.173064 -386.157611 -386.147614 -386.146670 -386.192374  35.943 -1847.728488 -1859.230101 -1870.492632 -1715.787819
5956      gdb_5957                  CC(C)(CC=O)OC       3.14860    1.291540    1.167560   3.4043   71.82 -0.2392 -0.0161  0.2231  1134.7641  0.172766 -386.146062 -386.135988 -386.135044 -386.181237  35.602 -1840.481387 -1851.934681 -1863.197213 -1708.799251
5957      gdb_5958                  CC(C)(CCO)C#C       3.21913    1.143570    1.045080   1.8358   77.09 -0.2593  0.0590  0.3183  1224.7203  0.173647 -348.969245 -348.959093 -348.958149 -349.003926  37.019 -1866.202981 -1877.607957 -1888.870488 -1734.466879
5958      gdb_5959                  CC(C)(CCO)C#N       3.24864    1.146420    1.051750   5.1211   71.76 -0.2780  0.0410  0.3190  1197.8034  0.163402 -365.078367 -365.068546 -365.067602 -365.112945  34.936 -1786.073847 -1796.797348 -1807.466883 -1660.650485
5959      gdb_5960                  CC(N)(CCO)C#N       3.37398    1.151510    1.056310   4.0537   68.54 -0.2644  0.0326  0.2970  1173.1375  0.152469 -381.124815 -381.115120 -381.114175 -381.159286  34.483 -1666.616213 -1676.529600 -1686.605513 -1547.503082
5960      gdb_5961                  CC(O)(CCO)C#C       3.39149    1.160370    1.054400   0.4286   69.99 -0.2625  0.0363  0.2988  1178.3666  0.149754 -384.897124 -384.887192 -384.886248 -384.931537  35.902 -1684.613171 -1694.378466 -1704.455006 -1565.823835
5961      gdb_5962                  CC(O)(CCO)C#N       3.42237    1.162680    1.059550   4.1347   64.85 -0.2779  0.0170  0.2949  1152.6735  0.139437 -401.004043 -400.994472 -400.993528 -401.038317  33.818 -1603.101635 -1612.204280 -1621.687824 -1490.602449
5962      gdb_5963                  CCCC(C)(C)C#C       3.16263    1.138730    1.041420   0.6978   84.39 -0.2565  0.0625  0.3190  1285.0812  0.197133 -313.050104 -313.039773 -313.038829 -313.084779  38.272 -2053.275964 -2066.346349 -2078.794872 -1908.421159
5963      gdb_5964                  CCCC(C)(C)C#N       3.19060    1.141380    1.047840   4.1225   79.01 -0.3095  0.0443  0.3538  1258.1635  0.186916 -329.159720 -329.149725 -329.148781 -329.194249  36.188 -1973.456819 -1985.848867 -1997.704394 -1834.887772
5964      gdb_5965                  CCCC(C)(N)C#N       3.31497    1.145940    1.052500   3.0187   75.88 -0.2656  0.0353  0.3010  1233.4437  0.175983 -345.205700 -345.195844 -345.194900 -345.240087  35.720 -1853.705512 -1865.295603 -1876.558134 -1721.424732
5965      gdb_5966                  CCCC(C)(O)C#C       3.33137    1.154520    1.050280   1.0975   77.36 -0.2623  0.0384  0.3007  1239.0477  0.173208 -348.977709 -348.967586 -348.966641 -349.012196  37.155 -1871.514217 -1882.937391 -1894.199295 -1739.656378
5966      gdb_5967                  CCCC(C)(O)C#N       3.35733    1.156700    1.054860   3.4555   72.16 -0.2970  0.0194  0.3164  1213.5754  0.162920 -365.085162 -365.075395 -365.074451 -365.119522  35.076 -1790.337770 -1801.095157 -1811.764693 -1664.777612
5967      gdb_5968                  CCNC(C)(C)C#N       3.18106    1.212740    1.102010   4.2823   76.04 -0.2381  0.0366  0.2747  1200.2812  0.175272 -345.196036 -345.186124 -345.185180 -345.230628  35.697 -1847.641265 -1859.196215 -1870.458747 -1715.489124
5968      gdb_5969                  CCOC(C)(C)C#C       3.14465    1.269620    1.141970   1.3856   77.86 -0.2493  0.0480  0.2973  1179.9419  0.172446 -348.967549 -348.957310 -348.956366 -349.003349  36.948 -1865.138726 -1876.489108 -1887.751640 -1734.104806
5969      gdb_5970                  CCOC(C)(C)C#N       3.16647    1.274200    1.149650   4.7050   72.60 -0.2721  0.0289  0.3010  1154.1191  0.162156 -365.075320 -365.065413 -365.064469 -365.110757  34.929 -1784.161827 -1794.831362 -1805.500898 -1659.277496
5970      gdb_5971                  CC(C)(COC)C#C       3.39343    1.211050    1.121820   0.9783   77.90 -0.2580  0.0552  0.3132  1183.7285  0.173157 -348.966737 -348.956579 -348.955635 -349.001305  36.549 -1864.629188 -1876.030399 -1887.292931 -1732.822178
5971      gdb_5972                  CC(C)(COC)C#N       3.42532    1.214050    1.129160   3.7967   72.58 -0.2725  0.0361  0.3086  1156.9909  0.162965 -365.075458 -365.065639 -365.064695 -365.109884  34.467 -1784.248423 -1794.973179 -1805.642715 -1658.729680
5972      gdb_5973                  COCC(C)(N)C#N       2.75593    1.453260    1.219240   3.4431   69.14 -0.2675  0.0342  0.3016  1087.3119  0.152073 -381.119132 -381.109483 -381.108539 -381.153401  33.966 -1663.050080 -1672.992332 -1683.068872 -1543.810192
5973      gdb_5974                  COCC(C)(O)C#C       3.62081    1.226140    1.134530   2.5076   70.74 -0.2570  0.0389  0.2959  1137.5313  0.149812 -384.891978 -384.882278 -384.881333 -384.926066  35.039 -1681.384010 -1691.294887 -1701.370799 -1562.390733
5974      gdb_5975                  COCC(C)(O)C#N       3.65282    1.230270    1.141690   5.0560   65.59 -0.2868  0.0181  0.3049  1111.2231  0.139434 -400.998676 -400.989291 -400.988346 -401.032626  33.061 -1599.733794 -1608.953156 -1618.436072 -1487.031295
5975      gdb_5976                  CC(C)(CCO)C=O       3.43882    1.082470    1.027420   3.3664   71.72 -0.2474 -0.0189  0.2285  1233.1310  0.173379 -386.149546 -386.139310 -386.138366 -386.185078  35.867 -1842.667628 -1854.019266 -1865.281798 -1711.209513
5976      gdb_5977                  CC(O)(CCO)C=O       3.40131    1.350590    1.244880   4.0316   64.25 -0.2440 -0.0201  0.2240  1041.8757  0.150399 -422.083417 -422.073925 -422.072980 -422.117709  34.085 -1664.837853 -1674.878624 -1684.954536 -1545.716564
5977      gdb_5978                  CCCC(C)(C)C=O       3.35032    1.083700    1.025700   2.6938   79.03 -0.2449 -0.0167  0.2282  1293.4203  0.196856 -350.230182 -350.219762 -350.218818 -350.265760  37.110 -2029.600677 -2042.614586 -2055.063110 -1885.056489
5978      gdb_5979                  CCCC(C)(O)C=O       3.12947    1.169610    1.063750   2.9426   71.85 -0.2488 -0.0231  0.2257  1225.8884  0.172871 -386.157404 -386.147094 -386.146150 -386.192924  36.211 -1847.598594 -1858.903796 -1870.166328 -1716.132949
5979      gdb_5980                  CCOC(C)(C)C=O       3.72119    1.147200    1.098140   2.7456   72.00 -0.2508 -0.0248  0.2260  1200.8006  0.172311 -386.151416 -386.141053 -386.140109 -386.189349  35.838 -1843.841070 -1855.113014 -1866.375546 -1713.889604
5980      gdb_5981                  CC(C)(COC)C=O       2.92344    1.324740    1.150820   1.7351   72.30 -0.2498 -0.0204  0.2295  1152.9098  0.173076 -386.146306 -386.136147 -386.135203 -386.181357  35.334 -1840.634499 -1852.034455 -1863.296987 -1708.874552
5981      gdb_5982                  COCC(C)(O)C=O       3.34844    1.256830    1.153150   2.9514   65.23 -0.2531 -0.0295  0.2236  1120.3566  0.149686 -422.073931 -422.064143 -422.063199 -422.108954  33.943 -1658.885302 -1668.740331 -1678.816871 -1540.222723
5982      gdb_5983                   CC(C)(CCO)CO       3.89894    0.983210    0.962260   0.0065   74.37 -0.2604  0.0689  0.3294  1317.9866  0.197173 -387.334938 -387.324212 -387.323268 -387.370367  38.446 -1958.660157 -1971.481421 -1983.929944 -1813.766446
5983      gdb_5984                   CC(O)(CO)CCO       4.17068    0.993800    0.967790   2.1145   67.00 -0.2540  0.0504  0.3044  1274.0160  0.174493 -423.268277 -423.258232 -423.257287 -423.302924  36.598 -1780.496547 -1791.967411 -1803.229315 -1648.227062
5984      gdb_5985                   CCC(C)(C)CCO       3.73901    0.974110    0.948500   1.2979   81.51 -0.2606  0.0725  0.3331  1386.2680  0.220706 -351.410659 -351.399741 -351.398797 -351.446658  39.637 -2142.508999 -2156.987514 -2170.622029 -1984.858030
5985      gdb_5986                   CCC(C)(C)COC       3.91061    1.035450    1.019140   0.9966   82.33 -0.2512  0.0770  0.3282  1339.7471  0.220348 -351.407938 -351.397068 -351.396124 -351.443504  39.108 -2140.801547 -2155.310182 -2168.944698 -1982.878867
5986      gdb_5987                   CCC(C)(O)CCO       4.02684    0.994320    0.964530   0.2204   74.47 -0.2575  0.0630  0.3204  1331.1020  0.197227 -387.342899 -387.332341 -387.331397 -387.377987  38.415 -1963.655756 -1976.582441 -1989.030965 -1818.548065
5987      gdb_5988                   CCC(C)(O)COC       4.22973    1.058960    1.038260   2.1098   75.35 -0.2551  0.0753  0.3304  1285.1279  0.197168 -387.340255 -387.329811 -387.328867 -387.375284  37.668 -1961.996622 -1974.994844 -1987.443367 -1816.851908
5988      gdb_5989                   CCCC(C)(C)CC       3.67654    0.971540    0.947260   0.0047   88.78 -0.2934  0.0757  0.3692  1450.1416  0.244181 -315.490873 -315.479782 -315.478838 -315.526768  40.882 -2329.177239 -2345.324928 -2360.145435 -2158.346071
5989      gdb_5990                   CCCC(C)(C)CO       3.82944    0.980580    0.960870   1.2990   81.61 -0.2633  0.0717  0.3350  1382.0187  0.220618 -351.415036 -351.404120 -351.403175 -351.450514  39.693 -2145.255606 -2159.735376 -2173.369264 -1987.277705
5990      gdb_5991                   CCCC(C)(C)OC       3.02459    1.160950    1.064240   1.0832   82.08 -0.2454  0.0794  0.3247  1310.8900  0.220146 -351.410877 -351.400007 -351.399063 -351.446540  39.382 -2142.645796 -2157.154431 -2170.788947 -1984.783984
5991      gdb_5992                   CCCC(C)(O)CC       3.95255    0.990430    0.962090   1.2506   81.79 -0.2591  0.0642  0.3233  1396.2616  0.220642 -351.422873 -351.412100 -351.411156 -351.458097  39.676 -2150.173394 -2164.742898 -2178.377413 -1992.036106
5992      gdb_5993                   CCCC(C)(O)CO       4.13069    1.001930    0.977780   2.2086   74.65 -0.2537  0.0620  0.3157  1328.5921  0.197556 -387.347737 -387.337304 -387.336360 -387.382666  38.130 -1966.691645 -1979.696769 -1992.145292 -1821.484179
5993      gdb_5994                   CCC(C)(C)OCC       2.54882    1.358690    1.139610   0.9810   82.11 -0.2440  0.0802  0.3242  1246.2738  0.220099 -351.416092 -351.405285 -351.404341 -351.451706  39.444 -2145.918255 -2160.466424 -2174.100939 -1988.025696
5994      gdb_5995                   CCOC(C)(C)CO       3.75961    1.089480    1.054530   0.3949   75.11 -0.2452  0.0718  0.3170  1266.2067  0.196566 -387.338250 -387.327567 -387.326623 -387.373730  38.259 -1960.738467 -1973.586714 -1986.035237 -1815.876759
5995      gdb_5996                   CC(C)(CCO)OC       3.06769    1.157610    1.062970   2.0566   74.50 -0.2467  0.0756  0.3223  1252.1016  0.196928 -387.331269 -387.320674 -387.319730 -387.366629  38.078 -1956.357826 -1969.261294 -1981.709818 -1811.420818
5996      gdb_5997                   CC(C)(CO)COC       4.05624    1.045700    1.032850   2.2681   75.25 -0.2512  0.0705  0.3217  1274.8642  0.196915 -387.330149 -387.319507 -387.318563 -387.365325  37.833 -1955.655016 -1968.528991 -1980.977515 -1810.602546
5997      gdb_5998                   CC(C)(COC)OC       3.95671    1.092550    1.072570   0.1254   75.61 -0.2472  0.0813  0.3285  1260.7860  0.196307 -387.325710 -387.315016 -387.314071 -387.361291  37.644 -1952.869504 -1965.710848 -1978.158744 -1808.071175
5998      gdb_5999                   COCC(C)(O)CO       3.42791    1.175840    1.099410   1.9559   68.00 -0.2553  0.0636  0.3188  1190.0037  0.173739 -423.261971 -423.251781 -423.250837 -423.296735  36.365 -1776.539475 -1787.919351 -1799.181882 -1644.343409
5999      gdb_6000               CC(=O)C(C)(C)C#C       2.71625    1.741030    1.419180   2.8755   73.65 -0.2427 -0.0144  0.2283   982.0518  0.149076 -347.793190 -347.783411 -347.782467 -347.827556  35.417 -1756.069504 -1765.931435 -1776.007975 -1637.506698
6000      gdb_6001               CC(=O)C(C)(C)C#N       2.72969    1.761640    1.432160   5.7915   68.46 -0.2635 -0.0324  0.2311   956.7517  0.138816 -363.901158 -363.891724 -363.890779 -363.935253  33.366 -1675.216224 -1684.405466 -1693.888382 -1562.860738
6001      gdb_6002               CC(=O)C(C)(O)C#C       2.46476    1.753940    1.631970   2.6775   67.08 -0.2452 -0.0260  0.2192   924.0109  0.125155 -383.722836 -383.713194 -383.712250 -383.757008  34.343 -1575.588503 -1583.758670 -1592.649217 -1470.018899
6002      gdb_6003               CC(=O)C(C)(O)C#N       2.67004    1.763650    1.523450   4.1190   61.84 -0.2625 -0.0415  0.2210   911.9746  0.114811 -399.825859 -399.816594 -399.815649 -399.860374  32.256 -1491.632191 -1499.149749 -1507.446673 -1392.655197
6003      gdb_6004               CC(C)(C#C)C(=O)N       2.68265    1.860940    1.440640   2.9388   70.37 -0.2418  0.0311  0.2730   938.8243  0.139215 -363.872955 -363.863498 -363.862554 -363.906883  34.741 -1657.518588 -1666.693397 -1676.176940 -1545.058307
6004      gdb_6005               CC(C)(C#N)C(=O)N       2.66293    1.902150    1.461600   0.6660   65.23 -0.2650  0.0130  0.2780   912.1952  0.128971 -379.980747 -379.971656 -379.970711 -380.014411  32.649 -1576.554867 -1585.070164 -1593.960084 -1470.306298
6005      gdb_6006       CC([NH3+])(C#C)C([O-])=O       2.71898    1.802870    1.519070   4.9407   62.84 -0.2547  0.0116  0.2664   898.8324  0.116895 -399.796268 -399.787654 -399.786709 -399.829214  31.582 -1473.063572 -1480.989638 -1489.286562 -1373.102016
6006      gdb_6007               CC(N)(C#N)C(N)=O       2.67884    1.918760    1.485310   2.0231   61.81 -0.2600  0.0023  0.2622   887.9612  0.118061 -396.023096 -396.014168 -396.013224 -396.056385  32.139 -1454.525074 -1462.253475 -1470.551026 -1354.418563
6007      gdb_6008               CC(O)(C#C)C(N)=O       2.58490    1.728440    1.661780   3.1656   63.37 -0.2437  0.0103  0.2540   895.5696  0.115380 -399.796851 -399.787613 -399.786669 -399.830389  33.594 -1473.429410 -1480.963911 -1489.261462 -1373.839339
6008      gdb_6009               CC(O)(C#N)C(N)=N       2.60175    1.913010    1.542000   3.4327   62.81 -0.2704 -0.0137  0.2567   886.4190  0.117562 -395.993968 -395.985238 -395.984294 -396.026860  32.018 -1436.246992 -1444.099639 -1452.397191 -1335.891360
6009      gdb_6010               CC(O)(C#N)C(N)=O       2.70861    1.816820    1.552330   5.1318   58.21 -0.2618 -0.0014  0.2604   875.8814  0.105176 -415.900949 -415.892159 -415.891215 -415.934147  31.408 -1390.147671 -1397.074115 -1404.778670 -1296.721621
6010      gdb_6011               CC(=O)C(C)(C)C=O       2.41762    1.852530    1.516980   1.3789   68.70 -0.2495 -0.0551  0.1944   951.5906  0.149226 -384.977332 -384.967579 -384.966635 -385.012015  34.165 -1734.944413 -1744.822032 -1754.898572 -1616.324505
6011      gdb_6012               CC(=O)C(C)(O)C=O       2.44281    1.952650    1.544370   1.4714   61.87 -0.2571 -0.0599  0.1971   901.4576  0.125996 -420.910305 -420.901208 -420.900264 -420.943793  32.334 -1556.551135 -1565.062667 -1573.953214 -1450.296291
6012      gdb_6013               CC(C)(C=O)C(=O)N       2.70875    1.620100    1.550480   3.4716   64.93 -0.2449 -0.0291  0.2158   941.7793  0.139197 -401.049564 -401.040050 -401.039106 -401.083991  33.672 -1631.666472 -1640.804886 -1650.288429 -1519.263295
6013      gdb_6014               CC(O)(C=O)C(N)=O       2.92330    1.753790    1.452150   4.5806   57.94 -0.2484 -0.0345  0.2139   899.7156  0.115287 -436.974764 -436.965524 -436.964580 -437.008772  32.408 -1448.395566 -1455.928184 -1464.225736 -1348.844401
6014      gdb_6015                CC(C)C(C)(C)C#C       2.52485    1.673790    1.360040   0.5638   83.51 -0.2573  0.0612  0.3185  1069.2119  0.196700 -313.049159 -313.038888 -313.037943 -313.083162  38.911 -2052.682968 -2065.791003 -2078.238899 -1907.406477
6015      gdb_6016                CC(C)C(C)(C)C#N       2.52563    1.700630    1.372970   3.9474   78.12 -0.3089  0.0436  0.3525  1042.4395  0.186539 -329.159039 -329.149098 -329.148154 -329.192994  36.795 -1973.029486 -1985.455419 -1997.310946 -1834.100248
6016      gdb_6017                CC(C)C(C)(N)C#N       2.56352    1.731260    1.382660   4.4962   74.64 -0.2584  0.0310  0.2893  1016.8878  0.175299 -345.202239 -345.192368 -345.191424 -345.236034  36.526 -1851.533703 -1863.114382 -1874.376913 -1718.881438
6017      gdb_6018                CC(C)C(C)(O)C#C       2.63218    1.722980    1.373020   1.1489   76.45 -0.2622  0.0366  0.2988  1022.1972  0.173054 -348.977724 -348.967724 -348.966780 -349.011409  37.659 -1871.523630 -1883.023987 -1894.286519 -1739.162529
6018      gdb_6019                CC(C)C(C)(O)C#N       2.62789    1.747010    1.385230   3.2651   71.27 -0.2952  0.0185  0.3137   996.9972  0.162650 -365.085550 -365.075862 -365.074918 -365.119136  35.656 -1790.581244 -1801.388204 -1812.057739 -1664.535393
6019      gdb_6020                CC(N)C(C)(N)C#N       2.60329    1.718640    1.404480   5.7723   71.35 -0.2421  0.0408  0.2828   993.6639  0.164372 -361.244767 -361.234931 -361.233987 -361.278481  36.247 -1729.616234 -1740.329696 -1750.999231 -1603.290515
6020      gdb_6021                CC(O)C(C)(C)C#C       2.57553    1.708310    1.377880   1.2628   76.43 -0.2510  0.0517  0.3027  1019.2065  0.173101 -348.978230 -348.968169 -348.967225 -349.011986  37.768 -1871.841149 -1883.303229 -1894.565760 -1739.524601
6021      gdb_6022                CC(O)C(C)(C)C#N       2.57455    1.734470    1.392310   3.5154   71.21 -0.2817  0.0341  0.3158   992.7853  0.162845 -365.087401 -365.077668 -365.076724 -365.121030  35.691 -1791.742763 -1802.521485 -1813.191021 -1665.723896
6022      gdb_6023                CC(O)C(C)(N)C#N       2.65475    1.771780    1.400870   2.4450   68.04 -0.2730  0.0232  0.2962   964.0427  0.152490 -381.135943 -381.126624 -381.125680 -381.169100  34.641 -1673.599133 -1683.748464 -1693.825004 -1553.661456
6023      gdb_6024                CC(O)C(C)(O)C#C       2.67913    1.742360    1.404040   2.4843   69.49 -0.2623  0.0346  0.2969   974.3105  0.149077 -384.902454 -384.892504 -384.891560 -384.936207  36.669 -1687.957794 -1697.711794 -1707.788334 -1568.754302
6024      gdb_6025                CC(O)C(C)(O)C#N       2.71731    1.810970    1.413410   4.7354   64.24 -0.2850  0.0178  0.3028   941.0401  0.139114 -401.013005 -401.003652 -401.002708 -401.046243  34.240 -1608.725371 -1617.964813 -1627.448357 -1495.576085
6025      gdb_6026                CC(C)(C#N)N(C)C       2.62819    1.762900    1.440760   4.0795   75.29 -0.2250  0.0372  0.2622   997.0512  0.174826 -345.185472 -345.175754 -345.174810 -345.219052  35.810 -1841.012260 -1852.688947 -1863.951479 -1708.225080
6026      gdb_6027                CC(C)C(C)(C)C=O       2.28570    1.787200    1.436630   2.4116   77.93 -0.2463 -0.0184  0.2279  1043.9711  0.196897 -350.228065 -350.217939 -350.216995 -350.262139  37.531 -2028.272240 -2041.470637 -2053.919161 -1882.784279
6027      gdb_6028                CC(C)C(C)(O)C=O       2.43207    1.756640    1.462620   2.8121   70.85 -0.2498 -0.0249  0.2249  1001.2866  0.172595 -386.157331 -386.147143 -386.146198 -386.191962  36.744 -1847.552786 -1858.934544 -1870.196448 -1715.529285
6028      gdb_6029                CC(O)C(C)(C)C=O       2.34909    1.855620    1.448650   1.5380   71.14 -0.2481 -0.0203  0.2278   991.2024  0.173134 -386.156859 -386.146842 -386.145898 -386.190879  36.491 -1847.256602 -1858.745664 -1870.008195 -1714.849693
6029      gdb_6030                CC(O)C(C)(O)C=O       2.56019    1.808500    1.467280   2.6798   63.82 -0.2510 -0.0284  0.2227   948.0715  0.149291 -422.087375 -422.077542 -422.076598 -422.122064  35.218 -1667.321533 -1677.148324 -1687.224864 -1548.449366
6030      gdb_6031                CC(=O)C(C)(C)CO       3.03460    1.492870    1.299660   1.3187   70.85 -0.2387 -0.0093  0.2294  1049.0178  0.173218 -386.162500 -386.152260 -386.151316 -386.197251  36.663 -1850.796380 -1862.145508 -1873.408039 -1718.848180
6031      gdb_6032                CC(=O)C(C)(O)CO       3.05036    1.505560    1.381640   2.3844   64.09 -0.2397 -0.0124  0.2274   996.7300  0.149752 -422.094790 -422.084963 -422.084019 -422.129519  35.160 -1671.974513 -1681.805069 -1691.881608 -1553.127446
6032      gdb_6033        CC(C)(C[NH3+])C([O-])=O       3.00652    1.547120    1.329800  14.2106   72.13 -0.1701 -0.0281  0.1420  1008.8246  0.163720 -402.168382 -402.158804 -402.157859 -402.202386  34.791 -1705.883217 -1716.758575 -1727.427483 -1579.843641
6033      gdb_6034                CC(C)(CO)C(=O)N       3.06876    1.528860    1.321020   2.0521   67.20 -0.2410  0.0355  0.2765  1012.1446  0.162554 -402.235099 -402.224737 -402.223793 -402.270679  36.522 -1747.748734 -1758.132126 -1768.801661 -1622.698113
6034      gdb_6035        CC(N)(C[NH3+])C([O-])=O       2.94474    1.522560    1.422840   4.9284   63.41 -0.2443  0.0234  0.2677   981.2842  0.154385 -418.290159 -418.281242 -418.280298 -418.323271  33.166 -1633.695209 -1644.096170 -1654.172710 -1513.473269
6035      gdb_6036        CC([NH3+])(CO)C([O-])=O       2.95841    1.527530    1.423910   4.4328   59.82 -0.2511  0.0141  0.2652   959.8065  0.141505 -438.168801 -438.159972 -438.159028 -438.201917  32.523 -1569.812910 -1579.380540 -1588.864083 -1456.331045
6036      gdb_6037        CC(O)(C[NH3+])C([O-])=O       2.40616    1.811340    1.649520   3.7704   59.71 -0.2495  0.0154  0.2648   912.5844  0.141752 -438.175773 -438.167042 -438.166097 -438.209024  32.069 -1574.187903 -1583.817028 -1593.299944 -1460.790751
6037      gdb_6038                CC(O)(CO)C(N)=O       3.07903    1.534580    1.420020   2.9983   60.41 -0.2389  0.0341  0.2730   958.4544  0.139951 -438.170758 -438.161302 -438.160358 -438.204600  34.469 -1571.040945 -1580.215127 -1589.698670 -1458.014651
6038      gdb_6039                CCC(C)(C)C(=O)C       2.95038    1.460550    1.271930   2.5002   77.94 -0.2361 -0.0076  0.2284  1112.0773  0.196663 -350.237857 -350.227416 -350.226472 -350.273198  37.888 -2034.416808 -2047.417540 -2059.866063 -1889.723901
6039      gdb_6040                CCC(C)(C)C(=O)N       2.85357    1.478910    1.348870   3.3182   74.52 -0.2376  0.0373  0.2749  1069.3029  0.186481 -366.310682 -366.300388 -366.299444 -366.345932  37.440 -1931.510980 -1943.714775 -1955.570303 -1793.138343
6040      gdb_6041        CCC(C)([NH3+])C([O-])=O       3.00456    1.515620    1.344250   5.0249   66.84 -0.2458  0.0246  0.2704  1022.3250  0.164367 -402.244102 -402.234790 -402.233846 -402.277911  34.202 -1753.398198 -1764.440474 -1775.110009 -1627.236259
6041      gdb_6042                CCC(C)(O)C(C)=O       2.90848    1.473630    1.367280   2.5521   71.23 -0.2385 -0.0092  0.2292  1056.6570  0.172746 -386.169842 -386.159582 -386.158638 -386.205046  36.851 -1855.403551 -1866.740129 -1878.002660 -1723.739613
6042      gdb_6043                CCC(C)(O)C(N)=O       3.03093    1.510460    1.352600   2.5699   67.41 -0.2330  0.0330  0.2659  1023.8937  0.163320 -402.245033 -402.235337 -402.234393 -402.278980  35.815 -1753.982409 -1764.783721 -1775.453257 -1627.907066
6043      gdb_6044        C[NH2+]C(C)(C)C([O-])=O       2.92606    1.627970    1.370160   4.8998   67.25 -0.2448  0.0226  0.2674   998.4762  0.164343 -402.234420 -402.225231 -402.224286 -402.267817  33.833 -1747.322656 -1758.442115 -1769.111023 -1620.902183
6044      gdb_6045                CC(=O)C(C)(C)OC       2.83529    1.642980    1.366250   2.5769   71.36 -0.2399 -0.0103  0.2295  1025.8172  0.172441 -386.157992 -386.147760 -386.146815 -386.193342  36.402 -1847.967569 -1859.321717 -1870.583621 -1716.395247
6045      gdb_6046                CC(C)(C(=O)N)OC       2.97072    1.646070    1.387310   3.2067   67.77 -0.2392  0.0388  0.2779   992.9727  0.162527 -402.233631 -402.223648 -402.222704 -402.268516  35.810 -1746.827551 -1757.448769 -1768.118304 -1621.340811
6046      gdb_6047                 CC(C)C(C)(C)CO       2.82586    1.426690    1.231870   1.3802   80.83 -0.2630  0.0717  0.3347  1149.1694  0.220661 -351.410831 -351.400022 -351.399078 -351.445992  40.181 -2142.616930 -2157.163844 -2170.798360 -1984.440109
6047      gdb_6048                 CC(C)C(C)(O)CO       2.97322    1.486900    1.259800   2.2245   73.89 -0.2537  0.0614  0.3151  1093.3459  0.197484 -387.345222 -387.334883 -387.333939 -387.379578  38.628 -1965.113459 -1978.177569 -1990.626093 -1819.546432
6048      gdb_6049                 CC(O)C(C)(C)CO       2.90514    1.452810    1.257670   2.6431   74.09 -0.2606  0.0669  0.3275  1093.7683  0.196959 -387.339337 -387.328759 -387.327815 -387.373875  39.044 -1961.420569 -1974.334704 -1986.783228 -1815.967748
6049      gdb_6050                 CC(O)C(C)(O)CO       3.00682    1.509260    1.280200   2.0802   66.58 -0.2581  0.0519  0.3101  1041.9134  0.174365 -423.275933 -423.266160 -423.265216 -423.309551  36.952 -1785.300756 -1796.942303 -1808.204834 -1652.385564
6050      gdb_6051                 CCC(C)(C)C(C)C       2.76644    1.390860    1.209430   0.0842   87.88 -0.2931  0.0740  0.3670  1213.1848  0.244209 -315.486417 -315.475511 -315.474567 -315.521486  41.328 -2326.381058 -2342.644837 -2357.465344 -2155.031568
6051      gdb_6052                 CCC(C)(C)C(C)O       2.81378    1.423610    1.235090   1.3576   80.78 -0.2582  0.0693  0.3275  1159.0993  0.220610 -351.416744 -351.406074 -351.405130 -351.451270  40.216 -2146.327391 -2160.961528 -2174.596044 -1987.752102
6052      gdb_6053                 CCC(C)(O)C(C)C       2.86929    1.419490    1.235540   1.3356   80.98 -0.2584  0.0667  0.3251  1162.9722  0.220380 -351.420741 -351.410008 -351.409064 -351.455426  40.298 -2148.835545 -2163.430149 -2177.064664 -1990.360029
6053      gdb_6054                 CCC(C)(O)C(C)O       2.99737    1.486870    1.266420   2.2886   74.10 -0.2539  0.0634  0.3172  1099.7467  0.197420 -387.352042 -387.341825 -387.340880 -387.386054  38.570 -1969.393071 -1982.533737 -1994.981633 -1823.610180
6054      gdb_6055                 CC(C)C(C)(C)OC       2.76544    1.524240    1.296710   1.0193   81.36 -0.2452  0.0765  0.3217  1128.5917  0.219999 -351.408448 -351.397728 -351.396784 -351.443160  39.927 -2141.121576 -2155.724338 -2169.358854 -1982.663004
6055      gdb_6056                 COC(C)(C)C(C)O       2.83479    1.537500    1.315940   1.5739   74.18 -0.2497  0.0693  0.3190  1078.5800  0.196326 -387.337166 -387.326579 -387.325635 -387.371861  38.854 -1960.058247 -1972.966735 -1985.415258 -1814.703945
6056      gdb_6057                CC(=O)C#CC(=O)C       5.08644    0.825340    0.805690   3.1424   70.95 -0.2715 -0.0717  0.1998  1427.5988  0.102822 -382.547171 -382.537788 -382.536844 -382.583167  30.368 -1465.699754 -1472.255341 -1479.959896 -1374.645688
6057      gdb_6058                CC(=O)C#CC(=O)N       5.37250    0.842720    0.793660   3.2733   67.12 -0.2707 -0.0691  0.2016  1392.6312  0.092732 -398.617286 -398.608188 -398.607244 -398.652687  30.000 -1361.093376 -1366.938623 -1374.050182 -1276.043317
6058      gdb_6059        NC(=[NH2+])C#CC([O-])=O       5.58832    0.837260    0.827920  15.0512   77.70 -0.2070 -0.0825  0.1245  1340.2604  0.081224 -414.632712 -414.623253 -414.622309 -414.668877  30.434 -1222.169159 -1226.898694 -1233.417258 -1143.975890
6059      gdb_6060              C(#CC(=O)N)C(=O)N       5.69480    0.878530    0.767390   1.0071   62.97 -0.2673 -0.0609  0.2063  1357.8921  0.082453 -414.688052 -414.679052 -414.678108 -414.724261  29.707 -1256.895507 -1261.913069 -1268.431632 -1178.729848
6060      gdb_6061          CC(N)=[NH+]CC([O-])=O       5.04658    1.031530    0.865890   7.5841   64.74 -0.2456  0.0078  0.2533  1267.5424  0.129229 -417.111816 -417.102874 -417.101930 -417.146010  31.396 -1522.125991 -1530.734159 -1539.624707 -1415.953978
6061      gdb_6062          NC(N)=[NH+]CC([O-])=O       5.21550    1.034580    0.870530   7.5300   61.15 -0.2435  0.0213  0.2648  1232.2110  0.119309 -433.168202 -433.159786 -433.158842 -433.201838  30.369 -1408.904542 -1416.953600 -1425.251152 -1308.759753
6062      gdb_6063         CC(=[NH2+])NCC([O-])=O       5.04672    1.031590    0.865940   7.5854   64.74 -0.2455  0.0078  0.2533  1267.4784  0.129228 -417.111817 -417.102873 -417.101929 -417.146017  31.400 -1522.126618 -1530.733532 -1539.624079 -1415.958371
6063      gdb_6064                 CC(=N)OCC(C)=O       4.95573    1.024710    0.863180   2.7416   67.00 -0.2588 -0.0236  0.2352  1316.3913  0.138559 -401.024153 -401.014576 -401.013632 -401.060167  32.151 -1615.720841 -1624.819721 -1634.303265 -1504.313521
6064      gdb_6065                 CC(=O)CCC(=O)C       5.02295    0.909070    0.813590   1.8820   69.65 -0.2473 -0.0130  0.2343  1414.6332  0.149357 -384.991974 -384.982065 -384.981121 -385.028563  33.283 -1744.132400 -1753.912128 -1763.988667 -1626.708523
6065      gdb_6066                 CC(=O)CCC(=O)N       5.16998    0.914660    0.822180   2.3498   65.93 -0.2449 -0.0089  0.2359  1370.2960  0.139339 -401.063276 -401.053610 -401.052666 -401.099384  32.851 -1640.270875 -1649.313908 -1658.797451 -1528.922541
6066      gdb_6067                 CC(=O)CNC(=O)C       5.10810    0.988980    0.841420   2.1122   66.77 -0.2415 -0.0285  0.2131  1340.4757  0.138702 -401.061937 -401.051947 -401.051003 -401.101291  32.510 -1639.430641 -1648.270360 -1657.753904 -1530.119201
6067      gdb_6068                 CC(=O)CNC(=O)N       5.00017    1.030860    0.888950   1.8350   62.79 -0.2486 -0.0237  0.2249  1263.5379  0.129052 -417.123299 -417.114154 -417.113209 -417.158407  31.654 -1529.331677 -1537.812461 -1546.702381 -1423.733207
6068      gdb_6069                 CC(=O)COC(=O)C       4.50961    1.203110    1.186800   2.6010   61.96 -0.2532 -0.0175  0.2357  1092.0758  0.126628 -420.935513 -420.926152 -420.925208 -420.971027  31.132 -1572.369382 -1580.715251 -1589.605799 -1467.385871
6069      gdb_6070                 CC(=O)COC(=O)N       4.55085    1.218600    1.205350   1.9634   58.17 -0.2497 -0.0146  0.2351  1053.0129  0.116582 -436.999960 -436.991052 -436.990107 -437.034594  30.559 -1464.206283 -1471.947234 -1480.244158 -1365.047938
6070      gdb_6071                 CC(=O)NCC(=O)N       5.22198    1.006150    0.852470   3.0559   62.96 -0.2382  0.0153  0.2535  1291.2691  0.128635 -417.133225 -417.123498 -417.122553 -417.170644  32.174 -1535.560331 -1543.675905 -1552.565825 -1431.412035
6071      gdb_6072                 CC(=O)OCC(=O)N       4.42141    1.251490    1.230620   2.8194   58.26 -0.2550  0.0159  0.2709  1035.9462  0.116767 -437.005379 -436.996403 -436.995459 -437.040341  30.547 -1467.606754 -1475.305034 -1483.602586 -1368.654232
6072      gdb_6073         NC(=[NH2+])CCC([O-])=O       4.69758    1.193200    1.014000   8.2044   62.74 -0.2362  0.0061  0.2423  1114.8911  0.130726 -417.115868 -417.107538 -417.106593 -417.149247  30.169 -1524.668657 -1533.660861 -1542.550781 -1417.985225
6073      gdb_6074         NC(=[NH2+])NCC([O-])=O       5.21551    1.034650    0.870590   7.5305   61.15 -0.2434  0.0213  0.2648  1232.1423  0.119311 -433.168200 -433.159784 -433.158840 -433.201838  30.369 -1408.903287 -1416.952345 -1425.249897 -1308.759753
6074      gdb_6075         NC(=[NH2+])OCC([O-])=O       5.20795    1.043090    0.874000  16.1685   60.02 -0.1702 -0.0313  0.1389  1216.6476  0.104005 -452.987506 -452.978057 -452.977113 -453.023537  31.711 -1307.787114 -1314.299403 -1322.003958 -1215.882774
6075      gdb_6076               C(CC(=O)N)C(=O)N       5.33604    0.920840    0.833790   2.1282   62.23 -0.2450  0.0286  0.2736  1324.5324  0.129416 -417.134409 -417.125051 -417.124107 -417.169924  32.361 -1536.303302 -1544.650427 -1553.540974 -1430.960228
6076      gdb_6077               C(C(=O)N)NC(=O)N       5.11121    1.048770    0.900600   2.2868   58.93 -0.2456  0.0201  0.2657  1216.0295  0.118951 -433.194491 -433.185566 -433.184622 -433.229089  31.296 -1425.401126 -1433.130782 -1441.428334 -1325.860001
6077      gdb_6078               C(C(=O)N)OC(=O)N       4.45166    1.270220    1.247400   1.7334   54.48 -0.2517  0.0235  0.2752   998.0363  0.106783 -453.069829 -453.061319 -453.060375 -453.103979  29.919 -1359.445538 -1366.547057 -1374.251613 -1266.360853
6078      gdb_6079                 CC(C)C#CC(=O)C       4.39639    0.875700    0.756950   3.6016   79.89 -0.2519 -0.0441  0.2077  1520.2960  0.150397 -347.807615 -347.797622 -347.796678 -347.844599  33.994 -1765.121321 -1774.848966 -1784.925505 -1648.201334
6079      gdb_6080                 CC(C)C#CC(=O)N       4.63747    0.818490    0.813910   3.9521   75.95 -0.2487 -0.0150  0.2337  1483.0026  0.139939 -363.877767 -363.867765 -363.866821 -363.915418  33.811 -1660.538161 -1669.370978 -1678.854521 -1550.414097
6080      gdb_6081         CC([NH3+])C#CC([O-])=O       4.77734    0.874530    0.761080   5.3366   68.12 -0.2611 -0.0394  0.2217  1435.0806  0.117516 -399.793927 -399.784876 -399.783932 -399.829119  31.187 -1471.594574 -1479.246418 -1487.543970 -1373.042403
6081      gdb_6082                 CC(O)C#CC(C)=O       4.57828    0.859120    0.762520   2.6675   72.51 -0.2598 -0.0515  0.2083  1473.1280  0.126795 -383.728824 -383.719120 -383.718176 -383.764821  32.773 -1579.346027 -1587.477288 -1596.367836 -1474.921626
6082      gdb_6083                 CC(O)C#CC(N)=O       4.82744    0.867290    0.756990   2.7482   68.40 -0.2575 -0.0255  0.2321  1440.9077  0.116614 -399.798816 -399.789334 -399.788390 -399.834452  32.438 -1474.662465 -1482.043854 -1490.341405 -1376.388908
6083      gdb_6084                  CC(C)C#CC(C)C       3.88087    0.828150    0.796710   0.0117   88.31 -0.2397  0.0619  0.3016  1610.3883  0.197718 -313.063395 -313.052770 -313.051826 -313.100006  37.747 -2061.616186 -2074.502083 -2086.950607 -1917.976238
6084      gdb_6085                  CC(C)C#CC(C)O       4.10342    0.825150    0.777690   1.8152   80.99 -0.2478  0.0416  0.2894  1575.3181  0.174083 -348.986018 -348.975594 -348.974649 -349.023614  36.554 -1876.728189 -1887.962483 -1899.224387 -1746.821276
6085      gdb_6086                  CC(O)C#CC(C)O       4.07988    0.867740    0.762010   1.2745   73.50 -0.2569  0.0303  0.2872  1507.4907  0.150570 -384.907963 -384.897847 -384.896903 -384.943899  35.341 -1691.414741 -1701.064575 -1711.141114 -1573.581101
6086      gdb_6087                  CC(C)CCC(=O)C       4.36088    0.872710    0.766930   2.5631   79.26 -0.2414 -0.0069  0.2346  1551.9028  0.196729 -350.242898 -350.232322 -350.231378 -350.279945  36.926 -2037.580081 -2050.496099 -2062.944623 -1893.957704
6087      gdb_6088                  CC(C)CCC(=O)N       4.40825    0.893410    0.771440   3.3858   75.74 -0.2432  0.0357  0.2789  1500.8904  0.186765 -366.313776 -366.303424 -366.302480 -366.350074  36.484 -1933.452493 -1945.619892 -1957.475420 -1795.737485
6088      gdb_6089                  CC(C)CNC(=O)C       4.28311    0.977210    0.957960   3.4701   76.42 -0.2405  0.0379  0.2784  1352.4416  0.186559 -366.312903 -366.302493 -366.301549 -366.349822  36.151 -1932.904678 -1945.035682 -1956.891209 -1795.579353
6089      gdb_6090                  CC(C)CNC(=O)N       4.08827    1.051160    0.946960   3.4448   72.24 -0.2442  0.0570  0.3012  1301.5740  0.176395 -382.374149 -382.364227 -382.363283 -382.409500  35.696 -1822.732922 -1834.280971 -1845.543502 -1690.801038
6090      gdb_6091                  CC(C)COC(=O)C       4.41031    0.989950    0.866000   2.0118   72.54 -0.2655  0.0193  0.2849  1387.8725  0.174073 -386.193253 -386.183130 -386.182186 -386.229453  34.810 -1870.094164 -1881.516711 -1892.779242 -1739.055225
6091      gdb_6092                  CC(C)COC(=O)N       4.55695    0.996360    0.874760   2.4933   68.65 -0.2645  0.0587  0.3232  1347.2867  0.163930 -402.257141 -402.247431 -402.246487 -402.292437  34.368 -1761.580288 -1772.372815 -1783.042351 -1636.351454
6092      gdb_6093          CC(C)[NH2+]CC([O-])=O       3.83998    1.108910    0.962670   5.3854   68.12 -0.2445  0.0225  0.2671  1247.9358  0.164516 -402.236508 -402.227325 -402.226381 -402.271136  33.006 -1748.632895 -1759.756119 -1770.425655 -1622.984885
6093      gdb_6094                  CC(C)OCC(=O)C       4.19413    1.002410    0.858570   2.9605   72.69 -0.2423 -0.0100  0.2323  1374.7742  0.172598 -386.161316 -386.151033 -386.150089 -386.198001  35.451 -1850.053409 -1861.375554 -1872.638086 -1719.318812
6094      gdb_6095                  CC(C)OCC(=O)N       4.47368    1.003380    0.862140   3.7105   69.11 -0.2404  0.0387  0.2791  1344.8606  0.162925 -402.236212 -402.226281 -402.225337 -402.272002  34.813 -1748.447152 -1759.101000 -1769.770535 -1623.528308
6095      gdb_6096          CC([NH3+])CCC([O-])=O       4.37515    1.110290    0.939800   6.9227   68.51 -0.2367  0.0362  0.2729  1238.8308  0.165678 -402.244586 -402.235719 -402.234775 -402.278391  32.438 -1753.701912 -1765.023430 -1775.692965 -1627.537463
6096      gdb_6097                  CC(O)CCC(C)=O       4.59086    0.871610    0.799180   1.2829   72.27 -0.2416 -0.0062  0.2354  1480.5339  0.173416 -386.170418 -386.160242 -386.159297 -386.206511  35.605 -1855.764996 -1867.154285 -1878.416189 -1724.658913
6097      gdb_6098                  CC(O)CCC(N)=O       4.70682    0.871190    0.826070   2.2424   68.71 -0.2440  0.0362  0.2802  1426.1213  0.163489 -402.241446 -402.231525 -402.230581 -402.277093  35.127 -1751.731534 -1762.391657 -1773.061192 -1626.722956
6098      gdb_6099                  CC(O)CNC(C)=O       4.47339    0.975800    0.838780   3.1699   70.02 -0.2384  0.0391  0.2776  1383.7530  0.163361 -402.240726 -402.230773 -402.229828 -402.276843  34.619 -1751.279728 -1761.919770 -1772.588678 -1626.566079
6099      gdb_6100                  CC(O)CNC(N)=O       4.79209    0.961390    0.827060   2.6324   65.76 -0.2405  0.0609  0.3014  1363.2141  0.153133 -418.302005 -418.292538 -418.291594 -418.336810  34.051 -1641.128680 -1651.184512 -1661.261052 -1521.969114
6100      gdb_6101                  CC(O)COC(C)=O       4.57689    1.170160    1.077010   2.3375   65.21 -0.2610  0.0048  0.2657  1163.7816  0.151276 -422.120103 -422.110653 -422.109709 -422.155047  33.040 -1687.858648 -1697.925775 -1708.002314 -1569.146495
6101      gdb_6102                  CC(O)COC(N)=O       4.67266    0.990540    0.886750   2.3941   61.38 -0.2682  0.0542  0.3224  1287.7610  0.140370 -438.180702 -438.171240 -438.170296 -438.216111  33.168 -1577.280895 -1586.451311 -1595.934855 -1465.237908
6102      gdb_6103           C[NH+](C)CCC([O-])=O       3.97264    1.164300    1.105160   6.0516   68.73 -0.2477  0.0288  0.2765  1154.9541  0.164980 -402.229259 -402.220404 -402.219460 -402.262971  32.008 -1744.084082 -1755.413129 -1766.082665 -1617.861274
6103      gdb_6104                   CC(C)CCC(C)C       3.84575    0.849470    0.732940   0.0000   89.43 -0.2964  0.0826  0.3790  1680.6032  0.244479 -315.494298 -315.483261 -315.482316 -315.530803  40.343 -2331.326457 -2347.508031 -2362.327912 -2160.878070
6104      gdb_6105                   CC(C)CCC(C)O       4.03905    0.817240    0.788180   1.4250   82.24 -0.2607  0.0737  0.3344  1607.0327  0.220796 -351.421383 -351.410571 -351.409627 -351.457555  39.214 -2149.238405 -2163.783436 -2177.417952 -1991.695996
6105      gdb_6106                   CC(C)COC(C)C       3.93372    0.900530    0.872210   0.9132   82.96 -0.2464  0.0858  0.3322  1511.0854  0.220197 -351.418315 -351.407434 -351.406490 -351.454751  38.956 -2147.313208 -2161.814941 -2175.449456 -1989.936461
6106      gdb_6107                   CC(O)COC(C)C       4.02510    0.953130    0.811340   1.8703   75.64 -0.2516  0.0766  0.3282  1468.4270  0.196750 -387.342406 -387.331800 -387.330856 -387.378523  37.748 -1963.346394 -1976.242959 -1988.691483 -1818.884410
6107      gdb_6108                   CC(O)CCC(C)O       4.22446    0.831910    0.810640   0.0652   75.13 -0.2586  0.0707  0.3294  1533.2090  0.197466 -387.348631 -387.338188 -387.337244 -387.384193  37.921 -1967.252638 -1980.251487 -1992.700010 -1822.442386
6108      gdb_6109                CC1(C)CC(=O)C1O       2.89519    1.810880    1.508260   2.2614   68.01 -0.2481 -0.0250  0.2231   926.2964  0.151013 -384.952233 -384.943402 -384.942458 -384.985023  32.743 -1719.194565 -1729.650747 -1739.727287 -1599.386782
6109      gdb_6110                CC1(C)NC(=O)C1O       2.98043    1.810310    1.480950   2.9161   64.92 -0.2483  0.0206  0.2689   917.7384  0.140052 -401.025094 -401.016270 -401.015326 -401.058052  32.235 -1616.311327 -1625.882722 -1635.366265 -1502.986339
6110      gdb_6111                CC1(C)OC(=N)C1N       2.82695    1.868050    1.495430   1.8086   69.28 -0.2448  0.0237  0.2685   935.0320  0.153011 -381.127943 -381.119173 -381.118229 -381.160770  32.550 -1668.579061 -1679.072894 -1689.149434 -1548.434306
6111      gdb_6112                CC1(C)OC(=N)C1O       2.93699    1.876280    1.517070   1.7327   65.77 -0.2671  0.0159  0.2830   908.7037  0.139936 -401.006968 -400.998225 -400.997281 -401.039910  31.859 -1604.937099 -1614.559322 -1624.042865 -1491.602071
6112      gdb_6113                CC1(C)OC(=O)C1N       2.82202    1.878190    1.497870   3.3092   64.14 -0.2428  0.0066  0.2494   916.7426  0.141002 -401.031639 -401.023037 -401.022093 -401.064332  31.547 -1620.418373 -1630.129075 -1639.612619 -1506.927095
6113      gdb_6114                CC1(C)OC(=O)C1O       2.92481    1.892050    1.518610   2.9870   60.70 -0.2654 -0.0007  0.2647   890.6775  0.127829 -420.909173 -420.900534 -420.899589 -420.942172  30.863 -1555.840795 -1564.639726 -1573.529646 -1449.279099
6114      gdb_6115                CC1(O)CC(=O)C1O       2.96258    1.825830    1.512680   2.7464   60.84 -0.2491 -0.0305  0.2186   884.9555  0.127148 -420.878314 -420.869730 -420.868786 -420.910890  31.691 -1536.476494 -1545.309938 -1554.200486 -1429.649362
6115      gdb_6116                CC1C(=N)OC1(C)C       2.79671    1.854250    1.477210   2.9320   72.72 -0.2555  0.0326  0.2881   961.0049  0.163798 -365.084107 -365.075305 -365.074361 -365.116953  32.914 -1789.675748 -1801.038681 -1811.708217 -1663.165541
6116      gdb_6117                CC1C(=O)CC1(C)C       2.76960    1.757210    1.438030   2.8652   75.05 -0.2345 -0.0128  0.2217   989.9132  0.174554 -349.028340 -349.019312 -349.018368 -349.061426  33.955 -1903.285625 -1915.395921 -1926.658453 -1770.548646
6117      gdb_6118                CC1C(=O)CC1(C)O       2.83347    1.778610    1.447560   3.0246   68.01 -0.2354 -0.0157  0.2197   945.9761  0.150656 -384.955875 -384.947065 -384.946121 -384.988777  32.936 -1721.479953 -1731.949313 -1742.025852 -1601.742450
6118      gdb_6119                CC1C(=O)NC1(C)C       2.83333    1.786260    1.437060   3.8452   71.99 -0.2396  0.0393  0.2789   971.5767  0.163752 -365.102549 -365.093554 -365.092610 -365.135831  33.437 -1801.248269 -1812.490093 -1823.159629 -1675.011656
6119      gdb_6120                CC1C(=O)OC1(C)C       2.79908    1.864250    1.481880   4.3041   67.56 -0.2641  0.0155  0.2795   941.8749  0.151886 -384.988550 -384.979929 -384.978984 -385.021251  31.844 -1741.983809 -1752.571769 -1762.647681 -1622.120178
6120      gdb_6121                CC1(CC(=O)N1C)C       2.89836    1.777530    1.474320   3.9189   72.85 -0.2377  0.0420  0.2797   962.6767  0.163776 -365.101541 -365.092524 -365.091580 -365.134776  32.891 -1800.615740 -1811.843759 -1822.513294 -1674.349634
6121      gdb_6122                CC1(C)CC(O)C1=O       3.11663    1.658750    1.432610   2.3574   68.14 -0.2440 -0.0262  0.2178   961.1701  0.151172 -384.950798 -384.941792 -384.940848 -384.983940  32.782 -1718.294090 -1728.640458 -1738.716997 -1598.707189
6122      gdb_6123                CC1(O)CC(O)C1=O       3.20036    1.682920    1.430010   1.9592   61.31 -0.2383 -0.0351  0.2032   921.1979  0.127321 -420.874551 -420.865748 -420.864804 -420.907651  31.700 -1534.115178 -1542.811198 -1551.701745 -1427.616860
6123      gdb_6124                CC1CC(C)(C)C1=O       2.96766    1.638230    1.431370   2.5722   75.39 -0.2300 -0.0139  0.2161  1014.4257  0.174672 -349.029823 -349.020543 -349.019599 -349.063411  33.985 -1904.216221 -1916.168385 -1927.430917 -1771.794252
6124      gdb_6125                CC1CC(C)(O)C1=O       3.15344    1.669260    1.422300   2.2180   68.30 -0.2440 -0.0261  0.2179   968.0753  0.150917 -384.955348 -384.946279 -384.945335 -384.988696  32.880 -1721.149255 -1731.456091 -1741.532630 -1601.691622
6125      gdb_6126                CC1NC(C)(C)C1=O       2.93487    1.698070    1.475290   2.4935   72.24 -0.2361 -0.0201  0.2160   982.4580  0.163141 -365.072619 -365.063483 -365.062539 -365.105968  33.408 -1782.466925 -1793.620270 -1804.289805 -1656.272355
6126      gdb_6127                CC1OC(C)(C)C1=O       2.87213    1.778850    1.523620   1.0343   68.62 -0.2461 -0.0267  0.2194   949.9109  0.150336 -384.957182 -384.948093 -384.947148 -384.990606  32.627 -1722.300107 -1732.594392 -1742.670304 -1602.890164
6127      gdb_6128                CC1(CN(C1=O)C)C       3.08804    1.669250    1.443580   3.4078   73.61 -0.2395  0.0416  0.2811   989.7983  0.164101 -365.098349 -365.089176 -365.088231 -365.131830  32.702 -1798.612731 -1809.742859 -1820.411767 -1672.500993
6128      gdb_6129                CN1CC(C)(O)C1=O       3.17502    1.695800    1.447750   2.5298   66.47 -0.2394  0.0291  0.2686   947.1208  0.140387 -401.022664 -401.013691 -401.012747 -401.056027  31.604 -1614.786480 -1624.264376 -1633.747919 -1501.715633
6129      gdb_6130                 CC1(C)CC(O)C1O       3.05820    1.690480    1.419350   1.1737   70.46 -0.2466  0.0585  0.3051   979.6012  0.175315 -386.132719 -386.123649 -386.122704 -386.165680  34.553 -1832.108534 -1844.191848 -1855.453752 -1699.037093
6130      gdb_6131                 CC1(O)CC(O)C1O       2.84704    1.826540    1.596870   3.4951   63.47 -0.2443  0.0595  0.3037   896.1389  0.151430 -422.062015 -422.053163 -422.052219 -422.094503  33.682 -1651.407905 -1661.850282 -1671.926822 -1531.154590
6131      gdb_6132                 CC1C(O)CC1(C)C       2.66563    1.779790    1.530530   1.2720   77.92 -0.2496  0.0727  0.3223   995.5435  0.198463 -350.204562 -350.195189 -350.194245 -350.237437  36.153 -2013.523896 -2027.194807 -2039.643331 -1867.283551
6132      gdb_6133                 CC1C(O)CC1(C)O       2.69364    1.819310    1.556980   1.8862   70.91 -0.2470  0.0735  0.3205   946.5535  0.174935 -386.133892 -386.124808 -386.123863 -386.166487  34.983 -1832.844602 -1844.919131 -1856.181035 -1699.543493
6133      gdb_6134                 CC1CC(C)(C)C1C       2.64181    1.695230    1.453710   0.0967   84.59 -0.2696  0.0749  0.3444  1063.7880  0.221954 -314.277174 -314.267481 -314.266537 -314.310483  37.429 -2195.421813 -2210.669654 -2224.304169 -2036.338869
6134      gdb_6135                 CC1CC(C)(C)C1O       2.97848    1.663170    1.393870   1.3113   78.07 -0.2508  0.0693  0.3202  1036.1127  0.198369 -350.205520 -350.196060 -350.195116 -350.238717  36.211 -2014.125050 -2027.741368 -2040.189891 -1868.086763
6135      gdb_6136                 CC1CC(C)(O)C1C       2.95017    1.661060    1.369520   1.3001   77.90 -0.2497  0.0706  0.3203  1041.5002  0.198259 -350.207930 -350.198455 -350.197511 -350.241066  36.364 -2015.637347 -2029.244252 -2041.692775 -1869.560782
6136      gdb_6137                 CC1CC(C)(O)C1O       2.87232    1.788390    1.534280   1.3355   70.54 -0.2431  0.0573  0.3004   955.6204  0.175203 -386.137920 -386.128829 -386.127884 -386.170950  34.611 -1835.372209 -1847.442344 -1858.704248 -1702.344066
6137      gdb_6138                 CC1OC(C)(C)C1C       2.73277    1.750090    1.481870   1.6099   77.64 -0.2367  0.0758  0.3125  1020.1144  0.197868 -350.210862 -350.201287 -350.200342 -350.244833  35.990 -2017.477203 -2031.021357 -2043.469253 -1871.924608
6138      gdb_6139                 CC1OC(C)(C)C1O       2.89849    1.777970    1.508280   2.2227   71.05 -0.2408  0.0636  0.3044   969.5916  0.174056 -386.137171 -386.127742 -386.126798 -386.170803  34.889 -1834.902204 -1846.760242 -1858.022774 -1702.251822
6139      gdb_6140                CC1(CC(C1)C#C)C       4.62191    1.183450    1.124000   0.9121   81.86 -0.2525  0.0525  0.3050  1152.0797  0.175023 -311.837157 -311.828267 -311.827323 -311.870098  34.182 -1919.992425 -1932.189945 -1943.452476 -1787.420481
6140      gdb_6141                CC1(CC(C1)C#N)C       4.61810    1.190240    1.130550   4.3882   76.32 -0.3006  0.0327  0.3333  1122.3463  0.164951 -327.946044 -327.937546 -327.936601 -327.978803  31.983 -1839.715826 -1851.270149 -1861.939057 -1713.407049
6141      gdb_6142                CC1(C)CC(N1)C#N       4.69890    1.231110    1.163910   4.9564   72.76 -0.2493  0.0202  0.2695  1085.0763  0.153442 -343.986454 -343.978084 -343.977140 -344.019052  31.385 -1716.469293 -1727.214757 -1737.291297 -1596.436862
6142      gdb_6143                CC1(C)CC(O1)C#C       4.46339    1.350330    1.249760   1.7497   74.07 -0.2504  0.0272  0.2776  1040.3887  0.150943 -347.763395 -347.754690 -347.753745 -347.796637  32.582 -1737.372873 -1747.908749 -1757.984661 -1618.104748
6143      gdb_6144                CC1(C)CC(O1)C#N       4.44980    1.370300    1.265830   4.4616   68.70 -0.2750  0.0057  0.2807  1008.2081  0.140658 -363.869602 -363.861258 -363.860314 -363.902581  30.530 -1655.414550 -1665.287777 -1674.771320 -1542.358764
6144      gdb_6145                CC1(O)CC(C1)C#C       4.88588    1.181940    1.130670   1.8364   74.81 -0.2504  0.0496  0.3000  1107.5171  0.151410 -347.765250 -347.756659 -347.755715 -347.797831  33.027 -1738.536902 -1749.144314 -1759.220854 -1618.853993
6145      gdb_6146                CC1(O)CC(C1)C#N       4.89060    1.187690    1.136580   5.1423   69.40 -0.2757  0.0316  0.3073  1078.4209  0.141282 -363.873793 -363.865585 -363.864641 -363.906199  30.843 -1658.044440 -1668.003008 -1677.486552 -1544.629091
6146      gdb_6147                CC1(CC(C1)C=O)C       4.67099    1.111820    1.060770   3.0570   76.48 -0.2445 -0.0204  0.2241  1188.5173  0.175145 -349.015121 -349.006297 -349.005353 -349.048528  32.868 -1894.990584 -1907.228892 -1918.491423 -1762.455035
6147      gdb_6148                CC1(C)CC(O1)C=O       4.23613    1.348510    1.272310   2.1651   68.15 -0.2414 -0.0295  0.2119  1028.0723  0.150737 -384.942701 -384.933964 -384.933020 -384.976550  31.458 -1713.213149 -1723.728317 -1733.804857 -1594.069898
6148      gdb_6149                CC1(CN(C1)C=O)C       4.55964    1.180570    1.167330   4.3713   74.27 -0.2383  0.0289  0.2673  1120.5531  0.164373 -365.082965 -365.074123 -365.073178 -365.117500  31.621 -1788.959133 -1800.296966 -1810.965874 -1663.508789
6149      gdb_6150                CC1(O)CC(C1)C=O       4.91296    1.111730    1.066360   3.4253   69.62 -0.2457 -0.0209  0.2248  1141.7052  0.151470 -384.943961 -384.935398 -384.934453 -384.977068  31.762 -1714.003810 -1724.628165 -1734.704077 -1594.394947
6150      gdb_6151                CC1(CN(C1)C=O)O       4.78512    1.181370    1.175460   5.1338   67.29 -0.2400  0.0267  0.2667  1074.6018  0.140638 -401.009061 -401.000502 -400.999558 -401.043021  30.539 -1606.250475 -1615.988160 -1625.471703 -1493.554251
6151      gdb_6152                CC1(CC(=NC)O1)C       4.37152    1.250180    1.248800   2.5284   75.11 -0.2425  0.0365  0.2789  1104.6837  0.163310 -365.076901 -365.067843 -365.066899 -365.110543  32.833 -1785.153918 -1796.356209 -1807.025745 -1659.143209
6152      gdb_6153                 CC1(CC(C1)CO)C       4.22967    1.088830    1.066040   1.2613   78.67 -0.2608  0.0780  0.3387  1241.5266  0.198934 -350.199808 -350.190434 -350.189490 -350.233505  35.365 -2010.540719 -2024.211002 -2036.659526 -1864.816186
6153      gdb_6154                 CC1(C)CC(CO)O1       3.98176    1.261440    1.229700   2.6864   71.15 -0.2448  0.0743  0.3191  1102.0012  0.175381 -386.134619 -386.125617 -386.124673 -386.168237  33.503 -1833.300801 -1845.426785 -1856.689317 -1700.641634
6154      gdb_6155                 CC1(O)CC(CO)C1       4.12080    1.173430    1.139390   2.5994   71.29 -0.2517  0.0728  0.3245  1138.3899  0.175053 -386.126968 -386.117789 -386.116844 -386.160629  34.335 -1828.499730 -1840.514645 -1851.776549 -1695.867545
6155      gdb_6156                 CCC1CC(C1)(C)C       4.12582    1.081620    1.060560   0.0600   85.72 -0.2753  0.0824  0.3577  1302.6631  0.222361 -314.279454 -314.269867 -314.268922 -314.313267  36.653 -2196.852533 -2212.166890 -2225.800778 -2038.085854
6156      gdb_6157                 CCC1CC(C)(C)O1       3.99296    1.211360    1.187380   1.4723   78.60 -0.2381  0.0834  0.3215  1183.8171  0.198268 -350.212377 -350.202937 -350.201993 -350.246389  35.222 -2018.427879 -2032.056747 -2044.505271 -1872.901012
6157      gdb_6158                 CCC1CC(C)(O)C1       4.29551    1.082280    1.068870   1.3578   78.64 -0.2509  0.0746  0.3255  1254.3144  0.198639 -350.208239 -350.198898 -350.197953 -350.241832  35.573 -2015.831247 -2029.522238 -2041.970134 -1870.041453
6158      gdb_6159                 CC1(CC(C1)OC)C       4.33956    1.137380    1.107420   1.0430   79.10 -0.2425  0.0823  0.3249  1220.1653  0.198445 -350.195585 -350.186248 -350.185303 -350.229207  35.040 -2007.890748 -2021.584249 -2034.032145 -1862.119152
6159      gdb_6160                 COC1CC(C)(O)C1       4.52443    1.138870    1.117380   1.6520   72.02 -0.2450  0.0729  0.3178  1171.6182  0.174761 -386.123646 -386.114574 -386.113629 -386.157007  33.918 -1826.415145 -1838.497204 -1849.759108 -1693.594708
6160      gdb_6161                CC(=O)C1CC1(C)C       3.38263    1.403530    1.280280   2.6287   77.08 -0.2390 -0.0098  0.2292  1082.5603  0.174542 -349.029619 -349.020316 -349.019372 -349.063213  34.365 -1904.088209 -1916.025940 -1927.288472 -1771.670005
6161      gdb_6162                CC(=O)C1CC1(C)O       3.45959    1.417210    1.296680   1.8063   69.73 -0.2422 -0.0131  0.2291  1032.6066  0.150547 -384.954188 -384.945074 -384.944130 -384.987687  33.377 -1720.421345 -1730.699942 -1740.776482 -1601.058466
6162      gdb_6163                CC(=O)C1NC1(C)C       3.47674    1.407990    1.267930   3.9423   73.59 -0.2362 -0.0155  0.2207  1069.6917  0.162826 -365.067430 -365.058188 -365.057244 -365.101137  33.674 -1779.210781 -1790.297610 -1800.967145 -1653.240859
6163      gdb_6164                CC(=O)C1OC1(C)C       3.57474    1.415490    1.278210   3.5488   69.68 -0.2470 -0.0264  0.2205  1050.1498  0.149816 -384.951734 -384.942479 -384.941535 -384.985565  33.084 -1718.881438 -1729.071557 -1739.148096 -1599.726891
6164      gdb_6165                CC(=O)N1CC1(C)C       3.47753    1.511690    1.328990   3.1744   73.32 -0.2395  0.0152  0.2547  1029.6492  0.162607 -365.080876 -365.071490 -365.070546 -365.114835  33.644 -1787.648267 -1798.644734 -1809.314270 -1661.836477
6165      gdb_6166                CC1(C)CC1C(N)=O       3.47752    1.422510    1.298790   3.3264   73.22 -0.2433  0.0287  0.2720  1044.3771  0.164346 -365.100246 -365.091126 -365.090182 -365.133495  33.999 -1799.803116 -1810.966501 -1821.636037 -1673.545795
6166      gdb_6167                CC1(CN1C(=O)N)C       3.56561    1.555790    1.357040   3.1813   69.29 -0.2424  0.0445  0.2869   986.3970  0.152708 -381.146501 -381.137664 -381.136720 -381.179479  32.883 -1680.224373 -1690.676163 -1700.752703 -1560.174372
6167      gdb_6168                CC1(C)NC1C(N)=O       3.59232    1.428320    1.275150   4.7095   69.83 -0.2384  0.0226  0.2610  1034.2706  0.152357 -381.138180 -381.128923 -381.127979 -381.172061  33.470 -1675.002871 -1685.191107 -1695.267647 -1555.519510
6168      gdb_6169                CC1(C)OC1C(N)=O       3.65877    1.418900    1.349930   2.5208   65.13 -0.2455  0.0171  0.2626   997.4550  0.140119 -401.027869 -401.019052 -401.018108 -401.060869  32.401 -1618.052664 -1627.628452 -1637.111995 -1504.754032
6169      gdb_6170        CC1([NH3+])CC1C([O-])=O       3.52771    1.454620    1.329070  14.8691   68.94 -0.1663 -0.0307  0.1356   983.6688  0.141465 -400.946882 -400.938450 -400.937506 -400.979667  31.127 -1567.232593 -1577.049971 -1586.533515 -1453.799046
6170      gdb_6171                CC1(O)CC1C(N)=O       3.61074    1.420390    1.292330   3.2114   66.32 -0.2423  0.0254  0.2678  1001.8499  0.140564 -401.025593 -401.016793 -401.015849 -401.058526  32.878 -1616.624454 -1626.210909 -1635.694452 -1503.283778
6171      gdb_6172                 CC(C)C1CC1(C)C       3.11181    1.303200    1.171570   0.1034   85.87 -0.2556  0.0823  0.3379  1213.1308  0.221334 -314.276964 -314.266862 -314.265918 -314.311072  38.244 -2195.290036 -2210.281226 -2223.915741 -2036.708471
6172      gdb_6173                 CC(C)C1CC1(C)O       3.18291    1.317940    1.177610   1.3312   78.75 -0.2455  0.0765  0.3219  1164.3905  0.197567 -350.201922 -350.192088 -350.191144 -350.235806  37.147 -2011.867273 -2025.248902 -2037.697426 -1866.260084
6173      gdb_6174                 CC(C)C1OC1(C)C       3.29537    1.288680    1.186180   1.7313   78.69 -0.2536  0.0842  0.3377  1181.4947  0.197018 -350.208721 -350.198686 -350.197742 -350.243130  36.891 -2016.133706 -2029.389206 -2041.837730 -1870.855960
6174      gdb_6175                 CC(O)C1CC1(C)C       3.21039    1.337040    1.187700   1.3684   78.78 -0.2529  0.0770  0.3299  1158.0268  0.197607 -350.202606 -350.192618 -350.191674 -350.236808  37.186 -2012.296489 -2025.581482 -2038.030005 -1866.888848
6175      gdb_6176                 CC(O)C1CC1(C)O       3.28540    1.359540    1.196600   1.4854   71.62 -0.2453  0.0750  0.3204  1106.8779  0.173999 -386.127432 -386.117778 -386.116834 -386.161257  35.998 -1828.790894 -1840.507742 -1851.770274 -1696.261621
6176      gdb_6177                 CC(O)C1NC1(C)C       3.31406    1.309140    1.185550   2.1856   75.40 -0.2389  0.0737  0.3125  1149.2260  0.186362 -366.247120 -366.237261 -366.236317 -366.281465  36.322 -1891.625253 -1904.102014 -1915.957542 -1752.684720
6177      gdb_6178                 CC(O)C1OC1(C)C       3.40740    1.286300    1.194170   1.1097   71.68 -0.2535  0.0717  0.3252  1137.6138  0.173358 -386.132218 -386.122357 -386.121413 -386.166712  35.765 -1831.794152 -1843.381106 -1854.643638 -1699.684683
6178      gdb_6179               CC1(CC(=O)C=C1)C       3.81262    1.513520    1.424010   3.6287   74.49 -0.2354 -0.0432  0.1922   965.4102  0.153237 -347.851192 -347.843229 -347.842285 -347.883522  30.415 -1792.466281 -1803.467769 -1813.544308 -1672.625867
6179      gdb_6180               CC1(C=CC(=O)N1)C       3.84856    1.597680    1.494020   4.3614   70.78 -0.2402 -0.0254  0.2149   922.1938  0.141995 -363.920944 -363.912984 -363.912040 -363.953178  30.213 -1687.632117 -1697.746307 -1707.229851 -1574.108837
6180      gdb_6181               CC1(C)OC(=N)C=C1       3.80834    1.670820    1.551790   4.1990   72.96 -0.2421 -0.0305  0.2115   907.0180  0.141969 -363.897029 -363.889338 -363.888394 -363.928584  29.615 -1672.625239 -1682.908229 -1692.391773 -1558.675880
6181      gdb_6182               CC1(C=CC(=O)O1)C       3.82342    1.674630    1.558340   4.7885   66.96 -0.2651 -0.0416  0.2235   886.1646  0.129872 -383.802685 -383.795170 -383.794226 -383.834106  28.590 -1625.694469 -1635.199348 -1644.089895 -1518.398588
6182      gdb_6183               CC1(O)CC(=O)C=C1       3.94342    1.538980    1.433890   4.1513   67.37 -0.2406 -0.0494  0.1912   919.9071  0.129323 -383.776531 -383.768771 -383.767827 -383.808606  29.402 -1609.282599 -1618.633738 -1627.524285 -1502.397108
6183      gdb_6184                CC1(CC(=O)CO1)C       3.71360    1.559410    1.467590   2.1445   67.64 -0.2418 -0.0226  0.2192   944.2922  0.152074 -384.975241 -384.967127 -384.966182 -385.007455  30.861 -1733.632292 -1744.538398 -1754.614310 -1613.463063
6184      gdb_6185                CC1(C)CCC(=N)O1       3.49360    1.641240    1.496580   3.3426   72.62 -0.2506  0.0342  0.2848   952.7664  0.165521 -365.105112 -365.096993 -365.096048 -365.137251  31.253 -1802.856575 -1814.648096 -1825.317004 -1675.902719
6185      gdb_6186                CC1(CCC(=O)C1)C       3.51941    1.516500    1.407660   2.8792   74.29 -0.2343 -0.0122  0.2222   997.3116  0.176309 -349.052602 -349.044282 -349.043338 -349.084961  32.286 -1918.510249 -1931.064821 -1942.327353 -1785.317071
6186      gdb_6187                CC1(CCC(=O)N1)C       3.53600    1.564840    1.440970   3.9382   71.65 -0.2349  0.0381  0.2731   970.6780  0.165884 -365.127337 -365.119152 -365.118208 -365.159545  31.547 -1816.802962 -1828.553068 -1839.222604 -1689.892405
6187      gdb_6188                CC1(CCC(=O)O1)C       3.51448    1.641480    1.501610   4.3856   67.56 -0.2600  0.0186  0.2786   933.7242  0.153329 -385.007801 -384.999822 -384.998878 -385.039856  30.310 -1754.063985 -1765.054805 -1775.131345 -1633.794983
6188      gdb_6189                CC1(CC(=O)NC1)C       3.72202    1.518610    1.427040   3.8100   71.25 -0.2363  0.0379  0.2742   973.0263  0.166200 -365.123280 -365.115163 -365.114219 -365.155324  31.313 -1814.257158 -1826.049935 -1836.719471 -1687.243689
6189      gdb_6190                CC1(CNC(=O)N1)C       3.74565    1.589550    1.485730   4.0797   67.89 -0.2434  0.0621  0.3055   935.0652  0.155120 -381.185268 -381.177325 -381.176380 -381.216989  30.748 -1704.551015 -1715.563798 -1725.639710 -1583.712234
6190      gdb_6191                CC1(CNC(=O)O1)C       3.71105    1.654120    1.535460   4.8916   64.15 -0.2585  0.0564  0.3149   904.8072  0.142470 -401.067372 -401.059529 -401.058585 -401.099254  29.588 -1642.841152 -1653.028133 -1662.511677 -1528.840965
6191      gdb_6192                CC1(C)COC(=N)C1       3.76424    1.548260    1.463560   3.2021   72.33 -0.2537  0.0326  0.2863   963.5620  0.165804 -365.097538 -365.089464 -365.088520 -365.129558  31.032 -1798.103822 -1809.923581 -1820.593117 -1671.075292
6192      gdb_6193                CC1(C)COC(=N)O1       3.76847    1.664460    1.556030   4.3796   65.55 -0.2500  0.0586  0.3086   903.2987  0.141887 -401.035194 -401.027358 -401.026414 -401.067180  29.428 -1622.649168 -1632.840541 -1642.324085 -1508.714241
6193      gdb_6194                CC1(CC(=O)OC1)C       3.79186    1.541520    1.460170   4.4288   67.17 -0.2624  0.0159  0.2783   946.6388  0.153621 -385.000006 -384.992090 -384.991146 -385.031945  30.085 -1749.172552 -1760.202906 -1770.279445 -1628.830759
6194      gdb_6195                CC1(COC(=O)N1)C       3.81416    1.600110    1.505700   5.0856   64.08 -0.2598  0.0538  0.3136   915.3720  0.142554 -401.063352 -401.055542 -401.054598 -401.095184  29.523 -1640.318566 -1650.526255 -1660.009799 -1526.287003
6195      gdb_6196                CC1(COC(=O)O1)C       3.78472    1.662040    1.556290   5.3093   60.50 -0.2871  0.0449  0.3320   885.7893  0.129969 -420.943691 -420.936030 -420.935085 -420.975661  28.248 -1577.501150 -1586.913785 -1595.803705 -1470.293748
6196      gdb_6197                CC1(C)OCC(=N)O1       3.71002    1.681310    1.563600   2.3576   65.66 -0.2649  0.0249  0.2899   900.7322  0.141126 -401.030547 -401.022569 -401.021625 -401.062703  29.857 -1619.733133 -1629.835401 -1639.318944 -1505.904883
6197      gdb_6198                CC1(OCC(=O)O1)C       3.72740    1.681700    1.567440   3.0880   60.85 -0.2707  0.0071  0.2777   882.3160  0.128895 -420.932345 -420.924506 -420.923561 -420.964469  28.902 -1570.381433 -1579.682371 -1588.572291 -1463.270667
6198      gdb_6199                CC1(O)CCC(=O)C1       3.61919    1.524560    1.411850   2.4229   67.16 -0.2364 -0.0162  0.2203   953.7603  0.152504 -384.980238 -384.972115 -384.971171 -385.012533  31.230 -1736.767954 -1747.668413 -1757.744953 -1616.649554
6199      gdb_6200                CC1(O)CNC(=O)C1       3.81985    1.533940    1.433600   4.3756   64.37 -0.2406  0.0348  0.2754   928.8465  0.142300 -401.050074 -401.042151 -401.041207 -401.082019  30.290 -1631.986502 -1642.123282 -1651.606826 -1518.025847
6200      gdb_6201                CC1(O)COC(=N)C1       3.85442    1.561950    1.469390   3.6084   65.33 -0.2569  0.0293  0.2863   920.1210  0.142022 -401.023415 -401.015562 -401.014618 -401.055303  29.957 -1615.257739 -1625.438445 -1634.921989 -1501.261317
6201      gdb_6202                CC1(O)COC(=O)C1       3.88531    1.554880    1.465310   4.5536   60.27 -0.2661  0.0123  0.2784   903.4955  0.129806 -420.925833 -420.918130 -420.917185 -420.957659  29.022 -1566.295094 -1575.681374 -1584.571294 -1458.997331
6202      gdb_6203                CC1(COC(=N1)N)C       3.76411    1.578890    1.476550   1.4112   69.19 -0.2207  0.0607  0.2815   949.9868  0.154155 -381.158464 -381.150152 -381.149207 -381.191084  31.472 -1687.731264 -1698.512496 -1708.588408 -1567.456614
6203      gdb_6204                CC1=CC(CC1)(C)C       3.46913    1.440680    1.333750   0.3163   84.79 -0.2254  0.0342  0.2596  1089.8623  0.199577 -313.102844 -313.093851 -313.092907 -313.135706  34.601 -2086.370789 -2100.280781 -2112.729304 -1940.378310
6204      gdb_6205                CC1=CC(OC1)(C)C       3.69447    1.473180    1.385910   1.6328   78.06 -0.2253  0.0250  0.2503  1036.4694  0.175086 -349.028000 -349.019073 -349.018128 -349.061077  33.342 -1903.072272 -1915.245947 -1926.507851 -1770.329646
6205      gdb_6206                CC1=CC(C)(O)CC1       3.62386    1.461190    1.338440   1.3668   77.76 -0.2335  0.0225  0.2560  1045.3818  0.175792 -349.031028 -349.022185 -349.021241 -349.063856  33.597 -1904.972369 -1917.198755 -1928.461286 -1772.073493
6206      gdb_6207                CC1=NC(CO1)(C)C       3.69455    1.548960    1.451720   0.9970   72.75 -0.2398  0.0327  0.2725   989.0455  0.164472 -365.102735 -365.094023 -365.093079 -365.136103  31.957 -1801.364986 -1812.784395 -1823.453930 -1675.182339
6207      gdb_6208                CC1=CCC(C1)(C)C       3.57921    1.435510    1.342400   0.2497   83.92 -0.2246  0.0357  0.2603  1081.1796  0.199710 -313.102811 -313.093992 -313.093048 -313.135424  34.357 -2086.350081 -2100.369259 -2112.817783 -1940.201352
6208      gdb_6209                CC1=CCC(C)(O)C1       3.67565    1.449890    1.347950   1.1313   76.85 -0.2275  0.0330  0.2605  1036.4440  0.175945 -349.030721 -349.022107 -349.021163 -349.063264  33.297 -1904.779724 -1917.149809 -1928.412341 -1771.702008
6209      gdb_6210                CC1=NCC(O1)(C)C       3.62899    1.586110    1.477060   1.5642   72.11 -0.2373  0.0353  0.2727   977.7357  0.164357 -365.106731 -365.098084 -365.097140 -365.139852  31.959 -1803.872512 -1815.332709 -1826.002244 -1677.534870
6210      gdb_6211                CC1(C)CC(O)C=C1       3.63868    1.442490    1.376920   1.6805   76.21 -0.2456  0.0138  0.2595  1021.9471  0.176561 -349.021157 -349.012654 -349.011710 -349.053778  32.979 -1898.778228 -1911.217966 -1922.480498 -1765.749458
6211      gdb_6212                CC1(O)CC(O)C=C1       3.78797    1.462660    1.385560   2.6287   69.18 -0.2497  0.0028  0.2525   977.0166  0.152655 -384.948111 -384.939774 -384.938829 -384.980613  31.993 -1716.607973 -1727.374145 -1737.450057 -1596.619467
6212      gdb_6213                CC1CC(C)(C)C=C1       3.58120    1.435180    1.365770   0.1455   83.73 -0.2356  0.0278  0.2633  1074.2702  0.199826 -313.096694 -313.087875 -313.086931 -313.129463  34.320 -2082.511608 -2096.530787 -2108.979310 -1936.460771
6213      gdb_6214                CC1CC(C)(O)C=C1       3.70435    1.453240    1.370780   1.3589   76.61 -0.2430  0.0220  0.2650  1029.7938  0.176079 -349.024280 -349.015665 -349.014721 -349.056944  33.249 -1900.737939 -1913.107396 -1924.369928 -1767.736151
6214      gdb_6215                CC1OC(C)(C)C=C1       3.51064    1.611860    1.500100   1.2681   77.05 -0.2300  0.0186  0.2486   983.3882  0.175249 -349.026385 -349.017694 -349.016750 -349.059105  33.153 -1902.058845 -1914.380612 -1925.643143 -1769.092198
6215      gdb_6216                 CC1(C)CC(O)CO1       3.24225    1.731110    1.558220   1.5732   70.67 -0.2390  0.0694  0.3084   938.9974  0.175992 -386.154833 -386.146192 -386.145248 -386.187561  33.012 -1845.985268 -1858.337783 -1869.600315 -1712.767618
6216      gdb_6217                 CC1(C)CCC(O)C1       3.16301    1.611040    1.469380   1.4118   77.16 -0.2573  0.0748  0.3321  1004.6047  0.200348 -350.227642 -350.218829 -350.217885 -350.260305  34.456 -2028.006804 -2042.029120 -2054.477644 -1881.633427
6217      gdb_6218                 CC1(O)CCC(O)C1       3.18323    1.651980    1.494740   2.0301   69.99 -0.2549  0.0735  0.3284   953.3183  0.176641 -386.156035 -386.147406 -386.146461 -386.188908  33.347 -1846.739534 -1859.099579 -1870.361483 -1713.612872
6218      gdb_6219                 CC1CC(C)(C)CO1       3.54316    1.462600    1.393260   1.4863   77.61 -0.2380  0.0751  0.3131  1054.1624  0.199796 -350.227605 -350.218659 -350.217715 -350.260739  34.187 -2027.983586 -2041.922444 -2054.370967 -1881.905766
6219      gdb_6220                 CC1CC(C)(O)CO1       3.47754    1.624140    1.499770   1.8061   70.74 -0.2392  0.0638  0.3029   966.4654  0.175969 -386.155402 -386.146672 -386.145728 -386.188275  33.118 -1846.342321 -1858.638987 -1869.901519 -1713.215659
6220      gdb_6221                 CC1CCC(C)(C)C1       3.33017    1.390600    1.304680   0.0950   84.67 -0.2963  0.0786  0.3749  1131.5538  0.223655 -314.303423 -314.294262 -314.293318 -314.337109  35.724 -2211.893296 -2227.474972 -2241.109488 -2053.046923
6221      gdb_6222                 CC1CCC(C)(C)O1       3.30111    1.534500    1.425130   1.2811   78.10 -0.2375  0.0803  0.3178  1044.8981  0.199287 -350.235737 -350.226717 -350.225773 -350.269192  34.497 -2033.086489 -2046.978911 -2059.427435 -1887.210100
6222      gdb_6223                 CC1CCC(C)(O)C1       3.46520    1.450260    1.351970   1.3203   77.74 -0.2586  0.0696  0.3282  1066.3722  0.200140 -350.233076 -350.224245 -350.223300 -350.266195  34.549 -2031.416688 -2045.427709 -2057.875605 -1885.329455
6223      gdb_6224                 CC1COC(C)(C)C1       3.53823    1.432030    1.367020   1.4546   77.85 -0.2376  0.0800  0.3176  1071.5398  0.199478 -350.231030 -350.222005 -350.221060 -350.264403  34.395 -2030.132805 -2044.022089 -2056.469985 -1884.204959
6224      gdb_6225                 CC1COC(C)(C)O1       3.51315    1.569850    1.488270   0.8630   71.11 -0.2461  0.0872  0.3333   990.4145  0.175184 -386.164393 -386.155537 -386.154593 -386.197731  33.039 -1851.984254 -1864.201855 -1875.464386 -1719.149384
6225      gdb_6226                 CC1OCC(C)(C)O1       3.51784    1.596640    1.496210   1.0635   70.89 -0.2446  0.0811  0.3257   980.5977  0.175387 -386.161796 -386.152941 -386.151997 -386.195164  32.907 -1850.354614 -1862.572841 -1873.835373 -1717.538569
6226      gdb_6227               CC1(C(C1(C)C)O)C       2.10945    2.020760    1.567810   1.2773   78.50 -0.2364  0.0734  0.3099  1008.7927  0.196834 -350.199972 -350.189612 -350.188667 -350.234081  38.273 -2010.643630 -2023.695190 -2036.143086 -1865.177631
6227      gdb_6228               CC1(C)C(O)C1(C)O       2.13071    2.080870    1.596470   2.0718   71.50 -0.2293  0.0656  0.2950   961.2033  0.173201 -386.126735 -386.116773 -386.115829 -386.160164  37.142 -1828.353521 -1839.877096 -1851.139627 -1695.575754
6228      gdb_6229               CC1(O)C(O)C1(C)O       2.16939    2.105880    1.622580   2.3756   64.52 -0.2263  0.0633  0.2896   917.7734  0.149211 -422.046951 -422.037236 -422.036291 -422.080125  36.103 -1641.955110 -1651.855947 -1661.931859 -1522.132266
6229      gdb_6230               CC1C(C1(C)C)(C)C       2.03623    1.957810    1.543540   0.0551   85.88 -0.2463  0.0792  0.3255  1064.6978  0.220178 -314.275175 -314.264488 -314.263544 -314.309605  39.638 -2194.167422 -2208.791519 -2222.426035 -2035.787916
6230      gdb_6231               CC1C(C)(C)C1(C)O       2.05602    2.016810    1.574200   1.3824   78.82 -0.2372  0.0738  0.3110  1016.2870  0.196584 -350.203280 -350.192960 -350.192016 -350.237120  38.492 -2012.719430 -2025.796090 -2038.244613 -1867.084631
6231      gdb_6232               CC1C(C)(O)C1(C)O       2.10410    2.097850    1.611300   1.7253   71.85 -0.2334  0.0706  0.3041   964.5292  0.173108 -386.131502 -386.121536 -386.120592 -386.164933  37.203 -1831.344856 -1842.865921 -1854.128453 -1698.568344
6232      gdb_6233               CC1(C(N1C)(C)C)C       2.17637    1.970070    1.591870   1.1175   82.73 -0.2103  0.0790  0.2893  1026.3396  0.208207 -330.312286 -330.301751 -330.300807 -330.346524  38.940 -2068.850737 -2082.681036 -2095.722555 -1916.728123
6233      gdb_6234                 CC1(CCC1(C)C)C       2.38188    1.819080    1.790810   0.0443   84.38 -0.2733  0.0745  0.3478   996.2306  0.221949 -314.276806 -314.267390 -314.266446 -314.309393  37.575 -2195.190889 -2210.612551 -2224.247066 -2035.654884
6234      gdb_6235                 CC1(C)CCC1(C)O       2.42827    1.862460    1.845410   1.2984   77.53 -0.2499  0.0714  0.3213   947.6459  0.197911 -350.207968 -350.198614 -350.197670 -350.240621  36.695 -2015.661192 -2029.344026 -2041.792549 -1869.281540
6235      gdb_6236                 CC1(COC1(C)C)C       2.48584    1.870910    1.785150   1.6874   77.23 -0.2383  0.0733  0.3116   956.4945  0.197773 -350.204379 -350.194968 -350.194024 -350.237449  36.139 -2013.409062 -2027.056128 -2039.504651 -1867.291081
6236      gdb_6237                 CC1(O)COC1(C)C       2.53384    1.910370    1.840760   2.3051   70.53 -0.2402  0.0644  0.3046   908.6184  0.173860 -386.133947 -386.124652 -386.123707 -386.166940  35.185 -1832.879115 -1844.821239 -1856.083143 -1699.827755
6237      gdb_6238                 CC1(O)CCC1(C)O       2.49770    1.904410    1.879620   1.9976   70.81 -0.2427  0.0657  0.3085   902.7751  0.174182 -386.131410 -386.122276 -386.121332 -386.163863  35.583 -1831.287125 -1843.330278 -1854.592809 -1697.896909
6238      gdb_6239                CC(=N)NC(=O)C#C       4.59967    1.265930    0.998740   1.0130   70.08 -0.2616 -0.0503  0.2113  1105.8786  0.105809 -378.725503 -378.717098 -378.716154 -378.758852  29.652 -1416.729579 -1423.898242 -1431.602798 -1323.654307
6239      gdb_6240                CC(=N)OC(=O)C#C       4.83347    1.239630    1.142210   2.3210   63.57 -0.2869 -0.0538  0.2331  1040.6383  0.092325 -398.592430 -398.584016 -398.583072 -398.626149  28.853 -1345.496013 -1351.770475 -1358.882035 -1259.390483
6240      gdb_6241                CC(=N)OC(=O)C#N       4.82871    1.232360    1.152050   4.7958   58.10 -0.3083 -0.0798  0.2284  1017.4218  0.081658 -414.690227 -414.682110 -414.681166 -414.723802  27.082 -1258.260339 -1263.831991 -1270.350555 -1178.441822
6241      gdb_6242                CC(=O)CC(=O)C#C       4.62156    1.157340    1.008240   3.2792   66.64 -0.2518 -0.0718  0.1800  1127.2710  0.102714 -382.536842 -382.527932 -382.526987 -382.572086  30.259 -1459.218214 -1466.070612 -1473.774540 -1367.692261
6242      gdb_6243                CC(=O)NC(=N)C#C       4.47732    1.239370    0.976600   5.2364   68.71 -0.2458 -0.0435  0.2022  1132.3333  0.104885 -378.718797 -378.709985 -378.709041 -378.753316  30.278 -1412.521504 -1419.434771 -1427.139326 -1320.180417
6243      gdb_6244                CC(=O)NC(=O)C#C       4.58286    1.240570    0.982280   5.9450   64.01 -0.2563 -0.0577  0.1986  1113.5082  0.092516 -398.617103 -398.608448 -398.607504 -398.651246  29.292 -1360.978542 -1367.101775 -1374.213335 -1275.139076
6244      gdb_6245                C#CC(=O)NC(=N)N       4.84211    1.278310    1.012870   0.5242   66.39 -0.2369 -0.0508  0.1861  1071.3356  0.095138 -394.788266 -394.780204 -394.779259 -394.820898  29.285 -1307.509755 -1314.004474 -1321.115405 -1220.361933
6245      gdb_6246                C#CC(=O)CC(=O)N       4.62193    1.205540    0.987520   2.6147   63.60 -0.2514 -0.0783  0.1730  1097.1315  0.093225 -398.612534 -398.604232 -398.603288 -398.646425  29.156 -1358.111454 -1364.456197 -1371.567757 -1272.113855
6246      gdb_6247                C#CC(=N)NC(=O)N       4.83599    1.262150    1.000920   3.5836   65.23 -0.2567 -0.0466  0.2101  1074.2116  0.095279 -394.799402 -394.791290 -394.790346 -394.832238  29.253 -1314.497696 -1320.961038 -1328.072598 -1227.477885
6247      gdb_6248                C#CC(=O)NC(=O)N       4.81894    1.242360    0.998050   6.2655   60.24 -0.2613 -0.0500  0.2114  1075.6364  0.082363 -414.680262 -414.672036 -414.671092 -414.713641  28.743 -1252.007212 -1257.510466 -1264.029029 -1172.065703
6248      gdb_6249                CC(=N)NC(=O)C=O       3.75861    1.407930    1.030680   1.5064   63.32 -0.2648 -0.0922  0.1726  1067.3637  0.106077 -415.906034 -415.897786 -415.896842 -415.939388  28.403 -1393.338554 -1400.605108 -1408.309664 -1300.010395
6249      gdb_6250                CC(=N)OC(=O)C=O       5.15659    1.168920    1.074560   3.7649   57.39 -0.2737 -0.0945  0.1793  1071.8133  0.092167 -435.765726 -435.757287 -435.756343 -435.799944  27.968 -1317.564960 -1323.823107 -1330.934666 -1231.516533
6250      gdb_6251                CC(=O)NC(=N)C=O       4.27520    1.330090    1.035860   3.9180   62.59 -0.2671 -0.0777  0.1894  1076.6138  0.105545 -415.904301 -415.895703 -415.894758 -415.939102  28.731 -1392.251081 -1399.298007 -1407.001935 -1299.830928
6251      gdb_6252                CC(=O)NC(=O)C=O       3.71739    1.392730    1.019590   3.6107   57.59 -0.2570 -0.0989  0.1581  1067.1380  0.093009 -435.798704 -435.790302 -435.789357 -435.832631  27.898 -1338.258951 -1344.540316 -1351.651248 -1252.027920
6252      gdb_6253              C(=O)C(=O)NC(=N)N       3.91387    1.424060    1.045660   2.0844   59.74 -0.2433 -0.0945  0.1488  1032.4329  0.095463 -431.968421 -431.960526 -431.959582 -432.001051  28.041 -1283.882786 -1290.481671 -1297.593231 -1196.477685
6253      gdb_6254              C(=O)C(=N)NC(=O)N       4.29726    1.375350    1.068980   5.1033   58.89 -0.2637 -0.0701  0.1937  1022.7738  0.095481 -431.968009 -431.959960 -431.959016 -432.001168  28.217 -1283.624253 -1290.126501 -1297.238061 -1196.551104
6254      gdb_6255              C(=O)C(=O)NC(=O)N       3.99771    1.407940    1.041230   2.1899   53.73 -0.2733 -0.1022  0.1711  1016.0387  0.083270 -451.876831 -451.869017 -451.868073 -451.909586  27.006 -1238.680176 -1244.441336 -1250.959899 -1158.091077
6255      gdb_6256                 CC(C)N=C(C#N)N       4.03563    1.134150    1.010190   4.9401   74.22 -0.2598 -0.0377  0.2221  1197.1084  0.140575 -360.063097 -360.053808 -360.052864 -360.097006  33.311 -1615.959294 -1625.238897 -1634.722441 -1503.126901
6256      gdb_6257                 CC(C)N=C(C=O)N       4.52851    1.058070    0.970420   2.6295   74.20 -0.2439 -0.0598  0.1842  1246.5071  0.151716 -381.146077 -381.136664 -381.135720 -381.180209  33.792 -1679.958310 -1690.048654 -1700.125194 -1560.632453
6257      gdb_6258                 CC(C)CC(=O)C#C       4.20634    1.070920    0.952070   2.5889   75.55 -0.2634 -0.0561  0.2072  1263.3922  0.150098 -347.794481 -347.784972 -347.784027 -347.829061  33.915 -1756.879618 -1766.910977 -1776.986889 -1638.451099
6258      gdb_6259                 CC(C)CC(=O)C#N       4.21275    1.069680    0.947920   3.6157   70.11 -0.2952 -0.0851  0.2101  1241.6736  0.139462 -363.895049 -363.885828 -363.884884 -363.929465  32.138 -1671.382772 -1680.705673 -1690.189216 -1559.228716
6259      gdb_6260                 CC(C)NC(=N)C#N       4.07044    1.128770    1.000500   3.2412   72.78 -0.2486 -0.0393  0.2093  1200.0363  0.141284 -360.067912 -360.058662 -360.057718 -360.102112  32.677 -1618.980750 -1628.284826 -1637.768370 -1506.330962
6260      gdb_6261                 CC(C)NC(=O)C#C       4.03455    1.067130    1.034570   3.6435   73.75 -0.2557 -0.0227  0.2330  1221.3426  0.139554 -363.865598 -363.856155 -363.855211 -363.901323  33.336 -1652.902004 -1662.085598 -1671.569142 -1541.569357
6261      gdb_6262                 CC(C)OC(=O)C#C       4.19839    1.190050    1.051910   1.9358   69.29 -0.2763 -0.0389  0.2374  1152.0054  0.127137 -383.743541 -383.734493 -383.733548 -383.777471  31.940 -1588.581077 -1597.123984 -1606.013904 -1482.859615
6262      gdb_6263                 CC(C)OC(=O)C#N       4.18879    1.189900    1.051750   4.5539   63.98 -0.3125 -0.0660  0.2465  1129.4682  0.116566 -399.843389 -399.834633 -399.833689 -399.877235  30.127 -1502.632424 -1510.469384 -1518.766935 -1403.235626
6263      gdb_6264                 CC(O)CC(=O)C#C       4.68080    1.111210    0.937360   3.4616   68.88 -0.2599 -0.0696  0.1903  1207.6035  0.127224 -383.723559 -383.714625 -383.713680 -383.757457  32.010 -1576.042192 -1584.656635 -1593.546555 -1470.300650
6264      gdb_6265                 CC(O)CC(=O)C#N       3.33350    1.365950    1.114020   4.6189   62.92 -0.2864 -0.0859  0.2005  1068.1866  0.116193 -399.818578 -399.809625 -399.808681 -399.852931  30.777 -1487.063298 -1494.776639 -1503.074190 -1387.984647
6265      gdb_6266                 CN(C)CC(=O)C#C       3.00878    1.390500    1.179650   2.8791   71.97 -0.2236 -0.0585  0.1652  1088.5735  0.138698 -363.819828 -363.810470 -363.809525 -363.854562  32.673 -1624.180917 -1633.417850 -1642.900766 -1512.226409
6266      gdb_6267                 CN(C)CC(=O)C#N       3.01327    1.413660    1.200090   4.1990   67.02 -0.2407 -0.0864  0.1543  1057.6940  0.128079 -379.920959 -379.911866 -379.910922 -379.955482  30.971 -1539.037359 -1547.551401 -1556.441948 -1433.327820
6267      gdb_6268                 CC(C)CC(=O)C=O       3.55509    1.140840    0.973860   1.0622   69.08 -0.2506 -0.0945  0.1561  1235.6546  0.150070 -384.970315 -384.960839 -384.959895 -385.005364  32.890 -1730.541183 -1740.592622 -1750.669161 -1612.150942
6268      gdb_6269                 CC(C)NC(=N)C=O       4.61440    1.043380    0.945870   3.6937   72.06 -0.2352 -0.0672  0.1680  1261.3938  0.151900 -381.141691 -381.132291 -381.131346 -381.175997  33.283 -1677.206055 -1687.304558 -1697.380470 -1557.989385
6269      gdb_6270                 CC(C)NC(=O)C=O       3.33900    1.178700    1.075660   2.3846   67.37 -0.2494 -0.0744  0.1750  1175.3943  0.140048 -401.046992 -401.037786 -401.036842 -401.082232  31.904 -1630.052519 -1639.384205 -1648.867749 -1518.159507
6270      gdb_6271                 CC(C)OC(=O)C=O       3.51058    1.285760    1.083570   2.0644   62.89 -0.2631 -0.0824  0.1807  1121.5814  0.127115 -420.918571 -420.909512 -420.908568 -420.952960  30.952 -1561.738124 -1570.273502 -1579.164049 -1456.048666
6271      gdb_6272                 CC(O)CC(=O)C=O       3.67930    1.139560    0.962750   1.2964   61.88 -0.2532 -0.0992  0.1540  1191.0277  0.126533 -420.894574 -420.885365 -420.884421 -420.929401  31.714 -1546.679791 -1555.121042 -1564.011589 -1441.265181
6272      gdb_6273                 CN(C)CC(=O)C=O       2.81850    1.612280    1.159840   1.8162   68.51 -0.2234 -0.0885  0.1349  1052.5167  0.138944 -400.995101 -400.985756 -400.984811 -401.030024  31.717 -1597.490449 -1606.734912 -1616.217828 -1485.398517
6273      gdb_6274                  CC(C)CC(C)C#C       3.51200    1.021700    0.948500   0.7998   84.55 -0.2559  0.0559  0.3117  1359.2234  0.197310 -313.050656 -313.040360 -313.039416 -313.085833  37.811 -2053.622349 -2066.714697 -2079.163220 -1909.082553
6274      gdb_6275                  CC(C)CC(C)C#N       2.82002    1.208200    1.056970   3.8035   78.80 -0.3118  0.0362  0.3480  1255.4172  0.187158 -329.161580 -329.151650 -329.150706 -329.196504  35.676 -1974.623986 -1987.056822 -1998.912349 -1836.302805
6275      gdb_6276                  CC(C)CC(N)C#N       3.67639    1.019400    0.959880   3.0265   76.11 -0.2684  0.0279  0.2964  1306.8557  0.176317 -345.203826 -345.193999 -345.193055 -345.238784  35.224 -1852.529560 -1864.137849 -1875.400380 -1720.607088
6276      gdb_6277                  CC(C)CC(O)C#C       3.75263    1.022120    0.959910   1.2402   77.59 -0.2633  0.0326  0.2959  1313.3192  0.173607 -348.974538 -348.964435 -348.963491 -349.009739  36.586 -1869.524386 -1880.960110 -1892.222642 -1738.114589
6277      gdb_6278                  CC(C)CC(O)C#N       3.75819    1.025150    0.961940   3.5656   72.41 -0.3003  0.0117  0.3120  1285.6529  0.163365 -365.081232 -365.071514 -365.070570 -365.116239  34.494 -1787.871660 -1798.659795 -1809.329330 -1662.717500
6278      gdb_6279                  CC(C)NC(C)C#N       3.45608    1.064320    1.010810   4.5632   76.44 -0.2404  0.0321  0.2724  1278.3944  0.175498 -345.197181 -345.187326 -345.186382 -345.232469  35.256 -1848.359762 -1859.950481 -1871.213013 -1716.644368
6279      gdb_6280                  CC(C)OC(C)C#C       2.99003    1.405270    1.016790   0.9378   77.87 -0.2548  0.0411  0.2959  1204.1879  0.172925 -348.971960 -348.961901 -348.960957 -349.007271  36.377 -1867.906668 -1879.370002 -1890.632534 -1736.565897
6280      gdb_6281                  CC(C)OC(C)C#N       3.01076    1.425090    1.023240   3.5945   72.77 -0.2788  0.0218  0.3006  1175.6675  0.162485 -365.079893 -365.070091 -365.069147 -365.117626  34.426 -1787.031425 -1797.766849 -1808.436385 -1663.587855
6281      gdb_6282                  CC(CN(C)C)C#N       3.75700    1.048100    1.005030   4.1838   76.69 -0.2283  0.0383  0.2665  1269.9584  0.175768 -345.190422 -345.180685 -345.179741 -345.225190  34.490 -1844.118429 -1855.783194 -1867.045725 -1712.076730
6282      gdb_6283                  CC(O)CC(C)C#C       2.89227    1.216330    1.055450   1.2033   77.16 -0.2547  0.0592  0.3138  1234.9121  0.173760 -348.979657 -348.969612 -348.968668 -349.014385  36.641 -1872.736605 -1884.208724 -1895.471256 -1741.029996
6283      gdb_6284                  CC(O)CC(C)C#N       2.94235    1.211270    1.058920   4.8931   71.96 -0.2790  0.0380  0.3170  1211.7560  0.163615 -365.088524 -365.078903 -365.077959 -365.122994  34.448 -1792.447456 -1803.296459 -1813.965994 -1666.956323
6284      gdb_6285                  CC(O)CC(N)C#N       4.11405    1.098610    0.910150   1.5670   69.49 -0.2601  0.0164  0.2766  1247.6825  0.153664 -381.134202 -381.125121 -381.124177 -381.167927  33.010 -1672.506640 -1682.805318 -1692.881858 -1552.925388
6285      gdb_6286                  CC(O)CC(O)C#C       4.16288    1.114760    0.919490   3.8046   70.63 -0.2469  0.0480  0.2950  1248.7336  0.150639 -384.902690 -384.893255 -384.892311 -384.936773  34.717 -1688.105887 -1698.183054 -1708.259593 -1569.109472
6286      gdb_6287                  CC(O)CC(O)C#N       4.19538    1.114950    0.923520   5.6182   65.32 -0.2799  0.0255  0.3054  1218.8948  0.140667 -401.010349 -401.001421 -401.000477 -401.043956  32.342 -1607.058707 -1616.564840 -1626.048384 -1494.140972
6287      gdb_6288                  CN(C)CC(N)C#N       3.91841    1.050990    1.017280   4.7980   73.23 -0.2355  0.0251  0.2606  1239.8067  0.165030 -361.231643 -361.222108 -361.221163 -361.265985  33.911 -1721.380806 -1732.283148 -1742.952056 -1595.449163
6288      gdb_6289                  CN(C)CC(O)C#N       4.17028    1.069550    1.026830   5.6293   69.75 -0.2493  0.0193  0.2686  1206.3490  0.152676 -381.112239 -381.103066 -381.102122 -381.146296  32.598 -1658.724660 -1668.965607 -1679.042147 -1539.351741
6289      gdb_6290                  CC(C)CC(C)C=O       3.32253    0.994610    0.945130   2.8416   79.42 -0.2444 -0.0175  0.2269  1368.5875  0.197246 -350.228721 -350.218393 -350.217448 -350.264600  36.632 -2028.683886 -2041.755526 -2054.203422 -1884.328578
6290      gdb_6291                  CC(C)CC(O)C=O       4.23721    0.975020    0.934390   2.1541   72.88 -0.2721 -0.0357  0.2364  1325.4837  0.174054 -386.159311 -386.149581 -386.148637 -386.194272  34.776 -1848.795254 -1860.464411 -1871.726943 -1716.978831
6291      gdb_6292                  CC(C)CN(C)C=O       3.83473    1.078200    0.997320   3.8558   76.64 -0.2393  0.0323  0.2716  1275.4958  0.186974 -366.298745 -366.288732 -366.287788 -366.334048  35.222 -1924.020405 -1936.400530 -1948.256058 -1785.681026
6292      gdb_6293                  CC(C)OC(C)C=O       3.84450    1.060260    0.962790   2.9979   72.53 -0.2499 -0.0254  0.2245  1290.8825  0.172438 -386.152639 -386.142438 -386.141494 -386.188612  35.460 -1844.608514 -1855.982114 -1867.244646 -1713.427130
6293      gdb_6294                  CC(O)CC(C)C=O       3.53233    1.022970    0.962510   3.3542   72.08 -0.2455 -0.0173  0.2283  1307.3047  0.173509 -386.156534 -386.146449 -386.145504 -386.192257  35.434 -1847.052661 -1858.499053 -1869.760957 -1715.714400
6294      gdb_6295                  CC(O)CC(O)C=O       3.50975    1.194160    0.930570   4.0649   65.17 -0.2467 -0.0217  0.2251  1222.9751  0.150510 -422.086193 -422.076784 -422.075840 -422.120632  33.588 -1666.579818 -1676.672673 -1686.749212 -1547.550773
6295      gdb_6296                  CC(O)CN(C)C=O       4.06112    1.090890    0.946470   4.7574   70.14 -0.2351  0.0314  0.2665  1254.5575  0.163498 -402.223251 -402.213546 -402.212602 -402.258186  34.019 -1740.314008 -1751.109673 -1761.779208 -1614.858643
6296      gdb_6297                 CC(=O)CC(O)C#C       4.38522    1.103740    1.033570   3.5147   67.80 -0.2447 -0.0172  0.2275  1161.3538  0.126365 -383.719782 -383.710373 -383.709429 -383.754631  32.905 -1573.672090 -1581.988467 -1590.879015 -1468.527310
6297      gdb_6298                 CC(=O)CC(O)C#N       4.39617    1.071750    1.004450   4.2150   62.72 -0.2662 -0.0313  0.2349  1170.4176  0.115775 -399.826027 -399.816948 -399.816003 -399.860656  30.945 -1491.737613 -1499.371887 -1507.668811 -1392.832154
6298      gdb_6299                 CC(CC(C)=O)C#C       4.10930    1.090180    0.961910   2.3407   74.46 -0.2464 -0.0163  0.2301  1245.3007  0.149710 -347.800058 -347.790337 -347.789393 -347.835053  34.302 -1760.379236 -1770.277563 -1780.354102 -1642.211133
6299      gdb_6300                 CC(CC(C)=O)C#N       4.12541    1.094870    0.967540   3.8492   69.33 -0.2652 -0.0303  0.2349  1215.6047  0.139519 -363.908873 -363.899529 -363.898584 -363.943633  32.182 -1680.057456 -1689.303174 -1698.786090 -1568.119263
6300      gdb_6301                 CC(CC(N)=O)C#C       4.27877    1.094430    0.988190   3.4142   70.78 -0.2480  0.0258  0.2738  1197.1600  0.139558 -363.871568 -363.861978 -363.861034 -363.906475  33.960 -1656.648233 -1665.739583 -1675.223127 -1544.802284
6301      gdb_6302                 CC(CC(N)=O)C#N       4.28423    1.103730    0.989860   4.9077   65.63 -0.2667  0.0116  0.2783  1168.1608  0.129399 -379.980630 -379.971457 -379.970513 -380.015196  31.818 -1576.481448 -1584.945289 -1593.835837 -1470.798892
6302      gdb_6303                 CC(NC(C)=O)C#C       3.70747    1.180430    1.024120   3.1630   72.23 -0.2450  0.0258  0.2707  1187.7433  0.139031 -363.868168 -363.858398 -363.857454 -363.904409  33.706 -1654.514702 -1663.493101 -1672.976645 -1543.505850
6303      gdb_6304                 CC(NC(C)=O)C#N       3.51617    1.187670    1.063850   3.8762   67.16 -0.2652  0.0072  0.2724  1154.8832  0.128739 -379.974805 -379.965453 -379.964509 -380.010348  31.630 -1572.826208 -1581.177725 -1590.068273 -1467.756729
6304      gdb_6305                 CC(NC(N)=O)C#C       4.04562    1.176450    1.027020   3.2097   67.93 -0.2469  0.0408  0.2877  1149.3463  0.128933 -379.929519 -379.920349 -379.919405 -379.963671  33.096 -1544.408836 -1552.874559 -1561.765107 -1438.466491
6305      gdb_6306                 CC(NC(N)=O)C#N       3.93077    1.172910    1.049160   3.8462   63.00 -0.2676  0.0226  0.2902  1122.2785  0.118593 -396.036713 -396.027886 -396.026942 -396.070914  31.046 -1463.069864 -1470.861643 -1479.159195 -1363.535641
6306      gdb_6307                 CC(OC(C)=O)C#C       3.84079    1.236440    1.069790   1.5371   68.12 -0.2662  0.0108  0.2769  1133.7978  0.126575 -383.746941 -383.737582 -383.736638 -383.782012  32.248 -1590.714607 -1599.062359 -1607.952907 -1485.709134
6307      gdb_6308                 CC(OC(C)=O)C#N       3.81476    1.242380    1.081650   3.1246   63.09 -0.2918 -0.0074  0.2844  1105.7804  0.116188 -399.852355 -399.843330 -399.842386 -399.887464  30.221 -1508.258670 -1515.926830 -1524.224381 -1409.654415
6308      gdb_6309                 CC(OC(N)=O)C#C       3.97666    1.243630    1.084520   2.0976   64.17 -0.2655  0.0311  0.2966  1096.0986  0.116414 -399.811488 -399.802543 -399.801599 -399.845578  31.820 -1482.614259 -1490.332620 -1498.630171 -1383.370573
6309      gdb_6310                 CC(OC(N)=O)C#N       3.90615    1.251720    1.100930   3.5706   59.21 -0.2902  0.0114  0.3016  1067.4538  0.105966 -415.917466 -415.908806 -415.907862 -415.951699  29.856 -1400.512237 -1407.520257 -1415.224813 -1307.735659
6310      gdb_6311                 NC(=O)CC(O)C#C       4.44659    1.163930    0.952590   3.5367   64.14 -0.2407  0.0128  0.2535  1148.7621  0.116823 -399.794458 -399.785604 -399.784660 -399.828407  31.903 -1471.927781 -1479.703245 -1488.000797 -1372.595616
6311      gdb_6312                 NC(=O)CC(O)C#N       4.55161    1.078460    1.037100   5.3863   59.03 -0.2670  0.0084  0.2754  1121.2604  0.105707 -415.897898 -415.888972 -415.888028 -415.932165  30.558 -1388.233141 -1395.074244 -1402.778799 -1295.477898
6312      gdb_6313                 NC(CC(N)=O)C#N       4.31589    1.158690    0.947720   4.5702   62.97 -0.2503  0.0075  0.2578  1145.6969  0.119530 -396.022958 -396.014420 -396.013476 -396.056583  30.411 -1454.438478 -1462.411607 -1470.709159 -1354.542810
6313      gdb_6314         [NH3+]C(CC([O-])=O)C#C       4.52159    1.167360    0.959420   6.0352   64.03 -0.2524  0.0118  0.2642  1138.8056  0.118261 -399.798592 -399.790354 -399.789410 -399.831537  29.976 -1474.521903 -1482.683913 -1490.981464 -1374.559720
6314      gdb_6315                 CC(=O)CC(O)C=O       4.06525    1.158360    0.990360   2.9869   61.79 -0.2563 -0.0361  0.2203  1168.6480  0.126644 -420.906293 -420.897214 -420.896269 -420.940917  31.218 -1554.033569 -1562.556396 -1571.446316 -1448.491575
6315      gdb_6316                 CC(CC(C)=O)C=O       3.40052    1.183220    0.991040   1.6016   69.04 -0.2519 -0.0234  0.2285  1211.2662  0.149563 -384.980682 -384.970986 -384.970042 -385.016405  33.001 -1737.046568 -1746.959956 -1757.036495 -1619.079269
6316      gdb_6317                 CC(CC(N)=O)C=O       3.52972    1.191280    1.009250   2.3576   65.39 -0.2511 -0.0203  0.2308  1166.5127  0.139562 -401.052176 -401.042738 -401.041794 -401.087424  32.578 -1633.305526 -1642.491630 -1651.975173 -1521.417533
6317      gdb_6318                 CC(NC(C)=O)C=O       4.14813    1.052100    1.010160   3.3129   67.32 -0.2497 -0.0311  0.2186  1217.3619  0.138936 -401.048854 -401.039115 -401.038171 -401.086177  32.445 -1631.220941 -1640.218165 -1649.701708 -1520.635030
6318      gdb_6319                 CC(NC(N)=O)C=O       4.41771    1.051810    1.010720   3.8142   63.14 -0.2484 -0.0270  0.2214  1180.7354  0.128897 -417.110603 -417.101492 -417.100548 -417.145209  31.820 -1521.364823 -1529.866942 -1538.757490 -1415.451344
6319      gdb_6320                 CC(OC(C)=O)C=O       4.41436    1.115300    1.023070   2.4012   62.76 -0.2637 -0.0345  0.2291  1165.5360  0.126300 -420.927853 -420.918429 -420.917485 -420.963676  31.181 -1567.562663 -1575.868999 -1584.759547 -1462.773052
6320      gdb_6321                 CC(OC(N)=O)C=O       4.51629    1.119240    1.043340   3.4410   58.99 -0.2602 -0.0315  0.2288  1126.0690  0.116048 -436.992704 -436.983632 -436.982688 -437.027511  30.857 -1459.653077 -1467.291117 -1475.588669 -1360.603292
6321      gdb_6322                 CC(=O)CN(C)C=O       4.40772    1.101390    1.069710   5.2768   67.10 -0.2403 -0.0282  0.2120  1166.1797  0.139276 -401.042325 -401.032860 -401.031916 -401.077850  31.743 -1627.123934 -1636.293096 -1645.776639 -1515.409762
6322      gdb_6323                 CN(CC(=O)N)C=O       4.47132    1.121160    1.105360   6.4665   63.47 -0.2402  0.0140  0.2542  1113.1093  0.129117 -417.113353 -417.104042 -417.103098 -417.148567  31.432 -1523.090472 -1531.467090 -1540.357637 -1417.558519
6323      gdb_6324         CN(CC([O-])=O)C=[NH2+]       3.61239    1.807520    1.344430   3.5215   61.26 -0.2331  0.0130  0.2461   910.6628  0.131286 -417.088739 -417.080968 -417.080024 -417.120825  28.497 -1507.644966 -1516.987947 -1525.878495 -1400.150164
6324      gdb_6325                 NC(=O)CC(O)C=O       4.97752    1.118000    0.954470   1.8090   59.58 -0.2463 -0.0520  0.1944  1140.3749  0.117320 -436.979509 -436.971033 -436.970089 -437.013236  30.087 -1451.373096 -1459.385131 -1467.682683 -1351.645601
6325      gdb_6326                 CC(=NC)NC(=O)C       4.83492    1.118300    0.923800   1.3289   74.87 -0.2394 -0.0074  0.2320  1264.5078  0.151131 -381.168573 -381.158469 -381.157525 -381.205716  33.567 -1694.074752 -1703.731488 -1713.808028 -1576.638325
6326      gdb_6327                 CC(=NC)NC(=O)N       5.03323    1.127590    0.934710   2.0027   70.98 -0.2347  0.0076  0.2423  1223.1645  0.140997 -397.230977 -397.221359 -397.220415 -397.266593  33.099 -1584.629652 -1593.702178 -1603.185721 -1472.612393
6327      gdb_6328                 CC(=NC)OC(=O)C       4.34175    1.171620    1.104200   1.8772   68.40 -0.2568  0.0014  0.2582  1161.1032  0.138143 -401.041604 -401.031794 -401.030850 -401.077334  32.691 -1626.671500 -1635.624171 -1645.107715 -1515.085968
6328      gdb_6329                 CC(=NC)OC(=O)N       3.95325    1.360210    1.024860   4.5253   65.47 -0.2616 -0.0012  0.2605  1115.4679  0.127959 -417.109984 -417.100593 -417.099649 -417.145762  31.745 -1520.976394 -1529.302811 -1538.193359 -1415.798356
6329      gdb_6330          C[NH+]=C(N)CC([O-])=O       2.65968    1.250390    1.055720   1.1805   63.07 -0.1918  0.0477  0.2396  1158.6356  0.127368 -417.109311 -417.098825 -417.097881 -417.147208  33.887 -1520.554081 -1528.193375 -1537.083923 -1416.705734
6330      gdb_6331                 CC(=O)NC(=NC)N       5.28624    1.131290    0.944500   0.8311   70.67 -0.2199 -0.0011  0.2188  1225.3978  0.141159 -397.234171 -397.224793 -397.223849 -397.268999  32.686 -1586.633916 -1595.857043 -1605.340587 -1474.122180
6331      gdb_6332                  CC(C)OC(=NC)C       3.46859    1.215810    1.036700   0.8157   78.20 -0.2382  0.0340  0.2722  1258.6043  0.185012 -366.283776 -366.273182 -366.272238 -366.320128  36.598 -1914.627223 -1926.642765 -1938.498293 -1776.946101
6332      gdb_6333                 CC(=N)NC(=O)CO       5.39029    1.077570    0.908230   4.2004   64.00 -0.2606 -0.0245  0.2361  1229.2214  0.129471 -417.097678 -417.088805 -417.087861 -417.131741  30.948 -1513.254269 -1521.905735 -1530.796283 -1407.000052
6333      gdb_6334                 CC(=O)CC(=O)CO       3.61013    1.238370    1.070640   2.2408   62.92 -0.2505 -0.0420  0.2085  1121.2392  0.126439 -420.903644 -420.894250 -420.893306 -420.938959  31.753 -1552.371297 -1560.696459 -1569.587007 -1447.262912
6334      gdb_6335                 CC(=O)NC(=N)CO       4.28611    1.222380    0.965910   2.1453   64.73 -0.2561 -0.0114  0.2448  1165.0347  0.129613 -417.098170 -417.089154 -417.088210 -417.132721  31.203 -1513.563003 -1522.124736 -1531.015283 -1407.615011
6335      gdb_6336                 CC(=O)NC(=O)CN       5.31925    1.054350    0.893720   4.7582   63.49 -0.2395 -0.0220  0.2175  1259.9578  0.128807 -417.111036 -417.101443 -417.100499 -417.147217  31.730 -1521.636534 -1529.836194 -1538.726742 -1416.711382
6336      gdb_6337                 CC(=O)NC(=O)CO       5.36555    1.059070    0.894400   7.0659   60.37 -0.2439 -0.0194  0.2245  1234.1749  0.115626 -436.980345 -436.970881 -436.969936 -437.016319  31.087 -1451.897694 -1459.289750 -1467.586674 -1353.580211
6337      gdb_6338                 CCC(=N)NC(=O)C       5.18038    1.062640    0.896410   4.9072   70.93 -0.2435 -0.0097  0.2338  1299.6406  0.152498 -381.175161 -381.165605 -381.164661 -381.210983  32.764 -1698.208781 -1708.209392 -1718.285932 -1579.943415
6338      gdb_6339                 CCC(=N)NC(=O)N       5.39566    1.071210    0.904500   5.4887   67.30 -0.2450  0.0108  0.2559  1259.4282  0.142265 -397.237683 -397.228588 -397.227643 -397.271882  32.377 -1588.837728 -1598.238440 -1607.721356 -1475.931288
6339      gdb_6340                 CCC(=O)CC(=O)C       2.87021    1.529290    1.165200   1.7155   69.43 -0.2474 -0.0379  0.2095  1082.1617  0.150657 -384.987045 -384.977594 -384.976650 -385.022005  32.775 -1741.039408 -1751.106535 -1761.183075 -1622.593319
6340      gdb_6341                 CCC(=O)CC(=O)N       3.34406    1.296870    1.062870   2.5207   65.84 -0.2449 -0.0324  0.2125  1135.9921  0.140835 -401.061805 -401.052792 -401.051848 -401.096741  31.761 -1639.347810 -1648.800605 -1658.284149 -1527.264035
6341      gdb_6342                 CCC(=O)NC(=N)C       5.03435    1.097230    0.916040   0.8694   72.53 -0.2517 -0.0073  0.2443  1271.2964  0.152717 -381.177126 -381.167702 -381.166757 -381.212432  32.643 -1699.441837 -1709.525279 -1719.601191 -1580.852676
6342      gdb_6343                 CCC(=O)NC(=O)C       5.27590    1.057470    0.895540   5.7040   67.20 -0.2415 -0.0178  0.2237  1290.6015  0.139530 -401.068565 -401.058976 -401.058032 -401.104357  32.227 -1643.589771 -1652.681121 -1662.164664 -1532.043143
6343      gdb_6344                 CCC(=O)NC(=N)N       5.34288    1.106600    0.929980   0.7294   68.76 -0.2291 -0.0011  0.2281  1234.4373  0.142265 -397.240259 -397.231256 -397.230312 -397.274946  32.114 -1590.454191 -1599.912634 -1609.396178 -1477.853976
6344      gdb_6345                 CCC(=O)NC(=O)N       5.48931    1.063880    0.909730   5.9312   63.48 -0.2460 -0.0026  0.2434  1247.9497  0.129476 -417.131539 -417.122428 -417.121483 -417.166331  31.609 -1534.502351 -1543.004470 -1551.894390 -1428.705589
6345      gdb_6346         CNC(=[NH2+])CC([O-])=O       2.65766    1.145730    1.066180   0.5258   63.77 -0.1941  0.0431  0.2372  1193.5163  0.127517 -417.110282 -417.099873 -417.098928 -417.148508  33.722 -1521.163392 -1528.851005 -1537.740925 -1417.521496
6346      gdb_6347                 CC(=O)CC(=O)NC       3.82492    1.252590    0.994580   2.3568   67.22 -0.2424 -0.0308  0.2116  1181.8644  0.139912 -401.059323 -401.049858 -401.048914 -401.094895  31.946 -1637.790332 -1646.959494 -1656.443037 -1526.105653
6347      gdb_6348                 CNC(=O)CC(=O)N       3.75416    1.303460    1.028770   3.0943   63.35 -0.2405  0.0118  0.2523  1123.6545  0.129968 -417.132543 -417.123317 -417.122373 -417.167535  31.434 -1535.132370 -1543.562326 -1552.452873 -1429.461109
6348      gdb_6349                 CC(=N)NC(=O)NC       4.11945    1.287250    0.992980   3.7121   68.85 -0.2378  0.0059  0.2437  1170.2223  0.142152 -397.242301 -397.233048 -397.232103 -397.277064  31.761 -1591.735564 -1601.037130 -1610.520046 -1479.183040
6349      gdb_6350                 CC(=O)NC(=O)NC       4.18644    1.293580    1.000630   2.0059   64.26 -0.2498 -0.0091  0.2407  1148.0431  0.129689 -417.144421 -417.135188 -417.134244 -417.179763  30.857 -1542.585922 -1551.011485 -1559.902033 -1437.134289
6350      gdb_6351                 CNC(=O)NC(=O)N       5.59908    1.094650    0.955940   5.9575   60.59 -0.2518  0.0193  0.2711  1189.3732  0.118523 -433.188757 -433.179582 -433.178638 -433.223683  31.224 -1421.802990 -1429.375768 -1437.673320 -1322.467687
6351      gdb_6352                 CC(=O)NC(=N)OC       5.36731    1.135630    0.948440   4.0249   64.07 -0.2543 -0.0054  0.2489  1203.4022  0.129249 -417.107888 -417.098738 -417.097794 -417.143069  30.880 -1519.661136 -1528.138782 -1537.029330 -1414.108474
6352      gdb_6353                 COC(=N)NC(=O)N       4.33422    1.311570    1.058230   3.5536   61.01 -0.2482  0.0186  0.2668  1088.1621  0.118785 -433.159592 -433.150847 -433.149903 -433.193640  30.542 -1403.501690 -1411.344297 -1419.641849 -1303.615435
6353      gdb_6354                 CC(=O)CC(=O)OC       4.30709    1.173840    1.024920   2.2976   62.99 -0.2510 -0.0233  0.2277  1158.9058  0.127402 -420.931432 -420.922178 -420.921234 -420.966972  30.856 -1569.808517 -1578.221531 -1587.112078 -1464.841322
6354      gdb_6355                 COC(=O)CC(=O)N       5.06157    1.130030    0.972750   3.3303   59.28 -0.2481 -0.0049  0.2432  1159.1958  0.117694 -437.007339 -436.998618 -436.997674 -437.041777  29.925 -1468.836672 -1476.694967 -1484.992518 -1369.555335
6355      gdb_6356                 CC(=N)NC(=O)OC       5.28675    1.133300    0.944280   4.3032   64.98 -0.2481  0.0068  0.2549  1214.5913  0.129205 -417.104436 -417.095192 -417.094248 -417.139459  30.992 -1517.494975 -1525.913635 -1534.804183 -1411.843167
6356      gdb_6357                 CC(=O)NC(=O)OC       5.46819    1.129880    0.947520   4.8697   60.41 -0.2552 -0.0090  0.2463  1194.1913  0.116696 -437.007658 -436.998487 -436.997543 -437.042699  30.122 -1469.036847 -1476.612763 -1484.910315 -1370.133899
6357      gdb_6358                 COC(=O)NC(=N)N       5.59051    1.178010    0.980870   1.6403   61.88 -0.2303  0.0180  0.2483  1143.3589  0.119272 -433.176489 -433.167902 -433.166957 -433.209991  30.168 -1414.104709 -1422.046463 -1430.343387 -1313.875834
6358      gdb_6359                 COC(=O)NC(=O)N       5.70446    1.138270    0.961070   5.1276   56.63 -0.2606  0.0127  0.2734  1152.9300  0.106529 -453.070527 -453.061776 -453.060832 -453.104809  29.574 -1359.883539 -1366.833829 -1374.538384 -1266.881685
6359      gdb_6360               C(C(=O)NC(=N)N)O       5.53254    1.115570    0.935170   1.8332   61.72 -0.2414 -0.0150  0.2264  1169.1496  0.118996 -433.162232 -433.153730 -433.152786 -433.195720  30.485 -1405.158313 -1413.153406 -1421.450957 -1304.920653
6360      gdb_6361               C(C(=O)CO)C(=O)N       4.78884    1.078300    0.935860   2.6933   59.47 -0.2478 -0.0311  0.2167  1185.2294  0.116778 -436.978299 -436.969495 -436.968551 -437.012638  30.700 -1450.613810 -1458.420022 -1466.717574 -1351.270350
6361      gdb_6362               C(C(=N)NC(=O)N)O       4.34398    1.245100    0.979820   3.4293   60.98 -0.2512  0.0081  0.2593  1120.8174  0.119400 -433.160948 -433.152368 -433.151424 -433.194424  30.803 -1404.352592 -1412.298738 -1420.596290 -1304.107402
6362      gdb_6363               C(C(=O)NC(=O)N)O       5.69697    1.074110    0.916950   5.9599   56.52 -0.2653 -0.0172  0.2481  1179.6070  0.106300 -453.054346 -453.045792 -453.044848 -453.088295  29.797 -1349.729816 -1356.803725 -1364.508280 -1256.519002
6363      gdb_6364               C(C(=O)NC(=O)N)N       5.53901    1.060880    0.907360   5.2263   59.79 -0.2415 -0.0063  0.2352  1217.5818  0.118819 -433.174037 -433.164964 -433.164019 -433.208966  31.093 -1412.566057 -1420.202842 -1428.499766 -1313.232637
6364      gdb_6365                  CC(C)CC(=O)CO       4.67560    0.947940    0.892960   2.8583   71.86 -0.2647 -0.0243  0.2404  1367.0193  0.174023 -386.167905 -386.158059 -386.157115 -386.203400  34.934 -1854.188066 -1865.784432 -1877.046964 -1722.706733
6365      gdb_6366                  CC(C)NC(=O)CO       4.62367    0.946040    0.933730   4.3663   69.60 -0.2531  0.0242  0.2773  1336.8833  0.163548 -402.239413 -402.229622 -402.228677 -402.276137  34.276 -1750.455808 -1761.197507 -1771.866415 -1626.123058
6366      gdb_6367                  CC(C)OC(=O)CN       4.62085    1.040510    0.950370   1.8938   68.67 -0.2440  0.0181  0.2620  1294.1869  0.163431 -402.239783 -402.229779 -402.228835 -402.275999  34.398 -1750.687987 -1761.296026 -1771.965562 -1626.036461
6367      gdb_6368                  CC(C)OC(=O)CO       4.71940    1.049430    0.958050   3.1553   65.38 -0.2675  0.0072  0.2746  1259.0924  0.150967 -422.119421 -422.109898 -422.108954 -422.154209  33.229 -1687.430687 -1697.452006 -1707.528545 -1568.620643
6368      gdb_6369                  CC(O)CC(=O)CO       4.21825    1.064330    0.966150   4.2729   65.24 -0.2620 -0.0238  0.2381  1242.6249  0.150667 -422.092774 -422.083238 -422.082294 -422.127786  33.677 -1670.709455 -1680.722616 -1690.799155 -1552.039973
6369      gdb_6370                  CCC(=O)CC(C)C       4.59444    0.942520    0.874960   2.3377   78.93 -0.2409 -0.0068  0.2341  1443.5308  0.197058 -350.244453 -350.234024 -350.233080 -350.280625  36.819 -2038.555858 -2051.564119 -2064.012643 -1894.384410
6370      gdb_6371                  CCC(=O)CC(C)O       5.06976    0.984060    0.859590   3.4080   72.26 -0.2509 -0.0221  0.2288  1384.8064  0.174253 -386.174569 -386.164781 -386.163837 -386.209769  34.828 -1858.369786 -1870.002548 -1881.265079 -1726.703338
6371      gdb_6372                  CCC(=O)NC(C)C       4.36301    0.956090    0.933890   3.3235   76.93 -0.2395  0.0384  0.2779  1394.9958  0.186699 -366.315288 -366.304958 -366.304014 -366.352289  36.156 -1934.401287 -1946.582491 -1958.438019 -1797.127418
6372      gdb_6373                  CCC(=O)OC(C)C       4.59083    1.043780    0.953330   1.7317   72.44 -0.2641  0.0218  0.2858  1323.8277  0.174071 -386.197733 -386.187694 -386.186750 -386.233754  34.905 -1872.905405 -1884.380662 -1895.643193 -1741.754141
6373      gdb_6374                  CN(C)CC(=O)CO       3.75899    1.093870    1.028290   3.5179   69.06 -0.2315 -0.0273  0.2043  1229.2854  0.162793 -402.194320 -402.184784 -402.183840 -402.228970  33.707 -1722.159545 -1733.061259 -1743.730794 -1596.525341
6374      gdb_6375                  CC(C)CC(=O)NC       4.47930    0.973810    0.950020   3.2493   76.58 -0.2420  0.0368  0.2788  1361.6878  0.186852 -366.310724 -366.300368 -366.299424 -366.347213  36.034 -1931.537335 -1943.702225 -1955.557752 -1793.942182
6375      gdb_6376                  CNC(=O)CC(C)O       3.68214    1.198650    0.947910   3.5687   69.52 -0.2341  0.0385  0.2726  1248.3775  0.164011 -402.238837 -402.229084 -402.228139 -402.273932  34.229 -1750.094363 -1760.859907 -1771.528816 -1624.739400
6376      gdb_6377                  CC(C)NC(=O)NC       4.69237    1.021270    0.944080   3.4016   73.61 -0.2369  0.0651  0.3020  1329.0091  0.175727 -382.370706 -382.360463 -382.359519 -382.406349  35.728 -1820.572409 -1831.919027 -1843.181558 -1688.823757
6377      gdb_6378                  CC(C)OC(=O)NC       4.68371    1.078340    0.981290   2.2656   69.89 -0.2479  0.0685  0.3164  1273.3787  0.163365 -402.256823 -402.246801 -402.245857 -402.292469  34.348 -1761.380740 -1771.977484 -1782.647020 -1636.371535
6378      gdb_6379                  CC(C)CC(=O)OC       4.71830    1.003020    0.928370   1.4909   72.18 -0.2680  0.0177  0.2857  1339.5855  0.174454 -386.188414 -386.178409 -386.177464 -386.224250  34.645 -1867.057648 -1878.554241 -1889.816145 -1735.790295
6379      gdb_6380                  COC(=O)CC(C)O       5.22910    1.048360    0.907820   2.9911   65.58 -0.2561  0.0033  0.2595  1283.6433  0.151731 -422.118347 -422.109008 -422.108064 -422.153026  32.638 -1686.756742 -1696.893523 -1706.970062 -1567.878300
6380      gdb_6381                  CN(C)CC(=O)OC       5.05807    1.049380    0.936570   1.8579   69.66 -0.2144  0.0165  0.2309  1293.1905  0.163037 -402.213721 -402.203984 -402.203040 -402.248815  33.418 -1734.333847 -1745.109432 -1755.778967 -1608.978257
6381      gdb_6382                  CC(C)NC(=O)OC       4.69946    1.037980    0.966260   2.2023   69.53 -0.2473  0.0636  0.3108  1293.4980  0.163554 -402.252396 -402.242431 -402.241487 -402.288103  34.248 -1758.602758 -1769.235270 -1779.904806 -1633.631830
6382      gdb_6383                  CC(C)N=C(C)OC       2.99264    1.220520    1.081500   0.7213   78.55 -0.2424  0.0349  0.2773  1245.2077  0.185607 -366.280378 -366.269933 -366.268989 -366.316617  36.361 -1912.494947 -1924.603988 -1936.459516 -1774.742917
6383      gdb_6384                  CC(=O)CC(O)CO       4.31476    1.024830    0.926900   3.6397   65.16 -0.2461 -0.0165  0.2295  1262.8562  0.150971 -422.090005 -422.080488 -422.079543 -422.125260  33.538 -1668.971882 -1678.996966 -1689.072878 -1550.454885
6384      gdb_6385          CC(C[NH3+])CC([O-])=O       2.67130    1.517790    1.029580   6.7570   68.16 -0.2365  0.0370  0.2736  1146.1332  0.165854 -402.241357 -402.232461 -402.231517 -402.275118  32.411 -1751.675686 -1762.979005 -1773.648541 -1625.483626
6385      gdb_6386                  CC(CO)CC(C)=O       4.48834    0.949530    0.888290   3.7423   71.95 -0.2438 -0.0092  0.2345  1359.9085  0.173480 -386.163763 -386.153518 -386.152574 -386.199537  35.628 -1851.588924 -1862.934914 -1874.197446 -1720.282666
6386      gdb_6387                  CC(CO)CC(N)=O       4.56844    0.953560    0.922610   4.4202   68.33 -0.2448  0.0337  0.2785  1303.8390  0.163224 -402.235132 -402.224892 -402.223948 -402.271306  35.308 -1747.769442 -1758.229390 -1768.898925 -1623.091562
6387      gdb_6388                  CC(CO)NC(C)=O       3.42843    1.189250    1.027860   3.8986   69.51 -0.2354  0.0418  0.2773  1209.7717  0.163321 -402.237581 -402.227460 -402.226516 -402.274425  34.722 -1749.306212 -1759.840833 -1770.510368 -1625.048762
6388      gdb_6389                  CC(CO)NC(N)=O       3.62040    1.210490    1.036600   4.0703   65.33 -0.2381  0.0620  0.3001  1164.3372  0.153257 -418.298942 -418.289445 -418.288501 -418.333323  34.124 -1639.206620 -1649.243627 -1659.320166 -1519.780990
6389      gdb_6390                  CC(CO)OC(C)=O       3.50997    1.262610    1.068100   1.3670   64.94 -0.2716  0.0118  0.2834  1150.8906  0.151021 -422.118575 -422.108941 -422.107997 -422.153776  33.267 -1686.899814 -1696.851479 -1706.928019 -1568.348931
6390      gdb_6391                  CC(CO)OC(N)=O       3.64195    1.265950    1.077260   2.2677   61.14 -0.2693  0.0520  0.3213  1116.1010  0.140795 -438.182779 -438.173512 -438.172567 -438.217165  32.888 -1578.584231 -1587.877012 -1597.359928 -1465.899302
6391      gdb_6392                  CCC(C)CC(C)=O       4.34478    0.944260    0.882920   2.4778   78.98 -0.2418 -0.0081  0.2337  1426.0467  0.196976 -350.242240 -350.231781 -350.230837 -350.278260  36.875 -2037.167180 -2050.156617 -2062.605140 -1892.900351
6392      gdb_6393                  CCC(C)CC(N)=O       4.44271    0.950260    0.911980   3.3467   75.39 -0.2434  0.0348  0.2782  1370.9314  0.186768 -366.313687 -366.303301 -366.302357 -366.349869  36.548 -1933.396645 -1945.542709 -1957.398236 -1795.608846
6393      gdb_6394                  CCC(C)NC(C)=O       2.68927    1.299490    1.078380   3.3989   76.36 -0.2392  0.0388  0.2781  1236.0881  0.186354 -366.314766 -366.304260 -366.303316 -366.352332  36.296 -1934.073727 -1946.144490 -1958.000017 -1797.154401
6394      gdb_6395                  CCC(C)NC(N)=O       2.94571    1.251320    1.050500   3.3611   72.36 -0.2415  0.0589  0.3004  1221.4535  0.176367 -382.376231 -382.366370 -382.365426 -382.411403  35.583 -1824.039396 -1835.625722 -1846.888254 -1691.995187
6395      gdb_6396                  CCC(C)OC(C)=O       2.87305    1.351690    1.086000   1.8819   72.10 -0.2647  0.0198  0.2844  1195.7404  0.173982 -386.197093 -386.186999 -386.186055 -386.232932  34.930 -1872.503799 -1883.944543 -1895.207074 -1741.238329
6396      gdb_6397                  CCC(C)OC(N)=O       2.96175    1.357210    1.099180   2.3269   68.34 -0.2646  0.0595  0.3241  1159.3083  0.163838 -402.261393 -402.251732 -402.250788 -402.296106  34.492 -1764.248456 -1775.071731 -1785.741267 -1638.653785
6397      gdb_6398          CCC([NH3+])CC([O-])=O       4.60171    1.023530    0.887510   6.5322   68.37 -0.2451  0.0320  0.2771  1304.6632  0.165579 -402.245231 -402.236307 -402.235363 -402.278977  32.601 -1754.106656 -1765.392405 -1776.061941 -1627.905183
6398      gdb_6399                  CCC(O)CC(C)=O       4.21394    1.017930    0.928860   3.5297   72.33 -0.2377 -0.0080  0.2297  1325.0861  0.173773 -386.167896 -386.157820 -386.156876 -386.203558  35.483 -1854.182418 -1865.634458 -1876.896989 -1722.805879
6399      gdb_6400                  CCC(O)CC(N)=O       4.58102    1.018770    0.884370   3.6513   68.50 -0.2351  0.0364  0.2715  1313.6770  0.164220 -402.243161 -402.233627 -402.232683 -402.277857  34.466 -1752.807712 -1763.710681 -1774.380216 -1627.202373
6400      gdb_6401           CC[NH+](C)CC([O-])=O       4.33627    1.040470    1.035700   5.1864   68.72 -0.2437  0.0204  0.2642  1227.5663  0.164413 -402.226880 -402.217699 -402.216755 -402.261246  32.629 -1742.591238 -1753.715718 -1764.385253 -1616.778821
6401      gdb_6402          C[NH2+]C(C)CC([O-])=O       3.27930    1.310020    0.990720   6.3591   68.55 -0.2451  0.0320  0.2771  1187.6453  0.165037 -402.237918 -402.228883 -402.227939 -402.271819  32.528 -1749.517682 -1760.733778 -1771.403314 -1623.413474
6402      gdb_6403                  COC(C)CC(C)=O       3.13137    1.261870    1.054710   1.9133   72.18 -0.2418 -0.0069  0.2349  1219.6651  0.172936 -386.159167 -386.148868 -386.147924 -386.195643  35.313 -1848.704892 -1860.016997 -1871.279529 -1717.839145
6403      gdb_6404                  COC(C)CC(N)=O       3.27968    1.308960    1.003820   4.1481   68.75 -0.2340  0.0396  0.2736  1184.5049  0.163717 -402.232535 -402.222842 -402.221898 -402.267699  34.313 -1746.139801 -1756.942996 -1767.612532 -1620.828137
6404      gdb_6405                  NC(=O)CC(O)CO       3.30052    1.223710    0.938800   3.9023   61.06 -0.2363  0.0330  0.2693  1190.8864  0.141041 -438.162444 -438.153239 -438.152295 -438.196831  33.095 -1565.823835 -1575.155522 -1584.639065 -1453.139534
6405      gdb_6406          [NH3+]C(CO)CC([O-])=O       4.80207    1.023130    0.890280   5.3843   61.18 -0.2494  0.0281  0.2775  1241.6908  0.142251 -438.167538 -438.158893 -438.157949 -438.201006  31.234 -1569.020366 -1578.703457 -1588.187001 -1455.759384
6406      gdb_6407          NCC([NH3+])CC([O-])=O       4.75029    1.027980    0.895810   6.8874   64.82 -0.2446  0.0331  0.2777  1264.2763  0.155072 -418.289301 -418.280563 -418.279619 -418.322791  31.890 -1633.156806 -1643.670092 -1653.746631 -1513.172065
6407      gdb_6408          [NH3+]CC(O)CC([O-])=O       5.09226    1.038770    0.904530   7.0042   61.31 -0.2510  0.0280  0.2790  1236.1378  0.142414 -438.170241 -438.161641 -438.160696 -438.203795  31.187 -1570.716523 -1580.427852 -1589.910768 -1457.509507
6408      gdb_6409                   CC(C)CC(C)CO       3.84940    0.891040    0.869090   1.2607   81.88 -0.2625  0.0775  0.3400  1483.2479  0.221014 -351.415106 -351.404271 -351.403327 -351.450975  39.160 -2145.299531 -2159.830130 -2173.464645 -1987.566987
6409      gdb_6410                   CC(C)CC(O)CO       4.17422    0.897030    0.878320   2.3526   74.72 -0.2554  0.0605  0.3159  1434.0297  0.198244 -387.345208 -387.335001 -387.334057 -387.380554  37.205 -1965.104674 -1978.251615 -1990.700139 -1820.158880
6410      gdb_6411                   CC(C)OC(C)CO       2.93233    1.293720    1.044750   2.2924   75.16 -0.2467  0.0695  0.3162  1238.6475  0.197446 -387.343309 -387.333031 -387.332087 -387.378637  37.211 -1963.913035 -1977.015423 -1989.463946 -1818.955946
6411      gdb_6412                   CC(O)CC(C)CO       3.28011    0.993070    0.918170   2.0022   74.69 -0.2592  0.0684  0.3276  1384.1454  0.197686 -387.342606 -387.332121 -387.331177 -387.378350  37.856 -1963.471896 -1976.444390 -1988.892913 -1818.775851
6412      gdb_6413                   CC(O)CC(O)CO       4.72223    0.976020    0.849120   4.4538   68.10 -0.2470  0.0526  0.2997  1360.1054  0.175157 -423.276529 -423.266819 -423.265875 -423.310991  35.622 -1785.674751 -1797.355831 -1808.618362 -1653.289177
6413      gdb_6414                   CCC(C)CC(C)C       3.71946    0.885560    0.865830   0.0392   89.05 -0.2943  0.0792  0.3736  1551.2540  0.244501 -315.492776 -315.481721 -315.480777 -315.528973  40.391 -2330.371388 -2346.541668 -2361.362175 -2159.729728
6414      gdb_6415                   CCC(C)CC(C)O       3.83950    0.893680    0.881200   1.3703   82.05 -0.2612  0.0719  0.3331  1494.3755  0.221025 -351.419950 -351.409159 -351.408214 -351.456019  39.171 -2148.339185 -2162.897394 -2176.531282 -1990.732142
6415      gdb_6416                   CCC(C)OC(C)C       2.60461    1.295020    1.034400   0.9905   82.38 -0.2428  0.0807  0.3235  1306.1697  0.220166 -351.420189 -351.409388 -351.408443 -351.456014  39.115 -2148.489160 -2163.041093 -2176.674981 -1990.729004
6416      gdb_6417                   CCC(O)CC(C)C       4.03347    0.896540    0.876580   1.3154   82.13 -0.2613  0.0703  0.3316  1498.9312  0.220968 -351.421805 -351.411033 -351.410089 -351.457697  39.155 -2149.503214 -2164.073346 -2177.707861 -1991.785102
6417      gdb_6418                   CCC(O)CC(C)O       4.17722    0.897990    0.895010   2.7638   75.15 -0.2575  0.0657  0.3232  1443.9935  0.197461 -387.348250 -387.337799 -387.336855 -387.383541  37.941 -1967.013557 -1980.007386 -1992.455909 -1822.033250
6418      gdb_6419                   COC(C)CC(C)C       3.01121    1.089590    0.981880   1.0119   82.46 -0.2480  0.0798  0.3279  1378.8761  0.220478 -351.411540 -351.400683 -351.399739 -351.447931  38.804 -2143.061834 -2157.578627 -2171.213143 -1985.656849
6419      gdb_6420                   COC(C)CC(C)O       3.25821    1.222740    0.950470   2.9969   75.59 -0.2442  0.0736  0.3179  1299.6129  0.197725 -387.342146 -387.331912 -387.330968 -387.377341  36.946 -1963.183242 -1976.313240 -1988.761764 -1818.142694
6420      gdb_6421               CC1(CC(=N)O1)C#C       3.83134    1.559520    1.349120   2.6979   69.28 -0.2657  0.0137  0.2795   941.3807  0.116770 -362.632436 -362.624564 -362.623620 -362.664491  29.576 -1506.933371 -1515.325676 -1523.623227 -1406.668728
6421      gdb_6422               CC1(CC(=N)O1)C#N       3.85240    1.570560    1.360150   3.2460   64.05 -0.2875 -0.0067  0.2809   916.4584  0.106360 -378.736254 -378.728722 -378.727778 -378.768124  27.584 -1423.475929 -1431.192407 -1438.896962 -1329.472570
6422      gdb_6423               CC1(CC(=O)C1)C#C       4.06665    1.399930    1.267090   2.3280   71.30 -0.2449 -0.0252  0.2198   989.8183  0.127444 -346.582379 -346.574203 -346.573259 -346.614943  30.842 -1624.126324 -1633.217047 -1642.107594 -1517.803709
6423      gdb_6424               CC1(CC(=O)C1)C#N       4.06750    1.410910    1.276980   2.4594   66.07 -0.2642 -0.0415  0.2227   963.7430  0.117196 -362.689651 -362.681824 -362.680880 -362.722054  28.730 -1542.836298 -1551.256841 -1559.554393 -1442.790028
6424      gdb_6425               CC1(CC(=O)N1)C#C       3.73515    1.530490    1.311920   3.5383   68.12 -0.2515  0.0220  0.2735   951.9095  0.116810 -362.653786 -362.645743 -362.644798 -362.686082  30.115 -1520.330688 -1528.615689 -1536.912613 -1420.217274
6425      gdb_6426               CC1(CC(=O)O1)C#C       3.85318    1.566800    1.351310   4.0871   64.00 -0.2741  0.0056  0.2797   920.3766  0.104760 -382.536798 -382.529105 -382.528161 -382.568709  28.544 -1459.190603 -1466.806680 -1474.511236 -1365.573163
6426      gdb_6427               CC1(CC(=O)O1)C#N       3.88565    1.575160    1.361740   4.0862   58.92 -0.2983 -0.0151  0.2832   895.9679  0.094339 -398.639678 -398.632322 -398.631378 -398.671404  26.560 -1375.144558 -1382.082925 -1389.194484 -1287.788403
6427      gdb_6428               C#CC1(CC(=O)C1)O       3.65538    1.521910    1.308000   2.9844   63.98 -0.2460 -0.0274  0.2185   935.5750  0.103479 -382.505928 -382.497952 -382.497008 -382.538673  29.729 -1439.819401 -1447.257892 -1454.962448 -1346.725303
6428      gdb_6429               C1C(=O)CC1(C#N)O       4.27780    1.410070    1.289000   1.7849   59.29 -0.2667 -0.0445  0.2222   925.9120  0.093144 -398.610720 -398.603111 -398.602167 -398.643227  27.655 -1356.973152 -1363.752760 -1370.864319 -1270.107081
6429      gdb_6430               CC1(CC(=N)O1)C=O       4.53457    1.404190    1.295570   0.9009   63.68 -0.2637 -0.0472  0.2165   956.3744  0.116637 -399.812098 -399.804164 -399.803219 -399.844728  28.536 -1482.997040 -1491.349812 -1499.646736 -1382.837191
6430      gdb_6431               CC1(CC(=O)C1)C=O       4.77025    1.284910    1.222170   0.2123   66.67 -0.2581 -0.0323  0.2258  1001.0455  0.127474 -383.762417 -383.754283 -383.753339 -383.795227  29.567 -1600.425936 -1609.542387 -1618.432935 -1494.001665
6431      gdb_6432               CC1(CC(=O)N1)C=O       4.60631    1.349250    1.250250   1.5338   63.14 -0.2584 -0.0414  0.2170   971.5240  0.116833 -399.834367 -399.826323 -399.825378 -399.867141  28.953 -1496.971038 -1505.254784 -1513.551708 -1396.901550
6432      gdb_6433               CC1(CC(=O)O1)C=O       3.56410    1.622100    1.376270   3.4829   58.15 -0.2740 -0.0522  0.2217   903.3728  0.104589 -419.715147 -419.707385 -419.706441 -419.747773  27.495 -1434.430353 -1442.002504 -1449.707060 -1341.005558
6433      gdb_6434               C1C(=O)CC1(C=O)O       4.55725    1.358470    1.264250   0.6571   59.34 -0.2552 -0.0496  0.2056   947.2085  0.103978 -419.690936 -419.683287 -419.682342 -419.723413  28.051 -1419.237733 -1426.880792 -1434.584720 -1325.719439
6434      gdb_6435                CC1(CC(O)C1)C#C       4.28360    1.383760    1.268960   1.4598   74.13 -0.2506  0.0529  0.3036  1011.1844  0.151747 -347.759915 -347.751373 -347.750429 -347.792307  32.835 -1735.189142 -1745.827302 -1755.903841 -1615.387634
6435      gdb_6436                CC1(CC(O)C1)C#N       4.27167    1.396870    1.279130   4.1955   68.72 -0.2764  0.0335  0.3099   983.5979  0.141618 -363.868959 -363.860787 -363.859843 -363.901183  30.661 -1655.011062 -1664.992220 -1674.475764 -1541.481506
6436      gdb_6437                CC1CC(C)(C1)C#C       3.43569    1.437470    1.225090   0.6528   81.34 -0.2522  0.0583  0.3105  1089.6158  0.175097 -311.836593 -311.827666 -311.826722 -311.869522  34.206 -1919.638510 -1931.812812 -1943.075343 -1787.059036
6437      gdb_6438                CC1CC(C)(C1)C#N       3.48149    1.441120    1.234130   4.0472   75.91 -0.3004  0.0397  0.3401  1064.0120  0.164901 -327.945925 -327.937335 -327.936391 -327.978761  32.084 -1839.641152 -1851.137745 -1861.807280 -1713.380694
6438      gdb_6439                CC1CC(C)(N1)C#N       4.18786    1.392530    1.265600   5.0378   72.34 -0.2426  0.0286  0.2712  1024.0903  0.153386 -343.985094 -343.976612 -343.975668 -344.017803  31.546 -1715.615881 -1726.291064 -1736.367604 -1595.653103
6439      gdb_6440                CC1CC(C)(O1)C#C       3.88192    1.457630    1.283320   1.6460   74.30 -0.2501  0.0338  0.2839  1026.6932  0.150968 -347.763768 -347.755039 -347.754095 -347.796806  32.654 -1737.606934 -1748.127750 -1758.204289 -1618.210797
6440      gdb_6441                CC1CC(C)(O1)C#N       3.87329    1.472130    1.293290   4.3279   68.97 -0.2742  0.0141  0.2883  1000.7953  0.140647 -363.870763 -363.862365 -363.861421 -363.903617  30.638 -1656.143088 -1665.982429 -1675.465973 -1543.008863
6441      gdb_6442                CC1CC(N)(C1)C#N       3.59533    1.433120    1.239680   2.9447   72.60 -0.2649  0.0287  0.2936  1041.8177  0.154025 -343.990204 -343.981725 -343.980781 -344.022968  31.621 -1718.822452 -1729.499518 -1739.576057 -1598.894187
6442      gdb_6443                CC1CC(O)(C1)C#C       3.63570    1.427570    1.233460   1.1517   74.18 -0.2543  0.0331  0.2874  1048.5919  0.151421 -347.762193 -347.753514 -347.752570 -347.794927  33.009 -1736.618607 -1747.170799 -1757.247338 -1617.031707
6443      gdb_6444                CC1CC(O)(C1)C#N       3.66127    1.436100    1.244320   3.2563   68.89 -0.2878  0.0129  0.3007  1022.3921  0.141125 -363.869053 -363.860741 -363.859797 -363.901634  30.924 -1655.070048 -1664.963355 -1674.446898 -1541.764513
6444      gdb_6445                CC1(CN(C1)C)C#N       3.78632    1.423130    1.243610   3.5525   73.41 -0.2320  0.0296  0.2615  1036.9256  0.153348 -343.978804 -343.970391 -343.969447 -344.011361  30.946 -1711.668849 -1722.387331 -1732.463870 -1591.610690
6445      gdb_6446                CN1CC(C1)(C#N)N       3.79876    1.439140    1.256530   2.3010   70.08 -0.2260  0.0261  0.2520  1012.8633  0.142225 -360.020447 -360.012096 -360.011152 -360.053020  30.586 -1589.196035 -1599.064242 -1608.547785 -1475.525290
6446      gdb_6447                CN1CC(C1)(C#C)O       3.89624    1.424350    1.249730   1.6853   71.62 -0.2141  0.0318  0.2459  1021.6987  0.139529 -363.792430 -363.783849 -363.782904 -363.825103  31.970 -1606.988426 -1616.712933 -1626.195849 -1493.740621
6447      gdb_6448                CN1CC(C1)(C#N)O       3.90249    1.434910    1.259360   2.8292   66.42 -0.2313  0.0116  0.2429   995.5160  0.129227 -379.898416 -379.890199 -379.889255 -379.930904  29.910 -1524.891423 -1533.955163 -1542.845711 -1417.904904
6448      gdb_6449                NC1(CC(O)C1)C#N       4.56216    1.409040    1.305400   1.6189   65.56 -0.2638  0.0220  0.2858   949.0816  0.131366 -379.916063 -379.908357 -379.907413 -379.947757  29.504 -1535.965074 -1545.349472 -1554.240019 -1428.480313
6449      gdb_6450                OC1CC(O)(C1)C#C       4.70429    1.403360    1.305950   2.2763   67.11 -0.2529  0.0263  0.2792   957.3127  0.128433 -383.686303 -383.678279 -383.677335 -383.718191  31.148 -1552.663716 -1561.849193 -1570.739741 -1445.660882
6450      gdb_6451                OC1CC(O)(C1)C#N       4.68593    1.408260    1.309880   1.9213   61.85 -0.2719  0.0058  0.2777   933.8744  0.118033 -399.792012 -399.784305 -399.783361 -399.823801  29.152 -1470.392894 -1478.888111 -1487.185662 -1369.705310
6451      gdb_6452                CC1(CC(O)C1)C=O       4.23261    1.275840    1.170400   2.2392   68.39 -0.2512 -0.0216  0.2296  1060.9922  0.151642 -384.940192 -384.931603 -384.930659 -384.973216  31.754 -1711.638729 -1722.246769 -1732.323308 -1591.977783
6452      gdb_6453                CC1CC(C)(C1)C=O       4.18499    1.268070    1.168220   2.8647   75.85 -0.2444 -0.0162  0.2282  1115.5915  0.174985 -349.016177 -349.007211 -349.006267 -349.049661  33.052 -1895.653233 -1907.802435 -1919.064967 -1763.166003
6453      gdb_6454                CC1CC(C)(O1)C=O       3.55377    1.516560    1.310560   2.1106   68.64 -0.2400 -0.0273  0.2127  1006.6836  0.150840 -384.944415 -384.935633 -384.934689 -384.978101  31.563 -1714.288700 -1724.775630 -1734.852169 -1595.043164
6454      gdb_6455                CC1CC(O)(C1)C=O       4.57645    1.266400    1.185480   2.5153   69.23 -0.2640 -0.0341  0.2299  1070.6101  0.151987 -384.947771 -384.939453 -384.938509 -384.980372  31.239 -1716.394620 -1727.172714 -1737.249254 -1596.468237
6455      gdb_6456                CN1CC(C1)(C=O)O       4.76775    1.287620    1.206420   2.5352   66.71 -0.2221 -0.0441  0.1781  1038.8192  0.140084 -400.976933 -400.968672 -400.967728 -401.009696  30.193 -1586.089866 -1596.014548 -1605.498092 -1472.642514
6456      gdb_6457                OC1CC(O)(C1)C=O       4.67071    1.268210    1.185820   0.9996   61.82 -0.2636 -0.0394  0.2242  1017.2265  0.128533 -420.871345 -420.863367 -420.862423 -420.903637  29.979 -1532.103384 -1541.317099 -1550.207646 -1425.098039
6457      gdb_6458                CC1(CO)CC(=N)O1       3.70524    1.490120    1.332220   1.5240   65.86 -0.2633  0.0234  0.2867   975.6033  0.141270 -401.004539 -400.996395 -400.995451 -401.037012  30.505 -1603.412879 -1613.410980 -1622.894524 -1489.783550
6458      gdb_6459                CC1(CC(=O)C1)CO       3.56469    1.408050    1.253300   3.0958   68.32 -0.2386 -0.0164  0.2222  1023.0107  0.151322 -384.947906 -384.939262 -384.938317 -384.981124  32.083 -1716.479333 -1727.052860 -1737.128772 -1596.940124
6459      gdb_6460                CC1(CO)CC(=O)N1       3.86854    1.380150    1.264780   2.3286   64.91 -0.2520  0.0242  0.2762  1004.3610  0.141103 -401.022194 -401.013812 -401.012868 -401.054926  31.186 -1614.491551 -1624.340304 -1633.823848 -1501.024746
6460      gdb_6461                CC1(CO)CC(=O)O1       3.74368    1.488230    1.332360   3.0538   60.78 -0.2770  0.0057  0.2826   955.8903  0.129275 -420.909234 -420.901275 -420.900331 -420.941550  29.483 -1555.879073 -1565.104710 -1573.995257 -1448.888788
6461      gdb_6462                CCC1(C)CC(=N)O1       3.67662    1.441470    1.300990   3.0177   73.04 -0.2566  0.0326  0.2892  1038.6923  0.164381 -365.081396 -365.072838 -365.071893 -365.114311  32.114 -1787.974571 -1799.490617 -1810.159525 -1661.507663
6462      gdb_6463                CCC1(CC(=O)C1)C       3.98390    1.267680    1.199440   2.9984   75.17 -0.2383 -0.0164  0.2218  1104.7036  0.174678 -349.025232 -349.016344 -349.015400 -349.058828  33.393 -1901.335327 -1913.533475 -1924.796006 -1768.918378
6463      gdb_6464                CCC1(C)CC(=O)N1       3.76395    1.362360    1.242700   4.0187   72.11 -0.2439  0.0391  0.2831  1063.2290  0.164274 -365.099941 -365.091185 -365.090240 -365.133180  32.703 -1799.611726 -1811.003524 -1821.672432 -1673.348130
6464      gdb_6465                CCC1(C)CC(=O)O1       3.70058    1.444530    1.302900   4.2568   67.89 -0.2693  0.0152  0.2845  1017.5859  0.152300 -384.986329 -384.977926 -384.976982 -385.019128  31.137 -1740.590112 -1751.314868 -1761.391408 -1620.787976
6465      gdb_6466                CCC1(CC(=O)C1)O       3.75182    1.359440    1.231520   3.2276   68.05 -0.2400 -0.0194  0.2206  1045.7090  0.150847 -384.953045 -384.944376 -384.943432 -384.986365  32.374 -1719.704102 -1730.261941 -1740.338481 -1600.228899
6466      gdb_6467                CC1(CC(=O)C1)OC       4.17341    1.337190    1.263010   3.0510   68.52 -0.2407 -0.0195  0.2213  1030.7861  0.150655 -384.942274 -384.933653 -384.932709 -384.975392  31.893 -1712.945203 -1723.533162 -1733.609702 -1593.343242
6467      gdb_6468                C1C(=O)CC1(CO)O       3.96546    1.376870    1.256790   3.7632   61.18 -0.2389 -0.0190  0.2199   984.7700  0.127926 -420.877294 -420.869091 -420.868147 -420.909989  30.635 -1535.836435 -1544.908960 -1553.799508 -1429.083977
6468      gdb_6469                 CC1(CO)CC(O)C1       3.68301    1.288720    1.174560   1.6259   70.83 -0.2539  0.0703  0.3242  1099.5284  0.175377 -386.125256 -386.116140 -386.115195 -386.158486  34.305 -1827.425435 -1839.479883 -1850.741787 -1694.522794
6469      gdb_6470                 CC1CC(C)(CO)C1       3.63631    1.253400    1.147460   1.5253   78.13 -0.2542  0.0679  0.3221  1169.9286  0.198982 -350.200217 -350.190833 -350.189889 -350.233907  35.421 -2010.797370 -2024.461378 -2036.909902 -1865.068445
6470      gdb_6471                 CC1CC(C)(CO)O1       3.13338    1.587050    1.321290   2.5095   70.93 -0.2453  0.0751  0.3205  1030.0835  0.175587 -386.135248 -386.126348 -386.125404 -386.168556  33.384 -1833.695505 -1845.885494 -1857.148026 -1700.841809
6471      gdb_6472                 CC1CC(O)(CO)C1       3.23226    1.483680    1.267790   2.4545   70.54 -0.2551  0.0639  0.3190  1050.3489  0.175639 -386.130460 -386.121510 -386.120566 -386.163569  33.966 -1830.690992 -1842.849606 -1854.112137 -1697.712422
6472      gdb_6473                 CCC1(C)CC(C)C1       3.56281    1.244370    1.140510   0.0582   85.35 -0.2738  0.0805  0.3543  1223.7619  0.222323 -314.277944 -314.268337 -314.267393 -314.311713  36.734 -2195.904995 -2211.206802 -2224.841317 -2037.110705
6473      gdb_6474                 CCC1(C)CC(C)O1       3.20699    1.475810    1.263840   1.4470   78.21 -0.2382  0.0812  0.3193  1109.5353  0.198527 -350.210711 -350.201326 -350.200381 -350.244573  35.160 -2017.382449 -2031.045830 -2043.493726 -1871.761456
6474      gdb_6475                 CCC1(C)CC(O)C1       3.68173    1.236180    1.139060   1.5755   77.68 -0.2538  0.0738  0.3276  1171.6744  0.199008 -350.202428 -350.193164 -350.192219 -350.235830  35.457 -2012.184792 -2025.924102 -2038.371998 -1866.275144
6475      gdb_6476                 CCC1(O)CC(C)C1       3.91410    1.226810    1.150290   1.2887   78.35 -0.2509  0.0695  0.3204  1184.8659  0.198614 -350.206871 -350.197498 -350.196553 -350.240464  35.650 -2014.972815 -2028.643726 -2041.091622 -1869.183021
6476      gdb_6477                 CCC1(O)CC(O)C1       3.01617    1.591680    1.303050   0.4385   70.82 -0.2475  0.0720  0.3196  1029.0822  0.175272 -386.131090 -386.122102 -386.121157 -386.164080  34.300 -1831.086322 -1843.221091 -1854.482995 -1698.033079
6477      gdb_6478                 CN1CC(C1)(CO)O       4.36650    1.254870    1.193510   2.0888   68.36 -0.2238  0.0701  0.2939  1087.4892  0.164365 -402.164617 -402.155924 -402.154980 -402.197573  32.591 -1703.520645 -1714.951349 -1725.620885 -1576.823440
6478      gdb_6479                 COC1(C)CC(C)C1       3.71692    1.311950    1.198930   1.0913   78.68 -0.2410  0.0835  0.3245  1147.6959  0.198497 -350.196777 -350.187468 -350.186524 -350.230177  35.151 -2008.638739 -2022.349810 -2034.798334 -1862.727836
6479      gdb_6480                 COC1(C)CC(O)C1       2.95953    1.788600    1.406200   2.5419   71.12 -0.2464  0.0751  0.3215   977.3314  0.175392 -386.120977 -386.112216 -386.111272 -386.153618  33.530 -1824.740324 -1837.017537 -1848.280069 -1691.468080
6480      gdb_6481                 CC1(CN(C1)C)OC       3.86521    1.358910    1.241000   1.6015   76.19 -0.2056  0.0816  0.2872  1105.0425  0.186517 -366.227444 -366.218159 -366.217215 -366.260966  34.172 -1879.278386 -1892.115338 -1903.970865 -1739.821413
6481      gdb_6482                 OCC1(O)CC(O)C1       3.21575    1.598540    1.331620   1.9822   63.88 -0.2470  0.0651  0.3121   970.4828  0.152400 -422.055605 -422.047064 -422.046120 -422.088135  32.553 -1647.385573 -1658.023105 -1668.099645 -1527.158613
6482      gdb_6483                CC(=N)OC1(C)CC1       3.68972    1.424570    1.333360   1.1884   72.75 -0.2546  0.0331  0.2877  1042.1208  0.163427 -365.065114 -365.056156 -365.055212 -365.098584  33.029 -1777.757470 -1789.022511 -1799.692047 -1651.638829
6483      gdb_6484                CC(=O)CC1(CC1)C       3.35952    1.432280    1.202530   2.5409   75.19 -0.2356 -0.0104  0.2252  1086.7817  0.174657 -349.019458 -349.010177 -349.009233 -349.054201  33.842 -1897.712090 -1909.663627 -1920.926158 -1766.014894
6484      gdb_6485                CC(=O)CC1(C)CN1       3.51009    1.397220    1.245100   2.3846   71.55 -0.2410 -0.0167  0.2243  1053.7545  0.163401 -365.061042 -365.051924 -365.050980 -365.095256  32.944 -1775.202253 -1786.366893 -1797.036429 -1649.550479
6485      gdb_6486                CC(=O)CC1(C)CO1       3.37759    1.533550    1.262840   2.6419   68.19 -0.2413 -0.0139  0.2274  1016.7993  0.150747 -384.947180 -384.938218 -384.937274 -384.981149  32.157 -1716.023762 -1726.397741 -1736.474280 -1596.955812
6486      gdb_6487                CC(=O)CC1(CC1)O       4.00593    1.333220    1.184810   3.2992   68.36 -0.2415 -0.0236  0.2179  1076.8845  0.151211 -384.950976 -384.942267 -384.941322 -384.984562  32.145 -1718.405786 -1728.938525 -1739.014437 -1599.097500
6487      gdb_6488                CC(=O)NC1(CC1)C       3.77971    1.334530    1.276300   3.3059   72.37 -0.2371  0.0345  0.2716  1075.0748  0.163683 -365.091173 -365.081898 -365.080954 -365.125879  33.414 -1794.109727 -1805.175848 -1815.845384 -1668.766687
6488      gdb_6489                CC(=O)OC1(CC1)C       3.76826    1.432890    1.341900   1.6576   68.38 -0.2602  0.0168  0.2770  1021.0059  0.150956 -384.970718 -384.961752 -384.960808 -385.004659  32.177 -1730.794069 -1741.165538 -1751.242077 -1611.708548
6489      gdb_6490                CC1(CC1)CC(=O)N       3.75495    1.292880    1.256220   3.6816   71.42 -0.2367  0.0334  0.2701  1065.7865  0.164397 -365.092459 -365.083388 -365.082443 -365.126344  33.543 -1794.916703 -1806.110837 -1816.779745 -1669.058478
6490      gdb_6491                CC1(CC(N)=O)CN1       3.63321    1.447450    1.271010   3.8562   68.11 -0.2334  0.0349  0.2683  1012.8283  0.153972 -381.138950 -381.130376 -381.129432 -381.172317  31.872 -1675.486053 -1686.102878 -1696.179417 -1555.680152
6491      gdb_6492                CC1(CC(N)=O)CO1       3.71832    1.448050    1.287240   3.0977   64.35 -0.2408  0.0288  0.2696   992.1864  0.140893 -401.021833 -401.013239 -401.012295 -401.055464  31.408 -1614.265020 -1623.980742 -1633.464285 -1501.362346
6492      gdb_6493        CC1(CC([O-])=O)C[NH2+]1       3.69237    1.461840    1.285120   5.7108   64.32 -0.2519  0.0217  0.2735   989.4694  0.142236 -401.019797 -401.011809 -401.010865 -401.052387  29.654 -1612.987412 -1623.083404 -1632.566947 -1499.431500
6493      gdb_6494                CC1(CC1)NC(=O)N       3.85115    1.349570    1.300810   3.6666   68.52 -0.2384  0.0546  0.2930  1035.6588  0.153186 -381.152506 -381.143551 -381.142607 -381.186020  33.176 -1683.992565 -1694.370309 -1704.446848 -1564.278908
6494      gdb_6495                CC1(CC1)OC(=O)N       3.83540    1.459900    1.366540   2.2178   64.66 -0.2599  0.0568  0.3168   980.9576  0.140874 -401.035233 -401.026713 -401.025769 -401.068093  31.702 -1622.673641 -1632.435798 -1641.919342 -1509.287157
6495      gdb_6496                C1CC1(CC(=O)N)O       3.68453    1.444090    1.222990   4.1195   64.47 -0.2318  0.0392  0.2710  1012.4928  0.140852 -401.017758 -401.009085 -401.008140 -401.051402  32.108 -1611.707921 -1621.374069 -1630.856985 -1498.813404
6496      gdb_6497        [NH3+]C1(CC([O-])=O)CC1       3.79831    1.425830    1.218840   6.2975   64.42 -0.2434  0.0321  0.2756  1012.2327  0.142397 -401.022328 -401.014375 -401.013430 -401.054859  30.028 -1614.575637 -1624.693592 -1634.176508 -1500.982703
6497      gdb_6498                 CC(C)CC1(CC1)C       3.30269    1.237950    1.093580   0.0583   85.22 -0.2591  0.0794  0.3385  1248.1553  0.221944 -314.270249 -314.260353 -314.259409 -314.304856  37.472 -2191.076313 -2206.196770 -2219.831285 -2032.807875
6498      gdb_6499                 CC(C)CC1(C)CO1       3.47299    1.226380    1.177320   1.7324   78.15 -0.2588  0.0812  0.3401  1182.9021  0.197856 -350.200285 -350.190619 -350.189675 -350.234500  35.873 -2010.840040 -2024.327091 -2036.775615 -1865.440557
6499      gdb_6500                 CC(C)CC1(CC1)O       3.50382    1.263720    1.070780   1.2295   78.42 -0.2459  0.0719  0.3178  1210.8894  0.198184 -350.198680 -350.189108 -350.188164 -350.232794  36.300 -2009.832888 -2023.378925 -2035.827449 -1864.370027
6500      gdb_6501                 CC(C)OC1(CC1)C       3.29717    1.429320    1.147110   1.0507   78.84 -0.2397  0.0823  0.3220  1153.4867  0.197291 -350.195954 -350.186235 -350.185291 -350.230443  36.333 -2008.122299 -2021.576092 -2034.024615 -1862.894753
6501      gdb_6502                 CC(O)CC1(C)CC1       3.49097    1.274950    1.076230   1.4856   78.64 -0.2555  0.0698  0.3253  1202.8406  0.198402 -350.199523 -350.189905 -350.188961 -350.233648  36.270 -2010.361878 -2023.879050 -2036.327573 -1864.905920
6502      gdb_6503                 CC(O)CC1(C)CO1       3.55919    1.313090    1.107310   2.8061   71.29 -0.2588  0.0659  0.3247  1146.2479  0.174503 -386.126427 -386.117097 -386.116153 -386.160315  34.575 -1828.160248 -1840.080409 -1851.342940 -1695.670508
6503      gdb_6504                 CC(O)CC1(O)CC1       3.82192    1.277300    1.189730   2.3275   70.99 -0.2457  0.0589  0.3046  1115.9598  0.175344 -386.127029 -386.117965 -386.117021 -386.160463  34.488 -1828.538008 -1840.625087 -1851.887618 -1695.763379
6504      gdb_6505                CC1(C)CC1(C)C#C       2.84912    1.785010    1.361410   0.8193   82.19 -0.2352  0.0560  0.2913  1009.4639  0.173766 -311.836502 -311.826969 -311.826025 -311.869636  36.151 -1919.581406 -1931.375438 -1942.637970 -1787.130572
6505      gdb_6506                CC1(C)CC1(C)C#N       2.84215    1.817040    1.377630   4.2379   76.54 -0.2740  0.0378  0.3118   981.7486  0.163617 -327.945894 -327.936716 -327.935772 -327.978896  33.970 -1839.621700 -1850.749317 -1861.418852 -1713.465408
6506      gdb_6507                CC1(C)CC1(N)C#N       2.86366    1.843110    1.391810   5.1168   72.84 -0.2456  0.0316  0.2772   956.0710  0.152229 -343.986168 -343.976972 -343.976028 -344.019238  33.893 -1716.289826 -1726.516967 -1736.593507 -1596.553578
6507      gdb_6508                CC1(C)CC1(O)C#C       2.97799    1.791190    1.386580   1.0578   75.27 -0.2375  0.0364  0.2739   964.6419  0.149973 -347.760482 -347.751256 -347.750312 -347.793299  34.949 -1735.544939 -1745.753883 -1755.830423 -1616.010123
6508      gdb_6509                CC1(C)CC1(O)C#N       2.96840    1.821530    1.402780   3.6547   69.74 -0.2748  0.0173  0.2921   937.5135  0.139782 -363.867564 -363.858728 -363.857783 -363.900188  32.775 -1654.135687 -1663.700179 -1673.183095 -1540.857135
6509      gdb_6510                CC1(C)NC1(C)C#C       2.93719    1.805370    1.354890   1.1796   78.91 -0.2321  0.0387  0.2707   991.0022  0.162182 -327.882320 -327.872833 -327.871889 -327.915571  35.425 -1799.728442 -1810.662159 -1821.331695 -1673.728400
6510      gdb_6511                CC1(C)NC1(C)C#N       2.92257    1.841250    1.371730   3.1847   73.36 -0.2608  0.0187  0.2795   963.3178  0.151945 -343.989825 -343.980700 -343.979755 -344.022912  33.295 -1718.584626 -1728.856321 -1738.932233 -1598.859047
6511      gdb_6512                CC1(C)OC1(C)C#C       3.01619    1.811630    1.348170   1.7810   74.81 -0.2554  0.0291  0.2845   978.4790  0.149181 -347.766259 -347.756816 -347.755872 -347.799577  34.813 -1739.170059 -1749.242833 -1759.319373 -1619.949624
6512      gdb_6513                CC1(C)OC1(C)C#N       3.00391    1.845060    1.363570   4.0863   69.41 -0.2891  0.0086  0.2977   951.4057  0.138884 -363.872522 -363.863426 -363.862482 -363.905669  32.752 -1657.246876 -1666.648216 -1676.131760 -1544.296511
6513      gdb_6514                CC1(N)CC1(N)C#N       2.91989    1.873090    1.416800   4.8344   69.20 -0.2378  0.0267  0.2645   925.9874  0.141008 -360.029114 -360.019889 -360.018945 -360.062338  33.671 -1594.634656 -1603.954420 -1613.437963 -1481.372419
6514      gdb_6515                CC1(N)CC1(O)C#N       3.02822    1.847140    1.424860   4.0470   66.33 -0.2427  0.0108  0.2534   909.0151  0.128589 -379.909498 -379.900699 -379.899755 -379.942109  32.536 -1531.845478 -1540.544008 -1549.434555 -1424.936142
6515      gdb_6516                CC1(O)CC1(C)C#C       2.94782    1.806460    1.391200   2.0565   75.25 -0.2351  0.0560  0.2910   964.4054  0.149827 -347.759346 -347.750038 -347.749094 -347.792267  35.107 -1734.832089 -1744.989577 -1755.066117 -1615.362533
6516      gdb_6517                CC1(O)CC1(C)C#N       2.95116    1.835880    1.408590   5.4240   69.69 -0.2743  0.0377  0.3120   936.8576  0.139679 -363.868539 -363.859596 -363.858651 -363.901298  32.925 -1654.747508 -1664.244857 -1673.727773 -1541.553670
6517      gdb_6518                CC1(O)CC1(N)C#N       2.97250    1.860250    1.422320   6.1713   65.95 -0.2475  0.0317  0.2792   911.8276  0.128213 -379.908296 -379.899279 -379.898335 -379.941223  32.890 -1531.091212 -1539.652945 -1548.543492 -1424.380169
6518      gdb_6519                CC1(O)CC1(O)C#C       3.08784    1.809550    1.415360   1.9582   68.40 -0.2376  0.0373  0.2749   920.4401  0.126070 -383.682917 -383.673914 -383.672970 -383.715538  33.893 -1550.538971 -1559.110116 -1568.000664 -1443.996100
6519      gdb_6520                CC1(O)CC1(O)C#N       3.03011    1.854150    1.434570   3.7144   62.88 -0.2667  0.0155  0.2822   892.4291  0.115998 -399.792110 -399.783569 -399.782625 -399.824480  31.585 -1470.454390 -1478.426264 -1486.723816 -1370.131389
6520      gdb_6521                CC1(C)CC1(C)C=O       2.67319    1.930270    1.384060   2.7180   76.61 -0.2452 -0.0217  0.2234   986.1441  0.174021 -349.017117 -349.007684 -349.006740 -349.050498  34.787 -1896.243092 -1908.099247 -1919.361778 -1763.691228
6521      gdb_6522                CC1(C)CC1(O)C=O       2.77183    1.945420    1.410730   2.2291   69.75 -0.2450 -0.0277  0.2173   939.3203  0.150433 -384.942948 -384.933976 -384.933032 -384.975597  33.545 -1713.368144 -1723.735848 -1733.812387 -1593.471882
6522      gdb_6523                CC1(C)NC1(C)C=O       2.74670    1.963670    1.387220   2.3083   73.38 -0.2478 -0.0340  0.2138   964.9242  0.162756 -365.063781 -365.054500 -365.053555 -365.097110  33.876 -1776.921000 -1787.983357 -1798.652265 -1650.713880
6523      gdb_6524                CC1(C)OC1(C)C=O       2.79999    1.964270    1.375920   3.4841   69.38 -0.2512 -0.0365  0.2147   955.8103  0.149176 -384.942718 -384.933257 -384.932313 -384.976575  33.607 -1713.223817 -1723.284669 -1733.361208 -1594.085586
6524      gdb_6525                CC1(O)CC1(C)C=O       3.13968    1.653100    1.353390   4.2680   69.57 -0.2401 -0.0109  0.2291   975.4653  0.150320 -384.943519 -384.934358 -384.933414 -384.976687  33.678 -1713.726451 -1723.975556 -1734.052096 -1594.155867
6525      gdb_6526                CC1(O)CC1(O)C=O       3.30198    1.674500    1.393000   3.3807   63.51 -0.2472 -0.0294  0.2178   925.8616  0.126955 -420.872193 -420.863595 -420.862651 -420.904700  32.016 -1532.635512 -1541.460171 -1550.350718 -1425.765081
6526      gdb_6527                 CC1(C)CC1(C)CO       3.10978    1.501720    1.233390   1.3621   78.90 -0.2563  0.0737  0.3300  1097.9562  0.197664 -350.195220 -350.185139 -350.184195 -350.229284  37.407 -2007.661707 -2020.888342 -2033.336865 -1862.167470
6527      gdb_6528                 CC1(C)CC1(O)CO       2.73100    1.667560    1.424550   1.9339   71.40 -0.2354  0.0535  0.2890  1002.7642  0.174727 -386.127471 -386.118083 -386.117139 -386.160731  35.563 -1828.815367 -1840.699133 -1851.961664 -1695.931551
6528      gdb_6529                 CC1(C)NC1(C)CO       3.17609    1.533720    1.242720   2.8201   75.52 -0.2309  0.0658  0.2967  1073.7521  0.186231 -366.240842 -366.230831 -366.229887 -366.275089  36.632 -1887.685751 -1900.067132 -1911.922659 -1748.683723
6529      gdb_6530                 CC1(C)OC1(C)CO       3.18304    1.582630    1.267560   2.2028   71.23 -0.2554  0.0796  0.3350  1045.4109  0.173771 -386.131731 -386.121948 -386.121004 -386.165870  35.720 -1831.488555 -1843.124455 -1854.386986 -1699.156320
6530      gdb_6531                 CC1(O)CC1(C)CO       3.18143    1.527170    1.262360   2.7535   71.41 -0.2517  0.0698  0.3214  1045.5099  0.174193 -386.125075 -386.115443 -386.114499 -386.158498  36.147 -1827.311856 -1839.042509 -1850.305040 -1694.530324
6531      gdb_6532                 CC1(O)CC1(O)CO       3.38643    1.546130    1.294590   1.2892   64.83 -0.2364  0.0650  0.3015   996.4667  0.150523 -422.052499 -422.043161 -422.042217 -422.085670  34.875 -1645.436530 -1655.573937 -1665.650477 -1525.611803
6532      gdb_6533                 CCC1(C)CC1(C)C       3.03237    1.483580    1.218170   0.1044   85.86 -0.2500  0.0800  0.3300  1154.9774  0.221164 -314.273329 -314.263039 -314.262095 -314.307733  38.642 -2193.009041 -2207.882259 -2221.516774 -2034.613219
6533      gdb_6534                 CCC1(C)CC1(C)O       3.12141    1.501030    1.237860   1.2928   78.79 -0.2446  0.0728  0.3174  1103.8271  0.197515 -350.201487 -350.191572 -350.190628 -350.235257  37.480 -2011.594306 -2024.925107 -2037.373631 -1865.915582
6534      gdb_6535                 CCC1(C)OC1(C)C       3.07057    1.578590    1.257430   1.6925   78.52 -0.2520  0.0823  0.3342  1098.5945  0.196757 -350.208686 -350.198497 -350.197553 -350.243154  37.352 -2016.111743 -2029.270607 -2041.719131 -1870.871020
6535      gdb_6536                 CCC1(O)CC1(C)C       3.18893    1.499160    1.245320   1.2618   78.85 -0.2476  0.0713  0.3189  1106.6284  0.197410 -350.202923 -350.192962 -350.192018 -350.236765  37.530 -2012.495409 -2025.797345 -2038.245868 -1866.861865
6536      gdb_6537                 CCC1(O)CC1(C)O       3.26875    1.514980    1.264670   2.3800   71.31 -0.2286  0.0578  0.2864  1056.7282  0.173923 -386.130818 -386.121307 -386.120363 -386.164250  36.018 -1830.915640 -1842.722222 -1853.984753 -1698.139755
6537      gdb_6538                 COC1(C)CC1(C)C       3.04358    1.636660    1.316280   1.0051   79.15 -0.2422  0.0830  0.3252  1065.9239  0.196959 -350.192494 -350.182459 -350.181515 -350.226407  37.163 -2005.951118 -2019.206618 -2031.655141 -1860.362127
6538      gdb_6539                 COC1(C)CC1(C)O       3.11629    1.659670    1.338030   1.6159   72.08 -0.2393  0.0772  0.3165  1016.1615  0.173229 -386.119280 -386.109543 -386.108599 -386.152830  36.065 -1823.675441 -1835.340206 -1846.602737 -1690.973603
6539      gdb_6540               CC1(CC1)C(C)(C)C       2.57342    1.773110    1.548370   0.1178   84.12 -0.2620  0.0775  0.3395  1029.1931  0.221507 -314.268767 -314.259018 -314.258074 -314.302225  38.391 -2190.146345 -2205.359045 -2218.993561 -2031.156899
6540      gdb_6541               CC(C)(C)C1(C)CO1       2.63194    1.827300    1.578540   1.6738   77.01 -0.2580  0.0784  0.3364   983.8126  0.197458 -350.198055 -350.188484 -350.187540 -350.231446  36.796 -2009.440695 -2022.987360 -2035.435883 -1863.524145
6541      gdb_6542               CC(C)(C)C1(CC1)O       2.65097    1.808560    1.592940   1.2321   77.25 -0.2360  0.0687  0.3046   979.9640  0.196969 -350.195420 -350.185467 -350.184523 -350.229764  37.757 -2007.787209 -2021.094165 -2033.542688 -1862.468675
6542      gdb_6543               CC1(CC1)C(C)(C)O       2.64262    1.816600    1.573330   1.3504   77.36 -0.2581  0.0670  0.3251   983.2897  0.197653 -350.199021 -350.189380 -350.188436 -350.232556  37.396 -2010.046869 -2023.549608 -2035.998131 -1864.220680
6543      gdb_6544               CC(C)(O)C1(C)CN1       2.66934    1.854410    1.616410   2.7424   73.82 -0.2318  0.0592  0.2910   953.1646  0.186556 -366.246793 -366.237271 -366.236327 -366.280058  36.455 -1891.420058 -1904.108290 -1915.963817 -1751.801815
6544      gdb_6545               CC(C)(O)C1(C)CO1       2.70154    1.872620    1.630170   1.7967   70.00 -0.2586  0.0780  0.3367   933.5274  0.174114 -386.133379 -386.124210 -386.123266 -386.166228  35.261 -1832.522690 -1844.543880 -1855.806412 -1699.380968
6545      gdb_6546               CC(C)(C1(CC1)O)O       2.72919    1.831020    1.607510   2.1837   70.18 -0.2514  0.0600  0.3114   937.4486  0.174286 -386.129370 -386.120232 -386.119288 -386.162123  35.836 -1830.007007 -1842.047649 -1853.310181 -1696.805044
6546      gdb_6547                 CC(C)(C)C1CC1O       2.94123    1.572770    1.404390   1.4205   77.96 -0.2544  0.0727  0.3272  1040.5242  0.198227 -350.193038 -350.183550 -350.182606 -350.226211  36.788 -2006.292483 -2019.891230 -2032.339754 -1860.239135
6547      gdb_6548                 CC(C)(O)C1CC1O       3.04666    1.637410    1.463600   2.9300   70.59 -0.2482  0.0633  0.3115   979.3098  0.174892 -386.124800 -386.115702 -386.114758 -386.157562  35.337 -1827.139291 -1839.205034 -1850.467565 -1693.942975
6548      gdb_6549                 CC1CC1C(C)(C)C       2.88194    1.481660    1.329850   0.0785   85.09 -0.2609  0.0757  0.3366  1119.6065  0.221698 -314.267222 -314.257305 -314.256361 -314.301223  38.116 -2189.176843 -2204.284122 -2217.918638 -2030.528135
6549      gdb_6550                 CC1CC1C(C)(C)O       2.98803    1.560950    1.378290   1.4006   78.09 -0.2598  0.0652  0.3251  1055.8218  0.197938 -350.200753 -350.191051 -350.190107 -350.234387  37.026 -2011.133715 -2024.598175 -2037.046699 -1865.369649
6550      gdb_6551                 CC1NC1C(C)(C)O       3.04908    1.560150    1.402810   2.4895   74.77 -0.2438  0.0682  0.3119  1030.9142  0.186463 -366.240648 -366.231008 -366.230064 -366.274326  36.302 -1887.564015 -1900.178201 -1912.033728 -1748.204933
6551      gdb_6552                 CC1OC1C(C)(C)C       3.02527    1.491370    1.357130   1.6819   78.14 -0.2541  0.0777  0.3317  1076.4398  0.197588 -350.196555 -350.186809 -350.185865 -350.230462  36.548 -2008.499432 -2021.936282 -2034.384806 -1862.906676
6552      gdb_6553                 CC1OC1C(C)(C)O       3.11903    1.545800    1.396850   2.6939   71.25 -0.2522  0.0620  0.3142  1022.7942  0.173846 -386.126141 -386.116718 -386.115774 -386.159703  35.355 -1827.980780 -1839.842583 -1851.105114 -1695.286472
6553      gdb_6554                 CN1CC1C(C)(C)C       2.95614    1.529680    1.377140   1.2193   82.03 -0.2154  0.0749  0.2903  1076.1004  0.209867 -330.297738 -330.287947 -330.287003 -330.331673  37.189 -2059.721736 -2074.018901 -2087.060421 -1907.408987
6554      gdb_6555                 CN1CC1C(C)(C)O       3.05627    1.585400    1.426210   1.1225   74.98 -0.2198  0.0675  0.2873  1017.1286  0.186000 -366.227436 -366.217789 -366.216844 -366.261180  36.196 -1879.273366 -1891.883159 -1903.738059 -1739.955700
6555      gdb_6556                 CC(C)(C)CC1CC1       3.54607    1.165250    1.131890   0.0972   85.12 -0.2681  0.0774  0.3454  1241.9936  0.221788 -314.270457 -314.260655 -314.259711 -314.304570  37.550 -2191.206835 -2206.386277 -2220.020793 -2032.628408
6556      gdb_6557                 CC(C)(C)CC1CO1       3.67768    1.200280    1.172660   1.6563   78.29 -0.2623  0.0756  0.3379  1176.5515  0.197810 -350.194138 -350.184547 -350.183603 -350.228285  35.825 -2006.982742 -2020.516857 -2032.965380 -1861.540589
6557      gdb_6558                 CC(C)(C)CN1CC1       3.60625    1.235140    1.194120   1.0150   82.39 -0.2301  0.0791  0.3093  1179.5040  0.210183 -330.305632 -330.296063 -330.295119 -330.339322  36.404 -2064.675292 -2079.111765 -2092.153284 -1912.208803
6558      gdb_6559                 CC(C)(C)OC1CC1       3.59077    1.286070    1.246740   1.0589   78.76 -0.2347  0.0815  0.3162  1140.0245  0.197238 -350.192582 -350.182967 -350.182023 -350.226760  36.401 -2006.006338 -2019.525392 -2031.973916 -1860.583638
6559      gdb_6560                 CC(C)(CC1CC1)O       3.72309    1.180190    1.134910   1.2746   78.17 -0.2566  0.0662  0.3228  1197.5305  0.198075 -350.200770 -350.191178 -350.190234 -350.234590  36.469 -2011.144382 -2024.677869 -2037.126392 -1865.497033
6560      gdb_6561                 CC(C)(O)CC1CO1       3.83606    1.299540    1.281220   2.8969   71.10 -0.2514  0.0746  0.3260  1076.3579  0.174810 -386.126295 -386.117241 -386.116297 -386.159558  34.228 -1828.077417 -1840.170770 -1851.433302 -1695.195483
6561      gdb_6562                 CC(C)(CN1CC1)O       3.82205    1.261170    1.202600   2.6354   75.47 -0.2429  0.0807  0.3237  1129.4988  0.186923 -366.238067 -366.228869 -366.227925 -366.271467  34.915 -1885.944414 -1898.835959 -1910.691486 -1746.410885
6562      gdb_6563               CC12CC(C)(C1)C2O       3.00294    1.932390    1.486310   1.4211   75.72 -0.2441  0.0731  0.3172   947.9906  0.175885 -348.968632 -348.960169 -348.959225 -349.000683  32.907 -1865.818318 -1878.283157 -1889.545688 -1732.431867
6563      gdb_6564               CC12CC(C)(O1)C2O       3.11622    2.052740    1.570230   1.6413   68.61 -0.2444  0.0884  0.3328   886.6880  0.151878 -384.893371 -384.885324 -384.884380 -384.925065  31.226 -1682.258130 -1693.206280 -1703.282819 -1561.762597
6564      gdb_6565               CC12CC(O)(C1)C2O       3.08967    1.989080    1.524580   1.3698   68.21 -0.2568  0.0739  0.3307   890.4348  0.152560 -384.896263 -384.888140 -384.887196 -384.927979  31.575 -1684.072886 -1694.973345 -1705.049885 -1563.591158
6565      gdb_6566               CC1C2(C)CC1(C)C2       2.88523    1.925900    1.458640   0.1144   83.20 -0.2773  0.0905  0.3678   995.4561  0.199454 -313.040661 -313.031951 -313.031007 -313.072937  34.071 -2047.350396 -2061.437974 -2073.886497 -1900.990197
6566      gdb_6567               CC1C2(C)CC1(C)O2       2.81646    2.036960    1.494730   1.7713   75.82 -0.2258  0.0890  0.3148   954.0115  0.174785 -348.960611 -348.951970 -348.951026 -348.992915  33.169 -1860.785068 -1873.138210 -1884.400742 -1727.557377
6567      gdb_6568               CC1C2(C)CC1(O)C2       2.91858    1.973790    1.486410   1.2576   75.58 -0.2529  0.0822  0.3351   942.5769  0.176089 -348.967590 -348.959196 -348.958252 -348.999587  32.816 -1865.164453 -1877.672590 -1888.935122 -1731.744117
6568      gdb_6569               CC1C2(O)CC1(O)C2       2.95318    2.021670    1.513270   2.3124   68.01 -0.2432  0.0707  0.3139   891.1229  0.152614 -384.891225 -384.883140 -384.882195 -384.922941  31.611 -1680.911496 -1691.835800 -1701.911712 -1560.429768
6569      gdb_6570               OC1C2(O)CC1(O)C2       3.05804    2.028420    1.538460   3.9015   60.58 -0.2472  0.0620  0.3093   846.0621  0.128802 -420.816105 -420.808199 -420.807255 -420.847728  30.541 -1497.439787 -1506.698682 -1515.589230 -1390.014639
6570      gdb_6571               CC1(C)CC2(O)CC12       3.56145    1.670180    1.445760   1.1243   74.87 -0.2461  0.0821  0.3282   963.7709  0.175615 -348.980105 -348.971709 -348.970765 -349.011952  33.309 -1873.017729 -1885.524610 -1896.787142 -1739.503266
6571      gdb_6572               CC1(O)CC2(O)CC12       3.72198    1.671280    1.462040   2.3762   67.90 -0.2430  0.0760  0.3191   921.3290  0.151613 -384.906779 -384.898559 -384.897615 -384.938519  32.341 -1690.671771 -1701.511361 -1711.587901 -1570.205103
6572      gdb_6573               CC12CC(C)(C)C1N2       3.60229    1.647450    1.437490   1.5002   78.54 -0.2436  0.0792  0.3228   994.3861  0.187806 -329.102455 -329.093867 -329.092923 -329.134562  33.650 -1937.522516 -1950.797469 -1962.652997 -1797.433642
6573      gdb_6574               CC12CC(C)(C)C1O2       3.70644    1.650170    1.447490   1.7947   74.99 -0.2426  0.0906  0.3332   977.8070  0.174880 -348.985560 -348.977027 -348.976083 -349.017645  33.136 -1876.440790 -1888.861703 -1900.124235 -1743.075675
6574      gdb_6575               CC12CC(C)(O)C1N2       3.74743    1.666520    1.460020   2.7010   71.44 -0.2418  0.0692  0.3110   947.1848  0.164271 -365.032012 -365.023676 -365.022732 -365.063971  32.431 -1756.985667 -1768.641019 -1779.310555 -1629.918859
6575      gdb_6576               CC12CC(C)(O)C1O2       3.83864    1.663400    1.463940   3.0926   67.91 -0.2422  0.0717  0.3139   933.1630  0.150967 -384.909452 -384.901086 -384.900142 -384.941485  32.093 -1692.349102 -1703.097077 -1713.173616 -1572.066295
6576      gdb_6577               CC12CC1C(C)(C)C2       3.48852    1.651970    1.426920   0.2618   82.29 -0.2415  0.0876  0.3291  1014.9057  0.199200 -313.057711 -313.049014 -313.048070 -313.089857  34.456 -2058.049425 -2072.145160 -2084.593683 -1911.607650
6577      gdb_6578               CC12CC1C(C)(C)O2       3.50896    1.796110    1.517910   1.4743   75.14 -0.2258  0.0902  0.3161   946.7864  0.174706 -348.984114 -348.975554 -348.974610 -349.016189  33.321 -1875.533412 -1887.937383 -1899.199914 -1742.162022
6578      gdb_6579               CC12CC1C(C)(O)C2       3.61530    1.669650    1.446480   1.4305   75.21 -0.2438  0.0759  0.3197   968.1182  0.175565 -348.987060 -348.978607 -348.977663 -349.019042  33.304 -1877.382054 -1889.853168 -1901.115699 -1743.952305
6579      gdb_6580              CC12CC(C)(C1)C=C2       4.04295    1.802790    1.568220   0.1252   79.64 -0.2201  0.0179  0.2380   916.9919  0.176988 -311.849412 -311.841805 -311.840861 -311.880401  31.137 -1927.682548 -1940.685162 -1951.947693 -1793.885706
6580      gdb_6581              CC12CC(C)(O1)C=C2       4.01990    1.942170    1.652000   1.5536   71.88 -0.2288  0.0055  0.2343   859.8720  0.152596 -347.773085 -347.765623 -347.764679 -347.804028  29.964 -1743.453435 -1754.769305 -1764.845845 -1622.742667
6581      gdb_6582              CC12CC(O)(C1)C=C2       4.10219    1.838050    1.596120   1.3153   72.01 -0.2262  0.0122  0.2384   864.6361  0.153439 -347.774686 -347.767370 -347.766426 -347.805412  29.967 -1744.458077 -1755.865563 -1765.942103 -1623.611139
6582      gdb_6583              OC12CC(O)(C1)C=C2       4.16817    1.872800    1.624450   1.4252   64.49 -0.2318  0.0065  0.2383   813.1261  0.129857 -383.698740 -383.691735 -383.690791 -383.729170  28.787 -1560.468046 -1570.292954 -1579.183502 -1452.550303
6583      gdb_6584               CC12CC(C)(C1)CC2       3.73806    1.759080    1.515660   0.0346   82.00 -0.2797  0.0844  0.3641   963.9624  0.201483 -313.081152 -313.073331 -313.072387 -313.112332  32.167 -2072.758863 -2087.404296 -2099.852819 -1925.710914
6584      gdb_6585               CC12CC(C)(C1)OC2       4.02114    1.783940    1.567600   1.5667   74.95 -0.2326  0.0862  0.3189   915.1661  0.177197 -349.000957 -348.993309 -348.992364 -349.032071  30.861 -1886.102546 -1899.078805 -1910.340709 -1752.128120
6585      gdb_6586               CC12CC(C)(CC1)O2       3.71605    1.894980    1.598520   1.4744   74.64 -0.2375  0.0891  0.3266   905.5283  0.177082 -349.009156 -349.001431 -349.000486 -349.040363  31.067 -1891.247493 -1904.175433 -1915.437337 -1757.331424
6586      gdb_6587               CC12CC(O)(C1)CC2       3.79877    1.789860    1.540380   1.3436   74.44 -0.2492  0.0779  0.3271   911.7744  0.178026 -349.006908 -348.999369 -348.998425 -349.037851  30.978 -1889.836852 -1902.881509 -1914.144041 -1755.755122
6587      gdb_6588               CC12CC(O)(C1)CO2       4.07504    1.817710    1.593940   1.2012   67.49 -0.2382  0.0633  0.3015   863.2413  0.153631 -384.924622 -384.917269 -384.916325 -384.955467  29.683 -1701.868414 -1713.252055 -1723.328594 -1580.840126
6588      gdb_6589               OC12CC(O)(C1)CC2       3.86299    1.820390    1.565640   1.7944   67.02 -0.2517  0.0748  0.3265   860.2554  0.154449 -384.931770 -384.924517 -384.923572 -384.962463  29.816 -1706.353848 -1717.800240 -1727.876152 -1585.230179
6589      gdb_6590              CC12CC(C1)(C2)C#C       5.99331    1.292390    1.292330   0.9144   80.59 -0.2546  0.0486  0.3032  1017.9936  0.153213 -310.597351 -310.589724 -310.588779 -310.628700  30.314 -1769.854622 -1781.067580 -1791.143492 -1649.654645
6590      gdb_6591              CC12CC(C1)(C2)C#N       5.97571    1.300460    1.300380   4.5710   74.73 -0.3058  0.0285  0.3343   990.2457  0.143055 -326.704911 -326.697639 -326.696695 -326.736109  28.183 -1688.745318 -1699.291862 -1708.775405 -1574.827962
6591      gdb_6592              CC12CC(C1)(N2)C#N       6.06146    1.333400    1.331670   4.7453   71.22 -0.2587  0.0110  0.2697   959.7780  0.131341 -342.736903 -342.729696 -342.728752 -342.768072  27.616 -1560.216415 -1569.914566 -1578.805114 -1452.658235
6592      gdb_6593              CC12CC(C1)(O2)C#C       6.09886    1.354530    1.353800   1.9095   73.17 -0.2368  0.0190  0.2558   960.7854  0.128257 -346.510242 -346.502673 -346.501729 -346.541593  29.445 -1578.859707 -1588.331328 -1597.221876 -1471.775924
6593      gdb_6594              CC12CC(C1)(O2)C#N       6.08868    1.363110    1.361930   4.9278   67.43 -0.2606 -0.0031  0.2575   934.2847  0.117956 -362.614035 -362.606812 -362.605868 -362.645227  27.395 -1495.386577 -1504.186136 -1512.483688 -1394.580394
6594      gdb_6595              OC12CC(C1)(C2)C#C       6.10860    1.312960    1.311280   1.2893   72.77 -0.2504  0.0456  0.2961   960.2791  0.129656 -346.523813 -346.516490 -346.515545 -346.554874  29.145 -1587.375632 -1597.001620 -1605.891540 -1480.109871
6595      gdb_6596              OC12CC(C1)(C2)C#N       6.09174    1.321980    1.320380   4.1323   67.14 -0.2813  0.0251  0.3064   932.5324  0.119544 -362.630793 -362.623850 -362.622906 -362.661672  26.956 -1505.902373 -1514.877635 -1523.175186 -1404.899780
6596      gdb_6597              CC12CC(C1)(C2)C=O       5.40943    1.317640    1.286530   2.9887   74.16 -0.2441 -0.0251  0.2190  1009.6468  0.153162 -347.772450 -347.764743 -347.763799 -347.804502  29.150 -1743.054967 -1754.217097 -1764.293637 -1623.040106
6597      gdb_6598              CC12CC(C1)(O2)C=O       5.72256    1.354890    1.335450   2.7311   66.60 -0.2474 -0.0393  0.2081   958.6052  0.127922 -383.686205 -383.678417 -383.677473 -383.718889  28.469 -1552.602221 -1561.935789 -1570.826337 -1446.098883
6598      gdb_6599              OC12CC(C1)(C2)C=O       5.49273    1.339770    1.305510   3.4648   66.87 -0.2512 -0.0279  0.2233   951.3944  0.129772 -383.699312 -383.691976 -383.691032 -383.730977  27.855 -1560.826981 -1570.444184 -1579.334731 -1453.684212
6599      gdb_6600               CC12CC(CO)(C1)C2       4.95041    1.299800    1.252600   1.2260   76.41 -0.2621  0.0758  0.3379  1063.4004  0.176749 -348.959029 -348.950760 -348.949816 -348.991415  31.734 -1859.792349 -1872.378924 -1883.641456 -1726.616114
6600      gdb_6601               CC12CC(CO)(C1)O2       4.77014    1.420820    1.347340   2.3296   68.67 -0.2391  0.0798  0.3189   983.3928  0.152453 -384.879977 -384.871993 -384.871049 -384.912024  30.572 -1673.853275 -1684.840957 -1694.917497 -1553.579252
6601      gdb_6602               CCC12CC(C)(C1)C2       4.79503    1.287010    1.240060   0.0175   83.23 -0.2839  0.0915  0.3754  1119.1476  0.200188 -313.039774 -313.031296 -313.030352 -313.072311  33.022 -2046.793796 -2061.026955 -2073.475479 -1900.597377
6602      gdb_6603               CCC12CC(C)(C1)O2       4.70648    1.387200    1.319700   1.6064   75.95 -0.2269  0.0953  0.3222  1046.2498  0.175519 -348.959036 -348.950651 -348.949707 -348.991478  32.164 -1859.796741 -1872.310526 -1883.573058 -1726.655647
6603      gdb_6604               CCC12CC(O)(C1)C2       4.86825    1.304270    1.256510   1.4238   75.47 -0.2547  0.0826  0.3373  1060.3653  0.176820 -348.966476 -348.958347 -348.957403 -348.998661  31.772 -1864.465408 -1877.139835 -1888.402367 -1731.163044
6604      gdb_6605               COC12CC(C)(C1)C2       5.05932    1.353720    1.313650   1.1684   76.15 -0.2452  0.0926  0.3378  1039.7476  0.176439 -348.957454 -348.949252 -348.948308 -348.989813  31.387 -1858.804022 -1871.432641 -1882.695172 -1725.610844
6605      gdb_6606               COC12CC(O)(C1)C2       5.14268    1.372050    1.331180   1.1644   68.40 -0.2456  0.0766  0.3221   982.4476  0.153006 -384.881138 -384.873294 -384.872349 -384.913106  30.159 -1674.581813 -1685.657346 -1695.733258 -1554.258217
6606      gdb_6607               OCC12CC(O)(C1)C2       5.02729    1.318250    1.270340   2.3616   68.72 -0.2558  0.0728  0.3286  1004.4654  0.153370 -384.885743 -384.877820 -384.876875 -384.917786  30.474 -1677.471492 -1688.497452 -1698.573364 -1557.194959
6607      gdb_6608               CC1(CC2(C1)CC2)C       4.04266    1.406230    1.297410   0.1467   82.61 -0.2598  0.0851  0.3449  1077.7607  0.199363 -313.056338 -313.047730 -313.046786 -313.088973  33.983 -2057.187855 -2071.339438 -2083.787962 -1911.052932
6608      gdb_6609               CC1(CC2(O1)CC2)C       4.14110    1.495810    1.368800   1.5157   75.51 -0.2211  0.0851  0.3062  1013.9412  0.175039 -348.986884 -348.978437 -348.977493 -349.019613  32.759 -1877.271612 -1889.746491 -1901.009023 -1744.310613
6609      gdb_6610               CC1(CC2(C1)CO2)C       4.18886    1.412000    1.305870   1.8792   75.07 -0.2562  0.0781  0.3343  1034.5627  0.175351 -348.982853 -348.974511 -348.973567 -349.015216  32.396 -1874.742123 -1887.282891 -1898.545422 -1741.551456
6610      gdb_6611               CC1(CC2(C1)CC2)O       4.18866    1.416880    1.311550   1.3420   75.44 -0.2497  0.0743  0.3240  1027.9730  0.175679 -348.984479 -348.976131 -348.975187 -349.016785  32.904 -1875.762453 -1888.299455 -1899.561987 -1742.536017
6611      gdb_6612               CC1(O)CC2(CN2)C1       4.28425    1.428950    1.325210   2.1509   71.84 -0.2384  0.0703  0.3087  1001.0534  0.164499 -365.025982 -365.017797 -365.016853 -365.058221  31.984 -1753.201788 -1764.951894 -1775.621429 -1626.310683
6612      gdb_6613               CC1(O)CC2(CO2)C1       4.36362    1.435410    1.333930   1.3194   68.20 -0.2549  0.0683  0.3232   980.9146  0.151568 -384.909549 -384.901437 -384.900493 -384.941854  31.335 -1692.409971 -1703.317332 -1713.393872 -1572.297846
6613      gdb_6614                 CC(C)(C)C1CCC1       3.19453    1.430370    1.307150   0.0453   84.73 -0.2806  0.0762  0.3568  1119.0890  0.222383 -314.272878 -314.263348 -314.262404 -314.306510  36.673 -2192.726034 -2208.076159 -2221.710675 -2033.845775
6614      gdb_6615                 CC(C)(C)C1CCO1       3.23919    1.551940    1.413850   1.5274   77.47 -0.2407  0.0771  0.3177  1034.3474  0.198724 -350.198604 -350.189293 -350.188349 -350.232148  34.895 -2009.785198 -2023.495014 -2035.943538 -1863.964656
6615      gdb_6616                 CC(C)(C)C1COC1       3.24184    1.490700    1.371400   1.9104   76.95 -0.2415  0.0673  0.3088  1048.0003  0.198969 -350.190627 -350.181385 -350.180441 -350.224274  34.645 -2004.779558 -2018.532673 -2030.981197 -1859.023650
6616      gdb_6617                 CC(C)(C1CCC1)O       3.33587    1.480520    1.329580   1.3460   77.82 -0.2588  0.0658  0.3246  1065.4461  0.199010 -350.204387 -350.195206 -350.194262 -350.237459  35.406 -2013.414082 -2027.205475 -2039.653999 -1867.297357
6617      gdb_6618                 CC(C)(O)C1CCO1       3.41411    1.615030    1.441050   1.5360   70.58 -0.2501  0.0745  0.3246   980.1591  0.175620 -386.132006 -386.123179 -386.122235 -386.164899  33.315 -1831.661120 -1843.896918 -1855.159450 -1698.547009
6618      gdb_6619                 CC(C)(C1COC1)O       3.44001    1.519770    1.370970   3.3568   70.33 -0.2347  0.0564  0.2911  1006.8246  0.175196 -386.121973 -386.112947 -386.112002 -386.155163  33.639 -1825.365323 -1837.476246 -1848.738150 -1692.437581
6619      gdb_6620                  CC#CC#CC(=O)C       9.55961    0.641750    0.605910   4.1715   89.78 -0.2485 -0.0683  0.1802  1786.8499  0.103729 -345.383555 -345.375042 -345.374098 -345.417569  28.597 -1499.705094 -1506.807241 -1514.511797 -1407.663329
6620      gdb_6621                  CC#CC#CC(=O)N      10.65883    0.641030    0.606960   4.3981   84.80 -0.2435 -0.0486  0.1949  1752.0094  0.093207 -361.453549 -361.444026 -361.443082 -361.490803  30.437 -1395.022788 -1400.601971 -1407.713530 -1311.391526
6621      gdb_6622                   CC#CC#CC(C)C       7.31690    0.639460    0.605260   0.0579   96.74 -0.2252  0.0022  0.2274  1889.7411  0.151133 -310.641209 -310.631110 -310.630166 -310.678463  34.391 -1797.375911 -1807.037667 -1817.114207 -1680.881375
6622      gdb_6623                   CC#CC#CC(C)O       7.83354    0.634540    0.603250   2.0324   88.96 -0.2333 -0.0130  0.2203  1840.1603  0.127479 -346.562963 -346.553107 -346.552163 -346.599943  33.201 -1611.942609 -1619.979117 -1628.869664 -1508.391074
6623      gdb_6624                   CC#CCCC(=O)C       7.06988    0.690870    0.639230   2.7098   77.78 -0.2376 -0.0122  0.2254  1742.7302  0.149852 -347.810824 -347.800487 -347.799543 -347.849029  33.855 -1767.134997 -1776.646779 -1786.723318 -1650.981199
6624      gdb_6625                   CC#CCCC(=O)N       7.54270    0.693980    0.643820   3.5929   73.96 -0.2386  0.0304  0.2689  1697.1047  0.139570 -363.881897 -363.871614 -363.870669 -363.920745  33.583 -1663.129773 -1671.786260 -1681.269176 -1553.756837
6625      gdb_6626                   CC#CCNC(=O)C       5.54001    0.773210    0.726060   3.7599   75.28 -0.2392  0.0307  0.2700  1584.2357  0.139489 -363.876204 -363.865988 -363.865044 -363.915089  33.118 -1659.557365 -1668.255894 -1677.739438 -1550.207646
6626      gdb_6627                   CC#CCNC(=O)N       4.91483    0.824960    0.793420   3.5700   70.63 -0.2424  0.0421  0.2845  1469.5169  0.129597 -379.937339 -379.927778 -379.926834 -379.974298  32.344 -1549.315956 -1557.536324 -1566.426871 -1445.135029
6627      gdb_6628                   CC#CCOC(=O)C       7.01137    0.762070    0.696270   2.3353   71.45 -0.2553  0.0155  0.2708  1595.0278  0.126922 -383.753971 -383.744076 -383.743132 -383.791786  31.746 -1595.125995 -1603.137403 -1612.027950 -1491.842407
6628      gdb_6629                   CC#CCOC(=O)N       7.58004    0.762630    0.699140   2.7256   67.33 -0.2523  0.0345  0.2867  1557.6882  0.116739 -399.817952 -399.808441 -399.807497 -399.854937  31.350 -1486.670477 -1494.033668 -1502.331220 -1389.243430
6629      gdb_6630                    CC#CCCC(C)C       5.66203    0.672330    0.628850   0.1364   88.15 -0.2388  0.0644  0.3032  1864.7697  0.197499 -313.062367 -313.051537 -313.050593 -313.100213  37.344 -2060.971107 -2073.728365 -2086.176888 -1918.106133
6630      gdb_6631                    CC#CCCC(C)O       6.07477    0.672950    0.634850   1.5250   80.91 -0.2374  0.0649  0.3023  1804.8031  0.173973 -348.989540 -348.978981 -348.978036 -349.028872  36.124 -1878.938276 -1890.087856 -1901.349760 -1750.120718
6631      gdb_6632                    CC#CCOC(C)C       5.79004    0.727970    0.678150   0.7869   81.87 -0.2394  0.0443  0.2836  1729.4536  0.173198 -348.978327 -348.967710 -348.966766 -349.015936  35.867 -1871.902018 -1883.015202 -1894.277734 -1742.003262
6632      gdb_6633                  CC(=O)C#CCC#C       5.86247    0.807600    0.716140   3.4241   73.95 -0.2583 -0.0505  0.2077  1500.8748  0.103129 -345.355958 -345.346742 -345.345797 -345.392682  30.851 -1482.387729 -1489.048737 -1496.752665 -1392.046513
6633      gdb_6634                  CC(=O)C#CCC#N       6.01140    0.802060    0.713870   5.6227   68.84 -0.2714 -0.0646  0.2067  1475.4530  0.092808 -361.460774 -361.451934 -361.450990 -361.496842  28.816 -1399.556541 -1405.564312 -1412.675871 -1315.181053
6634      gdb_6635                  C#CCC#CC(=O)N       6.01601    0.817560    0.723650   4.0946   69.82 -0.2557 -0.0219  0.2338  1455.0039  0.092660 -361.426091 -361.416862 -361.415918 -361.462986  30.679 -1377.792646 -1383.556316 -1390.667876 -1293.936108
6635      gdb_6636                C(C#CC(=O)N)C#N       6.05527    0.818100    0.723930   0.4381   64.59 -0.2695 -0.0365  0.2330  1419.4336  0.082536 -377.532516 -377.523813 -377.522869 -377.567669  28.556 -1295.971120 -1301.175680 -1307.694243 -1217.398835
6636      gdb_6637                  CC(=O)C#CCC=O       6.42776    0.723570    0.676430   2.9157   70.32 -0.2627 -0.0585  0.2042  1580.6667  0.102946 -382.538056 -382.528837 -382.527893 -382.574352  29.784 -1459.980010 -1466.638508 -1474.343063 -1369.114196
6637      gdb_6638                C(C=O)C#CC(=O)N       6.72129    0.727350    0.682060   3.8170   66.14 -0.2592 -0.0420  0.2172  1537.5562  0.092535 -398.608330 -398.599143 -398.598199 -398.644761  29.586 -1355.473406 -1361.262804 -1368.374363 -1271.069680
6638      gdb_6639                  CC(=O)CC#CC#C       6.63864    0.815180    0.750100   1.9866   79.96 -0.2419 -0.0285  0.2134  1425.8212  0.103176 -345.371989 -345.363026 -345.362082 -345.406738  30.961 -1492.447325 -1499.267093 -1506.971649 -1400.866779
6639      gdb_6640                  CC(=O)CC#CC#N       8.56442    0.779390    0.720700   6.8055   72.88 -0.2715 -0.0420  0.2295  1462.8207  0.092745 -361.470717 -361.461993 -361.461049 -361.506098  28.791 -1405.795863 -1411.876425 -1418.987984 -1320.989276
6640      gdb_6641                  C#CC#CCC(=O)N       8.14016    0.789960    0.733980   4.0564   75.98 -0.2411 -0.0128  0.2283  1443.2022  0.092873 -361.440518 -361.431622 -361.430678 -361.475599  30.665 -1386.845718 -1392.818349 -1399.929908 -1301.850879
6641      gdb_6642                C(C#CC#N)C(=O)N       8.43227    0.790400    0.731550   7.8561   68.71 -0.2720 -0.0401  0.2319  1411.0830  0.082563 -377.540993 -377.532409 -377.531465 -377.576051  28.477 -1301.290514 -1306.569747 -1313.088310 -1222.658616
6642      gdb_6643                  CC(=O)CC#CC=O       8.50246    0.737060    0.683940   4.6788   69.92 -0.2640 -0.0614  0.2026  1550.4521  0.102761 -382.536847 -382.527463 -382.526519 -382.574133  29.864 -1459.221351 -1465.776310 -1473.480866 -1368.976772
6643      gdb_6644                C(C#CC=O)C(=O)N       8.40181    0.747430    0.693690   5.7288   66.07 -0.2636 -0.0589  0.2047  1496.4806  0.092576 -398.607276 -398.598040 -398.597095 -398.644025  29.561 -1354.812011 -1360.570661 -1367.681593 -1270.607834
6644      gdb_6645                   CC(=N)OCCC#C       7.16505    0.809990    0.737730   1.8012   72.18 -0.2683  0.0298  0.2981  1488.7223  0.139658 -363.839594 -363.830308 -363.829364 -363.874311  32.359 -1636.584260 -1645.866373 -1655.349917 -1524.619084
6645      gdb_6646                   CC(=N)OCCC#N       7.25082    0.807050    0.736210   2.9151   67.30 -0.2794  0.0171  0.2965  1459.5875  0.129306 -379.946180 -379.937252 -379.936308 -379.980716  30.330 -1554.863763 -1563.481344 -1572.371892 -1449.162382
6646      gdb_6647                   CC(=O)CCCC#C       6.99904    0.743070    0.682960   2.8836   74.73 -0.2469 -0.0124  0.2345  1604.5237  0.149864 -347.798946 -347.789099 -347.788155 -347.835228  33.750 -1759.681446 -1769.500706 -1779.577246 -1642.320947
6647      gdb_6648                   CC(=O)CCCC#N       7.10781    0.741080    0.682320   5.7950   69.72 -0.2579 -0.0227  0.2352  1572.8397  0.139714 -363.907330 -363.897876 -363.896931 -363.943333  31.606 -1679.089210 -1688.265901 -1697.748817 -1567.931010
6648      gdb_6649                   CC(=O)CNCC#N       6.40108    0.884100    0.831710   5.8770   66.17 -0.2452 -0.0309  0.2143  1343.9569  0.128614 -379.940314 -379.931144 -379.930200 -379.975496  30.823 -1551.182795 -1559.648519 -1568.539067 -1445.886785
6649      gdb_6650                   CC(=O)COCC#C       7.03931    0.826150    0.750160   3.7019   68.76 -0.2488 -0.0140  0.2348  1461.5721  0.125473 -383.703090 -383.693490 -383.692546 -383.738989  32.046 -1563.197710 -1571.394233 -1580.284780 -1458.711814
6650      gdb_6651                   CC(=O)COCC#N       7.12118    0.826260    0.751100   6.5149   63.74 -0.2608 -0.0256  0.2352  1430.0544  0.115192 -399.808043 -399.798794 -399.797849 -399.843929  30.002 -1480.452491 -1487.980089 -1496.277013 -1382.335811
6651      gdb_6652                   CC(=O)NCCC#C       6.80655    0.853830    0.808570   3.6243   71.95 -0.2461  0.0281  0.2742  1404.2788  0.139640 -363.868019 -363.858301 -363.857356 -363.904478  33.074 -1654.421203 -1663.432233 -1672.915149 -1543.549148
6652      gdb_6653                   CC(=O)NCCC#N       6.92652    0.864960    0.814390   5.9417   66.79 -0.2609  0.0138  0.2747  1361.6944  0.129399 -379.976204 -379.966889 -379.965945 -380.012014  31.010 -1573.704093 -1582.078828 -1590.969376 -1468.802159
6653      gdb_6654                   CC(=O)OCCC#C       7.44936    0.814400    0.744280   1.9138   67.88 -0.2698  0.0129  0.2827  1463.2970  0.127102 -383.747084 -383.737654 -383.736710 -383.783093  31.591 -1590.804341 -1599.107540 -1607.998088 -1486.387471
6654      gdb_6655                   CC(=O)OCCC#N       7.56364    0.811460    0.742970   4.5117   62.97 -0.2847  0.0004  0.2851  1433.8068  0.116828 -399.853856 -399.844824 -399.843880 -399.889384  29.522 -1509.200561 -1516.864328 -1525.161880 -1410.859233
6655      gdb_6656                   C#CCCCC(=O)N       6.94266    0.752250    0.696210   3.8804   71.14 -0.2481  0.0295  0.2777  1548.9588  0.139710 -363.869829 -363.860112 -363.859168 -363.905876  33.406 -1655.556995 -1664.568651 -1674.052195 -1544.426406
6656      gdb_6657                 C(CC#N)CC(=O)N       7.10076    0.750280    0.694420   6.8656   66.10 -0.2589  0.0184  0.2772  1518.1690  0.129520 -379.978385 -379.969039 -379.968095 -380.014276  31.277 -1575.072690 -1583.427973 -1592.318520 -1470.221584
6657      gdb_6658                 C(C#N)NCC(=O)N       6.37294    0.907350    0.850190   7.1401   62.58 -0.2470  0.0125  0.2595  1286.1100  0.118531 -396.012160 -396.003205 -396.002261 -396.046898  30.463 -1447.662635 -1455.374094 -1463.671645 -1348.465385
6658      gdb_6659                   C#CCOCC(=O)N       6.95694    0.836860    0.765240   4.3790   65.09 -0.2501  0.0171  0.2672  1409.2802  0.115495 -399.772440 -399.763124 -399.762180 -399.807993  31.594 -1458.111288 -1465.596843 -1473.894394 -1359.785648
6659      gdb_6660                 C(C#N)OCC(=O)N       7.02081    0.836960    0.766980   7.2456   60.10 -0.2619 -0.0009  0.2610  1377.4570  0.105215 -415.877507 -415.868543 -415.867599 -415.912950  29.556 -1375.437605 -1382.254862 -1389.959418 -1283.420312
6660      gdb_6661                   C#CCCNC(=O)N       7.09066    0.869830    0.816080   3.9336   67.81 -0.2486  0.0513  0.2999  1354.6021  0.129524 -379.929239 -379.920085 -379.919141 -379.963605  32.524 -1544.233133 -1552.708897 -1561.599445 -1438.425076
6661      gdb_6662                 C(CNC(=O)N)C#N       7.13296    0.880090    0.822460   6.6081   62.78 -0.2673  0.0356  0.3030  1313.1029  0.119394 -396.037806 -396.029104 -396.028160 -396.071705  30.359 -1463.755731 -1471.625949 -1479.923501 -1364.032001
6662      gdb_6663                   C#CCCOC(=O)N       7.75828    0.820850    0.749390   2.6475   63.93 -0.2680  0.0485  0.3164  1420.9430  0.116958 -399.811071 -399.802058 -399.801114 -399.845901  31.185 -1482.352588 -1490.028278 -1498.325830 -1383.573259
6663      gdb_6664                 C(COC(=O)N)C#N       7.89066    0.817940    0.748170   5.5083   59.04 -0.2825  0.0264  0.3089  1391.3475  0.106578 -415.918145 -415.909448 -415.908504 -415.952899  29.190 -1400.938315 -1407.923118 -1415.627674 -1308.488669
6664      gdb_6665           [O-]C(=O)C[NH2+]CC#C       6.01752    0.918230    0.865360   4.9146   63.67 -0.2549  0.0108  0.2657  1276.1686  0.117704 -399.786082 -399.777665 -399.776720 -399.819984  29.635 -1466.671766 -1474.721451 -1483.018375 -1367.310108
6665      gdb_6666                   CC(=N)OCCC=O       7.16369    0.751750    0.698890   1.5148   67.58 -0.2635 -0.0367  0.2267  1552.3414  0.139359 -401.015206 -401.005870 -401.004926 -401.050744  31.256 -1610.106518 -1619.356628 -1628.840172 -1498.400503
6666      gdb_6667                   CC(=O)CCCC=O       7.09363    0.691710    0.649820   3.8722   70.00 -0.2467 -0.0225  0.2242  1667.5008  0.149680 -384.976783 -384.966894 -384.965950 -385.013901  32.562 -1734.599911 -1744.392189 -1754.468728 -1617.507986
6667      gdb_6668                   CC(=O)CCNC=O       4.51959    0.956600    0.863790   3.3610   65.94 -0.2448 -0.0130  0.2318  1325.0541  0.139817 -401.049424 -401.039918 -401.038974 -401.085334  31.757 -1631.578621 -1640.722054 -1650.205598 -1520.106040
6668      gdb_6669                   CC(=O)CCOC=N       8.11544    0.733760    0.681400   1.8023   68.15 -0.2567 -0.0217  0.2350  1594.0486  0.139022 -401.017295 -401.007580 -401.006636 -401.054204  31.597 -1611.417384 -1620.429668 -1629.913212 -1500.571684
6669      gdb_6670                   CC(=O)CCOC=O       7.04507    0.752620    0.709620   3.6149   63.35 -0.2616 -0.0276  0.2339  1523.2379  0.126949 -420.920460 -420.911100 -420.910156 -420.956880  30.488 -1562.923489 -1571.269986 -1580.160533 -1458.508501
6670      gdb_6671                   CC(=O)CNCC=O       5.64882    0.837330    0.790660   4.5203   66.16 -0.2363 -0.0236  0.2127  1426.7900  0.138607 -401.012806 -401.003221 -401.002276 -401.048893  31.827 -1608.600496 -1617.694357 -1627.177273 -1497.238984
6671      gdb_6672                   CC(=O)COCC=O       7.87176    0.752210    0.695730   4.2802   63.28 -0.2525 -0.0316  0.2210  1541.3833  0.125169 -420.884567 -420.874875 -420.873931 -420.921261  31.069 -1540.400308 -1548.538472 -1557.429020 -1436.157258
6672      gdb_6673                   CC(=O)NCCC=O       6.47767    0.812740    0.773160   3.8405   67.06 -0.2473 -0.0249  0.2224  1444.2893  0.139605 -401.044791 -401.035108 -401.034164 -401.081561  31.854 -1628.671372 -1637.703736 -1647.187280 -1517.738448
6673      gdb_6674                   CC(=O)OCCC=O       7.48800    0.754660    0.703920   2.7282   63.24 -0.2605 -0.0330  0.2274  1527.0882  0.126907 -420.923125 -420.913680 -420.912736 -420.959689  30.451 -1564.595800 -1572.888959 -1581.779507 -1460.271174
6674      gdb_6675                 C(CC=O)CC(=O)N       7.10173    0.699720    0.660250   4.6108   66.40 -0.2472 -0.0205  0.2267  1611.3030  0.139618 -401.047840 -401.038091 -401.037147 -401.084536  32.187 -1630.584647 -1639.575595 -1649.059139 -1519.605287
6675      gdb_6676                 C(CNC=O)C(=O)N       4.72354    0.976160    0.851590   2.0381   62.35 -0.2480  0.0255  0.2734  1287.8394  0.129928 -417.120882 -417.111618 -417.110673 -417.156457  31.250 -1527.814988 -1536.221098 -1545.111018 -1422.509565
6676      gdb_6677                   NC(=O)CCOC=N       8.48220    0.741600    0.687790   2.7405   64.40 -0.2579  0.0208  0.2786  1543.4114  0.128639 -417.088921 -417.079171 -417.078227 -417.126732  31.369 -1507.759172 -1515.860314 -1524.750861 -1403.856860
6677      gdb_6678                 C(COC=O)C(=O)N       7.39000    0.761950    0.719870   4.7049   59.68 -0.2631  0.0081  0.2712  1469.6899  0.116784 -436.992034 -436.982784 -436.981840 -437.028458  30.164 -1459.232646 -1466.758989 -1475.056541 -1361.197543
6678      gdb_6679                 C(C=O)NCC(=O)N       5.49998    0.861360    0.813380   5.6204   62.50 -0.2379 -0.0208  0.2171  1363.2774  0.128451 -417.084419 -417.074967 -417.074022 -417.120236  31.503 -1504.934127 -1513.222266 -1522.112186 -1399.780561
6679      gdb_6680                 C(C=O)OCC(=O)N       5.79846    0.854010    0.791170   3.3685   58.95 -0.2536 -0.0429  0.2107  1361.1669  0.115868 -436.960450 -436.951347 -436.950403 -436.996123  30.411 -1439.413402 -1447.031989 -1455.329540 -1340.907039
6680      gdb_6681                 C(CNC(=O)N)C=O       6.82017    0.824670    0.777060   4.5672   62.92 -0.2439 -0.0205  0.2234  1397.0702  0.129360 -417.106056 -417.096856 -417.095912 -417.141257  31.368 -1518.511539 -1526.957810 -1535.848358 -1412.971428
6681      gdb_6682                 C(COC(=O)N)C=O       7.87859    0.759110    0.707680   3.4427   59.30 -0.2590 -0.0310  0.2280  1484.4916  0.116692 -436.987359 -436.978282 -436.977338 -437.023130  30.072 -1456.299042 -1463.933944 -1472.231495 -1357.854175
6682      gdb_6683           [O-]C(=O)CCNC=[NH2+]       7.65518    0.725160    0.687430  18.6915   90.78 -0.1521 -0.0755  0.0766  1549.8064  0.128928 -417.034102 -417.024885 -417.023941 -417.069396  31.632 -1473.359757 -1481.795360 -1490.685908 -1367.878004
6683      gdb_6684           [O-]C(=O)C[NH2+]CC=O       5.61409    0.869270    0.827200   3.5231   58.71 -0.2635 -0.0482  0.2153  1317.5612  0.117511 -436.963492 -436.955016 -436.954072 -436.998141  28.641 -1441.322285 -1449.334319 -1457.631871 -1342.173353
6684      gdb_6685                   CC(C)C#CCC#C       5.19886    0.748160    0.730500   0.7000   82.53 -0.2470  0.0405  0.2874  1616.3096  0.150539 -310.613675 -310.603803 -310.602859 -310.650603  34.603 -1780.098078 -1789.902279 -1799.978819 -1663.398975
6685      gdb_6686                   CC(C)C#CCC#N       4.34268    0.814300    0.772400   4.0072   77.26 -0.2668  0.0207  0.2874  1512.6241  0.140287 -326.721209 -326.711708 -326.710764 -326.758846  32.505 -1698.972460 -1708.120286 -1717.603830 -1589.095634
6686      gdb_6687                   CC(O)C#CCC#C       5.46603    0.742480    0.727950   1.7169   75.14 -0.2568  0.0272  0.2839  1569.6125  0.126940 -346.535585 -346.525959 -346.525015 -346.572427  33.387 -1594.762668 -1602.943503 -1611.834050 -1491.124536
6687      gdb_6688                   CC(O)C#CCC#N       4.51150    0.808610    0.770610   2.5281   69.87 -0.2753  0.0111  0.2863  1465.7955  0.116722 -362.642739 -362.633535 -362.632591 -362.678599  31.269 -1513.398596 -1520.955059 -1529.252611 -1415.521625
6688      gdb_6689                   CC(C)C#CCC=O       4.93578    0.743810    0.690530   2.7344   78.35 -0.2454 -0.0267  0.2188  1643.4581  0.150345 -347.795806 -347.785901 -347.784957 -347.832722  33.507 -1757.711067 -1767.493933 -1777.570472 -1640.748410
6689      gdb_6690                   CC(O)C#CCC=O       6.07669    0.688950    0.663160   2.1731   71.29 -0.2527 -0.0321  0.2206  1656.3325  0.126751 -383.717729 -383.708090 -383.707146 -383.754377  32.282 -1572.383814 -1580.555864 -1589.446412 -1468.367922
6690      gdb_6691                   CC(C)N=CNC=O       4.94994    0.906490    0.810870   1.9521   76.16 -0.2503 -0.0177  0.2326  1415.3180  0.152634 -381.158663 -381.149557 -381.148613 -381.192868  32.296 -1687.856138 -1698.139128 -1708.215667 -1568.576090
6691      gdb_6692                   CC(C)N=COC=O       6.96363    0.750520    0.711400   4.1372   72.30 -0.2742 -0.0226  0.2515  1569.6437  0.139054 -401.026321 -401.017093 -401.016149 -401.060834  31.661 -1617.081280 -1626.399162 -1635.882705 -1504.732069
6692      gdb_6693                   CC(C)CC#CC#C       6.59912    0.757770    0.705220   1.2633   90.39 -0.2399 -0.0094  0.2305  1597.3640  0.150827 -310.629236 -310.619712 -310.618768 -310.663543  34.485 -1789.862746 -1799.885320 -1809.961859 -1671.518941
6693      gdb_6694                   CC(C)CC#CC#N       6.59869    0.756250    0.704030   5.4070   83.05 -0.2823 -0.0367  0.2455  1566.3186  0.140747 -326.730318 -326.721205 -326.720261 -326.764489  32.128 -1704.688439 -1714.079739 -1723.563283 -1592.636667
6694      gdb_6695                   CC(O)CC#CC#C       6.77349    0.754720    0.703670   1.3787   82.78 -0.2418 -0.0137  0.2281  1541.9076  0.127363 -346.554037 -346.544786 -346.543842 -346.588162  33.221 -1606.341464 -1614.757615 -1623.648162 -1500.998390
6695      gdb_6696                   CC(O)CC#CC#N       7.21146    0.757470    0.707410   6.3619   76.06 -0.2771 -0.0362  0.2409  1522.5921  0.117059 -362.653537 -362.644638 -362.643694 -362.687592  30.985 -1520.174438 -1527.922292 -1536.219843 -1421.164813
6696      gdb_6697                   CN(C)CC#CC#N       7.31106    0.769530    0.720130   5.3143   79.87 -0.2374 -0.0447  0.1928  1518.1716  0.129266 -342.754385 -342.745511 -342.744567 -342.788228  30.883 -1571.186527 -1579.838621 -1588.729169 -1465.306306
6697      gdb_6698                   CC(C)CC#CC=O       6.62975    0.714740    0.668200   4.0536   80.29 -0.2627 -0.0573  0.2054  1660.5075  0.150635 -347.795412 -347.785605 -347.784661 -347.831835  33.236 -1757.463829 -1767.308190 -1777.384730 -1640.191809
6698      gdb_6699                   CC(O)CC#CC=O       7.30086    0.712780    0.670740   5.1854   73.34 -0.2598 -0.0541  0.2056  1617.8706  0.126987 -383.718989 -383.709395 -383.708451 -383.754915  32.101 -1573.174476 -1581.374763 -1590.265311 -1468.705522
6699      gdb_6700                   CN(C)CC#CC=O       7.28433    0.729870    0.684480   3.8713   77.48 -0.2303 -0.0602  0.1701  1607.0917  0.139215 -363.820561 -363.811058 -363.810114 -363.855880  31.972 -1624.640881 -1633.786825 -1643.270368 -1513.053466
6700      gdb_6701                    CC(C)CCCC#C       5.76135    0.713920    0.662540   0.8291   85.01 -0.2576  0.0585  0.3161  1731.9186  0.197546 -313.051443 -313.041133 -313.040189 -313.087072  37.213 -2054.116199 -2067.199761 -2079.648285 -1909.860037
6701      gdb_6702                    CC(C)CCCC#N       5.82037    0.712180    0.661450   4.2074   79.95 -0.3128  0.0378  0.3506  1699.6614  0.187412 -329.160522 -329.150596 -329.149652 -329.195974  35.062 -1973.960081 -1986.395427 -1998.250955 -1835.970225
6702      gdb_6703                    CC(C)CNCC#N       5.84635    0.761750    0.700460   4.2875   76.99 -0.2465  0.0232  0.2697  1605.6189  0.176019 -345.193629 -345.183813 -345.182869 -345.228985  34.328 -1846.130850 -1857.746042 -1869.008574 -1714.458127
6703      gdb_6704                    CC(C)COCC#C       5.80650    0.805670    0.739820   1.1465   78.60 -0.2550  0.0339  0.2889  1558.1450  0.173376 -348.964758 -348.954679 -348.953735 -349.000241  35.523 -1863.387348 -1874.838132 -1886.100664 -1732.154508
6704      gdb_6705                    CC(C)COCC#N       5.84217    0.805190    0.739800   4.4906   73.58 -0.2819  0.0107  0.2926  1527.2001  0.163122 -365.070819 -365.061103 -365.060159 -365.106168  33.465 -1781.337409 -1792.126798 -1802.796334 -1656.397857
6705      gdb_6706                    CC(C)OCCC#C       6.05233    0.774040    0.716920   1.1418   78.46 -0.2536  0.0557  0.3093  1597.2075  0.173475 -348.973118 -348.963030 -348.962086 -349.008810  35.671 -1868.633323 -1880.078460 -1891.340991 -1737.531633
6706      gdb_6707                    CC(C)OCCC#N       6.11831    0.771960    0.715380   4.0254   73.50 -0.2691  0.0340  0.3031  1566.5869  0.163215 -365.081397 -365.071668 -365.070724 -365.116942  33.596 -1787.975199 -1798.756431 -1809.425967 -1663.158639
6707      gdb_6708                    CC(O)CCCC#C       6.15373    0.719820    0.671100   1.9016   77.88 -0.2565  0.0578  0.3143  1670.8473  0.173950 -348.978071 -348.968018 -348.967074 -349.013421  36.041 -1871.741375 -1883.208475 -1894.471006 -1740.425077
6708      gdb_6709                    CC(O)CCCC#N       6.23027    0.718480    0.670390   5.1811   72.87 -0.2768  0.0379  0.3147  1638.0470  0.163847 -365.087026 -365.077380 -365.076436 -365.122145  33.866 -1791.507447 -1802.340762 -1813.010298 -1666.423568
6709      gdb_6710                    CC(O)CNCC#N       5.71911    0.828430    0.786000   5.4128   69.45 -0.2413  0.0262  0.2675  1441.6413  0.152724 -381.119559 -381.110126 -381.109182 -381.154554  33.024 -1663.318026 -1673.395821 -1683.472360 -1544.533710
6710      gdb_6711                    CC(O)COCC#C       5.98698    0.802250    0.736850   1.6580   71.20 -0.2596  0.0294  0.2890  1504.7286  0.149850 -384.888575 -384.878740 -384.877796 -384.923821  34.362 -1679.248597 -1689.074760 -1699.151300 -1560.981976
6711      gdb_6712                    CC(O)COCC#N       4.39204    0.903850    0.892240   3.8645   65.93 -0.2737  0.0015  0.2752  1331.9930  0.140057 -400.996221 -400.986958 -400.986014 -401.031049  31.936 -1598.193259 -1607.489178 -1616.972721 -1486.041713
6712      gdb_6713                    CC(C)CCCC=O       5.80860    0.668820    0.629110   2.8415   80.28 -0.2475 -0.0186  0.2289  1798.7261  0.197421 -350.229050 -350.218726 -350.217782 -350.265435  35.986 -2028.890337 -2041.964487 -2054.413010 -1884.852548
6713      gdb_6714                    CC(C)CCNC=O       4.48990    0.836400    0.758570   3.6950   76.87 -0.2491  0.0345  0.2836  1540.3030  0.187600 -366.301438 -366.291457 -366.290513 -366.337516  35.037 -1925.710287 -1938.110492 -1949.966020 -1787.857227
6714      gdb_6715                    CC(C)CCOC=O       5.40268    0.743610    0.706620   4.2827   73.43 -0.2761  0.0105  0.2867  1620.8108  0.174726 -386.173091 -386.163255 -386.162311 -386.209040  33.935 -1857.442328 -1869.044969 -1880.307501 -1726.245884
6715      gdb_6716                    CC(C)COCC=O       6.33726    0.735330    0.684360   2.8527   73.17 -0.2565 -0.0273  0.2292  1644.5935  0.172986 -386.145842 -386.135637 -386.134693 -386.182205  34.562 -1840.343335 -1851.714426 -1862.976957 -1709.406680
6716      gdb_6717                    CC(C)OCCC=O       6.07435    0.724300    0.676470   2.9733   73.79 -0.2513 -0.0242  0.2272  1663.2954  0.173237 -386.149290 -386.139151 -386.138207 -386.185758  34.532 -1842.506986 -1853.919492 -1865.182024 -1711.636219
6717      gdb_6718                    CC(O)CCCC=O       6.30961    0.671520    0.634470   3.4669   73.18 -0.2467 -0.0182  0.2285  1738.8044  0.173915 -386.155870 -386.145835 -386.144891 -386.191879  34.781 -1846.635995 -1858.113762 -1869.376294 -1715.477202
6718      gdb_6719                    CC(O)CCNC=O       4.41271    0.897720    0.799700   3.6886   69.10 -0.2487  0.0322  0.2808  1426.7324  0.163952 -402.228349 -402.218602 -402.217658 -402.263866  34.002 -1743.513049 -1754.282358 -1764.951894 -1618.422895
6719      gdb_6720                    CC(O)CCOC=N       6.84493    0.715850    0.671340   2.6341   71.36 -0.2580  0.0252  0.2832  1656.9915  0.163216 -402.196441 -402.186539 -402.185595 -402.232860  33.820 -1723.490492 -1734.162537 -1744.832073 -1598.966351
6720      gdb_6721                    CC(O)CCOC=O       5.81246    0.746640    0.713390   4.0008   66.35 -0.2744  0.0108  0.2852  1563.7283  0.151217 -422.100121 -422.090597 -422.089653 -422.135726  32.696 -1675.319763 -1685.340454 -1695.416994 -1557.022394
6721      gdb_6722                    CC(O)COCC=O       6.58322    0.729710    0.680480   2.3075   65.85 -0.2588 -0.0305  0.2283  1591.9806  0.149447 -422.069408 -422.059452 -422.058508 -422.105535  33.404 -1656.047079 -1665.796687 -1675.873226 -1538.077270
6722      gdb_6723            C[NH+]=CNCC([O-])=O       7.13664    0.779730    0.735900   7.4516   68.28 -0.2332  0.0073  0.2405  1500.8157  0.129664 -417.096560 -417.087563 -417.086619 -417.131619  30.276 -1512.552714 -1521.126369 -1530.016917 -1406.923496
6723      gdb_6724                   CC(=O)COC=NC       5.56704    0.947570    0.856190   4.3079   70.28 -0.2406 -0.0270  0.2136  1365.2259  0.138416 -401.008601 -400.999100 -400.998156 -401.043780  31.998 -1605.961821 -1615.108392 -1624.591936 -1494.030531
6724      gdb_6725                   CN=COCC(=O)N       5.78466    0.965330    0.860150   4.9727   66.74 -0.2381  0.0091  0.2472  1317.6493  0.128447 -417.079143 -417.069881 -417.068936 -417.114159  31.559 -1501.623389 -1510.030755 -1518.920675 -1395.967189
6725      gdb_6726            NC=[NH+]CCC([O-])=O       4.02345    1.225340    0.982090   8.4577   65.99 -0.2261  0.0118  0.2378  1140.5843  0.130057 -417.071750 -417.063379 -417.062435 -417.105068  29.963 -1496.984215 -1505.950691 -1514.841239 -1390.262505
6726      gdb_6727                    CC(C)COC=NC       6.46703    0.744400    0.698680   2.7327   80.85 -0.2455  0.0276  0.2731  1691.0948  0.185874 -366.267864 -366.257560 -366.256616 -366.304176  35.580 -1904.642300 -1916.839820 -1928.695347 -1766.936077
6727      gdb_6728                    CN=COCC(C)O       4.96546    0.814930    0.787920   1.7161   72.87 -0.2452  0.0259  0.2712  1514.7629  0.162435 -402.191608 -402.181674 -402.180730 -402.227245  34.361 -1720.457741 -1731.109706 -1741.779241 -1595.442888
6728      gdb_6729                   CC(=O)CC#CCO       7.24524    0.713290    0.670550   1.4808   71.02 -0.2421 -0.0139  0.2282  1642.6127  0.126325 -383.720626 -383.710640 -383.709695 -383.758488  32.541 -1574.201708 -1582.156012 -1591.045932 -1470.947612
6729      gdb_6730                   CCC#CCC(=O)C       5.46107    0.806770    0.722720   2.2758   77.92 -0.2390 -0.0111  0.2279  1595.3131  0.149980 -347.806250 -347.796026 -347.795082 -347.846095  33.781 -1764.264771 -1773.847461 -1783.924001 -1649.140088
6730      gdb_6731                   CCC#CCC(=O)N       5.57130    0.809620    0.727470   3.1693   74.00 -0.2386  0.0297  0.2682  1551.4232  0.139901 -363.876143 -363.866150 -363.865205 -363.914812  33.420 -1659.519087 -1668.357551 -1677.840467 -1550.033826
6731      gdb_6732                 C(C#CCO)C(=O)N       6.49660    0.730160    0.694360   2.1294   67.02 -0.2400  0.0261  0.2661  1572.6991  0.116335 -399.790563 -399.780833 -399.779889 -399.828119  32.100 -1469.483633 -1476.709400 -1485.006951 -1372.414894
6732      gdb_6733           [NH3+]CC#CCC([O-])=O       2.77431    0.745050    0.589140   1.7250   72.36 -0.2359 -0.0456  0.1903  1801.5819  0.108739 -399.803754 -399.790444 -399.789500 -399.848588  38.699 -1477.761105 -1482.740389 -1491.037940 -1385.259375
6733      gdb_6734                    CC(C)CC#CCO       5.27890    0.708410    0.678970   1.2012   81.13 -0.2412  0.0371  0.2783  1723.5303  0.174199 -348.978111 -348.967712 -348.966768 -349.015422  35.906 -1871.766476 -1883.016457 -1894.278989 -1741.680722
6734      gdb_6735                    CC(O)CC#CCO       6.10889    0.697350    0.658740   1.2913   74.09 -0.2397  0.0364  0.2761  1706.0184  0.150538 -384.901756 -384.891557 -384.890613 -384.938657  34.786 -1687.519793 -1697.117543 -1707.194083 -1570.291699
6735      gdb_6736                    CCC#CCC(C)C       5.82442    0.702190    0.651950   0.1392   88.43 -0.2392  0.0578  0.2970  1822.6473  0.197989 -313.063280 -313.052726 -313.051782 -313.099980  37.129 -2061.544023 -2074.474473 -2086.922997 -1917.959923
6736      gdb_6737                    CCC#CCC(C)O       5.49242    0.708910    0.668430   1.4705   80.70 -0.2400  0.0571  0.2971  1738.7783  0.174456 -348.988615 -348.978301 -348.977356 -349.026170  35.926 -1878.357830 -1889.661150 -1900.923054 -1748.425189
6737      gdb_6738                   CCN=CNC(=O)C       5.66659    0.877460    0.770670   1.8634   75.74 -0.2440 -0.0085  0.2355  1483.2045  0.152204 -381.167185 -381.157667 -381.156723 -381.202611  32.697 -1693.203770 -1703.228226 -1713.304765 -1574.689910
6738      gdb_6739                   CCN=CNC(=O)N       5.80086    0.888000    0.778070   2.5429   71.79 -0.2392  0.0108  0.2500  1436.2351  0.142014 -397.229904 -397.220840 -397.219896 -397.264029  32.283 -1583.956335 -1593.376500 -1602.860044 -1471.003460
6739      gdb_6740                   CCN=COC(=O)C       5.73193    0.918260    0.803230   0.1336   70.14 -0.2548 -0.0150  0.2398  1420.1048  0.139285 -401.038814 -401.029475 -401.028531 -401.073908  31.696 -1624.920750 -1634.168978 -1643.652521 -1512.936122
6740      gdb_6741                   CCN=COC(=O)N       5.83991    0.932800    0.812460   1.3891   66.14 -0.2515  0.0107  0.2622  1371.4428  0.128934 -417.105021 -417.095889 -417.094944 -417.139491  31.454 -1517.862067 -1526.351009 -1535.240929 -1411.863247
6741      gdb_6742            CNC=[NH+]CC([O-])=O       7.13565    0.779780    0.735950   7.4515   68.28 -0.2331  0.0073  0.2405  1500.7405  0.129663 -417.096561 -417.087564 -417.086620 -417.131620  30.276 -1512.553341 -1521.126997 -1530.017544 -1406.924124
6742      gdb_6743                   CC(=O)CN=COC       5.78399    0.927730    0.833550   2.5671   70.09 -0.2388 -0.0134  0.2254  1382.5982  0.138398 -401.008246 -400.998497 -400.997553 -401.044207  32.108 -1605.739055 -1614.730004 -1624.213548 -1494.298477
6743      gdb_6744                   COC=NCC(=O)N       5.75728    0.945950    0.847360   2.0293   66.19 -0.2393  0.0113  0.2506  1329.6145  0.128590 -417.079368 -417.069860 -417.068916 -417.115296  31.541 -1501.764579 -1510.017577 -1518.908125 -1396.680667
6744      gdb_6745                    CCN=COC(C)C       4.74217    0.843350    0.795780   2.8140   80.19 -0.2404  0.0331  0.2734  1552.4391  0.185864 -366.270829 -366.260721 -366.259776 -366.306371  35.749 -1906.502864 -1918.823376 -1930.678276 -1768.313459
6745      gdb_6746                    CC(C)CN=COC       5.71841    0.779910    0.732570   2.7115   80.48 -0.2468  0.0232  0.2701  1623.2417  0.185914 -366.265115 -366.254779 -366.253834 -366.301283  35.572 -1902.917277 -1915.094717 -1926.949617 -1765.120694
6746      gdb_6747                    COC=NCC(C)O       4.77700    0.923370    0.817500   1.9750   72.09 -0.2335  0.0264  0.2599  1430.5375  0.162396 -402.187243 -402.177103 -402.176159 -402.223014  34.558 -1717.718664 -1728.241362 -1738.910898 -1592.787897
6747      gdb_6748                   CC(=O)C#CCCO       7.14910    0.666140    0.616340   2.3081   72.70 -0.2546 -0.0459  0.2087  1740.2368  0.127284 -383.727345 -383.717606 -383.716662 -383.763558  32.142 -1578.417941 -1586.527240 -1595.417787 -1474.129083
6748      gdb_6749                   CCCC#CC(=O)C       6.89153    0.668500    0.618680   3.5253   80.43 -0.2516 -0.0432  0.2084  1816.3833  0.150648 -347.807328 -347.797322 -347.796378 -347.844207  33.454 -1764.941226 -1774.660713 -1784.737252 -1647.955351
6749      gdb_6750                   CCCC#CC(=O)N       7.22217    0.673070    0.622810   3.8941   76.27 -0.2486 -0.0143  0.2343  1770.0135  0.140193 -363.877388 -363.867390 -363.866446 -363.915195  33.247 -1660.300335 -1669.135662 -1678.619205 -1550.274162
6750      gdb_6751           C[NH2+]CC#CC([O-])=O       7.55655    0.684820    0.636380   5.2010   69.08 -0.2453 -0.0401  0.2052  1688.2701  0.117438 -399.784063 -399.774995 -399.774051 -399.819651  30.250 -1465.404825 -1473.046002 -1481.343554 -1367.101148
6751      gdb_6752                   CC(=O)C#CCOC       7.37051    0.687760    0.636580   4.3917   74.02 -0.2577 -0.0485  0.2092  1727.9894  0.126607 -383.712587 -383.702864 -383.701920 -383.748852  31.656 -1569.157163 -1577.276502 -1586.167049 -1464.900935
6752      gdb_6753                   COCC#CC(=O)N       7.78183    0.691690    0.640370   4.9390   69.84 -0.2562 -0.0197  0.2365  1684.1020  0.116136 -399.782423 -399.772686 -399.771742 -399.819004  31.487 -1464.375710 -1471.597084 -1479.894635 -1366.695149
6753      gdb_6754                 C(CO)C#CC(=O)N       7.50477    0.670750    0.620470   2.5183   68.54 -0.2518 -0.0168  0.2351  1693.9304  0.116679 -399.797630 -399.787774 -399.786829 -399.834912  31.994 -1473.918240 -1481.064940 -1489.361864 -1376.677562
6754      gdb_6755           [NH3+]CCC#CC([O-])=O       4.27296    1.168570    0.945650   7.5445   66.43 -0.2619 -0.0248  0.2371  1172.6119  0.118944 -399.792041 -399.783546 -399.782601 -399.825855  29.515 -1470.411092 -1478.411832 -1486.708756 -1370.994213
6755      gdb_6756                    CC(C)C#CCCO       5.96890    0.654810    0.612050   1.4475   81.15 -0.2422  0.0592  0.3014  1852.0058  0.174602 -348.983212 -348.972768 -348.971824 -349.020575  35.889 -1874.967399 -1886.189143 -1897.451674 -1744.914276
6756      gdb_6757                    CC(O)C#CCCO       6.36195    0.647300    0.609300   0.8631   73.85 -0.2516  0.0407  0.2923  1807.4217  0.150994 -384.905817 -384.895623 -384.894678 -384.942643  34.701 -1690.068107 -1699.668995 -1709.744907 -1572.792950
6757      gdb_6758                    CCCC#CC(C)C       5.72677    0.662070    0.615380   0.1753   88.89 -0.2389  0.0623  0.3012  1922.9043  0.198067 -313.062820 -313.052193 -313.051249 -313.099956  37.153 -2061.255368 -2074.140011 -2086.588534 -1917.944863
6758      gdb_6759                    CCCC#CC(C)O       6.24414    0.642040    0.612440   1.8286   81.57 -0.2475  0.0424  0.2899  1891.6453  0.174466 -348.985492 -348.975108 -348.974164 -349.022366  35.964 -1876.398120 -1887.657514 -1898.920045 -1746.038145
6759      gdb_6760                    CC(C)C#CCOC       5.47150    0.697250    0.657060   0.8781   82.38 -0.2414  0.0402  0.2816  1794.5699  0.174002 -348.970049 -348.959624 -348.958679 -349.007951  35.372 -1866.707498 -1877.941164 -1889.203068 -1736.992603
6760      gdb_6761                    COCC#CC(C)O       6.55926    0.666650    0.630140   2.6331   75.16 -0.2519  0.0312  0.2831  1794.8172  0.150400 -384.892061 -384.881897 -384.880953 -384.928702  34.196 -1681.436093 -1691.055806 -1701.132346 -1564.044847
6761      gdb_6762                    CCOC=NC(C)C       6.27145    0.722040    0.687510   2.7743   81.76 -0.2450  0.0265  0.2715  1741.1343  0.185699 -366.272706 -366.262401 -366.261457 -366.308916  35.746 -1907.680698 -1919.877591 -1931.733118 -1769.910470
6762      gdb_6763                    CC(=O)CCCCO       7.25167    0.641530    0.600260   1.2196   72.53 -0.2428 -0.0082  0.2346  1824.4937  0.173815 -386.163111 -386.152722 -386.151778 -386.200111  35.024 -1851.179788 -1862.435417 -1873.697948 -1720.642856
6763      gdb_6764                    CC(=O)COCCO       3.26028    1.455750    1.136020   2.9320   65.78 -0.2403 -0.0378  0.2025  1083.6533  0.151769 -422.077472 -422.068364 -422.067419 -422.112062  32.035 -1661.107312 -1671.389047 -1681.464959 -1542.173021
6764      gdb_6765                    CC(=O)NCCCO       5.94420    0.713720    0.690210   2.9941   70.01 -0.2416  0.0375  0.2791  1648.5075  0.163644 -402.231056 -402.220805 -402.219861 -402.268708  34.246 -1745.211716 -1755.664760 -1766.334296 -1621.461293
6765      gdb_6766                    CC(=O)OCCCO       7.28262    0.706690    0.654660   1.2169   65.85 -0.2668  0.0183  0.2852  1665.0118  0.151074 -422.110686 -422.100708 -422.099764 -422.147328  32.921 -1681.949396 -1691.685198 -1701.761737 -1564.302753
6766      gdb_6767                    CCCCCC(=O)C       6.99289    0.644470    0.603180   2.5125   79.84 -0.2411 -0.0067  0.2343  1899.8104  0.197116 -350.243088 -350.232447 -350.231503 -350.280639  36.322 -2037.699308 -2050.574538 -2063.023061 -1894.393195
6767      gdb_6768                    CCCCCC(=O)N       7.14391    0.650030    0.611550   3.3671   76.28 -0.2425  0.0362  0.2788  1842.9776  0.187074 -366.313858 -366.303407 -366.302463 -366.350902  35.934 -1933.503949 -1945.609225 -1957.464752 -1796.257063
6768      gdb_6769                    CCCCNC(=O)C       5.64837    0.722570    0.702590   3.4518   77.23 -0.2396  0.0390  0.2786  1704.4600  0.187087 -366.311680 -366.301235 -366.300291 -366.349311  35.527 -1932.137234 -1944.246275 -1956.101803 -1795.258696
6769      gdb_6770                    CCCCNC(=O)N       6.56752    0.697350    0.664740   3.5525   73.41 -0.2416  0.0608  0.3024  1724.2652  0.176892 -382.372684 -382.362739 -382.361795 -382.408833  34.962 -1821.813622 -1833.347237 -1844.609769 -1690.382489
6770      gdb_6771                    CCCCOC(=O)C       7.02246    0.709610    0.657590   1.9997   73.14 -0.2646  0.0203  0.2849  1737.1595  0.174494 -386.191656 -386.181460 -386.180516 -386.228541  34.198 -1869.092032 -1880.468770 -1891.731302 -1738.482937
6771      gdb_6772                    CCCCOC(=O)N       7.40822    0.712630    0.660890   2.4258   69.23 -0.2637  0.0598  0.3235  1694.0018  0.164357 -402.255561 -402.245782 -402.244838 -402.291434  33.762 -1760.588824 -1771.338053 -1782.007588 -1635.722063
6772      gdb_6773            CCC[NH2+]CC([O-])=O       4.85772    0.828760    0.802390   5.3928   68.55 -0.2473  0.0219  0.2692  1478.5416  0.165217 -402.234319 -402.225131 -402.224186 -402.269336  32.216 -1747.259277 -1758.379364 -1769.048272 -1621.855369
6773      gdb_6774                    CCCOCC(=O)C       5.79033    0.776270    0.717860   2.9148   72.92 -0.2427 -0.0103  0.2324  1609.1001  0.173343 -386.155547 -386.145264 -386.144320 -386.192925  34.658 -1846.433310 -1857.755455 -1869.017986 -1716.133576
6774      gdb_6775                    CCCOCC(=O)N       7.42460    0.721540    0.672330   4.0499   70.05 -0.2450  0.0286  0.2737  1676.3849  0.162959 -402.223806 -402.213673 -402.212729 -402.260531  34.252 -1740.662275 -1751.189366 -1761.858902 -1616.330152
6775      gdb_6776            CC[NH2+]CCC([O-])=O       4.72283    0.954120    0.834860   6.2790   69.30 -0.2471  0.0296  0.2767  1378.2999  0.165585 -402.238384 -402.229439 -402.228495 -402.272697  31.751 -1749.810102 -1761.082673 -1771.752209 -1623.964427
6776      gdb_6777                    CCOCCC(=O)C       7.17518    0.703500    0.653660   1.6842   73.41 -0.2459 -0.0112  0.2347  1740.1457  0.173289 -386.161004 -386.150658 -386.149714 -386.197914  34.639 -1849.857626 -1861.140238 -1872.402770 -1719.264218
6777      gdb_6778                    CCOCCC(=O)N       7.47448    0.709930    0.659440   2.5774   69.69 -0.2467  0.0323  0.2790  1688.8154  0.162961 -402.232238 -402.221922 -402.220978 -402.269877  34.384 -1745.953431 -1756.365688 -1767.035224 -1622.194851
6778      gdb_6779            C[NH2+]CCCC([O-])=O       3.58374    1.191910    0.949900   6.5550   69.01 -0.2368  0.0358  0.2726  1232.8148  0.165914 -402.234433 -402.225574 -402.224630 -402.268552  31.512 -1747.330813 -1758.657351 -1769.326886 -1621.363402
6779      gdb_6780                    CC(=O)CCCOC       7.40837    0.672650    0.628660   3.5344   73.42 -0.2446 -0.0094  0.2352  1784.9540  0.173409 -386.155353 -386.144985 -386.144040 -386.192475  34.508 -1846.311573 -1857.580380 -1868.842284 -1715.851197
6780      gdb_6781                    COCCCC(=O)N       7.56077    0.678900    0.637790   4.3099   69.82 -0.2455  0.0340  0.2795  1728.9296  0.163204 -402.226159 -402.215887 -402.214943 -402.263222  34.179 -1742.138804 -1752.578671 -1763.248207 -1618.018779
6781      gdb_6782                    CC(=O)NCCOC       4.69160    0.893210    0.793710   3.5852   70.77 -0.2392  0.0392  0.2784  1463.3249  0.163550 -402.226850 -402.216844 -402.215900 -402.263611  33.514 -1742.572413 -1753.179197 -1763.848733 -1618.262880
6782      gdb_6783                    COCCNC(=O)N       5.30488    0.867580    0.769370   3.8505   66.79 -0.2407  0.0618  0.3025  1460.3443  0.153342 -418.287970 -418.278458 -418.277514 -418.323415  32.954 -1632.321591 -1642.349185 -1652.425725 -1513.563631
6783      gdb_6784                    CC(=O)OCCOC       5.12176    0.880620    0.796470   2.5875   66.44 -0.2601  0.0197  0.2798  1453.8538  0.150715 -422.102771 -422.092958 -422.092014 -422.139335  32.308 -1676.982662 -1686.822003 -1696.898543 -1559.287074
6784      gdb_6785                    COCCOC(=O)N       5.53393    0.875830    0.793650   2.6367   62.59 -0.2588  0.0583  0.3171  1424.5088  0.140591 -438.166812 -438.157420 -438.156476 -438.202632  31.831 -1568.564795 -1577.779137 -1587.262680 -1456.779714
6785      gdb_6786                  C(CCO)CC(=O)N       7.45046    0.646910    0.607220   2.1901   68.91 -0.2443  0.0347  0.2790  1769.5945  0.163651 -402.234027 -402.223783 -402.222839 -402.270966  34.678 -1747.076045 -1757.533482 -1768.203018 -1622.878209
6786      gdb_6787                  C(COCC(=O)N)O       3.61004    1.395410    1.098560   4.3820   62.69 -0.2345  0.0046  0.2391  1075.7801  0.141637 -438.152682 -438.143822 -438.142878 -438.187040  31.354 -1559.698092 -1569.246269 -1578.729813 -1446.995593
6787      gdb_6788                  C(CNC(=O)N)CO       6.98445    0.690050    0.654220   2.5595   66.11 -0.2434  0.0596  0.3030  1663.4015  0.153426 -418.292213 -418.282464 -418.281520 -418.328205  33.692 -1634.984112 -1644.862986 -1654.939526 -1516.569399
6788      gdb_6789                  C(CO)COC(=O)N       7.69741    0.709570    0.657810   1.2513   61.94 -0.2657  0.0582  0.3239  1622.0677  0.140879 -438.174716 -438.165127 -438.164183 -438.210452  32.507 -1573.524626 -1582.615349 -1592.098892 -1461.686834
6789      gdb_6790            [NH3+]CCCCC([O-])=O       3.23437    1.350670    1.047310   6.9373   68.02 -0.2354  0.0387  0.2741  1139.6621  0.166706 -402.237795 -402.229107 -402.228163 -402.271817  31.467 -1749.440499 -1760.874340 -1771.543876 -1623.412219
6790      gdb_6791            NCC[NH2+]CC([O-])=O       4.88209    0.835680    0.806330   5.2312   64.80 -0.2466  0.0211  0.2676  1434.7554  0.154561 -418.274516 -418.265425 -418.264481 -418.309485  31.691 -1623.879085 -1634.170860 -1644.247400 -1504.822430
6791      gdb_6792            [NH3+]CCOCC([O-])=O       3.37401    1.433960    1.134800   6.4149   61.44 -0.2400  0.0326  0.2726  1053.8814  0.142077 -438.155443 -438.146992 -438.146048 -438.188992  30.242 -1561.430645 -1571.235473 -1580.719016 -1448.220491
6792      gdb_6793            OCC[NH2+]CC([O-])=O       5.73150    0.868670    0.831130   5.8594   61.50 -0.2454  0.0236  0.2690  1352.7002  0.142119 -438.156745 -438.147966 -438.147022 -438.191162  30.669 -1562.247661 -1571.846667 -1581.330210 -1449.582186
6793      gdb_6794                     CC(C)CCCCO       5.86789    0.621260    0.584460   1.3816   82.74 -0.2614  0.0810  0.3424  1961.3632  0.221400 -351.414727 -351.403828 -351.402884 -351.451348  38.513 -2145.061705 -2159.552143 -2173.186659 -1987.801047
6794      gdb_6795                     CC(C)COCCO       4.48233    0.865970    0.761020   2.1833   76.02 -0.2605  0.0746  0.3351  1548.6626  0.198009 -387.337527 -387.327184 -387.326240 -387.373646  36.430 -1960.284778 -1973.346378 -1985.794901 -1815.824048
6795      gdb_6796                     CC(C)OCCCO       5.96965    0.675730    0.633190   2.2754   76.35 -0.2471  0.0788  0.3259  1808.8003  0.197212 -387.335469 -387.324732 -387.323788 -387.372385  37.049 -1958.993364 -1971.807726 -1984.256249 -1815.032759
6796      gdb_6797                     CC(O)CCCCO       6.29173    0.624070    0.591000   0.0540   75.61 -0.2612  0.0727  0.3340  1896.3366  0.197986 -387.341625 -387.331063 -387.330119 -387.377718  37.261 -1962.856310 -1975.780485 -1988.229009 -1818.379265
6797      gdb_6798                     CC(O)COCCO       3.61500    1.211310    0.975360   2.8149   68.97 -0.2393  0.0634  0.3027  1234.8453  0.175131 -423.262650 -423.252951 -423.252007 -423.298348  34.524 -1776.965553 -1788.653536 -1799.916068 -1645.355581
6798      gdb_6799                     CCCCCC(C)C       5.69688    0.624540    0.587560   0.0898   90.06 -0.2959  0.0861  0.3820  2037.3770  0.244806 -315.494718 -315.483612 -315.482668 -315.531516  39.781 -2331.590011 -2347.728287 -2362.548795 -2161.325484
6799      gdb_6800                     CCCCCC(C)O       6.09480    0.627340    0.594220   1.3589   82.92 -0.2607  0.0739  0.3346  1972.2504  0.221395 -351.421494 -351.410726 -351.409782 -351.457730  38.531 -2149.308059 -2163.880700 -2177.515216 -1991.805810
6800      gdb_6801                     CCCCOC(C)C       5.79142    0.679070    0.636540   0.9504   83.65 -0.2453  0.0880  0.3333  1881.6635  0.220692 -351.416330 -351.405407 -351.404463 -351.453342  38.305 -2146.067602 -2160.542980 -2174.177495 -1989.052300
6801      gdb_6802                     CCCOCC(C)C       5.93659    0.701190    0.655750   0.7982   83.56 -0.2487  0.0879  0.3366  1834.1954  0.220905 -351.414863 -351.404003 -351.403059 -351.451352  38.130 -2145.147047 -2159.661957 -2173.296473 -1987.803557
6802      gdb_6803                     CCCOCC(C)O       6.16852    0.695610    0.651720   1.7693   76.17 -0.2544  0.0765  0.3309  1780.6561  0.197398 -387.338854 -387.328243 -387.327299 -387.375158  36.959 -1961.117482 -1974.010910 -1986.459433 -1816.772842
6803      gdb_6804                     CCOCCC(C)C       5.80517    0.680530    0.635460   0.9170   83.73 -0.2477  0.0839  0.3315  1874.3610  0.220922 -351.412762 -351.401913 -351.400969 -351.449417  38.088 -2143.828650 -2158.350463 -2171.984979 -1986.589328
6804      gdb_6805                     CCOCCC(C)O       6.22416    0.682810    0.642850   0.5302   76.53 -0.2464  0.0721  0.3186  1811.6047  0.197373 -387.339771 -387.329188 -387.328244 -387.376166  36.907 -1961.692908 -1974.603906 -1987.052429 -1817.405371
6805      gdb_6806                     CC(C)CCCOC       5.98070    0.651240    0.611200   0.9388   83.52 -0.2496  0.0843  0.3339  1919.5747  0.221086 -351.407679 -351.396826 -351.395882 -351.444251  37.980 -2140.639022 -2155.158325 -2168.792841 -1983.347616
6806      gdb_6807                     COCCCC(C)O       6.42249    0.654170    0.618150   2.3805   76.42 -0.2496  0.0715  0.3211  1856.0025  0.197593 -387.334199 -387.323661 -387.322717 -387.370339  36.750 -1958.196428 -1971.135663 -1983.584187 -1813.748876
6807      gdb_6808                     CC(C)OCCOC       6.10256    0.710060    0.662760   0.2039   76.91 -0.2479  0.0831  0.3311  1768.2593  0.196983 -387.327737 -387.317059 -387.316115 -387.364484  36.522 -1954.141465 -1966.992849 -1979.441372 -1810.074811
6808      gdb_6809                  CC1(C)CCC1C#C       2.89115    1.688400    1.414090   0.7184   80.97 -0.2514  0.0482  0.2996  1001.1946  0.175154 -311.837301 -311.828423 -311.827479 -311.870023  34.162 -1920.082786 -1932.287836 -1943.550368 -1787.373418
6809      gdb_6810                  CC1(C)CCC1C#N       2.89644    1.709400    1.428950   4.1302   75.53 -0.2977  0.0279  0.3256   973.6661  0.165030 -327.946306 -327.937803 -327.936859 -327.978863  31.999 -1839.880233 -1851.431419 -1862.100955 -1713.444700
6810      gdb_6811                  CC1(C)CNC1C#N       2.96685    1.722910    1.443880   4.6068   72.08 -0.2500  0.0149  0.2649   951.2765  0.153685 -343.982470 -343.974090 -343.973146 -344.014918  31.213 -1713.969297 -1724.708486 -1734.785026 -1593.842740
6811      gdb_6812                  CC1(C)COC1C#C       3.02447    1.717650    1.436700   1.9818   73.68 -0.2500  0.0205  0.2705   959.1716  0.151203 -347.754696 -347.745961 -347.745017 -347.787920  32.347 -1731.914172 -1742.431223 -1752.507763 -1612.634752
6812      gdb_6813                  CC1(C)COC1C#N       3.07573    1.749660    1.444520   4.4165   68.18 -0.2780  0.0002  0.2782   930.4054  0.140910 -363.860668 -363.852265 -363.851320 -363.893887  30.329 -1649.808385 -1659.644588 -1669.127504 -1536.903200
6813      gdb_6814                  CC1(C)OCC1C#C       3.13846    1.670630    1.431230   1.1603   73.55 -0.2477  0.0380  0.2858   960.5289  0.151062 -347.762881 -347.754137 -347.753192 -347.795804  32.608 -1737.050334 -1747.561737 -1757.637649 -1617.582033
6814      gdb_6815                  CC1(C)OCC1C#N       3.14395    1.693630    1.447260   2.8588   68.38 -0.2657  0.0163  0.2819   932.5865  0.140836 -363.870128 -363.861755 -363.860811 -363.902879  30.492 -1655.744620 -1665.599649 -1675.083192 -1542.545761
6815      gdb_6816                  CC1(N)CNC1C#N       3.00140    1.746340    1.453400   5.4837   68.92 -0.2475  0.0170  0.2645   925.8132  0.142713 -360.028268 -360.020034 -360.019090 -360.060499  30.879 -1594.103783 -1604.045408 -1613.528952 -1480.218430
6816      gdb_6817                  CC1(N)COC1C#N       3.05211    1.766010    1.463700   5.2486   65.11 -0.2595 -0.0007  0.2588   906.3042  0.129906 -379.906030 -379.897811 -379.896867 -379.938604  30.020 -1529.669277 -1538.731762 -1547.622309 -1422.736723
6817      gdb_6818                  CC1(O)CCC1C#C       2.96162    1.717360    1.430120   1.6927   73.90 -0.2505  0.0488  0.2993   956.1897  0.151352 -347.765928 -347.757237 -347.756293 -347.798498  33.127 -1738.962353 -1749.507015 -1759.583554 -1619.272542
6818      gdb_6819                  CC1(O)CCC1C#N       2.96230    1.741450    1.446630   4.4082   68.60 -0.2763  0.0279  0.3042   928.3930  0.141108 -363.874681 -363.866298 -363.865354 -363.907211  31.018 -1658.601668 -1668.450422 -1677.933966 -1545.264130
6819      gdb_6820                  CC1(O)CNC1C#N       3.07670    1.734570    1.443280   3.4452   65.34 -0.2551  0.0120  0.2671   910.0330  0.129998 -379.911012 -379.902907 -379.901963 -379.943203  30.066 -1532.795527 -1541.929548 -1550.820095 -1425.622637
6820      gdb_6821                  CC1(O)COC1C#C       3.12566    1.731420    1.436410   2.5216   66.83 -0.2480  0.0169  0.2648   917.6823  0.127526 -383.682268 -383.673843 -383.672899 -383.714866  31.249 -1550.131718 -1559.065563 -1567.956111 -1443.574414
6821      gdb_6822                  CC1(O)COC1C#N       3.13280    1.756330    1.451180   3.7986   61.61 -0.2756 -0.0054  0.2702   890.5595  0.117197 -399.787747 -399.779678 -399.778734 -399.820205  29.204 -1467.716568 -1475.984627 -1484.282178 -1367.448788
6822      gdb_6823                  CC1(C)CCC1C=O       2.77741    1.620400    1.372970   2.8847   75.64 -0.2421 -0.0240  0.2181  1018.8287  0.175267 -349.012657 -349.003821 -349.002877 -349.046102  32.879 -1893.444402 -1905.675180 -1916.937711 -1760.932699
6823      gdb_6824                  CC1(CCN1C=O)C       3.11573    1.588470    1.385460   4.3892   73.28 -0.2366  0.0321  0.2686   997.3978  0.164295 -365.086298 -365.077466 -365.076522 -365.120109  31.864 -1791.050621 -1802.394728 -1813.064264 -1665.145960
6824      gdb_6825                  CC1(C)COC1C=O       3.18503    1.704660    1.455280   3.7600   68.23 -0.2426 -0.0288  0.2138   941.6820  0.151254 -384.930666 -384.922037 -384.921093 -384.964109  31.038 -1705.661078 -1716.244018 -1726.320557 -1586.263058
6825      gdb_6826                  CC1(C)OCC1C=O       3.00910    1.597900    1.386130   1.2335   68.42 -0.2523 -0.0342  0.2181   979.1119  0.151030 -384.938094 -384.929328 -384.928384 -384.972108  31.394 -1710.322215 -1720.819186 -1730.895725 -1591.282503
6826      gdb_6827                  CC1(O)CCC1C=O       2.75726    1.861900    1.463320   1.6468   68.09 -0.2464 -0.0266  0.2198   930.1078  0.151381 -384.942583 -384.933998 -384.933054 -384.975647  31.744 -1713.139103 -1723.749653 -1733.826192 -1593.503257
6827      gdb_6828                  CC1(O)CNC1C=O       2.84403    1.791170    1.445950   1.7602   65.16 -0.2371 -0.0290  0.2081   923.3961  0.140191 -400.982214 -400.973743 -400.972799 -401.015287  30.961 -1589.403741 -1599.196646 -1608.680190 -1476.150917
6828      gdb_6829                  CC1(O)COC1C=O       3.18864    1.705380    1.473800   4.0118   61.61 -0.2467 -0.0314  0.2153   901.7877  0.127241 -420.857509 -420.849005 -420.848061 -420.890734  30.118 -1523.421170 -1532.304814 -1541.195362 -1417.001291
6829      gdb_6830                  CC1(COC1=NC)C       3.26238    1.537560    1.375280   1.9874   74.51 -0.2459  0.0364  0.2824  1028.9754  0.163745 -365.068235 -365.059022 -365.058078 -365.102105  32.635 -1779.715925 -1790.820952 -1801.490488 -1653.848288
6830      gdb_6831                  CN=C1OCC1(C)O       3.38104    1.553690    1.378210   0.9988   67.36 -0.2524  0.0230  0.2754   987.0951  0.139950 -400.992923 -400.983894 -400.982950 -401.026697  31.565 -1596.123735 -1605.566490 -1615.050034 -1483.310794
6831      gdb_6832                   CC1(C)CCC1CO       2.99509    1.413950    1.258430   1.3399   78.05 -0.2598  0.0766  0.3364  1109.5295  0.199066 -350.197246 -350.187882 -350.186938 -350.230704  35.399 -2008.933040 -2022.609599 -2035.058123 -1863.058533
6832      gdb_6833                   CC1(C)COC1CO       3.30813    1.457110    1.289990   2.7007   70.56 -0.2459  0.0628  0.3086  1050.5709  0.175795 -386.123187 -386.114201 -386.113257 -386.156619  33.266 -1826.127119 -1838.263143 -1849.525674 -1693.351234
6833      gdb_6834                   CC1(C)OCC1CO       3.24151    1.411130    1.274350   2.3791   70.78 -0.2389  0.0690  0.3079  1066.5314  0.174877 -386.124473 -386.115098 -386.114154 -386.158921  33.914 -1826.934095 -1838.826018 -1850.088550 -1694.795760
6834      gdb_6835                   CC1(O)CCC1CO       3.06609    1.437680    1.269600   2.1735   71.09 -0.2520  0.0732  0.3252  1062.2500  0.175339 -386.126390 -386.117245 -386.116301 -386.159686  34.325 -1828.137030 -1840.173280 -1851.435812 -1695.275804
6835      gdb_6836                   CC1(O)COC1CO       3.33035    1.454660    1.299450   3.5367   63.85 -0.2482  0.0540  0.3023  1012.0662  0.151945 -422.049506 -422.040684 -422.039740 -422.083009  32.270 -1643.558395 -1654.019598 -1664.096137 -1523.942002
6836      gdb_6837                   CCC1CCC1(C)C       2.95029    1.400020    1.246860   0.0838   85.13 -0.2751  0.0811  0.3562  1166.8771  0.222531 -314.277387 -314.267825 -314.266881 -314.310941  36.658 -2195.555472 -2210.885517 -2224.520033 -2036.626268
6837      gdb_6838                   CCC1CCC1(C)O       3.01471    1.422920    1.257760   1.2682   78.14 -0.2505  0.0763  0.3268  1119.8219  0.198832 -350.206833 -350.197495 -350.196551 -350.240206  35.574 -2014.948969 -2028.641843 -2041.090367 -1869.021124
6838      gdb_6839                   CCC1COC1(C)C       3.17352    1.391880    1.260920   1.7721   77.76 -0.2380  0.0795  0.3175  1126.3272  0.198354 -350.204559 -350.195027 -350.194083 -350.238635  35.194 -2013.522014 -2027.093151 -2039.541674 -1868.035307
6839      gdb_6840                   CCC1OCC1(C)C       3.15620    1.419970    1.280230   1.6929   78.21 -0.2395  0.0779  0.3174  1117.4602  0.198587 -350.201683 -350.192184 -350.191240 -350.235803  34.992 -2011.717298 -2025.309143 -2037.757666 -1866.258202
6840      gdb_6841                   CCC1OCC1(C)O       3.22365    1.440480    1.289700   2.3091   71.32 -0.2421  0.0658  0.3078  1071.2425  0.174867 -386.128971 -386.119737 -386.118793 -386.162682  33.927 -1829.756631 -1841.737032 -1852.999564 -1697.155821
6841      gdb_6842                   COC1CCC1(C)C       2.98514    1.531810    1.341660   0.9447   78.70 -0.2429  0.0860  0.3288  1078.8931  0.198440 -350.195464 -350.186016 -350.185072 -350.229117  35.132 -2007.814819 -2021.438667 -2033.887191 -1862.062676
6842      gdb_6843                   COC1CCC1(C)O       3.05101    1.555490    1.353330   1.0670   71.69 -0.2441  0.0794  0.3235  1033.4786  0.174726 -386.123944 -386.114712 -386.113768 -386.157453  34.069 -1826.602143 -1838.583800 -1849.846331 -1693.874577
6843      gdb_6844                   COC1COC1(C)C       3.21834    1.521170    1.356140   1.9768   71.54 -0.2421  0.0774  0.3195  1038.9334  0.174325 -386.120540 -386.111202 -386.110258 -386.154498  33.607 -1824.466102 -1836.381243 -1847.643775 -1692.020288
6844      gdb_6845                  CC1(CC=CCO1)C       3.22098    1.890080    1.638670   1.0937   75.75 -0.2402  0.0266  0.2667   908.8843  0.176874 -349.021378 -349.013320 -349.012376 -349.052980  31.816 -1898.916908 -1911.635887 -1922.898419 -1765.248705
6845      gdb_6846                  CC1(CCC=CC1)C       3.12035    1.784100    1.545690   0.1441   82.47 -0.2352  0.0332  0.2684   969.7418  0.201366 -313.099736 -313.091536 -313.090592 -313.131387  33.036 -2084.420491 -2098.828097 -2111.276621 -1937.668098
6846      gdb_6847                  CC1(CCN=CO1)C       3.33686    1.872200    1.652340   2.3900   71.47 -0.2432  0.0333  0.2765   888.1734  0.166018 -365.092258 -365.084349 -365.083404 -365.123972  30.575 -1794.790574 -1806.713873 -1817.382781 -1667.570027
6847      gdb_6848                  CC1(CN=COC1)C       3.31282    1.867640    1.646760   2.1422   70.87 -0.2442  0.0271  0.2713   886.3537  0.166322 -365.085086 -365.077147 -365.076203 -365.116762  30.428 -1790.290080 -1802.194553 -1812.864088 -1663.045687
6848      gdb_6849                  CC1(O)CCC=CC1       3.25444    1.840980    1.562100   1.2336   75.69 -0.2343  0.0345  0.2688   924.7099  0.177420 -349.029265 -349.021193 -349.020249 -349.060888  32.084 -1903.866071 -1916.576266 -1927.838797 -1770.211047
6849      gdb_6850                  CC1(O)COC=NC1       3.45752    1.922760    1.661080   3.2359   64.32 -0.2446  0.0281  0.2727   843.8949  0.142443 -401.011472 -401.003742 -401.002798 -401.043005  29.347 -1607.763399 -1618.021289 -1627.504832 -1493.544211
6850      gdb_6851                  CC1(CCCC=C1)C       3.14572    1.712700    1.500350   0.2377   83.58 -0.2357  0.0320  0.2677   994.7950  0.201514 -313.099667 -313.091434 -313.090490 -313.131493  33.025 -2084.377193 -2098.764091 -2111.212615 -1937.734614
6851      gdb_6852                  CC1(CCOC=N1)C       3.36183    1.811320    1.607480   1.9763   72.00 -0.2439  0.0302  0.2741   903.1208  0.166318 -365.088225 -365.080374 -365.079430 -365.119887  30.447 -1792.259830 -1804.219524 -1814.889060 -1665.006653
6852      gdb_6853                  CC1(COCC=C1)C       3.27474    1.786300    1.572880   1.1506   76.64 -0.2431  0.0232  0.2663   934.0840  0.177305 -349.017011 -349.008952 -349.008008 -349.048721  31.557 -1896.176576 -1908.894928 -1920.157460 -1762.576145
6853      gdb_6854                  CC1(C=CCCO1)C       3.25081    1.812820    1.595150   1.0541   76.86 -0.2419  0.0244  0.2663   931.7382  0.177117 -349.022119 -349.014048 -349.013104 -349.053862  31.779 -1899.381892 -1912.092714 -1923.355246 -1765.802168
6854      gdb_6855                  CC1(O)CCCC=C1       3.25755    1.765680    1.521280   1.2370   76.58 -0.2437  0.0162  0.2599   946.0208  0.177383 -349.028803 -349.020581 -349.019637 -349.060783  32.206 -1903.576162 -1916.192230 -1927.454762 -1770.145158
6855      gdb_6856                  CC1(O)COCC=C1       3.43347    1.830570    1.587750   1.8576   69.29 -0.2422  0.0115  0.2537   887.0769  0.153879 -384.946266 -384.938535 -384.937591 -384.977752  30.212 -1715.450219 -1726.596661 -1736.673201 -1594.824164
6856      gdb_6857                   CC1(CCCCC1)C       2.97880    1.673510    1.471290   0.0940   84.25 -0.2845  0.0757  0.3602  1034.7208  0.225190 -314.307197 -314.298688 -314.297743 -314.339138  34.553 -2214.261515 -2230.252327 -2243.886215 -2054.320139
6857      gdb_6858                   CC1(CCCCO1)C       3.07483    1.765970    1.557280   1.2091   77.61 -0.2401  0.0793  0.3194   972.7054  0.201118 -350.229970 -350.221674 -350.220730 -350.261781  33.187 -2029.467645 -2043.814383 -2056.262907 -1882.559630
6858      gdb_6859                   CC1(CCCOC1)C       3.08822    1.742330    1.539740   1.2611   77.44 -0.2420  0.0771  0.3191   974.3609  0.201471 -350.225965 -350.217740 -350.216795 -350.257694  32.858 -2026.954471 -2041.345763 -2053.793659 -1879.995001
6859      gdb_6860                   CC1(CCOCC1)C       3.14653    1.683050    1.506510   1.2864   77.43 -0.2425  0.0756  0.3180   984.4191  0.201370 -350.224315 -350.216074 -350.215130 -350.256085  32.914 -2025.919082 -2040.300333 -2052.748856 -1878.985339
6860      gdb_6861                   CC1(CCOCO1)C       3.25319    1.778900    1.598890   1.8714   70.35 -0.2579  0.0785  0.3364   922.7884  0.177503 -386.153098 -386.145112 -386.144168 -386.184711  31.394 -1844.896540 -1857.660073 -1868.922605 -1710.979217
6861      gdb_6862                   CC1(COCCO1)C       3.18865    1.834260    1.627290   0.1170   70.85 -0.2320  0.0852  0.3171   914.8035  0.177266 -386.146900 -386.138858 -386.137914 -386.178544  31.541 -1841.007240 -1853.735632 -1864.998164 -1707.109369
6862      gdb_6863                   CC1(COCOC1)C       3.20985    1.807230    1.608610   1.7368   70.16 -0.2554  0.0764  0.3318   916.9280  0.177818 -386.150430 -386.142459 -386.141515 -386.182035  31.100 -1843.222346 -1855.995292 -1867.257824 -1709.300003
6863      gdb_6864                   CC1(OCCCO1)C       3.17646    1.870930    1.655570   1.5433   70.63 -0.2532  0.0838  0.3371   910.3541  0.177081 -386.156675 -386.148605 -386.147660 -386.188367  31.713 -1847.141140 -1859.851962 -1871.113866 -1713.273390
6864      gdb_6865                   CC1(CCCCC1)O       3.10309    1.735540    1.498470   1.2452   77.43 -0.2581  0.0654  0.3235   983.2754  0.201470 -350.238880 -350.230581 -350.229637 -350.270650  33.477 -2035.058750 -2049.403606 -2061.852129 -1888.125008
6865      gdb_6866                   CC1(O)CCCOC1       3.23975    1.809760    1.566360   1.7875   70.32 -0.2449  0.0763  0.3213   921.9499  0.178111 -386.157370 -386.149493 -386.148549 -386.188849  31.452 -1847.577259 -1860.409190 -1871.671722 -1713.575849
6866      gdb_6867                   CC1(CCOCC1)O       3.28322    1.746850    1.535840   1.9773   70.58 -0.2398  0.0625  0.3023   932.7515  0.177734 -386.155699 -386.147691 -386.146747 -386.187271  31.806 -1846.528691 -1859.278419 -1870.540951 -1712.585640
6867      gdb_6868                   CC1(COCOC1)O       3.37516    1.865680    1.627040   1.9858   63.10 -0.2475  0.0793  0.3268   868.7414  0.154273 -422.080975 -422.073285 -422.072340 -422.112378  29.866 -1663.305476 -1674.477019 -1684.552931 -1542.371314
6868      gdb_6869                CC1(C)C(O)C1C#C       2.94594    1.638560    1.457600   1.0967   75.16 -0.2420  0.0386  0.2806   971.1150  0.150202 -347.762396 -347.753033 -347.752089 -347.795640  34.587 -1736.745992 -1746.868967 -1756.945506 -1617.479121
6869      gdb_6870                CC1(C)C(O)C1C#N       2.88187    1.667730    1.463890   3.9875   69.82 -0.2690  0.0265  0.2955   949.4949  0.140085 -363.870037 -363.861112 -363.860168 -363.902996  32.429 -1655.687517 -1665.196160 -1674.679704 -1542.619180
6870      gdb_6871                CC1(N)C(N)C1C#N       2.83655    1.693050    1.465220   4.4134   69.39 -0.2401  0.0256  0.2657   940.6123  0.141922 -360.034498 -360.025504 -360.024560 -360.067514  32.900 -1598.013164 -1607.477883 -1616.961426 -1484.620406
6871      gdb_6872                CC1(N)C(O)C1C#N       2.91004    1.683820    1.475960   3.7470   66.26 -0.2557  0.0259  0.2816   922.6749  0.129295 -379.915369 -379.906631 -379.905687 -379.948115  31.937 -1535.529583 -1544.266391 -1553.156939 -1428.704961
6872      gdb_6873                CC1(O)C(N)C1C#N       2.83228    1.691340    1.457870   2.4381   66.41 -0.2415  0.0275  0.2690   925.8136  0.129045 -379.915262 -379.906433 -379.905488 -379.948160  32.211 -1535.462440 -1544.142144 -1553.032064 -1428.733199
6873      gdb_6874                CC1(O)C(O)C1C#C       2.96690    1.662630    1.469580   0.3501   67.65 -0.2403  0.0347  0.2750   926.3193  0.126525 -383.686279 -383.677234 -383.676290 -383.719201  33.412 -1552.648656 -1561.193446 -1570.083994 -1446.294666
6874      gdb_6875                CC1(O)C(O)C1C#N       2.90332    1.695100    1.478510   3.9152   62.52 -0.2735  0.0214  0.2949   904.1200  0.116293 -399.793395 -399.784757 -399.783813 -399.826089  31.296 -1471.260739 -1479.171745 -1487.469296 -1371.141050
6875      gdb_6876                CC1C(C#C)C1(C)C       2.68826    1.648410    1.406530   0.8957   82.32 -0.2350  0.0516  0.2866  1029.0143  0.174009 -311.838125 -311.828549 -311.827605 -311.871483  35.832 -1920.599854 -1932.366902 -1943.629434 -1788.289581
6876      gdb_6877                CC1C(C#C)C1(C)O       2.73909    1.659810    1.413140   0.8499   75.03 -0.2292  0.0499  0.2791   984.9122  0.150386 -347.763714 -347.754484 -347.753540 -347.796722  34.634 -1737.573049 -1747.779482 -1757.856022 -1618.158086
6877      gdb_6878                CC1C(C#N)C1(C)C       2.69734    1.672150    1.425450   4.2762   76.69 -0.2758  0.0335  0.3093  1000.1125  0.163900 -327.947219 -327.938038 -327.937094 -327.980383  33.623 -1840.453149 -1851.578884 -1862.248419 -1714.398514
6878      gdb_6879                CC1C(C#N)C1(C)O       2.74995    1.683880    1.432520   3.2675   69.65 -0.2618  0.0313  0.2931   955.9733  0.140204 -363.872466 -363.863632 -363.862688 -363.905295  32.429 -1657.211736 -1666.777483 -1676.261027 -1544.061823
6879      gdb_6880                CN1C(C#C)C1(C)C       2.91075    1.647280    1.451530   1.0407   79.14 -0.2196  0.0362  0.2557   992.0557  0.161925 -327.870932 -327.861469 -327.860525 -327.904183  35.067 -1792.582370 -1803.531147 -1814.200683 -1666.582328
6880      gdb_6881                CN1C(C#N)C1(C)C       2.91426    1.674670    1.472570   3.3263   73.57 -0.2444  0.0156  0.2600   963.0061  0.151786 -343.978141 -343.969080 -343.968136 -344.011154  32.909 -1711.252811 -1721.564666 -1731.641206 -1591.480796
6881      gdb_6882                CC1(C)C(O)C1C=O       2.63774    1.572880    1.324620   2.8827   70.41 -0.2397 -0.0179  0.2219  1023.1601  0.150918 -384.938592 -384.929504 -384.928560 -384.971850  33.176 -1710.634715 -1720.929627 -1731.006167 -1591.120606
6882      gdb_6883                CC1(O)C(O)C1C=O       2.67832    1.592590    1.335300   3.6072   63.11 -0.2423 -0.0221  0.2202   977.9841  0.126956 -420.861814 -420.852977 -420.852033 -420.894887  32.099 -1526.122596 -1534.797280 -1543.687828 -1419.607336
6883      gdb_6884                CC1C(C=O)C1(C)C       2.49761    1.560780    1.290910   3.5135   77.47 -0.2395 -0.0151  0.2243  1078.8653  0.174334 -349.014666 -349.005205 -349.004261 -349.048302  34.571 -1894.705067 -1906.543652 -1917.806183 -1762.313218
6884      gdb_6885                CC1C(C=O)C1(C)O       2.55392    1.570450    1.297340   2.8170   70.65 -0.2406 -0.0177  0.2229  1034.0570  0.150716 -384.940114 -384.931040 -384.930096 -384.973332  33.329 -1711.589783 -1721.893481 -1731.970021 -1592.050574
6885      gdb_6886                CC1N(C=O)C1(C)C       2.91803    1.612520    1.406670   3.7819   73.70 -0.2437  0.0112  0.2550  1003.6671  0.162882 -365.073016 -365.063746 -365.062802 -365.106340  33.539 -1782.716046 -1793.785305 -1804.454840 -1656.505788
6886      gdb_6887                CN1C(C=O)C1(C)C       2.86438    1.713430    1.557420   1.7442   74.56 -0.2280 -0.0332  0.1947   953.8287  0.162589 -365.049130 -365.039954 -365.039010 -365.082085  33.599 -1767.727366 -1778.855611 -1789.525146 -1641.285558
6887      gdb_6888                 CC1(C)C(O)C1CO       3.16222    1.448170    1.348740   2.5009   71.42 -0.2421  0.0578  0.3000  1042.3391  0.175698 -386.123265 -386.114084 -386.113140 -386.156322  34.727 -1826.176064 -1838.189724 -1849.452256 -1693.164864
6888      gdb_6889                 CC1(O)C(O)C1CO       3.20076    1.465030    1.355580   1.1825   64.13 -0.2359  0.0559  0.2918   995.5860  0.151767 -422.048248 -422.039263 -422.038319 -422.081183  33.722 -1642.768989 -1653.127907 -1663.204447 -1522.796171
6889      gdb_6890                 CC1C(CO)C1(C)C       2.70569    1.409610    1.242850   1.7849   78.56 -0.2511  0.0680  0.3191  1137.0534  0.198258 -350.195997 -350.185967 -350.185023 -350.230187  36.991 -2008.149282 -2021.407919 -2033.856443 -1862.734111
6890      gdb_6891                 CC1C(CO)C1(C)O       2.81570    1.426350    1.263960   1.3281   71.51 -0.2408  0.0718  0.3125  1081.9697  0.174357 -386.120883 -386.111039 -386.110095 -386.155042  35.941 -1824.681338 -1836.278959 -1847.541491 -1692.361653
6891      gdb_6892                 CCC1C(C)C1(C)C       2.65787    1.399470    1.234380   0.0725   86.00 -0.2495  0.0804  0.3299  1193.9370  0.221423 -314.274749 -314.264422 -314.263478 -314.309185  38.364 -2193.900103 -2208.750104 -2222.384619 -2035.524362
6892      gdb_6893                 CCC1C(C)C1(C)O       2.68793    1.417510    1.239820   1.3739   78.69 -0.2377  0.0751  0.3128  1147.4417  0.197632 -350.200372 -350.190300 -350.189355 -350.234609  37.277 -2010.894634 -2024.126916 -2036.574812 -1865.508956
6893      gdb_6894                 CCC1C(O)C1(C)C       2.80559    1.410130    1.263800   1.2371   78.88 -0.2420  0.0627  0.3047  1140.8482  0.197829 -350.199462 -350.189403 -350.188459 -350.233763  37.081 -2010.323600 -2023.564040 -2036.012564 -1864.978083
6894      gdb_6895                 CCC1C(O)C1(C)O       2.86948    1.429110    1.277220   2.1129   71.62 -0.2296  0.0654  0.2950  1090.0955  0.174191 -386.124091 -386.114337 -386.113393 -386.158091  35.922 -1826.694387 -1838.348484 -1849.611015 -1694.274928
6895      gdb_6896                 CCC1N(C)C1(C)C       2.88552    1.404410    1.275660   1.2599   82.79 -0.2099  0.0794  0.2893  1152.9877  0.209228 -330.309317 -330.299034 -330.298089 -330.343807  37.715 -2066.987663 -2080.976094 -2094.016986 -1915.023181
6896      gdb_6897                 CCN1C(C)C1(C)C       2.26729    1.737480    1.334400   1.2011   82.84 -0.2099  0.0791  0.2890  1112.6069  0.209285 -330.312389 -330.302164 -330.301220 -330.346812  37.700 -2068.915371 -2082.940197 -2095.981716 -1916.908846
6897      gdb_6898                 CN1C(CO)C1(C)C       3.00653    1.418200    1.301070   1.3688   75.70 -0.2160  0.0722  0.2882  1088.7171  0.185948 -366.229742 -366.219710 -366.218766 -366.264089  36.344 -1880.720402 -1893.088604 -1904.944132 -1741.781124
6898      gdb_6899                 COC1C(C)C1(C)C       2.76963    1.520620    1.340810   0.9749   79.39 -0.2326  0.0826  0.3152  1098.1422  0.197364 -350.190229 -350.180095 -350.179151 -350.224456  36.737 -2004.529810 -2017.723187 -2030.171710 -1859.137857
6899      gdb_6900                 COC1C(C)C1(C)O       2.82729    1.527790    1.345170   1.1117   72.07 -0.2320  0.0803  0.3123  1053.2371  0.173669 -386.115138 -386.105321 -386.104377 -386.149041  35.596 -1821.076299 -1832.690863 -1843.953394 -1688.595971
6900      gdb_6901                 COC1C(O)C1(C)C       2.45777    1.762020    1.412320   2.4117   71.58 -0.2272  0.0741  0.3012  1019.5497  0.174024 -386.113662 -386.103919 -386.102975 -386.147478  35.307 -1820.150095 -1831.811095 -1843.073627 -1687.615174
6901      gdb_6902                 COC1C(O)C1(C)O       2.96540    1.537020    1.376610   0.8356   64.80 -0.2222  0.0658  0.2879  1004.3263  0.150210 -422.036312 -422.026834 -422.025890 -422.070104  34.159 -1635.279041 -1645.328598 -1655.405138 -1515.843998
6902      gdb_6903                  CC#CC1CC1(C)C       4.50493    1.010540    0.944410   0.2327   86.26 -0.2229  0.0573  0.2803  1343.7332  0.174514 -311.847603 -311.837768 -311.836824 -311.883189  35.119 -1926.547384 -1938.151908 -1949.414439 -1795.635201
6903      gdb_6904                  CC#CC1CC1(C)O       4.62683    1.014800    0.946390   1.5055   78.63 -0.2272  0.0540  0.2812  1294.0568  0.150688 -347.771752 -347.762179 -347.761235 -347.806865  34.055 -1742.616966 -1752.608164 -1762.684704 -1624.522910
6904      gdb_6905                  CC#CC1NC1(C)C       4.72178    1.004400    0.937200   1.3718   82.72 -0.2283  0.0461  0.2743  1333.5213  0.163079 -327.889086 -327.879386 -327.878442 -327.924449  34.292 -1803.974168 -1814.774226 -1825.443761 -1679.299425
6905      gdb_6906                  CC#CC1OC1(C)C       4.96583    1.005430    0.935290   1.9899   78.75 -0.2413  0.0315  0.2728  1317.3067  0.150091 -347.774231 -347.764534 -347.763590 -347.809716  33.722 -1744.172561 -1754.085948 -1764.162487 -1626.311938
6906      gdb_6907                  CC1(C)CC1CC#C       4.67267    1.055820    0.985810   0.8686   81.70 -0.2528  0.0579  0.3106  1261.9315  0.174418 -311.831488 -311.822121 -311.821176 -311.865297  35.053 -1916.435076 -1928.333274 -1939.595178 -1784.407810
6907      gdb_6908                  CC1(C)CC1CC#N       4.69810    1.059520    0.990230   4.2929   76.54 -0.2802  0.0382  0.3184  1230.4852  0.164241 -327.940680 -327.931697 -327.930753 -327.974318  32.912 -1836.349868 -1847.599849 -1858.269385 -1710.592672
6908      gdb_6909                  CC1(CN1CC#C)C       4.07586    1.363170    1.249880   0.9192   77.70 -0.2256  0.0400  0.2656  1055.3957  0.162512 -327.864510 -327.855358 -327.854414 -327.897702  34.212 -1788.552507 -1799.696440 -1810.365975 -1662.515442
6909      gdb_6910                  CC1(CN1CC#N)C       4.79506    1.117540    1.043070   4.8364   73.53 -0.2483  0.0272  0.2755  1170.9432  0.152057 -343.972410 -343.963538 -343.962594 -344.005944  32.155 -1707.656557 -1718.087012 -1728.163551 -1588.211474
6910      gdb_6911                  CC1(C)NC1CC#C       4.86021    1.065920    0.987560   1.8430   78.35 -0.2399  0.0582  0.2981  1241.7256  0.162995 -327.876771 -327.867498 -327.866554 -327.910611  34.277 -1796.246395 -1807.314399 -1817.983934 -1670.615956
6911      gdb_6912                  CC1(C)NC1CC#N       4.89426    1.069840    0.991760   4.8329   73.22 -0.2584  0.0379  0.2963  1210.4532  0.152796 -343.985722 -343.976831 -343.975887 -344.019402  32.143 -1716.009957 -1726.428489 -1736.505028 -1596.656490
6912      gdb_6913                  CC1(C)OC1CC#C       5.04512    1.079560    0.996700   2.1141   74.60 -0.2563  0.0520  0.3083  1218.3238  0.149928 -347.761524 -347.752225 -347.751281 -347.795602  33.718 -1736.198804 -1746.361940 -1756.438479 -1617.455276
6913      gdb_6914                  CC1(C)OC1CC#N       5.08315    1.081920    0.999920   5.2183   69.52 -0.2785  0.0307  0.3091  1188.5693  0.139680 -363.869283 -363.860349 -363.859404 -363.903273  31.611 -1655.214375 -1664.717371 -1674.200287 -1542.793000
6914      gdb_6915                  CC1(O)CC1CC#C       4.85098    1.060270    0.992800   1.6902   74.32 -0.2501  0.0538  0.3038  1211.4342  0.150662 -347.756048 -347.746976 -347.746032 -347.789527  33.929 -1732.762565 -1743.068145 -1753.144684 -1613.643159
6915      gdb_6916                  CC1(O)CC1CC#N       4.87133    1.063490    0.996860   4.6603   69.25 -0.2668  0.0345  0.3014  1180.6518  0.140486 -363.864858 -363.856173 -363.855229 -363.898147  31.784 -1652.437647 -1662.096893 -1671.580437 -1539.576389
6916      gdb_6917                  CC1(C)CC1CC=O       4.56516    0.982380    0.936320   2.9717   77.05 -0.2423 -0.0179  0.2244  1308.5774  0.174323 -349.010284 -349.000891 -348.999947 -349.044785  33.855 -1891.955323 -1903.836578 -1915.099110 -1760.106269
6917      gdb_6918                  CC1(C)CC1NC=O       3.18163    1.516560    1.346130   3.3598   72.55 -0.2434  0.0273  0.2706  1017.1065  0.164133 -365.083544 -365.074498 -365.073554 -365.117161  32.975 -1789.322461 -1800.532281 -1811.201817 -1663.296063
6918      gdb_6919                  CC1(C)CC1OC=O       3.95578    1.199890    1.133860   3.9786   69.62 -0.2693  0.0031  0.2724  1123.5464  0.151132 -384.954629 -384.945685 -384.944741 -384.988387  31.988 -1720.698076 -1731.083350 -1741.159890 -1601.497722
6919      gdb_6920                  CC1(CN1CC=O)C       4.73267    1.035750    0.975270   3.0664   73.29 -0.2372 -0.0217  0.2155  1249.2025  0.162061 -365.045767 -365.036473 -365.035529 -365.080175  33.157 -1765.617053 -1776.671252 -1787.340787 -1640.087015
6920      gdb_6921                  CC1(C)NC1CC=O       4.86114    0.997010    0.941160   3.3691   73.64 -0.2370 -0.0181  0.2189  1280.9608  0.163057 -365.055700 -365.046456 -365.045512 -365.090141  33.017 -1771.850100 -1782.935674 -1793.605210 -1646.340770
6921      gdb_6922                  CC1(C)OC1CC=O       5.09788    1.006570    0.945950   3.3100   69.80 -0.2489 -0.0246  0.2243  1259.3278  0.149929 -384.940337 -384.931038 -384.930094 -384.975092  32.504 -1711.729718 -1721.892226 -1731.968766 -1593.154990
6922      gdb_6923                  CC1(O)CC1CC=O       4.72629    1.013470    0.961310   2.6529   69.37 -0.2456 -0.0195  0.2260  1234.4079  0.150497 -384.934681 -384.925568 -384.924623 -384.969053  32.739 -1708.180527 -1718.459752 -1728.535664 -1589.365463
6923      gdb_6924                  CC1(O)CC1NC=O       3.28371    1.541620    1.351980   4.2318   65.59 -0.2415  0.0260  0.2675   970.8685  0.140333 -401.006436 -400.997682 -400.996738 -401.039724  31.867 -1604.603264 -1614.218584 -1623.702128 -1491.485354
6924      gdb_6925                  CC1(O)CC1OC=N       4.02076    1.222540    1.147830   3.0701   67.26 -0.2504  0.0200  0.2704  1093.3425  0.139614 -400.975512 -400.966682 -400.965737 -401.009101  31.860 -1585.198176 -1594.765805 -1604.248721 -1472.269146
6925      gdb_6926                  CC1(O)CC1OC=O       4.05774    1.213130    1.140850   4.1533   62.48 -0.2679  0.0012  0.2691  1074.2856  0.127359 -420.878287 -420.869628 -420.868684 -420.911745  30.881 -1536.459552 -1545.245933 -1554.136480 -1430.185882
6926      gdb_6927                   CC1(C)CC1CCO       4.49808    0.924750    0.869750   1.2725   79.31 -0.2577  0.0815  0.3393  1417.8267  0.198311 -350.196099 -350.186144 -350.185200 -350.230775  36.368 -2008.213288 -2021.518988 -2033.967512 -1863.103086
6927      gdb_6928                   CC1(CN1CCO)C       4.03261    1.147740    1.064410   2.0566   75.85 -0.2272  0.0824  0.3096  1215.7246  0.186770 -366.234769 -366.225177 -366.224233 -366.269320  35.175 -1883.874889 -1896.519196 -1908.374723 -1745.063623
6928      gdb_6929                   CC1(C)NC1CCO       4.74810    0.934730    0.875190   1.9338   75.96 -0.2385  0.0771  0.3156  1391.1439  0.187016 -366.241601 -366.231783 -366.230839 -366.276288  35.527 -1888.162031 -1900.664520 -1912.520048 -1749.436106
6929      gdb_6930                   CC1(C)OC1CCO       4.94652    0.947150    0.884970   0.9158   72.21 -0.2572  0.0790  0.3362  1363.3369  0.174134 -386.127365 -386.117578 -386.116633 -386.162134  34.905 -1828.748851 -1840.382241 -1851.644145 -1696.811946
6930      gdb_6931                   CC1(O)CC1CCO       4.63104    0.927260    0.872530   1.6262   72.07 -0.2472  0.0761  0.3233  1365.7066  0.174552 -386.121007 -386.111337 -386.110393 -386.155416  35.263 -1824.759149 -1836.465957 -1847.728488 -1692.596341
6931      gdb_6932                   CCCC1CC1(C)C       4.39584    0.922970    0.868590   0.0649   86.67 -0.2544  0.0883  0.3427  1486.3470  0.221692 -314.275876 -314.265700 -314.264756 -314.310750  37.645 -2194.607306 -2209.552060 -2223.186576 -2036.506413
6932      gdb_6933                   CCCC1CC1(C)O       4.52426    0.925700    0.871690   1.2629   79.37 -0.2452  0.0792  0.3244  1433.7648  0.197945 -350.200837 -350.190946 -350.190002 -350.235455  36.534 -2011.186425 -2024.532287 -2036.980810 -1866.039829
6933      gdb_6934                   CCCC1OC1(C)C       4.82608    0.945290    0.882840   1.6692   79.60 -0.2538  0.0917  0.3455  1431.9678  0.197534 -350.207384 -350.197375 -350.196431 -350.242338  36.182 -2015.294727 -2028.566542 -2041.015066 -1870.358973
6934      gdb_6935                   CCCN1CC1(C)C       4.42563    0.979090    0.920810   1.0264   83.60 -0.2187  0.0870  0.3057  1409.8826  0.209664 -330.312696 -330.302630 -330.301686 -330.347534  36.845 -2069.108016 -2083.232616 -2096.274136 -1917.361907
6935      gdb_6936                   CCOC1CC1(C)C       4.44891    1.052020    0.976850   0.8860   80.21 -0.2391  0.0928  0.3319  1329.1612  0.197554 -350.195563 -350.185652 -350.184708 -350.230178  36.116 -2007.876943 -2021.210254 -2033.658778 -1862.728464
6936      gdb_6937                   CCOC1CC1(C)O       3.88821    1.139040    1.078410   0.8089   72.52 -0.2338  0.0799  0.3137  1212.6273  0.173875 -386.119508 -386.109929 -386.108985 -386.153784  34.968 -1823.818513 -1835.582424 -1846.844956 -1691.572246
6937      gdb_6938                   COCC1CC1(C)C       4.57360    0.974360    0.916320   1.0380   80.31 -0.2479  0.0858  0.3337  1387.0003  0.197918 -350.187989 -350.178066 -350.177122 -350.222749  35.838 -2003.124190 -2016.449971 -2028.898494 -1858.066699
6938      gdb_6939                   COCC1CC1(C)O       4.71988    0.977460    0.920260   1.7758   73.05 -0.2494  0.0756  0.3250  1334.8184  0.174135 -386.112624 -386.102980 -386.102036 -386.147110  34.742 -1819.498741 -1831.221864 -1842.484396 -1687.384251
6939      gdb_6940                   COCC1NC1(C)C       4.76466    0.975790    0.913300   1.4935   76.81 -0.2399  0.0786  0.3185  1372.1621  0.186594 -366.232743 -366.222950 -366.222006 -366.267424  35.019 -1882.603556 -1895.121733 -1906.977261 -1743.873866
6940      gdb_6941                   COCC1OC1(C)C       4.95691    0.982430    0.915730   2.4620   73.02 -0.2526  0.0861  0.3387  1352.6093  0.173610 -386.117509 -386.107739 -386.106795 -386.152272  34.438 -1822.564122 -1834.208179 -1845.470711 -1690.623453
6941      gdb_6942                 CC1(C=CCC1=O)C       2.62412    2.243810    1.651770   2.4299   72.78 -0.2369 -0.0155  0.2213   876.4719  0.152615 -347.845027 -347.836843 -347.835899 -347.877449  30.795 -1788.597688 -1799.460496 -1809.537036 -1668.815005
6942      gdb_6943                 CC1(C=CNC1=O)C       2.65901    2.346150    1.705420   3.0818   69.30 -0.2157  0.0006  0.2162   840.2354  0.141997 -363.917072 -363.909065 -363.908121 -363.948922  30.319 -1685.202402 -1695.287100 -1704.770643 -1571.438158
6943      gdb_6944                 CC1(C)N=CNC1=N       2.63714    2.426830    1.738370   3.2196   70.39 -0.2310 -0.0009  0.2302   830.9174  0.142675 -360.078140 -360.070145 -360.069200 -360.110003  30.145 -1625.398912 -1635.490512 -1644.973428 -1511.282635
6944      gdb_6945               CC1(C(=O)NC=N1)C       2.65841    2.432800    1.752390   2.2805   65.22 -0.2436 -0.0138  0.2298   812.2841  0.130752 -379.981731 -379.973963 -379.973019 -380.013418  28.952 -1577.172335 -1586.517827 -1595.408375 -1469.683181
6945      gdb_6946               CC1(C(=O)OC=N1)C       2.73086    2.414690    1.774590   1.7448   60.82 -0.2706 -0.0251  0.2455   794.6190  0.118347 -399.857538 -399.850034 -399.849090 -399.889064  27.612 -1511.511049 -1520.133650 -1528.431201 -1410.658430
6946      gdb_6947                 CC1(O)C=CCC1=O       2.69544    2.295400    1.660310   3.3635   66.02 -0.2397 -0.0246  0.2151   837.0201  0.128528 -383.765552 -383.757410 -383.756465 -383.798309  29.849 -1602.393177 -1611.504608 -1620.394528 -1495.935648
6947      gdb_6948                 CC1(O)C=CNC1=O       2.73631    2.380420    1.701130   4.0815   62.52 -0.2253 -0.0202  0.2051   802.9966  0.118169 -399.838232 -399.830426 -399.829482 -399.869998  29.246 -1499.396360 -1507.829453 -1516.127005 -1398.694343
6948      gdb_6949                 CC1(CC=CC1=O)C       2.61333    2.274850    1.664270   3.3478   73.36 -0.2339 -0.0433  0.1906   869.7710  0.153375 -347.852325 -347.844325 -347.843381 -347.884580  30.283 -1793.177249 -1804.155518 -1814.232058 -1673.289772
6949      gdb_6950               CC1(C(=O)C=CN1)C       2.63754    2.383320    1.718970   4.5382   70.76 -0.2154 -0.0252  0.1902   835.4901  0.142140 -363.908781 -363.900903 -363.899959 -363.940393  30.105 -1679.999725 -1690.165371 -1699.648915 -1566.086134
6950      gdb_6951                 CC1(O)CC=CC1=O       2.68967    2.343050    1.695380   2.9058   66.37 -0.2414 -0.0545  0.1868   823.1189  0.130010 -383.779091 -383.771511 -383.770567 -383.810756  28.848 -1610.889022 -1620.353112 -1629.243660 -1503.746252
6951      gdb_6952                  CC1(CCCC1=O)C       2.52106    2.151500    1.594170   2.6382   74.06 -0.2323 -0.0123  0.2200   924.1392  0.176693 -349.053015 -349.044582 -349.043638 -349.085509  32.213 -1918.769410 -1931.253074 -1942.515605 -1785.660946
6952      gdb_6953                  CC1(CCNC1=O)C       2.55811    2.226830    1.631070   3.5571   71.04 -0.2350  0.0382  0.2732   893.0905  0.166340 -365.123932 -365.115647 -365.114703 -365.156135  31.363 -1814.666294 -1826.353649 -1837.023185 -1687.752599
6953      gdb_6954                  CC1(C)CCOC1=N       2.58062    2.237130    1.644580   2.8676   71.79 -0.2541  0.0336  0.2877   889.9310  0.166204 -365.097306 -365.089208 -365.088264 -365.129298  30.937 -1797.958240 -1809.762939 -1820.432474 -1670.912140
6954      gdb_6955                  CC1(CCOC1=O)C       2.60163    2.246070    1.658980   4.1402   66.81 -0.2601  0.0169  0.2770   871.0595  0.153994 -384.999675 -384.991669 -384.990725 -385.031656  30.027 -1748.964847 -1759.938724 -1770.015264 -1628.649409
6955      gdb_6956                  CC1(COCC1=O)C       2.58616    2.209500    1.635310   1.7516   67.25 -0.2390 -0.0234  0.2157   876.5680  0.152718 -384.968777 -384.960554 -384.959609 -385.001054  30.587 -1729.576074 -1740.413782 -1750.489694 -1609.446378
6956      gdb_6957                CC1(C(=O)CCO1)C       2.53627    2.276680    1.664220   1.6432   67.38 -0.2385 -0.0223  0.2161   873.1390  0.152327 -384.975788 -384.967493 -384.966549 -385.008222  30.884 -1733.975539 -1744.768067 -1754.844606 -1613.944363
6957      gdb_6958                  CC1(C)OCOC1=N       2.61157    2.356270    1.713430   1.5918   64.84 -0.2663  0.0232  0.2895   841.0397  0.141681 -401.024415 -401.016419 -401.015474 -401.056468  29.629 -1615.885248 -1625.976220 -1635.459136 -1501.992365
6958      gdb_6959                CC1(C(=O)OCO1)C       2.62962    2.362750    1.726520   2.7516   60.06 -0.2691  0.0051  0.2741   823.1507  0.129416 -420.925609 -420.917683 -420.916739 -420.957708  28.735 -1566.154532 -1575.400878 -1584.291425 -1459.028078
6959      gdb_6960                  CC1(O)CCCC1=O       2.59224    2.215240    1.623510   2.5466   66.94 -0.2445 -0.0266  0.2179   875.4788  0.153154 -384.980964 -384.972887 -384.971942 -385.013164  30.846 -1737.223526 -1748.152850 -1758.228762 -1617.045512
6960      gdb_6961                  CC1(O)CCNC1=O       2.62783    2.289240    1.661390   3.5984   63.99 -0.2468  0.0273  0.2741   845.8119  0.142881 -401.052646 -401.044765 -401.043821 -401.084452  29.946 -1633.600455 -1643.763591 -1653.247134 -1519.552577
6961      gdb_6962                  CC1(O)CCOC1=N       2.64804    2.303590    1.676240   2.4864   64.73 -0.2668  0.0210  0.2879   842.0618  0.142529 -401.026224 -401.018458 -401.017514 -401.057913  29.660 -1617.020412 -1627.255711 -1636.739255 -1502.899115
6962      gdb_6963                  CC1(O)CCOC1=O       2.66324    2.312900    1.689830   3.3076   59.84 -0.2679  0.0042  0.2721   824.2727  0.130334 -420.926835 -420.919164 -420.918220 -420.958514  28.731 -1566.923858 -1576.330218 -1585.220766 -1459.533851
6963      gdb_6964                  CC1(O)CNCC1=O       2.63678    2.258000    1.635860   0.9498   63.63 -0.2204 -0.0272  0.1933   852.7331  0.142186 -401.015967 -401.007988 -401.007043 -401.048016  30.114 -1610.584052 -1620.685692 -1630.168608 -1496.688659
6964      gdb_6965                  CC1(O)COCC1=O       2.65642    2.273690    1.666140   0.9175   60.32 -0.2522 -0.0382  0.2141   828.8784  0.129171 -420.894488 -420.886661 -420.885717 -420.926363  29.233 -1546.625825 -1555.934293 -1564.824841 -1439.358809
6965      gdb_6966                  CC1=CCCC1(C)C       2.36633    2.169370    1.536230   0.1974   83.57 -0.2246  0.0357  0.2603   981.5042  0.199802 -313.101263 -313.092332 -313.091388 -313.133878  34.520 -2085.378697 -2099.327594 -2111.776118 -1939.231223
6966      gdb_6967                  CC1=CCCC1(C)O       2.42483    2.213630    1.552160   1.4261   76.49 -0.2314  0.0308  0.2622   938.3548  0.176118 -349.029916 -349.021187 -349.020243 -349.062452  33.407 -1904.274579 -1916.572501 -1927.835032 -1771.192471
6967      gdb_6968                  CC1=CCOC1(C)C       2.39231    2.287790    1.594820   1.5998   76.96 -0.2239  0.0269  0.2508   931.2374  0.175182 -349.026993 -349.018072 -349.017128 -349.060037  33.291 -1902.440371 -1914.617810 -1925.880342 -1769.677036
6968      gdb_6969                  CC1(C)CC=CC1O       2.42655    2.251110    1.601550   1.5230   75.07 -0.2425  0.0138  0.2563   914.8322  0.176798 -349.020440 -349.012112 -349.011168 -349.052529  32.783 -1898.328304 -1910.877857 -1922.140388 -1764.965699
6969      gdb_6970                  CC1(O)CC=CC1O       2.46353    2.306150    1.613360   1.6086   68.02 -0.2406  0.0089  0.2496   872.4722  0.153101 -384.948722 -384.940650 -384.939706 -384.980579  31.660 -1716.991381 -1727.923843 -1738.000382 -1596.598132
6970      gdb_6971                  CC1C=CCC1(C)C       2.44259    2.160690    1.606790   0.0934   82.26 -0.2353  0.0289  0.2642   956.1007  0.200114 -313.093367 -313.084811 -313.083867 -313.125476  34.077 -2080.423886 -2094.608099 -2107.056623 -1933.958893
6971      gdb_6972                  CC1C=CCC1(C)O       2.41362    2.277390    1.590590   1.2166   75.34 -0.2359  0.0254  0.2612   918.2990  0.176418 -349.021779 -349.013416 -349.012472 -349.053783  33.013 -1899.168539 -1911.696128 -1922.958660 -1765.752595
6972      gdb_6973                  CC1N=COC1(C)C       2.58328    2.241850    1.676920   1.8291   70.76 -0.2433  0.0282  0.2714   886.9761  0.164953 -365.094861 -365.086515 -365.085570 -365.127700  31.548 -1796.423980 -1808.073057 -1818.741965 -1669.909381
6973      gdb_6974                  CC1(C)C=CCC1O       2.57997    2.138570    1.670420   1.4241   75.40 -0.2451  0.0191  0.2642   904.7663  0.176613 -349.020407 -349.012025 -349.011081 -349.052426  32.907 -1898.307596 -1910.823263 -1922.085795 -1764.901065
6974      gdb_6975                  CC1(O)C=CCC1O       2.51072    2.281180    1.611750   0.9999   68.71 -0.2440  0.0211  0.2650   875.0741  0.152470 -384.946712 -384.938247 -384.937303 -384.979060  32.192 -1715.730088 -1726.415938 -1736.492478 -1595.644945
6975      gdb_6976                  CC1CC=CC1(C)C       2.36674    2.206130    1.558980   0.1198   82.60 -0.2349  0.0295  0.2644   967.9154  0.199976 -313.094514 -313.085820 -313.084876 -313.126768  34.282 -2081.143639 -2095.241256 -2107.689779 -1934.769634
6976      gdb_6977                  CC1CC=CC1(C)O       2.42471    2.250070    1.576710   1.2831   75.55 -0.2418  0.0239  0.2656   923.9893  0.176201 -349.022690 -349.014177 -349.013233 -349.054867  33.223 -1899.740199 -1912.173663 -1923.436194 -1766.432815
6977      gdb_6978                  CC1OC=NC1(C)C       2.55483    2.250870    1.658710   1.6604   70.97 -0.2443  0.0266  0.2709   890.3706  0.164994 -365.093193 -365.084859 -365.083914 -365.125700  31.565 -1795.377295 -1807.033902 -1817.702810 -1668.654363
6978      gdb_6979                   CC1(C)CCCC1O       2.39278    2.129780    1.545880   1.3507   76.77 -0.2584  0.0704  0.3288   964.2655  0.200356 -350.226972 -350.217978 -350.217034 -350.259777  34.677 -2027.586373 -2041.495110 -2053.943634 -1881.302102
6979      gdb_6980                   CC1(C)COCC1O       2.52294    2.178250    1.647590   1.5804   70.05 -0.2433  0.0696  0.3129   901.8043  0.176295 -386.146246 -386.137514 -386.136570 -386.178857  32.967 -1840.596849 -1852.892260 -1864.154791 -1707.305779
6980      gdb_6981                   CC1(C)OCCC1O       2.39508    2.267590    1.607080   2.0809   70.15 -0.2421  0.0673  0.3094   913.1488  0.176085 -386.152320 -386.143442 -386.142498 -386.185343  33.272 -1844.408338 -1856.612133 -1867.874665 -1711.375803
6981      gdb_6982                   CC1(O)CCCC1O       2.56102    2.127520    1.675520   0.6014   69.91 -0.2604  0.0704  0.3308   898.9104  0.176449 -386.157443 -386.148607 -386.147663 -386.190460  33.603 -1847.623067 -1859.853217 -1871.115749 -1714.586766
6982      gdb_6983                   CC1(O)COCC1O       2.63246    2.179920    1.708600   0.8557   63.28 -0.2418  0.0683  0.3101   854.0773  0.152311 -422.074390 -422.065760 -422.064816 -422.107031  31.995 -1659.173329 -1669.755013 -1679.831553 -1539.016023
6983      gdb_6984                   CC1CCCC1(C)C       2.29397    2.109140    1.507920   0.0658   83.80 -0.2896  0.0720  0.3616  1016.9900  0.223818 -314.301233 -314.292034 -314.291090 -314.334217  35.853 -2210.519052 -2226.076882 -2239.711398 -2051.232167
6984      gdb_6985                   CC1CCCC1(C)O       2.36147    2.134840    1.528930   1.2741   76.77 -0.2559  0.0688  0.3248   971.6487  0.200264 -350.230115 -350.221142 -350.220197 -350.262938  34.713 -2029.558634 -2043.480548 -2055.928444 -1883.285658
6985      gdb_6986                   CC1CCOC1(C)C       2.30238    2.225340    1.558390   1.5020   77.31 -0.2358  0.0758  0.3116   968.8294  0.199692 -350.228590 -350.219635 -350.218691 -350.261589  34.359 -2028.601683 -2042.534892 -2054.983416 -1882.439149
6986      gdb_6987                   CC1COCC1(C)C       2.34225    2.169120    1.549520   1.6579   76.87 -0.2388  0.0707  0.3095   967.3841  0.200044 -350.221267 -350.212309 -350.211365 -350.254066  34.134 -2024.006434 -2037.937761 -2050.386285 -1877.718399
6987      gdb_6988                   CC1COCC1(C)O       2.37368    2.181310    1.531910   2.0294   69.95 -0.2414  0.0666  0.3080   937.2853  0.176382 -386.147213 -386.138581 -386.137636 -386.180827  32.854 -1841.203650 -1853.561812 -1864.823716 -1708.541972
6988      gdb_6989                   CC1OCCC1(C)C       2.37539    2.178390    1.566100   1.3973   77.16 -0.2393  0.0737  0.3130   963.8164  0.199792 -350.226060 -350.217038 -350.216093 -350.259154  34.259 -2027.014085 -2040.905252 -2053.353148 -1880.911164
6989      gdb_6990                   CC1OCCC1(C)O       2.42257    2.209470    1.577730   1.9488   70.20 -0.2448  0.0707  0.3155   922.9974  0.176235 -386.153302 -386.144538 -386.143593 -386.186510  33.080 -1845.024552 -1857.299883 -1868.561787 -1712.108106
6990      gdb_6991                   CC1OCOC1(C)C       2.55714    2.211190    1.682610   1.2207   70.06 -0.2442  0.0793  0.3235   900.8334  0.175761 -386.155300 -386.146570 -386.145625 -386.188102  32.750 -1846.278315 -1858.574981 -1869.836885 -1713.107100
6991      gdb_6992                CC1(C)C(O)CC1=O       2.65901    1.937520    1.505710   2.8895   68.13 -0.2343 -0.0177  0.2166   921.6861  0.150828 -384.952142 -384.943141 -384.942197 -384.985367  32.977 -1719.137462 -1729.486968 -1739.563507 -1599.602645
6992      gdb_6993                CC1(O)C(O)CC1=O       2.78037    1.961870    1.518400   2.2976   61.03 -0.2410 -0.0312  0.2098   877.9445  0.126841 -420.877118 -420.868200 -420.867256 -420.910612  31.989 -1535.725994 -1544.349850 -1553.240397 -1429.474915
6993      gdb_6994                CC1CC(=O)C1(C)C       2.60852    1.886230    1.472920   2.7778   75.00 -0.2321 -0.0135  0.2186   975.7708  0.174603 -349.027741 -349.018577 -349.017633 -349.061064  34.053 -1902.909747 -1914.934702 -1926.197234 -1770.321488
6994      gdb_6995                CC1CC(=O)C1(C)O       2.72858    1.920070    1.485900   2.1982   68.06 -0.2443 -0.0264  0.2179   929.9759  0.150700 -384.953708 -384.944641 -384.943697 -384.987189  33.025 -1720.120141 -1730.428231 -1740.504771 -1600.745966
6995      gdb_6996                CC1NC(=O)C1(C)C       2.55678    1.965070    1.530720   3.6492   72.00 -0.2384  0.0407  0.2792   945.2678  0.163922 -365.101410 -365.092358 -365.091414 -365.134525  33.355 -1800.533537 -1811.739592 -1822.409128 -1674.192129
6996      gdb_6997                CC1NC(=O)C1(C)O       2.65785    1.987750    1.533160   2.7082   64.97 -0.2396  0.0261  0.2657   904.8004  0.140205 -401.026438 -401.017631 -401.016687 -401.059296  32.188 -1617.154699 -1626.736761 -1636.220305 -1503.766960
6997      gdb_6998                CC1OC(=N)C1(C)C       2.49940    2.036720    1.560800   2.7031   72.51 -0.2575  0.0348  0.2924   939.3220  0.164045 -365.080362 -365.071526 -365.070581 -365.113225  32.799 -1787.325727 -1798.667325 -1809.336233 -1660.826188
6998      gdb_6999                CC1OC(=N)C1(C)O       2.59281    2.061210    1.566410   1.7395   65.55 -0.2647  0.0213  0.2860   898.1997  0.140112 -401.005625 -400.996950 -400.996006 -401.038399  31.787 -1604.094354 -1613.759248 -1623.242791 -1490.653905
6999      gdb_7000                CC1OC(=O)C1(C)C       2.49885    2.050640    1.570320   4.1617   67.43 -0.2635  0.0169  0.2803   920.4847  0.152069 -384.984778 -384.976087 -384.975142 -385.017552  31.766 -1739.616845 -1750.160879 -1760.236791 -1619.799022
7000      gdb_7001                CC1OC(=O)C1(C)N       2.58195    2.055990    1.567740   4.3553   64.05 -0.2560  0.0120  0.2680   898.1802  0.141074 -401.027193 -401.018591 -401.017647 -401.059914  31.390 -1617.628468 -1627.339170 -1636.822714 -1504.154761
7001      gdb_7002                CC1OC(=O)C1(C)O       2.57695    2.077010    1.572300   3.4833   60.56 -0.2586  0.0042  0.2628   880.9209  0.128149 -420.908299 -420.899792 -420.898848 -420.940955  30.732 -1555.292352 -1564.174114 -1573.064662 -1448.515420
7002      gdb_7003                CC1(C(=O)CN1C)C       2.66758    1.965610    1.533610   2.5710   72.27 -0.2209 -0.0188  0.2021   936.5628  0.162540 -365.061857 -365.052795 -365.051851 -365.094893  33.250 -1775.713673 -1786.913454 -1797.582989 -1649.322693
7003      gdb_7004                 CC1(C)C(O)CC1O       2.53660    1.867210    1.501720   2.5467   70.85 -0.2467  0.0705  0.3172   960.8609  0.174617 -386.130166 -386.120760 -386.119816 -386.163337  35.284 -1830.506504 -1842.378974 -1853.641506 -1697.566840
7004      gdb_7005                 CC1(O)C(O)CC1O       2.61202    1.884980    1.515680   2.0833   63.75 -0.2490  0.0671  0.3160   918.4370  0.150992 -422.058971 -422.049831 -422.048887 -422.091847  34.188 -1649.497768 -1659.759422 -1669.835962 -1529.487927
7005      gdb_7006                 CC1CC(C)C1(C)C       2.47218    1.771210    1.428310   0.0667   84.93 -0.2734  0.0773  0.3506  1071.1175  0.221765 -314.279853 -314.270115 -314.269171 -314.313148  37.573 -2197.102909 -2212.322513 -2225.957028 -2038.011180
7006      gdb_7007                 CC1CC(C)C1(C)O       2.54308    1.790340    1.442560   1.2612   77.90 -0.2472  0.0722  0.3193  1027.7855  0.198195 -350.209463 -350.199977 -350.199033 -350.242533  36.446 -2016.599318 -2030.199320 -2042.647844 -1870.481337
7007      gdb_7008                 CC1CC(O)C1(C)C       2.50130    1.801690    1.449680   1.4962   77.41 -0.2488  0.0695  0.3183  1019.9059  0.198464 -350.206431 -350.196981 -350.196037 -350.239473  36.298 -2014.696711 -2028.319304 -2040.767827 -1868.561160
7008      gdb_7009                 CC1CC(O)C1(C)O       2.57518    1.819760    1.464100   1.6375   70.32 -0.2367  0.0641  0.3008   976.6513  0.174903 -386.135439 -386.126268 -386.125324 -386.168207  35.142 -1833.815359 -1845.835294 -1857.097825 -1700.622809
7009      gdb_7010                 CC1OC(C)C1(C)C       2.33139    1.939300    1.514810   1.5935   77.97 -0.2376  0.0784  0.3160  1014.3336  0.197911 -350.208161 -350.198623 -350.197678 -350.241670  35.918 -2015.782301 -2029.349673 -2041.797569 -1869.939797
7010      gdb_7011                 CC1OC(C)C1(C)O       2.38706    1.962180    1.525730   2.2769   71.02 -0.2396  0.0677  0.3073   972.0963  0.174217 -386.135933 -386.126622 -386.125678 -386.169143  34.858 -1834.125348 -1846.057432 -1857.319963 -1701.210157
7011      gdb_7012                  C#CCC(=O)CC#C       8.13628    0.932820    0.848070   2.7199   70.07 -0.2530 -0.0230  0.2300  1275.1343  0.102293 -345.346748 -345.337773 -345.336829 -345.381337  31.211 -1476.608371 -1483.420608 -1491.125164 -1384.927423
7012      gdb_7013                  C#CCC(=O)CC#N       8.22146    0.935000    0.849990   5.3422   64.99 -0.2741 -0.0427  0.2314  1245.6750  0.092015 -361.452595 -361.443981 -361.443037 -361.487163  29.112 -1394.424144 -1400.573733 -1407.685292 -1309.107393
7013      gdb_7014                C(C#N)C(=O)CC#N       8.32324    0.936110    0.851150   5.9469   59.95 -0.3013 -0.0630  0.2383  1217.4230  0.081689 -377.556731 -377.548463 -377.547518 -377.591380  27.074 -1311.166250 -1316.643776 -1323.161712 -1232.277701
7014      gdb_7015                  C#CCC(=N)NC=O       4.20262    1.279850    1.008570   4.3303   65.78 -0.2555 -0.0270  0.2284  1089.9999  0.106156 -378.719458 -378.711246 -378.710301 -378.752772  28.938 -1412.936287 -1420.226059 -1427.929987 -1319.839052
7015      gdb_7016                  N=C(CC#C)OC=O       8.34164    0.921510    0.848030   1.3873   62.29 -0.2751 -0.0330  0.2420  1250.6766  0.092348 -398.584168 -398.575833 -398.574888 -398.617815  28.504 -1340.311533 -1346.635569 -1353.746501 -1254.160823
7016      gdb_7017                C(C#N)C(=N)NC=O       7.37961    1.008270    0.891940   6.9305   60.97 -0.2730 -0.0405  0.2325  1177.2638  0.095379 -394.819863 -394.811842 -394.810898 -394.853257  27.253 -1327.337157 -1333.857603 -1340.969163 -1240.667497
7017      gdb_7018                  N=C(CC#N)OC=O       8.48519    0.921710    0.848070   2.4335   57.50 -0.3100 -0.0491  0.2610  1222.3285  0.081982 -414.689577 -414.681582 -414.680638 -414.723105  26.507 -1257.852458 -1263.500667 -1270.019230 -1178.004448
7018      gdb_7019                  C#CCC(=O)NC=N       2.99892    1.427600    0.972920   1.4500   67.83 -0.2599 -0.0223  0.2376  1121.8839  0.106037 -378.726297 -378.717928 -378.716984 -378.760170  29.214 -1417.227821 -1424.419075 -1432.123630 -1324.481364
7019      gdb_7020                C(C#N)C(=O)NC=N       7.49900    1.004380    0.890620   7.8525   62.40 -0.2627 -0.0327  0.2300  1193.4883  0.094762 -394.813656 -394.805285 -394.804341 -394.848560  27.765 -1323.442209 -1329.743027 -1336.854586 -1237.720087
7020      gdb_7021                  N=COC(=O)CC#C       9.17110    0.931910    0.850310   0.3969   63.28 -0.2766 -0.0289  0.2478  1255.9508  0.092575 -398.593011 -398.584585 -398.583641 -398.627000  28.495 -1345.860595 -1352.127528 -1359.239087 -1259.924493
7021      gdb_7022                  N=COC(=O)CC#N       9.23079    0.934070    0.852650   3.2880   58.38 -0.2979 -0.0456  0.2523  1225.7189  0.082215 -414.697873 -414.689812 -414.688867 -414.731679  26.476 -1263.058273 -1268.665066 -1275.183002 -1183.384710
7022      gdb_7023                  C#CCC(=O)CC=O       6.04068    0.915320    0.868500   2.3002   65.70 -0.2556 -0.0451  0.2105  1274.0591  0.102635 -382.526769 -382.517959 -382.517015 -382.561776  29.822 -1452.897316 -1459.812465 -1467.517020 -1361.222643
7023      gdb_7024                  C#CCC(=O)NC=O       7.51766    1.000350    0.887680   5.4797   62.63 -0.2564 -0.0351  0.2213  1199.9709  0.092634 -398.607514 -398.598996 -398.598052 -398.641892  28.748 -1354.961358 -1361.170560 -1368.282119 -1269.269357
7024      gdb_7025                C(C#N)C(=O)NC=O       7.59044    1.003330    0.891070   7.3031   57.68 -0.2742 -0.0516  0.2226  1169.7893  0.082336 -414.712294 -414.704154 -414.703210 -414.746454  26.713 -1272.107580 -1277.664800 -1284.183363 -1192.656156
7025      gdb_7026                C(C=O)C(=N)NC=O       7.42540    0.934190    0.845470   5.0758   61.03 -0.2522 -0.0353  0.2169  1252.1891  0.105827 -415.895099 -415.886753 -415.885809 -415.929372  28.043 -1386.476743 -1393.681801 -1401.386357 -1293.725265
7026      gdb_7027                  N=C(CC=O)OC=O       7.49969    0.874800    0.814340   1.0783   57.67 -0.2648 -0.0417  0.2231  1290.1995  0.092262 -435.764212 -435.755865 -435.754921 -435.798612  27.395 -1316.614911 -1322.930789 -1330.042349 -1230.680691
7027      gdb_7028                C(=O)NC(=N)NC=O       4.06699    1.408210    1.046020   5.3668   60.21 -0.2509 -0.0403  0.2105  1026.0102  0.095849 -431.970363 -431.962619 -431.961675 -432.003238  26.710 -1285.101409 -1291.795047 -1298.906607 -1197.850048
7028      gdb_7029                C(C=O)C(=O)NC=N       5.62820    0.914850    0.835970   1.8656   64.30 -0.2600 -0.0411  0.2188  1301.5815  0.105948 -415.902127 -415.893755 -415.892811 -415.936445  28.174 -1390.886876 -1398.075619 -1405.780175 -1298.163636
7029      gdb_7030                C(=N)NC(=O)NC=N       6.79527    1.071440    0.942220   6.8283   65.31 -0.2432 -0.0153  0.2279  1170.3234  0.107331 -412.061526 -412.053001 -412.052056 -412.095552  28.817 -1330.036073 -1337.128180 -1344.832108 -1236.769411
7030      gdb_7031                C(=N)NC(=O)NC=O       6.86293    1.074050    0.941380   7.5775   60.50 -0.2519 -0.0299  0.2221  1145.8925  0.094952 -431.962017 -431.953702 -431.952758 -431.995940  27.706 -1279.864219 -1286.199550 -1293.311109 -1193.270487
7031      gdb_7032                  N=CNC(=O)OC=N       8.26762    1.002440    0.894040   2.5372   61.60 -0.2676 -0.0258  0.2418  1201.7216  0.095362 -431.952583 -431.944496 -431.943552 -431.985990  27.078 -1273.944299 -1280.422702 -1287.534261 -1187.026772
7032      gdb_7033                  N=COC(=O)CC=O       6.45782    0.915430    0.839000   2.2773   59.12 -0.2684 -0.0444  0.2240  1277.4864  0.092600 -435.771957 -435.763578 -435.762633 -435.806664  27.308 -1321.474968 -1327.770766 -1334.881698 -1235.733393
7033      gdb_7034                  N=COC(=O)NC=O       8.38528    1.001570    0.894700   2.4783   56.69 -0.2767 -0.0423  0.2344  1176.9144  0.082894 -451.851556 -451.843660 -451.842716 -451.884823  26.030 -1222.819886 -1228.529590 -1235.048154 -1142.552072
7034      gdb_7035                C(C=O)C(=O)CC=O       7.08725    0.824610    0.766680   0.6112   61.05 -0.2547 -0.0469  0.2079  1372.1393  0.102336 -419.705362 -419.696383 -419.695439 -419.742415  28.778 -1428.290178 -1435.098650 -1442.803206 -1337.643365
7035      gdb_7036                C(C=O)C(=O)NC=O       5.99179    0.965390    0.898970   4.2733   58.44 -0.2588 -0.0507  0.2081  1208.3499  0.093024 -435.788225 -435.779879 -435.778935 -435.822862  27.361 -1331.683285 -1337.999790 -1345.111350 -1245.897784
7036      gdb_7037                C(=O)NC(=O)NC=O       6.94377    1.076270    0.940120   7.7406   55.73 -0.2613 -0.0447  0.2167  1121.8489  0.082523 -451.861785 -451.853661 -451.852717 -451.895625  26.643 -1229.238675 -1234.805308 -1241.323871 -1149.330424
7037      gdb_7038                  CC#CC(=O)C#CC       3.47371    0.936700    0.744600   4.1354   81.15 -0.2536 -0.0667  0.1869  1495.2295  0.103485 -345.370657 -345.360894 -345.359950 -345.410429  30.720 -1491.611483 -1497.929244 -1505.633799 -1403.182915
7038      gdb_7039                  CC#CC(=O)CC#C       7.69719    0.836510    0.761570   3.8770   75.38 -0.2579 -0.0516  0.2063  1436.8596  0.102780 -345.359916 -345.350502 -345.349558 -345.397094  31.052 -1484.871409 -1491.408170 -1499.112726 -1394.815083
7039      gdb_7040                  CC#CC(=O)CC#N       7.72940    0.837950    0.763120   7.1831   70.17 -0.2807 -0.0697  0.2110  1406.3607  0.092533 -361.466416 -361.457396 -361.456452 -361.503101  28.953 -1403.096946 -1408.991766 -1416.103325 -1319.108632
7040      gdb_7041                  CC#CC(=N)NC=O       7.11733    0.894310    0.798450   5.4332   71.80 -0.2572 -0.0416  0.2156  1367.0605  0.106083 -378.728122 -378.719318 -378.718373 -378.763669  29.172 -1418.373025 -1425.291312 -1432.995240 -1326.677018
7041      gdb_7042                  CC#CC(=N)OC=O       2.90804    1.266220    0.887020   3.8166   68.24 -0.2776 -0.0479  0.2296  1224.0258  0.092483 -398.598219 -398.589296 -398.588352 -398.634814  28.586 -1349.128662 -1355.083723 -1362.195282 -1264.827848
7042      gdb_7043                  CC#CC(=O)NC=N       7.36523    0.880550    0.790400   5.7390   73.65 -0.2460 -0.0403  0.2057  1393.1138  0.105667 -378.721007 -378.711926 -378.710982 -378.757166  29.585 -1413.908299 -1420.652766 -1428.357321 -1322.596327
7043      gdb_7044                  CC#CC(=O)NC=O       7.44734    0.879250    0.790290   6.6883   68.27 -0.2566 -0.0558  0.2008  1367.9699  0.093184 -398.620724 -398.611823 -398.610879 -398.656930  28.543 -1363.250752 -1369.219618 -1376.331177 -1278.705837
7044      gdb_7045                  CC#CC(=O)OC=N       5.76925    0.905370    0.786400   2.1680   69.66 -0.2777 -0.0563  0.2213  1385.7074  0.092989 -398.601974 -398.593132 -398.592188 -398.639645  28.332 -1351.484959 -1357.490847 -1364.602407 -1267.859344
7045      gdb_7046                   CC#CC(C)C#CC       3.05836    0.935070    0.747440   0.2647   85.47 -0.2383  0.0475  0.2858  1565.8750  0.150234 -310.626044 -310.615401 -310.614457 -310.664595  34.945 -1787.859737 -1797.180128 -1807.256668 -1672.179081
7046      gdb_7047                   CC#CC(C#CC)O       3.08647    0.946890    0.754480   2.1773   78.33 -0.2445  0.0199  0.2644  1516.4620  0.126764 -346.546138 -346.535816 -346.534872 -346.584043  33.600 -1601.384770 -1609.128859 -1618.019406 -1498.413681
7047      gdb_7048                   CC#CC(C)CC#C       5.76824    0.837570    0.756920   0.8357   83.51 -0.2449  0.0450  0.2899  1503.3938  0.150288 -310.619798 -310.609720 -310.608776 -310.656303  34.779 -1783.940316 -1793.615250 -1803.691789 -1666.975776
7048      gdb_7049                   CC#CC(C)CC#N       5.78316    0.839850    0.758660   4.3385   78.11 -0.2601  0.0257  0.2858  1471.7325  0.140056 -326.728243 -326.718536 -326.717592 -326.764583  32.674 -1703.386358 -1712.404918 -1721.888461 -1592.695653
7049      gdb_7050                   CC#CC(N)CC#N       5.99159    0.836800    0.759350   5.7398   74.77 -0.2510  0.0260  0.2770  1455.3821  0.129244 -342.769817 -342.760188 -342.759244 -342.806143  32.221 -1580.870246 -1589.048571 -1597.939118 -1476.548130
7050      gdb_7051                   CC#CC(O)CC#C       6.27993    0.839110    0.763920   2.4314   76.40 -0.2506  0.0317  0.2824  1461.7268  0.126579 -346.540689 -346.530837 -346.529893 -346.576540  33.617 -1597.965474 -1606.004491 -1614.895039 -1493.705481
7051      gdb_7052                   CC#CC(O)CC#N       6.33967    0.840290    0.765420   5.8934   71.14 -0.2707  0.0147  0.2854  1430.8545  0.116341 -362.648802 -362.639334 -362.638390 -362.684462  31.508 -1517.203183 -1524.593984 -1532.891535 -1419.200710
7052      gdb_7053                   CC#CC(C)CC=O       5.26504    0.804320    0.732600   2.8808   78.30 -0.2436 -0.0245  0.2191  1540.1736  0.149960 -347.796419 -347.786268 -347.785323 -347.833902  33.666 -1758.095730 -1767.724228 -1777.800140 -1641.488870
7053      gdb_7054                   CC#CC(C)NC=O       4.67792    0.911340    0.817720   4.0456   75.31 -0.2448  0.0269  0.2717  1410.7436  0.139807 -363.869608 -363.859706 -363.858762 -363.907117  32.871 -1655.418315 -1664.313883 -1673.797426 -1545.205144
7054      gdb_7055                   CC#CC(C)OC=N       2.68686    1.192160    0.861790   3.8550   75.87 -0.2571  0.0227  0.2799  1341.1957  0.139202 -363.837969 -363.828089 -363.827145 -363.874777  32.734 -1635.564558 -1644.473931 -1653.957474 -1524.911503
7055      gdb_7056                   CC#CC(C)OC=O       2.76816    1.154930    0.850660   4.3859   71.23 -0.2652  0.0048  0.2699  1333.6483  0.126942 -383.741241 -383.731539 -383.730595 -383.778063  31.746 -1587.137806 -1595.270323 -1604.160870 -1483.231101
7056      gdb_7057                   CC#CC(O)CC=O       4.96368    0.823500    0.728730   4.0401   71.08 -0.2435 -0.0238  0.2197  1505.8032  0.126469 -383.718727 -383.708850 -383.707906 -383.755398  32.487 -1573.010068 -1581.032771 -1589.923318 -1469.008609
7057      gdb_7058                   CC(CC#C)CC#C       5.99750    0.906890    0.848600   0.3699   79.82 -0.2589  0.0368  0.2958  1344.0155  0.150314 -310.608934 -310.599464 -310.598520 -310.643026  34.620 -1777.123058 -1787.179517 -1797.256057 -1658.644339
7058      gdb_7059                   CC(CC#C)CC#N       6.07081    0.909640    0.850000   3.6033   74.58 -0.2741  0.0194  0.2934  1313.4602  0.140144 -326.717261 -326.708171 -326.707227 -326.751188  32.459 -1696.495054 -1705.900787 -1715.384330 -1584.290170
7059      gdb_7060                   CC(CC#N)CC#N       6.15213    0.911860    0.850770   3.4106   69.37 -0.3299  0.0022  0.3321  1283.7866  0.129903 -342.824130 -342.815404 -342.814459 -342.857900  30.370 -1614.952142 -1623.697108 -1632.587028 -1509.026113
7060      gdb_7061                   CN(CC#C)CC#N       6.25058    0.955420    0.902330   3.9120   71.93 -0.2450  0.0062  0.2512  1247.0595  0.128275 -342.739692 -342.730782 -342.729838 -342.773418  31.406 -1561.966537 -1570.596041 -1579.486589 -1456.012898
7061      gdb_7062                   CN(CC#N)CC#N       6.19690    0.960620    0.908740   4.0353   66.70 -0.2648 -0.0119  0.2529  1215.8214  0.117999 -358.845034 -358.836471 -358.835527 -358.878637  29.373 -1479.465419 -1487.423488 -1495.721040 -1379.811970
7062      gdb_7063                 C(C#N)C(CC#N)N       6.44641    0.920760    0.859100   4.0784   66.23 -0.2717  0.0005  0.2722  1258.1410  0.118904 -358.867180 -358.858535 -358.857591 -358.900917  30.024 -1493.362233 -1501.268847 -1509.566398 -1393.792870
7063      gdb_7064                   C#CCC(CC#C)O       6.60234    0.916780    0.856290   1.7616   73.00 -0.2549  0.0312  0.2862  1304.0142  0.126286 -346.530785 -346.521389 -346.520445 -346.565072  33.611 -1591.750625 -1600.075786 -1608.966334 -1486.509208
7064      gdb_7065                   OC(CC#C)CC#N       6.73559    0.918990    0.856790   4.6762   67.89 -0.2742  0.0135  0.2877  1274.2599  0.116147 -362.638458 -362.629471 -362.628527 -362.672509  31.429 -1510.712230 -1518.404863 -1526.702414 -1411.700095
7065      gdb_7066                 C(C#N)C(CC#N)O       6.84158    0.919710    0.857000   4.9218   62.83 -0.3101 -0.0045  0.3056  1246.1029  0.105973 -378.744404 -378.735836 -378.734892 -378.778189  29.289 -1428.590127 -1435.656506 -1443.361061 -1335.788448
7066      gdb_7067                   CC(CC#C)NC=O       3.37059    1.294040    0.997130   3.3250   71.26 -0.2498  0.0257  0.2755  1154.4977  0.140073 -363.860356 -363.851203 -363.850259 -363.894531  32.562 -1649.612602 -1658.978174 -1668.461717 -1537.307316
7067      gdb_7068                   CC(CC#C)OC=N       2.10081    1.865310    1.045480   3.3572   72.25 -0.2532  0.0281  0.2813  1120.2990  0.139226 -363.830593 -363.821330 -363.820385 -363.865070  32.622 -1630.936052 -1640.232597 -1649.715513 -1518.820274
7068      gdb_7069                   CC(CC#C)OC=O       2.12092    1.870000    1.050220   4.1018   67.55 -0.2715  0.0114  0.2828  1095.6345  0.127137 -383.734522 -383.725502 -383.724558 -383.768657  31.527 -1582.921573 -1591.482051 -1600.372598 -1477.328751
7069      gdb_7070                   CC(CC#N)NC=O       2.47144    1.586610    1.086110   5.6112   66.23 -0.2618  0.0187  0.2805  1084.4153  0.129528 -379.967060 -379.958086 -379.957142 -380.002489  30.648 -1567.966151 -1576.554867 -1585.445414 -1462.825135
7070      gdb_7071                   CC(CC#N)OC=N       2.13366    1.860170    1.052000   4.4189   67.50 -0.2695  0.0123  0.2818  1094.9253  0.128991 -379.937717 -379.928844 -379.927899 -379.971983  30.522 -1549.553154 -1558.205248 -1567.095168 -1443.682346
7071      gdb_7072                   CC(CC#N)OC=O       2.22139    1.759780    1.038870   5.8460   62.89 -0.2872 -0.0024  0.2848  1086.1043  0.116709 -399.840501 -399.831772 -399.830828 -399.874805  29.524 -1500.820178 -1508.674081 -1516.971632 -1401.710779
7072      gdb_7073                   CC(CC=O)CC#C       6.38615    0.854950    0.800590   2.2213   74.83 -0.2523 -0.0255  0.2268  1387.8874  0.150053 -347.786087 -347.776560 -347.775616 -347.821021  33.451 -1751.612307 -1761.632371 -1771.708911 -1633.405927
7073      gdb_7074                   CC(CC=O)CC#N       6.45025    0.855890    0.800960   2.2544   69.61 -0.2642 -0.0372  0.2271  1358.0483  0.139848 -363.893886 -363.884724 -363.883780 -363.928674  31.345 -1670.652979 -1680.012903 -1689.496446 -1558.732356
7074      gdb_7075                   CN(CC=O)CC#C       6.63211    0.881510    0.837290   2.3954   71.92 -0.2346 -0.0297  0.2049  1334.2330  0.138347 -363.812518 -363.803245 -363.802301 -363.846941  32.398 -1619.593826 -1628.884097 -1638.367641 -1507.444163
7075      gdb_7076                   CN(CC=O)CC#N       6.55607    0.885390    0.842340   2.1420   66.75 -0.2535 -0.0419  0.2116  1302.3826  0.128057 -379.918912 -379.909973 -379.909029 -379.953253  30.374 -1537.752848 -1546.363526 -1555.254074 -1431.929102
7076      gdb_7077                   OC(CC=O)CC#C       6.38051    0.854830    0.805730   2.9553   67.93 -0.2479 -0.0260  0.2220  1360.9616  0.126303 -383.709100 -383.699733 -383.698789 -383.743991  32.393 -1566.969039 -1575.311771 -1584.202319 -1461.850614
7077      gdb_7078                   OC(CC=O)CC#N       7.14891    0.872050    0.816970   3.6044   62.79 -0.2671 -0.0377  0.2294  1307.8127  0.116148 -399.817034 -399.808114 -399.807170 -399.851567  30.171 -1486.094424 -1493.828473 -1502.126024 -1387.128725
7078      gdb_7079                   CC(CC=O)CC=O       6.48598    0.808150    0.760170   2.1355   69.82 -0.2523 -0.0386  0.2137  1433.0397  0.149748 -384.962669 -384.953047 -384.952103 -384.998565  32.333 -1725.743249 -1735.703072 -1745.779611 -1607.884508
7079      gdb_7080                   CC(CC=O)NC=O       2.21775    1.828410    1.148350   4.6606   66.17 -0.2466 -0.0177  0.2288  1057.5653  0.139868 -401.038147 -401.028903 -401.027958 -401.073360  31.496 -1624.502202 -1633.810043 -1643.292959 -1512.592247
7080      gdb_7081                   CC(CC=O)OC=N       3.05644    1.161900    0.891080   3.4488   68.11 -0.2520 -0.0283  0.2237  1265.5039  0.139114 -401.007398 -400.998071 -400.997127 -401.042935  31.445 -1605.206928 -1614.462685 -1623.946229 -1493.500285
7081      gdb_7082                   CC(CC=O)OC=O       2.88484    1.204390    0.900110   3.5170   63.33 -0.2598 -0.0353  0.2245  1232.0311  0.126875 -420.910174 -420.901015 -420.900071 -420.945689  30.450 -1556.468931 -1564.941558 -1573.832105 -1451.486048
7082      gdb_7083                   CN(CC=O)CC=O       6.75948    0.821590    0.781270   0.2814   66.73 -0.2439 -0.0428  0.2010  1394.6470  0.138091 -400.991697 -400.982372 -400.981428 -401.026811  31.370 -1595.354409 -1604.611422 -1614.094965 -1483.382330
7083      gdb_7084                 C(C=O)C(CC=O)O       6.94426    0.828770    0.784940   2.7535   62.77 -0.2539 -0.0367  0.2172  1373.0494  0.126293 -420.888576 -420.879309 -420.878365 -420.923762  31.078 -1542.915992 -1551.320847 -1560.211395 -1437.726658
7084      gdb_7085                   CCN=C(C)NC=O       5.69365    0.952050    0.867050   1.7829   76.38 -0.2463 -0.0124  0.2339  1343.4400  0.152410 -381.160474 -381.151057 -381.150112 -381.196197  32.401 -1688.992557 -1699.080391 -1709.156303 -1570.665067
7085      gdb_7086                   CCN=C(N)NC=O       5.62711    1.025380    0.941630   0.8164   71.09 -0.2253 -0.0086  0.2167  1246.6179  0.142244 -397.224099 -397.215199 -397.214254 -397.258140  31.694 -1580.313646 -1589.836722 -1599.319638 -1467.308060
7086      gdb_7087                   CC#CC(=O)CCO       5.27315    0.788480    0.694740   2.1369   72.28 -0.2555 -0.0463  0.2092  1580.6028  0.126924 -383.727882 -383.717933 -383.716988 -383.766445  32.298 -1578.754913 -1586.732435 -1595.622355 -1475.940701
7087      gdb_7088                   CCCC(=O)C#CC       5.07471    0.789730    0.695060   3.3697   79.71 -0.2518 -0.0429  0.2089  1646.9415  0.150268 -347.808210 -347.797994 -347.797050 -347.846700  33.593 -1765.494689 -1775.082399 -1785.158939 -1649.519731
7088      gdb_7089                   CCNC(=O)C#CC       5.29303    0.842530    0.772660   3.9165   77.36 -0.2463 -0.0129  0.2333  1517.2831  0.140048 -363.876066 -363.866071 -363.865127 -363.914395  32.870 -1659.470768 -1668.307978 -1677.791521 -1549.772155
7089      gdb_7090                   CCOC(=N)C#CC       4.89763    0.875820    0.753430   1.9166   77.87 -0.2517 -0.0148  0.2369  1522.8353  0.139897 -363.851718 -363.842014 -363.841069 -363.888494  32.404 -1644.192179 -1653.211994 -1662.694910 -1533.519044
7090      gdb_7091                   CCOC(=O)C#CC       5.05596    0.873830    0.755590   2.3544   73.24 -0.2622 -0.0282  0.2340  1506.5802  0.127548 -383.752982 -383.743325 -383.742381 -383.792102  31.452 -1594.505389 -1602.666144 -1611.556691 -1492.040699
7091      gdb_7092                   CC#CC(=O)COC       5.39871    0.823460    0.724210   4.4623   73.37 -0.2549 -0.0458  0.2091  1548.4183  0.126504 -383.714219 -383.704362 -383.703418 -383.751845  31.717 -1570.181258 -1578.216510 -1587.107058 -1466.779070
7092      gdb_7093                   CCCC(=O)CC#C       7.93601    0.807300    0.747190   2.6722   74.84 -0.2470 -0.0142  0.2328  1514.7905  0.149784 -347.795566 -347.785778 -347.784834 -347.831662  33.761 -1757.560465 -1767.416749 -1777.493289 -1640.083250
7093      gdb_7094                   CCCC(=O)CC#N       8.03972    0.807470    0.747350   5.7051   69.88 -0.2705 -0.0339  0.2366  1484.7639  0.139493 -363.902524 -363.893074 -363.892130 -363.939356  31.683 -1676.073401 -1685.252603 -1694.736147 -1565.435407
7094      gdb_7095                   CCNC(=O)CC#C       3.01051    1.296110    0.965230   3.1530   71.73 -0.2440  0.0319  0.2758  1211.6206  0.140075 -363.869336 -363.859972 -363.859027 -363.904995  32.672 -1655.247633 -1664.480800 -1673.963716 -1543.873570
7095      gdb_7096                   CCNC(=O)CC#N       3.04787    1.302260    0.972090   1.2866   66.97 -0.2662  0.0129  0.2791  1182.4560  0.129751 -379.976036 -379.967016 -379.966072 -380.011578  30.658 -1573.598672 -1582.158522 -1591.049070 -1468.528565
7096      gdb_7097                   CCOC(=N)CC#C       7.69879    0.894320    0.813320   1.0984   71.95 -0.2635  0.0315  0.2950  1387.7217  0.139738 -363.842780 -363.833555 -363.832611 -363.877327  32.363 -1638.583504 -1647.903895 -1657.387438 -1526.511651
7097      gdb_7098                   CCOC(=N)CC#N       7.68508    0.897180    0.815580   3.8914   67.10 -0.2801  0.0122  0.2923  1356.5578  0.129356 -379.948858 -379.939978 -379.939034 -379.983284  30.365 -1556.544232 -1565.191934 -1574.082481 -1450.773825
7098      gdb_7099                   CCOC(=O)CC#C       3.97327    1.197190    0.999380   1.5605   67.04 -0.2586  0.0097  0.2683  1178.7527  0.127544 -383.743140 -383.734023 -383.733079 -383.778535  31.392 -1588.329445 -1596.829055 -1605.719602 -1483.527285
7099      gdb_7100                   CCOC(=O)CC#N       8.05611    0.892400    0.815600   5.6532   62.99 -0.2933 -0.0066  0.2868  1347.2193  0.116846 -399.850285 -399.841382 -399.840438 -399.885499  29.572 -1506.959726 -1514.704442 -1523.001994 -1408.421360
7100      gdb_7101                   COCC(=O)CC#C       2.72815    1.486280    1.146950   1.7165   66.70 -0.2397 -0.0310  0.2087  1075.4054  0.126658 -383.702881 -383.693580 -383.692636 -383.738272  31.761 -1563.066561 -1571.450708 -1580.341256 -1458.261890
7101      gdb_7102                   COCC(=O)CC#N       8.29654    0.847390    0.785340   6.4782   63.71 -0.2737 -0.0371  0.2366  1386.9658  0.115613 -399.807207 -399.798105 -399.797161 -399.842502  29.867 -1479.927893 -1487.547735 -1495.845287 -1381.440356
7102      gdb_7103                   C#CCC(=O)CCO       8.30825    0.808410    0.746830   1.5042   67.31 -0.2511 -0.0182  0.2329  1445.1263  0.126333 -383.715531 -383.705919 -383.704975 -383.752699  32.484 -1571.004550 -1579.193542 -1588.084089 -1467.314962
7103      gdb_7104                 C(CO)C(=O)CC#N       8.37778    0.808770    0.747730   4.8752   62.45 -0.2748 -0.0378  0.2370  1414.6223  0.116099 -399.822183 -399.812972 -399.812028 -399.858245  30.397 -1489.325468 -1496.876911 -1505.174463 -1391.319230
7104      gdb_7105                   CCCC(=N)NC=O       7.06993    0.861950    0.779310   4.4721   71.14 -0.2504 -0.0187  0.2317  1446.0517  0.153432 -381.163789 -381.154674 -381.153729 -381.198356  31.732 -1691.072749 -1701.350091 -1711.426003 -1572.019859
7105      gdb_7106                   CCCC(=N)OC=O       6.30296    0.835810    0.759410   2.0851   67.61 -0.2872 -0.0254  0.2618  1470.0608  0.139890 -401.034163 -401.025048 -401.024104 -401.068956  31.101 -1622.002206 -1631.390996 -1640.874539 -1509.828697
7106      gdb_7107                   CCCC(=O)CC=O       4.81794    0.838910    0.772800   2.6221   70.45 -0.2488 -0.0379  0.2109  1490.8320  0.150235 -384.975609 -384.966051 -384.965107 -385.011701  32.339 -1733.863215 -1743.863199 -1753.939738 -1616.127467
7107      gdb_7108                   CCCC(=O)NC=N       7.25894    0.857310    0.777740   4.8956   72.47 -0.2385 -0.0098  0.2287  1464.6879  0.152733 -381.157322 -381.147833 -381.146889 -381.193230  32.268 -1687.014648 -1697.057302 -1707.133842 -1568.803248
7108      gdb_7109                   CCCC(=O)NC=O       7.34586    0.855430    0.777170   5.5027   67.62 -0.2491 -0.0277  0.2214  1439.6459  0.140323 -401.057572 -401.048312 -401.047368 -401.092956  31.211 -1636.691564 -1645.989365 -1655.472908 -1524.888913
7109      gdb_7110                   CCCC(=O)OC=N       7.19412    0.832870    0.756830   1.2038   68.44 -0.2748 -0.0211  0.2536  1484.3306  0.140128 -401.042584 -401.033374 -401.032430 -401.077683  31.084 -1627.286459 -1636.615636 -1646.099179 -1515.304968
7110      gdb_7111                   CCNC(=O)CC=O       5.89029    0.865700    0.816410   3.8913   67.72 -0.2467 -0.0260  0.2207  1405.6316  0.140027 -401.045556 -401.036162 -401.035218 -401.081784  31.595 -1629.151416 -1638.365131 -1647.848674 -1517.878383
7111      gdb_7112                   CCNC(=O)NC=N       6.40545    0.898960    0.854650   2.8605   70.81 -0.2468  0.0091  0.2558  1367.1430  0.142313 -397.231709 -397.222468 -397.221524 -397.266695  31.809 -1585.088989 -1594.398085 -1603.881629 -1472.676399
7112      gdb_7113                   CCNC(=O)NC=O       7.10654    0.916120    0.836070   6.4203   65.50 -0.2497 -0.0061  0.2436  1345.8341  0.129391 -417.117898 -417.108654 -417.107709 -417.154239  30.907 -1525.942501 -1534.361161 -1543.251081 -1421.117750
7113      gdb_7114                   CCNC(=O)OC=N       6.50330    0.916410    0.858200   2.3305   66.04 -0.2661  0.0056  0.2717  1344.4066  0.129754 -417.107069 -417.098068 -417.097124 -417.142448  30.347 -1519.147206 -1527.718351 -1536.608899 -1413.718791
7114      gdb_7115                   CCOC(=N)CC=O       3.68369    1.064440    0.885050   2.2159   67.70 -0.2541 -0.0313  0.2229  1302.0527  0.139734 -401.019485 -401.010266 -401.009322 -401.054886  31.204 -1612.791629 -1622.115158 -1631.598701 -1500.999645
7115      gdb_7116                   CCOC(=N)NC=O       7.15861    0.959120    0.854820   3.9257   64.54 -0.2598 -0.0127  0.2470  1307.4714  0.130023 -417.101468 -417.092779 -417.091835 -417.135385  29.953 -1515.632528 -1524.399456 -1533.290004 -1409.286695
7116      gdb_7117                   CCOC(=O)CC=O       5.48260    0.891440    0.812870   3.1483   63.50 -0.2575 -0.0307  0.2269  1388.3464  0.127314 -420.924011 -420.914858 -420.913914 -420.959673  30.347 -1565.151773 -1573.628165 -1582.518712 -1460.261134
7117      gdb_7118                   CCOC(=O)NC=N       7.33647    0.952560    0.852060   4.1256   65.80 -0.2529  0.0008  0.2537  1326.1363  0.129773 -417.101280 -417.092304 -417.091360 -417.135970  30.267 -1515.514556 -1524.101389 -1532.991937 -1409.653788
7118      gdb_7119                   CCOC(=O)NC=O       7.42526    0.951300    0.852240   5.0684   61.07 -0.2626 -0.0170  0.2456  1300.9501  0.117402 -437.001710 -436.992948 -436.992004 -437.036212  29.176 -1465.304424 -1473.136991 -1481.434542 -1366.063248
7119      gdb_7120          C[NH2+]CC(=O)[CH-]C=O       7.88719    0.793440    0.737860   7.0835   73.69 -0.2244 -0.0316  0.1928  1494.5237  0.141351 -401.006979 -400.998114 -400.997170 -401.041024  30.868 -1604.944001 -1614.489668 -1623.973212 -1492.301116
7120      gdb_7121                   CNCC(=O)OC=N       6.29038    0.938520    0.890700   1.1452   64.60 -0.2342 -0.0254  0.2089  1298.9944  0.129298 -417.076141 -417.067190 -417.066245 -417.110679  30.226 -1499.739607 -1508.342128 -1517.232048 -1393.783458
7121      gdb_7122                   COCC(=N)NC=O       4.99159    1.072370    0.897390   4.9761   64.72 -0.2511 -0.0217  0.2295  1245.6273  0.129936 -417.077292 -417.068522 -417.067577 -417.111495  29.744 -1500.461870 -1509.177970 -1518.067890 -1394.295505
7122      gdb_7123                   COCC(=N)OC=O       3.25594    1.291290    1.096420   2.4381   60.01 -0.2738 -0.0335  0.2403  1095.6886  0.116272 -436.940172 -436.931288 -436.930344 -436.975455  29.198 -1426.688775 -1434.444786 -1442.742337 -1327.937683
7123      gdb_7124                   COCC(=O)CC=O       4.29176    0.978620    0.821680   4.4932   63.07 -0.2478 -0.0313  0.2166  1346.2314  0.125910 -420.884191 -420.874684 -420.873740 -420.920672  30.814 -1540.164365 -1548.418618 -1557.309166 -1435.787655
7124      gdb_7125                   COCC(=O)NC=N       7.66594    0.900300    0.813960   5.9650   66.27 -0.2415 -0.0123  0.2292  1369.9905  0.128650 -417.061632 -417.052369 -417.051425 -417.097149  30.552 -1490.635079 -1499.041817 -1507.932365 -1385.293261
7125      gdb_7126                   COCC(=O)NC=O       7.76643    0.898250    0.813400   6.5460   61.50 -0.2526 -0.0305  0.2221  1345.2121  0.116247 -436.961688 -436.952659 -436.951714 -436.996749  29.493 -1440.190258 -1447.855281 -1456.152205 -1341.299860
7126      gdb_7127                   COCC(=O)OC=N       7.63823    0.873910    0.791990   1.2570   62.09 -0.2732 -0.0240  0.2492  1387.0673  0.116156 -436.947782 -436.938818 -436.937873 -436.982566  29.320 -1431.464118 -1439.169929 -1447.466853 -1332.399900
7127      gdb_7128                 C(CO)C(=N)NC=O       7.32670    0.863740    0.780100   3.2126   63.72 -0.2534 -0.0215  0.2318  1375.3176  0.130034 -417.084339 -417.075441 -417.074497 -417.118679  30.476 -1504.883926 -1513.519705 -1522.410253 -1398.803530
7128      gdb_7129                   OCCC(=N)OC=O       6.60555    0.834550    0.758790   2.7578   60.32 -0.2746 -0.0284  0.2462  1402.6713  0.116430 -436.953847 -436.944944 -436.943999 -436.988434  29.848 -1435.269960 -1443.014049 -1451.310973 -1336.082123
7129      gdb_7130                 C(CO)C(=O)CC=O       5.16094    0.827320    0.765330   2.4597   63.11 -0.2513 -0.0394  0.2119  1433.6513  0.126724 -420.895270 -420.885912 -420.884968 -420.931219  31.101 -1547.116537 -1555.464289 -1564.354837 -1442.405993
7130      gdb_7131                 C(CO)C(=O)NC=N       7.52875    0.859020    0.778470   3.5999   64.99 -0.2415 -0.0128  0.2287  1393.9195  0.129315 -417.077518 -417.068243 -417.067299 -417.113141  31.005 -1500.603687 -1509.002895 -1517.893443 -1395.328385
7131      gdb_7132                 C(CO)C(=O)NC=O       7.62028    0.857150    0.777900   4.3275   60.22 -0.2522 -0.0308  0.2214  1368.9205  0.116883 -436.977556 -436.968507 -436.967563 -437.012715  29.952 -1450.147571 -1457.800043 -1466.097595 -1351.318669
7132      gdb_7133                   OCCC(=O)OC=N       7.52163    0.833090    0.757010   2.0716   61.13 -0.2769 -0.0243  0.2525  1415.0860  0.116683 -436.961849 -436.952873 -436.951928 -436.996664  29.800 -1440.291287 -1447.989568 -1456.286492 -1341.246522
7133      gdb_7134                    CCCC(=O)CCC       6.63774    0.721930    0.667050   2.3505   79.61 -0.2397 -0.0054  0.2343  1771.7760  0.197375 -350.243428 -350.232881 -350.231937 -350.280524  36.263 -2037.912661 -2050.846877 -2063.295400 -1894.321032
7134      gdb_7135                    CCCC(=O)CCO       6.89158    0.721160    0.666170   1.0637   72.23 -0.2438 -0.0091  0.2346  1699.2082  0.174010 -386.163476 -386.153184 -386.152240 -386.200164  34.968 -1851.408829 -1862.725326 -1873.987858 -1720.676114
7135      gdb_7136                    CCCC(=O)COC       6.96088    0.753190    0.695440   3.4067   73.44 -0.2427 -0.0083  0.2343  1668.1378  0.173420 -386.149379 -386.139116 -386.138171 -386.186115  34.440 -1842.562834 -1853.897529 -1865.159433 -1711.860240
7136      gdb_7137                    CCCC(=O)NCC       5.28513    0.805570    0.773270   3.2990   77.33 -0.2400  0.0375  0.2775  1592.3245  0.187352 -366.311995 -366.301716 -366.300772 -366.349263  35.395 -1932.334899 -1944.548107 -1956.403635 -1795.228575
7137      gdb_7138                    CCCC(=O)OCC       6.33564    0.801430    0.727390   1.7305   73.00 -0.2645  0.0214  0.2860  1614.8855  0.174617 -386.192519 -386.182452 -386.181508 -386.229129  34.178 -1869.633573 -1881.091259 -1892.353791 -1738.851912
7138      gdb_7139                    CCNC(=O)CCO       5.67698    0.797300    0.761270   2.2726   69.89 -0.2431  0.0345  0.2777  1535.5589  0.163870 -402.232298 -402.222192 -402.221248 -402.269576  34.169 -1745.991082 -1756.535115 -1767.204651 -1622.005971
7139      gdb_7140                    CCNC(=O)COC       3.53761    1.054330    0.864380   3.3501   70.56 -0.2410  0.0396  0.2806  1381.5886  0.163874 -402.225661 -402.215757 -402.214813 -402.262054  33.429 -1741.826305 -1752.497095 -1763.166631 -1617.285848
7140      gdb_7141                    CCNC(=O)NCC       6.44101    0.812010    0.755620   3.5388   74.87 -0.2361  0.0688  0.3049  1577.6554  0.176173 -382.369630 -382.359380 -382.358436 -382.406727  35.103 -1819.897209 -1831.239434 -1842.501966 -1689.060955
7141      gdb_7142                    CCNC(=O)OCC       5.73760    0.886140    0.832800   2.3231   70.15 -0.2470  0.0654  0.3124  1456.9584  0.164069 -402.254154 -402.244276 -402.243332 -402.290527  33.561 -1759.705918 -1770.393024 -1781.062560 -1635.152912
7142      gdb_7143                    CCOC(=N)CCO       3.52319    0.989820    0.815690   1.6054   69.91 -0.2560  0.0290  0.2850  1419.2649  0.164074 -402.206670 -402.196939 -402.195995 -402.242336  33.574 -1729.909281 -1740.688631 -1751.358166 -1604.912626
7143      gdb_7144                    CCOC(=N)COC       6.54899    0.837810    0.756870   2.1665   70.77 -0.2574  0.0385  0.2960  1530.0349  0.163345 -402.199112 -402.189285 -402.188341 -402.234821  33.196 -1725.166568 -1735.885677 -1746.555212 -1600.196896
7144      gdb_7145                    CCOC(=N)OCC       5.73649    0.894950    0.789470   1.4112   70.64 -0.2533  0.0639  0.3172  1488.4609  0.163542 -402.217281 -402.207607 -402.206663 -402.252679  33.228 -1736.567779 -1747.382897 -1758.052432 -1611.402951
7145      gdb_7146                    CCOC(=O)CCO       6.59489    0.800800    0.726960   0.6032   65.69 -0.2672  0.0180  0.2852  1544.5773  0.151240 -422.112319 -422.102499 -422.101555 -422.148488  32.890 -1682.974118 -1692.809066 -1702.885606 -1565.030664
7146      gdb_7147                    CCOC(=O)CNC       5.54711    0.902900    0.861710   1.8050   69.16 -0.2235  0.0168  0.2403  1414.9575  0.163942 -402.226687 -402.216925 -402.215981 -402.262460  33.251 -1742.470129 -1753.230026 -1763.899561 -1617.540617
7147      gdb_7148                    CCOC(=O)COC       6.65945    0.839370    0.759600   2.7795   66.66 -0.2622  0.0184  0.2806  1515.3408  0.150634 -422.098045 -422.088200 -422.087255 -422.134447  32.413 -1674.017054 -1683.836315 -1693.912227 -1556.219810
7148      gdb_7149                    COCC(=O)CCO       7.31707    0.751630    0.693370   2.1213   66.03 -0.2471 -0.0122  0.2349  1598.0336  0.150026 -422.069380 -422.059314 -422.058370 -422.106172  33.167 -1656.029509 -1665.710090 -1675.786630 -1538.476993
7149      gdb_7150                    COCC(=O)COC       7.35984    0.786490    0.725080   4.4480   67.19 -0.2459 -0.0121  0.2338  1567.5617  0.149533 -422.054365 -422.044418 -422.043474 -422.090373  32.628 -1646.607461 -1656.362716 -1666.439256 -1528.562978
7150      gdb_7151                  C(CO)C(=O)CCO       7.16354    0.720150    0.665070   0.2333   64.89 -0.2479 -0.0129  0.2350  1627.0430  0.150629 -422.083396 -422.073356 -422.072412 -422.119699  33.675 -1664.824675 -1674.521572 -1684.598111 -1546.965307
7151      gdb_7152                    CC#CC(C)CCO       4.03862    0.797940    0.691700   1.2309   80.76 -0.2408  0.0622  0.3030  1650.5814  0.174161 -348.981232 -348.970539 -348.969595 -349.018835  36.129 -1873.724931 -1884.790425 -1896.052956 -1743.822411
7152      gdb_7153                    CC#CC(O)CCO       4.48766    0.791060    0.698380   0.7266   73.56 -0.2500  0.0389  0.2888  1606.1870  0.150594 -384.905905 -384.895478 -384.894534 -384.943028  34.917 -1690.123328 -1699.578006 -1709.654546 -1573.034541
7153      gdb_7154                    CCCC(C)C#CC       3.93739    0.798760    0.692700   0.0702   88.15 -0.2389  0.0644  0.3034  1715.7300  0.197605 -313.061838 -313.050927 -313.049983 -313.100334  37.378 -2060.639155 -2073.345584 -2085.794108 -1918.182061
7154      gdb_7155                    CCCC(O)C#CC       4.37696    0.791460    0.699770   1.8140   80.99 -0.2476  0.0414  0.2889  1671.1840  0.174022 -348.986255 -348.975627 -348.974683 -349.023531  36.176 -1876.876909 -1887.983191 -1899.245722 -1746.769193
7155      gdb_7156                    CCOC(C)C#CC       3.79988    0.882040    0.748760   0.8210   81.79 -0.2403  0.0492  0.2894  1585.6839  0.173278 -348.978367 -348.967682 -348.966737 -349.016214  35.880 -1871.927118 -1882.997632 -1894.259536 -1742.177710
7156      gdb_7157                    COCC(C)C#CC       4.45901    0.822920    0.723370   1.1243   81.40 -0.2431  0.0626  0.3057  1613.3423  0.173882 -348.976815 -348.966191 -348.965246 -349.014316  35.579 -1870.953224 -1882.062016 -1893.323920 -1740.986697
7157      gdb_7158                    COCC(O)C#CC       2.52038    1.143050    0.824210   2.0791   73.60 -0.2486  0.0374  0.2859  1413.1076  0.150136 -384.896670 -384.886207 -384.885263 -384.934489  34.443 -1684.328282 -1693.760370 -1703.836910 -1567.676242
7158      gdb_7159                    CC(CCO)CC#C       5.91769    0.791640    0.736720   1.4539   77.47 -0.2595  0.0524  0.3118  1526.8985  0.174123 -348.971334 -348.961221 -348.960277 -349.006601  35.983 -1867.513847 -1878.943296 -1890.205828 -1736.145466
7159      gdb_7160                    CC(CCO)CC#N       5.97173    0.793090    0.737260   3.9757   72.34 -0.2750  0.0325  0.3075  1494.9201  0.163948 -365.080363 -365.070625 -365.069681 -365.115478  33.845 -1787.326355 -1798.101939 -1808.771475 -1662.239966
7160      gdb_7161                    CCCC(C)CC#C       5.75609    0.791670    0.737470   0.7521   84.89 -0.2581  0.0557  0.3137  1595.2006  0.197544 -313.051506 -313.041186 -313.040242 -313.086925  37.251 -2054.155732 -2067.233019 -2079.681543 -1909.767793
7161      gdb_7162                    CCCC(C)CC#N       5.80930    0.792850    0.737780   4.1319   79.72 -0.3119  0.0356  0.3475  1563.5097  0.187384 -329.160739 -329.150794 -329.149850 -329.196009  35.111 -1974.096251 -1986.519674 -1998.375202 -1835.992188
7162      gdb_7163                    CCCC(O)CC#C       6.56802    0.796760    0.747410   1.6779   77.91 -0.2545  0.0493  0.3037  1547.3832  0.173803 -348.976649 -348.966545 -348.965601 -349.011845  36.116 -1870.849058 -1882.284154 -1893.546686 -1739.436123
7163      gdb_7164                    CCCC(O)CC#N       6.64235    0.797220    0.747490   4.9948   72.89 -0.2852  0.0298  0.3150  1516.7579  0.163667 -365.085216 -365.075524 -365.074580 -365.120185  33.947 -1790.371656 -1801.176106 -1811.845641 -1665.193650
7164      gdb_7165                    CCCN(C)CC#N       5.91166    0.837160    0.785150   4.2237   77.02 -0.2351  0.0234  0.2585  1481.4350  0.175765 -345.186575 -345.176820 -345.175876 -345.221663  34.041 -1841.704402 -1853.357872 -1864.620403 -1709.863506
7165      gdb_7166                    CCOC(C)CC#C       2.41838    1.375130    0.937130   1.3842   77.51 -0.2487  0.0579  0.3066  1288.3534  0.173280 -348.972200 -348.962052 -348.961107 -349.008022  35.810 -1868.057270 -1879.464756 -1890.726660 -1737.037156
7166      gdb_7167                    CCOC(C)CC#N       2.41412    1.403070    0.947250   4.3583   72.70 -0.2655  0.0376  0.3030  1254.1105  0.163190 -365.081499 -365.071770 -365.070825 -365.116936  33.650 -1788.039205 -1798.820437 -1809.489345 -1663.154874
7167      gdb_7168                    CN(CCO)CC#N       3.22729    1.185270    1.033470   4.0183   69.41 -0.2503  0.0161  0.2664  1180.7692  0.153058 -381.109981 -381.100893 -381.099949 -381.144259  32.106 -1657.307745 -1667.602030 -1677.678569 -1538.073505
7168      gdb_7169                    COCC(C)CC#C       6.23605    0.833550    0.776740   1.3949   78.27 -0.2550  0.0545  0.3094  1486.5619  0.173708 -348.965572 -348.955490 -348.954546 -349.000758  35.484 -1863.898140 -1875.347042 -1886.609574 -1732.478930
7169      gdb_7170                    COCC(C)CC#N       6.30293    0.834890    0.777250   4.6680   73.17 -0.2675  0.0342  0.3017  1455.1385  0.163533 -365.074333 -365.064627 -365.063683 -365.109364  33.350 -1783.542475 -1794.338140 -1805.007676 -1658.403376
7170      gdb_7171                    COCC(O)CC#C       4.25109    0.980120    0.833000   2.3099   71.19 -0.2545  0.0505  0.3051  1368.3818  0.150060 -384.889097 -384.879194 -384.878250 -384.924295  34.383 -1679.576157 -1689.359650 -1699.436189 -1561.279415
7171      gdb_7172                    COCC(O)CC#N       7.23352    0.843550    0.792690   6.0703   66.36 -0.2809  0.0362  0.3170  1403.6782  0.140331 -400.999914 -400.990620 -400.989675 -401.034575  31.816 -1600.510650 -1609.787116 -1619.270032 -1488.254310
7172      gdb_7173                    OCCC(O)CC#C       6.77141    0.796790    0.746470   0.8258   70.45 -0.2566  0.0463  0.3029  1479.2919  0.150422 -384.896658 -384.886766 -384.885822 -384.931725  34.831 -1684.320752 -1694.111148 -1704.187687 -1565.941807
7173      gdb_7174                    OCCC(O)CC#N       6.84458    0.797470    0.746830   4.3776   65.49 -0.2750  0.0268  0.3017  1448.4144  0.140262 -401.005008 -400.995527 -400.994583 -401.039845  32.664 -1603.707181 -1612.866302 -1622.349846 -1491.561283
7174      gdb_7175                    CC(CCO)CC=O       5.97607    0.751710    0.700980   3.1663   72.51 -0.2488 -0.0209  0.2280  1574.0816  0.173922 -386.148286 -386.138128 -386.137184 -386.184460  34.782 -1841.876967 -1853.277550 -1864.540082 -1710.821712
7175      gdb_7176                    CC(CCO)NC=O       2.35006    1.381020    0.962590   2.5243   69.04 -0.2509  0.0305  0.2814  1230.2707  0.163974 -402.224584 -402.214757 -402.213813 -402.260225  33.964 -1741.150477 -1751.869586 -1762.539122 -1616.138134
7176      gdb_7177                    CC(CCO)OC=N       3.03278    1.058550    0.826880   2.6308   70.71 -0.2577  0.0223  0.2800  1378.4362  0.163267 -402.195342 -402.185511 -402.184567 -402.230854  33.932 -1722.800859 -1733.517458 -1744.186993 -1597.707567
7177      gdb_7178                    CC(CCO)OC=O       2.85545    1.094610    0.833730   3.1715   65.91 -0.2708  0.0051  0.2759  1343.8508  0.150972 -422.098808 -422.089122 -422.088177 -422.134350  32.961 -1674.495844 -1684.414879 -1694.490791 -1556.158942
7178      gdb_7179                    CCCC(C)CC=O       5.81288    0.752350    0.702360   2.8442   79.88 -0.2471 -0.0191  0.2280  1643.7668  0.197328 -350.228652 -350.218271 -350.217327 -350.265032  36.058 -2028.640588 -2041.678970 -2054.127494 -1884.599662
7179      gdb_7180                    CCCC(C)NC=O       2.55301    1.218190    0.920960   3.5594   76.54 -0.2482  0.0345  0.2827  1338.3961  0.187278 -366.304557 -366.294467 -366.293523 -366.341111  35.238 -1927.667487 -1939.999294 -1951.854822 -1790.113122
7180      gdb_7181                    CCCC(C)OC=O       2.73288    1.125120    0.842560   4.0280   73.31 -0.2742  0.0106  0.2847  1394.2675  0.174387 -386.179251 -386.169350 -386.168406 -386.215039  34.179 -1861.307783 -1872.869636 -1884.132168 -1730.010310
7181      gdb_7182                    CCCC(O)CC=O       5.73168    0.759520    0.706430   3.3146   72.88 -0.2427 -0.0199  0.2228  1608.3899  0.173894 -386.154951 -386.144903 -386.143959 -386.190776  34.838 -1846.059314 -1857.528924 -1868.791455 -1714.785059
7182      gdb_7183                    CCOC(C)CC=O       2.79274    1.122070    0.849020   3.2788   73.22 -0.2403 -0.0171  0.2232  1379.3570  0.173278 -386.150794 -386.140669 -386.139725 -386.187012  34.622 -1843.450760 -1854.872051 -1866.134582 -1712.423115
7183      gdb_7184                    CN(CCO)CC=O       3.24397    1.104360    0.960600   2.2790   69.57 -0.2419 -0.0325  0.2094  1252.2392  0.163207 -402.182386 -402.172963 -402.172019 -402.217306  33.007 -1714.670853 -1725.643475 -1736.313010 -1589.206076
7184      gdb_7185                    COCC(C)CC=O       6.29480    0.788070    0.737040   3.0668   73.43 -0.2505 -0.0210  0.2294  1535.5593  0.173481 -386.143252 -386.133110 -386.132166 -386.179303  34.316 -1838.718087 -1850.128710 -1861.391242 -1707.585648
7185      gdb_7186                    COCC(C)NC=O       4.12058    1.040420    0.927360   4.1258   70.36 -0.2452  0.0367  0.2819  1292.6523  0.163874 -402.219904 -402.210212 -402.209268 -402.255435  33.195 -1738.213735 -1749.017558 -1759.687093 -1613.132366
7186      gdb_7187                    COCC(C)OC=N       3.14931    1.245040    1.023270   2.8587   70.87 -0.2529  0.0221  0.2750  1201.7022  0.163100 -402.185397 -402.175660 -402.174716 -402.220770  33.293 -1716.560282 -1727.335867 -1738.005402 -1591.379767
7187      gdb_7188                    COCC(C)OC=O       4.53855    0.901880    0.792910   3.7885   67.14 -0.2705  0.0080  0.2786  1422.6642  0.150631 -422.090822 -422.081125 -422.080181 -422.126687  32.392 -1669.484557 -1679.396689 -1689.473229 -1551.350340
7188      gdb_7189                    COCC(O)CC=O       4.21278    0.931600    0.803270   3.5631   66.21 -0.2490 -0.0180  0.2310  1400.9457  0.150122 -422.068293 -422.058488 -422.057544 -422.103940  33.053 -1655.347407 -1665.191768 -1675.268307 -1537.076393
7189      gdb_7190                    OCCC(O)CC=O       5.88576    0.758330    0.704590   3.1943   65.51 -0.2447 -0.0218  0.2229  1540.2312  0.150495 -422.074730 -422.064899 -422.063955 -422.110402  33.554 -1659.386682 -1669.214728 -1679.291268 -1541.131356
7190      gdb_7191                     CC(CCO)CCO       4.88306    0.718000    0.653010   2.6598   75.28 -0.2615  0.0766  0.3381  1714.3020  0.198154 -387.332486 -387.321773 -387.320829 -387.368899  37.258 -1957.121505 -1969.950926 -1982.399450 -1812.845263
7191      gdb_7192                     CCCC(C)CCC       4.68010    0.719910    0.656130   0.0897   89.88 -0.2935  0.0861  0.3796  1854.9659  0.245049 -315.492764 -315.481670 -315.480726 -315.529351  39.753 -2330.363858 -2346.509665 -2361.330172 -2159.966927
7192      gdb_7193                     CCCC(C)CCO       4.78057    0.719080    0.654640   1.3804   82.57 -0.2610  0.0809  0.3419  1784.4509  0.221625 -351.412680 -351.401793 -351.400849 -351.449117  38.496 -2143.777194 -2158.275162 -2171.909678 -1986.401075
7193      gdb_7194                     CCCC(C)COC       5.22130    0.747430    0.686140   0.9171   83.35 -0.2503  0.0868  0.3371  1743.6842  0.221268 -351.407890 -351.397076 -351.396132 -351.444132  37.959 -2140.771426 -2155.315202 -2168.949718 -1983.272942
7194      gdb_7195                     CCCC(C)OCC       2.66915    1.052410    0.802840   0.9629   83.21 -0.2458  0.0875  0.3333  1543.3559  0.220822 -351.416770 -351.405922 -351.404978 -351.453327  38.292 -2146.343706 -2160.866147 -2174.500663 -1989.042888
7195      gdb_7196                     CCCC(CCC)O       5.58597    0.715230    0.665900   1.2801   82.81 -0.2601  0.0724  0.3325  1805.1952  0.221360 -351.421654 -351.410832 -351.409888 -351.457895  38.569 -2149.408460 -2163.947216 -2177.581732 -1991.909349
7196      gdb_7197                     CCCC(O)CCO       5.73205    0.714170    0.664150   0.2259   75.47 -0.2580  0.0707  0.3287  1734.4584  0.197972 -387.341796 -387.331189 -387.330245 -387.377884  37.296 -1962.963614 -1975.859551 -1988.308075 -1818.483431
7197      gdb_7198                     CCCC(O)COC       3.19468    0.932830    0.760220   1.7429   75.96 -0.2567  0.0731  0.3298  1566.6505  0.197690 -387.333660 -387.323107 -387.322163 -387.369754  36.777 -1957.858200 -1970.788023 -1983.236547 -1813.381783
7198      gdb_7199                     CCOC(C)CCO       2.70691    1.044620    0.799360   1.7884   75.69 -0.2458  0.0814  0.3272  1483.9115  0.197478 -387.337184 -387.326549 -387.325605 -387.373649  37.048 -1960.069542 -1972.947909 -1985.396433 -1815.825931
7199      gdb_7200                     CCOC(C)COC       4.90975    0.829820    0.746490   0.1862   76.84 -0.2479  0.0897  0.3376  1599.1812  0.197011 -387.328702 -387.318017 -387.317073 -387.365266  36.549 -1954.747011 -1967.594003 -1980.042526 -1810.565523
7200      gdb_7201                     COCC(C)CCO       5.35362    0.746420    0.684630   0.4062   76.07 -0.2515  0.0797  0.3312  1673.3830  0.197843 -387.327874 -387.317260 -387.316315 -387.363972  36.709 -1954.227433 -1967.118978 -1979.566874 -1809.753526
7201      gdb_7202                     CC(COC)COC       5.76194    0.779410    0.718840   1.9285   76.83 -0.2495  0.0849  0.3344  1634.3674  0.197270 -387.321767 -387.311118 -387.310174 -387.357991  36.259 -1950.395236 -1963.264818 -1975.713342 -1806.000395
7202      gdb_7203                     COCC(O)CCO       3.24831    0.934350    0.761190   0.8363   68.75 -0.2567  0.0709  0.3275  1501.6881  0.174242 -423.253592 -423.243235 -423.242291 -423.289611  35.519 -1771.281577 -1782.556659 -1793.819190 -1639.873035
7203      gdb_7204                     COCC(COC)O       3.78919    0.948630    0.793040   1.6707   69.40 -0.2546  0.0764  0.3310  1470.7195  0.174340 -423.248914 -423.238748 -423.237804 -423.284704  34.666 -1768.346090 -1779.741026 -1791.003557 -1636.793848
7204      gdb_7205                   C(CO)C(CCO)O       5.88720    0.712830    0.662210   1.3464   68.17 -0.2581  0.0685  0.3265  1664.1213  0.174576 -423.261808 -423.251415 -423.250471 -423.297746  36.020 -1776.437191 -1787.689682 -1798.952214 -1644.977820
7205      gdb_7206                CC#CC(=O)C(=O)C       4.43770    1.115600    0.901390   1.6456   69.88 -0.2447 -0.0921  0.1526  1251.6870  0.102812 -382.546926 -382.537414 -382.536469 -382.584170  30.555 -1465.546014 -1472.020652 -1479.724580 -1375.275080
7206      gdb_7207                CC#CC(=O)C(=N)N       4.51065    1.131380    0.910430   1.1764   71.52 -0.2455 -0.0700  0.1755  1227.1634  0.105354 -378.720016 -378.710969 -378.710025 -378.755315  30.686 -1413.286437 -1420.052239 -1427.756795 -1321.434808
7207      gdb_7208                CC#CC(=O)C(=O)N       4.45635    1.142490    0.914540   0.7270   66.27 -0.2443 -0.0814  0.1628  1206.0237  0.093048 -398.622370 -398.613324 -398.612380 -398.658847  29.833 -1364.283632 -1370.161509 -1377.273068 -1279.908772
7208      gdb_7209                 CC#CC(=O)C(C)C       3.94757    1.052130    0.895640   3.4346   78.90 -0.2496 -0.0443  0.2054  1345.3278  0.150267 -347.808305 -347.798166 -347.797222 -347.845235  34.102 -1765.554302 -1775.190331 -1785.266870 -1648.600430
7209      gdb_7210                 CC#CC(=O)C(C)O       4.08744    1.071770    0.895440   4.3638   72.43 -0.2640 -0.0605  0.2034  1286.6438  0.126930 -383.737045 -383.727437 -383.726493 -383.773716  32.387 -1584.504778 -1592.696281 -1601.586828 -1480.503319
7210      gdb_7211                 CC#CC(=O)N(C)C       4.16316    1.123780    0.899900   3.8024   77.92 -0.2371 -0.0136  0.2235  1293.9204  0.139559 -363.867583 -363.857561 -363.856617 -363.904214  32.933 -1654.147609 -1662.967876 -1672.451420 -1543.383486
7211      gdb_7212                 CC#CC(C)C(C)=O       3.45460    1.119500    0.948770   2.9967   76.93 -0.2333 -0.0126  0.2208  1281.3988  0.149782 -347.808293 -347.797995 -347.797051 -347.845450  34.450 -1765.546772 -1775.083026 -1785.159566 -1648.735344
7212      gdb_7213                 CC#CC(C)C(N)=O       3.74785    1.150840    0.917430   3.8980   73.72 -0.2349  0.0341  0.2691  1261.0824  0.139899 -363.883071 -363.873155 -363.872211 -363.919344  33.827 -1663.866469 -1672.753251 -1682.236795 -1552.877697
7213      gdb_7214                 CC#CC(N)C(N)=O       3.65667    1.177630    0.928380   4.1494   69.90 -0.2328  0.0250  0.2578  1231.4008  0.129265 -379.924935 -379.915276 -379.914332 -379.960395  33.183 -1541.532334 -1549.691206 -1558.581754 -1436.410772
7214      gdb_7215         CC#CC([NH3+])C([O-])=O       3.77064    1.144580    0.923100   5.1819   66.16 -0.2483  0.0145  0.2628  1230.7044  0.117690 -399.804601 -399.795559 -399.794615 -399.840104  30.660 -1478.292605 -1485.950097 -1494.247649 -1379.935589
7215      gdb_7216                 CC#CC(O)C(C)=O       3.20876    1.198690    0.969570   3.2819   69.95 -0.2480 -0.0298  0.2182  1227.2522  0.126434 -383.734091 -383.724258 -383.723314 -383.771072  32.661 -1582.651117 -1590.701430 -1599.591977 -1478.844185
7216      gdb_7217                 CC#CC(O)C(N)=O       3.63563    1.182450    0.945970   4.4916   66.24 -0.2469  0.0135  0.2603  1208.0584  0.116764 -399.806338 -399.797113 -399.796168 -399.841327  31.867 -1479.382588 -1486.925246 -1495.222170 -1380.703033
7217      gdb_7218                  CC#CC(C)C(C)C       3.31354    1.089070    0.862850   0.2123   87.40 -0.2402  0.0625  0.3027  1422.3991  0.197237 -313.062333 -313.051522 -313.050578 -313.099362  37.956 -2060.949772 -2073.718952 -2086.167476 -1917.572123
7218      gdb_7219                  CC#CC(C)C(C)O       3.63506    1.015460    0.925970   1.2845   80.12 -0.2363  0.0592  0.2955  1370.3266  0.173803 -348.986454 -348.975900 -348.974956 -349.022969  36.738 -1877.001783 -1888.154501 -1899.417032 -1746.416533
7219      gdb_7220                  CC#CC(O)C(C)C       3.45003    1.091550    0.871230   1.9371   80.23 -0.2481  0.0402  0.2883  1377.2431  0.173544 -348.987478 -348.976827 -348.975883 -349.024550  36.855 -1877.644352 -1888.736202 -1899.998733 -1747.408625
7220      gdb_7221                  CC#CC(O)C(C)O       4.07787    1.009030    0.939920   2.4651   73.21 -0.2480  0.0330  0.2810  1321.0470  0.150486 -384.914155 -384.903995 -384.903050 -384.950072  35.200 -1695.300277 -1704.922500 -1714.998412 -1577.454715
7221      gdb_7222                CC(=O)C(=O)CC#C       5.16446    1.167600    0.963380   0.6083   64.64 -0.2457 -0.0898  0.1558  1146.3474  0.102291 -382.536306 -382.527229 -382.526285 -382.571257  30.738 -1458.881869 -1465.629473 -1473.334029 -1367.172056
7222      gdb_7223                CC(=O)C(=O)CC#N       5.18091    1.172850    0.967570   4.1048   59.65 -0.2667 -0.1076  0.1592  1117.1782  0.092012 -398.642317 -398.633623 -398.632679 -398.677024  28.666 -1376.800554 -1382.899314 -1390.010874 -1291.315003
7223      gdb_7224                C#CCC(=O)C(=N)N       5.20334    1.199560    0.981320   2.6371   65.98 -0.2524 -0.0585  0.1940  1117.9123  0.104756 -378.710928 -378.702222 -378.701278 -378.744806  30.987 -1407.583636 -1414.563418 -1422.267974 -1314.840315
7224      gdb_7225              C(C#N)C(=O)C(=N)N       5.25806    1.190490    0.977330   3.3133   60.65 -0.2601 -0.0837  0.1764  1093.9697  0.094465 -394.812301 -394.803926 -394.802982 -394.845880  29.104 -1322.591934 -1328.890242 -1336.001802 -1236.038363
7225      gdb_7226                C#CCC(=O)C(=O)N       5.28208    1.192060    0.978230   1.6085   60.93 -0.2467 -0.0702  0.1766  1102.9574  0.092616 -398.612499 -398.603934 -398.602990 -398.646360  29.950 -1358.089491 -1364.269199 -1371.380759 -1272.073067
7226      gdb_7227              C(C#N)C(=O)C(=O)N       5.29519    1.198320    0.982950   4.5942   55.98 -0.2674 -0.0888  0.1785  1073.5475  0.082350 -414.718567 -414.710393 -414.709448 -414.752225  27.862 -1276.043944 -1281.579828 -1288.097764 -1196.277510
7227      gdb_7228                CC(=O)C(=N)NC=N       4.77064    1.307320    1.032570   2.0758   66.23 -0.2476 -0.0634  0.1842  1089.4325  0.118755 -396.016701 -396.008317 -396.007373 -396.050056  29.275 -1450.512154 -1458.581920 -1466.879471 -1350.447059
7228      gdb_7229                CC(=O)C(=N)NC=O       4.80769    1.305880    1.033400   1.7839   61.28 -0.2598 -0.0766  0.1831  1067.1142  0.106233 -415.915014 -415.906784 -415.905840 -415.948311  28.253 -1398.973585 -1406.251434 -1413.955990 -1305.609658
7229      gdb_7230                CC(=O)C(=N)OC=O       3.88551    1.492660    1.107440   3.4468   58.56 -0.2832 -0.0890  0.1943  1003.5646  0.092518 -435.775202 -435.766900 -435.765956 -435.808867  27.956 -1323.511235 -1329.855351 -1336.966910 -1237.115796
7230      gdb_7231                CC(=O)C(=O)NC=N       4.81734    1.285320    1.020910   2.4085   62.90 -0.2429 -0.0779  0.1650  1089.8646  0.105646 -415.904753 -415.896201 -415.895257 -415.938658  28.820 -1392.534715 -1399.610506 -1407.315062 -1299.552314
7231      gdb_7232                CC(=O)C(=O)NC=O       4.86168    1.282910    1.021370   3.2044   57.65 -0.2548 -0.0912  0.1636  1067.3502  0.093115 -435.803163 -435.794774 -435.793830 -435.836956  27.858 -1341.057014 -1347.346537 -1354.458096 -1254.741896
7232      gdb_7233                CC(=O)C(=O)OC=N       4.70725    1.329560    1.088030   1.3441   57.29 -0.2570 -0.0817  0.1753  1040.9589  0.091968 -435.769550 -435.760889 -435.759944 -435.804248  28.259 -1319.964554 -1326.083394 -1333.194326 -1234.217332
7233      gdb_7234                NC(=N)C(=N)OC=O       4.65309    1.267900    1.019820   3.0689   58.88 -0.2478 -0.0616  0.1862  1063.2346  0.094807 -431.945582 -431.937491 -431.936547 -431.978731  28.329 -1269.551108 -1276.027001 -1283.138561 -1182.471685
7234      gdb_7235              C(C=O)C(=O)C(=N)N       5.02680    1.121470    0.936880   4.7495   60.96 -0.2526 -0.0683  0.1843  1155.6276  0.104758 -415.889306 -415.880626 -415.879682 -415.923825  29.753 -1382.841583 -1389.837054 -1397.541609 -1290.244473
7235      gdb_7236              C(=N)NC(=O)C(=N)N       4.47354    1.239630    0.988740   2.3358   65.00 -0.2641 -0.0568  0.2073  1111.8651  0.108813 -412.079849 -412.071875 -412.070931 -412.112593  28.487 -1341.533921 -1348.971785 -1356.676341 -1247.462792
7236      gdb_7237              C(=O)NC(=O)C(=N)N       4.87722    1.325950    1.042550   4.9215   59.09 -0.2564 -0.0579  0.1985  1037.4872  0.095201 -431.979668 -431.971351 -431.970407 -432.013492  28.256 -1290.940380 -1297.274456 -1304.386016 -1204.284525
7237      gdb_7238                NC(=N)C(=O)OC=N       4.63497    1.308260    1.022480   2.6341   60.02 -0.2563 -0.0590  0.1972  1065.1103  0.094625 -431.944631 -431.936418 -431.935474 -431.978073  28.492 -1268.954347 -1275.353684 -1282.465244 -1182.058784
7238      gdb_7239              C(=N)NC(=N)C(=O)N       4.85886    1.341680    1.051370   0.9260   62.44 -0.2484 -0.0407  0.2077  1044.6072  0.108999 -412.093436 -412.085547 -412.084603 -412.125863  28.467 -1350.059886 -1357.551088 -1365.255644 -1255.789836
7239      gdb_7240              C(=O)NC(=N)C(=O)N       4.89786    1.340370    1.052370   1.6981   57.54 -0.2607 -0.0564  0.2043  1022.3411  0.096480 -431.991629 -431.983893 -431.982949 -432.024012  27.453 -1298.446015 -1305.144674 -1312.256233 -1210.885920
7240      gdb_7241                NC(=O)C(=N)OC=O       3.90125    1.549440    1.129480   4.4655   54.95 -0.2812 -0.0651  0.2162   958.5144  0.082688 -451.850836 -451.842965 -451.842021 -451.883821  27.252 -1222.368079 -1228.093471 -1234.612035 -1141.923308
7241      gdb_7242              C(=N)NC(=O)C(=O)N       4.90669    1.319370    1.039780   1.5932   59.16 -0.2442 -0.0548  0.1894  1044.6651  0.096141 -431.982254 -431.974270 -431.973326 -432.015104  27.864 -1292.563118 -1299.106155 -1306.217714 -1205.296069
7242      gdb_7243              C(=O)NC(=O)C(=O)N       4.95455    1.317020    1.040450   3.1452   54.04 -0.2562 -0.0705  0.1858  1022.1478  0.083611 -451.880530 -451.872709 -451.871765 -451.913270  26.905 -1241.001331 -1246.758099 -1253.276663 -1160.402820
7243      gdb_7244                NC(=O)C(=O)OC=N       4.98309    1.261380    1.006580   3.9530   55.08 -0.2632 -0.0695  0.1937  1065.1661  0.082591 -451.849406 -451.841298 -451.840353 -451.882880  27.411 -1221.470741 -1227.047414 -1233.565350 -1141.332822
7244      gdb_7245        [O-]C(=O)C(=N)NC=[NH2+]       4.41397    1.255260    1.001570   9.4088   61.43 -0.2532 -0.0547  0.1985  1084.4478  0.095313 -431.955420 -431.947313 -431.946368 -431.988488  28.301 -1275.724542 -1282.190395 -1289.301327 -1188.594290
7245      gdb_7246                 CC(C)C(=O)CC#C       4.58859    1.072370    0.995670   2.7063   74.36 -0.2444 -0.0150  0.2294  1234.8787  0.149748 -347.795044 -347.785312 -347.784368 -347.830221  34.294 -1757.232905 -1767.124330 -1777.200869 -1639.179010
7246      gdb_7247                 CC(C)C(=O)CC#N       4.59416    1.082780    0.995560   5.7182   69.37 -0.2672 -0.0343  0.2330  1204.9469  0.139508 -363.901917 -363.892565 -363.891620 -363.936884  32.213 -1675.692503 -1684.933201 -1694.416117 -1563.884205
7247      gdb_7248                 CC(O)C(=O)CC#C       3.04889    1.467730    1.162500   2.5935   66.45 -0.2607 -0.0340  0.2267  1045.3595  0.126788 -383.724136 -383.715066 -383.714122 -383.758136  32.466 -1576.404264 -1584.933367 -1593.823914 -1470.726729
7248      gdb_7249                 CC(O)C(=O)CC#N       3.07113    1.483620    1.166970   2.5428   61.84 -0.2808 -0.0529  0.2279  1018.2541  0.116287 -399.829452 -399.820673 -399.819729 -399.863402  30.552 -1493.886831 -1501.709358 -1510.006910 -1394.555294
7249      gdb_7250                 CN(C)C(=O)CC#C       4.77787    1.184420    0.966270   3.8563   72.60 -0.2405  0.0282  0.2687  1190.2129  0.139083 -363.851880 -363.842181 -363.841237 -363.887301  33.123 -1644.293836 -1653.316788 -1662.800331 -1532.770426
7250      gdb_7251                 CN(C)C(=O)CC#N       4.79778    1.190820    0.971390   7.0540   67.60 -0.2574  0.0099  0.2673  1159.7824  0.128878 -379.959471 -379.950158 -379.949214 -379.994622  31.030 -1563.203985 -1571.579975 -1580.470523 -1457.888522
7251      gdb_7252                 CC(C)C(=N)NC=O       4.29111    1.196520    1.031960   4.5225   70.63 -0.2497 -0.0201  0.2296  1168.9011  0.153160 -381.163674 -381.154578 -381.153634 -381.197711  32.313 -1691.000586 -1701.289851 -1711.366390 -1571.615116
7252      gdb_7253                 CC(C)C(=N)OC=O       4.18582    1.188280    1.005600   1.9930   66.95 -0.2865 -0.0263  0.2603  1170.0880  0.139670 -401.034550 -401.025445 -401.024501 -401.068920  31.659 -1622.245052 -1631.640117 -1641.123660 -1509.806107
7253      gdb_7254                 CC(C)C(=O)CC=O       3.48845    1.285620    1.052950   2.2385   69.52 -0.2488 -0.0430  0.2059  1146.6668  0.150185 -384.975241 -384.965683 -384.964738 -385.010626  32.856 -1733.632292 -1743.632275 -1753.708187 -1615.452895
7254      gdb_7255                 CC(C)C(=O)NC=N       4.42166    1.044090    0.991480   1.6471   73.22 -0.2550 -0.0170  0.2379  1254.3477  0.153165 -381.171065 -381.161800 -381.160856 -381.205838  32.536 -1695.638505 -1705.821721 -1715.898260 -1576.714881
7255      gdb_7256                 CC(C)C(=O)NC=O       4.38453    1.167780    1.042680   5.5235   67.13 -0.2476 -0.0296  0.2180  1161.8839  0.140158 -401.057491 -401.048233 -401.047288 -401.092429  31.764 -1636.640736 -1645.939792 -1655.422708 -1524.558216
7256      gdb_7257                 CC(C)C(=O)OC=N       4.38586    1.168810    0.995830   1.0442   67.90 -0.2736 -0.0224  0.2512  1192.5420  0.139960 -401.042912 -401.033693 -401.032748 -401.077627  31.636 -1627.492282 -1636.815811 -1646.298727 -1515.269828
7257      gdb_7258                 CC(N)C(=O)NC=O       4.45554    1.187070    1.053730   5.2688   63.77 -0.2443 -0.0352  0.2091  1125.7145  0.129509 -417.100694 -417.091692 -417.090747 -417.134929  31.152 -1515.146836 -1523.717354 -1532.607274 -1409.000551
7258      gdb_7259                 CC(N)C(=O)OC=N       4.46936    1.162330    0.996240   1.0470   64.32 -0.2542 -0.0257  0.2285  1167.5412  0.129173 -417.086893 -417.077757 -417.076813 -417.121483  31.182 -1506.486584 -1514.973016 -1523.863563 -1400.563065
7259      gdb_7260                 CC(O)C(=N)NC=O       4.31876    1.276870    1.016370   3.6601   63.56 -0.2501 -0.0239  0.2261  1113.5659  0.130010 -417.092283 -417.083671 -417.082727 -417.125851  30.659 -1509.868858 -1518.684104 -1527.574652 -1403.304024
7260      gdb_7261                 CC(O)C(=N)OC=O       4.35212    1.173040    0.987160   1.0490   60.44 -0.2741 -0.0398  0.2343  1137.8870  0.116123 -436.960613 -436.951855 -436.950911 -436.994557  30.271 -1439.515686 -1447.350764 -1455.648315 -1339.924360
7261      gdb_7262                 CC(O)C(=O)CC=O       3.52338    1.308630    1.062230   1.5400   62.67 -0.2653 -0.0571  0.2083  1090.7830  0.126803 -420.902648 -420.893559 -420.892615 -420.937621  31.225 -1551.746298 -1560.262850 -1569.153398 -1446.423305
7262      gdb_7263                 CC(O)C(=O)NC=N       4.50511    1.128900    0.956570   1.6336   65.99 -0.2670 -0.0293  0.2377  1189.9657  0.129793 -417.098275 -417.089532 -417.088588 -417.132091  30.881 -1513.628892 -1522.361934 -1531.252482 -1407.219680
7263      gdb_7264                 CC(O)C(=O)NC=O       4.50617    1.219320    1.027610   4.8792   60.28 -0.2663 -0.0438  0.2226  1105.6030  0.116853 -436.984796 -436.976096 -436.975152 -437.018762  30.069 -1454.690736 -1462.562209 -1470.859761 -1355.113216
7264      gdb_7265                 CC(O)C(=O)OC=N       4.52326    1.190000    0.994350   1.4017   60.97 -0.2774 -0.0356  0.2418  1138.3596  0.116447 -436.967801 -436.958972 -436.958027 -437.001974  30.210 -1444.026221 -1451.816745 -1460.113669 -1344.578595
7265      gdb_7266                 CN(C)C(=O)CC=O       4.51148    1.125760    0.933430   5.0205   67.53 -0.2459 -0.0180  0.2279  1219.5203  0.139318 -401.033498 -401.023902 -401.022958 -401.069211  31.817 -1621.584912 -1630.671870 -1640.155414 -1509.988712
7266      gdb_7267                 CN(C)C(=O)NC=N       4.41161    1.217280    0.966270   3.0971   70.93 -0.2416  0.0085  0.2501  1186.9921  0.141873 -397.220994 -397.211566 -397.210622 -397.255901  31.748 -1578.365230 -1587.556982 -1597.040525 -1465.903067
7267      gdb_7268                 CN(C)C(=O)NC=O       4.41801    1.301600    1.033860   6.5282   65.45 -0.2459 -0.0062  0.2396  1109.6044  0.129024 -417.107013 -417.097716 -417.096772 -417.141988  30.852 -1519.112065 -1527.497468 -1536.388016 -1413.430137
7268      gdb_7269                 CN(C)C(=O)OC=N       4.47321    1.273600    1.003870   2.1682   66.42 -0.2530  0.0048  0.2578  1139.7071  0.129258 -417.097659 -417.088485 -417.087541 -417.132160  30.517 -1513.242346 -1521.704932 -1530.595480 -1407.262979
7269      gdb_7270                  CC(C)C(C)CC#C       3.75192    1.111370    0.917000   0.7805   84.39 -0.2574  0.0560  0.3134  1324.0763  0.197300 -313.049303 -313.039047 -313.038103 -313.084353  37.810 -2052.773329 -2065.890777 -2078.339301 -1908.153840
7270      gdb_7271                  CC(C)C(C)CC#N       3.77116    1.117410    0.919860   4.1780   79.17 -0.3114  0.0366  0.3481  1293.3689  0.187148 -329.158683 -329.148800 -329.147855 -329.193562  35.664 -1972.806092 -1985.268421 -1997.123321 -1834.456673
7271      gdb_7272                  CC(C)C(O)CC#C       3.97115    1.123930    0.930840   1.7579   77.36 -0.2548  0.0503  0.3051  1277.7552  0.173522 -348.975792 -348.965712 -348.964767 -349.010516  36.737 -1870.311282 -1881.761439 -1893.023343 -1738.602163
7272      gdb_7273                  CC(C)C(O)CC#N       3.99428    1.128500    0.933420   5.0529   72.31 -0.2844  0.0314  0.3157  1248.1858  0.163406 -365.084509 -365.074859 -365.073915 -365.118955  34.542 -1789.928007 -1800.758812 -1811.428348 -1664.421814
7273      gdb_7274                  CC(C)N(C)CC#N       3.89915    1.187910    0.979870   4.2975   76.65 -0.2345  0.0264  0.2610  1222.1034  0.175509 -345.184740 -345.175102 -345.174158 -345.219444  34.561 -1840.552923 -1852.279811 -1863.542343 -1708.471064
7274      gdb_7275                  CC(CC#N)N(C)C       2.70450    1.421470    1.183550   4.5315   75.61 -0.2177  0.0391  0.2568  1125.3750  0.175482 -345.188664 -345.178949 -345.178005 -345.223191  34.727 -1843.015268 -1854.693838 -1865.956370 -1710.822340
7275      gdb_7276                  CC(O)C(C)CC#C       3.78733    1.129830    0.935260   1.5315   77.14 -0.2540  0.0579  0.3120  1268.5124  0.173638 -348.978599 -348.968620 -348.967676 -349.013129  36.671 -1872.072700 -1883.586235 -1894.848767 -1740.241844
7276      gdb_7277                  CC(O)C(C)CC#N       3.52403    1.166030    1.040580   5.3065   72.00 -0.2815  0.0425  0.3240  1187.3505  0.163556 -365.087297 -365.077657 -365.076713 -365.121670  34.505 -1791.677502 -1802.514582 -1813.184118 -1666.125501
7277      gdb_7278                  CC(O)C(O)CC#C       4.01784    1.134320    0.943820   0.8149   70.09 -0.2494  0.0499  0.2993  1227.4659  0.149857 -384.903244 -384.893385 -384.892441 -384.937794  35.611 -1688.453527 -1698.264630 -1708.341169 -1569.750159
7278      gdb_7279                  CC(O)C(O)CC#N       4.01840    1.140090    0.947320   4.5157   65.18 -0.2717  0.0312  0.3028  1197.9405  0.139732 -401.011905 -401.002488 -401.001544 -401.046174  33.403 -1608.035111 -1617.234393 -1626.717936 -1495.532787
7279      gdb_7280                  CC(C)C(C)CC=O       3.76736    1.050190    0.873580   2.8603   79.35 -0.2469 -0.0180  0.2289  1360.9410  0.197046 -350.226754 -350.216433 -350.215489 -350.262676  36.636 -2027.449576 -2040.525609 -2052.974132 -1883.121251
7280      gdb_7281                  CC(C)C(C)NC=O       2.85217    1.378770    1.090160   3.6404   76.07 -0.2481  0.0344  0.2825  1177.6855  0.186946 -366.303456 -366.293425 -366.292481 -366.339020  35.827 -1926.976600 -1939.345430 -1951.200957 -1788.801001
7281      gdb_7282                  CC(C)C(C)OC=O       2.77688    1.335660    1.099790   4.0080   72.60 -0.2749  0.0105  0.2854  1174.9083  0.174191 -386.178617 -386.168770 -386.167826 -386.213766  34.694 -1860.909942 -1872.505681 -1883.768213 -1729.211491
7282      gdb_7283                  CC(C)C(O)CC=O       3.99959    1.068790    0.895480   3.0346   72.24 -0.2483 -0.0168  0.2315  1306.0360  0.173570 -386.155611 -386.145639 -386.144695 -386.190673  35.417 -1846.473470 -1857.990771 -1869.253302 -1714.720426
7283      gdb_7284                  CC(O)C(C)CC=O       3.38844    1.107130    1.001970   4.1929   72.28 -0.2448 -0.0154  0.2294  1243.7786  0.173377 -386.154725 -386.144621 -386.143677 -386.190254  35.488 -1845.917497 -1857.351966 -1868.614498 -1714.457499
7284      gdb_7285                  CC(O)C(C)NC=O       2.92739    1.380770    1.164410   4.1130   69.16 -0.2448  0.0375  0.2823  1107.4179  0.163644 -402.233279 -402.223609 -402.222665 -402.268075  34.424 -1746.606668 -1757.424296 -1768.093831 -1621.064080
7285      gdb_7286                  CC(O)C(C)OC=N       2.94362    1.323910    1.115280   3.3825   70.33 -0.2626  0.0186  0.2812  1150.2550  0.163033 -402.203177 -402.193529 -402.192585 -402.237904  34.285 -1727.717392 -1738.548825 -1749.218361 -1602.131506
7286      gdb_7287                  CC(O)C(C)OC=O       2.86327    1.352570    1.115170   3.2381   65.57 -0.2766  0.0014  0.2779  1123.3242  0.150775 -422.106432 -422.096952 -422.096008 -422.141171  33.299 -1679.279972 -1689.328274 -1699.404814 -1560.439180
7287      gdb_7288                  CC(O)C(O)CC=O       4.08295    1.072140    0.900180   2.9490   65.28 -0.2492 -0.0188  0.2304  1260.2499  0.149824 -422.082301 -422.072482 -422.071538 -422.117361  34.340 -1664.137553 -1673.973129 -1684.049668 -1545.498191
7288      gdb_7289                 CC(=O)C(O)CC#C       3.05305    1.529190    1.098310   2.4741   66.84 -0.2647 -0.0300  0.2347  1053.6931  0.126877 -383.727230 -383.718170 -383.717226 -383.761402  32.268 -1578.345777 -1586.881155 -1595.771702 -1472.776173
7289      gdb_7290                 CC(=O)C(O)CC#N       4.28589    1.188400    0.983870   5.1427   62.53 -0.2878 -0.0502  0.2377  1129.9368  0.116236 -399.831989 -399.823153 -399.822208 -399.866167  30.412 -1495.478821 -1503.265580 -1511.562504 -1396.290356
7290      gdb_7291                 CC(CC#C)C(C)=O       4.29755    1.100080    1.000790   2.4348   74.17 -0.2440 -0.0159  0.2281  1210.3639  0.149884 -347.799022 -347.789286 -347.788342 -347.834056  34.247 -1759.729136 -1769.618051 -1779.694590 -1641.585507
7291      gdb_7292                 CC(CC#C)C(N)=O       4.40251    1.097250    1.033310   3.4474   70.56 -0.2457  0.0261  0.2717  1168.5949  0.139621 -363.871177 -363.861533 -363.860589 -363.906233  33.913 -1656.402877 -1665.460342 -1674.943885 -1544.650427
7292      gdb_7293                 CC(CC#N)C(C)=O       4.33725    1.110570    1.000410   3.7971   69.06 -0.2613 -0.0301  0.2312  1180.1225  0.139627 -363.907728 -363.898350 -363.897405 -363.942627  32.142 -1679.338958 -1688.563341 -1698.046257 -1567.487989
7293      gdb_7294                 CC(CC#N)C(N)=O       4.46336    1.116370    1.024650   4.9191   65.39 -0.2628  0.0112  0.2740  1138.2771  0.129429 -379.980046 -379.970816 -379.969872 -380.014777  31.780 -1576.114983 -1584.543056 -1593.433604 -1470.535966
7294      gdb_7295                 CC(=O)N(C)CC#C       3.73738    1.308690    1.094990   3.3925   71.91 -0.2432  0.0256  0.2688  1110.3775  0.139334 -363.855986 -363.846488 -363.845544 -363.890959  32.932 -1646.870388 -1656.019469 -1665.503012 -1535.065854
7295      gdb_7296                 CN(CC#C)C(=O)N       3.93021    1.317480    1.088560   3.6922   67.94 -0.2395  0.0392  0.2787  1081.4549  0.129134 -379.918275 -379.909174 -379.908230 -379.952382  32.292 -1537.353124 -1545.862146 -1554.752694 -1431.382542
7296      gdb_7297                 CC(=O)N(C)CC#N       3.71030    1.329510    1.108910   4.5312   66.88 -0.2629  0.0077  0.2707  1077.5373  0.129051 -379.962828 -379.953728 -379.952784 -379.997461  30.850 -1565.310533 -1573.820182 -1582.710730 -1459.670020
7297      gdb_7298                 CN(CC#N)C(=O)N       3.90043    1.337230    1.100340   5.4561   62.91 -0.2586  0.0191  0.2776  1049.6964  0.118729 -396.025279 -396.016497 -396.015553 -396.059285  30.307 -1455.894926 -1463.714943 -1472.012495 -1356.238339
7298      gdb_7299                 NC(=O)C(O)CC#C       3.26057    1.562950    1.119390   3.6617   63.10 -0.2644  0.0129  0.2772  1012.4600  0.117130 -399.802427 -399.793894 -399.792950 -399.835594  31.412 -1476.928400 -1484.905295 -1493.202846 -1377.105524
7299      gdb_7300                 NC(=O)C(O)CC#N       4.46681    1.184070    1.010280   6.0060   58.81 -0.2819 -0.0091  0.2728  1093.0464  0.106286 -415.904565 -415.896050 -415.895106 -415.938278  29.869 -1392.416743 -1399.515752 -1407.220308 -1299.313860
7300      gdb_7301         [NH3+]C(CC#C)C([O-])=O       4.57036    1.192340    0.978270   4.4329   62.71 -0.2585  0.0075  0.2661  1121.7264  0.117886 -399.799486 -399.791029 -399.790085 -399.832852  30.464 -1475.082896 -1483.107481 -1491.405033 -1375.384894
7301      gdb_7302                 NC(CC#N)C(N)=O       4.52167    1.201450    0.981170   4.0079   62.06 -0.2547  0.0104  0.2651  1112.4977  0.119309 -396.028442 -396.019820 -396.018876 -396.062070  30.675 -1457.879737 -1465.800156 -1474.097707 -1357.985952
7302      gdb_7303                 CC(=O)C(O)CC=O       3.90772    1.150020    0.937700   2.6569   62.84 -0.2514 -0.0404  0.2110  1185.7974  0.126561 -420.904218 -420.894998 -420.894054 -420.939373  31.255 -1552.731487 -1561.165836 -1570.056383 -1447.522701
7303      gdb_7304                 CC(CC=O)C(C)=O       4.22456    1.084120    0.924520   3.4287   69.66 -0.2509 -0.0251  0.2258  1243.9692  0.149751 -384.975480 -384.965829 -384.964885 -385.011087  32.971 -1733.782267 -1743.723892 -1753.800431 -1615.742176
7304      gdb_7305                 CC(CC=O)C(N)=O       4.19243    1.119160    0.925030   4.2308   66.01 -0.2502 -0.0213  0.2289  1204.5297  0.139688 -401.047006 -401.037583 -401.036639 -401.082437  32.523 -1630.061304 -1639.256821 -1648.740364 -1518.288146
7305      gdb_7306         CC(NC=[NH2+])C([O-])=O       3.80205    1.203270    1.008990   7.1748   65.93 -0.2390  0.0045  0.2435  1149.9019  0.129601 -417.106026 -417.097163 -417.096219 -417.139976  31.338 -1518.492714 -1527.150456 -1536.041003 -1412.167589
7306      gdb_7307                 CC(NC=O)C(C)=O       3.96560    1.256060    1.056860   2.7853   66.16 -0.2515 -0.0311  0.2204  1122.1902  0.139887 -401.053282 -401.044088 -401.043144 -401.087702  31.868 -1633.999551 -1643.338767 -1652.822310 -1521.591981
7307      gdb_7308                 CC(NC=O)C(N)=O       2.94957    1.717420    1.215930   2.3820   62.36 -0.2411  0.0065  0.2476   983.5233  0.130439 -417.126672 -417.118032 -417.117088 -417.159982  30.965 -1531.448265 -1540.245941 -1549.136488 -1424.721534
7308      gdb_7309                 CC(OC=N)C(C)=O       3.67955    1.266420    0.995690   2.3217   67.65 -0.2524 -0.0246  0.2278  1158.3981  0.138652 -401.018552 -401.009088 -401.008144 -401.054134  32.234 -1612.206163 -1621.375952 -1630.859495 -1500.527759
7309      gdb_7310                 CC(OC=N)C(N)=O       3.38879    1.364850    1.095240   1.2589   63.69 -0.2463  0.0092  0.2555  1082.1688  0.129034 -417.093755 -417.084682 -417.083738 -417.128598  31.485 -1510.792551 -1519.318516 -1528.209063 -1405.027792
7310      gdb_7311                 CC(OC=O)C(C)=O       3.58458    1.284290    1.000350   1.5583   62.95 -0.2606 -0.0316  0.2290  1130.2382  0.126477 -420.921548 -420.912306 -420.911362 -420.956836  31.209 -1563.606218 -1572.026762 -1580.917309 -1458.480891
7311      gdb_7312                 CC(OC=O)C(N)=O       3.49143    1.459930    1.073890   6.7774   59.64 -0.2619 -0.0006  0.2612  1050.1789  0.116785 -436.990372 -436.981576 -436.980632 -437.024518  30.617 -1458.189726 -1466.000959 -1474.298510 -1358.725157
7312      gdb_7313                 CC(=O)N(C)CC=O       3.95690    1.205130    0.996530   3.9590   67.16 -0.2438 -0.0309  0.2129  1163.8872  0.139060 -401.035471 -401.025972 -401.025028 -401.070871  31.858 -1622.822988 -1631.970814 -1641.454357 -1511.030377
7313      gdb_7314                 CN(CC=O)C(=O)N       3.97309    1.222860    1.010820   4.2698   63.07 -0.2395 -0.0288  0.2108  1126.1477  0.128749 -417.098122 -417.088930 -417.087985 -417.133104  31.263 -1513.532883 -1521.984174 -1530.874094 -1407.855347
7314      gdb_7315                 NC(=O)C(O)CC=O       4.09813    1.145810    0.953620   3.6051   58.96 -0.2489 -0.0259  0.2231  1152.1187  0.116425 -436.976506 -436.967535 -436.966590 -437.011194  30.859 -1449.488687 -1457.190105 -1465.487029 -1350.364227
7315      gdb_7316          CC([NH+]=CN)C([O-])=O       3.80200    1.203300    1.008990   7.1751   65.93 -0.2390  0.0045  0.2435  1149.8946  0.129599 -417.106028 -417.097165 -417.096220 -417.139977  31.339 -1518.493969 -1527.151711 -1536.041631 -1412.168216
7316      gdb_7317                 CC(=O)N(C)C=NC       3.98495    1.222970    0.952390   2.8290   76.15 -0.2409 -0.0130  0.2279  1221.4162  0.152044 -381.159560 -381.150105 -381.149161 -381.193771  32.827 -1688.419014 -1698.483003 -1708.559542 -1569.142730
7317      gdb_7318                 CN=CN(C)C(=O)N       4.32630    1.211560    0.958920   2.9440   71.70 -0.2335  0.0113  0.2448  1198.8968  0.141652 -397.224191 -397.215026 -397.214082 -397.257950  32.341 -1580.371376 -1589.728163 -1599.211707 -1467.188833
7318      gdb_7319                 CCN=C(C(=O)C)N       3.82558    1.235930    1.020940   1.9740   72.60 -0.2363 -0.0490  0.1873  1187.9419  0.151767 -381.154995 -381.145367 -381.144423 -381.189853  33.876 -1685.554435 -1695.509865 -1705.586405 -1566.684150
7319      gdb_7320                 CCN=C(C(=O)N)N       4.06482    1.239730    1.032380   1.8597   68.32 -0.2337 -0.0193  0.2144  1152.6910  0.141793 -397.231362 -397.222097 -397.221153 -397.265572  33.241 -1584.871243 -1594.165279 -1603.648823 -1471.971707
7320      gdb_7321                 CC(=O)C(=O)CCO       4.67694    1.032430    0.859050   1.4665   61.97 -0.2418 -0.0835  0.1583  1288.3172  0.126386 -420.903640 -420.894011 -420.893067 -420.939475  31.995 -1552.368787 -1560.546485 -1569.437032 -1447.586707
7321      gdb_7322                 CCCC(=O)C(=O)C       4.55818    1.029130    0.857110   0.2305   69.21 -0.2382 -0.0805  0.1577  1354.4395  0.149809 -384.984265 -384.974386 -384.973442 -385.020418  33.287 -1739.294933 -1749.093486 -1759.170026 -1621.597463
7322      gdb_7323                 CCCC(=O)C(=N)N       4.56787    1.054970    0.871450   1.8056   70.65 -0.2470 -0.0497  0.1973  1322.6909  0.152376 -381.158266 -381.148839 -381.147895 -381.193156  33.420 -1687.607017 -1697.688576 -1707.765116 -1568.756812
7323      gdb_7324                 CCCC(=O)C(=O)N       4.58844    1.052480    0.869700   1.1662   65.63 -0.2392 -0.0607  0.1785  1306.3647  0.140129 -401.060421 -401.051064 -401.050120 -401.095378  32.522 -1638.479337 -1647.716270 -1657.199813 -1526.408740
7324      gdb_7325                 CCNC(=N)C(=O)C       4.28973    1.138660    0.915690   0.4708   71.68 -0.2254 -0.0548  0.1706  1277.9201  0.152016 -381.154028 -381.144350 -381.143405 -381.189652  33.419 -1684.947634 -1694.871689 -1704.947601 -1566.558021
7325      gdb_7326         CCNC(=[NH2+])C([O-])=O       4.17668    1.196680    0.941520   9.0649   64.17 -0.2286 -0.0308  0.1978  1196.8370  0.129965 -417.108035 -417.099234 -417.098290 -417.142582  30.668 -1519.753379 -1528.450027 -1537.340574 -1413.802877
7326      gdb_7327                 CCNC(=O)C(=O)C       4.23064    1.153670    0.969520   1.3578   67.31 -0.2386 -0.0596  0.1790  1228.3496  0.140065 -401.059241 -401.049789 -401.048845 -401.094832  32.078 -1637.738877 -1646.916196 -1656.399739 -1526.066120
7327      gdb_7328                 CCNC(=O)C(=N)N       4.23348    1.188940    0.988140   1.3809   68.38 -0.2376 -0.0168  0.2209  1196.2650  0.142381 -397.233804 -397.224640 -397.223696 -397.268689  32.342 -1586.403620 -1595.761035 -1605.244578 -1473.927652
7328      gdb_7329                 CCNC(=O)C(=O)N       4.25995    1.184250    0.985530   0.3577   63.65 -0.2393 -0.0281  0.2112  1181.5678  0.130549 -417.136716 -417.127817 -417.126873 -417.171225  31.149 -1537.750965 -1546.386116 -1555.276664 -1431.776618
7329      gdb_7330                 CCOC(=N)C(C)=O       4.00187    1.229370    0.957180   2.9482   67.10 -0.2609 -0.0594  0.2015  1204.7763  0.139661 -401.031253 -401.021984 -401.021040 -401.066000  31.844 -1620.176155 -1629.468308 -1638.951852 -1507.973780
7330      gdb_7331                 CCOC(=N)C(N)=O       4.30238    1.224730    0.964820   4.0719   63.45 -0.2626 -0.0295  0.2331  1175.4213  0.129749 -417.105655 -417.096702 -417.095758 -417.139792  31.302 -1518.259908 -1526.861174 -1535.751721 -1412.052127
7331      gdb_7332                 CCOC(=O)C(=O)C       4.34518    1.228810    1.046690   1.4705   62.58 -0.2504 -0.0687  0.1818  1148.1054  0.127314 -420.927396 -420.918176 -420.917232 -420.962493  31.038 -1567.275891 -1575.710240 -1584.600787 -1462.030709
7332      gdb_7333                 CCOC(=O)C(=N)N       4.51508    1.203500    0.963430   1.1185   64.33 -0.2450 -0.0326  0.2124  1190.3727  0.129526 -417.099826 -417.090902 -417.089957 -417.134079  31.300 -1514.602158 -1523.221622 -1532.111542 -1408.467168
7333      gdb_7334                 CCOC(=O)C(=O)N       4.53664    1.200670    0.960790   1.8293   59.38 -0.2486 -0.0426  0.2059  1175.0110  0.117284 -437.003342 -436.994438 -436.993494 -437.037837  30.463 -1466.328518 -1474.071979 -1482.369531 -1367.082950
7334      gdb_7335         C[NH2+]CC(=O)C([O-])=O       5.01569    1.072910    1.028230  12.9178   61.67 -0.1976 -0.0208  0.1768  1155.6876  0.117031 -436.919290 -436.910797 -436.909853 -436.953531  28.700 -1413.585132 -1421.586499 -1429.884051 -1314.180176
7335      gdb_7336                 CC(=O)C(=O)COC       4.75449    1.091480    0.902590   0.9346   63.18 -0.2422 -0.0847  0.1576  1259.6819  0.125907 -420.890457 -420.880865 -420.879921 -420.926116  31.500 -1544.096336 -1552.297251 -1561.187799 -1439.203814
7336      gdb_7337                 COCC(=O)C(=N)N       4.76803    1.120620    0.918380   2.1960   64.47 -0.2485 -0.0529  0.1956  1228.4453  0.128448 -417.065060 -417.055886 -417.054942 -417.099472  31.699 -1492.786180 -1501.248767 -1510.139314 -1386.750964
7337      gdb_7338                 COCC(=O)C(=O)N       4.78950    1.117830    0.916680   0.6168   59.59 -0.2433 -0.0645  0.1788  1212.1309  0.116251 -436.966795 -436.957737 -436.956793 -437.001235  30.724 -1443.394947 -1451.041771 -1459.339323 -1344.114865
7338      gdb_7339               C(CO)C(=O)C(=N)N       4.70589    1.048160    0.867350   1.8377   62.97 -0.2416 -0.0599  0.1817  1261.3064  0.129211 -417.075493 -417.066334 -417.065390 -417.109859  32.199 -1499.332982 -1507.804981 -1516.695528 -1393.268900
7339      gdb_7340               C(CO)C(=O)C(=O)N       4.71215    1.055470    0.871490   2.3817   58.40 -0.2427 -0.0642  0.1784  1241.1185  0.116681 -436.979656 -436.970537 -436.969593 -437.014333  31.246 -1451.465340 -1459.073887 -1467.371438 -1352.333978
7340      gdb_7341                  CC(C)C(=O)CCO       4.26826    0.944080    0.877530   1.1386   71.67 -0.2410 -0.0101  0.2309  1389.0533  0.173948 -386.162882 -386.152635 -386.151691 -386.198964  35.487 -1851.036088 -1862.380824 -1873.643355 -1719.923103
7341      gdb_7342                  CC(O)C(=O)CCO       4.33009    0.997860    0.850550   2.2393   64.84 -0.2632 -0.0269  0.2363  1329.5921  0.150718 -422.091400 -422.081713 -422.080769 -422.126692  33.707 -1669.847257 -1679.765664 -1689.842204 -1551.353478
7342      gdb_7343                  CCCC(=O)C(C)C       4.17482    0.938650    0.877650   2.3853   78.99 -0.2370 -0.0064  0.2306  1457.6642  0.197304 -350.242871 -350.232375 -350.231431 -350.279420  36.771 -2037.563139 -2050.529357 -2062.977881 -1893.628262
7343      gdb_7344                  CCCC(=O)C(C)O       4.23199    0.994840    0.848950   2.9139   72.07 -0.2600 -0.0233  0.2367  1396.8221  0.174189 -386.171549 -386.161665 -386.160721 -386.206972  34.947 -1856.474709 -1868.047230 -1879.309761 -1724.948195
7344      gdb_7345                  CCCC(=O)N(C)C       4.20779    1.049140    0.862180   3.2945   77.54 -0.2333  0.0365  0.2697  1394.8168  0.186768 -366.300969 -366.290574 -366.289629 -366.337110  35.561 -1925.415985 -1937.556402 -1949.411302 -1787.602459
7345      gdb_7346                  CCNC(=O)C(C)C       4.00017    1.030720    0.989810   3.3214   76.77 -0.2387  0.0383  0.2771  1334.2409  0.187116 -366.312856 -366.302570 -366.301626 -366.349775  35.962 -1932.875185 -1945.084000 -1956.939527 -1795.549860
7346      gdb_7347                  CCNC(=O)C(C)O       3.94242    1.125670    0.973190   4.2154   69.28 -0.2538  0.0226  0.2764  1255.5419  0.163857 -402.241402 -402.231653 -402.230709 -402.277544  34.202 -1751.703924 -1762.471978 -1773.141514 -1627.005963
7347      gdb_7348                  CCNC(=O)N(C)C       4.10975    1.144320    0.921790   3.6048   74.45 -0.2252  0.0674  0.2925  1306.8005  0.175752 -382.359410 -382.349080 -382.348136 -382.395470  35.086 -1813.484067 -1824.776092 -1836.038623 -1681.997086
7348      gdb_7349                  CCOC(=N)C(C)C       3.94138    1.113920    0.945550   1.2476   76.61 -0.2565  0.0364  0.2929  1324.5158  0.186987 -366.287279 -366.277329 -366.276385 -366.322431  35.508 -1916.825387 -1929.245045 -1941.100573 -1778.391254
7349      gdb_7350                  CCOC(=N)C(C)O       4.02773    1.139630    0.936320   1.8674   69.41 -0.2595  0.0334  0.2929  1270.9314  0.163541 -402.213282 -402.203618 -402.202674 -402.248108  34.218 -1734.058371 -1744.879763 -1755.549299 -1608.534608
7350      gdb_7351                  CCOC(=O)C(C)C       4.07345    1.100940    0.955920   1.8590   72.40 -0.2618  0.0196  0.2814  1309.1892  0.174457 -386.192824 -386.182764 -386.181819 -386.229030  34.724 -1869.824963 -1881.287042 -1892.548946 -1738.789788
7351      gdb_7352                  CCOC(=O)C(C)N       4.14426    1.097490    0.955200   1.9885   68.85 -0.2427  0.0159  0.2586  1283.1705  0.163748 -402.237276 -402.227312 -402.226368 -402.273203  34.245 -1749.114822 -1759.747962 -1770.417497 -1624.281946
7352      gdb_7353                  CCOC(=O)C(C)O       4.18206    1.130920    0.948230   3.0755   65.41 -0.2649  0.0053  0.2702  1252.5701  0.151179 -422.119630 -422.110062 -422.109118 -422.154861  33.157 -1687.561836 -1697.554917 -1707.631457 -1569.029779
7353      gdb_7354                  CCOC(=O)N(C)C       4.13194    1.209270    0.957920   2.3149   70.64 -0.2343  0.0652  0.2995  1251.8269  0.163416 -402.245041 -402.234900 -402.233956 -402.281248  33.718 -1753.987429 -1764.509500 -1775.179035 -1629.330256
7354      gdb_7355                  CN(C)C(=O)CCO       4.30678    1.054100    0.865090   2.1081   70.16 -0.2356  0.0335  0.2691  1327.2339  0.163462 -402.221680 -402.211540 -402.210596 -402.257463  34.267 -1739.328191 -1749.850890 -1760.520425 -1614.404954
7355      gdb_7356                  CC(C)C(=O)COC       4.31582    0.965340    0.937500   3.4249   72.97 -0.2402 -0.0094  0.2308  1368.3204  0.173420 -386.149151 -386.138963 -386.138019 -386.185521  34.936 -1842.419762 -1853.801521 -1865.064052 -1711.487499
7356      gdb_7357                  COCC(=O)C(C)O       3.40616    1.266180    1.026280   3.7066   65.51 -0.2617 -0.0290  0.2327  1176.4243  0.150397 -422.080484 -422.070859 -422.069915 -422.115399  33.307 -1662.997369 -1672.954682 -1683.031221 -1544.267019
7357      gdb_7358                  CN(C)C(=O)COC       4.36851    1.112040    0.906640   4.3306   71.25 -0.2351  0.0346  0.2697  1301.3433  0.162636 -402.205786 -402.195551 -402.194607 -402.242609  33.824 -1729.354563 -1739.817648 -1750.487184 -1605.083936
7358      gdb_7359                  CC(=O)C(O)CCO       3.73450    1.064490    0.884710   2.1585   65.18 -0.2659 -0.0268  0.2390  1287.7035  0.150592 -422.091726 -422.081981 -422.081037 -422.126905  33.767 -1670.051825 -1679.933837 -1690.010376 -1551.487137
7359      gdb_7360          CC(CC[NH3+])C([O-])=O       2.83917    1.580320    1.088590   6.5112   67.96 -0.2390  0.0367  0.2756  1102.6149  0.165886 -402.241811 -402.232954 -402.232010 -402.275447  32.388 -1751.960575 -1763.288367 -1773.957903 -1625.690076
7360      gdb_7361                  CC(CCO)C(C)=O       3.77075    0.979100    0.895580   3.7203   71.80 -0.2392 -0.0092  0.2300  1357.8547  0.173670 -386.159855 -386.149455 -386.148510 -386.196457  35.613 -1849.136619 -1860.385345 -1871.647249 -1718.349938
7361      gdb_7362                  CC(CCO)C(N)=O       3.49740    1.007290    0.924760   2.3657   68.23 -0.2427  0.0333  0.2761  1305.9645  0.163639 -402.233111 -402.222852 -402.221908 -402.269722  35.215 -1746.501247 -1756.949271 -1767.618807 -1622.097587
7362      gdb_7363                  CCCC(C)C(C)=O       3.70959    0.978270    0.892230   2.5564   79.02 -0.2371 -0.0072  0.2299  1422.9802  0.197100 -350.240559 -350.229949 -350.229005 -350.277199  36.895 -2036.112338 -2049.007020 -2061.455544 -1892.234564
7363      gdb_7364                  CCCC(C)C(N)=O       3.43259    1.014320    0.929680   3.4046   75.58 -0.2393  0.0380  0.2772  1363.9676  0.186868 -366.313020 -366.302455 -366.301511 -366.349867  36.550 -1932.978096 -1945.011836 -1956.867364 -1795.607591
7364      gdb_7365          CCCC([NH3+])C([O-])=O       3.93091    1.045340    0.865640   5.1331   67.81 -0.2490  0.0192  0.2682  1335.3459  0.165160 -402.242373 -402.233101 -402.232157 -402.276970  33.101 -1752.313235 -1763.380611 -1774.050147 -1626.645773
7365      gdb_7366                  CCCC(O)C(C)=O       3.65979    1.059460    0.885780   2.8015   72.47 -0.2637 -0.0252  0.2386  1351.3241  0.174072 -386.171632 -386.161702 -386.160757 -386.206916  35.006 -1856.526792 -1868.070448 -1879.332352 -1724.913054
7366      gdb_7367                  CCCC(O)C(N)=O       3.81926    1.052920    0.901540   3.9367   68.64 -0.2584  0.0197  0.2781  1317.8265  0.163848 -402.243536 -402.233777 -402.232832 -402.278541  34.675 -1753.043028 -1763.804807 -1774.473715 -1627.631589
7367      gdb_7368                  CCCN(C)C(=O)C       3.51058    1.193030    0.966810   3.4256   76.60 -0.2305  0.0370  0.2676  1288.8073  0.186961 -366.302441 -366.292192 -366.291248 -366.338243  35.517 -1926.339678 -1938.571711 -1950.427239 -1788.313426
7368      gdb_7369                  CCCN(C)C(=O)N       3.60798    1.202940    0.969480   3.5231   72.71 -0.2273  0.0633  0.2906  1255.5465  0.176609 -382.365082 -382.355146 -382.354202 -382.400395  34.906 -1817.043298 -1828.582561 -1839.845093 -1685.087568
7369      gdb_7370          CC[NH2+]C(C)C([O-])=O       3.20207    1.247580    1.042350   5.1717   68.28 -0.2454  0.0228  0.2681  1198.2434  0.164747 -402.237971 -402.228696 -402.227752 -402.272530  32.881 -1749.550940 -1760.616434 -1771.285970 -1623.859633
7370      gdb_7371                  CCOC(C)C(C)=O       3.46350    1.208660    0.945280   2.8073   72.50 -0.2402 -0.0113  0.2289  1268.4367  0.173001 -386.161489 -386.151253 -386.150308 -386.197689  35.335 -1850.161968 -1861.513606 -1872.775510 -1719.123029
7371      gdb_7372                  CCOC(C)C(N)=O       3.70167    1.192220    0.957620   3.4957   68.91 -0.2381  0.0361  0.2742  1240.2973  0.163243 -402.236691 -402.226778 -402.225834 -402.272217  34.700 -1748.747729 -1759.412872 -1770.082407 -1623.663222
7372      gdb_7373                  CC(=O)N(C)CCO       2.94372    1.602670    1.143880   5.1641   69.29 -0.2411  0.0160  0.2571  1082.8779  0.164153 -402.227647 -402.218123 -402.217179 -402.262565  33.385 -1743.072537 -1753.981781 -1764.651317 -1617.606505
7373      gdb_7374                  CN(CCO)C(=O)N       3.00892    1.633780    1.161180   5.6418   65.59 -0.2361  0.0443  0.2804  1044.7330  0.153835 -418.291261 -418.282083 -418.281139 -418.325605  32.732 -1634.386724 -1644.623905 -1654.700445 -1514.937875
7374      gdb_7375          C[NH2+]CC(C)C([O-])=O       3.79957    1.088670    0.886050  15.2714   72.95 -0.1663 -0.0183  0.1479  1299.7867  0.164510 -402.163264 -402.153604 -402.152660 -402.198749  33.398 -1702.671625 -1713.495528 -1724.165064 -1577.561391
7375      gdb_7376          C[NH2+]CC(N)C([O-])=O       2.61123    0.512800    0.456460   2.3418   66.76 -0.2102  0.0318  0.2420  2369.8146  0.146733 -418.285103 -418.271591 -418.270647 -418.331811  39.517 -1630.522523 -1638.040081 -1648.116620 -1518.832196
7376      gdb_7377          C[NH2+]CC(O)C([O-])=O       2.67667    1.618870    1.428930   4.4349   59.93 -0.2504  0.0150  0.2654   964.5987  0.142583 -438.161526 -438.153044 -438.152099 -438.195028  30.431 -1565.247782 -1575.033157 -1584.516073 -1452.008135
7377      gdb_7378                  COCC(C)C(C)=O       4.00322    1.041920    0.932420   1.6588   72.50 -0.2409 -0.0113  0.2296  1323.2874  0.173424 -386.155318 -386.144983 -386.144039 -386.191474  35.090 -1846.289610 -1857.579125 -1868.841656 -1715.223060
7378      gdb_7379                  COCC(C)C(N)=O       3.86966    1.040910    0.984280   2.7782   69.09 -0.2419  0.0325  0.2745  1272.1193  0.163215 -402.227512 -402.217285 -402.216340 -402.263978  34.707 -1742.987824 -1753.455929 -1764.124837 -1618.493176
7379      gdb_7380          COCC([NH3+])C([O-])=O       3.96459    1.122570    0.966350   4.6708   61.41 -0.2533  0.0192  0.2725  1207.2886  0.141806 -438.156489 -438.147572 -438.146628 -438.190649  31.067 -1562.087019 -1571.599428 -1581.082972 -1449.260273
7380      gdb_7381                  COCC(O)C(C)=O       3.06372    1.347650    1.024040   2.8389   65.56 -0.2620 -0.0238  0.2382  1165.5603  0.150539 -422.084537 -422.074940 -422.073996 -422.119492  33.132 -1665.540663 -1675.515546 -1685.592085 -1546.835413
7381      gdb_7382                  COCC(O)C(N)=O       3.37697    1.358450    1.026820   4.2292   61.74 -0.2581  0.0228  0.2810  1128.6775  0.140996 -438.160511 -438.151487 -438.150543 -438.194463  32.139 -1564.610860 -1574.056126 -1583.539669 -1451.653593
7382      gdb_7383                  NC(=O)C(O)CCO       3.91754    1.045180    0.892840   3.1249   61.31 -0.2561  0.0159  0.2720  1261.4556  0.140515 -438.163888 -438.154366 -438.153422 -438.198736  33.399 -1566.729958 -1575.862724 -1585.346268 -1454.334939
7383      gdb_7384          [NH3+]C(CCO)C([O-])=O       4.02707    1.172270    0.991890   4.6286   60.50 -0.2460  0.0236  0.2696  1152.4262  0.142687 -438.165719 -438.157151 -438.156207 -438.199233  31.076 -1567.878927 -1577.610337 -1587.093880 -1454.646811
7384      gdb_7385          [NH3+]CCC(O)C([O-])=O       4.11398    1.222320    1.012050   6.5412   60.79 -0.2486  0.0259  0.2745  1135.5140  0.142808 -438.171662 -438.163282 -438.162338 -438.205085  30.523 -1571.608213 -1581.457594 -1590.941138 -1458.318993
7385      gdb_7386                   CC(C)C(C)CCO       3.41139    0.998250    0.814050   1.3000   81.97 -0.2611  0.0800  0.3412  1475.5167  0.221216 -351.410348 -351.399454 -351.398510 -351.446746  39.116 -2142.313843 -2156.807419 -2170.441934 -1984.913251
7386      gdb_7387                   CC(C)C(O)CCO       3.65072    0.998340    0.825870   0.3515   74.86 -0.2572  0.0715  0.3287  1428.2100  0.197737 -387.340943 -387.330408 -387.329464 -387.376439  37.872 -1962.428348 -1975.369467 -1987.817990 -1817.576681
7387      gdb_7388                   CC(O)C(C)CCO       3.47207    1.006680    0.828590   2.7117   74.84 -0.2603  0.0734  0.3337  1421.4056  0.197668 -387.338921 -387.328356 -387.327412 -387.374637  37.894 -1961.159525 -1974.081818 -1986.530342 -1816.445910
7388      gdb_7389                   CC(O)C(O)CCO       3.73593    1.003520    0.834930   1.3520   67.72 -0.2508  0.0686  0.3194  1378.1195  0.173956 -423.267491 -423.257134 -423.256190 -423.302842  36.808 -1780.003325 -1791.278406 -1802.540938 -1648.175606
7389      gdb_7390                   CCCC(C)C(C)C       3.36001    0.986240    0.814050   0.0034   89.16 -0.2941  0.0839  0.3780  1545.6439  0.244627 -315.490240 -315.479198 -315.478254 -315.526677  40.338 -2328.780025 -2344.958462 -2359.778970 -2158.288968
7390      gdb_7391                   CCCC(C)C(C)O       3.75115    0.926430    0.869300   1.4510   81.83 -0.2586  0.0708  0.3294  1486.4879  0.221021 -351.418901 -351.408047 -351.407103 -351.454864  39.233 -2147.680928 -2162.199604 -2175.834119 -1990.007369
7391      gdb_7392                   CCCC(O)C(C)C       3.87361    0.930620    0.873200   1.3839   81.91 -0.2595  0.0685  0.3280  1486.7572  0.220961 -351.420789 -351.409960 -351.409015 -351.456465  39.250 -2148.865665 -2163.400028 -2177.033916 -1991.012011
7392      gdb_7393                   CCCC(O)C(C)O       4.19791    0.940110    0.894920   2.2670   75.12 -0.2561  0.0626  0.3187  1423.7731  0.197928 -387.350508 -387.340163 -387.339219 -387.385616  37.569 -1968.430472 -1981.490817 -1993.939340 -1823.335331
7393      gdb_7394                   CCOC(C)C(C)C       3.28940    1.140560    0.906710   0.8998   82.72 -0.2455  0.0845  0.3300  1392.2559  0.220442 -351.415955 -351.405130 -351.404186 -351.452005  38.894 -2145.832286 -2160.369160 -2174.003675 -1988.213321
7394      gdb_7395                   CCOC(C)C(C)O       3.36759    1.141780    0.906090   1.8295   75.51 -0.2481  0.0756  0.3237  1342.6662  0.196855 -387.342512 -387.331900 -387.330955 -387.378362  37.765 -1963.412910 -1976.305710 -1988.753606 -1818.783381
7395      gdb_7396                   COCC(C)C(C)C       3.56615    1.046410    0.855820   1.0030   82.78 -0.2500  0.0841  0.3340  1442.1147  0.221019 -351.405563 -351.394802 -351.393858 -351.441485  38.520 -2139.311213 -2153.888247 -2167.522763 -1981.611926
7396      gdb_7397                   COCC(C)C(C)O       3.96977    0.985070    0.919080   0.5002   75.34 -0.2482  0.0715  0.3197  1379.3630  0.197318 -387.334166 -387.323606 -387.322661 -387.369724  37.429 -1958.175720 -1971.101150 -1983.549046 -1813.362958
7397      gdb_7398                   COCC(O)C(C)C       3.04779    1.137110    1.025860   1.8445   75.11 -0.2573  0.0677  0.3250  1297.2355  0.197351 -387.332855 -387.322303 -387.321359 -387.368634  37.384 -1957.353056 -1970.283506 -1982.732030 -1812.678973
7398      gdb_7399                   COCC(O)C(C)O       3.26499    1.141380    1.042810   1.9513   68.21 -0.2511  0.0629  0.3140  1246.0015  0.174250 -423.263402 -423.253288 -423.252344 -423.298434  35.816 -1777.437440 -1788.865007 -1800.127538 -1645.409547
7399      gdb_7400              CC(=O)C(=O)C(=O)C       3.46291    1.523400    1.250190   1.6850   59.27 -0.2403 -0.0977  0.1426   992.0609  0.102075 -419.716513 -419.707206 -419.706262 -419.751840  30.445 -1435.287531 -1441.890180 -1449.594736 -1343.557637
7400      gdb_7401              CC(=O)C(=O)C(=N)N       3.31140    1.566200    1.330580   4.2108   60.70 -0.2373 -0.0685  0.1688   952.4436  0.104390 -415.890828 -415.881829 -415.880885 -415.925151  30.775 -1383.796652 -1390.591947 -1398.296502 -1291.076550
7401      gdb_7402              CC(=O)C(=O)C(=O)N       3.29069    1.588650    1.327360   3.2894   55.61 -0.2404 -0.0835  0.1569   934.8025  0.092216 -435.790794 -435.781909 -435.780965 -435.825461  29.751 -1333.295355 -1339.273633 -1346.385193 -1247.528680
7402      gdb_7403            C(=O)(C(=N)N)C(=N)N       3.47872    1.729590    1.190450   4.2315   62.68 -0.2355 -0.0755  0.1600   954.5261  0.107223 -412.061540 -412.053248 -412.052303 -412.094875  30.119 -1330.044859 -1337.283175 -1344.987103 -1236.344587
7403      gdb_7404            C(=O)(C(=N)N)C(=O)N       3.53237    1.740460    1.183750   2.5307   57.56 -0.2437 -0.0895  0.1542   938.0175  0.095362 -431.963077 -431.955071 -431.954127 -431.996125  29.019 -1280.529378 -1287.058610 -1294.170169 -1193.386576
7404      gdb_7405            C(=O)(C(=O)N)C(=O)N       3.60147    1.635820    1.245360   3.8080   52.45 -0.2414 -0.0894  0.1520   920.5410  0.082571 -451.862667 -451.854310 -451.853366 -451.896351  28.932 -1229.792138 -1235.212561 -1241.731124 -1149.785996
7405      gdb_7406               CC(=O)C(C(=O)C)O       2.72455    1.709010    1.319990   4.4902   62.39 -0.2473 -0.0454  0.2019   978.4067  0.125930 -420.910730 -420.901293 -420.900349 -420.945721  32.264 -1556.817826 -1565.116005 -1574.006553 -1451.506128
7406      gdb_7407               CC(=O)C(O)C(N)=O       2.85418    1.831530    1.270230   0.8927   58.70 -0.2515 -0.0349  0.2166   944.7850  0.116994 -436.995806 -436.987258 -436.986314 -437.029095  30.763 -1461.599610 -1469.566465 -1477.864016 -1361.597266
7407      gdb_7408               CC(C(=O)C)C(=O)C       2.91361    1.590280    1.257190   3.8350   68.30 -0.2447 -0.0283  0.2164  1038.8479  0.149285 -384.987152 -384.977202 -384.976257 -385.022785  33.945 -1741.106552 -1750.860552 -1760.936464 -1623.082776
7408      gdb_7409               CC(C(C)=O)C(N)=O       3.02620    1.474510    1.342530   2.3927   65.51 -0.2422 -0.0313  0.2109  1010.4671  0.140179 -401.063255 -401.054011 -401.053067 -401.097708  32.627 -1640.257698 -1649.565539 -1659.049082 -1527.870836
7409      gdb_7410       CC(C(N)=[NH2+])C([O-])=O       3.58812    0.861700    0.807200   0.4099   65.03 -0.1856  0.0459  0.2315  1434.6020  0.127558 -417.121047 -417.110588 -417.109644 -417.159144  34.229 -1527.918527 -1535.574764 -1544.465311 -1424.195681
7410      gdb_7411               CC(C(=O)N)C(=O)N       3.02077    1.506180    1.403030   3.0800   61.76 -0.2401  0.0085  0.2486   965.1785  0.130093 -417.136880 -417.127831 -417.126887 -417.171041  32.182 -1537.853877 -1546.394902 -1555.285449 -1431.661156
7411      gdb_7412               CC(=N)N(C)C(=O)C       3.13382    1.793200    1.166540   1.3599   71.89 -0.2454 -0.0062  0.2392  1030.2585  0.152746 -381.162186 -381.152993 -381.152049 -381.197605  32.570 -1690.066852 -1700.295249 -1710.371788 -1571.548600
7412      gdb_7413               CC(=N)N(C)C(=O)N       3.27546    1.790230    1.174560   3.7446   67.46 -0.2402  0.0062  0.2464   999.1002  0.142117 -397.234716 -397.225907 -397.224963 -397.268451  31.845 -1586.975909 -1596.556088 -1606.039632 -1473.778305
7413      gdb_7414               CC(=O)N(C)C(=O)C       3.30187    1.692440    1.171150   5.7983   66.67 -0.2340 -0.0165  0.2175  1027.4666  0.139329 -401.050038 -401.040709 -401.039764 -401.084745  32.315 -1631.963911 -1641.218414 -1650.701330 -1519.736437
7414      gdb_7415               CC(=O)N(C)C(=O)N       3.30919    1.801520    1.183770   2.2489   62.85 -0.2640 -0.0083  0.2557   978.4504  0.129726 -417.138616 -417.129872 -417.128928 -417.172180  31.147 -1538.943232 -1547.675647 -1556.566195 -1432.375889
7415      gdb_7416               CN(C(=O)N)C(=O)N       3.34735    1.753770    1.237160   6.4022   59.17 -0.2435  0.0181  0.2617   949.2660  0.118729 -433.180772 -433.172012 -433.171068 -433.214782  31.192 -1416.792330 -1424.625525 -1432.923077 -1316.882230
7416      gdb_7417       NC(=[NH2+])C(O)C([O-])=O       2.31654    1.595130    1.170570   1.4697   55.88 -0.1872  0.0372  0.2245  1025.7612  0.104369 -453.043020 -453.033109 -453.032164 -453.079452  32.819 -1342.622649 -1348.845028 -1356.548956 -1250.969939
7417      gdb_7418             C(C(=O)N)(C(=O)N)O       2.92194    1.775560    1.349140   5.8214   54.98 -0.2545 -0.0069  0.2476   908.0990  0.106750 -453.055468 -453.047190 -453.046246 -453.088434  30.242 -1350.433881 -1357.680982 -1365.385538 -1256.606225
7418      gdb_7419       NC(C(N)=[NH2+])C([O-])=O       2.28508    1.560930    1.139100   0.7468   59.52 -0.1840  0.0477  0.2317  1062.8480  0.116984 -433.166605 -433.156444 -433.155500 -433.203727  33.571 -1407.902410 -1414.856465 -1423.154016 -1309.945118
7419      gdb_7420             C(C(=O)N)(C(=O)N)N       2.92049    1.767890    1.301640   5.2841   58.31 -0.2369 -0.0036  0.2334   933.9895  0.119692 -433.177060 -433.168564 -433.167620 -433.210046  31.244 -1414.463017 -1422.461874 -1430.759426 -1313.910347
7420      gdb_7421       NC(=O)C([NH3+])C([O-])=O       2.99577    1.861520    1.260580   2.4019   54.24 -0.2668 -0.0063  0.2605   912.8440  0.108264 -453.070322 -453.062631 -453.061687 -453.102617  28.320 -1359.754900 -1367.370349 -1375.074904 -1265.506185
7421      gdb_7422               CC(C)C(=O)C(=O)C       3.27448    1.460970    1.172980   0.3503   68.64 -0.2367 -0.0812  0.1555  1089.0529  0.149838 -384.983963 -384.974128 -384.973184 -385.019307  33.816 -1739.105425 -1748.931589 -1759.008128 -1620.900300
7422      gdb_7423               CC(C)C(=O)C(=N)N       3.27421    1.492420    1.203470   1.8839   70.25 -0.2469 -0.0511  0.1957  1062.7372  0.152449 -381.158056 -381.148673 -381.147728 -381.192191  33.893 -1687.475240 -1697.584410 -1707.660322 -1568.151266
7423      gdb_7424               CC(C)C(=O)C(=O)N       3.30257    1.515440    1.191780   1.1260   65.19 -0.2382 -0.0623  0.1759  1044.5689  0.140188 -401.060419 -401.051109 -401.050164 -401.094578  33.016 -1638.478082 -1647.744508 -1657.227424 -1525.906733
7424      gdb_7425               CC(O)C(=O)C(C)=O       3.35767    1.512880    1.163690   1.9257   62.11 -0.2553 -0.0964  0.1589  1036.6815  0.126440 -420.910014 -420.900654 -420.899710 -420.944734  32.257 -1556.368530 -1564.715027 -1573.605574 -1450.886777
7425      gdb_7426               CC(O)C(=O)C(N)=N       3.36159    1.544440    1.195610   3.7887   63.49 -0.2576 -0.0660  0.1917  1010.4736  0.129006 -417.084539 -417.075598 -417.074654 -417.118042  32.445 -1505.009428 -1513.618224 -1522.508771 -1398.403806
7426      gdb_7427               CC(O)C(=O)C(N)=O       3.39099    1.564020    1.184300   2.9210   58.64 -0.2561 -0.0779  0.1782   993.1677  0.116740 -436.986125 -436.977253 -436.976309 -437.019744  31.524 -1455.524696 -1463.288237 -1471.585789 -1355.729429
7427      gdb_7428               CC(=O)C(=N)N(C)C       3.08681    1.568670    1.287250   3.3427   71.28 -0.2291 -0.0368  0.1923  1027.7539  0.151196 -381.133948 -381.124062 -381.123118 -381.169536  33.522 -1672.347253 -1682.140786 -1692.217325 -1553.935050
7428      gdb_7429       CN(C)C(=[NH2+])C([O-])=O       3.31377    1.707070    1.142990   8.7929   64.41 -0.2235 -0.0305  0.1931  1007.9659  0.129275 -417.091698 -417.082822 -417.081878 -417.125473  31.156 -1509.501765 -1518.151349 -1527.041896 -1403.066826
7429      gdb_7430               CC(=O)C(=O)N(C)C       3.29648    1.621710    1.175410   2.4082   67.61 -0.2349 -0.0496  0.1853  1041.1601  0.139132 -401.042072 -401.032283 -401.031339 -401.077598  32.615 -1626.965175 -1635.931023 -1645.414567 -1515.251630
7430      gdb_7431               CN(C)C(=O)C(=N)N       3.33604    1.678810    1.163790   0.9904   69.08 -0.2373 -0.0194  0.2179  1026.4237  0.141879 -397.213709 -397.204487 -397.203543 -397.248208  32.324 -1573.793827 -1583.114846 -1592.598389 -1461.075640
7431      gdb_7432               CN(C)C(=O)C(=O)N       3.38640    1.695700    1.146170   0.7723   64.33 -0.2360 -0.0310  0.2050  1012.0369  0.129667 -417.119409 -417.110231 -417.109287 -417.154422  31.539 -1526.890667 -1535.350743 -1544.241291 -1421.232584
7432      gdb_7433                CC(C)C(=O)C(C)C       3.02745    1.265800    1.225890   2.4684   78.32 -0.2347 -0.0083  0.2264  1189.0066  0.197241 -350.242277 -350.231787 -350.230843 -350.278018  37.320 -2037.190398 -2050.160382 -2062.608905 -1892.748494
7433      gdb_7434                CC(C)C(=O)C(C)O       3.11572    1.359770    1.175950   2.8836   71.43 -0.2593 -0.0261  0.2332  1132.5161  0.174227 -386.170764 -386.160897 -386.159952 -386.205699  35.453 -1855.982114 -1867.565303 -1878.827207 -1724.149376
7434      gdb_7435                CC(C)C(=O)N(C)C       3.09554    1.463750    1.178030   3.3552   76.85 -0.2338  0.0347  0.2685  1134.8218  0.186653 -366.299438 -366.289066 -366.288122 -366.334952  36.093 -1924.455269 -1936.610118 -1948.465646 -1786.248294
7435      gdb_7436                CC(O)C(=O)C(C)O       3.15467    1.411030    1.161670   1.8872   64.67 -0.2740 -0.0396  0.2344  1081.6759  0.150642 -422.097518 -422.088067 -422.087123 -422.132013  33.995 -1673.686357 -1683.752857 -1693.829396 -1554.692453
7436      gdb_7437                CC(O)C(=O)N(C)C       3.17133    1.521960    1.176900   4.2641   69.57 -0.2472  0.0212  0.2684  1077.7800  0.163598 -402.229484 -402.219766 -402.218822 -402.263880  34.266 -1744.225271 -1755.012779 -1765.682314 -1618.431680
7437      gdb_7438                CN(C)C(=O)N(C)C       3.14668    1.637500    1.213350   3.1528   73.76 -0.2260  0.0507  0.2767  1070.5864  0.175597 -382.344178 -382.334012 -382.333068 -382.379110  34.932 -1803.925850 -1815.320786 -1826.583318 -1671.731039
7438      gdb_7439                CC(C)C(C)C(C)=O       2.79585    1.441930    1.185730   2.4198   78.29 -0.2379 -0.0082  0.2298  1157.0103  0.196849 -350.240916 -350.230470 -350.229526 -350.276350  37.449 -2036.336358 -2049.333952 -2061.782476 -1891.701809
7439      gdb_7440                CC(C)C(C)C(N)=O       2.78979    1.488680    1.217050   3.2590   74.84 -0.2402  0.0368  0.2770  1112.4652  0.186609 -366.313498 -366.303106 -366.302161 -366.349016  37.090 -1933.278045 -1945.420345 -1957.275245 -1795.073581
7440      gdb_7441        CC(C)C([NH3+])C([O-])=O       3.04051    1.461560    1.235630   4.9144   66.96 -0.2498  0.0168  0.2666  1062.3833  0.165007 -402.242612 -402.233470 -402.232526 -402.276330  33.597 -1752.463210 -1763.612162 -1774.281698 -1626.244167
7441      gdb_7442                CC(C)C(O)C(C)=O       2.93417    1.452720    1.282600   2.7820   71.30 -0.2637 -0.0257  0.2380  1078.2715  0.173794 -386.172513 -386.162665 -386.161721 -386.206943  35.538 -1857.079628 -1868.674739 -1879.937270 -1724.929997
7442      gdb_7443                CC(C)C(O)C(N)=O       3.04257    1.451040    1.314940   3.9439   67.59 -0.2587  0.0187  0.2775  1043.6346  0.163472 -402.244731 -402.234984 -402.234040 -402.279118  35.238 -1753.792901 -1764.562211 -1775.231746 -1627.993662
7443      gdb_7444                CC(C)N(C)C(=O)C       3.01642    1.425520    1.242470   3.4304   76.07 -0.2311  0.0371  0.2682  1119.7059  0.186350 -366.302986 -366.292738 -366.291793 -366.338405  36.247 -1926.681671 -1938.914331 -1950.769231 -1788.415083
7444      gdb_7445                CC(C)N(C)C(=O)N       3.05389    1.453080    1.256850   3.5447   72.24 -0.2276  0.0624  0.2900  1084.0968  0.176126 -382.366110 -382.356248 -382.355304 -382.400801  35.587 -1817.688378 -1829.274076 -1840.536608 -1685.342337
7445      gdb_7446         CC([NH+](C)C)C([O-])=O       3.00270    1.548350    1.295330   4.8614   67.53 -0.2395  0.0177  0.2572  1029.6301  0.164061 -402.227148 -402.217935 -402.216991 -402.260792  33.310 -1742.759410 -1753.863810 -1764.533345 -1616.493932
7446      gdb_7447        CC([NH3+])C(C)C([O-])=O       2.90299    1.655400    1.112340   6.2585   67.71 -0.2459  0.0307  0.2766  1074.6320  0.165218 -402.245192 -402.236305 -402.235361 -402.278570  33.100 -1754.082183 -1765.391150 -1776.060686 -1627.649787
7447      gdb_7448        CC([NH3+])C(N)C([O-])=O       2.96499    1.667290    1.122120   5.2681   64.19 -0.2417  0.0266  0.2682  1048.3781  0.154248 -418.291638 -418.282659 -418.281715 -418.325241  32.736 -1634.623294 -1644.985351 -1655.061890 -1514.709462
7448      gdb_7449        CC([NH3+])C(O)C([O-])=O       3.01199    1.704440    1.146590   5.2593   60.91 -0.2675  0.0164  0.2839  1017.3947  0.141865 -438.177357 -438.168966 -438.168022 -438.210057  31.325 -1575.181877 -1585.024356 -1594.507899 -1461.438968
7449      gdb_7450                CC(O)C(C)C(C)=O       2.61376    1.591390    1.396270   3.4410   71.13 -0.2493 -0.0249  0.2244  1041.4919  0.174176 -386.172405 -386.162618 -386.161674 -386.206727  35.434 -1857.011857 -1868.645246 -1879.907777 -1724.794455
7450      gdb_7451                CC(O)C(C)C(N)=O       2.60026    1.647960    1.447170   4.7038   67.75 -0.2492  0.0192  0.2684   996.7219  0.164041 -402.246172 -402.236576 -402.235631 -402.280328  34.928 -1754.697142 -1765.561205 -1776.230113 -1628.752948
7451      gdb_7452        CC(O)C([NH3+])C([O-])=O       3.08334    1.650740    1.123530   4.8734   60.45 -0.2540  0.0024  0.2565  1030.5465  0.141972 -438.173946 -438.165424 -438.164480 -438.207001  31.523 -1573.041444 -1582.801719 -1592.285262 -1459.521301
7452      gdb_7453                CC(O)C(O)C(C)=O       2.86013    1.640330    1.138730   2.5963   65.03 -0.2564 -0.0246  0.2318  1060.1223  0.150393 -422.098686 -422.089205 -422.088261 -422.132881  34.221 -1674.419288 -1684.466962 -1694.543501 -1555.237131
7453      gdb_7454                CC(O)C(O)C(N)=O       3.04048    1.675050    1.140660   4.1256   61.24 -0.2575  0.0245  0.2821  1024.0649  0.140667 -438.175106 -438.166110 -438.165166 -438.208541  33.263 -1573.769354 -1583.232190 -1592.715733 -1460.487664
7454      gdb_7455                 CC(C)C(C)C(C)C       2.70599    1.315420    1.115920   0.0829   88.16 -0.2924  0.0763  0.3687  1274.8404  0.244372 -315.488390 -315.477370 -315.476426 -315.524083  40.965 -2327.619134 -2343.811376 -2358.631883 -2156.661209
7455      gdb_7456                 CC(C)C(C)C(C)O       2.80855    1.306720    1.133460   1.3565   81.20 -0.2596  0.0707  0.3303  1231.1417  0.220955 -351.416435 -351.405763 -351.404819 -351.451631  39.703 -2146.133491 -2160.766373 -2174.400889 -1987.978632
7456      gdb_7457                 CC(C)C(C(C)C)O       2.81139    1.342440    1.139860   1.4770   81.16 -0.2591  0.0670  0.3261  1222.0303  0.220836 -351.419634 -351.408941 -351.407996 -351.454454  39.778 -2148.140892 -2162.760597 -2176.394485 -1989.750090
7457      gdb_7458                 CC(C)C(O)C(C)O       2.97598    1.347930    1.167930   2.2745   74.45 -0.2551  0.0619  0.3169  1170.0843  0.197571 -387.349822 -387.339471 -387.338527 -387.384699  38.198 -1968.000001 -1981.056581 -1993.505104 -1822.759905
7458      gdb_7459                 CC(O)C(C)C(C)O       2.86708    1.334340    1.152700   2.7500   74.15 -0.2540  0.0670  0.3210  1177.4152  0.197382 -387.345366 -387.334973 -387.334029 -387.380038  38.524 -1965.203821 -1978.234045 -1990.682569 -1819.835086
7459      gdb_7460                 CC(O)C(O)C(C)O       3.04192    1.355880    1.187880   1.6233   67.29 -0.2436  0.0623  0.3058  1121.7297  0.174084 -423.277382 -423.267318 -423.266374 -423.311685  37.011 -1786.210016 -1797.668958 -1808.931489 -1653.724668
7460      gdb_7461                  CC#CC1(CCC1)C       4.09100    1.105360    1.023220   0.1533   84.54 -0.2362  0.0592  0.2954  1268.4172  0.175662 -311.843876 -311.834522 -311.833578 -311.879180  33.598 -1924.208658 -1936.115014 -1947.377545 -1793.119518
7461      gdb_7462                  CC#CC1(C)CCO1       3.82387    1.201550    1.074640   1.7536   77.08 -0.2417  0.0371  0.2788  1191.9657  0.151486 -347.767088 -347.757837 -347.756893 -347.802733  32.018 -1739.690264 -1749.883520 -1759.960060 -1621.930042
7462      gdb_7463                  CC#CC1(COC1)C       4.10803    1.122800    1.024060   2.0287   76.86 -0.2469  0.0489  0.2958  1223.1487  0.151823 -347.762146 -347.752932 -347.751987 -347.798246  31.784 -1736.589114 -1746.805588 -1756.881500 -1619.114410
7463      gdb_7464                  CC#CC1(CCC1)O       3.53908    1.243040    1.084550   1.7995   76.90 -0.2413  0.0393  0.2806  1176.9192  0.151876 -347.770330 -347.761184 -347.760240 -347.805549  32.482 -1741.724648 -1751.983793 -1762.060332 -1623.697108
7464      gdb_7465                  CC#CC1(COC1)O       3.94207    1.178250    1.053030   3.1517   69.74 -0.2472  0.0283  0.2754  1164.8325  0.127927 -383.686368 -383.677324 -383.676380 -383.722037  30.724 -1552.704505 -1561.249922 -1570.140470 -1448.074281
7465      gdb_7466                  CC1(CCC1)CC#C       3.56503    1.414440    1.282800   0.6064   80.12 -0.2591  0.0513  0.3104  1055.3783  0.175565 -311.832791 -311.824056 -311.823112 -311.865675  33.423 -1917.252721 -1929.547504 -1940.810036 -1784.645009
7466      gdb_7467                  CC1(CC#C)CCO1       3.98172    1.391790    1.310970   2.0205   73.22 -0.2419  0.0478  0.2897  1016.5348  0.151436 -347.758524 -347.749859 -347.748915 -347.791976  31.874 -1734.316277 -1744.877253 -1754.953793 -1615.179928
7467      gdb_7468                  CC1(COC1)CC#C       3.77051    1.394780    1.276960   1.5909   72.70 -0.2473  0.0437  0.2910  1020.4339  0.151844 -347.751443 -347.742859 -347.741915 -347.784641  31.533 -1729.872886 -1740.484690 -1750.561230 -1610.577150
7468      gdb_7469                  CC1(CCC1)CC#N       3.58789    1.423770    1.289900   3.9637   74.99 -0.3034  0.0314  0.3349  1028.4800  0.165375 -327.941853 -327.933488 -327.932544 -327.974601  31.296 -1837.085936 -1848.723718 -1859.393253 -1710.770257
7469      gdb_7470                  CC1(CC#N)CCO1       3.99716    1.405900    1.319650   5.2603   68.14 -0.2611  0.0274  0.2885   988.4391  0.141261 -363.866899 -363.858614 -363.857670 -363.900159  29.748 -1653.718393 -1663.628643 -1673.112186 -1540.838937
7470      gdb_7471                  CC1(COC1)CC#N       3.77400    1.410930    1.285360   3.2311   67.70 -0.2617  0.0230  0.2847   992.3635  0.141643 -363.859326 -363.851131 -363.850186 -363.892285  29.436 -1648.966268 -1658.932993 -1668.415909 -1535.897931
7471      gdb_7472                C1C(CO1)(CC#N)N       3.95372    1.409040    1.301540   2.8782   64.37 -0.2609  0.0170  0.2778   966.7738  0.130679 -379.904078 -379.895991 -379.895046 -379.936931  29.034 -1528.444379 -1537.589695 -1546.479615 -1421.686900
7472      gdb_7473                  C#CCC1(CCC1)O       3.93688    1.409030    1.308790   1.1134   73.19 -0.2530  0.0405  0.2934  1008.2429  0.152145 -347.763597 -347.755256 -347.754312 -347.796106  32.006 -1737.499630 -1748.263919 -1758.340459 -1617.771540
7473      gdb_7474                  C#CCC1(COC1)O       4.16262    1.392870    1.302230   2.0247   65.91 -0.2502  0.0318  0.2820   973.5452  0.128398 -383.680071 -383.671911 -383.670967 -383.712749  30.129 -1548.753080 -1557.853216 -1566.743763 -1442.245978
7474      gdb_7475                C1CC(C1)(CC#N)O       3.90837    1.424070    1.317150   3.1996   68.05 -0.2746  0.0217  0.2963   981.8406  0.141779 -363.871265 -363.863233 -363.862289 -363.903714  30.022 -1656.458098 -1666.527107 -1676.010651 -1543.069731
7475      gdb_7476                C1C(CO1)(CC#N)O       4.12925    1.408510    1.309690   1.9057   60.91 -0.2656  0.0115  0.2771   947.3683  0.118003 -399.786358 -399.778515 -399.777571 -399.818920  28.174 -1466.844958 -1475.254834 -1483.552385 -1366.642438
7476      gdb_7477                  CC1(CCC1)CC=O       4.29963    1.192400    1.149520   2.8207   75.20 -0.2443 -0.0198  0.2245  1124.8169  0.175492 -349.008859 -349.000083 -348.999138 -349.042635  32.212 -1891.061122 -1903.329551 -1914.591455 -1758.757125
7477      gdb_7478                  CC1(CC=O)CCO1       4.09504    1.298050    1.210680   3.5282   68.13 -0.2425 -0.0212  0.2213  1053.7256  0.151418 -384.936607 -384.927917 -384.926973 -384.970699  30.710 -1709.389109 -1719.933771 -1730.010310 -1590.398343
7478      gdb_7479                  CC1(COC1)CC=O       4.05739    1.249960    1.157430   1.3896   67.93 -0.2493 -0.0283  0.2210  1074.2450  0.151641 -384.926845 -384.918197 -384.917253 -384.960886  30.418 -1703.263366 -1713.834383 -1723.910923 -1584.240597
7479      gdb_7480                  CC1(CCC1)NC=O       3.74032    1.449010    1.416820   3.5458   71.86 -0.2442  0.0322  0.2764   987.5669  0.165190 -365.084672 -365.076206 -365.075261 -365.117523  31.542 -1790.030291 -1801.604067 -1812.272975 -1663.523221
7480      gdb_7481                  CC1(CCC1)OC=O       4.12901    1.299790    1.216880   4.2807   68.71 -0.2684  0.0092  0.2776  1054.9378  0.152424 -384.959507 -384.951237 -384.950293 -384.992211  30.427 -1723.759065 -1734.567280 -1744.643820 -1603.897316
7481      gdb_7482                  CC1(COC1)NC=O       3.68459    1.512220    1.442920   3.5137   64.57 -0.2536  0.0206  0.2742   935.9809  0.141297 -401.001943 -400.993569 -400.992625 -401.035241  29.750 -1601.783866 -1611.637640 -1621.121183 -1488.672231
7482      gdb_7483                  CC1(COC1)OC=N       4.15273    1.323400    1.223380   2.8675   66.46 -0.2599  0.0146  0.2745  1033.0432  0.140810 -400.971614 -400.963342 -400.962398 -401.004711  29.587 -1582.752146 -1592.669925 -1602.153469 -1469.514381
7483      gdb_7484                  CC1(COC1)OC=O       4.13461    1.325670    1.219960   3.0137   61.57 -0.2676 -0.0036  0.2641  1011.1921  0.128559 -420.874261 -420.866173 -420.865229 -420.907098  28.607 -1533.933200 -1543.077889 -1551.968436 -1427.269848
7484      gdb_7485                C1CC(C1)(CC=O)O       3.35448    1.514770    1.307300   3.0016   67.84 -0.2423 -0.0196  0.2228   995.4461  0.152023 -384.938816 -384.930366 -384.929421 -384.972292  30.992 -1710.775277 -1721.470540 -1731.546452 -1591.397965
7485      gdb_7486                C1C(CO1)(CC=O)O       3.50096    1.523820    1.324340   2.7282   60.85 -0.2499 -0.0293  0.2206   951.1049  0.128207 -420.854950 -420.846709 -420.845764 -420.888375  29.118 -1521.815374 -1530.864054 -1539.753974 -1415.520997
7486      gdb_7487                   CC1(CCC1)CCO       3.91657    1.105700    1.048060   1.3516   77.98 -0.2613  0.0781  0.3394  1239.9263  0.199556 -350.193896 -350.184588 -350.183644 -350.227834  34.693 -2006.830885 -2020.542584 -2032.991108 -1861.257582
7487      gdb_7488                   CC1(CCO)CCO1       3.71405    1.204490    1.103480   2.2258   70.63 -0.2434  0.0745  0.3180  1161.5826  0.175765 -386.122417 -386.113270 -386.112326 -386.156596  33.101 -1825.643937 -1837.678932 -1848.941463 -1693.336802
7488      gdb_7489                   CC1(COC1)CCO       3.84880    1.134580    1.052020   2.5257   70.67 -0.2438  0.0703  0.3141  1191.0163  0.175772 -386.112871 -386.103644 -386.102699 -386.147768  32.824 -1819.653736 -1831.638530 -1842.900434 -1687.797152
7489      gdb_7490                   CCCC1(CCC1)C       3.84578    1.102160    1.044970   0.0599   85.24 -0.2771  0.0801  0.3572  1302.6103  0.222949 -314.274070 -314.264552 -314.263608 -314.308139  35.958 -2193.474025 -2208.831680 -2222.466196 -2034.867987
7490      gdb_7491                   CCCC1(C)CCO1       3.62287    1.211950    1.109320   1.5055   78.21 -0.2392  0.0799  0.3190  1217.2333  0.199055 -350.202387 -350.192991 -350.192047 -350.236799  34.369 -2012.159064 -2025.815543 -2038.264066 -1866.883201
7491      gdb_7492                   CCCC1(COC1)C       3.67979    1.146440    1.053470   1.9733   77.85 -0.2417  0.0729  0.3147  1248.9605  0.199239 -350.193282 -350.183841 -350.182897 -350.228404  34.083 -2006.445595 -2020.073835 -2032.522359 -1861.615263
7492      gdb_7493                   CCCC1(CCC1)O       3.53677    1.198640    1.087680   1.4179   78.14 -0.2511  0.0740  0.3251  1227.0471  0.199247 -350.203784 -350.194479 -350.193535 -350.237647  34.917 -2013.035694 -2026.749276 -2039.197800 -1867.415328
7493      gdb_7494                   CCCC1(COC1)O       3.77690    1.182600    1.083070   0.7855   71.02 -0.2511  0.0609  0.3121  1191.7591  0.175616 -386.121956 -386.112954 -386.112010 -386.155716  32.936 -1825.354655 -1837.480639 -1848.743170 -1692.784594
7494      gdb_7495                   CCOC1(CCC1)C       3.85330    1.231330    1.149280   0.9574   78.78 -0.2406  0.0847  0.3253  1188.7532  0.198808 -350.198443 -350.189173 -350.188229 -350.232414  34.549 -2009.684169 -2023.419713 -2035.868237 -1864.131574
7495      gdb_7496                   CCOC1(COC1)C       3.84112    1.255640    1.149950   2.1833   71.45 -0.2449  0.0719  0.3168  1144.2758  0.174967 -386.115358 -386.106220 -386.105276 -386.149614  32.753 -1821.214351 -1833.254993 -1844.517525 -1688.955534
7496      gdb_7497                   CC1(CCC1)COC       3.45410    1.303830    1.164060   0.9499   78.92 -0.2516  0.0812  0.3328  1167.3810  0.199128 -350.189650 -350.180360 -350.179416 -350.223519  34.215 -2004.166482 -2017.889476 -2030.338000 -1858.549881
7497      gdb_7498                   COCC1(C)CCO1       3.85267    1.269590    1.166000   1.3231   71.60 -0.2430  0.0777  0.3208  1134.0414  0.175193 -386.115910 -386.106727 -386.105783 -386.150145  32.632 -1821.560736 -1833.573140 -1844.835672 -1689.288741
7498      gdb_7499                   CC1(COC1)COC       3.67384    1.280260    1.151170   2.0683   71.59 -0.2433  0.0769  0.3202  1135.0772  0.175463 -386.108489 -386.099345 -386.098401 -386.142701  32.343 -1816.903991 -1828.940869 -1840.203400 -1684.617564
7499      gdb_7500                   COCC1(CCC1)O       3.80378    1.288010    1.175130   2.0876   71.82 -0.2494  0.0785  0.3279  1125.7673  0.176037 -386.120743 -386.111931 -386.110987 -386.154090  32.690 -1824.593487 -1836.838697 -1848.101229 -1691.764264
7500      gdb_7501                   COCC1(COC1)O       4.07792    1.260830    1.159300   3.0335   64.59 -0.2461  0.0681  0.3142  1095.6637  0.152263 -422.037578 -422.028927 -422.027983 -422.071145  30.855 -1636.073468 -1646.641974 -1656.718514 -1516.497235
7501      gdb_7502                 C1CC(C1)(CCO)O       3.58339    1.204810    1.092720   2.0491   70.95 -0.2553  0.0668  0.3221  1165.9096  0.175744 -386.122707 -386.113582 -386.112638 -386.156493  33.683 -1825.825914 -1837.874715 -1849.137246 -1693.272168
7502      gdb_7503                 C1C(CO1)(CCO)O       3.84728    1.188140    1.086600   1.9400   63.79 -0.2528  0.0584  0.3112  1130.3011  0.152082 -422.041620 -422.032775 -422.031831 -422.075428  31.707 -1638.609859 -1649.056629 -1659.133168 -1519.184856
7503      gdb_7504                  CC#CC1(C)CC1C       2.90575    1.310800    1.040130   0.1306   85.32 -0.2233  0.0621  0.2855  1241.5292  0.174431 -311.846640 -311.836690 -311.835746 -311.882390  35.252 -1925.943093 -1937.475453 -1948.737985 -1795.133822
7504      gdb_7505                  CC#CC1(C)CC1O       2.99977    1.355870    1.071740   1.8173   78.06 -0.2347  0.0460  0.2807  1173.6030  0.150735 -347.769350 -347.759688 -347.758744 -347.804172  34.080 -1741.109689 -1751.045039 -1761.121579 -1622.833028
7505      gdb_7506                  CC#CC1(C)CN1C       3.10300    1.320820    1.065980   1.4471   82.21 -0.2172  0.0464  0.2636  1200.4781  0.162647 -327.879647 -327.869895 -327.868951 -327.914894  34.293 -1798.051111 -1808.818538 -1819.488073 -1673.303577
7506      gdb_7507                  CC#CC1(C)NC1C       2.98295    1.310440    1.032120   1.3928   81.74 -0.2296  0.0521  0.2816  1227.9288  0.163065 -327.888327 -327.878571 -327.877627 -327.923519  34.379 -1803.497889 -1814.262806 -1824.932341 -1678.715842
7507      gdb_7508                  CC#CC1(C)OC1C       3.02573    1.322820    1.032410   2.0105   77.90 -0.2419  0.0363  0.2782  1209.3101  0.150186 -347.774016 -347.764336 -347.763391 -347.809142  33.739 -1744.037646 -1753.961701 -1764.037613 -1625.951748
7508      gdb_7509                  CC#CC1(O)CC1C       3.03615    1.295510    1.042310   1.5625   78.09 -0.2260  0.0426  0.2686  1204.1769  0.150732 -347.768915 -347.759288 -347.758344 -347.804529  34.026 -1740.836723 -1750.794036 -1760.870575 -1623.057049
7509      gdb_7510                  CC#CC1(O)CC1O       3.14000    1.316930    1.057150   1.9361   70.87 -0.2282  0.0367  0.2649  1150.4840  0.126904 -383.690291 -383.680835 -383.679891 -383.725631  32.901 -1555.166222 -1563.453106 -1572.343654 -1450.329549
7510      gdb_7511                  CC1(CC#C)CC1O       4.79992    1.171670    1.104440   1.4502   73.53 -0.2549  0.0522  0.3071  1114.0697  0.150880 -347.754549 -347.745491 -347.744547 -347.787827  33.808 -1731.821929 -1742.136294 -1752.212833 -1612.576393
7511      gdb_7512                  CC1(CC#N)CC1O       4.81673    1.178720    1.109210   4.1560   68.57 -0.2708  0.0326  0.3035  1085.5126  0.140674 -363.863447 -363.854763 -363.853819 -363.896567  31.679 -1651.552232 -1661.212106 -1670.695649 -1538.584925
7512      gdb_7513                  CC1CC1(C)CC#C       4.68411    1.155140    1.089110   0.7324   81.04 -0.2571  0.0530  0.3101  1174.9245  0.174424 -311.832021 -311.822625 -311.821680 -311.865647  35.082 -1916.769539 -1928.649539 -1939.911443 -1784.627438
7513      gdb_7514                  CC1CC1(C)CC#N       4.69746    1.162210    1.094080   4.1128   75.93 -0.2817  0.0336  0.3152  1145.9408  0.164265 -327.941205 -327.932187 -327.931243 -327.974667  32.941 -1836.679310 -1847.907328 -1858.576864 -1710.811672
7514      gdb_7515                  CC1CC1(O)CC#C       5.02444    1.187850    1.129620   0.9472   74.10 -0.2484  0.0435  0.2919  1114.8824  0.150873 -347.759513 -347.750495 -347.749550 -347.792781  33.713 -1734.936883 -1745.276349 -1755.352261 -1615.685073
7515      gdb_7516                  CC1CC1(O)CC#N       5.03442    1.189850    1.131780   3.2135   69.03 -0.2714  0.0254  0.2968  1089.7298  0.140545 -363.867718 -363.859029 -363.858085 -363.900884  31.690 -1654.232323 -1663.889059 -1673.372603 -1541.293881
7516      gdb_7517                  CC1NC1(C)CC#C       4.78071    1.175380    1.103720   1.4746   77.64 -0.2422  0.0446  0.2868  1147.7185  0.162971 -327.876780 -327.867498 -327.866554 -327.910443  34.288 -1796.252043 -1807.314399 -1817.983934 -1670.510534
7517      gdb_7518                  CC1NC1(C)CC#N       4.82234    1.178040    1.104220   4.2978   72.63 -0.2575  0.0242  0.2817  1121.9351  0.152678 -343.984797 -343.975880 -343.974936 -344.018284  32.219 -1715.429511 -1725.831728 -1735.908267 -1595.954935
7518      gdb_7519                  CC1OC1(C)CC#C       5.00796    1.178710    1.103830   2.0368   74.03 -0.2541  0.0498  0.3039  1132.2900  0.150067 -347.761991 -347.752725 -347.751781 -347.795742  33.680 -1736.491851 -1746.675694 -1756.752234 -1617.543127
7519      gdb_7520                  CC1OC1(C)CC#N       5.03877    1.185830    1.107940   5.0124   69.00 -0.2775  0.0291  0.3066  1103.9676  0.139813 -363.870074 -363.861176 -363.860232 -363.903684  31.576 -1655.710734 -1665.236321 -1674.719865 -1543.050906
7520      gdb_7521                  CN1CC1(C)CC#C       3.34948    1.372700    1.299830   1.4204   77.46 -0.2249  0.0545  0.2794  1062.7905  0.162564 -327.865688 -327.856465 -327.855521 -327.899225  34.159 -1789.291713 -1800.391092 -1811.060627 -1663.471138
7521      gdb_7522                  CN1CC1(C)CC#N       3.36430    1.384380    1.313620   4.3186   72.47 -0.2401  0.0346  0.2747  1033.8183  0.152335 -343.974868 -343.965999 -343.965055 -344.008294  32.056 -1709.198974 -1719.631311 -1729.707851 -1589.686120
7522      gdb_7523                  NC1(CC#N)CC1O       5.00266    1.193040    1.128610   1.7196   65.09 -0.2435  0.0234  0.2670  1053.8753  0.130246 -379.911678 -379.903419 -379.902475 -379.944391  30.631 -1533.213447 -1542.250832 -1551.141380 -1426.368118
7523      gdb_7524                  OC1CC1(O)CC#C       5.11848    1.202860    1.142540   2.1095   66.26 -0.2399  0.0396  0.2795  1056.5620  0.127319 -383.681333 -383.672671 -383.671726 -383.714290  32.390 -1549.544997 -1558.330123 -1567.220043 -1443.212969
7524      gdb_7525                  OC1CC1(O)CC#N       5.13511    1.204130    1.143700   1.4792   61.41 -0.2549  0.0206  0.2755  1032.0193  0.117062 -399.788977 -399.780705 -399.779761 -399.821747  30.265 -1468.488404 -1476.629078 -1484.926630 -1368.416406
7525      gdb_7526                  CC1(CC1O)NC=O       3.31729    1.585790    1.273720   2.5028   65.72 -0.2338  0.0251  0.2590   983.4905  0.140548 -401.003111 -400.994379 -400.993435 -401.036172  31.959 -1602.516796 -1612.145922 -1621.629466 -1489.256442
7526      gdb_7527                  CC1(CC1O)OC=N       3.74210    1.271460    1.222430   3.4742   67.07 -0.2561  0.0232  0.2793  1061.4978  0.139811 -400.974860 -400.966126 -400.965182 -401.008032  31.806 -1584.789040 -1594.416910 -1603.900454 -1471.598339
7527      gdb_7528                  CC1(CC1O)OC=O       3.73340    1.274980    1.219100   4.4062   62.16 -0.2670  0.0047  0.2717  1039.1306  0.127486 -420.877804 -420.869222 -420.868278 -420.910800  30.861 -1536.156465 -1544.991164 -1553.881711 -1429.592886
7528      gdb_7529                  CC1(CC=O)CC1O       4.85055    1.090110    1.024840   3.5927   68.82 -0.2441 -0.0205  0.2236  1161.7900  0.150630 -384.932226 -384.923104 -384.922160 -384.966307  32.691 -1706.639992 -1716.913570 -1726.990109 -1587.642323
7529      gdb_7530                  CC1CC1(C)CC=O       4.69940    1.080980    1.017740   2.8696   76.09 -0.2420 -0.0193  0.2227  1220.0523  0.174254 -349.009631 -349.000195 -348.999251 -349.044059  33.932 -1891.545559 -1903.399832 -1914.662363 -1759.650698
7530      gdb_7531                  CC1CC1(C)NC=O       4.30444    1.270420    1.212780   3.6219   72.77 -0.2436  0.0313  0.2749  1083.3498  0.164000 -365.082818 -365.073714 -365.072770 -365.116446  33.144 -1788.866889 -1800.040314 -1810.709850 -1662.847394
7531      gdb_7532                  CC1CC1(C)OC=O       4.57637    1.170100    1.087400   4.1958   69.47 -0.2670  0.0075  0.2745  1141.0481  0.151022 -384.956297 -384.947357 -384.946413 -384.989657  32.172 -1721.744761 -1732.132545 -1742.209085 -1602.294658
7532      gdb_7533                  CC1CC1(O)CC=O       4.73588    1.121590    1.046140   1.9409   69.09 -0.2430 -0.0240  0.2189  1164.3166  0.150456 -384.934744 -384.925528 -384.924584 -384.969066  32.832 -1708.220060 -1718.434652 -1728.511191 -1589.373620
7533      gdb_7534                  CC1NC1(C)CC=O       4.91518    1.087100    1.019060   2.5440   72.72 -0.2452 -0.0265  0.2187  1199.3747  0.162786 -365.053702 -365.044371 -365.043427 -365.088059  33.178 -1770.596337 -1781.627318 -1792.296853 -1645.034296
7534      gdb_7535                  CC1OC1(C)CC=O       5.06500    1.111170    1.034540   3.1783   69.11 -0.2471 -0.0240  0.2231  1170.6356  0.150005 -384.940273 -384.930990 -384.930046 -384.974755  32.501 -1711.689557 -1721.862106 -1731.938645 -1592.943519
7535      gdb_7536                  CN1CC1(C)CC=O       3.56323    1.245230    1.215130   3.0746   72.77 -0.2287 -0.0192  0.2095  1102.3985  0.162455 -365.043783 -365.034521 -365.033576 -365.078139  32.983 -1764.372075 -1775.446354 -1786.115262 -1638.809407
7536      gdb_7537                  OC1CC1(O)CC=O       5.04196    1.128350    1.051470   3.8062   61.47 -0.2395 -0.0181  0.2214  1106.9345  0.127165 -420.858369 -420.849690 -420.848745 -420.892190  31.190 -1523.960827 -1532.734658 -1541.624578 -1417.914944
7537      gdb_7538                   CC1(CCO)CC1O       4.55670    1.005840    0.946300   1.8882   71.52 -0.2518  0.0782  0.3300  1276.4668  0.174888 -386.117645 -386.108026 -386.107082 -386.151796  35.115 -1822.649464 -1834.388275 -1845.650806 -1690.324758
7538      gdb_7539                   CC1CC1(C)CCO       4.37378    0.998760    0.938880   1.3011   78.83 -0.2566  0.0807  0.3373  1338.9071  0.198333 -350.194489 -350.184481 -350.183537 -350.229165  36.427 -2007.202998 -2020.475441 -2032.923965 -1862.092797
7539      gdb_7540                   CC1CC1(O)CCO       4.78621    0.994930    0.950820   0.5147   71.65 -0.2503  0.0676  0.3179  1294.9376  0.174775 -386.121830 -386.112174 -386.111230 -386.156063  35.230 -1825.275589 -1836.991182 -1848.253713 -1693.002339
7540      gdb_7541                   CC1NC1(C)CCO       3.69351    1.265750    1.114140   2.0071   75.37 -0.2279  0.0689  0.2968  1167.7861  0.187301 -366.241547 -366.231842 -366.230898 -366.275808  35.435 -1888.128145 -1900.701543 -1912.557071 -1749.134902
7541      gdb_7542                   CC1OC1(C)CCO       4.64606    1.028240    0.953440   1.1573   71.80 -0.2568  0.0794  0.3362  1287.3797  0.174081 -386.125895 -386.115996 -386.115052 -386.160915  34.997 -1827.826413 -1839.389521 -1850.652053 -1696.047013
7542      gdb_7543                   CCCC1(C)CC1C       2.96449    1.195750    1.004390   0.0735   86.05 -0.2538  0.0865  0.3403  1329.4031  0.221807 -314.274216 -314.264035 -314.263091 -314.309112  37.648 -2193.565641 -2208.507258 -2222.141773 -2035.478554
7543      gdb_7544                   CCCC1(C)CC1O       2.98651    1.231650    1.029490   1.3076   78.79 -0.2502  0.0828  0.3330  1263.6780  0.198201 -350.197704 -350.187834 -350.186890 -350.232236  36.422 -2009.220440 -2022.579479 -2035.028002 -1864.019877
7544      gdb_7545                   CCCC1(C)CN1C       2.90581    1.330530    1.086480   1.1314   82.59 -0.2179  0.0810  0.2989  1233.4718  0.210124 -330.307491 -330.297589 -330.296645 -330.341851  36.670 -2065.841832 -2080.069343 -2093.110863 -1913.795773
7545      gdb_7546                   CCCC1(C)OC1C       3.02617    1.247150    1.026570   1.6591   78.97 -0.2540  0.0891  0.3431  1274.0536  0.197603 -350.205843 -350.195829 -350.194885 -350.240854  36.202 -2014.327735 -2027.596413 -2040.044937 -1869.427750
7546      gdb_7547                   CCCC1(O)CC1C       3.18121    1.181180    1.009110   1.2888   78.89 -0.2484  0.0769  0.3253  1290.3664  0.198112 -350.200521 -350.190642 -350.189698 -350.235011  36.510 -2010.988132 -2024.341524 -2036.790048 -1865.761215
7547      gdb_7548                   CCCC1(O)CC1O       3.20713    1.212180    1.030940   2.0214   71.74 -0.2436  0.0738  0.3174  1226.9867  0.174512 -386.122945 -386.113389 -386.112445 -386.157070  35.283 -1825.975261 -1837.753605 -1849.016137 -1693.634241
7548      gdb_7549                   CCOC1(C)CC1C       2.84138    1.423480    1.137990   0.9308   79.43 -0.2417  0.0886  0.3303  1188.2310  0.197559 -350.196583 -350.186672 -350.185727 -350.231159  36.221 -2008.517002 -2021.850313 -2034.298209 -1863.344050
7549      gdb_7550                   CCOC1(C)CC1O       2.88396    1.470230    1.169940   2.5370   71.88 -0.2330  0.0830  0.3160  1123.6330  0.174204 -386.119433 -386.109961 -386.109017 -386.153575  34.759 -1823.771450 -1835.602504 -1846.865036 -1691.441097
7550      gdb_7551                   CN1CC1(C)CCO       3.47941    1.120350    1.082530   1.7685   75.23 -0.2228  0.0809  0.3037  1226.8565  0.186812 -366.229174 -366.219461 -366.218517 -366.263543  35.364 -1880.363976 -1892.932354 -1904.787882 -1741.438504
7551      gdb_7552                   COCC1(C)CC1C       3.15773    1.262030    1.065760   1.0138   79.81 -0.2495  0.0844  0.3339  1238.2955  0.197980 -350.188275 -350.178336 -350.177392 -350.222903  35.872 -2003.303657 -2016.619398 -2029.067922 -1858.163336
7552      gdb_7553                   COCC1(C)CC1O       2.82873    1.577810    1.209110   2.7805   72.28 -0.2210  0.0741  0.2950  1088.7799  0.175082 -386.113658 -386.104378 -386.103433 -386.147230  34.159 -1820.147585 -1832.099122 -1843.361026 -1687.459552
7553      gdb_7554                   COCC1(C)CN1C       2.99511    1.471920    1.181320   2.0385   76.39 -0.2213  0.0787  0.3000  1128.0293  0.186195 -366.222305 -366.212583 -366.211638 -366.256609  34.908 -1876.053617 -1888.616347 -1900.471247 -1737.087357
7554      gdb_7555                   COCC1(C)NC1C       3.30716    1.261720    1.058410   1.4322   76.39 -0.2390  0.0804  0.3194  1221.9153  0.186737 -366.232790 -366.223017 -366.222073 -366.267275  35.019 -1882.633049 -1895.163776 -1907.019304 -1743.780368
7555      gdb_7556                   COCC1(C)OC1C       3.36737    1.276310    1.060900   2.4481   72.67 -0.2533  0.0836  0.3370  1201.9705  0.173726 -386.117617 -386.107850 -386.106906 -386.152257  34.450 -1822.631893 -1834.277833 -1845.540365 -1690.614040
7556      gdb_7557                   COCC1(O)CC1C       3.48851    1.239640    1.074510   1.8888   72.65 -0.2400  0.0811  0.3211  1197.4467  0.174753 -386.115180 -386.105727 -386.104783 -386.149194  34.418 -1821.102654 -1832.945631 -1844.208163 -1688.691980
7557      gdb_7558                   COCC1(O)CC1O       3.51670    1.275580    1.098000   1.6598   65.42 -0.2394  0.0762  0.3156  1134.0756  0.151094 -422.037588 -422.028409 -422.027465 -422.071392  33.220 -1636.079743 -1646.316925 -1656.393464 -1516.652230
7558      gdb_7559                   OCCC1(O)CC1O       3.24704    1.209070    1.031360   1.5959   64.35 -0.2497  0.0679  0.3176  1168.8377  0.151159 -422.042951 -422.033639 -422.032695 -422.076883  33.997 -1639.445074 -1649.598797 -1659.675336 -1520.097882
7559      gdb_7560                CC(=O)C1(CCC1)C       3.10839    1.641270    1.455570   2.6304   74.82 -0.2361 -0.0073  0.2288   989.1582  0.175387 -349.022094 -349.013139 -349.012195 -349.055742  33.003 -1899.366204 -1911.522308 -1922.784840 -1766.981885
7560      gdb_7561                CC(=O)C1(C)CCO1       2.94896    1.761240    1.606950   1.6875   67.44 -0.2314 -0.0146  0.2168   920.0122  0.151026 -384.948511 -384.939565 -384.938621 -384.983029  31.580 -1716.858976 -1727.242995 -1737.319535 -1598.135529
7561      gdb_7562                CC(=O)C1(COC1)C       3.07525    1.603580    1.540580   2.8292   67.45 -0.2482 -0.0196  0.2286   945.8469  0.151437 -384.938835 -384.929931 -384.928987 -384.973152  31.237 -1710.787199 -1721.197574 -1731.274113 -1591.937622
7562      gdb_7563                CC(=O)C1(CCC1)O       3.05213    1.893820    1.485340   2.7097   67.88 -0.2400 -0.0115  0.2285   919.3050  0.151581 -384.951003 -384.942379 -384.941435 -384.984335  31.893 -1718.422729 -1729.008806 -1739.085345 -1598.955055
7563      gdb_7564                CC(=O)C1(COC1)O       3.23120    1.778400    1.456260   3.0025   60.73 -0.2458 -0.0284  0.2174   901.2483  0.127593 -420.864374 -420.855758 -420.854814 -420.898435  30.144 -1527.729019 -1536.542383 -1545.432930 -1421.833738
7564      gdb_7565                CC1(CCC1)C(=O)N       3.17442    1.615680    1.520060   3.3883   70.98 -0.2381  0.0340  0.2721   955.6011  0.164935 -365.093815 -365.084934 -365.083990 -365.127581  32.767 -1795.767606 -1807.080965 -1817.750501 -1669.834707
7565      gdb_7566        CC1(CC[NH2+]1)C([O-])=O       3.17985    1.816660    1.517790   5.0677   63.56 -0.2441  0.0196  0.2637   894.2438  0.142775 -401.022751 -401.014930 -401.013985 -401.055034  29.044 -1614.841073 -1625.041860 -1634.524776 -1501.092517
7566      gdb_7567                CC1(CCO1)C(N)=O       3.03423    1.865350    1.600770   2.5131   63.84 -0.2320  0.0328  0.2648   882.0302  0.141542 -401.024646 -401.016243 -401.015299 -401.057756  30.709 -1616.030203 -1625.865779 -1635.349322 -1502.800596
7567      gdb_7568        CC1(C[NH2+]C1)C([O-])=O       2.93966    2.110950    1.519080   5.3564   63.81 -0.2554  0.0211  0.2766   868.2150  0.143192 -401.016597 -401.009017 -401.008073 -401.048256  28.724 -1610.979383 -1621.331399 -1630.814942 -1496.839261
7568      gdb_7569                CC1(COC1)C(=O)N       3.13226    1.642230    1.569340   3.7598   63.74 -0.2498  0.0218  0.2716   910.5238  0.141109 -401.011131 -401.002339 -401.001395 -401.045366  30.944 -1607.549419 -1617.140894 -1626.624437 -1495.025760
7569      gdb_7570              C1C(CO1)(C(=O)N)N       3.34736    1.799540    1.438050   4.1020   60.67 -0.2403  0.0222  0.2625   888.2534  0.131130 -417.060582 -417.052449 -417.051505 -417.093583  29.753 -1489.976195 -1499.092018 -1507.982566 -1383.055564
7570      gdb_7571              C1CC(C1)(C(=O)N)O       3.11134    1.964500    1.490970   3.0754   64.26 -0.2400  0.0359  0.2758   885.1276  0.141559 -401.026064 -401.017594 -401.016650 -401.060919  31.356 -1616.920011 -1626.713544 -1636.197087 -1504.785407
7571      gdb_7572              C1C(CO1)(C(=O)N)O       3.44454    1.812630    1.435950   3.8361   57.11 -0.2502  0.0206  0.2708   870.6945  0.117704 -436.941220 -436.932954 -436.932010 -436.974716  29.555 -1427.346404 -1435.490216 -1443.787767 -1327.473954
7572      gdb_7573        [NH3+]C1(CCC1)C([O-])=O       3.02387    1.969300    1.516450   4.8521   63.58 -0.2502  0.0190  0.2692   880.4150  0.143273 -401.024666 -401.016950 -401.016006 -401.056738  29.313 -1616.042753 -1626.309428 -1635.792971 -1502.161792
7573      gdb_7574        NC1(C[NH2+]C1)C([O-])=O       3.02646    2.126020    1.540750   5.1344   60.52 -0.2436  0.0161  0.2597   840.7866  0.132183 -417.063636 -417.056215 -417.055271 -417.095137  28.278 -1491.892607 -1501.455217 -1510.345765 -1384.030713
7574      gdb_7575        [NH3+]C1(COC1)C([O-])=O       3.36956    1.803180    1.445400   4.5571   56.55 -0.2581  0.0042  0.2623   868.7804  0.119352 -436.939323 -436.931703 -436.930759 -436.971881  27.537 -1426.156020 -1434.705202 -1443.002754 -1325.694966
7575      gdb_7576        OC1(C[NH2+]C1)C([O-])=O       3.09047    2.138620    1.559210   4.2409   57.07 -0.2723  0.0067  0.2790   818.7869  0.119991 -436.949636 -436.942675 -436.941731 -436.980637  26.817 -1432.627520 -1441.590231 -1449.887782 -1331.189435
7576      gdb_7577                 CC(C)C1(CCC1)C       3.04028    1.494620    1.383520   0.0444   84.42 -0.2761  0.0760  0.3521  1091.9082  0.222774 -314.273560 -314.264131 -314.263187 -314.306803  36.554 -2193.153995 -2208.567499 -2222.202014 -2034.029635
7577      gdb_7578                 CC(C)C1(C)CCO1       2.97572    1.582840    1.489740   1.5543   77.37 -0.2386  0.0762  0.3147  1026.6282  0.198642 -350.202514 -350.193115 -350.192171 -350.236271  35.076 -2012.238758 -2025.893354 -2038.341877 -1866.551876
7578      gdb_7579                 CC(C)C1(COC1)C       3.04565    1.499960    1.413620   1.9407   77.01 -0.2421  0.0660  0.3082  1047.7314  0.198859 -350.192933 -350.183602 -350.182658 -350.226636  34.769 -2006.226594 -2019.923861 -2032.372384 -1860.505827
7579      gdb_7580                 CC(C)C1(CCC1)O       2.92905    1.579900    1.501810   1.3454   77.38 -0.2525  0.0660  0.3185  1023.9739  0.198855 -350.204281 -350.195016 -350.194072 -350.237403  35.577 -2013.347566 -2027.086248 -2039.534772 -1867.262216
7580      gdb_7581                 CC(C)C1(COC1)O       3.09273    1.562690    1.471190   0.7253   70.25 -0.2511  0.0565  0.3076   992.2453  0.175043 -386.122650 -386.113532 -386.112587 -386.156027  33.726 -1825.790146 -1837.843339 -1849.105243 -1692.979749
7581      gdb_7582                 CC(O)C1(C)CCC1       2.84375    1.555810    1.517020   1.4199   77.28 -0.2572  0.0676  0.3249  1024.1512  0.199056 -350.200165 -350.190891 -350.189947 -350.233400  35.490 -2010.764739 -2024.497774 -2036.946297 -1864.750298
7582      gdb_7583                 CC(O)C1(C)CCO1       3.11059    1.577760    1.491240   2.9089   70.28 -0.2359  0.0670  0.3028   986.2325  0.175083 -386.125478 -386.116344 -386.115399 -386.158894  33.892 -1827.564742 -1839.607894 -1850.869798 -1694.778817
7583      gdb_7584                 CC(O)C1(C)COC1       3.03170    1.545330    1.495140   2.4656   70.28 -0.2412  0.0602  0.3014   987.5440  0.175300 -386.120030 -386.110879 -386.109935 -386.153681  33.611 -1824.146073 -1836.178558 -1847.441089 -1691.507613
7584      gdb_7585                 CC(O)C1(O)CCC1       3.01197    1.601950    1.526600   2.0981   70.28 -0.2532  0.0607  0.3139   975.1391  0.175797 -386.132938 -386.124136 -386.123192 -386.165670  33.912 -1832.245959 -1844.497445 -1855.759976 -1699.030818
7585      gdb_7586                 CC(O)C1(O)COC1       3.17114    1.586940    1.510400   1.9914   63.20 -0.2538  0.0501  0.3039   940.7712  0.151832 -422.050536 -422.041831 -422.040887 -422.083474  32.240 -1644.204729 -1654.739350 -1664.815890 -1524.233794
7586      gdb_7587                 CC(C)C1(C)CC1C       2.51165    1.594770    1.372140   0.1081   85.10 -0.2551  0.0818  0.3370  1112.5580  0.221597 -314.273731 -314.263634 -314.262689 -314.307724  38.246 -2193.261299 -2208.255627 -2221.889515 -2034.607571
7587      gdb_7588                 CC(C)C1(C)CC1O       2.53371    1.668010    1.416070   1.3258   77.98 -0.2496  0.0806  0.3302  1049.7653  0.198057 -350.197718 -350.187957 -350.187013 -350.231360  36.980 -2009.229225 -2022.656662 -2035.105186 -1863.470179
7588      gdb_7589                 CC(C)C1(C)CN1C       2.59939    1.628780    1.422480   1.1492   82.03 -0.2176  0.0797  0.2973  1072.2236  0.209740 -330.307037 -330.297102 -330.296158 -330.340889  37.337 -2065.556943 -2079.763746 -2092.805266 -1913.192110
7589      gdb_7590                 CC(C)C1(C)OC1C       2.61070    1.584570    1.394090   1.7231   78.02 -0.2531  0.0820  0.3352  1077.7512  0.197232 -350.205720 -350.195698 -350.194754 -350.240192  36.877 -2014.250552 -2027.514209 -2039.962733 -1869.012339
7590      gdb_7591                 CC(C)C1(O)CC1C       2.64204    1.616100    1.386340   1.2350   78.07 -0.2487  0.0710  0.3197  1066.0680  0.197725 -350.201615 -350.191788 -350.190844 -350.235301  37.149 -2011.674627 -2025.060649 -2037.509173 -1865.943192
7591      gdb_7592                 CC(C)C1(O)CC1O       2.66348    1.682840    1.431550   2.0303   71.04 -0.2437  0.0706  0.3143  1004.8214  0.174097 -386.124656 -386.115100 -386.114156 -386.158126  35.946 -1827.048929 -1838.827273 -1850.089805 -1694.296890
7592      gdb_7593                 CC(O)C1(C)CC1C       2.57754    1.637380    1.387270   1.3567   78.08 -0.2545  0.0720  0.3264  1063.4780  0.197897 -350.200165 -350.190187 -350.189243 -350.234365  37.158 -2010.764739 -2024.056007 -2036.504531 -1865.355844
7593      gdb_7594                 CC(O)C1(C)CC1O       2.64206    1.771230    1.424250   2.7527   70.86 -0.2513  0.0694  0.3207   991.3534  0.174866 -386.127396 -386.118031 -386.117086 -386.160635  35.439 -1828.768304 -1840.666502 -1851.928406 -1695.871310
7594      gdb_7595                 CC(O)C1(C)CN1C       2.66872    1.694490    1.437770   1.5761   75.02 -0.2213  0.0689  0.2902  1019.9390  0.185922 -366.233751 -366.223927 -366.222982 -366.267712  36.295 -1883.236085 -1895.734809 -1907.589709 -1744.054589
7595      gdb_7596                 CC(O)C1(C)NC1C       2.64289    1.599970    1.403280   2.0452   74.72 -0.2378  0.0679  0.3057  1048.6074  0.186420 -366.245532 -366.235616 -366.234672 -366.279934  36.416 -1890.628769 -1903.069762 -1914.925290 -1751.724004
7596      gdb_7597                 CC(O)C1(C)OC1C       2.69233    1.575340    1.422550   1.0761   71.04 -0.2516  0.0700  0.3215  1033.4069  0.173767 -386.130465 -386.120698 -386.119754 -386.164581  35.692 -1830.694129 -1842.340069 -1853.602600 -1698.347461
7597      gdb_7598                 CC(O)C1(O)CC1C       2.73001    1.623410    1.422570   2.0701   71.03 -0.2508  0.0628  0.3137  1017.6323  0.174497 -386.129194 -386.119728 -386.118784 -386.162746  35.606 -1829.896565 -1841.731385 -1852.993916 -1697.195982
7598      gdb_7599                 CC(O)C1(O)CC1O       2.76865    1.639000    1.471290   3.3980   64.07 -0.2470  0.0596  0.3066   964.4074  0.150942 -422.050120 -422.041019 -422.040075 -422.083163  34.334 -1643.943686 -1654.229813 -1664.306353 -1524.038638
7599      gdb_7600                CC(=O)C1(C)CC1O       2.70934    1.990910    1.402230   3.3082   69.21 -0.2360 -0.0217  0.2143   946.3262  0.151348 -384.953899 -384.945254 -384.944310 -384.986658  32.511 -1720.239995 -1730.812894 -1740.889434 -1600.412759
7600      gdb_7601                CC(=O)C1(O)CC1O       2.80055    2.006750    1.427110   3.4763   62.45 -0.2356 -0.0260  0.2097   901.2146  0.127371 -420.878206 -420.869777 -420.868833 -420.910774  31.495 -1536.408723 -1545.339431 -1554.229979 -1429.576571
7601      gdb_7602        CC1(CC1[NH3+])C([O-])=O       3.34129    1.620730    1.322580  14.7207   67.26 -0.1671 -0.0318  0.1353   960.7940  0.141353 -400.944569 -400.935845 -400.934901 -400.977944  31.314 -1565.781165 -1575.415310 -1584.898854 -1452.717848
7602      gdb_7603                CC1(CC1O)C(N)=O       3.38356    1.609890    1.312200   2.4762   65.17 -0.2435  0.0323  0.2758   965.0639  0.140378 -401.021318 -401.012138 -401.011194 -401.055338  33.039 -1613.941853 -1623.289854 -1632.773398 -1501.283280
7603      gdb_7604                CC1CC1(C)C(C)=O       3.19192    1.550700    1.281380   2.7035   76.25 -0.2379 -0.0065  0.2314  1056.9717  0.174496 -349.026611 -349.017202 -349.016258 -349.060538  34.486 -1902.200662 -1914.071877 -1925.334409 -1769.991418
7604      gdb_7605                CC1CC1(C)C(N)=O       3.26728    1.579830    1.297030   3.4003   72.49 -0.2409  0.0353  0.2761  1021.3239  0.164208 -365.098120 -365.088823 -365.087878 -365.131734  34.176 -1798.469032 -1809.521348 -1820.190256 -1672.440752
7605      gdb_7606        CC1CC1([NH3+])C([O-])=O       3.37974    1.606680    1.320960   5.4372   64.57 -0.2462  0.0231  0.2693   971.5596  0.142047 -401.028378 -401.020040 -401.019096 -401.061039  31.024 -1618.372066 -1628.248431 -1637.731974 -1504.860708
7606      gdb_7607                CC1CC1(O)C(C)=O       3.33421    1.575030    1.312640   2.4423   69.55 -0.2356 -0.0110  0.2246  1008.4382  0.150583 -384.953423 -384.944254 -384.943310 -384.986997  33.406 -1719.941301 -1730.185385 -1740.261925 -1600.625484
7607      gdb_7608                CC1CC1(O)C(N)=O       3.45946    1.596220    1.319460   2.8396   65.46 -0.2381  0.0296  0.2677   975.3996  0.141019 -401.026976 -401.018318 -401.017374 -401.059723  32.452 -1617.492299 -1627.167860 -1636.651404 -1504.034907
7608      gdb_7609                CC1NC1(C)C(C)=O       3.22106    1.562180    1.308280   2.6152   72.95 -0.2476 -0.0190  0.2286  1031.6833  0.163226 -365.072885 -365.063600 -365.062656 -365.106541  33.616 -1782.633842 -1793.693688 -1804.363224 -1656.631918
7609      gdb_7610                CC1NC1(C)C(N)=O       3.33884    1.594040    1.309980   3.5765   69.11 -0.2438  0.0224  0.2662   998.7414  0.152895 -381.144744 -381.135549 -381.134605 -381.178273  33.336 -1679.121840 -1689.348982 -1699.425521 -1559.417596
7610      gdb_7611                CC1OC1(C)C(C)=O       3.25471    1.580970    1.303150   2.0614   68.88 -0.2416 -0.0198  0.2219  1014.9449  0.149796 -384.953450 -384.943994 -384.943049 -384.987677  33.306 -1719.958243 -1730.022233 -1740.098145 -1601.052190
7611      gdb_7612                CC1OC1(C)C(N)=O       3.36920    1.589500    1.336980   2.3383   64.95 -0.2418  0.0218  0.2635   979.0741  0.140053 -401.028588 -401.019601 -401.018657 -401.061947  32.543 -1618.503843 -1627.972954 -1637.456498 -1505.430487
7612      gdb_7613                CN1CC1(C)C(C)=O       3.17318    1.656870    1.322870   2.7922   72.74 -0.2278 -0.0107  0.2171  1007.9414  0.162185 -365.058083 -365.048577 -365.047633 -365.092496  33.835 -1773.345454 -1784.266621 -1794.936156 -1647.818554
7613      gdb_7614                CN1CC1(C)C(N)=O       3.34473    1.663200    1.350250   3.2769   68.89 -0.2289  0.0301  0.2590   972.1596  0.152829 -381.133236 -381.124380 -381.123436 -381.166214  32.832 -1671.900467 -1682.340334 -1692.416873 -1551.850465
7614      gdb_7615                NC(=O)C1(O)CC1O       2.80617    2.085780    1.458160   4.0755   58.36 -0.2332  0.0151  0.2483   863.3422  0.117929 -436.952479 -436.944590 -436.943645 -436.984226  30.457 -1434.411528 -1442.791911 -1451.088835 -1333.441565
7615      gdb_7616        [NH3+]C1(CC1O)C([O-])=O       3.46433    1.645130    1.351240   5.3972   57.41 -0.2495  0.0182  0.2677   912.5080  0.118593 -436.951573 -436.943601 -436.942656 -436.983758  29.628 -1433.843005 -1442.171304 -1450.468228 -1333.147891
7616      gdb_7617        NC1(CC1[NH3+])C([O-])=O       3.42758    1.630730    1.349010   5.3207   61.34 -0.2456  0.0237  0.2693   935.0908  0.131897 -417.075445 -417.067558 -417.066613 -417.107426  30.030 -1499.302861 -1508.573052 -1517.462972 -1391.742171
7617      gdb_7618        [NH3+]C1CC1(O)C([O-])=O       3.55677    1.640610    1.359780   5.2138   57.93 -0.2527  0.0162  0.2689   913.4898  0.118918 -436.954216 -436.946514 -436.945570 -436.986138  29.166 -1435.501511 -1443.999238 -1452.296789 -1334.641362
7618      gdb_7619               CC(=O)C1CC(=N)O1       4.75885    1.363060    1.211890   0.7817   62.97 -0.2553 -0.0326  0.2228   987.9090  0.117201 -399.816678 -399.808734 -399.807790 -399.850027  28.055 -1485.871031 -1494.217528 -1502.515080 -1386.162361
7619      gdb_7620               CC(=O)C1CC(=O)C1       5.28496    1.185850    1.095680   3.6468   66.48 -0.2478 -0.0249  0.2229  1083.8516  0.127869 -383.771538 -383.763268 -383.762324 -383.805496  29.234 -1606.149446 -1615.180556 -1624.071103 -1500.445555
7620      gdb_7621               CC(=O)C1CC(=O)N1       4.84412    1.322390    1.183450   4.5827   62.40 -0.2523 -0.0306  0.2217  1010.5463  0.117238 -399.840512 -399.832354 -399.831410 -399.874068  28.493 -1500.827080 -1509.039291 -1517.336842 -1401.248305
7621      gdb_7622               CC(=O)C1CC(=O)O1       4.58477    1.395530    1.182420   2.2838   57.99 -0.2643 -0.0386  0.2257   979.9914  0.105009 -419.721007 -419.713162 -419.712218 -419.755050  27.069 -1438.107556 -1445.627624 -1453.332179 -1345.571941
7622      gdb_7623               CC(=O)N1CC(=O)C1       5.30335    1.286870    1.062430   2.5844   63.76 -0.2507 -0.0424  0.2083  1052.6284  0.116768 -399.829824 -399.821658 -399.820714 -399.863288  28.210 -1494.120264 -1502.327455 -1510.625006 -1394.483758
7623      gdb_7624               NC(=O)C1CC(=N)O1       4.96594    1.391260    1.213420   2.1865   59.34 -0.2542  0.0122  0.2665   959.7794  0.107395 -415.891622 -415.884055 -415.883111 -415.924184  27.403 -1384.294894 -1391.988782 -1399.693337 -1290.469748
7624      gdb_7625               C1C(CC1=O)C(=O)N       5.65754    1.155020    1.136270   4.9504   62.90 -0.2444 -0.0171  0.2273  1047.3395  0.117748 -399.843849 -399.835718 -399.834774 -399.877584  28.854 -1502.921078 -1511.150231 -1519.447783 -1403.454626
7625      gdb_7626               NC(=O)C1CC(=O)N1       4.88461    1.356230    1.202530   5.5414   58.58 -0.2511  0.0098  0.2609   969.3008  0.107015 -415.911828 -415.903843 -415.902899 -415.945262  28.165 -1396.974341 -1404.405930 -1412.110486 -1303.696383
7626      gdb_7627               NC(=O)C1CC(=O)O1       4.99172    1.396430    1.219570   1.1445   54.37 -0.2628 -0.0052  0.2576   936.6407  0.095416 -435.796262 -435.788891 -435.787947 -435.828690  26.341 -1336.726574 -1343.654901 -1350.766461 -1249.554907
7627      gdb_7628               C1C(=O)CN1C(=O)N       5.40803    1.324270    1.105570   3.3508   59.48 -0.2533 -0.0370  0.2163  1000.9720  0.106901 -415.893110 -415.885561 -415.884616 -415.925317  27.393 -1385.228628 -1392.933811 -1400.637739 -1291.180716
7628      gdb_7629       [O-]C(=O)C1CC(=[NH2+])N1       5.00121    1.358920    1.179510   6.1302   59.51 -0.2416  0.0081  0.2497   977.5843  0.107739 -415.886774 -415.879238 -415.878294 -415.919076  27.438 -1381.252731 -1388.966071 -1396.670627 -1287.264432
7629      gdb_7630                CC(C)C1CC(=N)O1       4.15022    1.306860    1.265360   2.8419   72.81 -0.2588  0.0298  0.2886  1065.4792  0.164859 -365.074992 -365.066481 -365.065537 -365.108123  31.546 -1783.956004 -1795.501542 -1806.171077 -1657.624637
7630      gdb_7631                CC(C)C1CC(=O)C1       4.59988    1.158940    0.974490   2.9631   75.73 -0.2390 -0.0158  0.2233  1217.2004  0.174989 -349.025054 -349.016185 -349.015241 -349.058609  33.004 -1901.223631 -1913.433701 -1924.696232 -1768.780954
7631      gdb_7632                CC(C)C1CC(=O)N1       4.26564    1.241540    1.193290   3.8666   72.09 -0.2458  0.0357  0.2815  1095.4964  0.164793 -365.095946 -365.087266 -365.086322 -365.129294  32.078 -1797.104827 -1808.544316 -1819.213852 -1670.909630
7632      gdb_7633                CC(C)C1CC(=O)O1       4.17027    1.312010    1.269370   4.1042   67.75 -0.2731  0.0123  0.2853  1042.9355  0.152804 -384.980069 -384.971717 -384.970773 -385.013097  30.557 -1736.661905 -1747.418665 -1757.495204 -1617.003469
7633      gdb_7634                CC(C)N1CC(=O)C1       4.79752    1.231290    1.025190   2.7158   73.21 -0.2294 -0.0221  0.2073  1153.6210  0.163382 -365.058984 -365.050403 -365.049459 -365.091941  31.861 -1773.910840 -1785.412452 -1796.081988 -1647.470286
7634      gdb_7635                CC(O)C1CC(=N)O1       4.35623    1.345340    1.308170   2.6310   65.89 -0.2647  0.0255  0.2903  1005.4292  0.141494 -401.003328 -400.995219 -400.994275 -401.035963  30.110 -1602.652966 -1612.673030 -1622.156573 -1489.125293
7635      gdb_7636                CC(O)C1CC(=O)C1       4.75404    1.164540    0.987140   3.1673   68.65 -0.2411 -0.0187  0.2224  1165.0833  0.151324 -384.950518 -384.941831 -384.940886 -384.984278  31.871 -1718.118387 -1728.664931 -1738.740843 -1598.919287
7636      gdb_7637                CC(O)C1CC(=O)N1       4.52729    1.273810    1.222960   3.6365   65.18 -0.2539  0.0232  0.2771  1036.6939  0.141591 -401.024471 -401.016294 -401.015350 -401.057078  30.474 -1615.920389 -1625.897782 -1635.381325 -1502.375145
7637      gdb_7638                CC(O)C1CC(=O)O1       4.35031    1.358190    1.323840   3.5547   60.82 -0.2779  0.0081  0.2861   979.0579  0.129559 -420.908469 -420.900552 -420.899607 -420.940961  29.049 -1555.399028 -1564.651021 -1573.540941 -1448.519185
7638      gdb_7639                 CC(C)C1CC(C)C1       4.16799    1.102560    0.954130   0.0927   85.90 -0.2777  0.0859  0.3636  1344.7170  0.222543 -314.278365 -314.268749 -314.267805 -314.312405  36.362 -2196.169176 -2211.465335 -2225.099851 -2037.544941
7639      gdb_7640                 CC(C)C1CC(C)O1       3.63797    1.313040    1.244570   1.4679   78.29 -0.2395  0.0835  0.3231  1134.9415  0.198903 -350.205323 -350.195974 -350.195030 -350.239334  34.635 -2014.001431 -2027.687402 -2040.135925 -1868.473936
7640      gdb_7641                 CC(C)C1CC(O)C1       4.26932    1.107080    0.956350   1.3334   78.63 -0.2525  0.0782  0.3307  1285.7702  0.199032 -350.202828 -350.193472 -350.192528 -350.236651  35.175 -2012.435796 -2026.117374 -2038.565898 -1866.790329
7641      gdb_7642                 CC(O)C1CC(C)C1       4.30810    1.102580    0.961510   1.5227   78.72 -0.2544  0.0738  0.3282  1294.8346  0.199002 -350.203680 -350.194272 -350.193328 -350.237660  35.208 -2012.970433 -2026.619382 -2039.067905 -1867.423486
7642      gdb_7643                 CC(O)C1CC(C)O1       3.79465    1.386800    1.305220   1.5614   71.24 -0.2509  0.0781  0.3290  1059.1632  0.176058 -386.135650 -386.126876 -386.125932 -386.168949  32.857 -1833.947763 -1846.216819 -1857.479351 -1701.088420
7643      gdb_7644                 CC(O)C1CC(O)C1       4.46853    1.095360    0.954010   1.5352   71.17 -0.2552  0.0688  0.3240  1242.2471  0.175653 -386.128627 -386.119570 -386.118626 -386.162229  33.918 -1829.540768 -1841.632238 -1852.894770 -1696.871560
7644      gdb_7645                CC(=O)C1CC(O)C1       3.77418    1.547370    1.341040   4.0080   68.26 -0.2447 -0.0281  0.2165   979.8286  0.152921 -384.952048 -384.943838 -384.942894 -384.985263  30.442 -1719.078476 -1729.924341 -1740.000881 -1599.537384
7645      gdb_7646                CC(=O)N1CC(C1)O       4.69376    1.254650    1.068680   3.6031   66.69 -0.2341  0.0327  0.2668  1100.3476  0.140673 -401.011676 -401.002799 -401.001854 -401.046360  30.461 -1607.891411 -1617.429548 -1626.912464 -1495.649504
7646      gdb_7647                CC1CC(C1)C(C)=O       4.63467    1.207640    1.118700   2.4837   75.74 -0.2390 -0.0080  0.2310  1159.8183  0.175483 -349.024236 -349.015223 -349.014279 -349.058427  32.602 -1900.710328 -1912.830037 -1924.092569 -1768.666747
7647      gdb_7648                CC1CC(C1)C(N)=O       5.00563    1.191430    1.140280   3.2556   72.31 -0.2401  0.0336  0.2737  1124.3533  0.165152 -365.095781 -365.086716 -365.085772 -365.131459  32.299 -1797.001288 -1808.199186 -1818.868722 -1672.268187
7648      gdb_7649        CC1CC([NH2+]1)C([O-])=O       5.13876    1.241940    1.117330   5.4431   64.49 -0.2458  0.0183  0.2641  1076.7293  0.143025 -401.021981 -401.014170 -401.013226 -401.054659  28.653 -1614.357891 -1624.564953 -1634.048496 -1500.857201
7649      gdb_7650                CC1CC(O1)C(C)=O       4.71106    1.289430    1.093430   1.8617   68.35 -0.2325 -0.0154  0.2171  1111.7841  0.151288 -384.949364 -384.940499 -384.939555 -384.984069  31.115 -1717.394242 -1727.829089 -1737.905628 -1598.788138
7650      gdb_7651                CC1CC(O1)C(N)=O       5.02574    1.294940    1.131010   2.9761   64.61 -0.2332  0.0316  0.2648  1065.2574  0.141739 -401.025089 -401.016703 -401.015759 -401.058662  30.317 -1616.308189 -1626.154433 -1635.637977 -1503.369119
7651      gdb_7652                CC1CN(C1)C(=O)C       4.56881    1.247910    1.065110   4.0404   73.80 -0.2313  0.0364  0.2677  1154.9133  0.164308 -365.089373 -365.080203 -365.079259 -365.124571  31.640 -1792.980211 -1804.112220 -1814.781756 -1667.945905
7652      gdb_7653                CC1CN(C1)C(=O)N       5.01531    1.260210    1.071820   3.7661   69.56 -0.2322  0.0564  0.2886  1116.6467  0.154573 -381.151475 -381.143010 -381.142066 -381.184770  30.805 -1683.345603 -1694.030827 -1704.107366 -1563.494522
7653      gdb_7654         C[NH+]1CC(C1)C([O-])=O       3.93229    1.581400    1.378260  11.7255   65.18 -0.1772 -0.0034  0.1737   931.1771  0.143771 -400.962216 -400.954534 -400.953590 -400.994963  28.223 -1576.854816 -1587.142826 -1596.626369 -1463.397424
7654      gdb_7655                NC(=O)C1CC(O)C1       3.78346    1.611300    1.377930   5.2257   64.77 -0.2375  0.0163  0.2537   931.7338  0.142846 -401.025687 -401.017726 -401.016781 -401.058228  29.933 -1616.683440 -1626.796375 -1636.279291 -1503.096781
7655      gdb_7656                C1C(CN1C(=O)N)O       4.71782    1.287810    1.113910   3.4298   62.38 -0.2360  0.0556  0.2917  1049.2632  0.130870 -417.073955 -417.065750 -417.064806 -417.106995  29.693 -1498.367873 -1507.438515 -1516.329063 -1391.471715
7656      gdb_7657        [NH3+]C1CC(C1)C([O-])=O       4.82716    1.281440    1.214550  16.5398   69.32 -0.1511 -0.0374  0.1138  1021.3873  0.142938 -400.937791 -400.929734 -400.928790 -400.970767  29.406 -1561.527909 -1571.580603 -1581.064146 -1448.214216
7657      gdb_7658                 CC1(C)C2CC1C2O       3.03258    2.147010    1.508450   1.5519   74.98 -0.2512  0.0810  0.3322   907.2052  0.176718 -348.943292 -348.935095 -348.934151 -348.975353  32.137 -1849.917240 -1862.548996 -1873.811527 -1716.537064
7658      gdb_7659                 CC1(C)C2OC1C2O       3.13617    2.149190    1.511030   1.6731   68.26 -0.2417  0.0602  0.3019   877.0129  0.151896 -384.864244 -384.856206 -384.855262 -384.895942  31.130 -1663.980676 -1674.934473 -1685.011012 -1543.487652
7659      gdb_7660                 CC1(O)C2CC1C2O       3.13972    2.245200    1.572160   2.9572   67.92 -0.2400  0.0631  0.3031   850.5434  0.153834 -384.887531 -384.880173 -384.879228 -384.918414  30.097 -1678.593478 -1689.973981 -1700.049893 -1557.589035
7660      gdb_7661                 CC1(O)C2NC1C2O       3.20105    2.248260    1.574420   1.8718   64.63 -0.2418  0.0585  0.3003   832.6199  0.142348 -400.924771 -400.917534 -400.916590 -400.955542  29.346 -1553.357741 -1563.924993 -1573.408536 -1438.660391
7661      gdb_7662                 CC1(O)C2OC1C2O       3.22902    2.252460    1.573210   2.9749   60.67 -0.2456  0.0479  0.2935   818.9776  0.129163 -420.802313 -420.795071 -420.794126 -420.833122  29.006 -1488.785183 -1498.460744 -1507.350664 -1380.849242
7662      gdb_7663                 CC1C2CC1C2(C)C       3.76497    1.678410    1.377690   0.1177   82.95 -0.2799  0.0942  0.3740  1014.9573  0.200120 -313.018955 -313.010416 -313.009472 -313.051384  33.491 -2033.729686 -2047.924567 -2060.373091 -1887.465496
7663      gdb_7664                 CC1C2CC1C2(C)O       3.87387    1.713860    1.409450   1.4198   75.53 -0.2530  0.0764  0.3293   961.2330  0.176541 -348.952724 -348.944617 -348.943673 -348.984370  32.264 -1855.835905 -1868.524137 -1879.786668 -1722.195313
7664      gdb_7665                 CC1C2OC1C2(C)C       3.91472    1.718970    1.404950   1.8095   75.61 -0.2350  0.0915  0.3265   972.1767  0.175366 -348.941647 -348.933378 -348.932434 -348.973493  32.369 -1848.884987 -1861.471563 -1872.734095 -1715.369898
7665      gdb_7666                 CC1C2OC1C2(C)O       4.06673    1.741570    1.430400   1.8896   68.00 -0.2522  0.0762  0.3285   921.5318  0.152331 -384.875977 -384.868254 -384.867310 -384.907361  30.507 -1671.343239 -1682.494701 -1692.571241 -1550.653178
7666      gdb_7667                 CN1C2CC1C2(C)O       3.12984    2.187290    1.537670   2.0692   72.98 -0.2029  0.0752  0.2782   882.2818  0.163862 -364.970689 -364.962498 -364.961554 -365.002761  31.843 -1718.504933 -1730.251273 -1740.920809 -1591.509034
7667      gdb_7668                 CC1(C)CC2CCC12       3.47504    1.732450    1.543590   0.0915   81.24 -0.2596  0.0811  0.3407   967.0788  0.200673 -313.052814 -313.044688 -313.043744 -313.084904  32.422 -2054.976513 -2069.430556 -2081.879079 -1908.499598
7668      gdb_7669                 CC1(C)CC2COC12       3.54176    1.829660    1.619350   1.6450   74.15 -0.2385  0.0781  0.3165   906.7707  0.176902 -348.978062 -348.970185 -348.969241 -349.009848  30.712 -1871.735728 -1884.568287 -1895.830818 -1738.182987
7669      gdb_7670                 CC1(C)CC2OCC12       3.54378    1.781900    1.614970   1.7852   74.04 -0.2381  0.0772  0.3153   910.8449  0.176938 -348.975480 -348.967645 -348.966701 -349.007432  30.654 -1870.115499 -1882.974414 -1894.236945 -1736.666926
7670      gdb_7671                 CC1(C)OC2CCC12       3.59466    1.817300    1.647280   1.5774   74.20 -0.2354  0.0830  0.3184   906.0077  0.176483 -348.984539 -348.976591 -348.975646 -349.016427  31.094 -1875.800104 -1888.588109 -1899.850013 -1742.311369
7671      gdb_7672                 CC1(C)OC2COC12       3.70174    1.902140    1.703090   1.1597   67.19 -0.2439  0.0655  0.3094   852.4777  0.152673 -384.906752 -384.899095 -384.898151 -384.938247  29.384 -1690.654828 -1701.847706 -1711.924246 -1570.034421
7672      gdb_7673                 CC1(O)CC2CCC12       3.55473    1.755940    1.569160   1.2285   74.07 -0.2479  0.0756  0.3235   920.6918  0.176723 -348.980490 -348.972514 -348.971569 -349.012800  31.442 -1873.259320 -1886.029755 -1897.291659 -1740.035394
7673      gdb_7674                 CC1(O)CC2COC12       3.62388    1.856220    1.645280   2.1619   66.97 -0.2429  0.0714  0.3143   860.8730  0.152936 -384.904789 -384.897065 -384.896121 -384.936525  29.768 -1689.423028 -1700.573863 -1710.650402 -1568.953850
7674      gdb_7675                 CC1(O)CC2OCC12       3.61990    1.813050    1.646630   1.5440   67.00 -0.2408  0.0695  0.3104   862.6742  0.153044 -384.903122 -384.895498 -384.894554 -384.934967  29.642 -1688.376970 -1699.590556 -1709.667096 -1567.976191
7675      gdb_7676                 CC1(O)CN2CCC12       3.57348    1.810860    1.647440   2.4227   70.38 -0.2067  0.0689  0.2756   882.4103  0.165247 -365.014367 -365.006577 -365.005632 -365.046260  30.405 -1745.913271 -1757.911243 -1768.580151 -1618.805048
7676      gdb_7677              CC1(C)C2CC(=O)C12       3.87925    1.549670    1.512240   3.3785   72.94 -0.2368 -0.0082  0.2286   937.1938  0.152569 -347.803535 -347.795653 -347.794709 -347.835259  30.429 -1762.561084 -1773.613400 -1783.689940 -1642.340400
7677      gdb_7678              CC1(C)C2CC(=O)N12       3.80968    1.697780    1.599650   3.9375   68.81 -0.2423 -0.0077  0.2346   885.1014  0.140834 -363.854252 -363.846452 -363.845508 -363.885895  29.675 -1645.782287 -1655.996879 -1665.480422 -1531.888148
7678      gdb_7679                CC1(C)C2N1CC2=O       4.05260    1.578390    1.537640   2.5695   69.55 -0.2400 -0.0236  0.2164   909.0489  0.140803 -363.840395 -363.832654 -363.831709 -363.872003  29.601 -1637.086895 -1647.338509 -1656.821425 -1523.170793
7679      gdb_7680              CC1(C)C2NC(=O)C12       4.03838    1.617450    1.522280   3.9149   68.97 -0.2417  0.0097  0.2513   903.8798  0.141698 -363.863513 -363.855838 -363.854893 -363.894965  29.558 -1651.593648 -1661.886678 -1671.369594 -1537.579655
7680      gdb_7681              CC1(C)C2OC(=N)C12       4.19938    1.600300    1.526480   2.8661   70.39 -0.2548  0.0193  0.2740   909.0235  0.141198 -363.840774 -363.833067 -363.832123 -363.872300  29.550 -1637.324721 -1647.597671 -1657.081214 -1523.357164
7681      gdb_7682              CC1(C)C2OC(=O)C12       4.24446    1.603740    1.525210   4.3900   65.01 -0.2734  0.0012  0.2746   889.8279  0.129189 -383.744665 -383.737131 -383.736187 -383.776096  28.521 -1589.286397 -1598.779353 -1607.669900 -1481.996790
7682      gdb_7683              CC1(O)C2CC(=O)C12       3.99024    1.562300    1.517150   2.5659   65.96 -0.2377 -0.0110  0.2268   891.6970  0.128798 -383.727994 -383.720416 -383.719472 -383.759420  29.320 -1578.825194 -1588.290540 -1597.181087 -1471.532450
7683      gdb_7684              CC1(O)C2NC(=O)C12       4.10657    1.640170    1.540950   4.3687   61.74 -0.2398  0.0077  0.2475   856.1513  0.117778 -399.786707 -399.779249 -399.778305 -399.817986  28.542 -1467.063959 -1475.715425 -1484.012977 -1366.056345
7684      gdb_7685              CC1(O)C2OC(=N)C12       4.27364    1.619710    1.547040   3.1264   63.02 -0.2501  0.0163  0.2663   861.3438  0.117315 -399.763159 -399.755707 -399.754763 -399.794457  28.485 -1452.287377 -1460.942608 -1469.240160 -1351.291686
7685      gdb_7686              CC1(O)C2OC(=O)C12       4.36130    1.619970    1.536830   3.8680   58.10 -0.2702 -0.0014  0.2688   843.1418  0.105377 -419.668053 -419.660811 -419.659866 -419.699205  27.422 -1404.878444 -1412.776900 -1420.480828 -1310.528701
7686      gdb_7687               CC1(C)C2C(O)CN12       3.51439    1.727440    1.545610   1.6531   71.66 -0.2281  0.0587  0.2869   922.7315  0.164694 -365.016692 -365.008453 -365.007508 -365.048549  31.904 -1747.372229 -1759.088450 -1769.757358 -1620.241416
7687      gdb_7688               CC1(C)C2CC(O)C12       3.39643    1.705980    1.511060   1.4099   75.22 -0.2469  0.0728  0.3197   950.7577  0.176378 -348.977427 -348.969075 -348.968131 -349.009348  32.700 -1871.337260 -1883.871752 -1895.134283 -1737.869233
7688      gdb_7689               CC1(O)C2CC(O)C12       3.44525    1.735600    1.529670   2.2395   67.88 -0.2391  0.0682  0.3073   901.9333  0.152481 -384.901604 -384.893484 -384.892539 -384.933326  31.677 -1687.424412 -1698.326753 -1708.402665 -1566.946449
7689      gdb_7690                 CC1CC2C1C2(C)C       3.88688    1.433670    1.357930   0.0979   82.63 -0.2454  0.0941  0.3396  1067.4472  0.199765 -313.052906 -313.044279 -313.043335 -313.085100  33.913 -2055.034244 -2069.173904 -2081.622428 -1908.622589
7690      gdb_7691                 CC1CC2C1C2(C)O       3.98451    1.441360    1.371620   1.2704   75.22 -0.2400  0.0767  0.3167  1020.0438  0.175889 -348.976933 -348.968547 -348.967602 -349.008916  32.890 -1871.027270 -1883.540427 -1894.802331 -1737.598149
7691      gdb_7692                 CC1OC2C1C2(C)C       4.18553    1.486700    1.378980   1.5599   75.46 -0.2278  0.0877  0.3155  1015.7779  0.175372 -348.974477 -348.965990 -348.965046 -349.006632  32.601 -1869.486108 -1881.935887 -1893.198418 -1736.164918
7692      gdb_7693                 CC1OC2C1C2(C)O       4.29496    1.494960    1.392150   0.4414   68.03 -0.2230  0.0715  0.2945   968.8272  0.151605 -384.897316 -384.889109 -384.888165 -384.929222  31.498 -1684.733653 -1695.581401 -1705.657941 -1564.371152
7693      gdb_7694                 CC1(C)CC2CC1C2       3.24611    1.984030    1.779590   0.0669   80.88 -0.2879  0.0855  0.3734   893.9940  0.202456 -313.068843 -313.061370 -313.060426 -313.099710  31.248 -2065.034855 -2079.898661 -2092.347184 -1917.790496
7694      gdb_7695                 CC1(C)CC2CC1O2       3.32364    2.046230    1.819270   1.6265   73.42 -0.2411  0.0865  0.3276   851.2086  0.177955 -348.992032 -348.984661 -348.983717 -349.022887  30.091 -1880.502028 -1893.652107 -1904.914639 -1746.365077
7695      gdb_7696                 CC1(C)OC2CC1C2       3.37625    2.096640    1.846140   1.4532   73.97 -0.2337  0.0903  0.3240   843.0306  0.177845 -348.992128 -348.984715 -348.983771 -349.023135  30.187 -1880.562269 -1893.685993 -1904.948524 -1746.520699
7696      gdb_7697                 CC1(O)CC2CC1C2       3.34429    2.025210    1.828480   1.2692   73.91 -0.2545  0.0764  0.3309   846.0672  0.178632 -348.999487 -348.992229 -348.991285 -349.030175  30.180 -1885.180108 -1898.401095 -1909.663627 -1750.938363
7697      gdb_7698                 CC1(O)CC2CC1O2       3.42212    2.086280    1.866310   1.6929   66.47 -0.2421  0.0742  0.3163   804.4157  0.154200 -384.921038 -384.913878 -384.912934 -384.951741  29.007 -1699.619422 -1711.124172 -1721.200711 -1578.502027
7698      gdb_7699       [NH2+]=C1[CH-]C(=O)C=CN1       3.88552    1.860290    1.260960   6.9905   68.16 -0.2073 -0.0043  0.2030   896.7107  0.110101 -378.780318 -378.773503 -378.772559 -378.811015  26.525 -1451.126485 -1459.292887 -1466.997443 -1356.387059
7699      gdb_7700                N=C1CC=CC(=O)N1       3.57057    1.989960    1.287690   1.8934   66.95 -0.2550 -0.0519  0.2031   882.8166  0.109533 -378.783134 -378.776362 -378.775417 -378.815076  25.176 -1452.893551 -1461.086936 -1468.790864 -1358.935373
7700      gdb_7701                N=C1CC=CC(=O)O1       3.55495    2.090040    1.345930   3.5535   62.60 -0.2778 -0.0635  0.2143   845.9077  0.096564 -398.653984 -398.647391 -398.646447 -398.685298  24.241 -1384.121702 -1391.538858 -1398.650418 -1296.507013
7701      gdb_7702                N=C1NC(=O)CC=C1       3.57743    1.990850    1.288980   1.4401   68.08 -0.2582 -0.0439  0.2143   882.1445  0.109711 -378.785747 -378.779105 -378.778161 -378.816871  25.100 -1454.533232 -1462.808193 -1470.512748 -1360.061752
7702      gdb_7703                N=C1OC(=O)CC=C1       3.56002    2.085450    1.325580   3.2740   63.85 -0.2734 -0.0529  0.2205   852.1843  0.096552 -398.656156 -398.649539 -398.648595 -398.687642  24.255 -1385.484651 -1392.886747 -1399.998307 -1297.977894
7703      gdb_7704                C1C=CC(=O)CC1=O       3.41140    1.930220    1.312860   3.7320   65.56 -0.2501 -0.0640  0.1861   880.9817  0.107315 -382.594998 -382.588168 -382.587224 -382.626399  25.411 -1495.711627 -1503.869244 -1511.573800 -1401.774157
7704      gdb_7705                 N=C1CC(=N)OCO1       3.68214    1.954690    1.379700   3.4489   60.55 -0.2764 -0.0007  0.2757   853.8581  0.109112 -415.880618 -415.873966 -415.873021 -415.911750  24.896 -1377.389785 -1385.657844 -1393.361772 -1282.667302
7705      gdb_7706                 N=C1CC(=O)CCO1       3.40462    1.899340    1.319050   3.5573   62.92 -0.2547 -0.0300  0.2247   893.9800  0.119625 -399.836144 -399.829116 -399.828172 -399.867864  26.217 -1498.086121 -1507.007417 -1515.304968 -1397.355239
7706      gdb_7707                 N=C1CC(=O)OCO1       3.72247    1.950390    1.378120   3.5746   55.64 -0.2820 -0.0146  0.2674   836.6061  0.096797 -435.781120 -435.774593 -435.773649 -435.812172  24.034 -1327.224833 -1334.682778 -1341.794337 -1239.189713
7707      gdb_7708                 N=C1CCCC(=O)N1       3.30102    1.927680    1.270130   1.5395   68.06 -0.2569 -0.0121  0.2448   925.5078  0.133548 -379.988784 -379.981812 -379.980868 -380.020182  26.618 -1581.598156 -1591.443145 -1600.333693 -1473.927652
7708      gdb_7709                 N=C1CCCC(=O)O1       3.28699    2.015130    1.308200   3.3159   63.46 -0.2731 -0.0169  0.2562   894.6303  0.120334 -399.859093 -399.852133 -399.851189 -399.890811  25.838 -1512.486825 -1521.450791 -1529.748343 -1411.754688
7709      gdb_7710                 N=C1CCNC(=O)N1       3.50680    1.946080    1.295890   2.2572   64.38 -0.2545  0.0026  0.2571   894.4110  0.122639 -396.049056 -396.042158 -396.041214 -396.080285  26.168 -1470.815208 -1479.817452 -1488.115003 -1369.416028
7710      gdb_7711                 N=C1CCNC(=O)O1       3.48671    2.036450    1.342820   4.1353   60.17 -0.2710 -0.0033  0.2677   861.9090  0.109555 -415.920380 -415.913512 -415.912568 -415.951879  25.252 -1402.340798 -1410.473315 -1418.177870 -1307.848610
7711      gdb_7712                 N=C1CCOC(=O)N1       3.63337    1.957030    1.321370   2.1960   60.71 -0.2677 -0.0097  0.2580   868.9787  0.109961 -415.921572 -415.914915 -415.913971 -415.952657  24.888 -1403.088789 -1411.353710 -1419.058265 -1308.336812
7712      gdb_7713                 N=C1CCOC(=O)O1       3.61716    2.046900    1.367710   3.5764   56.53 -0.2894 -0.0155  0.2739   837.3970  0.096783 -435.790970 -435.784368 -435.783424 -435.822248  23.983 -1333.405797 -1340.816678 -1347.928238 -1245.512494
7713      gdb_7714                 N=C1CNCC(=O)N1       3.37846    1.955630    1.288400   0.6148   64.38 -0.2378 -0.0169  0.2209   898.0369  0.122228 -396.023192 -396.016292 -396.015348 -396.054556  26.062 -1454.585315 -1463.586304 -1471.883855 -1353.270849
7714      gdb_7715                 N=C1CNCC(=O)O1       3.36674    2.043110    1.329580   2.1151   59.84 -0.2498 -0.0224  0.2274   866.7473  0.109094 -415.893423 -415.886555 -415.885611 -415.925086  25.224 -1385.425038 -1393.557554 -1401.262110 -1291.035762
7715      gdb_7716                 N=C1COCC(=N)N1       3.47311    1.971660    1.301940   1.7732   66.55 -0.2481 -0.0091  0.2391   894.4699  0.121497 -395.995503 -395.988600 -395.987656 -396.026811  26.154 -1437.210218 -1446.209325 -1454.506876 -1335.860612
7716      gdb_7717                 N=C1COCC(=O)N1       3.46873    1.983490    1.305970   0.8718   61.21 -0.2619 -0.0223  0.2397   874.9417  0.109267 -415.898851 -415.892088 -415.891144 -415.930076  25.192 -1388.831157 -1397.029562 -1404.734117 -1294.167031
7717      gdb_7718                 N=C1COCC(=O)O1       3.44929    2.074590    1.345640   1.9870   56.65 -0.2784 -0.0285  0.2499   844.6142  0.096156 -435.768775 -435.762058 -435.761114 -435.800243  24.326 -1319.478235 -1326.816952 -1333.928512 -1231.704158
7718      gdb_7719                 N=C1NC(=N)OCO1       3.95130    2.013060    1.378130   3.0909   58.75 -0.2483  0.0092  0.2575   830.1895  0.098422 -431.950994 -431.944538 -431.943594 -431.981863  24.169 -1272.947187 -1280.449057 -1287.560617 -1184.437043
7719      gdb_7720                 N=C1NC(=O)CCO1       3.61199    1.966920    1.320270   3.2442   61.26 -0.2560 -0.0112  0.2447   869.1367  0.109758 -415.919599 -415.912904 -415.911960 -415.950743  25.036 -1401.850713 -1410.091789 -1417.796345 -1307.135760
7720      gdb_7721                 N=C1NC(=O)OCO1       3.97849    2.016090    1.380410   3.1276   53.33 -0.2721 -0.0049  0.2672   811.5194  0.086401 -451.855858 -451.849586 -451.848642 -451.886598  23.030 -1225.519429 -1232.248208 -1238.766772 -1143.665900
7721      gdb_7722                 N=C1NCCC(=O)N1       3.50257    1.947140    1.293080   2.1111   64.77 -0.2353 -0.0049  0.2304   895.4193  0.122405 -396.042688 -396.035789 -396.034845 -396.073902  26.285 -1466.819230 -1475.820847 -1484.118398 -1365.410638
7722      gdb_7723               C1CC(=O)CC(=O)C1       3.12159    1.897820    1.303930   3.6605   65.74 -0.2464 -0.0357  0.2106   920.0704  0.131052 -383.798038 -383.790840 -383.789896 -383.829851  26.987 -1622.778435 -1632.482234 -1641.372781 -1515.728537
7723      gdb_7724               C1CC(=O)NC(=O)C1       3.30536    1.935850    1.271960   3.1050   62.72 -0.2599 -0.0250  0.2349   906.9158  0.121259 -399.891613 -399.884771 -399.883827 -399.922941  25.704 -1532.893418 -1541.931430 -1550.228982 -1431.916552
7724      gdb_7725                 C1CNC(=O)CC1=O       3.33714    1.873570    1.282920   4.3803   61.95 -0.2455 -0.0263  0.2193   906.1231  0.119924 -399.864611 -399.857397 -399.856452 -399.896697  26.647 -1515.949420 -1524.753999 -1533.050923 -1415.448206
7725      gdb_7726                 C1CNC(=O)NC1=O       3.50669    1.956790    1.297400   3.8198   59.20 -0.2602 -0.0115  0.2487   875.8482  0.110387 -415.951959 -415.945209 -415.944265 -415.983106  25.189 -1422.156905 -1430.363467 -1438.068023 -1327.443834
7726      gdb_7727                 C1COC(=O)CC1=O       3.42535    1.901690    1.320320   3.7241   58.05 -0.2621 -0.0377  0.2243   875.7293  0.107367 -419.737189 -419.730302 -419.729357 -419.768808  25.329 -1448.261907 -1456.383128 -1464.087056 -1354.205210
7727      gdb_7728                 C1COC(=O)NC1=O       3.62999    1.969880    1.324290   3.0627   55.59 -0.2757 -0.0245  0.2512   849.9871  0.097672 -435.823855 -435.817333 -435.816389 -435.854875  23.948 -1354.041430 -1361.502512 -1368.614072 -1265.986230
7728      gdb_7729                 C1C(=O)CNCC1=O       3.13721    1.930900    1.305350   3.0254   61.24 -0.2302 -0.0404  0.1898   899.1002  0.119058 -399.831201 -399.823942 -399.822998 -399.863452  26.848 -1494.984344 -1503.760685 -1512.058237 -1394.586669
7729      gdb_7730               C1C(=O)NC(=O)CN1       3.41992    1.973800    1.295340   3.3135   59.51 -0.2495 -0.0271  0.2224   877.0700  0.109737 -415.924117 -415.917389 -415.916445 -415.955291  25.077 -1404.685799 -1412.906167 -1420.610723 -1309.989671
7730      gdb_7731               C1C(=O)NC(=O)CO1       3.46307    1.995090    1.308440   1.7614   55.90 -0.2692 -0.0359  0.2333   856.2898  0.096947 -435.800529 -435.793889 -435.792945 -435.831692  24.287 -1339.404155 -1346.791191 -1353.902751 -1251.438689
7731      gdb_7732                 CC1=CC(=O)CCC1       3.24665    1.762470    1.195330   4.0592   76.57 -0.2305 -0.0411  0.1894  1014.6150  0.154718 -347.858383 -347.850723 -347.849779 -347.890267  29.096 -1796.978698 -1808.170321 -1818.246861 -1676.858415
7732      gdb_7733                 CC1=CC(=O)CCN1       3.46016    1.780820    1.221840   5.4693   74.04 -0.2126 -0.0229  0.1897   979.3372  0.143662 -363.912539 -363.904907 -363.903963 -363.944357  28.790 -1682.357904 -1692.677917 -1702.161461 -1568.573580
7733      gdb_7734                 CC1=CC(=O)CNC1       3.32624    1.787170    1.213210   3.7333   72.74 -0.2129 -0.0459  0.1669   985.6881  0.143429 -363.892765 -363.885151 -363.884207 -363.924678  28.529 -1669.949541 -1680.280849 -1689.764393 -1556.224830
7734      gdb_7735                 CC1=CC(=O)COC1       3.40953    1.812260    1.227950   3.8738   69.67 -0.2316 -0.0512  0.1804   962.4027  0.130447 -383.769710 -383.762211 -383.761267 -383.801536  27.662 -1605.002360 -1614.517279 -1623.407826 -1497.960619
7735      gdb_7736                 CC1=CC(=O)NCC1       3.43918    1.778040    1.215310   4.4520   72.51 -0.2350 -0.0255  0.2094   984.6315  0.144043 -363.922407 -363.914882 -363.913938 -363.954067  28.438 -1688.550163 -1698.937319 -1708.420863 -1574.666692
7736      gdb_7737                 CC1=CC(=O)OCC1       3.55393    1.789610    1.238290   5.3213   68.76 -0.2579 -0.0395  0.2184   958.3815  0.131312 -383.796884 -383.789545 -383.788600 -383.828479  27.306 -1622.054289 -1631.669610 -1640.559530 -1514.867594
7737      gdb_7738                 NC1=CC(=N)OCC1       3.63687    1.813000    1.250190   5.0522   72.88 -0.2059 -0.0036  0.2023   940.4540  0.133040 -379.951338 -379.944122 -379.943178 -379.982558  28.034 -1558.100454 -1567.792331 -1576.682878 -1450.318254
7738      gdb_7739               C1CC(=CC(=O)C1)N       3.31381    1.795990    1.211400   5.6393   74.62 -0.2140 -0.0171  0.1969   975.5651  0.144288 -363.916693 -363.909271 -363.908327 -363.948151  28.921 -1684.964576 -1695.416366 -1704.899910 -1570.954349
7739      gdb_7740               C1C(=CC(=O)CN1)N       3.42187    1.830570    1.231550   5.7020   71.25 -0.2129 -0.0193  0.1936   945.8534  0.132836 -379.949345 -379.942044 -379.941099 -379.980678  28.229 -1556.849829 -1566.488367 -1575.378287 -1449.138537
7740      gdb_7741               C1C(=CC(=O)CO1)N       3.47907    1.849970    1.245910   5.5395   67.64 -0.2185 -0.0265  0.1920   923.2813  0.120032 -399.827422 -399.820190 -399.819246 -399.858753  27.487 -1492.612988 -1501.406271 -1509.703823 -1391.638004
7741      gdb_7742                 C1CNC(=O)C=C1N       3.53116    1.808040    1.233470   5.5506   70.19 -0.2142 -0.0043  0.2099   944.9022  0.133532 -379.977989 -379.970717 -379.969772 -380.009213  28.246 -1574.824197 -1584.480933 -1593.370853 -1467.044506
7742      gdb_7743                 C1COC(=O)C=C1N       3.64608    1.821370    1.256230   6.8232   66.52 -0.2250 -0.0155  0.2095   919.0063  0.120748 -399.853997 -399.846868 -399.845923 -399.885189  27.222 -1509.289039 -1518.146956 -1526.443880 -1408.226832
7743      gdb_7744                 CC1=CCCC(=O)C1       3.28193    1.741160    1.214410   2.8165   74.48 -0.2338 -0.0101  0.2236  1009.3502  0.154107 -347.850844 -347.843041 -347.842096 -347.883068  29.385 -1792.247908 -1803.349797 -1813.425709 -1672.340978
7744      gdb_7745                 CC1=CCCC(=O)N1       3.26070    1.875230    1.240230   3.2598   71.90 -0.2126  0.0019  0.2146   971.5780  0.143622 -363.927209 -363.919621 -363.918677 -363.958966  28.778 -1691.563461 -1701.911085 -1711.394628 -1577.740859
7745      gdb_7746                 CC1=CCNC(=O)C1       3.44607    1.751780    1.186650   3.6804   71.56 -0.2373  0.0186  0.2559   998.1823  0.143459 -363.920051 -363.912283 -363.911339 -363.952478  28.675 -1687.071752 -1697.306423 -1706.789967 -1573.669580
7746      gdb_7747                 CC1=CCNC(=O)N1       3.41796    1.905850    1.246680   3.4189   68.00 -0.2074  0.0189  0.2262   946.9006  0.132394 -379.986673 -379.978914 -379.977969 -380.019012  28.474 -1580.273485 -1589.624624 -1598.514544 -1473.193467
7747      gdb_7748                 CC1=CCOC(=N)C1       3.43661    1.800460    1.243330   3.2399   72.31 -0.2467  0.0104  0.2571   976.3835  0.142806 -363.888444 -363.880684 -363.879739 -363.921010  28.557 -1667.238075 -1677.477767 -1686.960683 -1553.923127
7748      gdb_7749                 CC1=CCOC(=O)C1       3.55707    1.755320    1.201240   4.3995   67.77 -0.2547  0.0095  0.2642   975.9976  0.130413 -383.790903 -383.783157 -383.782213 -383.824219  27.708 -1618.301158 -1627.661082 -1636.551630 -1512.194406
7749      gdb_7750                 CC1=CCOC(=O)N1       3.54239    1.920320    1.283320   4.6679   64.24 -0.2241  0.0042  0.2283   916.0417  0.119912 -399.858699 -399.851333 -399.850389 -399.890443  27.051 -1512.239587 -1520.948784 -1529.246336 -1411.523765
7750      gdb_7751                 CC1=NCCC(=O)O1       3.42373    1.977760    1.317120   2.0808   63.22 -0.2702 -0.0205  0.2497   903.8771  0.119217 -399.860619 -399.853339 -399.852395 -399.892283  26.633 -1513.444404 -1522.207567 -1530.505119 -1412.678381
7751      gdb_7752                 C1CN=C(NC1=O)N       3.51137    1.926590    1.293260   2.5412   64.11 -0.2364 -0.0028  0.2336   899.7165  0.121847 -396.044224 -396.037188 -396.036244 -396.075380  26.991 -1467.783084 -1476.698732 -1484.996283 -1366.338097
7752      gdb_7753                 CC1CC(=O)CC=C1       3.33063    1.754610    1.233900   2.7490   73.81 -0.2362 -0.0112  0.2250   995.1120  0.154256 -347.845634 -347.837952 -347.837008 -347.877747  29.196 -1788.978586 -1800.156404 -1810.232943 -1669.002003
7753      gdb_7754                 CC1CC(=O)NC=C1       3.60964    1.747790    1.226100   3.0307   71.19 -0.2170 -0.0037  0.2133   973.6400  0.143805 -363.920518 -363.913058 -363.912114 -363.952167  28.565 -1687.364798 -1697.792743 -1707.276286 -1573.474425
7754      gdb_7755                 CC1CC(=O)OC=N1       3.86770    1.795030    1.283500   2.2978   62.47 -0.2785 -0.0282  0.2503   914.3423  0.119509 -399.852229 -399.845134 -399.844190 -399.883694  26.302 -1508.179603 -1517.058856 -1525.356407 -1407.288706
7755      gdb_7756                 CC1NC(=O)CC=C1       3.26967    1.883290    1.284950   3.7181   71.16 -0.2381  0.0118  0.2499   952.6464  0.143693 -363.916679 -363.909115 -363.908171 -363.948916  28.455 -1684.955791 -1695.318475 -1704.802018 -1571.434393
7756      gdb_7757                 CC1NC(=O)NC=C1       3.42716    1.933640    1.356050   3.2921   67.47 -0.2115  0.0134  0.2249   905.1202  0.132604 -379.982595 -379.975029 -379.974084 -380.014951  28.284 -1577.714503 -1587.186752 -1596.076672 -1470.645153
7757      gdb_7758                 CC1OC(=N)CC=C1       3.29943    1.938290    1.309330   3.1137   72.21 -0.2519  0.0110  0.2629   943.5944  0.142771 -363.886708 -363.878997 -363.878053 -363.919824  28.452 -1666.148719 -1676.419159 -1685.902702 -1553.178901
7758      gdb_7759                 CC1OC(=O)CC=C1       3.23850    1.980070    1.332040   4.2083   67.19 -0.2599  0.0035  0.2634   917.6335  0.130601 -383.789235 -383.781686 -383.780742 -383.822283  27.532 -1617.254473 -1626.738016 -1635.628564 -1510.979549
7759      gdb_7760                 CC1OC(=O)NC=C1       3.35169    2.077630    1.470150   4.3560   63.39 -0.2264  0.0007  0.2271   851.4225  0.120025 -399.855819 -399.848596 -399.847652 -399.887555  26.923 -1510.432361 -1519.231292 -1527.528843 -1409.711519
7760      gdb_7761                 OC1CC(=O)CC=C1       3.39072    1.777210    1.245510   3.1048   66.48 -0.2434 -0.0167  0.2267   943.6763  0.130551 -383.767858 -383.760353 -383.759409 -383.799874  28.100 -1603.840213 -1613.351367 -1622.241914 -1496.917699
7761      gdb_7762                 OC1CC(=O)NC=C1       3.68729    1.750410    1.231380   3.2663   63.94 -0.2254 -0.0154  0.2099   925.3507  0.120291 -399.843469 -399.836284 -399.835339 -399.874936  27.338 -1502.682625 -1511.505401 -1519.802325 -1401.792983
7762      gdb_7763                 CC1CC(=O)C=CN1       3.16069    1.963320    1.469640   5.2750   71.87 -0.2133 -0.0248  0.1884   889.8062  0.144012 -363.906211 -363.898821 -363.897876 -363.937638  28.522 -1678.387027 -1688.858897 -1698.341813 -1564.357347
7763      gdb_7764                 CC1CC=CC(=O)C1       3.36561    1.742460    1.202120   3.6742   74.76 -0.2349 -0.0463  0.1885  1004.1947  0.154782 -347.852155 -347.844614 -347.843670 -347.883840  28.962 -1793.070572 -1804.336869 -1814.413408 -1672.825415
7764      gdb_7765                 CC1CC=CC(=O)N1       3.38178    1.860500    1.246720   4.2634   71.19 -0.2383 -0.0306  0.2077   961.9350  0.144043 -363.918636 -363.911257 -363.910313 -363.950101  28.314 -1686.183826 -1696.662599 -1706.146143 -1572.177991
7765      gdb_7766                 CC1CC=CC(=O)O1       3.37114    1.952160    1.288260   4.8208   67.44 -0.2609 -0.0442  0.2167   927.7412  0.131224 -383.794596 -383.787364 -383.786420 -383.826022  27.271 -1620.618549 -1630.301012 -1639.191560 -1513.325805
7766      gdb_7767                 CN1CC=CC(=O)C1       3.51469    1.830080    1.251630   3.7300   72.25 -0.2212 -0.0497  0.1716   958.0816  0.142859 -363.880907 -363.873488 -363.872544 -363.912479  27.981 -1662.508539 -1672.962212 -1682.445755 -1548.569848
7767      gdb_7768                 OC1CC=CC(=O)C1       3.42844    1.769880    1.215210   4.2743   67.75 -0.2411 -0.0512  0.1899   950.7387  0.131201 -383.775816 -383.768523 -383.767579 -383.807308  27.788 -1608.833930 -1618.478115 -1627.368663 -1501.582601
7768      gdb_7769                  CC1CC(C)N=CO1       3.64928    1.666290    1.223320   2.2128   72.81 -0.2443  0.0274  0.2717  1024.0022  0.166367 -365.092907 -365.084946 -365.084002 -365.124992  30.218 -1795.197827 -1807.088496 -1817.758031 -1668.210086
7769      gdb_7770                  CC1CC(O)CC=C1       3.25261    1.642990    1.169670   1.2592   76.72 -0.2404  0.0252  0.2656  1059.8362  0.178008 -349.026042 -349.017930 -349.016986 -349.058115  31.605 -1901.843610 -1914.528704 -1925.791236 -1768.470964
7770      gdb_7771                  CC1CC=CC(C)C1       3.19890    1.617640    1.155740   0.2287   83.97 -0.2349  0.0303  0.2652  1115.5621  0.201500 -313.101561 -313.093200 -313.092256 -313.133821  32.799 -2085.565695 -2099.872272 -2112.320796 -1939.195455
7771      gdb_7772                  CC1CC=CC(C)O1       3.15422    1.823600    1.250990   0.9667   77.38 -0.2412  0.0239  0.2651  1027.8721  0.177153 -349.025453 -349.017297 -349.016353 -349.057580  31.467 -1901.474007 -1914.131491 -1925.394022 -1768.135247
7772      gdb_7773                  CC1CC=CC(O)C1       3.26123    1.625090    1.162390   1.7302   76.39 -0.2417  0.0165  0.2582  1064.4867  0.178135 -349.025980 -349.017908 -349.016964 -349.057997  31.543 -1901.804704 -1914.514899 -1925.777430 -1768.396918
7773      gdb_7774                  OC1CC=CC(O)C1       3.31598    1.650050    1.176330   2.3893   69.23 -0.2477  0.0115  0.2591  1009.2757  0.154644 -384.949873 -384.942061 -384.941117 -384.981687  30.333 -1717.713644 -1728.809258 -1738.885797 -1597.293412
7774      gdb_7775                  CC1=CCCC(O)C1       3.14822    1.651510    1.141210   1.3773   77.42 -0.2303  0.0316  0.2619  1077.0706  0.177866 -349.031259 -349.023038 -349.022094 -349.063427  31.781 -1905.117324 -1917.734020 -1928.996551 -1771.804292
7775      gdb_7776                  CC1CC(C)=CCO1       3.36944    1.661730    1.171990   1.2436   77.97 -0.2324  0.0297  0.2620  1071.4471  0.177027 -349.026684 -349.018391 -349.017447 -349.058979  31.588 -1902.246470 -1914.817986 -1926.080517 -1769.013132
7776      gdb_7777                  CC1CCC=C(C)C1       3.07001    1.639040    1.131700   0.1754   84.68 -0.2251  0.0365  0.2616  1130.8333  0.201302 -313.106659 -313.098169 -313.097225 -313.139066  33.003 -2088.764735 -2102.990364 -2115.438888 -1942.486740
7777      gdb_7778                  CC1CCN=C(C)O1       3.14310    1.874940    1.244310   1.9314   73.38 -0.2375  0.0347  0.2722  1012.4120  0.165971 -365.099992 -365.091818 -365.090874 -365.132357  30.585 -1799.643729 -1811.400737 -1822.070273 -1672.831690
7778      gdb_7779                  CC1CC(=N)OCO1       3.68625    1.753520    1.255080   2.2109   66.16 -0.2622  0.0163  0.2785   960.6181  0.143364 -401.019411 -401.011933 -401.010989 -401.051212  28.057 -1612.745193 -1623.161215 -1632.644759 -1498.694177
7779      gdb_7780                  CC1CC(=O)CCO1       3.35207    1.742920    1.239700   1.8873   68.66 -0.2405 -0.0158  0.2248   986.5797  0.154207 -384.975330 -384.967633 -384.966689 -385.007329  29.139 -1733.688140 -1744.855918 -1754.932457 -1613.383997
7780      gdb_7781                  CC1CC(=O)OCO1       3.69695    1.748310    1.246770   3.7739   61.14 -0.2662  0.0064  0.2727   946.3652  0.130974 -420.920282 -420.912865 -420.911921 -420.952207  27.259 -1562.811792 -1572.377539 -1581.268087 -1455.576151
7781      gdb_7782                  CC1CCCC(=N)O1       3.05210    1.895080    1.248550   3.2561   73.40 -0.2524  0.0250  0.2774   999.1601  0.167021 -365.097141 -365.089340 -365.088396 -365.129259  29.812 -1797.854701 -1809.845770 -1820.515306 -1670.887667
7782      gdb_7783                  CC1CCCC(=O)C1       3.07678    1.708700    1.194220   3.0055   75.11 -0.2329 -0.0086  0.2243  1046.8082  0.178241 -349.054934 -349.046980 -349.046036 -349.087123  30.640 -1919.973600 -1932.757840 -1944.020372 -1786.673745
7783      gdb_7784                  CC1CCCC(=O)N1       3.06175    1.814410    1.215760   3.9383   72.40 -0.2337  0.0336  0.2673  1014.2542  0.167699 -365.124863 -365.117052 -365.116108 -365.157009  29.904 -1815.250505 -1827.235299 -1837.904835 -1688.301042
7784      gdb_7785                  CC1CCCC(=O)O1       3.04979    1.897450    1.245170   4.4328   68.44 -0.2553  0.0158  0.2711   983.7517  0.154701 -384.998445 -384.990725 -384.989781 -385.030669  28.989 -1748.193011 -1759.346356 -1769.422895 -1628.030057
7785      gdb_7786                  CC1CCNC(=O)C1       3.26272    1.704540    1.180360   3.8779   72.02 -0.2338  0.0349  0.2687  1030.8494  0.167772 -365.122622 -365.114775 -365.113831 -365.154758  29.881 -1813.844257 -1825.806461 -1836.475997 -1686.888519
7786      gdb_7787                  CC1CCNC(=O)N1       3.25452    1.831220    1.233080   4.2369   68.87 -0.2344  0.0597  0.2941   984.0066  0.156577 -381.184301 -381.176480 -381.175536 -381.216444  29.573 -1703.944214 -1715.033553 -1725.110092 -1583.370242
7787      gdb_7788                  CC1CCNC(=O)O1       3.22904    1.924570    1.270380   5.1723   65.21 -0.2489  0.0582  0.3071   951.0784  0.143936 -401.060381 -401.052734 -401.051790 -401.092533  28.342 -1638.454237 -1648.764210 -1658.247753 -1524.623477
7788      gdb_7789                  CC1CCOC(=N)C1       3.36329    1.713250    1.205240   3.2208   73.25 -0.2536  0.0247  0.2783  1021.4106  0.167201 -365.093081 -365.085306 -365.084362 -365.125107  29.698 -1795.307014 -1807.314399 -1817.983934 -1668.282250
7789      gdb_7790                  CC1CCOC(=N)O1       3.33255    1.919670    1.282010   4.7766   66.86 -0.2415  0.0473  0.2888   948.7163  0.143081 -401.022798 -401.015173 -401.014228 -401.055115  28.223 -1614.870566 -1625.194344 -1634.677260 -1501.143345
7790      gdb_7791                  CC1CCOC(=O)C1       3.37406    1.705750    1.195410   4.5319   68.12 -0.2567  0.0152  0.2719  1007.9655  0.154818 -384.994326 -384.986599 -384.985655 -385.026499  28.913 -1745.608301 -1756.757254 -1766.833793 -1625.413345
7791      gdb_7792                  CC1CCOC(=O)N1       3.31393    1.858510    1.270820   5.3620   65.24 -0.2496  0.0546  0.3042   953.1751  0.144065 -401.058379 -401.050820 -401.049876 -401.090447  28.235 -1637.197964 -1647.563158 -1657.046701 -1523.314493
7792      gdb_7793                  CC1CCOC(=O)O1       3.32199    1.932890    1.293280   5.7842   61.73 -0.2765  0.0429  0.3194   927.0245  0.131133 -420.931599 -420.924163 -420.923219 -420.963760  27.122 -1569.913311 -1579.467136 -1588.357683 -1462.825763
7793      gdb_7794                  CC1CNCC(=N)O1       3.12418    1.917140    1.264680   3.0737   69.89 -0.2285  0.0215  0.2500   971.6664  0.155798 -381.132321 -381.124607 -381.123663 -381.164413  29.182 -1671.326296 -1682.482778 -1692.559318 -1550.720321
7794      gdb_7795                  CC1CNCC(=O)C1       3.17107    1.723280    1.209260   2.5796   71.73 -0.2119 -0.0138  0.1981  1018.8969  0.167020 -365.089690 -365.081807 -365.080863 -365.121865  30.052 -1793.179131 -1805.118745 -1815.788280 -1666.247866
7795      gdb_7796                  CC1CNCC(=O)N1       3.12342    1.844390    1.237160   3.8604   68.69 -0.2150  0.0316  0.2466   983.9070  0.156443 -381.160362 -381.152630 -381.151686 -381.192434  29.346 -1688.922276 -1700.067463 -1710.144003 -1568.303751
7796      gdb_7797                  CC1CNCC(=O)O1       3.10834    1.928690    1.266820   3.9519   64.75 -0.2273  0.0134  0.2407   953.9498  0.143464 -401.033716 -401.026082 -401.025138 -401.065850  28.392 -1621.721709 -1632.039840 -1641.523383 -1507.879654
7797      gdb_7798                  CC1COCC(=N)O1       3.20037    1.942110    1.279400   3.0878   66.50 -0.2540  0.0189  0.2730   948.5650  0.142963 -401.010441 -401.002852 -401.001908 -401.042451  28.311 -1607.116437 -1617.462806 -1626.946349 -1493.196571
7798      gdb_7799                  CC1COCC(=O)C1       3.25768    1.735630    1.208350   2.9288   68.16 -0.2320 -0.0202  0.2117  1001.5945  0.154035 -384.967192 -384.959403 -384.958458 -384.999341  29.233 -1728.581472 -1739.691519 -1749.767431 -1608.371455
7799      gdb_7800                  CC1COCC(=O)N1       3.20592    1.869420    1.255550   3.7843   65.41 -0.2361  0.0278  0.2639   958.7999  0.143600 -401.038644 -401.031047 -401.030103 -401.070582  28.464 -1624.814074 -1635.155422 -1644.638966 -1510.849027
7800      gdb_7801                  CC1COCC(=O)O1       3.18680    1.955700    1.285870   3.7071   61.52 -0.2533  0.0085  0.2618   929.0810  0.130666 -420.912052 -420.904566 -420.903622 -420.944036  27.464 -1557.647393 -1567.169842 -1576.060390 -1450.448775
7801      gdb_7802                  CC1OCCC(=N)O1       3.33248    1.931290    1.298710   2.1796   66.37 -0.2612  0.0167  0.2779   939.6299  0.143155 -401.022865 -401.015376 -401.014432 -401.054699  28.167 -1614.912609 -1625.321729 -1634.805272 -1500.882301
7802      gdb_7803                  CC1OCCC(=O)O1       3.33273    1.933090    1.296800   3.5159   61.52 -0.2650  0.0070  0.2719   923.8190  0.130817 -420.923833 -420.916419 -420.915475 -420.955773  27.339 -1565.040076 -1574.607706 -1583.498254 -1457.813849
7803      gdb_7804                  CN1CCCC(=O)C1       3.19936    1.789880    1.230110   3.1011   72.51 -0.2181 -0.0130  0.2052  1004.7936  0.166517 -365.084376 -365.076593 -365.075648 -365.116410  29.586 -1789.844548 -1801.846913 -1812.515821 -1662.824804
7804      gdb_7805                  CN1CCNC(=O)C1       3.40882    1.790890    1.232470   3.8578   69.46 -0.2226  0.0337  0.2563   981.7452  0.156088 -381.153136 -381.145480 -381.144536 -381.185026  28.838 -1684.387896 -1695.580774 -1705.657313 -1563.655164
7805      gdb_7806                  CN1CCOC(=N)C1       3.50564    1.801000    1.253490   3.2186   70.61 -0.2267  0.0237  0.2504   974.6441  0.155649 -381.123287 -381.115725 -381.114781 -381.155072  28.575 -1665.657380 -1676.909243 -1686.985783 -1544.858760
7806      gdb_7807                  CN1CCOC(=O)C1       3.52370    1.794140    1.248380   4.5042   65.54 -0.2333  0.0134  0.2467   959.0679  0.143254 -401.024843 -401.017342 -401.016398 -401.056702  27.784 -1616.153822 -1626.555411 -1636.038955 -1502.139202
7807      gdb_7808                  OC1CCCC(=O)C1       3.15550    1.722200    1.204980   1.6442   67.97 -0.2383 -0.0150  0.2233   993.3901  0.154805 -384.979251 -384.971579 -384.970635 -385.011202  29.402 -1736.148603 -1747.332068 -1757.408608 -1615.814340
7808      gdb_7809                  OC1CCNC(=O)C1       3.34632    1.719340    1.190730   2.7646   64.85 -0.2384  0.0294  0.2677   977.3098  0.144301 -401.046590 -401.039020 -401.038076 -401.078472  28.652 -1629.800260 -1640.158551 -1649.642095 -1515.800073
7809      gdb_7810                  OC1CCOC(=N)C1       3.44971    1.729880    1.217040   2.0608   66.03 -0.2585  0.0189  0.2774   967.4053  0.143760 -401.017076 -401.009588 -401.008644 -401.048849  28.443 -1611.279960 -1621.689706 -1631.173250 -1497.211374
7810      gdb_7811                  OC1CCOC(=O)C1       3.46296    1.720200    1.206120   3.4681   61.03 -0.2603  0.0092  0.2695   954.5165  0.131346 -420.917961 -420.910518 -420.909574 -420.949865  27.679 -1561.355344 -1570.904776 -1579.795323 -1454.106525
7811      gdb_7812                  OC1CNCC(=O)C1       3.22414    1.749060    1.220080   2.9537   64.67 -0.2184 -0.0181  0.2004   966.0194  0.143446 -401.013582 -401.005960 -401.005016 -401.045533  28.867 -1609.087443 -1619.413104 -1628.896647 -1495.130554
7812      gdb_7813                  OC1COCC(=O)C1       3.30929    1.762950    1.220010   2.8627   61.09 -0.2387 -0.0242  0.2144   948.6838  0.130537 -420.890216 -420.882716 -420.881772 -420.922094  28.007 -1543.945106 -1553.458770 -1562.349318 -1436.679973
7813      gdb_7814                  CC1=CC(O)CCC1       3.00196    1.698220    1.163460   1.9675   77.63 -0.2333  0.0195  0.2528  1069.7648  0.178018 -349.030781 -349.022585 -349.021641 -349.062986  31.726 -1904.817375 -1917.449758 -1928.712290 -1771.527560
7814      gdb_7815                  CC1=CC(O)COC1       3.15675    1.743960    1.200850   2.2853   70.64 -0.2386  0.0107  0.2494  1013.0915  0.153929 -384.945175 -384.937168 -384.936224 -384.977285  30.225 -1714.765606 -1725.738856 -1735.815396 -1594.531117
7815      gdb_7816                  CC1CCCC(C)=C1       2.95079    1.688110    1.156280   0.2749   85.24 -0.2256  0.0330  0.2586  1120.5178  0.201406 -313.106019 -313.097542 -313.096597 -313.138461  32.956 -2088.363130 -2102.596916 -2115.044812 -1942.107097
7816      gdb_7817                  CC1CCOC(C)=N1       3.22422    1.816430    1.242470   1.6793   73.63 -0.2380  0.0318  0.2698  1017.0915  0.166089 -365.097415 -365.089258 -365.088313 -365.129782  30.532 -1798.026638 -1809.794314 -1820.463222 -1671.215854
7817      gdb_7818                  CC1COCC(C)=C1       3.10739    1.730250    1.191200   1.2327   78.17 -0.2345  0.0253  0.2598  1064.1460  0.177330 -349.021838 -349.013537 -349.012593 -349.054198  31.474 -1899.205562 -1911.772057 -1923.034588 -1766.013011
7818      gdb_7819                  CC1OCCC(C)=C1       3.19758    1.720490    1.209570   1.2551   78.50 -0.2334  0.0266  0.2600  1056.4333  0.177232 -349.026068 -349.017814 -349.016870 -349.058388  31.488 -1901.859925 -1914.455913 -1925.718444 -1768.642274
7819      gdb_7820                   CC1CC(C)OCO1       3.47851    1.641850    1.200980   1.7742   71.63 -0.2567  0.0924  0.3492  1050.4990  0.177643 -386.159636 -386.151556 -386.150612 -386.191656  31.051 -1848.999194 -1861.703741 -1872.966273 -1715.337267
7820      gdb_7821                   CC1CC(O)CCO1       3.23214    1.635360    1.166060   1.6539   71.56 -0.2477  0.0792  0.3269  1056.6250  0.177837 -386.156503 -386.148374 -386.147429 -386.188528  31.566 -1847.033208 -1859.707008 -1870.968912 -1713.374419
7821      gdb_7822                   CC1CCCC(C)C1       2.91816    1.587520    1.112450   0.1281   85.30 -0.2864  0.0851  0.3715  1173.3268  0.225305 -314.310943 -314.302314 -314.301370 -314.343317  34.296 -2216.612164 -2232.527675 -2246.162190 -2056.942499
7822      gdb_7823                   CC1CCCC(C)O1       2.87314    1.789710    1.192340   1.0967   78.85 -0.2404  0.0888  0.3293  1088.2591  0.201087 -350.236262 -350.227824 -350.226879 -350.268541  32.942 -2033.415932 -2047.673564 -2060.121460 -1886.801591
7823      gdb_7824                   CC1CCCC(O)C1       2.96418    1.611310    1.124050   1.4645   78.04 -0.2575  0.0796  0.3372  1117.6243  0.201881 -350.235726 -350.227360 -350.226416 -350.267895  33.066 -2033.079587 -2047.382399 -2059.830923 -1886.396220
7824      gdb_7825                   CC1CCOC(C)C1       3.18267    1.610440    1.153900   1.1982   78.74 -0.2424  0.0885  0.3310  1112.1257  0.201270 -350.232307 -350.223909 -350.222964 -350.264552  32.798 -2030.934134 -2045.216866 -2057.664762 -1884.298458
7825      gdb_7826                   CC1CCOC(C)O1       3.13314    1.815840    1.238980   1.5649   71.80 -0.2549  0.0935  0.3484  1027.9444  0.177349 -386.162887 -386.154775 -386.153831 -386.194907  31.229 -1851.039226 -1863.723693 -1874.986224 -1717.377299
7826      gdb_7827                   CC1COCC(C)C1       3.07603    1.626850    1.148580   1.2979   78.25 -0.2408  0.0847  0.3255  1114.4025  0.201475 -350.228072 -350.219648 -350.218704 -350.260359  32.723 -2028.276633 -2042.543050 -2054.991574 -1881.667313
7827      gdb_7828                   CC1COCC(C)O1       3.01672    1.829460    1.227910   0.3200   71.88 -0.2310  0.0932  0.3242  1032.9658  0.177240 -386.151577 -386.143361 -386.142417 -386.183738  31.370 -1843.942099 -1856.561305 -1867.823837 -1710.368651
7828      gdb_7829                   CC1COCC(O)C1       3.11981    1.652200    1.160780   0.3846   71.02 -0.2414  0.0716  0.3129  1059.5996  0.177994 -386.151422 -386.143260 -386.142316 -386.183493  31.528 -1843.844835 -1856.497927 -1867.760458 -1710.214911
7829      gdb_7830                   OC1CCCC(O)C1       3.01202    1.634790    1.135550   2.8397   70.82 -0.2604  0.0732  0.3336  1062.6446  0.178360 -386.159742 -386.151625 -386.150681 -386.191715  31.886 -1849.065710 -1861.747039 -1873.009571 -1715.374290
7830      gdb_7831                   OC1COCC(O)C1       3.16593    1.677020    1.172740   1.4901   63.86 -0.2435  0.0630  0.3065  1005.6582  0.154618 -422.073967 -422.066100 -422.065156 -422.105782  30.264 -1658.907893 -1669.968366 -1680.044906 -1538.232264
7831      gdb_7832                   CC(C)CC1CC1C       3.80277    1.013280    0.906480   0.0878   86.03 -0.2609  0.0843  0.3452  1420.3557  0.222121 -314.271800 -314.261774 -314.260830 -314.306835  37.216 -2192.049579 -2207.088460 -2220.722976 -2034.049716
7832      gdb_7833                   CC(C)CC1CC1O       3.85916    1.048770    0.927990   1.3968   78.74 -0.2523  0.0791  0.3314  1342.4796  0.198719 -350.194597 -350.184958 -350.184014 -350.229110  35.843 -2007.270769 -2020.774763 -2033.223286 -1862.058284
7833      gdb_7834                   CC(C)CC1CN1C       3.62649    1.174340    1.025120   1.1900   82.44 -0.2200  0.0831  0.3031  1269.1581  0.210525 -330.302750 -330.293065 -330.292121 -330.336936  36.117 -2062.866812 -2077.230493 -2090.272012 -1910.711567
7834      gdb_7835                   CC(C)CC1OC1C       4.00249    1.057150    0.932560   1.6057   79.16 -0.2566  0.0834  0.3400  1351.1538  0.198082 -350.199869 -350.190059 -350.189115 -350.234985  35.589 -2010.578997 -2023.975686 -2036.424210 -1865.744899
7835      gdb_7836                   CC(C)OC1CC1C       3.48470    1.289190    1.103250   1.0611   79.20 -0.2291  0.0843  0.3134  1198.2986  0.197819 -350.193827 -350.184145 -350.183201 -350.228243  35.802 -2006.787587 -2020.264598 -2032.713122 -1861.514234
7836      gdb_7837                   CC(C)OC1CC1O       3.63815    1.331660    1.148370   2.1273   71.90 -0.2275  0.0734  0.3008  1125.9069  0.174484 -386.115721 -386.106480 -386.105535 -386.149796  34.285 -1821.442136 -1833.418146 -1844.680050 -1689.069740
7837      gdb_7838                   CC(O)CC1CC1C       3.96534    1.060440    0.933790   1.3853   78.67 -0.2510  0.0724  0.3233  1338.3669  0.198400 -350.197427 -350.187570 -350.186625 -350.232519  36.111 -2009.046620 -2022.413816 -2034.861712 -1864.197462
7838      gdb_7839                   CC(O)CC1CC1O       3.61670    1.133780    1.030000   1.8851   71.67 -0.2492  0.0749  0.3241  1228.8145  0.175181 -386.122218 -386.112840 -386.111896 -386.156541  34.668 -1825.519062 -1837.409103 -1848.671634 -1693.302289
7839      gdb_7840                   CC(O)CC1CN1C       3.67940    1.117460    1.023080   2.5515   75.58 -0.2199  0.0682  0.2881  1255.9564  0.186878 -366.229466 -366.219959 -366.219015 -366.263823  34.967 -1880.547209 -1893.244854 -1905.100381 -1741.614206
7840      gdb_7841                   CC(O)CC1OC1C       3.72517    1.071960    0.973130   1.7368   71.43 -0.2507  0.0652  0.3160  1282.8523  0.174413 -386.126042 -386.116477 -386.115533 -386.160958  34.474 -1827.918657 -1839.691353 -1850.953885 -1696.073996
7841      gdb_7842                   CC(O)CN1CC1C       4.17965    1.127810    0.964840   2.1023   75.82 -0.2283  0.0872  0.3155  1274.3449  0.187143 -366.234660 -366.225190 -366.224246 -366.269267  34.733 -1883.806491 -1896.527353 -1908.382881 -1745.030365
7842      gdb_7843                  CC(=N)OC1CC1O       3.88969    1.329130    1.259170   2.1541   65.73 -0.2464  0.0233  0.2696  1041.9939  0.140102 -400.980272 -400.971583 -400.970639 -401.013910  31.342 -1588.185118 -1597.841227 -1607.324770 -1475.286837
7843      gdb_7844                  CC(=O)CC1CC1O       4.35648    1.111030    0.961220   2.2227   68.50 -0.2384 -0.0044  0.2340  1223.6191  0.150896 -384.942500 -384.933294 -384.932350 -384.977917  32.425 -1713.087020 -1723.307886 -1733.384426 -1594.927703
7844      gdb_7845                  CC(=O)NC1CC1O       4.28485    1.190510    1.004020   3.9540   67.20 -0.2305  0.0387  0.2692  1167.5671  0.140561 -401.011924 -401.002945 -401.002001 -401.046777  31.660 -1608.047033 -1617.521164 -1627.004708 -1495.911175
7845      gdb_7846                  CC(=O)OC1CC1O       4.27910    1.283440    1.067490   1.2826   62.02 -0.2519  0.0050  0.2569  1096.0266  0.127506 -420.887086 -420.878185 -420.877241 -420.922068  30.631 -1541.981003 -1550.615527 -1559.506075 -1436.663658
7846      gdb_7847                  CC1CC1CC(C)=O       4.12616    1.063830    1.016880   2.7814   75.98 -0.2353 -0.0069  0.2284  1254.0621  0.174896 -349.017537 -349.008098 -349.007154 -349.052877  33.564 -1896.506646 -1908.359035 -1919.621567 -1765.184072
7847      gdb_7848                  CC1CC1CC(N)=O       4.45495    1.106180    0.953480   3.8478   72.11 -0.2347  0.0390  0.2737  1235.8055  0.164661 -365.090530 -365.081271 -365.080327 -365.125233  33.267 -1793.706239 -1804.782400 -1815.451935 -1668.361316
7848      gdb_7849                  CC1CC1NC(C)=O       3.76911    1.313940    1.179430   3.2889   72.52 -0.2378  0.0326  0.2704  1110.6048  0.164060 -365.089093 -365.079761 -365.078816 -365.123944  33.029 -1792.804508 -1803.834861 -1814.503769 -1667.552457
7849      gdb_7850                  CC1CC1NC(N)=O       3.84442    1.336740    1.195330   3.3467   68.60 -0.2401  0.0551  0.2952  1070.0176  0.154078 -381.150973 -381.142214 -381.141270 -381.184553  32.271 -1683.030594 -1693.531329 -1703.607869 -1563.358352
7850      gdb_7851                  CC1CC1OC(C)=N       3.69332    1.293930    1.246220   1.2511   73.12 -0.2467  0.0327  0.2794  1100.9721  0.163911 -365.062772 -365.053724 -365.052780 -365.097052  32.513 -1776.287844 -1787.496410 -1798.165945 -1650.677485
7851      gdb_7852                  CC1CC1OC(C)=O       3.78252    1.268120    1.222670   1.7940   68.99 -0.2632  0.0162  0.2794  1098.4969  0.151465 -384.967743 -384.958678 -384.957734 -385.002724  31.674 -1728.927230 -1739.236575 -1749.313114 -1610.494318
7852      gdb_7853                  CC1CC1OC(N)=O       3.84319    1.313740    1.258990   2.2648   64.93 -0.2592  0.0560  0.3151  1046.6674  0.141251 -401.031981 -401.023314 -401.022369 -401.066077  31.247 -1620.632981 -1630.302895 -1639.785811 -1508.022099
7853      gdb_7854                  CC1CN1CC(C)=O       4.29509    1.125420    1.012010   2.8691   72.77 -0.2310 -0.0077  0.2233  1215.7447  0.162673 -365.051979 -365.042659 -365.041714 -365.087141  32.786 -1769.515139 -1780.553022 -1791.221930 -1644.458243
7854      gdb_7855                  CC1CN1CC(N)=O       4.55101    1.139690    1.008380   3.7315   69.27 -0.2302  0.0417  0.2719  1183.6485  0.153142 -381.127730 -381.118877 -381.117933 -381.161754  32.003 -1668.445402 -1678.887152 -1688.963691 -1549.051775
7855      gdb_7856                  CC1NC1CC(C)=O       4.50571    1.060840    0.940740   2.0881   72.55 -0.2375 -0.0082  0.2293  1283.3683  0.163210 -365.063729 -365.054344 -365.053399 -365.099058  32.884 -1776.888370 -1787.885465 -1798.554373 -1651.936268
7856      gdb_7857                  CC1NC1CC(N)=O       4.58137    1.132580    1.053070   4.1365   69.03 -0.2326  0.0377  0.2703  1160.7571  0.154232 -381.137593 -381.128930 -381.127986 -381.171354  31.663 -1674.634523 -1685.195500 -1695.272039 -1555.075861
7857      gdb_7858          CC1[NH2+]C1CC([O-])=O       4.52007    1.185750    1.111330   5.9940   65.07 -0.2505  0.0257  0.2762  1102.9812  0.142535 -401.018478 -401.010426 -401.009482 -401.051542  29.375 -1612.159727 -1622.215559 -1631.699103 -1498.901255
7858      gdb_7859                  CC1OC1CC(C)=O       4.60626    1.060170    0.950420   3.4362   69.01 -0.2480 -0.0138  0.2342  1262.3397  0.150419 -384.945985 -384.936734 -384.935790 -384.981156  32.136 -1715.273889 -1725.466517 -1735.543057 -1596.960204
7859      gdb_7860                  CC1OC1CC(N)=O       4.73571    1.145370    1.060220   3.5275   65.33 -0.2402  0.0311  0.2714  1137.7390  0.141164 -401.020609 -401.011946 -401.011002 -401.054575  31.144 -1613.496949 -1623.169373 -1632.652916 -1500.804490
7860      gdb_7861                  CN1CC1CC(C)=O       4.02540    1.247820    1.117150   3.5125   72.39 -0.2215 -0.0136  0.2079  1141.3430  0.162853 -365.049979 -365.040771 -365.039827 -365.084619  32.647 -1768.260121 -1779.368285 -1790.037821 -1642.875665
7861      gdb_7862                  CN1CC1CC(N)=O       3.99023    1.282400    1.155770   2.7426   68.45 -0.2355  0.0328  0.2683  1078.1346  0.153248 -381.121480 -381.112645 -381.111701 -381.155340  32.051 -1664.523471 -1674.976516 -1685.053055 -1545.026932
7862      gdb_7863                  NC(=O)CC1CC1O       4.46619    1.102310    0.985860   3.1336   64.85 -0.2407  0.0381  0.2788  1182.6180  0.140861 -401.013433 -401.004416 -401.003472 -401.048362  32.027 -1608.993944 -1618.444230 -1627.927773 -1496.905777
7863      gdb_7864                  NC(=O)NC1CC1O       4.41301    1.191950    1.016470   3.9613   62.98 -0.2271  0.0616  0.2886  1132.3124  0.130401 -417.072993 -417.064532 -417.063588 -417.106567  31.075 -1497.764209 -1506.674209 -1515.564757 -1391.203141
7864      gdb_7865                  NC(=O)OC1CC1O       4.17529    1.272240    1.175500   2.8575   58.37 -0.2462  0.0443  0.2905  1038.7633  0.117379 -436.951175 -436.942741 -436.941796 -436.985293  30.144 -1433.593256 -1441.631646 -1449.928570 -1334.111117
7865      gdb_7866          [NH3+]C1CC1CC([O-])=O       3.59540    1.533090    1.308590   6.5701   64.17 -0.2392  0.0354  0.2746   965.8274  0.143682 -401.019554 -401.011875 -401.010931 -401.051672  28.998 -1612.834927 -1623.124820 -1632.608363 -1498.982832
7866      gdb_7867               CC1=C(CC(=O)C1)C       3.32317    1.664600    1.140110   3.0246   75.46 -0.2341 -0.0120  0.2221  1049.9491  0.152144 -347.855425 -347.846988 -347.846044 -347.888374  30.978 -1795.122526 -1805.826575 -1815.903114 -1675.670541
7867      gdb_7868               CC1=C(NC(=O)C1)C       3.40775    1.721150    1.168330   3.7689   72.44 -0.2024  0.0074  0.2098  1015.9488  0.141516 -363.928472 -363.920140 -363.919196 -363.960978  30.565 -1692.356005 -1702.236762 -1711.720305 -1579.003407
7868      gdb_7869              CC1=CC(=O)C(=N)N1       3.93492    1.803760    1.246390   5.0989   68.75 -0.2291 -0.0742  0.1549   922.0186  0.107672 -378.774219 -378.766723 -378.765778 -378.806104  27.182 -1447.299308 -1455.038376 -1462.742304 -1353.305362
7869      gdb_7870              CC1=CC(=O)C(=O)C1       3.74912    1.729760    1.201130   5.7453   67.19 -0.2295 -0.0872  0.1423   950.3410  0.106266 -382.591700 -382.584341 -382.583396 -382.623543  26.654 -1493.642102 -1501.467767 -1509.171695 -1399.981992
7870      gdb_7871              CC1=CC(=O)C(=O)N1       3.80441    1.825120    1.242930   6.5175   63.54 -0.2372 -0.0868  0.1503   908.8516  0.095146 -398.663468 -398.656148 -398.655204 -398.695124  26.432 -1390.072997 -1397.033954 -1404.145514 -1302.672916
7871      gdb_7872              C1C(=CC(=O)C1=O)N       3.79006    1.781540    1.221090   8.0803   66.07 -0.2161 -0.0622  0.1538   907.4447  0.095433 -398.654194 -398.646691 -398.645747 -398.686430  26.834 -1384.253479 -1391.099602 -1398.211161 -1297.217353
7872      gdb_7873                CC1=CC(=N)NC1=O       3.83321    1.835550    1.250710   0.4660   69.30 -0.2633 -0.0720  0.1913   916.5110  0.108181 -378.790076 -378.782735 -378.781790 -378.821799  26.778 -1457.249718 -1465.086050 -1472.789978 -1363.154116
7873      gdb_7874                CC1=CC(=N)OC1=O       3.89412    1.883940    1.279640   2.5759   65.24 -0.2838 -0.0855  0.1983   889.1959  0.095837 -398.668483 -398.661483 -398.660538 -398.699895  25.287 -1393.219955 -1400.381715 -1407.492647 -1305.666761
7874      gdb_7875                CC1=CC(=O)CC1=O       3.75844    1.757320    1.215310   2.2051   66.96 -0.2464 -0.0872  0.1591   933.1643  0.106252 -382.605379 -382.597908 -382.596964 -382.637616  26.680 -1502.225798 -1509.981182 -1517.685737 -1408.812926
7875      gdb_7876                CC1=CC(=O)NC1=N       3.86620    1.822400    1.248030   1.5759   68.51 -0.2616 -0.0727  0.1890   914.6132  0.108202 -378.790049 -378.782731 -378.781787 -378.821721  26.770 -1457.232775 -1465.083540 -1472.788096 -1363.105170
7876      gdb_7877                CC1=CC(=O)NC1=O       3.86696    1.834080    1.253580   1.9621   62.53 -0.2660 -0.0870  0.1790   896.2212  0.095907 -398.688281 -398.681108 -398.680164 -398.719898  25.832 -1405.643378 -1412.696579 -1419.808138 -1318.218824
7877      gdb_7878                CC1=CC(=O)OC1=N       3.88545    1.879220    1.276510   3.0177   64.48 -0.2832 -0.0860  0.1972   887.5829  0.095872 -398.668909 -398.661936 -398.660992 -398.700268  25.277 -1393.487273 -1400.665976 -1407.777536 -1305.900822
7878      gdb_7879                NC1=CC(=N)NC1=O       4.05420    1.858510    1.274950   1.5197   67.38 -0.2237 -0.0554  0.1683   876.6872  0.097530 -394.846577 -394.839518 -394.838574 -394.877590  26.793 -1344.100433 -1351.224542 -1358.336102 -1255.936673
7879      gdb_7880                NC1=CC(=N)OC1=O       4.09501    1.913850    1.304690   3.7137   63.48 -0.2391 -0.0680  0.1711   849.5702  0.085133 -414.725133 -414.718380 -414.717436 -414.755886  25.363 -1280.164168 -1286.591743 -1293.110306 -1198.574820
7880      gdb_7881              C1C(=O)C=C(C1=O)N       3.98667    1.777620    1.238850   4.0541   65.61 -0.2357 -0.0713  0.1644   892.8515  0.095663 -398.667582 -398.660235 -398.659291 -398.699577  26.588 -1392.654569 -1399.598584 -1406.710143 -1305.467214
7881      gdb_7882                NC1=CC(=O)NC1=N       4.08758    1.848770    1.273280   3.1920   66.03 -0.2259 -0.0532  0.1727   873.9520  0.097313 -394.849437 -394.842204 -394.841260 -394.880794  26.969 -1345.895108 -1352.910032 -1360.021591 -1257.947212
7882      gdb_7883              C1=C(C(=O)NC1=O)N       4.09719    1.862360    1.280370   3.5869   60.57 -0.2351 -0.0663  0.1687   854.5890  0.084819 -414.748379 -414.741065 -414.740121 -414.780974  26.060 -1294.751242 -1300.826785 -1307.345348 -1214.317766
7883      gdb_7884                NC1=CC(=O)OC1=N       4.09297    1.908130    1.301420   4.7858   62.17 -0.2449 -0.0643  0.1806   847.6610  0.084988 -414.729616 -414.722664 -414.721720 -414.760860  25.469 -1282.977291 -1289.279991 -1295.798555 -1201.696050
7884      gdb_7885               CC1=CC(O)C(=O)C1       3.69577    1.655310    1.208290   2.8844   67.32 -0.2482 -0.0267  0.2214   983.6654  0.129260 -383.772508 -383.764620 -383.763676 -383.804770  29.151 -1606.758130 -1616.028948 -1624.919495 -1499.989983
7885      gdb_7886               CC1=CC(O)C(=O)N1       3.72305    1.738420    1.246250   3.5307   63.84 -0.2243 -0.0124  0.2119   944.7047  0.118610 -399.844132 -399.836391 -399.835446 -399.876056  28.635 -1503.098663 -1511.572545 -1519.869469 -1402.495793
7886      gdb_7887                 CC1C=C(C)CC1=O       3.45299    1.645890    1.191330   2.7283   74.68 -0.2369 -0.0143  0.2226  1036.5263  0.152646 -347.851074 -347.842782 -347.841838 -347.883852  30.626 -1792.392235 -1803.187272 -1813.263812 -1672.832945
7887      gdb_7888                 CC1C=C(C)NC1=O       3.51048    1.730370    1.237820   3.5359   71.22 -0.2104  0.0049  0.2153   992.4449  0.141914 -363.924846 -363.916665 -363.915721 -363.957227  30.224 -1690.080657 -1700.056168 -1709.539711 -1576.649620
7888      gdb_7889                 CC1N=C(C)NC1=N       3.48800    1.804530    1.273630   3.6874   71.96 -0.2263  0.0042  0.2306   973.0289  0.142682 -360.086317 -360.078129 -360.077185 -360.118763  30.093 -1630.530053 -1640.500544 -1649.984087 -1516.779614
7889      gdb_7890                 CC1N=C(C)NC1=O       3.49866    1.814810    1.279420   2.9780   66.76 -0.2407 -0.0080  0.2327   953.2011  0.130729 -379.990467 -379.982543 -379.981598 -380.022653  28.895 -1582.654254 -1591.901854 -1600.791774 -1475.478227
7890      gdb_7891                 CC1N=C(C)OC1=O       3.51036    1.873940    1.311460   2.1839   62.56 -0.2663 -0.0190  0.2472   925.1884  0.118328 -399.868176 -399.860526 -399.859582 -399.900154  27.539 -1518.186489 -1526.717474 -1535.015026 -1417.617505
7891      gdb_7892                 CC1N=C(N)NC1=O       3.53736    1.860030    1.299300   3.7362   63.46 -0.2335  0.0052  0.2387   914.5493  0.120350 -396.045400 -396.037819 -396.036875 -396.077048  28.408 -1468.521035 -1477.094690 -1485.392242 -1367.384782
7892      gdb_7893               CC1=CN(C(=O)C1)C       3.87967    1.639880    1.177990   3.3043   73.04 -0.2011  0.0034  0.2045  1019.3110  0.141863 -363.919255 -363.911039 -363.910094 -363.951744  29.729 -1686.572255 -1696.525802 -1706.008718 -1573.208989
7893      gdb_7894               CC1CC(=O)C(=N)N1       3.29721    1.860360    1.336980   4.4334   67.67 -0.2331 -0.0570  0.1761   925.9814  0.131492 -379.963508 -379.955855 -379.954911 -379.996126  28.374 -1565.737239 -1575.154894 -1584.045442 -1458.832296
7894      gdb_7895               CC1CC(=O)C(=N)O1       3.55794    1.813970    1.257260   4.7894   64.15 -0.2566 -0.0669  0.1897   935.8436  0.118697 -399.836216 -399.828816 -399.827872 -399.868219  27.210 -1498.131302 -1506.819164 -1515.116715 -1397.578005
7895      gdb_7896               CC1CC(=O)C(=O)C1       3.54177    1.666240    1.180800   4.6410   65.46 -0.2310 -0.0866  0.1445   990.9672  0.129543 -383.785503 -383.777840 -383.776896 -383.817657  28.351 -1614.912609 -1624.324617 -1633.215164 -1508.076692
7896      gdb_7897               CC1CC(=O)C(=O)N1       3.50659    1.772140    1.239280   5.9515   63.02 -0.2343 -0.0616  0.1726   945.1061  0.119209 -399.859868 -399.852386 -399.851442 -399.892037  27.462 -1512.973145 -1521.609551 -1529.907103 -1412.524014
7897      gdb_7898               CC1CC(=O)C(=O)O1       3.55487    1.826600    1.266880   5.3498   58.70 -0.2546 -0.0820  0.1726   916.1061  0.106515 -419.734453 -419.727169 -419.726225 -419.766461  26.325 -1446.545042 -1454.417142 -1462.121698 -1352.732446
7898      gdb_7899               CC1OC(=N)C(=N)O1       3.48253    2.002690    1.361190   4.5349   62.23 -0.2783 -0.0409  0.2374   877.2194  0.107568 -415.887576 -415.880438 -415.879494 -415.919335  26.123 -1381.755993 -1389.719082 -1397.423637 -1287.426957
7899      gdb_7900               CC1OC(=N)C(=O)O1       3.57577    2.002660    1.379460   3.3302   56.72 -0.2839 -0.0611  0.2228   853.6139  0.095771 -435.789910 -435.782980 -435.782036 -435.821388  25.038 -1332.740637 -1339.945696 -1347.057255 -1244.972836
7900      gdb_7901               CC1OC(=O)C(=O)O1       3.50105    2.027820    1.381540   4.8886   52.07 -0.2852 -0.0748  0.2104   838.1683  0.083397 -455.685508 -455.678706 -455.677762 -455.716876  24.234 -1279.498381 -1285.895208 -1292.413771 -1198.399118
7901      gdb_7902               CN1CC(=O)C(=O)C1       3.05318    2.001960    1.443400   3.6292   61.40 -0.2128 -0.0938  0.1191   872.2865  0.117904 -399.808083 -399.800540 -399.799596 -399.840263  27.384 -1480.477591 -1489.075719 -1497.373271 -1380.035363
7902      gdb_7903               C1C(CC(=O)C1=O)O       3.59806    1.688310    1.191070   4.3180   58.45 -0.2377 -0.0915  0.1462   937.1261  0.105986 -419.708318 -419.700947 -419.700003 -419.740209  27.123 -1430.145094 -1437.962601 -1445.667157 -1336.259080
7903      gdb_7904                 CC1=CC(O)CC1=O       3.47008    1.680700    1.206750   2.1256   68.15 -0.2409 -0.0491  0.1917   981.5370  0.129802 -383.781110 -383.773082 -383.772138 -383.813938  29.135 -1612.155962 -1621.338929 -1630.229476 -1505.742986
7904      gdb_7905               CC1CC(=O)C(C)=C1       3.38424    1.678920    1.208300   3.2273   75.67 -0.2341 -0.0372  0.1969  1029.1378  0.153275 -347.858893 -347.850573 -347.849629 -347.891952  30.373 -1797.298728 -1808.076195 -1818.152734 -1677.915768
7905      gdb_7906               CC1CC(=O)C(N)=N1       3.53805    1.782370    1.266260   0.7204   68.23 -0.2376 -0.0527  0.1849   952.3798  0.131122 -379.971466 -379.963679 -379.962735 -380.003533  29.281 -1570.730956 -1580.064524 -1588.955072 -1463.480255
7906      gdb_7907               CC1NC(=O)C(C)=C1       3.45311    1.759360    1.254800   3.8476   71.95 -0.2395 -0.0176  0.2219   986.0261  0.142175 -363.927675 -363.919419 -363.918475 -363.960474  30.040 -1691.855880 -1701.784328 -1711.267871 -1578.687142
7907      gdb_7908               CC1OC(=N)C(C)=C1       3.45575    1.805980    1.282240   3.0676   73.68 -0.2404 -0.0208  0.2197   974.6691  0.142227 -363.905286 -363.897351 -363.896407 -363.937452  29.401 -1677.806581 -1687.936459 -1697.420003 -1564.240630
7908      gdb_7909               CC1OC(=O)C(C)=C1       3.48974    1.811520    1.289550   4.4663   67.99 -0.2645 -0.0344  0.2301   955.4472  0.130049 -383.807142 -383.799323 -383.798379 -383.839323  28.426 -1628.491277 -1637.805393 -1646.695940 -1521.672302
7909      gdb_7910                 CC1=CC(=O)CC1O       3.44823    1.711720    1.203730   4.6352   68.85 -0.2351 -0.0422  0.1929   974.7239  0.129695 -383.780514 -383.772534 -383.771589 -383.812944  29.196 -1611.781967 -1620.995054 -1629.884974 -1505.119242
7910      gdb_7911                 CC1CC(=O)C=C1C       3.28821    1.702040    1.204170   4.1679   75.97 -0.2298 -0.0364  0.1933  1018.4987  0.153411 -347.858579 -347.850416 -347.849472 -347.891272  30.273 -1797.101690 -1807.977676 -1818.054215 -1677.489062
7911      gdb_7912                 CC1CC(=O)C=C1N       3.37717    1.731030    1.228760   5.9680   73.54 -0.2143 -0.0077  0.2065   979.5031  0.142963 -363.917646 -363.909669 -363.908725 -363.949959  30.214 -1685.562593 -1695.666115 -1705.149658 -1572.088885
7912      gdb_7913                 CC1NC(=O)C=C1C       3.41116    1.756480    1.241450   4.7081   71.82 -0.2366 -0.0198  0.2169   981.3791  0.142187 -363.926337 -363.918118 -363.917174 -363.959241  30.014 -1691.016273 -1700.967939 -1710.451482 -1577.913424
7913      gdb_7914                 CC1NC(=O)C=C1N       3.44258    1.805580    1.281480   5.9986   68.95 -0.2198  0.0013  0.2211   937.4212  0.131788 -379.979696 -379.971898 -379.970954 -380.011405  29.762 -1575.895355 -1585.222021 -1594.112568 -1468.420006
7914      gdb_7915                 CC1OC(=N)C=C1C       3.40394    1.810450    1.267520   3.9663   74.41 -0.2377 -0.0218  0.2159   973.2459  0.142311 -363.904377 -363.896517 -363.895573 -363.936372  29.331 -1677.236176 -1687.413117 -1696.896660 -1563.562920
7915      gdb_7916                 CC1OC(=N)C=C1N       3.48441    1.842370    1.285540   5.3457   71.53 -0.2121  0.0013  0.2135   937.5218  0.131638 -379.957341 -379.949711 -379.948766 -379.988923  29.259 -1561.867391 -1571.299479 -1580.189399 -1454.312348
7916      gdb_7917                 CC1OC(=O)C=C1C       3.43050    1.811880    1.271960   5.3377   68.05 -0.2616 -0.0358  0.2258   952.1232  0.130183 -383.806707 -383.798997 -383.798053 -383.838636  28.339 -1628.218310 -1637.600825 -1646.491372 -1521.241203
7917      gdb_7918                 CC1OC(=O)C=C1N       3.51003    1.847740    1.292650   6.8474   65.31 -0.2330 -0.0101  0.2229   915.1641  0.119443 -399.862198 -399.854667 -399.853723 -399.893742  28.388 -1514.435241 -1523.040899 -1531.338451 -1413.593917
7918      gdb_7919                 NC1=CC(=O)CC1O       3.64443    1.712760    1.220870   4.7644   66.57 -0.2225 -0.0188  0.2036   937.5820  0.119854 -399.842887 -399.835414 -399.834470 -399.874647  28.524 -1502.317414 -1510.959468 -1519.257020 -1401.611633
7919      gdb_7920                 CC1CC(=N)NC1=O       3.55210    1.780120    1.241800   0.5002   67.66 -0.2560 -0.0061  0.2499   952.3938  0.132144 -379.990533 -379.983043 -379.982099 -380.022645  27.870 -1582.695670 -1592.215609 -1601.106156 -1475.473207
7920      gdb_7921                 CC1CC(=N)OC1=O       3.62869    1.825400    1.266210   2.5294   62.84 -0.2770 -0.0143  0.2627   925.4354  0.119363 -399.865456 -399.858140 -399.857196 -399.897399  26.812 -1516.479665 -1525.220238 -1533.517789 -1415.888717
7921      gdb_7922                 CC1CC(=O)CC1=O       3.53964    1.692340    1.197740   1.7027   64.63 -0.2417 -0.0419  0.1997   972.0942  0.128914 -383.797226 -383.789361 -383.788417 -383.830320  28.588 -1622.268897 -1631.554148 -1640.444695 -1516.022838
7922      gdb_7923                 CC1CC(=O)NC1=N       3.53902    1.776210    1.241130   0.8327   67.40 -0.2553 -0.0057  0.2496   950.2850  0.132115 -379.990485 -379.983004 -379.982059 -380.022702  27.872 -1582.665549 -1592.191136 -1601.081056 -1475.508975
7923      gdb_7924                 CC1CC(=O)NC1=O       3.54040    1.790110    1.254020   1.9064   62.20 -0.2574 -0.0187  0.2387   928.6336  0.119934 -399.893404 -399.886064 -399.885120 -399.925547  26.874 -1534.017287 -1542.742799 -1551.040351 -1433.551841
7924      gdb_7925                 CC1CC(=O)OC1=N       3.60231    1.821880    1.262730   2.5932   62.61 -0.2764 -0.0138  0.2626   924.6248  0.119388 -399.865422 -399.858131 -399.857187 -399.897362  26.796 -1516.458330 -1525.214590 -1533.512142 -1415.865499
7925      gdb_7926                 CC1NC(=N)NC1=O       3.48188    1.895080    1.331340   0.9660   64.34 -0.2364 -0.0013  0.2351   899.4669  0.120509 -396.045910 -396.038400 -396.037456 -396.077723  27.959 -1468.841064 -1477.459273 -1485.756824 -1367.808350
7926      gdb_7927                 CC1NC(=O)CC1=O       3.51302    1.785380    1.261830   2.6043   61.97 -0.2464 -0.0385  0.2079   926.3974  0.118592 -399.869238 -399.861620 -399.860676 -399.901717  27.747 -1518.852904 -1527.403969 -1535.701521 -1418.598301
7927      gdb_7928                 CC1NC(=O)NC1=N       3.51885    1.880460    1.319460   1.3643   63.73 -0.2507  0.0066  0.2573   901.0504  0.120557 -396.052245 -396.044636 -396.043692 -396.084509  27.927 -1472.816334 -1481.372419 -1489.669970 -1372.066626
7928      gdb_7929                 CC1NC(=O)NC1=O       3.61200    1.867970    1.302280   2.4849   58.87 -0.2631 -0.0085  0.2546   889.0851  0.108464 -415.955247 -415.947884 -415.946940 -415.987085  26.807 -1424.220154 -1432.042054 -1439.746609 -1329.940692
7929      gdb_7930                 CC1NC(=O)OC1=N       3.57606    1.922980    1.328130   3.3771   59.55 -0.2751 -0.0037  0.2714   881.8350  0.108130 -415.928517 -415.921208 -415.920264 -415.960555  26.489 -1407.446839 -1415.302624 -1423.007179 -1313.292878
7930      gdb_7931                 CC1OC(=N)CC1=O       3.48145    1.849600    1.289960   1.6880   62.96 -0.2596 -0.0429  0.2167   917.0437  0.118129 -399.843051 -399.835476 -399.834532 -399.875647  27.435 -1502.420326 -1510.998374 -1519.295925 -1402.239142
7931      gdb_7932                 CC1OC(=N)NC1=N       3.54338    1.925960    1.330100   0.6639   65.78 -0.2471  0.0057  0.2527   898.8864  0.120390 -396.024741 -396.017384 -396.016440 -396.056505  27.414 -1455.557326 -1464.271544 -1472.569095 -1354.493864
7932      gdb_7933                 CC1OC(=N)NC1=O       3.54808    1.939170    1.337800   1.6792   60.73 -0.2635 -0.0096  0.2538   879.0754  0.108326 -415.927298 -415.920163 -415.919218 -415.958828  26.276 -1406.681905 -1414.646877 -1422.350805 -1312.209170
7933      gdb_7934                 CC1OC(=O)CC1=O       3.50313    1.850370    1.294110   1.8916   57.90 -0.2610 -0.0505  0.2105   896.9944  0.105967 -419.744533 -419.737133 -419.736189 -419.776919  26.502 -1452.870333 -1460.669642 -1468.374198 -1359.294936
7934      gdb_7935                 CC1OC(=O)NC1=N       3.55949    1.931820    1.336260   2.3469   60.06 -0.2731 -0.0059  0.2672   878.0556  0.108452 -415.930104 -415.922965 -415.922021 -415.961698  26.206 -1408.442695 -1416.405157 -1424.109713 -1314.010121
7935      gdb_7936                 CC1OC(=O)OC1=N       3.54308    2.000280    1.365670   2.8186   55.82 -0.2971 -0.0168  0.2803   853.1447  0.095859 -435.804212 -435.797308 -435.796364 -435.835686  24.883 -1341.715271 -1348.936645 -1356.048204 -1253.944960
7936      gdb_7937                 CN1CC(=N)NC1=O       3.88872    1.807620    1.253460   1.0120   64.91 -0.2414  0.0061  0.2475   924.2677  0.120524 -396.045950 -396.038249 -396.037305 -396.078393  27.322 -1468.866165 -1477.364519 -1485.662070 -1368.228781
7937      gdb_7938                 CN1CC(=N)OC1=O       3.92547    1.862710    1.283690   3.2435   60.46 -0.2627 -0.0039  0.2588   896.0919  0.108174 -415.922125 -415.914761 -415.913816 -415.954165  25.869 -1403.435801 -1411.257073 -1418.961001 -1309.283096
7938      gdb_7939                 CN1CC(=O)CC1=O       3.78381    1.742360    1.220260   2.4227   62.77 -0.2469 -0.0376  0.2094   938.4609  0.118487 -399.863838 -399.856153 -399.855209 -399.896355  27.266 -1515.464355 -1523.973377 -1532.270929 -1415.233598
7939      gdb_7940                 CN1CC(=O)NC1=N       3.87087    1.803280    1.249700   0.9727   65.09 -0.2271 -0.0009  0.2262   923.1758  0.120090 -396.039198 -396.031361 -396.030417 -396.072550  27.532 -1464.629224 -1473.042237 -1481.339789 -1364.562246
7940      gdb_7941                 CN1CC(=O)NC1=O       3.92057    1.806420    1.256200   2.4525   59.66 -0.2556 -0.0083  0.2472   903.7057  0.108474 -415.948845 -415.941417 -415.940473 -415.980929  26.202 -1420.202842 -1427.983953 -1435.688509 -1326.077747
7941      gdb_7942                 NC1CC(=N)OC1=O       3.66144    1.842760    1.273540   1.3634   59.29 -0.2597 -0.0191  0.2406   898.4094  0.108578 -415.907199 -415.900007 -415.899063 -415.938920  26.377 -1394.069602 -1401.998806 -1409.703361 -1299.716721
7942      gdb_7943                 NC1CC(=O)NC1=O       3.60397    1.800170    1.254340   0.8928   58.76 -0.2502 -0.0238  0.2264   903.9553  0.109153 -415.935292 -415.928084 -415.927140 -415.967164  26.409 -1411.698212 -1419.617376 -1427.321931 -1317.440085
7943      gdb_7944                 NC1CC(=O)OC1=N       3.65010    1.834850    1.269450   1.8186   58.99 -0.2621 -0.0177  0.2445   897.8668  0.108594 -415.907820 -415.900634 -415.899689 -415.939564  26.366 -1394.459285 -1402.392254 -1410.096182 -1300.120837
7944      gdb_7945                 OC1CC(=N)NC1=O       3.74785    1.801080    1.260950   1.5514   60.59 -0.2632 -0.0168  0.2464   899.2344  0.108658 -415.912278 -415.905193 -415.904248 -415.943828  26.445 -1397.256720 -1405.253067 -1412.956995 -1302.796535
7945      gdb_7946                 OC1CC(=N)OC1=O       3.79443    1.853600    1.288890   1.1167   55.80 -0.2831 -0.0256  0.2575   871.5853  0.095766 -435.785849 -435.778889 -435.777944 -435.817325  25.478 -1330.192323 -1337.378556 -1344.489488 -1242.423267
7946      gdb_7947                 OC1CC(=O)CC1=O       3.75309    1.714160    1.234260   1.0147   57.81 -0.2545 -0.0541  0.2004   911.2687  0.105671 -419.720766 -419.713464 -419.712519 -419.752720  26.973 -1437.956326 -1445.817132 -1453.521060 -1344.109845
7947      gdb_7948                 OC1CC(=O)NC1=N       3.76825    1.789530    1.259070   1.8839   60.38 -0.2628 -0.0159  0.2469   897.3132  0.108678 -415.914166 -415.907123 -415.906178 -415.945689  26.419 -1398.441457 -1406.464160 -1414.168088 -1303.964330
7948      gdb_7949                 OC1CC(=O)NC1=O       3.74647    1.808000    1.267940   0.8413   55.28 -0.2652 -0.0297  0.2354   877.7316  0.096407 -435.814704 -435.807766 -435.806822 -435.846217  25.473 -1348.299095 -1355.499134 -1362.610693 -1260.553257
7949      gdb_7950                 OC1CC(=O)OC1=N       3.79782    1.842530    1.285940   1.2309   55.61 -0.2834 -0.0238  0.2596   870.4027  0.095792 -435.787686 -435.780758 -435.779814 -435.819162  25.454 -1331.345057 -1338.551371 -1345.662930 -1243.576001
7950      gdb_7951                  CC1CC(=N)OC1C       3.37205    1.726100    1.305960   3.3554   72.51 -0.2519  0.0348  0.2867   989.2033  0.166203 -365.099741 -365.091678 -365.090734 -365.131931  30.738 -1799.486224 -1811.312886 -1821.982422 -1672.564371
7951      gdb_7952                  CC1CC(=O)CC1C       3.15229    1.662120    1.291990   2.9630   74.26 -0.2333 -0.0113  0.2220  1017.0419  0.176757 -349.050609 -349.042276 -349.041332 -349.083194  31.899 -1917.259623 -1929.806038 -1941.068570 -1784.208262
7952      gdb_7953                  CC1CC(=O)CC1O       3.28910    1.676610    1.312290   2.3433   67.19 -0.2369 -0.0166  0.2203   963.5624  0.153158 -384.975105 -384.966971 -384.966027 -385.007583  30.748 -1733.546951 -1744.440507 -1754.517047 -1613.543385
7953      gdb_7954                  CC1CC(=O)CN1C       2.73130    1.904710    1.419240   2.5073   70.94 -0.2107 -0.0170  0.1936   959.5851  0.164857 -365.081091 -365.072763 -365.071818 -365.114022  31.090 -1787.783181 -1799.443553 -1810.112461 -1661.326312
7954      gdb_7955                  CC1CC(=O)NC1C       3.32266    1.689240    1.278390   3.9352   71.43 -0.2348  0.0386  0.2734   998.1862  0.166526 -365.123696 -365.115575 -365.114631 -365.155929  31.044 -1814.518202 -1826.308469 -1836.978004 -1687.623332
7955      gdb_7956                  CC1CC(=O)OC1C       3.38863    1.727910    1.308070   4.4992   67.30 -0.2600  0.0185  0.2785   969.3902  0.154047 -385.002177 -384.994273 -384.993329 -385.034262  29.782 -1750.534874 -1761.572758 -1771.649297 -1630.284697
7956      gdb_7957                  CC1NC(=O)CC1O       3.33701    1.762130    1.352560   2.9952   64.67 -0.2434  0.0259  0.2694   932.8377  0.142865 -401.049763 -401.041889 -401.040945 -401.081822  29.777 -1631.791346 -1641.958875 -1651.442418 -1517.902228
7957      gdb_7958                  CC1NC(=O)NC1C       3.34824    1.784760    1.342980   4.1300   67.98 -0.2428  0.0613  0.3042   952.7323  0.155668 -381.183916 -381.176039 -381.175094 -381.215724  30.276 -1703.702623 -1714.756821 -1724.832733 -1582.918435
7958      gdb_7959                  CC1NC(=O)OC1C       3.29150    1.863310    1.381040   5.0233   64.15 -0.2589  0.0541  0.3130   923.8426  0.143138 -401.064309 -401.056584 -401.055639 -401.096178  29.057 -1640.919092 -1651.180119 -1660.663035 -1526.910747
7959      gdb_7960                  CC1OC(=N)CC1O       3.52496    1.742560    1.325970   2.6938   65.52 -0.2559  0.0294  0.2854   936.6266  0.142469 -401.022906 -401.014996 -401.014051 -401.055073  29.633 -1614.938337 -1625.083275 -1634.566191 -1501.116990
7960      gdb_7961                  CC1OC(=N)OC1C       3.34642    1.890280    1.394210   4.5723   65.59 -0.2499  0.0581  0.3080   921.4093  0.142490 -401.034000 -401.026249 -401.025305 -401.066031  28.964 -1621.899922 -1632.144634 -1641.628177 -1507.993233
7961      gdb_7962                  CC1OC(=O)CC1O       3.54370    1.744600    1.328550   4.1187   60.44 -0.2610  0.0132  0.2742   916.7746  0.130295 -420.925202 -420.917447 -420.916503 -420.957276  28.686 -1565.899136 -1575.252785 -1584.143333 -1458.756995
7962      gdb_7963                  CC1OC(=O)OC1C       3.36395    1.896400    1.392340   5.3549   60.51 -0.2857  0.0438  0.3295   903.3280  0.130583 -420.942375 -420.934816 -420.933871 -420.974300  27.798 -1576.675348 -1586.151989 -1595.041909 -1469.439708
7963      gdb_7964                  OC1CC(=O)CC1O       3.53078    1.702560    1.351960   3.3014   60.31 -0.2416 -0.0184  0.2232   907.8892  0.130001 -420.904476 -420.896790 -420.895846 -420.936509  29.073 -1552.893385 -1562.290332 -1571.180880 -1445.725515
7964      gdb_7965                CC1=C(C)CC(O)C1       2.82274    1.759900    1.271630   1.8190   78.16 -0.2251  0.0299  0.2550  1038.9425  0.176361 -349.032624 -349.023863 -349.022918 -349.065496  33.017 -1905.973874 -1918.251715 -1929.513619 -1773.102608
7965      gdb_7966                CC1CC(C)=C(C)C1       3.17431    1.548160    1.097760   0.1439   85.76 -0.2145  0.0390  0.2534  1166.2272  0.199680 -313.107591 -313.098416 -313.097472 -313.140908  34.435 -2089.349574 -2103.145359 -2115.593883 -1943.642612
7966      gdb_7967               CC1=CC(=O)C(O)C1       3.76144    1.649910    1.197870   3.7679   68.96 -0.2417 -0.0485  0.1932   984.6653  0.130106 -383.783498 -383.775755 -383.774811 -383.815613  28.657 -1613.654454 -1623.016260 -1631.906808 -1506.794064
7967      gdb_7968                 CC1CC(C)=CC1=O       3.48341    1.646640    1.190880   3.9776   76.02 -0.2298 -0.0366  0.1932  1034.7519  0.153381 -347.860285 -347.852060 -347.851115 -347.893104  30.242 -1798.172220 -1809.009301 -1819.085213 -1678.638658
7968      gdb_7969                 CC1CC(N)=CC1=O       3.52051    1.691550    1.211540   5.8174   73.80 -0.2149 -0.0083  0.2066   990.7447  0.142953 -363.919276 -363.911268 -363.910323 -363.951610  30.179 -1686.585432 -1696.669502 -1706.152418 -1573.124902
7969      gdb_7970               CC1=CC(=O)N(C1)C       3.88544    1.653520    1.185630   4.4373   72.86 -0.2322 -0.0208  0.2114  1013.1957  0.142200 -363.922029 -363.913821 -363.912877 -363.954641  29.349 -1688.312964 -1698.271532 -1707.755076 -1575.026882
7970      gdb_7971                 CN1CC(=CC1=O)N       3.91636    1.696470    1.202600   5.6511   70.18 -0.2143  0.0003  0.2146   971.4451  0.131535 -379.975008 -379.966996 -379.966052 -380.007485  29.223 -1572.953592 -1582.145972 -1591.036519 -1465.960170
7971      gdb_7972               NC1=CC(=O)C(O)C1       3.81409    1.696670    1.219520   5.8658   66.79 -0.2266 -0.0187  0.2078   939.9909  0.119699 -399.844282 -399.836723 -399.835779 -399.876006  28.567 -1503.192789 -1511.780878 -1520.078429 -1402.464417
7972      gdb_7973                CC1=CC(O)C(O)C1       3.56347    1.600100    1.243140   2.8901   69.92 -0.2497  0.0042  0.2539  1004.6735  0.153812 -384.955951 -384.947845 -384.946901 -384.988229  30.954 -1721.527643 -1732.438770 -1742.515309 -1601.398575
7973      gdb_7974                  CC1C=C(C)CC1O       3.28742    1.619960    1.273490   1.6530   77.45 -0.2343  0.0241  0.2584  1042.4093  0.176677 -349.027490 -349.018919 -349.017975 -349.060027  32.748 -1902.752243 -1915.149310 -1926.411842 -1769.670761
7974      gdb_7975                  CC1CC(C)=CC1C       3.23054    1.574990    1.197990   0.2404   84.36 -0.2247  0.0338  0.2585  1112.4994  0.200129 -313.100464 -313.091553 -313.090609 -313.133311  34.125 -2084.877317 -2098.838765 -2111.287288 -1938.875426
7975      gdb_7976                  CC1CC(C)=CC1O       3.34739    1.592920    1.214950   2.0091   77.19 -0.2404  0.0168  0.2572  1062.7587  0.176749 -349.028156 -349.019466 -349.018522 -349.060957  32.857 -1903.170164 -1915.492558 -1926.755089 -1770.254345
7976      gdb_7977                  CC1OC(C)=NC1C       3.26503    1.781530    1.302310   1.3529   72.46 -0.2373  0.0319  0.2692  1004.7005  0.165035 -365.102307 -365.093699 -365.092755 -365.135536  31.534 -1801.096412 -1812.581082 -1823.250617 -1674.826541
7977      gdb_7978                  CC1OC(N)=NC1C       3.30224    1.829200    1.330300   1.5771   68.94 -0.2189  0.0590  0.2779   963.2006  0.154768 -381.158262 -381.150079 -381.149135 -381.190627  31.002 -1687.604507 -1698.466688 -1708.543227 -1567.169842
7978      gdb_7979                CC1CC(=O)C(C)O1       2.81961    1.956480    1.465930   1.7902   67.58 -0.2440 -0.0248  0.2192   928.1301  0.152609 -384.974642 -384.966397 -384.965453 -385.007501  30.436 -1733.256414 -1744.080317 -1754.156856 -1613.491929
7979      gdb_7980                CC1CC(C)C(=N)O1       2.81413    1.933410    1.458310   3.1047   72.14 -0.2508  0.0323  0.2831   950.4969  0.166313 -365.099498 -365.091291 -365.090347 -365.132255  30.661 -1799.333739 -1811.070040 -1821.739576 -1672.767684
7980      gdb_7981                CC1CC(C)C(=O)C1       3.36485    1.569440    1.149180   2.7732   75.02 -0.2335 -0.0117  0.2218  1086.7571  0.176666 -349.054775 -349.046294 -349.045350 -349.087607  31.956 -1919.873826 -1932.327369 -1943.589901 -1786.977460
7981      gdb_7982                CC1CC(C)C(=O)N1       3.34317    1.663010    1.209010   3.7584   72.24 -0.2355  0.0373  0.2727  1037.4668  0.166365 -365.127497 -365.119206 -365.118262 -365.160086  31.111 -1816.903364 -1828.586954 -1839.256489 -1690.231887
7982      gdb_7983                CC1CC(C)C(=O)O1       3.40127    1.709630    1.238550   4.2328   67.97 -0.2604  0.0170  0.2774  1006.9419  0.153909 -385.005950 -384.997900 -384.996956 -385.038359  29.826 -1752.902466 -1763.848733 -1773.925272 -1632.855602
7983      gdb_7984                CC1CC(N)C(=O)O1       3.43393    1.725460    1.246910   3.3158   64.25 -0.2420  0.0117  0.2537   978.6188  0.143212 -401.048349 -401.040413 -401.039469 -401.080613  29.343 -1630.904049 -1641.032671 -1650.516215 -1517.143570
7984      gdb_7985                CC1CC(O)C(=N)O1       3.55123    1.719760    1.256340   2.8907   65.76 -0.2660  0.0212  0.2871   970.1869  0.142743 -401.027851 -401.020106 -401.019162 -401.059835  29.282 -1618.041369 -1628.289846 -1637.773390 -1504.105188
7985      gdb_7986                CC1CC(O)C(=O)C1       3.56737    1.584490    1.177600   2.8228   67.74 -0.2500 -0.0269  0.2231  1026.7457  0.153445 -384.978438 -384.970437 -384.969493 -385.010720  30.348 -1735.638438 -1746.615453 -1756.691993 -1615.511880
7986      gdb_7987                CC1CC(O)C(=O)N1       3.51952    1.683490    1.238080   3.9335   64.97 -0.2492  0.0259  0.2750   979.1746  0.143141 -401.051579 -401.043750 -401.042806 -401.083671  29.532 -1632.930903 -1643.126669 -1652.610212 -1519.062492
7987      gdb_7988                CC1CC(O)C(=O)O1       3.56484    1.731450    1.263980   3.4661   60.83 -0.2706  0.0037  0.2743   950.8079  0.130547 -420.928348 -420.920722 -420.919778 -420.960281  28.343 -1567.873280 -1577.307877 -1586.198425 -1460.642659
7988      gdb_7989                  CC1CC(O)CC1=O       3.40289    1.591310    1.159720   2.2125   67.78 -0.2368 -0.0167  0.2202  1031.2008  0.153179 -384.977578 -384.969370 -384.968425 -385.010195  30.739 -1735.098781 -1745.945901 -1756.021813 -1615.182438
7989      gdb_7990                CC1CN(C)C(=O)C1       3.61741    1.613540    1.172750   3.6886   72.89 -0.2330  0.0379  0.2709  1050.4607  0.166298 -365.121650 -365.113260 -365.112316 -365.154406  30.659 -1813.234319 -1824.855785 -1835.525321 -1686.667636
7990      gdb_7991                CC1CN(C)C(=O)N1       3.26386    1.855770    1.365780   3.9038   68.94 -0.2306  0.0624  0.2930   951.0907  0.155409 -381.180141 -381.171998 -381.171054 -381.212526  29.900 -1701.333776 -1712.221057 -1722.297597 -1580.911662
7991      gdb_7992                CC1CN(C)C(=O)O1       3.66600    1.754130    1.260860   4.7863   65.42 -0.2449  0.0569  0.3018   973.1491  0.142759 -401.060645 -401.052571 -401.051627 -401.093275  28.781 -1638.619899 -1648.661926 -1658.145469 -1525.089088
7992      gdb_7993                  CC1CN(C)CC1=O       2.77725    1.943790    1.478910   2.1869   70.70 -0.2077 -0.0185  0.1892   938.4014  0.165279 -365.077596 -365.069227 -365.068283 -365.110569  30.890 -1785.590037 -1797.224682 -1807.894217 -1659.159524
7993      gdb_7994                CC1OC(C)C(=N)O1       3.34993    1.857280    1.309030   1.9482   66.15 -0.2665  0.0239  0.2904   955.7235  0.141793 -401.030879 -401.022910 -401.021966 -401.063237  29.308 -1619.941466 -1630.049381 -1639.532925 -1506.239973
7994      gdb_7995                CC1OC(C)C(=O)O1       3.35615    1.869140    1.322380   2.9183   61.28 -0.2676  0.0056  0.2732   934.4691  0.129549 -420.932076 -420.924227 -420.923282 -420.964408  28.379 -1570.212633 -1579.507296 -1588.397216 -1463.232389
7995      gdb_7996                CN1CC(O)C(=O)C1       2.86503    2.028310    1.578900   1.0350   63.82 -0.2137 -0.0333  0.1804   869.0119  0.141936 -401.000635 -400.992685 -400.991741 -401.033397  29.382 -1600.963084 -1611.082922 -1620.566465 -1487.515105
7996      gdb_7997                  CN1CC(O)CC1=O       3.17263    1.850290    1.367720   3.2876   65.59 -0.2360  0.0364  0.2724   930.0245  0.142831 -401.044455 -401.036412 -401.035468 -401.076939  29.256 -1628.460529 -1638.522008 -1648.005551 -1514.838101
7997      gdb_7998                OC1CC(O)C(=O)C1       3.60651    1.606870    1.189880   3.1877   60.64 -0.2523 -0.0310  0.2212   971.8946  0.129755 -420.900450 -420.892661 -420.891717 -420.932633  29.233 -1550.367034 -1559.699347 -1568.589895 -1443.293290
7998      gdb_7999                  CC1=CC(O)CC1O       3.23058    1.609180    1.183660   1.4192   70.15 -0.2484  0.0095  0.2579  1030.2609  0.153204 -384.952817 -384.944358 -384.943413 -384.985672  31.648 -1719.561030 -1730.250646 -1740.326558 -1599.794035
7999      gdb_8000                CC1CC(C)C(C)=C1       3.08943    1.589530    1.158870   0.3106   85.04 -0.2244  0.0337  0.2581  1133.7956  0.199929 -313.102562 -313.093549 -313.092605 -313.135703  34.209 -2086.193831 -2100.091273 -2112.539796 -1940.376427
8000      gdb_8001                CC1CC(O)C(C)=C1       3.18158    1.599410    1.176340   1.3893   77.67 -0.2360  0.0227  0.2588  1082.9404  0.176551 -349.028396 -349.019632 -349.018688 -349.061493  32.928 -1903.320766 -1915.596724 -1926.859256 -1770.590690
8001      gdb_8002                  CC1CC(O)C=C1C       3.11824    1.604160    1.171240   2.0357   77.38 -0.2356  0.0198  0.2554  1078.8479  0.176581 -349.027551 -349.018819 -349.017875 -349.060590  32.930 -1902.790521 -1915.086559 -1926.349091 -1770.024049
8002      gdb_8003                CC1OC(C)C(C)=C1       3.05996    1.745070    1.281480   1.5606   78.16 -0.2253  0.0243  0.2496  1039.7917  0.175717 -349.028927 -349.020107 -349.019163 -349.062025  32.787 -1903.653973 -1915.894791 -1927.157323 -1770.924524
8003      gdb_8004                 CC1CC(C)C(C)C1       3.06025    1.518270    1.165860   0.2039   84.66 -0.2943  0.0774  0.3716  1161.1607  0.224231 -314.301013 -314.291881 -314.290936 -314.334697  35.327 -2210.381000 -2225.980873 -2239.614762 -2051.533371
8004      gdb_8005                 CC1CC(C)C(C)O1       3.13979    1.627860    1.266550   1.4360   78.07 -0.2370  0.0813  0.3183  1075.3461  0.200077 -350.230344 -350.221418 -350.220474 -350.263568  33.944 -2029.702333 -2043.653741 -2056.102264 -1883.680989
8005      gdb_8006                 CC1CC(C)C(O)C1       3.04789    1.640960    1.397910   1.3484   77.42 -0.2589  0.0679  0.3268  1031.5671  0.200746 -350.228763 -350.219874 -350.218929 -350.262005  34.062 -2028.710242 -2042.684867 -2055.132763 -1882.700192
8006      gdb_8007                 CC1CC(O)C(C)O1       2.90193    1.839220    1.532130   2.5390   70.99 -0.2372  0.0657  0.3029   951.5092  0.176480 -386.155584 -386.146924 -386.145980 -386.188475  32.649 -1846.456528 -1858.797120 -1870.059651 -1713.341161
8007      gdb_8008                 CC1CC(O)C(O)C1       3.35542    1.543230    1.206050   0.7890   70.36 -0.2515  0.0653  0.3168  1053.7872  0.177552 -386.156307 -386.147700 -386.146755 -386.189789  32.474 -1846.910217 -1859.284067 -1870.545971 -1714.165708
8008      gdb_8009                   CC1CC(O)CC1C       2.85655    1.699370    1.425270   1.4153   77.10 -0.2563  0.0735  0.3298  1015.4536  0.200852 -350.225669 -350.216868 -350.215924 -350.258583  34.031 -2026.768729 -2040.798575 -2053.247099 -1880.552857
8009      gdb_8010                   CC1CC(O)CC1O       2.85997    1.841050    1.582920   2.5068   70.09 -0.2477  0.0616  0.3094   929.7594  0.178193 -386.157771 -386.149667 -386.148723 -386.189936  31.880 -1847.828890 -1860.518377 -1871.780908 -1714.257952
8010      gdb_8011                 CC1OC(C)C(C)O1       3.11383    1.778040    1.355100   1.0565   71.29 -0.2486  0.0883  0.3368  1002.3124  0.175998 -386.162313 -386.153602 -386.152657 -386.195467  32.390 -1850.679036 -1862.987625 -1874.249529 -1717.728704
8011      gdb_8012                 OC1CC(O)C(O)C1       2.99746    1.832640    1.599610   2.7062   62.62 -0.2486  0.0448  0.2934   881.5273  0.154758 -422.082871 -422.075049 -422.074104 -422.114719  30.743 -1664.495233 -1675.583944 -1685.659856 -1543.840312
8012      gdb_8013                CC12CC(=O)C1CO2       3.56180    1.925210    1.541100   2.2543   64.74 -0.2459 -0.0282  0.2177   852.2667  0.129125 -383.729194 -383.721861 -383.720916 -383.760771  27.676 -1579.578205 -1589.197290 -1598.087210 -1472.380215
8013      gdb_8014                CC12CCC1C(=N)O2       3.28782    2.092490    1.578680   2.9839   69.51 -0.2553  0.0284  0.2836   858.9368  0.142564 -363.858705 -363.851457 -363.850513 -363.889979  28.034 -1648.576585 -1659.137561 -1668.621105 -1534.450895
8014      gdb_8015                CC12CCC1C(=O)C2       3.25513    1.930640    1.508430   3.0194   71.74 -0.2352 -0.0176  0.2176   897.6367  0.153193 -347.805109 -347.797511 -347.796567 -347.837108  29.184 -1763.548784 -1774.779312 -1784.855852 -1643.500664
8015      gdb_8016                CC12CCC1C(=O)N2       3.35583    2.006270    1.543650   3.8927   68.46 -0.2392  0.0303  0.2696   866.0097  0.142725 -363.879023 -363.871691 -363.870747 -363.910351  28.341 -1661.326312 -1671.834578 -1681.318122 -1547.234509
8016      gdb_8017                CC12CCC1C(=O)O2       3.30335    2.105510    1.585340   4.3314   64.25 -0.2667  0.0109  0.2777   838.7803  0.130596 -383.763159 -383.756079 -383.755135 -383.794322  26.987 -1600.891548 -1610.669393 -1619.559941 -1493.433769
8017      gdb_8018                CC12CCN1C(=O)C2       3.45411    2.043000    1.595410   3.7854   68.13 -0.2376 -0.0008  0.2367   848.3384  0.142373 -363.861603 -363.854349 -363.853405 -363.892844  27.951 -1650.395106 -1660.952317 -1670.435861 -1536.248709
8018      gdb_8019                CC12CNC1C(=N)O2       3.34937    2.120670    1.581170   3.8313   66.08 -0.2345  0.0194  0.2539   839.1073  0.130992 -379.890505 -379.883323 -379.882378 -379.921699  27.502 -1519.927199 -1529.640411 -1538.530331 -1412.128683
8019      gdb_8020                CC12CNC1C(=O)O2       3.37141    2.132020    1.587430   5.1998   60.75 -0.2383  0.0028  0.2411   819.0905  0.119033 -399.794340 -399.787329 -399.786385 -399.825415  26.462 -1471.853735 -1480.785698 -1489.083250 -1370.718109
8020      gdb_8021                CC12COC1C(=N)N2       3.48298    2.039030    1.557450   4.2406   66.95 -0.2337  0.0165  0.2502   846.0524  0.130780 -379.887032 -379.879804 -379.878860 -379.918203  27.690 -1517.747861 -1527.432207 -1536.322755 -1409.934912
8021      gdb_8022                CC12COC1C(=N)O2       3.40415    2.139170    1.595120   3.5145   62.67 -0.2595  0.0036  0.2631   819.7325  0.118617 -399.771385 -399.764411 -399.763467 -399.802424  26.340 -1457.449266 -1466.404447 -1474.701998 -1356.291050
8022      gdb_8023                CC12COC1C(=O)C2       3.38789    1.972370    1.533090   3.8424   64.74 -0.2341 -0.0350  0.1992   855.9756  0.129437 -383.719945 -383.712624 -383.711680 -383.751540  27.471 -1573.774374 -1583.400990 -1592.291537 -1466.587679
8023      gdb_8024                CC12COC1C(=O)N2       3.48520    2.048530    1.558550   4.6781   61.57 -0.2379  0.0083  0.2462   827.2463  0.118784 -399.792159 -399.785086 -399.784142 -399.823262  26.679 -1470.485138 -1479.378195 -1487.675747 -1369.367083
8024      gdb_8025                CC12COC1C(=O)O2       3.42365    2.149750    1.601150   4.4305   57.36 -0.2603 -0.0138  0.2466   800.1754  0.106631 -419.674161 -419.667347 -419.666403 -419.705106  25.321 -1408.711269 -1416.878299 -1424.582854 -1314.231632
8025      gdb_8026                OC12CCC1C(=O)C2       3.34570    1.960150    1.531690   3.3263   64.60 -0.2383 -0.0204  0.2179   849.8023  0.129410 -383.729868 -383.722493 -383.721548 -383.761628  28.154 -1580.001146 -1589.593876 -1598.483796 -1472.917990
8026      gdb_8027                OC12CNC1C(=O)C2       3.40644    1.991090    1.546590   3.5705   61.16 -0.2245 -0.0229  0.2015   827.0839  0.117987 -399.763364 -399.756080 -399.755136 -399.794824  27.611 -1452.416016 -1461.176669 -1469.474221 -1351.521982
8027      gdb_8028                OC12COC1C(=O)C2       3.47625    2.007580    1.558160   4.0112   57.72 -0.2391 -0.0391  0.2001   807.8638  0.105516 -419.642521 -419.635389 -419.634445 -419.673957  26.482 -1388.856885 -1396.824366 -1404.528922 -1294.685354
8028      gdb_8029                 CC12CC(O)C1CO2       3.53511    1.894020    1.542060   1.1740   66.89 -0.2442  0.0659  0.3100   880.2009  0.153093 -384.908087 -384.900251 -384.899307 -384.940647  29.802 -1691.492553 -1702.573107 -1712.649646 -1571.540442
8029      gdb_8030                 CC12CCC1C(O)C2       3.28864    1.860100    1.477580   1.3557   74.42 -0.2467  0.0737  0.3205   935.2326  0.177050 -348.982143 -348.974102 -348.973158 -349.014187  31.422 -1874.296592 -1887.026240 -1898.288771 -1740.905749
8030      gdb_8031                 CC12COC1C(O)C2       3.43870    1.893850    1.502100   3.0439   67.54 -0.2393  0.0589  0.2981   894.5820  0.153093 -384.900171 -384.892313 -384.891368 -384.932218  29.721 -1686.525191 -1697.591940 -1707.667852 -1566.251169
8031      gdb_8032                 CC1CC2(C)CCC12       3.19910    1.814420    1.442640   0.1566   81.65 -0.2550  0.0836  0.3387   994.0922  0.200588 -313.056139 -313.047857 -313.046913 -313.088370  32.632 -2057.062981 -2071.419132 -2083.867655 -1910.674544
8032      gdb_8033                 CC1CC2(C)COC12       3.39674    1.874340    1.493790   1.7694   74.56 -0.2386  0.0723  0.3109   939.1463  0.176844 -348.980800 -348.972759 -348.971815 -349.012874  30.858 -1873.453847 -1886.183495 -1897.446026 -1740.081829
8033      gdb_8034                 CC1CC2(C)OCC12       3.46432    1.837080    1.494440   1.7188   74.42 -0.2353  0.0796  0.3148   941.0832  0.176641 -348.982744 -348.974665 -348.973721 -349.015069  31.048 -1874.673725 -1887.379527 -1898.642059 -1741.459212
8034      gdb_8035                 CC1CC2(O)CCC12       3.26591    1.841340    1.462420   1.1851   74.38 -0.2429  0.0785  0.3213   945.5003  0.176754 -348.982303 -348.974199 -348.973254 -349.014398  31.665 -1874.396993 -1887.087108 -1898.349012 -1741.038153
8035      gdb_8036                 CC1CC2(O)COC12       3.48827    1.906820    1.511390   2.3670   67.20 -0.2411  0.0600  0.3012   888.6463  0.153199 -384.905838 -384.898079 -384.897135 -384.937709  29.725 -1690.081285 -1701.210157 -1711.286696 -1569.696821
8036      gdb_8037                 CC1OC2(C)CCC12       3.21863    1.977210    1.543290   1.5145   74.54 -0.2336  0.0833  0.3169   924.7188  0.176493 -348.987775 -348.979719 -348.978775 -349.019897  31.196 -1877.830723 -1890.550958 -1901.813489 -1744.488825
8037      gdb_8038                 CC1OC2(C)COC12       3.40336    2.031750    1.579710   1.3422   67.59 -0.2414  0.0627  0.3042   876.5899  0.152706 -384.909667 -384.901893 -384.900949 -384.941409  29.449 -1692.484017 -1703.603476 -1713.680016 -1572.018604
8038      gdb_8039                 CN1CC2(C)OCC12       3.41790    1.879000    1.501000   2.0660   72.20 -0.2095  0.0764  0.2859   924.1666  0.164530 -365.015739 -365.007738 -365.006793 -365.047745  30.283 -1746.774213 -1758.639781 -1769.308689 -1619.736898
8039      gdb_8040                 CN1CC2(O)CCC12       3.26893    1.895610    1.494760   0.9344   72.28 -0.2068  0.0721  0.2789   921.7915  0.164728 -365.016760 -365.008678 -365.007734 -365.048872  30.822 -1747.414900 -1759.229639 -1769.899175 -1620.444101
8040      gdb_8041                 OC1CC2(O)CCC12       3.31781    1.870360    1.480970   2.1803   66.85 -0.2491  0.0654  0.3145   893.0190  0.153202 -384.907928 -384.900089 -384.899145 -384.939766  30.466 -1691.392779 -1702.471450 -1712.547990 -1570.987607
8041      gdb_8042                 OC1CC2(O)COC12       3.49534    1.931220    1.526130   3.4739   60.42 -0.2410  0.0513  0.2923   845.2374  0.129274 -420.823795 -420.816109 -420.815164 -420.855752  28.727 -1502.265331 -1511.662278 -1520.552198 -1395.049771
8042      gdb_8043                CC12CC(C1)C2C#C       3.39199    1.816790    1.486020   0.6866   78.89 -0.2510  0.0460  0.2970   918.2014  0.153330 -310.593413 -310.585842 -310.584898 -310.624793  29.983 -1767.383491 -1778.631590 -1788.708129 -1647.202967
8043      gdb_8044                CC12CC(C1)C2C#N       3.39443    1.842360    1.502960   4.1177   73.31 -0.2995  0.0255  0.3251   890.8252  0.143151 -326.702028 -326.694826 -326.693882 -326.733232  27.850 -1686.936210 -1697.526679 -1707.010223 -1573.022618
8044      gdb_8045                CC12CC(N1)C2C#N       3.50472    1.856850    1.518240   5.4159   70.08 -0.2539  0.0252  0.2791   870.1023  0.131502 -342.734867 -342.727733 -342.726789 -342.766043  27.244 -1558.938806 -1568.682766 -1577.573314 -1451.385019
8045      gdb_8046                CC12CC(O1)C2C#C       3.58485    1.849950    1.520470   1.8970   71.49 -0.2397  0.0391  0.2788   875.8919  0.128436 -346.506555 -346.499036 -346.498092 -346.537967  29.077 -1576.546081 -1586.049078 -1594.939625 -1469.500576
8046      gdb_8047                CC12CC(O1)C2C#N       3.59111    1.879320    1.539030   4.8821   66.10 -0.2604  0.0172  0.2776   848.3085  0.118193 -362.614062 -362.606917 -362.605973 -362.645275  26.975 -1495.403520 -1504.252025 -1512.549576 -1394.610515
8047      gdb_8048                CC12CN(C1)C2C#C       3.42956    1.853620    1.495470   2.0585   75.31 -0.2303  0.0255  0.2557   897.3976  0.141603 -326.615703 -326.608223 -326.607279 -326.647060  29.215 -1632.766495 -1643.182517 -1652.666061 -1518.948913
8048      gdb_8049                CC12CN(C1)C2C#N       3.43245    1.879420    1.512430   4.4866   69.73 -0.2526  0.0035  0.2561   870.5622  0.131318 -342.721952 -342.714827 -342.713883 -342.753136  27.153 -1550.834528 -1560.584135 -1569.474683 -1443.285760
8049      gdb_8050                NC12CN(C1)C2C#N       3.54112    1.885540    1.529680   4.4353   66.27 -0.2557  0.0024  0.2582   843.4340  0.120429 -358.769334 -358.762347 -358.761403 -358.800367  26.774 -1431.962988 -1440.910011 -1449.207563 -1330.696840
8050      gdb_8051                OC12CC(C1)C2C#C       3.54835    1.821760    1.510660   1.7942   71.39 -0.2523  0.0469  0.2991   873.4813  0.129708 -346.519286 -346.511968 -346.511024 -346.550453  28.838 -1584.534899 -1594.164024 -1603.054572 -1477.335654
8051      gdb_8052                OC12CC(C1)C2C#N       3.54982    1.851590    1.531280   4.9379   65.92 -0.2821  0.0260  0.3081   845.0877  0.119468 -362.627443 -362.620474 -362.619529 -362.658470  26.728 -1503.800218 -1512.759164 -1521.056088 -1402.890496
8052      gdb_8053                OC12CN(C1)C2C#C       3.58852    1.859210    1.521760   2.0032   68.20 -0.2474  0.0240  0.2713   851.9070  0.118001 -362.544139 -362.536919 -362.535975 -362.575272  28.026 -1451.526208 -1460.327650 -1468.625201 -1350.683002
8053      gdb_8054                OC12CN(C1)C2C#N       3.59052    1.889320    1.542400   4.9857   62.71 -0.2714  0.0016  0.2730   824.1169  0.107675 -378.649730 -378.642856 -378.641912 -378.680703  25.975 -1369.181340 -1377.310719 -1385.015274 -1274.615106
8054      gdb_8055                CC12CC(C1)C2C=O       3.34960    1.816920    1.523460   2.6558   73.20 -0.2442 -0.0262  0.2180   903.6460  0.153364 -347.767548 -347.760006 -347.759062 -347.799317  28.726 -1739.978918 -1751.244587 -1761.321127 -1619.786472
8055      gdb_8056                CC12CC(C1)N2C=O       3.56008    1.814740    1.495360   4.1859   70.64 -0.2326  0.0153  0.2480   891.6080  0.141939 -363.821522 -363.814159 -363.813215 -363.853003  27.977 -1625.243917 -1635.732730 -1645.216274 -1511.248122
8056      gdb_8057                CC12CC(O1)C2C=O       3.53861    1.696830    1.430030   2.9536   66.09 -0.2342 -0.0289  0.2052   907.6161  0.128622 -383.684576 -383.677094 -383.676150 -383.716406  27.933 -1551.580008 -1561.105595 -1569.996143 -1444.540778
8057      gdb_8058                CC12CN(C1)C2C=O       3.39838    1.852240    1.540570   3.7599   69.70 -0.2374 -0.0353  0.2021   881.8333  0.141652 -363.788925 -363.781509 -363.780565 -363.820556  27.968 -1604.789007 -1615.244562 -1624.728105 -1490.887338
8058      gdb_8059                OC12CC(C1)C2C=O       3.46788    1.843140    1.553120   2.8481   65.56 -0.2447 -0.0257  0.2189   854.6095  0.129804 -383.694546 -383.687257 -383.686313 -383.726124  27.553 -1557.836273 -1567.482969 -1576.373517 -1450.638911
8059      gdb_8060                OC12CN(C1)C2C=O       3.51426    1.880490    1.572510   3.5399   62.39 -0.2529 -0.0355  0.2174   832.3152  0.118094 -399.718288 -399.711135 -399.710191 -399.749697  26.760 -1424.130420 -1432.973277 -1441.270829 -1323.204383
8060      gdb_8061                 CC12CC(C1)C2CO       3.11317    1.775310    1.416530   1.2681   75.88 -0.2618  0.0733  0.3352   968.1866  0.177309 -348.952240 -348.944127 -348.943183 -348.984593  31.231 -1855.532190 -1868.216657 -1879.479189 -1722.335247
8061      gdb_8062                 CC12CC(O1)C2CO       3.60981    1.569690    1.336890   1.6009   68.13 -0.2348  0.0683  0.3030   977.5789  0.152605 -384.870540 -384.862500 -384.861555 -384.902861  30.357 -1667.931472 -1678.884014 -1688.959926 -1547.829387
8062      gdb_8063                 CC12CN(C1)C2CO       3.59867    1.589680    1.351880   2.8358   71.83 -0.2360  0.0671  0.3031   983.6423  0.166171 -364.979117 -364.971278 -364.970334 -365.011301  30.100 -1723.793578 -1735.760803 -1746.430338 -1596.867960
8063      gdb_8064                 CCC1C2CC1(C)C2       3.35170    1.528270    1.303000   0.2507   82.97 -0.2821  0.0950  0.3771  1078.8266  0.200588 -313.032156 -313.023767 -313.022823 -313.064862  32.583 -2042.013432 -2056.302440 -2068.750963 -1895.923062
8064      gdb_8065                 CCC1C2CC1(C)O2       3.59141    1.491250    1.302740   1.9562   75.38 -0.2288  0.0855  0.3143  1050.1592  0.175899 -348.947990 -348.939674 -348.938729 -348.980705  31.660 -1852.865277 -1865.422360 -1876.684264 -1719.895492
8065      gdb_8066                 CCC1C2CC1(O)C2       3.44546    1.546230    1.324250   1.1660   75.44 -0.2567  0.0809  0.3376  1028.7554  0.177151 -348.959701 -348.951621 -348.950677 -348.992118  31.378 -1860.214035 -1872.919210 -1884.181741 -1727.057253
8066      gdb_8067                 CCC1N2CC1(O)C2       3.55573    1.586170    1.349420   1.5352   72.09 -0.2402  0.0702  0.3104   996.2395  0.165610 -364.987751 -364.979786 -364.978842 -365.020064  30.548 -1729.211491 -1741.099649 -1751.769185 -1602.366822
8067      gdb_8068                 COC1C2CC1(C)C2       3.41179    1.684440    1.410130   0.8400   76.29 -0.2477  0.0991  0.3468   989.6966  0.176707 -348.952387 -348.944243 -348.943298 -348.984766  30.928 -1855.624434 -1868.289448 -1879.551352 -1722.443807
8068      gdb_8069                 COC1C2CC1(C)O2       3.65138    1.630190    1.404360   1.5731   68.93 -0.2336  0.0797  0.3133   964.4336  0.151933 -384.866965 -384.858857 -384.857913 -384.899483  30.018 -1665.688128 -1676.597999 -1686.674539 -1545.709662
8069      gdb_8070                 COC1C2CC1(O)C2       3.55823    1.680030    1.424190   1.7307   68.57 -0.2510  0.0849  0.3359   944.4341  0.153323 -384.879764 -384.871963 -384.871019 -384.911817  29.669 -1673.719615 -1684.822132 -1694.898671 -1553.449358
8070      gdb_8071                 OCC1C2CC1(O)C2       3.27486    1.822850    1.470550   3.0279   67.89 -0.2525  0.0658  0.3183   907.3308  0.154455 -384.881947 -384.874396 -384.873451 -384.913624  29.618 -1675.089467 -1686.348861 -1696.424773 -1554.583266
8071      gdb_8072                 OCC1N2CC1(O)C2       3.66368    1.609740    1.370490   3.1848   64.69 -0.2533  0.0584  0.3117   934.7646  0.142644 -400.908589 -400.901046 -400.900102 -400.940504  28.911 -1543.203391 -1553.578625 -1563.062168 -1429.223911
8072      gdb_8073                CC12CC(C1)C=CC2       3.49020    2.165980    1.716800   0.2122   78.94 -0.2298  0.0251  0.2549   850.9174  0.179287 -311.875552 -311.868658 -311.867714 -311.905859  29.015 -1944.085633 -1957.535661 -1968.798192 -1809.860830
8073      gdb_8074                CC12CC(C1)N=CO2       3.72813    2.318910    1.852110   2.1972   67.35 -0.2459  0.0203  0.2662   769.1234  0.144132 -363.867396 -363.860916 -363.859972 -363.897469  26.421 -1654.030265 -1665.073169 -1674.556712 -1539.150938
8074      gdb_8075                CC12CC(O1)C=CC2       3.66028    2.242970    1.781850   1.6301   71.43 -0.2314  0.0102  0.2416   804.1798  0.154990 -347.799616 -347.792863 -347.791919 -347.829900  27.756 -1760.101877 -1771.862650 -1781.939190 -1638.977579
8075      gdb_8076                OC12CC(C1)C=CC2       3.54361    2.217670    1.749860   1.2584   71.67 -0.2350  0.0197  0.2548   801.6191  0.155735 -347.803636 -347.797014 -347.796070 -347.833719  27.850 -1762.624463 -1774.467440 -1784.543980 -1641.374036
8076      gdb_8077                CC12CC(C1)CC=C2       3.52190    2.135780    1.705000   0.1782   79.27 -0.2294  0.0245  0.2540   858.1035  0.179164 -311.875380 -311.868437 -311.867493 -311.905747  29.106 -1943.977701 -1957.396981 -1968.659513 -1809.790549
8077      gdb_8078                CC12CC(C1)OC=N2       3.78574    2.261570    1.828940   1.8188   67.43 -0.2465  0.0191  0.2656   775.4553  0.144135 -363.865648 -363.859185 -363.858241 -363.895701  26.406 -1652.933380 -1663.986951 -1673.470494 -1538.041502
8078      gdb_8079                CC12CC(CC=C1)O2       3.66215    2.227500    1.775440   1.5644   71.77 -0.2311  0.0106  0.2417   809.5861  0.154958 -347.799646 -347.792881 -347.791937 -347.829934  27.791 -1760.120702 -1771.873945 -1781.950485 -1638.998915
8079      gdb_8080                OC12CC(C1)CC=C2       3.57521    2.181310    1.735570   1.3898   71.69 -0.2327  0.0179  0.2506   808.9814  0.155528 -347.801989 -347.795317 -347.794372 -347.832125  27.985 -1761.590955 -1773.402557 -1783.478469 -1640.373787
8080      gdb_8081                OC12CN(C1)CC=C2       3.68431    2.240940    1.772250   2.0299   68.23 -0.2111  0.0102  0.2213   780.2698  0.143779 -363.827510 -363.820952 -363.820008 -363.857571  27.183 -1629.001441 -1639.995399 -1649.478943 -1514.114584
8081      gdb_8082                 CC12CC(C1)CCC2       3.29020    2.037970    1.634540   0.1006   80.89 -0.2716  0.0793  0.3509   911.2146  0.203232 -313.082120 -313.074789 -313.073844 -313.112941  30.522 -2073.366292 -2088.319204 -2100.767100 -1926.093067
8082      gdb_8083                 CC12CC(C1)CCO2       3.37564    2.170610    1.724900   1.2498   74.17 -0.2331  0.0826  0.3157   853.2340  0.179007 -349.002302 -348.995205 -348.994261 -349.032932  29.189 -1886.946546 -1900.268562 -1911.531093 -1752.668405
8083      gdb_8084                 CC12CC(C1)COC2       3.41443    2.112960    1.697810   1.3655   74.21 -0.2443  0.0833  0.3276   857.7847  0.179197 -349.000338 -348.993223 -348.992279 -349.031061  28.897 -1885.714118 -1899.024839 -1910.287371 -1751.494336
8084      gdb_8085                 CC12CC(C1)OCC2       3.47940    2.068830    1.684010   1.4464   73.99 -0.2341  0.0811  0.3152   861.5729  0.179172 -348.999305 -348.992246 -348.991302 -349.029902  29.065 -1885.065901 -1898.411763 -1909.674294 -1750.767053
8085      gdb_8086                 CC12CC(C1)OCO2       3.57067    2.212870    1.786020   1.6212   66.96 -0.2412  0.0874  0.3287   803.0027  0.155083 -384.923926 -384.917153 -384.916209 -384.954277  27.633 -1701.431668 -1713.179264 -1723.255803 -1580.093390
8086      gdb_8087                 CC12CC(CCC1)O2       3.45176    2.111000    1.702880   1.5880   73.67 -0.2321  0.0838  0.3159   861.0143  0.179170 -349.012508 -349.005392 -349.004448 -349.043184  29.167 -1893.350903 -1906.660996 -1917.923528 -1759.101627
8087      gdb_8088                 CC12CC(COC1)O2       3.58949    2.182450    1.767530   1.2981   66.99 -0.2317  0.0925  0.3242   809.0764  0.154975 -384.928284 -384.921369 -384.920425 -384.958864  27.629 -1704.166352 -1715.824842 -1725.901381 -1582.971774
8088      gdb_8089                 CC12CN(C1)CCO2       3.47712    2.219080    1.752400   0.3440   70.58 -0.2082  0.0802  0.2883   826.5159  0.167262 -365.027851 -365.020844 -365.019900 -365.058469  28.383 -1754.374602 -1766.863914 -1777.533449 -1626.466305
8089      gdb_8090                 OC12CC(C1)CCC2       3.33980    2.082050    1.662270   1.4683   73.54 -0.2502  0.0737  0.3239   861.2122  0.179662 -349.010488 -349.003413 -349.002469 -349.041099  29.390 -1892.083335 -1905.419156 -1916.681687 -1757.793271
8090      gdb_8091                 OC12CC(C1)COC2       3.46522    2.158810    1.728250   0.6847   66.90 -0.2460  0.0719  0.3178   808.4402  0.155658 -384.927113 -384.920313 -384.919369 -384.957538  27.714 -1703.431539 -1715.162192 -1725.238732 -1582.139697
8091      gdb_8092                 OC12CC(C1)OCC2       3.53348    2.112390    1.714840   1.2833   66.73 -0.2393  0.0748  0.3141   811.7608  0.155594 -384.926828 -384.920025 -384.919081 -384.957219  27.928 -1703.252699 -1714.981469 -1725.058009 -1581.939521
8092      gdb_8093                CC12CC(=O)C1C2O       2.91437    1.986420    1.504530   3.2171   66.01 -0.2369 -0.0059  0.2311   881.3504  0.129078 -383.731839 -383.724117 -383.723173 -383.763584  29.243 -1581.237966 -1590.612951 -1599.503498 -1474.145398
8093      gdb_8094                CC12NC(=O)C1C2O       3.04839    2.066240    1.545550   3.5981   61.97 -0.2453  0.0080  0.2533   846.2003  0.118153 -399.791422 -399.783908 -399.782963 -399.822863  28.362 -1470.022664 -1478.638990 -1486.935914 -1369.116706
8094      gdb_8095                CC12OC(=N)C1C2O       2.93009    2.136680    1.564720   2.9357   63.34 -0.2517  0.0141  0.2658   845.8535  0.117839 -399.769728 -399.762315 -399.761371 -399.801086  28.215 -1456.409483 -1465.089188 -1473.386739 -1355.451443
8095      gdb_8096                CC12OC(=O)C1C2O       2.95203    2.161050    1.563420   4.6562   58.36 -0.2735  0.0016  0.2752   828.1158  0.105585 -419.671037 -419.663669 -419.662725 -419.702448  27.343 -1406.750931 -1414.570321 -1422.274876 -1312.563713
8096      gdb_8097                CC1C2C(=N)OC12C       2.82125    2.124670    1.527800   3.0395   70.63 -0.2546  0.0228  0.2774   895.4827  0.141335 -363.847564 -363.839739 -363.838795 -363.879327  29.626 -1641.585507 -1651.784411 -1661.267954 -1527.766669
8097      gdb_8098                CC1C2C(=O)CC12C       2.76770    1.976410    1.461810   3.5303   73.15 -0.2354 -0.0053  0.2301   934.1030  0.152734 -347.806692 -347.798697 -347.797752 -347.838669  30.477 -1764.542130 -1775.523538 -1785.599450 -1644.480206
8098      gdb_8099                CC1C2C(=O)CC12O       2.83397    1.992880    1.471750   4.1135   66.11 -0.2359 -0.0074  0.2286   888.3792  0.128667 -383.727546 -383.719680 -383.718735 -383.759480  29.578 -1578.544070 -1587.828693 -1596.718613 -1471.570101
8099      gdb_8100                CC1C2C(=O)NC12C       2.87950    2.053280    1.498800   3.9824   69.14 -0.2405  0.0120  0.2526   898.9695  0.141622 -363.867785 -363.859932 -363.858988 -363.899564  29.732 -1654.274366 -1664.455700 -1673.939243 -1540.465569
8100      gdb_8101                CC1C2C(=O)OC12C       2.82611    2.143130    1.532600   4.4049   65.31 -0.2695  0.0047  0.2742   875.8465  0.129298 -383.751442 -383.743782 -383.742838 -383.783123  28.604 -1593.539025 -1602.952915 -1611.843463 -1486.406296
8101      gdb_8102                CC1N2C(=O)CC12C       2.89524    2.087200    1.533870   4.1795   68.81 -0.2402 -0.0057  0.2345   888.0310  0.140856 -363.856737 -363.848802 -363.847857 -363.888647  29.796 -1647.341647 -1657.471525 -1666.954441 -1533.615053
8102      gdb_8103                CN1C2C(=O)CC12C       3.00394    1.974380    1.512890   2.6937   69.84 -0.2275 -0.0178  0.2098   896.2927  0.140584 -363.837514 -363.829586 -363.828642 -363.869486  29.748 -1635.279041 -1645.413312 -1654.896855 -1521.591353
8103      gdb_8104                OC1C2C(=O)CC12O       2.99275    2.009580    1.522230   3.3471   58.50 -0.2419 -0.0114  0.2304   833.5555  0.105082 -419.652073 -419.644497 -419.643553 -419.683775  28.262 -1394.850851 -1402.539718 -1410.244274 -1300.846237
8104      gdb_8105                 CC12CC(O)C1C2O       3.26391    1.895240    1.512040   2.6644   67.68 -0.2318  0.0607  0.2925   897.7648  0.153400 -384.909825 -384.901921 -384.900977 -384.941363  30.964 -1692.583163 -1703.621047 -1713.697586 -1571.989739
8105      gdb_8106                 CC1C2C(C)CC12C       2.84227    1.829700    1.399410   0.2487   82.62 -0.2379  0.0863  0.3241  1025.4775  0.199791 -313.052401 -313.043567 -313.042623 -313.084878  34.170 -2054.717352 -2068.727118 -2081.175642 -1908.483282
8106      gdb_8107                 CC1C2C(C)CC12O       2.86505    1.866200    1.414850   1.2083   74.94 -0.2418  0.0791  0.3210   975.0763  0.176043 -348.975003 -348.966395 -348.965450 -349.007296  33.124 -1869.816178 -1882.190028 -1893.451932 -1736.581584
8107      gdb_8108                 CC1C2C(C)OC12C       2.87824    1.969020    1.479190   1.4380   75.53 -0.2265  0.0877  0.3142   961.9285  0.175608 -348.977321 -348.968748 -348.967804 -349.009580  32.713 -1871.270744 -1883.666556 -1894.929088 -1738.014815
8108      gdb_8109                 CC1C2C(O)CC12C       2.95445    1.878390    1.444190   1.4487   75.50 -0.2420  0.0740  0.3160   962.9712  0.176358 -348.980547 -348.972008 -348.971064 -349.012796  32.837 -1873.295088 -1885.712236 -1896.974767 -1740.032884
8109      gdb_8110                 CC1C2C(O)CC12O       2.98068    1.919950    1.462220   1.4280   67.87 -0.2408  0.0701  0.3109   912.1478  0.152605 -384.902748 -384.894447 -384.893502 -384.934803  31.773 -1688.142282 -1698.931044 -1709.006956 -1567.873280
8110      gdb_8111                 CC1C2N(C)CC12O       2.90701    1.946870    1.451660   2.0402   72.13 -0.1958  0.0750  0.2708   940.6711  0.163979 -365.005289 -364.996720 -364.995776 -365.037626  32.315 -1740.216744 -1751.725886 -1762.395422 -1613.387135
8111      gdb_8112               CC1CC2(C)C(O)C12       3.06328    1.845950    1.451670   1.5996   75.33 -0.2364  0.0757  0.3121   965.9186  0.176337 -348.979917 -348.971412 -348.970468 -349.012030  32.836 -1872.899757 -1885.338240 -1896.600772 -1739.552212
8112      gdb_8113               CC1CC2(O)C(O)C12       3.07633    1.886260    1.465990   1.9597   67.73 -0.2357  0.0647  0.3004   916.0931  0.152422 -384.901452 -384.893111 -384.892167 -384.933476  31.874 -1687.329030 -1698.092692 -1708.169232 -1567.040575
8113      gdb_8114               CC1OC2(C)C(O)C12       3.10074    1.979030    1.541060   1.7643   67.84 -0.2293  0.0759  0.3052   901.8545  0.152498 -384.903606 -384.895543 -384.894599 -384.935359  31.016 -1688.680685 -1699.618794 -1709.695334 -1568.222175
8114      gdb_8115                 CN1C2C(O)CC12C       3.16880    1.891260    1.489420   2.1942   72.28 -0.2256  0.0695  0.2952   926.9373  0.164254 -365.014985 -365.006523 -365.005578 -365.047244  32.101 -1746.301071 -1757.877357 -1768.546265 -1619.422516
8115      gdb_8116               CN1CC2(O)C(O)C12       3.12334    1.967160    1.509980   1.8375   64.81 -0.1971  0.0624  0.2595   880.8602  0.140739 -400.931166 -400.923043 -400.922099 -400.963000  30.802 -1557.370661 -1567.381940 -1576.865484 -1443.340353
8116      gdb_8117                 OC1C2C(O)CC12O       3.28098    1.941030    1.529630   1.9680   60.02 -0.2301  0.0565  0.2866   847.2700  0.129628 -420.831717 -420.824028 -420.823084 -420.863113  29.899 -1507.236457 -1516.631522 -1525.522070 -1399.668865
8117      gdb_8118                CC12CC(=O)CC1N2       4.10240    1.701320    1.415610   1.7890   67.91 -0.2473 -0.0247  0.2226   906.6333  0.142511 -363.878552 -363.871268 -363.870324 -363.909955  28.193 -1661.030756 -1671.569142 -1681.052685 -1546.986015
8118      gdb_8119                CC12CC(=O)CC1O2       4.23422    1.716810    1.419170   3.1729   64.27 -0.2464 -0.0193  0.2271   890.1221  0.129592 -383.764377 -383.757137 -383.756193 -383.795825  27.624 -1601.655854 -1611.333298 -1620.223845 -1494.376915
8119      gdb_8120                CC12CC1CC(=N)O2       3.90295    1.851130    1.503550   3.1311   69.39 -0.2446  0.0276  0.2722   881.6240  0.142866 -363.878529 -363.871340 -363.870396 -363.909746  28.061 -1661.016323 -1671.614323 -1681.097866 -1546.854866
8120      gdb_8121                CC12CC1CC(=O)C2       3.97899    1.685030    1.416180   2.8666   71.39 -0.2387 -0.0153  0.2234   927.0691  0.153857 -347.834530 -347.827105 -347.826160 -347.866012  29.049 -1782.010726 -1793.349813 -1803.425725 -1661.638184
8121      gdb_8122                CC12CC1CC(=O)N2       3.97430    1.766690    1.457890   3.7944   68.48 -0.2345  0.0300  0.2645   894.5069  0.143363 -363.904080 -363.896863 -363.895919 -363.935212  28.337 -1677.049805 -1687.630235 -1697.113778 -1562.835010
8122      gdb_8123                CC12CC1CC(=O)O2       3.92426    1.856920    1.505110   4.2237   64.43 -0.2665  0.0118  0.2783   862.8277  0.130696 -383.781375 -383.774362 -383.773418 -383.812412  27.100 -1612.322252 -1622.142140 -1631.032688 -1504.785407
8123      gdb_8124                CC12CC1NC(=O)C2       4.23031    1.701490    1.428440   3.6990   68.25 -0.2361  0.0286  0.2647   902.4182  0.143405 -363.902200 -363.894988 -363.894044 -363.933342  28.272 -1675.870089 -1686.453655 -1695.937199 -1561.661568
8124      gdb_8125                CC12CC1NC(=O)N2       4.24074    1.796000    1.495500   4.0064   64.51 -0.2320  0.0525  0.2845   862.0659  0.132075 -379.960231 -379.953104 -379.952160 -379.991123  27.968 -1563.680892 -1573.428617 -1582.319164 -1455.692868
8125      gdb_8126                CC12CC1NC(=O)O2       4.19039    1.880200    1.536730   4.7706   60.91 -0.2512  0.0477  0.2989   833.4568  0.119484 -399.838777 -399.831861 -399.830917 -399.869612  26.660 -1499.738352 -1508.729929 -1517.027480 -1398.452125
8126      gdb_8127                CC12CC1OC(=N)C2       4.28194    1.728310    1.448150   3.0745   69.20 -0.2455  0.0262  0.2718   899.4430  0.142977 -363.874716 -363.867540 -363.866596 -363.905940  27.976 -1658.623631 -1669.229788 -1678.713332 -1544.466566
8127      gdb_8128                CC12CC1OC(=N)O2       4.23499    1.903640    1.546190   4.1985   62.28 -0.2453  0.0540  0.2993   834.1775  0.118846 -399.804629 -399.797748 -399.796804 -399.835550  26.442 -1478.310175 -1487.323714 -1495.621266 -1377.077913
8128      gdb_8129                CC12CC1OC(=O)C2       4.30004    1.730350    1.448140   4.3188   64.13 -0.2680  0.0103  0.2783   880.7075  0.130873 -383.777400 -383.770420 -383.769476 -383.808412  26.984 -1609.827904 -1619.668500 -1628.559047 -1502.275371
8129      gdb_8130                CC12CC1OC(=O)N2       4.32360    1.819980    1.506510   4.9735   60.84 -0.2506  0.0481  0.2988   843.8218  0.119473 -399.836647 -399.829702 -399.828758 -399.867529  26.704 -1498.401758 -1507.375137 -1515.672688 -1397.145023
8130      gdb_8131                CC12CC1OC(=O)O2       4.26186    1.910490    1.551760   5.1135   57.25 -0.2798  0.0384  0.3182   814.4053  0.107011 -419.713251 -419.706602 -419.705658 -419.743968  25.213 -1433.240596 -1441.511165 -1449.215720 -1338.617887
8131      gdb_8132                CC12CN1CC(=O)C2       4.10049    1.729500    1.447610   2.1018   67.90 -0.2287 -0.0239  0.2048   896.2578  0.141945 -363.870935 -363.863621 -363.862677 -363.902373  28.259 -1656.251020 -1666.770581 -1676.254124 -1542.228242
8132      gdb_8133                OC12CC1CC(=O)C2       4.08264    1.702890    1.433840   2.4195   64.05 -0.2415 -0.0190  0.2225   877.8602  0.130184 -383.756860 -383.749744 -383.748799 -383.788031  27.918 -1596.938869 -1606.694124 -1615.584044 -1489.486110
8133      gdb_8134                OC12CC1NC(=O)C2       4.36075    1.718940    1.445550   3.4726   61.08 -0.2413  0.0244  0.2657   853.7791  0.119644 -399.823936 -399.817022 -399.816078 -399.854775  27.178 -1490.425491 -1499.418323 -1507.715874 -1389.141774
8134      gdb_8135                OC12CC1OC(=N)C2       4.40734    1.747970    1.465670   2.9756   61.94 -0.2485  0.0221  0.2705   850.6267  0.119194 -399.795842 -399.788970 -399.788026 -399.826750  26.870 -1472.796253 -1481.815440 -1490.112992 -1371.555834
8135      gdb_8136                OC12CC1OC(=O)C2       4.42864    1.749720    1.465990   4.3616   56.98 -0.2641  0.0059  0.2700   832.0746  0.107045 -419.698333 -419.691651 -419.690706 -419.729050  25.894 -1423.879417 -1432.129278 -1439.833206 -1329.256707
8136      gdb_8137                CC12CC1OC(N)=N2       4.32045    1.809790    1.492820   1.4319   65.54 -0.2166  0.0548  0.2714   869.4555  0.131470 -379.933233 -379.926030 -379.925086 -379.964120  28.326 -1546.739404 -1556.439438 -1565.329986 -1438.748243
8137      gdb_8138                CC1=CC2(C)CC2C1       3.95174    1.612550    1.350660   0.2425   81.41 -0.2145  0.0294  0.2439  1008.7128  0.177271 -311.883322 -311.875361 -311.874417 -311.914963  31.324 -1948.961378 -1961.741854 -1973.004385 -1815.573672
8138      gdb_8139                CC1=CC2(C)NC2C1       4.10240    1.625630    1.350540   1.4392   77.83 -0.2202  0.0241  0.2443   988.8246  0.165738 -327.924293 -327.916455 -327.915510 -327.955872  30.581 -1826.066878 -1838.035357 -1848.704265 -1699.017641
8139      gdb_8140                CC1=CC2(C)OC2C1       4.21344    1.634890    1.351790   1.9500   73.72 -0.2315  0.0113  0.2428   971.3151  0.152871 -347.810504 -347.802719 -347.801775 -347.842095  29.962 -1766.934195 -1778.047379 -1788.123919 -1646.630052
8140      gdb_8141                CC1=CC2(O)CC2C1       4.08304    1.623920    1.362610   1.3185   73.74 -0.2190  0.0252  0.2442   960.3969  0.153469 -347.805201 -347.797484 -347.796540 -347.836630  30.278 -1763.606514 -1774.762369 -1784.838909 -1643.200715
8141      gdb_8142                CC1=NC2(C)CC2O1       4.25215    1.770370    1.466190   0.9865   68.99 -0.2358  0.0251  0.2609   907.5263  0.141825 -363.878054 -363.870469 -363.869525 -363.909562  28.805 -1660.718256 -1671.067762 -1680.551306 -1546.739404
8142      gdb_8143                CC12CC1N=C(N)O2       4.19736    1.859200    1.509100   1.7378   65.45 -0.2150  0.0552  0.2701   861.9506  0.131497 -379.934591 -379.927382 -379.926438 -379.965498  28.282 -1547.591561 -1557.287830 -1566.178378 -1439.612950
8143      gdb_8144                CC1=CC2CC2(C)C1       4.09480    1.597400    1.344580   0.2877   81.12 -0.2139  0.0291  0.2431  1007.1740  0.177264 -311.883230 -311.875302 -311.874357 -311.914840  31.262 -1948.903647 -1961.704831 -1972.966735 -1815.496489
8144      gdb_8145                CC1=CC2CC2(O)C1       4.22318    1.609780    1.353320   1.4421   73.77 -0.2150  0.0238  0.2388   958.9196  0.153575 -347.805977 -347.798378 -347.797434 -347.837254  30.120 -1764.093461 -1775.323362 -1785.399902 -1643.592281
8145      gdb_8146                CC1=CC2NC2(C)C1       4.23941    1.605500    1.349340   1.4597   77.58 -0.2185  0.0223  0.2409   987.3290  0.165771 -327.924162 -327.916353 -327.915409 -327.955710  30.524 -1825.984674 -1837.971351 -1848.640886 -1698.915984
8146      gdb_8147                CC1=CC2OC2(C)C1       4.35773    1.612530    1.350790   1.9818   73.36 -0.2318  0.0093  0.2411   970.1667  0.152876 -347.810220 -347.802442 -347.801497 -347.841811  29.948 -1766.755982 -1777.873559 -1787.949471 -1646.451839
8147      gdb_8148                CC1=NC2CC2(C)O1       4.14514    1.815860    1.481940   1.4321   68.90 -0.2348  0.0256  0.2604   899.4868  0.141874 -363.879497 -363.871927 -363.870983 -363.910983  28.752 -1661.623752 -1671.982670 -1681.466214 -1547.631094
8148      gdb_8149                 CC12CC(O)CC1N2       3.68102    1.755020    1.594550   2.6454   70.67 -0.2280  0.0680  0.2961   898.8208  0.167082 -365.058859 -365.051309 -365.050364 -365.090058  30.065 -1773.832401 -1785.980975 -1796.649883 -1646.288687
8149      gdb_8150                 CC12CC(O)CC1O2       3.78527    1.750910    1.560390   2.6733   67.25 -0.2419  0.0778  0.3197   893.8528  0.153396 -384.939491 -384.931730 -384.930786 -384.971118  29.905 -1711.198845 -1722.326462 -1732.403002 -1590.661269
8150      gdb_8151                 CC12CC1CC(O)C2       3.59800    1.714140    1.563980   1.3978   74.37 -0.2522  0.0747  0.3269   927.6928  0.178080 -349.011784 -349.004010 -349.003065 -349.043160  31.117 -1892.896586 -1905.793779 -1917.055683 -1759.086567
8151      gdb_8152                 CC12CN1CC(O)C2       3.72941    1.751960    1.589400   1.3598   70.83 -0.2195  0.0711  0.2905   899.1962  0.166264 -365.050080 -365.042415 -365.041471 -365.081408  30.313 -1768.323500 -1780.399910 -1791.069446 -1640.860734
8152      gdb_8153                 CC1CC2(C)CC2O1       3.97466    1.626190    1.383760   1.4617   74.78 -0.2311  0.0894  0.3205   987.4731  0.177041 -349.005244 -348.997262 -348.996318 -349.037166  31.136 -1888.792677 -1901.559348 -1912.821880 -1755.325278
8153      gdb_8154                 CC1CC2(O)CC2O1       4.09481    1.639800    1.398400   1.9837   67.62 -0.2344  0.0769  0.3113   938.6745  0.153286 -384.927392 -384.919697 -384.918753 -384.959055  30.050 -1703.606614 -1714.775647 -1724.852186 -1583.091628
8154      gdb_8155                 CC1CC2CC2(C)C1       3.70421    1.565370    1.320740   0.2647   81.51 -0.2495  0.0820  0.3315  1049.5544  0.201234 -313.082578 -313.074355 -313.073411 -313.114711  32.571 -2073.653691 -2088.046865 -2100.495389 -1927.203758
8155      gdb_8156                 CC1CC2CC2(C)O1       3.68034    1.723830    1.433220   1.2753   74.85 -0.2288  0.0850  0.3137   969.7094  0.176963 -349.008651 -349.000656 -348.999712 -349.040589  31.217 -1890.930601 -1903.689114 -1914.951645 -1757.473241
8156      gdb_8157                 CC1CC2CC2(O)C1       3.82864    1.573160    1.327310   1.5508   74.06 -0.2368  0.0758  0.3126  1001.7681  0.177574 -349.005371 -348.997466 -348.996521 -349.037212  31.414 -1888.872371 -1901.687360 -1912.949264 -1755.354144
8157      gdb_8158                 CC1CC2OC2(C)C1       3.69246    1.720230    1.547420   1.8372   74.02 -0.2503  0.0884  0.3387   940.0490  0.177341 -349.017463 -349.009562 -349.008618 -349.049082  30.984 -1896.460210 -1909.277709 -1920.540240 -1762.802675
8158      gdb_8159                 CC1OC2CC2(C)O1       3.95338    1.784500    1.486650   1.0740   67.83 -0.2391  0.0940  0.3331   914.2321  0.152628 -384.932800 -384.925030 -384.924086 -384.964489  29.815 -1707.000183 -1718.122152 -1728.198692 -1586.501512
8159      gdb_8160                 OC1CC2CC2(O)C1       3.65158    1.740620    1.585430   2.6708   66.96 -0.2372  0.0688  0.3060   877.1437  0.154388 -384.934390 -384.926937 -384.925992 -384.965465  29.956 -1707.997922 -1719.318812 -1729.394724 -1587.113961
8160      gdb_8161                CC12CC(C1)CC2=O       2.80874    2.551150    1.713280   2.8971   71.42 -0.2305 -0.0030  0.2275   823.4450  0.154902 -347.824650 -347.817601 -347.816657 -347.855543  28.020 -1775.810937 -1787.385968 -1797.462507 -1655.068793
8161      gdb_8162                CC12CC(C1)NC2=O       2.83774    2.637160    1.750810   3.5197   67.84 -0.2364  0.0225  0.2590   796.3468  0.143809 -363.881979 -363.875063 -363.874119 -363.912671  27.497 -1663.181229 -1673.950539 -1683.434082 -1548.690329
8162      gdb_8163                CC12CC(C1)OC2=N       2.83336    2.683720    1.766260   2.8154   69.05 -0.2545  0.0329  0.2875   794.5103  0.143791 -363.864396 -363.857629 -363.856685 -363.894944  27.072 -1652.147738 -1663.010547 -1672.494090 -1537.566477
8163      gdb_8164                CC12CC(C1)OC2=O       2.84573    2.698790    1.778520   4.2258   63.86 -0.2602  0.0146  0.2748   776.6582  0.131618 -383.765782 -383.759124 -383.758180 -383.796333  26.118 -1602.537504 -1612.580158 -1621.470706 -1494.695690
8164      gdb_8165                CC12CC(CC1=O)O2       2.83132    2.673610    1.755450   2.6614   64.13 -0.2295 -0.0164  0.2131   783.1557  0.130360 -383.742999 -383.736056 -383.735112 -383.773909  26.901 -1588.240967 -1598.104781 -1606.995328 -1480.624428
8165      gdb_8166                CC12CN(C1)CC2=O       2.89544    2.572650    1.726960   1.9328   67.57 -0.2170 -0.0115  0.2055   800.7733  0.143336 -363.849141 -363.842209 -363.841265 -363.880005  27.127 -1642.575089 -1653.334358 -1662.817901 -1528.192120
8166      gdb_8167                NC12CC(C1)OC2=O       2.86770    2.738000    1.800970   3.0852   60.16 -0.2410  0.0126  0.2537   750.8797  0.120582 -399.810147 -399.803395 -399.802451 -399.841526  25.739 -1481.772770 -1490.867258 -1499.164809 -1380.827907
8167      gdb_8168                OC12CC(C1)CC2=O       2.97746    2.568540    1.768490   2.5779   64.32 -0.2476 -0.0167  0.2309   770.8704  0.131851 -383.753585 -383.747124 -383.746180 -383.783821  26.296 -1594.883777 -1605.050050 -1613.940598 -1486.844297
8168      gdb_8169                OC12CC(C1)NC2=O       3.01869    2.648260    1.807250   3.3535   60.69 -0.2512  0.0132  0.2645   744.3248  0.120644 -399.810811 -399.804439 -399.803495 -399.840879  25.897 -1482.189436 -1491.522377 -1499.819929 -1380.421909
8169      gdb_8170                OC12CC(C1)OC2=N       3.01058    2.693110    1.821970   2.1344   61.88 -0.2638  0.0232  0.2871   742.8111  0.120503 -399.792779 -399.786514 -399.785570 -399.822793  25.542 -1470.874193 -1480.274278 -1488.571830 -1369.072781
8170      gdb_8171                OC12CC(C1)OC2=O       3.00868    2.718040    1.833550   3.0960   56.78 -0.2745  0.0041  0.2786   725.6118  0.108434 -419.692536 -419.686385 -419.685440 -419.722526  24.544 -1420.241747 -1428.824815 -1436.528743 -1325.162839
8171      gdb_8172                OC12CN(C1)CC2=O       3.08082    2.584930    1.784690   0.9879   60.74 -0.2315 -0.0255  0.2060   748.0984  0.120294 -399.777917 -399.771611 -399.770667 -399.808048  25.350 -1461.548155 -1470.922512 -1479.220063 -1359.820161
8172      gdb_8173                CC1=CC2CC1(C)C2       2.83692    2.369030    1.639170   0.3836   80.10 -0.2104  0.0262  0.2366   885.5336  0.177419 -311.851560 -311.843903 -311.842959 -311.882829  30.665 -1929.030437 -1942.001676 -1953.264207 -1795.409298
8173      gdb_8174                CC1=CC2CC1(C)O2       2.93986    2.421050    1.674190   1.8515   72.31 -0.2218  0.0124  0.2342   844.8245  0.153163 -347.771659 -347.764165 -347.763221 -347.802865  29.417 -1742.558608 -1753.854397 -1763.930937 -1622.012874
8174      gdb_8175                CC1=CC2CC1(O)C2       2.93710    2.397140    1.677550   1.3114   72.77 -0.2167  0.0211  0.2378   838.0583  0.153844 -347.778183 -347.770741 -347.769797 -347.809322  29.530 -1746.652476 -1757.980896 -1768.057436 -1626.064699
8175      gdb_8176                 CC12CC(C1)CC2O       2.66006    2.498610    1.709860   1.2304   74.31 -0.2577  0.0793  0.3370   856.7096  0.178461 -349.001871 -348.994377 -348.993433 -349.032915  30.394 -1886.676090 -1899.748985 -1911.011516 -1752.657737
8176      gdb_8177                 CC12CC(CC1O)O2       2.69418    2.582980    1.757130   1.6836   66.83 -0.2402  0.0719  0.3122   815.5816  0.154063 -384.925167 -384.917766 -384.916822 -384.956251  29.256 -1702.210406 -1713.563927 -1723.640466 -1581.332093
8177      gdb_8178                 CC1CC2CC1(C)C2       2.59630    2.417560    1.653470   0.0976   81.22 -0.2822  0.0842  0.3664   910.7184  0.202038 -313.075299 -313.067609 -313.066665 -313.106459  31.573 -2069.086053 -2083.813689 -2096.262213 -1922.025554
8178      gdb_8179                 CC1CC2CC1(C)O2       2.66949    2.466170    1.696690   1.5814   73.69 -0.2376  0.0846  0.3223   869.4833  0.177662 -348.999745 -348.992122 -348.991178 -349.031002  30.440 -1885.342005 -1898.333952 -1909.596483 -1751.457313
8179      gdb_8180                 CC1CC2CC1(O)C2       2.70728    2.434770    1.695350   1.2681   73.85 -0.2535  0.0757  0.3292   861.2897  0.178735 -349.002872 -348.995508 -348.994564 -349.033744  30.287 -1887.304226 -1900.458697 -1911.721229 -1753.177942
8180      gdb_8181                 CC1CN2CC1(O)C2       2.78231    2.458660    1.709620   0.9172   70.01 -0.2243  0.0651  0.2894   838.1416  0.167180 -365.029229 -365.021999 -365.021054 -365.060035  29.385 -1755.239309 -1767.588687 -1778.257595 -1627.448984
8181      gdb_8182                 CC1OC2CC1(C)C2       2.63548    2.538200    1.710040   1.6183   74.21 -0.2337  0.0842  0.3180   863.1357  0.177741 -348.996208 -348.988701 -348.987756 -349.027273  30.296 -1883.122506 -1896.187243 -1907.449147 -1749.117332
8182      gdb_8183                 CC1OC2CC1(O)C2       2.72185    2.562410    1.748200   1.2472   66.94 -0.2396  0.0630  0.3026   815.9125  0.154067 -384.920762 -384.913473 -384.912529 -384.951691  29.174 -1699.446229 -1710.870031 -1720.946570 -1578.470652
8183      gdb_8184                 OC1CC2CC1(O)C2       2.77829    2.512880    1.750810   2.2124   66.82 -0.2481  0.0678  0.3159   807.8290  0.155247 -384.929959 -384.922888 -384.921944 -384.960619  28.962 -1705.217429 -1716.778028 -1726.854567 -1584.073052
8184      gdb_8185                 OC1CN2CC1(O)C2       2.82999    2.556520    1.765370   2.1784   62.92 -0.2287  0.0573  0.2861   784.8612  0.143843 -400.956396 -400.949518 -400.948574 -400.986907  27.946 -1573.202714 -1583.995241 -1593.478784 -1458.342211
8185      gdb_8186                 CC1(C)C2CCC12C       2.56707    2.144070    1.574300   0.2159   82.46 -0.2378  0.0877  0.3255   961.0775  0.199357 -313.053683 -313.044880 -313.043936 -313.085933  34.458 -2055.521819 -2069.551037 -2081.999561 -1909.145304
8186      gdb_8187                 CC1(C)C2CCC12O       2.66566    2.173690    1.609910   1.3113   75.15 -0.2268  0.0750  0.3017   911.1867  0.175920 -348.979411 -348.970972 -348.970027 -349.011269  33.178 -1872.582237 -1885.062136 -1896.324040 -1739.074678
8187      gdb_8188                 CC1(C)C2COC12C       2.69688    2.170390    1.629630   1.5557   75.30 -0.2247  0.0843  0.3090   912.0752  0.175524 -348.974807 -348.966287 -348.965343 -349.006846  32.825 -1869.693186 -1882.122257 -1893.384788 -1736.299205
8188      gdb_8189                 CC1(C)C2OCC12C       2.60479    2.218490    1.589900   1.7953   75.04 -0.2253  0.0780  0.3033   919.0849  0.175510 -348.969812 -348.961227 -348.960283 -349.002028  32.792 -1866.558778 -1878.947061 -1890.209593 -1733.275867
8189      gdb_8190                 CC1(C)C2OCC12O       2.70483    2.244650    1.626360   1.2204   67.84 -0.2228  0.0609  0.2836   869.5860  0.151828 -384.893086 -384.884856 -384.883912 -384.924871  31.618 -1682.079290 -1692.912605 -1702.989145 -1561.640860
8190      gdb_8191                 CC1(O)C2CCC12C       2.62429    2.194620    1.603090   1.1715   75.33 -0.2355  0.0748  0.3103   913.6650  0.175742 -348.980097 -348.971577 -348.970632 -349.012048  33.315 -1873.012709 -1885.441779 -1896.703683 -1739.563507
8191      gdb_8192                 CC1(O)C2CCC12O       2.73761    2.223900    1.635930   2.2182   67.83 -0.2167  0.0631  0.2799   864.2109  0.152339 -384.906869 -384.898786 -384.897842 -384.938398  31.837 -1690.728247 -1701.653806 -1711.730345 -1570.129174
8192      gdb_8193                 CC1(O)C2COC12C       2.74545    2.227720    1.658310   2.1411   68.23 -0.2274  0.0705  0.2979   865.3664  0.151558 -384.899684 -384.891351 -384.890407 -384.931572  31.847 -1686.219594 -1696.988276 -1707.064816 -1565.845798
8193      gdb_8194                 CC1(O)C2OCC12C       2.66332    2.275060    1.616510   0.7674   67.91 -0.2211  0.0682  0.2893   872.0833  0.151672 -384.894921 -384.886597 -384.885653 -384.926839  31.748 -1683.230769 -1694.005099 -1704.081638 -1562.875798
8194      gdb_8195                 CC1(O)C2OCC12O       2.77512    2.302470    1.649900   2.0083   60.47 -0.2196  0.0523  0.2719   823.2167  0.128249 -420.818264 -420.810382 -420.809438 -420.849703  30.347 -1498.794579 -1508.068534 -1516.959082 -1391.253969
8195      gdb_8196                CC12CC1(C)C=CC2       2.66394    2.413900    1.633940   0.2216   79.83 -0.2208  0.0256  0.2464   892.0496  0.177113 -311.879573 -311.871661 -311.870717 -311.910983  31.471 -1946.608847 -1959.420070 -1970.682602 -1813.076186
8196      gdb_8197                CC12CC1(C)N=CO2       2.69848    2.648800    1.736750   1.6802   67.76 -0.2399  0.0200  0.2599   816.0921  0.141964 -363.873151 -363.865667 -363.864723 -363.904341  28.801 -1657.641580 -1668.054464 -1677.538007 -1543.463180
8197      gdb_8198                CC12CC1(O)C=CC2       2.77402    2.434350    1.675730   1.2434   72.42 -0.2246  0.0211  0.2458   842.7106  0.153436 -347.802579 -347.794924 -347.793979 -347.833760  30.337 -1761.961186 -1773.155946 -1783.231858 -1641.399764
8198      gdb_8199                CC12CC1(O)CC=C2       2.77411    2.435730    1.677890   1.2597   72.71 -0.2239  0.0220  0.2460   842.6459  0.153420 -347.803250 -347.795581 -347.794636 -347.834454  30.361 -1762.382244 -1773.568220 -1783.644132 -1641.835255
8199      gdb_8200                CC12CC=CC1(C)N2       2.72361    2.466390    1.628930   1.6539   76.25 -0.2211  0.0206  0.2417   872.9502  0.165630 -327.921832 -327.914059 -327.913115 -327.953140  30.728 -1824.522578 -1836.531845 -1847.201381 -1697.303286
8200      gdb_8201                CC12CC=CC1(C)O2       2.76857    2.512620    1.622520   1.7764   72.23 -0.2391  0.0084  0.2474   857.9517  0.152628 -347.810070 -347.802287 -347.801343 -347.841490  30.251 -1766.661856 -1777.776295 -1787.852835 -1646.250409
8201      gdb_8202                OC12CC1(O)C=CC2       2.91453    2.452530    1.740150   1.9832   64.94 -0.2295  0.0140  0.2435   789.3964  0.129879 -383.725155 -383.717878 -383.716934 -383.755941  29.022 -1577.043696 -1586.697922 -1595.588470 -1469.349347
8202      gdb_8203                 CC12CC1(C)CCC2       2.59475    2.264760    1.558610   0.1388   81.66 -0.2464  0.0848  0.3312   947.1678  0.201268 -313.089395 -313.081193 -313.080249 -313.121054  32.866 -2077.931420 -2092.337772 -2104.786295 -1931.184048
8203      gdb_8204                 CC12CC1(C)COC2       2.66460    2.324830    1.603610   1.6522   74.64 -0.2462  0.0830  0.3292   897.9451  0.177345 -349.009195 -349.001193 -349.000248 -349.040791  31.201 -1891.271965 -1904.026086 -1915.287990 -1757.599998
8204      gdb_8205                 CC12CC1(C)OCC2       2.63045    2.380980    1.623150   1.3176   74.46 -0.2208  0.0845  0.3054   895.8697  0.176994 -349.008053 -348.999996 -348.999052 -349.039714  31.511 -1890.555350 -1903.274958 -1914.537489 -1756.924171
8205      gdb_8206                 CC12CC1(C)OCO2       2.62625    2.540230    1.689950   1.1552   67.32 -0.2227  0.0858  0.3085   846.5986  0.152794 -384.929433 -384.921599 -384.920654 -384.960952  30.073 -1704.887360 -1715.969169 -1726.045081 -1584.282012
8206      gdb_8207                 CC12CC1(O)CCC2       2.70307    2.281870    1.599140   1.2031   74.41 -0.2476  0.0801  0.3277   896.5637  0.177717 -349.013657 -349.005739 -349.004795 -349.045059  31.692 -1894.071911 -1906.878742 -1918.141273 -1760.278207
8207      gdb_8208                 CC12CC1(O)CCO2       2.71938    2.411140    1.662980   2.1437   67.34 -0.2226  0.0748  0.2974   846.5230  0.153356 -384.930845 -384.923088 -384.922144 -384.962224  30.352 -1705.773402 -1716.903530 -1726.980069 -1585.080204
8208      gdb_8209                 CC12CC1(O)COC2       2.77616    2.339100    1.644180   1.4744   67.43 -0.2502  0.0700  0.3202   848.4909  0.153718 -384.931538 -384.923797 -384.922853 -384.962916  30.060 -1706.208266 -1717.348433 -1727.424973 -1585.514440
8209      gdb_8210                 CC12CCCC1(C)O2       2.69402    2.366380    1.556760   1.7564   74.37 -0.2459  0.0874  0.3333   910.1000  0.176735 -349.024781 -349.016620 -349.015676 -349.056604  31.699 -1901.052321 -1913.706667 -1924.969199 -1767.522798
8210      gdb_8211                 CC12COCC1(C)N2       2.71560    2.372480    1.594560   3.0855   71.44 -0.2302  0.0711  0.3013   880.7949  0.165652 -365.051274 -365.043277 -365.042332 -365.083017  30.559 -1769.072745 -1780.940823 -1791.609731 -1641.870396
8211      gdb_8212                 CC12COCC1(C)O2       2.75715    2.417570    1.589420   2.5495   67.52 -0.2486  0.0812  0.3298   865.7479  0.152621 -384.939056 -384.931046 -384.930102 -384.970927  30.059 -1710.925879 -1721.897246 -1731.973786 -1590.541415
8212      gdb_8213                 OC12CC1(O)CCC2       2.83210    2.300180    1.653180   2.2767   66.80 -0.2315  0.0654  0.2970   843.1153  0.154112 -384.937000 -384.929434 -384.928490 -384.968063  30.410 -1709.635720 -1720.885702 -1730.962241 -1588.744229
8213      gdb_8214                 OC12CC1(O)COC2       2.92011    2.352220    1.703120   2.4610   59.97 -0.2444  0.0531  0.2975   795.2071  0.130166 -420.852637 -420.845284 -420.844340 -420.883605  28.746 -1520.363946 -1529.969853 -1538.860401 -1412.527779
8214      gdb_8215                  CC(=N)OC1CCC1       5.11297    1.179360    1.050410   1.1815   73.37 -0.2540  0.0345  0.2885  1178.0327  0.165326 -365.068455 -365.059972 -365.059028 -365.102039  30.817 -1779.853977 -1791.417086 -1802.086621 -1653.806872
8215      gdb_8216                  CC(=N)OC1COC1       5.19154    1.214980    1.079340   2.8654   65.67 -0.2463  0.0237  0.2699  1110.0009  0.141400 -400.984655 -400.976294 -400.975350 -401.018568  29.020 -1590.935490 -1600.797422 -1610.280965 -1478.209774
8216      gdb_8217                  CC(=O)CC1CCC1       5.05653    1.066500    0.968450   2.4479   75.55 -0.2410 -0.0078  0.2332  1267.6588  0.175663 -349.021331 -349.012376 -349.011432 -349.056096  32.009 -1898.887415 -1911.043519 -1922.306051 -1767.204023
8217      gdb_8218                  CC(=O)CC1CCO1       4.40567    1.235710    1.088200   3.3724   68.78 -0.2379 -0.0094  0.2284  1121.7722  0.152359 -384.943483 -384.934869 -384.933924 -384.977853  30.080 -1713.703861 -1724.296213 -1734.372125 -1594.887542
8218      gdb_8219                  CC(=O)CC1COC1       5.24399    1.103130    0.985640   3.4138   67.90 -0.2417 -0.0174  0.2243  1197.6340  0.151845 -384.939600 -384.930761 -384.929816 -384.974755  30.187 -1711.267244 -1721.718406 -1731.794318 -1592.943519
8219      gdb_8220                  CC(=O)CN1CCC1       4.68319    1.117110    1.079510   2.9414   72.70 -0.2233 -0.0098  0.2135  1172.3197  0.164135 -365.054840 -365.046094 -365.045149 -365.089175  30.920 -1771.310442 -1782.708516 -1793.377424 -1645.734596
8220      gdb_8221                  CC(=O)NC1CCC1       5.28844    1.019430    0.994650   3.4405   74.23 -0.2409  0.0357  0.2767  1261.7317  0.165282 -365.093279 -365.084393 -365.083449 -365.129199  31.344 -1795.431261 -1806.741483 -1817.411019 -1670.850017
8221      gdb_8222                  CC(=O)NC1COC1       5.51475    1.019320    0.990370   3.0312   66.43 -0.2494  0.0251  0.2745  1214.5181  0.141328 -401.009452 -401.000712 -400.999767 -401.045275  29.592 -1606.495831 -1616.119937 -1625.602853 -1494.968656
8222      gdb_8223                  CC(=O)OC1CCC1       5.25471    1.168560    1.052830   1.8377   68.98 -0.2649  0.0183  0.2832  1162.4577  0.152727 -384.973422 -384.964856 -384.963912 -385.007973  30.014 -1732.490853 -1743.113325 -1753.189865 -1613.788113
8223      gdb_8224                  CC(=O)OC1COC1       5.33299    1.210280    1.082640   2.1931   61.31 -0.2544  0.0064  0.2608  1092.2092  0.128855 -420.888564 -420.880156 -420.879212 -420.923225  28.196 -1542.908462 -1551.852347 -1560.742895 -1437.389686
8224      gdb_8225                C1CC(C1)CC(=O)N       4.96505    1.067490    1.009030   3.3329   71.97 -0.2429  0.0350  0.2780  1217.5767  0.165407 -365.092511 -365.083622 -365.082678 -365.127899  31.701 -1794.949334 -1806.257674 -1816.927209 -1670.034255
8225      gdb_8226                  NC(=O)CC1CCO1       5.06545    1.236710    1.051780   4.0777   64.93 -0.2359  0.0340  0.2699  1099.3015  0.142722 -401.018554 -401.010411 -401.009466 -401.052185  29.197 -1612.207418 -1622.206146 -1631.689062 -1499.304744
8226      gdb_8227                C1C(CO1)CC(=O)N       5.40734    1.131850    0.995160   4.5844   64.37 -0.2382  0.0254  0.2637  1149.0854  0.141770 -401.010902 -401.002244 -401.001300 -401.045579  29.841 -1607.405719 -1617.081280 -1626.564824 -1495.159419
8227      gdb_8228                C1CN(C1)CC(=O)N       5.16646    1.130260    1.068790   3.8714   69.14 -0.2258  0.0379  0.2637  1142.1680  0.154470 -381.130566 -381.122251 -381.121307 -381.163964  30.209 -1670.225018 -1681.004367 -1691.080907 -1550.438570
8228      gdb_8229                C1CC(C1)NC(=O)N       5.42872    1.037550    1.006150   3.5171   69.96 -0.2391  0.0594  0.2985  1216.7394  0.155133 -381.154633 -381.146298 -381.145353 -381.188258  30.810 -1685.327277 -1696.094076 -1706.169988 -1565.683273
8229      gdb_8230                C1C(CO1)NC(=O)N       5.69446    1.034400    1.002210   3.6225   62.28 -0.2496  0.0503  0.2999  1170.8382  0.131172 -417.071108 -417.062913 -417.061969 -417.104857  29.078 -1496.581355 -1505.658272 -1514.548820 -1390.130100
8230      gdb_8231                C1CC(C1)OC(=O)N       5.40909    1.176950    1.065000   2.3144   65.18 -0.2646  0.0580  0.3226  1124.2034  0.142592 -401.037684 -401.029533 -401.028588 -401.071399  29.578 -1624.211665 -1634.205373 -1643.688289 -1511.361702
8231      gdb_8232                C1C(CO1)OC(=O)N       5.49466    1.227390    1.096250   3.2831   57.51 -0.2510  0.0474  0.2985  1051.4704  0.118633 -436.953113 -436.945075 -436.944131 -436.986731  27.858 -1434.809369 -1443.096252 -1451.393804 -1335.013475
8232      gdb_8233          [O-]C(=O)CC1CC[NH2+]1       5.03360    1.250030    1.066350   5.9484   64.81 -0.2498  0.0237  0.2734  1086.0645  0.143871 -401.017104 -401.009482 -401.008538 -401.050025  27.653 -1611.297530 -1621.623191 -1631.106734 -1497.949324
8233      gdb_8234          [O-]C(=O)CC1C[NH2+]C1       5.76950    1.184340    1.026130   5.3696   64.19 -0.2534  0.0186  0.2721  1114.1803  0.143979 -401.039611 -401.031812 -401.030868 -401.072122  28.440 -1625.420875 -1635.635466 -1645.119010 -1511.815391
8234      gdb_8235           [O-]C(=O)C[NH+]1CCC1       5.33328    1.130440    1.083990   5.4039   65.29 -0.2448  0.0205  0.2654  1116.7590  0.142888 -401.010705 -401.002980 -401.002036 -401.043605  27.880 -1607.282100 -1617.543127 -1627.026671 -1493.920716
8235      gdb_8236                  CC(C)N=C1CCO1       4.08937    1.299760    1.278300   2.0981   74.47 -0.2428  0.0282  0.2710  1079.9740  0.164818 -365.063925 -365.055271 -365.054327 -365.097320  31.430 -1777.011362 -1788.467166 -1799.136701 -1650.845657
8236      gdb_8237                   CC(C)CC1CCC1       4.31983    0.974220    0.942290   0.0731   85.73 -0.2827  0.0804  0.3631  1399.2642  0.223181 -314.273065 -314.263569 -314.262625 -314.307621  35.512 -2192.843378 -2208.214839 -2221.849354 -2034.542938
8237      gdb_8238                   CC(C)CC1CCO1       4.50560    1.112150    0.953460   1.6639   78.86 -0.2420  0.0834  0.3255  1297.3090  0.199356 -350.197133 -350.187806 -350.186862 -350.231785  33.821 -2008.862132 -2022.561908 -2035.010432 -1863.736871
8238      gdb_8239                   CC(C)CC1COC1       4.41281    0.979160    0.950470   1.9569   77.97 -0.2413  0.0728  0.3141  1344.3989  0.199430 -350.191111 -350.181717 -350.180773 -350.226244  33.675 -2005.083273 -2018.741006 -2031.189530 -1860.259843
8239      gdb_8240                   CC(C)OC1CCC1       4.43610    1.059420    1.021740   0.9882   79.37 -0.2403  0.0807  0.3210  1293.6609  0.199084 -350.198185 -350.188945 -350.188000 -350.232670  34.137 -2009.522271 -2023.276641 -2035.724537 -1864.292216
8240      gdb_8241                   CC(C)OC1COC1       4.56979    1.069540    1.021400   2.3339   71.77 -0.2447  0.0686  0.3132  1242.5061  0.175129 -386.114123 -386.104983 -386.104039 -386.148929  32.387 -1820.439377 -1832.478765 -1843.741296 -1688.525690
8241      gdb_8242                   CC(O)CC1CCC1       4.68672    1.065120    0.923190   1.3299   78.69 -0.2569  0.0709  0.3278  1322.1349  0.199685 -350.199668 -350.190467 -350.189523 -350.233710  34.322 -2010.452867 -2024.231710 -2036.680233 -1864.944825
8242      gdb_8243                   CC(O)CC1CCO1       4.62705    1.032490    1.013670   2.6794   71.66 -0.2389  0.0710  0.3099  1261.4716  0.175941 -386.123467 -386.114432 -386.113488 -386.157740  32.589 -1826.302821 -1838.408097 -1849.670629 -1694.054672
8243      gdb_8244                   CC(O)CC1COC1       4.87451    1.085480    0.946590   3.4970   71.26 -0.2333  0.0628  0.2961  1254.1770  0.176049 -386.118427 -386.109413 -386.108469 -386.152578  32.445 -1823.140176 -1835.258630 -1846.521161 -1690.815470
8244      gdb_8245                 N=C1CC(CC#C)O1       6.00339    1.133700    1.011360   2.4602   68.76 -0.2625  0.0237  0.2862  1121.2901  0.117745 -362.629031 -362.621286 -362.620342 -362.661617  28.357 -1504.796702 -1513.268701 -1521.566253 -1404.865267
8245      gdb_8246                 N=C1CC(CC#N)O1       6.07433    1.134650    1.014700   3.6129   63.78 -0.2799  0.0096  0.2895  1093.4651  0.107460 -378.735432 -378.728057 -378.727113 -378.767855  26.286 -1422.960116 -1430.775113 -1438.479669 -1329.303770
8246      gdb_8247                 C#CCC1CC(=O)C1       6.34838    1.034000    0.928710   2.4305   70.87 -0.2440 -0.0223  0.2218  1193.5329  0.128033 -346.579963 -346.571816 -346.570872 -346.613420  29.771 -1622.610262 -1631.719183 -1640.609730 -1516.848013
8247      gdb_8248                 O=C1CC(CC#C)N1       5.82468    1.121260    0.996430   3.4194   67.86 -0.2518  0.0317  0.2836  1123.9462  0.117800 -362.652891 -362.644969 -362.644024 -362.685783  28.850 -1519.769067 -1528.129997 -1536.426921 -1420.029649
8248      gdb_8249                 O=C1CC(CC#C)O1       6.05274    1.134930    1.013750   3.9430   63.68 -0.2740  0.0061  0.2800  1098.8590  0.105739 -382.533469 -382.525903 -382.524959 -382.565911  27.331 -1457.101626 -1464.797396 -1472.501952 -1363.817393
8249      gdb_8250                 C1C(CC1=O)CC#N       6.46377    1.030410    0.928670   2.9306   65.88 -0.2566 -0.0347  0.2219  1167.7189  0.117818 -362.687434 -362.679662 -362.678718 -362.720683  27.672 -1541.445111 -1549.900167 -1558.197718 -1441.929713
8250      gdb_8251                 O=C1CC(CC#N)N1       6.00916    1.112020    0.991510   3.1817   62.95 -0.2651  0.0149  0.2800  1102.1941  0.107530 -378.759702 -378.752171 -378.751227 -378.792333  26.758 -1438.189760 -1445.906865 -1453.611421 -1344.663936
8251      gdb_8252                 O=C1CC(CC#N)O1       6.16355    1.131690    1.014540   5.1713   58.76 -0.2935 -0.0082  0.2853  1073.3511  0.095446 -398.639136 -398.631938 -398.630994 -398.671409  25.272 -1374.804448 -1381.841961 -1388.953521 -1287.791540
8252      gdb_8253                 C#CCN1CC(=O)C1       6.75327    1.083510    0.965770   2.3087   68.18 -0.2387 -0.0278  0.2110  1139.7703  0.116367 -362.608273 -362.600384 -362.599440 -362.640960  28.602 -1491.770871 -1500.152508 -1508.450060 -1391.902813
8253      gdb_8254                 C1C(=O)CN1CC#N       6.95812    1.074110    0.963060   3.1372   63.21 -0.2590 -0.0410  0.2181  1117.6154  0.106062 -378.714292 -378.706751 -378.705807 -378.746865  26.574 -1409.694576 -1417.405407 -1425.109962 -1316.132357
8254      gdb_8255                 N=C1CC(CC=O)O1       6.81855    1.016690    0.933900   1.2387   63.96 -0.2597 -0.0352  0.2245  1180.9204  0.117641 -399.806570 -399.798779 -399.797835 -399.839937  27.237 -1479.528170 -1487.970676 -1496.268228 -1379.830795
8255      gdb_8256                 N=COC1CC(=O)C1       8.48681    0.945910    0.894740   3.0857   65.01 -0.2516 -0.0320  0.2195  1226.7456  0.116902 -399.799058 -399.791126 -399.790182 -399.832853  27.777 -1474.814322 -1483.168350 -1491.465901 -1375.385521
8256      gdb_8257                 C1C(CC1=O)CC=O       7.43771    0.915070    0.850090   0.7946   66.38 -0.2524 -0.0338  0.2186  1270.1848  0.127992 -383.756107 -383.747955 -383.747011 -383.790090  28.581 -1596.466355 -1605.571510 -1614.462058 -1490.778151
8257      gdb_8258                 O=CCC1CC(=O)N1       5.26636    1.108300    0.983540   3.9577   63.32 -0.2559 -0.0387  0.2172  1131.7391  0.117546 -399.828638 -399.820629 -399.819685 -399.862822  27.743 -1493.376039 -1501.681748 -1509.979299 -1394.191339
8258      gdb_8259                 O=CCC1CC(=O)O1       6.89136    1.016560    0.935050   2.8303   58.93 -0.2641 -0.0389  0.2252  1158.1171  0.105639 -419.711031 -419.703418 -419.702474 -419.744256  26.218 -1431.847526 -1439.513176 -1447.217732 -1338.798609
8259      gdb_8260                 C1C(=O)CN1CC=O       7.39555    0.965330    0.892640   1.5863   63.32 -0.2482 -0.0383  0.2099  1210.1744  0.116143 -399.787467 -399.779530 -399.778586 -399.820880  27.567 -1467.540866 -1475.891755 -1484.189307 -1367.872356
8260      gdb_8261                 C1C(CC1=O)NC=O       7.01972    0.977860    0.956930   3.1795   64.12 -0.2469 -0.0310  0.2159  1176.1074  0.117755 -399.829954 -399.822100 -399.821156 -399.863495  27.835 -1494.201840 -1502.604813 -1510.902365 -1394.613652
8261      gdb_8262                 C1C(CC1=O)OC=O       9.09931    0.919490    0.875730   2.2217   60.55 -0.2587 -0.0379  0.2208  1221.0020  0.104737 -419.702060 -419.694365 -419.693420 -419.735422  26.760 -1426.218143 -1433.832337 -1441.536265 -1333.255195
8262      gdb_8263                 CC#CC1CC(=N)O1       6.59400    0.930760    0.912010   3.2421   73.05 -0.2591  0.0163  0.2753  1292.5852  0.117686 -362.637830 -362.629532 -362.628588 -362.672688  28.531 -1510.318154 -1518.443141 -1526.740692 -1411.812419
8263      gdb_8264                 CC#CC1CC(=O)C1       7.48767    0.857680    0.830820   2.9341   75.15 -0.2387 -0.0214  0.2173  1376.9084  0.128077 -346.591479 -346.582802 -346.581858 -346.626976  29.948 -1629.836656 -1638.612997 -1647.503544 -1525.354525
8264      gdb_8265                 CC#CC1CC(=O)N1       6.34404    0.914630    0.901140   4.0643   71.67 -0.2456  0.0279  0.2734  1299.5062  0.117669 -362.661046 -362.652522 -362.651578 -362.696458  29.092 -1524.886403 -1532.869573 -1541.167124 -1426.728308
8265      gdb_8266                 CC#CC1CC(=O)O1       6.64285    0.932570    0.913920   4.5649   67.78 -0.2643  0.0091  0.2734  1267.9762  0.105672 -382.542538 -382.534417 -382.533473 -382.577360  27.510 -1462.792505 -1470.140008 -1477.844563 -1371.001743
8266      gdb_8267                  CC#CC1CC(C)C1       6.02593    0.825540    0.822590   0.1461   85.60 -0.2360  0.0592  0.2953  1507.2750  0.175859 -311.845635 -311.836267 -311.835322 -311.881483  33.225 -1925.312446 -1937.210017 -1948.471921 -1794.564671
8267      gdb_8268                  CC#CC1CC(C)O1       4.86907    0.961960    0.921300   1.6970   77.81 -0.2410  0.0328  0.2738  1347.9478  0.151875 -347.768519 -347.759397 -347.758453 -347.804041  31.574 -1740.588229 -1750.862434 -1760.938974 -1622.750824
8268      gdb_8269                  CC#CC1CC(O)C1       6.38886    0.821830    0.816250   1.5384   77.81 -0.2391  0.0561  0.2952  1452.7823  0.152496 -347.770332 -347.761302 -347.760358 -347.805980  31.946 -1741.725903 -1752.057839 -1762.134378 -1623.967564
8269      gdb_8270                  CC1CC(CC#C)C1       5.67101    0.979460    0.901110   0.7913   81.26 -0.2557  0.0567  0.3124  1325.9314  0.175833 -311.833902 -311.825093 -311.824148 -311.867421  33.072 -1917.949883 -1930.198231 -1941.460135 -1785.740639
8270      gdb_8271                  CC1CC(CC#C)O1       5.09349    1.096720    1.013990   2.0930   74.31 -0.2432  0.0523  0.2956  1199.8338  0.151814 -347.760197 -347.751596 -347.750652 -347.793799  31.484 -1735.366099 -1745.967236 -1756.043776 -1616.323877
8271      gdb_8272                  CC1CC(CC#N)C1       5.76221    0.976920    0.900810   4.1291   76.21 -0.3002  0.0361  0.3364  1298.9231  0.165700 -327.943004 -327.934581 -327.933637 -327.976341  30.926 -1837.808199 -1849.409585 -1860.079121 -1711.862122
8272      gdb_8273                  CC1CC(CC#N)O1       5.11976    1.100330    1.018110   5.4335   69.23 -0.2621  0.0307  0.2929  1170.3659  0.141635 -363.868323 -363.860106 -363.859162 -363.901778  29.356 -1654.611966 -1664.564886 -1674.048430 -1541.854874
8273      gdb_8274                  CC1CN(C1)CC#N       5.32611    1.086820    0.992820   4.3933   73.22 -0.2362  0.0234  0.2596  1196.3072  0.153875 -343.973390 -343.965112 -343.964167 -344.006538  29.853 -1708.271516 -1719.074711 -1729.150623 -1588.584214
8274      gdb_8275                  OC1CC(CC#C)C1       5.81826    0.985460    0.905120   1.7901   73.96 -0.2529  0.0531  0.3060  1266.1559  0.152322 -347.758099 -347.749560 -347.748616 -347.791392  31.868 -1734.049585 -1744.689628 -1754.766168 -1614.813463
8275      gdb_8276                  OC1CC(CC#N)C1       5.91545    0.982560    0.905140   4.8073   68.96 -0.2694  0.0330  0.3024  1239.1982  0.142159 -363.866922 -363.858764 -363.857820 -363.900043  29.731 -1653.732826 -1663.722769 -1673.206313 -1540.766146
8276      gdb_8277                  C#CCN1CC(C1)O       5.36618    1.099030    1.000130   1.2934   70.85 -0.2284  0.0388  0.2673  1163.8310  0.140714 -363.789262 -363.780998 -363.780054 -363.822222  30.552 -1605.000477 -1614.923904 -1624.407448 -1491.932768
8277      gdb_8278                  C1C(CN1CC#N)O       5.45020    1.092080    0.998750   3.4963   65.91 -0.2477  0.0171  0.2649  1140.7294  0.130464 -379.896354 -379.888449 -379.887505 -379.929147  28.507 -1523.597500 -1532.857022 -1541.747570 -1416.802370
8278      gdb_8279                  CC1CC(C1)NC=O       4.89163    1.035920    0.995650   3.7282   73.90 -0.2477  0.0321  0.2797  1239.6171  0.165758 -365.084911 -365.076409 -365.075465 -365.118629  30.978 -1790.180266 -1801.731451 -1812.400987 -1664.217246
8279      gdb_8280                  CC1CC(C1)OC=O       7.04640    0.909090    0.890200   4.1556   70.28 -0.2754  0.0110  0.2864  1316.3349  0.152637 -384.957823 -384.949396 -384.948451 -384.991790  29.987 -1722.702340 -1733.412036 -1743.487948 -1603.633135
8280      gdb_8281                  CC1CC(CC=O)C1       5.26586    0.944600    0.874730   2.8304   76.52 -0.2460 -0.0187  0.2273  1353.7639  0.175676 -349.011502 -349.002658 -349.001714 -349.045885  31.875 -1892.719629 -1904.945387 -1916.207918 -1760.796529
8281      gdb_8282                  CC1CC(CC=O)O1       5.56041    0.997460    0.939090   3.7143   69.30 -0.2450 -0.0216  0.2234  1257.0451  0.151718 -384.938479 -384.929810 -384.928866 -384.973083  30.329 -1710.563806 -1721.121645 -1731.198185 -1591.894324
8282      gdb_8283                  CC1CN(C1)CC=O       5.88059    0.965310    0.913220   3.0036   73.29 -0.2258 -0.0234  0.2024  1296.8608  0.163856 -365.045576 -365.036883 -365.035939 -365.079594  30.879 -1765.497199 -1776.928530 -1787.598066 -1639.722433
8283      gdb_8284                  CN1CC(C1)NC=O       6.97328    0.952370    0.940550   3.9851   71.63 -0.2229  0.0271  0.2500  1267.4133  0.154005 -381.118840 -381.110480 -381.109536 -381.152402  29.887 -1662.866847 -1673.617959 -1683.694498 -1543.183310
8284      gdb_8285                  CN1CC(C1)OC=N       7.76343    0.916180    0.889210   2.5544   72.56 -0.2234  0.0228  0.2463  1321.7366  0.153173 -381.087122 -381.078631 -381.077686 -381.121380  29.902 -1642.963517 -1653.632425 -1663.708337 -1523.716726
8285      gdb_8286                  CN1CC(C1)OC=O       8.01131    0.904390    0.879020   3.3107   67.81 -0.2291  0.0051  0.2342  1304.2626  0.141012 -400.990584 -400.982325 -400.981381 -401.024221  28.881 -1594.655991 -1604.581929 -1614.065472 -1481.757082
8286      gdb_8287                  OC1CC(C1)NC=O       5.12107    1.026210    0.989820   3.1662   66.58 -0.2516  0.0261  0.2777  1192.5638  0.141949 -401.007259 -400.998944 -400.998000 -401.040922  29.943 -1605.119704 -1615.010501 -1624.494044 -1492.237110
8287      gdb_8288                  OC1CC(C1)OC=N       6.29125    0.980810    0.952320   4.1717   67.31 -0.2588  0.0191  0.2779  1226.2990  0.141280 -400.977243 -400.968950 -400.968005 -401.010913  29.768 -1586.284394 -1596.188996 -1605.671912 -1473.406192
8288      gdb_8289                  OC1CC(C1)OC=O       7.20618    0.923480    0.906650   4.3728   63.08 -0.2723  0.0072  0.2794  1245.3204  0.129073 -420.880608 -420.872508 -420.871563 -420.914432  28.747 -1537.916000 -1547.053158 -1555.943078 -1431.871999
8289      gdb_8290                  OC1CC(CC=O)C1       6.69844    0.880860    0.831840   3.1034   69.36 -0.2454 -0.0207  0.2247  1341.1298  0.152215 -384.935004 -384.926417 -384.925473 -384.969144  30.680 -1708.383212 -1718.992507 -1729.069047 -1589.422566
8290      gdb_8291                  C1C(CN1CC=O)O       6.03787    0.967840    0.916940   1.7703   65.96 -0.2373 -0.0293  0.2080  1239.3114  0.140393 -400.968705 -400.960356 -400.959412 -401.002505  29.557 -1580.926722 -1590.796183 -1600.279727 -1468.130097
8291      gdb_8292                  CCN=C1CC(C)O1       5.26009    1.034400    0.971120   2.3733   76.11 -0.2444  0.0334  0.2778  1293.3985  0.164435 -365.072124 -365.063291 -365.062347 -365.106519  31.568 -1782.156308 -1793.499788 -1804.169324 -1656.618112
8292      gdb_8293                  CCCC1CC(=N)O1       5.77223    0.957900    0.894890   2.8665   73.93 -0.2589  0.0309  0.2899  1340.6416  0.165197 -365.075679 -365.067156 -365.066212 -365.109350  30.945 -1784.387102 -1795.925110 -1806.594646 -1658.394590
8293      gdb_8294                  CCCC1CC(=O)C1       6.74441    0.852320    0.801530   2.9834   76.20 -0.2389 -0.0159  0.2230  1450.1795  0.175438 -349.023962 -349.015074 -349.014129 -349.058197  32.342 -1900.538391 -1912.736538 -1923.998442 -1768.522420
8294      gdb_8295                  CCCC1CC(=O)N1       6.13014    0.906090    0.852960   3.9461   73.17 -0.2458  0.0382  0.2840  1379.3143  0.165141 -365.096791 -365.088070 -365.087125 -365.130709  31.500 -1797.635072 -1809.048834 -1819.717742 -1671.797555
8295      gdb_8296                  CCCC1CC(=O)O1       5.81821    0.958320    0.896250   4.1133   68.83 -0.2730  0.0131  0.2861  1316.7595  0.153195 -384.980684 -384.972338 -384.971394 -385.014209  29.930 -1737.047823 -1747.808348 -1757.884887 -1617.701259
8296      gdb_8297                  CCCN1CC(=O)C1       7.38044    0.890030    0.833240   2.6971   73.54 -0.2292 -0.0225  0.2067  1386.4521  0.163792 -365.056110 -365.047435 -365.046491 -365.089817  31.223 -1772.107379 -1783.550005 -1794.219541 -1646.137457
8297      gdb_8298                  CCOC1CC(=O)C1       7.23202    0.921840    0.869480   3.0691   69.89 -0.2411 -0.0200  0.2211  1329.8643  0.151249 -384.944034 -384.935410 -384.934466 -384.977980  30.865 -1714.049619 -1724.635695 -1734.712235 -1594.967236
8298      gdb_8299                  COCC1CC(=N)O1       4.85266    1.210740    1.035770   1.4872   66.50 -0.2547  0.0244  0.2791  1127.5300  0.141438 -400.985177 -400.976907 -400.975963 -401.018726  29.224 -1591.263050 -1601.182085 -1610.665628 -1478.308920
8299      gdb_8300                  COCC1CC(=O)C1       6.77580    0.918290    0.859490   3.2360   69.75 -0.2412 -0.0185  0.2227  1332.0550  0.151570 -384.937195 -384.928495 -384.927551 -384.971759  30.577 -1709.758085 -1720.296471 -1730.373010 -1591.063502
8300      gdb_8301                  COCC1CC(=O)N1       6.13666    0.985450    0.919750   4.0812   66.62 -0.2487  0.0377  0.2865  1259.8604  0.141377 -401.009842 -401.001371 -401.000426 -401.043713  29.685 -1606.740560 -1616.533465 -1626.016381 -1493.988487
8301      gdb_8302                  COCC1CC(=O)O1       4.87167    1.213610    1.039150   2.8769   61.55 -0.2637  0.0062  0.2699  1104.5006  0.129435 -420.889992 -420.881902 -420.880958 -420.923387  28.208 -1543.804544 -1552.947978 -1561.838526 -1437.491342
8302      gdb_8303                  OCCC1CC(=N)O1       6.01226    0.947250    0.885960   1.3619   66.40 -0.2629  0.0262  0.2891  1284.0445  0.141841 -400.995225 -400.986943 -400.985999 -401.028685  29.689 -1597.568261 -1607.479765 -1616.963309 -1484.558282
8303      gdb_8304                  C1C(CC1=O)CCO       7.04252    0.849190    0.798550   3.0755   68.95 -0.2411 -0.0178  0.2233  1385.2153  0.151995 -384.943683 -384.935003 -384.934059 -384.977756  31.076 -1713.829363 -1724.380299 -1734.456839 -1594.826674
8304      gdb_8305                  OCCC1CC(=O)N1       6.43496    0.900350    0.848510   4.1759   65.95 -0.2482  0.0360  0.2842  1317.8594  0.141642 -401.016029 -401.007508 -401.006564 -401.049805  30.255 -1610.622958 -1620.384488 -1629.868031 -1497.811272
8305      gdb_8306                  OCCC1CC(=O)O1       6.05418    0.947950    0.887510   2.8556   61.37 -0.2745  0.0082  0.2827  1259.9685  0.129845 -420.900122 -420.892022 -420.891078 -420.933428  28.669 -1550.161211 -1559.298369 -1568.188917 -1443.792160
8306      gdb_8307                  C1C(=O)CN1CCO       5.26228    1.135750    0.974080   3.7854   66.26 -0.2264 -0.0173  0.2091  1159.0304  0.140481 -400.977073 -400.968709 -400.967765 -401.010389  29.906 -1586.177717 -1596.037766 -1605.521310 -1473.077378
8307      gdb_8308                   CC1CC(CCO)C1       5.94263    0.817060    0.784220   1.4295   79.16 -0.2611  0.0812  0.3423  1523.0948  0.199704 -350.196975 -350.187592 -350.186648 -350.231442  34.373 -2008.762986 -2022.427622 -2034.876145 -1863.521635
8308      gdb_8309                   CC1CC(CCO)O1       4.84314    0.948100    0.901200   0.9558   71.96 -0.2428  0.0809  0.3237  1351.3268  0.175926 -386.125516 -386.116396 -386.115451 -386.159961  32.718 -1827.588587 -1839.640525 -1850.902429 -1695.448369
8309      gdb_8310                   CCCC1CC(C)C1       5.72630    0.820710    0.787310   0.1512   86.47 -0.2783  0.0886  0.3669  1589.0682  0.223117 -314.277017 -314.267421 -314.266476 -314.311639  35.638 -2195.323294 -2210.632003 -2224.265891 -2037.064269
8310      gdb_8311                   CCCC1CC(C)O1       4.69398    0.950900    0.901910   1.4488   79.31 -0.2395  0.0926  0.3321  1415.2708  0.199312 -350.205688 -350.196351 -350.195407 -350.240319  33.980 -2014.230471 -2027.923973 -2040.372496 -1869.092032
8311      gdb_8312                   CCCC1CC(O)C1       6.04163    0.814230    0.780230   1.5432   78.80 -0.2543  0.0806  0.3349  1534.4666  0.199760 -350.202030 -350.192772 -350.191828 -350.236275  34.374 -2011.935044 -2025.678118 -2038.126642 -1866.554386
8312      gdb_8313                   CCOC1CC(C)C1       6.02342    0.885050    0.855600   0.9795   80.07 -0.2418  0.0876  0.3293  1463.8740  0.199053 -350.198701 -350.189351 -350.188407 -350.233215  34.123 -2009.846066 -2023.531410 -2035.979933 -1864.634208
8313      gdb_8314                   CCOC1CC(O)C1       3.74223    1.256740    1.141950   2.4254   72.08 -0.2477  0.0790  0.3268  1148.8634  0.176153 -386.121450 -386.112784 -386.111840 -386.154922  32.318 -1825.037135 -1837.373962 -1848.636494 -1692.286351
8314      gdb_8315                   CCOC1CN(C1)C       6.23711    0.935580    0.905130   1.4643   77.43 -0.2068  0.0888  0.2956  1386.6187  0.187175 -366.228880 -366.219637 -366.218693 -366.263249  33.048 -1880.179489 -1893.042796 -1904.898323 -1741.254016
8315      gdb_8316                   COCC1CC(C)C1       5.96480    0.869890    0.830790   0.8561   80.04 -0.2496  0.0904  0.3400  1480.5712  0.199337 -350.190118 -350.180764 -350.179820 -350.224608  33.849 -2004.460156 -2018.142990 -2030.591514 -1859.233238
8316      gdb_8317                   COCC1CC(C)O1       5.36917    0.943520    0.935440   1.2168   72.38 -0.2439  0.0799  0.3238  1347.2419  0.175460 -386.116522 -386.107354 -386.106410 -386.151262  32.243 -1821.944771 -1833.966589 -1845.229120 -1689.989669
8317      gdb_8318                   COCC1CC(O)C1       6.15366    0.873180    0.832020   1.6562   72.81 -0.2506  0.0772  0.3278  1418.6941  0.175875 -386.114526 -386.105452 -386.104508 -386.148745  32.635 -1820.692263 -1832.773066 -1844.035598 -1688.410228
8318      gdb_8319                   OCCC1CC(O)C1       6.13260    0.819420    0.784740   1.7811   71.89 -0.2546  0.0751  0.3296  1460.6510  0.176201 -386.121337 -386.112214 -386.111270 -386.155561  33.186 -1824.966227 -1837.016282 -1848.278814 -1692.687330
8319      gdb_8320                   C1C(CN1CCO)O       4.51115    1.123580    0.997540   1.1355   68.56 -0.2247  0.0618  0.2865  1193.0015  0.164873 -402.156782 -402.148032 -402.147088 -402.190746  31.814 -1698.604112 -1709.999048 -1720.668584 -1572.539437
8320      gdb_8321                N=C1CC2(CCC2)O1       5.87029    1.343220    1.333580   2.9535   70.04 -0.2568  0.0309  0.2877   975.2872  0.142931 -363.858997 -363.851908 -363.850964 -363.890462  27.378 -1648.759817 -1659.420568 -1668.904111 -1534.753982
8321      gdb_8322                N=C1CC2(COC2)O1       6.24987    1.329540    1.317190   0.9412   62.59 -0.2634  0.0190  0.2824   941.4535  0.118900 -399.773400 -399.766432 -399.765488 -399.805144  25.664 -1458.713696 -1467.672642 -1475.970194 -1357.997874
8322      gdb_8323              C1CC2(C1)CC(=O)C2       5.42344    1.286770    1.269620   2.9347   72.07 -0.2388 -0.0181  0.2207  1014.8939  0.153145 -347.803388 -347.795890 -347.794945 -347.835894  28.717 -1762.468841 -1773.762120 -1783.838032 -1642.738868
8323      gdb_8324              C1CC2(C1)CC(=O)N2       5.85594    1.300870    1.291380   3.8865   69.24 -0.2466  0.0381  0.2847   988.4671  0.142932 -363.879177 -363.871924 -363.870979 -363.910848  27.910 -1661.422949 -1671.980788 -1681.463704 -1547.546381
8324      gdb_8325              C1CC2(C1)CC(=O)O2       5.92924    1.342410    1.336120   4.2488   64.79 -0.2720  0.0133  0.2853   953.8109  0.130933 -383.763672 -383.756758 -383.755814 -383.795005  26.357 -1601.213460 -1611.095472 -1619.986020 -1493.862358
8325      gdb_8326                C1COC12CC(=O)C2       5.80106    1.310400    1.303990   2.9852   64.89 -0.2367 -0.0236  0.2131   965.6573  0.129177 -383.729147 -383.721831 -383.720887 -383.761496  27.178 -1579.548712 -1589.178465 -1598.069013 -1472.835159
8326      gdb_8327                C1C(=O)CC12COC2       5.94261    1.251310    1.236340   0.9286   64.62 -0.2462 -0.0294  0.2167   989.2135  0.129136 -383.720835 -383.713376 -383.712432 -383.755653  26.966 -1574.332857 -1583.872877 -1592.763424 -1469.168624
8327      gdb_8328                C1C(=O)NC12COC2       6.29089    1.280480    1.271220   1.8951   61.82 -0.2545  0.0263  0.2808   956.7393  0.118917 -399.794862 -399.787722 -399.786778 -399.826821  26.185 -1472.181295 -1481.032309 -1489.329861 -1371.600387
8328      gdb_8329                C1C(=O)OC12COC2       6.31030    1.329680    1.320210   2.6248   57.50 -0.2676  0.0003  0.2679   919.7354  0.106893 -419.677479 -419.670689 -419.669745 -419.709073  24.644 -1410.793344 -1418.975434 -1426.679990 -1316.720960
8329      gdb_8330                 CC1CC2(C1)CCC2       5.15371    1.212960    1.209600   0.0871   82.47 -0.2649  0.0879  0.3528  1138.7264  0.200827 -313.057004 -313.048824 -313.047880 -313.089457  32.009 -2057.605776 -2072.025933 -2084.474456 -1911.356646
8330      gdb_8331                 CC1CC2(CCC2)O1       5.11079    1.326240    1.300920   1.4423   75.18 -0.2360  0.0804  0.3164  1051.8988  0.177003 -348.990080 -348.982155 -348.981211 -349.022573  30.444 -1879.277131 -1892.079570 -1903.342101 -1746.168039
8331      gdb_8332                 CC1CC2(CCO2)C1       5.49055    1.239870    1.231200   1.6210   75.25 -0.2358  0.0788  0.3146  1089.5946  0.177031 -348.985139 -348.977125 -348.976181 -349.017880  30.369 -1876.176609 -1888.923199 -1900.185731 -1743.223140
8332      gdb_8333                 CC1CC2(C1)COC2       5.55137    1.189850    1.185260   2.0283   74.85 -0.2412  0.0704  0.3116  1108.7034  0.177088 -348.975562 -348.967512 -348.966568 -349.008498  30.166 -1870.166955 -1882.890955 -1894.153487 -1737.335850
8333      gdb_8334                 CC1CC2(COC2)O1       5.40632    1.311860    1.283880   2.5590   67.71 -0.2474  0.0644  0.3118  1018.1531  0.153099 -384.906395 -384.898614 -384.897670 -384.939047  28.701 -1690.430807 -1701.545874 -1711.622414 -1570.536428
8334      gdb_8335                 CN1CC2(C1)CCO2       5.74959    1.277960    1.271520   2.2979   72.67 -0.2104  0.0796  0.2900  1049.1196  0.165136 -365.015635 -365.007716 -365.006771 -365.048204  29.377 -1746.708952 -1758.625975 -1769.294883 -1620.024925
8335      gdb_8336               C1CC2(C1)CC(C2)O       5.28294    1.216290    1.210180   1.5205   74.75 -0.2543  0.0790  0.3333  1082.9422  0.177471 -348.981771 -348.973924 -348.972980 -349.013861  30.749 -1874.063159 -1886.914543 -1898.177074 -1740.701181
8336      gdb_8337                 OC1CC2(CCO2)C1       5.63339    1.241280    1.231200   1.3656   67.51 -0.2382  0.0703  0.3085  1035.2144  0.153522 -384.909038 -384.901320 -384.900376 -384.941493  29.186 -1692.089314 -1703.243914 -1713.320453 -1572.071315
8337      gdb_8338                 C1C(CC12COC2)O       5.70629    1.192150    1.185950   1.3217   67.30 -0.2454  0.0626  0.3080  1052.6592  0.153656 -384.899934 -384.892214 -384.891270 -384.932460  28.932 -1686.376472 -1697.529817 -1707.606356 -1566.403026
8338      gdb_8339                C#CCC12CC(C1)C2       4.75489    1.389230    1.310150   0.5596   77.51 -0.2581  0.0555  0.3136   994.6275  0.153839 -310.588069 -310.580659 -310.579715 -310.619912  29.026 -1764.030083 -1775.379211 -1785.455750 -1644.140096
8339      gdb_8340                C#CCC12CC(C1)O2       4.95256    1.394170    1.325240   1.4550   69.84 -0.2383  0.0458  0.2841   957.1543  0.129118 -346.501558 -346.494240 -346.493296 -346.533426  28.073 -1573.410419 -1583.039545 -1591.930092 -1466.651058
8340      gdb_8341                C#CCC12CN(C1)C2       4.92536    1.382930    1.300780   1.5413   73.69 -0.2283  0.0483  0.2766   979.3547  0.142283 -326.611182 -326.603867 -326.602923 -326.643079  28.182 -1629.929527 -1640.449088 -1649.932632 -1516.450800
8341      gdb_8342                N#CCC12CC(C1)C2       4.80158    1.392530    1.317170   3.8904   72.59 -0.3048  0.0349  0.3397   968.5977  0.143719 -326.696848 -326.689831 -326.688887 -326.728487  26.868 -1683.685713 -1694.392272 -1703.875815 -1570.045088
8342      gdb_8343                N#CCC12CC(C1)N2       4.92294    1.412950    1.336790   5.1026   69.25 -0.2490  0.0323  0.2812   944.3547  0.132082 -342.729259 -342.722317 -342.721372 -342.760854  26.273 -1555.419736 -1565.284177 -1574.174097 -1448.128875
8343      gdb_8344                N#CCC12CC(C1)O2       5.00528    1.442070    1.359570   4.7947   65.38 -0.2519  0.0282  0.2801   919.3197  0.118868 -362.608058 -362.601123 -362.600179 -362.639635  25.987 -1491.635956 -1500.616237 -1508.913789 -1391.071364
8344      gdb_8345                N#CCC12CN(C1)C2       4.98151    1.382550    1.305060   3.3787   68.98 -0.2443  0.0273  0.2716   954.8557  0.132089 -342.719145 -342.712214 -342.711270 -342.750834  26.069 -1549.073110 -1558.944454 -1567.835002 -1441.841234
8345      gdb_8346                N=COC12CC(C1)C2       5.52892    1.291500    1.262670   3.4805   71.32 -0.2593  0.0209  0.2802  1010.4874  0.142960 -363.810510 -363.803308 -363.802363 -363.843000  26.974 -1618.333788 -1628.923630 -1638.406546 -1504.971150
8346      gdb_8347                N=COC12CN(C1)C2       5.80143    1.276630    1.247410   2.2071   67.71 -0.2579  0.0143  0.2721   998.7115  0.131342 -379.835512 -379.828386 -379.827442 -379.868161  26.138 -1485.418597 -1495.166949 -1504.057497 -1378.533107
8347      gdb_8348                O=CCC12CC(C1)C2       4.87350    1.263160    1.235290   2.6635   73.04 -0.2478 -0.0215  0.2263  1035.6673  0.153766 -347.765305 -347.757880 -347.756935 -347.798003  27.803 -1738.571415 -1749.910503 -1759.986415 -1618.961925
8348      gdb_8349                O=CCC12CC(C1)O2       5.17624    1.290030    1.256760   2.9518   65.57 -0.2431 -0.0260  0.2171   991.0781  0.128982 -383.679348 -383.671991 -383.671047 -383.711961  26.969 -1548.299391 -1557.903417 -1566.793964 -1441.751501
8349      gdb_8350                O=CCC12CN(C1)C2       5.01326    1.266510    1.234490   2.0644   69.50 -0.2357 -0.0285  0.2072  1015.8540  0.142209 -363.787988 -363.780650 -363.779706 -363.820797  26.963 -1604.201031 -1614.705531 -1624.189075 -1491.038568
8350      gdb_8351                O=CNC12CC(C1)C2       4.52128    1.574370    1.439310   3.4471   69.61 -0.2502  0.0264  0.2766   908.9802  0.143538 -363.839932 -363.832788 -363.831844 -363.871797  27.122 -1636.796358 -1647.422596 -1656.906139 -1523.041527
8351      gdb_8352                O=CNC12CN(C1)C2       4.73656    1.534370    1.408300   3.7478   66.30 -0.2398  0.0198  0.2596   903.8514  0.132017 -379.863591 -379.856572 -379.855628 -379.896114  26.152 -1503.038422 -1512.853918 -1521.744466 -1396.073866
8352      gdb_8353                O=COC12CC(C1)C2       5.57148    1.283640    1.257390   4.1329   66.23 -0.2764  0.0025  0.2790   990.0506  0.130677 -383.713064 -383.705998 -383.705054 -383.745914  26.006 -1569.456485 -1579.243115 -1588.133663 -1463.057314
8353      gdb_8354                O=COC12CN(C1)C2       5.87316    1.262780    1.236540   2.4354   62.92 -0.2613  0.0007  0.2620   981.4400  0.119163 -399.737868 -399.730985 -399.730041 -399.769956  25.145 -1436.417047 -1445.429331 -1453.726882 -1335.917088
8354      gdb_8355                CC#CC12CC(C1)C2       5.98819    1.044990    1.044960   0.2934   83.68 -0.2400  0.0533  0.2933  1220.8917  0.154199 -310.600753 -310.592890 -310.591945 -310.634834  28.993 -1771.989407 -1783.054273 -1793.130185 -1653.503785
8355      gdb_8356                CC#CC12CC(C1)O2       6.21484    1.071820    1.067560   1.9973   76.15 -0.2327  0.0239  0.2566  1169.9281  0.129275 -346.510813 -346.503031 -346.502086 -346.544680  28.131 -1579.218015 -1588.555976 -1597.445896 -1473.713044
8356      gdb_8357                CC#CC12CN(C1)C2       6.35895    1.031270    1.031230   2.3010   79.17 -0.2371  0.0435  0.2806  1210.7614  0.142673 -326.623617 -326.615867 -326.614923 -326.657678  28.108 -1637.732602 -1647.979196 -1657.462740 -1525.611803
8357      gdb_8358                 CCCC12CC(C1)C2       5.02662    1.103140    1.079700   0.2117   83.00 -0.2850  0.0910  0.3760  1232.4435  0.201125 -313.031823 -313.023609 -313.022664 -313.064848  31.615 -2041.804472 -2056.203293 -2068.651189 -1895.914277
8358      gdb_8359                 CCCC12CC(C1)O2       5.19001    1.148120    1.120530   1.6915   75.74 -0.2305  0.0923  0.3228  1170.1916  0.176508 -348.947096 -348.938995 -348.938051 -348.979975  30.696 -1852.304284 -1864.996281 -1876.258813 -1719.437411
8359      gdb_8360                 CCCC12CN(C1)C2       5.26683    1.091120    1.067510   2.0278   78.96 -0.2235  0.0786  0.3021  1220.6730  0.189607 -329.055105 -329.046992 -329.046047 -329.088155  30.759 -1907.809965 -1921.382985 -1933.237885 -1768.312832
8360      gdb_8361                 CCOC12CC(C1)C2       5.20632    1.211350    1.187350   0.9951   76.27 -0.2465  0.0969  0.3434  1124.0716  0.177276 -348.955376 -348.947468 -348.946524 -348.988200  30.072 -1857.500059 -1870.313165 -1881.575696 -1724.598672
8361      gdb_8362                 CCOC12CN(C1)C2       5.45958    1.197160    1.173160   1.8657   72.59 -0.2417  0.0802  0.3219  1112.6844  0.165771 -364.980955 -364.973148 -364.972203 -365.013792  29.185 -1724.946940 -1736.934244 -1747.603152 -1598.431085
8362      gdb_8363                 COCC12CC(C1)C2       5.19079    1.189590    1.163040   1.0035   76.77 -0.2521  0.0892  0.3412  1134.1526  0.177398 -348.943645 -348.935674 -348.934730 -348.976488  29.787 -1850.138750 -1862.912324 -1874.174855 -1717.249287
8363      gdb_8364                 COCC12CC(C1)O2       5.36283    1.200490    1.178690   1.3186   69.14 -0.2344  0.0722  0.3066  1092.7227  0.152581 -384.855947 -384.847987 -384.847043 -384.889135  28.929 -1658.774233 -1669.776976 -1679.853516 -1539.216199
8364      gdb_8365                 COCC12CN(C1)C2       5.43905    1.177230    1.150160   2.6434   72.72 -0.2257  0.0802  0.3059  1121.6822  0.165846 -364.966417 -364.958539 -364.957595 -364.999293  28.961 -1715.824214 -1727.766965 -1738.436501 -1589.332832
8365      gdb_8366                 OCCC12CC(C1)C2       5.15653    1.105730    1.081060   1.2900   75.67 -0.2632  0.0804  0.3436  1169.1415  0.177751 -348.951645 -348.943651 -348.942707 -348.984488  30.332 -1855.158822 -1867.917963 -1879.180495 -1722.269359
8366      gdb_8367                 OCCC12CC(C1)O2       5.30898    1.144630    1.117930   1.6548   68.20 -0.2355  0.0772  0.3126  1110.9327  0.153197 -384.867123 -384.859265 -384.858321 -384.899824  29.414 -1665.787274 -1676.854023 -1686.930562 -1545.923642
8367      gdb_8368                 OCCC12CN(C1)C2       5.41109    1.092800    1.068090   1.8599   71.71 -0.2270  0.0752  0.3022  1157.4711  0.166215 -364.974790 -364.966900 -364.965956 -365.007652  29.473 -1721.078347 -1733.013568 -1743.683104 -1594.578180
8368      gdb_8369                CC1CC11CC(=N)O1       5.07644    1.333670    1.231920   2.8482   70.93 -0.2465  0.0290  0.2755  1026.9304  0.141517 -363.851064 -363.843371 -363.842427 -363.883002  29.147 -1643.781788 -1654.063523 -1663.547067 -1530.072765
8369      gdb_8370                CC1CC11CC(=O)C1       4.69873    1.289280    1.176470   2.8807   72.94 -0.2406 -0.0196  0.2210  1064.1286  0.152094 -347.802882 -347.794874 -347.793929 -347.835600  30.308 -1762.151321 -1773.124571 -1783.200483 -1642.554381
8370      gdb_8371                CC1CC11CC(=O)N1       5.02634    1.297840    1.195810   3.8489   70.18 -0.2365  0.0377  0.2742  1039.0435  0.141377 -363.872183 -363.864218 -363.863274 -363.904564  29.828 -1657.034151 -1667.145203 -1676.628747 -1543.603114
8371      gdb_8372                CC1CC11CC(=O)O1       5.13315    1.332160    1.232300   4.1902   65.68 -0.2698  0.0112  0.2810  1005.7179  0.129508 -383.755660 -383.748144 -383.747200 -383.787468  28.121 -1596.185858 -1605.690109 -1614.580657 -1489.132823
8372      gdb_8373                CC1NC11CC(=O)C1       4.86783    1.292310    1.180270   2.6756   69.43 -0.2407 -0.0245  0.2162  1044.0180  0.140678 -363.846816 -363.838950 -363.838006 -363.879323  29.556 -1641.116130 -1651.289306 -1660.772850 -1527.764159
8373      gdb_8374                CC1OC11CC(=O)C1       5.10853    1.289630    1.178330   2.4662   65.70 -0.2457 -0.0289  0.2168  1028.9440  0.127715 -383.731785 -383.723995 -383.723051 -383.764178  28.956 -1581.204081 -1590.536395 -1599.426942 -1474.518138
8374      gdb_8375                CN1CC12CC(=O)C2       5.01438    1.321450    1.213830   2.6310   69.81 -0.2355 -0.0243  0.2112  1020.7422  0.140358 -363.836027 -363.828249 -363.827305 -363.868306  29.347 -1634.345935 -1644.574332 -1654.057876 -1520.850893
8375      gdb_8376                OC1CC11CC(=N)O1       5.21528    1.361600    1.251520   3.6821   63.86 -0.2497  0.0283  0.2780   969.4953  0.117889 -399.771133 -399.763766 -399.762822 -399.802739  27.890 -1457.291134 -1465.999703 -1474.297255 -1356.488715
8376      gdb_8377                OC1CC11CC(=O)C1       4.75932    1.328320    1.203560   3.9676   65.90 -0.2403 -0.0187  0.2216  1002.2524  0.128472 -383.724724 -383.717017 -383.716072 -383.757071  29.076 -1576.773240 -1586.157637 -1595.047557 -1470.058432
8377      gdb_8378                OC1CC11CC(=O)N1       5.13741    1.327390    1.217550   4.8409   63.15 -0.2399  0.0361  0.2760   980.3309  0.117732 -399.792699 -399.785060 -399.784116 -399.824735  28.567 -1470.823993 -1479.361880 -1487.659432 -1370.291403
8378      gdb_8379                OC1CC11CC(=O)O1       5.26884    1.361620    1.252740   4.7512   58.66 -0.2727  0.0100  0.2826   947.8131  0.105884 -419.675763 -419.668574 -419.667630 -419.707240  26.856 -1409.716539 -1417.648253 -1425.352808 -1315.570736
8379      gdb_8380                 CC1CC11CC(C)C1       4.37741    1.225640    1.125930   0.1203   83.25 -0.2504  0.0912  0.3417  1187.4487  0.199592 -313.056452 -313.047642 -313.046698 -313.089653  33.706 -2057.259391 -2071.284217 -2083.732741 -1911.479638
8380      gdb_8381                 CC1CC11CC(C)O1       4.13128    1.355480    1.239800   1.5250   75.89 -0.2194  0.0867  0.3061  1089.3495  0.175593 -348.983220 -348.974656 -348.973711 -349.016370  32.232 -1874.972419 -1887.373880 -1898.635784 -1742.275601
8381      gdb_8382                 CC1CC11CC(O)C1       4.59809    1.212390    1.119150   1.5112   75.64 -0.2553  0.0790  0.3343  1137.4191  0.176258 -348.981112 -348.972663 -348.971719 -349.013801  32.419 -1873.649630 -1886.123254 -1897.385786 -1740.663530
8382      gdb_8383                 CC1CC2(CC2O)C1       3.86937    1.350900    1.208400   1.5286   75.42 -0.2290  0.0753  0.3043  1088.6516  0.175712 -348.975473 -348.966640 -348.965695 -349.010588  32.656 -1870.111107 -1882.343767 -1893.605671 -1738.647344
8383      gdb_8384                 CC1CC2(CC2O)O1       4.13468    1.408500    1.276080   1.2607   68.80 -0.2229  0.0706  0.2935  1023.2739  0.152073 -384.904030 -384.895811 -384.894867 -384.936801  30.951 -1688.946749 -1699.786967 -1709.863506 -1569.127043
8384      gdb_8385                 CC1NC11CC(O)C1       4.87475    1.203780    1.116310   2.1033   72.14 -0.2375  0.0743  0.3118  1121.5121  0.164761 -365.025345 -365.016988 -365.016044 -365.058080  31.719 -1752.802064 -1764.444239 -1775.113774 -1626.222204
8385      gdb_8386                 CC1NC11CN(C)C1       4.93079    1.252120    1.157760   1.1181   77.13 -0.2126  0.0758  0.2883  1127.0785  0.176715 -345.133840 -345.125381 -345.124437 -345.166517  31.752 -1808.612715 -1821.079436 -1832.341968 -1675.258895
8386      gdb_8387                 CC1OC11CC(C)C1       3.71674    1.435810    1.272240   1.7925   75.18 -0.2531  0.0776  0.3307  1062.4027  0.175632 -348.987480 -348.978992 -348.978047 -349.020393  32.109 -1877.645607 -1890.094759 -1901.356663 -1744.800070
8387      gdb_8388                 CC1OC11CC(O)C1       3.79612    1.461620    1.290570   1.7440   68.35 -0.2537  0.0673  0.3210  1008.7394  0.151962 -384.910793 -384.902572 -384.901627 -384.943500  30.915 -1693.190592 -1704.029555 -1714.105467 -1573.330725
8388      gdb_8389                 CC1OC11CN(C)C1       5.01832    1.256620    1.157910   2.3680   73.14 -0.2133  0.0842  0.2975  1110.5445  0.163754 -365.018060 -365.009635 -365.008691 -365.050797  31.155 -1748.230661 -1759.830165 -1770.499701 -1621.652056
8389      gdb_8390                 CN1CC11CC(O)C1       4.74613    1.257800    1.162970   1.2245   72.38 -0.2271  0.0753  0.3024  1087.3311  0.164514 -365.015489 -365.007250 -365.006306 -365.047912  31.464 -1746.617336 -1758.333556 -1769.003092 -1619.841692
8390      gdb_8391                 OC1CC11CC(O)C1       4.63984    1.225110    1.128860   0.2651   68.24 -0.2341  0.0709  0.3050  1082.9297  0.152216 -384.900287 -384.891808 -384.890864 -384.933469  31.506 -1686.597982 -1697.275048 -1707.351588 -1567.036183
8391      gdb_8392              CC(=O)C12CC(C1)C2       3.87076    1.669870    1.448180   2.7370   72.66 -0.2368 -0.0155  0.2213   928.9452  0.153563 -347.776311 -347.768596 -347.767651 -347.809690  28.634 -1745.477779 -1756.634889 -1766.710801 -1626.295623
8392      gdb_8393              CC(=O)C12CC(C1)O2       3.94778    1.737040    1.504510   1.7408   65.55 -0.2483 -0.0253  0.2230   878.4970  0.128620 -383.688513 -383.680919 -383.679975 -383.721473  27.783 -1554.050511 -1563.505817 -1572.396364 -1447.720366
8393      gdb_8394              CC(=O)C12CN(C1)C2       4.01901    1.645430    1.429460   2.2779   68.52 -0.2231 -0.0256  0.1975   917.4407  0.141990 -363.797481 -363.789874 -363.788930 -363.830458  27.827 -1610.157974 -1620.493674 -1629.977218 -1497.100932
8394      gdb_8395              NC(=O)C12CC(C1)C2       4.03011    1.686690    1.468790   3.4559   69.01 -0.2373  0.0272  0.2645   896.4065  0.143159 -363.847903 -363.840231 -363.839287 -363.881430  28.373 -1641.798232 -1652.093145 -1661.576689 -1529.086321
8395      gdb_8396              NC(=O)C12CC(C1)O2       4.11313    1.761670    1.532200   2.1692   61.71 -0.2486  0.0196  0.2682   844.1514  0.118691 -399.762578 -399.755275 -399.754331 -399.794751  27.284 -1451.922794 -1460.671525 -1468.969076 -1351.476173
8396      gdb_8397              NC(=O)C12CN(C1)C2       4.18994    1.661570    1.449650   3.4014   64.98 -0.2239  0.0174  0.2413   884.6829  0.131594 -379.869353 -379.861800 -379.860856 -379.903593  27.550 -1506.654129 -1516.134535 -1525.025083 -1400.767005
8397      gdb_8398      [O-]C(=O)C12CC(C1)[NH2+]2       4.06130    1.760990    1.529750  10.2244   62.82 -0.1945  0.0211  0.2156   840.9219  0.120190 -399.729422 -399.722518 -399.721574 -399.761419  25.651 -1431.117106 -1440.116212 -1448.413764 -1330.560043
8398      gdb_8399               CC(C)C12CC(C1)C2       3.51676    1.631360    1.415800   0.2005   82.05 -0.2819  0.0836  0.3655  1010.4736  0.200742 -313.032520 -313.024290 -313.023346 -313.065012  32.285 -2042.241846 -2056.630627 -2069.079151 -1896.017188
8399      gdb_8400               CC(C)C12CC(C1)O2       3.59141    1.729590    1.479550   1.7024   74.84 -0.2311  0.0847  0.3158   952.1084  0.176203 -348.947910 -348.939823 -348.938878 -348.980186  31.311 -1852.815076 -1865.515859 -1876.777763 -1719.569815
8400      gdb_8401               CC(C)C12CN(C1)C2       3.63414    1.614010    1.402540   2.0136   77.98 -0.2227  0.0705  0.2933   996.8438  0.189070 -329.055911 -329.047734 -329.046790 -329.088509  31.501 -1908.315737 -1921.848596 -1933.704124 -1768.534970
8401      gdb_8402               CC(O)C12CC(C1)C2       3.63238    1.636700    1.433170   1.4024   74.94 -0.2568  0.0725  0.3293   965.1435  0.177293 -348.957227 -348.949251 -348.948307 -348.989481  31.075 -1858.661578 -1871.432013 -1882.694545 -1725.402511
8402      gdb_8403               CC(O)C12CC(C1)O2       3.71945    1.758820    1.515990   2.0526   67.71 -0.2431  0.0776  0.3207   900.1436  0.152850 -384.873568 -384.865822 -384.864878 -384.905498  29.926 -1669.831569 -1680.968599 -1691.045139 -1549.484128
8403      gdb_8404               CC(O)C12CN(C1)C2       3.75800    1.615540    1.416790   1.6741   70.95 -0.2240  0.0601  0.2841   952.7591  0.165609 -364.979701 -364.971770 -364.970825 -365.012081  30.310 -1724.160044 -1736.069537 -1746.738445 -1597.357417
8404      gdb_8405                 CC1(CC12CCC2)C       3.44416    1.579920    1.367330   0.0893   82.64 -0.2458  0.0862  0.3320  1040.7934  0.199493 -313.056286 -313.047451 -313.046507 -313.089210  33.936 -2057.155225 -2071.164363 -2083.612887 -1911.201651
8405      gdb_8406                 CC1(C)CC11CCO1       3.42516    1.674950    1.462890   1.5606   75.56 -0.2195  0.0851  0.3047   974.3220  0.175582 -348.978829 -348.970197 -348.969253 -349.011651  32.375 -1872.217027 -1884.575817 -1895.838348 -1739.314386
8406      gdb_8407                 CC1(CC12COC2)C       3.44456    1.595730    1.406230   1.9751   75.10 -0.2387  0.0668  0.3054   991.0891  0.175901 -348.973744 -348.965223 -348.964279 -349.006341  32.049 -1869.026144 -1881.454587 -1892.717119 -1735.982313
8407      gdb_8408               CC1(C2(N1)COC2)C       3.59484    1.601710    1.392590   2.1521   71.67 -0.2387  0.0596  0.2983   975.3848  0.164326 -365.020132 -365.011725 -365.010781 -365.052646  31.373 -1749.530860 -1761.141659 -1771.811195 -1622.812320
8408      gdb_8409               CC1(C2(O1)CCC2)C       3.50072    1.634120    1.410410   1.7375   75.31 -0.2510  0.0766  0.3276   994.0615  0.175158 -348.992109 -348.983487 -348.982543 -349.024801  32.657 -1880.550347 -1892.915411 -1904.177943 -1747.566129
8409      gdb_8410               CC1(C2(O1)COC2)C       3.72285    1.608350    1.382090   2.1237   67.92 -0.2509  0.0651  0.3160   962.7004  0.151328 -384.907435 -384.899036 -384.898092 -384.940019  30.865 -1691.083417 -1701.810683 -1711.887223 -1571.146367
8410      gdb_8411                 CC1(O)CC11CCC1       3.32727    1.652680    1.480150   1.2169   75.66 -0.2417  0.0742  0.3160   971.1997  0.175779 -348.981307 -348.972772 -348.971828 -349.013908  32.836 -1873.771994 -1886.191653 -1897.454184 -1740.730674
8411      gdb_8412                 CC1(O)CC11CCO1       3.56242    1.680100    1.482660   2.3686   68.69 -0.2209  0.0698  0.2907   932.1664  0.151660 -384.898840 -384.890473 -384.889529 -384.931393  31.317 -1685.689977 -1696.437324 -1706.513863 -1565.733474
8412      gdb_8413                 CC1(O)CC11COC1       3.54989    1.618250    1.441590   3.0717   68.20 -0.2387  0.0644  0.3031   942.0588  0.152133 -384.898306 -384.890043 -384.889098 -384.930682  30.957 -1685.354887 -1696.167495 -1706.243407 -1565.287315
8413      gdb_8414               CC1(C)CC2C(O)C12       3.34475    1.839080    1.543190   1.4775   74.56 -0.2450  0.0748  0.3199   923.3104  0.176340 -348.976555 -348.968317 -348.967373 -349.008261  32.629 -1870.790072 -1883.396100 -1894.658631 -1737.187130
8414      gdb_8415               CC1(C)OC2C(O)C12       3.57579    1.908470    1.603180   1.7557   66.96 -0.2331  0.0685  0.3015   868.4212  0.152242 -384.899584 -384.891694 -384.890750 -384.931055  30.983 -1686.156844 -1697.203512 -1707.280052 -1565.521376
8415      gdb_8416               CC1(O)CC2C(O)C12       3.41988    1.858610    1.563390   0.8725   67.43 -0.2400  0.0678  0.3078   877.3402  0.152609 -384.903771 -384.895805 -384.894860 -384.935277  31.494 -1688.784224 -1699.783202 -1709.859114 -1568.170719
8416      gdb_8417               CC1C2CC(C)(C)C12       3.29150    1.752640    1.479940   0.1781   81.86 -0.2464  0.0839  0.3303   988.4199  0.199723 -313.048861 -313.040261 -313.039317 -313.080969  34.020 -2052.495970 -2066.652573 -2079.101097 -1906.030350
8417      gdb_8418               CC1C2CC(C)(O)C12       3.39180    1.823590    1.539800   1.4170   74.90 -0.2473  0.0734  0.3208   930.9359  0.176167 -348.980754 -348.972444 -348.971500 -349.012593  32.800 -1873.424982 -1885.985830 -1897.248361 -1739.905499
8418      gdb_8419                 CC1C2N1CC2(C)C       3.40021    1.775840    1.494640   1.6442   78.12 -0.2218  0.0751  0.2969   964.1598  0.188186 -329.086508 -329.078027 -329.077083 -329.118567  33.144 -1927.515630 -1940.857727 -1952.713254 -1787.396636
8419      gdb_8420                 CC1C2N1CC2(C)O       3.49871    1.853620    1.557920   1.8071   71.22 -0.2272  0.0633  0.2905   905.3061  0.164474 -365.018170 -365.009955 -365.009011 -365.049964  31.977 -1748.299687 -1760.030968 -1770.700504 -1621.129341
8420      gdb_8421               CC1C2OC(C)(C)C12       3.50728    1.822740    1.535720   1.5005   74.74 -0.2303  0.0870  0.3173   934.0620  0.175435 -348.973387 -348.964993 -348.964049 -349.005372  32.654 -1868.802123 -1881.310260 -1892.572792 -1735.374257
8421      gdb_8422               CN1C2CC(C)(C)C12       3.36680    1.813200    1.531530   1.0329   78.54 -0.2248  0.0806  0.3054   949.3635  0.187743 -329.081777 -329.073292 -329.072348 -329.113803  33.184 -1924.546885 -1937.886471 -1949.741999 -1784.407183
8422      gdb_8423               CN1C2CC(C)(O)C12       3.48312    1.879530    1.590930   2.2889   71.57 -0.2246  0.0694  0.2940   893.8929  0.164146 -365.013030 -365.004808 -365.003863 -365.044840  31.996 -1745.074291 -1756.801179 -1767.470087 -1617.913985
8423      gdb_8424                 CC1(C)CC2CC2C1       3.48688    1.652160    1.639510   0.1822   80.51 -0.2610  0.0837  0.3446   957.2297  0.201462 -313.078918 -313.070899 -313.069955 -313.110531  32.468 -2071.357008 -2085.878194 -2098.326718 -1924.580771
8424      gdb_8425                 CC1(C)CC2CC2O1       3.72008    1.708260    1.687510   1.3672   73.85 -0.2309  0.0823  0.3132   909.4975  0.176786 -349.005130 -348.997275 -348.996330 -349.036792  31.240 -1888.721141 -1901.567506 -1912.829410 -1755.090590
8425      gdb_8426                 CC1(C)CC2CN2C1       3.56584    1.686870    1.662960   1.5412   76.91 -0.2224  0.0809  0.3032   929.5746  0.189828 -329.115259 -329.107379 -329.106435 -329.146813  31.520 -1945.557142 -1959.276371 -1971.131898 -1805.121255
8426      gdb_8427                 CC1(C)CC2OC2C1       3.56140    1.730160    1.719530   1.7746   73.42 -0.2550  0.0857  0.3407   897.5102  0.177412 -349.010187 -349.002522 -349.001578 -349.041401  30.783 -1891.894454 -1904.860045 -1916.122577 -1757.982779
8427      gdb_8428                 CC1(C)OC2CC2O1       3.86925    1.824380    1.782740   0.9240   66.97 -0.2401  0.0886  0.3287   849.0293  0.152301 -384.931314 -384.923657 -384.922713 -384.962749  29.951 -1706.067704 -1717.260582 -1727.337122 -1585.409646
8428      gdb_8429                 CC1(O)CC2CC2C1       3.58440    1.671410    1.661000   1.1932   73.44 -0.2555  0.0769  0.3324   910.6771  0.177750 -349.007726 -348.999977 -348.999032 -349.039086  31.364 -1890.350155 -1903.263035 -1914.524939 -1756.530095
8429      gdb_8430                 CC1(O)CC2CN2C1       3.67456    1.705380    1.682310   1.9469   69.88 -0.2239  0.0700  0.2938   884.0310  0.165974 -365.043399 -365.035737 -365.034793 -365.074777  30.486 -1764.131112 -1776.209405 -1786.878941 -1636.699722
8430      gdb_8431                 CC1(O)CC2NC2C1       3.62402    1.728690    1.716440   1.3644   70.33 -0.2367  0.0797  0.3164   874.5749  0.166645 -365.053298 -365.045811 -365.044867 -365.084329  30.392 -1770.342824 -1782.530931 -1793.200466 -1642.693688
8431      gdb_8432                 CC1(O)CC2OC2C1       3.65059    1.752500    1.741920   1.1484   66.36 -0.2577  0.0758  0.3335   851.3208  0.153742 -384.938555 -384.931137 -384.930193 -384.969600  29.662 -1710.611497 -1721.954349 -1732.030889 -1589.708710
8432      gdb_8433                 CC1(C)CC2CC12O       2.69539    2.056530    1.765620   1.1319   74.35 -0.2442  0.0744  0.3186   891.5690  0.175582 -348.980505 -348.972046 -348.971101 -349.012374  33.352 -1873.268732 -1885.736081 -1896.997985 -1739.768075
8433      gdb_8434                 CC1(C)OC2CC12O       2.79748    2.121780    1.797010   2.1383   67.32 -0.2268  0.0695  0.2963   848.7278  0.151237 -384.901189 -384.892936 -384.891992 -384.932920  32.059 -1687.163996 -1697.982878 -1708.059418 -1566.691680
8434      gdb_8435                 CC1(O)CC2CC12O       2.76603    2.135020    1.804030   2.1995   67.45 -0.2237  0.0641  0.2878   842.7785  0.152156 -384.911301 -384.903196 -384.902252 -384.942893  31.937 -1693.509367 -1704.421121 -1714.497660 -1572.949827
8435      gdb_8436                 CC12CC1CC2(C)C       2.61968    2.032840    1.728160   0.2841   81.59 -0.2419  0.0841  0.3260   937.8001  0.199433 -313.056042 -313.047415 -313.046471 -313.088012  34.367 -2057.002112 -2071.141773 -2083.590296 -1910.449895
8436      gdb_8437                 CC12CC1CC2(C)O       2.68511    2.091440    1.756870   1.0503   74.78 -0.2378  0.0749  0.3127   892.3058  0.175565 -348.984822 -348.976335 -348.975391 -349.016745  33.370 -1875.977689 -1888.427467 -1899.689999 -1742.510917
8437      gdb_8438                 CC12CC1OC2(C)C       2.72068    2.095220    1.763420   1.7235   74.38 -0.2259  0.0829  0.3088   894.2154  0.174943 -348.978764 -348.970249 -348.969305 -349.010748  33.179 -1872.176239 -1884.608447 -1895.870979 -1738.747745
8438      gdb_8439                 CC12CN1CC2(C)C       2.70496    2.047560    1.744220   1.6680   77.71 -0.2245  0.0782  0.3027   914.7076  0.187739 -329.095419 -329.086863 -329.085919 -329.127436  33.538 -1933.107363 -1946.402396 -1958.257924 -1792.962013
8439      gdb_8440                 CC12CN1CC2(C)O       2.77523    2.108400    1.771990   2.4420   70.98 -0.2238  0.0672  0.2911   869.2935  0.163824 -365.023075 -365.014669 -365.013724 -365.054993  32.567 -1751.377619 -1762.989046 -1773.657954 -1624.285084
8440      gdb_8441                 CC12NC1CC2(C)C       2.65641    2.054450    1.753960   1.6800   78.38 -0.2194  0.0799  0.2993   914.8985  0.187941 -329.098161 -329.089645 -329.088701 -329.130067  33.654 -1934.827993 -1948.148126 -1960.003654 -1794.612989
8441      gdb_8442                 CC12NC1CC2(C)O       2.71644    2.115980    1.783760   0.6450   71.48 -0.2218  0.0774  0.2993   869.3280  0.164105 -365.026511 -365.018130 -365.017186 -365.058361  32.679 -1753.533740 -1765.160854 -1775.830390 -1626.398534
8442      gdb_8443                 CC12OC1CC2(C)C       2.68317    2.068210    1.767700   1.8054   74.34 -0.2424  0.0830  0.3255   897.0851  0.174946 -348.984841 -348.976321 -348.975376 -349.016843  33.107 -1875.989611 -1888.418682 -1899.680586 -1742.572413
8443      gdb_8444                 CC12OC1CC2(C)O       2.74151    2.129720    1.797100   1.6744   67.51 -0.2461  0.0717  0.3178   851.8638  0.151133 -384.912235 -384.903873 -384.902929 -384.944162  32.087 -1694.095460 -1704.845944 -1714.922484 -1573.746136
8444      gdb_8445              CC12CC(C1)C(=N)O2       4.03063    1.941130    1.655690   3.2636   69.85 -0.2524  0.0341  0.2865   834.5278  0.143726 -363.867087 -363.860373 -363.859428 -363.897544  27.101 -1653.836365 -1664.732431 -1674.215347 -1539.198001
8445      gdb_8446              CC12CC(C1)C(=O)C2       4.13178    1.773270    1.558270   3.1833   71.75 -0.2318 -0.0032  0.2286   876.2447  0.154909 -347.823449 -347.816499 -347.815555 -347.854176  27.992 -1775.057299 -1786.694453 -1796.770993 -1654.210988
8446      gdb_8447              CC12CC(C1)C(=O)N2       4.07859    1.870770    1.614970   3.9444   68.35 -0.2367  0.0232  0.2598   842.5786  0.143737 -363.882703 -363.875888 -363.874943 -363.913207  27.508 -1663.635546 -1674.468233 -1683.951149 -1549.026674
8447      gdb_8448              CC12CC(C1)C(=O)O2       4.05357    1.946600    1.664270   4.4569   64.52 -0.2605  0.0159  0.2765   815.1509  0.131602 -383.768635 -383.762068 -383.761124 -383.799026  26.120 -1604.327787 -1614.427545 -1623.318092 -1496.385572
8448      gdb_8449              CC12CC(O1)C(=O)C2       4.36688    1.811650    1.601920   3.1718   64.41 -0.2310 -0.0172  0.2138   833.0872  0.130371 -383.741857 -383.735017 -383.734073 -383.772575  26.880 -1587.524351 -1597.452799 -1606.343346 -1479.787331
8449      gdb_8450              OC12CC(C1)C(=O)C2       4.21607    1.801030    1.582520   2.3419   64.40 -0.2389 -0.0091  0.2298   825.7191  0.131315 -383.748750 -383.742079 -383.741135 -383.779238  26.842 -1591.849771 -1601.884267 -1610.774815 -1483.968424
8450      gdb_8451                CC1=CC2(C)CC1C2       4.09853    1.681050    1.482910   0.1885   80.89 -0.2108  0.0257  0.2365   957.7274  0.177410 -311.852095 -311.844439 -311.843495 -311.883372  30.674 -1929.366154 -1942.338020 -1953.600552 -1795.750035
8451      gdb_8452                CC1=CC2(C)CC1O2       4.35716    1.708930    1.517480   1.7573   73.05 -0.2219  0.0124  0.2342   915.0390  0.153048 -347.772057 -347.764515 -347.763571 -347.803351  29.489 -1742.808356 -1754.074025 -1764.150565 -1622.317843
8452      gdb_8453                CC1=CC2(O)CC1C2       4.19498    1.701800    1.504240   1.5149   73.16 -0.2170  0.0199  0.2369   906.4066  0.153829 -347.777803 -347.770426 -347.769482 -347.808836  29.531 -1746.414023 -1757.783231 -1767.859770 -1625.759730
8453      gdb_8454               CC12CC(C1)C(O)C2       3.81369    1.737060    1.568450   1.3408   74.50 -0.2560  0.0831  0.3391   912.6234  0.178438 -349.001471 -348.994000 -348.993056 -349.032530  30.381 -1886.425086 -1899.512414 -1910.774945 -1752.416146
8454      gdb_8455               CC12CC(O1)C(O)C2       3.89077    1.824120    1.663900   2.2269   66.91 -0.2419  0.0826  0.3246   855.4821  0.154593 -384.928271 -384.921172 -384.920228 -384.959089  28.705 -1704.158194 -1715.701222 -1725.777762 -1583.112963
8455      gdb_8456                 CC1CC2(C)CC1C2       3.75430    1.694540    1.526180   0.0764   81.66 -0.2855  0.0877  0.3732   970.2513  0.202022 -313.075988 -313.068278 -313.067333 -313.107220  31.573 -2069.518407 -2084.233493 -2096.681389 -1922.503088
8456      gdb_8457                 CC1CC2(C)CC1O2       3.86311    1.770790    1.607240   1.5867   74.31 -0.2398  0.0897  0.3295   914.9159  0.177695 -349.001683 -348.994126 -348.993182 -349.032866  30.350 -1886.558118 -1899.591480 -1910.854011 -1752.626989
8457      gdb_8458                 CC1CC2(O)CC1C2       3.83946    1.717930    1.546540   1.3363   74.07 -0.2503  0.0785  0.3289   918.9575  0.178531 -349.001986 -348.994553 -348.993609 -349.032979  30.405 -1886.748253 -1899.859426 -1911.121958 -1752.697898
8458      gdb_8459                 CC1CC2(O)CN1C2       3.94353    1.771840    1.585230   0.6886   70.47 -0.2257  0.0683  0.2940   887.0205  0.167128 -365.030785 -365.023600 -365.022656 -365.061545  29.412 -1756.215713 -1768.593328 -1779.262864 -1628.396523
8459      gdb_8460                 CC1OC2(C)CC1C2       3.69168    1.856730    1.624280   1.3411   74.88 -0.2325  0.0930  0.3255   905.0254  0.177633 -349.000218 -348.992704 -348.991759 -349.031312  30.358 -1885.638817 -1898.699162 -1909.961066 -1751.651840
8460      gdb_8461                 OC1CC2(O)CC1C2       3.91010    1.758720    1.588270   1.7064   67.00 -0.2479  0.0743  0.3222   862.2058  0.154884 -384.927366 -384.920161 -384.919217 -384.958205  29.236 -1703.590299 -1715.066811 -1725.143350 -1582.558245
8461      gdb_8462              CC12CC(=O)C1(C)N2       3.01970    2.013810    1.505030   3.9097   69.85 -0.2295 -0.0106  0.2189   894.4914  0.140635 -363.848659 -363.840552 -363.839608 -363.880798  30.261 -1642.272629 -1652.294575 -1661.778119 -1528.689735
8462      gdb_8463              CC12CC(=O)C1(C)O2       3.09659    2.030640    1.491450   3.1338   65.94 -0.2372 -0.0215  0.2156   881.5831  0.127626 -383.734138 -383.726026 -383.725082 -383.766391  29.742 -1582.680609 -1591.810865 -1600.701413 -1475.906816
8463      gdb_8464              CC12CC1(C)C(=N)O2       2.90921    2.106140    1.569640   2.9374   70.53 -0.2528  0.0258  0.2786   883.4288  0.140944 -363.850707 -363.842697 -363.841753 -363.882658  30.076 -1643.557768 -1653.640582 -1663.124126 -1529.856902
8464      gdb_8465              CC12CC1(C)C(=O)C2       2.93002    1.994130    1.517310   3.3756   73.38 -0.2343 -0.0017  0.2326   911.5078  0.152285 -347.812167 -347.803912 -347.802968 -347.844487  30.905 -1767.977742 -1778.795997 -1788.872537 -1648.131053
8465      gdb_8466              CC12CC1(C)C(=O)N2       2.99441    2.029400    1.541420   3.7860   69.36 -0.2377  0.0145  0.2522   887.0160  0.141387 -363.871242 -363.863239 -363.862295 -363.903156  30.074 -1656.443665 -1666.530872 -1676.014416 -1542.719581
8466      gdb_8467              CC12CC1(C)C(=O)O2       2.90856    2.118180    1.578950   4.4224   65.19 -0.2648  0.0077  0.2725   864.3477  0.128905 -383.754261 -383.746387 -383.745443 -383.786183  29.058 -1595.307973 -1604.587576 -1613.478124 -1488.326474
8467      gdb_8468              CC12CC1(N)C(=N)O2       2.95805    2.123840    1.586750   1.8755   67.09 -0.2376  0.0227  0.2602   857.4186  0.130352 -379.895787 -379.888024 -379.887079 -379.927412  29.535 -1523.241702 -1532.590331 -1541.480251 -1415.713642
8468      gdb_8469              CC12CC1(N)C(=O)O2       2.95560    2.135550    1.596110   3.5403   61.75 -0.2418  0.0047  0.2465   838.3515  0.118313 -399.799033 -399.791422 -399.790478 -399.830590  28.534 -1474.798635 -1483.354092 -1491.651644 -1373.965468
8469      gdb_8470              CC12CC1(O)C(=N)N2       2.99997    2.083810    1.574920   2.9552   67.63 -0.2173  0.0157  0.2330   858.1128  0.129660 -379.882661 -379.874788 -379.873844 -379.914430  29.916 -1515.005019 -1524.284622 -1533.175169 -1407.567320
8470      gdb_8471              CC12CC1(O)C(=N)O2       3.01160    2.121650    1.596020   2.4822   63.60 -0.2570  0.0189  0.2759   839.1533  0.117274 -399.769350 -399.761663 -399.760719 -399.800936  28.888 -1456.172285 -1464.680052 -1472.977604 -1355.357317
8471      gdb_8472              CC12CC1(O)C(=O)C2       3.02405    2.012110    1.545520   3.3974   66.37 -0.2337 -0.0076  0.2261   866.8526  0.128647 -383.732205 -383.724263 -383.723319 -383.764150  29.716 -1581.467635 -1590.704567 -1599.595115 -1474.500568
8472      gdb_8473              CC12CC1(O)C(=O)N2       3.10371    2.042880    1.568670   3.6346   62.33 -0.2359  0.0070  0.2429   842.5592  0.117697 -399.790177 -399.782485 -399.781541 -399.821746  28.901 -1469.241415 -1477.746044 -1486.043596 -1368.415779
8473      gdb_8474              CC12CC1(O)C(=O)O2       3.00310    2.134730    1.605070   4.1646   58.31 -0.2616  0.0001  0.2618   820.3610  0.105323 -419.672324 -419.664826 -419.663882 -419.703803  27.805 -1407.558535 -1415.296349 -1423.000904 -1313.413988
8474      gdb_8475                CC12CC1(O)CC2=O       2.98345    2.025520    1.514600   3.9658   66.46 -0.2338 -0.0053  0.2285   869.7947  0.128290 -383.731985 -383.723744 -383.722800 -383.764702  29.933 -1581.329583 -1590.378890 -1599.269437 -1474.846953
8475      gdb_8476              OC12CC1(O)C(=O)C2       3.05699    2.051830    1.540300   3.8334   59.47 -0.2344 -0.0106  0.2237   825.7838  0.104709 -419.650666 -419.642917 -419.641973 -419.682505  28.679 -1393.967945 -1401.548254 -1409.252810 -1300.049301
8476      gdb_8477               CC12CC(O)C1(C)N2       2.85767    1.950680    1.543540   1.0128   72.29 -0.2169  0.0774  0.2943   924.2155  0.164204 -365.027309 -365.018740 -365.017795 -365.059609  32.634 -1754.034492 -1765.543635 -1776.212543 -1627.181665
8477      gdb_8478               CC12CC(O)C1(C)O2       2.91658    1.963750    1.529640   1.7033   68.35 -0.2403  0.0709  0.3112   911.4571  0.151112 -384.914809 -384.906221 -384.905277 -384.947235  32.169 -1695.710668 -1706.319335 -1716.395875 -1575.674471
8478      gdb_8479               CC12CC1(C)C(O)C2       2.76649    1.911990    1.539440   1.6654   75.41 -0.2407  0.0732  0.3139   946.9565  0.175768 -348.985369 -348.976724 -348.975780 -349.017766  33.234 -1876.320936 -1888.671568 -1899.934100 -1743.151604
8479      gdb_8480               CC12CC1(O)C(O)C2       2.85349    1.957810    1.594530   1.8200   68.33 -0.2217  0.0614  0.2831   893.9433  0.152510 -384.909707 -384.901525 -384.900581 -384.941684  31.602 -1692.509117 -1703.372553 -1713.449093 -1572.191169
8480      gdb_8481                 CC12CC1(O)CC2O       2.83899    1.943260    1.554640   1.9113   68.21 -0.2454  0.0748  0.3203   899.5276  0.152157 -384.908644 -384.900268 -384.899324 -384.940819  32.075 -1691.842075 -1702.583774 -1712.660314 -1571.648374
8481      gdb_8482                 CC1CC2(C)CC12C       2.88242    1.839580    1.434180   0.3167   82.66 -0.2341  0.0840  0.3181  1014.2781  0.199299 -313.060515 -313.051594 -313.050650 -313.093035  34.527 -2059.808960 -2073.764133 -2086.212656 -1913.601873
8482      gdb_8483                 CC1CC2(C)CC12O       2.99451    1.848890    1.455510   1.0296   75.41 -0.2357  0.0795  0.3153   969.3101  0.175637 -348.984135 -348.975428 -348.974484 -349.016516  33.419 -1875.546590 -1887.858316 -1899.120848 -1742.367217
8483      gdb_8484                 CC1CC2(C)OC12C       2.99668    1.922940    1.454700   1.8073   75.46 -0.2364  0.0887  0.3252   969.2818  0.174785 -348.992357 -348.983543 -348.982599 -349.024911  33.329 -1880.705969 -1892.950552 -1904.213084 -1747.635155
8484      gdb_8485                 CC1CC2(O)CC12C       2.91932    1.876370    1.461830   0.9990   75.25 -0.2384  0.0807  0.3191   962.3559  0.175649 -348.983388 -348.974716 -348.973772 -349.015713  33.399 -1875.077841 -1887.411530 -1898.674062 -1741.863328
8485      gdb_8486                 CC1CC2(O)CC12O       2.98441    1.894650    1.470110   2.0165   67.90 -0.2199  0.0677  0.2876   921.3523  0.151592 -384.903835 -384.895190 -384.894245 -384.936642  32.432 -1688.824384 -1699.397283 -1709.473195 -1569.027269
8486      gdb_8487                 CC1OC2(C)CC12C       2.82317    1.972490    1.490320   1.6459   75.56 -0.2223  0.0851  0.3074   962.8658  0.175002 -348.983282 -348.974539 -348.973594 -349.015734  33.207 -1875.011325 -1887.300461 -1898.562365 -1741.876505
8487      gdb_8488                 CC1OC2(C)CC12O       2.92164    1.982650    1.510720   1.9630   68.49 -0.2231  0.0742  0.2973   918.4079  0.151345 -384.904936 -384.896470 -384.895526 -384.937146  32.061 -1689.515272 -1700.200495 -1710.277035 -1569.343533
8488      gdb_8489                 CN1CC2(O)CC12C       3.02627    1.949140    1.523730   1.8014   72.34 -0.2020  0.0773  0.2793   920.6884  0.163712 -365.014934 -365.006380 -365.005435 -365.047150  32.585 -1746.269068 -1757.787623 -1768.456531 -1619.363531
8489      gdb_8490                 OC1CC2(O)CC12O       3.02862    1.946350    1.500600   1.0458   61.00 -0.2254  0.0683  0.2938   867.5098  0.128308 -420.829366 -420.821111 -420.820167 -420.861621  31.045 -1505.761184 -1514.801078 -1523.691626 -1398.732621
8490      gdb_8491               CC12CC(O1)C2(C)C       2.68413    2.010080    1.925470   1.7900   75.12 -0.2304  0.0862  0.3166   883.6457  0.174990 -348.950524 -348.942093 -348.941149 -348.982531  32.848 -1854.455385 -1866.940304 -1878.202835 -1721.041324
8491      gdb_8492               CC1(C)C2CC1(O)C2       2.63597    2.022470    1.940800   1.1347   75.04 -0.2553  0.0801  0.3354   875.5415  0.176270 -348.956517 -348.948181 -348.947237 -348.988696  32.615 -1858.216046 -1870.760579 -1882.023110 -1724.909917
8492      gdb_8493               CC1(C)N2CC1(O)C2       2.68075    2.057040    1.961820   1.4640   71.63 -0.2376  0.0714  0.3090   853.0232  0.164578 -364.984901 -364.976611 -364.975666 -365.017139  31.870 -1727.423090 -1739.107308 -1749.776216 -1600.531358
8493      gdb_8494               CC1(O)C2CC1(C)C2       2.62871    2.068180    1.940040   1.2340   75.36 -0.2523  0.0750  0.3272   873.1292  0.176142 -348.962829 -348.954608 -348.953664 -348.994515  32.631 -1862.176883 -1874.793579 -1886.056111 -1728.561392
8494      gdb_8495               CC12CC(O1)C2(C)O       2.73763    2.073500    1.979400   1.6033   68.13 -0.2315  0.0699  0.3013   834.8526  0.151278 -384.882419 -384.874256 -384.873312 -384.914087  31.730 -1675.385652 -1686.261010 -1696.337550 -1554.873803
8495      gdb_8496               CC1(O)C2CC1(O)C2       2.70811    2.079270    1.984950   1.8846   67.76 -0.2481  0.0683  0.3165   827.4490  0.152890 -384.890758 -384.882921 -384.881976 -384.922071  31.270 -1680.618449 -1691.698376 -1701.774288 -1559.883835
8496      gdb_8497               CC12CC(C1)C2(C)C       2.57325    1.987160    1.888650   0.2161   82.46 -0.2745  0.0865  0.3609   923.9935  0.199719 -313.028842 -313.020224 -313.019280 -313.061232  33.811 -2039.933868 -2054.079175 -2066.527699 -1893.645204
8497      gdb_8498               CC12CC3(C)C1CC23       3.76813    2.006680    1.594330   0.0608   79.89 -0.2718  0.1012  0.3730   894.5913  0.176607 -311.810583 -311.803002 -311.802058 -311.841635  30.488 -1903.317001 -1916.335930 -1927.598461 -1769.559692
8498      gdb_8499               CC12CC3(C)C1CN23       3.92874    2.060130    1.654400   1.5892   76.24 -0.2226  0.0975  0.3202   859.8469  0.164943 -327.845992 -327.838522 -327.837578 -327.876951  29.782 -1776.932296 -1789.131698 -1799.801234 -1649.494003
8499      gdb_8500               CC12CC3(C)C1OC23       3.89642    2.021520    1.595980   1.7982   72.17 -0.2277  0.0856  0.3132   863.0188  0.152508 -347.724848 -347.717460 -347.716516 -347.755818  29.179 -1713.184284 -1724.546589 -1734.623129 -1592.490458
8500      gdb_8501               CC12CC3(O)C1CC23       3.81471    2.058080    1.627110   1.4100   72.21 -0.2510  0.0821  0.3331   842.1383  0.153309 -347.736817 -347.729573 -347.728629 -347.767552  29.184 -1720.694939 -1732.147606 -1742.224145 -1599.853648
8501      gdb_8502               CC12CC3(O)C1NC23       3.88750    2.066940    1.627270   2.0135   68.47 -0.2199  0.0746  0.2945   824.7398  0.142108 -363.771548 -363.764436 -363.763491 -363.802220  28.383 -1593.884783 -1604.531100 -1614.014016 -1479.381333
8502      gdb_8503               CC12CC3(O)C1OC23       3.92507    2.071920    1.624000   2.8171   64.56 -0.2281  0.0727  0.3008   812.3408  0.128944 -383.648051 -383.640940 -383.639996 -383.678789  27.975 -1528.660242 -1538.418635 -1547.309182 -1420.935772
8503      gdb_8504               CC12NC3(C)C1NC23       3.79042    2.081260    1.623270   1.4829   72.43 -0.2189  0.0779  0.2968   852.3276  0.153913 -343.882961 -343.875606 -343.874662 -343.913925  29.043 -1651.526504 -1662.908890 -1672.985430 -1530.468723
8504      gdb_8505               CC12NC3(C)C1OC23       3.83094    2.085160    1.620430   1.3973   68.54 -0.2316  0.0660  0.2976   839.5306  0.140879 -363.760570 -363.753256 -363.752312 -363.791543  28.574 -1586.995989 -1597.515550 -1606.999093 -1472.681419
8505      gdb_8506               CC12OC3(C)C1CC23       3.66889    2.140540    1.650010   1.5488   72.09 -0.2233  0.0959  0.3192   848.1608  0.152264 -347.731455 -347.724006 -347.723061 -347.762500  29.382 -1717.330236 -1728.654263 -1738.730175 -1596.683473
8506      gdb_8507               CC12OC3(C)C1NC23       3.72367    2.145810    1.646180   1.2704   68.55 -0.2313  0.0720  0.3033   832.3784  0.140851 -363.763988 -363.756666 -363.755722 -363.794965  28.630 -1589.140815 -1599.655355 -1609.138899 -1474.828755
8507      gdb_8508               CC12OC3(C)C1OC23       3.75423    2.150740    1.642120   0.2160   64.80 -0.2384  0.0640  0.3024   819.8883  0.127755 -383.640772 -383.633495 -383.632551 -383.671756  28.153 -1524.092604 -1533.746830 -1542.637378 -1416.522501
8508      gdb_8509               OC12CC3(O)C1CC23       3.86541    2.107540    1.658390   1.2678   64.59 -0.2516  0.0693  0.3208   791.3467  0.129906 -383.660055 -383.653145 -383.652200 -383.690479  27.924 -1536.192860 -1546.077382 -1554.967302 -1428.271352
8509      gdb_8510               OC12CC3(O)C1NC23       3.91667    2.124260    1.654940   1.7022   60.66 -0.2264  0.0651  0.2915   774.2400  0.118718 -399.695690 -399.688978 -399.688034 -399.725989  27.028 -1409.949972 -1419.069560 -1427.367112 -1308.327400
8510      gdb_8511               OC12CC3(O)C1OC23       3.95376    2.121920    1.650530   3.2770   57.00 -0.2271  0.0608  0.2879   763.4052  0.105323 -419.568356 -419.561530 -419.560586 -419.598840  26.807 -1342.317680 -1350.477179 -1358.181735 -1247.548760
8511      gdb_8512               CC12CC3(C)CC1C23       4.13444    1.796730    1.569200   0.2684   79.13 -0.2364  0.0947  0.3311   917.1513  0.177106 -311.833634 -311.826077 -311.825133 -311.864654  30.549 -1917.781711 -1930.815700 -1942.078232 -1784.004322
8512      gdb_8513               CC12CC3(C)CC1N23       4.14715    1.876080    1.629680   1.5723   75.26 -0.2348  0.0914  0.3262   881.7730  0.165626 -327.888608 -327.881136 -327.880191 -327.919629  29.664 -1803.674219 -1815.872367 -1826.541275 -1676.274832
8513      gdb_8514               CC12CC3(C)CN1C23       4.31408    1.811690    1.589940   1.7431   75.33 -0.2280  0.0853  0.3134   893.9474  0.165381 -327.874180 -327.866706 -327.865762 -327.905199  29.722 -1794.620519 -1806.817412 -1817.486947 -1667.219877
8514      gdb_8515               CC12CC3(C)OC1C23       4.51218    1.800610    1.604070   1.7106   71.56 -0.2217  0.0849  0.3066   875.4058  0.152708 -347.750898 -347.743503 -347.742559 -347.781868  29.298 -1729.530893 -1740.888806 -1750.965346 -1608.837067
8515      gdb_8516             CC12CC3(O)C(O1)C23       4.56738    1.835580    1.632050   0.5874   63.80 -0.2171  0.0738  0.2909   822.1660  0.129188 -383.671517 -383.664488 -383.663543 -383.702111  28.074 -1543.385368 -1553.195217 -1562.085137 -1435.570537
8516      gdb_8517               CC12CC3(O)CC1C23       4.20566    1.828230    1.598450   1.0947   71.59 -0.2336  0.0779  0.3115   865.5559  0.153335 -347.758399 -347.751008 -347.750064 -347.789366  29.503 -1734.237838 -1745.598261 -1755.674801 -1613.542130
8517      gdb_8518               CC12CC3(O)CN1C23       4.37010    1.847080    1.619830   2.0764   67.91 -0.2250  0.0683  0.2933   842.1404  0.141490 -363.798328 -363.790950 -363.790006 -363.829475  28.721 -1610.689474 -1621.168874 -1630.652418 -1496.484091
8518      gdb_8519               CC12CC3C1C3(O)C2       4.18974    1.830410    1.596080   1.1197   71.43 -0.2383  0.0825  0.3209   864.1116  0.153550 -347.755139 -347.747924 -347.746980 -347.785815  29.365 -1732.192159 -1743.663023 -1753.739563 -1611.313845
8519      gdb_8520               CC12OC3(C)CC1C23       4.05513    1.961140    1.657070   1.4924   71.70 -0.2225  0.0911  0.3136   857.0134  0.152715 -347.755177 -347.747798 -347.746854 -347.786128  29.309 -1732.216004 -1743.583957 -1753.660497 -1611.510255
8520      gdb_8521               OC12CC3(O)CC1C23       4.26335    1.862910    1.625780   2.3052   64.01 -0.2412  0.0734  0.3146   813.2214  0.129750 -383.679391 -383.672354 -383.671410 -383.709990  28.322 -1548.326374 -1558.131202 -1567.021750 -1440.514680
8521      gdb_8522               CC1(C)C2C3CC2C13       4.27682    1.875790    1.585860   0.0935   79.06 -0.2813  0.0891  0.3705   892.4346  0.176965 -311.800079 -311.792765 -311.791821 -311.830888  29.828 -1896.725646 -1909.912120 -1921.174652 -1762.815853
8522      gdb_8523               CC1(C)C2C3CC2N13       4.35947    1.952850    1.648040   1.5664   75.52 -0.2241  0.0847  0.3088   856.6701  0.165194 -327.834670 -327.827411 -327.826466 -327.865498  29.181 -1769.827639 -1782.159445 -1792.828354 -1642.307142
8523      gdb_8524               CC1(C)C2C3CN2C13       4.32159    1.939700    1.623850   1.5980   75.64 -0.2269  0.0833  0.3101   863.2318  0.165334 -327.832328 -327.825130 -327.824185 -327.863046  29.024 -1768.358013 -1780.728097 -1791.397005 -1640.768490
8524      gdb_8525               CC1(C)C2C3OC2C13       4.39928    1.876000    1.595520   2.0589   70.59 -0.2281  0.0705  0.2987   853.5102  0.152572 -347.712072 -347.704935 -347.703991 -347.742807  28.648 -1705.167229 -1716.687039 -1726.763578 -1584.325938
8525      gdb_8526               CC1(O)C2C3CC2C13       4.47184    1.897170    1.619030   1.3619   71.83 -0.2519  0.0764  0.3284   845.4109  0.153422 -347.729652 -347.722608 -347.721664 -347.760226  28.621 -1716.198837 -1727.777006 -1737.853545 -1595.256517
8526      gdb_8527               CC1(O)C2C3CN2C13       4.56404    1.954130    1.655320   2.0915   68.05 -0.2399  0.0764  0.3164   816.0035  0.142243 -363.763665 -363.756918 -363.755974 -363.794027  27.379 -1588.938129 -1599.813488 -1609.297031 -1474.240152
8527      gdb_8528               CC1(O)C2C3OC2C13       4.61093    1.894910    1.627620   2.7294   63.49 -0.2281  0.0644  0.2925   807.2912  0.129013 -383.640783 -383.633924 -383.632980 -383.671282  27.437 -1524.099507 -1534.016032 -1542.906579 -1416.225062
8528      gdb_8529               CC12CC3C1C(O)C23       3.35371    2.208060    1.616120   1.7167   71.86 -0.2505  0.0629  0.3133   840.5906  0.153399 -347.730213 -347.722819 -347.721874 -347.761538  28.892 -1716.550870 -1727.909410 -1737.985322 -1596.079809
8529      gdb_8530               CC12CN3C1C(O)C23       3.35120    2.319250    1.663000   1.5633   68.41 -0.2303  0.0605  0.2908   811.0754  0.141956 -363.761110 -363.754036 -363.753092 -363.791863  27.921 -1587.334844 -1598.005007 -1607.488550 -1472.882222
8530      gdb_8531               CC12OC3C1C(O)C23       3.51764    2.260730    1.677610   2.3526   64.16 -0.2267  0.0713  0.2980   790.5530  0.129314 -383.647227 -383.640249 -383.639305 -383.677929  27.486 -1528.143175 -1537.985026 -1546.875573 -1420.396114
8531      gdb_8532               CC1C2C3CC2(C)C13       3.85580    1.863220    1.516120   0.2188   79.71 -0.2774  0.0977  0.3751   926.8206  0.177106 -311.805404 -311.797958 -311.797013 -311.836459  29.919 -1900.067132 -1913.170775 -1924.432679 -1766.311706
8532      gdb_8533               CC1C2C3CC2(C)N13       3.93218    1.944790    1.578710   1.5824   76.14 -0.2230  0.0942  0.3171   888.6080  0.165288 -327.840965 -327.833585 -327.832641 -327.871969  29.310 -1773.777808 -1786.033686 -1796.703222 -1646.367753
8533      gdb_8534               CC1C2C3CC2(O)C13       3.98035    1.885840    1.543070   1.2742   72.08 -0.2534  0.0789  0.3323   877.8485  0.153710 -347.732251 -347.725120 -347.724176 -347.763026  28.672 -1717.829733 -1729.353308 -1739.429848 -1597.013543
8534      gdb_8535               CC1C2C3OC2(C)C13       4.22917    1.815700    1.530130   1.8795   71.54 -0.2251  0.0847  0.3098   891.8071  0.152643 -347.721753 -347.714428 -347.713484 -347.752817  28.822 -1711.242143 -1722.643982 -1732.720521 -1590.607303
8535      gdb_8536               CC1C2N3CC2(C)C13       3.97082    1.881870    1.533580   1.8598   76.02 -0.2246  0.0919  0.3165   905.5753  0.165339 -327.837680 -327.830292 -327.829347 -327.868746  29.225 -1771.716441 -1783.967299 -1794.636207 -1644.345291
8536      gdb_8537               CC1C2N3CC2(O)C13       4.09305    1.904730    1.560070   1.6499   68.74 -0.2412  0.0722  0.3133   856.5860  0.142011 -363.766823 -363.759771 -363.758827 -363.797579  27.898 -1590.919803 -1601.603771 -1611.087314 -1476.469064
8537      gdb_8538               CN1C2C3CC2(C)C13       3.34266    2.245050    1.627220   1.2317   76.36 -0.2036  0.0935  0.2971   861.2294  0.164771 -327.829152 -327.821623 -327.820679 -327.860460  29.486 -1766.365044 -1778.527423 -1789.196959 -1639.145752
8538      gdb_8539               CN1C2C3NC2(C)C13       3.44512    2.237600    1.643200   1.5744   72.39 -0.2095  0.0774  0.2869   838.9252  0.153443 -343.864878 -343.857530 -343.856586 -343.895992  28.720 -1640.179259 -1651.566037 -1661.642577 -1519.215604
8539      gdb_8540               CN1C2C3OC2(C)C13       3.53785    2.224880    1.653530   1.6432   68.29 -0.2182  0.0726  0.2908   821.6779  0.140324 -363.744660 -363.737363 -363.736419 -363.775752  28.281 -1577.012321 -1587.542549 -1597.026093 -1462.772425
8540      gdb_8541               OC1C2C3CC2(O)C13       4.02470    1.920720    1.562530   2.4435   64.30 -0.2502  0.0656  0.3158   825.1152  0.130402 -383.657572 -383.650763 -383.649819 -383.688077  27.366 -1534.634755 -1544.582656 -1553.473203 -1426.764076
8541      gdb_8542               OC1C2N3CC2(O)C13       4.17409    1.942380    1.586270   2.5266   60.93 -0.2537  0.0609  0.3146   801.8492  0.118957 -399.693045 -399.686456 -399.685512 -399.723415  26.268 -1408.290211 -1417.486983 -1425.784534 -1306.712191
8542      gdb_8543               CC12CC3CC(C1)C23       3.79459    2.158540    1.782960   0.1776   77.90 -0.2541  0.0902  0.3443   833.4919  0.178897 -311.837700 -311.830941 -311.829997 -311.867967  28.261 -1920.333162 -1933.867904 -1945.130435 -1786.083259
8543      gdb_8544               CC12CC3CC(C1)N23       3.88047    2.237590    1.844910   1.6211   73.89 -0.2185  0.0780  0.2964   802.1846  0.167382 -327.882546 -327.875881 -327.874937 -327.912779  27.427 -1799.870260 -1812.574807 -1823.244342 -1671.976395
8544      gdb_8545               CC12CC3CC(O1)C23       3.97598    2.249370    1.862540   1.6221   70.79 -0.2334  0.0804  0.3137   783.5760  0.154763 -347.764905 -347.758374 -347.757430 -347.795036  26.855 -1738.320412 -1750.220492 -1760.297032 -1617.100106
8545      gdb_8546               CC12CC3CN(C1)C23       3.90193    2.208610    1.816920   1.5887   74.16 -0.2026  0.0814  0.2840   806.7524  0.167399 -327.869181 -327.862570 -327.861626 -327.899365  27.286 -1791.483602 -1804.222034 -1814.891570 -1663.558989
8546      gdb_8547               CC12CC3OC(C1)C23       3.95906    2.200180    1.828290   1.8147   70.66 -0.2351  0.0763  0.3114   788.5537  0.154885 -347.760928 -347.754448 -347.753503 -347.791008  26.725 -1735.824808 -1747.756892 -1757.832804 -1614.572499
8547      gdb_8548               CC12CN3CC(O1)C23       4.09420    2.295730    1.895330   0.8025   67.17 -0.2109  0.0643  0.2752   758.1040  0.143114 -363.794148 -363.787746 -363.786802 -363.824214  25.950 -1608.066486 -1619.158335 -1628.641879 -1493.182766
8548      gdb_8549               OC12CC3CC(C1)C23       3.84672    2.210800    1.819820   1.1535   70.48 -0.2418  0.0783  0.3201   783.7106  0.155120 -347.764276 -347.757688 -347.756744 -347.794455  27.251 -1737.925709 -1749.790021 -1759.866561 -1616.735523
8549      gdb_8550               OC12CC3CN(C1)C23       3.95217    2.264740    1.855770   2.3333   66.90 -0.2055  0.0691  0.2746   757.1218  0.143498 -363.794871 -363.788372 -363.787428 -363.825097  26.325 -1608.520175 -1619.551156 -1629.034699 -1493.736856
8550      gdb_8551               OC12CC3OC(C1)C23       4.01547    2.254630    1.867910   1.2493   63.32 -0.2419  0.0655  0.3075   738.8765  0.131105 -383.686896 -383.680600 -383.679656 -383.716868  25.691 -1553.035829 -1563.305642 -1572.196189 -1444.830687
8551      gdb_8552               CC12CC3CC1(C)C23       2.76318    2.606540    1.657230   0.3335   78.98 -0.2333  0.0936  0.3269   868.9893  0.177319 -311.831735 -311.824136 -311.823191 -311.862885  30.417 -1916.590071 -1929.597705 -1940.859609 -1782.894259
8552      gdb_8553               CC12CC3CC1(C)N23       2.80661    2.722630    1.685660   1.6328   75.04 -0.2329  0.0930  0.3260   842.3115  0.165760 -327.886315 -327.878773 -327.877829 -327.917535  29.595 -1802.235341 -1814.389563 -1825.059098 -1674.960828
8553      gdb_8554               CC12CC3CC1(O)C23       2.89423    2.628990    1.705130   1.3277   71.54 -0.2261  0.0764  0.3025   817.2771  0.153846 -347.755493 -347.748272 -347.747328 -347.786230  29.163 -1732.414297 -1743.881396 -1753.957936 -1611.574261
8554      gdb_8555               CC12CC3OC1(C)C23       2.79236    2.711540    1.705930   1.7559   71.45 -0.2201  0.0867  0.3068   825.9958  0.153007 -347.749544 -347.742143 -347.741199 -347.780591  29.111 -1728.681246 -1740.035394 -1750.111933 -1608.035738
8555      gdb_8556               CC12CN3CC1(C)C23       2.83157    2.630030    1.669560   1.9698   75.09 -0.2150  0.0789  0.2939   847.4804  0.165721 -327.859178 -327.851687 -327.850743 -327.890297  29.543 -1785.206629 -1797.392854 -1808.062389 -1657.868738
8556      gdb_8557               CC12CN3CC1(O)C23       2.97022    2.649410    1.718610   1.1978   67.76 -0.2184  0.0654  0.2838   795.8652  0.142244 -363.782144 -363.775048 -363.774104 -363.812836  28.260 -1600.533868 -1611.190226 -1620.673769 -1486.042968
8557      gdb_8558               CC12OC3CC1(O)C23       2.84354    2.786920    1.744370   0.8336   63.91 -0.2150  0.0670  0.2820   777.2126  0.129496 -383.671457 -383.664404 -383.663460 -383.702143  27.870 -1543.347718 -1553.142506 -1562.033053 -1435.590617
8558      gdb_8559               OC12CC3CC1(O)C23       3.00221    2.668610    1.749720   1.5450   63.91 -0.2182  0.0575  0.2757   766.9342  0.130444 -383.676722 -383.669919 -383.668975 -383.707045  27.737 -1546.651553 -1556.603218 -1565.493765 -1438.666666
8559      gdb_8560               OC12CN3CC1(O)C23       3.07944    2.691360    1.764340   2.3084   60.63 -0.2185  0.0476  0.2660   745.7233  0.118754 -399.702935 -399.696240 -399.695296 -399.733227  26.867 -1414.496275 -1423.626531 -1431.924082 -1312.869310
8560      gdb_8561                N=C1CC2CC(C2)O1       4.02954    2.024740    1.720660   3.2768   68.89 -0.2483  0.0263  0.2746   804.2750  0.145194 -363.869679 -363.863395 -363.862451 -363.900110  25.494 -1655.462868 -1666.628763 -1676.112307 -1540.808189
8561      gdb_8562                N=C1CN2CC(C2)O1       4.15233    2.089740    1.763220   2.8245   65.35 -0.2288  0.0199  0.2486   772.9295  0.133466 -379.894578 -379.888448 -379.887504 -379.924815  24.659 -1522.483044 -1532.856395 -1541.746942 -1414.084001
8562      gdb_8563                N=C1OC2CC(C2)O1       4.31751    2.111220    1.816290   4.7043   62.08 -0.2427  0.0492  0.2919   751.0075  0.121213 -399.796637 -399.790680 -399.789736 -399.826708  23.934 -1473.295123 -1482.888481 -1491.186032 -1371.529479
8563      gdb_8564                O=C1CC2CC(C1)O2       3.95049    1.994500    1.690940   2.3717   63.39 -0.2424 -0.0196  0.2228   793.6853  0.132069 -383.753053 -383.746722 -383.745778 -383.783672  25.045 -1594.549942 -1604.797792 -1613.688339 -1486.750799
8564      gdb_8565                O=C1CC2CC(C2)C1       3.80106    1.938730    1.634890   2.8605   70.57 -0.2340 -0.0148  0.2192   841.2312  0.156090 -347.828484 -347.821923 -347.820979 -347.859365  26.482 -1778.216806 -1790.098062 -1800.174601 -1657.467132
8565      gdb_8566                O=C1CC2CC(C2)N1       4.05084    1.958900    1.674550   3.8449   67.71 -0.2362  0.0310  0.2671   813.0150  0.145439 -363.896115 -363.889681 -363.888737 -363.926641  26.004 -1672.051696 -1683.123465 -1692.607009 -1557.456630
8566      gdb_8567                O=C1CC2CC(C2)O1       4.07237    2.024590    1.727900   4.4408   63.82 -0.2595  0.0109  0.2704   785.3545  0.133042 -383.771973 -383.765887 -383.764942 -383.802105  24.542 -1606.422412 -1616.824002 -1625.713922 -1498.317672
8567      gdb_8568                O=C1CN2CC(C2)N1       4.17386    2.023800    1.717320   3.7060   64.01 -0.2150  0.0243  0.2393   780.8963  0.133633 -379.920472 -379.914141 -379.913197 -379.950918  25.244 -1538.731762 -1548.978984 -1557.869531 -1430.463869
8568      gdb_8569                O=C1CN2CC(C2)O1       4.19592    2.089540    1.770350   3.5384   60.20 -0.2293  0.0035  0.2328   754.2750  0.121318 -399.796388 -399.790454 -399.789509 -399.826357  23.706 -1473.138873 -1482.746664 -1491.043588 -1371.309223
8569      gdb_8570                O=C1NC2CC(C2)N1       4.24166    2.016460    1.736680   4.1730   63.92 -0.2343  0.0518  0.2861   779.2226  0.134250 -379.952530 -379.946242 -379.945298 -379.982601  25.670 -1558.848445 -1569.122650 -1578.013198 -1450.345236
8570      gdb_8571                O=C1NC2CC(C2)O1       4.31926    2.058060    1.775400   5.1864   60.51 -0.2499  0.0495  0.2994   756.6174  0.121522 -399.829898 -399.823701 -399.822757 -399.860297  24.445 -1494.166700 -1503.609455 -1511.907007 -1392.606878
8571      gdb_8572                O=C1OC2CC(C2)O1       4.37013    2.114130    1.826960   5.5478   56.98 -0.2844  0.0357  0.3201   731.8186  0.109319 -419.705283 -419.699558 -419.698614 -419.735080  22.756 -1428.240604 -1437.090991 -1444.795547 -1333.040587
8572      gdb_8573                CC1=CC2CC(C1)O2       4.18916    1.835080    1.596100   1.7987   72.61 -0.2277  0.0112  0.2389   871.2610  0.155406 -347.797615 -347.790823 -347.789879 -347.828196  27.324 -1758.846231 -1770.582532 -1780.659071 -1637.908304
8573      gdb_8574                CC1=CC2CC(C2)C1       3.99877    1.805290    1.566540   0.2540   80.22 -0.2208  0.0269  0.2477   913.1791  0.179611 -311.876751 -311.869780 -311.868836 -311.907393  28.680 -1944.838016 -1958.239726 -1969.502257 -1810.823429
8574      gdb_8575                CC1=NC2CC(C2)O1       4.30996    1.979200    1.730680   1.5633   68.27 -0.2414  0.0234  0.2648   815.5707  0.144297 -363.869554 -363.862961 -363.862017 -363.900037  26.201 -1655.384430 -1666.356425 -1675.839968 -1540.762381
8575      gdb_8576                 CC1CC2CC(C1)O2       3.50921    1.921780    1.706780   1.5997   73.06 -0.2342  0.0802  0.3144   873.8027  0.179666 -349.001001 -348.993891 -348.992947 -349.032183  28.532 -1886.130157 -1899.444015 -1910.706547 -1752.198401
8576      gdb_8577                 CC1CC2CC(C2)C1       3.66185    1.770050    1.538710   0.1212   80.84 -0.2722  0.0797  0.3519   950.9723  0.203850 -313.078286 -313.071109 -313.070165 -313.109181  29.846 -2070.960423 -2086.009971 -2098.458494 -1923.733634
8577      gdb_8578                 CC1CC2CC(C2)O1       3.81158    1.874620    1.635700   1.2951   74.21 -0.2335  0.0846  0.3181   888.1094  0.179385 -349.000023 -348.993027 -348.992083 -349.030803  28.644 -1885.516453 -1898.901847 -1910.164379 -1751.332438
8578      gdb_8579                 CC1CN2CC(C2)O1       3.90375    1.934470    1.678060   0.3499   70.70 -0.2083  0.0829  0.2912   855.1841  0.167719 -365.025238 -365.018367 -365.017423 -365.055961  27.783 -1752.734921 -1765.309574 -1775.979109 -1624.892512
8579      gdb_8580                 CC1OC2CC(C2)O1       4.01928    1.972440    1.732740   1.3393   67.29 -0.2413  0.0918  0.3332   828.9689  0.155188 -384.925028 -384.918291 -384.917347 -384.955538  27.285 -1702.123183 -1713.893369 -1723.969908 -1580.884679
8580      gdb_8581                 CN1CC2CC(C1)O2       4.01895    1.893030    1.650020   1.2964   71.39 -0.2079  0.0894  0.2973   861.6360  0.167791 -365.038111 -365.031242 -365.030298 -365.068777  27.496 -1760.812844 -1773.388752 -1784.058288 -1632.934668
8581      gdb_8582                 OC1CC2CC(C1)O2       3.48722    2.051510    1.850580   1.7017   66.20 -0.2351  0.0709  0.3060   799.9323  0.156351 -384.929734 -384.923098 -384.922154 -384.960118  27.106 -1705.076240 -1716.909805 -1726.986344 -1583.758670
8582      gdb_8583                 OC1CC2CC(C2)C1       3.72818    1.797790    1.559370   1.3839   73.65 -0.2539  0.0760  0.3299   898.5089  0.180358 -349.002057 -348.995111 -348.994166 -349.032804  28.672 -1886.792806 -1900.209576 -1911.471480 -1752.588084
8583      gdb_8584              N=C1OC23CC(C2)C13       5.11910    1.849730    1.756320   2.6617   67.50 -0.2653  0.0063  0.2717   776.2796  0.119704 -362.531266 -362.525365 -362.524420 -362.561016  24.277 -1443.448285 -1453.077411 -1461.374335 -1341.737234
8584      gdb_8585              N=C1OC23CN(C2)C13       5.30870    1.846380    1.745670   2.4535   64.55 -0.2442 -0.0169  0.2273   761.2064  0.107533 -378.547560 -378.541614 -378.540670 -378.577370  23.975 -1305.068745 -1313.780453 -1321.485008 -1209.772719
8585      gdb_8586              O=C1CC23CC(C2)C13       4.66387    1.853670    1.706720   2.7413   70.30 -0.2421 -0.0238  0.2184   798.1183  0.130991 -346.503169 -346.497016 -346.496072 -346.533244  25.102 -1574.421336 -1584.781510 -1593.672057 -1466.536851
8586      gdb_8587              O=C1CC23CC(O2)C13       4.94629    1.919740    1.764330   3.5361   63.09 -0.2476 -0.0258  0.2217   752.3976  0.106244 -382.423298 -382.417282 -382.416338 -382.453215  24.124 -1387.968332 -1396.636741 -1404.341297 -1293.099639
8587      gdb_8588              O=C1CC23CN(C2)C13       4.79317    1.869370    1.707030   3.1446   66.84 -0.2286 -0.0394  0.1893   779.5937  0.118960 -362.518514 -362.512385 -362.511441 -362.548583  24.631 -1435.446290 -1444.932344 -1453.229895 -1333.935414
8588      gdb_8589              O=C1NC23CC(C2)C13       5.05321    1.821710    1.724740   3.4223   66.44 -0.2493  0.0004  0.2497   779.7243  0.120328 -362.559693 -362.553813 -362.552869 -362.589442  24.150 -1461.286483 -1470.928787 -1479.226338 -1359.574805
8589      gdb_8590              O=C1NC23CN(C2)C13       5.24221    1.822180    1.716320   3.5472   63.46 -0.2371 -0.0194  0.2177   763.8157  0.108156 -378.575126 -378.569242 -378.568298 -378.604900  23.758 -1322.366658 -1331.117271 -1338.821827 -1227.048041
8590      gdb_8591              O=C1OC23CC(C2)C13       5.20145    1.832420    1.748810   4.1900   62.15 -0.2687 -0.0123  0.2564   761.2922  0.107651 -382.434401 -382.428634 -382.427690 -382.464109  23.306 -1394.935564 -1403.760223 -1411.464779 -1299.935722
8591      gdb_8592              O=C1OC23CN(C2)C13       5.40572    1.825190    1.735600   3.4044   59.23 -0.2528 -0.0344  0.2184   746.9914  0.095472 -398.450034 -398.444224 -398.443279 -398.479798  23.011 -1256.141241 -1264.049737 -1271.160669 -1167.553913
8592      gdb_8593               CC1CC23CC(C2)C13       4.10937    1.828640    1.674870   0.3616   80.54 -0.2281  0.0794  0.3075   882.5470  0.178424 -311.750292 -311.743376 -311.742432 -311.780851  28.700 -1865.483856 -1878.920078 -1890.182610 -1731.417185
8593      gdb_8594               CC1CC23CC(C2)N13       4.12401    1.925920    1.752320   1.1877   77.29 -0.2031  0.0840  0.2871   844.5003  0.166003 -327.789568 -327.782690 -327.781746 -327.820076  28.392 -1741.525728 -1754.096615 -1764.766151 -1613.804428
8594      gdb_8595               CC1CC23CC(O2)C13       4.23655    1.962100    1.787450   1.7769   72.95 -0.2264  0.0715  0.2979   818.9651  0.153570 -347.677478 -347.670724 -347.669780 -347.707829  27.699 -1683.459182 -1695.219329 -1705.295868 -1562.376928
8595      gdb_8596               CC1CC23CN(C2)C13       4.21853    1.842900    1.675920   2.0284   76.83 -0.2052  0.0551  0.2603   863.3603  0.166509 -327.767727 -327.760835 -327.759891 -327.798310  28.185 -1727.820304 -1740.382406 -1751.051942 -1600.146067
8596      gdb_8597               CC1OC23CC(C2)C13       4.39816    1.859820    1.737120   1.5184   72.71 -0.2388  0.0638  0.3026   835.3232  0.154233 -347.665927 -347.659250 -347.658306 -347.696275  27.425 -1676.210826 -1688.019290 -1698.095830 -1555.126689
8597      gdb_8598               CC1OC23CN(C2)C13       4.54736    1.857820    1.729790   0.5738   69.43 -0.2245  0.0320  0.2565   819.0777  0.142112 -363.684288 -363.677599 -363.676655 -363.714681  27.018 -1539.128347 -1550.040101 -1559.523645 -1424.449823
8598      gdb_8599               CN1CC23CC(C2)C13       4.67538    1.743800    1.650130   0.7605   78.08 -0.2068  0.0766  0.2834   876.8311  0.166456 -327.787848 -327.781129 -327.780185 -327.818217  27.652 -1740.446412 -1753.117074 -1763.786609 -1612.637889
8599      gdb_8600               CN1CC23CC(O2)C13       4.95679    1.771660    1.673820   2.4842   70.65 -0.2068  0.0638  0.2705   838.4504  0.141264 -363.702624 -363.695919 -363.694974 -363.733052  26.888 -1550.634352 -1561.536066 -1571.018982 -1435.977790
8600      gdb_8601               OC1CC23CC(C2)C13       4.15786    1.933470    1.753090   1.5612   73.38 -0.2278  0.0641  0.2919   816.8512  0.154743 -347.676951 -347.670332 -347.669387 -347.707180  27.443 -1683.128485 -1694.973345 -1705.049257 -1561.969675
8601      gdb_8602               OC1CC23CC(O2)C13       4.30646    2.064560    1.865010   2.6490   65.44 -0.2390  0.0595  0.2985   756.3757  0.130685 -383.607344 -383.601193 -383.600249 -383.637151  25.739 -1503.116233 -1513.477034 -1522.367582 -1394.807552
8602      gdb_8603               OC1CC23CN(C2)C13       4.27440    1.944690    1.751370   3.2276   69.72 -0.2063  0.0440  0.2503   799.0306  0.142786 -363.693009 -363.686404 -363.685460 -363.723266  26.958 -1544.600853 -1555.565318 -1565.048862 -1429.836987
8603      gdb_8604                CC(C#C)(C#C)C#C       2.07731    2.077220    1.474520   0.4854   74.58 -0.2652  0.0245  0.2896   936.0356  0.102155 -308.150700 -308.141739 -308.140794 -308.183503  33.169 -1490.262339 -1497.083989 -1504.787917 -1397.716684
8604      gdb_8605                CC(C#C)(C#C)C#N       2.11538    2.068400    1.489710   3.7181   69.44 -0.2868  0.0038  0.2905   912.0254  0.091818 -324.256068 -324.247448 -324.246504 -324.288740  31.068 -1407.777536 -1413.923987 -1421.035546 -1321.527051
8605      gdb_8606                CC(C#C)(C#N)C#N       2.11892    2.093590    1.502610   4.3205   64.44 -0.3127 -0.0185  0.2943   888.8738  0.081378 -340.357948 -340.349655 -340.348711 -340.390469  29.080 -1323.103982 -1328.566447 -1335.085011 -1243.136117
8606      gdb_8607                CC(C#N)(C#N)C#N       2.12076    2.120170    1.513290   3.6516   59.59 -0.3695 -0.0412  0.3282   866.7305  0.070795 -356.456071 -356.448082 -356.447138 -356.488437  27.221 -1236.072876 -1240.836924 -1246.762492 -1162.385121
8607      gdb_8608                C#CC(C#C)(C#C)N       2.11891    2.086030    1.486990   1.1576   71.43 -0.2565  0.0043  0.2608   913.2538  0.091148 -324.190117 -324.181270 -324.180326 -324.222832  32.664 -1366.392690 -1372.396696 -1379.508255 -1280.169188
8608      gdb_8609                C#CC(C#C)(C#N)N       2.13960    2.095910    1.501990   4.3637   66.28 -0.2765 -0.0170  0.2595   889.4559  0.080742 -340.294492 -340.285974 -340.285030 -340.327083  30.615 -1283.284770 -1288.606047 -1295.124610 -1203.360832
8609      gdb_8610                C#CC(C#N)(C#N)N       2.15724    2.109840    1.513640   3.8980   61.33 -0.3054 -0.0387  0.2668   866.6199  0.070213 -356.395990 -356.387800 -356.386856 -356.428422  28.681 -1198.371508 -1203.009427 -1208.934994 -1124.725169
8610      gdb_8611              C(#N)C(C#N)(C#N)N       2.16459    2.133110    1.523730   3.4886   56.46 -0.3279 -0.0634  0.2645   844.7648  0.059576 -372.492707 -372.484819 -372.483875 -372.524976  26.862 -1110.458124 -1114.396371 -1119.728942 -1043.086875
8611      gdb_8612                C#CC(C#C)(C#C)O       2.13821    2.109520    1.489520   1.4363   67.95 -0.2719 -0.0125  0.2593   896.0475  0.078271 -344.068571 -344.059848 -344.058904 -344.101239  31.874 -1302.392419 -1307.585684 -1314.104247 -1222.876989
8612      gdb_8613                C#CC(C#C)(C#N)O       2.14735    2.131720    1.504420   4.7882   62.83 -0.2934 -0.0350  0.2584   872.3975  0.067783 -360.171635 -360.163204 -360.162260 -360.204232  29.870 -1218.461836 -1222.949153 -1228.874720 -1145.279226
8613      gdb_8614                C#CC(C#N)(C#N)O       2.17113    2.139270    1.516470   4.7739   57.90 -0.3255 -0.0582  0.2672   849.8051  0.057244 -376.271284 -376.263190 -376.262246 -376.303696  27.928 -1132.388309 -1136.197916 -1141.530487 -1065.466984
8614      gdb_8615                CC(C=O)(C#C)C#C       2.11143    2.088160    1.434580   1.9145   70.34 -0.2560 -0.0401  0.2159   928.4320  0.102175 -345.337252 -345.328260 -345.327316 -345.370644  32.024 -1470.649545 -1477.451115 -1485.155671 -1378.217469
8615      gdb_8616                CC(C=O)(C#C)C#N       2.15056    2.077040    1.444740   2.9997   65.10 -0.2794 -0.0612  0.2182   905.4039  0.091771 -361.441413 -361.432746 -361.431802 -361.474678  29.997 -1387.407339 -1393.523669 -1400.635229 -1301.272943
8616      gdb_8617                CC(C=O)(C#N)C#N       2.17139    2.082640    1.453950   2.1473   59.99 -0.3067 -0.0838  0.2228   883.3409  0.081287 -377.541983 -377.533639 -377.532695 -377.575102  28.072 -1301.911748 -1307.341583 -1313.860146 -1222.063110
8617      gdb_8618                C#CC(C=O)(C#C)O       2.29155    1.924770    1.572380   2.8078   63.10 -0.2627 -0.0459  0.2168   876.8758  0.078054 -381.254472 -381.245644 -381.244700 -381.287786  30.904 -1282.371117 -1287.497866 -1294.016429 -1203.005034
8618      gdb_8619                OC(C=O)(C#C)C#N       2.23676    2.148920    1.450680   3.4629   58.18 -0.2973 -0.0792  0.2181   863.0674  0.068331 -397.361560 -397.353479 -397.352535 -397.394150  28.195 -1200.965630 -1205.671947 -1211.597515 -1127.522604
8619      gdb_8620              C(=O)C(C#N)(C#N)O       2.26138    2.152610    1.459190   2.7843   53.13 -0.3312 -0.1027  0.2285   841.6035  0.057714 -413.459907 -413.452146 -413.451201 -413.492298  26.332 -1114.075086 -1118.093026 -1123.424970 -1046.884560
8620      gdb_8621                CC(C=O)(C=O)C#C       2.34654    1.896890    1.472460   3.2417   64.79 -0.2570 -0.0495  0.2075   911.9628  0.102036 -382.518288 -382.509239 -382.508294 -382.552287  30.916 -1447.575412 -1454.340586 -1462.044514 -1355.268210
8621      gdb_8622                CC(C=O)(C=O)C#N       2.51981    1.826910    1.458340   3.0909   59.91 -0.2835 -0.0867  0.1967   892.9561  0.091549 -398.621320 -398.612579 -398.611635 -398.655352  28.953 -1363.624748 -1369.694015 -1376.805574 -1277.715628
8622      gdb_8623                C#CC(C=O)(C=O)O       2.35018    1.982250    1.514470   0.8666   58.08 -0.2636 -0.0713  0.1923   865.6789  0.078681 -418.442807 -418.434359 -418.433415 -418.476119  29.118 -1263.877172 -1269.241747 -1275.760310 -1184.253810
8623      gdb_8624              C(=O)C(C=O)(C#N)O       2.33949    2.076640    1.418200   2.6194   53.75 -0.2902 -0.0985  0.1917   859.0490  0.068146 -434.540229 -434.532146 -434.531202 -434.573228  27.245 -1176.406183 -1181.110617 -1187.036185 -1102.963784
8624      gdb_8625                CC(C=O)(C=O)C=O       2.12455    2.123950    1.417870   1.2962   58.97 -0.2636 -0.0587  0.2049   907.2904  0.102230 -419.695553 -419.686549 -419.685605 -419.730059  29.674 -1422.134942 -1428.927727 -1436.632282 -1329.889864
8625      gdb_8626              C(=O)C(C=O)(C=O)O       2.23879    2.118600    1.469620   1.5266   54.83 -0.2673 -0.0820  0.1853   859.8544  0.079057 -455.623782 -455.615655 -455.614710 -455.656584  27.816 -1240.764761 -1246.330138 -1252.848074 -1160.565345
8626      gdb_8627                 CC(CN)(C#N)C#N       2.48589    1.766240    1.407950   4.5551   65.56 -0.2721 -0.0077  0.2644   944.5071  0.118279 -358.858987 -358.850089 -358.849145 -358.892140  31.253 -1488.221052 -1495.968906 -1504.266457 -1388.285224
8627      gdb_8628                 CC(CO)(C#C)C#C       2.10775    1.877630    1.578090   1.9341   72.27 -0.2576  0.0350  0.2925   950.6010  0.125861 -346.522311 -346.512706 -346.511762 -346.555988  34.630 -1586.433113 -1594.627126 -1603.517673 -1480.808916
8628      gdb_8629                 CC(CO)(C#C)C#N       2.52038    1.744760    1.406940   2.9108   67.11 -0.2799  0.0074  0.2873   946.5517  0.116225 -362.635284 -362.626346 -362.625402 -362.668372  32.140 -1508.720516 -1516.443897 -1524.741448 -1409.104090
8629      gdb_8630                 CC(CO)(C#N)C#N       2.51256    1.766500    1.416320   2.9695   62.14 -0.3101 -0.0152  0.2949   922.8554  0.105746 -378.738326 -378.729693 -378.728749 -378.771280  30.219 -1424.776127 -1431.801718 -1439.506274 -1331.452989
8630      gdb_8631                 CCC(C)(C#C)C#C       2.04766    1.856950    1.549420   0.5812   79.14 -0.2612  0.0326  0.2938   997.9591  0.149655 -310.604907 -310.595273 -310.594328 -310.638433  35.751 -1774.596080 -1784.549627 -1794.625539 -1655.762190
8631      gdb_8632                 CCC(C)(C#C)C#N       2.43543    1.725880    1.377320   3.7906   74.11 -0.2827  0.0136  0.2963  1001.1769  0.139509 -326.711081 -326.701803 -326.700859 -326.744489  33.635 -1692.617049 -1701.904809 -1711.388353 -1580.086487
8632      gdb_8633                 CCC(C)(C#N)C#N       2.42802    1.747390    1.387880   4.5469   68.98 -0.3340 -0.0090  0.3250   976.7633  0.129066 -342.815304 -342.806329 -342.805384 -342.848608  31.684 -1609.413748 -1618.002464 -1626.892384 -1503.195299
8633      gdb_8634                 CCC(N)(C#C)C#N       2.47803    1.747520    1.387350   4.4596   70.66 -0.2681  0.0021  0.2702   977.3661  0.128189 -342.750350 -342.741127 -342.740183 -342.783715  33.328 -1568.654528 -1577.087622 -1585.978169 -1462.474358
8634      gdb_8635                 CCC(C#N)(C#N)N       2.48075    1.775440    1.390240   3.9476   65.88 -0.2957 -0.0178  0.2779   953.5690  0.117902 -358.857115 -358.848226 -358.847282 -358.890318  31.320 -1487.046355 -1494.799857 -1503.097408 -1387.141902
8635      gdb_8636                 CCC(C#C)(C#C)O       2.46551    1.785910    1.361800   0.9995   72.45 -0.2667  0.0118  0.2785   984.2458  0.125912 -346.527857 -346.518451 -346.517507 -346.561261  34.534 -1589.913278 -1598.232165 -1607.122713 -1484.117771
8636      gdb_8637                 CCC(O)(C#C)C#N       2.52403    1.775200    1.383570   4.6550   67.37 -0.2942 -0.0127  0.2815   958.8751  0.114992 -362.631215 -362.621830 -362.620886 -362.665186  32.768 -1506.167182 -1513.610066 -1521.907618 -1407.104846
8637      gdb_8638                 CCC(C#N)(C#N)O       2.51533    1.795020    1.394690   4.5927   62.31 -0.3295 -0.0348  0.2946   935.2672  0.104785 -378.732465 -378.723658 -378.722714 -378.765610  30.674 -1421.098297 -1428.014701 -1435.719257 -1327.895013
8638      gdb_8639                 CNC(C)(C#C)C#N       2.44928    1.799720    1.409730   4.3215   70.89 -0.2463  0.0043  0.2506   968.2157  0.127790 -342.741760 -342.732545 -342.731600 -342.775134  33.168 -1563.264226 -1571.702340 -1580.592260 -1457.089703
8639      gdb_8640                 CC(C#N)(C#N)NC       2.45697    1.813230    1.425330   5.0227   65.77 -0.2665 -0.0192  0.2473   943.4428  0.117318 -358.844783 -358.835863 -358.834919 -358.878055  31.255 -1479.307914 -1487.041963 -1495.339514 -1379.446760
8640      gdb_8641                 CC(C#C)(C#C)OC       2.19120    1.881580    1.631180   0.8214   72.48 -0.2651  0.0134  0.2785   938.2144  0.125614 -346.517391 -346.508020 -346.507076 -346.550701  34.087 -1583.345769 -1591.686619 -1600.577166 -1477.491276
8641      gdb_8642                 COC(C)(C#C)C#N       2.50009    1.834460    1.447100   3.1533   67.64 -0.2845 -0.0071  0.2774   939.0997  0.115028 -362.618577 -362.609466 -362.608522 -362.651967  32.190 -1498.236723 -1505.851545 -1514.149097 -1398.809805
8642      gdb_8643                 CC(C#N)(C#N)OC       2.49131    1.856050    1.458280   4.6391   62.48 -0.3093 -0.0307  0.2786   915.9205  0.104525 -378.720472 -378.711655 -378.710711 -378.753755  30.297 -1413.572582 -1420.482711 -1428.187266 -1320.455894
8643      gdb_8644                 NC(CO)(C#C)C#N       2.56996    1.776690    1.410860   3.6890   63.63 -0.2653 -0.0026  0.2627   922.6263  0.105222 -378.675500 -378.666734 -378.665790 -378.708416  31.591 -1385.352247 -1392.294379 -1399.998934 -1292.005263
8644      gdb_8645               C(C(C#N)(C#N)N)O       2.50628    1.831630    1.410280   3.9843   59.18 -0.3013 -0.0270  0.2742   901.1755  0.094937 -394.778771 -394.770424 -394.769480 -394.811403  29.435 -1301.551557 -1307.867435 -1314.978995 -1214.403735
8645      gdb_8646                 NCC(N)(C#C)C#N       2.54180    1.777970    1.400520   4.9304   67.11 -0.2572  0.0052  0.2624   944.4306  0.117844 -358.796051 -358.787093 -358.786149 -358.829059  32.542 -1448.728146 -1456.438349 -1464.735900 -1348.701329
8646      gdb_8647               C(C(C#N)(C#N)N)N       2.50054    1.813170    1.409990   4.8600   62.63 -0.2633 -0.0161  0.2472   922.3186  0.107147 -374.898164 -374.889433 -374.888489 -374.931093  30.793 -1364.200801 -1371.164268 -1378.868824 -1270.501785
8647      gdb_8648                 NCC(O)(C#C)C#N       2.56463    1.823160    1.390480   4.5327   63.69 -0.2747 -0.0018  0.2729   926.6748  0.105481 -378.678922 -378.670341 -378.669397 -378.711715  31.122 -1387.499583 -1394.557804 -1402.262359 -1294.075415
8648      gdb_8649               C(C(C#N)(C#N)O)N       2.52856    1.833310    1.412600   5.4729   59.14 -0.2704 -0.0342  0.2362   905.3760  0.093928 -394.772821 -394.764116 -394.763172 -394.805798  30.245 -1297.817879 -1303.909109 -1311.020668 -1210.886547
8649      gdb_8650                 C#CC(CO)(C#C)O       2.12886    1.916280    1.597320   0.3039   65.26 -0.2636  0.0088  0.2724   910.1004  0.102033 -382.444846 -382.435432 -382.434488 -382.478495  33.442 -1401.489896 -1408.026030 -1415.730585 -1308.963066
8650      gdb_8651                 OCC(O)(C#C)C#N       2.60213    1.815300    1.403810   2.8900   60.19 -0.2869 -0.0119  0.2749   904.7175  0.092783 -398.556112 -398.547690 -398.546746 -398.588783  30.349 -1322.706141 -1328.975583 -1336.087143 -1235.942981
8651      gdb_8652               C(C(C#N)(C#N)O)O       2.58526    1.842630    1.411470   3.8758   55.30 -0.3201 -0.0362  0.2839   881.9431  0.082176 -414.656544 -414.648417 -414.647473 -414.689083  28.498 -1237.123953 -1242.689331 -1249.207894 -1156.655337
8652      gdb_8653                 CC(CO)(C=O)C#C       2.50637    1.725080    1.383410   3.3419   66.79 -0.2455 -0.0223  0.2233   966.0126  0.125953 -383.704937 -383.695342 -383.694398 -383.739373  33.447 -1564.356719 -1572.556379 -1581.446927 -1458.952777
8653      gdb_8654                 CC(CO)(C=O)C#N       2.33643    1.818350    1.421980   1.6824   61.77 -0.2769 -0.0560  0.2209   935.8477  0.116014 -399.814916 -399.805871 -399.804926 -399.848774  31.129 -1484.765360 -1492.420970 -1500.717894 -1385.376092
8654      gdb_8655                 CCC(C)(C=O)C#C       2.56217    1.649690    1.396040   2.2001   74.47 -0.2502 -0.0314  0.2188  1007.7732  0.149818 -347.784994 -347.775414 -347.774470 -347.818841  34.552 -1750.926440 -1760.913246 -1770.989785 -1632.037957
8655      gdb_8656                 CCC(C)(C=O)C#N       2.47738    1.704510    1.401560   5.2795   68.86 -0.2730 -0.0431  0.2299   988.6596  0.139318 -363.890808 -363.881467 -363.880523 -363.924904  32.523 -1668.721506 -1677.969106 -1687.452650 -1556.366647
8656      gdb_8657                 CCC(O)(C=O)C#C       2.58597    1.714000    1.415190   2.8019   67.49 -0.2549 -0.0403  0.2146   963.6140  0.125667 -383.709712 -383.700210 -383.699266 -383.743622  33.583 -1567.353075 -1575.611093 -1584.501641 -1461.619063
8657      gdb_8658                 CCC(O)(C=O)C#N       2.27432    1.827860    1.466560   3.3235   61.90 -0.2802 -0.0609  0.2193   942.0222  0.115152 -399.813786 -399.804576 -399.803632 -399.847923  31.565 -1484.056275 -1491.608346 -1499.905897 -1384.842082
8658      gdb_8659                 CNC(C)(C=O)C#N       2.51149    1.761350    1.381450   3.3792   66.04 -0.2554 -0.0515  0.2039   964.4954  0.127884 -379.925449 -379.916146 -379.915202 -379.959720  32.010 -1541.854874 -1550.237139 -1559.127687 -1435.987203
8659      gdb_8660                 COC(C)(C=O)C#C       2.41822    1.862030    1.413250   1.3229   67.95 -0.2470 -0.0419  0.2051   955.3440  0.125317 -383.695207 -383.685703 -383.684759 -383.729458  33.127 -1558.251057 -1566.507820 -1575.398368 -1452.731026
8660      gdb_8661                 COC(C)(C=O)C#N       2.56043    1.806750    1.404940   3.4694   62.26 -0.2802 -0.0593  0.2209   937.8406  0.114922 -399.802800 -399.793602 -399.792658 -399.836825  31.190 -1477.162461 -1484.722062 -1493.019614 -1377.877987
8661      gdb_8662                 OCC(O)(C=O)C#C       2.92381    1.685200    1.431300   1.4739   60.46 -0.2544 -0.0508  0.2036   905.7532  0.103856 -419.636312 -419.627824 -419.626879 -419.669088  30.718 -1384.960681 -1392.077261 -1399.781189 -1291.630013
8662      gdb_8663                 OCC(O)(C=O)C#N       2.46516    1.838580    1.478820   3.3341   54.90 -0.2842 -0.0611  0.2231   885.3737  0.092522 -435.737388 -435.728829 -435.727885 -435.771053  29.378 -1299.782610 -1305.965456 -1313.077015 -1213.387170
8663      gdb_8664                 CC(CO)(C=O)C=O       2.16701    1.938330    1.393670   2.2405   62.11 -0.2570 -0.0609  0.1961   950.9550  0.126152 -420.886813 -420.877355 -420.876411 -420.921508  32.082 -1541.809693 -1550.094695 -1558.985242 -1436.312253
8664      gdb_8665                 CCC(C)(C=O)C=O       2.18021    1.792970    1.421580   3.5558   68.24 -0.2521 -0.0396  0.2125  1003.3729  0.149653 -384.961748 -384.952085 -384.951140 -384.996558  33.361 -1725.165313 -1735.099408 -1745.175320 -1606.625098
8665      gdb_8666                 CCC(C=O)(C=O)O       2.31606    1.764520    1.550320   3.3863   61.98 -0.2547 -0.0659  0.1888   938.4677  0.125360 -420.888171 -420.878643 -420.877699 -420.922865  32.495 -1542.661851 -1550.902926 -1559.793474 -1437.163782
8666      gdb_8667                 CC(C=O)(C=O)NC       2.68636    1.704240    1.373470   1.8094   65.51 -0.2335 -0.0586  0.1748   971.6288  0.138380 -401.001186 -400.991682 -400.990738 -401.035600  32.749 -1601.308842 -1610.453530 -1619.937074 -1488.897507
8667      gdb_8668                 CC(C=O)(C=O)OC       2.54432    1.802140    1.392480   3.4559   62.18 -0.2528 -0.0659  0.1869   950.1977  0.125202 -420.876262 -420.866789 -420.865845 -420.910823  32.038 -1535.188846 -1543.464435 -1552.354982 -1429.607319
8668      gdb_8669               C(C(C=O)(C=O)O)O       2.75045    1.752280    1.486190   1.2583   54.64 -0.2630 -0.0538  0.2092   883.8239  0.103849 -456.815270 -456.806773 -456.805829 -456.848507  29.559 -1360.582584 -1367.692889 -1375.397444 -1267.285173
8669      gdb_8670                  CC(CO)(CO)C#C       2.40382    1.723370    1.423320   1.6239   69.35 -0.2566  0.0394  0.2960   983.8665  0.151235 -384.899453 -384.889924 -384.888980 -384.933488  34.942 -1686.074640 -1696.092821 -1706.169361 -1567.048105
8670      gdb_8671                  CC(CO)(CO)C#N       2.67064    1.621260    1.308100   2.1519   64.07 -0.2802  0.0203  0.3005   994.1397  0.140337 -401.006425 -400.997050 -400.996105 -401.040163  33.349 -1604.596361 -1613.821999 -1623.304915 -1491.760830
8671      gdb_8672                  CCC(C)(CC)C#C       2.22143    1.672870    1.346170   0.6017   83.61 -0.2570  0.0604  0.3174  1101.4010  0.197191 -313.049138 -313.038864 -313.037920 -313.083411  38.316 -2052.669790 -2065.775943 -2078.224467 -1907.562727
8672      gdb_8673                  CCC(C)(CC)C#N       2.58994    1.560410    1.273730   3.8495   78.34 -0.3101  0.0432  0.3534  1103.7180  0.187084 -329.160214 -329.150269 -329.149324 -329.194400  36.158 -1973.766809 -1986.190232 -1998.045132 -1834.982526
8673      gdb_8674                  CCC(C)(CO)C#C       2.27656    1.724130    1.374710   1.2513   76.54 -0.2601  0.0513  0.3114  1042.6573  0.173713 -348.972960 -348.962824 -348.961879 -349.007295  37.049 -1868.534177 -1879.949193 -1891.211097 -1736.580957
8674      gdb_8675                  CCC(C)(CO)C#N       2.63638    1.592650    1.293510   3.1774   71.18 -0.2825  0.0311  0.3136  1047.1858  0.163819 -365.084362 -365.074772 -365.073828 -365.118186  34.656 -1789.835763 -1800.704219 -1811.373754 -1663.939260
8675      gdb_8676                  CCC(C)(NC)C#N       2.59765    1.624340    1.312410   4.2609   75.19 -0.2378  0.0346  0.2724  1065.4225  0.175479 -345.194094 -345.184232 -345.183288 -345.228178  35.678 -1846.422642 -1858.008968 -1869.271500 -1713.951727
8676      gdb_8677                  CCC(C)(OC)C#C       2.28201    1.795360    1.417820   1.4267   76.83 -0.2506  0.0457  0.2963  1034.2994  0.172918 -348.962355 -348.952260 -348.951316 -348.996697  36.780 -1861.879444 -1873.320188 -1884.582719 -1729.930616
8677      gdb_8678                  CCC(C)(OC)C#N       2.45918    1.710630    1.347800   3.3447   71.92 -0.2793  0.0239  0.3032  1033.9485  0.162712 -365.073818 -365.064025 -365.063080 -365.107975  34.787 -1783.219308 -1793.960380 -1804.629288 -1657.531766
8678      gdb_8679                  CCC(CC)(C#N)N       2.64168    1.592130    1.284770   4.2867   74.98 -0.2591  0.0326  0.2916  1076.3656  0.175771 -345.203647 -345.193756 -345.192812 -345.237734  35.881 -1852.417236 -1863.985364 -1875.247896 -1719.948203
8679      gdb_8680                  CCC(N)(CN)C#N       2.68331    1.625360    1.299480   4.6703   71.46 -0.2511  0.0374  0.2885  1041.2624  0.165379 -361.248488 -361.238829 -361.237884 -361.282273  35.112 -1731.951195 -1742.775726 -1753.444634 -1605.670029
8680      gdb_8681                  CCC(N)(CO)C#N       2.69506    1.627910    1.302890   3.5812   67.80 -0.2585  0.0286  0.2871  1020.0981  0.152715 -381.128118 -381.118624 -381.117680 -381.161866  34.227 -1668.688876 -1678.728392 -1688.804932 -1549.122056
8681      gdb_8682                  CCC(CC)(C#C)O       2.37293    1.696020    1.268540   1.1507   76.86 -0.2628  0.0374  0.3002  1083.4874  0.173271 -348.977906 -348.967759 -348.966814 -349.012213  37.228 -1871.637836 -1883.045950 -1894.307854 -1739.667046
8682      gdb_8683                  CCC(CC)(C#N)O       2.68104    1.620500    1.292570   4.6927   71.45 -0.2897  0.0227  0.3124  1054.5359  0.162640 -365.084306 -365.074437 -365.073493 -365.118450  35.290 -1789.800623 -1800.494003 -1811.163539 -1664.104922
8683      gdb_8684                  CCC(O)(CN)C#N       2.69388    1.647710    1.306220   3.9688   68.06 -0.2445  0.0215  0.2660  1023.0480  0.152274 -381.127856 -381.118198 -381.117254 -381.161752  34.617 -1668.524468 -1678.461073 -1688.537613 -1549.050520
8684      gdb_8685                  CCC(O)(CO)C#C       2.35928    1.768080    1.290890   2.0379   69.74 -0.2588  0.0236  0.2824  1024.8501  0.150516 -384.903619 -384.894059 -384.893115 -384.937273  35.258 -1688.688842 -1698.687571 -1708.764110 -1569.423227
8685      gdb_8686                  CCC(O)(CO)C#N       2.72029    1.665540    1.307340   2.7371   64.32 -0.2905  0.0207  0.3112   999.0411  0.140330 -401.012010 -401.002843 -401.001899 -401.045564  33.013 -1608.100999 -1617.457158 -1626.940702 -1495.150007
8686      gdb_8687                  CNC(C)(CN)C#N       2.17950    1.743120    1.531080   3.8426   71.70 -0.2429  0.0296  0.2725  1004.1806  0.164948 -361.240184 -361.230512 -361.229568 -361.273978  35.014 -1726.740361 -1737.556733 -1748.226269 -1600.464842
8687      gdb_8688                  CNC(C)(CO)C#N       2.64748    1.657760    1.334950   3.4440   67.94 -0.2442  0.0223  0.2665  1009.2140  0.152159 -381.117670 -381.108099 -381.107155 -381.151556  34.228 -1662.132662 -1672.123860 -1682.200399 -1542.652438
8688      gdb_8689                  COC(C)(CN)C#N       2.18154    1.831430    1.577480   4.1724   68.40 -0.2441  0.0272  0.2712   971.4218  0.151930 -381.116487 -381.106796 -381.105852 -381.150488  34.260 -1661.390318 -1671.306216 -1681.382755 -1541.982258
8689      gdb_8690                  COC(C)(CO)C#C       2.49591    1.740860    1.438860   1.8264   69.79 -0.2559  0.0278  0.2836   979.3692  0.149929 -384.890881 -384.881180 -384.880236 -384.924838  35.106 -1680.695633 -1690.605882 -1700.682422 -1561.620152
8690      gdb_8691                  COC(C)(CO)C#N       2.63638    1.713460    1.364250   2.4946   64.58 -0.2842  0.0114  0.2955   980.1158  0.139365 -400.997061 -400.987581 -400.986637 -401.030921  33.346 -1598.720367 -1607.880116 -1617.363659 -1485.961392
8691      gdb_8692                C(C(CO)(C#N)N)O       2.73241    1.662100    1.324250   3.8102   60.77 -0.2714  0.0207  0.2921   964.5763  0.129720 -417.050050 -417.041047 -417.040103 -417.083324  32.376 -1483.367270 -1491.937160 -1500.827708 -1376.617949
8692      gdb_8693                C(C(CN)(C#N)N)N       2.69818    1.636750    1.305940   4.2495   67.85 -0.2439  0.0313  0.2751  1012.8363  0.155013 -377.292502 -377.283077 -377.282133 -377.325998  34.386 -1610.966205 -1621.048392 -1631.124932 -1490.881063
8693      gdb_8694                  NCC(N)(CO)C#N       2.70647    1.638440    1.307810   2.7578   64.17 -0.2478  0.0227  0.2705   992.3687  0.142289 -397.171695 -397.162418 -397.161473 -397.205164  33.559 -1547.429664 -1556.716170 -1566.199086 -1434.065143
8694      gdb_8695                C(C(CN)(C#N)O)N       2.72675    1.693170    1.322000   4.9797   64.60 -0.2433  0.0354  0.2786   987.1203  0.142431 -397.175057 -397.165942 -397.164998 -397.208373  33.146 -1549.539349 -1558.927511 -1568.411055 -1436.078819
8695      gdb_8696                  NCC(O)(CO)C#N       2.71647    1.702050    1.320940   5.1989   60.87 -0.2779  0.0263  0.3042   967.2643  0.129950 -417.055537 -417.046654 -417.045710 -417.088755  32.106 -1486.810412 -1495.455603 -1504.346151 -1380.025950
8696      gdb_8697                  C#CC(CO)(CO)O       2.45530    1.746310    1.392070   1.3297   62.29 -0.2514  0.0246  0.2759   954.5765  0.127527 -420.824845 -420.815716 -420.814772 -420.858162  33.624 -1502.924216 -1511.415667 -1520.306215 -1396.562068
8697      gdb_8698                C(C(CO)(C#N)O)O       2.48950    1.789820    1.321180   1.8644   57.44 -0.2860  0.0076  0.2937   947.0806  0.117496 -436.934838 -436.926205 -436.925260 -436.967850  31.178 -1423.341642 -1431.255158 -1439.552082 -1323.165477
8698      gdb_8699                  CC(CO)(CO)C=O       2.91681    1.540410    1.307720   3.7279   64.09 -0.2504 -0.0320  0.2184  1003.4380  0.150989 -422.077058 -422.067557 -422.066613 -422.110937  33.840 -1660.847523 -1670.882647 -1680.959187 -1541.467073
8699      gdb_8700                  CCC(C)(CC)C=O       2.61861    1.525120    1.264390   2.4710   78.10 -0.2444 -0.0215  0.2229  1120.2177  0.197078 -350.226869 -350.216509 -350.215565 -350.262009  37.154 -2027.521740 -2040.573299 -2053.021823 -1882.702703
8700      gdb_8701                  CCC(C)(CO)C=O       2.66433    1.574820    1.294770   2.9036   70.97 -0.2411 -0.0175  0.2236  1056.6117  0.173517 -386.150573 -386.140386 -386.139442 -386.185558  35.950 -1843.312080 -1854.694466 -1865.956997 -1711.510717
8701      gdb_8702                  CCC(C)(OC)C=O       2.28808    1.771250    1.315520   1.7348   71.78 -0.2413 -0.0283  0.2131  1054.3642  0.172927 -386.145553 -386.135405 -386.134460 -386.180542  35.642 -1840.161985 -1851.568843 -1862.830748 -1708.363132
8702      gdb_8703                  CCC(CC)(C=O)O       2.37674    1.652120    1.313830   2.9006   71.23 -0.2493 -0.0238  0.2255  1067.6616  0.173201 -386.156760 -386.146596 -386.145651 -386.191614  36.123 -1847.194478 -1858.591297 -1869.853201 -1715.310912
8703      gdb_8704                  CCC(O)(CO)C=O       2.33368    1.732260    1.339100   3.9618   63.97 -0.2527 -0.0284  0.2244  1013.0645  0.150199 -422.079440 -422.069756 -422.068812 -422.114042  34.280 -1662.342250 -1672.262539 -1682.339079 -1543.415489
8704      gdb_8705                  COC(C)(CO)C=O       2.58822    1.715250    1.364810   2.7024   64.60 -0.2393 -0.0259  0.2134   990.5469  0.149332 -422.065881 -422.055870 -422.054926 -422.100795  34.473 -1653.833855 -1663.548949 -1673.625489 -1535.102877
8705      gdb_8706                C(C(CO)(C=O)O)O       3.03573    1.597040    1.326730   1.0435   56.86 -0.2508 -0.0435  0.2073   954.1745  0.128378 -458.008380 -457.999646 -457.998702 -458.041433  31.659 -1481.418227 -1490.156917 -1499.047465 -1374.634393
8706      gdb_8707                   CC(CO)(CO)CO       2.61639    1.560380    1.276770   2.9085   66.41 -0.2514  0.0468  0.2982  1046.3033  0.174942 -423.260381 -423.250308 -423.249364 -423.294844  36.483 -1775.541736 -1786.995030 -1798.257561 -1643.156789
8707      gdb_8708                   CCC(C)(CC)CC       2.32054    1.520760    1.206360   0.0443   87.79 -0.2937  0.0719  0.3656  1217.1339  0.244656 -315.487757 -315.476831 -315.475887 -315.522949  40.785 -2327.221921 -2343.473149 -2358.293656 -2155.949614
8708      gdb_8709                   CCC(C)(CC)CO       2.35945    1.565940    1.232100   1.3198   80.81 -0.2633  0.0684  0.3317  1155.6775  0.221202 -351.411872 -351.401130 -351.400186 -351.447047  39.510 -2143.270167 -2157.859124 -2171.493639 -1985.102131
8709      gdb_8710                   CCC(C)(CC)OC       2.15753    1.664840    1.343970   1.0471   81.22 -0.2455  0.0777  0.3232  1139.7971  0.220584 -351.408853 -351.398121 -351.397176 -351.443925  39.293 -2141.375718 -2155.970949 -2169.604837 -1983.143048
8710      gdb_8711                   CCC(C)(CO)CO       2.41644    1.601880    1.256650   2.5405   73.95 -0.2605  0.0644  0.3249  1096.2561  0.197568 -387.334468 -387.323856 -387.322912 -387.369675  38.315 -1958.365228 -1971.258028 -1983.706551 -1813.332210
8711      gdb_8712                   CCC(C)(CO)OC       2.39831    1.680650    1.306180   0.4198   74.08 -0.2467  0.0691  0.3158  1083.0466  0.196947 -387.331604 -387.320978 -387.320034 -387.366736  38.127 -1956.568042 -1969.452057 -1981.900580 -1811.487961
8712      gdb_8713                   CCC(CC)(CC)O       1.88449    1.856390    1.182480   1.3628   81.25 -0.2581  0.0666  0.3247  1193.3764  0.220987 -351.419544 -351.408784 -351.407840 -351.454922  39.686 -2148.084416 -2162.662078 -2176.296593 -1990.043765
8713      gdb_8714                   CCC(CC)(CO)O       2.38930    1.605770    1.230540   2.1508   73.54 -0.2514  0.0506  0.3021  1116.9220  0.198027 -387.345550 -387.335332 -387.334388 -387.380074  37.884 -1965.319282 -1978.459321 -1990.907844 -1819.857676
8714      gdb_8715                   CCC(CO)(CO)O       2.42123    1.652710    1.264310   1.4023   66.55 -0.2601  0.0469  0.3071  1054.1941  0.175141 -423.269521 -423.259787 -423.258843 -423.304729  35.862 -1781.277168 -1792.943188 -1804.205719 -1649.359716
8715      gdb_8716                   CC(CO)(CO)OC       2.66609    1.646740    1.332050   1.4940   66.47 -0.2595  0.0570  0.3165  1019.2219  0.174319 -423.256793 -423.246791 -423.245847 -423.291193  36.163 -1773.290233 -1784.788081 -1796.050612 -1640.865754
8716      gdb_8717                 C(C(CO)(CO)O)O       2.36927    1.744310    1.450480   2.3405   59.31 -0.2451  0.0494  0.2944   961.1545  0.152152 -459.195626 -459.186219 -459.185274 -459.229854  34.404 -1598.574157 -1608.667640 -1618.743552 -1479.156685
8717      gdb_8718               C#CC(=O)C(=O)C#C       4.79589    1.438250    1.106430   0.0014   62.70 -0.2692 -0.1167  0.1525   962.6831  0.056113 -380.077991 -380.069933 -380.068989 -380.111206  27.328 -1171.970321 -1175.803146 -1181.135718 -1105.913076
8718      gdb_8719               C#CC(=O)C(=O)C#N       4.81953    1.440120    1.108800   4.3104   57.25 -0.2989 -0.1452  0.1538   940.8656  0.045498 -396.174352 -396.166604 -396.165659 -396.207335  25.522 -1083.833545 -1086.971717 -1091.710665 -1024.008092
8719      gdb_8720             C(#N)C(=O)C(=O)C#N       4.83908    1.439990    1.109750   0.0001   51.78 -0.3300 -0.1750  0.1550   920.3354  0.034807 -412.267004 -412.259551 -412.258607 -412.299757  23.797  -993.369337  -995.803445  -999.950024  -939.776931
8720      gdb_8721               C#CC(=O)C(=O)C=O       4.79602    1.342070    1.048630   2.8783   55.86 -0.2570 -0.1375  0.1194   997.7633  0.055968 -417.245743 -417.237597 -417.236652 -417.280127  26.397 -1140.560358 -1144.337335 -1149.669279 -1074.980648
8721      gdb_8722             C(=O)C(=O)C(=O)C#N       4.83810    1.337180    1.047630   2.2742   50.53 -0.2829 -0.1660  0.1169   978.3030  0.045232 -433.340297 -433.332453 -433.331509 -433.374083  24.735 -1051.289673 -1054.366977 -1059.106553  -991.712086
8722      gdb_8723             C(=O)C(=O)C(=O)C=O       5.44049    1.198490    0.982130   0.0025   49.13 -0.2554 -0.1571  0.0983  1045.9311  0.055740 -454.412440 -454.404209 -454.403265 -454.447919  25.564 -1108.488373 -1112.211384 -1117.543956 -1043.339762
8723      gdb_8724                CC(C#C)C(=O)C#C       2.59169    1.853410    1.196750   2.4321   70.12 -0.2588 -0.0639  0.1949   988.8969  0.102875 -345.346996 -345.338099 -345.337154 -345.380864  31.358 -1476.763993 -1483.625176 -1491.329104 -1384.630611
8724      gdb_8725                CC(C#C)C(=O)C#N       4.11375    1.378380    1.117910   3.2983   65.41 -0.2856 -0.0922  0.1934  1012.0611  0.092285 -361.444727 -361.436131 -361.435187 -361.478370  29.528 -1389.486904 -1395.647787 -1402.759346 -1303.589707
8725      gdb_8726                CC(C#N)C(=O)C#C       4.08159    1.376210    1.129960   5.9940   65.53 -0.2878 -0.0814  0.2064  1009.0656  0.092649 -361.451383 -361.442850 -361.441905 -361.485087  29.239 -1393.663604 -1399.864020 -1406.974952 -1307.804685
8726      gdb_8727                OC(C#C)C(=O)C#C       2.65394    1.868560    1.222480   3.1948   63.33 -0.2708 -0.0806  0.1902   939.6045  0.079598 -381.269679 -381.261306 -381.260362 -381.302858  29.569 -1291.913647 -1297.325912 -1303.844475 -1212.462850
8727      gdb_8728                OC(C#C)C(=O)C#N       2.67149    1.866690    1.242770   1.6300   58.45 -0.2931 -0.1087  0.1845   914.0806  0.068753 -397.366234 -397.358000 -397.357056 -397.399469  28.022 -1203.898607 -1208.508915 -1214.434483 -1130.860324
8728      gdb_8729                OC(C#N)C(=O)C#C       2.66870    1.905340    1.224010   3.8418   58.51 -0.3092 -0.0998  0.2094   915.5091  0.069211 -397.373812 -397.365818 -397.364874 -397.406736  27.508 -1208.653870 -1213.414781 -1219.340348 -1135.420432
8729      gdb_8730                CC(C#C)C(=O)C=O       3.50241    1.422950    1.196010   0.8835   64.50 -0.2535 -0.1027  0.1508  1005.5563  0.103008 -382.521074 -382.512243 -382.511299 -382.555040  30.308 -1449.323652 -1456.225623 -1463.930179 -1356.995743
8730      gdb_8731                OC(C#C)C(=O)C=O       2.47689    1.918890    1.327700   1.4103   57.43 -0.2665 -0.1134  0.1532   907.8809  0.079562 -418.442739 -418.434313 -418.433369 -418.476176  28.765 -1263.834501 -1269.212881 -1275.731445 -1184.289578
8731      gdb_8732                 CC(C#C)C(C)C#C       2.39919    1.840810    1.101270   0.9389   79.06 -0.2555  0.0461  0.3015  1091.0545  0.150025 -310.605935 -310.596367 -310.595423 -310.639812  35.266 -1775.241159 -1785.236122 -1795.312662 -1656.627525
8732      gdb_8733                 CC(C#C)C(C)C#N       2.41447    1.865660    1.110720   4.1232   74.01 -0.2733  0.0294  0.3027  1063.8191  0.139788 -326.714429 -326.705193 -326.704249 -326.748199  33.165 -1694.717949 -1704.032065 -1713.515608 -1582.414546
8733      gdb_8734                 CC(C#C)C(N)C#N       3.72750    1.282920    1.174670   2.3613   70.83 -0.2678  0.0211  0.2889  1056.3897  0.129093 -342.757018 -342.747916 -342.746972 -342.790535  32.677 -1572.838758 -1581.347780 -1590.238328 -1466.753969
8734      gdb_8735                 CC(C#C)C(O)C#C       3.83735    1.288740    1.172960   1.7077   72.47 -0.2575  0.0252  0.2827  1059.8773  0.126477 -346.529286 -346.519931 -346.518986 -346.562937  33.978 -1590.809989 -1599.160878 -1608.050798 -1485.169476
8735      gdb_8736                 CC(C#C)C(O)C#N       3.83607    1.301270    1.177740   2.8321   67.20 -0.2776  0.0050  0.2826  1033.5127  0.116140 -362.634845 -362.625868 -362.624923 -362.668316  31.905 -1508.445040 -1516.143948 -1524.440872 -1409.068949
8736      gdb_8737                 CC(C#N)C(C)C#N       2.45641    1.852270    1.115560   6.2440   69.00 -0.3271  0.0110  0.3380  1041.5195  0.129479 -342.819977 -342.811091 -342.810146 -342.853590  31.137 -1612.346097 -1620.990661 -1629.880581 -1506.321549
8737      gdb_8738                 CC(C#N)C(N)C#C       3.77086    1.328720    1.168640   3.4107   70.62 -0.2579  0.0171  0.2750  1042.6073  0.129022 -342.758421 -342.749375 -342.748431 -342.791824  32.620 -1573.719153 -1582.263316 -1591.153864 -1467.562828
8738      gdb_8739                 CC(C#N)C(N)C#N       3.75052    1.297100    1.180670   1.6832   65.63 -0.2871  0.0042  0.2913  1028.0844  0.118806 -358.863873 -358.855122 -358.854177 -358.897202  30.636 -1491.287061 -1499.127159 -1507.424083 -1391.461674
8739      gdb_8740                 CC(C#N)C(O)C#C       3.86452    1.300200    1.178450   5.0485   67.15 -0.2858  0.0093  0.2951  1032.4198  0.116221 -362.637114 -362.628114 -362.627170 -362.670606  31.875 -1509.868858 -1517.553333 -1525.850884 -1410.505945
8740      gdb_8741                 CC(C#N)C(O)C#N       3.85785    1.312600    1.183280   2.0038   62.03 -0.3204 -0.0122  0.3082  1006.6372  0.105855 -378.740462 -378.731850 -378.730906 -378.773743  29.839 -1426.116486 -1433.155255 -1440.859810 -1332.998543
8741      gdb_8742                 NC(C#C)C(N)C#N       3.81541    1.303930    1.194800   5.4406   67.36 -0.2586  0.0188  0.2774  1025.0949  0.118201 -358.799705 -358.790655 -358.789711 -358.833329  32.141 -1451.021064 -1458.673536 -1466.971087 -1351.380792
8742      gdb_8743                 NC(C#C)C(O)C#N       4.07778    1.299350    1.213680   4.2303   63.75 -0.2769  0.0117  0.2886   999.7694  0.105857 -378.681563 -378.673012 -378.672068 -378.714593  30.654 -1389.156834 -1396.233880 -1403.938436 -1295.881386
8743      gdb_8744                 NC(C#N)C(N)C#N       3.86292    1.369210    1.189490   0.9869   62.01 -0.2711 -0.0055  0.2656   986.0863  0.107621 -374.904610 -374.896047 -374.895102 -374.937708  30.214 -1368.245724 -1375.314613 -1383.018541 -1274.652757
8744      gdb_8745                 NC(C#N)C(O)C#C       3.84314    1.261110    1.216480   3.9046   63.86 -0.2774  0.0143  0.2917  1017.8094  0.105615 -378.679407 -378.670537 -378.669593 -378.713047  31.170 -1387.803924 -1394.680796 -1402.385351 -1294.911257
8745      gdb_8746                 NC(C#N)C(O)C#N       4.10927    1.315380    1.217660   2.6570   58.67 -0.3009 -0.0097  0.2912   972.3298  0.095359 -394.785030 -394.776781 -394.775837 -394.817910  28.771 -1305.479136 -1311.856510 -1318.968070 -1218.486936
8746      gdb_8747                 OC(C#C)C(O)C#C       2.49791    1.863240    1.131540   1.5647   64.88 -0.2602  0.0134  0.2735   999.4241  0.102653 -382.449683 -382.440451 -382.439507 -382.483603  32.813 -1404.525157 -1411.175497 -1418.880053 -1312.168382
8747      gdb_8748                 OC(C#C)C(O)C#N       4.19530    1.288990    1.209070   4.9324   60.31 -0.2904  0.0016  0.2920   989.7820  0.092774 -398.558204 -398.549603 -398.548658 -398.591345  30.278 -1324.018890 -1330.176008 -1337.286940 -1237.550659
8748      gdb_8749                 OC(C#N)C(O)C#N       3.99113    1.284780    1.223940   1.2004   55.38 -0.3183 -0.0195  0.2988   970.6262  0.082016 -414.658883 -414.650346 -414.649402 -414.692631  28.521 -1238.591697 -1243.899796 -1250.418359 -1158.881739
8749      gdb_8750                CC(C=O)C(=O)C#C       2.48316    1.847090    1.187060   1.1760   66.10 -0.2613 -0.0796  0.1817   990.3582  0.102714 -382.525524 -382.516496 -382.515552 -382.560672  30.247 -1452.116067 -1458.894419 -1466.598975 -1360.529873
8750      gdb_8751                CN(C=N)C(=N)C#N       4.34477    1.435610    1.086350   1.5439   69.69 -0.2548 -0.0678  0.1870  1015.9220  0.107522 -374.914920 -374.906560 -374.905616 -374.948506  28.556 -1374.715342 -1381.911615 -1389.616170 -1281.428599
8751      gdb_8752                CN(C=N)C(=O)C#C       4.40023    1.429070    1.086010   2.0780   70.39 -0.2579 -0.0549  0.2030  1023.4880  0.105859 -378.713325 -378.704878 -378.703934 -378.746492  29.408 -1409.087775 -1416.230082 -1423.934638 -1315.898296
8752      gdb_8753                CN(C=N)C(=O)C#N       4.38355    1.442070    1.092490   3.1076   64.72 -0.2817 -0.0798  0.2019   997.5008  0.095271 -394.813266 -394.805128 -394.804184 -394.846225  27.604 -1323.197480 -1329.644508 -1336.756067 -1236.254853
8753      gdb_8754                CN(C=O)C(=N)C#C       4.29669    1.435220    1.083210   4.3991   68.64 -0.2547 -0.0560  0.1987  1018.0010  0.105637 -378.711633 -378.703139 -378.702195 -378.745478  29.453 -1408.026030 -1415.138844 -1422.843400 -1315.262002
8754      gdb_8755                CN(C=O)C(=N)C#N       4.30947    1.442510    1.088200   0.6224   63.48 -0.2783 -0.0814  0.1969   993.3765  0.094930 -394.811607 -394.803370 -394.802426 -394.845391  27.674 -1322.156443 -1328.541347 -1335.652906 -1235.731511
8755      gdb_8756                CN(C=O)C(=O)C#C       4.33904    1.441870    1.089680   3.8983   63.99 -0.2694 -0.0690  0.2004   999.2124  0.093284 -398.609762 -398.601421 -398.600477 -398.642942  28.521 -1356.371999 -1362.692269 -1369.803829 -1269.928241
8756      gdb_8757                CN(C=O)C(=O)C#N       4.33505    1.451260    1.094810   1.5936   58.68 -0.2937 -0.0953  0.1984   974.8437  0.082537 -414.708012 -414.699910 -414.698966 -414.741154  26.826 -1269.420587 -1275.001652 -1281.520215 -1189.330358
8757      gdb_8758                OC(C=O)C(=O)C#C       3.30206    1.527580    1.186830   4.2346   59.18 -0.2716 -0.0818  0.1898   962.2190  0.079705 -418.448865 -418.440635 -418.439691 -418.482187  28.310 -1267.678622 -1273.179993 -1279.698556 -1188.061535
8758      gdb_8759                CN(C=N)C(=N)C=O       4.78713    1.286310    1.024270   1.5777   68.27 -0.2419 -0.0875  0.1545  1080.3557  0.118407 -395.986220 -395.977746 -395.976802 -396.020104  29.124 -1431.385052 -1439.398342 -1447.695893 -1331.651909
8759      gdb_8760                CN(C=N)C(=O)C=O       3.79042    1.542580    1.103950   0.5823   63.58 -0.2631 -0.0929  0.1702   999.9409  0.105950 -415.886557 -415.878131 -415.877187 -415.920530  28.363 -1381.116561 -1388.271419 -1395.975974 -1288.176831
8760      gdb_8761                CN(C=O)C(=N)C=O       4.78988    1.277050    1.028100   2.6624   62.33 -0.2650 -0.0975  0.1674  1059.4219  0.105889 -415.884226 -415.875944 -415.875000 -415.917591  28.207 -1379.653838 -1386.899056 -1394.603612 -1286.332582
8761      gdb_8762                CN(C=O)C(=O)C=O       3.79640    1.539970    1.103130   1.4922   57.70 -0.2670 -0.1046  0.1625   980.0466  0.093419 -435.783019 -435.774763 -435.773819 -435.816694  27.487 -1328.416473 -1334.789454 -1341.901014 -1242.027309
8762      gdb_8763                 CC(C#C)C(O)C=O       4.14374    1.257540    1.149650   1.9726   67.45 -0.2618 -0.0459  0.2159  1057.4889  0.126770 -383.713244 -383.704239 -383.703295 -383.746867  32.204 -1569.569436 -1578.139327 -1587.029874 -1463.655330
8763      gdb_8764                 CC(C#C)N(C)C=O       3.30056    1.310820    1.192510   3.6334   72.05 -0.2482  0.0215  0.2697  1078.1888  0.139631 -363.851631 -363.842329 -363.841385 -363.885851  32.712 -1644.137586 -1653.409659 -1662.893202 -1531.860538
8764      gdb_8765                 CC(C#N)C(O)C=O       4.16292    1.261720    1.155940   3.9740   62.23 -0.2955 -0.0613  0.2342  1031.4426  0.116495 -399.820386 -399.811730 -399.810786 -399.853874  30.127 -1488.197834 -1496.097545 -1504.395097 -1388.576388
8765      gdb_8766                 CC(C#N)N(C)C=O       3.32076    1.317830    1.202750   3.5925   67.08 -0.2672  0.0031  0.2703  1051.9820  0.129224 -379.957201 -379.948227 -379.947283 -379.991262  30.751 -1561.779540 -1570.368255 -1579.258803 -1455.780092
8766      gdb_8767                 CC(C=O)C(C)C#C       2.40516    1.758350    1.081560   2.8401   74.18 -0.2466 -0.0212  0.2254  1099.4332  0.149762 -347.784679 -347.774986 -347.774042 -347.819469  34.208 -1750.728775 -1760.644672 -1770.721211 -1632.432033
8767      gdb_8768                 CC(C=O)C(C)C#N       2.49487    1.704280    1.076070   5.1830   69.02 -0.2618 -0.0381  0.2237  1083.5461  0.139473 -363.891296 -363.881913 -363.880969 -363.926246  32.155 -1669.027730 -1678.248975 -1687.732519 -1557.208764
8768      gdb_8769                 CC(C=O)C(O)C#C       3.58963    1.216360    1.149000   3.3117   67.11 -0.2467 -0.0263  0.2204  1084.2777  0.126368 -383.707183 -383.697744 -383.696800 -383.741867  32.881 -1565.766104 -1574.063656 -1582.954203 -1460.517785
8769      gdb_8770                 CC(C=O)C(O)C#N       3.61138    1.221540    1.149290   2.1457   62.01 -0.2640 -0.0432  0.2208  1060.2191  0.116007 -399.811677 -399.802617 -399.801672 -399.846166  30.837 -1482.732858 -1490.379056 -1498.675980 -1383.739549
8770      gdb_8771                 OC(C=O)C(O)C#C       4.49448    1.269950    1.176080   1.8330   60.18 -0.2708 -0.0486  0.2222  1008.2292  0.103693 -419.637742 -419.629240 -419.628296 -419.670886  30.361 -1385.858019 -1392.965814 -1400.670369 -1292.758274
8771      gdb_8772                 OC(C=O)C(O)C#N       4.51721    1.266590    1.181930   3.4157   55.21 -0.3019 -0.0659  0.2360   984.9846  0.093331 -435.742711 -435.734584 -435.733640 -435.775667  28.284 -1303.122840 -1309.576770 -1316.688330 -1216.282497
8772      gdb_8773                 CC(C=O)C(C)C=O       2.30094    1.735310    1.077020   4.1695   69.15 -0.2513 -0.0358  0.2154  1104.1337  0.149444 -384.961364 -384.951504 -384.950560 -384.997625  33.188 -1724.924350 -1734.734825 -1744.811365 -1607.294650
8773      gdb_8774                 CC(C=O)C(O)C=O       3.45861    1.346040    1.195330   2.9712   62.61 -0.2621 -0.0432  0.2188  1031.9020  0.126516 -420.893603 -420.884568 -420.883624 -420.927882  31.024 -1546.070479 -1554.620917 -1563.511465 -1440.311995
8774      gdb_8775                 CC(C=O)N(C)C=O       3.92165    1.166080    1.130080   1.6147   66.99 -0.2497 -0.0436  0.2061  1106.9642  0.139389 -401.031473 -401.022166 -401.021221 -401.066101  31.628 -1620.314207 -1629.582515 -1639.065431 -1508.037159
8775      gdb_8776                 OC(C=O)C(O)C=O       4.44657    1.310390    1.185080   3.1543   55.86 -0.2758 -0.0529  0.2229   985.2934  0.103429 -456.820875 -456.812423 -456.811479 -456.854290  29.240 -1364.099772 -1371.238314 -1378.942870 -1270.914058
8776      gdb_8777                CN=C(C(=O)C#C)N       3.18100    1.633280    1.087440   2.0545   69.74 -0.2452 -0.0777  0.1675  1036.3820  0.104567 -378.701774 -378.692978 -378.692034 -378.735097  31.028 -1401.839418 -1408.762725 -1416.467281 -1308.747831
8777      gdb_8778                CN=C(C(=O)C#N)N       3.16167    1.662960    1.097820   5.7102   64.88 -0.2660 -0.1048  0.1612  1008.5637  0.093809 -394.802034 -394.793418 -394.792474 -394.835361  29.433 -1316.149299 -1322.296377 -1329.407937 -1229.437596
8778      gdb_8779                CN=C(C(=O)C=O)N       3.83284    1.376260    1.019950   4.9256   64.06 -0.2416 -0.1024  0.1392  1085.3278  0.104432 -415.873269 -415.864332 -415.863388 -415.907588  30.171 -1372.778221 -1379.612422 -1387.316977 -1280.055609
8779      gdb_8780                 CN=C(N)C(O)C#N       3.66522    1.294600    1.169030   3.8678   64.45 -0.2594 -0.0158  0.2436  1059.8200  0.117438 -395.983215 -395.974132 -395.973188 -396.017205  31.642 -1429.499387 -1437.130524 -1445.428076 -1329.832761
8780      gdb_8781                 CC(=NC)N(C)C=O       4.25850    1.279420    1.002290   3.4670   75.05 -0.2420 -0.0170  0.2250  1161.7384  0.151843 -381.151768 -381.142116 -381.141171 -381.186936  32.963 -1683.529463 -1693.469833 -1703.545745 -1564.853706
8781      gdb_8782                 CN=C(N)N(C)C=O       4.46330    1.281270    1.027150   3.9664   70.68 -0.2356 -0.0049  0.2307  1128.7182  0.141405 -397.210059 -397.200806 -397.199862 -397.244004  32.402 -1571.503419 -1580.804985 -1590.288529 -1458.437593
8782      gdb_8783                CCC(=O)C(=O)C#C       4.47898    1.281120    1.008390   0.3138   65.73 -0.2527 -0.1021  0.1506  1114.5558  0.103027 -382.531935 -382.522982 -382.522038 -382.566494  30.330 -1456.139027 -1462.964442 -1470.668998 -1364.183231
8783      gdb_8784                CCC(=O)C(=O)C#N       4.51715    1.278310    1.008590   3.9829   60.35 -0.2814 -0.1322  0.1492  1093.6975  0.092354 -398.629520 -398.620854 -398.619910 -398.663848  28.598 -1368.770321 -1374.886652 -1381.998211 -1283.046945
8784      gdb_8785                CNC(=N)C(=O)C#C       4.60237    1.332110    1.039770   0.6659   68.04 -0.2316 -0.0878  0.1437  1076.7570  0.105057 -378.702878 -378.693882 -378.692938 -378.737395  30.534 -1402.532188 -1409.329993 -1417.034549 -1310.189846
8785      gdb_8786                CNC(=N)C(=O)C#N       4.60411    1.336260    1.042400   3.4509   62.96 -0.2522 -0.1172  0.1350  1053.4859  0.094294 -394.800659 -394.791937 -394.790993 -394.834876  28.884 -1315.286474 -1321.367037 -1328.478596 -1229.133254
8786      gdb_8787                CNC(=O)C(=O)C#C       4.63734    1.335510    1.043730   0.9805   63.80 -0.2521 -0.0913  0.1609  1063.0539  0.093160 -398.603161 -398.594499 -398.593555 -398.637050  29.186 -1352.229812 -1358.348652 -1365.460212 -1266.230958
8787      gdb_8788                COC(=O)C(=O)C#C       4.66150    1.374590    1.068710   1.3946   59.07 -0.2677 -0.0972  0.1704  1028.6738  0.080471 -418.469552 -418.461077 -418.460133 -418.503575  28.038 -1280.659900 -1286.007532 -1292.526095 -1201.482697
8788      gdb_8789                COC(=O)C(=O)C#N       3.22020    1.708750    1.124310   3.5208   53.87 -0.3035 -0.1285  0.1750   960.8270  0.069708 -434.565750 -434.557539 -434.556595 -434.599661  26.356 -1192.420840 -1197.044954 -1202.970521 -1119.550730
8789      gdb_8790                C#CC(=O)C(=O)CO       4.60473    1.287330    1.012340   1.0243   59.04 -0.2552 -0.1054  0.1498  1059.5686  0.079477 -418.445364 -418.436720 -418.435776 -418.479306  29.037 -1265.481713 -1270.723295 -1277.241859 -1186.253681
8790      gdb_8791              C(C(=O)C(=O)C#N)O       4.64771    1.283950    1.012320   4.7037   53.84 -0.2843 -0.1361  0.1482  1038.8558  0.068751 -434.542157 -434.533789 -434.532845 -434.575914  27.313 -1177.616020 -1182.141615 -1188.067182 -1104.649273
8791      gdb_8792                CCC(=O)C(=O)C=O       3.59741    1.350380    1.101170   1.9917   59.47 -0.2469 -0.1131  0.1337  1073.1595  0.102728 -419.701754 -419.692719 -419.691774 -419.736714  29.508 -1426.026125 -1432.799457 -1440.503385 -1334.065936
8792      gdb_8793                CNC(=N)C(=O)C=O       4.02326    1.405170    1.048370   2.1499   61.90 -0.2355 -0.1190  0.1165  1061.4072  0.105119 -415.873933 -415.864942 -415.863998 -415.909284  29.512 -1373.194887 -1379.995202 -1387.699758 -1281.119864
8793      gdb_8794                CNC(=O)C(=O)C=O       5.20886    1.200630    0.981770   3.7165   57.12 -0.2456 -0.1188  0.1268  1110.5700  0.093124 -435.772305 -435.763593 -435.762649 -435.806922  28.248 -1321.693341 -1327.780179 -1334.891738 -1235.895291
8794      gdb_8795                COC(=O)C(=O)C=O       5.36175    1.220970    1.000790   3.7403   52.79 -0.2556 -0.1240  0.1315  1078.7569  0.080226 -455.638361 -455.629777 -455.628832 -455.673469  27.215 -1249.913214 -1255.191820 -1261.709756 -1171.160835
8795      gdb_8796              C(C(=O)C(=O)C=O)O       5.28902    1.148060    0.948820   2.9184   52.49 -0.2478 -0.1304  0.1174  1110.1693  0.079307 -455.613392 -455.604661 -455.603717 -455.648280  28.121 -1234.244942 -1239.431304 -1245.949867 -1155.354511
8796      gdb_8797                 CCC(=O)C(=N)NC       4.89181    1.142920    0.942530   2.0608   71.27 -0.2336 -0.0466  0.1870  1252.7813  0.151999 -381.154436 -381.144684 -381.143740 -381.189908  33.296 -1685.203657 -1695.081277 -1705.157816 -1566.718663
8797      gdb_8798                 CCC(=O)C(=O)CC       4.95896    1.085280    0.910090   0.0000   68.99 -0.2370 -0.0791  0.1578  1297.4930  0.149949 -384.985112 -384.975269 -384.974324 -385.021220  33.271 -1739.826433 -1749.647577 -1759.723489 -1622.100725
8798      gdb_8799                 CCC(=O)C(=O)CO       5.06030    1.091170    0.912610   1.3443   62.26 -0.2399 -0.0822  0.1577  1238.1701  0.126384 -420.898998 -420.889445 -420.888501 -420.934429  32.003 -1549.455890 -1557.681278 -1566.571826 -1444.420296
8799      gdb_8800                 CCC(=O)C(=O)NC       4.96472    1.140980    0.943910   1.2528   67.06 -0.2382 -0.0583  0.1799  1237.5317  0.140105 -401.057383 -401.047847 -401.046903 -401.092599  32.121 -1636.572965 -1645.697573 -1655.181117 -1524.664892
8800      gdb_8801                 CCC(=O)C(=O)OC       5.14521    1.156650    0.961100   1.1722   62.57 -0.2506 -0.0685  0.1821  1205.4429  0.127308 -420.923548 -420.914173 -420.913229 -420.958907  31.079 -1564.861236 -1573.198321 -1582.088868 -1459.780462
8801      gdb_8802                 CNC(=N)C(=O)CO       5.06380    1.145730    0.945320   1.6307   64.45 -0.2373 -0.0705  0.1667  1190.4235  0.128718 -417.073709 -417.064301 -417.063356 -417.109169  31.835 -1498.213506 -1506.529255 -1515.419175 -1392.835919
8802      gdb_8803                 CNC(=N)C(=O)OC       5.10386    1.218900    0.996230   1.7371   64.40 -0.2253 -0.0358  0.1894  1160.1545  0.129371 -417.095271 -417.085776 -417.084832 -417.130813  31.348 -1511.743855 -1520.005011 -1528.895558 -1406.417724
8803      gdb_8804                 CNC(=O)C(=O)CO       5.07310    1.147470    0.946840   0.9386   60.30 -0.2410 -0.0607  0.1804  1178.8592  0.116584 -436.971554 -436.962326 -436.961381 -437.006136  30.829 -1446.381262 -1453.921410 -1462.218334 -1347.190287
8804      gdb_8805                 CNC(=O)C(=O)NC       4.98298    1.202490    0.980710   0.0001   65.02 -0.2390 -0.0256  0.2134  1177.6819  0.130404 -417.131003 -417.121791 -417.120847 -417.165579  30.829 -1534.166006 -1542.604747 -1551.495295 -1428.233702
8805      gdb_8806                 CNC(=O)C(=O)OC       5.15975    1.217650    0.997560   1.9384   60.48 -0.2490 -0.0421  0.2069  1147.7431  0.117421 -436.994595 -436.985484 -436.984540 -437.029245  29.972 -1460.839697 -1468.453264 -1476.750815 -1361.691392
8806      gdb_8807                 COC(=O)C(=O)CO       5.25168    1.163640    0.964020   2.4291   55.89 -0.2532 -0.0712  0.1820  1147.0101  0.103735 -456.837318 -456.828230 -456.827285 -456.872014  29.820 -1374.417902 -1381.157349 -1388.861277 -1282.036028
8807      gdb_8808                 COC(=O)C(=O)OC       5.34092    1.240400    1.019550   0.0001   56.02 -0.2662 -0.0556  0.2106  1113.7615  0.104636 -456.861455 -456.852505 -456.851560 -456.896491  28.877 -1389.564087 -1396.390130 -1404.094058 -1297.395565
8808      gdb_8809               C(C(=O)C(=O)CO)O       5.16852    1.096520    0.914790   0.0004   55.61 -0.2428 -0.0853  0.1576  1179.4221  0.102822 -456.812787 -456.803527 -456.802583 -456.847571  30.729 -1359.024479 -1365.655994 -1373.360550 -1266.697825
8809      gdb_8810                 CCC(=O)C(=NC)N       3.88251    1.261380    0.969940   1.8590   72.25 -0.2392 -0.0478  0.1914  1218.3510  0.151559 -381.154886 -381.145198 -381.144254 -381.189705  33.936 -1685.486036 -1695.403816 -1705.480356 -1566.591279
8810      gdb_8811                 CN=C(C(=O)CO)N       3.99997    1.273280    0.978180   3.9781   65.58 -0.2487 -0.0632  0.1855  1154.8002  0.128286 -417.077133 -417.067883 -417.066939 -417.111158  32.390 -1500.362096 -1508.776992 -1517.667540 -1394.084035
8811      gdb_8812                 CNC(=O)C(=NC)N       3.78159    1.350570    1.008320   1.6129   69.65 -0.2323 -0.0167  0.2155  1160.0852  0.141479 -397.227079 -397.217538 -397.216594 -397.261526  32.907 -1582.183622 -1591.304466 -1600.788009 -1469.432805
8812      gdb_8813                 CN=C(C(=O)OC)N       4.09202    1.340790    1.024260   1.1249   65.69 -0.2383 -0.0329  0.2054  1134.3064  0.128806 -417.090748 -417.081521 -417.080576 -417.124822  31.771 -1508.905631 -1517.334960 -1526.224880 -1402.658318
8813      gdb_8814                 CC(C#C)C(=O)CO       2.95439    1.523440    1.044360   2.6010   66.87 -0.2607 -0.0318  0.2289  1092.2019  0.126759 -383.721045 -383.711874 -383.710930 -383.755643  32.451 -1574.464634 -1582.930358 -1591.820906 -1469.162349
8814      gdb_8815                 CC(C#N)C(=O)CO       2.98458    1.530690    1.051210   2.8037   62.07 -0.2828 -0.0502  0.2326  1066.6426  0.116318 -399.826706 -399.817823 -399.816879 -399.861119  30.532 -1492.163691 -1499.920958 -1508.218509 -1393.122691
8815      gdb_8816                 CCC(=O)C(C)C#C       2.85462    1.448580    1.104770   2.1039   73.86 -0.2413 -0.0160  0.2253  1131.5991  0.149971 -347.797651 -347.787930 -347.786986 -347.832901  34.230 -1758.868821 -1768.767148 -1778.843688 -1640.860734
8816      gdb_8817                 CCC(=O)C(C)C#N       2.93353    1.492510    1.043330   2.2879   69.11 -0.2668 -0.0341  0.2327  1129.4507  0.139518 -363.905971 -363.896557 -363.895613 -363.941103  32.243 -1678.236425 -1687.438217 -1696.921760 -1566.531665
8817      gdb_8818                 CCC(=O)C(O)C#C       3.00552    1.468040    1.080170   2.9324   66.76 -0.2604 -0.0340  0.2264  1099.6258  0.126670 -383.722307 -383.713070 -383.712126 -383.757124  32.428 -1575.256550 -1583.680859 -1592.571406 -1470.091690
8818      gdb_8819                 CCC(=O)C(O)C#N       3.04160    1.475740    1.082820   3.8059   61.96 -0.2922 -0.0545  0.2377  1075.6843  0.116245 -399.827458 -399.818588 -399.817644 -399.861881  30.427 -1492.635578 -1500.401002 -1508.698553 -1393.600853
8819      gdb_8820                 CNC(=N)C(O)C#N       4.01433    1.345410    1.050320   3.9739   63.51 -0.2379 -0.0112  0.2267  1079.3263  0.118030 -395.986363 -395.977268 -395.976324 -396.020795  31.147 -1431.474786 -1439.098393 -1447.395944 -1332.085518
8820      gdb_8821                 CNC(=O)C(C)C#C       2.81385    1.620010    1.094670   3.0037   71.82 -0.2429  0.0308  0.2737  1091.2571  0.139895 -363.867661 -363.858131 -363.857187 -363.902623  33.263 -1654.196555 -1663.325556 -1672.809100 -1542.385119
8821      gdb_8822                 CNC(=O)C(C)C#N       2.83879    1.638930    1.102020   0.9774   66.79 -0.2655  0.0126  0.2780  1064.3945  0.129517 -379.974980 -379.965721 -379.964776 -380.010229  31.272 -1572.936022 -1581.345898 -1590.235818 -1467.682055
8822      gdb_8823                 CNC(=O)C(N)C#C       2.87365    1.628940    1.080860   3.4833   68.01 -0.2390  0.0220  0.2610  1073.1748  0.129126 -379.908972 -379.899589 -379.898645 -379.943517  32.714 -1531.515408 -1539.847473 -1548.738020 -1425.819675
8823      gdb_8824                 CNC(=O)C(N)C#N       2.89851    1.644740    1.090600   2.5378   63.12 -0.2611  0.0021  0.2632  1045.9625  0.118759 -396.014872 -396.005800 -396.004856 -396.049329  30.743 -1449.364440 -1457.002479 -1465.300031 -1349.990860
8824      gdb_8825                 CNC(=O)C(O)C#C       2.93351    1.620300    1.095640   4.1948   64.28 -0.2567  0.0132  0.2699  1050.6311  0.116583 -399.790150 -399.781137 -399.780193 -399.824388  31.437 -1469.224472 -1476.900162 -1485.197714 -1370.073658
8825      gdb_8826                 CNC(=O)C(O)C#N       2.97916    1.616470    1.108500   4.2910   59.43 -0.2837 -0.0077  0.2760  1024.9208  0.106092 -415.895518 -415.886808 -415.885864 -415.929728  29.502 -1386.739669 -1393.716314 -1401.420870 -1293.948658
8826      gdb_8827                 COC(=O)C(C)C#C       3.06665    1.517430    1.153490   1.4920   67.17 -0.2593  0.0044  0.2637  1066.2938  0.127246 -383.740214 -383.730833 -383.729889 -383.775237  32.097 -1586.493354 -1594.827301 -1603.717849 -1481.457760
8827      gdb_8828                 COC(=O)C(C)C#N       3.02982    1.605890    1.128580   3.1452   62.25 -0.2909 -0.0118  0.2792  1040.4353  0.116928 -399.847300 -399.838290 -399.837345 -399.882150  30.042 -1505.086612 -1512.764184 -1521.061108 -1406.319833
8828      gdb_8829                 COC(=O)C(N)C#C       3.17209    1.488990    1.176020   1.7226   63.72 -0.2483 -0.0013  0.2470  1040.0346  0.116734 -399.781914 -399.772772 -399.771827 -399.816152  31.438 -1464.056308 -1471.651050 -1479.947974 -1364.905494
8829      gdb_8830                 COC(=O)C(N)C#N       3.07155    1.597620    1.141910   3.9089   58.68 -0.2748 -0.0161  0.2587  1015.2810  0.105895 -415.887385 -415.878323 -415.877379 -415.922966  29.672 -1381.636139 -1388.391900 -1396.096456 -1289.705443
8830      gdb_8831                 COC(=O)C(O)C#C       3.12370    1.552930    1.166170   2.8521   59.90 -0.2692 -0.0083  0.2609  1016.0887  0.103959 -419.662043 -419.653132 -419.652187 -419.696179  30.471 -1401.107115 -1407.958259 -1415.662187 -1308.629859
8831      gdb_8832                 COC(=O)C(O)C#N       3.14437    1.577690    1.164200   4.3413   55.19 -0.3096 -0.0289  0.2807   991.9639  0.093541 -435.767068 -435.758515 -435.757571 -435.800970  28.473 -1318.407077 -1324.593688 -1331.705247 -1232.160357
8832      gdb_8833                 OCC(=O)C(O)C#C       3.08590    1.475580    1.093120   1.4422   59.80 -0.2755 -0.0496  0.2259  1040.7873  0.103281 -419.642276 -419.633396 -419.632452 -419.676596  30.960 -1388.703145 -1395.573741 -1403.278296 -1296.341350
8833      gdb_8834                 OCC(=O)C(O)C#N       3.13445    1.478070    1.090560   2.6000   55.09 -0.2972 -0.0703  0.2268  1019.7336  0.092652 -435.745727 -435.737120 -435.736176 -435.779897  29.096 -1305.015407 -1311.168133 -1318.279692 -1218.936860
8834      gdb_8835                 CC(C=O)C(=O)CO       2.77274    1.544750    1.114790   3.2568   62.55 -0.2685 -0.0613  0.2071  1063.7167  0.126591 -420.900013 -420.890719 -420.889775 -420.934912  31.457 -1550.092812 -1558.480725 -1567.371272 -1444.723383
8835      gdb_8836                 CCC(=N)N(C)C=O       3.75276    1.309110    0.988410   0.8512   72.10 -0.2589 -0.0192  0.2398  1174.5614  0.153464 -381.156664 -381.147697 -381.146752 -381.190461  31.943 -1686.601747 -1696.971961 -1707.047873 -1567.065676
8836      gdb_8837                 CCC(=O)C(C)C=O       2.69416    1.533860    1.102400   1.6830   69.59 -0.2514 -0.0506  0.2007  1122.4788  0.149835 -384.978302 -384.968527 -384.967583 -385.013699  33.167 -1735.553097 -1745.416911 -1755.493451 -1617.381230
8837      gdb_8838                 CCC(=O)C(O)C=O       3.54794    1.282780    1.065850   4.2967   63.28 -0.2567 -0.0517  0.2051  1120.7763  0.126547 -420.899752 -420.890615 -420.889671 -420.934646  31.240 -1549.929032 -1558.415464 -1567.306011 -1444.556466
8838      gdb_8839                 CCC(=O)N(C)C=N       4.61502    1.224800    0.985620   1.9672   72.50 -0.2475 -0.0119  0.2356  1186.9243  0.152888 -381.163232 -381.153888 -381.152944 -381.198032  32.297 -1690.723227 -1700.856869 -1710.933409 -1571.816546
8839      gdb_8840                 CCC(=O)N(C)C=O       4.65375    1.217450    0.982610   3.7721   66.98 -0.2557 -0.0283  0.2274  1167.6855  0.140459 -401.060939 -401.051817 -401.050873 -401.095202  31.381 -1638.804387 -1648.188784 -1657.672328 -1526.298298
8840      gdb_8841                 CN(C=N)C(=O)CO       4.73955    1.239960    0.995100   2.0034   65.44 -0.2616 -0.0263  0.2353  1122.4845  0.129618 -417.086522 -417.077612 -417.076668 -417.121916  30.509 -1506.253778 -1514.882027 -1523.772575 -1400.834776
8841      gdb_8842                 CN(C=O)C(=N)CO       4.69988    1.205820    0.975220   4.0193   64.08 -0.2500 -0.0181  0.2319  1133.9435  0.129866 -417.077667 -417.068861 -417.067916 -417.111799  30.662 -1500.697186 -1509.390696 -1518.280616 -1394.486268
8842      gdb_8843                 CN(C=O)C(=O)CN       4.69831    1.215430    0.982280   2.3670   63.19 -0.2501 -0.0324  0.2176  1137.9886  0.129681 -417.102972 -417.093807 -417.092863 -417.137670  30.935 -1516.576301 -1525.044535 -1533.935083 -1410.720553
8843      gdb_8844                 CN(C=O)C(=O)CO       4.77866    1.231730    0.991490   2.1962   60.09 -0.2744 -0.0434  0.2310  1103.8107  0.117190 -436.983263 -436.974626 -436.973682 -437.016875  29.652 -1453.728765 -1461.639771 -1469.937322 -1353.929106
8844      gdb_8845                 CNC(=O)C(C)C=O       2.67102    1.743270    1.107070   1.4870   66.90 -0.2493 -0.0446  0.2047  1070.0086  0.139744 -401.047496 -401.037975 -401.037030 -401.082658  32.056 -1630.368783 -1639.502804 -1648.985720 -1518.426825
8845      gdb_8846                 CNC(=O)C(O)C=O       3.78665    1.310100    1.131840   1.9254   59.93 -0.2529 -0.0459  0.2070  1061.5278  0.117193 -436.977001 -436.968309 -436.967365 -437.010934  29.825 -1449.799304 -1457.675797 -1465.973348 -1350.201075
8846      gdb_8847                 CNC(=O)N(C)C=N       4.71088    1.271780    1.014330   3.0835   70.13 -0.2393  0.0134  0.2527  1140.3573  0.142081 -397.222835 -397.213449 -397.212504 -397.257934  31.867 -1579.520474 -1588.738581 -1598.221497 -1467.178793
8847      gdb_8848                 CNC(=O)N(C)C=O       4.74554    1.265680    1.012040   4.9934   64.71 -0.2551 -0.0033  0.2518  1120.3071  0.129712 -417.121678 -417.112508 -417.111564 -417.156343  30.886 -1528.314485 -1536.779581 -1545.670129 -1422.438029
8848      gdb_8849                 CN(C=O)C(=N)OC       4.64735    1.293430    1.047180   2.5757   64.83 -0.2565 -0.0108  0.2456  1095.4424  0.129611 -417.087611 -417.078739 -417.077795 -417.121463  30.368 -1506.937136 -1515.589230 -1524.479777 -1400.550515
8849      gdb_8850                 COC(=O)C(C)C=O       3.57792    1.227420    1.117290   2.6630   62.82 -0.2556 -0.0357  0.2199  1117.9027  0.127361 -420.919612 -420.910237 -420.909293 -420.955234  30.904 -1562.391361 -1570.728446 -1579.618993 -1457.475621
8850      gdb_8851                 COC(=O)C(O)C=O       3.86492    1.340710    1.129220   3.6343   56.01 -0.2753 -0.0527  0.2226  1039.7383  0.104018 -456.843478 -456.834750 -456.833805 -456.877672  29.146 -1378.283358 -1385.248708 -1392.952636 -1285.586473
8851      gdb_8852                 CN(C=N)C(=O)OC       4.77422    1.321060    1.048390   1.7763   65.83 -0.2481  0.0017  0.2498  1095.0799  0.129948 -417.102409 -417.093384 -417.092440 -417.136614  30.305 -1516.223014 -1524.779099 -1533.669647 -1410.057904
8852      gdb_8853                 CN(C=O)C(=O)OC       4.80954    1.314650    1.046040   3.7931   60.52 -0.2676 -0.0155  0.2521  1075.2332  0.117515 -437.000781 -436.991961 -436.991017 -437.034664  29.366 -1464.721468 -1472.517639 -1480.815191 -1365.091864
8853      gdb_8854                 OCC(=O)C(O)C=O       4.02985    1.199320    1.085700   2.6706   56.15 -0.2726 -0.0708  0.2017  1073.3688  0.103338 -456.820411 -456.811767 -456.810823 -456.854408  29.588 -1363.808608 -1370.826668 -1378.531224 -1270.988104
8854      gdb_8855                 CC(CO)C(=O)C#C       3.94984    1.221590    1.029570   1.4766   67.85 -0.2627 -0.0582  0.2045  1127.8875  0.126961 -383.714150 -383.704768 -383.703824 -383.748578  32.656 -1570.137960 -1578.471279 -1587.361827 -1464.728998
8855      gdb_8856                 CC(CO)C(=O)C#N       3.97423    1.227330    1.027780   3.7768   62.62 -0.2861 -0.0869  0.1992  1104.2885  0.116317 -399.814633 -399.805535 -399.804590 -399.848943  30.871 -1484.587775 -1492.210127 -1500.507051 -1385.482141
8856      gdb_8857                 CCC(C)C(=O)C#C       3.81909    1.202740    1.024840   2.6991   75.09 -0.2597 -0.0555  0.2043  1189.7545  0.150318 -347.792585 -347.782936 -347.781992 -347.827480  33.949 -1755.689861 -1765.633368 -1775.709908 -1637.459008
8857      gdb_8858                 CCC(C)C(=O)C#N       3.84558    1.209360    1.021650   3.7384   69.76 -0.2913 -0.0838  0.2076  1166.2256  0.139756 -363.893635 -363.884294 -363.883350 -363.928329  32.142 -1670.495474 -1679.743074 -1689.226618 -1558.515865
8858      gdb_8859                 CCC(O)C(=O)C#C       2.99049    1.477700    1.055010   3.0636   68.88 -0.2708 -0.0724  0.1984  1102.4706  0.127106 -383.722218 -383.713143 -383.712199 -383.756222  32.175 -1575.200702 -1583.726667 -1592.617214 -1469.525677
8859      gdb_8860                 CCC(O)C(=O)C#N       2.99481    1.487390    1.059290   1.8794   63.85 -0.2927 -0.1013  0.1914  1078.1764  0.116284 -399.820311 -399.811421 -399.810477 -399.854304  30.606 -1488.150771 -1495.903645 -1504.201196 -1388.846217
8860      gdb_8861                 CCN(C)C(=N)C#N       3.64723    1.437750    1.129880   3.2969   73.09 -0.2370 -0.0390  0.1981  1066.9967  0.141739 -360.057500 -360.048340 -360.047396 -360.091647  31.759 -1612.447126 -1621.807678 -1631.291222 -1499.764080
8861      gdb_8862                 CCN(C)C(=O)C#C       3.68560    1.422220    1.127540   3.5665   73.65 -0.2426 -0.0232  0.2194  1078.9506  0.139866 -363.855526 -363.846153 -363.845209 -363.889883  32.713 -1646.581733 -1655.809253 -1665.292797 -1534.390654
8862      gdb_8863                 CCN(C)C(=O)C#N       3.68187    1.431190    1.132270   5.1736   68.15 -0.2675 -0.0479  0.2195  1054.0807  0.129434 -379.958431 -379.949376 -379.948432 -379.992651  30.831 -1562.551376 -1571.089263 -1579.979811 -1456.651702
8863      gdb_8864                 CNC(C)C(=O)C#N       2.61983    1.677870    1.092920   4.6318   67.45 -0.2478 -0.0804  0.1673  1071.2862  0.128413 -379.929336 -379.920024 -379.919080 -379.964275  31.592 -1544.294001 -1552.670619 -1561.561167 -1438.845507
8864      gdb_8865                 COC(C)C(=O)C#C       2.30058    1.767960    1.433430   2.0349   67.77 -0.2504 -0.0633  0.1870   978.8033  0.126376 -383.706337 -383.696930 -383.695986 -383.740973  32.315 -1565.235232 -1573.552864 -1582.443411 -1459.956792
8865      gdb_8866                 COC(C)C(=O)C#N       3.89820    1.286870    1.083930   4.1770   63.57 -0.2794 -0.0864  0.1931  1086.2459  0.115517 -399.802599 -399.793440 -399.792496 -399.837178  30.602 -1477.036332 -1484.620406 -1492.917957 -1378.099498
8866      gdb_8867                 OCC(O)C(=O)C#C       3.17339    1.458650    1.068140   2.3977   61.89 -0.2643 -0.0804  0.1839  1045.6302  0.104245 -419.644424 -419.635856 -419.634911 -419.677868  30.365 -1390.051034 -1397.117413 -1404.821341 -1297.139542
8867      gdb_8868                 OCC(O)C(=O)C#N       2.47321    1.966740    1.202550   2.7279   56.34 -0.2825 -0.1017  0.1808   941.8838  0.093050 -435.738650 -435.730101 -435.729156 -435.772282  29.181 -1300.574526 -1306.763647 -1313.874579 -1214.158379
8868      gdb_8869                 CC(CO)C(=O)C=O       3.33059    1.272260    1.088570   1.0082   61.84 -0.2511 -0.0988  0.1523  1099.5774  0.127143 -420.889506 -420.880229 -420.879285 -420.924227  31.542 -1543.499575 -1551.898155 -1560.788703 -1438.018450
8869      gdb_8870                 CCC(C)C(=O)C=O       3.25047    1.271640    1.083930   1.2039   68.87 -0.2477 -0.0936  0.1541  1155.4944  0.150461 -384.968072 -384.958498 -384.957554 -385.003088  32.888 -1729.133680 -1739.123623 -1749.200163 -1610.722732
8870      gdb_8871                 CCC(O)C(=O)C=O       2.74689    1.575750    1.103020   0.9376   62.82 -0.2666 -0.1093  0.1573  1068.9955  0.127074 -420.895403 -420.886293 -420.885348 -420.929691  31.353 -1547.199996 -1555.703370 -1564.593290 -1441.447159
8871      gdb_8872                 CCN(C)C(=N)C=O       3.73989    1.343970    1.075520   3.5651   72.10 -0.2278 -0.0671  0.1607  1119.1910  0.152360 -381.125603 -381.116264 -381.115319 -381.160042  32.397 -1667.110690 -1677.247471 -1687.323383 -1547.977479
8872      gdb_8873                 CCN(C)C(=O)C=O       3.37838    1.482230    1.134800   2.6610   67.40 -0.2487 -0.0725  0.1762  1064.6360  0.140119 -401.030529 -401.021201 -401.020257 -401.065417  31.580 -1619.721838 -1628.976968 -1638.460512 -1507.607943
8873      gdb_8874                 COC(C)C(=O)C=O       3.33753    1.364060    1.140640   1.8566   62.72 -0.2501 -0.0974  0.1527  1076.0729  0.126239 -420.877794 -420.868432 -420.867488 -420.912577  31.345 -1536.150190 -1544.495432 -1553.385979 -1430.707970
8874      gdb_8875                 OCC(O)C(=O)C=O       2.88410    1.574110    1.113120   1.8653   56.00 -0.2655 -0.1168  0.1487  1011.9275  0.104200 -456.817460 -456.808889 -456.807944 -456.851145  29.506 -1361.956829 -1369.020698 -1376.724626 -1268.940542
8875      gdb_8876                  CC(CO)C(=O)CO       4.28060    1.024820    0.971680   2.5302   64.72 -0.2633 -0.0267  0.2366  1239.8919  0.150857 -422.087121 -422.077384 -422.076440 -422.122502  33.694 -1667.162146 -1677.049178 -1687.125717 -1548.724215
8876      gdb_8877                  CCC(=O)C(C)CO       4.24548    1.026520    0.950330   1.2831   71.54 -0.2396 -0.0090  0.2306  1306.9398  0.173894 -386.163575 -386.153239 -386.152295 -386.199639  35.594 -1851.470952 -1862.759839 -1874.022371 -1720.346671
8877      gdb_8878                  CCC(=O)C(C)OC       3.25629    1.292270    0.982490   2.5870   72.29 -0.2398 -0.0101  0.2297  1245.5803  0.173166 -386.157013 -386.146754 -386.145809 -386.193134  35.281 -1847.353238 -1858.690443 -1869.952347 -1716.264725
8878      gdb_8879                  CCC(=O)C(O)CO       3.92567    1.143140    0.944810   2.4122   64.94 -0.2585 -0.0321  0.2263  1235.5239  0.151318 -422.095078 -422.085646 -422.084702 -422.130083  33.171 -1672.155235 -1682.233657 -1692.310197 -1553.481361
8879      gdb_8880                  CCC(C)C(=O)CC       4.00285    1.006760    0.965690   2.3918   78.76 -0.2363 -0.0059  0.2304  1368.7753  0.197317 -350.241575 -350.231015 -350.230071 -350.278334  36.830 -2036.749887 -2049.675945 -2062.124468 -1892.946787
8880      gdb_8881                  CCC(C)C(=O)CO       3.62888    1.082550    0.976540   3.0215   71.93 -0.2611 -0.0230  0.2381  1284.5736  0.174404 -386.165699 -386.155785 -386.154840 -386.201274  34.907 -1852.803781 -1864.357477 -1875.619381 -1721.372649
8881      gdb_8882                  CCC(C)C(=O)NC       3.71296    1.081910    1.004490   3.3068   76.57 -0.2388  0.0394  0.2782  1305.3584  0.187116 -366.308729 -366.298282 -366.297338 -366.345178  36.052 -1930.285455 -1942.393241 -1954.248769 -1792.665201
8882      gdb_8883                  CCC(C)C(=O)OC       4.26054    1.103960    0.981900   1.6032   71.97 -0.2639  0.0180  0.2819  1277.0176  0.174664 -386.186212 -386.176092 -386.175148 -386.222186  34.680 -1865.675873 -1877.100302 -1888.362834 -1734.495117
8883      gdb_8884                  CCC(O)C(=O)CC       3.70708    1.150680    0.932590   2.8175   72.23 -0.2625 -0.0235  0.2390  1298.4766  0.174298 -386.171978 -386.162088 -386.161144 -386.207242  34.954 -1856.743910 -1868.312666 -1879.575198 -1725.117622
8884      gdb_8885                  CCC(O)C(=O)CO       3.82380    1.156410    0.937390   1.7755   65.27 -0.2744 -0.0397  0.2347  1235.9485  0.150926 -422.093417 -422.083919 -422.082974 -422.128287  33.425 -1671.112943 -1681.149949 -1691.225861 -1552.354355
8885      gdb_8886                  CCC(O)C(=O)NC       3.68858    1.196910    0.974080   4.0418   69.50 -0.2539  0.0230  0.2769  1243.2594  0.163929 -402.239166 -402.229325 -402.228381 -402.274500  34.215 -1750.300814 -1761.011137 -1771.680673 -1625.095825
8886      gdb_8887                  CCC(O)C(=O)OC       3.72209    1.244720    1.000730   2.6819   65.36 -0.2658  0.0037  0.2694  1199.0025  0.151515 -422.114698 -422.105120 -422.104176 -422.149509  33.056 -1684.466962 -1694.453768 -1704.530307 -1565.671351
8887      gdb_8888                  CCC(=O)N(C)CC       3.51088    1.279130    1.028430   3.3320   76.60 -0.2311  0.0377  0.2687  1234.4670  0.186965 -366.302587 -366.292291 -366.291347 -366.338589  35.554 -1926.431295 -1938.633835 -1950.489362 -1788.530544
8888      gdb_8889                  CCN(C)C(=O)CO       3.59643    1.289590    1.036010   4.4505   69.37 -0.2460  0.0234  0.2694  1173.1138  0.163920 -402.227992 -402.218259 -402.217315 -402.263522  33.603 -1743.289028 -1754.067123 -1764.736658 -1618.207032
8889      gdb_8890                  CCN(C)C(=O)NC       3.69239    1.313470    1.051840   3.5913   73.55 -0.2245  0.0693  0.2938  1190.6834  0.175786 -382.359014 -382.348614 -382.347670 -382.395295  35.142 -1813.235574 -1824.483673 -1835.746204 -1681.887272
8890      gdb_8891                  CCN(C)C(=O)OC       3.64474    1.365450    1.097150   2.1909   69.59 -0.2342  0.0629  0.2971  1143.9913  0.163706 -402.241601 -402.231502 -402.230558 -402.277872  33.620 -1751.828798 -1762.377224 -1773.046760 -1627.211786
8891      gdb_8892                  CNC(=O)C(C)CO       4.06450    1.047740    1.018540   2.4384   69.36 -0.2415  0.0350  0.2765  1250.4736  0.163652 -402.230759 -402.220520 -402.219575 -402.266979  34.817 -1745.025345 -1755.485920 -1766.154828 -1620.376330
8892      gdb_8893                  CNC(=O)C(C)OC       3.19926    1.366090    1.030450   3.2816   69.87 -0.2380  0.0376  0.2756  1188.1593  0.163342 -402.227427 -402.217365 -402.216421 -402.263094  34.232 -1742.934485 -1753.506130 -1764.175665 -1617.938458
8893      gdb_8894                  CNC(=O)C(O)CO       2.53124    1.733340    1.080880   3.4859   61.91 -0.2523  0.0227  0.2750  1076.5582  0.141410 -438.164538 -438.155401 -438.154457 -438.198696  32.150 -1567.137839 -1576.512196 -1585.995740 -1454.309838
8894      gdb_8895                  CNC(C)C(=O)OC       4.36588    1.130950    1.027210   1.6664   69.01 -0.2157  0.0156  0.2312  1226.5163  0.163460 -402.221682 -402.211754 -402.210810 -402.257007  34.002 -1739.329446 -1749.985177 -1760.654712 -1614.118810
8895      gdb_8896                  COC(=O)C(C)CO       4.43514    1.121490    0.980460   0.3898   64.82 -0.2653  0.0155  0.2808  1213.3705  0.151289 -422.108039 -422.098183 -422.097238 -422.143467  33.403 -1680.288379 -1690.100738 -1700.176650 -1561.879941
8896      gdb_8897                  COC(=O)C(N)CO       3.81584    1.217820    1.019610   3.0980   61.55 -0.2328  0.0090  0.2419  1160.6562  0.140714 -438.151658 -438.142045 -438.141101 -438.186647  32.733 -1559.055523 -1568.131186 -1577.614729 -1446.748982
8897      gdb_8898                  COC(=O)C(O)CO       3.95432    1.236760    1.010410   2.8376   58.18 -0.2606 -0.0049  0.2556  1138.4722  0.128614 -458.037488 -458.028414 -458.027470 -458.071764  31.237 -1499.683759 -1508.209096 -1517.099644 -1393.667369
8898      gdb_8899                  COC(C)C(=O)CO       3.34486    1.307010    0.995570   3.7305   65.27 -0.2622 -0.0272  0.2350  1179.8213  0.150122 -422.080486 -422.070790 -422.069846 -422.115735  33.463 -1662.998624 -1672.911384 -1682.987923 -1544.477862
8899      gdb_8900                  COC(C)C(=O)OC       2.76385    1.638740    1.136330   2.4755   65.65 -0.2495  0.0053  0.2548  1090.4022  0.150708 -422.097621 -422.087770 -422.086825 -422.133206  33.108 -1673.750991 -1683.566486 -1693.642398 -1555.441071
8900      gdb_8901                  OCC(O)C(=O)CO       2.63175    1.574120    1.058180   2.4202   57.86 -0.2723 -0.0393  0.2330  1075.5418  0.127783 -458.014739 -458.005650 -458.004706 -458.048815  32.028 -1485.408557 -1493.924481 -1502.815029 -1379.266665
8901      gdb_8902                  CC(C#C)C(O)CO       3.67697    1.163660    1.061540   2.2396   69.66 -0.2560  0.0459  0.3019  1162.9916  0.150937 -384.897766 -384.888216 -384.887271 -384.932007  34.753 -1685.016032 -1695.021036 -1705.096948 -1566.118764
8902      gdb_8903                  CC(C#N)C(O)CO       2.87399    1.289680    1.222140   4.3244   64.51 -0.2751  0.0373  0.3125  1079.4882  0.140503 -401.005070 -400.995710 -400.994766 -401.039273  33.093 -1603.746087 -1612.981137 -1622.464680 -1491.202347
8903      gdb_8904                  CC(CO)C(C)C#C       2.65129    1.461200    0.998410   1.0228   77.04 -0.2559  0.0538  0.3097  1194.3169  0.174017 -348.971680 -348.961626 -348.960682 -349.006228  36.582 -1867.730965 -1879.197437 -1890.459969 -1735.911405
8904      gdb_8905                  CC(CO)C(C)C#N       2.67754    1.472040    1.006160   3.2079   71.83 -0.2747  0.0349  0.3096  1166.1048  0.163709 -365.081056 -365.071305 -365.070361 -365.115554  34.533 -1787.761218 -1798.528645 -1809.198181 -1662.287656
8905      gdb_8906                  CC(CO)C(N)C#N       3.64901    1.163240    1.056810   3.9002   68.26 -0.2671  0.0268  0.2938  1154.2283  0.152958 -381.123967 -381.114306 -381.113362 -381.158377  34.028 -1666.084086 -1676.018808 -1686.095348 -1546.932677
8906      gdb_8907                  CC(CO)C(O)C#C       3.73927    1.163850    1.056350   0.3961   69.64 -0.2650  0.0305  0.2954  1158.7342  0.150270 -384.895434 -384.885511 -384.884567 -384.929952  35.393 -1683.552681 -1693.323624 -1703.400163 -1564.829233
8907      gdb_8908                  CC(CO)C(O)C#N       3.73955    1.170620    1.061930   3.9493   64.60 -0.2799  0.0100  0.2899  1131.7690  0.139996 -401.001805 -400.992276 -400.991331 -401.036126  33.288 -1601.697270 -1610.826271 -1620.309187 -1489.227577
8908      gdb_8909                  CCC(C)C(C)C#C       3.37358    1.221840    0.960320   0.6727   84.35 -0.2576  0.0572  0.3148  1282.6668  0.197546 -313.048996 -313.038745 -313.037801 -313.083784  37.791 -2052.580684 -2065.701270 -2078.149793 -1907.796787
8909      gdb_8910                  CCC(C)C(C)C#N       3.38399    1.231940    0.964620   4.0584   79.03 -0.3104  0.0385  0.3489  1254.2468  0.187411 -329.158611 -329.148722 -329.147778 -329.193251  35.662 -1972.760912 -1985.219475 -1997.075003 -1834.261518
8910      gdb_8911                  CCC(C)C(N)C#N       3.41318    1.240090    0.973250   4.7661   75.47 -0.2597  0.0251  0.2849  1227.4920  0.176332 -345.199450 -345.189645 -345.188701 -345.233997  35.332 -1849.783580 -1861.405675 -1872.668206 -1717.603202
8911      gdb_8912                  CCC(C)C(O)C#C       3.46929    1.231810    0.978510   1.2873   77.18 -0.2632  0.0325  0.2958  1233.6964  0.173705 -348.974066 -348.963960 -348.963016 -349.008863  36.661 -1869.228202 -1880.662043 -1891.924575 -1737.564891
8912      gdb_8913                  CCC(C)C(O)C#N       3.48431    1.239950    0.981800   3.4102   72.00 -0.2979  0.0123  0.3101  1206.5033  0.163438 -365.081029 -365.071291 -365.070347 -365.115648  34.589 -1787.744276 -1798.519860 -1809.189396 -1662.346642
8913      gdb_8914                  CCC(N)C(N)C#N       3.56726    1.237310    0.982000   4.0153   72.52 -0.2481  0.0367  0.2848  1205.1281  0.165372 -361.246633 -361.236838 -361.235894 -361.281193  34.988 -1730.787166 -1741.526355 -1752.195891 -1604.992319
8914      gdb_8915                  CCC(O)C(C)C#C       3.50266    1.244500    0.976450   1.7600   77.34 -0.2546  0.0528  0.3073  1234.8755  0.173603 -348.975466 -348.965302 -348.964358 -349.010345  36.775 -1870.106714 -1881.504160 -1892.766692 -1738.494859
8915      gdb_8916                  CCC(O)C(C)C#N       3.52556    1.250880    0.980480   4.9869   72.17 -0.2835  0.0346  0.3181  1208.0952  0.163458 -365.084496 -365.074728 -365.073784 -365.119135  34.632 -1789.919849 -1800.676609 -1811.346144 -1664.534766
8916      gdb_8917                  CCC(O)C(N)C#N       3.62974    1.248930    0.987020   3.9344   68.88 -0.2699  0.0273  0.2972  1184.1433  0.152681 -381.128176 -381.118556 -381.117612 -381.162548  34.138 -1668.725271 -1678.685721 -1688.762261 -1549.550017
8917      gdb_8918                  CCC(O)C(O)C#C       3.62753    1.247890    0.991530   0.1327   70.26 -0.2530  0.0300  0.2830  1188.5372  0.149976 -384.899141 -384.889211 -384.888267 -384.933710  35.555 -1685.878857 -1695.645407 -1705.721947 -1567.187412
8918      gdb_8919                  CCC(O)C(O)C#N       3.65373    1.253290    0.994070   3.9670   65.19 -0.2797  0.0095  0.2892  1163.0035  0.139777 -401.005303 -400.995805 -400.994861 -401.039565  33.422 -1603.892296 -1613.040750 -1622.524293 -1491.385580
8919      gdb_8920                  CCN(C)C(C)C#N       3.54245    1.303540    1.024730   4.1025   76.55 -0.2327  0.0329  0.2656  1186.2827  0.175610 -345.185468 -345.175778 -345.174834 -345.220009  34.642 -1841.009750 -1852.704007 -1863.966539 -1708.825606
8920      gdb_8921                  CNC(C)C(O)C#N       2.40737    1.726800    1.287050   4.8427   68.33 -0.2549  0.0244  0.2792  1027.0181  0.153183 -381.122537 -381.113329 -381.112385 -381.156347  32.942 -1665.186748 -1675.405732 -1685.482271 -1545.658833
8921      gdb_8922                  COC(C)C(C)C#C       3.44854    1.315060    1.021480   1.0641   77.61 -0.2510  0.0560  0.3070  1191.1236  0.173348 -348.968593 -348.958457 -348.957513 -349.003509  36.273 -1865.793845 -1877.208861 -1888.471393 -1734.205208
8922      gdb_8923                  COC(C)C(C)C#N       3.45643    1.326340    1.025940   3.8275   72.41 -0.2690  0.0370  0.3060  1163.4519  0.163103 -365.077516 -365.067717 -365.066773 -365.112294  34.214 -1785.539836 -1796.277143 -1806.946678 -1660.241977
8923      gdb_8924                  COC(C)C(N)C#N       2.38830    1.770120    1.273080   4.2213   68.36 -0.2542  0.0238  0.2780  1028.5329  0.152286 -381.116746 -381.107058 -381.106114 -381.151442  33.743 -1661.552843 -1671.470623 -1681.547162 -1542.580902
8924      gdb_8925                  COC(C)C(O)C#C       2.65424    1.567120    1.216080   2.4103   69.80 -0.2588  0.0407  0.2995  1069.9997  0.150141 -384.891229 -384.881474 -384.880530 -384.925799  34.662 -1680.914006 -1690.790370 -1700.866910 -1562.223189
8925      gdb_8926                  COC(C)C(O)C#N       2.67118    1.577460    1.229310   4.4289   64.94 -0.2776  0.0206  0.2982  1042.6733  0.139837 -400.998801 -400.989395 -400.988451 -401.033252  32.593 -1599.812233 -1609.018417 -1618.501961 -1487.424116
8926      gdb_8927                  NC(C#N)C(O)CO       3.90070    1.188200    1.085580   6.9425   61.34 -0.2631  0.0253  0.2884  1100.2059  0.129722 -417.048409 -417.039290 -417.038346 -417.082145  32.334 -1482.337528 -1490.834627 -1499.725175 -1375.878116
8927      gdb_8928                  NC(CO)C(N)C#N       3.68194    1.198120    1.067530   2.7404   64.75 -0.2560  0.0113  0.2674  1119.2391  0.142537 -397.169528 -397.160373 -397.159429 -397.203361  32.962 -1546.069852 -1555.432914 -1564.916457 -1432.933744
8928      gdb_8929                  NC(CO)C(O)C#N       3.99020    1.181460    1.096350   4.9092   61.15 -0.2707  0.0234  0.2940  1091.9102  0.130361 -417.053002 -417.044146 -417.043201 -417.086471  31.635 -1485.219677 -1493.881811 -1502.771731 -1378.592720
8929      gdb_8930                  OCC(O)C(O)C#C       3.80303    1.261960    1.001030   1.6984   62.98 -0.2611  0.0283  0.2895  1125.3694  0.127106 -420.821504 -420.812043 -420.811099 -420.855576  33.798 -1500.827708 -1509.110827 -1518.001374 -1394.939329
8930      gdb_8931                  OCC(O)C(O)C#N       3.82733    1.269240    1.004800   5.2351   57.96 -0.2836  0.0072  0.2908  1098.9152  0.116716 -436.927471 -436.918366 -436.917422 -436.961373  31.771 -1418.718783 -1426.336115 -1434.633666 -1319.101102
8931      gdb_8932                  CC(C=O)C(O)CO       3.64430    1.072690    1.029400   2.9342   64.69 -0.2481 -0.0277  0.2204  1197.5428  0.150990 -422.075793 -422.066220 -422.065276 -422.110799  33.571 -1660.053724 -1670.043667 -1680.120207 -1541.380477
8932      gdb_8933                  CC(CO)C(C)C=O       2.63222    1.396630    0.978150   1.6748   72.08 -0.2465 -0.0200  0.2265  1208.5285  0.173704 -386.149654 -386.139498 -386.138554 -386.185070  35.508 -1842.735399 -1854.137238 -1865.399769 -1711.204493
8933      gdb_8934                  CC(CO)C(O)C=O       4.29598    1.096970    1.028200   0.9051   64.86 -0.2644 -0.0400  0.2244  1167.1064  0.150821 -422.080414 -422.070916 -422.069972 -422.114725  33.546 -1662.953443 -1672.990450 -1683.066989 -1543.844077
8934      gdb_8935                  CC(CO)N(C)C=O       2.69323    1.450920    1.340180   4.7094   68.99 -0.2316  0.0392  0.2707  1053.9676  0.163496 -402.216303 -402.206391 -402.205447 -402.251431  34.151 -1735.954075 -1746.619846 -1757.289381 -1610.619820
8935      gdb_8936                  CCC(C)C(C)C=O       3.39210    1.170280    0.929540   2.7964   79.13 -0.2437 -0.0171  0.2266  1303.6273  0.197242 -350.226818 -350.216426 -350.215482 -350.262661  36.738 -2027.489737 -2040.521216 -2052.969740 -1883.111838
8936      gdb_8937                  CCC(C)C(O)C=O       3.66694    1.165180    0.964060   2.2640   72.34 -0.2691 -0.0381  0.2310  1247.8276  0.174275 -386.156619 -386.146886 -386.145942 -386.191478  34.796 -1847.105999 -1858.773274 -1870.035806 -1715.225570
8937      gdb_8938                  CCC(C)N(C)C=O       2.54857    1.450800    1.189340   3.9071   76.12 -0.2385  0.0340  0.2725  1142.7593  0.186942 -366.298534 -366.288456 -366.287512 -366.333864  35.387 -1923.888001 -1936.227338 -1948.082865 -1785.565564
8938      gdb_8939                  CCC(O)C(C)C=O       3.48056    1.196580    0.956420   3.0391   72.07 -0.2444 -0.0152  0.2292  1250.2458  0.173746 -386.155820 -386.145729 -386.144785 -386.191081  35.499 -1846.604620 -1858.047246 -1869.309778 -1714.976449
8939      gdb_8940                  CCC(O)C(O)C=O       3.93596    1.167450    0.974050   2.3147   65.26 -0.2617 -0.0365  0.2252  1202.7265  0.150709 -422.085581 -422.076166 -422.075221 -422.119817  33.543 -1666.195782 -1676.284872 -1686.360784 -1547.039353
8940      gdb_8941                  COC(C)C(C)C=O       3.46305    1.255280    0.986440   3.0266   72.64 -0.2486 -0.0221  0.2266  1211.9180  0.172990 -386.145238 -386.134975 -386.134030 -386.181148  35.225 -1839.964320 -1851.299015 -1862.560919 -1708.743403
8941      gdb_8942                  COC(C)C(O)C=O       2.92058    1.541710    1.169410   3.1890   65.38 -0.2595 -0.0294  0.2302  1067.6220  0.150090 -422.074045 -422.064487 -422.063543 -422.108573  33.239 -1658.956838 -1668.956194 -1679.032734 -1539.983642
8942      gdb_8943                  OCC(O)C(O)C=O       4.25461    1.167510    0.973390   1.7998   58.05 -0.2662 -0.0371  0.2291  1142.3735  0.127994 -458.009271 -458.000395 -457.999451 -458.043037  31.594 -1481.977338 -1490.626922 -1499.517469 -1375.640918
8943      gdb_8944                   CC(CO)C(C)CO       3.04633    1.152540    0.890770   1.6560   74.68 -0.2577  0.0770  0.3347  1328.4935  0.198006 -387.332730 -387.322235 -387.321290 -387.368075  37.807 -1957.274617 -1970.240836 -1982.688732 -1812.328196
8944      gdb_8945                   CC(CO)C(O)CO       4.10332    0.992100    0.951400   2.2771   67.16 -0.2551  0.0605  0.3156  1284.4674  0.175025 -423.264267 -423.254241 -423.253296 -423.299134  36.012 -1777.980236 -1789.463023 -1800.724927 -1645.848803
8945      gdb_8946                   CCC(C)C(C)CC       3.53569    1.039220    0.864780   0.0249   88.94 -0.2931  0.0849  0.3780  1473.9410  0.244833 -315.487648 -315.476680 -315.475736 -315.523570  40.332 -2327.153522 -2343.378395 -2358.198902 -2156.339297
8946      gdb_8947                   CCC(C)C(C)CO       3.65085    1.045910    0.866640   1.3036   81.80 -0.2617  0.0793  0.3410  1410.9719  0.221258 -351.410262 -351.399350 -351.398406 -351.446793  39.176 -2142.259878 -2156.742158 -2170.376673 -1984.942744
8947      gdb_8948                   CCC(C)C(C)OC       3.58358    1.123170    0.913140   1.0264   82.38 -0.2473  0.0850  0.3323  1374.4738  0.220716 -351.408443 -351.397626 -351.396682 -351.444224  38.807 -2141.118439 -2155.660332 -2169.294848 -1983.330673
8948      gdb_8949                   CCC(C)C(O)CC       3.68315    1.059670    0.879250   1.3573   81.97 -0.2603  0.0736  0.3339  1420.1394  0.221044 -351.419173 -351.408367 -351.407423 -351.454850  39.250 -2147.851610 -2162.400407 -2176.034922 -1989.998584
8949      gdb_8950                   CCC(C)C(O)CO       3.77989    1.067440    0.884010   2.4049   74.44 -0.2550  0.0634  0.3184  1354.5622  0.198409 -387.343033 -387.332847 -387.331903 -387.378008  37.227 -1963.739842 -1976.899961 -1989.348485 -1818.561243
8950      gdb_8951                   CCC(O)C(C)CO       3.83256    1.061660    0.882440   0.2161   74.73 -0.2571  0.0730  0.3301  1357.6007  0.197659 -387.341586 -387.331016 -387.330072 -387.376954  37.990 -1962.831837 -1975.750992 -1988.199516 -1817.899848
8951      gdb_8952                   CCC(O)C(C)OC       3.15470    1.215910    1.055440   2.2908   75.12 -0.2519  0.0770  0.3289  1258.5222  0.197580 -387.340032 -387.329586 -387.328642 -387.375388  37.262 -1961.856688 -1974.853654 -1987.302178 -1816.917169
8952      gdb_8953                   CCC(O)C(O)CC       3.88950    1.065350    0.891060   0.0014   74.83 -0.2491  0.0680  0.3171  1372.4974  0.197476 -387.347683 -387.337137 -387.336193 -387.382970  38.059 -1966.657759 -1979.591975 -1992.040498 -1821.674942
8953      gdb_8954                   CCC(O)C(O)CO       4.10336    1.074410    0.899410   1.5239   67.73 -0.2599  0.0608  0.3207  1304.4792  0.174505 -423.271207 -423.261080 -423.260135 -423.306096  36.349 -1782.335148 -1793.754557 -1805.016461 -1650.217521
8954      gdb_8955                   COC(C)C(C)CO       3.66072    1.132510    0.919830   2.2885   75.28 -0.2491  0.0769  0.3260  1310.7419  0.197195 -387.329787 -387.319149 -387.318205 -387.365425  37.591 -1955.427858 -1968.304343 -1980.752866 -1810.665297
8955      gdb_8956                   COC(C)C(C)OC       3.64006    1.204990    0.966680   0.0000   75.76 -0.2484  0.0901  0.3385  1282.2059  0.196408 -387.327093 -387.316280 -387.315336 -387.363510  37.373 -1953.737349 -1966.504019 -1978.952543 -1809.463617
8956      gdb_8957                   COC(C)C(O)CO       3.24378    1.222520    1.070300   3.4186   67.67 -0.2457  0.0703  0.3160  1193.2673  0.174845 -423.263444 -423.253536 -423.252592 -423.298306  35.319 -1777.463796 -1789.020629 -1800.283160 -1645.329226
8957      gdb_8958                   OCC(O)C(O)CO       4.36316    1.065060    0.897740   0.0012   60.47 -0.2583  0.0546  0.3129  1246.9468  0.152196 -459.195407 -459.186015 -459.185070 -459.229536  34.069 -1598.436733 -1608.539628 -1618.615540 -1478.957137
8958      gdb_8959                 C#CC#CC(=O)C#C       5.37693    0.938530    0.799060   3.4399   81.85 -0.2684 -0.1011  0.1673  1290.7685  0.057083 -342.916273 -342.908369 -342.907425 -342.949080  27.430 -1207.166674 -1211.096763 -1216.429334 -1141.109429
8959      gdb_8960                 C#CC(=O)C#CC#N       5.37678    0.935410    0.796790   3.8153   72.77 -0.3019 -0.1262  0.1756  1264.7963  0.046737 -359.010919 -359.003363 -359.002419 -359.043608  25.301 -1117.953719 -1121.213001 -1125.952576 -1058.199802
8960      gdb_8961                 C#CC#CC(=O)C#N       5.48356    0.936760    0.800080   4.8590   76.32 -0.2929 -0.1281  0.1648  1266.5950  0.046530 -359.013946 -359.006366 -359.005422 -359.046608  25.527 -1119.853189 -1123.097410 -1127.836986 -1060.082329
8961      gdb_8962               C(#CC(=O)C#N)C#N       5.51494    0.930670    0.796290   0.6333   67.05 -0.3340 -0.1551  0.1789  1243.3275  0.036026 -375.105034 -375.097763 -375.096818 -375.137580  23.569 -1028.407557 -1030.956499 -1035.102451  -974.941281
8962      gdb_8963                  C#CCNC(=N)C#N       5.33332    1.000920    0.847270   2.7685   68.15 -0.2585 -0.0455  0.2130  1244.3455  0.093962 -357.616445 -357.607706 -357.606762 -357.650865  29.542 -1336.366384 -1342.436906 -1349.548466 -1250.596572
8963      gdb_8964                C(C#N)NC(=N)C#N       5.49301    0.993790    0.848950   1.9688   63.08 -0.2801 -0.0620  0.2181  1216.4427  0.083818 -373.719960 -373.711759 -373.710815 -373.753952  27.332 -1252.718807 -1258.237749 -1264.756312 -1173.057794
8964      gdb_8965                  C#CCCC(=O)C#C       5.77026    0.917210    0.799080   2.5886   71.00 -0.2620 -0.0629  0.1991  1330.3629  0.103155 -345.349817 -345.340997 -345.340052 -345.383982  30.737 -1478.534196 -1485.443697 -1493.147625 -1386.587185
8965      gdb_8966                  C#CCCC(=O)C#N       5.79183    0.915150    0.797940   2.9117   65.56 -0.2789 -0.0926  0.1862  1307.2666  0.092567 -361.449128 -361.440623 -361.439679 -361.483089  28.894 -1392.248571 -1398.466557 -1405.578117 -1306.550922
8966      gdb_8967                  C#CC(=O)CCC#N       5.89626    0.915230    0.799970   3.8667   66.02 -0.2861 -0.0761  0.2100  1299.8074  0.092950 -361.457648 -361.449215 -361.448271 -361.491615  28.594 -1397.594947 -1403.858115 -1410.969674 -1311.901063
8967      gdb_8968                C(CC(=O)C#N)C#N       5.93583    0.911890    0.798150   1.0726   60.57 -0.3186 -0.1068  0.2117  1277.8943  0.082309 -377.555034 -377.546907 -377.545963 -377.588779  26.813 -1310.101368 -1315.667372 -1322.185936 -1230.645550
8968      gdb_8969                  C#CCNC(=O)C#C       4.98509    1.028080    0.898630   3.4311   68.81 -0.2616 -0.0314  0.2302  1216.2518  0.092695 -361.413955 -361.405329 -361.404385 -361.448197  30.004 -1370.177197 -1376.319255 -1383.430814 -1284.655878
8969      gdb_8970                  C#CCOC(=O)C#C       5.55919    1.038820    0.880030   1.6396   64.91 -0.2800 -0.0478  0.2323  1204.5497  0.080144 -381.286965 -381.278650 -381.277706 -381.320713  28.557 -1302.760767 -1308.209428 -1314.727991 -1223.667023
8970      gdb_8971                  C#CCOC(=O)C#N       5.55922    1.039260    0.880370   4.0119   59.66 -0.2955 -0.0760  0.2195  1181.0194  0.069605 -397.385085 -397.377086 -397.376141 -397.418678  26.702 -1215.727779 -1220.485552 -1226.410492 -1142.914145
8971      gdb_8972                  C#CC(=O)OCC#N       5.61734    1.040960    0.883040   2.7855   59.93 -0.3027 -0.0645  0.2382  1174.1227  0.069738 -397.390335 -397.382375 -397.381431 -397.424012  26.517 -1219.022201 -1223.804447 -1229.730015 -1146.261278
8972      gdb_8973                C(C#N)OC(=O)C#N       5.63518    1.039900    0.882740   2.5353   54.67 -0.3420 -0.0941  0.2479  1151.7647  0.059158 -413.485887 -413.478233 -413.477289 -413.519385  24.726 -1130.377770 -1134.462853 -1139.795425 -1063.881896
8973      gdb_8974                 C#CC(=O)C#CC=O       4.85409    0.915150    0.792520   3.2590   68.84 -0.2888 -0.1036  0.1852  1304.6084  0.056781 -380.079348 -380.071185 -380.070240 -380.113353  26.423 -1172.821851 -1176.588788 -1181.920732 -1107.260338
8974      gdb_8975               C(=O)C#CC(=O)C#N       4.96467    0.910970    0.793050   2.5642   62.78 -0.3074 -0.1328  0.1746  1281.9697  0.046077 -396.174984 -396.167097 -396.166153 -396.208902  24.693 -1084.230130 -1087.281079 -1092.020655 -1024.991398
8975      gdb_8976               C(=O)C#CC(=O)C=O       4.30166    0.980160    0.823130   1.8849   61.08 -0.2807 -0.1277  0.1530  1254.6998  0.056571 -417.254316 -417.246118 -417.245174 -417.288663  25.604 -1145.939993 -1149.684339 -1155.016911 -1080.337065
8976      gdb_8977                 C#CC#CC(=O)C=O       4.66164    1.008560    0.829170   2.1258   74.01 -0.2686 -0.1206  0.1480  1241.1403  0.056957 -380.091854 -380.083936 -380.082991 -380.125051  26.496 -1180.669479 -1184.590155 -1189.922099 -1114.600939
8977      gdb_8978               C(=O)C(=O)C#CC#N       7.71298    0.818860    0.740270   1.4423   65.82 -0.2888 -0.1493  0.1394  1339.2870  0.046213 -396.180018 -396.172333 -396.171388 -396.213322  24.614 -1087.389011 -1090.566716 -1095.305664 -1027.764988
8978      gdb_8979                  C#CCNC(=N)C=O       7.07831    0.897160    0.800450   3.3258   67.59 -0.2460 -0.0728  0.1732  1319.0336  0.104746 -378.690857 -378.682070 -378.681126 -378.725088  30.090 -1394.988903 -1401.917857 -1409.622412 -1302.467093
8979      gdb_8980                C(C#N)NC(=N)C=O       7.26914    0.892880    0.801850   1.6284   62.39 -0.2667 -0.0867  0.1800  1289.5449  0.094469 -394.795658 -394.787300 -394.786355 -394.829764  27.954 -1312.148302 -1318.457277 -1325.568209 -1225.925428
8980      gdb_8981                  C#CCCC(=O)C=O       4.56601    0.982740    0.816650   0.3190   64.62 -0.2553 -0.1011  0.1542  1295.8621  0.103122 -382.525251 -382.516476 -382.515532 -382.559815  29.708 -1451.944757 -1458.881869 -1466.586424 -1359.992098
8981      gdb_8982                C(CC(=O)C=O)C#N       4.64169    0.980780    0.817710   3.1455   59.69 -0.2721 -0.1140  0.1580  1265.6293  0.092883 -398.632483 -398.624086 -398.623142 -398.666843  27.620 -1370.629631 -1376.914761 -1384.026320 -1284.926334
8982      gdb_8983                  C#CCNC(=O)C=O       4.00677    1.130950    0.935100   1.8532   62.42 -0.2570 -0.0817  0.1753  1167.8820  0.093155 -398.594697 -398.586304 -398.585360 -398.628862  28.595 -1346.918576 -1353.206216 -1360.317775 -1261.092915
8983      gdb_8984                  C#CCOC(=O)C=O       4.42412    1.170270    1.090210   1.5944   57.58 -0.2696 -0.0895  0.1801  1063.6184  0.080316 -418.460937 -418.452697 -418.451753 -418.494939  27.471 -1275.253910 -1280.749007 -1287.267570 -1196.063529
8984      gdb_8985                C(C#N)OC(=O)C=O       7.26281    0.936300    0.833680   0.2528   54.10 -0.2883 -0.1061  0.1822  1222.7224  0.069586 -434.562648 -434.554664 -434.553720 -434.596708  25.642 -1190.474307 -1195.240865 -1201.166433 -1117.697695
8985      gdb_8986                C(C=O)NC(=N)C#N       6.59690    0.992440    0.915940   2.4288   62.49 -0.2551 -0.0561  0.1990  1172.3447  0.094074 -394.794891 -394.786394 -394.785450 -394.829016  28.361 -1311.667002 -1317.888754 -1325.000314 -1225.456051
8986      gdb_8987                  N=COCC(=O)C#C       7.17977    1.010060    0.921910   5.0284   64.63 -0.2627 -0.0755  0.1873  1179.5668  0.092475 -398.561782 -398.553387 -398.552443 -398.595570  28.449 -1326.264117 -1332.550502 -1339.662062 -1240.201885
8987      gdb_8988                  N=COCC(=O)C#N       7.10706    1.002770    0.918430   2.6576   59.17 -0.2840 -0.1052  0.1788  1160.6556  0.081639 -414.659136 -414.650986 -414.650042 -414.692881  26.760 -1238.750457 -1244.301401 -1250.819965 -1159.038616
8988      gdb_8989                  C#CC(=O)CCC=O       6.05064    0.849370    0.763550   3.5531   66.84 -0.2571 -0.0688  0.1882  1376.7242  0.102946 -382.526813 -382.517962 -382.517017 -382.561906  29.527 -1452.924926 -1459.814347 -1467.518275 -1361.304219
8989      gdb_8990                C(CC(=O)C#N)C=O       6.09214    0.845500    0.760850   1.5328   61.27 -0.2711 -0.0985  0.1725  1355.1387  0.092340 -398.625413 -398.616877 -398.615932 -398.660159  27.752 -1366.193142 -1372.391048 -1379.501980 -1280.732064
8990      gdb_8991                  C#CC(=O)NCC=O       6.03064    0.919980    0.842700   3.6106   64.27 -0.2585 -0.0439  0.2146  1270.6786  0.092522 -398.593704 -398.585123 -398.584179 -398.628149  28.895 -1346.295459 -1352.465128 -1359.576687 -1260.645501
8991      gdb_8992                  C#CC(=O)OCC=O       6.77580    1.036200    0.970920   3.5961   59.34 -0.2662 -0.0579  0.2083  1126.2412  0.080109 -418.466455 -418.458264 -418.457320 -418.500238  27.415 -1278.716505 -1284.242349 -1290.760913 -1199.388700
8992      gdb_8993                C(C=O)OC(=O)C#N       6.41064    0.933750    0.819210   1.4829   54.07 -0.2888 -0.0848  0.2039  1241.8193  0.069030 -434.563531 -434.555329 -434.554384 -434.598933  25.836 -1191.028397 -1195.658159 -1201.583099 -1119.093903
8993      gdb_8994                  C#CC(=O)CNC=O       5.39926    1.005130    0.851780   2.7609   63.77 -0.2559 -0.0776  0.1783  1233.1800  0.092929 -398.600249 -398.591789 -398.590845 -398.635074  28.449 -1350.402506 -1356.648103 -1363.759662 -1264.991001
8994      gdb_8995                C(C(=O)C#N)NC=O       5.39899    1.005490    0.852060   2.2631   58.52 -0.2723 -0.1074  0.1649  1208.7124  0.082054 -414.697124 -414.688873 -414.687928 -414.734645  26.816 -1262.588269 -1268.075835 -1274.593771 -1185.245902
8995      gdb_8996                  C#CC(=O)COC=O       7.35840    1.012220    0.921990   6.0333   59.80 -0.2812 -0.0824  0.1989  1152.8232  0.080299 -418.464859 -418.456674 -418.455729 -418.498405  27.406 -1277.715001 -1283.244610 -1289.762546 -1198.238476
8996      gdb_8997                C(C(=O)C#N)OC=O       7.30964    1.000910    0.915300   2.7614   54.42 -0.3010 -0.1128  0.1882  1137.2067  0.069429 -434.561192 -434.553231 -434.552287 -434.594750  25.746 -1189.560654 -1194.341645 -1200.267212 -1116.469033
8997      gdb_8998                C(C=O)NC(=N)C=O       6.35056    0.972430    0.886470   4.6380   61.66 -0.2455 -0.0818  0.1637  1214.2123  0.104689 -415.869328 -415.860662 -415.859718 -415.903652  29.002 -1370.305208 -1377.309464 -1385.014019 -1277.585734
8998      gdb_8999                  N=COCC(=O)C=O       6.91107    0.973830    0.883800   4.1255   58.23 -0.2589 -0.1123  0.1466  1210.0393  0.091969 -435.727751 -435.719286 -435.718342 -435.762112  27.649 -1293.735305 -1299.977137 -1307.088697 -1207.776612
8999      gdb_9000                C(CC(=O)C=O)C=O       4.73977    0.903560    0.778510   1.9732   60.45 -0.2584 -0.1070  0.1514  1343.9420  0.102889 -419.702211 -419.693394 -419.692449 -419.737736  28.542 -1426.312897 -1433.223026 -1440.926954 -1334.707250
9000      gdb_9001                C(C=O)NC(=O)C=O       4.63511    0.999860    0.868600   1.4014   57.91 -0.2635 -0.0906  0.1729  1226.8773  0.092949 -435.774192 -435.765827 -435.764882 -435.808644  27.525 -1322.877451 -1329.182034 -1336.292966 -1236.975861
9001      gdb_9002                C(C=O)OC(=O)C=O       5.60771    1.068530    0.971690   1.1344   52.96 -0.2740 -0.1001  0.1739  1115.7375  0.080014 -455.640355 -455.632116 -455.631172 -455.674752  26.506 -1251.164467 -1256.659564 -1263.178127 -1171.965929
9002      gdb_9003                C(C(=O)C=O)NC=O       6.94702    0.900590    0.801120   0.1080   58.19 -0.2658 -0.1128  0.1530  1290.1271  0.092566 -435.767876 -435.759412 -435.758468 -435.802749  27.578 -1318.914104 -1325.156563 -1332.268123 -1233.276696
9003      gdb_9004                C(C(=O)C=O)OC=O       7.01391    0.975650    0.883800   4.9798   53.53 -0.2723 -0.1190  0.1533  1183.5760  0.079754 -455.630383 -455.622102 -455.621158 -455.664570  26.643 -1244.906947 -1250.375688 -1256.894252 -1165.576632
9004      gdb_9005                  CC#CCC(=O)C#C       8.31589    0.833300    0.764520   2.4428   74.68 -0.2508 -0.0588  0.1920  1428.6940  0.102868 -345.357195 -345.347825 -345.346881 -345.393309  30.971 -1483.163957 -1489.728329 -1497.432884 -1392.439961
9005      gdb_9006                  CC#CCC(=O)C#N       8.32573    0.830920    0.762600   3.8399   69.23 -0.2685 -0.0882  0.1803  1404.8868  0.092207 -361.456944 -361.447877 -361.446933 -361.492872  29.192 -1397.153181 -1403.018508 -1410.130067 -1312.689842
9006      gdb_9007                  CC#CCC(=O)C=O       6.47079    0.863150    0.768720   1.1433   68.15 -0.2466 -0.0985  0.1481  1411.1335  0.102862 -382.533419 -382.524119 -382.523175 -382.569799  29.951 -1457.070250 -1463.677920 -1471.382476 -1366.257148
9007      gdb_9008                   CC#CCC(C)C#C       6.23853    0.821480    0.753740   0.8882   83.44 -0.2454  0.0456  0.2910  1510.3962  0.150376 -310.619753 -310.609724 -310.608780 -310.655643  34.743 -1783.912078 -1793.617760 -1803.694299 -1666.561620
9008      gdb_9009                   CC#CCC(C)C#N       6.24266    0.823450    0.755780   4.4378   77.90 -0.2603  0.0284  0.2887  1479.2196  0.140144 -326.728182 -326.718508 -326.717564 -326.763910  32.662 -1703.348080 -1712.387347 -1721.870891 -1592.273340
9009      gdb_9010                   CC#CCC(N)C#N       6.45184    0.818460    0.755200   3.1758   74.65 -0.2526  0.0228  0.2754  1467.9508  0.129169 -342.768518 -342.758899 -342.757955 -342.804392  32.271 -1580.055112 -1588.239712 -1597.130259 -1475.449362
9010      gdb_9011                   CC#CCC(O)C#C       6.80992    0.824000    0.759890   1.1489   76.37 -0.2444  0.0287  0.2731  1469.6658  0.126636 -346.539988 -346.530136 -346.529192 -346.576199  33.519 -1597.525590 -1605.564608 -1614.455155 -1493.491500
9011      gdb_9012                   CC#CCC(O)C#N       6.82243    0.825060    0.760970   3.7634   71.00 -0.2608  0.0081  0.2689  1440.2934  0.116245 -362.645991 -362.636493 -362.635549 -362.682012  31.515 -1515.439255 -1522.811231 -1531.108782 -1417.663313
9012      gdb_9013                   CC#CCC(C)C=O       5.58856    0.796820    0.744280   2.9255   78.11 -0.2441 -0.0233  0.2208  1530.0110  0.150130 -347.797049 -347.786925 -347.785980 -347.834110  33.642 -1758.491061 -1768.136502 -1778.212414 -1641.619392
9013      gdb_9014                   CC#CCC(O)C=O       4.34135    0.934220    0.804150   2.7190   70.05 -0.2526 -0.0382  0.2144  1391.5795  0.127260 -383.726395 -383.716989 -383.716045 -383.762665  31.648 -1577.821807 -1586.140067 -1595.030614 -1473.568717
9014      gdb_9015                   CC#CCN(C)C=O       4.66783    0.865810    0.853880   4.0444   75.04 -0.2454  0.0258  0.2712  1409.0387  0.140057 -363.861817 -363.852087 -363.851143 -363.898325  32.133 -1650.529393 -1659.532892 -1669.016435 -1539.688085
9015      gdb_9016                  C#CCN=C(C#N)N       5.27281    1.163450    1.051410   4.7963   67.76 -0.2685 -0.0455  0.2230  1071.8715  0.094149 -357.613894 -357.605583 -357.604639 -357.646757  29.565 -1334.765609 -1341.104705 -1348.216264 -1248.018765
9016      gdb_9017                  C#CC(=NCC#N)N       5.39825    1.163380    1.053200   3.0173   68.79 -0.2588 -0.0366  0.2223  1070.9708  0.094165 -357.618596 -357.610262 -357.609318 -357.651575  29.550 -1337.716156 -1344.040819 -1351.152379 -1251.042103
9017      gdb_9018                C(C#N)N=C(C#N)N       5.43547    1.182920    1.048810   2.8987   62.89 -0.2843 -0.0602  0.2242  1042.6758  0.083636 -373.719650 -373.711612 -373.710668 -373.752555  27.678 -1252.524279 -1258.145505 -1264.664068 -1172.181164
9018      gdb_9019                C(C=O)N=C(C#N)N       6.25432    0.890550    0.783730   4.3082   64.09 -0.2609 -0.0543  0.2065  1318.0889  0.092923 -394.793521 -394.784758 -394.783813 -394.828434  29.258 -1310.807315 -1316.862149 -1323.973081 -1225.090841
9019      gdb_9020                  CC(C#C)C#CC#C       4.58650    0.928640    0.798390   0.8504   85.21 -0.2465 -0.0175  0.2290  1371.5490  0.103661 -308.178333 -308.169484 -308.168540 -308.211801  31.861 -1507.602295 -1514.494227 -1522.198782 -1415.473934
9020      gdb_9021                  CC(C#C)C#CC#N       4.56760    0.930150    0.798960   4.9254   77.78 -0.2834 -0.0447  0.2387  1340.6409  0.093524 -324.278258 -324.269800 -324.268856 -324.311601  29.535 -1421.701961 -1427.950068 -1435.061627 -1335.872535
9021      gdb_9022                  CC(C#N)C#CC#C       4.70908    0.925190    0.798930   3.7170   79.80 -0.2622 -0.0342  0.2280  1347.0385  0.093399 -324.284295 -324.275818 -324.274874 -324.317583  29.744 -1425.490232 -1431.726417 -1438.837976 -1339.626293
9022      gdb_9023                  CC(C#N)C#CC#N       4.71230    0.924040    0.798080   4.6590   72.39 -0.3067 -0.0624  0.2443  1318.3716  0.083137 -340.381936 -340.373819 -340.372875 -340.415100  27.554 -1338.156667 -1343.729575 -1350.248138 -1258.592291
9023      gdb_9024                  NC(C#C)C#CC#N       4.61834    0.935410    0.802270   5.3708   74.16 -0.2731 -0.0507  0.2225  1315.0369  0.082709 -340.317230 -340.308903 -340.307959 -340.350451  28.999 -1297.553070 -1302.994201 -1309.512764 -1218.024462
9024      gdb_9025                  NC(C#N)C#CC#C       4.79688    0.926770    0.801130   4.3702   76.69 -0.2621 -0.0425  0.2196  1321.5223  0.082526 -340.323028 -340.314673 -340.313729 -340.356209  29.245 -1301.191367 -1306.614928 -1313.133491 -1221.637659
9025      gdb_9026                  NC(C#N)C#CC#N       4.80578    0.924980    0.800030   3.9041   69.42 -0.2948 -0.0700  0.2248  1293.4249  0.072245 -356.420061 -356.412079 -356.411134 -356.453094  27.063 -1213.476277 -1218.244718 -1224.169658 -1140.207071
9026      gdb_9027                  OC(C#C)C#CC#C       4.71566    0.933690    0.803820   1.3114   77.94 -0.2540 -0.0342  0.2199  1324.0996  0.080130 -344.096459 -344.087911 -344.086967 -344.129709  30.458 -1319.892390 -1325.195469 -1331.714033 -1240.742170
9027      gdb_9028                  OC(C#C)C#CC#N       4.71408    0.932950    0.803130   4.0817   70.50 -0.2914 -0.0605  0.2309  1295.2803  0.069973 -360.194959 -360.186812 -360.185868 -360.228062  28.136 -1233.097856 -1237.763385 -1243.688953 -1160.232766
9028      gdb_9029                  OC(C#N)C#CC#C       4.84136    0.930800    0.804540   3.3977   72.68 -0.2726 -0.0533  0.2193  1299.8375  0.069748 -360.200200 -360.192018 -360.191074 -360.233267  28.405 -1236.386630 -1241.030197 -1246.955764 -1163.498950
9029      gdb_9030                  OC(C#N)C#CC#N       4.85788    0.927580    0.802370   2.6824   65.23 -0.3179 -0.0806  0.2372  1273.4206  0.059463 -376.296053 -376.288243 -376.287299 -376.328967  26.221 -1147.931079 -1151.918899 -1157.251470 -1081.324764
9030      gdb_9031                  CC(C#C)C#CC=O       4.68851    0.884490    0.766870   3.3005   75.02 -0.2683 -0.0639  0.2044  1403.8787  0.103518 -345.344286 -345.335168 -345.334224 -345.379613  30.621 -1475.063443 -1481.785947 -1489.490503 -1383.845598
9031      gdb_9032                  CC(C#N)C#CC=O       4.77627    0.883770    0.768140   2.1718   69.59 -0.2812 -0.0781  0.2031  1377.0642  0.093182 -361.449479 -361.440719 -361.439775 -361.484438  28.618 -1392.468826 -1398.526798 -1405.638358 -1307.397431
9032      gdb_9033                  OC(C#C)C#CC=O       4.27436    0.921560    0.785990   2.8538   67.69 -0.2746 -0.0712  0.2034  1340.7042  0.079997 -381.261616 -381.252829 -381.251885 -381.296338  29.235 -1286.854042 -1292.006518 -1298.525081 -1208.371491
9033      gdb_9034                  OC(C#N)C#CC=O       4.36595    0.920070    0.786270   3.3631   62.29 -0.2894 -0.0878  0.2016  1316.7787  0.069522 -397.363949 -397.355504 -397.354560 -397.398566  27.296 -1202.464749 -1206.942653 -1212.868220 -1130.293684
9034      gdb_9035                  C#CCN=C(C=O)N       4.96987    1.170100    1.030260   2.3390   67.37 -0.2539 -0.0655  0.1884  1095.3773  0.105251 -378.697313 -378.688931 -378.687987 -378.730343  29.982 -1399.040101 -1406.223196 -1413.927752 -1305.764653
9035      gdb_9036                C(C#N)N=C(C=O)N       5.09196    1.188240    1.030690   2.0321   62.40 -0.2697 -0.0784  0.1913  1065.5828  0.094768 -394.804191 -394.796091 -394.795147 -394.837277  28.057 -1317.502836 -1323.973709 -1331.085268 -1230.639903
9036      gdb_9037                C(C=O)N=C(C=O)N       7.93192    0.825060    0.751010   2.4011   63.91 -0.2546 -0.0732  0.1813  1380.1263  0.103880 -415.877723 -415.868792 -415.867848 -415.913429  29.718 -1375.573147 -1382.411112 -1390.115668 -1283.720889
9037      gdb_9038                  CC(C=O)C#CC#C       4.95793    0.867880    0.763060   2.1667   81.45 -0.2470 -0.0442  0.2028  1410.4076  0.103510 -345.360142 -345.351222 -345.350278 -345.394422  30.793 -1485.013226 -1491.859977 -1499.564532 -1393.138378
9038      gdb_9039                  CC(C=O)C#CC#N       5.05660    0.859990    0.759020   3.7719   73.97 -0.2751 -0.0653  0.2098  1385.2472  0.093319 -361.459160 -361.450614 -361.449670 -361.493336  28.529 -1398.543741 -1404.736000 -1411.847559 -1312.981006
9039      gdb_9040                  OC(C=O)C#CC#C       5.95245    0.865170    0.794430   2.1371   73.46 -0.2550 -0.0582  0.1968  1337.9550  0.080352 -381.282296 -381.274027 -381.273083 -381.315570  28.860 -1299.830928 -1305.308454 -1311.827017 -1220.439744
9040      gdb_9041                  OC(C=O)C#CC#N       6.02429    0.859320    0.790290   3.7296   65.98 -0.2918 -0.0790  0.2129  1312.9154  0.070124 -397.380117 -397.372240 -397.371296 -397.413216  26.610 -1212.610314 -1217.444644 -1223.370211 -1139.486691
9041      gdb_9042                  CC(C=O)C#CC=O       4.37892    0.860140    0.768860   2.9098   71.21 -0.2671 -0.0730  0.1941  1410.2613  0.103418 -382.525520 -382.516350 -382.515406 -382.561369  29.574 -1452.113557 -1458.802803 -1466.507358 -1360.967247
9042      gdb_9043                  OC(C=O)C#CC=O       5.38949    0.850690    0.769770   1.4509   63.38 -0.2786 -0.0799  0.1987  1360.2858  0.080229 -418.447888 -418.439427 -418.438483 -418.482299  27.653 -1267.065545 -1272.421962 -1278.940526 -1188.131816
9043      gdb_9044                   CC(CCC#C)C#C       4.59312    0.904590    0.788060   0.6427   80.28 -0.2566  0.0425  0.2992  1419.7457  0.150413 -310.606869 -310.597294 -310.596350 -310.641374  34.655 -1775.827252 -1785.817823 -1795.894362 -1657.607694
9044      gdb_9045                   CC(CCC#C)C#N       4.66020    0.903820    0.789530   3.7196   74.94 -0.2725  0.0259  0.2983  1392.1979  0.140176 -326.715217 -326.705980 -326.705036 -326.749643  32.549 -1695.212426 -1704.525915 -1714.009458 -1583.320669
9045      gdb_9046                   CC(CCC#N)C#C       4.64077    0.903650    0.788020   3.9163   75.11 -0.2735  0.0248  0.2983  1389.5167  0.140306 -326.715107 -326.705940 -326.704996 -326.749375  32.464 -1695.143400 -1704.500814 -1713.984358 -1583.152496
9046      gdb_9047                   CC(CCC#N)C#N       4.71757    0.901650    0.788750   4.3246   69.78 -0.3275  0.0086  0.3361  1363.2230  0.129999 -342.821972 -342.813125 -342.812181 -342.856172  30.431 -1613.597978 -1622.267015 -1631.157562 -1507.941778
9047      gdb_9048                   CC(NCC#C)C#N       5.18382    1.063200    0.920060   4.2585   70.98 -0.2515  0.0137  0.2652  1203.3896  0.128732 -342.747807 -342.738739 -342.737795 -342.782604  31.990 -1567.058773 -1575.589130 -1584.479678 -1461.777195
9048      gdb_9049                   CC(NCC#N)C#C       4.60394    0.956970    0.823980   4.2863   72.05 -0.2517  0.0109  0.2626  1328.2907  0.128574 -342.746262 -342.737177 -342.736233 -342.780527  31.927 -1566.089272 -1574.608961 -1583.499509 -1460.473859
9049      gdb_9050                   CC(NCC#N)C#N       4.64265    0.954290    0.825300   5.0082   66.78 -0.2726 -0.0066  0.2659  1304.0706  0.118197 -358.851993 -358.843210 -358.842266 -358.886238  29.953 -1483.832254 -1491.652271 -1499.949823 -1384.581666
9050      gdb_9051                   CC(OCC#C)C#C       4.47909    1.002430    0.859810   1.4959   74.05 -0.2576  0.0170  0.2746  1306.3828  0.125776 -346.515693 -346.506262 -346.505318 -346.550927  33.114 -1582.280259 -1590.583458 -1599.474005 -1477.633093
9051      gdb_9052                   CC(OCC#C)C#N       4.52212    1.001610    0.864390   4.4833   68.84 -0.2747 -0.0013  0.2735  1279.3377  0.115511 -362.621614 -362.612549 -362.611604 -362.656396  31.067 -1500.142468 -1507.786155 -1516.083079 -1401.589042
9052      gdb_9053                   CC(OCC#N)C#C       4.47479    1.008810    0.859590   4.6633   68.91 -0.2766 -0.0032  0.2734  1276.2434  0.115537 -362.621115 -362.612086 -362.611142 -362.655902  31.008 -1499.829341 -1507.495619 -1515.793170 -1401.279053
9053      gdb_9054                   CC(OCC#N)C#N       3.19291    1.331970    1.136230   2.6305   62.35 -0.3212 -0.0165  0.3046  1056.0810  0.105671 -378.732572 -378.724057 -378.723113 -378.766427  28.895 -1421.165440 -1428.265077 -1435.969633 -1328.407688
9054      gdb_9055                   NC(CCC#C)C#N       4.96922    0.899190    0.796170   2.5404   71.75 -0.2645  0.0227  0.2872  1365.7667  0.129481 -342.759447 -342.750409 -342.749465 -342.793526  32.006 -1574.362978 -1582.912160 -1591.802708 -1468.630849
9055      gdb_9056                   NC(CCC#N)C#N       4.83933    0.905010    0.793680   3.8691   66.45 -0.2810  0.0031  0.2841  1335.8266  0.119011 -358.861579 -358.852895 -358.851951 -358.895453  30.057 -1489.847556 -1497.729696 -1506.027248 -1390.364161
9056      gdb_9057                   OC(CCC#C)C#C       5.05243    0.902730    0.799190   1.2488   73.12 -0.2581  0.0268  0.2849  1369.4550  0.126788 -346.530817 -346.521513 -346.520569 -346.565041  33.382 -1591.770705 -1600.153598 -1609.044145 -1486.489755
9057      gdb_9058                   OC(CCC#C)C#N       5.09027    0.902550    0.799880   2.7374   67.91 -0.2723  0.0054  0.2777  1343.0857  0.116552 -362.636303 -362.627401 -362.626457 -362.670297  31.253 -1509.359948 -1517.105919 -1525.403470 -1410.312045
9058      gdb_9059                   OC(CCC#N)C#C       5.14605    0.901490    0.800570   3.8506   68.07 -0.2825  0.0150  0.2974  1337.9203  0.116676 -362.639315 -362.630431 -362.629487 -362.673288  31.173 -1511.250005 -1519.007271 -1527.304823 -1412.188924
9059      gdb_9060                   OC(CCC#N)C#N       5.19086    0.900160    0.800390   2.5292   62.89 -0.3203 -0.0074  0.3129  1312.9358  0.106337 -378.743142 -378.734626 -378.733682 -378.776918  29.143 -1427.798211 -1434.897220 -1442.601775 -1334.990885
9060      gdb_9061                   CC(CCC#C)C=O       4.44926    0.872330    0.768940   2.3849   75.27 -0.2493 -0.0243  0.2250  1442.6695  0.150147 -347.784625 -347.774918 -347.773974 -347.820268  33.566 -1750.694889 -1760.602001 -1770.678541 -1632.933413
9061      gdb_9062                   CC(CCC#N)C=O       4.54090    0.866750    0.767000   3.5094   70.04 -0.2615 -0.0358  0.2257  1414.8522  0.139958 -363.892314 -363.882985 -363.882041 -363.927824  31.444 -1669.666535 -1678.921665 -1688.405208 -1558.198973
9062      gdb_9063                   CC(NCC#N)C=O       5.65214    0.866790    0.786320   2.9593   66.59 -0.2584 -0.0403  0.2181  1370.0051  0.128441 -379.927626 -379.918501 -379.917556 -379.962540  30.786 -1543.220961 -1551.714923 -1560.604843 -1437.756778
9063      gdb_9064                   CC(OCC#C)C=O       5.65692    0.907590    0.811930   2.5510   68.22 -0.2583 -0.0321  0.2262  1348.6399  0.125712 -383.698069 -383.688689 -383.687745 -383.733088  31.985 -1560.046987 -1568.381562 -1577.272109 -1455.008883
9064      gdb_9065                   CC(OCC#N)C=O       5.68997    0.908610    0.811920   3.3728   63.13 -0.2713 -0.0447  0.2266  1318.6587  0.115432 -399.802860 -399.793854 -399.792910 -399.837684  29.935 -1477.200112 -1484.880194 -1493.177746 -1378.417017
9065      gdb_9066                   CN(CCC#C)C=O       5.95830    0.868320    0.802630   3.1661   72.91 -0.2459  0.0236  0.2695  1382.4308  0.140138 -363.853179 -363.843899 -363.842955 -363.887982  32.011 -1645.108970 -1654.394848 -1663.878392 -1533.197760
9066      gdb_9067                   CN(CCC#N)C=O       5.98381    0.867540    0.801970   1.6894   67.89 -0.2619  0.0091  0.2710  1352.5598  0.129810 -379.959890 -379.950967 -379.950022 -379.994513  29.978 -1563.466911 -1572.087630 -1580.977550 -1457.820124
9067      gdb_9068                   OC(CCC#C)C=O       6.22967    0.845620    0.787110   1.8650   68.50 -0.2633 -0.0434  0.2198  1384.0446  0.127178 -383.715241 -383.706285 -383.705341 -383.749382  31.596 -1570.822572 -1579.423210 -1588.313758 -1465.233515
9068      gdb_9069                   OC(CCC#N)C=O       6.33125    0.845130    0.788050   3.4051   63.19 -0.2909 -0.0553  0.2357  1351.7439  0.117005 -399.823287 -399.814727 -399.813783 -399.857201  29.447 -1490.018238 -1497.978190 -1506.275741 -1390.664110
9069      gdb_9070                   CC(CCC=O)C#C       4.80539    0.843200    0.754960   2.3246   75.51 -0.2519 -0.0249  0.2270  1461.8673  0.150318 -347.784626 -347.775065 -347.774120 -347.819775  33.402 -1750.695517 -1760.694245 -1770.770157 -1632.624051
9070      gdb_9071                   CC(CCC=O)C#N       4.88791    0.840770    0.753870   2.7893   70.12 -0.2641 -0.0363  0.2278  1436.0213  0.140095 -363.892449 -363.883228 -363.882284 -363.927496  31.327 -1669.751248 -1679.074149 -1688.557693 -1557.993150
9071      gdb_9072                   CC(CNC=O)C#C       3.78888    1.132120    1.003250   3.6250   71.55 -0.2530  0.0224  0.2754  1187.4236  0.140293 -363.858463 -363.849200 -363.848256 -363.893064  32.596 -1648.424727 -1657.721273 -1667.204817 -1536.386761
9072      gdb_9073                   CC(CNC=O)C#N       4.61004    1.061480    0.986330   4.8896   66.33 -0.2693  0.0111  0.2804  1170.8903  0.130041 -379.965648 -379.956752 -379.955807 -380.000072  30.479 -1567.080108 -1575.717770 -1584.607690 -1461.308446
9073      gdb_9074                   CC(COC=N)C#C       5.84337    0.895170    0.807570   2.8133   73.54 -0.2652  0.0183  0.2836  1377.6130  0.139494 -363.826649 -363.817200 -363.816256 -363.862276  32.457 -1628.461156 -1637.640985 -1647.124529 -1517.067013
9074      gdb_9075                   CC(COC=N)C#N       5.85601    0.896220    0.804690   2.1894   68.33 -0.2790  0.0058  0.2848  1352.8229  0.129224 -379.933672 -379.924576 -379.923632 -379.968863  30.420 -1547.014880 -1555.527040 -1564.417588 -1441.724518
9075      gdb_9076                   CC(COC=O)C#C       5.99391    0.916790    0.839760   3.4244   68.46 -0.2763  0.0029  0.2792  1308.9507  0.127518 -383.729828 -383.720753 -383.719808 -383.764412  31.321 -1579.976046 -1588.502010 -1597.391930 -1474.664975
9076      gdb_9077                   CC(COC=O)C#N       6.04865    0.914940    0.837830   0.7869   63.35 -0.2967 -0.0103  0.2863  1284.2312  0.117170 -399.836072 -399.827326 -399.826382 -399.870522  29.317 -1498.040941 -1505.884176 -1514.181727 -1399.023158
9077      gdb_9078                   CC(NCC=O)C#N       4.96611    0.873460    0.768460   2.9258   66.88 -0.2589 -0.0399  0.2190  1394.8284  0.128390 -379.926544 -379.917420 -379.916476 -379.961405  30.901 -1542.541996 -1551.036586 -1559.927133 -1437.044556
9078      gdb_9079                   CC(OCC=O)C#C       4.91706    0.914840    0.797120   2.7718   68.34 -0.2588 -0.0307  0.2281  1367.4051  0.125562 -383.696987 -383.687548 -383.686603 -383.732371  32.045 -1559.368023 -1567.665574 -1576.555494 -1454.558959
9079      gdb_9080                   CC(OCC=O)C#N       4.94527    0.915170    0.798900   3.3139   63.21 -0.2713 -0.0426  0.2288  1340.7912  0.115189 -399.802312 -399.793181 -399.792237 -399.837652  30.078 -1476.856237 -1484.457881 -1492.755432 -1378.396937
9080      gdb_9081                   NC(CNC=O)C#N       4.30075    1.038080    0.874120   4.8551   64.04 -0.2613  0.0093  0.2707  1237.5776  0.119516 -396.010359 -396.001734 -396.000790 -396.044582  29.672 -1446.532492 -1454.451028 -1462.748579 -1347.012074
9081      gdb_9082                   NC(COC=N)C#N       6.12898    0.901820    0.810930   3.3987   64.79 -0.2717  0.0018  0.2734  1323.7613  0.118334 -395.973981 -395.965061 -395.964117 -396.008866  29.918 -1423.704969 -1431.438390 -1439.735942 -1324.599963
9082      gdb_9083                   NC(COC=O)C#N       6.33168    0.972700    0.882100   1.6882   60.15 -0.2843  0.0006  0.2849  1207.3572  0.106553 -415.878646 -415.870201 -415.869257 -415.912263  28.785 -1376.152337 -1383.295272 -1390.999828 -1282.989214
9083      gdb_9084                   OC(CCC=O)C#C       5.28222    0.839880    0.757780   3.0942   68.60 -0.2511 -0.0221  0.2291  1418.5151  0.126746 -383.708340 -383.699071 -383.698126 -383.743156  32.099 -1566.492132 -1574.896360 -1583.786280 -1461.326644
9084      gdb_9085                   OC(CCC=O)C#N       5.32790    0.837520    0.756380   1.9022   63.39 -0.2641 -0.0349  0.2292  1394.1427  0.116408 -399.813227 -399.804319 -399.803375 -399.847891  30.065 -1483.705497 -1491.447076 -1499.744627 -1384.822002
9085      gdb_9086                   OC(CNC=O)C#C       4.49885    1.026460    0.870850   3.5684   65.50 -0.2530  0.0140  0.2670  1248.3606  0.116892 -399.782130 -399.773244 -399.772299 -399.816485  31.002 -1464.191850 -1471.947234 -1480.244158 -1365.114454
9086      gdb_9087                   OC(CNC=O)C#N       4.40318    1.042950    0.884250   4.1723   60.36 -0.2678 -0.0068  0.2610  1211.2849  0.106453 -415.885964 -415.877426 -415.876482 -415.920188  29.046 -1380.744448 -1387.829025 -1395.533580 -1287.962223
9087      gdb_9088                   OC(COC=N)C#C       6.37429    0.989770    0.898150   4.4598   66.40 -0.2565  0.0159  0.2724  1227.7595  0.116172 -399.747370 -399.738455 -399.737511 -399.781445  31.051 -1442.379637 -1450.116823 -1458.414375 -1343.126539
9088      gdb_9089                   OC(COC=N)C#N       3.47224    1.315510    1.004420   3.7807   60.00 -0.2755 -0.0073  0.2681  1097.9735  0.105636 -415.850388 -415.841728 -415.840784 -415.884640  29.162 -1358.420188 -1365.428209 -1373.132764 -1265.655533
9089      gdb_9090                   OC(COC=O)C#C       6.47330    0.986410    0.899060   5.1081   61.52 -0.2764  0.0079  0.2843  1202.6230  0.104064 -419.651054 -419.642388 -419.641444 -419.684779  29.968 -1394.211419 -1401.216302 -1408.920857 -1301.476256
9090      gdb_9091                   OC(COC=O)C#N       6.50143    0.981750    0.894230   1.8320   56.57 -0.2937 -0.0124  0.2813  1181.7705  0.093528 -435.754024 -435.745686 -435.744742 -435.787643  28.033 -1310.221849 -1316.543375 -1323.654934 -1223.797545
9091      gdb_9092                   CC(CCC=O)C=O       4.68038    0.814870    0.732230   1.1905   70.43 -0.2512 -0.0363  0.2150  1487.2598  0.150099 -384.962007 -384.952321 -384.951377 -384.998321  32.317 -1725.327838 -1735.247500 -1745.324040 -1607.731396
9092      gdb_9093                   CC(CNC=O)C=O       4.00660    1.116190    1.003010   3.9210   66.00 -0.2497 -0.0282  0.2215  1171.8840  0.140072 -401.036953 -401.027686 -401.026742 -401.072263  31.370 -1623.752956 -1633.046364 -1642.529908 -1511.903869
9093      gdb_9094                   CC(COC=N)C=O       4.65742    0.955000    0.824450   1.1200   67.93 -0.2630 -0.0325  0.2305  1344.3075  0.139434 -401.005747 -400.996353 -400.995408 -401.041345  31.250 -1604.170910 -1613.384625 -1622.867541 -1492.502546
9094      gdb_9095                   CC(COC=O)C=O       4.36714    0.979240    0.846020   2.8073   63.22 -0.2679 -0.0390  0.2289  1295.7672  0.127318 -420.908710 -420.899631 -420.898687 -420.943953  30.166 -1555.550258 -1564.073085 -1572.963633 -1450.396692
9095      gdb_9096                   CC(NCC=O)C=O       6.00975    0.799780    0.730340   0.9035   66.57 -0.2503 -0.0411  0.2092  1467.5956  0.138517 -401.000899 -400.991393 -400.990449 -401.036547  31.788 -1601.128747 -1610.272180 -1619.755724 -1489.491758
9096      gdb_9097                   CC(OCC=O)C=O       6.22831    0.829460    0.753940   0.9872   62.68 -0.2615 -0.0405  0.2209  1415.3502  0.125324 -420.878689 -420.869206 -420.868262 -420.914554  31.014 -1536.711810 -1544.981124 -1553.871671 -1431.948555
9097      gdb_9098                   CN(CCC=O)C=O       6.01877    0.823900    0.761430   1.1888   68.08 -0.2500 -0.0380  0.2120  1424.1267  0.139925 -401.028953 -401.019612 -401.018667 -401.064722  30.861 -1618.732884 -1627.979857 -1637.462773 -1507.171824
9098      gdb_9099                   OC(CCC=O)C=O       6.54135    0.789620    0.743300   1.7895   63.64 -0.2542 -0.0501  0.2040  1435.6314  0.127094 -420.892555 -420.883599 -420.882655 -420.927421  30.357 -1545.412850 -1554.012861 -1562.903408 -1440.022713
9099      gdb_9100                   OC(CNC=O)C=O       5.58881    0.955550    0.856230   1.4880   60.34 -0.2581 -0.0517  0.2065  1257.8360  0.117191 -436.965769 -436.957162 -436.956218 -437.000313  29.336 -1442.751123 -1450.680954 -1458.978505 -1343.536302
9100      gdb_9101                   OC(COC=N)C=O       4.17303    1.169300    1.045450   3.0670   59.39 -0.2672 -0.0395  0.2277  1107.4786  0.117209 -436.937107 -436.928728 -436.927784 -436.970857  29.033 -1424.765460 -1432.838363 -1441.135914 -1325.052397
9101      gdb_9102                   OC(COC=O)C=O       6.27766    0.976690    0.890230   4.1705   56.51 -0.2790 -0.0611  0.2179  1202.1428  0.104232 -456.833666 -456.825266 -456.824322 -456.867540  28.377 -1372.126240 -1379.297412 -1387.001968 -1279.228552
9102      gdb_9103                   CC(=NC)OCC#C       5.36066    0.982760    0.843480   1.1955   74.79 -0.2483  0.0291  0.2774  1343.9237  0.138331 -363.829897 -363.820116 -363.819172 -363.865546  33.188 -1630.499305 -1639.470801 -1648.954345 -1519.118968
9103      gdb_9104                   CC(=NC)OCC#N       5.32914    0.987850    0.846460   4.6654   69.56 -0.2663  0.0130  0.2793  1310.9354  0.128007 -379.935934 -379.926495 -379.925550 -379.971699  31.127 -1548.434306 -1556.731230 -1565.621150 -1443.504133
9104      gdb_9105                   CC(=NC)OCC=O       4.99569    0.933560    0.798210   3.5862   68.73 -0.2539 -0.0283  0.2255  1392.9207  0.137779 -401.009844 -400.999867 -400.998923 -401.047051  32.248 -1606.741815 -1615.589691 -1625.073235 -1496.083112
9105      gdb_9106                  CN=CNC(=N)C#N       6.73801    0.897660    0.796030   2.0718   74.11 -0.2538 -0.0660  0.1878  1357.9222  0.106944 -374.917870 -374.909415 -374.908470 -374.951321  28.957 -1376.566493 -1383.703153 -1391.407081 -1283.195037
9106      gdb_9107                  CN=CNC(=O)C#C       7.79501    0.962870    0.861570   4.6334   73.34 -0.2449 -0.0476  0.1974  1280.8170  0.104809 -378.704680 -378.695956 -378.695011 -378.738443  29.893 -1403.662959 -1410.631447 -1418.335375 -1310.847476
9107      gdb_9108                  CN=COC(=O)C#C       7.11869    0.938240    0.833250   0.3638   68.64 -0.2702 -0.0636  0.2065  1306.2511  0.092249 -398.583388 -398.574914 -398.573970 -398.616972  28.668 -1339.822076 -1346.058888 -1353.170448 -1253.631833
9108      gdb_9109                  CN=COC(=O)C#N       7.14202    0.935010    0.831010   4.0215   63.11 -0.2905 -0.0905  0.1999  1284.7330  0.081584 -414.680172 -414.671981 -414.671037 -414.713653  26.921 -1251.950736 -1257.475953 -1263.994516 -1172.073233
9109      gdb_9110                  CN=CNC(=N)C=O       3.60521    1.340230    1.013460   4.0287   70.89 -0.2460 -0.0657  0.1803  1124.5421  0.117960 -395.989785 -395.981278 -395.980334 -396.023561  29.284 -1433.622122 -1441.614704 -1449.912255 -1333.821208
9110      gdb_9111                  CN=CNC(=O)C=O       5.03576    0.983820    0.827230   0.8562   68.13 -0.2611 -0.0942  0.1668  1314.2675  0.105622 -415.896311 -415.887934 -415.886990 -415.929732  28.403 -1387.237284 -1394.422889 -1402.127445 -1293.951168
9111      gdb_9112                  CN=COC(=O)C=O       8.72377    0.863660    0.789690   2.7417   62.34 -0.2727 -0.1013  0.1714  1357.2316  0.092067 -435.756453 -435.747951 -435.747006 -435.790428  27.809 -1311.746069 -1317.964683 -1325.075615 -1225.545157
9112      gdb_9113                   CN=COC(C)C#C       3.70137    1.091430    0.880050   2.7240   75.23 -0.2514  0.0202  0.2716  1321.4953  0.138403 -363.821890 -363.812363 -363.811419 -363.856750  33.059 -1625.474841 -1634.605724 -1644.089268 -1513.599399
9113      gdb_9114                   CN=COC(C)C#N       3.81525    1.081110    0.879400   3.2555   70.38 -0.2664  0.0022  0.2686  1302.2144  0.127920 -379.926646 -379.917413 -379.916469 -379.961492  31.151 -1542.606002 -1551.032193 -1559.922741 -1437.099149
9114      gdb_9115                   CN=COC(C)C=O       6.37427    0.837720    0.773790   2.7991   70.54 -0.2576 -0.0390  0.2186  1455.9166  0.138007 -401.001969 -400.992378 -400.991434 -401.037474  32.074 -1601.800181 -1610.890277 -1620.373820 -1490.073459
9115      gdb_9116                  CCC#CC(=O)C#C       3.92281    0.963640    0.781070   4.0194   77.35 -0.2650 -0.0767  0.1882  1404.2014  0.104011 -345.355444 -345.346440 -345.345495 -345.391131  30.347 -1482.065189 -1488.859229 -1496.563157 -1391.073246
9116      gdb_9117                  CCC#CC(=O)C#N       3.96806    0.967450    0.785360   5.3862   72.13 -0.2964 -0.1050  0.1913  1375.3676  0.093335 -361.455461 -361.446725 -361.445781 -361.491985  28.549 -1396.222585 -1402.295617 -1409.407177 -1312.133242
9117      gdb_9118                  C#CC(=O)C#CCO       4.12691    0.940450    0.769590   3.6627   70.52 -0.2716 -0.0802  0.1914  1364.7699  0.080290 -381.268651 -381.259875 -381.258931 -381.303332  29.094 -1291.268567 -1296.427946 -1302.946510 -1212.760289
9118      gdb_9119                C(C#CC(=O)C#N)O       4.20527    0.939530    0.771650   6.0350   65.23 -0.2975 -0.1090  0.1885  1339.4654  0.069597 -397.367508 -397.359016 -397.358072 -397.402072  27.312 -1204.698053 -1209.146465 -1215.072032 -1132.493730
9119      gdb_9120                  CCC#CC(=O)C=O       3.68741    1.037450    0.817830   2.8140   70.46 -0.2573 -0.1020  0.1553  1341.7348  0.103840 -382.532021 -382.522977 -382.522033 -382.568512  29.425 -1456.192993 -1462.961305 -1470.665860 -1365.449544
9120      gdb_9121                C(C#CC(=O)C=O)O       5.28351    0.827370    0.718560   6.0155   64.19 -0.2581 -0.1076  0.1505  1439.9008  0.079841 -418.440448 -418.431566 -418.430622 -418.475739  28.317 -1262.396878 -1267.489114 -1274.007677 -1184.015357
9121      gdb_9122                   CCC#CC(=O)CC       5.19635    0.785330    0.693860   3.5498   79.98 -0.2517 -0.0422  0.2095  1650.9158  0.150747 -347.807845 -347.797844 -347.796899 -347.846483  33.437 -1765.265648 -1774.988273 -1785.064185 -1649.383561
9122      gdb_9123                   CCC#CC(=O)CO       5.23273    0.789010    0.694470   4.8979   72.85 -0.2535 -0.0438  0.2097  1586.0233  0.127160 -383.721446 -383.711721 -383.710777 -383.758347  32.148 -1574.716265 -1582.834349 -1591.724897 -1470.859133
9123      gdb_9124                   CCC#CC(=O)NC       5.31147    0.804620    0.708010   4.0664   77.62 -0.2479 -0.0122  0.2357  1602.6084  0.140388 -363.872721 -363.862788 -363.861844 -363.910221  32.751 -1657.371751 -1666.247866 -1675.731409 -1547.152932
9124      gdb_9125                   CCC#CC(=O)OC       5.72167    0.812900    0.721350   2.3901   73.42 -0.2633 -0.0291  0.2342  1563.1457  0.128151 -383.747239 -383.737747 -383.736803 -383.783732  31.213 -1590.901605 -1599.165898 -1608.056446 -1486.788449
9125      gdb_9126                   CCC(=O)C#CCO       6.98276    0.729360    0.668540   4.5913   73.14 -0.2562 -0.0461  0.2102  1644.2851  0.126965 -383.720964 -383.711160 -383.710215 -383.757346  32.227 -1574.413806 -1582.482317 -1591.372237 -1470.230997
9126      gdb_9127                   CNC(=O)C#CCO       7.09770    0.750340    0.684440   5.2146   70.67 -0.2532 -0.0160  0.2372  1588.2008  0.116586 -399.785589 -399.775824 -399.774880 -399.822216  31.552 -1466.362404 -1473.566207 -1481.863759 -1368.710708
9127      gdb_9128                   COC(=O)C#CCO       7.55282    0.760520    0.696990   3.4632   66.38 -0.2727 -0.0330  0.2397  1546.6848  0.104374 -419.660168 -419.650855 -419.649911 -419.695788  29.999 -1399.930536 -1406.529421 -1414.233976 -1308.384503
9128      gdb_9129                 C(C#CC(=O)CO)O       5.55642    0.773480    0.684760   4.4045   65.83 -0.2581 -0.0477  0.2104  1540.9498  0.103443 -419.635317 -419.625813 -419.624868 -419.671123  30.917 -1384.336310 -1390.815340 -1398.519268 -1292.906993
9129      gdb_9130                   CC(C#C)C#CCO       3.94493    0.877440    0.758920   1.3349   75.47 -0.2552  0.0254  0.2806  1474.7923  0.127393 -346.531304 -346.521690 -346.520746 -346.567057  33.192 -1592.076302 -1600.264667 -1609.155214 -1487.754813
9130      gdb_9131                   CC(C#N)C#CCO       4.02424    0.875710    0.760150   2.6605   70.40 -0.2741  0.0078  0.2820  1448.8099  0.117090 -362.638491 -362.629234 -362.628290 -362.674095  31.131 -1510.732938 -1518.256143 -1526.553694 -1412.695324
9131      gdb_9132                   CCC#CC(C)C#C       3.96662    0.872880    0.765680   0.7456   83.07 -0.2468  0.0415  0.2883  1535.5813  0.150710 -310.613998 -310.604071 -310.603127 -310.651491  34.585 -1780.300764 -1790.070451 -1800.146991 -1663.956203
9132      gdb_9133                   CCC#CC(C)C#N       3.86462    0.896420    0.770920   4.1325   77.94 -0.2659  0.0209  0.2867  1496.2020  0.140460 -326.721900 -326.712344 -326.711400 -326.758240  32.521 -1699.406069 -1708.519382 -1718.002925 -1588.715364
9133      gdb_9134                   CCC#CC(N)C#N       3.59306    0.942960    0.810610   2.9515   74.37 -0.2682  0.0067  0.2749  1423.4215  0.129645 -342.761667 -342.752268 -342.751324 -342.797421  32.007 -1575.756048 -1584.078700 -1592.969247 -1471.074996
9134      gdb_9135                   CCC#CC(O)C#C       3.54832    0.948820    0.802870   2.0378   75.49 -0.2546  0.0127  0.2674  1430.9379  0.127212 -346.533305 -346.523681 -346.522736 -346.569417  33.235 -1593.331947 -1601.514037 -1610.403957 -1489.235734
9135      gdb_9136                   CCC#CC(O)C#N       3.60873    0.950460    0.806840   4.1666   70.61 -0.2781 -0.0091  0.2691  1402.6422  0.116810 -362.639188 -362.629915 -362.628970 -362.675129  31.234 -1511.170311 -1518.683477 -1526.980401 -1413.344168
9136      gdb_9137                   NC(C#N)C#CCO       3.90477    0.908650    0.769030   1.9869   66.97 -0.2752 -0.0094  0.2658  1405.5356  0.106221 -378.677667 -378.668514 -378.667570 -378.714066  30.624 -1386.712059 -1393.411345 -1401.115900 -1295.550689
9137      gdb_9138                   OCC#CC(O)C#C       3.73396    0.920490    0.794200   2.1589   68.63 -0.2561  0.0101  0.2662  1392.2483  0.103509 -382.447249 -382.437832 -382.436888 -382.482830  31.966 -1402.997800 -1409.532051 -1417.236607 -1311.683318
9138      gdb_9139                   OCC#CC(O)C#N       4.61095    0.849640    0.748370   2.5524   63.46 -0.2851 -0.0165  0.2686  1418.6226  0.093374 -398.554942 -398.545953 -398.545009 -398.590531  29.852 -1321.971955 -1327.885600 -1334.997160 -1237.039867
9139      gdb_9140                   CC(C=O)C#CCO       3.79068    0.875430    0.737570   2.4922   71.40 -0.2515 -0.0325  0.2190  1485.7008  0.127239 -383.713029 -383.703333 -383.702389 -383.749856  32.121 -1569.434522 -1577.570804 -1586.461351 -1465.530954
9140      gdb_9141                   CCC#CC(C)C=O       3.80811    0.864770    0.741200   2.8330   78.95 -0.2421 -0.0254  0.2168  1552.4201  0.150587 -347.796123 -347.786131 -347.785186 -347.834325  33.493 -1757.909988 -1767.638260 -1777.714172 -1641.754307
9141      gdb_9142                   CCC#CC(O)C=O       5.42957    0.802800    0.743720   2.8080   71.48 -0.2543 -0.0414  0.2129  1520.7503  0.127402 -383.719529 -383.710162 -383.709218 -383.756085  31.628 -1573.513330 -1581.856063 -1590.746610 -1469.439708
9142      gdb_9143                   OCC#CC(O)C=O       4.41755    0.868070    0.776330   3.2887   64.07 -0.2638 -0.0445  0.2193  1406.8674  0.103684 -419.633528 -419.624375 -419.623431 -419.669099  30.392 -1383.213696 -1389.912982 -1397.617538 -1291.636915
9143      gdb_9144                    CC(CO)C#CCO       4.84328    0.747390    0.678170   1.1205   73.54 -0.2507  0.0345  0.2852  1635.1935  0.151211 -384.901244 -384.891033 -384.890089 -384.938147  34.605 -1687.198509 -1696.788729 -1706.865268 -1569.971670
9144      gdb_9145                    CCC#CC(C)CC       4.69943    0.741300    0.685810   0.0846   88.54 -0.2386  0.0599  0.2985  1767.8689  0.198128 -313.061291 -313.050647 -313.049703 -313.098145  37.182 -2060.295907 -2073.169882 -2085.618405 -1916.808444
9145      gdb_9146                    CCC#CC(C)CO       4.94071    0.740420    0.686920   1.4113   81.03 -0.2423  0.0599  0.3022  1700.5253  0.174655 -348.983529 -348.973086 -348.972142 -349.020173  35.948 -1875.166319 -1886.388690 -1897.651222 -1744.662018
9146      gdb_9147                    CCC#CC(C)OC       4.56354    0.788200    0.711760   0.9817   82.04 -0.2410  0.0477  0.2887  1672.1924  0.173831 -348.972471 -348.961960 -348.961015 -349.010481  35.609 -1868.227325 -1879.407025 -1890.668929 -1738.580200
9147      gdb_9148                    CCC#CC(O)CC       5.47875    0.730230    0.684180   1.8275   81.46 -0.2477  0.0410  0.2887  1730.1223  0.174442 -348.985787 -348.975356 -348.974412 -349.023389  35.993 -1876.583235 -1887.813136 -1899.075667 -1746.680087
9148      gdb_9149                    CCC#CC(O)CO       4.84712    0.781500    0.695660   3.0653   73.98 -0.2503  0.0260  0.2763  1617.1904  0.151766 -384.909572 -384.899741 -384.898797 -384.946365  34.041 -1692.424403 -1702.253077 -1712.329616 -1575.128539
9149      gdb_9150                    CCC(C)C#CCO       4.98809    0.741500    0.685500   1.2431   81.37 -0.2399  0.0363  0.2762  1694.7702  0.174340 -348.976042 -348.965525 -348.964581 -349.014006  35.959 -1870.468160 -1881.644095 -1892.906626 -1740.792170
9150      gdb_9151                    CCC(O)C#CCO       5.65963    0.720630    0.674360   1.5135   73.96 -0.2597  0.0272  0.2869  1674.5391  0.151063 -384.903096 -384.892959 -384.892015 -384.939485  34.631 -1688.360655 -1697.997311 -1708.073850 -1570.811277
9151      gdb_9152                    COC(C)C#CCO       5.19202    0.769930    0.705420   1.4092   74.87 -0.2458  0.0317  0.2775  1614.3382  0.150165 -384.886883 -384.876596 -384.875652 -384.923675  34.358 -1678.186852 -1687.729381 -1697.805921 -1560.890359
9152      gdb_9153                    OCC#CC(O)CO       4.89884    0.766850    0.709940   1.3544   66.56 -0.2599  0.0191  0.2789  1547.1564  0.128307 -420.826639 -420.817104 -420.816160 -420.862283  32.713 -1504.049967 -1512.286650 -1521.177197 -1399.148032
9153      gdb_9154                  CCC(=O)C#CC#C       7.90900    0.778240    0.714720   2.8982   83.32 -0.2621 -0.0770  0.1851  1511.5220  0.103631 -345.369809 -345.360860 -345.359916 -345.404113  30.729 -1491.079356 -1497.907909 -1505.612464 -1399.219568
9154      gdb_9155                  CCC(=O)C#CC#N       7.93965    0.773660    0.711100   3.8055   74.91 -0.2896 -0.1035  0.1860  1486.0712  0.093390 -361.465748 -361.457183 -361.456239 -361.499873  28.516 -1402.677770 -1408.858106 -1415.969666 -1317.083033
9155      gdb_9156                  CNC(=O)C#CC#C       8.14576    0.798590    0.730650   3.6912   81.00 -0.2550 -0.0564  0.1986  1462.4960  0.093273 -361.435061 -361.426175 -361.425231 -361.469333  30.049 -1383.421402 -1389.400307 -1396.511867 -1297.918908
9156      gdb_9157                  CNC(=O)C#CC#N       8.16953    0.794670    0.727560   5.2515   73.03 -0.2819 -0.0831  0.1988  1435.7568  0.083105 -377.531945 -377.523454 -377.522510 -377.566077  27.792 -1295.612812 -1300.950404 -1307.468967 -1216.399841
9157      gdb_9158                  COC(=O)C#CC#C       8.94993    0.808240    0.744780   1.8126   76.42 -0.2643 -0.0694  0.1949  1422.9919  0.081073 -381.308309 -381.299875 -381.298930 -381.341796  28.478 -1316.154319 -1321.528306 -1328.046242 -1236.896795
9158      gdb_9159                  COC(=O)C#CC#N       8.89944    0.805130    0.741790   4.3662   68.18 -0.3021 -0.0963  0.2058  1396.0824  0.070846 -397.403960 -397.395895 -397.394951 -397.437314  26.290 -1227.572011 -1232.288369 -1238.213936 -1154.608402
9159      gdb_9160                  C#CC#CC(=O)CO       8.06586    0.780330    0.714660   4.3070   75.98 -0.2645 -0.0789  0.1856  1450.4435  0.080169 -381.282937 -381.274299 -381.273355 -381.316770  29.291 -1300.233161 -1305.479136 -1311.997700 -1221.192755
9160      gdb_9161                C(C(=O)C#CC#N)O       8.10511    0.775850    0.711210   4.3077   67.85 -0.2916 -0.1057  0.1859  1424.5879  0.069765 -397.378532 -397.370235 -397.369291 -397.412228  27.207 -1211.615713 -1216.186488 -1222.112056 -1138.866712
9161      gdb_9162                  CCC(=O)C#CC=O       6.79483    0.757870    0.705770   3.0168   71.42 -0.2773 -0.0821  0.1952  1534.4495  0.103533 -382.533624 -382.524491 -382.523546 -382.569003  29.561 -1457.198890 -1463.911354 -1471.615282 -1365.757651
9162      gdb_9163                  CNC(=O)C#CC=O       6.80656    0.783050    0.720720   3.8154   69.53 -0.2724 -0.0809  0.1915  1481.6875  0.093173 -398.599231 -398.590111 -398.589167 -398.635085  28.857 -1349.763701 -1355.595143 -1362.706702 -1264.997903
9163      gdb_9164                  COC(=O)C#CC=O       7.56677    0.785770    0.735070   3.2330   64.80 -0.2849 -0.0818  0.2031  1445.0813  0.080938 -418.472083 -418.463423 -418.462479 -418.506794  27.349 -1282.248126 -1287.479668 -1293.998232 -1203.502649
9164      gdb_9165                C(C(=O)C#CC=O)O       6.85903    0.760980    0.705300   3.7154   64.14 -0.2793 -0.0876  0.1917  1471.3213  0.079822 -418.446501 -418.437577 -418.436632 -418.481690  28.309 -1266.195190 -1271.261070 -1277.779006 -1187.749663
9165      gdb_9166                   CC#CCC(=O)CO       7.49482    0.774810    0.717060   3.5580   70.62 -0.2387 -0.0109  0.2278  1545.9544  0.126187 -383.720409 -383.710395 -383.709451 -383.757680  32.643 -1574.065538 -1582.002272 -1590.892820 -1470.440585
9166      gdb_9167                   CCC(=O)CC#CC       7.28988    0.778610    0.716470   2.2178   77.55 -0.2378 -0.0092  0.2286  1605.5306  0.149763 -347.807516 -347.797186 -347.796242 -347.845709  33.931 -1765.059198 -1774.575372 -1784.651911 -1648.897869
9167      gdb_9168                   CC#CCC(=O)NC       3.82973    1.023690    0.820120   4.0128   74.63 -0.2366  0.0379  0.2745  1384.6757  0.140063 -363.878277 -363.868307 -363.867363 -363.915144  32.850 -1660.858191 -1669.711088 -1679.194631 -1550.242159
9168      gdb_9169                   CC#CCC(=O)OC       7.96176    0.808900    0.744460   1.3441   70.19 -0.2480  0.0156  0.2636  1510.4035  0.127260 -383.750595 -383.740759 -383.739815 -383.787845  31.697 -1593.007525 -1601.055956 -1609.946503 -1489.369394
9169      gdb_9170                   CCC(=O)NC=NC       8.25912    0.793380    0.733650   1.8829   76.48 -0.2460 -0.0101  0.2359  1563.0991  0.152211 -381.167919 -381.158340 -381.157396 -381.203417  32.657 -1693.664361 -1703.650539 -1713.727079 -1575.195682
9170      gdb_9171                   CCC(=O)OC=NC       8.37198    0.827630    0.763770   0.5444   70.83 -0.2609 -0.0165  0.2444  1500.1457  0.139234 -401.039670 -401.030229 -401.029285 -401.074853  31.681 -1625.457898 -1634.642120 -1644.125663 -1513.529118
9171      gdb_9172                   CN=CNC(=O)CO       8.70534    0.794960    0.735090   2.3786   69.42 -0.2582 -0.0243  0.2339  1494.1911  0.129139 -417.090028 -417.081048 -417.080104 -417.124202  30.832 -1508.453825 -1517.038148 -1525.928696 -1402.269262
9172      gdb_9173                   CN=COC(=O)CN       8.48647    0.823640    0.760730   1.0158   66.98 -0.2533 -0.0202  0.2331  1469.9897  0.128597 -417.081145 -417.071782 -417.070838 -417.116210  31.182 -1502.879662 -1511.223650 -1520.114197 -1397.254210
9173      gdb_9174                   CN=COC(=O)CO       8.61853    0.827450    0.762100   1.5380   63.75 -0.2635 -0.0182  0.2453  1440.2037  0.115558 -436.952615 -436.943383 -436.942439 -436.987401  30.469 -1434.496869 -1442.034507 -1450.332059 -1335.433906
9174      gdb_9175                   CNC(=O)NC=NC       8.64384    0.813700    0.750670   2.9870   74.13 -0.2356  0.0138  0.2495  1509.6544  0.140977 -397.225373 -397.215536 -397.214592 -397.261505  32.578 -1581.113092 -1590.048193 -1599.531736 -1469.419628
9175      gdb_9176                   CNC(=O)OC=NC       8.65477    0.851960    0.783200   1.9084   68.35 -0.2564  0.0102  0.2667  1445.2163  0.128759 -417.100759 -417.091395 -417.090451 -417.135711  31.003 -1515.187624 -1523.530984 -1532.421531 -1409.491263
9176      gdb_9177                   CN=CNC(=N)OC       4.10014    1.189780    0.932900   2.3255   73.31 -0.2283  0.0105  0.2388  1244.0131  0.141038 -397.181870 -397.172536 -397.171592 -397.216982  31.858 -1553.814568 -1563.065306 -1572.548849 -1441.481044
9177      gdb_9178                   CN=CNC(=O)OC       7.59548    0.936820    0.842720   3.4361   68.21 -0.2429  0.0030  0.2459  1351.7620  0.128860 -417.093862 -417.084561 -417.083617 -417.128754  30.773 -1510.859694 -1519.242587 -1528.133135 -1405.125683
9178      gdb_9179                   CCC(=O)CCC#C       7.63666    0.789520    0.728220   2.3474   74.73 -0.2460 -0.0143  0.2317  1534.7264  0.149944 -347.800479 -347.790613 -347.789669 -347.840208  33.701 -1760.643417 -1770.450755 -1780.527295 -1645.445942
9179      gdb_9180                   CCC(=O)CCC#N       7.75278    0.788780    0.728660   3.9070   69.76 -0.2643 -0.0283  0.2360  1501.8111  0.139779 -363.909007 -363.899568 -363.898624 -363.945353  31.576 -1680.141542 -1689.327647 -1698.811190 -1569.198579
9180      gdb_9181                   CCC(=O)NCC#C       5.32861    0.903200    0.851200   3.1350   72.23 -0.2473  0.0244  0.2718  1376.7504  0.139829 -363.864647 -363.855116 -363.854172 -363.900667  32.856 -1652.305243 -1661.433616 -1670.917160 -1541.157711
9181      gdb_9182                   CCC(=O)NCC#N       6.05879    0.895750    0.852660   3.9603   67.12 -0.2677  0.0056  0.2733  1343.8565  0.129480 -379.971098 -379.961963 -379.961019 -380.006770  30.792 -1570.500032 -1578.987719 -1587.878267 -1465.511501
9182      gdb_9183                   CCC(=O)OCC#C       7.34504    0.884270    0.800900   1.4340   68.38 -0.2699  0.0118  0.2818  1392.1509  0.127141 -383.742170 -383.732880 -383.731936 -383.777891  31.529 -1587.720762 -1596.111812 -1605.002360 -1483.123169
9183      gdb_9184                   CCC(=O)OCC#N       7.41061    0.885010    0.802300   2.9870   63.43 -0.2929 -0.0063  0.2866  1360.7308  0.116748 -399.846708 -399.837780 -399.836836 -399.882284  29.508 -1504.715126 -1512.444155 -1520.741706 -1406.403919
9184      gdb_9185                   CNC(=O)CCC#C       7.75396    0.813010    0.751250   3.4835   72.37 -0.2471  0.0281  0.2752  1474.9232  0.139873 -363.866226 -363.856551 -363.855606 -363.902099  32.913 -1653.296080 -1662.334092 -1671.817008 -1542.056304
9185      gdb_9186                   CNC(=O)CCC#N       7.91392    0.812480    0.750010   5.0929   67.25 -0.2649  0.0142  0.2791  1443.4080  0.129630 -379.975134 -379.965819 -379.964875 -380.010962  30.803 -1573.032659 -1581.407394 -1590.297941 -1468.142019
9186      gdb_9187                   CNC(=O)NCC#C       5.41829    0.956190    0.921200   3.5105   68.75 -0.2448  0.0368  0.2816  1285.9282  0.128958 -379.920085 -379.910614 -379.909670 -379.955522  32.357 -1538.488916 -1546.765759 -1555.656307 -1433.352920
9187      gdb_9188                   CNC(=O)NCC#N       6.68682    0.891160    0.838990   4.6866   64.29 -0.2604  0.0201  0.2805  1328.6783  0.118347 -396.026952 -396.017698 -396.016754 -396.062380  30.576 -1456.944749 -1464.468582 -1472.766133 -1358.180480
9188      gdb_9189                   CNC(=O)OCC#C       7.48736    0.910900    0.820430   2.2547   65.45 -0.2545  0.0284  0.2829  1342.3784  0.116404 -399.801184 -399.791853 -399.790908 -399.836908  31.002 -1476.148407 -1483.624549 -1491.921473 -1377.930070
9189      gdb_9190                   CNC(=O)OCC#N       7.55511    0.912100    0.822230   3.8775   60.50 -0.2707  0.0059  0.2766  1310.6397  0.106076 -415.906300 -415.897342 -415.896398 -415.942207  28.942 -1393.505471 -1400.326494 -1408.031050 -1301.779343
9190      gdb_9191                   COC(=N)NCC#N       4.71439    1.078400    1.026040   3.4973   62.99 -0.2537  0.0119  0.2656  1159.5570  0.118566 -395.992822 -395.984080 -395.983136 -396.027082  29.842 -1435.527866 -1443.372984 -1451.670535 -1336.030667
9191      gdb_9192                   COC(=O)CCC#C       8.01361    0.830260    0.762900   1.7493   67.69 -0.2633  0.0105  0.2738  1434.3561  0.127409 -383.743667 -383.734285 -383.733341 -383.779721  31.504 -1588.660143 -1596.993462 -1605.884010 -1484.271511
9192      gdb_9193                   COC(=O)CCC#N       8.13877    0.829260    0.763200   4.2666   62.69 -0.2902 -0.0036  0.2866  1402.2174  0.117212 -399.851746 -399.842757 -399.841813 -399.887265  29.398 -1507.876517 -1515.567267 -1523.864818 -1409.529541
9193      gdb_9194                   COC(=O)NCC#C       5.69756    0.960960    0.916920   2.0614   64.58 -0.2583  0.0326  0.2910  1265.7730  0.116829 -399.800895 -399.791764 -399.790820 -399.836064  30.806 -1475.967056 -1483.568700 -1491.866252 -1377.400453
9194      gdb_9195                   COC(=O)NCC#N       5.65541    0.970160    0.939710   3.7511   59.59 -0.2821  0.0122  0.2943  1222.7940  0.106559 -415.906963 -415.898242 -415.897298 -415.941674  28.750 -1393.921510 -1400.891252 -1408.595808 -1301.444881
9195      gdb_9196           [NH3+]CC(=O)[N-]CC#N       6.79915    0.868980    0.807400   7.4412   65.01 -0.2663  0.0076  0.2739  1352.8159  0.119141 -395.995078 -395.986543 -395.985599 -396.029792  29.433 -1436.943527 -1444.918539 -1453.216090 -1337.731216
9196      gdb_9197                   C#CCOC(=O)CN       7.37438    0.881980    0.798730   1.2786   64.79 -0.2493  0.0081  0.2574  1361.9612  0.116539 -399.783886 -399.774677 -399.773732 -399.819449  31.004 -1465.293756 -1472.846454 -1481.143378 -1366.974391
9197      gdb_9198                 C(C#N)OC(=O)CN       5.15886    1.019600    0.987220   3.3692   58.83 -0.2601 -0.0101  0.2500  1179.0429  0.106357 -415.887945 -415.879226 -415.878282 -415.923047  28.880 -1381.987544 -1388.958541 -1396.663097 -1289.756271
9198      gdb_9199                   C#CCCC(=O)CO       7.80840    0.789540    0.726880   3.6697   67.71 -0.2478 -0.0160  0.2318  1474.3424  0.126353 -383.713603 -383.704022 -383.703078 -383.749793  32.425 -1569.794712 -1578.003157 -1586.893705 -1465.491421
9199      gdb_9200                 C(CC(=O)CO)C#N       7.95780    0.788850    0.727310   4.4192   62.80 -0.2664 -0.0302  0.2361  1441.3174  0.116116 -399.821987 -399.812786 -399.811842 -399.858049  30.303 -1489.202476 -1496.760195 -1505.057746 -1391.196238
9200      gdb_9201                   C#CCNC(=O)CO       6.35275    0.882740    0.820680   4.2476   65.20 -0.2488  0.0194  0.2683  1341.1590  0.115953 -399.776753 -399.767311 -399.766367 -399.812743  31.747 -1460.817734 -1468.224223 -1476.521774 -1362.766315
9201      gdb_9202                 C(C#N)NC(=O)CO       6.24465    0.892970    0.843570   4.2520   60.17 -0.2692  0.0020  0.2712  1293.1131  0.105594 -415.882939 -415.873898 -415.872954 -415.918453  29.699 -1378.846233 -1385.615173 -1393.319729 -1286.873494
9202      gdb_9203                   C#CCOC(=O)CO       7.41332    0.887690    0.800640   2.8035   61.27 -0.2722  0.0101  0.2822  1332.9500  0.103469 -419.655085 -419.646006 -419.645062 -419.690187  30.316 -1396.740908 -1403.486629 -1411.191185 -1304.869825
9203      gdb_9204                 C(C#N)OC(=O)CO       7.48922    0.888690    0.802350   2.9550   56.40 -0.2941 -0.0084  0.2857  1301.1826  0.093037 -435.759354 -435.750625 -435.749680 -435.794399  28.308 -1313.566472 -1319.642642 -1326.753574 -1228.036996
9204      gdb_9205                   CCC(=O)CCC=O       7.64485    0.740110    0.697300   3.3773   70.81 -0.2513 -0.0233  0.2281  1587.2581  0.150021 -384.977637 -384.967952 -384.967008 -385.013823  32.401 -1735.135804 -1745.056093 -1755.132633 -1617.459041
9205      gdb_9206                   CCC(=O)CNC=O       6.91525    0.854820    0.771540   2.9571   66.79 -0.2507 -0.0300  0.2207  1435.7629  0.139937 -401.051908 -401.042511 -401.041567 -401.088477  31.351 -1633.137353 -1642.349185 -1651.832729 -1522.078300
9206      gdb_9207                   CCC(=O)COC=N       6.11265    0.953780    0.858540   4.7820   67.89 -0.2484 -0.0272  0.2212  1334.8811  0.139530 -401.012782 -401.003535 -401.002591 -401.047862  31.384 -1608.585436 -1617.891394 -1627.374938 -1496.592022
9207      gdb_9208                   CCC(=O)COC=O       6.14608    0.959120    0.861570   5.8007   63.16 -0.2656 -0.0343  0.2313  1304.4063  0.127326 -420.916373 -420.907336 -420.906392 -420.951172  30.361 -1560.358859 -1568.908042 -1577.798589 -1454.926680
9208      gdb_9209                   CCC(=O)NCC=O       7.28328    0.807800    0.768950   3.5366   67.64 -0.2516 -0.0323  0.2193  1461.8554  0.139646 -401.044582 -401.035094 -401.034150 -401.080664  31.752 -1628.540222 -1637.694951 -1647.178495 -1517.175572
9209      gdb_9210                   CCC(=O)OCC=O       7.03765    0.841720    0.802770   2.8593   63.14 -0.2644 -0.0355  0.2289  1404.8554  0.126811 -420.921812 -420.912499 -420.911555 -420.958526  30.485 -1563.771881 -1572.147871 -1581.038418 -1459.541381
9210      gdb_9211                   CNC(=O)CCC=O       7.53795    0.764940    0.721970   4.3921   68.31 -0.2502 -0.0201  0.2301  1521.2805  0.139902 -401.043881 -401.034308 -401.033364 -401.079984  31.598 -1628.100338 -1637.201729 -1646.685272 -1516.748866
9211      gdb_9212                   CNC(=O)CNC=O       7.04273    0.883900    0.793110   4.0153   64.20 -0.2465  0.0147  0.2612  1378.5753  0.129698 -417.118300 -417.108989 -417.108045 -417.154494  30.596 -1526.194759 -1534.571377 -1543.461924 -1421.277765
9212      gdb_9213                   CNC(=O)COC=N       6.28667    0.982480    0.887150   5.3679   65.71 -0.2459  0.0087  0.2546  1279.4143  0.129452 -417.078626 -417.069459 -417.068515 -417.114002  30.594 -1501.298967 -1509.765946 -1518.656494 -1395.868670
9213      gdb_9214                   CNC(=O)COC=O       6.48859    0.983130    0.884740   6.8379   60.89 -0.2631  0.0010  0.2641  1253.0873  0.117218 -436.982346 -436.973394 -436.972450 -437.017232  29.584 -1453.153339 -1460.866680 -1469.164231 -1354.153127
9214      gdb_9215                   CNC(=O)NCC=O       7.73288    0.814390    0.772100   4.5100   64.69 -0.2459 -0.0257  0.2201  1430.2377  0.128603 -417.100446 -417.090943 -417.089999 -417.136042  31.424 -1514.991214 -1523.247350 -1532.137897 -1409.698969
9215      gdb_9216                   CNC(=O)OCC=O       7.29552    0.866430    0.824420   4.0774   60.41 -0.2575 -0.0306  0.2269  1350.8886  0.116279 -436.981481 -436.972260 -436.971316 -437.017374  29.862 -1452.610544 -1460.155085 -1468.452636 -1354.242233
9216      gdb_9217                   COC(=O)CCC=O       7.99525    0.774770    0.729460   3.3529   63.45 -0.2550 -0.0246  0.2304  1485.7457  0.127379 -420.920642 -420.911342 -420.910398 -420.956519  30.252 -1563.037695 -1571.421843 -1580.312391 -1458.281970
9217      gdb_9218                   COC(=O)CNC=O       7.20285    0.903210    0.810650   3.6395   59.88 -0.2523 -0.0038  0.2485  1335.8558  0.117325 -436.993677 -436.984710 -436.983765 -437.029318  29.272 -1460.263644 -1467.967572 -1476.264496 -1361.737201
9218      gdb_9219                   COC(=O)COC=N       6.63533    0.997590    0.898160   4.5739   60.82 -0.2616 -0.0033  0.2583  1243.8385  0.116869 -436.955535 -436.946649 -436.945705 -436.990317  29.259 -1436.329195 -1444.083952 -1452.381503 -1337.263722
9219      gdb_9220                   COC(=O)COC=O       6.69874    0.999640    0.899350   5.4375   56.11 -0.2784 -0.0116  0.2668  1216.3371  0.104660 -456.858801 -456.850115 -456.849171 -456.893327  28.243 -1387.898678 -1394.890384 -1402.594939 -1295.410127
9220      gdb_9221                   COC(=O)NCC=O       7.56052    0.842670    0.803440   3.1613   60.21 -0.2525 -0.0327  0.2199  1370.9225  0.116484 -436.981195 -436.972025 -436.971081 -437.016707  29.840 -1452.431076 -1460.007620 -1468.305172 -1353.823685
9221      gdb_9222                 C(CC(=O)CO)C=O       7.94676    0.741240    0.699320   1.6663   63.58 -0.2608 -0.0389  0.2218  1516.5673  0.126886 -420.899898 -420.890748 -420.889803 -420.935393  30.610 -1550.020649 -1558.498923 -1567.388843 -1445.025215
9222      gdb_9223                 C(C(=O)CO)NC=O       7.22582    0.857570    0.773880   1.1139   59.75 -0.2605 -0.0467  0.2137  1367.0689  0.116622 -436.972793 -436.963844 -436.962900 -437.008825  29.735 -1447.158746 -1454.873969 -1463.171520 -1348.877659
9223      gdb_9224                   OCC(=O)COC=N       6.47419    0.946770    0.852670   5.5214   61.19 -0.2497 -0.0301  0.2195  1283.0869  0.115845 -436.925215 -436.916218 -436.915274 -436.959945  30.127 -1417.303123 -1424.988225 -1433.285777 -1318.205019
9224      gdb_9225                 C(C(=O)COC=O)O       6.51124    0.950990    0.855680   6.7861   56.53 -0.2673 -0.0373  0.2300  1253.1134  0.103625 -456.828650 -456.819858 -456.818913 -456.863108  29.105 -1368.978654 -1375.903844 -1383.607772 -1276.447432
9225      gdb_9226                 C(C=O)NC(=O)CO       4.16264    0.985320    0.847860   3.5501   59.95 -0.2524 -0.0330  0.2194  1288.7078  0.116803 -436.966139 -436.957213 -436.956269 -437.001119  30.040 -1442.983301 -1450.712957 -1459.010508 -1344.042074
9226      gdb_9227                 C(C=O)OC(=O)CO       7.24963    0.847740    0.810670   1.2276   55.96 -0.2739 -0.0457  0.2282  1333.2197  0.103492 -456.841829 -456.832881 -456.831937 -456.878730  28.959 -1377.248596 -1384.075894 -1391.780449 -1286.250378
9227      gdb_9228                   CC(=NCC#C)OC       3.86474    1.183210    1.068120   0.8790   72.46 -0.2459  0.0229  0.2689  1158.7072  0.138947 -363.829545 -363.820049 -363.819105 -363.864249  32.961 -1630.278422 -1639.428758 -1648.912302 -1518.305089
9228      gdb_9229                   CC(=NCC#N)OC       3.95997    1.199050    1.076800   3.6273   67.57 -0.2692  0.0050  0.2743  1124.0881  0.128706 -379.937828 -379.928730 -379.927786 -379.972353  30.838 -1549.622808 -1558.133712 -1567.024260 -1443.914524
9229      gdb_9230                   COC(=NCC#C)N       4.46534    1.205810    1.069470   1.3985   68.76 -0.2347  0.0432  0.2778  1119.6273  0.128871 -379.890537 -379.881514 -379.880570 -379.924195  32.196 -1519.947280 -1528.505247 -1537.395795 -1413.694946
9230      gdb_9231                   COC(=NCC#N)N       4.54450    1.220360    1.073200   2.9325   63.92 -0.2521  0.0244  0.2765  1089.3741  0.118474 -395.999086 -395.990369 -395.989425 -396.032720  30.218 -1439.458583 -1447.319388 -1455.616940 -1339.568563
9231      gdb_9232                   C#CCN=C(CO)N       4.31854    1.140320    1.009640   1.9358   68.41 -0.2363  0.0213  0.2576  1158.3499  0.129157 -379.881855 -379.872920 -379.871976 -379.915534  32.448 -1514.499247 -1523.112435 -1532.002983 -1408.260090
9232      gdb_9233                 C(C#N)N=C(CO)N       4.40949    1.192710    1.031850   2.4843   63.92 -0.2630  0.0023  0.2653  1105.5378  0.118207 -395.992672 -395.983972 -395.983027 -396.026409  30.563 -1435.433740 -1443.305213 -1451.602137 -1335.608353
9233      gdb_9234                   CC(=NCC=O)OC       3.98624    1.010360    0.829980   3.0150   68.46 -0.2430 -0.0200  0.2229  1336.8461  0.138228 -401.011238 -401.001500 -401.000556 -401.048226  32.068 -1607.616562 -1616.614414 -1626.097957 -1496.820436
9234      gdb_9235                   COC(=NCC=O)N       4.27961    1.273960    1.097500   1.0215   64.87 -0.2273 -0.0316  0.1956  1082.6031  0.129362 -417.071809 -417.063035 -417.062091 -417.105295  30.700 -1497.021238 -1505.734828 -1514.625376 -1390.404949
9235      gdb_9236                   CC(CO)C#CC#C       6.13596    0.783130    0.714380   1.4974   83.13 -0.2418 -0.0109  0.2309  1519.6357  0.127521 -346.549100 -346.539676 -346.538732 -346.583339  33.283 -1603.243452 -1611.551044 -1620.441591 -1497.971915
9236      gdb_9237                   CC(CO)C#CC#N       6.13449    0.781940    0.713340   5.0312   75.85 -0.2842 -0.0383  0.2459  1488.3794  0.117406 -362.649921 -362.640888 -362.639944 -362.684048  30.946 -1517.905365 -1525.569133 -1533.866684 -1418.940921
9237      gdb_9238                   CCC(C)C#CC#C       5.73256    0.784730    0.712550   1.3188   90.98 -0.2389 -0.0075  0.2315  1584.2353  0.150973 -310.627293 -310.617650 -310.616706 -310.661816  34.571 -1788.643496 -1798.591396 -1808.667936 -1670.435233
9238      gdb_9239                   CCC(C)C#CC#N       5.71747    0.784070    0.711750   5.4956   83.54 -0.2807 -0.0345  0.2462  1552.4592  0.140931 -326.728512 -326.719276 -326.718332 -326.762907  32.191 -1703.555158 -1712.869274 -1722.352818 -1591.643948
9239      gdb_9240                   CCC(O)C#CC#C       6.37720    0.781460    0.717650   1.2872   83.57 -0.2476 -0.0236  0.2240  1538.2980  0.127270 -346.550217 -346.540825 -346.539881 -346.584462  33.368 -1603.944379 -1612.272051 -1621.162599 -1498.676607
9240      gdb_9241                   CCC(O)C#CC#N       6.36293    0.779410    0.715650   4.3623   76.19 -0.2882 -0.0505  0.2378  1509.0170  0.117198 -362.649749 -362.640778 -362.639834 -362.683848  30.983 -1517.797434 -1525.500107 -1533.797658 -1418.815419
9241      gdb_9242                   COC(C)C#CC#C       5.87388    0.817210    0.738360   1.6971   84.06 -0.2432 -0.0192  0.2240  1504.1596  0.126802 -346.536764 -346.527328 -346.526384 -346.571368  32.905 -1595.502501 -1603.802562 -1612.693110 -1490.460004
9242      gdb_9243                   COC(C)C#CC#N       5.81473    0.817540    0.737740   5.7195   76.51 -0.2759 -0.0466  0.2293  1472.6448  0.116662 -362.636707 -362.627649 -362.626705 -362.671203  30.622 -1509.613462 -1517.261541 -1525.559093 -1410.880568
9243      gdb_9244                   NC(CO)C#CC#N       6.45598    0.783590    0.717470   5.5721   71.94 -0.2609 -0.0444  0.2165  1461.4960  0.106513 -378.690802 -378.681909 -378.680965 -378.724745  30.455 -1394.954390 -1401.816828 -1409.521383 -1302.251857
9244      gdb_9245                   OCC(O)C#CC#C       6.87262    0.780470    0.720640   2.0428   76.32 -0.2532 -0.0341  0.2191  1471.3680  0.104586 -382.473146 -382.464367 -382.463423 -382.506721  31.353 -1419.248400 -1426.183002 -1433.887558 -1326.675135
9245      gdb_9246                   OCC(O)C#CC#N       6.83371    0.778120    0.717950   2.8740   69.15 -0.2832 -0.0613  0.2218  1443.3525  0.094336 -398.571469 -398.563060 -398.562116 -398.604926  29.127 -1332.342797 -1338.620397 -1345.731956 -1246.072859
9246      gdb_9247                   CC(CO)C#CC=O       5.09717    0.787290    0.707650   2.9517   73.10 -0.2644 -0.0592  0.2051  1526.0105  0.127435 -383.715275 -383.705606 -383.704662 -383.751453  32.005 -1570.843907 -1578.997132 -1587.887679 -1466.533086
9247      gdb_9248                   CCC(C)C#CC=O       5.02713    0.773080    0.716640   3.9045   80.82 -0.2617 -0.0566  0.2051  1589.0334  0.150999 -347.793323 -347.783443 -347.782499 -347.829891  33.224 -1756.152962 -1765.951516 -1776.028055 -1638.971932
9248      gdb_9249                   CCC(O)C#CC=O       5.78466    0.765000    0.712870   3.0423   73.64 -0.2702 -0.0655  0.2047  1552.0246  0.127307 -383.716046 -383.706479 -383.705535 -383.751583  32.028 -1571.327717 -1579.544947 -1588.435495 -1466.614662
9249      gdb_9250                   COC(C)C#CC=O       5.78987    0.783950    0.713400   3.8917   73.95 -0.2666 -0.0613  0.2052  1538.7771  0.126662 -383.703261 -383.693583 -383.692639 -383.739203  31.687 -1563.305014 -1571.452591 -1580.343138 -1458.846101
9250      gdb_9251                   OCC(O)C#CC=O       6.15974    0.764250    0.714260   1.0451   66.59 -0.2754 -0.0739  0.2015  1484.8941  0.104458 -419.638604 -419.629604 -419.628660 -419.673420  30.175 -1386.398932 -1393.194227 -1400.898782 -1294.348382
9251      gdb_9252                    CC#CCC(C)CO       5.84190    0.752220    0.709190   1.1779   80.34 -0.2407  0.0599  0.3006  1629.6648  0.174117 -348.983783 -348.973210 -348.972265 -349.020566  36.107 -1875.325707 -1886.466502 -1897.728406 -1744.908629
9252      gdb_9253                    CC#CCC(O)CO       6.40193    0.788210    0.731800   2.9261   73.23 -0.2517  0.0465  0.2982  1541.8735  0.151329 -384.914392 -384.904434 -384.903490 -384.950433  34.248 -1695.448997 -1705.197977 -1715.274516 -1577.681245
9253      gdb_9254                    CCC(C)CC#CC       5.62954    0.748700    0.707240   0.1398   87.71 -0.2399  0.0613  0.3011  1698.5671  0.197540 -313.062528 -313.051723 -313.050779 -313.099927  37.351 -2061.072136 -2073.845081 -2086.293605 -1917.926665
9254      gdb_9255                    CCC(O)CC#CC       6.13653    0.759380    0.715400   1.2348   80.70 -0.2389  0.0549  0.2938  1648.5132  0.173795 -348.987938 -348.977311 -348.976367 -349.025167  36.253 -1877.933007 -1889.039916 -1900.302447 -1747.795798
9255      gdb_9256                    COC(C)CC#CC       3.49415    0.985500    0.809500   1.1026   80.40 -0.2371  0.0632  0.3003  1475.1346  0.173421 -348.977834 -348.967170 -348.966226 -349.015811  35.815 -1871.592656 -1882.676347 -1893.938879 -1741.924823
9256      gdb_9257                    CCC(C)OC=NC       3.51889    1.000260    0.827220   2.8373   80.42 -0.2435  0.0303  0.2738  1466.0799  0.185770 -366.271958 -366.261736 -366.260792 -366.307637  35.703 -1907.211322 -1919.460297 -1931.315825 -1769.107886
9257      gdb_9258                    CN=COC(C)CO       4.62502    0.918240    0.838860   2.9388   73.12 -0.2511  0.0224  0.2735  1420.7860  0.162773 -402.194097 -402.184295 -402.183351 -402.229347  34.019 -1722.019610 -1732.754407 -1743.423942 -1596.761911
9258      gdb_9259                    CC(CO)CCC#C       5.77545    0.775090    0.715060   1.3999   77.67 -0.2582  0.0575  0.3157  1562.7314  0.174095 -348.971922 -348.961775 -348.960831 -349.007323  36.027 -1867.882822 -1879.290936 -1890.553468 -1736.598527
9259      gdb_9260                    CC(CO)CCC#N       5.83654    0.773910    0.714580   3.9820   72.58 -0.2768  0.0371  0.3139  1530.5518  0.163933 -365.080938 -365.071178 -365.070234 -365.116145  33.881 -1787.687172 -1798.448952 -1809.118487 -1662.658514
9260      gdb_9261                    CC(CO)NCC#N       3.77460    0.998510    0.895340   5.2763   69.18 -0.2420  0.0257  0.2677  1305.3683  0.152834 -381.116423 -381.106958 -381.106014 -381.151405  33.017 -1661.350158 -1671.407872 -1681.484412 -1542.557684
9261      gdb_9262                    CC(CO)OCC#C       3.88921    1.037080    0.901460   2.0790   70.89 -0.2577  0.0271  0.2848  1296.8855  0.150435 -384.889269 -384.879619 -384.878675 -384.924638  33.948 -1679.684088 -1689.626341 -1699.702880 -1561.494651
9262      gdb_9263                    CC(CO)OCC#N       3.85581    1.090850    1.035980   2.4695   64.90 -0.2732  0.0045  0.2777  1176.4227  0.140359 -400.996530 -400.987328 -400.986384 -401.031581  31.925 -1598.387160 -1607.721356 -1617.204900 -1486.375548
9263      gdb_9264                    CCC(C)CCC#C       5.44375    0.775100    0.713000   0.8848   85.01 -0.2565  0.0595  0.3160  1630.7838  0.197523 -313.049846 -313.039472 -313.038528 -313.085572  37.291 -2053.114067 -2066.157469 -2078.605992 -1908.918774
9264      gdb_9265                    CCC(C)CCC#N       5.49554    0.773840    0.712280   4.2918   79.88 -0.3105  0.0391  0.3496  1598.9655  0.187391 -329.158997 -329.149012 -329.148068 -329.194527  35.137 -1973.003130 -1985.401453 -1997.256981 -1835.062219
9265      gdb_9266                    CCC(C)NCC#N       3.26285    1.023850    0.826370   4.3238   76.61 -0.2430  0.0245  0.2675  1402.5663  0.175934 -345.194928 -345.185116 -345.184172 -345.230212  34.533 -1846.945985 -1858.563686 -1869.826218 -1715.228081
9266      gdb_9267                    CCC(C)OCC#C       3.18983    1.105800    0.871970   1.2791   78.19 -0.2523  0.0351  0.2874  1359.1610  0.173309 -348.966750 -348.956671 -348.955727 -349.002315  35.714 -1864.637346 -1876.088130 -1887.350662 -1733.455962
9267      gdb_9268                    CCC(C)OCC#N       2.61529    1.391500    1.074750   3.2891   71.94 -0.2825  0.0126  0.2950  1171.5494  0.163294 -365.074865 -365.065240 -365.064296 -365.110194  33.610 -1783.876310 -1794.722803 -1805.392339 -1658.924208
9268      gdb_9269                    CCC(O)CCC#C       6.35011    0.776660    0.725520   1.4375   77.93 -0.2537  0.0598  0.3135  1574.8525  0.174133 -348.978776 -348.968793 -348.967849 -349.013744  35.974 -1872.183769 -1883.694794 -1894.957326 -1740.627762
9269      gdb_9270                    CCC(O)CCC#N       6.43691    0.776190    0.725960   4.0580   72.93 -0.2832  0.0399  0.3231  1541.4239  0.164032 -365.087974 -365.078412 -365.077467 -365.122698  33.775 -1792.102326 -1802.988352 -1813.657260 -1666.770581
9270      gdb_9271                    CCN(C)CCC#N       5.73599    0.811520    0.756230   4.2404   77.38 -0.2281  0.0371  0.2652  1515.1176  0.175905 -345.189635 -345.179838 -345.178894 -345.225131  34.058 -1843.624580 -1855.251694 -1866.514225 -1712.039707
9271      gdb_9272                    COC(C)CCC#C       4.35514    0.916540    0.793170   1.7997   78.34 -0.2493  0.0614  0.3107  1457.9633  0.173630 -348.968658 -348.958551 -348.957607 -349.004077  35.666 -1865.834633 -1877.267847 -1888.530379 -1734.561633
9272      gdb_9273                    COC(C)CCC#N       4.35030    0.920650    0.795260   5.1180   73.25 -0.2674  0.0415  0.3089  1423.3077  0.163513 -365.078063 -365.068356 -365.067412 -365.113248  33.504 -1785.883084 -1796.678121 -1807.347657 -1660.840620
9273      gdb_9274                    OCC(O)CCC#C       6.70684    0.776260    0.726470   1.5895   70.39 -0.2576  0.0515  0.3091  1507.7698  0.151327 -384.901545 -384.892097 -384.891152 -384.936052  34.053 -1687.387389 -1697.456398 -1707.532310 -1568.657038
9274      gdb_9275                    OCC(O)CCC#N       3.74443    0.930770    0.785830   4.4246   65.27 -0.2726  0.0379  0.3104  1385.8509  0.140694 -401.007408 -400.998097 -400.997153 -401.042033  32.499 -1605.213203 -1614.479001 -1623.962544 -1492.934272
9275      gdb_9276                    CC(CO)CCC=O       5.90990    0.731280    0.682810   3.0643   72.83 -0.2491 -0.0200  0.2291  1610.6926  0.174007 -386.149556 -386.139409 -386.138465 -386.185651  34.771 -1842.673903 -1854.081390 -1865.343921 -1711.569076
9276      gdb_9277                    CC(CO)CNC=O       5.09904    0.884190    0.850400   3.3209   69.30 -0.2505  0.0327  0.2833  1367.3836  0.163995 -402.222543 -402.212698 -402.211754 -402.258321  33.892 -1739.869731 -1750.577545 -1761.247081 -1614.943357
9277      gdb_9278                    CC(CO)COC=N       6.61381    0.786050    0.736370   4.5461   71.15 -0.2601  0.0229  0.2829  1516.5343  0.163227 -402.190339 -402.180343 -402.179399 -402.226455  33.841 -1719.661432 -1730.274491 -1740.944027 -1594.947155
9278      gdb_9279                    CC(CO)COC=O       6.40169    0.818010    0.763760   5.0100   66.04 -0.2779  0.0087  0.2866  1438.2058  0.151140 -422.093923 -422.084241 -422.083297 -422.129667  32.744 -1671.430462 -1681.352007 -1691.428547 -1553.220317
9279      gdb_9280                    CC(CO)OCC=O       4.28046    0.925260    0.828640   1.9928   65.48 -0.2617 -0.0332  0.2284  1369.6810  0.150092 -422.069889 -422.060180 -422.059236 -422.105681  32.972 -1656.348911 -1666.253513 -1676.330053 -1538.168886
9280      gdb_9281                    CCC(C)CCC=O       5.28092    0.734960    0.682660   2.8927   80.25 -0.2470 -0.0177  0.2293  1681.5610  0.197503 -350.227528 -350.217169 -350.216225 -350.264017  36.013 -2027.935268 -2040.987455 -2053.435979 -1883.962741
9281      gdb_9282                    CCC(C)CNC=O       4.94022    0.885130    0.847920   3.6745   76.51 -0.2494  0.0336  0.2829  1430.9360  0.187564 -366.301205 -366.291196 -366.290251 -366.337153  35.091 -1925.564077 -1937.946712 -1949.801612 -1787.629441
9282      gdb_9283                    CCC(C)COC=O       6.25282    0.806340    0.754660   4.1233   73.27 -0.2765  0.0097  0.2862  1517.5597  0.174680 -386.173431 -386.163535 -386.162591 -386.209345  33.998 -1857.655681 -1869.220672 -1880.483203 -1726.437274
9283      gdb_9284                    CCC(C)OCC=O       3.38817    0.997110    0.807980   2.9513   72.80 -0.2550 -0.0266  0.2284  1425.9788  0.172982 -386.148049 -386.137880 -386.136936 -386.184325  34.704 -1841.728247 -1853.121928 -1864.384460 -1710.736999
9284      gdb_9285                    CCC(O)CCC=O       6.33784    0.730970    0.689800   3.2676   73.44 -0.2473 -0.0174  0.2299  1630.8574  0.173942 -386.156462 -386.146455 -386.145511 -386.192200  34.760 -1847.007481 -1858.502818 -1869.765349 -1715.678632
9285      gdb_9286                    CCC(O)CNC=O       5.12209    0.870490    0.785730   3.6429   70.02 -0.2473  0.0348  0.2821  1452.2613  0.164240 -402.230550 -402.220955 -402.220011 -402.265814  33.606 -1744.894196 -1755.758887 -1766.428422 -1619.645282
9286      gdb_9287                    CCC(O)COC=N       5.72245    0.909350    0.830460   4.6186   70.91 -0.2500  0.0324  0.2824  1398.4539  0.163532 -402.194991 -402.185386 -402.184442 -402.229926  33.681 -1722.580603 -1733.439019 -1744.108555 -1597.125239
9287      gdb_9288                    CCC(O)COC=O       5.87333    0.904900    0.827980   5.3228   66.16 -0.2712  0.0141  0.2853  1374.1952  0.151408 -422.099110 -422.089741 -422.088797 -422.133717  32.614 -1674.685352 -1684.803307 -1694.879846 -1555.761728
9288      gdb_9289                    COC(C)CCC=O       4.20399    0.868940    0.759010   3.4584   73.64 -0.2451 -0.0150  0.2301  1500.6811  0.173562 -386.146619 -386.136541 -386.135597 -386.182657  34.405 -1840.830909 -1852.281694 -1863.544225 -1709.690314
9289      gdb_9290                    COC(C)CNC=O       3.90603    1.032240    0.876730   3.9342   70.26 -0.2468  0.0366  0.2834  1330.7160  0.163729 -402.220914 -402.211168 -402.210224 -402.256543  33.393 -1738.847519 -1749.617456 -1760.286992 -1613.827646
9290      gdb_9291                    COC(C)COC=N       3.06739    1.280350    1.092990   3.9289   70.46 -0.2536  0.0334  0.2870  1171.3474  0.163234 -402.185892 -402.176225 -402.175281 -402.221145  33.232 -1716.870899 -1727.690409 -1738.359945 -1591.615083
9291      gdb_9292                    COC(C)COC=O       3.08973    1.282360    1.086150   4.7594   65.84 -0.2664  0.0158  0.2821  1151.2266  0.151017 -422.089784 -422.080308 -422.079364 -422.124809  32.232 -1668.833203 -1678.884014 -1688.960554 -1550.171878
9292      gdb_9293                    OCC(O)CCC=O       3.70826    0.874050    0.744510   2.9948   65.74 -0.2474 -0.0183  0.2291  1466.3784  0.150740 -422.076107 -422.066402 -422.065458 -422.111641  33.415 -1660.250762 -1670.157874 -1680.234414 -1541.908840
9293      gdb_9294                    OCC(O)CNC=O       5.46331    0.865290    0.781650   3.4243   62.70 -0.2543  0.0271  0.2814  1392.5381  0.141305 -438.151710 -438.142620 -438.141676 -438.186584  31.791 -1559.088154 -1568.492003 -1577.975547 -1446.709449
9294      gdb_9295                    OCC(O)COC=N       3.88060    0.984830    0.857850   3.7552   63.40 -0.2631  0.0167  0.2798  1317.4801  0.140392 -438.116638 -438.107393 -438.106449 -438.151891  31.963 -1537.080158 -1546.386744 -1555.870287 -1424.939280
9295      gdb_9296                    OCC(O)COC=O       6.04538    0.903790    0.825500   3.9538   58.89 -0.2763  0.0036  0.2799  1314.2111  0.128382 -458.019838 -458.010960 -458.010016 -458.054052  30.795 -1488.608225 -1497.256554 -1506.147102 -1382.552929
9296      gdb_9297                   COC=NC(C)C#C       3.45269    1.151260    0.912650   2.5478   74.45 -0.2495  0.0198  0.2693  1278.8912  0.138686 -363.820350 -363.810699 -363.809755 -363.855437  33.129 -1624.508477 -1633.561549 -1643.045093 -1512.775479
9297      gdb_9298                   COC=NC(C)C#N       3.53316    1.158860    0.923490   1.8828   69.63 -0.2674  0.0023  0.2697  1247.6632  0.128396 -379.928964 -379.919630 -379.918686 -379.963988  31.102 -1544.060568 -1552.423381 -1561.313928 -1438.665411
9298      gdb_9299                   CCN=CN(C)C=O       5.14013    0.959620    0.820980   2.9902   76.02 -0.2455 -0.0091  0.2364  1380.0783  0.152744 -381.153516 -381.144324 -381.143379 -381.187717  31.964 -1684.626349 -1694.855373 -1704.931285 -1565.343791
9299      gdb_9300                   COC=NC(C)C=O       5.59012    0.871310    0.807870   4.0685   69.88 -0.2407 -0.0206  0.2201  1407.8665  0.138469 -400.998252 -400.988631 -400.987687 -401.034016  32.001 -1599.467730 -1608.539000 -1618.022544 -1487.903533
9300      gdb_9301                    CCC(C)N=COC       3.21826    1.029600    0.832830   2.7310   80.46 -0.2473  0.0237  0.2711  1453.3284  0.185828 -366.267354 -366.256967 -366.256022 -366.303576  35.733 -1904.322270 -1916.467707 -1928.322607 -1766.559572
9301      gdb_9302                    COC=NC(C)CO       4.30233    0.914280    0.829410   4.4631   73.63 -0.2470  0.0112  0.2582  1433.3957  0.163033 -402.191520 -402.181619 -402.180675 -402.227360  33.848 -1720.402520 -1731.075193 -1741.744728 -1595.515051
9302      gdb_9303                   CCCN=C(C#N)N       5.86629    0.896070    0.838600   5.0998   74.26 -0.2566 -0.0387  0.2179  1374.0942  0.141318 -360.058962 -360.049657 -360.048713 -360.093400  32.618 -1613.364545 -1622.634108 -1632.117651 -1500.864104
9303      gdb_9304                 C(CO)N=C(C#N)N       4.17724    1.048620    0.870660   4.9368   67.19 -0.2605 -0.0488  0.2117  1256.4675  0.118150 -395.985185 -395.976389 -395.975445 -396.019193  30.873 -1430.735580 -1438.546812 -1446.844364 -1331.080248
9304      gdb_9305                   CCCN=C(C=O)N       6.14142    0.860660    0.815060   2.7728   74.35 -0.2427 -0.0595  0.1832  1423.7370  0.152398 -381.142295 -381.132911 -381.131966 -381.177096  32.988 -1677.585071 -1687.693613 -1697.769525 -1558.679018
9305      gdb_9306                 C(CO)N=C(C=O)N       5.15124    0.947470    0.827080   2.7775   67.22 -0.2524 -0.0699  0.1825  1322.1281  0.129140 -417.068763 -417.059835 -417.058891 -417.103017  31.335 -1495.109846 -1503.726800 -1512.617347 -1388.975484
9306      gdb_9307                    CCCN=C(C)OC       3.93469    0.948490    0.802550   0.6874   78.97 -0.2416  0.0349  0.2765  1490.2865  0.186253 -366.276991 -366.266595 -366.265651 -366.313666  35.608 -1910.369574 -1922.509363 -1934.364891 -1772.891138
9307      gdb_9308                    CC(=NCCO)OC       3.14657    1.207130    0.909670   2.6034   71.36 -0.2451  0.0209  0.2660  1278.5617  0.163347 -402.201889 -402.192090 -402.191146 -402.237629  33.751 -1726.909161 -1737.645840 -1748.315375 -1601.958941
9308      gdb_9309                   CCCCC(=O)C#C       6.26790    0.787850    0.712080   2.7088   76.10 -0.2627 -0.0546  0.2081  1569.0655  0.150476 -347.793789 -347.784177 -347.783232 -347.829043  33.352 -1756.445382 -1766.412107 -1776.488019 -1638.439804
9309      gdb_9310                   CCCCC(=O)C#N       6.28632    0.784850    0.709870   3.7555   70.75 -0.2952 -0.0840  0.2112  1545.7867  0.139890 -363.894458 -363.885156 -363.884211 -363.929494  31.545 -1671.011914 -1680.283987 -1689.766903 -1559.246913
9310      gdb_9311                   CCCNC(=N)C#N       5.96639    0.841760    0.748790   3.4501   73.33 -0.2498 -0.0386  0.2112  1480.1649  0.141660 -360.064587 -360.055180 -360.054236 -360.099818  32.061 -1616.894283 -1626.099840 -1635.583383 -1504.891456
9311      gdb_9312                   CCCNC(=O)C#C       5.98075    0.878110    0.821460   3.6301   73.82 -0.2547 -0.0235  0.2312  1408.5017  0.140170 -363.862524 -363.853073 -363.852129 -363.898380  32.669 -1650.973041 -1660.151616 -1669.635159 -1539.722598
9312      gdb_9313                   CCCOC(=O)C#C       6.20521    0.881580    0.783170   2.0815   69.67 -0.2774 -0.0394  0.2379  1425.1823  0.127698 -383.738228 -383.729098 -383.728153 -383.773038  31.225 -1585.247121 -1593.738573 -1602.628493 -1480.077868
9313      gdb_9314                   CCCOC(=O)C#N       6.19416    0.880040    0.781790   4.5681   64.42 -0.3146 -0.0674  0.2472  1401.8707  0.117176 -399.837793 -399.828970 -399.828026 -399.872478  29.397 -1499.120884 -1506.915800 -1515.213352 -1400.250565
9314      gdb_9315                   CCNCC(=O)C#N       6.66322    0.830610    0.751750   3.6574   69.20 -0.2428 -0.0890  0.1539  1456.9012  0.128513 -379.930544 -379.921431 -379.920487 -379.965259  30.761 -1545.052032 -1553.553524 -1562.444072 -1439.462975
9315      gdb_9316                   CCOCC(=O)C#C       6.55907    0.866180    0.776270   3.6456   70.08 -0.2653 -0.0571  0.2082  1429.9283  0.126378 -383.705188 -383.695853 -383.694908 -383.740130  31.628 -1564.514224 -1572.877036 -1581.766956 -1459.427802
9316      gdb_9317                   CCOCC(=O)C#N       6.57887    0.863560    0.774450   4.1617   64.92 -0.2845 -0.0868  0.1977  1406.2859  0.115667 -399.805021 -399.795961 -399.795016 -399.839824  29.910 -1478.556159 -1486.202356 -1494.499280 -1379.759887
9317      gdb_9318                   COCCC(=O)C#C       6.55012    0.828210    0.745460   1.7145   69.39 -0.2579 -0.0590  0.1989  1465.2561  0.126715 -383.705850 -383.696493 -383.695548 -383.740883  31.556 -1564.929635 -1573.278642 -1582.168562 -1459.900316
9318      gdb_9319                   COCCC(=O)C#N       6.57687    0.824560    0.742850   3.6240   64.09 -0.2719 -0.0888  0.1831  1442.8761  0.116086 -399.805727 -399.796673 -399.795728 -399.840569  29.765 -1478.999180 -1486.649142 -1494.946066 -1380.227381
9319      gdb_9320           [NH3+]CC[N-]C(=O)C#N       4.93343    1.189280    1.008950   8.1474   66.24 -0.2603 -0.0319  0.2284  1115.8548  0.119422 -395.991667 -395.983619 -395.982675 -396.024645  28.516 -1434.803094 -1443.083702 -1451.381254 -1334.501427
9320      gdb_9321                   C#CC(=O)CCCO       6.47681    0.786740    0.710720   4.0380   68.81 -0.2652 -0.0564  0.2088  1500.3671  0.126978 -383.713153 -383.703738 -383.702794 -383.748292  32.089 -1569.512333 -1577.824945 -1586.715492 -1464.549530
9321      gdb_9322                 C(CC(=O)C#N)CO       6.49471    0.784020    0.708710   4.2829   63.53 -0.2799 -0.0860  0.1939  1476.6082  0.116376 -399.813562 -399.804462 -399.803517 -399.848465  30.278 -1483.915713 -1491.536810 -1499.833734 -1385.182192
9322      gdb_9323                 C(CO)NC(=N)C#N       4.15381    1.057430    0.865190   4.3756   66.24 -0.2481 -0.0370  0.2110  1256.8987  0.118832 -395.987084 -395.978331 -395.977387 -396.021323  30.182 -1431.927220 -1439.765435 -1448.062986 -1332.416843
9323      gdb_9324                   C#CC(=O)NCCO       4.07159    1.071940    0.882620   3.9498   66.69 -0.2548 -0.0212  0.2336  1249.2938  0.117021 -399.784802 -399.775809 -399.774865 -399.819495  31.095 -1465.868554 -1473.556794 -1481.854346 -1367.003256
9324      gdb_9325                   C#CC(=O)OCCO       4.23045    1.091540    0.908300   1.8604   61.99 -0.2779 -0.0481  0.2297  1211.0984  0.104619 -419.659326 -419.650697 -419.649753 -419.693603  29.603 -1399.402173 -1406.430274 -1414.134830 -1307.013396
9325      gdb_9326                 C(COC(=O)C#N)O       4.26262    1.083470    0.904670   3.1141   56.86 -0.2932 -0.0758  0.2174  1192.7992  0.093980 -435.757916 -435.749560 -435.748616 -435.792118  27.856 -1312.664114 -1318.974345 -1326.085904 -1226.605647
9326      gdb_9327                   CCCCC(=O)C=O       7.61987    0.726180    0.673930   4.0192   69.91 -0.2474 -0.0916  0.1557  1636.0763  0.150108 -384.962446 -384.952798 -384.951854 -384.998209  32.424 -1725.603314 -1735.546822 -1745.623361 -1607.661115
9327      gdb_9328                   CCCNC(=N)C=O       7.42180    0.773730    0.711460   3.9088   72.70 -0.2363 -0.0666  0.1698  1563.3536  0.152338 -381.138174 -381.128649 -381.127704 -381.173603  32.599 -1674.999106 -1685.019170 -1695.095082 -1556.487129
9328      gdb_9329                   CCCNC(=O)C=O       6.64330    0.812930    0.771860   5.3688   68.51 -0.2482 -0.0711  0.1771  1471.8008  0.140022 -401.034130 -401.024744 -401.023800 -401.070025  31.609 -1621.981498 -1631.200233 -1640.683776 -1510.499504
9329      gdb_9330                   CCCOC(=O)C=O       4.76226    0.944870    0.800180   2.0500   63.35 -0.2643 -0.0834  0.1809  1389.9216  0.127646 -420.913192 -420.904034 -420.903090 -420.948629  30.249 -1558.362753 -1566.836007 -1575.726555 -1453.330924
9330      gdb_9331                   CCOCC(=O)C=O       5.15147    0.916120    0.789270   1.7421   63.91 -0.2536 -0.0973  0.1562  1399.5902  0.126331 -420.880868 -420.871589 -420.870644 -420.916039  30.667 -1538.079152 -1546.476478 -1555.366398 -1432.880406
9331      gdb_9332                   COCCC(=O)C=O       5.07722    0.875620    0.757330   1.2675   63.16 -0.2550 -0.0974  0.1575  1435.9807  0.126649 -420.881603 -420.872287 -420.871342 -420.917066  30.542 -1538.540371 -1546.914479 -1555.804399 -1433.524858
9332      gdb_9333                 C(CC(=O)C=O)CO       7.94241    0.724050    0.671770   5.0972   62.82 -0.2499 -0.0934  0.1565  1565.9473  0.126606 -420.881675 -420.872235 -420.871291 -420.917320  31.151 -1538.585552 -1546.881849 -1555.772396 -1433.684245
9333      gdb_9334                 C(CO)NC(=N)C=O       5.19802    0.933110    0.810590   4.7012   65.54 -0.2343 -0.0642  0.1700  1340.8980  0.129480 -417.060971 -417.052036 -417.051092 -417.095395  30.826 -1490.220296 -1498.832857 -1507.723404 -1384.192610
9334      gdb_9335                 C(CO)NC(=O)C=O       3.40343    1.190070    0.911550   2.8607   60.45 -0.2494 -0.0737  0.1757  1201.9121  0.117543 -436.965395 -436.956693 -436.955749 -436.999862  29.584 -1442.516434 -1450.386652 -1458.684204 -1343.253296
9335      gdb_9336                 C(COC(=O)C=O)O       3.52934    1.207700    0.942770   1.2593   55.81 -0.2727 -0.0918  0.1809  1164.7128  0.104596 -456.834334 -456.825696 -456.824752 -456.869093  28.619 -1372.545416 -1379.567241 -1387.271797 -1280.203074
9336      gdb_9337                    CCC(=O)CCCO       7.49008    0.699980    0.652970   3.7757   72.43 -0.2427 -0.0071  0.2356  1719.3704  0.173880 -386.163129 -386.152747 -386.151802 -386.200269  35.016 -1851.191083 -1862.451105 -1873.713009 -1720.742002
9337      gdb_9338                    CCC(=O)CCOC       7.68889    0.733340    0.683600   1.4617   72.92 -0.2453 -0.0100  0.2353  1680.1526  0.173579 -386.156382 -386.146039 -386.145095 -386.193304  34.518 -1846.957280 -1858.241774 -1869.504306 -1716.371402
9338      gdb_9339                    CCC(=O)NCCO       5.08871    0.895690    0.799630   3.6000   70.12 -0.2391  0.0389  0.2780  1449.1964  0.164253 -402.234600 -402.224743 -402.223799 -402.270849  33.868 -1747.435607 -1758.135891 -1768.805426 -1622.804790
9339      gdb_9340                    CCC(=O)OCCO       5.30389    0.911710    0.816010   1.7601   65.43 -0.2726  0.0118  0.2844  1412.4566  0.151590 -422.113795 -422.104185 -422.103240 -422.149942  32.581 -1683.900321 -1693.867047 -1703.942959 -1565.943062
9340      gdb_9341                    CCCCC(=O)CC       7.19162    0.702580    0.655450   2.4608   79.57 -0.2402 -0.0053  0.2349  1790.5537  0.197376 -350.243620 -350.233041 -350.232097 -350.280757  36.285 -2038.033143 -2050.947278 -2063.395802 -1894.467241
9341      gdb_9342                    CCCCC(=O)CO       7.49614    0.703710    0.656270   3.0251   72.48 -0.2660 -0.0231  0.2429  1717.4960  0.174361 -386.167046 -386.157054 -386.156110 -386.203497  34.390 -1853.649036 -1865.153786 -1876.416317 -1722.767601
9342      gdb_9343                    CCCCC(=O)NC       6.78636    0.726570    0.686880   3.3546   77.41 -0.2410  0.0384  0.2794  1711.3040  0.187290 -366.309320 -366.298908 -366.297964 -366.346193  35.442 -1930.656313 -1942.786062 -1954.641589 -1793.302123
9343      gdb_9344                    CCCCC(=O)OC       7.57177    0.734480    0.683630   1.5808   72.73 -0.2672  0.0196  0.2868  1683.1544  0.174853 -386.187331 -386.177241 -386.176296 -386.223653  34.078 -1866.378056 -1877.821310 -1889.083214 -1735.415673
9344      gdb_9345                    CCCNC(=O)CC       5.56659    0.796670    0.773410   3.3604   77.04 -0.2401  0.0376  0.2777  1592.9774  0.187334 -366.312176 -366.301848 -366.300904 -366.349604  35.457 -1932.448478 -1944.630938 -1956.486466 -1795.442556
9345      gdb_9346                    CCCNC(=O)CO       6.75951    0.773820    0.735280   4.4650   70.16 -0.2419  0.0299  0.2718  1571.1617  0.163447 -402.224308 -402.214065 -402.213120 -402.261645  34.357 -1740.977285 -1751.435350 -1762.104258 -1617.029197
9346      gdb_9347                    CCCNC(=O)NC       7.07655    0.774730    0.730640   3.6007   74.36 -0.2357  0.0669  0.3027  1613.0769  0.176166 -382.367050 -382.356659 -382.355715 -382.403903  35.188 -1818.278236 -1829.531982 -1840.794514 -1687.288870
9347      gdb_9348                    CCCNC(=O)OC       6.33792    0.834300    0.798940   2.2456   69.75 -0.2470  0.0645  0.3115  1496.5623  0.164195 -402.249257 -402.239277 -402.238333 -402.285702  33.523 -1756.633007 -1767.256107 -1777.925642 -1632.125181
9348      gdb_9349                    CCCOC(=O)CC       7.41522    0.776490    0.718460   1.8850   72.95 -0.2646  0.0217  0.2862  1632.1555  0.174663 -386.192464 -386.182350 -386.181406 -386.229117  34.197 -1869.599060 -1881.027253 -1892.289785 -1738.844382
9349      gdb_9350                    CCCOC(=O)CN       7.49615    0.772880    0.715590   1.9911   69.18 -0.2445  0.0177  0.2622  1601.0586  0.164024 -402.234447 -402.224370 -402.223426 -402.271205  33.692 -1747.339599 -1757.901830 -1768.571366 -1623.028183
9350      gdb_9351                    CCCOC(=O)CO       7.57886    0.775820    0.716290   3.1739   65.96 -0.2668  0.0201  0.2869  1571.1138  0.151002 -422.105532 -422.095625 -422.094681 -422.141718  32.977 -1678.715214 -1688.495570 -1698.572109 -1560.782428
9351      gdb_9352                    CCCOC(=O)NC       7.62721    0.796670    0.734530   2.4093   70.25 -0.2475  0.0684  0.3159  1578.1656  0.163924 -402.251177 -402.241039 -402.240095 -402.287717  33.665 -1757.837824 -1768.361778 -1779.031313 -1633.389612
9352      gdb_9353                    CCNCC(=O)OC       5.46975    0.908400    0.855590   1.5141   69.15 -0.2242  0.0151  0.2393  1409.6375  0.163927 -402.224593 -402.214763 -402.213819 -402.260391  33.261 -1741.156125 -1751.873351 -1762.542887 -1616.242301
9353      gdb_9354                    CCC(=O)COCC       7.29831    0.771000    0.713490   3.3362   73.56 -0.2426 -0.0077  0.2349  1638.5780  0.173216 -386.155105 -386.144790 -386.143846 -386.192045  34.589 -1846.155951 -1857.458015 -1868.720547 -1715.581368
9354      gdb_9355                    CCOCC(=O)CO       7.51963    0.768020    0.711350   4.6302   66.70 -0.2442 -0.0100  0.2342  1577.7295  0.149586 -422.067589 -422.057558 -422.056614 -422.103796  33.322 -1654.905640 -1664.608185 -1674.684724 -1536.986032
9355      gdb_9356                    CCOCC(=O)NC       3.09128    1.266740    1.093090   3.2399   69.00 -0.2327  0.0382  0.2709  1179.9166  0.163950 -402.225037 -402.215242 -402.214297 -402.260740  33.461 -1741.434739 -1752.173928 -1762.842836 -1616.461301
9356      gdb_9357                    CCOCC(=O)OC       7.71213    0.808810    0.745700   2.4503   66.62 -0.2608  0.0171  0.2779  1534.9037  0.150662 -422.098390 -422.088514 -422.087570 -422.134558  32.438 -1674.233545 -1684.033353 -1694.109893 -1556.289463
9357      gdb_9358                    CNC(=O)CCCO       7.02464    0.723970    0.685560   4.3527   70.19 -0.2431  0.0368  0.2799  1640.4988  0.163815 -402.228711 -402.218494 -402.217549 -402.265487  34.185 -1743.740207 -1754.214587 -1764.883495 -1619.440087
9358      gdb_9359                    CNC(=O)CCOC       7.52030    0.757140    0.709560   2.5996   70.66 -0.2435  0.0342  0.2778  1610.1742  0.163475 -402.222232 -402.212025 -402.211081 -402.259099  33.697 -1739.674576 -1750.155231 -1760.824767 -1615.431559
9359      gdb_9360                    CNC(=O)NCCO       5.51611    0.894610    0.792530   3.8853   67.14 -0.2343  0.0655  0.2997  1430.5370  0.153093 -418.289684 -418.279763 -418.278819 -418.325703  33.547 -1633.397142 -1643.168085 -1653.244624 -1514.999371
9360      gdb_9361                    CNC(=O)OCCO       5.33312    0.942260    0.843130   2.8296   62.69 -0.2564  0.0581  0.3145  1357.0122  0.140876 -438.172512 -438.162880 -438.161936 -438.208682  32.055 -1572.141596 -1581.205336 -1590.688879 -1460.576143
9361      gdb_9362                    COC(=O)CCCO       7.89773    0.731830    0.681050   2.8751   65.54 -0.2662  0.0179  0.2842  1612.8018  0.151366 -422.106730 -422.096838 -422.095894 -422.143015  32.810 -1679.466970 -1689.256738 -1699.333278 -1561.596307
9362      gdb_9363                    COC(=O)NCCO       5.24080    0.945460    0.844520   2.5404   62.93 -0.2463  0.0617  0.3080  1350.7915  0.140927 -438.171321 -438.161706 -438.160762 -438.207397  32.014 -1571.394233 -1580.468640 -1589.952184 -1459.769794
9363      gdb_9364                    COCCC(=O)CO       7.94919    0.730830    0.680620   2.8024   66.04 -0.2470 -0.0116  0.2354  1618.7786  0.149930 -422.069670 -422.059544 -422.058600 -422.106804  33.244 -1656.211487 -1665.854417 -1675.930957 -1538.873579
9364      gdb_9365                    COCCC(=O)OC       8.11940    0.768490    0.714550   0.6698   66.12 -0.2552  0.0151  0.2703  1573.9686  0.151052 -422.099801 -422.089942 -422.088998 -422.135959  32.309 -1675.118960 -1684.929436 -1695.005975 -1557.168604
9365      gdb_9366                  C(COC(=O)CN)O       5.32474    0.908440    0.813200   1.0122   61.71 -0.2510  0.0081  0.2591  1382.5172  0.140987 -438.155556 -438.146022 -438.145078 -438.191539  32.071 -1561.501553 -1570.626789 -1580.110333 -1449.818756
9366      gdb_9367                  C(CC(=O)CO)CO       7.66072    0.697280    0.651620   5.0421   65.63 -0.2442 -0.0086  0.2356  1655.8439  0.150256 -422.076368 -422.066272 -422.065328 -422.112923  33.728 -1660.414542 -1670.076298 -1680.152837 -1542.713306
9367      gdb_9368                  C(CO)NC(=O)CO       5.32317    0.894230    0.799810   4.9414   62.78 -0.2516  0.0251  0.2767  1385.6047  0.141104 -438.158793 -438.149493 -438.148548 -438.194060  32.008 -1563.532800 -1572.804873 -1582.287789 -1451.400707
9368      gdb_9369                  C(COC(=O)CO)O       5.54976    0.907990    0.815670   1.8398   58.41 -0.2752 -0.0028  0.2724  1351.0697  0.128418 -458.034662 -458.025533 -458.024589 -458.069788  30.961 -1497.910419 -1506.401243 -1515.291790 -1392.427411
9369      gdb_9370                    CCCOC(=NC)C       4.51929    0.898530    0.767300   0.7639   79.11 -0.2406  0.0377  0.2783  1553.2041  0.185884 -366.279245 -366.268677 -366.267733 -366.315975  35.794 -1911.783980 -1923.815837 -1935.671365 -1774.340056
9370      gdb_9371                    CC(=NC)OCCO       4.43732    0.990420    0.862410   2.2862   71.55 -0.2483  0.0287  0.2770  1368.5082  0.162821 -402.201197 -402.191094 -402.190149 -402.237535  34.176 -1726.474924 -1737.020841 -1747.689749 -1601.899955
9371      gdb_9372                    CC(CCCO)C#C       5.06250    0.774940    0.697220   1.2317   77.80 -0.2586  0.0569  0.3156  1597.6632  0.174259 -348.970958 -348.960789 -348.959845 -349.006497  35.967 -1867.277904 -1878.672212 -1889.934744 -1736.080205
9372      gdb_9373                    CC(CCCO)C#N       5.10646    0.774980    0.698090   3.6905   72.57 -0.2747  0.0377  0.3124  1567.7099  0.164095 -365.080055 -365.070245 -365.069301 -365.115440  33.848 -1787.133082 -1797.863486 -1808.533021 -1662.216120
9373      gdb_9374                    CC(NCCO)C#N       3.56101    1.046910    0.848720   4.3779   69.59 -0.2557  0.0203  0.2760  1328.1281  0.153346 -381.118927 -381.109700 -381.108755 -381.153522  32.569 -1662.921440 -1673.128502 -1683.204414 -1543.886121
9374      gdb_9375                    CC(OCCO)C#C       3.42467    1.130990    0.888330   2.2760   71.07 -0.2602  0.0311  0.2914  1290.2422  0.150637 -384.889731 -384.880181 -384.879237 -384.924827  33.850 -1679.973997 -1689.979001 -1700.055540 -1561.613250
9375      gdb_9376                    CC(OCCO)C#N       2.74640    1.690720    1.157790   3.1141   65.41 -0.2615  0.0144  0.2758  1044.7043  0.140227 -400.997799 -400.988621 -400.987676 -401.032018  32.096 -1599.183469 -1608.532725 -1618.015641 -1486.649770
9376      gdb_9377                    CCCCC(C)C#C       4.92337    0.776080    0.698590   0.7563   85.19 -0.2565  0.0588  0.3154  1668.2686  0.197662 -313.050976 -313.040598 -313.039654 -313.086670  37.248 -2053.823152 -2066.864044 -2079.312567 -1909.607778
9377      gdb_9378                    CCCCC(C)C#N       4.96542    0.775870    0.699240   4.1737   79.92 -0.3105  0.0394  0.3499  1638.6827  0.187514 -329.160252 -329.150234 -329.149290 -329.195805  35.127 -1973.790654 -1986.168269 -1998.023797 -1835.864176
9378      gdb_9379                    CCCCC(N)C#N       5.12550    0.779060    0.703350   4.8648   76.39 -0.2616  0.0249  0.2865  1608.9218  0.176515 -345.200422 -345.190539 -345.189595 -345.235729  34.727 -1850.393519 -1861.966668 -1873.229199 -1718.690048
9379      gdb_9380                    CCCCC(O)C#C       5.42522    0.777610    0.708170   1.3229   78.12 -0.2638  0.0339  0.2977  1614.2712  0.174102 -348.974399 -348.964301 -348.963357 -349.009772  35.952 -1869.437162 -1880.876024 -1892.138555 -1738.135297
9380      gdb_9381                    CCCCC(O)C#N       5.44239    0.776770    0.707540   3.5190   72.99 -0.3002  0.0129  0.3131  1587.1923  0.163815 -365.081091 -365.071363 -365.070419 -365.116299  33.886 -1787.783181 -1798.565041 -1809.234576 -1662.755150
9381      gdb_9382                    CCCNC(C)C#N       4.90910    0.817440    0.731040   4.4692   76.93 -0.2404  0.0309  0.2713  1569.9113  0.176047 -345.195347 -345.185465 -345.184521 -345.230665  34.572 -1847.208911 -1858.782687 -1870.045218 -1715.512342
9382      gdb_9383                    CCCOC(C)C#C       4.76036    0.860200    0.763210   1.2662   78.72 -0.2516  0.0413  0.2929  1533.7088  0.173350 -348.966476 -348.956277 -348.955333 -349.002579  35.712 -1864.465408 -1875.840892 -1887.103423 -1733.621624
9383      gdb_9384                    CCCOC(C)C#N       4.75998    0.861250    0.765050   4.6172   73.55 -0.2763  0.0204  0.2968  1505.8674  0.163082 -365.073471 -365.063628 -365.062684 -365.109244  33.687 -1783.001563 -1793.711259 -1804.380794 -1658.328074
9384      gdb_9385                    CCNCC(O)C#N       5.99053    0.834600    0.767390   5.8058   70.26 -0.2589  0.0211  0.2800  1466.6629  0.153292 -381.120729 -381.111481 -381.110537 -381.155341  32.352 -1664.052212 -1674.246095 -1684.322635 -1545.027559
9385      gdb_9386                    CCOCC(C)C#C       5.34707    0.856250    0.769840   1.0076   78.70 -0.2561  0.0571  0.3131  1508.4501  0.173754 -348.971059 -348.960948 -348.960003 -349.006507  35.536 -1867.341282 -1878.771986 -1890.033890 -1736.086480
9386      gdb_9387                    CCOCC(C)C#N       5.38957    0.856430    0.770900   3.9682   73.51 -0.2709  0.0369  0.3079  1479.1196  0.163523 -365.079495 -365.069729 -365.068785 -365.114809  33.468 -1786.781677 -1797.539691 -1808.209227 -1661.820162
9387      gdb_9388                    CCOCC(N)C#N       5.65590    0.861170    0.777380   4.7534   69.94 -0.2613  0.0238  0.2851  1448.1299  0.152714 -381.119954 -381.110365 -381.109421 -381.155001  32.931 -1663.565892 -1673.545795 -1683.622335 -1544.814206
9388      gdb_9389                    CCOCC(O)C#C       3.53120    1.036990    0.844450   1.8181   70.74 -0.2576  0.0305  0.2881  1367.6167  0.150039 -384.890027 -384.880096 -384.879152 -384.925557  34.347 -1680.159740 -1689.925663 -1700.002202 -1562.071331
9389      gdb_9390                    CCOCC(O)C#N       3.29954    1.122540    0.939210   4.0177   65.36 -0.2725  0.0096  0.2821  1257.2296  0.139926 -400.994113 -400.984635 -400.983691 -401.029602  32.266 -1596.870470 -1606.031474 -1615.515018 -1485.133708
9390      gdb_9391                    COCCC(C)C#C       5.08028    0.816050    0.730060   1.4799   78.58 -0.2545  0.0557  0.3102  1563.6496  0.173895 -348.962994 -348.952857 -348.951913 -348.998540  35.449 -1862.280422 -1873.694811 -1884.957342 -1731.087115
9391      gdb_9392                    COCCC(C)C#N       5.12991    0.815590    0.730720   4.7794   73.33 -0.2658  0.0360  0.3018  1534.7604  0.163724 -365.071687 -365.061909 -365.060965 -365.107077  33.339 -1781.882087 -1792.632571 -1803.302106 -1656.968262
9392      gdb_9393                    COCCC(N)C#N       5.46422    0.813910    0.735270   3.5889   70.03 -0.2586  0.0258  0.2844  1508.3585  0.152964 -381.115550 -381.105915 -381.104970 -381.150753  32.834 -1660.802342 -1670.753380 -1680.829292 -1542.148548
9393      gdb_9394                    COCCC(O)C#C       5.60873    0.817150    0.739920   0.3963   71.41 -0.2530  0.0304  0.2834  1510.8823  0.150320 -384.886604 -384.876731 -384.875787 -384.921892  34.171 -1678.011777 -1687.814095 -1697.890634 -1559.771511
9394      gdb_9395                    COCCC(O)C#N       5.63369    0.816080    0.739310   3.7689   66.33 -0.2658  0.0091  0.2749  1484.3179  0.140041 -400.992632 -400.983142 -400.982198 -401.027698  32.098 -1595.941130 -1605.094603 -1614.578147 -1483.938931
9395      gdb_9396                    NC(CCCO)C#N       5.27635    0.778290    0.702280   4.6423   69.09 -0.2630  0.0238  0.2868  1538.0907  0.153103 -381.120277 -381.110612 -381.109668 -381.155395  33.443 -1663.768577 -1673.700790 -1683.777329 -1545.061445
9396      gdb_9397                    OCCCC(O)C#C       5.58237    0.775860    0.706540   2.6366   70.75 -0.2646  0.0325  0.2970  1545.1008  0.150644 -384.894075 -384.884171 -384.883227 -384.929352  34.688 -1682.699896 -1692.482762 -1702.559301 -1564.452728
9397      gdb_9398                    OCCCC(O)C#N       5.59981    0.775430    0.706140   3.6196   65.66 -0.2752  0.0113  0.2865  1517.4927  0.140351 -401.000553 -400.991022 -400.990078 -401.035650  32.619 -1600.911628 -1610.039374 -1619.522918 -1488.928882
9398      gdb_9399                    CC(CCCO)C=O       4.71628    0.752540    0.682310   2.8374   72.82 -0.2460 -0.0191  0.2269  1622.4382  0.174089 -386.148748 -386.138482 -386.137538 -386.185307  34.845 -1842.166876 -1853.499689 -1864.762220 -1711.353212
9399      gdb_9400                    CC(OCCO)C=O       4.24488    0.979290    0.827090   2.0866   65.61 -0.2614 -0.0344  0.2271  1351.3997  0.150341 -422.071196 -422.061572 -422.060628 -422.106763  32.885 -1657.169065 -1667.127006 -1677.203545 -1538.847851
9400      gdb_9401                    CCCCC(C)C=O       4.58035    0.754780    0.684510   2.8303   80.19 -0.2441 -0.0173  0.2267  1693.4136  0.197533 -350.228897 -350.218428 -350.217484 -350.265575  36.114 -2028.794328 -2041.777489 -2054.226013 -1884.940400
9401      gdb_9402                    CCCCC(O)C=O       6.35697    0.739420    0.695380   2.2294   73.42 -0.2721 -0.0363  0.2358  1635.7153  0.174455 -386.159165 -386.149402 -386.148458 -386.194476  34.192 -1848.703637 -1860.352087 -1871.614618 -1717.106842
9402      gdb_9403                    CCCCN(C)C=O       5.16351    0.771900    0.731560   3.9777   77.56 -0.2386  0.0335  0.2721  1612.0582  0.187483 -366.297340 -366.287264 -366.286320 -366.333352  34.609 -1923.138755 -1935.479347 -1947.334875 -1785.244280
9403      gdb_9404                    CCCOC(C)C=O       5.86379    0.788350    0.722960   2.8999   73.00 -0.2529 -0.0261  0.2267  1585.7926  0.173200 -386.148934 -386.138739 -386.137795 -386.185145  34.625 -1842.283593 -1853.660958 -1864.923490 -1711.251556
9404      gdb_9405                    CCOCC(C)C=O       4.39509    0.907460    0.788290   1.8012   73.14 -0.2522 -0.0218  0.2303  1472.0668  0.173655 -386.149829 -386.139763 -386.138818 -386.185644  34.297 -1842.845213 -1854.303528 -1865.565432 -1711.564683
9405      gdb_9406                    CCOCC(O)C=O       4.81424    0.931690    0.820530   2.6655   65.69 -0.2603 -0.0357  0.2246  1386.7689  0.150764 -422.074111 -422.064656 -422.063712 -422.109556  32.482 -1658.998254 -1669.062243 -1679.138783 -1540.600483
9406      gdb_9407                    CN(CCCO)C=O       5.36838    0.768600    0.728510   4.6006   70.37 -0.2409  0.0321  0.2729  1544.6220  0.163992 -402.216428 -402.206547 -402.205602 -402.252363  33.347 -1736.032514 -1746.717737 -1757.386645 -1611.204659
9407      gdb_9408                    COCCC(C)C=O       4.80324    0.787280    0.712480   3.1537   73.53 -0.2476 -0.0203  0.2272  1591.7290  0.173709 -386.141080 -386.130818 -386.129874 -386.177792  34.344 -1837.355137 -1848.690460 -1859.952991 -1706.637482
9408      gdb_9409                    COCCC(O)C=O       6.70143    0.773490    0.724900   1.9309   66.75 -0.2565 -0.0393  0.2172  1531.4243  0.150700 -422.071549 -422.062034 -422.061090 -422.106682  32.405 -1657.390576 -1667.416915 -1677.493454 -1538.797023
9409      gdb_9410                    CN(CCOC)C=O       3.21035    1.183080    1.014210   4.5709   70.25 -0.2367  0.0363  0.2731  1230.0360  0.163730 -402.209971 -402.200249 -402.199305 -402.245678  32.736 -1731.980688 -1742.765685 -1753.435221 -1607.009761
9410      gdb_9411                    OCCCC(O)C=O       6.59471    0.736050    0.692680   2.9785   66.02 -0.2674 -0.0382  0.2292  1566.3752  0.151015 -422.078619 -422.069064 -422.068120 -422.113786  32.921 -1661.827065 -1671.828303 -1681.904843 -1543.254847
9411      gdb_9412                     CC(CO)CCCO       5.83791    0.680280    0.638300   2.6318   75.34 -0.2622  0.0769  0.3391  1754.1957  0.197979 -387.335260 -387.324546 -387.323601 -387.371631  37.297 -1958.862215 -1971.691009 -1984.138905 -1814.559618
9412      gdb_9413                     CC(CO)OCCO       3.30219    1.058400    0.996770   2.3461   68.18 -0.2606  0.0638  0.3244  1278.9346  0.175094 -423.261386 -423.251513 -423.250569 -423.296961  34.869 -1776.172382 -1787.751178 -1799.013710 -1644.485226
9413      gdb_9414                     CCC(C)CCCO       5.53372    0.680350    0.637750   1.3466   82.54 -0.2614  0.0813  0.3427  1826.2090  0.221455 -351.413174 -351.402237 -351.401293 -351.449833  38.544 -2144.087184 -2158.553776 -2172.188292 -1986.850371
9414      gdb_9415                     CCC(C)CCOC       5.60517    0.713270    0.666100   0.9714   83.28 -0.2493  0.0828  0.3320  1788.4206  0.221134 -351.405818 -351.394926 -351.393981 -351.442446  38.018 -2139.471228 -2153.966058 -2167.599946 -1982.214962
9415      gdb_9416                     CCC(C)OCCO       2.70523    1.223270    0.897130   2.2701   75.62 -0.2585  0.0732  0.3317  1350.0523  0.197760 -387.339731 -387.329286 -387.328342 -387.376496  36.683 -1961.667808 -1974.665401 -1987.113925 -1817.612449
9416      gdb_9417                     CCC(O)CCCO       6.28659    0.686480    0.648150   2.7163   75.55 -0.2605  0.0706  0.3311  1766.2465  0.197911 -387.341528 -387.330912 -387.329967 -387.377618  37.316 -1962.795441 -1975.685731 -1988.133627 -1818.316514
9417      gdb_9418                     CCC(O)CCOC       6.40451    0.719280    0.677120   0.4214   76.19 -0.2484  0.0702  0.3186  1728.4387  0.197619 -387.334657 -387.324083 -387.323139 -387.370710  36.794 -1958.483827 -1971.400472 -1983.848996 -1813.981682
9418      gdb_9419                     CCCCC(C)CC       5.36778    0.682480    0.640090   0.0608   89.83 -0.2945  0.0855  0.3799  1899.8713  0.244870 -315.493050 -315.481905 -315.480961 -315.529855  39.816 -2330.543326 -2346.657129 -2361.477637 -2160.283191
9419      gdb_9420                     CCCCC(C)CO       5.65526    0.682690    0.640850   1.3384   82.60 -0.2624  0.0787  0.3410  1827.3067  0.221402 -351.415262 -351.404340 -351.403396 -351.451798  38.567 -2145.397423 -2159.873428 -2173.507943 -1988.083426
9420      gdb_9421                     CCCCC(C)OC       3.76117    0.837740    0.719550   1.0314   83.09 -0.2475  0.0865  0.3340  1682.3476  0.220940 -351.411601 -351.400711 -351.399767 -351.448161  38.209 -2143.100112 -2157.596198 -2171.230713 -1985.801176
9421      gdb_9422                     CCCCC(O)CC       6.07690    0.689250    0.650710   1.4057   82.79 -0.2607  0.0722  0.3330  1838.2787  0.221361 -351.421731 -351.410913 -351.409969 -351.457958  38.577 -2149.456778 -2163.998044 -2177.632560 -1991.948882
9422      gdb_9423                     CCCCC(O)CO       6.38832    0.688870    0.649910   2.4036   75.31 -0.2550  0.0620  0.3171  1767.6111  0.198638 -387.345107 -387.334858 -387.333914 -387.380763  36.631 -1965.041296 -1978.161882 -1990.610405 -1820.290030
9423      gdb_9424                     CCCOC(C)CC       3.29253    0.935760    0.773720   0.8826   83.09 -0.2460  0.0879  0.3338  1592.9635  0.220823 -351.416749 -351.405870 -351.404926 -351.453380  38.319 -2146.330529 -2160.833517 -2174.468032 -1989.076146
9424      gdb_9425                     CCCOC(C)CO       4.13242    0.876280    0.791580   2.2660   75.76 -0.2527  0.0820  0.3347  1535.6074  0.197980 -387.339518 -387.329095 -387.328151 -387.375745  36.549 -1961.534148 -1974.545547 -1986.994071 -1817.141190
9425      gdb_9426                     CCOCC(C)CC       5.66694    0.754120    0.704600   0.8886   83.46 -0.2486  0.0866  0.3352  1723.9796  0.220987 -351.413403 -351.402553 -351.401608 -351.449853  38.112 -2144.230883 -2158.752069 -2172.385957 -1986.862921
9426      gdb_9427                     CCOCC(C)CO       5.87290    0.755090    0.706100   2.1726   76.27 -0.2495  0.0763  0.3259  1654.8676  0.197417 -387.334319 -387.323633 -387.322689 -387.370634  36.907 -1958.271729 -1971.118093 -1983.566617 -1813.933991
9427      gdb_9428                     CCOCC(C)OC       5.73086    0.789560    0.734310   0.2702   76.74 -0.2485  0.0896  0.3381  1627.5292  0.196931 -387.328870 -387.318164 -387.317220 -387.365469  36.580 -1954.852432 -1967.686246 -1980.134770 -1810.692907
9428      gdb_9429                     CCOCC(O)CC       3.83903    0.880000    0.751620   1.8058   76.10 -0.2547  0.0735  0.3283  1582.1776  0.197402 -387.339204 -387.328603 -387.327659 -387.375423  36.962 -1961.337110 -1974.236813 -1986.685336 -1816.939132
9429      gdb_9430                     CCOCC(O)CO       6.68650    0.772550    0.721490   3.2363   69.04 -0.2577  0.0739  0.3317  1583.9745  0.174869 -423.265024 -423.255015 -423.254071 -423.300549  34.966 -1778.455260 -1789.948715 -1801.211246 -1646.736728
9430      gdb_9431                     COC(C)CCCO       3.84072    0.835910    0.718470   1.3809   75.88 -0.2484  0.0819  0.3303  1613.3507  0.197517 -387.331523 -387.320848 -387.319903 -387.367909  36.941 -1956.517214 -1969.370481 -1981.818377 -1812.224029
9431      gdb_9432                     COCCC(C)CO       5.92060    0.713290    0.667100   0.3832   76.07 -0.2502  0.0765  0.3267  1716.7557  0.197673 -387.328088 -387.317423 -387.316479 -387.364385  36.772 -1954.361720 -1967.221262 -1979.669786 -1810.012687
9432      gdb_9433                     COCCC(C)OC       3.97457    0.873590    0.748390   1.5831   76.49 -0.2440  0.0835  0.3275  1581.1855  0.197189 -387.324327 -387.313678 -387.312734 -387.360732  36.425 -1952.001659 -1964.871241 -1977.319765 -1807.720397
9433      gdb_9434                     COCCC(O)CO       6.75264    0.718610    0.676540   2.0855   68.81 -0.2549  0.0601  0.3150  1658.6386  0.174851 -423.257814 -423.247795 -423.246851 -423.293353  34.864 -1773.930920 -1785.418100 -1796.680631 -1642.221173
9434      gdb_9435                     OCCCC(O)CO       6.61925    0.686080    0.647200   3.2654   68.12 -0.2567  0.0605  0.3173  1695.6290  0.175160 -423.264801 -423.254747 -423.253803 -423.300335  35.378 -1778.315325 -1789.780542 -1801.043074 -1646.602441
9435      gdb_9436                 CC1(CCC1=O)C#C       2.67642    1.756070    1.726420   2.5077   71.38 -0.2374 -0.0274  0.2099   894.1166  0.127688 -346.581645 -346.573217 -346.572273 -346.614656  30.821 -1623.665732 -1632.598323 -1641.488870 -1517.623614
9436      gdb_9437                 CC1(CCC1=O)C#N       2.70648    1.770050    1.724760   4.4071   66.14 -0.2638 -0.0478  0.2160   872.1758  0.117447 -362.688278 -362.680217 -362.679273 -362.721135  28.682 -1541.974728 -1550.248434 -1558.545986 -1442.213347
9437      gdb_9438                 CC1(CNC1=O)C#C       2.84296    1.781280    1.663500   3.5279   68.16 -0.2434  0.0220  0.2654   875.4331  0.117317 -362.651403 -362.643203 -362.642258 -362.683802  29.913 -1518.835334 -1527.021816 -1535.318740 -1418.786554
9438      gdb_9439                 CC1(CNC1=O)C#N       2.85621    1.790440    1.684710   5.4603   62.96 -0.2706  0.0011  0.2716   851.4939  0.107078 -378.757527 -378.749689 -378.748745 -378.789736  27.799 -1436.824928 -1444.349388 -1452.053943 -1343.034295
9439      gdb_9440                 CC1(COC1=N)C#C       2.90546    1.765850    1.663380   2.3103   68.11 -0.2664  0.0151  0.2815   876.2656  0.117301 -362.625750 -362.617777 -362.616833 -362.657910  29.362 -1502.737845 -1511.066772 -1519.364324 -1402.539091
9440      gdb_9441                 CC1(COC1=N)C#N       2.91095    1.782060    1.685690   4.1626   63.05 -0.2880 -0.0058  0.2822   851.5036  0.106975 -378.731102 -378.723471 -378.722527 -378.763101  27.311 -1420.243002 -1427.897357 -1435.601913 -1326.320593
9441      gdb_9442                 CC1(COC1=O)C#C       2.92377    1.772040    1.668650   3.7505   63.34 -0.2655 -0.0022  0.2633   858.8740  0.105378 -382.530408 -382.522583 -382.521638 -382.562496  28.297 -1455.180821 -1462.714066 -1470.417994 -1361.674450
9442      gdb_9443                 CC1(COC1=O)C#N       2.94213    1.780370    1.686440   4.4820   58.37 -0.2968 -0.0240  0.2728   835.4787  0.095054 -398.634375 -398.626907 -398.625962 -398.666268  26.247 -1371.816878 -1378.684964 -1385.795896 -1284.565516
9443      gdb_9444                 CC1(NCC1=O)C#C       2.72758    1.778500    1.745670   2.2575   68.24 -0.2425 -0.0336  0.2089   871.0353  0.116444 -362.620541 -362.612335 -362.611391 -362.652995  30.009 -1499.469151 -1507.651868 -1515.949420 -1399.454884
9444      gdb_9445                 CC1(NCC1=O)C#N       2.74705    1.788150    1.762470   3.2520   63.04 -0.2684 -0.0542  0.2142   848.0490  0.106056 -378.725642 -378.717774 -378.716830 -378.757929  27.988 -1416.816803 -1424.322438 -1432.026994 -1323.075116
9445      gdb_9446                 CC1(OCC1=O)C#C       2.80732    1.813850    1.698480   0.7916   64.68 -0.2538 -0.0400  0.2138   857.5205  0.103561 -382.499376 -382.491272 -382.490328 -382.531854  29.138 -1435.707962 -1443.066132 -1450.770688 -1342.446319
9446      gdb_9447                 CC1(OCC1=O)C#N       2.82301    1.820690    1.717790   3.6478   59.47 -0.2828 -0.0615  0.2213   834.7123  0.093181 -398.602885 -398.595124 -398.594180 -398.635172  27.135 -1352.056619 -1358.740845 -1365.852405 -1265.052496
9447      gdb_9448                 NC1(CNC1=N)C#N       2.85006    1.804720    1.731650   5.6395   64.07 -0.2530 -0.0011  0.2519   841.8208  0.108050 -374.891639 -374.883782 -374.882838 -374.923725  28.431 -1360.106305 -1367.618215 -1375.322770 -1265.878298
9448      gdb_9449                 NC1(CNC1=O)C#C       2.85767    1.804210    1.681320   2.5517   64.67 -0.2299  0.0110  0.2410   852.1563  0.106300 -378.692829 -378.684683 -378.683739 -378.725231  29.531 -1396.226350 -1403.557538 -1411.262093 -1302.556827
9449      gdb_9450                 NC1(COC1=N)C#C       2.91457    1.788890    1.690690   1.1578   64.69 -0.2532  0.0035  0.2567   851.9398  0.106289 -378.667638 -378.659730 -378.658786 -378.699783  28.975 -1380.418771 -1387.899306 -1395.603861 -1286.587978
9450      gdb_9451                 NC1(COC1=N)C#N       2.92863    1.805650    1.707210   3.9262   59.69 -0.2751 -0.0183  0.2567   828.1418  0.095886 -394.771609 -394.764052 -394.763108 -394.803559  26.969 -1297.057338 -1303.868948 -1310.980508 -1209.481554
9451      gdb_9452                 NC1(COC1=O)C#C       2.93109    1.799640    1.687960   2.6800   59.97 -0.2507 -0.0128  0.2379   835.2427  0.094382 -398.571638 -398.563907 -398.562963 -398.603673  27.899 -1332.448846 -1339.151897 -1346.263456 -1245.286590
9452      gdb_9453                 NC1(COC1=O)C#N       2.95465    1.806990    1.702630   3.8690   55.05 -0.2742 -0.0355  0.2388   812.7986  0.083930 -414.674200 -414.666794 -414.665850 -414.706065  25.941 -1248.203252 -1254.221064 -1260.739627 -1167.311695
9453      gdb_9454                 OC1(CCC1=O)C#C       2.76953    1.776780    1.733890   1.9704   64.35 -0.2377 -0.0374  0.2003   854.3078  0.104011 -382.503458 -382.495297 -382.494352 -382.536069  29.576 -1438.269453 -1445.591856 -1453.295784 -1345.091269
9454      gdb_9455                 OC1(CCC1=O)C#N       2.80476    1.795900    1.739470   3.2816   59.10 -0.2662 -0.0601  0.2061   830.5668  0.093526 -398.607824 -398.599970 -398.599026 -398.640428  27.575 -1355.155886 -1361.781754 -1368.893313 -1268.350684
9455      gdb_9456                 OC1(CNC1=N)C#C       2.92514    1.802630    1.691060   2.4380   65.57 -0.2419  0.0115  0.2534   849.5562  0.105695 -378.666226 -378.658194 -378.657250 -378.698386  29.606 -1379.532728 -1386.935452 -1394.640008 -1285.711348
9456      gdb_9457                 OC1(CNC1=N)C#N       2.93586    1.820970    1.714530   5.3542   60.48 -0.2608 -0.0093  0.2515   824.4035  0.095346 -394.771352 -394.763702 -394.762758 -394.803276  27.553 -1296.896068 -1303.649320 -1310.760879 -1209.303969
9457      gdb_9458                 OC1(CNC1=O)C#C       2.93785    1.810490    1.666450   2.5121   61.09 -0.2446  0.0026  0.2472   836.6104  0.093604 -398.572233 -398.564276 -398.563332 -398.604468  28.651 -1332.822213 -1339.383448 -1346.495007 -1245.785460
9458      gdb_9459                 OC1(COC1=N)C#C       2.99480    1.804010    1.668040   1.3948   61.14 -0.2723 -0.0054  0.2669   836.4222  0.093542 -398.546925 -398.539182 -398.538238 -398.578960  28.125 -1316.941216 -1323.636737 -1330.748296 -1229.778961
9459      gdb_9460                 OC1(COC1=N)C#N       3.00526    1.816000    1.693790   3.0663   56.17 -0.2958 -0.0280  0.2678   811.8612  0.083088 -414.649984 -414.642585 -414.641640 -414.681834  26.150 -1233.007494 -1239.029698 -1245.547634 -1152.106524
9460      gdb_9461                 OC1(COC1=O)C#C       3.00848    1.808620    1.667510   3.2860   56.47 -0.2664 -0.0212  0.2452   820.5781  0.081555 -418.450148 -418.442539 -418.441595 -418.482133  27.099 -1268.483716 -1274.374770 -1280.893334 -1188.027649
9461      gdb_9462                 OC1(COC1=O)C#N       3.03408    1.812960    1.685220   2.9200   51.59 -0.2951 -0.0452  0.2499   797.8837  0.071100 -434.551438 -434.544189 -434.543245 -434.583202  25.118 -1183.439931 -1188.667708 -1194.593276 -1109.222559
9462      gdb_9463                 CC1(CCC1=O)C=O       2.60713    1.908130    1.693960   2.2023   66.31 -0.2476 -0.0505  0.1971   872.2159  0.127885 -383.763410 -383.755101 -383.754156 -383.796431  29.481 -1601.049053 -1610.055690 -1618.945610 -1494.757186
9463      gdb_9464                 CC1(CNC1=O)C=O       2.72964    1.807850    1.730740   3.2040   62.72 -0.2518 -0.0369  0.2150   857.6110  0.117398 -399.831801 -399.823597 -399.822652 -399.864678  28.701 -1495.360850 -1503.544194 -1511.841118 -1395.355995
9464      gdb_9465                 CC1(COC1=N)C=O       2.79510    1.801310    1.715670   2.3524   62.86 -0.2642 -0.0414  0.2228   859.5138  0.117382 -399.806723 -399.798749 -399.797805 -399.839372  28.151 -1479.624179 -1487.951851 -1496.249402 -1379.476253
9465      gdb_9466                 CC1(COC1=O)C=O       2.81600    1.806320    1.713490   3.5407   58.17 -0.2708 -0.0525  0.2182   843.0657  0.105407 -419.710333 -419.702502 -419.701558 -419.742900  27.115 -1431.409525 -1438.938378 -1446.642933 -1337.947707
9466      gdb_9467                 CC1(NCC1=O)C=O       2.71034    1.884170    1.716200   0.9411   62.99 -0.2518 -0.0589  0.1929   851.8872  0.116750 -399.803541 -399.795471 -399.794526 -399.836152  28.581 -1477.627445 -1485.894876 -1494.191800 -1377.455674
9467      gdb_9468                 CC1(OCC1=O)C=O       2.94247    1.823010    1.600600   2.6361   59.60 -0.2577 -0.0646  0.1930   854.5709  0.103481 -419.679555 -419.671461 -419.670517 -419.712400  28.052 -1412.096053 -1419.459871 -1427.164426 -1318.808682
9468      gdb_9469                 OC1(CCC1=O)C=O       3.14004    1.738990    1.567080   3.5949   60.21 -0.2480 -0.0608  0.1872   859.6294  0.104742 -419.687744 -419.680128 -419.679184 -419.719822  27.694 -1417.234724 -1424.898491 -1432.603047 -1323.466054
9469      gdb_9470                 OC1(CNC1=N)C=O       3.21549    1.767420    1.579180   4.3274   60.90 -0.2498 -0.0447  0.2051   850.1613  0.106358 -415.850581 -415.843014 -415.842069 -415.882429  27.781 -1358.541297 -1366.235185 -1373.939113 -1264.268110
9470      gdb_9471                 OC1(CNC1=O)C=O       3.25995    1.753100    1.565260   4.3324   56.68 -0.2542 -0.0526  0.2016   837.2513  0.094379 -435.756960 -435.749508 -435.748564 -435.788835  26.748 -1312.064216 -1318.941714 -1326.053274 -1224.545535
9471      gdb_9472                 OC1(COC1=N)C=O       3.32332    1.747770    1.572460   2.7370   56.47 -0.2777 -0.0580  0.2197   836.0531  0.094142 -435.731087 -435.723769 -435.722825 -435.762882  26.367 -1295.828675 -1302.790260 -1309.901820 -1208.259794
9472      gdb_9473                 OC1(COC1=O)C=O       3.36339    1.737840    1.574600   3.3609   51.93 -0.2787 -0.0694  0.2093   820.5579  0.082255 -455.634308 -455.627177 -455.626233 -455.665966  25.266 -1247.369920 -1253.560297 -1260.078860 -1166.452635
9473      gdb_9474                  CC1(CCC1O)C#C       2.87438    1.659680    1.505600   1.7183   73.86 -0.2437  0.0505  0.2941   953.6573  0.151875 -347.761754 -347.753144 -347.752200 -347.794182  32.958 -1736.343131 -1746.938620 -1757.015160 -1616.564213
9474      gdb_9475                  CC1(CCC1O)C#N       2.87766    1.675470    1.520370   4.8579   68.47 -0.2755  0.0307  0.3062   928.1148  0.141737 -363.870275 -363.862035 -363.861091 -363.902528  30.784 -1655.836864 -1665.775351 -1675.258895 -1542.325506
9475      gdb_9476                  CC1(NCC1N)C#N       3.02543    1.741020    1.532970   3.8128   68.82 -0.2499  0.0249  0.2748   911.9977  0.142848 -360.028316 -360.019904 -360.018960 -360.060909  30.996 -1594.133904 -1603.963832 -1613.447376 -1480.475709
9476      gdb_9477                  CC1(NCC1O)C#N       3.08574    1.753490    1.533200   3.1415   65.21 -0.2581  0.0187  0.2768   889.8453  0.130296 -379.908957 -379.900792 -379.899848 -379.941344  29.984 -1531.505996 -1540.602366 -1549.492913 -1424.456098
9477      gdb_9478                  CC1(OCC1N)C#N       2.96238    1.686970    1.572310   5.2453   65.11 -0.2585  0.0089  0.2673   905.0168  0.129843 -379.908068 -379.899643 -379.898699 -379.940973  30.330 -1530.948140 -1539.881358 -1548.771906 -1424.223292
9478      gdb_9479                  CC1(OCC1O)C#C       3.06311    1.660800    1.557370   2.3499   66.86 -0.2495  0.0244  0.2739   909.2255  0.127608 -383.682148 -383.673623 -383.672679 -383.715115  31.325 -1550.056417 -1558.927511 -1567.818059 -1443.730664
9479      gdb_9480                  CC1(OCC1O)C#N       3.06976    1.679400    1.573160   3.7053   61.66 -0.2762  0.0046  0.2808   883.6961  0.117255 -399.788560 -399.780359 -399.779415 -399.821392  29.297 -1468.226733 -1476.411960 -1484.709512 -1368.193641
9480      gdb_9481                  CC1CCC1(C)C#C       2.77820    1.652940    1.487320   0.7034   81.04 -0.2505  0.0530  0.3035  1000.0329  0.175335 -311.835494 -311.826598 -311.825653 -311.868160  34.215 -1918.948877 -1931.142632 -1942.404536 -1786.204369
9481      gdb_9482                  CC1CCC1(C)C#N       2.77874    1.668900    1.502520   4.1364   75.53 -0.2970  0.0336  0.3305   974.2332  0.165246 -327.944769 -327.936251 -327.935307 -327.977250  32.028 -1838.915752 -1850.457525 -1861.127061 -1712.432528
9482      gdb_9483                  CC1CCC1(N)C#N       2.85800    1.686880    1.505500   4.4750   72.19 -0.2556  0.0284  0.2840   951.4420  0.154040 -343.985744 -343.977260 -343.976315 -344.018271  31.726 -1716.023762 -1726.697690 -1736.773602 -1595.946777
9483      gdb_9484                  CC1CCC1(O)C#C       2.94646    1.691320    1.484810   1.0306   74.23 -0.2545  0.0366  0.2910   957.6928  0.151450 -347.761430 -347.752705 -347.751761 -347.794084  33.079 -1736.139818 -1746.663144 -1756.739683 -1616.502717
9484      gdb_9485                  CC1CCC1(O)C#N       2.94147    1.707730    1.499250   3.4074   68.88 -0.2899  0.0172  0.3072   932.5554  0.141208 -363.868480 -363.860132 -363.859188 -363.900939  30.965 -1654.710485 -1664.581202 -1674.064745 -1541.328394
9485      gdb_9486                  CC1CNC1(C)C#N       3.01034    1.719180    1.514790   3.1608   72.10 -0.2483  0.0252  0.2735   939.0878  0.153795 -343.984264 -343.975825 -343.974881 -344.016743  31.336 -1715.095049 -1725.797215 -1735.873754 -1594.987943
9486      gdb_9487                  CC1COC1(C)C#C       2.92856    1.649210    1.542930   1.9303   73.71 -0.2489  0.0278  0.2767   957.2722  0.151143 -347.756837 -347.748035 -347.747091 -347.790028  32.596 -1733.257669 -1743.732677 -1753.809216 -1613.957541
9487      gdb_9488                  CC1COC1(C)C#N       2.96524    1.666160    1.558600   4.4331   68.31 -0.2742  0.0096  0.2838   930.5266  0.140920 -363.863597 -363.855122 -363.854178 -363.896918  30.504 -1651.646359 -1661.437382 -1670.920925 -1538.805180
9488      gdb_9489                  CC1NCC1(N)C#N       2.96804    1.685110    1.520890   3.7435   68.98 -0.2473  0.0253  0.2726   927.0374  0.142899 -360.026896 -360.018595 -360.017651 -360.059276  30.795 -1593.242841 -1603.142423 -1612.625966 -1479.450986
9489      gdb_9490                  CC1NCC1(O)C#N       3.04443    1.691110    1.519290   2.5459   65.62 -0.2431  0.0121  0.2552   910.7500  0.129780 -379.906384 -379.898111 -379.897166 -379.938832  30.240 -1529.891415 -1538.920014 -1547.809934 -1422.879795
9490      gdb_9491                  CC1OCC1(C)C#C       2.97942    1.616810    1.514020   1.2610   73.73 -0.2491  0.0431  0.2921   961.0215  0.151372 -347.757792 -347.749087 -347.748143 -347.790559  32.495 -1733.856940 -1744.392816 -1754.469356 -1614.290748
9491      gdb_9492                  CC1OCC1(C)C#N       2.98125    1.633190    1.527660   3.0281   68.50 -0.2671  0.0222  0.2893   935.4931  0.141150 -363.865237 -363.856883 -363.855939 -363.897847  30.386 -1652.675473 -1662.542425 -1672.025968 -1539.388136
9492      gdb_9493                  CC1OCC1(N)C#N       3.07247    1.656020    1.526530   3.1731   65.15 -0.2649  0.0175  0.2824   912.4814  0.129948 -379.906551 -379.898217 -379.897273 -379.939352  30.076 -1529.996209 -1538.986530 -1547.877078 -1423.206100
9493      gdb_9494                  CC1OCC1(O)C#C       3.17072    1.655260    1.509310   2.2391   66.98 -0.2509  0.0225  0.2734   918.9390  0.127307 -383.682341 -383.673662 -383.672718 -383.715583  31.444 -1550.177526 -1558.951984 -1567.842532 -1444.024338
9494      gdb_9495                  CC1OCC1(O)C#N       3.16756    1.670460    1.522210   2.1603   61.90 -0.2705  0.0021  0.2726   894.3719  0.117050 -399.787092 -399.778857 -399.777913 -399.819888  29.339 -1467.305550 -1475.469442 -1483.766993 -1367.249867
9495      gdb_9496                  CN1CCC1(C)C#N       2.45322    1.979820    1.748950   3.2519   72.43 -0.2340  0.0260  0.2600   899.0723  0.153117 -343.980773 -343.972235 -343.971291 -344.013318  31.296 -1712.904415 -1723.544457 -1733.620997 -1592.838725
9496      gdb_9497                  NC1(CCC1O)C#N       2.92389    1.702600    1.535510   5.0997   65.09 -0.2566  0.0183  0.2749   903.1207  0.130507 -379.911629 -379.903475 -379.902531 -379.943822  30.499 -1533.182700 -1542.285973 -1551.176520 -1426.011065
9497      gdb_9498                  NC1CCC1(N)C#N       2.86866    1.712100    1.533310   5.9388   68.60 -0.2425  0.0306  0.2731   921.8371  0.143181 -360.031826 -360.023356 -360.022412 -360.064452  31.406 -1596.336460 -1606.129993 -1615.613537 -1482.698973
9498      gdb_9499                  NC1CCC1(O)C#N       3.01539    1.706940    1.508380   2.8935   65.95 -0.2461  0.0145  0.2606   906.5949  0.130652 -379.915896 -379.907779 -379.906835 -379.948058  30.395 -1535.860280 -1544.986771 -1553.877319 -1428.669193
9499      gdb_9500                  OC1CCC1(O)C#C       3.04988    1.708720    1.515360   1.0653   67.09 -0.2477  0.0241  0.2718   907.2232  0.128352 -383.689716 -383.681419 -383.680475 -383.722096  31.384 -1554.805405 -1563.819571 -1572.710119 -1448.111304
9500      gdb_9501                  OC1CCC1(O)C#N       3.07069    1.726390    1.518390   4.0028   61.82 -0.2755  0.0069  0.2825   883.6186  0.117949 -399.794933 -399.786987 -399.786042 -399.826954  29.509 -1472.225848 -1480.571090 -1488.868014 -1371.683846
9501      gdb_9502                  CC1(CCC1O)C=O       2.85420    1.673640    1.522610   2.6441   68.41 -0.2427 -0.0196  0.2231   938.9454  0.151438 -384.940037 -384.931179 -384.930234 -384.973485  31.934 -1711.541465 -1721.980705 -1732.056617 -1592.146583
9502      gdb_9503                  CC1(NCC1O)C=O       2.69499    1.823810    1.672220   1.0214   65.46 -0.2281 -0.0287  0.1994   887.7671  0.139923 -400.977996 -400.969276 -400.968332 -401.011316  31.263 -1586.756908 -1596.393564 -1605.877107 -1473.659078
9503      gdb_9504                  CC1(OCC1O)C=O       2.79055    1.774850    1.614910   1.0519   60.91 -0.2455 -0.0330  0.2125   885.2220  0.127419 -420.862358 -420.853711 -420.852767 -420.896388  30.242 -1526.463961 -1535.257872 -1544.148419 -1420.549227
9504      gdb_9505                  CC1CCC1(C)C=O       2.74197    1.636830    1.514860   2.6792   75.39 -0.2434 -0.0190  0.2244   990.1195  0.175235 -349.014257 -349.005309 -349.004365 -349.047662  32.973 -1894.448416 -1906.608913 -1917.871444 -1761.911613
9505      gdb_9506                  CC1CCC1(O)C=O       2.64733    1.710470    1.636370   2.8508   68.13 -0.2494 -0.0293  0.2201   932.5378  0.151076 -384.940778 -384.931879 -384.930934 -384.974387  32.093 -1712.006449 -1722.419961 -1732.495873 -1592.712596
9506      gdb_9507                  CC1COC1(C)C=O       2.99277    1.740750    1.522610   3.6691   68.22 -0.2385 -0.0237  0.2148   935.4125  0.151064 -384.934282 -384.925490 -384.924546 -384.967879  31.383 -1707.930151 -1718.410806 -1728.487346 -1588.628767
9507      gdb_9508                  CC1OCC1(C)C=O       2.98028    1.682750    1.478340   3.0906   68.24 -0.2521 -0.0287  0.2234   949.6621  0.151201 -384.935361 -384.926526 -384.925582 -384.969401  31.291 -1708.607233 -1719.060905 -1729.137445 -1589.583836
9508      gdb_9509                  CC1OCC1(O)C=O       2.82971    1.754400    1.615100   2.5295   61.05 -0.2579 -0.0403  0.2176   890.5905  0.127346 -420.861807 -420.853205 -420.852260 -420.895500  30.228 -1526.118203 -1534.940352 -1543.830272 -1419.991999
9509      gdb_9510                  CN1CCC1(C)C=O       2.32679    1.962270    1.839610   1.7634   72.52 -0.2121 -0.0300  0.1821   907.6173  0.163197 -365.048723 -365.039854 -365.038910 -365.081973  32.219 -1767.471970 -1778.792860 -1789.462395 -1641.215277
9510      gdb_9511                  OC1CCC1(O)C=O       2.83290    1.740770    1.625410   3.0779   60.91 -0.2420 -0.0307  0.2114   882.2763  0.128096 -420.868987 -420.860487 -420.859543 -420.902504  30.272 -1530.623718 -1539.509873 -1548.400420 -1424.387072
9511      gdb_9512                  CC1(CO)CCC1=O       2.76876    1.902050    1.531110   3.1629   67.89 -0.2444 -0.0287  0.2157   915.8509  0.152510 -384.950856 -384.942404 -384.941460 -384.983635  31.330 -1718.330485 -1729.024493 -1739.101033 -1598.515799
9512      gdb_9513                  CC1(CO)CNC1=O       2.73125    1.965260    1.585030   4.0848   64.60 -0.2531  0.0256  0.2787   883.3658  0.142017 -401.021517 -401.013228 -401.012284 -401.053929  30.479 -1614.066727 -1623.973839 -1633.457383 -1500.399119
9513      gdb_9514                  CC1(CO)COC1=N       2.77087    1.937390    1.582440   2.5733   65.06 -0.2655  0.0193  0.2849   885.3020  0.142009 -400.998210 -400.990115 -400.989171 -401.030465  29.968 -1599.441375 -1609.470224 -1618.953767 -1485.675248
9514      gdb_9515                  CC1(CO)COC1=O       2.79151    1.923320    1.586070   3.3796   60.08 -0.2745  0.0023  0.2768   871.6650  0.129867 -420.900750 -420.892693 -420.891748 -420.933117  29.145 -1550.555286 -1559.719428 -1568.609348 -1443.597005
9515      gdb_9516                  CC1(CO)NCC1=O       3.03414    1.630580    1.493410   1.7072   64.83 -0.2379 -0.0258  0.2121   931.4943  0.140722 -400.987327 -400.978775 -400.977830 -401.020284  31.067 -1592.612194 -1602.354272 -1611.837188 -1479.286579
9516      gdb_9517                  CC1(CO)OCC1=O       3.15676    1.635320    1.514790   1.3129   61.32 -0.2561 -0.0367  0.2193   908.7840  0.128160 -420.871175 -420.862838 -420.861893 -420.903991  29.991 -1531.996708 -1540.985146 -1549.875066 -1425.320178
9517      gdb_9518                  CCC1(C)CCC1=O       2.60474    1.785650    1.540820   2.5428   74.91 -0.2327 -0.0164  0.2163   978.7650  0.175154 -349.025696 -349.016626 -349.015681 -349.059399  33.310 -1901.626491 -1913.710432 -1924.972336 -1769.276686
9518      gdb_9519                  CCC1(C)CNC1=O       2.68877    1.835190    1.531450   3.3985   71.73 -0.2407  0.0399  0.2806   951.6201  0.164866 -365.096445 -365.087597 -365.086653 -365.129550  32.378 -1797.417954 -1808.752022 -1819.421557 -1671.070272
9519      gdb_9520                  CCC1(C)COC1=N       2.74185    1.801110    1.525460   2.3614   72.06 -0.2612  0.0318  0.2930   955.5832  0.164940 -365.072533 -365.063921 -365.062977 -365.105388  31.823 -1782.412959 -1793.895119 -1804.564654 -1655.908400
9520      gdb_9521                  CCC1(C)COC1=O       2.75338    1.817310    1.538610   3.9160   67.07 -0.2661  0.0137  0.2797   935.6563  0.152965 -384.977126 -384.968642 -384.967698 -385.009941  30.800 -1734.815146 -1745.489075 -1755.565614 -1615.023051
9521      gdb_9522                  CCC1(C)NCC1=O       3.04916    1.570130    1.451700   2.4268   71.79 -0.2383 -0.0208  0.2175   993.8249  0.163927 -365.065602 -365.056705 -365.055761 -365.098989  32.538 -1778.063694 -1789.367014 -1800.036549 -1651.892970
9522      gdb_9523                  CCC1(C)OCC1=O       3.09019    1.587730    1.486170   1.1730   68.34 -0.2503 -0.0275  0.2228   969.0190  0.151093 -384.948435 -384.939603 -384.938659 -384.981838  31.741 -1716.811286 -1727.266841 -1737.343380 -1597.388165
9523      gdb_9524                  CCC1(N)COC1=O       2.79468    1.836210    1.538600   2.8779   63.70 -0.2431  0.0073  0.2504   914.2378  0.142064 -401.021617 -401.013236 -401.012292 -401.054369  30.417 -1614.129478 -1623.978859 -1633.462403 -1500.675223
9524      gdb_9525                  CCC1(O)CCC1=O       2.70786    1.789950    1.596910   2.0187   67.87 -0.2460 -0.0284  0.2176   930.6508  0.151439 -384.952342 -384.943489 -384.942545 -384.985660  32.187 -1719.262963 -1729.705341 -1739.781880 -1599.786505
9525      gdb_9526                  CCC1(O)CNC1=O       2.81067    1.854290    1.541670   2.4573   64.60 -0.2427  0.0252  0.2678   910.8667  0.141114 -401.021929 -401.013271 -401.012326 -401.054927  31.259 -1614.325261 -1624.000822 -1633.483738 -1501.025373
9526      gdb_9527                  CCC1(O)COC1=N       2.86786    1.827260    1.536460   1.2683   64.97 -0.2671  0.0176  0.2847   913.5902  0.141004 -400.998321 -400.989814 -400.988870 -401.031225  30.831 -1599.511028 -1609.281343 -1618.764887 -1486.152155
9527      gdb_9528                  CCC1(O)COC1=O       2.84446    1.847850    1.552130   2.9613   60.34 -0.2682 -0.0071  0.2611   894.4808  0.129005 -420.900687 -420.892377 -420.891433 -420.933404  29.788 -1550.515753 -1559.521135 -1568.411682 -1443.777100
9528      gdb_9529                  CNC1(C)COC1=N       2.74978    1.886300    1.585920   2.7185   68.92 -0.2273  0.0287  0.2560   917.6691  0.153466 -381.106872 -381.098338 -381.097394 -381.139625  31.294 -1655.356819 -1665.998744 -1676.075284 -1535.165628
9529      gdb_9530                  CNC1(C)COC1=O       2.76721    1.903120    1.595180   4.3713   63.94 -0.2346  0.0109  0.2455   898.5033  0.141518 -401.010983 -401.002580 -401.001636 -401.043715  30.264 -1607.456547 -1617.292123 -1626.775667 -1493.989742
9530      gdb_9531                  COC1(C)CCC1=O       2.77891    1.899790    1.550380   1.9997   68.43 -0.2236 -0.0252  0.1983   923.1063  0.151222 -384.939464 -384.930688 -384.929744 -384.972676  31.794 -1711.181902 -1721.672598 -1731.749137 -1591.638928
9531      gdb_9532                  COC1(C)CNC1=O       2.75091    1.948250    1.608800   2.5685   65.15 -0.2308  0.0280  0.2588   891.0489  0.140705 -401.009948 -401.001264 -401.000320 -401.042986  30.955 -1606.807076 -1616.466322 -1625.949865 -1493.532288
9532      gdb_9533                  COC1(C)COC1=N       2.80860    1.913370    1.609920   1.6310   65.48 -0.2524  0.0196  0.2720   893.2545  0.140682 -400.986161 -400.977690 -400.976746 -401.018989  30.446 -1591.880519 -1601.673424 -1611.156968 -1478.473955
9533      gdb_9534                  COC1(C)COC1=O       2.82786    1.921030    1.615770   3.3113   60.55 -0.2522  0.0015  0.2537   875.8489  0.128693 -420.889445 -420.881094 -420.880149 -420.922292  29.428 -1543.461297 -1552.440951 -1561.330871 -1436.804220
9534      gdb_9535                  NC1(CO)COC1=N       2.83479    1.953780    1.584970   1.7470   61.64 -0.2483  0.0134  0.2617   862.7181  0.131464 -417.043977 -417.036112 -417.035168 -417.076025  29.330 -1479.556408 -1488.840404 -1497.730951 -1372.037761
9535      gdb_9536                  NC1(CO)COC1=O       2.86084    1.928740    1.581340   2.1627   56.71 -0.2481 -0.0031  0.2450   851.3610  0.119252 -436.946143 -436.938317 -436.937373 -436.978303  28.542 -1430.435631 -1438.855547 -1447.153098 -1329.724829
9536      gdb_9537                  OCC1(O)CCC1=O       2.89882    1.931190    1.531550   2.2531   60.92 -0.2340 -0.0377  0.1963   876.3436  0.128937 -420.876800 -420.868642 -420.867698 -420.910148  29.827 -1535.526446 -1544.627209 -1553.517756 -1429.183750
9537      gdb_9538                  OCC1(O)CNC1=O       2.88374    1.996580    1.574110   3.3444   57.68 -0.2410  0.0194  0.2604   843.9689  0.118775 -436.947081 -436.939233 -436.938289 -436.979181  28.839 -1431.024234 -1439.430345 -1447.727896 -1330.275782
9538      gdb_9539                  OCC1(O)COC1=N       2.93769    1.971240    1.573930   1.8542   58.14 -0.2638  0.0104  0.2741   844.6813  0.118795 -436.923867 -436.916240 -436.915296 -436.955765  28.285 -1416.457240 -1425.002030 -1433.299582 -1315.582031
9539      gdb_9540                  OCC1(O)COC1=O       2.96920    1.927740    1.565800   2.8087   53.24 -0.2619 -0.0056  0.2563   836.2756  0.106540 -456.825551 -456.817952 -456.817007 -456.857615  27.502 -1367.034004 -1374.707812 -1382.411740 -1273.000525
9540      gdb_9541                   CC1(CO)CCC1O       3.09345    1.488540    1.331300   1.7687   70.20 -0.2466  0.0577  0.3043  1026.3659  0.175841 -386.124721 -386.115636 -386.114692 -386.157975  34.155 -1827.089717 -1839.163618 -1850.426150 -1694.202136
9541      gdb_9542                   CC1(CO)OCC1O       3.36985    1.589130    1.395690   3.3277   63.68 -0.2488  0.0588  0.3076   955.2006  0.151929 -422.051701 -422.042859 -422.041915 -422.085057  32.271 -1644.935777 -1655.384430 -1665.460969 -1525.227140
9542      gdb_9543                   CC1CCC1(C)CO       3.04621    1.492330    1.327850   1.3737   77.88 -0.2612  0.0738  0.3349  1069.4504  0.199047 -350.198271 -350.188868 -350.187924 -350.231712  35.454 -2009.576237 -2023.228323 -2035.676847 -1863.691062
9543      gdb_9544                   CC1CCC1(O)CO       3.32023    1.570160    1.351310   2.2520   70.70 -0.2461  0.0620  0.3081  1007.5494  0.175802 -386.130164 -386.121194 -386.120250 -386.163161  33.942 -1830.505249 -1842.651313 -1853.913845 -1697.456398
9544      gdb_9545                   CC1COC1(C)CO       3.31021    1.561640    1.374410   2.5504   70.36 -0.2453  0.0749  0.3202  1006.9329  0.175748 -386.128481 -386.119506 -386.118562 -386.162003  33.302 -1829.449151 -1841.592078 -1852.854609 -1696.729743
9545      gdb_9546                   CC1OCC1(C)CO       3.29379    1.519800    1.335600   2.1653   70.59 -0.2405  0.0675  0.3079  1021.5945  0.175193 -386.122150 -386.112876 -386.111931 -386.156017  33.758 -1825.476392 -1837.431693 -1848.693597 -1692.973474
9546      gdb_9547                   CC1OCC1(O)CO       3.47750    1.555570    1.356180   3.1631   63.76 -0.2428  0.0530  0.2958   974.1666  0.151903 -422.053029 -422.044204 -422.043259 -422.086380  32.219 -1645.769109 -1656.228429 -1666.304341 -1526.057335
9547      gdb_9548                   CCC1(C)CCC1C       2.59462    1.540740    1.442050   0.0893   84.81 -0.2750  0.0808  0.3558  1099.1373  0.222766 -314.275140 -314.265628 -314.264684 -314.308431  36.656 -2194.145459 -2209.506880 -2223.141395 -2035.051220
9548      gdb_9549                   CCC1(C)CCC1O       2.63614    1.581360    1.481980   1.2452   77.75 -0.2514  0.0781  0.3296  1043.4311  0.198927 -350.201447 -350.192025 -350.191081 -350.234855  35.638 -2011.569206 -2025.209369 -2037.657892 -1865.663323
9549      gdb_9550                   CCC1(C)COC1C       2.75292    1.543000    1.438970   1.7676   77.68 -0.2392  0.0762  0.3154  1060.2786  0.198686 -350.199407 -350.189939 -350.188995 -350.233272  35.031 -2010.289087 -2023.900385 -2036.348909 -1864.669976
9550      gdb_9551                   CCC1(C)OCC1C       2.72198    1.593480    1.474240   1.6802   77.65 -0.2383  0.0812  0.3195  1048.9936  0.198628 -350.203362 -350.193873 -350.192929 -350.237184  35.170 -2012.770886 -2026.369006 -2038.817529 -1867.124792
9551      gdb_9552                   CCC1(C)OCC1O       2.74110    1.648430    1.519780   2.2033   70.83 -0.2415  0.0651  0.3066   991.8201  0.174805 -386.127771 -386.118418 -386.117474 -386.161571  34.121 -1829.003620 -1840.909348 -1852.171880 -1696.458659
9552      gdb_9553                   CCC1(O)CCC1C       2.70833    1.573240    1.445400   1.2939   77.80 -0.2503  0.0725  0.3228  1054.7770  0.198774 -350.206106 -350.196717 -350.195773 -350.239395  35.710 -2014.492770 -2028.153641 -2040.602165 -1868.512214
9553      gdb_9554                   CCC1(O)CCC1O       2.75680    1.611620    1.482180   1.1650   70.74 -0.2487  0.0690  0.3177  1000.5173  0.175116 -386.131299 -386.122052 -386.121108 -386.164554  34.628 -1831.217472 -1843.189716 -1854.452247 -1698.330518
9554      gdb_9555                   CCC1(O)COC1C       2.87898    1.563220    1.448830   2.3499   70.76 -0.2419  0.0593  0.3012  1016.9265  0.174946 -386.127908 -386.118701 -386.117757 -386.161374  33.961 -1829.089589 -1841.086933 -1852.349465 -1696.335040
9555      gdb_9556                   COC1(C)CCC1C       2.76917    1.732940    1.472810   1.0081   77.96 -0.2408  0.0817  0.3225  1018.9716  0.198548 -350.194741 -350.185383 -350.184439 -350.228114  35.158 -2007.361130 -2021.041454 -2033.489978 -1861.433285
9556      gdb_9557                   COC1(C)CCC1O       2.63447    1.738100    1.625890   2.5271   70.88 -0.2432  0.0786  0.3217   961.1698  0.175433 -386.123431 -386.114473 -386.113529 -386.156384  33.701 -1826.280231 -1838.433825 -1849.696357 -1693.203770
9557      gdb_9558                   COC1(C)COC1C       2.83919    1.718200    1.504090   2.0936   71.03 -0.2435  0.0736  0.3171   981.9870  0.174514 -386.117602 -386.108317 -386.107373 -386.151535  33.539 -1822.622481 -1834.570880 -1845.833411 -1690.160979
9558      gdb_9559                   OCC1(O)CCC1O       2.87206    1.653320    1.499030   1.5943   63.69 -0.2482  0.0611  0.3093   942.2113  0.152297 -422.056064 -422.047304 -422.046359 -422.088876  32.821 -1647.673599 -1658.173707 -1668.249619 -1527.623597
9559      gdb_9560                 CC1(CC1C#C)C#C       4.26360    1.306120    1.234860   0.4804   79.53 -0.2381  0.0244  0.2625  1029.5430  0.127278 -309.393137 -309.384514 -309.383570 -309.425668  32.511 -1642.051118 -1650.861972 -1659.752520 -1535.963819
9560      gdb_9561                 CC1(CC1C#C)C#N       4.26867    1.318830    1.242740   3.7984   73.56 -0.2646  0.0058  0.2705  1002.1336  0.117116 -325.500341 -325.492093 -325.491149 -325.532714  30.292 -1560.718422 -1568.875411 -1577.172963 -1460.909350
9561      gdb_9562                 CC1(CC1C#N)C#C       4.28850    1.318740    1.245050   3.7186   73.55 -0.2644  0.0047  0.2692  1000.4628  0.117101 -325.500228 -325.491999 -325.491055 -325.532571  30.298 -1560.647513 -1568.816426 -1577.113977 -1460.819617
9562      gdb_9563                 CC1(CC1C#N)C#N       4.29800    1.331500    1.252460   2.4825   67.77 -0.3058 -0.0151  0.2908   973.5369  0.106836 -341.605225 -341.597349 -341.596405 -341.637408  28.182 -1477.929905 -1485.431147 -1493.135703 -1384.378980
9563      gdb_9564                 CC1(NC1C#C)C#C       4.47941    1.309890    1.222490   1.2023   76.18 -0.2414  0.0135  0.2550  1015.1162  0.115847 -325.432756 -325.424265 -325.423321 -325.465258  31.594 -1518.308226 -1526.312731 -1534.610283 -1418.580103
9564      gdb_9565                 CC1(NC1C#C)C#N       4.46302    1.323120    1.232100   2.6812   70.37 -0.2689 -0.0062  0.2627   987.7715  0.105532 -341.538063 -341.529923 -341.528978 -341.570421  29.468 -1435.785145 -1443.120725 -1450.824653 -1342.344035
9565      gdb_9566                 CC1(NC1C#N)C#C       4.50726    1.321040    1.230440   4.4409   70.25 -0.2667 -0.0072  0.2596   987.1647  0.105530 -341.538147 -341.530024 -341.529080 -341.570470  29.489 -1435.837856 -1443.184104 -1450.888659 -1342.374783
9566      gdb_9567                 CC1(NC1C#N)C#N       4.49486    1.334220    1.239570   1.3959   64.62 -0.3008 -0.0280  0.2728   960.3563  0.095118 -357.641102 -357.633312 -357.632368 -357.673277  27.464 -1351.838874 -1358.504902 -1365.616461 -1264.660303
9567      gdb_9568                 CC1(OC1C#C)C#C       4.74236    1.309160    1.213620   1.7330   72.04 -0.2577  0.0017  0.2594  1002.3908  0.102893 -345.313146 -345.304745 -345.303800 -345.345616  30.855 -1455.522813 -1462.695241 -1470.399169 -1362.512174
9568      gdb_9569                 CC1(OC1C#C)C#N       4.73142    1.320830    1.221340   3.9593   66.33 -0.2850 -0.0190  0.2661   975.9101  0.092545 -361.417150 -361.409091 -361.408147 -361.449465  28.791 -1372.182088 -1378.679944 -1385.791503 -1285.451559
9569      gdb_9570                 CC1(OC1C#N)C#C       4.76502    1.321680    1.223230   3.6690   66.30 -0.2852 -0.0206  0.2645   973.8096  0.092517 -361.416574 -361.408526 -361.407582 -361.448877  28.798 -1371.820643 -1378.325401 -1385.436961 -1285.082584
9570      gdb_9571                 CC1(OC1C#N)C#N       4.75816    1.333320    1.230390   0.9121   60.75 -0.3287 -0.0425  0.2862   947.9157  0.082085 -377.517979 -377.510260 -377.509316 -377.550120  26.818 -1286.849022 -1292.671050 -1299.189614 -1206.386680
9571      gdb_9572                 NC1(CC1C#C)C#N       4.38460    1.316530    1.259990   2.7765   70.38 -0.2613  0.0061  0.2674   981.0519  0.106168 -341.543169 -341.535071 -341.534127 -341.575391  29.864 -1438.989206 -1446.351142 -1454.055697 -1345.462755
9572      gdb_9573                 NC1(CC1C#N)C#C       4.40576    1.316590    1.262920   4.6259   70.34 -0.2660  0.0056  0.2716   979.2627  0.106237 -341.543769 -341.535701 -341.534756 -341.575953  29.811 -1439.365711 -1446.746472 -1454.450400 -1345.815415
9573      gdb_9574                 NC1(CC1C#N)C#N       4.42661    1.327410    1.269100   2.4732   64.66 -0.2901 -0.0142  0.2759   953.0072  0.095903 -357.648493 -357.640789 -357.639845 -357.680486  27.748 -1356.476793 -1363.196787 -1370.308346 -1269.184016
9574      gdb_9575                 OC1(CC1C#C)C#C       4.59704    1.307880    1.252730   1.7684   72.61 -0.2406  0.0193  0.2600   990.6015  0.103401 -345.311800 -345.303453 -345.302509 -345.344115  31.279 -1454.678186 -1461.884499 -1469.589055 -1361.570283
9575      gdb_9576                 OC1(CC1C#C)C#N       4.58875    1.320320    1.261570   3.4334   66.80 -0.2652 -0.0002  0.2650   963.5419  0.093175 -361.416908 -361.408959 -361.408015 -361.449014  29.092 -1372.030231 -1378.597112 -1385.708672 -1285.168552
9576      gdb_9577                 OC1(CC1C#N)C#C       4.65045    1.318170    1.261780   5.2174   66.70 -0.2684  0.0001  0.2685   962.3297  0.093176 -361.418638 -361.410675 -361.409731 -361.450769  29.093 -1373.115821 -1379.673918 -1386.785477 -1286.269831
9577      gdb_9578                 OC1(CC1C#N)C#N       4.64924    1.330440    1.269530   3.6168   61.09 -0.3083 -0.0208  0.2875   935.9008  0.082830 -377.521420 -377.513831 -377.512887 -377.553345  27.021 -1289.008280 -1294.911885 -1301.430448 -1208.410397
9578      gdb_9579                 CC1(CC1C#C)C=O       4.23819    1.292180    1.206700   2.5331   73.80 -0.2498 -0.0271  0.2227  1029.7853  0.127579 -346.575641 -346.567143 -346.566199 -346.608421  31.091 -1619.898168 -1628.786833 -1637.677381 -1513.711095
9579      gdb_9580                 CC1(CC1C#N)C=O       4.29932    1.300050    1.211890   3.1893   67.89 -0.2716 -0.0445  0.2271  1002.2942  0.117304 -362.681524 -362.673395 -362.672451 -362.714120  28.974 -1537.736532 -1545.967568 -1554.265119 -1437.811372
9580      gdb_9581                 CC1(NC1C#C)C=O       4.09930    1.415130    1.228230   2.0718   70.57 -0.2579 -0.0475  0.2103   987.2632  0.116255 -362.616136 -362.607790 -362.606846 -362.648750  30.112 -1496.704974 -1504.799840 -1513.097391 -1396.791108
9581      gdb_9582                 CC1(NC1C#N)C=O       4.11315    1.428940    1.237050   3.1640   64.32 -0.2887 -0.0665  0.2222   959.4247  0.105869 -378.720645 -378.712638 -378.711694 -378.753121  28.087 -1413.681141 -1421.099552 -1428.804108 -1320.058053
9582      gdb_9583                 CC1(OC1C#C)C=O       4.63800    1.285910    1.201250   2.1810   66.29 -0.2599 -0.0469  0.2130  1001.5078  0.103016 -382.494644 -382.486271 -382.485327 -382.527545  29.653 -1432.738589 -1439.927960 -1447.632515 -1339.742383
9583      gdb_9584                 CC1(OC1C#N)C=O       4.69240    1.296130    1.206040   1.7829   60.58 -0.2813 -0.0660  0.2153   974.1740  0.092602 -398.596760 -398.588733 -398.587789 -398.629475  27.660 -1348.213127 -1354.730435 -1361.841995 -1261.477578
9584      gdb_9585                 OC1(CC1C#C)C=O       4.28362    1.347880    1.257680   2.0877   68.34 -0.2435 -0.0428  0.2006   974.5579  0.104022 -382.499569 -382.491544 -382.490600 -382.531861  29.604 -1435.829071 -1443.236815 -1450.941370 -1342.450711
9585      gdb_9586                 OC1(CC1C#N)C=O       4.33495    1.353270    1.265100   4.3481   62.13 -0.2756 -0.0610  0.2146   948.3817  0.093740 -398.605120 -398.597468 -398.596524 -398.637217  27.484 -1353.459102 -1360.211726 -1367.323286 -1266.335752
9586      gdb_9587                 CC1(CC1C=O)C#C       3.67418    1.277370    1.188040   2.9349   74.14 -0.2469 -0.0296  0.2173  1059.4360  0.127504 -346.570795 -346.562274 -346.561330 -346.603652  31.224 -1616.857260 -1625.731492 -1634.622039 -1510.718505
9587      gdb_9588                 CC1(CC1C=O)C#N       3.70476    1.282740    1.193090   3.9070   68.17 -0.2680 -0.0467  0.2212  1034.0719  0.117252 -362.676713 -362.668528 -362.667584 -362.709469  29.104 -1534.717587 -1542.913482 -1551.211033 -1434.892827
9588      gdb_9589                 CC1(CN1C=O)C#C       3.00738    1.743020    1.301550   3.2974   69.34 -0.2562 -0.0050  0.2512   952.5489  0.116036 -362.623563 -362.615204 -362.614260 -362.656262  30.097 -1501.365483 -1509.452192 -1517.749743 -1401.504956
9589      gdb_9590                 CC1(CN1C=O)C#N       4.54817    1.315540    1.219100   2.7906   64.58 -0.2774 -0.0269  0.2506   983.2634  0.105677 -378.725892 -378.717891 -378.716947 -378.758404  28.041 -1416.973680 -1424.395857 -1432.100412 -1323.373183
9590      gdb_9591                 CC1(NC1C=O)C#C       3.81765    1.288050    1.195420   2.7937   70.49 -0.2481 -0.0389  0.2092  1036.9637  0.115927 -362.611795 -362.603358 -362.602414 -362.644685  30.452 -1493.980957 -1502.018720 -1510.316272 -1394.240284
9591      gdb_9592                 CC1(NC1C=O)C#N       3.82248    1.297380    1.203150   2.4071   64.68 -0.2705 -0.0565  0.2140  1010.9012  0.105613 -378.715834 -378.707746 -378.706801 -378.748573  28.377 -1410.662195 -1418.029778 -1425.733706 -1317.204142
9592      gdb_9593                 CC1(OC1C=O)C#C       4.83863    1.358650    1.229910   3.0560   66.71 -0.2614 -0.0539  0.2075   972.5311  0.103085 -382.489614 -382.481353 -382.480408 -382.522127  29.528 -1429.582219 -1436.841870 -1444.545798 -1336.342539
9593      gdb_9594                 CC1(OC1C=O)C#N       4.81609    1.374370    1.239740   2.3693   60.79 -0.2832 -0.0730  0.2101   944.8180  0.092693 -398.592765 -398.584828 -398.583884 -398.625138  27.532 -1345.706228 -1352.280012 -1359.391572 -1258.756071
9594      gdb_9595                 OC1(CC1C=O)C#C       4.04922    1.268020    1.203910   4.1299   66.83 -0.2459 -0.0271  0.2188  1017.4537  0.103685 -382.492759 -382.484522 -382.483578 -382.525400  29.986 -1431.555734 -1438.830446 -1446.535002 -1338.396376
9595      gdb_9596                 OC1(CC1C=O)C#N       4.07242    1.273770    1.207430   4.1055   61.15 -0.2661 -0.0450  0.2211   992.7892  0.093361 -398.596564 -398.588695 -398.587750 -398.629030  27.892 -1348.090135 -1354.706590 -1361.817522 -1261.198336
9596      gdb_9597                 CC1(CC1C=O)C=O       3.90339    1.195510    1.181880   2.8753   68.47 -0.2611 -0.0481  0.2130  1065.2690  0.127793 -383.753749 -383.745346 -383.744402 -383.786831  29.855 -1594.986688 -1603.934339 -1612.824887 -1488.733100
9597      gdb_9598                 CC1(CN1C=O)C=O       4.90420    1.238910    1.169130   1.1030   64.35 -0.2607 -0.0459  0.2148  1021.2334  0.116157 -399.803939 -399.795627 -399.794682 -399.836958  28.924 -1477.877194 -1485.992768 -1494.289692 -1377.961446
9598      gdb_9599                 CC1(NC1C=O)C=O       3.99033    1.213130    1.194630   2.0053   65.41 -0.2655 -0.0593  0.2061  1040.6311  0.116134 -399.793748 -399.785455 -399.784511 -399.826830  29.075 -1471.482250 -1479.609746 -1487.907298 -1371.606035
9599      gdb_9600                 CC1(OC1C=O)C=O       4.67047    1.336030    1.219560   2.1372   61.11 -0.2701 -0.0709  0.1992   971.6047  0.103204 -419.671077 -419.662851 -419.661907 -419.703973  28.353 -1406.776032 -1414.057019 -1421.761574 -1313.520664
9600      gdb_9601                 OC1(CC1C=O)C=O       4.06456    1.243820    1.218070   2.9238   62.39 -0.2548 -0.0587  0.1962  1008.0689  0.104200 -419.680536 -419.672596 -419.671652 -419.713165  28.360 -1412.711639 -1420.172094 -1427.876649 -1319.288727
9601      gdb_9602                  CC1(CO)CC1C#C       4.77627    1.189260    1.106390   1.5917   75.39 -0.2407  0.0473  0.2879  1110.3652  0.151084 -347.756505 -347.747325 -347.746381 -347.789891  33.813 -1733.049336 -1743.287145 -1753.363685 -1613.871572
9602      gdb_9603                  CC1(CO)CC1C#N       4.78960    1.199580    1.115580   4.6993   69.80 -0.2826  0.0284  0.3110  1079.5771  0.140945 -363.864968 -363.856180 -363.855236 -363.898163  31.604 -1652.506673 -1662.101286 -1671.584830 -1539.586429
9603      gdb_9604                  CC1(CO)NC1C#C       3.75160    1.390660    1.189880   3.1783   71.82 -0.2364  0.0408  0.2772  1043.2754  0.139853 -363.800035 -363.791042 -363.790097 -363.833189  32.894 -1611.760632 -1621.226605 -1630.709521 -1498.814659
9604      gdb_9605                  CC1(CO)NC1C#N       3.75842    1.407530    1.200810   6.2426   66.28 -0.2665  0.0205  0.2870  1013.0733  0.129626 -379.907684 -379.899084 -379.898139 -379.940618  30.739 -1530.707177 -1539.530581 -1548.420501 -1424.000526
9605      gdb_9606                  CC1(CO)OC1C#C       5.21618    1.209820    1.114740   1.5164   67.70 -0.2591  0.0157  0.2747  1069.5747  0.127278 -383.682708 -383.673931 -383.672986 -383.715913  31.884 -1550.407822 -1559.120784 -1568.010704 -1444.231416
9606      gdb_9607                  CC1(CO)OC1C#N       5.22643    1.215830    1.119700   2.9132   62.42 -0.2846 -0.0069  0.2777  1042.4034  0.116834 -399.786872 -399.778416 -399.777472 -399.819973  29.901 -1467.167498 -1475.192710 -1483.490262 -1367.303205
9607      gdb_9608                  CCC1(C)CC1C#C       3.00941    1.459630    1.187030   0.8944   82.31 -0.2374  0.0507  0.2881  1110.8609  0.174594 -311.835529 -311.826181 -311.825236 -311.869085  35.063 -1918.970840 -1930.880961 -1942.142865 -1786.784814
9608      gdb_9609                  CCC1(C)CC1C#N       3.02394    1.475240    1.198030   4.3165   76.65 -0.2800  0.0316  0.3117  1081.2152  0.164488 -327.944318 -327.935367 -327.934423 -327.977669  32.848 -1838.632745 -1849.902807 -1860.572343 -1712.695454
9609      gdb_9610                  CCC1(C)NC1C#C       3.11934    1.463120    1.189400   1.7512   78.83 -0.2405  0.0385  0.2791  1091.9856  0.163326 -327.876495 -327.867330 -327.866386 -327.909958  34.102 -1796.073203 -1807.208977 -1817.878513 -1670.206192
9610      gdb_9611                  CCC1(C)NC1C#N       3.13365    1.476800    1.198450   4.9192   73.24 -0.2698  0.0177  0.2875  1063.6238  0.153013 -343.983568 -343.974750 -343.973805 -344.016897  32.032 -1714.658302 -1725.122642 -1735.198554 -1595.084580
9611      gdb_9612                  CCC1(C)OC1C#C       3.15703    1.498330    1.204150   1.7414   74.91 -0.2566  0.0224  0.2790  1066.8933  0.150347 -347.760741 -347.751582 -347.750638 -347.794385  33.491 -1735.707464 -1745.958451 -1756.034991 -1616.691597
9612      gdb_9613                  CCC1(C)OC1C#N       3.16534    1.515190    1.214680   4.0280   69.46 -0.2921 -0.0003  0.2918  1038.2404  0.140011 -363.865771 -363.856954 -363.856009 -363.899276  31.442 -1653.010563 -1662.586978 -1672.069894 -1540.284846
9613      gdb_9614                  CCC1(O)CC1C#C       3.19412    1.451000    1.191980   1.7911   74.89 -0.2413  0.0465  0.2878  1069.9545  0.150859 -347.760515 -347.751471 -347.750526 -347.793719  33.914 -1735.565647 -1745.888798 -1755.964710 -1616.273676
9614      gdb_9615                  CCC1(O)CC1C#N       3.20948    1.465760    1.203300   4.6112   69.42 -0.2805  0.0270  0.3075  1040.5840  0.140609 -363.868668 -363.859966 -363.859022 -363.901770  31.776 -1654.828457 -1664.477035 -1673.960579 -1541.849854
9615      gdb_9616                  COC1(C)CC1C#C       3.12296    1.571980    1.277540   1.9130   75.50 -0.2371  0.0525  0.2896  1029.7831  0.150458 -347.747790 -347.738671 -347.737726 -347.781135  33.514 -1727.580595 -1737.856683 -1747.932595 -1608.377103
9616      gdb_9617                  COC1(C)CC1C#N       3.12264    1.597900    1.293270   5.3178   70.01 -0.2698  0.0333  0.3031   999.3766  0.140266 -363.856451 -363.847698 -363.846754 -363.889644  31.360 -1647.162179 -1656.778755 -1666.262298 -1534.240680
9617      gdb_9618                  NC1(CO)CC1C#N       4.87904    1.224130    1.138370   1.5971   66.24 -0.2586  0.0229  0.2815  1045.5772  0.130555 -379.913014 -379.904643 -379.903698 -379.945768  30.673 -1534.051800 -1543.018903 -1551.908823 -1427.232197
9618      gdb_9619                  OCC1(O)CC1C#C       3.42175    1.445900    1.205100   2.0301   67.75 -0.2430  0.0481  0.2911  1015.7605  0.127781 -383.682797 -383.674126 -383.673182 -383.715640  32.321 -1550.463670 -1559.243148 -1568.133696 -1444.060106
9619      gdb_9620                  OCC1(O)CC1C#N       3.44409    1.460900    1.217090   3.5949   62.43 -0.2702  0.0277  0.2979   986.0440  0.117566 -399.790779 -399.782492 -399.781548 -399.823453  30.130 -1469.619175 -1477.750437 -1486.047989 -1369.486937
9620      gdb_9621                  CC1(CO)CC1C=O       4.44163    1.108200    1.059390   3.1474   70.27 -0.2450 -0.0173  0.2277  1152.6960  0.151405 -384.935471 -384.926417 -384.925472 -384.969111  32.502 -1708.676259 -1718.992507 -1729.068419 -1589.401858
9621      gdb_9622                  CC1(CO)CN1C=O       3.66275    1.316270    1.270720   2.2915   66.15 -0.2553 -0.0039  0.2514  1027.3808  0.140507 -400.991321 -400.982648 -400.981704 -401.024630  31.046 -1595.118465 -1604.784614 -1614.268158 -1482.013733
9622      gdb_9623                  CC1(CO)NC1C=O       3.21935    1.386040    1.172760   4.5758   66.50 -0.2413 -0.0210  0.2203  1059.5969  0.139906 -400.979970 -400.971008 -400.970063 -401.013573  31.728 -1587.995611 -1597.480409 -1606.963325 -1475.075366
9623      gdb_9624                  CC1(CO)OC1C=O       4.85633    1.261680    1.157560   2.6620   62.65 -0.2630 -0.0463  0.2167  1035.4983  0.127436 -420.859301 -420.850653 -420.849709 -420.892606  30.577 -1524.545666 -1533.338949 -1542.229497 -1418.175988
9624      gdb_9625                  CCC1(C)CC1C=O       3.34245    1.242610    1.094580   3.4055   77.34 -0.2423 -0.0161  0.2263  1175.0779  0.175001 -349.013819 -349.004617 -349.003673 -349.047580  33.714 -1894.173567 -1906.174677 -1917.437208 -1761.860157
9625      gdb_9626                  CCC1(C)CN1C=O       3.59461    1.291820    1.247460   3.7365   73.40 -0.2486  0.0047  0.2533  1086.8931  0.163636 -365.069222 -365.060184 -365.059240 -365.102874  32.578 -1780.335277 -1791.550118 -1802.219653 -1654.330842
9626      gdb_9627                  CCC1(C)NC1C=O       3.38241    1.273050    1.114110   3.3326   73.49 -0.2447 -0.0262  0.2185  1144.7574  0.163460 -365.056053 -365.046932 -365.045988 -365.089987  32.949 -1772.071611 -1783.234368 -1793.903904 -1646.244134
9627      gdb_9628                  CCC1(C)OC1C=O       2.98067    1.640340    1.252790   3.2694   69.75 -0.2563 -0.0407  0.2156  1025.8166  0.150583 -384.937319 -384.928272 -384.927328 -384.971070  32.151 -1709.835896 -1720.156536 -1730.233076 -1590.631149
9628      gdb_9629                  CCC1(O)CC1C=O       3.54295    1.244730    1.105710   4.2804   70.14 -0.2459 -0.0199  0.2260  1130.4782  0.151006 -384.938551 -384.929570 -384.928626 -384.972103  32.677 -1710.608987 -1720.971043 -1731.047582 -1591.279365
9629      gdb_9630                  COC1(C)CC1C=O       3.34016    1.373360    1.188550   4.2920   70.26 -0.2402 -0.0130  0.2272  1078.7963  0.150674 -384.929817 -384.920762 -384.919818 -384.963517  32.283 -1705.128323 -1715.443944 -1725.520483 -1585.891573
9630      gdb_9631                  OCC1(O)CC1C=O       3.74889    1.245980    1.120790   3.8621   63.19 -0.2459 -0.0220  0.2239  1072.4289  0.127785 -420.860889 -420.852268 -420.851324 -420.894108  31.118 -1525.542150 -1534.352376 -1543.242924 -1419.118506
9631      gdb_9632                  CC1(CC1CO)C#C       3.96961    1.180750    1.072030   1.7304   75.50 -0.2403  0.0520  0.2923  1152.1620  0.151070 -347.752343 -347.743084 -347.742140 -347.786046  33.895 -1730.437644 -1740.625880 -1750.702419 -1611.458800
9632      gdb_9633                  CC1(CC1CO)C#N       3.98429    1.188840    1.078950   4.8404   69.92 -0.2786  0.0338  0.3123  1123.6603  0.140968 -363.860840 -363.851962 -363.851018 -363.894367  31.676 -1649.916316 -1659.454453 -1668.937997 -1537.204405
9633      gdb_9634                  CC1(NC1CO)C#C       4.26630    1.199540    1.078230   1.5899   71.85 -0.2422  0.0310  0.2732  1121.4076  0.140294 -363.798941 -363.790019 -363.789075 -363.832430  32.645 -1611.074137 -1620.584663 -1630.068207 -1498.338380
9634      gdb_9635                  CC1(NC1CO)C#N       4.23313    1.205220    1.081620   2.3822   66.52 -0.2685  0.0103  0.2787  1097.0117  0.129933 -379.904956 -379.896359 -379.895414 -379.938316  30.598 -1528.995332 -1537.820619 -1546.710539 -1422.556000
9635      gdb_9636                  CC1(OC1CO)C#C       4.39885    1.201710    1.075690   1.7842   67.94 -0.2594  0.0217  0.2810  1109.5694  0.127110 -383.679355 -383.670445 -383.669500 -383.712923  32.091 -1548.303784 -1556.933288 -1565.823208 -1442.355164
9636      gdb_9637                  CC1(OC1CO)C#N       4.36822    1.206020    1.077660   3.5172   62.71 -0.2849  0.0003  0.2852  1086.2015  0.116709 -399.784084 -399.775497 -399.774553 -399.817507  30.092 -1465.418003 -1473.361012 -1481.658563 -1365.755768
9637      gdb_9638                  CCC1CC1(C)C#C       3.85306    1.176410    1.067090   0.9336   82.77 -0.2357  0.0578  0.2935  1210.7859  0.174529 -311.833708 -311.824230 -311.823286 -311.867524  35.188 -1917.828146 -1929.656691 -1940.919222 -1785.805273
9638      gdb_9639                  CCC1CC1(C)C#N       3.85934    1.184080    1.073520   4.3969   77.14 -0.2770  0.0389  0.3159  1182.6574  0.164492 -327.942662 -327.933579 -327.932635 -327.976279  32.938 -1837.593591 -1848.780821 -1859.450357 -1711.823217
9639      gdb_9640                  CCC1CC1(N)C#N       4.00847    1.189020    1.085950   5.2512   73.38 -0.2492  0.0306  0.2798  1153.6325  0.153143 -343.982509 -343.973411 -343.972467 -344.016344  32.782 -1713.993770 -1724.282408 -1734.358947 -1594.737567
9640      gdb_9641                  CCC1CC1(O)C#C       4.29173    1.170090    1.084960   1.0410   75.86 -0.2387  0.0365  0.2752  1163.4486  0.150839 -347.756699 -347.747565 -347.746621 -347.790222  33.880 -1733.171073 -1743.437748 -1753.514287 -1614.079277
9641      gdb_9642                  CCC1CC1(O)C#N       4.27514    1.178270    1.091170   3.7935   70.33 -0.2773  0.0165  0.2938  1135.8668  0.140644 -363.863538 -363.854790 -363.853846 -363.896889  31.697 -1651.609336 -1661.229049 -1670.712592 -1538.786982
9642      gdb_9643                  CCC1NC1(C)C#C       4.05485    1.194240    1.068350   0.9887   79.58 -0.2353  0.0393  0.2746  1186.2486  0.163201 -327.878156 -327.868797 -327.867852 -327.912011  34.318 -1797.115495 -1808.129533 -1818.798441 -1671.494468
9643      gdb_9644                  CCC1NC1(C)C#N       4.04818    1.202580    1.075000   3.2563   74.09 -0.2664  0.0183  0.2848  1158.6411  0.152964 -343.985167 -343.976165 -343.975221 -344.018886  32.174 -1715.661689 -1726.010568 -1736.087107 -1596.332695
9644      gdb_9645                  CCC1OC1(C)C#C       4.28406    1.199060    1.072190   1.7745   75.56 -0.2571  0.0291  0.2862  1167.0486  0.150230 -347.759745 -347.750461 -347.749516 -347.793607  33.624 -1735.082465 -1745.255014 -1755.330926 -1616.203395
9645      gdb_9646                  CCC1OC1(C)C#N       4.27408    1.206380    1.077220   4.3017   70.17 -0.2927  0.0076  0.3003  1140.6965  0.139945 -363.865434 -363.856500 -363.855555 -363.899123  31.554 -1652.799093 -1662.302089 -1671.785005 -1540.188838
9646      gdb_9647                  CCN1CC1(C)C#C       3.89410    1.243900    1.124080   1.4916   79.73 -0.2293  0.0461  0.2754  1153.0328  0.162462 -327.866157 -327.856879 -327.855935 -327.899748  34.272 -1789.586015 -1800.650881 -1811.320416 -1663.799325
9647      gdb_9648                  CCN1CC1(C)C#N       3.88623    1.253840    1.131910   4.8483   74.12 -0.2520  0.0261  0.2781  1125.3525  0.152338 -343.973754 -343.964851 -343.963907 -344.007152  32.119 -1708.499929 -1718.910931 -1728.987470 -1588.969505
9648      gdb_9649                  CNC1CC1(N)C#N       3.43385    1.344350    1.305180   5.4577   70.22 -0.2340  0.0316  0.2656  1032.4872  0.142570 -360.022831 -360.014251 -360.013307 -360.055743  31.539 -1590.692017 -1600.416524 -1609.900067 -1477.233997
9649      gdb_9650                  CNC1CC1(O)C#N       4.53482    1.221180    1.138910   4.3770   67.22 -0.2285  0.0108  0.2393  1080.0237  0.129367 -379.897444 -379.888859 -379.887915 -379.930467  31.029 -1524.281484 -1533.114301 -1542.004849 -1417.630682
9650      gdb_9651                  COC1CC1(C)C#C       3.36776    1.344430    1.317250   0.7682   75.50 -0.2278  0.0531  0.2810  1052.0084  0.150658 -347.748211 -347.739084 -347.738139 -347.781520  33.483 -1727.844776 -1738.115844 -1748.191756 -1608.618694
9651      gdb_9652                  COC1CC1(C)C#N       3.37261    1.353040    1.328260   3.6282   70.11 -0.2579  0.0341  0.2920  1025.5351  0.140561 -363.856719 -363.847972 -363.847028 -363.889863  31.261 -1647.330352 -1656.950692 -1666.434236 -1534.378104
9652      gdb_9653                  COC1CC1(N)C#N       3.51309    1.369980    1.341070   4.2184   66.56 -0.2445  0.0250  0.2695   997.1583  0.129621 -379.896832 -379.888282 -379.887338 -379.929746  30.817 -1523.897449 -1532.752228 -1541.642776 -1417.178248
9653      gdb_9654                  COC1CC1(O)C#C       3.58534    1.388150    1.342150   1.0483   68.69 -0.2302  0.0289  0.2592   998.4111  0.126822 -383.667266 -383.658407 -383.657463 -383.700328  32.264 -1540.717828 -1549.379334 -1558.269882 -1434.451689
9654      gdb_9655                  COC1CC1(O)C#N       3.58332    1.395890    1.352890   2.8279   63.41 -0.2597  0.0090  0.2687   973.0424  0.116608 -399.773602 -399.765127 -399.764183 -399.806498  30.098 -1458.840453 -1466.853743 -1475.151295 -1358.847522
9655      gdb_9656                  NC1(CC1CO)C#N       3.37286    1.324030    1.279320   3.3283   66.08 -0.2736  0.0202  0.2938  1020.8021  0.130420 -379.908512 -379.899886 -379.898942 -379.942392  30.985 -1531.226754 -1540.033843 -1548.924390 -1425.113727
9656      gdb_9657                  OCC1CC1(O)C#C       3.50895    1.401660    1.306990   2.7097   67.79 -0.2464  0.0249  0.2712   997.2798  0.128080 -383.679838 -383.671231 -383.670287 -383.712704  32.072 -1548.606871 -1557.426510 -1566.317057 -1442.217740
9657      gdb_9658                  OCC1CC1(O)C#N       3.50778    1.398470    1.312230   3.8849   62.44 -0.2753  0.0052  0.2805   975.7959  0.117733 -399.785524 -399.777257 -399.776313 -399.818312  29.996 -1466.321616 -1474.465427 -1482.762979 -1366.260913
9658      gdb_9659                  CC1(CC1CO)C=O       4.39814    1.102350    1.042450   3.0795   70.10 -0.2483 -0.0152  0.2332  1166.8358  0.151405 -384.936376 -384.927245 -384.926301 -384.970290  32.463 -1709.244155 -1719.512084 -1729.588624 -1590.141691
9659      gdb_9660                  CC1(NC1CO)C=O       4.70156    1.115930    1.042520   1.3228   67.22 -0.2616 -0.0342  0.2274  1141.2349  0.140337 -400.981634 -400.972784 -400.971840 -401.015454  31.338 -1589.039786 -1598.594865 -1608.078409 -1476.255711
9660      gdb_9661                  CC1(OC1CO)C=O       4.81161    1.121080    1.044150   1.4316   62.83 -0.2606 -0.0399  0.2207  1127.3342  0.127197 -420.861868 -420.852951 -420.852007 -420.895976  30.913 -1526.156481 -1534.780965 -1543.671512 -1420.290693
9661      gdb_9662                  CCC1CC1(C)C=O       3.26222    1.311840    1.094710   2.7866   76.97 -0.2465 -0.0194  0.2272  1170.6268  0.174670 -349.016733 -349.007282 -349.006338 -349.050967  33.831 -1896.002128 -1907.846988 -1919.109520 -1763.985530
9662      gdb_9663                  CCC1CC1(O)C=O       3.54591    1.295530    1.108980   2.4971   70.11 -0.2460 -0.0248  0.2212  1125.9919  0.151015 -384.940873 -384.931848 -384.930904 -384.974512  32.600 -1712.066063 -1722.400508 -1732.477048 -1592.791034
9663      gdb_9664                  CCC1NC1(C)C=O       3.44591    1.324980    1.094720   2.2474   73.97 -0.2546 -0.0325  0.2221  1147.7683  0.163624 -365.061755 -365.052519 -365.051574 -365.095799  32.826 -1775.649667 -1786.740261 -1797.409169 -1649.891216
9664      gdb_9665                  CCC1OC1(C)C=O       4.69952    1.122700    1.045290   2.7536   70.25 -0.2533 -0.0334  0.2198  1183.1969  0.150373 -384.942406 -384.933131 -384.932187 -384.976868  32.377 -1713.028034 -1723.205602 -1733.282142 -1594.269446
9665      gdb_9666                  CCN1CC1(C)C=O       4.40174    1.155860    1.086490   3.1108   73.96 -0.2371 -0.0208  0.2164  1170.0381  0.162745 -365.050852 -365.041600 -365.040656 -365.084880  32.999 -1768.807936 -1779.888490 -1790.558026 -1643.039445
9666      gdb_9667                  COC1CC1(C)C=O       3.15394    1.442290    1.327260   2.5769   70.42 -0.2412 -0.0193  0.2219  1025.9922  0.150897 -384.931612 -384.922579 -384.921635 -384.965118  32.111 -1706.254702 -1716.584127 -1726.660667 -1586.896215
9667      gdb_9668                  COC1CC1(O)C=O       3.38840    1.435450    1.365870   2.9985   63.32 -0.2442 -0.0244  0.2198   977.7000  0.127291 -420.853925 -420.845353 -420.844409 -420.886986  30.700 -1521.172177 -1530.013152 -1538.903699 -1414.649387
9668      gdb_9669                  OCC1CC1(O)C=O       3.36522    1.406000    1.351930   3.3637   62.05 -0.2548 -0.0321  0.2227   978.1649  0.128147 -420.863287 -420.854750 -420.853806 -420.896364  30.858 -1527.046917 -1535.909854 -1544.800401 -1420.534166
9669      gdb_9670                   CC1(CO)CC1CO       4.59262    1.044280    0.973040   1.8314   72.12 -0.2577  0.0720  0.3297  1247.9902  0.174910 -386.115297 -386.105537 -386.104593 -386.149704  35.122 -1821.176073 -1832.826405 -1844.088936 -1689.012010
9670      gdb_9671                   CC1(CO)NC1CO       4.59666    1.079750    0.996690   2.2118   68.00 -0.2479  0.0572  0.3051  1207.7031  0.164192 -402.162860 -402.153420 -402.152475 -402.197478  33.857 -1702.418112 -1713.380067 -1724.048975 -1576.763827
9671      gdb_9672                   CC1(CO)OC1CO       4.66540    1.106080    1.016460   0.8253   64.22 -0.2638  0.0739  0.3377  1176.9977  0.151584 -422.049242 -422.040027 -422.039083 -422.083388  33.034 -1643.392733 -1653.607324 -1663.683864 -1524.179828
9672      gdb_9673                   CCC1(C)CC1CO       3.48727    1.148620    1.014730   1.4086   79.08 -0.2557  0.0789  0.3346  1267.5059  0.198589 -350.193179 -350.183295 -350.182351 -350.227658  36.298 -2006.380961 -2019.731215 -2032.179739 -1861.147141
9673      gdb_9674                   CCC1(C)CC1OC       2.84215    1.396650    1.228930   1.0938   78.93 -0.2328  0.0856  0.3184  1151.7708  0.198072 -350.188653 -350.178864 -350.177920 -350.222775  35.898 -2003.540856 -2016.950723 -2029.399247 -1858.083014
9674      gdb_9675                   CCC1(C)NC1CO       3.47623    1.204850    1.054980   2.3276   75.13 -0.2424  0.0711  0.3135  1216.8634  0.187711 -366.241808 -366.232191 -366.231247 -366.276420  35.141 -1888.291925 -1900.920544 -1912.776071 -1749.518937
9675      gdb_9676                   CCC1(C)OC1CO       3.48011    1.231860    1.069160   2.1196   71.46 -0.2587  0.0797  0.3384  1192.0312  0.174696 -386.126030 -386.116394 -386.115450 -386.160854  34.620 -1827.911127 -1839.639270 -1850.901801 -1696.008735
9676      gdb_9677                   CCC1(O)CC1CO       3.73528    1.143900    1.023730   1.9037   71.92 -0.2511  0.0703  0.3214  1222.7813  0.174697 -386.119357 -386.109696 -386.108752 -386.153668  35.252 -1823.723759 -1835.436215 -1846.698746 -1691.499455
9677      gdb_9678                   CCC1(O)CC1OC       3.00106    1.391490    1.231340   0.8127   71.86 -0.2352  0.0719  0.3071  1111.8812  0.174173 -386.113928 -386.104332 -386.103388 -386.148040  34.860 -1820.317013 -1832.070256 -1843.332788 -1687.967835
9678      gdb_9679                   CCC1CC1(C)CC       4.32722    1.035150    0.962640   0.1225   86.22 -0.2549  0.0854  0.3403  1371.0667  0.221932 -314.274307 -314.264177 -314.263233 -314.308935  37.612 -2193.622744 -2208.596364 -2222.230880 -2035.367485
9679      gdb_9680                   CCC1CC1(C)CO       4.47586    1.042050    0.971140   1.3424   79.22 -0.2587  0.0758  0.3345  1308.7357  0.198411 -350.196078 -350.186129 -350.185184 -350.230546  36.374 -2008.200110 -2021.509576 -2033.957472 -1862.959387
9680      gdb_9681                   CCC1CC1(C)OC       4.37215    1.099520    1.013810   1.0057   79.45 -0.2424  0.0871  0.3295  1285.0131  0.197690 -350.189988 -350.180044 -350.179100 -350.224508  36.176 -2004.378580 -2017.691184 -2030.139707 -1859.170488
9681      gdb_9682                   CCC1CC1(O)CC       4.77199    1.044790    0.986440   1.2563   79.13 -0.2497  0.0708  0.3205  1316.4319  0.198215 -350.201679 -350.191830 -350.190886 -350.236008  36.464 -2011.714788 -2025.087005 -2037.535528 -1866.386841
9682      gdb_9683                   CCC1CC1(O)CO       5.00575    1.051430    0.994630   1.9832   72.23 -0.2389  0.0637  0.3027  1254.6095  0.175076 -386.124189 -386.114685 -386.113741 -386.158197  34.912 -1826.755883 -1838.566857 -1849.829389 -1694.341443
9683      gdb_9684                   CCC1NC1(C)CO       4.46830    1.068230    0.980560   1.7060   75.59 -0.2416  0.0636  0.3052  1280.5635  0.187129 -366.241377 -366.231528 -366.230584 -366.276233  35.510 -1888.021469 -1900.504505 -1912.360033 -1749.401593
9684      gdb_9685                   CCC1OC1(C)CC       4.44949    1.091250    1.001420   1.6652   79.08 -0.2533  0.0892  0.3425  1301.8156  0.197569 -350.206091 -350.195998 -350.195054 -350.241370  36.224 -2014.483358 -2027.702462 -2040.150986 -1869.751544
9685      gdb_9686                   CCC1OC1(C)CO       4.54275    1.106120    1.013930   2.0151   71.67 -0.2557  0.0841  0.3398  1236.5817  0.174704 -386.129155 -386.119582 -386.118638 -386.163597  34.528 -1829.872092 -1841.639769 -1852.902300 -1697.729992
9686      gdb_9687                   CCN1CC1(C)CC       4.34264    1.093470    1.012710   1.0414   83.25 -0.2185  0.0834  0.3019  1307.7609  0.209836 -330.311445 -330.301410 -330.300466 -330.346143  36.815 -2068.323002 -2082.467055 -2095.508575 -1916.489042
9687      gdb_9688                   CCN1CC1(C)CO       4.48921    1.094690    1.017840   1.7090   75.73 -0.2258  0.0730  0.2989  1248.5555  0.186722 -366.234000 -366.224322 -366.223377 -366.268265  35.377 -1883.392335 -1895.982675 -1907.837576 -1744.401601
9688      gdb_9689                   COC1(C)CC1CO       3.42680    1.281720    1.109720   1.0211   72.14 -0.2439  0.0809  0.3248  1157.9907  0.174380 -386.110654 -386.100945 -386.100001 -386.145100  34.814 -1818.262548 -1829.944883 -1841.207415 -1686.122958
9689      gdb_9690                   COC1CC1(C)CO       3.27112    1.341980    1.121130   1.5842   72.29 -0.2416  0.0688  0.3105  1145.4360  0.174701 -386.111048 -386.101500 -386.100555 -386.145018  34.625 -1818.509787 -1830.293151 -1841.555055 -1686.071502
9690      gdb_9691                   COC1CC1(C)OC       3.92056    1.254350    1.202420   0.7472   72.23 -0.2346  0.0853  0.3199  1125.7567  0.173751 -386.103651 -386.094011 -386.093066 -386.137713  34.526 -1813.868103 -1825.593736 -1836.855640 -1681.487549
9691      gdb_9692                   COC1CC1(O)CO       4.12350    1.242230    1.170410   2.4021   64.50 -0.2353  0.0655  0.3008  1087.7560  0.151338 -422.036365 -422.027240 -422.026296 -422.070107  33.029 -1635.312299 -1645.583367 -1655.659906 -1515.845881
9692      gdb_9693                   OCC1CC1(O)CO       3.75962    1.282210    1.162710   1.7184   63.88 -0.2579  0.0502  0.3081  1078.3889  0.152038 -422.046861 -422.037542 -422.036598 -422.081406  33.299 -1641.898634 -1652.047964 -1662.124504 -1522.936105
9693      gdb_9694                 CC1(CC=CC1)C#C       3.63621    1.573430    1.540960   0.6268   78.21 -0.2425  0.0237  0.2662   933.5231  0.153162 -310.651355 -310.643429 -310.642485 -310.683129  30.960 -1803.742618 -1814.767951 -1824.844490 -1683.809332
9694      gdb_9695                 CC1(CC=CC1)C#N       3.61836    1.593070    1.558880   4.0524   72.85 -0.2580  0.0092  0.2672   907.2009  0.143083 -326.760627 -326.753077 -326.752132 -326.792225  28.775 -1723.707610 -1734.079706 -1743.562622 -1610.041257
9695      gdb_9696                 CC1(CN=CN1)C#N       3.76990    1.667020    1.589090   3.8381   65.73 -0.2452  0.0096  0.2547   856.1798  0.120157 -358.868128 -358.860752 -358.859808 -358.899614  27.406 -1493.957112 -1502.660034 -1510.957586 -1392.975226
9696      gdb_9697                 CC1(CN=CO1)C#C       3.53533    1.764750    1.626310   1.6262   66.85 -0.2545  0.0158  0.2703   852.4554  0.117986 -362.643523 -362.635925 -362.634980 -362.675477  28.222 -1513.890563 -1522.454806 -1530.751730 -1413.562541
9697      gdb_9698                 CC1(CN=CO1)C#N       3.52319    1.790950    1.645750   3.1646   61.72 -0.2757 -0.0046  0.2711   827.3367  0.107563 -378.748395 -378.741126 -378.740182 -378.780173  26.228 -1431.094515 -1438.976028 -1446.680584 -1337.033426
9698      gdb_9699                 NC1(CC=CC1)C#N       3.12258    1.803110    1.631010   2.9054   69.31 -0.2553  0.0086  0.2639   867.8156  0.132065 -342.803719 -342.796171 -342.795227 -342.835857  28.340 -1602.144056 -1611.628227 -1620.518775 -1495.193932
9699      gdb_9700                 OC1(CC=CC1)C#C       3.83537    1.577380    1.559160   1.1510   71.27 -0.2437  0.0246  0.2683   895.1237  0.129269 -346.576100 -346.568366 -346.567422 -346.607850  29.825 -1620.186195 -1629.554277 -1638.444824 -1513.352788
9700      gdb_9701                 OC1(CC=CC1)C#N       3.81522    1.595630    1.577130   3.3762   66.09 -0.2608  0.0085  0.2693   869.3266  0.119073 -362.683245 -362.675910 -362.674966 -362.714746  27.684 -1538.816475 -1547.545753 -1555.843305 -1438.204192
9701      gdb_9702                 CC1(CC=CC1)C=O       3.57893    1.563730    1.528730   2.6786   72.67 -0.2409 -0.0173  0.2235   930.2889  0.152954 -347.831192 -347.823091 -347.822146 -347.865155  29.743 -1779.916101 -1790.830992 -1800.906904 -1661.100409
9702      gdb_9703                 CC1(CN=CO1)C=O       3.37373    1.821090    1.637360   2.3652   60.93 -0.2538 -0.0409  0.2129   838.0946  0.117806 -399.823811 -399.816139 -399.815195 -399.856582  27.135 -1490.347053 -1498.864232 -1507.161784 -1390.275682
9703      gdb_9704                 OC1(CC=CC1)C=O       3.81693    1.582980    1.570100   2.3298   65.85 -0.2494 -0.0349  0.2145   881.9387  0.129850 -383.761467 -383.753992 -383.753048 -383.793575  28.065 -1599.829803 -1609.359782 -1618.250330 -1492.965020
9704      gdb_9705                 CC1(CCC=C1)C#C       3.55020    1.581780    1.525930   0.7957   79.03 -0.2434  0.0177  0.2611   943.1804  0.153202 -310.650655 -310.642600 -310.641656 -310.682704  31.078 -1803.303361 -1814.247746 -1824.324285 -1683.542641
9705      gdb_9706                 CC1(CCC=C1)C#N       3.06738    1.788360    1.597270   4.0785   73.42 -0.2635 -0.0023  0.2612   899.0160  0.143005 -326.760014 -326.752308 -326.751364 -326.791962  28.936 -1723.322947 -1733.597151 -1743.080695 -1609.876222
9706      gdb_9707                 CC1(CNC=N1)C#N       3.65185    1.701300    1.619580   5.4272   65.93 -0.2443  0.0030  0.2473   852.1274  0.120278 -358.868473 -358.861031 -358.860086 -358.900128  27.443 -1494.173603 -1502.835109 -1511.132033 -1393.297766
9707      gdb_9708                 CC1(COC=N1)C#C       3.50519    1.748810    1.609550   1.5126   66.92 -0.2577  0.0118  0.2695   858.1067  0.118150 -362.640351 -362.632696 -362.631752 -362.672527  28.223 -1511.900104 -1520.428579 -1528.726131 -1411.711390
9708      gdb_9709                 CC1(COC=N1)C#N       3.49875    1.773480    1.629430   4.0326   61.78 -0.2783 -0.0088  0.2695   832.6168  0.107832 -378.746940 -378.739637 -378.738693 -378.778868  26.164 -1430.181490 -1438.041668 -1445.746223 -1336.214527
9709      gdb_9710                 CC1(NCC=C1)C#N       3.17044    1.824500    1.628560   3.3473   70.47 -0.2395 -0.0068  0.2327   870.6351  0.131213 -342.799133 -342.791480 -342.790536 -342.830945  28.574 -1599.266300 -1608.684582 -1617.575130 -1492.111608
9710      gdb_9711                 CC1(OCC=C1)C#C       3.29914    1.797600    1.630250   1.5736   72.19 -0.2449  0.0065  0.2514   876.2298  0.128607 -346.570768 -346.562881 -346.561937 -346.602804  29.693 -1616.840317 -1626.112390 -1635.002937 -1510.186377
9711      gdb_9712                 CC1(OCC=C1)C#N       3.30637    1.818390    1.648940   4.3967   66.86 -0.2658 -0.0136  0.2522   851.2043  0.118359 -362.678233 -362.670705 -362.669761 -362.710060  27.627 -1535.671400 -1544.279569 -1552.577120 -1435.263685
9712      gdb_9713                 NC1(CCC=C1)C#N       3.58652    1.613180    1.556650   4.6970   70.49 -0.2524 -0.0075  0.2448   894.8554  0.131971 -342.801877 -342.794225 -342.793281 -342.833925  28.540 -1600.988185 -1610.407095 -1619.297642 -1493.981585
9713      gdb_9714                 OC1(CCC=C1)C#C       3.23787    1.741440    1.589300   1.1301   71.94 -0.2479  0.0074  0.2553   887.3043  0.129458 -346.575629 -346.567772 -346.566827 -346.607648  29.898 -1619.890638 -1629.181536 -1638.071456 -1513.226031
9714      gdb_9715                 OC1(CCC=C1)C#N       3.73788    1.600600    1.562610   3.8790   66.99 -0.2714 -0.0170  0.2545   877.8990  0.119126 -362.683109 -362.675619 -362.674675 -362.714916  27.818 -1538.731134 -1547.363148 -1555.660699 -1438.310869
9715      gdb_9716                 CC1(CCC=C1)C=O       3.55080    1.568700    1.516020   2.8194   73.68 -0.2365 -0.0262  0.2102   937.6302  0.153222 -347.831725 -347.823656 -347.822712 -347.864396  29.816 -1780.250563 -1791.185535 -1801.262074 -1660.624130
9716      gdb_9717                 CC1(COC=N1)C=O       3.14395    1.912050    1.655420   1.9337   61.61 -0.2493 -0.0342  0.2151   833.4332  0.118354 -399.823657 -399.816097 -399.815153 -399.855934  26.946 -1490.250416 -1498.837877 -1507.135428 -1389.869057
9717      gdb_9718                 CC1(OCC=C1)C=O       3.77239    1.628500    1.565990   3.0102   67.04 -0.2338 -0.0347  0.1991   885.3362  0.128584 -383.753667 -383.745750 -383.744806 -383.786243  28.557 -1594.935233 -1604.187853 -1613.078400 -1488.364124
9718      gdb_9719                 OC1(CCC=C1)C=O       3.87783    1.552850    1.541910   2.6445   66.67 -0.2505 -0.0404  0.2101   895.5582  0.130152 -383.762050 -383.754583 -383.753639 -383.793983  28.025 -1600.195641 -1609.730640 -1618.621187 -1493.221044
9719      gdb_9720                  CC1(CCCC1)C#C       2.65584    1.901370    1.587980   0.5855   79.44 -0.2555  0.0579  0.3134   948.4715  0.177072 -311.858700 -311.850176 -311.849231 -311.891492  32.592 -1933.510851 -1945.938039 -1957.199943 -1800.845408
9720      gdb_9721                  CC1(CCCC1)C#N       2.69195    1.906340    1.606500   3.9309   74.20 -0.3067  0.0398  0.3465   924.4715  0.166976 -327.968224 -327.960074 -327.959130 -328.000763  30.450 -1853.633976 -1865.406672 -1876.076207 -1727.187147
9721      gdb_9722                  CC1(CCCN1)C#N       2.88833    1.834890    1.598000   4.7616   70.99 -0.2496  0.0338  0.2834   910.3853  0.155569 -344.005794 -343.997790 -343.996846 -344.038711  29.775 -1728.605317 -1739.580450 -1749.656989 -1608.773061
9722      gdb_9723                  CC1(CCCO1)C#C       2.77771    1.964530    1.639090   1.4423   72.67 -0.2513  0.0460  0.2973   899.7006  0.152865 -347.781569 -347.773216 -347.772272 -347.814660  31.050 -1748.777222 -1759.533981 -1769.610521 -1629.414342
9723      gdb_9724                  CC1(CCCO1)C#N       2.85065    1.942790    1.642610   4.0180   67.76 -0.2733  0.0288  0.3021   879.8673  0.142544 -363.889610 -363.881641 -363.880697 -363.922190  29.059 -1667.969750 -1678.078293 -1687.561836 -1554.663588
9724      gdb_9725                  CC1(CCOC1)C#C       3.62506    1.543740    1.481940   0.9819   73.02 -0.2507  0.0527  0.3035   945.9598  0.153409 -347.777330 -347.769145 -347.768200 -347.810034  30.774 -1746.117211 -1756.979392 -1767.055304 -1626.511486
9725      gdb_9726                  CC1(CCOC1)C#N       3.58126    1.568920    1.497540   3.1072   67.81 -0.2726  0.0337  0.3063   919.2779  0.143294 -363.885542 -363.877750 -363.876806 -363.917972  28.622 -1665.417044 -1675.636655 -1685.120199 -1552.016755
9726      gdb_9727                  CC1(COCO1)C#C       3.48479    1.695990    1.563160   1.0297   66.06 -0.2599  0.0316  0.2915   885.6754  0.129184 -383.702932 -383.695030 -383.694086 -383.735343  29.209 -1563.098564 -1572.360596 -1581.251144 -1456.423916
9727      gdb_9728                  CC1(COCO1)C#N       3.44947    1.726970    1.582110   2.9818   60.99 -0.2866  0.0112  0.2978   859.6673  0.118828 -399.809046 -399.801470 -399.800526 -399.841310  27.206 -1481.081882 -1489.659303 -1497.956854 -1380.692365
9728      gdb_9729                  CC1(OCCO1)C#C       2.88025    2.066330    1.709810   1.1391   65.61 -0.2581  0.0405  0.2986   846.4477  0.128841 -383.706378 -383.698309 -383.697365 -383.739058  29.398 -1565.260960 -1574.418198 -1583.308746 -1458.755112
9729      gdb_9730                  CC1(OCCO1)C#N       2.90699    2.078020    1.726810   3.4347   60.76 -0.2894  0.0227  0.3120   823.8258  0.118345 -399.812838 -399.805021 -399.804076 -399.845644  27.513 -1483.461396 -1491.887587 -1500.184511 -1383.411989
9730      gdb_9731                C1CCC(C1)(C#N)N       2.74430    1.900060    1.616460   2.8433   70.90 -0.2663  0.0290  0.2954   901.9288  0.156072 -344.012490 -344.004427 -344.003483 -344.045219  29.981 -1732.807118 -1743.745227 -1753.821767 -1612.856890
9731      gdb_9732                  NC1(CCOC1)C#N       3.37989    1.655870    1.517920   4.2376   64.41 -0.2626  0.0233  0.2859   893.4728  0.131969 -379.924568 -379.916849 -379.915905 -379.957263  28.315 -1541.302039 -1550.678278 -1559.568825 -1434.445413
9732      gdb_9733                  C#CC1(CCCC1)O       3.79535    1.503050    1.471370   1.1037   73.24 -0.2588  0.0412  0.3000   954.1421  0.153374 -347.784939 -347.776699 -347.775755 -347.817812  31.362 -1750.891927 -1761.719595 -1771.796134 -1631.392251
9733      gdb_9734                C1CCC(C1)(C#N)O       3.75385    1.520780    1.485770   3.5882   68.00 -0.2964  0.0222  0.3186   928.2423  0.143182 -363.892389 -363.884562 -363.883617 -363.924941  29.212 -1669.713598 -1679.911246 -1689.394163 -1556.389865
9734      gdb_9735                  OC1(CCOC1)C#C       3.97697    1.540130    1.491500   1.5176   66.32 -0.2467  0.0311  0.2778   904.9551  0.129280 -383.701937 -383.693868 -383.692924 -383.734548  29.761 -1562.474192 -1571.631431 -1580.521979 -1455.925046
9735      gdb_9736                  OC1(CCOC1)C#N       3.92551    1.559760    1.504460   2.2713   61.26 -0.2660  0.0111  0.2771   879.7496  0.118971 -399.807709 -399.800004 -399.799060 -399.840419  27.664 -1480.242903 -1488.739375 -1497.036926 -1380.133254
9736      gdb_9737                  CC1(CCCC1)C=O       3.16606    1.593210    1.496320   2.7968   74.19 -0.2429 -0.0164  0.2265   975.7123  0.177012 -349.036161 -349.027600 -349.026656 -349.069507  31.455 -1908.193373 -1920.596716 -1931.859248 -1775.619547
9737      gdb_9738                  CC1(CCCO1)C=O       2.90267    1.886900    1.583240   2.0813   67.72 -0.2373 -0.0242  0.2131   902.1824  0.152729 -384.963366 -384.955099 -384.954155 -384.996584  29.948 -1726.180623 -1736.990720 -1747.067260 -1606.641413
9738      gdb_9739                  CC1(CCOC1)C=O       3.68085    1.505450    1.441290   2.2128   68.04 -0.2501 -0.0208  0.2294   950.0218  0.153414 -384.957318 -384.949218 -384.948274 -384.990481  29.466 -1722.385448 -1733.300340 -1743.376879 -1602.811726
9739      gdb_9740                  CC1(COCO1)C=O       3.15806    1.856660    1.589660   2.3270   60.47 -0.2488 -0.0321  0.2166   863.2875  0.128941 -420.884193 -420.876207 -420.875263 -420.917078  28.193 -1540.165620 -1549.374314 -1558.264862 -1433.532388
9740      gdb_9741                  CC1(OCCO1)C=O       3.78308    1.631340    1.557660   3.5120   61.24 -0.2422 -0.0305  0.2117   884.4507  0.128564 -420.886641 -420.878556 -420.877612 -420.919780  28.498 -1541.701762 -1550.848333 -1559.738880 -1435.227917
9741      gdb_9742                C1CCC(C1)(C=O)O       4.07553    1.471440    1.412760   2.3884   68.39 -0.2644 -0.0337  0.2308   955.7934  0.153790 -384.970246 -384.962318 -384.961373 -385.003159  29.641 -1730.497885 -1741.520708 -1751.596620 -1610.767285
9742      gdb_9743                  OC1(CCOC1)C=O       4.05822    1.499440    1.452290   1.4655   61.66 -0.2637 -0.0400  0.2237   908.8094  0.130160 -420.887735 -420.880179 -420.879235 -420.920217  27.807 -1542.388257 -1551.866780 -1560.757328 -1435.502139
9743      gdb_9744                  CC1(CO)CC=CC1       3.14207    1.639570    1.486570   1.4729   75.02 -0.2356  0.0295  0.2651   966.8548  0.177192 -349.016731 -349.008427 -349.007482 -349.049049  32.105 -1896.000873 -1908.565486 -1919.827390 -1762.781968
9744      gdb_9745                  CC1(CO)CN=CO1       3.52422    1.686390    1.552960   0.5348   63.56 -0.2512  0.0183  0.2695   889.7035  0.142359 -401.016134 -401.008238 -401.007294 -401.048490  29.216 -1610.688846 -1620.842569 -1630.326113 -1496.986098
9745      gdb_9746                  CCC1(C)CC=CC1       3.55723    1.475420    1.399030   0.1426   82.17 -0.2342  0.0313  0.2656  1042.6584  0.200566 -313.092561 -313.084009 -313.083065 -313.125078  33.389 -2079.918114 -2094.104837 -2106.553361 -1933.709144
9746      gdb_9747                  CCC1(C)CN=CO1       3.50559    1.622590    1.514280   1.9542   70.76 -0.2442  0.0283  0.2725   950.7639  0.165588 -365.092129 -365.083856 -365.082911 -365.124933  30.745 -1794.709625 -1806.404511 -1817.073419 -1668.173063
9747      gdb_9748                  CCC1(O)CC=CC1       3.76400    1.501910    1.408500   1.3844   75.25 -0.2374  0.0307  0.2681  1000.4762  0.176642 -349.021746 -349.013342 -349.012397 -349.054300  32.382 -1899.147831 -1911.649693 -1922.911597 -1766.077017
9748      gdb_9749                  COC1(C)CC=CC1       3.66527    1.562300    1.488050   0.9897   75.57 -0.2374  0.0279  0.2653   972.6219  0.176537 -349.010128 -349.001798 -349.000854 -349.042547  31.883 -1891.857431 -1904.405729 -1915.668260 -1758.701904
9749      gdb_9750                  COC1(C)CN=CO1       3.57342    1.754090    1.632900   2.4413   64.21 -0.2547  0.0244  0.2791   877.3940  0.141682 -401.014611 -401.006652 -401.005708 -401.046885  29.167 -1609.733150 -1619.847340 -1629.330884 -1495.978946
9750      gdb_9751                  OCC1(O)CC=CC1       3.49628    1.619470    1.493070   2.2533   68.15 -0.2356  0.0291  0.2647   925.1977  0.153709 -384.946682 -384.938661 -384.937717 -384.978944  30.736 -1715.711262 -1726.675727 -1736.752267 -1595.572154
9751      gdb_9752                  CC1(CO)CCC=C1       3.16107    1.610650    1.472550   1.6035   75.71 -0.2379  0.0161  0.2539   978.6020  0.177250 -349.016525 -349.008088 -349.007144 -349.049125  32.219 -1895.871606 -1908.352760 -1919.615292 -1762.829658
9752      gdb_9753                  CC1(CO)COC=N1       3.56583    1.650970    1.523390   1.9266   64.12 -0.2515  0.0116  0.2631   898.0850  0.142722 -401.013469 -401.005624 -401.004680 -401.045797  28.983 -1609.016535 -1619.202261 -1628.685804 -1495.296216
9753      gdb_9754                  CC1(CO)OCC=C1       3.40772    1.695930    1.543410   2.5514   69.13 -0.2349  0.0096  0.2445   913.9491  0.153274 -384.943735 -384.935663 -384.934718 -384.976027  30.453 -1713.861993 -1724.794455 -1734.870367 -1593.741711
9754      gdb_9755                  CCC1(C)CCC=C1       3.08414    1.585010    1.449880   0.1472   83.02 -0.2347  0.0278  0.2625  1034.0367  0.200582 -313.092383 -313.083666 -313.082722 -313.125250  33.570 -2079.806417 -2093.889601 -2106.338125 -1933.817076
9755      gdb_9756                  CCC1(C)COC=N1       3.57246    1.571480    1.480860   1.3446   71.30 -0.2466  0.0248  0.2714   963.6098  0.165717 -365.087818 -365.079510 -365.078565 -365.120764  30.726 -1792.004434 -1803.677357 -1814.346265 -1665.556978
9756      gdb_9757                  CCC1(C)OCC=C1       3.39966    1.617460    1.500000   1.3546   76.49 -0.2293  0.0194  0.2487   978.5952  0.176060 -349.018527 -349.009946 -349.009002 -349.051427  32.265 -1897.127879 -1909.518672 -1920.781204 -1764.274184
9757      gdb_9758                  CCC1(O)CCC=C1       3.78844    1.480930    1.394720   1.2123   76.22 -0.2448  0.0160  0.2608  1013.6886  0.176633 -349.021748 -349.013132 -349.012188 -349.054604  32.624 -1899.149086 -1911.517916 -1922.780447 -1766.267780
9758      gdb_9759                  COC1(C)CCC=C1       3.12274    1.719700    1.560780   0.9574   76.58 -0.2422  0.0163  0.2585   958.3728  0.176322 -349.010336 -349.001762 -349.000818 -349.043328  32.128 -1891.987953 -1904.383138 -1915.645670 -1759.191989
9759      gdb_9760                  COC1(C)OCC=C1       3.47017    1.742570    1.618710   0.7881   69.38 -0.2495  0.0132  0.2627   904.6323  0.152315 -384.941654 -384.933417 -384.932473 -384.974085  30.573 -1712.556147 -1723.385070 -1733.461610 -1592.523088
9760      gdb_9761                  OCC1(O)CCC=C1       3.88414    1.520500    1.422110   2.2027   69.15 -0.2391  0.0264  0.2654   954.1057  0.153757 -384.946468 -384.938320 -384.937376 -384.978981  30.830 -1715.576976 -1726.461747 -1736.538286 -1595.595372
9761      gdb_9762                   CC1(CCCC1)CO       2.88708    1.650670    1.455910   1.3366   76.94 -0.2631  0.0701  0.3332  1012.1329  0.200987 -350.221776 -350.212779 -350.211835 -350.255296  33.851 -2024.325836 -2038.232691 -2050.681214 -1878.490235
9762      gdb_9763                   CC1(CO)CCCO1       3.09132    1.657960    1.535450   2.7184   70.27 -0.2440  0.0753  0.3193   958.7160  0.177503 -386.153317 -386.144975 -386.144031 -386.185982  31.769 -1845.033965 -1857.574105 -1868.836636 -1711.776781
9763      gdb_9764                   CC1(CO)CCOC1       3.17640    1.623740    1.437250   1.7827   70.17 -0.2463  0.0710  0.3173   976.2071  0.177325 -386.143089 -386.134491 -386.133547 -386.176116  32.030 -1838.615803 -1850.995300 -1862.257832 -1705.585777
9764      gdb_9765                   CC1(CO)COCO1       3.21545    1.694960    1.555420   1.6757   63.12 -0.2541  0.0826  0.3367   911.7197  0.153629 -422.075615 -422.067476 -422.066532 -422.108170  30.118 -1659.942028 -1670.831819 -1680.908358 -1539.730756
9765      gdb_9766                   CC1(OCCO1)CO       2.61452    2.165800    1.690220   1.8121   63.32 -0.2445  0.0787  0.3231   868.7740  0.153372 -422.080093 -422.071946 -422.071002 -422.112483  30.354 -1662.752013 -1673.636784 -1683.713324 -1542.437202
9766      gdb_9767                   CCC1(CCCC1)C       3.47009    1.399940    1.332380   0.0402   83.90 -0.2951  0.0718  0.3669  1108.7684  0.224451 -314.298441 -314.289284 -314.288340 -314.331855  35.109 -2208.767047 -2224.351233 -2237.985748 -2049.749991
9767      gdb_9768                   CCC1(C)CCCO1       3.08230    1.583210    1.488940   1.4087   77.59 -0.2382  0.0788  0.3171  1024.3627  0.200327 -350.227340 -350.218472 -350.217528 -350.260811  33.572 -2027.817296 -2041.805099 -2054.253623 -1881.950947
9768      gdb_9769                   CCC1(C)CCOC1       3.49734    1.423590    1.382090   1.5098   76.97 -0.2448  0.0756  0.3203  1057.0689  0.200813 -350.218581 -350.209736 -350.208792 -350.252204  33.236 -2022.320945 -2036.323181 -2048.771704 -1876.549977
9769      gdb_9770                   CCC1(C)COCO1       3.15395    1.644330    1.515320   1.1766   70.36 -0.2501  0.0822  0.3323   972.7256  0.176582 -386.150673 -386.142040 -386.141096 -386.183897  31.830 -1843.374831 -1855.732366 -1866.994897 -1710.468425
9770      gdb_9771                   CCC1(OCCO1)C       2.70700    1.997680    1.620380   0.8597   70.32 -0.2473  0.0839  0.3312   929.9237  0.176192 -386.157019 -386.148374 -386.147430 -386.189978  32.113 -1847.357003 -1859.707008 -1870.969539 -1714.284307
9771      gdb_9772                   CCC1(CCCC1)O       3.63689    1.424970    1.354820   1.3079   77.22 -0.2581  0.0681  0.3261  1063.6760  0.200803 -350.229944 -350.221092 -350.220148 -350.263489  33.873 -2029.451330 -2043.449173 -2055.897697 -1883.631416
9772      gdb_9773                   CCC1(O)CCOC1       3.77350    1.471690    1.372840   1.7454   70.20 -0.2411  0.0613  0.3024  1010.5890  0.176687 -386.148034 -386.139313 -386.138369 -386.181324  32.353 -1841.718835 -1854.021149 -1865.283680 -1708.853844
9773      gdb_9774                   CC1(CCCC1)OC       3.04820    1.668110    1.478020   1.0010   77.60 -0.2447  0.0797  0.3244  1009.8247  0.200420 -350.217769 -350.208877 -350.207933 -350.251479  33.521 -2021.811408 -2035.784151 -2048.232674 -1876.095033
9774      gdb_9775                   COC1(C)CCCO1       3.21127    1.749340    1.557050   0.5004   70.53 -0.2556  0.0858  0.3415   948.2129  0.176803 -386.153576 -386.145008 -386.144064 -386.186784  31.820 -1845.196490 -1857.594812 -1868.857344 -1712.280043
9775      gdb_9776                   COC1(C)CCOC1       3.49901    1.511180    1.481710   1.0289   70.38 -0.2425  0.0847  0.3272   985.6545  0.176830 -386.134928 -386.126368 -386.125424 -386.168321  31.683 -1833.494702 -1845.898045 -1857.160576 -1700.694345
9776      gdb_9777                 C1CCC(C1)(CO)O       3.75443    1.458710    1.381800   2.1435   70.35 -0.2526  0.0646  0.3172  1002.2004  0.177772 -386.154689 -386.146264 -386.145320 -386.187560  32.226 -1845.894907 -1858.382964 -1869.645495 -1712.766990
9777      gdb_9778                   OCC1(O)CCOC1       3.49754    1.586510    1.433480   2.3877   63.11 -0.2436  0.0596  0.3032   940.0381  0.154033 -422.072856 -422.064681 -422.063737 -422.105651  30.519 -1658.210730 -1669.077931 -1679.154471 -1538.150061
9778      gdb_9779                CC(C#C)C1(C)CC1       2.89015    1.565680    1.386010   0.5489   80.24 -0.2583  0.0534  0.3117  1031.3587  0.174714 -311.830634 -311.821424 -311.820480 -311.863868  34.980 -1915.899184 -1927.895901 -1939.158432 -1783.511100
9779      gdb_9780                CC(C#C)C1(C)CO1       2.99314    1.756220    1.348660   1.7250   72.86 -0.2537  0.0509  0.3046   979.2953  0.150571 -347.754791 -347.745768 -347.744824 -347.788285  33.346 -1731.973786 -1742.310114 -1752.386653 -1612.863792
9780      gdb_9781                CC(C#C)C1(O)CC1       3.03554    1.628620    1.404310   1.0128   73.33 -0.2516  0.0449  0.2964   979.1464  0.151102 -347.757941 -347.749089 -347.748145 -347.790829  33.627 -1733.950439 -1744.394071 -1754.470611 -1614.460175
9781      gdb_9782                CC(C#N)C1(C)CC1       2.89974    1.579390    1.399940   3.9251   75.05 -0.2880  0.0351  0.3231  1005.2221  0.164511 -327.939969 -327.931107 -327.930162 -327.973078  32.876 -1835.903709 -1847.229619 -1857.898527 -1709.814560
9782      gdb_9783                CC(C#N)C1(C)CN1       2.90367    1.854610    1.330870   3.3045   71.33 -0.2539  0.0250  0.2789   966.2338  0.153213 -343.980459 -343.971753 -343.970809 -344.013570  31.940 -1712.707377 -1723.241998 -1733.318537 -1592.996857
9783      gdb_9784                CC(C#N)C1(C)CO1       2.98973    1.783480    1.368870   4.1574   67.76 -0.2775  0.0316  0.3090   951.0738  0.140342 -363.863260 -363.854593 -363.853648 -363.896556  31.257 -1651.434888 -1661.105429 -1670.588345 -1538.578022
9784      gdb_9785                CC(C#N)C1(O)CC1       3.01467    1.614440    1.400930   4.9733   68.20 -0.2772  0.0333  0.3105   965.0221  0.140624 -363.863207 -363.854600 -363.853656 -363.896141  31.756 -1651.401630 -1661.109822 -1670.593365 -1538.317606
9785      gdb_9786                CC1(CC1)C(N)C#N       2.91442    1.816800    1.333750   2.7310   71.65 -0.2677  0.0280  0.2957   967.2060  0.153700 -343.982816 -343.974098 -343.973154 -344.015777  32.367 -1714.186416 -1724.713507 -1734.790046 -1594.381770
9786      gdb_9787                CC1(CC1)C(O)C#C       2.99328    1.573200    1.410340   1.3754   73.22 -0.2628  0.0318  0.2946   986.7435  0.151041 -347.753323 -347.744257 -347.743313 -347.786565  33.801 -1731.052602 -1741.361948 -1751.438487 -1611.784477
9787      gdb_9788                CC1(CC1)C(O)C#N       2.92783    1.839910    1.341400   3.5384   67.86 -0.2939  0.0135  0.3074   946.6177  0.140957 -363.860817 -363.852274 -363.851329 -363.893586  31.553 -1649.901884 -1659.650236 -1669.133152 -1536.714320
9788      gdb_9789                CC1(CN1)C(N)C#N       3.02500    1.783110    1.348640   5.3377   68.02 -0.2593  0.0274  0.2867   946.7146  0.142481 -360.023277 -360.014800 -360.013856 -360.056012  31.398 -1590.971886 -1600.761026 -1610.244570 -1477.402797
9789      gdb_9790                CC1(CN1)C(O)C#C       3.13331    1.764690    1.343420   2.8208   69.55 -0.2564  0.0411  0.2975   950.6588  0.140554 -363.799320 -363.790851 -363.789907 -363.831858  32.113 -1611.311963 -1621.106751 -1630.590294 -1497.979445
9790      gdb_9791                CC1(CN1)C(O)C#N       3.15651    1.788350    1.351970   4.8254   64.55 -0.2757  0.0213  0.2969   924.4206  0.130267 -379.906936 -379.898835 -379.897890 -379.939299  29.988 -1530.237800 -1539.374331 -1548.264251 -1423.172842
9791      gdb_9792                CC1(CO1)C(N)C#N       3.07721    1.801250    1.349780   5.2980   64.34 -0.2670  0.0199  0.2869   929.1146  0.129554 -379.904457 -379.896029 -379.895085 -379.937237  30.763 -1528.682205 -1537.613541 -1546.504088 -1421.878918
9792      gdb_9793                CC1(CO1)C(O)C#C       3.16779    1.784190    1.350690   1.7548   65.79 -0.2673  0.0324  0.2997   932.2422  0.127560 -383.680973 -383.672497 -383.671553 -383.713621  31.598 -1549.319093 -1558.220936 -1567.111484 -1442.793166
9793      gdb_9794                CC1(CO1)C(O)C#N       3.00379    1.886860    1.340560   3.9645   60.88 -0.2821  0.0048  0.2869   911.4321  0.116625 -399.782761 -399.774332 -399.773388 -399.815725  30.075 -1464.587808 -1472.629964 -1480.927515 -1364.637547
9794      gdb_9795                NC(C#N)C1(N)CC1       3.06755    1.614240    1.430060   3.1927   68.29 -0.2464  0.0342  0.2806   950.6318  0.142817 -360.027714 -360.019122 -360.018178 -360.060511  31.950 -1593.756143 -1603.473120 -1612.956664 -1480.225960
9795      gdb_9796                NC(C#N)C1(O)CC1       3.03229    1.652150    1.403270   3.8609   64.87 -0.2717  0.0249  0.2966   939.9197  0.130109 -379.906246 -379.897806 -379.896862 -379.939165  31.008 -1529.804819 -1538.728624 -1547.619172 -1423.088756
9796      gdb_9797                NC1(CC1)C(O)C#N       3.05325    1.623110    1.434880   2.6875   64.91 -0.2581  0.0093  0.2674   933.4483  0.129918 -379.906189 -379.897720 -379.896776 -379.939033  31.218 -1529.769051 -1538.674658 -1547.565206 -1423.005924
9797      gdb_9798                OC(C#C)C1(O)CC1       3.12124    1.750260    1.356940   2.1503   66.15 -0.2517  0.0220  0.2737   933.0647  0.127497 -383.678912 -383.670317 -383.669373 -383.711622  32.422 -1548.025797 -1556.852967 -1565.743514 -1441.538775
9798      gdb_9799                OC(C#N)C1(O)CC1       3.06808    1.661700    1.419450   4.3522   61.16 -0.2865  0.0127  0.2992   918.4259  0.117151 -399.783721 -399.775367 -399.774423 -399.816634  30.296 -1465.190217 -1473.279435 -1481.576987 -1365.207953
9799      gdb_9800                CC(C=O)C1(C)CC1       2.66309    1.604780    1.355270   2.6823   75.10 -0.2401 -0.0199  0.2202  1036.3628  0.174541 -349.007313 -348.998011 -348.997066 -349.041592  33.881 -1890.090993 -1902.029352 -1913.291256 -1758.102633
9800      gdb_9801                CC(C=O)C1(C)CN1       2.89344    1.593840    1.304360   1.3594   71.70 -0.2426 -0.0296  0.2130  1022.2616  0.163188 -365.046381 -365.037255 -365.036311 -365.080335  32.994 -1766.002344 -1777.161964 -1787.831499 -1640.187417
9801      gdb_9802                CC(C=O)C1(C)CO1       2.98513    1.637260    1.296660   2.4459   67.94 -0.2457 -0.0243  0.2215  1001.0485  0.150544 -384.932550 -384.923504 -384.922559 -384.966622  32.227 -1706.843305 -1717.164573 -1727.240485 -1587.839988
9802      gdb_9803                CC(C=O)C1(O)CC1       2.92703    1.544160    1.331360   3.3481   68.18 -0.2371 -0.0180  0.2191  1007.4641  0.150797 -384.933577 -384.924554 -384.923609 -384.967570  32.731 -1707.487757 -1717.823458 -1727.899370 -1588.434867
9803      gdb_9804                CC1(CC1)C(O)C=O       3.48457    1.428350    1.376040   2.2508   68.24 -0.2642 -0.0373  0.2269   994.5048  0.151552 -384.938520 -384.929888 -384.928944 -384.971530  31.910 -1710.589534 -1721.170591 -1731.247130 -1590.919803
9804      gdb_9805                CC1(CN1)C(O)C=O       3.25363    1.601550    1.405550   3.6235   64.74 -0.2460 -0.0331  0.2129   950.8542  0.140356 -400.978180 -400.969712 -400.968768 -401.011280  30.956 -1586.872370 -1596.667158 -1606.150701 -1473.636488
9805      gdb_9806                CC1(CO1)C(O)C=O       3.34209    1.691790    1.298800   1.1211   60.83 -0.2672 -0.0436  0.2236   944.0571  0.127278 -420.861933 -420.853469 -420.852524 -420.895132  30.399 -1526.197269 -1535.106015 -1543.995935 -1419.761075
9806      gdb_9807                CC1(CC1)N(C)C=O       3.31588    1.454250    1.372350   3.8553   72.51 -0.2382  0.0292  0.2673  1017.2519  0.164223 -365.077003 -365.068070 -365.067126 -365.110387  32.543 -1785.217924 -1796.498654 -1807.168189 -1659.045317
9807      gdb_9808                OC(C=O)C1(O)CC1       3.36526    1.610840    1.353240   1.8476   61.13 -0.2597 -0.0416  0.2181   936.3545  0.127806 -420.861889 -420.853561 -420.852617 -420.894650  30.777 -1526.169659 -1535.163745 -1544.054293 -1419.458616
9808      gdb_9809               CC1(CC1)C(=O)C#C       3.56076    1.691130    1.269090   2.8056   72.73 -0.2603 -0.0569  0.2034   961.7110  0.128005 -346.576599 -346.568209 -346.567264 -346.609515  30.885 -1620.499322 -1629.455758 -1638.345678 -1514.397590
9809      gdb_9810               CC1(CC1)C(=O)C#N       3.56703    1.701460    1.275430   4.1643   67.37 -0.2907 -0.0843  0.2064   938.2275  0.117399 -362.677855 -362.669734 -362.668790 -362.710695  29.108 -1535.434202 -1543.670257 -1551.967809 -1435.662153
9810      gdb_9811               CC1(CN1)C(=O)C#C       3.60156    1.694890    1.275450   4.0287   68.86 -0.2518 -0.0631  0.1887   943.4911  0.116521 -362.610968 -362.602677 -362.601733 -362.644162  30.043 -1493.462007 -1501.591386 -1509.888938 -1393.912097
9811      gdb_9812               CC1(CN1)C(=O)C#N       3.63273    1.704530    1.275720   4.6008   63.68 -0.2738 -0.0914  0.1824   920.9599  0.105852 -378.711559 -378.703533 -378.702589 -378.744746  28.281 -1407.979594 -1415.386083 -1423.090638 -1314.802665
9812      gdb_9813               CC1(CO1)C(=O)C#C       3.20182    1.924940    1.324320   2.2706   64.87 -0.2647 -0.0669  0.1979   903.3007  0.103637 -382.496871 -382.488608 -382.487664 -382.529721  29.418 -1434.136051 -1441.394448 -1449.099004 -1341.107842
9813      gdb_9814               CC1(CO1)C(=O)C#N       3.22156    1.947660    1.336100   4.0202   59.87 -0.2944 -0.0956  0.1987   878.5823  0.093007 -398.596642 -398.588665 -398.587721 -398.629320  27.658 -1348.139081 -1354.687765 -1361.799324 -1261.380314
9814      gdb_9815               C#CC(=O)C1(CC1)O       3.70362    1.707440    1.292220   2.4771   66.11 -0.2562 -0.0631  0.1932   918.9089  0.103980 -382.499752 -382.491556 -382.490612 -382.532508  29.885 -1435.943905 -1443.244345 -1450.948900 -1342.856710
9815      gdb_9816               C1CC1(C(=O)C#N)O       3.72353    1.713120    1.297170   3.9450   60.80 -0.2851 -0.0896  0.1955   896.9730  0.093465 -398.600221 -398.592382 -398.591437 -398.632737  28.007 -1350.384935 -1357.020215 -1364.131147 -1263.524512
9816      gdb_9817               CC1(CC1)C(=O)C=O       3.24148    1.801890    1.282610   1.6925   66.59 -0.2481 -0.0918  0.1564   945.1734  0.128136 -383.749751 -383.741439 -383.740495 -383.783242  29.756 -1592.477907 -1601.482662 -1610.373209 -1486.480970
9817      gdb_9818               CC1(CN1)C(=O)C=O       2.91211    1.862330    1.465400   2.2970   62.10 -0.2448 -0.0956  0.1491   893.9453  0.116452 -399.785113 -399.776753 -399.775809 -399.818547  29.150 -1466.063709 -1474.149163 -1482.446714 -1366.408378
9818      gdb_9819               CC1(CO1)C(=O)C=O       2.95629    1.880510    1.457990   1.8604   58.59 -0.2539 -0.1049  0.1490   878.8815  0.103562 -419.665059 -419.656738 -419.655794 -419.698699  28.479 -1402.999682 -1410.221056 -1417.925611 -1310.211182
9819      gdb_9820               C1CC1(C(=O)C=O)O       3.29496    1.869990    1.353360   0.5660   60.06 -0.2500 -0.1030  0.1470   885.7809  0.104460 -419.675906 -419.668070 -419.667126 -419.708355  28.412 -1409.806273 -1417.331988 -1425.036543 -1316.270409
9820      gdb_9821                CC1(CC1)C(=O)CO       3.76634    1.447080    1.154430   3.3881   69.01 -0.2642 -0.0232  0.2410  1056.9621  0.151973 -384.949987 -384.941359 -384.940415 -384.983321  31.865 -1717.785180 -1728.368746 -1738.445286 -1598.318761
9821      gdb_9822                CC1(CN1)C(=O)CO       3.57503    1.510800    1.187230   4.0101   65.17 -0.2550 -0.0272  0.2278  1024.1362  0.140596 -400.988942 -400.980386 -400.979442 -401.022117  31.122 -1593.625621 -1603.365189 -1612.848732 -1480.436803
9822      gdb_9823                CC1(CO1)C(=O)CO       3.60849    1.521330    1.199690   2.8201   61.52 -0.2653 -0.0382  0.2271  1002.9774  0.127533 -420.870407 -420.861863 -420.860918 -420.903628  30.543 -1531.514781 -1540.373325 -1549.263245 -1425.092392
9823      gdb_9824                CCC(=O)C1(CC1)C       3.68464    1.422810    1.139170   2.5862   75.88 -0.2393 -0.0064  0.2329  1120.9038  0.175043 -349.025497 -349.016297 -349.015353 -349.059636  33.743 -1901.501617 -1913.503982 -1924.766513 -1769.425405
9824      gdb_9825                CCC(=O)C1(C)CN1       3.71949    1.430810    1.157640   2.5696   72.42 -0.2502 -0.0197  0.2305  1093.2996  0.163947 -365.068580 -365.059536 -365.058592 -365.102361  32.742 -1779.932416 -1791.143492 -1801.813027 -1654.008930
9825      gdb_9826                CCC(=O)C1(C)CO1       3.51386    1.500260    1.181400   1.6392   68.27 -0.2450 -0.0213  0.2237  1065.1469  0.150606 -384.947563 -384.938440 -384.937496 -384.981717  32.369 -1716.264098 -1726.537048 -1736.613587 -1597.312237
9826      gdb_9827                CCC(=O)C1(CC1)O       3.84700    1.429050    1.155490   2.2916   68.99 -0.2370 -0.0111  0.2260  1076.0795  0.151111 -384.950336 -384.941381 -384.940436 -384.984102  32.692 -1718.004180 -1728.382552 -1738.458464 -1598.808846
9827      gdb_9828                CC1(CC1)C(=O)NC       3.72873    1.493390    1.180840   3.4108   73.56 -0.2417  0.0369  0.2786  1072.1062  0.164857 -365.091717 -365.082654 -365.081710 -365.125513  32.960 -1794.451092 -1805.650245 -1816.319780 -1668.537018
9828      gdb_9829                CNC(=O)C1(C)CN1       3.78370    1.505640    1.191970   3.6395   70.02 -0.2451  0.0230  0.2680  1046.5364  0.153674 -381.135409 -381.126443 -381.125499 -381.169222  32.004 -1673.264044 -1683.634885 -1693.711424 -1553.738012
9829      gdb_9830                CNC(=O)C1(C)CO1       3.48443    1.585600    1.247230   2.1361   65.67 -0.2445  0.0226  0.2671  1011.9842  0.140626 -401.017735 -401.008831 -401.007887 -401.051446  31.316 -1611.693488 -1621.214682 -1630.698226 -1498.841015
9830      gdb_9831                CNC(=O)C1(CC1)O       3.86988    1.506510    1.202770   2.9394   66.46 -0.2379  0.0341  0.2720  1025.7790  0.141262 -401.019201 -401.010490 -401.009546 -401.052576  31.568 -1612.613416 -1622.255720 -1631.739263 -1499.550100
9831      gdb_9832                CC1(CC1)C(=O)OC       3.78542    1.552830    1.223360   1.6219   69.27 -0.2658  0.0172  0.2830  1030.0328  0.152412 -384.970167 -384.961365 -384.960421 -385.003672  31.588 -1730.448311 -1740.922692 -1750.999231 -1611.089197
9832      gdb_9833                COC(=O)C1(C)CN1       3.84087    1.564550    1.234660   2.1901   65.84 -0.2527  0.0032  0.2559  1005.2272  0.141215 -401.012074 -401.003388 -401.002444 -401.045488  30.650 -1608.141160 -1617.799151 -1627.282694 -1495.102316
9833      gdb_9834                COC(=O)C1(C)CO1       3.93514    1.558210    1.223420   2.8304   61.95 -0.2668 -0.0044  0.2623   995.4059  0.127973 -420.887579 -420.878917 -420.877972 -420.921303  30.119 -1542.290365 -1551.074864 -1559.964784 -1436.183613
9834      gdb_9835                COC(=O)C1(CC1)N       3.88999    1.557850    1.237060   1.9871   65.89 -0.2259  0.0165  0.2425  1005.0251  0.141167 -401.009617 -401.000862 -400.999918 -401.043071  31.365 -1606.599370 -1616.214063 -1625.697606 -1493.585627
9835      gdb_9836                COC(=O)C1(CC1)O       3.97578    1.553210    1.240840   1.8282   62.40 -0.2490  0.0086  0.2576   987.1423  0.128356 -420.892378 -420.883734 -420.882790 -420.925735  30.659 -1545.301781 -1554.097575 -1562.988122 -1438.964733
9836      gdb_9837                C1CC1(C(=O)CO)O       3.94324    1.451770    1.170420   3.1869   62.27 -0.2599 -0.0278  0.2321  1012.9176  0.128085 -420.874041 -420.865692 -420.864748 -420.906903  30.806 -1533.795148 -1542.776057 -1551.666605 -1427.147484
9837      gdb_9838                 CC(CO)C1(C)CC1       3.16949    1.379580    1.168460   1.2793   77.71 -0.2596  0.0782  0.3378  1136.6374  0.198740 -350.191268 -350.181637 -350.180693 -350.225183  36.206 -2005.181792 -2018.690805 -2031.139329 -1859.594056
9838      gdb_9839                 CC(CO)C1(C)CO1       3.16663    1.317990    1.239350   1.5827   70.40 -0.2596  0.0732  0.3329  1098.8849  0.174697 -386.121011 -386.111519 -386.110575 -386.155092  34.642 -1824.761659 -1836.580164 -1847.842695 -1692.393028
9839      gdb_9840                 CC(CO)C1(O)CC1       3.31075    1.385810    1.156450   0.4118   70.48 -0.2557  0.0694  0.3252  1098.3362  0.175048 -386.117800 -386.108466 -386.107522 -386.151441  35.094 -1822.746728 -1834.664379 -1845.926910 -1690.101993
9840      gdb_9841                 CC1(CC1)C(O)CO       3.35418    1.287800    1.247650   2.4968   70.69 -0.2519  0.0602  0.3121  1096.3676  0.175577 -386.122630 -386.113398 -386.112454 -386.156360  34.544 -1825.777596 -1837.759253 -1849.021784 -1693.188709
9841      gdb_9842                 CC1(CN1)C(O)CO       3.33762    1.435110    1.196470   3.5385   67.16 -0.2509  0.0655  0.3164  1061.8833  0.164662 -402.164648 -402.155714 -402.154770 -402.197925  33.433 -1703.540098 -1714.819572 -1725.489108 -1577.044324
9842      gdb_9843                 CC1(CO1)C(O)CO       3.54959    1.478810    1.185510   2.5247   63.44 -0.2555  0.0767  0.3322  1033.2695  0.152347 -422.052521 -422.043942 -422.042998 -422.085372  32.169 -1645.450335 -1656.064022 -1666.140561 -1525.424806
9843      gdb_9844                 CCC(C)C1(C)CC1       3.04187    1.287640    1.217230   0.1083   84.90 -0.2614  0.0829  0.3443  1199.1636  0.222096 -314.272063 -314.262151 -314.261207 -314.306211  37.526 -2192.214614 -2207.325031 -2220.959546 -2033.658150
9844      gdb_9845                 CCC(C)C1(C)CO1       3.16513    1.407100    1.181860   1.6621   77.78 -0.2573  0.0846  0.3419  1145.8854  0.198195 -350.196553 -350.186885 -350.185941 -350.230913  35.817 -2008.498177 -2021.983973 -2034.432496 -1863.189683
9845      gdb_9846                 CCC(C)C1(O)CC1       3.20391    1.313660    1.227270   1.2529   77.96 -0.2350  0.0673  0.3023  1151.1779  0.197694 -350.196132 -350.186153 -350.185208 -350.230627  36.819 -2008.233995 -2021.524636 -2033.972532 -1863.010215
9846      gdb_9847                 CCC(O)C1(C)CC1       3.21598    1.289350    1.237800   1.4954   77.96 -0.2581  0.0706  0.3287  1153.9356  0.198444 -350.199406 -350.189677 -350.188733 -350.233476  36.385 -2010.288460 -2023.735978 -2036.184501 -1864.797988
9847      gdb_9848                 CCC(O)C1(C)CN1       3.38352    1.420980    1.153770   1.7455   74.42 -0.2366  0.0563  0.2929  1125.3249  0.187322 -366.241398 -366.231793 -366.230849 -366.275478  35.433 -1888.034646 -1900.670795 -1912.526323 -1748.927824
9848      gdb_9849                 CCC(O)C1(C)CO1       3.45933    1.453760    1.170330   1.7344   70.88 -0.2606  0.0851  0.3458  1096.7741  0.175207 -386.128895 -386.119787 -386.118842 -386.162302  34.071 -1829.708940 -1841.768408 -1853.030312 -1696.917368
9849      gdb_9850                 CCC(O)C1(O)CC1       3.43448    1.319120    1.236030   2.1689   71.02 -0.2541  0.0621  0.3163  1105.8633  0.175014 -386.127460 -386.118186 -386.117242 -386.161060  34.864 -1828.808465 -1840.763766 -1852.026298 -1696.138002
9850      gdb_9851                 COC(C)C1(C)CC1       2.99664    1.569320    1.244210   1.1668   78.69 -0.2475  0.0842  0.3316  1099.7807  0.198099 -350.189488 -350.179783 -350.178839 -350.223681  35.879 -2004.064826 -2017.527404 -2029.975927 -1858.651538
9851      gdb_9852                 COC(C)C1(C)CN1       3.16003    1.390760    1.315420   2.1476   75.04 -0.2408  0.0718  0.3126  1089.9849  0.186800 -366.230773 -366.221145 -366.220200 -366.265007  35.027 -1881.367363 -1893.989079 -1905.843979 -1742.357177
9852      gdb_9853                 COC(C)C1(C)CO1       3.23207    1.379890    1.320760   1.5532   71.28 -0.2535  0.0822  0.3357  1074.8277  0.173739 -386.115305 -386.105642 -386.104698 -386.149823  34.472 -1821.181093 -1832.892293 -1844.154825 -1689.086683
9853      gdb_9854                 COC(C)C1(O)CC1       3.08152    1.582970    1.248190   1.5740   71.43 -0.2494  0.0729  0.3223  1055.7758  0.174283 -386.114581 -386.105111 -386.104166 -386.148534  34.848 -1820.726776 -1832.559086 -1843.820990 -1688.277824
9854      gdb_9855                 OCC(O)C1(O)CC1       3.54001    1.345740    1.235260   2.9873   63.59 -0.2493  0.0544  0.3037  1046.5145  0.152146 -422.049100 -422.040255 -422.039311 -422.082335  33.078 -1643.303626 -1653.750396 -1663.826936 -1523.519061
9855      gdb_9856                  CC#CCC1(CC1)C       4.45858    0.970540    0.934930   0.2312   83.60 -0.2409  0.0593  0.3002  1361.1646  0.174917 -311.841789 -311.832108 -311.831164 -311.877438  34.454 -1922.899047 -1934.600207 -1945.862738 -1792.026397
9856      gdb_9857                  CC#CCC1(C)CN1       4.47045    0.986930    0.950690   1.4657   80.06 -0.2394  0.0508  0.2902  1327.0527  0.163629 -327.883568 -327.874016 -327.873072 -327.919355  33.544 -1800.511574 -1811.404502 -1822.074038 -1676.102894
9857      gdb_9858                  CC#CCC1(C)CO1       4.68163    0.986000    0.945250   1.6430   76.49 -0.2438  0.0553  0.2991  1312.3578  0.150809 -347.766970 -347.757503 -347.756559 -347.802678  32.846 -1739.616218 -1749.673932 -1759.750472 -1621.895529
9858      gdb_9859                  CC#CCC1(CC1)O       4.83767    0.986100    0.957170   1.6549   76.57 -0.2436  0.0495  0.2931  1301.6428  0.151319 -347.767747 -347.758445 -347.757500 -347.802881  33.158 -1740.103792 -1750.265046 -1760.340958 -1622.022914
9859      gdb_9860                 CC1(CC1)C#CC#C       5.59880    0.936800    0.861430   1.4655   89.52 -0.2280 -0.0095  0.2185  1335.2425  0.128242 -309.409039 -309.400482 -309.399537 -309.441979  31.771 -1652.029767 -1660.882036 -1669.771956 -1546.199119
9860      gdb_9861                 CC1(CC1)C#CC#N       5.57538    0.937740    0.861550   5.7128   82.06 -0.2636 -0.0362  0.2274  1304.5891  0.118245 -325.510396 -325.502255 -325.501310 -325.543200  29.341 -1567.028025 -1575.252158 -1583.549082 -1467.489410
9861      gdb_9862                 CC1(CN1)C#CC#C       5.85057    0.933220    0.858900   2.2578   85.31 -0.2354 -0.0153  0.2202  1318.4040  0.116957 -325.446195 -325.437835 -325.436890 -325.479012  30.732 -1526.741320 -1534.828028 -1543.124952 -1427.210862
9862      gdb_9863                 CC1(CN1)C#CC#N       5.82145    0.934090    0.858910   6.1679   77.76 -0.2680 -0.0421  0.2258  1288.0466  0.106841 -341.546621 -341.538649 -341.537705 -341.579315  28.405 -1441.155367 -1448.596369 -1456.300924 -1347.925100
9863      gdb_9864                 CC1(CO1)C#CC#C       5.97806    0.936350    0.860120   1.7587   81.17 -0.2457 -0.0276  0.2181  1297.6829  0.103983 -345.328876 -345.320551 -345.319607 -345.361723  30.117 -1465.393530 -1472.613648 -1480.318204 -1372.619462
9864      gdb_9865                 CC1(CO1)C#CC#N       5.95149    0.936830    0.859900   4.8184   73.67 -0.2839 -0.0550  0.2289  1267.8810  0.093895 -361.427874 -361.419953 -361.419009 -361.460574  27.763 -1378.911494 -1385.495946 -1392.607506 -1292.422556
9865      gdb_9866                 C#CC#CC1(CC1)O       6.05871    0.928650    0.861860   1.2366   82.21 -0.2329 -0.0225  0.2104  1295.5460  0.104655 -345.329703 -345.321545 -345.320601 -345.362262  30.354 -1465.912480 -1473.237392 -1480.941948 -1372.957689
9866      gdb_9867                 C1CC1(C#CC#N)O       6.03434    0.928770    0.861460   4.7842   74.82 -0.2668 -0.0492  0.2176  1265.6749  0.094489 -361.429837 -361.422067 -361.421123 -361.462270  28.050 -1380.143295 -1386.822500 -1393.934060 -1293.486812
9867      gdb_9868                 CC1(CC1)C#CC=O       4.98340    0.938210    0.846260   4.2167   79.75 -0.2584 -0.0541  0.2043  1343.1877  0.128381 -346.576169 -346.567487 -346.566543 -346.610099  30.343 -1620.229493 -1629.002696 -1637.893244 -1514.764055
9868      gdb_9869                 CC1(CN1)C#CC=O       5.41250    0.915800    0.836130   4.2280   75.47 -0.2615 -0.0606  0.2009  1335.8548  0.117025 -362.612660 -362.604125 -362.603181 -362.646661  29.399 -1494.523753 -1502.500019 -1510.797571 -1395.480242
9869      gdb_9870                 CC1(CO1)C#CC=O       5.51762    0.915830    0.837570   2.8674   71.25 -0.2712 -0.0693  0.2018  1315.9548  0.104039 -382.494553 -382.486062 -382.485117 -382.528577  28.770 -1432.681486 -1439.796810 -1447.500738 -1340.389972
9870      gdb_9871                 C1CC1(C#CC=O)O       5.32624    0.928390    0.844920   3.2806   72.74 -0.2611 -0.0609  0.2003  1303.3478  0.104629 -382.496683 -382.488366 -382.487422 -382.530175  29.089 -1434.018080 -1441.242591 -1448.947146 -1341.392731
9871      gdb_9872                  CC1(CC1)NCC#N       4.83619    1.038500    0.964600   4.2512   72.96 -0.2386  0.0244  0.2631  1230.3370  0.153267 -343.972273 -343.963606 -343.962662 -344.005844  31.665 -1707.570588 -1718.129682 -1728.206222 -1588.148723
9872      gdb_9873                  CC1(CC1)OCC#C       4.78000    1.096100    1.003250   1.3548   74.69 -0.2511  0.0363  0.2874  1207.7612  0.150515 -347.743483 -347.734536 -347.733592 -347.777326  32.923 -1724.877914 -1735.261933 -1745.338472 -1605.986921
9873      gdb_9874                  CC1(CC1)OCC#N       3.48844    1.469110    1.276630   3.3326   68.27 -0.2691  0.0131  0.2822  1006.1896  0.140492 -363.850207 -363.841726 -363.840782 -363.884045  30.771 -1643.244013 -1653.031271 -1662.514814 -1530.727257
9874      gdb_9875                  CC1(CC1)CCC#C       4.77296    0.980410    0.912490   0.8431   81.29 -0.2539  0.0591  0.3130  1324.9770  0.175113 -311.830363 -311.821216 -311.820272 -311.864148  34.285 -1915.729129 -1927.765379 -1939.027910 -1783.686802
9875      gdb_9876                  CC1(CCC#C)CO1       5.00525    0.999880    0.929510   1.8297   73.98 -0.2586  0.0551  0.3137  1270.9828  0.150959 -347.756406 -347.747402 -347.746458 -347.790412  32.708 -1732.987213 -1743.335464 -1753.412003 -1614.198504
9876      gdb_9877                  CC1(CC1)CCC#N       4.78783    0.981770    0.913680   4.2576   76.18 -0.2823  0.0388  0.3211  1294.2020  0.164965 -327.939461 -327.930701 -327.929757 -327.973060  32.135 -1835.584934 -1846.974850 -1857.644386 -1709.803265
9877      gdb_9878                  CC1(CCC#N)CN1       4.92013    0.994750    0.927120   5.3050   72.76 -0.2573  0.0388  0.2961  1262.3914  0.153708 -343.982104 -343.973447 -343.972503 -344.015818  31.218 -1713.739629 -1724.304998 -1734.381538 -1594.407498
9878      gdb_9879                  CC1(CCC#N)CO1       5.00765    1.004640    0.934370   4.2990   68.89 -0.2795  0.0347  0.3142  1237.4553  0.140727 -363.865093 -363.856452 -363.855507 -363.899001  30.591 -1652.585112 -1662.271969 -1671.754885 -1540.112281
9879      gdb_9880                  C#CCCC1(CC1)O       5.17653    0.982240    0.924110   2.0185   74.12 -0.2407  0.0593  0.3000  1277.7399  0.150675 -347.753754 -347.744530 -347.743585 -347.787936  33.602 -1731.323059 -1741.533258 -1751.609170 -1612.644792
9880      gdb_9881                  C1CC1(CCC#N)O       5.21425    0.984150    0.925580   5.3065   69.09 -0.2559  0.0411  0.2970  1246.4231  0.140594 -363.863048 -363.854271 -363.853327 -363.896863  31.407 -1651.301856 -1660.903371 -1670.386915 -1538.770667
9881      gdb_9882                  CC1(CC1)OCC=O       4.83351    1.016600    0.941290   2.9053   69.10 -0.2546 -0.0268  0.2278  1256.1392  0.150145 -384.924694 -384.915647 -384.914703 -384.959390  31.911 -1701.913595 -1712.234235 -1722.310775 -1583.301843
9882      gdb_9883                  CC1(CC1)CCC=O       4.76384    0.931480    0.866200   2.7851   76.42 -0.2476 -0.0191  0.2286  1362.6732  0.174901 -349.008067 -348.998873 -348.997928 -349.042721  33.086 -1890.564135 -1902.570265 -1913.832169 -1758.811091
9883      gdb_9884                  CC1(CCC=O)CO1       4.95221    0.952530    0.882410   2.8503   69.19 -0.2511 -0.0218  0.2293  1305.7302  0.150804 -384.934233 -384.925216 -384.924272 -384.968995  31.488 -1707.899403 -1718.238869 -1728.315408 -1589.329067
9884      gdb_9885                  CC1(CC1)CNC=O       4.49677    1.115150    1.050810   3.6597   73.18 -0.2478  0.0331  0.2809  1180.8223  0.164897 -365.082004 -365.073098 -365.072154 -365.116439  32.191 -1788.356097 -1799.653769 -1810.323304 -1662.843002
9885      gdb_9886                  CC1(CNC=O)CN1       4.53127    1.163880    1.075770   3.3578   69.53 -0.2462  0.0337  0.2799  1134.7596  0.153871 -381.125502 -381.116790 -381.115846 -381.159823  31.117 -1667.047312 -1677.577541 -1687.654080 -1547.840055
9886      gdb_9887                  CC1(CNC=O)CO1       4.64228    1.162130    1.077230   2.3971   65.87 -0.2541  0.0277  0.2818  1117.1983  0.140891 -401.008236 -400.999567 -400.998623 -401.042614  30.496 -1605.732780 -1615.401439 -1624.884982 -1493.298855
9887      gdb_9888                  CC1(COC=N)CO1       3.94037    1.263640    1.196880   3.7294   66.55 -0.2577  0.0244  0.2821  1070.8183  0.140361 -400.974915 -400.966288 -400.965344 -401.008755  30.439 -1584.823553 -1594.518567 -1604.002110 -1472.052028
9888      gdb_9889                  CC1(CC1)COC=O       4.94737    1.049700    0.985820   4.0326   69.93 -0.2737  0.0100  0.2837  1214.2721  0.152136 -384.953338 -384.944634 -384.943690 -384.987424  31.030 -1719.887962 -1730.423838 -1740.500378 -1600.893431
9889      gdb_9890                  CC1(COC=O)CN1       3.98950    1.227310    1.150760   4.7527   65.63 -0.2598  0.0131  0.2729  1087.6794  0.141049 -400.996469 -400.987965 -400.987021 -401.030137  30.101 -1598.348882 -1608.121079 -1617.604623 -1485.469425
9890      gdb_9891                  CC1(COC=O)CO1       4.02944    1.245050    1.167400   4.9007   61.99 -0.2738  0.0067  0.2805  1062.5174  0.128105 -420.877984 -420.869538 -420.868594 -420.911648  29.445 -1536.269416 -1545.189457 -1554.080004 -1430.125014
9891      gdb_9892                  C1CC1(CCC=O)O       4.93033    0.933210    0.878420   1.8995   69.55 -0.2502 -0.0220  0.2282  1316.1506  0.151170 -384.932924 -384.924007 -384.923062 -384.967263  31.977 -1707.077994 -1717.480210 -1727.556122 -1588.242222
9892      gdb_9893                  C1CC1(CNC=O)O       3.75857    1.523550    1.312770   4.6608   65.28 -0.2365  0.0118  0.2483   969.4090  0.142101 -401.010115 -401.002030 -401.001086 -401.042803  30.147 -1606.911870 -1616.946993 -1626.430537 -1493.417454
9893      gdb_9894                  OC1(COC=N)CC1       3.76938    1.554480    1.329840   2.5735   65.85 -0.2325  0.0094  0.2419   960.6980  0.141929 -400.985038 -400.977147 -400.976203 -401.017408  29.755 -1591.175826 -1601.332687 -1610.816231 -1477.481863
9894      gdb_9895                  C1CC1(COC=O)O       5.18066    1.120490    1.052480   3.3724   62.67 -0.2750  0.0056  0.2805  1121.9188  0.128497 -420.878499 -420.870137 -420.869193 -420.912203  29.787 -1536.592583 -1545.565335 -1554.455882 -1430.473281
9895      gdb_9896                  CC1(CC1)OC=NC       4.74202    1.048470    0.985320   2.9177   76.43 -0.2457  0.0278  0.2735  1276.2794  0.162979 -365.047367 -365.038302 -365.037357 -365.081123  32.886 -1766.621068 -1777.818966 -1788.487874 -1640.681894
9896      gdb_9897                  CC1(CC1)C#CCO       4.66898    0.881050    0.833190   1.2225   79.18 -0.2354  0.0350  0.2704  1433.5306  0.151708 -347.757540 -347.748175 -347.747231 -347.792719  33.095 -1733.698808 -1743.820528 -1753.897068 -1615.646167
9897      gdb_9898                  CC1(CN1)C#CCO       4.74131    0.889210    0.828290   2.1424   74.74 -0.2433  0.0280  0.2713  1408.8688  0.140784 -363.798603 -363.789503 -363.788558 -363.833841  31.974 -1610.862039 -1620.260868 -1629.743784 -1499.223795
9898      gdb_9899                  CC1(CO1)C#CCO       4.82854    0.897740    0.822600   0.9042   70.83 -0.2562  0.0197  0.2758  1389.0234  0.127787 -383.681887 -383.672827 -383.671882 -383.717077  31.357 -1549.892637 -1558.428014 -1567.317934 -1444.961837
9899      gdb_9900                  CCC#CC1(CC1)C       4.50744    0.891160    0.845390   0.0593   86.03 -0.2250  0.0588  0.2838  1481.0851  0.175397 -311.842519 -311.832968 -311.832024 -311.877936  34.357 -1923.357128 -1935.139865 -1946.402396 -1792.338896
9900      gdb_9901                  CCC#CC1(C)CN1       4.56467    0.902410    0.844160   1.8187   82.39 -0.2263  0.0439  0.2702  1453.2374  0.164146 -327.884270 -327.874826 -327.873882 -327.920322  33.436 -1800.952085 -1811.912785 -1822.582320 -1676.709696
9901      gdb_9902                  CCC#CC1(C)CO1       4.91131    0.905770    0.818280   2.0270   78.36 -0.2436  0.0358  0.2795  1446.7985  0.151258 -347.764641 -347.755334 -347.754390 -347.799685  32.709 -1738.154749 -1748.312865 -1758.389405 -1620.017395
9902      gdb_9903                  CCC#CC1(CC1)O       4.75116    0.886120    0.846150   1.6492   78.78 -0.2282  0.0434  0.2715  1439.2263  0.151715 -347.764450 -347.755244 -347.754300 -347.799298  33.117 -1738.034895 -1748.256389 -1758.332929 -1619.774549
9903      gdb_9904                  C1CC1(C#CCO)O       4.89586    0.876990    0.834140   1.2442   71.53 -0.2405  0.0269  0.2674  1386.8453  0.128288 -383.682115 -383.673169 -383.672225 -383.716694  31.766 -1550.035709 -1558.642622 -1567.533170 -1444.721501
9904      gdb_9905                  CC1(CC1)N=COC       5.27632    0.991360    0.903840   2.7137   78.72 -0.2255  0.0253  0.2508  1334.9848  0.163320 -365.044865 -365.035708 -365.034764 -365.079054  32.882 -1765.051040 -1776.191207 -1786.860743 -1639.383578
9905      gdb_9906                   CC1(CC1)OCCO       4.10977    1.098500    1.038270   2.2461   71.89 -0.2553  0.0822  0.3374  1226.8586  0.175242 -386.116345 -386.107165 -386.106221 -386.150672  33.736 -1821.833702 -1833.847989 -1845.110521 -1689.619438
9906      gdb_9907                   CC1(CC1)CCCO       4.53864    0.865510    0.820540   1.3125   78.76 -0.2609  0.0806  0.3415  1477.8756  0.198978 -350.193488 -350.183767 -350.182823 -350.228257  35.572 -2006.574862 -2020.027400 -2032.475923 -1861.523019
9907      gdb_9908                   CC1(CCCO)CO1       4.68431    0.883480    0.835890   2.6697   71.63 -0.2599  0.0784  0.3383  1419.9912  0.174814 -386.119837 -386.110259 -386.109315 -386.154830  34.016 -1824.024963 -1835.789502 -1847.052034 -1692.228621
9908      gdb_9909                   CCCCC1(CC1)C       4.42444    0.866010    0.821250   0.1210   85.98 -0.2610  0.0853  0.3464  1545.8305  0.222440 -314.273441 -314.263527 -314.262583 -314.308312  36.824 -2193.079322 -2208.188483 -2221.822999 -2034.976546
9909      gdb_9910                   CCCCC1(C)CO1       4.54523    0.884730    0.838460   1.7269   78.84 -0.2584  0.0875  0.3459  1485.9921  0.198303 -350.200035 -350.190266 -350.189322 -350.235102  35.268 -2010.683163 -2024.105581 -2036.554104 -1865.818318
9910      gdb_9911                   CCCCC1(CC1)O       4.76407    0.862790    0.825340   1.4079   78.88 -0.2515  0.0754  0.3269  1501.6345  0.198569 -350.198828 -350.189140 -350.188196 -350.233562  35.780 -2009.925760 -2023.399005 -2035.847529 -1864.851954
9911      gdb_9912                   CCCOC1(CC1)C       4.50712    0.962830    0.901330   0.9513   79.34 -0.2429  0.0897  0.3327  1411.6510  0.198057 -350.193362 -350.183628 -350.182684 -350.228248  35.519 -2006.495796 -2019.940176 -2032.388699 -1861.517371
9912      gdb_9913                   CCOCC1(CC1)C       4.49236    0.972940    0.921190   0.8418   79.87 -0.2491  0.0853  0.3344  1390.4564  0.198321 -350.193179 -350.183444 -350.182500 -350.228029  35.223 -2006.380961 -2019.824714 -2032.273238 -1861.379947
9913      gdb_9914                   CCOCC1(C)CN1       4.56418    1.049540    0.931200   2.4932   76.02 -0.2341  0.0821  0.3162  1331.6317  0.187373 -366.236909 -366.227361 -366.226417 -366.271545  34.218 -1885.217759 -1897.889675 -1909.745203 -1746.459831
9914      gdb_9915                   CCOCC1(C)CO1       4.75902    0.982800    0.922150   2.3232   72.74 -0.2554  0.0838  0.3392  1346.2771  0.174223 -386.117501 -386.107984 -386.107040 -386.152321  33.612 -1822.559102 -1834.361919 -1845.624451 -1690.654201
9915      gdb_9916                   CCOCC1(CC1)O       4.91598    0.976510    0.933720   1.9507   72.85 -0.2429  0.0810  0.3239  1339.2308  0.174969 -386.119058 -386.109753 -386.108809 -386.153472  33.828 -1823.536134 -1835.471983 -1846.734514 -1691.376463
9916      gdb_9917                   CC1(CC1)CCOC       4.61402    0.912960    0.860800   1.0231   79.42 -0.2495  0.0852  0.3348  1444.1361  0.198669 -350.186278 -350.176595 -350.175651 -350.221046  35.044 -2002.050522 -2015.526905 -2027.975429 -1856.998051
9917      gdb_9918                   COCCC1(C)CO1       4.76024    0.932040    0.878500   1.3197   72.28 -0.2526  0.0883  0.3409  1386.3971  0.174489 -386.112513 -386.102958 -386.102014 -386.147578  33.504 -1819.429088 -1831.208059 -1842.470590 -1687.677925
9918      gdb_9919                   COCCC1(CC1)O       4.96878    0.908310    0.865280   1.9068   72.30 -0.2546  0.0697  0.3243  1400.8810  0.174734 -386.110990 -386.101507 -386.100563 -386.145629  34.045 -1818.473391 -1830.297543 -1841.560075 -1686.454910
9919      gdb_9920                   C1CC1(CCCO)O       4.89398    0.862530    0.825100   1.7889   71.68 -0.2530  0.0745  0.3275  1433.2885  0.175151 -386.118906 -386.109430 -386.108486 -386.153483  34.498 -1823.440753 -1835.269297 -1846.531829 -1691.383366
9920      gdb_9921                CC1(C#C)C(O)C1O       3.28792    1.487860    1.445310   2.2600   67.90 -0.2283  0.0367  0.2650   950.4023  0.127134 -383.679970 -383.671008 -383.670064 -383.713071  32.982 -1548.689702 -1557.286575 -1566.177123 -1442.448036
9921      gdb_9922                CC1(C#N)C(N)C1N       3.10148    1.510250    1.435230   5.2817   69.92 -0.2307  0.0379  0.2686   967.3922  0.142385 -360.031565 -360.022530 -360.021586 -360.064797  32.700 -1596.172680 -1605.611671 -1615.095214 -1482.915464
9922      gdb_9923                CC1(C#N)C(N)C1O       3.25155    1.497100    1.454120   4.9009   66.01 -0.2493  0.0295  0.2787   942.0939  0.130154 -379.913551 -379.904983 -379.904039 -379.946365  31.158 -1534.388772 -1543.232256 -1552.122804 -1427.606820
9923      gdb_9924                CC1(C#N)C(O)C1O       3.27791    1.504020    1.460000   4.6864   62.56 -0.2584  0.0187  0.2771   923.3324  0.116970 -399.787971 -399.779361 -399.778417 -399.820979  30.775 -1467.857130 -1475.785706 -1484.083258 -1367.934479
9924      gdb_9925                CC1C(C)C1(C)C#C       2.87499    1.485160    1.375090   1.0401   82.57 -0.2319  0.0583  0.2902  1059.3836  0.174149 -311.833739 -311.824018 -311.823074 -311.867396  35.951 -1917.847599 -1929.523659 -1940.786191 -1785.724952
9925      gdb_9926                CC1C(C)C1(C)C#N       2.86055    1.501740    1.389850   4.5080   76.85 -0.2716  0.0402  0.3118  1031.8054  0.164141 -327.943066 -327.933745 -327.932801 -327.976543  33.680 -1837.847104 -1848.884987 -1859.554523 -1711.988879
9926      gdb_9927                CC1C(C)C1(N)C#N       2.98516    1.521790    1.392240   3.4622   73.72 -0.2659  0.0317  0.2975  1004.9472  0.153128 -343.989904 -343.980743 -343.979798 -344.023168  33.238 -1718.634199 -1728.883304 -1738.959216 -1599.019689
9927      gdb_9928                CC1C(C)C1(O)C#C       3.06292    1.525370    1.384910   1.1091   75.75 -0.2338  0.0355  0.2693  1010.9317  0.150355 -347.758724 -347.749304 -347.748360 -347.792110  34.666 -1734.441779 -1744.528986 -1754.605525 -1615.264014
9928      gdb_9929                CC1C(C)C1(O)C#N       3.04632    1.540850    1.397490   3.9382   70.11 -0.2704  0.0159  0.2863   984.5389  0.140223 -363.865813 -363.856801 -363.855857 -363.898985  32.445 -1653.036919 -1662.490969 -1671.974513 -1540.102241
9929      gdb_9930                CC1C(N)C1(N)C#N       3.10370    1.535710    1.420810   4.9257   70.13 -0.2284  0.0281  0.2565   969.6207  0.142281 -360.030268 -360.021275 -360.020331 -360.063400  32.642 -1595.358801 -1604.824147 -1614.307691 -1482.038834
9930      gdb_9931                CC1C(N)C1(O)C#N       3.18078    1.565920    1.420740   6.0689   66.44 -0.2488  0.0224  0.2712   947.9180  0.129891 -379.912291 -379.903785 -379.902840 -379.944891  31.234 -1533.598111 -1542.480500 -1551.370420 -1426.681872
9931      gdb_9932                CC1C(O)C1(C)C#C       3.05430    1.497750    1.409180   1.8272   75.11 -0.2353  0.0508  0.2861  1003.0075  0.150443 -347.757634 -347.748207 -347.747263 -347.790979  34.695 -1733.757794 -1743.840608 -1753.917148 -1614.554302
9932      gdb_9933                CC1C(O)C1(C)C#N       3.04041    1.515140    1.424840   4.7865   69.57 -0.2718  0.0326  0.3044   975.4018  0.140298 -363.866392 -363.857327 -363.856383 -363.899613  32.482 -1653.400246 -1662.821039 -1672.304582 -1540.496317
9933      gdb_9934                CC1C(O)C1(N)C#N       3.13376    1.533620    1.425860   4.3914   66.27 -0.2459  0.0232  0.2691   951.0857  0.129644 -379.909128 -379.900405 -379.899461 -379.941929  31.797 -1531.613300 -1540.359520 -1549.250068 -1424.823190
9934      gdb_9935                CC1C(O)C1(O)C#C       3.23321    1.540990    1.413620   1.5453   68.57 -0.2330  0.0185  0.2514   956.7258  0.127170 -383.681767 -383.672873 -383.671929 -383.714674  32.895 -1549.817336 -1558.456880 -1567.347427 -1443.453933
9935      gdb_9936                CC1C(O)C1(O)C#N       3.20202    1.555760    1.424090   2.5665   63.13 -0.2593 -0.0024  0.2570   932.0289  0.116875 -399.786947 -399.778379 -399.777435 -399.819790  30.793 -1467.214561 -1475.169493 -1483.467044 -1367.188371
9936      gdb_9937                CC1N(C)C1(C)C#C       3.05144    1.505470    1.414760   1.7578   79.29 -0.2200  0.0488  0.2687  1023.7560  0.161779 -327.864144 -327.854483 -327.853538 -327.897841  35.260 -1788.322839 -1799.147369 -1809.816277 -1662.602666
9937      gdb_9938                CC1N(C)C1(C)C#N       3.03378    1.521510    1.429260   5.1193   73.62 -0.2422  0.0293  0.2715   997.0588  0.151640 -343.972266 -343.962975 -343.962031 -344.005771  33.112 -1707.566196 -1717.733724 -1727.810263 -1588.102915
9938      gdb_9939                NC1(C#N)C(O)C1O       3.47170    1.536170    1.464060   2.7550   59.20 -0.2624  0.0046  0.2670   891.4673  0.106946 -415.837648 -415.829805 -415.828861 -415.869524  29.161 -1350.425723 -1357.946419 -1365.650974 -1256.170107
9939      gdb_9940                NC1C(N)C1(N)C#N       3.16338    1.531520    1.425260   4.0566   66.96 -0.2274  0.0200  0.2474   945.5549  0.131565 -376.076337 -376.067468 -376.066524 -376.109339  32.224 -1475.663342 -1484.317319 -1493.207866 -1368.639172
9940      gdb_9941                NC1C(N)C1(O)C#N       3.35986    1.559380    1.440780   5.1045   63.38 -0.2397  0.0176  0.2573   916.2736  0.119396 -395.957319 -395.949151 -395.948207 -395.989467  30.398 -1413.249414 -1421.454722 -1429.752274 -1312.426916
9941      gdb_9942                NC1C(O)C1(N)C#N       3.41539    1.517050    1.456910   3.5590   63.15 -0.2463  0.0157  0.2620   914.9622  0.119213 -395.958037 -395.949709 -395.948765 -395.990434  30.601 -1413.699966 -1421.804872 -1430.102424 -1313.033717
9942      gdb_9943                NC1C(O)C1(O)C#N       3.53204    1.546970    1.469800   4.7891   58.99 -0.2636  0.0062  0.2698   889.9203  0.106767 -415.835481 -415.827581 -415.826636 -415.867443  29.213 -1349.065911 -1356.550839 -1364.254767 -1254.864260
9943      gdb_9944                OC1C(O)C1(O)C#C       3.51782    1.537680    1.450510   3.1248   60.80 -0.2326  0.0184  0.2510   903.3156  0.103789 -419.599325 -419.591011 -419.590067 -419.631490  31.150 -1361.751006 -1368.976772 -1376.681327 -1268.036929
9944      gdb_9945                OC1C(O)C1(O)C#N       3.56960    1.555050    1.475660   3.5559   55.30 -0.2757 -0.0069  0.2688   870.1806  0.094123 -435.712226 -435.704575 -435.703631 -435.743902  28.399 -1283.993228 -1290.745852 -1297.857412 -1196.349674
9945      gdb_9946                CC1(C=O)C(O)C1O       3.38729    1.447280    1.384380   4.2644   62.93 -0.2428 -0.0187  0.2240   955.6644  0.127667 -420.861148 -420.852432 -420.851488 -420.894248  31.384 -1525.704675 -1534.455288 -1543.345835 -1419.206357
9946      gdb_9947                CC1C(C)C1(C)C=O       2.96367    1.450990    1.326700   3.2729   77.10 -0.2425 -0.0101  0.2323  1062.1259  0.174349 -349.017978 -349.008288 -349.007344 -349.052235  34.536 -1896.783377 -1908.478262 -1919.740794 -1764.781211
9947      gdb_9948                CC1C(C)C1(O)C=O       3.15127    1.515660    1.363780   2.4532   71.14 -0.2439 -0.0276  0.2163  1003.5535  0.151111 -384.947107 -384.938006 -384.937061 -384.980580  32.813 -1715.977954 -1726.264709 -1736.340621 -1596.598759
9948      gdb_9949                CC1C(O)C1(C)C=O       2.73960    1.567420    1.537040   2.6445   69.35 -0.2474 -0.0204  0.2270   969.3819  0.150583 -384.941378 -384.931972 -384.931028 -384.975081  33.345 -1712.382955 -1722.478320 -1732.554859 -1593.148087
9949      gdb_9950                CC1C(O)C1(O)C=O       2.90631    1.605250    1.526040   2.8918   63.12 -0.2436 -0.0224  0.2212   925.8196  0.127384 -420.866771 -420.858014 -420.857070 -420.899771  31.584 -1529.233158 -1537.958043 -1546.848591 -1422.672090
9950      gdb_9951                CC1N(C)C1(C)C=O       3.12909    1.472240    1.367000   3.3397   73.49 -0.2285 -0.0185  0.2100  1026.0134  0.162194 -365.048788 -365.039217 -365.038273 -365.082883  33.874 -1767.512758 -1778.393136 -1789.062672 -1641.786310
9951      gdb_9952                OC1C(O)C1(O)C=O       3.38428    1.565850    1.426930   1.0319   56.60 -0.2473 -0.0454  0.2019   895.6106  0.103873 -456.787949 -456.779553 -456.778609 -456.820985  29.892 -1343.438411 -1350.612094 -1358.316649 -1250.014871
9952      gdb_9953                 CC1(CO)C(O)C1O       3.21000    1.419790    1.330650   1.9116   63.56 -0.2361  0.0512  0.2873  1008.2840  0.151446 -422.044159 -422.034815 -422.033870 -422.077751  34.077 -1640.203104 -1650.336747 -1660.412659 -1520.642560
9953      gdb_9954                 CC1C(C)C1(C)CO       2.83676    1.437840    1.286460   1.2406   78.82 -0.2525  0.0755  0.3280  1112.1260  0.198007 -350.195823 -350.185610 -350.184666 -350.230253  37.121 -2008.040095 -2021.183899 -2033.632422 -1862.775527
9954      gdb_9955                 CC1C(C)C1(O)CO       3.01338    1.453400    1.292230   0.6917   71.31 -0.2459  0.0570  0.3030  1069.2031  0.174503 -386.124862 -386.114905 -386.113961 -386.159313  35.738 -1827.178196 -1838.704909 -1849.967441 -1695.041744
9955      gdb_9956                 CC1C(O)C1(C)CO       3.02957    1.436810    1.315330   1.9157   71.50 -0.2407  0.0710  0.3117  1057.6774  0.174459 -386.120945 -386.111046 -386.110102 -386.155109  35.781 -1824.720243 -1836.283352 -1847.545883 -1692.403696
9956      gdb_9957                 CC1C(O)C1(O)CO       3.21451    1.486540    1.336100   3.0860   63.94 -0.2420  0.0502  0.2922  1005.0652  0.151729 -422.050851 -422.041700 -422.040756 -422.084261  33.628 -1644.402395 -1654.657147 -1664.733686 -1524.727643
9957      gdb_9958                 CC1N(C)C1(C)CO       2.97475    1.497850    1.363490   2.2157   74.99 -0.2207  0.0766  0.2973  1055.2476  0.186533 -366.233222 -366.223319 -366.222374 -366.267537  35.935 -1882.904133 -1895.353284 -1907.208184 -1743.944775
9958      gdb_9959                 CCC1(C)C(C)C1C       2.32039    1.587730    1.415530   0.0863   85.47 -0.2494  0.0801  0.3295  1121.7953  0.221668 -314.272917 -314.262640 -314.261696 -314.307160  38.317 -2192.750507 -2207.631883 -2221.266398 -2034.253656
9959      gdb_9960                 CCC1(C)C(C)C1O       2.44288    1.617640    1.436490   1.2446   78.27 -0.2373  0.0613  0.2986  1068.1393  0.197945 -350.197740 -350.187676 -350.186731 -350.231960  37.091 -2009.243030 -2022.480332 -2034.928228 -1863.846685
9960      gdb_9961                 CCC1(C)C(C)N1C       2.46511    1.603700    1.457540   1.2620   82.27 -0.2089  0.0796  0.2886  1083.8303  0.209412 -330.307379 -330.297093 -330.296148 -330.341929  37.678 -2065.771551 -2079.758099 -2092.798991 -1913.844719
9961      gdb_9962                 CCC1(C)C(O)C1O       2.45544    1.733320    1.480820   1.9968   71.03 -0.2276  0.0540  0.2815  1001.2632  0.174870 -386.121034 -386.111588 -386.110644 -386.154478  35.286 -1824.776092 -1836.623462 -1847.885993 -1692.007737
9962      gdb_9963                 CCC1(O)C(C)C1C       2.41424    1.579150    1.420580   1.3573   78.24 -0.2406  0.0732  0.3138  1082.7430  0.197746 -350.200098 -350.190005 -350.189061 -350.234295  37.290 -2010.722696 -2023.941801 -2036.390324 -1865.311918
9963      gdb_9964                 CCC1(O)C(C)C1O       2.53353    1.624690    1.455740   1.2055   71.22 -0.2410  0.0697  0.3107  1024.0558  0.174239 -386.124543 -386.114781 -386.113837 -386.158515  35.919 -1826.978021 -1838.627098 -1849.889629 -1694.540991
9964      gdb_9965                 CCC1(O)C(O)C1O       2.59630    1.677130    1.484320   1.1045   63.78 -0.2246  0.0503  0.2749   967.4196  0.150976 -422.045953 -422.036694 -422.035750 -422.079506  34.270 -1641.328856 -1651.515837 -1661.592376 -1521.743838
9965      gdb_9966                 COC1(C)C(C)C1C       2.38275    1.730410    1.542730   1.0220   78.73 -0.2331  0.0794  0.3125  1036.8086  0.197597 -350.190820 -350.180765 -350.179821 -350.224801  36.751 -2004.900668 -2018.143618 -2030.592141 -1859.354348
9966      gdb_9967                 COC1(C)C(C)C1O       2.49582    1.774820    1.558740   1.6975   71.42 -0.2233  0.0714  0.2948   984.7154  0.174082 -386.113491 -386.103734 -386.102790 -386.147473  35.325 -1820.042791 -1831.695006 -1842.957537 -1687.612037
9967      gdb_9968                 COC1(C)C(O)C1O       2.48098    1.913320    1.646690   1.6926   63.86 -0.2278  0.0656  0.2934   914.1490  0.151290 -422.039725 -422.030744 -422.029800 -422.072581  33.230 -1637.420730 -1647.782158 -1657.858698 -1517.398338
9968      gdb_9969                 OCC1(O)C(O)C1O       2.68297    1.714480    1.501560   3.3202   56.61 -0.2401  0.0402  0.2803   911.6926  0.128083 -457.969352 -457.960564 -457.959620 -458.002614  32.437 -1456.927806 -1465.632611 -1474.523158 -1350.275121
9969      gdb_9970                  C#CC(CC#N)C#C       3.17642    1.440130    1.031100   3.5582   69.41 -0.2807  0.0064  0.2871  1065.0780  0.092678 -324.264187 -324.255740 -324.254796 -324.297398  29.859 -1412.872282 -1419.127291 -1426.238851 -1326.960024
9970      gdb_9971                  C#CC(CC#N)C#N       3.24274    1.436010    1.036270   5.5567   64.57 -0.3080 -0.0148  0.2932  1043.9040  0.082311 -340.367273 -340.359171 -340.358226 -340.400334  27.824 -1328.955503 -1334.537823 -1341.055759 -1249.326493
9971      gdb_9972                  C#CCC(C#C)C#C       3.16280    1.429870    1.025630   0.3070   74.52 -0.2606  0.0230  0.2836  1092.7109  0.102906 -308.157451 -308.148624 -308.147680 -308.190833  32.014 -1494.498652 -1501.404389 -1509.108944 -1402.316325
9972      gdb_9973                  C#CCC(C#C)C#N       3.27939    1.429170    1.036270   3.7072   69.67 -0.2804  0.0027  0.2831  1065.8020  0.092654 -324.263319 -324.254861 -324.253917 -324.296543  29.862 -1412.327604 -1418.575711 -1425.687270 -1326.423504
9973      gdb_9974                  C#CCC(C#N)C#N       3.26739    1.442420    1.042040   4.0395   64.53 -0.2963 -0.0204  0.2758  1039.4273  0.082197 -340.365439 -340.357312 -340.356368 -340.398506  27.897 -1327.804651 -1333.371284 -1339.889847 -1248.179407
9974      gdb_9975                  O=CC(CC#C)C#C       3.16361    1.424060    1.025380   2.4279   70.44 -0.2545 -0.0362  0.2182  1084.1762  0.102797 -345.338875 -345.329999 -345.329055 -345.372986  30.903 -1471.667992 -1478.542353 -1486.246909 -1379.687096
9975      gdb_9976                  O=CC(CC#C)C#N       2.72147    1.558410    1.039150   2.4274   64.33 -0.2772 -0.0596  0.2177  1054.9235  0.092475 -361.445134 -361.436685 -361.435741 -361.478950  28.754 -1389.742300 -1395.995427 -1403.106986 -1303.953662
9976      gdb_9977                  O=CC(CC#N)C#C       3.11218    1.428130    1.022450   4.9938   65.37 -0.2703 -0.0521  0.2183  1065.1787  0.092473 -361.444055 -361.435537 -361.434592 -361.478065  28.840 -1389.065218 -1395.275047 -1402.385979 -1303.398316
9977      gdb_9978                  O=CC(CC#N)C#N       2.66258    1.577110    1.040220   3.7015   59.58 -0.3042 -0.0750  0.2293  1032.7939  0.082170 -377.549596 -377.541524 -377.540579 -377.583211  26.710 -1306.688974 -1312.289491 -1318.807427 -1227.151580
9978      gdb_9979                  C#CCN(C=N)C=O       2.63150    1.661080    1.096960   3.7252   66.99 -0.2594 -0.0281  0.2313  1036.8775  0.105742 -378.705442 -378.697038 -378.696094 -378.739166  28.975 -1404.141121 -1411.310412 -1419.014967 -1311.301165
9979      gdb_9980                C(C#N)N(C=N)C=N       2.61325    1.673170    1.119640   3.1734   67.33 -0.2539 -0.0270  0.2269  1024.1673  0.107780 -374.913153 -374.904956 -374.904012 -374.947596  27.889 -1373.606533 -1380.905091 -1388.609646 -1280.857566
9980      gdb_9981                C(C#N)N(C=N)C=O       2.63042    1.677610    1.107830   3.2628   62.03 -0.2768 -0.0438  0.2330  1008.9889  0.095255 -394.809857 -394.801793 -394.800849 -394.843483  26.987 -1321.058302 -1327.551765 -1334.663325 -1234.534224
9981      gdb_9982                  C#CCC(C=O)C=O       2.70931    1.506400    1.007420   1.6385   64.71 -0.2622 -0.0560  0.2061  1087.3441  0.102725 -382.519529 -382.510762 -382.509818 -382.553892  29.664 -1448.354150 -1455.296282 -1463.000838 -1356.275362
9982      gdb_9983                C(C#N)C(C=O)C=O       2.70522    1.507810    1.007000   1.8805   59.82 -0.2780 -0.0703  0.2077  1064.8736  0.092358 -398.625526 -398.617102 -398.616158 -398.659803  27.642 -1366.264051 -1372.532238 -1379.643797 -1280.508671
9983      gdb_9984                  C#CCN(C=O)C=O       3.43755    1.368170    1.137070   5.4120   62.01 -0.2577 -0.0433  0.2144  1024.1973  0.092578 -398.592311 -398.583899 -398.582955 -398.626587  28.255 -1345.421339 -1351.697057 -1358.808616 -1259.665332
9984      gdb_9985                C(C#N)N(C=O)C=O       2.65112    1.664070    1.122040   2.9377   57.17 -0.2877 -0.0613  0.2265   986.9864  0.082818 -414.707080 -414.699216 -414.698272 -414.740646  26.024 -1268.835748 -1274.566160 -1281.084724 -1189.011583
9985      gdb_9986          [NH2+]=CN[C-](C#N)C#N       2.81269    1.462040    0.962450  10.2428   77.88 -0.1882 -0.0529  0.1353  1102.9778  0.084039 -373.693699 -373.685330 -373.684386 -373.726962  28.631 -1236.239793 -1241.653313 -1248.171877 -1156.121327
9986      gdb_9987                  N=COC(C#C)C#C       2.88059    1.486210    1.021210   3.3339   68.64 -0.2724 -0.0074  0.2650  1087.7643  0.091654 -361.368716 -361.360092 -361.359148 -361.402648  29.881 -1341.789317 -1347.932630 -1355.044190 -1256.073470
9987      gdb_9988                  N=COC(C#C)C#N       2.93869    1.479780    1.025040   3.6796   63.82 -0.2902 -0.0287  0.2615  1066.0604  0.081119 -377.471135 -377.462821 -377.461876 -377.505054  27.934 -1257.453990 -1262.902651 -1269.420587 -1178.107359
9988      gdb_9989                  C#CC(CC=O)C#C       2.87127    1.360920    0.956230   2.2395   69.75 -0.2533 -0.0322  0.2211  1142.7479  0.102744 -345.334526 -345.325648 -345.324704 -345.368768  30.894 -1468.938956 -1475.812062 -1483.516617 -1377.040263
9989      gdb_9990                  O=CCC(C#C)C#N       2.95340    1.358860    0.964340   3.1243   64.82 -0.2697 -0.0471  0.2226  1116.7293  0.092399 -361.439367 -361.430836 -361.429892 -361.473459  28.833 -1386.123455 -1392.325127 -1399.436686 -1300.508010
9990      gdb_9991                  C#CC(C#C)NC=O       2.55934    1.612440    1.102030   3.3089   67.39 -0.2608  0.0110  0.2718  1041.0245  0.092482 -361.404340 -361.395776 -361.394832 -361.438124  29.975 -1364.143698 -1370.324661 -1377.436221 -1278.334979
9991      gdb_9992                  C#CC(C#C)OC=O       2.74731    1.476110    1.002050   3.7687   64.54 -0.2841 -0.0139  0.2702  1084.6612  0.079445 -381.271797 -381.263390 -381.262446 -381.306077  28.809 -1293.242711 -1298.633641 -1305.152204 -1214.482801
9992      gdb_9993                  O=COC(C#C)C#N       2.79648    1.472790    1.006640   4.2370   59.57 -0.3050 -0.0362  0.2688  1060.6821  0.068966 -397.373103 -397.365046 -397.364102 -397.406942  26.847 -1208.208966 -1212.930344 -1218.855911 -1135.549699
9993      gdb_9994                  N=COC(C=O)C#C       2.79978    1.432200    0.996400   1.9151   64.57 -0.2621 -0.0551  0.2070  1104.7977  0.091473 -398.550724 -398.542002 -398.541057 -398.585751  28.925 -1319.325122 -1325.406312 -1332.517244 -1234.040374
9994      gdb_9995                  N=COC(C=O)C#N       3.46203    1.331080    0.996150   4.1961   58.26 -0.2965 -0.0676  0.2289  1079.8169  0.080813 -414.652829 -414.644441 -414.643496 -414.687322  27.002 -1234.792757 -1240.194355 -1246.712291 -1155.550293
9995      gdb_9996                  O=CCC(C=O)C#C       2.76139    1.358790    0.949050   2.9901   65.42 -0.2616 -0.0521  0.2095  1143.4740  0.102481 -382.514963 -382.505971 -382.505027 -382.550239  29.885 -1445.488944 -1452.289887 -1459.994442 -1353.983072
9996      gdb_9997                  O=CCC(C=O)C#N       2.53338    1.476540    0.982090   3.3813   60.25 -0.2745 -0.0668  0.2077  1096.6227  0.092120 -398.621487 -398.613016 -398.612072 -398.655973  27.680 -1363.729542 -1369.968236 -1377.079796 -1278.105311
9997      gdb_9998                  O=CNC(C=O)C#C       2.46320    1.734430    1.125870   2.1516   62.05 -0.2637 -0.0504  0.2133  1008.5330  0.092634 -398.588912 -398.580497 -398.579552 -398.623107  28.602 -1343.288436 -1349.562271 -1356.673203 -1257.481600
9998      gdb_9999                  O=COC(C=O)C#C       3.28497    1.470450    1.067180   5.1290   59.26 -0.2773 -0.0582  0.2191  1022.3802  0.079459 -418.453958 -418.445713 -418.444769 -418.487352  27.707 -1270.874525 -1276.366484 -1282.885047 -1191.302619
9999     gdb_10000                  O=COC(C=O)C#N       2.91858    1.372630    0.984620   2.1208   54.37 -0.3008 -0.0825  0.2182  1075.2192  0.068583 -434.553374 -434.545093 -434.544148 -434.588778  26.045 -1184.654788 -1189.234977 -1195.159916 -1112.721549
10000    gdb_10001                C(C=O)N(C=N)C=O       2.73599    1.490250    1.025180   2.5966   62.27 -0.2603 -0.0510  0.2093  1078.9582  0.105376 -415.884824 -415.876370 -415.875426 -415.919310  27.971 -1380.029088 -1387.166375 -1394.870931 -1287.411270
10001    gdb_10002                C(C=O)C(C=O)C=O       3.15718    1.280110    0.974590   1.3046   59.97 -0.2590 -0.0649  0.1940  1120.2000  0.102618 -419.695177 -419.686335 -419.685391 -419.730654  28.528 -1421.898998 -1428.793440 -1436.497995 -1330.263232
10002    gdb_10003                C(C=O)N(C=O)C=O       3.91586    1.208960    0.988110   3.4715   57.57 -0.2671 -0.0691  0.1981  1098.2549  0.092075 -435.770619 -435.762145 -435.761200 -435.805311  27.376 -1320.635361 -1326.871546 -1333.982478 -1234.884374
10003    gdb_10004                  CC#CC(C#C)C#C       2.69503    1.296150    0.918940   0.9119   76.83 -0.2546  0.0323  0.2869  1241.0684  0.102752 -308.160558 -308.151172 -308.150228 -308.196078  32.217 -1496.448323 -1503.003282 -1510.707837 -1405.607610
10004    gdb_10005                  CC#CC(C#C)C#N       2.74223    1.295870    0.923650   4.0602   71.86 -0.2743  0.0110  0.2852  1215.2072  0.092399 -324.266318 -324.257288 -324.256344 -324.301693  30.148 -1414.209503 -1420.098675 -1427.210235 -1329.655175
10005    gdb_10006                  CC#CC(C=O)C#C       2.64605    1.269290    0.898250   2.7063   73.71 -0.2489 -0.0363  0.2126  1251.8710  0.102741 -345.346259 -345.336836 -345.335892 -345.382586  31.115 -1476.301519 -1482.832632 -1490.537188 -1385.711182
10006    gdb_10007                  CC#CC(C=O)C#N       2.63385    1.284060    0.903280   4.0024   68.62 -0.2705 -0.0576  0.2128  1224.8997  0.092338 -361.450791 -361.441733 -361.440789 -361.486576  29.126 -1393.292118 -1399.163092 -1406.274652 -1308.739045
10007    gdb_10008                  CC#CC(C=O)C=O       2.93034    1.150890    0.861510   4.3152   69.53 -0.2504 -0.0635  0.1869  1285.0404  0.102537 -382.526311 -382.516806 -382.515862 -382.563809  30.074 -1452.609916 -1459.088947 -1466.793502 -1362.498369
10008    gdb_10009                  CN=C(C#N)NC=N       3.52113    1.293450    0.951520   2.4437   72.85 -0.2525 -0.0639  0.1887  1155.9154  0.106864 -374.916970 -374.908363 -374.907419 -374.950549  29.153 -1376.001735 -1383.043014 -1390.747569 -1282.710600
10009    gdb_10010                  CN=C(C#C)NC=O       3.33821    1.482570    1.033150   4.7906   71.05 -0.2430 -0.0457  0.1973  1075.2866  0.104601 -378.704613 -378.695796 -378.694851 -378.738857  30.044 -1403.620916 -1410.531045 -1418.234973 -1311.107264
10010    gdb_10011                  CN=C(C#C)OC=O       3.42560    1.363610    0.989070   4.4305   66.33 -0.2744 -0.0567  0.2177  1106.4082  0.091959 -398.582726 -398.574118 -398.573174 -398.616468  28.943 -1339.406665 -1345.559391 -1352.670951 -1253.315568
10011    gdb_10012                  CN=C(C#N)OC=O       3.53701    1.350090    0.990180   3.6450   60.95 -0.2975 -0.0821  0.2154  1085.3740  0.081358 -414.681414 -414.673109 -414.672164 -414.714991  27.143 -1252.730102 -1258.183783 -1264.701719 -1172.912840
10012    gdb_10013                  CN=C(C=O)NC=N       4.27891    1.178420    0.929250   0.2063   72.53 -0.2401 -0.0857  0.1544  1187.1744  0.117128 -395.986255 -395.977365 -395.976421 -396.020416  30.043 -1431.407015 -1439.159261 -1447.456813 -1331.847692
10013    gdb_10014                  CN=C(C=O)NC=O       3.69949    1.526440    1.111050   3.5762   65.68 -0.2482 -0.0691  0.1791  1015.6462  0.105255 -415.883980 -415.875518 -415.874574 -415.917640  28.588 -1379.499470 -1386.631738 -1394.336293 -1286.363330
10014    gdb_10015                  CN=C(C=O)OC=O       4.25495    1.229550    0.964300   2.1855   59.59 -0.2622 -0.0996  0.1626  1115.8027  0.091693 -435.755724 -435.747021 -435.746077 -435.790337  28.097 -1311.288615 -1317.381099 -1324.492659 -1225.488054
10015    gdb_10016           NC=[NH+][C-](C#N)C#N       2.81269    1.462040    0.962450  10.2428   77.88 -0.1882 -0.0529  0.1353  1102.9776  0.084039 -373.693699 -373.685330 -373.684386 -373.726962  28.632 -1236.239793 -1241.653313 -1248.171877 -1156.121327
10016    gdb_10017                  NC=NC(C=O)C#N       3.23321    1.384220    1.047240   5.6314   62.83 -0.2478 -0.0386  0.2093  1067.6984  0.093611 -394.795302 -394.786676 -394.785732 -394.829218  29.031 -1311.924909 -1318.065712 -1325.177271 -1225.582808
10017    gdb_10018                  CN=CN(C=N)C=N       2.89853    1.456910    0.975410   0.5708   75.78 -0.2369 -0.0148  0.2220  1168.3825  0.130773 -376.108629 -376.100038 -376.099094 -376.141946  29.864 -1495.926863 -1504.755287 -1513.645834 -1389.100358
10018    gdb_10019                  CN=CN(C=N)C=O       2.93863    1.445360    0.974670   1.8500   70.20 -0.2568 -0.0316  0.2253  1149.9477  0.118174 -396.005858 -395.997382 -395.996438 -396.039192  28.979 -1443.708074 -1451.720109 -1460.017660 -1343.629801
10019    gdb_10020                  CN=CN(C=O)C=O       4.34810    1.198860    0.945240   5.3742   65.69 -0.2601 -0.0462  0.2138  1165.6837  0.104746 -415.891300 -415.882717 -415.881773 -415.924971  28.460 -1384.092836 -1391.149175 -1398.853730 -1290.963598
10020    gdb_10021                C(=O)C(C=O)N=CN       3.54062    1.288470    0.981030   3.5342   63.76 -0.2376 -0.0419  0.1956  1119.0381  0.104035 -415.870611 -415.861924 -415.860980 -415.904353  29.638 -1371.110303 -1378.101380 -1385.805936 -1278.025617
10021    gdb_10022                   CC#CC(CO)C#C       3.35093    1.081200    0.851430   1.6603   75.47 -0.2483  0.0331  0.2814  1335.3057  0.127253 -346.538490 -346.528780 -346.527836 -346.575120  33.183 -1596.585581 -1604.713705 -1613.604253 -1492.814418
10022    gdb_10023                   CC#CC(CO)C#N       3.41222    1.081100    0.855060   3.6374   70.28 -0.2671  0.0152  0.2823  1311.6789  0.116843 -362.645429 -362.636050 -362.635106 -362.681098  31.254 -1515.086595 -1522.533244 -1530.830796 -1417.089770
10023    gdb_10024                   CCC(C#C)C#CC       3.14881    1.088580    0.844190   0.7162   82.67 -0.2459  0.0415  0.2874  1395.3948  0.150261 -310.615214 -310.605091 -310.604147 -310.651675  34.840 -1781.063815 -1790.710511 -1800.787050 -1664.071664
10024    gdb_10025                   CCC(C#N)C#CC       3.25254    1.084640    0.848700   4.0866   77.56 -0.2650  0.0220  0.2870  1369.9595  0.139994 -326.723394 -326.713627 -326.712683 -326.759720  32.759 -1700.343567 -1709.324476 -1718.808019 -1589.644077
10025    gdb_10026                   CNC(C#N)C#CC       3.33905    1.110450    0.868810   3.2729   74.57 -0.2508  0.0105  0.2613  1327.9620  0.128718 -342.755891 -342.746214 -342.745270 -342.792640  32.076 -1572.131556 -1580.279760 -1589.170308 -1468.074876
10026    gdb_10027                   COC(C#C)C#CC       2.40245    1.389130    0.915190   1.8673   75.93 -0.2555  0.0150  0.2705  1264.1747  0.126244 -346.522428 -346.512609 -346.511665 -346.558247  33.074 -1586.506532 -1594.566257 -1603.456805 -1482.226459
10027    gdb_10028                   COC(C#N)C#CC       3.34071    1.136270    0.879730   3.4214   71.37 -0.2722 -0.0056  0.2666  1298.7958  0.115789 -362.628717 -362.619186 -362.618242 -362.664746  31.143 -1504.599665 -1511.950933 -1520.248484 -1406.828742
10028    gdb_10029                   CC#CC(CO)C=O       3.22737    1.068440    0.838240   3.2584   71.09 -0.2425 -0.0255  0.2170  1344.1325  0.126847 -383.717707 -383.707818 -383.706874 -383.754875  32.366 -1572.370009 -1580.385182 -1589.275729 -1468.680422
10029    gdb_10030                   CCC(C=O)C#CC       3.24652    1.047450    0.827660   2.8456   78.41 -0.2417 -0.0254  0.2163  1407.1307  0.150184 -347.796737 -347.786553 -347.785609 -347.833966  33.727 -1758.295278 -1767.903069 -1777.979608 -1641.529031
10030    gdb_10031                   CNC(C=O)C#CC       3.61797    1.068060    0.883320   1.9143   75.15 -0.2227 -0.0281  0.1946  1334.4174  0.139068 -363.830650 -363.820732 -363.819787 -363.866874  32.883 -1630.971820 -1639.857347 -1649.340263 -1519.952300
10031    gdb_10032                   COC(C=O)C#CC       3.11108    1.131830    0.866540   1.8663   72.41 -0.2407 -0.0370  0.2038  1326.3243  0.125934 -383.704546 -383.694532 -383.693588 -383.742648  32.153 -1564.111363 -1572.048097 -1580.938644 -1461.007869
10032    gdb_10033                   CCN(C=NC)C=O       2.32592    1.594470    1.015620   2.1870   75.13 -0.2450 -0.0180  0.2270  1181.8192  0.152640 -381.154661 -381.145475 -381.144531 -381.188692  31.979 -1685.344847 -1695.577636 -1705.654176 -1565.955612
10033    gdb_10034                   CN=C(CC#C)OC       3.46671    1.394040    1.123660   1.5324   72.23 -0.2499  0.0072  0.2570  1093.4347  0.138513 -363.816396 -363.806705 -363.805761 -363.851285  33.244 -1622.027306 -1631.055278 -1640.538822 -1510.170062
10034    gdb_10035                   CN=C(CC#N)OC       2.85630    1.480720    1.112260   3.5126   67.93 -0.2636  0.0022  0.2658  1088.4273  0.128857 -379.933924 -379.924760 -379.923816 -379.968863  30.842 -1547.173013 -1555.642502 -1564.533049 -1441.724518
10035    gdb_10036                   CCC(CC#C)C#C       2.94448    1.317750    0.955130   0.1801   79.89 -0.2591  0.0387  0.2978  1216.0438  0.150475 -310.608617 -310.599108 -310.598164 -310.642770  34.592 -1776.924138 -1786.956124 -1797.032664 -1658.483697
10036    gdb_10037                   CCC(CC#C)C#N       3.43164    1.251350    0.986380   3.8927   74.12 -0.2740  0.0312  0.3052  1191.8340  0.140103 -326.715506 -326.706286 -326.705342 -326.749687  32.536 -1695.393776 -1704.717932 -1714.201476 -1583.348279
10037    gdb_10038                   CCC(CC#N)C#C       3.33491    1.255560    0.978940   4.1628   74.23 -0.2760  0.0301  0.3061  1190.9044  0.140148 -326.715406 -326.706225 -326.705281 -326.749519  32.492 -1695.331025 -1704.679654 -1714.163198 -1583.242858
10038    gdb_10039                   CCC(CC#N)C#N       3.42315    1.250440    0.984980   5.9315   69.25 -0.3291  0.0130  0.3421  1169.3527  0.129826 -342.820932 -342.812078 -342.811134 -342.854942  30.479 -1612.945369 -1621.610013 -1630.500560 -1507.169941
10039    gdb_10040                   CNC(CC#C)C#N       3.15405    1.366760    0.994180   4.0118   71.45 -0.2470  0.0133  0.2603  1138.4753  0.128896 -342.750122 -342.741100 -342.740155 -342.783967  31.734 -1568.511456 -1577.070679 -1585.960599 -1462.632490
10040    gdb_10041                   CNC(CC#N)C#C       3.34298    1.338540    1.058000   4.5038   70.97 -0.2446  0.0215  0.2661  1101.4820  0.129090 -342.748953 -342.739896 -342.738952 -342.783029  31.790 -1567.777898 -1576.315158 -1585.205706 -1462.043887
10041    gdb_10042                   CNC(CC#N)C#N       3.17721    1.369720    0.997050   0.9641   66.29 -0.2623 -0.0069  0.2554  1112.5327  0.118518 -358.855296 -358.846600 -358.845656 -358.889045  29.751 -1485.904916 -1493.779527 -1502.077078 -1386.343084
10042    gdb_10043                   COC(CC#C)C#C       3.23932    1.357890    1.000810   1.2471   73.09 -0.2605  0.0278  0.2883  1144.5468  0.126368 -346.519534 -346.510220 -346.509276 -346.553678  32.938 -1584.690521 -1593.067138 -1601.957686 -1479.359370
10043    gdb_10044                   COC(CC#C)C#N       3.26009    1.361950    1.005800   2.9014   67.83 -0.2761  0.0081  0.2841  1119.3498  0.115959 -362.625466 -362.616459 -362.615515 -362.659519  30.979 -1502.559633 -1510.239715 -1518.537267 -1403.548753
10044    gdb_10045                   COC(CC#N)C#C       3.24860    1.371120    1.006920   4.3778   67.95 -0.2820  0.0106  0.2926  1114.5010  0.116164 -362.627470 -362.618531 -362.617587 -362.661441  30.815 -1503.817161 -1511.539914 -1519.837466 -1404.754825
10045    gdb_10046                   COC(CC#N)C#N       3.26629    1.375040    1.011510   1.3483   62.82 -0.3058 -0.0099  0.2959  1089.9390  0.105680 -378.731347 -378.722701 -378.721756 -378.765237  28.926 -1420.396742 -1427.414175 -1435.118103 -1327.660952
10046    gdb_10047                   NCC(CC#N)C#N       3.49103    1.259910    0.989960   6.2547   65.68 -0.2656  0.0105  0.2761  1136.4672  0.119121 -358.862203 -358.853467 -358.852523 -358.896085  29.941 -1490.239121 -1498.088631 -1506.386183 -1390.760747
10047    gdb_10048                   OCC(CC#C)C#C       3.39475    1.357850    1.007560   1.6608   72.99 -0.2556  0.0275  0.2831  1117.8160  0.127386 -346.530365 -346.521318 -346.520374 -346.563975  32.951 -1591.487071 -1600.031233 -1608.921781 -1485.820830
10048    gdb_10049                   OCC(CC#C)C#N       3.54236    1.254760    0.987570   3.0625   66.88 -0.2764  0.0197  0.2961  1138.2625  0.116893 -362.636388 -362.627519 -362.626575 -362.670267  31.041 -1509.413286 -1517.179965 -1525.477517 -1410.293220
10049    gdb_10050                   OCC(CC#N)C#C       3.45455    1.260240    0.981050   3.1494   67.13 -0.2781  0.0211  0.2993  1135.0843  0.117008 -362.636960 -362.628162 -362.627218 -362.670738  30.908 -1509.772221 -1517.583453 -1525.881005 -1410.588776
10050    gdb_10051                   OCC(CC#N)C#N       3.53222    1.252600    0.985750   4.7306   62.17 -0.3033  0.0022  0.3055  1116.4474  0.106546 -378.741184 -378.732667 -378.731723 -378.774918  29.016 -1426.569548 -1433.667930 -1441.372485 -1333.735867
10051    gdb_10052                   CCC(CC#C)C=O       3.34271    1.248000    0.975400   2.6576   74.24 -0.2489 -0.0236  0.2254  1207.7251  0.150112 -347.785125 -347.775480 -347.774535 -347.820256  33.566 -1751.008644 -1760.954661 -1771.030573 -1632.925883
10052    gdb_10053                   CCC(CC#N)C=O       3.35353    1.238010    0.970800   5.1091   69.34 -0.2643 -0.0398  0.2245  1188.4571  0.139834 -363.891699 -363.882414 -363.881470 -363.926713  31.501 -1669.280617 -1678.563357 -1688.046901 -1557.501811
10053    gdb_10054                   CCN(CC#C)C=O       2.19222    1.732310    1.090050   3.6358   71.91 -0.2494  0.0215  0.2708  1106.3838  0.140140 -363.852056 -363.842922 -363.841978 -363.886752  31.977 -1644.404277 -1653.781772 -1663.265315 -1532.425924
10054    gdb_10055                   CCN(CC#N)C=O       2.17396    1.767800    1.098270   4.2056   66.95 -0.2690  0.0027  0.2717  1078.9475  0.129791 -379.958191 -379.949421 -379.948476 -379.992643  29.936 -1562.400774 -1571.117501 -1580.007421 -1456.646682
10055    gdb_10056                   CNC(CC#N)C=O       2.64118    1.512420    1.010010   2.8330   66.08 -0.2451 -0.0447  0.2004  1113.0068  0.128722 -379.929860 -379.920772 -379.919828 -379.964649  30.772 -1544.622816 -1553.139996 -1562.030543 -1439.080195
10056    gdb_10057                   COC(CC#C)C=O       2.66806    1.521350    1.018540   2.4331   67.56 -0.2508 -0.0363  0.2145  1114.5706  0.126085 -383.698749 -383.689410 -383.688466 -383.733557  31.934 -1560.473693 -1568.833996 -1577.724543 -1455.303185
10057    gdb_10058                   COC(CC#N)C=O       2.69220    1.536180    1.026400   2.6712   62.61 -0.2740 -0.0513  0.2227  1085.2210  0.115851 -399.806634 -399.797664 -399.796719 -399.841345  29.816 -1479.568331 -1487.271004 -1495.567928 -1380.714328
10058    gdb_10059                   OCC(CC#C)C=O       3.39835    1.261340    0.978170   2.8118   66.89 -0.2519 -0.0252  0.2267  1153.7451  0.126646 -383.705212 -383.695803 -383.694859 -383.740221  32.258 -1564.529284 -1572.845661 -1581.736208 -1459.484905
10059    gdb_10060                   OCC(CC#N)C=O       3.44811    1.239600    1.011610   4.9995   61.86 -0.2655 -0.0406  0.2249  1120.4716  0.116784 -399.812876 -399.803983 -399.803039 -399.847362  29.984 -1483.485242 -1491.236233 -1499.533784 -1384.490049
10060    gdb_10061                    CC#CC(CO)CO       2.60463    1.143820    0.829420   2.0693   73.03 -0.2391  0.0583  0.2974  1380.6067  0.150852 -384.903651 -384.893232 -384.892287 -384.940524  34.876 -1688.708923 -1698.168621 -1708.244533 -1571.463259
10061    gdb_10062                    CCC(CC)C#CC       1.83076    1.489410    0.872760   0.2329   87.34 -0.2410  0.0604  0.3014  1417.2138  0.197619 -313.063509 -313.052635 -313.051691 -313.100920  37.397 -2061.687722 -2074.417370 -2086.865893 -1918.549782
10062    gdb_10063                    CCC(CO)C#CC       2.55776    1.141750    0.825700   1.5226   80.21 -0.2428  0.0609  0.3037  1426.3687  0.174214 -348.984377 -348.973711 -348.972766 -349.021832  36.146 -1875.698447 -1886.780884 -1898.042788 -1745.703055
10063    gdb_10064                    CCC(OC)C#CC       2.89584    1.125380    0.846740   1.3409   80.99 -0.2470  0.0466  0.2936  1418.2286  0.173723 -348.977223 -348.966630 -348.965685 -349.014078  35.726 -1871.209248 -1882.337492 -1893.599396 -1740.837350
10064    gdb_10065                    COC(CO)C#CC       2.98655    1.128320    0.852220   2.6608   73.62 -0.2496  0.0354  0.2850  1357.7237  0.150909 -384.901043 -384.890940 -384.889996 -384.937670  33.978 -1687.072379 -1696.730370 -1706.806910 -1569.672348
10065    gdb_10066                    CCC(CC#C)OC       3.33995    1.234710    0.974270   0.7199   77.60 -0.2399  0.0498  0.2897  1244.6294  0.173479 -348.966541 -348.956318 -348.955373 -349.002524  35.805 -1864.506197 -1875.866619 -1887.128523 -1733.587111
10066    gdb_10067                    CCC(CC#N)OC       3.40235    1.257150    0.984530   3.4663   72.38 -0.2618  0.0309  0.2928  1206.7002  0.163392 -365.075673 -365.065877 -365.064932 -365.110961  33.650 -1784.383337 -1795.122526 -1805.791434 -1659.405507
10067    gdb_10068                    CCC(CC)CC#C       2.16282    1.393810    0.923770   0.7370   84.31 -0.2572  0.0572  0.3144  1332.9925  0.197634 -313.049674 -313.039339 -313.038395 -313.085230  37.303 -2053.006135 -2066.074010 -2078.522534 -1908.704165
10068    gdb_10069                    CCC(CC)CC#N       3.10098    1.188240    0.981090   4.0674   78.59 -0.3118  0.0363  0.3480  1263.7282  0.187789 -329.157748 -329.147962 -329.147018 -329.192607  34.997 -1972.219371 -1984.742569 -1996.598096 -1833.857402
10069    gdb_10070                    CCC(CO)CC#C       3.11855    1.184540    0.925080   1.8292   77.21 -0.2595  0.0521  0.3116  1276.2163  0.174142 -348.970100 -348.959972 -348.959028 -349.005552  36.024 -1866.739501 -1878.159537 -1889.422069 -1735.487209
10070    gdb_10071                    CCC(CO)CC#N       3.35857    1.228600    0.961350   4.4008   71.99 -0.2676  0.0222  0.2898  1222.1309  0.164265 -365.081067 -365.071532 -365.070588 -365.115711  33.656 -1787.768121 -1798.671090 -1809.340625 -1662.386175
10071    gdb_10072                    CCN(CC)CC#N       3.12440    1.258960    1.031840   4.1761   75.85 -0.2276  0.0251  0.2528  1206.6559  0.175892 -345.185739 -345.176061 -345.175117 -345.220712  34.170 -1841.179804 -1852.881592 -1864.144124 -1709.266745
10072    gdb_10073                    COC(CO)CC#C       3.42501    1.248770    0.979670   1.6774   70.18 -0.2509  0.0454  0.2963  1184.6340  0.150725 -384.889961 -384.880307 -384.879363 -384.924869  33.995 -1680.118324 -1690.058067 -1700.134607 -1561.639605
10073    gdb_10074                    COC(CO)CC#N       2.83322    1.426490    1.058600   3.7447   65.08 -0.2698  0.0350  0.3048  1113.2565  0.140649 -400.998882 -400.989691 -400.988747 -401.033400  31.677 -1599.863061 -1609.204160 -1618.687703 -1487.516987
10074    gdb_10075                    C#CCC(CO)CO       3.48399    1.166190    0.932560   1.9897   69.66 -0.2536  0.0461  0.2997  1221.7938  0.151951 -384.897962 -384.888693 -384.887749 -384.931963  33.733 -1685.139024 -1695.320358 -1705.396897 -1566.091154
10075    gdb_10076                  C(C#N)C(CO)CO       3.48552    1.178310    0.937350   6.3492   64.97 -0.2619  0.0277  0.2896  1192.1718  0.141286 -401.004155 -400.995089 -400.994145 -401.038257  31.920 -1603.171916 -1612.591453 -1622.074997 -1490.564798
10076    gdb_10077                    CCC(CC)CC=O       3.18331    1.153100    0.952560   2.7274   78.70 -0.2472 -0.0192  0.2279  1299.7871  0.197933 -350.225572 -350.215385 -350.214441 -350.261525  35.862 -2026.707860 -2039.867979 -2052.316503 -1882.398988
10077    gdb_10078                    CCC(CC)NC=O       2.00332    1.743690    1.065810   3.5936   76.00 -0.2482  0.0343  0.2825  1195.1449  0.187340 -366.304268 -366.294195 -366.293251 -366.340355  35.260 -1927.486137 -1939.828612 -1951.684139 -1789.638725
10078    gdb_10079                    CCC(CC)OC=O       1.84907    1.817950    0.982640   4.0404   72.70 -0.2743  0.0116  0.2858  1229.4931  0.174445 -386.179210 -386.169301 -386.168357 -386.214895  34.198 -1861.282055 -1872.838889 -1884.101420 -1729.919949
10079    gdb_10080                    CCC(CC=O)OC       3.13004    1.190740    0.945860   2.2555   72.78 -0.2440 -0.0227  0.2214  1269.8009  0.173585 -386.143010 -386.132836 -386.131892 -386.179403  34.500 -1838.566229 -1849.956773 -1861.219304 -1707.648399
10080    gdb_10081                    CCC(CO)CC=O       3.18702    1.102760    0.876430   3.2822   72.41 -0.2503 -0.0213  0.2291  1317.1217  0.173988 -386.147735 -386.137579 -386.136635 -386.184099  34.801 -1841.531210 -1852.933048 -1864.195580 -1710.595182
10081    gdb_10082                    CCC(CO)NC=O       2.38766    1.553170    1.090620   4.0022   69.15 -0.2458  0.0363  0.2821  1134.0211  0.164296 -402.226985 -402.217313 -402.216369 -402.262029  33.691 -1742.657126 -1753.473499 -1764.143035 -1617.270161
10082    gdb_10083                    CCC(CO)OC=N       2.16226    1.591370    1.035740   3.2782   70.38 -0.2605  0.0173  0.2777  1182.6196  0.163704 -402.197628 -402.188040 -402.187096 -402.232830  33.435 -1724.235345 -1735.104428 -1745.773964 -1598.947525
10083    gdb_10084                    CCC(CO)OC=O       2.19377    1.564900    1.027930   3.1945   65.67 -0.2766  0.0010  0.2776  1164.2598  0.151485 -422.100827 -422.091406 -422.090462 -422.135918  32.467 -1675.762784 -1685.848109 -1695.924649 -1557.142876
10084    gdb_10085                    COC(CO)CC=O       2.79898    1.273960    0.971040   3.3783   65.59 -0.2438 -0.0201  0.2237  1204.1892  0.150665 -422.068029 -422.058402 -422.057458 -422.103575  32.692 -1655.181744 -1665.137802 -1675.214342 -1536.847352
10085    gdb_10086                  C(C=O)C(CO)CO       3.08366    1.298190    1.054820   4.0641   64.70 -0.2523 -0.0273  0.2250  1136.7487  0.151273 -422.074858 -422.065403 -422.064459 -422.109301  32.969 -1659.467003 -1669.530993 -1679.607532 -1540.440469
10086    gdb_10087                  C(C(CO)NC=O)O       3.03091    1.425160    1.185970   1.4529   61.51 -0.2562  0.0220  0.2782  1042.7909  0.142216 -438.154027 -438.145266 -438.144322 -438.187837  31.137 -1560.542092 -1570.152392 -1579.635936 -1447.495718
10087    gdb_10088                    OCC(CO)OC=N       2.41136    1.912390    1.648820   2.6558   62.03 -0.2496  0.0095  0.2590   894.7776  0.142536 -438.128618 -438.120459 -438.119515 -438.161184  29.887 -1544.597716 -1554.585777 -1564.069320 -1430.770721
10088    gdb_10089                  C(C(CO)OC=O)O       2.67308    1.527950    1.320290   3.7860   58.07 -0.2653  0.0031  0.2684   990.1709  0.129176 -458.019041 -458.010362 -458.009417 -458.052907  30.389 -1488.108101 -1496.881304 -1505.771224 -1381.834431
10089    gdb_10090                   CCC(=NC)NC=O       2.43969    1.670230    1.009930   2.9869   73.79 -0.2504 -0.0198  0.2306  1156.4405  0.152267 -381.155587 -381.146197 -381.145253 -381.190171  32.540 -1685.925920 -1696.030698 -1706.107237 -1566.883698
10090    gdb_10091                   CCC(=NC)OC=O       3.09846    1.343850    0.989650   2.4199   68.36 -0.2701 -0.0093  0.2608  1181.1898  0.138906 -401.028008 -401.018507 -401.017563 -401.063125  31.884 -1618.139888 -1627.286459 -1636.770003 -1506.169692
10091    gdb_10092                   CN=C(CO)NC=O       2.58376    1.676330    1.029720   5.2761   66.73 -0.2541 -0.0327  0.2214  1092.8489  0.129025 -417.080220 -417.071293 -417.070349 -417.114164  30.824 -1502.299217 -1510.916798 -1519.807345 -1395.970327
10092    gdb_10093                   CN=C(CO)OC=O       2.30035    1.716950    1.051380   2.8285   62.82 -0.2704 -0.0285  0.2419  1088.6831  0.116224 -436.946861 -436.937752 -436.936808 -436.981639  30.267 -1430.886182 -1438.501004 -1446.798556 -1331.818199
10093    gdb_10094                   CNC(=NC)NC=O       2.57881    1.729700    1.049190   2.0335   71.10 -0.2122 -0.0130  0.1993  1106.1973  0.141069 -397.213284 -397.203696 -397.202752 -397.248630  32.182 -1573.527136 -1582.618486 -1592.102030 -1461.340449
10094    gdb_10095                   CN=C(CC=O)OC       2.76205    1.425910    1.037890   2.0580   68.78 -0.2492 -0.0314  0.2178  1146.4458  0.138982 -401.006881 -400.997241 -400.996296 -401.044171  31.764 -1604.882505 -1613.941853 -1623.424769 -1494.275887
10095    gdb_10096                   CN=C(NC=O)OC       2.73043    1.698110    1.060980   2.9684   67.08 -0.2467 -0.0110  0.2357  1084.3341  0.128705 -417.080120 -417.070844 -417.069899 -417.115384  30.812 -1502.236466 -1510.635046 -1519.524966 -1396.735888
10096    gdb_10097                   CCC(CC=O)C#C       2.93435    1.224430    0.914830   2.2153   74.86 -0.2522 -0.0281  0.2242  1253.0467  0.150144 -347.785233 -347.775670 -347.774725 -347.820166  33.480 -1751.076415 -1761.073888 -1771.149800 -1632.869407
10097    gdb_10098                   CCC(CC=O)C#N       3.26256    1.164570    0.914920   3.5703   69.48 -0.2628 -0.0370  0.2258  1249.3210  0.139960 -363.892611 -363.883346 -363.882402 -363.927574  31.435 -1669.852905 -1679.148196 -1688.631739 -1558.042096
10098    gdb_10099                   CCC(NC=O)C#C       2.42792    1.612240    1.084240   3.3022   71.97 -0.2538  0.0195  0.2733  1107.0173  0.139961 -363.857497 -363.848160 -363.847216 -363.892396  32.651 -1647.818554 -1657.068664 -1666.552207 -1535.967584
10099    gdb_10100                   CCC(NC=O)C#N       2.30209    1.674960    1.091770   3.8265   66.80 -0.2744  0.0012  0.2755  1083.5428  0.129652 -379.963752 -379.954796 -379.953852 -379.998324  30.606 -1565.890351 -1574.490362 -1583.380910 -1460.211560
10100    gdb_10101                   CCC(OC=N)C#C       2.16389    1.688430    0.993560   3.1590   73.15 -0.2658  0.0168  0.2826  1172.8860  0.139321 -363.825955 -363.816601 -363.815656 -363.860684  32.548 -1628.025665 -1637.265107 -1646.748023 -1516.068019
10101    gdb_10102                   CCC(OC=N)C#N       2.19073    1.682330    0.997170   3.5331   68.16 -0.2852 -0.0017  0.2835  1149.7071  0.128865 -379.930589 -379.921553 -379.920608 -379.965256  30.592 -1545.080270 -1553.630080 -1562.520000 -1439.461093
10102    gdb_10103                   CCC(OC=O)C#C       2.14092    1.688320    0.990600   3.8558   68.47 -0.2776 -0.0012  0.2763  1153.9246  0.127047 -383.728913 -383.719734 -383.718790 -383.763612  31.557 -1579.401875 -1587.862579 -1596.753126 -1474.162968
10103    gdb_10104                   CCC(OC=O)C#N       2.17257    1.670190    0.992620   4.3462   63.61 -0.2994 -0.0205  0.2789  1131.8078  0.116592 -399.832384 -399.823545 -399.822601 -399.866983  29.591 -1495.726687 -1503.511564 -1511.809116 -1396.802404
10104    gdb_10105                   CNC(CC=O)C#N       3.03632    1.460280    1.042310   2.8208   66.13 -0.2462 -0.0474  0.1988  1092.7176  0.128875 -379.929753 -379.920847 -379.919903 -379.963699  30.481 -1544.555673 -1553.187059 -1562.077606 -1438.484061
10105    gdb_10106                   COC(CC=O)C#C       3.13719    1.243360    0.928250   3.1398   68.15 -0.2488 -0.0264  0.2224  1204.3530  0.126204 -383.697708 -383.688341 -383.687397 -383.732698  31.842 -1559.820457 -1568.163189 -1577.053736 -1454.764155
10106    gdb_10107                   COC(CC=O)C#N       3.19059    1.239290    0.930190   2.8210   63.09 -0.2654 -0.0421  0.2233  1181.2115  0.115779 -399.802765 -399.793704 -399.792760 -399.837691  29.912 -1477.140498 -1484.786068 -1493.083619 -1378.421410
10107    gdb_10108                   NCC(NC=O)C#N       2.68904    1.583410    1.116470   3.4987   63.22 -0.2586  0.0072  0.2658  1039.0090  0.118987 -396.004620 -395.995833 -395.994889 -396.038640  30.059 -1442.931218 -1450.748097 -1459.045649 -1343.283416
10108    gdb_10109                   NCC(OC=N)C#N       2.20777    1.703010    1.005340   3.1017   64.62 -0.2617 -0.0023  0.2594  1117.4944  0.118277 -395.972878 -395.964016 -395.963072 -396.007410  29.988 -1423.012827 -1430.782643 -1439.080195 -1323.686310
10109    gdb_10110                   NCC(OC=O)C#N       2.31066    1.630910    1.002610   4.2764   60.21 -0.2712 -0.0169  0.2543  1097.4694  0.106023 -415.874788 -415.866124 -415.865180 -415.909479  28.995 -1373.731408 -1380.736918 -1388.441474 -1281.242229
10110    gdb_10111                   OCC(CC=O)C#C       3.18058    1.431430    1.032840   3.6821   67.61 -0.2517 -0.0461  0.2056  1091.3254  0.127632 -383.710346 -383.701577 -383.700633 -383.743922  31.286 -1567.750915 -1576.468898 -1585.359445 -1461.807316
10111    gdb_10112                   OCC(CC=O)C#N       3.39525    1.161150    0.915450   2.4263   62.58 -0.2678 -0.0419  0.2260  1195.2835  0.116695 -399.813516 -399.804593 -399.803649 -399.848206  29.969 -1483.886848 -1491.619013 -1499.916565 -1385.019667
10112    gdb_10113                   OCC(NC=O)C#C       2.84340    1.458610    1.108970   3.0942   64.77 -0.2562  0.0190  0.2752  1062.0864  0.117174 -399.781014 -399.772255 -399.771311 -399.815141  30.699 -1463.491550 -1471.326627 -1479.624179 -1364.271082
10113    gdb_10114                   OCC(NC=O)C#N       2.85585    1.474860    1.120070   3.2548   59.73 -0.2743  0.0012  0.2755  1035.5999  0.106694 -415.886668 -415.878226 -415.877282 -415.920603  28.789 -1381.186215 -1388.331032 -1396.035588 -1288.222639
10114    gdb_10115                   OCC(OC=N)C#C       2.69525    1.513400    1.102730   3.1730   65.63 -0.2709  0.0108  0.2816  1072.6397  0.116220 -399.746769 -399.737843 -399.736899 -399.781024  30.850 -1442.002504 -1449.732788 -1458.030339 -1342.862357
10115    gdb_10116                   OCC(OC=N)C#N       2.76527    1.505790    1.106910   3.6147   60.81 -0.2927 -0.0073  0.2853  1050.7142  0.105704 -415.850605 -415.841996 -415.841051 -415.884735  28.930 -1358.556357 -1365.596381 -1373.300309 -1265.715146
10116    gdb_10117                   OCC(OC=O)C#C       2.71974    1.483250    1.088180   3.0608   61.02 -0.2780 -0.0086  0.2694  1060.9599  0.103908 -419.649043 -419.640270 -419.639326 -419.683267  29.897 -1392.949498 -1399.887238 -1407.591793 -1300.527463
10117    gdb_10118                   OCC(OC=O)C#N       2.79502    1.460870    1.083530   3.9267   56.38 -0.3034 -0.0283  0.2752  1045.3608  0.093374 -435.751655 -435.743202 -435.742258 -435.785855  27.974 -1308.735280 -1314.984643 -1322.096202 -1222.675559
10118    gdb_10119                   CCC(CC=O)C=O       3.06147    1.152640    0.905710   3.3274   69.77 -0.2576 -0.0386  0.2190  1274.7392  0.149896 -384.961657 -384.951959 -384.951015 -384.997768  32.438 -1725.108210 -1735.020342 -1745.096881 -1607.384384
10119    gdb_10120                   CCC(NC=O)C=O       2.49733    1.665720    1.103820   2.1417   66.41 -0.2576 -0.0404  0.2173  1073.9138  0.140370 -401.040005 -401.030985 -401.030041 -401.074343  31.039 -1625.668114 -1635.116517 -1644.600060 -1513.209088
10120    gdb_10121                   CCC(OC=N)C=O       2.45023    1.619130    1.030950   4.2403   68.21 -0.2545 -0.0396  0.2149  1136.6440  0.139306 -401.004769 -400.995615 -400.994670 -401.039231  31.305 -1603.557206 -1612.921523 -1622.404439 -1491.175992
10121    gdb_10122                   CCC(OC=O)C=O       2.49865    1.607570    1.032280   5.3095   63.41 -0.2721 -0.0474  0.2247  1113.9447  0.127089 -420.907916 -420.898950 -420.898006 -420.942175  30.305 -1555.052016 -1563.645751 -1572.536299 -1449.280981
10122    gdb_10123                   CCN(CC=O)C=O       2.20397    1.583930    1.015950   3.6283   67.22 -0.2488 -0.0361  0.2127  1150.8678  0.139844 -401.031360 -401.022223 -401.021279 -401.066417  30.942 -1620.243298 -1629.618283 -1639.101826 -1508.235452
10123    gdb_10124                   COC(CC=O)C=O       2.64806    1.311350    0.936880   3.2722   63.59 -0.2481 -0.0453  0.2027  1196.5758  0.125886 -420.875891 -420.866435 -420.865491 -420.911729  30.868 -1534.956040 -1543.242296 -1552.132844 -1430.175842
10124    gdb_10125                   OCC(CC=O)C=O       3.06409    1.319830    1.100540   3.3591   61.66 -0.2516 -0.0269  0.2247  1091.9366  0.126954 -420.887053 -420.877884 -420.876939 -420.922005  30.760 -1541.960295 -1550.426647 -1559.316567 -1436.624125
10125    gdb_10126                   OCC(NC=O)C=O       2.70639    1.600700    1.186600   0.8461   58.87 -0.2659 -0.0432  0.2227  1002.8468  0.117208 -436.962999 -436.954410 -436.953466 -436.996782  29.418 -1441.012923 -1448.954049 -1457.251601 -1341.320568
10126    gdb_10127                   OCC(OC=N)C=O       2.94136    1.512810    1.173440   3.9123   60.67 -0.2600 -0.0420  0.2180  1026.5032  0.116283 -436.926885 -436.918202 -436.917258 -436.960795  29.594 -1418.351063 -1426.233203 -1434.530755 -1318.738401
10127    gdb_10128                   OCC(OC=O)C=O       2.99039    1.503400    1.171390   4.4845   56.00 -0.2760 -0.0496  0.2264  1005.4490  0.104027 -456.829588 -456.821087 -456.820142 -456.863299  28.621 -1369.567258 -1376.675052 -1384.378980 -1276.567287
10128    gdb_10129                   CCN=C(C#N)NC       2.30521    1.627520    1.014250   2.8932   75.17 -0.2398 -0.0366  0.2032  1172.7357  0.140920 -360.059585 -360.049983 -360.049039 -360.094528  32.630 -1613.755483 -1622.838675 -1632.322219 -1501.571934
10129    gdb_10130                   CCN=C(C=O)NC       2.50282    1.469180    0.998080   0.5327   75.30 -0.2215 -0.0670  0.1545  1204.8839  0.151654 -381.131102 -381.121276 -381.120332 -381.166987  33.253 -1670.561362 -1680.392546 -1690.469085 -1552.335529
10130    gdb_10131                   CCNC(=NC)C#N       3.35485    1.216410    0.909010   3.0827   75.30 -0.2389 -0.0356  0.2033  1270.1302  0.140786 -360.059701 -360.050128 -360.049184 -360.094483  32.629 -1613.828274 -1622.929664 -1632.413208 -1501.543696
10131    gdb_10132                   CCOC(=NC)C#C       3.30004    1.285980    0.941600   0.4647   75.88 -0.2490 -0.0217  0.2273  1240.9585  0.138957 -363.832996 -363.823502 -363.822557 -363.867496  32.954 -1632.443956 -1641.595547 -1651.078463 -1520.342610
10132    gdb_10133                   CCOC(=NC)C#N       3.38924    1.275940    0.943280   3.3319   70.47 -0.2765 -0.0462  0.2303  1219.2417  0.128567 -379.935544 -379.926391 -379.925447 -379.969829  31.032 -1548.189577 -1556.665969 -1565.556516 -1442.330692
10133    gdb_10134                   CCCC(C#C)C#C       2.76062    1.254710    0.909010   0.7064   79.70 -0.2602  0.0352  0.2954  1288.1294  0.150357 -310.603406 -310.593807 -310.592862 -310.637833  34.643 -1773.654188 -1783.629699 -1793.705611 -1655.385685
10134    gdb_10135                   CCCC(C#C)C#N       2.83760    1.252450    0.915040   3.7369   74.67 -0.2841  0.0145  0.2986  1262.1077  0.140107 -326.710587 -326.701346 -326.700402 -326.744865  32.528 -1692.307059 -1701.618038 -1711.101581 -1580.322431
10135    gdb_10136                   CCCC(C#N)C#N       2.83548    1.259940    0.917880   4.5228   69.72 -0.3363 -0.0089  0.3274  1235.9882  0.129740 -342.814125 -342.805232 -342.804288 -342.848221  30.536 -1608.673915 -1617.314086 -1626.204634 -1502.952453
10136    gdb_10137                   CCNC(C#C)C#N       2.76825    1.332380    0.948930   4.3658   71.65 -0.2548  0.0021  0.2568  1209.3699  0.128764 -342.744773 -342.735668 -342.734724 -342.778949  31.835 -1565.154911 -1573.662050 -1582.552598 -1459.483650
10137    gdb_10138                   CCNC(C#N)C#N       2.81786    1.336410    0.955740   4.1855   66.86 -0.2763 -0.0203  0.2560  1183.2381  0.118268 -358.847995 -358.839200 -358.838256 -358.882015  29.954 -1481.323473 -1489.135960 -1497.433512 -1381.931695
10138    gdb_10139                   CCOC(C#C)C#C       2.74147    1.402900    0.977990   1.1407   73.45 -0.2668  0.0091  0.2760  1190.0459  0.126143 -346.515294 -346.505975 -346.505031 -346.549570  32.963 -1582.029883 -1590.403363 -1599.293910 -1476.781563
10139    gdb_10140                   CCOC(C#C)C#N       2.80785    1.400180    0.984620   3.2010   68.51 -0.2878 -0.0121  0.2756  1164.7283  0.115738 -362.620538 -362.611539 -362.610595 -362.654693  30.982 -1499.467268 -1507.152371 -1515.449923 -1400.520394
10140    gdb_10141                   CCOC(C#N)C#N       2.79532    1.410360    0.987440   4.5876   63.51 -0.3134 -0.0368  0.2766  1140.5867  0.105232 -378.721445 -378.712760 -378.711816 -378.755480  29.087 -1414.183148 -1421.176108 -1428.880664 -1321.538347
10141    gdb_10142                   COCC(C#C)C#C       2.85200    1.350170    0.961630   1.3535   72.96 -0.2601  0.0346  0.2947  1196.3745  0.126495 -346.514658 -346.505286 -346.504341 -346.549018  32.840 -1581.630787 -1589.971009 -1598.860929 -1476.435178
10142    gdb_10143                   COCC(C#C)C#N       2.95490    1.347270    0.971340   4.4053   68.03 -0.2770  0.0132  0.2902  1168.1713  0.116232 -362.621589 -362.612569 -362.611625 -362.655817  30.745 -1500.126780 -1507.798705 -1516.096257 -1401.225714
10143    gdb_10144           [NH3+]CC[C-](C#N)C#N       2.65152    1.457990    1.064860   5.8583   66.29 -0.2686 -0.0032  0.2655  1095.9347  0.119264 -358.858483 -358.849861 -358.848917 -358.892223  29.837 -1487.904788 -1495.825834 -1504.123385 -1388.337307
10144    gdb_10145                   C#CC(CCO)C#C       2.79615    1.263310    0.910690   1.4739   72.27 -0.2631  0.0329  0.2960  1227.8933  0.126838 -346.522478 -346.513059 -346.512114 -346.556832  33.407 -1586.537907 -1594.848636 -1603.738556 -1481.338533
10145    gdb_10146                   OCCC(C#C)C#N       2.87210    1.262650    0.917120   2.9462   67.30 -0.2800  0.0121  0.2921  1201.4806  0.116556 -362.629284 -362.620220 -362.619276 -362.663482  31.300 -1504.955462 -1512.599777 -1520.897328 -1406.035571
10146    gdb_10147                   CCNC(=NC)C=O       4.03611    1.113470    0.888280   3.0489   74.85 -0.2259 -0.0648  0.1611  1304.5725  0.151026 -381.126762 -381.116948 -381.116004 -381.162037  33.450 -1667.837973 -1677.676687 -1687.753226 -1549.229360
10147    gdb_10148                   CCOC(=NC)C=O       4.02863    1.169670    0.922040   1.9704   69.53 -0.2415 -0.0711  0.1704  1251.8423  0.138890 -401.007169 -400.997694 -400.996749 -401.042129  31.941 -1605.063228 -1614.226114 -1623.709030 -1492.994513
10148    gdb_10149                   CCCC(C=O)C#C       2.67464    1.256180    0.900750   2.3004   75.29 -0.2517 -0.0314  0.2203  1287.6577  0.150233 -347.784756 -347.775091 -347.774146 -347.820062  33.547 -1750.777093 -1760.710560 -1770.786472 -1632.804146
10149    gdb_10150                   CCCC(C=O)C#N       2.49645    1.296290    0.900290   2.8368   70.18 -0.2767 -0.0515  0.2253  1267.3840  0.139996 -363.891183 -363.881869 -363.880925 -363.926377  31.466 -1668.956822 -1678.221365 -1687.704908 -1557.290968
10150    gdb_10151                   CCNC(C=O)C#C       3.01875    1.300090    0.988470   1.3727   72.10 -0.2287 -0.0344  0.1943  1197.6898  0.139006 -363.821284 -363.811876 -363.810932 -363.855984  32.740 -1625.094570 -1634.300127 -1643.783671 -1513.118727
10151    gdb_10152                   CCNC(C=O)C#N       2.61956    1.343620    0.936620   3.3696   67.20 -0.2619 -0.0577  0.2042  1213.9072  0.128496 -379.923832 -379.914606 -379.913662 -379.959277  30.827 -1540.840192 -1549.270775 -1558.161323 -1435.709217
10152    gdb_10153                   CCOC(C=O)C#C       2.87559    1.303550    0.950070   2.8451   68.54 -0.2555 -0.0381  0.2174  1210.9240  0.125992 -383.698481 -383.689038 -383.688094 -383.733614  31.980 -1560.305521 -1568.600563 -1577.491110 -1455.338953
10153    gdb_10154                   CCOC(C=O)C#N       3.04813    1.282530    0.952820   4.0320   63.32 -0.2816 -0.0587  0.2229  1188.6110  0.115433 -399.802412 -399.793237 -399.792293 -399.837863  30.074 -1476.918988 -1484.493021 -1492.790573 -1378.529341
10154    gdb_10155                   CNCC(C=O)C#N       2.44686    1.440920    0.951490   1.9722   66.57 -0.2403 -0.0529  0.1874  1190.4729  0.128853 -379.926867 -379.917770 -379.916825 -379.961563  30.525 -1542.744682 -1551.256214 -1560.146134 -1437.143702
10155    gdb_10156                   COCC(C=O)C#C       2.82216    1.338480    0.952730   3.4738   68.92 -0.2502 -0.0284  0.2219  1196.0892  0.126452 -383.696972 -383.687608 -383.686664 -383.731760  31.724 -1559.358610 -1567.703225 -1576.593772 -1454.175551
10156    gdb_10157                   COCC(C=O)C#N       2.50294    1.477320    0.979680   2.8803   63.01 -0.2758 -0.0551  0.2206  1150.0846  0.116040 -399.802494 -399.793456 -399.792511 -399.837330  29.646 -1476.970443 -1484.630446 -1492.927370 -1378.194879
10157    gdb_10158                   OCCC(C=O)C#C       2.70924    1.265590    0.904210   1.1384   67.96 -0.2551 -0.0346  0.2205  1225.6763  0.126731 -383.704057 -383.694575 -383.693630 -383.739323  32.294 -1563.804511 -1572.075080 -1580.965000 -1458.921402
10158    gdb_10159                   OCCC(C=O)C#N       2.54994    1.295020    0.902340   2.4939   62.90 -0.2797 -0.0535  0.2261  1208.0351  0.116433 -399.810058 -399.800915 -399.799970 -399.845120  30.252 -1481.716921 -1489.311035 -1497.607959 -1383.083174
10159    gdb_10160                   CCCC(C=O)C=O       2.57152    1.240070    0.880550   2.1288   70.00 -0.2577 -0.0545  0.2032  1302.6014  0.150183 -384.963514 -384.954002 -384.953058 -384.998911  32.211 -1726.273494 -1736.302343 -1746.378882 -1608.101627
10160    gdb_10161                   CCCN(C=N)C=O       3.69925    1.121890    0.924210   5.4651   72.38 -0.2405 -0.0173  0.2232  1275.2738  0.152693 -381.142712 -381.133448 -381.132504 -381.177559  31.740 -1677.846742 -1688.030585 -1698.107125 -1558.969554
10161    gdb_10162                   CCCN(C=O)C=O       3.77881    1.116800    0.925580   5.9101   67.40 -0.2513 -0.0358  0.2155  1255.4629  0.140096 -401.042931 -401.033769 -401.032825 -401.077786  30.907 -1627.504205 -1636.863502 -1646.347045 -1515.369602
10162    gdb_10163                   CCNC(C=O)C=O       3.22919    1.172900    0.905680   4.3307   66.73 -0.2472 -0.0447  0.2025  1262.0826  0.138265 -400.997393 -400.987764 -400.986820 -401.033478  31.835 -1598.928700 -1607.994950 -1617.478494 -1487.565933
10163    gdb_10164                   CCOC(C=O)C=O       3.20687    1.281760    0.973490   2.3498   63.50 -0.2496 -0.0528  0.1968  1179.7403  0.125954 -420.879720 -420.870506 -420.869562 -420.914554  30.767 -1537.358772 -1545.796885 -1554.687433 -1431.948555
10164    gdb_10165                   COCC(C=O)C=O       2.64709    1.360470    0.938930   2.4192   63.35 -0.2576 -0.0506  0.2071  1197.5978  0.126301 -420.876647 -420.867301 -420.866357 -420.912010  30.537 -1535.430437 -1543.785719 -1552.676267 -1430.352172
10165    gdb_10166                 C(CO)C(C=O)C=O       2.56021    1.228260    0.886150   2.7305   63.50 -0.2565 -0.0581  0.1983  1244.4883  0.126612 -420.879851 -420.870359 -420.869415 -420.915784  31.159 -1537.440976 -1545.704642 -1554.595189 -1432.720391
10166    gdb_10167                 C(CO)N(C=N)C=O       3.72418    1.363170    1.059210   1.2058   65.25 -0.2541 -0.0384  0.2157  1073.1092  0.130988 -417.082444 -417.074285 -417.073341 -417.115397  29.074 -1503.694797 -1512.794305 -1521.684852 -1396.744045
10167    gdb_10168                 C(CO)N(C=O)C=O       3.18310    1.458710    1.140470   6.3917   60.17 -0.2464 -0.0307  0.2157  1031.9512  0.116862 -436.963547 -436.954776 -436.953832 -436.997634  29.507 -1441.356798 -1449.183717 -1457.481269 -1341.855205
10168    gdb_10169                    CCCC(=NC)OC       2.71496    1.248700    0.878540   2.6361   78.53 -0.2401  0.0355  0.2756  1371.0729  0.185956 -366.267971 -366.257433 -366.256489 -366.304639  35.738 -1904.709443 -1916.760126 -1928.615654 -1767.226614
10169    gdb_10170                    CCC(=NC)OCC       2.63415    1.321700    0.948490   0.7330   78.73 -0.2384  0.0363  0.2747  1318.3892  0.186289 -366.278184 -366.267795 -366.266850 -366.314557  35.652 -1911.118193 -1923.262374 -1935.117274 -1773.450248
10170    gdb_10171                    CCOC(=NC)CO       2.48153    1.438040    0.939370   1.3572   71.41 -0.2424  0.0271  0.2696  1264.1303  0.162813 -402.198001 -402.187879 -402.186934 -402.234221  34.331 -1724.469406 -1735.003399 -1745.672307 -1599.820390
10171    gdb_10172                    CN=C(CCO)OC       3.74934    1.065040    0.862200   1.7292   70.45 -0.2437  0.0196  0.2632  1343.6744  0.162426 -402.182761 -402.172470 -402.171526 -402.218714  34.608 -1714.906168 -1725.334113 -1736.003649 -1590.089608
10172    gdb_10173                    CN=C(COC)OC       2.62896    1.558650    1.150370   1.5176   71.30 -0.2444  0.0161  0.2605  1119.8660  0.162672 -402.178196 -402.168016 -402.167072 -402.214452  33.845 -1712.041590 -1722.539188 -1733.208723 -1587.415165
10173    gdb_10174                    CCC(CCO)C#C       3.20592    1.069470    0.846360   0.9980   77.21 -0.2576  0.0515  0.3091  1381.5900  0.174324 -348.972263 -348.962128 -348.961184 -349.007440  35.973 -1868.096803 -1879.512447 -1890.774978 -1736.671946
10174    gdb_10175                    CCC(CCO)C#N       3.31751    1.068550    0.852070   3.0028   72.08 -0.2743  0.0325  0.3068  1355.7251  0.164052 -365.081449 -365.071638 -365.070693 -365.116574  33.897 -1788.007829 -1798.737606 -1809.406514 -1662.927715
10175    gdb_10176                    CCC(COC)C#C       2.89261    1.189920    0.884880   1.0148   78.24 -0.2578  0.0556  0.3134  1343.7674  0.174014 -348.965791 -348.955710 -348.954766 -349.001002  35.426 -1864.035565 -1875.485094 -1886.747626 -1732.632043
10176    gdb_10177                    CCC(COC)C#N       3.38465    1.140180    0.903070   4.4730   72.92 -0.2693  0.0365  0.3058  1319.2987  0.163689 -365.073139 -365.063366 -365.062422 -365.108289  33.361 -1782.793230 -1793.546851 -1804.216387 -1657.728803
10177    gdb_10178                    CCCC(CC)C#C       2.89185    1.085110    0.829590   0.7249   84.90 -0.2569  0.0574  0.3143  1455.1989  0.197733 -313.050880 -313.040508 -313.039564 -313.086413  37.273 -2053.762911 -2066.807568 -2079.256092 -1909.446509
10178    gdb_10179                    CCCC(CC)C#N       3.27571    1.063780    0.851260   3.8260   79.36 -0.3106  0.0355  0.3461  1420.4409  0.187563 -329.161984 -329.151995 -329.151051 -329.197180  35.122 -1974.877500 -1987.273312 -1999.128840 -1836.727001
10179    gdb_10180                    CCCC(CO)C#C       3.14054    1.070280    0.834620   1.5397   77.61 -0.2583  0.0464  0.3047  1398.3117  0.174668 -348.973910 -348.963939 -348.962995 -349.009054  35.661 -1869.130310 -1880.648866 -1891.911397 -1737.684745
10180    gdb_10181                    CCCC(CO)C#N       3.39619    1.059670    0.851560   3.2512   72.10 -0.2820  0.0272  0.3091  1365.0256  0.164316 -365.083476 -365.073812 -365.072868 -365.118447  33.670 -1789.279790 -1800.101810 -1810.771346 -1664.103040
10181    gdb_10182                    CCCC(NC)C#N       3.01161    1.120780    0.855140   4.5724   76.63 -0.2435  0.0307  0.2743  1380.3957  0.176185 -345.193135 -345.183250 -345.182306 -345.228356  34.466 -1845.820861 -1857.392755 -1868.655286 -1714.063424
10182    gdb_10183                    CCCC(OC)C#C       3.05127    1.150300    0.876240   0.8181   78.25 -0.2620  0.0394  0.3014  1361.7114  0.173847 -348.965333 -348.955266 -348.954322 -349.000466  35.521 -1863.748166 -1875.206480 -1886.469012 -1732.295698
10183    gdb_10184                    CCCC(OC)C#N       3.09705    1.148200    0.878470   3.4228   73.14 -0.2850  0.0193  0.3043  1337.3420  0.163536 -365.072606 -365.062866 -365.061922 -365.107611  33.532 -1782.458767 -1793.233097 -1803.902632 -1657.303352
10184    gdb_10185                    CCNC(CC)C#N       2.16234    1.444360    0.915440   4.4247   76.55 -0.2431  0.0315  0.2746  1309.6180  0.176085 -345.196222 -345.186358 -345.185414 -345.231440  34.510 -1847.757981 -1859.343052 -1870.605584 -1715.998662
10185    gdb_10186                    CCNC(CN)C#N       2.13594    1.490210    0.928230   4.6825   73.13 -0.2341  0.0338  0.2678  1270.2382  0.165657 -361.241279 -361.231654 -361.230710 -361.276021  33.774 -1727.427483 -1738.273349 -1748.942884 -1601.746843
10186    gdb_10187                    CCNC(CO)C#N       2.98617    1.215790    0.988050   3.5068   69.30 -0.2410  0.0259  0.2669  1228.3408  0.153046 -381.118776 -381.109338 -381.108394 -381.153608  32.850 -1662.826686 -1672.901343 -1682.977883 -1543.940086
10187    gdb_10188                    CCOC(CC)C#C       2.08234    1.579050    0.952390   0.7390   78.19 -0.2605  0.0407  0.3013  1275.8805  0.173658 -348.970736 -348.960669 -348.959724 -349.005929  35.641 -1867.138597 -1878.596911 -1889.858815 -1735.723779
10188    gdb_10189                    CCOC(CC)C#N       2.11359    1.573570    0.956930   3.4203   73.08 -0.2825  0.0212  0.3036  1251.2589  0.163326 -365.078194 -365.068447 -365.067502 -365.113279  33.655 -1785.965288 -1796.735225 -1807.404133 -1660.860073
10189    gdb_10190                    CCOC(CN)C#N       2.14060    1.591040    0.964790   3.2958   69.50 -0.2511  0.0187  0.2698  1217.3125  0.152823 -381.120203 -381.110651 -381.109707 -381.155028  33.008 -1663.722142 -1673.725263 -1683.801802 -1544.831149
10190    gdb_10191                    CCOC(CO)C#C       2.81078    1.313780    1.032500   2.3703   71.07 -0.2542  0.0344  0.2886  1196.2577  0.150451 -384.888548 -384.878875 -384.877930 -384.923797  33.919 -1679.231654 -1689.159474 -1699.235386 -1560.966916
10191    gdb_10192                    CCOC(CO)C#N       2.61867    1.423590    1.063200   4.2575   65.74 -0.2834  0.0151  0.2985  1149.7728  0.140239 -400.998708 -400.989392 -400.988448 -401.033372  31.950 -1599.753874 -1609.016535 -1618.500078 -1487.499417
10192    gdb_10193                    CNC(CCO)C#N       2.45132    1.272620    0.879840   3.7795   69.01 -0.2413  0.0295  0.2709  1280.2984  0.152643 -381.109122 -381.099377 -381.098433 -381.144304  33.476 -1656.768715 -1666.650726 -1676.727266 -1538.101743
10193    gdb_10194                    CNC(COC)C#N       2.32682    1.692420    1.126270   3.7363   68.95 -0.2384  0.0282  0.2666  1105.3877  0.152634 -381.103461 -381.093826 -381.092882 -381.138595  32.647 -1653.216386 -1663.167424 -1673.243963 -1534.519294
10194    gdb_10195                    CNCC(NC)C#N       2.96963    1.202670    0.901780   4.7466   73.75 -0.2335  0.0325  0.2660  1303.4457  0.165430 -361.231377 -361.221787 -361.220843 -361.266008  33.362 -1721.213889 -1732.081717 -1742.751253 -1595.463595
10195    gdb_10196                    CNCC(OC)C#N       3.31614    1.183880    0.915590   2.6930   69.69 -0.2349  0.0129  0.2478  1282.7533  0.152419 -381.106669 -381.097003 -381.096059 -381.141685  32.707 -1655.229435 -1665.161020 -1675.237559 -1536.458297
10196    gdb_10197                    COC(CCO)C#C       3.10002    1.142890    0.872910   1.5572   70.71 -0.2582  0.0339  0.2921  1303.1873  0.150487 -384.885275 -384.875428 -384.874484 -384.920301  34.262 -1677.177817 -1686.996451 -1697.072990 -1558.773144
10197    gdb_10198                    COC(CCO)C#N       3.14921    1.140620    0.875100   2.8656   65.76 -0.2758  0.0136  0.2893  1278.8882  0.140159 -400.991887 -400.982376 -400.981432 -401.026751  32.274 -1595.473635 -1604.613932 -1614.097475 -1483.344680
10198    gdb_10199                    COCC(CO)C#C       2.94098    1.203500    0.892820   2.0269   71.09 -0.2567  0.0560  0.3128  1288.1222  0.150439 -384.884264 -384.874324 -384.873380 -384.919425  34.234 -1676.543406 -1686.303681 -1696.380220 -1558.223446
10199    gdb_10200                    COCC(CO)C#N       3.52015    1.135070    0.902910   4.0326   65.68 -0.2749  0.0278  0.3026  1265.0740  0.140469 -400.993795 -400.984372 -400.983428 -401.028625  31.885 -1596.670923 -1605.866440 -1615.349983 -1484.520632
10200    gdb_10201                    COCC(OC)C#C       2.74989    1.362470    0.956490   1.5047   71.75 -0.2482  0.0385  0.2868  1225.5181  0.149813 -384.873782 -384.863856 -384.862912 -384.909116  33.874 -1669.965856 -1679.734916 -1689.811456 -1551.754456
10201    gdb_10202                    COCC(OC)C#N       3.37492    1.321870    1.009790   2.4085   65.56 -0.2666  0.0114  0.2780  1165.4012  0.139620 -400.980435 -400.970778 -400.969834 -401.015739  31.929 -1588.287402 -1597.336082 -1606.819626 -1476.434551
10202    gdb_10203                    OCCC(CO)C#C       3.19763    1.072190    0.834950   0.8523   70.30 -0.2607  0.0439  0.3046  1333.5345  0.151160 -384.893254 -384.883480 -384.882536 -384.928301  34.403 -1682.184712 -1692.049153 -1702.125693 -1563.793216
10203    gdb_10204                    OCCC(CO)C#N       3.44296    1.063570    0.852310   2.4968   64.92 -0.2791  0.0240  0.3031  1300.4996  0.140808 -401.002868 -400.993391 -400.992446 -401.037741  32.436 -1602.364312 -1611.525943 -1621.008859 -1490.241004
10204    gdb_10205                    CCC(CCO)C=O       3.13846    1.059250    0.841110   1.4818   72.31 -0.2478 -0.0213  0.2266  1381.4163  0.173984 -386.149787 -386.139550 -386.138606 -386.186060  34.888 -1842.818858 -1854.169868 -1865.432400 -1711.825727
10205    gdb_10206                    CCC(COC)C=O       3.30789    1.120580    0.888640   3.5937   73.13 -0.2439 -0.0158  0.2281  1345.3290  0.173732 -386.142783 -386.132649 -386.131705 -386.178609  34.337 -1838.423785 -1849.839429 -1861.101960 -1707.150157
10206    gdb_10207                    CCCC(CC)C=O       3.09892    1.054720    0.839370   2.6310   79.47 -0.2449 -0.0184  0.2265  1447.8613  0.197424 -350.229825 -350.219383 -350.218438 -350.266242  36.151 -2029.376656 -2042.376760 -2054.824656 -1885.358948
10207    gdb_10208                    CCCC(CO)C=O       3.14407    1.083890    0.855820   3.8358   72.38 -0.2429 -0.0151  0.2278  1372.6583  0.174115 -386.150008 -386.139885 -386.138940 -386.185776  34.810 -1842.957537 -1854.380084 -1865.641988 -1711.647514
10208    gdb_10209                    CCCC(OC)C=O       2.60946    1.202070    0.873520   1.9947   73.15 -0.2428 -0.0295  0.2133  1359.1737  0.173567 -386.144191 -386.134062 -386.133118 -386.180096  34.496 -1839.307318 -1850.726099 -1861.988630 -1708.083263
10209    gdb_10210                    CCCN(CC)C=O       3.04873    1.125290    0.901220   3.8531   76.93 -0.2371  0.0337  0.2707  1359.5363  0.187589 -366.298999 -366.289053 -366.288109 -366.334750  34.644 -1924.179792 -1936.601961 -1948.457488 -1786.121537
10210    gdb_10211                    CCN(CCO)C=O       3.34776    1.314580    1.033130   5.2806   69.54 -0.2453  0.0130  0.2583  1171.6380  0.165055 -402.223592 -402.214454 -402.213510 -402.258125  32.383 -1740.527988 -1751.679451 -1762.348986 -1614.820365
10211    gdb_10212                    CCOC(CC)C=O       2.19005    1.430460    0.924210   2.0960   73.06 -0.2421 -0.0287  0.2135  1299.0858  0.173451 -386.149684 -386.139588 -386.138644 -386.185578  34.570 -1842.754225 -1854.193714 -1865.456245 -1711.523267
10212    gdb_10213                    CCOC(CO)C=O       2.68043    1.318240    0.990380   3.4583   65.39 -0.2455 -0.0323  0.2132  1213.0630  0.150426 -422.070834 -422.061176 -422.060232 -422.106306  32.883 -1656.941907 -1666.878512 -1676.955052 -1538.561079
10213    gdb_10214                    COC(CCO)C=O       2.64934    1.192290    0.870770   2.6399   65.96 -0.2450 -0.0336  0.2113  1301.0551  0.150228 -422.063946 -422.054055 -422.053110 -422.099662  33.235 -1652.619625 -1662.410020 -1672.485933 -1534.391909
10214    gdb_10215                    COCC(CO)C=O       3.98237    1.056790    0.881570   3.7254   65.47 -0.2537 -0.0353  0.2184  1301.1669  0.151219 -422.067497 -422.058042 -422.057098 -422.102335  32.280 -1654.847910 -1664.911899 -1674.988438 -1536.069241
10215    gdb_10216                    COCC(OC)C=O       2.29524    1.674600    1.135070   3.0129   65.28 -0.2434 -0.0301  0.2133  1101.3185  0.149968 -422.053244 -422.043452 -422.042508 -422.088716  32.656 -1645.904024 -1655.756543 -1665.833082 -1527.523196
10216    gdb_10217                    OCCC(CO)C=O       3.23318    1.089970    0.869480   2.3036   64.82 -0.2443 -0.0217  0.2226  1298.6250  0.150778 -422.070526 -422.060580 -422.059636 -422.106143  33.545 -1656.748634 -1666.504517 -1676.581056 -1538.458795
10217    gdb_10218                     CCC(CC)CCO       2.15308    1.153980    0.813740   1.3365   82.04 -0.2609  0.0809  0.3418  1496.4433  0.221579 -351.410757 -351.399876 -351.398931 -351.447203  38.566 -2142.570495 -2157.072228 -2170.706116 -1985.200023
10218    gdb_10219                     CCC(CC)COC       2.72047    1.146750    0.866910   1.1355   82.97 -0.2515  0.0860  0.3375  1440.4565  0.221253 -351.404922 -351.394056 -351.393112 -351.441459  38.015 -2138.908980 -2153.420125 -2167.054641 -1981.595611
10219    gdb_10220                     CCC(CCO)OC       3.19380    1.051810    0.840930   1.1768   75.00 -0.2443  0.0774  0.3217  1415.1435  0.197508 -387.329570 -387.318840 -387.317896 -387.365983  37.074 -1955.291689 -1968.110442 -1980.558966 -1811.015447
10220    gdb_10221                     CCC(CO)CCO       2.18979    1.178100    0.823740   1.3619   75.07 -0.2574  0.0787  0.3361  1434.8449  0.198183 -387.332963 -387.322298 -387.321354 -387.369167  37.301 -1957.420827 -1970.280369 -1982.728892 -1813.013436
10221    gdb_10222                     CCC(CO)COC       3.01304    1.147210    0.885040   3.0105   75.67 -0.2454  0.0781  0.3235  1374.1126  0.198651 -387.332070 -387.321817 -387.320873 -387.367579  36.132 -1956.860461 -1969.978537 -1982.427060 -1812.016951
10222    gdb_10223                     CCC(COC)OC       3.18852    1.148970    0.899550   1.2780   76.33 -0.2408  0.0879  0.3287  1366.3997  0.197318 -387.323778 -387.313155 -387.312211 -387.359818  36.466 -1951.657156 -1964.543054 -1976.991577 -1807.146854
10223    gdb_10224                     CCCC(CC)CC       2.13179    1.150320    0.811060   0.0469   89.28 -0.2945  0.0909  0.3854  1561.9638  0.244963 -315.490766 -315.479656 -315.478712 -315.527417  39.853 -2329.110095 -2345.245862 -2360.066369 -2158.753324
10224    gdb_10225                     CCCC(CC)CO       3.10496    0.977580    0.795390   1.4413   82.41 -0.2628  0.0764  0.3392  1532.4150  0.221543 -351.412030 -351.401132 -351.400187 -351.448574  38.557 -2143.369314 -2157.860379 -2171.494267 -1986.060337
10225    gdb_10226                     CCCC(CC)OC       3.15240    1.059220    0.844110   0.9815   82.50 -0.2423  0.0849  0.3272  1475.0180  0.220813 -351.409304 -351.398339 -351.397395 -351.445852  38.346 -2141.658724 -2156.107746 -2169.742262 -1984.352258
10226    gdb_10227                     CCCC(CO)CO       2.27516    1.156170    0.819310   2.0082   74.97 -0.2533  0.0722  0.3254  1447.8911  0.198345 -387.336150 -387.325576 -387.324632 -387.372143  37.225 -1959.420698 -1972.337343 -1984.785867 -1814.880902
10227    gdb_10228                     CCCC(CO)OC       2.70088    1.174510    0.916790   2.1170   75.17 -0.2492  0.0741  0.3233  1363.3704  0.198118 -387.334314 -387.323928 -387.322983 -387.370234  36.409 -1958.268591 -1971.303208 -1983.751104 -1813.682988
10228    gdb_10229                     CCC(CC)OCC       1.80057    1.683390    0.944500   0.8824   82.47 -0.2409  0.0836  0.3245  1350.6547  0.220738 -351.414771 -351.403857 -351.402913 -351.451377  38.416 -2145.089316 -2159.570341 -2173.204857 -1987.819245
10229    gdb_10230                     CCOC(CC)CO       2.09400    1.497980    1.002970   2.1241   75.21 -0.2482  0.0743  0.3225  1277.7389  0.198085 -387.339668 -387.329343 -387.328399 -387.375499  36.466 -1961.628275 -1974.701170 -1987.149693 -1816.986822
10230    gdb_10231                     CCOC(CO)CO       2.76268    1.355220    1.149170   2.1676   68.00 -0.2500  0.0717  0.3216  1155.0927  0.175873 -423.263340 -423.253808 -423.252863 -423.297870  34.124 -1777.398535 -1789.191311 -1800.453215 -1645.055632
10231    gdb_10232                     COC(CO)CCO       2.73771    1.167720    0.912520   2.1473   67.73 -0.2487  0.0692  0.3179  1305.0978  0.174844 -423.254516 -423.244375 -423.243431 -423.290238  35.126 -1771.861395 -1783.272019 -1794.534550 -1640.266483
10232    gdb_10233                     COCC(CO)CO       3.12132    1.156760    0.891460   4.1959   68.58 -0.2441  0.0700  0.3140  1308.9770  0.175184 -423.252644 -423.242627 -423.241683 -423.287799  34.879 -1770.686698 -1782.175133 -1793.437665 -1638.735988
10233    gdb_10234                     COCC(CO)OC       3.28877    1.155890    0.903140   2.4836   68.93 -0.2549  0.0806  0.3355  1304.7017  0.174463 -423.247169 -423.237036 -423.236092 -423.282694  34.709 -1767.251087 -1778.666730 -1789.929262 -1635.532555
10234    gdb_10235                   C(CO)C(CO)CO       2.29584    1.153210    0.817640   1.4887   67.56 -0.2556  0.0664  0.3220  1386.6392  0.175084 -423.256771 -423.246479 -423.245535 -423.292522  35.870 -1773.276428 -1784.592298 -1795.854829 -1641.699713
10235    gdb_10236                CC(=O)C(C#C)C#C       2.35334    1.991130    1.198550   2.4800   69.49 -0.2501 -0.0262  0.2240   991.0232  0.102069 -345.344604 -345.335485 -345.334541 -345.379141  31.824 -1475.262991 -1481.984868 -1489.689423 -1383.549413
10236    gdb_10237                CC(=O)C(C#C)C#N       2.20400    1.951370    1.333230   2.8679   64.58 -0.2708 -0.0492  0.2216   942.4754  0.091916 -361.451461 -361.442740 -361.441796 -361.485542  29.678 -1393.712549 -1399.794994 -1406.906553 -1308.090201
10237    gdb_10238                CC(=O)C(C#N)C#N       2.22850    1.943970    1.344240   1.9575   59.90 -0.2969 -0.0705  0.2264   920.4764  0.081285 -377.552762 -377.544317 -377.543373 -377.587058  27.784 -1308.675667 -1314.042124 -1320.560688 -1229.565607
10238    gdb_10239        NC(=[NH2+])[C-](C#C)C#N       2.35819    2.171160    1.134380   6.2152   73.54 -0.2048 -0.0151  0.1896   972.2505  0.095036 -357.643536 -357.635115 -357.634171 -357.675999  31.041 -1353.366231 -1359.636300 -1366.747860 -1266.368383
10239    gdb_10240        NC(=[NH2+])[C-](C#N)C#N       2.40049    2.180000    1.145840   7.6934   66.86 -0.2329 -0.0319  0.2010   944.3666  0.084863 -373.750386 -373.742326 -373.741382 -373.782735  28.883 -1271.811396 -1277.418816 -1283.937380 -1191.119386
10240    gdb_10241                C#CC(C#C)C(=O)N       2.29508    2.030240    1.275760   3.3424   65.77 -0.2490  0.0124  0.2614   943.9797  0.092306 -361.418214 -361.409491 -361.408547 -361.451912  31.165 -1372.849757 -1378.930947 -1386.042507 -1286.987074
10241    gdb_10242                CC(=O)C(C=O)C#C       2.48448    1.871580    1.203890   1.4723   65.46 -0.2561 -0.0594  0.1967   982.1708  0.102314 -382.528456 -382.519515 -382.518571 -382.562527  30.590 -1453.955923 -1460.788869 -1468.493424 -1361.693902
10242    gdb_10243                NC(=O)C(C=O)C#C       2.64602    1.950810    1.174720   1.7283   61.31 -0.2601 -0.0553  0.2047   950.6814  0.092667 -398.601739 -398.593404 -398.592459 -398.634932  29.493 -1351.337494 -1357.661530 -1364.772462 -1264.901894
10243    gdb_10244                CC(=N)N(C=N)C=O       2.67771    1.952710    1.209480   2.7901   66.61 -0.2625 -0.0269  0.2356   968.9898  0.118482 -396.011151 -396.002837 -396.001893 -396.044313  29.039 -1447.029479 -1455.143170 -1463.440722 -1346.843274
10244    gdb_10245                CC(=N)N(C=O)C=O       3.22644    1.734320    1.156920   6.0345   62.14 -0.2550 -0.0411  0.2140   975.0861  0.105308 -415.896473 -415.888126 -415.887182 -415.929900  28.515 -1387.338940 -1394.543371 -1402.247927 -1294.056590
10245    gdb_10246                CC(=O)N(C=N)C=N       2.56328    1.974170    1.417790   4.3223   67.73 -0.2447 -0.0216  0.2231   919.5320  0.117148 -396.001656 -395.992915 -395.991971 -396.035767  29.856 -1441.071281 -1448.917026 -1457.214577 -1341.480583
10246    gdb_10247                CC(=O)N(C=N)C=O       3.19348    1.755010    1.148940   2.8041   62.34 -0.2596 -0.0400  0.2196   977.0863  0.105413 -415.900481 -415.892058 -415.891113 -415.934323  28.546 -1389.853996 -1397.010737 -1404.714665 -1296.832062
10247    gdb_10248                CC(=O)N(C=O)C=O       3.28561    1.731180    1.141880   4.4880   57.34 -0.2626 -0.0500  0.2125   962.4800  0.092533 -435.796744 -435.788247 -435.787303 -435.832599  27.849 -1337.029034 -1343.250785 -1350.362345 -1252.007839
10248    gdb_10249              C(=N)N(C=O)C(=N)N       2.71583    2.066400    1.194880   3.1393   63.19 -0.2432 -0.0316  0.2116   939.5500  0.108209 -412.076264 -412.068529 -412.067585 -412.108582  28.172 -1339.284301 -1346.872140 -1354.576695 -1244.945853
10249    gdb_10250              C(=O)N(C=O)C(=N)N       3.24593    1.685810    1.212740   4.1668   58.12 -0.2640 -0.0497  0.2143   939.6972  0.094808 -431.956891 -431.948869 -431.947925 -431.989792  27.956 -1276.647608 -1283.166799 -1290.278358 -1189.412562
10250    gdb_10251              C(=N)N(C=N)C(=O)N       2.72066    2.095920    1.183890   1.6870   63.23 -0.2590 -0.0240  0.2350   942.6024  0.108530 -412.090474 -412.082683 -412.081739 -412.122873  28.108 -1348.201204 -1355.753902 -1363.458458 -1253.913584
10251    gdb_10252              C(=N)N(C=O)C(=O)N       2.72561    2.097240    1.185250   3.2406   58.24 -0.2678 -0.0384  0.2294   923.0500  0.096030 -431.987503 -431.979878 -431.978934 -432.019799  27.187 -1295.856913 -1302.625225 -1309.736785 -1208.242224
10252    gdb_10253              C(=O)N(C=O)C(=O)N       3.32207    1.752510    1.177270   5.3061   53.61 -0.2648 -0.0507  0.2141   923.8636  0.082512 -451.863514 -451.855572 -451.854628 -451.896380  27.181 -1230.323638 -1236.004477 -1242.523041 -1149.804193
10253    gdb_10254                 CC(C)C(C#C)C#C       2.15572    2.010530    1.092540   0.6020   79.34 -0.2603  0.0336  0.2940  1095.7846  0.149826 -310.604445 -310.594878 -310.593934 -310.638237  35.326 -1774.306170 -1784.301761 -1794.378301 -1655.639198
10254    gdb_10255                 CC(C)C(C#C)C#N       2.17750    2.021080    1.100960   3.8152   74.19 -0.2848  0.0134  0.2982  1069.7361  0.139560 -326.711852 -326.702639 -326.701695 -326.745538  33.205 -1693.100858 -1702.429407 -1711.912950 -1580.744744
10255    gdb_10256                 CC(C)C(C#N)C#N       2.17774    2.048750    1.108510   4.5407   69.23 -0.3347 -0.0092  0.3255  1044.5112  0.129246 -342.815671 -342.806819 -342.805875 -342.849124  31.187 -1609.644044 -1618.309943 -1627.200490 -1503.519094
10256    gdb_10257                 CC(O)C(C#C)C#C       2.17432    2.077490    1.112630   0.9529   72.43 -0.2589  0.0255  0.2844  1042.9013  0.126583 -346.532477 -346.523305 -346.522361 -346.565910  33.759 -1592.812370 -1601.278094 -1610.168641 -1487.035060
10257    gdb_10258                 CC(O)C(C#C)C#N       2.22444    2.057690    1.118350   4.8004   67.05 -0.2863  0.0138  0.3001  1021.4613  0.115717 -362.635333 -362.626220 -362.625276 -362.669038  32.152 -1508.751264 -1516.364831 -1524.662382 -1409.522011
10258    gdb_10259                 CN(C)C(C#C)C#N       2.27081    2.126100    1.145550   3.8985   71.46 -0.2414 -0.0023  0.2391  1020.9438  0.127869 -342.733807 -342.724837 -342.723893 -342.767185  32.034 -1558.273647 -1566.865500 -1575.756048 -1452.101634
10259    gdb_10260                 CN(C)C(C#N)C#N       2.41981    1.872090    1.326890   4.0421   65.85 -0.2617 -0.0204  0.2413   959.1693  0.117587 -358.840180 -358.831427 -358.830483 -358.873494  30.222 -1476.419490 -1484.258333 -1492.555884 -1376.584691
10260    gdb_10261                 CC(C)C(C=O)C#C       2.06069    2.011560    1.082120   2.4388   74.88 -0.2506 -0.0312  0.2193  1098.6881  0.149803 -347.785584 -347.775962 -347.775018 -347.820213  34.155 -1751.296670 -1761.257121 -1771.333660 -1632.898900
10261    gdb_10262                 CC(C)C(C=O)C#N       2.09430    2.020380    1.090420   3.2453   69.58 -0.2759 -0.0527  0.2232  1070.7486  0.139524 -363.891617 -363.882343 -363.881399 -363.926163  32.115 -1669.229161 -1678.518804 -1688.002348 -1557.156681
10262    gdb_10263                 CC(O)C(C=O)C#C       2.26317    1.790660    1.268130   3.0948   67.08 -0.2535 -0.0334  0.2201  1008.3858  0.126389 -383.712750 -383.703435 -383.702491 -383.747488  32.693 -1569.259447 -1577.634810 -1586.525357 -1464.045013
10263    gdb_10264                 CC(O)C(C=O)C#N       2.19674    2.004320    1.102390   3.3365   62.79 -0.2788 -0.0592  0.2196  1022.9840  0.115786 -399.814492 -399.805429 -399.804485 -399.848983  30.986 -1484.499296 -1492.143611 -1500.441162 -1385.507242
10264    gdb_10265                 CN(C)C(C=O)C#C       2.58102    1.708260    1.293620   2.6396   70.59 -0.2330 -0.0305  0.2026  1008.6750  0.138226 -363.812567 -363.803181 -363.802237 -363.846633  32.983 -1619.624574 -1628.843937 -1638.327480 -1507.250890
10265    gdb_10266                 CN(C)C(C=O)C#N       2.64403    1.709490    1.309520   4.7012   65.66 -0.2525 -0.0502  0.2022   983.1499  0.127863 -379.918785 -379.909704 -379.908760 -379.952720  31.059 -1537.673154 -1546.194726 -1555.085274 -1431.594640
10266    gdb_10267                 CC(C)C(C=O)C=O       1.99209    1.968040    1.073930   3.4218   70.01 -0.2532 -0.0574  0.1958  1104.2129  0.149658 -384.960606 -384.950968 -384.950023 -384.995846  33.047 -1724.448698 -1734.398480 -1744.474392 -1606.178311
10267    gdb_10268                 CC(C)N(C=N)C=O       2.26754    1.772540    1.274050   2.0156   71.75 -0.2526 -0.0204  0.2322  1043.2931  0.153144 -381.157051 -381.148039 -381.147094 -381.190901  32.112 -1686.844593 -1697.186569 -1707.262481 -1567.341779
10268    gdb_10269                 CC(C)N(C=O)C=O       2.99913    1.450510    1.245780   5.9683   66.87 -0.2484 -0.0344  0.2140  1047.9436  0.139789 -401.042569 -401.033519 -401.032575 -401.076441  31.545 -1627.277047 -1636.706624 -1646.190168 -1514.525602
10269    gdb_10270                 CC(O)C(C=O)C=O       2.39159    1.623150    1.239710   1.9686   62.14 -0.2540 -0.0546  0.1994  1021.5279  0.126063 -420.884737 -420.875244 -420.874299 -420.920519  31.882 -1540.506985 -1548.770023 -1557.659943 -1435.691646
10270    gdb_10271                 CN(C)C(C=O)C=O       2.71490    1.627740    1.289470   2.0978   65.73 -0.2167 -0.0429  0.1738  1005.2112  0.138148 -400.991541 -400.982245 -400.981301 -401.025610  31.970 -1595.256517 -1604.531728 -1614.015271 -1482.628692
10271    gdb_10272                 CN=C(C#N)N(C)C       2.69895    1.833020    1.121410   2.9616   75.91 -0.2294 -0.0371  0.1924  1062.1225  0.140344 -360.050304 -360.040631 -360.039687 -360.084850  32.549 -1607.931572 -1616.970211 -1626.453755 -1495.498902
10272    gdb_10273                 CN=C(C=O)N(C)C       2.94881    1.658450    1.115080   2.5451   74.85 -0.2233 -0.0605  0.1629  1084.7957  0.150911 -381.113688 -381.104006 -381.103062 -381.148220  33.201 -1659.633921 -1669.555465 -1679.632005 -1540.559068
10273    gdb_10274                 CC(=O)C(=NC)NC       2.35960    1.967770    1.094780   2.3986   73.63 -0.2246 -0.0448  0.1798  1094.3817  0.150995 -381.139023 -381.128960 -381.128016 -381.174884  34.130 -1675.531861 -1685.214325 -1695.290865 -1557.290968
10274    gdb_10275                 CNC(=NC)C(=O)N       2.48065    1.968320    1.112730   1.9995   69.56 -0.2227 -0.0171  0.2056  1055.3517  0.141139 -397.215395 -397.205729 -397.204785 -397.250562  33.415 -1574.851807 -1583.894212 -1593.377755 -1462.552797
10275    gdb_10276          CNC(=[NH+]C)C([O-])=O       2.45191    1.943950    1.099390   8.7050   65.36 -0.2225 -0.0307  0.1918  1049.1304  0.129567 -417.093603 -417.084606 -417.083662 -417.127597  30.867 -1510.697170 -1519.270825 -1528.161373 -1404.399655
10276    gdb_10277                 CC(=O)C(CO)C#C       2.43980    1.866360    1.128340   3.0178   67.00 -0.2518 -0.0327  0.2191  1034.5803  0.127205 -383.723284 -383.714219 -383.713274 -383.757452  32.217 -1575.869627 -1584.401867 -1593.291787 -1470.297513
10277    gdb_10278                 CC(=O)C(CO)C#N       2.65509    1.690870    1.091390   1.6031   61.86 -0.2705 -0.0421  0.2284  1041.8644  0.116114 -399.825893 -399.816797 -399.815853 -399.860683  30.850 -1491.653526 -1499.277133 -1507.574685 -1392.849097
10278    gdb_10279                 CCC(C#C)C(C)=O       2.52370    1.666020    1.084070   2.1028   73.98 -0.2432 -0.0176  0.2255  1120.1355  0.149719 -347.797945 -347.788180 -347.787236 -347.833171  34.326 -1759.053309 -1768.924026 -1779.000565 -1641.030161
10279    gdb_10280                 CCC(C#C)C(N)=O       2.50710    1.759950    1.086030   3.0158   70.74 -0.2436  0.0290  0.2725  1081.9664  0.139925 -363.871978 -363.862583 -363.861639 -363.906594  33.679 -1656.905512 -1666.119226 -1675.602770 -1544.876957
10280    gdb_10281                 CCC(C#N)C(C)=O       2.56717    1.684680    1.081710   2.1010   69.08 -0.2674 -0.0355  0.2320  1096.7754  0.139431 -363.905410 -363.896018 -363.895074 -363.940455  32.239 -1677.884392 -1687.099990 -1696.583533 -1566.125040
10281    gdb_10282                 CCC(C#N)C(N)=O       2.55310    1.764300    1.095200   0.5797   65.73 -0.2667  0.0102  0.2769  1056.9535  0.129717 -379.979288 -379.970294 -379.969350 -380.013519  31.566 -1575.639331 -1584.215496 -1593.106044 -1469.746560
10282    gdb_10283         C[NH2+]C(C#C)C([O-])=O       2.43381    1.880310    1.123590   5.0090   63.52 -0.2559  0.0099  0.2658  1025.1517  0.117436 -399.785269 -399.776731 -399.775787 -399.818738  30.251 -1466.161601 -1474.135358 -1482.432909 -1366.528232
10283    gdb_10284                 CNC(C#N)C(C)=O       2.67905    1.651780    1.185600   2.7425   66.06 -0.2483 -0.0435  0.2048  1043.9454  0.128301 -379.939295 -379.930016 -379.929071 -379.973716  31.572 -1550.543364 -1558.940689 -1567.830609 -1444.769819
10284    gdb_10285                 CNC(C#N)C(N)=O       2.71405    1.686380    1.201510   3.0603   62.46 -0.2444 -0.0070  0.2374  1008.0644  0.118245 -396.010625 -396.001642 -396.000698 -396.044753  31.055 -1446.699409 -1454.393297 -1462.690849 -1347.119378
10285    gdb_10286                 COC(C#C)C(C)=O       2.19044    1.895700    1.310160   1.5602   67.68 -0.2396 -0.0311  0.2085  1001.6533  0.125664 -383.704926 -383.695290 -383.694346 -383.740101  32.729 -1564.349817 -1572.523749 -1581.414296 -1459.409604
10286    gdb_10287                 COC(C#C)C(N)=O       2.22061    1.983850    1.290910   2.8853   63.92 -0.2402  0.0082  0.2483   977.1124  0.116005 -399.778602 -399.769495 -399.768551 -399.812497  32.013 -1461.977998 -1469.594703 -1477.892254 -1362.611948
10287    gdb_10288                 COC(C#N)C(C)=O       2.60261    1.797060    1.150050   2.7748   62.82 -0.2696 -0.0377  0.2319  1024.7980  0.115137 -399.808909 -399.799681 -399.798737 -399.843671  30.714 -1480.995914 -1488.536689 -1496.834241 -1382.173914
10288    gdb_10289                 COC(C#N)C(N)=N       2.65332    1.679880    1.284530   4.3931   63.69 -0.2547 -0.0043  0.2504   989.5961  0.118031 -395.981176 -395.972357 -395.971413 -396.014916  30.796 -1428.219897 -1436.016696 -1444.314247 -1328.396392
10289    gdb_10290                 COC(C#N)C(N)=O       2.19029    2.024370    1.287510   5.3554   58.89 -0.2624 -0.0123  0.2500   957.8899  0.105562 -415.883087 -415.874287 -415.873343 -415.917103  30.018 -1378.939105 -1385.859274 -1393.563830 -1286.026357
10290    gdb_10291                 NC(=O)C(CO)C#C       2.62172    1.873410    1.134420   4.4967   63.86 -0.2528  0.0124  0.2652   996.7847  0.117534 -399.798652 -399.790089 -399.789145 -399.831983  31.275 -1474.559554 -1482.517623 -1490.815174 -1374.839589
10291    gdb_10292                 NC(=O)C(CO)C#N       2.63286    1.767940    1.108260   1.8551   58.64 -0.2713  0.0040  0.2753  1001.9421  0.106337 -415.899787 -415.891063 -415.890119 -415.933796  30.231 -1389.418505 -1396.386365 -1404.090921 -1296.501365
10292    gdb_10293         [NH3+]CC(C#C)C([O-])=O       2.62058    1.852490    1.130880   6.3031   63.11 -0.2530  0.0216  0.2746  1004.7084  0.118144 -399.794197 -399.785921 -399.784977 -399.827098  30.074 -1471.764001 -1479.902165 -1488.199717 -1371.774207
10293    gdb_10294                 NCC(C#N)C(N)=O       2.59890    1.782900    1.099520   1.0374   62.10 -0.2540  0.0098  0.2638  1026.2034  0.118971 -396.020849 -396.011945 -396.011001 -396.054947  31.083 -1453.115061 -1460.858522 -1469.156074 -1353.516205
10294    gdb_10295         [NH3+]CC(C#N)C([O-])=O       8.53976    0.357840    0.344070   7.0253   62.28 -0.2791 -0.0446  0.2344  2975.3783  0.099010 -415.913664 -415.900539 -415.899595 -415.963730  36.400 -1398.126448 -1402.332640 -1410.037196 -1315.285219
10295    gdb_10296                  CC(C)C(CO)C#C       2.10348    1.721040    1.212220   1.3248   76.52 -0.2607  0.0532  0.3139  1107.5170  0.173959 -348.972911 -348.962814 -348.961870 -349.007600  36.563 -1868.503429 -1879.942918 -1891.205449 -1736.772347
10296    gdb_10297                  CC(C)C(CO)C#N       2.55695    1.585320    1.037340   3.4494   71.68 -0.2813  0.0282  0.3095  1146.5940  0.163984 -365.082627 -365.073051 -365.072107 -365.116929  34.258 -1788.747035 -1799.624276 -1810.293812 -1663.150481
10297    gdb_10298                  CC(O)C(CO)C#C       2.28019    1.801890    1.235120   1.8289   69.38 -0.2573  0.0367  0.2940  1038.0170  0.151283 -384.902496 -384.892990 -384.892045 -384.936804  34.636 -1687.984150 -1698.016764 -1708.092676 -1569.128925
10298    gdb_10299                  CC(O)C(CO)C#N       2.72307    1.491990    1.206730   2.4026   64.27 -0.2754  0.0194  0.2949  1055.3434  0.140393 -401.010417 -401.001081 -401.000137 -401.044467  33.010 -1607.101377 -1616.351487 -1625.835031 -1494.461629
10299    gdb_10300                  CCC(C#C)C(C)C       2.40266    1.587320    1.022340   0.5918   84.23 -0.2582  0.0556  0.3138  1227.0783  0.197438 -313.050924 -313.040670 -313.039725 -313.085700  37.810 -2053.790521 -2066.909224 -2079.357121 -1908.999095
10300    gdb_10301                  CCC(C#C)C(C)O       2.60438    1.480040    1.188430   1.1870   76.70 -0.2583  0.0445  0.3028  1133.6703  0.174059 -348.980822 -348.970914 -348.969970 -349.015109  36.354 -1873.467653 -1885.025741 -1896.288272 -1741.484312
10301    gdb_10302                  CCC(C#N)C(C)C       2.45907    1.587810    1.029490   3.9094   78.93 -0.3103  0.0372  0.3475  1201.0387  0.187169 -329.160863 -329.150921 -329.149977 -329.195568  35.745 -1974.174062 -1986.599368 -1998.454895 -1835.715456
10302    gdb_10303                  CCC(C#N)C(C)O       2.67050    1.483350    1.197350   3.0451   71.54 -0.2818  0.0280  0.3097  1109.2219  0.163679 -365.089448 -365.079822 -365.078877 -365.123724  34.380 -1793.027274 -1803.873139 -1814.542047 -1667.414405
10303    gdb_10304                  CCC(C#N)N(C)C       2.21450    1.751030    1.247130   3.3692   75.63 -0.2338  0.0329  0.2667  1089.3310  0.175667 -345.190043 -345.180226 -345.179282 -345.224536  34.754 -1843.880603 -1855.495167 -1866.757699 -1711.666339
10304    gdb_10305                  CN(C)C(CN)C#N       2.20527    1.792820    1.263480   3.4859   72.13 -0.2355  0.0301  0.2656  1055.7727  0.165093 -361.232458 -361.222832 -361.221888 -361.266686  34.109 -1721.892226 -1732.737464 -1743.407000 -1595.889046
10305    gdb_10306                  CN(C)C(CO)C#N       2.32669    1.938040    1.254630   4.7357   69.03 -0.2497  0.0220  0.2716  1013.7067  0.152666 -381.108212 -381.099011 -381.098067 -381.142312  32.682 -1656.197681 -1666.421058 -1676.497598 -1536.851745
10306    gdb_10307                  CNC(C#N)C(C)C       2.42403    1.679570    1.059000   3.0217   75.99 -0.2468  0.0315  0.2783  1158.4078  0.175927 -345.197890 -345.188039 -345.187095 -345.232383  35.096 -1848.804666 -1860.397895 -1871.660427 -1716.590403
10307    gdb_10308                  CNC(C#N)C(C)N       2.45584    1.684470    1.068920   4.2174   72.67 -0.2453  0.0394  0.2847  1132.0409  0.164950 -361.240240 -361.230429 -361.229485 -361.274774  34.762 -1726.775501 -1737.504650 -1748.174186 -1600.964339
10308    gdb_10309                  CNC(C#N)C(C)O       2.46735    1.690820    1.066700   4.1884   68.89 -0.2514  0.0312  0.2826  1113.8650  0.152253 -381.121234 -381.111581 -381.110637 -381.155643  33.961 -1664.369104 -1674.308846 -1684.385386 -1545.217067
10309    gdb_10310                  COC(C#C)C(C)C       2.39345    1.748800    1.075470   0.8016   77.57 -0.2621  0.0381  0.3002  1148.1266  0.173344 -348.966201 -348.956143 -348.955199 -349.000779  36.190 -1864.292843 -1875.756805 -1887.019337 -1732.492108
10310    gdb_10311                  COC(C#C)C(C)O       2.45499    1.766420    1.091480   0.6394   70.56 -0.2623  0.0387  0.3010  1098.9195  0.149473 -384.889070 -384.879090 -384.878146 -384.923753  35.185 -1679.559214 -1689.294389 -1699.370928 -1560.939305
10311    gdb_10312                  COC(C#N)C(C)C       2.43137    1.751420    1.082900   3.2431   72.44 -0.2848  0.0188  0.3036  1123.1566  0.163022 -365.073763 -365.064015 -365.063071 -365.108236  34.209 -1783.184795 -1793.954105 -1804.623640 -1657.695545
10312    gdb_10313                  COC(C#N)C(C)N       2.47655    1.747870    1.094040   4.3617   69.12 -0.2530  0.0274  0.2804  1097.0902  0.152029 -381.116159 -381.106420 -381.105475 -381.150682  33.927 -1661.184495 -1671.070272 -1681.146184 -1542.103995
10313    gdb_10314                  COC(C#N)C(C)O       2.49486    1.769670    1.100540   3.8670   65.50 -0.2852  0.0196  0.3048  1073.5884  0.139124 -400.996669 -400.986974 -400.986030 -401.031281  33.230 -1598.474383 -1607.499218 -1616.982761 -1486.187296
10314    gdb_10315                 CC(=O)C(CO)C=O       2.51410    1.669130    1.134240   1.9829   62.55 -0.2536 -0.0479  0.2057  1048.7719  0.126485 -420.897783 -420.888391 -420.887447 -420.932545  31.773 -1548.693467 -1557.019884 -1565.910431 -1443.238070
10315    gdb_10316                 CCC(C=O)C(C)=O       2.43386    1.626430    1.123420   1.7315   69.61 -0.2518 -0.0525  0.1993  1109.8778  0.149866 -384.976714 -384.967049 -384.966105 -385.011796  33.101 -1734.556613 -1744.489453 -1754.565992 -1616.187080
10316    gdb_10317                 CCC(C=O)C(N)=O       2.49063    1.721690    1.095490   1.4946   65.84 -0.2544 -0.0466  0.2078  1079.8522  0.140261 -401.050747 -401.041684 -401.040740 -401.084964  32.040 -1632.408815 -1641.830235 -1651.313779 -1519.873861
10317    gdb_10318                 CCN(C=N)C(=O)C       2.64432    1.798700    1.168680   2.0807   71.75 -0.2475 -0.0130  0.2344  1048.5517  0.153323 -381.164398 -381.155426 -381.154482 -381.197962  32.140 -1691.454902 -1701.821978 -1711.898518 -1571.772621
10318    gdb_10319                 CCN(C=N)C(=O)N       2.57650    1.900320    1.187380   2.9219   67.99 -0.2424  0.0089  0.2513  1013.1208  0.142676 -397.229291 -397.220429 -397.219485 -397.262902  31.881 -1583.571672 -1593.118594 -1602.602138 -1470.296258
10319    gdb_10320                 CCN(C=O)C(=N)C       2.57403    1.889560    1.191830   1.2138   71.65 -0.2508 -0.0155  0.2353  1035.5844  0.153210 -381.160651 -381.151708 -381.150764 -381.194466  31.948 -1689.103626 -1699.488900 -1709.565439 -1569.578849
10320    gdb_10321                 CCN(C=O)C(=O)C       2.35362    1.984330    1.186000   5.9603   66.81 -0.2403 -0.0249  0.2154  1027.9473  0.139887 -401.047995 -401.038913 -401.037968 -401.082428  31.557 -1630.681910 -1640.091408 -1649.574324 -1518.282498
10321    gdb_10322                 CCN(C=O)C(=N)N       2.61756    1.920740    1.219020   0.5598   68.03 -0.2334 -0.0088  0.2246  1000.4223  0.142579 -397.224210 -397.215614 -397.214670 -397.257416  31.458 -1580.383299 -1590.097138 -1599.580682 -1466.853743
10322    gdb_10323                 CCN(C=O)C(=O)N       2.65015    1.941980    1.221490   1.3957   62.92 -0.2702 -0.0168  0.2534   979.9292  0.130321 -417.135178 -417.126632 -417.125688 -417.168496  30.508 -1536.785856 -1545.642518 -1554.533066 -1430.064146
10323    gdb_10324                 CNC(C=O)C(C)=O       2.21246    1.801300    1.205810   2.1347   66.49 -0.2314 -0.0452  0.1861  1048.6978  0.138813 -401.014914 -401.005536 -401.004592 -401.049698  32.073 -1609.923285 -1619.147040 -1628.630584 -1497.744129
10324    gdb_10325                 CNC(C=O)C(N)=O       2.28590    1.840460    1.216320   2.9357   62.61 -0.2358 -0.0358  0.1999  1014.0936  0.129347 -417.091983 -417.083101 -417.082157 -417.125926  31.111 -1509.680605 -1518.326424 -1527.216971 -1403.351087
10325    gdb_10326                 COC(C=O)C(C)=O       2.43972    1.766770    1.175620   2.5334   63.39 -0.2494 -0.0558  0.1936  1040.2135  0.125694 -420.884570 -420.875219 -420.874274 -420.919120  31.513 -1540.402191 -1548.754335 -1557.644255 -1434.813761
10326    gdb_10327                 COC(C=O)C(N)=O       2.91525    1.654750    1.200510   3.1777   58.95 -0.2424 -0.0330  0.2094   994.1006  0.116085 -436.963177 -436.954173 -436.953229 -436.997284  30.798 -1441.124619 -1448.805329 -1457.102881 -1341.635577
10327    gdb_10328                 NC(=O)C(CO)C=O       2.57339    1.752950    1.094530   1.8624   58.34 -0.2551 -0.0450  0.2101  1023.9154  0.117073 -436.971902 -436.963165 -436.962221 -437.005866  30.597 -1446.599635 -1454.447890 -1462.745442 -1347.020860
10328    gdb_10329                  CC(C)C(CO)C=O       2.41314    1.593780    1.026100   2.9892   71.62 -0.2454 -0.0178  0.2276  1168.7855  0.173990 -386.149281 -386.139258 -386.138314 -386.184480  35.344 -1842.501338 -1853.986636 -1865.249167 -1710.834263
10329    gdb_10330                  CC(O)C(CO)C=O       2.50201    1.577420    1.041990   3.4201   64.54 -0.2476 -0.0174  0.2302  1121.8239  0.150107 -422.075441 -422.065505 -422.064561 -422.110794  34.319 -1659.832841 -1669.594999 -1679.671538 -1541.377340
10330    gdb_10331                  CCC(C=O)C(C)C       2.37622    1.559430    1.016060   2.7243   78.97 -0.2434 -0.0175  0.2259  1226.8609  0.197085 -350.228141 -350.217713 -350.216768 -350.264123  36.775 -2028.319931 -2041.328820 -2053.776716 -1884.029257
10331    gdb_10332                  CCC(C=O)C(C)O       2.42639    1.563620    1.033560   3.0779   71.72 -0.2437 -0.0149  0.2288  1177.6921  0.173683 -386.155156 -386.145058 -386.144114 -386.190493  35.531 -1846.187954 -1857.626188 -1868.888719 -1714.607474
10332    gdb_10333                  CCN(C=O)C(C)C       2.42949    1.600340    1.302440   3.6951   75.92 -0.2386  0.0319  0.2706  1095.4123  0.187311 -366.298680 -366.288904 -366.287960 -366.333053  35.272 -1923.979617 -1936.508462 -1948.363989 -1785.056655
10333    gdb_10334                  CN(C)C(CO)C=O       2.27891    1.844270    1.194820   3.3453   68.73 -0.2432 -0.0288  0.2144  1055.6281  0.163014 -402.179376 -402.169861 -402.168916 -402.214081  33.603 -1712.782050 -1723.696942 -1734.365850 -1587.182359
10334    gdb_10335                  COC(C=O)C(C)C       2.19762    1.824280    1.075200   1.8038   72.42 -0.2433 -0.0308  0.2125  1143.0702  0.173149 -386.144240 -386.134112 -386.133168 -386.179598  35.155 -1839.338066 -1850.757474 -1862.020006 -1707.770764
10335    gdb_10336                  COC(C=O)C(C)O       2.35684    1.742830    1.084660   2.5701   65.19 -0.2421 -0.0289  0.2132  1101.7221  0.149467 -422.068714 -422.058690 -422.057746 -422.104380  34.081 -1655.611588 -1665.318525 -1675.395064 -1537.352497
10336    gdb_10337                  CC(=O)C(CO)CO       2.53466    1.636950    1.121820   3.5874   64.60 -0.2479 -0.0199  0.2280  1078.6672  0.151322 -422.086743 -422.077198 -422.076254 -422.121440  33.544 -1666.924948 -1676.932461 -1687.009001 -1548.057800
10337    gdb_10338                  CCC(CC)C(=O)C       2.06887    1.608680    1.109420   2.5182   78.66 -0.2378 -0.0077  0.2301  1215.1369  0.197317 -350.240520 -350.230009 -350.229065 -350.276500  36.872 -2036.087865 -2049.044671 -2061.493194 -1891.795935
10338    gdb_10339                  CCC(CC)C(=O)N       2.17762    1.579860    1.139700   3.2983   75.11 -0.2399  0.0365  0.2764  1175.8590  0.186933 -366.312956 -366.302437 -366.301493 -366.349456  36.570 -1932.937936 -1945.000541 -1956.856069 -1795.349685
10339    gdb_10340          CCC(C[NH3+])C([O-])=O       2.66198    1.614100    1.100820   6.0234   67.86 -0.2478  0.0267  0.2745  1109.7543  0.165823 -402.242247 -402.233316 -402.232372 -402.275850  32.576 -1752.234169 -1763.515526 -1774.185061 -1625.942962
10340    gdb_10341                  CCC(CO)C(C)=O       2.11448    1.604520    1.132690   2.1362   71.53 -0.2424 -0.0130  0.2293  1157.2730  0.173791 -386.161867 -386.151543 -386.150599 -386.198162  35.593 -1850.399167 -1861.695584 -1872.958115 -1719.419841
10341    gdb_10342                  CCC(CO)C(N)=O       2.72185    1.387910    1.103120   2.2326   68.16 -0.2416  0.0351  0.2767  1142.7155  0.163542 -402.232523 -402.222219 -402.221275 -402.268873  35.292 -1746.132271 -1756.552058 -1767.221594 -1621.564832
10342    gdb_10343          CCC([NH2+]C)C([O-])=O       2.24845    1.698850    1.128920   5.1496   67.80 -0.2444  0.0237  0.2681  1118.2352  0.164907 -402.234228 -402.224940 -402.223995 -402.268678  32.876 -1747.202174 -1758.259510 -1768.928418 -1621.442468
10343    gdb_10344                  CCC(OC)C(C)=O       2.30405    1.709970    1.104820   2.7313   72.31 -0.2331 -0.0146  0.2185  1149.0541  0.173344 -386.154489 -386.144267 -386.143322 -386.190021  35.223 -1845.769405 -1857.129828 -1868.391732 -1714.311290
10344    gdb_10345                  CCC(OC)C(N)=O       2.38844    1.668970    1.157770   3.7999   68.77 -0.2371  0.0280  0.2651  1106.8975  0.162876 -402.226530 -402.216327 -402.215383 -402.262146  35.000 -1742.371610 -1752.854775 -1763.524311 -1617.343579
10345    gdb_10346                  CCN(CC)C(=O)C       2.04732    1.936220    1.147170   3.5669   76.18 -0.2303  0.0369  0.2672  1139.0813  0.186945 -366.304261 -366.294191 -366.293246 -366.339473  35.596 -1927.481745 -1939.826102 -1951.681002 -1789.085262
10346    gdb_10347                  CCN(CC)C(=O)N       2.13257    1.944990    1.152180   3.6309   72.43 -0.2278  0.0537  0.2815  1107.4808  0.176802 -382.366925 -382.357237 -382.356293 -382.401553  34.890 -1818.199797 -1829.894683 -1841.157214 -1685.814224
10347    gdb_10348          C[NH2+]C(CO)C([O-])=O       2.45286    1.804140    1.209320   3.9484   60.61 -0.2505  0.0109  0.2613  1018.2195  0.142138 -438.160505 -438.151771 -438.150827 -438.194258  30.947 -1564.607095 -1574.234338 -1583.717882 -1451.524953
10348    gdb_10349          COC(C[NH3+])C([O-])=O       2.75758    1.750150    1.189360  13.0782   63.70 -0.1797 -0.0145  0.1652  1005.2424  0.141116 -438.088977 -438.080054 -438.079110 -438.123023  31.352 -1519.722632 -1529.231275 -1538.714819 -1406.824350
10349    gdb_10350                  COC(CO)C(C)=O       2.37085    1.732060    1.113980   1.8108   65.07 -0.2425 -0.0227  0.2198  1091.3560  0.150443 -422.077556 -422.067821 -422.066876 -422.112524  33.511 -1661.160023 -1671.048309 -1681.124221 -1542.462930
10350    gdb_10351                  COC(CO)C(N)=O       2.58440    1.750720    1.135500   3.5181   61.58 -0.2334  0.0264  0.2598  1045.0727  0.140792 -438.149544 -438.140385 -438.139441 -438.183485  32.626 -1557.728969 -1567.089521 -1576.573064 -1444.764799
10351    gdb_10352                C(C(CO)C(=O)N)O       2.75986    1.653710    1.100220   5.3816   61.09 -0.2481  0.0236  0.2717  1049.1541  0.142009 -438.164840 -438.155998 -438.155054 -438.198565  32.173 -1567.327347 -1576.886819 -1586.370362 -1454.227635
10352    gdb_10353          [NH3+]CC(CO)C([O-])=O       2.85506    1.644490    1.109740   6.3635   60.68 -0.2563  0.0134  0.2697  1045.1751  0.143190 -438.169730 -438.161470 -438.160526 -438.202649  30.286 -1570.395866 -1580.320548 -1589.804092 -1456.790381
10353    gdb_10354                   CC(C)C(CO)CO       1.89944    1.580130    1.105600   2.0110   73.80 -0.2539  0.0692  0.3231  1208.8146  0.198167 -387.334267 -387.323816 -387.322871 -387.369354  37.794 -1958.239098 -1971.232927 -1983.680823 -1813.130780
10354    gdb_10355                   CC(O)C(CO)CO       2.42313    1.561730    1.152060   3.3471   67.07 -0.2448  0.0635  0.3084  1104.7084  0.175298 -423.264064 -423.254168 -423.253224 -423.298709  35.924 -1777.852851 -1789.417215 -1800.679746 -1645.582112
10355    gdb_10356                   CCC(CC)C(C)C       2.25334    1.487200    1.031130   0.0313   88.22 -0.2927  0.0768  0.3695  1305.7176  0.245257 -315.486843 -315.476007 -315.475062 -315.522367  40.147 -2326.648377 -2342.956081 -2357.775961 -2155.584404
10356    gdb_10357                   CCC(CC)C(C)O       1.86458    1.608960    1.096980   1.3320   81.68 -0.2598  0.0698  0.3296  1266.9755  0.221040 -351.416642 -351.405754 -351.404810 -351.452582  39.298 -2146.263385 -2160.760726 -2174.395241 -1988.575393
10357    gdb_10358                   CCC(CO)C(C)C       1.85411    1.599450    1.103200   1.3254   81.38 -0.2607  0.0777  0.3384  1258.7832  0.221445 -351.411389 -351.400608 -351.399664 -351.446930  39.109 -2142.967080 -2157.531564 -2171.166080 -1985.028713
10358    gdb_10359                   CCC(CO)C(C)O       1.95126    1.597270    1.111690   1.6625   74.65 -0.2570  0.0680  0.3250  1208.7955  0.197829 -387.339092 -387.328508 -387.327564 -387.374490  37.963 -1961.266829 -1974.177199 -1986.625723 -1816.353666
10359    gdb_10360                   CCC(OC)C(C)C       2.42731    1.490150    1.117820   0.9744   81.71 -0.2426  0.0789  0.3216  1228.3250  0.220664 -351.408406 -351.397541 -351.396597 -351.444109  38.867 -2141.095221 -2155.606994 -2169.241510 -1983.258510
10360    gdb_10361                   CCC(OC)C(C)O       2.51261    1.503860    1.148430   2.2746   74.59 -0.2472  0.0735  0.3206  1171.9895  0.197496 -387.337922 -387.327445 -387.326501 -387.373402  37.302 -1960.532644 -1973.510157 -1985.958681 -1815.670936
10361    gdb_10362                   COC(CO)C(C)C       2.24816    1.691260    1.123520   1.9604   74.64 -0.2484  0.0738  0.3222  1163.7492  0.197893 -387.333698 -387.323371 -387.322427 -387.369095  36.971 -1957.882046 -1970.953686 -1983.402209 -1812.968255
10362    gdb_10363                   COC(CO)C(C)O       2.58616    1.509550    1.026960   2.4216   67.78 -0.2338  0.0696  0.3034  1171.0856  0.173727 -423.256761 -423.246394 -423.245449 -423.292112  36.453 -1773.270153 -1784.538960 -1795.800864 -1641.442435
10363    gdb_10364                 C#CC1(CCC1)C#C       2.50058    2.094740    1.391210   0.8941   76.64 -0.2537  0.0315  0.2852   933.6641  0.128392 -309.385255 -309.377118 -309.376174 -309.417451  30.949 -1637.105093 -1646.220916 -1655.111463 -1530.807578
10364    gdb_10365                 C#CC1(CCC1)C#N       2.55881    2.084080    1.404860   4.0037   71.39 -0.2787  0.0115  0.2902   909.5061  0.118188 -325.492508 -325.484731 -325.483787 -325.524560  28.788 -1555.803144 -1564.255690 -1572.553242 -1455.792642
10365    gdb_10366                 C#CC1(CCN1)C#N       2.50762    2.191270    1.422770   4.7541   67.89 -0.2574 -0.0076  0.2498   884.7368  0.106890 -341.529388 -341.521746 -341.520802 -341.561324  28.013 -1430.341505 -1437.989584 -1445.694140 -1336.635586
10366    gdb_10367                 C#CC1(CCO1)C#C       2.37781    2.320560    1.427090   1.8669   69.78 -0.2594 -0.0044  0.2550   890.6161  0.104220 -345.302452 -345.294428 -345.293484 -345.335291  29.218 -1448.812232 -1456.221231 -1463.925786 -1356.033144
10367    gdb_10368                 C#CC1(CCO1)C#N       2.45060    2.289120    1.440300   4.2810   64.47 -0.2846 -0.0258  0.2588   866.5745  0.093983 -361.406882 -361.399250 -361.398306 -361.439228  27.140 -1365.738826 -1372.504628 -1379.616187 -1279.027749
10368    gdb_10369                 C#CC1(CNC1)C#N       2.45029    2.194540    1.405020   3.1594   67.85 -0.2503  0.0053  0.2556   889.1891  0.106958 -341.527804 -341.520140 -341.519196 -341.559818  27.909 -1429.347530 -1436.981805 -1444.686360 -1335.690557
10369    gdb_10370                 C#CC1(COC1)C#C       2.37110    2.232860    1.382640   1.1094   69.07 -0.2595  0.0176  0.2771   901.3839  0.104412 -345.301028 -345.292958 -345.292013 -345.334131  29.115 -1447.918659 -1455.298793 -1463.002721 -1355.305233
10370    gdb_10371                 C#CC1(COC1)C#N       2.41245    2.227630    1.395000   3.1185   63.97 -0.2785 -0.0043  0.2741   877.3078  0.094110 -361.406121 -361.398401 -361.397457 -361.439111  27.013 -1365.261291 -1371.971872 -1379.083432 -1278.954331
10371    gdb_10372               C1CC(C1)(C#N)C#N       2.52888    2.126230    1.415780   4.7892   66.13 -0.3253 -0.0113  0.3140   885.8950  0.107866 -341.596246 -341.588808 -341.587864 -341.628156  26.747 -1472.295501 -1480.071593 -1487.776148 -1378.573267
10372    gdb_10373                 C1CNC1(C#N)C#N       2.57193    2.175350    1.436110   4.5411   62.84 -0.2811 -0.0301  0.2509   861.1665  0.096463 -357.631968 -357.624669 -357.623724 -357.663691  26.056 -1346.107206 -1353.081341 -1360.192273 -1258.645002
10373    gdb_10374                 C1COC1(C#N)C#N       2.41903    2.346540    1.451790   4.9442   59.23 -0.3116 -0.0498  0.2618   843.7302  0.083486 -377.507510 -377.500182 -377.499238 -377.539782  25.225 -1280.279630 -1286.347014 -1292.865578 -1199.899492
10374    gdb_10375               C1C(CN1)(C#N)C#N       2.51530    2.179610    1.419740   4.7663   62.79 -0.2684 -0.0172  0.2512   864.7466  0.096677 -357.630714 -357.623424 -357.622480 -357.662487  25.845 -1345.320310 -1352.300093 -1359.411652 -1257.889481
10375    gdb_10376               C1C(CO1)(C#N)C#N       2.42153    2.249680    1.407110   2.7112   59.00 -0.2979 -0.0285  0.2694   853.7587  0.083744 -377.507582 -377.500213 -377.499269 -377.540349  25.005 -1280.324810 -1286.366467 -1292.885031 -1200.255290
10376    gdb_10377                 C#CC1(CCC1)C=O       2.78848    1.932660    1.416360   2.1733   71.54 -0.2507 -0.0301  0.2206   916.4734  0.128463 -346.568372 -346.560251 -346.559307 -346.601034  29.705 -1615.336805 -1624.462041 -1633.352589 -1509.075686
10377    gdb_10378               C1CC(C1)(C=O)C#N       2.80177    1.949160    1.427260   3.0486   66.03 -0.2764 -0.0508  0.2255   891.3852  0.118271 -362.674291 -362.666538 -362.665593 -362.706732  27.595 -1533.197760 -1541.664739 -1549.961663 -1433.175335
10378    gdb_10379                 O=CC1(CCN1)C#N       2.79672    2.025070    1.453080   3.6844   62.47 -0.2600 -0.0590  0.2010   865.5694  0.107116 -378.712422 -378.704884 -378.703940 -378.744522  26.726 -1408.521134 -1416.233847 -1423.938403 -1314.662103
10379    gdb_10380                 O=CC1(CCO1)C#C       2.57336    2.136530    1.453060   1.9281   64.65 -0.2496 -0.0433  0.2063   875.9317  0.104441 -382.485370 -382.477429 -382.476485 -382.518155  28.047 -1426.919070 -1434.379525 -1442.084080 -1333.850073
10380    gdb_10381                 O=CC1(CCO1)C#N       2.56348    2.165510    1.463950   3.1017   59.10 -0.2736 -0.0664  0.2072   852.8988  0.094098 -398.587858 -398.580263 -398.579319 -398.620450  26.048 -1342.627042 -1349.415434 -1356.526993 -1255.814309
10381    gdb_10382               C1C(CN1)(C=O)C#N       2.67729    2.040130    1.431660   2.9626   62.74 -0.2540 -0.0533  0.2007   872.5226  0.107066 -378.708634 -378.701024 -378.700079 -378.741026  26.676 -1406.144130 -1413.811662 -1421.515590 -1312.468331
10382    gdb_10383                 C#CC1(COC1)C=O       2.65073    2.042010    1.407500   2.7393   64.24 -0.2607 -0.0420  0.2187   884.3778  0.104628 -382.482820 -382.474887 -382.473943 -382.515687  27.835 -1425.318923 -1432.784397 -1440.488953 -1332.301381
10383    gdb_10384               C1C(CO1)(C=O)C#N       2.67071    2.059210    1.417670   1.3940   59.01 -0.2817 -0.0641  0.2176   859.7574  0.094332 -398.586616 -398.579029 -398.578085 -398.619328  25.781 -1341.847675 -1348.641088 -1355.752647 -1255.110244
10384    gdb_10385               C1CC(C1)(C=O)C=O       2.76973    1.940030    1.410630   3.3491   65.46 -0.2511 -0.0397  0.2114   909.5240  0.128558 -383.745282 -383.737158 -383.736214 -383.778751  28.397 -1589.673570 -1598.796296 -1607.686843 -1483.662827
10385    gdb_10386                 C1CNC1(C=O)C=O       2.70593    2.033150    1.450100   2.0260   62.42 -0.2409 -0.0556  0.1853   879.6607  0.117437 -399.788339 -399.780400 -399.779456 -399.821295  27.572 -1468.088053 -1476.437688 -1484.735240 -1368.132772
10386    gdb_10387                 C1COC1(C=O)C=O       2.64601    2.100740    1.464020   2.8029   58.97 -0.2480 -0.0605  0.1876   862.8233  0.104270 -419.662790 -419.654842 -419.653898 -419.696012  26.909 -1401.575864 -1409.031299 -1416.735854 -1308.525065
10387    gdb_10388               C1C(CO1)(C=O)C=O       2.51707    2.107370    1.418470   1.1384   59.13 -0.2663 -0.0664  0.1998   873.6027  0.104458 -419.659275 -419.651252 -419.650308 -419.693357  26.648 -1399.370170 -1406.778542 -1414.483097 -1306.859029
10388    gdb_10389                   CCC1(CCC1)CC       2.36551    1.760180    1.285920   0.0576   84.45 -0.2766  0.0769  0.3534  1116.8132  0.223152 -314.272267 -314.262819 -314.261874 -314.305956  35.960 -2192.342626 -2207.744207 -2221.378095 -2033.498135
10389    gdb_10390                   CCC1(CCO1)CC       2.46806    1.836870    1.360930   1.4918   77.45 -0.2398  0.0801  0.3199  1054.5428  0.199375 -350.200968 -350.191683 -350.190739 -350.234854  34.331 -2011.268629 -2024.994761 -2037.443284 -1865.662696
10390    gdb_10391                   CCC1(COC1)CC       2.86655    1.631390    1.264290   1.9407   77.36 -0.2413  0.0726  0.3138  1084.5999  0.199291 -350.188989 -350.179547 -350.178603 -350.223859  34.175 -2003.751699 -2017.379312 -2029.827835 -1858.763234
10391    gdb_10392                   CCC1(CCC1)OC       2.51579    1.850980    1.361700   1.0348   77.76 -0.2418  0.0802  0.3220  1044.0967  0.199040 -350.192886 -350.183629 -350.182685 -350.226374  34.507 -2006.197101 -2019.940803 -2032.389327 -1860.341419
10392    gdb_10393                   CCC1(CCC1)CO       2.43776    1.788600    1.314050   1.2763   77.67 -0.2624  0.0717  0.3341  1062.1358  0.199710 -350.195239 -350.185933 -350.184989 -350.229055  34.691 -2007.673630 -2021.386584 -2033.835108 -1862.023771
10393    gdb_10394                   CCC1(CO)CCO1       2.35944    1.965770    1.359070   2.3902   70.28 -0.2452  0.0727  0.3179  1006.4553  0.176480 -386.125787 -386.116980 -386.116036 -386.159178  32.528 -1827.758642 -1840.006990 -1851.269522 -1694.957030
10394    gdb_10395                   CCC1(COC1)CO       2.43629    1.837010    1.312100   3.3165   70.52 -0.2352  0.0698  0.3050  1025.2455  0.176048 -386.113493 -386.104410 -386.103466 -386.147248  32.852 -1820.044046 -1832.119202 -1843.381734 -1687.470847
10395    gdb_10396                   CCC1(COC1)OC       2.37502    1.960800    1.363220   1.0989   70.71 -0.2480  0.0725  0.3205  1010.2844  0.175405 -386.108473 -386.099383 -386.098439 -386.142474  32.609 -1816.893951 -1828.964714 -1840.227246 -1684.475119
10396    gdb_10397                   COC1(CCC1)CO       2.56875    1.895480    1.389270   2.0617   70.65 -0.2487  0.0798  0.3285   988.8403  0.176265 -386.116725 -386.107937 -386.106992 -386.149829  32.737 -1822.072155 -1834.332426 -1845.594330 -1689.090448
10397    gdb_10398                   COC1(COC1)CO       2.62698    1.894210    1.383070   2.6027   63.44 -0.2509  0.0607  0.3117   953.1207  0.152341 -422.032250 -422.023582 -422.022638 -422.065611  30.996 -1632.730100 -1643.287939 -1653.364478 -1513.024600
10398    gdb_10399                 C1CC(C1)(CO)CO       2.82985    1.699660    1.388030   3.1162   70.71 -0.2470  0.0572  0.3042   991.6083  0.177078 -386.122025 -386.113358 -386.112413 -386.154982  32.671 -1825.397953 -1837.734153 -1848.996057 -1692.324002
10399    gdb_10400                   C1COC1(CO)CO       2.96727    1.720950    1.380270   2.0301   62.97 -0.2429  0.0631  0.3060   955.8496  0.153334 -422.047092 -422.038565 -422.037621 -422.080723  30.955 -1642.043588 -1652.689906 -1662.766446 -1522.507516
10400    gdb_10401                 C1C(CO1)(CO)CO       2.89334    1.698710    1.385220   3.7150   63.43 -0.2470  0.0485  0.2955   954.4001  0.153298 -422.039749 -422.031138 -422.030193 -422.074042  30.801 -1637.435790 -1648.029397 -1658.105309 -1518.315129
10401    gdb_10402                  CCC1(CCC1)C#C       2.48442    1.882730    1.347660   0.6498   80.73 -0.2528  0.0518  0.3047  1021.5615  0.175720 -311.832704 -311.823853 -311.822909 -311.865707  33.544 -1917.198127 -1929.420120 -1940.682652 -1784.665089
10402    gdb_10403                  CCC1(CCC1)C#N       2.52496    1.884050    1.360890   4.0521   75.25 -0.3014  0.0327  0.3341   996.6414  0.165706 -327.941982 -327.933517 -327.932572 -327.974792  31.329 -1837.166884 -1848.741915 -1859.410823 -1710.890111
10403    gdb_10404                  CCC1(CCN1)C#N       2.55152    1.942480    1.385970   4.7436   71.75 -0.2459  0.0219  0.2678   968.2390  0.154198 -343.980123 -343.971771 -343.970826 -344.012817  30.694 -1712.496534 -1723.253293 -1733.329205 -1592.524343
10404    gdb_10405                  CCC1(CCO1)C#C       2.49799    2.011530    1.413980   1.6700   73.55 -0.2510  0.0278  0.2789   965.4135  0.151694 -347.755619 -347.746913 -347.745968 -347.789015  31.835 -1732.493363 -1743.028612 -1753.104524 -1613.321874
10405    gdb_10406                  CCC1(CCO1)C#N       2.55674    2.003880    1.429160   4.1356   68.29 -0.2750  0.0084  0.2834   941.1157  0.141455 -363.862382 -363.854024 -363.853080 -363.895528  29.789 -1650.883935 -1660.748377 -1670.231920 -1537.932943
10406    gdb_10407                  CCC1(COC1)C#C       2.53162    1.897380    1.346910   1.4900   73.18 -0.2518  0.0404  0.2922   983.5362  0.152060 -347.750542 -347.741927 -347.740982 -347.783600  31.605 -1729.307500 -1739.899852 -1749.975764 -1609.923913
10407    gdb_10408                  CCC1(COC1)C#N       2.57667    1.897400    1.360420   2.9771   67.99 -0.2696  0.0198  0.2894   958.8784  0.141898 -363.857771 -363.849517 -363.848573 -363.890665  29.474 -1647.990491 -1657.920194 -1667.403737 -1534.881366
10408    gdb_10409                  CNC1(CCC1)C#N       2.64738    1.928880    1.422920   4.4304   71.95 -0.2381  0.0279  0.2660   955.5871  0.154180 -343.976430 -343.968067 -343.967122 -344.009141  30.769 -1710.179143 -1720.929000 -1731.004912 -1590.217620
10409    gdb_10410                  CNC1(CNC1)C#N       2.63642    1.962510    1.407160   3.6191   68.71 -0.2379  0.0248  0.2626   936.0282  0.143186 -360.013197 -360.005032 -360.004088 -360.045661  29.794 -1584.646595 -1594.631518 -1604.115062 -1470.907451
10410    gdb_10411                  CNC1(COC1)C#C       2.61264    1.947350    1.384940   1.2387   69.95 -0.2309  0.0365  0.2674   948.0866  0.140674 -363.784742 -363.776231 -363.775287 -363.817821  30.961 -1602.164136 -1611.932569 -1621.416113 -1489.171101
10411    gdb_10412                  CNC1(COC1)C#N       2.65437    1.946320    1.398790   3.3517   64.87 -0.2510  0.0160  0.2670   924.4096  0.130265 -379.891250 -379.883029 -379.882085 -379.924311  28.989 -1520.394694 -1529.455924 -1538.346471 -1413.767737
10412    gdb_10413                  COC1(CCC1)C#C       2.60185    1.997090    1.435410   0.9857   73.68 -0.2530  0.0357  0.2888   951.5890  0.151791 -347.748112 -347.739544 -347.738600 -347.780892  31.848 -1727.782653 -1738.404498 -1748.481037 -1608.224618
10413    gdb_10414                  COC1(CCC1)C#N       2.66313    1.990180    1.451810   3.4020   68.50 -0.2764  0.0167  0.2931   927.3444  0.141480 -363.855539 -363.847287 -363.846343 -363.888209  29.843 -1646.589891 -1656.520849 -1666.004392 -1533.340204
10414    gdb_10415                  COC1(CNC1)C#N       2.71752    1.972180    1.433610   2.3922   65.25 -0.2418  0.0151  0.2569   912.0184  0.130158 -379.889484 -379.881316 -379.880372 -379.922175  29.052 -1519.286513 -1528.381001 -1537.271548 -1412.427378
10415    gdb_10416                  COC1(COC1)C#C       2.67543    1.978420    1.415600   2.0627   66.49 -0.2543  0.0244  0.2787   921.0852  0.127913 -383.663320 -383.654906 -383.653961 -383.696443  30.019 -1538.241677 -1547.182425 -1556.072345 -1432.013816
10416    gdb_10417                  COC1(COC1)C#N       2.72916    1.974950    1.429940   2.6422   61.48 -0.2732  0.0039  0.2772   897.2008  0.117483 -399.768652 -399.760525 -399.759581 -399.801726  28.079 -1455.734284 -1463.965947 -1472.263498 -1355.853049
10417    gdb_10418                  NCC1(CCN1)C#N       2.57655    1.997630    1.413630   4.6913   68.41 -0.2406  0.0221  0.2627   932.7727  0.143842 -360.024122 -360.016015 -360.015071 -360.056520  29.878 -1591.502131 -1601.523450 -1611.006993 -1477.721572
10418    gdb_10419                  NCC1(CCO1)C#N       2.53868    2.066450    1.449240   5.2148   64.95 -0.2492  0.0103  0.2595   910.7811  0.130692 -379.902722 -379.894482 -379.893538 -379.935800  29.256 -1527.593477 -1536.642784 -1545.533332 -1420.977188
10419    gdb_10420                  C#CC1(CCC1)CO       2.62024    1.880940    1.374450   1.3421   73.77 -0.2563  0.0415  0.2977   967.0870  0.152804 -347.756668 -347.748260 -347.747316 -347.789233  31.839 -1733.151620 -1743.873866 -1753.950406 -1613.458671
10420    gdb_10421                C1CC(C1)(CO)C#N       2.61570    1.900840    1.384990   3.2782   68.32 -0.2817  0.0236  0.3053   944.2941  0.142449 -363.864689 -363.856547 -363.855602 -363.897278  29.841 -1652.331598 -1662.331582 -1671.814498 -1539.031083
10421    gdb_10422                  OCC1(CCN1)C#N       2.63039    1.979120    1.416710   3.7924   64.82 -0.2473  0.0137  0.2610   913.4932  0.131134 -379.903290 -379.895330 -379.894385 -379.935679  29.043 -1527.949902 -1537.174912 -1546.064832 -1420.901259
10422    gdb_10423                  OCC1(CCO1)C#C       2.46884    2.114150    1.444930   2.6069   66.54 -0.2551  0.0187  0.2738   910.9227  0.128783 -383.676980 -383.668752 -383.667808 -383.709851  30.062 -1546.813450 -1555.870915 -1564.761462 -1440.427457
10423    gdb_10424                  OCC1(CCO1)C#N       2.51056    2.109730    1.457580   5.0898   61.31 -0.2772 -0.0009  0.2763   888.1967  0.118521 -399.782500 -399.774611 -399.773667 -399.815192  28.031 -1464.424028 -1472.805039 -1481.102590 -1364.303085
10424    gdb_10425                C1C(CN1)(CO)C#N       2.65547    1.922310    1.389970   2.6221   64.90 -0.2473  0.0187  0.2661   920.2368  0.131380 -379.901590 -379.893621 -379.892677 -379.933999  28.903 -1526.883137 -1536.102499 -1544.993046 -1419.847044
10425    gdb_10426                  C#CC1(COC1)CO       2.66421    1.898470    1.371070   2.1296   66.29 -0.2552  0.0296  0.2848   929.7707  0.128943 -383.673455 -383.665218 -383.664274 -383.706189  30.009 -1544.601481 -1553.653298 -1562.543846 -1438.129519
10426    gdb_10427                C1C(CO1)(CO)C#N       2.66308    1.917540    1.381750   1.8622   61.12 -0.2727  0.0103  0.2830   907.2256  0.118587 -399.779437 -399.771498 -399.770553 -399.812087  28.027 -1462.501968 -1470.851603 -1479.148527 -1362.354669
10427    gdb_10428                  CCC1(CCC1)C=O       2.55104    1.824180    1.354220   2.6148   75.00 -0.2451 -0.0194  0.2256  1016.5496  0.175885 -349.009667 -349.000839 -348.999895 -349.043476  32.169 -1891.568150 -1903.803948 -1915.066479 -1759.284860
10428    gdb_10429                  CCC1(CCO1)C=O       2.70252    1.889520    1.404450   2.6098   67.88 -0.2437 -0.0327  0.2110   957.3742  0.151680 -384.935327 -384.926616 -384.925672 -384.969066  30.731 -1708.585898 -1719.117381 -1729.193921 -1589.373620
10429    gdb_10430                  CCC1(COC1)C=O       2.50494    1.893320    1.400200   3.1255   67.85 -0.2544 -0.0302  0.2241   965.7509  0.151933 -384.928127 -384.919450 -384.918506 -384.962000  30.381 -1704.067833 -1714.620652 -1724.697191 -1584.939642
10430    gdb_10431                  CNC1(COC1)C=O       2.89334    1.829940    1.396160   0.7371   64.47 -0.2304 -0.0340  0.1964   933.1327  0.140970 -400.964847 -400.956425 -400.955481 -400.997990  29.687 -1578.505792 -1588.329445 -1597.812989 -1465.296893
10431    gdb_10432                  COC1(CCC1)C=O       2.65100    1.966010    1.477030   1.7201   68.20 -0.2410 -0.0297  0.2113   932.5515  0.151782 -384.927962 -384.919460 -384.918516 -384.960942  30.699 -1703.964294 -1714.626927 -1724.703466 -1584.275737
10432    gdb_10433                  COC1(COC1)C=O       2.53934    2.054160    1.458620   2.6889   61.18 -0.2516 -0.0423  0.2094   903.1618  0.127901 -420.841460 -420.833104 -420.832160 -420.874743  28.892 -1513.350278 -1522.326794 -1531.217341 -1406.966794
10433    gdb_10434                C1CC(C1)(CO)C=O       3.06003    1.729350    1.389180   2.9705   68.17 -0.2555 -0.0357  0.2198   951.4903  0.153237 -384.937283 -384.929103 -384.928159 -384.969938  30.207 -1709.813305 -1720.677996 -1730.754536 -1589.920808
10434    gdb_10435                  OCC1(CCO1)C=O       2.60414    1.959360    1.447360   2.7551   60.51 -0.2430 -0.0330  0.2100   906.9255  0.128413 -420.854157 -420.845722 -420.844778 -420.887715  29.344 -1521.317759 -1530.244702 -1539.135250 -1415.106841
10435    gdb_10436                C1C(CO1)(CO)C=O       3.15094    1.718170    1.379950   1.5957   60.80 -0.2632 -0.0478  0.2154   917.0839  0.129366 -420.853038 -420.844970 -420.844026 -420.886211  28.407 -1520.615577 -1529.772816 -1538.663363 -1414.163068
10436    gdb_10437                 C#CC1(CC1)CC#N       2.80116    1.728040    1.259200   4.0760   71.16 -0.2590  0.0243  0.2833   974.0395  0.117444 -325.494485 -325.486399 -325.485455 -325.527167  29.655 -1557.043729 -1565.302375 -1573.599927 -1457.428558
10437    gdb_10438                 C#CC1(CC#N)CN1       2.86264    1.763150    1.273140   4.6412   67.81 -0.2587  0.0157  0.2745   947.7357  0.106177 -341.534712 -341.526773 -341.525828 -341.567328  28.699 -1433.682362 -1441.144072 -1448.848000 -1340.403150
10438    gdb_10439                 C#CC1(CC#N)CO1       2.86958    1.791840    1.280000   4.7991   63.94 -0.2804  0.0033  0.2837   929.8270  0.093193 -361.412404 -361.404557 -361.403613 -361.445031  27.958 -1369.203930 -1375.834818 -1382.946377 -1282.669184
10439    gdb_10440                 C#CCC1(CC1)C#C       2.79401    1.710780    1.252680   0.9427   76.01 -0.2452  0.0429  0.2881   999.6898  0.127669 -309.386451 -309.377986 -309.377042 -309.419297  31.796 -1637.855593 -1646.765594 -1655.656141 -1531.965960
10440    gdb_10441                 C#CCC1(CC1)C#N       2.86148    1.707440    1.265540   4.1087   70.79 -0.2746  0.0259  0.3005   974.7440  0.117536 -325.494011 -325.485925 -325.484981 -325.526723  29.554 -1556.746290 -1565.004936 -1573.302487 -1457.149944
10441    gdb_10442                 C#CCC1(CN1)C#C       2.80777    1.742480    1.266800   1.8017   72.49 -0.2498  0.0314  0.2812   975.5617  0.116359 -325.423536 -325.415248 -325.414303 -325.456366  30.759 -1512.522593 -1520.654482 -1528.951406 -1413.000293
10442    gdb_10443                 C#CCC1(CN1)C#N       2.87171    1.740200    1.280100   4.8100   67.35 -0.2787  0.0128  0.2916   950.7575  0.106112 -341.529504 -341.521574 -341.520630 -341.562185  28.623 -1430.414296 -1437.881653 -1445.586208 -1337.175871
10443    gdb_10444                 C#CCC1(CO1)C#C       2.85918    1.772410    1.274420   1.9035   68.69 -0.2626  0.0194  0.2820   954.9912  0.103447 -345.305657 -345.297435 -345.296490 -345.338436  30.076 -1450.823398 -1458.108150 -1465.812078 -1358.006660
10444    gdb_10445                 C#CCC1(CO1)C#N       2.93044    1.773130    1.290210   3.7904   63.76 -0.2796 -0.0027  0.2770   929.3516  0.093140 -361.409611 -361.401738 -361.400794 -361.442234  27.989 -1367.451298 -1374.065870 -1381.177429 -1280.914041
10445    gdb_10446                 C1CC1(CC#N)C#N       2.87394    1.707880    1.266960   5.8236   65.95 -0.3073  0.0062  0.3135   952.9436  0.107224 -341.599582 -341.591855 -341.590911 -341.632133  27.513 -1474.388871 -1481.983613 -1489.688168 -1381.068870
10446    gdb_10447                 N#CCC1(CN1)C#N       2.89297    1.737180    1.277850   6.2562   62.57 -0.2952 -0.0068  0.2884   930.5842  0.095674 -357.633729 -357.626136 -357.625192 -357.666280  26.657 -1347.212250 -1354.001897 -1361.113457 -1260.269623
10447    gdb_10448                 N#CCC1(CO1)C#N       2.93929    1.773290    1.289490   6.0991   59.01 -0.3214 -0.0204  0.3010   909.1844  0.082794 -377.513529 -377.506013 -377.505069 -377.546006  25.966 -1284.056606 -1290.006019 -1296.524583 -1203.805108
10448    gdb_10449                 C#CCC1(CC1)C=O       3.30731    1.507510    1.222600   2.5204   70.75 -0.2504 -0.0257  0.2247  1007.6601  0.127812 -346.569588 -346.561159 -346.560215 -346.602859  30.470 -1616.099856 -1625.031819 -1633.922367 -1510.220890
10449    gdb_10450                 O=CC1(CC#C)CN1       3.30533    1.577430    1.250530   2.1026   67.48 -0.2590 -0.0393  0.2197   973.5157  0.116832 -362.610607 -362.602431 -362.601487 -362.643563  29.363 -1493.235477 -1501.437019 -1509.734571 -1393.536219
10450    gdb_10451                 O=CC1(CC#C)CO1       2.83932    1.801340    1.312540   2.4297   63.67 -0.2591 -0.0411  0.2180   932.5286  0.103670 -382.487618 -382.479497 -382.478553 -382.520548  28.851 -1428.329711 -1435.677214 -1443.381769 -1335.351702
10451    gdb_10452                 C1CC1(CC#N)C=O       3.35951    1.498680    1.222640   4.0655   65.83 -0.2668 -0.0407  0.2262   985.5978  0.117538 -362.676483 -362.668426 -362.667482 -362.709606  28.387 -1534.573260 -1542.849476 -1551.147027 -1434.978796
10452    gdb_10453                 O=CC1(CC#N)CN1       3.35740    1.563360    1.248880   4.5515   62.57 -0.2799 -0.0549  0.2250   953.3634  0.106484 -378.717083 -378.709254 -378.708310 -378.749955  27.317 -1411.445954 -1418.976062 -1426.680617 -1318.071359
10453    gdb_10454                 O=CC1(CC#N)CO1       2.85885    1.823010    1.320530   5.5865   58.89 -0.2785 -0.0566  0.2219   906.7143  0.093419 -398.594039 -398.586287 -398.585343 -398.626845  26.767 -1346.505675 -1353.195548 -1360.307108 -1259.827229
10454    gdb_10455                 N=COC1(CC1)C#C       3.00473    1.659530    1.208070   3.2869   70.04 -0.2549  0.0164  0.2713   998.6865  0.116412 -362.604036 -362.595819 -362.594875 -362.637056  29.779 -1489.112115 -1497.287930 -1505.585481 -1389.453018
10455    gdb_10456                 N=COC1(CC1)C#N       3.08388    1.646710    1.214900   3.6268   64.88 -0.2832 -0.0029  0.2803   976.2508  0.105998 -378.708452 -378.700557 -378.699613 -378.741410  27.737 -1406.029923 -1413.518616 -1421.223171 -1312.709295
10456    gdb_10457                 C#CC1(CC1)CC=O       2.92102    1.536720    1.156040   2.5193   71.49 -0.2410 -0.0222  0.2188  1040.9106  0.127552 -346.565370 -346.556871 -346.555927 -346.598998  30.651 -1613.453023 -1622.341061 -1631.231608 -1507.798078
10457    gdb_10458                 C1CC1(CC=O)C#N       2.97944    1.535030    1.165650   3.4615   66.19 -0.2611 -0.0365  0.2247  1016.0809  0.117380 -362.672022 -362.663888 -362.662944 -362.705563  28.462 -1531.773942 -1540.001840 -1548.299391 -1432.441777
10458    gdb_10459                 O=CCC1(CN1)C#C       2.95103    1.576040    1.176420   2.5512   67.92 -0.2468 -0.0299  0.2169  1010.7874  0.116260 -362.602408 -362.594093 -362.593149 -362.636000  29.627 -1488.090530 -1496.204849 -1504.502401 -1388.790369
10459    gdb_10460                 O=CCC1(CN1)C#N       3.00790    1.580100    1.190970   3.9358   62.71 -0.2681 -0.0451  0.2230   983.7736  0.105924 -378.707448 -378.699456 -378.698512 -378.741081  27.565 -1405.399904 -1412.827728 -1420.532284 -1312.502844
10460    gdb_10461                 O=CCC1(CO1)C#C       2.94281    1.616200    1.176790   2.7994   64.10 -0.2538 -0.0308  0.2230   992.8123  0.103312 -382.484812 -382.476555 -382.475611 -382.518325  28.959 -1426.568920 -1433.831082 -1441.535638 -1333.956750
10461    gdb_10462                 O=CCC1(CO1)C#N       3.03189    1.580650    1.171990   4.5511   59.13 -0.2700 -0.0477  0.2223   978.9494  0.092859 -398.587290 -398.579341 -398.578397 -398.620763  26.990 -1342.270616 -1348.836871 -1355.948430 -1256.010719
10462    gdb_10463                 C#CC1(CC1)NC=O       2.89163    1.761660    1.376630   3.3367   68.50 -0.2500  0.0176  0.2676   932.4952  0.117226 -362.634424 -362.626286 -362.625342 -362.667352  29.754 -1508.180858 -1516.406246 -1524.703798 -1408.464031
10463    gdb_10464                 C1CC1(C#N)NC=O       2.91711    1.780720    1.396180   4.9096   63.18 -0.2693 -0.0003  0.2689   904.9501  0.106993 -378.740657 -378.732893 -378.731949 -378.773352  27.617 -1426.238851 -1433.809747 -1441.514302 -1332.753187
10464    gdb_10465                 C#CC1(CC1)OC=O       3.01364    1.655820    1.206210   3.9264   65.18 -0.2629 -0.0016  0.2613   978.3711  0.104153 -382.506584 -382.498553 -382.497609 -382.539370  28.785 -1440.231046 -1447.635025 -1455.339581 -1347.162677
10465    gdb_10466                 C1CC1(C#N)OC=O       3.09997    1.637070    1.211240   4.3577   60.12 -0.2947 -0.0213  0.2735   957.2898  0.093760 -398.609776 -398.602091 -398.601147 -398.642391  26.749 -1356.380784 -1363.112700 -1370.224260 -1269.582484
10466    gdb_10467                 N=COC1(CC1)C=O       2.98261    1.760600    1.256220   4.4093   65.27 -0.2566 -0.0352  0.2214   962.3626  0.116861 -399.786606 -399.778645 -399.777701 -399.819296  28.411 -1467.000580 -1475.336410 -1483.633961 -1366.878382
10467    gdb_10468                 C1CC1(CC=O)C=O       2.72095    1.703190    1.217720   3.4150   66.20 -0.2478 -0.0300  0.2178   994.4348  0.128021 -383.749230 -383.740883 -383.739939 -383.783106  29.204 -1592.150975 -1601.133767 -1610.024314 -1486.395629
10468    gdb_10469                 O=CCC1(CN1)C=O       2.69790    1.877980    1.323860   2.8188   62.28 -0.2561 -0.0413  0.2148   926.6412  0.116699 -399.786953 -399.778704 -399.777760 -399.821090  28.275 -1467.218326 -1475.373433 -1483.670984 -1368.004133
10469    gdb_10470                 O=CCC1(CO1)C=O       2.85473    1.644020    1.187890   3.6035   59.16 -0.2580 -0.0531  0.2049   980.1248  0.103499 -419.666606 -419.658430 -419.657485 -419.700369  27.766 -1403.970439 -1411.282801 -1418.986729 -1311.259122
10470    gdb_10471                 C1CC1(C=O)NC=O       3.50242    1.688710    1.250910   1.5855   64.03 -0.2502 -0.0361  0.2141   937.1202  0.118111 -399.822780 -399.815083 -399.814139 -399.854909  28.026 -1489.700091 -1498.201583 -1506.499134 -1389.225860
10471    gdb_10472                 C1CC1(C=O)OC=O       3.02759    1.760760    1.261150   5.4492   60.50 -0.2721 -0.0424  0.2297   938.6590  0.104618 -419.689374 -419.681608 -419.680663 -419.721819  27.410 -1418.257564 -1425.827205 -1433.531133 -1324.719190
10472    gdb_10473                 CC#CC1(CC1)C#C       3.29740    1.273640    0.996220   0.9147   81.26 -0.2270  0.0351  0.2621  1200.9999  0.127562 -309.397361 -309.388319 -309.387375 -309.432264  32.090 -1644.701717 -1653.249644 -1662.140192 -1540.102869
10473    gdb_10474                 CC#CC1(CC1)C#N       3.35865    1.272520    1.000950   4.4186   75.87 -0.2502  0.0149  0.2652  1176.1277  0.117383 -325.505000 -325.496337 -325.495393 -325.539897  29.883 -1563.641986 -1571.538560 -1579.836111 -1465.416748
10474    gdb_10475                 CC#CC1(CN1)C#C       3.31197    1.292550    1.002010   2.2474   77.91 -0.2332  0.0182  0.2513  1175.9833  0.116267 -325.434915 -325.426038 -325.425093 -325.469848  31.090 -1519.663018 -1527.425304 -1535.722228 -1421.460370
10475    gdb_10476                 CC#CC1(CN1)C#N       3.37036    1.291900    1.006820   5.4312   72.58 -0.2557 -0.0027  0.2529  1151.4549  0.106014 -341.540890 -341.532396 -341.531452 -341.575310  28.968 -1437.559113 -1444.672555 -1452.377111 -1345.411926
10476    gdb_10477                 CC#CC1(CO1)C#C       3.37789    1.292560    1.002510   2.0675   74.06 -0.2511  0.0018  0.2529  1161.4922  0.103316 -345.314455 -345.305682 -345.304738 -345.349207  30.347 -1456.344223 -1463.283217 -1470.987773 -1364.765559
10477    gdb_10478                 CC#CC1(CO1)C#N       3.44214    1.291470    1.007450   4.4489   68.89 -0.2727 -0.0204  0.2522  1137.1806  0.092997 -361.418538 -361.410120 -361.409176 -361.453300  28.258 -1373.053070 -1379.325650 -1386.437210 -1287.858056
10478    gdb_10479                 CC#CC1(CC1)C=O       2.97894    1.380830    1.024690   2.9993   75.99 -0.2393 -0.0165  0.2229  1165.7310  0.127934 -346.581145 -346.572288 -346.571344 -346.615834  30.609 -1623.351978 -1632.015367 -1640.905915 -1518.362820
10479    gdb_10480                 CC#CC1(CN1)C=O       3.01153    1.391420    1.027730   3.3294   72.21 -0.2411 -0.0253  0.2159  1143.3069  0.116569 -362.619183 -362.610423 -362.609478 -362.653927  29.771 -1498.616994 -1506.452071 -1514.748995 -1400.039722
10480    gdb_10481                 CC#CC1(CO1)C=O       3.07387    1.387370    1.027070   2.4290   68.49 -0.2541 -0.0397  0.2144  1129.5622  0.103589 -382.497115 -382.488459 -382.487515 -382.531873  29.037 -1434.289164 -1441.300949 -1449.005505 -1342.458242
10481    gdb_10482                  CCC1(CC1)CC#C       2.56446    1.636070    1.209680   0.5547   80.07 -0.2593  0.0528  0.3121  1089.3043  0.175129 -311.829731 -311.820601 -311.819657 -311.863459  34.286 -1915.332543 -1927.379461 -1938.641992 -1783.254449
10482    gdb_10483                  CCC1(CC#C)CO1       2.69117    1.620360    1.210820   1.2740   72.66 -0.2586  0.0467  0.3053  1053.6191  0.151168 -347.755653 -347.746744 -347.745800 -347.789565  32.587 -1732.514698 -1742.922563 -1752.999102 -1613.667004
10483    gdb_10484                  CCC1(CC1)CC#N       2.56774    1.652350    1.216010   3.8915   75.05 -0.2893  0.0332  0.3224  1063.1287  0.164975 -327.938760 -327.930016 -327.929071 -327.972294  32.142 -1835.145050 -1846.545006 -1857.213914 -1709.322593
10484    gdb_10485                  CCC1(CC#N)CN1       2.71158    1.722730    1.270650   4.6978   71.52 -0.2591  0.0330  0.2921  1010.2451  0.153641 -343.978285 -343.969620 -343.968675 -344.012116  31.267 -1711.343172 -1721.903521 -1731.979433 -1592.084459
10485    gdb_10486                  CCC1(CC#N)CO1       3.24158    1.470880    1.178080   4.6589   68.07 -0.2822  0.0274  0.3096  1049.3200  0.140866 -363.862212 -363.853690 -363.852746 -363.895637  30.546 -1650.777259 -1660.538789 -1670.022332 -1538.001341
10486    gdb_10487                  COC1(CC1)CC#C       2.86729    1.647200    1.263750   1.4028   73.43 -0.2474  0.0512  0.2986  1026.2781  0.150864 -347.742865 -347.733918 -347.732974 -347.776551  32.823 -1724.490113 -1734.874132 -1744.950672 -1605.500602
10487    gdb_10488                  COC1(CC1)CC#N       2.88108    1.654640    1.266050   4.6498   68.55 -0.2678  0.0310  0.2989  1002.6886  0.140672 -363.851450 -363.842883 -363.841939 -363.884917  30.705 -1644.024007 -1653.757299 -1663.240842 -1531.274445
10488    gdb_10489                  C#CCC1(CC1)CO       2.65563    1.647910    1.231100   1.1311   73.28 -0.2571  0.0543  0.3114  1037.5982  0.151582 -347.751842 -347.742862 -347.741918 -347.785457  33.088 -1730.123262 -1740.486573 -1750.563112 -1611.089197
10489    gdb_10490                  OCC1(CC#C)CN1       2.98802    1.720950    1.299290   1.7350   69.79 -0.2484  0.0373  0.2857   971.4431  0.140947 -363.794911 -363.786394 -363.785449 -363.827933  31.599 -1608.545275 -1618.309943 -1627.792859 -1495.516472
10490    gdb_10491                  OCC1(CC#C)CO1       3.38945    1.466930    1.202010   1.7079   65.77 -0.2589  0.0426  0.3015  1016.1947  0.128165 -383.678718 -383.670313 -383.669369 -383.711748  30.891 -1547.904061 -1556.850457 -1565.741004 -1441.617841
10491    gdb_10492                  C1CC1(CC#N)CO       2.65490    1.674760    1.242570   3.3331   68.28 -0.2789  0.0350  0.3139  1008.5782  0.141463 -363.861286 -363.852718 -363.851774 -363.894692  30.903 -1650.196185 -1659.928850 -1669.412393 -1537.408345
10492    gdb_10493                  OCC1(CC#N)CN1       2.98638    1.763090    1.319460   4.2520   64.67 -0.2646  0.0191  0.2838   940.3727  0.130590 -379.902710 -379.894518 -379.893574 -379.935609  29.593 -1527.585947 -1536.665375 -1545.555922 -1420.857334
10493    gdb_10494                  OCC1(CC#N)CO1       3.41689    1.474200    1.206130   4.0261   60.96 -0.2796  0.0215  0.3012   990.6013  0.117792 -399.785742 -399.777664 -399.776720 -399.818677  28.884 -1466.458413 -1474.720824 -1483.018375 -1366.489954
10494    gdb_10495                  CC#CC1(CC1)CO       2.81104    1.349590    1.020700   1.8313   77.87 -0.2360  0.0483  0.2843  1205.8362  0.151923 -347.765835 -347.756437 -347.755492 -347.801129  32.993 -1738.903995 -1749.005007 -1759.080919 -1620.923518
10495    gdb_10496                  CC#CC1(CO)CN1       3.02164    1.291290    1.016600   2.4142   74.19 -0.2337  0.0398  0.2735  1197.6614  0.140963 -363.806646 -363.797465 -363.796521 -363.841831  31.870 -1615.909094 -1625.257095 -1634.740639 -1504.237592
10496    gdb_10497                  CC#CC1(CO)CO1       3.03671    1.310150    1.021220   1.8461   70.35 -0.2486  0.0279  0.2765  1177.9788  0.127772 -383.685823 -383.676654 -383.675710 -383.721452  31.294 -1552.362512 -1560.829491 -1569.720039 -1447.707189
10497    gdb_10498                  CCC1(CC1)C#CC       2.74390    1.327530    1.008070   0.1301   84.82 -0.2252  0.0619  0.2870  1260.9681  0.175031 -311.843430 -311.833679 -311.832735 -311.879268  34.531 -1923.928789 -1935.586023 -1946.848555 -1793.174738
10498    gdb_10499                  CCC1(CN1)C#CC       2.82346    1.326240    1.011150   1.4876   81.18 -0.2313  0.0508  0.2821  1240.1154  0.163803 -327.881733 -327.872157 -327.871213 -327.918084  33.523 -1799.360095 -1810.237963 -1820.907499 -1675.305330
10499    gdb_10500                  CCC1(CO1)C#CC       2.89118    1.328460    1.017770   1.9620   77.34 -0.2445  0.0346  0.2792  1219.0686  0.150903 -347.765611 -347.756091 -347.755147 -347.801551  32.859 -1738.763433 -1748.787889 -1758.864429 -1621.188327
10500    gdb_10501                  CC#CC1(CC1)OC       3.07411    1.326530    1.038800   1.3638   78.02 -0.2286  0.0455  0.2741  1199.0652  0.150967 -347.755620 -347.746178 -347.745234 -347.790921  32.926 -1732.493991 -1742.567393 -1752.643932 -1614.517906
10501    gdb_10502                  CCC1(CC1)NC=O       2.53481    1.779720    1.334940   3.4151   72.00 -0.2462  0.0295  0.2757  1014.1559  0.164590 -365.081096 -365.072207 -365.071263 -365.114769  32.405 -1787.786319 -1799.094658 -1809.764194 -1661.795062
10502    gdb_10503                  CCC1(CC1)OC=O       2.72019    1.604340    1.179550   3.9867   68.77 -0.2711  0.0052  0.2762  1064.7098  0.151737 -384.954121 -384.945445 -384.944501 -384.987487  31.359 -1720.379302 -1730.932748 -1741.009288 -1600.932964
10503    gdb_10504                  CCC1(CC1)CC=O       2.59255    1.569380    1.151240   2.6402   75.16 -0.2448 -0.0205  0.2242  1107.5215  0.174990 -349.007403 -348.998211 -348.997267 -349.042286  33.097 -1890.147469 -1902.154854 -1913.417386 -1758.538124
10504    gdb_10505                  CCC1(CC=O)CN1       3.19768    1.344330    1.083820   3.3260   71.83 -0.2371 -0.0185  0.2185  1137.4255  0.163796 -365.048479 -365.039428 -365.038484 -365.083228  32.204 -1767.318858 -1778.525541 -1789.195076 -1642.002800
10505    gdb_10506                  CCC1(CC=O)CO1       3.52402    1.296980    1.082890   2.7096   68.31 -0.2480 -0.0250  0.2230  1127.5598  0.150901 -384.932176 -384.923237 -384.922292 -384.966500  31.532 -1706.608617 -1716.997028 -1727.072940 -1587.763432
10506    gdb_10507                  COC1(CC1)CC=O       2.96032    1.572510    1.205460   2.8337   68.43 -0.2444 -0.0193  0.2251  1040.1442  0.150843 -384.922455 -384.913525 -384.912581 -384.956686  31.641 -1700.508602 -1710.902661 -1720.979201 -1581.605059
10507    gdb_10508                  C1CC1(CO)NC=O       2.55616    1.813680    1.351040   2.8727   64.88 -0.2513  0.0215  0.2727   964.3067  0.141196 -401.002402 -400.993688 -400.992744 -401.036084  31.143 -1602.071893 -1611.712313 -1621.195857 -1489.201221
10508    gdb_10509                  OCC1(CC1)OC=N       2.79340    1.740180    1.260190   2.3162   66.71 -0.2566  0.0218  0.2784   994.5497  0.140749 -400.972753 -400.964200 -400.963256 -401.006087  30.956 -1583.466878 -1593.208328 -1602.691871 -1470.377834
10509    gdb_10510                  C1CC1(CO)OC=O       2.77015    1.741820    1.253240   3.4346   61.90 -0.2693  0.0054  0.2747   977.8848  0.128337 -420.875613 -420.867143 -420.866198 -420.908865  30.124 -1534.781592 -1543.686573 -1552.576493 -1428.378656
10510    gdb_10511                  C1CC1(CC=O)CO       2.94305    1.717550    1.293980   3.0750   68.30 -0.2541 -0.0416  0.2125   982.3554  0.152703 -384.931027 -384.922594 -384.921649 -384.963986  31.009 -1705.887609 -1716.593540 -1726.669452 -1586.185875
10511    gdb_10512                  OCC1(CC=O)CN1       2.75684    1.914350    1.380900   3.4742   64.66 -0.2493 -0.0379  0.2113   930.4160  0.141407 -400.977205 -400.969042 -400.968098 -401.009977  29.807 -1586.260548 -1596.246727 -1605.730270 -1472.818844
10512    gdb_10513                  OCC1(CC=O)CO1       3.53002    1.341420    1.113800   2.4250   61.24 -0.2572 -0.0322  0.2250  1057.7545  0.127925 -420.856820 -420.848377 -420.847432 -420.890545  29.797 -1522.988816 -1531.910739 -1540.800659 -1416.882692
10513    gdb_10514                   CCC1(CC1)CCO       2.60092    1.337680    1.030250   1.3994   78.05 -0.2608  0.0790  0.3398  1237.9119  0.199128 -350.192332 -350.182650 -350.181706 -350.227012  35.561 -2005.849461 -2019.326472 -2031.774996 -1860.741770
10514    gdb_10515                   CCC1(CCO)CO1       3.09406    1.242860    1.001510   1.3562   70.67 -0.2564  0.0750  0.3314  1225.9723  0.175248 -386.118097 -386.108647 -386.107702 -386.152688  33.947 -1822.933098 -1834.777958 -1846.039862 -1690.884496
10515    gdb_10516                   CCC1(CC1)COC       2.60811    1.458160    1.096720   0.8957   79.12 -0.2510  0.0800  0.3309  1202.9556  0.198674 -350.186755 -350.177048 -350.176104 -350.221669  35.061 -2002.349844 -2015.811167 -2028.259690 -1857.388989
10516    gdb_10517                   CCC1(COC)CN1       2.67422    1.457840    1.100600   0.8431   75.40 -0.2406  0.0747  0.3153  1180.5849  0.187460 -366.228342 -366.218759 -366.217815 -366.263308  34.157 -1879.841889 -1892.491843 -1904.347370 -1741.291039
10517    gdb_10518                   CCC1(COC)CO1       2.74430    1.445060    1.100910   1.4777   71.72 -0.2597  0.0750  0.3347  1165.0133  0.174643 -386.111341 -386.101813 -386.100869 -386.146435  33.455 -1818.693647 -1830.489561 -1841.752093 -1686.960683
10518    gdb_10519                   CCCC1(CC1)CC       2.56927    1.329490    1.024640   0.1475   85.29 -0.2609  0.0808  0.3417  1299.2601  0.222491 -314.272354 -314.262450 -314.261505 -314.307241  36.843 -2192.397219 -2207.512656 -2221.146544 -2034.304484
10519    gdb_10520                   CCCC1(CC)CO1       3.63072    1.133920    0.976190   1.6443   78.30 -0.2580  0.0905  0.3485  1313.9497  0.198583 -350.198407 -350.188704 -350.187760 -350.233224  35.221 -2009.661578 -2023.125412 -2035.573935 -1864.639856
10520    gdb_10521                   CCCC1(CC1)OC       2.87911    1.341930    1.067420   0.9995   78.54 -0.2448  0.0830  0.3277  1229.7404  0.198292 -350.188404 -350.178704 -350.177760 -350.223009  35.397 -2003.384606 -2016.850322 -2029.298845 -1858.229852
10521    gdb_10522                   CCCC1(CC1)CO       2.64715    1.342460    1.039450   1.3423   78.56 -0.2601  0.0728  0.3328  1245.6265  0.198970 -350.193938 -350.184169 -350.183225 -350.228944  35.613 -2006.857241 -2020.279658 -2032.728182 -1861.954117
10522    gdb_10523                   CCCC1(CO)CN1       2.78488    1.389880    1.087500   2.1890   74.53 -0.2459  0.0658  0.3117  1186.9501  0.188419 -366.239046 -366.229719 -366.228775 -366.273319  34.173 -1886.558745 -1899.369342 -1911.224869 -1747.573032
10523    gdb_10524                   CCCC1(CO)CO1       3.81036    1.138000    0.998840   1.8784   70.99 -0.2608  0.0864  0.3473  1247.7704  0.175679 -386.123493 -386.114310 -386.113365 -386.157700  33.405 -1826.319136 -1838.331541 -1849.593445 -1694.029571
10524    gdb_10525                   CCC1(CC1)OCC       2.61583    1.498200    1.124560   0.9905   78.75 -0.2440  0.0847  0.3287  1188.5112  0.198131 -350.193660 -350.183948 -350.183003 -350.228349  35.519 -2006.682793 -2020.140979 -2032.588875 -1861.580750
10525    gdb_10526                   CCOC1(CC1)CO       2.67068    1.525710    1.142460   2.1620   71.63 -0.2510  0.0790  0.3299  1132.2011  0.175052 -386.115832 -386.106478 -386.105533 -386.150408  33.941 -1821.511790 -1833.416891 -1844.678795 -1689.453776
10526    gdb_10527                   COC1(CC1)CCO       2.91985    1.348980    1.073000   0.4191   71.27 -0.2472  0.0809  0.3281  1168.8598  0.174941 -386.108540 -386.099068 -386.098123 -386.142947  34.117 -1816.935994 -1828.767049 -1840.028953 -1684.771931
10527    gdb_10528                   COCC1(CC1)OC       3.37741    1.326980    1.090430   1.5924   72.32 -0.2489  0.0862  0.3351  1167.9036  0.174397 -386.099890 -386.090329 -386.089385 -386.134565  33.701 -1811.508041 -1823.283248 -1834.545779 -1679.512151
10528    gdb_10529                   COCC1(CC1)CO       2.79460    1.539150    1.160000   2.9135   72.16 -0.2476  0.0736  0.3213  1110.9063  0.175926 -386.112462 -386.103292 -386.102348 -386.146406  33.278 -1819.397085 -1831.417647 -1842.680179 -1686.942485
10529    gdb_10530                   COCC1(CO)CN1       2.76239    1.622160    1.186280   3.2457   68.55 -0.2429  0.0669  0.3098  1071.8443  0.164330 -402.150864 -402.141624 -402.140680 -402.185035  32.754 -1694.890514 -1705.977970 -1716.647506 -1568.955733
10530    gdb_10531                   COCC1(CO)CO1       2.83385    1.563180    1.150930   2.3821   64.62 -0.2550  0.0667  0.3217  1077.1499  0.151807 -422.032815 -422.023858 -422.022914 -422.066643  31.759 -1633.084642 -1643.461131 -1653.537671 -1513.672190
10531    gdb_10532                   C1CC1(CCO)CO       2.68379    1.348680    1.044290   2.6529   71.32 -0.2588  0.0706  0.3294  1185.1741  0.175534 -386.113631 -386.104061 -386.103117 -386.148595  34.346 -1820.130643 -1831.900201 -1843.162733 -1688.316102
10532    gdb_10533                   OCCC1(CO)CN1       2.80733    1.397290    1.090330   2.1791   67.20 -0.2482  0.0634  0.3116  1128.2916  0.165155 -402.159601 -402.150527 -402.149583 -402.193630  32.906 -1700.373060 -1711.564683 -1722.234219 -1574.349172
10533    gdb_10534                   OCCC1(CO)CO1       3.14200    1.264510    1.023860   1.2231   63.48 -0.2565  0.0747  0.3312  1163.4329  0.152099 -422.041135 -422.032006 -422.031062 -422.075757  32.363 -1638.305517 -1648.574075 -1658.650614 -1519.391307
10534    gdb_10535                  CCCC1(CC1)C#C       2.86847    1.371720    1.051020   0.6675   81.58 -0.2395  0.0563  0.2958  1203.6349  0.175123 -311.832508 -311.823292 -311.822347 -311.866293  34.387 -1917.075136 -1929.068088 -1940.329992 -1785.032809
10535    gdb_10536                  CCCC1(CC1)C#N       2.93362    1.368400    1.057510   4.0521   76.21 -0.2828  0.0373  0.3201  1179.1512  0.165062 -327.941240 -327.932412 -327.931467 -327.974852  32.145 -1836.701273 -1848.048518 -1858.717426 -1710.927761
10536    gdb_10537                  CCCC1(CN1)C#C       2.88950    1.394420    1.059550   1.8430   77.93 -0.2430  0.0438  0.2869  1177.1711  0.163851 -327.870232 -327.861194 -327.860250 -327.903925  33.373 -1792.143114 -1803.358582 -1814.028118 -1666.420431
10537    gdb_10538                  CCCC1(CN1)C#N       2.95428    1.390970    1.065920   4.8491   72.67 -0.2719  0.0234  0.2953  1153.1329  0.153624 -343.977421 -343.968737 -343.967793 -344.010951  31.266 -1710.801005 -1721.349431 -1731.425970 -1591.353411
10538    gdb_10539                  CCCC1(CO1)C#C       2.94846    1.403050    1.068010   1.6257   74.28 -0.2602  0.0260  0.2862  1156.5092  0.150988 -347.753387 -347.744404 -347.743460 -347.787172  32.665 -1731.092763 -1741.454192 -1751.530731 -1612.165375
10539    gdb_10540                  CCCC1(CO1)C#N       3.01542    1.399200    1.074140   3.7526   69.19 -0.2978  0.0042  0.3019  1132.8643  0.140692 -363.858638 -363.850001 -363.849056 -363.892261  30.605 -1648.534541 -1658.223908 -1667.706824 -1535.882871
10540    gdb_10541                  CCNC1(CC1)C#N       2.99400    1.432810    1.103060   4.6583   73.24 -0.2361  0.0311  0.2672  1128.6584  0.153206 -343.975549 -343.966781 -343.965837 -344.009155  31.834 -1709.626308 -1720.122023 -1730.198563 -1590.226405
10541    gdb_10542                  CCOC1(CC1)C#C       2.92350    1.529400    1.140000   0.9375   75.15 -0.2408  0.0392  0.2800  1104.4451  0.150801 -347.749315 -347.740362 -347.739418 -347.782986  32.896 -1728.537546 -1738.917800 -1748.994340 -1609.538622
10542    gdb_10543                  CCOC1(CC1)C#N       2.98097    1.526550    1.147640   3.6218   69.93 -0.2727  0.0195  0.2922  1080.4310  0.140507 -363.856257 -363.847642 -363.846697 -363.889790  30.824 -1647.040443 -1656.743614 -1666.226530 -1534.332296
10543    gdb_10544                  CNCC1(CN1)C#N       2.99154    1.459480    1.105940   5.5795   70.05 -0.2390  0.0246  0.2636  1104.4870  0.142361 -360.010719 -360.002139 -360.001194 -360.044192  30.471 -1583.091628 -1592.816135 -1602.299051 -1469.985641
10544    gdb_10545                  CNCC1(CO1)C#N       3.04527    1.475320    1.119810   4.4579   66.50 -0.2386  0.0053  0.2439  1081.2518  0.129582 -379.892462 -379.883959 -379.883015 -379.925973  29.734 -1521.155235 -1530.039507 -1538.930054 -1414.810657
10545    gdb_10546                  COCC1(CC1)C#C       2.92160    1.490440    1.120510   1.4102   75.31 -0.2411  0.0547  0.2959  1115.9563  0.151244 -347.743670 -347.734666 -347.733722 -347.777447  32.588 -1724.995258 -1735.343509 -1745.420049 -1606.062850
10546    gdb_10547                  COCC1(CC1)C#N       2.98195    1.492720    1.130690   4.6332   70.02 -0.2689  0.0352  0.3041  1089.6281  0.141159 -363.852077 -363.843452 -363.842508 -363.885712  30.366 -1644.417455 -1654.114352 -1663.597895 -1531.773314
10547    gdb_10548                  COCC1(CN1)C#C       2.62838    1.849700    1.302670   1.3514   70.81 -0.2464  0.0331  0.2795   981.9382  0.140324 -363.780422 -363.771663 -363.770719 -363.814146  31.498 -1599.453298 -1609.066108 -1618.549651 -1486.865005
10548    gdb_10549                  COCC1(CN1)C#N       2.67468    1.847210    1.311350   3.7373   65.64 -0.2763  0.0120  0.2883   958.9734  0.130028 -379.887173 -379.878753 -379.877809 -379.920812  29.394 -1517.836339 -1526.772695 -1535.663243 -1411.572083
10549    gdb_10550                  COCC1(CO1)C#C       2.98843    1.534230    1.132900   2.5237   68.00 -0.2591  0.0253  0.2845  1072.2386  0.127040 -383.662026 -383.653271 -383.652327 -383.695707  30.869 -1537.429680 -1546.156448 -1555.046996 -1431.551969
10550    gdb_10551                  COCC1(CO1)C#N       3.05805    1.537520    1.144410   4.7325   62.94 -0.2764  0.0030  0.2794  1045.7883  0.116718 -399.766916 -399.758494 -399.757550 -399.800449  28.841 -1454.644928 -1462.691476 -1470.989028 -1355.051720
10551    gdb_10552                  C#CC1(CC1)CCO       2.91297    1.380380    1.056420   1.1132   74.26 -0.2420  0.0527  0.2947  1142.9584  0.151696 -347.752420 -347.743397 -347.742453 -347.786101  33.131 -1730.485962 -1740.822290 -1750.898830 -1611.493313
10552    gdb_10553                  C1CC1(CCO)C#N       2.97947    1.377590    1.063020   3.3674   68.95 -0.2745  0.0335  0.3080  1118.4135  0.141571 -363.860860 -363.852212 -363.851268 -363.894400  30.909 -1649.928866 -1659.611330 -1669.094874 -1537.225113
10553    gdb_10554                  OCCC1(CN1)C#C       2.83657    1.640430    1.270830   2.0230   70.65 -0.2390  0.0460  0.2849  1004.3863  0.140577 -363.792448 -363.783694 -363.782750 -363.825813  32.038 -1606.999721 -1616.615669 -1626.099212 -1494.186153
10554    gdb_10555                  OCCC1(CN1)C#N       2.87408    1.648140    1.283290   4.3321   65.40 -0.2657  0.0257  0.2913   978.2415  0.130357 -379.900085 -379.891723 -379.890778 -379.933258  29.886 -1525.938736 -1534.911487 -1543.801407 -1419.382060
10555    gdb_10556                  OCCC1(CO1)C#C       2.99341    1.411490    1.074040   0.9878   67.00 -0.2619  0.0223  0.2842  1096.4615  0.127510 -383.673051 -383.664249 -383.663305 -383.706768  31.427 -1544.347967 -1553.045242 -1561.935789 -1438.492846
10556    gdb_10557                  OCCC1(CO1)C#N       3.06349    1.407620    1.079960   2.6959   61.96 -0.2792  0.0001  0.2792  1072.9696  0.117167 -399.777901 -399.769441 -399.768497 -399.811468  29.374 -1461.538114 -1469.560817 -1477.858369 -1361.966241
10557    gdb_10558                  CCCC1(CC1)C=O       2.81126    1.431610    1.081950   2.8019   76.36 -0.2479 -0.0149  0.2330  1170.8098  0.175470 -349.015714 -349.006649 -349.005705 -349.049607  32.983 -1895.362697 -1907.449775 -1918.712306 -1763.132118
10558    gdb_10559                  CCCC1(CN1)C=O       2.82462    1.447760    1.087210   2.8792   72.47 -0.2470 -0.0236  0.2234  1147.8451  0.164154 -365.053996 -365.045054 -365.044110 -365.087840  32.133 -1770.780825 -1782.055907 -1792.725442 -1644.896872
10559    gdb_10560                  CCCC1(CO1)C=O       2.84342    1.459610    1.092830   2.0923   69.07 -0.2576 -0.0370  0.2206  1129.7700  0.151271 -384.935360 -384.926488 -384.925544 -384.969281  31.411 -1708.606606 -1719.037060 -1729.113600 -1589.508535
10560    gdb_10561                  CCOC1(CC1)C=O       2.81776    1.619420    1.173440   2.7702   70.17 -0.2410 -0.0202  0.2208  1073.3032  0.151074 -384.931700 -384.922881 -384.921937 -384.965602  31.607 -1706.309923 -1716.773635 -1726.850175 -1587.199929
10561    gdb_10562                  COCC1(CC1)C=O       3.60629    1.296750    1.081610   3.4653   69.89 -0.2468 -0.0198  0.2271  1137.1801  0.151509 -384.927489 -384.918543 -384.917599 -384.961585  31.223 -1703.667482 -1714.051501 -1724.128041 -1584.679226
10562    gdb_10563                  COCC1(CN1)C=O       2.52923    1.914610    1.339450   1.9036   65.31 -0.2499 -0.0290  0.2209   960.8236  0.140673 -400.964746 -400.956103 -400.955159 -400.998602  30.168 -1578.442414 -1588.127388 -1597.610931 -1465.680929
10563    gdb_10564                  COCC1(CO1)C=O       2.92704    1.595080    1.170740   2.6810   62.77 -0.2572 -0.0357  0.2215  1040.6760  0.127175 -420.844043 -420.835345 -420.834400 -420.877970  29.690 -1514.971133 -1523.733042 -1532.622962 -1408.991766
10564    gdb_10565                  C1CC1(CCO)C=O       2.84527    1.434900    1.083940   2.5470   68.94 -0.2532 -0.0204  0.2328  1113.6865  0.152266 -384.936392 -384.927601 -384.926657 -384.970026  31.663 -1709.254195 -1719.735478 -1729.812017 -1589.976029
10565    gdb_10566                  OCCC1(CN1)C=O       2.86052    1.450770    1.088700   2.3393   65.12 -0.2520 -0.0293  0.2228  1091.2338  0.140904 -400.974296 -400.965624 -400.964680 -401.007902  30.824 -1584.435125 -1594.101901 -1603.585444 -1471.516763
10566    gdb_10567                  OCCC1(CO1)C=O       2.88400    1.470840    1.099040   1.4568   61.85 -0.2602 -0.0403  0.2199  1070.5119  0.127758 -420.854880 -420.846172 -420.845228 -420.888773  30.194 -1521.771448 -1530.527081 -1539.417629 -1415.770746
10567    gdb_10568                 CC1CC1(C#C)C#C       2.58672    1.885380    1.312090   1.1487   78.35 -0.2349  0.0298  0.2647   978.8897  0.127118 -309.389892 -309.381211 -309.380267 -309.422473  32.653 -1640.014852 -1648.789310 -1657.679858 -1533.958928
10568    gdb_10569                 CC1CC1(C#C)C#N       2.56952    1.917850    1.321810   4.3526   72.83 -0.2629  0.0090  0.2719   953.4370  0.116998 -325.496880 -325.488595 -325.487651 -325.529284  30.394 -1558.546613 -1566.680385 -1574.977937 -1458.756995
10569    gdb_10570                 CC1CC1(C#N)C#N       2.64571    1.904120    1.334980   5.0115   67.59 -0.3020 -0.0133  0.2887   929.0070  0.106717 -341.600674 -341.592758 -341.591814 -341.632890  28.285 -1475.074111 -1482.550253 -1490.254809 -1381.543895
10570    gdb_10571                 CC1NC1(C#C)C#C       2.62188    1.923230    1.304620   1.4307   75.12 -0.2409  0.0125  0.2534   961.5393  0.115668 -325.429947 -325.421416 -325.420471 -325.462470  31.733 -1516.545553 -1524.524958 -1532.821882 -1416.830608
10571    gdb_10572                 CC1NC1(C#C)C#N       2.59785    1.958530    1.315360   3.2046   69.72 -0.2690 -0.0095  0.2595   936.3432  0.105423 -341.534879 -341.526726 -341.525782 -341.567232  29.547 -1433.787156 -1441.114579 -1448.819135 -1340.342909
10572    gdb_10573                 CC1NC1(C#N)C#N       2.66996    1.944750    1.328080   4.5355   64.51 -0.2992 -0.0324  0.2667   912.5017  0.095021 -357.636796 -357.628988 -357.628044 -357.668971  27.531 -1349.136820 -1355.791553 -1362.903112 -1261.958250
10573    gdb_10574                 CC1OC1(C#C)C#C       2.69284    1.927130    1.302600   1.7928   71.20 -0.2599 -0.0040  0.2559   946.8785  0.102762 -345.310787 -345.302355 -345.301411 -345.343270  30.975 -1454.042519 -1461.195495 -1468.900050 -1361.040038
10574    gdb_10575                 CC1OC1(C#C)C#N       2.67007    1.960600    1.311780   4.2483   65.81 -0.2866 -0.0265  0.2602   922.3413  0.092460 -361.414248 -361.406175 -361.405231 -361.446579  28.849 -1370.361057 -1376.850127 -1383.961687 -1283.640568
10575    gdb_10576                 CC1OC1(C#N)C#N       2.75539    1.943580    1.324440   4.3323   60.71 -0.3282 -0.0510  0.2772   898.5648  0.081981 -377.513968 -377.506224 -377.505280 -377.546134  26.893 -1284.332083 -1290.138424 -1296.656987 -1203.885429
10576    gdb_10577                 CN1CC1(C#C)C#C       2.65715    1.958730    1.352320   1.2761   75.36 -0.2348  0.0126  0.2475   941.1591  0.115236 -325.417913 -325.409429 -325.408485 -325.450306  31.613 -1508.994110 -1517.003007 -1525.300559 -1409.197589
10577    gdb_10578                 CN1CC1(C#C)C#N       2.63168    1.993800    1.363070   4.8411   69.79 -0.2580 -0.0085  0.2494   916.5376  0.105016 -341.523379 -341.515260 -341.514316 -341.555621  29.443 -1426.570803 -1433.919561 -1441.624116 -1333.056902
10578    gdb_10579                 CN1CC1(C#N)C#N       2.70803    1.977330    1.378070   4.5939   64.63 -0.2862 -0.0318  0.2544   892.5884  0.094628 -357.625179 -357.617403 -357.616458 -357.657255  27.423 -1341.847048 -1348.521861 -1355.632793 -1254.606354
10579    gdb_10580                 NC1CC1(C#C)C#N       2.63401    1.910740    1.324160   4.1654   70.37 -0.2412  0.0073  0.2485   928.0102  0.106054 -341.541597 -341.533420 -341.532476 -341.573880  30.108 -1438.002762 -1445.315124 -1453.019680 -1344.514589
10580    gdb_10581                 NC1CC1(C#N)C#N       2.71583    1.894150    1.334460   4.2437   65.41 -0.2636 -0.0137  0.2499   904.8852  0.095717 -357.645868 -357.638057 -357.637113 -357.677969  28.075 -1354.829582 -1361.482432 -1368.593991 -1267.604576
10581    gdb_10582                 OC1CC1(C#C)C#C       2.75750    1.881610    1.337120   0.9170   71.16 -0.2403  0.0184  0.2587   924.0213  0.103276 -345.311715 -345.303279 -345.302335 -345.344117  31.428 -1454.624848 -1461.775313 -1469.479868 -1361.571538
10582    gdb_10583                 OC1CC1(C#C)C#N       2.73386    1.910740    1.346440   3.7737   65.85 -0.2683 -0.0026  0.2657   899.6100  0.093140 -361.417376 -361.409353 -361.408409 -361.449553  29.189 -1372.323905 -1378.844351 -1385.955910 -1285.506780
10583    gdb_10584                 OC1CC1(C#N)C#N       2.71124    1.938190    1.343610   4.2004   60.87 -0.2919 -0.0158  0.2761   882.5769  0.083065 -377.521268 -377.513700 -377.512756 -377.553181  26.960 -1288.912899 -1294.829681 -1301.348244 -1208.307485
10584    gdb_10585                 CC1CC1(C=O)C#C       2.98434    1.723940    1.327070   2.1291   73.10 -0.2505 -0.0314  0.2191   963.0695  0.127484 -346.574479 -346.565961 -346.565017 -346.607032  31.313 -1619.169003 -1628.045118 -1636.935665 -1512.839485
10585    gdb_10586                 CC1CC1(C=O)C#N       2.96974    1.746950    1.337610   2.8860   67.62 -0.2766 -0.0508  0.2258   936.9028  0.117332 -362.680634 -362.672508 -362.671564 -362.712981  29.116 -1537.178049 -1545.410967 -1553.708519 -1437.096639
10586    gdb_10587                 CC1NC1(C=O)C#C       2.70618    1.831900    1.296770   3.2244   69.47 -0.2488 -0.0317  0.2172   962.7286  0.115997 -362.611113 -362.602655 -362.601711 -362.643961  30.454 -1493.552996 -1501.577581 -1509.875133 -1393.785968
10587    gdb_10588                 CC1NC1(C=O)C#N       2.72066    1.851070    1.310290   4.9202   64.14 -0.2750 -0.0520  0.2230   937.1145  0.105644 -378.715376 -378.707267 -378.706322 -378.748049  28.397 -1410.374796 -1417.729201 -1425.433129 -1316.875327
10588    gdb_10589                 CC1OC1(C=O)C#C       3.11773    1.766250    1.317160   3.0283   65.87 -0.2624 -0.0503  0.2120   931.7524  0.102982 -382.490509 -382.482192 -382.481247 -382.523055  29.727 -1430.143839 -1437.368350 -1445.072278 -1336.924867
10589    gdb_10590                 CC1OC1(C=O)C#N       3.09961    1.788600    1.326090   3.0803   60.58 -0.2875 -0.0720  0.2155   906.7922  0.092630 -398.593002 -398.585043 -398.584099 -398.625340  27.696 -1345.854948 -1352.414927 -1359.526486 -1258.882828
10590    gdb_10591                 CN1CC1(C=O)C#C       3.09064    1.773430    1.363900   1.0252   70.28 -0.2431 -0.0467  0.1964   928.0231  0.115595 -362.599828 -362.591497 -362.590553 -362.632218  30.313 -1486.471557 -1494.575836 -1502.873387 -1386.417130
10591    gdb_10592                 CN1CC1(C=O)C#N       3.07275    1.796470    1.374810   2.8878   64.74 -0.2649 -0.0667  0.1982   902.6373  0.105326 -378.704463 -378.696489 -378.695544 -378.736671  28.233 -1403.526790 -1410.965909 -1418.669837 -1309.735530
10592    gdb_10593                 OC1CC1(C=O)C#C       3.35827    1.708380    1.356650   2.2258   66.48 -0.2413 -0.0414  0.1999   904.6811  0.104364 -382.501034 -382.493208 -382.492264 -382.532788  29.420 -1436.748371 -1444.280989 -1451.985545 -1343.032412
10593    gdb_10594                 OC1CC1(C=O)C#N       3.34466    1.728830    1.366780   2.3131   61.21 -0.2720 -0.0602  0.2117   878.9601  0.094176 -398.606268 -398.598823 -398.597879 -398.637828  27.251 -1354.179482 -1361.062001 -1368.173560 -1266.719160
10594    gdb_10595                 CC1CC1(C=O)C=O       2.97140    1.762590    1.323170   0.7415   67.50 -0.2539 -0.0451  0.2089   946.1145  0.127904 -383.756382 -383.748054 -383.747110 -383.788923  29.864 -1596.638920 -1605.633634 -1614.524181 -1490.045848
10595    gdb_10596                 CC1NC1(C=O)C=O       2.30295    2.141650    1.299370   2.3436   63.88 -0.2570 -0.0492  0.2078   943.1638  0.116626 -399.796689 -399.788440 -399.787495 -399.829475  28.931 -1473.327754 -1481.482861 -1489.779785 -1373.265796
10596    gdb_10597                 CC1OC1(C=O)C=O       2.96013    1.784250    1.341770   2.7999   60.30 -0.2573 -0.0617  0.1956   919.8843  0.103321 -419.671171 -419.663000 -419.662056 -419.703795  28.440 -1406.835017 -1414.150517 -1421.855073 -1313.408967
10597    gdb_10598                 CN1CC1(C=O)C=O       2.99805    1.796290    1.356190   2.4099   64.04 -0.2440 -0.0512  0.1929   921.5365  0.116019 -399.781971 -399.773747 -399.772803 -399.814580  28.999 -1464.092076 -1472.262871 -1480.560422 -1363.919049
10598    gdb_10599                 OC1CC1(C=O)C=O       3.37475    1.745690    1.356950   0.8454   61.81 -0.2606 -0.0483  0.2123   886.0748  0.104686 -419.684298 -419.676626 -419.675682 -419.716057  28.041 -1415.072328 -1422.700955 -1430.405510 -1321.103483
10599    gdb_10600                   CC1CC1(CO)CO       2.95984    1.517870    1.208570   2.4837   71.27 -0.2513  0.0633  0.3146  1075.7553  0.176370 -386.122242 -386.113119 -386.112175 -386.155560  34.056 -1825.534123 -1837.584178 -1848.846709 -1692.686702
10600    gdb_10601                   CC1NC1(CO)CO       3.01565    1.571320    1.240680   2.3215   67.71 -0.2513  0.0675  0.3188  1039.8250  0.165289 -402.168594 -402.159669 -402.158725 -402.201970  32.928 -1706.016248 -1717.301370 -1727.970906 -1579.582598
10601    gdb_10602                   CC1OC1(CO)CO       3.10892    1.598900    1.221740   2.7968   63.88 -0.2590  0.0645  0.3235  1024.7392  0.152211 -422.049895 -422.041027 -422.040083 -422.083295  32.440 -1643.802496 -1654.234833 -1664.311373 -1524.121470
10602    gdb_10603                   CCC1(CC)CC1C       2.17152    1.648150    1.252060   0.0976   85.31 -0.2549  0.0823  0.3373  1171.9424  0.222131 -314.272914 -314.262845 -314.261901 -314.307468  37.552 -2192.748624 -2207.760522 -2221.395038 -2034.446929
10603    gdb_10604                   CCC1(CC)CC1O       2.52084    1.669080    1.205410   1.2794   78.10 -0.2490  0.0777  0.3267  1113.1820  0.198468 -350.196618 -350.186825 -350.185881 -350.230935  36.370 -2008.538965 -2021.946322 -2034.394846 -1863.203488
10604    gdb_10605                   CCC1(CN1C)CC       2.05437    1.909920    1.203890   1.1328   82.56 -0.2186  0.0873  0.3059  1150.3087  0.209970 -330.306151 -330.296062 -330.295118 -330.341360  36.778 -2065.000970 -2079.111137 -2092.152657 -1913.487667
10605    gdb_10606                   CCC1(CC)OC1C       2.46904    1.682830    1.187430   1.7363   78.09 -0.2528  0.0786  0.3314  1137.1078  0.197761 -350.204628 -350.194647 -350.193703 -350.239650  36.184 -2013.565312 -2026.854698 -2039.303221 -1868.672229
10606    gdb_10607                   CCC1(CC1C)OC       2.34419    1.707090    1.307500   1.1649   78.52 -0.2396  0.0846  0.3242  1101.9959  0.197852 -350.189914 -350.180023 -350.179079 -350.224199  36.130 -2004.332144 -2017.678006 -2030.126529 -1858.976587
10607    gdb_10608                   CCC1(CC1O)OC       2.33437    1.771900    1.334710   0.9909   71.42 -0.2418  0.0796  0.3214  1045.7037  0.174331 -386.112460 -386.102907 -386.101963 -386.146413  34.843 -1819.395830 -1831.176056 -1842.438588 -1686.946877
10608    gdb_10609                   CCC1(CO)CC1C       2.50639    1.656010    1.199980   1.3093   78.41 -0.2577  0.0723  0.3300  1116.2714  0.198641 -350.194611 -350.184729 -350.183784 -350.229027  36.314 -2007.279554 -2020.631063 -2033.078959 -1862.006201
10609    gdb_10610                   CCC1(CO)CC1O       2.56033    1.702190    1.223940   1.6266   71.33 -0.2499  0.0693  0.3192  1057.4447  0.175083 -386.117566 -386.107997 -386.107053 -386.151623  35.062 -1822.599891 -1834.370077 -1845.632608 -1690.216199
10610    gdb_10611                   CCC1(CO)CN1C       2.12464    1.860880    1.319970   1.9857   75.04 -0.2292  0.0824  0.3116  1070.9826  0.187387 -366.231104 -366.221568 -366.220624 -366.265274  34.928 -1881.575069 -1894.254516 -1906.110043 -1742.524722
10611    gdb_10612                   CCC1(CO)NC1C       2.65862    1.612160    1.197860   1.4647   75.01 -0.2406  0.0625  0.3031  1104.5666  0.187623 -366.239701 -366.230083 -366.229139 -366.273828  35.280 -1886.969764 -1899.597755 -1911.453282 -1747.892434
10612    gdb_10613                   CCC1(CO)OC1C       2.48040    1.732840    1.204240   2.0534   70.83 -0.2549  0.0802  0.3351  1079.8625  0.174833 -386.127997 -386.118463 -386.117519 -386.162224  34.516 -1829.145437 -1840.937586 -1852.200118 -1696.868422
10613    gdb_10614                   CN1CC1(CO)CO       2.47760    1.862690    1.509140   2.0232   67.59 -0.2351  0.0667  0.3018   953.1197  0.164772 -402.157219 -402.148321 -402.147377 -402.190463  32.873 -1698.878334 -1710.180398 -1720.849934 -1572.361851
10614    gdb_10615                   COC1(CO)CC1C       2.89586    1.625090    1.269760   1.4047   72.10 -0.2406  0.0702  0.3108  1051.7918  0.174449 -386.111123 -386.101426 -386.100482 -386.145242  34.861 -1818.556850 -1830.246715 -1841.509247 -1686.212064
10615    gdb_10616                   COC1(CO)CC1O       2.89808    1.725720    1.287750   1.3101   63.75 -0.2349  0.0613  0.2963   983.6735  0.151367 -422.032788 -422.023641 -422.022697 -422.066369  33.222 -1633.067700 -1643.324962 -1653.401501 -1513.500252
10616    gdb_10617                   OCC1(CO)CC1O       2.95089    1.579960    1.244470   3.3604   64.44 -0.2454  0.0565  0.3019  1011.4445  0.152419 -422.043078 -422.034108 -422.033163 -422.076302  33.113 -1639.524767 -1649.893098 -1659.969010 -1519.733299
10617    gdb_10618                  CC1CC1(CO)C#C       2.60876    1.698250    1.251460   1.5688   75.06 -0.2473  0.0440  0.2913  1036.8168  0.151609 -347.755729 -347.746666 -347.745722 -347.789070  33.547 -1732.562389 -1742.873617 -1752.950157 -1613.356387
10618    gdb_10619                  CC1CC1(CO)C#N       2.58158    1.723170    1.259650   3.5787   69.53 -0.2795  0.0261  0.3056  1013.6202  0.141280 -363.863542 -363.854782 -363.853837 -363.896887  31.487 -1651.611846 -1661.224028 -1670.706944 -1538.785727
10619    gdb_10620                  CC1NC1(CN)C#N       2.52547    1.798310    1.266840   4.2303   69.98 -0.2469  0.0223  0.2691  1009.9038  0.142447 -360.025634 -360.016816 -360.015872 -360.059008  31.553 -1592.450925 -1602.026084 -1611.509628 -1479.282814
10620    gdb_10621                  CC1NC1(CO)C#C       2.94422    1.689190    1.290660   2.4392   71.80 -0.2473  0.0253  0.2726   988.5147  0.140745 -363.802661 -363.794063 -363.793119 -363.835273  32.210 -1613.408470 -1623.122310 -1632.605853 -1500.122388
10621    gdb_10622                  CC1NC1(CO)C#N       2.49895    1.822570    1.270800   4.2482   66.28 -0.2722  0.0125  0.2848   988.6027  0.130009 -379.905132 -379.896561 -379.895617 -379.938517  30.492 -1529.105774 -1537.947375 -1546.837923 -1422.682130
10622    gdb_10623                  CC1OC1(CN)C#N       2.61594    1.797830    1.268050   5.2431   66.18 -0.2539  0.0104  0.2644   993.4761  0.129325 -379.905245 -379.896476 -379.895532 -379.938607  31.003 -1529.176682 -1537.894037 -1546.784585 -1422.738606
10623    gdb_10624                  CC1OC1(CO)C#C       2.58863    1.804100    1.263990   2.2301   67.71 -0.2612  0.0214  0.2826   995.8855  0.127198 -383.679246 -383.670360 -383.669416 -383.712741  32.035 -1548.235385 -1556.879949 -1565.770497 -1442.240958
10624    gdb_10625                  CC1OC1(CO)C#N       2.62738    1.802910    1.269750   4.8703   62.48 -0.2889  0.0006  0.2896   973.4342  0.116840 -399.784137 -399.775597 -399.774652 -399.817429  29.997 -1465.451261 -1473.423762 -1481.720686 -1365.706823
10625    gdb_10626                  CCC1(CC1C)C#C       2.46596    1.718230    1.238620   0.8715   82.11 -0.2360  0.0574  0.2934  1086.9273  0.174738 -311.833738 -311.824345 -311.823401 -311.867276  35.107 -1917.846972 -1929.728854 -1940.991386 -1785.649651
10626    gdb_10627                  CCC1(CC1C)C#N       2.50016    1.722780    1.248520   4.2696   76.54 -0.2770  0.0389  0.3159  1061.6945  0.164522 -327.942953 -327.933899 -327.932955 -327.976424  32.940 -1837.776196 -1848.981624 -1859.651159 -1711.914205
10627    gdb_10628                  CCC1(CC1O)C#C       2.46305    1.783900    1.262880   1.6709   74.66 -0.2401  0.0496  0.2897  1029.3966  0.150941 -347.756298 -347.747166 -347.746222 -347.789593  33.942 -1732.919442 -1743.187372 -1753.263911 -1613.684574
10628    gdb_10629                  CCC1(CC1O)C#N       2.48223    1.797030    1.273990   4.5395   69.27 -0.2788  0.0312  0.3100  1003.9745  0.140834 -363.864629 -363.855873 -363.854929 -363.897797  31.708 -1652.293948 -1661.908641 -1671.392184 -1539.356761
10629    gdb_10630                  CCC1(CN1C)C#C       2.46893    1.881400    1.334580   1.5214   78.69 -0.2289  0.0445  0.2734  1016.5293  0.162675 -327.862682 -327.853478 -327.852534 -327.895947  34.193 -1787.405421 -1798.516723 -1809.186258 -1661.414164
10630    gdb_10631                  CCC1(CN1C)C#N       2.46602    1.905200    1.347270   4.8034   73.15 -0.2518  0.0248  0.2766   991.5261  0.152637 -343.970351 -343.961536 -343.960592 -344.003412  31.999 -1706.364516 -1716.830739 -1726.907278 -1586.622621
10631    gdb_10632                  CCC1(NC1C)C#C       2.52137    1.749590    1.241530   1.0333   78.84 -0.2358  0.0393  0.2751  1064.3290  0.163318 -327.878212 -327.868905 -327.867961 -327.911833  34.285 -1797.150635 -1808.197304 -1818.866839 -1671.382772
10632    gdb_10633                  CCC1(NC1C)C#N       2.54092    1.759540    1.251580   3.1218   73.44 -0.2667  0.0189  0.2856  1039.5861  0.153084 -343.985388 -343.976451 -343.975507 -344.018851  32.135 -1715.800369 -1726.190035 -1736.266575 -1596.310732
10633    gdb_10634                  CCC1(OC1C)C#C       2.57768    1.765390    1.246090   1.7571   74.86 -0.2574  0.0286  0.2860  1045.9794  0.150320 -347.759778 -347.750545 -347.749601 -347.793439  33.604 -1735.103173 -1745.307724 -1755.384264 -1616.097974
10634    gdb_10635                  CCC1(OC1C)C#N       2.59780    1.775630    1.255570   4.1617   69.55 -0.2932  0.0076  0.3008  1021.4789  0.140030 -363.865690 -363.856796 -363.855852 -363.899251  31.529 -1652.959735 -1662.487832 -1671.971375 -1540.269159
10635    gdb_10636                  CN1CC1(CN)C#N       2.54140    1.928910    1.375780   4.5923   69.79 -0.2478  0.0224  0.2702   956.4035  0.141929 -360.012074 -360.003368 -360.002424 -360.045062  31.397 -1583.941903 -1593.587343 -1603.070887 -1470.531573
10636    gdb_10637                  CN1CC1(CO)C#C       2.58793    1.897450    1.370480   1.1934   71.75 -0.2364  0.0340  0.2704   960.5510  0.139650 -363.785431 -363.776585 -363.775641 -363.818521  32.529 -1602.596490 -1612.154707 -1621.638251 -1489.610357
10637    gdb_10638                  CN1CC1(CO)C#N       2.56456    1.929960    1.379650   3.8223   66.26 -0.2575  0.0150  0.2724   937.2812  0.129269 -379.891874 -379.883309 -379.882364 -379.924909  30.575 -1520.786259 -1529.631626 -1538.521546 -1414.142987
10638    gdb_10639                  CNC1(CC1C)C#N       2.46717    1.829640    1.290900   4.9781   73.29 -0.2341  0.0318  0.2658  1020.2520  0.152947 -343.975026 -343.966059 -343.965115 -344.008450  32.493 -1709.298120 -1719.668962 -1729.745501 -1589.784011
10639    gdb_10640                  CNC1(CC1N)C#N       2.50145    1.867980    1.311850   5.1952   70.01 -0.2252  0.0314  0.2566   985.2412  0.142525 -360.022722 -360.014106 -360.013162 -360.055575  31.626 -1590.623618 -1600.325535 -1609.809079 -1477.128576
10640    gdb_10641                  CNC1(CC1O)C#N       2.50780    1.874440    1.311650   3.8512   66.25 -0.2343  0.0237  0.2580   965.7176  0.129695 -379.899450 -379.890987 -379.890043 -379.932248  30.832 -1525.540267 -1534.449640 -1543.340188 -1418.748276
10641    gdb_10642                  COC1(CC1C)C#C       2.65014    1.803560    1.321860   0.9092   75.46 -0.2387  0.0394  0.2781  1009.4173  0.150511 -347.747439 -347.738291 -347.737347 -347.780723  33.522 -1727.360340 -1737.618229 -1747.694769 -1608.118569
10642    gdb_10643                  COC1(CC1C)C#N       2.65713    1.819210    1.332070   3.7136   70.04 -0.2712  0.0198  0.2911   984.9807  0.140381 -363.854395 -363.845610 -363.844666 -363.887532  31.361 -1645.872021 -1655.468516 -1664.952059 -1532.915381
10643    gdb_10644                  COC1(CC1N)C#N       2.66950    1.855150    1.352710   4.5002   66.25 -0.2424  0.0144  0.2567   951.7026  0.129385 -379.894882 -379.886198 -379.885254 -379.927895  31.022 -1522.673806 -1531.444500 -1540.335047 -1416.016729
10644    gdb_10645                  COC1(CC1O)C#C       2.67574    1.855630    1.347760   2.2335   67.92 -0.2416  0.0262  0.2678   953.0886  0.127060 -383.669336 -383.660606 -383.659662 -383.702201  32.103 -1542.016771 -1550.759227 -1559.649774 -1435.627013
10645    gdb_10646                  COC1(CC1O)C#N       2.67247    1.874910    1.357510   3.4769   62.68 -0.2681  0.0054  0.2735   929.3215  0.116741 -399.774919 -399.766517 -399.765573 -399.807673  30.040 -1459.666883 -1467.725981 -1476.023532 -1359.584845
10646    gdb_10647                  NC1CC1(CO)C#N       2.92054    1.688280    1.314180   4.4028   66.08 -0.2379  0.0253  0.2632   955.4760  0.130744 -379.905639 -379.897244 -379.896299 -379.938207  30.924 -1529.423921 -1538.375964 -1547.265884 -1422.487602
10647    gdb_10648                  OCC1(CC1O)C#C       3.08745    1.653590    1.307010   2.5112   67.72 -0.2288  0.0365  0.2653   959.0454  0.128566 -383.679631 -383.671252 -383.670308 -383.712016  31.775 -1548.476976 -1557.439687 -1566.330235 -1441.786014
10648    gdb_10649                  OCC1(CC1O)C#N       3.08386    1.671790    1.317620   4.1159   62.39 -0.2556  0.0179  0.2735   932.4536  0.118384 -399.786804 -399.778789 -399.777845 -399.819037  29.599 -1467.124827 -1475.426771 -1483.724323 -1366.715857
10649    gdb_10650                  CC1CC1(CO)C=O       2.20567    1.940760    1.242140   2.8739   69.12 -0.2477 -0.0223  0.2253  1026.5131  0.151668 -384.937598 -384.928552 -384.927608 -384.971268  32.345 -1710.010971 -1720.332239 -1730.408778 -1590.755395
10650    gdb_10651                  CC1NC1(CO)C=O       2.23996    2.013050    1.268280   2.3588   65.85 -0.2593 -0.0376  0.2217   995.2621  0.140815 -400.983545 -400.974804 -400.973860 -401.017126  31.068 -1590.238955 -1599.862433 -1609.345977 -1477.304906
10651    gdb_10652                  CC1OC1(CO)C=O       2.29438    2.011010    1.264360   3.2776   61.99 -0.2539 -0.0419  0.2119   982.9343  0.127247 -420.858124 -420.849254 -420.848310 -420.892018  30.825 -1523.807088 -1532.461064 -1541.351612 -1417.807012
10652    gdb_10653                  CCC1(CC1C)C=O       2.68635    1.604270    1.266650   3.0526   76.74 -0.2454 -0.0133  0.2321  1071.1985  0.175087 -349.017036 -349.007820 -349.006876 -349.050642  33.673 -1896.192263 -1908.184588 -1919.447120 -1763.781589
10653    gdb_10654                  CCC1(CC1O)C=O       2.70593    1.653990    1.287830   3.8750   69.32 -0.2487 -0.0187  0.2299  1014.2741  0.151328 -384.937885 -384.928925 -384.927981 -384.971226  32.511 -1710.191066 -1720.566300 -1730.642839 -1590.729040
10654    gdb_10655                  CCC1(CN1C)C=O       2.68548    1.800280    1.313230   3.0056   72.92 -0.2369 -0.0219  0.2150  1007.2308  0.163274 -365.046422 -365.037415 -365.036471 -365.079665  32.799 -1766.028072 -1777.262365 -1787.931901 -1639.766986
10655    gdb_10656                  CCC1(NC1C)C=O       2.18428    1.995510    1.249400   2.2389   73.28 -0.2554 -0.0328  0.2226  1048.5825  0.163787 -365.061510 -365.052418 -365.051474 -365.095163  32.725 -1775.495927 -1786.676883 -1797.346418 -1649.492120
10656    gdb_10657                  CCC1(OC1C)C=O       2.72430    1.668460    1.274810   2.5735   69.45 -0.2528 -0.0340  0.2188  1031.1147  0.150699 -384.941902 -384.932821 -384.931876 -384.975751  32.251 -1712.711769 -1723.011075 -1733.086987 -1593.568518
10657    gdb_10658                  CN1CC1(CO)C=O       2.86009    1.812830    1.373680   2.8440   65.98 -0.2445 -0.0354  0.2091   945.1699  0.140172 -400.970898 -400.962272 -400.961328 -401.004018  31.032 -1582.302849 -1591.998491 -1601.482034 -1469.079518
10658    gdb_10659                  COC1(CC1C)C=O       2.90441    1.688730    1.347470   2.8942   70.35 -0.2400 -0.0195  0.2205   995.0946  0.151006 -384.929686 -384.920727 -384.919783 -384.962959  32.109 -1705.046119 -1715.421981 -1725.498520 -1585.541423
10659    gdb_10660                  COC1(CC1O)C=O       2.92183    1.744160    1.378180   2.3682   62.98 -0.2456 -0.0275  0.2181   936.5333  0.127407 -420.851128 -420.842558 -420.841614 -420.884036  30.740 -1519.417035 -1528.259264 -1537.149811 -1412.798235
10660    gdb_10661                  OCC1(CC1O)C=O       3.03698    1.619200    1.297620   4.1042   62.37 -0.2569 -0.0319  0.2250   962.1000  0.128491 -420.861518 -420.853046 -420.852102 -420.894393  30.667 -1525.936853 -1534.840578 -1543.731126 -1419.297346
10661    gdb_10662               CC(=O)C1(CC1)C#C       2.72587    2.086830    1.311190   2.0110   72.07 -0.2450 -0.0166  0.2285   936.6215  0.127590 -346.584283 -346.575811 -346.574867 -346.617216  31.265 -1625.321101 -1634.226081 -1643.116629 -1519.230037
10662    gdb_10663               CC(=O)C1(CC1)C#N       2.71993    2.121070    1.323130   1.5905   66.80 -0.2687 -0.0348  0.2339   911.6733  0.117278 -362.691388 -362.683245 -362.682301 -362.724207  29.133 -1543.926281 -1552.148532 -1560.446083 -1444.141055
10663    gdb_10664               CC(=O)C1(CN1)C#C       2.75796    2.102240    1.332250   2.2976   68.49 -0.2533 -0.0308  0.2225   913.1403  0.116439 -362.622505 -362.614223 -362.613278 -362.655191  30.161 -1500.701579 -1508.836605 -1517.133529 -1400.832894
10664    gdb_10665               CC(=O)C1(CN1)C#N       2.75300    2.137410    1.343360   2.8215   63.32 -0.2826 -0.0499  0.2327   888.6375  0.106091 -378.727723 -378.719775 -378.718831 -378.760274  28.083 -1418.122649 -1425.578084 -1433.282639 -1324.546625
10665    gdb_10666               CC(=O)C1(CO1)C#C       2.95224    1.977370    1.343190   1.9352   64.39 -0.2540 -0.0316  0.2224   905.5096  0.103124 -382.495201 -382.486843 -382.485898 -382.528233  29.727 -1433.088111 -1440.286895 -1447.990823 -1340.174109
10666    gdb_10667               CC(=O)C1(CO1)C#N       2.96850    1.998440    1.350370   5.0205   59.27 -0.2773 -0.0528  0.2244   882.3200  0.092682 -398.598165 -398.590115 -398.589171 -398.631128  27.742 -1349.094777 -1355.597653 -1362.709212 -1262.514850
10667    gdb_10668               NC(=N)C1(CO1)C#N       2.97164    2.078250    1.362660   3.9864   59.94 -0.2591 -0.0249  0.2342   862.2362  0.095586 -394.770138 -394.762619 -394.761675 -394.802002  27.582 -1296.134272 -1302.969728 -1310.081287 -1208.504523
10668    gdb_10669               C#CC1(CC1)C(=O)N       2.83959    2.105670    1.334270   2.7673   68.54 -0.2469  0.0245  0.2714   903.0607  0.117495 -362.657487 -362.649239 -362.648294 -362.689938  30.805 -1522.653099 -1530.809461 -1539.106385 -1422.636949
10669    gdb_10670               C1CC1(C#N)C(=O)N       2.82280    2.149510    1.347790   0.7408   63.25 -0.2702  0.0050  0.2752   877.6767  0.107332 -378.764338 -378.756479 -378.755535 -378.796616  28.597 -1441.098891 -1448.610174 -1456.314730 -1347.351557
10670    gdb_10671               NC(=O)C1(CN1)C#C       2.88583    2.127860    1.349860   3.2291   64.92 -0.2525  0.0072  0.2598   880.0094  0.106504 -378.696133 -378.688167 -378.687223 -378.728265  29.593 -1398.299640 -1405.743779 -1413.448335 -1304.460689
10671    gdb_10672               NC(=O)C1(CN1)C#N       2.86845    2.173040    1.363310   2.6196   59.73 -0.2805 -0.0133  0.2672   854.8996  0.096150 -394.801263 -394.793652 -394.792708 -394.833240  27.508 -1315.665490 -1322.443215 -1329.554774 -1228.106649
10672    gdb_10673               NC(=O)C1(CO1)C#C       2.95986    2.032120    1.378680   2.3895   60.51 -0.2533 -0.0012  0.2521   869.5698  0.093399 -398.569287 -398.561405 -398.560460 -398.601493  28.939 -1330.973572 -1337.581869 -1344.692801 -1243.918621
10673    gdb_10674               NC(=O)C1(CO1)C#N       2.97898    2.051030    1.388410   5.6108   55.47 -0.2762 -0.0242  0.2520   846.1578  0.083033 -414.672028 -414.664494 -414.663550 -414.704038  26.911 -1246.840303 -1252.777793 -1259.296356 -1166.039734
10674    gdb_10675               CC(=O)C1(CC1)C=O       2.49156    2.292520    1.324440   2.0220   66.67 -0.2512 -0.0286  0.2226   920.7208  0.127993 -383.763845 -383.755531 -383.754587 -383.797308  29.779 -1601.322019 -1610.325518 -1619.216066 -1495.307511
10675    gdb_10676               CC(=O)C1(CN1)C=O       2.52765    2.288270    1.354960   1.7206   63.07 -0.2610 -0.0406  0.2204   895.5352  0.116723 -399.803825 -399.795630 -399.794686 -399.836850  28.846 -1477.805658 -1485.994650 -1494.292202 -1377.893675
10676    gdb_10677               CC(=O)C1(CO1)C=O       2.54306    2.317010    1.331140   1.6486   59.32 -0.2591 -0.0551  0.2040   887.6272  0.103397 -419.674608 -419.666407 -419.665463 -419.708499  28.364 -1408.991766 -1416.288441 -1423.992996 -1316.360770
10677    gdb_10678               C1CC1(C=O)C(=O)N       2.60844    2.314370    1.353620   1.7548   63.16 -0.2529 -0.0354  0.2176   884.3023  0.118417 -399.841964 -399.834217 -399.833273 -399.874102  28.748 -1501.738224 -1510.208340 -1518.505892 -1401.269640
10678    gdb_10679               NC(=O)C1(CN1)C=O       2.66876    2.323450    1.372620   1.3408   59.47 -0.2658 -0.0455  0.2203   860.0802  0.107345 -415.881743 -415.874201 -415.873256 -415.913592  27.691 -1378.095733 -1385.805308 -1393.509236 -1283.823173
10679    gdb_10680               NC(=O)C1(CO1)C=O       2.66561    2.343430    1.358490   2.3684   55.97 -0.2600 -0.0594  0.2006   851.5920  0.093947 -435.752053 -435.744472 -435.743527 -435.784193  27.307 -1308.985029 -1315.781579 -1322.892511 -1221.632639
10680    gdb_10681                CC(C)C1(CC1)C#C       2.30279    1.869120    1.486330   0.6781   80.86 -0.2402  0.0549  0.2951  1004.9679  0.174743 -311.833819 -311.824636 -311.823692 -311.866902  35.005 -1917.897800 -1929.911460 -1941.173991 -1785.414962
10681    gdb_10682                CC(C)C1(CC1)C#N       2.34171    1.869630    1.503270   4.0484   75.48 -0.2834  0.0362  0.3196   980.4090  0.164460 -327.942798 -327.933931 -327.932986 -327.975846  32.871 -1837.678932 -1849.001704 -1859.670612 -1711.551505
10682    gdb_10683                CC(C)C1(CN1)C#C       2.74520    1.804810    1.329850   2.0110   77.33 -0.2424  0.0430  0.2854  1004.2524  0.163585 -327.868229 -327.859264 -327.858320 -327.901272  33.968 -1790.886213 -1802.147490 -1812.817025 -1664.755649
10683    gdb_10684                CC(C)C1(CN1)C#N       2.74993    1.832580    1.336650   5.0145   71.95 -0.2705  0.0235  0.2940   979.1211  0.153223 -343.975819 -343.967155 -343.966211 -344.008876  31.919 -1709.795735 -1720.356712 -1730.433251 -1590.051330
10684    gdb_10685                CC(C)C1(CO1)C#C       2.83433    1.826220    1.339190   1.6644   73.67 -0.2606  0.0267  0.2873   982.4492  0.150813 -347.752626 -347.743748 -347.742804 -347.785664  33.202 -1730.615229 -1741.042546 -1751.119085 -1611.219091
10685    gdb_10686                CC(C)C1(CO1)C#N       2.83520    1.850020    1.348000   3.8706   68.46 -0.2973  0.0052  0.3025   957.8777  0.140529 -363.858140 -363.849599 -363.848655 -363.891067  31.133 -1648.222042 -1657.971649 -1667.455193 -1535.133625
10686    gdb_10687                CC(N)C1(CN1)C#N       2.82161    1.888900    1.340650   5.5392   68.65 -0.2641  0.0261  0.2902   946.9437  0.142793 -360.024718 -360.016241 -360.015296 -360.057380  31.284 -1591.876126 -1601.665267 -1611.148183 -1478.261229
10687    gdb_10688                CC(N)C1(CO1)C#N       2.86526    1.917660    1.346560   3.7971   65.12 -0.2576  0.0039  0.2615   928.8814  0.129713 -379.904434 -379.896040 -379.895096 -379.937074  30.658 -1528.667772 -1537.620443 -1546.510991 -1421.776634
10688    gdb_10689                CC(O)C1(CC1)C#C       2.33095    1.935680    1.501230   1.3206   73.95 -0.2500  0.0421  0.2921   957.6639  0.151173 -347.760302 -347.751349 -347.750405 -347.793329  33.751 -1735.431988 -1745.812242 -1755.888781 -1616.028948
10689    gdb_10690                CC(O)C1(CC1)C#N       2.37712    1.923950    1.512890   3.2556   68.59 -0.2798  0.0247  0.3046   935.7366  0.140938 -363.868076 -363.859449 -363.858505 -363.901079  31.608 -1654.456971 -1664.152613 -1673.636156 -1541.416245
10690    gdb_10691                CC(O)C1(CN1)C#C       2.83532    1.903940    1.332800   2.7014   70.43 -0.2405  0.0391  0.2796   950.2089  0.140025 -363.798313 -363.789515 -363.788571 -363.831183  32.780 -1610.680061 -1620.268399 -1629.751942 -1497.555876
10691    gdb_10692                CC(O)C1(CN1)C#N       2.38757    1.965350    1.517810   4.0336   65.10 -0.2777  0.0149  0.2926   914.0241  0.129549 -379.904114 -379.895642 -379.894698 -379.937079  30.687 -1528.466969 -1537.370695 -1546.261242 -1421.779772
10692    gdb_10693                CC(O)C1(CO1)C#C       2.90166    1.913320    1.339770   1.2576   66.69 -0.2627  0.0164  0.2791   931.2122  0.127583 -383.682115 -383.673657 -383.672713 -383.714692  31.653 -1550.035709 -1558.948847 -1567.839394 -1443.465228
10693    gdb_10694                CC(O)C1(CO1)C#N       2.90250    1.927810    1.351170   2.5612   61.62 -0.2900 -0.0049  0.2851   907.7086  0.117070 -399.786396 -399.778215 -399.777271 -399.818886  29.745 -1466.868803 -1475.066581 -1483.364133 -1366.621103
10694    gdb_10695                CN(C)C1(CC1)C#N       2.39603    1.998580    1.564860   3.5202   72.78 -0.2367  0.0314  0.2680   933.3600  0.152934 -343.973198 -343.964543 -343.963599 -344.005913  31.868 -1708.151034 -1718.717658 -1728.794198 -1588.192021
10695    gdb_10696                CC(C)C1(CC1)C=O       2.77449    1.561790    1.420190   2.8065   75.25 -0.2459 -0.0210  0.2249  1026.6079  0.175027 -349.013648 -349.004539 -349.003595 -349.047062  33.637 -1894.066263 -1906.125731 -1917.388262 -1761.535107
10696    gdb_10697                CC(C)C1(CN1)C=O       2.44175    1.955790    1.383970   2.9488   71.64 -0.2460 -0.0228  0.2232   981.4509  0.163988 -365.052393 -365.043584 -365.042639 -365.085441  32.622 -1769.774928 -1781.133468 -1791.802376 -1643.391478
10697    gdb_10698                CC(C)C1(CO1)C=O       2.51020    1.958550    1.391250   2.1400   68.25 -0.2564 -0.0362  0.2202   962.9929  0.151094 -384.934697 -384.925944 -384.924999 -384.967832  31.908 -1708.190567 -1718.695695 -1728.771607 -1588.599274
10698    gdb_10699                CC(O)C1(CC1)C=O       2.48165    1.937470    1.544610   3.1497   68.66 -0.2561 -0.0291  0.2270   929.3235  0.152100 -384.944222 -384.935707 -384.934763 -384.976802  31.878 -1714.167590 -1724.822066 -1734.898605 -1594.228030
10699    gdb_10700                CC(O)C1(CN1)C=O       2.55225    2.077070    1.370690   2.6488   65.00 -0.2474 -0.0250  0.2224   928.5134  0.140476 -400.981988 -400.973376 -400.972432 -401.014849  31.414 -1589.261924 -1598.966351 -1608.449894 -1475.876068
10700    gdb_10701                CC(O)C1(CO1)C=O       2.60670    2.051650    1.376840   1.6090   61.22 -0.2612 -0.0436  0.2176   913.7533  0.127694 -420.862608 -420.854197 -420.853252 -420.895400  30.528 -1526.620838 -1535.562841 -1544.452761 -1419.929248
10701    gdb_10702                CN(C)C1(CC1)C=O       2.39831    2.029460    1.585420   2.3250   72.71 -0.2060 -0.0174  0.1887   935.3129  0.163422 -365.046096 -365.037233 -365.036289 -365.078906  32.712 -1765.823504 -1777.148159 -1787.817694 -1639.290706
10702    gdb_10703                CC(=O)C1(CC1)CO       2.40286    2.096130    1.338270   2.1609   68.26 -0.2427 -0.0114  0.2312   963.5241  0.152159 -384.947342 -384.938645 -384.937700 -384.980491  32.164 -1716.125418 -1726.665687 -1736.741599 -1596.542911
10703    gdb_10704                CC(=O)C1(CO)CN1       2.42105    2.119800    1.389420   1.7717   64.74 -0.2566 -0.0250  0.2316   933.0787  0.141273 -400.991468 -400.982971 -400.982027 -401.024513  30.944 -1595.210709 -1604.987299 -1614.470843 -1481.940315
10704    gdb_10705                CC(=O)C1(CO)CO1       2.55959    1.935070    1.448520   3.0922   60.83 -0.2496 -0.0262  0.2233   921.3400  0.127594 -420.866487 -420.857760 -420.856816 -420.900225  30.713 -1529.054945 -1537.798656 -1546.689203 -1422.956979
10705    gdb_10706                CCC1(CC1)C(=O)C       2.38561    1.966380    1.337970   2.7366   75.32 -0.2397 -0.0083  0.2314  1018.7465  0.175167 -349.022759 -349.013627 -349.012683 -349.056446  33.733 -1899.783498 -1911.828533 -1923.091064 -1767.423652
10706    gdb_10707                CCC1(CC1)C(=O)N       2.47420    2.027850    1.343490   3.3860   71.70 -0.2431  0.0317  0.2748   984.1510  0.164935 -365.094746 -365.085834 -365.084890 -365.128074  33.324 -1796.351817 -1807.645724 -1818.315259 -1670.144069
10707    gdb_10708                CCC1(CN1)C(C)=O       2.47228    1.975430    1.370980   2.4939   71.57 -0.2360 -0.0128  0.2232   991.0900  0.163687 -365.064381 -365.055257 -365.054312 -365.098289  32.957 -1777.297506 -1788.458381 -1799.127289 -1651.453713
10708    gdb_10709                CCC1(CN1)C(N)=O       2.45344    2.046840    1.420490   2.8384   67.89 -0.2364  0.0282  0.2646   951.1726  0.153961 -381.139892 -381.131245 -381.130301 -381.173008  32.098 -1676.077167 -1686.648183 -1696.724723 -1556.113761
10709    gdb_10710                CCC1(CO1)C(C)=O       2.48618    1.982390    1.405100   1.6875   67.93 -0.2457 -0.0235  0.2222   968.2949  0.150722 -384.946701 -384.937614 -384.936669 -384.980694  32.308 -1715.723185 -1726.018725 -1736.094637 -1596.670295
10710    gdb_10711                CCC1(CO1)C(N)=O       2.48248    2.052540    1.446620   2.0971   64.18 -0.2459  0.0169  0.2627   930.3439  0.140958 -401.021636 -401.012991 -401.012047 -401.054905  31.542 -1614.141401 -1623.825120 -1633.308663 -1501.011568
10711    gdb_10712        C[NH2+]C1(CC1)C([O-])=O       2.64794    2.030110    1.388270   5.2213   64.21 -0.2436  0.0206  0.2642   930.4790  0.142231 -401.016356 -401.008199 -401.007254 -401.049076  30.113 -1610.828153 -1620.818096 -1630.301012 -1497.353818
10712    gdb_10713                CC(=O)C1(CC1)OC       2.54361    2.081360    1.388530   2.3408   68.76 -0.2359 -0.0129  0.2230   952.9332  0.150762 -384.938132 -384.929123 -384.928179 -384.971807  32.355 -1710.346061 -1720.690546 -1730.767086 -1591.093623
10713    gdb_10714                COC1(CC1)C(=O)N       2.61569    2.129280    1.421030   2.8396   64.91 -0.2380  0.0284  0.2663   915.7846  0.141196 -401.012143 -401.003659 -401.002714 -401.044836  31.498 -1608.184458 -1617.969206 -1627.452122 -1494.693180
10714    gdb_10715                C1CC1(CO)C(=O)N       2.55029    2.156490    1.347360   4.6717   64.62 -0.2496  0.0165  0.2661   928.1670  0.141766 -401.019714 -401.011076 -401.010131 -401.053123  31.584 -1612.935328 -1622.623440 -1632.106356 -1499.893347
10715    gdb_10716                NC(=O)C1(CO)CN1       2.58007    2.179360    1.362420   1.7009   61.20 -0.2495  0.0135  0.2630   902.8706  0.131676 -417.065275 -417.057281 -417.056337 -417.097728  29.844 -1492.921095 -1502.124142 -1511.014689 -1385.656589
10716    gdb_10717                NC(=O)C1(CO)CO1       2.65570    2.163610    1.368570   2.6404   57.48 -0.2455  0.0081  0.2535   886.9490  0.118488 -436.940248 -436.932282 -436.931338 -436.972746  29.340 -1426.736465 -1435.068530 -1443.366081 -1326.237761
10717    gdb_10718        [NH3+]CC1(CC1)C([O-])=O       2.53918    2.188510    1.359490   6.1164   64.49 -0.2502  0.0287  0.2789   923.1943  0.143464 -401.025499 -401.017714 -401.016770 -401.057573  29.475 -1616.565468 -1626.788845 -1636.272388 -1502.685762
10718    gdb_10719        [NH3+]CC1(CN1)C([O-])=O       2.55669    2.213880    1.370530   7.1217   61.09 -0.2478  0.0191  0.2669   903.2446  0.131892 -417.059326 -417.051637 -417.050693 -417.091370  28.739 -1489.188044 -1498.582481 -1507.473028 -1381.666886
10719    gdb_10720        [NH3+]CC1(CO1)C([O-])=O       2.60495    2.240710    1.388180   5.9502   57.37 -0.2529  0.0041  0.2570   881.1365  0.119138 -436.942907 -436.935289 -436.934344 -436.975053  27.945 -1428.405012 -1436.955449 -1445.252373 -1327.685425
10720    gdb_10721                 CC(C)C1(CC1)CO       2.38723    1.688180    1.378270   1.2830   77.78 -0.2614  0.0742  0.3355  1065.3301  0.198783 -350.191466 -350.181844 -350.180900 -350.225415  36.152 -2005.306038 -2018.820700 -2031.269223 -1859.739638
10721    gdb_10722                 CC(C)C1(CO)CN1       3.19866    1.495110    1.255970   3.0043   73.76 -0.2428  0.0609  0.3037  1070.2851  0.188421 -366.238501 -366.229444 -366.228500 -366.271707  34.456 -1886.216753 -1899.196777 -1911.052304 -1746.561487
10722    gdb_10723                 CC(C)C1(CO)CO1       3.27898    1.513040    1.274100   1.9715   70.11 -0.2598  0.0803  0.3401  1047.4446  0.175519 -386.122311 -386.113276 -386.112332 -386.155634  33.898 -1825.577421 -1837.682697 -1848.945228 -1692.733138
10723    gdb_10724                 CC(O)C1(CO)CC1       2.42009    1.810460    1.341520   1.5201   70.43 -0.2591  0.0669  0.3260  1015.9340  0.175484 -386.121876 -386.112578 -386.111634 -386.155698  34.806 -1825.304454 -1837.244696 -1848.507227 -1692.773298
10724    gdb_10725                 CC(O)C1(CO)CN1       2.55249    1.708450    1.388800   3.0327   66.84 -0.2473  0.0632  0.3105   996.4561  0.164757 -402.163570 -402.154560 -402.153616 -402.196966  33.565 -1702.863643 -1714.095427 -1724.764962 -1576.442543
10725    gdb_10726                 CC(O)C1(CO)CO1       3.31399    1.612660    1.248320   0.6060   63.13 -0.2648  0.0690  0.3338   996.7652  0.152328 -422.050940 -422.042303 -422.041359 -422.083855  32.401 -1644.458243 -1655.035535 -1665.112074 -1524.472875
10726    gdb_10727                 CCC1(CC1)C(C)C       2.63860    1.462100    1.326940   0.1594   84.62 -0.2610  0.0855  0.3465  1144.8625  0.222002 -314.269834 -314.259812 -314.258868 -314.305713  37.561 -2190.815897 -2205.857287 -2219.491803 -2033.345651
10727    gdb_10728                 CCC1(CC1)C(C)O       2.40567    1.770950    1.319270   1.4305   77.50 -0.2620  0.0704  0.3325  1068.7747  0.198730 -350.197942 -350.188377 -350.187433 -350.231797  36.231 -2009.369787 -2022.920216 -2035.368740 -1863.744401
10728    gdb_10729                 CCC1(CN1)C(C)O       2.75301    1.502450    1.339450   2.2500   74.00 -0.2379  0.0739  0.3119  1075.3414  0.187503 -366.238549 -366.228994 -366.228049 -366.272572  35.429 -1886.246873 -1898.914398 -1910.769298 -1747.104283
10729    gdb_10730                 CCC1(CO1)C(C)C       2.78000    1.474310    1.349460   1.6884   77.41 -0.2571  0.0846  0.3417  1101.2700  0.198166 -350.198522 -350.188821 -350.187877 -350.232806  35.897 -2009.733742 -2023.198830 -2035.647354 -1864.377557
10730    gdb_10731                 CCC1(CO1)C(C)O       2.83508    1.506570    1.349270   1.4551   70.32 -0.2527  0.0708  0.3236  1054.8795  0.174744 -386.123158 -386.113706 -386.112761 -386.157187  34.679 -1826.108921 -1837.952526 -1849.214430 -1693.707659
10731    gdb_10732                 CC(C)C1(CC1)OC       2.94902    1.640680    1.280010   0.8609   77.85 -0.2291  0.0839  0.3130  1077.3045  0.197901 -350.182074 -350.172437 -350.171493 -350.216218  36.053 -1999.412474 -2012.917723 -2025.366246 -1853.968438
10732    gdb_10733                 COC1(CC1)C(C)O       2.57925    1.824890    1.382830   0.4245   70.78 -0.2421  0.0704  0.3125  1003.2558  0.174441 -386.113725 -386.104285 -386.103341 -386.147431  34.882 -1820.189628 -1832.040763 -1843.303295 -1687.585682
10733    gdb_10734                CC(C)(C#C)C1CC1       2.88476    1.612300    1.381300   0.5832   80.29 -0.2555  0.0616  0.3170  1023.9549  0.174629 -311.825712 -311.816495 -311.815551 -311.859115  35.132 -1912.810584 -1924.802909 -1936.065440 -1780.528550
10734    gdb_10735                CC(C)(C#C)C1CO1       2.48265    1.901970    1.544700   1.7947   72.91 -0.2569  0.0529  0.3098   942.9924  0.150583 -347.750596 -347.741627 -347.740682 -347.783579  33.364 -1729.341385 -1739.711599 -1749.787511 -1609.910735
10735    gdb_10736                CC(C)(C#C)N1CC1       2.44749    1.981230    1.614340   0.6887   77.25 -0.2359  0.0458  0.2817   936.9569  0.162630 -327.865186 -327.856178 -327.855234 -327.897975  34.203 -1788.976703 -1800.210997 -1810.880532 -1662.686752
10736    gdb_10737                CC(C)(C#N)C1CC1       2.89479    1.627890    1.394910   3.9979   74.99 -0.2972  0.0435  0.3407   998.0993  0.164430 -327.935289 -327.926417 -327.925473 -327.968515  33.032 -1832.966967 -1844.286602 -1854.956137 -1706.951237
10737    gdb_10738                CC(C)(C#N)C1CN1       2.49328    1.903950    1.571140   3.3287   71.16 -0.2553  0.0272  0.2826   931.6938  0.153140 -343.978179 -343.969439 -343.968494 -344.011034  32.066 -1711.276656 -1721.789942 -1731.865854 -1591.405495
10738    gdb_10739                CC(C)(C#N)C1CO1       2.52594    1.913140    1.569310   4.2259   67.75 -0.2803  0.0338  0.3141   916.9467  0.140321 -363.858962 -363.850318 -363.849373 -363.891834  31.305 -1648.737854 -1658.422828 -1667.905744 -1535.614924
10739    gdb_10740                CC(C)(C#N)N1CC1       2.48276    1.993580    1.640740   2.6870   72.08 -0.2552  0.0284  0.2835   911.4720  0.152330 -343.973739 -343.965034 -343.964090 -344.006384  32.212 -1708.490516 -1719.025765 -1729.102305 -1588.487578
10740    gdb_10741                CC(N)(C#N)C1CC1       2.94731    1.658180    1.406120   4.5297   71.61 -0.2643  0.0309  0.2952   972.1078  0.153337 -343.978596 -343.969894 -343.968950 -344.011443  32.662 -1711.538328 -1722.075459 -1732.151998 -1591.662146
10741    gdb_10742                CC(N)(C#N)C1CN1       2.52794    1.930060    1.575600   2.4886   68.01 -0.2579  0.0202  0.2781   907.9181  0.142315 -360.022822 -360.014268 -360.013324 -360.055466  31.573 -1590.686369 -1600.427192 -1609.910735 -1477.060177
10742    gdb_10743                CC(N)(C#N)C1CO1       2.55869    1.939170    1.575290   3.3436   64.49 -0.2758  0.0256  0.3014   893.0991  0.129444 -379.903489 -379.894993 -379.894048 -379.936208  30.849 -1528.074776 -1536.963441 -1545.853361 -1421.233211
10743    gdb_10744                CC(O)(C#C)C1CC1       3.03780    1.657840    1.402070   1.1045   73.45 -0.2637  0.0352  0.2989   975.3184  0.150923 -347.755019 -347.746074 -347.745130 -347.787954  33.905 -1732.116858 -1742.502132 -1752.578671 -1612.656087
10744    gdb_10745                CC(O)(C#C)C1CN1       3.12486    1.675240    1.424230   2.4789   69.91 -0.2405  0.0278  0.2683   946.6280  0.139683 -363.795883 -363.786974 -363.786030 -363.828892  32.982 -1609.155214 -1618.673898 -1628.157442 -1496.118253
10745    gdb_10746                CC(O)(C#C)C1CO1       2.53458    1.939420    1.546790   1.6770   65.83 -0.2602  0.0290  0.2892   902.6967  0.126851 -383.675448 -383.666711 -383.665767 -383.708315  32.173 -1545.852106 -1554.590169 -1563.480717 -1439.463603
10746    gdb_10747                CC(O)(C#N)C1CC1       3.05786    1.664390    1.411350   3.1510   68.33 -0.2990  0.0160  0.3150   951.9988  0.140504 -363.862205 -363.853582 -363.852638 -363.895024  31.901 -1650.772866 -1660.471018 -1669.954561 -1537.616678
10747    gdb_10748                CC(O)(C#N)C1CN1       3.16177    1.676440    1.432690   4.1863   64.85 -0.2558  0.0092  0.2650   924.1071  0.129425 -379.901616 -379.893142 -379.892198 -379.934312  30.876 -1526.899452 -1535.801922 -1544.692470 -1420.043454
10748    gdb_10749                CC(O)(C#N)C1CO1       2.57779    1.956180    1.573300   3.4158   60.88 -0.2849  0.0094  0.2943   876.1090  0.116496 -399.781626 -399.773239 -399.772294 -399.814320  30.138 -1463.875586 -1471.944096 -1480.241020 -1363.755897
10749    gdb_10750                CC(C)(C=O)C1CC1       3.14480    1.476170    1.359660   2.6352   75.03 -0.2422 -0.0169  0.2252  1031.5601  0.174707 -349.005947 -348.996734 -348.995789 -349.039874  33.876 -1889.233816 -1901.228023 -1912.489927 -1757.024572
10750    gdb_10751                CC(C)(C=O)C1CO1       2.70695    1.736810    1.501290   2.2149   67.55 -0.2475 -0.0259  0.2216   947.7809  0.150399 -384.929651 -384.920570 -384.919625 -384.963531  32.300 -1705.024157 -1715.323462 -1725.399374 -1585.900358
10751    gdb_10752                CC(C)(C=O)N1CC1       2.50260    1.981270    1.637910   1.6656   72.19 -0.2177 -0.0261  0.1916   923.2488  0.162647 -365.040025 -365.031067 -365.030122 -365.073113  33.043 -1762.013897 -1773.278938 -1783.947846 -1635.655547
10752    gdb_10753                CC(O)(C=O)C1CC1       2.80108    1.709300    1.443910   1.3771   68.00 -0.2467 -0.0315  0.2152   960.2911  0.150788 -384.934519 -384.925574 -384.924630 -384.968117  32.708 -1708.078870 -1718.463517 -1728.540056 -1588.778114
10753    gdb_10754                CC(O)(C=O)C1CN1       2.89623    1.689670    1.462710   2.3861   64.48 -0.2494 -0.0430  0.2063   936.4683  0.139534 -400.972731 -400.963867 -400.962923 -401.006284  31.798 -1583.453073 -1592.999367 -1602.482911 -1470.501453
10754    gdb_10755                CC(O)(C=O)C1CO1       3.00780    1.707150    1.458270   3.8882   60.83 -0.2522 -0.0299  0.2223   917.6512  0.126521 -420.853956 -420.845090 -420.844146 -420.887693  31.218 -1521.191630 -1529.848117 -1538.738664 -1415.093036
10755    gdb_10756                 CC(C)(CO)C1CC1       3.35227    1.361850    1.265450   1.3477   77.59 -0.2629  0.0741  0.3370  1098.8445  0.198478 -350.191069 -350.181388 -350.180444 -350.224931  36.447 -2005.056917 -2018.534556 -2030.983079 -1859.435924
10756    gdb_10757                 CC(C)(CO)C1CO1       3.40702    1.400920    1.298730   0.9430   70.55 -0.2636  0.0701  0.3337  1045.1355  0.174732 -386.115697 -386.106306 -386.105362 -386.149222  34.613 -1821.427076 -1833.308959 -1844.571491 -1688.709550
10757    gdb_10758                 CC(C)(CO)N1CC1       3.38012    1.426320    1.321640   1.0815   74.44 -0.2276  0.0677  0.2953  1051.5050  0.186510 -366.226904 -366.217401 -366.216457 -366.260705  35.591 -1878.939531 -1891.639686 -1903.495213 -1739.657633
10758    gdb_10759                 CC(O)(CO)C1CC1       3.59465    1.351910    1.279140   2.4770   70.32 -0.2550  0.0664  0.3214  1058.5483  0.175486 -386.124409 -386.115242 -386.114298 -386.157769  34.803 -1826.893935 -1838.916380 -1850.178911 -1694.072870
10759    gdb_10760                 CC(O)(CO)C1CN1       3.58053    1.451820    1.324770   2.5114   67.04 -0.2368  0.0554  0.2921  1008.0842  0.164392 -402.167829 -402.158825 -402.157880 -402.200869  33.723 -1705.536204 -1716.771753 -1727.440661 -1578.891710
10760    gdb_10761                 CC(O)(CO)C1CO1       3.64001    1.454700    1.331480   2.3298   63.35 -0.2571  0.0731  0.3302   988.1969  0.152061 -422.051917 -422.043324 -422.042380 -422.084603  32.292 -1645.071319 -1655.676221 -1665.752761 -1524.942251
10761    gdb_10762                 CCC(C)(C)C1CC1       3.26976    1.333300    1.239810   0.0982   84.67 -0.2697  0.0800  0.3497  1162.4258  0.221935 -314.267175 -314.257260 -314.256316 -314.301557  37.682 -2189.147350 -2204.255884 -2217.890400 -2030.737723
10762    gdb_10763                 CCC(C)(C)C1CO1       3.27635    1.383490    1.273890   1.6293   77.63 -0.2607  0.0782  0.3388  1106.3560  0.198227 -350.191924 -350.182334 -350.181390 -350.225751  35.842 -2005.593438 -2019.128179 -2031.576703 -1859.950481
10763    gdb_10764                 CCC(C)(O)C1CC1       3.52719    1.325710    1.260720   1.3754   77.75 -0.2564  0.0729  0.3293  1119.1490  0.198245 -350.197275 -350.187589 -350.186645 -350.231282  36.575 -2008.951238 -2022.425739 -2034.874263 -1863.421233
10764    gdb_10765                 CCC(C)(O)C1CN1       3.47308    1.414030    1.292650   2.8369   74.16 -0.2342  0.0593  0.2935  1073.2247  0.187117 -366.242115 -366.232523 -366.231579 -366.275966  35.607 -1888.484570 -1901.128877 -1912.984404 -1749.234048
10765    gdb_10766                 CCC(C)(O)C1CO1       3.53545    1.431400    1.304670   1.5179   70.62 -0.2612  0.0812  0.3424  1049.4484  0.174758 -386.126993 -386.117797 -386.116853 -386.160374  34.325 -1828.515418 -1840.519665 -1851.782197 -1695.707531
10766    gdb_10767                 CC(C)(C1CC1)OC       3.36094    1.413880    1.316500   1.0249   78.18 -0.2447  0.0819  0.3266  1088.9773  0.197657 -350.184708 -350.174949 -350.174005 -350.219088  36.273 -2001.065333 -2014.494025 -2026.942549 -1855.769389
10767    gdb_10768                 COC(C)(C)C1CN1       2.81817    1.627160    1.484200   2.6495   74.42 -0.2341  0.0770  0.3110  1011.6347  0.187005 -366.230217 -366.220706 -366.219762 -366.264174  35.040 -1881.018468 -1893.713603 -1905.569130 -1741.834462
10768    gdb_10769                 COC(C)(C)C1CO1       2.86215    1.621930    1.478240   2.1894   71.04 -0.2520  0.0785  0.3305   999.3565  0.173995 -386.109050 -386.099625 -386.098681 -386.142884  34.354 -1817.256024 -1829.116571 -1840.379103 -1684.732398
10769    gdb_10770                CC1C(C)C(=O)C1C       2.55779    1.987730    1.341630   2.7454   74.93 -0.2319 -0.0113  0.2205  1004.5983  0.175141 -349.026836 -349.017643 -349.016698 -349.060385  33.564 -1902.341852 -1914.348609 -1925.610513 -1769.895410
10770    gdb_10771                CC1C(C)C(=O)C1O       2.74037    1.976620    1.418820   2.2959   67.63 -0.2465 -0.0233  0.2232   936.5481  0.151825 -384.950640 -384.941754 -384.940810 -384.983764  32.187 -1718.194943 -1728.616613 -1738.693152 -1598.596748
10771    gdb_10772                CC1C(C)C(=O)N1C       2.45181    2.164130    1.279410   3.6756   73.33 -0.2367  0.0403  0.2770  1002.7795  0.164423 -365.098380 -365.089244 -365.088300 -365.132025  32.410 -1798.632184 -1809.785529 -1820.455065 -1672.623357
10772    gdb_10773                CC1C(O)C(=O)C1O       2.89550    1.993970    1.495790   1.0931   60.52 -0.2578 -0.0365  0.2213   870.1778  0.128507 -420.873592 -420.865094 -420.864149 -420.906263  30.717 -1533.513397 -1542.400807 -1551.290727 -1426.745878
10773    gdb_10774                CC1C(O)C(=O)N1C       2.53698    2.200660    1.320890   2.7848   66.15 -0.2451  0.0243  0.2694   944.7902  0.140712 -401.020452 -401.011437 -401.010493 -401.054121  31.252 -1613.398430 -1622.849971 -1632.333514 -1500.519601
10774    gdb_10775                CC1C(O)C(C)C1=O       2.61818    2.060820    1.375320   3.3394   68.34 -0.2343 -0.0142  0.2201   952.5417  0.151616 -384.952738 -384.943815 -384.942870 -384.986065  32.257 -1719.511457 -1729.909909 -1739.985821 -1600.040646
10775    gdb_10776                CC1C(O)C(O)C1=O       2.82423    2.063460    1.460080   1.6674   60.86 -0.2531 -0.0323  0.2208   882.6342  0.128678 -420.877629 -420.869297 -420.868353 -420.910231  30.317 -1536.046651 -1545.038227 -1553.928775 -1429.235834
10776    gdb_10777                CC1N(C)C(C)C1=O       2.52487    2.075470    1.428490   2.5512   71.84 -0.2128 -0.0205  0.1923   957.3305  0.163078 -365.057996 -365.048877 -365.047933 -365.091336  32.880 -1773.290861 -1784.454873 -1795.124409 -1647.090643
10777    gdb_10778                OC1C(O)C(=O)C1O       2.76815    2.122870    1.520720   1.3847   53.78 -0.2391 -0.0554  0.1836   830.1286  0.104334 -456.787942 -456.779364 -456.778420 -456.821687  29.774 -1343.434018 -1350.493494 -1358.198050 -1250.455382
10778    gdb_10779                 CC1C(C)C(C)C1C       2.47935    1.854500    1.402270   0.1352   84.15 -0.2694  0.0700  0.3394  1060.8972  0.222769 -314.273009 -314.263404 -314.262460 -314.306211  36.952 -2192.808238 -2208.111300 -2221.745815 -2033.658150
10779    gdb_10780                 CC1C(C)C(O)C1C       2.51210    1.897000    1.432510   1.4889   76.70 -0.2484  0.0578  0.3062  1007.5602  0.199355 -350.200581 -350.191183 -350.190239 -350.233706  35.717 -2011.025783 -2024.681006 -2037.129530 -1864.942315
10780    gdb_10781                 CC1C(C)C(O)C1O       2.69165    1.926370    1.509060   1.3103   70.10 -0.2442  0.0509  0.2951   944.6466  0.176048 -386.130568 -386.121486 -386.120542 -386.163616  34.086 -1830.758763 -1842.834546 -1854.097077 -1697.741915
10781    gdb_10782                 CC1C(O)C(C)C1O       2.52812    1.957010    1.460480   1.0806   69.35 -0.2526  0.0425  0.2951   955.0850  0.175648 -386.126909 -386.117623 -386.116679 -386.160143  34.611 -1828.462707 -1840.410478 -1851.673010 -1695.562576
10782    gdb_10783                 CC1C(O)C(O)C1O       3.02577    1.901420    1.611390   1.1289   63.11 -0.2579  0.0576  0.3155   878.2557  0.153768 -422.062272 -422.054178 -422.053234 -422.094166  31.310 -1651.569175 -1662.487204 -1672.563744 -1530.943120
10783    gdb_10784                 OC1C(O)C(O)C1O       2.46742    2.467290    1.661400   0.9866   55.27 -0.2715  0.0377  0.3092   811.2825  0.131624 -457.994151 -457.987127 -457.986182 -458.025407  27.943 -1472.489402 -1482.301132 -1491.191052 -1364.577934
10784    gdb_10785       [NH2+]=C1O[CH-]C(=O)C=C1       5.74998    1.568660    1.233670   7.5515   70.68 -0.1784 -0.0673  0.1111   902.9711  0.096036 -398.608669 -398.601876 -398.600932 -398.639405  26.008 -1355.686131 -1362.977786 -1370.089345 -1267.708742
10785    gdb_10786                C1CC(=O)C=CC1=O       4.76246    1.588510    1.229760   0.0809   65.88 -0.2581 -0.0958  0.1622   914.1856  0.107986 -382.594929 -382.588144 -382.587200 -382.626251  25.167 -1495.668329 -1503.854184 -1511.558739 -1401.681286
10786    gdb_10787                 N=C1CCC(=O)CO1       4.70644    1.589260    1.260850   0.6759   62.72 -0.2527 -0.0342  0.2186   918.8046  0.119665 -399.833762 -399.826693 -399.825749 -399.865534  26.219 -1496.591395 -1505.486962 -1513.784514 -1395.893143
10787    gdb_10788                 N=C1CNC(=O)CO1       4.87188    1.623060    1.284560   1.6989   59.78 -0.2539  0.0086  0.2625   892.4977  0.109157 -415.899815 -415.892838 -415.891894 -415.931386  25.539 -1389.436075 -1397.500194 -1405.204749 -1294.989068
10788    gdb_10789                 N=C1COC(=N)CO1       4.86669    1.663590    1.280150   0.0009   61.35 -0.2706 -0.0063  0.2643   894.0696  0.108488 -415.865893 -415.858722 -415.857778 -415.898429  25.358 -1368.149715 -1376.092096 -1383.796652 -1274.308254
10789    gdb_10790                 N=C1COC(=O)CN1       4.89280    1.621950    1.287120   3.8376   59.89 -0.2432 -0.0005  0.2428   892.3801  0.108862 -415.895981 -415.888909 -415.887965 -415.927636  25.802 -1387.030206 -1395.034711 -1402.739266 -1292.635910
10790    gdb_10791                 N=C1COC(=O)CO1       4.89137    1.669350    1.328940   2.6499   56.09 -0.2742 -0.0133  0.2610   860.6129  0.096639 -435.771117 -435.764451 -435.763506 -435.802335  24.235 -1320.947861 -1328.318581 -1335.429513 -1233.016907
10791    gdb_10792                 N=C1OCC(=O)CO1       5.17616    1.644710    1.308990   1.7445   56.02 -0.2576 -0.0491  0.2085   864.6132  0.095775 -435.755845 -435.749073 -435.748129 -435.787381  24.545 -1311.364543 -1318.668748 -1325.780307 -1223.633137
10792    gdb_10793                 C1CC(=O)CCC1=O       4.13764    1.592210    1.247660   0.0007   64.70 -0.2504 -0.0345  0.2159   940.9640  0.131106 -383.795287 -383.787978 -383.787034 -383.827385  26.991 -1621.052157 -1630.686303 -1639.576851 -1514.181100
10793    gdb_10794                 C1CC(=O)NCC1=O       4.67508    1.551070    1.222250   1.1314   61.56 -0.2492 -0.0319  0.2173   931.8585  0.120163 -399.863324 -399.856147 -399.855203 -399.895338  26.410 -1515.141816 -1523.969612 -1532.267164 -1414.595421
10794    gdb_10795                 C1CC(=O)OCC1=O       4.75128    1.585410    1.258200   2.0589   57.65 -0.2631 -0.0404  0.2227   901.3196  0.107362 -419.734106 -419.727153 -419.726209 -419.765828  25.354 -1446.327296 -1454.407102 -1462.111658 -1352.335233
10795    gdb_10796               C1C(=O)NCC(=O)N1       4.91403    1.571990    1.221510   0.7881   58.89 -0.2499  0.0141  0.2640   913.8824  0.109682 -415.930102 -415.922965 -415.922021 -415.962164  25.680 -1408.441440 -1416.405157 -1424.109713 -1314.302540
10796    gdb_10797               C1C(=O)CNC(=O)N1       4.96959    1.584760    1.247030   1.0247   58.02 -0.2470 -0.0351  0.2119   900.8022  0.109304 -415.920465 -415.913470 -415.912525 -415.952118  25.687 -1402.394136 -1410.446959 -1418.150887 -1307.998585
10797    gdb_10798               C1C(=O)COC(=O)N1       5.08041    1.612680    1.273570   2.5961   54.55 -0.2621 -0.0457  0.2164   875.0924  0.096543 -435.791971 -435.785149 -435.784205 -435.823577  24.574 -1334.033933 -1341.306763 -1348.418322 -1246.346453
10798    gdb_10799               C1C(=O)OCC(=O)N1       4.96625    1.612620    1.268340   2.5666   54.89 -0.2638 -0.0064  0.2574   879.4385  0.096820 -435.799938 -435.793039 -435.792095 -435.831605  24.662 -1339.033297 -1346.257809 -1353.369368 -1251.384095
10799    gdb_10800               C1C(=O)OCC(=O)O1       4.99918    1.656990    1.312930   2.2540   51.11 -0.2894 -0.0204  0.2690   847.2695  0.084261 -455.670184 -455.663593 -455.662649 -455.701448  23.404 -1269.882433 -1276.411664 -1282.930228 -1188.717909
10800    gdb_10801               C1C(=O)COC(=O)O1       5.22506    1.640050    1.302190   2.3749   51.04 -0.2731 -0.0561  0.2170   849.0184  0.083641 -455.661402 -455.654740 -455.653796 -455.692943  23.548 -1264.371649 -1270.856327 -1277.374891 -1183.380945
10801    gdb_10802                 CC1=CCC(=N)OC1       4.72595    1.512360    1.200460   3.5102   72.55 -0.2472  0.0118  0.2589  1005.7081  0.142756 -363.887757 -363.879931 -363.878987 -363.920521  28.595 -1666.806976 -1677.005252 -1686.488796 -1553.616275
10802    gdb_10803                 CC1=CCC(=O)CC1       4.33687    1.478430    1.179320   2.9530   74.39 -0.2336 -0.0105  0.2231  1032.9140  0.154105 -347.850619 -347.842826 -347.841882 -347.882829  29.382 -1792.106718 -1803.214882 -1813.291422 -1672.191003
10803    gdb_10804                 CC1=CCC(=O)NC1       4.82890    1.467050    1.148910   3.9593   71.54 -0.2369  0.0174  0.2543  1025.0809  0.143385 -363.919572 -363.911752 -363.910808 -363.952127  28.711 -1686.771175 -1696.973216 -1706.456760 -1573.449325
10804    gdb_10805                 CC1=CCC(=O)OC1       4.88245    1.496570    1.170220   4.5181   67.80 -0.2555  0.0083  0.2638   998.3994  0.130348 -383.790371 -383.782539 -383.781594 -383.824766  27.745 -1617.967323 -1627.273282 -1636.163202 -1512.537653
10805    gdb_10806                 CC1=CNC(=O)CC1       4.86867    1.472780    1.172800   3.2985   72.69 -0.2090  0.0008  0.2098  1012.6748  0.143690 -363.924897 -363.917307 -363.916362 -363.956664  28.741 -1690.112660 -1700.459029 -1709.941945 -1576.296333
10806    gdb_10807                 CC1=CNC(=O)NC1       5.13883    1.504980    1.182460   3.5039   68.89 -0.2042  0.0175  0.2218   987.1215  0.132313 -379.984371 -379.976516 -379.975572 -380.017127  28.509 -1578.828959 -1588.119857 -1597.010405 -1472.010612
10807    gdb_10808                 CC1=CNC(=O)OC1       5.25743    1.529950    1.218210   4.6334   65.10 -0.2198  0.0038  0.2236   956.1229  0.119915 -399.855790 -399.848363 -399.847419 -399.887684  27.063 -1510.414163 -1519.085082 -1527.382634 -1409.792467
10808    gdb_10809                 CC1=NCC(=O)CO1       4.95365    1.558070    1.220150   1.9110   62.96 -0.2353 -0.0321  0.2033   952.1371  0.118127 -399.832735 -399.825007 -399.824062 -399.865927  27.200 -1495.946943 -1504.428982 -1512.725906 -1396.139754
10809    gdb_10810                 NC1=NCC(=N)OC1       4.84098    1.609150    1.284130   4.3067   65.16 -0.2426  0.0108  0.2533   917.4212  0.121062 -395.999990 -395.992828 -395.991884 -396.031432  27.068 -1440.025851 -1448.862433 -1457.159984 -1338.760331
10810    gdb_10811               C1C(=O)COC(=N1)N       5.01613    1.601640    1.251940   3.1012   59.31 -0.2296 -0.0257  0.2039   906.6794  0.107887 -415.890466 -415.883130 -415.882186 -415.922737  26.751 -1383.569494 -1391.408336 -1399.112892 -1289.561743
10811    gdb_10812               C1C(=O)OCC(=N1)N       4.95753    1.598610    1.269290   4.7743   60.03 -0.2414  0.0054  0.2469   903.3883  0.108766 -415.901652 -415.894590 -415.893646 -415.933128  26.222 -1390.588809 -1398.599589 -1406.304145 -1296.082189
10812    gdb_10813                 CC1CCC(=O)C=C1       4.51034    1.471490    1.177430   3.7253   75.27 -0.2349 -0.0471  0.1878  1027.8905  0.154870 -347.851370 -347.843824 -347.842880 -347.883136  28.926 -1792.577977 -1803.841136 -1813.917676 -1672.383649
10813    gdb_10814                 CC1CNC(=O)C=C1       4.87811    1.494440    1.190840   4.2592   71.28 -0.2386 -0.0317  0.2069   999.3232  0.144147 -363.915627 -363.908196 -363.907252 -363.947203  28.297 -1684.295652 -1694.741794 -1704.225338 -1570.359470
10814    gdb_10815                 CC1COC(=O)C=C1       4.97711    1.525540    1.218220   4.9899   67.62 -0.2622 -0.0461  0.2161   970.2162  0.131475 -383.789518 -383.782269 -383.781324 -383.821021  27.157 -1617.432058 -1627.103854 -1635.993774 -1510.187632
10815    gdb_10816                 CC1NCC(=O)C=C1       4.66164    1.520900    1.212470   3.9720   72.39 -0.2262 -0.0485  0.1777   990.1462  0.143356 -363.887402 -363.879980 -363.879036 -363.919019  28.309 -1666.584210 -1677.036000 -1686.519544 -1552.673757
10816    gdb_10817                 CC1OCC(=O)C=C1       4.74371    1.554480    1.237350   3.4645   68.62 -0.2344 -0.0567  0.1777   961.9331  0.130496 -383.766683 -383.759332 -383.758388 -383.798334  27.543 -1603.102890 -1612.710680 -1621.601228 -1495.951336
10817    gdb_10818                 CN1CCC(=O)C=C1       4.95177    1.496490    1.192720   5.4520   75.03 -0.2090 -0.0256  0.1834   995.7891  0.143798 -363.899792 -363.892270 -363.891326 -363.931566  28.044 -1674.359047 -1684.748086 -1694.231629 -1560.547112
10818    gdb_10819                 OC1CCC(=O)C=C1       4.63762    1.484570    1.183690   3.5598   67.76 -0.2402 -0.0529  0.1873   975.1101  0.131162 -383.773041 -383.765688 -383.764744 -383.804680  27.831 -1607.092592 -1616.699127 -1625.589675 -1499.933508
10819    gdb_10820                 OC1CNC(=O)C=C1       3.96766    1.705990    1.416090   2.6486   63.68 -0.2488 -0.0444  0.2045   875.2959  0.121032 -399.839284 -399.832205 -399.831261 -399.870583  26.810 -1500.056499 -1508.945792 -1517.243343 -1399.061436
10820    gdb_10821                 OC1COC(=N)C=C1       5.02452    1.547570    1.229170   3.1972   66.34 -0.2536 -0.0370  0.2166   935.6733  0.120019 -399.810565 -399.803355 -399.802411 -399.842026  26.981 -1482.035068 -1490.842157 -1499.139709 -1381.141661
10821    gdb_10822                 OC1COC(=O)C=C1       5.08077    1.544250    1.229160   4.8041   60.17 -0.2676 -0.0521  0.2155   916.7670  0.107684 -419.709410 -419.702300 -419.701356 -419.740849  26.129 -1430.830334 -1438.811621 -1446.516177 -1336.660686
10822    gdb_10823                  CC1CCC(=N)OC1       4.42808    1.477680    1.178700   3.2934   73.22 -0.2532  0.0230  0.2762  1042.3081  0.167251 -365.092711 -365.084902 -365.083958 -365.124786  29.722 -1795.074836 -1807.060885 -1817.730421 -1668.080819
10823    gdb_10824                  CC1CCC(=O)CC1       4.03441    1.442450    1.162960   3.0407   74.98 -0.2330 -0.0098  0.2232  1070.2836  0.178250 -349.054685 -349.046724 -349.045780 -349.086888  30.646 -1919.817350 -1932.597198 -1943.859730 -1786.526281
10824    gdb_10825                  CC1CCC(=O)CN1       4.14351    1.479110    1.188360   2.6437   71.82 -0.2110 -0.0146  0.1965  1036.5229  0.166873 -365.091446 -365.083563 -365.082619 -365.123626  30.117 -1794.281037 -1806.220651 -1816.890186 -1667.352909
10825    gdb_10826                  CC1CCC(=O)CO1       4.34477    1.498680    1.192110   2.9697   68.39 -0.2306 -0.0202  0.2104  1015.7092  0.153885 -384.971179 -384.963394 -384.962450 -385.003293  29.321 -1731.083350 -1742.195907 -1752.272447 -1610.851371
10826    gdb_10827                  CC1CCC(=O)NC1       4.47763    1.434760    1.143590   3.9390   71.94 -0.2337  0.0336  0.2673  1056.7934  0.167706 -365.122420 -365.114531 -365.113586 -365.154608  29.943 -1813.717501 -1825.653349 -1836.322257 -1686.794393
10827    gdb_10828                  CC1CCC(=O)OC1       4.53298    1.462630    1.164790   4.5842   68.11 -0.2567  0.0140  0.2707  1029.7701  0.154878 -384.993988 -384.986232 -384.985288 -385.026180  28.933 -1745.396203 -1756.526958 -1766.603497 -1625.213169
10828    gdb_10829                  CC1CNC(=O)CN1       4.58900    1.474350    1.172520   3.8663   68.44 -0.2145  0.0325  0.2470  1021.0999  0.156350 -381.160015 -381.152220 -381.151276 -381.192108  29.420 -1688.704530 -1699.810184 -1709.886724 -1568.099183
10829    gdb_10830                  CC1CNC(=O)CO1       4.70417    1.514110    1.200710   3.7952   65.30 -0.2350  0.0290  0.2640   989.9224  0.143465 -401.040432 -401.032766 -401.031822 -401.072391  28.575 -1625.936060 -1636.234110 -1645.717654 -1511.984191
10830    gdb_10831                  CC1CNC(=O)NC1       4.72038    1.471640    1.171950   4.2963   68.35 -0.2342  0.0585  0.2927  1020.9900  0.156589 -381.181698 -381.173780 -381.172836 -381.213898  29.615 -1702.310808 -1713.339278 -1723.415818 -1581.772604
10831    gdb_10832                  CC1CNC(=O)OC1       4.80337    1.497950    1.198970   5.3840   64.82 -0.2497  0.0564  0.3060   992.9949  0.144031 -401.055753 -401.048042 -401.047098 -401.087968  28.317 -1635.550125 -1645.819938 -1655.303481 -1521.758898
10832    gdb_10833                  CC1COC(=N)CN1       4.57281    1.511680    1.202330   3.0901   69.94 -0.2291  0.0205  0.2496  1009.8008  0.155917 -381.130061 -381.122355 -381.121411 -381.162063  29.134 -1669.908126 -1681.069628 -1691.146168 -1549.245675
10833    gdb_10834                  CC1COC(=N)CO1       4.72233    1.545840    1.224430   3.0788   66.66 -0.2541  0.0183  0.2725   981.9621  0.143034 -401.010189 -401.002588 -401.001644 -401.042135  28.311 -1606.958305 -1617.297143 -1626.780687 -1492.998278
10834    gdb_10835                  CC1COC(=N)OC1       4.86937    1.520540    1.213330   4.9856   66.58 -0.2427  0.0442  0.2868   989.5754  0.143254 -401.018032 -401.010336 -401.009392 -401.050376  28.187 -1611.879858 -1622.159083 -1631.642627 -1498.169580
10835    gdb_10836                  CC1COC(=O)CN1       4.64703    1.501930    1.193810   4.1299   64.67 -0.2276  0.0125  0.2401   994.7511  0.143511 -401.031409 -401.023749 -401.022805 -401.063509  28.376 -1620.274046 -1630.575861 -1640.059405 -1506.410656
10836    gdb_10837                  CC1COC(=O)CO1       4.75850    1.542490    1.223000   3.9208   61.54 -0.2530  0.0081  0.2611   963.8380  0.130676 -420.911743 -420.904221 -420.903277 -420.943704  27.488 -1557.453493 -1566.953351 -1575.843899 -1450.240442
10837    gdb_10838                  CC1COC(=O)OC1       4.89874    1.520110    1.217890   5.9449   61.43 -0.2778  0.0412  0.3191   969.2532  0.131307 -420.926725 -420.919205 -420.918261 -420.958908  27.085 -1566.854832 -1576.355946 -1585.246494 -1459.781089
10838    gdb_10839                  CC1OCC(=O)CO1       4.63991    1.569930    1.232910   2.1722   61.27 -0.2377 -0.0317  0.2060   956.9103  0.129657 -420.893566 -420.885974 -420.885029 -420.925646  27.848 -1546.047262 -1555.503195 -1564.393115 -1438.908885
10839    gdb_10840                  CN1CCC(=O)CC1       4.31590    1.495200    1.200050   2.9239   72.47 -0.2242 -0.0122  0.2120  1025.0312  0.166703 -365.086728 -365.078945 -365.078001 -365.118765  29.544 -1791.320449 -1803.322814 -1813.992350 -1664.302588
10840    gdb_10841                  OC1CCC(=N)OC1       4.51853    1.494410    1.189360   2.9911   65.91 -0.2574  0.0180  0.2754   987.1504  0.143734 -401.014988 -401.007449 -401.006505 -401.046824  28.516 -1609.969721 -1620.347465 -1629.831008 -1495.940668
10841    gdb_10842                  C1CC(=O)CCC1O       4.12485    1.457770    1.170610   3.0273   67.72 -0.2378 -0.0147  0.2230  1015.5699  0.154720 -384.978506 -384.970801 -384.969857 -385.010494  29.449 -1735.681109 -1746.843866 -1756.920406 -1615.370063
10842    gdb_10843                  OC1CCC(=O)NC1       4.57424    1.449990    1.152840   3.6400   64.75 -0.2386  0.0288  0.2673  1001.2598  0.144187 -401.045262 -401.037648 -401.036704 -401.077203  28.741 -1628.966928 -1639.297609 -1648.781153 -1515.003764
10843    gdb_10844                  OC1CCC(=O)OC1       4.62930    1.478490    1.174300   3.8270   60.92 -0.2623  0.0085  0.2707   974.7775  0.131330 -420.916010 -420.908518 -420.907574 -420.947987  27.732 -1560.131074 -1569.649758 -1578.540305 -1452.928064
10844    gdb_10845                C1C(CNC(=O)N1)O       4.82586    1.488860    1.182430   3.8102   61.16 -0.2385  0.0532  0.2916   965.6100  0.133012 -417.103899 -417.096210 -417.095266 -417.135940  28.471 -1517.158002 -1526.552439 -1535.442987 -1409.634963
10845    gdb_10846                  OC1CNC(=O)OC1       4.91773    1.515470    1.210050   4.4922   57.63 -0.2542  0.0469  0.3011   937.8883  0.120544 -436.976984 -436.969554 -436.968610 -437.008932  27.096 -1449.788636 -1458.457045 -1466.754597 -1348.944802
10846    gdb_10847                  OC1COC(=N)OC1       4.96667    1.540670    1.225730   4.2241   59.27 -0.2491  0.0372  0.2863   934.4661  0.119655 -436.938365 -436.930899 -436.929955 -436.970538  27.031 -1425.554866 -1434.200685 -1442.498236 -1324.852222
10847    gdb_10848                C1C(COC(=O)O1)O       5.00911    1.538540    1.228270   5.3976   54.28 -0.2832  0.0340  0.3172   915.1103  0.107617 -456.846550 -456.839222 -456.838278 -456.878726  25.965 -1380.211066 -1388.054928 -1395.759484 -1286.247868
10848    gdb_10849                  CC1=CCC(O)CC1       4.47939    1.361750    1.098500   1.2660   77.49 -0.2306  0.0311  0.2617  1110.8757  0.177836 -349.031285 -349.023064 -349.022120 -349.063445  31.788 -1905.133639 -1917.750335 -1929.012867 -1771.815587
10849    gdb_10850                  CC1=NCC(O)CO1       4.89116    1.466610    1.182200   2.3441   66.07 -0.2416  0.0300  0.2716  1006.9863  0.142545 -401.017444 -401.009452 -401.008508 -401.049659  29.388 -1611.510883 -1621.604365 -1631.087909 -1497.719656
10850    gdb_10851                  CC1CC=C(C)CO1       4.60284    1.421480    1.143360   1.1151   78.07 -0.2333  0.0291  0.2624  1098.2106  0.177065 -349.026545 -349.018238 -349.017294 -349.058838  31.598 -1902.159247 -1914.721977 -1925.984508 -1768.924653
10851    gdb_10852                  CC1CCC(C)=CC1       4.38454    1.347330    1.089370   0.2280   84.84 -0.2251  0.0364  0.2615  1168.7612  0.201230 -313.106753 -313.098250 -313.097306 -313.139166  33.027 -2088.823721 -2103.041193 -2115.489716 -1942.549491
10852    gdb_10853                  CC1COC(C)=NC1       4.77360    1.452380    1.173410   1.8158   73.19 -0.2370  0.0342  0.2712  1061.7405  0.166097 -365.095604 -365.087359 -365.086415 -365.128041  30.552 -1796.890219 -1808.602675 -1819.272210 -1670.123361
10853    gdb_10854                  CC1CCC(C)C=C1       3.54229    1.496130    1.284150   0.2260   84.00 -0.2357  0.0293  0.2649  1080.8522  0.201789 -313.099568 -313.091249 -313.090305 -313.131874  32.673 -2084.315069 -2098.648002 -2111.096526 -1937.973695
10854    gdb_10855                  CC1CCC(O)C=C1       3.63071    1.517170    1.297360   1.7837   76.61 -0.2471  0.0125  0.2597  1028.1549  0.178359 -349.025245 -349.017182 -349.016238 -349.057370  31.442 -1901.343485 -1914.059327 -1925.321859 -1768.003470
10855    gdb_10856                  CC1COC(C)C=C1       3.51484    1.630440    1.419820   1.0534   77.25 -0.2423  0.0216  0.2639   992.7909  0.177617 -349.020521 -349.012430 -349.011486 -349.052658  31.176 -1898.379132 -1911.077404 -1922.339936 -1765.046648
10856    gdb_10857                  CC1OCC(O)C=C1       3.64411    1.652690    1.427730   1.9411   69.75 -0.2425  0.0076  0.2501   943.6622  0.154329 -384.945728 -384.937972 -384.937028 -384.977622  29.771 -1715.112619 -1726.243374 -1736.319913 -1594.742587
10857    gdb_10858                  OC1CCC(O)C=C1       3.71535    1.533880    1.305960   2.0729   69.19 -0.2535  0.0055  0.2590   976.1202  0.154760 -384.947619 -384.939777 -384.938833 -384.979578  30.291 -1716.299238 -1727.376027 -1737.452567 -1595.969995
10858    gdb_10859                   CC1CCC(C)CC1       3.26176    1.485230    1.276150   0.1274   84.49 -0.2846  0.0778  0.3624  1114.3283  0.225510 -314.307247 -314.298665 -314.297720 -314.339568  34.196 -2214.292891 -2230.237895 -2243.871783 -2054.589968
10859    gdb_10860                   CC1CCC(C)OC1       3.36074    1.584690    1.363530   1.1788   77.93 -0.2412  0.0812  0.3224  1040.1699  0.201467 -350.229903 -350.221544 -350.220600 -350.262108  32.665 -2029.425602 -2043.732807 -2056.181331 -1882.764826
10860    gdb_10861                   CC1CCC(O)CC1       3.33303    1.516360    1.297910   1.6558   77.28 -0.2556  0.0623  0.3179  1058.8825  0.201857 -350.234151 -350.225739 -350.224795 -350.266382  33.106 -2032.091260 -2046.365207 -2058.813731 -1885.446799
10861    gdb_10862                   CC1CCC(O)CO1       3.40230    1.649980    1.413650   1.8827   70.69 -0.2452  0.0762  0.3215   975.9177  0.178446 -386.157319 -386.149427 -386.148483 -386.189090  31.052 -1847.545256 -1860.367775 -1871.630306 -1713.727079
10862    gdb_10863                   CC1COC(C)CO1       3.50524    1.644530    1.418360   0.1834   71.07 -0.2314  0.0894  0.3208   982.5417  0.177483 -386.147848 -386.139700 -386.138755 -386.179937  31.234 -1841.602118 -1854.263995 -1865.525899 -1707.983489
10863    gdb_10864                   CC1COC(C)OC1       3.49699    1.679240    1.449790   1.5127   70.96 -0.2539  0.0841  0.3380   971.5919  0.177641 -386.157495 -386.149411 -386.148467 -386.189515  30.971 -1847.655697 -1860.357735 -1871.620266 -1713.993770
10864    gdb_10865                   CC1OCC(O)CO1       3.58840    1.727380    1.480880   1.9016   63.79 -0.2472  0.0832  0.3303   916.2598  0.154334 -422.084142 -422.076414 -422.075470 -422.115837  29.589 -1665.292797 -1676.440494 -1686.517034 -1544.541867
10865    gdb_10866                   OC1CCC(O)CC1       3.38724    1.538200    1.313260   1.9067   70.12 -0.2588  0.0625  0.3213  1003.3329  0.178439 -386.158969 -386.150837 -386.149893 -386.190968  31.862 -1848.580646 -1861.252562 -1872.515094 -1714.905541
10866    gdb_10867                CC12CC(C1O)C2=O       3.09686    2.022020    1.596790   2.7636   65.19 -0.2346  0.0059  0.2405   845.8651  0.129616 -383.707113 -383.699513 -383.698568 -383.738632  28.760 -1565.722179 -1575.173719 -1584.063639 -1458.487793
10867    gdb_10868                CC12NC(C1O)C2=O       3.22139    2.019430    1.588640   1.5102   62.18 -0.2422 -0.0098  0.2325   828.1734  0.118443 -399.746404 -399.739107 -399.738163 -399.777710  27.605 -1441.773464 -1450.525959 -1458.823511 -1340.782793
10868    gdb_10869                CC12OC(C1O)C2=O       3.28095    2.025850    1.601570   1.5288   58.35 -0.2519 -0.0254  0.2265   812.2905  0.105067 -419.618876 -419.611554 -419.610610 -419.650264  27.296 -1374.019434 -1381.867689 -1389.572245 -1279.817783
10869    gdb_10870                CC1C2CC1(C)C2=O       2.98614    1.961060    1.573030   3.1064   72.53 -0.2326  0.0150  0.2476   900.5926  0.153080 -347.781039 -347.773087 -347.772142 -347.812951  30.075 -1748.444642 -1759.453032 -1769.528944 -1628.341929
10870    gdb_10871                CC1C2CC1(O)C2=O       3.11966    1.968600    1.603580   1.8471   65.11 -0.2402  0.0058  0.2460   854.8803  0.129296 -383.706223 -383.698384 -383.697440 -383.738272  28.997 -1565.163696 -1574.465262 -1583.355809 -1458.261890
10871    gdb_10872                CC1C2NC1(C)C2=O       3.16570    1.964740    1.558960   2.0056   69.64 -0.2409  0.0065  0.2473   880.9878  0.141600 -363.819442 -363.811631 -363.810687 -363.851199  29.320 -1623.938699 -1634.146388 -1643.629931 -1510.116096
10872    gdb_10873                CC1C2OC1(C)C2=O       3.22856    1.973340    1.571170   2.9374   65.65 -0.2498 -0.0066  0.2433   864.1484  0.128250 -383.694150 -383.686334 -383.685390 -383.725959  28.992 -1557.587780 -1566.903778 -1575.794326 -1450.535372
10873    gdb_10874                CN1C2CC1(C)C2=O       2.39643    2.253100    2.059570   2.0304   69.93 -0.2414  0.0073  0.2486   823.6131  0.140842 -363.813540 -363.805696 -363.804752 -363.845276  29.443 -1620.235141 -1630.422122 -1639.905665 -1506.399360
10874    gdb_10875                OC1C2CC1(O)C2=O       3.24094    2.029550    1.625190   2.0155   57.81 -0.2416 -0.0029  0.2387   801.1298  0.105789 -419.630430 -419.622983 -419.622039 -419.661990  27.684 -1381.269673 -1389.039490 -1396.744045 -1287.175954
10875    gdb_10876                 CC12CC(C1O)C2O       2.71157    1.995240    1.714360   1.9379   68.23 -0.2485  0.0777  0.3262   872.6908  0.153015 -384.889004 -384.880941 -384.879997 -384.920715  31.185 -1679.517798 -1690.455908 -1700.532447 -1559.032933
10876    gdb_10877                 CC12NC(C1O)C2O       2.77499    2.010700    1.710500   3.0238   64.79 -0.2463  0.0669  0.3132   853.4265  0.141969 -400.930583 -400.922917 -400.921973 -400.961996  29.819 -1557.004824 -1567.302874 -1576.786417 -1442.710334
10877    gdb_10878                 CC12OC(C1O)C2O       2.83888    2.020670    1.712040   2.1756   60.90 -0.2495  0.0555  0.3050   837.2250  0.128878 -420.808386 -420.800726 -420.799782 -420.839820  29.464 -1492.596045 -1502.009307 -1510.899855 -1385.052298
10878    gdb_10879                 CC1C2CC1(C)C2C       2.59921    1.872550    1.624430   0.2259   82.97 -0.2812  0.0950  0.3762   985.0538  0.199874 -313.032184 -313.023528 -313.022584 -313.064525  33.703 -2042.031003 -2056.152465 -2068.600989 -1895.711592
10879    gdb_10880                 CC1C2CC1(C)C2O       2.62966    1.916350    1.654580   1.5660   75.30 -0.2466  0.0736  0.3202   933.1446  0.176303 -348.960266 -348.951875 -348.950930 -348.992354  32.518 -1860.568578 -1873.078597 -1884.340501 -1727.205345
10880    gdb_10881                 CC1C2CC1(O)C2C       2.69432    1.879770    1.661920   1.1881   75.54 -0.2510  0.0808  0.3318   938.4747  0.176417 -348.959951 -348.951556 -348.950612 -348.992111  32.500 -1860.370912 -1872.878422 -1884.140953 -1727.052860
10881    gdb_10882                 CC1C2CC1(O)C2O       2.70935    1.933930    1.682130   1.5220   67.74 -0.2420  0.0646  0.3066   887.9962  0.152908 -384.887143 -384.879057 -384.878112 -384.918978  31.257 -1678.350004 -1689.273681 -1699.349593 -1557.942950
10882    gdb_10883                 CC1C2OC1(C)C2C       2.75229    1.903610    1.624360   1.8714   75.54 -0.2301  0.0917  0.3217   946.5479  0.175240 -348.952326 -348.943814 -348.942870 -348.984544  32.644 -1855.586156 -1868.020247 -1879.282778 -1722.304500
10883    gdb_10884                 CC1C2OC1(C)C2O       2.76797    1.968010    1.681800   1.5392   68.34 -0.2344  0.0678  0.3022   889.8210  0.151796 -384.879902 -384.871709 -384.870765 -384.911788  31.317 -1673.806211 -1684.662745 -1694.739284 -1553.431160
10884    gdb_10885                 CC1N2CC1(O)C2C       2.68708    1.958830    1.673670   1.5344   72.23 -0.2370  0.0737  0.3106   913.8118  0.164745 -364.989659 -364.981314 -364.980370 -365.021902  31.775 -1730.408778 -1742.058483 -1752.728018 -1603.520183
10885    gdb_10886                 CN1C2CC1(C)C2O       2.38434    2.121490    2.037250   1.8747   72.82 -0.1961  0.0735  0.2696   860.9751  0.164042 -364.982941 -364.974605 -364.973660 -365.014947  31.978 -1726.193173 -1737.848525 -1748.517433 -1599.155858
10886    gdb_10887                 OC1C2CC1(O)C2O       2.73638    2.005650    1.741930   2.1270   60.36 -0.2385  0.0643  0.3028   831.8930  0.129445 -420.814678 -420.806911 -420.805967 -420.846157  30.001 -1496.544332 -1505.890451 -1514.780998 -1389.028822
10887    gdb_10888                CC12CC1C(=O)C2O       3.04917    1.938240    1.536530   2.3914   65.75 -0.2303 -0.0152  0.2151   875.1540  0.129129 -383.730241 -383.722363 -383.721419 -383.762235  29.262 -1580.235207 -1589.512300 -1598.402847 -1473.298888
10888    gdb_10889                CC12CN1C(=N)C2O       3.08599    2.029510    1.545730   4.5451   66.73 -0.2448  0.0010  0.2458   865.3176  0.129805 -379.876088 -379.868269 -379.867325 -379.907937  29.201 -1510.880402 -1520.193891 -1529.084438 -1403.492904
10889    gdb_10890                CC12CN1C(=O)C2O       3.07752    2.042550    1.568810   2.9617   61.41 -0.2392 -0.0179  0.2213   843.6081  0.117387 -399.776583 -399.768770 -399.767826 -399.808557  28.487 -1460.711058 -1469.139759 -1477.437310 -1360.139563
10890    gdb_10891                CC12NC1C(=O)C2O       3.13036    1.948950    1.539510   4.5842   61.94 -0.2280 -0.0270  0.2010   855.7856  0.117993 -399.765832 -399.758299 -399.757355 -399.797520  28.161 -1453.964708 -1462.569112 -1470.866663 -1353.213746
10891    gdb_10892                CC12OC1C(=O)C2O       3.22444    1.972070    1.533290   3.3734   58.15 -0.2353 -0.0390  0.1963   838.8629  0.105079 -419.647004 -419.639506 -419.638562 -419.678729  27.543 -1391.670007 -1399.407821 -1407.112376 -1297.679827
10892    gdb_10893                CC1C(=O)C2CC12C       2.89743    1.925520    1.502050   3.4055   72.68 -0.2330 -0.0062  0.2268   924.6913  0.152695 -347.807222 -347.799133 -347.798189 -347.839326  30.501 -1764.874710 -1775.797132 -1785.873671 -1644.892479
10893    gdb_10894                CC1C(=O)C2CC12O       2.96264    1.968250    1.510960   3.8886   65.73 -0.2336 -0.0089  0.2246   877.2992  0.128692 -383.727563 -383.719591 -383.718646 -383.759669  29.569 -1578.554738 -1587.772845 -1596.662765 -1471.688700
10894    gdb_10895                CC1C(=O)C2NC12C       3.01274    1.936550    1.508490   3.9533   69.23 -0.2307 -0.0150  0.2157   902.8934  0.141018 -363.842594 -363.834611 -363.833667 -363.874631  29.833 -1638.466787 -1648.566544 -1658.050088 -1524.819887
10895    gdb_10896                CC1C(=O)C2OC12C       3.10386    1.957020    1.509250   3.2038   65.25 -0.2382 -0.0263  0.2119   884.0201  0.128200 -383.725714 -383.717794 -383.716850 -383.757763  29.141 -1577.394474 -1586.645211 -1595.535759 -1470.492668
10896    gdb_10897                CC1C(=O)N2CC12C       2.94237    2.026070    1.534100   4.1132   68.27 -0.2413 -0.0080  0.2333   892.3261  0.141065 -363.855516 -363.847526 -363.846582 -363.887554  29.659 -1646.575458 -1656.670823 -1666.154367 -1532.929186
10897    gdb_10898                CN1C(=O)C2CC12C       3.10547    2.030900    1.535920   3.8764   69.47 -0.2314  0.0163  0.2477   883.9343  0.141356 -363.863348 -363.855316 -363.854371 -363.895477  29.531 -1651.490109 -1661.559118 -1671.042034 -1537.900940
10898    gdb_10899                OC1C(=O)C2CC12O       3.12665    1.976910    1.541400   2.4929   58.33 -0.2350 -0.0201  0.2148   828.7955  0.105260 -419.650838 -419.643173 -419.642228 -419.682656  28.209 -1394.075877 -1401.708896 -1409.412824 -1300.144055
10899    gdb_10900                CC12CC1C(O)C2=O       3.18593    2.026870    1.433790   2.0698   65.56 -0.2284 -0.0147  0.2136   883.3348  0.129200 -383.730281 -383.722327 -383.721382 -383.762424  29.257 -1580.260307 -1589.489710 -1598.379630 -1473.417487
10900    gdb_10901                CC12NC1C(O)C2=O       3.21314    2.059000    1.445910   4.4493   61.75 -0.2268 -0.0252  0.2016   862.2687  0.117907 -399.766208 -399.758576 -399.757632 -399.798066  28.227 -1454.200652 -1462.742932 -1471.040483 -1353.556366
10901    gdb_10902                CC12OC1C(O)C2=O       3.33475    2.020850    1.445630   2.5216   58.27 -0.2381 -0.0346  0.2035   852.0818  0.104301 -419.643987 -419.636053 -419.635109 -419.676334  28.060 -1389.776813 -1397.241032 -1404.945588 -1296.176943
10902    gdb_10903                CC1C2CC2(C)C1=O       3.15701    1.962730    1.405590   3.0313   72.75 -0.2319 -0.0059  0.2260   937.7235  0.152685 -347.807436 -347.799221 -347.798277 -347.839750  30.549 -1765.008997 -1775.852353 -1785.928892 -1645.158543
10903    gdb_10904                CC1C2CC2(O)C1=O       3.17203    2.053150    1.421120   2.4976   65.98 -0.2396 -0.0120  0.2276   884.0736  0.129276 -383.729480 -383.721687 -383.720742 -383.761431  29.189 -1579.757673 -1589.088104 -1597.978024 -1472.794371
10904    gdb_10905                CC1C2NC2(C)C1=O       3.19741    2.000860    1.420310   3.5934   69.32 -0.2298 -0.0133  0.2165   914.8578  0.141007 -363.843143 -363.835050 -363.834106 -363.875354  29.882 -1638.811290 -1648.842021 -1658.325564 -1525.273576
10905    gdb_10906                CC1C2OC2(C)C1=O       3.25525    2.013650    1.432540   2.7236   65.45 -0.2371 -0.0244  0.2127   896.4736  0.128219 -383.726727 -383.718713 -383.717769 -383.758920  29.171 -1578.030140 -1587.221892 -1596.112440 -1471.218696
10906    gdb_10907                CC1N2CC2(C)C1=O       3.15784    2.046050    1.437060   1.9279   69.37 -0.2367 -0.0193  0.2174   907.1040  0.140846 -363.845891 -363.837796 -363.836852 -363.878117  29.766 -1640.535684 -1650.565161 -1660.048704 -1527.007383
10907    gdb_10908                CN1C2CC2(C)C1=O       3.33399    1.980250    1.452460   3.4597   69.76 -0.2304  0.0164  0.2468   906.1174  0.141456 -363.861611 -363.853504 -363.852560 -363.893882  29.505 -1650.400126 -1660.422072 -1669.905615 -1536.900063
10908    gdb_10909                CN1C2CC2(O)C1=O       3.39093    2.025490    1.462090   3.1567   62.32 -0.2283  0.0036  0.2319   857.1607  0.117936 -399.780443 -399.772767 -399.771823 -399.812211  28.207 -1463.133242 -1471.647912 -1479.945464 -1362.432481
10909    gdb_10910                OC1C2CC2(O)C1=O       3.20273    2.134300    1.455290   1.4670   59.16 -0.2362 -0.0172  0.2190   828.0523  0.105862 -419.652561 -419.645106 -419.644161 -419.684198  27.811 -1395.157075 -1402.921871 -1410.625799 -1301.111674
10910    gdb_10911                 CC12CC1C(O)C2O       3.24143    1.911660    1.523600   2.2670   67.02 -0.2512  0.0641  0.3153   892.2542  0.153189 -384.911701 -384.903592 -384.902647 -384.943657  31.130 -1693.760370 -1704.669614 -1714.745526 -1573.429244
10911    gdb_10912                 CC12NC1C(O)C2O       3.28590    1.936010    1.535390   3.7074   63.75 -0.2326  0.0622  0.2948   872.1845  0.141880 -400.953420 -400.945440 -400.944496 -400.985599  30.250 -1571.335247 -1581.436259 -1590.919803 -1457.521429
10912    gdb_10913                 CC12OC1C(O)C2O       3.33617    2.018270    1.556310   2.3122   59.97 -0.2493  0.0667  0.3161   845.6243  0.129195 -420.837124 -420.829447 -420.828503 -420.868708  29.198 -1510.629399 -1520.031993 -1528.922541 -1403.179777
10913    gdb_10914               CC1C(O)C2(C)CN12       3.15133    1.927360    1.520310   1.8355   71.33 -0.2254  0.0644  0.2898   920.9001  0.164274 -365.022767 -365.014192 -365.013247 -365.055195  32.248 -1751.184346 -1762.689724 -1773.358632 -1624.411841
10914    gdb_10915                 CC1C(O)C2CC12C       3.05284    1.885440    1.474120   1.4262   74.77 -0.2428  0.0710  0.3137   948.9713  0.176242 -348.982479 -348.973916 -348.972971 -349.014784  32.870 -1874.507435 -1886.909523 -1898.171427 -1741.280372
10915    gdb_10916                 CC1C(O)C2CC12O       3.07876    1.929540    1.493100   1.4779   67.28 -0.2445  0.0658  0.3102   898.8793  0.152496 -384.904852 -384.896526 -384.895582 -384.936962  31.803 -1689.462561 -1700.235635 -1710.312175 -1569.228072
10916    gdb_10917                 CC1C(O)C2NC12C       3.12196    1.940790    1.501270   2.8444   71.01 -0.2318  0.0713  0.3031   918.4061  0.165158 -365.027475 -365.019204 -365.018260 -365.059626  31.679 -1754.138659 -1765.834799 -1776.504334 -1627.192333
10917    gdb_10918                 CC1C(O)C2OC12C       3.19490    1.954950    1.511660   2.1689   67.16 -0.2457  0.0776  0.3234   899.7832  0.152206 -384.911816 -384.903568 -384.902624 -384.944012  31.130 -1693.832534 -1704.654554 -1714.731093 -1573.652010
10918    gdb_10919                 CC1C2CC2(C)C1C       2.98682    1.831130    1.438990   0.3112   81.79 -0.2410  0.0834  0.3244  1004.9109  0.199632 -313.055257 -313.046426 -313.045482 -313.087729  34.215 -2056.509518 -2070.521166 -2082.969690 -1910.272310
10919    gdb_10920                 CC1C2CC2(C)C1O       3.16396    1.844720    1.481620   1.3033   75.00 -0.2423  0.0722  0.3145   953.2312  0.176037 -348.982713 -348.974047 -348.973103 -349.015175  32.994 -1874.654272 -1886.991727 -1898.254258 -1741.525728
10920    gdb_10921                 CC1C2CC2(O)C1C       3.01388    1.877040    1.455120   1.4825   74.34 -0.2288  0.0762  0.3051   953.4703  0.176161 -348.978652 -348.970202 -348.969258 -349.010747  32.919 -1872.105958 -1884.578954 -1895.841486 -1738.747118
10921    gdb_10922                 CC1C2CC2(O)C1O       3.18602    1.891160    1.494960   2.6872   67.61 -0.2338  0.0680  0.3018   903.1592  0.152500 -384.904736 -384.896450 -384.895505 -384.936815  31.720 -1689.389770 -1700.187945 -1710.263857 -1569.135828
10922    gdb_10923                 CC1C2NC2(C)C1O       3.29608    1.860220    1.508100   2.6938   71.29 -0.2316  0.0734  0.3050   925.6881  0.165275 -365.027690 -365.019439 -365.018495 -365.059790  31.625 -1754.273573 -1765.982263 -1776.651799 -1627.295244
10923    gdb_10924                 CC1C2OC2(C)C1C       3.15058    1.891940    1.474280   1.7728   74.60 -0.2424  0.0883  0.3307   955.8703  0.175284 -348.984158 -348.975483 -348.974539 -349.016636  32.802 -1875.561023 -1887.892829 -1899.155361 -1742.442518
10924    gdb_10925                 CC1C2OC2(C)C1O       3.35010    1.891480    1.515580   1.9305   67.45 -0.2456  0.0820  0.3276   906.3543  0.152307 -384.912162 -384.903927 -384.902983 -384.944335  31.070 -1694.049652 -1704.879830 -1714.956369 -1573.854695
10925    gdb_10926                 CC1N(C)C2CC12O       3.14904    1.924210    1.507610   2.0202   71.35 -0.1980  0.0752  0.2732   916.9460  0.163950 -365.009051 -365.000602 -364.999657 -365.041153  32.343 -1742.577433 -1754.161876 -1764.830784 -1615.600359
10926    gdb_10927                 OC1C2CC2(O)C1O       3.33568    1.922760    1.536710   2.3235   59.89 -0.2387  0.0627  0.3015   845.0999  0.129586 -420.834089 -420.826356 -420.825411 -420.865692  29.852 -1508.724909 -1518.092363 -1526.982283 -1401.287210
10927    gdb_10928                CC12CC(C#C)C1N2       5.61948    1.372210    1.268360   1.3840   74.80 -0.2494  0.0441  0.2935   994.0996  0.141507 -326.657226 -326.649433 -326.648489 -326.689024  29.869 -1658.822552 -1669.042163 -1678.525707 -1545.281701
10928    gdb_10929                CC12CC(C#C)C1O2       5.87841    1.360420    1.259950   2.1884   71.39 -0.2452  0.0464  0.2916   987.3282  0.128398 -346.536901 -346.529134 -346.528190 -346.568704  29.431 -1595.588470 -1604.935844 -1613.826391 -1488.788320
10929    gdb_10930                CC12CC(C#N)C1N2       5.65789    1.377980    1.272320   4.1378   69.47 -0.2707  0.0233  0.2940   968.7758  0.131276 -342.764896 -342.757477 -342.756532 -342.796516  27.752 -1577.782274 -1587.347394 -1596.237314 -1470.507101
10930    gdb_10931                CC12CC(C#N)C1O2       5.89078    1.374570    1.272070   5.4415   66.04 -0.2705  0.0250  0.2955   957.6548  0.118231 -362.644784 -362.637406 -362.636462 -362.676386  27.266 -1514.681852 -1523.384147 -1531.681698 -1414.132947
10931    gdb_10932                CC12CC1C(C2)C#C       4.25936    1.410400    1.291620   0.8585   78.44 -0.2452  0.0537  0.2988  1016.7473  0.152766 -310.611789 -310.603874 -310.602930 -310.643681  30.792 -1778.914596 -1789.946832 -1800.023372 -1659.055357
10932    gdb_10933                CC12CC1C(C2)C#N       4.27564    1.421620    1.300780   4.2063   73.00 -0.2695  0.0333  0.3028   988.5804  0.142591 -326.720485 -326.712946 -326.712002 -326.752194  28.640 -1698.518143 -1708.897142 -1718.380686 -1584.921444
10933    gdb_10934                CC12CC1C(N2)C#N       4.37708    1.459570    1.322900   4.8410   69.56 -0.2494  0.0199  0.2693   960.2237  0.130932 -342.756613 -342.749182 -342.748238 -342.788212  28.080 -1572.584617 -1582.142207 -1591.032754 -1465.296266
10934    gdb_10935                CC12CC1C(O2)C#C       4.25131    1.545320    1.369700   1.7281   71.06 -0.2387  0.0246  0.2633   943.8038  0.128441 -346.528377 -346.520683 -346.519739 -346.560109  29.372 -1590.239583 -1599.632765 -1608.523313 -1483.394880
10935    gdb_10936                CC12CC1C(O2)C#N       4.24384    1.565310    1.384520   4.2681   65.74 -0.2609  0.0029  0.2637   915.1306  0.118127 -362.633974 -362.626637 -362.625693 -362.665522  27.317 -1507.898479 -1516.626502 -1524.924054 -1407.315689
10936    gdb_10937                CC12CN1C(C2)C#C       4.36671    1.451460    1.336590   1.8866   74.95 -0.2357  0.0354  0.2711   980.5232  0.140963 -326.649777 -326.641990 -326.641046 -326.681558  29.987 -1654.148237 -1664.371614 -1673.855157 -1540.596718
10937    gdb_10938                CC12CN1C(C2)C#N       4.37254    1.465030    1.347710   5.0005   69.46 -0.2564  0.0139  0.2703   952.4347  0.130712 -342.756543 -342.749120 -342.748176 -342.788146  27.896 -1572.540692 -1582.103301 -1590.993849 -1465.254850
10938    gdb_10939                OC12CC1C(C2)C#C       4.51740    1.401180    1.293920   1.7630   71.24 -0.2495  0.0517  0.3013   973.5505  0.129018 -346.533869 -346.526221 -346.525277 -346.565500  29.702 -1593.685862 -1603.107910 -1611.998457 -1486.777781
10939    gdb_10940                OC12CC1C(C2)C#N       4.54572    1.413270    1.301040   2.8068   65.69 -0.2582  0.0277  0.2858   943.8542  0.119090 -362.643220 -362.636097 -362.635153 -362.674512  27.295 -1513.700428 -1522.562737 -1530.860289 -1412.956995
10940    gdb_10941                CC12CC(C=O)C1N2       4.82325    1.485900    1.417850   2.8512   69.19 -0.2474 -0.0309  0.2166   933.2907  0.141697 -363.836015 -363.828320 -363.827376 -363.867956  28.575 -1634.338405 -1644.618885 -1654.102429 -1520.631265
10941    gdb_10942                CC12CC(C=O)C1O2       6.10977    1.258690    1.167980   3.5890   66.02 -0.2394 -0.0240  0.2153  1027.7532  0.128522 -383.715392 -383.707642 -383.706698 -383.747683  28.270 -1570.917326 -1580.274740 -1589.165287 -1464.167377
10942    gdb_10943                CC12CC1C(C2)C=O       4.62109    1.290510    1.193450   3.1903   73.28 -0.2447 -0.0194  0.2253  1056.4174  0.152896 -347.790089 -347.782206 -347.781262 -347.822483  29.532 -1754.123598 -1765.175287 -1775.251826 -1634.323345
10943    gdb_10944                CC12CC1C(O2)C=O       4.50078    1.420450    1.287450   3.0919   65.78 -0.2418 -0.0340  0.2078   974.4754  0.128245 -383.707881 -383.700114 -383.699169 -383.740387  28.334 -1566.204106 -1575.550852 -1584.440772 -1459.589072
10944    gdb_10945                CC12CC1N(C2)C=O       5.42437    1.353180    1.219780   4.2969   71.03 -0.2321  0.0256  0.2577  1011.5883  0.141949 -363.853021 -363.845340 -363.844396 -363.885091  28.477 -1645.009823 -1655.299089 -1664.782632 -1531.383631
10945    gdb_10946                CC12CN1C(C2)C=O       4.05973    1.532440    1.351050   2.7055   68.80 -0.2432 -0.0272  0.2160   956.0798  0.140951 -363.829937 -363.822183 -363.821238 -363.862219  28.725 -1630.524406 -1640.767863 -1650.250779 -1517.031245
10946    gdb_10947                OC12CC1C(C2)C=O       4.88343    1.286260    1.194020   3.6649   65.98 -0.2452 -0.0214  0.2238  1010.9940  0.129111 -383.712347 -383.704705 -383.703761 -383.744526  28.466 -1569.006561 -1578.431746 -1587.322294 -1462.186331
10947    gdb_10948                OC12CC1N(C2)C=O       5.59366    1.366700    1.233020   4.1155   63.57 -0.2346  0.0214  0.2559   957.0898  0.118266 -399.773480 -399.766119 -399.765175 -399.805201  27.332 -1458.763897 -1467.476232 -1475.773784 -1358.033642
10948    gdb_10949                CN=C1OC2(C)CC12       4.85960    1.438750    1.261240   2.5122   72.72 -0.2455  0.0268  0.2722  1015.2650  0.140898 -363.838430 -363.830365 -363.829421 -363.870860  29.584 -1635.853840 -1645.902141 -1655.385685 -1522.453551
10949    gdb_10950                 CC12CC(CO)C1N2       5.16014    1.242620    1.128450   1.2412   71.89 -0.2462  0.0740  0.3202  1101.5931  0.165394 -365.018846 -365.010539 -365.009594 -365.051419  31.203 -1748.723883 -1760.397433 -1771.066341 -1622.042367
10950    gdb_10951                 CC12CC(CO)C1O2       5.34211    1.258640    1.148960   0.7399   68.21 -0.2450  0.0787  0.3237  1075.7599  0.152310 -384.902023 -384.893709 -384.892765 -384.934680  30.764 -1687.687338 -1698.467943 -1708.544482 -1567.796096
10951    gdb_10952                 CC12CC1C(CO)C2       4.96298    1.235180    1.117970   1.1143   75.44 -0.2425  0.0798  0.3223  1126.6964  0.176752 -348.974373 -348.965918 -348.964974 -349.007020  32.088 -1869.420847 -1881.890706 -1893.153237 -1736.408392
10952    gdb_10953                 CC12CC1C(CO)O2       4.68318    1.385760    1.227940   2.6941   68.04 -0.2392  0.0708  0.3100  1027.4952  0.153035 -384.898524 -384.890528 -384.889583 -384.930727  30.334 -1685.491684 -1696.471837 -1706.547749 -1565.315553
10953    gdb_10954                 CC12CN1C(CO)C2       4.91911    1.337750    1.217540   2.6488   71.37 -0.2365  0.0750  0.3115  1048.4871  0.165303 -365.016753 -365.008553 -365.007609 -365.049149  31.109 -1747.410507 -1759.151200 -1769.820736 -1620.617921
10954    gdb_10955                 CCC1CC2(C)CC12       4.83394    1.223430    1.108200   0.2739   82.53 -0.2405  0.0893  0.3298  1187.6332  0.200142 -313.054045 -313.045364 -313.044420 -313.086847  33.376 -2055.748977 -2069.854752 -2082.303275 -1909.718847
10955    gdb_10956                 CCC1CC2(C)OC12       5.21644    1.241630    1.134670   1.7560   75.34 -0.2424  0.0915  0.3339  1139.0014  0.175757 -348.981690 -348.973187 -348.972242 -349.014430  32.018 -1874.012330 -1886.452069 -1897.713973 -1741.058233
10956    gdb_10957                 CCC1CC2(O)CC12       4.96448    1.233180    1.118800   1.1211   74.94 -0.2454  0.0828  0.3282  1130.7101  0.176495 -348.976321 -348.967932 -348.966987 -349.008835  32.253 -1870.643235 -1883.154509 -1894.416413 -1737.547321
10957    gdb_10958                 CCC1OC2(C)CC12       4.64822    1.349980    1.198830   1.4674   75.54 -0.2274  0.0888  0.3162  1097.1624  0.175934 -348.977168 -348.968731 -348.967787 -349.009772  32.003 -1871.174735 -1883.655889 -1894.918420 -1738.135297
10958    gdb_10959                 CCN1CC2(O)CC12       5.18323    1.292990    1.163120   1.9205   72.33 -0.2031  0.0783  0.2814  1081.1803  0.164445 -365.008695 -365.000448 -364.999504 -365.041028  31.474 -1742.354040 -1754.065240 -1764.734776 -1615.521921
10959    gdb_10960                 COC1CC2(C)CC12       5.13694    1.297590    1.177740   1.1506   76.08 -0.2403  0.0874  0.3277  1101.1524  0.176256 -348.971876 -348.963462 -348.962518 -349.004477  31.678 -1867.853957 -1880.349544 -1891.612075 -1734.812636
10960    gdb_10961                 COC1CC2(C)NC12       5.38294    1.290040    1.174810   2.2809   72.85 -0.2220  0.0780  0.2999  1087.9732  0.164672 -365.008440 -365.000129 -364.999185 -365.041011  30.972 -1742.194025 -1753.865065 -1764.534600 -1615.511253
10961    gdb_10962                 COC1CC2(C)OC12       5.58587    1.294250    1.182030   2.7077   68.92 -0.2439  0.0817  0.3256  1069.0225  0.151746 -384.894283 -384.885999 -384.885055 -384.926937  30.347 -1682.830418 -1693.629848 -1703.706388 -1562.937294
10962    gdb_10963                 COC1CC2(O)CC12       5.26806    1.312750    1.192870   1.3026   68.48 -0.2421  0.0799  0.3220  1043.0844  0.152621 -384.893629 -384.885503 -384.884559 -384.925941  30.545 -1682.420027 -1693.318604 -1703.395143 -1562.312295
10963    gdb_10964                 OCC1CC2(O)CC12       5.08668    1.248110    1.131240   2.0631   67.90 -0.2472  0.0780  0.3252  1068.4546  0.153116 -384.896571 -384.888411 -384.887467 -384.928912  30.956 -1684.266159 -1695.143400 -1705.219939 -1564.176624
10964    gdb_10965               CC12CC(C=C1)C2=O       2.77062    2.541710    1.907640   2.3627   69.69 -0.2420  0.0043  0.2463   778.5067  0.130482 -346.598499 -346.591540 -346.590596 -346.629324  27.111 -1634.241769 -1644.096170 -1652.986718 -1526.827916
10965    gdb_10966               CC12NC(C=C1)C2=O       2.77172    2.644160    1.895310   1.3658   66.52 -0.2470 -0.0010  0.2460   759.7150  0.119071 -362.636502 -362.629636 -362.628692 -362.667314  26.400 -1509.484822 -1518.508402 -1526.805953 -1408.440185
10966    gdb_10967               CC12OC(C=C1)C2=O       2.77806    2.682350    1.925600   2.1705   62.61 -0.2561 -0.0116  0.2444   742.9831  0.106118 -382.517750 -382.510937 -382.509992 -382.548587  25.831 -1447.237812 -1455.406097 -1463.110025 -1352.946427
10967    gdb_10968               OC12CC(C=C1)C2=O       2.77628    2.614710    1.941500   2.0156   62.35 -0.2346 -0.0019  0.2327   734.6318  0.106603 -382.521049 -382.514215 -382.513271 -382.552044  26.072 -1449.307964 -1457.463071 -1465.167627 -1355.115726
10968    gdb_10969                CC12CC(CC1)C2=O       2.70436    2.412010    1.810440   2.8415   71.23 -0.2283  0.0002  0.2285   827.5371  0.154962 -347.820486 -347.813263 -347.812319 -347.851566  28.227 -1773.197989 -1784.663834 -1794.740373 -1652.573189
10969    gdb_10970                CC12CC(CO1)C2=O       2.67803    2.589060    1.863500   2.4595   64.69 -0.2243 -0.0169  0.2074   783.5581  0.130446 -383.734064 -383.727060 -383.726116 -383.764985  26.946 -1582.634174 -1592.459710 -1601.350257 -1475.024538
10970    gdb_10971                CC12CC(OC1)C2=O       2.76174    2.477110    1.834960   2.6961   64.34 -0.2256 -0.0185  0.2071   787.4178  0.130512 -383.730215 -383.723175 -383.722231 -383.761214  26.909 -1580.218892 -1590.021837 -1598.912385 -1472.658201
10971    gdb_10972                CC12CCC(N1)C2=O       2.70061    2.465750    1.843530   3.3056   67.81 -0.2370 -0.0081  0.2289   806.4368  0.143293 -363.857909 -363.850790 -363.849846 -363.888922  27.614 -1648.077087 -1658.719013 -1668.202556 -1533.787618
10972    gdb_10973                CC12CCC(O1)C2=O       2.72223    2.526920    1.831200   2.4603   64.28 -0.2437 -0.0104  0.2333   791.6215  0.130439 -383.740538 -383.733439 -383.732495 -383.771628  27.049 -1586.696667 -1596.462590 -1605.353137 -1479.193080
10973    gdb_10974                OC12CC(CC1)C2=O       2.77366    2.474580    1.839890   2.1295   63.89 -0.2343 -0.0084  0.2258   779.8779  0.131554 -383.745199 -383.738323 -383.737379 -383.775948  26.934 -1589.621487 -1599.527344 -1608.417891 -1481.903919
10974    gdb_10975                OC12CC(OC1)C2=O       2.82716    2.537840    1.866310   1.8046   57.10 -0.2314 -0.0279  0.2036   740.7133  0.107011 -419.652915 -419.646217 -419.645273 -419.683567  25.654 -1395.379213 -1403.619034 -1411.323589 -1300.715715
10975    gdb_10976                CC12CC(C=C1)C2O       2.73440    2.378270    1.947140   1.4335   71.72 -0.2344  0.0035  0.2379   806.9722  0.154543 -347.777414 -347.770366 -347.769422 -347.808013  28.901 -1746.169922 -1757.745580 -1767.822120 -1625.243290
10976    gdb_10977                CC12NC(C=C1)C2O       2.78876    2.388210    1.961780   0.5233   68.03 -0.2310 -0.0024  0.2286   787.5089  0.143009 -363.813560 -363.806610 -363.805666 -363.844123  28.204 -1620.247691 -1630.995665 -1640.479208 -1505.675843
10977    gdb_10978                CC12OC(C=C1)C2O       2.80986    2.436190    1.982580   1.7314   64.33 -0.2341  0.0042  0.2383   770.6959  0.129472 -383.692325 -383.685075 -383.684131 -383.723281  28.278 -1556.442576 -1566.113744 -1575.004292 -1448.854903
10978    gdb_10979                CC1C2CC1(C)C=C2       2.77897    2.396210    1.714800   0.2795   79.10 -0.2201  0.0200  0.2401   869.4792  0.177560 -311.843824 -311.836293 -311.835349 -311.874836  30.669 -1924.176027 -1937.226332 -1948.488864 -1790.393619
10979    gdb_10980                CC1C2CC1(O)C=C2       2.89463    2.413490    1.755260   1.0735   71.72 -0.2259  0.0146  0.2405   821.8190  0.153827 -347.769856 -347.762526 -347.761581 -347.800743  29.608 -1741.427209 -1752.825910 -1762.901822 -1620.681299
10980    gdb_10981                CC1C2OC1(C)C=C2       2.95352    2.458450    1.766700   1.6941   71.42 -0.2314  0.0051  0.2365   823.2794  0.153105 -347.766873 -347.759520 -347.758576 -347.797763  29.441 -1739.555349 -1750.939618 -1761.016157 -1618.811323
10981    gdb_10982                OC1C2CC1(O)C=C2       2.98423    2.504120    1.811920   1.7762   64.28 -0.2293  0.0106  0.2399   766.2272  0.130376 -383.699002 -383.691934 -383.690990 -383.729703  28.245 -1560.632453 -1570.417829 -1579.308376 -1452.884765
10982    gdb_10983                 CC12CC(CC1)C2O       2.62497    2.271840    1.864460   1.4695   73.73 -0.2475  0.0671  0.3146   854.9154  0.178514 -349.004578 -348.996991 -348.996047 -349.035709  30.559 -1888.374756 -1901.389293 -1912.651825 -1754.410998
10983    gdb_10984                 CC12CC(CO1)C2O       2.71050    2.401730    1.960550   2.7331   67.44 -0.2309  0.0702  0.3011   803.2290  0.154186 -384.922303 -384.914956 -384.914012 -384.953252  29.141 -1700.413221 -1711.800626 -1721.877166 -1579.450193
10984    gdb_10985                 CC12CC(OC1)C2O       2.78390    2.312140    1.917370   1.5648   66.62 -0.2411  0.0836  0.3247   807.5525  0.154880 -384.923378 -384.916289 -384.915345 -384.954096  28.586 -1701.087793 -1712.637096 -1722.713635 -1579.979811
10985    gdb_10986                 CC12CCC(O1)C2O       2.91760    2.391090    1.733670   1.3850   66.73 -0.2510  0.0838  0.3348   823.3173  0.154510 -384.927351 -384.920158 -384.919213 -384.958179  28.891 -1703.580886 -1715.064928 -1725.140840 -1582.541930
10986    gdb_10987                 CC1C2CC1(C)CC2       2.68037    2.280310    1.651530   0.1219   81.36 -0.2738  0.0848  0.3586   919.5411  0.201996 -313.074224 -313.066437 -313.065493 -313.105479  31.733 -2068.411481 -2083.078249 -2095.526772 -1921.410595
10987    gdb_10988                 CC1C2CC1(C)CO2       2.73921    2.330690    1.679230   1.8068   74.13 -0.2315  0.0778  0.3093   877.3245  0.177839 -348.990248 -348.982660 -348.981716 -349.021434  30.322 -1879.382552 -1892.396462 -1903.658993 -1745.453307
10988    gdb_10989                 CC1C2CC1(C)OC2       2.73888    2.371860    1.702190   1.5394   74.45 -0.2300  0.0889  0.3189   873.2710  0.177654 -348.994057 -348.986457 -348.985513 -349.025246  30.413 -1881.772734 -1894.779113 -1906.041645 -1747.845371
10989    gdb_10990                 CC1C2CC1(O)CC2       2.78413    2.300590    1.688860   1.2072   74.03 -0.2493  0.0756  0.3250   871.3204  0.178438 -349.000619 -348.993048 -348.992104 -349.031747  30.599 -1885.890448 -1898.915025 -1910.177557 -1751.924807
10990    gdb_10991                 CC1C2CC1(O)CO2       2.84760    2.346630    1.717220   1.3634   66.88 -0.2371  0.0598  0.2969   829.8584  0.154093 -384.914409 -384.907010 -384.906066 -384.945505  29.257 -1695.459665 -1706.814440 -1716.890979 -1574.588881
10991    gdb_10992                 CC1C2CCC1(C)O2       2.62946    2.298370    1.845580   1.6763   73.82 -0.2385  0.0857  0.3242   864.9729  0.177759 -349.001002 -348.993370 -348.992426 -349.032234  30.474 -1886.130784 -1899.117083 -1910.379614 -1752.230404
10992    gdb_10993                 OC1C2CC1(O)CC2       2.90297    2.365010    1.736560   2.3166   66.58 -0.2493  0.0675  0.3168   815.7617  0.155129 -384.928423 -384.921254 -384.920310 -384.959134  29.169 -1704.253576 -1715.752678 -1725.829218 -1583.141201
10993    gdb_10994                 OC1C2CC1(O)CO2       2.95756    2.418140    1.765970   2.2274   59.55 -0.2347  0.0531  0.2878   774.9780  0.130962 -420.841165 -420.834225 -420.833281 -420.871740  27.744 -1513.165162 -1523.030231 -1531.920779 -1405.082385
10994    gdb_10995               CC12CC1C(=O)C=C2       4.16470    1.780610    1.511970   3.7580   70.91 -0.2360 -0.0493  0.1867   867.1448  0.131173 -346.629018 -346.622089 -346.621145 -346.659801  27.076 -1653.392716 -1663.265943 -1672.156490 -1545.952508
10995    gdb_10996               CC12CN1C(=O)C=C2       4.23909    1.911300    1.575730   4.4868   67.32 -0.2506 -0.0528  0.1978   824.0487  0.119386 -362.677373 -362.670588 -362.669644 -362.708055  26.128 -1535.131743 -1544.206150 -1552.503702 -1434.005530
10996    gdb_10997               CC12NC1C(=O)C=C2       4.31254    1.798240    1.509410   4.1231   67.13 -0.2325 -0.0567  0.1758   849.2376  0.119445 -362.663577 -362.656717 -362.655772 -362.694343  26.450 -1526.474628 -1535.501973 -1543.798897 -1425.401126
10997    gdb_10998               CC12OC1C(=O)C=C2       4.45441    1.811150    1.507380   3.6650   62.99 -0.2433 -0.0710  0.1723   833.4900  0.106525 -382.544641 -382.537812 -382.536868 -382.575450  25.872 -1464.112156 -1472.270401 -1479.974956 -1369.803201
10998    gdb_10999               OC12CC1C(=O)C=C2       4.27004    1.812470    1.525100   4.1794   63.39 -0.2408 -0.0559  0.1849   818.9935  0.107248 -382.548032 -382.541356 -382.540411 -382.578574  26.042 -1466.240039 -1474.494293 -1482.198221 -1371.763539
10999    gdb_11000                CC12CC1C(=N)OC2       4.10144    1.760910    1.507690   3.3961   70.04 -0.2505  0.0282  0.2788   886.1276  0.143595 -363.878418 -363.871258 -363.870314 -363.909515  27.738 -1660.946670 -1671.562867 -1681.046410 -1546.709911
11000    gdb_11001                CC12CC1C(=O)CC2       3.77135    1.724220    1.478100   3.3291   72.06 -0.2323 -0.0062  0.2261   914.5564  0.154584 -347.836770 -347.829416 -347.828472 -347.868050  28.837 -1783.416346 -1794.799987 -1804.876526 -1662.917048
11001    gdb_11002                CC12CC1C(=O)CO2       3.99716    1.785210    1.521960   2.5289   65.27 -0.2357 -0.0198  0.2159   864.5346  0.129939 -383.751659 -383.744441 -383.743497 -383.782935  27.581 -1593.675195 -1603.366444 -1612.256991 -1486.288324
11002    gdb_11003                CC12CC1C(=O)NC2       4.06388    1.745210    1.481190   3.9760   68.45 -0.2351  0.0316  0.2666   889.3561  0.143822 -363.903928 -363.896645 -363.895701 -363.935152  28.119 -1676.954424 -1687.493438 -1696.976981 -1562.797359
11003    gdb_11004                CC12CC1C(=O)OC2       4.14801    1.764210    1.505640   4.7072   64.56 -0.2597  0.0120  0.2717   867.3385  0.131473 -383.780383 -383.773375 -383.772430 -383.811402  26.757 -1611.699763 -1621.522789 -1630.412709 -1504.151623
11004    gdb_11005                CC12CCC(=O)C1N2       3.91149    1.743540    1.476360   3.0664   68.74 -0.2403 -0.0209  0.2194   894.0007  0.143182 -363.878587 -363.871328 -363.870384 -363.909875  28.010 -1661.052719 -1671.606792 -1681.090336 -1546.935814
11005    gdb_11006                CC12CCC(=O)C1O2       4.04410    1.756190    1.484300   3.2137   64.69 -0.2392 -0.0271  0.2121   876.7797  0.130116 -383.760764 -383.753541 -383.752596 -383.792063  27.487 -1599.388664 -1609.076776 -1617.966696 -1492.016227
11006    gdb_11007                CC12CN1C(=N)OC2       4.13401    1.872920    1.571390   4.1770   66.23 -0.2549  0.0300  0.2850   845.5648  0.131570 -379.917893 -379.910834 -379.909890 -379.948999  26.892 -1537.113416 -1546.903811 -1555.794359 -1429.259679
11007    gdb_11008                CC12CN1C(=O)CC2       3.83843    1.839380    1.517990   4.1340   68.06 -0.2477 -0.0059  0.2418   876.8107  0.142562 -363.881609 -363.874265 -363.873321 -363.913157  28.057 -1662.949051 -1673.449786 -1682.933330 -1548.995299
11008    gdb_11009                CC12CN1C(=O)NC2       4.09943    1.862800    1.546770   4.8887   64.83 -0.2527  0.0355  0.2882   847.2973  0.131860 -379.946833 -379.939628 -379.938684 -379.978086  27.313 -1555.273526 -1564.972305 -1573.862853 -1447.512033
11009    gdb_11010                CC12CN1C(=O)OC2       4.18236    1.881740    1.570480   5.1444   60.88 -0.2730  0.0148  0.2878   826.5488  0.119558 -399.822165 -399.815278 -399.814333 -399.853145  25.855 -1489.314173 -1498.323947 -1506.620871 -1388.118934
11010    gdb_11011                CC12CNC(=O)C1N2       4.22611    1.757750    1.483340   3.9787   64.87 -0.2427  0.0146  0.2573   868.9384  0.132381 -379.945345 -379.938168 -379.937224 -379.976535  27.336 -1554.339793 -1564.056142 -1572.946690 -1446.538767
11011    gdb_11012                CC12CNC(=O)C1O2       4.38148    1.770500    1.473890   4.3260   61.21 -0.2407  0.0097  0.2504   855.9428  0.119298 -399.825649 -399.818507 -399.817563 -399.856828  26.843 -1491.500414 -1500.350174 -1508.647725 -1390.430050
11012    gdb_11013                CC12COC(=N)C1N2       4.27345    1.775890    1.509990   3.1070   66.65 -0.2573  0.0121  0.2693   865.1676  0.132223 -379.920420 -379.913396 -379.912452 -379.951433  26.890 -1538.699131 -1548.511489 -1557.402037 -1430.787036
11013    gdb_11014                CC12COC(=N)C1O2       4.41530    1.789160    1.503800   3.6248   62.93 -0.2624  0.0052  0.2676   851.7546  0.119136 -399.800711 -399.793717 -399.792772 -399.831749  26.366 -1475.851595 -1484.794226 -1493.091150 -1374.692751
11014    gdb_11015                CC12COC(=O)C1N2       4.31808    1.778090    1.508840   3.9447   61.18 -0.2666 -0.0058  0.2609   846.6625  0.120042 -399.820875 -399.813997 -399.813053 -399.851817  25.935 -1488.504686 -1497.520108 -1505.817660 -1387.285602
11015    gdb_11016                CC12COC(=O)C1O2       4.46680    1.789250    1.503150   4.7180   57.43 -0.2621 -0.0127  0.2494   833.3936  0.106949 -419.700013 -419.693168 -419.692224 -419.730971  25.423 -1424.933632 -1433.081209 -1440.785764 -1330.462152
11016    gdb_11017                OC12CC1C(=N)OC2       4.19387    1.789050    1.520510   3.8299   62.80 -0.2539  0.0233  0.2772   838.3449  0.119738 -399.798719 -399.791817 -399.790873 -399.829573  26.693 -1474.601597 -1483.601958 -1491.899510 -1373.327292
11017    gdb_11018                OC12CC1C(=O)CC2       3.85775    1.752300    1.492900   4.0152   64.77 -0.2360 -0.0105  0.2255   865.8711  0.130698 -383.758635 -383.751510 -383.750566 -383.789724  27.797 -1598.052697 -1607.802305 -1616.692852 -1490.548483
11018    gdb_11019                OC12CC1C(=O)NC2       4.15570    1.772080    1.495910   4.4706   61.27 -0.2386  0.0261  0.2647   841.0661  0.120019 -399.824878 -399.817874 -399.816930 -399.855819  27.039 -1491.016605 -1499.952960 -1508.250512 -1389.796893
11019    gdb_11020                OC12CC1C(=O)OC2       4.23800    1.792590    1.519360   4.9958   57.42 -0.2631  0.0067  0.2697   819.5156  0.107605 -419.700471 -419.693722 -419.692778 -419.731240  25.704 -1425.221031 -1433.428849 -1441.133404 -1330.630952
11020    gdb_11021                CC12CN=C(N)C1O2       4.41099    1.730520    1.449950   1.9449   65.94 -0.2292  0.0173  0.2466   887.0132  0.131287 -379.923347 -379.916045 -379.915101 -379.954388  28.331 -1540.535850 -1550.173761 -1559.064308 -1432.641325
11021    gdb_11022                CC1=CCC2(C)CC12       3.93203    1.648980    1.392120   0.2190   80.92 -0.2151  0.0317  0.2468   989.9167  0.177314 -311.883394 -311.875455 -311.874511 -311.915003  31.243 -1949.006558 -1961.800839 -1973.063371 -1815.598773
11022    gdb_11023                CC1=CCC2(C)NC12       4.07409    1.658980    1.392460   1.5528   77.43 -0.2202  0.0255  0.2457   971.8522  0.165788 -327.923867 -327.916034 -327.915090 -327.955429  30.511 -1825.799559 -1837.771176 -1848.440711 -1698.739654
11023    gdb_11024                CC1=CCC2(C)OC12       4.21487    1.663700    1.391680   1.7500   73.33 -0.2317  0.0129  0.2446   956.3828  0.152950 -347.809568 -347.801780 -347.800836 -347.841144  29.906 -1766.346846 -1777.458148 -1787.534688 -1646.033291
11024    gdb_11025                CC1=CCC2(O)CC12       4.01576    1.673530    1.406390   1.2023   73.63 -0.2191  0.0275  0.2466   940.2284  0.153580 -347.805815 -347.798155 -347.797211 -347.837146  30.164 -1763.991805 -1775.183428 -1785.259967 -1643.524510
11025    gdb_11026                CC12CC1C(O)C=C2       4.11315    1.729720    1.448940   1.8014   72.43 -0.2311  0.0088  0.2398   911.9449  0.154176 -347.800189 -347.792618 -347.791674 -347.831467  29.821 -1760.461439 -1771.708911 -1781.785450 -1639.960886
11026    gdb_11027                CC12NC1C(O)C=C2       4.20165    1.817250    1.489490   2.7975   68.66 -0.2329  0.0046  0.2374   875.4520  0.143162 -363.843179 -363.835954 -363.835010 -363.874168  28.570 -1638.833880 -1649.409289 -1658.892833 -1524.529350
11027    gdb_11028                CC12OC1C(O)C=C2       4.30705    1.832230    1.497820   2.3518   64.73 -0.2498 -0.0095  0.2403   858.3873  0.130193 -383.726798 -383.719573 -383.718629 -383.757873  28.049 -1578.074693 -1587.761550 -1596.652097 -1470.561694
11028    gdb_11029                CC1C=CC2(C)CC12       4.03506    1.709610    1.429370   0.2222   80.10 -0.2229  0.0230  0.2459   963.7268  0.177577 -311.876370 -311.868542 -311.867598 -311.907822  31.073 -1944.598935 -1957.462870 -1968.725401 -1811.092630
11029    gdb_11030                CC1C=CC2(C)NC12       4.13776    1.756500    1.448310   1.5789   76.55 -0.2263  0.0178  0.2441   936.4632  0.166127 -327.917504 -327.909806 -327.908862 -327.948877  30.280 -1821.806719 -1833.863050 -1844.532585 -1694.628215
11030    gdb_11031                CC1C=CC2(C)OC12       4.24169    1.778910    1.459850   1.7449   72.50 -0.2411  0.0049  0.2459   916.6389  0.153266 -347.803634 -347.795981 -347.795036 -347.835048  29.646 -1762.623208 -1773.819223 -1783.895135 -1642.207996
11031    gdb_11032                CC1C=CC2(O)CC12       4.09821    1.741190    1.448320   1.2179   72.44 -0.2272  0.0185  0.2457   911.8939  0.153840 -347.797928 -347.790372 -347.789428 -347.829124  29.983 -1759.042641 -1770.299525 -1780.376065 -1638.490632
11032    gdb_11033                OC1C=CC2(O)CC12       4.17714    1.793110    1.480230   1.4220   65.17 -0.2324  0.0066  0.2390   855.4875  0.130239 -383.718937 -383.711582 -383.710638 -383.750044  28.789 -1573.141845 -1582.747125 -1591.637673 -1465.648926
11033    gdb_11034                 CC12CC1C(O)CC2       3.81293    1.648210    1.383570   1.6437   73.98 -0.2478  0.0804  0.3282   969.8798  0.178128 -349.012126 -349.004264 -349.003320 -349.043685  31.278 -1893.111194 -1905.953166 -1917.215698 -1759.416009
11034    gdb_11035                 CC12CC1C(O)CO2       4.05127    1.726060    1.443890   1.1770   67.31 -0.2291  0.0665  0.2956   911.7136  0.153592 -384.927576 -384.919812 -384.918868 -384.959210  29.986 -1703.722076 -1714.847810 -1724.924350 -1583.188892
11035    gdb_11036                 CC12CCC(O)C1N2       3.94875    1.684400    1.394630   2.9169   70.80 -0.2401  0.0677  0.3077   945.5016  0.166755 -365.054935 -365.047167 -365.046223 -365.086507  30.408 -1771.370056 -1783.381833 -1794.051369 -1644.060402
11036    gdb_11037                 CC12CCC(O)C1O2       4.04958    1.706460    1.406990   2.0328   66.73 -0.2478  0.0797  0.3275   924.9852  0.153984 -384.942793 -384.935129 -384.934185 -384.974401  29.699 -1713.270880 -1724.459365 -1734.535905 -1592.721381
11037    gdb_11038                 CC1CCC2(C)CC12       3.74930    1.631330    1.369490   0.2086   81.60 -0.2524  0.0873  0.3398  1021.7998  0.201598 -313.087206 -313.079100 -313.078156 -313.118915  32.473 -2076.557803 -2091.024395 -2103.472919 -1929.841806
11038    gdb_11039                 CC1CCC2(C)OC12       3.98060    1.679860    1.388960   1.7784   74.38 -0.2501  0.0904  0.3405   978.2178  0.177266 -349.018917 -349.010913 -349.009969 -349.050720  31.103 -1897.372608 -1910.125473 -1921.388005 -1763.830535
11039    gdb_11040                 CC1CCC2(O)CC12       3.80861    1.657170    1.386560   1.1813   74.16 -0.2494  0.0835  0.3329   969.9154  0.177865 -349.010298 -349.002456 -349.001511 -349.041776  31.398 -1891.964108 -1904.818630 -1916.080534 -1758.218095
11040    gdb_11041                 CC1COC2(C)CC12       3.97330    1.687450    1.424350   1.3172   74.35 -0.2238  0.0876  0.3114   965.6374  0.177219 -349.005611 -348.997637 -348.996693 -349.037330  31.174 -1889.022973 -1901.794664 -1913.057195 -1755.428190
11041    gdb_11042                 CC1OCC2(C)CC12       4.03057    1.682220    1.425420   1.4852   74.89 -0.2466  0.0930  0.3396   964.1023  0.177367 -349.011212 -349.003272 -349.002327 -349.042872  30.977 -1892.537651 -1905.330677 -1916.592581 -1758.905844
11042    gdb_11043                 CC1OCC2(C)NC12       4.12771    1.722020    1.434950   2.8572   71.71 -0.2339  0.0752  0.3092   940.5235  0.165913 -365.051879 -365.044039 -365.043095 -365.083541  30.187 -1769.452388 -1781.418985 -1792.088520 -1642.199211
11043    gdb_11044                 CC1OCC2(C)OC12       4.23787    1.740510    1.443200   2.2499   67.84 -0.2505  0.0919  0.3424   921.8706  0.153018 -384.937509 -384.929702 -384.928758 -384.969238  29.542 -1709.955122 -1721.053874 -1731.130414 -1589.481552
11044    gdb_11045                 CC1OCC2(O)CC12       4.11471    1.703560    1.434940   1.5656   67.55 -0.2466  0.0722  0.3187   914.5152  0.153666 -384.932306 -384.924694 -384.923750 -384.963648  29.818 -1706.690193 -1717.911309 -1727.987849 -1585.973777
11045    gdb_11046                 OC1CCC2(O)CC12       3.88634    1.689500    1.404900   1.8092   67.09 -0.2512  0.0751  0.3263   916.4203  0.154360 -384.933617 -384.926005 -384.925061 -384.964967  30.171 -1707.512857 -1718.733973 -1728.810513 -1586.801461
11046    gdb_11047               CC12CC(C=C1)C=C2       3.49476    2.347480    1.978780   0.0468   74.96 -0.2180 -0.0017  0.2163   776.0562  0.155632 -310.662179 -310.655737 -310.654793 -310.692046  27.422 -1810.534775 -1822.491331 -1832.567871 -1689.404830
11047    gdb_11048               CC12OC(C=C1)C=C2       3.56965    2.478100    2.068070   1.5868   67.08 -0.2167 -0.0165  0.2002   730.0894  0.130911 -346.579210 -346.572878 -346.571934 -346.609044  26.399 -1622.137748 -1632.385597 -1641.276145 -1514.102033
11048    gdb_11049               OC12CC(C=C1)C=C2       3.53769    2.407010    2.021760   1.4108   67.31 -0.2241 -0.0056  0.2185   728.9019  0.131754 -346.585641 -346.579352 -346.578407 -346.615464  26.435 -1626.173258 -1636.448091 -1645.338011 -1518.130641
11049    gdb_11050                CC12CC(CO1)C=C2       3.44690    2.333380    1.994440   1.3398   71.35 -0.2347  0.0123  0.2470   773.9689  0.155583 -347.809956 -347.803402 -347.802458 -347.840021  27.268 -1766.590320 -1778.475968 -1788.552507 -1645.328598
11050    gdb_11051                CC12CCC(C1)C=C2       3.32258    2.218060    1.902680   0.2056   78.23 -0.2318  0.0246  0.2564   825.3443  0.179876 -311.888542 -311.881751 -311.880807 -311.918779  28.654 -1952.236975 -1965.751636 -1977.014168 -1817.968247
11051    gdb_11052                CC12CCC(O1)C=C2       3.40003    2.345720    1.985920   1.4830   70.80 -0.2422  0.0149  0.2571   777.5793  0.155630 -347.813527 -347.806917 -347.805973 -347.843695  27.333 -1768.831154 -1780.681662 -1790.758201 -1647.634066
11052    gdb_11053                CC12COC(C1)C=C2       3.45133    2.282550    1.956720   1.5777   71.01 -0.2364  0.0102  0.2466   779.7841  0.155743 -347.806215 -347.799664 -347.798720 -347.836298  27.186 -1764.242809 -1776.130339 -1786.206879 -1642.992382
11053    gdb_11054                CC12COC(O1)C=C2       3.55793    2.408230    2.043680   1.8356   63.52 -0.2444  0.0013  0.2457   732.6497  0.131485 -383.734494 -383.728135 -383.727190 -383.764497  25.818 -1582.904003 -1593.134282 -1602.024202 -1474.718314
11054    gdb_11055                CC12OCC(O1)C=C2       3.55185    2.460780    2.082930   1.3956   63.82 -0.2426  0.0028  0.2454   727.0773  0.131320 -383.737311 -383.730940 -383.729996 -383.767312  25.906 -1584.671696 -1594.894445 -1603.784992 -1476.484751
11055    gdb_11056                OC12CCC(C1)C=C2       3.35931    2.271760    1.941670   1.4797   70.62 -0.2377  0.0201  0.2578   777.6067  0.156188 -347.812584 -347.806007 -347.805063 -347.842675  27.582 -1768.239413 -1780.110629 -1790.187168 -1646.994007
11056    gdb_11057                OC12COC(C1)C=C2       3.49014    2.338630    1.997450   1.4659   63.60 -0.2418  0.0042  0.2460   732.6151  0.132007 -383.728551 -383.722225 -383.721281 -383.758463  26.108 -1579.174717 -1589.425704 -1598.316251 -1470.931924
11057    gdb_11058                 CC12CC(CO1)CO2       3.36589    2.350450    1.974720   2.2090   66.46 -0.2429  0.0875  0.3304   775.3932  0.155726 -384.959049 -384.952385 -384.951441 -384.989418  26.966 -1723.471666 -1735.287661 -1745.364200 -1602.144684
11058    gdb_11059                 CC12CCC(C1)OC2       3.23876    2.188820    1.853800   1.6257   73.23 -0.2353  0.0773  0.3126   832.4659  0.179792 -349.026875 -349.019944 -349.018999 -349.057410  28.521 -1902.366325 -1915.792507 -1927.054411 -1768.028570
11059    gdb_11060                 CC12CCC(CC1)C2       3.10671    2.131400    1.801760   0.0484   80.19 -0.2809  0.0752  0.3561   879.6198  0.203923 -313.105903 -313.098735 -313.097791 -313.136630  29.978 -2088.290339 -2103.345535 -2115.794058 -1940.958128
11060    gdb_11061                 CC12CCC(CC1)O2       3.16532    2.258330    1.874660   1.3277   72.94 -0.2487  0.0755  0.3243   831.4698  0.179882 -349.035383 -349.028383 -349.027438 -349.066105  28.620 -1907.705171 -1921.088056 -1932.349960 -1773.484761
11061    gdb_11062                 CC12CCC(CO1)C2       3.23294    2.229350    1.888100   1.4775   73.51 -0.2336  0.0805  0.3141   827.2977  0.179544 -349.030187 -349.023218 -349.022274 -349.060763  28.659 -1904.444634 -1917.846972 -1929.109503 -1770.132608
11062    gdb_11063                 CC12CCC(CO1)O2       3.31728    2.357670    1.964530   1.4487   66.07 -0.2474  0.0831  0.3306   779.8597  0.155721 -384.962868 -384.956125 -384.955181 -384.993361  27.099 -1725.868123 -1737.634544 -1747.711084 -1604.618952
11063    gdb_11064                 CC12CCC(OC1)O2       3.32091    2.316740    1.930380   1.8077   65.86 -0.2485  0.0785  0.3271   784.7173  0.155922 -384.960508 -384.953796 -384.952852 -384.990973  26.979 -1724.387202 -1736.173076 -1746.249615 -1603.120460
11064    gdb_11065                 CC12COC(C1)OC2       3.37888    2.255190    1.905630   2.5879   65.87 -0.2466  0.0757  0.3223   786.0981  0.156072 -384.953299 -384.946665 -384.945721 -384.983647  26.793 -1719.863490 -1731.698309 -1741.774849 -1598.523329
11065    gdb_11066                 CC12COC(CO1)C2       3.36881    2.287720    1.941480   1.3880   66.54 -0.2392  0.0854  0.3246   781.4091  0.155548 -384.948547 -384.941844 -384.940900 -384.978916  27.131 -1716.881567 -1728.673088 -1738.749628 -1595.554584
11066    gdb_11067                 OC12CCC(C1)OC2       3.27330    2.239790    1.890220   1.5764   65.87 -0.2401  0.0641  0.3042   784.7790  0.156190 -384.950042 -384.943361 -384.942417 -384.980369  27.407 -1717.819693 -1729.625020 -1739.701559 -1596.466355
11067    gdb_11068                 OC12CCC(CC1)C2       3.14077    2.180080    1.837260   1.3239   72.72 -0.2512  0.0739  0.3251   831.2889  0.180368 -349.031042 -349.024125 -349.023181 -349.061558  28.863 -1904.981155 -1918.416122 -1929.678654 -1770.631478
11068    gdb_11069                 OC12COC(C1)OC2       3.41422    2.309550    1.943020   1.8463   58.68 -0.2513  0.0508  0.3022   739.0723  0.132442 -420.874260 -420.867904 -420.866960 -420.904366  25.647 -1533.932573 -1544.164107 -1553.054655 -1425.555493
11069    gdb_11070                 CC12CCC1(C)C2O       2.45088    2.147380    1.651640   1.2230   75.70 -0.2293  0.0731  0.3024   922.2089  0.175732 -348.982434 -348.973733 -348.972789 -349.014730  33.290 -1874.479197 -1886.794689 -1898.057220 -1741.246486
11070    gdb_11071                 CC12CCC1(O)C2O       2.56047    2.199320    1.671780   2.0047   68.34 -0.2300  0.0601  0.2901   873.2564  0.152563 -384.906009 -384.897797 -384.896853 -384.937851  31.657 -1690.188589 -1701.033199 -1711.109739 -1569.785927
11071    gdb_11072                 CC12COC1(C)C2O       2.50619    2.196980    1.671580   0.8987   68.28 -0.2171  0.0657  0.2828   881.4117  0.151750 -384.899225 -384.890770 -384.889826 -384.931386  31.771 -1685.931568 -1696.623694 -1706.700233 -1565.729081
11072    gdb_11073                 CC12OCC1(O)C2O       2.62204    2.245300    1.690360   2.5659   61.18 -0.2211  0.0442  0.2653   833.1316  0.128403 -420.819529 -420.811530 -420.810585 -420.851256  30.224 -1499.588378 -1508.788915 -1517.678835 -1392.228490
11073    gdb_11074                 CC1C2(C)CCC12C       2.12153    2.047940    1.791260   0.2303   82.84 -0.2318  0.0873  0.3192   977.3663  0.199373 -313.059015 -313.050025 -313.049081 -313.091589  34.547 -2058.867697 -2072.779571 -2085.228095 -1912.694495
11074    gdb_11075                 CC1C2(C)CCC12O       2.17135    2.061790    1.828770   1.1689   75.42 -0.2342  0.0804  0.3147   930.7100  0.175714 -348.982528 -348.973752 -348.972808 -349.014969  33.445 -1874.538183 -1886.806611 -1898.069143 -1741.396461
11075    gdb_11076                 CC1C2(C)COC12C       2.19374    2.140130    1.798590   1.6796   75.57 -0.2233  0.0858  0.3090   933.3987  0.175243 -348.978761 -348.969936 -348.968992 -349.011347  33.063 -1872.174357 -1884.412037 -1895.674569 -1739.123623
11076    gdb_11077                 CC1C2(O)COC12C       2.22469    2.171570    1.832840   2.0213   68.31 -0.2241  0.0734  0.2975   887.2900  0.151713 -384.900285 -384.891777 -384.890833 -384.932561  31.861 -1686.596727 -1697.255595 -1707.332135 -1566.466404
11077    gdb_11078                 CC1C2(O)CCC12O       2.15419    2.123000    1.835370   2.2160   68.11 -0.2177  0.0734  0.2910   890.1105  0.151933 -384.902889 -384.894305 -384.893361 -384.935263  32.354 -1688.230761 -1698.841938 -1708.918478 -1568.161934
11078    gdb_11079                 OC1C2(O)CCC12O       2.22228    2.159830    1.880410   0.4288   60.82 -0.2272  0.0654  0.2926   838.6859  0.128676 -420.829988 -420.821826 -420.820882 -420.861885  30.902 -1506.151494 -1515.249747 -1524.140295 -1398.898284
11079    gdb_11080                 CC12CCC1(C)CC2       2.40189    2.044400    1.990880   0.1261   81.29 -0.2508  0.0801  0.3308   915.5560  0.199869 -313.060386 -313.051848 -313.050903 -313.093594  33.177 -2059.728011 -2073.923520 -2086.371416 -1913.952651
11080    gdb_11081                 CC12CCC1(C)OC2       2.51897    2.101360    2.007630   1.7137   74.24 -0.2354  0.0775  0.3129   872.3359  0.175943 -348.987352 -348.979044 -348.978100 -349.019708  31.673 -1877.565286 -1890.127389 -1901.389921 -1744.370226
11081    gdb_11082                 CC12CCC1(O)CC2       2.43260    2.111380    2.041420   1.1523   74.21 -0.2429  0.0789  0.3218   867.6997  0.176120 -348.987333 -348.978909 -348.977965 -349.020508  32.181 -1877.553364 -1890.042675 -1901.305207 -1744.872233
11082    gdb_11083                 CC12CCC1(O)CO2       2.55418    2.157760    2.059360   2.2300   67.23 -0.2371  0.0633  0.3004   825.5133  0.152142 -384.912168 -384.903968 -384.903024 -384.944574  30.674 -1694.053417 -1704.905557 -1714.982097 -1574.004670
11083    gdb_11084                 CC12COC1(C)CO2       2.66074    2.113770    2.045900   1.6478   67.28 -0.2400  0.0671  0.3071   830.8407  0.152137 -384.911235 -384.903266 -384.902322 -384.943088  30.045 -1693.467951 -1704.465046 -1714.541586 -1573.072192
11084    gdb_11085                 OC12CCC1(O)CC2       2.49937    2.158320    2.058900   2.0832   67.24 -0.2355  0.0754  0.3109   824.0884  0.152236 -384.910184 -384.901920 -384.900976 -384.942775  31.216 -1692.808439 -1703.620419 -1713.696959 -1572.875781
11085    gdb_11086                 C#CC1CC(C1)C#C       6.89511    1.054000    1.038850   0.3417   77.97 -0.2538  0.0346  0.2884  1139.5681  0.128822 -309.389938 -309.381872 -309.380927 -309.422438  30.383 -1640.043717 -1649.204094 -1658.094014 -1533.936965
11086    gdb_11087                 C#CC1CC(C1)C#N       7.09442    1.055420    1.035260   3.6354   72.44 -0.2725  0.0166  0.2891  1114.5839  0.118681 -325.497776 -325.490088 -325.489144 -325.530112  28.204 -1559.108861 -1567.617256 -1575.914807 -1459.276572
11087    gdb_11088                 C#CC1CC(N1)C#N       7.47969    1.076610    1.052120   4.3947   68.84 -0.2596 -0.0026  0.2571  1083.2474  0.107355 -341.534376 -341.526819 -341.525875 -341.566559  27.448 -1433.471519 -1441.172937 -1448.877493 -1339.920595
11088    gdb_11089                 C#CC1CC(O1)C#C       8.97331    1.069870    1.024090   1.8389   71.20 -0.2584  0.0000  0.2584  1104.3581  0.104705 -345.306827 -345.298922 -345.297978 -345.339795  28.672 -1451.557584 -1459.041256 -1466.745812 -1358.859444
11089    gdb_11090                 C#CC1CC(O1)C#N       8.94707    1.075780    1.030000   4.2337   65.60 -0.2812 -0.0207  0.2605  1075.0305  0.094406 -361.411687 -361.404152 -361.403208 -361.444323  26.612 -1368.754006 -1375.580677 -1382.692236 -1282.224908
11090    gdb_11091                 N#CC1CC(C1)C#N       7.12772    1.059120    1.037520   1.9867   66.84 -0.3227 -0.0033  0.3194  1086.3669  0.108433 -341.603965 -341.596632 -341.595688 -341.636169  26.106 -1477.139243 -1484.981223 -1492.685779 -1383.601497
11091    gdb_11092                 N#CC1CC(N1)C#N       7.58576    1.080800    1.054760   1.4973   63.47 -0.2846 -0.0225  0.2621  1056.1518  0.096966 -357.639066 -357.631850 -357.630906 -357.671067  25.457 -1350.561265 -1357.587484 -1364.699043 -1263.273508
11092    gdb_11093                 N#CC1CC(O1)C#N       9.00151    1.080020    1.033150   2.3120   60.02 -0.3145 -0.0429  0.2716  1047.3452  0.084044 -377.514314 -377.507124 -377.506180 -377.546743  24.612 -1284.549201 -1290.703182 -1297.221745 -1204.267582
11093    gdb_11094                 O=CC1CC(C1)C#C       8.32342    0.967630    0.932020   2.2937   72.62 -0.2517 -0.0261  0.2256  1203.3522  0.128702 -346.567019 -346.558907 -346.557963 -346.600109  29.282 -1614.487786 -1623.618669 -1632.509217 -1508.495240
11094    gdb_11095                 O=CC1CC(C1)C#N       8.35370    0.969000    0.932390   1.3871   67.02 -0.2655 -0.0403  0.2252  1175.4963  0.118505 -362.673889 -362.666137 -362.665193 -362.706871  27.157 -1532.945501 -1541.413108 -1549.710659 -1433.262559
11095    gdb_11096                 O=CC1CC(N1)C#N       6.35180    1.154210    1.087650   4.1785   63.00 -0.2617 -0.0492  0.2125  1041.6401  0.107399 -378.714913 -378.707460 -378.706516 -378.747339  26.116 -1410.084259 -1417.850310 -1425.554866 -1316.429796
11096    gdb_11097                 O=CC1CC(O1)C#C       7.96108    1.084380    1.020280   1.7320   64.50 -0.2519 -0.0372  0.2146  1093.1876  0.104481 -382.485567 -382.477642 -382.476697 -382.519007  27.569 -1427.042690 -1434.513184 -1442.217112 -1334.384711
11097    gdb_11098                 O=CC1CC(O1)C#N       7.10365    1.142560    1.084060   4.0529   59.60 -0.2695 -0.0500  0.2196  1031.1990  0.094274 -398.587729 -398.580211 -398.579267 -398.620918  25.402 -1342.546093 -1349.382803 -1356.494363 -1256.107983
11098    gdb_11099                 C#CC1CN(C1)C=O       6.26722    1.076330    1.018290   3.7525   70.13 -0.2464  0.0201  0.2665  1126.6317  0.118030 -362.633822 -362.625811 -362.624867 -362.667396  27.979 -1507.803098 -1516.108180 -1524.405731 -1408.491641
11099    gdb_11100                 C1C(CN1C=O)C#N       6.26288    1.084330    1.024930   3.4926   64.83 -0.2616  0.0051  0.2667  1095.8814  0.107768 -378.739148 -378.731495 -378.730551 -378.772595  25.888 -1425.291940 -1432.932489 -1440.637045 -1332.278163
11100    gdb_11101                 O=CC1CC(C1)C=O       7.43084    0.923200    0.903140   1.1827   67.06 -0.2530 -0.0448  0.2081  1233.5183  0.128581 -383.743899 -383.735769 -383.734825 -383.777724  28.117 -1588.805725 -1597.924686 -1606.815233 -1483.018375
11101    gdb_11102                 O=CC1CC(N1)C=O       6.41955    1.138270    1.064150   1.4336   62.42 -0.2411 -0.0382  0.2029  1066.2682  0.117547 -399.788156 -399.780334 -399.779389 -399.821419  26.975 -1467.973219 -1476.396273 -1484.693197 -1368.210583
11102    gdb_11103                 O=CC1CC(O1)C=O       6.06651    1.182120    1.123030   4.1304   59.57 -0.2517 -0.0461  0.2056  1028.0738  0.104503 -419.660228 -419.652416 -419.651472 -419.693806  26.177 -1399.968186 -1407.508962 -1415.213518 -1307.140780
11103    gdb_11104                 C1C(CN1C=O)C=O       4.94875    1.155820    1.139150   3.8620   64.32 -0.2496 -0.0414  0.2082  1057.8115  0.118148 -399.811727 -399.803839 -399.802895 -399.845464  26.627 -1482.764234 -1491.145872 -1499.443423 -1383.299037
11104    gdb_11105                 CN=C1CC(O1)C#C       5.80388    1.157260    1.065150   1.8745   71.46 -0.2533  0.0097  0.2631  1113.0377  0.117007 -362.619302 -362.611101 -362.610157 -362.652453  28.972 -1498.691667 -1506.877522 -1515.175074 -1399.114774
11105    gdb_11106                 CN=C1CC(O1)C#N       5.81778    1.162220    1.070360   2.9085   66.13 -0.2711 -0.0120  0.2591  1085.5194  0.106624 -378.722570 -378.714725 -378.713781 -378.755479  26.986 -1414.889095 -1422.409163 -1430.113719 -1321.537719
11106    gdb_11107                 CN=C1CC(O1)C=O       4.63910    1.296930    1.139080   3.0200   65.55 -0.2555 -0.0401  0.2154  1052.2451  0.116877 -399.795399 -399.787203 -399.786259 -399.829079  27.754 -1472.518267 -1480.706632 -1489.004183 -1373.017302
11107    gdb_11108                  CCC1CC(O1)=NC       4.60541    1.161900    0.993530   2.3292   75.41 -0.2446  0.0349  0.2795  1232.9533  0.164367 -365.070146 -365.061169 -365.060225 -365.104345  31.634 -1780.915095 -1792.168214 -1802.837750 -1655.253908
11108    gdb_11109                  CN=C1CC(CO)O1       4.60509    1.193160    1.014170   0.8615   68.00 -0.2528  0.0256  0.2784  1160.0712  0.141311 -400.991004 -400.982448 -400.981503 -401.024814  30.032 -1594.919545 -1604.659112 -1614.142028 -1482.129195
11109    gdb_11110                  CCC1CC(C1)C#C       6.62484    0.967340    0.910130   0.9084   82.14 -0.2528  0.0514  0.3042  1318.8194  0.176002 -311.832788 -311.823946 -311.823002 -311.866221  33.064 -1917.250838 -1929.478478 -1940.741010 -1784.987629
11110    gdb_11111                  CCC1CC(C1)C#N       6.64300    0.969530    0.911460   4.4027   76.56 -0.3021  0.0305  0.3326  1289.2959  0.165902 -327.941636 -327.933173 -327.932229 -327.974933  30.878 -1836.949766 -1848.526052 -1859.195588 -1710.978590
11111    gdb_11112                  CCC1CC(N1)C#N       6.70251    1.004530    0.936190   5.0716   73.00 -0.2477  0.0176  0.2653  1247.3534  0.154438 -343.980062 -343.971722 -343.970778 -344.013187  30.242 -1712.458256 -1723.222545 -1733.299085 -1592.756521
11112    gdb_11113                  CCC1CC(O1)C#C       6.21875    1.057120    0.975290   1.7142   74.85 -0.2518  0.0249  0.2767  1226.3434  0.152004 -347.756606 -347.747954 -347.747010 -347.790414  31.363 -1733.112715 -1743.681849 -1753.758388 -1614.199759
11113    gdb_11114                  CCC1CC(O1)C#N       6.12849    1.065180    0.983900   4.4542   69.41 -0.2769  0.0033  0.2802  1194.6071  0.141745 -363.862563 -363.854283 -363.853338 -363.896054  29.314 -1650.997514 -1660.910901 -1670.393817 -1538.263012
11114    gdb_11115                  CCN1CC(C1)C#N       6.22858    1.004140    0.957440   3.7111   74.08 -0.2341  0.0242  0.2583  1240.2915  0.154218 -343.977789 -343.969527 -343.968583 -344.010838  29.822 -1711.031928 -1721.845163 -1731.921702 -1591.282503
11115    gdb_11116                  COC1CC(C1)C#C       5.39303    1.071060    1.029650   0.9078   74.76 -0.2463  0.0504  0.2967  1189.7421  0.152063 -347.749126 -347.740527 -347.739583 -347.782566  31.384 -1728.418947 -1739.021339 -1749.097879 -1609.275068
11116    gdb_11117                  COC1CC(C1)C#N       5.51905    1.067980    1.027550   3.6627   69.56 -0.2641  0.0308  0.2949  1165.8178  0.141907 -363.857685 -363.849462 -363.848518 -363.890950  29.238 -1647.936525 -1657.885681 -1667.369224 -1535.060206
11117    gdb_11118                  OCC1CC(C1)C#C       6.74298    0.983370    0.923410   1.7306   74.89 -0.2531  0.0499  0.3030  1247.9253  0.152536 -347.753545 -347.744924 -347.743980 -347.786827  31.780 -1731.191909 -1741.780496 -1751.857036 -1611.948884
11118    gdb_11119                  OCC1CC(C1)C#N       6.73871    0.987920    0.926470   4.9825   69.39 -0.2798  0.0290  0.3088  1216.8873  0.142449 -363.862245 -363.854018 -363.853073 -363.895355  29.573 -1650.797966 -1660.744612 -1670.227528 -1537.824384
11119    gdb_11120                  OCC1CC(N1)C#N       6.67614    1.036370    0.961710   5.8908   65.87 -0.2479  0.0165  0.2645  1167.7934  0.131156 -379.900713 -379.892679 -379.891734 -379.933511  28.806 -1526.332811 -1535.511385 -1544.401305 -1419.540820
11120    gdb_11121                  OCC1CC(O1)C#C       6.50251    1.078350    0.986640   2.4149   67.49 -0.2564  0.0134  0.2698  1155.0544  0.129161 -383.678154 -383.669994 -383.669049 -383.711350  29.598 -1547.550146 -1556.650281 -1565.540201 -1441.368093
11121    gdb_11122                  OCC1CC(O1)C#N       6.49875    1.076890    0.988030   3.5396   62.08 -0.2746 -0.0081  0.2665  1130.0999  0.118736 -399.783042 -399.775184 -399.774240 -399.816189  27.655 -1464.764138 -1473.164601 -1481.462153 -1364.928711
11122    gdb_11123                  CCC1CC(C1)C=O       6.08712    0.930880    0.879380   3.1354   76.41 -0.2440 -0.0176  0.2264  1348.8174  0.175835 -349.010843 -349.001948 -349.001004 -349.045093  31.910 -1892.306100 -1904.499855 -1915.762387 -1760.299542
11123    gdb_11124                  CCC1CC(O1)C=O       6.33519    1.035060    0.961610   2.1374   68.76 -0.2427 -0.0303  0.2124  1228.9511  0.151763 -384.935917 -384.927235 -384.926291 -384.970310  30.259 -1708.956128 -1719.505809 -1729.582349 -1590.154242
11124    gdb_11125                  CCC1CN(C1)C=O       6.55830    0.970780    0.906290   4.4213   74.51 -0.2381  0.0284  0.2664  1301.3676  0.165248 -365.079259 -365.070452 -365.069508 -365.114166  30.588 -1786.633585 -1797.993380 -1808.662916 -1661.416674
11125    gdb_11126                  COC1CC(C1)C=O       6.61410    0.963480    0.917210   2.8786   69.88 -0.2487 -0.0210  0.2276  1264.8314  0.151926 -384.926844 -384.918218 -384.917274 -384.960796  30.289 -1703.262739 -1713.847561 -1723.924100 -1584.184121
11126    gdb_11127                  COC1CN(C1)C=O       7.27236    1.004710    0.933610   4.8966   68.15 -0.2413  0.0246  0.2659  1228.0225  0.141236 -400.993126 -400.984576 -400.983632 -401.027708  28.994 -1596.251119 -1605.994451 -1615.477995 -1483.945206
11127    gdb_11128                  OCC1CC(C1)C=O       6.10596    0.940930    0.894940   3.1956   69.47 -0.2454 -0.0218  0.2236  1277.6353  0.152567 -384.931331 -384.922736 -384.921792 -384.965227  30.522 -1706.078372 -1716.682646 -1726.759186 -1586.964613
11128    gdb_11129                  OCC1CC(O1)C=O       6.63987    1.051340    0.968130   1.3214   61.36 -0.2506 -0.0374  0.2132  1159.6378  0.128836 -420.857110 -420.848881 -420.847937 -420.891016  28.570 -1523.170793 -1532.227003 -1541.117551 -1417.178248
11129    gdb_11130                  C1C(CN1C=O)CO       6.59358    0.989880    0.926240   4.2563   67.33 -0.2390  0.0278  0.2668  1224.0619  0.141864 -400.999723 -400.991159 -400.990215 -401.034337  29.270 -1600.390796 -1610.125343 -1619.608887 -1488.104963
11130    gdb_11131                   CCC1CC(C1)OC       5.94045    0.941960    0.893010   1.0550   79.25 -0.2427  0.0859  0.3286  1392.6622  0.199259 -350.191571 -350.182239 -350.181295 -350.225818  33.991 -2005.371927 -2019.068566 -2031.517089 -1859.992524
11131    gdb_11132                   CCC1CC(CC)C1       5.88500    0.875330    0.825050   0.0760   86.22 -0.2768  0.0888  0.3656  1519.2786  0.223179 -314.276853 -314.267264 -314.266319 -314.311385  35.627 -2195.220382 -2210.533484 -2224.167372 -2036.904882
11132    gdb_11133                   CCC1CC(CC)O1       3.73795    1.157010    1.002080   1.4671   78.97 -0.2394  0.0879  0.3273  1291.1598  0.199324 -350.206204 -350.196836 -350.195892 -350.240839  34.021 -2014.554266 -2028.228315 -2040.676838 -1869.418337
11133    gdb_11134                   CCC1CC(CO)C1       6.05664    0.877810    0.828370   1.2217   79.08 -0.2606  0.0774  0.3380  1453.3247  0.199779 -350.197067 -350.187699 -350.186755 -350.231443  34.332 -2008.820716 -2022.494765 -2034.943289 -1863.522262
11134    gdb_11135                   CCC1CC(CO)O1       3.58485    1.232730    1.050820   2.5687   71.41 -0.2462  0.0716  0.3177  1195.2419  0.176536 -386.127953 -386.119076 -386.118132 -386.162097  32.257 -1829.117826 -1841.322249 -1852.584781 -1696.788729
11135    gdb_11136                   COC1CC(C1)OC       6.12381    0.993540    0.946500   0.3662   72.84 -0.2411  0.0812  0.3223  1297.6876  0.175282 -386.107357 -386.098286 -386.097342 -386.141404  32.373 -1816.193651 -1828.276337 -1839.538868 -1683.803685
11136    gdb_11137                   COC1CC(CO)C1       6.41972    0.915290    0.864020   1.6861   72.53 -0.2444  0.0760  0.3204  1365.0142  0.175883 -386.113523 -386.104401 -386.103457 -386.147729  32.700 -1820.062872 -1832.113554 -1843.376086 -1687.772679
11137    gdb_11138                   OCC1CC(CO)C1       6.21790    0.881300    0.832760   1.8134   71.99 -0.2604  0.0731  0.3335  1386.5465  0.176362 -386.117347 -386.108194 -386.107250 -386.151591  33.045 -1822.462466 -1834.493696 -1845.756228 -1690.196119
11138    gdb_11139                   OCC1CC(CO)O1       3.55278    1.281460    1.081970   2.1763   64.02 -0.2543  0.0541  0.3085  1117.9249  0.153507 -422.049130 -422.040646 -422.039701 -422.082925  30.674 -1643.322452 -1653.995752 -1664.071664 -1523.889291
11139    gdb_11140                N=C1OC(C=C1)C#C       4.96773    1.516990    1.286570   3.0680   68.44 -0.2563 -0.0375  0.2188   914.3501  0.095493 -361.443065 -361.436211 -361.435267 -361.474265  25.698 -1388.443984 -1395.697988 -1402.809547 -1301.013782
11140    gdb_11141        [NH2+]=C1O[C-](C=C1)C#N       6.02118    1.411470    1.144550   6.2506   68.57 -0.2112 -0.0269  0.1844   951.6972  0.085426 -377.565539 -377.558737 -377.557793 -377.596462  25.183 -1316.693350 -1323.090804 -1329.609367 -1235.466702
11141    gdb_11142                O=C1CC(C=C1)C#C       5.27816    1.356340    1.173490   3.0388   70.13 -0.2435 -0.0521  0.1914   981.0909  0.106723 -345.403191 -345.396017 -345.395073 -345.434983  26.734 -1512.026861 -1519.969243 -1527.673798 -1418.590771
11142    gdb_11143                O=C1CC(C=C1)C#N       5.27912    1.367720    1.179640   2.9462   64.83 -0.2618 -0.0700  0.1918   953.6675  0.096479 -361.509419 -361.502624 -361.501680 -361.540982  24.636 -1430.081716 -1437.372743 -1444.484302 -1342.879300
11143    gdb_11144                O=C1NC(C=C1)C#C       4.89054    1.480230    1.265410   3.8073   65.98 -0.2505 -0.0357  0.2148   921.3268  0.095656 -361.467361 -361.460299 -361.459355 -361.498840  26.268 -1403.689942 -1410.813424 -1417.924984 -1316.434816
11144    gdb_11145                O=C1OC(C=C1)C#C       5.04435    1.517060    1.289220   4.5306   62.39 -0.2753 -0.0525  0.2227   894.8728  0.083354 -381.344039 -381.337348 -381.336404 -381.375136  24.692 -1338.575216 -1345.042951 -1351.561515 -1257.817945
11145    gdb_11146                N=C1CN=C(N1)C#C       6.09574    1.386670    1.137610   3.6210   70.32 -0.2349 -0.0439  0.1910   975.6267  0.095891 -357.631921 -357.624752 -357.623807 -357.663379  26.514 -1346.077714 -1353.133425 -1360.244357 -1258.449219
11146    gdb_11147                N=C1CN=C(N1)C#N       6.12677    1.390680    1.141400   2.5729   64.29 -0.2580 -0.0701  0.1879   950.0150  0.085342 -373.731295 -373.724438 -373.723494 -373.762600  24.631 -1259.831622 -1266.193935 -1272.712499 -1178.484492
11147    gdb_11148                C#CC1=CNC(=O)C1       6.78137    1.274960    1.080350   2.6554   71.97 -0.2115 -0.0296  0.1819  1008.2909  0.095350 -361.482406 -361.475279 -361.474335 -361.513688  26.768 -1413.130815 -1420.213509 -1427.325069 -1325.752069
11148    gdb_11149                C1C(=CNC1=O)C#N       6.81800    1.280180    1.085040   3.5915   65.32 -0.2432 -0.0534  0.1898   980.1159  0.085316 -377.587813 -377.581121 -377.580177 -377.618883  24.397 -1330.670485 -1337.136965 -1343.655529 -1249.536081
11149    gdb_11150                C#CC1=CCC(=O)C1       5.94726    1.283810    1.069750   2.2653   73.35 -0.2408 -0.0318  0.2090  1033.2167  0.105875 -345.408733 -345.401430 -345.400486 -345.440552  27.247 -1515.504516 -1523.365949 -1531.070504 -1422.085369
11150    gdb_11151                C1C=C(CC1=O)C#N       5.98426    1.286580    1.072880   2.7311   66.79 -0.2654 -0.0571  0.2083  1006.4012  0.095624 -361.512854 -361.505918 -361.504973 -361.544500  25.119 -1432.237209 -1439.439758 -1446.550690 -1345.086877
11151    gdb_11152                C#CC1=CCC(=O)N1       5.86943    1.364490    1.114710   3.1285   70.12 -0.2200 -0.0364  0.1836   986.3347  0.095062 -361.479296 -361.472146 -361.471202 -361.510638  26.809 -1411.179262 -1418.247524 -1425.359083 -1323.838167
11152    gdb_11153                C1C=C(NC1=O)C#N       5.91358    1.367600    1.118370   2.1411   63.86 -0.2466 -0.0616  0.1850   960.1125  0.084672 -377.580878 -377.574071 -377.573127 -377.612074  24.759 -1326.318710 -1332.713027 -1339.231590 -1245.263373
11153    gdb_11154                C#CC1=NCC(=O)N1       6.14198    1.389990    1.141460   2.9044   64.87 -0.2539 -0.0523  0.2016   953.9054  0.083899 -377.535723 -377.528858 -377.527914 -377.566843  25.312 -1297.983541 -1304.341462 -1310.860026 -1216.880513
11154    gdb_11155                C#CC1=NCC(=O)O1       6.10981    1.444220    1.176610   2.1429   60.89 -0.2812 -0.0617  0.2195   920.9153  0.071492 -397.409737 -397.403154 -397.402210 -397.440657  23.905 -1231.197131 -1236.843457 -1242.769024 -1156.706165
11155    gdb_11156                N=C1OCC(=C1)C#C       6.60101    1.312560    1.102460   3.2492   75.17 -0.2448 -0.0615  0.1833   999.0942  0.095785 -361.456419 -361.449522 -361.448578 -361.487520  25.761 -1396.823739 -1404.050760 -1411.162319 -1309.331414
11156    gdb_11157                N=C1OCC(=C1)C#N       6.53039    1.321460    1.106730   2.0880   68.10 -0.2715 -0.0872  0.1843   972.0673  0.085465 -377.557380 -377.550840 -377.549896 -377.588313  23.673 -1311.573504 -1318.135365 -1324.653929 -1230.353131
11157    gdb_11158                C#CC1=CC(=O)CC1       5.70140    1.304500    1.075630   3.6356   76.83 -0.2410 -0.0700  0.1711  1029.6762  0.106805 -345.416484 -345.409240 -345.408296 -345.448222  26.809 -1520.368338 -1528.266794 -1535.971350 -1426.898363
11158    gdb_11159                C1CC(=O)C=C1C#N       5.65406    1.312410    1.079290   2.4350   69.27 -0.2631 -0.0948  0.1684  1003.0939  0.096422 -361.517779 -361.510872 -361.509928 -361.549374  24.789 -1435.327691 -1442.548437 -1449.659997 -1348.145356
11159    gdb_11160                C#CC1=CC(=O)NC1       6.43302    1.302260    1.090410   4.1320   71.61 -0.2486 -0.0578  0.1909  1001.2701  0.095650 -361.481296 -361.474070 -361.473125 -361.512925  26.454 -1412.434280 -1419.454851 -1426.565783 -1325.273280
11160    gdb_11161                 N=C1CC(CO1)C#C       5.88786    1.293220    1.105700   2.6137   68.76 -0.2627  0.0205  0.2832  1025.9506  0.119403 -362.650288 -362.642959 -362.642015 -362.682023  27.392 -1518.135661 -1526.868704 -1535.166256 -1417.670215
11161    gdb_11162                 N=C1CC(CO1)C#N       3.86961    1.572370    1.412650   4.2676   62.79 -0.2755  0.0012  0.2767   893.2892  0.109047 -378.754559 -378.747606 -378.746662 -378.786247  25.224 -1434.962481 -1443.042287 -1450.746842 -1340.844916
11162    gdb_11163                 N=C1CCC(O1)C#C       3.94831    1.580850    1.385900   2.9421   67.91 -0.2616  0.0221  0.2837   918.1805  0.119305 -362.649501 -362.642234 -362.641290 -362.681259  27.293 -1517.641812 -1526.413760 -1534.711311 -1417.190798
11163    gdb_11164                 N=C1CCC(O1)C#N       4.01062    1.585470    1.385780   3.5520   62.93 -0.2824  0.0017  0.2841   895.5916  0.108807 -378.753966 -378.747019 -378.746075 -378.785588  25.357 -1434.590368 -1442.673939 -1450.378494 -1340.431388
11164    gdb_11165                 N=C1COC(O1)C#C       4.13255    1.634070    1.433680   1.8403   60.53 -0.2735  0.0095  0.2830   868.2547  0.095135 -398.566780 -398.559740 -398.558796 -398.598435  25.679 -1329.400407 -1336.537067 -1343.648626 -1241.999698
11165    gdb_11166                 N=C1COC(O1)C#N       4.18110    1.641900    1.438380   2.4046   55.72 -0.2964 -0.0107  0.2858   845.2736  0.084543 -414.668982 -414.662240 -414.661296 -414.700493  23.844 -1244.928910 -1251.363388 -1257.881951 -1163.815214
11166    gdb_11167                 N=C1NC(CO1)C#C       3.97153    1.615130    1.413170   3.3138   64.61 -0.2366  0.0221  0.2587   891.3132  0.108362 -378.702343 -378.695205 -378.694260 -378.733917  26.648 -1402.196471 -1410.160188 -1417.864116 -1308.007370
11167    gdb_11168                 N=C1NC(CO1)C#N       4.05000    1.614270    1.413830   3.6249   59.78 -0.2557  0.0009  0.2566   869.2326  0.097832 -394.806673 -394.799852 -394.798908 -394.838091  24.750 -1319.060314 -1326.333770 -1333.445330 -1231.150695
11168    gdb_11169                 N=C1OCC(O1)C#C       4.23813    1.609710    1.406680   4.1366   61.04 -0.2590  0.0083  0.2673   877.5577  0.095579 -398.576323 -398.569320 -398.568375 -398.608012  25.472 -1335.388725 -1342.548603 -1349.659535 -1248.009352
11169    gdb_11170                 N=C1OCC(O1)C#N       4.31636    1.612010    1.406840   4.5939   56.17 -0.2795 -0.0140  0.2655   855.2710  0.085078 -414.678492 -414.671819 -414.670875 -414.710001  23.552 -1250.896521 -1257.374296 -1263.892860 -1169.781570
11170    gdb_11171                 O=C1CC(CN1)C#C       5.63969    1.286320    1.094940   3.3382   67.51 -0.2434  0.0276  0.2710  1028.5656  0.119703 -362.676625 -362.669203 -362.668259 -362.708422  27.758 -1534.662366 -1543.337050 -1551.634602 -1434.235825
11171    gdb_11172                 O=C1CC(CN1)C#N       5.62759    1.295660    1.100920   2.9458   62.44 -0.2607  0.0109  0.2717  1000.0904  0.109444 -378.782980 -378.775917 -378.774973 -378.814608  25.676 -1452.796914 -1460.807694 -1468.512250 -1358.641699
11172    gdb_11173                 O=C1CC(CO1)C#C       5.90917    1.292290    1.107940   3.8040   63.43 -0.2671  0.0051  0.2722  1005.4596  0.107264 -382.552229 -382.545062 -382.544118 -382.583868  26.422 -1468.873695 -1476.819841 -1484.524397 -1375.085572
11173    gdb_11174                 O=C1CC(CO1)C#N       5.88174    1.301840    1.113820   1.4464   58.46 -0.2888 -0.0118  0.2770   977.4224  0.096959 -398.657221 -398.650405 -398.649461 -398.688699  24.370 -1386.152948 -1393.430170 -1400.541730 -1298.641171
11174    gdb_11175                 O=C1CCC(C1)C#C       3.55127    1.551400    1.401710   2.6372   69.49 -0.2399 -0.0184  0.2215   935.9521  0.130019 -346.606448 -346.598917 -346.597972 -346.638532  28.506 -1639.229838 -1648.725304 -1657.615224 -1532.606019
11175    gdb_11176                 O=C1CCC(C1)C#N       3.67443    1.535330    1.386370   3.9931   64.53 -0.2558 -0.0336  0.2222   918.3859  0.119722 -362.713622 -362.706432 -362.705488 -362.745571  26.452 -1557.878316 -1566.698583 -1574.996134 -1457.547157
11176    gdb_11177                 O=C1CCC(N1)C#C       3.88500    1.538810    1.340740   3.4532   66.75 -0.2437  0.0214  0.2652   932.6668  0.119674 -362.675655 -362.668274 -362.667330 -362.707572  27.640 -1534.053682 -1542.754094 -1551.051646 -1433.702443
11177    gdb_11178                 O=C1CCC(O1)C#C       3.97398    1.584910    1.385270   4.1984   62.76 -0.2690  0.0079  0.2768   900.0279  0.107131 -382.551415 -382.544295 -382.543351 -382.583090  26.337 -1468.362902 -1476.338542 -1484.043097 -1374.597370
11178    gdb_11179                 O=C1CCC(O1)C#N       4.04269    1.587180    1.383070   4.5518   57.88 -0.2888 -0.0110  0.2778   878.3706  0.096619 -398.655060 -398.648254 -398.647309 -398.686613  24.414 -1384.796901 -1392.080398 -1399.191330 -1297.332187
11179    gdb_11180                 O=C1CNC(C1)C#C       3.64127    1.579170    1.435330   2.5975   66.15 -0.2428 -0.0217  0.2212   906.4205  0.118777 -362.643539 -362.636137 -362.635193 -362.675470  27.761 -1513.900603 -1522.587838 -1530.885389 -1413.558149
11180    gdb_11181                 O=C1CNC(C1)C#N       3.74517    1.569120    1.425860   3.1680   61.28 -0.2619 -0.0373  0.2246   887.4442  0.108363 -378.749899 -378.742818 -378.741873 -378.781693  25.807 -1432.038289 -1440.037774 -1447.741702 -1337.987240
11181    gdb_11182                 O=C1COC(C1)C#C       3.71633    1.592650    1.438180   1.6850   62.53 -0.2487 -0.0298  0.2189   889.7967  0.105890 -382.520362 -382.513066 -382.512122 -382.552295  26.911 -1448.876865 -1456.742063 -1464.446619 -1355.273230
11182    gdb_11183                 O=C1COC(C1)C#N       3.85195    1.573880    1.421220   3.0454   57.72 -0.2671 -0.0466  0.2205   873.4173  0.095460 -398.624994 -398.618010 -398.617066 -398.656812  24.965 -1365.930216 -1373.102016 -1380.213576 -1278.631791
11183    gdb_11184                 O=C1COC(O1)C#C       4.20575    1.628300    1.422590   2.7972   55.70 -0.2822 -0.0063  0.2760   853.4151  0.082910 -418.467533 -418.460640 -418.459696 -418.499117  24.719 -1279.392960 -1285.733311 -1292.251874 -1198.685262
11184    gdb_11185                 O=C1COC(O1)C#N       4.26279    1.634310    1.427130   2.9868   50.97 -0.3043 -0.0273  0.2770   830.6433  0.072328 -434.568646 -434.562061 -434.561117 -434.600056  22.888 -1194.238106 -1199.882549 -1205.808117 -1119.798596
11185    gdb_11186                 O=C1NC(CO1)C#C       4.13822    1.586150    1.387010   4.6049   59.45 -0.2723  0.0146  0.2869   881.0578  0.096391 -398.609525 -398.602547 -398.601602 -398.641065  25.530 -1356.223279 -1363.398844 -1370.509776 -1268.750407
11186    gdb_11187                 O=C1NCC(N1)C#C       4.03553    1.580720    1.382250   3.7572   63.17 -0.2518  0.0271  0.2788   897.4376  0.108849 -378.732250 -378.725082 -378.724138 -378.763741  26.865 -1420.963383 -1428.908274 -1436.612830 -1326.722198
11187    gdb_11188                 O=C1NCC(N1)C#N       4.09570    1.586520    1.388900   4.3166   58.30 -0.2687  0.0060  0.2747   873.0252  0.098396 -394.837229 -394.830394 -394.829450 -394.868548  24.916 -1338.234479 -1345.499150 -1352.610710 -1250.262737
11188    gdb_11189                 O=C1NCC(O1)C#C       5.31069    1.430690    1.195520   4.8037   60.28 -0.2682  0.0098  0.2780   943.7013  0.096147 -398.609447 -398.602419 -398.601475 -398.640965  25.717 -1356.174333 -1363.318523 -1370.430083 -1268.687656
11189    gdb_11190                 O=C1NCC(O1)C#N       5.28108    1.444630    1.205900   4.8246   55.27 -0.2869 -0.0135  0.2735   915.7375  0.085674 -414.711880 -414.705162 -414.704217 -414.743292  23.794 -1271.847791 -1278.297329 -1284.815265 -1190.671972
11190    gdb_11191                 O=C1OCC(O1)C#C       4.41269    1.584380    1.377260   4.9646   56.08 -0.2942 -0.0002  0.2940   867.9362  0.083689 -418.484351 -418.477512 -418.476567 -418.516061  24.299 -1289.946406 -1296.320642 -1302.838578 -1209.317775
11191    gdb_11192                 O=C1OCC(O1)C#N       4.49909    1.584720    1.374070   4.6964   51.30 -0.3177 -0.0237  0.2940   846.5870  0.073188 -434.585489 -434.578976 -434.578032 -434.617020  22.388 -1204.807240 -1210.496864 -1216.422431 -1130.443658
11192    gdb_11193                N=C1OCC(C=O)=C1       6.58340    1.300870    1.093680   0.3271   67.47 -0.2641 -0.0948  0.1693   993.7998  0.096101 -398.632143 -398.625328 -398.624384 -398.663482  24.445 -1370.416278 -1377.694127 -1384.805686 -1282.817276
11193    gdb_11194                C1CC(=O)C=C1C=O       5.81168    1.277150    1.060620   0.5692   68.12 -0.2540 -0.0996  0.1544  1028.3280  0.106946 -382.590930 -382.583730 -382.582786 -382.622992  25.606 -1493.158921 -1501.084359 -1508.788915 -1399.636234
11194    gdb_11195                N=C1CN=C(N1)C=O       6.51651    1.315510    1.101980   3.7117   63.38 -0.2462 -0.0877  0.1586   990.6901  0.095612 -394.802386 -394.795153 -394.794209 -394.834320  25.562 -1316.370182 -1323.385106 -1330.496665 -1228.784359
11195    gdb_11196                C1C=C(CC1=O)C=O       5.00139    1.349640    1.076830   3.3768   66.35 -0.2537 -0.0691  0.1847  1016.5036  0.106166 -382.587232 -382.580050 -382.579106 -382.619259  25.886 -1490.838392 -1498.775126 -1506.479682 -1397.293743
11196    gdb_11197                C1C=C(NC1=O)C=O       4.81551    1.480280    1.140170   3.5942   63.96 -0.2389 -0.0770  0.1619   958.2576  0.095610 -398.660498 -398.653589 -398.652645 -398.691875  25.231 -1388.209295 -1395.428159 -1402.539718 -1300.634139
11197    gdb_11198                C1C(=CNC1=O)C=O       5.60167    1.338640    1.087650   4.3210   65.74 -0.2413 -0.0598  0.1815   990.3572  0.095968 -398.664270 -398.657383 -398.656439 -398.695638  25.048 -1390.576259 -1397.808928 -1404.920487 -1302.995456
11198    gdb_11199              C1C(=O)NC(=N1)C=O       6.57421    1.317370    1.104940   2.0775   57.91 -0.2627 -0.0942  0.1685   968.4270  0.083617 -414.706037 -414.699100 -414.698156 -414.737642  24.385 -1268.181256 -1274.493369 -1281.011933 -1187.126546
11199    gdb_11200              C1C(=O)OC(=N1)C=O       6.50771    1.366520    1.137310   0.7636   53.54 -0.2851 -0.1017  0.1834   935.5491  0.071329 -434.582126 -434.575484 -434.574540 -434.613476  22.996 -1202.696927 -1208.305603 -1214.231170 -1128.219766
11200    gdb_11201        [NH2+]=C1O[C-](C=O)C=C1       4.90416    1.516450    1.159330   5.2676   69.60 -0.2077 -0.0399  0.1678   954.3623  0.096207 -398.643887 -398.636929 -398.635985 -398.675032  25.802 -1377.785743 -1384.973859 -1392.085418 -1290.065005
11201    gdb_11202                O=CC1CC(=O)C=C1       5.03976    1.373190    1.202820   2.6835   64.65 -0.2496 -0.0553  0.1943   960.4716  0.106588 -382.581994 -382.574811 -382.573867 -382.614383  25.508 -1487.551500 -1495.487606 -1503.192162 -1394.234009
11202    gdb_11203                 N=C1CC(CO1)C=O       4.42932    1.386770    1.231080   2.2392   63.07 -0.2622 -0.0362  0.2260   972.1539  0.119137 -399.826346 -399.818919 -399.817975 -399.859041  26.277 -1491.937788 -1500.608707 -1508.906259 -1391.818727
11203    gdb_11204                 N=C1CCC(O1)C=O       3.43855    1.812160    1.506040   4.2440   62.69 -0.2569 -0.0389  0.2179   864.5879  0.119154 -399.827614 -399.820373 -399.819429 -399.859791  26.095 -1492.733469 -1501.521105 -1509.818657 -1392.289359
11204    gdb_11205                 N=C1COC(O1)C=O       4.82910    1.449890    1.236020   1.0086   56.57 -0.2614 -0.0524  0.2090   929.8581  0.094657 -435.745310 -435.738037 -435.737093 -435.778022  24.934 -1304.753736 -1311.743559 -1318.855118 -1217.760281
11205    gdb_11206                 N=C1NC(CO1)C=O       3.58282    1.807900    1.432940   4.5172   59.45 -0.2394 -0.0469  0.1926   860.9910  0.108115 -415.881901 -415.874800 -415.873856 -415.913798  25.479 -1378.194879 -1386.181186 -1393.885742 -1283.952440
11206    gdb_11207                 N=C1OCC(O1)C=O       4.71410    1.511730    1.344940   2.6155   55.47 -0.2632 -0.0556  0.2076   888.6452  0.095370 -435.756849 -435.749838 -435.748894 -435.789019  24.431 -1311.994562 -1319.148792 -1326.260352 -1224.660997
11207    gdb_11208                 O=CC1CC(=O)CN1       3.88240    1.530210    1.426650   2.4341   61.11 -0.2397 -0.0408  0.1989   900.7210  0.118619 -399.824021 -399.816658 -399.815714 -399.856342  26.545 -1490.478830 -1499.189910 -1507.487461 -1390.125080
11208    gdb_11209                 O=CC1CC(=O)CO1       3.63005    1.629560    1.337520   2.3105   57.45 -0.2549 -0.0478  0.2071   901.0728  0.105583 -419.700088 -419.692741 -419.691796 -419.732697  25.858 -1424.980695 -1432.813263 -1440.517191 -1331.545233
11209    gdb_11210                 O=CC1CCC(=O)C1       5.16502    1.206690    1.029820   1.7309   66.18 -0.2474 -0.0309  0.2165  1085.2912  0.129834 -383.785617 -383.778021 -383.777077 -383.818324  27.461 -1614.984145 -1624.438196 -1633.328743 -1508.495240
11210    gdb_11211                 O=CC1CCC(=O)N1       4.00572    1.536020    1.195950   4.4496   62.40 -0.2481 -0.0404  0.2077   964.8983  0.119395 -399.855995 -399.848579 -399.847634 -399.888304  26.614 -1510.542802 -1519.220624 -1527.517548 -1410.181523
11211    gdb_11212                 O=CC1CCC(=O)O1       4.43986    1.478500    1.302800   2.5286   57.35 -0.2706 -0.0499  0.2207   917.3842  0.106866 -419.731473 -419.724313 -419.723369 -419.763767  25.297 -1444.675065 -1452.624977 -1460.329532 -1351.041937
11212    gdb_11213                 O=CC1CNC(=O)C1       4.54320    1.348450    1.181480   2.9921   62.12 -0.2507 -0.0328  0.2179   988.0883  0.119499 -399.853266 -399.845746 -399.844802 -399.886068  26.600 -1508.830330 -1517.442891 -1525.740443 -1408.778413
11213    gdb_11214                 O=CC1CNC(=O)N1       3.57660    1.785090    1.414570   5.1737   58.04 -0.2543 -0.0429  0.2115   863.5762  0.108671 -415.912620 -415.905528 -415.904584 -415.944375  25.620 -1397.471328 -1405.463283 -1413.167838 -1303.139783
11214    gdb_11215                 O=CC1CNC(=O)O1       4.73245    1.494750    1.324590   3.2891   54.14 -0.2718 -0.0505  0.2213   889.9510  0.096024 -435.790242 -435.783232 -435.782288 -435.822224  24.601 -1332.948970 -1340.103828 -1347.215387 -1245.497433
11215    gdb_11216                 O=CC1COC(=O)C1       4.62379    1.361370    1.205170   2.4794   58.05 -0.2683 -0.0427  0.2256   963.2626  0.106954 -419.728054 -419.720764 -419.719820 -419.760779  25.333 -1442.529612 -1450.397947 -1458.102503 -1349.166940
11216    gdb_11217                 O=CC1COC(=O)N1       3.66282    1.793900    1.422170   5.3940   54.40 -0.2690 -0.0529  0.2161   845.9481  0.096206 -435.789161 -435.782244 -435.781300 -435.820974  24.340 -1332.270633 -1339.483849 -1346.595408 -1244.713047
11217    gdb_11218                 O=CC1COC(=O)O1       4.84563    1.499810    1.326050   3.5900   50.62 -0.2840 -0.0621  0.2219   875.4769  0.083483 -455.664350 -455.657522 -455.656578 -455.696451  23.260 -1266.221546 -1272.602057 -1279.120621 -1185.582247
11218    gdb_11219                 O=CC1OCC(=O)O1       5.38739    1.385590    1.166650   2.1764   51.96 -0.2752 -0.0595  0.2157   940.3735  0.082436 -455.646208 -455.639106 -455.638162 -455.678848  23.959 -1254.837277 -1261.045851 -1267.564415 -1174.536206
11219    gdb_11220                 C1CN(CC1=O)C=O       4.43461    1.446990    1.143250   3.8348   63.20 -0.2511 -0.0360  0.2150   988.3680  0.119315 -399.851389 -399.844054 -399.843110 -399.883793  26.181 -1507.652496 -1516.381146 -1524.678698 -1407.350830
11220    gdb_11221                 CC1=CC(CC1)C#C       4.64660    1.285490    1.079790   1.1395   80.82 -0.2342  0.0244  0.2587  1122.0501  0.153220 -310.657323 -310.649124 -310.648180 -310.689791  30.926 -1807.487591 -1818.341614 -1828.418154 -1687.989797
11221    gdb_11222                 CC1=CC(CC1)C#N       4.64254    1.296240    1.087370   4.6310   75.31 -0.2531  0.0068  0.2598  1092.0741  0.143068 -326.766583 -326.758749 -326.757805 -326.798921  28.775 -1727.445053 -1737.638937 -1747.122480 -1614.243057
11222    gdb_11223                 CC1=CC(NC1)C#N       4.24245    1.409040    1.231590   3.7140   71.41 -0.2380  0.0001  0.2381  1008.0386  0.131580 -342.802506 -342.794746 -342.793802 -342.834766  28.226 -1601.382888 -1610.734027 -1619.624574 -1494.509320
11223    gdb_11224                 CC1=CC(OC1)C#C       4.46936    1.386260    1.198270   2.0882   73.32 -0.2409  0.0131  0.2540  1030.4799  0.128927 -346.572754 -346.564707 -346.563762 -346.605370  29.367 -1618.086550 -1627.258221 -1636.148141 -1511.796565
11224    gdb_11225                 CC1=CC(OC1)C#N       4.47167    1.400620    1.212170   4.8919   67.94 -0.2612 -0.0068  0.2544  1000.3131  0.118717 -362.679876 -362.672214 -362.671270 -362.712204  27.296 -1536.702398 -1545.226480 -1553.524031 -1436.609064
11225    gdb_11226                 CC1=NC(CO1)C#C       4.80078    1.410680    1.211200   1.3958   68.33 -0.2519  0.0188  0.2708   998.2507  0.118138 -362.649422 -362.641535 -362.640591 -362.682304  28.159 -1517.592238 -1525.975131 -1534.272683 -1417.846545
11226    gdb_11227                 NC1=NC(CN1)C#N       4.92066    1.415890    1.191650   6.1499   63.64 -0.2357  0.0246  0.2604   965.1823  0.110225 -374.932397 -374.925164 -374.924220 -374.964258  26.557 -1385.682317 -1393.585792 -1401.290348 -1291.313121
11227    gdb_11228                 NC1=NC(CO1)C#C       5.13379    1.407690    1.203740   1.8531   64.73 -0.2309  0.0376  0.2685   969.4278  0.107775 -378.705633 -378.698088 -378.697143 -378.738031  27.728 -1404.260976 -1411.969296 -1419.673224 -1310.588942
11228    gdb_11229                 NC1=NC(CO1)C#N       4.74215    1.476000    1.273410   4.4908   59.49 -0.2494  0.0184  0.2678   918.5814  0.097463 -394.813310 -394.806116 -394.805172 -394.845486  25.702 -1323.225091 -1330.264487 -1337.376046 -1235.791124
11229    gdb_11230                 CC1=CC(CC1)C=O       4.71289    1.217430    1.025310   3.3608   76.01 -0.2359 -0.0217  0.2141  1150.9304  0.153297 -347.836972 -347.828778 -347.827834 -347.870172  29.635 -1783.543103 -1794.399636 -1804.476176 -1664.248622
11230    gdb_11231                 CC1=CC(OC1)C=O       4.19930    1.431490    1.308730   3.5588   68.41 -0.2283 -0.0253  0.2030   983.6426  0.128920 -383.752119 -383.744194 -383.743250 -383.784911  28.056 -1593.963849 -1603.211449 -1612.101996 -1487.528282
11231    gdb_11232                 CC1=CN(CC1)C=O       4.32189    1.398240    1.078000   4.1220   76.22 -0.2033  0.0030  0.2063  1083.3463  0.142710 -363.908366 -363.900293 -363.899348 -363.941734  28.574 -1679.739309 -1689.782591 -1699.265507 -1566.927624
11232    gdb_11233                 CC1=NC(CO1)C=O       4.68029    1.423920    1.261090   1.9702   62.86 -0.2445 -0.0310  0.2136   971.1293  0.118279 -399.832089 -399.824350 -399.823406 -399.864945  26.835 -1495.541572 -1504.016709 -1512.314260 -1395.523540
11233    gdb_11234                 NC1=NC(CO1)C=O       4.73068    1.459230    1.291110   2.1979   59.25 -0.2271 -0.0240  0.2031   927.3655  0.107916 -415.888696 -415.881288 -415.880344 -415.921047  26.444 -1382.458803 -1390.252465 -1397.957020 -1288.501253
11234    gdb_11235                 CC1=CCC(C1)C#C       5.15963    1.242440    1.054790   0.9136   80.46 -0.2326  0.0273  0.2599  1132.4152  0.153196 -310.658209 -310.650032 -310.649088 -310.690672  30.904 -1808.043564 -1818.911393 -1828.987932 -1688.542633
11235    gdb_11236                 CC1=CCC(C1)C#N       5.14461    1.252500    1.061810   4.3281   75.11 -0.2479  0.0129  0.2607  1102.3645  0.143071 -326.767307 -326.759504 -326.758560 -326.799617  28.742 -1727.899370 -1738.112706 -1747.596250 -1614.679803
11236    gdb_11237                 CC1=NCC(O1)C#C       4.59152    1.455950    1.234980   0.9587   68.42 -0.2495  0.0179  0.2674   984.8598  0.118053 -362.650759 -362.642927 -362.641983 -362.683498  28.147 -1518.431218 -1526.848624 -1535.146175 -1418.595791
11237    gdb_11238                 CC1=NCC(O1)C#N       4.54537    1.478480    1.252850   3.1796   63.31 -0.2706 -0.0034  0.2671   953.9676  0.107708 -378.755457 -378.748000 -378.747056 -378.787893  26.109 -1435.525984 -1443.289525 -1450.994081 -1341.877796
11238    gdb_11239                 NC1=NCC(N1)C#N       4.21859    1.527770    1.313360   4.1637   63.29 -0.2331  0.0109  0.2440   919.6458  0.110185 -374.931661 -374.924470 -374.923525 -374.963366  26.524 -1385.220470 -1393.150301 -1400.854229 -1290.753383
11239    gdb_11240                 NC1=NCC(O1)C#C       4.59690    1.496210    1.269690   1.3998   64.64 -0.2274  0.0212  0.2486   940.7449  0.107722 -378.706477 -378.698977 -378.698032 -378.738877  27.657 -1404.790593 -1412.527152 -1420.231080 -1311.119815
11240    gdb_11241                 NC1=NCC(O1)C#N       4.51241    1.528890    1.297850   2.9939   59.59 -0.2451  0.0006  0.2457   906.8189  0.097353 -394.811561 -394.804441 -394.803497 -394.843489  25.660 -1322.127578 -1329.213409 -1336.324969 -1234.537989
11241    gdb_11242                 CC1=CCC(C1)C=O       5.15910    1.179380    1.008890   3.0313   75.36 -0.2390 -0.0177  0.2213  1159.3606  0.153215 -347.836752 -347.828585 -347.827641 -347.869922  29.630 -1783.405051 -1794.278527 -1804.355066 -1664.091745
11242    gdb_11243                 CC1=CCN(C1)C=O       6.04262    1.246140    1.053300   4.4375   72.49 -0.2332  0.0117  0.2449  1099.9860  0.142520 -363.905923 -363.897966 -363.897022 -363.938724  28.464 -1678.206305 -1688.322377 -1697.805921 -1565.038821
11243    gdb_11244                 CC1=NCC(O1)C=O       3.62733    1.740850    1.394280   2.2307   62.85 -0.2484 -0.0325  0.2160   906.5500  0.118044 -399.828991 -399.821299 -399.820355 -399.861680  26.827 -1493.597549 -1502.102179 -1510.399730 -1393.474723
11244    gdb_11245                 CC1CC(C=O)C=C1       4.89180    1.210470    1.064980   3.0487   74.80 -0.2418 -0.0254  0.2164  1126.4430  0.153476 -347.830403 -347.822381 -347.821437 -347.863507  29.386 -1779.420996 -1790.385461 -1800.462000 -1660.066274
11245    gdb_11246                 CC1CN(C=O)C=C1       5.20643    1.307900    1.148770   3.9338   74.06 -0.2115 -0.0030  0.2085  1053.1127  0.143042 -363.902587 -363.894794 -363.893850 -363.935419  28.290 -1676.112935 -1686.331919 -1695.815462 -1562.964904
11246    gdb_11247                 CC1CN(C=O)C=N1       5.71220    1.305230    1.139040   3.6389   69.12 -0.2444 -0.0226  0.2218  1036.6768  0.131605 -379.964518 -379.956862 -379.955917 -379.997335  27.168 -1566.371023 -1575.786796 -1584.676716 -1459.590954
11247    gdb_11248                 CC1OC(C=O)C=C1       3.18608    1.939110    1.518450   3.0366   67.12 -0.2336 -0.0305  0.2030   874.9396  0.129125 -383.750688 -383.743007 -383.742063 -383.782997  27.859 -1593.065883 -1602.466596 -1611.357143 -1486.327230
11248    gdb_11249                 OC1CC(C=O)C=C1       4.95797    1.218950    1.077650   1.7262   67.26 -0.2481 -0.0347  0.2134  1069.7981  0.130059 -383.754152 -383.746411 -383.745467 -383.787273  28.075 -1595.239575 -1604.602636 -1613.493184 -1489.010459
11249    gdb_11250                 OC1CN(C=O)C=C1       5.25053    1.326370    1.174420   1.9997   66.79 -0.2275 -0.0168  0.2106   993.2939  0.119666 -399.828396 -399.821000 -399.820056 -399.860438  26.979 -1493.224181 -1501.914554 -1510.212105 -1392.695357
11250    gdb_11251                 CC1CC(C=C1)C#C       5.21170    1.281600    1.130840   0.8818   79.53 -0.2439  0.0174  0.2613  1085.5396  0.153493 -310.650187 -310.642132 -310.641188 -310.682642  30.626 -1803.009687 -1813.954071 -1824.030611 -1683.503736
11251    gdb_11252                 CC1CC(C=C1)C#N       4.63019    1.344640    1.199210   4.1706   73.88 -0.2652 -0.0022  0.2629  1034.8645  0.143342 -326.759399 -326.751737 -326.750793 -326.791669  28.450 -1722.937029 -1733.238844 -1742.722387 -1609.692362
11252    gdb_11253                 CC1NC(C=C1)C#N       4.81053    1.390070    1.225760   3.4247   70.91 -0.2409 -0.0066  0.2344   999.3772  0.131693 -342.798404 -342.790832 -342.789888 -342.830443  28.045 -1598.808846 -1608.277957 -1617.168504 -1491.796598
11253    gdb_11254                 CC1OC(C=C1)C#C       5.06532    1.397670    1.221870   1.6287   72.66 -0.2464  0.0068  0.2532  1006.3004  0.129072 -346.571037 -346.563208 -346.562263 -346.603376  29.171 -1617.009117 -1626.317585 -1635.207505 -1510.545312
11254    gdb_11255                 CC1OC(C=C1)C#N       5.05138    1.411660    1.232480   4.5537   67.28 -0.2675 -0.0134  0.2541   977.6145  0.118805 -362.677890 -362.670425 -362.669481 -362.709993  27.115 -1535.456165 -1544.103866 -1552.401418 -1435.221642
11255    gdb_11256                 CN1CC(N=C1)C#N       5.21023    1.356410    1.179030   5.9645   67.65 -0.2337  0.0047  0.2384  1001.2383  0.120418 -358.860774 -358.853223 -358.852279 -358.893058  26.588 -1489.342411 -1497.935519 -1506.233071 -1388.861277
11256    gdb_11257                 OC1CC(C=C1)C#C       5.41296    1.284780    1.137220   1.1849   72.05 -0.2509  0.0013  0.2522  1034.1281  0.130162 -346.574733 -346.566996 -346.566052 -346.606863  29.306 -1619.328390 -1628.694589 -1637.585137 -1512.733436
11257    gdb_11258                 OC1CC(C=C1)C#N       5.42107    1.291940    1.141140   3.2623   66.76 -0.2744 -0.0170  0.2575  1006.7952  0.119950 -362.682758 -362.675389 -362.674445 -362.714749  27.174 -1538.510878 -1547.218821 -1555.516372 -1438.206075
11258    gdb_11259                 CC1CC=C(C1)C#C       5.37900    1.218860    1.032050   0.8170   83.79 -0.2231 -0.0140  0.2091  1148.2886  0.153480 -310.662426 -310.654363 -310.653419 -310.694705  30.751 -1810.689770 -1821.629134 -1831.705674 -1691.073377
11259    gdb_11260                 CC1CC=C(C1)C#N       5.41564    1.220970    1.035070   4.6270   77.08 -0.2589 -0.0390  0.2199  1120.5516  0.143383 -326.768661 -326.760988 -326.760044 -326.800755  28.534 -1728.749017 -1739.043930 -1748.527473 -1615.393909
11260    gdb_11261                 CC1CN=C(N1)C#N       4.76785    1.415320    1.219290   5.1068   68.35 -0.2461 -0.0465  0.1996   983.1585  0.120435 -358.869698 -358.862288 -358.861344 -358.901486  27.114 -1494.942301 -1503.623888 -1511.921440 -1394.149923
11261    gdb_11262                 CC1CN=C(O1)C#C       5.07608    1.409580    1.185950   1.6275   70.73 -0.2453 -0.0279  0.2174  1004.8771  0.118297 -362.648619 -362.640954 -362.640010 -362.681026  27.901 -1517.088349 -1525.610548 -1533.908100 -1417.044589
11262    gdb_11263                 CC1CN=C(O1)C#N       5.09943    1.412930    1.189400   5.1896   64.72 -0.2740 -0.0548  0.2192   979.9807  0.107874 -378.748845 -378.741523 -378.740579 -378.781017  25.969 -1431.376894 -1439.225149 -1446.929705 -1337.563044
11263    gdb_11264                 CN1CC=C(C1)C#N       5.78060    1.262010    1.064350   4.3342   74.47 -0.2223 -0.0447  0.1776  1076.5843  0.131277 -342.798452 -342.790836 -342.789891 -342.830425  27.657 -1598.838966 -1608.280467 -1617.170387 -1491.785303
11264    gdb_11265                 OC1CC=C(C1)C#C       4.66776    1.333570    1.177840   1.1275   76.21 -0.2324 -0.0226  0.2098  1024.9733  0.130018 -346.587030 -346.579365 -346.578421 -346.618876  29.374 -1627.044868 -1636.456248 -1645.346796 -1520.271702
11265    gdb_11266                 OC1CC=C(C1)C#N       4.76076    1.332510    1.165650   5.5139   69.85 -0.2626 -0.0400  0.2226  1006.6968  0.119716 -362.691800 -362.684430 -362.683486 -362.723633  27.251 -1544.184815 -1552.892130 -1561.189681 -1443.780865
11266    gdb_11267                 CC1CC(C=O)=CN1       4.40591    1.361030    1.153560   5.4216   75.91 -0.2063 -0.0267  0.1796  1047.2963  0.143023 -363.896283 -363.888513 -363.887569 -363.928521  28.791 -1672.157118 -1682.390535 -1691.874078 -1558.636347
11267    gdb_11268                 CC1CC=C(C1)C=O       4.55194    1.282200    1.039090   3.4374   76.76 -0.2466 -0.0528  0.1939  1130.5096  0.153809 -347.841573 -347.833641 -347.832697 -347.874067  29.325 -1786.430272 -1797.451212 -1807.527752 -1666.692769
11268    gdb_11269                 CC1CN=C(N1)C=O       4.15023    1.506860    1.233270   2.7310   67.85 -0.2318 -0.0673  0.1646   985.1100  0.131321 -379.949094 -379.941507 -379.940563 -379.981136  27.757 -1556.692324 -1566.151395 -1575.041942 -1449.425936
11269    gdb_11270                 CC1CN=C(O1)C=O       5.22405    1.343710    1.156030   4.2403   63.76 -0.2608 -0.0742  0.1867  1018.4927  0.118251 -399.822385 -399.814697 -399.813753 -399.855151  26.879 -1489.452225 -1497.959364 -1506.256916 -1389.377717
11270    gdb_11271                 OC1CC=C(C1)C=O       4.25279    1.383890    1.164310   4.5189   69.58 -0.2477 -0.0537  0.1941  1018.6682  0.130203 -383.764796 -383.757175 -383.756231 -383.797019  28.025 -1601.918780 -1611.357143 -1620.247691 -1495.126161
11271    gdb_11272                 CC1CCC(=C1)C#C       4.97042    1.249870    1.050220   0.7874   84.59 -0.2236 -0.0147  0.2089  1139.1484  0.153491 -310.662474 -310.654359 -310.653415 -310.694799  30.797 -1810.719890 -1821.626624 -1831.703164 -1691.132362
11272    gdb_11273                 CC1CCC(=C1)C#N       4.92205    1.259940    1.054850   4.6174   77.75 -0.2590 -0.0394  0.2196  1110.2317  0.143406 -326.768656 -326.760928 -326.759984 -326.800809  28.577 -1728.745879 -1739.006279 -1748.489823 -1615.427794
11273    gdb_11274                 CC1CNC(=N1)C#N       5.26532    1.346700    1.128370   4.8916   69.27 -0.2460 -0.0474  0.1986  1026.6024  0.120451 -358.869644 -358.862163 -358.861219 -358.901535  27.168 -1494.908416 -1503.545449 -1511.843001 -1394.180671
11274    gdb_11275                 CC1COC(=N1)C#C       5.31454    1.369550    1.161500   1.2715   71.40 -0.2463 -0.0294  0.2170  1019.9850  0.118341 -362.646305 -362.638574 -362.637629 -362.678834  27.920 -1515.636293 -1524.117077 -1532.414001 -1415.669089
11275    gdb_11276                 CC1COC(=N1)C#N       5.28664    1.378480    1.167000   5.0220   65.28 -0.2750 -0.0562  0.2188   993.4380  0.107936 -378.746340 -378.738953 -378.738009 -378.778637  25.985 -1429.804984 -1437.612451 -1445.317007 -1336.069572
11276    gdb_11277                 CC1OCC(=C1)C#C       5.40736    1.279560    1.101220   1.1536   77.51 -0.2307 -0.0255  0.2051  1072.2614  0.129203 -346.582582 -346.574628 -346.573684 -346.615016  29.287 -1624.253708 -1633.483738 -1642.374286 -1517.849517
11277    gdb_11278                 CC1OCC(=C1)C#N       5.36344    1.288690    1.104910   3.4467   70.99 -0.2571 -0.0515  0.2056  1044.5537  0.119020 -362.686770 -362.679188 -362.678243 -362.719053  27.114 -1541.028445 -1549.602728 -1557.899652 -1440.906874
11278    gdb_11279                 OC1CCC(=C1)C#C       4.81929    1.300120    1.118030   1.3638   76.57 -0.2373 -0.0283  0.2090  1053.2856  0.130217 -346.586368 -346.578545 -346.577601 -346.618589  29.444 -1626.629457 -1635.941691 -1644.832238 -1520.091607
11279    gdb_11280                 OC1CCC(=C1)C#N       5.12925    1.262310    1.061490   4.1095   70.16 -0.2678 -0.0462  0.2216  1057.5739  0.119785 -362.690273 -362.682758 -362.681814 -362.722317  27.406 -1543.226609 -1551.842935 -1560.140486 -1442.955063
11280    gdb_11281                  CC1CC(CO1)C#C       5.26947    1.241310    1.074880   0.8997   74.12 -0.2514  0.0516  0.3030  1112.7093  0.153535 -347.782530 -347.774333 -347.773389 -347.815898  30.504 -1749.380258 -1760.234909 -1770.311448 -1630.191198
11281    gdb_11282                  CC1CC(CO1)C#N       5.16342    1.258140    1.089110   3.3114   68.91 -0.2735  0.0311  0.3046  1079.4886  0.143395 -363.890511 -363.882712 -363.881768 -363.923411  28.374 -1668.535136 -1678.750355 -1688.233898 -1555.429776
11282    gdb_11283                  CC1CCC(C1)C#C       4.68430    1.223540    1.042290   0.8844   81.14 -0.2530  0.0580  0.3110  1171.5013  0.177282 -311.859389 -311.850896 -311.849952 -311.893300  32.220 -1933.943205 -1946.389846 -1957.652377 -1801.979945
11283    gdb_11284                  CC1CCC(C1)C#N       4.54087    1.247550    1.062860   4.3003   75.72 -0.3071  0.0381  0.3452  1133.9470  0.167206 -327.968826 -327.960730 -327.959786 -328.002383  30.036 -1854.011736 -1865.818318 -1876.487853 -1728.203712
11284    gdb_11285                  CC1CCC(N1)C#N       4.53689    1.306540    1.104060   5.1209   72.27 -0.2420  0.0305  0.2725  1089.1750  0.155652 -344.006980 -343.998962 -343.998018 -344.040385  29.590 -1729.349543 -1740.315890 -1750.392430 -1609.823511
11285    gdb_11286                  CC1CCC(O1)C#C       4.03090    1.431570    1.200280   1.5881   73.82 -0.2507  0.0376  0.2883  1048.3871  0.153217 -347.782284 -347.774028 -347.773084 -347.816018  30.599 -1749.225891 -1760.043518 -1770.120058 -1630.266499
11286    gdb_11287                  CC1CCC(O1)C#N       3.96353    1.460980    1.225310   4.3278   68.50 -0.2786  0.0171  0.2957  1013.6532  0.143022 -363.889624 -363.881741 -363.880797 -363.922771  28.527 -1667.978535 -1678.141044 -1687.624587 -1555.028170
11287    gdb_11288                  CC1CNC(C1)C#N       3.74922    1.446770    1.306270   3.1628   71.48 -0.2391  0.0311  0.2702  1007.2874  0.155802 -344.006512 -343.998463 -343.997519 -344.039543  29.450 -1729.055869 -1740.002763 -1750.079303 -1609.295149
11288    gdb_11289                  CC1COC(C1)C#C       3.86262    1.433730    1.270900   1.8350   73.12 -0.2503  0.0414  0.2917  1026.8203  0.153259 -347.777624 -347.769364 -347.768420 -347.810710  30.527 -1746.301699 -1757.116816 -1767.193356 -1626.935682
11289    gdb_11290                  CC1COC(C1)C#N       3.91573    1.439440    1.273220   4.3531   68.01 -0.2751  0.0217  0.2968  1002.3199  0.143025 -363.884956 -363.877071 -363.876126 -363.917710  28.491 -1665.049323 -1675.210577 -1684.693493 -1551.852347
11290    gdb_11291                  CC1COC(O1)C#C       4.01643    1.535960    1.348240   1.5854   65.95 -0.2598  0.0338  0.2935   956.4088  0.129382 -383.703372 -383.695402 -383.694458 -383.736312  28.818 -1563.374668 -1572.594030 -1581.484577 -1457.031972
11291    gdb_11292                  CC1COC(O1)C#N       4.03696    1.549030    1.357090   3.9758   61.02 -0.2896  0.0142  0.3038   930.8152  0.118936 -399.808950 -399.801299 -399.800355 -399.841622  26.932 -1481.021641 -1489.551999 -1497.849550 -1380.888148
11292    gdb_11293                  CC1OCC(O1)C#C       4.85643    1.388300    1.186850   0.8302   66.97 -0.2605  0.0274  0.2879  1016.1927  0.129248 -383.707969 -383.700001 -383.699057 -383.740867  28.972 -1566.259326 -1575.479944 -1584.370491 -1459.890276
11293    gdb_11294                  CC1OCC(O1)C#N       4.78646    1.409290    1.203860   3.1298   61.88 -0.2878  0.0053  0.2930   984.4486  0.118942 -399.813469 -399.805858 -399.804914 -399.846121  26.942 -1483.857355 -1492.412812 -1500.710364 -1383.711311
11294    gdb_11295                  CN1CCC(C1)C#N       3.39149    1.622630    1.412350   3.5662   71.56 -0.2265  0.0306  0.2571   948.2874  0.155822 -343.997232 -343.989376 -343.988432 -344.029949  28.956 -1723.232585 -1734.300589 -1744.377129 -1603.274827
11295    gdb_11296                  OC1CCC(C1)C#C       4.43524    1.324620    1.165030   1.9872   73.61 -0.2520  0.0591  0.3111  1055.3283  0.153986 -347.784456 -347.776310 -347.775366 -347.817215  30.823 -1750.588840 -1761.475494 -1771.552033 -1631.017628
11296    gdb_11297                  OC1CCC(C1)C#N       4.44184    1.337530    1.182930   5.1408   68.27 -0.2807  0.0402  0.3209  1021.5262  0.143780 -363.893845 -363.886048 -363.885104 -363.926735  28.675 -1670.627251 -1680.843725 -1690.327268 -1557.515616
11297    gdb_11298                  OC1CNC(C1)C#N       4.88639    1.355100    1.223600   4.0137   64.91 -0.2399  0.0248  0.2646   981.1242  0.132023 -379.928856 -379.921049 -379.920105 -379.962305  28.227 -1543.992797 -1553.313816 -1562.204363 -1437.609314
11298    gdb_11299                  OC1COC(C1)C#C       4.92941    1.359020    1.216140   2.0350   66.85 -0.2478  0.0379  0.2857   995.3212  0.129625 -383.700981 -383.693040 -383.692096 -383.733813  29.222 -1561.874294 -1571.111854 -1580.002401 -1455.463827
11299    gdb_11300                  OC1COC(C1)C#N       4.97766    1.369470    1.231250   5.0762   61.52 -0.2743  0.0164  0.2908   963.8057  0.119393 -399.807672 -399.800112 -399.799168 -399.840299  27.145 -1480.219685 -1488.807146 -1497.104697 -1380.057953
11300    gdb_11301                  CC1CC(CO1)C=O       4.95094    1.261300    1.145070   2.6723   68.35 -0.2447 -0.0211  0.2235  1071.1090  0.153402 -384.958690 -384.950482 -384.949538 -384.992464  29.305 -1723.246391 -1734.093511 -1744.170051 -1604.056076
11301    gdb_11302                  CC1CCC(C1)C=O       4.72016    1.157320    0.996770   3.0271   76.11 -0.2450 -0.0158  0.2293  1199.9894  0.177335 -349.038455 -349.030048 -349.029104 -349.072217  30.928 -1909.632879 -1922.132858 -1933.395390 -1777.320096
11302    gdb_11303                  CC1CCC(O1)C=O       3.39487    1.642950    1.307920   3.0627   68.37 -0.2388 -0.0201  0.2187   986.6481  0.153253 -384.961313 -384.953182 -384.952238 -384.994446  29.305 -1724.892347 -1735.787785 -1745.864325 -1605.299799
11303    gdb_11304                  CC1CCN(C1)C=O       5.38499    1.224110    1.041930   4.3265   73.29 -0.2353  0.0306  0.2658  1139.3589  0.166887 -365.109258 -365.101093 -365.100149 -365.142257  29.733 -1805.458227 -1817.220883 -1827.890419 -1679.044029
11304    gdb_11305                  CC1COC(C1)C=O       3.71112    1.470580    1.385290   3.1893   68.03 -0.2389 -0.0226  0.2162   985.0686  0.153266 -384.956558 -384.948399 -384.947455 -384.989804  29.233 -1721.908541 -1732.786410 -1742.862949 -1602.386902
11305    gdb_11306                  CC1COC(O1)C=O       5.00921    1.343150    1.207350   3.8842   61.52 -0.2430 -0.0337  0.2092  1007.0763  0.129072 -420.882246 -420.874247 -420.873303 -420.915621  27.960 -1538.943860 -1548.144397 -1557.034944 -1432.618107
11306    gdb_11307                  CC1OCC(O1)C=O       3.76249    1.631530    1.332340   2.1822   61.49 -0.2514 -0.0312  0.2202   940.9264  0.129149 -420.885377 -420.877423 -420.876479 -420.918612  27.715 -1540.908590 -1550.137365 -1559.027913 -1434.494987
11307    gdb_11308                  OC1CCC(C1)C=O       4.86759    1.162530    1.001520   3.5326   68.69 -0.2480 -0.0191  0.2289  1144.1610  0.153767 -384.961468 -384.953292 -384.952348 -384.995285  29.733 -1724.989611 -1735.856811 -1745.933351 -1605.826279
11308    gdb_11309                  OC1CCN(C1)C=O       5.54694    1.230940    1.048770   3.8841   66.04 -0.2394  0.0258  0.2653  1082.2105  0.143298 -401.031245 -401.023318 -401.022374 -401.064133  28.550 -1620.171135 -1630.305405 -1639.788949 -1506.802221
11309    gdb_11310                  OC1COC(C1)C=O       4.51693    1.413850    1.261910   1.1470   60.22 -0.2506 -0.0374  0.2133   960.2733  0.130049 -420.882142 -420.874465 -420.873521 -420.914892  27.751 -1538.878599 -1548.281194 -1557.171741 -1432.160653
11310    gdb_11311                 CC1CCC(C=O)=C1       5.11925    1.218630    1.034630   3.4963   77.51 -0.2467 -0.0532  0.1935  1141.2469  0.153961 -347.841369 -347.833415 -347.832471 -347.873832  29.311 -1786.302260 -1797.309395 -1807.385935 -1666.545305
11311    gdb_11312                 CC1CNC(C=O)=N1       5.39425    1.317320    1.118970   2.5738   68.84 -0.2318 -0.0679  0.1638  1048.4404  0.131245 -379.949024 -379.941343 -379.940399 -379.981204  27.842 -1556.648399 -1566.048483 -1574.939031 -1449.468606
11312    gdb_11313                 CC1COC(C=O)=N1       4.49967    1.425510    1.150940   3.9075   64.29 -0.2618 -0.0753  0.1865  1015.4574  0.118394 -399.819990 -399.812273 -399.811329 -399.852812  26.848 -1487.949341 -1496.438283 -1504.735834 -1387.909973
11313    gdb_11314                 CC1OCC(C=O)=C1       5.38934    1.264350    1.093120   3.2499   70.65 -0.2480 -0.0654  0.1827  1069.2196  0.129596 -383.760090 -383.752258 -383.751314 -383.792720  27.871 -1598.965723 -1608.271682 -1617.162229 -1492.428500
11314    gdb_11315                 CN1CCC(=C1)C=O       5.66958    1.231050    1.035050   5.7696   79.62 -0.1986 -0.0252  0.1734  1116.1787  0.142738 -363.889539 -363.881502 -363.880558 -363.922231  28.473 -1667.925197 -1677.991069 -1687.474612 -1554.689316
11315    gdb_11316                 OC1CCC(C=O)=C1       5.30840    1.222120    1.040400   3.4392   69.78 -0.2508 -0.0595  0.1914  1086.8755  0.130347 -383.763012 -383.755261 -383.754317 -383.795366  28.161 -1600.799304 -1610.156091 -1619.046639 -1494.088889
11316    gdb_11317                CN=C1NC(=O)C=C1       4.85706    1.526060    1.169760   1.6441   70.50 -0.2589 -0.0773  0.1816   969.1284  0.107885 -378.775626 -378.768234 -378.767289 -378.807989  26.375 -1448.182213 -1455.986542 -1463.690470 -1354.488217
11317    gdb_11318                CN=C1C=CC(=O)O1       4.85717    1.583640    1.203100   2.4836   67.47 -0.2745 -0.0877  0.1869   938.4249  0.095720 -398.654344 -398.647372 -398.646428 -398.685906  24.883 -1384.347605 -1391.526935 -1398.638495 -1296.888538
11318    gdb_11319                 CN=C1OC(C)C=C1       4.26188    1.526210    1.201290   2.8616   76.03 -0.2309 -0.0243  0.2066  1027.2765  0.141866 -363.890163 -363.882064 -363.881120 -363.923309  29.077 -1668.316763 -1678.343729 -1687.827273 -1555.365770
11319    gdb_11320                 CC1=NCC(=NC)N1       4.47644    1.451410    1.118970   3.5297   73.32 -0.2211  0.0023  0.2234  1066.2325  0.141937 -360.077000 -360.068459 -360.067515 -360.110293  30.106 -1624.683552 -1634.432532 -1643.916075 -1511.464613
11320    gdb_11321                 CN=C1CC(=O)CO1       6.12168    1.292450    1.089020   1.2025   64.75 -0.2493 -0.0409  0.2084  1045.5923  0.117532 -399.830251 -399.822252 -399.821308 -399.864361  27.452 -1494.388211 -1502.700195 -1510.997746 -1395.157075
11321    gdb_11322                 CN=C1CCC(=O)N1       4.21841    1.496680    1.127890   1.0326   69.19 -0.2477 -0.0062  0.2415  1028.2759  0.131438 -379.983207 -379.975305 -379.974361 -380.016603  27.936 -1578.098539 -1587.359944 -1596.250492 -1471.681797
11322    gdb_11323                 CN=C1CCC(=O)O1       4.23273    1.547190    1.161120   2.4306   65.02 -0.2620 -0.0087  0.2533   996.9918  0.118790 -399.858087 -399.850395 -399.849451 -399.891018  26.890 -1511.855551 -1520.360181 -1528.657732 -1411.884582
11323    gdb_11324                 CN=C1CNC(=O)N1       4.61906    1.491520    1.144400   1.4369   65.21 -0.2436  0.0044  0.2480   998.6424  0.120080 -396.041858 -396.033957 -396.033013 -396.074528  27.846 -1466.298398 -1474.671250 -1482.968802 -1365.803459
11324    gdb_11325                 CN=C1CNC(=O)O1       4.61184    1.541850    1.172410   3.1689   61.51 -0.2655  0.0016  0.2671   970.5335  0.107520 -415.918324 -415.910493 -415.909549 -415.951944  26.535 -1401.050639 -1408.578865 -1416.283420 -1307.889398
11325    gdb_11326                 CN=C1COC(=N)N1       4.75463    1.490060    1.151000   0.8591   67.24 -0.2430  0.0028  0.2459  1000.1869  0.119905 -396.012046 -396.004346 -396.003402 -396.044531  27.352 -1447.591099 -1456.090081 -1464.387633 -1346.980071
11326    gdb_11327                 CN=C1COC(=O)N1       4.81083    1.485920    1.151790   2.7007   61.44 -0.2632 -0.0087  0.2545   980.7763  0.107909 -415.917498 -415.909976 -415.909031 -415.950043  26.177 -1400.532317 -1408.254443 -1415.958371 -1306.696504
11327    gdb_11328                 CN=C1COC(=O)O1       4.80359    1.535230    1.180590   3.0296   57.75 -0.2799 -0.0124  0.2675   952.7734  0.095533 -435.791829 -435.784598 -435.783654 -435.824000  24.835 -1333.944827 -1340.961005 -1348.072565 -1246.611889
11328    gdb_11329                 CN=C1NC(=N)CO1       6.35881    1.338860    1.121500   0.3809   68.63 -0.2366  0.0077  0.2443  1029.1638  0.119945 -396.010038 -396.002253 -396.001309 -396.042900  27.384 -1446.331061 -1454.776705 -1463.074257 -1345.956604
11329    gdb_11330                 CN=C1NC(=O)CO1       6.39032    1.341070    1.124040   1.4454   63.25 -0.2505 -0.0071  0.2434  1006.9367  0.107900 -415.912967 -415.905455 -415.904511 -415.945491  26.236 -1397.689074 -1405.417475 -1413.122030 -1303.840083
11330    gdb_11331                 CN=C1NCC(=O)N1       4.58594    1.495100    1.146560   1.1525   66.50 -0.2286 -0.0026  0.2260  1000.2881  0.120133 -396.033958 -396.026217 -396.025273 -396.066492  27.650 -1461.341077 -1469.814331 -1478.111882 -1360.760797
11331    gdb_11332                 CC1=CC(=NC)OC1       6.28967    1.251340    1.064370   3.2768   78.05 -0.2263 -0.0189  0.2074  1123.7612  0.141605 -363.892758 -363.884393 -363.883449 -363.926679  29.313 -1669.945149 -1679.805197 -1689.288741 -1557.480476
11332    gdb_11333                 CN=C1OCC(N)=C1       6.42302    1.272270    1.077060   4.7483   75.20 -0.2050  0.0025  0.2075  1080.4317  0.131065 -379.944566 -379.936499 -379.935555 -379.977532  29.173 -1553.850963 -1563.008830 -1571.899377 -1447.164393
11333    gdb_11334                  CN=C1CC(C)CO1       5.75599    1.218080    1.050140   2.7494   75.13 -0.2392  0.0367  0.2759  1164.3462  0.165627 -365.089916 -365.081318 -365.080374 -365.123777  30.733 -1793.320948 -1804.811893 -1815.481428 -1667.447663
11334    gdb_11335                  CN=C1CC(O)CO1       4.42170    1.388660    1.257280   3.6213   67.74 -0.2405  0.0354  0.2759  1018.6619  0.141933 -401.011919 -401.003623 -401.002679 -401.045841  29.396 -1608.043896 -1617.946615 -1627.430159 -1495.323827
11335    gdb_11336                  CN=C1CCC(C)O1       3.91563    1.481170    1.210040   2.7892   74.52 -0.2382  0.0361  0.2743  1063.7728  0.165624 -365.093279 -365.084753 -365.083809 -365.126868  30.732 -1795.431261 -1806.967386 -1817.636922 -1669.387293
11336    gdb_11337                  CN=C1COC(C)O1       4.17577    1.498380    1.226890   1.6331   67.36 -0.2519  0.0270  0.2789  1018.6332  0.141327 -401.015967 -401.007560 -401.006616 -401.049714  29.259 -1610.584052 -1620.417118 -1629.900662 -1497.754169
11337    gdb_11338                 CCC1=CC(=N)OC1       5.40060    1.234640    1.083600   3.9689   74.83 -0.2386 -0.0234  0.2152  1111.5482  0.143074 -363.896779 -363.889015 -363.888071 -363.929365  28.445 -1672.468362 -1682.705544 -1692.189088 -1559.165965
11338    gdb_11339                 CCC1=CC(=O)CC1       4.82936    1.221920    1.056730   4.1871   76.59 -0.2303 -0.0365  0.1938  1142.6564  0.154030 -347.856660 -347.848541 -347.847596 -347.889923  29.514 -1795.897500 -1806.801096 -1816.877008 -1676.642552
11339    gdb_11340                 CCC1=CC(=O)NC1       5.29014    1.222570    1.071570   4.6914   72.06 -0.2375 -0.0205  0.2170  1113.8844  0.142899 -363.921342 -363.913233 -363.912288 -363.954546  29.139 -1687.881866 -1697.902557 -1707.385473 -1574.967269
11340    gdb_11341                 CCC1=CC(=O)OC1       5.44501    1.233520    1.085440   5.4405   68.36 -0.2635 -0.0375  0.2260  1089.5426  0.130961 -383.799137 -383.791532 -383.790588 -383.831695  27.448 -1623.468067 -1632.916470 -1641.807017 -1516.885663
11341    gdb_11342                 CNC1=CC(=N)OC1       4.93876    1.364180    1.084500   5.6534   72.92 -0.2073  0.0035  0.2109  1063.9885  0.131681 -379.945978 -379.938168 -379.937224 -379.978129  28.504 -1554.737006 -1564.056142 -1572.946690 -1447.539016
11342    gdb_11343                 CNC1=CC(=O)CC1       4.37911    1.365170    1.061280   6.3245   75.49 -0.2124 -0.0036  0.2088  1093.7948  0.142623 -363.912760 -363.904286 -363.903341 -363.947152  29.614 -1682.496584 -1692.288234 -1701.771150 -1570.327467
11343    gdb_11344                 CNC1=CC(=O)NC1       4.80134    1.361220    1.077350   6.1899   70.38 -0.2120  0.0040  0.2159  1063.2772  0.131825 -379.970895 -379.962916 -379.961972 -380.003167  29.011 -1570.372648 -1579.585735 -1588.476283 -1463.250587
11344    gdb_11345                 CNC1=CC(=O)OC1       4.99034    1.360760    1.084210   7.2913   66.68 -0.2259 -0.0075  0.2184  1043.9728  0.119454 -399.851238 -399.843443 -399.842499 -399.883604  27.634 -1507.557742 -1515.997738 -1524.295290 -1407.232231
11345    gdb_11346        [NH3+]CC1=CC(=O)O[CH-]1       5.20685    1.270870    1.085800   4.8043   63.43 -0.2389 -0.0104  0.2285  1055.5668  0.119639 -399.834967 -399.827503 -399.826559 -399.867064  27.285 -1497.347543 -1505.995245 -1514.292796 -1396.853232
11346    gdb_11347                 OCC1=CC(=N)OC1       4.79674    1.346920    1.065620   5.0919   67.53 -0.2390 -0.0228  0.2162  1051.2001  0.119200 -399.815051 -399.807465 -399.806521 -399.847308  27.281 -1484.850074 -1493.421219 -1501.718771 -1384.456164
11347    gdb_11348                 C1CC(=O)C=C1CO       4.26137    1.348240    1.043950   5.3421   69.34 -0.2302 -0.0354  0.1949  1081.2063  0.130280 -383.775948 -383.768057 -383.767113 -383.808681  28.322 -1608.916761 -1618.185696 -1627.076244 -1502.444171
11348    gdb_11349               C1C(=CC(=O)N1)CO       4.67256    1.341880    1.056210   5.8740   64.80 -0.2376 -0.0198  0.2177  1052.4325  0.118894 -399.839836 -399.831742 -399.830798 -399.873904  28.032 -1500.402884 -1508.655255 -1516.952807 -1401.145393
11349    gdb_11350                  CC1CCC(CO)=C1       3.79660    1.298740    1.020440   1.5067   78.10 -0.2233  0.0354  0.2587  1189.4864  0.177019 -349.019576 -349.010845 -349.009901 -349.052911  32.173 -1897.786136 -1910.082803 -1921.345334 -1765.205407
11350    gdb_11351                  CC1COC(CO)=N1       4.01555    1.447980    1.137680   3.1278   65.69 -0.2549  0.0199  0.2748  1054.0745  0.142292 -401.019284 -401.011021 -401.010077 -401.052585  29.251 -1612.665500 -1622.588927 -1632.072470 -1499.555747
11351    gdb_11352                  CC1OCC(CO)=C1       4.16541    1.309690    1.061720   2.3334   71.21 -0.2254  0.0249  0.2502  1125.4004  0.152739 -384.940410 -384.931827 -384.930883 -384.973842  30.692 -1711.775526 -1722.387331 -1732.463870 -1592.370603
11352    gdb_11353                  CCC1=CC(C)CC1       4.64674    1.153620    1.004610   0.2689   85.43 -0.2244  0.0330  0.2573  1270.9779  0.200729 -313.100019 -313.091115 -313.090171 -313.133534  33.355 -2084.598076 -2098.563916 -2111.012440 -1939.015360
11353    gdb_11354                  CCC1=CC(C)OC1       4.98978    1.187800    1.049370   1.7281   78.48 -0.2248  0.0229  0.2477  1201.3854  0.176428 -349.021350 -349.012566 -349.011622 -349.055125  31.904 -1898.899337 -1911.162746 -1922.425277 -1766.594712
11354    gdb_11355                  CCC1=CC(O)CC1       4.54025    1.196240    1.056130   2.1127   77.63 -0.2395  0.0173  0.2568  1183.8131  0.177353 -349.024977 -349.016277 -349.015333 -349.058682  32.105 -1901.175312 -1913.491432 -1924.753963 -1768.826762
11355    gdb_11356                  CCC1=NC(C)CO1       4.29441    1.313530    1.187220   1.1408   73.07 -0.2392  0.0296  0.2688  1111.1835  0.165779 -365.097887 -365.089313 -365.088369 -365.131726  30.647 -1798.322822 -1809.828827 -1820.498363 -1672.435732
11356    gdb_11357                  COC1=NC(C)CN1       4.11840    1.480480    1.151370   1.4069   69.73 -0.2141  0.0612  0.2753  1064.0491  0.155086 -381.142772 -381.134549 -381.133604 -381.175448  29.877 -1677.884392 -1688.721473 -1698.797385 -1557.644883
11357    gdb_11358                  OCC1=CC(O)CC1       3.84277    1.330310    1.078010   3.3158   70.36 -0.2384  0.0194  0.2577  1107.2162  0.153653 -384.944513 -384.936014 -384.935070 -384.977863  30.919 -1714.350195 -1725.014711 -1735.091250 -1594.893817
11358    gdb_11359                 CCC1=CCC(=O)C1       4.52557    1.257610    1.057540   2.8704   74.57 -0.2384 -0.0141  0.2243  1137.1011  0.153146 -347.847913 -347.839795 -347.838851 -347.881020  29.872 -1790.408679 -1801.312903 -1811.389442 -1671.055839
11359    gdb_11360                 CCC1=CCC(=O)N1       4.41389    1.355570    1.113020   3.7124   71.26 -0.2102  0.0043  0.2145  1080.0242  0.142437 -363.922042 -363.914047 -363.913103 -363.954657  29.491 -1688.321122 -1698.413349 -1707.896893 -1575.036922
11360    gdb_11361                 CCC1=CNC(=O)C1       4.99342    1.243630    1.063800   3.4375   71.80 -0.2076  0.0020  0.2096  1114.7817  0.142464 -363.919010 -363.911013 -363.910069 -363.951644  29.474 -1686.418515 -1696.509487 -1705.993031 -1573.146238
11361    gdb_11362                 CCC1=NCC(=N)N1       6.04277    1.258900    1.062260   3.7475   71.89 -0.2262  0.0047  0.2309  1108.0938  0.143108 -360.081689 -360.073592 -360.072648 -360.114669  29.366 -1627.625942 -1637.653535 -1647.137079 -1514.210592
11362    gdb_11363                 CCC1=NCC(=O)N1       6.08775    1.260140    1.064540   3.1353   66.54 -0.2429 -0.0075  0.2353  1085.2106  0.131165 -379.986130 -379.978351 -379.977407 -380.018704  28.154 -1579.932748 -1589.271337 -1598.161884 -1473.000194
11363    gdb_11364                 CCC1=NCC(=O)O1       6.06147    1.302760    1.093940   2.3846   62.45 -0.2693 -0.0194  0.2499  1051.4026  0.118789 -399.863905 -399.856423 -399.855479 -399.896122  26.776 -1515.506399 -1524.142805 -1532.440356 -1415.087388
11364    gdb_11365                 CNC1=NCC(=O)N1       6.29360    1.308950    1.099630   4.1904   64.12 -0.2276  0.0084  0.2360  1036.0096  0.120204 -396.035309 -396.027555 -396.026611 -396.067531  27.856 -1462.188841 -1470.653938 -1478.951489 -1361.412778
11365    gdb_11366                 COC1=NCC(=N)N1       6.33628    1.348290    1.127370   3.2916   64.90 -0.2265  0.0159  0.2424  1019.0085  0.119977 -396.007948 -396.000219 -395.999275 -396.040341  27.501 -1445.019568 -1453.500352 -1461.797903 -1344.350809
11366    gdb_11367                 COC1=NCC(=O)N1       6.38755    1.350450    1.130510   3.1789   59.66 -0.2460  0.0015  0.2474   996.2619  0.108058 -415.912368 -415.904974 -415.904030 -415.944312  26.284 -1397.313196 -1405.115643 -1412.820198 -1303.100250
11367    gdb_11368                 C1C=C(CC1=O)CO       5.81813    1.188700    1.005370   3.3824   67.23 -0.2392 -0.0142  0.2250  1109.8625  0.129428 -383.767375 -383.759420 -383.758476 -383.800270  28.680 -1603.537126 -1612.765901 -1621.656448 -1497.166193
11368    gdb_11369                 C1C=C(NC1=O)CO       4.40107    1.402900    1.116440   3.5403   64.01 -0.2183 -0.0065  0.2118  1020.6427  0.119334 -399.842402 -399.834843 -399.833899 -399.874568  27.867 -1502.013073 -1510.601161 -1518.898712 -1401.562059
11369    gdb_11370                 C1C(=CNC1=O)CO       6.45769    1.192230    1.019120   3.7026   64.26 -0.2066  0.0021  0.2087  1081.4969  0.118702 -399.838386 -399.830469 -399.829525 -399.871141  28.289 -1499.492996 -1507.856436 -1516.153988 -1399.411586
11370    gdb_11371                 OCC1=NCC(=N)N1       4.48156    1.444250    1.134650   2.7625   64.47 -0.2301 -0.0072  0.2229  1008.0806  0.120257 -396.000749 -395.993188 -395.992244 -396.032974  27.646 -1440.502130 -1449.088336 -1457.385887 -1339.727950
11371    gdb_11372               C1C(=O)NC(=N1)CO       6.27615    1.259840    1.063080   4.1790   59.74 -0.2437 -0.0084  0.2353  1034.7266  0.107236 -415.897206 -415.889538 -415.888594 -415.929859  27.035 -1387.798904 -1395.429414 -1403.133969 -1294.030862
11372    gdb_11373               C1C(=O)OC(=N1)CO       6.22945    1.305950    1.094280   2.5935   55.61 -0.2707 -0.0208  0.2499   999.8800  0.094968 -435.775561 -435.768227 -435.767283 -435.807689  25.613 -1323.736511 -1330.688055 -1337.799615 -1236.376590
11373    gdb_11374                  CC1CC=C(CO)C1       5.35336    1.123930    0.968600   1.4814   77.52 -0.2225  0.0369  0.2594  1235.5521  0.176944 -349.019453 -349.010747 -349.009803 -349.052781  32.156 -1897.708953 -1910.021307 -1921.283838 -1765.123831
11374    gdb_11375                  CC1CN=C(CO)O1       5.08108    1.299990    1.124300   3.3932   65.38 -0.2536  0.0221  0.2757  1072.6959  0.142227 -401.021639 -401.013411 -401.012466 -401.054941  29.240 -1614.143283 -1624.088673 -1633.571589 -1501.034158
11375    gdb_11376                  CCC1=CCC(C)C1       4.23519    1.190470    1.017440   0.2114   84.79 -0.2238  0.0341  0.2579  1258.7640  0.200609 -313.099899 -313.090984 -313.090040 -313.133577  33.373 -2084.522775 -2098.481712 -2110.930236 -1939.042343
11376    gdb_11377                  CCC1=CCC(O)C1       4.20378    1.247190    1.124000   1.7110   77.32 -0.2350  0.0248  0.2598  1146.7718  0.177326 -349.025043 -349.016581 -349.015637 -349.058153  31.921 -1901.216728 -1913.682194 -1924.944726 -1768.494810
11377    gdb_11378                  CCC1=NCC(C)O1       3.71758    1.487520    1.207990   1.4885   72.52 -0.2380  0.0319  0.2699  1073.7682  0.165705 -365.100142 -365.091595 -365.090651 -365.133991  30.644 -1799.737855 -1811.260803 -1821.930338 -1673.857040
11378    gdb_11379                  COC1=NCC(C)N1       4.66255    1.388770    1.229210   1.5847   69.16 -0.2138  0.0636  0.2774  1044.8456  0.155090 -381.142643 -381.134447 -381.133503 -381.175308  29.823 -1677.803444 -1688.657467 -1698.734006 -1557.557032
11379    gdb_11380                  OCC1=CCC(O)C1       4.38802    1.244570    1.122340   2.3345   70.05 -0.2337  0.0272  0.2609  1095.5515  0.153635 -384.944593 -384.936317 -384.935373 -384.977434  30.727 -1714.400396 -1725.204846 -1735.281386 -1594.624616
11380    gdb_11381                 CCC1CC(=O)C=C1       5.43078    1.202730    1.046970   3.7220   74.90 -0.2349 -0.0432  0.1917  1137.3805  0.154094 -347.848750 -347.840807 -347.839863 -347.881664  29.333 -1790.933904 -1801.947942 -1812.024481 -1671.459955
11381    gdb_11382                 CCC1NC(=O)C=C1       4.31713    1.410160    1.127140   4.3518   71.20 -0.2412 -0.0263  0.2150  1058.1231  0.143072 -363.917673 -363.909881 -363.908937 -363.950011  28.907 -1685.579535 -1695.799147 -1705.282690 -1572.121516
11382    gdb_11383                 CCC1OC(=N)C=C1       4.15226    1.510020    1.182980   4.1113   73.29 -0.2428 -0.0319  0.2109  1029.2401  0.142993 -363.892007 -363.884426 -363.883482 -363.924082  28.334 -1669.473889 -1679.825905 -1689.309449 -1555.850835
11383    gdb_11384                 CCC1OC(=O)C=C1       4.19215    1.506730    1.183740   4.6756   67.35 -0.2674 -0.0432  0.2242  1009.4833  0.130861 -383.797688 -383.790269 -383.789325 -383.829654  27.335 -1622.558806 -1632.123926 -1641.014474 -1515.604917
11384    gdb_11385                 COC1CC(=O)C=C1       5.83554    1.254770    1.081790   3.9257   68.43 -0.2404 -0.0503  0.1901  1069.5725  0.130081 -383.761289 -383.753586 -383.752642 -383.793895  27.738 -1599.718106 -1609.105013 -1617.995561 -1493.165823
11385    gdb_11386                 COC1OC(=N)C=C1       4.51696    1.555580    1.230420   2.9012   66.15 -0.2585 -0.0384  0.2201   963.8105  0.119205 -399.813448 -399.806104 -399.805159 -399.845400  26.629 -1483.844177 -1492.567180 -1500.864104 -1383.258877
11386    gdb_11387                 COC1OC(=O)C=C1       4.56923    1.556300    1.231560   3.9421   60.23 -0.2728 -0.0534  0.2194   944.5938  0.107045 -419.713954 -419.706760 -419.705815 -419.745814  25.668 -1433.681735 -1441.610311 -1449.314239 -1339.776268
11387    gdb_11388         [NH3+]C[C-]1OC(=O)C=C1       2.74137    1.460370    0.957590   2.6851   70.94 -0.2482 -0.0743  0.1739  1175.5207  0.115664 -399.838282 -399.828792 -399.827848 -399.873682  31.982 -1499.427735 -1506.804104 -1515.101655 -1401.006086
11388    gdb_11389                 OCC1CC(=O)C=C1       5.57118    1.227680    1.065860   3.8051   67.62 -0.2362 -0.0425  0.1937  1067.9265  0.130665 -383.770755 -383.763062 -383.762118 -383.803323  28.030 -1605.658107 -1615.051289 -1623.941836 -1499.081978
11389    gdb_11390                 OCC1NC(=O)C=C1       4.26078    1.476100    1.168970   4.8968   63.79 -0.2408 -0.0278  0.2130   983.0399  0.119722 -399.838949 -399.831432 -399.830487 -399.871071  27.521 -1499.846284 -1508.460727 -1516.757651 -1399.367660
11390    gdb_11391                 OCC1OC(=N)C=C1       4.17685    1.547560    1.203370   2.1934   65.78 -0.2503 -0.0375  0.2128   964.8560  0.119905 -399.817243 -399.810074 -399.809130 -399.848915  26.757 -1486.225574 -1495.058390 -1503.355942 -1385.464571
11391    gdb_11392                  CC1CC(CO)C=C1       4.97375    1.156410    1.024770   1.2975   77.10 -0.2338  0.0286  0.2624  1195.3070  0.177324 -349.016199 -349.007660 -349.006716 -349.049354  31.899 -1895.667038 -1908.084187 -1919.346718 -1762.973358
11392    gdb_11393                  CC1OC(CO)C=C1       3.49998    1.578380    1.248190   2.6937   69.73 -0.2358  0.0082  0.2440  1009.5459  0.153602 -384.944266 -384.936192 -384.935247 -384.977024  30.056 -1714.195201 -1725.126407 -1735.202320 -1594.367337
11393    gdb_11394                  CCC1CC(C)C=C1       4.90560    1.135380    1.006020   0.1799   84.43 -0.2341  0.0273  0.2614  1267.0370  0.200728 -313.094593 -313.085828 -313.084883 -313.127936  33.204 -2081.193212 -2095.246276 -2107.694172 -1935.502565
11394    gdb_11395                  CCC1CC(O)C=C1       4.97575    1.140640    1.014210   1.7337   76.81 -0.2447  0.0137  0.2585  1209.1471  0.177409 -349.019294 -349.010826 -349.009882 -349.052471  31.899 -1897.609179 -1910.070880 -1921.333412 -1764.929303
11395    gdb_11396                  CCC1OC(C)C=C1       3.56270    1.493110    1.198250   1.3190   77.37 -0.2298  0.0178  0.2475  1089.5302  0.176459 -349.021541 -349.013010 -349.012066 -349.054730  31.777 -1899.019192 -1911.441360 -1922.703891 -1766.346846
11396    gdb_11397                  COC1CC(C)C=C1       4.98537    1.206820    1.064800   1.0477   77.91 -0.2425  0.0199  0.2624  1180.9370  0.176827 -349.009663 -349.001108 -349.000164 -349.042983  31.555 -1891.565640 -1903.972748 -1915.235279 -1758.975498
11397    gdb_11398                  COC1CC(O)C=C1       3.48923    1.589310    1.455360   2.4911   69.35 -0.2520 -0.0001  0.2519   953.4529  0.154110 -384.934488 -384.926495 -384.925551 -384.967145  29.781 -1708.059418 -1719.041453 -1729.117992 -1588.168176
11398    gdb_11399                  COC1OC(C)C=C1       3.55263    1.651090    1.340220   0.7890   69.99 -0.2516  0.0091  0.2607   983.5895  0.152994 -384.943459 -384.935252 -384.934308 -384.976330  29.928 -1713.688801 -1724.536549 -1734.613089 -1593.931846
11399    gdb_11400                  OCC1CC(O)C=C1       5.02673    1.164430    1.035840   2.2524   69.57 -0.2451  0.0144  0.2595  1136.4471  0.154004 -384.940901 -384.932669 -384.931724 -384.973905  30.579 -1712.083633 -1722.915693 -1732.991605 -1592.410137
11400    gdb_11401                  CC1=CCC(CO)C1       4.48343    1.216810    1.091500   1.4037   77.13 -0.2234  0.0367  0.2601  1155.0488  0.177160 -349.022113 -349.013485 -349.012541 -349.055280  32.055 -1899.378127 -1911.739426 -1923.001958 -1766.691976
11401    gdb_11402                  CC1=NCC(CO)O1       3.79474    1.508040    1.169880   0.6891   65.20 -0.2463  0.0232  0.2695  1029.9721  0.142475 -401.022801 -401.014680 -401.013736 -401.055864  29.149 -1614.872449 -1624.884982 -1634.368526 -1501.613349
11402    gdb_11403                  CCC1CC=C(C)C1       5.26986    1.108770    0.961220   0.2540   84.60 -0.2236  0.0360  0.2597  1294.3063  0.200533 -313.100720 -313.091849 -313.090904 -313.134046  33.382 -2085.037959 -2099.024508 -2111.472404 -1939.336645
11403    gdb_11404                  CCC1CN=C(C)O1       3.79686    1.458070    1.141380   1.4525   72.56 -0.2383  0.0331  0.2714  1099.7766  0.165451 -365.101120 -365.092543 -365.091598 -365.134780  30.768 -1800.351559 -1811.855681 -1822.524589 -1674.352144
11404    gdb_11405                  COC1CC=C(C)C1       5.42960    1.173110    1.009660   0.8417   78.11 -0.2278  0.0319  0.2597  1209.9123  0.176530 -349.016152 -349.007480 -349.006536 -349.049529  31.786 -1895.637546 -1907.971235 -1919.233766 -1763.083172
11405    gdb_11406                  COC1CN=C(C)O1       3.97399    1.551370    1.228740   2.0626   66.03 -0.2504  0.0288  0.2792  1013.4771  0.141832 -401.023104 -401.014929 -401.013985 -401.055998  28.969 -1615.062584 -1625.041232 -1634.524776 -1501.697435
11406    gdb_11407                  COC1CN=C(N)O1       4.08283    1.572890    1.245760   2.3269   62.43 -0.2251  0.0580  0.2831   976.2756  0.131562 -417.078700 -417.070888 -417.069944 -417.111031  28.445 -1501.345403 -1510.662657 -1519.553204 -1394.004341
11407    gdb_11408                  CCC1CC(=O)CO1       4.31490    1.336150    1.215660   2.0038   67.57 -0.2435 -0.0239  0.2196  1049.3446  0.153157 -384.969555 -384.961465 -384.960520 -385.002468  29.653 -1730.064276 -1740.985442 -1751.061354 -1610.333676
11408    gdb_11409                  CCC1CCC(=N)O1       3.47159    1.555930    1.218490   3.1998   72.61 -0.2526  0.0326  0.2852  1048.1497  0.166650 -365.099369 -365.091311 -365.090367 -365.132125  30.012 -1799.252791 -1811.082590 -1821.752126 -1672.686108
11409    gdb_11410                  CCC1CCC(=O)C1       4.12260    1.244060    1.008390   2.9363   75.07 -0.2343 -0.0117  0.2227  1190.5043  0.177029 -349.051485 -349.043106 -349.042162 -349.084649  31.305 -1917.809321 -1930.326871 -1941.589402 -1785.121288
11410    gdb_11411                  CCC1CCC(=O)N1       4.01204    1.338410    1.057490   3.9766   72.45 -0.2356  0.0378  0.2734  1136.6440  0.166949 -365.124019 -365.115866 -365.114922 -365.156815  30.380 -1814.720887 -1826.491074 -1837.160609 -1688.179305
11411    gdb_11412                  CCC1CCC(=O)O1       3.48988    1.559880    1.217980   4.2683   67.64 -0.2623  0.0168  0.2791  1030.0140  0.154489 -385.002006 -384.994092 -384.993148 -385.034676  29.062 -1750.427570 -1761.459179 -1771.535718 -1630.544486
11412    gdb_11413                  CCC1CNC(=O)C1       5.54006    1.157770    1.000400   3.9261   71.77 -0.2354  0.0384  0.2738  1179.1519  0.167074 -365.121098 -365.112947 -365.112003 -365.153828  30.304 -1812.887934 -1824.659375 -1835.328911 -1686.304936
11413    gdb_11414                  CCC1CNC(=O)N1       3.65411    1.511940    1.213540   4.0856   67.96 -0.2432  0.0616  0.3047  1030.6973  0.156119 -381.180649 -381.172715 -381.171771 -381.213074  29.633 -1701.652551 -1712.670981 -1722.747521 -1581.255537
11414    gdb_11415                  CCC1CNC(=O)O1       4.22103    1.425310    1.121210   4.8315   64.74 -0.2599  0.0541  0.3141  1058.4292  0.143568 -401.061841 -401.054035 -401.053091 -401.094372  28.389 -1639.370400 -1649.580599 -1659.064143 -1525.777466
11415    gdb_11416                  CCC1COC(=N)C1       5.61770    1.172070    1.015290   3.3556   72.97 -0.2536  0.0333  0.2868  1174.5899  0.166772 -365.095012 -365.086947 -365.086002 -365.127691  29.961 -1796.518734 -1808.344141 -1819.013049 -1669.903733
11416    gdb_11417                  CCC1COC(=N)O1       3.74898    1.577910    1.249730   4.2316   65.65 -0.2519  0.0573  0.3093   999.3504  0.143003 -401.029016 -401.021240 -401.020296 -401.061679  28.177 -1618.772417 -1629.001441 -1638.484985 -1505.262314
11417    gdb_11418                  CCC1COC(=O)C1       5.67667    1.169800    1.014510   4.5866   67.69 -0.2619  0.0166  0.2785  1153.4712  0.154626 -384.997383 -384.989478 -384.988534 -385.029961  29.007 -1747.526596 -1758.563852 -1768.640392 -1627.585781
11418    gdb_11419                  CCC1COC(=O)N1       3.77517    1.505090    1.214320   5.1054   64.22 -0.2591  0.0517  0.3107  1015.7408  0.143574 -401.058747 -401.050956 -401.050012 -401.091302  28.386 -1637.428887 -1647.648499 -1657.132042 -1523.851013
11419    gdb_11420                  CCC1COC(=O)O1       4.36444    1.423620    1.129780   5.2389   61.05 -0.2892  0.0429  0.3321  1039.3848  0.131072 -420.937718 -420.930090 -420.929146 -420.970378  27.059 -1573.753039 -1583.186382 -1592.076929 -1466.978618
11420    gdb_11421                  CCC1OCC(=N)O1       3.77541    1.557970    1.228970   2.1648   65.64 -0.2667  0.0221  0.2888  1008.9037  0.142384 -401.021643 -401.013723 -401.012779 -401.054538  28.523 -1614.145793 -1624.284456 -1633.768000 -1500.781272
11421    gdb_11422                  CCC1OCC(=O)O1       4.26773    1.450480    1.140430   2.9162   61.49 -0.2722  0.0042  0.2764  1034.0803  0.130212 -420.924611 -420.916892 -420.915947 -420.957205  27.551 -1565.528278 -1574.904518 -1583.794438 -1458.712441
11422    gdb_11423                  CCN1CCC(=O)C1       3.74232    1.428330    1.184000   2.4552   71.49 -0.2103 -0.0170  0.1933  1067.1146  0.165560 -365.079339 -365.071177 -365.070233 -365.112375  30.327 -1786.683785 -1798.448324 -1809.117860 -1660.292805
11423    gdb_11424                  COC1CC(=O)CO1       4.37784    1.442120    1.311720   2.4606   61.06 -0.2464 -0.0239  0.2225   965.0694  0.129613 -420.894720 -420.886938 -420.885994 -420.927403  27.815 -1546.771407 -1556.108113 -1564.998661 -1440.011418
11424    gdb_11425                  COC1CCC(=N)O1       3.66977    1.644640    1.305660   2.8113   65.90 -0.2620  0.0291  0.2910   968.0343  0.142996 -401.022850 -401.015102 -401.014158 -401.055332  28.213 -1614.903197 -1625.149791 -1634.633335 -1501.279514
11425    gdb_11426                  COC1CCC(=O)C1       4.45756    1.289950    1.051260   2.3885   68.48 -0.2375 -0.0170  0.2205  1114.6738  0.153152 -384.966067 -384.957929 -384.956984 -384.999080  29.673 -1727.875524 -1738.766571 -1748.842483 -1608.207676
11426    gdb_11427                  COC1CCC(=O)O1       3.68829    1.649880    1.305270   3.5891   60.99 -0.2658  0.0123  0.2781   949.8375  0.130808 -420.925176 -420.917568 -420.916624 -420.957586  27.285 -1565.882821 -1575.328714 -1584.219262 -1458.951522
11427    gdb_11428                  COC1CNC(=O)C1       4.59577    1.350710    1.207710   4.6836   65.33 -0.2380  0.0385  0.2765  1027.0657  0.142882 -401.035107 -401.027177 -401.026232 -401.067836  28.713 -1622.594574 -1632.726962 -1642.209878 -1509.125887
11428    gdb_11429                  COC1CNC(=O)O1       4.03476    1.619170    1.283940   4.2172   57.90 -0.2626  0.0546  0.3171   938.0259  0.119702 -436.983306 -436.975696 -436.974752 -437.015739  26.809 -1453.755748 -1462.311206 -1470.608757 -1353.216256
11429    gdb_11430                  COC1COC(=N)C1       4.45932    1.394960    1.263460   4.0208   66.41 -0.2530  0.0317  0.2847  1008.6906  0.142601 -401.008710 -401.000908 -400.999964 -401.041302  28.294 -1606.030219 -1616.242928 -1625.726472 -1492.475563
11430    gdb_11431                  COC1COC(=N)O1       4.04965    1.637810    1.307240   3.6798   59.17 -0.2561  0.0546  0.3108   933.4147  0.119324 -436.951039 -436.943569 -436.942625 -436.983419  26.394 -1433.507915 -1442.151224 -1450.448775 -1332.935165
11431    gdb_11432                  COC1COC(=O)C1       4.56405    1.385820    1.252160   5.1005   61.29 -0.2635  0.0152  0.2786   992.9729  0.130469 -420.911152 -420.903515 -420.902571 -420.943633  27.341 -1557.082635 -1566.510330 -1575.400878 -1450.195889
11432    gdb_11433                  COC1COC(=O)O1       4.18061    1.611440    1.289450   4.8825   54.28 -0.2898  0.0397  0.3295   922.1670  0.107439 -456.859049 -456.851772 -456.850827 -456.891320  25.237 -1388.054301 -1395.930166 -1403.634094 -1294.150716
11433    gdb_11434                  OCC1CC(=O)CN1       4.31299    1.334160    1.212830   3.0399   64.00 -0.2287 -0.0188  0.2099  1013.7956  0.142755 -401.011287 -401.003446 -401.002502 -401.043865  29.022 -1607.647310 -1617.835546 -1627.319090 -1494.083869
11434    gdb_11435                  OCC1CC(=O)CO1       4.45349    1.361210    1.227220   0.8968   60.38 -0.2537 -0.0331  0.2206   987.1386  0.130130 -420.892079 -420.884429 -420.883484 -420.924629  27.956 -1545.114156 -1554.533693 -1563.423613 -1438.270708
11435    gdb_11436                  OCC1CCC(=N)O1       3.51131    1.598510    1.238040   2.2841   65.28 -0.2601  0.0227  0.2828   986.0839  0.143592 -401.021183 -401.013547 -401.012603 -401.053497  28.416 -1613.857139 -1624.174015 -1633.657558 -1500.128035
11436    gdb_11437                  OCC1CCC(=O)C1       4.20377    1.265460    1.020930   3.9341   67.99 -0.2338 -0.0109  0.2229  1126.5783  0.153640 -384.972299 -384.964161 -384.963217 -385.005241  29.995 -1731.786161 -1742.677207 -1752.753746 -1612.073759
11437    gdb_11438                  OCC1CCC(=O)N1       4.03154    1.384190    1.082970   4.7026   65.32 -0.2349  0.0398  0.2747  1065.9848  0.143560 -401.045957 -401.038050 -401.037106 -401.078573  29.012 -1629.403047 -1639.549868 -1649.033411 -1515.863451
11438    gdb_11439                  OCC1CCC(=O)O1       3.52987    1.600970    1.235940   3.7510   60.34 -0.2716  0.0065  0.2781   968.9881  0.131385 -420.923779 -420.916268 -420.915324 -420.956091  27.472 -1565.006191 -1574.512952 -1583.403500 -1458.013396
11439    gdb_11440                  OCC1CNC(=O)C1       4.54007    1.300050    1.175300   3.2754   64.36 -0.2367  0.0384  0.2750  1030.9618  0.143682 -401.042641 -401.034738 -401.033794 -401.075228  28.969 -1627.322227 -1637.471558 -1646.955101 -1513.764434
11440    gdb_11441                  OCC1CNC(=O)N1       3.67544    1.576200    1.248700   4.5211   60.86 -0.2434  0.0580  0.3014   961.4947  0.132835 -417.102495 -417.094854 -417.093910 -417.134610  28.167 -1516.276980 -1525.701537 -1534.592085 -1408.800376
11441    gdb_11442                  OCC1CNC(=O)O1       3.77754    1.604440    1.249700   4.3936   57.07 -0.2662  0.0472  0.3134   941.8502  0.120481 -436.983059 -436.975664 -436.974720 -437.015190  26.811 -1453.600753 -1462.291125 -1470.588677 -1352.871753
11442    gdb_11443                  OCC1COC(=N)C1       4.39115    1.343490    1.230670   2.7246   65.35 -0.2537  0.0319  0.2856  1012.3034  0.143390 -401.016363 -401.008563 -401.007619 -401.048867  28.592 -1610.832546 -1621.046510 -1630.530053 -1497.222669
11443    gdb_11444                  OCC1COC(=N)O1       3.79345    1.621320    1.271220   3.5880   58.40 -0.2611  0.0476  0.3087   937.1105  0.119865 -436.950349 -436.942977 -436.942032 -436.982636  26.592 -1433.074934 -1441.779739 -1450.076663 -1332.443825
11444    gdb_11445                  OCC1COC(=O)C1       4.52414    1.330780    1.213430   4.0476   60.33 -0.2634  0.0155  0.2789   998.8518  0.131215 -420.918767 -420.911128 -420.910184 -420.951157  27.647 -1561.861116 -1571.287556 -1580.178104 -1454.917267
11445    gdb_11446                  OCC1COC(=O)N1       3.78773    1.573580    1.252600   5.2817   57.18 -0.2599  0.0475  0.3074   944.7529  0.120293 -436.980362 -436.972886 -436.971941 -437.012566  26.900 -1451.908361 -1460.547905 -1468.844829 -1351.225170
11446    gdb_11447                  OCC1COC(=O)O1       3.94673    1.577740    1.241430   3.9435   53.56 -0.2849  0.0336  0.3185   931.8257  0.107916 -456.858232 -456.851003 -456.850059 -456.890619  25.464 -1387.541626 -1395.447612 -1403.152167 -1293.710832
11447    gdb_11448                  OCC1OCC(=N)O1       3.46293    1.790880    1.591800   2.1609   58.17 -0.2620  0.0181  0.2801   847.6720  0.119415 -436.942133 -436.934730 -436.933786 -436.974194  26.845 -1427.919320 -1436.604672 -1444.902223 -1327.146394
11448    gdb_11449                  OCC1OCC(=O)O1       3.44716    1.827810    1.608890   2.2871   53.41 -0.2691  0.0008  0.2699   823.7611  0.107249 -456.844275 -456.837052 -456.836108 -456.876182  25.862 -1378.783483 -1386.693234 -1394.397789 -1284.651485
11449    gdb_11450                  CC1=CC(CO)CC1       3.86722    1.262630    1.005660   1.8954   77.91 -0.2296  0.0248  0.2544  1199.0777  0.177229 -349.022359 -349.013658 -349.012713 -349.055726  32.156 -1899.532494 -1911.847986 -1923.109890 -1766.971845
11450    gdb_11451                  CC1=CC(CO)OC1       5.21015    1.229170    1.079020   3.1153   70.82 -0.2310  0.0149  0.2459  1120.4812  0.153447 -384.946060 -384.937763 -384.936819 -384.978981  30.248 -1715.320952 -1726.112224 -1736.188764 -1595.595372
11451    gdb_11452                  CC1=NC(CO)CO1       3.98429    1.442350    1.134750   2.3322   65.83 -0.2457  0.0180  0.2637  1050.7303  0.142787 -401.022248 -401.014173 -401.013229 -401.055229  28.928 -1614.525436 -1624.566835 -1634.050379 -1501.214881
11452    gdb_11453                  CCC1CCC(C)=C1       3.84248    1.245600    0.997300   0.2557   85.55 -0.2240  0.0337  0.2577  1262.3708  0.200510 -313.100727 -313.091777 -313.090833 -313.134200  33.474 -2085.042352 -2098.979327 -2111.427850 -1939.433281
11453    gdb_11454                  CCC1COC(C)=N1       4.04288    1.374690    1.099660   1.0475   73.23 -0.2392  0.0301  0.2693  1129.8143  0.165574 -365.098687 -365.090101 -365.089157 -365.132258  30.745 -1798.824830 -1810.323304 -1820.992840 -1672.769567
11454    gdb_11455                  CCC1OCC(C)=C1       5.18814    1.197670    1.049570   1.7042   78.60 -0.2247  0.0242  0.2489  1197.6177  0.176163 -349.023237 -349.014418 -349.013474 -349.056769  32.027 -1900.083447 -1912.324892 -1923.587424 -1767.626337
11455    gdb_11456                  COC1CCC(C)=C1       4.16010    1.287540    1.040660   1.1883   78.90 -0.2335  0.0262  0.2597  1186.9578  0.176581 -349.016076 -349.007335 -349.006390 -349.049567  31.820 -1895.589855 -1907.880246 -1919.142150 -1763.107017
11456    gdb_11457                  COC1OCC(C)=C1       5.16487    1.286130    1.128850   1.2654   71.36 -0.2465  0.0154  0.2620  1105.8417  0.152717 -384.945435 -384.936966 -384.936021 -384.978574  30.188 -1714.928759 -1725.612099 -1735.688011 -1595.339976
11457    gdb_11458                  NC1=NC(CO)CO1       4.03701    1.481760    1.163590   3.3045   62.26 -0.2278  0.0477  0.2755  1004.4551  0.132425 -417.078624 -417.070884 -417.069940 -417.111202  28.470 -1501.297712 -1510.660147 -1519.550694 -1394.111645
11458    gdb_11459                   CC1CC(CO)CO1       4.47913    1.212620    1.104500   1.7816   71.14 -0.2460  0.0769  0.3230  1143.6728  0.177412 -386.147639 -386.139014 -386.138070 -386.181377  31.702 -1841.470969 -1853.833523 -1865.096055 -1708.887102
11459    gdb_11460                   CC1CCC(CO)C1       4.65293    1.122880    0.993480   1.2073   78.04 -0.2615  0.0796  0.3411  1248.1849  0.201091 -350.223452 -350.214500 -350.213556 -350.257431  33.460 -2025.377541 -2039.312634 -2051.761157 -1879.829966
11460    gdb_11461                   CC1CCC(CO)O1       3.18418    1.557180    1.195630   2.8411   70.96 -0.2436  0.0795  0.3231  1067.4936  0.177756 -386.154280 -386.145872 -386.144928 -386.187599  31.425 -1845.638256 -1858.136980 -1869.399512 -1712.791463
11461    gdb_11462                   CC1COC(CO)C1       4.03656    1.287680    1.185940   2.6147   70.62 -0.2518  0.0794  0.3312  1100.7866  0.177969 -386.148440 -386.140033 -386.139089 -386.181937  31.286 -1841.973603 -1854.472955 -1865.735487 -1709.238507
11462    gdb_11463                   CC1COC(CO)O1       3.12767    1.780920    1.555520   2.1614   63.86 -0.2499  0.0793  0.3292   911.0607  0.153761 -422.078582 -422.070445 -422.069501 -422.111325  29.802 -1661.803847 -1672.694893 -1682.771433 -1541.710547
11463    gdb_11464                   CC1OCC(CO)O1       3.40242    1.583790    1.248450   1.7232   64.05 -0.2533  0.0893  0.3426  1007.6795  0.153781 -422.080031 -422.071863 -422.070919 -422.113101  29.814 -1662.713107 -1673.584701 -1683.661240 -1542.825003
11464    gdb_11465                   CCC1CC(C)CO1       5.08290    1.141800    1.006990   1.5609   78.66 -0.2370  0.0847  0.3217  1257.7169  0.200450 -350.226909 -350.217872 -350.216928 -350.260974  33.237 -2027.546840 -2041.428594 -2053.877118 -1882.053231
11465    gdb_11466                   CCC1CC(O)CO1       3.44314    1.460230    1.354100   1.6958   71.09 -0.2406  0.0707  0.3114  1035.5301  0.177080 -386.149921 -386.141311 -386.140367 -386.183313  31.798 -1842.902944 -1855.274912 -1866.537443 -1710.101960
11466    gdb_11467                   CCC1CCC(C)C1       4.76364    1.083970    0.945460   0.1158   85.29 -0.2965  0.0813  0.3778  1342.9761  0.224568 -314.302021 -314.292789 -314.291845 -314.336171  34.744 -2211.013529 -2226.550652 -2240.185167 -2052.458320
11467    gdb_11468                   CCC1CCC(C)O1       3.58110    1.360310    1.063840   1.1820   78.66 -0.2459  0.0849  0.3308  1200.6026  0.200625 -350.231253 -350.222254 -350.221310 -350.265407  33.187 -2030.272739 -2044.178338 -2056.626862 -1884.834978
11468    gdb_11469                   CCC1CCC(O)C1       3.90180    1.227030    1.121380   1.3140   77.80 -0.2591  0.0746  0.3338  1181.5371  0.201302 -350.226564 -350.217802 -350.216858 -350.260391  33.264 -2027.330349 -2041.384668 -2053.833192 -1881.687393
11469    gdb_11470                   CCC1COC(C)C1       5.09512    1.118880    0.985040   1.6080   78.48 -0.2368  0.0833  0.3202  1272.2633  0.200513 -350.225890 -350.216869 -350.215925 -350.259839  33.204 -2026.907408 -2040.799203 -2053.247726 -1881.341008
11470    gdb_11471                   CCC1COC(C)O1       3.93549    1.363430    1.094210   1.0834   71.67 -0.2515  0.0915  0.3430  1145.1286  0.176520 -386.157797 -386.148991 -386.148047 -386.191805  31.621 -1847.845205 -1860.094181 -1871.356712 -1715.430766
11471    gdb_11472                   CCC1OCC(C)O1       5.07022    1.234480    1.071270   1.1100   71.84 -0.2489  0.0905  0.3394  1173.0262  0.176501 -386.157697 -386.148880 -386.147936 -386.191701  31.629 -1847.782454 -1860.024527 -1871.287059 -1715.365505
11472    gdb_11473                   COC1CC(C)CO1       4.44951    1.292640    1.175510   0.7352   71.33 -0.2579  0.0849  0.3427  1115.3011  0.177351 -386.150807 -386.142255 -386.141311 -386.184267  31.227 -1843.458917 -1855.867280 -1867.129812 -1710.700603
11473    gdb_11474                   COC1CC(O)CO1       4.55781    1.304910    1.182260   1.3815   64.17 -0.2576  0.0657  0.3233  1061.2964  0.153682 -422.072152 -422.063815 -422.062871 -422.105555  30.091 -1657.768964 -1668.534508 -1678.611048 -1538.089820
11474    gdb_11475                   COC1CCC(C)C1       4.18386    1.237950    1.114760   1.0224   78.64 -0.2449  0.0814  0.3263  1186.5670  0.200584 -350.218207 -350.209308 -350.208364 -350.252589  33.058 -2022.086257 -2036.054607 -2048.503131 -1876.791568
11475    gdb_11476                   COC1CCC(C)O1       3.22683    1.700540    1.395900   0.6383   70.79 -0.2553  0.0844  0.3397   991.3836  0.177226 -386.153955 -386.145402 -386.144458 -386.187296  31.312 -1845.434316 -1857.842051 -1869.104582 -1712.601328
11476    gdb_11477                   COC1CCC(O)C1       4.08498    1.290650    1.170680   2.2735   71.29 -0.2441  0.0725  0.3166  1107.3948  0.177195 -386.141418 -386.132858 -386.131914 -386.175134  31.705 -1837.567235 -1849.970578 -1861.233110 -1704.969563
11477    gdb_11478                   COC1COC(C)C1       3.30851    1.547960    1.402160   1.8153   71.50 -0.2379  0.0810  0.3188  1014.4972  0.176717 -386.140222 -386.131602 -386.130658 -386.173762  31.380 -1836.816734 -1849.182427 -1860.444958 -1704.108621
11478    gdb_11479                   OCC1CC(O)CO1       3.43843    1.510690    1.400860   3.5125   63.59 -0.2417  0.0639  0.3056   965.0761  0.154273 -422.073184 -422.065044 -422.064100 -422.105995  30.106 -1658.416553 -1669.305717 -1679.382256 -1538.365924
11479    gdb_11480                   OCC1CCC(O)C1       3.42644    1.407540    1.296450   1.0477   70.41 -0.2538  0.0707  0.3245  1040.3501  0.177943 -386.148350 -386.139808 -386.138864 -386.181664  31.987 -1841.917128 -1854.331766 -1865.594297 -1709.067197
11480    gdb_11481                 C1CC1NC(=N)C#N       5.50395    1.128010    0.991530   3.0775   69.48 -0.2517 -0.0420  0.2098  1141.7078  0.119298 -358.839263 -358.831216 -358.830272 -358.872404  28.684 -1475.844065 -1484.125928 -1492.423480 -1375.900706
11481    gdb_11482                 C#CC(=O)CC1CC1       3.32612    1.432080    1.085860   2.9241   71.25 -0.2570 -0.0570  0.2000  1078.8727  0.128484 -346.567157 -346.558754 -346.557809 -346.601267  29.957 -1614.574382 -1623.522660 -1632.412580 -1509.221896
11482    gdb_11483                 C1CC1CC(=O)C#N       3.36128    1.470760    1.099380   3.6637   66.34 -0.2856 -0.0852  0.2004  1044.9028  0.117899 -362.668231 -362.660148 -362.659204 -362.701952  28.177 -1529.395055 -1537.654956 -1545.952508 -1430.175842
11483    gdb_11484                 O=C(CC1CN1)C#C       3.32728    1.492110    1.117820   2.9604   67.83 -0.2509 -0.0640  0.1870  1036.0854  0.117321 -362.606304 -362.598099 -362.597155 -362.640045  28.928 -1490.535305 -1498.718650 -1507.016202 -1391.328643
11484    gdb_11485                 O=C(CC1CN1)C#N       3.37646    1.503000    1.129340   3.9766   62.91 -0.2647 -0.0932  0.1715  1009.7995  0.106574 -378.705941 -378.698001 -378.697057 -378.739485  27.231 -1404.454248 -1411.914703 -1419.619258 -1311.501340
11485    gdb_11486                 O=C(CC1CO1)C#C       5.58618    1.062010    0.965030   3.7532   65.15 -0.2691 -0.0623  0.2068  1165.3864  0.104076 -382.489510 -382.481305 -382.480361 -382.523363  28.404 -1429.516958 -1436.811750 -1444.516305 -1337.118140
11486    gdb_11487                 O=C(CC1CO1)C#N       5.72141    1.060250    0.961620   4.1110   59.81 -0.2871 -0.0917  0.1954  1141.9377  0.093421 -398.588956 -398.581040 -398.580096 -398.622686  26.619 -1343.316046 -1349.903008 -1357.014568 -1257.217419
11487    gdb_11488                 C#CC(=O)CN1CC1       3.51904    1.401940    1.132660   2.5654   68.46 -0.2471 -0.0589  0.1882  1050.2273  0.116457 -362.598097 -362.589837 -362.588893 -362.632235  28.964 -1485.385339 -1493.534171 -1501.831722 -1386.427797
11488    gdb_11489                 C1CN1CC(=O)C#N       3.56076    1.417570    1.142100   4.4977   63.45 -0.2644 -0.0879  0.1764  1023.2532  0.105758 -378.698698 -378.690707 -378.689762 -378.732854  27.239 -1399.909201 -1407.337652 -1415.041580 -1307.340328
11489    gdb_11490                 C#CC(=O)NC1CC1       5.54799    1.141710    1.004030   3.5785   69.83 -0.2538 -0.0256  0.2283  1140.7403  0.117495 -362.636548 -362.628283 -362.627338 -362.670073  29.545 -1509.513688 -1517.659382 -1525.956306 -1410.171483
11490    gdb_11491                 C#CC(=O)OC1CC1       5.49201    1.161230    1.033190   1.9176   66.53 -0.2775 -0.0422  0.2353  1113.1009  0.104877 -382.510980 -382.503033 -382.502089 -382.544340  28.153 -1442.989576 -1450.446265 -1458.150821 -1350.281396
11491    gdb_11492                 C1CC1OC(=O)C#N       5.47204    1.159970    1.031750   4.3354   61.37 -0.3022 -0.0699  0.2323  1091.6424  0.094335 -398.610239 -398.602602 -398.601658 -398.643494  26.310 -1356.671320 -1363.433357 -1370.544917 -1270.274626
11492    gdb_11493                 C1CC1NC(=N)C=O       6.36661    1.035980    0.940210   3.5951   68.88 -0.2387 -0.0689  0.1699  1205.8496  0.129942 -379.912923 -379.904710 -379.903766 -379.946211  29.313 -1533.994696 -1543.060946 -1551.951494 -1427.510184
11493    gdb_11494                 C1CC1CC(=O)C=O       3.21702    1.491170    1.151690   1.1725   65.87 -0.2476 -0.0951  0.1525  1038.8528  0.128620 -383.743860 -383.735588 -383.734643 -383.777593  28.933 -1588.781252 -1597.811106 -1606.701026 -1482.936171
11494    gdb_11495                 O=CC(=O)CC1CN1       3.29234    1.566070    1.186490   1.8375   62.45 -0.2461 -0.1036  0.1425   991.9363  0.117615 -399.783986 -399.775987 -399.775043 -399.817121  27.855 -1465.356507 -1473.668491 -1481.966042 -1365.513550
11495    gdb_11496                 O=CC(=O)CC1CO1       4.45403    1.148830    0.991650   2.1572   58.84 -0.2567 -0.1007  0.1561  1130.1642  0.104079 -419.665414 -419.657269 -419.656325 -419.699621  27.377 -1403.222448 -1410.554263 -1418.258819 -1310.789745
11496    gdb_11497                 C1CN1CC(=O)C=O       3.68381    1.376810    1.118510   1.8988   63.23 -0.2459 -0.0949  0.1511  1049.6602  0.116638 -399.772519 -399.764311 -399.763367 -399.806669  27.948 -1458.160861 -1466.341696 -1474.639247 -1358.954826
11497    gdb_11498                 C1CC1NC(=O)C=O       4.12968    1.200050    1.004740   2.4139   66.07 -0.2475 -0.0760  0.1714  1141.1622  0.117831 -399.817521 -399.809433 -399.808489 -399.851901  28.238 -1486.400021 -1494.656157 -1502.953708 -1387.338313
11498    gdb_11499                 C1CC1OC(=O)C=O       4.30741    1.255450    1.051710   1.8685   60.73 -0.2660 -0.0852  0.1808  1089.2304  0.104885 -419.685927 -419.677966 -419.677022 -419.719950  27.159 -1416.094540 -1423.541817 -1431.246373 -1323.546375
11499    gdb_11500                 C1CC1N=C(C#N)N       5.12328    1.094970    0.971280   4.9393   74.75 -0.2414 -0.0391  0.2023  1176.0215  0.118692 -358.839146 -358.830976 -358.830032 -358.872349  29.489 -1475.770646 -1483.975326 -1492.272878 -1375.866193
11500    gdb_11501                 C1CC1N=C(C=O)N       6.15703    1.009040    0.930940   2.8198   75.73 -0.2303 -0.0589  0.1714  1229.9859  0.129889 -379.922776 -379.914601 -379.913657 -379.955911  29.815 -1540.177542 -1549.267638 -1558.158185 -1433.597021
11501    gdb_11502                  CC(CC1CC1)C#C       4.75177    1.038070    0.909640   0.7760   81.13 -0.2552  0.0590  0.3141  1301.5978  0.175269 -311.826921 -311.817730 -311.816785 -311.860977  34.063 -1913.569243 -1925.577882 -1936.839786 -1781.696971
11502    gdb_11503                  CC(CC1CC1)C#N       4.78237    1.040800    0.911620   4.2092   75.84 -0.2894  0.0398  0.3292  1272.9170  0.165122 -327.936134 -327.927314 -327.926370 -327.969981  31.936 -1833.497212 -1844.849477 -1855.519013 -1707.871165
11503    gdb_11504                  CC(CC1CN1)C#N       4.37885    1.052080    0.940380   2.8842   72.52 -0.2570  0.0334  0.2904  1244.7631  0.154109 -343.975576 -343.966945 -343.966001 -344.009400  30.854 -1709.643250 -1720.224935 -1730.301474 -1590.380145
11504    gdb_11505                  CC(CC1CO1)C#C       4.46330    1.066560    0.951580   1.6699   74.24 -0.2592  0.0548  0.3140  1240.6929  0.151443 -347.749648 -347.740713 -347.739769 -347.783747  32.239 -1728.746507 -1739.138056 -1749.214595 -1610.016157
11505    gdb_11506                  CC(CC1CO1)C#N       4.48526    1.075690    0.960970   4.0771   68.98 -0.2820  0.0354  0.3174  1206.8237  0.141246 -363.858334 -363.849757 -363.848813 -363.892280  30.131 -1648.343779 -1658.070796 -1667.554339 -1535.894793
11506    gdb_11507                  CC(CN1CC1)C#C       4.80862    1.095790    0.952720   1.1702   78.14 -0.2369  0.0587  0.2956  1237.3052  0.163682 -327.860857 -327.851908 -327.850963 -327.894522  32.916 -1786.260217 -1797.531533 -1808.200441 -1660.519963
11507    gdb_11508                  CC(CN1CC1)C#N       4.84953    1.096630    0.953560   4.0902   72.94 -0.2511  0.0394  0.2904  1210.7740  0.153481 -343.969668 -343.961069 -343.960125 -344.003195  30.826 -1705.935927 -1716.537692 -1726.614231 -1586.486452
11508    gdb_11509                  CC(NC1CC1)C#N       4.83458    1.091120    0.946990   4.4142   72.94 -0.2294  0.0301  0.2595  1222.8012  0.153278 -343.969650 -343.960920 -343.959976 -344.003455  31.684 -1705.924632 -1716.444193 -1726.520732 -1586.649604
11509    gdb_11510                  CC(OC1CC1)C#C       4.81959    1.140620    0.979830   1.3193   74.88 -0.2428  0.0386  0.2814  1203.7192  0.150731 -347.741015 -347.732110 -347.731166 -347.774987  32.659 -1723.329222 -1733.739596 -1743.816136 -1604.519178
11510    gdb_11511                  CC(OC1CC1)C#N       3.54378    1.324140    1.085610   3.3623   69.27 -0.2714  0.0200  0.2913  1118.9956  0.140628 -363.852294 -363.843740 -363.842796 -363.885950  30.556 -1644.553624 -1654.295074 -1663.778618 -1531.922661
11511    gdb_11512                  NC(CC1CC1)C#N       5.00552    1.040600    0.916400   2.9559   72.65 -0.2650  0.0297  0.2947  1251.6134  0.154294 -343.978027 -343.969312 -343.968367 -344.011956  31.448 -1711.181275 -1721.710248 -1731.786161 -1591.984058
11512    gdb_11513                  NC(CC1CN1)C#N       4.54916    1.043390    0.940250   1.8328   69.33 -0.2520  0.0230  0.2750  1228.3212  0.143313 -360.018665 -360.010193 -360.009249 -360.052155  30.371 -1588.077814 -1597.870092 -1607.353636 -1474.982495
11513    gdb_11514                  NC(CC1CO1)C#N       4.69804    1.079570    0.967170   4.9425   65.41 -0.2646  0.0202  0.2848  1179.2189  0.130264 -379.898161 -379.889718 -379.888773 -379.931918  29.743 -1524.731408 -1533.653331 -1542.543251 -1418.541198
11514    gdb_11515                  NC(CN1CC1)C#N       4.98194    1.104510    0.966780   4.8756   69.32 -0.2521  0.0250  0.2772  1181.8546  0.142528 -360.010091 -360.001602 -360.000658 -360.043596  30.388 -1582.697552 -1592.479163 -1601.962706 -1469.611645
11515    gdb_11516                  OC(CC1CC1)C#C       5.10045    1.053650    0.932890   1.2164   74.08 -0.2591  0.0341  0.2932  1246.2571  0.151650 -347.749166 -347.740205 -347.739261 -347.783155  32.792 -1728.444048 -1738.819281 -1748.895821 -1609.644671
11516    gdb_11517                  OC(CC1CC1)C#N       5.11426    1.054080    0.932970   3.5374   68.94 -0.2870  0.0134  0.3004  1220.5803  0.141362 -363.855862 -363.847272 -363.846328 -363.889663  30.731 -1646.792576 -1656.511436 -1665.994979 -1534.252602
11517    gdb_11518                  OC(CC1CN1)C#C       4.76414    1.036890    0.938920   2.8407   70.73 -0.2438  0.0273  0.2711  1236.6451  0.140716 -363.789517 -363.780802 -363.779858 -363.823135  31.675 -1605.160492 -1614.800913 -1624.284456 -1492.505684
11518    gdb_11519                  OC(CC1CN1)C#N       4.74933    1.040490    0.942140   2.8047   65.68 -0.2573  0.0060  0.2633  1209.0373  0.130394 -379.895382 -379.887043 -379.886099 -379.928792  29.621 -1522.987561 -1531.974745 -1540.865292 -1416.579605
11519    gdb_11520                  OC(CC1CO1)C#C       4.89215    1.051730    0.951970   2.8012   67.21 -0.2647  0.0276  0.2923  1206.0091  0.127862 -383.672679 -383.664028 -383.663084 -383.706378  30.964 -1544.114534 -1552.906562 -1561.797110 -1438.248118
11520    gdb_11521                  OC(CC1CO1)C#N       4.86571    1.061410    0.960560   3.8226   62.12 -0.2817  0.0063  0.2879  1173.6666  0.117569 -399.778459 -399.770195 -399.769251 -399.811932  28.885 -1461.888265 -1470.033959 -1478.331510 -1362.257406
11521    gdb_11522                  OC(CN1CC1)C#C       5.23384    1.112840    0.974570   2.0891   71.28 -0.2353  0.0314  0.2667  1182.6590  0.140055 -363.783052 -363.774368 -363.773423 -363.816457  31.644 -1601.103646 -1610.763520 -1620.246436 -1488.315179
11522    gdb_11523                  OC(CN1CC1)C#N       5.25251    1.111550    0.972370   3.6119   66.23 -0.2514  0.0103  0.2617  1159.4808  0.129681 -379.889097 -379.880771 -379.879827 -379.922348  29.618 -1519.043667 -1528.039008 -1536.929556 -1412.535937
11523    gdb_11524                  CC(CC1CC1)C=O       4.62100    0.999950    0.877730   2.8111   76.09 -0.2441 -0.0180  0.2261  1327.0073  0.175255 -349.004612 -348.995412 -348.994468 -349.039326  32.865 -1888.396092 -1900.398456 -1911.660988 -1756.680698
11524    gdb_11525                  CC(CC1CO1)C=O       4.01148    1.056480    0.944800   3.5918   69.27 -0.2485 -0.0224  0.2261  1247.9518  0.151203 -384.926801 -384.917749 -384.916804 -384.962124  31.135 -1703.235756 -1713.553259 -1723.629171 -1585.017453
11525    gdb_11526                  CC(CN1CC1)C=O       4.66116    1.057710    0.919200   3.2361   73.05 -0.2398 -0.0222  0.2176  1260.4403  0.163415 -365.037348 -365.028298 -365.027354 -365.072200  31.810 -1760.334055 -1771.541366 -1782.210901 -1635.082631
11526    gdb_11527                  CC(OC1CC1)C=O       5.46604    1.058080    0.935900   2.7334   69.03 -0.2521 -0.0276  0.2245  1232.3980  0.150578 -384.923333 -384.914400 -384.913456 -384.957775  31.554 -1701.059555 -1711.451731 -1721.528271 -1582.288416
11527    gdb_11528                  CN(CC1CC1)C=O       4.22656    1.116240    1.007990   3.8946   73.40 -0.2393  0.0332  0.2725  1211.9490  0.165174 -365.072982 -365.064127 -365.063183 -365.107398  31.330 -1782.694711 -1794.024386 -1804.693921 -1657.169693
11528    gdb_11529                  CN(CC1CN1)C=O       5.56738    1.043770    0.941360   3.8147   70.57 -0.2466  0.0267  0.2733  1224.2692  0.154159 -381.112533 -381.103973 -381.103029 -381.146185  30.273 -1658.909148 -1669.534758 -1679.611297 -1539.282087
11529    gdb_11530                  CN(CC1CO1)C=O       5.63084    1.056290    0.956070   4.0860   67.06 -0.2442  0.0278  0.2720  1195.4287  0.141155 -400.995259 -400.986672 -400.985727 -401.029259  29.657 -1597.589596 -1607.309710 -1616.792626 -1484.918472
11530    gdb_11531                  OC(CC1CC1)C=O       5.53669    1.022930    0.930850   2.1693   69.40 -0.2645 -0.0371  0.2274  1243.0655  0.152091 -384.934021 -384.925459 -384.924515 -384.967801  30.967 -1707.766371 -1718.391353 -1728.467893 -1588.579822
11531    gdb_11532                  OC(CC1CN1)C=O       5.81038    0.968230    0.913930   2.7555   65.98 -0.2477 -0.0425  0.2052  1253.3807  0.140888 -400.973788 -400.965363 -400.964419 -401.007449  30.010 -1584.116350 -1593.938121 -1603.421664 -1471.232501
11532    gdb_11533                  OC(CC1CO1)C=O       5.95273    0.984780    0.927850   2.3810   62.50 -0.2708 -0.0409  0.2299  1219.7666  0.128158 -420.857426 -420.849089 -420.848145 -420.891119  29.237 -1523.369086 -1532.357525 -1541.248073 -1417.242882
11533    gdb_11534                  OC(CN1CC1)C=O       4.65134    1.090820    0.985330   2.7979   65.84 -0.2450 -0.0333  0.2117  1187.7141  0.140621 -400.968288 -400.959955 -400.959011 -401.001760  29.813 -1580.665051 -1590.544552 -1600.028096 -1467.662602
11534    gdb_11535                  CC(=NC)OC1CC1       4.23122    1.215910    1.021430   0.9671   74.98 -0.2383  0.0315  0.2697  1209.1132  0.162815 -365.051994 -365.042511 -365.041567 -365.087744  32.803 -1769.524552 -1780.460151 -1791.129687 -1644.836631
11535    gdb_11536                  CCC(=O)CC1CC1       5.91709    0.919260    0.871100   2.3649   75.62 -0.2392 -0.0054  0.2337  1400.6761  0.175077 -349.018612 -349.009269 -349.008325 -349.054020  33.036 -1897.181218 -1909.093849 -1920.356380 -1765.901315
11536    gdb_11537                  CCC(=O)CC1CN1       4.07514    1.134840    0.953580   2.5118   72.13 -0.2416 -0.0148  0.2268  1250.9332  0.164254 -365.056366 -365.047270 -365.046326 -365.091533  31.906 -1772.268021 -1783.446466 -1794.116002 -1647.214263
11537    gdb_11538                  CCC(=O)CC1CO1       3.99639    1.177320    1.015060   2.5988   68.74 -0.2419 -0.0123  0.2297  1194.9500  0.151537 -384.940620 -384.931679 -384.930735 -384.975278  31.120 -1711.907303 -1722.294459 -1732.370999 -1593.271706
11538    gdb_11539                  CCC(=O)CN1CC1       3.38117    1.352320    1.147920   2.0564   72.45 -0.2350 -0.0184  0.2166  1120.8430  0.164000 -365.045299 -365.036243 -365.035299 -365.080460  31.696 -1765.323379 -1776.526925 -1787.196460 -1640.265855
11539    gdb_11540                  CCC(=O)NC1CC1       6.04415    0.934840    0.886910   3.3851   74.81 -0.2314  0.0355  0.2670  1370.0316  0.164518 -365.085376 -365.076146 -365.075202 -365.121379  32.513 -1790.472057 -1801.566416 -1812.235952 -1665.942896
11540    gdb_11541                  CCC(=O)OC1CC1       6.25157    1.009490    0.940300   1.7054   69.41 -0.2654  0.0181  0.2835  1286.5312  0.151883 -384.965332 -384.956428 -384.955484 -385.000366  31.119 -1727.414305 -1737.824680 -1747.901219 -1609.014652
11541    gdb_11542                  CNC(=O)CC1CC1       4.01897    1.183700    0.960940   3.7385   72.87 -0.2349  0.0400  0.2749  1232.9783  0.165171 -365.084834 -365.075723 -365.074779 -365.119559  32.135 -1790.131947 -1801.300980 -1811.970516 -1664.800830
11542    gdb_11543                  CNC(=O)CC1CN1       4.02770    1.235990    0.994750   2.4755   69.39 -0.2409  0.0337  0.2746  1179.1117  0.154315 -381.125421 -381.116581 -381.115636 -381.159708  30.963 -1666.996484 -1677.446391 -1687.522303 -1547.767891
11543    gdb_11544                  CNC(=O)CC1CO1       3.97121    1.290350    1.025370   3.0420   65.99 -0.2409  0.0316  0.2725  1136.9056  0.141561 -401.009747 -401.001025 -401.000081 -401.043988  30.131 -1606.680946 -1616.316347 -1625.799890 -1494.161052
11544    gdb_11545                  CNC(=O)CN1CC1       4.20533    1.186010    1.017980   3.4325   70.25 -0.2358  0.0409  0.2768  1187.7532  0.153644 -381.120953 -381.112141 -381.111196 -381.155199  30.832 -1664.192774 -1674.660251 -1684.736163 -1544.938453
11545    gdb_11546                  CNC(=O)NC1CC1       6.36471    1.029160    0.941170   3.4563   70.02 -0.2380  0.0624  0.3004  1265.5088  0.153704 -381.142043 -381.132936 -381.131991 -381.176746  31.860 -1677.426938 -1687.709301 -1697.785213 -1558.459390
11546    gdb_11547                  CNC(=O)OC1CC1       6.38517    1.047370    0.971140   2.3575   66.60 -0.2481  0.0643  0.3124  1232.3610  0.141126 -401.024321 -401.015395 -401.014451 -401.059320  30.592 -1615.826262 -1625.333651 -1634.817195 -1503.782020
11547    gdb_11548                  COC(=O)CC1CC1       5.99671    0.980100    0.930610   1.5127   68.77 -0.2655  0.0191  0.2846  1293.7007  0.152526 -384.962390 -384.953498 -384.952554 -384.997337  30.837 -1725.568174 -1735.986078 -1746.062618 -1607.113927
11548    gdb_11549                  COC(=O)CC1CN1       4.16505    1.264410    1.075530   2.1318   65.15 -0.2472  0.0086  0.2559  1119.3943  0.141791 -401.001286 -400.992658 -400.991714 -401.035674  29.636 -1601.371593 -1611.065979 -1620.549523 -1488.943943
11549    gdb_11550                  COC(=O)CC1CO1       5.93697    1.004610    0.965770   2.4207   61.98 -0.2695  0.0122  0.2817  1227.1614  0.128604 -420.883948 -420.875335 -420.874391 -420.918719  29.064 -1540.011880 -1548.827126 -1557.717674 -1434.562130
11550    gdb_11551                  COC(=O)CN1CC1       6.67662    1.057210    0.952850   2.0452   65.95 -0.2371  0.0150  0.2520  1222.3590  0.140702 -400.992463 -400.983762 -400.982818 -401.027047  29.767 -1595.835081 -1605.483659 -1614.967203 -1483.530422
11551    gdb_11552                  COC(=O)NC1CC1       6.42628    1.069250    0.970080   2.1661   65.81 -0.2487  0.0581  0.3068  1215.2907  0.141584 -401.023660 -401.014867 -401.013922 -401.058106  30.331 -1615.411479 -1625.002326 -1634.485242 -1503.020224
11552    gdb_11553                  C1CC1OC(=O)CN       6.32023    1.003180    0.935660   1.7055   65.70 -0.2460  0.0143  0.2603  1259.2700  0.141304 -401.007211 -400.998388 -400.997444 -401.042252  30.581 -1605.089583 -1614.661606 -1624.145149 -1493.071697
11553    gdb_11554                  C1CC1CC(=O)CO       4.28539    1.117490    0.930630   3.2830   68.45 -0.2604 -0.0251  0.2353  1231.9547  0.152347 -384.940479 -384.931813 -384.930869 -384.975039  31.034 -1711.818824 -1722.378546 -1732.455085 -1593.121732
11554    gdb_11555                  OCC(=O)CC1CN1       5.27334    1.048250    0.989850   3.4371   65.32 -0.2517 -0.0335  0.2182  1197.5646  0.141192 -400.980561 -400.972079 -400.971135 -401.014674  30.006 -1588.366469 -1598.152471 -1607.636015 -1475.766254
11555    gdb_11556                  OCC(=O)CC1CO1       5.51851    0.976140    0.940530   3.6004   61.84 -0.2690 -0.0307  0.2382  1237.2880  0.128118 -420.863401 -420.854928 -420.853984 -420.898255  29.394 -1527.118453 -1536.021550 -1544.912098 -1421.720786
11556    gdb_11557                  C1CN1CC(=O)CO       4.60580    1.195780    1.044390   1.6912   65.15 -0.2136 -0.0229  0.1908  1132.6390  0.140152 -400.963655 -400.954932 -400.953988 -400.997900  30.739 -1577.757801 -1587.392575 -1596.876118 -1465.240418
11557    gdb_11558                  C1CC1NC(=O)CO       6.64198    0.930580    0.878310   4.3554   67.36 -0.2436  0.0215  0.2651  1312.6676  0.141273 -401.009279 -401.000546 -400.999601 -401.045929  30.666 -1606.387272 -1616.015770 -1625.498686 -1495.379047
11558    gdb_11559                  C1CC1OC(=O)CO       6.51460    1.013650    0.943590   2.9563   62.36 -0.2687  0.0032  0.2719  1222.6368  0.128707 -420.886652 -420.878223 -420.877278 -420.920844  29.467 -1541.708664 -1550.639372 -1559.529292 -1435.895587
11559    gdb_11560                  CC(=NC1CC1)OC       3.61369    1.242360    1.010210   0.7276   76.86 -0.2239  0.0327  0.2566  1211.4560  0.163739 -365.055895 -365.046690 -365.045746 -365.090536  32.550 -1771.972464 -1783.082511 -1793.752047 -1646.588636
11560    gdb_11561                   CC(CO)CC1CC1       4.64500    0.902080    0.857220   1.2783   78.65 -0.2623  0.0778  0.3401  1427.6989  0.199151 -350.191268 -350.181574 -350.180630 -350.226121  35.331 -2005.181792 -2018.651272 -2031.099796 -1860.182660
11561    gdb_11562                   CC(CO)CC1CO1       5.58441    0.928980    0.844060   2.6943   71.71 -0.2635  0.0760  0.3395  1362.7873  0.175187 -386.114355 -386.104921 -386.103977 -386.148962  33.580 -1820.584959 -1832.439859 -1843.702391 -1688.546398
11562    gdb_11563                   CC(CO)CN1CC1       4.81725    0.937100    0.885850   1.2073   75.62 -0.2343  0.0737  0.3080  1367.7496  0.187562 -366.225915 -366.216480 -366.215536 -366.260429  34.177 -1878.318925 -1891.061750 -1902.917277 -1739.484441
11563    gdb_11564                   CC(CO)OC1CC1       3.87698    1.188030    1.062510   2.1338   71.77 -0.2444  0.0812  0.3256  1189.3022  0.175380 -386.113952 -386.104816 -386.103872 -386.148215  33.491 -1820.332073 -1832.373971 -1843.636502 -1688.077649
11564    gdb_11565                   CCC(C)CC1CC1       5.10925    0.903610    0.818870   0.1312   85.76 -0.2687  0.0884  0.3571  1500.8151  0.222558 -314.268980 -314.259069 -314.258125 -314.304006  36.600 -2190.280004 -2205.391048 -2219.025564 -2032.274493
11565    gdb_11566                   CCC(C)CC1CO1       4.48917    0.926900    0.875840   1.6359   78.89 -0.2618  0.0824  0.3442  1423.9060  0.198649 -350.192193 -350.182509 -350.181565 -350.227423  34.827 -2005.762237 -2019.237993 -2031.686517 -1860.999676
11566    gdb_11567                   CCC(C)CN1CC1       5.21422    0.948410    0.855050   0.9643   82.82 -0.2292  0.0869  0.3161  1431.4156  0.210974 -330.302760 -330.293078 -330.292134 -330.337489  35.460 -2062.873087 -2077.238650 -2090.280170 -1911.058579
11567    gdb_11568                   CCC(C)OC1CC1       3.47913    1.223210    0.969400   0.9785   79.28 -0.2349  0.0882  0.3230  1285.0669  0.198185 -350.191436 -350.181821 -350.180877 -350.226144  35.275 -2005.287213 -2018.806267 -2031.254791 -1860.197092
11568    gdb_11569                   CCC(O)CC1CC1       5.51655    0.927510    0.845870   1.3037   78.72 -0.2546  0.0699  0.3245  1433.7794  0.198776 -350.196575 -350.186822 -350.185878 -350.231726  35.498 -2008.511982 -2021.944440 -2034.392963 -1863.699847
11569    gdb_11570                   CCC(O)CC1CO1       5.10531    0.916540    0.878120   2.8351   71.92 -0.2600  0.0672  0.3272  1386.2026  0.175068 -386.120418 -386.111039 -386.110095 -386.155004  33.632 -1824.389546 -1836.278959 -1847.541491 -1692.337807
11570    gdb_11571                   CCC(O)CN1CC1       5.62374    0.976510    0.884380   2.0979   75.96 -0.2292  0.0681  0.2973  1363.6114  0.187278 -366.230166 -366.220755 -366.219811 -366.264518  34.284 -1880.986465 -1893.744351 -1905.599878 -1742.050325
11571    gdb_11572                   COC(C)CC1CC1       3.57993    1.102160    0.951010   1.0187   79.13 -0.2476  0.0871  0.3347  1330.2008  0.198624 -350.187691 -350.178012 -350.177068 -350.222586  34.995 -2002.937192 -2016.416085 -2028.864609 -1857.964415
11572    gdb_11573                   COC(C)CC1CO1       3.72640    1.087420    0.939690   2.8042   71.70 -0.2510  0.0790  0.3300  1293.4046  0.174618 -386.109955 -386.100459 -386.099515 -386.145041  33.284 -1817.823920 -1829.639914 -1840.902446 -1686.085935
11573    gdb_11574                   COC(C)CN1CC1       4.09238    1.111760    0.931710   0.8376   76.05 -0.2332  0.0921  0.3253  1295.5449  0.186912 -366.218841 -366.209324 -366.208380 -366.253572  33.952 -1873.879926 -1886.571296 -1898.426823 -1735.181612
11574    gdb_11575                   OCC(O)CC1CC1       5.73434    0.946270    0.859890   2.8009   71.29 -0.2546  0.0732  0.3278  1349.3701  0.176348 -386.121721 -386.112614 -386.111670 -386.155696  33.588 -1825.207190 -1837.267286 -1848.529817 -1692.772043
11575    gdb_11576                   OCC(O)CC1CN1       3.08033    1.395370    1.036120   1.5086   67.61 -0.2378  0.0612  0.2989  1139.6130  0.165329 -402.157192 -402.148288 -402.147344 -402.190713  32.720 -1698.861391 -1710.159690 -1720.829226 -1572.518729
11576    gdb_11577                   OCC(O)CC1CO1       3.36456    1.142310    0.951590   1.6538   64.28 -0.2567  0.0603  0.3170  1232.2374  0.151883 -422.040579 -422.031521 -422.030577 -422.074862  32.256 -1637.956622 -1648.269733 -1658.346272 -1518.829686
11577    gdb_11578                   OCC(O)CN1CC1       3.92415    1.132670    0.934100   0.9467   68.42 -0.2314  0.0615  0.2929  1245.5178  0.164037 -402.150508 -402.141388 -402.140444 -402.184659  32.948 -1694.667121 -1705.829878 -1716.499414 -1568.719789
11578    gdb_11579                 CC(=O)C#CC1CC1       6.11947    0.832100    0.780920   3.7304   79.57 -0.2493 -0.0421  0.2072  1464.7519  0.128537 -346.585799 -346.577031 -346.576086 -346.620613  30.141 -1626.272405 -1634.991642 -1643.881562 -1521.361685
11579    gdb_11580                 CC(=O)C#CC1CN1       6.27316    0.836150    0.782470   2.4996   76.23 -0.2546 -0.0534  0.2012  1432.7389  0.117390 -362.623194 -362.614595 -362.613651 -362.657786  29.123 -1501.133932 -1509.070039 -1517.367590 -1402.461280
11580    gdb_11581                 CC(=O)C#CC1CO1       6.25660    0.832360    0.775200   2.3800   71.02 -0.2627 -0.0582  0.2045  1416.3863  0.104341 -382.500217 -382.491686 -382.490742 -382.534957  28.427 -1436.235697 -1443.325921 -1451.030476 -1344.393479
11581    gdb_11582                 C1CC1C#CC(=O)N       6.42900    0.836800    0.786230   3.9402   74.92 -0.2477 -0.0155  0.2323  1424.5301  0.118182 -362.655234 -362.646580 -362.645635 -362.689846  29.917 -1521.239321 -1529.140914 -1537.437838 -1422.579218
11582    gdb_11583                 NC(=O)C#CC1CN1       6.59515    0.841320    0.788130   3.1397   71.47 -0.2504 -0.0275  0.2229  1392.0447  0.106991 -378.692978 -378.684447 -378.683503 -378.727517  28.924 -1396.319849 -1403.409446 -1411.114001 -1303.991312
11583    gdb_11584                 NC(=O)C#CC1CO1       6.79147    0.828910    0.775320   2.5515   66.63 -0.2610 -0.0318  0.2292  1387.6524  0.094066 -398.570362 -398.561984 -398.561040 -398.604801  28.163 -1331.648144 -1337.945197 -1345.056756 -1245.994421
11584    gdb_11585                  CC(=N)OCC1CC1       5.56475    0.960580    0.872020   1.2273   73.78 -0.2569  0.0372  0.2941  1360.1515  0.164652 -365.062594 -365.053641 -365.052696 -365.097239  31.789 -1776.176147 -1787.444326 -1798.113234 -1650.794829
11585    gdb_11586                  CC(=N)OCC1CN1       5.67911    0.972350    0.881660   1.3355   70.34 -0.2464  0.0312  0.2777  1323.7708  0.153521 -381.101875 -381.093109 -381.092165 -381.136347  30.738 -1652.221157 -1662.717500 -1672.794039 -1533.108653
11586    gdb_11587                  CC(=N)OCC1CO1       5.90578    0.949070    0.864530   2.5653   66.79 -0.2678  0.0311  0.2989  1323.8393  0.140505 -400.979435 -400.970790 -400.969846 -401.013673  30.040 -1587.659893 -1597.343612 -1606.827156 -1475.138117
11587    gdb_11588                  CC(=O)CCC1CC1       5.69867    0.846880    0.787340   2.5918   75.89 -0.2407 -0.0072  0.2336  1488.8657  0.174953 -349.018960 -349.009595 -349.008651 -349.054429  33.065 -1897.399591 -1909.298416 -1920.560948 -1766.157966
11588    gdb_11589                  CC(=O)CCC1CO1       5.85608    0.868750    0.798920   1.6402   68.96 -0.2457 -0.0109  0.2348  1421.5066  0.150926 -384.942098 -384.932931 -384.931987 -384.977762  31.333 -1712.834761 -1723.080101 -1733.156640 -1594.830439
11589    gdb_11590                  CC(=O)CCN1CC1       5.92884    0.885880    0.817180   2.1134   72.91 -0.2327 -0.0098  0.2229  1420.3892  0.163241 -365.052605 -365.043433 -365.042489 -365.087860  31.976 -1769.907960 -1781.038714 -1791.708250 -1644.909422
11590    gdb_11591                  CC(=O)COC1CC1       3.72742    1.238160    1.198860   1.7756   68.24 -0.2329 -0.0178  0.2151  1097.2588  0.150937 -384.928951 -384.919952 -384.919008 -384.964061  31.545 -1704.584900 -1714.935661 -1725.012201 -1586.232938
11591    gdb_11592                  CC(=O)NCC1CC1       5.64354    0.919360    0.833060   3.5353   73.93 -0.2387  0.0384  0.2771  1400.1800  0.164783 -365.088155 -365.078920 -365.077976 -365.123989  32.266 -1792.215905 -1803.307126 -1813.976662 -1667.580695
11592    gdb_11593                  CC(=O)NCC1CN1       5.85365    0.920350    0.834620   2.4412   70.46 -0.2434  0.0318  0.2752  1372.3153  0.153580 -381.127432 -381.118350 -381.117406 -381.163310  31.259 -1668.258404 -1678.556455 -1688.632994 -1550.028179
11593    gdb_11594                  CC(=O)NCC1CO1       5.80085    0.949550    0.861510   1.9843   66.84 -0.2458  0.0322  0.2780  1322.0888  0.140814 -401.010811 -401.001839 -401.000895 -401.046542  30.472 -1607.348616 -1616.827139 -1626.310683 -1495.763710
11594    gdb_11595                  CC(=O)OCC1CC1       5.70865    0.956760    0.872630   2.0709   69.35 -0.2631  0.0204  0.2835  1340.8263  0.152176 -384.967422 -384.958446 -384.957502 -385.002728  30.956 -1728.725799 -1739.090993 -1749.167532 -1610.496828
11595    gdb_11596                  CC(=O)OCC1CN1       4.81268    1.233240    1.112980   2.3294   65.20 -0.2433  0.0085  0.2519  1103.0131  0.141642 -401.008533 -401.000016 -400.999071 -401.042623  29.636 -1605.919150 -1615.683190 -1625.166106 -1493.304503
11596    gdb_11597                  CC(=O)OCC1CO1       6.10175    0.955440    0.870940   1.6293   62.48 -0.2708  0.0140  0.2848  1298.9350  0.128038 -420.887611 -420.878857 -420.877912 -420.923012  29.237 -1542.310445 -1551.037213 -1559.927133 -1437.256026
11597    gdb_11598                  C1CC1CCC(=O)N       5.89290    0.854640    0.809740   3.4638   72.34 -0.2428  0.0358  0.2787  1431.6572  0.164924 -365.089822 -365.080635 -365.079691 -365.125058  32.657 -1793.261962 -1804.383304 -1815.052840 -1668.251502
11598    gdb_11599                  NC(=O)CCC1CO1       6.04298    0.876990    0.801740   1.8766   65.38 -0.2471  0.0320  0.2791  1378.8133  0.140768 -401.013274 -401.004175 -401.003231 -401.048911  30.995 -1608.894170 -1618.293000 -1627.776544 -1497.250279
11599    gdb_11600                  C1CN1CCC(=O)N       6.13494    0.891690    0.841070   2.5793   69.32 -0.2294  0.0339  0.2633  1365.3827  0.152797 -381.123914 -381.114634 -381.113690 -381.160582  31.736 -1666.050828 -1676.224631 -1686.301171 -1548.316334
11600    gdb_11601                  C1CC1OCC(=O)N       4.47347    1.182950    1.114640   3.0644   64.69 -0.2349  0.0330  0.2680  1104.4139  0.141277 -401.004796 -400.996259 -400.995315 -401.039022  30.801 -1603.574149 -1613.325639 -1622.809183 -1491.044843
11601    gdb_11602                  C1CC1CNC(=O)N       6.12173    0.905600    0.817740   3.6192   69.73 -0.2402  0.0604  0.3006  1382.9077  0.154546 -381.149345 -381.140592 -381.139648 -381.184028  31.692 -1682.009009 -1692.513510 -1702.590049 -1563.028910
11602    gdb_11603                  NC(=O)NCC1CN1       4.62554    1.239690    1.111760   4.0790   65.20 -0.2314  0.0493  0.2806  1089.0987  0.143953 -397.191230 -397.182938 -397.181994 -397.224261  30.473 -1559.688052 -1569.592654 -1579.076198 -1446.048682
11603    gdb_11604                  NC(=O)NCC1CO1       6.35953    0.929810    0.840310   2.0340   62.79 -0.2479  0.0559  0.3038  1310.2496  0.130605 -417.072168 -417.063696 -417.062752 -417.106454  29.945 -1497.246514 -1506.149612 -1515.040159 -1391.132232
11604    gdb_11605                  C1CC1COC(=O)N       6.00100    0.960880    0.877430   2.5071   65.46 -0.2624  0.0597  0.3220  1303.1620  0.142038 -401.031379 -401.022817 -401.021872 -401.065786  30.506 -1620.255221 -1629.991023 -1639.473939 -1507.839494
11605    gdb_11606                  NC(=O)OCC1CN1       6.14105    0.972330    0.887050   1.1262   62.06 -0.2514  0.0546  0.3059  1267.1082  0.130826 -417.070543 -417.062127 -417.061182 -417.104890  29.522 -1496.226812 -1505.165050 -1514.054970 -1390.150808
11606    gdb_11607                  NC(=O)OCC1CO1       6.51752    0.956540    0.868410   1.1567   58.64 -0.2696  0.0535  0.3231  1266.1296  0.117931 -436.951821 -436.943487 -436.942543 -436.986417  28.786 -1433.998627 -1442.099768 -1450.397320 -1334.816437
11607    gdb_11608          [O-]C(=O)CCC1C[NH2+]1       4.55581    1.260600    1.066540   6.9539   64.85 -0.2398  0.0367  0.2766  1089.2769  0.143054 -401.014924 -401.007127 -401.006183 -401.047738  28.481 -1609.929560 -1620.145407 -1629.628950 -1496.514211
11608    gdb_11609          [O-]C(=O)C[NH2+]C1CC1       4.36777    1.198260    1.119920   5.1806   64.44 -0.2475  0.0213  0.2687  1095.6807  0.142846 -401.010851 -401.002913 -401.001969 -401.044039  29.056 -1607.373716 -1617.501084 -1626.984627 -1494.193055
11609    gdb_11610                  CC(C)C#CC1CC1       5.26682    0.820010    0.759470   0.1950   86.55 -0.2259  0.0546  0.2806  1577.3943  0.175788 -311.839978 -311.830524 -311.829580 -311.875566  33.927 -1921.762628 -1933.606233 -1944.868764 -1790.851700
11610    gdb_11611                  CC(C)C#CC1CN1       5.42907    0.821240    0.756260   1.8627   83.09 -0.2282  0.0407  0.2690  1550.1738  0.164625 -327.879082 -327.869741 -327.868796 -327.915461  32.928 -1797.696568 -1808.721901 -1819.390809 -1673.659374
11611    gdb_11612                  CC(C)C#CC1CO1       5.40499    0.820460    0.767760   1.9504   79.02 -0.2456  0.0279  0.2735  1522.5817  0.151655 -347.757983 -347.748734 -347.747789 -347.794460  32.187 -1733.976794 -1744.171306 -1754.247218 -1616.738660
11612    gdb_11613                  CC(O)C#CC1CC1       5.54123    0.815810    0.759310   1.9015   79.36 -0.2376  0.0374  0.2750  1528.5139  0.152241 -347.762947 -347.753756 -347.752812 -347.797985  32.717 -1737.091749 -1747.322656 -1757.399195 -1618.950630
11613    gdb_11614                  CC(O)C#CC1CN1       5.68295    0.818070    0.760580   1.3503   75.84 -0.2380  0.0221  0.2600  1497.1377  0.141144 -363.801458 -363.792438 -363.791494 -363.836330  31.674 -1612.653577 -1622.102607 -1631.586151 -1500.785665
11614    gdb_11615                  CC(O)C#CC1CO1       5.89365    0.806230    0.748560   2.6974   71.84 -0.2568  0.0128  0.2696  1493.9424  0.128071 -383.679575 -383.670598 -383.669654 -383.714921  30.984 -1548.441836 -1557.029297 -1565.919844 -1443.608927
11615    gdb_11616                   CC(C)CCC1CC1       4.89351    0.820840    0.745160   0.0479   86.10 -0.2689  0.0868  0.3557  1623.7947  0.222456 -314.270592 -314.260672 -314.259728 -314.305894  36.585 -2191.291548 -2206.396945 -2220.031461 -2033.459230
11616    gdb_11617                   CC(C)CCC1CO1       5.05835    0.836120    0.758840   1.6840   79.18 -0.2619  0.0848  0.3468  1555.3730  0.198549 -350.193682 -350.184013 -350.183069 -350.228843  34.824 -2006.696598 -2020.181767 -2032.630290 -1861.890739
11617    gdb_11618                   CC(C)CCN1CC1       5.01886    0.860810    0.777360   1.0773   83.15 -0.2294  0.0848  0.3142  1547.5889  0.210794 -330.304269 -330.294564 -330.293619 -330.339280  35.471 -2063.819998 -2078.171129 -2091.212021 -1912.182448
11618    gdb_11619                   CC(C)COC1CC1       4.92466    0.928320    0.875880   0.8981   79.41 -0.2429  0.0882  0.3312  1429.2902  0.198296 -350.189808 -350.180181 -350.179237 -350.224782  35.076 -2004.265629 -2017.777152 -2030.225676 -1859.342425
11619    gdb_11620                   CC(C)OCC1CC1       4.93372    0.896340    0.847350   0.8815   79.84 -0.2454  0.0874  0.3328  1469.5159  0.198447 -350.191914 -350.182247 -350.181303 -350.227117  35.033 -2005.587162 -2019.073586 -2031.522109 -1860.807658
11620    gdb_11621                   CC(C)OCC1CN1       5.02297    0.907510    0.855370   2.5345   76.41 -0.2432  0.0777  0.3209  1432.6234  0.187300 -366.231350 -366.221862 -366.220918 -366.266387  33.999 -1881.729436 -1894.439003 -1906.294531 -1743.223140
11621    gdb_11622                   CC(C)OCC1CO1       4.68577    1.111170    0.958270   1.4031   72.42 -0.2461  0.0870  0.3331  1256.8213  0.174647 -386.112445 -386.103161 -386.102217 -386.147212  33.262 -1819.386417 -1831.335443 -1842.597975 -1687.448257
11622    gdb_11623                   CC(O)CCC1CC1       5.24198    0.818830    0.748380   1.4368   78.97 -0.2571  0.0741  0.3311  1572.3766  0.198990 -350.197461 -350.187844 -350.186899 -350.232341  35.365 -2009.067955 -2022.585754 -2035.033650 -1864.085766
11623    gdb_11624                   CC(O)CCC1CO1       5.13412    0.852030    0.815240   1.1848   71.94 -0.2623  0.0736  0.3359  1457.6940  0.175050 -386.120834 -386.111458 -386.110513 -386.155681  33.607 -1824.650590 -1836.541885 -1847.803789 -1692.762631
11624    gdb_11625                   CC(O)CCN1CC1       5.38645    0.859310    0.781410   1.0826   76.05 -0.2300  0.0734  0.3034  1496.5188  0.187311 -366.231374 -366.221962 -366.221018 -366.266049  34.249 -1881.744496 -1894.501754 -1906.357282 -1743.011042
11625    gdb_11626                   CC(O)COC1CC1       4.53067    1.031400    0.986390   2.0865   71.96 -0.2545  0.0829  0.3374  1278.8347  0.175385 -386.116125 -386.106986 -386.106042 -386.150549  33.446 -1821.695650 -1833.735665 -1844.998197 -1689.542255
11626    gdb_11627               O=C1C2CC1(C2)C#C       3.48803    1.889080    1.507430   2.8543   70.06 -0.2401  0.0044  0.2446   847.6435  0.106640 -345.337604 -345.330779 -345.329835 -345.368506  26.304 -1470.870428 -1479.031810 -1486.736366 -1376.875855
11627    gdb_11628               O=C1C2CC1(C2)C#N       3.49096    1.903490    1.518350   4.9793   64.45 -0.2688 -0.0156  0.2532   823.4271  0.096407 -361.442045 -361.435583 -361.434639 -361.472771  24.201 -1387.803924 -1395.303912 -1402.415472 -1300.076284
11628    gdb_11629               O=C1C2CC1(N2)C#C       3.52690    1.911130    1.518230   1.6034   67.14 -0.2477 -0.0070  0.2407   827.8402  0.095038 -361.370266 -361.363512 -361.362568 -361.401149  25.643 -1342.761956 -1350.078711 -1357.190270 -1255.132834
11629    gdb_11630               O=C1C2CC1(N2)C#N       3.53360    1.922580    1.527390   4.1623   61.62 -0.2772 -0.0286  0.2486   804.6718  0.084712 -377.472555 -377.466156 -377.465211 -377.503262  23.594 -1258.345053 -1264.995393 -1271.513329 -1176.982863
11630    gdb_11631               O=C1C2CC1(O2)C#C       3.56644    1.923260    1.523590   2.6252   63.32 -0.2558 -0.0233  0.2325   813.7189  0.081579 -381.241224 -381.234448 -381.233504 -381.272173  25.370 -1274.057878 -1280.472275 -1286.990839 -1193.207736
11631    gdb_11632               O=C1C2CC1(O2)C#N       3.57925    1.932550    1.532200   4.5714   57.79 -0.2866 -0.0462  0.2404   791.0353  0.071175 -397.341400 -397.334973 -397.334029 -397.372170  23.364 -1188.315048 -1194.059266 -1199.984833 -1113.729956
11632    gdb_11633               O=CC12CC(C1)C2=O       3.42437    1.844730    1.523660   3.4776   64.15 -0.2506 -0.0408  0.2097   841.2932  0.106650 -382.511925 -382.505047 -382.504103 -382.543428  25.126 -1443.582572 -1451.710069 -1459.414624 -1349.709108
11633    gdb_11634               O=CC12CC(N1)C2=O       3.40778    1.881620    1.541770   3.4774   60.91 -0.2589 -0.0512  0.2077   821.0462  0.094569 -398.538465 -398.531632 -398.530688 -398.569928  24.678 -1311.632489 -1318.899044 -1326.010603 -1224.111299
11634    gdb_11635               O=CC12CC(O1)C2=O       3.51877    1.884300    1.550210   4.0925   57.64 -0.2637 -0.0521  0.2116   805.6963  0.081430 -418.414028 -418.407209 -418.406265 -418.445472  24.277 -1245.818091 -1252.204877 -1258.723441 -1165.022542
11635    gdb_11636                CC1C2CC1(C2)C#C       3.11016    1.887210    1.464010   0.6527   79.61 -0.2543  0.0459  0.3002   927.2864  0.153663 -310.590295 -310.582744 -310.581800 -310.621749  29.877 -1765.426918 -1776.687567 -1786.764107 -1645.292830
11636    gdb_11637                CC1C2CC1(C2)C#N       3.11115    1.903870    1.475200   4.2278   73.87 -0.3029  0.0255  0.3285   902.4121  0.143534 -326.697686 -326.690505 -326.689561 -326.728954  27.738 -1684.211566 -1694.815213 -1704.298756 -1570.338135
11637    gdb_11638                CC1C2CC1(N2)C#N       3.15381    1.909440    1.482470   4.4624   70.30 -0.2598  0.0079  0.2677   884.9351  0.131870 -342.728280 -342.721167 -342.720223 -342.759527  27.137 -1554.805405 -1564.562542 -1573.453090 -1447.296170
11638    gdb_11639                CC1C2CC1(O2)C#C       3.21520    1.893270    1.479390   2.0872   72.07 -0.2391  0.0150  0.2541   894.2004  0.128867 -346.500143 -346.492688 -346.491743 -346.531573  28.879 -1572.522494 -1582.065651 -1590.955571 -1465.488284
11639    gdb_11640                CC1C2CC1(O2)C#N       3.22102    1.908810    1.490850   4.6195   66.44 -0.2632 -0.0074  0.2558   869.8555  0.118528 -362.603663 -362.596556 -362.595611 -362.634918  26.853 -1488.878054 -1497.750404 -1506.047328 -1388.111404
11640    gdb_11641                CC1N2CC1(C2)C#C       3.27864    1.849520    1.455410   1.2857   75.45 -0.2388  0.0364  0.2752   912.6345  0.142044 -326.614498 -326.607025 -326.606080 -326.645998  29.061 -1632.010347 -1642.430761 -1651.913677 -1518.282498
11641    gdb_11642                CC1N2CC1(C2)C#N       3.27558    1.865210    1.465780   2.4155   69.91 -0.2576  0.0152  0.2728   887.9128  0.131761 -342.720576 -342.713444 -342.712500 -342.751908  27.040 -1549.971075 -1559.716290 -1568.606838 -1442.515179
11642    gdb_11643                CN1C2CC1(C2)C#C       3.26101    1.955330    1.532430   1.1219   76.47 -0.2174  0.0296  0.2470   884.3169  0.141306 -326.613041 -326.605575 -326.604631 -326.644379  29.341 -1631.096066 -1641.520873 -1651.004417 -1517.266561
11643    gdb_11644                CN1C2CC1(C2)C#N       3.25730    1.976190    1.545580   4.1557   70.77 -0.2378  0.0081  0.2459   859.6773  0.131073 -342.718324 -342.711214 -342.710270 -342.749483  27.270 -1548.557925 -1558.316945 -1567.207493 -1440.993470
11644    gdb_11645                NC1C2CC1(N2)C#N       3.25990    1.882050    1.485910   3.6301   67.40 -0.2481  0.0067  0.2548   862.7458  0.120992 -358.775623 -358.768680 -358.767735 -358.806630  26.799 -1435.909392 -1444.884026 -1453.180950 -1334.626929
11645    gdb_11646                NC1C2CC1(O2)C#N       3.33539    1.876460    1.492310   4.0282   63.67 -0.2527 -0.0083  0.2444   848.6126  0.107645 -378.650358 -378.643420 -378.642476 -378.681372  26.531 -1369.575416 -1377.664634 -1385.369190 -1275.034910
11646    gdb_11647                OC1C2CC1(C2)C#C       3.24938    1.878030    1.483150   1.4885   72.33 -0.2452  0.0405  0.2857   882.6074  0.130037 -346.517104 -346.509838 -346.508894 -346.548255  28.712 -1583.165674 -1592.827430 -1601.717978 -1475.956389
11647    gdb_11648                OC1C2CC1(C2)C#N       3.28306    1.923590    1.511760   5.2297   66.75 -0.2822  0.0262  0.3085   850.6859  0.119868 -362.624166 -362.617218 -362.616273 -362.655195  26.574 -1501.743871 -1510.715995 -1519.012919 -1400.835404
11648    gdb_11649                OC1C2CC1(N2)C#C       3.35117    1.883460    1.495660   1.9467   69.07 -0.2407  0.0243  0.2650   861.3281  0.118574 -362.551858 -362.544721 -362.543777 -362.582930  27.886 -1456.369950 -1465.223475 -1473.521026 -1355.488466
11649    gdb_11650                OC1C2CC1(N2)C#N       3.35812    1.897590    1.507000   3.6252   63.57 -0.2646  0.0034  0.2680   837.0143  0.108352 -378.656894 -378.650138 -378.649194 -378.687759  25.778 -1373.676814 -1381.880240 -1389.584795 -1279.042810
11650    gdb_11651                OC1C2CC1(O2)C#C       3.42416    1.877950    1.501770   1.8860   65.18 -0.2419  0.0103  0.2523   847.1139  0.105408 -382.427686 -382.420565 -382.419620 -382.458757  27.545 -1390.721841 -1398.696853 -1406.400781 -1296.577294
11651    gdb_11652                OC1C2CC1(O2)C#N       3.43495    1.891210    1.513400   3.6466   59.73 -0.2670 -0.0116  0.2555   822.9471  0.095035 -398.531001 -398.524226 -398.523282 -398.561905  25.522 -1306.948762 -1314.251712 -1321.363272 -1219.076795
11652    gdb_11653                CC1C2CC1(C2)C=O       3.01290    1.870420    1.489310   2.7969   73.44 -0.2439 -0.0271  0.2168   918.6764  0.153652 -347.764857 -347.757248 -347.756304 -347.796999  28.690 -1738.290291 -1749.513917 -1759.590457 -1618.331906
11653    gdb_11654                CC1C2CC1(O2)C=O       2.95902    2.003860    1.516270   2.3464   65.81 -0.2499 -0.0410  0.2089   874.0185  0.128480 -383.676038 -383.668373 -383.667429 -383.708591  27.936 -1546.222337 -1555.633089 -1564.523637 -1439.636795
11654    gdb_11655                CC1N2CC1(C2)C=O       3.16393    1.837920    1.483770   1.7850   69.45 -0.2261 -0.0372  0.1888   902.8548  0.141859 -363.787487 -363.779913 -363.778969 -363.819751  28.023 -1603.886649 -1614.243057 -1623.726601 -1490.382193
11655    gdb_11656                CN1C2CC1(C2)C=O       3.21724    1.889060    1.535460   2.1956   70.14 -0.2287 -0.0376  0.1911   883.6595  0.141230 -363.787919 -363.780369 -363.779425 -363.819933  28.241 -1604.157733 -1614.529201 -1624.012745 -1490.496400
11656    gdb_11657                OC1C2CC1(C2)C=O       3.11537    1.888310    1.519690   2.6413   66.33 -0.2454 -0.0303  0.2151   869.2381  0.130057 -383.692429 -383.685146 -383.684202 -383.724158  27.479 -1556.507837 -1566.158298 -1575.048845 -1449.405228
11657    gdb_11658                OC1C2CC1(N2)C=O       3.08021    2.100970    1.562000   1.0316   62.29 -0.2528 -0.0460  0.2067   825.0359  0.118591 -399.727552 -399.720357 -399.719413 -399.759291  26.660 -1429.943664 -1438.760165 -1447.057717 -1329.224704
11658    gdb_11659                OC1C2CC1(O2)C=O       3.10819    2.046790    1.544600   1.0771   58.84 -0.2535 -0.0458  0.2076   821.6288  0.104959 -419.603376 -419.595997 -419.595052 -419.636070  26.580 -1364.293045 -1372.105532 -1379.809460 -1270.910920
11659    gdb_11660                CCC12CC(C1)C2=O       3.06681    1.892940    1.515850   2.8723   72.10 -0.2353  0.0152  0.2505   917.9240  0.153922 -347.781735 -347.774084 -347.773139 -347.813850  28.918 -1748.881388 -1760.078659 -1770.154571 -1628.906060
11660    gdb_11661                CCC12CC(N1)C2=O       3.07381    1.931970    1.533890   3.3975   68.92 -0.2456  0.0012  0.2468   896.1795  0.141861 -363.810838 -363.803195 -363.802251 -363.842987  28.477 -1618.539611 -1628.852722 -1638.336265 -1504.962992
11661    gdb_11662                CCC12CC(O1)C2=O       3.07287    1.990400    1.550080   2.6324   65.36 -0.2517 -0.0079  0.2438   874.3364  0.128962 -383.691256 -383.683653 -383.682708 -383.723341  28.051 -1555.771769 -1565.221427 -1574.111347 -1448.892553
11662    gdb_11663                COC12CC(C1)C2=O       3.12226    2.043780    1.591570   2.2956   65.15 -0.2290  0.0080  0.2370   852.3548  0.129959 -383.696424 -383.688981 -383.688037 -383.728407  27.424 -1559.014735 -1568.564795 -1577.455342 -1452.071514
11663    gdb_11664                OCC12CC(C1)C2=O       3.13597    1.969460    1.551310   2.8192   64.91 -0.2456  0.0060  0.2516   858.3855  0.130787 -383.701968 -383.694665 -383.693721 -383.733832  27.357 -1562.493645 -1572.131556 -1581.022103 -1455.475750
11664    gdb_11665                OCC12CC(N1)C2=O       3.14070    1.949930    1.560950   4.3442   61.95 -0.2515 -0.0071  0.2443   845.5087  0.118758 -399.729573 -399.722347 -399.721403 -399.761222  26.880 -1431.211860 -1440.008908 -1448.306460 -1330.436424
11665    gdb_11666                OCC12CC(O1)C2=O       3.13125    1.975210    1.536240   1.7079   58.12 -0.2606 -0.0162  0.2444   835.5489  0.105667 -419.608212 -419.600872 -419.599928 -419.640391  26.591 -1367.327678 -1375.164638 -1382.869194 -1273.622387
11666    gdb_11667                 CC1C2CC1(CO)C2       3.27664    1.658630    1.377830   1.4543   75.76 -0.2630  0.0752  0.3381   991.1457  0.177235 -348.951087 -348.942922 -348.941978 -348.983508  31.270 -1854.808672 -1867.460509 -1878.723040 -1721.654400
11667    gdb_11668                 CC1C2CC1(CO)O2       3.59176    1.639600    1.404220   2.2689   67.95 -0.2416  0.0742  0.3159   950.9356  0.152957 -384.869292 -384.861394 -384.860450 -384.901408  30.053 -1667.148341 -1678.189989 -1688.266529 -1546.917617
11668    gdb_11669                 CC1N2CC1(CO)C2       3.44154    1.638630    1.373780   2.9628   71.90 -0.2213  0.0681  0.2894   975.1570  0.165580 -364.975995 -364.967889 -364.966945 -365.008502  30.530 -1721.834495 -1733.634175 -1744.303710 -1595.111563
11669    gdb_11670                 CCC12CC(C1)C2C       3.20169    1.637630    1.362030   0.2477   82.60 -0.2784  0.0924  0.3708  1045.0073  0.200736 -313.032030 -313.023679 -313.022735 -313.064535  32.534 -2041.934366 -2056.247219 -2068.695743 -1895.717867
11670    gdb_11671                 CCC12CC(C1)C2O       3.28613    1.647980    1.381750   1.4388   74.98 -0.2472  0.0742  0.3214   995.2896  0.177088 -348.959763 -348.951647 -348.950703 -348.992113  31.401 -1860.252941 -1872.935525 -1884.198056 -1727.054115
11671    gdb_11672                 CCC12CC(O1)C2C       3.33655    1.719730    1.424630   1.6896   75.32 -0.2312  0.0925  0.3237   985.5027  0.175974 -348.951130 -348.942874 -348.941930 -348.983568  31.601 -1854.835655 -1867.430388 -1878.692920 -1721.692051
11672    gdb_11673                 CCC12CC(O1)C2O       3.42178    1.744780    1.457080   1.6890   67.90 -0.2483  0.0816  0.3299   932.2552  0.153063 -384.880709 -384.872995 -384.872051 -384.912714  29.722 -1674.312611 -1685.469721 -1695.546261 -1554.012233
11673    gdb_11674                 CCC12CN(C1)C2C       3.35944    1.617610    1.357770   1.9426   78.71 -0.2204  0.0811  0.3015  1029.5731  0.189061 -329.057308 -329.049001 -329.048057 -329.089922  31.807 -1909.192367 -1922.643650 -1934.499178 -1769.421640
11674    gdb_11675                 COC12CC(C1)C2C       3.23398    1.783450    1.455900   0.9276   75.68 -0.2467  0.0980  0.3447   967.9950  0.176907 -348.950679 -348.942566 -348.941622 -348.983059  30.961 -1854.552649 -1867.237116 -1878.499647 -1721.372649
11675    gdb_11676                 COC12CC(C1)C2O       3.36349    1.811200    1.490150   1.6772   68.40 -0.2475  0.0812  0.3287   914.0991  0.153391 -384.877068 -384.869255 -384.868311 -384.909123  29.713 -1672.027851 -1683.122838 -1693.199377 -1551.758848
11676    gdb_11677                 COC12CN(C1)C2C       3.38907    1.760220    1.450990   1.5555   72.15 -0.2392  0.0818  0.3209   952.5836  0.165238 -364.978327 -364.970242 -364.969298 -365.010851  30.206 -1723.297846 -1735.110703 -1745.780239 -1596.585581
11677    gdb_11678                 OCC12CC(C1)C2O       3.35314    1.649030    1.388060   1.8663   67.78 -0.2477  0.0649  0.3125   945.6611  0.153752 -384.879218 -384.871329 -384.870385 -384.911403  30.104 -1673.376995 -1684.424291 -1694.500831 -1553.189569
11678    gdb_11679                 OCC12CC(O1)C2O       3.51218    1.765350    1.480850   1.3991   60.64 -0.2570  0.0640  0.3211   876.8573  0.129919 -420.800538 -420.793199 -420.792254 -420.832131  28.208 -1487.671354 -1497.286047 -1506.175967 -1380.227381
11679    gdb_11680               N=C1CC2(CN12)C#N       5.52249    1.480240    1.343720   4.2727   65.87 -0.2716 -0.0282  0.2434   885.4323  0.096226 -357.608897 -357.602236 -357.601292 -357.639778  24.934 -1331.629946 -1339.004432 -1346.115992 -1243.639379
11680    gdb_11681               N=C1OC2(CC12)C#C       5.08718    1.554460    1.356910   2.5434   68.31 -0.2566 -0.0059  0.2507   885.7712  0.094402 -361.395436 -361.388610 -361.387666 -361.426337  26.212 -1358.556357 -1365.827932 -1372.939491 -1270.938531
11681    gdb_11682               N=C1OC2(CC12)C#N       5.12091    1.562780    1.365660   2.8013   62.48 -0.2885 -0.0288  0.2597   860.4213  0.084038 -377.496993 -377.490526 -377.489582 -377.527720  24.139 -1273.680118 -1280.287787 -1286.806351 -1192.330478
11682    gdb_11683               O=C1CC2(CC12)C#C       5.02506    1.444250    1.309890   2.7576   70.70 -0.2478 -0.0228  0.2250   923.5125  0.105810 -345.362115 -345.355032 -345.354088 -345.393339  27.187 -1486.251301 -1494.250786 -1501.955342 -1392.458786
11683    gdb_11684               O=C1CC2(CC12)C#N       5.10294    1.448390    1.313750   2.5795   64.68 -0.2684 -0.0426  0.2258   898.4037  0.095664 -361.466989 -361.460302 -361.459358 -361.497997  24.972 -1403.456509 -1410.815307 -1417.926867 -1315.905826
11684    gdb_11685               O=C1CC2(CN12)C#C       5.45610    1.477700    1.345920   3.6411   66.34 -0.2554 -0.0245  0.2309   889.1917  0.094121 -361.406196 -361.399253 -361.398309 -361.437264  26.289 -1365.308354 -1372.506510 -1379.618070 -1277.795322
11685    gdb_11686               O=C1CC2(CN12)C#N       5.51033    1.486060    1.351230   3.3901   60.55 -0.2782 -0.0452  0.2329   864.0529  0.083823 -377.508584 -377.502019 -377.501075 -377.539439  24.174 -1280.953574 -1287.499748 -1294.018312 -1199.684256
11686    gdb_11687               O=C1CC2(NC12)C#C       5.42944    1.429500    1.307310   3.2878   67.26 -0.2403 -0.0312  0.2092   907.9661  0.094124 -361.394994 -361.388008 -361.387064 -361.426164  26.511 -1358.278999 -1365.450171 -1372.561731 -1270.829972
11687    gdb_11688               O=C1CC2(NC12)C#N       5.48257    1.436330    1.313440   1.1247   61.43 -0.2667 -0.0512  0.2155   882.4458  0.083829 -377.497729 -377.491119 -377.490175 -377.528695  24.383 -1274.141964 -1280.659900 -1287.178464 -1192.942300
11688    gdb_11689               O=C1CC2(OC12)C#C       5.78731    1.420640    1.302400   2.6988   63.12 -0.2511 -0.0418  0.2093   895.6748  0.081275 -381.273553 -381.266673 -381.265729 -381.304678  25.724 -1294.344617 -1300.693753 -1307.212316 -1213.604916
11689    gdb_11690               O=C1CC2(OC12)C#N       5.83418    1.427480    1.308550   1.2766   57.42 -0.2758 -0.0629  0.2129   870.4537  0.070916 -397.374415 -397.367893 -397.366948 -397.405340  23.678 -1209.032258 -1214.716862 -1220.641802 -1134.544430
11690    gdb_11691               O=C1NC2(CC12)C#C       5.49985    1.473090    1.312310   3.4182   66.50 -0.2462 -0.0087  0.2374   898.3426  0.094787 -361.418361 -361.411512 -361.410568 -361.449237  26.338 -1372.942001 -1380.199143 -1387.310702 -1285.308487
11691    gdb_11692               O=C1OC2(CC12)C#C       5.12123    1.560020    1.362610   4.1488   62.63 -0.2651 -0.0181  0.2470   864.8396  0.082404 -381.298242 -381.291586 -381.290642 -381.329066  25.141 -1309.837186 -1316.326884 -1322.845448 -1228.908606
11692    gdb_11693               O=C1OC2(CC12)C#N       5.16358    1.567310    1.371000   3.8040   57.00 -0.3031 -0.0415  0.2616   839.9038  0.072025 -397.398704 -397.392401 -397.391457 -397.429350  23.093 -1224.273824 -1230.095853 -1236.021420 -1149.610921
11693    gdb_11694               N=C1OC2(CC12)C=O       4.26142    1.695270    1.374610   3.3457   62.28 -0.2669 -0.0482  0.2187   864.9625  0.094604 -398.573437 -398.566688 -398.565743 -398.604602  24.912 -1333.577734 -1340.896999 -1348.007931 -1245.869546
11694    gdb_11695               O=CC12CC(=O)C1N2       4.48595    1.544470    1.320840   1.8882   60.67 -0.2586 -0.0593  0.1993   886.3872  0.094662 -398.579243 -398.572387 -398.571442 -398.610628  24.986 -1337.221051 -1344.473173 -1351.584105 -1249.650916
11695    gdb_11696               O=CC12CC(=O)C1O2       5.97368    1.396370    1.293970   2.1449   57.30 -0.2646 -0.0699  0.1946   890.5882  0.081327 -418.448668 -418.441776 -418.440832 -418.480202  24.524 -1267.555002 -1273.895981 -1280.414544 -1186.815929
11696    gdb_11697               O=CC12CC1C(=O)C2       4.24969    1.558620    1.318230   3.2371   64.51 -0.2576 -0.0494  0.2082   903.7291  0.106066 -382.542272 -382.535288 -382.534344 -382.573721  25.824 -1462.625588 -1470.686568 -1478.391124 -1368.718238
11697    gdb_11698               O=CC12CC1C(=O)N2       4.05171    1.705490    1.372210   3.4319   60.91 -0.2577 -0.0478  0.2099   861.0392  0.094411 -398.596024 -398.588956 -398.588012 -398.627588  25.663 -1347.751280 -1354.870370 -1361.981929 -1260.293468
11698    gdb_11699               O=CC12CC1C(=O)O2       4.29008    1.701150    1.380420   5.0097   56.85 -0.2770 -0.0563  0.2207   844.6212  0.082560 -418.475400 -418.468805 -418.467861 -418.506505  23.878 -1284.329573 -1290.856922 -1297.375485 -1203.321299
11699    gdb_11700               O=CC12CN1C(=O)C2       4.68232    1.571050    1.346860   3.1151   60.00 -0.2656 -0.0569  0.2087   873.0690  0.094281 -398.585525 -398.578631 -398.577687 -398.616904  25.055 -1341.163063 -1348.391339 -1355.502899 -1253.589162
11700    gdb_11701                CC1CC2(CC12)C#C       5.54362    1.330700    1.215230   0.9197   80.16 -0.2289  0.0419  0.2708  1038.7278  0.152894 -310.614100 -310.606166 -310.605222 -310.645884  30.902 -1780.364770 -1791.385083 -1801.461622 -1660.437760
11701    gdb_11702                CC1CC2(CC12)C#N       5.53724    1.340500    1.222910   4.4868   74.14 -0.2680  0.0210  0.2890  1010.4648  0.142928 -326.722119 -326.714598 -326.713654 -326.753705  28.586 -1699.543493 -1709.933787 -1719.417331 -1585.869610
11702    gdb_11703                CC1CC2(CN12)C#C       5.73541    1.377960    1.256860   1.7027   76.40 -0.2309  0.0226  0.2536   998.5569  0.141179 -326.650494 -326.642721 -326.641776 -326.682121  30.031 -1654.598161 -1664.830323 -1674.313239 -1540.950006
11703    gdb_11704                CC1CC2(CN12)C#N       5.72329    1.388710    1.264610   4.8118   70.44 -0.2582  0.0008  0.2590   971.1716  0.131028 -342.756108 -342.748720 -342.747775 -342.787545  27.842 -1572.267725 -1581.852298 -1590.742218 -1464.877717
11704    gdb_11705                CC1CC2(NC12)C#C       5.90105    1.341190    1.228820   1.3078   77.10 -0.2220  0.0323  0.2543  1014.1136  0.141521 -326.653470 -326.645694 -326.644750 -326.685133  30.058 -1656.465628 -1666.695907 -1676.179450 -1542.840063
11705    gdb_11706                CC1CC2(NC12)C#N       5.88461    1.351060    1.236820   3.5878   71.21 -0.2520  0.0105  0.2625   986.2946  0.131365 -342.759158 -342.751769 -342.750825 -342.790641  27.850 -1574.181628 -1583.765573 -1592.656120 -1466.820485
11706    gdb_11707                CC1CC2(OC12)C#C       6.13203    1.347860    1.237960   1.8670   72.88 -0.2431  0.0202  0.2633   996.2939  0.128606 -346.535276 -346.527606 -346.526662 -346.566893  29.298 -1594.568767 -1603.977010 -1612.867557 -1487.651902
11707    gdb_11708                CC1CC2(OC12)C#N       6.12113    1.356560    1.245190   4.4088   67.10 -0.2777 -0.0031  0.2746   969.2704  0.118354 -362.639214 -362.631905 -362.630961 -362.670661  27.190 -1511.186627 -1519.932220 -1528.229771 -1410.540458
11708    gdb_11709                CC1NC2(CC12)C#N       5.48902    1.392190    1.257900   4.0089   70.99 -0.2362  0.0081  0.2443   975.8100  0.131223 -342.755136 -342.747727 -342.746783 -342.786636  28.062 -1571.657786 -1581.229181 -1590.119729 -1464.307312
11709    gdb_11710                CC1OC2(CC12)C#C       5.55057    1.422200    1.281120   1.8770   73.14 -0.2292  0.0198  0.2490   973.2417  0.128606 -346.530934 -346.523296 -346.522351 -346.562475  29.371 -1591.844123 -1601.272446 -1610.162366 -1484.879567
11710    gdb_11711                CC1OC2(CC12)C#N       5.55333    1.432020    1.289680   4.8405   67.22 -0.2595 -0.0032  0.2563   946.2386  0.118405 -362.635534 -362.628269 -362.627325 -362.666901  27.217 -1508.877393 -1517.650597 -1525.948148 -1408.181024
11711    gdb_11712                CN1CC2(CC12)C#N       5.75875    1.383100    1.255360   4.4932   71.41 -0.2316  0.0164  0.2480   973.0062  0.130945 -342.751214 -342.743800 -342.742856 -342.782710  27.730 -1569.196696 -1578.764953 -1587.655501 -1461.843711
11712    gdb_11713                OC1CC2(CC12)C#C       5.72482    1.351320    1.233180   1.3321   72.71 -0.2334  0.0376  0.2710   980.5819  0.129444 -346.539287 -346.531642 -346.530698 -346.570878  29.569 -1597.085706 -1606.509636 -1615.400184 -1490.152525
11713    gdb_11714                OC1CC2(CC12)C#N       5.72098    1.362580    1.241940   4.2367   66.88 -0.2715  0.0170  0.2885   952.0751  0.119387 -362.646903 -362.639657 -362.638713 -362.678305  27.303 -1516.011543 -1524.796669 -1533.094221 -1415.337137
11714    gdb_11715                OC1CC2(NC12)C#C       6.10238    1.365210    1.251100   2.0964   69.11 -0.2339  0.0244  0.2583   952.8523  0.118467 -362.580935 -362.573651 -362.572707 -362.612217  28.309 -1474.616030 -1483.377310 -1491.674862 -1373.866322
11715    gdb_11716                OC1CC2(NC12)C#N       6.08000    1.373550    1.257570   2.0725   63.49 -0.2634  0.0022  0.2656   926.4887  0.108207 -378.685611 -378.678690 -378.677745 -378.716731  26.177 -1391.696990 -1399.796876 -1407.500804 -1297.223000
11716    gdb_11717                OC1CC2(OC12)C#C       6.32476    1.368420    1.257560   1.6968   65.07 -0.2502  0.0115  0.2617   937.7642  0.105386 -382.460625 -382.453386 -382.452442 -382.491939  27.687 -1411.391360 -1419.292326 -1426.996882 -1317.399297
11717    gdb_11718                OC1CC2(OC12)C#N       6.31097    1.375300    1.263250   2.6975   59.55 -0.2783 -0.0121  0.2661   912.1625  0.095055 -398.563479 -398.556587 -398.555643 -398.594634  25.631 -1327.329000 -1334.558531 -1341.670090 -1239.614537
11718    gdb_11719                CC1CC2(CC12)C=O       4.73724    1.398370    1.220770   3.2302   74.36 -0.2429 -0.0163  0.2266  1022.4836  0.153254 -347.796154 -347.788350 -347.787405 -347.828157  29.452 -1757.929440 -1769.030702 -1779.106614 -1637.883831
11719    gdb_11720                CC1CC2(CN12)C=O       5.00552    1.431830    1.256100   3.0019   70.25 -0.2443 -0.0306  0.2137   985.9275  0.141440 -363.831620 -363.823919 -363.822975 -363.863536  28.729 -1631.580503 -1641.857218 -1651.340762 -1517.857675
11720    gdb_11721                CC1CC2(NC12)C=O       5.05817    1.394710    1.228940   2.8554   71.82 -0.2451 -0.0276  0.2175  1001.9934  0.141710 -363.834354 -363.826700 -363.825756 -363.866234  28.663 -1633.296113 -1643.602321 -1653.085864 -1519.550694
11721    gdb_11722                CC1CC2(OC12)C=O       5.26925    1.395320    1.235300   2.7448   67.13 -0.2589 -0.0383  0.2205   985.6476  0.128766 -383.716191 -383.708563 -383.707619 -383.748134  28.068 -1571.418705 -1580.852676 -1589.743223 -1464.450384
11722    gdb_11723                CC1OC2(CC12)C=O       4.70132    1.506940    1.289820   4.3453   67.51 -0.2453 -0.0262  0.2191   957.4259  0.128857 -383.710627 -383.703085 -383.702141 -383.742419  28.032 -1567.927245 -1577.415181 -1586.305729 -1460.864170
11723    gdb_11724                CN1CC2(CC12)C=O       4.88476    1.447570    1.253840   3.3943   71.32 -0.2222 -0.0215  0.2007   984.6133  0.141321 -363.825038 -363.817335 -363.816391 -363.856959  28.594 -1627.450239 -1637.725699 -1647.209242 -1513.730548
11724    gdb_11725                OC1CC2(CC12)C=O       4.91160    1.416430    1.237740   2.3161   66.93 -0.2463 -0.0203  0.2260   964.5639  0.129755 -383.721063 -383.713526 -383.712582 -383.752898  28.160 -1574.475929 -1583.967003 -1592.857550 -1467.439837
11725    gdb_11726                OC1CC2(NC12)C=O       5.24668    1.410100    1.245680   2.4485   63.87 -0.2565 -0.0360  0.2204   943.8627  0.118562 -399.760767 -399.753557 -399.752612 -399.792309  27.037 -1450.786375 -1459.593464 -1467.890388 -1349.943796
11726    gdb_11727                OC1CC2(OC12)C=O       5.43912    1.409290    1.250220   1.4539   59.43 -0.2659 -0.0463  0.2196   929.5096  0.105553 -419.640695 -419.633488 -419.632544 -419.672324  26.501 -1387.711053 -1395.631472 -1403.336027 -1293.660632
11727    gdb_11728                CCC12CC(=O)C1N2       5.10808    1.329990    1.210890   2.6728   69.69 -0.2406 -0.0193  0.2213  1026.0240  0.141954 -363.845588 -363.837877 -363.836933 -363.877824  28.780 -1640.345549 -1650.615989 -1660.099532 -1526.823523
11728    gdb_11729                CCC12CC(=O)C1O2       5.38504    1.329500    1.215410   3.3004   65.70 -0.2427 -0.0262  0.2164  1010.2301  0.128671 -383.722332 -383.714610 -383.713665 -383.754662  28.409 -1575.272238 -1584.647223 -1593.537143 -1468.546763
11729    gdb_11730                CCC12CC1C(=N)O2       4.56840    1.472340    1.280300   3.0800   70.70 -0.2567  0.0226  0.2793   993.1362  0.141857 -363.843812 -363.836166 -363.835222 -363.875835  28.866 -1639.231093 -1649.542321 -1659.025864 -1525.575408
11730    gdb_11731                CCC12CC1C(=O)C2       4.78071    1.331000    1.201870   3.5535   73.17 -0.2376 -0.0049  0.2327  1048.0338  0.153201 -347.805070 -347.797202 -347.796257 -347.837390  29.715 -1763.524311 -1774.585412 -1784.661324 -1643.677622
11731    gdb_11732                CCC12CC1C(=O)N2       4.84665    1.387830    1.233240   3.9992   69.22 -0.2432  0.0116  0.2547  1012.0538  0.142245 -363.864589 -363.856934 -363.855990 -363.896627  28.899 -1652.268848 -1662.574428 -1672.057971 -1538.622575
11732    gdb_11733                CCC12CC1C(=O)O2       4.58692    1.476350    1.285610   4.4198   65.30 -0.2722  0.0044  0.2766   971.6060  0.129858 -383.747628 -383.740146 -383.739202 -383.779570  27.823 -1591.145706 -1600.671293 -1609.561840 -1484.176757
11733    gdb_11734                CCC12CN1C(=O)C2       5.13276    1.357350    1.231980   4.2073   68.80 -0.2453 -0.0079  0.2374  1014.3291  0.141561 -363.852759 -363.845010 -363.844066 -363.884985  28.880 -1644.845416 -1655.092011 -1664.575554 -1531.317115
11734    gdb_11735                COC12CC1C(=O)C2       5.17818    1.397700    1.260520   3.7066   66.25 -0.2421 -0.0107  0.2314   974.5720  0.129074 -383.715420 -383.707777 -383.706833 -383.747593  28.210 -1570.934896 -1580.359454 -1589.250001 -1464.110901
11735    gdb_11736                OCC12CC(=O)C1N2       5.35519    1.323050    1.210520   1.6723   62.33 -0.2470 -0.0259  0.2211   976.1805  0.118769 -399.765735 -399.758328 -399.757384 -399.797847  27.299 -1453.903840 -1462.587310 -1470.884861 -1353.418941
11736    gdb_11737                OCC12CC(=O)C1O2       5.57193    1.330270    1.216970   2.1537   58.48 -0.2501 -0.0327  0.2174   959.4934  0.105457 -419.641701 -419.634307 -419.633363 -419.673792  26.927 -1388.342327 -1396.145402 -1403.849957 -1294.581815
11737    gdb_11738                OCC12CC1C(=N)O2       4.67620    1.477020    1.281860   1.3817   63.40 -0.2642  0.0147  0.2789   943.3570  0.118579 -399.762927 -399.755578 -399.754634 -399.794820  27.417 -1452.141795 -1460.861660 -1469.159211 -1351.519472
11738    gdb_11739                OCC12CC1C(=O)C2       4.88928    1.333270    1.203180   3.1957   65.90 -0.2439 -0.0120  0.2319   996.8107  0.129942 -383.725009 -383.717436 -383.716492 -383.757101  28.312 -1576.952080 -1586.420563 -1595.311111 -1470.077257
11739    gdb_11740                OCC12CC1C(=O)N2       5.40442    1.360450    1.255100   4.2378   61.78 -0.2470  0.0072  0.2543   954.6412  0.118911 -399.783038 -399.775663 -399.774719 -399.814789  27.570 -1464.761628 -1473.465178 -1481.762730 -1364.050199
11740    gdb_11741                OCC12CC1C(=O)O2       4.68771    1.483330    1.288320   2.9506   58.13 -0.2826 -0.0037  0.2789   921.3460  0.106600 -419.666677 -419.659506 -419.658562 -419.698450  26.355 -1404.014992 -1411.958001 -1419.662556 -1310.054932
11741    gdb_11742                OCC12CN1C(=O)C2       5.21663    1.363580    1.234810   3.5881   61.63 -0.2521 -0.0145  0.2375   962.4948  0.118244 -399.771436 -399.763968 -399.763024 -399.803484  27.504 -1457.481269 -1466.126460 -1474.424012 -1356.956210
11742    gdb_11743                 CC1CC2(CO)CC12       4.88699    1.255430    1.166700   1.5295   75.61 -0.2494  0.0727  0.3220  1106.5298  0.176694 -348.973512 -348.965018 -348.964073 -349.006301  32.091 -1868.880562 -1881.325948 -1892.587852 -1735.957213
11743    gdb_11744                 CC1CC2(CO)CN12       4.84207    1.398230    1.282150   2.5829   71.19 -0.2354  0.0786  0.3140  1017.0303  0.165894 -365.018093 -365.010134 -365.009190 -365.050073  30.616 -1748.251369 -1760.143292 -1770.812828 -1621.197739
11744    gdb_11745                 CC1CC2(CO)NC12       5.09381    1.270550    1.192590   2.9338   72.46 -0.2235  0.0641  0.2876  1077.3216  0.165223 -365.013466 -365.005110 -365.004166 -365.046159  31.331 -1745.347885 -1756.990687 -1767.660223 -1618.741669
11745    gdb_11746                 CC1CC2(CO)OC12       5.14304    1.288540    1.220950   1.8475   67.89 -0.2556  0.0716  0.3272  1049.3327  0.152766 -384.902177 -384.894005 -384.893061 -384.934820  30.446 -1687.783974 -1698.653685 -1708.730225 -1567.883947
11746    gdb_11747                 CC1OC2(CO)CC12       5.37865    1.322140    1.204710   1.1935   67.90 -0.2327  0.0689  0.3016  1040.0838  0.152686 -384.895530 -384.887365 -384.886421 -384.928026  30.624 -1683.612922 -1694.487026 -1704.563565 -1563.620651
11747    gdb_11748                 CCC12CC(C)C1O2       4.95825    1.289120    1.218250   1.7526   75.20 -0.2432  0.0854  0.3285  1101.1008  0.175858 -348.981782 -348.973272 -348.972328 -349.014632  31.988 -1874.070061 -1886.505407 -1897.767939 -1741.184990
11748    gdb_11749                 CCC12CC(O)C1N2       4.99050    1.289480    1.206910   2.6167   71.61 -0.2448  0.0696  0.3144  1068.7951  0.165474 -365.024652 -365.016383 -365.015439 -365.057311  31.138 -1752.367201 -1764.064596 -1774.734131 -1625.739650
11749    gdb_11750                 CCC12CC(O)C1O2       5.06849    1.308580    1.239240   2.2244   67.61 -0.2466  0.0781  0.3248  1040.0893  0.152753 -384.908001 -384.899948 -384.899004 -384.940495  30.336 -1691.438587 -1702.382971 -1712.459511 -1571.445061
11750    gdb_11751                 CCC12CC1C(C)C2       4.69940    1.253830    1.163070   0.3028   82.42 -0.2415  0.0890  0.3305  1159.1663  0.200154 -313.054111 -313.045418 -313.044474 -313.086987  33.384 -2055.790393 -2069.888637 -2082.337161 -1909.806699
11751    gdb_11752                 CCC12CC1C(C)O2       4.51083    1.378370    1.248800   1.4387   75.46 -0.2270  0.0851  0.3121  1075.6911  0.175939 -348.977072 -348.968620 -348.967676 -349.009766  32.007 -1871.114494 -1883.586235 -1894.848767 -1738.131532
11752    gdb_11753                 CCC12CC1C(O)C2       4.83846    1.269340    1.177570   1.4485   75.26 -0.2444  0.0776  0.3220  1099.9881  0.176687 -348.979809 -348.971389 -348.970445 -349.012498  32.090 -1872.831986 -1885.323808 -1896.586339 -1739.845886
11753    gdb_11754                 COC12CC1C(C)C2       4.98002    1.325280    1.227130   0.8562   75.46 -0.2392  0.0932  0.3324  1077.5622  0.176172 -348.967048 -348.958608 -348.957663 -348.999702  31.842 -1864.824344 -1877.303615 -1888.565519 -1731.816281
11754    gdb_11755                 COC12CC1C(O)C2       5.12054    1.345920    1.245600   1.5926   68.32 -0.2389  0.0753  0.3142  1018.1785  0.152683 -384.892260 -384.884094 -384.883150 -384.924739  30.544 -1681.560968 -1692.434444 -1702.510983 -1561.558029
11755    gdb_11756                 COC12CC1N(C)C2       5.22181    1.361130    1.254220   1.6905   72.55 -0.2042  0.0910  0.2952  1041.1077  0.164193 -364.996434 -364.988085 -364.987141 -365.029044  31.006 -1734.660152 -1746.307346 -1756.976882 -1608.001853
11756    gdb_11757                 OCC12CC(O)C1N2       5.19462    1.286180    1.211600   2.2965   64.23 -0.2490  0.0642  0.3132  1016.0528  0.142420 -400.945989 -400.938067 -400.937123 -400.978473  29.574 -1566.672227 -1576.809635 -1586.293179 -1453.049800
11757    gdb_11758                 OCC12CC(O)C1O2       5.24926    1.307900    1.239480   1.3048   60.41 -0.2552  0.0643  0.3196   989.4902  0.129592 -420.827877 -420.820145 -420.819201 -420.860177  28.844 -1504.826823 -1514.194905 -1523.085452 -1397.826498
11758    gdb_11759                 OCC12CC1C(O)C2       4.98570    1.268580    1.177640   0.8864   68.00 -0.2486  0.0713  0.3199  1047.6980  0.153519 -384.901043 -384.892926 -384.891982 -384.933496  30.662 -1687.072379 -1697.976603 -1708.053143 -1567.053125
11759    gdb_11760               C#CC12CC(C1)C=C2       4.75059    1.735330    1.576500   0.7203   75.70 -0.2307  0.0087  0.2394   844.8418  0.131162 -309.400561 -309.394030 -309.393086 -309.430815  26.983 -1646.709745 -1656.833348 -1665.723896 -1539.193608
11760    gdb_11761               C#CC12CC(O1)C=C2       4.94515    1.799720    1.626790   1.8664   67.85 -0.2416 -0.0072  0.2344   800.0709  0.106641 -345.313932 -345.307571 -345.306627 -345.344099  25.708 -1456.016035 -1464.468582 -1472.173137 -1361.560243
11761    gdb_11762               N#CC12CC(C1)C=C2       4.73730    1.755060    1.592060   4.2865   69.98 -0.2507 -0.0094  0.2413   818.4116  0.121032 -325.508288 -325.502133 -325.501189 -325.538357  24.810 -1565.705236 -1575.175602 -1583.473153 -1464.450384
11762    gdb_11763               N#CC12CC(N1)C=C2       4.84405    1.791180    1.620910   4.2835   66.32 -0.2536 -0.0165  0.2371   793.9377  0.109310 -341.537460 -341.531396 -341.530452 -341.567478  24.160 -1435.406757 -1444.045046 -1451.749602 -1340.497276
11763    gdb_11764               N#CC12CC(O1)C=C2       4.93778    1.819470    1.642370   4.6716   62.28 -0.2632 -0.0272  0.2360   774.7228  0.096316 -361.417912 -361.411901 -361.410957 -361.447904  23.658 -1372.660250 -1380.443244 -1387.554803 -1284.472017
11764    gdb_11765                C#CC12CC(C1)CC2       4.49714    1.660370    1.514170   0.7728   78.15 -0.2521  0.0490  0.3011   896.4829  0.155650 -310.632209 -310.625375 -310.624430 -310.662794  28.134 -1791.728330 -1803.438903 -1813.514815 -1671.048937
11765    gdb_11766                C#CC12CC(C1)CO2       4.65198    1.735760    1.582290   1.8939   71.12 -0.2386  0.0344  0.2730   844.6848  0.131161 -346.545252 -346.538666 -346.537722 -346.575649  26.719 -1600.828797 -1610.917259 -1619.807807 -1493.146370
11766    gdb_11767                C#CC12CC(C1)OC2       4.69763    1.681340    1.542380   1.2238   70.81 -0.2442  0.0394  0.2836   852.4408  0.131371 -346.547281 -346.540668 -346.539724 -346.577738  26.734 -1602.102013 -1612.173532 -1621.064080 -1494.457237
11767    gdb_11768                C#CC12CC(CC1)O2       4.68905    1.718700    1.564750   1.7753   70.68 -0.2483  0.0215  0.2698   850.5050  0.131156 -346.550211 -346.543529 -346.542585 -346.580726  26.892 -1603.940614 -1613.968836 -1622.859383 -1496.332234
11768    gdb_11769                N#CC12CC(C1)CC2       4.48550    1.677610    1.528030   4.3300   72.45 -0.3017  0.0288  0.3305   869.8037  0.145558 -326.740460 -326.734002 -326.733057 -326.770857  25.961 -1711.052636 -1722.109972 -1731.592888 -1596.632645
11769    gdb_11770                N#CC12CC(C1)CN2       4.57245    1.721170    1.566200   4.5987   68.97 -0.2431  0.0226  0.2657   841.1648  0.133952 -342.773134 -342.766789 -342.765845 -342.803430  25.379 -1582.951693 -1593.190758 -1602.081305 -1474.845698
11770    gdb_11771                N#CC12CC(C1)CO2       4.64468    1.753810    1.597320   5.0171   65.55 -0.2639  0.0133  0.2772   818.7848  0.120903 -362.650529 -362.644294 -362.643350 -362.680751  24.666 -1518.286891 -1527.706429 -1536.003980 -1416.872024
11771    gdb_11772                N#CC12CC(C1)OC2       4.68728    1.698110    1.556310   3.0254   65.34 -0.2629  0.0180  0.2809   826.2663  0.121199 -362.653781 -362.647538 -362.646593 -362.684053  24.597 -1520.327550 -1529.742068 -1538.038992 -1418.944059
11772    gdb_11773                N#CC12CC(CC1)N2       4.58995    1.708110    1.554370   4.6976   68.77 -0.2631  0.0140  0.2772   845.5057  0.133989 -342.777164 -342.770806 -342.769862 -342.807503  25.298 -1585.480555 -1595.711461 -1604.602009 -1477.401542
11773    gdb_11774                N#CC12CC(CC1)O2       4.68228    1.735910    1.578370   4.6650   65.09 -0.2727 -0.0008  0.2718   824.9496  0.120858 -362.654801 -362.648468 -362.647524 -362.685142  24.849 -1520.967609 -1530.325651 -1538.623203 -1419.627416
11774    gdb_11775                N#CC12CN(C1)CC2       4.69959    1.686340    1.536350   3.1110   68.81 -0.2512  0.0182  0.2695   847.2237  0.134035 -342.765870 -342.759567 -342.758623 -342.796172  25.040 -1578.393468 -1588.658888 -1597.549435 -1470.291238
11775    gdb_11776               O=CC12CC(C1)C=C2       4.52403    1.746390    1.599020   2.7034   69.56 -0.2392 -0.0253  0.2139   832.4872  0.131186 -346.576151 -346.569580 -346.568636 -346.606993  25.757 -1620.218198 -1630.316073 -1639.206620 -1512.815012
11776    gdb_11777               O=CC12CC(N1)C=C2       4.64341    1.799810    1.639340   3.2639   65.90 -0.2372 -0.0343  0.2029   803.4407  0.119577 -362.607969 -362.601537 -362.600593 -362.638592  25.055 -1491.580108 -1500.876026 -1509.173578 -1390.416872
11777    gdb_11778               O=CC12CC(O1)C=C2       4.68631    1.813520    1.662990   4.1300   62.14 -0.2493 -0.0345  0.2148   787.6541  0.106542 -382.488393 -382.482004 -382.481059 -382.519026  24.561 -1428.816030 -1437.250379 -1444.954307 -1334.396633
11778    gdb_11779                O=CC12CC(C1)CC2       4.27210    1.663220    1.536940   2.8361   72.05 -0.2447 -0.0207  0.2240   886.1023  0.155638 -347.808066 -347.801195 -347.800251 -347.839246  26.895 -1765.404328 -1777.091055 -1787.167595 -1644.842279
11779    gdb_11780                O=CC12CC(C1)CO2       4.46312    1.760160    1.578480   2.7697   64.70 -0.2518 -0.0351  0.2167   834.2841  0.130853 -383.723419 -383.716570 -383.715626 -383.756993  25.686 -1575.954341 -1585.877140 -1594.767688 -1470.009486
11780    gdb_11781                O=CC12CC(C1)OC2       4.46923    1.677380    1.561590   1.6182   64.95 -0.2507 -0.0324  0.2182   842.9682  0.131329 -383.722076 -383.715423 -383.714478 -383.753163  25.511 -1575.111596 -1585.157387 -1594.047308 -1467.606127
11781    gdb_11782                O=CC12CC(CC1)O2       4.34114    1.752490    1.567720   2.6241   64.37 -0.2563 -0.0382  0.2180   840.8916  0.130998 -383.726978 -383.720180 -383.719236 -383.758299  25.831 -1578.187645 -1588.142448 -1597.032995 -1470.829013
11782    gdb_11783                CCC12CC(C1)C=C2       4.02717    1.674100    1.545880   0.2034   78.92 -0.2210  0.0179  0.2389   934.8532  0.178251 -311.842434 -311.835088 -311.834143 -311.873779  29.648 -1923.303790 -1936.470184 -1947.732088 -1789.730342
11783    gdb_11784                CCC12CC(O1)C=C2       4.11533    1.772930    1.627410   1.6035   71.29 -0.2316  0.0033  0.2350   878.0820  0.153937 -347.762674 -347.755503 -347.754559 -347.793902  28.402 -1736.920439 -1748.418914 -1758.495454 -1616.388510
11784    gdb_11785                COC12CC(C1)C=C2       4.18513    1.793410    1.648030   1.0292   71.92 -0.2273  0.0133  0.2406   862.4095  0.154402 -347.758814 -347.751760 -347.750816 -347.789857  28.048 -1734.498254 -1746.070148 -1756.146687 -1613.850237
11785    gdb_11786                OCC12CC(C1)C=C2       4.12722    1.713420    1.566140   1.4277   72.09 -0.2203  0.0204  0.2407   881.2434  0.154842 -347.762492 -347.755370 -347.754426 -347.793710  28.306 -1736.806233 -1748.335455 -1758.411995 -1616.268029
11786    gdb_11787                OCC12CC(O1)C=C2       4.19246    1.817160    1.660600   2.1450   63.95 -0.2394 -0.0021  0.2373   822.3182  0.130895 -383.683950 -383.677148 -383.676204 -383.714897  26.808 -1551.187188 -1561.139481 -1570.030028 -1443.593867
11787    gdb_11788                 CCC12CC(C1)CC2       3.84923    1.596060    1.476490   0.1028   81.24 -0.2828  0.0838  0.3666   991.3202  0.202725 -313.073197 -313.065597 -313.064653 -313.104790  30.752 -2067.767029 -2082.551141 -2094.999665 -1920.978241
11788    gdb_11789                 CCC12CC(C1)CO2       3.95207    1.698340    1.566590   1.4140   74.44 -0.2334  0.0868  0.3202   927.8238  0.178385 -348.993932 -348.986523 -348.985579 -349.025401  29.434 -1881.694296 -1894.820529 -1906.083060 -1747.942635
11789    gdb_11790                 CCC12CC(C1)OC2       3.99291    1.619330    1.502830   1.8083   73.93 -0.2343  0.0783  0.3125   946.0883  0.178518 -348.989220 -348.981833 -348.980889 -349.020724  29.361 -1878.737473 -1891.877512 -1903.140043 -1745.007775
11790    gdb_11791                 CCC12CC(CC1)O2       3.93799    1.685160    1.552570   1.4991   73.95 -0.2396  0.0844  0.3241   933.9141  0.178365 -348.997746 -348.990244 -348.989300 -349.029398  29.609 -1884.087615 -1897.155490 -1908.418021 -1750.450788
11791    gdb_11792                 COC12CC(C1)CC2       3.99195    1.707050    1.569180   1.0691   74.29 -0.2409  0.0871  0.3281   917.7532  0.178923 -348.989704 -348.982358 -348.981413 -349.021123  29.162 -1879.041188 -1892.206954 -1903.468858 -1745.258151
11792    gdb_11793                 COC12CC(C1)OC2       4.14193    1.731130    1.600140   1.4736   67.06 -0.2400  0.0768  0.3168   873.2853  0.154611 -384.903601 -384.896447 -384.895503 -384.934970  27.813 -1688.677547 -1700.186062 -1710.262602 -1567.978074
11793    gdb_11794                 OCC12CC(C1)CC2       3.93377    1.633830    1.502240   1.3254   74.43 -0.2615  0.0744  0.3359   934.6356  0.179251 -348.993880 -348.986470 -348.985526 -349.025334  29.479 -1881.661665 -1894.787271 -1906.049802 -1747.900592
11794    gdb_11795                 OCC12CC(C1)CO2       4.02295    1.747100    1.593740   2.3977   67.14 -0.2462  0.0811  0.3272   870.2312  0.155528 -384.915833 -384.908886 -384.907942 -384.946819  27.727 -1696.353237 -1707.991647 -1718.068186 -1575.413428
11795    gdb_11796                 OCC12CC(C1)OC2       4.08431    1.660710    1.529350   2.8714   67.18 -0.2332  0.0664  0.2996   889.4046  0.155051 -384.909563 -384.902373 -384.901429 -384.940916  28.075 -1692.418756 -1703.904681 -1713.981220 -1571.709242
11796    gdb_11797                 OCC12CC(CC1)O2       4.00004    1.728310    1.594820   2.1034   66.60 -0.2493  0.0720  0.3213   874.3996  0.155356 -384.919564 -384.912477 -384.911533 -384.950763  28.000 -1698.694473 -1710.245032 -1720.321571 -1577.888323
11797    gdb_11798                CC1C(=N)OC11CC1       3.46607    1.828110    1.376930   2.6070   70.20 -0.2485  0.0286  0.2771   930.0859  0.141621 -363.851011 -363.843313 -363.842369 -363.882884  29.171 -1643.748530 -1654.027128 -1663.510671 -1529.998719
11798    gdb_11799                CC1C(=O)CC11CC1       3.41802    1.736600    1.323510   2.6707   72.32 -0.2372 -0.0183  0.2190   962.8820  0.152303 -347.802342 -347.794293 -347.793349 -347.834963  30.292 -1761.812466 -1772.759988 -1782.836528 -1642.154657
11799    gdb_11800                CC1C(=O)CC11CN1       3.45746    1.750220    1.325930   2.4809   68.72 -0.2382 -0.0236  0.2146   940.8477  0.141082 -363.843376 -363.835499 -363.834555 -363.875760  29.386 -1638.957499 -1649.123772 -1658.607316 -1525.528345
11800    gdb_11801                CC1C(=O)CC11CO1       3.49096    1.756370    1.323780   1.8996   65.02 -0.2431 -0.0283  0.2149   925.6730  0.128241 -383.726141 -383.718356 -383.717412 -383.758420  28.699 -1577.662420 -1586.997871 -1595.888419 -1470.904941
11801    gdb_11802                CC1C(=O)NC11CC1       3.52690    1.759120    1.346190   3.6133   69.55 -0.2387  0.0364  0.2751   938.6416  0.141408 -363.871970 -363.863970 -363.863026 -363.904303  29.860 -1656.900491 -1666.989581 -1676.473125 -1543.439334
11802    gdb_11803                CC1C(=O)OC11CC1       3.47117    1.835950    1.381020   4.0475   65.02 -0.2706  0.0107  0.2813   910.7197  0.129650 -383.755219 -383.747683 -383.746738 -383.786993  28.116 -1595.909127 -1605.400828 -1614.290748 -1488.834756
11803    gdb_11804                CN1C(=O)CC12CC2       3.60579    1.786670    1.345360   3.6543   70.55 -0.2285  0.0386  0.2671   934.6773  0.141605 -363.869697 -363.861741 -363.860797 -363.902072  29.214 -1655.474164 -1665.590864 -1675.074407 -1542.039362
11804    gdb_11805                NC1C(=N)OC11CC1       3.50227    1.850020    1.387920   1.5016   66.83 -0.2477  0.0206  0.2683   904.7923  0.131019 -379.894601 -379.887050 -379.886105 -379.926309  28.643 -1522.497476 -1531.979137 -1540.869057 -1415.021500
11805    gdb_11806                NC1C(=O)OC11CC1       3.48308    1.847950    1.381750   4.8103   61.74 -0.2538  0.0022  0.2560   890.6196  0.118789 -399.795740 -399.788359 -399.787415 -399.827314  27.755 -1472.732248 -1481.432032 -1489.729584 -1371.909749
11806    gdb_11807                OC1C(=N)OC11CC1       3.63868    1.850830    1.403280   1.4102   63.26 -0.2574  0.0138  0.2712   882.2980  0.117741 -399.770926 -399.763267 -399.762323 -399.803099  28.067 -1457.161239 -1465.686576 -1473.984128 -1356.714619
11807    gdb_11808                OC1C(=O)CC11CC1       3.42434    1.817470    1.389710   2.4176   65.60 -0.2441 -0.0291  0.2150   901.1735  0.128984 -383.724546 -383.716734 -383.715789 -383.756830  28.972 -1576.661543 -1585.980052 -1594.869972 -1469.907202
11808    gdb_11809                OC1C(=O)CC11CN1       3.47155    1.820700    1.383530   1.3829   61.96 -0.2414 -0.0359  0.2054   882.5876  0.117751 -399.765078 -399.757440 -399.756496 -399.797165  28.068 -1453.491567 -1462.030082 -1470.327633 -1352.990980
11809    gdb_11810                OC1C(=O)CC11CO1       3.54700    1.811100    1.374000   1.6452   58.04 -0.2493 -0.0427  0.2066   870.1934  0.104608 -419.645918 -419.638243 -419.637299 -419.678228  27.522 -1390.988533 -1398.615277 -1406.319833 -1297.365445
11810    gdb_11811                OC1C(=O)NC11CC1       3.71127    1.785230    1.375040   2.6139   62.53 -0.2450  0.0206  0.2656   889.4345  0.117725 -399.791792 -399.783951 -399.783007 -399.824088  28.618 -1470.254842 -1478.665973 -1486.963524 -1369.885405
11811    gdb_11812                OC1C(=O)OC11CC1       3.60578    1.863360    1.403420   3.2386   58.20 -0.2632 -0.0035  0.2597   864.7367  0.105874 -419.673137 -419.665760 -419.664816 -419.704859  26.973 -1408.068700 -1415.882442 -1423.586998 -1314.076637
11812    gdb_11813                CC1CC2(CC2)C1=O       3.57033    1.675460    1.334600   2.7552   73.81 -0.2321 -0.0165  0.2156   978.6508  0.152951 -347.808255 -347.800161 -347.799217 -347.840974  30.006 -1765.522927 -1776.442211 -1786.518751 -1645.926614
11813    gdb_11814                CC1CC2(CN2)C1=O       3.67941    1.665050    1.316640   4.0328   70.26 -0.2319 -0.0261  0.2058   965.7311  0.141584 -363.843889 -363.835964 -363.835020 -363.876418  29.139 -1639.279411 -1649.415564 -1658.899108 -1525.941246
11814    gdb_11815                CC1CC2(CO2)C1=O       3.75757    1.668470    1.316750   3.3217   66.38 -0.2414 -0.0380  0.2034   948.3989  0.128840 -383.725303 -383.717505 -383.716561 -383.757648  28.385 -1577.136567 -1586.463861 -1595.354409 -1470.420504
11815    gdb_11816                CC1NC2(CC2)C1=O       3.55558    1.727950    1.363680   2.4812   70.48 -0.2307 -0.0220  0.2087   949.8577  0.141365 -363.846685 -363.838761 -363.837817 -363.879048  29.466 -1641.033926 -1651.170707 -1660.654250 -1527.591594
11816    gdb_11817                CC1OC2(CC2)C1=O       3.47628    1.796630    1.399290   1.2366   66.98 -0.2460 -0.0286  0.2174   921.5157  0.128517 -383.728263 -383.720471 -383.719526 -383.760452  28.675 -1578.993994 -1588.325053 -1597.214973 -1472.180040
11817    gdb_11818                CN1CC2(C1=O)CC2       3.91823    1.668990    1.312050   3.5172   71.84 -0.2392  0.0361  0.2752   965.3259  0.142211 -363.871886 -363.863847 -363.862903 -363.904496  28.829 -1656.847781 -1666.912398 -1676.395941 -1543.560443
11818    gdb_11819                CN1CC2(CN2)C1=O       3.96809    1.674300    1.309350   4.8554   68.17 -0.2394  0.0250  0.2643   946.9506  0.130842 -379.907657 -379.899799 -379.898855 -379.940082  27.956 -1530.690234 -1539.979250 -1548.869797 -1423.664181
11819    gdb_11820                CN1CC2(CO2)C1=O       4.02320    1.684960    1.312260   4.0634   64.37 -0.2484  0.0121  0.2605   928.3010  0.118176 -399.789859 -399.782137 -399.781193 -399.822147  27.178 -1469.041867 -1477.527671 -1485.825223 -1368.667410
11820    gdb_11821                OC1CC2(CC2)C1=O       3.72064    1.679680    1.330200   2.0991   66.49 -0.2341 -0.0291  0.2050   932.6174  0.129157 -383.728258 -383.720283 -383.719339 -383.761036  28.895 -1578.990857 -1588.207081 -1597.097629 -1472.546505
11821    gdb_11822                OC1CC2(CN2)C1=O       3.84571    1.671590    1.323020   3.1487   62.90 -0.2402 -0.0391  0.2012   915.2092  0.117772 -399.763870 -399.756074 -399.755130 -399.796462  28.015 -1452.733536 -1461.172904 -1469.470456 -1352.549841
11822    gdb_11823                OC1CC2(CO2)C1=O       3.92330    1.678080    1.327350   2.6887   59.08 -0.2503 -0.0510  0.1993   896.4824  0.104982 -419.644619 -419.636938 -419.635994 -419.677109  27.267 -1390.173398 -1397.796378 -1405.500933 -1296.663262
11823    gdb_11824                 CC1C(O)CC11CC1       3.62567    1.599960    1.313430   1.3013   75.11 -0.2480  0.0723  0.3203  1002.9107  0.176327 -348.979019 -348.970558 -348.969614 -349.011543  32.507 -1872.336254 -1884.802348 -1896.064879 -1739.246615
11824    gdb_11825                 CC1C(O)CC11CN1       3.09658    1.823860    1.453470   1.0771   71.48 -0.2370  0.0691  0.3060   937.0555  0.165091 -365.021433 -365.013171 -365.012227 -365.053862  31.521 -1750.347249 -1762.049037 -1772.718573 -1623.575371
11825    gdb_11826                 CC1C(O)CC11CO1       3.11649    1.831960    1.455400   1.9972   67.75 -0.2549  0.0647  0.3196   920.7716  0.152375 -384.905424 -384.897267 -384.896323 -384.937763  30.780 -1689.821496 -1700.700620 -1710.777159 -1569.730706
11826    gdb_11827                 CC1CC2(CC2)C1C       2.96735    1.774270    1.422860   0.2142   81.86 -0.2582  0.0851  0.3433  1011.1915  0.200075 -313.053571 -313.044997 -313.044053 -313.086137  33.550 -2055.451538 -2069.624456 -2082.072979 -1909.273316
11827    gdb_11828                 CC1CC2(CC2)C1O       3.09799    1.794070    1.456960   1.4267   74.75 -0.2485  0.0711  0.3195   960.7348  0.176725 -348.982056 -348.973741 -348.972797 -349.014463  32.231 -1874.241999 -1886.799709 -1898.062240 -1741.078941
11828    gdb_11829                 CC1CC2(CN2)C1O       3.79768    1.606710    1.333640   2.3533   72.12 -0.2383  0.0642  0.3025   985.1576  0.165243 -365.019249 -365.011029 -365.010084 -365.051569  31.422 -1748.976770 -1760.704913 -1771.373821 -1622.136493
11829    gdb_11830                 CC1CC2(CO2)C1C       3.64573    1.604210    1.311190   1.8200   74.88 -0.2547  0.0736  0.3284  1012.0067  0.175959 -348.980654 -348.972223 -348.971279 -349.013245  32.034 -1873.362231 -1885.847150 -1897.109682 -1740.314635
11830    gdb_11831                 CC1CC2(CO2)C1O       3.15258    1.919440    1.556050   1.9839   67.57 -0.2548  0.0660  0.3209   892.2163  0.152960 -384.908067 -384.900149 -384.899205 -384.940074  30.311 -1691.480002 -1702.509101 -1712.585640 -1571.180880
11831    gdb_11832                 CC1N(C)CC11CO1       3.70485    1.656600    1.331090   2.3809   72.05 -0.2081  0.0779  0.2860   982.0635  0.163972 -365.012004 -365.003675 -365.002730 -365.044476  31.170 -1744.430467 -1756.090212 -1766.759120 -1617.685572
11832    gdb_11833                 CC1OC2(CC2)C1C       3.31926    1.743300    1.383990   1.6365   75.04 -0.2214  0.0848  0.3061   988.6198  0.175625 -348.981089 -348.972564 -348.971620 -349.014265  32.314 -1873.635197 -1886.061131 -1897.323662 -1740.954695
11833    gdb_11834                 CC1OC2(CC2)C1O       3.36944    1.792610    1.435580   0.4340   68.01 -0.2314  0.0644  0.2958   932.8057  0.152310 -384.907359 -384.899143 -384.898198 -384.940096  30.956 -1691.035726 -1701.877827 -1711.953739 -1571.194685
11834    gdb_11835                 OC1CC2(CC2)C1O       3.15712    1.863370    1.530650   2.1145   67.62 -0.2488  0.0642  0.3131   895.8581  0.153430 -384.907664 -384.899789 -384.898844 -384.939585  30.578 -1691.227116 -1702.283197 -1712.359109 -1570.874028
11835    gdb_11836                 OC1CC2(CN2)C1O       3.33427    1.920050    1.555910   2.8049   64.05 -0.2520  0.0701  0.3221   861.2866  0.142738 -400.954299 -400.946895 -400.945951 -400.985946  28.854 -1571.886827 -1582.349285 -1591.832828 -1457.739175
11836    gdb_11837                 OC1CC2(CO2)C1O       3.40134    1.925540    1.552800   2.7985   60.46 -0.2582  0.0527  0.3109   846.6410  0.129628 -420.834001 -420.826542 -420.825598 -420.865804  28.504 -1508.669688 -1518.209080 -1527.099627 -1401.357491
11837    gdb_11838                C#CC1CC2(C1)CC2       6.62138    1.118260    1.089860   0.7388   79.37 -0.2521  0.0514  0.3035  1129.3792  0.153040 -310.610457 -310.602611 -310.601667 -310.642653  30.408 -1778.078754 -1789.154288 -1799.230828 -1658.410278
11838    gdb_11839                C#CC1CC2(CC2)O1       5.93861    1.242960    1.222260   1.6797   71.66 -0.2337  0.0224  0.2561  1027.0961  0.128797 -346.530478 -346.522866 -346.521922 -346.562758  28.891 -1591.557979 -1601.002617 -1609.893165 -1485.057152
11839    gdb_11840                C#CC1CC2(CO2)C1       6.96725    1.128170    1.097230   1.6649   71.79 -0.2576  0.0472  0.3048  1083.5623  0.129113 -346.536344 -346.528804 -346.527860 -346.568255  28.717 -1595.238947 -1604.728766 -1613.619313 -1488.506569
11840    gdb_11841                C1CC12CC(C2)C#N       6.60732    1.124460    1.095460   4.2439   73.84 -0.2848  0.0306  0.3154  1099.5174  0.142931 -326.719074 -326.711612 -326.710668 -326.751114  28.221 -1697.632728 -1708.060045 -1717.543589 -1584.243734
11841    gdb_11842                N#CC1CC2(CC2)N1       4.89392    1.358800    1.292690   3.1343   69.46 -0.2366  0.0154  0.2520   975.7550  0.131346 -342.756368 -342.749027 -342.748082 -342.788357  27.649 -1572.430877 -1582.044943 -1590.934863 -1465.387255
11842    gdb_11843                N#CC1CC2(CC2)O1       5.76538    1.269980    1.245690   4.2753   66.17 -0.2550  0.0007  0.2557   990.9833  0.118520 -362.635958 -362.628711 -362.627766 -362.668031  26.821 -1509.143457 -1517.927956 -1526.224880 -1408.890109
11843    gdb_11844                N#CC1CC2(CN2)C1       6.81253    1.130590    1.099680   4.2401   70.29 -0.2581  0.0285  0.2865  1073.9571  0.131720 -342.760933 -342.753656 -342.752712 -342.792764  27.298 -1575.295456 -1584.949682 -1593.840230 -1468.152687
11844    gdb_11845                N#CC1CC2(CO2)C1       6.96503    1.134260    1.102430   4.2338   66.42 -0.2799  0.0258  0.3058  1054.3006  0.118960 -362.643928 -362.636771 -362.635827 -362.675654  26.550 -1514.144704 -1522.985678 -1531.283230 -1413.673611
11845    gdb_11846                C1CC12CC(C2)C=O       6.71741    1.053570    1.026490   2.8936   73.92 -0.2447 -0.0218  0.2229  1166.6465  0.153075 -347.788238 -347.780421 -347.779476 -347.820987  29.153 -1752.962079 -1764.055183 -1774.131095 -1633.384592
11846    gdb_11847                O=CC1CC2(CC2)O1       6.47597    1.156530    1.135150   2.8661   66.03 -0.2388 -0.0347  0.2041  1064.8571  0.128561 -383.709852 -383.702173 -383.701228 -383.742753  27.884 -1567.440926 -1576.842893 -1585.732813 -1461.073758
11847    gdb_11848                O=CC1CC2(CN2)C1       6.95112    1.057510    1.028580   2.5992   70.53 -0.2501 -0.0248  0.2253  1140.8196  0.141824 -363.830894 -363.823252 -363.822308 -363.863454  28.255 -1631.124932 -1641.438670 -1650.922213 -1517.806219
11848    gdb_11849                O=CC1CC2(CO2)C1       7.15462    1.058740    1.028320   2.0578   66.74 -0.2542 -0.0277  0.2265  1121.4801  0.129096 -383.714572 -383.707053 -383.706109 -383.747011  27.499 -1570.402768 -1579.905137 -1588.795685 -1463.745691
11849    gdb_11850                C1CC12CN(C2)C=O       6.52374    1.157280    1.082200   4.2784   71.71 -0.2392  0.0260  0.2653  1100.4521  0.142278 -363.854438 -363.846654 -363.845710 -363.888249  27.934 -1645.899004 -1656.123635 -1665.607179 -1533.365305
11850    gdb_11851              C1C2(N1)CN(C2)C=O       6.70261    1.167180    1.088000   3.3553   68.05 -0.2441  0.0208  0.2649  1072.7722  0.131036 -379.895621 -379.888038 -379.887093 -379.928780  27.035 -1523.137535 -1532.599116 -1541.489036 -1416.572075
11851    gdb_11852                C1C2(CN1C=O)CO2       6.85340    1.171460    1.091910   3.5980   64.18 -0.2492  0.0157  0.2649  1051.4964  0.118253 -399.777699 -399.770271 -399.769327 -399.810333  26.308 -1461.411358 -1470.081650 -1478.379201 -1361.254019
11852    gdb_11853                CN=C1CC2(O1)CC2       6.03464    1.244760    1.142470   2.1516   72.69 -0.2384  0.0323  0.2707  1085.1608  0.141144 -363.842109 -363.834149 -363.833205 -363.874747  29.138 -1638.162445 -1648.276635 -1657.760179 -1524.892678
11853    gdb_11854                 CCC1CC2(C1)CC2       5.61077    1.056560    1.001060   0.2114   83.22 -0.2594  0.0888  0.3482  1280.5524  0.200133 -313.053212 -313.044577 -313.043633 -313.086554  33.015 -2055.226262 -2069.360902 -2081.809426 -1909.534987
11854    gdb_11855                 CCC1CC2(CC2)O1       5.14693    1.197280    1.122570   1.4924   75.99 -0.2228  0.0835  0.3063  1157.9504  0.176172 -348.980273 -348.971924 -348.970980 -349.013419  31.520 -1873.123150 -1885.659525 -1896.922056 -1740.423822
11855    gdb_11856                 CCC1CC2(CO2)C1       5.91078    1.061020    1.002310   1.9242   75.74 -0.2565  0.0776  0.3341  1235.1454  0.176250 -348.980009 -348.971687 -348.970743 -349.012996  31.337 -1872.957488 -1885.510805 -1896.773337 -1740.158386
11856    gdb_11857                 CCN1CC2(C1)CO2       6.24588    1.112620    1.048430   2.2823   73.30 -0.2151  0.0820  0.2971  1178.0965  0.164348 -365.012150 -365.003954 -365.003010 -365.044948  30.369 -1744.522083 -1756.265287 -1766.934822 -1617.981756
11857    gdb_11858                 COC1CC2(C1)CC2       6.05106    1.101010    1.047880   1.0278   76.57 -0.2430  0.0838  0.3267  1198.3739  0.176326 -348.969185 -348.960847 -348.959903 -349.002146  31.336 -1866.165330 -1878.708608 -1889.971139 -1733.349913
11858    gdb_11859                 COC1CC2(CN2)C1       6.21179    1.106100    1.050690   2.4844   72.91 -0.2400  0.0775  0.3175  1172.0767  0.165126 -365.011477 -365.003318 -365.002374 -365.044283  30.416 -1744.099770 -1755.866191 -1766.535726 -1617.564462
11859    gdb_11860                 COC1CC2(CO2)C1       6.37393    1.108090    1.051390   2.4399   69.07 -0.2526  0.0702  0.3228  1152.3766  0.152323 -384.895107 -384.887059 -384.886115 -384.927818  29.699 -1683.347486 -1694.295008 -1704.371547 -1563.490129
11860    gdb_11861                 C1CC12CC(C2)CO       5.78365    1.063290    1.008710   1.3341   76.08 -0.2594  0.0772  0.3365  1217.6943  0.176781 -348.973464 -348.965066 -348.964121 -349.006696  31.687 -1868.850441 -1881.356068 -1892.617972 -1736.205079
11861    gdb_11862                 OCC1CC2(CC2)O1       4.98104    1.260180    1.173250   2.4312   68.40 -0.2325  0.0690  0.3015  1069.5403  0.153340 -384.902174 -384.894301 -384.893356 -384.934852  29.757 -1687.782092 -1698.839428 -1708.915340 -1567.904028
11862    gdb_11863                 OCC1CC2(CN2)C1       5.93185    1.069340    1.011600   1.3044   72.48 -0.2374  0.0744  0.3117  1190.4533  0.165670 -365.016416 -365.008222 -365.007278 -365.049344  30.733 -1747.199037 -1758.943495 -1769.613031 -1620.740285
11863    gdb_11864                 OCC1CC2(CO2)C1       6.10633    1.068810    1.010380   1.9276   68.68 -0.2572  0.0732  0.3304  1171.8973  0.152854 -384.900302 -384.892210 -384.891265 -384.933156  30.024 -1686.607395 -1697.527307 -1707.603219 -1566.839772
11864    gdb_11865               N=C1OC2(CC2)C=C1       5.02995    1.689940    1.406990   4.1701   72.65 -0.2283 -0.0326  0.1958   879.7820  0.119913 -362.669760 -362.663220 -362.662276 -362.700321  25.787 -1530.354516 -1539.582664 -1547.880215 -1429.152375
11865    gdb_11866               C1CC12CC(=O)C=C2       5.08360    1.518730    1.298790   3.8465   73.52 -0.2342 -0.0424  0.1918   938.2426  0.131287 -346.630415 -346.623568 -346.622624 -346.661571  26.635 -1654.269346 -1664.194029 -1673.084576 -1547.063199
11866    gdb_11867               O=C1CC2(CN2)C=C1       5.18270    1.533430    1.305280   2.7207   69.29 -0.2417 -0.0503  0.1914   913.8993  0.120062 -362.669605 -362.662923 -362.661979 -362.700614  25.709 -1530.257253 -1539.396294 -1547.693845 -1429.336235
11867    gdb_11868               O=C1CC2(CO2)C=C1       5.30964    1.540880    1.308230   2.9461   65.58 -0.2466 -0.0585  0.1881   895.4116  0.107226 -382.552117 -382.545545 -382.544600 -382.583048  24.987 -1468.803414 -1477.122928 -1484.826856 -1374.571015
11868    gdb_11869               C1CC12C=CC(=O)N2       5.12685    1.608130    1.356290   4.5764   70.16 -0.2322 -0.0272  0.2051   895.4435  0.119792 -362.695793 -362.688831 -362.687887 -362.727337  26.548 -1546.690458 -1555.653797 -1563.951348 -1446.105158
11869    gdb_11870               C1CC12C=CC(=O)O2       5.06941    1.690620    1.410170   4.8637   66.48 -0.2569 -0.0439  0.2130   859.2913  0.107823 -382.575720 -382.569348 -382.568404 -382.606171  24.747 -1483.614509 -1492.059525 -1499.764080 -1389.080905
11870    gdb_11871                N=C1CC2(CC2)CO1       4.70383    1.557220    1.349290   3.1789   69.71 -0.2543  0.0316  0.2858   938.1699  0.143801 -363.871628 -363.864604 -363.863660 -363.902946  27.208 -1656.685883 -1667.387422 -1676.870965 -1542.587804
11871    gdb_11872                N=C1CC2(CN2)CO1       4.81481    1.574440    1.355770   2.8289   66.14 -0.2532  0.0266  0.2798   914.5893  0.132480 -379.912634 -379.905738 -379.904793 -379.943939  26.348 -1533.813346 -1543.706025 -1552.595945 -1426.084484
11872    gdb_11873                N=C1CC2(CO2)CO1       4.95914    1.577620    1.352180   3.4517   62.58 -0.2592  0.0226  0.2818   898.9659  0.119464 -399.795089 -399.788247 -399.787303 -399.826424  25.724 -1472.323739 -1481.361751 -1489.659303 -1371.351266
11873    gdb_11874                N=C1CCC2(CC2)O1       4.39591    1.661720    1.381740   3.0638   70.10 -0.2442  0.0306  0.2748   922.5980  0.143436 -363.874942 -363.867920 -363.866976 -363.906200  27.445 -1658.765448 -1669.468242 -1678.951785 -1544.629719
11874    gdb_11875                N=C1OCC2(CC2)O1       4.84600    1.678750    1.413490   4.2081   63.06 -0.2493  0.0549  0.3042   878.7092  0.119710 -399.802872 -399.796109 -399.795165 -399.834067  25.659 -1477.207642 -1486.295227 -1494.592779 -1376.147317
11875    gdb_11876                C1CC12CC(=O)NC2       4.71302    1.525090    1.310600   3.7689   68.55 -0.2369  0.0374  0.2743   948.1923  0.144044 -363.898201 -363.891058 -363.890114 -363.929692  27.576 -1673.360680 -1683.987545 -1693.471088 -1559.371160
11876    gdb_11877                C1CC12CC(=O)OC2       4.78729    1.547440    1.341270   4.3927   64.52 -0.2623  0.0152  0.2774   921.8894  0.131634 -383.774169 -383.767300 -383.766355 -383.805411  26.256 -1607.800422 -1617.710672 -1626.600592 -1500.392217
11877    gdb_11878                O=C1CC2(CN2)CN1       4.82365    1.540980    1.317130   3.0892   65.04 -0.2424  0.0332  0.2757   924.2336  0.132709 -379.939838 -379.932815 -379.931871 -379.971337  26.738 -1550.884101 -1560.697087 -1569.587634 -1443.276975
11878    gdb_11879                O=C1CC2(CN2)CO1       4.91648    1.560700    1.344460   4.2727   61.01 -0.2650  0.0100  0.2750   899.5279  0.120303 -399.814812 -399.808075 -399.807130 -399.846026  25.399 -1484.700099 -1493.804000 -1502.100924 -1383.651697
11879    gdb_11880                O=C1CC2(CO2)CN1       4.95431    1.546170    1.316220   3.9449   61.48 -0.2452  0.0299  0.2751   907.4766  0.119742 -399.822685 -399.815721 -399.814777 -399.854228  26.097 -1489.640478 -1498.601934 -1506.899485 -1388.798526
11880    gdb_11881                O=C1CC2(CO2)CO1       5.04651    1.567820    1.344630   4.4925   57.47 -0.2696  0.0061  0.2757   882.3741  0.107294 -419.697313 -419.690631 -419.689686 -419.728571  24.777 -1423.239358 -1431.489219 -1439.193147 -1328.956130
11881    gdb_11882                C1CC2(CC2)CC1=O       4.34211    1.530240    1.311970   2.7850   71.60 -0.2346 -0.0134  0.2212   967.0275  0.154310 -347.828952 -347.821664 -347.820720 -347.860613  28.483 -1778.510481 -1789.935537 -1800.012077 -1658.250263
11882    gdb_11883                C1CC2(CC2)NC1=O       4.47476    1.577590    1.324080   3.7500   69.31 -0.2312  0.0363  0.2675   943.4712  0.143640 -363.899108 -363.891920 -363.890976 -363.930570  27.942 -1673.929831 -1684.528458 -1694.012001 -1559.922113
11883    gdb_11884                C1CC2(CC2)OC1=O       4.43040    1.662320    1.381640   4.1862   65.05 -0.2617  0.0145  0.2762   904.4651  0.131254 -383.777504 -383.770622 -383.769678 -383.808700  26.497 -1609.893165 -1619.795257 -1628.685804 -1502.456094
11884    gdb_11885                O=C1CCC2(CN2)C1       4.46582    1.544050    1.318810   3.5690   68.12 -0.2348 -0.0169  0.2179   943.4519  0.143054 -363.870264 -363.863126 -363.862182 -363.901845  27.580 -1655.829961 -1666.459964 -1675.943507 -1541.896917
11885    gdb_11886                O=C1CCC2(CO2)C1       4.54479    1.559580    1.326710   3.0343   64.45 -0.2423 -0.0210  0.2213   923.0181  0.130139 -383.753872 -383.746795 -383.745851 -383.785482  26.938 -1595.063872 -1604.843600 -1613.734147 -1487.886590
11886    gdb_11887                C1CC12CC(=O)CO2       4.69105    1.574060    1.362650   1.9174   64.90 -0.2434 -0.0246  0.2188   913.8920  0.130068 -383.746010 -383.738982 -383.738038 -383.777376  27.035 -1590.130396 -1599.940872 -1608.831420 -1482.800002
11887    gdb_11888                C1CC12COC(=O)N2       4.91746    1.606580    1.369950   4.9619   61.61 -0.2462  0.0517  0.2978   891.6836  0.120292 -399.832990 -399.826193 -399.825249 -399.864066  25.905 -1496.106958 -1505.173208 -1513.470759 -1394.971960
11888    gdb_11889                C1CC12CNC(=O)N2       4.78638    1.600950    1.359220   3.9575   65.38 -0.2316  0.0614  0.2929   909.4727  0.132820 -379.955475 -379.948526 -379.947582 -379.986467  27.151 -1560.696459 -1570.555881 -1579.446428 -1452.771186
11889    gdb_11890                C1CC12CNC(=O)O2       4.77795    1.668060    1.396570   4.7658   61.60 -0.2582  0.0540  0.3122   879.5151  0.120319 -399.835612 -399.828831 -399.827887 -399.866703  25.830 -1497.752286 -1506.828577 -1515.126128 -1396.626701
11890    gdb_11891                C1CC12COC(=O)O2       4.91342    1.672430    1.407510   5.1272   57.95 -0.2784  0.0416  0.3201   862.1624  0.107789 -419.711219 -419.704617 -419.703673 -419.742476  24.482 -1431.965498 -1440.265559 -1447.970115 -1337.681643
11891    gdb_11892                CC1=CC2(CC1)CC2       4.37895    1.449890    1.224340   0.3189   83.47 -0.2099  0.0340  0.2440  1065.5339  0.177627 -311.880793 -311.872842 -311.871898 -311.912979  30.813 -1947.374408 -1960.161158 -1971.423690 -1814.328694
11892    gdb_11893                CC1=CC2(CC2)OC1       4.83689    1.480680    1.267010   1.6450   77.09 -0.2051  0.0227  0.2278  1011.5959  0.153129 -347.800196 -347.792429 -347.791485 -347.832245  29.504 -1760.465832 -1771.590311 -1781.666851 -1640.449088
11893    gdb_11894                CC1=CC2(CN2)CC1       4.46251    1.466990    1.231960   1.6859   80.21 -0.2140  0.0218  0.2359  1039.0212  0.166457 -327.924364 -327.916562 -327.915618 -327.956505  29.887 -1826.111431 -1838.102500 -1848.772036 -1699.414854
11894    gdb_11895                CC1=CC2(CO2)CC1       4.58114    1.461790    1.224450   2.1961   75.79 -0.2307  0.0170  0.2478  1025.2001  0.153642 -347.807788 -347.800040 -347.799096 -347.840256  29.152 -1765.229880 -1776.366282 -1786.442822 -1645.476063
11895    gdb_11896                CC1=NC2(CC2)CO1       4.81630    1.561720    1.323570   1.0291   71.10 -0.2232  0.0290  0.2521   962.6687  0.142534 -363.877012 -363.869488 -363.868544 -363.908969  28.109 -1660.064392 -1670.452176 -1679.935719 -1546.367291
11896    gdb_11897                C1CC12COC(=N2)N       4.93453    1.588100    1.342330   1.5609   67.22 -0.2063  0.0578  0.2642   924.6636  0.132135 -379.932267 -379.925063 -379.924119 -379.963847  27.692 -1546.133230 -1555.832637 -1564.723184 -1438.576933
11897    gdb_11898                CC1=CCC2(C1)CC2       4.53551    1.436980    1.227930   0.3092   81.31 -0.2241  0.0362  0.2603  1060.7103  0.177501 -311.879055 -311.871160 -311.870215 -311.911507  30.646 -1946.283797 -1959.105688 -1970.367592 -1813.405001
11898    gdb_11899                CC1=CCC2(CO2)C1       4.73621    1.460530    1.241330   1.8345   74.12 -0.2338  0.0290  0.2628  1015.0536  0.153448 -347.805675 -347.798056 -347.797111 -347.837683  29.092 -1763.903954 -1775.121305 -1785.197217 -1643.861482
11899    gdb_11900                CC1=NCC2(O1)CC2       4.67811    1.603720    1.343950   1.3577   69.73 -0.2297  0.0310  0.2607   952.0884  0.142260 -363.875341 -363.867825 -363.866880 -363.907355  28.174 -1659.015824 -1669.408628 -1678.891544 -1545.354492
11900    gdb_11901                CC1CC2(CC2)C=C1       4.62033    1.438310    1.257660   0.1628   82.10 -0.2184  0.0275  0.2460  1047.3604  0.177880 -311.874690 -311.866946 -311.866001 -311.906682  30.530 -1943.544720 -1956.461365 -1967.723269 -1810.377270
11901    gdb_11902                CC1CC2(CN2)C=C1       4.71747    1.449890    1.262350   1.7364   78.10 -0.2242  0.0205  0.2447  1022.5464  0.166781 -327.916375 -327.908828 -327.907883 -327.948115  29.553 -1821.098261 -1833.249346 -1843.918254 -1694.150053
11902    gdb_11903                CC1CC2(CO2)C=C1       4.74611    1.463740    1.274500   1.9898   74.46 -0.2400  0.0104  0.2505  1000.9067  0.153960 -347.800991 -347.793499 -347.792555 -347.832970  28.842 -1760.964702 -1772.261746 -1782.338286 -1640.904032
11903    gdb_11904                CC1OC2(CC2)C=C1       4.44083    1.615570    1.390530   1.2562   75.69 -0.2093  0.0167  0.2260   954.1765  0.153310 -347.798670 -347.791137 -347.790193 -347.830458  29.311 -1759.508253 -1770.779570 -1780.856109 -1639.327729
11904    gdb_11905                OC1CC2(CC2)C=C1       4.26847    1.537290    1.373360   1.7612   74.39 -0.2336  0.0123  0.2460   955.6683  0.154646 -347.799774 -347.792346 -347.791402 -347.831560  29.187 -1760.201023 -1771.538228 -1781.614768 -1640.019244
11905    gdb_11906                OC1CC2(CN2)C=C1       4.82846    1.456200    1.272580   0.7523   70.66 -0.2333  0.0066  0.2399   969.6501  0.143429 -363.840939 -363.833690 -363.832746 -363.872561  28.239 -1637.428260 -1647.988609 -1657.472152 -1523.520943
11906    gdb_11907                OC1CC2(CO2)C=C1       4.85659    1.472120    1.286950   1.3992   67.06 -0.2539 -0.0032  0.2507   947.6306  0.130566 -383.725265 -383.718068 -383.717124 -383.757234  27.529 -1577.112722 -1586.817149 -1595.707696 -1470.160716
11907    gdb_11908                 CC1CC2(CC2)CO1       4.52612    1.445870    1.262860   1.4329   75.30 -0.2396  0.0933  0.3328  1038.8941  0.177570 -349.003232 -348.995224 -348.994280 -349.036071  30.457 -1887.530129 -1900.280485 -1911.543016 -1754.638156
11908    gdb_11909                 CC1CC2(CN2)CO1       3.66776    1.714000    1.508470   2.3658   70.75 -0.2424  0.0741  0.3164   923.5713  0.166610 -365.043014 -365.035284 -365.034340 -365.075288  29.449 -1763.889521 -1775.925144 -1786.594679 -1637.020379
11909    gdb_11910                 CC1CC2(CO2)CO1       3.71517    1.735310    1.529110   1.7592   67.19 -0.2472  0.0781  0.3253   901.5636  0.153650 -384.927106 -384.919448 -384.918504 -384.959345  28.814 -1703.427146 -1714.619397 -1724.695936 -1583.273605
11910    gdb_11911                 CC1CCC2(CC2)C1       4.19285    1.399830    1.203850   0.2273   81.97 -0.2583  0.0874  0.3457  1104.2852  0.201547 -313.080842 -313.072666 -313.071722 -313.114165  32.025 -2072.564336 -2086.987002 -2099.435526 -1926.861138
11911    gdb_11912                 CC1CCC2(CC2)O1       4.10615    1.557660    1.301800   1.3059   75.41 -0.2258  0.0857  0.3115  1019.4742  0.177305 -349.006733 -348.998732 -348.997788 -349.040043  30.673 -1889.727038 -1902.481786 -1913.744318 -1757.130622
11912    gdb_11913                 CC1CCC2(CO2)C1       4.35281    1.420930    1.220490   1.8806   74.67 -0.2538  0.0766  0.3303  1056.6234  0.177612 -349.007639 -348.999781 -348.998837 -349.040119  30.409 -1890.295561 -1903.140043 -1914.402575 -1757.178312
11913    gdb_11914                 CC1COC2(CC2)C1       4.56338    1.436630    1.254190   1.5368   75.26 -0.2218  0.0872  0.3090  1046.4280  0.177452 -349.002046 -348.994082 -348.993138 -349.035165  30.602 -1886.785904 -1899.563869 -1910.826401 -1754.069633
11914    gdb_11915                 CC1OCC2(CC2)O1       4.49352    1.585770    1.354890   0.9993   68.37 -0.2454  0.0896  0.3350   962.1671  0.153398 -384.931974 -384.924238 -384.923293 -384.964373  29.025 -1706.481860 -1717.625165 -1727.701077 -1586.428721
11915    gdb_11916                 OC1CCC2(CC2)C1       4.27543    1.416270    1.215930   1.4188   74.61 -0.2592  0.0742  0.3334  1047.8274  0.178161 -349.004253 -348.996367 -348.995423 -349.037089  30.783 -1888.170816 -1900.997727 -1912.260259 -1755.276960
11916    gdb_11917                 OC1CCC2(CO2)C1       4.44492    1.437870    1.231380   2.7787   67.41 -0.2571  0.0658  0.3229  1001.2533  0.154083 -384.930645 -384.923051 -384.922106 -384.962846  29.210 -1705.647901 -1716.880312 -1726.956224 -1585.470514
11917    gdb_11918                 OC1COC2(CC2)C1       4.57791    1.465910    1.282060   1.1582   67.85 -0.2297  0.0651  0.2947   985.2510  0.154044 -384.923746 -384.916098 -384.915154 -384.956272  29.343 -1701.318716 -1712.517242 -1722.593781 -1581.345270
11918    gdb_11919                CC12CC1(CC2)C#C       3.12178    1.832430    1.476650   0.9181   80.18 -0.2252  0.0404  0.2656   933.8833  0.152671 -310.618945 -310.610904 -310.609960 -310.650813  31.207 -1783.405051 -1794.358220 -1804.434760 -1663.530752
11919    gdb_11920                CC12CC1(CC2)C#N       3.12222    1.854690    1.490690   4.3886   74.22 -0.2616  0.0195  0.2811   907.5452  0.142669 -326.727051 -326.719423 -326.718478 -326.758713  28.921 -1702.638367 -1712.961518 -1722.444434 -1589.012175
11920    gdb_11921                CC12CC1(CN2)C#N       3.24446    1.840220    1.506250   4.4309   70.88 -0.2450  0.0154  0.2604   885.3962  0.131184 -342.764254 -342.756748 -342.755804 -342.795844  28.239 -1577.379413 -1586.889940 -1595.780487 -1470.085415
11921    gdb_11922                CC12CC1(CO2)C#C       3.38415    1.779350    1.494760   0.9789   72.77 -0.2284  0.0320  0.2604   897.5668  0.128458 -346.535479 -346.527669 -346.526725 -346.567229  29.743 -1594.696152 -1604.016543 -1612.907090 -1487.862745
11922    gdb_11923                CC12CC1(CO2)C#N       3.38337    1.801510    1.509920   2.9946   67.14 -0.2580  0.0094  0.2674   870.8081  0.118400 -362.642035 -362.634639 -362.633694 -362.673568  27.476 -1512.956829 -1521.647829 -1529.944753 -1412.364627
11923    gdb_11924                CC12CC1(NC2)C#N       3.15197    1.874530    1.513540   4.0575   70.88 -0.2327  0.0054  0.2380   885.0555  0.131108 -342.756493 -342.748945 -342.748000 -342.788145  28.313 -1572.509316 -1581.993487 -1590.883407 -1465.254223
11924    gdb_11925                CC12CC1(OC2)C#C       3.20074    1.868870    1.517380   2.1709   72.95 -0.2260  0.0162  0.2422   891.5183  0.128400 -346.530302 -346.522495 -346.521551 -346.562079  29.650 -1591.447538 -1600.769811 -1609.660359 -1484.631073
11925    gdb_11926                CC12CC1(OC2)C#N       3.19855    1.892910    1.532410   4.8195   67.10 -0.2557 -0.0068  0.2489   865.7429  0.118230 -362.634806 -362.627388 -362.626444 -362.666375  27.493 -1508.420567 -1517.097761 -1525.395313 -1407.850954
11926    gdb_11927                CC12CCC1(N2)C#C       3.22658    1.841400    1.463440   1.7702   76.42 -0.2375  0.0335  0.2710   919.0573  0.141147 -326.660939 -326.653059 -326.652115 -326.692712  30.345 -1661.152492 -1671.317511 -1680.801054 -1547.595954
11927    gdb_11928                CC12CCC1(N2)C#N       3.22553    1.864250    1.477240   5.0020   70.60 -0.2735  0.0117  0.2851   892.8503  0.131000 -342.767484 -342.759985 -342.759040 -342.799067  28.176 -1579.406268 -1588.921186 -1597.811106 -1472.107876
11928    gdb_11929                CC12CCC1(O2)C#C       3.30195    1.870790    1.456920   1.9120   72.84 -0.2377  0.0217  0.2594   903.2570  0.128203 -346.543049 -346.535225 -346.534281 -346.574793  29.820 -1599.446395 -1608.758001 -1617.648549 -1492.609223
11929    gdb_11930                CC12CCC1(O2)C#N       3.29466    1.897090    1.471650   4.3243   67.12 -0.2704 -0.0010  0.2694   876.9353  0.117961 -362.647375 -362.639922 -362.638977 -362.678930  27.707 -1516.307728 -1524.962959 -1533.259883 -1415.729330
11930    gdb_11931                NC12CC1(NC2)C#N       3.23715    1.872070    1.517340   5.1219   68.01 -0.2277  0.0084  0.2361   862.9417  0.120274 -358.801370 -358.794046 -358.793101 -358.832706  27.945 -1452.065866 -1460.801419 -1469.098343 -1350.989854
11931    gdb_11932                NC12CC1(OC2)C#N       3.28486    1.892720    1.538140   5.7489   64.15 -0.2421 -0.0043  0.2378   842.9963  0.107372 -378.679196 -378.672006 -378.671062 -378.710441  27.130 -1387.671520 -1395.602606 -1403.307162 -1293.275969
11932    gdb_11933                OC12CC1(CC2)C#C       3.27469    1.805140    1.473790   1.1959   73.51 -0.2147  0.0401  0.2548   898.0695  0.128762 -346.540753 -346.532868 -346.531924 -346.572568  30.228 -1598.005634 -1607.278962 -1616.169510 -1491.213015
11933    gdb_11934                OC12CC1(CC2)C#N       3.27880    1.827900    1.488490   4.2714   67.68 -0.2448  0.0189  0.2637   871.2253  0.118902 -362.648614 -362.641226 -362.640282 -362.680096  27.805 -1517.085211 -1525.781231 -1534.078782 -1416.461005
11934    gdb_11935                OC12CC1(NC2)C#C       3.30217    1.835110    1.501960   1.3450   70.11 -0.2091  0.0269  0.2361   872.6828  0.117393 -362.572089 -362.564316 -362.563372 -362.603903  29.466 -1469.065085 -1477.519514 -1485.817065 -1368.649212
11935    gdb_11936                OC12CC1(NC2)C#N       3.32385    1.843720    1.509000   4.1549   64.46 -0.2303  0.0046  0.2349   848.9048  0.107253 -378.677729 -378.670349 -378.669404 -378.709361  27.247 -1386.750964 -1394.562824 -1402.266752 -1292.598259
11936    gdb_11937                OC12CC1(OC2)C#C       3.34750    1.858380    1.524000   2.6465   66.23 -0.2241  0.0151  0.2392   852.0319  0.104586 -382.450458 -382.442873 -382.441929 -382.482062  28.585 -1405.011476 -1412.695324 -1420.399879 -1311.201391
11937    gdb_11938                OC12CC1(OC2)C#N       3.36088    1.872540    1.534680   5.4382   60.55 -0.2509 -0.0085  0.2424   827.6868  0.094274 -398.554583 -398.547294 -398.546350 -398.586239  26.465 -1321.746680 -1328.727090 -1335.838649 -1234.346599
11938    gdb_11939                CC12CC1(CC2)C=O       3.05204    1.976070    1.528460   2.8815   74.10 -0.2401 -0.0224  0.2177   896.8382  0.152913 -347.799962 -347.792046 -347.791102 -347.831890  29.830 -1760.318995 -1771.349975 -1781.426515 -1640.226322
11939    gdb_11940                CC12CC1(CO2)C=O       3.25214    1.919970    1.538550   1.4868   67.12 -0.2446 -0.0298  0.2148   862.8234  0.128773 -383.716102 -383.708424 -383.707480 -383.747964  28.333 -1571.362857 -1580.765452 -1589.656000 -1464.343707
11940    gdb_11941                CC12CC1(OC2)C=O       3.04031    2.037270    1.560920   2.7578   66.79 -0.2445 -0.0348  0.2097   857.5365  0.128659 -383.712234 -383.704527 -383.703583 -383.744129  28.370 -1568.935652 -1578.320049 -1587.210597 -1461.937210
11941    gdb_11942                CC12CCC1(N2)C=O       3.21069    1.780560    1.471280   3.2641   70.62 -0.2450 -0.0268  0.2183   915.5890  0.141510 -363.842716 -363.834943 -363.833999 -363.874654  29.042 -1638.543343 -1648.774877 -1658.258421 -1524.834320
11942    gdb_11943                CC12CCC1(O2)C=O       3.28386    1.801080    1.454120   2.9483   67.27 -0.2558 -0.0381  0.2177   903.1545  0.128384 -383.722902 -383.715142 -383.714197 -383.754882  28.602 -1575.629918 -1584.981057 -1593.870977 -1468.684815
11943    gdb_11944                OC12CC1(CC2)C=O       3.21646    2.103930    1.657550   2.6125   67.05 -0.2290 -0.0244  0.2047   818.8938  0.129523 -383.724104 -383.716671 -383.715727 -383.755610  28.308 -1576.384184 -1585.940519 -1594.831066 -1469.141641
11944    gdb_11945                OC12CC1(NC2)C=O       3.15166    1.995960    1.542130   2.1469   64.81 -0.2150 -0.0282  0.1868   840.1251  0.117721 -399.753392 -399.745829 -399.744885 -399.785127  28.083 -1446.158496 -1454.744075 -1463.041626 -1345.437027
11945    gdb_11946                OC12CC1(OC2)C=O       3.18158    1.997680    1.549200   2.8403   60.81 -0.2356 -0.0342  0.2015   825.4611  0.104892 -419.633207 -419.625754 -419.624810 -419.664875  27.292 -1383.012266 -1390.778317 -1398.482873 -1288.986317
11946    gdb_11947                 CC12CC1(CO)CC2       3.27631    1.592980    1.326380   1.5628   75.96 -0.2434  0.0726  0.3160  1019.0209  0.176430 -348.977033 -348.968436 -348.967492 -349.009895  32.412 -1871.090021 -1883.470774 -1894.733305 -1738.212480
11947    gdb_11948                 CC12CC1(CO)CO2       3.55060    1.542850    1.333860   1.6207   68.19 -0.2317  0.0700  0.3017   983.9370  0.152508 -384.896105 -384.887808 -384.886864 -384.928764  30.866 -1683.973740 -1694.765012 -1704.841552 -1564.083753
11948    gdb_11949                 CC12CC1(CO)OC2       3.50334    1.599150    1.363600   2.2920   68.21 -0.2346  0.0619  0.2965   973.2560  0.152614 -384.895382 -384.887074 -384.886130 -384.928204  30.786 -1683.520051 -1694.304420 -1704.380960 -1563.732348
11949    gdb_11950                 CC12CCC1(CO)N2       3.01543    1.891940    1.431390   1.0361   71.86 -0.2151  0.0562  0.2712   943.5877  0.165228 -365.020297 -365.011866 -365.010922 -365.052810  31.748 -1749.634399 -1761.230138 -1771.899673 -1622.915232
11950    gdb_11951                 CC12CCC1(CO)O2       3.38566    1.673710    1.346880   2.1511   68.14 -0.2495  0.0740  0.3235   971.5730  0.152334 -384.908780 -384.900460 -384.899516 -384.941506  30.990 -1691.927416 -1702.704256 -1712.780795 -1572.079472
11951    gdb_11952                 CCC12CC1(C)CC2       3.23282    1.573070    1.314180   0.3151   82.80 -0.2350  0.0866  0.3217  1072.7199  0.199834 -313.057892 -313.049071 -313.048127 -313.090885  33.729 -2058.163004 -2072.180928 -2084.629451 -1912.252729
11952    gdb_11953                 CCC12CC1(C)CO2       3.44019    1.592510    1.359240   1.6975   75.64 -0.2240  0.0833  0.3073  1023.4828  0.175783 -348.975645 -348.967041 -348.966097 -349.008523  32.256 -1870.219038 -1882.595398 -1893.857930 -1737.351538
11953    gdb_11954                 CCC12CC1(C)OC2       3.50279    1.536280    1.327380   1.7906   75.40 -0.2237  0.0792  0.3029  1036.3312  0.175686 -348.975313 -348.966701 -348.965757 -349.008265  32.289 -1870.010705 -1882.382045 -1893.644577 -1737.189641
11954    gdb_11955                 CCC12CC1(O)CC2       3.30705    1.593140    1.333590   1.0310   75.47 -0.2383  0.0814  0.3198  1023.4306  0.176275 -348.981054 -348.972513 -348.971569 -349.013825  32.547 -1873.613235 -1886.029128 -1897.291659 -1740.678591
11955    gdb_11956                 CCC12CC1(O)CO2       3.52717    1.606890    1.373100   1.9584   68.50 -0.2261  0.0730  0.2990   976.0133  0.152145 -384.896940 -384.888632 -384.887688 -384.929604  31.083 -1684.497710 -1695.282079 -1705.358619 -1564.610860
11956    gdb_11957                 CCC12CCC1(C)O2       3.35675    1.647930    1.331340   1.7660   75.55 -0.2369  0.0873  0.3243  1026.7142  0.175449 -348.988411 -348.979739 -348.978795 -349.021346  32.529 -1878.229818 -1890.563508 -1901.826039 -1745.398086
11957    gdb_11958                 COC12CC1(C)CC2       3.26064    1.715740    1.407940   0.7573   76.07 -0.2384  0.0964  0.3349   992.8107  0.175896 -348.971628 -348.963039 -348.962095 -349.004422  32.171 -1867.698335 -1880.084107 -1891.346639 -1734.778123
11958    gdb_11959                 COC12CC1(C)OC2       3.53436    1.669300    1.419460   1.8740   68.83 -0.2276  0.0787  0.3063   957.7467  0.151657 -384.886863 -384.878464 -384.877520 -384.919608  30.778 -1678.174302 -1688.901568 -1698.978107 -1558.338280
11959    gdb_11960                 COC12CC1(O)CC2       3.44788    1.686010    1.401480   1.8362   68.73 -0.2227  0.0781  0.3007   954.2446  0.151976 -384.891617 -384.883145 -384.882201 -384.924464  31.175 -1681.157479 -1691.838938 -1701.915477 -1561.385464
11960    gdb_11961                 OCC12CC1(O)CC2       3.34940    1.616170    1.347350   0.7660   68.63 -0.2452  0.0705  0.3156   969.3151  0.152810 -384.900354 -384.892007 -384.891063 -384.933061  31.268 -1686.640026 -1697.399922 -1707.476462 -1566.780159
11961    gdb_11962                 OCC12CC1(O)CO2       3.58753    1.612800    1.375040   2.4721   61.16 -0.2356  0.0599  0.2955   926.7851  0.128939 -420.816547 -420.808523 -420.807579 -420.849175  29.629 -1497.717146 -1506.901995 -1515.792543 -1390.922644
11962    gdb_11963                 CC1(CCC12CC2)C       2.67558    1.906240    1.683920   0.1259   81.65 -0.2607  0.0851  0.3458   954.6655  0.199449 -313.055637 -313.047005 -313.046060 -313.088078  34.049 -2056.747971 -2070.884494 -2083.332390 -1910.491311
11963    gdb_11964                 CC1(C)CCC11CO1       2.72653    1.958550    1.713020   1.7049   74.40 -0.2535  0.0821  0.3356   911.5350  0.175478 -348.982988 -348.974546 -348.973602 -349.015328  32.460 -1874.826837 -1887.304854 -1898.567385 -1741.621737
11964    gdb_11965                 CC1(COC12CC2)C       2.79694    1.906830    1.728940   1.7032   74.52 -0.2235  0.0799  0.3034   914.4775  0.175350 -348.978148 -348.969638 -348.968694 -349.011003  32.544 -1871.789694 -1884.225039 -1895.487571 -1738.907760
11965    gdb_11966               CC1(C2(CC2)CO1)C       2.82843    1.887650    1.721350   1.6414   74.47 -0.2378  0.0822  0.3200   915.3005  0.175397 -348.982038 -348.973552 -348.972608 -349.014478  32.552 -1874.230704 -1886.681110 -1897.943641 -1741.088354
11966    gdb_11967                 CC1(C)OCC11CN1       2.85565    1.919150    1.737840   1.9640   70.89 -0.2423  0.0665  0.3088   890.6122  0.164186 -365.023666 -365.015324 -365.014380 -365.056018  31.652 -1751.748477 -1763.400064 -1774.069599 -1624.928280
11967    gdb_11968                 CC1(C)OCC11CO1       2.89022    1.935800    1.747170   1.6694   67.37 -0.2496  0.0803  0.3299   873.1768  0.151351 -384.907018 -384.898721 -384.897777 -384.939408  30.955 -1690.821745 -1701.613018 -1711.689557 -1570.762959
11968    gdb_11969                 CC1(O)CCC11CC1       2.74453    1.974370    1.714400   1.3553   75.02 -0.2482  0.0750  0.3232   906.3133  0.175827 -348.985069 -348.976664 -348.975720 -349.017202  32.940 -1876.132683 -1888.633918 -1899.896449 -1742.797688
11969    gdb_11970                 CC1(O)CCC11CN1       2.77332    2.023720    1.734390   2.8023   71.38 -0.2336  0.0654  0.2990   879.9091  0.164661 -365.028040 -365.019742 -365.018798 -365.060169  32.021 -1754.493201 -1766.172399 -1776.841934 -1627.533070
11970    gdb_11971                 CC1(O)CCC11CO1       2.82277    2.005430    1.721920   3.0249   67.72 -0.2548  0.0655  0.3203   869.9503  0.151755 -384.906303 -384.898143 -384.897199 -384.938336  31.307 -1690.373077 -1701.250318 -1711.326857 -1570.090269
11971    gdb_11972                 CC1(O)COC11CC1       2.87066    1.971660    1.751190   2.4142   67.89 -0.2267  0.0665  0.2931   868.0129  0.151644 -384.904857 -384.896617 -384.895673 -384.937060  31.460 -1689.465699 -1700.292739 -1710.369278 -1569.289567
11972    gdb_11973                CC1(C)C2CC2C1=O       2.62234    2.233740    1.735440   3.0902   71.94 -0.2330 -0.0078  0.2251   862.0264  0.152710 -347.803586 -347.795605 -347.794661 -347.835362  30.488 -1762.593087 -1773.583280 -1783.659820 -1642.405034
11973    gdb_11974                CC1(C)C2CN2C1=O       2.72417    2.219990    1.792010   3.7974   67.72 -0.2410 -0.0095  0.2315   835.8424  0.141157 -363.849634 -363.841778 -363.840833 -363.881321  29.574 -1642.884450 -1653.063901 -1662.546817 -1529.017922
11974    gdb_11975                CC1(C)C2NC2C1=O       2.63096    2.278510    1.751920   3.5842   68.53 -0.2326 -0.0167  0.2159   840.3028  0.140987 -363.837385 -363.829485 -363.828541 -363.869122  29.851 -1635.198093 -1645.349933 -1654.833477 -1521.362940
11975    gdb_11976                CC1(C)C2OC2C1=O       2.64687    2.299610    1.767080   2.7793   64.48 -0.2398 -0.0288  0.2110   821.5632  0.128139 -383.718579 -383.710743 -383.709799 -383.750341  29.127 -1572.917197 -1582.220645 -1591.111193 -1465.835296
11976    gdb_11977                CC1(C)N2CC2C1=O       2.59323    2.366570    1.774990   1.9837   68.69 -0.2389 -0.0213  0.2176   832.7487  0.140797 -363.841656 -363.833764 -363.832820 -363.873420  29.721 -1637.878184 -1648.035044 -1657.518588 -1524.059974
11977    gdb_11978                CC1(O)C2CC2C1=O       2.68595    2.311970    1.743550   2.4149   65.01 -0.2350 -0.0150  0.2200   819.2511  0.128945 -383.728788 -383.721033 -383.720089 -383.760439  29.361 -1579.323436 -1588.677713 -1597.568261 -1472.171882
11978    gdb_11979                CC1(O)C2CN2C1=N       2.75660    2.291510    1.791100   1.9213   65.76 -0.2466  0.0001  0.2467   810.8014  0.129599 -379.875932 -379.868191 -379.867247 -379.907483  29.349 -1510.782511 -1520.144945 -1529.035493 -1403.208015
11979    gdb_11980                CC1(O)C2CN2C1=O       2.77098    2.295220    1.797920   3.3562   60.83 -0.2403 -0.0187  0.2216   794.7386  0.117277 -399.772219 -399.764568 -399.763624 -399.803763  28.528 -1457.972608 -1466.502966 -1474.800517 -1357.131285
11980    gdb_11981                CC1(O)C2NC2C1=O       2.68639    2.358220    1.764080   2.4571   61.55 -0.2362 -0.0235  0.2126   797.5284  0.117200 -399.761991 -399.754306 -399.753361 -399.793618  28.743 -1451.554446 -1460.063468 -1468.360392 -1350.765206
11981    gdb_11982                CC1(O)C2OC2C1=O       2.69473    2.380170    1.784490   1.4187   57.64 -0.2422 -0.0350  0.2073   778.7019  0.104440 -419.642631 -419.635046 -419.634102 -419.674209  27.958 -1388.925911 -1396.609131 -1404.313686 -1294.843486
11982    gdb_11983               CC1(C)C(O)C2CN12       2.60828    2.196030    1.818710   1.8180   70.85 -0.2319  0.0657  0.2975   860.0229  0.164085 -365.019369 -365.010976 -365.010031 -365.051401  32.251 -1749.052071 -1760.671655 -1771.340563 -1622.031071
11983    gdb_11984                 CC1(C)C2CC2C1O       2.61268    2.095510    1.751980   1.3100   74.18 -0.2454  0.0708  0.3162   893.2256  0.176126 -348.979563 -348.971192 -348.970248 -349.011446  32.868 -1872.677619 -1885.200188 -1896.462720 -1739.185747
11984    gdb_11985                 CC1(C)C2NC2C1O       2.69556    2.103350    1.794300   2.6039   70.56 -0.2362  0.0773  0.3136   865.6191  0.165130 -365.022491 -365.014446 -365.013502 -365.054134  31.653 -1751.011154 -1762.849111 -1773.518647 -1623.746053
11985    gdb_11986                 CC1(C)C2OC2C1O       2.70827    2.121610    1.806550   1.8629   66.60 -0.2472  0.0764  0.3236   848.0408  0.152162 -384.904654 -384.896608 -384.895664 -384.936400  31.072 -1689.338314 -1700.287091 -1710.363631 -1568.875411
11986    gdb_11987                 CC1(O)C2CC2C1O       2.65160    2.137310    1.770170   1.3948   67.08 -0.2474  0.0727  0.3202   850.7428  0.152425 -384.907160 -384.899012 -384.898068 -384.938893  31.767 -1690.910852 -1701.795623 -1711.872162 -1570.439791
11987    gdb_11988                 CC1(O)C2NC2C1O       2.74169    2.142790    1.813460   3.1583   63.43 -0.2378  0.0689  0.3067   823.1843  0.141353 -400.948640 -400.940818 -400.939874 -400.980133  30.568 -1568.335754 -1578.535913 -1588.019456 -1454.091465
11988    gdb_11989                 CC1(O)C2OC2C1O       2.74877    2.166130    1.816470   0.8328   59.51 -0.2417  0.0666  0.3083   806.5434  0.128334 -420.830623 -420.822794 -420.821849 -420.862212  30.016 -1506.549963 -1515.857176 -1524.747096 -1399.103479
11989    gdb_11990                 CC1C2CC2C1(C)C       2.49332    2.075270    1.704770   0.2207   81.19 -0.2490  0.0859  0.3349   944.9391  0.199704 -313.052029 -313.043459 -313.042514 -313.083995  34.104 -2054.483919 -2068.659347 -2081.107243 -1907.929192
11990    gdb_11991                 CC1C2CC2C1(C)O       2.53827    2.116580    1.712840   1.1730   74.09 -0.2411  0.0738  0.3150   903.0004  0.175642 -348.979692 -348.971266 -348.970322 -349.011602  33.167 -1872.758567 -1885.246624 -1896.509156 -1739.283638
11991    gdb_11992                 CC1C2NC2C1(C)O       2.59787    2.135270    1.746910   0.5985   70.82 -0.2281  0.0761  0.3042   876.9725  0.164389 -365.019658 -365.011396 -365.010451 -365.051443  32.325 -1749.233421 -1760.935209 -1771.604117 -1622.057427
11992    gdb_11993                 CC1C2OC2C1(C)C       2.58559    2.105990    1.754240   1.7554   73.91 -0.2483  0.0886  0.3369   899.2715  0.175203 -348.977002 -348.968533 -348.967589 -349.009061  32.728 -1871.070568 -1883.531642 -1894.794173 -1737.689138
11993    gdb_11994                 CC1C2OC2C1(C)O       2.63218    2.148700    1.764240   1.8210   66.82 -0.2516  0.0688  0.3204   857.2805  0.151424 -384.903348 -384.895096 -384.894152 -384.935237  31.666 -1688.518787 -1699.338298 -1709.414837 -1568.145619
11994    gdb_11995                 CC1N2CC2C1(C)C       2.61951    2.059250    1.730610   1.6051   77.45 -0.2248  0.0809  0.3056   919.9590  0.187865 -329.090626 -329.082084 -329.081140 -329.122649  33.382 -1930.099712 -1943.403531 -1955.259058 -1789.958127
11995    gdb_11996                 CC1N2CC2C1(C)O       2.67089    2.099300    1.738650   2.5697   70.40 -0.2239  0.0673  0.2912   878.0115  0.164100 -365.016922 -365.008637 -365.007693 -365.048713  32.284 -1747.516556 -1759.203911 -1769.873447 -1620.344327
11996    gdb_11997                CC1(C)C=CC2CC12       3.20863    1.977990    1.748690   0.1954   79.37 -0.2254  0.0236  0.2490   882.1765  0.177650 -311.873696 -311.866065 -311.865121 -311.904778  31.014 -1942.920976 -1955.908530 -1967.171062 -1809.182493
11997    gdb_11998                CC1(C)C=CC2NC12       3.24415    2.016790    1.773320   1.4521   75.85 -0.2300  0.0162  0.2461   858.0025  0.166225 -327.913116 -327.905600 -327.904656 -327.944148  30.208 -1819.053210 -1831.223747 -1841.893282 -1691.660725
11998    gdb_11999                CC1(C)C=CC2OC12       3.28313    2.036460    1.795580   1.8054   71.64 -0.2447  0.0021  0.2468   837.3811  0.153415 -347.797052 -347.789592 -347.788648 -347.828104  29.502 -1758.492944 -1769.810068 -1779.886608 -1637.850573
11999    gdb_12000                CC1(O)C=CC2CC12       3.30379    2.009950    1.771550   1.1429   72.34 -0.2328  0.0128  0.2455   838.8866  0.153685 -347.800444 -347.792920 -347.791976 -347.831525  30.055 -1760.621454 -1771.898418 -1781.974958 -1639.997282
12000    gdb_12001                CC1(O)C=CC2NC12       3.33461    2.049890    1.797660   0.3676   68.74 -0.2352  0.0065  0.2417   814.7537  0.142229 -363.839405 -363.831976 -363.831032 -363.870471  29.280 -1636.465661 -1646.913058 -1656.396602 -1522.209450
12001    gdb_12002                CC1(O)C=CC2OC12       3.37277    2.071020    1.820680   1.8866   64.52 -0.2485 -0.0075  0.2409   794.2784  0.129457 -383.721976 -383.714630 -383.713685 -383.753023  28.544 -1575.048845 -1584.659773 -1593.549693 -1467.518275
12002    gdb_12003                 CC1(C)CCC2CC12       3.00198    1.943520    1.686490   0.1574   80.50 -0.2611  0.0825  0.3436   926.8605  0.201559 -313.083388 -313.075451 -313.074507 -313.114742  32.457 -2074.161974 -2088.734615 -2101.183139 -1927.223211
12003    gdb_12004                 CC1(C)CCC2OC12       3.10255    1.981550    1.727320   1.7780   73.30 -0.2542  0.0838  0.3380   883.2429  0.177401 -349.011613 -349.003832 -349.002888 -349.042983  30.929 -1892.789282 -1905.682082 -1916.944614 -1758.975498
12004    gdb_12005                 CC1(C)CCN2CC12       3.12214    1.951810    1.715060   1.5086   76.86 -0.2261  0.0786  0.3047   900.9191  0.189789 -329.119610 -329.111764 -329.110819 -329.150958  31.593 -1948.287433 -1962.027998 -1973.882898 -1807.722280
12005    gdb_12006                 CC1(C)COC2CC12       3.11900    1.985720    1.736010   1.4087   73.19 -0.2267  0.0838  0.3105   880.1328  0.177339 -348.998873 -348.991103 -348.990159 -349.030208  31.033 -1884.794818 -1897.694520 -1908.957052 -1750.959070
12006    gdb_12007                 CC1(C)OCC2CC12       3.14223    2.032460    1.776560   1.4378   73.85 -0.2442  0.0850  0.3292   871.1684  0.177373 -349.010217 -349.002479 -349.001535 -349.041463  31.014 -1891.913280 -1904.833062 -1916.095594 -1758.021684
12007    gdb_12008                 CC1(C)OCC2NC12       3.17699    2.052060    1.793440   2.7173   70.77 -0.2365  0.0745  0.3110   851.2706  0.165733 -365.049694 -365.041986 -365.041042 -365.081055  30.309 -1768.081281 -1780.130709 -1790.800244 -1640.639223
12008    gdb_12009                 CC1(C)OCC2OC12       3.21916    2.066210    1.812170   2.1403   66.86 -0.2510  0.0868  0.3378   831.9533  0.152815 -384.933448 -384.925779 -384.924835 -384.964883  29.600 -1707.406808 -1718.592156 -1728.668696 -1586.748750
12009    gdb_12010                 CC1(O)CCC2CC12       3.10622    1.981040    1.713200   1.2074   73.61 -0.2583  0.0729  0.3312   881.9664  0.177890 -349.011971 -349.004251 -349.003307 -349.043189  31.339 -1893.013930 -1905.945008 -1917.207540 -1759.104765
12010    gdb_12011                 CC1(O)CCC2NC12       3.16176    2.007830    1.739360   0.2408   70.25 -0.2345  0.0772  0.3117   857.6669  0.166418 -365.055121 -365.047452 -365.046508 -365.086387  30.630 -1771.486772 -1783.560673 -1794.230209 -1643.985101
12011    gdb_12012                 CC1(O)CCC2OC12       3.20908    2.017450    1.756860   1.7617   66.37 -0.2564  0.0702  0.3266   838.6912  0.153444 -384.939113 -384.931456 -384.930511 -384.970481  29.963 -1710.961647 -1722.154525 -1732.230437 -1590.261546
12012    gdb_12013                 CC1(O)CCN2CC12       3.23172    1.987360    1.741410   2.7482   70.01 -0.2287  0.0659  0.2946   856.7408  0.166220 -365.047130 -365.039553 -365.038609 -365.078263  30.411 -1766.472348 -1778.603979 -1789.273515 -1638.887218
12013    gdb_12014                 CC1(O)COC2CC12       3.23182    2.004090    1.756790   1.9428   66.31 -0.2280  0.0668  0.2948   838.9731  0.153538 -384.925007 -384.917448 -384.916503 -384.956199  29.944 -1702.110005 -1713.364379 -1723.440291 -1581.299462
12014    gdb_12015                 CC1(C)CC1C1CC1       3.74174    1.229400    1.175320   0.1161   83.30 -0.2401  0.0897  0.3298  1178.1239  0.199274 -313.051940 -313.042895 -313.041951 -313.085521  34.516 -2054.428070 -2068.305432 -2080.753956 -1908.886771
12015    gdb_12016                 CC1(C)CC1C1CO1       4.26639    1.373270    1.238380   1.5876   75.59 -0.2560  0.0871  0.3431  1065.7689  0.175724 -348.976504 -348.967892 -348.966948 -349.009233  32.510 -1870.758069 -1883.129409 -1894.391940 -1737.797069
12016    gdb_12017                 CC1(C)CC1N1CC1       3.86354    1.308110    1.246940   1.0170   80.62 -0.2304  0.0914  0.3218  1112.7010  0.187468 -329.087820 -329.079027 -329.078083 -329.120803  33.461 -1928.338922 -1941.485236 -1953.340763 -1788.799746
12017    gdb_12018                 CC1(CN1C2CC2)C       3.75256    1.330240    1.273100   1.1335   80.27 -0.2221  0.0869  0.3090  1103.7353  0.187227 -329.089652 -329.080797 -329.079852 -329.122761  33.739 -1929.488519 -1942.595927 -1954.450827 -1790.028408
12018    gdb_12019                 CC1(C)NC1C1CN1       4.37089    1.377170    1.235630   2.8519   75.51 -0.2308  0.0702  0.3010  1064.4645  0.177488 -345.140788 -345.132269 -345.131325 -345.173367  32.270 -1812.972647 -1825.401718 -1836.664250 -1679.557331
12019    gdb_12020                 CC1(C)NC1C1CO1       4.05090    1.228350    1.172340   2.7179   72.38 -0.2420  0.0724  0.3144  1118.6554  0.163983 -365.019367 -365.010699 -365.009755 -365.052663  31.962 -1749.050816 -1760.497835 -1771.167370 -1622.822988
12020    gdb_12021                 CC1(C)OC1C1CC1       4.12481    1.213030    1.164540   1.8177   76.21 -0.2508  0.0898  0.3406  1153.1116  0.174995 -348.983800 -348.974888 -348.973944 -349.017294  33.122 -1875.336374 -1887.519462 -1898.781993 -1742.855419
12021    gdb_12022                 CC1(C)OC1C1CN1       4.49494    1.401760    1.249800   1.9741   71.70 -0.2426  0.0894  0.3319  1040.6191  0.164553 -365.025191 -365.016699 -365.015755 -365.057803  31.682 -1752.705428 -1764.262889 -1774.932424 -1626.048384
12022    gdb_12023                 CC1(C)OC1C1CO1       4.42132    1.442870    1.275900   1.9370   68.62 -0.2606  0.0773  0.3380  1011.4188  0.151472 -384.904555 -384.896126 -384.895182 -384.937250  31.023 -1689.276191 -1699.984632 -1710.061171 -1569.408794
12023    gdb_12024                 CC1(O)CC1C1CC1       3.85127    1.242450    1.181110   1.3308   76.15 -0.2446  0.0779  0.3225  1129.5769  0.175566 -348.976734 -348.967993 -348.967049 -349.009895  33.393 -1870.902396 -1883.192787 -1894.455319 -1738.212480
12024    gdb_12025                 CC1(O)CC1C1CO1       4.34428    1.392850    1.255280   0.8038   68.24 -0.2490  0.0790  0.3280  1011.8050  0.151962 -384.901565 -384.893235 -384.892291 -384.934026  31.408 -1687.399939 -1698.170503 -1708.247043 -1567.385705
12025    gdb_12026                 CC1(O)CC1N1CC1       3.96710    1.324740    1.255900   0.5363   73.35 -0.2311  0.0813  0.3123  1063.3880  0.163736 -365.012404 -365.003867 -365.002922 -365.045191  32.377 -1744.681470 -1756.210693 -1766.879601 -1618.134240
12026    gdb_12027                CC1(CC2CC12)C#C       3.68386    1.714680    1.509540   0.5972   77.32 -0.2480  0.0561  0.3042   916.4991  0.152718 -310.606850 -310.599017 -310.598073 -310.638366  30.913 -1775.815329 -1786.899021 -1796.975560 -1655.720147
12027    gdb_12028                CC1(CC2CC12)C#N       3.68979    1.734430    1.524200   3.9990   71.86 -0.2762  0.0374  0.3135   890.5879  0.142546 -326.715846 -326.708366 -326.707422 -326.747215  28.761 -1695.607129 -1706.023151 -1715.506695 -1581.797077
12028    gdb_12029                CC1(CC2CN12)C#C       3.76615    1.770650    1.563080   1.7884   73.89 -0.2354  0.0420  0.2774   882.0598  0.140906 -326.642930 -326.635231 -326.634287 -326.674327  30.100 -1649.851683 -1660.130280 -1669.613824 -1536.059201
12029    gdb_12030                CC1(CC2CN12)C#N       3.77172    1.791550    1.578770   4.8393   68.43 -0.2559  0.0220  0.2779   856.5857  0.130623 -342.750389 -342.743028 -342.742083 -342.781642  28.029 -1568.679001 -1578.280516 -1587.170436 -1461.173532
12030    gdb_12031                CC1(CC2NC12)C#C       3.76627    1.725980    1.523250   1.4435   73.98 -0.2338  0.0533  0.2870   892.8378  0.141283 -326.646656 -326.638962 -326.638018 -326.678082  30.147 -1652.189781 -1662.471516 -1671.955060 -1538.415497
12031    gdb_12032                CC1(CC2NC12)C#N       3.77153    1.746140    1.538420   3.5958   68.59 -0.2510  0.0339  0.2849   866.8676  0.131118 -342.755254 -342.747930 -342.746985 -342.786503  27.987 -1571.731832 -1581.356565 -1590.246485 -1464.223853
12032    gdb_12033                CC1(CC2OC12)C#C       3.80390    1.736120    1.532740   1.2780   69.99 -0.2529  0.0448  0.2977   873.3228  0.128451 -346.530745 -346.523128 -346.522184 -346.562174  29.408 -1591.725524 -1601.167025 -1610.057572 -1484.690687
12033    gdb_12034                CC1(CC2OC12)C#N       3.81621    1.753860    1.546470   2.5511   64.71 -0.2779  0.0244  0.3024   847.9982  0.118242 -362.638281 -362.631029 -362.630085 -362.669531  27.275 -1510.601161 -1519.382522 -1527.680073 -1409.831373
12034    gdb_12035                CC1(CN2CC12)C#N       3.80408    1.752110    1.522530   4.2687   68.24 -0.2551  0.0277  0.2828   870.5603  0.130954 -342.750298 -342.742965 -342.742021 -342.781579  27.796 -1568.621898 -1578.240983 -1587.131531 -1461.133999
12035    gdb_12036                CC1(NC2CC12)C#N       3.75560    1.793650    1.554440   3.0820   68.64 -0.2368  0.0195  0.2563   861.6485  0.130856 -342.749946 -342.742583 -342.741639 -342.781196  28.246 -1568.401015 -1578.001275 -1586.891822 -1460.893663
12036    gdb_12037                CC1(OC2CC12)C#C       3.88724    1.783610    1.555890   1.6527   70.18 -0.2409  0.0288  0.2697   867.7041  0.128262 -346.523989 -346.516391 -346.515447 -346.555345  29.512 -1587.486073 -1596.939496 -1605.830044 -1480.405428
12037    gdb_12038                CC1(OC2CC12)C#N       3.88660    1.807080    1.571290   4.1306   64.85 -0.2640  0.0088  0.2729   842.3993  0.117944 -362.630264 -362.623008 -362.622064 -362.661459  27.460 -1505.570421 -1514.349272 -1522.646823 -1404.766120
12038    gdb_12039                NC1(CC2CC12)C#N       3.85499    1.721940    1.540620   2.9298   68.75 -0.2657  0.0283  0.2940   867.6635  0.131675 -342.761235 -342.753870 -342.752926 -342.792545  28.267 -1575.484964 -1585.083969 -1593.974516 -1468.015262
12039    gdb_12040                NC1(CC2NC12)C#N       3.91824    1.746260    1.558060   4.2654   65.12 -0.2468  0.0220  0.2688   842.3476  0.120264 -358.799296 -358.792173 -358.791229 -358.830349  27.427 -1450.764412 -1459.626095 -1467.923646 -1349.510815
12040    gdb_12041                NC1(CC2OC12)C#N       3.96158    1.754470    1.565800   2.8262   61.31 -0.2572  0.0131  0.2703   823.9090  0.107353 -378.681403 -378.674344 -378.673399 -378.712465  26.743 -1389.056432 -1397.069722 -1404.773650 -1294.546047
12041    gdb_12042                NC1(CN2CC12)C#N       3.97845    1.737620    1.537250   3.3107   65.23 -0.2520  0.0159  0.2679   848.1231  0.119967 -358.795299 -358.788053 -358.787109 -358.826552  27.356 -1448.256259 -1457.040757 -1465.338309 -1347.128164
12042    gdb_12043                OC1(CC2CC12)C#C       3.96481    1.709540    1.531210   1.1470   70.44 -0.2520  0.0339  0.2860   875.0489  0.129024 -346.533467 -346.525863 -346.524919 -346.564885  29.672 -1593.433604 -1602.883262 -1611.773809 -1486.391863
12043    gdb_12044                OC1(CC2CC12)C#N       3.95608    1.730230    1.547130   3.2632   65.11 -0.2799  0.0139  0.2938   849.3960  0.118801 -362.640116 -362.632902 -362.631958 -362.671326  27.532 -1511.752640 -1520.557846 -1528.855397 -1410.957752
12044    gdb_12045                OC1(CC2NC12)C#C       3.96673    1.734750    1.543450   2.2315   66.98 -0.2337  0.0299  0.2636   853.0498  0.117401 -362.568125 -362.560604 -362.559660 -362.599509  28.990 -1466.577639 -1475.190200 -1483.487752 -1365.891938
12045    gdb_12046                OC1(CC2NC12)C#N       4.07794    1.746730    1.568470   5.1273   61.40 -0.2653  0.0145  0.2797   822.9829  0.107663 -378.679557 -378.672708 -378.671764 -378.710420  26.330 -1387.898051 -1396.043118 -1403.747673 -1293.262791
12046    gdb_12047                OC1(CC2OC12)C#C       4.00495    1.745070    1.553680   2.8701   63.06 -0.2514  0.0212  0.2726   833.7265  0.104564 -382.451861 -382.444417 -382.443472 -382.483251  28.250 -1405.891871 -1413.664198 -1421.368126 -1311.947499
12047    gdb_12048                OC1(CC2OC12)C#N       3.99853    1.766770    1.570060   2.2029   57.90 -0.2778  0.0001  0.2779   808.4068  0.094226 -398.556971 -398.549907 -398.548962 -398.588140  26.182 -1323.245171 -1330.366771 -1337.477703 -1235.539493
12048    gdb_12049                OC1(CN2CC12)C#C       4.06470    1.722160    1.535780   1.8295   66.81 -0.2436  0.0216  0.2652   854.7735  0.117493 -362.569342 -362.561913 -362.560969 -362.600637  28.634 -1467.341318 -1476.011610 -1484.309161 -1366.599768
12049    gdb_12050                OC1(CN2CC12)C#N       4.09108    1.745060    1.544260   3.1053   61.70 -0.2602  0.0008  0.2610   829.7650  0.107033 -378.673937 -378.666836 -378.665892 -378.705083  26.654 -1384.371450 -1392.358385 -1400.062940 -1289.913775
12050    gdb_12051                CC1(CC2CC12)C=O       3.37867    1.840070    1.527520   2.4068   71.84 -0.2493 -0.0211  0.2281   896.0922  0.152874 -347.786636 -347.778889 -347.777945 -347.818528  29.529 -1751.956810 -1763.093840 -1773.170379 -1631.841547
12051    gdb_12052                CC1(CC2CN12)C=O       3.57649    1.843010    1.568020   2.7527   68.09 -0.2437 -0.0247  0.2190   866.9394  0.141140 -363.825030 -363.817390 -363.816446 -363.856889  28.758 -1627.445219 -1637.760212 -1647.243755 -1513.686622
12052    gdb_12053                CC1(CC2NC12)C=O       3.45441    1.849080    1.537700   2.0808   68.48 -0.2392 -0.0252  0.2141   873.2631  0.141450 -363.825639 -363.818033 -363.817089 -363.857435  28.759 -1627.827372 -1638.163700 -1647.647244 -1514.029242
12053    gdb_12054                CC1(CC2OC12)C=O       3.47219    1.866450    1.547180   0.9217   64.50 -0.2560 -0.0332  0.2228   853.5500  0.128603 -383.709027 -383.701493 -383.700549 -383.740822  28.070 -1566.923231 -1576.416187 -1585.306735 -1459.862038
12054    gdb_12055                CC1(CN2CC12)C=O       3.49589    1.844080    1.525210   3.4592   68.04 -0.2417 -0.0296  0.2121   877.7258  0.141235 -363.821461 -363.813816 -363.812872 -363.853410  28.603 -1625.205639 -1635.517495 -1645.001038 -1511.503519
12055    gdb_12056                CC1(OC2CC12)C=O       4.13691    1.666350    1.531720   2.6912   64.65 -0.2406 -0.0323  0.2082   871.2664  0.128279 -383.705349 -383.697718 -383.696773 -383.737406  28.358 -1564.615253 -1574.047341 -1582.937261 -1457.718467
12056    gdb_12057                OC1(CC2CC12)C=O       4.41481    1.606470    1.493310   2.5079   65.31 -0.2662 -0.0359  0.2303   878.1480  0.129782 -383.719582 -383.712352 -383.711408 -383.750969  27.789 -1573.546588 -1583.230307 -1592.120855 -1466.229372
12057    gdb_12058                OC1(CC2NC12)C=O       3.61533    1.892840    1.579690   2.9504   61.15 -0.2507 -0.0314  0.2193   823.7364  0.118164 -399.755561 -399.748412 -399.747468 -399.786933  27.141 -1447.519563 -1456.364930 -1464.662482 -1346.570308
12058    gdb_12059                OC1(CC2OC12)C=O       4.55055    1.618860    1.503790   2.9867   58.30 -0.2579 -0.0471  0.2108   839.5593  0.105343 -419.636223 -419.629225 -419.628281 -419.667422  26.350 -1384.904833 -1392.956401 -1400.660956 -1290.584583
12059    gdb_12060                OC1(CN2CC12)C=O       4.59329    1.612990    1.490940   0.8581   61.78 -0.2563 -0.0449  0.2115   858.5176  0.118227 -399.755077 -399.748021 -399.747077 -399.786312  26.787 -1447.215849 -1456.119574 -1464.417126 -1346.180625
12060    gdb_12061                 CC1(CO)CC2CC12       3.87654    1.559700    1.412820   1.5284   74.36 -0.2507  0.0747  0.3255   971.8108  0.176603 -348.971849 -348.963545 -348.962601 -349.003988  32.138 -1867.837014 -1880.401627 -1891.664159 -1734.505785
12061    gdb_12062                 CC1(CO)CC2CN12       3.93682    1.617500    1.462760   0.6568   70.71 -0.2296  0.0716  0.3011   934.1636  0.164997 -365.012368 -365.004212 -365.003268 -365.044378  31.306 -1744.658880 -1756.427184 -1767.096719 -1617.624076
12062    gdb_12063                 CC1(CO)CC2NC12       3.93902    1.572200    1.423630   2.8064   71.13 -0.2255  0.0736  0.2990   947.9184  0.165207 -365.010551 -365.002383 -365.001439 -365.042610  31.361 -1743.518696 -1755.279470 -1765.949005 -1616.514640
12063    gdb_12064                 CC1(CO)CC2OC12       3.98001    1.576770    1.429070   2.7965   67.06 -0.2505  0.0683  0.3187   928.5681  0.152356 -384.894491 -384.886399 -384.885455 -384.926557  30.647 -1682.960940 -1693.880852 -1703.957391 -1562.698840
12064    gdb_12065                 CC1(CO)CN2CC12       3.96235    1.577170    1.420770   1.7939   70.57 -0.2292  0.0685  0.2977   949.2700  0.165151 -365.008823 -365.000657 -364.999713 -365.040913  31.143 -1742.434361 -1754.196389 -1764.865925 -1615.449757
12065    gdb_12066                 CC1(CO)OC2CC12       3.96717    1.672640    1.498970   2.3566   66.98 -0.2392  0.0751  0.3143   905.9520  0.152905 -384.896855 -384.889057 -384.888113 -384.928529  30.279 -1684.444372 -1695.548771 -1705.625310 -1563.936288
12066    gdb_12067                 CCC1(C)CC2CC12       3.36858    1.599350    1.434540   0.2004   81.26 -0.2483  0.0875  0.3358  1018.4693  0.200245 -313.049048 -313.040629 -313.039685 -313.081278  33.298 -2052.613314 -2066.883497 -2079.332020 -1906.224250
12067    gdb_12068                 CCC1(C)CC2NC12       3.35795    1.636610    1.457190   1.5581   78.04 -0.2243  0.0881  0.3124   991.4783  0.188704 -329.088826 -329.080495 -329.079551 -329.121024  32.607 -1928.970196 -1942.406419 -1954.261946 -1788.938425
12068    gdb_12069                 CCC1(C)CC2OC12       3.37023    1.652420    1.467780   1.7589   73.91 -0.2488  0.0838  0.3327   970.7398  0.175852 -348.973161 -348.964892 -348.963947 -349.005374  31.910 -1868.660306 -1881.246882 -1892.508786 -1735.375512
12069    gdb_12070                 CCC1(C)CN2CC12       3.46697    1.607670    1.434090   1.6966   77.37 -0.2280  0.0803  0.3083   997.5730  0.188709 -329.086108 -329.077803 -329.076859 -329.118364  32.336 -1927.264627 -1940.717165 -1952.572692 -1787.269251
12070    gdb_12071                 CCC1(C)OC2CC12       3.43500    1.717440    1.511860   1.5178   74.23 -0.2309  0.0864  0.3174   955.3221  0.175809 -348.972200 -348.963937 -348.962992 -349.004421  32.055 -1868.057270 -1880.647611 -1891.909515 -1734.777496
12071    gdb_12072                 CCC1(O)CC2CC12       3.59557    1.593570    1.456600   1.1713   74.21 -0.2420  0.0708  0.3128   976.6356  0.176320 -348.977244 -348.968979 -348.968035 -349.009421  32.296 -1871.222425 -1883.811511 -1895.074042 -1737.915041
12072    gdb_12073                 CCC1(O)CC2NC12       3.56344    1.634420    1.481770   0.6560   70.92 -0.2276  0.0677  0.2953   948.9501  0.164902 -365.016437 -365.008280 -365.007335 -365.048535  31.570 -1747.212214 -1758.979891 -1769.648799 -1620.232631
12073    gdb_12074                 CCC1(O)CC2OC12       3.57462    1.650610    1.493330   1.8153   66.86 -0.2533  0.0611  0.3144   928.1532  0.152050 -384.899965 -384.891882 -384.890937 -384.932053  30.854 -1686.395925 -1697.321484 -1707.397396 -1566.147630
12074    gdb_12075                 CCC1(O)CN2CC12       3.70964    1.600100    1.456030   2.5326   70.39 -0.2279  0.0620  0.2899   956.1850  0.164746 -365.012927 -365.004787 -365.003843 -365.045059  31.352 -1745.009658 -1756.788002 -1767.457537 -1618.051409
12075    gdb_12076                 COC1(C)CC2CC12       3.43093    1.748290    1.545080   1.1017   74.67 -0.2400  0.0889  0.3288   940.0966  0.176059 -348.969067 -348.960814 -348.959870 -349.001215  31.835 -1866.091284 -1878.687900 -1889.950431 -1732.765702
12076    gdb_12077                 COC1(C)CC2NC12       3.50043    1.744340    1.548580   2.0772   71.40 -0.2267  0.0868  0.3135   922.6785  0.164501 -365.003682 -364.995532 -364.994588 -365.035809  31.114 -1739.208337 -1750.980406 -1761.649941 -1612.246951
12077    gdb_12078                 COC1(C)CC2OC12       3.52683    1.758180    1.559150   2.7186   67.33 -0.2484  0.0823  0.3308   902.7842  0.151676 -384.887522 -384.879441 -384.878497 -384.919657  30.400 -1678.587830 -1689.514644 -1699.591184 -1558.369028
12078    gdb_12079                 COC1(C)CN2CC12       3.54138    1.753870    1.540780   1.6455   70.91 -0.2296  0.0782  0.3078   920.4676  0.164557 -365.005163 -364.997048 -364.996104 -365.037262  30.857 -1740.137678 -1751.931709 -1762.601245 -1613.158722
12079    gdb_12080                 OCC1(O)CC2CC12       3.81598    1.604200    1.480940   2.0738   67.28 -0.2389  0.0616  0.3004   921.1594  0.153504 -384.901002 -384.893188 -384.892244 -384.932712  30.542 -1687.046651 -1698.141010 -1708.217550 -1566.561158
12080    gdb_12081                 OCC1(O)CC2NC12       3.81374    1.640360    1.504660   1.0863   63.89 -0.2289  0.0617  0.2905   893.9988  0.141994 -400.940146 -400.932409 -400.931464 -400.971859  29.861 -1563.005692 -1573.259189 -1582.742105 -1448.899456
12081    gdb_12082                 OCC1(O)CC2OC12       3.83256    1.654990    1.516600   1.5137   59.92 -0.2523  0.0551  0.3073   873.3742  0.129080 -420.823432 -420.815761 -420.814817 -420.855169  29.158 -1502.037545 -1511.443905 -1520.334453 -1394.683933
12082    gdb_12083                 OCC1(O)CN2CC12       3.96600    1.605010    1.476240   3.7613   63.52 -0.2268  0.0535  0.2803   902.0448  0.141843 -400.936423 -400.928730 -400.927786 -400.968119  29.616 -1560.669476 -1570.950584 -1580.434127 -1446.552572
12083    gdb_12084                 CC1(CC1)C1CC1O       3.22286    1.730600    1.340970   1.5232   74.93 -0.2432  0.0733  0.3165   992.2598  0.176257 -348.971679 -348.963146 -348.962202 -349.004379  32.979 -1867.730338 -1880.151251 -1891.413782 -1734.751141
12084    gdb_12085                 CC1(CO1)C1CC1O       3.19536    1.742810    1.604370   2.7387   67.13 -0.2316  0.0824  0.3141   903.7101  0.152440 -384.903338 -384.895239 -384.894295 -384.935606  31.065 -1688.512512 -1699.428031 -1709.504571 -1568.377169
12085    gdb_12086                 CC1CC1C1(C)CC1       3.15348    1.501390    1.420940   0.0501   81.67 -0.2413  0.0854  0.3267  1049.1345  0.199635 -313.046831 -313.037954 -313.037010 -313.079953  34.343 -2051.222127 -2065.204910 -2077.653434 -1905.392800
12086    gdb_12087                 CC1CC1C1(C)CO1       3.27864    1.474110    1.416830   1.8800   74.42 -0.2519  0.0814  0.3333  1018.9263  0.175345 -348.974303 -348.965548 -348.964604 -349.007801  32.840 -1869.376921 -1881.658528 -1892.921059 -1736.898476
12087    gdb_12088                 CC1CC1C1(O)CC1       3.55426    1.484400    1.362520   1.3621   75.49 -0.2415  0.0726  0.3141  1024.9924  0.176057 -348.974635 -348.966048 -348.965104 -349.007647  33.088 -1869.585254 -1881.972282 -1893.234814 -1736.801840
12088    gdb_12089                 CC1CN1C1(C)CC1       3.24664    1.552220    1.509140   1.1924   79.18 -0.2111  0.0901  0.3012  1003.1516  0.187451 -329.082093 -329.073308 -329.072364 -329.115371  33.643 -1924.745178 -1937.896512 -1949.752039 -1785.391117
12089    gdb_12090                 CC1NC1C1(C)CN1       3.18504    1.632620    1.352020   2.3039   74.93 -0.2364  0.0674  0.3039  1009.6631  0.177163 -345.133654 -345.125059 -345.124115 -345.166994  32.521 -1808.495998 -1820.877378 -1832.139910 -1675.558217
12090    gdb_12091                 CC1NC1C1(C)CO1       3.22123    1.601140    1.539160   2.7042   71.58 -0.2449  0.0720  0.3169   963.7855  0.164408 -365.020831 -365.012349 -365.011404 -365.053588  31.767 -1749.969489 -1761.533225 -1772.202133 -1623.403434
12091    gdb_12092                 CC1NC1C1(O)CC1       3.64791    1.508830    1.426390   2.5515   72.19 -0.2270  0.0666  0.2936   985.6611  0.165134 -365.023825 -365.015646 -365.014702 -365.056097  31.799 -1751.848251 -1763.602122 -1774.271657 -1624.977854
12092    gdb_12093                 CC1OC1C1(C)CC1       3.21605    1.608240    1.418060   1.6192   74.51 -0.2525  0.0895  0.3420   998.4647  0.175376 -348.975939 -348.967219 -348.966274 -349.009429  32.779 -1870.403526 -1882.707095 -1893.968999 -1737.920061
12093    gdb_12094                 CC1OC1C1(C)CN1       3.24221    1.634290    1.399380   2.1983   71.03 -0.2445  0.0740  0.3185   980.0968  0.164086 -365.017538 -365.008941 -365.007997 -365.051043  31.894 -1747.903102 -1759.394674 -1770.064210 -1621.806423
12094    gdb_12095                 CC1OC1C1(C)CO1       3.39764    1.536860    1.442530   2.4389   67.23 -0.2639  0.0772  0.3411   967.0218  0.151172 -384.902050 -384.893497 -384.892553 -384.935432  31.252 -1687.704281 -1698.334911 -1708.411450 -1568.267983
12095    gdb_12096                 CC1OC1C1(O)CC1       3.77150    1.509650    1.417740   1.4928   68.49 -0.2404  0.0865  0.3269   971.2863  0.152128 -384.906258 -384.898058 -384.897114 -384.938646  31.302 -1690.344839 -1701.196979 -1711.273519 -1570.284797
12096    gdb_12097                 CN1CC1C1(C)CC1       3.28666    1.537740    1.466640   1.3034   78.64 -0.2176  0.0860  0.3036  1008.6147  0.187985 -329.078862 -329.070160 -329.069216 -329.111731  33.315 -1922.717696 -1935.921113 -1947.776641 -1783.106984
12097    gdb_12098                 CN1CC1C1(C)CN1       3.33854    1.534990    1.469960   0.8402   75.08 -0.2240  0.0780  0.3020   988.1665  0.176510 -345.120965 -345.112300 -345.111356 -345.154151  32.497 -1800.533537 -1812.870991 -1824.133522 -1667.499118
12098    gdb_12099                 CN1CC1C1(C)CO1       3.26181    1.732810    1.524260   1.5753   71.35 -0.2223  0.0893  0.3116   936.4523  0.164039 -365.009487 -365.001077 -365.000133 -365.041937  31.620 -1742.851027 -1754.459943 -1765.129479 -1616.092326
12099    gdb_12100                 CN1CC1C1(O)CC1       3.34231    1.684550    1.469640   2.5138   71.37 -0.2198  0.0678  0.2876   948.1477  0.163615 -365.002918 -364.994177 -364.993233 -365.036029  32.554 -1738.728920 -1750.130131 -1760.799667 -1612.385003
12100    gdb_12101                 OC1CC1C1(O)CC1       3.69369    1.554790    1.417240   2.8067   68.21 -0.2200  0.0545  0.2745   954.7161  0.152317 -384.897922 -384.889678 -384.888734 -384.930402  31.779 -1685.113924 -1695.938454 -1706.014993 -1565.111612
12101    gdb_12102                 CC1(CC1)OC2CC2       4.32812    1.334410    1.179920   1.0337   75.66 -0.2370  0.0928  0.3298  1099.5676  0.175351 -348.968173 -348.959687 -348.958743 -349.001171  32.484 -1865.530291 -1877.980697 -1889.243229 -1732.738092
12102    gdb_12103                 CC1(CC1)CC2CC2       3.92267    1.213480    1.135690   0.1859   81.82 -0.2611  0.0862  0.3473  1183.8962  0.200039 -313.048745 -313.039984 -313.039040 -313.082227  33.654 -2052.423179 -2066.478753 -2078.927277 -1906.819756
12103    gdb_12104                 CC1(CC2CC2)CO1       4.39830    1.227350    1.096600   1.6522   74.94 -0.2569  0.0879  0.3448  1150.5891  0.175916 -348.976077 -348.967502 -348.966557 -349.009523  32.069 -1870.490122 -1882.884680 -1894.146584 -1737.979047
12104    gdb_12105                 CC1(CC1)CC1OC1       4.46301    1.231510    1.111760   1.6024   75.26 -0.2582  0.0877  0.3460  1138.3032  0.176148 -348.973025 -348.964553 -348.963609 -349.006138  31.874 -1868.574965 -1881.034156 -1892.296688 -1735.854929
12105    gdb_12106                 CC1(CC2CO2)CO1       4.52140    1.223880    1.095290   2.3871   67.50 -0.2628  0.0790  0.3418  1108.7717  0.151935 -384.898236 -384.889889 -384.888945 -384.931606  30.340 -1685.310961 -1696.070858 -1706.147398 -1565.867133
12106    gdb_12107                 CC1(CC1)CN2CC2       4.03362    1.281800    1.191590   0.9362   79.20 -0.2305  0.0836  0.3141  1125.0218  0.188284 -329.083955 -329.075385 -329.074441 -329.117045  32.577 -1925.913600 -1939.199848 -1951.055375 -1786.441567
12107    gdb_12108                 CC1(CN2CC2)CN1       4.13284    1.281160    1.190040   0.8352   75.47 -0.2327  0.0822  0.3150  1105.2481  0.177042 -345.126415 -345.117968 -345.117024 -345.159506  31.681 -1803.953461 -1816.427712 -1827.690244 -1670.859429
12108    gdb_12109                 CC1(CN2CC2)CO1       4.19562    1.275100    1.184460   1.8452   71.66 -0.2391  0.0786  0.3178  1091.0039  0.164113 -365.009675 -365.001258 -365.000313 -365.042908  31.027 -1742.968998 -1754.573522 -1765.242430 -1616.701637
12109    gdb_12110                 C1CC1CC2(CC2)O       4.17390    1.213120    1.156900   1.3516   74.61 -0.2507  0.0754  0.3262  1135.4619  0.176318 -348.974235 -348.965753 -348.964809 -349.007453  32.515 -1869.334251 -1881.787167 -1893.049698 -1736.680103
12110    gdb_12111                 OC1(CC1)CC1OC1       4.67625    1.314560    1.215120   2.8664   68.18 -0.2372  0.0793  0.3165  1043.4510  0.152796 -384.900175 -384.892183 -384.891238 -384.932668  30.426 -1686.527701 -1697.510364 -1707.586276 -1566.533548
12111    gdb_12112                 C1CC1(CN2CC2)O       4.35621    1.285690    1.208390   2.4724   72.29 -0.2348  0.0798  0.3146  1077.1180  0.164844 -365.011379 -365.003240 -365.002296 -365.044040  31.143 -1744.038274 -1755.817245 -1766.486781 -1617.411978
12112    gdb_12113               CC1(CC1)C2(CC2)C       2.96992    1.858240    1.444130   0.0512   81.30 -0.2400  0.0864  0.3265   990.8872  0.199805 -313.046998 -313.038445 -313.037501 -313.079351  34.398 -2051.326921 -2065.513017 -2077.961541 -1905.015040
12113    gdb_12114               CC1(CC1)C1(C)CO1       2.91938    1.872940    1.595690   1.7451   74.08 -0.2611  0.0916  0.3526   933.1193  0.175349 -348.980920 -348.972313 -348.971369 -349.013518  33.017 -1873.529148 -1885.903626 -1897.166157 -1740.485945
12114    gdb_12115               CC1(CC1)C2(CC2)O       3.08079    1.893560    1.466320   1.3061   74.59 -0.2417  0.0745  0.3162   945.3304  0.175867 -348.975963 -348.967555 -348.966611 -349.008411  33.365 -1870.418586 -1882.917938 -1894.180470 -1737.281257
12115    gdb_12116               CC1(CN1)C1(C)CN1       2.95884    1.783010    1.621700   2.9750   74.26 -0.2371  0.0720  0.3091   935.7448  0.176918 -345.135320 -345.126746 -345.125802 -345.168223  32.802 -1809.541428 -1821.935986 -1833.198518 -1676.329425
12116    gdb_12117               CC1(CN1)C1(C)CO1       2.99350    1.814630    1.634570   2.3388   70.67 -0.2395  0.0765  0.3160   915.6692  0.164082 -365.021552 -365.013057 -365.012112 -365.054182  32.127 -1750.421923 -1761.977501 -1772.646409 -1623.776174
12117    gdb_12118               CC1(CN1)C1(O)CC1       2.98851    1.877670    1.589890   2.2261   70.79 -0.2384  0.0687  0.3070   911.2664  0.164357 -365.021028 -365.012584 -365.011640 -365.053406  32.655 -1750.093108 -1761.680689 -1772.350225 -1623.289227
12118    gdb_12119               CC1(CO1)C1(C)CO1       3.13915    1.966560    1.469210   0.0010   67.07 -0.2598  0.0790  0.3387   906.5489  0.151443 -384.902586 -384.894262 -384.893318 -384.935329  31.358 -1688.040626 -1698.814955 -1708.891495 -1568.203349
12119    gdb_12120               CC1(CO1)C1(O)CC1       3.01228    1.905230    1.602420   1.5307   67.02 -0.2549  0.0687  0.3236   891.1308  0.151374 -384.904672 -384.896246 -384.895302 -384.937141  32.050 -1689.349609 -1700.059933 -1710.136473 -1569.340396
12120    gdb_12121               C1CC1(C2(CC2)O)O       3.18421    1.923050    1.497330   0.0006   67.73 -0.2437  0.0708  0.3145   899.2537  0.151901 -384.902919 -384.894704 -384.893760 -384.934996  32.389 -1688.249586 -1699.092314 -1709.168854 -1567.994389
12121    gdb_12122               CC12CC1C1(C)CC21       3.62611    1.692910    1.654650   0.3743   78.95 -0.1995  0.0935  0.2929   932.8729  0.176346 -311.809874 -311.802020 -311.801076 -311.841243  31.564 -1902.872097 -1915.719716 -1926.982248 -1769.313709
12122    gdb_12123               CC12CC1C1(C)CN21       3.63539    1.783590    1.736300   1.3598   75.44 -0.2122  0.0819  0.2941   891.4777  0.164549 -327.853165 -327.845418 -327.844474 -327.884479  30.805 -1781.433418 -1793.459000 -1804.128536 -1654.217890
12123    gdb_12124               CC12CC1C1(C)NC21       3.82196    1.685640    1.657840   1.7647   75.64 -0.1985  0.0853  0.2838   913.9231  0.164824 -327.852114 -327.844398 -327.843454 -327.883382  30.793 -1780.773906 -1792.818941 -1803.488476 -1653.529513
12124    gdb_12125               CC12CC1C1(C)OC21       3.96624    1.684000    1.657700   1.9328   71.59 -0.2210  0.0729  0.2940   898.1747  0.152031 -347.739567 -347.731892 -347.730948 -347.770868  30.160 -1722.420589 -1733.602799 -1743.679339 -1601.934468
12125    gdb_12126               CC12CC1C1(O)CC21       3.73026    1.707520    1.674900   1.0064   71.55 -0.2049  0.0815  0.2864   884.9915  0.152633 -347.731288 -347.723728 -347.722783 -347.762368  30.446 -1717.225442 -1728.479816 -1738.555728 -1596.600642
12126    gdb_12127               CC12NC1C1(C)NC21       3.98630    1.668610    1.665080   3.0301   72.46 -0.1938  0.0788  0.2726   898.1990  0.153008 -343.883619 -343.876001 -343.875057 -343.914836  30.127 -1651.939405 -1663.156756 -1673.233296 -1531.040384
12127    gdb_12128               CC12NC1C1(C)OC21       4.15062    1.673230    1.656370   3.4228   68.40 -0.2136  0.0658  0.2794   882.9623  0.140273 -363.770984 -363.763418 -363.762473 -363.802225  29.457 -1593.530868 -1603.892296 -1613.375212 -1479.384470
12128    gdb_12129               CC12NC1C1(O)CC21       3.93850    1.696260    1.678630   1.0721   68.17 -0.2040  0.0756  0.2797   866.1701  0.141098 -363.773232 -363.765820 -363.764876 -363.804200  29.672 -1594.941508 -1605.399573 -1614.883116 -1480.623801
12129    gdb_12130               CC12OC1C1(C)OC21       4.32563    1.676220    1.649460   3.3599   64.46 -0.2432  0.0527  0.2959   867.9352  0.127477 -383.656991 -383.649461 -383.648517 -383.688288  28.799 -1534.270173 -1543.765639 -1552.656186 -1426.896480
12130    gdb_12131               CC12OC1C1(O)CC21       4.08346    1.696310    1.679610   0.7599   64.15 -0.2271  0.0661  0.2932   849.9375  0.128438 -383.659917 -383.652591 -383.651647 -383.690850  28.968 -1536.106264 -1545.729742 -1554.620290 -1428.504158
12131    gdb_12132               OC12CC1C1(O)CC21       3.84749    1.718490    1.695780   2.0653   64.14 -0.2107  0.0785  0.2892   837.5330  0.128902 -383.652291 -383.645038 -383.644094 -383.683063  29.318 -1531.320880 -1540.990167 -1549.880714 -1423.617746
12132    gdb_12133               CC12CC1C1(CC1)C2       4.53766    1.527700    1.391420   0.3718   80.03 -0.2356  0.0968  0.3323   989.9384  0.177064 -311.831667 -311.823982 -311.823037 -311.863109  30.784 -1916.547400 -1929.501069 -1940.762973 -1783.034821
12133    gdb_12134               CC12CC1C1(CC1)O2       4.53618    1.659240    1.475540   1.5137   72.88 -0.2221  0.0825  0.3046   922.6240  0.152594 -347.751651 -347.744182 -347.743238 -347.782893  29.578 -1730.003407 -1741.314885 -1751.391424 -1609.480264
12134    gdb_12135               CC12CC1C1(CO1)C2       4.74187    1.543930    1.408560   2.1493   72.51 -0.2544  0.0850  0.3394   945.2799  0.153220 -347.758669 -347.751267 -347.750323 -347.789963  29.061 -1734.407266 -1745.760786 -1755.837325 -1613.916752
12135    gdb_12136               CC12CC3(CC3)C1N2       4.74814    1.523350    1.397280   1.4220   76.31 -0.2399  0.0920  0.3319   970.1523  0.165838 -327.876133 -327.868585 -327.867641 -327.907507  29.893 -1795.846044 -1807.996501 -1818.666037 -1668.668168
12136    gdb_12137               CC12CC3(CC3)C1O2       4.92247    1.518960    1.401680   1.8305   72.71 -0.2416  0.0898  0.3314   956.2622  0.152748 -347.756443 -347.748919 -347.747975 -347.787848  29.437 -1733.010431 -1744.287395 -1754.363934 -1612.589571
12137    gdb_12138               CC12CC3(CN3)C1N2       4.87865    1.533850    1.408390   2.5863   72.49 -0.2361  0.0769  0.3130   944.9741  0.154634 -343.917657 -343.910269 -343.909325 -343.948951  28.954 -1673.298557 -1684.660235 -1694.736774 -1552.447853
12138    gdb_12139               CC12CC3(CN3)C1O2       5.04337    1.529090    1.411680   3.0196   68.87 -0.2382  0.0775  0.3158   931.7148  0.141604 -363.796919 -363.789581 -363.788637 -363.828189  28.459 -1609.805314 -1620.309814 -1629.793358 -1495.677114
12139    gdb_12140               CC12CC3(CO3)C1N2       4.98235    1.540950    1.415380   2.2841   68.84 -0.2512  0.0826  0.3338   925.1973  0.141924 -363.801673 -363.794407 -363.793463 -363.832899  28.183 -1612.788491 -1623.338173 -1632.821716 -1498.632682
12140    gdb_12141               CC12CC3(CO3)C1O2       5.15016    1.535350    1.418760   3.3815   65.21 -0.2470  0.0760  0.3230   912.1671  0.128853 -383.679946 -383.672730 -383.671786 -383.711140  27.686 -1548.674642 -1558.367146 -1567.257693 -1441.236316
12141    gdb_12142               OC12CC1C1(CC1)C2       4.68931    1.541590    1.405500   1.1636   72.50 -0.2405  0.0825  0.3230   938.2465  0.153424 -347.753732 -347.746332 -347.745388 -347.784892  29.650 -1731.309254 -1742.664029 -1752.740569 -1610.734654
12142    gdb_12143               OC12CC1C1(CN1)C2       4.80529    1.554490    1.417660   1.2143   68.86 -0.2334  0.0760  0.3094   912.3236  0.142330 -363.796453 -363.789231 -363.788286 -363.827498  28.689 -1609.512894 -1620.090186 -1629.573102 -1495.243505
12143    gdb_12144               OC12CC1C1(CO1)C2       4.91328    1.558860    1.422880   1.5011   65.05 -0.2540  0.0746  0.3287   893.8161  0.129536 -383.679817 -383.672690 -383.671746 -383.710845  27.938 -1548.593693 -1558.342045 -1567.232593 -1441.051201
12144    gdb_12145               C1CC12CC3(C2)CC3       5.48665    1.275670    1.260620   0.0002   80.09 -0.2540  0.0866  0.3406  1066.2397  0.177152 -311.829618 -311.821936 -311.820991 -311.863009  30.317 -1915.261634 -1928.217185 -1939.479089 -1782.972070
12145    gdb_12146               C1CC12CC3(O2)CC3       5.71476    1.360450    1.348870   1.4750   73.02 -0.2140  0.0780  0.2921   993.5674  0.152916 -347.753665 -347.746313 -347.745369 -347.785318  29.068 -1731.267211 -1742.652106 -1752.728646 -1611.001973
12146    gdb_12147               C1CC12CC3(C2)CO3       5.70819    1.292700    1.277940   1.7668   72.55 -0.2579  0.0708  0.3287  1016.4587  0.153314 -347.755556 -347.748241 -347.747297 -347.787275  28.657 -1732.453830 -1743.861944 -1753.938483 -1612.230008
12147    gdb_12148               C1NC11CC2(CO2)C1       5.91215    1.298310    1.278290   1.4782   68.95 -0.2440  0.0623  0.3063   993.7982  0.141952 -363.796845 -363.789645 -363.788701 -363.828744  27.813 -1609.758878 -1620.349975 -1629.833518 -1496.025382
12148    gdb_12149               C1OC11CC2(CO2)C1       6.13343    1.294790    1.268270   0.0066   65.24 -0.2596  0.0520  0.3116   979.9134  0.128925 -383.680143 -383.672949 -383.672005 -383.714719  27.176 -1548.798261 -1558.504570 -1567.395118 -1443.482171
12149    gdb_12150                 CC1C(CC1=O)C#C       3.71784    1.450570    1.126430   2.0610   71.92 -0.2428 -0.0235  0.2193  1040.8755  0.127837 -346.583868 -346.575530 -346.574585 -346.616809  30.471 -1625.060685 -1634.049751 -1642.939671 -1518.974641
12150    gdb_12151                 CC1C(CC1=O)C#N       3.70281    1.462650    1.134360   2.0891   66.70 -0.2622 -0.0405  0.2217  1013.2690  0.117663 -362.690879 -362.682934 -362.681990 -362.723611  28.312 -1543.606879 -1551.953376 -1560.250928 -1443.767060
12151    gdb_12152                 CC1C(NC1=O)C#C       3.55743    1.514190    1.192960   3.2220   68.63 -0.2488  0.0222  0.2710  1000.5986  0.117296 -362.652290 -362.644086 -362.643142 -362.685156  29.653 -1519.391934 -1527.575907 -1535.873458 -1419.636201
12152    gdb_12153                 CC1C(OC1=N)C#C       3.57572    1.552580    1.206980   2.3874   69.61 -0.2670  0.0085  0.2756   994.5171  0.117364 -362.628765 -362.620811 -362.619867 -362.661197  29.059 -1504.629785 -1512.970635 -1521.268186 -1404.601713
12153    gdb_12154                 CC1C(OC1=N)C#N       3.56943    1.567000    1.215630   3.0243   64.27 -0.2899 -0.0136  0.2763   967.6324  0.106938 -378.731942 -378.724342 -378.723397 -378.764178  27.069 -1420.770110 -1428.443917 -1436.147845 -1326.996420
12154    gdb_12155                 CC1C(OC1=O)C#C       3.58019    1.560470    1.212170   3.9656   64.37 -0.2725  0.0029  0.2753   974.4126  0.105416 -382.532819 -382.525034 -382.524089 -382.565140  27.994 -1456.693745 -1464.252091 -1471.956019 -1363.333584
12155    gdb_12156                 CC1C(OC1=O)C#N       3.57710    1.574170    1.219560   3.9422   59.21 -0.2974 -0.0194  0.2780   948.2300  0.094979 -398.635094 -398.627659 -398.626715 -398.667217  26.012 -1372.268057 -1379.156850 -1386.268410 -1285.161022
12156    gdb_12157                 CN1C(CC1=O)C#C       3.62613    1.596650    1.251170   3.3284   69.19 -0.2493  0.0230  0.2723   963.6559  0.117416 -362.649983 -362.641772 -362.640828 -362.682939  29.062 -1517.944271 -1526.123851 -1534.421402 -1418.245014
12157    gdb_12158                 CN1C(CC1=O)C#N       3.63884    1.607400    1.253080   2.8522   64.15 -0.2700  0.0015  0.2715   940.0883  0.107062 -378.754852 -378.746997 -378.746053 -378.787607  27.049 -1435.146341 -1442.660134 -1450.364689 -1341.698328
12158    gdb_12159                 NC1C(NC1=N)C#N       3.85425    1.493620    1.161150   3.5163   65.32 -0.2536  0.0071  0.2607   981.6638  0.108236 -374.894672 -374.886770 -374.885826 -374.927222  28.225 -1362.009540 -1369.493212 -1377.197767 -1268.072697
12159    gdb_12160                 NC1C(OC1=N)C#C       3.66312    1.552420    1.197560   1.2495   66.40 -0.2501  0.0086  0.2587   975.5019  0.106521 -378.671349 -378.663445 -378.662501 -378.703754  28.732 -1382.747457 -1390.230502 -1397.935057 -1289.079816
12160    gdb_12161                 NC1C(OC1=N)C#N       3.66231    1.565780    1.203840   3.3179   61.16 -0.2703 -0.0132  0.2571   949.3747  0.096000 -394.774643 -394.767046 -394.766101 -394.806937  26.829 -1298.961200 -1305.747710 -1312.858642 -1211.601280
12161    gdb_12162                 NC1C(OC1=O)C#C       3.64064    1.562490    1.202750   3.0018   61.15 -0.2502 -0.0043  0.2459   955.6312  0.094525 -398.574611 -398.566876 -398.565932 -398.606891  27.719 -1334.314430 -1341.014971 -1348.126530 -1247.305914
12162    gdb_12163                 NC1C(OC1=O)C#N       3.63806    1.576220    1.208470   3.8450   56.11 -0.2721 -0.0251  0.2470   929.9851  0.084025 -414.677051 -414.669646 -414.668702 -414.709157  25.816 -1249.992280 -1256.010719 -1262.529283 -1169.251952
12163    gdb_12164                 OC1C(CC1=O)C#C       4.02990    1.458250    1.131140   1.6718   65.12 -0.2497 -0.0364  0.2133   993.8711  0.104349 -382.504408 -382.496305 -382.495360 -382.537050  29.238 -1438.865587 -1446.224385 -1453.928313 -1345.706856
12164    gdb_12165                 OC1C(CC1=O)C#N       4.00376    1.468430    1.135850   2.7023   59.98 -0.2727 -0.0542  0.2185   968.1109  0.094123 -398.610521 -398.602812 -398.601868 -398.642941  27.101 -1356.848278 -1363.565134 -1370.676694 -1269.927614
12165    gdb_12166                 OC1C(NC1=N)C#C       4.10608    1.469330    1.164220   2.7260   66.79 -0.2489  0.0196  0.2685   985.2762  0.105772 -378.667396 -378.659326 -378.658382 -378.699911  29.355 -1380.266914 -1387.645792 -1395.350348 -1286.668299
12166    gdb_12167                 OC1C(NC1=N)C#N       4.09057    1.482260    1.171280   4.0284   61.51 -0.2691  0.0015  0.2706   958.0089  0.095362 -394.772401 -394.764654 -394.763710 -394.804811  27.348 -1297.554325 -1304.246709 -1311.358268 -1210.267196
12167    gdb_12168                 OC1C(NC1=O)C#C       3.89777    1.497280    1.187130   2.2930   61.43 -0.2544  0.0126  0.2670   960.0679  0.093539 -398.571677 -398.563615 -398.562670 -398.604505  28.447 -1332.473318 -1338.968664 -1346.079596 -1245.808678
12168    gdb_12169                 OC1C(OC1=N)C#C       3.82870    1.540490    1.195850   1.6869   62.98 -0.2689  0.0010  0.2699   956.8018  0.093577 -398.548468 -398.540643 -398.539699 -398.580903  27.972 -1317.909462 -1324.553527 -1331.665087 -1230.998210
12169    gdb_12170                 OC1C(OC1=N)C#N       3.80004    1.567700    1.224460   2.7466   57.22 -0.2947 -0.0187  0.2760   922.5128  0.082913 -414.650609 -414.643020 -414.642076 -414.683238  26.022 -1233.399687 -1239.302665 -1245.821228 -1152.987547
12170    gdb_12171                 OC1C(OC1=O)C#C       3.75602    1.566930    1.218600   3.0838   57.29 -0.2692 -0.0101  0.2591   930.6054  0.081525 -418.450271 -418.442609 -418.441665 -418.482628  26.897 -1268.560899 -1274.418696 -1280.937259 -1188.338266
12171    gdb_12172                 OC1C(OC1=O)C#N       3.72047    1.584850    1.224390   3.2686   52.32 -0.2898 -0.0303  0.2596   905.4411  0.071060 -434.551671 -434.544364 -434.543420 -434.583788  24.955 -1183.586140 -1188.777522 -1194.703090 -1109.590279
12172    gdb_12173                 CC1C(CC1=O)C=O       3.77843    1.375580    1.073480   0.6642   67.56 -0.2551 -0.0331  0.2220  1061.9619  0.127899 -383.762021 -383.753742 -383.752798 -383.795343  29.204 -1600.177443 -1609.202905 -1618.093452 -1494.074456
12173    gdb_12174                 CC1C(NC1=O)C=O       3.23695    1.647170    1.238690   3.8327   63.09 -0.2548 -0.0404  0.2144   966.8812  0.117403 -399.830907 -399.822839 -399.821895 -399.863839  28.288 -1494.799857 -1503.068543 -1511.366094 -1394.829515
12174    gdb_12175                 CC1C(OC1=N)C=O       3.29707    1.665700    1.251810   3.5057   63.83 -0.2636 -0.0411  0.2225   963.7044  0.117234 -399.804577 -399.796640 -399.795696 -399.837456  27.832 -1478.277545 -1486.628434 -1494.925986 -1378.273945
12175    gdb_12176                 CC1C(OC1=O)C=O       3.67377    1.484900    1.151560   2.1447   59.00 -0.2748 -0.0530  0.2218   991.7656  0.105195 -419.710748 -419.702910 -419.701966 -419.743648  27.001 -1431.669941 -1439.194402 -1446.898957 -1338.417084
12176    gdb_12177                 CC1N(CC1=O)C=O       3.79113    1.498500    1.135090   2.5167   64.19 -0.2576 -0.0453  0.2123  1005.2025  0.117157 -399.825444 -399.817410 -399.816466 -399.858475  27.977 -1491.371775 -1499.661796 -1507.959348 -1391.463557
12177    gdb_12178                 CN1C(CC1=O)C=O       3.31570    1.742530    1.360110   3.7578   63.92 -0.2474 -0.0413  0.2061   913.2683  0.117485 -399.828126 -399.820036 -399.819092 -399.861141  27.795 -1493.054754 -1501.309635 -1509.607186 -1393.136496
12178    gdb_12179                 OC1C(CC1=O)C=O       3.68358    1.539990    1.197220   1.9779   60.61 -0.2595 -0.0422  0.2173   953.7233  0.104668 -419.684371 -419.676415 -419.675471 -419.717304  27.755 -1415.118136 -1422.568551 -1430.273106 -1321.885987
12179    gdb_12180                 OC1C(NC1=N)C=O       4.10444    1.406450    1.107390   3.3308   61.91 -0.2544 -0.0409  0.2135  1006.5062  0.105660 -415.845364 -415.837237 -415.836293 -415.878576  28.247 -1355.267583 -1362.610066 -1370.314621 -1261.850318
12180    gdb_12181                 OC1C(NC1=O)C=O       3.33317    1.635850    1.227350   3.3966   56.64 -0.2573 -0.0443  0.2130   930.6262  0.093908 -435.750324 -435.742512 -435.741568 -435.783072  27.091 -1307.900066 -1314.551661 -1321.663221 -1220.929201
12181    gdb_12182                 OC1C(OC1=N)C=O       3.89298    1.484000    1.157800   1.5238   56.92 -0.2712 -0.0520  0.2191   967.1510  0.093149 -435.724916 -435.716977 -435.716033 -435.758199  26.993 -1291.956317 -1298.528219 -1305.639779 -1205.321170
12182    gdb_12183                 CC1CC(C#C)C1=O       3.76032    1.445070    1.203550   2.7316   72.15 -0.2379 -0.0245  0.2134  1027.5760  0.128125 -346.582139 -346.573813 -346.572869 -346.615126  30.303 -1623.975722 -1632.972318 -1641.862866 -1517.918543
12183    gdb_12184                 CC1CC(C#N)C1=O       3.73350    1.460310    1.212900   5.3216   66.95 -0.2651 -0.0445  0.2206  1000.1482  0.117904 -362.688466 -362.680523 -362.679579 -362.721275  28.175 -1542.092700 -1550.440452 -1558.738004 -1442.301199
12184    gdb_12185                 CC1NC(C#C)C1=O       3.53904    1.513730    1.257160   2.5952   68.87 -0.2433 -0.0315  0.2118   990.5885  0.116601 -362.618756 -362.610589 -362.609645 -362.651567  29.607 -1498.349047 -1506.556238 -1514.853789 -1398.558801
12185    gdb_12186                 CC1NC(C#N)C1=O       3.50492    1.533830    1.270780   5.4165   63.64 -0.2711 -0.0518  0.2194   962.4572  0.106302 -378.723954 -378.716157 -378.715213 -378.756559  27.560 -1415.757568 -1423.307756 -1431.012312 -1322.215429
12186    gdb_12187                 CC1OC(C#C)C1=O       3.12442    1.668490    1.387540   0.9382   64.80 -0.2528 -0.0401  0.2127   928.5521  0.103994 -382.499459 -382.491421 -382.490476 -382.532314  28.624 -1435.760045 -1443.159631 -1450.863559 -1342.734973
12187    gdb_12188                 CC1OC(C#N)C1=O       3.10943    1.692750    1.400820   3.9148   59.72 -0.2830 -0.0616  0.2214   902.2357  0.093616 -398.602493 -398.594817 -398.593873 -398.635117  26.617 -1351.810636 -1358.548200 -1365.659759 -1265.017983
12188    gdb_12189                 CN1CC(C#C)C1=O       3.95157    1.485330    1.209510   3.6381   70.15 -0.2446  0.0250  0.2696  1000.1138  0.117592 -362.648822 -362.640578 -362.639634 -362.681760  28.996 -1517.215733 -1525.374605 -1533.672157 -1417.505180
12189    gdb_12190                 CN1CC(C#N)C1=O       3.95450    1.497670    1.215470   5.7594   64.97 -0.2684  0.0044  0.2728   973.7609  0.107381 -378.754690 -378.746831 -378.745887 -378.787407  26.884 -1435.044685 -1442.555967 -1450.260523 -1341.572826
12190    gdb_12191                 OC1CC(C#C)C1=O       4.19558    1.430780    1.188870   1.9333   64.86 -0.2472 -0.0360  0.2112   980.3952  0.104501 -382.502775 -382.494625 -382.493681 -382.535621  29.133 -1437.840865 -1445.170170 -1452.874725 -1344.810145
12191    gdb_12192                  CC1C(CN1C)C#N       3.37263    1.453750    1.151820   3.7189   73.96 -0.2338  0.0255  0.2594  1072.4777  0.153426 -343.982838 -343.974359 -343.973414 -344.015733  30.755 -1714.200221 -1724.877286 -1734.953198 -1594.354159
12192    gdb_12193                  CC1C(O)CC1C#C       4.01369    1.420730    1.210300   1.5945   73.85 -0.2506  0.0512  0.3018  1025.8830  0.152005 -347.759738 -347.751042 -347.750098 -347.792584  32.614 -1735.078073 -1745.619596 -1755.696136 -1615.561454
12193    gdb_12194                  CC1C(O)CC1C#N       4.01119    1.437860    1.222170   4.7646   68.59 -0.2754  0.0311  0.3065   996.4142  0.141830 -363.868517 -363.860190 -363.859245 -363.901215  30.459 -1654.733703 -1664.617597 -1674.100513 -1541.501586
12194    gdb_12195                  CC1CC(C#C)C1C       3.90461    1.396200    1.192130   0.8372   81.04 -0.2522  0.0518  0.3039  1082.5795  0.175569 -311.834821 -311.825929 -311.824985 -311.867786  33.794 -1918.526564 -1930.722829 -1941.985360 -1785.969680
12195    gdb_12196                  CC1CC(C#C)C1O       2.68227    1.805180    1.628380   1.3478   72.96 -0.2498  0.0377  0.2874   917.6773  0.152410 -347.762683 -347.754212 -347.753268 -347.795193  32.184 -1736.926087 -1747.608800 -1757.685339 -1617.198625
12196    gdb_12197                  CC1CC(C#N)C1C       3.89915    1.412500    1.203310   4.2570   75.61 -0.3009  0.0315  0.3324  1052.9681  0.165434 -327.943933 -327.935414 -327.934470 -327.976753  31.630 -1838.391154 -1849.932300 -1860.601836 -1712.120656
12197    gdb_12198                  CC1CC(C#N)C1O       4.22794    1.442790    1.244160   3.6356   69.13 -0.2777  0.0213  0.2990   997.0788  0.141967 -363.870551 -363.862333 -363.861389 -363.903093  30.244 -1656.010056 -1665.962349 -1675.445892 -1542.680048
12198    gdb_12199                  CC1CC(C#N)N1C       3.38544    1.468770    1.188810   4.4996   73.72 -0.2386  0.0181  0.2567  1059.1248  0.153257 -343.981746 -343.973254 -343.972310 -344.014661  30.864 -1713.514981 -1724.183889 -1734.260428 -1593.681470
12199    gdb_12200                  CC1NC(C#N)C1C       3.85127    1.463100    1.241710   4.6278   72.38 -0.2498  0.0190  0.2688  1019.8071  0.153954 -343.983384 -343.974969 -343.974024 -344.016166  30.936 -1714.542841 -1725.260067 -1735.335979 -1594.625871
12200    gdb_12201                  CC1NC(C#N)C1N       3.93261    1.480700    1.260310   3.8496   69.24 -0.2486  0.0159  0.2645   992.1144  0.143234 -360.029503 -360.021209 -360.020265 -360.062257  30.434 -1594.878757 -1604.782731 -1614.266275 -1481.321591
12201    gdb_12202                  CC1NC(C#N)C1O       3.97218    1.491870    1.277040   4.6927   65.64 -0.2592  0.0123  0.2715   971.4052  0.130465 -379.908175 -379.900018 -379.899074 -379.940950  29.592 -1531.015283 -1540.116674 -1549.007222 -1424.208859
12202    gdb_12203                  CC1OC(C#C)C1C       3.17844    1.622540    1.384290   1.8543   73.39 -0.2498  0.0251  0.2750   982.3027  0.151610 -347.757343 -347.748600 -347.747656 -347.791633  32.041 -1733.575189 -1744.087219 -1754.163759 -1614.964693
12203    gdb_12204                  CC1OC(C#C)C1O       2.91872    1.795470    1.584610   0.6886   65.97 -0.2607  0.0129  0.2737   889.9116  0.128269 -383.684653 -383.676337 -383.675393 -383.717466  30.571 -1551.628327 -1560.630571 -1569.521118 -1445.205938
12204    gdb_12205                  CC1OC(C#N)C1C       2.93593    1.724750    1.478580   4.2764   67.86 -0.2752  0.0038  0.2791   934.8661  0.141295 -363.863682 -363.855299 -363.854355 -363.897218  30.039 -1651.699697 -1661.548451 -1671.031994 -1538.993433
12205    gdb_12206                  CC1OC(C#N)C1N       2.85834    1.801790    1.567890   3.4010   64.42 -0.2578  0.0008  0.2586   891.3381  0.130624 -379.910286 -379.902125 -379.901181 -379.943037  29.570 -1532.339955 -1541.438835 -1550.329383 -1425.518470
12206    gdb_12207                  CC1OC(C#N)C1O       3.42337    1.667060    1.437610   4.1366   61.64 -0.2798 -0.0044  0.2755   903.2683  0.117466 -399.787704 -399.779515 -399.778571 -399.820917  28.853 -1467.689585 -1475.882343 -1484.179894 -1367.895574
12207    gdb_12208                  NC1C(O)CC1C#N       2.71381    1.896020    1.671880   5.2055   64.97 -0.2427  0.0322  0.2749   862.8194  0.131133 -379.913393 -379.905327 -379.904383 -379.945699  29.793 -1534.289625 -1543.448119 -1552.338667 -1427.188899
12208    gdb_12209                  OC1CC(C#C)C1O       2.69290    1.926150    1.747560   1.8719   66.12 -0.2494  0.0338  0.2832   848.8554  0.129270 -383.687954 -383.680030 -383.679086 -383.719812  30.444 -1553.699734 -1562.947961 -1571.838509 -1446.678074
12209    gdb_12210                  OC1CC(C#N)C1O       2.71668    1.947190    1.760380   3.9708   60.86 -0.2728  0.0154  0.2883   825.7288  0.118826 -399.795362 -399.787712 -399.786768 -399.827218  28.472 -1472.495049 -1481.026034 -1489.323586 -1371.849508
12210    gdb_12211                 CC1CN(C=N)C1=O       4.07410    1.512210    1.187750   5.1139   70.04 -0.2473 -0.0199  0.2274  1013.7620  0.130528 -379.946115 -379.938002 -379.937058 -379.979003  28.486 -1554.822975 -1563.951976 -1572.842523 -1448.087459
12211    gdb_12212                 CC1CN(C=O)C1=N       4.06224    1.537560    1.201910   4.5237   68.68 -0.2549 -0.0256  0.2293   995.6389  0.130617 -379.947451 -379.939451 -379.938506 -379.980130  28.321 -1555.661327 -1564.861236 -1573.751156 -1448.794662
12212    gdb_12213                 CC1CN(C=O)C1=O       4.09558    1.509640    1.187120   5.7018   64.73 -0.2551 -0.0374  0.2176   993.2990  0.118111 -399.844672 -399.836729 -399.835785 -399.877417  27.556 -1503.437518 -1511.784643 -1520.082194 -1403.349832
12213    gdb_12214                 CC1OC(C=O)C1=O       3.38495    1.570440    1.286930   3.2802   60.34 -0.2589 -0.0608  0.1980   951.9905  0.103812 -419.679045 -419.671035 -419.670091 -419.712178  27.577 -1411.776023 -1419.192552 -1426.897108 -1318.669375
12214    gdb_12215                 CN1CC(C=O)C1=O       3.46610    1.596200    1.279930   3.2051   64.76 -0.2507 -0.0341  0.2167   961.1873  0.117853 -399.828967 -399.820826 -399.819882 -399.862186  27.642 -1493.582489 -1501.805367 -1510.102919 -1393.792243
12215    gdb_12216                 NC1CN(C=O)C1=O       4.23842    1.496490    1.170530   4.5813   61.27 -0.2426 -0.0418  0.2009   974.1948  0.107324 -415.886553 -415.878711 -415.877767 -415.919197  27.158 -1381.114051 -1388.635374 -1396.339929 -1287.340361
12216    gdb_12217                 OC1CN(C=N)C1=O       4.19999    1.528600    1.191150   3.8852   62.67 -0.2492 -0.0303  0.2189   963.5301  0.106808 -415.865315 -415.857391 -415.856447 -415.898132  27.307 -1367.787015 -1375.256882 -1382.961438 -1274.121884
12217    gdb_12218                 OC1CN(C=O)C1=N       4.15982    1.560660    1.211680   3.0741   61.42 -0.2593 -0.0357  0.2236   943.0511  0.106874 -415.867974 -415.860142 -415.859197 -415.900634  27.158 -1369.455561 -1376.983159 -1384.687087 -1275.691912
12218    gdb_12219                 OC1CN(C=O)C1=O       4.22260    1.523760    1.188860   4.4768   57.51 -0.2561 -0.0476  0.2085   944.2394  0.094346 -435.763251 -435.755490 -435.754546 -435.795928  26.400 -1316.011875 -1322.695473 -1329.807033 -1228.996457
12219    gdb_12220                  CC1C(O)CC1C=O       2.84637    1.657840    1.414170   3.7992   68.38 -0.2394 -0.0163  0.2232   964.7875  0.152269 -384.935852 -384.927310 -384.926365 -384.968967  31.223 -1708.915340 -1719.552873 -1729.628785 -1589.311497
12220    gdb_12221                  CC1C(O)CN1C=O       3.92122    1.426630    1.136120   4.0659   66.95 -0.2402  0.0239  0.2641  1038.7296  0.141063 -401.006857 -400.998223 -400.997278 -401.040720  30.258 -1604.867445 -1614.558067 -1624.040983 -1492.110353
12221    gdb_12222                  CC1CC(C=O)C1C       2.92285    1.548220    1.314870   3.0006   75.13 -0.2434 -0.0210  0.2224  1039.0246  0.175713 -349.008966 -349.000094 -348.999150 -349.042701  32.497 -1891.128266 -1903.336453 -1914.598985 -1758.798540
12222    gdb_12223                  CC1CC(C=O)C1O       2.58787    1.947670    1.729740   3.0606   67.59 -0.2509 -0.0379  0.2130   882.6301  0.152987 -384.941757 -384.933536 -384.932592 -384.974339  30.440 -1712.620781 -1723.459744 -1733.536283 -1592.682475
12223    gdb_12224                  CC1CC(C=O)N1C       3.51847    1.367640    1.104070   3.0050   73.68 -0.2266 -0.0263  0.2003  1118.0802  0.163393 -365.053548 -365.044641 -365.043697 -365.087294  31.867 -1770.499701 -1781.796745 -1792.466281 -1644.554252
12224    gdb_12225                  CC1CN(C=O)C1C       3.68682    1.426400    1.125830   4.3808   73.81 -0.2374  0.0273  0.2647  1091.3423  0.164920 -365.082868 -365.074082 -365.073138 -365.116907  31.324 -1788.898265 -1800.271238 -1810.940773 -1663.136676
12225    gdb_12226                  CC1NC(C=O)C1O       2.72255    1.919080    1.650560   3.2472   64.13 -0.2324 -0.0378  0.1946   877.2097  0.141207 -400.980250 -400.971999 -400.971055 -401.013329  30.032 -1588.171313 -1598.102271 -1607.585814 -1474.922254
12226    gdb_12227                  CC1OC(C=O)C1C       2.59911    1.890400    1.635940   3.4098   67.80 -0.2421 -0.0305  0.2116   912.1001  0.151627 -384.934031 -384.925431 -384.924487 -384.967345  30.808 -1707.772646 -1718.373783 -1728.450323 -1588.293677
12227    gdb_12228                  CC1OC(C=O)C1O       3.41662    1.722850    1.427350   1.5316   60.85 -0.2540 -0.0450  0.2090   905.6810  0.128155 -420.863479 -420.855287 -420.854342 -420.896599  29.320 -1527.167398 -1536.246826 -1545.136746 -1420.681631
12228    gdb_12229                  OC1CC(C=O)C1O       2.59139    2.078280    1.949500   2.9081   60.67 -0.2609 -0.0455  0.2154   803.8644  0.130266 -420.871488 -420.864017 -420.863073 -420.903054  28.289 -1532.193118 -1541.724980 -1550.615527 -1424.732202
12229    gdb_12230                  CN=C1NC(C)C1O       3.39476    1.547910    1.248280   2.5583   71.26 -0.2305  0.0274  0.2579  1034.4681  0.152532 -381.109581 -381.100448 -381.099504 -381.143507  32.387 -1657.056741 -1667.322788 -1677.399328 -1537.601618
12230    gdb_12231                  CN=C1OC(C)C1C       3.41544    1.515120    1.182750   2.3010   74.80 -0.2433  0.0348  0.2782  1088.2257  0.164053 -365.071234 -365.062097 -365.061152 -365.105183  32.326 -1781.597825 -1792.750542 -1803.419450 -1655.779760
12231    gdb_12232                  CN=C1OC(C)C1N       3.42637    1.529930    1.203220   1.1626   71.17 -0.2397  0.0253  0.2650  1057.5071  0.153240 -381.114954 -381.105859 -381.104915 -381.148875  31.947 -1660.428347 -1670.718240 -1680.794779 -1540.970086
12232    gdb_12233                  CN=C1OC(C)C1O       3.51635    1.549740    1.232800   0.9326   67.60 -0.2556  0.0179  0.2734  1024.7103  0.140286 -400.993884 -400.984858 -400.983914 -401.027868  31.188 -1596.726771 -1606.171409 -1615.654952 -1484.045607
12233    gdb_12234                  CC1C(CO)CC1=O       3.11673    1.505200    1.180590   2.8232   68.30 -0.2364 -0.0150  0.2214  1048.2188  0.152020 -384.945209 -384.936473 -384.935529 -384.978668  31.582 -1714.786942 -1725.302738 -1735.379277 -1595.398962
12234    gdb_12235                  CC1C(CO)NC1=O       3.42457    1.477080    1.139700   4.0965   65.28 -0.2434  0.0380  0.2814  1044.2723  0.141463 -401.018045 -401.009383 -401.008439 -401.051596  30.858 -1611.888016 -1621.561067 -1631.044611 -1498.935141
12235    gdb_12236                  CC1C(CO)OC1=N       3.29544    1.558570    1.181800   1.2956   65.64 -0.2628  0.0217  0.2846  1024.1163  0.141880 -400.997438 -400.989157 -400.988213 -401.030412  30.080 -1598.956938 -1608.869070 -1618.352614 -1485.641990
12236    gdb_12237                  CC1C(CO)OC1=O       3.30895    1.559810    1.181760   3.0118   60.68 -0.2752  0.0038  0.2790  1006.2062  0.129834 -420.902044 -420.893898 -420.892954 -420.934955  29.073 -1551.367283 -1560.475576 -1569.366124 -1444.750366
12237    gdb_12238                  CCC1CC(=O)C1C       3.11618    1.460420    1.151370   2.8173   75.35 -0.2355 -0.0145  0.2210  1115.6576  0.175386 -349.024735 -349.015733 -349.014788 -349.058474  32.913 -1901.023455 -1913.150067 -1924.411971 -1768.696240
12238    gdb_12239                  CCC1CC(=O)C1O       3.09332    1.526170    1.246000   2.1799   68.07 -0.2495 -0.0265  0.2230  1036.6421  0.151861 -384.948238 -384.939443 -384.938499 -384.981786  31.638 -1716.687666 -1727.166439 -1737.242979 -1597.355535
12239    gdb_12240                  CCC1CC(=O)N1C       3.59649    1.468850    1.123430   3.8258   73.42 -0.2383  0.0395  0.2778  1092.5460  0.164807 -365.096011 -365.087094 -365.086150 -365.129707  31.704 -1797.145615 -1808.436385 -1819.105920 -1671.168791
12240    gdb_12241                  CCC1NC(=O)C1C       3.40868    1.439960    1.114890   3.7791   72.50 -0.2414  0.0383  0.2797  1110.1995  0.164876 -365.097748 -365.088859 -365.087915 -365.131361  32.180 -1798.235599 -1809.543938 -1820.213474 -1672.206691
12241    gdb_12242                  CCC1NC(=O)C1O       3.45428    1.495280    1.176050   2.7776   65.29 -0.2491  0.0213  0.2705  1040.4283  0.141133 -401.019741 -401.010987 -401.010043 -401.053378  30.987 -1612.952271 -1622.567592 -1632.051135 -1500.053362
12242    gdb_12243                  CCC1OC(=N)C1C       3.29852    1.518540    1.160300   2.7565   73.08 -0.2574  0.0311  0.2886  1087.9627  0.164998 -365.076978 -365.068304 -365.067360 -365.110303  31.625 -1785.202237 -1796.645491 -1807.315026 -1658.992606
12243    gdb_12244                  CCC1OC(=N)C1N       3.26769    1.546100    1.181100   1.6158   69.55 -0.2467  0.0218  0.2686  1057.4417  0.154165 -381.120592 -381.111956 -381.111012 -381.153943  31.244 -1663.966243 -1674.544162 -1684.620702 -1544.150302
12244    gdb_12245                  CCC1OC(=N)C1O       3.38771    1.560200    1.211490   1.4096   65.95 -0.2690  0.0138  0.2828  1024.1796  0.141154 -400.999195 -400.990618 -400.989674 -401.032637  30.503 -1600.059471 -1609.785861 -1619.269404 -1487.038198
12245    gdb_12246                  CCC1OC(=O)C1C       3.30253    1.524210    1.162880   4.1357   68.03 -0.2676  0.0135  0.2812  1068.2517  0.153005 -384.981696 -384.973174 -384.972230 -385.014918  30.598 -1737.682863 -1748.332945 -1758.409485 -1618.146163
12246    gdb_12247                  CCC1OC(=O)C1N       3.26624    1.551020    1.180350   3.1265   64.54 -0.2453  0.0045  0.2498  1039.4635  0.142167 -401.024537 -401.016082 -401.015138 -401.057731  30.236 -1615.961804 -1625.764750 -1635.248293 -1502.784909
12247    gdb_12248                  CCC1OC(=O)C1O       3.38178    1.567830    1.205530   2.8808   61.08 -0.2653 -0.0025  0.2629  1008.1937  0.129101 -420.901681 -420.893253 -420.892309 -420.935028  29.492 -1551.139497 -1560.070833 -1568.961380 -1444.796174
12248    gdb_12249                  CCN1CC(=O)C1C       3.58448    1.394870    1.080070   2.6193   73.49 -0.2287 -0.0209  0.2079  1131.0145  0.163325 -365.062550 -365.053676 -365.052732 -365.096085  32.033 -1776.148537 -1787.466289 -1798.135825 -1650.070684
12249    gdb_12250                  CN1C(CO)CC1=O       3.62150    1.505010    1.145480   2.2326   66.16 -0.2440  0.0324  0.2764  1028.9426  0.141314 -401.016758 -401.008002 -401.007058 -401.050454  30.496 -1611.080412 -1620.694477 -1630.178021 -1498.218526
12250    gdb_12251                  COC1CC(=O)C1C       3.21714    1.580850    1.230090   3.2657   69.18 -0.2381 -0.0170  0.2211  1031.4407  0.151406 -384.940458 -384.931679 -384.930735 -384.974086  31.288 -1711.805646 -1722.294459 -1732.370999 -1592.523716
12251    gdb_12252                  COC1CC(=O)C1O       3.10068    1.671930    1.317300   4.1528   61.82 -0.2330 -0.0253  0.2077   961.3135  0.128279 -420.862533 -420.854234 -420.853289 -420.895511  29.763 -1526.573775 -1535.586059 -1544.475979 -1419.998901
12252    gdb_12253                  NC1C(CO)OC1=N       3.26316    1.591140    1.205790   0.8096   62.10 -0.2518  0.0123  0.2641   992.5193  0.131030 -417.040832 -417.032587 -417.031643 -417.073828  29.712 -1477.582892 -1486.628434 -1495.518982 -1370.659124
12253    gdb_12254                  NC1C(CO)OC1=O       3.26773    1.591940    1.202380   2.3762   57.20 -0.2528 -0.0053  0.2475   976.3089  0.119004 -436.944631 -436.936562 -436.935618 -436.977481  28.712 -1429.486837 -1437.754268 -1446.051820 -1329.209017
12254    gdb_12255                  OCC1CC(=O)C1O       3.13773    1.572620    1.275680   1.5225   61.01 -0.2509 -0.0286  0.2223   970.0381  0.128559 -420.868597 -420.860131 -420.859187 -420.901765  30.243 -1530.378989 -1539.286480 -1548.177027 -1423.923343
12255    gdb_12256                  OCC1NC(=N)C1O       3.55664    1.499590    1.167980   1.9719   63.02 -0.2393  0.0177  0.2569  1008.3276  0.129979 -417.034130 -417.025558 -417.024614 -417.067467  30.635 -1473.377327 -1482.217674 -1491.108221 -1366.667539
12256    gdb_12257                  OCC1NC(=O)C1O       3.47312    1.543070    1.208780   2.7163   58.00 -0.2506  0.0185  0.2691   972.1512  0.117956 -436.940304 -436.931896 -436.930951 -436.973552  29.515 -1426.771606 -1434.826311 -1443.123235 -1326.743534
12257    gdb_12258                  OCC1OC(=N)C1O       3.40761    1.597970    1.230030   0.6288   58.55 -0.2675  0.0050  0.2725   962.6874  0.118012 -436.919180 -436.910980 -436.910036 -436.952299  28.975 -1413.516106 -1421.701333 -1429.998885 -1313.407085
12258    gdb_12259                  OCC1OC(=O)C1O       3.39231    1.604540    1.223660   2.2544   53.76 -0.2730 -0.0119  0.2612   947.5694  0.106010 -456.821550 -456.813545 -456.812601 -456.854448  27.947 -1364.523341 -1371.942379 -1379.646935 -1271.013204
12259    gdb_12260                  CC1CC(CO)C1=O       3.81640    1.429390    1.155790   3.3705   68.41 -0.2453 -0.0277  0.2176  1063.6436  0.152822 -384.950840 -384.942322 -384.941378 -384.984099  30.927 -1718.320445 -1728.973038 -1739.049577 -1598.806963
12260    gdb_12261                  CC1NC(CO)C1=O       2.71740    1.789160    1.507430   3.8465   65.09 -0.2452 -0.0284  0.2168   930.2528  0.141500 -400.992443 -400.984197 -400.983253 -401.025390  30.039 -1595.822530 -1605.756625 -1615.240169 -1482.490640
12261    gdb_12262                  CC1OC(CO)C1=O       3.12893    1.557670    1.221320   1.8811   61.75 -0.2544 -0.0381  0.2163  1006.7976  0.128445 -420.870681 -420.862287 -420.861343 -420.904108  29.619 -1531.686718 -1540.639389 -1549.529937 -1425.393596
12262    gdb_12263                  CCC1CC(C)C1=O       3.78359    1.358150    1.106030   2.5489   75.79 -0.2327 -0.0150  0.2177  1149.8400  0.175632 -349.027697 -349.018641 -349.017697 -349.061576  32.800 -1902.882137 -1914.974863 -1926.237394 -1770.642773
12263    gdb_12264                  CCC1CC(O)C1=O       4.10254    1.349920    1.104120   2.2297   68.51 -0.2466 -0.0264  0.2202  1097.5182  0.152090 -384.949210 -384.940402 -384.939457 -384.982750  31.579 -1717.297605 -1727.768220 -1737.844132 -1597.960454
12264    gdb_12265                  CCC1CN(C)C1=O       3.86844    1.416470    1.123480   3.4158   73.95 -0.2404  0.0378  0.2782  1113.1365  0.165135 -365.095170 -365.086204 -365.085260 -365.128966  31.485 -1796.617880 -1807.877902 -1818.547437 -1670.703807
12265    gdb_12266                  CCC1NC(C)C1=O       3.35411    1.393980    1.116420   2.5105   72.89 -0.2397 -0.0220  0.2177  1135.6709  0.164101 -365.068298 -365.059357 -365.058413 -365.102182  32.161 -1779.755459 -1791.031168 -1801.700703 -1653.896606
12266    gdb_12267                  CCC1OC(C)C1=O       3.16194    1.494310    1.183160   1.0935   69.12 -0.2498 -0.0291  0.2207  1081.0901  0.151482 -384.950429 -384.941610 -384.940665 -384.984246  31.249 -1718.062539 -1728.526251 -1738.602163 -1598.899207
12267    gdb_12268                  CCN1CC(C)C1=O       3.30483    1.438910    1.185670   3.5178   73.83 -0.2386  0.0389  0.2775  1103.8997  0.165042 -365.096966 -365.088025 -365.087081 -365.131095  31.536 -1797.744887 -1809.020596 -1819.690131 -1672.039774
12268    gdb_12269                  CCN1CC(O)C1=O       3.37630    1.461140    1.200410   2.6317   66.56 -0.2423  0.0246  0.2669  1049.1738  0.141409 -401.016868 -401.008121 -401.007176 -401.050919  30.344 -1611.149438 -1620.769151 -1630.252067 -1498.510317
12269    gdb_12270                  CN1CC(CO)C1=O       3.92236    1.487570    1.172130   4.3702   66.50 -0.2522  0.0258  0.2780  1029.5081  0.142337 -401.018031 -401.009605 -401.008660 -401.051224  29.629 -1611.879231 -1621.700374 -1631.183290 -1498.701708
12270    gdb_12271                  COC1CC(C)C1=O       3.94057    1.419880    1.146650   2.1258   69.28 -0.2237 -0.0234  0.2003  1082.4131  0.151701 -384.938619 -384.929789 -384.928845 -384.972260  31.211 -1710.651657 -1721.108467 -1731.185007 -1591.377884
12271    gdb_12272                  COC1CC(O)C1=O       4.24183    1.419500    1.153600   2.0610   62.05 -0.2361 -0.0350  0.2011  1026.2448  0.128110 -420.859261 -420.850691 -420.849747 -420.892581  29.985 -1524.520565 -1533.362795 -1542.253342 -1418.160300
12272    gdb_12273                  COC1CN(C)C1=O       4.01220    1.480360    1.161630   2.6648   67.42 -0.2309  0.0261  0.2570  1048.7931  0.141189 -401.005462 -400.996720 -400.995776 -401.039124  29.886 -1603.992070 -1613.614921 -1623.098464 -1491.108849
12273    gdb_12274                  OCC1CC(O)C1=O       4.11313    1.418890    1.146100   2.0023   61.27 -0.2558 -0.0386  0.2172  1015.7032  0.129219 -420.871899 -420.863555 -420.862611 -420.905036  29.773 -1532.451024 -1541.435070 -1550.325618 -1425.975924
12274    gdb_12275                   CC1C(O)CC1CO       2.80996    1.560410    1.333390   0.7125   70.91 -0.2490  0.0727  0.3217  1031.7718  0.176122 -386.120933 -386.111869 -386.110925 -386.154197  33.713 -1824.712713 -1836.799792 -1848.062323 -1691.831407
12275    gdb_12276                   CC1CC(CO)C1C       2.78088    1.482680    1.245470   1.2808   77.65 -0.2591  0.0754  0.3345  1109.0476  0.199417 -350.193590 -350.184151 -350.183206 -350.227414  35.064 -2006.638868 -2020.268363 -2032.716259 -1860.994029
12276    gdb_12277                   CC1CC(CO)C1O       2.89109    1.489440    1.267280   1.5615   70.41 -0.2528  0.0588  0.3116  1059.5135  0.176155 -386.120588 -386.111472 -386.110528 -386.154190  33.681 -1824.496223 -1836.550671 -1847.813202 -1691.827015
12277    gdb_12278                   CC1OC(CO)C1C       2.90929    1.566960    1.273610   2.7841   70.48 -0.2436  0.0700  0.3136  1052.2952  0.176228 -386.125976 -386.117001 -386.116057 -386.159749  32.966 -1827.877241 -1840.020168 -1851.282699 -1695.315337
12278    gdb_12279                   CC1OC(CO)C1O       2.98799    1.593710    1.312070   1.9230   63.54 -0.2525  0.0452  0.2977   996.6159  0.152615 -422.051372 -422.042668 -422.041724 -422.084879  31.693 -1644.729327 -1655.264576 -1665.341115 -1525.115444
12279    gdb_12280                   CCC1CC(C)C1C       3.55012    1.261280    1.056400   0.1282   85.28 -0.2744  0.0804  0.3548  1254.1362  0.222833 -314.275307 -314.265672 -314.264728 -314.309259  36.342 -2194.250253 -2209.534490 -2223.169006 -2035.570798
12280    gdb_12281                   CCC1CC(C)C1O       2.85668    1.462160    1.248590   1.3875   77.46 -0.2486  0.0635  0.3121  1120.3605  0.199564 -350.200931 -350.191569 -350.190625 -350.234692  34.996 -2011.245411 -2024.923225 -2037.371748 -1865.561039
12281    gdb_12282                   CCC1CC(O)C1C       3.67982    1.273790    1.071290   1.2657   78.10 -0.2506  0.0743  0.3249  1194.4219  0.199357 -350.200902 -350.191485 -350.190540 -350.234673  35.146 -2011.227213 -2024.870514 -2037.318410 -1865.549116
12282    gdb_12283                   CCC1CC(O)C1O       3.86468    1.299980    1.108600   1.1447   70.93 -0.2466  0.0569  0.3035  1134.5595  0.176225 -386.130021 -386.120985 -386.120041 -386.163659  33.445 -1830.415515 -1842.520164 -1853.782695 -1697.768898
12283    gdb_12284                   CCC1OC(C)C1C       3.15018    1.441870    1.177120   1.5980   78.28 -0.2374  0.0826  0.3200  1149.2025  0.198947 -350.204527 -350.195035 -350.194091 -350.239065  34.729 -2013.501933 -2027.098171 -2039.546695 -1868.305136
12284    gdb_12285                   CCC1OC(C)C1O       3.13149    1.489000    1.231660   0.3701   71.11 -0.2478  0.0542  0.3020  1085.1036  0.175441 -386.130579 -386.121323 -386.120378 -386.164978  33.468 -1830.765665 -1842.732262 -1853.994166 -1698.596582
12285    gdb_12286                   COC1CC(C)C1C       3.70420    1.349330    1.128750   1.0006   78.75 -0.2419  0.0803  0.3222  1161.7528  0.198923 -350.193001 -350.183566 -350.182622 -350.226862  34.717 -2006.269265 -2019.901270 -2032.349794 -1860.647644
12286    gdb_12287                   COC1CC(C)C1O       4.15442    1.388270    1.188310   1.8674   71.60 -0.2488  0.0700  0.3188  1085.2459  0.175944 -386.121362 -386.112398 -386.111454 -386.154885  32.997 -1824.981915 -1837.131744 -1848.394275 -1692.263134
12287    gdb_12288                   COC1CC(O)C1C       2.72943    1.730750    1.478050   2.4259   71.55 -0.2464  0.0733  0.3197   988.2571  0.175979 -386.119416 -386.110545 -386.109601 -386.152519  32.942 -1823.760782 -1835.968970 -1847.231501 -1690.778447
12288    gdb_12289                   COC1CC(O)C1O       4.25720    1.417900    1.214260   3.1758   63.96 -0.2454  0.0575  0.3029  1021.6849  0.153056 -422.048628 -422.040300 -422.039355 -422.081458  31.050 -1643.007442 -1653.778634 -1663.854546 -1522.968736
12289    gdb_12290                   OCC1CC(O)C1O       3.93874    1.313830    1.118650   1.8138   63.80 -0.2482  0.0569  0.3051  1074.2267  0.152744 -422.050108 -422.041226 -422.040282 -422.083760  32.215 -1643.936156 -1654.359708 -1664.436247 -1524.413261
12290    gdb_12291                  N=C1NC=CCC1=O       3.16154    2.345320    1.357480   5.1837   67.63 -0.2181 -0.0592  0.1589   848.4694  0.108405 -378.750293 -378.743235 -378.742291 -378.783294  26.037 -1432.285527 -1440.299445 -1448.004000 -1338.991882
12291    gdb_12292                C1C=CCC(=O)C1=O       2.98015    2.281060    1.379250   4.2380   63.25 -0.2389 -0.0786  0.1602   855.2242  0.106724 -382.575578 -382.568452 -382.567508 -382.607913  25.742 -1483.525402 -1491.497277 -1499.201832 -1390.174026
12292    gdb_12293                  N=C1NCC=CC1=O       3.24550    2.326190    1.366590   5.2941   67.73 -0.2290 -0.0736  0.1555   844.6567  0.109349 -378.758069 -378.751095 -378.750150 -378.790635  25.396 -1437.165037 -1445.231666 -1452.935594 -1343.598425
12293    gdb_12294              C1CC(=O)C(=O)C=C1       3.05422    2.281170    1.369770   5.4299   65.36 -0.2353 -0.0862  0.1491   854.1307  0.107848 -382.582994 -382.576153 -382.575209 -382.614381  25.255 -1488.179009 -1496.329723 -1504.034279 -1394.232754
12294    gdb_12295              C1C=CC(=O)C(=O)N1       3.19353    2.347950    1.364420   6.6651   62.97 -0.2412 -0.0765  0.1646   831.5248  0.097095 -398.652866 -398.646175 -398.645231 -398.684094  24.505 -1383.420147 -1390.775807 -1397.887367 -1295.751492
12295    gdb_12296                   N=C1NCCCC1=O       3.00939    2.211630    1.335850   5.7919   67.69 -0.2337 -0.0472  0.1866   895.2947  0.132625 -379.950051 -379.942785 -379.941841 -379.982035  27.228 -1557.292850 -1566.953351 -1575.843899 -1449.990066
12296    gdb_12297                   N=C1NCCNC1=O       3.15057    2.291810    1.375780   5.4396   64.11 -0.2341 -0.0280  0.2061   856.5523  0.122893 -396.028474 -396.021600 -396.020656 -396.059601  26.057 -1457.899817 -1466.917122 -1475.214673 -1356.436632
12297    gdb_12298                   N=C1NCCOC1=O       3.15275    2.361400    1.406020   5.0203   60.13 -0.2445 -0.0464  0.1981   831.1031  0.109940 -415.898887 -415.892140 -415.891196 -415.930040  25.092 -1388.853747 -1397.062192 -1404.766748 -1294.144441
12298    gdb_12299                   N=C1OCCCC1=O       3.00241    2.284020    1.359080   5.0918   63.55 -0.2544 -0.0639  0.1905   870.1483  0.119911 -399.825590 -399.818499 -399.817555 -399.857764  26.074 -1491.463391 -1500.345154 -1508.642705 -1391.017398
12299    gdb_12300                   N=C1OCCNC1=O       3.07842    2.369720    1.405140   6.0435   60.77 -0.2566 -0.0361  0.2205   834.4750  0.109399 -415.893922 -415.887044 -415.886100 -415.925376  25.366 -1385.738165 -1393.864406 -1401.568962 -1291.217739
12300    gdb_12301                   N=C1OCCOC1=N       3.02448    2.444610    1.458220   5.1710   61.78 -0.2616 -0.0366  0.2249   821.0453  0.108777 -415.865009 -415.858206 -415.857262 -415.896497  25.058 -1367.594997 -1375.768302 -1383.472857 -1273.095907
12301    gdb_12302                   N=C1OCCOC1=O       3.14531    2.437270    1.445200   4.4360   56.05 -0.2796 -0.0596  0.2200   803.6309  0.097145 -435.768878 -435.762312 -435.761368 -435.800005  23.950 -1319.542868 -1326.976340 -1334.087899 -1231.554811
12302    gdb_12303                   N=C1OCOCC1=O       3.10643    2.362800    1.414690   3.7198   56.20 -0.2627 -0.0769  0.1858   815.2946  0.096103 -435.744712 -435.737953 -435.737009 -435.776308  24.375 -1304.378485 -1311.690848 -1318.802407 -1216.684730
12303    gdb_12304               C1CCC(=O)C(=O)C1       2.85276    2.170410    1.346400   4.6639   65.04 -0.2326 -0.0695  0.1631   901.4333  0.131068 -383.785182 -383.777877 -383.776933 -383.817177  27.063 -1614.711179 -1624.347835 -1633.238382 -1507.775488
12304    gdb_12305               C1CC(=O)C(=O)NC1       3.01112    2.225400    1.339620   6.0137   62.52 -0.2392 -0.0591  0.1800   877.4563  0.120666 -399.854777 -399.847674 -399.846730 -399.886573  26.237 -1509.778496 -1518.652729 -1526.950280 -1409.095305
12305    gdb_12306               C1CC(=O)C(=O)OC1       3.01716    2.292370    1.367840   5.7750   58.28 -0.2566 -0.0780  0.1786   851.9065  0.107700 -419.724495 -419.717525 -419.716581 -419.756470  25.261 -1440.296307 -1448.365446 -1456.070001 -1346.463004
12306    gdb_12307                 C1CNCC(=O)C1=O       2.98018    2.202270    1.335400   4.9761   61.78 -0.2346 -0.0804  0.1543   879.4472  0.119682 -399.819729 -399.812549 -399.811605 -399.851786  26.389 -1487.785561 -1496.611475 -1504.909027 -1387.266149
12307    gdb_12308                 C1COCC(=O)C1=O       3.02759    2.218070    1.343920   3.7008   58.20 -0.2421 -0.0904  0.1517   858.8177  0.106938 -419.696699 -419.689646 -419.688702 -419.728650  25.557 -1422.854067 -1430.871122 -1438.575678 -1329.005704
12308    gdb_12309               C1C(=O)C(=O)OCO1       3.12302    2.370230    1.421020   4.4649   51.03 -0.2660 -0.0916  0.1744   798.1861  0.083844 -455.642499 -455.635841 -455.634897 -455.674024  23.570 -1252.509847 -1258.997035 -1265.515598 -1171.509102
12309    gdb_12310               C1CNC(=O)C(=O)N1       3.09347    2.304830    1.376760   6.9042   59.59 -0.2441 -0.0345  0.2096   843.8268  0.110021 -415.922024 -415.915103 -415.914159 -415.953385  25.586 -1403.372423 -1411.471681 -1419.176237 -1308.793639
12310    gdb_12311               C1COC(=O)C(=O)N1       3.09008    2.378140    1.417720   6.7076   55.62 -0.2605 -0.0508  0.2097   815.7771  0.097163 -435.793366 -435.786601 -435.785657 -435.824697  24.554 -1334.909308 -1342.217906 -1349.329465 -1247.049263
12311    gdb_12312               C1COC(=O)C(=O)O1       3.07360    2.462440    1.466650   5.8405   51.62 -0.2799 -0.0689  0.2110   786.6615  0.084514 -455.663971 -455.657446 -455.656502 -455.695114  23.323 -1265.983720 -1272.554367 -1279.072930 -1184.743267
12312    gdb_12313                  CC1=C(CCCC1)C       2.69173    1.954780    1.206200   0.0335   85.52 -0.2165  0.0378  0.2542  1077.1884  0.201249 -313.106425 -313.097732 -313.096788 -313.139207  33.190 -2088.617898 -2102.716143 -2115.164667 -1942.575219
12313    gdb_12314                  CC1=C(COCC1)C       2.78966    2.010090    1.236780   1.3987   78.50 -0.2250  0.0303  0.2553  1022.7229  0.177139 -349.023283 -349.014779 -349.013835 -349.056000  31.676 -1900.112312 -1912.551423 -1923.813955 -1767.143783
12314    gdb_12315                   CC1=CCCCC1=O       3.04054    2.045340    1.285770   3.2407   75.39 -0.2349 -0.0424  0.1925   962.3192  0.154793 -347.857093 -347.849396 -347.848451 -347.889004  29.117 -1796.169211 -1807.337617 -1817.413529 -1676.065871
12315    gdb_12316                   CC1=CCCNC1=O       3.11772    2.119520    1.319130   3.7195   71.61 -0.2382 -0.0247  0.2135   927.6248  0.144123 -363.921701 -363.914137 -363.913193 -363.953407  28.466 -1688.107142 -1698.469825 -1707.953369 -1574.252536
12316    gdb_12317                   CC1=CCCOC1=N       3.10088    2.175280    1.339460   3.0877   73.59 -0.2438 -0.0254  0.2185   919.5522  0.143731 -363.895274 -363.887838 -363.886894 -363.926854  28.169 -1671.523961 -1681.966966 -1691.450509 -1557.590290
12317    gdb_12318                   CC1=CCCOC1=O       3.13632    2.177270    1.352210   4.4519   67.82 -0.2619 -0.0391  0.2228   899.7058  0.131390 -383.795426 -383.788066 -383.787122 -383.827011  27.336 -1621.139381 -1630.741524 -1639.632071 -1513.946411
12318    gdb_12319                   CC1=CCNCC1=O       3.12871    2.077880    1.302990   3.4980   72.24 -0.2249 -0.0438  0.1810   934.2722  0.143242 -363.890860 -363.883235 -363.882291 -363.922718  28.494 -1668.754136 -1679.078542 -1688.562086 -1554.994912
12319    gdb_12320                   CC1=CCOCC1=O       3.18061    2.085050    1.312720   3.0065   68.45 -0.2345 -0.0526  0.1820   913.6645  0.130467 -383.768567 -383.761025 -383.760081 -383.800457  27.675 -1604.285117 -1613.773053 -1622.663600 -1497.283537
12320    gdb_12321                   CC1=CNCCC1=O       3.09811    2.101240    1.305160   4.8492   73.44 -0.2075 -0.0249  0.1826   930.5555  0.143942 -363.908840 -363.901229 -363.900284 -363.940555  28.678 -1680.036748 -1690.369939 -1699.852855 -1566.187790
12321    gdb_12322               C1CC(=O)C(=NC1)N       3.10968    2.198810    1.348860   1.0807   67.90 -0.2283 -0.0560  0.1722   889.6474  0.132504 -379.965348 -379.958069 -379.957125 -379.996675  28.024 -1566.891856 -1576.544199 -1585.434746 -1459.176798
12322    gdb_12323               C1CN=C(C(=O)N1)N       3.19516    2.271840    1.388880   1.9648   64.24 -0.2285 -0.0271  0.2014   855.3716  0.122164 -396.034244 -396.027188 -396.026244 -396.065258  27.144 -1461.520544 -1470.423642 -1478.721193 -1359.986451
12323    gdb_12324                   NC1=NCCOC1=N       3.16900    2.334130    1.414860   1.0787   65.89 -0.2324 -0.0303  0.2022   847.0920  0.121696 -396.007666 -396.000720 -395.999776 -396.038641  26.797 -1444.842610 -1453.814734 -1462.112285 -1343.284043
12324    gdb_12325               C1COC(=O)C(=N1)N       3.19608    2.342960    1.425970   1.9965   60.50 -0.2433 -0.0450  0.1984   828.0618  0.109447 -415.906226 -415.899388 -415.898444 -415.937116  25.959 -1393.459036 -1401.610377 -1409.314933 -1298.584695
12325    gdb_12326                   CC1C=CCCC1=O       2.73004    2.163730    1.414740   2.6597   73.35 -0.2344 -0.0118  0.2226   924.7665  0.154584 -347.844524 -347.836792 -347.835848 -347.876768  29.107 -1788.282051 -1799.428493 -1809.505033 -1668.387671
12326    gdb_12327                   CC1C=CCNC1=O       2.94304    2.203810    1.360270   3.5092   70.68 -0.2387  0.0135  0.2521   911.2822  0.143965 -363.913951 -363.906341 -363.905397 -363.946273  28.322 -1683.243947 -1693.577765 -1703.061309 -1569.775887
12327    gdb_12328                   CC1C=CCOC1=N       2.81033    2.289400    1.444070   2.9337   71.61 -0.2508  0.0121  0.2629   892.3745  0.143177 -363.881658 -363.873936 -363.872992 -363.914574  28.267 -1662.979799 -1673.243336 -1682.726879 -1549.884479
12328    gdb_12329                   CC1C=CCOC1=O       2.96792    2.260550    1.375950   4.0563   66.81 -0.2606  0.0033  0.2639   889.1337  0.130910 -383.784211 -383.776637 -383.775693 -383.817353  27.375 -1614.101868 -1623.569723 -1632.460271 -1507.885929
12329    gdb_12330                   CC1N=COCC1=O       2.90928    2.286690    1.443000   1.3947   62.02 -0.2385 -0.0358  0.2027   852.7341  0.118957 -399.824357 -399.816816 -399.815872 -399.857402  26.667 -1490.689673 -1499.289056 -1507.586607 -1390.790240
12330    gdb_12331                   CN1C=CCCC1=O       3.17836    2.171800    1.348470   2.8777   71.75 -0.2115 -0.0016  0.2099   909.0287  0.143800 -363.915232 -363.907628 -363.906684 -363.947256  28.120 -1684.047786 -1694.385369 -1703.868913 -1570.392728
12331    gdb_12332                   CN1C=CCNC1=O       3.30225    2.221560    1.351150   3.0371   68.47 -0.2036  0.0137  0.2173   886.9401  0.132398 -379.974037 -379.966129 -379.965185 -380.007694  27.735 -1572.344281 -1581.601922 -1590.492469 -1466.091320
12332    gdb_12333                   CN1C=CCOC1=O       3.30434    2.308880    1.399990   4.1963   64.39 -0.2211 -0.0016  0.2195   853.1929  0.119823 -399.845225 -399.837731 -399.836787 -399.877667  26.501 -1503.784530 -1512.413407 -1520.710958 -1403.506710
12333    gdb_12334                   NC1C=CCOC1=O       3.11549    2.253630    1.365820   3.4158   62.73 -0.2465 -0.0053  0.2412   865.0557  0.120235 -399.828442 -399.821117 -399.820173 -399.860566  26.849 -1493.253047 -1501.987972 -1510.285524 -1392.775678
12334    gdb_12335                   OC1C=CCCC1=O       2.62675    2.269690    1.525530   4.0745   66.29 -0.2320 -0.0213  0.2107   861.4006  0.131102 -383.763768 -383.756239 -383.755295 -383.795769  27.961 -1601.273701 -1610.769795 -1619.660342 -1494.341775
12335    gdb_12336                   OC1C=CCNC1=O       3.20206    2.210890    1.360690   4.1527   62.82 -0.2463  0.0053  0.2516   862.7181  0.120624 -399.839322 -399.832279 -399.831335 -399.870775  26.666 -1500.080345 -1508.992228 -1517.289779 -1399.181918
12336    gdb_12337                   OC1C=CCOC1=N       3.21896    2.248740    1.400910   3.2855   63.50 -0.2599 -0.0040  0.2559   849.3047  0.119798 -399.809232 -399.802213 -399.801269 -399.840621  26.654 -1481.198599 -1490.125542 -1498.423094 -1380.260011
12337    gdb_12338                   OC1C=CCOC1=O       3.24422    2.265920    1.405350   3.7708   58.69 -0.2636 -0.0120  0.2516   831.7686  0.107576 -419.709598 -419.702697 -419.701753 -419.740973  25.741 -1430.948306 -1439.060742 -1446.765298 -1336.738497
12338    gdb_12339                   CC1CC=CCC1=O       2.99522    2.087600    1.330680   2.5983   72.89 -0.2357 -0.0109  0.2248   940.2492  0.154202 -347.846738 -347.838984 -347.838040 -347.878838  29.253 -1789.671356 -1800.803993 -1810.880532 -1669.686615
12339    gdb_12340                   CC1CC=CNC1=O       3.07106    2.188580    1.332960   2.8557   70.40 -0.2166 -0.0026  0.2140   910.7283  0.143841 -363.921144 -363.913649 -363.912705 -363.952802  28.552 -1687.757619 -1698.163601 -1707.647144 -1573.872893
12340    gdb_12341                   CC1CN=COC1=O       2.93020    2.304660    1.628290   2.1837   61.32 -0.2766 -0.0273  0.2493   810.8248  0.119827 -399.847998 -399.840856 -399.839911 -399.879466  26.171 -1505.524613 -1514.374372 -1522.671296 -1404.635598
12341    gdb_12342                   CC1OC=NCC1=O       2.86512    2.325720    1.509270   1.7271   61.54 -0.2383 -0.0353  0.2030   836.3289  0.118781 -399.826916 -399.819373 -399.818429 -399.860135  26.721 -1492.295468 -1500.893596 -1509.191148 -1392.505222
12342    gdb_12343                   CN1CC=CCC1=O       3.13436    2.189510    1.320410   3.4385   70.94 -0.2362  0.0154  0.2516   915.7388  0.143464 -363.909876 -363.902167 -363.901222 -363.942221  28.062 -1680.686848 -1690.958542 -1700.441458 -1567.233220
12343    gdb_12344                   CN1CC=CNC1=O       3.21401    2.295720    1.361840   3.0377   67.58 -0.2079  0.0151  0.2230   877.4043  0.132311 -379.975206 -379.967393 -379.966449 -380.008529  27.815 -1573.077839 -1582.395093 -1591.285640 -1466.615290
12344    gdb_12345                   NC1CN=COC1=O       3.17863    2.294460    1.399480   0.8572   57.97 -0.2582 -0.0313  0.2268   831.0703  0.108880 -415.893273 -415.886181 -415.885237 -415.924737  25.842 -1385.330912 -1393.322866 -1401.027422 -1290.816761
12345    gdb_12346                   OC1CC=CCC1=O       3.12190    2.132980    1.360440   2.8022   65.76 -0.2552 -0.0273  0.2278   884.2530  0.131163 -383.774813 -383.767657 -383.766713 -383.806216  27.420 -1608.204538 -1617.934693 -1626.825240 -1500.897362
12346    gdb_12347                   OC1CC=CNC1=O       3.21230    2.236250    1.371960   3.5883   63.14 -0.2288 -0.0152  0.2136   853.0090  0.120797 -399.848134 -399.841229 -399.840285 -399.879090  26.731 -1505.609954 -1514.608433 -1522.905985 -1404.399655
12347    gdb_12348                   OC1CN=CNC1=N       3.27375    2.235950    1.385290   4.0405   64.29 -0.2475 -0.0184  0.2291   845.4506  0.121394 -396.001485 -395.994530 -395.993586 -396.032507  26.707 -1440.963977 -1449.930453 -1458.228005 -1339.434903
12348    gdb_12349                   OC1CN=CNC1=O       3.28657    2.255120    1.392040   2.6632   59.00 -0.2597 -0.0328  0.2268   826.8278  0.109241 -415.903218 -415.896415 -415.895471 -415.934187  25.650 -1391.571489 -1399.744793 -1407.449349 -1296.746721
12349    gdb_12350                   OC1CN=COC1=O       3.29606    2.314100    1.424840   1.2377   54.52 -0.2768 -0.0410  0.2359   802.3532  0.096319 -435.773484 -435.766788 -435.765844 -435.804438  24.727 -1322.433174 -1329.785070 -1336.896629 -1234.336558
12350    gdb_12351                    CC1CC=CCC1C       2.75448    1.946990    1.456250   0.2201   82.42 -0.2346  0.0336  0.2682   988.2450  0.201678 -313.097988 -313.089685 -313.088741 -313.130010  32.731 -2083.323605 -2097.666578 -2110.115102 -1936.804018
12351    gdb_12352                    CC1CC=CCC1O       2.91056    1.979120    1.496840   1.4784   75.47 -0.2446  0.0220  0.2666   935.3141  0.178359 -349.026763 -349.018793 -349.017848 -349.058500  31.348 -1902.296044 -1915.070244 -1926.332148 -1768.712555
12352    gdb_12353                    CC1CN=COC1C       2.90989    2.083700    1.502640   2.3569   71.11 -0.2422  0.0331  0.2753   910.5763  0.166771 -365.087169 -365.079272 -365.078328 -365.119046  30.047 -1791.597181 -1803.528009 -1814.197545 -1664.478918
12353    gdb_12354                    CC1OC=NCC1O       3.08151    2.138190    1.578930   1.4921   64.42 -0.2495  0.0172  0.2668   851.8306  0.142913 -401.014187 -401.006409 -401.005464 -401.046202  28.894 -1609.467086 -1619.694855 -1629.177771 -1495.550357
12354    gdb_12355                    OC1CC=CCC1O       2.98252    2.019780    1.513960   2.2641   68.10 -0.2514  0.0158  0.2671   884.8187  0.155260 -384.954115 -384.946569 -384.945625 -384.985575  29.728 -1720.375537 -1731.638068 -1741.714608 -1599.733167
12355    gdb_12356                   CC1CCC=CC1=O       2.77712    2.165200    1.490930   3.5533   74.00 -0.2331 -0.0471  0.1859   899.8809  0.155166 -347.849595 -347.842055 -347.841111 -347.881292  28.817 -1791.464149 -1802.731073 -1812.807613 -1671.226522
12356    gdb_12357                   CC1CNC=CC1=O       3.10427    2.142100    1.322130   5.0692   72.15 -0.2157 -0.0257  0.1900   914.0554  0.144071 -363.906277 -363.898799 -363.897855 -363.937819  28.498 -1678.428443 -1688.845092 -1698.328636 -1564.470926
12357    gdb_12358                   CC1NCC=CC1=O       2.82772    2.220020    1.522720   3.1222   70.36 -0.2140 -0.0508  0.1632   870.2413  0.143809 -363.886178 -363.878726 -363.877782 -363.917814  28.295 -1665.816139 -1676.249104 -1685.732647 -1551.917608
12358    gdb_12359                   CC1OCC=CC1=O       2.87810    2.281650    1.525860   3.2419   67.22 -0.2336 -0.0564  0.1772   850.4629  0.130710 -383.765064 -383.757696 -383.756752 -383.796701  27.502 -1602.086953 -1611.684075 -1620.574623 -1494.926613
12359    gdb_12360                   CN1CCC=CC1=O       3.17392    2.183320    1.346380   4.0169   71.61 -0.2319 -0.0293  0.2026   907.5683  0.144054 -363.910936 -363.903415 -363.902471 -363.942691  27.875 -1681.352007 -1691.741674 -1701.225217 -1567.528150
12360    gdb_12361                   OC1CCC=CC1=O       2.89723    2.224660    1.516430   2.5571   67.51 -0.2351 -0.0547  0.1804   851.2648  0.131726 -383.773664 -383.766418 -383.765474 -383.805239  27.435 -1607.483530 -1617.157209 -1626.047756 -1500.284285
12361    gdb_12362                   OC1CNC=CC1=O       3.27467    2.184380    1.362850   5.1203   65.12 -0.2250 -0.0389  0.1860   855.0505  0.121117 -399.835108 -399.828257 -399.827313 -399.865933  26.538 -1497.436022 -1506.468386 -1514.765938 -1396.143519
12362    gdb_12363                    CC1C=CCCC1O       2.83346    2.006470    1.379330   1.4297   76.18 -0.2390  0.0297  0.2686   960.8758  0.178284 -349.024405 -349.016305 -349.015361 -349.056356  31.537 -1900.816377 -1913.509002 -1924.771533 -1767.367176
12363    gdb_12364                    CC1CCC=CC1C       2.73991    1.973370    1.350920   0.1952   83.24 -0.2353  0.0330  0.2684  1015.0169  0.201857 -313.097911 -313.089645 -313.088701 -313.129931  32.672 -2083.275287 -2097.641478 -2110.090001 -1936.754445
12364    gdb_12365                    CC1CCC=CC1O       2.84676    2.005100    1.381100   1.7555   76.10 -0.2480  0.0144  0.2625   963.3501  0.178318 -349.025717 -349.017625 -349.016681 -349.057687  31.501 -1901.639669 -1914.337314 -1925.599845 -1768.202390
12365    gdb_12366                    CC1COC=NC1C       2.96931    2.078410    1.533730   2.0410   71.28 -0.2444  0.0249  0.2693   902.0435  0.166709 -365.084522 -365.076594 -365.075650 -365.116463  30.028 -1789.936165 -1801.847540 -1812.517076 -1662.858062
12366    gdb_12367                    CC1N=COCC1O       3.10919    2.108330    1.564230   1.4048   64.47 -0.2485  0.0147  0.2632   855.6710  0.142955 -401.010975 -401.003156 -401.002211 -401.043242  28.895 -1607.451527 -1617.653569 -1627.136485 -1493.692931
12367    gdb_12368                    CC1OCC=CC1C       2.81281    2.120930    1.440160   1.0472   76.57 -0.2406  0.0250  0.2657   946.5739  0.177706 -349.019033 -349.011009 -349.010064 -349.050871  31.169 -1897.445399 -1910.185714 -1921.447618 -1763.925289
12368    gdb_12369                    CC1OCC=CC1O       2.93783    2.151070    1.469450   1.8073   69.27 -0.2424  0.0095  0.2519   896.7856  0.154214 -384.946158 -384.938373 -384.937429 -384.977914  29.861 -1715.382448 -1726.495005 -1736.571544 -1594.925820
12369    gdb_12370                    OC1CCC=CC1O       2.96793    2.034760    1.404290   2.7140   68.79 -0.2508  0.0032  0.2539   909.8828  0.155415 -384.954299 -384.946782 -384.945837 -384.985705  29.691 -1720.490999 -1731.771728 -1741.847640 -1599.814743
12370    gdb_12371                    CC1=CCCCC1O       2.75510    2.019540    1.349950   1.5294   77.02 -0.2377  0.0222  0.2599   981.4125  0.178275 -349.030348 -349.022190 -349.021246 -349.062432  31.607 -1904.545663 -1917.201892 -1928.464424 -1771.179921
12371    gdb_12372                    CC1=CCOCC1O       2.90242    2.072510    1.408720   1.7539   70.03 -0.2406  0.0162  0.2568   922.9674  0.154400 -384.947299 -384.939471 -384.938527 -384.979145  29.791 -1716.098436 -1727.184010 -1737.260549 -1595.698284
12372    gdb_12373                    CC1CCCC=C1C       2.77643    1.927590    1.239210   0.2159   84.48 -0.2249  0.0340  0.2589  1060.0840  0.201738 -313.103226 -313.094880 -313.093936 -313.135478  32.787 -2086.610497 -2100.926487 -2113.375011 -1940.235238
12373    gdb_12374                    CC1COCC=C1C       2.89874    1.975130    1.266330   1.3800   77.40 -0.2329  0.0269  0.2597  1007.0009  0.177687 -349.019518 -349.011378 -349.010434 -349.051646  31.263 -1897.749741 -1910.417265 -1921.679797 -1764.411608
12374    gdb_12375                    CC1OCCC=C1C       2.82453    2.058080    1.308750   1.0931   77.84 -0.2335  0.0272  0.2607   993.7366  0.177469 -349.023948 -349.015778 -349.014834 -349.056108  31.396 -1900.529606 -1913.178305 -1924.440836 -1767.211554
12375    gdb_12376                    CC1CCCCC1=O       2.86462    1.986270    1.287150   2.8632   74.66 -0.2332 -0.0091  0.2242   994.0905  0.178537 -349.055240 -349.047299 -349.046355 -349.087361  30.524 -1920.165617 -1932.958016 -1944.220547 -1786.823092
12376    gdb_12377                    CC1CCCNC1=O       2.92047    2.045720    1.288060   3.6911   71.80 -0.2349  0.0310  0.2659   970.4567  0.168012 -365.122167 -365.114341 -365.113397 -365.154355  29.751 -1813.558741 -1825.534123 -1836.203658 -1686.635633
12377    gdb_12378                    CC1CCCOC1=N       2.90488    2.106230    1.306670   2.9933   72.72 -0.2544  0.0220  0.2764   961.7727  0.167362 -365.092021 -365.084254 -365.083310 -365.124098  29.629 -1794.641855 -1806.654259 -1817.323795 -1667.649093
12378    gdb_12379                    CC1CCCOC1=O       2.92216    2.105080    1.310590   4.2778   67.83 -0.2570  0.0118  0.2689   945.3049  0.155078 -384.993545 -384.985841 -384.984897 -385.025793  28.780 -1745.118217 -1756.281602 -1766.358141 -1624.970324
12379    gdb_12380                    CC1CCNCC1=O       2.93263    2.021900    1.293380   3.2187   71.53 -0.2222 -0.0117  0.2106   968.7460  0.167054 -365.089682 -365.081820 -365.080876 -365.121781  29.895 -1793.174111 -1805.126902 -1815.796438 -1666.195155
12380    gdb_12381                    CC1CCOCC1=O       2.97685    2.029800    1.298730   2.7960   67.84 -0.2315 -0.0210  0.2105   949.1463  0.154233 -384.967402 -384.959620 -384.958676 -384.999553  29.111 -1728.713249 -1739.827688 -1749.904228 -1608.504487
12381    gdb_12382                    CC1COCCC1=O       2.96492    2.054020    1.321530   1.5274   67.85 -0.2417 -0.0171  0.2245   939.2642  0.154568 -384.971617 -384.963886 -384.962942 -385.003657  28.985 -1731.358199 -1742.504642 -1752.581181 -1611.079784
12382    gdb_12383                    CC1COCOC1=N       3.01143    2.178270    1.345600   1.7583   65.26 -0.2646  0.0126  0.2772   907.0988  0.143706 -401.014404 -401.006931 -401.005987 -401.046273  27.886 -1609.603256 -1620.022415 -1629.505959 -1495.594910
12383    gdb_12384                    CC1COCOC1=O       2.85502    2.290860    1.494970   3.3955   60.48 -0.2659  0.0045  0.2704   852.5555  0.131534 -420.914026 -420.906661 -420.905717 -420.945952  26.908 -1558.886096 -1568.484473 -1577.375021 -1451.651083
12384    gdb_12385                    CC1NCCCC1=O       2.90811    2.066550    1.307110   3.1761   71.76 -0.2217 -0.0113  0.2103   963.4671  0.166920 -365.092195 -365.084332 -365.083388 -365.124301  29.973 -1794.751041 -1806.703205 -1817.372741 -1667.776477
12385    gdb_12386                    CC1NCCNC1=O       2.95891    2.135570    1.328540   3.7685   68.93 -0.2276  0.0313  0.2589   933.5304  0.156651 -381.160218 -381.152569 -381.151625 -381.192144  29.078 -1688.831914 -1700.029185 -1710.105725 -1568.121773
12386    gdb_12387                    CC1NCCOC1=N       2.94561    2.195760    1.338390   3.1612   69.84 -0.2340  0.0231  0.2572   928.2047  0.156090 -381.129688 -381.122090 -381.121146 -381.161588  28.894 -1669.674065 -1680.903338 -1690.979878 -1548.947608
12387    gdb_12388                    CC1NCCOC1=O       2.95749    2.196140    1.352800   4.4584   64.97 -0.2400  0.0120  0.2520   908.9233  0.143808 -401.031457 -401.023953 -401.023009 -401.063394  28.035 -1620.304167 -1630.703873 -1640.187417 -1506.338492
12388    gdb_12389                    CC1OCCCC1=O       2.90824    2.127380    1.327140   2.7010   68.18 -0.2296 -0.0198  0.2098   938.9512  0.154080 -384.971381 -384.963589 -384.962645 -385.003555  29.220 -1731.210107 -1742.318272 -1752.394811 -1611.015778
12389    gdb_12390                    CC1OCCNC1=O       2.94297    2.202510    1.361680   3.3869   65.22 -0.2345  0.0262  0.2607   905.9500  0.143728 -401.039882 -401.032285 -401.031341 -401.071859  28.382 -1625.590930 -1635.932278 -1645.415822 -1511.650356
12390    gdb_12391                    CC1OCCOC1=N       2.93566    2.262730    1.363800   2.6348   66.27 -0.2541  0.0171  0.2712   903.0668  0.143170 -401.009214 -401.001667 -401.000723 -401.041229  28.172 -1606.346484 -1616.719208 -1626.202751 -1492.429755
12391    gdb_12392                    CC1OCCOC1=O       2.92862    2.269470    1.391250   3.4469   61.31 -0.2518  0.0059  0.2576   880.6504  0.130901 -420.910822 -420.903382 -420.902438 -420.942802  27.305 -1556.875557 -1566.426871 -1575.317419 -1449.674429
12392    gdb_12393                    CC1OCOCC1=O       3.00019    2.184330    1.350170   1.9335   60.74 -0.2377 -0.0328  0.2048   891.7779  0.130192 -420.890041 -420.882510 -420.881565 -420.922144  27.550 -1543.835292 -1553.329504 -1562.219424 -1436.711348
12393    gdb_12394                    CN1CCCCC1=O       2.99598    2.066480    1.297700   3.6875   72.58 -0.2317  0.0337  0.2654   964.2330  0.167729 -365.116932 -365.109018 -365.108074 -365.149259  29.427 -1810.273731 -1822.193892 -1832.863428 -1683.437847
12394    gdb_12395                    CN1CCCNC1=O       3.08639    2.140430    1.329840   3.9897   69.26 -0.2254  0.0602  0.2857   929.8400  0.156570 -381.175749 -381.167809 -381.166865 -381.208204  28.995 -1698.577757 -1709.592422 -1719.668962 -1578.199568
12395    gdb_12396                    CN1CCCOC1=O       3.08725    2.210720    1.364350   5.0219   65.47 -0.2397  0.0551  0.2949   901.2902  0.144105 -401.049534 -401.041881 -401.040937 -401.081765  27.652 -1631.647647 -1641.953855 -1651.437398 -1517.866460
12396    gdb_12397                    CN1CCNCC1=O       3.06076    2.088020    1.314000   3.6040   68.83 -0.2148  0.0311  0.2459   936.5267  0.156532 -381.152584 -381.144785 -381.143841 -381.184767  28.794 -1684.041511 -1695.144655 -1705.221195 -1563.492639
12397    gdb_12398                    CN1CCOCC1=O       3.12605    2.115280    1.330890   3.5020   65.63 -0.2359  0.0273  0.2632   912.7060  0.143707 -401.031240 -401.023576 -401.022632 -401.063310  27.899 -1620.167997 -1630.467302 -1639.950846 -1506.285781
12398    gdb_12399                    NC1CCCOC1=O       2.95187    2.133380    1.320320   3.6696   64.07 -0.2433  0.0061  0.2494   917.1771  0.144486 -401.037707 -401.030171 -401.029227 -401.069651  28.227 -1624.226098 -1634.605724 -1644.089268 -1510.264816
12399    gdb_12400                    NC1COCOC1=O       3.05849    2.205600    1.362370   2.4680   56.81 -0.2528 -0.0036  0.2492   863.0721  0.120703 -436.958614 -436.951320 -436.950376 -436.990404  26.581 -1438.261296 -1447.015046 -1455.312598 -1337.318315
12400    gdb_12401                    OC1CCCCC1=O       2.97496    2.027180    1.319100   3.1549   67.57 -0.2558 -0.0247  0.2312   936.3370  0.155326 -384.983886 -384.976485 -384.975541 -385.015413  28.797 -1739.057107 -1750.410628 -1760.487167 -1618.456780
12401    gdb_12402                    OC1CCCNC1=O       3.06143    2.086610    1.314710   4.1551   64.50 -0.2475  0.0169  0.2644   914.1199  0.144985 -401.049962 -401.042720 -401.041776 -401.081410  27.904 -1631.916221 -1642.480335 -1651.963878 -1517.643694
12402    gdb_12403                    OC1CCCOC1=N       3.02384    2.145610    1.336270   3.2454   65.50 -0.2607  0.0113  0.2720   905.8709  0.144177 -401.020462 -401.013209 -401.012265 -401.051905  27.982 -1613.404705 -1623.961917 -1633.445460 -1499.129041
12403    gdb_12404                    OC1CCCOC1=O       3.05054    2.149720    1.337220   3.8428   60.63 -0.2660 -0.0023  0.2637   889.9596  0.131950 -420.919865 -420.912699 -420.911754 -420.951352  27.092 -1562.550121 -1572.273373 -1581.163293 -1455.039631
12404    gdb_12405                    OC1CCNCC1=O       3.05018    2.066130    1.330510   3.5014   64.45 -0.2344 -0.0270  0.2074   909.6045  0.143881 -401.017349 -401.010037 -401.009093 -401.048792  28.174 -1611.451270 -1621.971458 -1631.455002 -1497.175606
12405    gdb_12406                    OC1CCOCC1=O       3.10192    2.074720    1.338660   2.3070   60.89 -0.2486 -0.0364  0.2122   889.2237  0.131121 -420.894324 -420.887111 -420.886166 -420.925755  27.346 -1546.522913 -1556.216672 -1565.106592 -1438.977283
12406    gdb_12407                    OC1COCCC1=O       3.09353    2.096650    1.362930   2.2012   60.90 -0.2627 -0.0324  0.2303   879.9704  0.131526 -420.898636 -420.891519 -420.890575 -420.929932  27.152 -1549.228732 -1558.982732 -1567.873280 -1441.598389
12407    gdb_12408                    OC1COCOC1=N       3.15286    2.215720    1.379910   2.1436   58.12 -0.2697  0.0014  0.2711   851.0089  0.120439 -436.940750 -436.933776 -436.932832 -436.971986  26.306 -1427.051475 -1436.006028 -1444.303580 -1325.760855
12408    gdb_12409                    OC1COCOC1=O       3.15775    2.234880    1.428120   2.9003   53.21 -0.2831 -0.0067  0.2764   823.6850  0.108064 -456.838417 -456.831468 -456.830524 -456.869882  25.451 -1375.107535 -1383.189223 -1390.893779 -1280.698178
12409    gdb_12410                     CC1CCCCC1C       2.61912    1.888290    1.355010   0.0798   84.20 -0.2835  0.0775  0.3610  1053.5916  0.225590 -314.305264 -314.296681 -314.295737 -314.337521  34.201 -2213.048540 -2228.992917 -2242.627432 -2053.305457
12410    gdb_12411                     CC1CCCCC1O       2.73389    1.917860    1.387040   1.6231   77.16 -0.2561  0.0624  0.3185  1001.5931  0.202174 -350.233783 -350.225464 -350.224520 -350.265782  32.963 -2031.860337 -2046.192642 -2058.641166 -1885.070294
12411    gdb_12412                     CC1CCCOC1C       2.70952    2.013300    1.431760   1.1561   77.65 -0.2410  0.0805  0.3216   987.3607  0.201750 -350.227839 -350.219560 -350.218616 -350.259842  32.563 -2028.130423 -2042.487829 -2054.936353 -1881.342891
12412    gdb_12413                     CC1CCOCC1C       2.75739    1.933540    1.399200   1.2950   77.51 -0.2429  0.0801  0.3231   996.9684  0.201893 -350.223865 -350.215588 -350.214644 -350.255905  32.445 -2025.636703 -2039.995363 -2052.443887 -1878.872388
12413    gdb_12414                     CC1CCOCC1O       2.91803    1.968110    1.454190   1.7597   70.38 -0.2475  0.0767  0.3242   938.7038  0.178730 -386.153341 -386.145487 -386.144543 -386.184978  30.894 -1845.049025 -1857.895389 -1869.157921 -1711.146762
12414    gdb_12415                     CC1COCCC1O       2.85394    1.997180    1.439250   1.9723   70.52 -0.2376  0.0639  0.3016   942.8043  0.178303 -386.151437 -386.143354 -386.142410 -386.183300  31.343 -1843.854248 -1856.556913 -1867.819444 -1710.093802
12415    gdb_12416                     CC1COCOC1C       2.85414    2.064150    1.476830   1.7262   70.48 -0.2558  0.0831  0.3388   932.7020  0.178182 -386.152288 -386.144333 -386.143389 -386.184078  30.704 -1844.388258 -1857.171244 -1868.433775 -1710.582004
12416    gdb_12417                     CC1OCCCC1O       2.87408    2.029330    1.486160   1.7644   70.56 -0.2454  0.0774  0.3227   931.5497  0.178609 -386.156972 -386.149114 -386.148169 -386.188593  30.996 -1847.327510 -1860.171364 -1871.433268 -1713.415207
12417    gdb_12418                     CC1OCCOC1C       2.80686    2.102610    1.478190   0.2107   70.86 -0.2311  0.0867  0.3178   933.1729  0.177780 -386.146049 -386.138024 -386.137080 -386.177848  31.112 -1840.473229 -1853.212290 -1864.474821 -1706.672623
12418    gdb_12419                     CC1OCOCC1O       3.00832    2.096750    1.521540   1.8564   63.44 -0.2496  0.0829  0.3325   879.9329  0.154675 -422.081012 -422.073352 -422.072408 -422.112552  29.392 -1663.328694 -1674.519062 -1684.595601 -1542.480500
12419    gdb_12420                     OC1CCCCC1O       2.84329    1.954800    1.426750   2.4664   70.00 -0.2500  0.0598  0.3097   943.5950  0.178948 -386.162844 -386.154895 -386.153951 -386.194530  31.497 -1851.012243 -1863.798994 -1875.061525 -1717.140728
12420    gdb_12421                     OC1CCOCC1O       2.99196    2.010820    1.478000   1.6806   62.99 -0.2547  0.0712  0.3259   885.4422  0.155675 -422.080994 -422.073614 -422.072670 -422.112256  29.200 -1663.317399 -1674.683469 -1684.760009 -1542.294758
12421    gdb_12422                C1CC=CC(=O)C=C1       3.43108    1.956460    1.300490   4.1284   74.37 -0.2422 -0.0632  0.1790   917.1622  0.132505 -346.635508 -346.628540 -346.627595 -346.666991  26.372 -1657.465250 -1667.314003 -1676.203923 -1550.464297
12422    gdb_12423                C1C=CC(=O)C=CN1       3.58725    1.999860    1.342000   5.7965   71.73 -0.2162 -0.0470  0.1692   877.6563  0.121458 -362.687404 -362.680502 -362.679558 -362.718543  26.123 -1541.426285 -1550.427274 -1558.724826 -1440.586844
12423    gdb_12424                  C1C=CC=CCC1=O       3.29833    2.070700    1.422300   2.5311   73.41 -0.2281 -0.0307  0.1974   871.8401  0.131657 -346.636928 -346.629924 -346.628980 -346.668606  26.644 -1658.356312 -1668.182476 -1677.073023 -1551.477724
12424    gdb_12425                  C1C=CC=CNC1=O       3.60373    2.074970    1.425640   2.8842   71.10 -0.2142 -0.0244  0.1898   846.2750  0.121683 -362.715676 -362.709090 -362.708146 -362.746320  25.630 -1559.167220 -1568.366502 -1576.664053 -1458.017161
12425    gdb_12426                C1=CNC(=O)NC=C1       3.83161    2.084410    1.383430   2.0008   67.38 -0.1951 -0.0293  0.1658   838.3000  0.110545 -378.774679 -378.768029 -378.767085 -378.805582  25.351 -1447.587962 -1455.857903 -1463.562459 -1352.977802
12426    gdb_12427                C1C=CCC(=O)C=C1       3.41519    1.994690    1.360200   3.5734   72.58 -0.2308 -0.0485  0.1823   893.0875  0.131679 -346.631402 -346.624327 -346.623383 -346.662997  26.740 -1654.888698 -1664.670308 -1673.560855 -1547.958026
12427    gdb_12428                C1C=CC(=O)NC=C1       3.59358    2.020610    1.353700   3.4077   70.17 -0.2210 -0.0353  0.1857   875.0528  0.121319 -362.704499 -362.697561 -362.696617 -362.736490  25.902 -1552.153552 -1561.131950 -1569.429502 -1451.848748
12428    gdb_12429                C1C=CC(=O)NC=N1       3.75780    2.057070    1.400390   1.3814   65.80 -0.2558 -0.0504  0.2054   836.3823  0.109957 -378.760028 -378.753414 -378.752470 -378.791065  24.620 -1438.394328 -1446.686859 -1454.391414 -1343.868254
12429    gdb_12430                C1C=CC(=O)OC=N1       3.80699    2.096470    1.424660   2.9288   61.56 -0.2699 -0.0614  0.2084   814.8254  0.096540 -398.628726 -398.622061 -398.621117 -398.660215  23.976 -1368.272079 -1375.644055 -1382.755615 -1280.767204
12430    gdb_12431                  N=C1OCC=CC=C1       3.77470    2.048270    1.405530   3.2326   73.71 -0.2324 -0.0597  0.1727   854.9517  0.121262 -362.676969 -362.670380 -362.669435 -362.707738  25.389 -1534.878229 -1544.075628 -1552.372552 -1433.806609
12431    gdb_12432                C1CC(=O)C=CC=C1       3.49050    1.959460    1.317820   3.4766   75.69 -0.2397 -0.0704  0.1693   904.6163  0.132469 -346.639983 -346.633069 -346.632124 -346.671318  26.328 -1660.273352 -1670.155992 -1679.045912 -1553.179529
12432    gdb_12433                C1C=CC=CC(=O)N1       3.65750    2.015620    1.392900   4.0171   70.45 -0.2342 -0.0541  0.1802   860.3562  0.121509 -362.703453 -362.696680 -362.695735 -362.734428  25.891 -1551.497177 -1560.579115 -1568.876039 -1450.554824
12433    gdb_12434                C1C=CC=CC(=O)O1       3.73977    2.073800    1.439990   4.6572   66.85 -0.2507 -0.0689  0.1818   828.2158  0.109013 -382.576487 -382.570051 -382.569106 -382.607137  24.470 -1484.095808 -1492.500664 -1500.204592 -1389.687079
12434    gdb_12435                   N=C1CCC=CCO1       3.43584    1.981620    1.355730   2.8085   70.87 -0.2547 -0.0043  0.2504   905.7252  0.144129 -363.869748 -363.862481 -363.861537 -363.901594  27.458 -1655.506166 -1666.055220 -1675.538764 -1541.739412
12435    gdb_12436                   N=C1OCC=CCO1       3.73128    2.057130    1.413640   4.3402   64.12 -0.2563 -0.0223  0.2339   849.4944  0.119956 -399.789745 -399.782719 -399.781774 -399.821539  25.913 -1468.970331 -1477.892882 -1486.189806 -1368.285885
12436    gdb_12437                 C1CC(=O)CCC=C1       3.06576    1.997990    1.351000   2.6852   73.00 -0.2362 -0.0112  0.2250   929.2497  0.155631 -347.836759 -347.829303 -347.828359 -347.868884  28.205 -1783.409443 -1794.729078 -1804.805618 -1663.440390
12437    gdb_12438                 C1CC(=O)NCC=C1       3.39657    1.914370    1.332930   3.6026   69.72 -0.2363  0.0021  0.2384   916.8435  0.144567 -363.899429 -363.892094 -363.891150 -363.931278  27.777 -1674.131261 -1684.637644 -1694.121188 -1560.366389
12438    gdb_12439                 C1CC(=O)OCC=C1       3.44872    1.956850    1.367370   4.3295   66.02 -0.2592 -0.0122  0.2469   888.6365  0.131826 -383.770338 -383.763227 -383.762283 -383.802117  26.638 -1605.396435 -1615.154828 -1624.045375 -1498.325202
12439    gdb_12440                   C1CN=COCC1=O       3.53587    1.990430    1.368450   1.1782   62.10 -0.2493 -0.0327  0.2166   862.5670  0.119601 -399.810974 -399.803783 -399.802839 -399.843027  25.939 -1482.291720 -1491.110731 -1499.408283 -1381.769798
12440    gdb_12441                 C1C=CCNC(=O)N1       3.55748    1.968170    1.369530   3.9652   65.95 -0.2336 -0.0023  0.2313   882.8409  0.133325 -379.955463 -379.948080 -379.947136 -379.987245  27.556 -1560.688929 -1570.276012 -1579.166559 -1453.259388
12441    gdb_12442                 C1C=CCOC(=O)N1       3.67914    2.029360    1.400770   4.2645   62.90 -0.2521  0.0029  0.2550   854.2981  0.120902 -399.833392 -399.826336 -399.825391 -399.865546  25.826 -1496.359216 -1505.262942 -1513.559866 -1395.900673
12442    gdb_12443                 C1C=CCOC(=O)O1       3.64862    2.069200    1.463200   5.6552   59.40 -0.2780 -0.0327  0.2453   823.2650  0.108062 -419.698105 -419.691289 -419.690345 -419.729591  24.842 -1423.736345 -1431.902119 -1439.606675 -1329.596190
12443    gdb_12444                   N=C1CC=CCCO1       3.29332    2.028680    1.373360   2.8638   70.98 -0.2488  0.0058  0.2546   903.1540  0.144014 -363.871329 -363.864011 -363.863067 -363.903335  27.492 -1656.498258 -1667.015309 -1676.498853 -1542.831905
12444    gdb_12445                   N=C1CN=COCO1       3.61947    2.110400    1.486230   2.9431   59.79 -0.2636  0.0001  0.2636   812.2427  0.109493 -415.862741 -415.856126 -415.855182 -415.893858  24.423 -1366.171807 -1374.463083 -1382.167639 -1271.439911
12445    gdb_12446                   N=C1NC=NCCO1       3.80677    2.011710    1.389760   1.4426   66.09 -0.2347 -0.0013  0.2335   855.9992  0.122133 -395.998117 -395.991297 -395.990353 -396.029418  25.543 -1438.850527 -1447.901716 -1456.199268 -1337.496528
12446    gdb_12447                 C1CNC(=O)CC=C1       3.27097    1.960470    1.390770   3.7897   70.07 -0.2332  0.0136  0.2468   903.7043  0.144750 -363.906958 -363.899730 -363.898786 -363.938511  27.696 -1678.855776 -1689.429303 -1698.912847 -1564.905162
12447    gdb_12448                 C1COC(=O)CC=C1       3.40297    1.987240    1.356160   4.2366   66.25 -0.2455 -0.0034  0.2421   890.9656  0.131566 -383.770708 -383.763439 -383.762495 -383.802885  26.749 -1605.628614 -1615.287860 -1624.178407 -1498.807129
12448    gdb_12449                 C1CC=CCC(=O)C1       2.99741    2.025080    1.375390   2.8674   73.06 -0.2273 -0.0117  0.2156   924.4954  0.155538 -347.836311 -347.828925 -347.827980 -347.868093  28.239 -1783.128319 -1794.491880 -1804.567792 -1662.944031
12449    gdb_12450                 C1CC=CNC(=O)C1       3.45711    1.897330    1.298220   2.9856   72.00 -0.2167 -0.0007  0.2160   929.2776  0.145324 -363.913821 -363.906696 -363.905752 -363.945287  27.316 -1683.162371 -1693.800531 -1703.284074 -1569.157163
12450    gdb_12451                 C1CC(=O)OC=NC1       3.59461    1.978790    1.361730   2.9835   63.23 -0.2603 -0.0221  0.2382   869.3243  0.120327 -399.837357 -399.830395 -399.829451 -399.868979  25.540 -1498.847290 -1507.810001 -1516.107552 -1398.054911
12451    gdb_12452                   C1COC=NCC1=O       3.54023    1.947150    1.374510   2.8652   62.27 -0.2417 -0.0250  0.2167   864.8193  0.119909 -399.817594 -399.810516 -399.809571 -399.849698  25.804 -1486.445829 -1495.335749 -1503.632673 -1385.955910
12452    gdb_12453                 C1C(=O)OCOC=N1       3.70143    2.090570    1.473260   3.4216   54.95 -0.2658 -0.0102  0.2556   798.0543  0.097135 -435.762829 -435.756325 -435.755381 -435.793862  23.597 -1315.747066 -1323.219443 -1330.331003 -1227.700023
12453    gdb_12454                   C1C=CCNCC1=O       3.21616    1.992150    1.416210   3.1039   70.18 -0.2210 -0.0085  0.2125   894.2293  0.144011 -363.876246 -363.869053 -363.868108 -363.907807  27.610 -1659.583720 -1670.179209 -1679.662125 -1545.638126
12454    gdb_12455                   C1C=CCOCC1=O       3.28015    2.024000    1.436440   2.3983   66.50 -0.2337 -0.0159  0.2177   870.1036  0.131245 -383.754927 -383.747850 -383.746906 -383.786455  26.714 -1595.725894 -1605.505622 -1614.396169 -1488.497156
12455    gdb_12456                 C1C=CNC(=O)CO1       3.62211    1.986350    1.345440   3.3790   65.33 -0.2241 -0.0117  0.2124   873.5842  0.121033 -399.826848 -399.819954 -399.819010 -399.858180  25.848 -1492.252798 -1501.258179 -1509.555731 -1391.278442
12456    gdb_12457                 C1COC(=O)NC=C1       3.73685    1.990190    1.374400   4.0952   64.44 -0.2244  0.0055  0.2300   864.3194  0.121641 -399.846611 -399.839822 -399.838878 -399.877769  25.586 -1504.654258 -1513.725528 -1522.023079 -1403.570716
12457    gdb_12458                 C1COC(=O)NC=N1       3.82500    2.014760    1.395220   2.3958   60.38 -0.2584 -0.0129  0.2455   836.5582  0.110050 -415.902890 -415.896256 -415.895311 -415.934029  24.436 -1391.365666 -1399.645019 -1407.348947 -1296.647575
12458    gdb_12459                 C1CNC(=O)NC=C1       3.62886    1.942000    1.330380   3.0371   68.05 -0.2126  0.0163  0.2290   897.0684  0.134495 -379.974048 -379.967039 -379.966095 -380.005338  26.783 -1572.351184 -1582.172955 -1591.063502 -1464.612909
12459    gdb_12460                 C1CN=CNC(=O)N1       3.71890    1.969820    1.351440   1.8258   64.01 -0.2422 -0.0009  0.2413   868.1287  0.122761 -396.030941 -396.024023 -396.023079 -396.062351  25.757 -1459.447882 -1468.437576 -1476.735127 -1358.162282
12460    gdb_12461                 C1CN=COC(=O)N1       3.75477    2.025350    1.404500   3.8218   59.74 -0.2561 -0.0036  0.2525   836.7466  0.109380 -415.898909 -415.892026 -415.891082 -415.930509  25.019 -1388.867552 -1396.990656 -1404.695212 -1294.438743
12461    gdb_12462                 C1COC(=O)OC=N1       3.83535    2.087690    1.460290   3.5618   55.99 -0.2740 -0.0160  0.2580   802.9535  0.096612 -435.769697 -435.763100 -435.762156 -435.801009  23.717 -1320.056798 -1327.470817 -1334.582376 -1232.184830
12462    gdb_12463                   N=C1OCCNC=C1       3.67749    1.950790    1.337660   5.2983   72.25 -0.2001 -0.0052  0.1949   893.8365  0.133623 -379.933621 -379.926543 -379.925599 -379.964942  26.943 -1546.982877 -1556.761350 -1565.651898 -1439.264055
12463    gdb_12464                   N=C1OCOCC=C1       3.75108    1.981230    1.367560   3.1718   67.17 -0.2488 -0.0352  0.2136   868.6869  0.120979 -399.804128 -399.797389 -399.796445 -399.835282  25.300 -1477.995793 -1487.098439 -1495.395990 -1376.909741
12464    gdb_12465                 C1CCC(=O)C=CC1       3.23348    1.843320    1.239170   3.7202   75.39 -0.2368 -0.0466  0.1902   978.3900  0.155901 -347.840318 -347.832963 -347.832019 -347.872335  27.989 -1785.642748 -1797.025761 -1807.102301 -1665.605924
12465    gdb_12466                 C1CC(=O)C=CNC1       3.45929    1.899040    1.368650   2.7283   70.72 -0.2379 -0.0524  0.1854   903.9475  0.144276 -363.875334 -363.868066 -363.867122 -363.906985  27.659 -1659.011432 -1669.559858 -1679.043402 -1545.122313
12466    gdb_12467                   C1COCC=CC1=O       3.50493    1.880800    1.287460   2.9974   68.86 -0.2424 -0.0536  0.1888   917.1144  0.131670 -383.757548 -383.750478 -383.749533 -383.789211  26.465 -1597.370595 -1607.154715 -1616.044635 -1490.226571
12467    gdb_12468                 C1CNCC(=O)C=C1       3.30365    1.889570    1.267050   3.6547   71.90 -0.2145 -0.0513  0.1632   945.2866  0.144377 -363.877910 -363.870604 -363.869660 -363.909918  27.617 -1660.627895 -1671.152476 -1680.636019 -1546.962797
12468    gdb_12469                 C1COCC(=O)C=C1       3.36283    1.956930    1.312630   3.4684   68.68 -0.2375 -0.0549  0.1826   909.2877  0.131754 -383.757092 -383.750028 -383.749084 -383.788726  26.476 -1597.084451 -1606.872336 -1615.762884 -1489.922229
12469    gdb_12470                 C1CC=CC(=O)NC1       3.39825    1.892090    1.293910   4.4033   71.80 -0.2373 -0.0247  0.2126   936.1724  0.145096 -363.907963 -363.900712 -363.899768 -363.939689  27.498 -1679.486423 -1690.045517 -1699.529060 -1565.644368
12470    gdb_12471                 C1CNC(=O)C=CN1       3.59285    1.914410    1.309550   5.9222   69.52 -0.2079 -0.0040  0.2038   903.7191  0.134049 -379.961889 -379.954628 -379.953684 -379.993426  27.347 -1564.721302 -1574.384940 -1583.275488 -1457.138021
12471    gdb_12472                 C1CC=CC(=O)OC1       3.47207    1.941950    1.342690   5.0761   67.94 -0.2594 -0.0385  0.2209   901.0001  0.132428 -383.780991 -383.774031 -383.773087 -383.812360  26.219 -1612.081289 -1621.934435 -1630.824982 -1504.752777
12472    gdb_12473                 C1COC(=O)C=CN1       3.68873    1.956670    1.351050   6.7560   65.92 -0.2180 -0.0164  0.2016   871.6183  0.121303 -399.836535 -399.829504 -399.828560 -399.867883  26.134 -1498.331477 -1507.250890 -1515.548442 -1397.367162
12473    gdb_12474                 C1C=CC(=O)OCO1       3.74310    1.995220    1.388770   4.8330   60.93 -0.2684 -0.0492  0.2192   844.9557  0.108619 -419.703416 -419.696798 -419.695854 -419.734493  24.445 -1427.069045 -1435.359067 -1443.063622 -1332.672239
12474    gdb_12475                    N=C1CCCCCO1       3.30679    1.850430    1.308070   3.3335   72.65 -0.2501  0.0264  0.2766   963.9435  0.168217 -365.080431 -365.072859 -365.071915 -365.112436  28.893 -1787.369025 -1799.503794 -1810.173330 -1660.331083
12475    gdb_12476                    N=C1CCCOCO1       3.52814    1.916160    1.362220   2.9076   65.68 -0.2562  0.0208  0.2770   903.1182  0.144593 -401.006614 -400.999410 -400.998465 -401.038268  27.063 -1604.714961 -1615.302920 -1624.785836 -1490.571701
12476    gdb_12477                    N=C1CCOCCO1       3.52453    1.879170    1.339670   2.1303   65.83 -0.2585  0.0183  0.2768   909.9134  0.143981 -400.996726 -400.989394 -400.988449 -401.028564  27.387 -1598.510152 -1609.017790 -1618.500706 -1484.482354
12477    gdb_12478                    N=C1COCCCO1       3.48789    1.932760    1.368350   3.5613   66.12 -0.2565  0.0202  0.2767   903.6284  0.144200 -400.997818 -400.990541 -400.989597 -401.029609  27.282 -1599.195391 -1609.737543 -1619.221086 -1485.138100
12478    gdb_12479                    N=C1OCCCCO1       3.26580    2.099460    1.544070   3.9615   65.37 -0.2546  0.0398  0.2943   855.6424  0.144571 -401.010704 -401.003552 -401.002608 -401.042374  26.980 -1607.281472 -1617.902062 -1627.385606 -1493.148253
12479    gdb_12480                    N=C1OCCOCO1       3.47577    2.167340    1.594010   4.1636   58.67 -0.2567  0.0361  0.2929   804.4485  0.120592 -436.930975 -436.924097 -436.923153 -436.962476  25.333 -1420.917574 -1429.932369 -1438.229920 -1319.793244
12480    gdb_12481                  C1CCCC(=O)CC1       2.59029    2.095630    1.408570   2.8402   74.10 -0.2334 -0.0111  0.2222   956.2836  0.179449 -349.042725 -349.034892 -349.033947 -349.075125  29.731 -1912.312342 -1925.172512 -1936.434416 -1779.144892
12481    gdb_12482                  C1CCC(=O)NCC1       3.15518    1.849900    1.294940   3.8603   71.58 -0.2342  0.0357  0.2699   969.7581  0.168745 -365.116724 -365.109196 -365.108252 -365.148586  29.098 -1810.143209 -1822.305589 -1832.975124 -1683.015534
12482    gdb_12483                  C1CCC(=O)OCC1       2.78855    2.226760    1.522700   2.8939   67.04 -0.2661 -0.0034  0.2628   880.8268  0.155620 -384.980094 -384.972710 -384.971766 -385.011959  28.035 -1736.677593 -1748.041781 -1758.118321 -1616.289364
12483    gdb_12484                  C1CCOCC(=O)C1       3.26734    1.855640    1.306290   2.8910   67.60 -0.2328 -0.0171  0.2157   945.6445  0.155069 -384.958210 -384.950669 -384.949725 -384.990418  28.325 -1722.945186 -1734.210855 -1744.287395 -1602.772193
12484    gdb_12485                  C1CC(=O)CCOC1       3.23707    1.883520    1.330620   2.1733   67.79 -0.2365 -0.0122  0.2243   933.4459  0.155299 -384.962148 -384.954639 -384.953695 -384.994214  28.202 -1725.416317 -1736.702066 -1746.778606 -1605.154217
12485    gdb_12486                  C1CC(=O)OCOC1       3.30401    2.047250    1.444210   3.3923   60.76 -0.2630  0.0076  0.2706   859.9945  0.132158 -420.904973 -420.897774 -420.896830 -420.936923  26.266 -1553.205257 -1562.907801 -1571.798348 -1445.985304
12486    gdb_12487                    C1COCCNC1=O       3.40054    1.867510    1.315900   2.9551   64.95 -0.2386  0.0279  0.2665   918.8899  0.144681 -401.033528 -401.026261 -401.025317 -401.065188  27.543 -1621.603738 -1632.152164 -1641.635708 -1507.464243
12487    gdb_12488                    C1COCCOC1=O       3.19068    2.043910    1.398120   3.9277   61.34 -0.2614  0.0052  0.2666   876.9499  0.131746 -420.894819 -420.887475 -420.886531 -420.927254  26.442 -1546.833530 -1556.445086 -1565.335633 -1439.917919
12488    gdb_12489                    C1COCOCC1=O       2.95359    2.147680    1.434550   3.2376   60.94 -0.2452 -0.0317  0.2135   866.7544  0.131437 -420.878535 -420.871171 -420.870227 -420.910925  26.546 -1536.615174 -1546.214179 -1555.104726 -1429.671325
12489    gdb_12490                  C1CNCC(=O)OC1       3.34955    1.900340    1.356070   4.3070   64.18 -0.2285  0.0131  0.2417   910.3161  0.144424 -401.019613 -401.012227 -401.011283 -401.051547  27.644 -1612.871950 -1623.345703 -1632.829246 -1498.904393
12490    gdb_12491                  C1CNCC(=O)CN1       3.13591    1.927550    1.331720   2.4491   68.46 -0.2124 -0.0183  0.1941   932.0720  0.156666 -381.115715 -381.108059 -381.107115 -381.148110  28.817 -1660.905881 -1672.098759 -1682.175299 -1540.490042
12491    gdb_12492                  C1COCC(=O)CN1       3.18088    1.954110    1.387470   2.3842   63.79 -0.2192 -0.0218  0.1973   900.3320  0.143574 -400.994495 -400.986977 -400.986033 -401.027218  27.813 -1597.110179 -1607.501100 -1616.984644 -1483.637726
12492    gdb_12493                  C1CNC(=O)COC1       3.33000    1.913550    1.315850   4.3726   65.11 -0.2337  0.0205  0.2541   921.5038  0.144663 -401.029540 -401.022274 -401.021330 -401.061198  27.506 -1619.101232 -1629.650286 -1639.133829 -1504.960482
12493    gdb_12494                  C1COCC(=O)OC1       3.42561    1.951420    1.397420   4.3235   60.90 -0.2545  0.0113  0.2658   879.1536  0.131789 -420.899405 -420.892205 -420.891261 -420.931315  26.464 -1549.711287 -1559.413203 -1568.303751 -1442.466233
12494    gdb_12495                  C1COCC(=O)CO1       3.38707    1.933880    1.329800   2.6650   61.20 -0.2391 -0.0259  0.2132   897.8043  0.130938 -420.877321 -420.870071 -420.869127 -420.909582  26.713 -1535.853378 -1545.523919 -1554.414467 -1428.828580
12495    gdb_12496                  C1CCNC(=O)NC1       3.37086    1.885650    1.364880   3.9020   67.90 -0.2321  0.0628  0.2949   924.0904  0.157966 -381.170326 -381.162870 -381.161926 -381.202008  28.546 -1695.174775 -1706.493155 -1716.569695 -1574.311522
12496    gdb_12497                  C1CCOC(=O)NC1       3.55788    1.887430    1.330680   4.6402   64.81 -0.2472  0.0393  0.2865   915.0914  0.145234 -401.048429 -401.041263 -401.040319 -401.080016  27.140 -1630.954249 -1641.566054 -1651.049598 -1516.768947
12497    gdb_12498                  C1COCOC(=O)N1       3.79185    1.933630    1.369600   4.3098   57.75 -0.2551  0.0319  0.2870   860.1887  0.121638 -436.972073 -436.965282 -436.964338 -437.003294  25.323 -1446.706939 -1455.776327 -1464.073878 -1345.406906
12498    gdb_12499                  C1CCOC(=O)OC1       3.36003    2.055100    1.519890   5.1456   60.55 -0.2703  0.0276  0.2980   845.6226  0.132289 -420.915622 -420.908520 -420.907576 -420.947574  26.069 -1559.887600 -1569.651013 -1578.541560 -1452.668902
12499    gdb_12500                  C1COC(=O)OCO1       3.53073    2.155870    1.594640   5.0155   53.91 -0.2769  0.0221  0.2990   787.7183  0.108458 -456.837307 -456.830542 -456.829598 -456.868933  24.299 -1374.411000 -1382.608150 -1390.312705 -1280.102672
12500    gdb_12501                  CC1=CC=CC=CC1       3.51935    1.930490    1.369200   0.6512   83.82 -0.2070 -0.0258  0.1812   936.0425  0.155454 -310.697128 -310.689844 -310.688900 -310.728224  28.644 -1832.465587 -1843.893781 -1853.970320 -1712.106851
12501    gdb_12502                  CC1=CC=CCC=C1       3.58189    1.891900    1.341350   0.2419   83.77 -0.2093 -0.0234  0.1859   949.5587  0.155291 -310.695403 -310.688046 -310.687102 -310.726602  28.812 -1831.383134 -1842.765520 -1852.842059 -1711.089031
12502    gdb_12503                   CC1=CC=CCCC1       3.38588    1.740090    1.212840   0.7373   86.25 -0.2024 -0.0147  0.1877  1041.5598  0.178954 -311.894944 -311.887066 -311.886122 -311.927382  30.370 -1956.254287 -1969.086846 -1980.349378 -1823.366706
12503    gdb_12504                   CC1=CC=CCOC1       3.54705    1.832490    1.275190   1.0094   79.21 -0.2097 -0.0218  0.1879   974.8652  0.154663 -347.809623 -347.801999 -347.801055 -347.841571  28.877 -1766.381359 -1777.595573 -1787.672112 -1646.301237
12504    gdb_12505                  CC1=CCC=CC=C1       3.50648    1.903430    1.359270   0.2514   83.05 -0.2123 -0.0262  0.1861   944.9674  0.155358 -310.694947 -310.687601 -310.686657 -310.726092  28.814 -1831.096990 -1842.486278 -1852.562818 -1710.769002
12505    gdb_12506                   CC1=CCC=CCC1       3.17565    1.833930    1.280220   0.3402   82.02 -0.2252  0.0277  0.2529  1012.1788  0.178369 -311.885822 -311.877837 -311.876893 -311.918180  30.691 -1950.530150 -1963.295566 -1974.558097 -1817.592369
12506    gdb_12507                   CC1=CCN=COC1       3.45058    1.922010    1.361990   2.3511   70.50 -0.2314  0.0014  0.2328   922.1224  0.143203 -363.864848 -363.857243 -363.856299 -363.896848  28.095 -1652.431372 -1662.768328 -1672.251872 -1538.761255
12507    gdb_12508                   CC1=NCC=CCO1       3.53773    1.936800    1.306580   1.4408   72.13 -0.2353  0.0152  0.2504   940.9180  0.142421 -363.869460 -363.861654 -363.860710 -363.902044  28.488 -1655.325444 -1665.536270 -1675.019814 -1542.021791
12508    gdb_12509                   CC1=CCCC=CC1       3.21349    1.793270    1.290090   0.1537   82.23 -0.2253  0.0261  0.2514  1014.9908  0.178316 -311.885869 -311.877899 -311.876955 -311.918138  30.731 -1950.559643 -1963.334471 -1974.597003 -1817.566013
12509    gdb_12510                   CC1=CCOC=NC1       3.52301    1.873680    1.360900   2.1512   70.49 -0.2327  0.0004  0.2331   925.0093  0.143217 -363.865656 -363.858088 -363.857144 -363.897559  28.097 -1652.938400 -1663.298573 -1672.782117 -1539.207413
12510    gdb_12511                   CC1=CCCCC=C1       3.29738    1.761810    1.221800   0.4496   84.87 -0.2067 -0.0138  0.1929  1042.0654  0.178888 -311.893215 -311.885320 -311.884376 -311.925542  30.473 -1955.169324 -1967.991216 -1979.253747 -1822.212090
12511    gdb_12512                   CC1=CCOCC=C1       3.58234    1.788430    1.274800   1.1674   77.83 -0.2147 -0.0219  0.1928   980.0323  0.154615 -347.808256 -347.800646 -347.799702 -347.840049  28.963 -1765.523554 -1776.746553 -1786.823092 -1645.346168
12512    gdb_12513                    CC1=CCCCCC1       3.07544    1.716560    1.220770   0.2781   84.15 -0.2226  0.0299  0.2526  1076.9351  0.202312 -313.096347 -313.088153 -313.087209 -313.128573  32.123 -2082.293863 -2096.705234 -2109.153758 -1935.902288
12513    gdb_12514                    CC1=CCCCOC1       3.20128    1.783830    1.239980   1.1351   77.58 -0.2309  0.0192  0.2501  1028.2201  0.178366 -349.011946 -349.003969 -349.003025 -349.044329  30.499 -1892.998243 -1905.768051 -1917.030582 -1759.820125
12514    gdb_12515                    CC1=CCCOCC1       3.29118    1.735290    1.230500   1.1051   77.64 -0.2244  0.0242  0.2486  1030.1046  0.178399 -349.014804 -349.006866 -349.005922 -349.046930  30.516 -1894.791663 -1907.585944 -1918.848476 -1761.452276
12515    gdb_12516                    CC1=CCOCCC1       3.29710    1.732870    1.233780   1.5050   77.32 -0.2319  0.0174  0.2493  1029.8826  0.178351 -349.012205 -349.004247 -349.003303 -349.044516  30.485 -1893.160768 -1905.942498 -1917.205030 -1759.937469
12516    gdb_12517                    CC1=CCOCOC1       3.39747    1.821130    1.252500   2.1846   70.70 -0.2400  0.0165  0.2565   980.3827  0.154488 -384.935530 -384.927771 -384.926827 -384.967876  28.811 -1708.713282 -1719.842154 -1729.918694 -1588.626885
12517    gdb_12518                    CC1=NCCCCO1       3.39601    1.851470    1.298490   1.8032   73.55 -0.2346  0.0200  0.2546   980.6263  0.166723 -365.083301 -365.075385 -365.074441 -365.115599  29.740 -1789.169976 -1801.088882 -1811.758418 -1662.315894
12518    gdb_12519                    CC1=NCCOCO1       3.63068    1.887970    1.327430   1.0577   66.49 -0.2406  0.0149  0.2555   928.2171  0.143223 -401.008915 -401.001389 -401.000445 -401.040782  27.874 -1606.158859 -1616.544760 -1626.028304 -1492.149259
12519    gdb_12520                  CC1C=CC=CC=C1       2.82073    2.274230    1.684100   0.2683   81.85 -0.2103 -0.0330  0.1774   858.8287  0.155964 -310.689698 -310.682514 -310.681570 -310.720638  28.436 -1827.803195 -1839.294140 -1849.370679 -1707.346567
12520    gdb_12521                  OC1C=CC=CC=C1       2.89317    2.338250    1.696370   1.6141   75.00 -0.2258 -0.0435  0.1823   814.5466  0.132680 -346.615612 -346.608675 -346.607731 -346.646592  27.024 -1644.980331 -1654.848537 -1663.739085 -1537.663741
12521    gdb_12522                   CC1C=CCCC=C1       3.04823    1.882810    1.318620   0.0403   82.63 -0.2324  0.0243  0.2568  1000.6441  0.178856 -311.880170 -311.872259 -311.871315 -311.912890  30.406 -1946.983469 -1959.795321 -1971.057852 -1814.272846
12522    gdb_12523                   CC1C=CCOC=N1       3.20906    2.027140    1.424320   1.8903   71.41 -0.2406  0.0044  0.2450   902.6006  0.143205 -363.861439 -363.853822 -363.852878 -363.894206  28.019 -1650.292194 -1660.621620 -1670.105163 -1537.103376
12523    gdb_12524                   OC1C=CCCC=C1       3.27714    1.834150    1.270890   1.8596   75.00 -0.2433  0.0093  0.2526   970.0110  0.155379 -347.804792 -347.797188 -347.796244 -347.837255  29.153 -1763.349863 -1774.576627 -1784.653166 -1643.592908
12524    gdb_12525                   CC1CC=CC=CC1       3.22973    1.818780    1.232200   0.6115   83.71 -0.2092 -0.0197  0.1896  1023.4655  0.178786 -311.890098 -311.882139 -311.881195 -311.925160  30.349 -1953.213379 -1965.995110 -1977.257641 -1821.972381
12525    gdb_12526                   OC1CC=CC=CC1       3.30352    1.850380    1.249960   1.0712   76.42 -0.2139 -0.0230  0.1909   967.3795  0.155428 -347.815324 -347.807733 -347.806789 -347.847554  29.114 -1769.958788 -1781.193709 -1791.270249 -1650.055623
12526    gdb_12527                   CC1CC=CCC=C1       3.30201    1.772280    1.219140   0.1154   82.36 -0.2308  0.0230  0.2538  1036.1852  0.178486 -311.881330 -311.873386 -311.872442 -311.914051  30.540 -1947.711380 -1960.502523 -1971.765055 -1815.001384
12527    gdb_12528                   CC1OC=NCC=C1       3.52120    1.957300    1.359840   2.1958   70.34 -0.2354 -0.0032  0.2322   917.1716  0.142991 -363.864562 -363.857015 -363.856071 -363.896667  28.103 -1652.251905 -1662.625256 -1672.108800 -1538.647675
12528    gdb_12529                   OC1CC=CCC=C1       2.86789    2.101940    1.491900   1.9357   74.19 -0.2376  0.0136  0.2512   899.1973  0.155363 -347.806212 -347.798579 -347.797635 -347.838530  29.143 -1764.240926 -1775.449492 -1785.526031 -1644.392982
12529    gdb_12530                   CC1CCC=CC=C1       3.29779    1.795920    1.227150   0.6114   84.21 -0.2101 -0.0202  0.1899  1027.1197  0.179045 -311.889577 -311.881793 -311.880848 -311.922071  30.263 -1952.886447 -1965.777992 -1977.039896 -1820.034006
12530    gdb_12531                   CC1OCC=CC=C1       3.40413    1.954820    1.313170   0.9788   77.21 -0.2169 -0.0268  0.1901   950.5423  0.154584 -347.808496 -347.800995 -347.800051 -347.840300  28.880 -1765.674157 -1776.965553 -1787.042093 -1645.503673
12531    gdb_12532                   OC1CCC=CC=C1       3.31177    1.845500    1.251210   1.0471   76.43 -0.2161 -0.0237  0.1925   968.7029  0.155429 -347.813226 -347.805734 -347.804790 -347.845038  29.109 -1768.642274 -1779.939319 -1790.015858 -1648.476811
12532    gdb_12533                    CC1CCC=CCC1       3.13018    1.712310    1.203680   0.2447   83.19 -0.2338  0.0246  0.2584  1073.6925  0.202344 -313.091895 -313.083721 -313.082777 -313.124151  32.067 -2079.500193 -2093.924114 -2106.372638 -1933.127443
12533    gdb_12534                    CC1CCC=CCO1       3.18923    1.844910    1.246580   1.1674   77.06 -0.2405  0.0222  0.2627  1014.3951  0.178005 -349.012230 -349.004216 -349.003272 -349.044758  30.607 -1893.176455 -1905.923046 -1917.185577 -1760.089326
12534    gdb_12535                    CC1CCN=COC1       3.36070    1.804740    1.252100   2.3096   72.62 -0.2395  0.0200  0.2595   989.9919  0.167030 -365.074179 -365.066292 -365.065348 -365.106562  29.501 -1783.445839 -1795.382943 -1806.052478 -1656.645095
12535    gdb_12536                    CC1OCC=CCO1       3.28724    1.994510    1.316680   1.8939   70.33 -0.2459  0.0175  0.2634   945.4048  0.154009 -384.939406 -384.931699 -384.930754 -384.971417  28.993 -1711.145507 -1722.307010 -1732.382922 -1590.848894
12536    gdb_12537                    OC1CCC=CCC1       3.17207    1.745670    1.217550   1.3584   76.02 -0.2384  0.0208  0.2592  1018.2449  0.178870 -349.017528 -349.009626 -349.008681 -349.049566  30.838 -1896.500998 -1909.317869 -1920.579773 -1763.106390
12537    gdb_12538                    OC1CCN=COC1       3.40730    1.838640    1.266870   2.0229   65.44 -0.2448  0.0153  0.2602   935.9791  0.143567 -400.997253 -400.989668 -400.988723 -401.029319  28.255 -1598.840849 -1609.189727 -1618.672643 -1484.956123
12538    gdb_12539                    CC1CC=CCCO1       3.27562    1.817960    1.251560   0.8483   77.04 -0.2314  0.0211  0.2525  1013.0386  0.178150 -349.014616 -349.006648 -349.005704 -349.046808  30.625 -1894.673692 -1907.449147 -1918.711679 -1761.375720
12539    gdb_12540                    CC1CCCC=CC1       3.11523    1.721710    1.201200   0.2534   83.32 -0.2331  0.0239  0.2570  1075.3231  0.202351 -313.091764 -313.083596 -313.082652 -313.123980  32.064 -2079.417989 -2093.845676 -2106.294199 -1933.020139
12540    gdb_12541                    CC1CCCN=CO1       3.34827    1.845860    1.269980   2.3449   73.19 -0.2378  0.0220  0.2598   984.5490  0.166876 -365.078498 -365.070653 -365.069709 -365.110800  29.547 -1786.156050 -1798.119509 -1808.789045 -1659.304478
12541    gdb_12542                    CC1CCOC=NC1       3.39978    1.778690    1.242650   2.2825   72.86 -0.2375  0.0225  0.2601   994.8424  0.167037 -365.074247 -365.066375 -365.065431 -365.106537  29.495 -1783.488510 -1795.435026 -1806.104561 -1656.629408
12542    gdb_12543                    CC1CN=COCO1       3.58609    1.899150    1.315800   1.6697   65.83 -0.2442  0.0151  0.2594   924.8657  0.143333 -401.003957 -400.996467 -400.995523 -401.035796  27.768 -1603.047669 -1613.456161 -1622.939704 -1489.020499
12543    gdb_12544                    CC1COCC=CC1       3.23768    1.785120    1.224660   1.2088   76.98 -0.2408  0.0222  0.2630  1026.2031  0.178242 -349.008063 -349.000054 -348.999110 -349.040488  30.487 -1890.561625 -1903.311353 -1914.573885 -1757.409863
12544    gdb_12545                    CC1OCCN=CO1       3.53821    1.964900    1.341810   1.6312   66.31 -0.2435  0.0164  0.2600   916.1128  0.143111 -401.007644 -401.000186 -400.999241 -401.039431  27.815 -1605.361295 -1615.789867 -1625.272783 -1491.301494
12545    gdb_12546                    OC1CCCC=CC1       3.15585    1.755220    1.215040   1.1329   76.05 -0.2375  0.0188  0.2563  1019.8127  0.178942 -349.017545 -349.009660 -349.008716 -349.049531  30.805 -1896.511666 -1909.339205 -1920.601736 -1763.084427
12546    gdb_12547                    OC1CCOC=NC1       3.44778    1.814980    1.258410   1.3402   65.61 -0.2405  0.0171  0.2576   939.4428  0.143631 -400.998665 -400.991119 -400.990174 -401.030624  28.195 -1599.726891 -1610.100243 -1619.583159 -1485.775022
12547    gdb_12548                    OC1COCC=CC1       3.28657    1.817850    1.239120   0.3217   69.63 -0.2445  0.0192  0.2637   971.4918  0.154858 -384.932474 -384.924776 -384.923832 -384.964588  29.214 -1706.795615 -1717.962765 -1728.039304 -1586.563635
12548    gdb_12549                    CC1CCCCC=C1       3.09431    1.727450    1.203860   0.2999   83.55 -0.2331  0.0235  0.2565  1077.8771  0.202435 -313.091450 -313.083348 -313.082404 -313.123627  31.992 -2079.220951 -2093.690054 -2106.138577 -1932.798629
12549    gdb_12550                    CC1CCCOC=N1       3.36432    1.812140    1.257830   2.1432   73.32 -0.2383  0.0201  0.2584   991.6754  0.166971 -365.076047 -365.068245 -365.067301 -365.108414  29.484 -1784.618026 -1796.608468 -1807.278003 -1657.807242
12550    gdb_12551                    CC1CCOCC=C1       3.33368    1.725870    1.221680   1.2413   77.42 -0.2410  0.0199  0.2610  1031.9665  0.178386 -349.007423 -348.999494 -348.998550 -349.039913  30.363 -1890.160019 -1902.959948 -1914.222480 -1757.049045
12551    gdb_12552                    CC1COCCC=C1       2.77682    2.062920    1.463470   0.9661   76.67 -0.2340  0.0216  0.2556   945.1832  0.178774 -349.009645 -349.001805 -349.000861 -349.041647  30.212 -1891.554344 -1904.410121 -1915.672653 -1758.137146
12552    gdb_12553                    CC1COCOC=N1       3.52276    1.901640    1.313880   1.3694   66.02 -0.2455  0.0132  0.2586   928.6205  0.143511 -401.001634 -400.994217 -400.993273 -401.033485  27.627 -1601.589966 -1612.044266 -1621.527809 -1487.570325
12553    gdb_12554                    CC1OCCCC=C1       3.27256    1.813490    1.250500   1.1740   77.17 -0.2403  0.0152  0.2555  1017.2846  0.178177 -349.011742 -349.003803 -349.002859 -349.044403  30.528 -1892.870231 -1905.663884 -1916.926416 -1759.866561
12554    gdb_12555                    CC1OCOCC=C1       3.49769    1.835180    1.301470   2.0142   70.68 -0.2467  0.0151  0.2618   960.1841  0.154457 -384.935407 -384.927762 -384.926818 -384.967546  28.748 -1708.636098 -1719.836507 -1729.913046 -1588.419807
12555    gdb_12556                    OC1CCCCC=C1       3.13383    1.760530    1.220330   1.3813   75.98 -0.2380  0.0168  0.2548  1021.0319  0.178868 -349.015694 -349.007872 -349.006928 -349.047567  30.807 -1895.350146 -1908.217218 -1919.479750 -1761.851999
12556    gdb_12557                    OC1CCOCC=C1       3.38231    1.766980    1.235810   2.0467   69.33 -0.2463  0.0073  0.2536   974.0984  0.154604 -384.930563 -384.922825 -384.921881 -384.963477  29.289 -1705.596445 -1716.738495 -1726.815034 -1585.866473
12557    gdb_12558                    OC1COCCC=C1       3.28918    1.826910    1.253490   1.9191   69.38 -0.2356  0.0127  0.2483   966.9728  0.154757 -384.932457 -384.924744 -384.923800 -384.964526  29.351 -1706.784947 -1717.942684 -1728.019224 -1586.524730
12558    gdb_12559                     CC1CCCCCC1       2.81181    1.705020    1.181390   0.0944   84.53 -0.2948  0.0802  0.3750  1124.7006  0.226425 -314.296451 -314.287991 -314.287047 -314.328909  33.413 -2207.518304 -2223.539863 -2237.174379 -2047.901349
12559    gdb_12560                     CC1CCCCCO1       2.94602    1.797470    1.237670   1.1593   78.11 -0.2412  0.0815  0.3227  1057.9928  0.202113 -350.219273 -350.210990 -350.210045 -350.251743  32.062 -2022.755181 -2037.110077 -2049.557973 -1876.260695
12560    gdb_12561                     CC1CCCCOC1       2.93686    1.770190    1.217090   1.2330   77.86 -0.2419  0.0811  0.3230  1066.0702  0.202261 -350.215076 -350.206749 -350.205805 -350.247743  31.987 -2020.121526 -2034.448811 -2046.897335 -1873.750659
12561    gdb_12562                     CC1CCCOCC1       3.19786    1.666100    1.221160   1.2271   78.08 -0.2412  0.0830  0.3243  1067.2697  0.202304 -350.217462 -350.209271 -350.208327 -350.249645  31.916 -2021.618762 -2036.031389 -2048.479913 -1874.944181
12562    gdb_12563                     CC1CCCOCO1       3.37028    1.751550    1.274810   2.1355   71.22 -0.2519  0.0820  0.3339  1003.8580  0.178388 -386.146277 -386.138290 -386.137346 -386.178555  30.329 -1840.616301 -1853.379207 -1864.641738 -1707.116272
12563    gdb_12564                     CC1CCOCCO1       3.13891    1.851120    1.288630   0.6758   71.57 -0.2395  0.0858  0.3253   994.0236  0.178069 -386.138518 -386.130524 -386.129580 -386.170679  30.501 -1835.747459 -1848.505972 -1859.768504 -1702.174011
12564    gdb_12565                     CC1CCOCOC1       3.10295    1.830990    1.265150   2.1940   70.80 -0.2529  0.0791  0.3320  1002.5266  0.178691 -386.141595 -386.133647 -386.132703 -386.173835  30.156 -1837.678304 -1850.465683 -1861.728214 -1704.154429
12565    gdb_12566                     CC1COCCCO1       3.05642    1.878410    1.278810   0.8750   71.37 -0.2405  0.0853  0.3258   997.3165  0.177805 -386.135962 -386.127796 -386.126852 -386.168845  30.622 -1834.143546 -1846.794128 -1858.056659 -1701.023159
12566    gdb_12567                     CC1COCCOC1       3.21026    1.794770    1.273490   1.6326   71.36 -0.2435  0.0824  0.3259  1003.6061  0.178374 -386.132945 -386.124983 -386.124039 -386.165071  30.298 -1832.250351 -1845.028945 -1856.291476 -1698.654940
12567    gdb_12568                     CC1OCCCCO1       3.09438    1.929560    1.311990   1.9761   71.38 -0.2479  0.0808  0.3287   984.6986  0.178120 -386.149616 -386.141612 -386.140668 -386.181857  30.460 -1842.711554 -1855.463792 -1866.726323 -1709.188306
12568    gdb_12569                   C1CCCC(CC1)O       2.85505    1.729380    1.189930   1.4605   77.20 -0.2568  0.0741  0.3310  1071.3718  0.202835 -350.221917 -350.213660 -350.212716 -350.254312  32.265 -2024.414315 -2038.785526 -2051.234050 -1877.872766
12569    gdb_12570                     OC1CCCCOC1       2.97457    1.802290    1.230180   0.4679   70.60 -0.2436  0.0731  0.3166  1011.6748  0.178840 -386.139407 -386.131368 -386.130424 -386.171782  30.744 -1836.305315 -1849.035590 -1860.298121 -1702.866153
12570    gdb_12571                     OC1CCCOCC1       3.24365    1.694900    1.234380   1.7080   70.88 -0.2442  0.0786  0.3228  1011.7090  0.178811 -386.142331 -386.134388 -386.133444 -386.174314  30.713 -1838.140151 -1850.930667 -1862.193198 -1704.455006
12571    gdb_12572                     OC1CCOCOC1       3.14057    1.869150    1.280910   0.9449   63.61 -0.2548  0.0685  0.3233   947.9206  0.155217 -422.065471 -422.057794 -422.056850 -422.097461  28.937 -1653.576576 -1664.756277 -1674.832816 -1533.010762
12572    gdb_12573                   C1COCC(CO1)O       3.25112    1.829030    1.288610   1.1584   64.04 -0.2470  0.0637  0.3107   949.5747  0.154856 -422.055820 -422.048096 -422.047152 -422.087727  29.146 -1647.520487 -1658.670694 -1668.747234 -1526.902589
12573    gdb_12574               CC1=C(C)C(=N)OC1       3.09475    2.039480    1.258040   3.4556   74.71 -0.2349 -0.0165  0.2184   962.3028  0.141954 -363.907018 -363.898803 -363.897859 -363.939662  29.647 -1678.893427 -1688.847602 -1698.331146 -1565.627425
12574    gdb_12575               CC1=C(C(=O)CC1)C       2.93124    2.003770    1.225940   3.6953   76.89 -0.2302 -0.0314  0.1988   995.1041  0.152788 -347.866292 -347.857598 -347.856654 -347.900628  30.716 -1801.941667 -1812.484445 -1822.560985 -1683.360036
12575    gdb_12576               CC1=C(C(=O)NC1)C       3.08718    2.014460    1.247190   4.1610   72.41 -0.2370 -0.0128  0.2242   964.6027  0.141633 -363.931514 -363.922795 -363.921851 -363.965647  30.398 -1694.264887 -1703.902798 -1713.386342 -1581.933246
12576    gdb_12577               CC1=C(C(=O)OC1)C       3.10803    2.044700    1.262240   4.9768   68.66 -0.2624 -0.0300  0.2324   943.3596  0.129806 -383.809397 -383.801304 -383.800359 -383.842098  28.666 -1629.906309 -1639.048488 -1647.938408 -1523.413639
12577    gdb_12578                 CC1=C(CCC1=O)N       2.95124    2.066370    1.244000   5.5752   74.69 -0.2112 -0.0070  0.2042   958.1408  0.142519 -363.924854 -363.916536 -363.915592 -363.957568  30.516 -1690.085677 -1699.975219 -1709.458763 -1576.863601
12578    gdb_12579                 CC1=C(CNC1=O)N       3.08593    2.080110    1.264960   5.4100   69.77 -0.2108  0.0017  0.2125   928.9661  0.131406 -379.983581 -379.975381 -379.974437 -380.016106  30.004 -1578.333227 -1587.407635 -1596.298182 -1471.369926
12579    gdb_12580                 CC1=C(N)COC1=N       3.10464    2.096970    1.272840   4.7764   72.02 -0.2079  0.0026  0.2105   928.3518  0.131364 -379.958511 -379.950534 -379.949589 -379.990802  29.424 -1562.601576 -1571.815919 -1580.705839 -1455.491438
12580    gdb_12581                 CC1=C(COC1=O)N       3.11297    2.110440    1.278840   6.4572   66.02 -0.2250 -0.0102  0.2148   908.1798  0.119189 -399.863199 -399.855317 -399.854373 -399.895534  28.540 -1515.063377 -1523.448780 -1531.746331 -1414.718413
12581    gdb_12582                CC1=CCC(=O)C1=O       3.47160    1.986640    1.283480   4.8786   65.73 -0.2317 -0.0916  0.1401   900.9840  0.106306 -382.590202 -382.582737 -382.581792 -382.622229  26.694 -1492.702094 -1500.461243 -1508.165171 -1399.157445
12582    gdb_12583                CC1=CNC(=N)C1=O       3.64565    2.000660    1.303110   5.8905   68.27 -0.2254 -0.0757  0.1498   890.3246  0.107406 -378.759632 -378.752012 -378.751068 -378.791621  27.361 -1438.145834 -1445.807091 -1453.511647 -1344.217149
12583    gdb_12584                CC1=CNC(=O)C1=O       3.68438    1.982370    1.299200   5.5948   62.41 -0.2388 -0.0914  0.1473   875.6199  0.095178 -398.658050 -398.650535 -398.649591 -398.690069  26.509 -1386.673153 -1393.511746 -1400.623306 -1299.500858
12584    gdb_12585            C1C(=O)C(=O)C(=N1)N       3.55158    2.094660    1.328860   3.1857   58.01 -0.2318 -0.1135  0.1182   836.1417  0.084029 -414.695268 -414.688138 -414.687194 -414.726669  25.763 -1261.423612 -1267.614616 -1274.133179 -1180.240890
12585    gdb_12586                CC1C(=O)C=CC1=O       3.27256    2.111540    1.353980   1.4711   64.83 -0.2486 -0.0944  0.1542   860.1542  0.106972 -382.596084 -382.588853 -382.587909 -382.627895  26.177 -1496.393102 -1504.299088 -1512.003643 -1402.712911
12586    gdb_12587                CN1C(=N)C=CC1=O       3.33948    2.323980    1.382220   2.6861   67.78 -0.2544 -0.0802  0.1742   838.7417  0.108736 -378.780319 -378.773158 -378.772214 -378.811822  25.925 -1451.127113 -1459.076397 -1466.780952 -1356.893459
12587    gdb_12588                CN1C(=O)C=CC1=O       3.33078    2.336970    1.385330   1.1277   61.46 -0.2692 -0.0931  0.1761   821.4655  0.096166 -398.677209 -398.670031 -398.669087 -398.709215  25.159 -1398.695598 -1405.745662 -1412.857221 -1311.515145
12588    gdb_12589                OC1C(=O)C=CC1=O       3.32709    2.213460    1.373050   3.2716   57.94 -0.2576 -0.1022  0.1553   813.0591  0.083252 -418.511252 -418.504385 -418.503441 -418.542578  24.838 -1306.827026 -1313.183692 -1319.702255 -1225.957431
12589    gdb_12590                 CC1=CCC(=O)C1O       3.18414    2.025530    1.301670   2.3876   67.02 -0.2500 -0.0273  0.2227   919.9637  0.129337 -383.773207 -383.765335 -383.764391 -383.805375  29.110 -1607.196759 -1616.477617 -1625.368164 -1500.369626
12590    gdb_12591                 CC1=CNC(=O)C1O       3.46387    1.956350    1.308470   3.0007   63.76 -0.2198 -0.0139  0.2059   900.8403  0.118679 -399.841507 -399.833721 -399.832777 -399.873452  28.621 -1501.451452 -1509.897096 -1518.194647 -1400.861759
12591    gdb_12592                 CC1C(=O)CC=C1C       3.14060    1.904480    1.270990   2.7138   73.96 -0.2371 -0.0145  0.2226   976.3973  0.152837 -347.850474 -347.842251 -347.841307 -347.883138  30.530 -1792.015729 -1802.854065 -1812.930604 -1672.384904
12592    gdb_12593                 CC1C(=O)NC=C1C       3.34917    1.893220    1.292780   3.3020   70.87 -0.2069  0.0028  0.2098   948.1364  0.142115 -363.921414 -363.913254 -363.912310 -363.953734  30.127 -1687.927046 -1697.915735 -1707.399278 -1574.457732
12593    gdb_12594                 CN1C(=N)CN=C1C       3.24313    2.128540    1.316780   1.4875   71.92 -0.2156  0.0044  0.2200   925.1969  0.142896 -360.082566 -360.074374 -360.073429 -360.115244  29.412 -1628.176267 -1638.144247 -1647.627163 -1514.571410
12594    gdb_12595                 CC1=CCC(=O)N1C       3.20310    2.095270    1.297350   3.5049   71.33 -0.2032  0.0063  0.2095   933.8262  0.141872 -363.921123 -363.912996 -363.912052 -363.953421  29.707 -1687.744441 -1697.753837 -1707.237381 -1574.261321
12595    gdb_12596                 CC1=NCC(=O)N1C       3.25826    2.133640    1.321210   3.1411   66.85 -0.2391 -0.0074  0.2317   906.1132  0.130688 -379.985283 -379.977346 -379.976401 -380.017470  28.446 -1579.401247 -1588.640690 -1597.530610 -1472.225848
12596    gdb_12597                 CN1C(=O)CN=C1N       3.28536    2.199390    1.341630   3.9366   63.57 -0.2267  0.0069  0.2336   871.7356  0.120317 -396.041088 -396.033450 -396.032506 -396.072834  27.944 -1465.815216 -1474.353103 -1482.650655 -1364.740459
12597    gdb_12598                 NC1=NCC(=O)C1O       3.22629    2.149900    1.351850   1.4852   59.34 -0.2412 -0.0365  0.2047   853.9659  0.107565 -415.887119 -415.879700 -415.878756 -415.918721  27.663 -1381.469221 -1389.255980 -1396.960536 -1287.041667
12598    gdb_12599                 CC1C(=N)OCC1=O       3.12575    2.123260    1.326370   1.2720   62.53 -0.2596 -0.0415  0.2182   886.1922  0.118476 -399.838822 -399.831235 -399.830291 -399.871263  27.269 -1499.766590 -1508.337108 -1516.634660 -1399.488142
12599    gdb_12600                 CC1C(=O)CCC1=O       2.86918    2.139460    1.295260   2.1527   64.72 -0.2403 -0.0417  0.1987   917.6474  0.129001 -383.798124 -383.790043 -383.789098 -383.832310  28.528 -1622.832400 -1631.982109 -1640.872029 -1517.271581
12600    gdb_12601                 CC1C(=O)CNC1=O       3.12850    2.091330    1.316180   2.2819   61.65 -0.2465 -0.0362  0.2102   887.9761  0.118820 -399.867035 -399.859323 -399.858379 -399.899599  27.626 -1517.470502 -1525.962581 -1534.260133 -1417.269237
12601    gdb_12602                 CC1C(=O)COC1=O       3.13993    2.131800    1.330920   1.7107   57.58 -0.2619 -0.0490  0.2129   867.5252  0.106310 -419.740214 -419.732767 -419.731823 -419.772538  26.337 -1450.160121 -1457.929938 -1465.634493 -1356.545819
12602    gdb_12603                 CN1C(=N)CCC1=O       3.09002    2.219560    1.323540   0.4022   67.67 -0.2539 -0.0033  0.2506   896.5326  0.132003 -379.989304 -379.981616 -379.980671 -380.022046  27.606 -1581.924461 -1591.320153 -1600.210073 -1475.097329
12603    gdb_12604                 CN1C(=N)CNC1=O       3.23325    2.257670    1.353510   3.2649   64.29 -0.2415  0.0062  0.2477   865.2209  0.120920 -396.048438 -396.040831 -396.039887 -396.080421  27.296 -1470.427407 -1478.984747 -1487.282299 -1369.501369
12604    gdb_12605                 CN1C(=N)COC1=N       3.25820    2.270810    1.361120   2.3061   66.05 -0.2372  0.0052  0.2424   864.8333  0.120519 -396.018404 -396.010832 -396.009888 -396.050860  26.934 -1451.580802 -1460.160105 -1468.457656 -1350.951576
12605    gdb_12606                 CN1C(=N)COC1=O       3.27393    2.284400    1.368750   2.8948   60.44 -0.2605 -0.0065  0.2540   845.2376  0.108668 -415.924668 -415.917375 -415.916431 -415.956550  25.739 -1405.031557 -1412.897382 -1420.601937 -1310.779705
12606    gdb_12607                 CN1C(=N)NCC1=O       3.21994    2.262040    1.353850   2.9742   64.65 -0.2415  0.0029  0.2443   865.1793  0.120820 -396.042576 -396.035026 -396.034082 -396.074471  27.343 -1466.748949 -1475.342057 -1483.639609 -1365.767691
12607    gdb_12608                 CN1C(=N)OCC1=O       3.26436    2.283360    1.366720   1.0508   60.88 -0.2594 -0.0081  0.2512   845.6595  0.108443 -415.921111 -415.913818 -415.912873 -415.952898  25.914 -1402.799507 -1410.665332 -1418.369260 -1308.488042
12608    gdb_12609                 CN1C(=O)CCC1=O       3.09800    2.238800    1.331740   1.4483   62.84 -0.2576 -0.0157  0.2419   876.9641  0.119601 -399.892913 -399.885193 -399.884249 -399.926076  26.803 -1533.709180 -1542.196239 -1550.493790 -1433.883793
12609    gdb_12610                 CN1C(=O)CNC1=O       3.24434    2.264390    1.357120   2.0122   59.17 -0.2628 -0.0066  0.2562   846.8964  0.108388 -415.950929 -415.943269 -415.942324 -415.983455  26.524 -1421.510570 -1429.146100 -1436.850028 -1327.662834
12610    gdb_12611                 CN1C(=O)COC1=O       3.28128    2.292820    1.373100   1.1778   55.38 -0.2779 -0.0213  0.2566   826.9542  0.096190 -435.825680 -435.818371 -435.817427 -435.858991  24.863 -1355.186634 -1362.153867 -1369.265426 -1268.569057
12611    gdb_12612                 OC1C(=N)NCC1=O       3.13187    2.190060    1.348930   4.9292   59.72 -0.2453 -0.0355  0.2098   854.4085  0.107515 -415.880170 -415.872852 -415.871908 -415.911855  27.123 -1377.108661 -1384.958799 -1392.663354 -1282.733190
12612    gdb_12613                 OC1C(=N)OCC1=O       3.15017    2.216800    1.361210   3.0033   55.75 -0.2596 -0.0482  0.2114   835.2307  0.094993 -435.755155 -435.748044 -435.747100 -435.786749  25.854 -1310.931562 -1318.023041 -1325.134601 -1223.236552
12613    gdb_12614               C1CC(=O)C(C1=O)O       2.90031    2.220650    1.353140   3.7400   58.15 -0.2476 -0.0546  0.1929   860.6874  0.105863 -419.715874 -419.708483 -419.707539 -419.747992  26.874 -1434.886552 -1442.691509 -1450.396065 -1341.142983
12614    gdb_12615                 OC1C(=O)CNC1=O       3.16323    2.185600    1.351080   3.8648   54.92 -0.2565 -0.0425  0.2140   836.7211  0.095489 -435.783362 -435.776208 -435.775264 -435.814955  26.058 -1328.631708 -1335.696205 -1342.807764 -1240.936071
12615    gdb_12616                 OC1C(=O)COC1=O       3.17491    2.219230    1.365690   2.2149   50.99 -0.2693 -0.0572  0.2122   817.4386  0.082821 -455.654547 -455.647579 -455.646635 -455.686029  24.907 -1260.070075 -1266.362735 -1272.881299 -1179.042348
12616    gdb_12617                CC1C=CC(=O)C1=O       3.31379    2.063810    1.359290   5.0038   64.77 -0.2320 -0.0935  0.1385   872.2613  0.106814 -382.582456 -382.575204 -382.574260 -382.614233  26.317 -1487.841409 -1495.734217 -1503.438773 -1394.139883
12617    gdb_12618                CN1C=CC(=O)C1=N       3.67960    2.091180    1.345000   4.4056   67.84 -0.2253 -0.0796  0.1457   862.0707  0.108099 -378.760395 -378.752961 -378.752017 -378.792894  26.214 -1438.624623 -1446.402597 -1454.107153 -1345.015968
12618    gdb_12619                CN1C=CC(=O)C1=O       3.68512    2.084310    1.342660   5.7581   62.74 -0.2410 -0.0930  0.1480   850.7270  0.095573 -398.649933 -398.642685 -398.641741 -398.681675  25.584 -1381.579663 -1388.585801 -1395.697360 -1294.233547
12619    gdb_12620                OC1C=CC(=O)C1=O       3.52593    2.071450    1.352260   3.4185   57.52 -0.2429 -0.1017  0.1411   827.5422  0.083137 -418.501641 -418.494684 -418.493740 -418.533110  25.023 -1300.796037 -1307.096227 -1313.614790 -1220.016175
12620    gdb_12621                 CC1C(O)C=CC1=O       3.23095    2.023970    1.364150   4.0231   66.89 -0.2388 -0.0498  0.1890   888.8939  0.130199 -383.770628 -383.762753 -383.761808 -383.803888  28.764 -1605.578413 -1614.857388 -1623.747308 -1499.436521
12621    gdb_12622                 CC1C=CC(=O)C1C       2.92968    2.091310    1.361170   3.4909   73.79 -0.2343 -0.0424  0.1919   933.3178  0.154109 -347.848767 -347.840884 -347.839940 -347.881032  29.787 -1790.944571 -1801.996260 -1812.072800 -1671.063370
12622    gdb_12623                 CC1C=CC(=O)C1O       2.90941    2.239990    1.457740   3.0610   66.78 -0.2484 -0.0550  0.1935   864.0969  0.130710 -383.774417 -383.766920 -383.765975 -383.806102  28.236 -1607.956044 -1617.472218 -1626.362138 -1500.825825
12623    gdb_12624                 CC1C=CC(=O)N1C       3.07262    2.152140    1.377340   4.1370   71.21 -0.2352 -0.0260  0.2092   908.1768  0.142654 -363.916404 -363.908494 -363.907550 -363.948530  29.019 -1684.783226 -1694.928792 -1704.412335 -1571.192175
12624    gdb_12625                 OC1C=CC(=O)C1O       2.96538    2.337650    1.497840   2.0002   59.15 -0.2602 -0.0654  0.1948   810.0676  0.107525 -419.698053 -419.691015 -419.690071 -419.729384  26.513 -1423.703714 -1431.730182 -1439.434737 -1329.466295
12625    gdb_12626                 CC1C=CC(C)C1=O       2.98034    1.989360    1.378500   2.3801   73.12 -0.2376 -0.0160  0.2215   948.8924  0.153067 -347.844726 -347.836513 -347.835569 -347.877553  30.328 -1788.408808 -1799.253418 -1809.329958 -1668.880266
12626    gdb_12627                 CC1C=CC(O)C1=O       3.26445    1.983650    1.352260   2.4846   65.74 -0.2516 -0.0285  0.2230   906.7439  0.129643 -383.766267 -383.758453 -383.757508 -383.798491  28.884 -1602.841846 -1612.159100 -1621.049020 -1496.049854
12627    gdb_12628                 CC1C=CN(C)C1=O       3.29263    2.025810    1.358810   3.0154   71.02 -0.2087  0.0002  0.2089   925.4048  0.142258 -363.914049 -363.905946 -363.905001 -363.946502  29.407 -1683.305443 -1693.329899 -1702.812815 -1569.919586
12628    gdb_12629                 CC1N=CN(C)C1=N       3.30786    2.043480    1.374160   3.5084   71.35 -0.2238 -0.0020  0.2217   917.7936  0.143173 -360.072281 -360.064198 -360.063254 -360.104842  29.065 -1621.722337 -1631.758716 -1641.242259 -1508.044062
12629    gdb_12630                 CC1N=CN(C)C1=O       3.35222    2.051060    1.383030   2.4420   66.62 -0.2437 -0.0143  0.2293   899.4727  0.131084 -379.977160 -379.969227 -379.968282 -380.009613  28.096 -1574.303992 -1583.545944 -1592.435864 -1467.295510
12630    gdb_12631                 CN1C=CC(O)C1=O       3.40568    2.012100    1.347270   4.1438   63.86 -0.2191 -0.0217  0.1973   887.8831  0.118615 -399.830336 -399.822426 -399.821482 -399.862721  28.276 -1494.441549 -1502.809381 -1511.106933 -1394.127960
12631    gdb_12632                 OC1C=CC(O)C1=O       3.47806    1.996100    1.365600   1.4688   58.40 -0.2723 -0.0420  0.2303   854.4587  0.106014 -419.687847 -419.680281 -419.679336 -419.719713  27.652 -1417.299358 -1424.994500 -1432.698428 -1323.397656
12632    gdb_12633                  CC1C(O)C=CC1O       3.30152    1.829810    1.346140   1.3668   68.22 -0.2577  0.0011  0.2588   930.9706  0.153999 -384.943979 -384.935955 -384.935011 -384.976076  31.079 -1714.015106 -1724.977688 -1735.054227 -1593.772459
12633    gdb_12634                  CC1C=CC(C)C1C       3.26684    1.737230    1.306470   0.2157   82.93 -0.2318  0.0272  0.2590  1038.5739  0.200665 -313.090451 -313.081917 -313.080972 -313.122727  33.689 -2078.594070 -2092.792088 -2105.239984 -1932.233870
12634    gdb_12635                  CC1C=CC(C)C1O       3.35458    1.814330    1.347970   1.3887   76.33 -0.2354  0.0272  0.2626   983.6139  0.176843 -349.018970 -349.010480 -349.009535 -349.051391  32.624 -1897.405866 -1909.853762 -1921.115666 -1764.251594
12635    gdb_12636                  CC1C=CC(O)C1C       2.43282    2.218990    1.535590   1.6933   75.43 -0.2508  0.0116  0.2625   931.9674  0.177333 -349.018935 -349.010514 -349.009570 -349.051233  32.479 -1897.383903 -1909.875097 -1921.137629 -1764.152447
12636    gdb_12637                  CC1C=CC(O)C1O       3.27723    1.913420    1.384120   1.0658   68.93 -0.2521  0.0069  0.2591   923.5098  0.154021 -384.947594 -384.939462 -384.938518 -384.980202  30.723 -1716.283551 -1727.178362 -1737.254901 -1596.361561
12637    gdb_12638                  OC1C=CC(O)C1O       2.58314    2.481590    1.754230   1.4302   60.69 -0.2601 -0.0099  0.2502   794.2801  0.131971 -420.877636 -420.870516 -420.869572 -420.908719  28.075 -1536.051043 -1545.803161 -1554.693708 -1428.287040
12638    gdb_12639                 CC1=CCC(O)C1=O       3.37283    1.914970    1.276880   2.9600   67.82 -0.2447 -0.0495  0.1951   936.2174  0.130154 -383.781981 -383.774133 -383.773188 -383.814260  28.714 -1612.702523 -1621.998441 -1630.888361 -1505.945044
12639    gdb_12640                 CC1CC=C(C)C1=O       3.20312    1.897520    1.278290   3.0641   74.94 -0.2332 -0.0370  0.1962   983.7296  0.153384 -347.859415 -347.851085 -347.850141 -347.892447  30.283 -1797.626287 -1808.397479 -1818.474019 -1678.226385
12640    gdb_12641                 CC1CN=C(N)C1=O       3.26496    1.995570    1.326110   0.6854   67.32 -0.2366 -0.0529  0.1837   917.3701  0.131329 -379.968680 -379.960773 -379.959828 -380.001012  29.209 -1568.982716 -1578.240983 -1587.130903 -1461.898305
12641    gdb_12642                 CC1=CCN(C1=O)C       3.48219    1.946450    1.278320   3.5978   72.30 -0.2350 -0.0174  0.2176   955.6552  0.142230 -363.922949 -363.914680 -363.913735 -363.955684  29.365 -1688.890273 -1698.810563 -1708.293479 -1575.681374
12642    gdb_12643                 NC1=NCC(O)C1=O       3.44598    2.005810    1.319600   1.4989   60.28 -0.2477 -0.0661  0.1816   872.2935  0.107878 -415.888309 -415.880799 -415.879855 -415.920090  27.760 -1382.215957 -1389.945613 -1397.650168 -1287.900727
12643    gdb_12644                  CC1=CCC(O)C1O       2.80584    2.091450    1.415390   2.0911   69.38 -0.2436  0.0179  0.2614   921.5089  0.153964 -384.955623 -384.947634 -384.946690 -384.987583  30.752 -1721.321820 -1732.306365 -1742.382905 -1600.993205
12644    gdb_12645                  CC1C(O)CC=C1C       2.71538    2.028600    1.367000   1.6077   76.73 -0.2337  0.0254  0.2591   978.4562  0.176774 -349.026743 -349.018206 -349.017262 -349.059208  32.704 -1902.283493 -1914.701896 -1925.964428 -1769.156831
12645    gdb_12646                  CC1CC=C(C)C1C       3.17692    1.698380    1.263590   0.2401   83.76 -0.2244  0.0345  0.2588  1066.6321  0.200236 -313.099755 -313.090861 -313.089917 -313.132535  34.091 -2084.432413 -2098.404529 -2110.853052 -1938.388479
12646    gdb_12647                  CC1CC=C(C)C1O       3.26465    1.746900    1.283910   1.4049   76.84 -0.2393  0.0204  0.2597  1018.5179  0.176857 -349.027791 -349.019116 -349.018172 -349.060520  32.795 -1902.941123 -1915.272930 -1926.535461 -1769.980123
12647    gdb_12648                 CC1CCC(=O)C1=O       3.19100    1.949740    1.272810   4.4675   64.97 -0.2299 -0.0869  0.1430   936.7191  0.129787 -383.785778 -383.778048 -383.777103 -383.818036  28.278 -1615.085174 -1624.455139 -1633.345059 -1508.314518
12648    gdb_12649                 CC1CNC(=N)C1=O       3.30981    1.988460    1.298230   5.5077   67.67 -0.2377 -0.0517  0.1860   923.2727  0.131472 -379.954631 -379.946920 -379.945976 -379.986765  28.407 -1560.166842 -1569.548101 -1578.438649 -1452.958184
12649    gdb_12650                 CC1CNC(=O)C1=O       3.32800    1.978850    1.297270   5.7011   62.21 -0.2332 -0.0619  0.1713   906.8194  0.119496 -399.857415 -399.849844 -399.848899 -399.889609  27.359 -1511.433865 -1520.014423 -1528.311347 -1411.000422
12650    gdb_12651                 CC1COC(=N)C1=O       3.36862    2.003250    1.310970   4.4351   63.60 -0.2562 -0.0683  0.1879   902.5194  0.119060 -399.831674 -399.824200 -399.823256 -399.863700  27.072 -1495.281156 -1503.922582 -1512.220134 -1394.742291
12651    gdb_12652                 CC1COC(=O)C1=O       3.39266    1.995260    1.310830   5.1636   58.01 -0.2541 -0.0831  0.1711   886.3536  0.106906 -419.729654 -419.722291 -419.721347 -419.761680  26.188 -1443.533626 -1451.356153 -1459.060709 -1349.732326
12652    gdb_12653                 CC1NCC(=O)C1=O       2.92904    2.094480    1.426620   3.5086   61.32 -0.2175 -0.0924  0.1251   873.9281  0.118643 -399.818397 -399.810768 -399.809824 -399.850681  27.622 -1486.949719 -1495.493882 -1503.791433 -1386.572752
12653    gdb_12654                 CC1OCC(=O)C1=O       3.01536    2.114140    1.411230   3.0161   58.15 -0.2373 -0.1026  0.1346   860.2979  0.105450 -419.697343 -419.689753 -419.688808 -419.729793  26.835 -1423.258183 -1430.938266 -1438.642194 -1329.722946
12654    gdb_12655                 CN1CCC(=O)C1=N       3.28451    2.062060    1.299950   4.2183   68.69 -0.2244 -0.0561  0.1683   914.6497  0.131346 -379.958976 -379.951030 -379.950086 -379.991945  27.934 -1562.893368 -1572.127163 -1581.017711 -1456.208681
12655    gdb_12656                 CN1CCC(=O)C1=O       3.30139    2.058350    1.298630   5.7673   63.91 -0.2349 -0.0611  0.1737   901.6417  0.119157 -399.855876 -399.848100 -399.847156 -399.888994  27.016 -1510.468129 -1518.920047 -1527.217599 -1410.614504
12656    gdb_12657                 OC1CCC(=O)C1=O       3.30530    1.983830    1.295680   2.9980   58.02 -0.2437 -0.1002  0.1435   881.3078  0.106356 -419.708062 -419.700751 -419.699806 -419.739818  26.807 -1429.984452 -1437.839610 -1445.543538 -1336.013724
12657    gdb_12658                 OC1CNC(=N)C1=O       3.44424    2.024210    1.321440   4.3596   60.61 -0.2475 -0.0655  0.1820   868.1244  0.108087 -415.876717 -415.869445 -415.868500 -415.908272  26.933 -1374.941872 -1382.820876 -1390.524803 -1280.484825
12658    gdb_12659                 OC1CNC(=O)C1=O       3.47240    2.005740    1.317330   4.0811   55.21 -0.2458 -0.0760  0.1697   853.1298  0.096089 -435.778535 -435.771404 -435.770460 -435.810086  25.890 -1325.602722 -1332.681651 -1339.793211 -1237.880729
12659    gdb_12660                 OC1COC(=N)C1=O       3.49649    2.039310    1.335760   2.7723   56.63 -0.2700 -0.0827  0.1873   847.6330  0.095590 -435.752156 -435.745112 -435.744168 -435.783623  25.619 -1309.049662 -1316.183185 -1323.294744 -1221.274959
12660    gdb_12661                 OC1COC(=O)C1=O       3.52292    2.025530    1.334040   3.2948   51.11 -0.2669 -0.0974  0.1696   832.4332  0.083332 -455.649017 -455.642033 -455.641089 -455.680537  24.819 -1256.599950 -1262.882570 -1269.401134 -1175.596068
12661    gdb_12662                  CC1C(O)CCC1=O       3.16990    1.836760    1.328690   3.3367   67.34 -0.2366 -0.0168  0.2198   942.9225  0.153543 -384.974928 -384.966760 -384.965815 -385.007445  30.618 -1733.435882 -1744.308103 -1754.384015 -1613.456788
12662    gdb_12663                  CC1C(O)CNC1=O       2.71306    2.239240    1.447600   4.8323   64.53 -0.2372  0.0376  0.2748   886.8389  0.142949 -401.046405 -401.038378 -401.037433 -401.078648  29.801 -1629.684171 -1639.755691 -1649.238607 -1515.910514
12663    gdb_12664                  CC1C(O)COC1=N       3.36747    1.860470    1.374870   3.4788   65.24 -0.2572  0.0268  0.2840   910.6747  0.142848 -401.017452 -401.009505 -401.008561 -401.049642  29.487 -1611.515903 -1621.637623 -1631.121167 -1497.708988
12664    gdb_12665                  CC1C(O)COC1=O       2.69988    2.306960    1.486280   5.0341   60.39 -0.2631  0.0156  0.2788   861.3009  0.130539 -420.922772 -420.915047 -420.914103 -420.954762  28.398 -1564.374289 -1573.746764 -1582.637311 -1457.179437
12665    gdb_12666                  CC1CCC(=O)C1C       3.09878    1.796960    1.303470   2.7682   74.22 -0.2324 -0.0134  0.2190   998.0659  0.177144 -349.050489 -349.042127 -349.041183 -349.083150  31.774 -1917.184322 -1929.712539 -1940.975071 -1784.180652
12666    gdb_12667                  CC1CCC(=O)C1O       3.28960    1.828270    1.344290   1.8606   67.60 -0.2364 -0.0265  0.2099   944.7617  0.153762 -384.974280 -384.966197 -384.965253 -385.006874  30.352 -1733.029256 -1743.954815 -1754.031355 -1613.098481
12667    gdb_12668                  CC1CCC(=O)N1C       2.77755    2.098200    1.381280   3.7304   72.17 -0.2328  0.0385  0.2713   950.4896  0.166488 -365.122252 -365.113926 -365.112981 -365.154927  30.607 -1813.612079 -1825.273706 -1835.942614 -1686.994568
12668    gdb_12669                  CC1CNC(=O)C1C       3.25499    1.815620    1.327270   3.7135   71.07 -0.2339  0.0354  0.2693   968.1384  0.166853 -365.121035 -365.112822 -365.111878 -365.153400  30.933 -1812.848401 -1824.580936 -1835.250472 -1686.036362
12669    gdb_12670                  CC1CNC(=O)C1O       2.72530    2.249620    1.493500   3.6959   63.85 -0.2518  0.0247  0.2765   873.2346  0.143466 -401.048339 -401.040572 -401.039628 -401.080195  29.329 -1630.897774 -1641.132445 -1650.615989 -1516.881271
12670    gdb_12671                  CC1CNC(=O)N1C       2.84701    2.172880    1.426950   3.8973   68.49 -0.2279  0.0669  0.2948   913.5875  0.155507 -381.178649 -381.170469 -381.169524 -381.211115  29.930 -1700.397533 -1711.261596 -1721.337508 -1580.026246
12671    gdb_12672                  CC1COC(=N)C1C       3.28795    1.819660    1.350740   3.1077   72.10 -0.2532  0.0307  0.2839   964.7163  0.166617 -365.094942 -365.086841 -365.085897 -365.127200  30.561 -1796.474808 -1808.277625 -1818.947161 -1669.595626
12672    gdb_12673                  CC1COC(=N)C1O       2.68193    2.301760    1.528090   2.5289   64.72 -0.2684  0.0193  0.2878   866.6357  0.143087 -401.022703 -401.015004 -401.014060 -401.054497  29.069 -1614.810953 -1625.088295 -1634.571839 -1500.755544
12673    gdb_12674                  CC1COC(=O)C1C       2.64559    2.221070    1.458300   4.2563   66.83 -0.2612  0.0159  0.2771   909.9022  0.154329 -384.998365 -384.990439 -384.989495 -385.030485  29.581 -1748.142810 -1759.166888 -1769.243428 -1627.914596
12674    gdb_12675                  CC1COC(=O)C1O       2.71336    2.305050    1.527840   3.2721   59.80 -0.2742  0.0017  0.2759   849.8856  0.130937 -420.923030 -420.915476 -420.914532 -420.954748  28.100 -1564.536187 -1574.015965 -1582.906513 -1457.170652
12675    gdb_12676                  CC1COC(=O)N1C       2.87718    2.189730    1.427680   4.9393   64.63 -0.2434  0.0604  0.3039   898.7835  0.142841 -401.056892 -401.048754 -401.047809 -401.089810  28.784 -1636.264858 -1646.266724 -1655.749640 -1522.914770
12676    gdb_12677                  CC1N(C)CCC1=O       2.77494    1.929370    1.498030   2.3372   70.96 -0.2093 -0.0181  0.1913   938.7344  0.165060 -365.081181 -365.072765 -365.071820 -365.114464  31.052 -1787.839657 -1799.444808 -1810.113716 -1661.603671
12677    gdb_12678                  CC1NCC(=O)C1O       2.62741    2.257900    1.516050   2.1652   63.44 -0.2324 -0.0325  0.1999   871.7213  0.142528 -401.014395 -401.006584 -401.005640 -401.046317  29.544 -1609.597608 -1619.804669 -1629.288213 -1495.622521
12678    gdb_12679                  CC1OCC(=O)C1C       2.62080    2.197910    1.442230   1.9277   67.09 -0.2417 -0.0226  0.2191   915.1258  0.152926 -384.970477 -384.962324 -384.961379 -385.002895  30.292 -1730.642839 -1741.524473 -1751.600385 -1610.601622
12679    gdb_12680                  CC1OCC(=O)C1O       2.68247    2.282750    1.525060   0.9093   60.18 -0.2591 -0.0392  0.2199   851.8234  0.129545 -420.894152 -420.886412 -420.885467 -420.926075  28.744 -1546.414982 -1555.778044 -1564.667964 -1439.178086
12680    gdb_12681                  NC1C(O)COC1=O       2.77363    2.383800    1.534100   3.8591   56.72 -0.2711  0.0020  0.2731   821.0405  0.120779 -436.972447 -436.965371 -436.964426 -437.003690  26.794 -1446.941628 -1455.832175 -1464.129099 -1345.655400
12681    gdb_12682                  OC1CCC(=O)C1O       3.34529    1.878900    1.364560   0.6887   60.07 -0.2451 -0.0365  0.2086   890.2612  0.130313 -420.899661 -420.891892 -420.890948 -420.932127  29.040 -1549.871929 -1559.216793 -1568.107340 -1442.975771
12682    gdb_12683                  OC1CNC(=O)C1O       2.79084    2.368270    1.541670   2.6761   56.96 -0.2590  0.0159  0.2750   816.9323  0.120634 -436.976757 -436.969625 -436.968680 -437.007976  27.261 -1449.646191 -1458.501598 -1466.798522 -1348.344904
12683    gdb_12684                  OC1COC(=N)C1O       2.76269    2.413990    1.563410   1.6884   57.85 -0.2747  0.0117  0.2863   813.5964  0.120127 -436.950646 -436.943556 -436.942611 -436.981848  27.070 -1433.261304 -1442.143066 -1450.439990 -1331.949348
12684    gdb_12685                  OC1COC(=O)C1O       2.78690    2.420340    1.567890   2.7671   53.00 -0.2811 -0.0058  0.2753   796.3247  0.107909 -456.850114 -456.843142 -456.842198 -456.881256  26.172 -1382.447508 -1390.514763 -1398.219319 -1287.835466
12685    gdb_12686                CC1=C(C)C(O)CC1       2.66502    1.943210    1.275710   1.7936   78.12 -0.2291  0.0257  0.2548  1023.5320  0.176427 -349.033021 -349.024042 -349.023097 -349.066359  33.177 -1906.222995 -1918.364039 -1929.625943 -1773.644148
12686    gdb_12687                  CC1CCC(C)=C1C       2.78604    1.851760    1.193120   0.1763   85.74 -0.2148  0.0387  0.2534  1093.7869  0.199680 -313.106873 -313.097651 -313.096707 -313.140226  34.478 -2088.899022 -2102.665315 -2115.113838 -1943.214650
12687    gdb_12688                  CC1OCC(C)=C1C       2.81015    1.931630    1.252680   1.7961   78.80 -0.2194  0.0291  0.2485  1033.6881  0.175487 -349.029374 -349.020284 -349.019340 -349.062829  32.993 -1903.934470 -1916.005860 -1927.268392 -1771.429042
12688    gdb_12689                  CC1CCC(C)C1=O       2.79254    1.933040    1.352340   2.5936   74.26 -0.2327 -0.0137  0.2189   992.9871  0.177136 -349.052967 -349.044502 -349.043558 -349.085875  31.738 -1918.739289 -1931.202873 -1942.465405 -1785.890614
12689    gdb_12690                  CC1CCC(O)C1=O       2.99460    1.948980    1.337510   2.7125   67.11 -0.2507 -0.0278  0.2229   946.1105  0.153838 -384.977338 -384.969313 -384.968368 -385.009786  30.163 -1734.948178 -1745.910133 -1755.986045 -1614.925787
12690    gdb_12691                  CC1CCN(C)C1=O       3.15268    1.932340    1.272770   3.4932   72.85 -0.2339  0.0366  0.2706   990.3921  0.166530 -365.122338 -365.113938 -365.112994 -365.155053  30.565 -1813.666045 -1825.281236 -1835.950772 -1687.073634
12691    gdb_12692                  CC1COC(C)C1=O       2.90623    1.978860    1.383870   1.5957   67.39 -0.2410 -0.0247  0.2163   945.0359  0.152972 -384.972473 -384.964187 -384.963243 -385.005235  30.298 -1731.895347 -1742.693522 -1752.770061 -1612.069993
12692    gdb_12693                  CC1NCC(O)C1=O       3.03465    1.982210    1.363070   2.2607   63.75 -0.2320 -0.0335  0.1985   917.9159  0.142449 -401.014310 -401.006368 -401.005424 -401.046647  29.650 -1609.544270 -1619.669127 -1629.152671 -1495.829599
12693    gdb_12694                  CC1OCC(O)C1=O       3.07366    2.011540    1.388350   1.0635   60.45 -0.2579 -0.0400  0.2179   893.7481  0.129571 -420.894075 -420.886229 -420.885285 -420.926330  28.791 -1546.366664 -1555.663209 -1564.553757 -1439.338101
12694    gdb_12695                  CN1CCC(O)C1=O       3.22767    1.979690    1.294160   3.6914   65.55 -0.2482  0.0253  0.2734   935.2053  0.143271 -401.046563 -401.038601 -401.037656 -401.078841  29.007 -1629.783318 -1639.895625 -1649.378541 -1516.031624
12695    gdb_12696                  CN1CCN(C1=O)C       3.35014    2.010570    1.305590   3.6360   70.30 -0.2248  0.0631  0.2879   951.5791  0.155286 -381.174468 -381.166160 -381.165215 -381.207063  29.538 -1697.773918 -1708.557660 -1718.633572 -1577.483580
12696    gdb_12697                  OC1CCC(O)C1=O       3.12361    1.977620    1.351120   1.6996   60.20 -0.2587 -0.0424  0.2163   895.9391  0.130317 -420.899178 -420.891438 -420.890494 -420.931594  28.808 -1549.568842 -1558.931904 -1567.822451 -1442.641308
12697    gdb_12698                   CC1C(O)CCC1O       3.21814    1.700050    1.323810   2.6744   69.87 -0.2557  0.0670  0.3227   982.6495  0.177210 -386.149077 -386.140285 -386.139340 -386.182003  33.110 -1842.373327 -1854.631087 -1865.892991 -1709.279923
12698    gdb_12699                   CC1CCC(C)C1C       3.10054    1.623050    1.278810   0.1582   84.16 -0.2902  0.0734  0.3636  1095.6343  0.224126 -314.299616 -314.290378 -314.289434 -314.332844  35.518 -2209.504370 -2225.037727 -2238.672243 -2050.370597
12699    gdb_12700                   CC1CCC(C)C1O       3.26890    1.663830    1.317800   1.3701   77.49 -0.2588  0.0644  0.3232  1041.7013  0.200734 -350.228970 -350.219952 -350.219008 -350.262230  34.179 -2028.840136 -2042.733813 -2055.182336 -1882.841382
12700    gdb_12701                   CC1CCC(O)C1C       2.29842    2.126490    1.600950   1.4317   76.97 -0.2586  0.0679  0.3265   964.1460  0.200835 -350.225323 -350.216374 -350.215430 -350.258691  34.104 -2026.551611 -2040.488586 -2052.937109 -1880.620628
12701    gdb_12702                   CC1CCC(O)C1O       2.59084    2.090060    1.456860   2.4283   69.65 -0.2489  0.0501  0.2990   941.6092  0.177905 -386.153949 -386.145613 -386.144669 -386.187186  32.158 -1845.430550 -1857.974455 -1869.236987 -1712.532302
12702    gdb_12703                   CC1COC(C)C1C       3.24731    1.699580    1.318750   1.5318   77.52 -0.2370  0.0768  0.3138  1037.0611  0.200401 -350.223742 -350.214833 -350.213889 -350.256688  33.784 -2025.559519 -2039.521594 -2051.970118 -1879.363727
12703    gdb_12704                   CC1COC(C)C1O       3.38524    1.755230    1.355050   1.7691   70.87 -0.2373  0.0636  0.3009   983.7259  0.176720 -386.151581 -386.142858 -386.141914 -386.184426  32.600 -1843.944609 -1856.245668 -1867.508200 -1710.800377
12704    gdb_12705                   CC1OCC(O)C1C       2.36303    2.244040    1.632120   1.7223   70.44 -0.2386  0.0652  0.3038   914.1215  0.176765 -386.149233 -386.140560 -386.139616 -386.182042  32.551 -1842.471218 -1854.803652 -1866.066184 -1709.304396
12705    gdb_12706                   CC1OCC(O)C1O       2.65526    2.224890    1.547530   1.4123   63.08 -0.2474  0.0647  0.3121   877.7793  0.154374 -422.078917 -422.071079 -422.070135 -422.111087  30.101 -1662.014062 -1673.092734 -1683.169273 -1541.561200
12706    gdb_12707                   OC1CCC(O)C1O       3.22670    1.831460    1.367610   1.1094   62.56 -0.2521  0.0417  0.2938   921.6762  0.154508 -422.081613 -422.073431 -422.072487 -422.114429  30.983 -1663.705827 -1674.568635 -1684.645174 -1543.658335
12707    gdb_12708                  CC12CCC1CC2=O       2.84587    2.162020    1.665740   2.7855   71.67 -0.2333 -0.0161  0.2172   864.2647  0.153142 -347.805974 -347.798227 -347.797283 -347.838128  29.276 -1764.091579 -1775.228609 -1785.305148 -1644.140723
12708    gdb_12709                  CC12CCC1NC2=O       2.87785    2.216450    1.725950   3.5690   68.41 -0.2388  0.0322  0.2709   834.1913  0.142909 -363.878159 -363.870745 -363.869801 -363.909580  28.261 -1660.784145 -1671.240955 -1680.724498 -1546.750699
12709    gdb_12710                  CC12CCC1OC2=N       2.92594    2.261020    1.708160   2.6264   69.08 -0.2572  0.0303  0.2875   834.5251  0.142672 -363.855319 -363.847996 -363.847052 -363.886693  27.976 -1646.451839 -1656.965752 -1666.449296 -1532.388901
12710    gdb_12711                  CC12CCC1OC2=O       2.93203    2.273590    1.717490   4.1391   63.98 -0.2664  0.0123  0.2787   816.2332  0.130725 -383.759731 -383.752562 -383.751618 -383.791014  26.926 -1598.740447 -1608.462444 -1617.352992 -1491.357970
12711    gdb_12712                  CC12CCN1CC2=O       2.91003    2.201250    1.740540   1.9027   68.08 -0.2314 -0.0273  0.2040   831.7888  0.141509 -363.840189 -363.832635 -363.831691 -363.872116  28.327 -1636.957628 -1647.326587 -1656.810130 -1523.241702
12712    gdb_12713                  CC12COC1CC2=O       2.90457    2.229930    1.686700   1.9972   64.62 -0.2447 -0.0278  0.2169   821.7343  0.129278 -383.726087 -383.718628 -383.717684 -383.757858  27.598 -1577.628535 -1587.168554 -1596.059101 -1470.552281
12713    gdb_12714                  CC12NCC1OC2=N       3.03102    2.295310    1.713390   3.4686   65.73 -0.2346  0.0246  0.2592   811.9250  0.131054 -379.889796 -379.882581 -379.881637 -379.920998  27.461 -1519.482296 -1529.174800 -1538.065347 -1411.688800
12714    gdb_12715                  CC12NCC1OC2=O       3.02492    2.307570    1.728130   5.0056   60.59 -0.2390  0.0072  0.2462   793.4702  0.119106 -399.793877 -399.786813 -399.785869 -399.825000  26.428 -1471.563198 -1480.461903 -1488.759455 -1370.457693
12715    gdb_12716                  CC12OCC1CC2=O       2.92739    2.266910    1.712880   3.4946   64.95 -0.2321 -0.0306  0.2015   817.1687  0.129305 -383.726145 -383.718727 -383.717782 -383.757797  27.626 -1577.664930 -1587.230677 -1596.120597 -1470.514003
12716    gdb_12717                  CC12OCC1NC2=N       2.97581    2.303610    1.763760   3.6887   66.80 -0.2331  0.0215  0.2546   805.7572  0.130819 -379.890950 -379.883679 -379.882734 -379.922129  27.714 -1520.206441 -1529.863804 -1538.753724 -1412.398512
12717    gdb_12718                  CC12OCC1NC2=O       3.00127    2.296360    1.759800   4.1630   61.71 -0.2374  0.0128  0.2502   789.9902  0.118840 -399.796403 -399.789274 -399.788330 -399.827540  26.692 -1473.148286 -1482.006203 -1490.303755 -1372.051566
12718    gdb_12719                  CC12OCC1OC2=N       3.03948    2.349200    1.746050   2.9276   62.42 -0.2592  0.0086  0.2678   789.6101  0.118537 -399.772871 -399.765829 -399.764885 -399.803967  26.412 -1458.381744 -1467.294255 -1475.591806 -1357.259296
12719    gdb_12720                  CC12OCC1OC2=O       3.04213    2.356460    1.756850   4.0755   57.32 -0.2604 -0.0091  0.2513   772.0608  0.106582 -419.676058 -419.669166 -419.668222 -419.707081  25.379 -1409.901654 -1418.019738 -1425.724293 -1315.470962
12720    gdb_12721                  NC12CCC1OC2=N       3.01494    2.275410    1.697160   1.6247   65.66 -0.2434  0.0248  0.2681   812.5478  0.131745 -379.900101 -379.892813 -379.891869 -379.931544  27.654 -1525.948776 -1535.595472 -1544.486019 -1418.306509
12721    gdb_12722                  NC12CCC1OC2=O       3.01385    2.284450    1.707100   3.2750   60.53 -0.2430  0.0067  0.2497   794.6119  0.119793 -399.803911 -399.796808 -399.795864 -399.835185  26.618 -1477.859624 -1486.733856 -1495.031407 -1376.848872
12722    gdb_12723                  OC12CCC1CC2=O       3.17870    2.184280    1.600240   2.2842   65.06 -0.2443 -0.0243  0.2200   824.6913  0.129954 -383.731537 -383.724221 -383.723277 -383.763134  27.820 -1581.048459 -1590.678212 -1599.568759 -1473.863019
12723    gdb_12724                  OC12CCC1NC2=O       3.01965    2.238320    1.712080   3.1382   61.41 -0.2416  0.0149  0.2564   794.6251  0.119273 -399.802004 -399.794847 -399.793903 -399.833243  27.101 -1476.662964 -1485.503311 -1493.800862 -1375.630250
12724    gdb_12725                  OC12CCC1OC2=N       3.10661    2.287300    1.694650   1.7006   62.31 -0.2670  0.0151  0.2821   793.2464  0.118977 -399.780050 -399.772985 -399.772041 -399.811219  26.811 -1462.886631 -1471.784709 -1480.082260 -1361.809992
12725    gdb_12726                  OC12CCC1OC2=O       3.08344    2.297570    1.704690   3.0345   57.17 -0.2677 -0.0047  0.2631   776.2451  0.107060 -419.682613 -419.675739 -419.674795 -419.713652  25.730 -1414.014975 -1422.144354 -1429.848910 -1319.594324
12726    gdb_12727                  OC12CNC1CC2=O       3.18275    2.214860    1.617220   2.1334   61.61 -0.2302 -0.0314  0.1988   802.6387  0.118503 -399.768238 -399.761011 -399.760067 -399.799771  27.214 -1455.474495 -1464.270916 -1472.568468 -1354.626269
12727    gdb_12728                  OC12COC1CC2=O       3.20903    2.242800    1.629530   0.8231   57.92 -0.2552 -0.0402  0.2151   782.7643  0.105900 -419.650096 -419.643044 -419.642100 -419.681432  26.217 -1393.610265 -1401.627948 -1409.332503 -1299.375984
12728    gdb_12729                   CC12CCC1CC2O       2.61913    2.107260    1.721980   1.2742   74.35 -0.2474  0.0748  0.3222   895.6240  0.176964 -348.982520 -348.974440 -348.973496 -349.014513  31.497 -1874.533163 -1887.238338 -1898.500869 -1741.110317
12729    gdb_12730                   CC12COC1CC2O       2.52248    2.243040    1.884800   1.3861   66.87 -0.2459  0.0693  0.3152   837.0259  0.153474 -384.904204 -384.896482 -384.895538 -384.936345  29.509 -1689.055935 -1700.208025 -1710.284565 -1568.840898
12730    gdb_12731                   CC12OCC1CC2O       2.62177    2.264230    1.881970   2.4666   66.93 -0.2446  0.0628  0.3074   830.7979  0.153818 -384.912528 -384.905031 -384.904087 -384.944032  29.169 -1694.279320 -1705.572600 -1715.649139 -1573.664560
12731    gdb_12732                   CC1CC2CCC12C       2.60624    2.021510    1.661110   0.1664   81.38 -0.2547  0.0819  0.3366   951.9178  0.200286 -313.056242 -313.047865 -313.046921 -313.088666  32.776 -2057.127614 -2071.424152 -2083.872675 -1910.860286
12732    gdb_12733                   CC1CC2CCC12O       2.68665    2.029550    1.687730   1.2479   74.09 -0.2416  0.0767  0.3183   908.1758  0.176650 -348.982856 -348.974657 -348.973713 -349.015131  31.725 -1874.744006 -1887.374507 -1898.637039 -1741.498117
12733    gdb_12734                   CC1CC2COC12C       2.62475    2.163540    1.791430   1.5883   74.27 -0.2372  0.0746  0.3118   888.6096  0.176641 -348.984574 -348.976488 -348.975544 -349.016698  31.033 -1875.822066 -1888.523476 -1899.786008 -1742.481424
12734    gdb_12735                   CC1CC2OCC12C       2.54119    2.131570    1.750650   1.8940   74.12 -0.2370  0.0750  0.3120   900.6072  0.176743 -348.978599 -348.970527 -348.969583 -349.010915  30.928 -1872.072700 -1884.782895 -1896.045426 -1738.852539
12735    gdb_12736                   CC1CC2OCC12O       2.63031    2.156370    1.763080   0.7880   67.13 -0.2421  0.0619  0.3040   856.4825  0.153124 -384.905386 -384.897651 -384.896706 -384.937311  29.717 -1689.797651 -1700.941583 -1711.017495 -1569.447072
12736    gdb_12737                   CC1OC2CCC12C       2.58082    2.153950    1.752700   1.7048   74.36 -0.2351  0.0777  0.3128   898.2653  0.176551 -348.983916 -348.975829 -348.974885 -349.016078  31.115 -1875.409165 -1888.109948 -1899.372479 -1742.092368
12737    gdb_12738                   CC1OC2CCC12O       2.61453    2.207510    1.795800   2.2645   67.20 -0.2375  0.0634  0.3009   850.0975  0.152898 -384.910073 -384.902304 -384.901360 -384.941878  29.962 -1692.738785 -1703.861383 -1713.937922 -1572.312906
12738    gdb_12739                   CC1OC2COC12C       2.68745    2.249280    1.853820   1.3614   67.36 -0.2416  0.0639  0.3055   840.9331  0.152685 -384.909707 -384.901922 -384.900978 -384.941426  29.471 -1692.509117 -1703.621674 -1713.698214 -1572.029272
12739    gdb_12740                   CN1CC2OCC12C       3.14610    2.082930    1.607650   2.2882   71.57 -0.2065  0.0688  0.2753   882.3717  0.164703 -365.011711 -365.003762 -365.002818 -365.043542  30.213 -1744.246607 -1756.144805 -1766.814340 -1617.099478
12740    gdb_12741                   OC1CC2CCC12O       2.72947    2.077520    1.710300   1.4285   66.64 -0.2371  0.0644  0.3015   858.7537  0.153378 -384.908843 -384.901003 -384.900059 -384.940679  30.379 -1691.966949 -1703.044993 -1713.121533 -1571.560522
12741    gdb_12742                   OC1CC2OCC12O       2.63233    2.213490    1.823610   1.0044   59.60 -0.2458  0.0593  0.3050   805.9634  0.129345 -420.828570 -420.820858 -420.819914 -420.861062  28.711 -1505.261687 -1514.642319 -1523.532866 -1398.381844
12742    gdb_12743                  CC12CC1CC2C#C       3.17473    1.767390    1.474380   0.8847   77.82 -0.2497  0.0498  0.2996   938.6184  0.152797 -310.612622 -310.604669 -310.603724 -310.644511  30.815 -1779.437311 -1790.445702 -1800.521614 -1659.576190
12743    gdb_12744                  CC12CC1CC2C#N       3.18154    1.789370    1.488700   4.2875   72.46 -0.2713  0.0294  0.3007   911.8796  0.142710 -326.721472 -326.713915 -326.712971 -326.753153  28.624 -1699.137495 -1709.505198 -1718.988742 -1585.523225
12744    gdb_12745                  CC12CC1NC2C#N       3.23161    1.811470    1.486490   5.0237   68.91 -0.2341  0.0156  0.2498   893.9715  0.130941 -342.750581 -342.743086 -342.742142 -342.782245  28.151 -1568.799483 -1578.316912 -1587.207459 -1461.551920
12745    gdb_12746                  CC12CC1OC2C#C       3.31702    1.798090    1.498680   2.0096   70.50 -0.2351  0.0202  0.2553   898.2057  0.128540 -346.524936 -346.517223 -346.516279 -346.556674  29.294 -1588.080324 -1597.461584 -1606.352131 -1481.239387
12746    gdb_12747                  CC12CC1OC2C#N       3.32344    1.821400    1.516190   4.5555   65.21 -0.2586 -0.0018  0.2568   871.4814  0.118196 -362.630383 -362.623018 -362.622073 -362.661955  27.263 -1505.645095 -1514.355547 -1522.652471 -1405.077365
12747    gdb_12748                  CC12CN1CC2C#N       3.36781    1.764510    1.489430   2.6764   68.73 -0.2550  0.0189  0.2739   892.8954  0.131023 -342.758864 -342.751422 -342.750478 -342.790510  27.762 -1573.997140 -1583.547827 -1592.438374 -1466.738282
12748    gdb_12749                  CC12NC1CC2C#C       3.23138    1.797600    1.467720   2.2831   74.70 -0.2263  0.0515  0.2777   920.9469  0.141271 -326.651109 -326.643273 -326.642329 -326.682933  30.106 -1654.984079 -1665.176708 -1674.660251 -1541.459543
12749    gdb_12750                  CC12NC1CC2C#N       3.23802    1.823780    1.486260   5.5894   69.36 -0.2439  0.0308  0.2747   892.9311  0.131136 -342.760002 -342.752557 -342.751613 -342.791616  27.938 -1574.711245 -1584.260050 -1593.150597 -1467.432307
12750    gdb_12751                  CC12OC1CC2C#C       3.26175    1.838470    1.482570   2.0648   70.81 -0.2452  0.0452  0.2904   898.8378  0.128363 -346.537382 -346.529594 -346.528650 -346.569240  29.463 -1595.890301 -1605.224498 -1614.115045 -1489.124665
12751    gdb_12752                  CC12OC1CC2C#N       3.27238    1.862890    1.498700   5.1668   65.57 -0.2704  0.0236  0.2940   872.0087  0.118201 -362.645282 -362.637884 -362.636939 -362.676934  27.298 -1514.994351 -1523.684096 -1531.981020 -1414.476822
12752    gdb_12753                  NC12CC1NC2C#N       3.27325    1.835820    1.503930   5.9900   65.54 -0.2215  0.0189  0.2404   866.3341  0.119881 -358.793862 -358.786439 -358.785495 -358.825413  28.034 -1447.354529 -1456.027958 -1464.325509 -1346.413431
12753    gdb_12754                  NC12CC1OC2C#N       3.36751    1.844110    1.534920   5.5159   61.75 -0.2367  0.0012  0.2378   843.6807  0.107039 -378.673287 -378.665971 -378.665027 -378.704775  27.216 -1383.963569 -1391.815590 -1399.520145 -1289.720503
12754    gdb_12755                  OC12CC1CC2C#C       3.29730    1.770000    1.486450   0.7787   70.44 -0.2465  0.0463  0.2927   894.9195  0.129206 -346.535625 -346.527984 -346.527040 -346.567211  29.637 -1594.787768 -1604.214208 -1613.104756 -1487.851449
12755    gdb_12756                  OC12CC1CC2C#N       3.30374    1.792770    1.501740   3.2109   65.26 -0.2732  0.0257  0.2989   868.0682  0.119046 -362.644210 -362.636969 -362.636025 -362.675594  27.446 -1514.321662 -1523.109925 -1531.407477 -1413.635960
12756    gdb_12757                  OC12CC1NC2C#C       3.34617    1.793710    1.487510   0.9736   67.12 -0.2209  0.0321  0.2530   876.2090  0.117627 -362.565701 -362.558189 -362.557245 -362.597185  29.014 -1465.056557 -1473.674766 -1481.972318 -1364.433607
12757    gdb_12758                  OC12CC1NC2C#N       3.35724    1.815280    1.503670   3.9035   61.90 -0.2405  0.0113  0.2518   849.4711  0.107371 -378.672878 -378.665751 -378.664807 -378.704158  26.901 -1383.706918 -1391.677538 -1399.382093 -1289.333330
12758    gdb_12759                  OC12CC1OC2C#C       3.44813    1.799620    1.514030   2.3000   63.35 -0.2357  0.0153  0.2511   854.1154  0.104888 -382.446192 -382.438827 -382.437883 -382.477560  28.116 -1402.334523 -1410.156423 -1417.860978 -1308.376345
12759    gdb_12760                  OC12CC1OC2C#N       3.45328    1.825320    1.533990   3.7305   58.21 -0.2597 -0.0069  0.2528   826.8148  0.094556 -398.551247 -398.544253 -398.543309 -398.582422  26.040 -1319.653310 -1326.818835 -1333.930394 -1231.951397
12760    gdb_12761                  CC12CC1CC2C=O       3.23312    1.647190    1.349040   3.0100   72.53 -0.2358 -0.0222  0.2136   973.2992  0.152855 -347.788145 -347.780170 -347.779226 -347.820795  29.675 -1752.903721 -1763.897679 -1773.974218 -1633.264110
12761    gdb_12762                  CC12CC1CN2C=O       3.60593    1.709050    1.395760   4.2535   70.38 -0.2321  0.0251  0.2572   929.1845  0.142005 -363.854441 -363.846768 -363.845823 -363.886494  28.499 -1645.900886 -1656.195171 -1665.678087 -1532.264026
12762    gdb_12763                  CC12CC1OC2C=O       3.15549    1.827450    1.436360   2.8493   65.00 -0.2482 -0.0368  0.2114   902.9306  0.128271 -383.702307 -383.694491 -383.693547 -383.734831  28.342 -1562.706370 -1572.022369 -1580.912917 -1456.102632
12763    gdb_12764                  CC12CN1CC2C=O       3.03042    1.917730    1.581520   1.6201   68.56 -0.2354 -0.0278  0.2076   880.2070  0.141098 -363.827650 -363.819831 -363.818886 -363.859963  28.675 -1629.089293 -1639.291961 -1648.774877 -1515.615585
12764    gdb_12765                  CC12NC1CC2C=O       3.29646    1.677940    1.367730   4.0159   69.28 -0.2236 -0.0181  0.2054   947.4511  0.141490 -363.829702 -363.821903 -363.820959 -363.862038  28.908 -1630.376941 -1640.592160 -1650.075704 -1516.917666
12765    gdb_12766                  CC12OC1CC2C=O       3.33109    1.708510    1.376970   3.2542   65.50 -0.2398 -0.0251  0.2147   926.3616  0.128547 -383.715412 -383.707672 -383.706728 -383.747732  28.274 -1570.929876 -1580.293565 -1589.184113 -1464.198125
12766    gdb_12767                  OC12CC1CC2C=O       2.98021    1.978970    1.584480   1.5940   64.62 -0.2423 -0.0250  0.2173   854.8916  0.129140 -383.712436 -383.704850 -383.703906 -383.744427  28.331 -1569.062409 -1578.522735 -1587.413282 -1462.124208
12767    gdb_12768                  OC12CC1NC2C=O       3.04303    1.999510    1.553480   1.7763   61.01 -0.2298 -0.0292  0.2006   840.8882  0.117450 -399.743861 -399.736313 -399.735369 -399.776029  27.845 -1440.177708 -1448.772699 -1457.070250 -1339.727950
12768    gdb_12769                  OC12CC1OC2C=O       3.48862    1.821720    1.595170   3.2973   58.44 -0.2439 -0.0333  0.2106   823.9071  0.104800 -419.622606 -419.615285 -419.614341 -419.654274  26.892 -1376.360043 -1384.208925 -1391.913481 -1282.334094
12769    gdb_12770                  CN=C1NC2CC12O       3.89667    1.695880    1.309170   2.4313   68.63 -0.2191  0.0163  0.2355   945.5701  0.129428 -379.868670 -379.860659 -379.859715 -379.901049  29.561 -1506.225540 -1515.418547 -1524.309095 -1399.170622
12770    gdb_12771                  CN=C1OC2CC12C       3.83663    1.674010    1.319360   2.0920   71.96 -0.2467  0.0265  0.2732   974.1481  0.140921 -363.834394 -363.826238 -363.825294 -363.866959  29.582 -1633.321213 -1643.312412 -1652.795955 -1520.005638
12771    gdb_12772                  CN=C1OC2CC12N       3.96793    1.668100    1.321120   1.1090   68.37 -0.2397  0.0232  0.2629   950.2685  0.130268 -379.879085 -379.871183 -379.870238 -379.911296  29.084 -1512.761047 -1522.022452 -1530.912372 -1405.600707
12772    gdb_12773                  CN=C1OC2CC12O       4.01376    1.685110    1.324300   1.4637   64.89 -0.2455  0.0151  0.2606   929.2172  0.117313 -399.754047 -399.746278 -399.745333 -399.786199  28.322 -1446.569515 -1455.025826 -1463.322750 -1346.109716
12773    gdb_12774                   CC12CC1CC2CO       3.41910    1.489970    1.269060   1.2424   75.01 -0.2424  0.0790  0.3214  1046.2499  0.176695 -348.974087 -348.965601 -348.964657 -349.006786  32.128 -1869.241379 -1881.691786 -1892.954317 -1736.261555
12774    gdb_12775                   CC12CC1OC2CO       3.70952    1.532950    1.316610   2.6717   67.54 -0.2394  0.0657  0.3052   989.0384  0.152975 -384.894173 -384.886121 -384.885177 -384.926505  30.325 -1682.761392 -1693.706404 -1703.782944 -1562.666210
12775    gdb_12776                   CC12CN1CC2CO       3.58899    1.482780    1.274730   2.6507   71.11 -0.2271  0.0719  0.2990  1025.0383  0.165124 -365.013302 -365.004944 -365.003999 -365.045993  31.220 -1745.244974 -1756.886521 -1767.555429 -1618.637503
12776    gdb_12777                   CC12NC1CC2CO       3.49419    1.507760    1.277100   2.5867   71.35 -0.2215  0.0759  0.2974  1021.9494  0.165405 -365.015862 -365.007535 -365.006591 -365.048419  31.389 -1746.851397 -1758.512396 -1769.181932 -1620.159840
12777    gdb_12778                   CC12OC1CC2CO       3.56765    1.536570    1.296100   1.0502   67.78 -0.2453  0.0778  0.3231   996.6007  0.152340 -384.901701 -384.893386 -384.892442 -384.934359  30.764 -1687.485280 -1698.265257 -1708.341797 -1567.594666
12778    gdb_12779                   CCC1CC2CC12C       3.35390    1.474500    1.255490   0.3045   82.07 -0.2405  0.0871  0.3276  1104.1070  0.200121 -313.053908 -313.045210 -313.044265 -313.086729  33.402 -2055.663008 -2069.758115 -2082.206011 -1909.644801
12779    gdb_12780                   CCC1CC2CC12O       3.47653    1.474330    1.260490   1.1726   74.66 -0.2429  0.0803  0.3232  1060.0998  0.176426 -348.976984 -348.968540 -348.967596 -349.009583  32.309 -1871.059273 -1883.536034 -1894.798566 -1738.016697
12780    gdb_12781                   CCC1CC2OC12C       3.48716    1.518860    1.278340   1.7704   74.86 -0.2425  0.0885  0.3310  1055.7552  0.175760 -348.981538 -348.973020 -348.972076 -349.014303  32.031 -1873.916949 -1886.347275 -1897.609806 -1740.978540
12781    gdb_12782                   CCC1OC2CC12C       3.59906    1.512290    1.295270   1.7134   75.05 -0.2277  0.0833  0.3110  1051.0940  0.175944 -348.972961 -348.964498 -348.963554 -349.005614  31.961 -1868.534804 -1880.999643 -1892.262175 -1735.526114
12782    gdb_12783                   CCC1OC2CC12O       3.72685    1.511900    1.301690   2.1697   67.80 -0.2288  0.0722  0.3010  1006.5865  0.152267 -384.894129 -384.885956 -384.885011 -384.926518  30.841 -1682.733782 -1693.602865 -1703.678777 -1562.674368
12783    gdb_12784                   COC1CC2CC12C       3.39154    1.612270    1.350440   1.0080   75.75 -0.2400  0.0861  0.3261  1019.2529  0.176246 -348.971847 -348.963382 -348.962438 -349.004530  31.711 -1867.835759 -1880.299343 -1891.561875 -1734.845894
12784    gdb_12785                   COC1CC2CC12O       3.52133    1.610290    1.354890   0.8406   68.31 -0.2455  0.0848  0.3303   976.3702  0.152609 -384.894780 -384.886618 -384.885674 -384.927171  30.569 -1683.142290 -1694.018276 -1704.094816 -1563.084131
12785    gdb_12786                   COC1CC2NC12C       3.47673    1.626370    1.340460   2.1377   72.52 -0.2218  0.0771  0.2989  1003.0474  0.164652 -365.008541 -365.000192 -364.999248 -365.041161  31.008 -1742.257403 -1753.904598 -1764.574133 -1615.605379
12786    gdb_12787                   COC1CC2OC12C       3.52853    1.646090    1.345690   2.5739   68.59 -0.2444  0.0802  0.3246   983.4814  0.151750 -384.894430 -384.886132 -384.885188 -384.927080  30.370 -1682.922662 -1693.713307 -1703.789846 -1563.027028
12787    gdb_12788                   COC1CN2CC12C       3.56137    1.599020    1.356100   1.5679   71.95 -0.2288  0.0754  0.3043   999.2207  0.164559 -365.010151 -365.001785 -365.000841 -365.042855  30.871 -1743.267693 -1754.904220 -1765.573755 -1616.668379
12788    gdb_12789                   OCC1CC2CC12O       2.99838    1.872580    1.445820   2.4650   67.55 -0.2347  0.0650  0.2997   920.7484  0.153198 -384.898905 -384.890802 -384.889858 -384.931207  30.824 -1685.730765 -1696.643774 -1706.720314 -1565.616757
12789    gdb_12790                   OCC1OC2CC12O       3.84355    1.531700    1.322610   2.7291   60.36 -0.2401  0.0589  0.2990   944.4117  0.129252 -420.814913 -420.807152 -420.806208 -420.846971  29.213 -1496.691796 -1506.041680 -1514.932228 -1389.539614
12790    gdb_12791                  CC12CC1C=CCC2       3.43110    1.974280    1.553080   0.3614   79.87 -0.2193  0.0248  0.2441   908.3340  0.179026 -311.881465 -311.874112 -311.873168 -311.912378  29.946 -1947.796094 -1960.958095 -1972.220626 -1813.951561
12791    gdb_12792                  CC12CC1C=CCO2       3.51888    2.114480    1.641890   0.9245   72.91 -0.2169  0.0166  0.2335   848.1193  0.154468 -347.796356 -347.789167 -347.788222 -347.827210  28.692 -1758.056197 -1769.543377 -1779.619289 -1637.289580
12792    gdb_12793                  CC12CC1N=COC2       3.66247    2.095190    1.636110   2.1869   68.41 -0.2305  0.0185  0.2490   827.5706  0.143750 -363.864793 -363.857741 -363.856797 -363.895699  27.298 -1652.396859 -1663.080828 -1672.564371 -1538.040247
12793    gdb_12794                  CC12CCC=CC1N2       3.53632    1.997730    1.557360   1.6455   76.16 -0.2191  0.0088  0.2279   886.7376  0.167732 -327.925530 -327.918283 -327.917339 -327.956420  29.118 -1826.843106 -1839.182443 -1849.851979 -1699.361515
12794    gdb_12795                  CC12CCC=CC1O2       3.64896    2.021760    1.574150   1.7362   72.42 -0.2357  0.0037  0.2394   867.0639  0.154728 -347.811238 -347.804042 -347.803098 -347.842132  28.533 -1767.394786 -1778.877573 -1788.954113 -1646.653269
12795    gdb_12796                  OC12CC1C=CCC2       3.48656    2.015360    1.573700   1.4750   72.54 -0.2236  0.0200  0.2436   860.1857  0.155316 -347.805344 -347.798256 -347.797312 -347.836031  28.827 -1763.696248 -1775.246806 -1785.323346 -1642.824837
12796    gdb_12797                  OC12CC1N=COC2       3.72703    2.138960    1.656490   2.6639   61.25 -0.2344  0.0137  0.2481   780.6830  0.120049 -399.786751 -399.780004 -399.779060 -399.817355  26.163 -1467.091569 -1476.189195 -1484.486746 -1365.660387
12797    gdb_12798                  CC12CC1CC=CC2       3.38758    1.988010    1.532620   0.2269   79.68 -0.2338  0.0319  0.2657   913.3723  0.178800 -311.881573 -311.874156 -311.873212 -311.912674  29.910 -1947.863865 -1960.985705 -1972.248237 -1814.137304
12798    gdb_12799                  CC12CC1CN=CO2       3.57036    2.130200    1.639940   2.1878   68.40 -0.2413  0.0303  0.2716   830.2312  0.143382 -363.866588 -363.859500 -363.858556 -363.897662  27.417 -1653.523238 -1664.184616 -1673.668159 -1539.272047
12799    gdb_12800                  CC12CC1OC=NC2       3.58814    2.101450    1.615830   2.0870   67.99 -0.2415  0.0284  0.2698   833.7653  0.143575 -363.863098 -363.856036 -363.855092 -363.894113  27.331 -1651.333232 -1662.010925 -1671.494468 -1537.045017
12800    gdb_12801                  CC12CC=CCC1O2       3.56623    2.039740    1.531750   1.7629   72.43 -0.2412  0.0289  0.2701   877.9099  0.154464 -347.813145 -347.805886 -347.804942 -347.844242  28.508 -1768.591446 -1780.034700 -1790.111240 -1647.977313
12801    gdb_12802                  OC12CC1CC=CC2       3.43605    2.032060    1.549470   1.2516   72.31 -0.2293  0.0291  0.2584   865.5364  0.154609 -347.803776 -347.796381 -347.795436 -347.835055  29.123 -1762.712314 -1774.070227 -1784.146139 -1642.212388
12802    gdb_12803                  OC12CC1OC=NC2       3.66724    2.143640    1.642300   2.0694   60.80 -0.2411  0.0231  0.2641   785.4380  0.119851 -399.785645 -399.778888 -399.777944 -399.816335  26.212 -1466.397544 -1475.488895 -1483.786446 -1365.020328
12803    gdb_12804                  CC12CC1CCC=C2       3.24794    2.002790    1.548460   0.2862   80.19 -0.2264  0.0256  0.2520   916.2359  0.178964 -311.877911 -311.870448 -311.869504 -311.909107  29.969 -1945.565927 -1958.658902 -1969.921433 -1811.898980
12804    gdb_12805                  CC12CC1COC=N2       3.67355    2.086180    1.638570   1.9754   68.75 -0.2305  0.0208  0.2513   830.4850  0.143563 -363.866211 -363.859141 -363.858196 -363.897180  27.376 -1653.286667 -1663.959340 -1673.442256 -1538.969588
12805    gdb_12806                  CC12CC1OCC=C2       3.39478    2.097130    1.607420   1.2966   73.31 -0.2317  0.0151  0.2468   860.4150  0.154509 -347.793217 -347.785950 -347.785006 -347.824257  28.614 -1756.086447 -1767.524681 -1777.601220 -1635.436546
12806    gdb_12807                  CC12NC1CCC=C2       3.35313    2.019530    1.543310   1.5798   76.59 -0.2308  0.0202  0.2509   898.0042  0.167489 -327.920547 -327.913197 -327.912253 -327.951724  29.199 -1823.716229 -1835.990933 -1846.660468 -1696.414733
12807    gdb_12808                  CC12OC1CCC=C2       3.45803    2.023150    1.532050   1.9938   72.60 -0.2402  0.0075  0.2477   884.6036  0.154574 -347.806520 -347.799174 -347.798230 -347.837840  28.613 -1764.434199 -1775.822860 -1785.899399 -1643.960001
12808    gdb_12809                  OC12CC1CCC=C2       3.50136    2.007050    1.564870   1.2552   72.50 -0.2236  0.0213  0.2449   864.6115  0.155162 -347.804390 -347.797274 -347.796330 -347.835113  28.913 -1763.097605 -1774.630593 -1784.707132 -1642.248784
12809    gdb_12810                  OC12CC1OCC=C2       3.66049    2.075970    1.618590   2.2917   65.50 -0.2200  0.0116  0.2316   813.9911  0.130640 -383.715295 -383.708337 -383.707393 -383.745968  27.628 -1570.856457 -1580.710859 -1589.601406 -1463.091199
12810    gdb_12811                   CC12CC1CCCC2       3.14167    1.886170    1.498220   0.1701   81.20 -0.2525  0.0846  0.3370   966.9501  0.202962 -313.084929 -313.077248 -313.076304 -313.116259  31.315 -2075.128965 -2089.862249 -2102.310772 -1928.175142
12811    gdb_12812                   CC12CC1CCCO2       3.22179    2.011030    1.580000   1.1871   74.19 -0.2210  0.0826  0.3036   906.0467  0.178511 -349.002182 -348.994665 -348.993721 -349.033442  30.088 -1886.871245 -1899.929707 -1911.192239 -1752.988435
12812    gdb_12813                   CC12CC1CCOC2       3.28572    1.960940    1.561990   1.3162   74.38 -0.2433  0.0864  0.3297   909.0664  0.179053 -349.003773 -348.996324 -348.995380 -349.034990  29.677 -1887.869612 -1900.970745 -1912.233276 -1753.959819
12813    gdb_12814                   CC12CC1COCC2       3.33161    1.912940    1.542870   1.2321   74.28 -0.2443  0.0822  0.3265   914.6736  0.179032 -349.001493 -348.994075 -348.993131 -349.032650  29.673 -1886.438891 -1899.559477 -1910.822008 -1752.491447
12814    gdb_12815                   CC12CC1COCO2       3.41566    2.049190    1.631640   1.6153   66.93 -0.2358  0.0769  0.3128   853.7899  0.154789 -384.924399 -384.917197 -384.916253 -384.955457  28.279 -1701.728479 -1713.206874 -1723.283414 -1580.833850
12815    gdb_12816                   CC12CC1OCCC2       3.24601    1.977130    1.560570   1.4352   74.45 -0.2351  0.0884  0.3235   909.1024  0.178523 -349.001974 -348.994464 -348.993520 -349.033226  29.990 -1886.740723 -1899.803578 -1911.066109 -1752.852893
12816    gdb_12817                   CC12CC1OCCO2       3.32352    2.109370    1.642890   0.4302   67.60 -0.2260  0.0838  0.3098   850.3884  0.154001 -384.917317 -384.909969 -384.909025 -384.948516  28.755 -1697.284461 -1708.671239 -1718.747779 -1576.478311
12817    gdb_12818                   CC12CC1OCOC2       3.39764    2.055590    1.624750   1.8935   67.16 -0.2464  0.0896  0.3360   852.9093  0.154925 -384.926418 -384.919218 -384.918274 -384.957452  28.169 -1702.995420 -1714.475070 -1724.551609 -1582.085731
12818    gdb_12819                   CC12CCCCC1O2       3.35355    1.930670    1.508050   1.7216   74.09 -0.2539  0.0857  0.3396   925.9891  0.178600 -349.019716 -349.012162 -349.011218 -349.051059  29.967 -1897.873988 -1910.909232 -1922.171764 -1764.043261
12819    gdb_12820                   CC12CCOCC1N2       3.44594    1.929620    1.543680   0.7754   70.75 -0.2407  0.0739  0.3146   893.4967  0.167615 -365.046332 -365.039029 -365.038085 -365.077430  28.873 -1765.971596 -1778.275165 -1788.944700 -1638.364503
12820    gdb_12821                   CC12CCOCC1O2       3.56764    1.954480    1.553070   1.3134   67.27 -0.2495  0.0835  0.3330   874.2386  0.154600 -384.934834 -384.927544 -384.926600 -384.965980  28.365 -1708.276536 -1719.699710 -1729.776249 -1587.437128
12821    gdb_12822                   CC12CN1CCOC2       3.33438    2.038480    1.620000   0.4193   71.13 -0.2183  0.0885  0.3068   873.9614  0.166997 -365.038114 -365.030746 -365.029802 -365.069328  28.930 -1760.814727 -1773.077508 -1783.747043 -1633.280425
12822    gdb_12823                   CC12COCCC1N2       3.36777    2.011250    1.528300   0.7102   70.70 -0.2399  0.0731  0.3131   891.4142  0.167450 -365.046003 -365.038650 -365.037706 -365.077185  28.952 -1765.765145 -1778.037339 -1788.706874 -1638.210763
12823    gdb_12824                   CC12COCCC1O2       3.46193    2.008700    1.560730   2.4753   67.29 -0.2522  0.0849  0.3372   872.7406  0.154561 -384.933525 -384.926209 -384.925265 -384.964729  28.353 -1707.455127 -1718.861985 -1728.938525 -1586.652114
12824    gdb_12825                   OC12CC1CCCC2       3.19636    1.922080    1.519650   1.2656   73.95 -0.2447  0.0848  0.3295   917.6069  0.179138 -349.009860 -349.002421 -349.001476 -349.040992  30.275 -1891.689259 -1904.796667 -1916.058571 -1757.726128
12825    gdb_12826                   OC12CC1CCOC2       3.33902    1.997540    1.582770   0.5596   67.08 -0.2393  0.0752  0.3145   861.0979  0.155250 -384.926985 -384.919786 -384.918842 -384.957988  28.640 -1703.351218 -1714.831495 -1724.908034 -1582.422076
12826    gdb_12827                   OC12CC1COCC2       3.39938    1.948350    1.564370   2.0473   67.09 -0.2472  0.0784  0.3256   865.7381  0.155198 -384.925691 -384.918519 -384.917575 -384.956640  28.625 -1702.539221 -1714.036441 -1724.112980 -1581.576194
12827    gdb_12828                   OC12CC1OCCC2       3.30733    2.015930    1.582430   2.0959   67.29 -0.2374  0.0794  0.3168   860.9429  0.154704 -384.926091 -384.918830 -384.917886 -384.957128  28.944 -1702.790225 -1714.231596 -1724.308136 -1581.882418
12828    gdb_12829                   OC12CC1OCOC2       3.45961    2.095720    1.646180   1.7550   60.02 -0.2475  0.0685  0.3160   805.8738  0.131181 -420.848761 -420.841839 -420.840895 -420.879532  27.090 -1517.931721 -1527.808085 -1536.698632 -1409.971935
12829    gdb_12830                  CC12CCC1=CCC2       3.05780    2.193920    1.676070   0.3925   80.96 -0.2199  0.0240  0.2439   878.8795  0.178442 -311.860632 -311.853262 -311.852318 -311.891662  29.770 -1934.723199 -1947.874532 -1959.137064 -1800.952085
12830    gdb_12831                  CC12CCC1=CCO2       3.11759    2.355440    1.733670   1.3299   74.09 -0.2243  0.0095  0.2337   826.4183  0.154251 -347.781067 -347.773909 -347.772965 -347.811974  28.313 -1748.462212 -1759.968845 -1770.045384 -1627.728853
12831    gdb_12832                  CC12CCC=C1CO2       3.18026    2.262680    1.712000   1.4065   73.37 -0.2339  0.0071  0.2410   833.3910  0.154527 -347.778092 -347.770982 -347.770038 -347.808915  28.211 -1746.595373 -1758.132126 -1768.208665 -1625.809303
12832    gdb_12833                  CC12COC1=NCC2       3.12393    2.381380    1.757470   3.7495   67.91 -0.2447  0.0168  0.2615   802.7713  0.143731 -363.842381 -363.835497 -363.834553 -363.873035  26.945 -1638.333128 -1649.122517 -1658.606061 -1523.818383
12833    gdb_12834                  OC12CCC1=CCC2       3.18398    2.217500    1.700660   1.5827   74.12 -0.2288  0.0163  0.2451   836.9001  0.154708 -347.785788 -347.778616 -347.777672 -347.816729  28.670 -1751.424682 -1762.922530 -1772.999069 -1630.712658
12834    gdb_12835                  OC12CNC1=NCC2       3.20290    2.392940    1.760350   2.3183   65.51 -0.2281  0.0115  0.2395   780.0791  0.132528 -379.891133 -379.884354 -379.883410 -379.921687  26.764 -1520.321275 -1530.287373 -1539.177921 -1412.121153
12835    gdb_12836                  OC12COC1=NCC2       3.21820    2.430010    1.772410   2.5989   61.16 -0.2477 -0.0015  0.2462   761.8610  0.119865 -399.763927 -399.757264 -399.756320 -399.794438  25.880 -1452.769304 -1461.919640 -1470.217191 -1351.279763
12836    gdb_12837                  CC12CC=CC1CO2       3.04703    2.385900    1.793010   1.5144   71.96 -0.2393  0.0207  0.2600   814.5478  0.154757 -347.805765 -347.798746 -347.797801 -347.836624  27.754 -1763.960429 -1775.554286 -1785.630198 -1643.196950
12837    gdb_12838                  CC12CCC1C=CC2       2.86079    2.360830    1.734790   0.1298   79.04 -0.2332  0.0284  0.2616   860.5743  0.178793 -311.878856 -311.871637 -311.870693 -311.909811  29.280 -1946.158923 -1959.405010 -1970.667542 -1812.340746
12838    gdb_12839                  CC12CCC1N=CO2       2.91878    2.583420    1.845950   1.8146   67.10 -0.2410  0.0228  0.2638   785.2546  0.143513 -363.876322 -363.869404 -363.868460 -363.907358  26.770 -1659.631411 -1670.399465 -1679.883009 -1545.356374
12839    gdb_12840                  CC12COC1C=CC2       2.91855    2.437900    1.761130   1.9717   71.48 -0.2392  0.0126  0.2517   819.5561  0.154933 -347.800470 -347.793438 -347.792494 -347.831447  27.611 -1760.637769 -1772.223468 -1782.300008 -1639.948336
12840    gdb_12841                  OC12CCC1C=CC2       2.91228    2.399240    1.763610   1.3064   71.92 -0.2360  0.0255  0.2614   817.7400  0.154838 -347.804444 -347.797336 -347.796392 -347.835627  28.317 -1763.131490 -1774.669498 -1784.746038 -1642.571323
12841    gdb_12842                  OC12COC1C=CC2       2.96148    2.488310    1.792850   2.6444   64.49 -0.2425  0.0083  0.2508   776.3086  0.131075 -383.724086 -383.717228 -383.716284 -383.755018  26.600 -1576.372889 -1586.290041 -1595.180589 -1468.770156
12842    gdb_12843                  CC12CCC1CC=C2       2.81801    2.321170    1.765640   0.1237   79.38 -0.2342  0.0280  0.2622   863.8303  0.178770 -311.879358 -311.872091 -311.871147 -311.910361  29.372 -1946.473932 -1959.689899 -1970.952431 -1812.685876
12843    gdb_12844                  CC12CCC1OC=N2       2.93520    2.532220    1.850740   1.4936   67.23 -0.2425  0.0217  0.2642   787.3121  0.143518 -363.874895 -363.867983 -363.867038 -363.905922  26.791 -1658.735955 -1669.507775 -1678.990691 -1544.455271
12844    gdb_12845                  CC12COC1CC=C2       2.90548    2.402630    1.786430   1.6665   72.31 -0.2411  0.0199  0.2610   822.0994  0.154822 -347.802543 -347.795474 -347.794529 -347.833478  27.727 -1761.938595 -1773.501076 -1783.576988 -1641.222807
12845    gdb_12846                  CC12OCC1CC=C2       3.03369    2.330890    1.800680   1.8262   71.98 -0.2361  0.0152  0.2512   819.8885  0.154752 -347.805049 -347.797960 -347.797015 -347.836044  27.822 -1763.511133 -1775.061064 -1785.136976 -1642.832995
12846    gdb_12847                  OC12CCC1CC=C2       2.91198    2.364390    1.773290   1.5395   72.17 -0.2421  0.0134  0.2555   819.8875  0.155223 -347.807877 -347.800927 -347.799983 -347.838580  28.162 -1765.285728 -1776.922883 -1786.999422 -1644.424358
12847    gdb_12848                  OC12COC1CC=C2       2.99339    2.453340    1.795080   2.3964   65.21 -0.2470  0.0038  0.2508   778.3266  0.131389 -383.728636 -383.721927 -383.720983 -383.759203  26.453 -1579.228055 -1589.238706 -1598.129254 -1471.396281
12848    gdb_12849                   CC12CCC1CCC2       2.70825    2.211580    1.651660   0.1109   80.60 -0.2719  0.0795  0.3513   920.4599  0.202464 -313.083178 -313.075487 -313.074543 -313.114878  30.947 -2074.030197 -2088.757205 -2101.205729 -1927.308552
12849    gdb_12850                   CC12CCC1CCO2       2.75067    2.351340    1.785760   1.2751   73.59 -0.2400  0.0798  0.3198   858.1916  0.178450 -349.012641 -349.005210 -349.004266 -349.044076  29.466 -1893.434361 -1906.546790 -1917.809321 -1759.661365
12850    gdb_12851                   CC12CCC1COC2       2.81165    2.267470    1.755320   1.5041   73.61 -0.2472  0.0835  0.3307   863.1950  0.178717 -349.006406 -348.998952 -348.998008 -349.038114  29.188 -1889.521843 -1902.619838 -1913.882370 -1755.920157
12851    gdb_12852                   CC12CCC1OCC2       2.82676    2.261840    1.758430   1.4461   73.44 -0.2393  0.0813  0.3207   862.9404  0.178595 -349.008744 -349.001316 -349.000372 -349.040211  29.370 -1890.988959 -1904.103269 -1915.365801 -1757.236043
12852    gdb_12853                   CC12CCC1OCO2       2.86087    2.432000    1.827950   1.3324   66.41 -0.2513  0.0811  0.3324   811.6559  0.154506 -384.937897 -384.930708 -384.929764 -384.969209  27.869 -1710.198596 -1721.685148 -1731.761688 -1589.463354
12853    gdb_12854                   CC12CCCC1CO2       2.93841    2.223260    1.774580   1.6476   73.50 -0.2397  0.0820  0.3217   860.1047  0.178645 -349.015637 -349.008271 -349.007326 -349.046791  29.344 -1895.314378 -1908.467595 -1919.729499 -1761.365052
12854    gdb_12855                   CC12CCOC1CO2       3.05028    2.288420    1.813730   0.9389   66.47 -0.2458  0.0806  0.3264   814.4876  0.154731 -384.935833 -384.928688 -384.927744 -384.966890  27.797 -1708.903417 -1720.417580 -1730.494119 -1588.008161
12855    gdb_12856                   CC12COC1CCC2       2.82536    2.255740    1.757230   1.7561   73.54 -0.2415  0.0801  0.3216   864.4265  0.178737 -349.012200 -349.004833 -349.003889 -349.043399  29.214 -1893.157630 -1906.310219 -1917.572750 -1759.236542
12856    gdb_12857                   CC12COC1CCO2       2.85193    2.424440    1.822650   0.9179   66.67 -0.2468  0.0794  0.3262   813.4431  0.154742 -384.936206 -384.929072 -384.928128 -384.967274  27.736 -1709.137478 -1720.658543 -1730.735083 -1588.249124
12857    gdb_12858                   CC12COC1COC2       2.84457    2.363500    1.718160   1.6785   66.47 -0.2508  0.0699  0.3207   829.8085  0.154994 -384.924085 -384.916888 -384.915944 -384.955451  27.480 -1701.531442 -1713.012974 -1723.089513 -1580.830085
12858    gdb_12859                   CC12COCC1CO2       3.03471    2.283020    1.808060   2.2585   66.63 -0.2431  0.0823  0.3255   816.1369  0.154821 -384.932695 -384.925565 -384.924621 -384.963743  27.613 -1706.934294 -1718.457869 -1728.534409 -1586.033390
12859    gdb_12860                   OC12CCC1CCC2       2.76795    2.229980    1.751190   1.2559   73.34 -0.2490  0.0794  0.3284   864.3545  0.178726 -349.013499 -349.006052 -349.005108 -349.044903  29.913 -1893.972764 -1907.075152 -1918.337684 -1760.180315
12860    gdb_12861                   OC12CCC1COC2       2.86779    2.298140    1.789500   1.2235   66.50 -0.2476  0.0677  0.3153   818.0300  0.154849 -384.931553 -384.924276 -384.923332 -384.963023  28.252 -1706.217679 -1717.649010 -1727.725550 -1585.581584
12861    gdb_12862                   OC12CCC1OCC2       2.87262    2.298990    1.787390   2.4647   66.20 -0.2413  0.0715  0.3128   819.0138  0.154784 -384.933756 -384.926530 -384.925586 -384.965127  28.352 -1707.600081 -1719.063416 -1729.139955 -1586.901863
12862    gdb_12863                   OC12COC1CCC2       2.84771    2.331680    1.687310   2.4586   66.41 -0.2454  0.0558  0.3012   834.1746  0.154954 -384.932139 -384.924915 -384.923970 -384.963448  28.190 -1706.585399 -1718.049989 -1728.125901 -1585.848275
12863    gdb_12864                   OC12COC1COC2       2.95545    2.396650    1.736760   1.0093   59.45 -0.2527  0.0587  0.3114   785.0191  0.131343 -420.848851 -420.841982 -420.841038 -420.879828  26.324 -1517.988197 -1527.897819 -1536.788366 -1410.157678
12864    gdb_12865                  CC12CC=CC1C2O       2.72929    2.290200    1.794670   1.5185   72.09 -0.2227  0.0112  0.2339   837.0040  0.154043 -347.801310 -347.793827 -347.792883 -347.832383  29.643 -1761.164877 -1772.467569 -1782.544109 -1640.535684
12865    gdb_12866                  CC12OC=NC1C2O       2.94489    2.450690    1.900160   1.2734   60.29 -0.2402  0.0129  0.2531   760.9294  0.118579 -399.789827 -399.782442 -399.781497 -399.821386  27.117 -1469.021787 -1477.719062 -1486.015986 -1368.189876
12866    gdb_12867                  CC1C2C=CCC12C       2.56086    2.290100    1.737010   0.2170   79.56 -0.2211  0.0241  0.2452   891.3397  0.177424 -311.876721 -311.868838 -311.867894 -311.908223  31.064 -1944.819191 -1957.648612 -1968.911144 -1811.344262
12867    gdb_12868                  CC1C2C=CCC12O       2.57053    2.352030    1.757400   1.4171   72.21 -0.2245  0.0201  0.2446   846.6379  0.153831 -347.799514 -347.791939 -347.790995 -347.830698  29.931 -1760.037871 -1771.282832 -1781.359372 -1639.478332
12868    gdb_12869                  CC1C2N=COC12C       2.74158    2.442280    1.837910   1.7796   67.49 -0.2373  0.0183  0.2556   814.0724  0.142368 -363.868327 -363.860785 -363.859840 -363.899855  28.316 -1654.614476 -1664.990965 -1674.473881 -1540.648174
12869    gdb_12870                  OC1C2C=CCC12O       2.73084    2.355130    1.814280   0.9019   64.75 -0.2241  0.0074  0.2315   792.6527  0.130359 -383.723363 -383.716171 -383.715227 -383.754167  28.529 -1575.919200 -1585.626764 -1594.517312 -1468.236146
12870    gdb_12871                  CC12C=CCC1C2O       2.71582    2.273250    1.785320   1.6053   72.34 -0.2219  0.0108  0.2327   842.7915  0.154124 -347.801199 -347.793709 -347.792764 -347.832298  29.633 -1761.095223 -1772.393523 -1782.469435 -1640.482346
12871    gdb_12872                  CC12N=COC1C2O       2.91565    2.425900    1.902310   1.2030   60.16 -0.2396  0.0095  0.2491   763.2945  0.118626 -399.788204 -399.780874 -399.779930 -399.819568  27.124 -1468.003340 -1476.735127 -1485.032679 -1367.049064
12872    gdb_12873                  CC1C2CC=CC12C       2.55741    2.273560    1.725360   0.1346   79.82 -0.2213  0.0241  0.2455   897.2617  0.177600 -311.876670 -311.868802 -311.867857 -311.908145  31.028 -1944.787188 -1957.626022 -1968.887926 -1811.295316
12873    gdb_12874                  CC1C2CC=CC12O       2.56901    2.333910    1.747870   1.3513   72.14 -0.2258  0.0201  0.2459   851.4650  0.153778 -347.799002 -347.791369 -347.790425 -347.830264  30.004 -1759.716586 -1770.925152 -1781.001691 -1639.205993
12874    gdb_12875                  CC1C2OC=NC12C       2.74691    2.416540    1.818340   1.3947   67.52 -0.2381  0.0176  0.2557   818.5471  0.142396 -363.866774 -363.859262 -363.858318 -363.898234  28.312 -1653.639955 -1664.035269 -1673.518812 -1539.630982
12875    gdb_12876                  OC1C2CC=CC12O       2.72546    2.335920    1.810280   2.7453   64.91 -0.2321  0.0023  0.2344   796.7003  0.130475 -383.723966 -383.716817 -383.715873 -383.754724  28.464 -1576.297588 -1586.032135 -1594.922683 -1468.585668
12876    gdb_12877                   CC12CCCC1C2O       2.62033    2.134480    1.731470   1.2431   74.20 -0.2405  0.0712  0.3117   894.1393  0.178157 -349.008232 -349.000254 -348.999310 -349.039887  31.214 -1890.667674 -1903.436855 -1914.699386 -1757.032730
12877    gdb_12878                   CC12CCOC1C2O       2.65894    2.311610    1.731330   1.8750   66.74 -0.2336  0.0796  0.3131   846.2159  0.154278 -384.925218 -384.917666 -384.916722 -384.956617  29.278 -1702.242409 -1713.501176 -1723.577715 -1581.561761
12878    gdb_12879                   CC12COCC1C2O       2.77771    2.208070    1.782470   2.2284   66.85 -0.2334  0.0768  0.3103   839.2166  0.154942 -384.929778 -384.922396 -384.921451 -384.960891  28.900 -1705.103850 -1716.469293 -1726.545205 -1584.243734
12879    gdb_12880                   CC12OCCC1C2O       2.58764    2.371760    1.797020   1.8781   66.90 -0.2334  0.0774  0.3108   838.0361  0.154254 -384.929120 -384.921582 -384.920638 -384.960478  29.321 -1704.690949 -1715.958501 -1726.035041 -1583.984573
12880    gdb_12881                   CC12OCOC1C2O       2.63864    2.482550    1.819130   2.3410   59.90 -0.2322  0.0781  0.3103   796.2412  0.129912 -420.844852 -420.837471 -420.836527 -420.876122  27.932 -1515.478788 -1525.067126 -1533.957673 -1407.832129
12881    gdb_12882                   CC1C2CCCC12C       2.43927    2.129020    1.655620   0.0860   81.37 -0.2481  0.0821  0.3302   954.3170  0.201606 -313.081895 -313.073482 -313.072538 -313.114178  32.553 -2073.225103 -2087.499050 -2099.947573 -1926.869296
12882    gdb_12883                   CC1C2CCCC12O       2.44481    2.184630    1.673400   1.3032   73.96 -0.2424  0.0808  0.3232   908.7652  0.177857 -349.005758 -348.997575 -348.996631 -349.037910  31.504 -1889.115217 -1901.755758 -1913.018290 -1755.792145
12883    gdb_12884                   CC1C2CCOC12C       2.42474    2.370170    1.715050   1.3101   74.47 -0.2280  0.0824  0.3104   898.1355  0.177350 -349.003619 -348.995499 -348.994554 -349.035668  31.032 -1887.772975 -1900.453050 -1911.714954 -1754.385270
12884    gdb_12885                   CC1C2COCC12C       2.59028    2.205320    1.716000   1.5467   74.53 -0.2421  0.0855  0.3276   896.0114  0.177733 -349.004902 -348.996883 -348.995939 -349.036647  30.831 -1888.578069 -1901.321522 -1912.584054 -1754.999601
12885    gdb_12886                   CC1C2COCC12O       2.59210    2.264180    1.736730   1.5070   67.11 -0.2467  0.0741  0.3208   850.6599  0.154063 -384.926710 -384.918963 -384.918018 -384.958207  29.742 -1703.178653 -1714.315055 -1724.390967 -1582.559500
12886    gdb_12887                   CC1C2OCCC12C       2.46258    2.310590    1.672110   1.4895   74.36 -0.2307  0.0876  0.3183   904.6027  0.177454 -349.000023 -348.991955 -348.991011 -349.031969  30.936 -1885.516453 -1898.229158 -1909.491689 -1752.064114
12887    gdb_12888                   CC1C2OCCC12O       2.50260    2.344310    1.691730   1.4155   67.07 -0.2296  0.0731  0.3027   859.2919  0.153631 -384.922111 -384.914298 -384.913354 -384.953881  29.858 -1700.292739 -1711.387725 -1721.464265 -1579.844896
12888    gdb_12889                   CC1C2OCOC12C       2.54283    2.454070    1.750180   1.2605   67.36 -0.2402  0.0892  0.3294   850.1102  0.153127 -384.924640 -384.916695 -384.915751 -384.956677  29.518 -1701.879709 -1712.891865 -1722.968404 -1581.599411
12889    gdb_12890                   CN1C2COCC12C       2.74237    2.230590    1.778160   0.7765   71.39 -0.2191  0.0907  0.3098   860.3504  0.165706 -365.039354 -365.031429 -365.030485 -365.071049  30.061 -1761.592838 -1773.506096 -1784.175632 -1634.360368
12890    gdb_12891                   OC1C2CCCC12O       2.62262    2.192130    1.752620   1.0586   66.80 -0.2423  0.0670  0.3094   848.0336  0.154562 -384.931463 -384.923807 -384.922862 -384.962797  30.059 -1706.161203 -1717.354709 -1727.430621 -1585.439767
12891    gdb_12892                   OC1C2COCC12O       2.78067    2.266000    1.806590   1.0183   59.41 -0.2334  0.0630  0.2964   793.2714  0.131144 -420.850724 -420.843612 -420.842668 -420.881570  27.873 -1519.163521 -1528.920658 -1537.811206 -1411.250798
12892    gdb_12893                   OC1C2OCCC12O       2.66246    2.376670    1.752960   1.2740   59.50 -0.2333  0.0709  0.3041   801.0075  0.130682 -420.846608 -420.839390 -420.838446 -420.877676  28.107 -1516.580694 -1526.271315 -1535.161863 -1408.807278
12893    gdb_12894                  CC12CCC1C2C#C       3.25316    1.787990    1.495200   1.0253   78.49 -0.2383  0.0520  0.2902   929.3135  0.152883 -310.614065 -310.606137 -310.605193 -310.645795  30.801 -1780.342807 -1791.366885 -1801.443425 -1660.381911
12894    gdb_12895                  CC12CCC1C2C#N       3.26214    1.817610    1.516590   4.4187   72.88 -0.2760  0.0332  0.3092   900.4453  0.142740 -326.722808 -326.715256 -326.714312 -326.754379  28.621 -1699.975847 -1710.346688 -1719.830232 -1586.292551
12895    gdb_12896                  CC12CCN1C2C#C       3.53050    1.785620    1.522990   1.5900   74.86 -0.2270  0.0320  0.2590   900.1906  0.141167 -326.652219 -326.644429 -326.643484 -326.683826  29.970 -1655.680614 -1665.902108 -1675.385024 -1542.019909
12896    gdb_12897                  CC12CCN1C2C#N       3.53721    1.815860    1.546380   3.5888   69.31 -0.2529  0.0107  0.2636   871.4364  0.130896 -342.758647 -342.751215 -342.750270 -342.790096  27.873 -1573.860970 -1583.417933 -1592.307853 -1466.478493
12897    gdb_12898                  CC12CNC1C2C#N       3.27999    1.835910    1.511240   5.6859   69.55 -0.2314  0.0355  0.2669   885.2139  0.131224 -342.752425 -342.744936 -342.743992 -342.784010  28.034 -1569.956609 -1579.477804 -1588.368351 -1462.659473
12898    gdb_12899                  CC12COC1C2C#C       3.34934    1.815960    1.500870   2.1259   71.38 -0.2303  0.0478  0.2781   894.3025  0.128760 -346.525950 -346.518232 -346.517288 -346.557644  29.217 -1588.716619 -1598.094741 -1606.985288 -1481.848071
12899    gdb_12900                  CC12COC1C2C#N       3.35752    1.845000    1.520500   5.1322   65.89 -0.2567  0.0274  0.2841   866.3689  0.118585 -362.633623 -362.626284 -362.625340 -362.665136  27.065 -1507.678224 -1516.404991 -1524.702543 -1407.073471
12900    gdb_12901                  CC12OCC1C2C#C       3.49217    1.795220    1.535470   1.8479   71.52 -0.2291  0.0489  0.2780   885.9674  0.128715 -346.530213 -346.522505 -346.521561 -346.561862  29.279 -1591.391689 -1600.776087 -1609.666634 -1484.494904
12901    gdb_12902                  CC12OCC1C2C#N       3.50276    1.822920    1.554690   5.0357   66.05 -0.2556  0.0284  0.2841   858.2747  0.118526 -362.637994 -362.630666 -362.629721 -362.669464  27.126 -1510.421066 -1519.154736 -1527.451660 -1409.789330
12902    gdb_12903                  NC12CNC1C2C#N       3.31343    1.863030    1.526470   5.6511   65.99 -0.2324  0.0347  0.2671   856.5383  0.120401 -358.797387 -358.790115 -358.789171 -358.828695  27.612 -1449.566498 -1458.334681 -1466.632233 -1348.472915
12903    gdb_12904                  NC12COC1C2C#N       3.39799    1.870790    1.535520   5.0930   62.32 -0.2489  0.0261  0.2750   837.7916  0.107730 -378.678072 -378.670954 -378.670010 -378.709297  26.660 -1386.966200 -1394.942467 -1402.647022 -1292.558098
12904    gdb_12905                  OC12CCC1C2C#C       3.34748    1.798540    1.508020   0.6894   70.92 -0.2342  0.0490  0.2832   883.0922  0.129286 -346.537043 -346.529426 -346.528482 -346.568479  29.635 -1595.677576 -1605.119076 -1614.009624 -1488.647131
12905    gdb_12906                  OC12CCC1C2C#N       3.36429    1.825700    1.529730   3.2326   65.59 -0.2665  0.0298  0.2963   854.4875  0.119103 -362.645377 -362.638150 -362.637206 -362.676638  27.439 -1515.053965 -1523.851013 -1532.148565 -1414.291079
12906    gdb_12907                  OC12CNC1C2C#N       3.37213    1.846140    1.524320   4.3926   62.30 -0.2404  0.0305  0.2709   839.6159  0.107546 -378.674276 -378.667121 -378.666177 -378.705531  26.851 -1384.584176 -1392.537225 -1400.241780 -1290.194900
12907    gdb_12908                  OC12COC1C2C#C       3.43486    1.830320    1.514680   2.0069   63.90 -0.2329  0.0427  0.2755   848.2582  0.105136 -382.446903 -382.439525 -382.438581 -382.478252  28.033 -1402.780682 -1410.594424 -1418.298979 -1308.810582
12908    gdb_12909                  OC12COC1C2C#N       3.45051    1.857060    1.534530   4.0281   58.70 -0.2609  0.0221  0.2830   820.6798  0.094898 -398.554011 -398.547017 -398.546073 -398.585173  25.882 -1321.387744 -1328.553270 -1335.664829 -1233.677674
12909    gdb_12910                  CC12CCC1C2C=O       3.13757    1.658850    1.338990   3.5316   73.59 -0.2343 -0.0173  0.2170   981.1777  0.153260 -347.790019 -347.782189 -347.781245 -347.822064  29.553 -1754.079673 -1765.164619 -1775.241159 -1634.060419
12910    gdb_12911                  CC12CCC1N2C=O       3.54907    1.746110    1.342540   3.8745   71.10 -0.2356  0.0064  0.2420   941.4267  0.141575 -363.844482 -363.836777 -363.835833 -363.876397  28.656 -1639.651524 -1649.925729 -1659.409272 -1525.928068
12911    gdb_12912                  CC12CCN1C2C=O       3.41353    1.894580    1.597470   2.2228   70.19 -0.2404 -0.0353  0.2051   867.7952  0.141408 -363.827828 -363.820115 -363.819170 -363.859635  28.704 -1629.200989 -1639.470174 -1648.953090 -1515.409762
12912    gdb_12913                  CC12COC1C2C=O       3.23662    1.697330    1.350690   3.6453   66.29 -0.2336 -0.0214  0.2122   939.6358  0.129032 -383.704071 -383.696415 -383.695471 -383.736111  28.033 -1563.813296 -1573.229696 -1582.120244 -1456.905843
12913    gdb_12914                  CC12OCC1C2C=O       3.42079    1.654770    1.376200   3.5692   66.45 -0.2333 -0.0205  0.2127   933.8091  0.128981 -383.708397 -383.700744 -383.699800 -383.740405  28.106 -1566.527900 -1575.946183 -1584.836730 -1459.600367
12914    gdb_12915                  OC12CCC1C2C=O       3.24173    1.662960    1.352560   2.6582   66.44 -0.2379 -0.0210  0.2169   934.8489  0.129533 -383.712870 -383.705323 -383.704379 -383.744663  28.421 -1569.334748 -1578.819547 -1587.710094 -1462.272300
12915    gdb_12916          OC12C[NH2+]C1[C-]2C=O       2.99073    1.482120    1.167690   2.4676   65.94 -0.2421 -0.0729  0.1692  1032.6697  0.115763 -399.736658 -399.727641 -399.726697 -399.770921  31.138 -1435.657761 -1443.330941 -1451.628492 -1336.522634
12916    gdb_12917                   CC12CCC1C2CO       3.27663    1.540970    1.288580   1.9086   74.95 -0.2414  0.0750  0.3164  1036.8873  0.177028 -348.973810 -348.965376 -348.964432 -349.006503  32.012 -1869.067559 -1881.550596 -1892.813128 -1736.083970
12917    gdb_12918                   CC12CCN1C2CO       3.00019    1.682790    1.374490   2.2830   71.08 -0.2280  0.0628  0.2908   986.9694  0.165400 -365.011525 -365.003223 -365.002279 -365.044140  31.214 -1744.129890 -1755.806578 -1766.476113 -1617.474729
12918    gdb_12919                   CC12COC1C2CO       3.43428    1.562270    1.296420   2.2111   67.74 -0.2357  0.0652  0.3009   997.9139  0.152994 -384.889260 -384.881020 -384.880076 -384.922133  30.399 -1679.678441 -1690.505481 -1700.582020 -1559.922741
12919    gdb_12920                   CC12OCC1C2CO       3.00877    1.733820    1.433930   2.0534   67.70 -0.2353  0.0693  0.3046   951.0056  0.152982 -384.893323 -384.885087 -384.884142 -384.926243  30.460 -1682.228010 -1693.057560 -1703.133472 -1562.501803
12920    gdb_12921                   CCC1C2CCC12C       3.21798    1.526350    1.277880   0.2374   82.47 -0.2384  0.0895  0.3279  1094.4639  0.200266 -313.052652 -313.043949 -313.043005 -313.085559  33.343 -2054.874857 -2068.966826 -2081.415350 -1908.910616
12921    gdb_12922                   CCC1C2CCC12O       3.30044    1.535640    1.288070   1.2496   74.83 -0.2419  0.0821  0.3240  1045.5245  0.176585 -348.975678 -348.967206 -348.966262 -349.008482  32.254 -1870.239746 -1882.698937 -1893.961469 -1737.325810
12922    gdb_12923                   CCC1C2COC12C       3.51715    1.543750    1.324600   1.5065   75.22 -0.2271  0.0821  0.3092  1037.8378  0.176211 -348.972243 -348.963786 -348.962841 -349.004974  31.793 -1868.084253 -1880.552857 -1891.814761 -1735.124508
12923    gdb_12924                   CCC1C2OCC12C       3.34849    1.543420    1.279690   1.7518   75.30 -0.2279  0.0774  0.3053  1058.6504  0.176179 -348.968185 -348.959653 -348.958709 -349.001222  31.769 -1865.537821 -1877.959362 -1889.221894 -1732.770095
12924    gdb_12925                   CCC1C2OCC12O       3.40569    1.563260    1.294680   1.1318   67.94 -0.2246  0.0628  0.2874  1008.3019  0.152681 -384.889641 -384.881543 -384.880599 -384.922152  30.471 -1679.917522 -1690.833668 -1700.910208 -1559.934663
12925    gdb_12926                   COC1C2CCC12C       3.31887    1.679790    1.391120   1.0143   75.77 -0.2350  0.0901  0.3251  1000.8202  0.176329 -348.969186 -348.960697 -348.959753 -349.001841  31.690 -1866.165958 -1878.614481 -1889.877013 -1733.158523
12926    gdb_12927                   COC1C2CCC12O       3.39763    1.690200    1.400100   1.1223   68.13 -0.2370  0.0821  0.3191   953.7030  0.152641 -384.891906 -384.883665 -384.882721 -384.924358  30.599 -1681.338829 -1692.165242 -1702.241782 -1561.318948
12927    gdb_12928                   COC1C2COC12C       3.60698    1.670090    1.410250   2.5132   68.77 -0.2296  0.0782  0.3078   960.8883  0.152127 -384.883769 -384.875510 -384.874566 -384.916331  30.171 -1676.232789 -1687.047906 -1697.124446 -1556.281933
12928    gdb_12929                   COC1C2NCC12O       3.47081    1.743100    1.429920   0.7699   64.67 -0.2109  0.0732  0.2841   919.7035  0.141266 -400.922046 -400.913893 -400.912949 -400.954472  29.914 -1551.647779 -1561.640233 -1571.123776 -1437.988957
12929    gdb_12930                   COC1C2OCC12C       3.50968    1.735740    1.429760   1.5508   68.42 -0.2232  0.0697  0.2929   947.1302  0.152244 -384.881235 -384.872960 -384.872016 -384.913872  30.093 -1674.642681 -1685.447758 -1695.524298 -1554.738889
12930    gdb_12931                   COC1C2OCC12O       3.56377    1.751680    1.439030   1.7047   60.94 -0.2260  0.0655  0.2915   900.3153  0.128529 -420.802176 -420.794165 -420.793221 -420.834609  28.995 -1488.699214 -1497.892221 -1506.782768 -1381.782348
12931    gdb_12932                   OCC1C2CCC12O       3.36183    1.550160    1.298860   0.9779   67.44 -0.2450  0.0723  0.3174   988.1457  0.153393 -384.896591 -384.888422 -384.887478 -384.929052  30.890 -1684.278709 -1695.150303 -1705.226842 -1564.264475
12932    gdb_12933                   OCC1C2OCC12O       3.49174    1.586370    1.313740   2.5537   60.45 -0.2319  0.0557  0.2876   946.4081  0.129429 -420.810337 -420.802519 -420.801574 -420.842697  29.127 -1493.820315 -1503.134431 -1512.024351 -1386.857641
12933    gdb_12934                CC12C(O)C1CC2=O       2.63695    2.163570    1.689060   4.2613   65.69 -0.2360 -0.0036  0.2324   846.5766  0.129042 -383.730625 -383.722752 -383.721808 -383.762631  29.258 -1580.476170 -1589.756401 -1598.646948 -1473.547382
12934    gdb_12935                CC12C(O)C1NC2=O       2.55965    2.272700    1.762230   4.6818   61.86 -0.2394  0.0107  0.2501   817.4369  0.118197 -399.787266 -399.779639 -399.778695 -399.818898  28.330 -1467.414736 -1475.960154 -1484.257705 -1366.628633
12935    gdb_12936                CC12C(O)C1OC2=N       2.68586    2.251630    1.681760   2.3052   62.64 -0.2503  0.0131  0.2634   825.9158  0.117803 -399.765360 -399.757828 -399.756884 -399.796923  28.219 -1453.668524 -1462.273555 -1470.571107 -1352.839123
12936    gdb_12937                CC12C(O)C1OC2=O       2.68625    2.273530    1.688500   3.5850   57.63 -0.2636 -0.0060  0.2576   808.1018  0.105804 -419.669103 -419.661729 -419.660785 -419.700624  27.158 -1405.537329 -1413.352953 -1421.057509 -1311.419136
12937    gdb_12938                CC1C2CC(=O)C12C       2.57523    2.075900    1.652310   3.1616   72.79 -0.2346 -0.0056  0.2290   899.6913  0.152624 -347.806752 -347.798561 -347.797617 -347.839062  30.572 -1764.579781 -1775.438197 -1785.514736 -1644.726817
12938    gdb_12939                CC1C2CC(=O)C12O       2.64848    2.077640    1.662690   3.4433   65.54 -0.2336 -0.0115  0.2221   859.0742  0.128855 -383.726344 -383.718419 -383.717475 -383.758361  29.484 -1577.789804 -1587.037404 -1595.927952 -1470.867918
12939    gdb_12940                CC1C2NC(=O)C12C       2.50609    2.195140    1.713920   3.6084   68.84 -0.2393  0.0113  0.2506   868.7331  0.141729 -363.865882 -363.857917 -363.856973 -363.897854  29.678 -1653.080217 -1663.191269 -1672.674813 -1539.392529
12940    gdb_12941                CC1C2NC(=O)C12O       2.57890    2.197150    1.721610   3.6555   61.54 -0.2362  0.0038  0.2400   827.8574  0.117971 -399.784285 -399.776610 -399.775666 -399.815942  28.577 -1465.544132 -1474.059429 -1482.356981 -1364.773717
12941    gdb_12942                CC1C2OC(=N)C12C       2.60982    2.187530    1.678080   2.5951   69.91 -0.2554  0.0222  0.2776   872.4609  0.141272 -363.843446 -363.835494 -363.834550 -363.875428  29.648 -1639.001425 -1649.120635 -1658.604178 -1525.320012
12942    gdb_12943                CC1C2OC(=N)C12N       2.67738    2.184640    1.686250   1.5766   66.31 -0.2410  0.0188  0.2598   847.8048  0.130600 -379.888224 -379.880520 -379.879576 -379.919862  29.174 -1518.495851 -1527.881504 -1536.772051 -1410.975949
12943    gdb_12944                CC1C2OC(=N)C12O       2.75030    2.165850    1.688570   1.8874   62.90 -0.2465  0.0103  0.2568   829.9892  0.117650 -399.763365 -399.755790 -399.754846 -399.794958  28.404 -1452.416644 -1460.994692 -1469.292243 -1351.606068
12944    gdb_12945                CC1C2OC(=O)C12C       2.61812    2.202220    1.680230   4.1680   64.76 -0.2703  0.0038  0.2741   855.2524  0.129252 -383.747015 -383.739199 -383.738254 -383.778976  28.625 -1590.761043 -1600.077041 -1608.966961 -1483.804016
12945    gdb_12946                CC1C2OC(=O)C12N       2.68182    2.200470    1.686680   3.3244   61.17 -0.2453  0.0006  0.2459   830.8473  0.118586 -399.791415 -399.783893 -399.782949 -399.822928  28.166 -1470.018271 -1478.629577 -1486.927129 -1369.157495
12946    gdb_12947                CC1C2OC(=O)C12O       2.73291    2.190770    1.693250   3.2690   57.71 -0.2581 -0.0086  0.2495   812.6437  0.105710 -419.665678 -419.658323 -419.657379 -419.697092  27.314 -1403.388110 -1411.215658 -1418.920213 -1309.202775
12947    gdb_12948                CC1N2CC(=O)C12C       2.67454    2.122030    1.663020   2.3290   69.28 -0.2372 -0.0208  0.2164   873.6979  0.140783 -363.844019 -363.835939 -363.834995 -363.876278  29.794 -1639.360987 -1649.399876 -1658.883420 -1525.853394
12948    gdb_12949                CN1C2CC(=O)C12C       2.60522    2.189300    1.714010   2.2018   69.55 -0.2264 -0.0175  0.2089   861.6041  0.140509 -363.838016 -363.829919 -363.828975 -363.870278  29.820 -1635.594051 -1645.622272 -1655.105816 -1522.088340
12949    gdb_12950                NC12C(O)C1NC2=O       2.62262    2.267340    1.768480   3.6340   58.14 -0.2241  0.0062  0.2303   793.2584  0.107507 -415.831682 -415.824289 -415.823345 -415.862976  27.899 -1346.682005 -1354.485079 -1362.189635 -1252.061178
12950    gdb_12951                NC12C(O)C1OC2=N       2.75301    2.251950    1.692040   1.3638   59.07 -0.2471  0.0100  0.2572   800.8458  0.107159 -415.810238 -415.802984 -415.802040 -415.841408  27.726 -1333.225702 -1341.116000 -1348.820555 -1238.527063
12951    gdb_12952                NC12C(O)C1OC2=O       2.75026    2.274450    1.696600   2.6837   54.07 -0.2523 -0.0087  0.2435   783.3120  0.095127 -435.713721 -435.706644 -435.705700 -435.744794  26.709 -1284.931354 -1292.044169 -1299.155728 -1196.909412
12952    gdb_12953                NC1C2NC(=N)C12O       2.71364    2.201850    1.741570   2.5410   63.27 -0.2339  0.0155  0.2493   812.5862  0.119673 -395.928563 -395.921012 -395.920068 -395.960046  28.718 -1395.204766 -1403.797246 -1412.094798 -1293.964974
12953    gdb_12954                NC1C2OC(=N)C12N       2.72693    2.206410    1.703110   1.7762   62.83 -0.2282  0.0160  0.2442   820.6823  0.119726 -395.930172 -395.922584 -395.921640 -395.961701  28.736 -1396.214428 -1404.783691 -1413.081242 -1295.003501
12954    gdb_12955                NC1C2OC(=O)C12N       2.73094    2.227040    1.702810   3.2076   57.76 -0.2354 -0.0016  0.2338   803.6887  0.107678 -415.833570 -415.826169 -415.825225 -415.864962  27.734 -1347.866742 -1355.664796 -1363.369352 -1253.307410
12955    gdb_12956                OC1C2CC(=O)C12O       2.93548    2.100430    1.624600   1.9471   59.10 -0.2422 -0.0117  0.2304   811.1403  0.105768 -419.655012 -419.647587 -419.646643 -419.686559  27.846 -1396.695099 -1404.478721 -1412.183277 -1302.593222
12956    gdb_12957                OC1C2NC(=N)C12O       2.72939    2.218680    1.738420   1.0848   59.57 -0.2414  0.0081  0.2495   794.4322  0.106909 -415.807340 -415.799939 -415.798995 -415.838734  27.923 -1331.407181 -1339.205235 -1346.909790 -1236.849104
12957    gdb_12958                OC1C2NC(=O)C12O       2.63807    2.271230    1.769840   4.4960   54.55 -0.2365  0.0024  0.2389   776.7617  0.094375 -435.705615 -435.698260 -435.697316 -435.736953  27.251 -1279.844766 -1286.783133 -1293.894693 -1191.989114
12958    gdb_12959                OC1C2OC(=N)C12O       2.75810    2.260050    1.699020   1.4855   55.48 -0.2487  0.0061  0.2547   783.7146  0.094145 -435.683200 -435.676038 -435.675094 -435.714319  27.019 -1265.779152 -1272.838628 -1279.950188 -1177.786075
12959    gdb_12960                OC1C2OC(=O)C12O       2.76605    2.277180    1.700620   3.0986   50.51 -0.2597 -0.0137  0.2460   766.5337  0.082198 -455.586416 -455.579454 -455.578510 -455.617424  25.917 -1217.317259 -1223.613685 -1230.132248 -1135.992093
12960    gdb_12961                 CC12C(O)C1CC2O       2.38121    2.183180    1.857520   2.8423   67.46 -0.2456  0.0655  0.3111   858.1625  0.153507 -384.911523 -384.903575 -384.902630 -384.943130  30.949 -1693.648674 -1704.658946 -1714.734858 -1573.098547
12961    gdb_12962                 CC1C2CC(C)C12C       2.17380    2.091610    1.694360   0.2278   82.25 -0.2384  0.0842  0.3226   978.8760  0.199627 -313.052290 -313.043399 -313.042455 -313.084843  34.248 -2054.647699 -2068.621697 -2081.070220 -1908.461319
12962    gdb_12963                 CC1C2CC(C)C12O       2.23370    2.091220    1.715240   1.2263   74.73 -0.2383  0.0792  0.3175   934.4567  0.176075 -348.976129 -348.967476 -348.966532 -349.008483  33.138 -1870.522753 -1882.868365 -1894.130896 -1737.326437
12963    gdb_12964                 CC1C2CC(O)C12C       2.21394    2.178040    1.771740   1.3218   75.34 -0.2425  0.0735  0.3160   920.1213  0.176312 -348.980497 -348.971909 -348.970965 -349.012780  32.892 -1873.263712 -1885.650112 -1896.912644 -1740.022844
12964    gdb_12965                 CC1C2CC(O)C12O       2.24788    2.203820    1.790620   0.9407   67.78 -0.2465  0.0726  0.3191   876.1395  0.152630 -384.904165 -384.895846 -384.894902 -384.936194  31.801 -1689.031462 -1699.808929 -1709.885469 -1568.746145
12965    gdb_12966                 CC1C2OC(C)C12C       2.24694    2.204530    1.701690   1.6830   75.09 -0.2268  0.0834  0.3102   933.5897  0.175605 -348.973088 -348.964468 -348.963523 -349.005448  32.667 -1868.614498 -1880.980818 -1892.242722 -1735.421948
12966    gdb_12967                 CC1C2OC(C)C12O       2.30096    2.212710    1.723470   2.1624   67.70 -0.2263  0.0737  0.3000   888.7688  0.152126 -384.894782 -384.886535 -384.885590 -384.926714  31.465 -1683.143545 -1693.966193 -1704.042105 -1562.797359
12967    gdb_12968                 CC1CC2C(O)C12C       2.24007    2.172870    1.757130   1.4761   74.84 -0.2360  0.0724  0.3083   919.8137  0.176349 -348.979661 -348.971165 -348.970221 -349.011783  32.801 -1872.739115 -1885.183246 -1896.445777 -1739.397217
12968    gdb_12969                 CC1CC2C(O)C12O       2.28846    2.187170    1.793330   1.2407   67.55 -0.2397  0.0723  0.3120   873.7301  0.152388 -384.903671 -384.895285 -384.894341 -384.935780  31.890 -1688.721473 -1699.456897 -1709.533436 -1568.486356
12969    gdb_12970                 CC1N2CC(O)C12C       2.29950    2.237490    1.766980   1.7354   71.60 -0.2248  0.0610  0.2859   893.9892  0.164498 -365.019950 -365.011444 -365.010500 -365.052206  32.175 -1749.416653 -1760.965329 -1771.634865 -1622.536216
12970    gdb_12971                 CC1OC2C(O)C12C       2.37333    2.246590    1.765960   1.8105   67.39 -0.2299  0.0686  0.2985   873.6630  0.152405 -384.899279 -384.891155 -384.890211 -384.931135  31.028 -1685.965453 -1696.865285 -1706.941824 -1565.571577
12971    gdb_12972                 CC1OC2C(O)C12O       2.38496    2.290490    1.787870   1.1463   60.02 -0.2300  0.0644  0.2945   829.7037  0.128744 -420.820429 -420.812585 -420.811641 -420.852010  29.926 -1500.153136 -1509.450937 -1518.341484 -1392.701632
12972    gdb_12973                 CN1C2CC(O)C12C       2.32376    2.206030    1.839380   2.1095   72.12 -0.2252  0.0689  0.2941   883.6500  0.164186 -365.014978 -365.006478 -365.005534 -365.047231  32.154 -1746.296679 -1757.849119 -1768.518655 -1619.414359
12973    gdb_12974                 OC1C2CC(O)C12O       2.40208    2.226670    1.876950   2.5801   59.94 -0.2386  0.0613  0.2999   813.8898  0.129820 -420.833755 -420.826082 -420.825138 -420.865107  29.832 -1508.515321 -1517.920426 -1526.810973 -1400.920118
12974    gdb_12975                 CC12CC1C=CC2=O       2.75094    2.704620    1.638280   3.4153   70.33 -0.2368 -0.0498  0.1870   809.7119  0.131116 -346.630031 -346.623006 -346.622062 -346.660953  27.114 -1654.028383 -1663.841369 -1672.731916 -1546.675398
12975    gdb_12976                 CC12CN1C=CC2=O       2.87226    2.732930    1.677500   2.7414   67.23 -0.2408 -0.0516  0.1892   781.1677  0.119420 -362.671302 -362.664433 -362.663489 -362.702115  26.167 -1531.322135 -1540.343832 -1548.641384 -1430.278126
12976    gdb_12977                 CC12NC1C=CC2=O       2.80144    2.738930    1.639980   3.7115   66.57 -0.2328 -0.0573  0.1755   791.9268  0.119474 -362.664928 -362.657993 -362.657048 -362.695793  26.459 -1527.322393 -1536.302674 -1544.599598 -1426.311014
12977    gdb_12978                 CC12OC1C=CC2=O       2.85625    2.756500    1.638110   3.2044   62.38 -0.2431 -0.0715  0.1716   776.8125  0.106626 -382.545940 -382.539057 -382.538112 -382.576818  25.857 -1464.927291 -1473.051650 -1480.755578 -1370.661634
12978    gdb_12979                 OC12CC1C=CC2=O       2.89214    2.756370    1.668260   2.8748   63.37 -0.2502 -0.0624  0.1878   760.7215  0.107480 -382.551181 -382.544577 -382.543632 -382.581614  25.808 -1468.216065 -1476.515499 -1484.219427 -1373.671167
12979    gdb_12980                  CC12CC1CCC2=O       2.68515    2.494310    1.559890   2.9691   71.51 -0.2335 -0.0068  0.2267   866.3336  0.154523 -347.837288 -347.829792 -347.828848 -347.868783  28.924 -1783.741396 -1795.035930 -1805.112470 -1663.377012
12980    gdb_12981                  CC12CC1CNC2=O       2.70026    2.597900    1.602790   3.6345   68.19 -0.2363  0.0338  0.2701   836.0305  0.143813 -363.904964 -363.897587 -363.896643 -363.936304  28.187 -1677.604523 -1688.084551 -1697.568095 -1563.520250
12981    gdb_12982                  CC12CC1COC2=N       2.71368    2.637870    1.615010   2.9864   69.37 -0.2515  0.0296  0.2811   832.8194  0.143603 -363.879151 -363.871941 -363.870997 -363.910292  27.776 -1661.406634 -1671.991455 -1681.474999 -1547.197486
12982    gdb_12983                  CC12CC1COC2=O       2.73282    2.644440    1.627160   4.3273   64.18 -0.2610  0.0134  0.2744   814.5164  0.131453 -383.781086 -383.773999 -383.773054 -383.812189  26.816 -1612.140902 -1621.914355 -1630.804275 -1504.645473
12983    gdb_12984                  CC12CC1OCC2=O       2.75343    2.554320    1.588130   2.1249   64.55 -0.2365 -0.0209  0.2156   823.9994  0.129997 -383.748516 -383.741150 -383.740205 -383.780022  27.590 -1591.702934 -1601.301312 -1610.191232 -1484.460391
12984    gdb_12985                  CC12CN1CCC2=O       2.71112    2.582860    1.599530   2.0831   68.12 -0.2387 -0.0208  0.2179   837.5176  0.142571 -363.872141 -363.864750 -363.863806 -363.903603  28.142 -1657.007796 -1667.479038 -1676.962582 -1543.000078
12985    gdb_12986                  CC12NC1CCC2=O       2.73869    2.539540    1.566620   3.1996   68.00 -0.2283 -0.0136  0.2147   845.6073  0.143019 -363.877794 -363.870427 -363.869483 -363.909189  28.185 -1660.555104 -1671.041407 -1680.524950 -1546.505343
12986    gdb_12987                  CC12NC1CNC2=O       2.74421    2.644560    1.603520   3.9987   64.82 -0.2300  0.0282  0.2581   817.4847  0.132337 -379.943782 -379.936565 -379.935621 -379.974953  27.435 -1553.358996 -1563.050245 -1571.940793 -1445.546048
12987    gdb_12988                  CC12NC1COC2=N       2.76921    2.682700    1.614240   3.5381   66.03 -0.2454  0.0222  0.2676   814.1372  0.132085 -379.918059 -379.910999 -379.910055 -379.949073  27.008 -1537.217582 -1547.007350 -1555.897898 -1429.306115
12988    gdb_12989                  CC12NC1COC2=O       2.78487    2.690800    1.626000   5.0031   60.84 -0.2482  0.0057  0.2539   796.1230  0.119929 -399.818729 -399.811799 -399.810855 -399.849689  26.060 -1487.158052 -1496.140843 -1504.438395 -1385.950263
12989    gdb_12990                  CC12OC1CCC2=O       2.78831    2.560270    1.569740   2.7698   64.23 -0.2389 -0.0262  0.2127   829.4710  0.130140 -383.762077 -383.754751 -383.753807 -383.793542  27.516 -1600.212583 -1609.836061 -1618.726609 -1492.944312
12990    gdb_12991                  CC12OC1CNC2=O       2.79307    2.673310    1.604190   3.8106   61.07 -0.2411  0.0132  0.2543   801.2029  0.119385 -399.827557 -399.820382 -399.819438 -399.858763  26.821 -1492.697701 -1501.526753 -1509.824305 -1391.644280
12991    gdb_12992                  CC12OC1COC2=N       2.82546    2.706610    1.616930   3.1067   62.33 -0.2634  0.0079  0.2713   797.4971  0.119200 -399.801999 -399.795001 -399.794057 -399.833019  26.342 -1476.659826 -1485.599947 -1493.897499 -1375.489688
12992    gdb_12993                  CC12OC1COC2=O       2.84012    2.715080    1.627160   4.2085   57.16 -0.2618 -0.0094  0.2524   779.9254  0.106991 -419.701608 -419.694730 -419.693785 -419.732593  25.424 -1425.934509 -1434.061378 -1441.765306 -1331.479972
12993    gdb_12994                  NC12CC1COC2=O       2.75180    2.693900    1.637930   3.2579   60.59 -0.2469  0.0098  0.2567   789.4260  0.120722 -399.825259 -399.818343 -399.817399 -399.856146  26.347 -1491.255686 -1500.247262 -1508.544814 -1390.002088
12994    gdb_12995                  OC12CC1CCC2=O       2.80584    2.555860    1.590970   2.6721   64.80 -0.2422 -0.0213  0.2209   814.9319  0.131006 -383.760597 -383.753570 -383.752626 -383.791550  27.490 -1599.283870 -1609.094973 -1617.985521 -1491.694315
12995    gdb_12996                  OC12CC1CNC2=O       2.83156    2.645650    1.632320   3.4537   61.16 -0.2459  0.0205  0.2665   786.4080  0.120251 -399.827537 -399.820618 -399.819674 -399.858334  26.812 -1492.685151 -1501.674845 -1509.972397 -1391.375078
12996    gdb_12997                  OC12CC1COC2=N       2.81964    2.707800    1.643800   2.3747   62.44 -0.2467  0.0169  0.2635   783.4389  0.119850 -399.802033 -399.795191 -399.794247 -399.832777  26.561 -1476.681162 -1485.719174 -1494.016725 -1375.337831
12997    gdb_12998                  OC12CC1COC2=O       2.81830    2.726200    1.657210   3.2482   57.28 -0.2619  0.0005  0.2624   765.8250  0.107700 -419.702062 -419.695320 -419.694376 -419.732806  25.602 -1426.219398 -1434.431608 -1442.136164 -1331.613631
12998    gdb_12999                  OC12CC1NCC2=O       2.86145    2.565900    1.602400   1.7747   61.16 -0.2170 -0.0260  0.1910   793.0197  0.119401 -399.791884 -399.784865 -399.783921 -399.822880  27.074 -1470.312573 -1479.239516 -1487.537067 -1369.127374
12999    gdb_13000                  OC12CC1OCC2=O       2.88712    2.610830    1.612570   1.3182   57.90 -0.2432 -0.0356  0.2075   774.4356  0.106183 -419.669110 -419.662112 -419.661168 -419.700210  26.356 -1405.541721 -1413.593289 -1421.297845 -1311.159348
13000    gdb_13001                  CC12OC1CN=C2N       2.74095    2.657850    1.582990   2.2454   65.58 -0.2288  0.0201  0.2488   824.5563  0.131353 -379.923505 -379.916209 -379.915264 -379.954504  28.319 -1540.634996 -1550.276672 -1559.166592 -1432.714116
13001    gdb_13002                  CC1=CCC2CC12C       2.62940    2.378620    1.530790   0.2977   80.50 -0.2155  0.0325  0.2481   921.7273  0.177417 -311.882836 -311.874910 -311.873966 -311.914372  31.242 -1948.656408 -1961.458847 -1972.721379 -1815.202814
13002    gdb_13003                  CC1=CCC2CC12O       2.70953    2.417090    1.551410   1.3088   73.21 -0.2199  0.0280  0.2479   876.6325  0.153605 -347.805852 -347.798146 -347.797202 -347.837205  30.206 -1764.015023 -1775.177780 -1785.254320 -1643.561533
13003    gdb_13004                  CC1=CCC2NC12C       2.67959    2.423380    1.527000   1.5975   77.01 -0.2218  0.0275  0.2493   902.8402  0.165946 -327.923378 -327.915582 -327.914638 -327.954841  30.465 -1825.492707 -1837.487542 -1848.157077 -1698.370679
13004    gdb_13005                  CC1=CCC2OC12C       2.72474    2.455610    1.523710   1.7945   72.98 -0.2313  0.0148  0.2461   886.4044  0.152947 -347.809426 -347.801636 -347.800691 -347.840978  29.917 -1766.257740 -1777.367787 -1787.443699 -1645.929124
13005    gdb_13006                  CC12CC1C=CC2O       2.62503    2.462880    1.664100   1.6235   72.02 -0.2310  0.0084  0.2394   849.0103  0.154178 -347.800457 -347.792907 -347.791963 -347.831686  29.782 -1760.629612 -1771.890261 -1781.966800 -1640.098310
13006    gdb_13007                  CC12NC1C=CC2O       2.75988    2.461480    1.728150   2.5768   68.29 -0.2326  0.0028  0.2354   817.7296  0.143218 -363.843820 -363.836609 -363.835665 -363.874781  28.505 -1639.236113 -1649.820307 -1659.303851 -1524.914013
13007    gdb_13008                  CC12OC1C=CC2O       2.81721    2.503960    1.727120   2.0779   64.26 -0.2495 -0.0116  0.2379   800.3513  0.130300 -383.727257 -383.720056 -383.719111 -383.758274  27.981 -1578.362720 -1588.064637 -1596.954557 -1470.813325
13008    gdb_13009                  CC1C=CC2CC12C       2.56679    2.426110    1.636790   0.2563   79.41 -0.2227  0.0233  0.2460   895.4947  0.177502 -311.876309 -311.868477 -311.867533 -311.907777  31.060 -1944.560657 -1957.422082 -1968.684613 -1811.064393
13009    gdb_13010                  CC1C=CC2CC12O       2.62175    2.469400    1.658350   1.2911   72.23 -0.2260  0.0193  0.2453   850.9619  0.153847 -347.798950 -347.791419 -347.790475 -347.830100  29.939 -1759.683956 -1770.956527 -1781.033067 -1639.103081
13010    gdb_13011                  CC1C=CC2NC12C       2.64043    2.459030    1.663070   1.5728   75.87 -0.2254  0.0165  0.2419   870.5224  0.166182 -327.917394 -327.909731 -327.908787 -327.948716  30.213 -1821.737693 -1833.815986 -1844.485522 -1694.527186
13011    gdb_13012                  CC1C=CC2OC12C       2.69687    2.497350    1.670950   1.7753   71.74 -0.2420  0.0031  0.2452   851.0804  0.153320 -347.803273 -347.795644 -347.794700 -347.834633  29.613 -1762.396677 -1773.607753 -1783.684292 -1641.947580
13012    gdb_13013                  OC1C=CC2CC12O       2.67651    2.513350    1.687830   1.5697   64.81 -0.2336  0.0029  0.2364   804.0996  0.130472 -383.722849 -383.715611 -383.714667 -383.753778  28.630 -1575.596660 -1585.275359 -1594.165907 -1467.992045
13013    gdb_13014                   CC12CC1CCC2O       2.49224    2.381350    1.557260   1.4705   73.72 -0.2492  0.0773  0.3265   907.2217  0.178121 -349.012328 -349.004433 -349.003489 -349.043912  31.288 -1893.237951 -1906.059215 -1917.321747 -1759.558454
13014    gdb_13015                   CC12CC1OCC2O       2.53193    2.443340    1.601000   1.3775   66.41 -0.2316  0.0679  0.2995   862.2023  0.153934 -384.925548 -384.917849 -384.916905 -384.957062  29.825 -1702.449487 -1713.616010 -1723.692549 -1581.841002
13015    gdb_13016                   CC12CN1CCC2O       2.52371    2.472970    1.605660   2.0679   70.57 -0.2267  0.0672  0.2939   876.5432  0.166279 -365.047592 -365.039776 -365.038832 -365.079188  30.476 -1766.762257 -1778.743914 -1789.413450 -1639.467664
13016    gdb_13017                   CC12NC1CCC2O       2.59289    2.408250    1.589610   2.2212   70.30 -0.2329  0.0730  0.3060   879.4317  0.167046 -365.058280 -365.050608 -365.049664 -365.089810  30.200 -1773.469073 -1785.541091 -1796.210627 -1646.133065
13017    gdb_13018                   CC12OC1CCC2O       2.65122    2.437980    1.585660   1.7644   66.50 -0.2487  0.0812  0.3299   862.8278  0.154004 -384.943454 -384.935768 -384.934824 -384.975088  29.689 -1713.685663 -1724.860344 -1734.936883 -1593.152480
13018    gdb_13019                   CC1CCC2CC12C       2.43103    2.355910    1.533110   0.2110   81.09 -0.2526  0.0841  0.3367   954.7576  0.201591 -313.086933 -313.078820 -313.077876 -313.118634  32.481 -2076.386493 -2090.848693 -2103.297216 -1929.665476
13019    gdb_13020                   CC1CCC2CC12O       2.48382    2.396170    1.553720   1.1914   73.79 -0.2500  0.0743  0.3242   909.0943  0.177844 -349.010501 -349.002617 -349.001673 -349.042009  31.438 -1892.091492 -1904.919659 -1916.182190 -1758.364304
13020    gdb_13021                   CC1CCC2OC12C       2.57093    2.417860    1.549220   1.7884   73.88 -0.2504  0.0856  0.3360   912.0085  0.177360 -349.018501 -349.010533 -349.009588 -349.050238  31.055 -1897.111564 -1909.887020 -1921.148924 -1763.528076
13021    gdb_13022                   CC1COC2CC12C       2.47218    2.424160    1.572410   1.5195   73.62 -0.2237  0.0805  0.3042   908.9283  0.177456 -349.001798 -348.993855 -348.992910 -349.033465  31.038 -1886.630281 -1899.421425 -1910.683329 -1753.002867
13022    gdb_13023                   CC1COC2CC12O       2.51284    2.475180    1.592630   2.3404   66.43 -0.2257  0.0664  0.2921   864.0145  0.153628 -384.923889 -384.916190 -384.915246 -384.955347  30.001 -1701.408450 -1712.574972 -1722.651512 -1580.764824
13023    gdb_13024                   CC1OCC2CC12C       2.53406    2.433680    1.600650   1.4791   74.43 -0.2465  0.0873  0.3338   900.4715  0.177451 -349.011027 -349.003108 -349.002164 -349.042640  30.942 -1892.421562 -1905.227766 -1916.490297 -1758.760262
13024    gdb_13025                   CC1OCC2CC12O       2.57518    2.482410    1.621900   1.2884   67.18 -0.2504  0.0702  0.3207   855.7224  0.153766 -384.932626 -384.924980 -384.924036 -384.963979  29.852 -1706.890996 -1718.090777 -1728.167316 -1586.181482
13025    gdb_13026                   CC1OCC2NC12C       2.60814    2.453200    1.616620   2.8462   71.26 -0.2341  0.0726  0.3067   878.4871  0.165957 -365.051825 -365.044003 -365.043059 -365.083450  30.163 -1769.418503 -1781.396395 -1792.065930 -1642.142107
13026    gdb_13027                   CC1OCC2OC12C       2.66184    2.489100    1.621310   2.2550   67.39 -0.2506  0.0863  0.3369   859.9635  0.153077 -384.937387 -384.929603 -384.928659 -384.969068  29.512 -1709.878566 -1720.991751 -1731.068290 -1589.374875
13027    gdb_13028                   OC1CCC2CC12O       2.55454    2.440690    1.587530   1.6516   66.80 -0.2470  0.0699  0.3170   859.3798  0.154456 -384.934796 -384.927196 -384.926252 -384.966108  30.118 -1708.252690 -1719.481337 -1729.557876 -1587.517449
13028    gdb_13029                   OC1COC2CC12O       2.57896    2.513500    1.631990   1.9921   59.55 -0.2309  0.0588  0.2896   815.1089  0.130182 -420.846390 -420.838964 -420.838020 -420.877678  28.698 -1516.443897 -1526.003997 -1534.894544 -1408.808533
13029    gdb_13030                   N=C1OCC1CC#C       4.05840    1.430460    1.114140   2.6107   67.59 -0.2608  0.0216  0.2824  1025.5106  0.118013 -362.622791 -362.614981 -362.614036 -362.655530  28.212 -1500.881046 -1509.312257 -1517.609181 -1401.045619
13030    gdb_13031                   N=C1OCC1CC#N       4.11617    1.426450    1.115610   5.2845   62.77 -0.2793  0.0067  0.2859  1001.3953  0.107773 -378.729455 -378.722018 -378.721074 -378.762018  26.128 -1419.209495 -1426.985586 -1434.690142 -1325.641000
13031    gdb_13032                   O=C1CCC1CC#C       4.00640    1.396480    1.100940   2.9729   70.97 -0.2387 -0.0213  0.2173  1060.5314  0.128394 -346.578085 -346.569912 -346.568968 -346.611336  29.626 -1621.431800 -1630.524406 -1639.414953 -1515.540284
13032    gdb_13033                   O=C1CCC1CC#N       4.06034    1.395700    1.105270   5.8874   65.97 -0.2562 -0.0350  0.2212  1034.5712  0.118226 -362.685604 -362.677824 -362.676880 -362.718629  27.497 -1540.296769 -1548.746805 -1557.044357 -1440.640810
13033    gdb_13034                   C#CCN1CCC1=O       3.96568    1.387310    1.162030   3.3871   68.68 -0.2502  0.0241  0.2742  1025.6405  0.118011 -362.645939 -362.637960 -362.637016 -362.679197  28.214 -1515.406625 -1523.731787 -1532.029338 -1415.896875
13034    gdb_13035                 C1CN(C1=O)CC#N       3.96632    1.396980    1.168490   3.7373   63.88 -0.2684  0.0045  0.2729   998.7874  0.107631 -378.751710 -378.744081 -378.743137 -378.784824  26.200 -1433.174708 -1440.830317 -1448.534873 -1339.951971
13035    gdb_13036                   O=C1CNC1CC#C       4.78153    1.231040    1.021750   2.2958   68.03 -0.2457 -0.0321  0.2136  1097.1897  0.117158 -362.617398 -362.609413 -362.608469 -362.650352  28.813 -1497.496890 -1505.818287 -1514.115839 -1397.796378
13036    gdb_13037                   O=C1CNC1CC#N       4.79454    1.236140    1.025580   3.0770   63.01 -0.2626 -0.0467  0.2159  1068.4646  0.106930 -378.725268 -378.717659 -378.716715 -378.758072  26.704 -1416.582115 -1424.250275 -1431.954830 -1323.164850
13037    gdb_13038                   O=C1COC1CC#C       4.93518    1.243340    1.041730   0.5856   64.56 -0.2582 -0.0410  0.2172  1069.6850  0.104429 -382.495743 -382.487862 -382.486917 -382.528698  27.889 -1433.428221 -1440.926326 -1448.630254 -1340.465901
13038    gdb_13039                   O=C1COC1CC#N       4.95079    1.244950    1.042850   3.2468   59.51 -0.2809 -0.0563  0.2247  1043.6411  0.094185 -398.602212 -398.594705 -398.593761 -398.635011  25.795 -1351.634306 -1358.477919 -1365.589478 -1264.951467
13039    gdb_13040                   O=C1NCC1CC#C       3.95008    1.462940    1.124560   3.8718   67.43 -0.2458  0.0312  0.2769  1018.4870  0.117933 -362.647339 -362.639269 -362.638325 -362.680435  28.781 -1516.285137 -1524.553196 -1532.850747 -1416.673731
13040    gdb_13041                   O=C1NCC1CC#N       4.00277    1.457630    1.125330   6.9256   62.52 -0.2633  0.0160  0.2793   995.3141  0.107755 -378.754315 -378.746643 -378.745699 -378.787178  26.657 -1434.809369 -1442.437996 -1450.142551 -1341.429127
13041    gdb_13042                   O=C1OCC1CC#C       4.08380    1.454090    1.128780   3.9497   62.75 -0.2665  0.0039  0.2704  1000.1942  0.106092 -382.527548 -382.519909 -382.518965 -382.560187  27.135 -1453.386145 -1461.036107 -1468.740663 -1360.225531
13042    gdb_13043                   O=C1OCC1CC#N       4.14125    1.444340    1.127160   5.8748   57.96 -0.2906 -0.0116  0.2791   978.8583  0.095833 -398.633109 -398.625842 -398.624898 -398.665563  25.068 -1371.022451 -1378.016667 -1385.128226 -1284.123122
13043    gdb_13044                   N=C1OCC1CC=O       4.25977    1.279930    1.030630   3.3277   62.87 -0.2516 -0.0265  0.2251  1076.5192  0.118076 -399.802289 -399.794484 -399.793540 -399.835572  27.045 -1476.841804 -1485.275525 -1493.573076 -1377.091718
13044    gdb_13045                   N=C1OCC1NC=O       4.68386    1.375420    1.122970   1.6399   60.24 -0.2655  0.0058  0.2713   997.1879  0.107614 -415.874888 -415.867282 -415.866338 -415.908444  26.267 -1373.794159 -1381.463574 -1389.168129 -1280.592757
13045    gdb_13046                   N=C1OCC1OC=O       4.33348    1.388280    1.110670   3.9306   56.70 -0.2846 -0.0144  0.2702   994.7119  0.094661 -435.741903 -435.734436 -435.733492 -435.775016  25.265 -1302.615813 -1309.483899 -1316.595458 -1215.873989
13046    gdb_13047                   N=COC1CCC1=O       4.27365    1.376890    1.095400   3.7291   64.69 -0.2448 -0.0417  0.2031  1047.9916  0.117426 -399.795748 -399.787799 -399.786855 -399.829183  27.600 -1472.737268 -1481.080627 -1489.378179 -1373.082563
13047    gdb_13048                   N=COC1CNC1=O       4.15104    1.441540    1.129460   3.6351   61.11 -0.2512  0.0071  0.2583  1002.7058  0.107175 -415.864587 -415.856831 -415.855887 -415.897615  26.646 -1367.330188 -1374.905477 -1382.610032 -1273.797462
13048    gdb_13049                   N=COC1COC1=N       4.27446    1.413470    1.121030   2.6113   61.28 -0.2671 -0.0028  0.2643  1008.9730  0.107062 -415.839949 -415.832363 -415.831419 -415.872874  26.192 -1351.869622 -1359.551587 -1367.256142 -1258.272262
13049    gdb_13050                   N=COC1COC1=O       4.35591    1.398460    1.116220   3.0929   56.61 -0.2703 -0.0196  0.2507   997.7279  0.094908 -435.742265 -435.734762 -435.733817 -435.775572  25.201 -1302.842971 -1309.688467 -1316.799399 -1216.222884
13050    gdb_13051                   O=CCC1CCC1=O       4.14234    1.266950    1.024260   3.9661   66.04 -0.2477 -0.0322  0.2155  1107.7368  0.128497 -383.757171 -383.749033 -383.748089 -383.790883  28.403 -1597.134024 -1606.247965 -1615.138513 -1491.275766
13051    gdb_13052                   O=CCC1CNC1=O       4.14474    1.307290    1.041090   4.9921   62.53 -0.2477 -0.0238  0.2239  1068.3371  0.118061 -399.826850 -399.818847 -399.817903 -399.860287  27.559 -1492.254053 -1500.563527 -1508.861078 -1392.600603
13052    gdb_13053                   O=CCC1COC1=O       4.30718    1.288260    1.038480   3.6406   58.01 -0.2610 -0.0356  0.2255  1054.9655  0.106074 -419.705991 -419.698347 -419.697403 -419.739191  26.003 -1428.684881 -1436.331078 -1444.035633 -1335.620276
13053    gdb_13054                   O=CCC1NCC1=O       4.58622    1.161940    0.972460   3.2503   63.59 -0.2461 -0.0386  0.2075  1132.4176  0.117101 -399.794318 -399.786282 -399.785338 -399.828188  27.630 -1471.839930 -1480.128696 -1488.426248 -1372.458192
13054    gdb_13055                   O=CCC1OCC1=O       4.74095    1.169430    0.984000   2.4636   60.01 -0.2549 -0.0465  0.2084  1108.3018  0.104354 -419.673494 -419.665559 -419.664615 -419.707354  26.743 -1408.292721 -1415.756313 -1423.460868 -1315.642272
13055    gdb_13056                 C1CN(C1=O)CC=O       4.35524    1.222620    1.021810   2.9788   64.40 -0.2495 -0.0381  0.2115  1102.4931  0.117699 -399.825536 -399.817561 -399.816617 -399.859215  27.201 -1491.429506 -1499.756550 -1508.054102 -1391.927914
13056    gdb_13057                   O=CNC1CCC1=O       4.07877    1.319390    1.107720   2.8577   64.43 -0.2504 -0.0316  0.2188  1049.3709  0.118310 -399.830751 -399.822930 -399.821986 -399.864120  27.525 -1494.701965 -1503.125646 -1511.423197 -1395.005845
13057    gdb_13058                   O=CNC1CNC1=O       4.61009    1.374410    1.117070   2.1621   59.73 -0.2622  0.0122  0.2744   997.1793  0.107739 -415.899046 -415.891299 -415.890355 -415.932380  26.693 -1388.953521 -1396.534457 -1404.239013 -1295.612812
13058    gdb_13059                   O=CNC1COC1=O       4.38663    1.302550    1.117390   3.3210   56.33 -0.2738 -0.0106  0.2633  1009.0202  0.095756 -435.777782 -435.770439 -435.769495 -435.810577  25.208 -1325.130208 -1332.076105 -1339.187665 -1238.188836
13059    gdb_13060                   O=COC1CCC1=O       4.32268    1.359710    1.088310   5.0239   60.00 -0.2593 -0.0484  0.2109  1030.9402  0.105136 -419.698226 -419.690437 -419.689493 -419.731674  26.619 -1423.812273 -1431.367482 -1439.072037 -1330.903291
13060    gdb_13061                   O=COC1CNC1=O       4.18660    1.427750    1.125240   5.3138   56.44 -0.2655 -0.0058  0.2597   984.0532  0.094773 -435.766685 -435.759042 -435.758098 -435.799852  25.718 -1318.166741 -1324.924385 -1332.035945 -1231.458802
13061    gdb_13062                   O=COC1COC1=O       4.72358    1.244960    1.037500   4.2890   52.97 -0.2905 -0.0270  0.2635  1038.2551  0.082655 -455.644142 -455.636922 -455.635978 -455.677024  24.176 -1253.540844 -1259.675372 -1266.193935 -1173.391629
13062    gdb_13063                   CC#CC1CCC1=O       4.26012    1.117330    0.940650   2.5250   75.46 -0.2302 -0.0208  0.2094  1245.2217  0.128393 -346.590582 -346.581898 -346.580953 -346.625948  29.787 -1629.273780 -1638.045729 -1646.935649 -1524.709446
13063    gdb_13064                   CC#CC1CNC1=O       4.24496    1.139260    0.966210   3.5048   71.82 -0.2349  0.0296  0.2645  1203.3322  0.117940 -362.659884 -362.651311 -362.650367 -362.695149  28.941 -1524.157238 -1532.109659 -1540.407211 -1425.906898
13064    gdb_13065                   CC#CC1COC1=N       4.40090    1.125480    0.962210   2.5272   71.52 -0.2527  0.0221  0.2747  1208.3044  0.117919 -362.634154 -362.625784 -362.624840 -362.670511  28.407 -1508.011431 -1516.091237 -1524.388788 -1410.446332
13065    gdb_13066                   CC#CC1COC1=O       4.45864    1.124970    0.964240   4.0306   66.81 -0.2539  0.0048  0.2587  1189.2123  0.106057 -382.539292 -382.531158 -382.530214 -382.573549  27.343 -1460.755611 -1468.094956 -1475.799512 -1368.610307
13066    gdb_13067                   CC#CC1NCC1=O       4.29906    1.127200    0.948770   2.2525   72.13 -0.2351 -0.0274  0.2077  1221.6241  0.117024 -362.624751 -362.616244 -362.615300 -362.659770  28.987 -1502.110964 -1510.104801 -1518.402353 -1403.706258
13067    gdb_13068                   CC#CC1OCC1=O       4.18041    1.158470    0.982590   1.2335   68.37 -0.2446 -0.0360  0.2086  1179.8781  0.104385 -382.504296 -382.495915 -382.494971 -382.539098  28.034 -1438.795306 -1445.979656 -1453.684212 -1346.991994
13068    gdb_13069                    CC#CC1CCC1C       4.12908    1.114420    0.964200   0.1348   84.39 -0.2362  0.0560  0.2922  1289.3479  0.176064 -311.843722 -311.834393 -311.833449 -311.879183  33.125 -1924.112021 -1936.034065 -1947.296596 -1793.121400
13069    gdb_13070                    CC#CC1CCC1O       3.47755    1.283230    1.078230   1.7392   76.75 -0.2426  0.0461  0.2887  1163.2560  0.152818 -347.772158 -347.763305 -347.762361 -347.806535  31.632 -1742.871735 -1753.314739 -1763.391279 -1624.315832
13070    gdb_13071                    CC#CC1COC1C       4.01882    1.157860    0.989640   1.8907   76.65 -0.2450  0.0460  0.2911  1227.6668  0.152001 -347.766873 -347.757638 -347.756694 -347.802840  31.488 -1739.555349 -1749.758646 -1759.835185 -1621.997186
13071    gdb_13072                    CC#CC1OCC1C       3.79159    1.204730    1.009230   1.9421   76.85 -0.2418  0.0300  0.2718  1216.0179  0.151999 -347.762960 -347.753715 -347.752771 -347.799110  31.429 -1737.099907 -1747.296928 -1757.373467 -1619.656577
13072    gdb_13073                    CC#CC1OCC1O       3.78901    1.238400    1.037100   2.1914   70.14 -0.2405  0.0301  0.2706  1161.3163  0.128189 -383.683571 -383.674510 -383.673566 -383.719233  30.368 -1550.949362 -1559.484112 -1568.374659 -1446.314746
13073    gdb_13074                    CC1CCC1CC#C       3.93809    1.263140    1.047230   0.8461   80.65 -0.2562  0.0583  0.3145  1170.6428  0.175946 -311.830506 -311.821716 -311.820772 -311.863770  33.064 -1915.818862 -1928.079133 -1939.341665 -1783.449604
13074    gdb_13075                    CC1CCC1CC#N       4.18257    1.220750    1.033550   4.1998   75.47 -0.2999  0.0382  0.3381  1156.4584  0.165978 -327.939457 -327.931107 -327.930162 -327.972552  30.807 -1835.582424 -1847.229619 -1857.898527 -1709.484491
13075    gdb_13076                    CC1CCN1CC#N       4.42189    1.271260    1.069350   4.6231   72.62 -0.2301  0.0269  0.2570  1110.8735  0.153841 -343.972868 -343.964574 -343.963630 -344.005958  30.037 -1707.943956 -1718.737111 -1728.813650 -1588.220259
13076    gdb_13077                    CC1COC1CC#C       4.28798    1.265020    1.053350   2.3286   73.78 -0.2428  0.0545  0.2974  1135.3965  0.152028 -347.752471 -347.743767 -347.742823 -347.786565  31.330 -1730.517965 -1741.054468 -1751.131008 -1611.784477
13077    gdb_13078                    CC1COC1CC#N       4.28335    1.271420    1.057960   5.6421   68.66 -0.2625  0.0331  0.2955  1106.6807  0.141823 -363.860723 -363.852383 -363.851438 -363.894813  29.209 -1649.842898 -1659.718634 -1669.201550 -1537.484274
13078    gdb_13079                    CC1OCC1CC#C       4.30309    1.250850    1.049120   1.4047   73.43 -0.2444  0.0503  0.2948  1132.1160  0.152098 -347.753960 -347.745313 -347.744369 -347.787618  31.309 -1731.452326 -1742.024597 -1752.101137 -1612.445244
13079    gdb_13080                    CC1OCC1CC#N       4.29361    1.256080    1.053430   3.4338   68.45 -0.2591  0.0292  0.2883  1103.9012  0.141899 -363.861922 -363.853674 -363.852730 -363.895310  29.188 -1650.595281 -1660.528749 -1670.012292 -1537.796146
13080    gdb_13081                    CN1CCC1CC#N       3.66988    1.462240    1.107490   4.1226   72.98 -0.2263  0.0332  0.2595  1068.9707  0.153956 -343.979558 -343.971230 -343.970286 -344.012690  29.987 -1712.141991 -1722.913811 -1732.990350 -1592.444650
13081    gdb_13082                    OC1CCC1CC#C       4.03932    1.295600    1.071710   2.0058   73.37 -0.2532  0.0597  0.3129  1109.4117  0.152453 -347.756800 -347.748252 -347.747308 -347.789897  31.843 -1733.234451 -1743.868846 -1753.945386 -1613.875337
13082    gdb_13083                    OC1CCC1CC#N       4.02647    1.305130    1.077580   5.1849   68.29 -0.2735  0.0401  0.3135  1080.0617  0.142258 -363.866310 -363.858129 -363.857185 -363.899275  29.713 -1653.348791 -1663.324301 -1672.807845 -1540.284219
13083    gdb_13084                    OC1CNC1CC#N       4.46773    1.267520    1.076590   3.5560   65.31 -0.2497  0.0345  0.2842  1067.6189  0.131246 -379.906680 -379.898744 -379.897800 -379.939652  28.621 -1530.077158 -1539.317228 -1548.207775 -1423.394352
13084    gdb_13085                    OC1COC1CC#C       4.33319    1.310150    1.082320   3.0878   66.71 -0.2448  0.0518  0.2966  1071.4854  0.128293 -383.676776 -383.668275 -383.667330 -383.710442  30.235 -1546.685438 -1555.571593 -1564.461513 -1440.798315
13085    gdb_13086                    OC1COC1CC#N       4.33156    1.319630    1.089690   6.4807   61.67 -0.2670  0.0335  0.3005  1041.4332  0.118087 -399.785421 -399.777296 -399.776352 -399.818943  28.108 -1466.256982 -1474.489900 -1482.787452 -1366.656871
13086    gdb_13087                    CC1CCC1CC=O       3.70400    1.240040    1.046690   2.8208   75.79 -0.2465 -0.0187  0.2278  1173.1392  0.175959 -349.008306 -348.999526 -348.998582 -349.042406  31.755 -1890.714110 -1902.980028 -1914.242560 -1758.613425
13087    gdb_13088                    CC1CCC1NC=O       3.75837    1.279060    1.122780   3.6506   73.45 -0.2470  0.0308  0.2777  1121.3378  0.165890 -365.084493 -365.076017 -365.075073 -365.118201  30.937 -1789.917967 -1801.485468 -1812.155003 -1663.948673
13088    gdb_13089                    CC1CCC1OC=O       4.22734    1.215760    1.041830   3.9395   69.81 -0.2763  0.0099  0.2862  1145.8923  0.152842 -384.957663 -384.949269 -384.948325 -384.991406  29.921 -1722.601939 -1733.332343 -1743.408882 -1603.392172
13089    gdb_13090                    CC1CCN1CC=O       4.31889    1.162920    1.004420   3.1302   72.86 -0.2200 -0.0213  0.1988  1188.0966  0.163909 -365.045464 -365.036793 -365.035848 -365.079341  31.003 -1765.426918 -1776.872055 -1787.540963 -1639.563673
13090    gdb_13091                    CC1COC1CC=O       4.13121    1.188740    0.996400   3.7574   68.75 -0.2445 -0.0210  0.2235  1173.8750  0.151962 -384.931094 -384.922303 -384.921359 -384.966764  30.154 -1705.929652 -1716.410935 -1726.487475 -1587.929095
13091    gdb_13092                    CC1OCC1CC=O       4.13829    1.157980    0.975130   1.3329   68.82 -0.2490 -0.0267  0.2223  1184.5241  0.151955 -384.930401 -384.921733 -384.920789 -384.964783  30.137 -1705.494788 -1716.053255 -1726.129794 -1586.685999
13092    gdb_13093                    CC1OCC1NC=O       3.86576    1.308900    1.129040   2.6861   66.05 -0.2538  0.0203  0.2742  1072.5018  0.141728 -401.006389 -400.997976 -400.997031 -401.040756  29.359 -1604.573771 -1614.403072 -1623.885988 -1492.132943
13093    gdb_13094                    CC1OCC1OC=N       4.20221    1.288760    1.080510   3.1547   67.05 -0.2556  0.0160  0.2716  1096.6410  0.141032 -400.974748 -400.966331 -400.965387 -401.008942  29.255 -1584.718759 -1594.545550 -1604.029093 -1472.169372
13094    gdb_13095                    CC1OCC1OC=O       4.25352    1.258130    1.058060   2.8085   62.60 -0.2621 -0.0016  0.2605  1090.1926  0.128742 -420.877964 -420.869712 -420.868768 -420.912018  28.280 -1536.256866 -1545.298643 -1554.189191 -1430.357192
13095    gdb_13096                    OC1CCC1CC=O       3.79836    1.240070    1.050180   1.5151   68.60 -0.2501 -0.0224  0.2277  1126.3570  0.152647 -384.935005 -384.926579 -384.925635 -384.968765  30.408 -1708.383840 -1719.094163 -1729.170703 -1589.184740
13096    gdb_13097                    OC1CCC1NC=O       4.10368    1.302390    1.119810   4.3551   66.73 -0.2438  0.0343  0.2781  1071.1928  0.142338 -401.011096 -401.002909 -401.001965 -401.044265  29.654 -1607.527456 -1617.498574 -1626.982117 -1494.334872
13097    gdb_13098                    OC1CCC1OC=N       3.70511    1.494500    1.207410   2.6141   66.72 -0.2520  0.0188  0.2708  1015.0673  0.141814 -400.980367 -400.972248 -400.971304 -401.013633  29.402 -1588.244732 -1598.258520 -1607.742064 -1475.113017
13098    gdb_13099                    OC1CCC1OC=O       3.73855    1.449560    1.175420   3.5846   62.17 -0.2702  0.0013  0.2715  1012.6171  0.129457 -420.883123 -420.875098 -420.874153 -420.916769  28.503 -1539.494185 -1548.678407 -1557.568327 -1433.338488
13099    gdb_13100                    OC1COC1CC=O       4.24459    1.222760    1.022370   4.8507   61.91 -0.2419 -0.0180  0.2239  1110.0718  0.128208 -420.855023 -420.846463 -420.845519 -420.889569  29.063 -1521.861182 -1530.709687 -1539.600234 -1416.270243
13100    gdb_13101                   CN=CN1CCC1=O       4.49626    1.293410    1.023890   4.6362   73.53 -0.2411 -0.0170  0.2241  1137.5912  0.129911 -379.940889 -379.932749 -379.931805 -379.973995  28.338 -1551.543613 -1560.655671 -1569.546219 -1444.944894
13101    gdb_13102                    CCN=C1NCC1O       4.13485    1.200230    0.990750   2.3962   72.33 -0.2314  0.0261  0.2575  1208.8317  0.152989 -381.106237 -381.097266 -381.096322 -381.140614  31.670 -1654.958351 -1665.326055 -1675.402594 -1535.786234
13102    gdb_13103                    CCN=C1OCC1C       3.98002    1.214200    1.021230   2.0770   75.59 -0.2460  0.0314  0.2773  1221.7737  0.164668 -365.067045 -365.058096 -365.057152 -365.101711  31.459 -1778.969190 -1790.239879 -1800.909414 -1653.601049
13103    gdb_13104                    CCN=C1OCC1N       4.06328    1.200210    1.010160   0.8743   71.99 -0.2404  0.0229  0.2633  1206.6986  0.153942 -381.109796 -381.100973 -381.100029 -381.144182  31.019 -1657.191656 -1667.652231 -1677.728770 -1538.025187
13104    gdb_13105                    CCN=C1OCC1O       4.11071    1.223110    1.030450   0.6727   68.32 -0.2550  0.0163  0.2713  1169.9227  0.140944 -400.987420 -400.978623 -400.977679 -401.021969  30.314 -1592.670553 -1602.258890 -1611.742434 -1480.343932
13105    gdb_13106                    CCCC1CCC1=O       3.96481    1.163290    0.957930   2.5388   76.05 -0.2364 -0.0171  0.2193  1268.0249  0.175892 -349.024534 -349.015622 -349.014678 -349.058693  32.167 -1900.897326 -1913.080413 -1924.342945 -1768.833664
13106    gdb_13107                    CCCC1CNC1=O       3.87730    1.205930    0.986370   3.4020   72.63 -0.2442  0.0362  0.2803  1219.3799  0.165530 -365.094482 -365.085715 -365.084771 -365.128363  31.293 -1796.186154 -1807.571050 -1818.240585 -1670.325419
13107    gdb_13108                    CCCC1COC1=N       3.97154    1.183630    0.977340   2.3525   72.90 -0.2616  0.0279  0.2894  1228.1107  0.165634 -365.070343 -365.061824 -365.060880 -365.103919  30.729 -1781.038714 -1792.579232 -1803.248768 -1654.986589
13108    gdb_13109                    CCCC1COC1=O       4.02317    1.189150    0.983330   3.8759   67.95 -0.2703  0.0101  0.2804  1206.5022  0.153663 -384.975125 -384.966759 -384.965815 -385.008645  29.693 -1733.559501 -1744.307475 -1754.384015 -1614.209799
13109    gdb_13110                    CCCC1NCC1=O       4.30500    1.065180    0.906240   2.5443   73.09 -0.2416 -0.0232  0.2184  1305.4731  0.164604 -365.062221 -365.053472 -365.052527 -365.096209  31.370 -1775.942086 -1787.338277 -1798.007185 -1650.148495
13110    gdb_13111                    CCCC1OCC1=O       4.39066    1.081530    0.928770   1.1725   69.52 -0.2554 -0.0308  0.2246  1269.5129  0.151936 -384.942589 -384.933960 -384.933016 -384.976540  30.438 -1713.142868 -1723.725807 -1733.802347 -1594.063623
13111    gdb_13112                    CCCN1CCC1=O       4.14960    1.135280    0.954710   3.6470   74.21 -0.2387  0.0398  0.2785  1262.5827  0.165419 -365.094166 -365.085382 -365.084437 -365.128564  30.881 -1795.987861 -1807.362089 -1818.030997 -1670.451548
13112    gdb_13113                    CCNC1COC1=N       3.99469    1.261110    1.031010   2.7085   70.11 -0.2313  0.0240  0.2553  1164.1058  0.154213 -381.105799 -381.097410 -381.096465 -381.139280  30.044 -1654.683502 -1665.416416 -1675.492328 -1534.949137
13113    gdb_13114                    CCNC1COC1=O       4.05976    1.263940    1.035140   4.3218   65.14 -0.2375  0.0065  0.2441  1144.3342  0.142218 -401.010031 -401.001786 -401.000842 -401.043469  29.023 -1606.859159 -1616.793881 -1626.277425 -1493.835375
13114    gdb_13115                    CCOC1CCC1=O       4.06765    1.259250    1.026450   2.1001   69.75 -0.2254 -0.0247  0.2007  1174.0279  0.151786 -384.940913 -384.932250 -384.931306 -384.974855  30.680 -1712.091163 -1722.652767 -1732.729307 -1593.006270
13115    gdb_13116                    CCOC1CNC1=O       3.96949    1.308680    1.057120   2.6508   66.35 -0.2316  0.0248  0.2564  1127.6265  0.141441 -401.010015 -401.001504 -401.000559 -401.043742  29.764 -1606.849119 -1616.616924 -1626.099840 -1494.006685
13116    gdb_13117                    CCOC1COC1=N       4.07788    1.287510    1.050920   1.6769   66.63 -0.2540  0.0160  0.2699  1133.5446  0.141428 -400.986023 -400.977717 -400.976772 -401.019539  29.263 -1591.793923 -1601.690367 -1611.173283 -1478.819085
13117    gdb_13118                    CCOC1COC1=O       4.14597    1.281130    1.049260   3.3893   61.74 -0.2536 -0.0020  0.2516  1118.8784  0.129403 -420.889412 -420.881240 -420.880296 -420.922930  28.256 -1543.440589 -1552.532567 -1561.423115 -1437.204570
13118    gdb_13119                    COCC1CCC1=O       4.04898    1.205200    1.025430   2.2674   69.47 -0.2379 -0.0218  0.2161  1167.4368  0.152015 -384.934371 -384.925610 -384.924665 -384.969086  30.409 -1707.985999 -1718.486107 -1728.562019 -1589.386171
13119    gdb_13120                    COCC1CNC1=O       3.50334    1.552060    1.142570   3.4811   65.56 -0.2513  0.0295  0.2808  1031.6218  0.141953 -401.004741 -400.996311 -400.995367 -401.038222  29.499 -1603.539636 -1613.358269 -1622.841813 -1490.542835
13120    gdb_13121                    COCC1COC1=N       3.59541    1.503750    1.123860   1.9151   65.84 -0.2529  0.0213  0.2742  1044.4146  0.141901 -400.979918 -400.971673 -400.970729 -401.013292  29.009 -1587.962980 -1597.897703 -1607.381246 -1474.899036
13121    gdb_13122                    COCC1COC1=O       4.48076    1.188110    1.031020   3.6624   61.41 -0.2656  0.0063  0.2719  1126.5124  0.129854 -420.884679 -420.876509 -420.875565 -420.918432  27.932 -1540.470589 -1549.563822 -1558.454370 -1434.382035
13122    gdb_13123                    COCC1NCC1=O       4.52287    1.119500    0.944220   1.7210   66.59 -0.2428 -0.0273  0.2155  1222.7492  0.140717 -400.973564 -400.965046 -400.964102 -401.007464  29.609 -1583.975788 -1593.739201 -1603.222744 -1471.241914
13123    gdb_13124                    COCC1OCC1=O       4.55594    1.135560    0.963910   1.0625   62.99 -0.2621 -0.0367  0.2254  1192.1944  0.127945 -420.851956 -420.843555 -420.842611 -420.885805  28.706 -1519.936612 -1528.884890 -1537.775438 -1413.908299
13124    gdb_13125                    OCCC1CCC1=O       4.05429    1.166450    0.958150   1.9338   68.72 -0.2397 -0.0201  0.2197  1205.7537  0.152477 -384.944613 -384.935908 -384.934964 -384.978578  30.918 -1714.412946 -1724.948195 -1735.024734 -1595.342486
13125    gdb_13126                    OCCC1CNC1=O       3.97023    1.197380    0.981480   3.7450   65.16 -0.2489  0.0312  0.2801  1162.7856  0.142211 -401.014699 -401.006169 -401.005225 -401.048378  30.040 -1609.788371 -1619.544253 -1629.027797 -1496.915817
13126    gdb_13127                    OCCC1COC1=N       4.07346    1.173320    0.970900   2.1888   65.49 -0.2631  0.0230  0.2861  1172.2648  0.142300 -400.990452 -400.982161 -400.981216 -401.023841  29.487 -1594.573160 -1604.479017 -1613.961933 -1481.518629
13127    gdb_13128                    OCCC1COC1=O       4.12216    1.179670    0.977620   3.0567   60.61 -0.2719  0.0049  0.2768  1150.3114  0.130290 -420.894904 -420.886762 -420.885818 -420.928254  28.453 -1546.886869 -1555.997672 -1564.888219 -1440.545428
13128    gdb_13129                    OCCC1NCC1=O       4.40536    1.056400    0.900760   2.7037   65.70 -0.2447 -0.0278  0.2169  1247.0645  0.141242 -400.982189 -400.973682 -400.972738 -401.015985  30.101 -1589.388053 -1599.158368 -1608.641912 -1476.588918
13129    gdb_13130                    OCCC1OCC1=O       4.49511    1.083180    0.928280   2.2269   62.23 -0.2589 -0.0330  0.2260  1206.9910  0.128432 -420.862050 -420.853607 -420.852663 -420.895881  29.208 -1526.270688 -1535.192611 -1544.083158 -1420.231080
13130    gdb_13131                  C1CN(C1=O)CCO       3.75321    1.396310    1.111430   3.5800   66.85 -0.2368  0.0403  0.2771  1067.3313  0.142148 -401.015422 -401.007009 -401.006065 -401.049259  29.474 -1610.242060 -1620.071361 -1629.554904 -1497.468652
13131    gdb_13132                     CC1CCC1CCO       3.97083    1.045750    0.905140   1.3250   78.31 -0.2612  0.0815  0.3427  1339.7824  0.199949 -350.193431 -350.184105 -350.183161 -350.227638  34.281 -2006.539094 -2020.239498 -2032.688021 -1861.134591
13132    gdb_13133                     CC1COC1CCO       3.87337    1.116440    0.945890   1.0289   71.34 -0.2427  0.0812  0.3239  1266.5188  0.176091 -386.118038 -386.108786 -386.107841 -386.152897  32.607 -1822.896075 -1834.865181 -1846.127085 -1691.015646
13133    gdb_13134                     CC1OCC1CCO       3.90353    1.081060    0.924810   2.2969   71.20 -0.2411  0.0756  0.3167  1281.1142  0.176035 -386.117378 -386.108183 -386.107239 -386.151995  32.592 -1822.481919 -1834.486793 -1845.749325 -1690.449633
13134    gdb_13135                     CCCC1CCC1C       3.43172    1.108790    0.936490   0.1266   85.55 -0.2789  0.0848  0.3637  1373.5880  0.223309 -314.273274 -314.263744 -314.262800 -314.307538  35.597 -2192.974528 -2208.324653 -2221.959168 -2034.490855
13135    gdb_13136                     CCCC1CCC1O       3.52375    1.115700    0.946680   1.4616   78.09 -0.2522  0.0752  0.3274  1320.0571  0.200083 -350.200080 -350.190901 -350.189957 -350.234010  34.236 -2010.711401 -2024.504049 -2036.952572 -1865.133078
13136    gdb_13137                     CCCC1COC1C       3.81290    1.080630    0.925780   1.8142   78.34 -0.2391  0.0834  0.3224  1343.3939  0.199460 -350.197599 -350.188188 -350.187244 -350.232365  33.867 -2009.154551 -2022.801617 -2035.250140 -1864.100826
13137    gdb_13138                     CCCC1OCC1C       3.80224    1.112150    0.945590   1.6664   78.64 -0.2393  0.0859  0.3252  1329.7215  0.199475 -350.198107 -350.188641 -350.187697 -350.233129  33.874 -2009.473326 -2023.085878 -2035.534402 -1864.580243
13138    gdb_13139                     CCCC1OCC1O       3.81019    1.151490    0.974480   2.2920   71.76 -0.2435  0.0626  0.3061  1260.2939  0.175728 -386.121889 -386.112635 -386.111691 -386.156582  32.771 -1825.312612 -1837.280464 -1848.542995 -1693.328016
13139    gdb_13140                     CCOC1CCC1C       3.91651    1.186830    1.007790   0.9010   79.15 -0.2413  0.0845  0.3258  1265.8097  0.199222 -350.196533 -350.187168 -350.186224 -350.230910  34.059 -2008.485627 -2022.161558 -2034.610081 -1863.187800
13140    gdb_13141                     CCOC1CCC1O       3.46811    1.316740    1.087490   2.4869   71.87 -0.2460  0.0797  0.3256  1166.0381  0.176166 -386.123611 -386.114767 -386.113822 -386.157398  32.482 -1826.393182 -1838.618313 -1849.880217 -1693.840064
13141    gdb_13142                     CCOC1COC1C       3.87961    1.223000    1.025360   2.1783   72.08 -0.2440  0.0779  0.3219  1211.9981  0.175185 -386.118699 -386.109452 -386.108507 -386.153605  32.394 -1823.310858 -1835.283102 -1846.545006 -1691.459922
13142    gdb_13143                     COCC1CCC1C       3.57308    1.190410    0.996840   0.9700   79.07 -0.2497  0.0830  0.3327  1270.8077  0.199610 -350.186593 -350.177317 -350.176373 -350.220696  33.778 -2002.248187 -2015.979967 -2028.428490 -1856.778423
13143    gdb_13144                     COCC1CCC1O       3.67460    1.196120    1.006310   1.4675   71.61 -0.2546  0.0669  0.3215  1219.2769  0.176241 -386.112585 -386.103612 -386.102668 -386.146482  32.479 -1819.474268 -1831.618450 -1842.880981 -1686.990176
13144    gdb_13145                     COCC1COC1C       3.95184    1.161740    0.987880   1.9822   71.93 -0.2412  0.0847  0.3259  1239.5986  0.175674 -386.110412 -386.101240 -386.100296 -386.144961  32.106 -1818.110691 -1830.129999 -1841.392530 -1686.035734
13145    gdb_13146                     COCC1OCC1C       3.73583    1.284570    1.050000   1.4122   71.41 -0.2440  0.0702  0.3142  1177.7523  0.175783 -386.109533 -386.100336 -386.099392 -386.144426  32.076 -1817.559111 -1829.562730 -1840.825262 -1685.700017
13146    gdb_13147                     COCC1OCC1O       4.00280    1.205410    1.010010   2.8324   65.15 -0.2441  0.0573  0.3014  1184.2658  0.151801 -422.031971 -422.022925 -422.021980 -422.066753  31.010 -1632.555025 -1642.875665 -1652.951577 -1513.741216
13147    gdb_13148                     OCCC1CCC1O       3.58868    1.120010    0.949940   2.2572   70.94 -0.2547  0.0755  0.3302  1256.1616  0.176663 -386.120208 -386.111242 -386.110298 -386.153999  32.957 -1824.257769 -1836.406344 -1847.668875 -1691.707161
13148    gdb_13149                     OCCC1OCC1O       3.92477    1.138650    0.965870   3.4232   64.28 -0.2470  0.0587  0.3057  1205.8542  0.152334 -422.042135 -422.033066 -422.032122 -422.077019  31.518 -1638.933026 -1649.239234 -1659.315774 -1520.183223
13149    gdb_13150                 N=C(C#N)N1CCC1       3.87368    1.603260    1.163690   5.9464   69.43 -0.2444 -0.0373  0.2071   983.7124  0.119863 -358.836264 -358.828493 -358.827549 -358.869096  27.008 -1473.962165 -1482.417221 -1490.714773 -1373.824906
13150    gdb_13151                 C#CC(=O)C1CCC1       4.24650    1.366640    1.131600   2.8375   72.40 -0.2594 -0.0560  0.2034  1051.7751  0.129250 -346.572028 -346.563966 -346.563022 -346.605310  28.973 -1617.630978 -1626.793237 -1635.683785 -1511.758915
13151    gdb_13152                 O=C(C#C)C1CCO1       4.43031    1.439440    1.208300   4.0198   64.68 -0.2520 -0.0620  0.1900   974.6237  0.105250 -382.488197 -382.480294 -382.479349 -382.521750  27.227 -1428.693038 -1436.177338 -1443.881266 -1336.105968
13152    gdb_13153                 C#CC(=O)C1COC1       4.24991    1.439350    1.171660   3.3570   64.52 -0.2556 -0.0667  0.1889   982.8760  0.105343 -382.487565 -382.479665 -382.478720 -382.521320  27.121 -1428.296453 -1435.782635 -1443.486563 -1335.836139
13153    gdb_13154                 C#CC(=O)N1CCC1       3.94981    1.567320    1.146410   4.2084   70.34 -0.2426 -0.0234  0.2192  1001.7056  0.118138 -362.636922 -362.628801 -362.627857 -362.670734  28.023 -1509.748376 -1517.984432 -1526.281983 -1410.586266
13154    gdb_13155               C1CC(C1)C(=O)C#N       4.23911    1.375190    1.133480   3.8705   67.11 -0.2898 -0.0841  0.2057  1027.8501  0.118688 -362.672875 -362.665114 -362.664170 -362.705948  27.182 -1532.309207 -1540.771166 -1549.068717 -1432.683368
13155    gdb_13156                 O=C(C#N)C1CCN1       4.27759    1.478950    1.231820   2.7962   63.38 -0.2508 -0.0914  0.1594   952.3364  0.107500 -378.712561 -378.704992 -378.704048 -378.745201  26.289 -1408.608358 -1416.301618 -1424.006174 -1315.088182
13156    gdb_13157                 O=C(C#N)C1CCO1       4.40154    1.449860    1.207260   3.7283   59.55 -0.2758 -0.0909  0.1848   952.4418  0.094559 -398.587848 -398.580225 -398.579281 -398.621142  25.520 -1342.620766 -1349.391589 -1356.503148 -1256.248545
13157    gdb_13158               C1C(CO1)C(=O)C#N       4.34470    1.424220    1.176660   2.6072   59.51 -0.2728 -0.0962  0.1766   961.7501  0.094685 -398.586701 -398.579070 -398.578126 -398.620491  25.370 -1341.901014 -1348.666816 -1355.778375 -1255.840037
13158    gdb_13159               C1CN(C1)C(=O)C#N       3.96267    1.575880    1.152090   5.5793   65.02 -0.2672 -0.0481  0.2191   977.5390  0.107756 -378.739423 -378.731674 -378.730730 -378.772577  26.162 -1425.464505 -1433.044813 -1440.749369 -1332.266868
13159    gdb_13160                 N=C(C=O)N1CCC1       3.44238    1.752410    1.188290   3.5397   69.19 -0.2276 -0.0564  0.1712   978.5230  0.130650 -379.915071 -379.907036 -379.906092 -379.948615  27.703 -1535.342586 -1544.520532 -1553.411080 -1429.018716
13160    gdb_13161               C1CC(C1)C(=O)C=O       3.71816    1.445960    1.176290   1.3239   66.15 -0.2476 -0.0937  0.1540  1024.1300  0.129291 -383.747922 -383.739887 -383.738943 -383.781891  27.921 -1591.330194 -1600.508768 -1609.399315 -1485.633205
13161    gdb_13162                 O=CC(=O)C1CCO1       3.78058    1.579400    1.242510   2.0009   58.51 -0.2452 -0.1003  0.1449   944.4932  0.105169 -419.663122 -419.655254 -419.654310 -419.696836  26.294 -1401.784197 -1409.289833 -1416.994388 -1309.042132
13162    gdb_13163               C1C(CO1)C(=O)C=O       3.74434    1.548230    1.214880   1.2821   58.48 -0.2578 -0.1045  0.1533   952.0069  0.105424 -419.663176 -419.655350 -419.654406 -419.696944  26.107 -1401.818083 -1409.350073 -1417.054629 -1309.109903
13163    gdb_13164               C1CN(C1)C(=O)C=O       3.45834    1.754690    1.190190   3.0343   64.31 -0.2441 -0.0709  0.1732   962.9868  0.118432 -399.815275 -399.807381 -399.806436 -399.848351  26.910 -1484.990636 -1493.368509 -1501.665433 -1385.110656
13164    gdb_13165                  CC(C#C)C1CCC1       3.47239    1.406460    1.059200   0.6502   80.85 -0.2556  0.0568  0.3124  1148.5006  0.175981 -311.831084 -311.822275 -311.821331 -311.864410  33.047 -1916.181563 -1928.429911 -1939.692442 -1783.851210
13165    gdb_13166                  CC(C#C)C1CCO1       2.88161    1.797770    1.386700   1.5154   72.68 -0.2435  0.0535  0.2971   968.6914  0.152372 -347.753770 -347.745225 -347.744281 -347.786955  31.149 -1731.333099 -1741.969377 -1752.045916 -1612.029205
13166    gdb_13167                  CC(C#C)C1COC1       3.51878    1.443370    1.087840   1.6653   73.04 -0.2461  0.0487  0.2948  1087.3390  0.152262 -347.748578 -347.739898 -347.738953 -347.782446  31.150 -1728.075072 -1738.626636 -1748.702548 -1609.199767
13167    gdb_13168                  CC(C#N)C1CCC1       3.51092    1.409400    1.063920   4.0313   75.63 -0.3020  0.0380  0.3399  1122.9273  0.165814 -327.940307 -327.931851 -327.930907 -327.973514  30.938 -1836.115807 -1847.696485 -1858.366021 -1710.088154
13168    gdb_13169                  CC(C#N)C1CCO1       2.93251    1.812810    1.404630   3.8021   67.66 -0.2607  0.0347  0.2954   941.9132  0.142160 -363.862635 -363.854442 -363.853498 -363.895719  29.059 -1651.042695 -1661.010675 -1670.494219 -1538.052797
13169    gdb_13170                  CC(C#N)C1COC1       3.55041    1.451250    1.097630   3.3287   67.93 -0.2595  0.0291  0.2886  1059.6444  0.141997 -363.856453 -363.848098 -363.847153 -363.890335  29.089 -1647.163434 -1657.029758 -1666.512674 -1534.674288
13170    gdb_13171                  CC(C#N)N1CCC1       3.09266    1.656140    1.335010   3.1137   72.13 -0.2356  0.0320  0.2676   989.1965  0.154183 -343.976315 -343.968014 -343.967070 -344.009220  30.001 -1710.106980 -1720.895742 -1730.972281 -1590.267193
13171    gdb_13172                  NC(C#N)C1CCC1       3.56144    1.417620    1.071410   4.6687   72.09 -0.2585  0.0231  0.2815  1096.5316  0.154846 -343.979985 -343.971611 -343.970667 -344.013131  30.539 -1712.409938 -1723.152892 -1733.229431 -1592.721381
13172    gdb_13173                  NC(C#N)C1CCO1       2.95642    1.850920    1.432050   2.6401   64.03 -0.2624  0.0264  0.2888   908.8842  0.131570 -379.905476 -379.897481 -379.896536 -379.938329  28.457 -1529.321637 -1538.524684 -1547.414604 -1422.564158
13173    gdb_13174                  NC(C#N)C1COC1       3.64564    1.460830    1.118370   2.5097   64.71 -0.2575  0.0183  0.2758  1028.0578  0.131374 -379.899150 -379.891010 -379.890066 -379.932461  28.543 -1525.352015 -1534.464073 -1543.354620 -1418.881935
13174    gdb_13175                  OC(C#C)C1CCC1       3.93009    1.348680    1.178370   1.2956   73.55 -0.2615  0.0315  0.2929  1065.8650  0.152635 -347.753245 -347.744730 -347.743785 -347.786294  31.673 -1731.003657 -1741.658760 -1751.734672 -1611.614422
13175    gdb_13176                  OC(C#C)C1CCO1       3.71615    1.492660    1.131520   1.2158   66.61 -0.2445  0.0255  0.2700  1031.3251  0.128570 -383.673769 -383.665312 -383.664368 -383.707249  30.091 -1544.798519 -1553.712284 -1562.602832 -1438.794678
13176    gdb_13177                  OC(C#C)C1COC1       4.09296    1.394430    1.230400   2.0751   65.82 -0.2475  0.0231  0.2706   995.5939  0.128879 -383.670082 -383.661754 -383.660810 -383.703322  29.771 -1542.484893 -1551.479607 -1560.370154 -1436.330450
13177    gdb_13178                  OC(C#N)C1CCC1       3.65833    1.407070    1.073610   3.5222   68.63 -0.2926  0.0112  0.3038  1079.7979  0.142187 -363.859607 -363.851381 -363.850436 -363.892720  29.718 -1649.142598 -1659.089870 -1668.572786 -1536.170897
13178    gdb_13179                  OC(C#N)C1CCO1       3.72283    1.507180    1.141560   4.5035   61.45 -0.2649  0.0042  0.2691  1003.8485  0.118294 -399.779134 -399.771067 -399.770122 -399.812370  28.031 -1462.311833 -1470.581147 -1478.878071 -1362.532255
13179    gdb_13180                  OC(C#N)C1COC1       3.71476    1.461240    1.125030   2.6627   61.06 -0.2635  0.0018  0.2653  1007.5591  0.118499 -399.775519 -399.767523 -399.766578 -399.808684  27.804 -1460.043388 -1468.357255 -1476.654179 -1360.219256
13180    gdb_13181                  CC(C=O)C1CCC1       3.28914    1.390340    1.048990   2.7436   75.84 -0.2434 -0.0185  0.2249  1153.2490  0.175852 -349.008917 -349.000036 -348.999092 -349.043158  31.912 -1891.097518 -1903.300058 -1914.562589 -1759.085312
13181    gdb_13182                  CC(C=O)C1CCO1       2.76806    1.840960    1.368960   1.8764   67.46 -0.2432 -0.0256  0.2176   966.0963  0.152229 -384.931507 -384.922920 -384.921976 -384.965315  30.099 -1706.188813 -1716.798108 -1726.874648 -1587.019834
13182    gdb_13183                  CC(C=O)C1COC1       3.21241    1.474080    1.092150   3.0392   68.09 -0.2490 -0.0294  0.2196  1081.3313  0.152018 -384.925699 -384.916917 -384.915972 -384.960619  30.087 -1702.544241 -1713.031172 -1723.107084 -1584.073052
13183    gdb_13184                  CC(C=O)N1CCC1       3.77923    1.375050    1.073650   2.8290   72.96 -0.2265 -0.0227  0.2039  1115.0659  0.164148 -365.045520 -365.036861 -365.035917 -365.079293  30.899 -1765.462059 -1776.914725 -1787.584261 -1639.533552
13184    gdb_13185                  CN(C=O)C1CCC1       4.91334    1.143420    1.095180   3.8062   73.86 -0.2376  0.0322  0.2698  1146.2501  0.165855 -365.077413 -365.068929 -365.067985 -365.111268  30.453 -1785.475203 -1797.037684 -1807.707219 -1659.598153
13185    gdb_13186                  CN(C=O)C1COC1       3.81478    1.382700    1.202010   3.7115   65.48 -0.2455  0.0177  0.2632  1031.6902  0.141800 -400.989299 -400.980858 -400.979913 -401.023814  28.729 -1593.849642 -1603.661373 -1613.144289 -1481.501686
13186    gdb_13187                  OC(C=O)C1CCC1       4.34004    1.286620    1.190040   2.1533   68.74 -0.2702 -0.0369  0.2334  1058.8457  0.153057 -384.938512 -384.930385 -384.929441 -384.971494  29.810 -1710.584514 -1721.482463 -1731.559002 -1590.897212
13187    gdb_13188                  OC(C=O)C1CCO1       4.52174    1.337030    1.096390   2.3235   61.49 -0.2556 -0.0394  0.2162  1048.0805  0.129197 -420.859593 -420.851568 -420.850624 -420.892879  28.203 -1524.728898 -1533.913120 -1542.803668 -1418.347298
13188    gdb_13189                  OC(C=O)C1COC1       4.46545    1.310670    1.230220   2.9139   61.11 -0.2481 -0.0472  0.2009   998.0601  0.129278 -420.854294 -420.846351 -420.845407 -420.887415  27.982 -1521.403728 -1530.639406 -1539.529953 -1414.918588
13189    gdb_13190                  CCC(=O)C1CCC1       5.07842    1.105820    1.025980   2.4912   75.87 -0.2379 -0.0087  0.2292  1234.7418  0.176311 -349.021794 -349.012888 -349.011944 -349.056509  31.819 -1899.177951 -1911.364804 -1922.627335 -1767.463185
13190    gdb_13191                  CCC(=O)C1CCO1       4.31246    1.299270    1.087370   1.6079   68.00 -0.2335 -0.0143  0.2192  1125.3178  0.152104 -384.941483 -384.932709 -384.931765 -384.976519  30.260 -1712.448843 -1722.940794 -1733.017333 -1594.050445
13191    gdb_13192                  CCC(=O)C1COC1       5.03568    1.152870    1.053330   3.2819   68.11 -0.2500 -0.0192  0.2308  1163.4731  0.152397 -384.937846 -384.929092 -384.928148 -384.972702  30.028 -1710.166593 -1720.671094 -1730.747633 -1591.655243
13192    gdb_13193                  CCC(=O)N1CCC1       4.86022    1.239680    1.019420   3.8042   73.74 -0.2319  0.0365  0.2685  1181.5862  0.164996 -365.086439 -365.077345 -365.076400 -365.122247  30.921 -1791.139099 -1802.318800 -1812.987708 -1666.487574
13193    gdb_13194                  CNC(=O)C1CCC1       5.42064    1.099240    1.074280   3.3261   73.83 -0.2411  0.0310  0.2722  1193.1282  0.166055 -365.088732 -365.079944 -365.079000 -365.123250  31.060 -1792.577977 -1803.949696 -1814.619231 -1667.116965
13194    gdb_13195                  CNC(=O)C1CCO1       3.99939    1.427760    1.177380   2.7284   65.44 -0.2346  0.0320  0.2666  1047.4786  0.142486 -401.012502 -401.004074 -401.003130 -401.046404  29.073 -1608.409733 -1618.229622 -1627.713165 -1495.677114
13195    gdb_13196                  CNC(=O)C1COC1       5.70690    1.111740    1.082330   4.5614   66.09 -0.2444  0.0197  0.2641  1138.6430  0.142237 -401.004964 -400.996343 -400.995399 -401.039789  29.270 -1603.679571 -1613.378350 -1622.861893 -1491.526142
13196    gdb_13197                  CNC(=O)N1CCC1       4.91880    1.309910    1.072680   3.6967   70.46 -0.2304  0.0617  0.2922  1118.7262  0.154601 -381.142593 -381.133843 -381.132898 -381.176596  30.200 -1677.772068 -1688.278452 -1698.354364 -1558.365263
13197    gdb_13198                  COC(=O)C1CCC1       5.51474    1.126580    1.103630   1.5135   69.33 -0.2658  0.0112  0.2770  1153.8445  0.153738 -384.965763 -384.957274 -384.956330 -385.000290  29.619 -1727.684762 -1738.355552 -1748.432092 -1608.966961
13198    gdb_13199                  COC(=O)C1CCN1       4.86785    1.326240    1.185250   2.0661   64.76 -0.2289  0.0085  0.2374  1049.7891  0.142522 -401.005377 -400.997042 -400.996098 -401.039099  28.784 -1603.938732 -1613.816979 -1623.300522 -1491.093161
13199    gdb_13200                  COC(=O)C1CCO1       5.20301    1.280880    1.170200   1.2326   61.60 -0.2481 -0.0043  0.2439  1053.8820  0.129663 -420.881447 -420.873073 -420.872129 -420.916176  27.987 -1538.442480 -1547.407701 -1556.298249 -1432.966375
13200    gdb_13201                  COC(=O)C1COC1       5.79082    1.142420    1.114410   2.9118   61.64 -0.2511 -0.0006  0.2505  1097.9906  0.129904 -420.881548 -420.873224 -420.872280 -420.916358  27.825 -1538.505858 -1547.502455 -1556.393002 -1433.080581
13201    gdb_13202                  COC(=O)N1CCC1       5.01230    1.345130    1.095360   2.6004   66.69 -0.2369  0.0540  0.2908  1084.9144  0.142317 -401.022915 -401.014374 -401.013429 -401.056890  28.799 -1614.943985 -1624.692965 -1634.175881 -1502.257174
13202    gdb_13203                C1CC(C1)C(=O)CO       5.42926    1.083280    1.040930   3.0694   69.07 -0.2622 -0.0280  0.2342  1176.7722  0.153300 -384.945606 -384.937300 -384.936356 -384.979530  29.931 -1715.036063 -1725.821687 -1735.898227 -1595.939875
13203    gdb_13204                  OCC(=O)C1CCO1       4.23775    1.337210    1.138710   3.4037   61.09 -0.2550 -0.0327  0.2223  1043.9925  0.129096 -420.864344 -420.856177 -420.855233 -420.898294  28.414 -1527.710194 -1536.805309 -1545.695857 -1421.745259
13204    gdb_13205                C1C(CO1)C(=O)CO       5.64768    1.100300    1.055770   2.4270   61.51 -0.2599 -0.0399  0.2199  1118.5507  0.129345 -420.860719 -420.852544 -420.851599 -420.895033  28.196 -1525.435473 -1534.525569 -1543.415489 -1419.698952
13205    gdb_13206                C1CN(C1)C(=O)CO       5.08398    1.245870    1.026490   4.9528   66.57 -0.2465  0.0217  0.2681  1119.7877  0.142183 -401.010644 -401.002265 -401.001320 -401.044717  28.931 -1607.243822 -1617.094458 -1626.577374 -1494.618506
13206    gdb_13207                   CC(CO)C1CCC1       3.99811    1.150920    0.954500   1.3481   78.40 -0.2620  0.0789  0.3409  1270.6587  0.199848 -350.194708 -350.185397 -350.184453 -350.228709  34.345 -2007.340423 -2021.050239 -2033.498763 -1861.806653
13207    gdb_13208                   CC(CO)C1CCO1       3.92829    1.237730    1.015980   0.9109   71.17 -0.2431  0.0749  0.3180  1185.0496  0.176170 -386.118679 -386.109544 -386.108600 -386.152798  32.618 -1823.298308 -1835.340833 -1846.603365 -1690.953522
13208    gdb_13209                   CC(CO)C1COC1       4.04695    1.164150    0.971130   2.4066   70.73 -0.2430  0.0703  0.3133  1212.7029  0.176167 -386.112512 -386.103386 -386.102442 -386.146673  32.485 -1819.428460 -1831.476633 -1842.739164 -1687.110030
13209    gdb_13210                   CCC(C)C1CCC1       3.82102    1.151390    0.950200   0.0547   85.54 -0.2807  0.0859  0.3666  1330.4716  0.223345 -314.272852 -314.263352 -314.262408 -314.307036  35.570 -2192.709719 -2208.078669 -2221.713185 -2034.175845
13210    gdb_13211                   CCC(C)C1CCO1       4.37876    1.151230    1.084690   1.5114   78.13 -0.2404  0.0808  0.3212  1220.7388  0.199601 -350.195149 -350.185799 -350.184854 -350.229703  33.803 -2007.617154 -2021.302498 -2033.750394 -1862.430397
13211    gdb_13212                   CCC(C)C1COC1       3.86273    1.165520    0.967420   1.9730   77.76 -0.2413  0.0724  0.3136  1271.4548  0.199653 -350.190919 -350.181587 -350.180642 -350.225293  33.730 -2004.962791 -2018.659430 -2031.107326 -1859.663082
13212    gdb_13213                   CCC(O)C1CCC1       4.13742    1.144570    0.959700   1.4584   78.51 -0.2555  0.0717  0.3271  1286.8683  0.199718 -350.199929 -350.190618 -350.189674 -350.234026  34.417 -2010.616647 -2024.326464 -2036.774987 -1865.143118
13213    gdb_13214                   CCC(O)C1CCO1       4.77016    1.177450    1.132120   1.5970   71.22 -0.2524  0.0718  0.3242  1156.1208  0.176641 -386.126949 -386.118164 -386.117220 -386.160565  32.083 -1828.487807 -1840.749961 -1852.012492 -1695.827385
13214    gdb_13215                   CCC(O)C1COC1       4.11329    1.176110    0.996410   2.5498   70.85 -0.2439  0.0628  0.3066  1214.8596  0.176070 -386.117752 -386.108628 -386.107684 -386.152176  32.506 -1822.716607 -1834.766035 -1846.028567 -1690.563212
13215    gdb_13216                   COC(C)C1CCC1       3.40197    1.351670    1.153170   1.1270   78.84 -0.2485  0.0823  0.3308  1162.3822  0.199476 -350.190122 -350.180833 -350.179889 -350.224311  33.901 -2004.462666 -2018.186288 -2030.634812 -1859.046868
13216    gdb_13217                   COC(C)C1CCO1       3.91014    1.314410    1.067560   1.3934   71.57 -0.2418  0.0809  0.3227  1157.3487  0.175469 -386.112665 -386.103446 -386.102501 -386.147271  32.321 -1819.524469 -1831.514283 -1842.776187 -1687.485280
13217    gdb_13218                   COC(C)C1COC1       3.36594    1.416640    1.194860   3.0106   71.17 -0.2356  0.0723  0.3079  1094.5941  0.175731 -386.107432 -386.098317 -386.097372 -386.141781  32.069 -1816.240714 -1828.295790 -1839.557694 -1684.040256
13218    gdb_13219                   OCC(O)C1CCC1       4.38635    1.140380    0.960450   2.4644   71.13 -0.2536  0.0610  0.3146  1228.1488  0.177003 -386.123220 -386.114479 -386.113535 -386.156778  32.468 -1826.147826 -1838.437590 -1849.700122 -1693.451008
13219    gdb_13220                   OCC(O)C1CCO1       4.93395    1.182190    1.145180   3.1287   63.72 -0.2521  0.0620  0.3141  1093.0241  0.153902 -422.049902 -422.041663 -422.040719 -422.082963  30.140 -1643.806889 -1654.633929 -1664.710468 -1523.913137
13220    gdb_13221                   OCC(O)C1COC1       2.95990    1.549850    1.083340   1.9357   63.35 -0.2421  0.0495  0.2916  1073.2837  0.152768 -422.037475 -422.028625 -422.027681 -422.071577  31.236 -1636.008834 -1646.452467 -1656.529006 -1516.768319
13221    gdb_13222                   C#CC#CC1CCC1       8.96346    0.798700    0.769760   1.4054   89.06 -0.2373 -0.0116  0.2257  1455.1814  0.129800 -309.407303 -309.399269 -309.398325 -309.440049  29.656 -1650.940411 -1660.120868 -1669.011415 -1544.988026
13222    gdb_13223                   C#CC#CC1CCO1       8.49097    0.838060    0.815370   1.9441   80.71 -0.2457 -0.0289  0.2168  1363.0101  0.105787 -345.323308 -345.315398 -345.314454 -345.356539  27.880 -1461.899560 -1469.380094 -1477.084650 -1369.366455
13223    gdb_13224                   C#CC#CC1COC1       9.11724    0.803720    0.781040   1.0106   80.38 -0.2475 -0.0220  0.2255  1394.4086  0.105986 -345.322957 -345.315098 -345.314154 -345.355860  27.803 -1461.679304 -1469.191842 -1476.896397 -1368.940376
13224    gdb_13225                 C1CC(C1)C#CC#N       8.91265    0.798740    0.769960   5.6214   81.50 -0.2777 -0.0385  0.2392  1422.5490  0.119768 -325.508438 -325.500815 -325.499871 -325.541061  27.265 -1565.799362 -1574.348545 -1582.646096 -1466.147168
13225    gdb_13226                   N#CC#CC1CCO1       8.35556    0.840450    0.818860   5.2698   72.97 -0.2769 -0.0560  0.2209  1328.0556  0.095699 -361.422527 -361.415026 -361.414082 -361.455545  25.558 -1375.556204 -1382.404210 -1389.515769 -1289.266814
13226    gdb_13227                 C1C(CO1)C#CC#N       9.04507    0.804170    0.781850   3.9142   73.07 -0.2738 -0.0498  0.2240  1361.7297  0.095850 -361.422661 -361.415190 -361.414246 -361.455462  25.493 -1375.640290 -1382.507121 -1389.618680 -1289.214730
13227    gdb_13228                   C#CCN=C1CCO1       6.25488    1.026210    0.997280   2.8210   70.49 -0.2480  0.0200  0.2681  1184.7978  0.117692 -362.615068 -362.607097 -362.606153 -362.648918  28.158 -1496.034794 -1504.364976 -1512.662528 -1396.896530
13228    gdb_13229                   C1COC1=NCC#N       6.36974    1.029860    0.998320   5.9315   65.39 -0.2754  0.0018  0.2772  1154.8982  0.107505 -378.723414 -378.715835 -378.714891 -378.757358  25.995 -1415.418713 -1423.105698 -1430.810254 -1322.716808
13229    gdb_13230                    C#CCCC1CCC1       7.20782    0.825810    0.783240   0.8621   81.58 -0.2561  0.0593  0.3154  1471.1136  0.176320 -311.829970 -311.821212 -311.820268 -311.863805  32.375 -1915.482518 -1927.762869 -1939.025400 -1783.471567
13230    gdb_13231                    C#CCCC1CCO1       7.00997    0.881620    0.840950   2.0055   74.31 -0.2471  0.0596  0.3067  1365.5079  0.152562 -347.753732 -347.745147 -347.744203 -347.787775  30.626 -1731.309254 -1741.920431 -1751.996970 -1612.543763
13231    gdb_13232                    C#CCCC1COC1       7.08670    0.836900    0.804220   1.4375   73.66 -0.2469  0.0512  0.2980  1401.6251  0.152529 -347.747399 -347.738748 -347.737804 -347.781835  30.521 -1727.335239 -1737.905001 -1747.981540 -1608.816359
13232    gdb_13233                    C#CCNC1COC1       4.18121    1.285950    1.033650   1.7228   69.21 -0.2341  0.0362  0.2703  1109.4354  0.141475 -363.785061 -363.776731 -363.775786 -363.818627  29.842 -1602.364312 -1612.246324 -1621.729240 -1489.676873
13233    gdb_13234                    C#CCOC1CCC1       7.55781    0.899580    0.852980   1.2876   75.15 -0.2505  0.0353  0.2858  1351.9333  0.152182 -347.744829 -347.736349 -347.735405 -347.778520  30.755 -1725.722541 -1736.399607 -1746.476146 -1606.736167
13234    gdb_13235                    C#CCOC1COC1       7.58427    0.904710    0.867280   2.0085   67.50 -0.2512  0.0252  0.2764  1294.4459  0.128289 -383.659954 -383.651610 -383.650666 -383.693924  28.951 -1536.129482 -1545.114156 -1554.004703 -1430.433121
13235    gdb_13236                  C1CC(C1)CCC#N       7.24507    0.825870    0.783090   4.2743   76.47 -0.3024  0.0388  0.3412  1439.0683  0.166210 -327.939055 -327.930689 -327.929745 -327.972689  30.211 -1835.330166 -1846.967320 -1857.636856 -1709.570459
13236    gdb_13237                    N#CCCC1CCO1       6.97318    0.887780    0.846790   4.8033   69.23 -0.2608  0.0394  0.3002  1327.5358  0.142447 -363.862769 -363.854582 -363.853638 -363.896613  28.457 -1651.126781 -1661.098527 -1670.582070 -1538.613790
13237    gdb_13238                  C1C(CO1)CCC#N       7.13533    0.837050    0.803910   3.1554   68.67 -0.2575  0.0302  0.2878  1370.1827  0.142363 -363.855538 -363.847265 -363.846321 -363.889840  28.386 -1646.589264 -1656.507043 -1665.990587 -1534.363671
13238    gdb_13239                  C1CN(C1)CCC#N       7.85745    0.862190    0.817020   4.3861   73.76 -0.2307  0.0379  0.2686  1372.6394  0.154568 -343.975082 -343.966873 -343.965928 -344.008522  29.156 -1709.333261 -1720.179754 -1730.255666 -1589.829192
13239    gdb_13240                  C1CC(C1)NCC#N       7.52827    0.860120    0.815600   4.3222   73.43 -0.2411  0.0243  0.2654  1380.3558  0.154808 -343.974262 -343.966042 -343.965097 -344.007761  29.578 -1708.818704 -1719.658294 -1729.734206 -1589.351658
13240    gdb_13241                  C1C(CO1)NCC#N       7.66120    0.861440    0.824560   2.8345   65.79 -0.2534  0.0150  0.2684  1325.8219  0.130880 -379.889879 -379.881776 -379.880832 -379.923702  27.810 -1519.534379 -1528.669655 -1537.560202 -1413.385584
13241    gdb_13242                  C1CC(C1)OCC#N       4.30865    1.299020    1.052150   3.1552   68.62 -0.2759  0.0126  0.2885  1101.9704  0.142171 -363.852255 -363.844254 -363.843309 -363.885606  28.625 -1644.529152 -1654.617614 -1664.100530 -1531.706798
13242    gdb_13243                  C1C(CO1)OCC#N       7.62487    0.905580    0.867660   3.6301   62.50 -0.2633  0.0018  0.2651  1264.3768  0.117966 -399.764940 -399.756950 -399.756006 -399.798797  26.910 -1453.404970 -1461.722602 -1470.020154 -1354.015075
13243    gdb_13244                 C1CC(C1)C#CC=O       7.35031    0.794600    0.759410   4.0298   78.45 -0.2615 -0.0573  0.2042  1465.7659  0.129760 -346.573231 -346.564952 -346.564007 -346.608273  28.320 -1618.385872 -1627.411961 -1636.301881 -1513.618224
13244    gdb_13245                   O=CC#CC1CCO1       7.86118    0.815100    0.782000   3.2922   70.40 -0.2677 -0.0655  0.2022  1394.0217  0.105728 -382.489299 -382.481199 -382.480255 -382.523690  26.619 -1429.384553 -1436.745234 -1444.449789 -1337.323335
13245    gdb_13246                 C1C(CO1)C#CC=O       7.81128    0.794500    0.759560   2.7387   70.05 -0.2656 -0.0664  0.1992  1413.3940  0.105774 -382.488379 -382.480223 -382.479278 -382.523618  26.579 -1428.807245 -1436.132785 -1443.836713 -1337.278155
13246    gdb_13247                   C1COC1=NCC=O       7.81218    0.902340    0.843400   4.8560   65.78 -0.2423 -0.0181  0.2242  1304.7437  0.117236 -399.797464 -399.789420 -399.788476 -399.831686  27.170 -1473.814073 -1482.097819 -1490.395371 -1374.653218
13247    gdb_13248                    N=COCC1CCO1       5.19854    1.138060    0.988210   4.6383   66.94 -0.2485  0.0298  0.2783  1170.1818  0.142044 -400.970405 -400.962192 -400.961248 -401.004341  28.362 -1581.993487 -1591.948290 -1601.431833 -1469.282203
13248    gdb_13249                    N=COCC1COC1       7.08106    0.891730    0.843880   2.9089   67.25 -0.2531  0.0167  0.2699  1333.2851  0.141812 -400.965041 -400.956570 -400.955626 -401.000242  28.294 -1578.627529 -1588.420434 -1597.903978 -1466.710044
13249    gdb_13250                  C1CC(C1)CCC=O       7.26479    0.779030    0.741610   2.8629   76.88 -0.2470 -0.0181  0.2288  1522.5524  0.176288 -349.007642 -348.998889 -348.997945 -349.042204  31.103 -1890.297444 -1902.580305 -1913.842837 -1758.486668
13250    gdb_13251                    O=CCCC1CCO1       7.18396    0.831140    0.793610   3.6246   69.73 -0.2469 -0.0177  0.2291  1412.6730  0.152520 -384.931555 -384.922988 -384.922044 -384.966235  29.361 -1706.218934 -1716.840779 -1726.917318 -1587.597142
13251    gdb_13252                  C1C(CO1)CCC=O       7.36828    0.787100    0.755490   1.0309   69.07 -0.2519 -0.0255  0.2264  1454.1293  0.152481 -384.924761 -384.916105 -384.915160 -384.959980  29.268 -1701.955638 -1712.521634 -1722.597546 -1583.672074
13252    gdb_13253                  C1C(CO1)NCC=O       7.88734    0.799340    0.759490   1.2446   65.83 -0.2430 -0.0314  0.2116  1428.3298  0.140999 -400.962919 -400.954443 -400.953499 -400.997468  28.808 -1577.295955 -1587.085723 -1596.569266 -1464.969334
13253    gdb_13254                  C1CC(C1)OCC=O       7.76866    0.839960    0.792980   2.8920   69.54 -0.2559 -0.0271  0.2288  1413.8217  0.151791 -384.926029 -384.917438 -384.916494 -384.960635  29.770 -1702.751319 -1713.358104 -1723.434643 -1584.083092
13254    gdb_13255                  C1C(CO1)OCC=O       7.99679    0.841040    0.801140   1.5903   62.04 -0.2572 -0.0350  0.2222  1357.8410  0.127840 -420.840763 -420.832281 -420.831337 -420.875752  28.006 -1512.912904 -1521.810354 -1530.700901 -1407.599951
13255    gdb_13256                  C1CC(C1)CNC=O       5.84780    0.939170    0.870440   3.7049   73.61 -0.2490  0.0335  0.2825  1334.1701  0.166339 -365.080096 -365.071625 -365.070681 -365.114713  30.203 -1787.158810 -1798.729448 -1809.398984 -1661.759921
13256    gdb_13257                    O=CNCC1CCO1       6.59551    0.982060    0.901260   3.5740   66.61 -0.2472  0.0315  0.2787  1254.3238  0.142694 -401.004887 -400.996667 -400.995723 -401.039248  28.316 -1603.631252 -1613.581663 -1623.065206 -1491.186660
13257    gdb_13258                  C1C(CO1)CNC=O       5.34026    1.046760    0.995120   2.5825   65.09 -0.2496  0.0229  0.2725  1176.3815  0.142456 -400.997281 -400.988914 -400.987970 -401.031927  28.484 -1598.858419 -1608.716585 -1618.200129 -1486.592666
13258    gdb_13259                  C1CC(C1)COC=O       5.60760    0.974760    0.880680   4.1459   69.60 -0.2758  0.0106  0.2863  1294.0729  0.153562 -384.951718 -384.943457 -384.942513 -384.985804  29.053 -1718.871398 -1729.685260 -1739.761800 -1599.876866
13259    gdb_13260                    O=COCC1CCO1       5.21043    1.143410    0.997560   5.5784   62.19 -0.2606  0.0130  0.2736  1139.8647  0.129770 -420.873984 -420.865941 -420.864996 -420.907815  27.359 -1533.759380 -1542.932307 -1551.822227 -1427.719772
13260    gdb_13261                  C1C(CO1)COC=O       5.77964    0.986910    0.909380   3.1088   62.20 -0.2607  0.0016  0.2624  1226.1598  0.129698 -420.868170 -420.860046 -420.859102 -420.902607  27.218 -1530.111043 -1539.233141 -1548.123689 -1424.451705
13261    gdb_13262                    CC#CCC1CCC1       5.82645    0.855110    0.779060   0.1819   84.10 -0.2389  0.0620  0.3009  1511.8672  0.176301 -311.841017 -311.831754 -311.830809 -311.876964  32.475 -1922.414610 -1934.378069 -1945.639973 -1791.728958
13262    gdb_13263                    CC#CCC1CCO1       6.29305    0.879680    0.808220   1.4707   77.24 -0.2346  0.0572  0.2918  1442.5426  0.152384 -347.762785 -347.753675 -347.752731 -347.798963  30.781 -1736.990093 -1747.271828 -1757.348367 -1619.564333
13263    gdb_13264                    CC#CCC1COC1       6.21036    0.861880    0.794440   1.9817   76.23 -0.2431  0.0533  0.2963  1444.7582  0.152545 -347.758846 -347.749695 -347.748751 -347.795425  30.597 -1734.518335 -1744.774342 -1754.850881 -1617.344207
13264    gdb_13265                    CN=COC1CCC1       7.96752    0.837600    0.799460   2.8186   77.62 -0.2429  0.0296  0.2725  1475.3603  0.164591 -365.048488 -365.039808 -365.038864 -365.082852  30.797 -1767.324505 -1778.763994 -1789.433530 -1641.766857
13265    gdb_13266                    CN=COC1COC1       8.76821    0.824590    0.794010   2.7444   69.93 -0.2538  0.0202  0.2740  1435.4256  0.140623 -400.962947 -400.954383 -400.953438 -400.997817  29.065 -1577.313525 -1587.048072 -1596.530988 -1465.188334
13266    gdb_13267                    CCC#CC1CCC1       7.25497    0.746850    0.726090   0.0526   86.12 -0.2360  0.0568  0.2928  1647.8823  0.176911 -311.841123 -311.832046 -311.831102 -311.877229  32.272 -1922.481126 -1934.561301 -1945.823833 -1791.895248
13267    gdb_13268                    CCC#CC1CCO1       7.18743    0.779650    0.759470   1.7964   78.52 -0.2417  0.0299  0.2717  1556.9676  0.152884 -347.759181 -347.750214 -347.749270 -347.796155  30.563 -1734.728550 -1745.100019 -1755.176558 -1617.802288
13268    gdb_13269                    CCC#CC1COC1       7.56852    0.747200    0.732580   1.9930   77.88 -0.2461  0.0462  0.2923  1587.5270  0.153091 -347.758078 -347.749176 -347.748232 -347.793529  30.490 -1734.036408 -1744.448665 -1754.525204 -1616.154450
13269    gdb_13270                  C1CC(C1)C#CCO       7.74345    0.733670    0.714790   1.3679   78.98 -0.2380  0.0354  0.2734  1598.7288  0.153214 -347.755779 -347.746899 -347.745955 -347.790930  31.037 -1732.593765 -1743.019827 -1753.096366 -1614.523554
13270    gdb_13271                    OCC#CC1CCO1       5.82749    0.822230    0.797830   2.7948   70.69 -0.2511  0.0169  0.2681  1438.5381  0.129481 -383.676129 -383.667442 -383.666498 -383.711724  29.224 -1546.279440 -1555.048878 -1563.939426 -1441.602781
13271    gdb_13272                  C1C(CO1)C#CCO       8.04149    0.735930    0.721210   2.0760   70.74 -0.2493  0.0251  0.2744  1536.3691  0.129322 -383.672493 -383.663749 -383.662805 -383.708058  29.261 -1543.997817 -1552.731487 -1561.622035 -1439.302333
13272    gdb_13273                    COC=NC1CCC1       6.39694    0.901050    0.838490   2.8059   76.78 -0.2412  0.0242  0.2654  1406.8995  0.164764 -365.042941 -365.034152 -365.033207 -365.077291  30.859 -1763.843713 -1775.214803 -1785.883711 -1638.277279
13273    gdb_13274                    COC=NC1COC1       8.90097    0.800090    0.775850   4.4854   70.70 -0.2404  0.0107  0.2511  1459.3330  0.140861 -400.962049 -400.953381 -400.952436 -400.996739  29.036 -1576.750022 -1586.419308 -1595.902224 -1464.511880
13274    gdb_13275                    CCCN=C1CCO1       6.75521    0.876230    0.820420   2.0815   76.24 -0.2463  0.0315  0.2778  1449.0692  0.165077 -365.063694 -365.054912 -365.053968 -365.098430  30.774 -1776.866407 -1788.241890 -1798.911426 -1651.542192
13275    gdb_13276                    C1COC1=NCCO       6.62116    0.959950    0.870750   4.2048   68.93 -0.2450  0.0183  0.2632  1302.6271  0.142311 -400.988172 -400.979990 -400.979046 -401.022024  28.885 -1593.142440 -1603.116695 -1612.600239 -1480.378445
13276    gdb_13277                     CCCCC1CCC1       6.37542    0.742910    0.699410   0.0798   86.40 -0.2818  0.0892  0.3710  1717.8541  0.223724 -314.273144 -314.263639 -314.262695 -314.308025  34.874 -2192.892951 -2208.258764 -2221.893280 -2034.796451
13277    gdb_13278                     CCCCC1CCO1       6.31991    0.789160    0.743710   1.5844   79.35 -0.2404  0.0889  0.3293  1606.7569  0.199924 -350.197065 -350.187723 -350.186778 -350.232157  33.157 -2008.819461 -2022.509825 -2034.957721 -1863.970304
13278    gdb_13279                     CCCCC1COC1       6.53155    0.747880    0.710250   1.9953   78.61 -0.2412  0.0793  0.3205  1649.2123  0.199955 -350.191272 -350.181874 -350.180929 -350.226740  33.035 -2005.184302 -2018.839525 -2031.287421 -1860.571088
13279    gdb_13280                     CCCOC1CCC1       6.92592    0.806070    0.760320   0.8798   79.88 -0.2426  0.0887  0.3313  1581.7276  0.199697 -350.194922 -350.185662 -350.184718 -350.229684  33.357 -2007.474710 -2021.216529 -2033.665053 -1862.418474
13280    gdb_13281                     CCCOC1COC1       7.18181    0.806000    0.766520   2.2666   72.29 -0.2456  0.0727  0.3184  1524.7425  0.175808 -386.110764 -386.101633 -386.100689 -386.145822  31.579 -1818.331574 -1830.376610 -1841.639141 -1686.576020
13281    gdb_13282                     CCOCC1CCC1       6.37694    0.827970    0.770940   0.8245   80.12 -0.2482  0.0915  0.3397  1556.4729  0.199703 -350.191558 -350.182261 -350.181317 -350.226488  33.222 -2005.363769 -2019.082371 -2031.530895 -1860.412955
13282    gdb_13283                     CCOCC1CCO1       6.66481    0.850250    0.799400   1.3983   72.37 -0.2445  0.0775  0.3220  1476.0829  0.175936 -386.113203 -386.104060 -386.103116 -386.148356  31.514 -1819.862069 -1831.899574 -1843.162105 -1688.166127
13283    gdb_13284                     CCOCC1COC1       6.37199    0.851160    0.801920   2.1166   72.38 -0.2433  0.0841  0.3274  1466.9776  0.176101 -386.109508 -386.100407 -386.099462 -386.144605  31.317 -1817.543423 -1829.607284 -1840.869188 -1685.812341
13284    gdb_13285                     COCCC1CCC1       6.83147    0.774490    0.729360   1.0208   79.84 -0.2496  0.0877  0.3373  1612.2349  0.199995 -350.185942 -350.176683 -350.175739 -350.220669  33.076 -2001.839679 -2015.582126 -2028.030649 -1856.761480
13285    gdb_13286                     COCCC1CCO1       6.76294    0.824290    0.776640   1.1303   72.70 -0.2447  0.0844  0.3291  1504.0228  0.176132 -386.109613 -386.100488 -386.099544 -386.144614  31.399 -1817.609311 -1829.658112 -1840.920643 -1685.817989
13286    gdb_13287                     COCCC1COC1       7.04245    0.777820    0.738450   2.1389   72.11 -0.2440  0.0763  0.3204  1548.4527  0.176155 -386.103750 -386.094591 -386.093647 -386.138986  31.271 -1813.930226 -1825.957691 -1837.220223 -1682.286368
13287    gdb_13288                   C1CC(C1)CCCO       6.60216    0.741100    0.697650   1.3099   79.14 -0.2614  0.0811  0.3425  1646.3477  0.200290 -350.193210 -350.183908 -350.182964 -350.227954  33.615 -2006.400414 -2020.115878 -2032.564402 -1861.332884
13288    gdb_13289                     OCCCC1CCO1       6.57151    0.785730    0.741560   2.6328   72.08 -0.2419  0.0811  0.3230  1538.2788  0.176441 -386.116827 -386.107671 -386.106727 -386.151829  31.912 -1822.136161 -1834.165509 -1845.428040 -1690.345466
13289    gdb_13290                   C1C(CO1)CCCO       6.75565    0.746330    0.709250   2.4633   71.39 -0.2423  0.0754  0.3177  1576.9998  0.176497 -386.111209 -386.102000 -386.101056 -386.146619  31.776 -1818.610816 -1830.606905 -1841.869437 -1687.076144
13290    gdb_13291                   C1CC(C1)OCCO       5.10901    0.942030    0.940560   2.1709   72.26 -0.2555  0.0809  0.3364  1328.6442  0.176842 -386.117916 -386.109191 -386.108247 -386.152268  31.608 -1822.819519 -1835.119323 -1846.381854 -1690.620943
13291    gdb_13292                   C1C(CO1)OCCO       5.01928    0.972790    0.952340   2.3186   64.79 -0.2530  0.0648  0.3178  1263.4975  0.152906 -422.033176 -422.024564 -422.023620 -422.067871  29.848 -1633.311173 -1643.904153 -1653.980692 -1514.442771
13292    gdb_13293                   C#CCC1=CCCC1       4.71568    1.219180    1.081460   0.6115   79.51 -0.2338  0.0238  0.2576  1131.5943  0.153884 -310.653750 -310.645716 -310.644771 -310.686525  30.026 -1805.245502 -1816.203064 -1826.278976 -1685.940353
13293    gdb_13294                   C#CCC1=CCOC1       5.06100    1.223970    1.091410   1.6535   72.53 -0.2311  0.0126  0.2437  1084.8638  0.129574 -346.569533 -346.561602 -346.560658 -346.602566  28.458 -1616.065343 -1625.309806 -1634.200353 -1510.037030
13294    gdb_13295                   C#CCC1=NCCO1       5.17699    1.304280    1.163730   1.4750   67.50 -0.2475  0.0184  0.2659  1031.5186  0.118860 -362.645184 -362.637455 -362.636511 -362.678196  27.293 -1514.932855 -1523.414894 -1531.712446 -1415.268738
13295    gdb_13296                 C1CC=C(C1)CC#N       4.78371    1.220580    1.083970   3.9780   74.48 -0.2501  0.0057  0.2557  1104.9030  0.143654 -326.762547 -326.754873 -326.753929 -326.795211  27.915 -1724.912427 -1735.206712 -1744.690256 -1611.914999
13296    gdb_13297                 C1C=C(CO1)CC#N       5.14946    1.221130    1.092510   3.9810   67.61 -0.2447 -0.0062  0.2386  1059.9353  0.119278 -362.676941 -362.669367 -362.668423 -362.709863  26.383 -1534.860659 -1543.439962 -1551.737513 -1435.140066
13297    gdb_13298                 C1COC(=N1)CC#N       5.27030    1.310590    1.164780   4.0242   62.66 -0.2631 -0.0011  0.2620  1004.7287  0.108616 -378.752093 -378.744748 -378.743804 -378.784892  25.211 -1433.415044 -1441.248866 -1448.953422 -1339.994641
13298    gdb_13299                   C#CCC1CC=CC1       4.92013    1.278340    1.124960   0.6754   78.04 -0.2377  0.0272  0.2650  1078.1791  0.153974 -310.649979 -310.642164 -310.641220 -310.682343  29.742 -1802.879165 -1813.974152 -1824.050691 -1683.316110
13299    gdb_13300                   C#CCC1CN=CO1       5.83890    1.280910    1.119800   1.3319   66.71 -0.2507  0.0198  0.2704  1026.2411  0.118975 -362.641750 -362.634262 -362.633318 -362.674273  26.989 -1512.777989 -1521.411258 -1529.708810 -1412.807021
13300    gdb_13301                   N#CCC1CC=CC1       4.91926    1.288380    1.135870   4.0279   72.91 -0.2514  0.0148  0.2662  1047.2244  0.143821 -326.758998 -326.751571 -326.750627 -326.791169  27.593 -1722.685397 -1733.134677 -1742.618221 -1609.378607
13301    gdb_13302                   N#CCC1CN=CO1       5.83436    1.293530    1.132520   3.0099   61.76 -0.2677  0.0058  0.2735   994.1340  0.108718 -378.748832 -378.741723 -378.740778 -378.781166  24.895 -1431.368737 -1439.350651 -1447.054579 -1337.656543
13302    gdb_13303                   C1C=CCN1CC#N       5.76742    1.271070    1.086030   4.2813   70.45 -0.2254  0.0095  0.2348  1048.8541  0.131435 -342.787564 -342.780124 -342.779180 -342.819813  26.913 -1592.006648 -1601.558590 -1610.449138 -1485.126178
13303    gdb_13304                   C#CCC1CCC=C1       5.45470    1.191420    1.026190   0.8005   79.23 -0.2379  0.0252  0.2631  1145.0066  0.153908 -310.650382 -310.642456 -310.641512 -310.682983  29.864 -1803.132051 -1814.157384 -1824.233924 -1683.717716
13304    gdb_13305                   C#CCC1COC=N1       6.03525    1.226400    1.076130   1.7980   67.19 -0.2498  0.0173  0.2671  1054.1950  0.119034 -362.639192 -362.631668 -362.630724 -362.671761  27.020 -1511.172821 -1519.783500 -1528.081051 -1411.230718
13305    gdb_13306                   C#CCC1OCC=C1       5.64257    1.270600    1.099480   2.1115   72.46 -0.2339  0.0098  0.2437  1060.7092  0.129488 -346.569494 -346.561738 -346.560794 -346.602121  28.419 -1616.040870 -1625.395147 -1634.285695 -1509.757789
13306    gdb_13307                   N#CCC1CCC=C1       5.49563    1.195750    1.030050   4.2023   74.02 -0.2524  0.0118  0.2643  1116.0598  0.143737 -326.759269 -326.751717 -326.750773 -326.791727  27.727 -1722.855452 -1733.226294 -1742.709837 -1609.728757
13307    gdb_13308                   N#CCC1COC=N1       6.05903    1.234840    1.083760   4.9281   62.15 -0.2683  0.0026  0.2709  1023.6104  0.108842 -378.746973 -378.739827 -378.738883 -378.779384  24.888 -1430.202198 -1438.160894 -1445.865450 -1336.538322
13308    gdb_13309                   N#CCC1OCC=C1       5.66015    1.281060    1.108220   5.5125   67.34 -0.2525 -0.0044  0.2481  1029.7533  0.119341 -362.678078 -362.670716 -362.669772 -362.710501  26.269 -1535.574136 -1544.286471 -1552.584023 -1435.540417
13309    gdb_13310                    C#CCC1CCCC1       4.92291    1.147340    0.986130   0.7600   80.03 -0.2573  0.0563  0.3136  1210.5709  0.177669 -311.857355 -311.848869 -311.847925 -311.891229  31.495 -1932.666852 -1945.117885 -1956.380417 -1800.680374
13310    gdb_13311                    C#CCC1CCCO1       5.35793    1.191860    1.038400   2.1939   73.78 -0.2409  0.0571  0.2980  1141.7706  0.153550 -347.779207 -347.770983 -347.770039 -347.812993  29.924 -1747.295045 -1758.132753 -1768.209293 -1628.368285
13311    gdb_13312                    C#CCC1CCOC1       5.20623    1.173210    1.006140   1.5390   72.89 -0.2490  0.0491  0.2981  1151.7781  0.154031 -347.775476 -347.767305 -347.766361 -347.809010  29.704 -1744.953809 -1755.824775 -1765.901315 -1625.868916
13312    gdb_13313                    C#CCC1COCO1       5.76328    1.200170    1.059890   1.3286   66.12 -0.2538  0.0502  0.3040  1084.5598  0.129966 -383.700328 -383.692463 -383.691519 -383.733518  28.071 -1561.464530 -1570.749781 -1579.640328 -1455.278712
13313    gdb_13314                    C#CCC1OCCO1       5.72332    1.232050    1.073710   1.6738   66.62 -0.2509  0.0545  0.3054  1081.3415  0.129736 -383.704648 -383.696666 -383.695722 -383.738439  28.194 -1564.175369 -1573.387201 -1582.277749 -1458.366684
13314    gdb_13315                  C1CCC(C1)CC#N       4.96967    1.149690    0.989110   4.0935   75.00 -0.3137  0.0365  0.3502  1181.7776  0.167548 -327.966580 -327.958482 -327.957538 -328.000202  29.347 -1852.602351 -1864.407678 -1875.077213 -1726.835115
13315    gdb_13316                    N#CCC1CCCO1       5.33623    1.209120    1.041610   5.3288   68.59 -0.2671  0.0345  0.3016  1110.5300  0.143647 -363.887570 -363.879753 -363.878809 -363.921573  27.678 -1666.689632 -1676.893556 -1686.377099 -1554.276415
13316    gdb_13317                    N#CCC1CCOC1       4.94252    1.247940    1.114440   4.3445   67.87 -0.2653  0.0294  0.2947  1063.9083  0.144039 -363.884357 -363.876721 -363.875777 -363.917159  27.421 -1664.673445 -1674.990948 -1684.474492 -1551.506590
13317    gdb_13318                    N#CCC1COCO1       5.16961    1.298030    1.149660   4.4508   61.25 -0.2745  0.0309  0.3053  1008.3247  0.119817 -399.808727 -399.801288 -399.800344 -399.841472  25.920 -1480.881707 -1489.545096 -1497.842648 -1380.794021
13318    gdb_13319                  C1COC(O1)CC#N       5.74719    1.244480    1.087570   4.9396   61.70 -0.2719  0.0326  0.3045  1046.0600  0.119485 -399.812439 -399.804843 -399.803898 -399.846203  26.126 -1483.211020 -1491.775891 -1500.072815 -1383.762767
13319    gdb_13320                  C1CCN(C1)CC#N       4.69747    1.299120    1.169390   4.4213   71.26 -0.2353  0.0224  0.2577  1052.6775  0.155972 -343.992694 -343.984870 -343.983926 -344.025665  28.373 -1720.384949 -1731.473034 -1741.549573 -1600.586579
13320    gdb_13321                 C1CC=C(C1)CC=O       4.77739    1.169540    1.037220   2.5843   75.36 -0.2345 -0.0267  0.2078  1152.8587  0.153715 -347.833039 -347.824911 -347.823967 -347.867153  28.847 -1781.075110 -1791.973059 -1802.049598 -1662.354172
13321    gdb_13322                 C1C=C(CO1)CC=O       5.27730    1.141990    1.022950   2.8419   68.43 -0.2367 -0.0347  0.2021  1123.6124  0.129403 -383.748521 -383.740536 -383.739592 -383.782619  27.292 -1591.706071 -1600.916021 -1609.806569 -1486.090032
13322    gdb_13323                 C1COC(=N1)CC=O       6.22519    1.145880    0.999440   3.8264   62.99 -0.2514 -0.0226  0.2287  1118.9433  0.118567 -399.825597 -399.817796 -399.816852 -399.859527  26.251 -1491.467784 -1499.904015 -1508.201566 -1392.123696
13323    gdb_13324                 C1CC=C(C1)NC=O       4.98189    1.344780    1.083700   3.0311   74.82 -0.2122 -0.0004  0.2118  1069.8486  0.143977 -363.909009 -363.901389 -363.900445 -363.941609  27.836 -1680.142797 -1690.470340 -1699.953884 -1566.849185
13324    gdb_13325                 C1C=C(CO1)NC=O       5.38357    1.331190    1.081760   2.8706   65.97 -0.2218 -0.0100  0.2118  1031.7507  0.119555 -399.824043 -399.816572 -399.815628 -399.856465  26.365 -1490.492635 -1499.135944 -1507.433495 -1390.202264
13325    gdb_13326                   O=CNC1=NCCN1       5.22426    1.477710    1.175770   0.5971   65.40 -0.2141 -0.0129  0.2012   974.0122  0.121920 -396.027483 -396.020400 -396.019456 -396.059060  25.821 -1457.277956 -1466.164111 -1474.461662 -1356.097150
13326    gdb_13327                 C1COC(=N1)NC=O       5.60063    1.384870    1.125970   4.3468   61.34 -0.2419 -0.0097  0.2322   998.1693  0.108597 -415.896829 -415.889449 -415.888505 -415.929692  25.179 -1387.562334 -1395.373566 -1403.078121 -1293.926068
13327    gdb_13328                   O=COC1=NCCC1       6.58815    1.164580    1.011030   3.9943   64.05 -0.2687 -0.0238  0.2449  1108.0742  0.119379 -399.843646 -399.836108 -399.835164 -399.876635  25.999 -1502.793694 -1511.394960 -1519.692511 -1402.859120
13328    gdb_13329                   N=COC1CN=CO1       5.99853    1.268630    1.159920   3.3451   60.36 -0.2714  0.0063  0.2777  1003.0871  0.108115 -415.867947 -415.860812 -415.859868 -415.900357  24.820 -1369.438619 -1377.403590 -1385.108146 -1275.518092
13329    gdb_13330                   O=CCC1CC=CC1       5.24975    1.146830    0.995340   2.6667   73.30 -0.2437 -0.0200  0.2237  1156.8468  0.153697 -347.827313 -347.819386 -347.818441 -347.860752  28.637 -1777.481993 -1788.506072 -1798.581984 -1658.337487
13330    gdb_13331                   O=CCC1CN=CO1       6.16520    1.158140    1.034550   1.1066   62.01 -0.2532 -0.0311  0.2222  1078.6451  0.118880 -399.819369 -399.811821 -399.810877 -399.852785  25.863 -1487.559658 -1496.154648 -1504.452200 -1387.893031
13331    gdb_13332                   C1C=CCN1CC=O       6.03843    1.139670    1.002910   2.9532   70.68 -0.2154 -0.0235  0.1920  1133.5756  0.141452 -363.859907 -363.852065 -363.851120 -363.893034  27.912 -1649.330850 -1659.519087 -1669.002003 -1536.367935
13332    gdb_13333                   O=CNC1CC=CC1       5.20531    1.238620    1.151380   3.6774   71.00 -0.2482  0.0152  0.2634  1055.9274  0.143605 -363.901718 -363.894115 -363.893171 -363.934893  27.740 -1675.567629 -1685.905840 -1695.389383 -1562.634834
13333    gdb_13334                   O=COC1CC=CC1       5.48340    1.176000    1.083570   4.0733   67.50 -0.2541  0.0106  0.2647  1085.8444  0.130548 -383.774945 -383.767444 -383.766500 -383.808174  26.727 -1608.287369 -1617.801033 -1626.691581 -1502.126024
13334    gdb_13335                   O=COC1CN=CO1       6.17437    1.244920    1.141190   3.2112   55.65 -0.2780 -0.0112  0.2669   990.4515  0.095820 -435.769694 -435.762732 -435.761788 -435.801962  23.854 -1320.054915 -1327.239893 -1334.351453 -1232.782846
13335    gdb_13336                   N=COC1CCC=C1       6.37325    1.105340    0.995640   3.6174   73.48 -0.2498  0.0089  0.2587  1168.5363  0.142923 -363.871158 -363.863410 -363.862465 -363.904694  27.783 -1656.390954 -1666.638176 -1676.121092 -1543.684690
13336    gdb_13337                   N=COC1OCC=C1       5.83211    1.250800    1.133290   3.3004   65.70 -0.2619 -0.0034  0.2585  1041.0192  0.119064 -399.797946 -399.790574 -399.789629 -399.830556  26.078 -1474.116532 -1482.821965 -1491.118889 -1373.944133
13337    gdb_13338                   O=CCC1CCC=C1       5.26222    1.138180    0.991820   2.8973   74.31 -0.2440 -0.0207  0.2232  1170.1995  0.153706 -347.827409 -347.819450 -347.818506 -347.860885  28.679 -1777.542234 -1788.546232 -1798.622772 -1658.420946
13338    gdb_13339                   O=CCC1COC=N1       6.31256    1.121230    1.001030   3.0284   62.18 -0.2464 -0.0234  0.2230  1102.2926  0.119044 -399.818026 -399.810438 -399.809494 -399.851586  25.832 -1486.716913 -1495.286804 -1503.584355 -1387.140647
13339    gdb_13340                   O=CCC1OCC=C1       5.95959    1.154300    1.020700   3.8466   67.55 -0.2388 -0.0188  0.2200  1111.3416  0.129523 -383.748174 -383.740397 -383.739453 -383.781572  27.210 -1591.488326 -1600.828797 -1609.719345 -1485.433030
13340    gdb_13341                   O=CNC1CCC=C1       5.40359    1.174760    1.083860   3.7352   72.22 -0.2405  0.0115  0.2519  1105.4831  0.143786 -363.902526 -363.894877 -363.893932 -363.935518  27.801 -1676.074656 -1686.384002 -1695.866918 -1563.027028
13341    gdb_13342                   O=COC1CCC=C1       5.69561    1.145510    1.051350   4.3064   68.59 -0.2608 -0.0023  0.2585  1111.4411  0.130740 -383.775062 -383.767503 -383.766559 -383.808283  26.757 -1608.360788 -1617.838056 -1626.728604 -1502.194423
13342    gdb_13343                   O=COC1OCC=C1       5.99453    1.227840    1.115540   4.5909   61.10 -0.2658 -0.0103  0.2554  1028.2959  0.106812 -419.700837 -419.693650 -419.692706 -419.733267  25.105 -1425.450699 -1433.383668 -1441.088224 -1331.902913
13343    gdb_13344                    N=COC1CCCO1       5.05236    1.257690    1.153140   2.9104   66.36 -0.2637  0.0244  0.2882  1067.3615  0.143383 -401.009791 -401.001972 -401.001028 -401.043338  27.498 -1606.708557 -1616.910598 -1626.394141 -1493.753172
13344    gdb_13345                    N=COC1CCOC1       4.99382    1.193640    1.112220   3.1913   66.85 -0.2551  0.0174  0.2725  1093.1432  0.142827 -400.995963 -400.988039 -400.987095 -401.029988  27.626 -1598.031362 -1608.167515 -1617.651059 -1485.375926
13345    gdb_13346                  C1CCC(C1)CC=O       4.96140    1.075560    0.942080   2.8247   75.31 -0.2466 -0.0177  0.2288  1247.1155  0.177499 -349.034938 -349.026412 -349.025468 -349.069676  30.293 -1907.425930 -1919.851235 -1931.113767 -1775.725596
13346    gdb_13347                    O=CCC1CCCO1       5.62131    1.081260    0.956990   3.6656   68.71 -0.2440 -0.0184  0.2256  1202.8698  0.153601 -384.958029 -384.949646 -384.948702 -384.993854  28.707 -1722.831607 -1733.568914 -1743.645453 -1604.928314
13347    gdb_13348                    O=CCC1CCOC1       5.24981    1.088570    0.956310   3.0372   68.35 -0.2495 -0.0256  0.2238  1193.1387  0.153582 -384.952872 -384.944557 -384.943613 -384.987558  28.633 -1719.595543 -1730.375520 -1740.452060 -1600.977517
13348    gdb_13349                    O=CCC1COCO1       6.11509    1.087990    0.974540   2.4204   61.57 -0.2518 -0.0252  0.2266  1143.5164  0.129827 -420.878894 -420.870913 -420.869968 -420.913276  26.970 -1536.840450 -1546.052282 -1554.942202 -1431.146599
13349    gdb_13350                  C1COC(O1)CC=O       5.64932    1.160670    1.022980   3.7102   61.93 -0.2510 -0.0216  0.2294  1114.5898  0.129513 -420.882252 -420.874234 -420.873289 -420.916540  27.064 -1538.947625 -1548.136239 -1557.026159 -1433.194788
13350    gdb_13351                  C1CCC(C1)NC=O       4.68583    1.138230    1.068200   3.7131   72.88 -0.2468  0.0351  0.2818  1162.8387  0.167556 -365.109132 -365.100891 -365.099947 -365.143675  29.454 -1805.379161 -1817.094127 -1827.763662 -1679.933837
13351    gdb_13352                    O=CNC1CCOC1       5.02440    1.223370    1.146340   2.6414   65.67 -0.2470  0.0305  0.2775  1060.5036  0.143852 -401.027604 -401.019836 -401.018892 -401.061140  27.514 -1617.886374 -1628.120419 -1637.603962 -1504.924087
13352    gdb_13353                  C1CCC(C1)OC=O       4.86872    1.153940    1.077740   4.0933   69.21 -0.2737  0.0124  0.2861  1134.4655  0.154664 -384.983098 -384.975160 -384.974216 -385.017209  28.242 -1738.562630 -1749.579178 -1759.655718 -1619.583786
13353    gdb_13354                    O=COC1CCCO1       5.24850    1.224380    1.123050   4.2577   61.70 -0.2721  0.0065  0.2786  1061.4745  0.131053 -420.912314 -420.904649 -420.903705 -420.945846  26.561 -1557.811800 -1567.221925 -1576.112473 -1451.584567
13354    gdb_13355                    O=COC1CCOC1       5.48004    1.130570    1.052380   3.2946   62.31 -0.2631  0.0038  0.2670  1104.8052  0.130715 -420.899640 -420.891955 -420.891011 -420.933430  26.591 -1549.858751 -1559.256326 -1568.146874 -1443.793415
13355    gdb_13356                   CC#CC1=CCCC1       6.90876    0.940180    0.847400   0.2720   88.59 -0.2113 -0.0047  0.2067  1384.6579  0.154007 -310.672406 -310.663850 -310.662906 -310.707267  30.103 -1816.952310 -1827.582312 -1837.658851 -1698.956145
13356    gdb_13357                   CC#CC1=CCOC1       7.57813    0.942730    0.851830   2.0639   81.31 -0.2202 -0.0160  0.2042  1333.9813  0.129669 -346.588478 -346.580025 -346.579080 -346.623749  28.560 -1627.953501 -1636.870404 -1645.760324 -1523.329553
13357    gdb_13358                   CC#CC1=NCCO1       7.71003    0.999830    0.899990   1.1069   75.32 -0.2360 -0.0186  0.2174  1275.4020  0.118753 -362.655752 -362.647501 -362.646557 -362.691356  27.366 -1521.564370 -1529.718850 -1538.016401 -1423.526757
13358    gdb_13359                   CC#CC1CC=CC1       6.20222    0.989500    0.900190   0.1660   82.15 -0.2386  0.0262  0.2648  1313.8684  0.153856 -310.661044 -310.652580 -310.651636 -310.696057  30.020 -1809.822552 -1820.510286 -1830.586825 -1691.921769
13359    gdb_13360                   CC#CC1CN=CO1       5.83455    1.070850    1.002120   2.1772   70.44 -0.2492  0.0192  0.2683  1182.9453  0.118868 -362.649753 -362.641670 -362.640726 -362.684799  27.196 -1517.799944 -1526.059845 -1534.357396 -1419.412180
13360    gdb_13361                   CC#CC1CCC=C1       6.00780    0.992120    0.908720   0.1381   82.70 -0.2344  0.0245  0.2589  1316.8466  0.153886 -310.660167 -310.651679 -310.650735 -310.695101  30.033 -1809.272227 -1819.944900 -1830.021439 -1691.321870
13361    gdb_13362                   CC#CC1COC=N1       5.89995    1.055970    0.985510   1.7162   70.20 -0.2501  0.0178  0.2678  1194.8126  0.118995 -362.647647 -362.639537 -362.638593 -362.682486  27.184 -1516.478410 -1524.721368 -1533.018920 -1417.960752
13362    gdb_13363                   CC#CC1OCC=C1       5.45277    1.076530    1.007780   1.5758   75.36 -0.2394  0.0131  0.2525  1206.3184  0.129568 -346.576269 -346.567978 -346.567033 -346.611104  28.493 -1620.292244 -1629.310803 -1638.200723 -1515.394702
13363    gdb_13364                    CC#CC1CCCC1       5.98822    0.935970    0.850510   0.0959   84.18 -0.2364  0.0654  0.3019  1409.7052  0.177704 -311.868619 -311.859524 -311.858580 -311.905064  31.641 -1939.735113 -1951.803994 -1963.066525 -1809.361961
13364    gdb_13365                    CC#CC1CCCO1       4.23500    1.132140    1.103220   1.7284   75.79 -0.2415  0.0489  0.2904  1186.2095  0.153791 -347.787061 -347.778326 -347.777382 -347.822827  29.903 -1752.223501 -1762.740552 -1772.817091 -1634.539208
13365    gdb_13366                    CC#CC1CCOC1       6.26686    0.948310    0.869110   1.6291   76.83 -0.2397  0.0566  0.2963  1346.3923  0.153939 -347.787150 -347.778331 -347.777387 -347.823644  29.910 -1752.279349 -1762.743690 -1772.820229 -1635.051883
13366    gdb_13367                    CC#CC1COCO1       5.76743    1.025570    0.960160   1.8891   69.30 -0.2488  0.0339  0.2827  1234.1154  0.130101 -383.708900 -383.700530 -383.699586 -383.743951  28.164 -1566.843537 -1575.811896 -1584.702443 -1461.825514
13367    gdb_13368                    CC#CC1OCCO1       4.45378    1.170440    1.140880   1.9363   68.21 -0.2484  0.0418  0.2901  1124.6410  0.129940 -383.708654 -383.700163 -383.699218 -383.744640  28.144 -1566.689170 -1575.581600 -1584.471520 -1462.257867
13368    gdb_13369                   CCN=C1CN=CN1       6.94330    1.108070    0.972880   3.0793   73.38 -0.2256 -0.0052  0.2204  1193.4503  0.142773 -360.067288 -360.059133 -360.058189 -360.100736  28.975 -1618.589184 -1628.580383 -1638.063926 -1505.467510
13369    gdb_13370                   CCN=C1OCC=C1       6.66770    1.142470    0.993470   2.9615   76.45 -0.2324 -0.0269  0.2055  1185.9559  0.142321 -363.886310 -363.878435 -363.877491 -363.921073  28.250 -1665.898971 -1676.066499 -1685.550042 -1553.962660
13370    gdb_13371                    CCN=C1CCCO1       5.90655    1.100610    0.967410   2.8855   75.38 -0.2406  0.0317  0.2724  1252.6849  0.166158 -365.090107 -365.081764 -365.080820 -365.124296  29.975 -1793.440802 -1805.091762 -1815.761297 -1667.773340
13371    gdb_13372                    CCN=C1COCO1       6.15624    1.113580    0.992470   1.3228   68.07 -0.2527  0.0220  0.2747  1190.9532  0.142344 -401.008313 -401.000207 -400.999263 -401.042000  28.276 -1605.781098 -1615.803045 -1625.286588 -1492.913564
13372    gdb_13373                    CCCC1=CCCC1       5.32924    0.974910    0.891430   0.2240   85.35 -0.2232  0.0356  0.2588  1397.1073  0.201198 -313.098183 -313.089323 -313.088379 -313.132213  32.619 -2083.445969 -2097.439420 -2109.887943 -1938.186421
13373    gdb_13374                    CCCC1=CCOC1       5.79320    0.976140    0.893670   1.8537   78.38 -0.2241  0.0243  0.2483  1348.6709  0.176976 -349.015023 -349.006290 -349.005345 -349.049192  31.051 -1894.929088 -1907.224499 -1918.486403 -1762.871701
13374    gdb_13375                    CCCC1=NCCO1       6.21728    1.033790    0.911340   1.0818   73.08 -0.2392  0.0338  0.2730  1306.6293  0.165978 -365.093940 -365.085313 -365.084368 -365.128526  30.001 -1795.846044 -1807.318791 -1817.987699 -1670.427703
13375    gdb_13376                    CCOC1=NCCC1       6.06455    1.107970    0.967960   0.8798   73.95 -0.2412  0.0402  0.2814  1246.4270  0.166460 -365.092821 -365.084513 -365.083569 -365.126176  29.895 -1795.143862 -1806.816784 -1817.486320 -1668.953057
13376    gdb_13377                    CCOC1=NCCN1       6.38787    1.135400    0.992320   1.5521   70.18 -0.2124  0.0641  0.2765  1204.4301  0.155491 -381.143066 -381.134922 -381.133978 -381.176261  29.182 -1678.068880 -1688.955534 -1699.032073 -1558.155048
13377    gdb_13378                    COCC1=CCCC1       5.83990    1.036600    0.908000   1.1095   78.56 -0.2242  0.0362  0.2604  1318.4256  0.177191 -349.010266 -349.001625 -349.000680 -349.044042  30.879 -1891.944028 -1904.297170 -1915.559074 -1759.640030
13378    gdb_13379                    COCC1=CCOC1       6.36613    1.034980    0.910560   2.2094   71.54 -0.2261  0.0244  0.2504  1269.1213  0.152870 -384.926466 -384.917925 -384.916981 -384.960465  29.337 -1703.025541 -1713.663701 -1723.740240 -1583.976416
13379    gdb_13380                    COCC1=NCCO1       6.15422    1.121930    1.005940   0.9589   66.93 -0.2434  0.0182  0.2616  1187.3222  0.142415 -400.999453 -400.991192 -400.990247 -401.033287  28.086 -1600.221369 -1610.146051 -1619.628967 -1487.446079
13380    gdb_13381                  C1CC=C(C1)CCO       5.46911    0.974440    0.892980   1.3664   77.75 -0.2267  0.0317  0.2584  1329.9322  0.177803 -349.018235 -349.009577 -349.008633 -349.052144  31.355 -1896.944647 -1909.287121 -1920.549653 -1764.724108
13381    gdb_13382                  C1C=C(CO1)CCO       5.97424    0.974900    0.893650   1.5954   70.88 -0.2269  0.0204  0.2473  1282.5661  0.153493 -384.934981 -384.926429 -384.925485 -384.969136  29.797 -1708.368780 -1719.000037 -1729.076577 -1589.417546
13382    gdb_13383                  C1COC(=N1)CCO       6.40596    1.038600    0.913980   1.2233   65.68 -0.2416  0.0306  0.2722  1237.5436  0.142608 -401.014065 -401.005673 -401.004729 -401.048245  28.734 -1609.390530 -1619.233009 -1628.716552 -1496.832358
13383    gdb_13384                    CCCC1CC=CC1       5.53708    0.987900    0.883170   0.1523   83.34 -0.2333  0.0315  0.2648  1374.3732  0.201066 -313.092791 -313.084102 -313.083158 -313.126483  32.447 -2080.062441 -2094.163195 -2106.611719 -1934.590794
13384    gdb_13385                    CCCC1CN=CO1       5.49952    1.070340    0.977290   1.8693   71.77 -0.2453  0.0262  0.2715  1240.4698  0.166488 -365.087734 -365.079496 -365.078552 -365.121224  29.554 -1791.951723 -1803.668571 -1814.338107 -1665.845632
13385    gdb_13386                    CCOC1CC=CC1       5.72890    1.082750    0.964610   0.8869   77.02 -0.2371  0.0277  0.2647  1256.9452  0.177026 -349.013268 -349.004802 -349.003858 -349.047023  30.901 -1893.827810 -1906.290766 -1917.553297 -1761.510634
13386    gdb_13387                    CCOC1CN=CO1       5.47310    1.194590    1.097910   2.3203   65.45 -0.2565  0.0229  0.2794  1115.3633  0.142540 -401.014859 -401.006963 -401.006018 -401.047980  27.937 -1609.888772 -1620.042495 -1629.525411 -1496.666068
13387    gdb_13388                    COCC1CC=CC1       4.74900    1.152390    1.051650   0.8889   76.62 -0.2331  0.0317  0.2648  1193.6255  0.177553 -349.006924 -348.998554 -348.997609 -349.040337  30.522 -1889.846892 -1902.370090 -1913.631994 -1757.315109
13388    gdb_13389                    COCC1CN=CO1       5.63806    1.147690    1.039260   2.1748   64.89 -0.2482  0.0237  0.2719  1139.8806  0.142644 -400.998887 -400.990842 -400.989898 -401.032416  27.814 -1599.866198 -1609.926423 -1619.409966 -1486.899518
13389    gdb_13390                    OCCC1CC=CC1       5.71427    0.987230    0.882070   1.3192   76.10 -0.2354  0.0295  0.2649  1309.7737  0.177715 -349.012732 -349.004280 -349.003335 -349.046174  31.159 -1893.491465 -1905.963206 -1917.225110 -1760.977879
13390    gdb_13391                    OCCC1CN=CO1       5.71394    1.069770    0.974220   2.2886   64.58 -0.2480  0.0240  0.2720  1179.2053  0.143008 -401.007410 -400.999362 -400.998418 -401.040793  28.320 -1605.214458 -1615.272799 -1624.756343 -1492.156161
13391    gdb_13392                    CCCC1CCC=C1       5.52849    0.976730    0.879800   0.1431   84.42 -0.2336  0.0293  0.2628  1391.9968  0.201133 -313.092717 -313.083972 -313.083027 -313.126532  32.490 -2080.016005 -2094.081619 -2106.529515 -1934.621542
13392    gdb_13393                    CCCC1COC=N1       5.64281    1.040110    0.948300   1.3759   72.25 -0.2465  0.0231  0.2696  1264.3111  0.166546 -365.085284 -365.077007 -365.076063 -365.118862  29.558 -1790.414326 -1802.106702 -1812.776237 -1664.363456
13393    gdb_13394                    CCCC1OCC=C1       5.35492    1.067330    0.964610   1.3755   77.58 -0.2294  0.0187  0.2481  1274.0221  0.176952 -349.014953 -349.006448 -349.005504 -349.048603  30.941 -1894.885162 -1907.323646 -1918.586177 -1762.502099
13394    gdb_13395                    CCOC1CCC=C1       5.68078    1.070760    0.962550   0.9043   78.08 -0.2411  0.0224  0.2635  1272.6290  0.177173 -349.013005 -349.004504 -349.003560 -349.046810  30.896 -1893.662775 -1906.103768 -1917.366300 -1761.376975
13395    gdb_13396                    CCOC1OCC=C1       5.31667    1.184350    1.078640   0.8080   70.59 -0.2512  0.0106  0.2618  1151.0107  0.153333 -384.942053 -384.933911 -384.932967 -384.975371  29.197 -1712.806523 -1723.695059 -1733.771599 -1593.330065
13396    gdb_13397                    COCC1CCC=C1       5.68958    1.057740    0.942570   0.9959   77.84 -0.2344  0.0295  0.2640  1278.9402  0.177497 -349.007053 -348.998595 -348.997651 -349.040576  30.628 -1889.927841 -1902.395817 -1913.658349 -1757.465084
13397    gdb_13398                    COCC1COC=N1       5.42053    1.203300    1.090180   1.1952   64.90 -0.2420  0.0197  0.2617  1094.4371  0.142929 -400.996156 -400.988121 -400.987177 -401.029771  27.758 -1598.152471 -1608.218971 -1617.702514 -1485.239757
13398    gdb_13399                    COCC1OCC=C1       5.73058    1.116300    1.002250   1.1721   70.76 -0.2324  0.0175  0.2498  1194.4932  0.153279 -384.926783 -384.918527 -384.917583 -384.960245  29.136 -1703.224461 -1714.041461 -1724.118001 -1583.838364
13399    gdb_13400                    OCCC1CCC=C1       5.71222    0.975250    0.878070   1.3171   77.05 -0.2362  0.0268  0.2631  1327.7143  0.177739 -349.012517 -349.003994 -349.003050 -349.046137  31.211 -1893.356550 -1905.783739 -1917.046270 -1760.954661
13400    gdb_13401                    OCCC1COC=N1       5.84004    1.030960    0.940470   1.7098   64.72 -0.2498  0.0180  0.2678  1206.6723  0.143231 -401.005453 -400.997408 -400.996464 -401.038873  28.296 -1603.986423 -1614.046647 -1623.530190 -1490.951344
13401    gdb_13402                    OCCC1OCC=C1       5.54483    1.068000    0.962900   0.9950   70.17 -0.2326  0.0169  0.2495  1211.3775  0.153498 -384.934958 -384.926641 -384.925697 -384.968487  29.710 -1708.354347 -1719.133069 -1729.209609 -1589.010293
13402    gdb_13403                     CCCC1CCCC1       5.20171    0.937390    0.841030   0.0794   85.35 -0.2977  0.0832  0.3809  1470.3482  0.224911 -314.299918 -314.290574 -314.289629 -314.335839  34.064 -2209.693877 -2225.160719 -2238.794607 -2052.249987
13403    gdb_13404                     CCCC1CCCO1       5.36447    1.000870    0.900720   1.4664   78.96 -0.2374  0.0872  0.3246  1371.0478  0.201001 -350.224637 -350.215667 -350.214723 -350.259248  32.460 -2026.121139 -2040.044937 -2052.493460 -1880.970150
13404    gdb_13405                     CCCC1CCOC1       5.51502    0.950780    0.855950   1.7353   78.32 -0.2375  0.0823  0.3198  1407.4229  0.200971 -350.219236 -350.210139 -350.209195 -350.254258  32.426 -2022.731963 -2036.576067 -2049.024590 -1877.838880
13405    gdb_13406                     CCCC1COCO1       5.59744    1.009200    0.920020   1.2906   71.25 -0.2516  0.0881  0.3397  1309.0472  0.177385 -386.146406 -386.137751 -386.136807 -386.180680  30.657 -1840.697250 -1853.040980 -1864.303511 -1708.449728
13406    gdb_13407                     CCCC1OCCO1       5.73030    1.031540    0.925660   1.0283   71.97 -0.2524  0.0911  0.3435  1308.9181  0.177132 -386.150315 -386.141541 -386.140597 -386.184922  30.774 -1843.150183 -1855.419239 -1866.681770 -1711.111621
13407    gdb_13408                     CCOC1CCCC1       4.21227    1.142450    1.071490   0.8984   78.74 -0.2425  0.0841  0.3267  1241.0349  0.201055 -350.220958 -350.212099 -350.211155 -350.255589  32.383 -2023.812534 -2037.805985 -2050.254508 -1878.674095
13408    gdb_13409                     CCOC1CCCO1       4.71089    1.176190    1.088910   0.5775   71.63 -0.2575  0.0894  0.3469  1184.8960  0.177681 -386.153895 -386.145370 -386.144426 -386.188044  30.567 -1845.396665 -1857.821971 -1869.084502 -1713.070705
13409    gdb_13410                     CCOC1CCOC1       4.46010    1.151340    1.083550   1.7659   71.85 -0.2421  0.0846  0.3267  1190.5423  0.177122 -386.139264 -386.130633 -386.129688 -386.173501  30.730 -1836.215581 -1848.574371 -1859.836275 -1703.944841
13410    gdb_13411                     COCC1CCCC1       5.29782    1.013660    0.901200   0.8959   78.97 -0.2498  0.0858  0.3356  1353.4377  0.201259 -350.213891 -350.204926 -350.203982 -350.248842  32.210 -2019.377928 -2033.304863 -2045.753386 -1874.440292
13411    gdb_13412                     COCC1CCCO1       5.04969    1.097600    1.001970   1.2517   71.79 -0.2440  0.0838  0.3278  1234.9048  0.177496 -386.136409 -386.127808 -386.126863 -386.170437  30.572 -1834.424043 -1846.801658 -1858.063562 -1702.022154
13412    gdb_13413                     COCC1CCOC1       4.83138    1.113830    1.021700   1.6772   71.68 -0.2479  0.0839  0.3318  1218.0548  0.177909 -386.133303 -386.124802 -386.123858 -386.167114  30.289 -1832.475000 -1844.915366 -1856.177897 -1699.936941
13413    gdb_13414                     COCC1COCO1       5.26886    1.125120    1.033380   0.8372   64.61 -0.2567  0.0849  0.3416  1172.4240  0.153790 -422.059112 -422.050794 -422.049849 -422.092818  28.804 -1649.586247 -1660.363714 -1670.439626 -1530.097238
13414    gdb_13415                     COCC1OCCO1       3.62441    1.481100    1.435290   1.4451   64.09 -0.2490  0.0804  0.3294   981.1595  0.153688 -422.059341 -422.050941 -422.049996 -422.093166  28.792 -1649.729946 -1660.455957 -1670.531869 -1530.315611
13415    gdb_13416                   C1CCC(C1)CCO       5.33911    0.938040    0.842260   1.3794   78.06 -0.2609  0.0803  0.3412  1400.8451  0.201616 -350.219910 -350.210874 -350.209930 -350.254709  32.760 -2023.154904 -2037.037286 -2049.485810 -1878.121887
13416    gdb_13417                     OCCC1CCCO1       5.52440    1.000720    0.893920   1.3663   71.42 -0.2493  0.0795  0.3288  1310.1675  0.177834 -386.144456 -386.135705 -386.134760 -386.179000  31.102 -1839.473608 -1851.757096 -1863.019000 -1707.395513
13417    gdb_13418                     OCCC1CCOC1       5.68656    0.949450    0.854030   1.3584   71.09 -0.2398  0.0756  0.3154  1341.6045  0.177566 -386.139147 -386.130259 -386.129315 -386.174101  31.150 -1836.142162 -1848.339682 -1859.602214 -1704.321347
13418    gdb_13419                     OCCC1COCO1       5.80711    1.008120    0.917100   0.8498   64.06 -0.2546  0.0786  0.3332  1245.6233  0.153960 -422.066371 -422.057918 -422.056974 -422.100548  29.405 -1654.141334 -1664.834088 -1674.910627 -1534.947882
13419    gdb_13420                   C1COC(O1)CCO       5.91732    1.031300    0.922300   2.1975   64.64 -0.2540  0.0796  0.3336  1245.7858  0.153754 -422.069610 -422.061073 -422.060129 -422.103904  29.503 -1656.173836 -1666.813879 -1676.890418 -1537.053803
13420    gdb_13421                  CC#CC1C(C)C1C       3.16698    1.189470    1.086270   0.2271   84.96 -0.2227  0.0568  0.2795  1238.4522  0.174815 -311.844639 -311.834626 -311.833682 -311.881319  34.837 -1924.687447 -1936.180275 -1947.442806 -1794.461759
13421    gdb_13422                  CC#CC1C(C)C1O       3.35545    1.223410    1.134310   1.5562   77.72 -0.2342  0.0451  0.2793  1165.4139  0.151188 -347.769011 -347.759327 -347.758383 -347.804367  33.517 -1740.896964 -1750.818508 -1760.895048 -1622.955392
13422    gdb_13423                  CC#CC1C(C)N1C       3.38424    1.201150    1.108650   1.6528   81.71 -0.2125  0.0435  0.2560  1199.5028  0.162864 -327.876211 -327.866358 -327.865414 -327.912354  33.968 -1795.894990 -1806.599039 -1817.268574 -1671.709704
13423    gdb_13424                  CC#CC1C(O)C1O       3.61787    1.221030    1.166370   2.0181   70.53 -0.2263  0.0413  0.2676  1111.2394  0.128238 -383.691571 -383.682641 -383.681696 -383.726052  31.497 -1555.969434 -1564.586387 -1573.476307 -1450.593730
13424    gdb_13425                  CC1C(C)C1CC#C       3.48825    1.272120    1.105540   0.8191   80.63 -0.2536  0.0590  0.3125  1160.7445  0.174985 -311.826973 -311.817517 -311.816572 -311.861125  34.703 -1913.601873 -1925.444223 -1936.706127 -1781.789843
13425    gdb_13426                  CC1C(C)C1CC#N       3.48614    1.284610    1.115870   4.1660   75.57 -0.2791  0.0396  0.3188  1129.0615  0.164831 -327.936291 -327.927234 -327.926290 -327.970262  32.548 -1833.595731 -1844.799276 -1855.468812 -1708.047495
13426    gdb_13427                  CC1C(C)N1CC#C       3.61043    1.351360    1.167320   1.6725   77.55 -0.2197  0.0504  0.2701  1099.7331  0.162767 -327.858949 -327.849607 -327.848663 -327.892963  33.967 -1785.062930 -1796.087635 -1806.757171 -1659.541677
13427    gdb_13428                  CC1C(C)N1CC#N       3.61114    1.355770    1.170140   4.7296   72.53 -0.2392  0.0297  0.2689  1074.5636  0.152587 -343.967029 -343.958091 -343.957147 -344.000879  31.829 -1704.279931 -1714.668970 -1724.745510 -1585.033141
13428    gdb_13429                  CC1C(CC#C)N1C       3.76741    1.299530    1.144130   1.4723   77.44 -0.2171  0.0535  0.2707  1114.1976  0.162806 -327.858995 -327.849590 -327.848646 -327.893215  33.951 -1785.091795 -1796.076968 -1806.746503 -1659.699809
13429    gdb_13430                  CC1C(CC#N)N1C       3.75372    1.314180    1.156210   4.4303   72.42 -0.2315  0.0334  0.2649  1082.6346  0.152527 -343.967308 -343.958266 -343.957322 -344.001506  31.856 -1704.455006 -1714.778784 -1724.855324 -1585.426589
13430    gdb_13431                  CC1C(O)C1CC#C       3.77125    1.389570    1.234410   1.1813   73.38 -0.2523  0.0510  0.3033  1042.5418  0.151796 -347.752981 -347.744078 -347.743134 -347.786392  32.977 -1730.837994 -1741.249624 -1751.326163 -1611.675918
13431    gdb_13432                  CC1C(O)C1CC#N       3.82602    1.247040    1.113880   5.4660   68.79 -0.2666  0.0442  0.3107  1098.6239  0.141195 -363.860645 -363.851879 -363.850934 -363.894469  31.205 -1649.793952 -1659.402370 -1668.885286 -1537.268411
13432    gdb_13433                  OC1C(O)C1CC#C       3.72318    1.498680    1.329910   1.8464   65.73 -0.2424  0.0439  0.2863   953.0182  0.128823 -383.678588 -383.670428 -383.669484 -383.711018  30.913 -1547.822485 -1556.922620 -1565.813168 -1441.159760
13433    gdb_13434                  OC1C(O)C1CC#N       4.05353    1.225380    1.112600   6.0849   61.63 -0.2568  0.0319  0.2887  1059.4118  0.117970 -399.782156 -399.773973 -399.773029 -399.815615  29.409 -1464.208165 -1472.404688 -1480.702239 -1364.568521
13434    gdb_13435                  CC1C(C)C1CC=O       3.27522    1.257070    1.112310   2.7002   75.72 -0.2429 -0.0173  0.2257  1159.0373  0.174813 -349.005448 -348.995963 -348.995018 -349.040529  33.500 -1888.920689 -1900.744214 -1912.006118 -1757.435591
13435    gdb_13436                  CC1C(C)C1NC=O       3.33573    1.488500    1.266940   3.5846   72.49 -0.2432  0.0281  0.2713  1037.1152  0.164575 -365.079216 -365.070061 -365.069117 -365.113206  32.635 -1786.606602 -1797.748024 -1808.417560 -1660.814265
13436    gdb_13437                  CC1C(C)C1OC=O       3.33712    1.341910    1.190090   3.8406   69.30 -0.2710  0.0034  0.2744  1083.2810  0.151612 -384.951074 -384.941978 -384.941034 -384.985395  31.609 -1718.467282 -1728.757175 -1738.833714 -1599.620215
13437    gdb_13438                  CC1C(C)N1CC=O       3.44055    1.228500    1.086720   3.1025   72.70 -0.2294 -0.0204  0.2091  1159.5052  0.162561 -365.040292 -365.030927 -365.029983 -365.075094  32.851 -1762.181441 -1773.191087 -1783.860622 -1636.898642
13438    gdb_13439                  CC1C(CC=O)N1C       3.51398    1.269780    1.145810   2.5796   72.49 -0.2226 -0.0234  0.1993  1118.4932  0.162727 -365.037357 -365.027974 -365.027030 -365.072229  32.737 -1760.339703 -1771.338053 -1782.007588 -1635.100829
13439    gdb_13440                  CC1C(O)C1CC=O       3.59425    1.196120    1.089110   4.0207   68.83 -0.2405 -0.0146  0.2259  1144.4080  0.151080 -384.929392 -384.920194 -384.919250 -384.964280  32.218 -1704.861632 -1715.087519 -1725.164058 -1586.370362
13440    gdb_13441                  CC1C(O)C1NC=O       3.51626    1.327660    1.178810   3.6710   66.89 -0.2320  0.0328  0.2648  1061.8754  0.141219 -401.002699 -400.993945 -400.993001 -401.036623  31.118 -1602.258263 -1611.873583 -1621.357127 -1489.539449
13441    gdb_13442                  CC1C(O)C1OC=N       3.57971    1.323870    1.202070   3.0952   67.24 -0.2422  0.0109  0.2531  1066.6076  0.140116 -400.969129 -400.960109 -400.959164 -401.004078  31.259 -1581.192786 -1590.641189 -1600.124105 -1469.117168
13442    gdb_13443                  CC1C(O)C1OC=O       3.43010    1.402470    1.249060   3.2898   61.84 -0.2585 -0.0072  0.2513  1007.8276  0.128049 -420.872861 -420.864168 -420.863223 -420.906504  30.253 -1533.054688 -1541.819733 -1550.709653 -1426.897108
13443    gdb_13444                  OC1C(O)C1CC=O       3.91210    1.221060    1.103440   4.7096   61.64 -0.2383 -0.0133  0.2250  1078.1703  0.128195 -420.852638 -420.844091 -420.843147 -420.886474  30.377 -1520.364573 -1529.221235 -1538.111783 -1414.328102
13444    gdb_13445                  OC1C(O)C1NC=O       3.44847    1.748500    1.495810   2.7894   57.78 -0.2433  0.0048  0.2481   862.1062  0.119050 -436.932799 -436.925216 -436.924272 -436.964810  28.124 -1422.062151 -1430.634551 -1438.932103 -1321.257850
13445    gdb_13446                  OC1C(O)C1OC=N       3.41736    1.786590    1.503660   2.9624   58.36 -0.2368 -0.0016  0.2352   861.7983  0.118404 -436.898992 -436.891432 -436.890488 -436.931202  27.958 -1400.847954 -1409.434787 -1417.732339 -1300.168528
13446    gdb_13447                  OC1C(O)C1OC=O       3.62289    1.504300    1.386590   3.4742   54.52 -0.2602 -0.0006  0.2596   910.2988  0.105336 -456.796506 -456.788721 -456.787777 -456.828865  28.034 -1348.808005 -1356.365096 -1364.069652 -1254.959642
13447    gdb_13448                   CC1C(C)C1CCO       3.22115    1.096050    0.987140   1.3331   78.56 -0.2591  0.0780  0.3371  1303.5571  0.198869 -350.191273 -350.181242 -350.180297 -350.226299  36.006 -2005.184929 -2018.442939 -2030.890835 -1860.294356
13448    gdb_13449                   CC1C(C)N1CCO       3.22531    1.264360    1.115360   3.2140   75.81 -0.2275  0.0763  0.3038  1180.1036  0.187485 -366.231676 -366.222170 -366.221226 -366.266187  34.529 -1881.934004 -1894.632276 -1906.487804 -1743.097638
13449    gdb_13450                   CC1C(CCO)N1C       3.46738    1.108050    1.009390   0.6038   75.42 -0.2130  0.0769  0.2899  1262.1510  0.186992 -366.223587 -366.213739 -366.212794 -366.258363  35.136 -1876.858084 -1889.341748 -1901.196648 -1738.188007
13450    gdb_13451                   CC1C(O)C1CCO       3.32612    1.439020    1.229960   3.2740   71.45 -0.2358  0.0608  0.2966  1071.2389  0.176284 -386.122679 -386.113521 -386.112577 -386.156288  33.774 -1825.808344 -1837.836437 -1849.098968 -1693.143529
13451    gdb_13452                   CCCC1C(C)C1C       3.16786    1.089930    0.983300   0.0594   85.77 -0.2559  0.0803  0.3362  1368.1316  0.222270 -314.270934 -314.260681 -314.259737 -314.306142  37.283 -2191.506157 -2206.402593 -2220.037108 -2033.614852
13452    gdb_13453                   CCCC1C(C)C1O       3.40317    1.094980    1.008650   1.3040   78.71 -0.2433  0.0605  0.3038  1309.8811  0.198709 -350.195553 -350.185610 -350.184666 -350.230545  35.939 -2007.870668 -2021.183899 -2033.632422 -1862.958759
13453    gdb_13454                   CCCC1C(C)N1C       3.33782    1.103480    0.997420   1.3558   82.48 -0.2097  0.0776  0.2873  1331.3844  0.210321 -330.303491 -330.293353 -330.292409 -330.338718  36.446 -2063.331796 -2077.411215 -2090.452735 -1911.829788
13454    gdb_13455                   CCCC1C(O)C1O       3.55627    1.122200    1.048250   2.4129   71.13 -0.2332  0.0450  0.2782  1234.0633  0.175482 -386.119219 -386.109839 -386.108894 -386.153508  34.272 -1823.637163 -1835.525948 -1846.787852 -1691.399054
13455    gdb_13456                   CCCN1C(C)C1C       3.24481    1.147420    1.025660   1.2245   82.80 -0.2103  0.0788  0.2891  1308.9438  0.210123 -330.306524 -330.296372 -330.295428 -330.341741  36.570 -2065.235030 -2079.305665 -2092.347184 -1913.726747
13456    gdb_13457                   CCOC1C(C)C1C       3.14339    1.260850    1.134630   0.9259   79.23 -0.2321  0.0806  0.3127  1214.5068  0.198236 -350.191333 -350.181404 -350.180460 -350.226122  35.628 -2005.222580 -2018.544596 -2030.993119 -1860.183287
13457    gdb_13458                   CCOC1C(C)C1O       3.38145    1.263320    1.160240   1.8956   72.05 -0.2258  0.0682  0.2941  1161.4326  0.174855 -386.113758 -386.104184 -386.103240 -386.148511  34.067 -1820.210336 -1831.977385 -1843.239917 -1688.263391
13458    gdb_13459                   CCOC1C(O)C1O       3.43343    1.353160    1.258590   1.6028   64.41 -0.2288  0.0604  0.2891  1062.2537  0.152046 -422.038155 -422.029364 -422.028420 -422.071779  32.028 -1636.435540 -1646.916196 -1656.992735 -1516.895076
13459    gdb_13460                   COCC1C(C)C1C       3.27722    1.190250    1.063900   0.9400   79.43 -0.2469  0.0801  0.3270  1252.7941  0.198524 -350.183655 -350.173663 -350.172718 -350.218775  35.454 -2000.404566 -2013.687049 -2026.134945 -1855.572978
13460    gdb_13461                   COCC1C(C)C1O       3.53293    1.157060    1.056030   1.7685   72.44 -0.2433  0.0706  0.3139  1227.0524  0.174967 -386.107272 -386.097618 -386.096674 -386.142068  34.094 -1816.140313 -1827.857161 -1839.119692 -1684.220351
13461    gdb_13462                   COCC1C(C)N1C       3.52717    1.200130    1.086130   2.2473   76.29 -0.2142  0.0768  0.2909  1215.1661  0.186532 -366.215538 -366.205676 -366.204732 -366.250487  34.643 -1871.807264 -1884.282143 -1896.137670 -1733.245746
13462    gdb_13463                   COCC1C(O)C1O       3.72997    1.155650    1.070710   2.3748   65.16 -0.2341  0.0505  0.2846  1174.8336  0.151811 -422.029071 -422.019987 -422.019042 -422.063317  32.318 -1630.735249 -1641.032044 -1651.107956 -1511.585095
13463    gdb_13464                   OCCC1C(O)C1O       3.64845    1.120410    1.048300   2.0643   63.71 -0.2394  0.0538  0.2932  1173.1920  0.152293 -422.040679 -422.031543 -422.030599 -422.074944  32.946 -1638.019373 -1648.283538 -1658.360077 -1518.881142
13464    gdb_13465                 CC(=N)N1CCC1=O       3.32586    1.894200    1.234940   3.2045   68.99 -0.2552 -0.0174  0.2379   951.9035  0.130628 -379.959143 -379.951191 -379.950246 -379.991848  28.400 -1562.998162 -1572.228192 -1581.118112 -1456.147812
13465    gdb_13466                 CC(=O)C1CNC1=O       3.17492    1.852580    1.325150   2.5927   62.82 -0.2500 -0.0224  0.2277   915.9179  0.117809 -399.843005 -399.834959 -399.834015 -399.875995  28.257 -1502.391460 -1510.673952 -1518.971503 -1402.457515
13466    gdb_13467                 CC(=O)C1COC1=N       3.24590    1.831320    1.316840   1.9765   62.90 -0.2580 -0.0273  0.2307   919.6265  0.117767 -399.817439 -399.809606 -399.808662 -399.850237  27.737 -1486.348565 -1494.764716 -1503.062268 -1386.294138
13467    gdb_13468                 CC(=O)C1COC1=O       3.28610    1.827480    1.318340   3.1469   58.30 -0.2661 -0.0375  0.2286   902.9264  0.105766 -419.721632 -419.713951 -419.713007 -419.754372  26.695 -1438.499749 -1446.122728 -1453.827284 -1345.146490
13468    gdb_13469                 CC(=O)C1OCC1=O       3.14833    1.865520    1.347960   1.9295   59.70 -0.2528 -0.0528  0.2000   900.7671  0.103980 -419.684596 -419.676622 -419.675678 -419.717746  27.464 -1415.259326 -1422.698445 -1430.403000 -1322.163346
13469    gdb_13470                 CC(=O)N1CCC1=N       3.31528    1.901610    1.236500   3.4306   69.11 -0.2491 -0.0143  0.2348   951.6048  0.130379 -379.958123 -379.950040 -379.949096 -379.991095  28.607 -1562.358103 -1571.505929 -1580.396477 -1455.675298
13470    gdb_13471                 CC(=O)N1CCC1=O       3.35230    1.897530    1.239930   2.0093   64.06 -0.2586 -0.0298  0.2288   933.8659  0.118015 -399.861527 -399.853499 -399.852554 -399.894823  27.702 -1514.014182 -1522.307969 -1530.604893 -1414.272254
13471    gdb_13472               C1CN(C1=O)C(=N)N       3.43891    1.951450    1.267720   0.5572   65.40 -0.2354 -0.0047  0.2306   913.7218  0.120330 -396.021950 -396.014377 -396.013433 -396.053913  27.959 -1453.805949 -1462.384624 -1470.682176 -1352.867361
13472    gdb_13473                 NC(=O)C1CCC1=O       3.23763    1.877820    1.275000   1.7488   62.48 -0.2464 -0.0371  0.2093   919.2016  0.118480 -399.846588 -399.838893 -399.837948 -399.879192  28.161 -1504.639825 -1513.142572 -1521.439496 -1404.463661
13473    gdb_13474                 NC(=O)C1CNC1=O       3.32950    1.921850    1.305220   1.7759   58.54 -0.2499  0.0095  0.2594   883.1690  0.108207 -415.916086 -415.908553 -415.907609 -415.948384  27.250 -1399.646274 -1407.361497 -1415.066053 -1305.655466
13474    gdb_13475                 NC(=O)C1COC1=N       3.41292    1.886400    1.296010   1.3345   58.96 -0.2560  0.0042  0.2602   888.4010  0.108148 -415.891675 -415.884326 -415.883382 -415.923809  26.797 -1384.328152 -1392.158837 -1399.863392 -1290.234433
13475    gdb_13476                 NC(=O)C1COC1=O       3.44699    1.888550    1.304840   1.5040   54.21 -0.2652 -0.0112  0.2539   869.4807  0.096038 -435.794595 -435.787350 -435.786406 -435.826747  25.865 -1335.680517 -1342.687910 -1349.799469 -1248.335657
13476    gdb_13477                 NC(=O)C1NCC1=O       3.35217    1.869220    1.263920   2.5921   59.19 -0.2395 -0.0421  0.1974   905.2494  0.106988 -415.878246 -415.870655 -415.869711 -415.910610  27.569 -1375.901334 -1383.580161 -1391.284717 -1281.951941
13477    gdb_13478                 NC(=O)C1OCC1=O       3.27053    1.942820    1.319200   2.5941   55.73 -0.2540 -0.0509  0.2031   871.0273  0.094136 -435.755090 -435.747549 -435.746605 -435.787629  26.732 -1310.890774 -1317.712424 -1324.823984 -1223.788760
13478    gdb_13479                 NC(=O)N1CCC1=N       3.45505    1.873880    1.247030   1.4876   64.93 -0.2506 -0.0041  0.2466   925.8540  0.120231 -396.018333 -396.010681 -396.009737 -396.050673  27.880 -1451.536249 -1460.065351 -1468.362902 -1350.834232
13479    gdb_13480               C1CN(C1=O)C(=O)N       3.49178    1.935990    1.265490   1.6357   59.98 -0.2629 -0.0131  0.2498   897.0590  0.107847 -415.930716 -415.922996 -415.922051 -415.963409  27.173 -1408.826731 -1416.424610 -1424.128538 -1315.083789
13480    gdb_13481         [O-]C(=O)C1CNC1=[NH2+]       2.97536    1.411690    1.241840   1.1953   59.04 -0.1935  0.0466  0.2401  1004.4209  0.105272 -415.883555 -415.874435 -415.873491 -415.919851  29.582 -1379.232779 -1385.952145 -1393.656701 -1287.750752
13481    gdb_13482                  CC(C)C1CCC1=O       3.07120    1.630360    1.132780   2.5805   75.68 -0.2366 -0.0175  0.2191  1092.0589  0.175457 -349.025714 -349.016848 -349.015904 -349.059200  32.783 -1901.637787 -1913.849739 -1925.112271 -1769.151811
13482    gdb_13483                  CC(C)C1CNC1=O       3.14685    1.663510    1.157050   3.4605   72.23 -0.2445  0.0362  0.2807  1054.8408  0.164996 -365.095793 -365.087037 -365.086093 -365.129074  31.960 -1797.008818 -1808.400617 -1819.070152 -1670.771578
13483    gdb_13484                  CC(C)C1COC1=N       3.20516    1.643610    1.155440   2.4242   72.58 -0.2616  0.0280  0.2896  1058.2021  0.165054 -365.071770 -365.063243 -365.062299 -365.104781  31.425 -1781.934170 -1793.469668 -1804.139203 -1655.527502
13484    gdb_13485                  CC(C)C1COC1=O       3.24185    1.643420    1.159620   3.9538   67.56 -0.2703  0.0103  0.2806  1038.9679  0.153056 -384.976592 -384.968209 -384.967264 -385.009564  30.397 -1734.480057 -1745.217363 -1755.293275 -1614.786480
13485    gdb_13486                  CC(C)C1NCC1=O       3.09589    1.670460    1.152750   2.4038   72.44 -0.2418 -0.0245  0.2172  1061.8015  0.164264 -365.064134 -365.055448 -365.054504 -365.097339  31.985 -1777.142511 -1788.578235 -1799.247771 -1650.857580
13486    gdb_13487                  CC(C)C1OCC1=O       3.10704    1.707550    1.176430   0.9827   68.78 -0.2556 -0.0319  0.2237  1033.0148  0.151583 -384.944551 -384.935956 -384.935012 -384.977755  31.085 -1714.374041 -1724.978315 -1735.054855 -1594.826046
13487    gdb_13488                  CC(C)N1CCC1=O       3.06633    1.652240    1.362440   3.5040   72.93 -0.2373  0.0380  0.2753  1007.2652  0.164926 -365.095266 -365.086482 -365.085538 -365.129680  31.523 -1796.678121 -1808.052349 -1818.721885 -1671.151848
13488    gdb_13489                  CC(O)C1CCC1=O       3.11564    1.682570    1.419690   2.2439   67.96 -0.2440 -0.0240  0.2200   960.7369  0.152436 -384.952759 -384.944361 -384.943417 -384.985718  31.171 -1719.524635 -1730.252529 -1740.329068 -1599.822900
13489    gdb_13490                  CC(O)C1CNC1=O       3.07690    1.776350    1.460710   2.4789   64.52 -0.2509  0.0262  0.2771   919.7590  0.142106 -401.023092 -401.014861 -401.013917 -401.055796  30.257 -1615.055054 -1624.998561 -1634.482105 -1501.570679
13490    gdb_13491                  CC(O)C1COC1=N       3.12385    1.747400    1.446540   1.6882   64.99 -0.2675  0.0206  0.2881   926.0506  0.141994 -400.999310 -400.991215 -400.990270 -401.031936  29.843 -1600.131635 -1610.160484 -1619.643400 -1486.598314
13491    gdb_13492                  CC(O)C1COC1=O       3.13472    1.770260    1.453790   3.2256   60.08 -0.2754  0.0042  0.2796   906.1221  0.129938 -420.903270 -420.895312 -420.894368 -420.935805  28.872 -1552.136609 -1561.362874 -1570.253421 -1445.283749
13492    gdb_13493                  CC(O)C1NCC1=O       3.10274    1.700200    1.436610   2.6625   64.59 -0.2402 -0.0306  0.2097   940.7194  0.140636 -400.987335 -400.978900 -400.977956 -401.020532  30.697 -1592.617214 -1602.432710 -1611.916254 -1479.442201
13493    gdb_13494                  CC(O)C1OCC1=O       3.35835    1.597950    1.370940   1.5308   61.01 -0.2577 -0.0391  0.2186   937.6239  0.128295 -420.868197 -420.859976 -420.859032 -420.901221  29.599 -1530.127986 -1539.189216 -1548.079763 -1423.581978
13494    gdb_13495                  CN(C)C1CNC1=O       3.11973    1.692530    1.425600   2.8654   68.79 -0.2040  0.0319  0.2358   956.6012  0.153640 -381.122159 -381.113555 -381.112611 -381.155354  30.932 -1664.949549 -1675.547549 -1685.624088 -1545.035717
13495    gdb_13496                  CN(C)C1COC1=N       3.19086    1.667980    1.422340   1.8104   69.08 -0.2170  0.0223  0.2394   959.5129  0.153670 -381.098293 -381.089897 -381.088953 -381.131294  30.405 -1649.973420 -1660.701941 -1670.778481 -1529.937851
13496    gdb_13497                  CN(C)C1COC1=O       3.23132    1.660490    1.426040   3.4165   64.24 -0.2214  0.0050  0.2264   943.3889  0.141648 -401.002689 -400.994436 -400.993492 -401.035632  29.406 -1602.251988 -1612.181690 -1621.665234 -1488.917587
13497    gdb_13498                   CC(C)C1CCC1C       2.94100    1.510360    1.164220   0.0620   84.91 -0.2777  0.0785  0.3562  1165.3030  0.222938 -314.273980 -314.264494 -314.263549 -314.307511  36.225 -2193.417549 -2208.795284 -2222.429173 -2034.473912
13498    gdb_13499                   CC(C)C1CCC1O       3.04914    1.566360    1.192660   1.3809   78.22 -0.2543  0.0718  0.3261  1106.3264  0.199288 -350.200411 -350.191102 -350.190158 -350.233973  35.041 -2010.919106 -2024.630178 -2037.078702 -1865.109860
13499    gdb_13500                   CC(C)C1COC1C       3.00175    1.549940    1.155780   1.7994   77.55 -0.2394  0.0740  0.3134  1124.1048  0.199071 -350.197491 -350.188124 -350.187180 -350.231473  34.554 -2009.086780 -2022.761456 -2035.209980 -1863.541088
13500    gdb_13501                   CC(C)C1OCC1C       2.93873    1.616640    1.196010   1.6707   78.04 -0.2395  0.0785  0.3180  1107.7361  0.199096 -350.198553 -350.189172 -350.188228 -350.232458  34.547 -2009.753195 -2023.419086 -2035.867609 -1864.159184
13501    gdb_13502                   CC(C)C1OCC1O       2.92377    1.739900    1.225260   2.4233   71.24 -0.2438  0.0595  0.3033  1043.4864  0.175412 -386.123505 -386.114300 -386.113356 -386.157407  33.414 -1826.326666 -1838.325266 -1849.587798 -1693.845711
13502    gdb_13503                   CC(O)C1CCC1C       3.01137    1.557190    1.173740   1.4101   77.81 -0.2543  0.0700  0.3243  1112.4107  0.199509 -350.200489 -350.191227 -350.190282 -350.233970  34.998 -2010.968052 -2024.708617 -2037.156513 -1865.107978
13503    gdb_13504                   CC(O)C1CCC1O       3.16458    1.543410    1.209740   2.2083   71.19 -0.2484  0.0688  0.3172  1063.6943  0.175715 -386.124330 -386.115247 -386.114303 -386.157737  33.888 -1826.844361 -1838.919517 -1850.182049 -1694.052789
13504    gdb_13505                   CC(O)C1COC1C       3.03438    1.628200    1.177790   2.2600   70.68 -0.2410  0.0652  0.3061  1064.0558  0.175479 -386.124000 -386.114827 -386.113883 -386.158104  33.366 -1826.637283 -1838.655963 -1849.918495 -1694.283085
13505    gdb_13506                   CC(O)C1OCC1C       2.94358    1.697260    1.208550   1.0964   70.82 -0.2399  0.0669  0.3068  1052.6786  0.175652 -386.124309 -386.115159 -386.114215 -386.158294  33.314 -1826.831184 -1838.864296 -1850.126828 -1694.402312
13506    gdb_13507                   CC(O)C1OCC1O       2.99405    1.823210    1.250370   3.5128   63.85 -0.2398  0.0453  0.2850   983.1794  0.152502 -422.051464 -422.042785 -422.041841 -422.084657  31.706 -1644.787058 -1655.337994 -1665.414534 -1524.976137
13507    gdb_13508                  CC(=O)C1CCC1O       3.11127    1.766250    1.388470   3.3254   67.97 -0.2475 -0.0247  0.2228   956.7142  0.153033 -384.953104 -384.944861 -384.943917 -384.986052  30.508 -1719.741125 -1730.566283 -1740.642823 -1600.032488
13508    gdb_13509                  CC(=O)C1NCC1O       3.27135    1.690140    1.392340   3.0497   64.76 -0.2319 -0.0117  0.2203   943.3952  0.140854 -400.985589 -400.977092 -400.976148 -401.019408  30.353 -1591.521584 -1601.298174 -1610.781718 -1478.736881
13509    gdb_13510                  CC(=O)C1OCC1O       3.19934    1.874030    1.378960   2.2103   60.82 -0.2452 -0.0394  0.2059   912.3143  0.129018 -420.868842 -420.860790 -420.859846 -420.901893  28.856 -1530.532729 -1539.700008 -1548.590556 -1424.003664
13510    gdb_13511                  CC1CCC1C(C)=O       3.14831    1.560670    1.387910   2.5998   75.04 -0.2379 -0.0108  0.2271  1020.2333  0.175666 -349.022477 -349.013485 -349.012541 -349.056533  32.566 -1899.606540 -1911.739426 -1923.001958 -1767.478245
13511    gdb_13512                  CC1CCC1C(N)=O       3.21839    1.586140    1.413970   3.4196   71.43 -0.2411  0.0289  0.2701   983.3138  0.165339 -365.094499 -365.085535 -365.084591 -365.128666  32.272 -1796.196822 -1807.458098 -1818.127634 -1670.515554
13512    gdb_13513                  CC1CCN1C(C)=O       3.17988    1.729430    1.215970   3.6559   73.30 -0.2320  0.0326  0.2645  1034.0993  0.164430 -365.092339 -365.083314 -365.082370 -365.126536  31.691 -1794.841402 -1806.064401 -1816.733936 -1669.178960
13513    gdb_13514                  CC1CCN1C(N)=O       3.26181    1.748720    1.235240   3.5004   69.30 -0.2334  0.0548  0.2882   999.1352  0.154542 -381.155192 -381.146768 -381.145824 -381.188138  30.925 -1685.678054 -1696.389005 -1706.465545 -1565.607972
13514    gdb_13515          CC1C[NH2+]C1C([O-])=O       3.15856    1.771930    1.449930   5.0543   63.63 -0.2465  0.0156  0.2621   914.1425  0.143321 -401.019310 -401.011556 -401.010612 -401.051735  28.513 -1612.681815 -1622.924644 -1632.408188 -1499.022365
13515    gdb_13516                  CC1COC1C(C)=O       2.96569    1.762170    1.440610   3.5664   67.67 -0.2344 -0.0197  0.2147   956.2050  0.151701 -384.939611 -384.930808 -384.929863 -384.973721  30.888 -1711.274146 -1721.747899 -1731.823811 -1592.294675
13516    gdb_13517                  CC1COC1C(N)=O       3.00080    1.886370    1.432110   2.6686   63.71 -0.2349  0.0274  0.2624   913.2487  0.142037 -401.019483 -401.011134 -401.010190 -401.052783  30.150 -1612.790374 -1622.659835 -1632.143379 -1499.679994
13517    gdb_13518          CC1[NH2+]CC1C([O-])=O       3.00941    1.831010    1.549530   5.4656   64.35 -0.2553  0.0175  0.2728   892.0431  0.143549 -401.016892 -401.009349 -401.008405 -401.048682  28.369 -1611.164498 -1621.539732 -1631.023275 -1497.106580
13518    gdb_13519                  CC1OCC1C(C)=O       3.17141    1.639820    1.405450   3.2615   67.88 -0.2469 -0.0225  0.2244   969.5336  0.151817 -384.944754 -384.935994 -384.935050 -384.978951  30.832 -1714.501425 -1725.002161 -1735.078700 -1595.576547
13519    gdb_13520                  CC1OCC1C(N)=O       3.26795    1.648520    1.438280   4.4321   64.35 -0.2440  0.0172  0.2612   933.4401  0.141588 -401.017118 -401.008449 -401.007505 -401.051102  30.508 -1611.306315 -1620.974974 -1630.458517 -1498.625151
13520    gdb_13521                  CN1CCC1C(C)=O       3.12878    1.711440    1.199250   2.7354   72.48 -0.2172 -0.0096  0.2076  1035.3050  0.163701 -365.058030 -365.049183 -365.048239 -365.092229  31.687 -1773.312196 -1784.646891 -1795.316427 -1647.651009
13521    gdb_13522                  CN1CCC1C(N)=O       3.31159    1.581750    1.312050   3.5624   68.99 -0.2238  0.0333  0.2571   994.7132  0.154172 -381.134961 -381.126504 -381.125560 -381.168063  30.906 -1672.982920 -1683.673163 -1693.749702 -1553.010729
13522    gdb_13523           C[NH+]1CCC1C([O-])=O       3.34544    1.613010    1.339500   5.0314   64.97 -0.2446  0.0136  0.2582   964.8180  0.142662 -401.014906 -401.007056 -401.006112 -401.047391  28.534 -1609.918265 -1620.100854 -1629.584397 -1496.296466
13523    gdb_13524                  NC(=O)C1CCC1O       3.13996    1.808620    1.439090   4.3087   64.51 -0.2467  0.0165  0.2632   913.1712  0.142860 -401.026133 -401.018039 -401.017095 -401.059013  30.066 -1616.963309 -1626.992785 -1636.476329 -1503.589375
13524    gdb_13525                  NC(=O)C1NCC1O       3.40815    1.779150    1.287730   2.6611   61.15 -0.2297  0.0278  0.2575   927.7788  0.131915 -417.057765 -417.050032 -417.049088 -417.090083  28.968 -1488.208502 -1497.575329 -1506.465876 -1380.859282
13525    gdb_13526                  NC(=O)C1OCC1O       3.01238    2.010820    1.363050   5.7577   57.67 -0.2353  0.0251  0.2604   884.4145  0.118462 -436.933805 -436.925850 -436.924906 -436.966820  28.676 -1422.693425 -1431.032392 -1439.329943 -1322.519143
13526    gdb_13527          [NH3+]C1CCC1C([O-])=O       2.87838    2.010080    1.339370   5.8298   63.95 -0.2496  0.0231  0.2727   921.8418  0.143589 -401.023190 -401.015480 -401.014535 -401.055700  28.773 -1615.116550 -1625.386989 -1634.869905 -1501.510438
13527    gdb_13528          NC1C[NH2+]C1C([O-])=O       3.18540    1.810350    1.474260   4.3459   60.25 -0.2446  0.0118  0.2564   884.0480  0.132535 -417.065068 -417.057450 -417.056506 -417.097471  28.007 -1492.791200 -1502.230191 -1511.120738 -1385.495319
13528    gdb_13529          [NH3+]C1COC1C([O-])=O       3.01478    2.020110    1.349030   6.6065   57.13 -0.2476  0.0135  0.2612   885.2049  0.119503 -436.936199 -436.928681 -436.927737 -436.968667  27.244 -1424.195681 -1432.808870 -1441.106421 -1323.678152
13529    gdb_13530          OC1C[NH2+]C1C([O-])=O       3.15242    1.972060    1.467830   4.7926   56.59 -0.2519  0.0088  0.2606   853.4386  0.119698 -436.945241 -436.937833 -436.936889 -436.977629  27.060 -1429.869618 -1438.551832 -1446.849384 -1329.301888
13530    gdb_13531                  CC(C#C)C1CC1C       2.76038    1.574620    1.137650   0.6065   80.72 -0.2555  0.0562  0.3117  1119.5846  0.174845 -311.829111 -311.819752 -311.818808 -311.863025  34.730 -1914.943487 -1926.846706 -1938.109237 -1782.982110
13531    gdb_13532                  CC(C#C)C1CC1O       2.76379    1.734940    1.197040   1.2618   73.45 -0.2562  0.0496  0.3059  1034.7253  0.151580 -347.753542 -347.744670 -347.743726 -347.786910  33.137 -1731.190027 -1741.621109 -1751.697649 -1612.000968
13532    gdb_13533                  CC(C#C)C1CN1C       2.86510    1.641390    1.169560   1.3126   77.56 -0.2254  0.0500  0.2754  1073.1223  0.163085 -327.859954 -327.850783 -327.849838 -327.893575  33.710 -1785.693576 -1796.825586 -1807.494494 -1659.925712
13533    gdb_13534                  CC(C#C)C1OC1C       2.97163    1.495850    1.139760   1.2375   73.66 -0.2590  0.0481  0.3072  1094.0390  0.150813 -347.756832 -347.747691 -347.746747 -347.790797  33.095 -1733.254532 -1743.516814 -1753.593353 -1614.440095
13534    gdb_13535                  CC(C#C)N1CC1C       2.77445    1.743260    1.203370   1.3203   77.75 -0.2278  0.0492  0.2770  1053.8251  0.162772 -327.862681 -327.853525 -327.852581 -327.896177  33.865 -1787.404793 -1798.546216 -1809.215751 -1661.558491
13535    gdb_13536                  CC(C#N)C1CC1C       2.78353    1.589480    1.145840   3.9419   75.58 -0.2858  0.0374  0.3231  1092.5433  0.164694 -327.938456 -327.929472 -327.928527 -327.972204  32.598 -1834.954288 -1846.203642 -1856.872550 -1709.266118
13536    gdb_13537                  CC(C#N)C1CC1O       2.96114    1.561200    1.177970   5.2644   68.70 -0.2721  0.0441  0.3161  1040.8687  0.141200 -363.860652 -363.852045 -363.851101 -363.893948  31.253 -1649.798345 -1659.506536 -1668.990080 -1536.941478
13537    gdb_13538                  CC(C#N)C1CN1C       2.88987    1.657790    1.176810   4.1354   72.44 -0.2397  0.0305  0.2702  1047.0084  0.152856 -343.968194 -343.959381 -343.958437 -344.001677  31.616 -1705.010979 -1715.478457 -1725.554996 -1585.533893
13538    gdb_13539                  CC(C#N)C1NC1C       2.89816    1.536340    1.141170   3.5701   72.27 -0.2637  0.0371  0.3008  1082.6172  0.153366 -343.982458 -343.973586 -343.972642 -344.016285  31.761 -1713.961767 -1724.392222 -1734.468761 -1594.700544
13539    gdb_13540                  CC(C#N)C1OC1C       2.99536    1.505470    1.145540   2.4029   68.67 -0.2809  0.0278  0.3087  1068.2100  0.140490 -363.864689 -363.855883 -363.854939 -363.898553  31.059 -1652.331598 -1661.914916 -1671.398459 -1539.831157
13540    gdb_13541                  CC(C#N)N1CC1C       2.79964    1.756360    1.213180   4.1913   72.65 -0.2467  0.0301  0.2768  1028.0451  0.152546 -343.970808 -343.962001 -343.961057 -344.004209  31.786 -1706.651288 -1717.122530 -1727.199070 -1587.122746
13541    gdb_13542                  CC1CC1C(N)C#N       2.74727    1.708020    1.289170   2.5569   71.89 -0.2669  0.0250  0.2919  1009.6481  0.154090 -343.978519 -343.969748 -343.968804 -344.011928  31.968 -1711.490009 -1721.983842 -1732.060382 -1591.966488
13542    gdb_13543                  CC1CC1C(O)C#C       3.70390    1.350490    1.090470   1.3592   74.22 -0.2613  0.0334  0.2947  1110.7944  0.151274 -347.750664 -347.741487 -347.740543 -347.784525  33.504 -1729.384056 -1739.623748 -1749.700287 -1610.504359
13543    gdb_13544                  CC1CC1C(O)C#N       3.67960    1.358090    1.098070   3.8220   69.07 -0.2907  0.0135  0.3042  1084.3106  0.140995 -363.857735 -363.848934 -363.847990 -363.891429  31.429 -1647.967901 -1657.554356 -1667.037899 -1535.360783
13544    gdb_13545                  CC1NC1C(N)C#N       3.64951    1.357330    1.100340   5.4645   69.10 -0.2601  0.0223  0.2825  1085.8102  0.142360 -360.020660 -360.011879 -360.010935 -360.054291  31.379 -1589.329695 -1598.928073 -1608.411616 -1476.322854
13545    gdb_13546                  CC1NC1C(O)C#C       3.80433    1.347490    1.093650   2.2794   70.90 -0.2477  0.0299  0.2776  1093.9732  0.139848 -363.793246 -363.784135 -363.783190 -363.827356  32.704 -1607.500473 -1616.892400 -1626.375316 -1495.154399
13546    gdb_13547                  CC1NC1C(O)C#N       3.77575    1.356110    1.102090   4.3352   65.76 -0.2675  0.0094  0.2769  1067.3968  0.129566 -379.899757 -379.891049 -379.890105 -379.933586  30.631 -1525.732913 -1534.488546 -1543.379093 -1419.587883
13547    gdb_13548                  CC1OC1C(N)C#N       2.79370    1.852300    1.270230   4.5009   65.02 -0.2665  0.0194  0.2859   966.8279  0.129668 -379.899487 -379.890839 -379.889895 -379.933310  30.489 -1525.563485 -1534.356769 -1543.247316 -1419.414690
13548    gdb_13549                  CC1OC1C(O)C#C       3.75519    1.355800    1.113930   1.3062   67.22 -0.2607  0.0221  0.2829  1073.4431  0.127067 -383.675298 -383.666313 -383.665369 -383.709275  31.938 -1545.757980 -1554.340421 -1563.230968 -1440.066012
13549    gdb_13550                  CC1OC1C(O)C#N       3.75114    1.363110    1.122070   4.2141   62.10 -0.2829  0.0002  0.2831  1047.1010  0.116715 -399.780274 -399.771670 -399.770726 -399.814102  29.895 -1463.027193 -1470.959535 -1479.257086 -1363.619100
13550    gdb_13551                  CN1CC1C(N)C#N       3.70458    1.401150    1.127840   2.4662   69.90 -0.2407  0.0222  0.2629  1058.7810  0.142186 -360.010283 -360.001634 -360.000690 -360.043535  31.066 -1582.818034 -1592.499243 -1601.982786 -1469.573367
13551    gdb_13552                  CN1CC1C(O)C#C       3.82363    1.398050    1.121890   1.1509   71.35 -0.2295  0.0268  0.2562  1065.5355  0.139577 -363.781616 -363.772694 -363.771750 -363.815043  32.430 -1600.202543 -1609.713070 -1619.196613 -1487.427881
13552    gdb_13553                  CN1CC1C(O)C#N       3.79671    1.406470    1.129710   2.8073   66.31 -0.2475  0.0062  0.2537  1039.4634  0.129248 -379.887539 -379.878992 -379.878048 -379.920781  30.377 -1518.066008 -1526.922670 -1535.813217 -1411.552630
13553    gdb_13554                  NC(C#N)C1CC1O       4.27054    1.327250    1.156500   1.3700   65.35 -0.2406  0.0141  0.2548  1022.4638  0.131318 -379.903646 -379.895654 -379.894710 -379.936181  29.782 -1528.173295 -1537.378225 -1546.268772 -1421.216269
13554    gdb_13555                  OC(C#C)C1CC1O       4.35913    1.350140    1.169240   2.6798   66.57 -0.2330  0.0177  0.2507  1020.2620  0.128566 -383.674691 -383.666385 -383.665441 -383.707385  31.328 -1545.377082 -1554.385601 -1563.276149 -1438.880020
13555    gdb_13556                  OC(C#N)C1CC1O       4.36889    1.345920    1.171430   1.6265   61.59 -0.2512 -0.0041  0.2471   998.0361  0.118102 -399.779557 -399.771570 -399.770626 -399.812141  29.402 -1462.577269 -1470.896784 -1479.194335 -1362.388555
13556    gdb_13557                  CC(C=O)C1CC1C       2.61588    1.634350    1.129770   2.6093   75.79 -0.2414 -0.0170  0.2244  1110.5698  0.174759 -349.007595 -348.998180 -348.997236 -349.042274  33.589 -1890.267951 -1902.135401 -1913.397933 -1758.530594
13557    gdb_13558                  CC(C=O)C1CC1O       2.59390    1.948310    1.249140   3.0385   68.10 -0.2457 -0.0408  0.2049   994.0460  0.151914 -384.935365 -384.926772 -384.925828 -384.968536  31.459 -1708.609743 -1719.215273 -1729.291812 -1589.041041
13558    gdb_13559                  CC(C=O)C1CN1C       2.75442    1.656590    1.154100   2.5356   72.55 -0.2306 -0.0239  0.2067  1071.7604  0.162918 -365.038145 -365.028891 -365.027946 -365.072640  32.625 -1760.834180 -1771.913479 -1782.582387 -1635.358735
13559    gdb_13560                  CC(C=O)C1NC1C       2.75807    1.528040    1.112820   2.9533   72.44 -0.2463 -0.0212  0.2251  1112.2533  0.163415 -365.050550 -365.041247 -365.040303 -365.085475  32.736 -1768.618429 -1779.666980 -1790.336515 -1643.412813
13560    gdb_13561                  CC(C=O)C1OC1C       2.85279    1.488390    1.113940   1.2857   68.83 -0.2500 -0.0291  0.2210  1100.0618  0.150585 -384.933444 -384.924221 -384.923276 -384.968389  32.027 -1707.404298 -1717.614497 -1727.690409 -1588.948797
13561    gdb_13562                  CC(C=O)N1CC1C       2.84583    1.617310    1.162700   2.5597   72.63 -0.2380 -0.0219  0.2161  1072.8814  0.162703 -365.042988 -365.033753 -365.032809 -365.077401  32.767 -1763.873206 -1774.964427 -1785.633963 -1638.346305
13562    gdb_13563                  CC1CC1C(O)C=O       4.09158    1.260800    1.060820   2.4069   69.38 -0.2626 -0.0348  0.2278  1125.6665  0.151747 -384.936214 -384.927456 -384.926511 -384.969896  31.650 -1709.142498 -1719.644489 -1729.720401 -1589.894453
13563    gdb_13564                  CC1CC1N(C)C=O       3.50339    1.377290    1.215100   3.8401   73.07 -0.2362  0.0284  0.2646  1072.6568  0.164831 -365.074864 -365.066005 -365.065061 -365.108322  32.006 -1783.875683 -1795.202848 -1805.872383 -1657.749511
13564    gdb_13565                  CC1NC1C(O)C=O       4.18123    1.247000    1.071750   2.4262   65.96 -0.2534 -0.0353  0.2181  1109.3943  0.140526 -400.979566 -400.970971 -400.970026 -401.013197  30.759 -1587.742097 -1597.457191 -1606.940107 -1474.839423
13565    gdb_13566                  CC1OC1C(O)C=O       4.25551    1.247810    1.086530   1.7956   62.22 -0.2715 -0.0424  0.2291  1088.6071  0.127628 -420.861627 -420.853111 -420.852167 -420.895255  30.039 -1526.005252 -1534.881366 -1543.771914 -1419.838259
13566    gdb_13567                  CN(C=O)C1CC1O       3.66965    1.420740    1.227020   4.7265   66.17 -0.2340  0.0309  0.2649  1016.9236  0.141097 -400.995181 -400.986559 -400.985615 -401.028430  30.826 -1597.540650 -1607.238802 -1616.722345 -1484.398267
13567    gdb_13568                  CN1CC1C(O)C=O       4.25188    1.296780    1.092220   2.4605   66.83 -0.2372 -0.0418  0.1954  1080.5104  0.139946 -400.966366 -400.957817 -400.956873 -400.999813  30.623 -1579.458978 -1589.202938 -1598.686482 -1466.440842
13568    gdb_13569                  OC(C=O)C1CC1O       4.21995    1.394280    1.225790   2.5365   61.74 -0.2361 -0.0455  0.1907   984.0552  0.128922 -420.860838 -420.852879 -420.851935 -420.893433  29.584 -1525.510147 -1534.735784 -1543.626332 -1418.694938
13569    gdb_13570                 CC1CC1C(=O)C#C       4.04368    1.298260    1.236560   2.7124   74.29 -0.2596 -0.0564  0.2032  1043.9173  0.128444 -346.576212 -346.567850 -346.566906 -346.609207  30.486 -1620.256476 -1629.230482 -1638.121030 -1514.204317
13570    gdb_13571                 CC1CC1C(=O)C#N       4.05802    1.298990    1.233860   4.3481   68.83 -0.2893 -0.0836  0.2057  1022.1127  0.117836 -362.677467 -362.669390 -362.668446 -362.710342  28.697 -1535.190728 -1543.454394 -1551.751946 -1435.440643
13571    gdb_13572                 CC1CN1C(=N)C#N       3.12217    1.776680    1.345120   3.1791   69.13 -0.2612 -0.0537  0.2075   927.9641  0.118744 -358.830448 -358.822497 -358.821553 -358.863014  28.421 -1470.312573 -1478.654677 -1486.952229 -1370.008397
13572    gdb_13573                 CC1CN1C(=O)C#C       3.85202    1.543760    1.250170   3.4754   70.06 -0.2560 -0.0390  0.2170   975.8224  0.116767 -362.624385 -362.616126 -362.615181 -362.657220  29.521 -1501.881296 -1510.030755 -1518.327679 -1402.106110
13573    gdb_13574                 CC1CN1C(=O)C#N       3.87754    1.541640    1.244460   4.9814   64.90 -0.2826 -0.0640  0.2186   957.3501  0.106211 -378.726040 -378.718063 -378.717119 -378.758776  27.725 -1417.066552 -1424.503788 -1432.208344 -1323.606616
13574    gdb_13575                 CC1NC1C(=O)C#C       4.14749    1.300640    1.226190   3.9644   70.68 -0.2559 -0.0616  0.1942  1029.8841  0.116874 -362.612324 -362.604061 -362.603116 -362.645359  29.688 -1494.312910 -1502.459859 -1510.756783 -1394.663225
13575    gdb_13576                 CC1NC1C(=O)C#N       4.13099    1.302730    1.232260   4.5150   65.31 -0.2795 -0.0898  0.1897  1005.7870  0.106217 -378.712966 -378.704987 -378.704043 -378.745868  27.918 -1408.862499 -1416.298481 -1424.003036 -1315.506730
13576    gdb_13577                 CC1OC1C(=O)C#C       4.14291    1.312990    1.258070   3.6176   66.59 -0.2690 -0.0716  0.1974  1003.0092  0.103977 -382.494244 -382.486064 -382.485119 -382.527234  28.924 -1432.487585 -1439.798065 -1447.501993 -1339.547227
13577    gdb_13578                 CC1OC1C(=O)C#N       4.12999    1.314460    1.263540   3.4358   61.30 -0.2982 -0.1008  0.1974   979.7401  0.093264 -398.593290 -398.585384 -398.584440 -398.626148  27.198 -1346.035670 -1352.628907 -1359.740467 -1259.389855
13578    gdb_13579                 CN1CC1C(=O)C#C       4.33799    1.326840    1.242920   1.7163   72.06 -0.2366 -0.0681  0.1685  1010.5997  0.116554 -362.603532 -362.595311 -362.594366 -362.636419  29.527 -1488.795850 -1496.969155 -1505.266079 -1389.053295
13579    gdb_13580                 CN1CC1C(=O)C#N       4.38581    1.326250    1.234220   3.4325   66.77 -0.2585 -0.0961  0.1624   990.5088  0.105915 -378.703423 -378.695495 -378.694551 -378.736153  27.753 -1402.874181 -1410.342165 -1418.046721 -1309.410480
13580    gdb_13581                 OC1CC1C(=O)C#C       4.53165    1.350810    1.224180   3.2323   68.24 -0.2497 -0.0668  0.1829   983.4300  0.105099 -382.502354 -382.494651 -382.493707 -382.534504  28.606 -1437.576683 -1445.186485 -1452.891040 -1344.109218
13581    gdb_13582                 OC1CC1C(=O)C#N       4.49972    1.352240    1.231910   3.8759   62.83 -0.2717 -0.0921  0.1796   959.4142  0.094390 -398.602155 -398.594703 -398.593759 -398.634178  26.971 -1351.598538 -1358.476664 -1365.588223 -1264.428752
13582    gdb_13583                 CC1CC1C(=O)C=O       3.60960    1.372890    1.243070   1.7448   67.57 -0.2472 -0.0910  0.1563  1026.7972  0.128570 -383.753331 -383.745056 -383.744111 -383.786469  29.405 -1594.724390 -1603.752362 -1612.642282 -1488.505941
13583    gdb_13584                 CC1CN1C(=N)C=O       4.22926    1.394430    1.160800   3.3842   68.65 -0.2470 -0.0728  0.1742  1029.6828  0.129371 -379.903512 -379.895330 -379.894386 -379.936362  29.179 -1528.089209 -1537.174912 -1546.065459 -1421.329848
13584    gdb_13585                 CC1CN1C(=O)C=O       3.44574    1.680320    1.265750   2.5134   63.97 -0.2485 -0.0785  0.1700   952.8215  0.116814 -399.801724 -399.793486 -399.792542 -399.834805  28.547 -1476.487261 -1484.649271 -1492.946822 -1376.610419
13585    gdb_13586                 CC1NC1C(=O)C=O       3.70439    1.379540    1.232360   2.2101   64.17 -0.2470 -0.0966  0.1505  1011.7103  0.117028 -399.788979 -399.780802 -399.779858 -399.822150  28.615 -1468.489659 -1476.689947 -1484.987498 -1368.669293
13586    gdb_13587                 CC1OC1C(=O)C=O       3.71168    1.394950    1.261750   1.8241   60.09 -0.2563 -0.1060  0.1503   985.5841  0.104027 -419.669480 -419.661358 -419.660413 -419.702686  27.936 -1405.773900 -1413.120148 -1420.824076 -1312.713060
13587    gdb_13588                 CN1CC1C(=O)C=O       3.82628    1.407150    1.252220   1.1789   65.48 -0.2384 -0.1005  0.1379   993.0005  0.116669 -399.779495 -399.771360 -399.770416 -399.812522  28.474 -1462.538364 -1470.765007 -1479.062558 -1362.627636
13588    gdb_13589                 OC1CC1C(=O)C=O       3.94381    1.423550    1.248230   1.5595   61.35 -0.2537 -0.0993  0.1544   963.1281  0.105150 -419.678947 -419.671292 -419.670348 -419.711304  27.643 -1411.714527 -1419.353822 -1427.058377 -1318.120933
13589    gdb_13590                  CC1CC1C(=O)CO       4.21834    1.201810    1.113560   3.3390   69.98 -0.2632 -0.0243  0.2389  1129.6363  0.152353 -384.950577 -384.941941 -384.940996 -384.983973  31.504 -1718.155410 -1728.733957 -1738.809869 -1598.727897
13590    gdb_13591                  CC1CN1C(=O)CO       4.17172    1.326400    1.125300   4.1079   66.25 -0.2573  0.0006  0.2579  1076.2440  0.140697 -400.998531 -400.989928 -400.988983 -401.031991  30.605 -1599.642805 -1609.352880 -1618.835796 -1486.632827
13591    gdb_13592                  CC1NC1C(=O)CO       4.36448    1.196000    1.101360   4.0655   66.64 -0.2588 -0.0314  0.2274  1118.3169  0.140815 -400.986182 -400.977665 -400.976721 -401.019562  30.698 -1591.893697 -1601.657737 -1611.141280 -1478.833518
13592    gdb_13593                  CC1OC1C(=O)CO       4.42344    1.202680    1.116930   3.0401   62.82 -0.2708 -0.0438  0.2270  1094.0599  0.127824 -420.867611 -420.859133 -420.858189 -420.901005  30.042 -1529.760265 -1538.660226 -1547.550773 -1423.446436
13593    gdb_13594                  CCC(=O)C1CC1C       4.09861    1.187050    1.105110   2.4795   76.71 -0.2390 -0.0078  0.2312  1194.0777  0.175359 -349.026414 -349.017170 -349.016226 -349.060684  33.411 -1902.077043 -1914.051797 -1925.314329 -1770.083035
13594    gdb_13595                  CCC(=O)C1CC1O       4.42610    1.240390    1.114230   3.1413   69.83 -0.2407 -0.0202  0.2205  1125.3475  0.152152 -384.953105 -384.944535 -384.943591 -384.986591  31.450 -1719.741753 -1730.361715 -1740.438255 -1600.370716
13595    gdb_13596                  CCC(=O)C1CN1C       4.40144    1.199560    1.117000   1.5632   73.95 -0.2263 -0.0219  0.2044  1160.2326  0.163556 -365.054161 -365.045075 -365.044130 -365.088267  32.439 -1770.884364 -1782.069084 -1792.737992 -1645.164818
13596    gdb_13597                  CCC(=O)C1NC1C       4.23447    1.181610    1.093440   3.7087   73.32 -0.2375 -0.0140  0.2235  1182.7069  0.163875 -365.062414 -365.053300 -365.052356 -365.096632  32.593 -1776.063196 -1787.230346 -1797.899881 -1650.413931
13597    gdb_13598                  CCC(=O)C1OC1C       4.26739    1.190420    1.112940   3.2974   69.38 -0.2481 -0.0260  0.2221  1155.8469  0.150918 -384.944946 -384.935885 -384.934941 -384.979193  31.892 -1714.621907 -1724.933762 -1735.010302 -1595.728404
13598    gdb_13599                  CCC(=O)N1CC1C       4.13078    1.307020    1.107580   3.0974   73.28 -0.2407  0.0159  0.2566  1140.8805  0.163654 -365.075094 -365.065881 -365.064937 -365.109748  32.483 -1784.020010 -1795.125036 -1805.794572 -1658.644339
13599    gdb_13600                  CN1CC1C(=O)CO       4.51836    1.216350    1.127180   2.0605   67.37 -0.2416 -0.0385  0.2030  1094.9848  0.140492 -400.977551 -400.969059 -400.968114 -401.010810  30.570 -1586.477666 -1596.257394 -1605.740310 -1473.341559
13600    gdb_13601                  CNC(=O)C1CC1C       4.19125    1.224320    1.144920   3.2941   74.45 -0.2425  0.0328  0.2753  1145.8471  0.165010 -365.091907 -365.082754 -365.081810 -365.125993  32.716 -1794.570318 -1805.712996 -1816.382531 -1668.838223
13601    gdb_13602                  CNC(=O)C1CC1O       4.57526    1.280890    1.144060   4.4249   67.45 -0.2334  0.0207  0.2541  1080.1869  0.141923 -401.019408 -401.010965 -401.010021 -401.052730  30.602 -1612.743311 -1622.553786 -1632.037330 -1499.646736
13602    gdb_13603                  CNC(=O)C1CN1C       4.43419    1.243630    1.171320   2.7604   71.53 -0.2224  0.0180  0.2404  1106.5646  0.153235 -381.120715 -381.111710 -381.110766 -381.154715  31.723 -1664.043426 -1674.389795 -1684.466334 -1544.634739
13603    gdb_13604                  CNC(=O)C1NC1C       4.41246    1.215990    1.116370   4.5398   71.17 -0.2391  0.0253  0.2644  1140.3905  0.153450 -381.127914 -381.118846 -381.117902 -381.162128  31.947 -1668.560864 -1678.867699 -1688.944239 -1549.286463
13604    gdb_13605                  CNC(=O)C1OC1C       3.33892    1.414520    1.303910   2.5215   65.85 -0.2462  0.0192  0.2654  1032.2108  0.140985 -401.016213 -401.007370 -401.006426 -401.050018  30.903 -1610.738419 -1620.297891 -1629.781435 -1497.944932
13605    gdb_13606                  CNC(=O)N1CC1C       4.12189    1.390930    1.170800   3.3255   70.34 -0.2412  0.0502  0.2914  1077.3048  0.153136 -381.135158 -381.126102 -381.125158 -381.169196  31.779 -1673.106539 -1683.420904 -1693.497444 -1553.721697
13606    gdb_13607                  COC(=O)C1CC1C       4.27869    1.263220    1.168920   1.4741   69.99 -0.2654  0.0144  0.2798  1107.6995  0.152756 -384.969525 -384.960725 -384.959780 -385.003212  31.214 -1730.045451 -1740.521086 -1750.596998 -1610.800543
13607    gdb_13608                  COC(=O)C1CC1O       4.61393    1.322060    1.178250   2.5381   62.96 -0.2446  0.0026  0.2472  1040.0606  0.129528 -420.895193 -420.887047 -420.886102 -420.928081  29.334 -1547.068219 -1556.176512 -1565.066432 -1440.436869
13608    gdb_13609                  COC(=O)C1CN1C       4.56786    1.282970    1.187710   1.1526   67.15 -0.2327 -0.0006  0.2321  1071.4394  0.140912 -400.997275 -400.988617 -400.987672 -401.030854  30.266 -1598.854654 -1608.530215 -1618.013131 -1485.919349
13609    gdb_13610                  COC(=O)C1NC1C       3.41172    1.480760    1.270140   1.5613   66.13 -0.2530  0.0075  0.2604  1025.7800  0.141256 -401.005130 -400.996426 -400.995482 -401.038821  30.437 -1603.783737 -1613.430433 -1622.913977 -1490.918713
13610    gdb_13611                  COC(=O)C1OC1C       4.52286    1.264360    1.170430   2.7463   62.72 -0.2716 -0.0062  0.2654  1072.7771  0.128309 -420.888176 -420.879542 -420.878598 -420.921907  29.720 -1542.664988 -1551.467057 -1560.357604 -1436.562629
13611    gdb_13612                  COC(=O)N1CC1C       4.10177    1.441720    1.223680   2.2779   66.25 -0.2533  0.0371  0.2904  1033.1184  0.140810 -401.012190 -401.003414 -401.002470 -401.045976  30.336 -1608.213951 -1617.815466 -1627.299009 -1495.408540
13612    gdb_13613                  OCC(=O)C1CC1O       4.51799    1.257180    1.128800   3.0678   63.17 -0.2537 -0.0353  0.2184  1059.9647  0.128988 -420.876078 -420.868042 -420.867098 -420.908717  29.759 -1535.073384 -1544.250703 -1553.141251 -1428.285785
13613    gdb_13614                   CC(CO)C1CC1C       3.02513    1.291080    1.017960   1.5854   78.22 -0.2545  0.0723  0.3268  1232.2734  0.198821 -350.194054 -350.184265 -350.183320 -350.228511  35.995 -2006.930032 -2020.339899 -2032.787795 -1861.682406
13614    gdb_13615                   CC(CO)C1CC1O       3.10351    1.345530    1.054550   2.7745   71.16 -0.2490  0.0727  0.3216  1160.3812  0.175446 -386.117762 -386.108340 -386.107396 -386.151830  34.634 -1822.722882 -1834.585312 -1845.847844 -1690.346094
13615    gdb_13616                   CC(CO)C1CN1C       3.19620    1.324700    1.048300   0.8309   75.34 -0.2218  0.0745  0.2962  1184.6142  0.187022 -366.224763 -366.215124 -366.214180 -366.259001  35.014 -1877.596034 -1890.210848 -1902.066375 -1738.588358
13616    gdb_13617                   CC(CO)C1OC1C       3.25686    1.245810    1.018260   1.0376   71.21 -0.2550  0.0666  0.3216  1205.3460  0.174777 -386.120827 -386.111222 -386.110278 -386.155442  34.421 -1824.646197 -1836.393793 -1847.656325 -1692.612656
13617    gdb_13618                   CC(CO)N1CC1C       2.95086    1.451830    1.239500   2.8143   75.43 -0.2354  0.0811  0.3165  1100.9781  0.187476 -366.233730 -366.224428 -366.223484 -366.267522  34.492 -1883.222907 -1896.049191 -1907.904719 -1743.935362
13618    gdb_13619                   CC1CC1C(O)CO       3.79985    1.184250    1.017590   2.6228   71.41 -0.2519  0.0645  0.3164  1204.4750  0.175981 -386.122548 -386.113274 -386.112329 -386.156559  34.146 -1825.726140 -1837.681442 -1848.943346 -1693.313584
13619    gdb_13620                   CC1NC1C(O)CO       2.59259    1.650480    1.310700   3.2225   67.62 -0.2412  0.0612  0.3025  1023.7559  0.165391 -402.165126 -402.156422 -402.155478 -402.198203  32.646 -1703.840047 -1715.263849 -1725.933384 -1577.218771
13620    gdb_13621                   CC1OC1C(O)CO       3.94629    1.153950    1.041950   1.3631   64.58 -0.2611  0.0548  0.3160  1172.6063  0.151814 -422.048282 -422.039226 -422.038282 -422.082455  32.506 -1642.790324 -1653.104690 -1663.181229 -1523.594362
13621    gdb_13622                   CCC(C)C1CC1C       3.37448    1.152900    1.011250   0.0908   85.62 -0.2616  0.0855  0.3471  1316.2663  0.222167 -314.271555 -314.261501 -314.260557 -314.306236  37.301 -2191.895840 -2206.917150 -2220.551666 -2033.673838
13622    gdb_13623                   CCC(C)C1CC1O       3.44569    1.190230    1.040450   1.4038   78.54 -0.2525  0.0793  0.3318  1246.0092  0.198671 -350.194828 -350.185109 -350.184165 -350.229255  35.973 -2007.415724 -2020.869517 -2033.318040 -1862.149273
13623    gdb_13624                   CCC(C)C1CN1C       3.53360    1.180990    1.030340   1.2651   82.38 -0.2193  0.0820  0.3014  1272.1917  0.210426 -330.302767 -330.292890 -330.291946 -330.337267  36.294 -2062.877479 -2077.120678 -2090.162198 -1910.919272
13624    gdb_13625                   CCC(C)C1OC1C       3.41789    1.160030    1.043470   1.6933   78.62 -0.2561  0.0835  0.3396  1269.6531  0.197971 -350.200037 -350.190109 -350.189165 -350.235042  35.770 -2010.684418 -2024.007062 -2036.455585 -1865.780667
13625    gdb_13626                   CCC(O)C1CC1C       3.63828    1.177320    1.018580   1.4249   78.67 -0.2552  0.0753  0.3305  1264.5116  0.198577 -350.198775 -350.188878 -350.187933 -350.233456  36.151 -2009.892502 -2023.234598 -2035.682494 -1864.785438
13626    gdb_13627                   CCC(O)C1CC1O       3.86617    1.234110    1.047920   2.7050   71.27 -0.2524  0.0605  0.3129  1183.8502  0.175971 -386.124468 -386.115413 -386.114469 -386.157982  33.984 -1826.930958 -1839.023684 -1850.286215 -1694.206529
13627    gdb_13628                   CCC(O)C1CN1C       3.81860    1.204390    1.041380   1.3295   75.54 -0.2247  0.0706  0.2953  1220.0793  0.186845 -366.230036 -366.220364 -366.219419 -366.264393  35.104 -1880.904889 -1893.498995 -1905.353895 -1741.971887
13628    gdb_13629                   CCC(O)C1NC1C       3.66879    1.166640    1.028600   2.2588   75.38 -0.2430  0.0713  0.3144  1248.0309  0.187284 -366.241619 -366.231842 -366.230898 -366.276462  35.286 -1888.173326 -1900.701543 -1912.557071 -1749.545293
13629    gdb_13630                   CCC(O)C1OC1C       3.60335    1.161480    1.057550   1.0506   71.69 -0.2567  0.0679  0.3246  1224.7891  0.174431 -386.124825 -386.115165 -386.114220 -386.159562  34.557 -1827.154978 -1838.868061 -1850.129965 -1695.197993
13630    gdb_13631                   CN1CC1C(O)CO       3.97732    1.209490    1.042480   1.2952   68.34 -0.2326  0.0581  0.2907  1160.6992  0.164181 -402.153125 -402.144056 -402.143111 -402.186853  33.128 -1696.309312 -1707.504072 -1718.172980 -1570.096544
13631    gdb_13632                   COC(C)C1CC1C       2.80813    1.564510    1.180670   1.1503   79.01 -0.2449  0.0805  0.3255  1133.5263  0.198378 -350.187024 -350.177226 -350.176282 -350.221669  35.574 -2002.518643 -2015.922863 -2028.371387 -1857.388989
13632    gdb_13633                   COC(C)C1CC1O       2.89513    1.662240    1.211370   2.8254   71.58 -0.2222  0.0713  0.2935  1061.8730  0.175372 -386.112465 -386.103292 -386.102348 -386.146259  33.816 -1819.398967 -1831.417647 -1842.680179 -1686.850241
13633    gdb_13634                   COC(C)C1CN1C       2.91213    1.574590    1.219130   1.9815   75.70 -0.2146  0.0764  0.2910  1094.1553  0.186667 -366.218080 -366.208449 -366.207505 -366.252518  34.577 -1873.402392 -1886.022225 -1897.877753 -1734.520217
13634    gdb_13635                   COC(C)C1NC1C       3.47517    1.221130    1.203550   0.8512   75.71 -0.2457  0.0733  0.3190  1163.2774  0.187246 -366.226129 -366.216464 -366.215519 -366.261079  34.641 -1878.453212 -1891.051710 -1902.906610 -1739.892322
13635    gdb_13636                   COC(C)C1OC1C       3.13811    1.483500    1.249000   1.7725   71.60 -0.2522  0.0779  0.3302  1076.3100  0.174366 -386.109963 -386.100404 -386.099460 -386.144461  33.944 -1817.828940 -1829.605401 -1840.867933 -1685.721980
13636    gdb_13637                   OCC(O)C1CC1O       4.01322    1.239300    1.049260   3.9446   64.05 -0.2516  0.0623  0.3138  1126.7942  0.152808 -422.048222 -422.039459 -422.038515 -422.081534  32.582 -1642.752674 -1653.250899 -1663.327439 -1523.016426
13637    gdb_13638                    CC#CCC1CC1C       6.26017    0.794350    0.748850   0.1426   84.47 -0.2382  0.0649  0.3030  1583.9331  0.175175 -311.838514 -311.828694 -311.827750 -311.874994  34.180 -1920.843955 -1932.457891 -1943.720423 -1790.492765
13638    gdb_13639                    CC#CCC1CC1O       6.24808    0.816260    0.770630   1.4656   76.87 -0.2362  0.0674  0.3035  1497.5700  0.151649 -347.761570 -347.752104 -347.751160 -347.797693  32.855 -1736.227669 -1746.286011 -1756.362550 -1618.767397
13639    gdb_13640                    CC#CCC1CN1C       4.43348    0.986890    0.881990   1.1081   80.47 -0.2227  0.0577  0.2804  1367.6802  0.163416 -327.870188 -327.860578 -327.859634 -327.906536  33.149 -1792.115503 -1802.972036 -1813.641572 -1668.058857
13640    gdb_13641                    CC#CCC1NC1C       6.70558    0.792220    0.748820   1.4012   81.30 -0.2341  0.0649  0.2990  1567.2938  0.163816 -327.882194 -327.872480 -327.871535 -327.919003  33.354 -1799.649376 -1810.440649 -1821.109557 -1675.882011
13641    gdb_13642                    CC#CCC1OC1C       6.80971    0.802620    0.762790   1.6163   77.66 -0.2433  0.0589  0.3022  1532.8126  0.150935 -347.765360 -347.755727 -347.754782 -347.801820  32.648 -1738.605928 -1748.559476 -1758.635388 -1621.357127
13642    gdb_13643                    CC#CCN1CC1C       3.51589    1.170620    1.063510   1.6678   79.96 -0.2209  0.0478  0.2687  1217.2514  0.163453 -327.869882 -327.860346 -327.859402 -327.905401  33.230 -1791.923486 -1802.826454 -1813.495990 -1667.346634
13643    gdb_13644                   CC1CC1C#CC#C       5.40367    0.927970    0.842370   1.5768   89.61 -0.2276 -0.0109  0.2167  1350.5081  0.128596 -309.409234 -309.400719 -309.399774 -309.442354  31.304 -1652.152131 -1661.030756 -1669.920676 -1546.434435
13644    gdb_13645                   CC1CC1C#CC#N       5.39709    0.929270    0.843480   5.7890   82.10 -0.2635 -0.0375  0.2260  1318.8429  0.118533 -325.510648 -325.502548 -325.501604 -325.543618  28.930 -1567.186157 -1575.436018 -1583.733570 -1467.751709
13645    gdb_13646                   CC1NC1C#CC#C       5.66975    0.917630    0.833960   2.0387   85.69 -0.2352 -0.0176  0.2176  1342.1797  0.117249 -325.447602 -325.439261 -325.438317 -325.480604  30.363 -1527.624225 -1535.722856 -1544.020407 -1428.209856
13646    gdb_13647                   CC1NC1C#CC#N       5.66229    0.918490    0.834610   6.0393   78.09 -0.2690 -0.0444  0.2246  1311.0300  0.107083 -341.547969 -341.540015 -341.539071 -341.580846  28.071 -1442.001249 -1449.453546 -1457.158102 -1348.885816
13647    gdb_13648                   CC1OC1C#CC#C       5.84530    0.918420    0.837040   1.7749   81.44 -0.2455 -0.0306  0.2149  1320.6182  0.104298 -345.329797 -345.321508 -345.320564 -345.362809  29.693 -1465.971466 -1473.214174 -1480.918730 -1373.300936
13648    gdb_13649                   CC1OC1C#CC#N       5.82981    0.919720    0.837800   4.6633   73.89 -0.2824 -0.0581  0.2244  1289.4624  0.094169 -361.428584 -361.420699 -361.419755 -361.461447  27.371 -1379.357026 -1385.964068 -1393.075628 -1292.970372
13649    gdb_13650                   CN1CC1C#CC#C       5.96089    0.934150    0.856090   0.8257   86.37 -0.2271 -0.0227  0.2043  1309.4541  0.116809 -325.438372 -325.430045 -325.429101 -325.471276  30.265 -1521.832317 -1529.939733 -1538.237285 -1422.356453
13650    gdb_13651                   CN1CC1C#CC#N       5.94660    0.935200    0.857050   4.3468   78.96 -0.2530 -0.0498  0.2032  1278.4536  0.106717 -341.538287 -341.530378 -341.529434 -341.571023  27.913 -1435.925707 -1443.406242 -1451.110797 -1342.721795
13651    gdb_13652                   OC1CC1C#CC#C       5.81214    0.934900    0.853240   1.4683   82.45 -0.2302 -0.0147  0.2155  1296.3187  0.104872 -345.330384 -345.322117 -345.321172 -345.363332  30.070 -1466.339813 -1473.596327 -1481.300255 -1373.629124
13652    gdb_13653                   OC1CC1C#CC#N       5.63991    0.954310    0.867140   4.8027   75.04 -0.2663 -0.0502  0.2161  1248.1040  0.094323 -361.429889 -361.421840 -361.420896 -361.463051  28.005 -1380.175925 -1386.680056 -1393.791615 -1293.976896
13653    gdb_13654                   CC1CC1C#CC=O       5.41077    0.878170    0.805070   4.6247   80.24 -0.2582 -0.0545  0.2037  1393.0940  0.128625 -346.576163 -346.567482 -346.566538 -346.610358  29.973 -1620.225728 -1628.999559 -1637.890106 -1514.926580
13654    gdb_13655                   CC1NC1C#CC=O       5.58743    0.870940    0.801910   4.3327   76.06 -0.2628 -0.0615  0.2014  1380.7358  0.117172 -362.614015 -362.605452 -362.604508 -362.648260  29.125 -1495.374027 -1503.332724 -1511.630275 -1396.483629
13655    gdb_13656                   CC1OC1C#CC=O       5.69697    0.873030    0.806990   3.0806   71.72 -0.2721 -0.0712  0.2009  1357.0610  0.104279 -382.495320 -382.486848 -382.485904 -382.529524  28.405 -1433.162785 -1440.290032 -1447.994588 -1340.984223
13656    gdb_13657                   CN1CC1C#CC=O       5.95848    0.884070    0.814860   3.5347   77.38 -0.2473 -0.0644  0.1829  1353.6007  0.116812 -362.604547 -362.596052 -362.595108 -362.638519  28.948 -1489.432772 -1497.434139 -1505.731691 -1390.371064
13657    gdb_13658                   OC1CC1C#CC=O       5.79706    0.880350    0.811870   3.9822   73.37 -0.2576 -0.0571  0.2005  1341.7176  0.104992 -382.497097 -382.488726 -382.487782 -382.531026  28.679 -1434.277869 -1441.468494 -1449.173050 -1341.926741
13658    gdb_13659                    CC1CC1CCC#C       5.07876    0.875130    0.801550   0.9170   81.63 -0.2541  0.0590  0.3132  1455.0912  0.175273 -311.828766 -311.819472 -311.818528 -311.863133  34.049 -1914.726997 -1926.671003 -1937.933535 -1783.049881
13659    gdb_13660                    CC1CC1CCC#N       5.12967    0.874330    0.802640   4.2986   76.56 -0.2821  0.0386  0.3206  1423.3073  0.165149 -327.937877 -327.928981 -327.928036 -327.972019  31.889 -1834.590960 -1845.895535 -1856.564443 -1709.150028
13660    gdb_13661                    CC1CC1NCC#N       4.94840    0.956440    0.866380   4.3485   73.37 -0.2343  0.0244  0.2587  1325.6978  0.153479 -343.969785 -343.960992 -343.960048 -344.003897  31.382 -1706.009346 -1716.489374 -1726.565913 -1586.926963
13661    gdb_13662                    CC1CC1OCC#C       3.96692    1.226280    1.120910   0.8988   73.48 -0.2465  0.0326  0.2791  1131.4956  0.151247 -347.740750 -347.731861 -347.730917 -347.774687  32.329 -1723.162932 -1733.583346 -1743.659886 -1604.330925
13662    gdb_13663                    CC1CC1OCC#N       3.95643    1.249180    1.145060   3.1681   68.73 -0.2660  0.0114  0.2775  1093.8218  0.140951 -363.847715 -363.839187 -363.838242 -363.881454  30.295 -1641.680261 -1651.438026 -1660.920942 -1529.101381
13663    gdb_13664                    CC1CN1CCC#C       5.27081    0.918030    0.835800   1.4412   78.51 -0.2281  0.0578  0.2859  1388.1860  0.163412 -327.863488 -327.854374 -327.853430 -327.897631  33.096 -1787.911193 -1799.078971 -1809.748506 -1662.470889
13664    gdb_13665                    CC1CN1CCC#N       5.35890    0.914200    0.834310   4.2449   73.52 -0.2423  0.0369  0.2792  1360.2664  0.153195 -343.972321 -343.963579 -343.962635 -344.006301  30.988 -1707.600709 -1718.112739 -1728.189279 -1588.435495
13665    gdb_13666                    CC1NC1CCC#N       5.36626    0.884180    0.818090   5.1444   73.38 -0.2600  0.0398  0.2998  1387.4329  0.153901 -343.981892 -343.973134 -343.972190 -344.016049  31.003 -1713.606597 -1724.108588 -1734.185127 -1594.552452
13666    gdb_13667                    CC1OC1CCC#C       5.49803    0.889280    0.824930   1.7989   74.63 -0.2597  0.0561  0.3159  1393.3020  0.151094 -347.756394 -347.747291 -347.746346 -347.790884  32.464 -1732.979683 -1743.265810 -1753.341722 -1614.494688
13667    gdb_13668                    CC1OC1CCC#N       5.50706    0.894500    0.832470   4.1986   69.58 -0.2770  0.0354  0.3124  1354.5906  0.140966 -363.864925 -363.856240 -363.855296 -363.899102  30.302 -1652.479691 -1662.138937 -1671.622480 -1540.175660
13668    gdb_13669                    CN1CC1CCC#C       5.05892    0.947130    0.873670   0.8122   78.16 -0.2265  0.0542  0.2807  1340.4785  0.163530 -327.859673 -327.850626 -327.849682 -327.893731  33.010 -1785.517246 -1796.727067 -1807.396602 -1660.023604
13669    gdb_13670                    CN1CC1CCC#N       5.08036    0.949270    0.874120   3.2299   73.11 -0.2382  0.0334  0.2715  1309.2903  0.153335 -343.968181 -343.959511 -343.958567 -344.002075  30.888 -1705.002821 -1715.560033 -1725.636572 -1585.783641
13670    gdb_13671                    OC1CC1CCC#C       5.22646    0.896300    0.821780   2.0559   74.38 -0.2534  0.0600  0.3133  1380.3940  0.151762 -347.751218 -347.742279 -347.741335 -347.785189  32.733 -1729.731696 -1740.120735 -1750.197275 -1610.921025
13671    gdb_13672                    OC1CC1CCC#N       5.27060    0.897100    0.824200   5.3688   69.33 -0.2688  0.0398  0.3086  1347.2822  0.141628 -363.860407 -363.851868 -363.850923 -363.894165  30.562 -1649.644605 -1659.395467 -1668.878383 -1537.077648
13672    gdb_13673                    OC1CC1NCC#N       5.05256    0.997050    0.903080   5.5503   66.20 -0.2327  0.0269  0.2596  1240.6295  0.130056 -379.893369 -379.884999 -379.884055 -379.926916  29.929 -1521.724385 -1530.692116 -1539.582664 -1415.402398
13673    gdb_13674                    OC1CC1OCC#C       3.96885    1.267430    1.162040   2.4505   65.90 -0.2382  0.0214  0.2596  1060.4756  0.127632 -383.661557 -383.653001 -383.652057 -383.695376  31.040 -1537.135379 -1545.987021 -1554.877568 -1431.344264
13674    gdb_13675                    OC1CC1OCC#N       4.00032    1.284790    1.178030   3.4792   61.24 -0.2510 -0.0002  0.2508  1027.7776  0.117219 -399.767244 -399.759001 -399.758057 -399.800781  29.108 -1454.850751 -1463.009623 -1471.307175 -1355.260053
13675    gdb_13676                    CC1CC1CCC=O       5.43014    0.806150    0.753980   2.9280   76.91 -0.2463 -0.0185  0.2278  1517.1925  0.175122 -349.006213 -348.996896 -348.995952 -349.041367  32.831 -1889.400734 -1901.329680 -1912.592211 -1757.961443
13676    gdb_13677                    CC1CC1CNC=O       5.11300    0.922540    0.843830   3.8420   74.11 -0.2450  0.0353  0.2803  1376.9535  0.165269 -365.078913 -365.069912 -365.068967 -365.113746  31.895 -1786.416467 -1797.654525 -1808.323433 -1661.153120
13677    gdb_13678                    CC1CC1COC=O       5.12547    0.946140    0.911250   4.4017   69.65 -0.2734  0.0112  0.2845  1301.7209  0.152424 -384.950015 -384.941232 -384.940288 -384.984503  30.764 -1717.802750 -1728.289053 -1738.365592 -1599.060477
13678    gdb_13679                    CC1CC1OCC=O       4.78336    0.984420    0.888330   2.7489   69.26 -0.2526 -0.0285  0.2241  1301.1347  0.150663 -384.921426 -384.912392 -384.911447 -384.956231  31.394 -1699.862895 -1710.191693 -1720.267605 -1581.319542
13679    gdb_13680                    CC1CN1CCC=O       5.28518    0.855990    0.804650   2.8375   73.75 -0.2333 -0.0213  0.2119  1432.7941  0.163236 -365.040203 -365.031060 -365.030116 -365.075166  31.909 -1762.125593 -1773.274546 -1783.944081 -1636.943823
13680    gdb_13681                    CC1NC1CNC=O       5.65513    0.922010    0.871030   3.6580   70.76 -0.2448  0.0355  0.2803  1335.8489  0.154155 -381.123602 -381.114802 -381.113858 -381.158302  30.887 -1665.855045 -1676.330053 -1686.406592 -1546.885614
13681    gdb_13682                    CC1NC1COC=O       5.06151    1.002210    0.961960   4.9185   66.23 -0.2628  0.0136  0.2765  1234.7978  0.141374 -400.994159 -400.985605 -400.984660 -401.028162  29.850 -1596.899336 -1606.640158 -1616.123074 -1484.230095
13682    gdb_13683                    CC1OC1CCC=O       5.93100    0.820630    0.776870   3.0771   69.99 -0.2509 -0.0219  0.2290  1450.4899  0.151079 -384.933736 -384.924656 -384.923711 -384.968810  31.208 -1707.587531 -1717.887464 -1727.963376 -1589.212978
13683    gdb_13684                    CC1OC1CNC=O       5.86747    0.923190    0.873530   2.7984   67.13 -0.2532  0.0291  0.2823  1316.6834  0.141167 -401.006450 -400.997713 -400.996768 -401.041141  30.237 -1604.612049 -1614.238037 -1623.720953 -1492.374534
13684    gdb_13685                    CC1OC1COC=N       5.17215    1.028520    0.973890   4.2645   67.32 -0.2579  0.0249  0.2827  1227.2244  0.140557 -400.972445 -400.963738 -400.962794 -401.006685  30.228 -1583.273605 -1592.918419 -1602.401962 -1470.753084
13685    gdb_13686                    CC1OC1COC=O       5.16714    1.017970    0.976060   5.3147   62.61 -0.2727  0.0070  0.2798  1206.5027  0.128289 -420.875574 -420.867037 -420.866093 -420.909711  29.234 -1534.757120 -1543.620057 -1552.510604 -1428.909529
13686    gdb_13687                    CN1CC1CCC=O       4.68134    0.933960    0.840570   2.2843   73.36 -0.2303 -0.0233  0.2070  1361.7382  0.163448 -365.036974 -365.027947 -365.027003 -365.071655  31.771 -1760.099367 -1771.321110 -1781.990646 -1634.740639
13687    gdb_13688                    CN1CC1CNC=O       3.65008    1.384630    1.145700   2.9906   69.41 -0.2279  0.0276  0.2555  1066.1467  0.153471 -381.109629 -381.100860 -381.099915 -381.143979  30.900 -1657.086862 -1667.581322 -1677.657234 -1537.897802
13688    gdb_13689                    CN1CC1COC=O       4.40342    1.134440    0.978980   4.2957   66.55 -0.2420  0.0051  0.2471  1175.6044  0.140524 -400.979841 -400.971228 -400.970284 -401.014398  29.740 -1587.914662 -1597.618461 -1607.102005 -1475.593061
13689    gdb_13690                    OC1CC1CCC=O       5.04994    0.843630    0.798930   3.4714   69.51 -0.2445 -0.0170  0.2275  1416.7939  0.151684 -384.928799 -384.919869 -384.918924 -384.963471  31.486 -1704.489519 -1714.883578 -1724.959490 -1585.862708
13690    gdb_13691                    OC1CC1CNC=O       5.29980    0.942480    0.875850   5.0915   66.79 -0.2449  0.0370  0.2819  1295.7000  0.141661 -401.001307 -400.992637 -400.991693 -401.036131  30.590 -1601.384770 -1611.052801 -1620.536345 -1489.230714
13691    gdb_13692                    OC1CC1COC=N       6.15125    0.882230    0.826370   3.3116   67.95 -0.2540  0.0273  0.2813  1363.4885  0.140902 -400.968902 -400.960057 -400.959113 -401.004085  30.559 -1581.050341 -1590.608558 -1600.092102 -1469.121561
13692    gdb_13693                    OC1CC1COC=O       6.50532    0.885850    0.837040   4.5635   63.20 -0.2720  0.0131  0.2851  1318.6085  0.128950 -420.872854 -420.864397 -420.863453 -420.907180  29.398 -1533.050295 -1541.963433 -1550.853981 -1427.321304
13693    gdb_13694                    OC1CC1OCC=O       5.13262    1.005220    0.913140   2.5600   62.00 -0.2411 -0.0353  0.2058  1232.3498  0.127097 -420.841227 -420.832556 -420.831612 -420.875732  30.052 -1513.204068 -1521.982919 -1530.873466 -1407.587401
13694    gdb_13695                    CN=COC1CC1C       5.57026    0.928110    0.864070   2.7105   77.03 -0.2449  0.0255  0.2704  1398.3112  0.163342 -365.043783 -365.034569 -365.033624 -365.078348  32.462 -1764.372075 -1775.476475 -1786.145383 -1638.940556
13695    gdb_13696                    CN=COC1CC1O       5.01656    1.050630    0.943420   2.2755   69.33 -0.2390  0.0174  0.2565  1254.2167  0.139668 -400.963397 -400.954540 -400.953596 -400.997811  31.190 -1577.595904 -1587.146591 -1596.630135 -1465.184569
13696    gdb_13697                    CC1CC1C#CCO       4.30751    0.929630    0.818620   1.9380   78.66 -0.2378  0.0328  0.2706  1413.2700  0.152374 -347.760782 -347.751514 -347.750570 -347.795947  32.588 -1735.733192 -1745.915781 -1755.992320 -1617.671766
13697    gdb_13698                    CC1NC1C#CCO       4.40780    0.924880    0.811900   2.8857   75.07 -0.2435  0.0231  0.2666  1401.4677  0.140911 -363.799885 -363.790738 -363.789793 -363.835206  31.733 -1611.666505 -1621.035842 -1630.518758 -1500.080345
13698    gdb_13699                    CC1OC1C#CCO       4.44388    0.934370    0.817470   2.4065   71.03 -0.2551  0.0104  0.2656  1373.5861  0.128091 -383.682684 -383.673655 -383.672711 -383.717822  30.973 -1550.392761 -1558.947592 -1567.838139 -1445.429331
13699    gdb_13700                    CCC#CC1CC1C       4.97296    0.853060    0.775950   0.1559   86.38 -0.2241  0.0539  0.2781  1548.1709  0.175821 -311.842462 -311.832947 -311.832002 -311.877843  33.913 -1923.321360 -1935.126687 -1946.388591 -1792.280538
13700    gdb_13701                    CCC#CC1CC1O       5.07141    0.891240    0.810850   1.7128   78.98 -0.2374  0.0413  0.2787  1449.4790  0.152014 -347.764908 -347.755656 -347.754712 -347.799734  32.728 -1738.322294 -1748.514923 -1758.591462 -1620.048143
13701    gdb_13702                    CCC#CC1CN1C       5.37483    0.860790    0.788630   1.5323   83.09 -0.2185  0.0398  0.2582  1503.8739  0.163973 -327.872951 -327.863581 -327.862637 -327.908244  32.921 -1793.849311 -1804.856446 -1815.525982 -1669.130642
13702    gdb_13703                    CCC#CC1NC1C       5.21346    0.842880    0.768520   1.2815   82.93 -0.2312  0.0458  0.2770  1541.0924  0.164387 -327.882316 -327.872924 -327.871980 -327.917683  33.062 -1799.725932 -1810.719263 -1821.388798 -1675.053699
13703    gdb_13704                    CCC#CC1OC1C       5.38640    0.842730    0.771050   2.0379   78.96 -0.2431  0.0309  0.2740  1519.1730  0.151512 -347.765723 -347.756424 -347.755480 -347.800943  32.347 -1738.833714 -1748.996850 -1759.073389 -1620.806801
13704    gdb_13705                    CN1CC1C#CCO       4.81548    0.909420    0.823260   1.1138   75.57 -0.2284  0.0198  0.2482  1389.7180  0.140560 -363.790600 -363.781507 -363.780563 -363.825674  31.569 -1605.840084 -1615.243307 -1624.726850 -1494.098929
13705    gdb_13706                    OCC#CC1CC1O       4.66062    0.904650    0.853890   2.3058   71.40 -0.2446  0.0210  0.2656  1354.9669  0.128479 -383.682503 -383.673457 -383.672513 -383.717613  31.425 -1550.279182 -1558.823345 -1567.713892 -1445.298182
13706    gdb_13707                    COC=NC1CC1C       5.65201    0.875190    0.809440   2.7508   79.94 -0.2254  0.0226  0.2480  1465.2774  0.163410 -365.044874 -365.035534 -365.034590 -365.079718  32.565 -1765.056688 -1776.082021 -1786.751556 -1639.800244
13707    gdb_13708                    COC=NC1CC1O       5.97439    0.895370    0.826400   4.5117   72.38 -0.2278  0.0078  0.2356  1389.1868  0.140055 -400.968211 -400.959329 -400.958384 -401.002779  31.024 -1580.616732 -1590.151732 -1599.634648 -1468.302034
13708    gdb_13709                     CC1CC1CCCO       5.46427    0.747260    0.702370   1.3684   79.26 -0.2608  0.0809  0.3417  1654.3821  0.199160 -350.191740 -350.181877 -350.180933 -350.227086  35.322 -2005.477976 -2018.841408 -2031.289931 -1860.788206
13709    gdb_13710                     CC1CC1OCCO       3.58873    1.207610    1.066530   1.9646   72.00 -0.2473  0.0776  0.3248  1188.5079  0.175682 -386.113469 -386.104276 -386.103332 -386.147899  33.278 -1820.028986 -1832.035116 -1843.297647 -1687.879356
13710    gdb_13711                     CC1CN1CCCO       5.72866    0.781580    0.731120   2.2903   76.25 -0.2212  0.0802  0.3014  1580.6480  0.187260 -366.225767 -366.216053 -366.215109 -366.260994  34.400 -1878.226053 -1890.793804 -1902.649331 -1739.838984
13711    gdb_13712                     CC1OC1CCCO       5.80781    0.759550    0.723130   2.8540   72.45 -0.2579  0.0785  0.3364  1588.7178  0.175072 -386.119560 -386.109929 -386.108985 -386.154798  33.734 -1823.851143 -1835.582424 -1846.844956 -1692.208540
13712    gdb_13713                     CCCCC1CC1C       5.30739    0.749690    0.705030   0.1092   86.57 -0.2609  0.0920  0.3528  1725.4016  0.222597 -314.271811 -314.261755 -314.260811 -314.307236  36.586 -2192.056482 -2207.076537 -2220.711053 -2034.301347
13713    gdb_13714                     CCCCC1CC1O       5.38696    0.765960    0.721510   1.2954   79.32 -0.2515  0.0823  0.3337  1643.0621  0.198980 -350.194524 -350.184774 -350.183829 -350.229787  35.313 -2007.224961 -2020.659301 -2033.107197 -1862.483108
13714    gdb_13715                     CCCCC1CN1C       4.61265    0.849850    0.780080   1.2762   83.06 -0.2197  0.0839  0.3036  1564.0563  0.210933 -330.303164 -330.293379 -330.292435 -330.338153  35.532 -2063.126600 -2077.427530 -2090.469050 -1911.475245
13715    gdb_13716                     CCCCC1OC1C       5.59553    0.763240    0.727770   1.7228   79.75 -0.2563  0.0926  0.3490  1656.1647  0.198528 -350.199923 -350.190089 -350.189144 -350.235336  34.991 -2010.612882 -2023.994511 -2036.442408 -1865.965155
13716    gdb_13717                     CCCCN1CC1C       5.56657    0.783460    0.733020   1.1511   83.56 -0.2193  0.0906  0.3099  1651.5880  0.210699 -330.306366 -330.296452 -330.295508 -330.341754  35.660 -2065.135884 -2079.355866 -2092.397385 -1913.734905
13717    gdb_13718                     CCCOC1CC1C       5.06888    0.867250    0.805140   0.8631   79.93 -0.2397  0.0931  0.3328  1527.9080  0.198452 -350.191045 -350.181244 -350.180300 -350.226299  35.041 -2005.041857 -2018.444194 -2030.892718 -1860.294356
13718    gdb_13719                     CCCOC1CC1O       4.81629    0.951590    0.869940   1.7726   72.31 -0.2273  0.0752  0.3024  1390.3122  0.175154 -386.111635 -386.102346 -386.101402 -386.146251  33.533 -1818.878135 -1830.824023 -1842.086555 -1686.845221
13719    gdb_13720                     CCOCC1CC1C       5.55629    0.821650    0.768810   0.9138   80.38 -0.2464  0.0905  0.3368  1577.7465  0.198685 -350.189228 -350.179429 -350.178485 -350.224528  34.886 -2003.901673 -2017.305266 -2029.753789 -1859.183038
13720    gdb_13721                     CCOCC1CC1O       5.59039    0.844750    0.792640   1.0515   73.02 -0.2429  0.0798  0.3227  1491.5474  0.175065 -386.112068 -386.102552 -386.101608 -386.147336  33.624 -1819.149846 -1830.953290 -1842.215822 -1687.526068
13721    gdb_13722                     CCOCC1CN1C       4.58050    0.979990    0.882250   2.0406   76.84 -0.2235  0.0818  0.3053  1388.0492  0.186928 -366.221243 -366.211665 -366.210721 -366.256288  33.835 -1875.387203 -1888.040294 -1899.895822 -1736.885926
13722    gdb_13723                     CCOCC1NC1C       5.96666    0.812960    0.762570   1.3311   77.10 -0.2442  0.0804  0.3246  1569.2658  0.187291 -366.232454 -366.222755 -366.221811 -366.267714  34.092 -1882.422206 -1894.999369 -1906.854896 -1744.055844
13723    gdb_13724                     CCOCC1OC1C       6.16885    0.816050    0.768310   2.4266   73.42 -0.2526  0.0865  0.3391  1544.5653  0.174344 -386.115427 -386.105795 -386.104851 -386.150751  33.397 -1821.257649 -1832.988302 -1844.250834 -1689.669011
13724    gdb_13725                     CN1CC1CCCO       4.73931    0.848270    0.779250   2.5075   75.84 -0.2209  0.0780  0.2989  1496.0404  0.187449 -366.222988 -366.213391 -366.212447 -366.257898  34.287 -1876.482206 -1889.123375 -1900.978902 -1737.896216
13725    gdb_13726                     COCCC1CC1C       5.50244    0.788300    0.739670   0.9562   80.00 -0.2492  0.0916  0.3407  1614.2538  0.198787 -350.184973 -350.175127 -350.174183 -350.220366  34.822 -2001.231623 -2014.605722 -2027.054245 -1856.571345
13726    gdb_13727                     COCCC1CC1O       5.61108    0.805730    0.757290   2.1434   72.76 -0.2473  0.0809  0.3282  1533.9294  0.175201 -386.107379 -386.097865 -386.096921 -386.142449  33.535 -1816.207456 -1828.012156 -1839.274687 -1684.459432
13727    gdb_13728                     COCCC1CN1C       4.86687    0.890570    0.814750   0.6292   76.58 -0.2233  0.0851  0.3084  1464.3723  0.187117 -366.216095 -366.206530 -366.205586 -366.250992  33.777 -1872.156786 -1884.818035 -1896.673563 -1733.562638
13728    gdb_13729                     COCCC1OC1C       5.81811    0.802880    0.764070   1.0329   73.13 -0.2530  0.0934  0.3465  1546.1085  0.174747 -386.112629 -386.103031 -386.102087 -386.147921  33.211 -1819.501879 -1831.253867 -1842.516399 -1687.893161
13729    gdb_13730                     COCCN1CC1C       5.80345    0.822700    0.767490   0.7669   76.88 -0.2238  0.0932  0.3170  1546.6172  0.186999 -366.218734 -366.209078 -366.208134 -366.253859  33.869 -1873.812783 -1886.416928 -1898.272456 -1735.361707
13730    gdb_13731                     OCCCC1CC1O       5.54121    0.764040    0.719280   1.0657   72.02 -0.2525  0.0794  0.3320  1571.8231  0.175586 -386.114539 -386.105002 -386.104058 -386.149623  34.037 -1820.700421 -1832.490687 -1843.753219 -1688.961181
13731    gdb_13732                     OCCOC1CC1O       3.06035    1.687570    1.394490   2.2584   64.24 -0.2458  0.0676  0.3134   954.1948  0.153062 -422.035359 -422.027019 -422.026075 -422.068212  31.085 -1634.681025 -1645.444687 -1655.521227 -1514.656751
13732    gdb_13733                 CC(=O)C1CC1C#C       3.07255    1.644840    1.344450   2.8199   72.14 -0.2423 -0.0173  0.2250   973.9101  0.127806 -346.580553 -346.572026 -346.571082 -346.613889  30.842 -1622.980492 -1631.850960 -1640.741507 -1517.142314
13733    gdb_13734                 CC(=O)C1CC1C#N       3.17824    1.645580    1.346030   5.8626   66.78 -0.2616 -0.0340  0.2276   950.3089  0.117562 -362.687093 -362.678941 -362.677997 -362.720276  28.702 -1541.231130 -1549.447733 -1557.745284 -1441.674317
13734    gdb_13735                 CC(=O)C1NC1C#C       3.08715    1.593330    1.338590   2.6505   68.37 -0.2422 -0.0220  0.2202   955.7565  0.116372 -362.616621 -362.608273 -362.607329 -362.649810  30.006 -1497.009316 -1505.102927 -1513.400478 -1397.456268
13735    gdb_13736                 CC(=O)C1NC1C#N       3.15547    1.612460    1.341870   4.0977   62.99 -0.2589 -0.0390  0.2198   928.9370  0.106024 -378.721084 -378.713078 -378.712134 -378.754199  27.952 -1413.956617 -1421.375656 -1429.080211 -1320.734508
13736    gdb_13737                 CC(=O)C1OC1C#C       3.23041    1.627690    1.347420   3.5258   64.72 -0.2517 -0.0334  0.2183   944.1850  0.103240 -382.493140 -382.484774 -382.483830 -382.526580  29.278 -1431.794815 -1438.988579 -1446.693134 -1339.136836
13737    gdb_13738                 CC(=O)C1OC1C#N       3.36447    1.633740    1.343140   5.7175   59.64 -0.2704 -0.0530  0.2174   921.2406  0.092825 -398.595638 -398.587614 -398.586670 -398.628955  27.288 -1347.509062 -1354.028253 -1361.139812 -1261.151273
13738    gdb_13739                 CC(=O)N1CC1C#C       3.34773    1.685220    1.313560   3.2656   68.77 -0.2481  0.0051  0.2532   949.3908  0.116026 -362.626015 -362.617512 -362.616568 -362.659520  29.915 -1502.904135 -1510.900482 -1519.198034 -1403.549380
13739    gdb_13740                 CC(=O)N1CC1C#N       3.43749    1.698030    1.319720   5.4619   63.67 -0.2669 -0.0131  0.2538   923.7769  0.105740 -378.730228 -378.722118 -378.721174 -378.763403  27.839 -1419.694559 -1427.048337 -1434.752893 -1326.510100
13740    gdb_13741                 NC(=O)C1CC1C#C       3.10591    1.670440    1.368020   3.5329   68.33 -0.2440  0.0166  0.2606   938.1586  0.117768 -362.650747 -362.642539 -362.641595 -362.683548  30.340 -1518.423688 -1526.605150 -1534.902702 -1418.627167
13741    gdb_13742                 NC(=O)C1CC1C#N       3.21787    1.675110    1.369930   6.3442   63.18 -0.2639  0.0002  0.2641   913.4036  0.107458 -378.757932 -378.750055 -378.749111 -378.790634  28.256 -1437.079069 -1444.579056 -1452.283612 -1343.597798
13742    gdb_13743                 NC(=O)C1NC1C#C       3.09916    1.667840    1.401950   3.0916   64.09 -0.2418  0.0096  0.2514   911.1242  0.106391 -378.691052 -378.683022 -378.682078 -378.723640  29.411 -1395.111267 -1402.515245 -1410.219801 -1301.558460
13743    gdb_13744                 NC(=O)C1NC1C#N       3.16416    1.675330    1.412780   4.3797   59.05 -0.2581 -0.0106  0.2474   885.7633  0.096046 -394.795677 -394.788016 -394.787072 -394.828065  27.355 -1312.160225 -1318.906574 -1326.018133 -1224.859290
13744    gdb_13745                 NC(=O)C1OC1C#C       3.17484    1.679630    1.418860   2.6132   60.16 -0.2526 -0.0055  0.2471   889.5665  0.093495 -398.571040 -398.563075 -398.562131 -398.603580  28.717 -1332.073595 -1338.629809 -1345.741369 -1245.228232
13745    gdb_13746                 NC(=O)C1OC1C#N       3.22459    1.696410    1.433770   2.5541   55.25 -0.2692 -0.0280  0.2412   863.0789  0.083096 -414.673301 -414.665700 -414.664756 -414.705630  26.700 -1247.639122 -1253.534569 -1260.053132 -1167.038728
13746    gdb_13747                 NC(=O)N1CC1C#C       3.36767    1.763310    1.348820   3.5054   64.78 -0.2498  0.0261  0.2760   905.3434  0.106117 -378.691230 -378.683265 -378.682320 -378.723705  29.188 -1395.222963 -1402.667730 -1410.371658 -1301.599248
13747    gdb_13748                 NC(=O)N1CC1C#N       3.49838    1.770980    1.347330   6.2141   59.73 -0.2687  0.0080  0.2767   881.2772  0.095740 -394.795906 -394.788275 -394.787331 -394.828235  27.186 -1312.303924 -1319.069099 -1326.180658 -1224.965966
13748    gdb_13749                 CC(=O)C1CC1C=O       3.42990    1.353320    1.204550   4.1936   67.29 -0.2421 -0.0382  0.2039  1049.0353  0.128087 -383.761636 -383.753166 -383.752222 -383.795390  29.659 -1599.935852 -1608.841460 -1617.732007 -1494.103949
13749    gdb_13750                 CC(=O)C1CN1C=O       4.29655    1.456890    1.223000   5.2641   64.37 -0.2514 -0.0408  0.2105   984.3818  0.116629 -399.809925 -399.801687 -399.800743 -399.843294  28.442 -1481.633463 -1489.795472 -1498.093024 -1381.937343
13750    gdb_13751                 CC(=O)C1NC1C=O       3.66144    1.403130    1.183420   5.0902   63.87 -0.2451 -0.0455  0.1996  1026.1487  0.116363 -399.794802 -399.786390 -399.785446 -399.829552  28.882 -1472.143644 -1480.196467 -1488.494019 -1373.314114
13751    gdb_13752                 CC(=O)C1OC1C=O       3.51052    1.390880    1.235240   3.9434   59.82 -0.2588 -0.0595  0.1993  1003.1093  0.103423 -419.673865 -419.665569 -419.664625 -419.707641  28.206 -1408.525527 -1415.762588 -1423.467143 -1315.822367
13752    gdb_13753                 CC(=O)N1CC1C=O       3.15382    1.876450    1.549330   3.7111   63.32 -0.2493 -0.0470  0.2024   867.1254  0.116329 -399.807095 -399.798753 -399.797809 -399.840496  28.551 -1479.857612 -1487.954361 -1496.251912 -1380.181573
13753    gdb_13754                 NC(=O)C1CC1C=O       3.48552    1.380390    1.227180   4.8959   63.59 -0.2390 -0.0206  0.2185  1007.2966  0.117978 -399.833177 -399.824948 -399.824004 -399.866359  29.257 -1496.224302 -1504.391959 -1512.689511 -1396.410838
13754    gdb_13755                 NC(=O)C1CN1C=O       4.25498    1.501320    1.260780   6.4559   60.67 -0.2486 -0.0060  0.2426   937.4140  0.106440 -415.881542 -415.873487 -415.872543 -415.914515  28.092 -1377.969603 -1385.357267 -1393.061822 -1284.402364
13755    gdb_13756                 NC(=O)C1NC1C=O       3.70261    1.439370    1.203180   6.1594   60.20 -0.2408 -0.0264  0.2144   983.3820  0.106206 -415.866212 -415.858000 -415.857056 -415.900071  28.530 -1368.349890 -1375.639035 -1383.343590 -1275.338624
13756    gdb_13757                 NC(=O)C1OC1C=O       3.72975    1.428530    1.228100   5.2615   56.45 -0.2526 -0.0425  0.2101   964.7016  0.093291 -435.745820 -435.737690 -435.736746 -435.779580  27.817 -1305.073765 -1311.525813 -1318.637372 -1218.737940
13757    gdb_13758                 NC(=O)N1CC1C=O       3.22512    1.925910    1.560240   3.8539   59.37 -0.2485 -0.0398  0.2087   834.7364  0.106228 -415.871967 -415.864029 -415.863085 -415.904706  28.002 -1371.961205 -1379.422287 -1387.126842 -1278.247128
13758    gdb_13759         [O-]C(=O)C1CN1C=[NH2+]       3.81259    2.088150    1.542870   2.7387   57.04 -0.2624 -0.0006  0.2618   795.2477  0.109069 -415.868830 -415.862249 -415.861305 -415.899466  25.226 -1369.992709 -1378.305321 -1386.009876 -1274.958981
13759    gdb_13760                  CC(C)C1CC1C#C       2.97660    1.484090    1.173040   0.7433   81.45 -0.2404  0.0503  0.2907  1110.2566  0.174880 -311.834000 -311.824778 -311.823834 -311.867522  34.669 -1918.011379 -1930.000566 -1941.263097 -1785.804018
13760    gdb_13761                  CC(C)C1CC1C#N       3.01296    1.497510    1.183850   4.0911   76.04 -0.2850  0.0312  0.3162  1081.5661  0.164736 -327.942557 -327.933707 -327.932763 -327.975959  32.466 -1837.527702 -1848.861142 -1859.530678 -1711.622414
13761    gdb_13762                  CC(C)C1NC1C#C       3.06767    1.459920    1.171640   1.5334   78.03 -0.2447  0.0369  0.2816  1098.5798  0.163564 -327.873307 -327.864226 -327.863282 -327.906870  33.725 -1794.072704 -1805.261189 -1815.930725 -1668.268445
13762    gdb_13763                  CC(C)C1NC1C#N       3.10458    1.468790    1.181210   4.6169   72.72 -0.2751  0.0158  0.2909  1071.2352  0.153285 -343.980048 -343.971324 -343.970380 -344.013451  31.634 -1712.449471 -1722.972797 -1733.049336 -1592.922184
13763    gdb_13764                  CC(C)C1OC1C#C       3.12651    1.444520    1.189110   1.7222   74.14 -0.2597  0.0204  0.2802  1081.1694  0.150697 -347.755660 -347.746628 -347.745684 -347.789323  32.999 -1732.519091 -1742.849772 -1752.926311 -1613.515147
13764    gdb_13765                  CC(C)C1OC1C#N       3.15447    1.459890    1.200470   3.6578   68.96 -0.2952 -0.0029  0.2923  1052.4555  0.140367 -363.860270 -363.851586 -363.850642 -363.893768  30.953 -1649.558636 -1659.218510 -1668.702053 -1536.828527
13765    gdb_13766                  CC(C)N1CC1C#C       3.25648    1.492110    1.265860   0.8618   78.49 -0.2238  0.0338  0.2576  1050.8899  0.163104 -327.862200 -327.853253 -327.852308 -327.895484  33.695 -1787.102961 -1798.375533 -1809.044441 -1661.123627
13766    gdb_13767                  CC(C)N1CC1C#N       3.35245    1.506190    1.265470   3.0188   73.12 -0.2489  0.0126  0.2614  1023.9306  0.152832 -343.969135 -343.960531 -343.959586 -344.002308  31.603 -1705.601465 -1716.200092 -1726.276004 -1585.929851
13767    gdb_13768                  CC(O)C1CC1C#C       3.07502    1.484240    1.180100   2.1261   74.51 -0.2401  0.0498  0.2900  1070.8313  0.151211 -347.757045 -347.747998 -347.747053 -347.790613  33.532 -1733.388191 -1743.709459 -1753.785371 -1614.324633
13768    gdb_13769                  CC(O)C1CC1C#N       3.12610    1.500980    1.190430   5.5117   69.20 -0.2748  0.0308  0.3056  1041.5894  0.141100 -363.864994 -363.856352 -363.855408 -363.898340  31.309 -1652.522989 -1662.209218 -1671.692761 -1539.697498
13769    gdb_13770                  CC(O)C1NC1C#C       3.16230    1.445300    1.181290   2.4756   71.12 -0.2457  0.0362  0.2820  1060.8034  0.139975 -363.795860 -363.787009 -363.786065 -363.829276  32.559 -1609.140781 -1618.695861 -1628.179405 -1496.359216
13770    gdb_13771                  CC(O)C1NC1C#N       3.22060    1.465880    1.200610   4.2782   65.84 -0.2735  0.0162  0.2897  1027.2831  0.129628 -379.903143 -379.894605 -379.893661 -379.936515  30.500 -1527.857658 -1536.719968 -1545.610515 -1421.425857
13771    gdb_13772                  CC(O)C1OC1C#C       3.67392    1.423050    1.185140   1.0040   66.91 -0.2639  0.0139  0.2778  1020.2427  0.127395 -383.676403 -383.667723 -383.666778 -383.710153  31.610 -1546.451377 -1555.225208 -1564.115128 -1440.616964
13772    gdb_13773                  CC(O)C1OC1C#N       3.72627    1.457880    1.194410   2.4605   61.73 -0.2859 -0.0097  0.2763   987.1119  0.117079 -399.780591 -399.772271 -399.771327 -399.814074  29.551 -1463.226114 -1471.336668 -1479.634219 -1363.601530
13773    gdb_13774                  CN(C)C1CC1C#N       3.49945    1.468810    1.220700   4.5207   73.84 -0.2152  0.0292  0.2443  1039.9296  0.153390 -343.963754 -343.955155 -343.954210 -343.996985  31.378 -1702.224839 -1712.826604 -1722.902516 -1582.589621
13774    gdb_13775                  CC(C)C1CC1C=O       3.33287    1.292990    1.037230   3.2868   76.83 -0.2444 -0.0165  0.2278  1183.6717  0.175114 -349.012949 -349.003801 -349.002857 -349.046894  33.391 -1893.627634 -1905.662629 -1916.925161 -1761.429686
13775    gdb_13776                  CC(C)C1CN1C=O       3.04834    1.472630    1.351810   3.7956   72.90 -0.2470  0.0089  0.2560  1029.3977  0.164138 -365.061100 -365.052200 -365.051255 -365.094649  32.100 -1775.238649 -1786.540086 -1797.208994 -1649.169581
13776    gdb_13777                  CC(C)C1NC1C=O       3.35735    1.305910    1.051510   3.1313   73.07 -0.2479 -0.0266  0.2213  1160.0386  0.163658 -365.053346 -365.044308 -365.043363 -365.087311  32.604 -1770.372944 -1781.587785 -1792.256693 -1644.564920
13777    gdb_13778                  CC(C)C1OC1C=O       3.05585    1.477050    1.302810   2.9943   69.25 -0.2594 -0.0430  0.2164  1036.9494  0.150788 -384.932415 -384.923443 -384.922499 -384.966242  31.749 -1706.758592 -1717.126295 -1727.202835 -1587.601535
13778    gdb_13779                  CC(C)N1CC1C=O       3.55904    1.348810    1.083850   2.8986   74.45 -0.2387 -0.0293  0.2094  1126.8824  0.163027 -365.046267 -365.037299 -365.036355 -365.079835  32.584 -1765.930808 -1777.189574 -1787.859110 -1639.873662
13779    gdb_13780                  CC(O)C1CC1C=O       2.74347    1.537980    1.297880   2.8005   69.49 -0.2416 -0.0179  0.2237  1026.4470  0.151615 -384.937187 -384.928192 -384.927247 -384.971203  32.172 -1709.753065 -1720.106335 -1730.182248 -1590.714607
13780    gdb_13781                  CC(O)C1CN1C=O       3.25290    1.563050    1.386780   4.9309   66.36 -0.2417  0.0193  0.2610   965.6047  0.140288 -400.988625 -400.979924 -400.978980 -401.021923  30.950 -1593.426701 -1603.075279 -1612.558823 -1480.315066
13781    gdb_13782                  CC(O)C1NC1C=O       3.52127    1.369510    1.071530   4.3993   66.16 -0.2463 -0.0216  0.2247  1096.9136  0.140094 -400.976247 -400.967420 -400.966476 -401.010332  31.416 -1585.659395 -1595.228907 -1604.712450 -1473.041609
13782    gdb_13783                  CC(O)C1OC1C=O       2.90433    1.634370    1.320460   2.9383   61.78 -0.2535 -0.0298  0.2237   972.0301  0.127420 -420.856306 -420.847743 -420.846799 -420.890008  30.385 -1522.666276 -1531.512898 -1540.403446 -1416.545719
13783    gdb_13784                  CC(=O)C1CC1CO       3.98398    1.200610    1.089060   2.0082   69.56 -0.2427 -0.0140  0.2287  1144.5061  0.151793 -384.944305 -384.935171 -384.934227 -384.978603  32.216 -1714.219674 -1724.485721 -1734.562260 -1595.358174
13784    gdb_13785                  CC(=O)C1NC1CO       4.14082    1.210140    1.101380   4.0182   65.90 -0.2464 -0.0236  0.2228  1119.5237  0.140739 -400.982607 -400.973757 -400.972813 -401.016824  31.126 -1589.650352 -1599.205431 -1608.688975 -1477.115398
13785    gdb_13786                  CC(=O)C1OC1CO       3.65374    1.226690    1.200340   1.3557   61.59 -0.2543 -0.0312  0.2230  1065.1649  0.127506 -420.863385 -420.854539 -420.853595 -420.897782  30.557 -1527.108412 -1535.777449 -1544.667997 -1421.423974
13786    gdb_13787                  CC(=O)N1CC1CO       3.70748    1.390010    1.080320   4.0789   66.57 -0.2537  0.0013  0.2549  1094.8886  0.140338 -400.997838 -400.988882 -400.987938 -401.032209  31.039 -1599.207942 -1608.696505 -1618.180049 -1486.769624
13787    gdb_13788                  CCC1CC1C(C)=O       3.83296    1.202460    1.097040   2.5445   76.89 -0.2398 -0.0098  0.2300  1196.7228  0.175288 -349.025291 -349.016008 -349.015064 -349.059572  33.432 -1901.372350 -1913.322632 -1924.585163 -1769.385245
13788    gdb_13789                  CCC1CC1C(N)=O       3.87597    1.225830    1.114940   3.3160   73.11 -0.2437  0.0293  0.2730  1152.9753  0.165071 -365.096042 -365.086954 -365.086010 -365.129966  33.068 -1797.165068 -1808.348534 -1819.018069 -1671.331316
13789    gdb_13790                  CCC1CN1C(C)=O       3.15763    1.609640    1.183120   3.1893   73.29 -0.2410  0.0134  0.2544  1070.7403  0.163773 -365.074879 -365.065753 -365.064809 -365.108889  32.438 -1783.885095 -1795.044715 -1805.714251 -1658.105309
13790    gdb_13791                  CCC1CN1C(N)=O       3.18841    1.674660    1.217610   3.2353   69.28 -0.2431  0.0425  0.2856  1022.2296  0.153877 -381.140463 -381.131876 -381.130932 -381.173544  31.673 -1676.435474 -1687.044141 -1697.120681 -1556.450106
13791    gdb_13792                  CCC1NC1C(C)=O       4.01291    1.203700    1.094130   3.7450   73.56 -0.2387 -0.0160  0.2226  1180.4813  0.163748 -365.061584 -365.052402 -365.051458 -365.095965  32.632 -1775.542363 -1786.666843 -1797.336378 -1649.995382
13792    gdb_13793                  CCC1NC1C(N)=O       4.12181    1.225310    1.100630   4.5759   69.87 -0.2410  0.0226  0.2636  1140.4135  0.153357 -381.132398 -381.123262 -381.122318 -381.166755  32.386 -1671.374614 -1681.638779 -1691.715318 -1552.189947
13793    gdb_13794                  CCC1OC1C(C)=O       3.59153    1.226840    1.192070   1.9369   68.84 -0.2470 -0.0245  0.2225  1120.2217  0.150736 -384.943875 -384.934699 -384.933754 -384.978491  32.027 -1713.949845 -1724.189537 -1734.265449 -1595.287893
13794    gdb_13795                  CCC1OC1C(N)=O       3.80727    1.258240    1.203290   2.5919   64.98 -0.2478  0.0156  0.2634  1080.5228  0.141152 -401.019950 -401.011279 -401.010335 -401.053486  31.238 -1613.083421 -1622.750824 -1632.234368 -1500.121133
13795    gdb_13796                  CCN1CC1C(C)=O       4.07422    1.241680    1.131420   1.6316   74.38 -0.2264 -0.0236  0.2028  1150.0325  0.163367 -365.055954 -365.046851 -365.045907 -365.090018  32.538 -1772.009487 -1783.183540 -1793.853076 -1646.263586
13796    gdb_13797                  CCN1CC1C(N)=O       4.06305    1.270790    1.160270   2.7006   70.40 -0.2236  0.0154  0.2390  1103.0123  0.153126 -381.127610 -381.118638 -381.117693 -381.161443  32.208 -1668.370101 -1678.737177 -1688.813089 -1548.856619
13797    gdb_13798          C[NH2+]C1CC1C([O-])=O       3.14451    1.623630    1.291120   6.2858   65.34 -0.2475  0.0255  0.2729   983.8007  0.142913 -401.017157 -401.009238 -401.008293 -401.049647  29.165 -1611.330788 -1621.470078 -1630.952994 -1497.712126
13798    gdb_13799                  COC1CC1C(C)=O       3.57766    1.361080    1.254590   2.8099   69.81 -0.2397 -0.0071  0.2326  1072.2205  0.150964 -384.935122 -384.926015 -384.925071 -384.969537  31.835 -1708.457258 -1718.740248 -1728.816788 -1589.669177
13799    gdb_13800                  COC1CC1C(N)=O       2.80905    1.798790    1.349610   2.6733   65.08 -0.2400  0.0262  0.2662   961.0081  0.141032 -401.003497 -400.994714 -400.993770 -401.037245  31.433 -1602.759015 -1612.356138 -1621.839681 -1489.929759
13800    gdb_13801                  NC(=O)C1CC1CO       4.03456    1.226000    1.106040   3.1521   65.84 -0.2441  0.0267  0.2708  1100.4676  0.141296 -401.015625 -401.006422 -401.005478 -401.050371  31.994 -1610.369444 -1619.703013 -1629.186556 -1498.166442
13801    gdb_13802                  NC(=O)C1NC1CO       4.27652    1.232970    1.104040   5.0934   62.25 -0.2466  0.0150  0.2616  1080.4218  0.130348 -417.053808 -417.045004 -417.044060 -417.088001  30.884 -1485.725449 -1494.420214 -1503.310761 -1379.552809
13802    gdb_13803                  NC(=O)C1OC1CO       3.88234    1.251890    1.205130   2.3543   57.68 -0.2548  0.0091  0.2639  1029.3301  0.117894 -436.939111 -436.930747 -436.929802 -436.972449  29.833 -1426.022988 -1434.105304 -1442.402228 -1326.051391
13803    gdb_13804                  NC(=O)N1CC1CO       3.17394    1.844770    1.283510   4.8609   62.07 -0.2481  0.0270  0.2751   934.3344  0.131365 -417.068563 -417.060695 -417.059751 -417.100714  29.410 -1494.984344 -1504.266457 -1513.157005 -1387.530331
13804    gdb_13805          [NH3+]CC1CC1C([O-])=O       4.05851    1.369800    1.154000  11.5420   69.72 -0.1901 -0.0018  0.1883  1038.7932  0.140204 -400.937890 -400.929814 -400.928870 -400.970612  29.710 -1561.590032 -1571.630803 -1581.114347 -1448.116952
13805    gdb_13806          [NH3+]CC1NC1C([O-])=O       3.39683    1.655930    1.307640   6.8094   61.71 -0.2391  0.0218  0.2610   942.7793  0.132310 -417.063064 -417.055503 -417.054559 -417.095162  28.039 -1491.533672 -1501.008431 -1509.898978 -1384.046401
13806    gdb_13807          [NH3+]CC1OC1C([O-])=O       3.44135    1.681890    1.338100   6.4911   57.92 -0.2519  0.0065  0.2584   916.6682  0.119275 -436.943078 -436.935548 -436.934604 -436.975218  27.403 -1428.512316 -1437.117974 -1445.415526 -1327.788964
13807    gdb_13808                   CC(C)C1CC1CO       3.61609    1.119400    0.964160   1.3413   78.92 -0.2576  0.0784  0.3360  1296.6564  0.198626 -350.192352 -350.182496 -350.181552 -350.227081  36.006 -2005.862011 -2019.229836 -2031.678359 -1860.785068
13808    gdb_13809                   CC(C)C1NC1CO       3.68509    1.130680    0.999490   2.1737   75.01 -0.2466  0.0723  0.3189  1259.1067  0.188005 -366.239280 -366.229763 -366.228819 -366.273878  34.722 -1886.705582 -1899.396952 -1911.252479 -1747.923809
13809    gdb_13810                   CC(C)C1OC1CO       3.79584    1.122960    1.004360   2.0700   71.42 -0.2614  0.0750  0.3364  1245.3896  0.174905 -386.121737 -386.112180 -386.111236 -386.156661  34.184 -1825.217231 -1836.994947 -1848.257478 -1693.377590
13810    gdb_13811                   CC(C)N1CC1CO       2.89305    1.452150    1.302940   1.5182   75.55 -0.2189  0.0687  0.2876  1087.5176  0.187130 -366.229780 -366.220310 -366.219366 -366.263703  34.931 -1880.744247 -1893.465109 -1905.320637 -1741.538905
13811    gdb_13812                   CC(O)C1CC1CO       2.81481    1.627160    1.140290   3.1931   71.28 -0.2451  0.0619  0.3070  1088.5731  0.176658 -386.126363 -386.117502 -386.116558 -386.159383  33.629 -1828.120087 -1840.334550 -1851.597081 -1695.085669
13812    gdb_13813                   CC(O)C1NC1CO       3.83352    1.144870    1.000350   3.2717   67.99 -0.2482  0.0675  0.3157  1211.3104  0.164468 -402.162946 -402.153635 -402.152691 -402.197499  33.587 -1702.472078 -1713.514981 -1724.184516 -1576.777005
13813    gdb_13814                   CC(O)C1OC1CO       3.94608    1.116510    1.003860   2.2582   64.44 -0.2623  0.0638  0.3261  1204.1839  0.151281 -422.044768 -422.035432 -422.034488 -422.079642  33.052 -1640.585257 -1650.723920 -1660.800460 -1521.829179
13814    gdb_13815                   CCC1CC1C(C)C       3.53909    1.113020    0.961540   0.0868   85.99 -0.2628  0.0876  0.3504  1358.9361  0.222088 -314.273002 -314.262945 -314.262001 -314.307817  37.279 -2192.803845 -2207.823273 -2221.457789 -2034.665930
13815    gdb_13816                   CCC1CC1C(C)O       3.96756    1.136270    1.026830   1.4136   78.86 -0.2574  0.0764  0.3338  1268.5457  0.198991 -350.197849 -350.188200 -350.187255 -350.232347  35.803 -2009.311428 -2022.809147 -2035.257043 -1864.089531
13816    gdb_13817                   CCC1NC1C(C)O       4.23829    1.167820    1.059910   2.7236   75.46 -0.2477  0.0673  0.3150  1221.5718  0.188187 -366.246244 -366.237004 -366.236060 -366.280194  34.343 -1891.075555 -1903.940745 -1915.796272 -1751.887156
13817    gdb_13818                   CCC1OC1C(C)C       3.72330    1.116170    0.998290   1.7018   78.94 -0.2558  0.0878  0.3436  1308.9192  0.198037 -350.201297 -350.191409 -350.190464 -350.236365  35.691 -2011.475079 -2024.822823 -2037.270719 -1866.610862
13818    gdb_13819                   CCC1OC1C(C)O       3.47856    1.266350    1.152150   1.7910   71.38 -0.2603  0.0806  0.3409  1160.3145  0.175343 -386.127469 -386.118245 -386.117301 -386.161502  33.802 -1828.814112 -1840.800789 -1852.063321 -1696.415361
13819    gdb_13820                   CCN1CC1C(C)O       4.07649    1.176520    1.073910   1.6020   75.92 -0.2171  0.0717  0.2888  1215.0337  0.187196 -366.231761 -366.222300 -366.221356 -366.265880  34.876 -1881.987342 -1894.713852 -1906.569380 -1742.904992
13820    gdb_13821                   COC1CC1C(C)C       2.91263    1.428820    1.103540   1.0270   79.18 -0.2355  0.0792  0.3147  1184.3050  0.198100 -350.185769 -350.175999 -350.175055 -350.220221  35.643 -2001.731120 -2015.152910 -2027.601433 -1856.480356
13821    gdb_13822                   COC1CC1C(C)O       3.54112    1.243330    1.072290   1.9378   72.22 -0.2459  0.0786  0.3246  1185.4473  0.174627 -386.112185 -386.102627 -386.101683 -386.146727  34.410 -1819.223265 -1831.000353 -1842.262885 -1687.143915
13822    gdb_13823                 CC(=O)C1=CCCC1       4.25610    1.438260    1.109320   3.0101   75.74 -0.2382 -0.0437  0.1945  1077.5634  0.153739 -347.847185 -347.839074 -347.838130 -347.880168  29.513 -1789.951852 -1800.860469 -1810.937008 -1670.521202
13823    gdb_13824                 CC(=O)C1=CCOC1       4.49485    1.451260    1.120000   1.2322   68.90 -0.2440 -0.0559  0.1880  1028.5757  0.129430 -383.762243 -383.754268 -383.753324 -383.795311  27.939 -1600.316750 -1609.532975 -1618.423522 -1494.054376
13824    gdb_13825                 CC(=O)C1=CNCC1       4.40386    1.458720    1.123180   4.3721   74.93 -0.1996 -0.0225  0.1771  1044.1559  0.142902 -363.898487 -363.890498 -363.889554 -363.931095  29.007 -1673.540148 -1683.636140 -1693.119683 -1560.251555
13825    gdb_13826                 CC(=O)C1=NCCN1       4.48970    1.555840    1.186300   1.7610   67.54 -0.2257 -0.0555  0.1702   994.9407  0.131167 -379.958248 -379.950345 -379.949401 -379.991105  27.993 -1562.436542 -1571.697319 -1580.587867 -1455.681573
13826    gdb_13827                 CC(=O)C1=NCCO1       4.55143    1.573370    1.195210   2.9018   63.70 -0.2578 -0.0603  0.1975   976.8798  0.118507 -399.832273 -399.824396 -399.823452 -399.865597  26.907 -1495.657034 -1504.045574 -1512.343126 -1395.932676
13827    gdb_13828               C1CC=C(C1)C(=O)N       4.44177    1.450780    1.122240   3.5931   71.86 -0.2405 -0.0211  0.2194  1042.9953  0.143551 -363.918415 -363.910488 -363.909543 -363.950980  29.183 -1686.045147 -1696.180045 -1705.662961 -1572.729572
13828    gdb_13829               C1C=C(CO1)C(=O)N       4.71222    1.461550    1.132020   2.1627   65.01 -0.2425 -0.0335  0.2090   995.0555  0.119126 -399.833185 -399.825363 -399.824418 -399.865979  27.651 -1496.229322 -1504.652375 -1512.949299 -1396.172384
13829    gdb_13830                 C1CNC=C1C(=O)N       4.60448    1.467290    1.135030   4.0785   70.47 -0.1977 -0.0045  0.1933  1011.1558  0.132784 -379.967039 -379.959375 -379.958431 -379.999110  28.501 -1567.952973 -1577.363726 -1586.254273 -1460.704783
13830    gdb_13831                 NC(=O)C1=NCCN1       4.66463    1.584360    1.205690   1.7017   63.41 -0.2228 -0.0271  0.1957   956.0499  0.121334 -396.033152 -396.025665 -396.024721 -396.065095  27.382 -1460.835304 -1469.467946 -1477.765497 -1359.884167
13831    gdb_13832               C1COC(=N1)C(=O)N       4.74374    1.597960    1.213470   3.3574   59.62 -0.2554 -0.0345  0.2209   939.5537  0.108503 -415.905956 -415.898390 -415.897446 -415.938663  26.403 -1393.289608 -1400.984124 -1408.688679 -1299.555451
13832    gdb_13833         [O-]C(=O)C1=CC[NH2+]C1       4.57533    1.477010    1.146230  14.9096   65.88 -0.1717 -0.0249  0.1468   987.4650  0.120888 -399.769262 -399.761879 -399.760935 -399.801808  26.268 -1456.117064 -1464.815594 -1473.113146 -1355.904504
13833    gdb_13834                 CC(=O)C1CC=CC1       4.17456    1.466040    1.237660   2.5354   72.91 -0.2380 -0.0083  0.2297  1017.8303  0.153514 -347.840553 -347.832414 -347.831470 -347.874169  29.402 -1785.790213 -1796.681259 -1806.757798 -1666.756775
13834    gdb_13835                 CC(=O)C1CN=CO1       4.29911    1.606940    1.395750   3.2120   61.49 -0.2464 -0.0241  0.2223   904.1636  0.118503 -399.827702 -399.820024 -399.819080 -399.860720  26.612 -1492.788690 -1501.302105 -1509.599656 -1392.872315
13835    gdb_13836                 CC(=O)N1CC=CC1       4.36004    1.622780    1.209180   3.7598   70.47 -0.2298  0.0102  0.2401   979.2246  0.142591 -363.906566 -363.898731 -363.897787 -363.939073  28.366 -1678.609793 -1688.802422 -1698.285965 -1565.257822
13836    gdb_13837                 NC(=O)C1CC=CC1       4.45518    1.395890    1.303310   3.3735   69.54 -0.2357  0.0267  0.2625   984.5313  0.143330 -363.912469 -363.904431 -363.903486 -363.946277  29.053 -1682.313978 -1692.379223 -1701.862139 -1569.778397
13837    gdb_13838                 NC(=O)C1CN=CO1       4.15560    1.743640    1.378520   3.2118   57.35 -0.2480  0.0115  0.2595   861.8555  0.108679 -415.904932 -415.897665 -415.896721 -415.937285  26.041 -1392.647039 -1400.529179 -1408.233735 -1298.690744
13838    gdb_13839                 C1C=CCN1C(=O)N       4.52961    1.640260    1.228670   3.7411   66.67 -0.2276  0.0122  0.2398   945.0151  0.132388 -379.968868 -379.961403 -379.960458 -380.000877  27.713 -1569.100687 -1578.636314 -1587.526234 -1461.813591
13839    gdb_13840          [O-]C(=O)C1C[NH+]=CN1       4.02813    1.794580    1.398230   5.4169   58.15 -0.2366  0.0022  0.2388   851.0953  0.109569 -415.906785 -415.899921 -415.898977 -415.938379  24.985 -1393.809813 -1401.944840 -1409.649395 -1299.377239
13840    gdb_13841                 CC(=O)C1CCC=C1       3.83476    1.588260    1.345850   2.3524   73.40 -0.2276 -0.0131  0.2145   976.8319  0.153524 -347.840594 -347.832406 -347.831461 -347.874440  29.431 -1785.815940 -1796.676239 -1806.752151 -1666.926830
13841    gdb_13842                 CC(=O)C1COC=N1       4.16841    1.647550    1.314600   1.5896   61.75 -0.2434 -0.0222  0.2213   916.7889  0.118761 -399.831966 -399.824324 -399.823380 -399.865189  26.531 -1495.464389 -1504.000394 -1512.297945 -1395.676652
13842    gdb_13843                 CC(=O)C1OCC=C1       4.15037    1.605440    1.396820   3.1216   66.84 -0.2251 -0.0197  0.2054   928.3355  0.129144 -383.756071 -383.748168 -383.747224 -383.789123  27.976 -1596.443764 -1605.705170 -1614.595717 -1490.171350
13843    gdb_13844                 CC(=O)N1CCC=C1       4.40060    1.588160    1.192820   3.1524   73.74 -0.2054  0.0027  0.2080   996.8173  0.142866 -363.911004 -363.903061 -363.902116 -363.943829  28.559 -1681.394678 -1691.519535 -1701.002451 -1568.242255
13844    gdb_13845                 NC(=O)C1CCC=C1       4.33054    1.458200    1.269940   3.3345   70.13 -0.2329  0.0148  0.2477   988.1781  0.143225 -363.912468 -363.904394 -363.903450 -363.945796  29.141 -1682.313351 -1692.356005 -1701.839549 -1569.476565
13845    gdb_13846                 NC(=O)C1COC=N1       4.20772    1.715800    1.334310   2.0915   57.99 -0.2427  0.0083  0.2510   875.2502  0.109159 -415.906819 -415.899686 -415.898742 -415.938911  25.707 -1393.831148 -1401.797375 -1409.501931 -1299.711074
13846    gdb_13847                 NC(=O)C1OCC=C1       4.20484    1.672780    1.347530   3.1759   62.65 -0.2279  0.0056  0.2335   899.4856  0.119476 -399.835085 -399.827624 -399.826680 -399.867345  27.273 -1497.421589 -1506.071173 -1514.368725 -1397.029562
13847    gdb_13848               C1CN(C=C1)C(=O)N       4.59436    1.594930    1.208380   3.1634   69.43 -0.2024  0.0120  0.2145   964.4990  0.132584 -379.972048 -379.964451 -379.963507 -380.004355  27.945 -1571.096166 -1580.548961 -1589.439509 -1463.996067
13848    gdb_13849               C1CN(C=N1)C(=O)N       4.70495    1.601610    1.220350   1.9387   64.28 -0.2353 -0.0045  0.2308   939.5201  0.121400 -396.033202 -396.025776 -396.024831 -396.065426  26.707 -1460.866680 -1469.537599 -1477.834523 -1360.091872
13849    gdb_13850          [O-]C(=O)C1CNC=[NH+]1       4.02779    1.794820    1.398490   5.4163   58.15 -0.2366  0.0022  0.2388   851.0079  0.109570 -415.906784 -415.899920 -415.898976 -415.938378  24.986 -1393.809186 -1401.944212 -1409.648768 -1299.376611
13850    gdb_13851         [O-]C(=O)C1[NH2+]CC=C1       4.26168    1.626740    1.337110   5.3327   62.26 -0.2365 -0.0026  0.2339   904.2070  0.120892 -399.836649 -399.829745 -399.828801 -399.868313  25.569 -1498.403013 -1507.402120 -1515.699671 -1397.636991
13851    gdb_13852                  CC(=O)C1CCCC1       3.86330    1.432370    1.196840   2.6245   74.88 -0.2392 -0.0057  0.2335  1075.3486  0.177536 -349.048021 -349.039474 -349.038530 -349.082681  30.904 -1915.635630 -1928.047758 -1939.310289 -1783.886350
13852    gdb_13853                  CC(=O)C1CCCO1       3.92361    1.542560    1.332690   3.1321   67.76 -0.2308 -0.0100  0.2208   985.1733  0.153600 -384.966453 -384.958201 -384.957256 -385.000113  29.342 -1728.117743 -1738.937253 -1749.013165 -1608.855892
13853    gdb_13854                  CC(=O)C1CCOC1       4.10016    1.426010    1.207790   1.9492   67.72 -0.2469 -0.0157  0.2312  1031.2574  0.153797 -384.965944 -384.957630 -384.956685 -385.000404  29.208 -1727.798341 -1738.578945 -1748.654857 -1609.038498
13854    gdb_13855                  CC(=O)C1COCO1       3.96984    1.614890    1.266160   1.5721   60.22 -0.2431 -0.0228  0.2204   947.8676  0.129501 -420.889891 -420.881833 -420.880889 -420.924096  27.720 -1543.741166 -1552.904680 -1561.795227 -1437.936246
13855    gdb_13856                  CC(=O)C1OCCO1       4.20429    1.456780    1.418260   3.7866   60.97 -0.2419 -0.0241  0.2178   940.0677  0.129402 -420.889548 -420.881423 -420.880478 -420.923426  27.878 -1543.525930 -1552.647401 -1561.537321 -1437.515815
13856    gdb_13857                  CC(=O)N1CCCC1       4.06744    1.534170    1.167770   3.9419   72.60 -0.2290  0.0386  0.2676  1045.7971  0.166851 -365.115153 -365.106928 -365.105984 -365.148155  29.869 -1809.157393 -1820.882398 -1831.551934 -1682.745077
13857    gdb_13858                C1COC(O1)C(=N)N       3.71979    1.815970    1.426020   3.1613   60.96 -0.2351  0.0306  0.2657   883.6949  0.132477 -417.061634 -417.054093 -417.053149 -417.094236  27.614 -1490.636334 -1500.123643 -1509.014190 -1383.465327
13858    gdb_13859                C1CCC(C1)C(=O)N       4.22781    1.306550    1.226630   3.3708   71.54 -0.2416  0.0354  0.2770  1064.4610  0.167112 -365.120206 -365.111522 -365.110577 -365.155583  30.709 -1812.328196 -1823.765175 -1834.434083 -1687.406214
13859    gdb_13860                  NC(=O)C1CCCO1       3.69084    1.691550    1.382390   3.0139   63.64 -0.2309  0.0341  0.2649   923.4780  0.143833 -401.045086 -401.037315 -401.036371 -401.077861  28.631 -1628.856487 -1639.088649 -1648.572192 -1515.416665
13860    gdb_13861                  NC(=O)C1CCOC1       4.40447    1.353690    1.251100   3.3477   64.39 -0.2457  0.0258  0.2716  1004.0633  0.143632 -401.038459 -401.030239 -401.029295 -401.072767  28.872 -1624.697985 -1634.648395 -1644.131938 -1512.220134
13861    gdb_13862                  NC(=O)C1COCO1       4.13691    1.640090    1.302620   2.7161   56.61 -0.2434  0.0257  0.2690   906.7968  0.119918 -436.965428 -436.957811 -436.956867 -436.998503  26.980 -1442.537142 -1451.088207 -1459.385759 -1342.400511
13862    gdb_13863                C1COC(O1)C(=O)N       4.10139    1.645720    1.430360   4.5044   57.22 -0.2363  0.0184  0.2546   883.6231  0.119724 -436.961771 -436.954213 -436.953269 -436.994799  27.017 -1440.242342 -1448.830430 -1457.127981 -1340.076217
13863    gdb_13864                C1CCN(C1)C(=O)N       4.19541    1.555650    1.188680   3.9087   68.77 -0.2270  0.0634  0.2904  1009.1781  0.156655 -381.177358 -381.169496 -381.168551 -381.209890  29.219 -1699.587419 -1710.651030 -1720.726942 -1579.257548
13864    gdb_13865          [O-]C(=O)C1CCC[NH2+]1       3.80154    1.638040    1.293010   5.3528   63.31 -0.2455  0.0201  0.2656   948.6757  0.145066 -401.044881 -401.037583 -401.036639 -401.077579  26.983 -1628.727847 -1639.256821 -1648.740364 -1515.239707
13865    gdb_13866          [O-]C(=O)C1CC[NH2+]C1       3.81574    1.629290    1.516870   5.9092   63.63 -0.2480  0.0290  0.2770   892.1983  0.145445 -401.042072 -401.034952 -401.034008 -401.073903  26.605 -1626.965175 -1637.605845 -1647.089388 -1512.932984
13866    gdb_13867                  CC(C)C1=CCCC1       3.81595    1.255010    1.218340   0.1827   84.50 -0.2239  0.0359  0.2597  1159.2211  0.200811 -313.098227 -313.089337 -313.088393 -313.131826  33.301 -2083.473580 -2097.448205 -2109.896729 -1937.943575
13867    gdb_13868                  CC(C)C1=CCOC1       3.99941    1.265010    1.233440   1.8727   77.57 -0.2241  0.0250  0.2491  1110.5297  0.176626 -349.014872 -349.006138 -349.005194 -349.048561  31.696 -1894.834334 -1907.129118 -1918.391649 -1762.475743
13868    gdb_13869                  CC(C)C1=NCCO1       4.02615    1.496910    1.206880   1.2370   72.61 -0.2396  0.0312  0.2708  1058.4422  0.165842 -365.094397 -365.085822 -365.084878 -365.128125  30.556 -1796.132816 -1807.638193 -1818.307729 -1670.176072
13869    gdb_13870                  CC(O)C1=CCCC1       3.96942    1.283190    1.221620   1.3313   77.49 -0.2275  0.0292  0.2567  1108.1541  0.177189 -349.022390 -349.013760 -349.012816 -349.055677  32.093 -1899.551947 -1911.911991 -1923.174523 -1766.941097
13870    gdb_13871                  CC(O)C1=CCOC1       4.16218    1.389930    1.118930   2.2786   70.08 -0.2306  0.0102  0.2407  1074.1850  0.153159 -384.939961 -384.931561 -384.930617 -384.973259  30.410 -1711.493774 -1722.220413 -1732.296953 -1592.004766
13871    gdb_13872                  CC(O)C1=NCCO1       4.18412    1.526810    1.215870   3.0884   65.54 -0.2545  0.0193  0.2738  1005.4352  0.142455 -401.020457 -401.012234 -401.011290 -401.053687  29.154 -1613.401568 -1623.350095 -1632.833639 -1500.247262
13872    gdb_13873                  CC(C)C1CC=CC1       3.85039    1.416420    1.092710   0.1289   82.72 -0.2336  0.0312  0.2649  1146.3793  0.200899 -313.092900 -313.084337 -313.083392 -313.125681  32.996 -2080.130839 -2094.310660 -2106.758556 -1934.087532
13873    gdb_13874                  CC(C)C1CN=CO1       3.96185    1.535640    1.188070   1.8600   71.23 -0.2450  0.0262  0.2712  1039.0115  0.165930 -365.088405 -365.080141 -365.079197 -365.121381  30.297 -1792.372782 -1804.073315 -1814.742850 -1665.944151
13874    gdb_13875                  CC(O)C1CC=CC1       3.96799    1.426340    1.106340   1.3769   75.60 -0.2356  0.0298  0.2653  1096.2295  0.177253 -349.019552 -349.011155 -349.010211 -349.052378  31.868 -1897.771076 -1910.277331 -1921.539862 -1764.870945
13875    gdb_13876                  CC(O)C1CN=CO1       4.09248    1.552450    1.444400   2.1131   63.85 -0.2515  0.0204  0.2719   926.6539  0.142753 -401.015090 -401.007261 -401.006317 -401.047496  28.765 -1610.033727 -1620.229493 -1629.713037 -1496.362354
13876    gdb_13877                  CC(C)C1CCC=C1       3.84883    1.404670    1.089780   0.1214   83.76 -0.2335  0.0292  0.2626  1157.1645  0.200924 -313.092702 -313.084084 -313.083140 -313.125657  33.044 -2080.006592 -2094.151900 -2106.600424 -1934.072472
13877    gdb_13878                  CC(C)C1COC=N1       3.99251    1.500490    1.162570   1.4206   71.72 -0.2462  0.0231  0.2693  1052.6736  0.165986 -365.086013 -365.077751 -365.076807 -365.118939  30.283 -1790.871780 -1802.573568 -1813.243104 -1664.411774
13878    gdb_13879                  CC(C)C1OCC=C1       3.85574    1.530390    1.177970   1.4224   77.09 -0.2289  0.0170  0.2460  1069.7004  0.176577 -349.015487 -349.007007 -349.006063 -349.048565  31.593 -1895.220252 -1907.674423 -1918.936955 -1762.478253
13879    gdb_13880                  CC(O)C1CCC=C1       3.88415    1.418530    1.308360   1.5297   76.44 -0.2430  0.0162  0.2592  1041.7139  0.177476 -349.020635 -349.012235 -349.011291 -349.053594  31.763 -1898.450668 -1910.955040 -1922.217572 -1765.633996
13880    gdb_13881                  CC(O)C1COC=N1       4.11175    1.522500    1.431990   1.1070   64.29 -0.2524  0.0140  0.2665   933.3542  0.143011 -401.015096 -401.007291 -401.006347 -401.047504  28.637 -1610.037492 -1620.248318 -1629.731862 -1496.367374
13881    gdb_13882                  CC(O)C1OCC=C1       3.99628    1.535770    1.188010   0.8953   69.75 -0.2285  0.0171  0.2457  1022.2810  0.152926 -384.941632 -384.933366 -384.932421 -384.974466  30.465 -1712.542342 -1723.353067 -1733.428979 -1592.762169
13882    gdb_13883                   CC(C)C1CCCC1       3.64384    1.334260    1.047080   0.0620   84.76 -0.3003  0.0807  0.3810  1225.3602  0.224646 -314.299816 -314.290658 -314.289714 -314.334047  34.643 -2209.629871 -2225.213430 -2238.847946 -2051.125491
13883    gdb_13884                   CC(C)C1CCCO1       3.69832    1.375420    1.296090   1.4708   77.86 -0.2375  0.0811  0.3186  1095.0834  0.200641 -350.224024 -350.215052 -350.214107 -350.258220  33.081 -2025.736476 -2039.659019 -2052.106915 -1880.325071
13884    gdb_13885                   CC(C)C1CCOC1       3.81351    1.352880    1.062770   1.7146   77.70 -0.2381  0.0798  0.3180  1170.4540  0.200797 -350.219360 -350.210415 -350.209471 -350.253265  32.979 -2022.809774 -2036.749259 -2049.197783 -1877.215764
13885    gdb_13886                   CC(C)C1COCO1       3.87068    1.384540    1.337160   1.2869   70.32 -0.2500  0.0796  0.3296  1038.9133  0.177048 -386.145510 -386.136862 -386.135917 -386.179272  31.266 -1840.135002 -1852.483124 -1863.745028 -1707.566196
13886    gdb_13887                   CC(C)C1OCCO1       3.91371    1.504680    1.156720   1.0835   71.52 -0.2507  0.0907  0.3415  1082.4779  0.176710 -386.151852 -386.143089 -386.142144 -386.185919  31.466 -1844.114664 -1856.390623 -1867.652527 -1711.737248
13887    gdb_13888                   CC(O)C1CCCC1       3.67025    1.373870    1.086210   1.4481   77.58 -0.2586  0.0741  0.3327  1155.8204  0.201179 -350.226462 -350.217633 -350.216689 -350.260529  33.399 -2027.266343 -2041.278619 -2053.727143 -1881.773989
13888    gdb_13889                   CC(O)C1CCCO1       3.89940    1.410020    1.335090   1.8974   70.74 -0.2494  0.0781  0.3275  1035.4721  0.177753 -386.154154 -386.145733 -386.144789 -386.187354  31.374 -1845.559190 -1858.049756 -1869.312288 -1712.637723
13889    gdb_13890                   CC(O)C1CCOC1       3.73697    1.442760    1.290040   2.8043   70.27 -0.2381  0.0625  0.3006  1034.8979  0.177752 -386.144756 -386.136214 -386.135270 -386.178300  31.568 -1839.661860 -1852.076498 -1863.339030 -1706.956257
13890    gdb_13891                   CC(O)C1COCO1       4.10095    1.424270    1.364920   0.8072   63.37 -0.2552  0.0775  0.3327   982.7710  0.153957 -422.075045 -422.066871 -422.065927 -422.108049  29.692 -1659.584347 -1670.452176 -1680.528715 -1539.654827
13891    gdb_13892                   CC(O)C1OCCO1       3.88076    1.530850    1.353320   2.6236   63.51 -0.2501  0.0780  0.3281   971.4122  0.153590 -422.076656 -422.068275 -422.067331 -422.110224  30.003 -1660.595264 -1671.333198 -1681.409738 -1541.019659
13892    gdb_13893                 CC(C)C1C(C)C1C       2.54273    1.587090    1.186390   0.1405   85.27 -0.2569  0.0766  0.3335  1169.9625  0.221631 -314.271967 -314.261684 -314.260739 -314.306613  38.011 -2192.154373 -2207.031984 -2220.665872 -2033.910409
13893    gdb_13894                 CC(C)C1C(C)C1O       2.65393    1.625710    1.229580   1.4250   78.25 -0.2445  0.0678  0.3122  1106.9106  0.198347 -350.196633 -350.186767 -350.185822 -350.230804  36.538 -2008.548377 -2021.909927 -2034.357823 -1863.121284
13894    gdb_13895                 CC(C)C1C(C)N1C       2.67194    1.620140    1.219630   1.3329   82.01 -0.2103  0.0748  0.2851  1128.5780  0.209770 -330.304309 -330.294194 -330.293250 -330.338701  37.155 -2063.845098 -2077.938950 -2090.980470 -1911.819120
13895    gdb_13896                 CC(C)C1C(O)C1O       2.81023    1.625840    1.262660   2.2642   70.66 -0.2341  0.0457  0.2798  1050.4324  0.174969 -386.120858 -386.111448 -386.110504 -386.154699  34.951 -1824.665650 -1836.535610 -1847.798142 -1692.146417
13896    gdb_13897                 CC(O)C1C(C)C1C       2.59333    1.606290    1.206910   1.4519   78.27 -0.2519  0.0739  0.3258  1119.3417  0.198084 -350.197442 -350.187308 -350.186364 -350.232210  36.878 -2009.056032 -2022.249409 -2034.697932 -1864.003562
13897    gdb_13898                 CC(O)C1C(C)C1O       2.78545    1.640770    1.279980   2.6040   71.09 -0.2460  0.0615  0.3075  1045.3975  0.175959 -386.125307 -386.116220 -386.115276 -386.158563  34.353 -1827.457438 -1839.530083 -1850.792615 -1694.571112
13898    gdb_13899                 CC(O)C1C(C)N1C       2.73028    1.637340    1.240420   1.4865   75.13 -0.2153  0.0730  0.2883  1079.0571  0.186108 -366.229833 -366.219841 -366.218897 -366.264384  36.050 -1880.777505 -1893.170808 -1905.026335 -1741.966239
13899    gdb_13900                 CC(O)C1C(O)C1O       2.87764    1.628360    1.272720   2.2220   63.99 -0.2330  0.0498  0.2829  1006.5760  0.151588 -422.042879 -422.033797 -422.032853 -422.076453  33.607 -1639.399893 -1649.697943 -1659.774483 -1519.828053
13900    gdb_13901                CC(=O)C1C(O)C1O       3.12635    1.668310    1.556180   3.4859   62.79 -0.2397 -0.0340  0.2057   905.6775  0.128204 -420.877410 -420.869137 -420.868192 -420.910118  30.519 -1535.909226 -1544.937826 -1553.827746 -1429.164925
13901    gdb_13902                CC1C(C)C1C(C)=O       2.87648    1.534670    1.426630   2.4926   76.75 -0.2366 -0.0091  0.2276  1039.7871  0.175112 -349.024894 -349.015548 -349.014604 -349.058674  34.046 -1901.123229 -1913.033978 -1924.296509 -1768.821742
13902    gdb_13903                CC1C(C)C1C(N)=O       2.89760    1.568380    1.461160   3.2120   73.03 -0.2414  0.0292  0.2706   998.7801  0.164704 -365.095597 -365.086322 -365.085378 -365.129241  33.785 -1796.885827 -1807.951948 -1818.621483 -1670.876372
13903    gdb_13904                CC1C(C)N1C(C)=O       2.68517    1.898020    1.364710   3.4743   73.04 -0.2366  0.0193  0.2559   987.8623  0.163098 -365.077193 -365.067794 -365.066850 -365.111296  33.280 -1785.337151 -1796.325461 -1806.994997 -1659.615723
13904    gdb_13905                CC1C(C)N1C(N)=O       2.73755    1.966350    1.426650   3.2025   68.92 -0.2377  0.0455  0.2832   940.2740  0.153160 -381.142914 -381.134030 -381.133086 -381.176109  32.525 -1677.973499 -1688.395796 -1698.472335 -1558.059666
13905    gdb_13906        CC1C([NH3+])C1C([O-])=O       2.92784    1.694720    1.516500   6.4059   64.83 -0.2458  0.0264  0.2721   922.7366  0.143082 -401.023853 -401.015831 -401.014887 -401.056145  29.932 -1615.532588 -1625.607245 -1635.090789 -1501.789679
13906    gdb_13907                CC1C(N1C)C(C)=O       3.25589    1.320020    1.195660   3.1503   73.98 -0.2281 -0.0108  0.2173  1121.1225  0.162470 -365.058258 -365.048725 -365.047781 -365.092908  33.546 -1773.455268 -1784.359492 -1795.029028 -1648.077087
13907    gdb_13908                CC1C(N1C)C(N)=O       3.38906    1.374270    1.186590   3.5572   69.84 -0.2296  0.0289  0.2585  1084.0917  0.152827 -381.132795 -381.123783 -381.122839 -381.166256  32.692 -1671.623735 -1681.965711 -1692.042250 -1551.876820
13908    gdb_13909                CC1C(O)C1C(C)=O       3.01496    1.606440    1.485410   3.3146   69.66 -0.2397 -0.0237  0.2161   970.6711  0.151815 -384.953698 -384.944961 -384.944016 -384.986879  31.992 -1720.113866 -1730.629034 -1740.704946 -1600.551438
13909    gdb_13910                CC1C(O)C1C(N)=O       3.03201    1.652660    1.520260   4.5513   65.78 -0.2336  0.0152  0.2488   928.9719  0.141508 -401.025329 -401.016714 -401.015769 -401.058286  31.642 -1616.458791 -1626.161336 -1635.644252 -1503.133176
13910    gdb_13911                NC(=O)C1C(O)C1O       3.27635    1.690630    1.540830   4.2133   58.52 -0.2414  0.0084  0.2498   874.0146  0.118410 -436.948764 -436.940891 -436.939947 -436.980985  29.535 -1432.080332 -1440.470755 -1448.768306 -1331.407808
13911    gdb_13912        NC1C([NH3+])C1C([O-])=O       3.05351    1.698950    1.549190   5.4323   61.41 -0.2367  0.0241  0.2608   889.9464  0.132279 -417.067858 -417.060034 -417.059090 -417.099912  29.339 -1494.541950 -1503.851674 -1512.742221 -1387.027068
13912    gdb_13913        [NH3+]C1C(O)C1C([O-])=O       3.14629    1.704750    1.567160   5.4403   57.74 -0.2493  0.0202  0.2694   868.1578  0.119039 -436.946682 -436.938829 -436.937885 -436.978982  28.829 -1430.773858 -1439.176831 -1447.474383 -1330.150908
13913    gdb_13914                  N=C1OCC11CCC1       3.75145    1.736700    1.476460   2.4983   69.25 -0.2597  0.0234  0.2831   901.4763  0.143371 -363.850733 -363.843522 -363.842578 -363.882450  27.141 -1643.574083 -1654.158277 -1663.641821 -1529.726380
13914    gdb_13915                  N=C1OCC11CCN1       3.61354    1.896160    1.549750   1.4128   65.56 -0.2359  0.0153  0.2512   854.0020  0.132283 -379.893313 -379.886255 -379.885311 -379.924787  26.393 -1521.689245 -1531.480268 -1540.370815 -1414.066431
13915    gdb_13916                  N=C1OCC11CCO1       3.73736    1.870600    1.547230   2.8319   62.16 -0.2580  0.0048  0.2628   843.4323  0.119387 -399.771480 -399.764467 -399.763523 -399.803212  25.549 -1457.508879 -1466.439587 -1474.737139 -1356.785527
13916    gdb_13917                  N=C1OCC11COC1       3.80986    1.770210    1.480560   2.4285   61.94 -0.2589  0.0113  0.2702   858.9225  0.119549 -399.766639 -399.759651 -399.758706 -399.798324  25.336 -1454.471108 -1463.417504 -1471.714428 -1353.718263
13917    gdb_13918                C1CC2(C1)CCC2=O       3.32087    1.906860    1.527760   2.5983   72.14 -0.2329 -0.0193  0.2136   897.6033  0.153781 -347.805329 -347.797695 -347.796751 -347.838268  28.501 -1763.686836 -1774.894774 -1784.971313 -1644.228575
13918    gdb_13919                  O=C1CCC11CCO1       3.50163    1.880110    1.537750   3.2576   65.12 -0.2287 -0.0323  0.1964   866.3551  0.129851 -383.725911 -383.718520 -383.717576 -383.758264  26.896 -1577.518093 -1587.100783 -1595.991330 -1470.807050
13919    gdb_13920                C1CC2(C1=O)COC2       3.54725    1.797350    1.468860   3.1724   64.87 -0.2433 -0.0338  0.2095   882.1565  0.129835 -383.721169 -383.713676 -383.712732 -383.754727  26.714 -1574.542445 -1584.061129 -1592.951677 -1468.587551
13920    gdb_13921              C1CC2(C1)C(=O)CN2       3.38048    1.931380    1.549070   2.5089   68.76 -0.2367 -0.0230  0.2137   873.0318  0.142605 -363.845980 -363.838635 -363.837691 -363.877734  27.763 -1640.591533 -1651.091641 -1660.575184 -1526.767048
13921    gdb_13922              C1C(=O)C2(N1)COC2       3.61593    1.828070    1.496200   2.9963   61.56 -0.2480 -0.0366  0.2114   855.6030  0.118610 -399.760690 -399.753515 -399.752571 -399.792557  26.023 -1450.738057 -1459.567109 -1467.864660 -1350.099419
13922    gdb_13923              C1CC2(C1)C(=O)CO2       3.42364    1.935870    1.553570   1.1069   65.27 -0.2515 -0.0308  0.2207   857.8942  0.129942 -383.728097 -383.720878 -383.719934 -383.759837  26.827 -1578.889828 -1588.580449 -1597.470997 -1471.794122
13923    gdb_13924              C1C(=O)C2(O1)COC2       3.67548    1.836160    1.505150   1.8526   58.11 -0.2565 -0.0453  0.2112   838.7678  0.105936 -419.641382 -419.634338 -419.633394 -419.673191  25.097 -1388.142152 -1396.164854 -1403.869410 -1294.204682
13924    gdb_13925                C1CC2(C1)CNC2=O       3.41989    1.925470    1.546210   3.4403   68.84 -0.2417  0.0365  0.2782   870.5052  0.143320 -363.874680 -363.867211 -363.866267 -363.906673  27.698 -1658.601041 -1669.023338 -1678.506881 -1544.926530
13925    gdb_13926                  O=C1NCC11CCO1       3.65180    1.886180    1.542900   3.7863   61.82 -0.2336  0.0153  0.2488   843.2900  0.119425 -399.795161 -399.787907 -399.786963 -399.827188  26.062 -1472.368920 -1481.148398 -1489.445950 -1371.830683
13926    gdb_13927              C1C2(COC2)C(=O)N1       3.70878    1.794840    1.482290   4.0841   61.61 -0.2498  0.0209  0.2706   856.6418  0.119519 -399.790369 -399.783098 -399.782154 -399.822482  25.872 -1469.361897 -1478.130707 -1486.428259 -1368.877626
13927    gdb_13928                C1CC2(C1)COC2=O       3.54617    1.890480    1.548100   4.0619   64.08 -0.2668  0.0095  0.2763   856.4944  0.131471 -383.755580 -383.748531 -383.747587 -383.787164  26.083 -1596.135657 -1605.932955 -1614.823503 -1488.942060
13928    gdb_13929                  O=C1OCC11CCN1       3.65458    1.891060    1.553840   3.1401   60.67 -0.2395 -0.0022  0.2373   837.6909  0.120319 -399.796761 -399.789864 -399.788920 -399.828127  25.357 -1473.372934 -1482.376433 -1490.673985 -1372.419914
13929    gdb_13930                  O=C1OCC11CCO1       3.78721    1.859740    1.548720   4.3430   57.17 -0.2570 -0.0123  0.2447   827.8589  0.107489 -419.674655 -419.667808 -419.666863 -419.706269  24.485 -1409.021259 -1417.167581 -1424.871509 -1314.961425
13930    gdb_13931                C1C2(CO1)COC2=O       3.84940    1.769580    1.486310   3.2823   57.02 -0.2666 -0.0071  0.2595   841.3535  0.107643 -419.670101 -419.663270 -419.662326 -419.701720  24.257 -1406.163583 -1414.319945 -1422.024500 -1312.106886
13931    gdb_13932                   CC1CCC11CCC1       3.17628    1.723790    1.427040   0.1045   81.79 -0.2644  0.0865  0.3509  1006.6512  0.201057 -313.056163 -313.048012 -313.047067 -313.088395  31.968 -2057.078041 -2071.516396 -2083.964292 -1910.690231
13932    gdb_13933                   CC1CCC11CCO1       3.16743    1.836650    1.475570   1.4912   74.58 -0.2348  0.0773  0.3121   952.4255  0.177166 -348.984747 -348.976729 -348.975785 -349.017260  30.395 -1875.930625 -1888.674706 -1899.937237 -1742.834084
13933    gdb_13934                   CC1CCC11COC1       3.17936    1.766480    1.425370   1.9716   74.29 -0.2409  0.0691  0.3100   965.5160  0.177167 -348.974529 -348.966481 -348.965536 -349.007252  30.202 -1869.518738 -1882.243993 -1893.505897 -1736.553974
13934    gdb_13935                   CC1COC11CCC1       3.19137    1.850490    1.482640   1.6463   74.40 -0.2361  0.0774  0.3135   947.7923  0.177119 -348.983979 -348.975975 -348.975031 -349.016823  30.352 -1875.448698 -1888.201564 -1899.464095 -1742.559863
13935    gdb_13936                   CC1COC11COC1       3.37686    1.798060    1.458840   2.5675   67.10 -0.2476  0.0673  0.3149   919.8977  0.153336 -384.900518 -384.892706 -384.891762 -384.933256  28.562 -1686.742937 -1697.838551 -1707.915091 -1566.902523
13936    gdb_13937                   CC1OCC11CCC1       3.47960    1.680650    1.423590   1.7974   74.40 -0.2397  0.0761  0.3158   971.9944  0.177152 -348.979557 -348.971555 -348.970611 -349.012091  30.267 -1872.673854 -1885.427974 -1896.690506 -1739.590490
13937    gdb_13938                   CC1OCC11CCO1       3.47131    1.784260    1.473340   2.3469   67.35 -0.2452  0.0694  0.3147   918.0321  0.153247 -384.905903 -384.898104 -384.897160 -384.938378  28.709 -1690.122073 -1701.225845 -1711.302384 -1570.116624
13938    gdb_13939                   CC1OCC11COC1       3.51293    1.709710    1.422190   0.3026   67.09 -0.2507  0.0585  0.3092   930.2746  0.153302 -384.897330 -384.889508 -384.888563 -384.930052  28.471 -1684.742438 -1695.831777 -1705.907689 -1564.891984
13939    gdb_13940                   CN1CCC12COC2       3.37475    1.813640    1.480670   1.8993   71.46 -0.2139  0.0712  0.2850   925.1568  0.165453 -365.012173 -365.004290 -365.003346 -365.044536  29.320 -1744.536516 -1756.476130 -1767.145665 -1617.723222
13940    gdb_13941                   OC1CCC11CCC1       3.24005    1.747330    1.452070   1.4057   74.46 -0.2476  0.0747  0.3223   957.1791  0.177704 -348.982972 -348.975099 -348.974154 -349.014994  30.704 -1874.816797 -1887.651866 -1898.913770 -1741.412149
13941    gdb_13942                   OC1CCC11CCO1       3.24639    1.903510    1.520860   1.4875   67.61 -0.2364  0.0648  0.3012   895.4835  0.153614 -384.910305 -384.902491 -384.901547 -384.942655  29.245 -1692.884368 -1703.978727 -1714.055266 -1572.800480
13942    gdb_13943                   OC1CCC11COC1       3.28331    1.818840    1.468640   3.1866   67.42 -0.2382  0.0654  0.3035   909.2894  0.153734 -384.900087 -384.892305 -384.891361 -384.932403  28.993 -1686.472481 -1697.586920 -1707.663460 -1566.367258
13943    gdb_13944                   OC1CNC11COC1       3.55275    1.771950    1.475550   2.4912   63.68 -0.2360  0.0578  0.2938   889.0445  0.142577 -400.941503 -400.933965 -400.933021 -400.973614  28.120 -1563.857222 -1574.235593 -1583.719137 -1450.000734
13944    gdb_13945                   OC1COC11CCC1       3.23579    1.927950    1.522450   2.2294   67.70 -0.2390  0.0619  0.3009   892.9797  0.153484 -384.907711 -384.899919 -384.898975 -384.940015  29.257 -1691.256609 -1702.364774 -1712.441313 -1571.143857
13945    gdb_13946                   OC1COC11COC1       3.44906    1.855300    1.492130   3.5408   60.42 -0.2459  0.0548  0.3006   867.5243  0.129633 -420.823407 -420.815794 -420.814850 -420.855804  27.475 -1502.021858 -1511.464613 -1520.355161 -1395.082401
13946    gdb_13947                  C#CCC12CC1CC2       4.82721    1.311600    1.217490   0.7125   77.30 -0.2487  0.0532  0.3019  1044.5758  0.153328 -310.607215 -310.599412 -310.598468 -310.639489  29.997 -1776.044370 -1787.146887 -1797.223427 -1656.424840
13947    gdb_13948                  C#CCC12CC1CO2       5.07147    1.413640    1.270040   1.3040   69.50 -0.2354  0.0475  0.2828   969.5357  0.129171 -346.524383 -346.516864 -346.515920 -346.556349  28.482 -1587.733312 -1597.236308 -1606.126856 -1481.035447
13948    gdb_13949                  C#CCC12CC1OC2       5.06084    1.304850    1.214420   1.4108   69.71 -0.2351  0.0449  0.2800  1007.4864  0.129180 -346.519704 -346.512142 -346.511198 -346.551912  28.451 -1584.797197 -1594.273211 -1603.163758 -1478.251189
13949    gdb_13950                  C#CCC12CCC1N2       4.95434    1.334920    1.233690   1.6736   73.65 -0.2498  0.0522  0.3020  1017.7473  0.141961 -326.651537 -326.643880 -326.642936 -326.683714  29.137 -1655.252653 -1665.557606 -1675.041149 -1541.949628
13950    gdb_13951                  C#CCC12CCC1O2       5.10889    1.342450    1.244180   2.0287   70.00 -0.2523  0.0471  0.2994   999.3936  0.128948 -346.531813 -346.524217 -346.523273 -346.563946  28.633 -1592.395704 -1601.850382 -1610.740929 -1485.802633
13951    gdb_13952                  N#CCC12CC1CC2       4.88990    1.312150    1.217920   4.0854   72.33 -0.2693  0.0329  0.3021  1019.7551  0.143150 -326.716165 -326.708746 -326.707802 -326.748248  27.869 -1695.807304 -1706.261604 -1715.745148 -1582.445294
13952    gdb_13953                  N#CCC12CC1CO2       5.11389    1.422250    1.277160   2.7071   64.69 -0.2510  0.0266  0.2776   942.4884  0.118914 -362.631887 -362.624728 -362.623783 -362.663752  26.387 -1506.588868 -1515.428587 -1523.725511 -1406.204998
13953    gdb_13954                  N#CCC12CC1OC2       5.14914    1.301360    1.212430   3.0625   64.90 -0.2505  0.0238  0.2743   984.0957  0.118940 -362.627555 -362.620368 -362.619424 -362.659580  26.353 -1503.870499 -1512.692648 -1520.990200 -1403.587031
13954    gdb_13955                  N#CCC12CCC1N2       5.02309    1.336110    1.235090   4.4210   68.72 -0.2690  0.0313  0.3003   992.8034  0.131755 -342.760174 -342.752894 -342.751950 -342.792196  27.020 -1574.819177 -1584.471520 -1593.362068 -1467.796262
13955    gdb_13956                  N#CCC12CCC1O2       5.18832    1.342540    1.243730   4.8600   65.12 -0.2688  0.0253  0.2941   975.4175  0.118684 -362.639246 -362.632019 -362.631075 -362.671217  26.548 -1511.206707 -1520.003756 -1528.301307 -1410.889353
13956    gdb_13957                  N#CCC12CN1CC2       5.09077    1.326260    1.230550   2.9805   68.34 -0.2506  0.0252  0.2757   993.9773  0.131523 -342.754213 -342.746941 -342.745997 -342.786283  26.975 -1571.078596 -1580.735959 -1589.626507 -1464.085801
13957    gdb_13958                  N=COC12CC1CC2       5.63764    1.266730    1.167920   3.1905   70.99 -0.2559  0.0227  0.2786  1051.7684  0.142266 -363.826407 -363.818871 -363.817926 -363.858735  28.019 -1628.309299 -1638.689553 -1648.172469 -1514.845004
13958    gdb_13959                  N=COC12CC1OC2       6.01566    1.257390    1.158650   2.7300   63.50 -0.2455  0.0127  0.2582  1015.4488  0.118001 -399.736396 -399.729102 -399.728157 -399.768535  26.544 -1435.493353 -1444.247732 -1452.544656 -1335.025398
13959    gdb_13960                  O=CCC12CC1CC2       4.83885    1.240700    1.124950   2.7075   72.76 -0.2398 -0.0203  0.2195  1083.9426  0.153192 -347.785950 -347.778129 -347.777185 -347.818992  28.832 -1751.526339 -1762.616933 -1772.693472 -1632.132711
13960    gdb_13961                  O=CCC12CC1CO2       5.27831    1.259390    1.158090   3.2087   65.47 -0.2387 -0.0233  0.2154  1032.9856  0.128927 -383.701786 -383.694148 -383.693204 -383.734821  27.437 -1562.379438 -1571.807134 -1580.697681 -1456.096356
13961    gdb_13962                  O=CCC12CC1OC2       5.11971    1.226580    1.115120   2.1121   65.36 -0.2373 -0.0286  0.2087  1049.8965  0.129041 -383.698113 -383.690542 -383.689598 -383.731013  27.305 -1560.074598 -1569.544336 -1578.434884 -1453.706802
13962    gdb_13963                  O=CCC12CCC1N2       5.07348    1.244960    1.135460   2.9027   69.09 -0.2418 -0.0218  0.2200  1061.0675  0.141956 -363.830246 -363.822588 -363.821644 -363.863171  27.925 -1630.718306 -1641.022004 -1650.505547 -1517.628634
13963    gdb_13964                  O=CCC12CCC1O2       5.30918    1.240960    1.138170   2.8747   65.43 -0.2479 -0.0276  0.2203  1046.3729  0.128763 -383.710848 -383.703202 -383.702258 -383.743784  27.539 -1568.065925 -1577.488600 -1586.379148 -1461.720720
13964    gdb_13965                  O=CCC12CN1CC2       5.06403    1.248550    1.136580   2.0859   68.79 -0.2422 -0.0274  0.2148  1058.4352  0.141576 -363.823933 -363.816259 -363.815315 -363.856935  27.933 -1626.756842 -1637.050499 -1646.534043 -1513.715488
13965    gdb_13966                  O=CNC12CC1CC2       4.93001    1.404320    1.312440   3.6092   69.96 -0.2395  0.0278  0.2672   972.8277  0.142994 -363.857547 -363.850082 -363.849138 -363.889753  27.977 -1647.849929 -1658.274736 -1667.758280 -1534.309078
13966    gdb_13967                  O=CNC12CC1OC2       5.15521    1.403350    1.313290   3.1093   62.38 -0.2351  0.0184  0.2534   932.2282  0.118736 -399.769027 -399.761794 -399.760849 -399.801116  26.495 -1455.969600 -1464.762256 -1473.059180 -1355.470268
13967    gdb_13968                  O=COC12CC1CC2       5.70455    1.260490    1.161090   3.8612   66.02 -0.2647  0.0039  0.2686  1030.8902  0.130066 -383.729377 -383.722046 -383.721102 -383.761382  27.021 -1579.693039 -1589.313380 -1598.203927 -1472.763623
13968    gdb_13969                  O=COC12CC1OC2       6.07951    1.251380    1.152070   2.4418   58.66 -0.2531 -0.0070  0.2461   994.3941  0.105765 -419.638812 -419.631707 -419.630763 -419.670687  25.554 -1386.529454 -1394.513878 -1402.218434 -1292.633399
13969    gdb_13970                  CC#CC12CC1CC2       5.52733    1.076380    0.999940   0.2701   83.91 -0.2168  0.0474  0.2642  1238.9471  0.153380 -310.622684 -310.614349 -310.613405 -310.657172  30.184 -1785.751307 -1796.519989 -1806.596528 -1667.521081
13970    gdb_13971                  CC#CC12CC1CO2       5.70456    1.114520    1.030320   1.8227   76.78 -0.2199  0.0248  0.2447  1179.2062  0.129139 -346.535435 -346.527391 -346.526447 -346.569475  28.651 -1594.668541 -1603.842095 -1612.732643 -1489.272130
13971    gdb_13972                  CC#CC12CC1OC2       5.94854    1.069950    0.991500   1.8452   76.01 -0.2225  0.0382  0.2608  1201.5868  0.129238 -346.535539 -346.527468 -346.526524 -346.569963  28.641 -1594.733802 -1603.890414 -1612.780961 -1489.578354
13972    gdb_13973                  CC#CC12CCC1N2       5.81898    1.074910    1.000300   1.4647   80.04 -0.2287  0.0400  0.2687  1221.5672  0.141972 -326.663266 -326.655108 -326.654164 -326.697601  29.264 -1662.612706 -1672.603277 -1682.086820 -1550.663845
13973    gdb_13974                  CC#CC12CCC1O2       6.13430    1.073010    1.000020   2.0499   76.46 -0.2311  0.0287  0.2597  1206.3508  0.129025 -346.544145 -346.536083 -346.535139 -346.577801  28.751 -1600.134145 -1609.296404 -1618.186951 -1494.496770
13974    gdb_13975                  CC#CC12CN1CC2       5.73640    1.095590    1.018040   1.5764   80.07 -0.2224  0.0278  0.2502  1205.5657  0.141741 -326.658603 -326.650435 -326.649491 -326.692786  29.261 -1659.686631 -1669.670927 -1679.154471 -1547.642389
13975    gdb_13976                   CCCC12CC1CC2       4.99028    1.083810    1.010360   0.2540   82.63 -0.2416  0.0882  0.3298  1276.7016  0.200619 -313.051717 -313.043118 -313.042174 -313.085038  32.607 -2054.288136 -2068.445367 -2080.893890 -1908.583684
13976    gdb_13977                   CCCC12CC1CO2       5.06278    1.142650    1.058040   1.4816   75.68 -0.2283  0.0821  0.3104  1204.0732  0.176505 -348.969556 -348.961196 -348.960252 -349.002761  31.138 -1866.398136 -1878.927608 -1890.190140 -1733.735831
13977    gdb_13978                   CCCC12CC1OC2       5.28493    1.074580    1.002510   1.9378   75.02 -0.2284  0.0746  0.3030  1239.8354  0.176523 -348.964943 -348.956590 -348.955646 -348.998156  31.070 -1863.503437 -1876.037302 -1887.299833 -1730.846152
13978    gdb_13979                   CCCC12CCC1O2       5.43885    1.098300    1.029320   1.7341   75.47 -0.2435  0.0856  0.3292  1229.4369  0.176296 -348.978221 -348.969802 -348.968857 -349.011546  31.265 -1871.835502 -1884.327951 -1895.589855 -1739.248498
13979    gdb_13980                   CCOC12CC1CC2       5.19066    1.194890    1.107920   0.8120   76.06 -0.2401  0.0981  0.3382  1164.3412  0.176417 -348.970338 -348.961992 -348.961048 -349.003521  31.195 -1866.888848 -1879.427106 -1890.689637 -1734.212738
13980    gdb_13981                   CCOC12CC1OC2       5.52705    1.182490    1.097590   2.1991   68.59 -0.2321  0.0749  0.3070  1129.2889  0.152246 -384.881475 -384.873367 -384.872422 -384.914542  29.698 -1674.793283 -1685.703155 -1695.779067 -1555.159320
13981    gdb_13982                   COCC12CC1CC2       5.12593    1.202010    1.114330   1.1551   76.27 -0.2410  0.0886  0.3295  1153.8503  0.176866 -348.963976 -348.955636 -348.954692 -348.997088  30.778 -1862.896636 -1875.438658 -1886.701190 -1730.175972
13982    gdb_13983                   COCC12CC1CO2       5.29492    1.233720    1.134130   1.3479   68.86 -0.2306  0.0733  0.3039  1102.5841  0.152658 -384.879429 -384.871288 -384.870343 -384.912573  29.356 -1673.509400 -1684.398563 -1694.474475 -1553.923755
13983    gdb_13984                   COCC12CC1OC2       4.68954    1.262760    1.137510   2.7220   68.84 -0.2293  0.0798  0.3091  1098.5094  0.152766 -384.877367 -384.869281 -384.868337 -384.910370  29.249 -1672.215476 -1683.139153 -1693.215692 -1552.541352
13984    gdb_13985                   COCC12CCC1N2       4.61789    1.255640    1.138390   0.8502   72.56 -0.2472  0.0890  0.3362  1121.3218  0.165584 -365.008523 -365.000347 -364.999403 -365.041526  29.915 -1742.246108 -1754.001862 -1764.671397 -1615.834420
13985    gdb_13986                   COCC12CCC1O2       4.82182    1.238760    1.124590   1.5154   68.90 -0.2492  0.0797  0.3289  1114.6559  0.152512 -384.888721 -384.880562 -384.879617 -384.921834  29.463 -1679.340213 -1690.218082 -1700.293994 -1559.735115
13986    gdb_13987                   COCC12CN1CC2       5.35358    1.173820    1.089660   1.0419   72.38 -0.2323  0.0722  0.3045  1153.9726  0.165303 -365.001626 -364.993407 -364.992463 -365.034877  29.875 -1737.918178 -1749.646949 -1760.316485 -1611.662113
13987    gdb_13988                   OCCC12CC1CC2       5.12137    1.084610    1.012680   1.1592   75.23 -0.2455  0.0809  0.3264  1212.7716  0.177251 -348.971819 -348.963448 -348.962504 -349.004938  31.325 -1867.818189 -1880.340759 -1891.603290 -1735.101918
13988    gdb_13989                   OCCC12CC1CO2       5.18719    1.136480    1.052850   1.9510   68.10 -0.2331  0.0773  0.3104  1146.0350  0.153288 -384.889714 -384.881641 -384.880696 -384.922588  29.827 -1679.963330 -1690.895164 -1700.971076 -1560.208257
13989    gdb_13990                   OCCC12CC1OC2       5.43743    1.074740    1.004360   2.1308   67.73 -0.2316  0.0735  0.3051  1175.8422  0.153141 -384.884901 -384.876786 -384.875841 -384.917873  29.783 -1676.943129 -1687.848608 -1697.924520 -1557.249552
13990    gdb_13991                   OCCC12CCC1N2       5.35410    1.086770    1.015100   1.5381   71.49 -0.2450  0.0804  0.3254  1191.9652  0.166124 -365.016874 -365.008708 -365.007764 -365.049887  30.385 -1747.486436 -1759.248464 -1769.918000 -1621.081023
13991    gdb_13992                   OCCC12CCC1O2       5.57070    1.094310    1.024340   1.7075   67.94 -0.2472  0.0770  0.3242  1170.1396  0.153015 -384.898349 -384.890197 -384.889253 -384.931416  29.966 -1685.381870 -1696.264131 -1706.340671 -1565.747907
13992    gdb_13993                   OCCC12CN1CC2       5.29230    1.099020    1.027570   2.8278   71.35 -0.2293  0.0760  0.3054  1182.6115  0.165697 -365.010262 -365.002047 -365.001103 -365.043320  30.399 -1743.337346 -1755.068627 -1765.738162 -1616.960171
13993    gdb_13994                  C#CC1CC11CCC1       3.84162    1.520940    1.288540   0.8935   79.13 -0.2374  0.0476  0.2850  1001.2445  0.153075 -310.612474 -310.604588 -310.603644 -310.644684  30.345 -1779.344440 -1790.394874 -1800.471413 -1659.684749
13994    gdb_13995                  C#CC1CC11CCO1       4.26265    1.497810    1.291660   1.4544   71.89 -0.2253  0.0461  0.2714   964.6261  0.129094 -346.534115 -346.526457 -346.525513 -346.566185  28.797 -1593.840230 -1603.256002 -1612.146550 -1487.207625
13995    gdb_13996                  C#CC1CC11COC1       4.16456    1.475390    1.263340   1.6249   71.53 -0.2443  0.0384  0.2827   973.7019  0.129301 -346.528495 -346.520842 -346.519898 -346.560619  28.499 -1590.313629 -1599.732539 -1608.623087 -1483.714910
13996    gdb_13997                  C#CC1NC11CCC1       4.06903    1.489410    1.277910   1.8278   75.64 -0.2401  0.0354  0.2755   991.3239  0.141768 -326.653652 -326.645972 -326.645028 -326.685635  29.427 -1656.579834 -1666.870354 -1676.353898 -1543.155073
13997    gdb_13998                  C#CC1NC11COC1       4.44704    1.439390    1.249790   1.7640   68.14 -0.2477  0.0247  0.2723   966.0623  0.117839 -362.568295 -362.560811 -362.559867 -362.600289  27.652 -1466.684316 -1475.320095 -1483.617646 -1366.381395
13998    gdb_13999                  C#CC1OC11CCC1       4.30109    1.475750    1.274800   1.8448   71.69 -0.2572  0.0186  0.2759   978.1830  0.128954 -346.538079 -346.530490 -346.529546 -346.570003  28.717 -1596.327675 -1605.786746 -1614.677293 -1489.603455
13999    gdb_14000                  C#CC1OC11COC1       4.69884    1.433910    1.249490   1.5160   64.28 -0.2575  0.0078  0.2654   950.9986  0.105077 -382.451593 -382.444214 -382.443269 -382.483501  26.917 -1405.723699 -1413.536814 -1421.240742 -1312.104376
14000    gdb_14001                  N#CC1CC11CCC1       3.86739    1.534940    1.302280   4.2881   73.53 -0.2792  0.0279  0.3071   972.5520  0.142985 -326.720924 -326.713434 -326.712490 -326.752951  28.120 -1698.793620 -1709.203367 -1718.686910 -1585.396468
14001    gdb_14002                  N#CC1CC11CCO1       4.28574    1.510240    1.304080   3.4509   66.55 -0.2505  0.0263  0.2768   936.5469  0.118959 -362.642043 -362.634781 -362.633836 -362.673928  26.586 -1512.961850 -1521.736935 -1530.033859 -1412.590530
14002    gdb_14003                  N#CC1CC11COC1       4.22158    1.477960    1.271290   3.9167   66.13 -0.2611  0.0180  0.2792   948.0265  0.119126 -362.635433 -362.628157 -362.627212 -362.667415  26.325 -1508.814015 -1517.580316 -1525.877240 -1408.503564
14003    gdb_14004                  N#CC1NC11CCC1       4.10874    1.497140    1.287480   4.9864   70.10 -0.2690  0.0141  0.2831   964.6215  0.131533 -342.760379 -342.753066 -342.752122 -342.792196  27.314 -1574.947816 -1584.579452 -1593.469999 -1467.796262
14004    gdb_14005                  N#CC1NC11COC1       4.51929    1.438550    1.254750   4.3207   62.80 -0.2670  0.0029  0.2698   941.6687  0.107520 -378.673470 -378.666340 -378.665395 -378.705321  25.587 -1384.078404 -1392.047140 -1399.751068 -1290.063123
14005    gdb_14006                  N#CC1OC11CCC1       4.33153    1.487300    1.285000   4.0774   66.28 -0.2909 -0.0044  0.2865   950.9209  0.118652 -362.642656 -362.635424 -362.634480 -362.674419  26.646 -1513.346513 -1522.140424 -1530.437975 -1412.898637
14006    gdb_14007                  N#CC1OC11COC1       4.75792    1.438020    1.255860   2.8875   59.07 -0.2742 -0.0164  0.2578   925.7444  0.094714 -398.554415 -398.547385 -398.546441 -398.586160  24.882 -1321.641258 -1328.784193 -1335.895752 -1234.297025
14007    gdb_14008                  O=CC1CC11CCC1       4.47285    1.254000    1.167960   3.4788   74.31 -0.2428 -0.0152  0.2275  1076.6898  0.153267 -347.792638 -347.784832 -347.783888 -347.825159  29.058 -1755.723119 -1766.823126 -1776.899665 -1636.002559
14008    gdb_14009                  O=CC1CC11CCO1       4.26003    1.347150    1.228050   3.4875   67.37 -0.2371 -0.0208  0.2163  1007.2496  0.129202 -383.713146 -383.705547 -383.704603 -383.745671  27.527 -1569.507941 -1578.960109 -1587.850656 -1462.904829
14009    gdb_14010                  O=CC1CC11COC1       4.37680    1.289750    1.180690   2.6741   66.70 -0.2511 -0.0264  0.2247  1026.7215  0.129407 -383.707903 -383.700324 -383.699380 -383.740354  27.264 -1566.217911 -1575.682629 -1584.573177 -1459.568364
14010    gdb_14011                  O=CC1NC11CCC1       4.02663    1.355400    1.225610   3.4489   70.26 -0.2453 -0.0265  0.2188  1028.3427  0.141883 -363.834472 -363.826834 -363.825890 -363.866868  28.275 -1633.370159 -1643.686407 -1653.169950 -1519.948535
14011    gdb_14012                  O=CC1NC11COC1       4.52403    1.289740    1.187600   2.5434   62.98 -0.2542 -0.0357  0.2185  1008.8807  0.117914 -399.748806 -399.741368 -399.740423 -399.781152  26.524 -1443.280740 -1451.944757 -1460.241681 -1342.942679
14012    gdb_14013                  O=CC1OC11CCC1       4.25385    1.343380    1.223950   2.9400   66.59 -0.2578 -0.0403  0.2174  1015.0946  0.128997 -383.717477 -383.709929 -383.708984 -383.749807  27.598 -1572.225682 -1581.709853 -1590.599773 -1465.500206
14013    gdb_14014                  O=CC1OC11COC1       4.78366    1.286380    1.188120   1.1652   59.39 -0.2664 -0.0507  0.2157   993.5169  0.105041 -419.630460 -419.623105 -419.622161 -419.662751  25.844 -1381.288499 -1389.116046 -1396.820601 -1287.653488
14014    gdb_14015                C1CC2(C1)CN2C=O       5.23688    1.293080    1.210920   3.7417   70.67 -0.2488  0.0026  0.2515  1027.3696  0.142064 -363.845469 -363.837863 -363.836919 -363.877736  27.946 -1640.270875 -1650.607204 -1660.090747 -1526.768303
14015    gdb_14016                C1C2(N1C=O)COC2       5.24802    1.312420    1.217420   1.9121   63.20 -0.2612 -0.0101  0.2511   981.8371  0.118179 -399.759235 -399.751834 -399.750890 -399.791515  26.166 -1449.825032 -1458.512266 -1466.809818 -1349.445554
14016    gdb_14017                   CCC1CC11CCC1       4.92316    1.129400    1.059110   0.1125   83.10 -0.2523  0.0922  0.3444  1237.2998  0.200261 -313.052603 -313.043872 -313.042928 -313.086115  32.926 -2054.844109 -2068.918508 -2081.367032 -1909.259511
14017    gdb_14018                   CCC1CC11CCO1       4.98574    1.168420    1.093530   1.6303   75.81 -0.2203  0.0826  0.3029  1176.1384  0.176333 -348.974515 -348.966017 -348.965073 -349.007864  31.370 -1869.509953 -1881.952829 -1893.215361 -1736.938009
14018    gdb_14019                   CCC1CC11COC1       4.91539    1.144530    1.066620   1.9416   75.55 -0.2392  0.0721  0.3114  1187.4327  0.176555 -348.970041 -348.961579 -348.960635 -349.003320  31.090 -1866.702478 -1879.167944 -1890.430476 -1734.086609
14019    gdb_14020                   CCC1NC11COC1       5.29543    1.142460    1.069480   1.9712   72.18 -0.2416  0.0618  0.3034  1168.4669  0.165184 -365.014870 -365.006560 -365.005616 -365.048048  30.299 -1746.228908 -1757.900575 -1768.570111 -1619.927034
14020    gdb_14021                   CCC1OC11CCC1       5.05952    1.183220    1.102120   1.7134   75.88 -0.2536  0.0789  0.3324  1173.5121  0.176265 -348.984993 -348.976564 -348.975620 -349.018174  31.397 -1876.084993 -1888.571167 -1899.833698 -1743.407627
14021    gdb_14022                   CCC1OC11COC1       5.56050    1.155420    1.080350   2.0148   68.46 -0.2523  0.0704  0.3227  1144.6994  0.152434 -384.899816 -384.891607 -384.890663 -384.932894  29.605 -1686.302426 -1697.148919 -1707.225458 -1566.675365
14022    gdb_14023                   CCN1CC12COC2       5.04198    1.212210    1.131970   1.8820   72.54 -0.2346  0.0693  0.3039  1122.5112  0.164743 -365.006909 -364.998677 -364.997733 -365.039822  30.184 -1741.233309 -1752.953922 -1763.623457 -1614.765145
14023    gdb_14024                   COC1CC11CCC1       3.29322    1.582840    1.315300   1.1219   75.89 -0.2327  0.0789  0.3116  1028.3402  0.176365 -348.964881 -348.956481 -348.955537 -348.997870  31.259 -1863.464532 -1875.968903 -1887.231435 -1730.666684
14024    gdb_14025                   COC1CC11CCO1       3.64163    1.524200    1.306350   1.4540   68.62 -0.2146  0.0696  0.2842  1001.8216  0.152355 -384.885285 -384.877071 -384.876127 -384.918272  29.746 -1677.184092 -1688.027448 -1698.103987 -1557.499928
14025    gdb_14026                   COC1CC11COC1       3.54130    1.521250    1.286850   1.4893   68.59 -0.2360  0.0747  0.3106  1004.5067  0.152696 -384.881342 -384.873189 -384.872245 -384.914245  29.408 -1674.709824 -1685.591458 -1695.667997 -1554.972950
14026    gdb_14027                   OCC1CC11CCC1       3.11368    1.612390    1.297720   1.2528   75.68 -0.2539  0.0714  0.3253  1028.0799  0.177003 -348.973339 -348.964918 -348.963974 -349.006562  31.543 -1868.772003 -1881.263197 -1892.525728 -1736.120993
14027    gdb_14028                   OCC1CC11CCO1       3.37393    1.576830    1.296770   0.4763   68.12 -0.2233  0.0665  0.2898   993.4651  0.153143 -384.895847 -384.887648 -384.886704 -384.928834  30.009 -1683.811842 -1694.664611 -1704.741150 -1564.127678
14028    gdb_14029                   OCC1CC11COC1       3.36942    1.534420    1.266960   2.9989   68.30 -0.2364  0.0668  0.3032  1005.8621  0.153342 -384.890251 -384.882119 -384.881175 -384.923106  29.684 -1680.300302 -1691.195113 -1701.271653 -1560.533307
14029    gdb_14030                   OCC1NC11CCC1       4.99776    1.188300    1.106540   2.4479   71.99 -0.2420  0.0754  0.3174  1126.2144  0.166120 -365.020726 -365.012609 -365.011665 -365.053661  30.437 -1749.903600 -1761.696377 -1772.365913 -1623.449242
14030    gdb_14031                   OCC1NC11COC1       5.50015    1.154490    1.081310   1.4600   64.63 -0.2479  0.0543  0.3022  1099.5675  0.142241 -400.936179 -400.928274 -400.927330 -400.969025  28.659 -1560.516364 -1570.664440 -1580.147983 -1447.121095
14031    gdb_14032                   OCC1OC11CCC1       5.22165    1.189180    1.108950   2.2008   68.30 -0.2587  0.0657  0.3244  1111.2739  0.153228 -384.905397 -384.897353 -384.896408 -384.938241  29.836 -1689.804553 -1700.754585 -1710.830497 -1570.030656
14032    gdb_14033                   OCC1OC11COC1       5.73842    1.158510    1.084780   0.4298   61.03 -0.2583  0.0617  0.3200  1083.7704  0.129297 -420.819744 -420.811898 -420.810954 -420.852534  28.084 -1499.723292 -1509.019838 -1517.910386 -1393.030447
14033    gdb_14034                C1CC2(C1)CC=CC2       4.35345    1.614110    1.495030   0.1074   79.05 -0.2340  0.0300  0.2639   938.9698  0.178985 -311.872566 -311.865395 -311.864451 -311.903926  28.682 -1942.211891 -1955.488099 -1966.750630 -1808.647855
14034    gdb_14035                C1CC2(C1)CN=CO2       4.80045    1.658630    1.546850   1.9180   67.71 -0.2435  0.0261  0.2696   870.7674  0.144082 -363.870926 -363.864109 -363.863165 -363.902350  25.989 -1656.245372 -1667.076805 -1676.560348 -1542.213809
14035    gdb_14036                C1CC2(CC=CC2)O1       4.56889    1.661680    1.542220   1.6596   72.16 -0.2386  0.0282  0.2668   892.2687  0.154819 -347.800090 -347.792980 -347.792036 -347.831940  27.235 -1760.399316 -1771.936069 -1782.012608 -1640.257698
14036    gdb_14037                  C1C=CCC12COC2       4.61165    1.585530    1.471580   1.8879   71.72 -0.2427  0.0212  0.2639   908.3514  0.155170 -347.791647 -347.784548 -347.783604 -347.823871  26.832 -1755.101257 -1766.644913 -1776.721452 -1635.194328
14037    gdb_14038                C1C2(COC2)OC=N1       5.11582    1.636860    1.529240   0.2397   60.49 -0.2568  0.0148  0.2716   837.8065  0.120165 -399.786514 -399.779873 -399.778929 -399.818009  24.215 -1466.942850 -1476.106991 -1484.404542 -1366.070778
14038    gdb_14039                C1CC2(C1)CCC=C2       4.42387    1.573780    1.456700   0.1406   80.51 -0.2301  0.0294  0.2595   959.5289  0.179129 -311.873880 -311.866606 -311.865662 -311.905406  28.810 -1943.036438 -1956.248012 -1967.510544 -1809.576569
14039    gdb_14040                C1CC2(C1)COC=N2       4.78767    1.635620    1.524700   1.3834   68.48 -0.2428  0.0217  0.2645   878.3175  0.144220 -363.867679 -363.860816 -363.859872 -363.899315  25.963 -1654.207850 -1665.010418 -1674.493961 -1540.309319
14040    gdb_14041                C1CC2(C1)C=CCO2       4.67327    1.648240    1.524360   1.2983   74.15 -0.2250  0.0182  0.2432   901.6138  0.154826 -347.799918 -347.792910 -347.791966 -347.831108  27.409 -1760.291384 -1771.892143 -1781.968683 -1639.735610
14041    gdb_14042                C1CC2(CCC=C2)O1       4.65930    1.613610    1.493330   1.7025   73.39 -0.2357  0.0151  0.2508   912.5949  0.155243 -347.801268 -347.794143 -347.793199 -347.833145  27.158 -1761.138521 -1772.665862 -1782.742401 -1641.013846
14042    gdb_14043                C1CC2(COC2)C=C1       4.68015    1.551360    1.437680   2.0297   72.86 -0.2417  0.0172  0.2589   926.2420  0.155316 -347.793127 -347.785956 -347.785012 -347.825349  26.950 -1756.029971 -1767.528446 -1777.604985 -1636.121786
14043    gdb_14044                C1C2(CO1)COC=N2       5.09948    1.615410    1.507870   2.0396   61.10 -0.2525  0.0105  0.2630   844.4262  0.120425 -399.785028 -399.778372 -399.777428 -399.816618  24.138 -1466.010371 -1475.165100 -1483.462651 -1365.197913
14044    gdb_14045                C1C=CC2(O1)COC2       4.94682    1.632540    1.509240   2.6435   66.47 -0.2384  0.0062  0.2445   867.0882  0.131035 -383.716764 -383.709921 -383.708977 -383.748149  25.584 -1571.778268 -1581.704833 -1590.595380 -1464.459796
14045    gdb_14046                 C1CCC2(C1)CCC2       3.99239    1.557710    1.454780   0.0734   80.83 -0.2800  0.0772  0.3572   995.1835  0.202838 -313.080109 -313.072311 -313.071367 -313.113266  30.329 -2072.104371 -2086.764237 -2099.212760 -1926.297008
14046    gdb_14047                 C1CC2(C1)CCCO2       4.29205    1.603610    1.490090   1.4086   74.57 -0.2337  0.0813  0.3150   946.8603  0.178960 -349.008299 -349.000923 -348.999979 -349.040127  28.785 -1890.709717 -1903.856658 -1915.119190 -1757.183332
14047    gdb_14048                 C1CC2(C1)CCOC2       4.22415    1.575780    1.481030   1.5721   74.01 -0.2418  0.0795  0.3213   948.2687  0.179068 -348.999261 -348.991724 -348.990780 -349.031800  28.607 -1885.038291 -1898.084203 -1909.346735 -1751.958065
14048    gdb_14049                 C1CC2(C1)COCO2       4.55335    1.614820    1.513610   1.1360   67.34 -0.2470  0.0844  0.3314   902.4504  0.155162 -384.930212 -384.923067 -384.922123 -384.962000  27.043 -1705.376189 -1716.890352 -1726.966891 -1584.939642
14049    gdb_14050                 C1CCC2(C1)CCO2       4.17888    1.615930    1.512510   1.5243   73.99 -0.2357  0.0778  0.3135   942.3588  0.178888 -349.008301 -349.000703 -348.999758 -349.041033  28.787 -1890.710972 -1903.718606 -1914.980510 -1757.751855
14050    gdb_14051                 C1CC2(CCOC2)O1       4.48139    1.608640    1.510210   2.3480   66.97 -0.2436  0.0752  0.3187   903.1259  0.155049 -384.925807 -384.918486 -384.917542 -384.958245  27.086 -1702.612012 -1714.015733 -1724.092273 -1582.583346
14051    gdb_14052                 C1CCC2(C1)COC2       4.21944    1.532810    1.432820   2.0159   73.45 -0.2412  0.0653  0.3065   963.2838  0.179191 -348.998917 -348.991346 -348.990402 -349.031693  28.451 -1884.822428 -1897.847005 -1909.109536 -1751.890921
14052    gdb_14053                 C1CC2(COC2)OC1       4.53466    1.579670    1.471620   2.7231   67.14 -0.2440  0.0677  0.3116   914.7529  0.155127 -384.925144 -384.917928 -384.916984 -384.957197  26.995 -1702.195974 -1713.665583 -1723.742123 -1581.925716
14053    gdb_14054                   C1COCC12COC2       4.52252    1.537060    1.439440   1.7878   66.63 -0.2465  0.0615  0.3080   922.1207  0.155484 -384.917015 -384.909736 -384.908792 -384.949637  26.673 -1697.094953 -1708.525029 -1718.601569 -1577.181748
14054    gdb_14055                 C1C2(CO1)COCO2       4.83678    1.586590    1.490470   1.3935   60.01 -0.2531  0.0620  0.3151   871.1309  0.131336 -420.846230 -420.839270 -420.838325 -420.878122  25.241 -1516.343496 -1526.196014 -1535.085934 -1409.087147
14055    gdb_14056                 CC1C(C)C11CCC1       3.01865    1.580880    1.400770   0.0340   82.57 -0.2475  0.0852  0.3327  1052.2255  0.199763 -313.053557 -313.044576 -313.043632 -313.086963  33.688 -2055.442753 -2069.360275 -2081.808798 -1909.791639
14056    gdb_14057                 CC1C(C)C11CCO1       3.10069    1.629490    1.426190   1.6215   75.29 -0.2169  0.0743  0.2912  1005.2446  0.175865 -348.975868 -348.967078 -348.966134 -349.009139  32.139 -1870.358973 -1882.618616 -1893.881148 -1737.738083
14057    gdb_14058                 CC1C(C)C11COC1       3.11144    1.579510    1.394450   2.0284   75.09 -0.2378  0.0704  0.3082  1013.4072  0.176189 -348.971112 -348.962428 -348.961484 -349.004170  31.811 -1867.374540 -1879.700699 -1890.963231 -1734.619991
14058    gdb_14059                 CC1C(O)C11CCC1       3.21065    1.586150    1.435050   1.3391   75.45 -0.2403  0.0677  0.3080   998.2820  0.176354 -348.977070 -348.968446 -348.967502 -349.010015  32.324 -1871.113239 -1883.477049 -1894.739580 -1738.287781
14059    gdb_14060                 CC1C(O)C11CCO1       3.25800    1.651340    1.469220   1.5300   68.17 -0.2206  0.0604  0.2810   949.0067  0.152530 -384.898213 -384.889868 -384.888924 -384.930898  30.719 -1685.296529 -1696.057681 -1706.134220 -1565.422857
14060    gdb_14061                 CC1C(O)C11COC1       3.28253    1.598620    1.436240   3.1277   68.05 -0.2384  0.0626  0.3010   957.2667  0.152825 -384.893947 -384.885675 -384.884731 -384.926518  30.395 -1682.619575 -1693.426535 -1703.503075 -1562.674368
14061    gdb_14062                 CC1N(C)C11COC1       3.30320    1.614270    1.445410   2.0851   71.91 -0.2268  0.0699  0.2967   972.7195  0.164186 -365.006267 -364.997741 -364.996797 -365.039113  31.063 -1740.830448 -1752.366573 -1763.036109 -1614.320241
14062    gdb_14063                 OC1C(O)C11CCC1       3.40877    1.591000    1.472320   1.7012   68.22 -0.2254  0.0531  0.2784   945.1115  0.153259 -384.898806 -384.890731 -384.889787 -384.931246  30.562 -1685.668642 -1696.599221 -1706.675760 -1565.641230
14063    gdb_14064                 OC1C(O)C11CCO1       3.49497    1.641500    1.502040   1.7347   60.77 -0.2168  0.0381  0.2549   897.7634  0.129195 -420.817636 -420.809733 -420.808789 -420.849951  29.129 -1498.400503 -1507.661281 -1516.551829 -1391.409591
14064    gdb_14065                 OC1C(O)C11COC1       3.52440    1.588390    1.464450   3.2344   60.84 -0.2354  0.0421  0.2776   907.0374  0.129528 -420.814289 -420.806470 -420.805526 -420.846511  28.744 -1496.300231 -1505.613719 -1514.504267 -1389.250960
14065    gdb_14066                  CC1CC11CCC1=O       3.38903    1.656620    1.361510   2.9452   74.07 -0.2336 -0.0154  0.2182   975.5018  0.152789 -347.809434 -347.801355 -347.800411 -347.842032  30.040 -1766.262760 -1777.191457 -1787.267996 -1646.590519
14066    gdb_14067                  CC1CC11CNC1=O       3.58872    1.637050    1.370330   3.6359   70.10 -0.2443  0.0358  0.2801   952.8322  0.142026 -363.874857 -363.866740 -363.865796 -363.907734  29.385 -1658.712110 -1668.727781 -1678.211325 -1545.592318
14067    gdb_14068                  CC1CC11COC1=N       3.65030    1.631600    1.373270   2.7398   70.61 -0.2538  0.0271  0.2809   953.8669  0.142272 -363.851389 -363.843703 -363.842759 -363.883320  28.744 -1643.985729 -1654.271856 -1663.755400 -1530.272313
14068    gdb_14069                  CC1CC11COC1=O       3.69063    1.627310    1.376130   4.4110   65.55 -0.2686  0.0098  0.2784   935.9926  0.130410 -383.756411 -383.748898 -383.747954 -383.788263  27.624 -1596.657117 -1606.163251 -1615.053799 -1489.631692
14069    gdb_14070                  CC1CC11NCC1=O       3.46761    1.674590    1.393270   2.4559   70.64 -0.2312 -0.0215  0.2097   947.4460  0.141377 -363.845041 -363.837072 -363.836128 -363.877470  29.369 -1640.002302 -1650.110844 -1659.594388 -1526.601385
14070    gdb_14071                  CC1CC11OCC1=O       3.57105    1.685370    1.406990   1.4768   67.27 -0.2458 -0.0289  0.2169   926.8081  0.128636 -383.724238 -383.716446 -383.715502 -383.756452  28.496 -1576.468270 -1585.799329 -1594.689877 -1469.670004
14071    gdb_14072                  CC1NC11CCC1=O       3.50115    1.674200    1.360400   2.0863   70.90 -0.2425 -0.0281  0.2145   954.9901  0.141549 -363.852771 -363.844885 -363.843941 -363.885087  29.146 -1644.852946 -1655.013572 -1664.497115 -1531.381121
14072    gdb_14073                  CC1NC11CNC1=O       3.73168    1.644850    1.361550   2.7296   66.72 -0.2483  0.0224  0.2707   935.8185  0.130846 -379.918638 -379.910750 -379.909806 -379.951014  28.502 -1537.580910 -1546.851101 -1555.741648 -1430.524110
14073    gdb_14074                  CC1NC11COC1=N       3.79391    1.640640    1.365950   1.6546   67.31 -0.2551  0.0135  0.2686   936.3117  0.130958 -379.895320 -379.887776 -379.886832 -379.927151  27.916 -1522.948655 -1532.434709 -1541.325256 -1415.549862
14074    gdb_14075                  CC1NC11COC1=O       3.83245    1.634130    1.370080   3.2883   62.36 -0.2707 -0.0045  0.2662   918.7048  0.119046 -399.799014 -399.791647 -399.790703 -399.830758  26.800 -1474.786712 -1483.495282 -1491.792833 -1374.070890
14075    gdb_14076                  CC1OC11CCC1=O       3.61675    1.654570    1.351750   3.4889   66.71 -0.2414 -0.0370  0.2044   945.5635  0.128520 -383.731504 -383.723694 -383.722750 -383.763803  28.558 -1581.027751 -1590.347514 -1599.238062 -1474.282822
14076    gdb_14077                  CC1OC11CNC1=N       3.78706    1.648320    1.362000   3.9265   67.88 -0.2363  0.0155  0.2517   939.8087  0.129965 -379.891777 -379.883997 -379.883053 -379.923728  28.812 -1520.725391 -1530.063352 -1538.953900 -1413.401899
14077    gdb_14078                  CC1OC11CNC1=O       3.86983    1.629140    1.352700   4.2375   62.86 -0.2473  0.0124  0.2597   925.8970  0.117861 -399.797873 -399.790107 -399.789163 -399.830062  27.874 -1474.070724 -1482.528918 -1490.826470 -1373.634144
14078    gdb_14079                  CC1OC11COC1=N       3.93671    1.628780    1.358470   3.0329   63.62 -0.2692  0.0028  0.2720   925.6372  0.117892 -399.774251 -399.766782 -399.765838 -399.806052  27.296 -1459.247707 -1467.892271 -1476.189822 -1358.567653
14079    gdb_14080                  CC1OC11COC1=O       3.98273    1.621170    1.359760   4.3344   58.54 -0.2736 -0.0154  0.2582   908.6347  0.106010 -419.677586 -419.670296 -419.669352 -419.709286  26.196 -1410.860488 -1418.728823 -1426.433379 -1316.854619
14080    gdb_14081                  CN1CC11CCC1=O       3.52949    1.696710    1.392280   3.7958   70.89 -0.2289 -0.0265  0.2025   942.1671  0.140944 -363.836920 -363.829059 -363.828114 -363.869226  29.093 -1634.906301 -1645.082614 -1654.565530 -1521.428201
14081    gdb_14082                  CN1CC11CNC1=O       3.71521    1.691830    1.408230   4.6036   66.98 -0.2331  0.0231  0.2563   916.3213  0.130228 -379.902975 -379.895171 -379.894227 -379.935092  28.418 -1527.752237 -1537.075138 -1545.965685 -1420.532911
14082    gdb_14083                  CN1CC11COC1=N       3.76815    1.690710    1.417910   3.4547   67.67 -0.2456  0.0148  0.2603   915.4962  0.130289 -379.879379 -379.871879 -379.870934 -379.911091  27.827 -1512.945534 -1522.459198 -1531.349118 -1405.472068
14083    gdb_14084                  CN1CC11COC1=O       3.81018    1.682260    1.419540   4.9153   62.51 -0.2525 -0.0031  0.2494   898.7029  0.118414 -399.783864 -399.776532 -399.775587 -399.815490  26.741 -1465.279951 -1474.010483 -1482.307407 -1364.490083
14084    gdb_14085                  OC1CC11CCC1=O       3.46050    1.696000    1.385840   2.8257   66.82 -0.2356 -0.0180  0.2177   919.5746  0.129030 -383.729880 -383.722038 -383.721094 -383.762256  28.885 -1580.008676 -1589.308360 -1598.198907 -1473.312066
14085    gdb_14086                  OC1CC11CNC1=O       3.67819    1.668640    1.393190   3.2303   62.95 -0.2453  0.0316  0.2769   898.1231  0.118500 -399.795286 -399.787557 -399.786612 -399.827435  28.114 -1472.447358 -1480.928770 -1489.225694 -1371.985678
14086    gdb_14087                  OC1CC11COC1=N       3.74874    1.667890    1.395160   2.8756   63.44 -0.2559  0.0240  0.2799   898.6790  0.118596 -399.771846 -399.764432 -399.763488 -399.803542  27.535 -1457.738548 -1466.417624 -1474.715176 -1356.992605
14087    gdb_14088                  OC1CC11COC1=O       3.79092    1.662500    1.398180   4.7098   58.45 -0.2686  0.0066  0.2752   880.9466  0.106683 -419.676387 -419.669136 -419.668191 -419.708020  26.430 -1410.108104 -1418.000913 -1425.704841 -1316.060193
14088    gdb_14089                  OC1CC11NCC1=O       3.54706    1.756180    1.439110   2.6924   63.50 -0.2420 -0.0289  0.2131   878.0164  0.118251 -399.768051 -399.760734 -399.759790 -399.799711  27.483 -1455.357151 -1464.097096 -1472.394648 -1354.588618
14089    gdb_14090                  OC1CC11OCC1=O       3.65582    1.748420    1.445490   1.3444   60.06 -0.2492 -0.0376  0.2116   863.2567  0.105096 -419.643973 -419.636634 -419.635689 -419.675664  27.069 -1389.768028 -1397.605615 -1405.309543 -1295.756512
14090    gdb_14091                   CC1CC11CCC1C       2.94238    1.633660    1.401220   0.1157   82.46 -0.2561  0.0906  0.3468  1046.7622  0.199721 -313.055980 -313.047177 -313.046233 -313.089007  33.690 -2056.963207 -2070.992426 -2083.440949 -1911.074267
14091    gdb_14092                   CC1CC11CCC1O       2.99036    1.663210    1.430540   1.5003   75.29 -0.2495  0.0776  0.3271   994.5815  0.176601 -348.982900 -348.974502 -348.973557 -349.015406  32.262 -1874.771616 -1887.277243 -1898.539147 -1741.670682
14092    gdb_14093                   CC1CC11COC1C       3.18062    1.587960    1.418720   1.8124   75.12 -0.2379  0.0797  0.3175  1008.5704  0.175938 -348.978513 -348.969964 -348.969020 -349.011359  31.953 -1872.018734 -1884.429607 -1895.692139 -1739.131153
14093    gdb_14094                   CC1CC11OCC1C       3.10434    1.658830    1.464000   1.6757   75.26 -0.2213  0.0825  0.3038   994.7270  0.175812 -348.978215 -348.969590 -348.968646 -349.011305  32.082 -1871.831737 -1884.194919 -1895.457450 -1739.097268
14094    gdb_14095                   CC1CC11OCC1O       3.13834    1.709790    1.499170   2.2800   68.69 -0.2246  0.0625  0.2872   941.5167  0.152249 -384.900995 -384.892623 -384.891678 -384.933727  30.907 -1687.042259 -1697.786468 -1707.862380 -1567.198080
14095    gdb_14096                   CC1CCC11CC1O       2.95646    1.684230    1.470450   1.1820   75.25 -0.2469  0.0792  0.3261   982.3041  0.176188 -348.977461 -348.968927 -348.967982 -349.010599  32.402 -1871.358595 -1883.778880 -1895.040784 -1738.654247
14096    gdb_14097                   CC1COC11CC1O       3.02839    1.762720    1.467840   1.5334   68.09 -0.2240  0.0670  0.2910   939.9918  0.152252 -384.898966 -384.890697 -384.889753 -384.931717  30.835 -1685.769043 -1696.577886 -1706.654425 -1565.936787
14097    gdb_14098                   CC1NC11CCC1O       3.08359    1.666810    1.413320   1.4474   71.82 -0.2379  0.0713  0.3092   979.3863  0.165340 -365.028510 -365.020265 -365.019321 -365.060870  31.435 -1754.788130 -1766.500586 -1777.170121 -1627.972954
14098    gdb_14099                   CC1NC11COC1C       3.29632    1.586740    1.396810   2.0237   71.73 -0.2410  0.0682  0.3092   995.4525  0.164518 -365.023229 -365.014799 -365.013855 -365.056014  31.192 -1751.474255 -1763.070622 -1773.740157 -1624.925770
14099    gdb_14100                   CC1OC11CCC1C       3.13521    1.639000    1.371480   1.7304   75.23 -0.2509  0.0788  0.3297  1019.2403  0.175682 -348.988462 -348.979899 -348.978955 -349.021250  32.188 -1878.261821 -1890.663909 -1901.926441 -1745.337845
14100    gdb_14101                   CC1OC11CCC1O       3.18975    1.682610    1.409020   1.9511   68.45 -0.2503  0.0601  0.3104   964.0950  0.152157 -384.912506 -384.904168 -384.903224 -384.945049  31.027 -1694.265515 -1705.031059 -1715.107599 -1574.302737
14101    gdb_14102                   CC1OC11COC1C       3.41209    1.586950    1.381560   1.9261   68.04 -0.2499  0.0780  0.3279   984.0224  0.151711 -384.908305 -384.899960 -384.899016 -384.941030  30.522 -1691.629350 -1702.390501 -1712.467041 -1571.780778
14102    gdb_14103                   CC1OCC11CC1O       3.10875    1.711440    1.452950   2.9015   68.08 -0.2383  0.0715  0.3099   942.9014  0.152390 -384.899680 -384.891453 -384.890509 -384.932261  30.680 -1686.217084 -1697.052282 -1707.128822 -1566.278152
14103    gdb_14104                   CC1OCC11CN1C       3.13495    1.731540    1.464770   1.8546   71.97 -0.2339  0.0771  0.3109   958.2287  0.164248 -365.012105 -365.003779 -365.002835 -365.044656  30.968 -1744.493845 -1756.155473 -1766.825008 -1617.798523
14104    gdb_14105                   CN1CC11CCC1O       3.01349    1.838380    1.550560   2.7418   72.05 -0.2385  0.0805  0.3190   925.5198  0.165235 -365.018986 -365.010980 -365.010036 -365.051045  30.845 -1748.811735 -1760.674165 -1771.343700 -1621.807678
14105    gdb_14106                   OC1CC11CCC1O       3.06200    1.699770    1.457840   1.4162   68.24 -0.2471  0.0759  0.3230   939.8072  0.153064 -384.904806 -384.896711 -384.895766 -384.937035  31.000 -1689.433696 -1700.351725 -1710.427637 -1569.273880
14106    gdb_14107                   OC1CC11OCC1O       3.22232    1.746900    1.534280   1.4181   60.90 -0.2393  0.0544  0.2937   882.3828  0.129128 -420.823950 -420.816206 -420.815262 -420.855963  29.183 -1502.362595 -1511.723147 -1520.613694 -1395.182175
14107    gdb_14108                CC(=O)C12CC1CC2       3.70711    1.740800    1.364820   2.7936   73.14 -0.2365 -0.0109  0.2256   946.8624  0.153245 -347.803218 -347.795342 -347.794398 -347.835608  29.542 -1762.362164 -1773.418245 -1783.494785 -1642.559401
14108    gdb_14109                CC(=O)C12CC1CO2       3.74480    1.856960    1.426190   2.2262   66.18 -0.2397 -0.0220  0.2177   887.3543  0.128877 -383.718349 -383.710665 -383.709721 -383.750652  28.119 -1572.772870 -1582.171700 -1591.062247 -1466.030451
14109    gdb_14110                CC(=O)C12CC1OC2       3.87553    1.745060    1.358940   1.8846   65.84 -0.2439 -0.0206  0.2233   908.5206  0.129050 -383.715667 -383.708041 -383.707097 -383.747879  28.013 -1571.089891 -1580.525116 -1589.415664 -1464.290369
14110    gdb_14111                CC(=O)C12CCC1N2       3.86798    1.744920    1.368560   2.6607   69.34 -0.2389 -0.0171  0.2218   927.4506  0.141816 -363.846124 -363.838331 -363.837387 -363.878553  28.713 -1640.681894 -1650.900878 -1660.384421 -1527.280977
14111    gdb_14112                CC(=O)C12CCC1O2       3.98071    1.749800    1.372820   2.1892   65.94 -0.2498 -0.0277  0.2221   911.2866  0.128682 -383.725313 -383.717564 -383.716620 -383.757679  28.249 -1577.142843 -1586.500884 -1595.391432 -1470.439957
14112    gdb_14113                CC(=O)C12CN1CC2       3.78828    1.788310    1.410780   2.4103   69.15 -0.2388 -0.0223  0.2165   912.1623  0.141692 -363.839059 -363.831354 -363.830410 -363.871186  28.660 -1636.248543 -1646.522748 -1656.006291 -1522.658119
14113    gdb_14114                NC(=O)C12CC1CC2       3.86315    1.750660    1.387390   3.3484   69.16 -0.2402  0.0260  0.2662   914.0193  0.143184 -363.873877 -363.866266 -363.865322 -363.905763  29.066 -1658.097151 -1668.430342 -1677.913885 -1544.355497
14114    gdb_14115                NC(=O)C12CC1CO2       3.89449    1.884190    1.450550   2.6624   62.06 -0.2414  0.0163  0.2577   853.0435  0.118966 -399.791497 -399.784114 -399.783170 -399.823163  27.590 -1470.069727 -1478.768257 -1487.065808 -1369.304959
14115    gdb_14116                NC(=O)C12CC1OC2       4.05272    1.752160    1.379370   3.0254   61.79 -0.2456  0.0160  0.2616   876.6083  0.118845 -399.785640 -399.778199 -399.777255 -399.817503  27.644 -1466.394407 -1475.056541 -1483.354092 -1365.753258
14116    gdb_14117                NC(=O)C12CCC1N2       4.01043    1.771100    1.389220   2.9241   65.31 -0.2396  0.0186  0.2582   893.0386  0.131889 -379.919561 -379.912151 -379.911207 -379.951265  28.095 -1538.160101 -1547.730241 -1556.620788 -1430.681614
14117    gdb_14118                NC(=O)C12CCC1O2       4.12997    1.771430    1.394090   2.3369   61.76 -0.2506  0.0076  0.2582   877.7635  0.118777 -399.798035 -399.790674 -399.789729 -399.829690  27.655 -1474.172381 -1482.884716 -1491.181640 -1373.400710
14118    gdb_14119                NC(=O)C12CN1CC2       3.93519    1.765900    1.475820   2.4864   64.80 -0.2405  0.0173  0.2578   875.0989  0.131884 -379.910993 -379.903698 -379.902753 -379.942597  27.811 -1532.783604 -1542.425907 -1551.315827 -1425.242366
14119    gdb_14120        [O-]C(=O)C12CC1C[NH2+]2       3.88251    1.865470    1.438750   4.9435   61.61 -0.2540  0.0030  0.2570   853.9875  0.120440 -399.794593 -399.787808 -399.786864 -399.825691  25.822 -1472.012495 -1481.086275 -1489.383826 -1370.891302
14120    gdb_14121        [O-]C(=O)C12CC1[NH2+]C2       3.91449    1.799850    1.417900  13.1766   62.61 -0.1795 -0.0181  0.1614   863.1813  0.119887 -399.730154 -399.723043 -399.722099 -399.761907  26.270 -1431.576442 -1440.445654 -1448.743206 -1330.866268
14121    gdb_14122                 CC(C)C12CC1CC2       3.54149    1.567070    1.335230   0.3355   81.74 -0.2426  0.0840  0.3266  1047.3219  0.200103 -313.051614 -313.043004 -313.042059 -313.084457  33.320 -2054.223503 -2068.373830 -2080.821727 -1908.219101
14122    gdb_14123                 CC(C)C12CC1CO2       3.58320    1.659380    1.393880   1.5391   74.73 -0.2290  0.0841  0.3130   986.8621  0.176162 -348.970026 -348.961714 -348.960770 -349.002529  31.768 -1866.693065 -1879.252658 -1890.515190 -1733.590249
14123    gdb_14124                 CC(C)C12CC1OC2       3.69094    1.554160    1.333660   1.9440   74.17 -0.2281  0.0716  0.2997  1009.8310  0.176047 -348.964882 -348.956526 -348.955581 -348.997600  31.759 -1863.465159 -1875.997141 -1887.259045 -1730.497257
14124    gdb_14125                 CC(C)C12CCC1O2       3.56598    1.562050    1.416490   1.7754   74.48 -0.2441  0.0814  0.3255  1000.6743  0.175862 -348.978939 -348.970507 -348.969563 -349.011713  31.944 -1872.286053 -1884.770345 -1896.032876 -1739.353292
14125    gdb_14126                 CC(O)C12CC1CC2       3.67294    1.586640    1.342640   1.2408   74.72 -0.2451  0.0746  0.3197  1001.1591  0.176808 -348.977497 -348.969193 -348.968249 -349.009954  32.015 -1871.381185 -1883.945798 -1895.208329 -1738.249503
14126    gdb_14127                 CC(O)C12CC1CO2       3.70171    1.686930    1.396770   0.9675   67.67 -0.2332  0.0731  0.3063   941.4753  0.152620 -384.894489 -384.886388 -384.885444 -384.926878  30.590 -1682.959685 -1693.873949 -1703.950489 -1562.900271
14127    gdb_14128                 CC(O)C12CC1OC2       3.83508    1.574690    1.337450   2.2620   67.23 -0.2320  0.0690  0.3010   964.3239  0.152625 -384.890125 -384.882032 -384.881087 -384.922629  30.501 -1680.221236 -1691.140520 -1701.216432 -1560.233985
14128    gdb_14129                 CC(O)C12CCC1N2       3.61382    1.572930    1.415990   2.1830   71.03 -0.2480  0.0692  0.3172   973.3128  0.165295 -365.021559 -365.013284 -365.012340 -365.054184  31.277 -1750.426315 -1762.119946 -1772.789481 -1623.777429
14129    gdb_14130                 CC(O)C12CCC1O2       3.69987    1.576480    1.418060   1.4701   67.44 -0.2490  0.0666  0.3156   957.5120  0.152240 -384.902607 -384.894358 -384.893414 -384.935238  30.827 -1688.053803 -1698.875196 -1708.951736 -1568.146246
14130    gdb_14131                 CC(O)C12CN1CC2       3.56762    1.593460    1.452750   2.0735   70.58 -0.2331  0.0607  0.2939   959.4880  0.165111 -365.014643 -365.006382 -365.005438 -365.047446  31.203 -1746.086463 -1757.788878 -1768.458414 -1619.549273
14131    gdb_14132                 CN(C)C12CC1OC2       3.85342    1.596010    1.445360   2.0879   71.30 -0.2097  0.0735  0.2832   955.4481  0.164370 -364.993000 -364.984793 -364.983849 -365.025790  30.804 -1732.505286 -1744.241587 -1754.911122 -1605.959938
14132    gdb_14133                  CC1CC11CC=CC1       4.08698    1.544770    1.349350   0.1525   79.93 -0.2310  0.0329  0.2639  1001.7731  0.177783 -311.873530 -311.865712 -311.864768 -311.906005  30.323 -1942.816810 -1955.687019 -1966.949551 -1809.952447
14133    gdb_14134                  CC1CC11CN=CO1       4.29344    1.629290    1.432450   1.8924   68.55 -0.2331  0.0251  0.2582   918.5626  0.142763 -363.865031 -363.857640 -363.856696 -363.896828  27.707 -1652.546207 -1663.017449 -1672.500993 -1538.748704
14134    gdb_14135                  CC1OC11CC=CC1       4.50528    1.553650    1.343790   1.7389   72.78 -0.2424  0.0255  0.2678   966.7874  0.153474 -347.805290 -347.797687 -347.796743 -347.837292  28.975 -1763.662363 -1774.889754 -1784.966293 -1643.616126
14135    gdb_14136                  OC1CC11CC=CC1       3.96461    1.631950    1.413620   1.3501   72.85 -0.2311  0.0335  0.2646   933.4887  0.154285 -347.796408 -347.788925 -347.787980 -347.828288  29.078 -1758.088828 -1769.391520 -1779.467432 -1637.966035
14136    gdb_14137                  OC1CC11CN=CO1       4.37822    1.682710    1.466040   2.9387   61.54 -0.2360  0.0238  0.2597   860.6149  0.119202 -399.786126 -399.779075 -399.778131 -399.817521  26.440 -1466.699376 -1475.606239 -1483.903790 -1365.764553
14137    gdb_14138                  CC1CC11CCC=C1       4.09601    1.528470    1.339950   0.2050   81.89 -0.2148  0.0311  0.2460  1011.6172  0.177965 -311.875491 -311.867617 -311.866672 -311.907717  30.472 -1944.047355 -1956.882424 -1968.144328 -1811.026742
14138    gdb_14139                  CC1CC11COC=N1       4.26546    1.623650    1.423320   1.4905   69.56 -0.2268  0.0231  0.2499   920.7621  0.143010 -363.866516 -363.859148 -363.858204 -363.898236  27.636 -1653.478057 -1663.963733 -1673.447276 -1539.632237
14139    gdb_14140                  CC1CC11OCC=C1       4.12295    1.664290    1.445150   1.2975   75.66 -0.2070  0.0177  0.2247   935.5984  0.153491 -347.795501 -347.787849 -347.786905 -347.827442  29.092 -1757.519677 -1768.716320 -1778.792860 -1637.435162
14140    gdb_14141                  CC1NC11CCC=C1       4.30606    1.531060    1.334690   1.3047   78.85 -0.2181  0.0190  0.2370   993.6677  0.166661 -327.921868 -327.914134 -327.913190 -327.953987  29.641 -1824.545168 -1836.578908 -1847.248444 -1697.834786
14141    gdb_14142                  CC1OC11CCC=C1       4.39452    1.546380    1.338580   1.8951   74.49 -0.2369  0.0139  0.2508   975.7916  0.153758 -347.807124 -347.799400 -347.798456 -347.839791  28.983 -1764.813214 -1775.964677 -1786.041216 -1645.184271
14142    gdb_14143                  OC1CC11CCC=C1       3.99629    1.609080    1.395000   1.2313   74.61 -0.2174  0.0282  0.2456   944.8899  0.154438 -347.797559 -347.790005 -347.789061 -347.829416  29.211 -1758.811091 -1770.069230 -1780.145769 -1638.673865
14143    gdb_14144                  OC1CC11COC=N1       4.37044    1.679090    1.456260   1.8340   62.33 -0.2295  0.0205  0.2500   862.1944  0.119550 -399.788610 -399.781586 -399.780642 -399.819928  26.335 -1468.258108 -1477.181914 -1485.479465 -1367.274968
14144    gdb_14145                  OC1CC11OCC=C1       4.18115    1.742110    1.485000   2.6988   67.91 -0.2165  0.0082  0.2247   871.9330  0.130176 -383.717038 -383.709883 -383.708939 -383.748326  27.600 -1571.950206 -1581.680988 -1590.571535 -1464.570865
14145    gdb_14146                   CC1CC11CCCC1       3.85755    1.478800    1.285850   0.1400   81.94 -0.2527  0.0902  0.3429  1068.0040  0.201884 -313.080525 -313.072365 -313.071421 -313.113322  31.845 -2072.365415 -2086.798122 -2099.246646 -1926.332148
14146    gdb_14147                   CC1CC11CCCO1       4.05555    1.538710    1.341590   1.3289   75.23 -0.2239  0.0888  0.3126  1009.8840  0.177716 -349.002372 -348.994363 -348.993419 -349.035273  30.443 -1886.990472 -1899.740199 -1911.002731 -1754.137404
14147    gdb_14148                   CC1CC11CCOC1       4.00705    1.494880    1.310680   1.5617   74.68 -0.2463  0.0908  0.3372  1017.9998  0.178045 -348.998396 -348.990448 -348.989504 -349.031031  30.173 -1884.495496 -1897.283502 -1908.546033 -1751.475510
14148    gdb_14149                   CC1CC11COCO1       4.27259    1.561200    1.366180   1.3725   67.84 -0.2420  0.0863  0.3283   960.0355  0.153831 -384.923596 -384.915801 -384.914856 -384.956275  28.733 -1701.224590 -1712.330871 -1722.406783 -1581.347153
14149    gdb_14150                   CC1NC11CCOC1       4.27143    1.483480    1.301180   1.5877   71.20 -0.2373  0.0760  0.3133  1003.0032  0.166659 -365.043029 -365.035216 -365.034271 -365.075495  29.393 -1763.898934 -1775.882473 -1786.551381 -1637.150273
14150    gdb_14151                   CC1OC11CCCC1       4.23116    1.483730    1.283850   1.7593   74.76 -0.2502  0.0811  0.3313  1032.4001  0.177608 -349.012883 -349.004907 -349.003963 -349.045444  30.484 -1893.586219 -1906.356654 -1917.619186 -1760.519798
14151    gdb_14152                   CC1OC11CCOC1       4.43227    1.491780    1.302240   2.4916   67.51 -0.2455  0.0810  0.3266   985.7096  0.153789 -384.928827 -384.921116 -384.920171 -384.961059  28.777 -1704.507089 -1715.666082 -1725.741994 -1584.349156
14152    gdb_14153                   CN1CC11CCOC1       4.08125    1.563520    1.372110   1.9889   71.55 -0.2296  0.0850  0.3146   970.3036  0.166269 -365.032146 -365.024422 -365.023478 -365.064395  29.243 -1757.069753 -1769.109141 -1779.778676 -1630.184923
14153    gdb_14154                   OC1CC11CCCC1       3.79189    1.552470    1.335040   1.1895   74.81 -0.2511  0.0804  0.3314   999.9390  0.178329 -349.003603 -348.995732 -348.994788 -349.036189  30.620 -1887.762935 -1900.599259 -1911.861791 -1754.712202
14154    gdb_14155                   OC1CC11CCCO1       3.79709    1.627540    1.451830   0.8305   67.94 -0.2282  0.0798  0.3080   931.7690  0.154312 -384.924964 -384.917318 -384.916373 -384.957189  29.136 -1702.083022 -1713.282803 -1723.358715 -1581.920696
14155    gdb_14156                   OC1CC11CCOC1       3.83685    1.613460    1.389510   2.4868   67.77 -0.2406  0.0749  0.3155   938.3562  0.154283 -384.921462 -384.913707 -384.912763 -384.954298  29.019 -1699.885485 -1711.016868 -1721.093407 -1580.106568
14156    gdb_14157                   OC1CC11COCO1       3.99838    1.654800    1.471330   2.2218   60.73 -0.2442  0.0704  0.3146   884.1563  0.130374 -420.845534 -420.838115 -420.837171 -420.877609  27.443 -1515.906749 -1525.471241 -1534.361789 -1408.765235
14157    gdb_14158                CC1(C)C2CC1C=C2       3.26544    2.242620    1.821290   0.1861   78.73 -0.2209  0.0163  0.2372   837.9975  0.177812 -311.836593 -311.829253 -311.828309 -311.867371  30.371 -1919.638510 -1932.808669 -1944.071200 -1785.709264
14158    gdb_14159                CC1(C)C2OC1C=C2       3.35631    2.299510    1.844840   1.8022   71.00 -0.2320 -0.0004  0.2316   800.7802  0.153406 -347.757901 -347.750744 -347.749800 -347.788536  29.100 -1733.925339 -1745.432599 -1755.509138 -1613.021297
14159    gdb_14160                CC1(O)C2CC1C=C2       3.40076    2.287150    1.878350   1.2847   71.54 -0.2364  0.0034  0.2398   789.1559  0.154548 -347.773434 -347.766535 -347.765591 -347.803839  28.754 -1743.672436 -1755.341593 -1765.418133 -1622.624067
14160    gdb_14161                CC1(O)C2NC1C=C2       3.45265    2.326400    1.895310   0.7931   68.03 -0.2119  0.0089  0.2208   769.6452  0.142703 -363.809196 -363.802144 -363.801200 -363.839749  28.537 -1617.509242 -1628.193210 -1637.676753 -1502.931118
14161    gdb_14162                CC1(O)C2OC1C=C2       3.49621    2.340590    1.898320   1.9555   64.12 -0.2333  0.0042  0.2375   754.9353  0.129609 -383.688225 -383.681207 -383.680262 -383.718809  28.020 -1553.869789 -1563.686540 -1572.576460 -1446.048682
14162    gdb_14163                 CC1(C)C2CC1CC2       3.09083    2.134670    1.772950   0.0600   80.93 -0.2745  0.0838  0.3583   886.7775  0.202394 -313.066136 -313.058551 -313.057606 -313.097208  31.410 -2063.336188 -2078.129713 -2090.577609 -1916.220468
14163    gdb_14164                 CC1(C)C2CC1OC2       3.20390    2.213800    1.806040   1.6046   73.84 -0.2341  0.0877  0.3217   841.2512  0.178131 -348.984548 -348.977143 -348.976199 -349.015520  30.026 -1875.805751 -1888.934494 -1900.197026 -1741.742218
14164    gdb_14165                 CC1(C)C2CCC1O2       3.18782    2.179690    1.795080   1.6613   73.60 -0.2424  0.0858  0.3282   849.5337  0.178008 -348.992131 -348.984696 -348.983751 -349.023090  30.167 -1880.564152 -1893.674070 -1904.935974 -1746.492461
14165    gdb_14166                 CC1(O)C2CC1CC2       3.19232    2.197200    1.836730   1.3697   73.92 -0.2523  0.0731  0.3254   836.3958  0.178530 -349.000665 -348.993286 -348.992342 -349.031457  30.400 -1885.919314 -1899.064372 -1910.326904 -1751.742829
14166    gdb_14167                 CC1(O)C2CC1OC2       3.32399    2.269180    1.869020   1.5786   66.46 -0.2404  0.0799  0.3203   791.3143  0.155014 -384.919861 -384.912971 -384.912027 -384.950319  28.347 -1698.880844 -1710.555021 -1720.631561 -1577.609709
14167    gdb_14168                 CC1(O)C2CCC1O2       3.27104    2.210750    1.827540   1.6332   66.21 -0.2483  0.0818  0.3302   804.4369  0.154615 -384.922172 -384.915132 -384.914188 -384.952815  28.685 -1700.331017 -1711.911068 -1721.987607 -1579.175972
14168    gdb_14169                CC1(C)C2CC=CC12       3.73192    1.709340    1.689450   0.1574   79.89 -0.2203  0.0233  0.2436   910.6722  0.177632 -311.875653 -311.867947 -311.867003 -311.906860  30.864 -1944.149011 -1957.089502 -1968.352033 -1810.488967
14169    gdb_14170                CC1(C)C2OC=NC12       3.96069    1.835400    1.782520   1.5802   67.43 -0.2353  0.0157  0.2510   828.2886  0.142433 -363.863275 -363.855896 -363.854952 -363.894478  28.155 -1651.444301 -1661.923074 -1671.406617 -1537.274058
14170    gdb_14171                CC1(O)C2CC=CC12       3.80395    1.725570    1.709040   1.2099   72.59 -0.2160  0.0204  0.2364   864.9190  0.153913 -347.800764 -347.793354 -347.792410 -347.831700  29.738 -1760.822257 -1772.170757 -1782.247297 -1640.107096
14171    gdb_14172                CC1(O)C2OC=NC12       4.03901    1.851560    1.803350   2.2885   60.12 -0.2357  0.0108  0.2466   784.2333  0.118688 -399.785742 -399.778685 -399.777741 -399.816632  26.993 -1466.458413 -1475.361510 -1483.659062 -1365.206698
14172    gdb_14173                 CC1(C)C2CCCC12       3.44730    1.628390    1.614140   0.1494   81.35 -0.2512  0.0805  0.3317   973.9430  0.201525 -313.080648 -313.072295 -313.071350 -313.112845  32.488 -2072.442599 -2086.754197 -2099.202093 -1926.032826
14173    gdb_14174                 CC1(C)C2CCOC12       3.74315    1.648270    1.628720   1.4121   74.61 -0.2295  0.0858  0.3153   930.5108  0.177404 -348.999571 -348.991534 -348.990590 -349.031482  30.906 -1885.232819 -1897.964976 -1909.227508 -1751.758517
14174    gdb_14175                 CC1(C)C2COCC12       3.63535    1.706530    1.659540   1.4843   74.58 -0.2425  0.0851  0.3276   914.0268  0.177809 -349.003558 -348.995690 -348.994746 -349.035074  30.664 -1887.734697 -1900.572904 -1911.835435 -1754.012529
14175    gdb_14176                 CC1(C)C2OCOC12       3.91968    1.711610    1.682050   1.1363   67.49 -0.2424  0.0953  0.3376   878.0870  0.153181 -384.920441 -384.912612 -384.911668 -384.952233  29.398 -1699.244799 -1710.329745 -1720.406285 -1578.810761
14176    gdb_14177                 CC1(O)C2CCCC12       3.50233    1.645580    1.631520   1.3841   74.05 -0.2396  0.0746  0.3142   927.0893  0.177699 -349.005920 -348.997839 -348.996895 -349.037867  31.422 -1889.216873 -1901.921421 -1913.183952 -1755.765162
14177    gdb_14178                 CC1(O)C2CCOC12       3.81850    1.663430    1.640740   0.4669   67.19 -0.2248  0.0743  0.2991   884.7699  0.153588 -384.923963 -384.916219 -384.915275 -384.955567  29.827 -1701.454885 -1712.593170 -1722.669710 -1580.902876
14178    gdb_14179                 CC1(O)C2COCC12       3.69978    1.725610    1.680630   1.2630   67.28 -0.2437  0.0769  0.3206   866.7114  0.153976 -384.928108 -384.920507 -384.919562 -384.959385  29.598 -1704.055910 -1715.283929 -1725.359841 -1583.298706
14179    gdb_14180                 CC1(O)C2OCOC12       3.99656    1.728280    1.701900   1.1697   60.13 -0.2381  0.0703  0.3084   831.8939  0.129473 -420.843670 -420.836157 -420.835213 -420.875157  28.247 -1514.737073 -1524.242579 -1533.133126 -1407.226583
14180    gdb_14181                 CC12CC3C1CC23C       2.64924    2.224690    2.106130   0.2735   79.60 -0.2692  0.0945  0.3637   844.2140  0.176744 -311.810612 -311.803032 -311.802088 -311.841693  30.415 -1903.335198 -1916.354755 -1927.617287 -1769.596088
14181    gdb_14182                 CC12CC3C1CC23O       2.69337    2.289480    2.164820   1.1087   72.13 -0.2518  0.0799  0.3317   796.2461  0.153411 -347.737598 -347.730334 -347.729390 -347.768388  29.148 -1721.185023 -1732.625140 -1742.701680 -1600.378246
14182    gdb_14183                 CC12CC3C1OC23C       2.76410    2.268470    2.098290   1.7352   71.80 -0.2253  0.0880  0.3134   808.1773  0.152441 -347.728240 -347.720800 -347.719856 -347.759309  29.244 -1715.312794 -1726.642469 -1736.719009 -1594.681092
14183    gdb_14184                 CC12CC3N1CC23O       2.78182    2.301010    2.179160   1.4917   68.64 -0.2403  0.0743  0.3146   775.5972  0.141649 -363.773962 -363.766769 -363.765825 -363.804744  28.445 -1595.399589 -1605.995079 -1615.478622 -1480.965166
14184    gdb_14185                 CC12CN3C1CC23C       2.74827    2.230760    2.118840   1.9112   75.76 -0.2235  0.0902  0.3137   823.8801  0.165031 -327.844398 -327.836898 -327.835953 -327.875453  29.738 -1775.932046 -1788.112623 -1798.781531 -1648.553994
14185    gdb_14186                 CC12NC3C1NC23C       2.78548    2.247020    2.108570   1.5507   72.10 -0.2188  0.0777  0.2966   805.2318  0.153992 -343.882981 -343.875626 -343.874682 -343.913966  28.994 -1651.539055 -1662.921440 -1672.997980 -1530.494451
14186    gdb_14187                 CC12NC3C1OC23C       2.85093    2.245630    2.088320   1.7029   68.12 -0.2309  0.0689  0.2998   792.1170  0.140942 -363.762078 -363.754752 -363.753808 -363.793092  28.550 -1587.942272 -1598.454303 -1607.937847 -1473.653431
14187    gdb_14188                 CC12OC3C1CC23O       2.82761    2.312410    2.138580   2.4831   64.44 -0.2255  0.0716  0.2972   763.3571  0.128850 -383.652205 -383.645019 -383.644075 -383.683070  28.071 -1531.266915 -1540.978244 -1549.868791 -1423.622138
14188    gdb_14189                 CC12OC3C1OC23C       2.91515    2.245730    2.089030   0.6617   64.44 -0.2389  0.0640  0.3030   777.2086  0.127771 -383.640796 -383.633497 -383.632552 -383.671835  28.129 -1524.107664 -1533.748085 -1542.638005 -1416.572075
14189    gdb_14190                 OC12CC3C1CC23O       2.80935    2.248230    2.198860   0.9309   64.52 -0.2328  0.0619  0.2947   755.6654  0.130008 -383.663401 -383.656408 -383.655464 -383.693981  27.928 -1538.292505 -1548.124944 -1557.015491 -1430.468889
14190    gdb_14191               CC12CC3C(C1)OC23       3.57404    2.264080    2.051670   1.6405   70.30 -0.2344  0.0870  0.3214   765.5250  0.155631 -347.768069 -347.761798 -347.760854 -347.797971  26.249 -1740.305850 -1752.369083 -1762.445623 -1618.941845
14191    gdb_14192               CC12CC3C(CC13)C2       3.48324    2.209210    2.025910   0.0653   78.04 -0.2656  0.0967  0.3624   804.4636  0.179698 -311.846470 -311.840008 -311.839064 -311.876445  27.616 -1925.836416 -1939.557528 -1950.820059 -1791.403281
14192    gdb_14193               CC12CC3C(CC13)O2       3.57651    2.356240    2.104430   1.4176   71.00 -0.2373  0.0953  0.3326   755.6848  0.155311 -347.771158 -347.764868 -347.763924 -347.801037  26.416 -1742.244226 -1754.295536 -1764.372075 -1620.865787
14193    gdb_14194                 CC12CC3CC1C3O2       3.71599    2.219860    2.091220   1.5093   70.42 -0.2362  0.0952  0.3313   763.1399  0.155573 -347.772533 -347.766260 -347.765316 -347.802419  26.314 -1743.107050 -1755.169028 -1765.245568 -1621.733005
14194    gdb_14195                 CC12CC3NC1C3O2       3.78235    2.240740    2.102750   1.6771   66.83 -0.2290  0.0794  0.3084   742.3663  0.144194 -363.813655 -363.807498 -363.806554 -363.843497  25.561 -1620.307304 -1631.552893 -1641.036436 -1505.283022
14195    gdb_14196                 CC12CC3OC1C3N2       3.69736    2.271900    2.086780   1.6060   66.81 -0.2307  0.0744  0.3051   743.0624  0.144176 -363.811681 -363.805534 -363.804590 -363.841511  25.563 -1619.068601 -1630.320465 -1639.804009 -1504.036789
14196    gdb_14197                 CC12CC3OC1C3O2       3.81499    2.271810    2.115060   0.5219   63.01 -0.2400  0.0717  0.3117   724.9866  0.131244 -383.692346 -383.686260 -383.685315 -383.722159  24.989 -1556.455753 -1566.857343 -1575.747263 -1448.150837
14197    gdb_14198               CC12CN3C(CC13)C2       3.60242    2.226900    2.057380   1.6565   74.10 -0.2224  0.0905  0.3129   782.1837  0.168112 -327.881191 -327.874824 -327.873879 -327.911130  26.817 -1799.019985 -1811.911530 -1822.580438 -1670.941633
14198    gdb_14199               OC12CC3C(C1)OC23       3.62291    2.324900    2.104740   2.5561   62.78 -0.2375  0.0698  0.3072   717.1154  0.131938 -383.691659 -383.685621 -383.684677 -383.721383  25.143 -1556.024655 -1566.456364 -1575.346912 -1447.663891
14199    gdb_14200               OC12CC3C(CC13)C2       3.52756    2.267060    2.077650   1.2826   70.54 -0.2477  0.0788  0.3266   755.7730  0.156084 -347.771617 -347.765394 -347.764450 -347.801399  26.508 -1742.532252 -1754.625606 -1764.702145 -1621.092945
14200    gdb_14201                 OC12CC3C1CN3C2       3.65732    2.301300    2.109020   1.1294   66.78 -0.2163  0.0678  0.2842   731.0648  0.144454 -363.797131 -363.791006 -363.790061 -363.826881  25.696 -1609.938345 -1621.204014 -1630.686931 -1494.856332
14201    gdb_14202               OC12CN3C(CC13)C2       3.63602    2.288940    2.111400   2.0380   66.76 -0.2240  0.0711  0.2951   733.4896  0.144480 -363.806075 -363.799929 -363.798984 -363.835859  25.701 -1615.550786 -1626.803277 -1636.286193 -1500.490108
14202    gdb_14203                 CC12C3CC1CC23O       2.72960    2.416520    1.847090   0.9186   71.76 -0.2297  0.0811  0.3108   821.9874  0.153971 -347.755424 -347.748111 -347.747167 -347.786358  29.100 -1732.370999 -1743.780368 -1753.856907 -1611.654583
14203    gdb_14204                 CC12C3CN1CC23O       2.81115    2.459480    1.887270   1.9989   68.10 -0.2153  0.0730  0.2883   794.7956  0.142316 -363.784464 -363.777281 -363.776337 -363.815313  28.266 -1601.989689 -1612.591453 -1622.074997 -1487.597308
14204    gdb_14205                 CC12C3OC1CC23O       2.76326    2.474220    1.851080   0.8720   64.00 -0.2158  0.0704  0.2862   787.1794  0.129743 -383.667613 -383.660502 -383.659558 -383.698479  27.733 -1540.935573 -1550.693966 -1559.584513 -1433.291424
14205    gdb_14206                 CC12CC3CC1C23C       2.68969    2.359460    1.806320   0.4674   79.21 -0.2279  0.0937  0.3215   870.2627  0.177482 -311.833241 -311.825591 -311.824647 -311.864496  30.318 -1917.535100 -1930.510731 -1941.773262 -1783.905176
14206    gdb_14207                 CC12CC3CC1C23O       2.78920    2.371690    1.845400   1.1378   71.70 -0.2286  0.0739  0.3025   823.0710  0.154027 -347.752653 -347.745380 -347.744436 -347.783521  29.068 -1730.632171 -1742.066640 -1752.143180 -1609.874340
14207    gdb_14208                 CC12CC3CN1C23C       2.72246    2.460610    1.850760   1.6047   75.50 -0.2262  0.0931  0.3193   841.6992  0.165658 -327.876387 -327.868831 -327.867886 -327.907593  29.596 -1796.005432 -1808.150868 -1818.819776 -1668.722134
14208    gdb_14209                 CC12CC3OC1C23C       2.71531    2.417890    1.810150   2.0144   71.48 -0.2205  0.0805  0.3010   835.6887  0.153193 -347.746420 -347.738942 -347.737998 -347.777648  29.005 -1726.720908 -1738.026738 -1748.103277 -1606.188979
14209    gdb_14210                 CC12CC3OC1C23O       2.82101    2.428260    1.850640   0.9790   64.11 -0.2233  0.0667  0.2900   787.9022  0.129828 -383.666396 -383.659343 -383.658399 -383.697179  27.660 -1540.171895 -1549.966683 -1558.857230 -1432.475663
14210    gdb_14211                 CC12CN3CC1C23C       2.78849    2.390240    1.845080   1.7666   75.36 -0.2160  0.0891  0.3051   842.7930  0.165769 -327.862975 -327.855422 -327.854478 -327.894195  29.542 -1787.589281 -1799.736600 -1810.406136 -1660.314768
14211    gdb_14212                 CC12OC3CC1C23C       2.69815    2.493540    1.828510   1.8249   71.72 -0.2209  0.0907  0.3116   831.5081  0.153177 -347.750848 -347.743379 -347.742435 -347.782055  29.033 -1729.499518 -1740.810995 -1750.887534 -1608.954411
14212    gdb_14213                 CC12OC3CC1C23O       2.77782    2.521000    1.863180   2.4083   64.46 -0.2282  0.0667  0.2949   784.8020  0.129727 -383.670190 -383.663111 -383.662167 -383.700991  27.751 -1542.552664 -1552.331137 -1561.221684 -1434.867727
14213    gdb_14214                 OC12CC3CC1C23O       2.80285    2.438980    1.879460   2.1771   64.30 -0.2262  0.0701  0.2964   777.3515  0.130426 -383.672185 -383.665256 -383.664312 -383.702681  27.889 -1543.804544 -1553.677143 -1562.567691 -1435.928217
14214    gdb_14215                 OC12CC3NC1C23O       2.82516    2.468400    1.886610   1.7923   60.56 -0.2087  0.0653  0.2740   757.5321  0.119195 -399.703559 -399.696793 -399.695849 -399.733952  27.113 -1414.887840 -1423.973543 -1432.271095 -1313.324254
14215    gdb_14216                 OC12CC3OC1C23O       2.84023    2.497110    1.885350   0.6449   56.69 -0.2180  0.0607  0.2786   742.0311  0.106238 -419.585052 -419.578369 -419.577425 -419.615420  26.456 -1352.794570 -1361.043803 -1368.748359 -1257.952860
14216    gdb_14217                CC12CC3C1C2C3=O       4.66411    1.786380    1.600040   3.6916   68.78 -0.2340  0.0104  0.2444   836.2630  0.130660 -346.580343 -346.573623 -346.572679 -346.610915  26.465 -1622.848716 -1632.853092 -1641.743639 -1515.276103
14217    gdb_14218                CC12CC3C1N2C3=O       4.55111    1.896770    1.689810   4.3152   64.84 -0.2463  0.0042  0.2505   797.2551  0.118932 -362.628118 -362.621515 -362.620571 -362.658623  25.610 -1504.223787 -1513.412401 -1521.709953 -1402.986505
14218    gdb_14219                CC12CC3N1C2C3=O       4.86500    1.818370    1.619080   3.3099   65.45 -0.2469 -0.0126  0.2343   812.8012  0.119130 -362.628066 -362.621472 -362.620528 -362.658565  25.503 -1504.191156 -1513.385418 -1521.682970 -1402.950109
14219    gdb_14220                CC12CN3C1C2C3=O       4.85220    1.822570    1.664560   4.5671   64.97 -0.2419  0.0017  0.2436   804.2879  0.119004 -362.616781 -362.610181 -362.609237 -362.647318  25.527 -1497.109717 -1506.300214 -1514.597766 -1395.892515
14220    gdb_14221                CC12OC3C1C2C3=O       4.97337    1.820470    1.659160   3.8020   61.31 -0.2285 -0.0033  0.2252   790.9312  0.106122 -382.491045 -382.484517 -382.483573 -382.521503  25.227 -1430.480184 -1438.827309 -1446.531864 -1335.950973
14221    gdb_14222                OC12CC3C1C2C3=O       4.76933    1.807710    1.625680   2.6457   61.48 -0.2387  0.0048  0.2435   785.8828  0.107071 -382.502218 -382.495868 -382.494924 -382.532419  25.233 -1437.491342 -1445.950163 -1453.654719 -1342.800862
14222    gdb_14223                OC12CN3C1C2C3=O       4.92340    1.854950    1.703490   3.7703   58.04 -0.2424 -0.0025  0.2399   751.7763  0.095538 -398.539154 -398.532975 -398.532031 -398.569253  24.188 -1312.064843 -1319.741788 -1326.853348 -1223.687731
14223    gdb_14224               CC12CC3C(O)C1N23       4.08060    1.803620    1.757160   1.4263   67.63 -0.2427  0.0641  0.3068   832.4749  0.142727 -363.808444 -363.801322 -363.800378 -363.839321  27.858 -1617.037355 -1627.677397 -1637.160941 -1502.662544
14224    gdb_14225                 CC12CC3C1C2C3O       4.67583    1.700990    1.500510   1.8914   71.27 -0.2414  0.0812  0.3225   891.5206  0.154121 -347.753617 -347.746461 -347.745517 -347.784391  28.772 -1731.237090 -1742.744978 -1752.821517 -1610.420272
14225    gdb_14226                 CC12OC3C1C2C3O       5.06938    1.733220    1.554130   0.4350   63.94 -0.2249  0.0718  0.2967   844.2067  0.129745 -383.667813 -383.660824 -383.659879 -383.698519  27.446 -1541.061075 -1550.896024 -1559.785944 -1433.316525
14226    gdb_14227                 CC1C2C3C1CC23C       4.59359    1.681750    1.483870   0.2662   78.94 -0.2381  0.0977  0.3357   943.4843  0.177533 -311.829377 -311.821918 -311.820973 -311.860398  30.025 -1915.110405 -1928.205890 -1939.467794 -1781.333644
14227    gdb_14228                 CC1C2C3C1CC23O       4.70099    1.700160    1.501740   1.1704   71.21 -0.2393  0.0811  0.3204   892.0951  0.153985 -347.751079 -347.743971 -347.743027 -347.781747  28.826 -1729.644472 -1741.182480 -1751.259020 -1608.761139
14228    gdb_14229                 CC1C2C3C1OC23C       4.97525    1.702060    1.533520   1.6420   71.26 -0.2229  0.0874  0.3103   896.6120  0.153217 -347.746107 -347.738840 -347.737896 -347.777040  28.715 -1726.524498 -1737.962732 -1748.039271 -1605.807454
14229    gdb_14230                 CC1C2C3N1CC23C       4.83383    1.707280    1.511500   1.7362   75.28 -0.2187  0.0850  0.3037   915.9367  0.165872 -327.859253 -327.851918 -327.850974 -327.890191  29.211 -1785.253692 -1797.537809 -1808.207344 -1657.802222
14230    gdb_14231                 CC1C2C3N1CC23O       4.90677    1.736640    1.537360   0.9614   67.66 -0.2218  0.0671  0.2889   862.5357  0.142391 -363.780518 -363.773588 -363.772644 -363.811044  27.912 -1599.513538 -1610.274063 -1619.757606 -1484.918472
14231    gdb_14232               CC1C2CC3(C)C2N13       3.70099    1.876270    1.783090   1.4789   74.87 -0.2297  0.0959  0.3255   866.0634  0.165838 -327.871509 -327.864138 -327.863194 -327.902561  29.252 -1792.944443 -1805.205969 -1815.875504 -1665.564508
14232    gdb_14233                 CC1C2N3C1CC23C       4.77658    1.718990    1.506720   1.6289   74.99 -0.2351  0.0922  0.3274   917.0642  0.166100 -327.881376 -327.874007 -327.873063 -327.912384  29.107 -1799.136074 -1811.398855 -1822.068390 -1671.728529
14233    gdb_14234                 CN1C2C3C1CC23C       3.89524    1.824750    1.770140   0.9010   75.32 -0.2004  0.0943  0.2946   867.5688  0.165662 -327.859026 -327.851686 -327.850741 -327.890010  29.241 -1785.111248 -1797.392226 -1808.061134 -1657.688643
14234    gdb_14235                 OC1C2C3C1CC23O       4.79000    1.718750    1.518150   0.9097   63.73 -0.2420  0.0751  0.3170   840.7025  0.130532 -383.675487 -383.668674 -383.667730 -383.705922  27.579 -1545.876579 -1555.821969 -1564.712517 -1437.961974
14235    gdb_14236                 CC1CC2C(C)CC12       3.59664    1.512910    1.441230   0.1577   81.52 -0.2580  0.0826  0.3406  1029.3339  0.200983 -313.052059 -313.043892 -313.042948 -313.084267  32.203 -2054.502744 -2068.931058 -2081.379582 -1908.099874
14236    gdb_14237                 CC1CC2C(C)OC12       3.35629    1.709020    1.648130   1.5762   74.44 -0.2367  0.0809  0.3176   932.3834  0.177231 -348.981147 -348.973267 -348.972323 -349.013186  30.468 -1873.671593 -1886.502270 -1897.764801 -1740.277612
14237    gdb_14238                 CC1CC2C(O)CC12       3.62446    1.569520    1.491760   1.2909   74.32 -0.2479  0.0742  0.3221   965.6701  0.177566 -348.978207 -348.970318 -348.969374 -349.010176  30.919 -1871.826717 -1884.651745 -1895.914277 -1738.388810
14238    gdb_14239                 CC1OC2C(C)OC12       3.31791    1.846050    1.829030   1.0127   67.46 -0.2432  0.0684  0.3116   857.0535  0.153246 -384.907969 -384.900396 -384.899452 -384.939606  28.837 -1691.418507 -1702.664095 -1712.740635 -1570.887205
14239    gdb_14240                 CC1OC2C(O)CC12       3.28068    1.849330    1.766770   2.5764   66.77 -0.2440  0.0651  0.3092   856.1921  0.154257 -384.908738 -384.901385 -384.900441 -384.940544  28.630 -1691.901061 -1703.284702 -1713.361241 -1571.475809
14240    gdb_14241                   CN1CC2C1CN2C       5.26288    1.448810    1.262810   1.3854   77.47 -0.2004  0.0877  0.2882  1036.4535  0.176920 -345.121438 -345.113373 -345.112428 -345.153554  30.481 -1800.830348 -1813.544308 -1824.806212 -1667.124496
14241    gdb_14242                 OC1CC2C(O)CC12       2.84021    2.148290    2.034130   2.5037   66.61 -0.2427  0.0568  0.2995   797.4709  0.155151 -384.905250 -384.898223 -384.897279 -384.935984  28.623 -1689.712310 -1701.300518 -1711.377058 -1568.614368
14242    gdb_14243                  CC1CC2C1CC2=O       4.02731    1.589880    1.436070   3.0544   71.64 -0.2360 -0.0162  0.2198   936.3143  0.153801 -347.801411 -347.793974 -347.793030 -347.833303  28.628 -1761.228255 -1772.559813 -1782.636352 -1641.112993
14243    gdb_14244                  CC1CC2C1NC2=O       3.81727    1.714070    1.571840   3.8045   68.14 -0.2421  0.0309  0.2729   880.2699  0.143378 -363.874401 -363.867194 -363.866249 -363.905815  27.680 -1658.425966 -1669.012670 -1678.495586 -1544.388128
14244    gdb_14245                  CC1CC2C1OC2=N       3.93679    1.745440    1.568410   2.7776   69.15 -0.2582  0.0269  0.2851   879.3421  0.143139 -363.851686 -363.844544 -363.843600 -363.883087  27.365 -1644.172099 -1654.799591 -1664.283135 -1530.126103
14245    gdb_14246                  CC1CC2C1OC2=O       3.95506    1.752770    1.578970   4.1572   64.00 -0.2709  0.0090  0.2799   858.5442  0.131187 -383.756331 -383.749356 -383.748412 -383.787616  26.317 -1596.606917 -1606.450650 -1615.341198 -1489.225694
14246    gdb_14247                  CC1CC2N1CC2=O       3.92347    1.698830    1.522940   2.4845   68.05 -0.2270 -0.0273  0.1997   888.7384  0.141994 -363.834146 -363.826843 -363.825898 -363.866043  27.765 -1633.165591 -1643.692055 -1653.174971 -1519.430840
14247    gdb_14248                  CC1CN2C1CC2=O       3.46284    1.841660    1.723200   3.7730   67.78 -0.2382 -0.0005  0.2377   847.3476  0.142935 -363.855822 -363.848651 -363.847707 -363.887306  27.325 -1646.767476 -1657.376771 -1666.860314 -1532.773564
14248    gdb_14249                  CC1NC2C1OC2=N       4.14237    1.741050    1.576250   3.4435   65.93 -0.2368  0.0193  0.2561   860.7780  0.131492 -379.887002 -379.879980 -379.879036 -379.918189  26.896 -1517.729035 -1527.542649 -1536.433196 -1409.926127
14249    gdb_14250                  CC1NC2C1OC2=O       4.12493    1.754720    1.596060   4.8787   60.68 -0.2410  0.0019  0.2429   838.1239  0.119521 -399.791074 -399.784213 -399.783269 -399.822168  25.866 -1469.804291 -1478.830380 -1487.127932 -1368.680588
14250    gdb_14251                  CC1OC2C1CC2=O       3.95998    1.695880    1.569720   3.7120   64.77 -0.2339 -0.0331  0.2008   867.7288  0.129697 -383.721572 -383.714358 -383.713413 -383.753268  27.108 -1574.795331 -1584.489090 -1593.379010 -1467.672015
14251    gdb_14252                  CC1OC2C1NC2=N       3.86519    1.777840    1.672970   4.0834   66.50 -0.2342  0.0187  0.2530   843.4291  0.131224 -379.887235 -379.880137 -379.879193 -379.918461  27.176 -1517.875245 -1527.641168 -1536.531715 -1410.096809
14252    gdb_14253                  CC1OC2C1NC2=O       3.92127    1.773210    1.667230   4.4194   61.33 -0.2399  0.0095  0.2494   826.4147  0.119166 -399.792897 -399.785935 -399.784991 -399.824083  26.175 -1470.948239 -1479.910951 -1488.208502 -1369.882267
14253    gdb_14254                  CC1OC2C1OC2=N       4.03950    1.808160    1.662890   3.0683   62.38 -0.2605  0.0041  0.2646   824.8696  0.119021 -399.769577 -399.762727 -399.761783 -399.800659  25.805 -1456.314730 -1465.347722 -1473.645273 -1355.183497
14254    gdb_14255                  CC1OC2C1OC2=O       4.03126    1.820650    1.681070   3.9967   57.21 -0.2623 -0.0140  0.2483   803.4957  0.107036 -419.672657 -419.665964 -419.665020 -419.703650  24.781 -1407.767496 -1416.010454 -1423.715010 -1313.317979
14255    gdb_14256                  CN1CC2C1CC2=O       4.70466    1.574740    1.370390   3.2121   69.75 -0.2188 -0.0208  0.1981   931.5769  0.141696 -363.835673 -363.828300 -363.827356 -363.867398  27.784 -1634.123797 -1644.606335 -1654.089879 -1520.281115
14256    gdb_14257                  OC1CC2C1CC2=O       4.17897    1.635630    1.462700   3.5747   64.67 -0.2365 -0.0150  0.2215   879.0571  0.130164 -383.727732 -383.720526 -383.719582 -383.759410  27.436 -1578.660787 -1588.359566 -1597.250113 -1471.526175
14257    gdb_14258                  OC1CC2C1NC2=O       3.86753    1.789510    1.633770   4.2102   61.05 -0.2419  0.0278  0.2697   820.0654  0.119806 -399.798156 -399.791185 -399.790240 -399.829434  26.406 -1474.248309 -1483.205373 -1491.502297 -1373.240068
14258    gdb_14259                  OC1CC2C1OC2=N       4.06181    1.797330    1.601880   1.6613   61.82 -0.2654  0.0166  0.2820   823.4852  0.119878 -399.776813 -399.770131 -399.769187 -399.807749  25.839 -1460.855385 -1469.993798 -1478.291350 -1359.632535
14259    gdb_14260                  OC1CC2C1OC2=O       4.18807    1.752970    1.575760   5.1537   57.25 -0.2717  0.0091  0.2808   817.1413  0.107467 -419.675696 -419.668939 -419.667995 -419.706900  25.115 -1409.674496 -1417.877293 -1425.581849 -1315.357383
14260    gdb_14261                  OC1CN2C1CC2=O       3.55948    1.921040    1.777740   4.0606   61.22 -0.2378  0.0000  0.2378   791.4338  0.119282 -399.780067 -399.773176 -399.772232 -399.811273  26.067 -1462.897299 -1471.904563 -1480.202115 -1361.843877
14261    gdb_14262                 C1C2CC1C=CC=C2       3.12535    2.613070    1.821900   0.5618   77.88 -0.2065 -0.0272  0.1793   787.2530  0.157772 -310.667633 -310.661457 -310.660513 -310.697439  25.934 -1813.957209 -1826.080683 -1836.157222 -1692.788986
14262    gdb_14263                 C1C2OC1C=CC=C2       3.25300    2.705900    1.881540   1.6250   70.52 -0.2209 -0.0468  0.1742   743.1907  0.133550 -346.587754 -346.581809 -346.580865 -346.617413  24.475 -1627.499185 -1637.989880 -1646.880428 -1519.353656
14263    gdb_14264                  C1C2CC1C=CCC2       2.91592    2.465740    1.746480   0.3265   78.85 -0.2291  0.0231  0.2522   841.9110  0.180922 -311.867371 -311.860721 -311.859777 -311.897701  27.692 -1938.951982 -1952.555122 -1963.817653 -1804.741612
14264    gdb_14265                  C1C2CC1C=CCO2       3.01885    2.610070    1.832010   1.2002   72.10 -0.2341  0.0144  0.2485   786.4123  0.156441 -347.784291 -347.777844 -347.776899 -347.814474  26.417 -1750.485301 -1762.438093 -1772.514005 -1629.297626
14265    gdb_14266                  C1C2CC1N=COC2       3.09633    2.650070    1.864030   2.4492   68.42 -0.2399  0.0288  0.2687   760.4970  0.145321 -363.855633 -363.849210 -363.848266 -363.886288  25.180 -1646.648877 -1657.727548 -1667.211092 -1532.134760
14266    gdb_14267                  C1C2CCC=CC1O2       3.04575    2.586040    1.816320   1.5253   71.61 -0.2369  0.0112  0.2481   791.5251  0.156963 -347.794320 -347.787921 -347.786977 -347.824510  26.122 -1756.778589 -1768.761501 -1778.838040 -1635.595306
14267    gdb_14268                  C1C2CC1CC=CC2       2.82480    2.547010    1.736230   0.2075   79.34 -0.2341  0.0376  0.2717   843.1304  0.180654 -311.875313 -311.868677 -311.867733 -311.905620  27.634 -1943.935658 -1957.547583 -1968.810115 -1809.710856
14268    gdb_14269                  C1C2CC1OC=NC2       3.04499    2.710770    1.874690   2.2282   68.14 -0.2408  0.0340  0.2748   757.7207  0.145351 -363.860219 -363.854006 -363.853061 -363.890251  25.130 -1649.526633 -1660.737081 -1670.219998 -1534.621578
14269    gdb_14270                  C1C2CC=CCC1O2       2.94426    2.652260    1.802220   1.5339   72.07 -0.2355  0.0304  0.2660   794.3698  0.156672 -347.803174 -347.796788 -347.795843 -347.833309  26.122 -1762.334554 -1774.325623 -1784.401535 -1641.116758
14270    gdb_14271                   C1C2CC1CCCC2       2.70629    2.394520    1.696580   0.0320   80.37 -0.2785  0.0783  0.3568   888.8628  0.204909 -313.078706 -313.071879 -313.070935 -313.109091  29.001 -2071.223976 -2086.493153 -2098.941676 -1923.677158
14271    gdb_14272                   C1C2CC1COCC2       2.86924    2.479770    1.787830   1.1916   73.76 -0.2465  0.0789  0.3254   829.5628  0.180981 -348.998206 -348.991672 -348.990727 -349.028384  27.335 -1884.376269 -1898.051573 -1909.313477 -1749.814494
14272    gdb_14273                   C1C2CC1OCCC2       2.78734    2.529190    1.773700   1.3262   73.63 -0.2365  0.0793  0.3158   833.5061  0.180713 -348.997056 -348.990472 -348.989528 -349.027253  27.653 -1883.654634 -1897.298562 -1908.561093 -1749.104781
14273    gdb_14274                   C1C2CC1OCCO2       2.86855    2.673600    1.854210   0.4518   66.91 -0.2398  0.0754  0.3153   779.5799  0.156436 -384.914290 -384.907952 -384.907008 -384.944292  26.301 -1695.384991 -1707.405553 -1717.482093 -1573.827713
14274    gdb_14275                   C1C2CC1OCOC2       2.96432    2.624780    1.874130   1.9741   66.60 -0.2500  0.0785  0.3285   774.8023  0.157073 -384.923139 -384.916898 -384.915954 -384.953095  25.814 -1700.937818 -1713.019249 -1723.095788 -1579.351674
14275    gdb_14276                   C1C2CCCCC1O2       2.80149    2.512290    1.763250   1.5550   73.20 -0.2379  0.0798  0.3177   838.1026  0.180830 -349.008921 -349.002282 -349.001338 -349.039234  27.557 -1891.100028 -1904.709443 -1915.971975 -1756.622967
14276    gdb_14277                   C1C2CCOCC1O2       2.96409    2.607660    1.861850   0.8665   66.57 -0.2393  0.0830  0.3223   779.6014  0.156867 -384.927259 -384.920906 -384.919961 -384.957367  25.917 -1703.523155 -1715.534305 -1725.610217 -1582.032393
14277    gdb_14278                CC1C2CC(=N)OC12       3.59189    1.815360    1.738670   2.9639   68.59 -0.2459  0.0270  0.2729   846.6922  0.143577 -363.871260 -363.864129 -363.863185 -363.902610  27.414 -1656.454960 -1667.089355 -1676.572899 -1542.376961
14278    gdb_14279                CC1C2CC(=O)CC12       3.32971    1.770860    1.706880   2.7931   70.61 -0.2386 -0.0147  0.2239   873.4052  0.154515 -347.829645 -347.822271 -347.821327 -347.861240  28.528 -1778.945344 -1790.316435 -1800.392974 -1658.643711
14279    gdb_14280                CC1C2CC(=O)CN12       3.47766    1.802110    1.737750   2.1309   67.14 -0.2251 -0.0232  0.2019   844.4888  0.142603 -363.864880 -363.857665 -363.856721 -363.896303  27.718 -1652.451453 -1663.033137 -1672.516680 -1538.419262
14280    gdb_14281                CC1C2CC(=O)NC12       3.59505    1.760420    1.695220   3.6646   67.63 -0.2349  0.0308  0.2658   855.5252  0.143903 -363.898988 -363.891758 -363.890814 -363.930410  27.804 -1673.854530 -1684.426801 -1693.910345 -1559.821712
14281    gdb_14282                CC1C2CC(=O)OC12       3.67060    1.798570    1.729750   4.1407   63.66 -0.2691  0.0108  0.2799   831.6387  0.131330 -383.774176 -383.767170 -383.766226 -383.805492  26.493 -1607.804815 -1617.629096 -1626.519643 -1500.443045
14282    gdb_14283                CC1C2NC(=O)NC12       3.65436    1.858340    1.760390   3.9197   63.63 -0.2288  0.0534  0.2822   817.0171  0.132637 -379.955651 -379.948463 -379.947519 -379.986924  27.445 -1560.806901 -1570.516348 -1579.406895 -1453.057958
14283    gdb_14284                CC1C2NC(=O)OC12       3.78670    1.865300    1.779230   4.7459   60.15 -0.2494  0.0486  0.2980   799.4153  0.120068 -399.832160 -399.825188 -399.824244 -399.863421  26.084 -1495.586125 -1504.542561 -1512.840113 -1394.567216
14284    gdb_14285                CC1C2OC(=N)OC12       3.84383    1.885750    1.808540   4.0771   61.57 -0.2477  0.0534  0.3011   796.8339  0.119545 -399.797963 -399.791102 -399.790158 -399.829164  25.742 -1474.127200 -1483.153290 -1491.450841 -1373.070641
14285    gdb_14286                CC1C2OC(=O)OC12       3.90335    1.886440    1.809590   4.8828   56.64 -0.2834  0.0373  0.3207   779.0398  0.107654 -419.706575 -419.699914 -419.698969 -419.737665  24.542 -1429.051346 -1437.314385 -1445.018313 -1334.662697
14286    gdb_14287                CN1C2CC(=O)CC12       3.51113    1.782130    1.761420   1.5845   67.48 -0.2340 -0.0217  0.2123   840.3654  0.142469 -363.862195 -363.854938 -363.853994 -363.893694  27.705 -1650.766591 -1661.321920 -1670.805463 -1536.782091
14287    gdb_14288                OC1C2CC(=N)OC12       3.74621    1.876480    1.828100   3.2222   61.36 -0.2462  0.0281  0.2743   787.5329  0.119831 -399.793451 -399.786570 -399.785626 -399.824576  26.175 -1471.295879 -1480.309419 -1488.606970 -1370.191629
14288    gdb_14289                OC1C2CC(=O)CC12       3.46370    1.851590    1.808420   3.5597   63.56 -0.2357 -0.0075  0.2282   809.8996  0.130993 -383.754563 -383.747571 -383.746627 -383.785764  27.126 -1595.497481 -1605.330547 -1614.221094 -1488.063547
14289    gdb_14290                OC1C2CC(=O)NC12       3.83728    1.776830    1.734460   3.4540   60.32 -0.2434  0.0238  0.2672   804.6424  0.119963 -399.820804 -399.813788 -399.812844 -399.852109  26.702 -1488.460133 -1497.388959 -1505.686510 -1387.468835
14290    gdb_14291                OC1C2CC(=O)OC12       3.77700    1.892850    1.842740   3.9755   56.49 -0.2658  0.0121  0.2780   766.2830  0.107761 -419.696963 -419.690317 -419.689373 -419.727848  25.137 -1423.019730 -1431.292181 -1438.996736 -1328.502441
14291    gdb_14292                OC1C2NC(=O)NC12       3.98177    1.844120    1.789500   3.6390   56.67 -0.2332  0.0529  0.2861   771.1828  0.108945 -415.876385 -415.869620 -415.868676 -415.907102  26.122 -1374.733540 -1382.930690 -1390.635245 -1279.750640
14292    gdb_14293                OC1C2NC(=O)OC12       3.87983    1.973060    1.890620   4.2551   52.96 -0.2534  0.0402  0.2936   735.0302  0.096564 -435.752968 -435.746386 -435.745442 -435.783755  24.609 -1309.559200 -1316.982631 -1324.094191 -1221.357790
14293    gdb_14294                OC1C2OC(=N)OC12       3.94635    1.979320    1.908440   3.7788   54.41 -0.2494  0.0441  0.2935   736.3144  0.095712 -435.716645 -435.709987 -435.709043 -435.747762  24.509 -1286.766190 -1294.141931 -1301.253491 -1198.771858
14294    gdb_14295                OC1C2OC(=O)OC12       4.00898    1.981150    1.912010   5.1769   49.67 -0.2807  0.0357  0.3163   718.6984  0.084067 -455.624796 -455.618532 -455.617588 -455.655336  23.167 -1241.401055 -1248.135481 -1254.654045 -1159.782214
14295    gdb_14296                CC1=CC2C(O)C2C1       3.68527    1.678660    1.632050   1.7440   73.06 -0.2191  0.0153  0.2345   898.6199  0.154321 -347.803892 -347.796412 -347.795468 -347.835193  29.368 -1762.785105 -1774.089680 -1784.166219 -1642.298985
14296    gdb_14297                CC1=NC2C(O)C2O1       3.89544    1.885350    1.803910   0.5423   60.94 -0.2371  0.0181  0.2552   798.5172  0.118743 -399.794369 -399.787032 -399.786087 -399.825988  26.880 -1471.871933 -1480.599328 -1488.896252 -1371.077672
14297    gdb_14298                CC1C2CC(C)=CC12       3.56347    1.621720    1.567220   0.2547   80.59 -0.2143  0.0281  0.2424   960.6781  0.177698 -311.879572 -311.871678 -311.870734 -311.911298  30.823 -1946.608219 -1959.430738 -1970.693270 -1813.273852
14298    gdb_14299                CC1C2OC(C)=NC12       3.78304    1.802430    1.713120   1.1684   68.20 -0.2331  0.0236  0.2567   860.6213  0.142447 -363.872759 -363.865197 -363.864253 -363.904531  28.146 -1657.395596 -1667.759535 -1677.243078 -1543.582406
14299    gdb_14300                CC1C2OC(N)=NC12       3.81932    1.841440    1.757710   1.4386   64.74 -0.2154  0.0536  0.2690   824.2292  0.132073 -379.928065 -379.920850 -379.919906 -379.959300  27.675 -1543.496437 -1553.188941 -1562.079489 -1435.723649
14300    gdb_14301                NC1=NC2C(O)C2O1       3.96281    1.918950    1.844040   2.1425   57.39 -0.2216  0.0446  0.2662   763.4485  0.108633 -415.849796 -415.843034 -415.842090 -415.880394  26.261 -1358.048703 -1366.247735 -1373.952291 -1262.991129
14301    gdb_14302                NC1C2OC(N)=NC12       3.88863    1.903250    1.826020   2.5745   60.63 -0.2229  0.0464  0.2693   783.3351  0.121277 -395.971644 -395.964541 -395.963597 -396.002824  27.175 -1422.238481 -1431.112086 -1439.409637 -1320.808554
14302    gdb_14303                 CC1C2CC(C)CC12       3.36049    1.543930    1.501470   0.1618   81.03 -0.2540  0.0767  0.3307  1014.4169  0.201904 -313.077716 -313.069599 -313.068655 -313.109955  32.031 -2070.602742 -2085.062432 -2097.510956 -1924.219325
14303    gdb_14304                 CC1C2CC(C)OC12       3.43575    1.696700    1.604580   1.3035   74.38 -0.2323  0.0828  0.3152   938.1309  0.177647 -349.002232 -348.994309 -348.993365 -349.034268  30.570 -1886.902620 -1899.706314 -1910.968845 -1753.506757
14304    gdb_14305                 CC1C2CC(O)CC12       2.88476    1.938180    1.716530   1.4825   73.80 -0.2532  0.0703  0.3235   893.9957  0.178524 -349.003652 -348.995773 -348.994829 -349.035596  30.725 -1887.793683 -1900.624987 -1911.887519 -1754.340089
14305    gdb_14306                 CC1C2CC(O)CN12       2.98977    1.984520    1.754930   1.2832   70.26 -0.2140  0.0685  0.2824   862.2535  0.166948 -365.040577 -365.032979 -365.032035 -365.072067  29.772 -1762.360282 -1774.478735 -1785.148271 -1634.999172
14306    gdb_14307                 CC1C2OC(C)OC12       3.61080    1.783310    1.684630   0.8171   67.50 -0.2443  0.0905  0.3348   880.5788  0.153153 -384.926939 -384.919111 -384.918167 -384.959126  29.196 -1703.322352 -1714.407926 -1724.484466 -1583.136181
14307    gdb_14308                 CC1CC2C(O)C2C1       3.48132    1.595700    1.564810   1.3177   73.80 -0.2467  0.0723  0.3190   952.0330  0.178447 -349.003454 -348.995680 -348.994736 -349.035333  30.652 -1887.669436 -1900.566629 -1911.829160 -1754.175054
14308    gdb_14309                 CC1CC2C(O)C2O1       3.52640    1.799370    1.695770   1.8633   66.71 -0.2355  0.0734  0.3089   867.1066  0.154549 -384.927466 -384.920131 -384.919187 -384.958870  28.807 -1703.653050 -1715.047985 -1725.124525 -1582.975539
14309    gdb_14310                 CC1OC2C(O)C2O1       3.71682    1.864210    1.757930   2.0190   59.97 -0.2331  0.0705  0.3036   818.5622  0.130029 -420.847070 -420.839863 -420.838919 -420.878425  27.511 -1516.870603 -1526.568127 -1535.458675 -1409.277282
14310    gdb_14311                 CN1C2CC(O)CC12       3.06129    1.925020    1.765360   2.1730   70.52 -0.2144  0.0700  0.2844   862.5686  0.166544 -365.036985 -365.029247 -365.028303 -365.068783  29.903 -1760.106269 -1772.136872 -1782.806407 -1632.938433
14311    gdb_14312                 OC1C2CC(O)CC12       2.84915    2.194040    1.864600   3.0075   66.41 -0.2196  0.0575  0.2771   813.3636  0.155913 -384.933661 -384.926648 -384.925704 -384.964498  28.381 -1707.540468 -1719.137462 -1729.214001 -1586.507159
14312    gdb_14313                 N=C1OC2CCC2=C1       5.51523    1.730930    1.431440   3.8214   71.32 -0.2383 -0.0316  0.2067   854.9390  0.120989 -362.654558 -362.648378 -362.647433 -362.684746  24.470 -1520.815125 -1530.269175 -1538.566099 -1419.378922
14313    gdb_14314                 N=C1OC2CNC2=C1       5.75157    1.732650    1.418470   4.1849   68.60 -0.2281 -0.0321  0.1960   837.3234  0.108961 -378.685733 -378.679470 -378.678526 -378.716124  24.271 -1391.773546 -1400.286333 -1407.990889 -1296.842102
14314    gdb_14315                 O=C1CC2CCC2=C1       5.25405    1.626990    1.330630   4.1397   72.99 -0.2328 -0.0378  0.1950   905.8308  0.132097 -346.616694 -346.610217 -346.609273 -346.647311  25.493 -1645.659295 -1655.816156 -1664.706703 -1538.114920
14315    gdb_14316                 O=C1CC2CNC2=C1       5.47341    1.648100    1.336860   4.8871   70.00 -0.2245 -0.0188  0.2058   878.8061  0.121288 -362.664288 -362.657995 -362.657051 -362.694675  24.726 -1526.920787 -1536.303929 -1544.601481 -1425.609459
14316    gdb_14317                 O=C1CC2OCC2=C1       5.58036    1.653790    1.352200   2.7871   65.27 -0.2451 -0.0544  0.1907   858.4826  0.108032 -382.526091 -382.519846 -382.518902 -382.556535  23.929 -1452.471864 -1460.996574 -1468.701130 -1357.933869
14317    gdb_14318         O=C1[CH-][NH+]2CCC2=C1       5.55503    1.664590    1.375080   8.1731   71.87 -0.1685 -0.0236  0.1449   871.2701  0.120238 -362.595893 -362.589498 -362.588554 -362.626220  25.379 -1484.002309 -1493.321445 -1501.618997 -1382.653331
14318    gdb_14319                 O=C1NC2CCC2=C1       5.55985    1.680600    1.388450   4.5043   68.97 -0.2413 -0.0277  0.2135   865.3119  0.121382 -362.682019 -362.675779 -362.674835 -362.712227  24.753 -1538.047149 -1547.463549 -1555.761101 -1436.623497
14319    gdb_14320                 O=C1NC2CNC2=C1       5.75161    1.705510    1.392510   4.5594   65.54 -0.2277 -0.0157  0.2120   839.3470  0.110392 -378.723767 -378.717707 -378.716763 -378.753817  23.935 -1415.640224 -1424.280395 -1431.984951 -1320.494799
14320    gdb_14321                 O=C1OC2CCC2=C1       5.55166    1.735500    1.438370   5.1423   65.02 -0.2660 -0.0448  0.2212   833.7315  0.108878 -382.557540 -382.551520 -382.550576 -382.587642  23.484 -1472.206395 -1480.872294 -1488.576850 -1377.453791
14321    gdb_14322                  N=C1CC2CCC2O1       4.20206    1.838530    1.564410   3.1900   68.75 -0.2524  0.0315  0.2839   854.1879  0.144672 -363.878524 -363.871887 -363.870942 -363.909628  25.858 -1661.013185 -1671.957570 -1681.440486 -1546.780820
14322    gdb_14323                  N=C1CC2OCC2O1       4.39116    1.883940    1.598170   2.9504   61.79 -0.2627  0.0230  0.2857   808.1072  0.120742 -399.799192 -399.792834 -399.791889 -399.830073  24.144 -1474.898409 -1484.240135 -1492.537059 -1373.641046
14323    gdb_14324                  N=C1OC2CCC2O1       4.61686    1.892990    1.595130   4.3573   61.70 -0.2525  0.0563  0.3089   809.5745  0.120773 -399.810866 -399.804458 -399.803514 -399.842226  24.177 -1482.223949 -1491.534300 -1499.831851 -1381.267163
14324    gdb_14325                  O=C1CC2CCC2C1       3.82612    1.775700    1.535750   2.8858   70.39 -0.2355 -0.0135  0.2220   884.2096  0.155311 -347.830013 -347.823028 -347.822084 -347.861999  27.008 -1779.176268 -1790.791459 -1800.867999 -1659.119991
14325    gdb_14326                  O=C1CC2CCC2N1       4.32022    1.761480    1.498230   3.7997   67.95 -0.2383  0.0383  0.2766   869.2530  0.145161 -363.904727 -363.898058 -363.897114 -363.935736  26.143 -1677.455804 -1688.380108 -1697.863651 -1563.163825
14326    gdb_14327                  O=C1CC2CCC2O1       4.31202    1.825420    1.545660   4.3348   63.75 -0.2640  0.0157  0.2797   839.9841  0.132443 -383.781428 -383.774924 -383.773979 -383.812527  24.930 -1612.355510 -1622.494801 -1631.384721 -1504.857571
14327    gdb_14328                  O=C1CC2CCN2C1       4.52831    1.721000    1.438790   2.4700   67.33 -0.2151 -0.0202  0.1950   881.8390  0.143698 -363.865471 -363.858675 -363.857731 -363.897080  26.096 -1652.822310 -1663.666921 -1673.150465 -1538.906837
14328    gdb_14329                  O=C1CC2COC2C1       3.96940    1.838450    1.585000   3.2374   63.56 -0.2403 -0.0199  0.2204   833.1911  0.131564 -383.753738 -383.747084 -383.746140 -383.785070  25.261 -1594.979786 -1605.024950 -1613.915497 -1487.628056
14329    gdb_14330                  O=C1CC2NCC2O1       4.44001    1.858680    1.571350   5.1022   60.59 -0.2407  0.0166  0.2573   813.0746  0.121225 -399.820738 -399.814444 -399.813500 -399.851404  24.175 -1488.418718 -1497.800605 -1506.098156 -1387.026441
14330    gdb_14331                  O=C1CC2OCC2N1       4.50081    1.809020    1.533280   3.7400   61.05 -0.2439  0.0294  0.2733   821.8484  0.121165 -399.825813 -399.819382 -399.818438 -399.856710  24.474 -1491.603326 -1500.899244 -1509.196796 -1390.356004
14331    gdb_14332                  O=C1CC2OCC2O1       4.51570    1.871310    1.580720   3.6259   56.90 -0.2649  0.0063  0.2712   793.0574  0.108592 -419.701724 -419.695536 -419.694592 -419.732450  23.187 -1426.007300 -1434.567150 -1442.271706 -1331.390238
14332    gdb_14333                  O=C1NC2CCC2N1       4.65190    1.784590    1.516590   3.9745   64.24 -0.2359  0.0654  0.3014   842.5234  0.133732 -379.962876 -379.956212 -379.955268 -379.993713  25.976 -1565.340653 -1575.378915 -1584.269462 -1457.318116
14333    gdb_14334                  O=C1NC2CCC2O1       4.77041    1.823460    1.541070   4.8979   60.43 -0.2575  0.0574  0.3149   819.2982  0.121332 -399.842686 -399.836254 -399.835310 -399.873541  24.534 -1502.191285 -1511.486576 -1519.784127 -1400.917608
14334    gdb_14335                  O=C1OC2CCC2O1       4.68712    1.894730    1.594370   5.1591   56.67 -0.2921  0.0426  0.3347   791.2505  0.108850 -419.719433 -419.713185 -419.712241 -419.751290  22.987 -1437.119857 -1445.642057 -1453.346612 -1343.212507
14335    gdb_14336                  CC1=CC2CCC2C1       4.24401    1.625070    1.403750   0.2960   80.83 -0.2242  0.0329  0.2571   975.9923  0.178869 -311.882729 -311.875359 -311.874415 -311.914128  29.132 -1948.589265 -1961.740599 -1973.003130 -1815.049702
14336    gdb_14337                  CC1=CC2COC2C1       4.44644    1.664480    1.433380   1.6529   73.78 -0.2335  0.0242  0.2577   927.4177  0.155089 -347.806023 -347.798931 -347.797987 -347.837224  27.400 -1764.122327 -1775.670375 -1785.746914 -1643.573455
14337    gdb_14338                  CC1=CC2OCC2C1       4.45986    1.648770    1.415190   2.2169   73.08 -0.2343  0.0170  0.2513   932.4385  0.155139 -347.804495 -347.797357 -347.796412 -347.835864  27.399 -1763.163493 -1774.682676 -1784.758588 -1642.720043
14338    gdb_14339                  CC1=NC2CCC2O1       4.56833    1.781660    1.524970   1.2155   68.48 -0.2362  0.0275  0.2638   877.6177  0.143626 -363.881134 -363.874096 -363.873151 -363.912580  26.594 -1662.650984 -1673.343737 -1682.826653 -1548.633226
14339    gdb_14340                  NC1=NC2CCC2O1       4.61977    1.830050    1.553000   1.4461   65.04 -0.2184  0.0577  0.2761   839.6016  0.133315 -379.937441 -379.930768 -379.929824 -379.968323  26.109 -1549.379962 -1559.412576 -1568.303123 -1441.385663
14340    gdb_14341                  CC1CC2CCC2=C1       4.67083    1.528620    1.299360   0.3556   82.22 -0.2209  0.0246  0.2455  1013.7484  0.178563 -311.860093 -311.852710 -311.851765 -311.891441  29.438 -1934.384971 -1947.528147 -1958.790051 -1800.813406
14341    gdb_14342                  CC1CC2COC2=N1       5.01628    1.632910    1.366650   3.5269   69.25 -0.2469  0.0194  0.2664   923.0308  0.143644 -363.845196 -363.838316 -363.837372 -363.876088  26.754 -1640.099566 -1650.891465 -1660.375009 -1525.734168
14342    gdb_14343                  CC1CC2OCC2=C1       4.91409    1.555790    1.326280   1.5859   74.38 -0.2361  0.0063  0.2424   962.8881  0.154752 -347.772992 -347.765871 -347.764927 -347.804147  27.784 -1743.395077 -1754.924927 -1765.001467 -1622.817340
14343    gdb_14344                  CC1OC2CCC2=C1       4.57546    1.672220    1.448080   1.3458   75.06 -0.2261  0.0101  0.2362   923.4183  0.154437 -347.781524 -347.774376 -347.773432 -347.812743  27.962 -1748.748984 -1760.261891 -1770.338431 -1628.211407
14344    gdb_14345                  OC1CC2CCC2=C1       4.74416    1.541610    1.311570   2.0477   74.69 -0.2316  0.0141  0.2457   960.2136  0.155245 -347.785307 -347.778245 -347.777301 -347.816440  28.117 -1751.122850 -1762.689724 -1772.766263 -1630.531308
14345    gdb_14346                  OC1CC2OCC2=C1       5.01199    1.577330    1.343800   2.5965   67.13 -0.2431  0.0032  0.2463   908.5793  0.131161 -383.695797 -383.688886 -383.687942 -383.726817  26.636 -1558.621287 -1568.505181 -1577.395729 -1451.073774
14346    gdb_14347                   CC1CC2CCC2C1       4.21354    1.512710    1.301460   0.2099   81.06 -0.2773  0.0773  0.3546  1043.9283  0.202711 -313.081185 -313.073492 -313.072547 -313.113279  30.534 -2072.779571 -2087.505325 -2099.953221 -1926.305165
14347    gdb_14348                   CC1CC2CCC2O1       3.18068    1.928930    1.825990   1.3872   73.30 -0.2367  0.0762  0.3129   870.6075  0.178869 -349.007226 -348.999859 -348.998915 -349.038770  29.027 -1890.036400 -1903.188989 -1914.451520 -1756.331803
14348    gdb_14349                   CC1CC2COC2C1       4.36463    1.552020    1.334300   1.8545   73.96 -0.2408  0.0792  0.3200   991.3809  0.179117 -349.004829 -348.997440 -348.996496 -349.036598  28.735 -1888.532261 -1901.671045 -1912.933576 -1754.968853
14349    gdb_14350                   CC1CC2OCC2O1       3.26768    2.025810    1.948370   0.9358   66.48 -0.2483  0.0821  0.3305   810.3928  0.155168 -384.932110 -384.925115 -384.924170 -384.963156  27.225 -1706.567201 -1718.175490 -1728.251402 -1585.665042
14350    gdb_14351                   CC1OC2CCC2O1       3.42310    1.973340    1.848590   1.0565   66.66 -0.2457  0.0770  0.3227   828.4205  0.154395 -384.936741 -384.929445 -384.928500 -384.968832  27.661 -1709.473195 -1720.892604 -1730.968516 -1589.226783
14351    gdb_14352                   OC1CC2CCC2C1       3.03496    1.999220    1.932280   1.3883   73.22 -0.2588  0.0691  0.3279   845.8897  0.179486 -349.008744 -349.001499 -349.000555 -349.039995  29.104 -1890.988959 -1904.218104 -1915.480635 -1757.100501
14352    gdb_14353                   OC1CC2COC2C1       3.13751    2.114640    2.053960   2.5971   65.96 -0.2523  0.0717  0.3240   784.6800  0.156655 -384.936444 -384.929876 -384.928932 -384.966878  26.655 -1709.286825 -1721.163061 -1731.239600 -1588.000631
14353    gdb_14354                C1C2CC11C=CCC21       4.22065    2.175070    1.895460   0.2096   76.92 -0.2340  0.0150  0.2490   774.2691  0.156950 -310.599969 -310.594193 -310.593249 -310.629334  25.164 -1771.497440 -1783.871918 -1793.948457 -1650.052486
14354    gdb_14355                C1C2CC11C=CCN21       4.30893    2.263330    1.971960   1.2090   73.62 -0.2064  0.0101  0.2165   743.0687  0.144384 -326.632765 -326.627038 -326.626094 -326.662065  24.795 -1643.473054 -1654.989099 -1664.472643 -1528.364685
14355    gdb_14356                C1C2CC11N=COC21       4.52478    2.337030    2.064000   1.5657   64.34 -0.2552  0.0037  0.2589   691.1071  0.121700 -362.583851 -362.578526 -362.577582 -362.612917  22.446 -1476.445846 -1486.436417 -1494.733968 -1374.305578
14356    gdb_14357                C1C2OC11C=CCC21       4.34474    2.205510    1.924000   2.2991   69.24 -0.2302 -0.0010  0.2292   736.8422  0.132075 -346.505002 -346.499288 -346.498343 -346.534360  24.317 -1575.571560 -1586.207210 -1595.097130 -1467.237151
14357    gdb_14358                C1C2CC11CC=CC21       4.19917    2.205830    1.918590   0.3155   76.93 -0.2391  0.0180  0.2570   768.4299  0.156875 -310.603204 -310.597441 -310.596497 -310.632551  25.069 -1773.527432 -1785.910067 -1795.986606 -1652.071182
14358    gdb_14359                C1C2CC11OC=NC21       4.50208    2.333480    2.063910   1.6134   64.14 -0.2550  0.0054  0.2604   691.9437  0.121640 -362.582174 -362.576849 -362.575905 -362.611239  22.469 -1475.393513 -1485.384084 -1493.681636 -1373.252618
14359    gdb_14360                C1C2OC11CC=CC21       4.31364    2.243080    1.953200   2.0412   69.20 -0.2315  0.0041  0.2356   729.6934  0.131966 -346.507534 -346.501817 -346.500873 -346.536887  24.281 -1577.160413 -1587.794180 -1596.684728 -1468.822866
14360    gdb_14361                C1N2CC11CC=CC21       4.34504    2.227350    1.926790   2.1537   73.18 -0.2167  0.0040  0.2207   747.8848  0.145117 -326.623791 -326.618098 -326.617154 -326.653107  24.416 -1637.841788 -1649.379169 -1658.862712 -1522.743460
14361    gdb_14362                 C1C2CC11CCCC21       3.87615    2.091000    1.808120   0.2850   78.54 -0.2612  0.0871  0.3483   828.6408  0.180677 -311.814642 -311.808256 -311.807312 -311.845086  26.829 -1905.864060 -1919.632862 -1930.895394 -1771.725226
14362    gdb_14363                 C1C2CC11CCOC21       4.07941    2.182200    1.899680   1.5273   71.46 -0.2471  0.0914  0.3384   773.4394  0.156638 -347.734499 -347.728391 -347.727447 -347.764559  25.242 -1719.240373 -1731.405890 -1741.482430 -1597.975514
14363    gdb_14364                 C1C2CC11COCC21       4.11976    2.117690    1.858420   1.6221   71.57 -0.2414  0.0942  0.3356   780.3068  0.156899 -347.729632 -347.723537 -347.722593 -347.759740  25.107 -1716.186287 -1728.359961 -1738.436501 -1594.951548
14364    gdb_14365                 C1C2CC11OCCC21       4.06107    2.158290    1.876260   1.4295   71.32 -0.2412  0.0872  0.3284   780.3739  0.156676 -347.732949 -347.726869 -347.725925 -347.763051  25.324 -1718.267734 -1730.450821 -1740.527361 -1597.029230
14365    gdb_14366                 C1C2CC11OCOC21       4.27186    2.253730    1.976930   0.9000   63.94 -0.2492  0.0748  0.3240   725.8308  0.132381 -383.651842 -383.645916 -383.644971 -383.681976  23.857 -1531.039129 -1541.541119 -1550.431039 -1422.935643
14366    gdb_14367                 C1C2OC11CCCC21       3.97587    2.118630    1.828710   2.1589   70.91 -0.2304  0.0759  0.3064   791.3771  0.155845 -347.721475 -347.715131 -347.714187 -347.752027  26.001 -1711.067696 -1723.085121 -1733.161660 -1590.111571
14367    gdb_14368                 C1C2OC11CCOC21       4.17438    2.210580    1.926970   1.5957   63.99 -0.2392  0.0564  0.2956   736.1291  0.131749 -383.636911 -383.630874 -383.629929 -383.666907  24.425 -1521.669792 -1532.102129 -1540.992049 -1413.479710
14368    gdb_14369                 C1C2OC11COCC21       4.22639    2.148750    1.884350   1.3873   64.11 -0.2446  0.0663  0.3109   742.6508  0.131929 -383.632940 -383.626897 -383.625953 -383.663029  24.332 -1519.177954 -1529.606526 -1538.497073 -1411.046230
14369    gdb_14370                 C1N2CC11COCC21       4.25048    2.143910    1.874910   1.3466   67.95 -0.2280  0.0658  0.2938   758.0481  0.145097 -363.748452 -363.742449 -363.741504 -363.778443  24.476 -1579.391835 -1590.734060 -1600.216976 -1464.461051
14370    gdb_14371                 C1N2CC11OCCC21       4.19089    2.169810    1.879220   1.2773   67.82 -0.2365  0.0603  0.2968   761.1501  0.144868 -363.754458 -363.748427 -363.747483 -363.784579  24.702 -1583.160654 -1594.485309 -1603.968852 -1468.311447
14371    gdb_14372               C1CC23CC(C2)CC13       3.69363    2.238290    1.889020   0.0236   78.74 -0.2567  0.0937  0.3504   806.0854  0.180891 -311.825974 -311.819898 -311.818954 -311.855592  26.663 -1912.974992 -1926.938322 -1938.200853 -1778.317835
14372    gdb_14373               C1CC23CC(C2)OC13       3.83598    2.317690    1.965780   1.6011   71.33 -0.2369  0.0816  0.3185   758.1967  0.156628 -347.740756 -347.734911 -347.733967 -347.770209  25.351 -1723.166697 -1735.497249 -1745.573788 -1601.520940
14373    gdb_14374               C1CC23CC(CC12)O3       3.80258    2.369370    1.970520   1.5045   71.28 -0.2351  0.0860  0.3211   757.5170  0.156473 -347.753949 -347.748004 -347.747060 -347.783510  25.500 -1731.445423 -1743.713224 -1753.789764 -1609.867437
14374    gdb_14375               C1OC23CC(C2)CC13       3.80424    2.300490    1.941160   1.8627   70.85 -0.2412  0.0830  0.3242   761.1835  0.157054 -347.739770 -347.733950 -347.733005 -347.769239  25.101 -1722.547973 -1734.894213 -1744.970125 -1600.912256
14375    gdb_14376               C1OC23CC(C2)OC13       3.94723    2.379850    2.019940   0.8161   63.73 -0.2442  0.0559  0.3002   714.4212  0.132493 -383.650011 -383.644394 -383.643449 -383.679336  23.886 -1529.890160 -1540.586051 -1549.475971 -1421.279020
14376    gdb_14377               C1OC23CN(C2)CC13       4.01861    2.290070    1.955080   1.3277   67.17 -0.2356  0.0749  0.3105   739.3969  0.145501 -363.764228 -363.758512 -363.757568 -363.793649  24.275 -1589.291417 -1600.813737 -1610.297281 -1474.002953
14377    gdb_14378                 C1OC2CC3CC12C3       3.84016    2.290110    1.940800   1.8262   71.27 -0.2452  0.0802  0.3254   760.6954  0.156913 -347.737930 -347.732071 -347.731127 -347.767458  25.057 -1721.393356 -1733.715123 -1743.791663 -1599.794662
14378    gdb_14379                 C1OC2CC3CC12O3       3.96617    2.343570    1.983580   1.0449   63.82 -0.2473  0.0544  0.3017   721.3735  0.132299 -383.645990 -383.640243 -383.639299 -383.675471  24.061 -1527.366946 -1537.981261 -1546.871808 -1418.853697
14379    gdb_14380               CC1(C)C2C3C1CN23       3.63587    2.144630    1.848380   1.7976   73.69 -0.2342  0.0818  0.3159   816.4399  0.165871 -327.861876 -327.854690 -327.853745 -327.892587  29.075 -1786.899648 -1799.277263 -1809.946172 -1659.305733
14380    gdb_14381               CC1(C)C2C3CC1C23       3.53374    2.126360    1.830730   0.2526   77.56 -0.2440  0.0926  0.3367   838.4598  0.177471 -311.824487 -311.817188 -311.816244 -311.855235  29.992 -1912.041886 -1925.237773 -1936.500304 -1778.093815
14381    gdb_14382               CC1(C)C2C3CC1N23       3.62394    2.148030    1.841380   1.6857   73.64 -0.2387  0.0814  0.3202   819.1964  0.166180 -327.874608 -327.867411 -327.866467 -327.905332  28.985 -1794.889093 -1807.259805 -1817.929341 -1667.303336
14382    gdb_14383               CC1(C)C2C3OC1C23       3.62633    2.214120    1.873910   1.6937   69.86 -0.2276  0.0830  0.3106   793.1503  0.153219 -347.739658 -347.732580 -347.731636 -347.770260  28.603 -1722.477692 -1734.034525 -1744.111065 -1601.552943
14383    gdb_14384               CC1(C)C2CC3C2N13       3.58641    2.213750    1.905750   1.5710   73.87 -0.2331  0.0908  0.3239   805.1409  0.165864 -327.866526 -327.859370 -327.858426 -327.897183  29.091 -1789.817565 -1802.214006 -1812.883541 -1662.189765
14384    gdb_14385               CC1(O)C2C3C1CN23       3.78927    2.188320    1.902710   3.0832   66.71 -0.2343  0.0673  0.3016   769.0373  0.142393 -363.793578 -363.786720 -363.785776 -363.823939  27.805 -1607.708806 -1618.514511 -1627.998054 -1493.010201
14385    gdb_14386               CC1(O)C2C3CC1C23       3.65222    2.152800    1.857280   1.1553   70.43 -0.2418  0.0787  0.3205   795.4208  0.153870 -347.750862 -347.743839 -347.742895 -347.781361  28.827 -1729.508303 -1741.099649 -1751.176189 -1608.518920
14386    gdb_14387               CC1(O)C2C3CC1N23       3.75088    2.173400    1.869020   2.8132   66.61 -0.2395  0.0705  0.3100   776.4420  0.142340 -363.798519 -363.791552 -363.790607 -363.829050  27.910 -1610.809328 -1621.546634 -1631.029550 -1496.217399
14387    gdb_14388               CC1(O)C2C3OC1C23       3.74343    2.243590    1.903280   0.6072   62.76 -0.2267  0.0722  0.2989   750.1497  0.129627 -383.664992 -383.658201 -383.657257 -383.695340  27.400 -1539.290872 -1549.250068 -1558.140615 -1431.321674
14388    gdb_14389               CC1(C)C2C3CC3C12       3.97118    1.828040    1.553640   0.2117   78.00 -0.2025  0.0776  0.2801   911.1307  0.176926 -311.790617 -311.782979 -311.782035 -311.821921  31.025 -1890.788156 -1903.771317 -1915.033849 -1757.188980
14389    gdb_14390               CC1(C)C2C3CC3N12       4.07337    1.893690    1.600780   1.3819   74.77 -0.2128  0.0641  0.2769   878.4200  0.165171 -327.831774 -327.824293 -327.823349 -327.862863  30.189 -1768.010373 -1780.202872 -1790.872408 -1640.653656
14390    gdb_14391               CC1(C)C2C3CN3C12       4.04368    1.863380    1.579910   1.6650   74.79 -0.2166  0.0645  0.2812   884.0899  0.165248 -327.829445 -327.821944 -327.820999 -327.860581  30.080 -1766.548904 -1778.728854 -1789.397762 -1639.221680
14391    gdb_14392               CC1(C)C2C3NC3C12       4.01862    1.897260    1.604340   1.6466   74.67 -0.2021  0.0711  0.2732   875.5002  0.164853 -327.832549 -327.824869 -327.823925 -327.864361  30.392 -1768.496692 -1780.564318 -1791.233853 -1641.593664
14392    gdb_14393               CC1(C)C2C3OC3C12       4.06994    1.932720    1.635950   1.7477   70.50 -0.2265  0.0560  0.2825   849.2152  0.152115 -347.719379 -347.711766 -347.710822 -347.751380  29.625 -1709.752437 -1720.973553 -1731.050092 -1589.705573
14393    gdb_14394               CC1(O)C2C3CC3C12       4.05734    1.852380    1.576410   1.2739   70.71 -0.2061  0.0718  0.2779   863.1466  0.152711 -347.715781 -347.708240 -347.707296 -347.747237  30.119 -1707.494660 -1718.760956 -1728.837496 -1587.105803
14394    gdb_14395               CC1(O)C2C3CN3C12       4.14374    1.883190    1.601220   1.5226   67.57 -0.2211  0.0612  0.2823   837.5976  0.141219 -363.754165 -363.746852 -363.745908 -363.785194  29.071 -1582.976794 -1593.496982 -1602.980526 -1468.697365
14395    gdb_14396               CC1(O)C2C3NC3C12       4.16056    1.877020    1.602670   1.8498   68.04 -0.2062  0.0667  0.2729   837.9686  0.141136 -363.759509 -363.752219 -363.751275 -363.790335  29.393 -1586.330202 -1596.864823 -1606.348366 -1471.923388
14396    gdb_14397               CC1(O)C2C3OC3C12       4.20475    1.909660    1.630980   1.3089   63.87 -0.2288  0.0526  0.2815   812.7061  0.128439 -383.645672 -383.638490 -383.637546 -383.676435  28.615 -1527.167398 -1536.881238 -1545.771785 -1419.458616
14397    gdb_14398                 CC12CC3CC1CC23       3.20660    2.488620    1.996480   0.1538   77.98 -0.2598  0.0962  0.3560   795.4911  0.179913 -311.846319 -311.839871 -311.838927 -311.876272  27.542 -1925.741662 -1939.471559 -1950.734091 -1791.294722
14398    gdb_14399                 CC12CC3CC1OC23       3.32322    2.533970    2.015820   1.6106   70.38 -0.2372  0.0885  0.3258   759.3750  0.155787 -347.769256 -347.762998 -347.762054 -347.799132  26.183 -1741.050703 -1753.122094 -1763.198634 -1619.670382
14399    gdb_14400                 CC12CC3OC1CC23       3.33231    2.544110    2.035710   1.6855   70.75 -0.2362  0.0959  0.3321   755.1910  0.155507 -347.767245 -347.760949 -347.760005 -347.797142  26.333 -1739.788783 -1751.836328 -1761.912868 -1618.421640
14400    gdb_14401                 CC12NC3CC1OC23       3.37682    2.576000    2.049000   1.1974   66.82 -0.2272  0.0756  0.3028   736.4750  0.144249 -363.807191 -363.801027 -363.800083 -363.837027  25.573 -1616.251086 -1627.492282 -1636.975826 -1501.223039
14401    gdb_14402                 CC12OC3CC1CC23       3.30256    2.563330    2.061310   1.4821   70.36 -0.2350  0.0974  0.3324   753.3333  0.155706 -347.772909 -347.766636 -347.765692 -347.802799  26.257 -1743.342994 -1755.404972 -1765.481511 -1621.971458
14402    gdb_14403                 CC12OC3CC1NC23       3.37302    2.591540    2.075470   1.3026   66.97 -0.2308  0.0808  0.3115   733.1595  0.144316 -363.815067 -363.808916 -363.807972 -363.844894  25.510 -1621.193347 -1632.442701 -1641.926244 -1506.159652
14403    gdb_14404                 CC12OC3CC1OC23       3.43116    2.595370    2.076480   0.2653   63.09 -0.2417  0.0756  0.3173   718.7441  0.131392 -383.693694 -383.687604 -383.686660 -383.723514  24.925 -1557.301635 -1567.700715 -1576.591262 -1449.001112
14404    gdb_14405                 OC12CC3CC1CC23       3.24476    2.568280    2.044260   1.2665   70.51 -0.2495  0.0796  0.3291   747.4603  0.156366 -347.771502 -347.765318 -347.764374 -347.801216  26.404 -1742.460089 -1754.577915 -1764.654454 -1620.978111
14405    gdb_14406                 OC12CC3CC1OC23       3.36645    2.598600    2.056430   2.5401   62.99 -0.2398  0.0697  0.3095   713.6155  0.132063 -383.691479 -383.685436 -383.684492 -383.721196  25.112 -1555.911703 -1566.340275 -1575.230823 -1447.546546
14406    gdb_14407                 OC12CC3OC1CC23       3.37103    2.627380    2.084080   0.9421   63.35 -0.2318  0.0691  0.3009   707.5328  0.131966 -383.691122 -383.685111 -383.684167 -383.720750  25.159 -1555.687682 -1566.136335 -1575.026882 -1447.266677
14407    gdb_14408                 OC12CN3CC1CC23       3.34912    2.605600    2.075780   2.1838   66.87 -0.2215  0.0718  0.2933   723.6644  0.144712 -363.798188 -363.792114 -363.791170 -363.827849  25.593 -1610.601622 -1621.899294 -1631.382838 -1495.463761
14408    gdb_14409              CC12C3CC1C(=O)C23       3.33123    2.146330    1.755370   3.7188   68.89 -0.2325  0.0106  0.2431   806.0646  0.130989 -346.580539 -346.573799 -346.572855 -346.611253  26.301 -1622.971707 -1632.963533 -1641.854081 -1515.488201
14409    gdb_14410              CC12C3CC1C(=O)N23       3.37519    2.268670    1.817460   4.4146   64.85 -0.2451  0.0044  0.2495   772.7850  0.119183 -362.628566 -362.621937 -362.620993 -362.659198  25.507 -1504.504911 -1513.677210 -1521.974761 -1403.347322
14410    gdb_14411              CC12C3CN1C(=O)C23       3.59441    2.165120    1.835740   4.3826   65.11 -0.2424  0.0021  0.2445   771.0559  0.119201 -362.619244 -362.612622 -362.611678 -362.649900  25.442 -1498.655272 -1507.831963 -1516.129515 -1397.512744
14411    gdb_14412                CC12C3N1CC2C3=O       3.60622    2.102940    1.776910   2.7751   65.22 -0.2339 -0.0067  0.2272   784.1409  0.119159 -362.616481 -362.609874 -362.608930 -362.647074  25.478 -1496.921464 -1506.107569 -1514.405120 -1395.739403
14412    gdb_14413              CC12C3NC1C(=O)C23       3.37672    2.175010    1.770460   2.9309   65.19 -0.2196  0.0016  0.2212   784.5822  0.119573 -362.615364 -362.608739 -362.607795 -362.646035  25.558 -1496.220537 -1505.395346 -1513.692898 -1395.087421
14413    gdb_14414              CC12C3OC1C(=O)C23       3.39024    2.198780    1.773300   3.9378   61.32 -0.2280 -0.0038  0.2242   770.1306  0.106485 -382.487298 -382.480736 -382.479792 -382.517945  25.042 -1428.128908 -1436.454697 -1444.159253 -1333.718296
14414    gdb_14415              OC12C3CC1C(=O)C23       3.48114    2.143630    1.771830   2.3496   61.36 -0.2373  0.0034  0.2407   760.6816  0.107247 -382.497588 -382.491194 -382.490250 -382.527926  25.184 -1434.585975 -1443.017186 -1450.721742 -1339.981464
14415    gdb_14416              OC12C3NC1C(=O)C23       3.49121    2.197400    1.793610   3.2723   57.68 -0.2249 -0.0056  0.2193   738.2544  0.095949 -398.532115 -398.525913 -398.524969 -398.562314  24.291 -1307.647807 -1315.310320 -1322.421879 -1219.333446
14416    gdb_14417               CC12C3C(O)C1CN23       3.15571    2.246060    1.747780   2.3173   67.71 -0.2293  0.0686  0.2979   814.1869  0.142527 -363.792067 -363.784957 -363.784013 -363.822938  27.852 -1606.760640 -1617.408213 -1626.891756 -1492.382064
14417    gdb_14418               CC12C3CC1C(O)C23       2.98961    2.238290    1.707290   1.9687   71.23 -0.2384  0.0755  0.3140   840.8031  0.154337 -347.753533 -347.746324 -347.745379 -347.784450  28.696 -1731.184379 -1742.659009 -1752.734921 -1610.457295
14418    gdb_14419               CC12C3OC1C(O)C23       2.99593    2.353800    1.745330   0.9207   63.75 -0.2260  0.0708  0.2968   798.4995  0.130032 -383.664646 -383.657634 -383.656690 -383.695511  27.285 -1539.073754 -1548.894270 -1557.784817 -1431.428978
14419    gdb_14420                 CC1C2C3CC1C23C       3.88620    1.795000    1.616970   0.4620   78.82 -0.2326  0.0992  0.3318   914.8539  0.177797 -311.829314 -311.821772 -311.820828 -311.860556  29.968 -1915.070872 -1928.114274 -1939.376805 -1781.432790
14420    gdb_14421                 CC1C2C3CC1C23O       3.94066    1.829800    1.637230   1.1866   71.06 -0.2307  0.0745  0.3052   863.7455  0.154311 -347.748141 -347.741007 -347.740063 -347.778937  28.727 -1727.800851 -1739.322544 -1749.399083 -1606.997838
14421    gdb_14422                 CC1C2C3OC1C23C       4.13032    1.821810    1.643770   1.8782   71.23 -0.2251  0.0831  0.3083   874.3057  0.153527 -347.744848 -347.737515 -347.736571 -347.775966  28.591 -1725.734464 -1737.131282 -1747.207822 -1605.133509
14422    gdb_14423                 CC1C2C3OC1C23O       4.18441    1.859540    1.664760   0.8710   63.62 -0.2282  0.0676  0.2958   822.7974  0.130090 -383.664334 -383.657449 -383.656504 -383.694969  27.265 -1538.877971 -1548.778181 -1557.668101 -1431.088868
14423    gdb_14424                 CC1C2CC3N1C23C       3.88661    1.894190    1.681100   1.6097   75.01 -0.2290  0.0970  0.3260   876.7714  0.166025 -327.872379 -327.864954 -327.864010 -327.903526  29.194 -1793.490375 -1805.718016 -1816.387551 -1666.170054
14424    gdb_14425                 CC1C2N3CC1C23C       4.15526    1.789950    1.640330   1.7774   74.98 -0.2302  0.0935  0.3238   891.3282  0.166026 -327.869864 -327.862418 -327.861474 -327.901054  29.178 -1791.912190 -1804.126653 -1814.796189 -1664.618852
14425    gdb_14426                 CN1C2C3CC1C23C       3.99766    1.875900    1.682000   0.7427   75.69 -0.2025  0.0948  0.2974   875.5479  0.165861 -327.860040 -327.852644 -327.851700 -327.891128  29.171 -1785.747542 -1797.993380 -1808.662916 -1658.390198
14426    gdb_14427                 OC1C2C3CC1C23O       4.02538    1.876140    1.680850   1.8581   63.92 -0.2322  0.0703  0.3026   808.0019  0.130954 -383.676521 -383.669711 -383.668767 -383.706998  27.377 -1546.525423 -1556.472696 -1565.363244 -1438.637174
14427    gdb_14428                 OC1C2C3NC1C23O       4.18897    1.895540    1.696560   3.4907   59.83 -0.2214  0.0635  0.2850   783.5503  0.120209 -399.713995 -399.707598 -399.706654 -399.744144  26.040 -1421.436524 -1430.753778 -1439.051329 -1319.719825
14428    gdb_14429                 OC1C2C3OC1C23O       4.30131    1.905280    1.709940   2.2999   55.97 -0.2379  0.0611  0.2990   766.2542  0.107200 -419.594430 -419.588083 -419.587139 -419.624579  25.458 -1358.679349 -1367.139426 -1374.843981 -1263.700215
14429    gdb_14430                CC12CC3=CCC1C23       4.02027    2.177780    1.744210   1.1013   78.92 -0.2043 -0.0273  0.1770   810.2867  0.154345 -310.572017 -310.565318 -310.564374 -310.602236  27.473 -1753.957308 -1765.752595 -1775.829135 -1633.048247
14430    gdb_14431                CC12OC3=NCC1C23       4.44389    2.204210    1.799000   3.9003   66.31 -0.2144 -0.0514  0.1630   751.6928  0.117404 -362.529190 -362.522590 -362.521646 -362.559429  26.026 -1442.145576 -1451.336073 -1459.633625 -1340.741377
14431    gdb_14432                OC12CC3=CCC1C23       4.09390    2.224360    1.768450   1.7355   71.35 -0.2085 -0.0326  0.1759   762.0142  0.130822 -346.495969 -346.489638 -346.488694 -346.525808  26.247 -1569.903271 -1580.151748 -1589.042296 -1461.870694
14432    gdb_14433                CC12CC3C=CC1C23       4.18951    2.120250    1.796560   0.5223   75.81 -0.2144  0.0204  0.2347   802.0851  0.155613 -310.645933 -310.639480 -310.638536 -310.675937  26.907 -1800.340264 -1812.289918 -1822.366457 -1679.296288
14433    gdb_14434                CC12CC3C=CC1N23       4.37507    2.175420    1.823950   1.7115   71.71 -0.2085  0.0050  0.2136   776.5164  0.143961 -326.692281 -326.685890 -326.684945 -326.722306  26.091 -1680.819880 -1691.919259 -1701.402175 -1566.166455
14434    gdb_14435                CC12OC3C=CC1C23       4.34657    2.207140    1.895510   1.4544   68.87 -0.2199  0.0035  0.2235   751.8428  0.131143 -346.565027 -346.558752 -346.557808 -346.594924  25.723 -1613.237788 -1623.521405 -1632.411953 -1505.241606
14435    gdb_14436                OC12CC3C=CC1C23       4.26476    2.164740    1.824800   1.0338   68.04 -0.2113  0.0163  0.2275   752.6987  0.131955 -346.568449 -346.562282 -346.561338 -346.598177  25.808 -1615.385124 -1625.736512 -1634.627060 -1507.282893
14436    gdb_14437                OC12CN3C=NC1C23       4.46467    2.278340    1.921450   1.4851   59.67 -0.2248 -0.0101  0.2147   697.6440  0.108704 -378.655314 -378.649420 -378.648476 -378.684899  23.824 -1372.685350 -1381.429688 -1389.134244 -1277.248134
14437    gdb_14438                 CC12CC3CCC1C23       3.97806    1.984690    1.710460   0.1874   77.86 -0.2429  0.0934  0.3363   861.6046  0.179579 -311.862091 -311.855226 -311.854282 -311.892552  28.328 -1935.638734 -1949.106960 -1960.369491 -1801.510568
14438    gdb_14439                 CC12CC3COC1C23       4.15636    2.043110    1.766880   1.5921   70.78 -0.2215  0.0988  0.3203   813.4183  0.155483 -347.779219 -347.772602 -347.771658 -347.809531  26.777 -1747.302576 -1759.148690 -1769.225230 -1626.195849
14439    gdb_14440                 CC12CC3OCC1C23       4.21159    2.013310    1.744890   1.7531   70.62 -0.2351  0.0941  0.3291   816.0808  0.155550 -347.781856 -347.775250 -347.774306 -347.812151  26.785 -1748.957317 -1760.810334 -1770.886874 -1627.839922
14440    gdb_14441                 CC12OC3CCC1C23       4.13738    2.069990    1.805570   1.5540   70.56 -0.2189  0.0901  0.3090   808.6109  0.155317 -347.783392 -347.776729 -347.775785 -347.813755  26.961 -1749.921171 -1761.738420 -1771.814960 -1628.846447
14441    gdb_14442                 CC12OC3COC1C23       4.31008    2.130770    1.854640   2.0244   63.65 -0.2134  0.0808  0.2941   763.5050  0.131061 -383.695467 -383.689075 -383.688131 -383.725636  25.412 -1558.414209 -1568.623780 -1577.514328 -1450.332686
14442    gdb_14443                 OC12CC3CCC1C23       4.03820    2.023150    1.735370   1.2243   70.16 -0.2421  0.0828  0.3249   811.3083  0.155949 -347.785157 -347.778579 -347.777635 -347.815352  27.208 -1751.028724 -1762.899312 -1772.975851 -1629.848578
14443    gdb_14444                 OC12CC3COC1C23       4.22132    2.084080    1.793100   0.6499   63.04 -0.2208  0.0792  0.3000   763.3759  0.131899 -383.701942 -383.695646 -383.694702 -383.731939  25.610 -1562.477330 -1572.747142 -1581.637690 -1454.287876
14444    gdb_14445                 OC12CC3OCC1C23       4.27964    2.054140    1.771400   1.4936   63.10 -0.2395  0.0767  0.3163   765.8083  0.131886 -383.704275 -383.697963 -383.697018 -383.734296  25.658 -1563.941308 -1574.201080 -1583.091000 -1455.766914
14445    gdb_14446                 OC12CN3CCC1C23       4.18325    2.080240    1.778590   2.2999   66.65 -0.2155  0.0756  0.2911   781.3730  0.144401 -363.815459 -363.809090 -363.808146 -363.845466  26.215 -1621.439330 -1632.551887 -1642.035431 -1506.518587
14446    gdb_14447                CC12CC3C1C=CC23       3.31404    2.485590    2.004940   0.2579   75.93 -0.2170  0.0093  0.2263   768.6541  0.155250 -310.621228 -310.614857 -310.613913 -310.651127  26.773 -1784.837654 -1796.838764 -1806.915303 -1663.727789
14447    gdb_14448                CC12CN3C1C=CC23       3.37732    2.517430    2.022000   1.9294   71.88 -0.2125 -0.0047  0.2077   750.0301  0.143562 -326.649581 -326.643277 -326.642333 -326.679486  26.059 -1654.025245 -1665.179218 -1674.662761 -1539.296520
14448    gdb_14449                CC12OC3C1C=CC23       3.58145    2.397530    2.023660   1.7042   68.14 -0.2262 -0.0038  0.2224   736.5806  0.130521 -346.534735 -346.528433 -346.527488 -346.564667  25.856 -1594.229285 -1604.495960 -1613.385880 -1486.255067
14449    gdb_14450                OC12CC3C1C=CC23       3.46201    2.489750    2.046020   1.3924   68.54 -0.2168  0.0103  0.2271   724.9686  0.131706 -346.548391 -346.542255 -346.541311 -346.578123  25.605 -1602.798548 -1613.169389 -1622.059937 -1494.698828
14450    gdb_14451                OC12CN3C1C=CC23       3.52366    2.526990    2.066210   1.7012   64.94 -0.2241 -0.0051  0.2190   705.5287  0.120059 -362.579413 -362.573369 -362.572425 -362.609118  24.811 -1473.660961 -1483.200353 -1491.497904 -1371.921672
14451    gdb_14452                 CC12CC3C1CCC23       3.12815    2.340130    1.932130   0.2163   78.48 -0.2748  0.0914  0.3662   821.3929  0.179413 -311.847280 -311.840487 -311.839543 -311.877724  27.996 -1926.344698 -1939.858105 -1951.120636 -1792.205865
14452    gdb_14453                 CC12CC3C1COC23       3.24161    2.431170    1.965560   1.4978   71.10 -0.2318  0.0993  0.3311   776.6323  0.155431 -347.767619 -347.761095 -347.760151 -347.797871  26.484 -1740.023471 -1751.927944 -1762.004484 -1618.879094
14453    gdb_14454                 CC12CN3C1CCC23       3.19270    2.363840    1.946800   1.8549   74.69 -0.2215  0.0876  0.3090   802.6825  0.167690 -327.877090 -327.870365 -327.869421 -327.907528  27.330 -1796.446570 -1809.113467 -1819.783003 -1668.681345
14454    gdb_14455                 CC12OC3C1CCC23       3.35938    2.259790    1.947000   1.9992   70.64 -0.2219  0.0812  0.3031   789.8469  0.154909 -347.760410 -347.753727 -347.752783 -347.790854  26.987 -1735.499759 -1747.304458 -1757.380998 -1614.475863
14455    gdb_14456                 CC12OC3C1COC23       3.49432    2.334940    1.977750   1.4223   63.54 -0.2326  0.0778  0.3104   746.1008  0.130805 -383.678074 -383.671675 -383.670731 -383.708299  25.457 -1547.499945 -1557.705124 -1566.595671 -1439.453563
14456    gdb_14457                 OC12CC3C1CCC23       3.22612    2.376580    1.982520   1.2312   71.02 -0.2536  0.0806  0.3342   774.3151  0.156118 -347.774976 -347.768513 -347.767569 -347.805104  26.714 -1744.640055 -1756.582806 -1766.659346 -1623.417866
14457    gdb_14458                 OC12CC3C1COC23       3.38109    2.440450    2.005170   0.8190   63.44 -0.2303  0.0720  0.3023   731.2433  0.132002 -383.694083 -383.687871 -383.686927 -383.724032  25.259 -1557.545736 -1567.868260 -1576.758807 -1449.326162
14458    gdb_14459                 OC12CN3C1CCC23       3.28468    2.404030    1.998040   1.5978   67.57 -0.2393  0.0739  0.3132   755.2235  0.144446 -363.807350 -363.800971 -363.800026 -363.837447  25.979 -1616.350860 -1627.457142 -1636.940058 -1501.486592
14459    gdb_14460                 CC12CC3CC1C2C3       3.63216    2.070510    2.042750   0.0443   77.25 -0.2496  0.0943  0.3439   812.7215  0.180610 -311.893299 -311.886819 -311.885874 -311.923318  27.506 -1955.222035 -1968.931852 -1980.193756 -1820.816510
14460    gdb_14461                 CC12CC3CC1C2O3       3.79827    2.118200    2.078670   1.4867   69.72 -0.2258  0.0988  0.3246   771.9361  0.156456 -347.810504 -347.804240 -347.803296 -347.840411  26.110 -1766.934195 -1779.001820 -1789.078360 -1645.573327
14461    gdb_14462                 CC12CC3CC1N2C3       3.73252    2.138130    2.090240   1.5891   73.60 -0.2313  0.0917  0.3230   784.5965  0.168927 -327.935598 -327.929240 -327.928296 -327.965552  26.645 -1833.160867 -1846.058059 -1856.727595 -1705.091928
14462    gdb_14463                 CC12CC3OC1C2O3       3.99016    2.158880    2.128080   1.9677   62.02 -0.2363  0.0943  0.3305   731.0124  0.132393 -383.730979 -383.724959 -383.724015 -383.760772  24.569 -1580.698309 -1591.141313 -1600.031861 -1472.380843
14463    gdb_14464                 CC12OC3CC1C2C3       3.72357    2.174010    2.156510   1.2828   69.92 -0.2265  0.0967  0.3232   762.9420  0.156451 -347.814530 -347.808267 -347.807323 -347.844442  26.126 -1769.460546 -1781.528799 -1791.605338 -1648.102815
14464    gdb_14465                 CC12OC3CC1C2O3       3.91426    2.226330    2.193360   1.7637   62.30 -0.2358  0.0986  0.3344   722.6692  0.132349 -383.735511 -383.729498 -383.728554 -383.765284  24.602 -1583.542179 -1593.989577 -1602.880124 -1475.212163
14465    gdb_14466                 OC12CC3CC1C2C3       3.67970    2.112630    2.088990   1.3539   69.61 -0.2372  0.0824  0.3196   763.5809  0.157027 -347.813601 -347.807465 -347.806521 -347.843266  26.336 -1768.877590 -1781.025537 -1791.102076 -1647.364865
14466    gdb_14467                 OC12CC3CC1C2O3       3.84653    2.162400    2.125110   0.7075   62.07 -0.2197  0.0746  0.2942   723.0760  0.132846 -383.729384 -383.723467 -383.722523 -383.758939  24.947 -1579.697432 -1590.205070 -1599.095617 -1471.230619
14467    gdb_14468                 OC12CC3OC1C2O3       4.04301    2.205550    2.176970   1.9688   54.49 -0.2313  0.0636  0.2949   682.4552  0.108784 -419.648040 -419.642397 -419.641453 -419.677441  23.362 -1392.320107 -1401.221949 -1408.926505 -1296.871595
14468    gdb_14469               CC12C3CC1(C)CC23       2.74579    2.290170    1.899430   0.4822   78.83 -0.2313  0.0893  0.3207   857.0734  0.177222 -311.833960 -311.826299 -311.825355 -311.865201  30.479 -1917.986279 -1930.955007 -1942.217539 -1784.347569
14469    gdb_14470               CC12C3CC1(C)CN23       2.85013    2.303650    1.909390   1.8800   74.93 -0.2267  0.0831  0.3098   835.8198  0.165596 -327.874947 -327.867423 -327.866479 -327.906089  29.626 -1795.101819 -1807.267336 -1817.936871 -1667.778360
14470    gdb_14471               CC12C3CC1(C)OC23       2.87764    2.319180    1.928860   1.8201   71.30 -0.2226  0.0895  0.3121   818.5587  0.152973 -347.751496 -347.744054 -347.743110 -347.782613  29.168 -1729.906144 -1741.234564 -1751.311103 -1609.304561
14471    gdb_14472               CC12C3CC1(O)CC23       2.77734    2.364330    1.951120   0.7932   71.53 -0.2288  0.0769  0.3056   808.4765  0.153533 -347.759089 -347.751589 -347.750645 -347.790300  29.403 -1734.670819 -1745.962844 -1756.039383 -1614.128223
14472    gdb_14473               CC12C3CC1(O)CN23       2.88256    2.372370    1.959710   1.9665   67.76 -0.2232  0.0685  0.2917   787.8071  0.141665 -363.799434 -363.791943 -363.790999 -363.830888  28.638 -1611.383499 -1621.791990 -1631.275534 -1497.370761
14473    gdb_14474               CC12CC3C(C1)C23O       2.82003    2.300360    1.933060   1.2781   71.27 -0.2302  0.0688  0.2990   812.5657  0.153792 -347.753118 -347.745842 -347.744897 -347.783967  29.221 -1730.923963 -1742.356550 -1752.432462 -1610.154209
14474    gdb_14475               CC12CC3C(O1)C23O       2.97031    2.315070    1.959180   0.9698   63.91 -0.2257  0.0653  0.2910   774.8320  0.129504 -383.671161 -383.664100 -383.663156 -383.701916  27.881 -1543.161975 -1552.951743 -1561.842291 -1435.448173
14475    gdb_14476               OC12C3CC1(O)CC23       2.86609    2.359460    1.981210   1.6692   63.96 -0.2284  0.0663  0.2947   765.3187  0.129994 -383.677101 -383.669975 -383.669031 -383.707925  28.174 -1546.889379 -1556.638358 -1565.528906 -1439.218874
14476    gdb_14477               CC12CC3C(C1)C3C2       3.73859    2.085130    2.085100   0.0087   76.60 -0.2601  0.0837  0.3437   798.1118  0.180443 -311.892406 -311.885988 -311.885044 -311.922270  27.626 -1954.661670 -1968.410392 -1979.672923 -1820.158880
14477    gdb_14478               CC12CC3C(C1)C3O2       3.87253    2.196510    2.169400   1.3054   69.31 -0.2284  0.0858  0.3142   750.3562  0.156161 -347.813507 -347.807288 -347.806344 -347.843285  26.307 -1768.818604 -1780.914468 -1790.991007 -1647.376787
14478    gdb_14479               CC12CC3C(C1)N3C2       3.84901    2.126100    2.100310   1.7504   72.83 -0.2316  0.0791  0.3107   775.1709  0.168811 -327.932331 -327.926012 -327.925068 -327.962177  26.710 -1831.110795 -1844.032460 -1854.701996 -1702.974085
14479    gdb_14480               CC12CC3C(O1)C3O2       4.03814    2.296860    2.274820   1.4674   61.86 -0.2375  0.0862  0.3237   703.0686  0.132003 -383.737499 -383.731519 -383.730575 -383.767166  24.814 -1584.789667 -1595.257772 -1604.148320 -1476.393135
14480    gdb_14481               OC12CC3C(C1)C3C2       3.78941    2.134720    2.130640   1.3604   69.18 -0.2538  0.0723  0.3261   750.0304  0.156842 -347.815897 -347.809739 -347.808794 -347.845547  26.504 -1770.318351 -1782.452492 -1792.528404 -1648.796213
14481    gdb_14482               OC12CC3C(C1)N3C2       3.89879    2.175780    2.147840   1.3437   65.47 -0.2286  0.0640  0.2926   727.3397  0.145263 -363.854036 -363.848015 -363.847070 -363.883611  25.543 -1645.646745 -1656.977675 -1666.460591 -1530.454918
14482    gdb_14483             CC12C3C1C1(C)C2N31       4.88382    1.764980    1.718960   1.9680   71.61 -0.2051  0.0746  0.2797   847.6219  0.141108 -326.615350 -326.608202 -326.607257 -326.646134  27.990 -1632.544985 -1643.169340 -1652.652256 -1518.367840
14483    gdb_14484             CC12C3C4C1C4(C)C23       4.56945    1.771070    1.696860   0.1618   75.73 -0.2131  0.0896  0.3028   868.6839  0.152654 -310.569375 -310.562106 -310.561162 -310.600216  28.943 -1752.299430 -1763.737036 -1773.813576 -1631.780679
14484    gdb_14485             CC12C3C4C1C4(O)C23       4.70065    1.791030    1.719180   1.5072   67.99 -0.2152  0.0757  0.2909   817.8559  0.129104 -346.490570 -346.483695 -346.482750 -346.521001  27.714 -1566.515350 -1576.422462 -1585.312382 -1458.854259
14485    gdb_14486               CC12C3C4N1C2C34O       4.97223    1.797690    1.747720   0.8248   63.97 -0.2086  0.0640  0.2726   795.2689  0.117634 -362.535608 -362.528888 -362.527944 -362.565953  26.664 -1446.172929 -1455.288125 -1463.585676 -1344.835246
14486    gdb_14487             CC12C3C4N1C4(C)C23       4.48502    1.879520    1.767200   1.6868   71.66 -0.2074  0.0750  0.2824   830.7978  0.140998 -326.618402 -326.611242 -326.610297 -326.649189  28.107 -1634.460142 -1645.076967 -1654.559883 -1520.284880
14487    gdb_14488             OC12C3C4C1C4(O)C23       4.77789    1.824560    1.746370   1.2850   60.51 -0.2208  0.0701  0.2908   766.4563  0.105550 -382.412281 -382.405805 -382.404861 -382.442299  26.470 -1381.055065 -1389.434820 -1397.139376 -1286.249750
14488    gdb_14489                CC1(C#C)C2CC1C2       3.57193    1.994570    1.519290   0.5707   78.35 -0.2515  0.0486  0.3001   881.0532  0.153475 -310.582508 -310.575052 -310.574108 -310.613660  29.862 -1760.540505 -1771.860768 -1781.937307 -1640.216910
14489    gdb_14490                CC1(C#C)C2CC1O2       3.63985    2.033350    1.530390   2.1179   70.97 -0.2435  0.0411  0.2846   847.4416  0.128623 -346.493412 -346.486010 -346.485066 -346.524595  28.914 -1568.298731 -1577.875146 -1586.765693 -1461.109526
14490    gdb_14491                CC1(C#C)C2CN1C2       3.68198    2.040410    1.560130   1.6618   75.04 -0.2290  0.0296  0.2586   851.2549  0.141719 -326.605629 -326.598258 -326.597314 -326.636776  29.094 -1626.444970 -1636.929390 -1646.412934 -1512.495610
14491    gdb_14492                CC1(C#N)C2CC1C2       3.55741    2.032860    1.539160   4.0434   72.74 -0.2987  0.0296  0.3282   854.2972  0.143217 -326.691951 -326.684828 -326.683884 -326.722971  27.779 -1680.612802 -1691.252844 -1700.736388 -1566.583749
14492    gdb_14493                CC1(C#N)C2CC1N2       3.56512    2.065630    1.544970   3.7228   69.20 -0.2560  0.0198  0.2758   834.9118  0.131680 -342.725609 -342.718537 -342.717592 -342.756637  27.174 -1553.129328 -1562.912193 -1571.802113 -1445.482669
14493    gdb_14494                CC1(C#N)C2CC1O2       3.63349    2.071520    1.551370   5.1126   65.52 -0.2638  0.0206  0.2843   820.8687  0.118354 -362.601653 -362.594594 -362.593650 -362.632668  26.844 -1487.616761 -1496.519231 -1504.816783 -1386.699509
14494    gdb_14495                CC1(C#N)C2CN1C2       3.67018    2.079080    1.580660   4.2104   69.44 -0.2508  0.0093  0.2602   824.9967  0.131391 -342.712921 -342.705881 -342.704937 -342.743921  27.060 -1545.167494 -1554.970440 -1563.860987 -1437.503265
14495    gdb_14496                NC1(C#N)C2CC1C2       3.68151    2.031310    1.558380   2.9641   69.39 -0.2667  0.0267  0.2934   829.4869  0.132394 -342.739328 -342.732384 -342.731440 -342.770115  27.262 -1561.738124 -1571.601311 -1580.491858 -1453.940236
14496    gdb_14497                NC1(C#N)C2CC1N2       3.69995    2.058940    1.563410   2.8719   66.03 -0.2536  0.0173  0.2710   810.3537  0.120792 -358.772998 -358.766098 -358.765154 -358.803800  26.676 -1434.262181 -1443.263797 -1451.561349 -1332.851079
14497    gdb_14498                NC1(C#N)C2CC1O2       3.75991    2.070960    1.571030   4.1935   62.21 -0.2600  0.0179  0.2779   795.9314  0.107528 -378.648712 -378.641819 -378.640875 -378.679528  26.328 -1368.542536 -1376.659992 -1384.364548 -1273.877783
14498    gdb_14499                OC1(C#C)C2CC1C2       3.78370    2.000960    1.550550   1.1042   71.14 -0.2530  0.0359  0.2890   836.7539  0.129837 -346.511987 -346.504825 -346.503881 -346.542838  28.625 -1579.954710 -1589.681727 -1598.572275 -1472.557173
14499    gdb_14500                OC1(C#C)C2CC1N2       3.80645    2.025380    1.554790   1.9780   67.76 -0.2420  0.0259  0.2679   817.4227  0.118318 -362.547047 -362.539933 -362.538989 -362.577917  27.977 -1453.351005 -1462.218962 -1470.516513 -1352.342763
14500    gdb_14501                OC1(C#C)C2CC1O2       3.87458    2.031280    1.558880   1.6106   64.05 -0.2465  0.0279  0.2744   804.0843  0.104911 -382.422336 -382.415175 -382.414231 -382.453308  27.706 -1387.364668 -1395.314580 -1403.019135 -1293.157997
14501    gdb_14502                OC1(C#N)C2CC1C2       3.76771    2.036080    1.570630   3.2552   65.68 -0.2891  0.0167  0.3058   810.5929  0.119553 -362.618800 -362.612016 -362.611071 -362.649443  26.537 -1498.376658 -1507.451693 -1515.748617 -1397.225972
14502    gdb_14503                OC1(C#N)C2CC1N2       3.78978    2.061470    1.574970   2.7288   62.45 -0.2612  0.0062  0.2674   791.7041  0.107927 -378.652497 -378.645751 -378.644807 -378.683159  25.939 -1370.917657 -1379.127358 -1386.831913 -1276.156268
14503    gdb_14504                OC1(C#N)C2CC1O2       3.86071    2.070360    1.581490   3.9633   58.75 -0.2684  0.0072  0.2756   777.6468  0.094629 -398.527697 -398.520940 -398.519996 -398.558397  25.617 -1304.875473 -1312.189717 -1319.301277 -1216.875493
14504    gdb_14505                CC1(C=O)C2CC1C2       3.27581    2.101360    1.571550   2.5407   72.36 -0.2437 -0.0216  0.2221   861.5540  0.153447 -347.757642 -347.750164 -347.749219 -347.789329  28.629 -1733.762814 -1745.068644 -1755.144556 -1613.518912
14505    gdb_14506                CC1(C=O)C2CC1O2       4.00717    1.842100    1.471150   2.9103   65.19 -0.2349 -0.0279  0.2070   858.6237  0.128987 -383.673563 -383.666217 -383.665273 -383.705173  27.649 -1544.669252 -1554.280180 -1563.170727 -1437.491970
14506    gdb_14507                CC1(C=O)C2CN1C2       3.52609    2.046270    1.602720   1.9876   68.70 -0.2400 -0.0283  0.2117   837.8766  0.141387 -363.781799 -363.774300 -363.773356 -363.813787  28.035 -1600.317377 -1610.720849 -1620.204393 -1486.639730
14507    gdb_14508                OC1(C=O)C2CC1C2       4.23214    1.830660    1.504620   2.3550   66.13 -0.2604 -0.0419  0.2185   845.8051  0.130808 -383.693861 -383.687128 -383.686184 -383.724611  26.698 -1557.406429 -1567.402020 -1576.292568 -1449.689490
14508    gdb_14509                OC1(C=O)C2CC1N2       3.35865    2.241330    1.583450   2.8348   61.55 -0.2340 -0.0441  0.1899   797.3145  0.118166 -399.721830 -399.714588 -399.713643 -399.753948  26.965 -1426.353057 -1435.140066 -1443.436990 -1325.871924
14509    gdb_14510                OC1(C=O)C2CC1O2       4.32343    1.866490    1.517580   1.3176   58.72 -0.2512 -0.0468  0.2044   809.0377  0.105955 -419.609318 -419.602682 -419.601737 -419.639994  25.674 -1368.021703 -1376.300429 -1384.004357 -1273.373266
14510    gdb_14511                 CC1(CO)C2CC1C2       3.47218    1.777240    1.471600   1.4535   74.78 -0.2579  0.0701  0.3280   935.3847  0.177886 -348.940845 -348.932992 -348.932048 -348.972738  30.938 -1848.381725 -1861.229345 -1872.491876 -1714.896128
14511    gdb_14512                 CC1(CO)C2CC1O2       3.55845    1.804970    1.478180   1.5156   67.45 -0.2379  0.0670  0.3048   900.1403  0.152940 -384.858795 -384.850975 -384.850031 -384.890719  30.065 -1660.561379 -1671.651973 -1681.728513 -1540.210173
14512    gdb_14513                 CCC1(C)C2CC1C2       3.25899    1.818210    1.478710   0.1384   81.89 -0.2790  0.0886  0.3676   977.6416  0.201002 -313.018372 -313.010236 -313.009291 -313.050526  32.309 -2033.363848 -2047.811616 -2060.259512 -1886.927093
14513    gdb_14514                 CCC1(C)C2CC1O2       3.40252    1.798550    1.470460   1.9236   74.43 -0.2338  0.0852  0.3190   947.1490  0.176220 -348.936017 -348.927952 -348.927007 -348.968314  31.329 -1845.352112 -1858.066699 -1869.328603 -1712.120028
14514    gdb_14515                 CCC1(O)C2CC1C2       3.60036    1.774640    1.495600   1.3499   74.93 -0.2549  0.0736  0.3285   938.7067  0.177371 -348.953662 -348.945840 -348.944896 -348.985453  31.098 -1856.424508 -1869.291580 -1880.554112 -1722.874905
14515    gdb_14516                 CCC1(O)C2CC1O2       3.76733    1.762550    1.488270   1.7573   67.36 -0.2527  0.0766  0.3293   907.8261  0.153133 -384.872493 -384.864984 -384.864039 -384.904179  29.507 -1669.156997 -1680.442747 -1690.518659 -1548.656444
14516    gdb_14517                 COC1(C)C2CC1C2       3.45349    1.947970    1.563150   1.0459   75.10 -0.2478  0.0913  0.3391   907.4807  0.176805 -348.942450 -348.934418 -348.933474 -348.974941  30.827 -1849.388877 -1862.124172 -1873.386704 -1716.278531
14517    gdb_14518                 COC1(C)C2CC1O2       3.60406    1.928170    1.548550   1.7730   67.83 -0.2329  0.0796  0.3125   878.4875  0.152031 -384.857723 -384.849833 -384.848889 -384.889858  29.859 -1659.888689 -1670.935358 -1681.011897 -1539.669888
14518    gdb_14519                 OCC1(O)C2CC1C2       3.80248    1.769550    1.496020   2.3896   67.48 -0.2544  0.0633  0.3177   891.5307  0.154359 -384.875979 -384.868544 -384.867600 -384.907394  29.502 -1671.344494 -1682.676679 -1692.753218 -1550.673885
14519    gdb_14520                 OCC1(O)C2CC1N2       3.85281    1.772560    1.495290   2.1467   64.02 -0.2352  0.0519  0.2870   872.9147  0.143119 -400.910957 -400.903750 -400.902805 -400.942142  28.561 -1544.689332 -1555.275409 -1564.758325 -1430.251771
14520    gdb_14521                 OCC1(O)C2CC1O2       3.94456    1.772530    1.496560   1.3809   60.19 -0.2535  0.0672  0.3206   857.7039  0.130192 -420.794597 -420.787547 -420.786603 -420.825748  27.813 -1483.943323 -1493.739366 -1502.629914 -1376.221991
14521    gdb_14522                 CC1(CC1)C2CCC2       3.83886    1.342640    1.314200   0.0441   82.05 -0.2561  0.0833  0.3394  1089.0763  0.200797 -313.051371 -313.042957 -313.042013 -313.084276  32.676 -2054.071018 -2068.344338 -2080.792861 -1908.105522
14522    gdb_14523                 CC1(CC1)C1CCO1       3.61630    1.667170    1.386800   1.6301   74.47 -0.2438  0.0863  0.3302   980.5545  0.177001 -348.977646 -348.969451 -348.968507 -349.010297  30.916 -1871.474684 -1884.107695 -1895.370227 -1738.464739
14523    gdb_14524                 CC1(CC1)C2COC2       3.97827    1.390950    1.355880   1.8517   74.21 -0.2418  0.0789  0.3207  1022.1831  0.177011 -348.969178 -348.960852 -348.959908 -349.003235  30.798 -1866.160938 -1878.711745 -1889.974277 -1734.033270
14524    gdb_14525                 CC1(CN1)C1CCO1       4.05805    1.448600    1.409410   1.4932   71.15 -0.2407  0.0761  0.3168   986.7967  0.165800 -365.017609 -365.009502 -365.008558 -365.050590  30.022 -1747.947655 -1759.746707 -1770.416242 -1621.522162
14525    gdb_14526                 CC1(CO1)C1CCC1       3.74719    1.577040    1.313460   1.7009   74.44 -0.2597  0.0876  0.3473  1012.2182  0.176785 -348.980283 -348.972132 -348.971188 -349.012777  31.019 -1873.129425 -1885.790047 -1897.052578 -1740.020961
14526    gdb_14527                 CC1(CO1)C1CCO1       3.76251    1.678910    1.371170   3.2829   67.11 -0.2435  0.0773  0.3208   949.1958  0.152757 -384.900146 -384.892095 -384.891151 -384.932949  29.380 -1686.509504 -1697.455143 -1707.531683 -1566.709878
14527    gdb_14528                 CC1(CO1)C1COC1       3.81224    1.615450    1.347590   3.0463   66.86 -0.2437  0.0713  0.3150   957.1726  0.152998 -384.896584 -384.888609 -384.887665 -384.929185  29.213 -1684.274317 -1695.267647 -1705.344186 -1564.347934
14528    gdb_14529               C1CC(C1)C2(CC2)O       4.11090    1.363560    1.356380   1.3310   75.19 -0.2338  0.0669  0.3008  1035.9025  0.176447 -348.975966 -348.967470 -348.966525 -349.009282  31.922 -1870.420469 -1882.864600 -1894.126504 -1737.827817
14529    gdb_14530                 OC1(CC1)C1CCO1       3.70560    1.700010    1.417230   1.2588   67.09 -0.2383  0.0705  0.3088   930.3254  0.152573 -384.898434 -384.890108 -384.889164 -384.931859  30.215 -1685.435208 -1696.208283 -1706.284822 -1566.025893
14530    gdb_14531                 C1CC1(C2COC2)O       4.29372    1.388080    1.376960   3.2600   67.48 -0.2357  0.0593  0.2950   981.7879  0.152766 -384.893241 -384.884940 -384.883996 -384.926684  30.059 -1682.176554 -1692.965316 -1703.041856 -1562.778534
14531    gdb_14532                CC1(C#C)C2CCC12       4.33954    1.555360    1.403600   0.8963   78.61 -0.2369  0.0545  0.2914   951.7274  0.153063 -310.607109 -310.599273 -310.598329 -310.638658  30.732 -1775.977854 -1787.059663 -1797.136203 -1655.903380
14532    gdb_14533                CC1(C#C)C2CCN12       4.49307    1.592100    1.435050   1.9876   75.01 -0.2303  0.0441  0.2745   922.0375  0.141188 -326.642416 -326.634699 -326.633755 -326.673893  29.927 -1649.529143 -1659.796446 -1669.279989 -1535.786862
14533    gdb_14534                CC1(C#C)C2COC12       4.51920    1.593080    1.422250   1.2626   71.43 -0.2300  0.0401  0.2701   904.9368  0.128837 -346.522947 -346.515319 -346.514374 -346.554438  29.191 -1586.832209 -1596.266807 -1605.156727 -1479.836277
14534    gdb_14535                CC1(C#N)C2CCC12       4.32767    1.573010    1.416590   4.3722   72.94 -0.2774  0.0353  0.3128   924.4514  0.142960 -326.715781 -326.708324 -326.707379 -326.747164  28.521 -1695.566341 -1705.996796 -1715.479712 -1581.765074
14535    gdb_14536                CC1(C#N)C2CCN12       4.48322    1.609330    1.447820   5.2134   69.37 -0.2546  0.0238  0.2784   895.4967  0.130967 -342.749509 -342.742147 -342.741203 -342.780832  27.805 -1568.126793 -1577.727681 -1586.618228 -1460.665249
14536    gdb_14537                CC1(C#N)C2COC12       4.51652    1.609580    1.435250   3.5077   65.88 -0.2584  0.0197  0.2781   878.1352  0.118695 -362.630266 -362.623019 -362.622075 -362.661572  26.991 -1505.571676 -1514.356175 -1522.653726 -1404.837029
14537    gdb_14538                NC1(C#N)C2CCC12       4.55165    1.574000    1.438050   3.3052   69.79 -0.2690  0.0278  0.2969   898.9634  0.132081 -342.762839 -342.755559 -342.754615 -342.793990  28.036 -1576.491488 -1586.143832 -1595.034379 -1468.922013
14538    gdb_14539                NC1(C#N)C2CNC12       4.68739    1.604880    1.453940   4.5566   66.01 -0.2305  0.0192  0.2497   870.1194  0.120385 -358.791117 -358.783871 -358.782927 -358.822348  27.428 -1445.632016 -1454.416515 -1462.714066 -1344.490116
14539    gdb_14540                NC1(C#N)C2COC12       4.71553    1.607310    1.452430   2.5610   62.82 -0.2542  0.0140  0.2682   855.7488  0.107822 -378.673812 -378.666750 -378.665805 -378.704874  26.537 -1384.293012 -1392.304419 -1400.008347 -1289.782626
14540    gdb_14541                OC1(C#C)C2CCC12       4.70686    1.564510    1.441180   1.2007   71.62 -0.2393  0.0335  0.2728   905.4089  0.129350 -346.532756 -346.525211 -346.524267 -346.564046  29.450 -1592.987445 -1602.474126 -1611.364673 -1485.865383
14541    gdb_14542                OC1(C#C)C2COC12       4.93456    1.608400    1.464770   1.7993   64.10 -0.2326  0.0207  0.2533   856.2965  0.105354 -382.445497 -382.438328 -382.437384 -382.476526  27.628 -1401.898404 -1409.843296 -1417.547851 -1307.727501
14542    gdb_14543                OC1(C#N)C2CCC12       4.68848    1.580560    1.453480   3.8753   66.05 -0.2753  0.0133  0.2886   879.1000  0.119146 -362.639324 -362.632162 -362.631218 -362.670426  27.280 -1511.255653 -1520.093489 -1528.391041 -1410.392993
14543    gdb_14544                OC1(C#N)C2CNC12       4.86433    1.612470    1.473970   5.7074   62.26 -0.2501  0.0121  0.2621   848.5603  0.107944 -378.672442 -378.665615 -378.664670 -378.703256  26.176 -1383.433324 -1391.592196 -1399.296124 -1288.767317
14544    gdb_14545                OC1(C#N)C2COC12       4.92422    1.624040    1.478030   4.1242   58.69 -0.2635 -0.0012  0.2623   830.3486  0.094956 -398.550655 -398.543775 -398.542830 -398.581596  25.635 -1319.281824 -1326.518885 -1333.629817 -1231.433074
14545    gdb_14546                CC1(C=O)C2CCC12       4.58550    1.484340    1.366680   3.2668   73.23 -0.2464 -0.0143  0.2321   956.7786  0.153364 -347.790692 -347.782910 -347.781966 -347.822700  29.305 -1754.501986 -1765.617053 -1775.693593 -1634.459515
14546    gdb_14547                CC1(C=O)C2CCN12       4.70141    1.525520    1.399810   3.4231   69.18 -0.2419 -0.0233  0.2186   925.5878  0.141551 -363.826855 -363.819229 -363.818284 -363.858656  28.552 -1628.590423 -1638.914201 -1648.397117 -1514.795431
14547    gdb_14548                CC1(C=O)C2COC12       4.81382    1.508420    1.379030   2.9004   66.27 -0.2463 -0.0239  0.2224   911.9872  0.129335 -383.704333 -383.696868 -383.695923 -383.735956  27.716 -1563.977704 -1573.513958 -1582.403878 -1456.808579
14548    gdb_14549                OC1(C=O)C2CCC12       4.97470    1.524810    1.424800   2.5840   67.04 -0.2497 -0.0308  0.2189   901.1187  0.130130 -383.720313 -383.713095 -383.712151 -383.751608  27.604 -1574.005298 -1583.696547 -1592.587094 -1466.630350
14549    gdb_14550                OC1(C=O)C2COC12       5.25002    1.535320    1.427960   2.8442   60.56 -0.2386 -0.0392  0.1994   862.6315  0.105761 -419.629272 -419.622254 -419.621310 -419.660481  26.167 -1380.543018 -1388.582036 -1396.286591 -1286.229043
14550    gdb_14551                 CC1(CO)C2CCC12       4.10590    1.442500    1.372790   1.3558   75.05 -0.2488  0.0753  0.3241  1004.7368  0.176929 -348.969902 -348.961554 -348.960610 -349.002246  31.951 -1866.615254 -1879.152257 -1890.414788 -1733.412664
14551    gdb_14552                 CC1(CO)C2CCN12       4.04728    1.532340    1.450600   2.4962   70.97 -0.2344  0.0832  0.3176   954.3429  0.165881 -365.013453 -365.005473 -365.004529 -365.045507  30.638 -1745.339727 -1757.218473 -1767.888008 -1618.332533
14552    gdb_14553                 CC1(CO)C2COC12       4.28060    1.451820    1.370160   2.1415   67.45 -0.2342  0.0658  0.3000   965.7244  0.152876 -384.885521 -384.877401 -384.876457 -384.917858  30.392 -1677.332185 -1688.234526 -1698.311065 -1557.240140
14553    gdb_14554                 CCC1(C)C2CCC12       2.99099    1.775860    1.422770   0.1563   81.64 -0.2454  0.0881  0.3334  1012.1970  0.200534 -313.048012 -313.039532 -313.038588 -313.080441  33.153 -2051.963215 -2066.195119 -2078.643643 -1905.699025
14554    gdb_14555                 CCC1(C)C2COC12       3.11493    1.812730    1.436370   1.6123   74.54 -0.2286  0.0801  0.3088   968.9987  0.176373 -348.963956 -348.955624 -348.954680 -348.996742  31.627 -1862.884086 -1875.431128 -1886.693660 -1729.958854
14555    gdb_14556                 CCC1(O)C2CCC12       3.21355    1.729770    1.430810   1.3063   74.36 -0.2411  0.0703  0.3114   974.9702  0.176548 -348.973328 -348.965032 -348.964088 -349.005677  32.170 -1868.765100 -1881.334733 -1892.597264 -1735.565647
14556    gdb_14557                 CCC1(O)C2COC12       3.39174    1.750040    1.437530   0.5803   67.27 -0.2253  0.0654  0.2907   934.1058  0.152644 -384.888020 -384.880023 -384.879079 -384.920150  30.494 -1678.900329 -1689.879854 -1699.956394 -1558.678390
14557    gdb_14558                 COC1(C)C2CCC12       3.10782    1.953100    1.544570   1.1003   74.77 -0.2374  0.0878  0.3252   928.8567  0.176363 -348.967256 -348.958943 -348.957998 -348.999465  31.670 -1864.954865 -1877.513831 -1888.775735 -1731.667561
14558    gdb_14559                 COC1(C)C2COC12       3.07317    2.106080    1.597210   1.4853   67.57 -0.2253  0.0731  0.2984   873.6988  0.152239 -384.880737 -384.872631 -384.871687 -384.912899  30.119 -1674.330181 -1685.241308 -1695.317847 -1554.128322
14559    gdb_14560                 OCC1(O)C2CCC12       3.44593    1.704670    1.442830   2.0092   67.21 -0.2367  0.0582  0.2950   926.1892  0.153921 -384.896781 -384.889051 -384.888107 -384.928491  30.258 -1684.397936 -1695.545006 -1705.621545 -1563.912443
14560    gdb_14561                 OCC1(O)C2COC12       3.59700    1.747620    1.457850   0.7220   60.04 -0.2242  0.0599  0.2841   881.2299  0.129907 -420.811939 -420.804460 -420.803515 -420.843507  28.646 -1494.825584 -1504.352426 -1513.242346 -1387.365923
14561    gdb_14562                   C#CC#CC#CC#C  232663.78879    0.570310    0.570310   0.0096  119.42 -0.2383 -0.0774  0.1609  1770.3454  0.058203 -305.770200 -305.762411 -305.761467 -305.797957  27.635 -1252.180404 -1256.183284 -1261.515856 -1183.210263
14562    gdb_14563                   C#CC#CC#CC#N       0.00000    0.567880    0.567880   5.3197  107.13 -0.2681 -0.1020  0.1661  1740.2182  0.047967 -321.866369 -321.859002 -321.858058 -321.893193  25.334 -1163.923146 -1167.301654 -1172.041230 -1100.744912
14563    gdb_14564                 C(#CC#N)C#CC#N       0.00000    0.564950    0.564950   0.0006   95.14 -0.3024 -0.1281  0.1744  1712.2984  0.037484 -337.959005 -337.951981 -337.951037 -337.983290  23.324 -1073.448898 -1076.153462 -1080.300042 -1015.054793
14564    gdb_14565                    C#CCC#CCC#C       7.49847    0.700150    0.683520   0.3546   76.56 -0.2543  0.0312  0.2856  1593.7731  0.103391 -308.163476 -308.154396 -308.153452 -308.199380  31.447 -1498.279394 -1505.026371 -1512.730926 -1407.679645
14565    gdb_14566                    C#CCC#CCC#N       8.02637    0.697810    0.675790   3.5743   71.62 -0.2709  0.0118  0.2827  1568.6047  0.093128 -324.270309 -324.261609 -324.260664 -324.306019  29.336 -1416.713892 -1422.810142 -1429.921074 -1332.369779
14566    gdb_14567                  C(C#CCC#N)C#N       9.16852    0.692940    0.660230   1.5573   66.72 -0.2958 -0.0072  0.2886  1550.4800  0.082820 -340.375991 -340.367656 -340.366712 -340.411735  27.270 -1334.426126 -1339.862237 -1346.380800 -1256.480723
14567    gdb_14568                    C#CC#CCCC#N      19.79787    0.612190    0.598210   3.2293   81.07 -0.2582 -0.0295  0.2287  1702.2589  0.093792 -324.289967 -324.281529 -324.280585 -324.323466  29.090 -1429.049464 -1435.310121 -1442.421680 -1343.317929
14568    gdb_14569                    C#CCCC#CC#C      20.00491    0.612590    0.598760   0.4545   86.94 -0.2463 -0.0168  0.2295  1736.0175  0.104008 -308.183094 -308.174273 -308.173329 -308.216781  31.223 -1510.589866 -1517.499367 -1525.203923 -1418.598929
14569    gdb_14570                    C#CCCC#CC#N      20.13846    0.610830    0.597210   4.6917   79.41 -0.2806 -0.0446  0.2360  1704.0783  0.093899 -324.283198 -324.274784 -324.273840 -324.316745  28.872 -1424.801855 -1431.077573 -1438.189132 -1339.100441
14570    gdb_14571                  C(CC#N)C#CC#N      19.99697    0.609980    0.596270   1.0213   73.54 -0.3029 -0.0579  0.2449  1671.5673  0.083599 -340.388515 -340.380460 -340.379516 -340.421882  26.834 -1342.285049 -1347.896862 -1354.415426 -1262.848057
14571    gdb_14572                     C#CCCCCC#C      13.23166    0.603400    0.585380   0.0008   80.64 -0.2586  0.0519  0.3106  1815.4455  0.150587 -310.607973 -310.598360 -310.597416 -310.642949  34.071 -1776.520022 -1786.486748 -1796.563287 -1658.596021
14572    gdb_14573                     C#CCCCCC#N      13.40017    0.601930    0.584330   3.4392   75.47 -0.2700  0.0327  0.3027  1782.4476  0.140463 -326.716451 -326.707233 -326.706288 -326.751210  31.904 -1695.986772 -1705.312183 -1714.795099 -1584.303975
14573    gdb_14574                     C#CCCNCC#N      14.10430    0.631860    0.612590   3.5719   72.45 -0.2551  0.0177  0.2727  1697.8147  0.129195 -342.748777 -342.739721 -342.738777 -342.783319  31.092 -1567.667457 -1576.205344 -1585.095892 -1462.225864
14574    gdb_14575                     C#CCCOCC#C      14.29154    0.658230    0.636740   1.0074   74.09 -0.2607  0.0283  0.2889  1663.9321  0.126541 -346.519121 -346.509781 -346.508836 -346.553916  32.291 -1584.431360 -1592.791662 -1601.681582 -1479.508717
14575    gdb_14576                     C#CCCOCC#N      14.45205    0.657490    0.636370   3.9857   68.94 -0.2748  0.0050  0.2798  1631.8197  0.116286 -362.624539 -362.615569 -362.614625 -362.659169  30.215 -1501.977932 -1509.681232 -1517.978784 -1403.329125
14576    gdb_14577                     C#CCNCCC#N       4.85444    0.828590    0.738660   3.9663   71.07 -0.2512  0.0314  0.2826  1455.7915  0.129600 -342.751590 -342.742650 -342.741706 -342.786190  30.985 -1569.432639 -1578.043318 -1586.933865 -1464.027443
14577    gdb_14578                     C#CCOCCC#N      14.34790    0.657330    0.636020   3.4714   69.06 -0.2727  0.0164  0.2891  1631.3994  0.116287 -362.626730 -362.617750 -362.616806 -362.661379  30.205 -1503.352804 -1511.049830 -1519.347381 -1404.715920
14578    gdb_14579                   C(CCC#N)CC#N      13.57116    0.600540    0.583360   0.0005   70.33 -0.3267  0.0209  0.3476  1749.3622  0.130306 -342.823969 -342.815137 -342.814193 -342.858512  29.779 -1614.851113 -1623.529563 -1632.420110 -1509.410149
14579    gdb_14580                   C(CNCC#N)C#N      14.20270    0.630670    0.611820   0.9415   67.38 -0.2703  0.0068  0.2771  1665.1872  0.118981 -358.855809 -358.847121 -358.846176 -358.890181  29.015 -1486.226829 -1494.106459 -1502.403383 -1387.055934
14580    gdb_14581                   C(COCC#N)C#N      14.48930    0.656790    0.635810   1.4805   63.93 -0.3054 -0.0066  0.2988  1599.1345  0.105994 -378.731013 -378.722394 -378.721450 -378.765501  28.172 -1420.187154 -1427.221530 -1434.926085 -1327.826614
14581    gdb_14582                   C#CC#CC#CC=O      48.41504    0.560910    0.554490   3.6667  100.86 -0.2595 -0.1043  0.1553  1801.5943  0.057802 -342.932283 -342.924293 -342.923348 -342.965013  26.649 -1217.213093 -1221.089216 -1226.421160 -1151.107530
14582    gdb_14583                 C(=O)C#CC#CC#N      47.31512    0.558580    0.552060   2.6480   88.85 -0.2944 -0.1283  0.1661  1771.6672  0.047464 -359.026470 -359.018836 -359.017892 -359.059078  24.540 -1127.712112 -1130.922448 -1135.662023 -1067.907366
14583    gdb_14584                 C(=O)C#CC#CC=O      24.20402    0.545620    0.544120   2.4353   83.38 -0.2890 -0.1069  0.1822  1835.6311  0.057428 -380.094052 -380.085810 -380.084866 -380.128183  25.708 -1182.048743 -1185.766107 -1191.098678 -1116.566297
14584    gdb_14585                    C#CCCC#CC=O      18.96454    0.585530    0.571980   3.3286   76.37 -0.2680 -0.0633  0.2047  1793.8614  0.103858 -345.348794 -345.339723 -345.338779 -345.384162  29.978 -1477.892254 -1484.644251 -1492.348806 -1386.700136
14585    gdb_14586                  C(CC#N)C#CC=O      19.05494    0.584150    0.570760   1.8795   70.70 -0.2784 -0.0746  0.2038  1760.8843  0.093576 -361.454917 -361.446212 -361.445268 -361.490074  27.927 -1395.881220 -1401.973705 -1409.085265 -1310.934072
14586    gdb_14587                    C#CCC#CCC=O       7.07641    0.670280    0.651470   2.1728   72.46 -0.2515 -0.0309  0.2206  1642.0555  0.103171 -345.345443 -345.336329 -345.335385 -345.381885  30.346 -1475.789471 -1482.514485 -1490.219041 -1385.271298
14587    gdb_14588                  C(C=O)C#CCC#N       7.46949    0.663800    0.648840   2.2970   67.65 -0.2646 -0.0404  0.2241  1616.8307  0.092871 -361.451796 -361.443053 -361.442108 -361.488245  28.274 -1393.922765 -1399.991404 -1407.102336 -1309.786358
14588    gdb_14589                  C(C=O)C#CCC=O       8.14282    0.612800    0.602620   1.8116   68.69 -0.2568 -0.0366  0.2203  1738.3410  0.102892 -382.527084 -382.517906 -382.516962 -382.564564  29.274 -1453.094981 -1459.779207 -1467.483762 -1362.972138
14589    gdb_14590                    C#CCN=CNC=O       3.98156    1.093700    0.862510   1.9650   69.51 -0.2557 -0.0226  0.2330  1242.7470  0.105645 -378.711291 -378.702911 -378.701967 -378.744831  29.041 -1407.811421 -1414.995772 -1422.700327 -1314.856003
14590    gdb_14591                  C(C#N)N=CNC=O       4.09677    1.091500    0.866430   5.1235   64.86 -0.2736 -0.0377  0.2359  1216.0787  0.095293 -394.817372 -394.809334 -394.808389 -394.850785  27.018 -1325.774032 -1332.283811 -1339.394743 -1239.116294
14591    gdb_14592                    C#CCN=COC=O       8.24468    0.857540    0.783600   3.7404   63.92 -0.2757 -0.0307  0.2450  1335.4549  0.092443 -398.577922 -398.569490 -398.568546 -398.611774  28.274 -1336.392112 -1342.655279 -1349.766839 -1250.370041
14592    gdb_14593                  C(C#N)N=COC=O       5.69753    0.903640    0.783680   1.9588   60.27 -0.3011 -0.0401  0.2609  1309.3023  0.082018 -414.681215 -414.673200 -414.672256 -414.714584  26.299 -1252.605228 -1258.240886 -1264.759450 -1172.657444
14593    gdb_14594                  C(C=O)N=CNC=O       5.67746    0.854000    0.781070   5.2082   65.39 -0.2455 -0.0339  0.2116  1371.5644  0.104811 -415.879687 -415.871116 -415.870172 -415.914390  28.203 -1376.805574 -1383.869443 -1391.573999 -1284.323925
14594    gdb_14595                  C(C=O)N=COC=O      12.05749    0.637910    0.633780   2.6514   62.23 -0.2623 -0.0415  0.2208  1629.2923  0.091881 -435.753486 -435.745022 -435.744077 -435.787922  27.311 -1309.884249 -1316.126709 -1323.237641 -1223.972620
14595    gdb_14596                    N=COCC#CC#C       5.35600    0.818340    0.726360   3.2844   77.48 -0.2588 -0.0370  0.2218  1454.2544  0.093120 -361.394156 -361.385654 -361.384709 -361.428363  28.976 -1357.753146 -1363.973015 -1371.083947 -1272.209864
14596    gdb_14597                    N=COCC#CC#N       5.45036    0.808500    0.721270   4.1476   70.29 -0.2883 -0.0644  0.2238  1433.3040  0.082846 -377.492001 -377.483881 -377.482936 -377.526087  26.756 -1270.547593 -1276.117990 -1282.635926 -1191.305756
14597    gdb_14598                    C#CC#CCCC=O      14.35383    0.590900    0.577090   1.8860   81.36 -0.2477 -0.0358  0.2118  1782.6575  0.103755 -345.359461 -345.350607 -345.349662 -345.393998  30.081 -1484.585893 -1491.474059 -1499.177987 -1392.872315
14598    gdb_14599                  C(CC#CC#N)C=O      14.49077    0.588400    0.574850   3.4660   74.14 -0.2725 -0.0528  0.2196  1751.7769  0.093582 -361.459116 -361.450648 -361.449703 -361.493546  27.800 -1398.516131 -1404.757335 -1411.868267 -1313.112783
14599    gdb_14600                    C#CC#CCNC=O       9.23973    0.683080    0.679190   3.2393   77.97 -0.2501 -0.0284  0.2217  1568.1846  0.093698 -361.428938 -361.420424 -361.419479 -361.463186  29.148 -1379.579164 -1385.791503 -1392.902435 -1294.061610
14600    gdb_14601                  C(C#CC#N)NC=O       8.36805    0.699120    0.690260   4.2518   70.60 -0.2762 -0.0554  0.2208  1513.3029  0.083509 -377.527818 -377.519716 -377.518772 -377.561815  26.877 -1293.023083 -1298.604775 -1305.123339 -1213.725398
14601    gdb_14602                    C#CC#CCOC=O       5.89060    0.779180    0.704680   3.7675   73.13 -0.2637 -0.0419  0.2218  1470.3476  0.080875 -381.296868 -381.288556 -381.287612 -381.331033  27.958 -1308.974989 -1314.425532 -1320.944096 -1230.142916
14602    gdb_14603                  C(C#CC#N)OC=O       6.29048    0.755120    0.690700   4.3423   66.13 -0.3012 -0.0699  0.2313  1465.7642  0.070601 -397.393960 -397.386031 -397.385086 -397.427993  25.755 -1221.296921 -1226.098620 -1232.023560 -1148.759391
14603    gdb_14604                    N=COCC#CC=O       6.12521    0.744930    0.681360   2.2065   67.73 -0.2788 -0.0752  0.2035  1527.5019  0.092925 -398.559596 -398.550873 -398.549929 -398.595031  27.811 -1324.892382 -1330.972944 -1338.084504 -1239.863658
14604    gdb_14605                  C(CC#CC=O)C=O      15.33229    0.558800    0.548380   1.9185   71.00 -0.2663 -0.0677  0.1986  1851.7680  0.103531 -382.524927 -382.515777 -382.514833 -382.561633  28.893 -1451.741444 -1458.443240 -1466.147796 -1361.132909
14605    gdb_14606                  C(C#CC=O)NC=O       8.89247    0.655390    0.652210   3.9073   68.05 -0.2696 -0.0700  0.1996  1612.2711  0.093528 -398.594376 -398.585643 -398.584698 -398.629899  27.954 -1346.717145 -1352.791432 -1359.902364 -1261.743641
14606    gdb_14607                  C(C#CC=O)OC=O       7.02195    0.702750    0.655820   1.9353   63.35 -0.2830 -0.0796  0.2034  1555.4578  0.080675 -418.461972 -418.453429 -418.452485 -418.497422  26.820 -1275.903382 -1281.208343 -1287.726907 -1197.621634
14607    gdb_14608                     N=COCCCC#C      12.96436    0.612500    0.591300   3.3450   73.94 -0.2633  0.0195  0.2827  1789.1568  0.139747 -363.824694 -363.815188 -363.814244 -363.860893  31.893 -1627.234376 -1636.378437 -1645.861981 -1516.199168
14608    gdb_14609                     N=COCCCC#N      13.31497    0.610190    0.589870   5.2614   68.93 -0.2739  0.0105  0.2844  1756.9249  0.129517 -379.932161 -379.923029 -379.922085 -379.968247  29.778 -1546.066714 -1554.556284 -1563.446831 -1441.337972
14609    gdb_14610                     C#CCCCCC=O      12.20361    0.572300    0.561790   2.1742   75.87 -0.2512 -0.0232  0.2281  1875.1727  0.150593 -347.785255 -347.775664 -347.774720 -347.820910  32.806 -1751.090220 -1761.070123 -1771.146663 -1633.336274
14610    gdb_14611                   C(CCC#N)CC=O      12.42791    0.570220    0.560290   2.4183   70.77 -0.2606 -0.0317  0.2289  1842.4689  0.140375 -363.893374 -363.884156 -363.883212 -363.928863  30.692 -1670.331694 -1679.656478 -1689.140021 -1558.850955
14611    gdb_14612                   C(CNCC#N)C=O      12.91478    0.597820    0.585410   2.3504   67.79 -0.2611 -0.0352  0.2259  1758.3510  0.128978 -379.925322 -379.916224 -379.915280 -379.960717  29.937 -1541.775180 -1550.286085 -1559.176632 -1436.612830
14612    gdb_14613                     C#CCOCCC=O      12.91081    0.622490    0.607850   2.5942   69.45 -0.2572 -0.0293  0.2280  1724.5201  0.126341 -383.695053 -383.685687 -383.684743 -383.730642  31.122 -1558.154420 -1566.497780 -1575.388327 -1453.473996
14613    gdb_14614                   C(COCC#N)C=O      13.04440    0.621430    0.607360   3.2247   64.40 -0.2671 -0.0391  0.2280  1691.9474  0.116055 -399.800008 -399.790995 -399.790051 -399.835502  29.080 -1475.410456 -1483.086146 -1491.383698 -1377.047793
14614    gdb_14615                   C(CNCC=O)C#N      14.72932    0.588300    0.575400   1.8046   67.48 -0.2588 -0.0373  0.2215  1779.1673  0.128944 -379.928944 -379.919820 -379.918876 -379.964292  30.062 -1544.048018 -1552.542607 -1561.433155 -1438.856174
14615    gdb_14616                     C#CCCOCC=O      15.65264    0.612510    0.596020   2.1806   68.52 -0.2602 -0.0314  0.2287  1745.3978  0.126145 -383.699986 -383.690519 -383.689575 -383.735769  31.313 -1561.249922 -1569.529903 -1578.420451 -1456.691235
14616    gdb_14617                   C(COCC=O)C#N      16.03178    0.610220    0.594400   1.3602   63.62 -0.2700 -0.0403  0.2297  1713.9566  0.115864 -399.806998 -399.797889 -399.796945 -399.842610  29.260 -1479.796744 -1487.412193 -1495.709745 -1381.508127
14617    gdb_14618                     C#CCCCNC=O       6.64531    0.699440    0.685830   3.4309   72.40 -0.2539  0.0274  0.2813  1602.2630  0.140606 -363.857400 -363.848120 -363.847175 -363.893052  31.922 -1647.757685 -1657.043564 -1666.526480 -1536.379230
14618    gdb_14619                   C(CC#N)CNC=O       6.03589    0.735800    0.708660   4.8479   67.10 -0.2632  0.0152  0.2784  1521.9498  0.130369 -379.965521 -379.956587 -379.955643 -380.001573  29.836 -1567.000415 -1575.614231 -1584.504778 -1462.250337
14619    gdb_14620                     C#CCCCOC=O       8.12351    0.657750    0.630120   3.7284   68.83 -0.2717  0.0047  0.2764  1672.2909  0.127744 -383.728271 -383.719166 -383.718222 -383.763577  30.763 -1578.999014 -1587.506154 -1596.396701 -1474.141005
14620    gdb_14621                   C(CC#N)COC=O       8.56069    0.650100    0.625330   4.0631   63.99 -0.2915 -0.0050  0.2864  1649.1418  0.117507 -399.835206 -399.826471 -399.825527 -399.870339  28.666 -1497.497518 -1505.347655 -1513.645207 -1398.908324
14621    gdb_14622                     N=COCCCC=O      13.37579    0.573380    0.564050   3.2521   69.36 -0.2590 -0.0290  0.2300  1858.1187  0.139637 -401.002396 -400.992913 -400.991969 -401.038852  30.694 -1602.068128 -1611.225994 -1620.709537 -1490.938166
14622    gdb_14623                     N=COCCNC=O       4.69805    1.079460    0.912970   4.9344   64.16 -0.2397  0.0021  0.2418  1205.0165  0.130902 -417.084928 -417.076533 -417.075589 -417.119114  28.887 -1505.253529 -1514.204945 -1523.095492 -1399.076496
14623    gdb_14624                     N=COCCOC=N       2.55507    1.630170    1.070590   2.7248   64.68 -0.2610  0.0183  0.2793  1078.5740  0.129270 -417.043500 -417.034601 -417.033657 -417.079173  29.469 -1479.257086 -1487.892237 -1496.782785 -1374.013159
14624    gdb_14625                     N=COCCOC=O       2.69356    1.485090    1.025360   4.1348   60.59 -0.2703  0.0001  0.2704  1097.7905  0.117094 -436.946384 -436.937732 -436.936788 -436.981570  28.444 -1430.586861 -1438.488454 -1446.786005 -1331.774901
14625    gdb_14626                   C(CCC=O)CC=O      12.22695    0.540320    0.536350   0.0024   71.24 -0.2525 -0.0305  0.2221  1942.2344  0.150425 -384.962582 -384.952966 -384.952022 -384.999032  31.610 -1725.688656 -1735.652243 -1745.728783 -1608.177555
14626    gdb_14627                   C(CC=O)CNC=O       6.00603    0.722060    0.685120   3.3544   67.30 -0.2511 -0.0238  0.2273  1570.4366  0.140546 -401.035247 -401.025960 -401.025016 -401.071313  30.767 -1622.682426 -1631.963284 -1641.446827 -1511.307736
14627    gdb_14628                   C(CC=O)COC=O       8.31682    0.615250    0.598590   2.8057   64.46 -0.2633 -0.0339  0.2294  1738.8714  0.127601 -420.905809 -420.896687 -420.895743 -420.941842  29.579 -1553.729854 -1562.225699 -1571.116246 -1449.072021
14628    gdb_14629                   C(COCC=O)C=O      15.06683    0.576130    0.567480   1.3036   63.98 -0.2611 -0.0352  0.2259  1814.1439  0.125943 -420.875698 -420.866202 -420.865258 -420.912230  30.167 -1534.834931 -1543.096087 -1551.986634 -1430.490224
14629    gdb_14630                   C(CNC=O)NC=O       5.80657    0.913660    0.825100   0.0005   63.16 -0.2510  0.0205  0.2715  1315.1750  0.130573 -417.108868 -417.099896 -417.098951 -417.144032  29.973 -1520.276094 -1528.865438 -1537.755358 -1414.712765
14630    gdb_14631                   C(COC=O)NC=O       3.54214    1.176970    1.040580   2.6408   59.17 -0.2673  0.0031  0.2704  1120.1430  0.117824 -436.980481 -436.971828 -436.970884 -437.015601  28.591 -1451.983035 -1459.884001 -1468.181552 -1353.129660
14631    gdb_14632                   C(COC=O)OC=O       2.82807    1.358860    0.980530   5.4954   56.45 -0.2891 -0.0031  0.2860  1120.8051  0.104722 -456.849119 -456.840547 -456.839603 -456.885625  27.463 -1381.823136 -1388.886377 -1396.590933 -1290.577053
14632    gdb_14633                    CC#CC#CC#CC      80.02236    0.499370    0.499370   0.0005  113.25 -0.2197 -0.0349  0.1848  2173.8255  0.104726 -308.219950 -308.210488 -308.209543 -308.255531  30.762 -1533.717337 -1540.224606 -1547.928534 -1442.914902
14633    gdb_14634                    CC#CC#CCC#C       9.56049    0.617160    0.583920   0.8066   90.12 -0.2327 -0.0076  0.2251  1839.5958  0.103928 -308.190269 -308.180959 -308.180015 -308.226737  31.228 -1515.092243 -1521.694892 -1529.399448 -1424.846408
14634    gdb_14635                    CC#CC#CCC#N      10.00945    0.613750    0.582470   4.3212   84.94 -0.2479 -0.0241  0.2238  1811.1505  0.093622 -324.296643 -324.287707 -324.286762 -324.332961  29.156 -1433.238714 -1439.186871 -1446.297803 -1349.276127
14635    gdb_14636                    CC#CC#CCC=O      12.55092    0.562360    0.545280   2.9417   86.63 -0.2361 -0.0355  0.2006  1942.0970  0.103671 -345.372524 -345.363171 -345.362227 -345.409257  30.171 -1492.783043 -1499.358082 -1507.062637 -1402.447474
14636    gdb_14637                    CC#CCC#CC#C       5.86810    0.692580    0.624240   1.1775   87.09 -0.2419 -0.0136  0.2284  1714.7069  0.103797 -308.188935 -308.179627 -308.178683 -308.224701  31.448 -1514.255146 -1520.859050 -1528.563606 -1423.568800
14637    gdb_14638                    CC#CCC#CC#N       5.84018    0.693960    0.625050   5.2812   79.87 -0.2681 -0.0412  0.2268  1678.8340  0.093646 -324.289287 -324.280381 -324.279436 -324.324940  29.139 -1428.622757 -1434.589740 -1441.700672 -1344.242877
14638    gdb_14639                    CC#CCC#CC=O       7.19463    0.633650    0.586570   4.0855   77.36 -0.2616 -0.0607  0.2009  1798.4375  0.103611 -345.355166 -345.345592 -345.344647 -345.392806  30.231 -1481.890741 -1488.327101 -1496.031029 -1392.124324
14639    gdb_14640                     CC#CCCC#CC      16.54761    0.541040    0.530790   0.0001   87.21 -0.2382  0.0521  0.2903  2087.8580  0.150560 -310.630031 -310.619391 -310.618446 -310.669575  34.290 -1790.361616 -1799.683889 -1809.759801 -1675.304075
14640    gdb_14641                     CC#CCCCC#C       7.68449    0.612350    0.575200   0.7376   83.64 -0.2433  0.0445  0.2878  1893.9960  0.150588 -310.618681 -310.608591 -310.607647 -310.655529  34.205 -1783.239388 -1792.906792 -1802.983332 -1666.490084
14641    gdb_14642                     CC#CCCCC#N       7.87342    0.610020    0.574180   4.1274   78.51 -0.2543  0.0263  0.2806  1861.9672  0.140430 -326.727184 -326.717487 -326.716543 -326.763714  32.056 -1702.721826 -1711.746661 -1721.230204 -1592.150348
14642    gdb_14643                     CC#CCNCC#N       4.27599    0.835880    0.726940   4.6336   74.13 -0.2516  0.0154  0.2670  1509.0758  0.129389 -342.759208 -342.749783 -342.748839 -342.795558  31.158 -1574.213003 -1582.519340 -1591.409887 -1469.905947
14643    gdb_14644                     CC#CCOCC#C       7.52851    0.669160    0.621690   1.2336   77.64 -0.2475  0.0183  0.2658  1749.9674  0.126233 -346.524375 -346.514528 -346.513584 -346.561082  32.489 -1587.728292 -1595.770447 -1604.660995 -1484.005447
14644    gdb_14645                     CC#CCOCC#N       7.56283    0.669720    0.622430   4.7561   72.60 -0.2600 -0.0021  0.2578  1715.9753  0.115957 -362.629996 -362.620516 -362.619571 -362.666514  30.430 -1505.402249 -1512.785520 -1521.082444 -1407.938178
14645    gdb_14646                     CC#CCCCC=O       8.45363    0.570900    0.548720   2.8171   78.95 -0.2462 -0.0225  0.2236  1966.2725  0.150509 -347.796269 -347.786155 -347.785211 -347.834599  32.961 -1758.001604 -1767.653320 -1777.729859 -1641.926244
14646    gdb_14647                     CC#CCCNC=O       6.67070    0.701770    0.671190   3.5805   74.96 -0.2428  0.0270  0.2698  1662.7952  0.140473 -363.868924 -363.859081 -363.858136 -363.907013  32.141 -1654.989099 -1663.921690 -1673.404606 -1545.139884
14647    gdb_14648                     CC#CCCOC=N      13.35494    0.584620    0.566030   3.6463   76.79 -0.2530  0.0206  0.2736  1908.4385  0.139690 -363.836865 -363.826829 -363.825885 -363.875912  32.012 -1634.871788 -1643.683269 -1653.166813 -1525.623726
14648    gdb_14649                     CC#CCCOC=O      12.07463    0.594730    0.590770   4.3665   71.86 -0.2591  0.0051  0.2642  1826.0280  0.127733 -383.740502 -383.730899 -383.729954 -383.777829  30.874 -1586.674077 -1594.868717 -1603.758637 -1483.084264
14649    gdb_14650                     CC#CCNCC=O       3.61765    0.888580    0.783230   3.1383   73.29 -0.2387 -0.0237  0.2150  1466.0934  0.139465 -363.831110 -363.821352 -363.820407 -363.868338  32.158 -1631.260474 -1640.246403 -1649.729319 -1520.870973
14650    gdb_14651                     CC#CCOCC=O       9.97035    0.605880    0.577360   3.2402   71.81 -0.2539 -0.0285  0.2253  1848.7244  0.125855 -383.705594 -383.695601 -383.694657 -383.743712  31.501 -1564.768993 -1572.718904 -1581.609452 -1461.675539
14651    gdb_14652                     CC#CCOC=NC      13.12810    0.599630    0.579970   2.8499   79.92 -0.2466  0.0204  0.2670  1917.6031  0.138557 -363.826904 -363.816736 -363.815792 -363.865319  32.605 -1628.621171 -1637.349821 -1646.833365 -1518.976523
14652    gdb_14653                     CN=COCCC#C      14.46194    0.626240    0.607040   2.3746   76.20 -0.2519  0.0214  0.2733  1788.9508  0.138923 -363.821770 -363.812126 -363.811182 -363.858036  32.373 -1625.399540 -1634.457005 -1643.940548 -1514.406375
14653    gdb_14654                     CN=COCCC#N      15.08505    0.623050    0.605100   2.5399   71.13 -0.2645  0.0097  0.2742  1758.5098  0.128611 -379.928578 -379.919294 -379.918350 -379.964438  30.341 -1543.818350 -1552.212537 -1561.103085 -1438.947790
14654    gdb_14655                     CN=COCCC=O      14.80780    0.585860    0.577540   2.5951   71.43 -0.2563 -0.0352  0.2211  1862.6791  0.138690 -400.997276 -400.987622 -400.986677 -401.033779  31.247 -1598.855281 -1607.905844 -1617.388760 -1487.754813
14655    gdb_14656                    CCC#CC#CC#C      19.60527    0.560280    0.548410   1.6607  106.17 -0.2310 -0.0452  0.1858  1948.0414  0.104834 -308.205763 -308.196919 -308.195975 -308.239458  30.886 -1524.814867 -1531.709936 -1539.414491 -1432.828950
14656    gdb_14657                    CCC#CC#CC#N      19.60217    0.558050    0.546280   6.4821   96.27 -0.2644 -0.0712  0.1932  1916.1851  0.094798 -324.304430 -324.296027 -324.295083 -324.337952  28.471 -1438.125126 -1444.407746 -1451.519306 -1352.408024
14657    gdb_14658                    C#CC#CC#CCO      25.41956    0.549050    0.539250   2.0963   98.18 -0.2347 -0.0551  0.1796  1903.8054  0.081251 -344.118376 -344.109747 -344.108803 -344.151860  29.452 -1333.645505 -1338.897756 -1345.416319 -1254.642122
14658    gdb_14659                  C(C#CC#CC#N)O      25.38693    0.546910    0.537170   6.6773   88.06 -0.2676 -0.0812  0.1864  1871.7070  0.071054 -360.216210 -360.207978 -360.207034 -360.249553  27.171 -1246.433049 -1251.045241 -1256.970808 -1173.718561
14659    gdb_14660                    CCC#CC#CC=O      16.72035    0.542710    0.529090   4.8589   91.64 -0.2566 -0.0796  0.1770  1999.5772  0.104726 -345.369532 -345.360448 -345.359503 -345.405215  29.617 -1490.905536 -1497.649375 -1505.353303 -1399.911083
14660    gdb_14661                  C(C#CC#CC=O)O      20.06296    0.532680    0.520590   4.6644   83.99 -0.2630 -0.0836  0.1795  1951.1433  0.080988 -381.282296 -381.273432 -381.272488 -381.317230  28.333 -1299.830928 -1304.935086 -1311.453649 -1221.481409
14661    gdb_14662                     CCC#CC#CCC      11.84941    0.539270    0.522460   0.0001   97.53 -0.2243  0.0004  0.2247  2162.8841  0.152067 -310.639513 -310.629692 -310.628747 -310.675309  33.581 -1796.311656 -1806.147860 -1816.223772 -1678.902212
14662    gdb_14663                     CCC#CC#CCO      13.34410    0.529090    0.513780   1.3482   90.02 -0.2278 -0.0136  0.2142  2114.2247  0.128317 -346.553095 -346.543426 -346.542481 -346.589053  32.287 -1605.750350 -1613.904202 -1622.794122 -1501.557501
14663    gdb_14664                   C(C#CC#CCO)O      15.30634    0.518900    0.505060   0.0006   82.22 -0.2314 -0.0260  0.2054  2065.9464  0.104522 -382.466352 -382.456787 -382.455843 -382.503770  31.015 -1414.985104 -1421.426484 -1429.131040 -1324.823356
14664    gdb_14665                     CC#CCC#CCO       5.61276    0.629060    0.588440   1.4290   78.09 -0.2424  0.0320  0.2744  1869.6309  0.127153 -346.538652 -346.528447 -346.527503 -346.577309  32.925 -1596.687238 -1604.504745 -1613.395292 -1494.188035
14665    gdb_14666                     CCC#CCC#CC       4.83959    0.656670    0.608350   0.2777   85.14 -0.2383  0.0493  0.2876  1890.1908  0.150873 -310.624232 -310.613833 -310.612889 -310.665028  34.150 -1786.722691 -1796.196194 -1806.272734 -1672.450792
14666    gdb_14667                     CCC#CCCC#C      13.49357    0.577790    0.561730   0.8385   84.60 -0.2462  0.0439  0.2901  1955.8434  0.151045 -310.618097 -310.608179 -310.607235 -310.656505  33.958 -1782.872923 -1792.648258 -1802.724798 -1667.102533
14667    gdb_14668                     CCC#CCCC#N      13.58699    0.576650    0.560820   4.3778   79.18 -0.2596  0.0255  0.2851  1920.9299  0.140837 -326.726183 -326.716654 -326.715710 -326.763418  31.840 -1702.093690 -1711.223946 -1720.707489 -1591.964605
14668    gdb_14669                     C#CCCC#CCO      10.84896    0.587540    0.576680   1.7110   77.23 -0.2470  0.0289  0.2759  1855.0896  0.127352 -346.532644 -346.522950 -346.522005 -346.569124  32.707 -1592.917164 -1601.055328 -1609.945248 -1489.051874
14669    gdb_14670                   C(CC#N)C#CCO      10.29045    0.593940    0.578010   4.9491   71.77 -0.2615  0.0150  0.2765  1809.9097  0.117115 -362.640483 -362.631158 -362.630214 -362.676852  30.612 -1511.982936 -1519.463470 -1527.761022 -1414.425366
14670    gdb_14671                     CCC#CCCC=O      11.67295    0.552500    0.541060   2.8598   79.25 -0.2450 -0.0257  0.2194  2013.2627  0.150915 -347.794746 -347.784858 -347.783914 -347.831637  32.787 -1757.045908 -1766.839441 -1776.915980 -1640.067563
14671    gdb_14672                     CCC#CCNC=O       6.12020    0.671350    0.648650   3.9436   75.81 -0.2459  0.0262  0.2721  1738.2070  0.140795 -363.865181 -363.855568 -363.854624 -363.902866  31.893 -1652.640333 -1661.717251 -1671.200794 -1542.537604
14672    gdb_14673                     CCC#CCOC=N       4.73151    0.759030    0.703920   3.8787   75.89 -0.2595  0.0200  0.2794  1626.7115  0.140241 -363.831390 -363.821809 -363.820865 -363.868821  31.736 -1631.436176 -1640.533174 -1650.016718 -1521.174060
14673    gdb_14674                     CCC#CCOC=O       4.24544    0.788510    0.702490   4.3571   71.23 -0.2666  0.0019  0.2685  1585.5426  0.128025 -383.734631 -383.725253 -383.724308 -383.771884  30.732 -1582.989971 -1591.325801 -1600.215721 -1479.353723
14674    gdb_14675                   C(CC#CCO)C=O       9.14339    0.560310    0.550290   1.4912   71.51 -0.2516 -0.0310  0.2206  1916.8423  0.127458 -383.711924 -383.702287 -383.701343 -383.749075  31.444 -1568.741125 -1576.914429 -1585.804977 -1465.040870
14675    gdb_14676                   C(C#CCO)NC=O       8.24069    0.636900    0.627710   3.6720   68.82 -0.2500  0.0215  0.2715  1713.6527  0.117109 -399.779718 -399.770335 -399.769391 -399.816323  30.632 -1462.678298 -1470.121810 -1478.419362 -1365.012798
14676    gdb_14677                     OCC#CCOC=N       4.28304    0.799550    0.708710   3.8478   68.65 -0.2620  0.0121  0.2741  1535.2967  0.116540 -399.745686 -399.736331 -399.735387 -399.781933  30.501 -1441.322912 -1448.783994 -1457.081546 -1343.432763
14677    gdb_14678                   C(C#CCOC=O)O       5.65655    0.705400    0.662370   4.5582   64.37 -0.2692 -0.0029  0.2662  1608.6636  0.104216 -419.648366 -419.639165 -419.638221 -419.684765  29.519 -1392.524675 -1399.193840 -1406.898396 -1301.467471
14678    gdb_14679                     CC#CCN=COC       3.24525    0.964590    0.754050   3.3416   76.05 -0.2415  0.0251  0.2666  1489.4688  0.139063 -363.828292 -363.818188 -363.817244 -363.865803  32.584 -1629.492153 -1638.260964 -1647.744508 -1519.280238
14679    gdb_14680                     CCN=COCC#C       3.91250    0.975480    0.847680   2.7315   73.85 -0.2471  0.0201  0.2672  1371.6590  0.139172 -363.815224 -363.805930 -363.804986 -363.850255  32.329 -1621.291866 -1630.568959 -1640.052502 -1509.523728
14680    gdb_14681                     CCN=COCC#N       4.07137    0.957370    0.840000   3.2750   69.26 -0.2623 -0.0011  0.2612  1357.9693  0.128740 -379.919557 -379.910609 -379.909664 -379.954452  30.367 -1538.157591 -1546.762622 -1555.652542 -1432.681486
14681    gdb_14682                     COC=NCCC#C      11.23179    0.632990    0.625450   3.1312   76.48 -0.2499  0.0157  0.2656  1755.4421  0.139080 -363.820534 -363.810911 -363.809967 -363.856198  32.379 -1624.623939 -1633.694581 -1643.178125 -1513.253014
14682    gdb_14683                     COC=NCCC#N      11.57745    0.629420    0.622150   5.4204   71.36 -0.2672  0.0024  0.2696  1727.1422  0.128863 -379.929291 -379.920038 -379.919094 -379.964780  30.276 -1544.265764 -1552.679404 -1561.569952 -1439.162399
14683    gdb_14684                     CCN=COCC=O       8.44067    0.673650    0.640860   2.9406   70.31 -0.2566 -0.0386  0.2180  1702.4255  0.138473 -400.994617 -400.985098 -400.984154 -401.031086  31.477 -1597.186735 -1606.322011 -1615.805555 -1486.064931
14684    gdb_14685                     COC=NCCC=O       9.10266    0.616100    0.601320   3.6682   71.77 -0.2451 -0.0213  0.2239  1798.1295  0.138843 -400.997497 -400.987821 -400.986877 -401.034272  31.207 -1598.993961 -1608.030718 -1617.514262 -1488.064175
14685    gdb_14686                     CC#CC#CCCO      16.21454    0.518180    0.506890   1.5595   88.79 -0.2276 -0.0013  0.2263  2119.2297  0.128051 -346.560725 -346.550838 -346.549893 -346.598949  32.439 -1610.538244 -1618.555299 -1627.445219 -1507.767330
14686    gdb_14687                     CCCC#CC#CC      14.83109    0.521140    0.509800   0.2338   97.08 -0.2248  0.0022  0.2270  2197.4450  0.151412 -310.640716 -310.630604 -310.629660 -310.678672  33.800 -1797.066549 -1806.720148 -1816.796687 -1681.012525
14687    gdb_14688                     CC#CC#CCOC      18.01944    0.531480    0.521320   0.9047   90.42 -0.2298 -0.0125  0.2173  2107.7913  0.127375 -346.546664 -346.536793 -346.535849 -346.584288  31.999 -1601.714840 -1609.741935 -1618.632483 -1498.567421
14688    gdb_14689                     CCCC#CCC#C       9.87057    0.598890    0.573740   0.8840   83.09 -0.2462  0.0411  0.2873  1929.4683  0.150838 -310.613091 -310.603193 -310.602248 -310.650228  34.043 -1779.731613 -1789.519499 -1799.595411 -1663.163659
14689    gdb_14690                     CCCC#CCC#N       6.41357    0.642510    0.611240   4.1020   77.84 -0.2665  0.0220  0.2885  1813.3243  0.140616 -326.720699 -326.711211 -326.710267 -326.757780  31.920 -1698.652430 -1707.808414 -1717.291958 -1588.426709
14690    gdb_14691                     COCC#CCC#C       8.20767    0.633660    0.614490   1.0989   76.37 -0.2501  0.0303  0.2804  1795.6702  0.126867 -346.519817 -346.510201 -346.509257 -346.556190  32.226 -1584.868106 -1593.055216 -1601.945763 -1480.935673
14691    gdb_14692                     COCC#CCC#N       8.54623    0.630500    0.613040   3.9868   71.39 -0.2643  0.0113  0.2756  1765.6247  0.116639 -362.626673 -362.617442 -362.616498 -362.662709  30.134 -1503.317036 -1510.856557 -1519.154108 -1405.550507
14692    gdb_14693                     C#CCC#CCCO       5.17242    0.701290    0.624710   0.9317   74.62 -0.2494  0.0384  0.2878  1705.5975  0.127428 -346.533394 -346.523718 -346.522774 -346.570835  32.753 -1593.387796 -1601.537255 -1610.427802 -1490.125542
14693    gdb_14694                   C(CO)C#CCC#N       5.30403    0.699960    0.625550   2.5411   69.89 -0.2698  0.0173  0.2872  1673.6619  0.117177 -362.640763 -362.631478 -362.630534 -362.677499  30.646 -1512.158638 -1519.664273 -1527.961825 -1414.831365
14694    gdb_14695                     CCCC#CCC=O       7.92347    0.575000    0.564710   2.7997   78.90 -0.2449 -0.0262  0.2186  1969.7241  0.150637 -347.795322 -347.785392 -347.784448 -347.834172  32.918 -1757.407353 -1767.174531 -1777.251070 -1641.658298
14695    gdb_14696                     COCC#CCC=O      10.01481    0.579610    0.573210   2.7086   72.50 -0.2492 -0.0300  0.2192  1892.8084  0.126643 -383.701963 -383.692311 -383.691367 -383.738916  31.136 -1562.490507 -1570.654399 -1579.544947 -1458.666006
14696    gdb_14697                   C(CO)C#CCC=O       6.94266    0.598240    0.570870   1.8573   71.14 -0.2479 -0.0284  0.2195  1853.8259  0.127197 -383.715497 -383.705789 -383.704845 -383.753033  31.654 -1570.983214 -1579.111966 -1588.002513 -1467.524550
14697    gdb_14698                      CCCC#CCCC      12.15676    0.516320    0.504520   0.0000   89.46 -0.2381  0.0615  0.2997  2290.2820  0.198334 -313.062302 -313.051639 -313.050695 -313.100308  36.574 -2060.930319 -2073.792371 -2086.240894 -1918.165746
14698    gdb_14699                      CCCC#CCCO      12.92833    0.513650    0.501680   1.3670   81.67 -0.2414  0.0589  0.3003  2208.3182  0.174912 -348.982660 -348.972201 -348.971257 -349.020604  35.297 -1874.621014 -1885.833345 -1897.095876 -1744.932474
14699    gdb_14700                      CCCC#CCOC       9.26714    0.549540    0.540060   0.9173   82.85 -0.2412  0.0425  0.2836  2129.0773  0.174316 -348.969571 -348.959159 -348.958215 -349.007348  34.792 -1866.407549 -1877.649373 -1888.911904 -1736.614215
14700    gdb_14701                      COCC#CCCO       9.15940    0.553920    0.539540   1.6507   75.09 -0.2452  0.0397  0.2849  2036.3141  0.150901 -384.889818 -384.879622 -384.878677 -384.927258  33.515 -1680.028591 -1689.628223 -1699.704135 -1563.138724
14701    gdb_14702                      COCC#CCOC      10.95223    0.556430    0.551400   1.1335   76.48 -0.2508  0.0337  0.2845  2046.2080  0.150337 -384.876342 -384.866210 -384.865266 -384.913103  33.002 -1671.572279 -1681.212073 -1691.288612 -1554.256334
14702    gdb_14703                    C(CO)C#CCCO      13.81155    0.510720    0.498620   0.0006   73.93 -0.2447  0.0561  0.3008  2127.1143  0.151482 -384.902995 -384.892738 -384.891794 -384.940988  34.019 -1688.297277 -1697.858631 -1707.935171 -1571.754423
14703    gdb_14704                     CCOC=NCC#C       3.88288    0.986210    0.846500   2.7477   73.69 -0.2474  0.0242  0.2716  1369.1548  0.139204 -363.822023 -363.812689 -363.811745 -363.856992  32.361 -1625.558299 -1634.810292 -1644.293836 -1513.751256
14704    gdb_14705                     CCOC=NCC#N       3.97952    0.990710    0.853280   2.1769   69.13 -0.2662  0.0059  0.2721  1336.7854  0.128963 -379.930248 -379.921271 -379.920326 -379.965074  30.286 -1544.866290 -1553.453123 -1562.343043 -1439.346886
14705    gdb_14706                     CCCN=CNC=O       5.04066    0.803750    0.702200   1.8162   75.80 -0.2489 -0.0169  0.2320  1583.0388  0.153063 -381.155422 -381.146241 -381.145297 -381.190007  31.726 -1685.822381 -1696.058308 -1706.134848 -1566.780786
14706    gdb_14707                     CCCN=COC=O      10.90261    0.689330    0.658380   4.3592   69.60 -0.2623 -0.0238  0.2386  1660.5526  0.139863 -401.022647 -401.013410 -401.012466 -401.057494  30.978 -1614.775812 -1624.088046 -1633.571589 -1502.636189
14707    gdb_14708                     CCOC=NCC=O      10.11198    0.617880    0.614790   4.2606   71.44 -0.2408 -0.0204  0.2204  1800.4974  0.138585 -401.002150 -400.992554 -400.991610 -401.039057  31.372 -1601.913760 -1611.000718 -1620.484262 -1491.066806
14708    gdb_14709                   C(CO)N=CNC=O       5.26762    0.813460    0.780410   2.8463   69.41 -0.2570 -0.0292  0.2278  1443.9003  0.129906 -417.080575 -417.071799 -417.070855 -417.115213  30.089 -1502.521982 -1511.234317 -1520.124865 -1396.628584
14709    gdb_14710                   C(CO)N=COC=O       5.38053    0.836620    0.810170   2.9896   62.65 -0.2736 -0.0353  0.2383  1383.0747  0.116685 -436.947596 -436.938786 -436.937842 -436.982412  29.348 -1431.347401 -1439.149848 -1447.447400 -1332.303263
14710    gdb_14711                      CCCN=COCC       7.40150    0.658340    0.616120   2.8178   80.62 -0.2402  0.0297  0.2699  1881.3930  0.186361 -366.265302 -366.254970 -366.254026 -366.302152  35.125 -1903.034622 -1915.214571 -1927.070099 -1765.665999
14711    gdb_14712                      CCOC=NCCO       7.13905    0.673380    0.639720   4.6471   74.59 -0.2453  0.0128  0.2581  1772.5990  0.163549 -402.193193 -402.183457 -402.182513 -402.229400  33.127 -1721.452342 -1732.228554 -1742.898090 -1596.795169
14712    gdb_14713                     CCCCC#CC#C       9.70070    0.579650    0.554450   1.4338   91.21 -0.2394 -0.0078  0.2315  1968.0764  0.151197 -310.627892 -310.618257 -310.617312 -310.662894  33.932 -1789.019374 -1798.972294 -1809.048206 -1671.111688
14713    gdb_14714                     CCCCC#CC#N       9.74423    0.577900    0.552980   5.5765   83.96 -0.2818 -0.0355  0.2463  1934.4015  0.141131 -326.729055 -326.719834 -326.718890 -326.763909  31.564 -1703.895895 -1713.219424 -1722.702968 -1592.272712
14714    gdb_14715                     CCOCC#CC#C      10.04727    0.621750    0.592030   1.5472   84.58 -0.2437 -0.0222  0.2216  1828.0324  0.127120 -346.538665 -346.529315 -346.528371 -346.573424  32.165 -1596.695395 -1605.049423 -1613.939970 -1491.750163
14715    gdb_14716                     CCOCC#CC#N       9.96934    0.620990    0.591070   5.6470   77.10 -0.2774 -0.0501  0.2273  1793.5582  0.116946 -362.638332 -362.629363 -362.628419 -362.672991  29.896 -1510.633164 -1518.337092 -1526.634643 -1412.002554
14716    gdb_14717                     COCCC#CC#C      11.64695    0.595110    0.572270   1.3295   83.98 -0.2430 -0.0124  0.2306  1861.7694  0.127638 -346.540212 -346.530894 -346.529950 -346.574847  32.000 -1597.666152 -1606.040260 -1614.930807 -1492.643108
14717    gdb_14718                     COCCC#CC#N      11.78600    0.592560    0.570250   5.0275   76.82 -0.2758 -0.0404  0.2353  1829.9087  0.117475 -362.640817 -362.631884 -362.630940 -362.675337  29.714 -1512.192524 -1519.919042 -1528.216593 -1413.474690
14718    gdb_14719                     C#CC#CCCCO      10.43810    0.576020    0.551500   2.3039   83.54 -0.2407 -0.0090  0.2316  1899.8053  0.127766 -346.546940 -346.537516 -346.536572 -346.581748  32.647 -1601.888032 -1610.195624 -1619.086172 -1496.973548
14719    gdb_14720                   C(CC#CC#N)CO      10.49540    0.574220    0.550000   6.3474   76.34 -0.2810 -0.0368  0.2442  1866.1608  0.117652 -362.647848 -362.638824 -362.637879 -362.682543  30.304 -1516.604539 -1524.273954 -1532.570878 -1417.996520
14720    gdb_14721                     CCCCC#CC=O      11.14085    0.544100    0.525470   4.1844   81.07 -0.2621 -0.0566  0.2054  2051.1039  0.151061 -347.794036 -347.784139 -347.783194 -347.831054  32.645 -1756.600376 -1766.388262 -1776.464174 -1639.701725
14721    gdb_14722                     CCOCC#CC=O      11.22620    0.585900    0.562720   3.9672   74.71 -0.2676 -0.0619  0.2058  1898.4616  0.126977 -383.705202 -383.695644 -383.694700 -383.741101  30.962 -1564.523009 -1572.745887 -1581.636434 -1460.037113
14722    gdb_14723                     COCCC#CC=O      13.18867    0.559960    0.542620   4.1806   74.20 -0.2654 -0.0601  0.2053  1938.5859  0.127375 -383.706237 -383.696639 -383.695695 -383.742582  30.826 -1565.172481 -1573.370258 -1582.260806 -1460.966454
14723    gdb_14724                   C(CC#CC=O)CO      11.96283    0.540860    0.522480   4.5045   73.59 -0.2631 -0.0579  0.2052  1978.9256  0.127598 -383.713112 -383.703426 -383.702482 -383.749737  31.390 -1569.486605 -1577.629162 -1586.519710 -1465.456281
14724    gdb_14725                      CCC#CCCCO       7.59700    0.544830    0.534180   1.2814   81.48 -0.2404  0.0618  0.3022  2108.6514  0.174898 -348.981307 -348.970842 -348.969898 -349.019478  35.302 -1873.771994 -1884.980560 -1896.243092 -1744.225899
14725    gdb_14726                      CCC#CCCOC      10.63352    0.551250    0.533630   1.0912   82.22 -0.2423  0.0573  0.2995  2112.5371  0.174723 -348.974837 -348.964467 -348.963523 -349.011886  34.727 -1869.712011 -1880.980190 -1892.242722 -1739.461851
14726    gdb_14727                      CCCCC#CCC       7.28317    0.547660    0.536910   0.1480   88.92 -0.2384  0.0634  0.3018  2182.2007  0.198381 -313.061893 -313.051241 -313.050297 -313.100164  36.547 -2060.673668 -2073.542622 -2085.991146 -1918.075385
14727    gdb_14728                      CCCCC#CCO       7.15137    0.548340    0.532060   1.2291   81.85 -0.2402  0.0381  0.2782  2114.5684  0.174667 -348.976625 -348.966159 -348.965214 -349.014362  35.315 -1870.833997 -1882.041936 -1893.303840 -1741.015563
14728    gdb_14729                      CCC#CCOCC       6.73307    0.600370    0.579820   0.7711   82.70 -0.2411  0.0436  0.2847  2008.5746  0.174242 -348.974493 -348.964116 -348.963171 -349.011578  34.888 -1869.496148 -1880.759935 -1892.021839 -1739.268578
14729    gdb_14730                      CCOCC#CCO       7.70307    0.581300    0.565580   1.2644   75.67 -0.2495  0.0317  0.2811  1975.7683  0.150496 -384.888945 -384.878752 -384.877808 -384.925815  33.648 -1679.480775 -1689.082291 -1699.158830 -1562.233229
14730    gdb_14731                      COCCC#CCO       7.63383    0.571440    0.551650   1.7066   74.94 -0.2457  0.0347  0.2804  1988.4212  0.150931 -384.889563 -384.879351 -384.878407 -384.927048  33.508 -1679.868576 -1689.458168 -1699.534708 -1563.006947
14731    gdb_14732                    C(CC#CCO)CO       8.13556    0.536120    0.524740   1.3163   74.41 -0.2421  0.0368  0.2789  2058.7621  0.151172 -384.895968 -384.885682 -384.884737 -384.933565  34.074 -1683.887771 -1693.430928 -1703.506840 -1567.096423
14732    gdb_14733                      CCCCN=COC       4.88816    0.701130    0.625050   2.8557   79.74 -0.2416  0.0281  0.2697  1824.0391  0.186508 -366.259753 -366.249386 -366.248441 -366.296249  35.050 -1899.552574 -1911.710561 -1923.565461 -1761.961813
14733    gdb_14734                      CCCOC=NCC       4.74716    0.757010    0.696750   2.9121   79.98 -0.2413  0.0327  0.2740  1710.4440  0.186649 -366.265207 -366.255130 -366.254186 -366.301282  34.960 -1902.975008 -1915.314973 -1927.170500 -1765.120066
14734    gdb_14735                      CCN=COCCO       3.89650    0.972340    0.886770   1.6472   72.31 -0.2449  0.0280  0.2729  1377.2647  0.163776 -402.187147 -402.177619 -402.176675 -402.222505  33.244 -1717.658423 -1728.565157 -1739.234692 -1592.468495
14735    gdb_14736                      COC=NCCCO       5.01987    0.700780    0.624500   2.0630   72.65 -0.2450  0.0269  0.2719  1753.1620  0.163062 -402.179567 -402.169396 -402.168452 -402.215963  33.788 -1712.901905 -1723.405150 -1734.074686 -1588.363331
14736    gdb_14737                      COCCN=COC      10.48312    0.612710    0.606170   2.3361   74.39 -0.2381  0.0192  0.2572  1858.3110  0.162632 -402.174007 -402.163788 -402.162844 -402.211151  33.232 -1709.412955 -1719.886080 -1730.555615 -1585.343758
14737    gdb_14738                      CC#CCCCCO      10.51924    0.524220    0.507170   1.4761   81.17 -0.2407  0.0615  0.3022  2149.8134  0.174403 -348.982536 -348.971821 -348.970876 -349.020695  35.507 -1874.543203 -1885.594892 -1896.856796 -1744.989577
14738    gdb_14739                      CC#CCOCCO       5.28861    0.709600    0.648310   2.3019   74.52 -0.2498  0.0336  0.2834  1730.8165  0.151007 -384.897967 -384.887908 -384.886964 -384.935300  33.302 -1685.142162 -1694.827763 -1704.904302 -1568.185152
14739    gdb_14740                      CCCCCC#CC       9.95526    0.527400    0.510320   0.1804   88.67 -0.2392  0.0651  0.3043  2226.9078  0.197848 -313.062573 -313.051695 -313.050751 -313.100380  36.759 -2061.100374 -2073.827511 -2086.276035 -1918.210927
14740    gdb_14741                      CCCOCC#CC       9.90417    0.575950    0.553680   0.7022   82.32 -0.2410  0.0430  0.2841  2052.5027  0.173700 -348.975027 -348.964346 -348.963402 -349.013069  35.112 -1869.831238 -1880.904262 -1892.166793 -1740.204194
14741    gdb_14742                      CCOCCC#CC      11.56265    0.562820    0.545830   1.0567   82.00 -0.2428  0.0622  0.3050  2065.1769  0.174018 -348.980945 -348.970310 -348.969366 -349.019427  35.039 -1873.544836 -1884.646725 -1895.909257 -1744.193896
14742    gdb_14743                      CC#CCCCOC      10.59022    0.546890    0.528590   0.8717   81.95 -0.2412  0.0631  0.3044  2108.6408  0.174012 -348.974840 -348.964143 -348.963199 -349.013086  35.006 -1869.713894 -1880.776877 -1892.039409 -1740.214861
14743    gdb_14744                      CCCCOC=NC      13.88217    0.556530    0.544100   2.9309   81.44 -0.2447  0.0282  0.2729  2093.1177  0.186275 -366.266035 -366.255621 -366.254677 -366.303007  34.993 -1903.494586 -1915.623080 -1927.478607 -1766.202519
14744    gdb_14745                      CN=COCCCO      14.97429    0.553210    0.540690   4.1507   74.06 -0.2466  0.0263  0.2728  2017.9244  0.162748 -402.184741 -402.174509 -402.173565 -402.221753  33.736 -1716.148636 -1726.613604 -1737.283139 -1591.996608
14745    gdb_14746                      CN=COCCOC       3.14100    1.088670    0.856030   3.2845   73.20 -0.2405  0.0365  0.2770  1382.3492  0.162825 -402.179027 -402.169213 -402.168269 -402.214770  33.023 -1712.563050 -1723.290316 -1733.959852 -1587.614713
14746    gdb_14747                      CCCCCCC#C      10.55396    0.545530    0.528840   0.8770   85.67 -0.2573  0.0592  0.3165  2105.7887  0.198067 -313.051537 -313.041211 -313.040266 -313.087405  36.587 -2054.175184 -2067.248707 -2079.696603 -1910.068998
14747    gdb_14748                      CCCCCCC#N      10.78582    0.543370    0.527390   4.2679   80.61 -0.3120  0.0382  0.3502  2071.9749  0.187946 -329.160617 -329.150680 -329.149736 -329.196280  34.431 -1974.019695 -1986.448138 -1998.303666 -1836.162243
14748    gdb_14749                      CCCCNCC#N      10.63344    0.572270    0.552980   4.3653   77.63 -0.2464  0.0237  0.2701  1975.5751  0.176548 -345.193122 -345.183305 -345.182360 -345.228722  33.670 -1845.812703 -1857.427268 -1868.689172 -1714.293092
14749    gdb_14750                      CCCCOCC#C      10.24112    0.598050    0.575130   1.2983   79.27 -0.2541  0.0349  0.2889  1934.4233  0.173861 -348.962821 -348.952704 -348.951760 -348.998729  34.895 -1862.171863 -1873.598802 -1884.861333 -1731.205715
14750    gdb_14751                      CCCCOCC#N      10.32543    0.597000    0.574450   4.6937   74.24 -0.2812  0.0116  0.2928  1901.0009  0.163616 -365.068972 -365.059219 -365.058275 -365.104743  32.830 -1780.178400 -1790.944571 -1801.614107 -1655.503656
14751    gdb_14752                      CCCOCCC#C      12.58178    0.591350    0.574900   1.0616   79.00 -0.2560  0.0556  0.3116  1933.9440  0.174069 -348.969622 -348.959488 -348.958544 -349.005543  34.918 -1866.439552 -1877.855823 -1889.118355 -1735.481561
14752    gdb_14753                      CCCOCCC#N      12.90630    0.588890    0.573240   4.0338   74.05 -0.2717  0.0337  0.3054  1901.7919  0.163833 -365.077773 -365.068003 -365.067059 -365.113531  32.837 -1785.701106 -1796.456611 -1807.126146 -1661.018206
14753    gdb_14754                      CCOCCCC#C      10.36537    0.592980    0.570850   1.4146   79.18 -0.2532  0.0573  0.3105  1936.5397  0.173996 -348.969033 -348.958903 -348.957959 -349.004963  34.949 -1866.069949 -1877.488730 -1888.751262 -1735.117606
14754    gdb_14755                      CCOCCCC#N      10.58583    0.590760    0.569460   4.7361   74.17 -0.2650  0.0361  0.3011  1903.3276  0.163838 -365.077594 -365.067850 -365.066906 -365.113334  32.803 -1785.588782 -1796.360602 -1807.030137 -1660.894586
14755    gdb_14756                      COCCCCC#C      11.93021    0.563630    0.547350   1.0340   78.96 -0.2538  0.0558  0.3096  1990.1095  0.174231 -348.964278 -348.954154 -348.953210 -349.000126  34.821 -1863.086144 -1874.508690 -1885.771222 -1732.082345
14756    gdb_14757                      COCCCCC#N      12.23667    0.561300    0.545790   3.8286   73.90 -0.2622  0.0347  0.2969  1956.7808  0.164096 -365.073046 -365.063310 -365.062366 -365.108689  32.675 -1782.734871 -1793.511711 -1804.181246 -1657.979807
14757    gdb_14758                      COCCNCC#N       4.88181    0.782980    0.700230   4.8273   70.69 -0.2448  0.0262  0.2710  1577.0161  0.153057 -381.107862 -381.098474 -381.097530 -381.143123  31.694 -1655.978053 -1666.084086 -1676.160625 -1537.360654
14758    gdb_14759                      COCCOCC#C       3.54131    1.048570    0.964560   1.3764   70.39 -0.2452  0.0295  0.2747  1270.6026  0.150620 -384.874689 -384.865080 -384.864136 -384.910346  32.930 -1670.535007 -1680.502987 -1690.579527 -1552.526292
14759    gdb_14760                      COCCOCC#N       2.34039    1.946380    1.187860   3.1599   64.96 -0.2642  0.0189  0.2831  1021.3890  0.140473 -400.982207 -400.973123 -400.972179 -401.016560  30.885 -1589.399348 -1598.807591 -1608.291134 -1476.949736
14760    gdb_14761                      C#CCCCCCO      11.18004    0.542570    0.525850   1.8487   78.30 -0.2585  0.0580  0.3166  2030.5733  0.174626 -348.971421 -348.961295 -348.960351 -349.007181  35.314 -1867.568440 -1878.989732 -1890.252263 -1736.509421
14761    gdb_14762                    C(CCC#N)CCO      11.44222    0.540330    0.524320   5.0724   73.27 -0.2720  0.0369  0.3089  1996.9681  0.164491 -365.080302 -365.070571 -365.069626 -365.115840  33.156 -1787.288077 -1798.068054 -1808.736962 -1662.467124
14762    gdb_14763                    C(CNCC#N)CO      11.25124    0.569390    0.550010   5.2593   70.29 -0.2483  0.0223  0.2706  1901.8804  0.153051 -381.112354 -381.102719 -381.101775 -381.147894  32.411 -1658.796824 -1668.747861 -1678.824401 -1540.354500
14763    gdb_14764                      C#CCOCCCO      10.79508    0.595320    0.572270   2.5929   71.94 -0.2555  0.0333  0.2888  1861.8274  0.150355 -384.881781 -384.871840 -384.870896 -384.917654  33.637 -1674.985301 -1684.744948 -1694.821488 -1557.112128
14764    gdb_14765                    C(CO)COCC#N      10.89637    0.594180    0.571510   5.7499   66.93 -0.2748  0.0098  0.2846  1828.6759  0.140089 -400.987670 -400.978092 -400.977148 -401.023408  31.575 -1592.827430 -1601.925683 -1611.409227 -1481.246917
14765    gdb_14766                      C#CCCOCCO       8.05623    0.684000    0.655090   1.6570   71.42 -0.2644  0.0493  0.3137  1667.6737  0.151293 -384.892060 -384.882507 -384.881563 -384.927433  33.131 -1681.435466 -1691.438587 -1701.515126 -1563.248538
14766    gdb_14767                    C(COCCO)C#N       8.12955    0.680500    0.651900   2.5829   66.49 -0.2742  0.0272  0.3014  1639.3467  0.140966 -400.999494 -400.990275 -400.989331 -401.034744  31.123 -1600.247096 -1609.570625 -1619.054169 -1488.360359
14767    gdb_14768                      CCCCCCC=O      10.72399    0.514110    0.505970   2.8835   80.95 -0.2474 -0.0184  0.2290  2182.5671  0.197932 -350.229169 -350.218814 -350.217870 -350.265851  35.370 -2028.965010 -2042.019708 -2054.468231 -1885.113592
14768    gdb_14769                      CCCCCNC=O       6.58029    0.620160    0.600810   3.7027   77.45 -0.2488  0.0346  0.2834  1891.7195  0.187945 -366.301622 -366.291563 -366.290618 -366.338387  34.476 -1925.825749 -1938.177008 -1950.031908 -1788.403788
14769    gdb_14770                      CCCCCOC=O       9.41640    0.567730    0.557800   4.2598   74.04 -0.2763  0.0102  0.2865  1980.8801  0.175171 -386.173369 -386.163493 -386.162549 -386.209771  33.318 -1857.616775 -1869.194316 -1880.456848 -1726.704593
14770    gdb_14771                      CCCCOCC=O      12.61736    0.551110    0.536850   3.0254   73.76 -0.2557 -0.0265  0.2292  2036.4257  0.173498 -386.143987 -386.133751 -386.132806 -386.180757  33.915 -1839.179306 -1850.530944 -1861.792848 -1708.498047
14771    gdb_14772                      CCCOCCC=O      12.58067    0.555770    0.547620   2.9589   74.36 -0.2531 -0.0248  0.2283  2010.4920  0.173842 -386.145799 -386.135627 -386.134683 -386.182537  33.755 -1840.316352 -1851.708150 -1862.970682 -1709.615013
14772    gdb_14773                      CCOCCCC=O      10.88247    0.555320    0.543840   3.0826   74.54 -0.2512 -0.0210  0.2302  2012.1207  0.173842 -386.147051 -386.136899 -386.135955 -386.183757  33.738 -1841.101993 -1852.506342 -1863.768873 -1710.380574
14773    gdb_14774                      CCOCCNC=O       6.12373    0.759170    0.710630   4.0731   71.13 -0.2477  0.0353  0.2830  1593.7340  0.164230 -402.222052 -402.212415 -402.211471 -402.258204  32.573 -1739.561625 -1750.399960 -1761.069496 -1614.869939
14774    gdb_14775                      CCOCCOC=N       2.96077    1.149860    0.877730   3.8005   71.04 -0.2534  0.0334  0.2868  1334.4182  0.163657 -402.188182 -402.178607 -402.177663 -402.223889  32.531 -1718.307895 -1729.185136 -1739.854671 -1593.336967
14775    gdb_14776                      CCOCCOC=O       2.95857    1.163280    0.883860   4.5218   66.48 -0.2694  0.0155  0.2849  1305.0383  0.151419 -422.092162 -422.082772 -422.081828 -422.127683  31.537 -1670.325419 -1680.430196 -1690.506736 -1551.975339
14776    gdb_14777                      COCCCCC=O      12.03944    0.530290    0.522750   2.8733   74.23 -0.2500 -0.0210  0.2290  2064.9937  0.174109 -386.141684 -386.131544 -386.130599 -386.178299  33.602 -1837.734153 -1849.146031 -1860.407935 -1706.955629
14777    gdb_14778                      COCCCNC=O       7.31079    0.635710    0.616340   3.3912   70.92 -0.2515  0.0323  0.2838  1797.0223  0.164146 -402.213643 -402.203812 -402.202868 -402.250212  32.697 -1734.284901 -1745.001500 -1755.671036 -1609.854887
14778    gdb_14779                      COCCCOC=N      15.31354    0.558960    0.546670   4.3399   72.51 -0.2586  0.0219  0.2805  1983.0659  0.163279 -402.181014 -402.170958 -402.170013 -402.218130  32.681 -1713.809910 -1724.385319 -1735.054227 -1589.723143
14779    gdb_14780                      COCCCOC=O      10.10633    0.589700    0.578340   4.8037   67.47 -0.2656  0.0077  0.2733  1866.9837  0.151252 -422.084671 -422.074998 -422.074054 -422.121015  31.570 -1665.624749 -1675.551941 -1685.628481 -1547.791109
14780    gdb_14781                      COCCOCC=O      14.46446    0.569690    0.555770   2.8094   67.01 -0.2584 -0.0290  0.2294  1921.2668  0.149635 -422.054878 -422.044812 -422.043868 -422.091714  32.195 -1646.929373 -1656.609955 -1666.686494 -1529.404468
14781    gdb_14782                    C(CCC=O)CCO      11.40800    0.510470    0.502250   3.3635   73.59 -0.2486 -0.0195  0.2291  2106.6840  0.174488 -386.149020 -386.138865 -386.137921 -386.185571  34.104 -1842.337559 -1853.740025 -1865.002556 -1711.518875
14782    gdb_14783                    C(CCO)CNC=O       6.54052    0.628860    0.608010   4.0978   70.01 -0.2497  0.0327  0.2824  1792.2907  0.164470 -402.221463 -402.211581 -402.210637 -402.258393  33.237 -1739.192022 -1749.876617 -1760.546153 -1614.988538
14783    gdb_14784                      OCCCCOC=N      14.71820    0.536590    0.524480   2.5249   71.80 -0.2597  0.0233  0.2831  2023.0835  0.163712 -402.189518 -402.179458 -402.178514 -402.226475  33.182 -1719.146247 -1729.719146 -1740.388681 -1594.959706
14784    gdb_14785                    C(CCOC=O)CO       9.99249    0.563490    0.553820   3.8475   66.77 -0.2745  0.0088  0.2833  1906.7398  0.151657 -422.093245 -422.083557 -422.082613 -422.129516  32.069 -1671.005011 -1680.922791 -1690.999331 -1553.125563
14785    gdb_14786                    C(CO)COCC=O      13.48726    0.547930    0.533560   3.7210   66.49 -0.2569 -0.0275  0.2294  1961.6690  0.150000 -422.062933 -422.052885 -422.051941 -422.099638  32.646 -1651.983958 -1661.675835 -1671.752374 -1534.376849
14786    gdb_14787                    C(COCCO)C=O       7.81918    0.644500    0.620550   1.5179   66.81 -0.2594 -0.0310  0.2284  1733.3413  0.151052 -422.068015 -422.058418 -422.057474 -422.104194  32.000 -1655.172959 -1665.147842 -1675.224382 -1537.235780
14787    gdb_14788                       CCCCCCCC      10.72567    0.486090    0.475920   0.0000   90.68 -0.2954  0.0904  0.3858  2445.4419  0.245360 -315.494806 -315.483695 -315.482750 -315.531757  39.147 -2331.645231 -2347.780370 -2362.600250 -2161.476713
14788    gdb_14789                       CCCCCCCO      11.36488    0.482780    0.472560   1.3122   83.35 -0.2612  0.0815  0.3427  2365.6253  0.221952 -351.414823 -351.403926 -351.402982 -351.451614  37.867 -2145.121946 -2159.613639 -2173.248155 -1987.967965
14789    gdb_14790                       CCCCCCOC      11.75274    0.501740    0.491460   1.0163   84.10 -0.2494  0.0892  0.3386  2320.8513  0.221599 -351.407713 -351.396840 -351.395896 -351.444546  37.350 -2140.660357 -2155.167110 -2168.801626 -1983.532731
14790    gdb_14791                       CCCCCOCC      11.12850    0.522710    0.510330   0.8504   84.30 -0.2476  0.0901  0.3377  2265.0769  0.221386 -351.413073 -351.402189 -351.401245 -351.449978  37.482 -2144.023805 -2158.523656 -2172.158172 -1986.941360
14791    gdb_14792                       CCCCOCCC      11.31851    0.530390    0.518050   0.8453   84.18 -0.2475  0.0906  0.3381  2247.3252  0.221405 -351.412879 -351.401976 -351.401032 -351.449857  37.486 -2143.902069 -2158.389997 -2172.024512 -1986.865431
14792    gdb_14793                       CCCCOCCO       6.41955    0.624970    0.591900   2.3016   76.60 -0.2594  0.0840  0.3434  1936.0346  0.198601 -387.335911 -387.325572 -387.324628 -387.372418  35.718 -1959.270723 -1972.334833 -1984.783357 -1815.053467
14793    gdb_14794                       CCCOCCCO      12.03036    0.526930    0.514530   2.1759   76.88 -0.2492  0.0785  0.3278  2171.0296  0.197921 -387.332017 -387.321303 -387.320359 -387.368926  36.226 -1956.827203 -1969.655997 -1982.104521 -1812.862206
14794    gdb_14795                       CCCOCCOC      12.64265    0.547950    0.535750   0.2111   77.41 -0.2495  0.0868  0.3363  2128.0888  0.197579 -387.324190 -387.313471 -387.312527 -387.361213  35.753 -1951.915690 -1964.741347 -1977.189870 -1808.022229
14795    gdb_14796                       CCOCCCCO      11.80664    0.519410    0.506950   0.4688   76.99 -0.2490  0.0799  0.3289  2186.0127  0.197962 -387.333126 -387.322446 -387.321501 -387.369893  36.215 -1957.523111 -1970.373240 -1982.821136 -1813.469007
14796    gdb_14797                       CCOCCCOC      12.11851    0.540920    0.528080   1.8896   77.70 -0.2485  0.0872  0.3356  2144.1434  0.197570 -387.325059 -387.314396 -387.313452 -387.361906  35.699 -1952.460996 -1965.321792 -1977.770316 -1808.457093
14797    gdb_14798                       CCOCCOCC      11.76530    0.563420    0.548770   0.0008   77.73 -0.2484  0.0879  0.3363  2091.3229  0.197377 -387.329722 -387.319026 -387.318081 -387.366658  35.870 -1955.387070 -1968.227159 -1980.675055 -1811.439015
14798    gdb_14799                       COCCCCCO      12.52405    0.498280    0.487950   2.3339   76.77 -0.2505  0.0795  0.3300  2241.7114  0.198172 -387.327601 -387.316937 -387.315993 -387.364289  36.077 -1954.056123 -1966.916293 -1979.364816 -1809.952447
14799    gdb_14800                       COCCCCOC      13.04886    0.518360    0.508070   0.0001   77.52 -0.2507  0.0898  0.3404  2197.4990  0.197823 -387.320603 -387.309962 -387.309018 -387.357336  35.565 -1949.664815 -1962.539418 -1974.987941 -1805.589377
14800    gdb_14801                       COCCOCCO       6.98872    0.646220    0.613080   1.7712   69.85 -0.2587  0.0758  0.3345  1825.5896  0.174774 -423.246864 -423.236712 -423.235768 -423.283364  34.005 -1767.059696 -1778.463417 -1789.725949 -1635.952986
14801    gdb_14802                     C(CCCO)CCO      12.07992    0.479330    0.469070   0.0001   76.04 -0.2617  0.0805  0.3422  2286.1010  0.198546 -387.334843 -387.324158 -387.323214 -387.371478  36.590 -1958.600544 -1971.447535 -1983.896059 -1814.463609
14802    gdb_14803                     C(CO)COCCO       6.64210    0.621260    0.588420   3.3180   69.34 -0.2604  0.0739  0.3343  1863.7956  0.175101 -423.254971 -423.244816 -423.243872 -423.291362  34.481 -1772.146912 -1783.548750 -1794.811282 -1640.971803
14803    gdb_14804                   C#CC1CCC1C#C       2.55368    2.075270    1.305490   0.9194   76.03 -0.2511  0.0361  0.2872   950.4122  0.128743 -309.388089 -309.380005 -309.379061 -309.420499  30.434 -1638.883453 -1648.032534 -1656.923082 -1532.720225
14804    gdb_14805                   C#CC1CCC1C#N       2.58995    2.096490    1.319650   4.0462   70.95 -0.2705  0.0186  0.2890   923.9894  0.118577 -325.495818 -325.488105 -325.487160 -325.528102  28.251 -1557.880199 -1566.372906 -1574.669830 -1458.015279
14805    gdb_14806                   C#CC1CNC1C#N       2.54205    2.191160    1.320610   4.6547   67.50 -0.2555  0.0052  0.2607   904.1449  0.107209 -341.530357 -341.522760 -341.521816 -341.562548  27.476 -1430.949561 -1438.625878 -1446.330434 -1337.403657
14806    gdb_14807                   C#CC1COC1C#C       2.54594    2.181100    1.311610   1.4131   68.37 -0.2608  0.0143  0.2751   910.6805  0.104767 -345.304554 -345.296642 -345.295697 -345.337279  28.648 -1450.131256 -1457.610536 -1465.314464 -1357.280632
14807    gdb_14808                   C#CC1COC1C#N       2.59494    2.197320    1.330780   4.0229   63.32 -0.2824 -0.0073  0.2751   882.8165  0.094491 -361.409113 -361.401576 -361.400632 -361.441523  26.588 -1367.138798 -1373.964213 -1381.075773 -1280.467883
14808    gdb_14809                   C#CC1NCC1C#N       2.59150    2.153240    1.320310   4.7308   67.75 -0.2539  0.0087  0.2626   905.2533  0.107263 -341.530963 -341.523397 -341.522453 -341.563116  27.389 -1431.329831 -1439.025602 -1446.730157 -1337.760082
14809    gdb_14810                   C#CC1OCC1C#N       2.54909    2.232720    1.329960   2.4913   63.50 -0.2785 -0.0031  0.2754   882.1625  0.094581 -361.410349 -361.402816 -361.401872 -361.442890  26.485 -1367.914399 -1374.742325 -1381.853884 -1281.325687
14810    gdb_14811                   N#CC1CCC1C#N       2.61334    2.094850    1.325010   6.4095   65.83 -0.3212 -0.0015  0.3197   902.4579  0.108326 -341.600395 -341.593042 -341.592098 -341.632499  26.176 -1474.899036 -1482.728466 -1490.433021 -1381.298539
14811    gdb_14812                   N#CC1CNC1C#N       2.61302    2.156670    1.325540   7.0623   62.59 -0.2749 -0.0131  0.2618   883.6993  0.096903 -357.634261 -357.627024 -357.626080 -357.666269  25.419 -1347.546085 -1354.559125 -1361.670685 -1260.262720
14812    gdb_14813                   N#CC1COC1C#N       2.61849    2.197670    1.335600   5.3571   58.52 -0.3068 -0.0259  0.2809   861.9007  0.084142 -377.511548 -377.504351 -377.503407 -377.543843  24.569 -1282.813511 -1288.963099 -1295.481663 -1202.447806
14813    gdb_14814                   O=CC1CCC1C#C       2.48034    1.981600    1.221920   2.9606   71.09 -0.2459 -0.0225  0.2234   980.1280  0.128816 -346.565641 -346.557568 -346.556624 -346.598622  29.264 -1613.623078 -1622.778435 -1631.668982 -1507.562135
14814    gdb_14815                   O=CC1CCC1C#N       2.77951    1.774210    1.225710   4.3150   65.98 -0.2602 -0.0420  0.2182   966.0109  0.118603 -362.672192 -362.664466 -362.663521 -362.705121  27.126 -1531.880618 -1540.364540 -1548.661464 -1432.164418
14815    gdb_14816                   O=CC1CNC1C#N       2.62590    1.950600    1.232400   5.4291   62.60 -0.2617 -0.0401  0.2216   937.3074  0.107236 -378.708051 -378.700484 -378.699540 -378.740691  26.367 -1405.778292 -1413.472808 -1421.177363 -1312.258116
14816    gdb_14817                   O=CC1COC1C#C       2.60519    1.972250    1.234000   1.0676   63.83 -0.2546 -0.0359  0.2187   940.2672  0.104854 -382.481793 -382.473910 -382.472966 -382.515161  27.427 -1424.674471 -1432.171321 -1439.875876 -1331.971311
14817    gdb_14818                   O=CC1COC1C#N       2.79273    2.006910    1.353320   4.6027   58.37 -0.2785 -0.0515  0.2270   874.6571  0.094434 -398.585807 -398.578298 -398.577353 -398.618777  25.361 -1341.340021 -1348.182379 -1355.293311 -1254.764486
14818    gdb_14819                   O=CC1NCC1C#N       2.64092    1.951710    1.264660   5.2788   62.41 -0.2550 -0.0472  0.2078   927.9624  0.107250 -378.709628 -378.702027 -378.701083 -378.742474  26.364 -1406.767874 -1414.441054 -1422.145610 -1313.376965
14819    gdb_14820                   O=CC1OCC1C#C       2.39810    2.228540    1.281310   2.6961   63.22 -0.2504 -0.0393  0.2111   916.1441  0.104570 -382.483406 -382.475429 -382.474485 -382.516876  27.627 -1425.686643 -1433.124507 -1440.829062 -1333.047489
14820    gdb_14821                   O=CC1OCC1C#N       2.46480    2.187440    1.287960   4.0797   58.38 -0.2674 -0.0563  0.2111   895.2267  0.094253 -398.587524 -398.579882 -398.578938 -398.620969  25.577 -1342.417454 -1349.176353 -1356.287912 -1256.139986
14821    gdb_14822                   O=CN1CCC1C#C       3.32775    1.582250    1.154170   3.9615   69.53 -0.2452  0.0173  0.2625  1005.6162  0.117907 -362.633275 -362.625204 -362.624259 -362.667445  28.051 -1507.459851 -1515.727282 -1524.024206 -1408.522389
14822    gdb_14823                   O=CN1CCC1C#N       3.47803    1.547830    1.151290   4.1251   64.42 -0.2649 -0.0052  0.2597   985.9865  0.107637 -378.737569 -378.729925 -378.728980 -378.770702  26.020 -1424.301103 -1431.947300 -1439.651228 -1331.090289
14823    gdb_14824                   O=CC1CCC1C=O       2.65160    2.152640    1.398280   4.6459   66.10 -0.2418 -0.0342  0.2076   896.5859  0.128869 -383.745248 -383.737371 -383.736427 -383.778286  27.725 -1589.652234 -1598.929955 -1607.820503 -1483.371035
14824    gdb_14825                   O=CC1CCN1C=O       3.64533    1.407510    1.073550   2.9540   64.69 -0.2524 -0.0478  0.2046  1046.4729  0.117872 -399.811748 -399.803764 -399.802820 -399.845441  26.984 -1482.777412 -1491.098808 -1499.396360 -1383.284605
14825    gdb_14826                   O=CC1COC1C=O       2.57822    2.333510    1.431510   4.9172   59.05 -0.2443 -0.0461  0.1981   851.1341  0.104812 -419.658414 -419.650689 -419.649745 -419.691803  26.038 -1398.829885 -1406.425254 -1414.129810 -1305.883880
14826    gdb_14827                   CN=C1OCC1C#C       3.62702    1.497990    1.142910   1.7708   70.38 -0.2540  0.0198  0.2738  1038.4116  0.117240 -362.616572 -362.608310 -362.607366 -362.649792  28.892 -1496.978568 -1505.126145 -1513.423696 -1397.444973
14827    gdb_14828                   CN=C1OCC1C#N       3.64810    1.507110    1.149800   3.8603   65.40 -0.2731 -0.0007  0.2724  1012.0520  0.106986 -378.721714 -378.713839 -378.712894 -378.754658  26.818 -1414.351948 -1421.853190 -1429.557118 -1321.022534
14828    gdb_14829                   CN=C1CCN1C=O       2.50376    2.232750    1.207080   3.6015   71.04 -0.2478 -0.0227  0.2252   974.1869  0.130314 -379.935882 -379.927813 -379.926868 -379.968747  28.321 -1548.401675 -1557.558287 -1566.448207 -1441.651727
14829    gdb_14830                   CN=C1OCC1C=O       4.00838    1.412520    1.173020   1.9211   65.30 -0.2570 -0.0382  0.2189  1023.5564  0.117373 -399.796968 -399.788781 -399.787836 -399.830519  27.606 -1473.502829 -1481.696841 -1489.993765 -1373.920915
14830    gdb_14831                    CCC1COC1=NC       2.83531    1.632800    1.104870   1.9476   74.67 -0.2469  0.0320  0.2788  1120.5859  0.164763 -365.064830 -365.055845 -365.054900 -365.098933  31.432 -1777.579257 -1788.827356 -1799.496264 -1651.857829
14831    gdb_14832                    CN=C1OCC1CO       2.74995    1.819810    1.165810   2.3169   67.44 -0.2566  0.0201  0.2767  1027.6703  0.142051 -400.988420 -400.980016 -400.979072 -401.021830  29.477 -1593.298062 -1603.133010 -1612.616554 -1480.256708
14832    gdb_14833                    CNC1COC1=NC       2.96042    1.670540    1.134930   2.3371   71.61 -0.2278  0.0278  0.2556  1079.1663  0.153499 -381.097433 -381.088578 -381.087633 -381.131407  30.678 -1649.433762 -1659.874257 -1669.950169 -1530.008759
14833    gdb_14834                    COC1CNC1=NC       2.98278    1.674650    1.137480   1.7559   71.89 -0.2246  0.0260  0.2506  1073.5854  0.152728 -381.093130 -381.084035 -381.083091 -381.127835  31.261 -1646.733591 -1657.023483 -1667.100023 -1527.767297
14834    gdb_14835                    COC1COC1=NC       3.09040    1.644650    1.138070   1.2102   68.05 -0.2444  0.0191  0.2635  1061.2581  0.140791 -400.975402 -400.966643 -400.965699 -401.009356  29.833 -1585.129150 -1594.741332 -1604.224876 -1472.429161
14835    gdb_14836                    CCC1CCC1C#C       2.81190    1.582400    1.121580   0.6725   80.98 -0.2528  0.0492  0.3021  1119.7943  0.176102 -311.832411 -311.823600 -311.822656 -311.865704  33.037 -1917.014267 -1929.261360 -1940.523892 -1784.663206
14836    gdb_14837                    CCC1CCC1C#N       2.82854    1.599590    1.132190   4.0662   75.58 -0.3005  0.0289  0.3295  1090.6957  0.165920 -327.941469 -327.933009 -327.932064 -327.974661  30.903 -1836.844972 -1848.423141 -1859.092049 -1710.807907
14837    gdb_14838                    CCC1CNC1C#N       2.91023    1.609190    1.140500   4.5178   72.19 -0.2495  0.0156  0.2651  1068.2445  0.154637 -343.977787 -343.969480 -343.968535 -344.010783  30.094 -1711.030673 -1721.815670 -1731.891582 -1591.247990
14838    gdb_14839                    CCC1COC1C#C       2.91381    1.605910    1.143690   1.9890   73.45 -0.2517  0.0218  0.2735  1074.6102  0.152108 -347.750524 -347.741801 -347.740857 -347.784785  31.234 -1729.296205 -1739.820786 -1749.897325 -1610.667511
14839    gdb_14840                    CCC1COC1C#N       2.94508    1.619200    1.158970   4.3246   68.12 -0.2778  0.0002  0.2780  1045.1600  0.141871 -363.856493 -363.848164 -363.847220 -363.890151  29.209 -1647.188535 -1657.071174 -1666.554717 -1534.558827
14840    gdb_14841                    CCC1OCC1C#C       3.01731    1.596750    1.155650   1.1731   73.69 -0.2497  0.0385  0.2882  1066.6846  0.152202 -347.755605 -347.746938 -347.745994 -347.789281  31.300 -1732.484578 -1743.044299 -1753.120839 -1613.488791
14841    gdb_14842                    CCC1OCC1C#N       3.03188    1.616550    1.167890   2.7858   68.62 -0.2676  0.0167  0.2843  1037.8116  0.141952 -363.862718 -363.854403 -363.853459 -363.896289  29.200 -1651.094778 -1660.986203 -1670.469746 -1538.410477
14842    gdb_14843                    CCN1CCC1C#N       3.24768    1.448850    1.085550   4.3802   73.62 -0.2384  0.0154  0.2538  1110.9482  0.154009 -343.977309 -343.968985 -343.968041 -344.010405  29.989 -1710.730724 -1721.505053 -1731.581593 -1591.010791
14843    gdb_14844                    CNC1CNC1C#N       2.90748    1.697310    1.179260   4.8787   69.43 -0.2299  0.0165  0.2464  1026.9887  0.143288 -360.013718 -360.005472 -360.004527 -360.046769  29.482 -1584.973527 -1594.907622 -1604.390538 -1471.602731
14844    gdb_14845                    CNC1COC1C#N       2.93144    1.711520    1.206930   4.2023   65.26 -0.2394 -0.0001  0.2393  1000.7840  0.130666 -379.893317 -379.885157 -379.884213 -379.926463  28.578 -1521.691755 -1530.791263 -1539.681810 -1415.118136
14845    gdb_14846                    COC1CCC1C#C       2.90833    1.703830    1.227390   1.7007   74.33 -0.2439  0.0514  0.2953  1032.0588  0.152085 -347.746599 -347.737987 -347.737043 -347.779900  31.367 -1726.833232 -1737.427466 -1747.504006 -1607.602129
14846    gdb_14847                    COC1CCC1C#N       2.92746    1.729400    1.240260   5.0000   69.14 -0.2644  0.0322  0.2967  1003.6954  0.141934 -363.855482 -363.847241 -363.846297 -363.888631  29.222 -1646.554123 -1656.491983 -1665.975527 -1533.605013
14847    gdb_14848                    COC1CNC1C#N       2.35596    2.289810    1.281990   4.7594   65.71 -0.2483  0.0128  0.2610   945.8261  0.130501 -379.890597 -379.882455 -379.881511 -379.923586  28.610 -1519.984930 -1529.095733 -1537.986281 -1413.312793
14848    gdb_14849                    COC1COC1C#C       2.94699    1.754610    1.220510   2.4062   67.19 -0.2529  0.0214  0.2743   996.6493  0.128115 -383.662453 -383.654012 -383.653068 -383.696058  29.599 -1537.697627 -1546.621432 -1555.511980 -1431.772225
14849    gdb_14850                    COC1COC1C#N       2.48890    2.183150    1.315220   4.4391   61.69 -0.2781 -0.0041  0.2740   922.0849  0.117949 -399.770186 -399.762161 -399.761217 -399.803259  27.588 -1456.696883 -1464.992552 -1473.290103 -1356.815020
14850    gdb_14851                    OCC1CCC1C#C       2.91995    1.596880    1.142150   0.7938   73.76 -0.2544  0.0470  0.3014  1057.1586  0.152729 -347.753015 -347.744426 -347.743482 -347.786136  31.741 -1730.859330 -1741.467997 -1751.544536 -1611.515276
14851    gdb_14852                    OCC1CCC1C#N       2.93809    1.616270    1.154350   2.8852   68.46 -0.2758  0.0267  0.3024  1027.5032  0.142546 -363.861776 -363.853547 -363.852603 -363.894772  29.595 -1650.503665 -1660.449055 -1669.932598 -1537.458546
14852    gdb_14853                    OCC1CNC1C#N       3.02239    1.625230    1.161660   3.2539   65.04 -0.2500  0.0134  0.2634  1005.8712  0.131238 -379.898077 -379.889984 -379.889040 -379.930918  28.813 -1524.678698 -1533.820249 -1542.710796 -1417.913689
14853    gdb_14854                    OCC1COC1C#C       2.99927    1.635370    1.162610   2.2127   66.44 -0.2520  0.0189  0.2710  1012.0212  0.128782 -383.670615 -383.662186 -383.661241 -383.704175  29.914 -1542.819355 -1551.750691 -1560.640611 -1436.865716
14854    gdb_14855                    OCC1COC1C#N       3.00735    1.655090    1.175050   3.3894   61.17 -0.2783 -0.0029  0.2754   984.0988  0.118471 -399.776233 -399.768130 -399.767186 -399.809722  27.899 -1460.491429 -1468.738153 -1477.035704 -1360.870611
14855    gdb_14856                    OCC1NCC1C#N       3.02390    1.636570    1.190670   4.5749   65.07 -0.2501  0.0215  0.2716   994.7059  0.131833 -379.902219 -379.894242 -379.893298 -379.935455  28.364 -1527.277840 -1536.492182 -1545.382730 -1420.760697
14856    gdb_14857                    OCC1OCC1C#C       3.16725    1.602360    1.177540   2.2662   66.19 -0.2512  0.0323  0.2835  1003.8345  0.129337 -383.676955 -383.668778 -383.667834 -383.710013  29.578 -1546.797762 -1555.887230 -1564.777778 -1440.529113
14857    gdb_14858                    OCC1OCC1C#N       3.17510    1.619510    1.186790   3.1235   61.26 -0.2685  0.0100  0.2785   977.1426  0.119021 -399.782989 -399.775144 -399.774200 -399.815959  27.533 -1464.730880 -1473.139501 -1481.437052 -1364.784384
14858    gdb_14859                    CCC1CCC1C=O       2.81525    1.485800    1.072760   2.9231   75.65 -0.2430 -0.0197  0.2233  1149.9170  0.176131 -349.008642 -348.999830 -348.998885 -349.042643  31.835 -1890.924953 -1903.170791 -1914.432695 -1758.762145
14859    gdb_14860                    CCC1CCN1C=O       2.78365    1.641120    1.104740   4.1832   73.77 -0.2395  0.0244  0.2639  1099.4557  0.165420 -365.081372 -365.072746 -365.071802 -365.115144  30.621 -1787.959511 -1799.432886 -1810.102421 -1662.030378
14860    gdb_14861                    CCC1COC1C=O       3.16149    1.506210    1.198210   3.7554   68.15 -0.2423 -0.0281  0.2142  1054.8862  0.152140 -384.926612 -384.918016 -384.917071 -384.960626  29.969 -1703.117157 -1713.720804 -1723.796716 -1584.077445
14861    gdb_14862                    CCC1OCC1C=O       3.06817    1.473880    1.085880   1.3059   68.81 -0.2490 -0.0334  0.2155  1105.3954  0.152210 -384.931165 -384.922510 -384.921565 -384.965517  30.123 -1705.974205 -1716.540829 -1726.616741 -1587.146591
14862    gdb_14863                    CCN1CCC1C=O       3.42120    1.317830    1.024250   2.8744   73.58 -0.2264 -0.0276  0.1988  1172.3435  0.164177 -365.049089 -365.040373 -365.039429 -365.082965  30.970 -1767.701638 -1779.118537 -1789.788072 -1641.837765
14863    gdb_14864                    COC1CCC1C=O       2.88966    1.616790    1.145520   3.9463   69.19 -0.2418 -0.0153  0.2264  1064.8288  0.152203 -384.925424 -384.916857 -384.915913 -384.959150  30.201 -1702.371676 -1712.993521 -1723.070061 -1583.151241
14864    gdb_14865                    COC1CNC1C=O       2.82671    1.707380    1.167930   3.9124   65.65 -0.2311 -0.0222  0.2088  1031.4735  0.140729 -400.962681 -400.954175 -400.953231 -400.996480  29.514 -1577.146608 -1586.917550 -1596.401094 -1464.349355
14865    gdb_14866                    COC1COC1C=O       2.51452    2.167520    1.287700   2.2218   61.18 -0.2486 -0.0367  0.2119   937.1920  0.128232 -420.844783 -420.836505 -420.835561 -420.878063  28.536 -1515.435490 -1524.460952 -1533.351499 -1409.050124
14866    gdb_14867                    OCC1CCC1C=O       2.72276    1.739790    1.169280   1.5423   68.43 -0.2458 -0.0214  0.2244  1028.2152  0.152562 -384.929581 -384.920974 -384.920029 -384.963290  30.543 -1704.980231 -1715.576976 -1725.652888 -1585.749128
14867    gdb_14868                    OCC1CCN1C=O       2.74696    1.736910    1.126660   5.0297   66.85 -0.2355  0.0310  0.2665  1037.2984  0.141970 -401.002350 -400.993866 -400.992921 -401.036166  29.383 -1602.039262 -1611.824010 -1621.306926 -1489.252677
14868    gdb_14869                    OCC1COC1C=O       2.69267    1.734380    1.146880   2.4892   60.74 -0.2504 -0.0386  0.2118  1007.9426  0.128466 -420.848561 -420.840095 -420.839151 -420.882639  28.935 -1517.806219 -1526.713709 -1535.604257 -1411.921605
14869    gdb_14870                    OCC1OCC1C=O       2.88234    1.772060    1.199380   3.6071   61.06 -0.2536 -0.0382  0.2154   976.3980  0.129127 -420.852016 -420.843817 -420.842872 -420.885624  28.440 -1519.974263 -1529.049298 -1537.939218 -1413.794720
14870    gdb_14871                     CCC1CCC1CC       3.39676    1.204810    0.979210   0.1126   85.44 -0.2783  0.0848  0.3631  1319.2054  0.223450 -314.272822 -314.263299 -314.262354 -314.306940  35.568 -2192.690894 -2208.045411 -2221.679299 -2034.115604
14871    gdb_14872                     CCC1CCC1CO       3.51681    1.211670    0.990540   1.3450   78.25 -0.2601  0.0777  0.3379  1254.4559  0.199974 -350.193435 -350.184114 -350.183170 -350.227446  34.316 -2006.541604 -2020.245145 -2032.693669 -1861.014109
14872    gdb_14873                     CCC1CCC1OC       3.35822    1.323930    1.047520   0.9836   78.93 -0.2429  0.0840  0.3269  1222.0870  0.199475 -350.190760 -350.181447 -350.180503 -350.224850  33.937 -2004.863017 -2018.571579 -2031.020102 -1859.385096
14873    gdb_14874                     CCC1COC1CC       3.67629    1.217300    0.998160   1.7531   78.44 -0.2390  0.0823  0.3213  1269.0665  0.199514 -350.197736 -350.188260 -350.187316 -350.233020  33.864 -2009.240520 -2022.846798 -2035.295321 -1864.511844
14874    gdb_14875                     CCC1COC1CO       3.85697    1.217430    1.011280   2.7902   70.73 -0.2451  0.0643  0.3094  1203.8065  0.176721 -386.119425 -386.110462 -386.109518 -386.153612  32.160 -1823.766430 -1835.916886 -1847.179418 -1691.464315
14875    gdb_14876                     CCC1OCC1CO       3.78457    1.228600    1.010980   2.1622   71.38 -0.2401  0.0698  0.3099  1203.5427  0.176210 -386.117795 -386.108622 -386.107678 -386.152169  32.551 -1822.743590 -1834.762270 -1846.024801 -1690.558819
14876    gdb_14877                     CCC1OCC1OC       3.61078    1.343180    1.071290   2.0995   72.04 -0.2444  0.0740  0.3184  1170.5912  0.175543 -386.113405 -386.104212 -386.103268 -386.147915  32.241 -1819.988826 -1831.994955 -1843.257487 -1687.889396
14877    gdb_14878                     COC1CCC1CO       3.48223    1.335830    1.064190   1.3116   71.66 -0.2441  0.0779  0.3220  1155.9088  0.176097 -386.111577 -386.102485 -386.101541 -386.145517  32.658 -1818.841739 -1830.911247 -1842.173779 -1686.384629
14878    gdb_14879                     COC1CCC1OC       3.48017    1.411540    1.111930   1.5121   72.75 -0.2370  0.0784  0.3154  1141.2888  0.175373 -386.101989 -386.092908 -386.091964 -386.135944  32.297 -1812.825183 -1824.901594 -1836.164125 -1680.377486
14879    gdb_14880                     COC1COC1CO       3.77082    1.351110    1.091020   3.4770   64.43 -0.2471  0.0584  0.3055  1103.6770  0.152680 -422.035008 -422.026279 -422.025335 -422.069003  30.554 -1634.460770 -1644.980331 -1655.056870 -1515.153111
14880    gdb_14881                     OCC1CCC1CO       3.58907    1.219470    0.995020   2.4304   71.19 -0.2593  0.0731  0.3324  1194.7117  0.176524 -386.113212 -386.104096 -386.103152 -386.147101  33.047 -1819.867716 -1831.922164 -1843.184696 -1687.378604
14881    gdb_14882                     OCC1COC1CO       3.94581    1.228180    1.017860   2.6920   63.83 -0.2468  0.0613  0.3081  1142.3526  0.153344 -422.039264 -422.030526 -422.029582 -422.073303  30.845 -1637.131448 -1647.645361 -1657.721901 -1517.851400
14882    gdb_14883                   C#CC1=CCCCC1       4.58218    1.408910    1.126490   0.9798   83.24 -0.2224 -0.0097  0.2127  1064.3680  0.154910 -310.665298 -310.657683 -310.656739 -310.696968  29.640 -1812.491976 -1823.712464 -1833.789003 -1692.493429
14883    gdb_14884                   C#CC1=CCCOC1       4.83510    1.452020    1.161810   1.1739   76.39 -0.2314 -0.0183  0.2130  1005.7881  0.130906 -346.580212 -346.572849 -346.571905 -346.611691  28.049 -1622.766512 -1632.367400 -1641.257947 -1515.763050
14884    gdb_14885                   C#CC1=CCOCC1       5.01882    1.413340    1.144920   0.7640   76.19 -0.2304 -0.0183  0.2121  1013.5106  0.130827 -346.580037 -346.572675 -346.571730 -346.611539  28.037 -1622.656698 -1632.258213 -1641.148133 -1515.667668
14885    gdb_14886                   C#CC1=NCCCO1       5.02794    1.526270    1.220450   2.1080   71.17 -0.2476 -0.0205  0.2271   962.7348  0.119607 -362.641433 -362.634238 -362.633294 -362.672861  26.922 -1512.579069 -1521.396198 -1529.693750 -1411.920978
14886    gdb_14887                 C1CCC(=CC1)C#N       4.56602    1.419970    1.132330   4.7180   76.68 -0.2589 -0.0339  0.2250  1036.1453  0.144807 -326.772492 -326.765268 -326.764324 -326.803980  27.418 -1731.153004 -1741.729668 -1751.213212 -1617.417625
14887    gdb_14888                 C1COCC(=C1)C#N       4.82576    1.461700    1.167240   4.1760   69.94 -0.2685 -0.0434  0.2251   978.5654  0.120731 -362.685782 -362.678799 -362.677854 -362.717093  25.866 -1540.408466 -1549.358627 -1557.655551 -1439.676956
14888    gdb_14889                   C1COCC=C1C#N       4.99918    1.424650    1.151310   3.4599   69.80 -0.2667 -0.0433  0.2234   985.2667  0.120684 -362.686022 -362.679054 -362.678109 -362.717327  25.828 -1540.559068 -1549.518641 -1557.815565 -1439.823793
14889    gdb_14890                 C1CNC(=NC1)C#N       4.86387    1.512520    1.203770   5.5538   68.82 -0.2407 -0.0321  0.2085   961.8254  0.121286 -358.870311 -358.862836 -358.861892 -358.902633  26.727 -1495.326964 -1503.967763 -1512.265315 -1394.869676
14890    gdb_14891                 C1CN=C(OC1)C#N       5.01340    1.537010    1.226080   5.8359   65.03 -0.2766 -0.0459  0.2307   936.8492  0.109276 -378.743970 -378.737127 -378.736182 -378.775207  24.931 -1428.317788 -1436.466620 -1444.170548 -1333.917217
14891    gdb_14892                   C#CC1CC=CCO1       4.83557    1.520490    1.205490   1.4397   72.40 -0.2479  0.0162  0.2641   975.3394  0.130430 -346.569170 -346.561847 -346.560902 -346.600592  28.027 -1615.837558 -1625.463546 -1634.353466 -1508.798327
14892    gdb_14893                   C#CC1CCC=CC1       3.01520    1.827090    1.627950   0.5947   77.53 -0.2382  0.0288  0.2670   900.7371  0.154902 -310.654717 -310.647198 -310.646254 -310.686262  29.399 -1805.852303 -1817.133032 -1827.209572 -1685.775318
14893    gdb_14894                   C#CC1CCN=CO1       3.42602    1.859760    1.653320   2.0788   66.33 -0.2499  0.0183  0.2682   833.4104  0.119856 -362.637088 -362.630024 -362.629080 -362.668423  26.604 -1509.852542 -1518.751875 -1527.049427 -1409.136093
14894    gdb_14895                   C#CC1COC=NC1       3.29303    1.886970    1.693890   2.0262   66.34 -0.2479  0.0205  0.2684   827.4873  0.119993 -362.636719 -362.629608 -362.628664 -362.668098  26.570 -1509.620992 -1518.490831 -1526.788383 -1408.932153
14895    gdb_14896                   N#CC1CC=CCN1       4.68140    1.496730    1.186130   4.4327   70.14 -0.2444  0.0051  0.2495   976.5657  0.133160 -342.798543 -342.791427 -342.790483 -342.829926  26.864 -1598.896070 -1608.651324 -1617.541872 -1491.472176
14896    gdb_14897                   N#CC1CC=CCO1       4.82988    1.532930    1.212250   4.7276   67.10 -0.2656 -0.0004  0.2651   948.3844  0.120155 -362.675375 -362.668399 -362.667455 -362.706632  25.990 -1533.877980 -1542.832533 -1551.130084 -1433.112584
14897    gdb_14898                   N#CC1CCC=CC1       3.02685    1.857520    1.644990   3.9013   72.45 -0.2524  0.0145  0.2669   874.5221  0.144755 -326.763926 -326.756771 -326.755827 -326.795317  27.262 -1725.777762 -1736.397724 -1745.881268 -1611.981515
14898    gdb_14899                   N#CC1CCN=CO1       3.45202    1.881250    1.661090   3.4549   61.39 -0.2673 -0.0012  0.2661   810.0537  0.109358 -378.741643 -378.734888 -378.733943 -378.772866  24.684 -1426.857575 -1435.061627 -1442.765555 -1332.448218
14899    gdb_14900                   N#CC1COC=NC1       3.33376    1.904490    1.694650   4.2383   61.49 -0.2672  0.0040  0.2712   805.1499  0.109687 -378.743528 -378.736773 -378.735829 -378.774742  24.507 -1428.040429 -1436.244482 -1443.949037 -1333.625425
14900    gdb_14901                   C#CC1CCCC=C1       4.43813    1.446150    1.176490   0.9277   79.35 -0.2417  0.0200  0.2617  1035.9023  0.154894 -310.654362 -310.646799 -310.645855 -310.686060  29.500 -1805.629537 -1816.882656 -1826.959196 -1685.648561
14901    gdb_14902                   C#CC1CCOC=N1       4.99516    1.497550    1.222990   2.3799   67.62 -0.2535  0.0152  0.2687   951.6620  0.119761 -362.636240 -362.629097 -362.628153 -362.667730  26.774 -1509.320415 -1518.170174 -1526.467726 -1408.701229
14902    gdb_14903                   C#CC1COCC=C1       4.72121    1.486390    1.211960   0.9579   72.37 -0.2486  0.0115  0.2601   978.3328  0.130884 -346.569717 -346.562416 -346.561472 -346.601215  27.891 -1616.180805 -1625.820598 -1634.711146 -1509.189265
14903    gdb_14904                   C#CC1OCCC=C1       4.56884    1.539440    1.255510   1.5488   72.60 -0.2510  0.0123  0.2633   965.5758  0.130542 -346.567192 -346.559874 -346.558930 -346.598749  27.971 -1614.596345 -1624.225470 -1633.116018 -1507.641828
14904    gdb_14905                   N#CC1CCCC=C1       4.43647    1.458520    1.182900   4.4068   73.89 -0.2620  0.0019  0.2640  1007.9471  0.144748 -326.763236 -326.756053 -326.755109 -326.794743  27.360 -1725.344781 -1735.947173 -1745.430716 -1611.621325
14905    gdb_14906                   N#CC1CCOC=N1       4.99859    1.510880    1.230580   4.9880   62.40 -0.2774 -0.0038  0.2736   923.9941  0.109524 -378.743541 -378.736766 -378.735822 -378.774832  24.688 -1428.048587 -1436.240089 -1443.944645 -1333.681901
14906    gdb_14907                   N#CC1COCC=C1       4.72510    1.498140    1.217780   3.6112   67.05 -0.2716 -0.0073  0.2643   951.2840  0.120618 -362.677243 -362.670301 -362.669357 -362.708563  25.827 -1535.050166 -1544.026055 -1552.323607 -1434.324304
14907    gdb_14908                   N#CC1NCCC=C1       4.53462    1.510680    1.227180   4.5481   70.82 -0.2457  0.0008  0.2466   969.2250  0.133182 -342.796781 -342.789717 -342.788772 -342.828170  26.741 -1597.790399 -1607.578284 -1616.468204 -1490.370271
14908    gdb_14909                   N#CC1OCCC=C1       4.54293    1.557210    1.267760   4.9495   67.21 -0.2725 -0.0067  0.2658   937.0890  0.120258 -362.673539 -362.666570 -362.665625 -362.704947  25.933 -1532.725873 -1541.684819 -1549.981743 -1432.055232
14909    gdb_14910                    C#CC1CCCCC1       4.23327    1.380330    1.115270   0.8576   80.73 -0.2550  0.0616  0.3166  1098.1669  0.178713 -311.865280 -311.857450 -311.856506 -311.897089  31.000 -1937.639860 -1950.502540 -1961.765071 -1804.357576
14910    gdb_14911                    C#CC1CCCCO1       4.47734    1.451270    1.169780   1.6470   74.15 -0.2471  0.0401  0.2872  1033.3516  0.154567 -347.779760 -347.772209 -347.771264 -347.811355  29.407 -1747.642058 -1758.902079 -1768.977991 -1627.340425
14911    gdb_14912                    C#CC1CCCOC1       4.43906    1.424950    1.153060   1.1881   73.84 -0.2460  0.0535  0.2995  1037.4483  0.154944 -347.782023 -347.774470 -347.773526 -347.813653  29.322 -1749.062111 -1760.320877 -1770.397417 -1628.782441
14912    gdb_14913                    C#CC1CCOCC1       4.58821    1.387380    1.136350   0.8133   73.77 -0.2508  0.0553  0.3061  1045.3603  0.154870 -347.781546 -347.773997 -347.773053 -347.813169  29.327 -1748.762789 -1760.024066 -1770.100605 -1628.478726
14913    gdb_14914                    C#CC1CCOCO1       4.87208    1.461380    1.194140   1.8102   66.74 -0.2597  0.0322  0.2919   980.7204  0.130953 -383.701841 -383.694620 -383.693676 -383.733214  27.573 -1562.413951 -1572.103318 -1580.993865 -1455.087949
14914    gdb_14915                    C#CC1COCCN1       4.54318    1.466960    1.186070   1.1385   70.67 -0.2169  0.0412  0.2581  1001.3897  0.143495 -363.816573 -363.809144 -363.808199 -363.848092  28.696 -1622.138375 -1632.585773 -1642.068689 -1508.166426
14915    gdb_14916                    C#CC1COCCO1       4.69570    1.494590    1.206570   0.3579   67.38 -0.2397  0.0299  0.2696   975.5928  0.130725 -383.694393 -383.687112 -383.686168 -383.725804  27.760 -1557.740264 -1567.391980 -1576.282528 -1450.438108
14916    gdb_14917                    C#CC1COCOC1       4.69060    1.467310    1.190510   1.3168   66.41 -0.2556  0.0430  0.2987   978.7193  0.131498 -383.704273 -383.697081 -383.696137 -383.735629  27.425 -1563.940053 -1573.647617 -1582.538165 -1456.603384
14917    gdb_14918                    C#CC1OCCCO1       4.74763    1.528990    1.227720   1.9792   67.03 -0.2651  0.0357  0.3009   969.5627  0.130732 -383.699595 -383.692384 -383.691440 -383.730904  27.631 -1561.004566 -1570.700208 -1579.590755 -1453.638404
14918    gdb_14919                  C1CCC(CC1)C#N       4.22655    1.390690    1.120770   4.3141   75.36 -0.3050  0.0425  0.3476  1069.8179  0.168602 -327.974502 -327.967047 -327.966103 -328.006124  28.861 -1857.573477 -1869.782292 -1880.451828 -1730.551223
14919    gdb_14920                    N#CC1CCCCN1       4.33395    1.431800    1.152340   4.5744   72.05 -0.2383  0.0289  0.2672  1033.7656  0.157125 -344.008700 -344.001357 -344.000413 -344.040220  28.302 -1730.428859 -1741.818774 -1751.895314 -1609.719972
14920    gdb_14921                    N#CC1CCCCO1       4.47273    1.462320    1.176090   4.9675   68.82 -0.2715  0.0187  0.2902  1005.8535  0.144316 -363.886394 -363.879196 -363.878252 -363.917815  27.364 -1665.951681 -1676.544033 -1686.027577 -1551.918236
14921    gdb_14922                    N#CC1CCCOC1       4.43631    1.434830    1.158220   3.7695   68.60 -0.2680  0.0330  0.3010  1010.0447  0.144735 -363.889952 -363.882758 -363.881814 -363.921408  27.243 -1668.184358 -1678.779220 -1688.262764 -1554.172876
14922    gdb_14923                    C1COCCC1C#N       4.58227    1.397430    1.141880   3.3137   68.53 -0.2677  0.0356  0.3034  1017.3095  0.144705 -363.889837 -363.882659 -363.881715 -363.921274  27.210 -1668.112195 -1678.717097 -1688.200640 -1554.088789
14923    gdb_14924                    N#CC1CCOCO1       4.86764    1.472530    1.200810   4.1056   61.57 -0.2859  0.0100  0.2959   953.4462  0.120634 -399.807180 -399.800306 -399.799362 -399.838380  25.559 -1479.910951 -1488.928882 -1497.226434 -1378.853764
14924    gdb_14925                    N#CC1CNCCN1       4.43702    1.453700    1.171800   4.1744   69.17 -0.2171  0.0245  0.2416  1002.2105  0.145777 -360.044706 -360.037451 -360.036507 -360.076168  27.732 -1604.418776 -1614.974733 -1624.458276 -1490.050868
14925    gdb_14926                    N#CC1CNCCO1       4.58126    1.483560    1.195140   4.6847   65.96 -0.2337  0.0136  0.2473   975.0661  0.133023 -379.921873 -379.914781 -379.913837 -379.953206  26.765 -1539.610902 -1549.380589 -1558.271137 -1431.899609
14926    gdb_14927                    N#CC1COCCN1       4.55207    1.475840    1.190260   3.7437   65.46 -0.2370  0.0194  0.2565   975.0760  0.133169 -379.922945 -379.915858 -379.914914 -379.954297  26.690 -1540.283591 -1550.056417 -1558.946964 -1432.584222
14927    gdb_14928                    N#CC1COCCO1       4.69631    1.505310    1.212900   3.9686   62.17 -0.2615  0.0073  0.2688   948.8248  0.120375 -399.799461 -399.792520 -399.791576 -399.830704  25.774 -1475.067209 -1484.043097 -1492.340649 -1374.037005
14928    gdb_14929                  C1C(COCO1)C#N       4.68872    1.477640    1.195790   2.5116   61.37 -0.2834  0.0212  0.3046   951.9204  0.121182 -399.810684 -399.803837 -399.802893 -399.841872  25.403 -1482.109742 -1491.144617 -1499.442168 -1381.045025
14929    gdb_14930                  C1COC(OC1)C#N       4.74560    1.540470    1.234890   5.6296   61.79 -0.2880  0.0139  0.3019   942.9625  0.120373 -399.803871 -399.796991 -399.796046 -399.835015  25.678 -1477.834523 -1486.848690 -1495.145614 -1376.742196
14930    gdb_14931                 C1CCC(=CC1)C=O       4.31281    1.435250    1.125360   3.5225   76.60 -0.2455 -0.0474  0.1981  1053.3930  0.155423 -347.847508 -347.840115 -347.839171 -347.879239  28.068 -1790.154538 -1801.513706 -1811.590245 -1669.938246
14931    gdb_14932                 C1COCC(=C1)C=O       4.51292    1.488740    1.164470   3.6583   69.71 -0.2504 -0.0568  0.1936   993.1445  0.131352 -383.761040 -383.753876 -383.752932 -383.792604  26.529 -1599.561857 -1609.286991 -1618.177539 -1492.355709
14932    gdb_14933                   C1COCC=C1C=O       4.69249    1.440550    1.144000   2.6150   69.78 -0.2523 -0.0561  0.1962  1001.9105  0.131292 -383.761698 -383.754550 -383.753605 -383.793260  26.496 -1599.974758 -1609.709932 -1618.599852 -1492.767355
14933    gdb_14934                 C1CC(=CNC1)C=O       4.51687    1.456530    1.141640   5.9331   75.95 -0.2057 -0.0169  0.1888  1020.5233  0.144498 -363.902675 -363.895209 -363.894265 -363.934459  27.900 -1676.168155 -1686.592335 -1696.075878 -1562.362496
14934    gdb_14935                 C1CNC(=NC1)C=O       4.50511    1.560480    1.208870   3.0461   68.65 -0.2274 -0.0568  0.1707   969.7726  0.132581 -379.952796 -379.945468 -379.944524 -379.984666  26.920 -1559.015363 -1568.636958 -1577.527506 -1451.641043
14935    gdb_14936                 C1CN=C(OC1)C=O       4.69044    1.557320    1.218730   4.0317   64.61 -0.2554 -0.0612  0.1942   953.5675  0.119974 -399.821695 -399.814610 -399.813666 -399.853332  25.640 -1489.019244 -1497.904771 -1506.202323 -1388.236278
14936    gdb_14937                   O=CC1CC=CCO1       4.54849    1.530850    1.189760   2.7106   66.43 -0.2536 -0.0287  0.2249   972.2810  0.130205 -383.750499 -383.743112 -383.742168 -383.782645  26.944 -1592.947284 -1602.532484 -1611.423032 -1486.106347
14937    gdb_14938                   O=CC1CCC=CC1       4.35538    1.379170    1.120950   2.7118   73.88 -0.2441 -0.0200  0.2241  1055.7953  0.154783 -347.833813 -347.826195 -347.825251 -347.866302  28.322 -1781.560802 -1792.778780 -1802.855320 -1661.820162
14938    gdb_14939                   O=CC1CCN=CO1       4.79488    1.504030    1.193770   0.3674   61.98 -0.2562 -0.0416  0.2146   951.8886  0.119299 -399.817703 -399.810419 -399.809475 -399.850378  25.772 -1486.514228 -1495.274881 -1503.572432 -1386.382617
14939    gdb_14940                   O=CC1COC=NC1       4.79242    1.421880    1.164030   1.8318   63.10 -0.2541 -0.0398  0.2143   972.6111  0.119869 -399.814883 -399.807671 -399.806727 -399.847117  25.594 -1484.744652 -1493.550486 -1501.848038 -1384.336310
14940    gdb_14941                 C1CN(CC=C1)C=O       4.10667    1.607800    1.267480   3.8253   71.47 -0.2394  0.0148  0.2542   959.6404  0.144470 -363.902760 -363.895568 -363.894623 -363.934522  26.949 -1676.221494 -1686.817611 -1696.300527 -1562.402029
14941    gdb_14942                   O=CC1CCCC=C1       4.45875    1.371790    1.125670   3.0734   74.57 -0.2425 -0.0241  0.2184  1057.7438  0.154962 -347.833398 -347.825825 -347.824881 -347.865917  28.233 -1781.300386 -1792.546602 -1802.623141 -1661.578571
14942    gdb_14943                   O=CC1CCOC=N1       4.60952    1.532480    1.226970   2.4527   62.18 -0.2469 -0.0275  0.2194   938.1934  0.119703 -399.819755 -399.812648 -399.811704 -399.851686  25.586 -1487.801876 -1496.673598 -1504.971150 -1387.203398
14943    gdb_14944                   O=CC1COCC=C1       4.27252    1.541490    1.240360   2.5050   66.81 -0.2442 -0.0304  0.2138   957.8606  0.130680 -383.748067 -383.740811 -383.739867 -383.779977  26.687 -1591.421182 -1601.088586 -1609.979134 -1484.432153
14944    gdb_14945                   O=CC1OCCC=C1       4.50514    1.516570    1.214800   2.9411   67.11 -0.2446 -0.0302  0.2144   972.0572  0.130336 -383.750539 -383.743109 -383.742165 -383.783150  26.898 -1592.972385 -1602.530602 -1611.421149 -1486.423239
14945    gdb_14946                 C1CC=CN(C1)C=O       4.56917    1.523750    1.197020   3.9006   73.92 -0.2156 -0.0014  0.2142   990.9500  0.144888 -363.910008 -363.902929 -363.901985 -363.941371  26.895 -1680.769679 -1691.436704 -1700.920248 -1566.699838
14946    gdb_14947                  C1CCC(CC1)C=O       4.11974    1.316610    1.081390   2.9482   75.53 -0.2430 -0.0174  0.2256  1118.1358  0.178748 -349.042838 -349.034989 -349.034045 -349.075451  29.748 -1912.383251 -1925.233380 -1936.495912 -1779.349460
14947    gdb_14948                    O=CC1CCCCO1       4.23469    1.457300    1.150820   2.8905   68.26 -0.2525 -0.0261  0.2265  1032.0205  0.154404 -384.961353 -384.953756 -384.952812 -384.993672  28.292 -1724.917447 -1736.147976 -1746.224515 -1604.814107
14948    gdb_14949                    O=CC1CCCOC1       4.33772    1.351200    1.110930   2.8718   68.81 -0.2454 -0.0274  0.2180  1060.4843  0.154862 -384.957830 -384.950227 -384.949283 -384.990360  28.147 -1722.706733 -1733.933496 -1744.010036 -1602.735797
14949    gdb_14950                    C1COCCC1C=O       4.46294    1.320320    1.098180   1.5637   68.69 -0.2455 -0.0240  0.2215  1065.6053  0.154952 -384.959021 -384.951467 -384.950523 -384.991374  28.076 -1723.454096 -1734.711607 -1744.788147 -1603.372091
14950    gdb_14951                    O=CC1CCOCO1       4.58063    1.470110    1.175260   1.9601   61.04 -0.2598 -0.0337  0.2260   978.0548  0.130759 -420.883085 -420.875811 -420.874867 -420.915166  26.489 -1539.470340 -1549.125821 -1558.016368 -1432.332591
14951    gdb_14952                    O=CC1COCCN1       4.10957    1.539370    1.246000   1.4534   65.64 -0.2164 -0.0317  0.1847   967.0870  0.143541 -400.996064 -400.988712 -400.987767 -401.027829  27.498 -1598.094741 -1608.589829 -1618.072745 -1484.021134
14952    gdb_14953                    O=CC1COCCO1       4.41857    1.505860    1.187390   2.5816   61.47 -0.2475 -0.0346  0.2129   974.1686  0.130490 -420.874541 -420.867193 -420.866249 -420.906677  26.705 -1534.108903 -1543.717948 -1552.608496 -1427.005667
14953    gdb_14954                  C1C(COCO1)C=O       4.59618    1.383780    1.140820   2.2988   61.60 -0.2571 -0.0385  0.2186  1004.0929  0.131262 -420.878411 -420.871133 -420.870189 -420.910692  26.342 -1536.537363 -1546.190334 -1555.080881 -1429.525115
14954    gdb_14955                  C1COC(OC1)C=O       4.59302    1.465750    1.197260   3.8651   61.38 -0.2586 -0.0343  0.2243   983.6150  0.130636 -420.880208 -420.872836 -420.871892 -420.912510  26.722 -1537.664996 -1547.258981 -1556.149529 -1430.665927
14955    gdb_14956                  C1CCN(CC1)C=O       3.90044    1.541210    1.222000   3.9533   73.35 -0.2367  0.0334  0.2701  1014.9529  0.168576 -365.112825 -365.105424 -365.104480 -365.144676  28.332 -1807.696552 -1819.938625 -1830.608160 -1680.561973
14956    gdb_14957                    C1COCCN1C=O       4.23130    1.543870    1.237280   2.8040   66.53 -0.2378  0.0260  0.2638   965.5938  0.144612 -401.027229 -401.020086 -401.019141 -401.058923  26.736 -1617.651059 -1628.277296 -1637.760212 -1503.532899
14957    gdb_14958                   CN=C1CC=CCO1       4.44187    1.596910    1.223590   2.8661   72.76 -0.2386  0.0089  0.2475   992.0736  0.142271 -363.874789 -363.866699 -363.865755 -363.908574  28.434 -1658.669439 -1668.702053 -1678.185597 -1546.119425
14958    gdb_14959                   CN=C1OCCC=C1       4.66058    1.568060    1.219190   2.9043   76.63 -0.2345 -0.0262  0.2084   997.5099  0.143328 -363.883330 -363.875706 -363.874761 -363.915617  27.938 -1664.028994 -1674.354027 -1683.836943 -1550.538971
14959    gdb_14960                    CN=C1CCCCO1       4.18442    1.519360    1.189280   2.6447   75.08 -0.2388  0.0258  0.2646  1049.9905  0.166903 -365.084709 -365.076687 -365.075742 -365.117403  29.615 -1790.053509 -1801.905899 -1812.574807 -1663.447920
14960    gdb_14961                    CN=C1CCOCO1       4.52029    1.531810    1.212400   1.4367   67.66 -0.2475  0.0164  0.2639   997.2566  0.143251 -401.006678 -400.998987 -400.998042 -401.039067  27.853 -1604.755121 -1615.037484 -1624.520400 -1491.073081
14961    gdb_14962                    CN=C1CNCCO1       4.33007    1.526980    1.196980   2.4110   71.52 -0.2231  0.0216  0.2447  1024.3712  0.155679 -381.119628 -381.111688 -381.110744 -381.152353  28.953 -1663.361324 -1674.375990 -1684.452529 -1543.152563
14962    gdb_14963                    CN=C1COCCO1       4.48649    1.536070    1.203930   2.3796   68.11 -0.2425  0.0188  0.2613  1003.2212  0.142879 -400.997649 -400.989829 -400.988884 -401.030295  28.070 -1599.089342 -1609.290756 -1618.773672 -1485.568572
14963    gdb_14964                    CCC1=CCCCC1       3.89410    1.337940    1.107630   0.1974   84.70 -0.2248  0.0343  0.2590  1174.0766  0.202163 -313.102633 -313.094246 -313.093302 -313.135514  32.172 -2086.238384 -2100.528647 -2112.977170 -1940.257828
14964    gdb_14965                    CCC1=CCCOC1       4.09856    1.374100    1.137120   1.2337   77.81 -0.2339  0.0263  0.2602  1116.9307  0.178093 -349.018141 -349.009950 -349.009006 -349.051010  30.648 -1896.885661 -1909.521182 -1920.783714 -1764.012513
14965    gdb_14966                    CCC1=CCOCC1       4.18964    1.344030    1.125480   1.3927   77.73 -0.2331  0.0265  0.2596  1120.9019  0.178117 -349.018398 -349.010248 -349.009304 -349.051140  30.601 -1897.046931 -1909.708180 -1920.970711 -1764.094089
14966    gdb_14967                    CCC1=NCCCO1       4.31485    1.467970    1.154750   1.7878   73.13 -0.2382  0.0350  0.2732  1077.6962  0.166753 -365.093094 -365.084990 -365.084046 -365.126100  29.725 -1795.315172 -1807.116106 -1817.785641 -1668.905366
14967    gdb_14968                  C1CCC(=CC1)CO       4.07178    1.360940    1.070410   1.4029   77.45 -0.2231  0.0383  0.2614  1131.8455  0.178515 -349.022903 -349.014682 -349.013738 -349.055576  30.978 -1899.873859 -1912.490555 -1923.753086 -1766.877719
14968    gdb_14969                  C1COCC(=C1)CO       4.30788    1.390470    1.098250   1.6189   70.46 -0.2326  0.0295  0.2621  1073.4573  0.154473 -384.937590 -384.929605 -384.928660 -384.970129  29.416 -1710.005951 -1720.993006 -1731.068918 -1590.040663
14969    gdb_14970                    C1COCC=C1CO       4.39278    1.368720    1.088260   2.4380   70.52 -0.2314  0.0304  0.2618  1078.3369  0.154406 -384.938736 -384.930740 -384.929796 -384.971284  29.422 -1710.725076 -1721.705228 -1731.781768 -1590.765435
14970    gdb_14971                  C1CN=C(OC1)CO       4.38174    1.510300    1.176660   4.0515   65.92 -0.2536  0.0215  0.2751  1009.2899  0.143840 -401.016873 -401.009333 -401.008389 -401.048889  27.902 -1611.152575 -1621.529692 -1631.013235 -1497.236474
14971    gdb_14972                    CCC1CC=CCO1       4.18595    1.458090    1.147950   1.0297   76.67 -0.2419  0.0257  0.2675  1087.1671  0.177771 -349.019728 -349.011638 -349.010694 -349.052148  30.676 -1897.881518 -1910.580417 -1921.842949 -1764.726618
14972    gdb_14973                    CCC1CCC=CC1       4.02631    1.339480    1.076130   0.2492   83.43 -0.2344  0.0336  0.2679  1173.0969  0.202108 -313.098611 -313.090329 -313.089385 -313.131151  32.069 -2083.714543 -2098.070694 -2110.519217 -1937.520006
14973    gdb_14974                    CCC1CCN=CO1       4.45022    1.432490    1.152710   2.3149   72.40 -0.2443  0.0290  0.2733  1068.8697  0.167050 -365.088566 -365.080659 -365.079715 -365.120956  29.435 -1792.473811 -1804.398364 -1815.067900 -1665.677460
14974    gdb_14975                    CCC1COC=NC1       4.34916    1.390210    1.117810   2.3548   71.66 -0.2433  0.0291  0.2724  1085.5556  0.167265 -365.082669 -365.074725 -365.073781 -365.115181  29.374 -1788.773390 -1800.674726 -1811.344262 -1662.053595
14975    gdb_14976                    COC1CC=CCO1       4.37993    1.548630    1.208460   1.4468   70.01 -0.2454  0.0218  0.2672  1009.9210  0.154161 -384.940499 -384.932705 -384.931761 -384.972680  28.871 -1711.831374 -1722.938284 -1733.014823 -1591.641438
14976    gdb_14977                    COC1CCC=CC1       4.19265    1.414210    1.131160   0.9274   76.83 -0.2395  0.0288  0.2683  1094.9181  0.178173 -349.014669 -349.006588 -349.005644 -349.047191  30.471 -1894.706950 -1907.411497 -1918.674028 -1761.616056
14977    gdb_14978                    COC1CCN=CO1       4.68247    1.512550    1.209120   2.0682   65.81 -0.2516  0.0254  0.2769   994.5817  0.143259 -401.008658 -401.000994 -401.000050 -401.040955  27.735 -1605.997589 -1616.296894 -1625.780438 -1492.257818
14978    gdb_14979                    COC1COC=NC1       4.55723    1.460100    1.174780   2.4493   65.25 -0.2447  0.0243  0.2690  1011.9131  0.143212 -400.995984 -400.988194 -400.987250 -401.028581  27.841 -1598.044540 -1608.264779 -1617.748322 -1484.493021
14979    gdb_14980                    OCC1CC=CCO1       4.26453    1.495000    1.163560   2.2964   69.27 -0.2491  0.0185  0.2676  1022.6571  0.154976 -384.942682 -384.935073 -384.934129 -384.974584  28.947 -1713.201226 -1724.424225 -1734.500764 -1592.836215
14980    gdb_14981                    OCC1CCC=CC1       4.10605    1.366680    1.091940   1.4780   76.33 -0.2330  0.0344  0.2675  1108.5736  0.178691 -349.020239 -349.012185 -349.011240 -349.052548  30.791 -1898.202175 -1910.923665 -1922.185569 -1764.977622
14981    gdb_14982                    OCC1CCN=CO1       4.53949    1.459550    1.165100   1.1957   64.97 -0.2512  0.0209  0.2721  1006.8511  0.144055 -401.010248 -401.002764 -401.001819 -401.042214  27.843 -1606.995328 -1617.407585 -1626.890501 -1493.047851
14982    gdb_14983                    OCC1COC=NC1       4.43862    1.428780    1.137150   2.9346   64.72 -0.2451  0.0288  0.2739  1018.8836  0.143872 -401.004038 -400.996360 -400.995416 -401.036223  28.049 -1603.098497 -1613.389017 -1622.872561 -1489.288445
14983    gdb_14984                    CCC1CCCC=C1       4.14545    1.313840    1.072340   0.2479   84.26 -0.2342  0.0300  0.2642  1185.2534  0.202208 -313.097851 -313.089559 -313.088615 -313.130517  32.055 -2083.237636 -2097.587512 -2110.036036 -1937.122166
14984    gdb_14985                    CCC1CCOC=N1       4.51640    1.392210    1.134220   2.0282   72.78 -0.2449  0.0257  0.2705  1081.7036  0.167236 -365.086036 -365.078184 -365.077240 -365.118350  29.348 -1790.886213 -1802.845280 -1813.514815 -1664.042171
14985    gdb_14986                    CCC1COCC=C1       4.41640    1.338360    1.097650   1.2406   77.20 -0.2419  0.0220  0.2639  1128.2815  0.178134 -349.013362 -349.005286 -349.004341 -349.045895  30.522 -1893.886795 -1906.594480 -1917.856384 -1760.802804
14986    gdb_14987                    CCC1OCCC=C1       4.22475    1.447930    1.160970   1.0420   77.51 -0.2420  0.0231  0.2650  1088.3737  0.178016 -349.019068 -349.011014 -349.010070 -349.051514  30.571 -1897.467362 -1910.188852 -1921.451383 -1764.328777
14987    gdb_14988                    COC1CCCC=C1       4.33836    1.383670    1.124040   1.0049   77.60 -0.2384  0.0236  0.2620  1108.8999  0.178178 -349.012516 -349.004411 -349.003466 -349.045137  30.483 -1893.355923 -1906.045410 -1917.307314 -1760.327152
14988    gdb_14989                    COC1COCC=C1       4.61426    1.414100    1.153420   1.4421   70.60 -0.2432  0.0156  0.2588  1052.3156  0.154174 -384.926646 -384.918780 -384.917836 -384.959064  28.936 -1703.138492 -1714.200221 -1724.276760 -1583.097275
14989    gdb_14990                    COC1OCCC=C1       4.18685    1.609680    1.308830   0.5684   70.02 -0.2511  0.0145  0.2657   975.6667  0.154556 -384.941094 -384.933331 -384.932387 -384.973315  28.754 -1712.204742 -1723.331104 -1733.407644 -1592.039906
14990    gdb_14991                    OCC1CCCC=C1       4.20534    1.347180    1.091650   1.4286   76.92 -0.2329  0.0320  0.2648  1116.4072  0.178835 -349.020029 -349.011985 -349.011040 -349.052371  30.745 -1898.070398 -1910.798163 -1922.060067 -1764.866552
14991    gdb_14992                    OCC1CCOC=N1       4.56093    1.444810    1.160250   3.0475   65.43 -0.2486  0.0143  0.2629  1008.1720  0.144515 -401.011047 -401.003727 -401.002783 -401.042811  27.446 -1607.496708 -1618.011876 -1627.495420 -1493.422474
14992    gdb_14993                    OCC1COCC=C1       4.48603    1.372160    1.117120   2.0926   69.93 -0.2414  0.0236  0.2650  1060.1551  0.154747 -384.934525 -384.926697 -384.925753 -384.966766  29.206 -1708.082636 -1719.168210 -1729.244749 -1587.930350
14993    gdb_14994                    OCC1OCCC=C1       4.25729    1.485670    1.183410   2.5882   69.88 -0.2468  0.0147  0.2615  1021.5249  0.155178 -384.942162 -384.934571 -384.933627 -384.974136  28.889 -1712.874922 -1724.109215 -1734.185755 -1592.555091
14994    gdb_14995                     CCC1CCCCC1       3.80739    1.280750    1.037290   0.0331   85.13 -0.2852  0.0864  0.3717  1239.6055  0.225971 -314.307207 -314.298651 -314.297707 -314.339993  33.540 -2214.267790 -2230.229109 -2243.863625 -2054.856659
14995    gdb_14996                     CCC1CCCCO1       3.99234    1.380460    1.106920   1.1829   78.60 -0.2419  0.0892  0.3310  1153.6552  0.201949 -350.229994 -350.221684 -350.220740 -350.262560  32.024 -2029.482705 -2043.820658 -2056.269182 -1883.048460
14996    gdb_14997                     CCC1CCCOC1       3.96693    1.322630    1.069370   1.3390   78.20 -0.2412  0.0858  0.3270  1177.8341  0.202151 -350.224120 -350.215814 -350.214870 -350.256766  31.929 -2025.796717 -2040.137181 -2052.585704 -1879.412673
14997    gdb_14998                     CCC1CCOCC1       4.09026    1.287380    1.053650   1.3563   78.24 -0.2431  0.0877  0.3309  1185.0079  0.202202 -350.224505 -350.216242 -350.215298 -350.257062  31.861 -2026.038308 -2040.405754 -2052.854278 -1879.598415
14998    gdb_14999                     CCC1CCOCO1       4.29887    1.389870    1.126700   1.7359   71.26 -0.2581  0.0916  0.3497  1100.0305  0.178415 -386.152934 -386.144961 -386.144016 -386.185262  30.188 -1844.793629 -1857.565319 -1868.827224 -1711.324975
14999    gdb_15000                     CCC1COCCO1       4.22982    1.404070    1.131370   0.2079   71.68 -0.2326  0.0923  0.3249  1098.2556  0.178170 -386.144637 -386.136596 -386.135652 -386.177027  30.381 -1839.587187 -1852.316207 -1863.578738 -1706.157438
15000    gdb_15001                     CCC1COCOC1       4.20977    1.350040    1.095980   1.9434   70.68 -0.2558  0.0809  0.3368  1119.5121  0.178700 -386.146800 -386.138824 -386.137880 -386.179218  30.080 -1840.944489 -1853.714297 -1864.976828 -1707.532310
15001    gdb_15002                     CCC1OCCCO1       4.18744    1.454530    1.160740   1.5795   71.56 -0.2565  0.0938  0.3503  1085.0671  0.178231 -386.156023 -386.148033 -386.147088 -386.188352  30.314 -1846.732004 -1859.493027 -1870.754931 -1713.263977
15002    gdb_15003                     COC1CCCCC1       3.96380    1.348390    1.088820   1.0820   78.51 -0.2435  0.0844  0.3279  1160.1243  0.202010 -350.223585 -350.215218 -350.214274 -350.256376  31.954 -2025.461000 -2039.763185 -2052.211709 -1879.167944
15003    gdb_15004                     COC1CCCCO1       4.16157    1.462960    1.163560   1.5066   71.88 -0.2472  0.0906  0.3378  1074.7376  0.178305 -386.150793 -386.142769 -386.141825 -386.183133  30.246 -1843.450132 -1856.189820 -1867.452351 -1709.989008
15004    gdb_15005                     COC1CCCOC1       4.14662    1.386710    1.121400   0.5822   71.59 -0.2359  0.0864  0.3222  1101.7657  0.178167 -386.139040 -386.130869 -386.129925 -386.171879  30.370 -1836.075019 -1848.722463 -1859.984994 -1702.927022
15005    gdb_15006                     COC1CCOCC1       4.27825    1.355840    1.106170   1.6490   71.66 -0.2481  0.0856  0.3338  1106.0687  0.178217 -386.140266 -386.132201 -386.131257 -386.172785  30.281 -1836.844345 -1849.558305 -1860.820836 -1703.495545
15006    gdb_15007                     COC1COCCO1       4.40961    1.489000    1.190110   1.2242   65.02 -0.2376  0.0933  0.3308  1021.3122  0.154413 -422.064151 -422.056350 -422.055406 -422.096388  28.678 -1652.748264 -1663.850154 -1673.926693 -1532.337445
15007    gdb_15008                     COC1COCOC1       4.39988    1.417940    1.150560   1.4809   64.13 -0.2456  0.0793  0.3249  1045.0296  0.154648 -422.060225 -422.052364 -422.051420 -422.092840  28.571 -1650.284664 -1661.348903 -1671.425442 -1530.111043
15008    gdb_15009                   C1CCC(CC1)CO       3.87012    1.308220    1.052980   1.2696   78.00 -0.2613  0.0796  0.3409  1172.3645  0.202521 -350.229110 -350.220774 -350.219830 -350.261641  32.280 -2028.927987 -2043.249625 -2055.698149 -1882.471779
15009    gdb_15010                     OCC1CCCCO1       4.04950    1.414840    1.122850   2.6143   71.13 -0.2542  0.0835  0.3378  1086.7798  0.179162 -386.153140 -386.145316 -386.144372 -386.185168  30.304 -1844.922896 -1857.788085 -1869.050617 -1711.265989
15010    gdb_15011                     OCC1CCCOC1       4.03327    1.355300    1.087110   2.5846   71.11 -0.2407  0.0736  0.3143  1110.1891  0.178730 -386.145735 -386.137667 -386.136723 -386.178098  30.636 -1840.276192 -1852.988269 -1864.250800 -1706.829500
15011    gdb_15012                     C1COCCC1CO       4.16469    1.314510    1.069740   2.0483   71.15 -0.2434  0.0757  0.3190  1118.1573  0.178759 -386.146222 -386.138180 -386.137236 -386.178543  30.594 -1840.581788 -1853.310181 -1864.572712 -1707.108742
15012    gdb_15013                     OCC1CCOCO1       4.36752    1.420890    1.141840   1.7309   63.89 -0.2616  0.0874  0.3490  1034.8976  0.155570 -422.075352 -422.067841 -422.066897 -422.107175  28.515 -1659.776993 -1671.060860 -1681.137399 -1539.106385
15013    gdb_15014                     OCC1COCCO1       4.29700    1.436470    1.146930   1.7038   64.24 -0.2426  0.0785  0.3212  1032.6151  0.155299 -422.066434 -422.058859 -422.057915 -422.098307  28.707 -1654.180867 -1665.424574 -1675.501113 -1533.541635
15014    gdb_15015                   C1C(COCO1)CO       4.28359    1.384130    1.114400   3.0302   63.68 -0.2569  0.0668  0.3236  1052.2742  0.155230 -422.067467 -422.059724 -422.058780 -422.099636  28.795 -1654.829084 -1665.967369 -1676.043909 -1534.375594
15015    gdb_15016                   C1COC(OC1)CO       3.89328    1.560470    1.314880   1.5756   64.53 -0.2526  0.0748  0.3275   979.0811  0.154400 -422.069681 -422.061772 -422.060828 -422.102072  29.087 -1656.218389 -1667.252507 -1677.329047 -1535.904206
15016    gdb_15017                 C#CC(C#C)C1CC1       2.46791    1.833250    1.108030   0.7433   75.94 -0.2610  0.0357  0.2967  1057.1007  0.127845 -309.378019 -309.369542 -309.368598 -309.411022  31.501 -1632.564437 -1641.466908 -1650.357455 -1526.773323
15017    gdb_15018                 C#CC(C#C)C1CN1       2.75121    1.829860    1.258240   1.5896   71.73 -0.2477  0.0235  0.2712   967.1181  0.116887 -325.418020 -325.409805 -325.408861 -325.450671  30.283 -1509.061254 -1517.238951 -1525.536502 -1409.426630
15018    gdb_15019                 C#CC(C#C)C1CO1       2.70045    1.887230    1.262510   1.8359   68.30 -0.2628  0.0263  0.2892   951.0832  0.103913 -345.297539 -345.289365 -345.288421 -345.330302  29.595 -1445.729280 -1453.044153 -1460.748708 -1352.902501
15019    gdb_15020                 C#CC(C#C)N1CC1       2.48554    1.990770    1.158310   1.4074   73.17 -0.2468  0.0192  0.2659  1004.6289  0.115815 -325.407464 -325.399180 -325.398236 -325.440256  30.470 -1502.437269 -1510.571668 -1518.869219 -1402.891123
15020    gdb_15021                 C#CC(C#N)C1CC1       2.50612    1.832050    1.114950   3.9205   70.89 -0.2839  0.0148  0.2987  1032.3295  0.117557 -325.485106 -325.476979 -325.476035 -325.518008  29.393 -1551.158322 -1559.391240 -1567.688792 -1451.681203
15021    gdb_15022                 C#CC(C#N)C1CN1       2.82230    1.829680    1.271570   2.9217   66.76 -0.2629  0.0028  0.2657   942.1723  0.106455 -341.523388 -341.515487 -341.514542 -341.555988  28.268 -1426.576451 -1434.062005 -1441.765933 -1333.287198
15022    gdb_15023                 C#CC(C#N)C1CO1       2.77280    1.892800    1.279150   4.0798   63.37 -0.2839  0.0051  0.2890   923.9502  0.093572 -361.403315 -361.395484 -361.394540 -361.435944  27.532 -1363.500501 -1370.141429 -1377.252988 -1276.967010
15023    gdb_15024                 C#CC(C#N)N1CC1       2.52228    1.990400    1.165780   4.3178   68.10 -0.2663 -0.0023  0.2640   980.2603  0.105546 -341.513024 -341.505100 -341.504156 -341.545651  28.388 -1420.072947 -1427.544069 -1435.248625 -1326.800637
15024    gdb_15025                 C1CC1C(C#N)C#N       2.52211    1.842650    1.121590   4.6023   65.99 -0.3265 -0.0082  0.3183  1007.9529  0.107213 -341.588612 -341.580850 -341.579905 -341.621275  27.378 -1467.505098 -1475.077876 -1482.781804 -1374.255378
15025    gdb_15026                 C1CN1C(C#N)C#N       2.53976    2.001890    1.173110   5.0958   63.17 -0.2866 -0.0258  0.2608   956.4206  0.095025 -357.615061 -357.607451 -357.606507 -357.647555  26.484 -1335.497912 -1342.276892 -1349.388451 -1248.519517
15026    gdb_15027                 O=CC(C#C)C1CC1       2.35207    1.848520    1.106370   2.3972   71.65 -0.2489 -0.0297  0.2192  1053.5625  0.127805 -346.560184 -346.551648 -346.550704 -346.594017  30.375 -1610.198762 -1619.063581 -1627.954129 -1504.672456
15027    gdb_15028                 O=CC(C#C)C1CN1       2.68930    1.756990    1.203270   2.6450   67.36 -0.2529 -0.0389  0.2140   986.4648  0.116854 -362.599895 -362.591611 -362.590667 -362.633426  29.180 -1486.513600 -1494.647372 -1502.944923 -1387.175160
15028    gdb_15029                 O=CC(C#C)C1CO1       2.59309    1.855090    1.217030   2.5606   63.84 -0.2563 -0.0389  0.2174   963.8301  0.103829 -382.480225 -382.471951 -382.471007 -382.514146  28.518 -1423.690537 -1430.942031 -1438.646586 -1331.334390
15029    gdb_15030                 O=CC(C#C)N1CC1       2.83336    1.741360    1.230030   3.2692   68.01 -0.2472 -0.0351  0.2122   976.3024  0.116017 -362.590710 -362.582372 -362.581427 -362.624152  29.369 -1480.749930 -1488.849816 -1497.146740 -1381.355642
15030    gdb_15031                 O=CC(C#N)C1CC1       2.34389    1.882840    1.115540   3.2196   66.45 -0.2730 -0.0509  0.2221  1025.8983  0.117469 -362.666059 -362.657869 -362.656925 -362.699722  28.347 -1528.032106 -1536.224863 -1544.522415 -1428.776497
15031    gdb_15032                 O=CC(C#N)C1CN1       2.70929    1.780090    1.216670   1.6780   62.35 -0.2697 -0.0597  0.2100   960.4533  0.106321 -378.704083 -378.696092 -378.695148 -378.737578  27.270 -1403.288337 -1410.716788 -1418.421344 -1310.304680
15032    gdb_15033                 O=CC(C#N)C1CO1       2.61306    1.893560    1.234850   2.7906   58.81 -0.2822 -0.0597  0.2225   934.5455  0.093363 -398.584971 -398.577006 -398.576061 -398.618884  26.559 -1340.815423 -1347.371637 -1354.482569 -1254.831630
15033    gdb_15034                 O=CC(C#N)N1CC1       3.08236    1.770220    1.297230   4.0725   62.30 -0.2752 -0.0499  0.2253   924.4465  0.105550 -378.696517 -378.688568 -378.687624 -378.729607  27.325 -1398.540603 -1405.995410 -1413.699966 -1305.302806
15034    gdb_15035                 C1CC1N(C=N)C=O       2.60805    1.852730    1.186550   4.0139   69.16 -0.2426 -0.0249  0.2177  1005.5516  0.130719 -379.924484 -379.916517 -379.915573 -379.957464  28.530 -1541.249328 -1550.469945 -1559.360493 -1434.571543
15035    gdb_15036                 C1CC1C(C=O)C=O       2.20765    1.840780    1.103670   3.2673   66.89 -0.2497 -0.0538  0.1958  1057.4334  0.127669 -383.736135 -383.727565 -383.726621 -383.770830  29.265 -1583.933745 -1592.776602 -1601.667149 -1478.692328
15036    gdb_15037                 O=CC(C=O)C1CN1       2.78073    1.652810    1.178590   1.0428   62.41 -0.2607 -0.0653  0.1954   995.4904  0.116541 -399.770975 -399.762623 -399.761679 -399.805241  28.223 -1457.191987 -1465.282461 -1473.580012 -1358.058743
15037    gdb_15038                 O=CC(C=O)C1CO1       2.66476    1.727710    1.116470   1.4478   58.70 -0.2610 -0.0544  0.2066  1003.0681  0.103592 -419.659322 -419.651028 -419.650083 -419.693716  27.452 -1399.399663 -1406.637980 -1414.341908 -1307.084304
15038    gdb_15039                 C1CN1C(C=O)C=O       2.80106    1.783820    1.158420   2.6323   63.21 -0.2562 -0.0533  0.2029   990.1929  0.115832 -399.771225 -399.763082 -399.762138 -399.804480  28.102 -1457.348864 -1465.570487 -1473.868039 -1357.581209
15039    gdb_15040                 C1CC1N(C=O)C=O       2.64764    1.836690    1.187870   3.3417   64.11 -0.2655 -0.0409  0.2246   986.7854  0.118305 -399.823482 -399.815728 -399.814784 -399.856208  27.533 -1490.140602 -1498.606326 -1506.903878 -1390.040994
15040    gdb_15041                 CN=C(C#N)N1CC1       3.06929    1.758540    1.181830   2.9994   71.73 -0.2577 -0.0508  0.2069   998.2537  0.118158 -358.821554 -358.813342 -358.812397 -358.854559  28.510 -1464.731508 -1472.909833 -1481.206757 -1364.702808
15041    gdb_15042                 CN=C(C=O)N1CC1       3.58077    1.571760    1.161970   2.1825   70.78 -0.2366 -0.0728  0.1638  1022.2208  0.128465 -379.890486 -379.881971 -379.881027 -379.924208  29.392 -1519.915277 -1528.792019 -1537.682567 -1413.703103
15042    gdb_15043                  CCC(C#C)C1CC1       2.73279    1.495020    1.038760   0.6203   80.90 -0.2570  0.0547  0.3116  1184.2997  0.175290 -311.827975 -311.818765 -311.817821 -311.861886  34.098 -1914.230637 -1926.227354 -1937.489886 -1782.267377
15043    gdb_15044                  CCC(C#C)C1CO1       3.00659    1.559400    1.152520   1.6486   73.25 -0.2577  0.0493  0.3070  1079.0901  0.151452 -347.749129 -347.740239 -347.739295 -347.782741  32.193 -1728.420830 -1738.840617 -1748.917156 -1609.384882
15044    gdb_15045                  CCC(C#C)N1CC1       2.30285    1.956790    1.120140   1.1560   77.85 -0.2362  0.0467  0.2829  1088.1382  0.163402 -327.859132 -327.850159 -327.849214 -327.892649  33.090 -1785.177764 -1796.434020 -1807.102928 -1659.344639
15045    gdb_15046                  CCC(C#N)C1CC1       2.80254    1.489340    1.045510   3.9758   75.69 -0.2974  0.0362  0.3336  1159.7785  0.165135 -327.937337 -327.928496 -327.927552 -327.971063  31.971 -1834.252105 -1845.591193 -1856.260728 -1708.550130
15046    gdb_15047                  CCC(C#N)C1CN1       3.15651    1.514690    1.156250   3.1815   71.58 -0.2560  0.0247  0.2806  1075.9037  0.154024 -343.976526 -343.967880 -343.966935 -344.010034  30.881 -1710.239384 -1720.811656 -1730.887568 -1590.777986
15047    gdb_15048                  CCC(C#N)C1CO1       3.09147    1.566930    1.167860   4.0173   68.20 -0.2814  0.0302  0.3116  1051.4950  0.141188 -363.857344 -363.848789 -363.847845 -363.890849  30.124 -1647.722545 -1657.463367 -1666.946911 -1534.996828
15048    gdb_15049                  CCC(C#N)N1CC1       2.28904    1.986410    1.126480   4.2103   72.67 -0.2561  0.0275  0.2836  1063.2497  0.153151 -343.967019 -343.958390 -343.957446 -344.000407  31.034 -1704.273656 -1714.856595 -1724.933135 -1584.736956
15049    gdb_15050                  CNC(C#N)C1CC1       2.86217    1.537310    1.074760   3.1596   72.72 -0.2461  0.0319  0.2779  1118.7264  0.153876 -343.971568 -343.962790 -343.961846 -344.005309  31.324 -1707.128194 -1717.617635 -1727.694174 -1587.813006
15050    gdb_15051                  CNC(C#N)C1CN1       2.69749    1.667630    1.161610   2.7131   68.90 -0.2542  0.0188  0.2731  1045.8515  0.143220 -360.011536 -360.003051 -360.002107 -360.044922  30.041 -1583.604303 -1593.388423 -1602.871967 -1470.443722
15051    gdb_15052                  CNC(C#N)C1CO1       3.09486    1.641640    1.207530   3.1541   65.08 -0.2526  0.0249  0.2775  1008.8375  0.130060 -379.892807 -379.884371 -379.883427 -379.926179  29.419 -1521.371725 -1530.298041 -1539.188588 -1414.939924
15052    gdb_15053                  COC(C#C)C1CC1       2.82158    1.596430    1.090990   0.8030   74.41 -0.2607  0.0387  0.2994  1108.7916  0.151339 -347.739861 -347.730904 -347.729960 -347.773626  32.368 -1722.605076 -1732.982820 -1743.059360 -1603.665138
15053    gdb_15054                  COC(C#C)C1CN1       2.85932    1.608810    1.098060   2.0902   70.83 -0.2497  0.0278  0.2775  1082.0556  0.140098 -363.778046 -363.769214 -363.768270 -363.811868  31.372 -1597.962336 -1607.529338 -1617.012882 -1485.435540
15054    gdb_15055                  COC(C#C)C1CO1       2.89067    1.611140    1.100000   1.5287   67.13 -0.2667  0.0271  0.2938  1065.2999  0.127332 -383.659403 -383.650650 -383.649706 -383.693227  30.630 -1535.783724 -1544.511747 -1553.402295 -1429.995747
15055    gdb_15056                  COC(C#N)C1CC1       2.88376    1.591640    1.097680   3.3282   69.37 -0.2839  0.0191  0.3030  1084.9225  0.141020 -363.847239 -363.838601 -363.837657 -363.880869  30.385 -1641.381566 -1651.070305 -1660.553849 -1528.734288
15056    gdb_15057                  COC(C#N)C1CN1       2.83753    1.726700    1.212240   2.7160   65.40 -0.2581  0.0057  0.2639   999.1081  0.130195 -379.887090 -379.878683 -379.877739 -379.920451  29.205 -1517.784256 -1526.728769 -1535.619317 -1411.345552
15057    gdb_15058                  COC(C#N)C1CO1       2.96816    1.603490    1.107750   4.2193   62.09 -0.2886  0.0061  0.2948  1041.4316  0.116924 -399.765008 -399.756564 -399.755620 -399.798724  28.696 -1453.447641 -1461.480384 -1469.777935 -1353.969267
15058    gdb_15059                  NCC(C#N)N1CC1       2.36644    1.988020    1.139410   4.0738   69.15 -0.2510  0.0280  0.2790  1029.9248  0.142626 -360.009732 -360.001238 -360.000294 -360.042961  30.470 -1582.472276 -1592.250749 -1601.734293 -1469.213177
15059    gdb_15060                  OCC(C#C)C1CC1       2.91709    1.474170    1.043720   1.5497   73.73 -0.2566  0.0457  0.3023  1131.1715  0.152295 -347.750846 -347.742051 -347.741106 -347.784343  32.464 -1729.498263 -1739.977663 -1750.053575 -1610.390152
15060    gdb_15061                  OCC(C#C)C1CN1       3.14534    1.527840    1.156710   1.7245   69.33 -0.2472  0.0325  0.2797  1042.7296  0.141299 -363.790928 -363.782351 -363.781407 -363.824125  31.341 -1606.045907 -1615.772924 -1625.256468 -1493.126918
15061    gdb_15062                  OCC(C#C)C1CO1       2.45383    1.868190    1.192060   1.0811   65.97 -0.2573  0.0478  0.3051  1005.8903  0.127967 -383.670148 -383.661415 -383.660471 -383.703674  30.999 -1542.526309 -1551.266881 -1560.157429 -1436.551334
15062    gdb_15063                  OCC(C#C)N1CC1       2.43847    2.001690    1.399480   1.3828   69.80 -0.2445  0.0408  0.2853   945.4323  0.140536 -363.782148 -363.773546 -363.772602 -363.815345  31.446 -1600.536378 -1610.247707 -1619.731251 -1487.617389
15063    gdb_15064                  OCC(C#N)C1CC1       2.95145    1.475840    1.049440   3.3908   68.50 -0.2790  0.0281  0.3071  1108.4435  0.141955 -363.858867 -363.850372 -363.849427 -363.892304  30.487 -1648.678241 -1658.456714 -1667.939630 -1535.909854
15064    gdb_15065                  OCC(C#N)C1CN1       3.22561    1.526690    1.166560   1.9796   64.29 -0.2617  0.0152  0.2769  1020.3437  0.130760 -379.897425 -379.889092 -379.888148 -379.930672  29.470 -1524.269562 -1533.260511 -1542.151058 -1417.759322
15065    gdb_15066                  OCC(C#N)C1CO1       3.16956    1.579430    1.181050   3.1927   60.91 -0.2837  0.0204  0.3041   995.2756  0.117900 -399.778401 -399.770154 -399.769210 -399.811666  28.724 -1461.851869 -1470.008231 -1478.305782 -1362.090488
15066    gdb_15067                  OCC(C#N)N1CC1       2.58893    1.854870    1.242220   5.1149   65.76 -0.2699  0.0213  0.2911   980.8289  0.130179 -379.890180 -379.882033 -379.881088 -379.923094  29.181 -1519.723259 -1528.830925 -1537.720845 -1413.004058
15067    gdb_15068                  CCC(C=O)C1CC1       2.65507    1.479630    1.042920   2.7342   75.81 -0.2415 -0.0172  0.2243  1180.4325  0.175078 -349.006007 -348.996691 -348.995746 -349.040973  32.997 -1889.271467 -1901.201040 -1912.462944 -1757.714205
15068    gdb_15069                  CCC(C=O)C1CN1       3.00331    1.487380    1.121510   2.0418   71.53 -0.2490 -0.0396  0.2094  1110.1730  0.164151 -365.041608 -365.032626 -365.031682 -365.075841  31.857 -1763.007243 -1774.257225 -1784.926760 -1637.367391
15069    gdb_15070                  CCC(C=O)C1CO1       3.04264    1.516060    1.137130   2.6258   67.95 -0.2523 -0.0273  0.2250  1083.7481  0.151402 -384.926168 -384.917284 -384.916339 -384.960347  31.087 -1702.838543 -1713.261467 -1723.337379 -1583.902369
15070    gdb_15071                  CCC(C=O)N1CC1       2.27173    1.855550    1.103540   2.5286   72.50 -0.2451 -0.0239  0.2212  1097.9873  0.163489 -365.038906 -365.029900 -365.028956 -365.073246  31.897 -1761.311714 -1772.546635 -1783.216171 -1635.739005
15071    gdb_15072                  CCN(C=O)C1CC1       2.42960    1.931730    1.198670   3.5768   72.96 -0.2376  0.0289  0.2666  1046.6605  0.164921 -365.070343 -365.061573 -365.060629 -365.104400  31.553 -1781.038714 -1792.421728 -1803.091263 -1655.288421
15072    gdb_15073                  COC(C=O)C1CC1       2.19980    1.998720    1.124780   2.7918   68.56 -0.2457 -0.0255  0.2202  1065.1442  0.151127 -384.918503 -384.909467 -384.908523 -384.952936  31.384 -1698.028686 -1708.356229 -1718.432769 -1579.251900
15073    gdb_15074                  COC(C=O)C1CN1       2.48501    1.787470    1.174250   2.6509   65.92 -0.2444 -0.0366  0.2078  1033.9033  0.140440 -400.960132 -400.951404 -400.950460 -400.994111  30.128 -1575.547087 -1585.178723 -1594.662266 -1462.862786
15074    gdb_15075                  COC(C=O)C1CO1       3.11418    1.613460    1.195300   2.5781   61.40 -0.2503 -0.0350  0.2152  1012.6796  0.127280 -420.839049 -420.830436 -420.829492 -420.872717  29.522 -1511.837353 -1520.652600 -1529.543147 -1405.695461
15075    gdb_15076                  OCC(C=O)C1CC1       2.73810    1.491570    1.048390   3.0352   68.44 -0.2430 -0.0180  0.2250  1125.7961  0.151872 -384.926774 -384.917785 -384.916841 -384.961250  31.615 -1703.218813 -1713.575849 -1723.652389 -1584.469010
15076    gdb_15077                  OCC(C=O)C1CN1       3.12258    1.513750    1.142110   2.9177   64.40 -0.2487 -0.0355  0.2132  1045.5913  0.140675 -400.962994 -400.954178 -400.953234 -400.997414  30.577 -1577.343018 -1586.919433 -1596.402976 -1464.935448
15077    gdb_15078                  OCC(C=O)C1CO1       3.11559    1.555150    1.159690   3.3343   60.90 -0.2513 -0.0240  0.2272  1018.9517  0.127933 -420.846948 -420.838298 -420.837354 -420.880851  29.797 -1516.794047 -1525.586076 -1534.476623 -1410.799619
15078    gdb_15079                  OCC(C=O)N1CC1       2.66412    1.696650    1.191820   3.9143   65.24 -0.2505 -0.0291  0.2214  1022.2807  0.140353 -400.963028 -400.954449 -400.953505 -400.996976  30.152 -1577.364353 -1587.089488 -1596.573031 -1464.660599
15079    gdb_15080                   CCC(CC)C1CC1       2.53493    1.415940    1.039030   0.0547   85.08 -0.2695  0.0828  0.3523  1265.4459  0.222683 -314.267838 -314.257927 -314.256983 -314.302754  36.631 -2189.563389 -2204.674433 -2218.308948 -2031.488851
15080    gdb_15081                   CCC(CC)C1CO1       2.21123    1.612120    1.016640   1.7043   78.14 -0.2616  0.0843  0.3458  1231.1704  0.198781 -350.192238 -350.182558 -350.181613 -350.226978  34.910 -2005.790475 -2019.268741 -2031.716637 -1860.720435
15081    gdb_15082                   CCC(CO)C1CC1       2.37042    1.548170    1.016830   1.7548   78.09 -0.2540  0.0860  0.3401  1222.5654  0.199594 -350.191985 -350.182434 -350.181490 -350.226319  35.213 -2005.631716 -2019.190930 -2031.639454 -1860.306906
15082    gdb_15083                   CCC(CO)C1CO1       2.63545    1.493890    1.046280   3.2308   71.09 -0.2522  0.0790  0.3312  1169.5412  0.175931 -386.116675 -386.107502 -386.106558 -386.150845  33.168 -1822.040780 -1834.059460 -1845.321991 -1689.727997
15083    gdb_15084                   CCC(CO)N1CC1       2.48084    1.732770    1.092890   1.2036   74.93 -0.2351  0.0817  0.3168  1130.0317  0.187823 -366.227117 -366.217778 -366.216834 -366.261232  34.221 -1879.073190 -1891.876257 -1903.731784 -1739.988331
15084    gdb_15085                   CCC(OC)C1CC1       2.55197    1.553190    1.050760   1.0743   78.72 -0.2457  0.0923  0.3380  1203.4709  0.198803 -350.187383 -350.177751 -350.176807 -350.221785  34.995 -2002.743919 -2016.252305 -2028.700829 -1857.461781
15085    gdb_15086                   CCC(OC)C1CN1       2.86618    1.538090    1.128710   2.4223   74.73 -0.2374  0.0777  0.3151  1135.5927  0.187775 -366.226973 -366.217443 -366.216499 -366.261553  33.939 -1878.982829 -1891.666041 -1903.521569 -1740.189761
15086    gdb_15087                   CCC(OC)C1CO1       2.68109    1.640080    1.131570   2.4511   71.48 -0.2490  0.0830  0.3320  1113.9651  0.174968 -386.107160 -386.097812 -386.096868 -386.141449  33.113 -1816.070032 -1827.978898 -1839.241429 -1683.831923
15087    gdb_15088                   COC(CO)C1CC1       2.48193    1.761300    1.262420   2.1217   71.13 -0.2467  0.0715  0.3181  1053.8505  0.175897 -386.108521 -386.099301 -386.098357 -386.142747  33.196 -1816.924072 -1828.913259 -1840.175790 -1684.646429
15088    gdb_15089                   COC(CO)C1CN1       2.46751    1.660270    1.101410   2.2654   68.21 -0.2361  0.0628  0.2989  1111.1858  0.164096 -402.145294 -402.135891 -402.134947 -402.179884  32.837 -1691.395289 -1702.380461 -1713.049997 -1565.723434
15089    gdb_15090                   COC(CO)C1CO1       2.72115    1.564910    1.133560   3.0927   64.24 -0.2540  0.0690  0.3229  1082.7839  0.151824 -422.030194 -422.021167 -422.020223 -422.064541  31.535 -1631.439941 -1641.772504 -1651.849044 -1512.353166
15090    gdb_15091                   C1CC1C(CO)CO       2.37494    1.568570    1.027360   2.0249   71.01 -0.2483  0.0715  0.3198  1168.4014  0.175779 -386.112427 -386.102915 -386.101971 -386.147032  34.172 -1819.375122 -1831.181076 -1842.443608 -1687.335305
15091    gdb_15092                   OCC(CO)C1CN1       3.29338    1.357760    1.065910   3.7952   67.26 -0.2435  0.0531  0.2965  1121.4160  0.165618 -402.151875 -402.142983 -402.142039 -402.185600  32.403 -1695.524925 -1706.830755 -1717.500291 -1569.310275
15092    gdb_15093                   OCC(CO)C1CO1       2.71597    1.547590    1.098410   2.2752   63.74 -0.2598  0.0692  0.3290  1083.6341  0.152348 -422.035492 -422.026442 -422.025498 -422.069390  32.184 -1634.764484 -1645.082614 -1655.159154 -1515.395957
15093    gdb_15094                   C1CN1C(CO)CO       2.71479    1.731060    1.458090   1.8869   67.23 -0.2302  0.0709  0.3012   962.5183  0.165790 -402.150283 -402.141841 -402.140897 -402.183249  31.627 -1694.525931 -1706.114140 -1716.783675 -1567.835002
15094    gdb_15095                   C#CC#CCC1CC1       8.28942    0.749850    0.710040   1.2528   86.75 -0.2400 -0.0092  0.2308  1549.0017  0.128913 -309.402657 -309.394251 -309.393307 -309.436071  30.668 -1648.025004 -1656.972027 -1665.862575 -1542.491796
15095    gdb_15096                   C#CC#CCC1CN1       8.50975    0.759520    0.718440   1.8663   83.23 -0.2446 -0.0149  0.2297  1510.6245  0.117799 -325.441407 -325.433193 -325.432248 -325.474696  29.588 -1523.736807 -1531.915131 -1540.212055 -1424.502533
15096    gdb_15097                   C#CC#CCC1CO1       8.97583    0.754350    0.715720   2.2330   79.80 -0.2444 -0.0145  0.2298  1498.7277  0.104927 -345.323302 -345.315160 -345.314215 -345.356583  28.879 -1461.895795 -1469.230747 -1476.934675 -1369.394065
15097    gdb_15098                   C#CC#CCN1CC1       5.51570    0.962610    0.880560   0.6043   82.12 -0.2418 -0.0231  0.2188  1279.3350  0.117303 -325.433615 -325.425452 -325.424508 -325.466631  29.566 -1518.847256 -1527.057584 -1535.355136 -1419.441673
15098    gdb_15099                   C1CC1CC#CC#N       8.26647    0.750310    0.710240   5.3797   79.46 -0.2821 -0.0366  0.2455  1515.1250  0.118846 -325.503718 -325.495729 -325.494785 -325.536975  28.298 -1562.837520 -1571.157034 -1579.454586 -1463.583166
15099    gdb_15100                   N#CC#CCC1CN1       8.54957    0.757490    0.716910   5.5442   75.94 -0.2649 -0.0427  0.2222  1480.4049  0.107646 -341.541637 -341.533824 -341.532880 -341.574756  27.286 -1438.027862 -1445.568638 -1453.273193 -1345.064286
15100    gdb_15101                   N#CC#CCC1CO1       8.94546    0.755920    0.716870   6.0138   72.52 -0.2828 -0.0425  0.2403  1463.5323  0.094798 -361.423508 -361.415769 -361.414824 -361.456640  26.563 -1376.171790 -1382.870449 -1389.981381 -1289.953936
15101    gdb_15102                   C1CN1CC#CC#N       9.15765    0.769290    0.730090   5.5179   76.33 -0.2605 -0.0450  0.2155  1460.0342  0.106979 -341.532451 -341.524655 -341.523711 -341.565443  27.233 -1432.263565 -1439.815008 -1447.519563 -1339.220295
15102    gdb_15103                   C#CCC#CC1CC1       5.95916    0.805160    0.744460   0.8080   80.25 -0.2358  0.0394  0.2752  1505.3824  0.128654 -309.390270 -309.381611 -309.380666 -309.425011  30.789 -1640.252050 -1649.040314 -1657.930234 -1535.551546
15103    gdb_15104                   C#CCC#CC1CN1       5.57734    0.831240    0.763470   1.2496   76.35 -0.2356  0.0294  0.2650  1448.8570  0.117505 -325.428954 -325.420425 -325.419481 -325.464313  29.750 -1515.922437 -1523.903096 -1532.200648 -1417.987107
15104    gdb_15105                   C#CCC#CC1CO1       8.42044    0.736560    0.708850   1.4870   73.04 -0.2532  0.0158  0.2691  1525.1894  0.104552 -345.307269 -345.298837 -345.297893 -345.342175  29.006 -1451.834943 -1458.987918 -1466.692473 -1360.352916
15105    gdb_15106                   C1CC1C#CCC#N       6.07974    0.804600    0.745990   4.1235   75.47 -0.2526  0.0193  0.2719  1473.8211  0.118404 -325.497853 -325.489573 -325.488629 -325.532395  28.679 -1559.157180 -1567.294089 -1575.591640 -1460.709175
15106    gdb_15107                   N#CCC#CC1CN1       5.70034    0.830540    0.765050   2.4959   71.66 -0.2493  0.0093  0.2586  1418.1385  0.107230 -341.535706 -341.527574 -341.526630 -341.570310  27.662 -1434.306106 -1441.646707 -1449.351262 -1342.274381
15107    gdb_15108                   N#CCC#CC1CO1       6.48014    0.795630    0.739330   2.5946   67.74 -0.2733 -0.0016  0.2717  1436.0782  0.094285 -361.413852 -361.405815 -361.404871 -361.448346  26.923 -1370.112563 -1376.624224 -1383.735784 -1284.749376
15108    gdb_15109                    C#CCCCC1CC1       7.81210    0.702560    0.674060   0.8036   81.67 -0.2562  0.0586  0.3148  1669.2142  0.175615 -311.827450 -311.818282 -311.817337 -311.861992  33.420 -1913.901195 -1925.924267 -1937.186171 -1782.333893
15109    gdb_15110                    C#CCCCC1CO1       8.04241    0.718250    0.687440   2.0416   74.69 -0.2599  0.0547  0.3146  1597.5180  0.151690 -347.749958 -347.741039 -347.740095 -347.784394  31.649 -1728.941035 -1739.342624 -1749.419163 -1610.422155
15110    gdb_15111                    C#CCCCN1CC1       8.28916    0.729190    0.699350   1.4181   78.69 -0.2348  0.0577  0.2925  1596.6751  0.163951 -327.860700 -327.851746 -327.850802 -327.894957  32.300 -1786.161698 -1797.429877 -1808.099413 -1660.792930
15111    gdb_15112                    C#CCCOC1CC1       8.55021    0.766060    0.736440   0.9835   74.97 -0.2497  0.0541  0.3038  1524.8474  0.151484 -347.744465 -347.735573 -347.734629 -347.778834  31.850 -1725.494128 -1735.912660 -1745.989199 -1606.933205
15112    gdb_15113                    C#CCOCC1CC1       7.73828    0.783980    0.743260   1.2079   75.53 -0.2540  0.0345  0.2884  1514.8432  0.151456 -347.738397 -347.729465 -347.728521 -347.772922  31.679 -1721.686403 -1732.079835 -1742.156374 -1603.223372
15113    gdb_15114                    C#CCOCC1CN1       7.86432    0.794280    0.751840   2.6116   72.17 -0.2478  0.0287  0.2766  1476.0795  0.140366 -363.777284 -363.768553 -363.767609 -363.811565  30.611 -1597.484174 -1607.114555 -1616.598098 -1485.245405
15114    gdb_15115                    C#CCOCC1CO1       8.53982    0.776960    0.742080   2.5979   68.54 -0.2601  0.0287  0.2888  1476.3076  0.127428 -383.658530 -383.649860 -383.648916 -383.692811  29.939 -1535.235909 -1544.016015 -1552.906562 -1429.734703
15115    gdb_15116                    C1CC1CCCC#N       7.94061    0.700490    0.673000   4.1809   76.64 -0.2862  0.0377  0.3239  1637.4464  0.165468 -327.936514 -327.927732 -327.926788 -327.970875  31.267 -1833.735665 -1845.111776 -1855.781311 -1708.432158
15116    gdb_15117                    N#CCCCC1CO1       8.16835    0.717220    0.687630   5.0337   69.63 -0.2764  0.0337  0.3101  1563.9889  0.141521 -363.858509 -363.849971 -363.849026 -363.892779  29.510 -1648.453593 -1658.205083 -1667.687999 -1536.207920
15117    gdb_15118                    C1CN1CCCC#N       8.44390    0.726360    0.697650   4.5731   73.71 -0.2453  0.0367  0.2820  1566.5393  0.153783 -343.969463 -343.960890 -343.959945 -344.003556  30.156 -1705.807288 -1716.425368 -1726.501280 -1586.712982
15118    gdb_15119                    C1CC1OCCC#N       8.70765    0.763610    0.735340   3.7772   70.01 -0.2636  0.0323  0.2959  1494.4380  0.141217 -363.852506 -363.843974 -363.843030 -363.886730  29.770 -1644.686656 -1654.441911 -1663.925455 -1532.412119
15119    gdb_15120                    C1CC1CNCC#N       6.94163    0.803900    0.778890   4.5321   73.21 -0.2431  0.0247  0.2677  1449.8915  0.154261 -343.968060 -343.959452 -343.958508 -344.002317  30.516 -1704.926893 -1715.523010 -1725.599549 -1585.935499
15120    gdb_15121                    N#CCNCC1CN1       8.11858    0.751490    0.717470   4.7161   70.31 -0.2539  0.0179  0.2717  1514.2796  0.142982 -360.008238 -359.999790 -359.998846 -360.042259  29.456 -1581.534778 -1591.342116 -1600.825660 -1468.772666
15121    gdb_15122                    N#CCNCC1CO1       8.00010    0.770400    0.731450   5.0967   66.67 -0.2536  0.0193  0.2729  1471.1204  0.130263 -379.891292 -379.882930 -379.881986 -379.925345  28.665 -1520.421049 -1529.393800 -1538.284348 -1414.416581
15122    gdb_15123                    C1CC1COCC#N       7.79019    0.784390    0.744000   4.6113   70.55 -0.2802  0.0114  0.2916  1482.5452  0.141196 -363.844574 -363.836007 -363.835062 -363.878958  29.616 -1639.709255 -1649.442547 -1658.925463 -1527.535119
15123    gdb_15124                    N#CCOCC1CN1       7.95883    0.793080    0.751530   5.2922   67.22 -0.2579  0.0054  0.2633  1445.9966  0.130075 -379.882733 -379.874365 -379.873421 -379.916856  28.569 -1515.050199 -1524.019186 -1532.909733 -1409.089657
15124    gdb_15125                    N#CCOCC1CO1       8.62395    0.777120    0.743230   5.4427   63.52 -0.2806  0.0053  0.2859  1443.7759  0.117148 -399.763938 -399.755626 -399.754682 -399.798102  27.886 -1452.776206 -1460.891780 -1469.189332 -1353.578956
15125    gdb_15126                   C1CC1CC#CC=O       8.63887    0.703580    0.674970   4.0336   76.72 -0.2626 -0.0571  0.2054  1609.6568  0.128815 -346.568804 -346.560147 -346.559203 -346.604071  29.378 -1615.607889 -1624.396780 -1633.287328 -1510.981431
15126    gdb_15127                   O=CC#CCC1CN1       8.80451    0.712830    0.683900   3.5487   73.17 -0.2589 -0.0621  0.1968  1568.3331  0.117629 -362.607415 -362.598932 -362.597988 -362.642529  28.371 -1491.232468 -1499.241365 -1507.538917 -1392.887375
15127    gdb_15128                   O=CC#CCC1CO1       9.42512    0.710090    0.680600   4.3063   69.68 -0.2663 -0.0615  0.2048  1553.7685  0.104774 -382.489301 -382.480897 -382.479953 -382.524333  27.656 -1429.385808 -1436.555726 -1444.260282 -1337.726824
15128    gdb_15129                   C1CN1CC#CC=O       9.43174    0.725610    0.695390   3.9549   73.82 -0.2533 -0.0605  0.1928  1546.7642  0.116979 -362.598663 -362.590239 -362.589295 -362.633153  28.309 -1485.740509 -1493.786430 -1502.083981 -1387.003850
15129    gdb_15130                   C1CC1C#CCC=O       8.50100    0.691610    0.669430   3.0323   76.90 -0.2380 -0.0260  0.2119  1634.8364  0.128393 -346.572574 -346.563841 -346.562897 -346.608772  29.679 -1617.973598 -1626.714799 -1635.605346 -1513.931351
15130    gdb_15131                   O=CCC#CC1CN1       6.52373    0.740220    0.705150   1.3399   72.98 -0.2405 -0.0333  0.2072  1541.3085  0.117262 -362.610872 -362.602311 -362.601367 -362.646533  28.665 -1493.401767 -1501.361718 -1509.659270 -1395.399921
15131    gdb_15132                   O=CCC#CC1CO1      10.03805    0.672220    0.658830   2.0856   69.35 -0.2548 -0.0344  0.2204  1610.8646  0.104301 -382.489311 -382.480841 -382.479897 -382.524784  27.930 -1429.392083 -1436.520586 -1444.225141 -1338.009830
15132    gdb_15133                   C1CC1N=CNC=O       5.97228    0.924210    0.842990   1.8316   73.09 -0.2408 -0.0225  0.2183  1330.2545  0.130523 -379.932151 -379.924122 -379.923178 -379.965451  28.563 -1546.060439 -1555.242151 -1564.132698 -1439.583457
15133    gdb_15134                   C1CC1N=COC=O       7.92975    0.876300    0.833510   3.9376   66.49 -0.2568 -0.0296  0.2272  1327.6367  0.117263 -399.799070 -399.790987 -399.790043 -399.832661  27.831 -1474.821853 -1483.081126 -1491.378677 -1375.265040
15134    gdb_15135                    N=COCCC1CO1       9.70878    0.710660    0.691890   2.5209   68.08 -0.2622  0.0221  0.2843  1579.4540  0.140877 -400.967637 -400.958859 -400.957915 -401.002888  29.468 -1580.256542 -1589.856802 -1599.340346 -1468.370432
15135    gdb_15136                    C1CC1CCCC=O       8.38463    0.654640    0.637960   2.8077   76.99 -0.2473 -0.0187  0.2286  1736.9624  0.175530 -349.005089 -348.995915 -348.994971 -349.040359  32.173 -1888.695413 -1900.714093 -1911.976625 -1757.328914
15136    gdb_15137                    O=CCCCC1CO1       8.76623    0.667830    0.650140   2.9657   69.95 -0.2500 -0.0214  0.2286  1662.0002  0.151609 -384.927639 -384.918715 -384.917771 -384.962793  30.415 -1703.761609 -1714.159433 -1724.235972 -1585.437257
15137    gdb_15138                    C1CN1CCCC=O       8.05268    0.688540    0.668160   2.6670   74.03 -0.2395 -0.0202  0.2193  1651.0143  0.163808 -365.038675 -365.029694 -365.028749 -365.073731  31.093 -1761.166759 -1772.417368 -1783.086276 -1636.043347
15138    gdb_15139                    C1CC1OCCC=O       8.31793    0.718740    0.701510   2.7598   70.38 -0.2532 -0.0258  0.2275  1582.9228  0.151226 -384.920701 -384.911775 -384.910831 -384.955857  30.696 -1699.407951 -1709.804520 -1719.881060 -1581.084854
15139    gdb_15140                    C1CC1COCC=O       8.97281    0.713610    0.688550   2.9746   69.99 -0.2555 -0.0264  0.2291  1599.7496  0.151124 -384.919580 -384.910550 -384.909606 -384.954888  30.682 -1698.704514 -1709.035822 -1719.112361 -1580.476798
15140    gdb_15141                    O=CCOCC1CN1       9.21150    0.720880    0.695670   3.0799   66.61 -0.2539 -0.0305  0.2233  1560.5219  0.139952 -400.958374 -400.949519 -400.948574 -400.993527  29.663 -1574.443926 -1583.995868 -1593.478784 -1462.496321
15141    gdb_15142                    O=CCOCC1CO1       9.88792    0.710610    0.688670   3.5628   63.00 -0.2592 -0.0300  0.2292  1555.6512  0.127070 -420.839606 -420.830824 -420.829879 -420.874752  28.964 -1512.186876 -1520.896073 -1529.785993 -1406.972442
15142    gdb_15143                    C1CC1CCNC=O       6.58764    0.777970    0.755890   3.6172   73.60 -0.2487  0.0343  0.2830  1515.1781  0.165667 -365.077445 -365.068595 -365.067651 -365.112451  31.268 -1785.495283 -1796.828096 -1807.497631 -1660.340496
15143    gdb_15144                    O=CNCCC1CO1       6.37873    0.852690    0.805100   2.5690   65.98 -0.2524  0.0282  0.2806  1382.0761  0.141661 -401.000240 -400.991601 -400.990657 -401.035012  29.611 -1600.715218 -1610.402702 -1619.886246 -1488.528532
15144    gdb_15145                    C1CN1CCNC=O       6.39776    0.848510    0.805110   4.5138   70.43 -0.2390  0.0316  0.2706  1410.8667  0.153821 -381.110092 -381.101390 -381.100446 -381.145362  30.232 -1657.377398 -1667.913902 -1677.990441 -1538.765647
15145    gdb_15146                    C1CC1CCOC=O       7.02080    0.738740    0.727920   4.2572   69.89 -0.2764  0.0100  0.2864  1545.2810  0.152874 -384.949203 -384.940535 -384.939591 -384.983993  30.093 -1717.293213 -1727.851679 -1737.928219 -1598.740447
15146    gdb_15147                    O=COCCC1CO1       7.36393    0.754650    0.741980   3.9076   62.95 -0.2784  0.0070  0.2855  1474.9179  0.128833 -420.871272 -420.862829 -420.861885 -420.906044  28.366 -1532.057576 -1540.979499 -1549.870046 -1426.608454
15147    gdb_15148                    C1CN1CCOC=O       3.85627    1.167820    1.006980   5.2009   66.60 -0.2509  0.0181  0.2690  1171.3142  0.141283 -400.982950 -400.974679 -400.973735 -401.016784  28.900 -1589.865588 -1599.783995 -1609.267538 -1477.090298
15148    gdb_15149                   CC#CC#CC1CC1      12.58950    0.619470    0.617320   0.3397   96.22 -0.2162 -0.0013  0.2149  1828.4545  0.129238 -309.418301 -309.409421 -309.408476 -309.453456  30.542 -1657.841755 -1666.491339 -1675.381259 -1553.401040
15149    gdb_15150                   CC#CC#CC1CN1      13.23768    0.620070    0.619070   1.9956   92.65 -0.2225 -0.0137  0.2087  1794.0870  0.118017 -325.456672 -325.447921 -325.446977 -325.491878  29.587 -1533.315731 -1541.157084 -1549.454635 -1435.284393
15150    gdb_15151                   CC#CC#CC1CO1      14.45531    0.613210    0.611850   2.1892   87.98 -0.2334 -0.0213  0.2122  1789.2194  0.104981 -345.334662 -345.325963 -345.325019 -345.371242  28.858 -1469.024297 -1476.009727 -1483.714283 -1378.592720
15151    gdb_15152                    CC#CCCC1CC1       8.26454    0.654500    0.640970   0.1223   84.70 -0.2387  0.0657  0.3044  1802.0895  0.175627 -311.838557 -311.828883 -311.827938 -311.875251  33.517 -1920.870937 -1932.576490 -1943.838394 -1790.654035
15152    gdb_15153                    CC#CCCC1CO1       9.12210    0.659600    0.647210   1.7941   77.58 -0.2428  0.0623  0.3051  1738.8758  0.151689 -347.761059 -347.751637 -347.750693 -347.797319  31.762 -1735.907012 -1745.992964 -1756.069504 -1618.532709
15153    gdb_15154                    CC#CCCN1CC1       8.58904    0.680500    0.665610   1.1549   81.63 -0.2337  0.0636  0.2973  1723.3493  0.163923 -327.872427 -327.862958 -327.862013 -327.909030  32.413 -1793.520496 -1804.465508 -1815.134416 -1669.623864
15154    gdb_15155                    CC#CCOC1CC1       8.45067    0.712830    0.697540   0.8754   78.36 -0.2410  0.0430  0.2839  1658.3229  0.151233 -347.750002 -347.740620 -347.739676 -347.785962  32.030 -1728.968645 -1739.079698 -1749.156237 -1611.406089
15155    gdb_15156                    CN=COCC1CC1      10.08154    0.713430    0.690820   2.8367   77.87 -0.2444  0.0284  0.2728  1663.9541  0.163948 -365.041557 -365.032384 -365.031440 -365.076915  31.739 -1762.975240 -1774.105367 -1784.774903 -1638.041336
15156    gdb_15157                    CN=COCC1CN1      10.70458    0.716810    0.693840   3.8528   74.60 -0.2506  0.0235  0.2741  1630.3250  0.152709 -381.080044 -381.071050 -381.070106 -381.115258  30.728 -1638.522008 -1648.875279 -1658.951818 -1519.875116
15157    gdb_15158                    CN=COCC1CO1       4.82275    1.003630    0.873620   3.3779   69.33 -0.2459  0.0277  0.2735  1318.8750  0.140240 -400.962754 -400.954031 -400.953087 -400.997132  29.928 -1577.192416 -1586.827189 -1596.310732 -1464.758491
15158    gdb_15159                    CCC#CCC1CC1       6.06327    0.720860    0.689700   0.1239   84.59 -0.2394  0.0596  0.2990  1714.6909  0.176044 -311.836839 -311.827391 -311.826446 -311.873224  33.321 -1919.792877 -1931.640247 -1942.902151 -1789.382074
15159    gdb_15160                    CCC#CCC1CN1       7.34008    0.702860    0.677350   1.5488   81.28 -0.2415  0.0532  0.2947  1712.4732  0.164901 -327.876502 -327.867214 -327.866270 -327.913144  32.284 -1796.077595 -1807.136186 -1817.805722 -1672.205436
15160    gdb_15161                    CCC#CCC1CO1       6.96386    0.707420    0.688350   1.5940   77.84 -0.2435  0.0530  0.2966  1681.9326  0.152044 -347.758462 -347.749265 -347.748321 -347.794470  31.583 -1734.277371 -1744.504513 -1754.581052 -1616.744936
15161    gdb_15162                    CCC#CCN1CC1       4.61711    0.903300    0.855720   1.6842   80.32 -0.2325  0.0466  0.2791  1429.9155  0.164564 -327.868963 -327.859808 -327.858864 -327.904149  32.197 -1791.346805 -1802.488855 -1813.158390 -1666.560993
15162    gdb_15163                    C1CC1CC#CCO       7.95087    0.677910    0.651620   1.4309   77.68 -0.2406  0.0342  0.2749  1714.3492  0.152329 -347.751345 -347.742038 -347.741094 -347.788621  32.075 -1729.811390 -1739.969505 -1750.046045 -1613.074635
15163    gdb_15164                    OCC#CCC1CN1       7.70238    0.692010    0.666810   2.8240   73.77 -0.2476  0.0308  0.2784  1658.6441  0.141489 -363.793819 -363.784811 -363.783867 -363.829493  30.944 -1607.860036 -1617.316596 -1626.800140 -1496.495386
15164    gdb_15165                    OCC#CCC1CO1       8.04034    0.687840    0.664350   2.6155   70.34 -0.2522  0.0317  0.2839  1644.8902  0.128630 -383.675908 -383.666977 -383.666033 -383.711545  30.233 -1546.140760 -1554.757086 -1563.647634 -1441.490457
15165    gdb_15166                    C1CN1CC#CCO       4.53976    0.919870    0.857150   0.9441   72.93 -0.2381  0.0293  0.2674  1360.4361  0.141072 -363.786488 -363.777577 -363.776632 -363.821636  30.869 -1603.259767 -1612.777196 -1622.260112 -1491.565048
15166    gdb_15167                    CCN=COC1CC1       5.99684    0.869510    0.800250   2.7610   76.37 -0.2433  0.0281  0.2714  1470.7972  0.163813 -365.040101 -365.031135 -365.030191 -365.074701  31.952 -1762.061587 -1773.321609 -1783.991144 -1636.652031
15167    gdb_15168                    COC=NCC1CC1       4.80940    0.950460    0.834200   2.9426   75.48 -0.2421  0.0282  0.2703  1397.2934  0.164140 -365.036685 -365.027500 -365.026556 -365.071633  31.827 -1759.918016 -1771.040614 -1781.710149 -1634.726833
15168    gdb_15169                    COC=NCC1CN1       4.78681    0.988780    0.858480   1.4827   71.98 -0.2470  0.0214  0.2685  1342.8164  0.153129 -381.077100 -381.068102 -381.067157 -381.111845  30.767 -1636.674621 -1647.025382 -1657.101294 -1517.733428
15169    gdb_15170                    COC=NCC1CO1       4.76390    1.012630    0.868230   2.1187   68.55 -0.2451  0.0219  0.2670  1311.8343  0.140135 -400.958943 -400.949941 -400.948997 -400.994000  30.132 -1574.800979 -1584.260677 -1593.744221 -1462.793132
15170    gdb_15171                    CCCC#CC1CC1       8.23759    0.644810    0.626710   0.1907   86.99 -0.2255  0.0573  0.2828  1858.4337  0.176087 -311.839511 -311.830025 -311.829080 -311.877487  33.347 -1921.469581 -1933.293106 -1944.555010 -1792.057145
15171    gdb_15172                    CCCC#CC1CN1       9.60347    0.628910    0.619010   1.9981   83.53 -0.2277  0.0394  0.2671  1850.3227  0.165022 -327.878489 -327.869180 -327.868236 -327.914547  32.310 -1797.324455 -1808.369869 -1819.039404 -1673.085831
15172    gdb_15173                    CCCC#CC1CO1       7.67702    0.658870    0.636410   2.1481   79.18 -0.2455  0.0295  0.2750  1781.3757  0.151988 -347.757501 -347.748272 -347.747328 -347.793889  31.596 -1733.674335 -1743.881396 -1753.957936 -1616.380353
15173    gdb_15174                    COCC#CC1CC1       8.43004    0.672830    0.652970   0.9099   80.76 -0.2383  0.0371  0.2754  1752.3600  0.152118 -347.746970 -347.737767 -347.736823 -347.782598  31.544 -1727.066038 -1737.289414 -1747.365954 -1609.295149
15174    gdb_15175                    COCC#CC1CN1       8.27325    0.680960    0.660250   1.7988   77.00 -0.2371  0.0236  0.2607  1705.9671  0.140989 -363.785600 -363.776548 -363.775603 -363.821133  30.533 -1602.702539 -1612.131489 -1621.614405 -1491.249411
15175    gdb_15176                    COCC#CC1CO1       8.55301    0.675220    0.653960   1.8244   72.89 -0.2553  0.0146  0.2699  1697.1419  0.127981 -383.664021 -383.655046 -383.654102 -383.699606  29.814 -1538.681561 -1547.270277 -1556.160824 -1433.998627
15176    gdb_15177                    C1CC1C#CCCO       8.20440    0.649160    0.628950   1.5421   79.09 -0.2299  0.0553  0.2852  1770.4159  0.152657 -347.759925 -347.750664 -347.749720 -347.796036  32.080 -1735.195417 -1745.382398 -1755.458938 -1617.727615
15177    gdb_15178                    OCCC#CC1CN1       8.53224    0.648000    0.629220   2.4943   75.52 -0.2316  0.0366  0.2682  1738.5231  0.141553 -363.798803 -363.789710 -363.788766 -363.834496  31.055 -1610.987540 -1620.390763 -1629.874306 -1499.634813
15178    gdb_15179                    OCCC#CC1CO1       9.05185    0.642210    0.624000   0.8650   71.76 -0.2498  0.0248  0.2747  1731.7192  0.128546 -383.677681 -383.668643 -383.667699 -383.714420  30.329 -1547.253334 -1555.802516 -1564.693064 -1443.294545
15179    gdb_15180                    CCOC=NC1CC1      10.61176    0.684310    0.683220   2.7734   80.42 -0.2261  0.0252  0.2512  1712.8795  0.163732 -365.047521 -365.038385 -365.037441 -365.082487  31.982 -1766.717704 -1777.871049 -1788.540585 -1641.537816
15180    gdb_15181                     CCCCCC1CC1       7.98083    0.612180    0.598480   0.1216   86.68 -0.2695  0.0922  0.3617  1969.2406  0.222891 -314.270798 -314.260836 -314.259892 -314.306514  35.974 -2191.420815 -2206.499857 -2220.134372 -2033.848285
15181    gdb_15182                     CCCCCC1CO1       8.34557    0.622340    0.608410   1.6737   79.75 -0.2618  0.0915  0.3532  1893.2141  0.198936 -350.193815 -350.184084 -350.183140 -350.229520  34.226 -2006.780057 -2020.226320 -2032.674843 -1862.315563
15182    gdb_15183                     CCCCCN1CC1       8.37249    0.634800    0.619980   1.0044   83.73 -0.2292  0.0900  0.3192  1887.9855  0.211189 -330.304547 -330.294783 -330.293839 -330.340021  34.879 -2063.994445 -2078.308553 -2091.350073 -1912.647432
15183    gdb_15184                     CCCCOC1CC1       8.30187    0.668210    0.653810   0.9898   80.16 -0.2417  0.0913  0.3330  1805.2190  0.198654 -350.187981 -350.178249 -350.177305 -350.223666  34.496 -2003.119170 -2016.564805 -2029.013328 -1858.642125
15184    gdb_15185                     CCCOCC1CC1       8.31020    0.679350    0.659050   0.7696   80.38 -0.2475  0.0922  0.3396  1789.6618  0.199038 -350.188449 -350.178749 -350.177805 -350.223968  34.257 -2003.412844 -2016.878559 -2029.327083 -1858.831633
15185    gdb_15186                     CCCOCC1CN1       8.51703    0.686020    0.665890   2.4227   76.96 -0.2438  0.0791  0.3229  1748.0204  0.187836 -366.227885 -366.218344 -366.217400 -366.263326  33.250 -1879.555117 -1892.231427 -1904.086954 -1741.302334
15186    gdb_15187                     CCCOCC1CO1       9.06463    0.675440    0.658690   2.3215   73.41 -0.2554  0.0858  0.3411  1745.5864  0.174995 -386.109162 -386.099712 -386.098768 -386.144522  32.537 -1817.326305 -1829.171165 -1840.433696 -1685.760258
15187    gdb_15188                     CCOCCC1CC1       8.34941    0.664280    0.648450   0.9240   80.26 -0.2479  0.0928  0.3407  1808.3592  0.199000 -350.189058 -350.179346 -350.178402 -350.224631  34.293 -2003.794997 -2017.253182 -2029.701706 -1859.247671
15188    gdb_15189                     CCOCCC1CO1       8.87107    0.673420    0.657810   1.1952   73.33 -0.2520  0.0920  0.3440  1738.5981  0.175136 -386.111552 -386.102116 -386.101171 -386.146889  32.517 -1818.826051 -1830.679696 -1841.941600 -1687.245572
15189    gdb_15190                     CCOCCN1CC1       7.06508    0.735900    0.727930   0.9507   76.73 -0.2329  0.0910  0.3240  1637.0349  0.187451 -366.219633 -366.210173 -366.209229 -366.255197  33.187 -1874.376913 -1887.104051 -1898.959578 -1736.201314
15190    gdb_15191                     COCCCC1CC1       8.56212    0.637300    0.621980   0.9473   80.12 -0.2497  0.0912  0.3409  1854.6887  0.199160 -350.183580 -350.173870 -350.172926 -350.219086  34.176 -2000.357502 -2013.816943 -2026.265467 -1855.768134
15191    gdb_15192                     COCCCC1CO1       8.99711    0.647550    0.632440   2.4686   73.18 -0.2526  0.0894  0.3420  1781.0536  0.175173 -386.106283 -386.096807 -386.095863 -386.141724  32.438 -1815.519706 -1827.348251 -1838.610783 -1684.004488
15192    gdb_15193                     COCCCN1CC1       8.98842    0.662220    0.645350   1.8018   77.17 -0.2318  0.0878  0.3196  1774.2584  0.187388 -366.216842 -366.207307 -366.206363 -366.252202  33.102 -1872.625535 -1885.305610 -1897.161137 -1734.321924
15193    gdb_15194                     COCCOC1CC1       5.09908    0.872660    0.824570   1.1799   73.36 -0.2416  0.0907  0.3323  1468.9993  0.174949 -386.099161 -386.089824 -386.088879 -386.134568  32.577 -1811.050587 -1822.966356 -1834.228260 -1679.514033
15194    gdb_15195                     C1CC1CCCCO       8.33458    0.609000    0.595120   1.3879   79.36 -0.2614  0.0813  0.3427  1894.2343  0.199491 -350.190824 -350.181076 -350.180131 -350.226369  34.700 -2004.903178 -2018.338773 -2030.786669 -1860.338282
15195    gdb_15196                     OCCCCC1CO1       8.72984    0.619500    0.605160   1.2033   72.41 -0.2632  0.0791  0.3423  1817.7052  0.175542 -386.113789 -386.104274 -386.103330 -386.149287  32.951 -1820.229789 -1832.033861 -1843.296392 -1688.750338
15196    gdb_15197                     C1CN1CCCCO       8.76912    0.631310    0.616500   1.0683   76.43 -0.2307  0.0803  0.3110  1814.2462  0.187789 -366.224596 -366.215047 -366.214103 -366.259891  33.605 -1877.491240 -1890.162530 -1902.018057 -1739.146841
15197    gdb_15198                     C1CC1OCCCO       8.67388    0.665000    0.650600   2.3213   72.86 -0.2436  0.0777  0.3213  1732.9561  0.175206 -386.107078 -386.097547 -386.096602 -386.142608  33.227 -1816.018576 -1827.812608 -1839.074512 -1684.559206
15198    gdb_15199                     C1CC1COCCO       5.81837    0.801990    0.772470   2.2285   72.84 -0.2593  0.0833  0.3426  1522.9648  0.176219 -386.111539 -386.102387 -386.101443 -386.146670  32.490 -1818.817894 -1830.849751 -1842.112283 -1687.108147
15199    gdb_15200                     OCCOCC1CN1       3.43424    1.314800    1.075810   2.6085   67.92 -0.2431  0.0575  0.3006  1133.9031  0.165613 -402.149355 -402.140565 -402.139621 -402.183510  31.382 -1693.943603 -1705.313438 -1715.982974 -1567.998781
15200    gdb_15201                     OCCOCC1CO1       5.40574    0.865970    0.784670   3.6068   65.83 -0.2615  0.0739  0.3354  1437.1206  0.152158 -422.032050 -422.023156 -422.022212 -422.067001  30.766 -1632.604598 -1643.020620 -1653.097159 -1513.896838
15201    gdb_15202                 CC1C(C#C)C1C#C       2.43105    1.924670    1.472860   0.8815   77.00 -0.2387  0.0299  0.2686   936.3468  0.127570 -309.391649 -309.383012 -309.382068 -309.424451  32.060 -1641.117385 -1649.919454 -1658.810001 -1535.200141
15202    gdb_15203                 CC1C(C#C)C1C#N       2.45371    1.953590    1.495790   4.0344   71.69 -0.2625  0.0110  0.2735   908.2132  0.117402 -325.498804 -325.490575 -325.489630 -325.531382  29.840 -1559.753941 -1567.922853 -1576.219777 -1460.073508
15203    gdb_15204                 CC1C(C#N)C1C#N       2.50490    1.943200    1.504440   6.1156   66.54 -0.3063 -0.0095  0.2968   886.2328  0.107037 -341.602896 -341.595012 -341.594068 -341.635320  27.797 -1476.468436 -1483.964659 -1491.669214 -1383.068742
15204    gdb_15205                 CN1C(C#C)C1C#C       2.58232    1.957870    1.508660   0.8417   73.83 -0.2281  0.0147  0.2428   899.0283  0.115625 -325.420538 -325.412057 -325.411113 -325.453171  31.129 -1510.641321 -1518.652101 -1526.949653 -1410.995402
15205    gdb_15206                 CN1C(C#C)C1C#N       2.59679    1.996290    1.534410   2.8107   68.57 -0.2525 -0.0052  0.2472   870.6930  0.105401 -341.525871 -341.517786 -341.516842 -341.558265  28.975 -1428.134555 -1435.504649 -1443.209204 -1334.716036
15206    gdb_15207                 CN1C(C#N)C1C#N       2.64181    1.996460    1.547510   4.4648   63.48 -0.2802 -0.0266  0.2537   847.9213  0.094967 -357.627970 -357.620208 -357.619264 -357.660226  27.007 -1343.598425 -1350.282024 -1357.393583 -1256.470683
15207    gdb_15208                 NC1C(C#C)C1C#N       2.52606    1.982730    1.530000   3.0774   68.33 -0.2467  0.0074  0.2541   874.6062  0.106481 -341.542373 -341.534294 -341.533350 -341.574756  29.415 -1438.489709 -1445.863567 -1453.568123 -1345.064286
15208    gdb_15209                 NC1C(C#N)C1C#N       2.56021    1.984750    1.539180   5.5536   63.26 -0.2655 -0.0123  0.2532   853.3305  0.095993 -357.645459 -357.637664 -357.636719 -357.677794  27.477 -1354.572930 -1361.235821 -1368.346753 -1267.494761
15209    gdb_15210                 OC1C(C#C)C1C#C       2.51467    2.005230    1.536120   1.0131   69.75 -0.2414  0.0225  0.2639   875.6276  0.103602 -345.313538 -345.305019 -345.304075 -345.346692  30.895 -1455.768797 -1462.867179 -1470.571734 -1363.187374
15210    gdb_15211                 OC1C(C#C)C1C#N       2.55610    2.026180    1.558830   3.9980   64.60 -0.2693  0.0027  0.2720   848.5048  0.093640 -361.419770 -361.411857 -361.410913 -361.452061  28.511 -1373.826161 -1380.415634 -1387.527193 -1287.080572
15211    gdb_15212                 OC1C(C#N)C1C#N       2.56328    2.039670    1.564100   5.4209   59.52 -0.2934 -0.0175  0.2759   828.9390  0.083031 -377.521828 -377.514091 -377.513147 -377.554365  26.679 -1289.264304 -1295.075037 -1301.593601 -1209.050456
15212    gdb_15213                 CC1C(C#C)N1C=O       2.34013    2.177630    1.449640   3.6331   68.96 -0.2534 -0.0004  0.2530   904.2246  0.116390 -362.620455 -362.612147 -362.611203 -362.653173  29.647 -1499.415185 -1507.533897 -1515.831448 -1399.566581
15213    gdb_15214                 CC1C(C#N)N1C=O       2.37704    2.217360    1.479910   5.5275   63.73 -0.2725 -0.0189  0.2536   873.6771  0.105996 -378.724447 -378.716488 -378.715544 -378.756997  27.630 -1416.066930 -1423.515462 -1431.220017 -1322.490278
15214    gdb_15215                 CC1C(C=O)C1C#C       2.61032    1.652500    1.290740   3.0678   72.43 -0.2442 -0.0244  0.2198   997.4276  0.127962 -346.569970 -346.561478 -346.560534 -346.602956  30.795 -1616.339565 -1625.231995 -1634.122542 -1510.281759
15215    gdb_15216                 CC1C(C=O)C1C#N       2.66221    1.659110    1.306640   4.2863   67.03 -0.2636 -0.0412  0.2224   969.6367  0.117621 -362.676022 -362.667874 -362.666930 -362.708877  28.714 -1534.283978 -1542.503091 -1550.800642 -1434.521342
15216    gdb_15217                 CN1C(C=O)C1C#C       2.57810    2.069160    1.665560   1.3708   69.66 -0.2360 -0.0421  0.1939   852.2126  0.115890 -362.597124 -362.588750 -362.587806 -362.629787  29.841 -1484.774773 -1492.852069 -1501.149620 -1384.891655
15217    gdb_15218                 CN1C(C=O)C1C#N       2.60276    2.103610    1.689260   4.3356   64.10 -0.2574 -0.0613  0.1961   826.1925  0.105525 -378.701082 -378.693055 -378.692111 -378.733567  27.832 -1401.405182 -1408.811043 -1416.515599 -1307.787742
15218    gdb_15219                 OC1C(C=O)C1C#C       2.83636    1.650790    1.335100   3.5658   65.31 -0.2466 -0.0266  0.2199   939.3305  0.103945 -382.492457 -382.484110 -382.483166 -382.525493  29.598 -1431.366227 -1438.571913 -1446.276468 -1338.454734
15219    gdb_15220                 OC1C(C=O)C1C#N       2.83023    1.675020    1.341690   4.6991   60.06 -0.2637 -0.0413  0.2225   917.2275  0.093818 -398.597017 -398.589123 -398.588179 -398.629744  27.454 -1348.374396 -1354.975164 -1362.086723 -1261.646378
15220    gdb_15221                 CC1C(C=O)C1C=O       2.60251    1.501290    1.135390   3.4600   68.18 -0.2543 -0.0420  0.2123  1065.3428  0.128125 -383.745281 -383.736842 -383.735898 -383.778660  29.680 -1589.672942 -1598.598003 -1607.488550 -1483.605724
15221    gdb_15222                 CC1C(C=O)N1C=O       2.39231    1.947760    1.306000   4.8315   64.52 -0.2568 -0.0429  0.2138   951.2484  0.116607 -399.798757 -399.790532 -399.789588 -399.831827  28.535 -1474.625442 -1482.795609 -1491.093161 -1374.741697
15222    gdb_15223                 CN1C(C=O)C1C=O       2.70672    2.039360    1.721290   3.3232   63.67 -0.2413 -0.0591  0.1822   829.4798  0.115851 -399.770732 -399.762460 -399.761516 -399.803538  28.656 -1457.039502 -1465.180177 -1473.477728 -1356.990095
15223    gdb_15224                 OC1C(C=O)C1C=O       2.73721    1.529740    1.173530   3.9121   61.02 -0.2531 -0.0435  0.2096  1005.1124  0.104527 -419.667744 -419.659640 -419.658696 -419.700850  28.295 -1404.684544 -1412.042087 -1419.746643 -1311.560953
15224    gdb_15225                  CC1C(CO)C1C#C       2.28114    1.942280    1.338940   1.7529   73.98 -0.2481  0.0399  0.2880   993.9873  0.152035 -347.755797 -347.746815 -347.745871 -347.789250  33.062 -1732.605060 -1742.967116 -1753.043655 -1613.469339
15225    gdb_15226                  CC1C(CO)C1C#N       2.32953    1.921440    1.343120   3.8377   68.60 -0.2736  0.0222  0.2958   974.1445  0.141713 -363.863541 -363.854866 -363.853921 -363.897008  31.020 -1651.611218 -1661.276739 -1670.759655 -1538.861656
15226    gdb_15227                  CCC1C(C#C)N1C       2.37854    1.823730    1.300980   1.1554   78.06 -0.2210  0.0354  0.2564  1039.7119  0.163148 -327.864378 -327.855119 -327.854175 -327.898164  33.753 -1788.469676 -1799.546465 -1810.216000 -1662.805351
15227    gdb_15228                  CCC1C(C#N)N1C       2.42904    1.829830    1.317620   3.0783   72.73 -0.2458  0.0145  0.2603  1012.4336  0.152975 -343.971363 -343.962502 -343.961558 -344.004894  31.614 -1706.999555 -1717.436912 -1727.513452 -1587.552589
15228    gdb_15229                  CCC1C(C)C1C#C       2.26291    1.816640    1.280110   0.8017   81.32 -0.2373  0.0502  0.2875  1071.4350  0.175032 -311.833893 -311.824488 -311.823544 -311.867752  34.666 -1917.944235 -1929.818588 -1941.081120 -1785.948345
15229    gdb_15230                  CCC1C(C)C1C#N       2.31422    1.825540    1.298460   4.0922   75.91 -0.2794  0.0318  0.3112  1042.3511  0.164941 -327.942772 -327.933773 -327.932829 -327.976421  32.444 -1837.662617 -1848.902558 -1859.572093 -1711.912323
15230    gdb_15231                  CCC1C(O)C1C#C       3.06200    1.472920    1.312110   1.0579   74.48 -0.2470  0.0379  0.2849  1036.3497  0.151346 -347.757742 -347.748620 -347.747676 -347.791473  33.313 -1733.825565 -1744.099770 -1754.176309 -1614.864291
15231    gdb_15232                  CCC1C(O)C1C#N       3.06179    1.490560    1.309230   3.8099   69.36 -0.2727  0.0260  0.2987  1014.8742  0.141225 -363.865266 -363.856546 -363.855601 -363.898767  31.160 -1652.693671 -1662.330954 -1671.813870 -1539.965444
15232    gdb_15233                  CCN1C(C)C1C#C       2.30414    1.921650    1.331830   1.0703   78.36 -0.2212  0.0356  0.2568  1025.6134  0.163033 -327.867591 -327.858379 -327.857435 -327.901224  33.817 -1790.485862 -1801.592144 -1812.261680 -1664.725529
15233    gdb_15234                  CCN1C(C)C1C#N       2.92127    1.557550    1.320680   3.1813   73.17 -0.2459  0.0157  0.2616  1021.7575  0.152778 -343.974090 -343.965240 -343.964295 -344.007501  31.728 -1708.710772 -1719.155032 -1729.230944 -1589.188505
15234    gdb_15235                  CN1C(CO)C1C#C       3.04589    1.520870    1.334660   1.1715   71.26 -0.2268  0.0291  0.2559   992.8271  0.139876 -363.783676 -363.774731 -363.773787 -363.817070  32.367 -1601.495212 -1610.991306 -1620.474849 -1488.699842
15235    gdb_15236                  CN1C(CO)C1C#N       3.06664    1.542410    1.352130   3.6471   65.94 -0.2510  0.0085  0.2595   963.8029  0.129578 -379.889901 -379.881308 -379.880364 -379.923133  30.288 -1519.548184 -1528.375981 -1537.266528 -1413.028531
15236    gdb_15237                  CNC1C(N)C1C#N       2.88451    1.613650    1.390760   3.0138   69.60 -0.2229  0.0245  0.2475   974.8973  0.142464 -360.020276 -360.011432 -360.010488 -360.053643  31.651 -1589.088731 -1598.647576 -1608.131119 -1475.916228
15237    gdb_15238                  CNC1C(O)C1C#N       3.09340    1.567480    1.374360   3.8735   66.36 -0.2274  0.0223  0.2497   966.2468  0.129956 -379.899092 -379.890511 -379.889567 -379.932425  30.442 -1525.315619 -1534.150946 -1543.041493 -1418.859345
15238    gdb_15239                  COC1C(C)C1C#C       2.28309    2.030990    1.392790   1.0330   74.94 -0.2276  0.0488  0.2765   983.2233  0.151047 -347.747002 -347.737876 -347.736932 -347.780465  32.983 -1727.086118 -1737.357813 -1747.434352 -1607.956672
15239    gdb_15240                  COC1C(C)C1C#N       2.32153    2.045500    1.410210   4.0995   69.63 -0.2586  0.0299  0.2885   956.4259  0.140811 -363.855756 -363.846984 -363.846039 -363.889126  30.838 -1646.726061 -1656.330713 -1665.813629 -1533.915630
15240    gdb_15241                  COC1C(N)C1C#N       2.36089    2.085890    1.434150   4.5358   66.02 -0.2416  0.0262  0.2677   924.3200  0.129841 -379.896601 -379.887889 -379.886945 -379.929964  30.435 -1523.752494 -1532.505617 -1541.396165 -1417.315045
15241    gdb_15242                  COC1C(O)C1C#C       3.04360    1.648790    1.459180   0.8547   67.80 -0.2321  0.0374  0.2695   938.6209  0.127294 -383.666755 -383.657903 -383.656959 -383.700042  31.652 -1540.397171 -1549.063070 -1557.953617 -1434.272221
15242    gdb_15243                  COC1C(O)C1C#N       3.06843    1.644270    1.419240   5.1036   62.64 -0.2555  0.0244  0.2799   929.8366  0.117371 -399.773628 -399.765304 -399.764360 -399.806621  29.321 -1458.856769 -1466.964812 -1475.262364 -1358.924705
15243    gdb_15244                  NC1C(CO)C1C#N       2.36652    1.933550    1.356600   3.1909   65.28 -0.2464  0.0188  0.2652   946.2287  0.130712 -379.906240 -379.897635 -379.896691 -379.939723  30.697 -1529.801054 -1538.621320 -1547.511868 -1423.438906
15244    gdb_15245                  OCC1C(O)C1C#C       3.12904    1.538710    1.422220   2.4743   66.83 -0.2505  0.0299  0.2804   945.8734  0.128839 -383.679761 -383.671307 -383.670363 -383.712523  31.311 -1548.558553 -1557.474200 -1566.364748 -1442.104161
15245    gdb_15246                  OCC1C(O)C1C#N       3.14851    1.538920    1.388860   3.7536   61.83 -0.2702  0.0183  0.2885   935.0056  0.118304 -399.786527 -399.778267 -399.777323 -399.819483  29.488 -1466.951007 -1475.099211 -1483.396763 -1366.995726
15246    gdb_15247                  CC1C(CO)C1C=O       2.11088    1.785570    1.157290   3.0349   69.55 -0.2487 -0.0272  0.2215  1077.7897  0.152178 -384.930365 -384.921384 -384.920440 -384.964256  32.043 -1705.472198 -1715.834254 -1725.910794 -1586.355302
15247    gdb_15248                  CC1C(CO)N1C=O       2.72416    1.683740    1.270650   4.2572   66.38 -0.2432  0.0121  0.2553   999.0252  0.140473 -400.985887 -400.977003 -400.976059 -401.019522  31.025 -1591.708581 -1601.242326 -1610.725869 -1478.808417
15248    gdb_15249                  CCC1C(C)C1C=O       2.09282    1.762690    1.150540   3.4543   76.75 -0.2407 -0.0159  0.2248  1128.7810  0.175382 -349.010251 -349.000972 -349.000028 -349.044417  33.411 -1891.934615 -1903.887406 -1915.149938 -1759.875346
15249    gdb_15250                  CCC1C(C)N1C=O       2.76456    1.573680    1.217220   3.7416   73.51 -0.2442  0.0112  0.2555  1075.9429  0.163894 -365.066362 -365.057230 -365.056286 -365.100184  32.347 -1778.540601 -1789.696456 -1800.365992 -1652.642843
15250    gdb_15251                  CCC1C(C=O)N1C       2.54675    1.775200    1.408180   1.5051   73.70 -0.2290 -0.0342  0.1948  1000.4869  0.163620 -365.042698 -365.033663 -365.032719 -365.076276  32.383 -1763.691228 -1774.907951 -1785.577487 -1637.640358
15251    gdb_15252                  CCC1C(O)C1C=O       3.22624    1.301050    1.108360   2.8409   70.15 -0.2408 -0.0183  0.2225  1128.6634  0.151868 -384.934145 -384.925184 -384.924240 -384.968095  32.033 -1707.844182 -1718.218788 -1728.295328 -1588.764309
15252    gdb_15253                  CCN1C(C)C1C=O       2.82170    1.611990    1.419600   1.5591   74.25 -0.2289 -0.0335  0.1954  1006.0204  0.163437 -365.045391 -365.036380 -365.035436 -365.078817  32.501 -1765.381110 -1776.612893 -1787.282429 -1639.234858
15253    gdb_15254                  CN1C(CO)C1C=O       2.90177    1.593630    1.421560   1.4187   66.49 -0.2375 -0.0428  0.1947   958.5290  0.140184 -400.961307 -400.952481 -400.951537 -400.994683  31.175 -1576.284410 -1585.854550 -1595.338094 -1463.221721
15254    gdb_15255                  COC1C(C)C1C=O       2.27213    1.829210    1.236110   3.0234   70.37 -0.2392 -0.0172  0.2220  1042.2863  0.151353 -384.925448 -384.916406 -384.915462 -384.959288  31.753 -1702.386736 -1712.710514 -1722.787054 -1583.237837
15255    gdb_15256                  COC1C(O)C1C=O       3.30484    1.438100    1.232590   3.7198   63.17 -0.2411 -0.0186  0.2224  1018.6973  0.127800 -420.843974 -420.835280 -420.834336 -420.877499  30.371 -1514.927835 -1523.692253 -1532.582801 -1408.696209
15256    gdb_15257                  OCC1C(O)C1C=O       3.44439    1.311850    1.146270   2.8269   62.70 -0.2478 -0.0259  0.2219  1053.1195  0.128804 -420.855468 -420.846881 -420.845937 -420.889283  30.450 -1522.140424 -1530.971985 -1539.862533 -1416.090775
15257    gdb_15258                   CC1C(CO)C1CO       3.34718    1.190420    1.044080   1.9483   70.94 -0.2622  0.0543  0.3164  1189.5189  0.175857 -386.112831 -386.103178 -386.102234 -386.147450  34.578 -1819.628635 -1831.346111 -1842.608642 -1687.597604
15258    gdb_15259                   CCC1C(C)C1CC       3.24109    1.180710    1.038330   0.0243   85.68 -0.2563  0.0785  0.3348  1304.9732  0.222433 -314.270427 -314.260264 -314.259320 -314.305469  37.191 -2191.188009 -2206.140921 -2219.775437 -2033.192538
15259    gdb_15260                   CCC1C(C)C1CO       2.40533    1.490080    1.104760   1.3260   78.70 -0.2524  0.0749  0.3273  1194.1178  0.198890 -350.190551 -350.180551 -350.179607 -350.225768  35.957 -2004.731868 -2018.009331 -2030.457854 -1859.961149
15260    gdb_15261                   CCC1C(C)C1OC       2.53654    1.563680    1.181560   1.0557   79.10 -0.2338  0.0796  0.3135  1156.6882  0.198518 -350.186044 -350.176144 -350.175199 -350.220830  35.482 -2001.903685 -2015.243898 -2027.691795 -1856.862509
15261    gdb_15262                   CCC1C(C)N1CC       3.34462    1.232420    1.071690   1.2954   82.72 -0.2101  0.0766  0.2867  1255.6016  0.210331 -330.306016 -330.295938 -330.294994 -330.340999  36.482 -2064.916256 -2079.033326 -2092.074845 -1913.261136
15262    gdb_15263                   CCC1C(CC)N1C       3.49330    1.203600    1.077100   1.3493   82.50 -0.2106  0.0774  0.2880  1255.3988  0.210464 -330.302606 -330.292603 -330.291659 -330.337351  36.385 -2062.776450 -2076.940583 -2089.982103 -1910.971983
15263    gdb_15264                   CCC1C(CO)N1C       2.79401    1.410510    1.118110   2.6288   75.50 -0.2124  0.0687  0.2811  1164.8664  0.186909 -366.222187 -366.212298 -366.211354 -366.257199  35.151 -1875.979571 -1888.437507 -1900.293035 -1737.457587
15264    gdb_15265                   CCC1C(O)C1CC       3.53552    1.188650    1.069970   1.2983   78.79 -0.2441  0.0608  0.3049  1247.2647  0.198828 -350.195377 -350.185477 -350.184533 -350.230396  35.879 -2007.760226 -2021.100440 -2033.548964 -1862.865261
15265    gdb_15266                   CCC1C(O)C1CO       3.61678    1.255210    1.161930   2.4916   71.33 -0.2473  0.0578  0.3051  1136.9544  0.176637 -386.119038 -386.109944 -386.109000 -386.152944  33.596 -1823.523584 -1835.591837 -1846.854368 -1691.045139
15266    gdb_15267                   CCC1C(O)C1OC       3.59943    1.299260    1.177380   1.8016   71.85 -0.2269  0.0666  0.2935  1136.2697  0.175259 -386.108266 -386.098843 -386.097899 -386.142594  33.886 -1816.764057 -1828.625859 -1839.888391 -1684.550421
15267    gdb_15268                   CCN1C(C)C1CO       2.20369    1.840560    1.205200   2.6531   75.82 -0.2132  0.0666  0.2798  1099.8544  0.187093 -366.226287 -366.216625 -366.215681 -366.260472  35.094 -1878.552358 -1891.152739 -1903.008266 -1739.511424
15268    gdb_15269                   CN1C(CO)C1CO       3.64402    1.224020    1.103310   1.0841   68.10 -0.2270  0.0636  0.2905  1131.3485  0.163853 -402.143350 -402.133845 -402.132901 -402.177729  33.726 -1690.175411 -1701.096578 -1711.766113 -1564.371152
15269    gdb_15270                   COC1C(C)C1CO       2.41236    1.762640    1.261800   2.9247   71.49 -0.2445  0.0711  0.3156  1059.2655  0.175878 -386.108732 -386.099376 -386.098432 -386.142737  33.686 -1817.056476 -1828.960322 -1840.222853 -1684.640154
15270    gdb_15271                   COC1C(C)C1OC       2.61683    1.709800    1.291460   1.4815   72.44 -0.2273  0.0740  0.3013  1057.8562  0.174487 -386.097280 -386.087634 -386.086690 -386.131591  33.812 -1809.870243 -1821.592111 -1832.854643 -1677.645939
15271    gdb_15272                   COC1C(O)C1CO       2.97685    1.559210    1.294800   3.2975   63.92 -0.2436  0.0617  0.3054  1011.4985  0.152613 -422.032219 -422.023381 -422.022437 -422.065615  32.018 -1632.710647 -1643.161809 -1653.238349 -1513.027110
15272    gdb_15273                   COC1C(O)C1OC       2.77759    1.763100    1.376150   1.7001   64.93 -0.2234  0.0629  0.2863   981.1805  0.151456 -422.019546 -422.010488 -422.009544 -422.053050  32.173 -1624.758225 -1635.071336 -1645.147875 -1505.142460
15273    gdb_15274                   OCC1C(O)C1CO       3.55052    1.354880    1.258210   3.7389   63.60 -0.2524  0.0501  0.3025  1029.9790  0.153888 -422.040958 -422.032381 -422.031437 -422.074337  31.748 -1638.194448 -1648.809390 -1658.885930 -1518.500244
15274    gdb_15275                   C#CC1CC1CC#N       4.52951    1.156430    1.002930   3.6170   72.14 -0.2611  0.0221  0.2832  1126.8718  0.117845 -325.496490 -325.488435 -325.487490 -325.529473  29.207 -1558.301885 -1566.579984 -1574.876908 -1458.875594
15275    gdb_15276                   C#CC1CN1CC#N       4.81324    1.204870    1.043930   4.1657   69.25 -0.2555  0.0027  0.2582  1075.5724  0.105807 -341.523783 -341.515885 -341.514940 -341.556554  28.271 -1426.824317 -1434.311754 -1442.015682 -1333.642368
15276    gdb_15277                   C#CC1NC1CC#N       4.90256    1.137000    0.993320   4.3567   68.83 -0.2668  0.0149  0.2816  1118.9083  0.106441 -341.534810 -341.526905 -341.525961 -341.567727  28.293 -1433.743858 -1441.226903 -1448.931459 -1340.653526
15277    gdb_15278                   C#CC1OC1CC#N       4.96432    1.153900    1.013890   4.7920   65.03 -0.2823 -0.0021  0.2802  1091.4261  0.093544 -361.414855 -361.407036 -361.406091 -361.447761  27.539 -1370.741955 -1377.390413 -1384.501345 -1284.382284
15278    gdb_15279                   C#CCC1CC1C#C       4.60828    1.138780    0.990590   0.5880   77.37 -0.2455  0.0389  0.2845  1162.7789  0.128045 -309.387925 -309.379482 -309.378538 -309.421066  31.371 -1638.780542 -1647.704347 -1656.594895 -1533.076023
15279    gdb_15280                   C#CCC1CC1C#N       4.71314    1.142040    0.997040   3.8512   71.81 -0.2714  0.0198  0.2912  1134.1544  0.117887 -325.495498 -325.487440 -325.486496 -325.528447  29.161 -1557.679396 -1565.955612 -1574.253164 -1458.231770
15280    gdb_15281                   C#CCC1NC1C#C       4.96795    1.122160    0.982400   1.7318   74.06 -0.2478  0.0299  0.2777  1154.0277  0.116670 -325.426518 -325.418231 -325.417287 -325.459587  30.441 -1514.393825 -1522.526342 -1530.823893 -1415.021500
15281    gdb_15282                   C#CCC1NC1C#N       5.07896    1.124550    0.988310   4.4827   68.60 -0.2697  0.0082  0.2779  1125.9878  0.106349 -341.532270 -341.524338 -341.523394 -341.565165  28.355 -1432.149986 -1439.616088 -1447.320643 -1339.045848
15282    gdb_15283                   C#CCC1OC1C#C       5.04522    1.139030    1.004430   1.8876   70.20 -0.2630  0.0126  0.2756  1124.7789  0.103791 -345.307825 -345.299623 -345.298679 -345.340899  29.670 -1452.183838 -1459.481140 -1467.185695 -1359.552214
15283    gdb_15284                   C#CCC1OC1C#N       5.13580    1.144790    1.011110   3.4214   64.85 -0.2782 -0.0111  0.2672  1096.2234  0.093415 -361.411309 -361.403453 -361.402509 -361.444208  27.626 -1368.516808 -1375.142048 -1382.253607 -1282.152744
15284    gdb_15285                   C#CCN1CC1C#C       2.66872    1.994690    1.417200   0.6967   72.20 -0.2331  0.0255  0.2585   905.2343  0.116129 -325.414872 -325.406617 -325.405673 -325.447555  30.419 -1507.085855 -1515.238452 -1523.536004 -1407.471312
15285    gdb_15286                   C#CCN1CC1C#N       2.65125    2.089080    1.445520   3.0188   67.14 -0.2611  0.0054  0.2665   872.5860  0.105896 -341.521078 -341.513208 -341.512264 -341.553504  28.265 -1425.126905 -1432.631912 -1440.336468 -1331.728465
15286    gdb_15287                   N#CCC1CC1C#N       4.64951    1.157650    1.007570   3.5449   66.62 -0.3088  0.0030  0.3118  1099.8856  0.107633 -341.602497 -341.594815 -341.593871 -341.635267  27.064 -1476.218060 -1483.841039 -1491.545595 -1383.035484
15287    gdb_15288                   N#CCC1NC1C#N       5.02426    1.137900    0.997690   4.3996   63.42 -0.2993 -0.0070  0.2923  1092.3067  0.096056 -357.638969 -357.631406 -357.630461 -357.671708  26.275 -1350.500397 -1357.308870 -1364.419802 -1263.675742
15288    gdb_15289                   N#CCC1OC1C#N       5.07617    1.157070    1.018120   3.7937   59.73 -0.3219 -0.0264  0.2955  1064.8895  0.083101 -377.516597 -377.509108 -377.508164 -377.549334  25.568 -1285.981804 -1291.948160 -1298.466723 -1205.893458
15289    gdb_15290                   N#CCN1CC1C#N       4.90823    1.209940    1.051850   2.7999   63.84 -0.2855 -0.0186  0.2669  1047.5762  0.095467 -357.627521 -357.619971 -357.619027 -357.660097  26.226 -1343.316674 -1350.133304 -1357.244864 -1256.389735
15290    gdb_15291                   O=CC1CC1CC#C       5.81580    0.965830    0.879350   2.7142   72.81 -0.2512 -0.0240  0.2272  1260.9125  0.128238 -346.566073 -346.557702 -346.556758 -346.599500  30.126 -1613.894162 -1622.862521 -1631.753068 -1508.113087
15291    gdb_15292                   O=CC1CC1CC#N       5.77892    0.970050    0.882890   1.3795   67.54 -0.2644 -0.0378  0.2266  1229.5118  0.117993 -362.673262 -362.665267 -362.664323 -362.706514  28.023 -1532.552053 -1540.867175 -1549.164726 -1433.038538
15292    gdb_15293                   O=CC1CN1CC#C       3.06535    1.540870    1.236550   2.8932   68.72 -0.2428 -0.0309  0.2119   988.6963  0.116393 -362.593802 -362.585665 -362.584720 -362.626616  29.222 -1482.690188 -1490.916203 -1499.213127 -1382.901824
15293    gdb_15294                   O=CC1CN1CC#N       6.32191    0.997910    0.910930   2.0255   65.06 -0.2662 -0.0527  0.2135  1183.2970  0.105832 -378.698675 -378.690817 -378.689873 -378.731741  27.191 -1399.894768 -1407.406678 -1415.111234 -1306.641910
15294    gdb_15295                   O=CC1NC1CC#C       6.00049    0.978260    0.890190   2.7013   69.17 -0.2548 -0.0340  0.2208  1234.6235  0.116733 -362.606004 -362.597743 -362.596799 -362.639426  29.347 -1490.347053 -1498.495257 -1506.792809 -1390.940214
15295    gdb_15296                   O=CC1NC1CC#N       5.97355    0.982720    0.894140   2.1521   63.89 -0.2680 -0.0479  0.2201  1203.0601  0.106459 -378.713014 -378.705125 -378.704181 -378.746279  27.254 -1408.892619 -1416.385077 -1424.089632 -1315.764636
15296    gdb_15297                   O=CC1OC1CC#C       6.22178    0.989510    0.905550   2.0877   65.53 -0.2662 -0.0484  0.2178  1206.8357  0.103800 -382.485499 -382.477325 -382.476381 -382.518908  28.611 -1427.000019 -1434.314264 -1442.018820 -1334.322587
15297    gdb_15298                   O=CC1OC1CC#N       6.15868    0.994110    0.908710   2.0974   60.27 -0.2801 -0.0627  0.2174  1176.6582  0.093486 -398.591132 -398.583323 -398.582379 -398.624380  26.552 -1344.681506 -1351.335611 -1358.447171 -1258.280419
15298    gdb_15299                   O=CN1CC1CC#C       3.50841    1.407720    1.119480   3.3631   68.16 -0.2526 -0.0011  0.2515  1042.0758  0.116993 -362.617987 -362.609848 -362.608903 -362.651112  28.881 -1497.866493 -1506.091253 -1514.388177 -1398.273285
15299    gdb_15300                   O=CN1CC1CC#N       3.56032    1.404160    1.121890   4.2555   63.27 -0.2673 -0.0159  0.2513  1017.9687  0.106709 -378.723847 -378.716085 -378.715141 -378.756802  26.803 -1415.690424 -1423.262576 -1430.967131 -1322.367913
15300    gdb_15301                   N=COC1CC1C#C       2.97428    1.681920    1.176070   3.2260   69.61 -0.2473  0.0174  0.2647  1001.7394  0.117005 -362.603821 -362.595709 -362.594765 -362.636777  29.256 -1488.977201 -1497.218904 -1505.516455 -1389.277943
15301    gdb_15302                   N=COC1CC1C#N       3.07947    1.640650    1.170950   5.1381   64.73 -0.2753  0.0018  0.2771   987.4861  0.106642 -378.709807 -378.702022 -378.701077 -378.742755  27.169 -1406.880198 -1414.437916 -1422.141844 -1313.553295
15302    gdb_15303                   O=CCC1CC1C#C       4.26228    1.092030    0.939980   2.5443   72.69 -0.2451 -0.0232  0.2219  1198.6251  0.127914 -346.566012 -346.557561 -346.556616 -346.599811  30.183 -1613.855884 -1622.774042 -1631.663962 -1508.308243
15303    gdb_15304                   O=CCC1CC1C#N       4.37131    1.091130    0.943690   3.8931   67.09 -0.2607 -0.0358  0.2249  1172.0668  0.117695 -362.672785 -362.664692 -362.663747 -362.706480  28.037 -1532.252731 -1540.506357 -1548.803281 -1433.017203
15304    gdb_15305                   O=CCC1NC1C#C       4.52813    1.088660    0.947650   3.0324   69.29 -0.2434 -0.0234  0.2199  1177.1811  0.116623 -362.605057 -362.596780 -362.595835 -362.638743  29.230 -1489.752802 -1497.890966 -1506.187890 -1390.511626
15305    gdb_15306                   O=CCC1NC1C#N       4.65898    1.085950    0.950260   4.3502   63.81 -0.2586 -0.0372  0.2215  1151.6788  0.106256 -378.709965 -378.702016 -378.701072 -378.743580  27.196 -1406.979344 -1414.434151 -1422.138707 -1314.070989
15306    gdb_15307                   O=CCC1OC1C#C       4.62099    1.103580    0.966320   2.8328   65.38 -0.2536 -0.0305  0.2230  1148.2757  0.103740 -382.486223 -382.478024 -382.477080 -382.519932  28.481 -1427.454336 -1434.752893 -1442.457448 -1334.965157
15307    gdb_15308                   O=CCC1OC1C#N       4.74619    1.102530    0.968930   2.9008   60.07 -0.2677 -0.0452  0.2225  1122.8714  0.093315 -398.588878 -398.580994 -398.580050 -398.622538  26.494 -1343.267101 -1349.874143 -1356.985702 -1257.124548
15308    gdb_15309                   O=CCN1CC1C#C       4.17845    1.164800    0.987320   2.4798   68.82 -0.2450 -0.0270  0.2179  1140.6791  0.115802 -362.596543 -362.588211 -362.587266 -362.630278  29.307 -1484.410190 -1492.513841 -1500.810765 -1385.199762
15309    gdb_15310                   O=CCN1CC1C#N       4.26350    1.167530    0.995110   3.5951   63.61 -0.2654 -0.0394  0.2261  1112.3994  0.105512 -378.701251 -378.693285 -378.692340 -378.734748  27.235 -1401.511231 -1408.955370 -1416.659298 -1308.528830
15310    gdb_15311                   O=CNC1CC1C#C       4.46061    1.248030    1.038470   3.2355   70.01 -0.2463  0.0210  0.2673  1088.4150  0.117552 -362.638320 -362.630156 -362.629212 -362.671921  29.341 -1510.625634 -1518.834706 -1527.132258 -1411.331119
15311    gdb_15312                   O=CNC1CC1C#N       4.44075    1.250150    1.046090   1.8825   64.79 -0.2629  0.0053  0.2682  1063.9430  0.107263 -378.744226 -378.736393 -378.735449 -378.778194  27.268 -1428.478430 -1436.006028 -1443.710584 -1335.791586
15312    gdb_15313                   O=COC1CC1C#C       2.95412    1.736680    1.196420   3.8880   64.73 -0.2588  0.0005  0.2594   966.9083  0.104783 -382.506658 -382.498749 -382.497805 -382.539344  28.243 -1440.277482 -1447.758017 -1455.462572 -1347.146361
15313    gdb_15314                   O=COC1CC1C#N       3.07656    1.656330    1.177310   6.0659   59.91 -0.2922 -0.0161  0.2762   962.6699  0.094326 -398.611403 -398.603763 -398.602819 -398.644291  26.216 -1357.401741 -1364.161895 -1371.273455 -1270.774751
15314    gdb_15315                   N=COC1CC1C=O       3.12974    1.406410    1.053410   3.4440   65.32 -0.2539 -0.0298  0.2240  1083.5210  0.117012 -399.783905 -399.775764 -399.774820 -399.817649  28.125 -1465.305679 -1473.528556 -1481.826108 -1365.844875
15315    gdb_15316                   O=CCC1CC1C=O       4.97144    0.945400    0.868800   2.3916   67.52 -0.2544 -0.0366  0.2177  1276.8454  0.127961 -383.743701 -383.735270 -383.734326 -383.778039  29.015 -1588.681478 -1597.611559 -1606.502106 -1483.216040
15316    gdb_15317                   O=CCC1CN1C=O       3.26225    1.443660    1.102250   4.5791   63.49 -0.2589 -0.0398  0.2191  1040.6809  0.116823 -399.794531 -399.786361 -399.785417 -399.828520  27.739 -1471.973589 -1480.178269 -1488.475821 -1372.666525
15317    gdb_15318                   O=CCC1NC1C=O       5.44217    0.935250    0.848420   2.3942   64.12 -0.2545 -0.0476  0.2070  1273.4463  0.116635 -399.783501 -399.775206 -399.774262 -399.817744  28.187 -1465.052165 -1473.178406 -1481.475958 -1365.904488
15318    gdb_15319                   O=CCC1OC1C=O       4.47720    1.164580    1.029140   3.7673   60.43 -0.2566 -0.0590  0.1975  1094.2552  0.103920 -419.662847 -419.654762 -419.653818 -419.696554  27.214 -1401.611633 -1408.981098 -1416.685654 -1308.865175
15319    gdb_15320                   O=CCN1CC1C=O       5.34540    0.963120    0.872270   1.6267   64.77 -0.2547 -0.0461  0.2086  1248.0716  0.115861 -399.773507 -399.765257 -399.764313 -399.807382  28.203 -1458.780840 -1466.935319 -1475.232871 -1359.402240
15320    gdb_15321                   O=CNC1CC1C=O       2.90277    1.593670    1.175540   5.6700   63.79 -0.2475 -0.0228  0.2247  1003.7984  0.117672 -399.814974 -399.806838 -399.805893 -399.849324  28.200 -1484.801756 -1493.027771 -1501.324695 -1385.721222
15321    gdb_15322                   O=COC1CC1C=O       3.28466    1.327420    1.023730   4.2716   60.78 -0.2603 -0.0350  0.2253  1087.4913  0.104667 -419.685652 -419.677657 -419.676713 -419.719410  27.189 -1415.921975 -1423.347917 -1431.052472 -1323.207521
15322    gdb_15323                   CC#CC1CC1C#C       3.08144    1.326630    0.996160   0.5975   80.41 -0.2293  0.0360  0.2653  1187.8015  0.127984 -309.399503 -309.390533 -309.389589 -309.434789  31.535 -1646.045841 -1654.638949 -1663.529497 -1541.687329
15323    gdb_15324                   CC#CC1CC1C#N       3.13519    1.345310    1.012440   3.7779   75.17 -0.2478  0.0173  0.2651  1153.3287  0.117782 -325.507269 -325.498698 -325.497754 -325.542065  29.362 -1565.065804 -1573.020108 -1581.317660 -1466.777187
15324    gdb_15325                   CC#CC1NC1C#C       3.17268    1.300960    0.982890   1.4370   77.06 -0.2358  0.0250  0.2608  1183.5669  0.116536 -325.434897 -325.426093 -325.425148 -325.470222  30.588 -1519.651723 -1527.459817 -1535.756741 -1421.695058
15325    gdb_15326                   CC#CC1NC1C#N       3.22581    1.317670    0.997450   4.3121   71.92 -0.2556  0.0046  0.2602  1150.0381  0.106222 -341.541002 -341.532562 -341.531618 -341.576194  28.506 -1437.629394 -1444.776722 -1452.481277 -1345.966644
15326    gdb_15327                   CC#CC1OC1C#C       3.25123    1.302770    0.989560   2.1408   72.96 -0.2459  0.0094  0.2552  1162.1806  0.103668 -345.316772 -345.308049 -345.307105 -345.352048  29.841 -1457.798161 -1464.768531 -1472.473086 -1366.548312
15327    gdb_15328                   CC#CC1OC1C#N       3.29787    1.325130    1.006640   3.5567   67.98 -0.2669 -0.0124  0.2545  1126.6236  0.093308 -361.420896 -361.412525 -361.411581 -361.456330  27.792 -1374.532737 -1380.834810 -1387.946369 -1289.759408
15328    gdb_15329                   CC#CC1CC1C=O       3.31703    1.144880    0.910020   3.1403   76.03 -0.2381 -0.0191  0.2190  1267.2891  0.128177 -346.580797 -346.571921 -346.570976 -346.616176  30.307 -1623.133605 -1631.785071 -1640.674991 -1518.577428
15329    gdb_15330                   CC#CC1CN1C=O       3.67349    1.186070    0.979710   3.5369   72.33 -0.2477 -0.0017  0.2460  1190.4298  0.116904 -362.629705 -362.621003 -362.620059 -362.665245  29.074 -1505.219643 -1513.091116 -1521.388668 -1407.141869
15330    gdb_15331                   CC#CC1NC1C=O       3.37685    1.147640    0.912280   3.0479   72.27 -0.2424 -0.0281  0.2143  1249.3701  0.116658 -362.617098 -362.608350 -362.607406 -362.652496  29.484 -1497.308638 -1505.151245 -1513.448797 -1399.141757
15331    gdb_15332                   CC#CC1OC1C=O       3.48433    1.147370    0.918190   3.0340   68.50 -0.2561 -0.0419  0.2142  1228.2437  0.103787 -382.497412 -382.488779 -382.487835 -382.532369  28.752 -1434.475534 -1441.501752 -1449.206308 -1342.769486
15332    gdb_15333                   CN=CN1CC1C#N       3.41236    1.433710    1.123410   2.4044   70.77 -0.2565 -0.0079  0.2485  1059.3181  0.118146 -358.821370 -358.813287 -358.812343 -358.854283  28.273 -1464.616046 -1472.875320 -1481.172871 -1364.529616
15333    gdb_15334                    CC#CC1CC1CO       3.62302    1.024560    0.860260   1.3958   78.23 -0.2288  0.0549  0.2837  1361.9532  0.151933 -347.762381 -347.752858 -347.751914 -347.798110  32.827 -1736.736579 -1746.759153 -1756.835692 -1619.029068
15334    gdb_15335                    CC#CC1NC1CO       3.83329    1.018790    0.873460   2.1198   74.49 -0.2367  0.0375  0.2742  1335.6352  0.141081 -363.804683 -363.795505 -363.794561 -363.840179  31.580 -1614.677293 -1624.027177 -1633.510721 -1503.200947
15335    gdb_15336                    CC#CC1OC1CO       3.94882    1.019020    0.876710   2.4173   70.65 -0.2504  0.0227  0.2730  1317.4035  0.128067 -383.686499 -383.677363 -383.676418 -383.721999  30.965 -1552.786708 -1561.274395 -1570.164315 -1448.050436
15336    gdb_15337                    CCC1CC1C#CC       3.51185    1.025060    0.858690   0.1859   85.45 -0.2246  0.0576  0.2823  1420.0067  0.175319 -311.843143 -311.833386 -311.832442 -311.879503  34.105 -1923.748694 -1935.402163 -1946.664695 -1793.322203
15337    gdb_15338                    CCC1NC1C#CC       3.73089    1.010520    0.858100   1.2041   82.09 -0.2315  0.0454  0.2769  1406.8791  0.164015 -327.883175 -327.873585 -327.872641 -327.919292  33.196 -1800.264963 -1811.134046 -1821.803582 -1676.063361
15338    gdb_15339                    CCC1OC1C#CC       3.81591    1.020940    0.872710   2.0192   78.16 -0.2438  0.0302  0.2740  1376.0343  0.151158 -347.766353 -347.756844 -347.755900 -347.802403  32.474 -1739.229045 -1749.260404 -1759.336943 -1621.722964
15339    gdb_15340                    CCN1CC1C#CC       3.78377    1.050390    0.885460   1.4705   82.49 -0.2186  0.0427  0.2614  1366.0224  0.163440 -327.876550 -327.866982 -327.866037 -327.912692  33.152 -1796.107716 -1806.990604 -1817.659512 -1671.921802
15340    gdb_15341                    COC1CC1C#CC       3.68818    1.087040    0.909720   1.0922   78.91 -0.2253  0.0586  0.2839  1327.7204  0.151260 -347.753071 -347.743580 -347.742636 -347.788863  32.461 -1730.894470 -1740.937124 -1751.013664 -1613.226493
15341    gdb_15342                    CCC1CC1CC#C       5.96317    0.890620    0.841610   0.8521   81.65 -0.2552  0.0583  0.3135  1414.4822  0.175339 -311.827403 -311.818129 -311.817185 -311.861744  34.003 -1913.871702 -1925.828259 -1937.090790 -1782.178271
15342    gdb_15343                    CCC1CC1CC#N       5.90927    0.894940    0.846390   4.2759   76.48 -0.2888  0.0383  0.3271  1380.3480  0.165168 -327.936569 -327.927677 -327.926733 -327.970753  31.858 -1833.770178 -1845.077263 -1855.746798 -1708.355602
15343    gdb_15344                    CCC1CN1CC#C       2.94930    1.454990    1.174160   1.0241   77.16 -0.2266  0.0393  0.2658  1104.2211  0.163555 -327.858091 -327.849039 -327.848095 -327.891864  33.077 -1784.524527 -1795.731210 -1806.400746 -1658.852044
15344    gdb_15345                    CCC1CN1CC#N       6.42535    0.928320    0.873150   4.9243   73.48 -0.2492  0.0265  0.2756  1326.8847  0.153136 -343.965789 -343.957031 -343.956087 -343.999846  30.972 -1703.501820 -1714.003810 -1724.080350 -1584.384924
15345    gdb_15346                    CCC1NC1CC#N       6.27068    0.899960    0.858620   4.6483   73.29 -0.2633  0.0375  0.3008  1353.9066  0.153810 -343.980117 -343.971348 -343.970403 -344.014324  31.026 -1712.492769 -1722.987857 -1733.063769 -1593.469999
15346    gdb_15347                    CCC1OC1CC#C       6.15152    0.918350    0.887020   2.0208   74.73 -0.2585  0.0515  0.3100  1344.3132  0.151094 -347.753903 -347.744817 -347.743873 -347.788370  32.443 -1731.416558 -1741.713353 -1751.789892 -1612.917131
15347    gdb_15348                    CCC1OC1CC#N       6.15873    0.919680    0.888070   5.0874   69.65 -0.2811  0.0297  0.3109  1314.8216  0.140875 -363.861483 -363.852782 -363.851838 -363.895744  30.331 -1650.319805 -1659.969010 -1669.452554 -1538.068485
15348    gdb_15349                    CCN1CC1CC#C       3.32792    1.285650    1.014270   1.1783   77.80 -0.2268  0.0509  0.2776  1196.5340  0.163374 -327.861867 -327.852816 -327.851872 -327.895942  33.078 -1786.894001 -1798.101312 -1808.770847 -1661.411026
15349    gdb_15350                    CCN1CC1CC#N       3.35583    1.292490    1.018570   4.0398   72.87 -0.2415  0.0299  0.2714  1168.3825  0.153231 -343.969857 -343.961208 -343.960264 -344.003684  30.933 -1706.054526 -1716.624916 -1726.701455 -1586.793303
15350    gdb_15351                    COC1CC1CC#C       5.52739    0.990160    0.933940   1.5942   74.68 -0.2481  0.0609  0.3090  1276.1506  0.151304 -347.741901 -347.732911 -347.731967 -347.775956  32.336 -1723.885195 -1734.242231 -1744.318770 -1605.127234
15351    gdb_15352                    COC1CC1CC#N       5.40519    1.003040    0.946140   4.6700   69.59 -0.2628  0.0411  0.3039  1237.7961  0.141126 -363.851314 -363.842709 -363.841765 -363.885210  30.194 -1643.938666 -1653.648112 -1663.131656 -1531.458305
15352    gdb_15353                    OCC1CC1CC#C       6.18860    0.890400    0.841030   1.4127   74.51 -0.2582  0.0541  0.3124  1353.7794  0.151860 -347.746400 -347.737334 -347.736389 -347.780570  32.731 -1726.708358 -1737.017703 -1747.093615 -1608.022560
15353    gdb_15354                    OCC1CC1CC#N       6.14942    0.893930    0.845050   4.3292   69.40 -0.2751  0.0339  0.3090  1320.5713  0.141667 -363.855168 -363.846487 -363.845543 -363.889166  30.586 -1646.357085 -1656.018841 -1665.502385 -1533.940730
15354    gdb_15355                    OCC1CN1CC#C       4.25188    1.200090    1.079540   2.8480   71.27 -0.2252  0.0516  0.2768  1120.8967  0.140033 -363.778337 -363.769523 -363.768579 -363.812015  31.741 -1598.144941 -1607.723239 -1617.206782 -1485.527784
15355    gdb_15356                    OCC1CN1CC#N       4.18567    1.212500    1.085680   5.3339   65.83 -0.2474  0.0291  0.2765  1089.6026  0.130172 -379.887342 -379.879087 -379.878142 -379.920589  29.398 -1517.942388 -1526.982283 -1535.872203 -1411.432148
15356    gdb_15357                    OCC1NC1CC#C       6.21132    0.911000    0.876350   1.7713   70.69 -0.2514  0.0512  0.3026  1306.5132  0.141134 -363.792560 -363.783835 -363.782891 -363.826571  31.474 -1607.070002 -1616.704147 -1626.187691 -1494.661805
15357    gdb_15358                    OCC1NC1CC#N       6.20519    0.912790    0.878690   3.0367   65.68 -0.2668  0.0303  0.2971  1275.7954  0.130866 -379.900729 -379.892370 -379.891426 -379.934570  29.389 -1526.342851 -1535.317485 -1544.208033 -1420.205352
15358    gdb_15359                    OCC1OC1CC#C       6.32627    0.920340    0.891270   1.6523   67.15 -0.2641  0.0438  0.3079  1281.1656  0.128057 -383.673880 -383.665181 -383.664237 -383.707947  30.882 -1544.868172 -1553.630080 -1562.520628 -1439.232680
15359    gdb_15360                    OCC1OC1CC#N       6.33263    0.920930    0.891770   3.4906   62.18 -0.2821  0.0219  0.3040  1252.6058  0.117736 -399.780798 -399.772459 -399.771515 -399.814717  28.823 -1463.356008 -1471.454639 -1479.752191 -1364.005018
15360    gdb_15361                    CCC1CC1CC=O       5.72221    0.843450    0.792450   2.9466   76.95 -0.2437 -0.0181  0.2256  1467.2542  0.175268 -349.006094 -348.996825 -348.995881 -349.041058  32.787 -1889.326060 -1901.285127 -1912.547658 -1757.767543
15361    gdb_15362                    CCC1CC1NC=O       3.13881    1.381090    1.090640   3.4170   72.62 -0.2458  0.0274  0.2732  1140.3822  0.164973 -365.078805 -365.069860 -365.068916 -365.113137  31.940 -1786.348696 -1797.621895 -1808.291430 -1660.770967
15362    gdb_15363                    CCC1CC1OC=O       4.51286    1.018430    0.918860   3.8699   69.74 -0.2739  0.0031  0.2770  1288.4018  0.152019 -384.950118 -384.941266 -384.940322 -384.984550  30.925 -1717.867383 -1728.310388 -1738.386928 -1599.089970
15363    gdb_15364                    CCC1CN1CC=O       5.54991    0.890790    0.832900   3.0688   73.26 -0.2383 -0.0220  0.2162  1400.2157  0.163192 -365.039191 -365.030046 -365.029101 -365.074022  31.951 -1761.490554 -1772.638251 -1783.307159 -1636.225952
15364    gdb_15365                    CCC1NC1CC=O       6.02972    0.853910    0.814970   3.2066   73.66 -0.2396 -0.0188  0.2208  1427.5896  0.163972 -365.050120 -365.040962 -365.040017 -365.085196  31.948 -1768.348600 -1779.488140 -1790.157048 -1643.237738
15365    gdb_15366                    CCC1OC1CC=O       6.00022    0.870750    0.840610   3.1580   69.90 -0.2508 -0.0259  0.2250  1387.8945  0.151117 -384.932559 -384.923489 -384.922545 -384.967581  31.234 -1706.848953 -1717.155161 -1727.231700 -1588.441770
15366    gdb_15367                    CCN1CC1CC=O       3.15130    1.283490    0.989700   2.3334   72.99 -0.2318 -0.0243  0.2075  1205.8888  0.163232 -365.039809 -365.030734 -365.029790 -365.074664  31.915 -1761.878355 -1773.069978 -1783.739513 -1636.628813
15367    gdb_15368                    COC1CC1CC=O       5.38190    0.932950    0.870340   3.8246   70.13 -0.2415 -0.0160  0.2255  1329.4316  0.151250 -384.920333 -384.911365 -384.910420 -384.954933  31.120 -1699.177028 -1709.547242 -1719.623154 -1580.505036
15368    gdb_15369                    COC1CC1NC=O       3.75271    1.249720    1.038400   3.4391   67.75 -0.2312  0.0316  0.2627  1137.1639  0.141084 -400.991416 -400.982823 -400.981878 -401.025474  30.256 -1595.178079 -1604.894428 -1614.377344 -1482.543351
15369    gdb_15370                    COC1CC1OC=N       3.59319    1.323350    1.065200   3.0808   67.76 -0.2514  0.0199  0.2712  1122.2078  0.140301 -400.956618 -400.947935 -400.946991 -400.990626  30.212 -1573.342021 -1583.001894 -1592.485438 -1460.675917
15370    gdb_15371                    COC1CC1OC=O       3.58869    1.323590    1.069010   3.8025   62.90 -0.2580  0.0013  0.2593  1097.0964  0.128050 -420.859536 -420.851030 -420.850086 -420.893380  29.236 -1524.693130 -1533.575520 -1542.466068 -1418.661680
15371    gdb_15372                    OCC1CC1CC=O       5.07768    0.879920    0.840540   2.6309   69.41 -0.2472 -0.0203  0.2269  1362.5300  0.151682 -384.924816 -384.915718 -384.914774 -384.959829  31.554 -1701.990151 -1712.278788 -1722.355328 -1583.577320
15372    gdb_15373                    OCC1CC1NC=O       3.14935    1.441550    1.115580   2.8745   65.42 -0.2475  0.0233  0.2707  1066.5139  0.141659 -400.998100 -400.989403 -400.988459 -401.032061  30.621 -1599.372349 -1609.023437 -1618.506981 -1486.676753
15373    gdb_15374                    OCC1CC1OC=N       4.63995    1.024500    0.923610   1.9313   67.50 -0.2569  0.0191  0.2760  1251.2243  0.140755 -400.966494 -400.957641 -400.956697 -401.001091  30.653 -1579.539299 -1589.092496 -1598.576040 -1467.242799
15374    gdb_15375                    OCC1CC1OC=O       3.30912    1.343270    1.050970   3.8707   62.15 -0.2695 -0.0066  0.2629  1098.3887  0.129062 -420.872577 -420.864182 -420.863237 -420.906495  29.286 -1532.876475 -1541.828519 -1550.718439 -1426.891460
15375    gdb_15376                    OCC1CN1CC=O       3.87324    1.166840    1.018050   4.0862   66.04 -0.2348 -0.0165  0.2182  1155.7176  0.139673 -400.959456 -400.950563 -400.949618 -400.993957  30.678 -1575.122891 -1584.650988 -1594.133904 -1462.766150
15376    gdb_15377                    OCC1NC1CC=O       6.02115    0.863130    0.830890   1.9496   65.98 -0.2463 -0.0257  0.2206  1349.3347  0.141003 -400.970928 -400.962167 -400.961223 -401.005705  30.325 -1582.321674 -1591.932602 -1601.416146 -1470.138125
15377    gdb_15378                    OCC1OC1CC=O       6.22405    0.867680    0.839170   1.3861   62.36 -0.2566 -0.0324  0.2241  1328.3599  0.127849 -420.852148 -420.843388 -420.842444 -420.887060  29.788 -1520.057094 -1528.780096 -1537.670644 -1414.695823
15378    gdb_15379                    CCCC1CC1C#C       3.55698    1.076960    0.896360   0.8959   82.02 -0.2394  0.0514  0.2908  1343.3951  0.175378 -311.832305 -311.823077 -311.822133 -311.866512  33.990 -1916.947751 -1928.933173 -1940.195705 -1785.170234
15379    gdb_15380                    CCCC1CC1C#N       3.62393    1.080400    0.902470   4.2349   76.68 -0.2843  0.0321  0.3164  1313.4917  0.165255 -327.940972 -327.932130 -327.931185 -327.975011  31.781 -1836.533100 -1847.871560 -1858.540468 -1711.027535
15380    gdb_15381                    CCCC1NC1C#C       3.72110    1.071870    0.900640   1.6189   78.71 -0.2443  0.0379  0.2821  1324.3149  0.164080 -327.871583 -327.862526 -327.861582 -327.905684  33.034 -1792.990878 -1804.194424 -1814.863960 -1667.524219
15381    gdb_15382                    CCCC1NC1C#N       3.79056    1.074270    0.905810   4.7356   73.44 -0.2748  0.0166  0.2914  1295.4609  0.153787 -343.978435 -343.969728 -343.968784 -344.012399  30.950 -1711.437299 -1721.971292 -1732.047832 -1592.262044
15382    gdb_15383                    CCCC1OC1C#C       3.78534    1.089040    0.919240   1.6610   74.86 -0.2593  0.0213  0.2806  1291.4356  0.151198 -347.754057 -347.745064 -347.744120 -347.788288  32.274 -1731.513194 -1741.868348 -1751.944887 -1612.865675
15383    gdb_15384                    CCCC1OC1C#N       3.85144    1.092510    0.924120   3.7298   69.70 -0.2963 -0.0022  0.2941  1263.1198  0.140854 -363.858743 -363.850098 -363.849154 -363.892779  30.241 -1648.600430 -1658.284776 -1667.768320 -1536.207920
15384    gdb_15385                    CCCN1CC1C#C       3.68622    1.134070    0.936660   0.8513   79.03 -0.2283  0.0349  0.2632  1279.7511  0.163602 -327.864689 -327.855665 -327.854720 -327.898565  32.974 -1788.664831 -1799.889085 -1810.557993 -1663.056982
15385    gdb_15386                    CCCN1CC1C#N       3.74821    1.139360    0.944710   3.1871   73.76 -0.2559  0.0130  0.2689  1249.4504  0.153370 -343.971384 -343.962725 -343.961781 -344.005081  30.858 -1707.012733 -1717.576847 -1727.653386 -1587.669934
15386    gdb_15387                    CCOC1CC1C#C       2.86856    1.526350    1.107290   1.1091   75.13 -0.2300  0.0490  0.2790  1114.3009  0.151312 -347.749454 -347.740572 -347.739628 -347.783177  32.408 -1728.624770 -1739.049577 -1749.126117 -1609.658476
15387    gdb_15388                    CCOC1CC1C#N       2.93844    1.529210    1.118920   4.1159   69.98 -0.2609  0.0293  0.2901  1087.0421  0.141103 -363.858013 -363.849493 -363.848549 -363.891659  30.233 -1648.142348 -1657.905133 -1667.388677 -1535.505110
15388    gdb_15389                    COCC1CC1C#C       3.77799    1.131340    0.942820   0.4734   75.48 -0.2448  0.0478  0.2926  1251.6664  0.151590 -347.744181 -347.735180 -347.734236 -347.778323  32.181 -1725.315915 -1735.666049 -1745.742588 -1606.612548
15389    gdb_15390                    COCC1CC1C#N       2.97996    1.455520    1.080190   3.9891   69.73 -0.2613  0.0299  0.2912  1110.5861  0.141461 -363.852580 -363.844009 -363.843064 -363.886462  29.962 -1644.733092 -1654.463874 -1663.946790 -1532.243946
15390    gdb_15391                    COCC1NC1C#C       4.00381    1.108220    0.930450   1.3345   72.02 -0.2490  0.0340  0.2831  1247.8336  0.140226 -363.782335 -363.773510 -363.772566 -363.816321  31.253 -1600.653722 -1610.225117 -1619.708661 -1488.229837
15391    gdb_15392                    COCC1NC1C#N       3.10485    1.382820    1.047390   4.2423   66.28 -0.2637  0.0149  0.2785  1119.8041  0.129868 -379.888864 -379.880361 -379.879417 -379.922950  29.208 -1518.897457 -1527.781730 -1536.672277 -1412.913697
15392    gdb_15393                    COCC1OC1C#C       4.10370    1.117370    0.941250   2.4046   68.11 -0.2575  0.0168  0.2743  1223.2267  0.127321 -383.663666 -383.654921 -383.653977 -383.697653  30.509 -1538.458795 -1547.191838 -1556.082385 -1432.773102
15393    gdb_15394                    COCC1OC1C#N       4.17780    1.122750    0.948830   3.1347   63.05 -0.2716 -0.0071  0.2645  1193.1769  0.116940 -399.767747 -399.759335 -399.758391 -399.801595  28.499 -1455.166388 -1463.219211 -1471.516763 -1355.770845
15394    gdb_15395                    OCCC1CC1C#C       3.64056    1.080040    0.898940   2.0897   74.82 -0.2413  0.0499  0.2912  1280.8260  0.151951 -347.752005 -347.742987 -347.742043 -347.786062  32.707 -1730.225546 -1740.565011 -1750.641551 -1611.468840
15395    gdb_15396                    OCCC1CC1C#N       3.72463    1.079860    0.903250   5.4262   69.48 -0.2733  0.0301  0.3034  1253.1315  0.141773 -363.860128 -363.851482 -363.850538 -363.894038  30.519 -1649.469530 -1659.153249 -1668.636792 -1536.997954
15396    gdb_15397                    OCCC1NC1C#C       3.81156    1.066020    0.898540   1.6213   71.20 -0.2457  0.0332  0.2789  1265.2712  0.140822 -363.791882 -363.783099 -363.782155 -363.825755  31.700 -1606.644551 -1616.242301 -1625.725844 -1494.149757
15397    gdb_15398                    OCCC1NC1C#N       3.88423    1.068760    0.903970   4.0207   65.99 -0.2666  0.0116  0.2783  1236.2147  0.130511 -379.898223 -379.889798 -379.888853 -379.931926  29.623 -1524.770314 -1533.703532 -1542.593452 -1418.546218
15398    gdb_15399                    OCCC1OC1C#C       3.87282    1.093360    0.922820   1.0846   67.63 -0.2614  0.0196  0.2810  1228.4553  0.127804 -383.673545 -383.664778 -383.663833 -383.707549  30.984 -1544.657957 -1553.377194 -1562.267114 -1438.982931
15399    gdb_15400                    OCCC1OC1C#N       3.94593    1.087200    0.922110   2.5645   62.30 -0.2776 -0.0074  0.2702  1204.5598  0.117560 -399.778180 -399.769812 -399.768868 -399.811974  28.919 -1461.713190 -1469.793623 -1478.091174 -1362.283761
15400    gdb_15401                    OCCN1CC1C#C       4.53047    1.131050    1.008450   2.4201   71.95 -0.2412  0.0253  0.2665  1164.7587  0.140683 -363.788124 -363.779623 -363.778679 -363.821521  31.139 -1604.286372 -1614.061080 -1623.544623 -1491.492884
15401    gdb_15402                    OCCN1CC1C#N       4.59898    1.131820    1.011600   2.8540   66.63 -0.2652  0.0033  0.2685  1138.6831  0.130304 -379.893637 -379.885460 -379.884516 -379.926887  29.144 -1521.892558 -1530.981398 -1539.871945 -1415.384200
15402    gdb_15403                    CCCC1CC1C=O       4.26770    0.906510    0.800370   3.4136   77.61 -0.2440 -0.0153  0.2286  1458.6296  0.175633 -349.011479 -349.002335 -349.001391 -349.045939  32.733 -1892.705196 -1904.742701 -1916.005233 -1760.830415
15403    gdb_15404                    CCCC1CN1C=O       3.51899    1.135650    0.951890   3.6734   73.64 -0.2491  0.0040  0.2531  1267.9794  0.164463 -365.063402 -365.054510 -365.053566 -365.097531  31.463 -1776.683174 -1787.989632 -1798.659167 -1650.978062
15404    gdb_15405                    CCCC1NC1C=O       4.39395    0.918900    0.813770   3.2679   73.92 -0.2474 -0.0256  0.2218  1425.7567  0.164228 -365.051750 -365.042731 -365.041787 -365.086207  31.911 -1769.371440 -1780.598203 -1791.267739 -1643.872150
15405    gdb_15406                    CCCC1OC1C=O       4.53619    0.928970    0.827530   2.7758   70.28 -0.2592 -0.0399  0.2193  1394.7375  0.151248 -384.932528 -384.923570 -384.922626 -384.967105  31.206 -1706.829500 -1717.205989 -1727.282528 -1588.143075
15406    gdb_15407                    CCCN1CC1C=O       4.55089    0.939730    0.830560   3.0036   75.14 -0.2393 -0.0292  0.2101  1399.1681  0.163585 -365.042499 -365.033490 -365.032546 -365.076819  31.876 -1763.566354 -1774.799392 -1785.468928 -1637.981095
15407    gdb_15408                    CCOC1CC1C=O       2.99485    1.322920    1.008010   2.9797   70.69 -0.2411 -0.0168  0.2243  1187.1304  0.151465 -384.930611 -384.921777 -384.920832 -384.964818  31.170 -1705.626565 -1716.080865 -1726.156777 -1586.707962
15408    gdb_15409                    COCC1CC1C=O       4.57152    0.948260    0.838770   2.6867   71.18 -0.2486 -0.0198  0.2288  1361.2440  0.151746 -384.923148 -384.914215 -384.913271 -384.957583  30.962 -1700.943466 -1711.335642 -1721.412182 -1582.167935
15409    gdb_15410                    COCC1CN1C=O       3.50359    1.291520    1.043380   3.8611   67.03 -0.2496  0.0045  0.2541  1140.8194  0.140639 -400.975871 -400.967213 -400.966269 -401.009862  29.685 -1585.423451 -1595.099013 -1604.582556 -1472.746680
15410    gdb_15411                    COCC1NC1C=O       4.97007    1.006770    0.931430   2.7698   66.74 -0.2538 -0.0309  0.2229  1242.7880  0.140465 -400.961811 -400.953053 -400.952109 -400.996106  30.176 -1576.600675 -1586.213485 -1595.697029 -1464.114666
15411    gdb_15412                    COCC1OC1C=O       4.81292    0.966320    0.857000   2.5076   63.73 -0.2627 -0.0440  0.2186  1310.8811  0.127245 -420.842302 -420.833562 -420.832618 -420.876713  29.485 -1513.878640 -1522.614193 -1531.504740 -1408.202987
15412    gdb_15413                    OCCC1CC1C=O       4.39197    0.906500    0.800810   4.4430   70.27 -0.2452 -0.0169  0.2283  1393.0755  0.152184 -384.931117 -384.922173 -384.921229 -384.965461  31.462 -1705.944085 -1716.329359 -1726.405898 -1587.111451
15413    gdb_15414                    OCCC1CN1C=O       3.63649    1.127610    0.950180   3.7472   66.56 -0.2515  0.0019  0.2533  1210.5954  0.140985 -400.982872 -400.974198 -400.973253 -401.016793  30.200 -1589.816642 -1599.482163 -1608.965079 -1477.095945
15414    gdb_15415                    OCCC1NC1C=O       4.54852    0.907990    0.807560   2.4395   66.40 -0.2516 -0.0306  0.2210  1368.1623  0.140903 -400.971521 -400.962756 -400.961812 -401.005789  30.609 -1582.693787 -1592.302205 -1601.785748 -1470.190836
15415    gdb_15416                    OCCC1OC1C=O       4.70016    0.917300    0.820050   1.3704   62.82 -0.2637 -0.0448  0.2188  1338.8491  0.127914 -420.851937 -420.843234 -420.842290 -420.886272  29.923 -1519.924689 -1528.683460 -1537.574008 -1414.201346
15416    gdb_15417                    OCCN1CC1C=O       4.96278    0.983890    0.926890   2.5521   67.79 -0.2508 -0.0381  0.2127  1247.6584  0.140794 -400.965608 -400.957192 -400.956248 -400.999224  29.995 -1578.983326 -1588.810745 -1598.294288 -1466.071240
15417    gdb_15418                     CCC1CC1CCO       4.67855    0.828900    0.763860   1.2928   79.25 -0.2609  0.0813  0.3421  1559.5252  0.199295 -350.191939 -350.182116 -350.181172 -350.227162  35.280 -2005.602850 -2018.991382 -2031.439906 -1860.835896
15418    gdb_15419                     CCC1CC1COC       4.92326    0.861040    0.796500   1.0350   80.19 -0.2480  0.0900  0.3380  1530.6637  0.198853 -350.183931 -350.174104 -350.173160 -350.219305  34.771 -2000.577758 -2013.963780 -2026.412304 -1855.905558
15419    gdb_15420                     CCC1CN1CCO       5.41753    0.939260    0.871430   2.0353   75.87 -0.2275  0.0880  0.3155  1387.5914  0.187848 -366.228225 -366.218770 -366.217826 -366.263269  33.999 -1879.768470 -1892.498746 -1904.354273 -1741.266566
15420    gdb_15421                     CCC1NC1COC       5.26902    0.857890    0.800070   1.3320   76.83 -0.2446  0.0798  0.3244  1512.1177  0.187545 -366.227326 -366.217645 -366.216701 -366.262589  33.935 -1879.204340 -1891.792798 -1903.648325 -1740.839860
15421    gdb_15422                     CCC1OC1CCO       4.81696    0.860690    0.810630   0.8016   72.33 -0.2593  0.0784  0.3378  1473.0992  0.175237 -386.119802 -386.110201 -386.109257 -386.154973  33.686 -1824.003001 -1835.753107 -1847.015638 -1692.318354
15422    gdb_15423                     CCC1OC1COC       5.32403    0.872490    0.817910   2.4872   73.10 -0.2539  0.0844  0.3383  1476.1348  0.174518 -386.110152 -386.100499 -386.099554 -386.145644  33.272 -1817.947539 -1829.665014 -1840.926918 -1686.464323
15423    gdb_15424                     CCCC1CC1CC       4.56135    0.828180    0.763200   0.0956   86.57 -0.2612  0.0923  0.3535  1628.5479  0.222675 -314.271729 -314.261686 -314.260742 -314.307125  36.563 -2192.005026 -2207.033239 -2220.667755 -2034.231693
15424    gdb_15425                     CCCC1CC1CO       4.70959    0.825940    0.761540   1.3482   79.48 -0.2567  0.0792  0.3360  1566.3038  0.199222 -350.191056 -350.181220 -350.180276 -350.226301  35.294 -2005.048760 -2018.429134 -2030.877658 -1860.295611
15425    gdb_15426                     CCCC1CC1OC       4.36594    0.915190    0.833120   1.0234   79.83 -0.2415  0.0910  0.3326  1486.2417  0.198595 -350.185848 -350.176068 -350.175124 -350.220986  34.930 -2001.780693 -2015.196208 -2027.644731 -1856.960401
15426    gdb_15427                     CCCC1CN1CC       4.92561    0.851080    0.783070   1.2181   83.57 -0.2190  0.0892  0.3082  1572.7636  0.210818 -330.306256 -330.296381 -330.295436 -330.341481  35.623 -2065.066858 -2079.311312 -2092.352204 -1913.563595
15427    gdb_15428                     CCCC1NC1CO       4.72962    0.848770    0.799180   2.2604   75.70 -0.2459  0.0720  0.3178  1506.6099  0.188493 -366.237867 -366.228355 -366.227411 -366.273033  34.048 -1885.818912 -1898.513419 -1910.368947 -1747.393564
15428    gdb_15429                     CCCC1OC1CC       4.69862    0.859400    0.809440   1.6354   79.66 -0.2560  0.0957  0.3517  1541.4748  0.198615 -350.199878 -350.190052 -350.189107 -350.235248  34.968 -2010.584644 -2023.971294 -2036.419190 -1865.909934
15429    gdb_15430                     CCCC1OC1CO       4.83126    0.858780    0.811890   2.0683   72.15 -0.2613  0.0798  0.3410  1477.0401  0.175500 -386.120306 -386.110838 -386.109894 -386.155420  33.453 -1824.319265 -1836.152830 -1847.415361 -1692.598851
15430    gdb_15431                     CCCN1CC1CO       3.51778    1.116260    0.965610   2.1314   76.21 -0.2160  0.0659  0.2820  1301.1302  0.187520 -366.225707 -366.216118 -366.215174 -366.260396  34.293 -1878.188403 -1890.834592 -1902.690119 -1739.463733
15431    gdb_15432                     CCN1CC1CCO       3.65990    1.013360    0.861310   0.8057   76.12 -0.2225  0.0768  0.2992  1388.0009  0.187480 -366.226184 -366.216621 -366.215676 -366.260954  34.327 -1878.487725 -1891.150229 -1903.005129 -1739.813883
15432    gdb_15433                     CCN1CC1COC       3.26032    1.248910    1.040430   1.9909   76.62 -0.2175  0.0795  0.2969  1236.9569  0.187219 -366.218324 -366.208793 -366.207849 -366.252979  33.756 -1873.555504 -1886.238088 -1898.093616 -1734.809499
15433    gdb_15434                     CCOC1CC1CC       4.10220    0.980640    0.875220   0.9137   79.95 -0.2401  0.0923  0.3324  1434.7062  0.198484 -350.191114 -350.181364 -350.180420 -350.226194  35.020 -2005.085155 -2018.519495 -2030.968019 -1860.228468
15434    gdb_15435                     CCOC1CC1CO       3.02529    1.328750    1.021950   2.8068   72.08 -0.2509  0.0833  0.3343  1209.1008  0.175819 -386.114815 -386.105578 -386.104634 -386.149369  33.210 -1820.873613 -1832.852133 -1844.114664 -1688.801794
15435    gdb_15436                     CCOC1CC1OC       4.31239    1.030020    0.918370   1.6842   73.57 -0.2333  0.0862  0.3195  1348.8127  0.174313 -386.098900 -386.089391 -386.088447 -386.133766  33.394 -1810.886808 -1822.694644 -1833.957176 -1679.010771
15436    gdb_15437                     COC1CC1CCO       4.48993    0.915290    0.833520   2.0999   72.55 -0.2433  0.0819  0.3252  1420.4103  0.175209 -386.105746 -386.096186 -386.095241 -386.140717  33.645 -1815.182734 -1826.958568 -1838.220472 -1683.372586
15437    gdb_15438                     COCC1CC1CO       5.09644    0.858620    0.794220   2.2075   73.14 -0.2501  0.0761  0.3262  1469.3149  0.175372 -386.103090 -386.093472 -386.092528 -386.138257  33.512 -1813.516070 -1825.255509 -1836.518040 -1681.828914
15438    gdb_15439                     COCC1CC1OC       4.65195    0.960080    0.877330   0.9795   73.33 -0.2428  0.0905  0.3334  1385.8177  0.174848 -386.098064 -386.088516 -386.087572 -386.133155  33.121 -1810.362210 -1822.145574 -1833.408106 -1678.627363
15439    gdb_15440                     COCC1NC1CO       5.26986    0.869400    0.816700   1.6345   69.27 -0.2505  0.0727  0.3232  1429.7673  0.164626 -402.148986 -402.139702 -402.138758 -402.184034  32.278 -1693.712052 -1704.771898 -1715.441434 -1568.327596
15440    gdb_15441                     COCC1OC1CO       5.48196    0.872370    0.821040   2.3134   65.68 -0.2598  0.0747  0.3345  1410.5901  0.151479 -422.030429 -422.021160 -422.020215 -422.065552  31.722 -1631.587406 -1641.768112 -1651.844024 -1512.987577
15441    gdb_15442                     OCCC1CC1CO       4.83283    0.826620    0.762080   0.9156   72.16 -0.2580  0.0767  0.3347  1497.2604  0.175844 -386.111258 -386.101642 -386.100698 -386.146317  34.012 -1818.641564 -1830.382257 -1841.644789 -1686.886637
15442    gdb_15443                     OCCC1NC1CO       4.86890    0.847880    0.798110   3.0951   68.41 -0.2481  0.0693  0.3175  1440.4277  0.165036 -402.157643 -402.148324 -402.147380 -402.192694  32.807 -1699.144397 -1710.182281 -1720.851816 -1573.761824
15443    gdb_15444                     OCCC1OC1CO       4.97278    0.858240    0.811040   2.1105   64.86 -0.2634  0.0716  0.3350  1411.0015  0.152107 -422.040050 -422.030805 -422.029861 -422.074955  32.178 -1637.624670 -1647.820436 -1657.896976 -1518.888045
15444    gdb_15445                     OCCN1CC1CO       4.19902    1.122570    1.026360   3.8635   69.06 -0.2316  0.0595  0.2911  1189.5668  0.164747 -402.150526 -402.141522 -402.140578 -402.184607  32.359 -1694.678416 -1705.913964 -1716.583500 -1568.687159
15445    gdb_15446                  O=C1C=CCC1C#C       3.32921    1.948290    1.328010   3.6369   69.73 -0.2388 -0.0521  0.1867   890.2489  0.106742 -345.402975 -345.395790 -345.394846 -345.434812  26.679 -1511.891319 -1519.826798 -1527.531354 -1418.483467
15446    gdb_15447                  O=C1C=CCC1C#N       3.31963    1.978320    1.340430   5.9396   64.73 -0.2646 -0.0701  0.1945   864.2393  0.096537 -361.509758 -361.502961 -361.502017 -361.541352  24.549 -1430.294441 -1437.584213 -1444.695773 -1343.111478
15447    gdb_15448          [NH2+]=C1NC=C[C-]1C#N       3.65391    1.931960    1.267220   6.0434   67.78 -0.2050  0.0085  0.2135   880.7458  0.098282 -357.699323 -357.692259 -357.691315 -357.730461  26.371 -1388.373075 -1395.494675 -1402.606234 -1300.543778
15448    gdb_15449                  N=C1NC=NC1C#C       3.32719    2.080950    1.402360   3.8449   66.02 -0.2420 -0.0133  0.2288   844.2164  0.095961 -357.620550 -357.613386 -357.612441 -357.652166  26.395 -1338.942309 -1346.001157 -1353.112089 -1251.412961
15449    gdb_15450                  O=C1CC=CC1C#C       3.27420    1.950900    1.343370   2.6788   68.75 -0.2419 -0.0262  0.2157   889.9594  0.105948 -345.394512 -345.387213 -345.386269 -345.426651  27.056 -1506.580711 -1514.444653 -1522.149209 -1413.362366
15450    gdb_15451                  O=C1CC=CC1C#N       3.28107    1.974520    1.351550   5.2657   63.59 -0.2683 -0.0461  0.2223   865.1991  0.095694 -361.500959 -361.494045 -361.493101 -361.532844  24.945 -1424.772990 -1431.989343 -1439.100903 -1337.772632
15451    gdb_15452                  O=C1NC=CC1C#C       3.37366    2.011040    1.367890   3.4470   65.15 -0.2262 -0.0109  0.2153   856.7659  0.095240 -361.465430 -361.458289 -361.457345 -361.496941  26.627 -1402.478222 -1409.552131 -1416.663691 -1315.243176
15452    gdb_15453                  O=C1NC=NC1C#C       3.37827    2.081310    1.404940   2.8166   61.00 -0.2510 -0.0267  0.2244   826.6979  0.084028 -377.524453 -377.517576 -377.516631 -377.555771  25.165 -1290.911515 -1297.261906 -1303.779842 -1209.932733
15453    gdb_15454                  O=C1OC=NC1C#C       3.49034    2.074520    1.422040   1.5276   56.47 -0.2749 -0.0389  0.2360   807.3160  0.071644 -397.398621 -397.392021 -397.391077 -397.429749  23.769 -1224.221741 -1229.857399 -1235.782967 -1149.861297
15454    gdb_15455                  N=C1OCC=C1C#C       3.90835    1.833130    1.257700   3.2036   71.43 -0.2438 -0.0499  0.1938   898.9612  0.095668 -361.452956 -361.446069 -361.445125 -361.484023  25.792 -1394.650675 -1401.883971 -1408.995531 -1307.137015
15455    gdb_15456                  N=C1OCC=C1C#N       3.89365    1.851440    1.264750   5.8223   65.29 -0.2708 -0.0756  0.1952   874.1134  0.085346 -377.555466 -377.548940 -377.547995 -377.586356  23.710 -1310.372451 -1316.943098 -1323.461034 -1229.125096
15456    gdb_15457                  C#CC1=CCCC1=O       3.71903    1.784230    1.223840   3.4682   74.11 -0.2421 -0.0551  0.1870   937.8158  0.106621 -345.414052 -345.406756 -345.405812 -345.445841  26.936 -1518.842236 -1526.708062 -1534.412617 -1425.404264
15457    gdb_15458              C1CC(=O)C(=C1)C#N       3.69556    1.802110    1.229640   6.3256   67.63 -0.2645 -0.0793  0.1853   913.2859  0.096360 -361.517562 -361.510642 -361.509698 -361.549155  24.808 -1435.191522 -1442.404110 -1449.515670 -1348.007931
15458    gdb_15459                  C#CC1=CCNC1=O       3.82605    1.838870    1.251660   4.1605   70.03 -0.2477 -0.0467  0.2010   901.6501  0.095607 -361.479503 -361.472306 -361.471361 -361.511031  26.483 -1411.309157 -1418.347925 -1425.458857 -1324.084778
15459    gdb_15460              C1C=C(C(=O)N1)C#N       3.80646    1.856760    1.257790   7.1461   63.69 -0.2697 -0.0728  0.1970   877.3307  0.085396 -377.582470 -377.575682 -377.574738 -377.613715  24.311 -1327.317704 -1333.723944 -1340.242507 -1246.293115
15460    gdb_15461                  C#CC1=CCOC1=O       3.96251    1.837350    1.265250   4.4943   66.08 -0.2613 -0.0623  0.1990   880.6369  0.083524 -381.355279 -381.348549 -381.347604 -381.386269  24.810 -1345.628417 -1352.071679 -1358.589615 -1264.804003
15461    gdb_15462              C1C=C(C(=O)O1)C#N       3.94143    1.854480    1.271180   6.1952   59.89 -0.2968 -0.0890  0.2078   856.6513  0.073217 -397.456447 -397.450083 -397.449139 -397.487254  22.708 -1260.508076 -1266.291827 -1272.217394 -1185.946202
15462    gdb_15463                   N=C1OCCC1C#C       2.90738    2.053710    1.483110   3.0456   67.58 -0.2588  0.0152  0.2740   870.1087  0.119582 -362.646951 -362.639658 -362.638714 -362.678654  27.230 -1516.041664 -1524.797297 -1533.094848 -1415.556138
15463    gdb_15464                   N=C1OCCC1C#N       2.92806    2.073410    1.480840   4.7291   62.63 -0.2796 -0.0052  0.2745   848.7388  0.109240 -378.753255 -378.746297 -378.745353 -378.784854  25.187 -1434.144209 -1442.220877 -1449.925433 -1339.970796
15464    gdb_15465                   N=C1OCOC1C#C       3.06468    2.103640    1.491220   1.8862   60.31 -0.2711  0.0045  0.2756   830.2057  0.095425 -398.565154 -398.558086 -398.557142 -398.596762  25.620 -1328.380077 -1335.499167 -1342.610726 -1240.949876
15465    gdb_15466                   N=C1OCOC1C#N       3.08715    2.124310    1.491960   3.7749   55.51 -0.2952 -0.0169  0.2783   808.6044  0.084935 -414.668519 -414.661758 -414.660814 -414.700014  23.705 -1244.638374 -1251.060928 -1257.579492 -1163.514638
15466    gdb_15467                   O=C1CCCC1C#C       2.72924    2.043560    1.454730   2.7981   70.06 -0.2372 -0.0248  0.2125   898.7169  0.130123 -346.604398 -346.596788 -346.595844 -346.636606  28.516 -1637.943445 -1647.389338 -1656.279885 -1531.397436
15467    gdb_15468                   O=C1CCCC1C#N       2.76831    2.050670    1.443450   4.8911   64.99 -0.2626 -0.0450  0.2175   879.8447  0.119844 -362.711135 -362.703891 -362.702947 -362.743214  26.419 -1556.317701 -1565.104082 -1573.401634 -1456.068119
15468    gdb_15469                   O=C1CCNC1C#C       2.78851    2.070090    1.467040   2.2769   66.51 -0.2277 -0.0281  0.1996   875.7848  0.118817 -362.638567 -362.631066 -362.630122 -362.670718  27.840 -1510.780628 -1519.405739 -1527.703291 -1410.576226
15469    gdb_15470                   O=C1CCNC1C#N       2.85253    2.066040    1.443130   5.3084   61.41 -0.2492 -0.0486  0.2006   860.1600  0.108418 -378.744363 -378.737194 -378.736250 -378.776416  25.874 -1428.564399 -1436.508663 -1444.213219 -1334.675875
15470    gdb_15471                   O=C1CCOC1C#C       2.88147    2.087500    1.464040   2.0375   63.01 -0.2466 -0.0341  0.2125   858.0325  0.106078 -382.518871 -382.511516 -382.510572 -382.550881  26.887 -1447.941249 -1455.769424 -1463.473980 -1354.385933
15471    gdb_15472                   O=C1CCOC1C#N       2.91732    2.098250    1.458840   4.3065   58.07 -0.2715 -0.0553  0.2162   838.1395  0.095641 -398.623173 -398.616146 -398.615201 -398.655040  24.936 -1364.787522 -1371.932339 -1379.043271 -1277.519845
15472    gdb_15473                   O=C1CNCC1C#C       3.38767    1.801900    1.251600   2.3417   67.18 -0.2253 -0.0259  0.1994   935.3085  0.118906 -362.640720 -362.633239 -362.632295 -362.672729  27.863 -1512.131655 -1520.769317 -1529.066868 -1411.838147
15473    gdb_15474                   O=C1CNCC1C#N       3.37571    1.825210    1.261700   5.0562   62.18 -0.2470 -0.0454  0.2015   909.1338  0.108635 -378.746915 -378.739802 -378.738858 -378.778734  25.792 -1430.165802 -1438.145206 -1445.849762 -1336.130441
15474    gdb_15475                   O=C1COCC1C#C       2.85938    2.058940    1.459210   1.6546   63.54 -0.2436 -0.0367  0.2070   861.2785  0.106092 -382.517429 -382.510062 -382.509118 -382.549428  26.848 -1447.036382 -1454.857026 -1462.561582 -1353.474162
15475    gdb_15476                   O=C1COCC1C#N       2.89263    2.069020    1.453330   4.2128   58.57 -0.2701 -0.0575  0.2125   841.2332  0.095810 -398.622686 -398.615701 -398.614757 -398.654483  24.763 -1364.481925 -1371.653098 -1378.764657 -1277.170323
15476    gdb_15477                   O=C1NCCC1C#C       2.84136    2.065930    1.453580   3.8538   66.85 -0.2392  0.0200  0.2592   876.7411  0.119882 -362.674064 -362.666629 -362.665685 -362.705932  27.633 -1533.055315 -1541.721842 -1550.019394 -1432.673328
15477    gdb_15478                   O=C1NCCC1C#N       2.86225    2.082490    1.452940   5.6463   61.88 -0.2633 -0.0003  0.2629   855.3736  0.109612 -378.780896 -378.773819 -378.772875 -378.812630  25.541 -1451.489185 -1459.491180 -1467.195736 -1357.400486
15478    gdb_15479                   O=C1OCCC1C#C       2.92842    2.065170    1.484020   4.1601   62.67 -0.2605 -0.0003  0.2602   852.9365  0.107444 -382.548846 -382.541682 -382.540738 -382.580525  26.272 -1466.750832 -1474.698861 -1482.403416 -1372.987809
15479    gdb_15480                   O=C1OCCC1C#N       2.95721    2.075940    1.477340   5.1799   57.82 -0.2893 -0.0216  0.2677   833.2778  0.097106 -398.653773 -398.646956 -398.646011 -398.685325  24.230 -1383.989297 -1391.265892 -1398.376824 -1296.523955
15480    gdb_15481                   O=C1OCOC1C#C       3.09330    2.111320    1.490410   2.7539   55.59 -0.2752 -0.0124  0.2628   813.7372  0.083264 -418.465975 -418.459045 -418.458101 -418.497536  24.652 -1278.415301 -1284.732434 -1291.250997 -1197.693170
15481    gdb_15482                   O=C1OCOC1C#N       3.12626    2.121750    1.485380   3.7113   50.91 -0.3044 -0.0350  0.2693   794.2072  0.072754 -434.567836 -434.561213 -434.560268 -434.599283  22.753 -1193.729823 -1199.350422 -1205.275362 -1119.313531
15482    gdb_15483                  N=C1OCC=C1C=O       3.67730    1.807570    1.221160   3.5818   63.96 -0.2606 -0.0814  0.1792   908.7793  0.095932 -398.630400 -398.623555 -398.622611 -398.661746  24.550 -1369.322529 -1376.581554 -1383.693113 -1281.727921
15483    gdb_15484              C1CC(=O)C(=C1)C=O       3.68064    1.808440    1.230900   5.9847   66.80 -0.2383 -0.0752  0.1631   925.1347  0.106660 -382.586510 -382.579235 -382.578291 -382.618770  25.689 -1490.385331 -1498.263706 -1505.968262 -1396.986891
15484    gdb_15485              C1C=C(C(=O)N1)C=O       3.76533    1.873130    1.260700   6.7586   63.10 -0.2439 -0.0740  0.1699   887.9499  0.095701 -398.651897 -398.644748 -398.643804 -398.683811  25.167 -1382.812090 -1389.880352 -1396.991911 -1295.573907
15485    gdb_15486              C1C=C(C(=O)O1)C=O       3.88167    1.882120    1.277680   6.5407   59.15 -0.2635 -0.0880  0.1755   865.2604  0.083572 -418.527415 -418.520705 -418.519761 -418.558799  23.580 -1316.969454 -1323.424639 -1329.943202 -1236.136254
15486    gdb_15487                  N=C1CC=CN1C=O       3.54121    1.967530    1.274700   1.9264   67.20 -0.2323 -0.0301  0.2023   890.8987  0.108329 -378.764074 -378.757209 -378.756265 -378.795387  25.355 -1440.933229 -1449.068256 -1456.772811 -1346.580348
15487    gdb_15488                  N=C1CN=CN1C=O       3.56430    1.985960    1.285480   0.9920   62.55 -0.2644 -0.0470  0.2174   869.4691  0.096883 -394.821060 -394.814327 -394.813383 -394.852294  24.212 -1328.088286 -1335.416963 -1342.528523 -1240.063206
15488    gdb_15489                  N=C1NC=NC1C=O       3.06151    2.273820    1.531930   4.2097   61.10 -0.2385 -0.0327  0.2058   800.1441  0.096030 -394.801350 -394.794237 -394.793293 -394.833352  25.130 -1315.720083 -1322.810307 -1329.921867 -1228.176930
15489    gdb_15490                  N=CN1C=CCC1=O       3.56998    1.993340    1.289270   1.5243   67.73 -0.2273 -0.0216  0.2057   888.2401  0.108691 -378.772380 -378.765569 -378.764625 -378.803459  25.348 -1446.145319 -1454.314231 -1462.018786 -1351.645601
15490    gdb_15491                  N=CN1C=NCC1=N       3.55447    2.011720    1.294950   1.6200   67.88 -0.2392 -0.0232  0.2160   884.6493  0.109762 -374.929137 -374.922313 -374.921369 -374.960323  25.017 -1383.636637 -1391.796764 -1399.501320 -1288.843873
15491    gdb_15492                  N=CN1C=NCC1=O       3.59580    2.010410    1.299820   0.9560   62.79 -0.2610 -0.0344  0.2266   866.7110  0.097337 -394.829492 -394.822813 -394.821869 -394.860574  24.126 -1333.379441 -1340.742004 -1347.853564 -1245.258980
15492    gdb_15493                  O=CC1C=CNC1=O       3.27649    2.013630    1.353520   3.3945   59.89 -0.2297 -0.0316  0.1980   851.9546  0.095274 -398.647659 -398.640596 -398.639652 -398.679467  25.332 -1380.152707 -1387.274934 -1394.386494 -1292.848008
15493    gdb_15494                  O=CC1N=CNC1=O       3.48533    2.003620    1.356690   4.9643   56.54 -0.2582 -0.0443  0.2139   831.8383  0.083846 -414.705094 -414.698111 -414.697167 -414.737518  24.097 -1267.589515 -1273.872763 -1280.391326 -1187.048735
15494    gdb_15495                C1C=CN(C1=O)C=O       3.58084    1.987080    1.288060   3.3822   62.22 -0.2453 -0.0383  0.2070   869.5272  0.096147 -398.668608 -398.661919 -398.660975 -398.699663  24.435 -1393.298393 -1400.655309 -1407.766868 -1305.521179
15495    gdb_15496              C1C(=O)N(C=N1)C=O       3.60544    2.002720    1.297860   1.2221   57.50 -0.2744 -0.0531  0.2213   848.6012  0.084724 -414.724210 -414.717643 -414.716699 -414.755260  23.271 -1279.584977 -1286.129269 -1292.647832 -1198.182000
15496    gdb_15497                  N=C1C=CCN1C=O       3.80812    1.991360    1.318340   6.0463   67.61 -0.2429 -0.0432  0.1997   867.8030  0.108550 -378.758684 -378.751808 -378.750864 -378.790024  25.095 -1437.550955 -1445.679080 -1453.383635 -1343.215017
15497    gdb_15498                  N=CN1CC=CC1=O       3.85728    1.986610    1.322090   5.7733   67.28 -0.2395 -0.0428  0.1967   870.5936  0.108549 -378.761055 -378.754074 -378.753130 -378.792578  25.230 -1439.038779 -1447.101015 -1454.805570 -1344.817675
15498    gdb_15499                  O=CC1CC=CC1=O       3.03812    2.058180    1.386240   3.1151   64.48 -0.2492 -0.0588  0.1905   863.5156  0.107015 -382.586161 -382.579153 -382.578209 -382.618018  25.253 -1490.166330 -1498.212250 -1505.916806 -1396.515004
15499    gdb_15500                C1C=CC(=O)N1C=O       3.87373    1.996690    1.328490   6.4455   62.18 -0.2501 -0.0559  0.1942   848.8313  0.096204 -398.661070 -398.654296 -398.653352 -398.692332  24.248 -1388.568230 -1395.871808 -1402.983367 -1300.920911
15500    gdb_15501                   N=C1CCCN1C=O       3.64280    1.891290    1.290280   5.0653   67.04 -0.2473 -0.0221  0.2252   916.7054  0.132909 -379.971871 -379.964704 -379.963760 -380.003433  26.482 -1570.985097 -1580.707721 -1589.598269 -1463.417504
15501    gdb_15502                   N=C1NCCN1C=O       3.67824    1.920980    1.296540   6.3959   64.95 -0.2377 -0.0019  0.2358   896.3309  0.121198 -396.014622 -396.007396 -396.006452 -396.046415  26.231 -1449.207563 -1458.003984 -1466.301535 -1348.162298
15502    gdb_15503                   N=C1OCCC1C=O       2.97120    2.053000    1.450220   2.2022   62.40 -0.2624 -0.0367  0.2257   863.2148  0.119687 -399.830242 -399.822972 -399.822028 -399.862504  25.949 -1494.382563 -1503.152001 -1511.449553 -1393.991791
15503    gdb_15504                   N=C1OCCN1C=O       3.72151    1.943730    1.313560   5.9560   60.94 -0.2545 -0.0115  0.2430   874.1128  0.108574 -415.893585 -415.886491 -415.885547 -415.925434  25.067 -1385.526694 -1393.517394 -1401.221949 -1291.254135
15504    gdb_15505                   N=C1OCOC1C=O       3.07834    2.164770    1.538400   1.4332   55.46 -0.2610 -0.0442  0.2168   804.7198  0.095410 -435.746332 -435.739300 -435.738356 -435.778237  24.461 -1305.395050 -1312.536102 -1319.647662 -1217.895195
15505    gdb_15506                   N=CN1CCCC1=O       3.63444    1.871030    1.275830   5.3313   68.32 -0.2352 -0.0135  0.2217   930.8925  0.132345 -379.965709 -379.958235 -379.957291 -379.997940  26.889 -1567.118386 -1576.648365 -1585.538913 -1459.970597
15506    gdb_15507                   N=CN1CCNC1=O       3.72990    1.921800    1.298000   5.8017   65.06 -0.2388  0.0044  0.2432   899.6071  0.121499 -396.023739 -396.016397 -396.015453 -396.055768  26.200 -1454.928562 -1463.652192 -1471.949744 -1354.031390
15507    gdb_15508                   N=CN1CCOC1=N       3.50108    1.949620    1.276810   2.0723   65.98 -0.2343  0.0052  0.2395   907.6659  0.121499 -396.008845 -396.001624 -396.000680 -396.040737  25.920 -1445.582443 -1454.382002 -1462.679553 -1344.599302
15508    gdb_15509                   N=CN1CCOC1=O       3.80522    1.942840    1.315190   6.3979   60.74 -0.2554 -0.0073  0.2481   877.0883  0.108874 -415.900054 -415.892848 -415.891904 -415.932153  25.005 -1389.586050 -1397.506469 -1405.211024 -1295.470368
15509    gdb_15510                   O=CC1CCNC1=O       3.05456    1.946830    1.300510   3.9067   61.92 -0.2484 -0.0269  0.2215   907.7267  0.119944 -399.856998 -399.849588 -399.848644 -399.889402  26.342 -1511.172194 -1519.853781 -1528.151332 -1410.870528
15510    gdb_15511                   O=CC1CCOC1=O       3.18971    1.934120    1.309970   3.5785   57.81 -0.2674 -0.0386  0.2287   887.2071  0.107409 -419.731410 -419.724251 -419.723307 -419.763645  25.070 -1444.635532 -1452.586071 -1460.290627 -1350.965381
15511    gdb_15512           O=C[C-]1[NH2+]CCC1=O       3.35219    1.789570    1.204950  10.5654   68.35 -0.2003 -0.0069  0.1934   952.1562  0.120260 -399.786072 -399.778746 -399.777801 -399.818042  26.393 -1466.665491 -1475.399788 -1483.696712 -1366.091486
15512    gdb_15513                   O=CC1OCCC1=O       2.90041    2.133660    1.483550   1.9881   58.47 -0.2471 -0.0540  0.1931   838.5750  0.106074 -419.699857 -419.692608 -419.691664 -419.731956  25.673 -1424.835741 -1432.729804 -1440.434359 -1331.080248
15513    gdb_15514                   O=CC1OCOC1=O       3.10616    2.159300    1.532360   1.6670   50.92 -0.2688 -0.0558  0.2131   790.2662  0.083170 -455.646303 -455.639403 -455.638459 -455.678186  23.518 -1254.896891 -1261.232222 -1267.750785 -1174.120795
15514    gdb_15515               C1CC(=O)N(C1)C=O       3.64677    1.879670    1.282880   6.0316   63.15 -0.2465 -0.0309  0.2155   908.3714  0.119930 -399.865565 -399.858299 -399.857355 -399.897488  25.966 -1516.548063 -1525.320012 -1533.617563 -1415.944566
15515    gdb_15516               C1CN(C(=O)N1)C=O       3.73513    1.931940    1.304750   6.7100   60.06 -0.2502 -0.0112  0.2390   877.4547  0.109155 -415.924733 -415.917589 -415.916645 -415.956506  25.260 -1405.072345 -1413.031669 -1420.736224 -1310.752094
15516    gdb_15517                 C1COC(=O)N1C=O       3.81405    1.952510    1.322220   6.6795   55.87 -0.2680 -0.0253  0.2427   855.1001  0.096564 -435.799883 -435.792902 -435.791958 -435.831677  24.024 -1338.998784 -1346.171840 -1353.283399 -1251.429276
15517    gdb_15518                 CC1=C(CCC1)C#C       3.14595    1.774160    1.172270   0.8858   84.57 -0.2150 -0.0088  0.2063  1033.9859  0.153292 -310.669635 -310.661349 -310.660405 -310.702076  31.045 -1815.213482 -1826.012912 -1836.089451 -1695.698745
15518    gdb_15519                 CC1=C(CCC1)C#N       3.15369    1.793290    1.181670   4.5943   77.82 -0.2485 -0.0320  0.2165  1006.2219  0.143221 -326.776730 -326.768837 -326.767893 -326.808996  28.808 -1733.812387 -1743.969248 -1753.452791 -1620.565210
15519    gdb_15520                 CC1=C(COC1)C#C       3.23575    1.799180    1.181800   1.5907   77.39 -0.2238 -0.0197  0.2041   990.1591  0.129014 -346.585453 -346.577227 -346.576283 -346.618250  29.478 -1626.055287 -1635.114634 -1644.005182 -1519.878881
15520    gdb_15521                 CC1=C(COC1)C#N       3.24338    1.817620    1.190780   3.4976   70.92 -0.2517 -0.0441  0.2075   962.9764  0.118861 -362.690501 -362.682645 -362.681701 -362.723216  27.286 -1543.369681 -1551.772026 -1560.069578 -1443.519194
15521    gdb_15522                 CC1=C(CCC1)C=O       2.91969    1.798240    1.149360   3.7971   78.01 -0.2411 -0.0484  0.1927  1039.5274  0.153740 -347.846684 -347.838562 -347.837618 -347.879249  29.615 -1789.637470 -1800.539184 -1810.615724 -1669.944521
15522    gdb_15523                 CC1=C(CCN1)C=O       3.06038    1.805100    1.164190   5.5144   76.78 -0.2029 -0.0253  0.1776  1009.2036  0.142827 -363.900517 -363.892472 -363.891528 -363.933003  29.137 -1674.813991 -1684.874843 -1694.358386 -1561.448842
15523    gdb_15524                 CC1=C(COC1)C=O       3.01040    1.827860    1.161940   3.8197   71.08 -0.2438 -0.0604  0.1834   994.4554  0.129349 -383.761806 -383.753708 -383.752764 -383.794802  28.111 -1600.042528 -1609.181570 -1618.072117 -1493.734974
15524    gdb_15525               C1CC(=C(C1)N)C=O       3.05917    1.792450    1.161230   5.4592   75.67 -0.2099 -0.0275  0.1824  1007.4273  0.143114 -363.903562 -363.895607 -363.894663 -363.935742  29.556 -1676.724756 -1686.842083 -1696.325627 -1563.167590
15525    gdb_15526               C1C(=C(CO1)N)C=O       3.15686    1.819080    1.172210   5.4604   68.68 -0.2225 -0.0392  0.1833   963.7402  0.118814 -399.817095 -399.809212 -399.808268 -399.849663  27.984 -1486.132702 -1494.517478 -1502.815029 -1385.933948
15526    gdb_15527                   CC1=CCCC1C#C       3.01424    1.864280    1.231760   0.5948   79.93 -0.2337  0.0258  0.2596  1002.2536  0.153276 -310.657529 -310.649354 -310.648410 -310.689920  30.878 -1807.616858 -1818.485941 -1828.562481 -1688.070746
15527    gdb_15528                   CC1=CCCC1C#N       3.00779    1.892730    1.243360   4.0254   74.61 -0.2514  0.0084  0.2598   975.0785  0.143112 -326.766596 -326.758779 -326.757835 -326.798867  28.731 -1727.453211 -1737.657762 -1747.141306 -1614.209172
15528    gdb_15529                   CC1=CCNC1C#N       2.98146    1.966870    1.286620   4.7109   71.09 -0.2355  0.0047  0.2402   941.6864  0.131354 -342.801253 -342.793435 -342.792491 -342.833604  28.348 -1600.596619 -1609.911363 -1618.801910 -1493.780154
15529    gdb_15530                   CC1=CCOC1C#C       2.82414    2.057560    1.340120   1.9053   72.62 -0.2392  0.0141  0.2533   932.3835  0.129000 -346.573196 -346.565173 -346.564229 -346.605751  29.305 -1618.363909 -1627.550641 -1636.441188 -1512.035646
15530    gdb_15531                   CC1=CCOC1C#N       2.81191    2.094880    1.356760   4.4495   67.39 -0.2594 -0.0054  0.2540   905.6746  0.118746 -362.680109 -362.672451 -362.671507 -362.712411  27.259 -1536.848607 -1545.375199 -1553.672751 -1436.738959
15531    gdb_15532                   CC1=CCCC1C=O       2.85421    1.881490    1.277960   2.6272   74.71 -0.2313 -0.0252  0.2060   983.1857  0.153257 -347.836434 -347.828181 -347.827237 -347.869772  29.676 -1783.205503 -1794.025013 -1804.101553 -1663.997618
15532    gdb_15533                   CC1=CCCN1C=O       3.44022    1.904710    1.259980   3.4154   73.88 -0.2063  0.0032  0.2095   951.0106  0.142954 -363.907723 -363.899854 -363.898909 -363.940245  28.497 -1679.335821 -1689.507114 -1698.990030 -1565.993263
15533    gdb_15534                   CC1=CCOC1C=O       2.70690    2.131190    1.400080   3.5357   67.68 -0.2286 -0.0272  0.2014   908.9344  0.128926 -383.751057 -383.743118 -383.742174 -383.783877  28.039 -1593.297434 -1602.536249 -1611.426797 -1486.879438
15534    gdb_15535                   CC1=NCCN1C=O       3.52222    1.941510    1.281330   2.8498   68.74 -0.2391 -0.0150  0.2241   921.6476  0.131470 -379.970592 -379.962791 -379.961847 -380.003545  27.421 -1570.182513 -1579.507296 -1588.397844 -1463.487785
15535    gdb_15536               C1CN(C(=N1)N)C=O       3.74192    1.961460    1.314090   2.0778   65.20 -0.2201 -0.0099  0.2102   884.7578  0.121208 -396.031822 -396.024464 -396.023520 -396.063675  26.807 -1460.000717 -1468.714307 -1477.011859 -1358.993104
15536    gdb_15537                   CC1C=CCC1C#C       3.44438    1.775120    1.312600   0.6034   78.40 -0.2429  0.0210  0.2639   960.4500  0.153629 -310.650675 -310.642725 -310.641781 -310.682714  30.563 -1803.315911 -1814.326184 -1824.402724 -1683.548916
15537    gdb_15538                   CC1C=CCC1C#N       3.43577    1.806530    1.326440   3.9913   73.10 -0.2586  0.0062  0.2647   932.2969  0.143462 -326.759840 -326.752252 -326.751308 -326.791728  28.429 -1723.213760 -1733.562011 -1743.045554 -1609.729385
15538    gdb_15539                   CC1N=CNC1C#N       3.01749    2.132090    1.462770   2.7730   65.58 -0.2477 -0.0028  0.2449   854.4623  0.120609 -358.867970 -358.860597 -358.859652 -358.899786  26.928 -1493.857966 -1502.562770 -1510.859694 -1393.083158
15539    gdb_15540                   CC1N=COC1C#C       3.31210    2.013340    1.406370   1.3694   66.87 -0.2543  0.0135  0.2678   872.5630  0.118412 -362.640482 -362.632871 -362.631927 -362.673167  27.789 -1511.982308 -1520.538393 -1528.835945 -1412.112996
15540    gdb_15541                   CC1N=COC1C#N       3.27278    2.070010    1.432080   2.7881   61.77 -0.2768 -0.0078  0.2690   843.5182  0.108053 -378.745125 -378.737891 -378.736947 -378.777289  25.774 -1429.042561 -1436.946037 -1444.650592 -1335.223690
15541    gdb_15542                   CN1C=NCC1C#N       2.97736    2.124130    1.438440   3.5537   66.37 -0.2322  0.0018  0.2340   866.2825  0.120336 -358.860117 -358.852514 -358.851570 -358.892387  26.696 -1488.930137 -1497.490615 -1505.788167 -1388.440219
15542    gdb_15543                   OC1C=CCC1C#C       2.85461    2.133010    1.481680   1.6671   70.64 -0.2503  0.0120  0.2623   873.1817  0.130311 -346.576534 -346.568979 -346.568035 -346.608240  29.037 -1620.458534 -1629.938940 -1638.829487 -1513.597516
15543    gdb_15544                   OC1C=CCC1C#N       2.87314    2.166780    1.492740   3.9010   65.57 -0.2670 -0.0053  0.2618   848.9116  0.120017 -362.684578 -362.677339 -362.676394 -362.716247  26.990 -1539.652945 -1548.442463 -1556.739387 -1439.146083
15544    gdb_15545                   CC1C=CCC1C=O       2.96203    1.916590    1.319250   2.7748   73.02 -0.2369 -0.0197  0.2172   952.8754  0.153494 -347.827155 -347.819179 -347.818235 -347.859968  29.386 -1777.382847 -1788.376177 -1798.452717 -1657.845520
15545    gdb_15546                   CC1C=CCN1C=O       3.28675    1.845580    1.277560   4.0551   71.03 -0.2362  0.0055  0.2418   952.2258  0.142844 -363.901392 -363.893710 -363.892766 -363.933608  28.204 -1675.363061 -1685.651699 -1695.135242 -1561.828485
15546    gdb_15547                   CC1N=COC1C=O       2.98000    2.178400    1.513600   2.5744   61.64 -0.2524 -0.0361  0.2163   840.3228  0.118549 -399.817354 -399.809882 -399.808938 -399.849952  26.447 -1486.295227 -1494.937909 -1503.235460 -1386.115298
15547    gdb_15548                   OC1C=CCC1C=O       3.14891    1.964280    1.412520   2.5409   65.62 -0.2503 -0.0184  0.2319   882.4652  0.130408 -383.756148 -383.748573 -383.747629 -383.788552  27.803 -1596.492083 -1605.959311 -1614.849858 -1489.813043
15548    gdb_15549                   CC1CC=CC1C#C       2.78484    2.046770    1.396860   0.6802   78.12 -0.2446  0.0170  0.2616   939.4181  0.153520 -310.649626 -310.641641 -310.640696 -310.681780  30.598 -1802.657654 -1813.645965 -1823.721877 -1682.962823
15549    gdb_15550                   CC1CC=CC1C#N       2.80870    2.075300    1.408890   4.0457   72.80 -0.2645 -0.0017  0.2628   913.2113  0.143404 -326.758940 -326.751348 -326.750404 -326.790903  28.417 -1722.649002 -1732.994743 -1742.478286 -1609.211690
15550    gdb_15551                   CC1NC=NC1C#N       3.57698    1.906750    1.398120   5.5928   65.37 -0.2453  0.0047  0.2500   868.3130  0.120667 -358.867797 -358.860481 -358.859537 -358.899505  26.869 -1493.749406 -1502.489979 -1510.787531 -1392.906828
15551    gdb_15552                   CC1OC=NC1C#C       3.26131    2.030800    1.414830   1.8480   66.47 -0.2568  0.0128  0.2696   870.4887  0.118492 -362.641533 -362.633939 -362.632995 -362.674016  27.776 -1512.641820 -1521.208573 -1529.506124 -1412.645751
15552    gdb_15553                   CC1OC=NC1C#N       3.29816    2.056560    1.429430   4.0783   61.40 -0.2772 -0.0072  0.2700   843.7163  0.108183 -378.748140 -378.740910 -378.739966 -378.780396  25.703 -1430.934501 -1438.840486 -1446.545042 -1337.173361
15553    gdb_15554                   CN1CC=CC1C#N       3.18110    1.921610    1.304540   4.5108   70.69 -0.2281 -0.0039  0.2242   929.4873  0.131012 -342.789437 -342.781822 -342.780878 -342.821507  27.736 -1593.181973 -1602.624101 -1611.514648 -1486.189178
15554    gdb_15555                   OC1CC=CC1C#C       3.72598    1.803510    1.378460   1.2317   71.73 -0.2485  0.0160  0.2645   901.1799  0.130052 -346.576939 -346.569377 -346.568433 -346.608582  29.064 -1620.712675 -1630.188688 -1639.079236 -1513.812124
15555    gdb_15556                   OC1CC=CC1C#N       3.67248    1.808670    1.378520   4.8088   66.28 -0.2740 -0.0081  0.2659   882.2804  0.119701 -362.682914 -362.675640 -362.674696 -362.714587  27.131 -1538.608770 -1547.376326 -1555.673877 -1438.104418
15556    gdb_15557                   CC1CC=CC1C=O       2.91163    1.888970    1.291880   2.9236   73.24 -0.2365 -0.0277  0.2088   967.3825  0.153687 -347.827700 -347.819762 -347.818817 -347.860409  29.334 -1777.724839 -1788.742015 -1798.817927 -1658.122251
15557    gdb_15558                   CC1CC=CN1C=O       3.38717    1.793590    1.288480   3.9415   73.01 -0.2111 -0.0011  0.2100   953.8901  0.143009 -363.904886 -363.897226 -363.896282 -363.937109  28.248 -1677.555578 -1687.858020 -1697.341564 -1564.025394
15558    gdb_15559                   CC1CN=CN1C=O       3.36703    1.835710    1.289340   3.7836   68.01 -0.2445 -0.0217  0.2228   933.6070  0.131673 -379.964194 -379.956638 -379.955694 -379.996460  27.100 -1566.167710 -1575.646234 -1584.536781 -1459.041884
15559    gdb_15560                   CC1OC=NC1C=O       3.51143    1.933600    1.366740   1.6922   61.00 -0.2474 -0.0350  0.2124   871.2910  0.118415 -399.821330 -399.813774 -399.812830 -399.854092  26.636 -1488.790203 -1497.380174 -1505.677725 -1388.713185
15560    gdb_15561                   CN1CC=CC1C=O       3.20872    1.785720    1.238690   3.0306   71.21 -0.2146 -0.0287  0.1859   974.3900  0.141243 -363.863508 -363.855485 -363.854541 -363.896603  28.668 -1651.590510 -1661.665167 -1671.148711 -1538.607515
15561    gdb_15562                   OC1CC=CC1C=O       3.41711    1.862600    1.426970   2.7627   65.75 -0.2469 -0.0191  0.2278   882.6053  0.130136 -383.754903 -383.747380 -383.746436 -383.787050  27.808 -1595.710834 -1605.210693 -1614.101240 -1488.870524
15562    gdb_15563                   CC1CCC=C1C#C       3.28404    1.752420    1.199610   0.7059   83.19 -0.2235 -0.0144  0.2091  1016.5139  0.153576 -310.662737 -310.654668 -310.653724 -310.694951  30.746 -1810.884925 -1821.820524 -1831.897064 -1691.227744
15563    gdb_15564                   CC1CCC=C1C#N       3.26551    1.771470    1.206380   4.4381   76.67 -0.2587 -0.0390  0.2197   991.1301  0.143462 -326.769062 -326.761371 -326.760427 -326.801123  28.536 -1729.000648 -1739.284266 -1748.767809 -1615.624832
15564    gdb_15565                   CC1OCC=C1C#C       3.54596    1.744000    1.241600   1.1194   76.22 -0.2299 -0.0252  0.2048   963.6335  0.129226 -346.582865 -346.574940 -346.573995 -346.615228  29.251 -1624.431293 -1633.679521 -1642.569441 -1517.982549
15565    gdb_15566                   CC1OCC=C1C#N       3.52469    1.761780    1.246570   3.1430   69.99 -0.2566 -0.0510  0.2055   939.1771  0.119014 -362.687266 -362.679709 -362.678765 -362.719490  27.085 -1541.339689 -1549.929660 -1558.227211 -1441.181095
15566    gdb_15567                   CN1CCN=C1C#N       3.50152    1.914430    1.273700   5.0063   69.40 -0.2330 -0.0457  0.1873   918.2407  0.120283 -358.861842 -358.854235 -358.853291 -358.893890  26.826 -1490.012590 -1498.570558 -1506.868110 -1389.383365
15567    gdb_15568                   OC1CCC=C1C#C       3.51403    1.688400    1.256780   1.8618   76.11 -0.2339 -0.0232  0.2107   966.1721  0.130043 -346.586137 -346.578259 -346.577315 -346.618375  29.540 -1626.484503 -1635.762223 -1644.652771 -1519.957320
15568    gdb_15569                   OC1CCC=C1C#N       3.42033    1.783530    1.227780   3.8378   69.69 -0.2683 -0.0452  0.2231   943.6968  0.119896 -362.692472 -362.685012 -362.684068 -362.724461  27.276 -1544.606501 -1553.257340 -1561.554891 -1444.300442
15569    gdb_15570                   CC1CCC=C1C=O       3.32464    1.723540    1.269960   3.3064   76.09 -0.2472 -0.0534  0.1938   985.3559  0.154080 -347.840939 -347.833006 -347.832062 -347.873361  29.246 -1786.032431 -1797.052744 -1807.129284 -1666.249748
15570    gdb_15571                   CC1CNC=C1C=O       3.34432    1.799340    1.230110   5.2737   75.40 -0.2076 -0.0282  0.1794   967.9893  0.143227 -363.893788 -363.885997 -363.885053 -363.925950  28.756 -1670.591483 -1680.811722 -1690.295265 -1557.023021
15571    gdb_15572                   CC1OCC=C1C=O       3.47289    1.791130    1.267100   2.9567   69.64 -0.2470 -0.0653  0.1817   941.3952  0.129615 -383.760532 -383.752754 -383.751810 -383.792996  27.825 -1599.243082 -1608.582926 -1617.473473 -1492.601693
15572    gdb_15573                   CN1CCN=C1C=O       3.48413    1.907300    1.268420   2.8247   69.28 -0.2199 -0.0659  0.1541   931.8041  0.131191 -379.938689 -379.930901 -379.929956 -379.971033  27.483 -1550.163093 -1559.496034 -1568.385954 -1443.086212
15573    gdb_15574                   OC1CCC=C1C=O       3.51712    1.823510    1.258840   3.5892   69.35 -0.2551 -0.0657  0.1894   936.3154  0.130974 -383.768172 -383.760774 -383.759830 -383.799967  27.525 -1604.037251 -1613.615548 -1622.506096 -1496.976058
15574    gdb_15575                   OC1CNC=C1C=O       3.62460    1.848890    1.284100   5.1878   68.47 -0.2167 -0.0386  0.1781   902.4347  0.120038 -399.821603 -399.814226 -399.813281 -399.853482  27.090 -1488.961513 -1497.663808 -1505.960732 -1388.330405
15575    gdb_15576                    CC1CCCC1C#C       2.39875    2.105590    1.458950   0.6564   79.37 -0.2561  0.0501  0.3062   968.7242  0.177434 -311.858601 -311.850125 -311.849181 -311.891534  32.120 -1933.448728 -1945.906037 -1957.168568 -1800.871764
15576    gdb_15577                    CC1CCCC1C#N       2.42978    2.119610    1.463430   3.9739   74.21 -0.3079  0.0317  0.3395   945.8780  0.167267 -327.968104 -327.959965 -327.959021 -328.001013  30.003 -1853.558675 -1865.338273 -1876.007809 -1727.344024
15577    gdb_15578                    CC1CCNC1C#N       2.81513    1.963360    1.353830   4.7669   71.29 -0.2365  0.0336  0.2701   949.1863  0.155592 -344.004242 -343.996208 -343.995264 -344.037063  29.657 -1727.631423 -1738.587731 -1748.664270 -1607.738926
15578    gdb_15579                    CC1CCOC1C#C       2.53785    2.136800    1.462750   1.6959   72.44 -0.2515  0.0398  0.2913   927.4742  0.153356 -347.777354 -347.769065 -347.768121 -347.810405  30.534 -1746.132271 -1756.929191 -1767.005731 -1626.744291
15579    gdb_15580                    CC1CCOC1C#N       2.58988    2.144860    1.464930   4.1798   67.43 -0.2750  0.0205  0.2955   904.5739  0.143098 -363.884885 -363.876985 -363.876041 -363.917455  28.523 -1665.004770 -1675.156611 -1684.640154 -1551.692333
15580    gdb_15581                    CC1COCC1C#C       3.22579    1.776010    1.261150   1.0645   72.74 -0.2530  0.0486  0.3016   977.3887  0.153844 -347.776323 -347.768206 -347.767261 -347.809322  30.326 -1745.485309 -1756.390161 -1766.466073 -1626.064699
15581    gdb_15582                    CC1COCC1C#N       3.17334    1.824290    1.278220   3.0149   67.62 -0.2738  0.0279  0.3017   947.9999  0.143527 -363.884577 -363.876758 -363.875814 -363.918343  28.271 -1664.811497 -1675.014166 -1684.497710 -1552.249561
15582    gdb_15583                    CC1OCCC1C#C       3.44840    1.721940    1.279500   1.0737   73.35 -0.2472  0.0498  0.2970   973.2442  0.153352 -347.780583 -347.772366 -347.771422 -347.813707  30.581 -1748.158498 -1759.000598 -1769.077138 -1628.816326
15583    gdb_15584                    CC1OCCC1C#N       2.78856    2.041940    1.416020   4.1290   68.07 -0.2691  0.0265  0.2956   914.3830  0.143277 -363.889310 -363.881440 -363.880496 -363.922518  28.340 -1667.781498 -1677.952163 -1687.435707 -1554.869411
15584    gdb_15585                    CC1OCOC1C#C       2.81643    2.115350    1.459820   1.1988   66.11 -0.2540  0.0327  0.2867   887.2690  0.129328 -383.702954 -383.694943 -383.693999 -383.735774  28.883 -1563.112369 -1572.306003 -1581.196551 -1456.694373
15585    gdb_15586                    CC1OCOC1C#N       2.84780    2.143920    1.471760   3.9069   61.06 -0.2797  0.0123  0.2919   861.6633  0.118998 -399.809188 -399.801545 -399.800601 -399.841616  26.894 -1481.170989 -1489.706366 -1498.003918 -1380.884383
15586    gdb_15587                    CN1CCCC1C#N       3.07927    1.750010    1.445550   4.6555   71.15 -0.2331  0.0268  0.2600   941.3934  0.155484 -343.994650 -343.986623 -343.985679 -344.028112  29.120 -1721.612357 -1732.573057 -1742.649596 -1602.122093
15587    gdb_15588                    NC1CCNC1C#N       2.89754    1.968620    1.365500   4.1344   67.71 -0.2355  0.0296  0.2651   921.8732  0.144901 -360.049144 -360.041279 -360.040335 -360.081837  29.144 -1607.203661 -1617.376837 -1626.860381 -1493.608217
15588    gdb_15589                    NC1CCOC1C#N       2.64223    2.156270    1.487090   3.2130   63.76 -0.2524  0.0145  0.2669   875.5344  0.132346 -379.928942 -379.921202 -379.920258 -379.961395  28.046 -1544.046763 -1553.409825 -1562.300372 -1437.038281
15589    gdb_15590                    NC1COCC1C#N       3.66482    1.714790    1.326030   3.4561   64.69 -0.2581  0.0264  0.2845   913.8817  0.132692 -379.928435 -379.920787 -379.919843 -379.960806  27.734 -1543.728616 -1553.149408 -1562.039956 -1436.668678
15590    gdb_15591                    OC1CCCC1C#C       2.51261    2.111820    1.500920   1.5092   71.97 -0.2530  0.0412  0.2942   914.5252  0.154118 -347.784916 -347.776750 -347.775806 -347.818116  30.671 -1750.877494 -1761.751598 -1771.828137 -1631.583013
15591    gdb_15592                    OC1CCCC1C#N       2.68299    2.042800    1.446050   3.6230   67.06 -0.2754  0.0237  0.2991   905.2598  0.143850 -363.893031 -363.885248 -363.884304 -363.925898  28.646 -1670.116459 -1680.341718 -1689.825261 -1556.990391
15592    gdb_15593                    OC1CCNC1C#N       3.56621    1.801000    1.403620   4.4936   64.33 -0.2443  0.0239  0.2683   889.8251  0.132379 -379.929076 -379.921474 -379.920530 -379.961343  28.067 -1544.130849 -1553.580507 -1562.471055 -1437.005650
15593    gdb_15594                    OC1CCOC1C#C       2.70259    2.125410    1.492510   1.2625   65.28 -0.2563  0.0260  0.2823   875.8988  0.129986 -383.702137 -383.694221 -383.693277 -383.735026  29.096 -1562.599694 -1571.852942 -1580.743489 -1456.224996
15594    gdb_15595                    OC1CCOC1C#N       3.56793    1.860690    1.435850   3.8996   61.07 -0.2760  0.0087  0.2847   862.2842  0.119668 -399.808868 -399.801464 -399.800520 -399.840878  26.982 -1480.970186 -1489.655538 -1497.953089 -1380.421281
15595    gdb_15596                    OC1COCC1C#C       3.57955    1.751250    1.380270   1.3205   66.07 -0.2480  0.0426  0.2906   905.4305  0.130203 -383.700503 -383.692695 -383.691751 -383.732959  28.982 -1561.574344 -1570.895363 -1579.785910 -1454.927935
15596    gdb_15597                    OC1COCC1C#N       3.57747    1.783480    1.398990   4.2800   61.04 -0.2725  0.0231  0.2956   876.3661  0.120091 -399.808016 -399.800663 -399.799719 -399.840083  26.757 -1480.435548 -1489.152903 -1497.450455 -1379.922411
15597    gdb_15598                    CC1CCCC1C=O       2.92990    1.736550    1.211200   2.8983   74.92 -0.2434 -0.0178  0.2256  1036.2677  0.177493 -349.035165 -349.026806 -349.025862 -349.068720  30.891 -1907.568374 -1920.098474 -1931.361005 -1775.125697
15598    gdb_15599                    CC1CCCN1C=O       3.20827    1.708620    1.270340   4.2150   72.53 -0.2356  0.0299  0.2655  1000.4325  0.167009 -365.109928 -365.101874 -365.100929 -365.142670  29.673 -1805.878658 -1817.710968 -1828.379876 -1679.303190
15599    gdb_15600                    CC1CCOC1C=O       2.45629    2.253780    1.549950   3.1229   67.35 -0.2367 -0.0265  0.2102   897.1507  0.153522 -384.954483 -384.946382 -384.945438 -384.987323  29.217 -1720.606460 -1731.520724 -1741.597264 -1600.830052
15600    gdb_15601                    CC1COCC1C=O       2.79211    1.914720    1.339310   2.3670   67.70 -0.2451 -0.0249  0.2202   951.0900  0.153427 -384.953142 -384.944847 -384.943903 -384.986847  29.316 -1719.764971 -1730.557498 -1740.634037 -1600.531358
15601    gdb_15602                    CC1OCCC1C=O       3.02174    1.810040    1.267390   2.3749   68.34 -0.2460 -0.0231  0.2229   975.3223  0.153497 -384.958762 -384.950589 -384.949645 -384.992448  29.295 -1723.291571 -1734.160655 -1744.237194 -1604.046036
15602    gdb_15603                    CC1OCOC1C=O       2.63557    2.279330    1.575050   3.1121   60.94 -0.2477 -0.0318  0.2159   852.2291  0.129369 -420.879908 -420.872004 -420.871059 -420.912798  27.618 -1537.476744 -1546.736894 -1555.626814 -1430.846649
15603    gdb_15604                    OC1CCCC1C=O       3.51824    1.560460    1.286880   3.8055   68.07 -0.2396 -0.0136  0.2259   984.4185  0.153984 -384.961524 -384.953345 -384.952401 -384.995145  29.630 -1725.024751 -1735.890069 -1745.966609 -1605.738428
15604    gdb_15605                    OC1CCOC1C=O       2.92425    2.067850    1.493390   1.9742   60.12 -0.2508 -0.0456  0.2052   861.2282  0.130400 -420.881986 -420.874402 -420.873458 -420.914483  27.535 -1538.780707 -1548.241661 -1557.132208 -1431.904002
15605    gdb_15606                    OC1COCC1C=O       3.62245    1.582950    1.291790   2.9326   61.41 -0.2495 -0.0259  0.2237   943.1315  0.129850 -420.877531 -420.869465 -420.868521 -420.911127  28.052 -1535.985155 -1545.143649 -1554.034196 -1429.798082
15606    gdb_15607                CN=C1C(=O)C=CN1       3.60017    1.904550    1.256000   5.9023   69.62 -0.2290 -0.0735  0.1556   918.8508  0.107255 -378.748958 -378.741391 -378.740447 -378.781234  26.901 -1431.447803 -1439.142318 -1446.846874 -1337.699213
15607    gdb_15608                   CN=C1CN=CN1C       3.21394    1.949820    1.241690   1.2984   73.07 -0.2147  0.0000  0.2146   973.0350  0.142372 -360.065321 -360.056806 -360.055861 -360.099523  29.080 -1617.354874 -1627.120169 -1636.603085 -1504.706341
15608    gdb_15609                   CN=C1NC=NC1C       3.48334    1.812960    1.271470   3.0644   72.37 -0.2255 -0.0042  0.2213   969.3304  0.142410 -360.068929 -360.060544 -360.059600 -360.102054  29.693 -1619.618927 -1629.465798 -1638.949342 -1506.294566
15609    gdb_15610                   CN=C1OCC=C1C       3.08277    1.962380    1.226430   2.5989   75.31 -0.2299 -0.0189  0.2110   991.8052  0.141599 -363.893247 -363.884835 -363.883891 -363.927494  29.309 -1670.252000 -1680.082556 -1689.566100 -1557.991895
15610    gdb_15611                 CN=C1C(=O)CCN1       3.31922    1.837850    1.214420   5.2910   69.60 -0.2311 -0.0498  0.1813   977.0137  0.130833 -379.948050 -379.940080 -379.939136 -379.980720  28.367 -1556.037205 -1565.255940 -1574.146487 -1449.164892
15611    gdb_15612                 CN=C1C(=O)CCO1       3.37060    1.856180    1.229520   3.9801   66.34 -0.2485 -0.0635  0.1850   956.4782  0.118397 -399.824793 -399.816957 -399.816013 -399.857904  27.078 -1490.963267 -1499.377535 -1507.675086 -1391.105249
15612    gdb_15613                   CN=C1OCOC1=N       3.60284    1.873920    1.252240   3.5748   64.14 -0.2656 -0.0378  0.2277   925.5337  0.107269 -415.871670 -415.864011 -415.863067 -415.904705  26.023 -1371.774835 -1379.410992 -1387.115547 -1278.246501
15613    gdb_15614                 CN=C1C(=O)OCO1       3.63381    1.875130    1.256510   4.3180   58.99 -0.2732 -0.0544  0.2188   907.5533  0.095297 -435.771982 -435.764557 -435.763612 -435.804598  25.024 -1321.490656 -1328.385097 -1335.496029 -1234.436960
15614    gdb_15615                    CN=C1OCCC1C       3.28066    1.710600    1.274210   2.5234   74.29 -0.2394  0.0338  0.2732  1021.1233  0.165912 -365.088548 -365.079976 -365.079032 -365.122108  30.621 -1792.462516 -1803.969776 -1814.639311 -1666.400350
15615    gdb_15616                    CN=C1OCCC1O       3.06805    1.899710    1.238080   2.2601   67.26 -0.2551  0.0230  0.2781   978.8642  0.142610 -401.015406 -401.007301 -401.006357 -401.048432  29.056 -1610.232020 -1620.254593 -1629.738137 -1496.949702
15616    gdb_15617                    CN=C1OCOC1C       3.45728    1.737770    1.279700   1.2353   67.05 -0.2525  0.0232  0.2757   978.7651  0.141718 -401.012340 -401.003961 -401.003017 -401.045705  29.143 -1608.308077 -1618.158713 -1627.642257 -1495.238485
15617    gdb_15618                  CC1=C(CCC1)CO       3.12415    1.666410    1.129510   1.4342   78.87 -0.2139  0.0398  0.2537  1085.2953  0.176888 -349.022126 -349.013181 -349.012236 -349.056014  32.406 -1899.386284 -1911.548664 -1922.810568 -1767.152568
15618    gdb_15619                  CC1=C(COC1)CO       3.23121    1.687540    1.140290   2.4377   71.78 -0.2199  0.0289  0.2488  1037.7034  0.152535 -384.939589 -384.930642 -384.929698 -384.974637  30.877 -1711.260341 -1721.643733 -1731.720272 -1592.869473
15619    gdb_15620                  CCC1=C(CCC1)C       2.69747    1.683990    1.149130   0.1469   85.80 -0.2147  0.0376  0.2523  1141.4538  0.200505 -313.104092 -313.094974 -313.094030 -313.137947  33.627 -2087.153920 -2100.985473 -2113.433997 -1941.784557
15620    gdb_15621                  CCC1=C(COC1)C       2.79121    1.698790    1.152680   1.9544   78.79 -0.2192  0.0273  0.2465  1099.4387  0.176343 -349.021623 -349.012626 -349.011682 -349.055662  32.045 -1899.070647 -1911.200396 -1922.462928 -1766.931685
15621    gdb_15622                   CCC1=CCCC1=O       3.32077    1.706160    1.241320   3.1281   75.30 -0.2346 -0.0377  0.1969  1016.8851  0.154126 -347.856779 -347.848693 -347.847749 -347.889692  29.501 -1795.972174 -1806.896478 -1816.973017 -1676.497598
15622    gdb_15623                   CCC1=CCNC1=O       3.41438    1.767320    1.272920   3.7292   71.48 -0.2408 -0.0184  0.2224   976.6147  0.143123 -363.923138 -363.915138 -363.914194 -363.955845  29.050 -1689.008872 -1699.097962 -1708.581505 -1575.782403
15623    gdb_15624                   CCC1=CCOC1=N       3.44386    1.757700    1.274400   2.8951   73.09 -0.2417 -0.0228  0.2188   977.1992  0.143267 -363.897892 -363.890221 -363.889277 -363.930059  28.372 -1673.166780 -1683.462320 -1692.945863 -1559.601456
15624    gdb_15625                   CCC1=CCOC1=O       3.50265    1.769040    1.285490   4.3340   67.55 -0.2665 -0.0366  0.2300   956.2314  0.131093 -383.799991 -383.792457 -383.791513 -383.832164  27.390 -1624.003960 -1633.496916 -1642.387463 -1517.179965
15625    gdb_15626                   CNC1=NCCC1=O       3.39315    1.805430    1.205360   0.5389   68.87 -0.2256 -0.0498  0.1758   983.4363  0.131159 -379.962891 -379.954720 -379.953776 -379.996218  28.452 -1565.350066 -1574.442671 -1583.333219 -1458.890027
15626    gdb_15627               C1CC(=O)C(=C1)CO       3.31646    1.696020    1.145850   2.1614   68.22 -0.2366 -0.0369  0.1997  1007.2075  0.130416 -383.776380 -383.768467 -383.767523 -383.809197  28.300 -1609.187845 -1618.442975 -1627.333522 -1502.767966
15627    gdb_15628               C1C=C(C(=O)N1)CO       3.46149    1.724260    1.167630   2.5962   64.21 -0.2427 -0.0168  0.2259   971.5888  0.119316 -399.842380 -399.834514 -399.833570 -399.875077  27.902 -1501.999267 -1510.394710 -1518.692262 -1401.881461
15628    gdb_15629                   OCC1=CCOC1=N       3.55500    1.716320    1.174420   1.9938   65.96 -0.2422 -0.0214  0.2208   968.7111  0.119474 -399.817547 -399.810025 -399.809080 -399.849646  27.224 -1486.416336 -1495.027642 -1503.324566 -1385.923280
15629    gdb_15630               C1C=C(C(=O)O1)CO       3.59725    1.713850    1.177850   3.7170   60.43 -0.2690 -0.0355  0.2335   950.9952  0.107277 -419.719150 -419.711768 -419.710824 -419.751250  26.229 -1436.942272 -1444.752876 -1452.457432 -1343.187407
15630    gdb_15631                    CC1CCC=C1CO       2.95718    1.648290    1.115990   1.4853   77.40 -0.2226  0.0370  0.2596  1098.3067  0.177100 -349.018586 -349.009894 -349.008949 -349.051799  32.142 -1897.164902 -1909.486042 -1920.747946 -1764.507617
15631    gdb_15632                    CC1OCC=C1CO       3.27009    1.613810    1.151960   2.3626   70.62 -0.2247  0.0262  0.2509  1044.0782  0.152805 -384.940073 -384.931522 -384.930578 -384.973393  30.661 -1711.564055 -1722.195940 -1732.272480 -1592.088852
15632    gdb_15633                    CCC1=CCCC1C       2.89282    1.646910    1.193830   0.2434   84.44 -0.2240  0.0343  0.2583  1114.0756  0.200880 -313.098977 -313.090148 -313.089203 -313.132245  33.299 -2083.944211 -2097.957115 -2110.405011 -1938.206501
15633    gdb_15634                    CCC1=CCCC1O       3.06355    1.666300    1.217600   1.2721   77.49 -0.2295  0.0281  0.2575  1061.4645  0.177344 -349.023997 -349.015360 -349.014416 -349.057270  32.123 -1900.560354 -1912.916006 -1924.178537 -1767.940719
15634    gdb_15635                    CCC1=CCOC1C       3.07055    1.633550    1.238050   1.7056   77.64 -0.2242  0.0242  0.2484  1063.0136  0.176525 -349.020801 -349.012062 -349.011118 -349.054471  31.855 -1898.554835 -1910.846481 -1922.109013 -1766.184321
15635    gdb_15636                    OCC1=CCCC1O       3.20994    1.591480    1.173150   0.7883   69.99 -0.2371  0.0235  0.2606  1038.8664  0.153805 -384.944853 -384.936397 -384.935453 -384.978088  30.819 -1714.563548 -1725.255047 -1735.331586 -1595.035007
15636    gdb_15637                   CCC1C=CCC1=O       3.23403    1.687900    1.179160   2.4572   73.42 -0.2385 -0.0160  0.2225  1037.3758  0.153468 -347.842275 -347.834254 -347.833310 -347.875199  29.586 -1786.870783 -1797.835875 -1807.912415 -1667.403110
15637    gdb_15638                   CCC1C=CNC1=O       3.33782    1.729560    1.206740   3.0845   69.88 -0.2154 -0.0015  0.2140   999.2022  0.142785 -363.914530 -363.906653 -363.905709 -363.946992  29.141 -1683.607275 -1693.773548 -1703.257091 -1570.227066
15638    gdb_15639                   CCC1N=CNC1=N       3.36894    1.780150    1.237030   3.3039   71.12 -0.2311 -0.0038  0.2273   983.1348  0.143616 -360.073914 -360.066049 -360.065104 -360.106321  28.917 -1622.747059 -1632.920235 -1642.403151 -1508.972147
15639    gdb_15640                   CCC1N=CNC1=O       3.41297    1.775450    1.239980   2.3820   65.88 -0.2458 -0.0164  0.2294   965.0042  0.131654 -379.977658 -379.970048 -379.969104 -380.009867  27.712 -1574.616491 -1584.061129 -1592.951677 -1467.454897
15640    gdb_15641                   CCC1N=COC1=O       3.53553    1.764130    1.250670   1.8176   61.45 -0.2733 -0.0282  0.2451   946.2321  0.119262 -399.853413 -399.846065 -399.845121 -399.885461  26.374 -1508.922574 -1517.643067 -1525.940618 -1408.397515
15641    gdb_15642                   CCN1C=CCC1=O       3.29610    1.843650    1.295800   3.1043   70.87 -0.2079  0.0006  0.2085   963.1579  0.142524 -363.914627 -363.906756 -363.905812 -363.947505  28.765 -1683.668143 -1693.838181 -1703.321725 -1570.548978
15642    gdb_15643                   CCN1C=NCC1=N       3.41144    1.844740    1.320010   1.1171   71.17 -0.2203 -0.0034  0.2170   948.4604  0.143879 -360.073561 -360.065777 -360.064833 -360.106268  28.266 -1622.525548 -1632.749553 -1642.233096 -1508.938889
15643    gdb_15644                   CCN1C=NCC1=O       3.34714    1.851910    1.311970   2.7214   66.30 -0.2436 -0.0150  0.2286   938.8683  0.131518 -379.975428 -379.967770 -379.966826 -380.008308  27.341 -1573.217146 -1582.631664 -1591.522211 -1466.476610
15644    gdb_15645                   COC1C=CCC1=O       3.36270    1.803730    1.236620   3.2852   67.11 -0.2397 -0.0252  0.2145   968.9915  0.129335 -383.749104 -383.741237 -383.740293 -383.782209  28.001 -1592.071909 -1601.355905 -1610.246452 -1485.832753
15645    gdb_15646                   COC1C=CNC1=O       3.43880    1.863000    1.268490   3.7670   63.59 -0.2237 -0.0179  0.2058   930.3352  0.118613 -399.819394 -399.811688 -399.810743 -399.851859  27.588 -1487.575345 -1496.071190 -1504.368114 -1387.311957
15646    gdb_15647                   OCC1C=CCC1=O       3.29397    1.724120    1.194180   1.8732   66.12 -0.2426 -0.0193  0.2233   977.6107  0.130022 -383.762969 -383.755179 -383.754235 -383.795604  28.306 -1600.772321 -1610.104635 -1618.995183 -1494.238236
15647    gdb_15648                   OCC1C=CNC1=O       3.39667    1.765550    1.223470   2.6250   62.64 -0.2164 -0.0021  0.2144   939.9165  0.119321 -399.835090 -399.827430 -399.826486 -399.867336  27.867 -1497.424727 -1505.949436 -1514.246988 -1397.023914
15648    gdb_15649                   OCC1N=CNC1=N       3.43585    1.826790    1.263020   5.0416   63.83 -0.2382 -0.0139  0.2243   918.8764  0.120703 -395.996780 -395.989376 -395.988432 -396.028728  27.183 -1438.011547 -1446.696272 -1454.993823 -1337.063547
15649    gdb_15650                   OCC1N=CNC1=O       3.48677    1.815380    1.263370   4.0098   58.67 -0.2550 -0.0266  0.2285   902.1657  0.108678 -415.899839 -415.892676 -415.891732 -415.931608  26.015 -1389.451136 -1397.398537 -1405.103093 -1295.128375
15650    gdb_15651                   OCC1N=COC1=O       3.60916    1.798750    1.270060   2.2926   54.37 -0.2785 -0.0378  0.2407   885.7607  0.096183 -435.774680 -435.767749 -435.766805 -435.806326  24.758 -1323.183675 -1330.388106 -1337.499665 -1235.521295
15651    gdb_15652                    CC1CC=CC1CO       2.82018    1.779780    1.218830   1.4045   75.75 -0.2333  0.0295  0.2628  1038.1062  0.177626 -349.012323 -349.003907 -349.002963 -349.045049  31.793 -1893.234814 -1905.729145 -1916.991677 -1760.271932
15652    gdb_15653                    CC1OC=NC1CO       3.31668    1.752280    1.255960   2.3656   64.08 -0.2484  0.0132  0.2616   960.7602  0.143067 -401.012413 -401.004518 -401.003574 -401.045754  28.656 -1608.353885 -1618.508236 -1627.991779 -1495.269233
15653    gdb_15654                    CCC1C=CCC1C       2.76445    1.747190    1.204470   0.1608   83.06 -0.2340  0.0271  0.2611  1095.9511  0.201162 -313.091175 -313.082578 -313.081634 -313.124006  33.023 -2079.048386 -2093.206872 -2105.655395 -1933.036454
15654    gdb_15655                    CCC1C=CCC1O       3.37644    1.568410    1.215020   1.3535   76.18 -0.2443  0.0187  0.2630  1060.9314  0.177397 -349.018568 -349.010231 -349.009287 -349.051282  31.769 -1897.153607 -1909.697512 -1920.960044 -1764.183195
15655    gdb_15656                    CCC1N=COC1C       3.31114    1.687800    1.229570   1.6637   71.45 -0.2434  0.0247  0.2681  1026.5825  0.166012 -365.088910 -365.080585 -365.079640 -365.122432  30.383 -1792.689674 -1804.351929 -1815.020837 -1666.603663
15656    gdb_15657                    COC1C=CCC1C       2.81957    1.927880    1.289030   0.8811   76.87 -0.2430  0.0157  0.2587  1013.8596  0.176965 -349.008516 -349.000022 -348.999078 -349.041531  31.478 -1890.845887 -1903.291273 -1914.553804 -1758.064355
15657    gdb_15658                    COC1C=CCC1O       3.61725    1.747930    1.342420   1.7642   69.34 -0.2495  0.0136  0.2631   951.0720  0.153820 -384.936246 -384.928224 -384.927280 -384.968836  29.846 -1709.162579 -1720.126416 -1730.202955 -1589.229293
15658    gdb_15659                    OCC1C=CCC1O       3.42224    1.611220    1.236870   0.7534   68.96 -0.2439  0.0200  0.2640   997.0043  0.154120 -384.940102 -384.932043 -384.931098 -384.972520  30.397 -1711.582253 -1722.522873 -1732.598785 -1591.541037
15659    gdb_15660                   CCC1CC=CC1=O       3.40848    1.759190    1.234170   3.3837   74.04 -0.2331 -0.0435  0.1896   997.1234  0.154320 -347.849252 -347.841376 -347.840432 -347.881999  29.167 -1791.248913 -1802.304994 -1812.381534 -1671.670171
15660    gdb_15661                   CCN1CC=CC1=O       3.30991    1.843610    1.287000   4.0011   71.05 -0.2356 -0.0255  0.2101   962.1971  0.143135 -363.914973 -363.907213 -363.906269 -363.947697  28.232 -1683.885261 -1694.124953 -1703.608496 -1570.669460
15661    gdb_15662                   COC1CC=CC1=O       3.48366    1.886060    1.288850   2.8560   67.65 -0.2231 -0.0513  0.1718   931.4506  0.130380 -383.760094 -383.752442 -383.751498 -383.792611  27.593 -1598.968233 -1608.387143 -1617.277691 -1492.360102
15662    gdb_15663                   OCC1CC=CC1=O       3.57497    1.828330    1.277340   4.4278   66.84 -0.2492 -0.0569  0.1923   924.0076  0.131660 -383.775752 -383.768545 -383.767601 -383.807441  27.071 -1608.793769 -1618.491921 -1627.382468 -1501.666060
15663    gdb_15664                    CC1C=CCC1CO       2.79257    1.811770    1.246050   1.2385   75.73 -0.2316  0.0295  0.2611  1024.3867  0.177735 -349.012151 -349.003818 -349.002873 -349.044678  31.742 -1893.126882 -1905.673297 -1916.935201 -1760.039126
15664    gdb_15665                    CC1N=COC1CO       3.18752    1.816840    1.274250   0.2588   63.91 -0.2496  0.0156  0.2652   953.3929  0.142978 -401.010534 -401.002648 -401.001704 -401.043278  28.821 -1607.174796 -1617.334794 -1626.818338 -1493.715521
15665    gdb_15666                    CCC1CC=CC1C       3.13569    1.589960    1.178530   0.1428   82.75 -0.2345  0.0293  0.2637  1108.8940  0.200959 -313.091496 -313.082848 -313.081904 -313.124406  33.101 -2079.249816 -2093.376299 -2105.824823 -1933.287458
15666    gdb_15667                    CCC1CC=CC1O       3.22447    1.615760    1.194040   1.5770   75.65 -0.2497  0.0123  0.2619  1060.9094  0.177620 -349.018903 -349.010525 -349.009581 -349.051691  31.767 -1897.363823 -1909.882000 -1921.144531 -1764.439846
15667    gdb_15668                    CCC1OC=NC1C       3.28052    1.718800    1.240830   1.7569   71.39 -0.2439  0.0253  0.2692  1020.2906  0.166041 -365.089042 -365.080722 -365.079778 -365.122488  30.376 -1792.772505 -1804.437898 -1815.107433 -1666.638804
15668    gdb_15669                    COC1CC=CC1C       3.23231    1.728820    1.259020   0.9802   76.40 -0.2379  0.0256  0.2635  1025.2707  0.176994 -349.008241 -348.999754 -348.998809 -349.041212  31.490 -1890.673322 -1903.123100 -1914.385004 -1757.864180
15669    gdb_15670                    COC1CC=CC1O       3.28042    1.885750    1.333950   1.4122   69.13 -0.2450  0.0179  0.2629   945.3933  0.154025 -384.935798 -384.927794 -384.926850 -384.968507  29.844 -1708.881455 -1719.856587 -1729.933126 -1589.022843
15670    gdb_15671                    COC1OC=NC1C       3.15771    1.988650    1.356720   2.1843   64.99 -0.2553  0.0215  0.2768   928.0273  0.142304 -401.012460 -401.004481 -401.003537 -401.045035  28.622 -1608.383378 -1618.485018 -1627.968562 -1494.818054
15671    gdb_15672                    OCC1CC=CC1O       3.26565    1.656410    1.212680   1.0624   68.65 -0.2506  0.0114  0.2620   999.5175  0.154251 -384.940340 -384.932192 -384.931247 -384.972973  30.461 -1711.731600 -1722.616371 -1732.692284 -1591.825298
15672    gdb_15673                    CC1=CCCC1CO       2.85240    1.799250    1.244270   1.3848   77.14 -0.2215  0.0365  0.2580  1031.1503  0.177345 -349.020937 -349.012276 -349.011332 -349.054082  32.076 -1898.640176 -1910.980768 -1922.243300 -1765.940220
15673    gdb_15674                    CC1=CCOC1CO       2.91649    1.813330    1.204770   2.7884   70.16 -0.2310  0.0165  0.2476  1012.1442  0.153529 -384.945454 -384.937170 -384.936226 -384.978372  30.189 -1714.940681 -1725.740111 -1735.816651 -1595.213219
15674    gdb_15675                    CCC1CCC=C1C       2.78887    1.672130    1.108370   0.2560   84.53 -0.2235  0.0362  0.2596  1148.2846  0.200694 -313.099791 -313.090942 -313.089998 -313.133002  33.359 -2084.455004 -2098.455357 -2110.903880 -1938.681525
15675    gdb_15676                    CCC1OCC=C1C       2.86884    1.768760    1.175990   1.6510   77.83 -0.2241  0.0253  0.2494  1077.7959  0.176282 -349.022627 -349.013852 -349.012908 -349.056070  31.964 -1899.700666 -1911.969722 -1923.232254 -1767.187708
15676    gdb_15677                    COC1CCC=C1C       3.05585    1.756320    1.187220   1.0860   78.14 -0.2304  0.0293  0.2597  1060.8232  0.176680 -349.014428 -349.005703 -349.004759 -349.047853  31.814 -1894.555720 -1906.856151 -1918.118683 -1762.031467
15677    gdb_15678                    COC1OCC=C1C       2.87079    1.959620    1.270110   0.9273   70.88 -0.2430  0.0182  0.2611   993.1224  0.152841 -384.945851 -384.937410 -384.936466 -384.978903  30.120 -1715.189802 -1725.890713 -1735.967253 -1595.546427
15678    gdb_15679                    CCC1CCCC1=O       3.33816    1.616870    1.168830   2.6747   74.79 -0.2323 -0.0134  0.2189  1073.9234  0.177505 -349.051218 -349.042914 -349.041970 -349.084234  31.097 -1917.641776 -1930.206389 -1941.468920 -1784.860872
15679    gdb_15680                    CCC1CCNC1=O       3.40919    1.675540    1.192470   3.6231   71.89 -0.2352  0.0357  0.2709  1036.2802  0.167307 -365.121778 -365.113650 -365.112706 -365.154424  30.202 -1813.314640 -1825.100514 -1835.770049 -1686.678931
15680    gdb_15681                    CCC1CCOC1=N       3.00111    1.826250    1.313310   2.9527   72.26 -0.2548  0.0296  0.2844   991.3451  0.167018 -365.093951 -365.085889 -365.084945 -365.126629  29.841 -1795.852947 -1807.680237 -1818.349772 -1669.237318
15681    gdb_15682                    CCC1CCOC1=O       3.49049    1.683440    1.208310   4.1061   67.56 -0.2605  0.0141  0.2747  1013.0606  0.154859 -384.997889 -384.990018 -384.989074 -385.030353  28.906 -1747.844116 -1758.902707 -1768.979246 -1627.831765
15682    gdb_15683                    CCC1COCC1=O       3.46761    1.637050    1.184240   1.7409   67.64 -0.2403 -0.0253  0.2150  1025.2688  0.153602 -384.965778 -384.957713 -384.956769 -384.998547  29.444 -1727.694174 -1738.631029 -1748.707568 -1607.873213
15683    gdb_15684                    CCC1OCCC1=O       3.07812    1.751200    1.234290   1.7683   67.91 -0.2413 -0.0244  0.2169  1010.0289  0.153402 -384.969983 -384.961847 -384.960903 -385.002981  29.580 -1730.332850 -1741.225151 -1751.301690 -1610.655588
15684    gdb_15685                    CCC1OCOC1=N       3.26736    1.759360    1.264210   1.7850   65.33 -0.2684  0.0199  0.2883   978.6307  0.142697 -401.018197 -401.010274 -401.009330 -401.050958  28.399 -1611.983397 -1622.120178 -1631.603721 -1498.534790
15685    gdb_15686                    CCC1OCOC1=O       3.28669    1.761490    1.259800   2.8290   60.58 -0.2724  0.0022  0.2746   963.5092  0.130476 -420.919374 -420.911544 -420.910600 -420.952236  27.455 -1562.242014 -1571.548600 -1580.439147 -1455.594349
15686    gdb_15687                    CCN1CCCC1=O       3.11073    1.769010    1.252730   3.6086   72.46 -0.2316  0.0384  0.2700  1018.2863  0.167113 -365.120865 -365.112650 -365.111706 -365.154027  29.829 -1812.741724 -1824.473005 -1835.142540 -1686.429810
15687    gdb_15688                    CCN1CCNC1=O       3.18385    1.836140    1.306800   3.7629   68.68 -0.2290  0.0655  0.2945   972.3837  0.156157 -381.176943 -381.168907 -381.167963 -381.209888  29.131 -1699.327002 -1710.281427 -1720.357967 -1579.256293
15688    gdb_15689                    CCN1CCOC1=O       3.27388    1.835910    1.312370   4.7710   64.65 -0.2439  0.0581  0.3020   954.0514  0.143578 -401.054724 -401.046773 -401.045829 -401.087958  27.956 -1634.904418 -1645.023629 -1654.507172 -1521.752623
15689    gdb_15690                    CNC1CCOC1=O       3.02645    1.968290    1.395090   4.4567   64.26 -0.2342  0.0107  0.2450   921.0652  0.143741 -401.030606 -401.022860 -401.021915 -401.062908  28.128 -1619.770156 -1630.018006 -1639.500922 -1506.033523
15690    gdb_15691                    COC1CCCC1=O       3.39074    1.736330    1.224670   2.3750   68.24 -0.2223 -0.0220  0.2003  1002.7684  0.153499 -384.962499 -384.954391 -384.953447 -384.995395  29.562 -1725.636572 -1736.546444 -1746.622983 -1605.895305
15691    gdb_15692                    COC1CCNC1=O       3.03465    1.985500    1.382970   2.8153   65.24 -0.2273  0.0230  0.2503   921.3820  0.143407 -401.033398 -401.025471 -401.024527 -401.065951  28.579 -1621.522162 -1631.656432 -1641.139975 -1507.943033
15692    gdb_15693                    COC1CCOC1=N       2.97500    2.021640    1.417170   2.0209   65.98 -0.2518  0.0173  0.2691   912.8528  0.143119 -401.007847 -401.000059 -400.999115 -401.040193  28.225 -1605.488679 -1615.710173 -1625.193717 -1491.779656
15693    gdb_15694                    COC1CCOC1=O       3.03891    2.025050    1.420340   3.3479   60.99 -0.2484  0.0010  0.2494   894.4915  0.130927 -420.908243 -420.900560 -420.899616 -420.940621  27.316 -1555.257211 -1564.656041 -1573.546588 -1448.305832
15694    gdb_15695                    COC1CNCC1=O       3.45304    1.749790    1.235040   2.1690   64.53 -0.2150 -0.0274  0.1875   975.9051  0.142404 -400.997031 -400.989026 -400.988082 -401.029837  28.848 -1598.701542 -1608.786866 -1618.270410 -1485.281173
15695    gdb_15696                    COC1COCC1=O       3.51308    1.763300    1.243380   1.1761   61.24 -0.2310 -0.0342  0.1968   954.4929  0.129572 -420.875227 -420.867356 -420.866412 -420.907894  27.924 -1534.539374 -1543.820232 -1552.710780 -1427.769345
15696    gdb_15697                    COC1OCCC1=O       3.10444    1.908380    1.346900   2.4365   61.06 -0.2459 -0.0307  0.2152   926.6677  0.129819 -420.888059 -420.880162 -420.879218 -420.920946  27.809 -1542.591570 -1551.856112 -1560.746660 -1435.959593
15697    gdb_15698                    OCC1CCCC1=O       3.48522    1.678040    1.204060   3.7590   67.47 -0.2480 -0.0286  0.2194   999.9987  0.154807 -384.977171 -384.969481 -384.968537 -385.009383  29.066 -1734.843384 -1746.015555 -1756.092094 -1614.672901
15698    gdb_15699                    OCC1CCNC1=O       3.56832    1.746360    1.234680   5.0135   64.55 -0.2514  0.0223  0.2737   960.4087  0.144708 -401.048926 -401.041447 -401.040503 -401.080821  28.037 -1631.266121 -1641.681516 -1651.165059 -1517.274091
15699    gdb_15700                    OCC1CCOC1=N       3.59016    1.742670    1.236370   3.9276   65.37 -0.2519  0.0169  0.2688   959.1502  0.144400 -401.023430 -401.016081 -401.015136 -401.055224  27.657 -1615.267152 -1625.764122 -1635.247038 -1501.211744
15700    gdb_15701                    OCC1CCOC1=O       3.63483    1.755550    1.247700   4.4856   60.35 -0.2654  0.0005  0.2659   939.4729  0.132181 -420.923602 -420.916341 -420.915397 -420.955372  26.846 -1564.895122 -1574.558760 -1583.449308 -1457.562217
15701    gdb_15702                    OCC1COCC1=O       3.63102    1.695640    1.220030   2.0678   60.43 -0.2555 -0.0404  0.2152   952.1571  0.130794 -420.890068 -420.882580 -420.881636 -420.922134  27.483 -1543.852235 -1553.373429 -1562.263977 -1436.705073
15702    gdb_15703                    OCC1NCCC1=O       3.04222    1.783140    1.253570   3.6728   63.96 -0.2317 -0.0265  0.2052   964.4798  0.143562 -401.012578 -401.004875 -401.003931 -401.045107  28.509 -1608.457424 -1618.732257 -1628.215800 -1494.863235
15703    gdb_15704                    OCC1OCCC1=O       3.13280    1.796910    1.258030   3.0457   60.60 -0.2482 -0.0333  0.2150   946.4297  0.130431 -420.891389 -420.883701 -420.882757 -420.923913  27.903 -1544.681174 -1554.076867 -1562.967414 -1437.821412
15704    gdb_15705                    OCC1OCOC1=N       3.32863    1.798690    1.282080   2.7496   58.16 -0.2673  0.0110  0.2783   918.6387  0.119614 -436.939095 -436.931575 -436.930631 -436.971474  26.805 -1426.012947 -1434.624881 -1442.922433 -1325.439570
15705    gdb_15706                    OCC1OCOC1=O       3.42944    1.762920    1.221840   3.0909   53.66 -0.2793 -0.0056  0.2737   924.5661  0.107360 -456.840482 -456.833094 -456.832150 -456.872811  25.905 -1376.403341 -1384.209553 -1391.914108 -1282.536152
15706    gdb_15707                     CC1CCCC1CO       2.54653    1.764330    1.234410   1.2676   77.09 -0.2614  0.0762  0.3376  1075.5493  0.201450 -350.219194 -350.210258 -350.209314 -350.252758  33.402 -2022.705608 -2036.650741 -2049.099264 -1876.897617
15707    gdb_15708                     CC1CCOC1CO       3.19948    1.609110    1.238380   2.6164   70.30 -0.2494  0.0744  0.3238  1037.0171  0.177733 -386.145923 -386.137286 -386.136342 -386.179715  31.520 -1840.394163 -1852.749188 -1864.011719 -1707.844182
15708    gdb_15709                     CC1COCC1CO       2.69034    1.793850    1.257280   2.0885   70.29 -0.2393  0.0759  0.3152  1024.5822  0.177652 -386.139304 -386.130630 -386.129686 -386.172746  31.651 -1836.240681 -1848.572488 -1859.835020 -1703.471072
15709    gdb_15710                     CC1OCCC1CO       3.15526    1.573220    1.168970   2.0506   70.76 -0.2389  0.0741  0.3130  1062.3416  0.177333 -386.143435 -386.134775 -386.133831 -386.176868  31.840 -1838.832921 -1851.173513 -1862.436044 -1706.057664
15710    gdb_15711                     CC1OCOC1CO       2.92234    1.846800    1.278680   1.9204   63.50 -0.2519  0.0775  0.3294   972.9188  0.154141 -422.073669 -422.065537 -422.064593 -422.106391  29.733 -1658.720895 -1669.615079 -1679.691618 -1538.614417
15711    gdb_15712                     CCC1CCCC1C       3.07786    1.468950    1.170470   0.0781   84.19 -0.2935  0.0761  0.3696  1165.2474  0.224805 -314.298143 -314.288975 -314.288030 -314.331832  34.691 -2208.580049 -2224.157332 -2237.791220 -2049.735558
15712    gdb_15713                     CCC1CCCC1O       3.25660    1.491070    1.202370   1.3491   77.53 -0.2604  0.0689  0.3293  1110.1347  0.201154 -350.226139 -350.217142 -350.216198 -350.260141  33.463 -2027.063658 -2040.970512 -2053.419036 -1881.530516
15713    gdb_15714                     CCC1CCOC1C       3.12267    1.536740    1.157010   1.5944   77.68 -0.2374  0.0809  0.3184  1122.6006  0.200783 -350.222653 -350.213758 -350.212814 -350.256244  33.122 -2024.876162 -2038.847022 -2051.295546 -1879.085113
15714    gdb_15715                     CCC1COCC1C       2.72786    1.684200    1.144820   1.5852   77.27 -0.2453  0.0770  0.3223  1120.3838  0.201281 -350.217049 -350.208264 -350.207320 -350.250683  32.854 -2021.359601 -2035.399488 -2047.848011 -1875.595536
15715    gdb_15716                     CCC1COCC1O       3.30579    1.545290    1.211690   1.7011   70.72 -0.2405  0.0678  0.3082  1061.5706  0.177104 -386.144195 -386.135415 -386.134471 -386.177788  31.865 -1839.309828 -1851.575119 -1862.837650 -1706.634972
15716    gdb_15717                     CCC1OCCC1C       3.13205    1.586680    1.214910   1.3298   77.81 -0.2425  0.0794  0.3218  1100.3637  0.200827 -350.223651 -350.214674 -350.213730 -350.257690  33.040 -2025.502416 -2039.421820 -2051.870344 -1879.992491
15717    gdb_15718                     CCC1OCCC1O       3.32988    1.614580    1.260030   2.6331   71.24 -0.2378  0.0648  0.3026  1038.9553  0.177125 -386.148918 -386.140264 -386.139320 -386.182234  31.881 -1842.273553 -1854.617910 -1865.880441 -1709.424877
15718    gdb_15719                     CCC1OCOC1C       2.88666    1.791160    1.247600   1.2411   71.01 -0.2495  0.0880  0.3375  1038.2355  0.177058 -386.151243 -386.142650 -386.141706 -386.184522  31.389 -1843.732511 -1856.115146 -1867.377678 -1710.860618
15719    gdb_15720                     COC1CCCC1C       2.51443    1.921440    1.296010   1.0149   78.07 -0.2453  0.0773  0.3226  1055.9449  0.200734 -350.217650 -350.208618 -350.207674 -350.251748  33.092 -2021.736734 -2035.621626 -2048.070149 -1876.263833
15720    gdb_15721                     COC1CCCC1O       3.37207    1.583050    1.278040   1.7802   70.99 -0.2425  0.0678  0.3103  1033.6358  0.177023 -386.137767 -386.128945 -386.128000 -386.171575  31.914 -1835.276200 -1847.515135 -1858.777039 -1702.736259
15721    gdb_15722                     COC1CCOC1C       2.79562    1.905270    1.330530   2.4207   71.39 -0.2358  0.0754  0.3112   999.8258  0.176647 -386.139637 -386.130906 -386.129962 -386.173226  31.499 -1836.449642 -1848.745680 -1860.008212 -1703.772276
15722    gdb_15723                     COC1COCC1C       2.63285    1.944390    1.302460   1.9058   71.22 -0.2397  0.0776  0.3173  1011.1828  0.176774 -386.135802 -386.127025 -386.126080 -386.169404  31.453 -1834.043145 -1846.310318 -1857.572222 -1701.373937
15723    gdb_15724                     COC1COCC1O       3.36320    1.742080    1.260790   1.8800   63.56 -0.2468  0.0639  0.3107   974.5536  0.154199 -422.060513 -422.052423 -422.051478 -422.093447  29.671 -1650.465387 -1661.385926 -1671.461838 -1530.491941
15724    gdb_15725                     COC1OCCC1C       2.64063    2.017300    1.346660   0.6180   71.08 -0.2539  0.0860  0.3399   994.5766  0.177308 -386.151082 -386.142433 -386.141489 -386.184301  31.321 -1843.631482 -1855.978977 -1867.241508 -1710.721938
15725    gdb_15726                     COC1OCCC1O       2.71180    2.051750    1.367390   1.2763   63.75 -0.2555  0.0863  0.3418   943.6497  0.154073 -422.076789 -422.068542 -422.067598 -422.109740  29.833 -1660.678723 -1671.500743 -1681.577283 -1540.715945
15726    gdb_15727                     OCC1CCCC1O       3.32011    1.518810    1.219120   1.5050   70.41 -0.2563  0.0684  0.3247  1048.4048  0.177719 -386.147281 -386.138483 -386.137539 -386.181560  32.173 -1841.246320 -1853.500316 -1864.762848 -1709.001936
15727    gdb_15728                     OCC1COCC1O       3.34765    1.578980    1.226660   2.5224   63.68 -0.2401  0.0676  0.3077  1001.6957  0.153695 -422.065157 -422.056586 -422.055642 -422.098694  30.572 -1653.379538 -1663.998246 -1674.074785 -1533.784481
15728    gdb_15729                     OCC1OCCC1O       3.32822    1.673940    1.282840   3.9430   63.67 -0.2428  0.0594  0.3023   973.3455  0.154336 -422.071424 -422.063251 -422.062307 -422.104314  30.194 -1657.312137 -1668.180593 -1678.257133 -1537.311081
15729    gdb_15730                 C#CCC(=O)C1CC1       6.85223    1.034440    0.972060   2.8762   72.22 -0.2475 -0.0150  0.2325  1197.4753  0.128140 -346.576368 -346.567945 -346.567001 -346.610013  30.236 -1620.354367 -1629.290095 -1638.180643 -1514.710090
15730    gdb_15731                 O=C(CC#C)C1CN1       6.92198    1.048600    0.982900   2.2468   68.63 -0.2590 -0.0298  0.2292  1162.9540  0.117101 -362.615627 -362.607406 -362.606462 -362.649030  29.108 -1496.385572 -1504.558877 -1512.856428 -1396.966811
15731    gdb_15732                 O=C(CC#C)C1CO1       2.99611    1.695750    1.260600   2.0788   63.82 -0.2495 -0.0379  0.2116   955.5651  0.104165 -382.489371 -382.481230 -382.480286 -382.522789  28.530 -1429.429734 -1436.764687 -1444.469242 -1336.757950
15732    gdb_15733                 C#CCC(=O)N1CC1       3.19861    1.645060    1.265050   2.9568   67.75 -0.2471 -0.0031  0.2441   968.2591  0.117079 -362.622453 -362.614242 -362.613298 -362.655804  29.044 -1500.668948 -1508.848528 -1517.146080 -1401.217557
15733    gdb_15734                 C1CC1C(=O)CC#N       6.91006    1.036500    0.974980   6.0370   67.23 -0.2702 -0.0337  0.2365  1168.5555  0.117906 -362.683324 -362.675278 -362.674334 -362.716802  28.146 -1538.866049 -1547.149167 -1555.446719 -1439.494351
15734    gdb_15735                 O=C(CC#N)C1CN1       6.96923    1.050950    0.986250   4.5279   63.77 -0.2755 -0.0487  0.2268  1134.1431  0.106819 -378.721638 -378.713789 -378.712845 -378.754877  27.047 -1414.304257 -1421.821815 -1429.526370 -1321.159959
15735    gdb_15736                 O=C(CC#N)C1CO1       2.95200    1.749390    1.270330   4.7746   59.04 -0.2767 -0.0584  0.2183   926.7953  0.093870 -398.595443 -398.587689 -398.586744 -398.628700  26.438 -1347.386697 -1354.075316 -1361.186248 -1260.991258
15736    gdb_15737                 C1CN1C(=O)CC#N       3.14177    1.729530    1.256090   2.8429   63.03 -0.2683 -0.0215  0.2468   939.8334  0.106752 -378.729643 -378.721762 -378.720818 -378.763342  26.969 -1419.327467 -1426.824944 -1434.529500 -1326.471822
15737    gdb_15738                 C1CC1C(=N)NC=O       3.37115    1.537940    1.151750   1.0066   69.15 -0.2553 -0.0222  0.2331  1028.1466  0.131437 -379.941121 -379.933223 -379.932279 -379.974683  28.319 -1551.689195 -1560.953110 -1569.843658 -1445.376620
15738    gdb_15739                 N=C(NC=O)C1CN1       5.74750    1.161180    1.018790   3.9653   64.88 -0.2464 -0.0251  0.2213  1106.8126  0.119557 -395.968076 -395.960084 -395.959140 -396.001850  27.727 -1419.999529 -1428.315278 -1436.612830 -1320.197360
15739    gdb_15740                 N=C(NC=O)C1CO1       3.39544    1.700090    1.212430   1.5310   61.19 -0.2672 -0.0287  0.2385   943.1766  0.107527 -415.863402 -415.855858 -415.854914 -415.895966  26.512 -1366.586590 -1374.294911 -1381.999466 -1272.762700
15740    gdb_15741                 C1CN1C(=N)NC=O       3.10258    2.003490    1.274930   1.5563   65.39 -0.2424 -0.0109  0.2315   915.9561  0.119694 -395.980822 -395.973148 -395.972204 -396.013239  27.409 -1427.997758 -1436.513056 -1444.810607 -1327.344060
15741    gdb_15742                 N=C(OC=O)C1CC1       6.33647    1.044770    0.967380   4.5833   64.61 -0.2699 -0.0264  0.2435  1176.1961  0.117782 -399.814379 -399.806344 -399.805400 -399.848304  27.803 -1484.428388 -1492.717782 -1501.015333 -1385.081163
15742    gdb_15743                 N=C(OC=O)C1CN1       3.75637    1.419570    1.112670   2.8092   61.56 -0.2682 -0.0357  0.2324  1022.8496  0.106906 -415.855275 -415.847463 -415.846519 -415.888802  26.690 -1361.486825 -1369.026973 -1376.731528 -1268.267225
15743    gdb_15744                 N=C(OC=O)C1CO1       6.55315    1.069290    0.972220   3.0283   56.99 -0.2799 -0.0361  0.2439  1122.2280  0.093902 -435.734165 -435.726457 -435.725513 -435.767314  25.973 -1297.760148 -1304.477004 -1311.588564 -1211.040914
15744    gdb_15745                 C1CC1C(=O)NC=N       6.68996    1.018350    0.949310   1.8999   71.56 -0.2576 -0.0170  0.2406  1219.1262  0.131532 -379.951355 -379.943416 -379.942472 -379.984236  28.530 -1558.111122 -1567.349310 -1576.239857 -1451.371214
15745    gdb_15746                 N=CNC(=O)C1CN1       6.87425    1.029050    0.955130   1.2556   68.10 -0.2628 -0.0289  0.2339  1186.8551  0.120439 -395.990760 -395.983012 -395.982068 -396.023418  27.438 -1434.233943 -1442.702804 -1451.000356 -1333.731474
15746    gdb_15747                 N=CNC(=O)C1CO1       7.00039    1.018800    0.944670   2.2315   64.06 -0.2642 -0.0348  0.2294  1181.0774  0.107169 -415.863441 -415.855671 -415.854727 -415.896491  26.914 -1366.611063 -1374.177567 -1381.882122 -1273.092142
15747    gdb_15748                 C1CN1C(=O)NC=N       5.52992    1.171840    1.007970   2.3065   67.49 -0.2540 -0.0083  0.2457  1127.0371  0.119771 -395.993204 -395.985344 -395.984400 -396.026183  27.579 -1435.767575 -1444.166155 -1452.463707 -1335.466536
15748    gdb_15749                 N=COC(=O)C1CC1       6.73526    1.059280    0.985680   1.5379   66.34 -0.2743 -0.0232  0.2510  1171.2058  0.118424 -399.822560 -399.814682 -399.813737 -399.855623  27.557 -1489.562039 -1497.949952 -1506.246876 -1389.673901
15749    gdb_15750                 N=COC(=O)C1CN1       6.92588    1.070580    0.991790   1.4764   62.95 -0.2697 -0.0356  0.2341  1139.5219  0.107275 -415.860410 -415.852710 -415.851766 -415.893275  26.504 -1364.709083 -1372.319512 -1380.024068 -1271.074073
15750    gdb_15751                 N=COC(=O)C1CO1       3.93975    1.403420    1.111310   1.6111   57.98 -0.2798 -0.0402  0.2396  1018.5108  0.094112 -435.733849 -435.726176 -435.725232 -435.766883  25.929 -1297.561855 -1304.300674 -1311.412234 -1210.770458
15751    gdb_15752                 N=COC(=O)N1CC1       5.29178    1.257460    1.051390   1.9928   62.64 -0.2705 -0.0103  0.2602  1073.6674  0.106808 -415.862613 -415.854857 -415.853913 -415.895532  26.545 -1366.091486 -1373.666774 -1381.371330 -1272.490361
15752    gdb_15753                 C1CC1C(=O)CC=O       5.21043    1.033260    0.982820   3.0445   67.97 -0.2475 -0.0373  0.2102  1197.3220  0.128380 -383.755749 -383.747388 -383.746444 -383.790469  28.895 -1596.241706 -1605.215713 -1614.106260 -1491.015977
15753    gdb_15754                 O=CCC(=O)C1CN1       5.20583    1.054880    0.994040   1.2007   64.32 -0.2576 -0.0459  0.2117  1159.4309  0.117249 -399.794963 -399.786799 -399.785855 -399.829237  27.831 -1472.244673 -1480.453118 -1488.750670 -1373.116449
15754    gdb_15755                 O=CCC(=O)C1CO1       2.73926    1.813130    1.283120   0.3451   59.43 -0.2609 -0.0600  0.2009   931.0676  0.104671 -419.671348 -419.663391 -419.662447 -419.704695  27.125 -1406.946087 -1414.395873 -1422.100429 -1313.973726
15755    gdb_15756                 C1CN1C(=O)CC=O       3.97706    1.280290    1.083260   2.7704   63.85 -0.2540 -0.0327  0.2213  1075.0923  0.116907 -399.802417 -399.794204 -399.793260 -399.836742  27.865 -1476.922125 -1485.099822 -1493.397374 -1377.825904
15756    gdb_15757                 C1CC1C(=O)NC=O       6.38869    1.116050    1.026120   5.6463   65.23 -0.2494 -0.0302  0.2192  1123.0286  0.118540 -399.837701 -399.829771 -399.828826 -399.870938  27.734 -1499.063153 -1507.418435 -1515.715359 -1399.284202
15757    gdb_15758                 O=CNC(=O)C1CN1       6.52234    1.131530    1.035410   4.6803   61.78 -0.2612 -0.0422  0.2190  1089.6977  0.107516 -415.877084 -415.869368 -415.868424 -415.910012  26.609 -1375.172168 -1382.772557 -1390.477113 -1281.576691
15758    gdb_15759                 O=CNC(=O)C1CO1       6.73425    1.114850    1.020770   5.6335   57.78 -0.2582 -0.0476  0.2106  1085.8984  0.094217 -435.749322 -435.741576 -435.740632 -435.782616  26.113 -1307.271302 -1313.964313 -1321.075872 -1220.643057
15759    gdb_15760                 C1CN1C(=O)NC=O       5.78277    1.244490    1.091060   5.4589   61.48 -0.2553 -0.0240  0.2313  1043.5564  0.106911 -415.880873 -415.873063 -415.872118 -415.914114  26.688 -1377.549800 -1385.091203 -1392.795131 -1284.150733
15760    gdb_15761                 CC#CC(=O)C1CC1       5.58216    0.954330    0.874970   3.3182   78.04 -0.2522 -0.0458  0.2065  1342.7632  0.128587 -346.588415 -346.579520 -346.578576 -346.624908  30.076 -1627.913968 -1636.553512 -1645.444060 -1524.056836
15761    gdb_15762                 CC#CC(=O)C1CN1       5.67724    0.968970    0.882210   3.6730   74.82 -0.2558 -0.0580  0.1978  1306.4351  0.117575 -362.628251 -362.619581 -362.618636 -362.664361  28.946 -1504.307245 -1512.198799 -1520.495723 -1406.587151
15762    gdb_15763                 CC#CC(=O)C1CO1       3.10964    1.379210    1.026510   3.1803   68.55 -0.2588 -0.0581  0.2007  1128.0191  0.104443 -382.503023 -382.494416 -382.493472 -382.538312  28.416 -1437.996487 -1445.039020 -1452.743576 -1346.498772
15763    gdb_15764                 CC#CC(=O)N1CC1       4.39813    1.148810    0.942610   3.7177   73.78 -0.2497 -0.0328  0.2170  1220.8836  0.117127 -362.633043 -362.624331 -362.623387 -362.668506  29.022 -1507.314269 -1515.179466 -1523.477018 -1409.188176
15764    gdb_15765                  CC#CC(C)C1CC1       3.53751    1.080840    0.871010   0.1872   84.12 -0.2392  0.0619  0.3012  1381.2442  0.175225 -311.838715 -311.828991 -311.828047 -311.874600  34.220 -1920.970084 -1932.644261 -1943.906793 -1790.245526
15765    gdb_15766                  CC#CC(C)C1CO1       3.79868    1.056720    0.867270   1.9897   76.70 -0.2467  0.0538  0.3005  1344.4278  0.151301 -347.761913 -347.752427 -347.751483 -347.797995  32.458 -1736.442905 -1746.488696 -1756.565236 -1618.956905
15766    gdb_15767                  CC#CC(C)N1CC1       2.92675    1.370570    1.054160   1.6137   80.20 -0.2310  0.0497  0.2807  1193.9295  0.163535 -327.873147 -327.863654 -327.862709 -327.909256  33.156 -1793.972302 -1804.902254 -1815.571162 -1669.765681
15767    gdb_15768                  CC#CC(O)C1CC1       3.76559    1.068010    0.874480   1.9136   77.09 -0.2481  0.0412  0.2893  1343.2996  0.151565 -347.761048 -347.751492 -347.750547 -347.797277  33.050 -1735.900110 -1745.901975 -1755.977887 -1618.506353
15768    gdb_15769                  CC#CC(O)C1CN1       4.64767    1.031920    0.932970   2.8252   73.32 -0.2373  0.0306  0.2679  1282.1385  0.140709 -363.802460 -363.793130 -363.792186 -363.838346  31.852 -1613.282341 -1622.536844 -1632.020387 -1502.050723
15769    gdb_15770                  CC#CC(O)C1CO1       4.69349    1.040650    0.940290   1.5828   69.56 -0.2518  0.0392  0.2910  1259.7308  0.128217 -383.685020 -383.676050 -383.675106 -383.720941  30.722 -1551.858622 -1560.450476 -1569.341023 -1447.386532
15770    gdb_15771                  CC(CC#C)C1CC1       4.45624    1.078780    0.944560   0.7767   80.98 -0.2556  0.0575  0.3131  1269.6910  0.175169 -311.829209 -311.820066 -311.819122 -311.862996  34.099 -1915.004983 -1927.043743 -1938.306275 -1782.963912
15771    gdb_15772                  CC(CC#C)C1CO1       4.49386    1.105550    0.960830   1.7879   73.80 -0.2608  0.0535  0.3143  1215.0367  0.151227 -347.751760 -347.742825 -347.741881 -347.785538  32.363 -1730.071806 -1740.463355 -1750.539894 -1611.140025
15772    gdb_15773                  CC(CC#C)N1CC1       3.28645    1.372760    1.099650   1.8279   77.58 -0.2264  0.0609  0.2873  1131.8658  0.163348 -327.857748 -327.848792 -327.847848 -327.891478  33.169 -1784.309291 -1795.576215 -1806.245751 -1658.609826
15773    gdb_15774                  CC(CC#N)C1CC1       4.48340    1.083340    0.946620   4.1618   75.86 -0.2912  0.0375  0.3287  1240.1770  0.164999 -327.938462 -327.929699 -327.928755 -327.972083  31.953 -1834.958053 -1846.346086 -1857.015622 -1709.190189
15774    gdb_15775                  CC(CC#N)C1CN1       4.51642    1.094510    0.955570   3.0430   72.18 -0.2575  0.0319  0.2894  1209.7127  0.153787 -343.977517 -343.968872 -343.967928 -344.011141  30.996 -1710.861245 -1721.434145 -1731.510684 -1591.472638
15775    gdb_15776                  CC(CC#N)C1CO1       4.49073    1.115400    0.965920   4.1572   68.71 -0.2818  0.0331  0.3150  1183.3412  0.141049 -363.860409 -363.851856 -363.850912 -363.894017  30.221 -1649.645860 -1659.387937 -1668.871481 -1536.984777
15776    gdb_15777                  CC(CC#N)N1CC1       3.27851    1.394400    1.110180   5.1752   72.63 -0.2412  0.0411  0.2823  1099.7502  0.153205 -343.967397 -343.958823 -343.957879 -344.000969  31.017 -1704.510854 -1715.128307 -1725.204846 -1585.089617
15777    gdb_15778                  CN(CC#N)C1CC1       5.67969    1.093680    1.002800   4.1589   72.68 -0.2238  0.0248  0.2486  1172.9107  0.153357 -343.959522 -343.950957 -343.950013 -343.992968  30.978 -1699.569221 -1710.192321 -1720.268860 -1580.068917
15778    gdb_15779                  NC(CC#N)C1CN1       4.59082    1.095250    0.961800   4.2724   68.92 -0.2490  0.0347  0.2837  1189.8200  0.142939 -360.019676 -360.011136 -360.010192 -360.053203  30.563 -1588.712226 -1598.461833 -1607.945377 -1475.640124
15779    gdb_15780                  OC(CC#C)C1CC1       5.87085    1.046210    0.981090   1.5571   73.91 -0.2573  0.0483  0.3056  1211.4287  0.151607 -347.752571 -347.743634 -347.742689 -347.786285  32.864 -1730.580716 -1740.971010 -1751.046922 -1611.608774
15780    gdb_15781                  OC(CC#C)C1CN1       6.03101    1.086460    1.014130   2.3867   70.32 -0.2404  0.0379  0.2783  1153.3677  0.141118 -363.797210 -363.788685 -363.787741 -363.830368  31.362 -1609.987919 -1619.747566 -1629.231110 -1497.044456
15781    gdb_15782                  OC(CC#C)C1CO1       4.64137    1.193010    1.043980   1.9328   66.31 -0.2567  0.0529  0.3096  1111.4154  0.127964 -383.672960 -383.664358 -383.663414 -383.706708  30.895 -1544.290864 -1553.113640 -1562.004188 -1438.455196
15782    gdb_15783                  OC(CC#N)C1CC1       5.88930    1.047380    0.982530   4.7882   68.92 -0.2882  0.0294  0.3176  1183.8963  0.141552 -363.860748 -363.852287 -363.851343 -363.894112  30.622 -1649.858585 -1659.658394 -1669.141937 -1537.044390
15783    gdb_15784                  OC(CC#N)C1CN1       6.03002    1.053980    0.987600   3.5168   65.18 -0.2590  0.0214  0.2804  1154.0064  0.130543 -379.900719 -379.892445 -379.891500 -379.933945  29.524 -1526.336576 -1535.364548 -1544.254468 -1419.813159
15784    gdb_15785                  OC(CC#N)C1CO1       4.64125    1.204130    1.053740   4.9492   61.38 -0.2868  0.0320  0.3188  1079.1138  0.117814 -399.781122 -399.772950 -399.772006 -399.814523  28.706 -1463.559321 -1471.762746 -1480.060298 -1363.883281
15785    gdb_15786                  CC(CC=O)C1CC1       4.57733    1.016050    0.891670   2.8237   76.07 -0.2466 -0.0188  0.2278  1309.4587  0.174910 -349.006381 -348.997169 -348.996225 -349.041036  32.933 -1889.506155 -1901.500990 -1912.763521 -1757.753738
15786    gdb_15787                  CC(CC=O)C1CO1       4.54179    1.047220    0.911500   2.9231   68.98 -0.2508 -0.0226  0.2283  1249.0722  0.151068 -384.928868 -384.919886 -384.918942 -384.963505  31.158 -1704.532817 -1714.894246 -1724.970785 -1585.884043
15787    gdb_15788                  CC(CC=O)N1CC1       3.69730    1.173500    0.996370   3.8089   72.80 -0.2289 -0.0134  0.2155  1203.8890  0.163321 -365.037095 -365.028105 -365.027161 -365.071624  31.987 -1760.175295 -1771.420256 -1782.089792 -1634.721186
15788    gdb_15789                  CC(NC=O)C1CC1       2.68829    1.630090    1.161270   3.6042   72.44 -0.2468  0.0326  0.2794  1079.5425  0.165000 -365.081319 -365.072439 -365.071494 -365.115244  32.085 -1787.926253 -1799.240240 -1809.909148 -1662.093128
15789    gdb_15790                  CC(NC=O)C1CN1       2.58502    1.830690    1.206900   4.1649   68.82 -0.2361  0.0215  0.2577  1023.5989  0.154066 -381.122666 -381.114051 -381.113107 -381.155977  30.992 -1665.267696 -1675.858793 -1685.935333 -1545.426655
15790    gdb_15791                  CC(NC=O)C1CO1       3.40963    1.409590    1.154240   2.4143   65.62 -0.2525  0.0287  0.2812  1054.3497  0.141378 -401.004434 -400.995966 -400.995021 -401.038322  29.973 -1603.346991 -1613.141779 -1622.624695 -1490.605586
15791    gdb_15792                  CC(OC=N)C1CN1       3.22239    1.413260    1.105970   3.7690   70.47 -0.2451  0.0163  0.2614  1105.0555  0.153299 -381.090997 -381.082260 -381.081316 -381.125180  30.841 -1645.395114 -1655.909655 -1665.986194 -1526.101260
15792    gdb_15793                  CC(OC=N)C1CO1       3.49682    1.359460    1.087520   4.1336   67.16 -0.2595  0.0200  0.2795  1100.6851  0.140356 -400.969961 -400.961309 -400.960365 -401.004126  30.105 -1581.714873 -1591.394199 -1600.877743 -1469.147289
15793    gdb_15794                  CC(OC=O)C1CC1       3.21814    1.331810    1.009210   4.2261   69.55 -0.2722  0.0121  0.2844  1162.6704  0.152017 -384.955024 -384.946262 -384.945318 -384.989269  31.003 -1720.945943 -1731.445423 -1741.521963 -1602.051185
15794    gdb_15795                  CC(OC=O)C1CN1       3.01828    1.482080    1.121140   3.4328   65.69 -0.2524 -0.0012  0.2511  1071.0375  0.141157 -400.994114 -400.985592 -400.984648 -401.028164  29.793 -1596.871098 -1606.632000 -1616.115544 -1484.231350
15795    gdb_15796                  CC(OC=O)C1CO1       3.31883    1.403110    1.096270   4.0980   62.40 -0.2751  0.0022  0.2773  1070.5204  0.128058 -420.873587 -420.865091 -420.864147 -420.907952  29.110 -1533.510259 -1542.398924 -1551.289472 -1427.805741
15796    gdb_15797                  CN(CC=O)C1CC1       5.40507    1.018650    0.944150   2.7506   72.67 -0.2145 -0.0243  0.1902  1250.3457  0.163310 -365.031454 -365.022477 -365.021533 -365.065824  32.006 -1756.635517 -1767.888636 -1778.558171 -1631.081634
15797    gdb_15798                  OC(CC=O)C1CC1       5.41469    1.014140    0.973370   2.8298   68.80 -0.2501 -0.0211  0.2290  1223.0009  0.151691 -384.931493 -384.922663 -384.921719 -384.965662  31.518 -1706.180028 -1716.636838 -1726.713378 -1587.237580
15798    gdb_15799                  OC(CC=O)C1CN1       5.51881    1.023690    0.980880   1.3764   65.26 -0.2475 -0.0293  0.2182  1189.7193  0.140730 -400.972253 -400.963599 -400.962655 -401.006357  30.404 -1583.153124 -1592.831195 -1602.314739 -1470.547261
15799    gdb_15800                  OC(CC=O)C1CO1       5.06284    1.039780    0.919620   2.3603   61.94 -0.2546 -0.0246  0.2300  1209.1454  0.127440 -420.852103 -420.843346 -420.842402 -420.886496  29.998 -1520.028856 -1528.753741 -1537.644289 -1414.341908
15800    gdb_15801                  CCCC(=O)C1CC1       6.13835    0.902600    0.851350   2.4737   76.93 -0.2407 -0.0066  0.2341  1426.8312  0.175723 -349.024292 -349.015120 -349.014176 -349.058984  32.725 -1900.745469 -1912.765404 -1924.027935 -1769.016269
15801    gdb_15802                  CCCC(=O)C1CN1       6.24151    0.912750    0.857850   2.3895   73.38 -0.2549 -0.0212  0.2338  1390.8619  0.164647 -365.064192 -365.055201 -365.054256 -365.098789  31.622 -1777.178907 -1788.423240 -1799.092148 -1651.767468
15802    gdb_15803                  CCCC(=O)C1CO1       3.77339    1.127450    0.937100   1.8964   68.81 -0.2487 -0.0248  0.2239  1266.4899  0.151430 -384.939079 -384.930134 -384.929189 -384.973668  31.174 -1710.940312 -1721.324958 -1731.400870 -1592.261417
15803    gdb_15804                  CCCC(=O)N1CC1       5.04521    1.028160    0.893770   2.8713   73.50 -0.2446  0.0089  0.2535  1329.8409  0.164163 -365.069838 -365.060749 -365.059805 -365.104770  31.738 -1780.721822 -1791.904660 -1802.574196 -1655.520599
15804    gdb_15805                  CCNC(=O)C1CC1       5.56091    1.002510    0.972460   3.3326   74.55 -0.2428  0.0351  0.2779  1290.4053  0.165346 -365.092764 -365.083742 -365.082797 -365.128199  32.037 -1795.108094 -1806.332975 -1817.001883 -1670.222508
15805    gdb_15806                  CCNC(=O)C1CN1       5.56036    1.019330    0.984380   3.6198   70.87 -0.2499  0.0203  0.2702  1252.4873  0.154469 -381.133398 -381.124623 -381.123679 -381.168056  30.875 -1672.002123 -1682.492819 -1692.569358 -1553.006336
15806    gdb_15807                  CCNC(=O)C1CO1       3.55522    1.280640    1.069210   2.5491   66.04 -0.2473  0.0175  0.2649  1143.1262  0.141521 -401.011428 -401.002799 -401.001855 -401.045820  30.120 -1607.735789 -1617.429548 -1626.913091 -1495.310649
15807    gdb_15808                  CCNC(=O)N1CC1       5.45699    1.121140    1.029550   2.8319   70.33 -0.2419  0.0402  0.2821  1195.7580  0.153657 -381.134145 -381.125243 -381.124299 -381.169273  31.018 -1672.470872 -1682.881874 -1692.958414 -1553.770015
15808    gdb_15809                  CCOC(=N)C1CC1       5.63789    1.008420    0.927860   1.3933   74.24 -0.2516  0.0309  0.2825  1314.0879  0.164937 -365.063855 -365.055052 -365.054108 -365.098086  31.702 -1776.967436 -1788.329741 -1798.999277 -1651.326329
15809    gdb_15810                  CCOC(=N)C1CN1       3.40945    1.372790    1.066230   1.3011   70.50 -0.2507  0.0188  0.2695  1142.0949  0.154199 -381.105371 -381.096800 -381.095856 -381.139106  30.550 -1654.414928 -1665.033636 -1675.110175 -1534.839951
15810    gdb_15811                  CCOC(=N)C1CO1       5.77803    1.029410    0.934290   2.1398   66.60 -0.2637  0.0163  0.2800  1258.0173  0.141082 -400.984661 -400.976131 -400.975187 -401.018420  29.878 -1590.939255 -1600.695138 -1610.178681 -1478.116902
15811    gdb_15812                  CCOC(=O)C1CC1       6.02687    1.011570    0.939960   1.7106   70.38 -0.2658  0.0180  0.2838  1289.1205  0.152947 -384.972520 -384.963829 -384.962884 -385.006640  30.653 -1731.924840 -1742.468874 -1752.544786 -1612.951644
15812    gdb_15813                  CCOC(=O)C1CN1       6.19322    1.020480    0.944560   2.3055   66.87 -0.2569  0.0030  0.2599  1257.5501  0.141927 -401.011658 -401.003167 -401.002223 -401.045526  29.566 -1607.880116 -1617.660471 -1627.144015 -1495.126161
15813    gdb_15814                  CCOC(=O)C1CO1       3.57586    1.340920    1.056700   1.9937   62.31 -0.2681 -0.0052  0.2629  1123.1215  0.128689 -420.885299 -420.876800 -420.875856 -420.919458  29.034 -1540.859645 -1549.746427 -1558.636975 -1435.025859
15814    gdb_15815                  CCOC(=O)N1CC1       4.80874    1.196870    1.003370   2.3139   66.70 -0.2553  0.0343  0.2896  1182.5232  0.141257 -401.011698 -401.003107 -401.002163 -401.045796  29.656 -1607.905216 -1617.622821 -1627.106364 -1495.295589
15815    gdb_15816                  COCC(=O)C1CC1       6.42449    0.950300    0.894880   3.5323   70.82 -0.2436 -0.0091  0.2345  1332.1081  0.151796 -384.930404 -384.921522 -384.920578 -384.964704  30.910 -1705.496671 -1715.920850 -1725.997390 -1586.636426
15816    gdb_15817                  COCC(=O)C1CN1       6.57605    0.960030    0.900780   3.2481   67.31 -0.2572 -0.0241  0.2331  1298.1206  0.140702 -400.969862 -400.961153 -400.960208 -401.003996  29.833 -1581.652750 -1591.296308 -1600.779224 -1469.065712
15817    gdb_15818                  COCC(=O)C1CO1       4.21390    1.228150    1.105540   2.7928   61.69 -0.2415 -0.0319  0.2097  1096.4549  0.127793 -420.845954 -420.837382 -420.836438 -420.879878  29.378 -1516.170303 -1525.011277 -1533.901825 -1410.189053
15818    gdb_15819                  COCC(=O)N1CC1       3.53777    1.472390    1.273410   2.0328   66.22 -0.2382 -0.0056  0.2326  1015.3112  0.141118 -400.976707 -400.968066 -400.967122 -401.010664  29.750 -1585.948049 -1595.634278 -1605.117821 -1473.249942
15819    gdb_15820                  C1CC1C(=O)CCO       6.34375    0.904280    0.852270   1.1914   69.53 -0.2447 -0.0103  0.2344  1358.0427  0.152337 -384.944341 -384.935407 -384.934463 -384.978763  31.444 -1714.242264 -1724.633813 -1734.710352 -1595.458575
15820    gdb_15821                  OCCC(=O)C1CN1       6.44985    0.914840    0.858810   1.7463   66.05 -0.2574 -0.0249  0.2325  1322.2293  0.141220 -400.984032 -400.975267 -400.974323 -401.018370  30.356 -1590.544552 -1600.152970 -1609.636514 -1478.085527
15821    gdb_15822                  OCCC(=O)C1CO1       3.86375    1.133500    0.941420   1.2842   61.64 -0.2527 -0.0286  0.2241  1202.8026  0.128035 -420.858820 -420.850115 -420.849171 -420.893120  29.888 -1524.243834 -1533.001349 -1541.891897 -1418.498527
15822    gdb_15823                  C1CN1C(=O)CCO       5.18888    1.031760    0.895820   1.7821   66.23 -0.2478  0.0059  0.2537  1264.0569  0.140775 -400.989929 -400.981066 -400.980121 -401.024567  30.460 -1594.244973 -1603.791895 -1613.274811 -1481.974200
15823    gdb_15824                   CC(CCO)C1CC1       3.85765    0.978810    0.831580   1.3035   78.65 -0.2611  0.0809  0.3420  1422.5470  0.199061 -350.190574 -350.180836 -350.179892 -350.225424  35.410 -2004.746300 -2018.188171 -2030.636694 -1859.745286
15824    gdb_15825                   CC(CCO)C1CO1       3.81627    1.007350    0.848080   2.8084   71.56 -0.2622  0.0789  0.3410  1363.1143  0.175113 -386.113276 -386.103735 -386.102791 -386.148156  33.690 -1819.907877 -1831.695633 -1842.958165 -1688.040626
15825    gdb_15826                   CC(CCO)N1CC1       3.53359    1.111340    0.949200   1.2449   75.48 -0.2247  0.0847  0.3094  1289.5446  0.187320 -366.222953 -366.213366 -366.212422 -366.258160  34.445 -1876.460243 -1889.107687 -1900.963214 -1738.060623
15826    gdb_15827                   CCCC(C)C1CC1       3.78478    0.976950    0.830810   0.0418   85.88 -0.2703  0.0916  0.3619  1487.8710  0.222462 -314.270722 -314.260768 -314.259824 -314.305735  36.687 -2191.373125 -2206.457186 -2220.091701 -2033.359456
15827    gdb_15828                   CCCC(C)C1CO1       4.60874    0.946780    0.863270   1.6917   78.70 -0.2610  0.0867  0.3477  1422.1234  0.198885 -350.191750 -350.182102 -350.181158 -350.226672  34.766 -2005.484251 -2018.982597 -2031.431121 -1860.528417
15828    gdb_15829                   CCCC(C)N1CC1       3.10758    1.239720    0.941270   0.9836   82.80 -0.2293  0.0895  0.3187  1323.5289  0.210780 -330.306225 -330.296551 -330.295607 -330.340655  35.633 -2065.047405 -2079.417989 -2092.459508 -1913.045273
15829    gdb_15830                   CCCC(O)C1CC1       4.28159    0.955930    0.834680   1.4314   78.90 -0.2580  0.0770  0.3350  1452.7751  0.198810 -350.197235 -350.187440 -350.186496 -350.232266  35.552 -2008.926138 -2022.332240 -2034.780764 -1864.038702
15830    gdb_15831                   CCCC(O)C1CN1       4.53797    0.943360    0.833290   1.6892   75.33 -0.2451  0.0718  0.3169  1430.5624  0.187774 -366.237218 -366.227606 -366.226662 -366.272165  34.474 -1885.411659 -1898.043415 -1909.898943 -1746.848887
15831    gdb_15832                   CCCC(O)C1CO1       5.35318    0.942120    0.886250   1.4846   71.71 -0.2634  0.0852  0.3486  1368.8064  0.175716 -386.122788 -386.113667 -386.112723 -386.156963  33.058 -1825.876742 -1837.928053 -1849.190584 -1693.567097
15832    gdb_15833                   CCOC(C)C1CC1       2.93260    1.342960    1.046720   1.0755   79.12 -0.2468  0.0866  0.3334  1236.7156  0.198619 -350.192401 -350.182736 -350.181791 -350.227372  35.009 -2005.892759 -2019.380438 -2031.828334 -1860.967673
15833    gdb_15834                   CCOC(C)C1CN1       2.97049    1.361950    1.055220   2.5179   75.37 -0.2353  0.0805  0.3158  1205.9768  0.187653 -366.234154 -366.224652 -366.223707 -366.269040  33.940 -1883.488971 -1896.189753 -1908.044653 -1744.887921
15834    gdb_15835                   CCOC(C)C1CO1       3.97304    1.081100    0.908310   1.6337   72.21 -0.2525  0.0878  0.3404  1318.3934  0.174347 -386.113312 -386.103741 -386.102797 -386.148664  33.457 -1819.930467 -1831.699399 -1842.961930 -1688.359400
15835    gdb_15836                   COCC(C)C1CC1       4.11405    1.023720    0.874750   1.0032   79.43 -0.2501  0.0922  0.3423  1388.7143  0.198789 -350.185539 -350.175849 -350.174905 -350.220278  34.861 -2001.586793 -2015.058783 -2027.507307 -1856.516124
15836    gdb_15837                   COCC(C)C1CO1       4.96518    1.000880    0.917620   1.0730   72.11 -0.2547  0.0890  0.3437  1315.2434  0.175144 -386.106639 -386.097286 -386.096341 -386.141142  32.958 -1815.743100 -1827.648828 -1838.910732 -1683.639277
15837    gdb_15838                   COCC(C)N1CC1       4.29235    1.072910    0.914500   0.8461   76.47 -0.2326  0.0917  0.3243  1322.4001  0.186932 -366.220871 -366.211380 -366.210435 -366.255356  33.864 -1875.153769 -1887.861454 -1899.716354 -1736.301088
15838    gdb_15839                   COCC(O)C1CC1       2.99870    1.325480    0.976200   1.7173   72.00 -0.2536  0.0736  0.3272  1232.2889  0.174961 -386.108353 -386.098714 -386.097770 -386.143407  33.860 -1816.818650 -1828.544911 -1839.807442 -1685.060585
15839    gdb_15840                   COCC(O)C1CN1       5.59899    1.006010    0.949210   2.6125   68.65 -0.2379  0.0746  0.3125  1273.2084  0.165045 -402.154690 -402.145734 -402.144790 -402.188623  31.980 -1697.291363 -1708.557032 -1719.226568 -1571.207235
15840    gdb_15841                   COCC(O)C1CO1       4.02225    1.155850    1.001830   1.1380   64.83 -0.2602  0.0799  0.3401  1202.2153  0.152106 -422.035392 -422.026542 -422.025598 -422.069377  31.239 -1634.701733 -1645.145365 -1655.221905 -1515.387799
15841    gdb_15842                   OCCC(O)C1CC1       4.36960    0.957580    0.834990   0.2623   71.61 -0.2570  0.0748  0.3317  1386.9830  0.175425 -386.117335 -386.107757 -386.106813 -386.152207  34.279 -1822.454936 -1834.219475 -1845.482006 -1690.582665
15842    gdb_15843                   OCCC(O)C1CN1       4.63134    0.945170    0.833510   1.5011   68.09 -0.2470  0.0698  0.3168  1364.2748  0.164384 -402.157163 -402.147773 -402.146829 -402.191931  33.195 -1698.843193 -1709.836523 -1720.506059 -1573.283035
15843    gdb_15844                   OCCC(O)C1CO1       5.52170    0.942720    0.884680   1.4980   64.39 -0.2614  0.0799  0.3413  1304.0238  0.152292 -422.042670 -422.033753 -422.032809 -422.076689  31.799 -1639.268744 -1649.670333 -1659.746872 -1519.976145
15844    gdb_15845                 CC1CC(=O)C1C#C       2.60162    2.035710    1.321440   2.8230   71.37 -0.2400 -0.0252  0.2148   943.8247  0.128001 -346.581151 -346.572949 -346.572004 -346.613953  30.287 -1623.355743 -1632.430151 -1641.320071 -1517.182475
15845    gdb_15846                 CC1CC(=O)C1C#N       2.59672    2.074310    1.328420   5.1476   66.17 -0.2674 -0.0454  0.2220   919.1758  0.117742 -362.687475 -362.679640 -362.678696 -362.720081  28.189 -1541.470838 -1549.886362 -1558.183913 -1441.551953
15846    gdb_15847                 CC1NC(=O)C1C#C       2.58128    2.131530    1.306340   3.8206   68.26 -0.2442  0.0254  0.2696   926.2977  0.117416 -362.653675 -362.645586 -362.644641 -362.686243  29.579 -1520.261034 -1528.517170 -1536.814094 -1420.318303
15847    gdb_15848                 CC1OC(=N)C1C#C       2.64842    2.127000    1.327880   2.6530   68.27 -0.2670  0.0184  0.2854   919.8719  0.117435 -362.630513 -362.622637 -362.621693 -362.662803  29.007 -1505.726671 -1514.116466 -1522.414018 -1405.609492
15848    gdb_15849                 CC1OC(=N)C1C#N       2.66576    2.158690    1.342170   4.2611   63.34 -0.2862 -0.0023  0.2838   893.1858  0.107047 -378.735739 -378.728212 -378.727268 -378.767856  26.982 -1423.152761 -1430.872377 -1438.576933 -1329.304398
15849    gdb_15850                 CC1OC(=O)C1C#C       2.66887    2.123460    1.331770   3.9182   63.41 -0.2657  0.0016  0.2673   901.8874  0.105385 -382.535382 -382.527639 -382.526695 -382.567609  28.003 -1458.302051 -1465.886752 -1473.591307 -1364.882903
15850    gdb_15851                 CC1OC(=O)C1C#N       2.68967    2.148490    1.344070   4.4689   58.59 -0.2978 -0.0199  0.2779   876.3240  0.095079 -398.639262 -398.631896 -398.630952 -398.671272  25.940 -1374.883514 -1381.815606 -1388.927166 -1287.705571
15851    gdb_15852                 CN1CC(=O)C1C#C       2.46930    2.106240    1.215030   2.6162   69.42 -0.2389 -0.0303  0.2086   971.2755  0.116023 -362.610773 -362.602688 -362.601744 -362.643323  29.331 -1493.339643 -1501.598289 -1509.895841 -1393.385617
15852    gdb_15853                 CN1CC(=O)C1C#N       2.45951    2.137410    1.225070   5.2092   64.12 -0.2587 -0.0508  0.2079   946.0635  0.105753 -378.715561 -378.707826 -378.706882 -378.747942  27.289 -1410.490885 -1418.079979 -1425.784534 -1316.808184
15853    gdb_15854                 OC1CC(=O)C1C#C       2.72146    2.038270    1.342850   3.6254   64.92 -0.2408 -0.0260  0.2148   900.3569  0.104243 -382.501292 -382.493325 -382.492381 -382.533826  29.118 -1436.910269 -1444.354408 -1452.058964 -1343.683767
15854    gdb_15855                 OC1CC(=O)C1C#N       2.73092    2.075280    1.354940   6.4043   59.74 -0.2697 -0.0464  0.2234   873.7440  0.093936 -398.607356 -398.599746 -398.598802 -398.639757  27.040 -1354.862212 -1361.641192 -1368.752751 -1267.929625
15855    gdb_15856                 CC1CC(=N)N1C=O       2.91508    1.945980    1.253500   4.8314   68.51 -0.2550 -0.0251  0.2300   958.1244  0.130469 -379.949738 -379.941847 -379.940903 -379.982198  28.389 -1557.096440 -1566.364748 -1575.255295 -1450.092350
15856    gdb_15857                 CC1CC(=O)N1C=N       2.77958    1.986340    1.244980   5.4083   69.68 -0.2485 -0.0196  0.2289   967.7615  0.130303 -379.948588 -379.940587 -379.939643 -379.981232  28.606 -1556.374805 -1565.574087 -1574.464634 -1449.486177
15857    gdb_15858                 CC1CC(=O)N1C=O       2.79847    1.980770    1.246980   5.8999   64.37 -0.2564 -0.0371  0.2193   948.2066  0.117817 -399.847124 -399.839264 -399.838320 -399.879674  27.702 -1504.976170 -1513.375378 -1521.672929 -1404.766120
15858    gdb_15859                 CC1NC(=O)C1C=O       2.83914    1.986840    1.305430   3.3213   63.09 -0.2545 -0.0324  0.2220   915.8288  0.117399 -399.830535 -399.822444 -399.821500 -399.863781  28.365 -1494.566423 -1502.820677 -1511.118228 -1394.793120
15859    gdb_15860                 CC1OC(=N)C1C=O       2.91184    1.985080    1.312600   1.8529   63.13 -0.2626 -0.0384  0.2242   913.0872  0.117379 -399.808503 -399.800647 -399.799702 -399.841165  27.859 -1480.741145 -1489.142863 -1497.439787 -1380.601376
15860    gdb_15861                 CC1OC(=O)C1C=O       2.92631    1.986600    1.319410   2.7727   58.45 -0.2715 -0.0468  0.2247   893.9014  0.105400 -419.712315 -419.704628 -419.703683 -419.744871  26.808 -1432.653248 -1440.272462 -1447.976390 -1339.184527
15861    gdb_15862                  CC1CC(C)C1C#C       2.40212    2.061800    1.300130   0.6764   80.77 -0.2527  0.0504  0.3031  1021.5443  0.175629 -311.836459 -311.827589 -311.826645 -311.869372  33.722 -1919.554424 -1931.764494 -1943.027025 -1786.964909
15862    gdb_15863                  CC1CC(C)C1C#N       2.45703    2.069810    1.318210   3.9882   75.44 -0.2983  0.0323  0.3306   993.5547  0.165454 -327.945839 -327.937329 -327.936385 -327.978612  31.576 -1839.587187 -1851.133980 -1861.803515 -1713.287195
15863    gdb_15864                  CC1CC(O)C1C#C       2.51166    2.081640    1.336930   1.5012   73.33 -0.2523  0.0393  0.2916   962.5224  0.152357 -347.764071 -347.755606 -347.754662 -347.796569  32.231 -1737.797069 -1748.483547 -1758.560087 -1618.062077
15864    gdb_15865                  CC1CC(O)C1C#N       2.56241    2.084450    1.351330   3.6190   68.04 -0.2763  0.0223  0.2986   937.8222  0.142086 -363.871888 -363.863753 -363.862808 -363.904289  30.183 -1656.849036 -1666.853412 -1676.336328 -1543.430549
15865    gdb_15866                  CC1CN(C)C1C#N       2.51669    2.045630    1.257900   4.2706   73.13 -0.2368  0.0153  0.2521   996.7713  0.153448 -343.977958 -343.969496 -343.968552 -344.010756  30.680 -1711.137977 -1721.825710 -1731.902250 -1591.231047
15866    gdb_15867                  CC1OC(C)C1C#C       2.40262    2.172350    1.380750   1.1937   73.55 -0.2484  0.0407  0.2891   957.9388  0.151538 -347.763598 -347.754903 -347.753959 -347.796892  32.105 -1737.500257 -1748.042409 -1758.118948 -1618.264762
15867    gdb_15868                  CC1OC(C)C1C#N       2.39165    2.238100    1.397980   3.0166   68.45 -0.2657  0.0195  0.2851   930.5686  0.141280 -363.871192 -363.862866 -363.861922 -363.904232  30.010 -1656.412289 -1666.296811 -1675.780355 -1543.394781
15868    gdb_15869                  CN1CC(N)C1C#N       2.53081    2.077470    1.265480   5.0244   69.81 -0.2374  0.0169  0.2544   971.9301  0.142554 -360.020269 -360.011922 -360.010978 -360.053011  30.285 -1589.084339 -1598.955055 -1608.438599 -1475.519643
15869    gdb_15870                  CN1CC(O)C1C#C       2.56050    2.054050    1.267010   1.5295   71.54 -0.2273  0.0302  0.2575   974.5035  0.140189 -363.794624 -363.786102 -363.785158 -363.827457  31.435 -1608.365180 -1618.126710 -1627.610254 -1495.217778
15870    gdb_15871                  CN1CC(O)C1C#N       2.55918    2.079770    1.274850   4.4873   66.18 -0.2469  0.0093  0.2562   950.6158  0.129961 -379.901045 -379.892904 -379.891960 -379.933690  29.333 -1526.541144 -1535.652575 -1544.543122 -1419.653144
15871    gdb_15872                  OC1CC(O)C1C#C       2.56391    2.134260    1.369880   0.9677   65.89 -0.2551  0.0291  0.2842   906.1726  0.128883 -383.689961 -383.681831 -383.680887 -383.722211  30.889 -1554.959144 -1564.078105 -1572.968653 -1448.183468
15872    gdb_15873                  OC1CC(O)C1C#N       2.62782    2.121670    1.382240   2.5346   60.68 -0.2755  0.0127  0.2882   883.6891  0.118638 -399.796252 -399.788470 -399.787525 -399.828357  28.829 -1473.053532 -1481.501686 -1489.798610 -1372.564241
15873    gdb_15874                  CC1CC(C)C1C=O       2.16374    2.084040    1.207580   2.9884   75.53 -0.2410 -0.0207  0.2203  1059.1041  0.175821 -349.010252 -349.001415 -349.000471 -349.043760  32.527 -1891.935242 -1904.165393 -1915.427924 -1759.463072
15874    gdb_15875                  CC1CC(C)N1C=O       2.60561    1.844360    1.259980   3.9930   73.65 -0.2384  0.0244  0.2628  1027.1481  0.164786 -365.088076 -365.079360 -365.078416 -365.121578  31.426 -1792.166332 -1803.583230 -1814.252766 -1666.067770
15875    gdb_15876                  CC1CC(O)C1C=O       2.23926    2.133560    1.240970   4.2173   68.34 -0.2390 -0.0165  0.2224   998.9944  0.151950 -384.935387 -384.926672 -384.925727 -384.968933  31.479 -1708.623548 -1719.152522 -1729.228434 -1589.290162
15876    gdb_15877                  CC1CN(C)C1C=O       2.56413    1.865680    1.202480   2.7544   72.90 -0.2244 -0.0283  0.1961  1041.5366  0.163503 -365.048217 -365.039319 -365.038375 -365.082101  31.685 -1767.154450 -1778.457142 -1789.126678 -1641.295598
15877    gdb_15878                  CC1OC(C)C1C=O       2.35761    1.996700    1.259950   1.4186   68.54 -0.2433 -0.0325  0.2108  1004.4956  0.151717 -384.936725 -384.928038 -384.927094 -384.970669  30.957 -1709.463155 -1720.009699 -1730.086239 -1590.379517
15878    gdb_15879                  CN1CC(O)C1C=O       2.53169    1.911980    1.216350   3.5004   65.98 -0.2354 -0.0336  0.2018   997.8971  0.140363 -400.971189 -400.962773 -400.961829 -401.004350  30.188 -1582.485454 -1592.312873 -1601.796416 -1469.287851
15879    gdb_15880                  OC1CC(O)C1C=O       2.25336    2.237820    1.274600   5.4813   61.35 -0.2374 -0.0116  0.2258   942.2932  0.128391 -420.859056 -420.850624 -420.849680 -420.892230  30.253 -1524.391926 -1533.320752 -1542.211299 -1417.940044
15880    gdb_15881                  CC1CC(=O)C1CO       2.80591    1.796480    1.254790   3.4402   67.89 -0.2476 -0.0286  0.2190   998.0618  0.152819 -384.947539 -384.939157 -384.938213 -384.980561  30.930 -1716.249038 -1726.986972 -1737.063511 -1596.586836
15881    gdb_15882                  CC1NC(=O)C1CO       2.81620    1.869480    1.244080   4.5353   64.89 -0.2553  0.0260  0.2813   976.4901  0.142212 -401.020645 -401.012345 -401.011401 -401.053476  30.252 -1613.519539 -1623.419749 -1632.903292 -1500.114858
15882    gdb_15883                  CC1OC(=N)C1CO       2.86159    1.864980    1.253280   3.0933   65.51 -0.2618  0.0189  0.2807   973.6608  0.142287 -401.000133 -400.992065 -400.991121 -401.032671  29.678 -1600.648075 -1610.693866 -1620.177410 -1487.059533
15883    gdb_15884                  CC1OC(=O)C1CO       2.84160    1.875950    1.252360   3.7586   60.44 -0.2761  0.0021  0.2781   959.2560  0.130071 -420.902774 -420.894738 -420.893793 -420.935452  28.864 -1551.825364 -1561.002684 -1569.892604 -1445.062238
15884    gdb_15885                  CCC1C(C)CC1=O       2.64904    1.757820    1.216870   2.7292   75.26 -0.2350 -0.0157  0.2193  1069.1377  0.175478 -349.025071 -349.016124 -349.015179 -349.058762  32.836 -1901.234298 -1913.395423 -1924.657327 -1768.876962
15885    gdb_15886                  CCC1C(C)NC1=O       2.58829    1.866840    1.195380   3.6670   72.28 -0.2410  0.0384  0.2794  1049.8974  0.165038 -365.098119 -365.089301 -365.088357 -365.131560  32.098 -1798.468404 -1809.821297 -1820.490833 -1672.331565
15886    gdb_15887                  CCC1C(C)OC1=N       2.64575    1.851750    1.206690   2.6842   72.72 -0.2584  0.0304  0.2888  1047.1548  0.165112 -365.076919 -365.068314 -365.067370 -365.110078  31.549 -1785.165214 -1796.651766 -1807.321301 -1658.851417
15887    gdb_15888                  CCC1C(C)OC1=O       2.67055    1.857970    1.214380   4.1021   67.65 -0.2663  0.0131  0.2794  1027.0368  0.153096 -384.981623 -384.973157 -384.972213 -385.014736  30.531 -1737.637054 -1748.322278 -1758.398817 -1618.031957
15888    gdb_15889                  CCC1C(O)CC1=O       2.69331    1.815780    1.240800   3.2724   68.61 -0.2375 -0.0177  0.2199  1015.6170  0.151896 -384.948802 -384.940115 -384.939171 -384.982263  31.616 -1717.041582 -1727.588125 -1737.664665 -1597.654857
15889    gdb_15890                  CCC1N(C)CC1=O       2.66489    1.815960    1.173880   2.6139   72.50 -0.2198 -0.0209  0.1989  1054.4141  0.163694 -365.053962 -365.045165 -365.044221 -365.087305  31.919 -1770.759489 -1782.125560 -1792.795096 -1644.561154
15890    gdb_15891                  CCN1C(C)CC1=O       2.35583    2.012750    1.214700   3.7565   73.58 -0.2385  0.0381  0.2766  1045.4831  0.164886 -365.098660 -365.089871 -365.088926 -365.132412  31.653 -1798.807887 -1810.178977 -1820.847885 -1672.866203
15891    gdb_15892                  CN1CC(=O)C1CO       2.33899    2.123400    1.350720   3.9349   65.77 -0.2451 -0.0281  0.2169   953.3097  0.140777 -400.983357 -400.975098 -400.974154 -401.016185  29.936 -1590.120984 -1600.046921 -1609.530465 -1476.714420
15892    gdb_15893                  CNC1C(C)OC1=N       2.65332    1.993220    1.263600   2.9064   69.88 -0.2299  0.0258  0.2557   995.7073  0.153791 -381.110633 -381.102146 -381.101202 -381.143656  30.793 -1657.716881 -1668.388299 -1678.464838 -1537.695117
15893    gdb_15894                  CNC1C(C)OC1=O       2.68263    1.996030    1.273090   4.4454   64.77 -0.2362  0.0088  0.2450   975.4842  0.141701 -401.014822 -401.006443 -401.005499 -401.047863  29.818 -1609.865554 -1619.716191 -1629.199734 -1496.592650
15894    gdb_15895                  COC1C(C)CC1=O       2.65142    1.929430    1.306750   2.1754   68.81 -0.2257 -0.0244  0.2013   989.0128  0.151583 -384.937529 -384.928784 -384.927839 -384.971020  31.219 -1709.967673 -1720.477821 -1730.553733 -1590.599773
15895    gdb_15896                  COC1C(C)NC1=O       2.55835    2.091700    1.279220   2.8118   65.86 -0.2308  0.0260  0.2567   970.1469  0.140995 -401.010242 -401.001596 -401.000652 -401.043614  30.505 -1606.991563 -1616.674655 -1626.158198 -1493.926364
15896    gdb_15897                  COC1C(C)OC1=N       2.61918    2.076030    1.290410   1.8103   66.34 -0.2534  0.0171  0.2705   967.4190  0.141031 -400.989054 -400.980619 -400.979675 -401.022167  29.973 -1593.695902 -1603.511398 -1612.994942 -1480.468179
15897    gdb_15898                  COC1C(C)OC1=O       2.63149    2.074690    1.293740   3.4219   61.29 -0.2522 -0.0003  0.2518   950.6311  0.128965 -420.892297 -420.883982 -420.883038 -420.925411  28.990 -1545.250953 -1554.253197 -1563.143744 -1438.761420
15898    gdb_15899                  COC1C(O)CC1=O       2.50452    2.148590    1.276210   1.2468   61.58 -0.2364 -0.0395  0.1969   943.8954  0.128125 -420.860586 -420.852160 -420.851216 -420.894003  29.898 -1525.352015 -1534.284605 -1543.175153 -1419.052618
15899    gdb_15900                  OCC1C(O)CC1=O       2.84387    1.860100    1.283100   4.3156   61.26 -0.2492 -0.0299  0.2193   943.9613  0.129025 -420.871090 -420.862900 -420.861956 -420.904006  29.841 -1531.943369 -1541.024052 -1549.914600 -1425.329590
15900    gdb_15901                   CC1CC(C)C1CO       2.52468    1.761910    1.179090   1.2398   78.10 -0.2596  0.0745  0.3341  1102.9626  0.199433 -350.195690 -350.186305 -350.185360 -350.229271  35.096 -2007.956636 -2021.620017 -2034.067913 -1862.159313
15901    gdb_15902                   CC1CC(O)C1CO       2.71876    1.755820    1.214120   2.6988   70.10 -0.2533  0.0579  0.3112  1040.8963  0.176935 -386.125854 -386.117156 -386.116212 -386.158679  33.056 -1827.800685 -1840.117432 -1851.379963 -1694.643903
15902    gdb_15903                   CC1OC(C)C1CO       2.59958    1.790980    1.238600   2.1040   71.01 -0.2382  0.0683  0.3066  1043.6914  0.175585 -386.124387 -386.115174 -386.114230 -386.158438  33.426 -1826.880129 -1838.873709 -1850.136240 -1694.492673
15903    gdb_15904                   CCC1C(C)CC1C       2.51454    1.619960    1.258490   0.1033   84.59 -0.2724  0.0749  0.3473  1139.7279  0.222870 -314.272502 -314.262871 -314.261927 -314.306308  36.343 -2192.490091 -2207.776837 -2221.411353 -2033.719018
15904    gdb_15905                   CCC1C(C)CC1O       2.52790    1.764130    1.180600   1.4598   78.20 -0.2525  0.0722  0.3247  1108.5526  0.199555 -350.200614 -350.191296 -350.190352 -350.234075  35.086 -2011.046491 -2024.751915 -2037.200438 -1865.173866
15905    gdb_15906                   CCC1C(C)OC1C       2.48814    1.758400    1.208700   1.6127   78.02 -0.2372  0.0805  0.3177  1109.1288  0.198967 -350.203087 -350.193643 -350.192699 -350.237542  34.723 -2012.598321 -2026.224678 -2038.673202 -1867.349440
15906    gdb_15907                   CCC1C(O)CC1O       2.91467    1.628450    1.395420   2.4605   70.97 -0.2460  0.0597  0.3058  1009.1149  0.176556 -386.127970 -386.119246 -386.118302 -386.161025  33.108 -1829.128494 -1841.428926 -1852.691457 -1696.116039
15907    gdb_15908                   CN1CC(O)C1CO       2.50914    1.942190    1.227630   1.8601   68.02 -0.2264  0.0676  0.2940  1012.8916  0.164940 -402.160095 -402.151297 -402.150353 -402.193777  32.237 -1700.683049 -1712.047865 -1722.717400 -1574.441416
15908    gdb_15909                   COC1C(C)CC1C       2.39728    1.950740    1.231250   1.0300   78.87 -0.2399  0.0770  0.3169  1085.3884  0.198982 -350.192473 -350.183044 -350.182100 -350.226308  34.695 -2005.937940 -2019.573711 -2032.022234 -1860.300004
15909    gdb_15910                   COC1C(C)CC1O       2.53716    1.955420    1.265010   1.2762   71.30 -0.2392  0.0692  0.3084  1026.3187  0.176022 -386.120331 -386.111385 -386.110440 -386.153716  33.047 -1824.334953 -1836.496077 -1847.757981 -1691.529576
15910    gdb_15911                   COC1C(C)OC1C       2.55000    1.919710    1.317720   2.1973   71.63 -0.2427  0.0757  0.3185  1020.8612  0.174966 -386.120797 -386.111542 -386.110597 -386.154893  33.079 -1824.627372 -1836.594596 -1847.856500 -1692.268154
15911    gdb_15912                   COC1C(O)CC1O       2.53283    2.045220    1.292240   1.7332   63.77 -0.2470  0.0563  0.3034   968.0052  0.152820 -422.046207 -422.037693 -422.036748 -422.079130  31.590 -1641.488243 -1652.142718 -1662.218630 -1521.507895
15912    gdb_15913                   OCC1C(O)CC1O       2.75005    1.831630    1.243400   4.4626   63.59 -0.2435  0.0572  0.3007   981.3363  0.153082 -422.050601 -422.041966 -422.041021 -422.083456  32.185 -1644.245517 -1654.824064 -1664.899976 -1524.222499
15913    gdb_15914                  C#CC12CCC1CC2       3.36593    1.862890    1.509030   0.7567   78.09 -0.2426  0.0418  0.2843   906.9539  0.153751 -310.612958 -310.605308 -310.604364 -310.646507  29.396 -1779.648154 -1790.846680 -1800.923220 -1660.828698
15914    gdb_15915                  C#CC12CCC1CO2       3.56699    1.918490    1.556160   1.8972   71.04 -0.2457  0.0194  0.2651   858.1434  0.129920 -346.533561 -346.526338 -346.525394 -346.565038  27.671 -1593.492590 -1603.181329 -1612.071876 -1486.487872
15915    gdb_15916                  C#CC12CCC1OC2       3.58738    1.871010    1.518620   1.3202   70.90 -0.2476  0.0293  0.2769   865.9848  0.130068 -346.534445 -346.527215 -346.526271 -346.565952  27.636 -1594.047308 -1603.731654 -1612.622201 -1487.061416
15916    gdb_15917                  C#CC12CNC1CN2       3.59730    1.898910    1.529940   1.3358   71.13 -0.2250  0.0273  0.2523   859.9504  0.131141 -342.689102 -342.681834 -342.680890 -342.720553  28.038 -1530.220857 -1539.880731 -1548.771278 -1422.839634
15917    gdb_15918                  C#CC12CNC1CO2       3.68192    1.930470    1.557540   2.4445   67.65 -0.2312  0.0145  0.2457   836.3803  0.118631 -362.570363 -362.563312 -362.562368 -362.601523  26.999 -1467.982004 -1476.889495 -1485.187046 -1367.155741
15918    gdb_15919                  C#CC12COC1CN2       3.71146    1.897540    1.533160   0.6690   67.49 -0.2306  0.0187  0.2493   842.3449  0.118622 -362.571521 -362.564462 -362.563518 -362.602727  26.938 -1468.708660 -1477.611130 -1485.908682 -1367.911262
15919    gdb_15920                  C#CC12COC1CO2       3.78478    1.928090    1.561310   1.2451   63.95 -0.2514  0.0057  0.2571   819.1923  0.106108 -382.452016 -382.445147 -382.444203 -382.483039  25.914 -1405.989135 -1414.122279 -1421.826835 -1311.814467
15920    gdb_15921                  N#CC12CCC1CC2       3.35710    1.888700    1.522910   4.2540   72.34 -0.2831  0.0210  0.3041   880.8067  0.143793 -326.721559 -326.714341 -326.713397 -326.754070  27.133 -1699.192088 -1709.772517 -1719.256061 -1586.098651
15921    gdb_15922                  N#CC12CCC1CN2       3.47490    1.917720    1.543130   4.9084   68.87 -0.2423  0.0104  0.2527   855.2482  0.132418 -342.759053 -342.752082 -342.751138 -342.790339  26.484 -1574.115739 -1583.961983 -1592.852530 -1466.630978
15922    gdb_15923                  N#CC12CCC1CO2       3.55917    1.944130    1.570540   4.5863   65.39 -0.2716 -0.0026  0.2690   832.8172  0.119699 -362.639043 -362.632178 -362.631233 -362.670332  25.587 -1511.079323 -1520.103529 -1528.400453 -1410.334008
15923    gdb_15924                  N#CC12CCC1NC2       3.47072    1.908840    1.533790   3.3321   69.18 -0.2412  0.0158  0.2570   855.3902  0.132520 -342.759757 -342.752783 -342.751839 -342.791014  26.495 -1574.557505 -1584.401867 -1593.292414 -1467.054546
15924    gdb_15925                  N#CC12CCC1OC2       3.57712    1.896120    1.532180   3.1355   65.39 -0.2678  0.0069  0.2747   840.2391  0.119938 -362.641034 -362.634183 -362.633239 -362.672350  25.461 -1512.328693 -1521.361685 -1529.659237 -1411.600321
15925    gdb_15926                  N#CC12CCN1CC2       3.47612    1.953140    1.577650   4.7080   68.54 -0.2364  0.0035  0.2399   845.9463  0.131986 -342.751845 -342.744810 -342.743866 -342.783757  26.263 -1569.592654 -1579.398737 -1588.289285 -1462.500713
15926    gdb_15927                  N#CC12CNC1CN2       3.58923    1.925150    1.543330   3.9527   65.58 -0.2446  0.0054  0.2499   834.3284  0.120977 -358.796107 -358.789221 -358.788277 -358.827306  25.919 -1448.763286 -1457.773688 -1466.071240 -1347.601305
15927    gdb_15928                  N#CC12CNC1CO2       3.67138    1.956590    1.572550   3.9289   62.15 -0.2514 -0.0084  0.2431   811.0674  0.108361 -378.675049 -378.668358 -378.667414 -378.706013  24.934 -1385.069240 -1393.313453 -1401.018009 -1290.497359
15928    gdb_15929                  N#CC12COC1CN2       3.70283    1.922520    1.546220   3.6260   62.01 -0.2512 -0.0041  0.2471   817.0228  0.108390 -378.677121 -378.670423 -378.669479 -378.708132  24.863 -1386.369439 -1394.609260 -1402.313815 -1291.827050
15929    gdb_15930                  N#CC12COC1CO2       3.77420    1.952890    1.575850   2.9406   58.52 -0.2758 -0.0181  0.2578   794.2256  0.095780 -398.555204 -398.548683 -398.547739 -398.586047  23.890 -1322.136363 -1329.598700 -1336.710259 -1234.226117
15930    gdb_15931                  O=CC12CCC1CC2       3.34531    1.889930    1.504270   2.8091   72.29 -0.2438 -0.0243  0.2195   894.3075  0.153998 -347.791486 -347.783992 -347.783048 -347.823941  28.025 -1755.000228 -1766.296018 -1776.372557 -1635.238253
15931    gdb_15932                  O=CC12CCC1CO2       3.39425    1.980730    1.562500   2.7213   64.95 -0.2453 -0.0392  0.2062   844.3931  0.129982 -383.712962 -383.705765 -383.704821 -383.744739  26.497 -1569.392479 -1579.096906 -1587.987453 -1462.319991
15932    gdb_15933                  O=CC12CCC1OC2       3.52715    1.905590    1.514230   2.9182   65.20 -0.2531 -0.0370  0.2161   855.0907  0.130218 -383.711391 -383.704225 -383.703281 -383.743217  26.330 -1568.406662 -1578.130542 -1587.021089 -1461.364922
15933    gdb_15934                  O=CC12CCN1CC2       3.49293    1.926910    1.541820   2.9244   68.01 -0.2241 -0.0320  0.1921   864.0262  0.142323 -363.823545 -363.816211 -363.815266 -363.855742  27.138 -1626.513368 -1637.020379 -1646.503295 -1512.966870
15934    gdb_15935                  O=CC12CNC1CN2       3.47213    1.961190    1.545460   1.9067   65.54 -0.2298 -0.0342  0.1956   842.8642  0.131528 -379.870533 -379.863400 -379.862456 -379.902101  26.668 -1507.394590 -1517.138549 -1526.029097 -1399.830762
15935    gdb_15936                  O=CC12CNC1CO2       3.48700    2.001910    1.570400   2.0881   62.00 -0.2367 -0.0444  0.1923   821.2301  0.118749 -399.750123 -399.743124 -399.742180 -399.781545  25.799 -1444.107169 -1453.046663 -1461.344214 -1343.189290
15936    gdb_15937                  O=CC12COC1CN2       3.57440    1.961810    1.545510   2.6047   61.66 -0.2379 -0.0419  0.1960   826.4844  0.118907 -399.751379 -399.744403 -399.743458 -399.782845  25.649 -1444.895321 -1453.849247 -1462.146171 -1344.005051
15937    gdb_15938                  O=CC12COC1CO2       3.57821    2.002400    1.572710   1.9482   58.07 -0.2584 -0.0524  0.2061   804.7587  0.106152 -419.630286 -419.623433 -419.622489 -419.661647  24.784 -1381.179312 -1389.321869 -1397.026424 -1286.960718
15938    gdb_15939                   CCC12CCC1CC2       3.27770    1.709310    1.400620   0.1446   81.17 -0.2559  0.0794  0.3352  1014.3309  0.201082 -313.053618 -313.045326 -313.044382 -313.086940  31.861 -2055.481031 -2069.830906 -2082.279430 -1909.777206
15939    gdb_15940                   CCC12CCC1CO2       3.44972    1.783620    1.463350   1.5729   74.29 -0.2363  0.0727  0.3090   956.4982  0.177231 -348.980820 -348.972847 -348.971902 -349.013186  30.303 -1873.466398 -1886.238716 -1897.500620 -1740.277612
15940    gdb_15941                   CCC12CCC1OC2       3.45419    1.716750    1.412700   1.8797   74.02 -0.2378  0.0663  0.3041   972.5132  0.177347 -348.976453 -348.968498 -348.967553 -349.008822  30.165 -1870.726066 -1883.509679 -1894.771583 -1737.539163
15941    gdb_15942                   CCC12COC1CO2       3.62976    1.790260    1.471350   1.4990   67.20 -0.2438  0.0556  0.2994   916.5693  0.153426 -384.900451 -384.892777 -384.891832 -384.932545  28.593 -1686.700894 -1697.883104 -1707.959016 -1566.456364
15942    gdb_15943                   COC12CCC1CC2       3.34854    1.851830    1.485700   0.9448   74.40 -0.2365  0.0835  0.3200   941.7260  0.176996 -348.970921 -348.962817 -348.961872 -349.004388  30.421 -1867.254686 -1879.944800 -1891.206704 -1734.756788
15943    gdb_15944                   COC12CCC1OC2       3.53153    1.859850    1.497540   2.1326   67.33 -0.2398  0.0610  0.3008   900.8343  0.153219 -384.891382 -384.883611 -384.882667 -384.923674  28.738 -1681.010015 -1692.131357 -1702.207896 -1560.889732
15944    gdb_15945                   OCC12CCC1CC2       3.33357    1.738560    1.420520   1.3844   74.31 -0.2592  0.0696  0.3289   960.7020  0.177548 -348.973882 -348.965754 -348.964810 -349.007217  30.593 -1869.112740 -1881.787794 -1893.050326 -1736.532011
15945    gdb_15946                   OCC12CCC1CO2       3.53042    1.820430    1.488910   2.4422   67.01 -0.2439  0.0605  0.3045   899.8791  0.154274 -384.902202 -384.894619 -384.893675 -384.934355  28.613 -1687.799662 -1699.038976 -1709.115515 -1567.592156
15946    gdb_15947                   OCC12CCC1OC2       3.51851    1.746590    1.432860   2.4986   67.27 -0.2388  0.0588  0.2976   918.7502  0.153853 -384.896360 -384.888579 -384.887634 -384.928803  28.871 -1684.133755 -1695.248821 -1705.324733 -1564.108226
15947    gdb_15948                   OCC12CNC1CO2       3.63362    1.829530    1.491250   2.5069   63.66 -0.2267  0.0570  0.2837   877.7505  0.143006 -400.938844 -400.931435 -400.930491 -400.970696  27.936 -1562.188676 -1572.647996 -1582.131539 -1448.169663
15948    gdb_15949                   OCC12COC1CN2       3.64126    1.786610    1.463050   1.1326   63.58 -0.2339  0.0498  0.2837   885.9488  0.143324 -400.939407 -400.932069 -400.931125 -400.971308  27.585 -1562.541963 -1573.045836 -1582.529380 -1448.553698
15949    gdb_15950                   OCC12COC1CO2       3.71503    1.822740    1.493250   1.6167   60.04 -0.2530  0.0448  0.2979   861.3767  0.130474 -420.820896 -420.813632 -420.812688 -420.852682  26.918 -1500.446183 -1510.107939 -1518.998486 -1393.123318
15950    gdb_15951                  C#CC1CCC11CC1       2.99649    1.907240    1.350010   0.6590   78.08 -0.2530  0.0462  0.2992   955.4004  0.153112 -310.611034 -310.603193 -310.602249 -310.643084  30.380 -1778.440827 -1789.519499 -1799.596038 -1658.680735
15951    gdb_15952                  C#CC1CCC11CN1       3.04113    1.917740    1.352460   1.0726   74.52 -0.2409  0.0380  0.2789   934.0943  0.141997 -326.653800 -326.646149 -326.645205 -326.685659  29.424 -1656.672706 -1666.981424 -1676.464967 -1543.170133
15952    gdb_15953                  C#CC1CCC11CO1       3.10154    1.901640    1.346360   1.7061   70.71 -0.2506  0.0410  0.2915   922.6945  0.129201 -346.536988 -346.529433 -346.528489 -346.568824  28.702 -1595.643063 -1605.123469 -1614.014016 -1488.863621
15953    gdb_15954                  C#CC1COC11CC1       3.24737    1.863060    1.370410   1.1651   70.51 -0.2331  0.0365  0.2696   917.1171  0.128926 -346.530328 -346.522683 -346.521738 -346.562405  28.859 -1591.463853 -1600.887783 -1609.777703 -1484.835641
15954    gdb_15955                  C#CC1NCC11CO1       3.17337    1.905490    1.352610   0.6767   67.24 -0.2423  0.0266  0.2689   903.5724  0.117852 -362.571157 -362.563735 -362.562791 -362.602881  27.885 -1468.480247 -1477.154931 -1485.452482 -1368.007898
15955    gdb_15956                  C#CC1OCC11CC1       3.13196    1.904240    1.376040   1.9337   70.61 -0.2522  0.0177  0.2699   916.3969  0.129114 -346.526687 -346.519050 -346.518106 -346.558825  28.616 -1589.179093 -1598.608043 -1607.498590 -1482.589159
15956    gdb_15957                  C#CC1OCC11CN1       3.18398    1.911620    1.375210   1.8297   67.18 -0.2538  0.0100  0.2639   896.1018  0.117927 -362.567958 -362.560502 -362.559558 -362.599919  27.687 -1466.472845 -1475.126194 -1483.423746 -1366.149216
15957    gdb_15958                  C#CC1OCC11CO1       3.25868    1.894690    1.370160   1.7589   63.46 -0.2596  0.0096  0.2691   883.7738  0.105091 -382.450226 -382.442866 -382.441922 -382.482132  26.980 -1404.865894 -1412.690931 -1420.395487 -1311.245316
15958    gdb_15959                  N#CC1CCC11CC1       2.99995    1.933480    1.363530   4.0515   72.68 -0.2852  0.0254  0.3107   928.6327  0.143014 -326.719604 -326.712138 -326.711194 -326.751521  28.190 -1697.965308 -1708.390115 -1717.873658 -1584.499131
15959    gdb_15960                  N#CC1CCC11CN1       3.04736    1.942430    1.365510   2.7647   69.28 -0.2590  0.0168  0.2758   907.6037  0.131771 -342.761607 -342.754316 -342.753372 -342.793339  27.296 -1575.718397 -1585.363838 -1594.254385 -1468.513505
15960    gdb_15961                  N#CC1CCC11CO1       3.10801    1.927040    1.360170   3.6939   65.52 -0.2786  0.0193  0.2979   895.7131  0.118988 -362.644555 -362.637363 -362.636419 -362.676259  26.566 -1514.538152 -1523.357164 -1531.654715 -1414.053253
15961    gdb_15962                  N#CC1CNC11CC1       3.16788    1.883400    1.376910   4.5701   69.01 -0.2300  0.0234  0.2535   910.0584  0.131307 -342.755800 -342.748292 -342.747347 -342.788842  27.640 -1572.074452 -1581.583724 -1590.473644 -1465.691597
15962    gdb_15963                  N#CC1COC11CC1       3.26102    1.884020    1.384520   2.8294   65.43 -0.2505  0.0143  0.2647   890.4946  0.118719 -362.636997 -362.629721 -362.628777 -362.668920  26.723 -1509.795439 -1518.561740 -1526.859291 -1409.447965
15963    gdb_15964                  N#CC1NCC11CC1       3.06139    1.943630    1.372170   4.6592   69.12 -0.2487  0.0120  0.2607   908.7011  0.131609 -342.753921 -342.746581 -342.745637 -342.785657  27.461 -1570.895363 -1580.510056 -1589.400603 -1463.692980
15964    gdb_15965                  N#CC1NCC11CN1       3.11585    1.947570    1.372650   3.3097   65.75 -0.2568  0.0038  0.2606   888.4459  0.120314 -358.795202 -358.788022 -358.787078 -358.826820  26.584 -1448.195391 -1457.021305 -1465.318856 -1347.296336
15965    gdb_15966                  N#CC1NCC11CO1       3.18770    1.926460    1.366460   3.7364   62.03 -0.2628  0.0048  0.2676   876.9540  0.107537 -378.677620 -378.670543 -378.669598 -378.709194  25.854 -1386.682566 -1394.684561 -1402.388489 -1292.493465
15966    gdb_15967                  N#CC1OCC11CC1       3.15456    1.921450    1.391750   4.3760   65.29 -0.2762 -0.0042  0.2720   889.9691  0.118861 -362.632320 -362.625048 -362.624103 -362.664223  26.565 -1506.860580 -1515.629390 -1523.926314 -1406.500555
15967    gdb_15968                  N#CC1OCC11CN1       3.20174    1.932010    1.390670   2.9564   62.00 -0.2729 -0.0123  0.2607   869.6519  0.107591 -378.672747 -378.665643 -378.664699 -378.704513  25.669 -1383.624715 -1391.609767 -1399.314322 -1289.556095
15968    gdb_15969                  N#CC1OCC11CO1       3.27923    1.913640    1.385690   3.2002   58.32 -0.2882 -0.0135  0.2747   857.2284  0.094745 -398.554556 -398.547544 -398.546600 -398.586283  24.967 -1321.729737 -1328.883967 -1335.995526 -1234.374209
15969    gdb_15970                  O=CC1CCC11CC1       2.95497    1.798660    1.294440   2.8697   72.69 -0.2443 -0.0238  0.2205   976.8136  0.153039 -347.787591 -347.779670 -347.778726 -347.820874  29.181 -1752.556081 -1763.583924 -1773.660464 -1633.313683
15970    gdb_15971                  O=CC1CCC11CN1       2.91471    1.909670    1.329760   2.0239   69.63 -0.2442 -0.0301  0.2142   937.5471  0.141841 -363.830578 -363.822850 -363.821906 -363.863514  28.257 -1630.926639 -1641.186411 -1650.669955 -1517.843870
15971    gdb_15972                  O=CC1CCC11CO1       3.28551    1.786390    1.362160   1.1688   65.58 -0.2521 -0.0287  0.2234   914.0884  0.129124 -383.714421 -383.706854 -383.705910 -383.746961  27.434 -1570.308015 -1579.780263 -1588.670810 -1463.714316
15972    gdb_15973                  O=CC1COC11CC1       3.24139    1.747550    1.316590   1.3119   65.51 -0.2395 -0.0330  0.2065   936.5513  0.128952 -383.707462 -383.699802 -383.698858 -383.740319  27.658 -1565.941179 -1575.355069 -1584.245617 -1459.546401
15973    gdb_15974                  O=CC1NCC11CN1       2.88194    2.046650    1.371820   1.8693   65.79 -0.2374 -0.0313  0.2061   898.4689  0.130505 -379.869087 -379.861489 -379.860545 -379.901590  27.549 -1506.487212 -1515.939380 -1524.829927 -1399.510105
15974    gdb_15975                  O=CC1NCC11CO1       2.94363    2.004620    1.355040   2.8493   61.99 -0.2430 -0.0320  0.2110   892.3603  0.117589 -399.750645 -399.743090 -399.742146 -399.783654  26.858 -1444.434729 -1453.025327 -1461.322879 -1344.512706
15975    gdb_15976                  O=CC1OCC11CC1       2.84568    2.059740    1.381030   2.4730   64.91 -0.2437 -0.0336  0.2101   900.8195  0.128898 -383.706366 -383.698665 -383.697721 -383.739187  27.586 -1565.253430 -1574.641592 -1583.532139 -1458.836061
15976    gdb_15977                  O=CC1OCC11CN1       2.88835    2.077540    1.385010   1.0784   61.83 -0.2476 -0.0403  0.2073   878.7395  0.117729 -399.748037 -399.740541 -399.739597 -399.780503  26.661 -1442.798186 -1451.425807 -1459.723358 -1342.535425
15977    gdb_15978                  O=CC1OCC11CO1       3.57183    1.761850    1.394490   2.4856   58.61 -0.2534 -0.0362  0.2172   873.7375  0.105003 -419.626357 -419.619045 -419.618101 -419.658635  25.742 -1378.713829 -1386.568359 -1394.272915 -1285.070661
15978    gdb_15979                  C1CC12CCN2C=O       3.55453    1.688490    1.281630   4.2301   71.07 -0.2271  0.0254  0.2524   964.1157  0.142148 -363.855644 -363.847907 -363.846963 -363.888470  28.164 -1646.655780 -1656.909904 -1666.393448 -1533.503984
15979    gdb_15980                  CN=C1NCC11CO1       3.87528    1.609130    1.252010   3.5752   69.26 -0.2292  0.0117  0.2409   982.4577  0.129778 -379.877846 -379.869888 -379.868944 -379.910401  28.532 -1511.983563 -1521.209828 -1530.100375 -1405.039087
15980    gdb_15981                CN=C1C2(CC2)CO1       3.80320    1.613700    1.264820   2.1537   72.62 -0.2416  0.0298  0.2714   998.0894  0.141802 -363.842125 -363.834092 -363.833148 -363.874985  28.792 -1638.172485 -1648.240867 -1657.724411 -1525.042025
15981    gdb_15982                  CN=C1OCC11CN1       3.84509    1.636390    1.272180   1.0029   69.10 -0.2471  0.0158  0.2629   972.8501  0.130761 -379.883140 -379.875326 -379.874382 -379.915681  27.793 -1515.305596 -1524.622222 -1533.512769 -1408.352334
15982    gdb_15983                  CN=C1OCC11CO1       3.99914    1.603140    1.259440   2.2554   65.45 -0.2564  0.0048  0.2612   965.8914  0.117723 -399.760168 -399.752435 -399.751491 -399.792730  27.136 -1450.410497 -1458.889399 -1467.186951 -1350.207978
15983    gdb_15984                   CCC1CCC11CC1       3.28768    1.494180    1.176360   0.1384   82.42 -0.2597  0.0900  0.3496  1125.8190  0.200251 -313.052685 -313.044058 -313.043113 -313.085816  33.003 -2054.895565 -2069.035225 -2081.483121 -1909.071886
15984    gdb_15985                   CCC1CCC11CO1       3.37634    1.500000    1.175510   1.7961   75.00 -0.2542  0.0755  0.3297  1089.1814  0.176527 -348.979707 -348.971398 -348.970454 -349.012524  31.259 -1872.767980 -1885.329455 -1896.591987 -1739.862201
15985    gdb_15986                   CCC1COC11CC1       3.60898    1.469560    1.195630   1.7680   75.07 -0.2230  0.0785  0.3015  1085.1401  0.176167 -348.974418 -348.965963 -348.965019 -349.007731  31.480 -1869.449085 -1881.918944 -1893.181475 -1736.854551
15986    gdb_15987                   CCC1OCC11CC1       3.61634    1.490980    1.209210   1.6506   75.38 -0.2388  0.0763  0.3151  1076.8973  0.176494 -348.975551 -348.967166 -348.966222 -349.008537  31.270 -1870.160053 -1882.673837 -1893.936369 -1737.360323
15987    gdb_15988                   CCC1OCC11CN1       3.66739    1.496400    1.209020   1.9354   71.78 -0.2427  0.0648  0.3075  1055.2120  0.165293 -365.017068 -365.008851 -365.007907 -365.049927  30.350 -1747.608172 -1759.338198 -1770.007734 -1621.106123
15988    gdb_15989                   CCC1OCC11CO1       3.73741    1.491230    1.204300   1.7318   68.11 -0.2518  0.0721  0.3239  1041.9654  0.152536 -384.899776 -384.891660 -384.890716 -384.932579  29.620 -1686.277325 -1697.182177 -1707.258716 -1566.477700
15989    gdb_15990                   COC1CCC11CC1       3.27016    1.660560    1.264820   1.0322   76.21 -0.2426  0.0841  0.3267  1037.5667  0.176459 -348.969789 -348.961409 -348.960465 -349.002742  31.306 -1866.544346 -1879.061268 -1890.323799 -1733.723908
15990    gdb_15991                   COC1CCC11CN1       3.30431    1.669440    1.266400   2.0671   72.50 -0.2399  0.0751  0.3150  1015.8034  0.165382 -365.012350 -365.004154 -365.003210 -365.045126  30.351 -1744.647585 -1756.390788 -1767.060324 -1618.093452
15991    gdb_15992                   COC1CCC11CO1       3.36377    1.658710    1.260830   2.1493   68.73 -0.2536  0.0670  0.3206  1004.0934  0.152539 -384.895259 -384.887153 -384.886209 -384.928021  29.657 -1683.442867 -1694.353994 -1704.430533 -1563.617514
15992    gdb_15993                   COC1COC11CC1       3.57137    1.623160    1.276040   2.0897   68.91 -0.2279  0.0717  0.2996  1002.0372  0.152210 -384.888530 -384.880320 -384.879375 -384.921584  29.843 -1679.220359 -1690.066225 -1700.142137 -1559.578238
15993    gdb_15994                   OCC1CCC11CC1       3.34902    1.510180    1.187000   1.2465   75.19 -0.2602  0.0763  0.3365  1068.1005  0.176779 -348.972548 -348.964099 -348.963155 -349.005738  31.735 -1868.275643 -1880.749267 -1892.011799 -1735.603925
15994    gdb_15995                   OCC1CCC11CN1       2.73260    2.015190    1.338240   2.9656   71.53 -0.2314  0.0622  0.2936   960.3793  0.166109 -365.018077 -365.009974 -365.009030 -365.050549  30.604 -1748.241329 -1760.042891 -1770.712426 -1621.496434
15995    gdb_15996                   OCC1CCC11CO1       3.44257    1.517460    1.186550   2.2902   67.97 -0.2591  0.0714  0.3305  1030.7661  0.152975 -384.899410 -384.891285 -384.890341 -384.932191  30.013 -1686.047657 -1696.946861 -1707.023400 -1566.234226
15996    gdb_15997                   OCC1COC11CC1       3.73667    1.483710    1.216440   2.1598   67.98 -0.2247  0.0676  0.2923  1022.5387  0.152847 -384.894491 -384.886284 -384.885339 -384.927555  30.152 -1682.960940 -1693.808688 -1703.884600 -1563.325094
15997    gdb_15998                   OCC1OCC11CC1       3.80600    1.498480    1.229840   2.6719   67.82 -0.2444  0.0585  0.3029  1013.3623  0.153676 -384.897166 -384.889251 -384.888307 -384.929701  29.521 -1684.639527 -1695.670508 -1705.747047 -1564.671729
15998    gdb_15999                   OCC1OCC11CN1       3.85624    1.504580    1.228550   1.7027   64.33 -0.2471  0.0496  0.2967   992.0132  0.142374 -400.938439 -400.930664 -400.929720 -400.970918  28.649 -1561.934534 -1572.164186 -1581.647730 -1448.308970
15999    gdb_16000                   OCC1OCC11CO1       3.92320    1.499630    1.222160   2.3400   60.68 -0.2564  0.0532  0.3095   979.1549  0.129531 -420.820642 -420.812944 -420.812000 -420.853119  27.962 -1500.286795 -1509.676212 -1518.566760 -1393.397540
16000    gdb_16001                  C1CC12CC=CCO2       3.79109    1.960160    1.566180   1.1164   72.76 -0.2406  0.0255  0.2660   866.2526  0.154980 -347.795632 -347.788680 -347.787735 -347.826463  27.866 -1757.601881 -1769.237780 -1779.313692 -1636.820831
16001    gdb_16002                C1CC2(CC2)CC=C1       3.62763    1.842590    1.476130   0.1188   79.71 -0.2354  0.0335  0.2689   929.2897  0.179409 -311.877990 -311.870814 -311.869869 -311.909019  29.187 -1945.615500 -1958.888570 -1970.150474 -1811.843759
16002    gdb_16003                  C1CC12CCN=CO2       4.04521    1.916660    1.551950   2.1632   68.90 -0.2394  0.0286  0.2680   851.1643  0.144090 -363.864273 -363.857496 -363.856552 -363.895098  26.655 -1652.070555 -1662.927088 -1672.410631 -1537.663114
16003    gdb_16004                  C1CC12CN=COC2       3.91524    1.919910    1.555600   2.1795   68.36 -0.2442  0.0290  0.2732   849.2246  0.144555 -363.861364 -363.854555 -363.853611 -363.892251  26.433 -1650.245131 -1661.081584 -1670.565127 -1535.876596
16004    gdb_16005                  C1NC11COC=NC1       3.98638    1.953780    1.571320   2.1685   64.89 -0.2465  0.0246  0.2711   825.3714  0.133321 -379.901813 -379.895147 -379.894202 -379.932665  25.493 -1527.023071 -1537.060078 -1545.949998 -1419.009947
16005    gdb_16006                  C1OC11CCC=CC1       3.74222    1.904980    1.508860   1.7078   72.63 -0.2403  0.0281  0.2685   882.8800  0.155345 -347.803944 -347.796976 -347.796032 -347.834923  27.603 -1762.817736 -1774.443595 -1784.520134 -1642.129557
16006    gdb_16007                  C1OC11COC=NC1       4.06138    1.970570    1.572300   2.9163   61.40 -0.2509  0.0220  0.2729   809.1867  0.120329 -399.783398 -399.776780 -399.775836 -399.814282  24.884 -1464.987531 -1474.166106 -1482.463657 -1363.732052
16007    gdb_16008                C1CC=CC2(C1)CC2       3.90350    1.731940    1.392290   0.2812   81.72 -0.2204  0.0312  0.2516   961.4009  0.179647 -311.880425 -311.873259 -311.872314 -311.911477  29.194 -1947.143484 -1960.422830 -1971.684734 -1813.386176
16008    gdb_16009                  C1CC12CCOC=N2       4.22207    1.833810    1.489830   2.0102   69.99 -0.2316  0.0262  0.2578   868.8790  0.144458 -363.866325 -363.859583 -363.858639 -363.897117  26.548 -1653.358203 -1664.236699 -1673.720243 -1538.930054
16009    gdb_16010                  C1CC12COCC=C2       4.09951    1.787950    1.440580   1.1812   74.90 -0.2296  0.0224  0.2520   907.3923  0.155489 -347.794825 -347.787866 -347.786922 -347.825748  27.669 -1757.095481 -1768.726988 -1778.803527 -1636.372162
16010    gdb_16011                C1COC2(CC2)C=C1       4.12623    1.834240    1.470660   1.0046   75.24 -0.2212  0.0230  0.2442   897.9800  0.155232 -347.798445 -347.791503 -347.790559 -347.829310  27.879 -1759.367064 -1771.009238 -1781.085778 -1638.607349
16011    gdb_16012                  C1NC11CCCC=C1       3.97355    1.759800    1.406840   1.3334   78.67 -0.2222  0.0174  0.2396   934.9073  0.168518 -327.923637 -327.916638 -327.915694 -327.954591  28.224 -1825.655232 -1838.150191 -1848.819727 -1698.213802
16012    gdb_16013                  C1NC11COCC=C1       4.18791    1.809030    1.448150   2.5124   71.86 -0.2280  0.0086  0.2365   884.1033  0.144308 -363.836662 -363.829875 -363.828931 -363.867465  26.708 -1634.744404 -1645.594662 -1655.078205 -1520.323158
16013    gdb_16014                  C1OC11CCCC=C1       4.04230    1.770260    1.409180   1.9146   74.32 -0.2406  0.0109  0.2515   917.5326  0.155565 -347.805699 -347.798760 -347.797816 -347.836675  27.584 -1763.919014 -1775.563071 -1785.639610 -1643.228953
16014    gdb_16015                  C1OC11COCC=C1       4.25770    1.822130    1.451340   2.6180   67.47 -0.2438  0.0016  0.2454   866.4683  0.131357 -383.718044 -383.711323 -383.710379 -383.748850  26.054 -1572.581480 -1582.584601 -1591.475148 -1464.899680
16015    gdb_16016                 C1CCC2(CC1)CC2       3.50088    1.735480    1.404830   0.1784   81.45 -0.2589  0.0841  0.3429   989.8003  0.203403 -313.087163 -313.079733 -313.078789 -313.118348  30.622 -2076.530820 -2091.421609 -2103.870132 -1929.486009
16016    gdb_16017                 C1CCOC2(C1)CC2       3.66312    1.837930    1.486200   1.2468   74.71 -0.2381  0.0873  0.3254   925.9669  0.179229 -349.006384 -348.999211 -348.998267 -349.037344  29.224 -1889.508038 -1902.782363 -1914.044895 -1755.436975
16017    gdb_16018                 C1CC2(CC2)COC1       3.67100    1.787610    1.448240   1.2883   74.75 -0.2432  0.0850  0.3282   937.0436  0.179542 -349.003359 -348.996181 -348.995237 -349.034393  28.981 -1887.609823 -1900.881011 -1912.143542 -1753.585196
16018    gdb_16019                   C1CC12CCOCC2       3.75499    1.744200    1.433890   1.1978   74.60 -0.2386  0.0869  0.3255   939.3126  0.179580 -349.003769 -348.996622 -348.995678 -349.034751  28.975 -1887.867102 -1901.157742 -1912.420274 -1753.809844
16019    gdb_16020                   C1CC12CCOCO2       3.94450    1.849090    1.518580   1.7535   67.39 -0.2506  0.0887  0.3393   876.3726  0.155614 -384.928682 -384.921824 -384.920880 -384.959436  27.430 -1704.416100 -1716.110358 -1726.186898 -1583.330709
16020    gdb_16021                   C1CC12COCCO2       3.84954    1.885150    1.526790   0.1857   68.05 -0.2353  0.0915  0.3268   876.2474  0.155254 -384.920408 -384.913462 -384.912517 -384.951248  27.639 -1699.224091 -1710.863128 -1720.939040 -1578.192665
16021    gdb_16022                   C1CC12COCOC2       3.86691    1.838340    1.492570   1.7949   67.53 -0.2590  0.0849  0.3439   885.3751  0.155974 -384.924997 -384.918127 -384.917183 -384.955839  27.158 -1702.103730 -1713.790457 -1723.866997 -1581.073559
16022    gdb_16023                   C1NC11CCCOC1       3.72340    1.828810    1.472910   1.4714   71.27 -0.2408  0.0784  0.3192   908.2570  0.168350 -365.044987 -365.037961 -365.037017 -365.075966  28.034 -1765.127596 -1777.604985 -1788.274521 -1637.445830
16023    gdb_16024                 C1C2(N1)COCOC2       3.94453    1.864790    1.503400   2.6577   64.05 -0.2454  0.0737  0.3191   861.9631  0.144642 -400.964944 -400.958212 -400.957268 -400.995731  26.267 -1578.566660 -1589.450804 -1598.934348 -1463.879351
16024    gdb_16025                 C1CCC2(CC1)CO2       3.59156    1.801450    1.443890   1.6960   74.29 -0.2555  0.0819  0.3373   939.0352  0.179397 -349.013360 -349.006141 -349.005197 -349.044516  29.013 -1893.885540 -1907.131000 -1918.393532 -1759.937469
16025    gdb_16026                   C1OC11CCCOC1       3.79287    1.837660    1.471360   2.5377   67.60 -0.2443  0.0809  0.3253   892.8262  0.155417 -384.927212 -384.920237 -384.919293 -384.958206  27.410 -1703.493662 -1715.114501 -1725.191041 -1582.558873
16026    gdb_16027                   C1COCCC12CO2       3.86384    1.809930    1.473140   1.5372   67.44 -0.2471  0.0839  0.3310   889.0537  0.155550 -384.929509 -384.922569 -384.921624 -384.960458  27.386 -1704.935050 -1716.577852 -1726.653764 -1583.972023
16027    gdb_16028                 C1C2(COCO1)CO2       4.01013    1.879520    1.504940   3.1513   60.38 -0.2534  0.0780  0.3314   845.3224  0.131730 -420.846615 -420.839945 -420.839001 -420.877390  25.625 -1516.585087 -1526.619583 -1535.510130 -1408.627811
16028    gdb_16029                  CC1C2CCC12C#C       3.31794    1.720290    1.402170   0.8925   80.07 -0.2268  0.0405  0.2673   959.4081  0.153228 -310.613060 -310.605149 -310.604205 -310.644804  30.797 -1779.712160 -1790.746906 -1800.823446 -1659.760050
16029    gdb_16030                  CC1C2CCC12C#N       3.30613    1.741370    1.414660   4.4661   74.04 -0.2652  0.0197  0.2849   932.3373  0.143228 -326.721329 -326.713825 -326.712881 -326.752883  28.493 -1699.047761 -1709.448723 -1718.932266 -1585.353798
16030    gdb_16031                  CC1C2CNC12C#N       3.40228    1.772420    1.449490   3.8777   70.80 -0.2358  0.0058  0.2416   902.9895  0.131534 -342.752455 -342.744998 -342.744053 -342.784038  27.941 -1569.975435 -1579.516709 -1588.406629 -1462.677043
16031    gdb_16032                  CC1C2COC12C#C       3.49142    1.773970    1.458760   1.8464   72.99 -0.2292  0.0163  0.2455   907.0782  0.128963 -346.526695 -346.519022 -346.518077 -346.558329  29.178 -1589.184113 -1598.590473 -1607.480393 -1482.277914
16032    gdb_16033                  CC1C2COC12C#N       3.48057    1.794530    1.470780   4.6893   67.06 -0.2596 -0.0068  0.2528   881.3022  0.118761 -362.631269 -362.623964 -362.623020 -362.662741  27.029 -1506.201068 -1514.949171 -1523.246722 -1405.570587
16033    gdb_16034                  CC1C2NCC12C#N       3.42803    1.743630    1.414160   3.5977   70.75 -0.2371  0.0154  0.2525   911.3206  0.131668 -342.754545 -342.747094 -342.746149 -342.786119  27.917 -1571.286929 -1580.831968 -1589.721888 -1463.982890
16034    gdb_16035                  CC1C2OCC12C#C       3.52490    1.725810    1.405670   1.0038   72.54 -0.2330  0.0311  0.2641   920.4949  0.129013 -346.527697 -346.520000 -346.519055 -346.559369  29.226 -1589.812877 -1599.204176 -1608.094096 -1482.930524
16035    gdb_16036                  CC1C2OCC12C#N       3.51027    1.746750    1.417580   3.1427   66.83 -0.2635  0.0084  0.2719   893.8424  0.118915 -362.634196 -362.626891 -362.625947 -362.665688  26.977 -1508.037786 -1516.785889 -1525.083441 -1407.419856
16036    gdb_16037                  CC1N2CCC12C#C       3.55414    1.726160    1.429040   1.7915   76.28 -0.2270  0.0204  0.2475   930.7094  0.141448 -326.648969 -326.641203 -326.640259 -326.680598  29.938 -1653.641210 -1663.877764 -1673.361308 -1539.994310
16037    gdb_16038                  CC1N2CCC12C#N       3.54087    1.746370    1.440440   4.7839   70.30 -0.2541 -0.0012  0.2529   904.5826  0.131280 -342.754762 -342.747378 -342.746434 -342.786210  27.757 -1571.423098 -1581.010181 -1589.900728 -1464.039993
16038    gdb_16039                  CN1C2CCC12C#C       3.47701    1.767020    1.449460   1.4771   76.67 -0.2393  0.0319  0.2712   922.2676  0.141193 -326.644238 -326.636492 -326.635548 -326.675851  29.889 -1650.672465 -1660.921569 -1670.405113 -1537.015525
16039    gdb_16040                  CN1C2CCC12C#N       3.45763    1.790120    1.461800   4.8978   70.71 -0.2626  0.0102  0.2727   896.0075  0.131096 -342.750929 -342.743565 -342.742621 -342.782357  27.699 -1569.017856 -1578.617489 -1587.508036 -1461.622201
16040    gdb_16041                  NC1C2CNC12C#N       3.50662    1.772890    1.463410   3.0219   67.74 -0.2290  0.0038  0.2328   874.9834  0.120896 -358.796942 -358.789697 -358.788752 -358.828257  27.349 -1449.287256 -1458.072382 -1466.369306 -1348.198066
16041    gdb_16042                  NC1C2COC12C#N       3.58547    1.794290    1.482010   3.6838   63.99 -0.2402 -0.0098  0.2304   854.5070  0.108028 -378.674517 -378.667371 -378.666427 -378.705803  26.513 -1384.735405 -1392.694102 -1400.398658 -1290.365582
16042    gdb_16043                  NC1C2NCC12C#N       3.60382    1.733740    1.422290   3.6062   67.51 -0.2390  0.0142  0.2531   883.5719  0.121080 -358.799952 -358.792790 -358.791846 -358.831148  27.289 -1451.176058 -1460.013268 -1468.310819 -1350.012195
16043    gdb_16044                  NC1C2OCC12C#N       3.67443    1.744490    1.433220   3.8999   63.35 -0.2428  0.0090  0.2518   865.4080  0.107867 -378.676335 -378.669031 -378.668087 -378.707942  26.669 -1385.876217 -1393.735767 -1401.440323 -1291.707824
16044    gdb_16045                  OC1C2CCC12C#C       3.51924    1.728500    1.436390   1.8572   72.65 -0.2319  0.0356  0.2675   906.6655  0.129568 -346.537451 -346.529789 -346.528845 -346.568962  29.560 -1595.933600 -1605.346862 -1614.237410 -1488.950218
16045    gdb_16046                  OC1C2CCC12C#N       3.50727    1.750650    1.450680   4.9760   66.77 -0.2693  0.0146  0.2839   879.4402  0.119524 -362.644940 -362.637688 -362.636744 -362.676249  27.278 -1514.779743 -1523.561104 -1531.858656 -1414.046978
16046    gdb_16047                  OC1C2CNC12C#N       3.61407    1.778010    1.492790   3.6511   63.27 -0.2500 -0.0043  0.2457   847.8124  0.108398 -378.677276 -378.670395 -378.669451 -378.708283  26.094 -1386.466703 -1394.591689 -1402.296245 -1291.921804
16047    gdb_16048                  OC1C2COC12C#C       3.70431    1.778780    1.497810   1.6502   65.28 -0.2372  0.0049  0.2422   853.5772  0.105736 -382.450103 -382.442916 -382.441972 -382.481245  27.546 -1404.788711 -1412.722307 -1420.426862 -1310.688716
16048    gdb_16049                  OC1C2COC12C#N       3.68937    1.799040    1.508800   3.8397   59.55 -0.2659 -0.0188  0.2471   828.5886  0.095410 -398.553334 -398.546489 -398.545545 -398.584331  25.473 -1320.962921 -1328.221945 -1335.333504 -1233.149311
16049    gdb_16050                  OC1C2NCC12C#N       3.74564    1.731250    1.438210   4.4787   63.28 -0.2552  0.0091  0.2643   860.0363  0.108567 -378.679479 -378.672606 -378.671662 -378.710481  26.059 -1387.849105 -1395.979112 -1403.683667 -1293.301069
16050    gdb_16051                  OC1C2OCC12C#C       3.81661    1.718290    1.429210   1.0595   64.98 -0.2382  0.0239  0.2620   870.1191  0.105778 -382.450879 -382.443667 -382.442723 -382.482062  27.600 -1405.275658 -1413.193566 -1420.898122 -1311.201391
16051    gdb_16052                  OC1C2OCC12C#N       3.80000    1.738620    1.441270   3.1928   59.46 -0.2685  0.0010  0.2694   843.7497  0.095612 -398.556391 -398.549559 -398.548615 -398.587400  25.390 -1322.881216 -1330.148398 -1337.259957 -1235.075136
16052    gdb_16053                  CC1C2CCC12C=O       3.31197    1.682000    1.406000   3.3052   74.28 -0.2413 -0.0158  0.2255   953.5528  0.153589 -347.795107 -347.787319 -347.786375 -347.827068  29.337 -1757.272439 -1768.383740 -1778.460280 -1637.200474
16053    gdb_16054                  CC1C2COC12C=O       3.48977    1.734360    1.470930   4.3270   67.39 -0.2444 -0.0271  0.2173   900.8168  0.129191 -383.706183 -383.698597 -383.697653 -383.738077  27.837 -1565.138595 -1574.598921 -1583.489469 -1458.139526
16054    gdb_16055                  CC1C2OCC12C=O       3.52557    1.687660    1.409130   2.7401   66.98 -0.2476 -0.0264  0.2213   915.2190  0.129260 -383.708554 -383.700925 -383.699981 -383.740517  27.864 -1566.626419 -1576.059762 -1584.950310 -1459.670648
16055    gdb_16056                  CC1N2CCC12C=O       3.54757    1.680390    1.433670   3.1065   70.19 -0.2403 -0.0307  0.2095   925.8175  0.141702 -363.829868 -363.822179 -363.821235 -363.861770  28.626 -1630.481108 -1640.765353 -1650.248896 -1516.749494
16056    gdb_16057                  CN1C2CCC12C=O       3.44218    1.742240    1.447930   3.1883   70.64 -0.2442 -0.0259  0.2183   916.0729  0.141544 -363.827192 -363.819538 -363.818593 -363.859014  28.567 -1628.801893 -1639.108101 -1648.591017 -1515.020079
16057    gdb_16058                  OC1C2CCC12C=O       3.47419    1.699770    1.436060   4.1137   66.87 -0.2447 -0.0221  0.2227   900.6514  0.129892 -383.718147 -383.710591 -383.709647 -383.749901  28.137 -1572.646113 -1582.125264 -1591.015812 -1465.559192
16058    gdb_16059                  OC1C2COC12C=O       3.64121    1.752990    1.513390   3.2681   59.69 -0.2485 -0.0356  0.2129   845.9363  0.105894 -419.628533 -419.621408 -419.620464 -419.659975  26.249 -1380.079289 -1388.051163 -1395.755719 -1285.911523
16059    gdb_16060                  OC1C2OCC12C=O       3.74561    1.688760    1.430210   2.2268   59.46 -0.2507 -0.0327  0.2180   865.0931  0.105969 -419.630489 -419.623303 -419.622359 -419.662014  26.314 -1381.306696 -1389.240293 -1396.944848 -1287.191014
16060    gdb_16061                   CC1C2CCC12CO       2.97166    1.706760    1.371740   1.2875   74.94 -0.2417  0.0727  0.3144  1000.7770  0.177165 -348.972621 -348.964192 -348.963248 -349.005288  31.936 -1868.321451 -1880.807625 -1892.070157 -1735.321546
16061    gdb_16062                   CC1C2COC12CO       3.08179    1.768390    1.411260   1.1900   67.66 -0.2334  0.0679  0.3013   949.5175  0.153015 -384.890982 -384.882782 -384.881838 -384.923588  30.420 -1680.759011 -1691.611152 -1701.687691 -1560.835766
16062    gdb_16063                   CC1C2OCC12CO       3.11636    1.670210    1.375820   1.6161   67.62 -0.2356  0.0642  0.2998   965.9859  0.153146 -384.888667 -384.880477 -384.879533 -384.921322  30.282 -1679.306328 -1690.164744 -1700.241283 -1559.413831
16063    gdb_16064                   CC1N2CCC12CO       3.63214    1.634260    1.401940   1.9765   70.97 -0.2304  0.0805  0.3110   964.4633  0.165767 -365.015807 -365.007667 -365.006723 -365.048182  30.857 -1746.816884 -1758.595228 -1769.264763 -1620.011120
16064    gdb_16065                   CCC12CCC1C2C       2.91487    1.661350    1.373670   0.2218   82.15 -0.2392  0.0852  0.3244  1052.5488  0.200456 -313.052425 -313.043766 -313.042822 -313.085219  33.265 -2054.732412 -2068.851992 -2081.300516 -1908.697263
16065    gdb_16066                   CCC12CCC1C2O       3.08286    1.666210    1.411940   1.2772   75.00 -0.2386  0.0777  0.3163   998.9052  0.176841 -348.977910 -348.969480 -348.968535 -349.010559  32.049 -1871.640346 -1884.125893 -1895.387797 -1738.629146
16066    gdb_16067                   CCC12COC1C2C       3.05956    1.662430    1.375910   1.8099   74.70 -0.2280  0.0738  0.3018  1014.0643  0.176291 -348.967883 -348.959392 -348.958448 -349.000784  31.716 -1865.348314 -1877.795582 -1889.058114 -1732.495246
16067    gdb_16068                   CCC12COC1C2O       3.28516    1.649070    1.405740   1.8434   67.16 -0.2331  0.0573  0.2904   963.6702  0.153044 -384.891769 -384.883723 -384.882779 -384.924235  30.154 -1681.252861 -1692.201638 -1702.278177 -1561.241764
16068    gdb_16069                   CCC12OCC1C2C       3.01860    1.741880    1.453910   1.4681   75.08 -0.2277  0.0765  0.3042   989.4707  0.176264 -348.972533 -348.964029 -348.963084 -349.005353  31.805 -1868.266230 -1880.705341 -1891.967245 -1735.362334
16069    gdb_16070                   CCC12OCC1C2O       3.18598    1.747530    1.497610   1.7682   67.47 -0.2322  0.0616  0.2938   934.8422  0.153114 -384.896609 -384.888588 -384.887644 -384.928923  30.183 -1684.290004 -1695.254469 -1705.331009 -1564.183527
16070    gdb_16071                   CN1C2CCC12CO       3.12618    1.804360    1.469610   2.6958   71.80 -0.2443  0.0845  0.3289   941.5058  0.165621 -365.012696 -365.004680 -365.003736 -365.044774  30.586 -1744.864703 -1756.720858 -1767.390394 -1617.872569
16071    gdb_16072                   CNC12COC1C2O       3.34231    1.747330    1.419410   1.9525   63.69 -0.2118  0.0527  0.2645   925.6085  0.141277 -400.925520 -400.917357 -400.916412 -400.958876  29.944 -1553.827746 -1563.813924 -1573.296840 -1440.752506
16072    gdb_16073                   COC12CCC1C2C       2.97768    1.798620    1.444790   0.9689   75.16 -0.2357  0.0884  0.3241   979.3187  0.176426 -348.965986 -348.957538 -348.956593 -348.998667  31.758 -1864.157929 -1876.632180 -1887.894084 -1731.166809
16073    gdb_16074                   COC12CCC1C2O       3.14608    1.806360    1.484910   0.8877   68.08 -0.2392  0.0745  0.3136   926.3647  0.152863 -384.891151 -384.882976 -384.882032 -384.923559  30.498 -1680.865060 -1691.732889 -1701.809428 -1560.817568
16074    gdb_16075                   COC12CNC1C2O       3.31597    1.788950    1.472350   1.7691   64.05 -0.2256  0.0657  0.2913   907.2110  0.141893 -400.924282 -400.916419 -400.915475 -400.956478  29.351 -1553.050890 -1563.225320 -1572.708864 -1439.247740
16075    gdb_16076                   COC12COC1C2C       3.12266    1.808220    1.443940   2.0825   67.82 -0.2310  0.0737  0.3047   940.8085  0.152169 -384.879278 -384.870979 -384.870035 -384.912005  30.271 -1673.414646 -1684.204663 -1694.281203 -1553.567329
16076    gdb_16077                   COC12COC1C2O       3.35228    1.794610    1.472260   1.2792   60.33 -0.2309  0.0533  0.2841   891.5665  0.128940 -420.802439 -420.794597 -420.793653 -420.834695  28.708 -1488.864249 -1498.163305 -1507.053852 -1381.836314
16077    gdb_16078                   OCC12CCC1C2O       3.13215    1.678460    1.416410   2.5876   67.77 -0.2453  0.0707  0.3160   949.5860  0.153639 -384.899029 -384.890899 -384.889955 -384.931432  30.621 -1685.808576 -1696.704642 -1706.781182 -1565.757947
16078    gdb_16079                   OCC12COC1C2O       3.34379    1.660010    1.408690   1.1582   60.13 -0.2409  0.0514  0.2923   914.3316  0.129879 -420.812483 -420.804772 -420.803827 -420.844608  28.692 -1495.166949 -1504.548209 -1513.438129 -1388.056811
16079    gdb_16080                   OCC12OCC1C2O       3.26720    1.767510    1.448700   0.5570   60.13 -0.2377  0.0552  0.2929   895.9269  0.129845 -420.814823 -420.807113 -420.806168 -420.846906  28.776 -1496.635320 -1506.017207 -1514.907127 -1389.498826
16080    gdb_16081                 C#CC12CC1C=CC2       4.42546    1.723900    1.478020   0.7564   76.41 -0.2300  0.0133  0.2433   875.4116  0.130830 -309.434119 -309.427207 -309.426263 -309.464802  27.735 -1667.767692 -1677.652214 -1686.542762 -1560.520757
16081    gdb_16082                 C#CC12CC1N=CN2       4.68072    1.784970    1.528770   2.2553   69.34 -0.2267  0.0115  0.2382   822.1888  0.107769 -341.542309 -341.535551 -341.534607 -341.572860  26.529 -1438.449548 -1446.652346 -1454.356902 -1343.874529
16082    gdb_16083                 C#CC12CC1N=CO2       4.80784    1.814250    1.557740   1.2220   64.84 -0.2470  0.0024  0.2494   799.5837  0.095544 -361.418480 -361.412057 -361.411113 -361.448845  24.913 -1373.016675 -1380.541135 -1387.652695 -1285.062503
16083    gdb_16084                 C#CC12CC=CC1N2       4.62504    1.726200    1.478180   2.0310   72.48 -0.2329 -0.0019  0.2310   857.5268  0.119538 -325.473324 -325.466587 -325.465643 -325.503890  26.771 -1543.765011 -1552.870167 -1561.167718 -1442.822031
16084    gdb_16085                 C#CC12CC=CC1O2       4.83053    1.727090    1.480200   1.8816   68.71 -0.2470 -0.0072  0.2397   842.9166  0.106497 -345.354467 -345.347791 -345.346847 -345.385018  26.186 -1481.452113 -1489.706994 -1497.411549 -1387.237284
16085    gdb_16086                 C#CC12CN1C=NC2       4.66027    1.794320    1.529920   1.6286   68.35 -0.2482 -0.0080  0.2401   821.7580  0.107757 -341.527596 -341.520983 -341.520039 -341.558124  25.638 -1429.217008 -1437.510795 -1445.215350 -1334.627557
16086    gdb_16087                 N#CC12CC1C=CC2       4.42137    1.744990    1.491200   4.2746   70.69 -0.2532 -0.0035  0.2497   848.8360  0.120789 -325.542333 -325.535824 -325.534880 -325.572817  25.457 -1587.068780 -1596.317008 -1604.614559 -1486.074344
16087    gdb_16088                 N#CC12CC1N=CN2       4.67851    1.805770    1.541800   2.6670   63.79 -0.2482 -0.0087  0.2394   796.4796  0.097504 -357.647539 -357.641126 -357.640181 -357.677936  24.427 -1355.878149 -1363.408257 -1370.519189 -1267.583868
16088    gdb_16089                 N#CC12CC1N=CO2       4.80409    1.836410    1.571580   2.9931   59.39 -0.2781 -0.0190  0.2591   774.0791  0.085250 -377.521877 -377.515825 -377.514881 -377.552057  22.792 -1289.295052 -1296.163138 -1302.681701 -1207.602165
16089    gdb_16090                 N#CC12CC=CC1N2       4.62384    1.745840    1.490390   5.1552   66.83 -0.2574 -0.0193  0.2381   831.5334  0.109304 -341.579980 -341.573610 -341.572666 -341.610371  24.632 -1462.088440 -1470.534711 -1478.239267 -1367.413020
16090    gdb_16091                 N#CC12CC=CC1O2       4.82340    1.746390    1.494040   4.2876   63.21 -0.2727 -0.0261  0.2466   816.9194  0.096218 -361.459072 -361.452758 -361.451814 -361.489443  24.080 -1398.488520 -1406.081379 -1413.192939 -1310.538114
16091    gdb_16092                 N#CC12CN1C=NC2       4.65650    1.814660    1.543930   3.4698   62.88 -0.2719 -0.0269  0.2450   796.2708  0.097488 -357.632018 -357.625773 -357.624828 -357.662361  23.524 -1346.138582 -1353.774111 -1360.885043 -1257.810415
16092    gdb_16093                 C#CC12CC1CC=C2       4.40405    1.701110    1.472500   0.9732   76.80 -0.2253  0.0134  0.2387   884.3174  0.130823 -309.433989 -309.427060 -309.426115 -309.464696  27.775 -1667.686116 -1677.559970 -1686.449890 -1560.454241
16093    gdb_16094                 C#CC12CC1NC=N2       4.69731    1.780620    1.531760   3.2729   68.79 -0.2314  0.0160  0.2473   824.1911  0.107678 -341.540125 -341.533379 -341.532435 -341.570640  26.577 -1437.079069 -1445.289396 -1452.993952 -1342.481459
16094    gdb_16095                 C#CC12CC1OC=N2       4.84033    1.780800    1.543260   1.6908   64.12 -0.2463  0.0046  0.2510   805.5841  0.095546 -361.417456 -361.411038 -361.410094 -361.447809  24.951 -1372.374106 -1379.901704 -1387.013263 -1284.412404
16095    gdb_16096                 C#CC12CN1CC=C2       4.50861    1.759520    1.514480   1.6593   73.11 -0.2260  0.0031  0.2291   852.3842  0.118944 -325.467053 -325.460294 -325.459350 -325.497632  26.813 -1539.829902 -1548.921253 -1557.218804 -1438.895080
16096    gdb_16097                 C#CC12NC1CC=C2       4.63558    1.714720    1.471810   1.2691   73.47 -0.2290  0.0029  0.2319   864.5488  0.119385 -325.473017 -325.466241 -325.465296 -325.503620  26.919 -1543.572366 -1552.653049 -1560.949973 -1442.652604
16097    gdb_16098                 C#CC12OC1CC=C2       4.80941    1.719500    1.471490   1.9325   69.33 -0.2485 -0.0121  0.2365   850.0053  0.106456 -345.354598 -345.347915 -345.346971 -345.385160  26.208 -1481.534316 -1489.784805 -1497.489360 -1387.326390
16098    gdb_16099                 N#CC12CC1CC=C2       4.39985    1.720980    1.485640   4.5041   70.98 -0.2518 -0.0049  0.2469   857.5247  0.120772 -325.542105 -325.535581 -325.534637 -325.572614  25.500 -1586.925708 -1596.164523 -1604.462074 -1485.946960
16099    gdb_16100                 N#CC12CC1NC=N2       4.69498    1.803150    1.546080   6.0465   63.16 -0.2505 -0.0029  0.2476   797.8189  0.097484 -357.647203 -357.640827 -357.639883 -357.677541  24.411 -1355.667306 -1363.220632 -1370.332191 -1267.336002
16100    gdb_16101                 N#CC12CC1OC=N2       4.83922    1.802310    1.556970   4.4147   58.72 -0.2777 -0.0159  0.2617   779.6817  0.085306 -377.522647 -377.516606 -377.515662 -377.552813  22.790 -1289.778234 -1296.653222 -1303.171786 -1208.076562
16101    gdb_16102                 N#CC12CN1CC=C2       4.49878    1.780670    1.528970   4.9500   67.36 -0.2493 -0.0163  0.2330   826.1299  0.108761 -341.573205 -341.566824 -341.565880 -341.603595  24.649 -1457.837066 -1466.276435 -1473.980990 -1363.161019
16102    gdb_16103                 N#CC12NC1CC=C2       4.62204    1.735540    1.486870   3.5915   67.76 -0.2575 -0.0171  0.2405   837.7075  0.109166 -341.578936 -341.572542 -341.571598 -341.609351  24.739 -1461.433320 -1469.864531 -1477.569087 -1366.772960
16103    gdb_16104                 N#CC12OC1CC=C2       4.80341    1.738530    1.485270   4.5903   63.65 -0.2729 -0.0331  0.2398   823.7475  0.096189 -361.458966 -361.452652 -361.451708 -361.489342  24.088 -1398.422004 -1406.014863 -1413.126423 -1310.474735
16104    gdb_16105                  C#CC12CC1CCC2       4.23259    1.614880    1.419250   0.9850   78.34 -0.2338  0.0547  0.2886   936.4327  0.154999 -310.644117 -310.636845 -310.635901 -310.675173  29.206 -1799.200707 -1810.636431 -1820.712971 -1678.816871
16105    gdb_16106                  C#CC12CC1CCO2       4.34110    1.702060    1.486970   1.8827   71.20 -0.2261  0.0381  0.2642   880.9922  0.130547 -346.556337 -346.549267 -346.548323 -346.587307  27.752 -1607.784735 -1617.569482 -1626.460030 -1500.461870
16106    gdb_16107                  C#CC12CC1COC2       4.46234    1.647790    1.449460   1.0950   71.37 -0.2439  0.0443  0.2882   886.7185  0.131019 -346.562688 -346.555667 -346.554723 -346.593604  27.493 -1611.770044 -1621.585540 -1630.476087 -1504.413294
16107    gdb_16108                  C#CC12CC1OCC2       4.46814    1.637660    1.442740   1.0112   70.98 -0.2274  0.0485  0.2759   891.2049  0.130809 -346.558188 -346.551118 -346.550174 -346.589158  27.743 -1608.946254 -1618.731002 -1627.621549 -1501.623389
16108    gdb_16109                  C#CC12CC1OCO2       4.61495    1.725070    1.509260   1.0948   63.91 -0.2299  0.0264  0.2563   836.8719  0.106299 -382.472927 -382.466070 -382.465126 -382.503781  26.269 -1419.110976 -1427.251650 -1434.956206 -1324.830259
16109    gdb_16110                  C#CC12CCCC1N2       4.40216    1.622880    1.419430   2.2058   74.56 -0.2404  0.0435  0.2838   917.9339  0.143575 -326.684609 -326.677483 -326.676539 -326.715592  28.284 -1676.005630 -1686.643791 -1696.127334 -1561.953360
16110    gdb_16111                  C#CC12CCCC1O2       4.62830    1.630230    1.422500   1.8835   71.03 -0.2509  0.0272  0.2780   900.9724  0.130654 -346.569743 -346.562674 -346.561730 -346.600728  27.648 -1616.197120 -1625.982496 -1634.873043 -1508.883669
16111    gdb_16112                  C#CC12CN1CCC2       4.33277    1.667020    1.453630   1.8189   74.67 -0.2331  0.0403  0.2733   905.3857  0.143142 -326.678036 -326.670910 -326.669965 -326.708998  28.302 -1671.881014 -1682.519174 -1692.002090 -1557.815565
16112    gdb_16113                  C#CC12COCC1N2       4.67121    1.654730    1.450770   1.2625   67.60 -0.2510  0.0329  0.2839   867.8527  0.119742 -362.602876 -362.596045 -362.595101 -362.633672  26.461 -1488.384205 -1497.429747 -1505.727298 -1387.329528
16113    gdb_16114                  C#CC12COCC1O2       4.82831    1.662020    1.445350   2.1801   64.23 -0.2600  0.0152  0.2752   855.4295  0.106494 -382.482377 -382.475524 -382.474580 -382.513283  25.965 -1425.040936 -1433.184120 -1440.888676 -1330.792849
16114    gdb_16115                  N#CC12CC1CCC2       4.22529    1.632730    1.431540   4.4897   72.62 -0.2754  0.0352  0.3106   909.2038  0.144996 -326.752831 -326.745962 -326.745018 -326.783690  26.926 -1718.815549 -1729.614979 -1739.098523 -1604.685468
16115    gdb_16116                  N#CC12CC1CCN2       3.99480    1.731060    1.477330   5.2403   69.01 -0.2450  0.0305  0.2755   878.0280  0.133120 -342.784442 -342.777526 -342.776582 -342.815517  26.553 -1590.047565 -1599.928322 -1608.818869 -1482.430399
16116    gdb_16117                  N#CC12CC1CCO2       4.32626    1.721890    1.501310   5.0868   65.60 -0.2544  0.0171  0.2715   854.5433  0.120375 -362.662378 -362.655673 -362.654728 -362.693191  25.599 -1525.722245 -1534.846853 -1543.143777 -1424.678236
16117    gdb_16118                  N#CC12CC1COC2       4.45876    1.665110    1.462810   3.3177   65.83 -0.2758  0.0237  0.2996   859.7683  0.120934 -362.669773 -362.663149 -362.662205 -362.700491  25.260 -1530.362674 -1539.538111 -1547.835662 -1429.259052
16118    gdb_16119                  N#CC12CC1OCC2       4.45893    1.656370    1.456270   3.7852   65.49 -0.2551  0.0284  0.2834   864.0104  0.120769 -362.665786 -362.659123 -362.658179 -362.696550  25.473 -1527.860796 -1537.011759 -1545.309311 -1426.786039
16119    gdb_16120                  N#CC12CC1OCO2       4.59984    1.745350    1.525060   3.9487   58.54 -0.2575  0.0044  0.2619   810.4483  0.096070 -398.577391 -398.570902 -398.569958 -398.608070  24.138 -1336.058905 -1343.541322 -1350.652882 -1248.045748
16120    gdb_16121                  N#CC12CCCC1N2       4.39761    1.639880    1.431090   5.3602   68.92 -0.2705  0.0230  0.2934   891.1909  0.133405 -342.791761 -342.785006 -342.784061 -342.822566  26.131 -1594.640304 -1604.622089 -1613.512009 -1486.853710
16121    gdb_16122                  N#CC12CCCC1O2       4.61605    1.646970    1.434910   4.4185   65.52 -0.2867  0.0049  0.2916   874.4891  0.120361 -362.674718 -362.668002 -362.667058 -362.705538  25.570 -1533.465706 -1542.583412 -1550.880963 -1432.426089
16122    gdb_16123                  N#CC12CN1CCC2       4.32379    1.685200    1.466810   5.0116   69.02 -0.2584  0.0193  0.2776   878.7751  0.132983 -342.784888 -342.778133 -342.777189 -342.815669  26.147 -1590.327434 -1600.309220 -1609.199767 -1482.525781
16123    gdb_16124                  N#CC12CNCC1N2       4.58860    1.664850    1.457020   5.3264   65.68 -0.2515  0.0205  0.2720   859.9931  0.122066 -358.829883 -358.823287 -358.822342 -358.860526  25.360 -1469.958030 -1479.150410 -1487.447334 -1368.447154
16124    gdb_16125                  N#CC12CNCC1O2       4.43593    1.686990    1.438930   3.7332   62.06 -0.2462 -0.0042  0.2420   854.2536  0.108858 -378.702999 -378.696177 -378.695233 -378.734344  25.014 -1402.608117 -1410.770126 -1418.474682 -1308.275316
16125    gdb_16126                  N#CC12COCC1N2       4.66932    1.670960    1.463260   3.9245   62.14 -0.2779  0.0110  0.2889   841.5247  0.109478 -378.708194 -378.701724 -378.700780 -378.738814  24.361 -1405.868026 -1414.250919 -1421.955474 -1311.080282
16126    gdb_16127                  N#CC12COCC1O2       4.81941    1.678240    1.458860   3.1701   58.90 -0.2823 -0.0084  0.2739   829.2325  0.096163 -398.585361 -398.578864 -398.577920 -398.616081  23.913 -1341.060152 -1348.537549 -1355.649108 -1253.072722
16127    gdb_16128                 O=CC12CC1C=CC2       3.93991    1.832790    1.487360   2.9503   70.76 -0.2419 -0.0179  0.2240   859.2580  0.131260 -346.617443 -346.610704 -346.609760 -346.648258  26.229 -1646.129299 -1656.121753 -1665.012300 -1538.709171
16128    gdb_16129                 O=CC12CC1N=CN2       4.18328    1.932150    1.551340   1.2084   64.35 -0.2390 -0.0336  0.2054   799.7333  0.108386 -378.728373 -378.721868 -378.720924 -378.758914  24.864 -1418.530530 -1426.891460 -1434.596016 -1323.693212
16129    gdb_16130                 O=CC12CC1N=CO2       4.30981    1.929740    1.567600   2.5445   59.59 -0.2569 -0.0352  0.2217   784.3273  0.095790 -398.598749 -398.592422 -398.591478 -398.629312  23.596 -1349.461242 -1357.045316 -1364.156875 -1261.375294
16130    gdb_16131                 O=CC12CC=CC1N2       4.07752    1.836500    1.496430   3.0701   66.76 -0.2431 -0.0278  0.2153   839.4951  0.119889 -362.657709 -362.651093 -362.650149 -362.688450  25.416 -1522.792406 -1531.972862 -1540.270414 -1421.703216
16131    gdb_16132                 O=CC12CC=CC1O2       4.91488    1.726930    1.474810   3.8240   63.26 -0.2544 -0.0414  0.2130   833.1603  0.106563 -382.531781 -382.525140 -382.524196 -382.562674  24.898 -1456.042391 -1464.318607 -1472.023162 -1361.786146
16132    gdb_16133                 O=CC12CN1C=NC2       4.18725    1.897370    1.531530   2.8614   62.21 -0.2591 -0.0412  0.2179   807.7716  0.107959 -378.708685 -378.702143 -378.701199 -378.739506  24.373 -1406.176133 -1414.513845 -1422.218401 -1311.514518
16133    gdb_16134                 O=CC12CC1CC=C2       3.99022    1.791880    1.464180   3.2924   71.05 -0.2378 -0.0157  0.2222   872.7297  0.131225 -346.616353 -346.609557 -346.608613 -346.647258  26.311 -1645.445315 -1655.402000 -1664.292547 -1538.081662
16134    gdb_16135                 O=CC12CC1NC=N2       4.71461    1.799590    1.538900   4.0687   63.02 -0.2317 -0.0229  0.2088   807.4525  0.107954 -378.725718 -378.719042 -378.718097 -378.756420  25.307 -1416.864494 -1425.118120 -1432.822048 -1322.128205
16135    gdb_16136                 O=CC12CC1OC=N2       4.85573    1.799430    1.548890   2.2270   58.40 -0.2535 -0.0343  0.2192   789.3759  0.095746 -398.601837 -398.595476 -398.594531 -398.632415  23.694 -1351.398990 -1358.961728 -1366.072660 -1263.322454
16136    gdb_16137                 O=CC12CN1CC=C2       4.16291    1.831560    1.496120   3.0572   67.07 -0.2331 -0.0274  0.2057   843.4486  0.119217 -362.649230 -362.642539 -362.641594 -362.680090  25.527 -1517.471757 -1526.605150 -1534.902074 -1416.457240
16137    gdb_16138                 O=CC12NC1CC=C2       4.14084    1.805050    1.469750   2.8429   68.07 -0.2477 -0.0305  0.2172   852.6567  0.119658 -362.654347 -362.647719 -362.646775 -362.685107  25.471 -1520.682720 -1529.855647 -1538.153198 -1419.605453
16138    gdb_16139                 O=CC12OC1CC=C2       4.27671    1.805980    1.472190   2.9290   63.38 -0.2592 -0.0405  0.2187   837.8161  0.106761 -382.536006 -382.529414 -382.528469 -382.566803  24.898 -1458.693616 -1467.000580 -1474.704508 -1364.377131
16139    gdb_16140                  O=CC12CC1CCC2       3.80059    1.698900    1.424990   3.1339   72.66 -0.2442 -0.0129  0.2313   921.8844  0.155307 -347.826938 -347.819796 -347.818851 -347.858189  27.771 -1777.246678 -1788.763350 -1798.839262 -1656.729182
16140    gdb_16141                  O=CC12CC1CCO2       3.91766    1.793830    1.491340   4.3245   66.02 -0.2431 -0.0176  0.2255   867.8653  0.130829 -383.737503 -383.730540 -383.729596 -383.768691  26.394 -1584.792177 -1594.643441 -1603.533989 -1477.350086
16141    gdb_16142                  O=CC12CC1COC2       3.98149    1.741700    1.456780   2.9263   65.70 -0.2507 -0.0238  0.2269   871.7900  0.131299 -383.743987 -383.737067 -383.736123 -383.775136  26.110 -1588.860946 -1598.739192 -1607.629740 -1481.394382
16142    gdb_16143                  O=CC12CC1OCC2       3.96660    1.730750    1.453700   2.4200   65.70 -0.2414 -0.0191  0.2223   874.9803  0.131056 -383.740716 -383.733757 -383.732813 -383.771903  26.342 -1586.808364 -1596.662138 -1605.552685 -1479.365645
16143    gdb_16144                  O=CC12CC1OCO2       4.12978    1.823790    1.516740   3.3866   59.01 -0.2480 -0.0263  0.2217   822.6601  0.106519 -419.653295 -419.646534 -419.645590 -419.684368  24.951 -1395.617667 -1403.817954 -1411.522510 -1301.218350
16144    gdb_16145                  O=CC12CCCC1N2       3.92907    1.704490    1.431660   3.3385   68.65 -0.2446 -0.0221  0.2225   902.2649  0.143890 -363.868097 -363.861070 -363.860126 -363.899298  26.969 -1654.470149 -1665.169805 -1674.653349 -1540.298652
16145    gdb_16146                  O=CC12CCCC1O2       4.11516    1.698740    1.430940   2.6652   65.35 -0.2563 -0.0351  0.2212   888.0358  0.130834 -383.751229 -383.744240 -383.743295 -383.782463  26.393 -1593.405366 -1603.240314 -1612.130234 -1485.992140
16146    gdb_16147                  O=CC12CN1CCC2       3.94029    1.740820    1.450790   3.0613   68.66 -0.2431 -0.0242  0.2189   893.1718  0.143368 -363.860605 -363.853539 -363.852595 -363.891868  27.034 -1649.768852 -1660.444035 -1669.927578 -1535.636260
16147    gdb_16148                  O=CC12COCC1N2       4.13824    1.744580    1.465090   2.3737   61.75 -0.2523 -0.0336  0.2188   851.9275  0.119980 -399.784951 -399.778179 -399.777235 -399.816016  25.219 -1465.962053 -1475.043991 -1483.341542 -1364.820152
16148    gdb_16149                  O=CC12COCC1O2       4.24657    1.744200    1.456770   2.3280   58.62 -0.2606 -0.0472  0.2134   841.5574  0.106713 -419.662628 -419.655849 -419.654904 -419.693777  24.723 -1401.474208 -1409.663200 -1417.367128 -1307.122582
16149    gdb_16150                  CCC12CC1C=CC2       4.14437    1.603320    1.363310   0.2393   79.34 -0.2226  0.0252  0.2477   986.9350  0.178133 -311.875063 -311.867424 -311.866480 -311.906731  30.207 -1943.778781 -1956.761315 -1968.023846 -1810.408018
16150    gdb_16151                  CCC12CC1N=CO2       4.44969    1.699620    1.449710   1.8284   67.52 -0.2416  0.0182  0.2598   903.2128  0.142995 -363.866052 -363.858839 -363.857895 -363.897508  27.508 -1653.186893 -1663.769832 -1673.253376 -1539.175411
16151    gdb_16152                  CCC12CC=CC1N2       4.32412    1.615920    1.377380   1.5094   75.51 -0.2245  0.0093  0.2337   963.3467  0.166914 -327.919014 -327.911503 -327.910559 -327.950642  29.351 -1822.754258 -1834.927932 -1845.597468 -1695.735768
16152    gdb_16153                  CCC12CC=CC1O2       4.47341    1.626450    1.389000   1.7662   71.69 -0.2418  0.0045  0.2464   945.3098  0.153846 -347.801189 -347.793713 -347.792769 -347.832854  28.836 -1761.088948 -1772.396033 -1782.472572 -1640.831241
16153    gdb_16154                  COC12CC1C=CC2       4.33924    1.712230    1.446190   1.0803   72.57 -0.2276  0.0206  0.2482   913.9211  0.154060 -347.787892 -347.780498 -347.779553 -347.819285  28.718 -1752.744961 -1764.103502 -1774.179414 -1632.316571
16154    gdb_16155                  OCC12CC1C=CC2       4.23242    1.629110    1.381390   1.3515   72.58 -0.2248  0.0243  0.2491   932.6105  0.154712 -347.795505 -347.788080 -347.787136 -347.827054  28.885 -1757.522187 -1768.861275 -1778.937814 -1637.191689
16155    gdb_16156                  OCC12CC1N=CO2       4.57296    1.703210    1.451420   0.6246   60.33 -0.2478  0.0103  0.2581   855.4633  0.119699 -399.786029 -399.779084 -399.778140 -399.817405  26.092 -1466.638508 -1475.611886 -1483.909438 -1365.691762
16156    gdb_16157                  OCC12CC=CC1N2       4.48926    1.623690    1.392120   2.0430   68.14 -0.2321  0.0031  0.2351   910.0705  0.143902 -363.841587 -363.834425 -363.833480 -363.873135  27.722 -1637.834886 -1648.449828 -1657.932744 -1523.881134
16157    gdb_16158                  OCC12CC=CC1O2       4.59119    1.642900    1.402900   1.6646   64.45 -0.2464 -0.0015  0.2449   892.4705  0.130769 -383.722602 -383.715469 -383.714524 -383.754116  27.261 -1575.441666 -1585.186253 -1594.076173 -1468.204143
16158    gdb_16159                  CCC12CC1CC=C2       4.15724    1.576980    1.353720   0.2037   79.89 -0.2228  0.0250  0.2479  1000.0106  0.178109 -311.875064 -311.867367 -311.866423 -311.906847  30.282 -1943.779409 -1956.725547 -1967.988078 -1810.480809
16159    gdb_16160                  CCC12CC1OC=N2       4.48790    1.663200    1.429330   1.3111   67.56 -0.2428  0.0171  0.2599   911.9846  0.142992 -363.864647 -363.857445 -363.856501 -363.896078  27.520 -1652.305243 -1662.895085 -1672.378628 -1538.278073
16160    gdb_16161                  CCC12NC1CC=C2       4.32694    1.597450    1.365610   1.5866   76.25 -0.2261  0.0195  0.2455   976.0536  0.166687 -327.915354 -327.907803 -327.906859 -327.946982  29.495 -1820.457575 -1832.606149 -1843.275685 -1693.439086
16161    gdb_16162                  CCC12OC1CC=C2       4.46666    1.616330    1.382180   1.7305   72.31 -0.2413  0.0063  0.2476   954.5836  0.153850 -347.801507 -347.794022 -347.793078 -347.833165  28.851 -1761.288496 -1772.589933 -1782.666473 -1641.026396
16162    gdb_16163                  COC12CC1CC=C2       4.35632    1.683300    1.435290   0.9798   72.97 -0.2275  0.0200  0.2474   926.0779  0.154019 -347.787418 -347.779971 -347.779027 -347.818904  28.771 -1752.447522 -1763.772804 -1773.849344 -1632.077490
16163    gdb_16164                  OCC12CC1CC=C2       4.22490    1.608290    1.373530   1.4445   72.97 -0.2246  0.0256  0.2503   943.8509  0.154704 -347.795515 -347.788043 -347.787098 -347.827141  28.947 -1757.528462 -1768.838057 -1778.913969 -1637.246282
16164    gdb_16165                  OCC12CC1OC=N2       4.53740    1.699360    1.444690   1.7862   60.30 -0.2482  0.0072  0.2554   856.8408  0.119918 -399.786076 -399.779220 -399.778276 -399.817338  25.913 -1466.668001 -1475.697228 -1483.994779 -1365.649719
16165    gdb_16166                  OCC12CN1CC=C2       4.28491    1.667180    1.415420   0.7793   69.24 -0.2182  0.0155  0.2337   909.2426  0.142885 -363.832406 -363.825054 -363.824110 -363.864013  28.086 -1632.073725 -1642.569441 -1652.052984 -1518.156997
16166    gdb_16167                  OCC12NC1CC=C2       4.50245    1.630640    1.405170   1.1867   68.79 -0.2268  0.0151  0.2420   911.1500  0.143292 -363.836511 -363.829053 -363.828109 -363.868302  28.283 -1634.649650 -1645.078849 -1654.562393 -1520.848383
16167    gdb_16168                  OCC12OC1CC=C2       4.55655    1.639580    1.397440   2.0023   64.98 -0.2477  0.0008  0.2485   900.1295  0.130773 -383.723073 -383.715947 -383.715002 -383.754535  27.261 -1575.737222 -1585.486202 -1594.376122 -1468.467069
16168    gdb_16169                   CCC12CC1CCC2       3.92334    1.513160    1.314220   0.1720   81.33 -0.2526  0.0865  0.3391  1051.9203  0.202259 -313.084595 -313.076585 -313.075641 -313.116644  31.691 -2074.919377 -2089.446210 -2101.894734 -1928.416733
16169    gdb_16170                   CCC12CC1CCO2       3.99789    1.619330    1.390400   1.2260   74.37 -0.2242  0.0862  0.3104   985.5699  0.177935 -349.003626 -348.995780 -348.994836 -349.035615  30.342 -1887.777368 -1900.629380 -1911.891911 -1754.352012
16170    gdb_16171                   CCC12CC1COC2       4.09574    1.543530    1.343510   1.6265   74.39 -0.2470  0.0866  0.3336  1000.7953  0.178216 -349.004036 -348.996226 -348.995282 -349.036041  30.053 -1888.034646 -1900.909249 -1912.171780 -1754.619330
16171    gdb_16172                   CCC12CC1OCC2       4.14612    1.521320    1.329130   1.4673   73.88 -0.2238  0.0859  0.3097  1007.1539  0.178104 -348.999415 -348.991593 -348.990649 -349.031413  30.234 -1885.134927 -1898.001999 -1909.264531 -1751.715219
16172    gdb_16173                   CCC12CC1OCO2       4.23031    1.628330    1.406420   1.0692   66.97 -0.2268  0.0881  0.3149   941.9112  0.153711 -384.920905 -384.913257 -384.912313 -384.952822  28.883 -1699.535963 -1710.734489 -1720.811028 -1579.180364
16173    gdb_16174                   CCC12CCCC1O2       4.21983    1.547140    1.345720   1.7336   74.09 -0.2509  0.0883  0.3392  1005.4285  0.177968 -349.016059 -349.008180 -349.007236 -349.048194  30.304 -1895.579187 -1908.410491 -1919.673023 -1762.245447
16174    gdb_16175                   CCC12COCC1N2       4.27331    1.559810    1.359910   1.2322   70.72 -0.2439  0.0857  0.3296   975.7258  0.167091 -365.048783 -365.041141 -365.040197 -365.080735  29.087 -1767.509620 -1779.600464 -1790.269999 -1640.438420
16175    gdb_16176                   CCC12COCC1O2       4.38581    1.574310    1.363940   2.3906   67.34 -0.2517  0.0826  0.3342   959.8619  0.153837 -384.929736 -384.922056 -384.921112 -384.961854  28.640 -1705.077495 -1716.255940 -1726.332480 -1584.848026
16176    gdb_16177                   COC12CC1CCC2       4.09241    1.611380    1.393610   0.9980   74.50 -0.2421  0.0899  0.3320   976.5852  0.178145 -348.998220 -348.990417 -348.989473 -349.030113  30.220 -1884.385054 -1897.264049 -1908.526580 -1750.899457
16177    gdb_16178                   COC12CC1COC2       4.28946    1.639460    1.422530   1.2631   67.59 -0.2490  0.0876  0.3366   927.7868  0.154152 -384.915483 -384.907896 -384.906952 -384.947288  28.573 -1696.133609 -1707.370413 -1717.446952 -1575.707729
16178    gdb_16179                   COC12CC1OCC2       4.33165    1.622530    1.409680   2.1408   67.12 -0.2272  0.0885  0.3157   932.5023  0.153931 -384.911696 -384.904092 -384.903148 -384.943476  28.793 -1693.757233 -1704.983369 -1715.059908 -1573.315665
16179    gdb_16180                   OCC12CC1CCC2       4.00257    1.536260    1.330890   1.3497   74.51 -0.2576  0.0766  0.3343   996.1628  0.178831 -349.005076 -348.997287 -348.996343 -349.036982  30.376 -1888.687256 -1901.575036 -1912.837567 -1755.209816
16180    gdb_16181                   OCC12CC1CCO2       4.04735    1.646170    1.402880   2.4528   67.00 -0.2355  0.0818  0.3172   931.3896  0.154856 -384.925027 -384.917515 -384.916570 -384.956817  28.806 -1702.122555 -1713.406422 -1723.482334 -1581.687263
16181    gdb_16182                   OCC12CC1COC2       4.17024    1.571250    1.362450   2.7009   67.65 -0.2479  0.0692  0.3171   944.6469  0.154784 -384.924252 -384.916674 -384.915730 -384.956095  28.725 -1701.636236 -1712.878687 -1722.955226 -1581.234201
16182    gdb_16183                   OCC12CC1OCC2       4.21350    1.534620    1.338380   1.0651   66.71 -0.2315  0.0754  0.3069   953.7608  0.154925 -384.921189 -384.913678 -384.912734 -384.952939  28.795 -1699.714176 -1710.998670 -1721.075209 -1579.253783
16183    gdb_16184                   OCC12CC1OCO2       4.30941    1.643530    1.413660   0.7714   59.77 -0.2365  0.0799  0.3164   890.5491  0.130549 -420.841553 -420.834215 -420.833271 -420.873322  27.389 -1513.408636 -1523.023956 -1531.914504 -1406.075104
16184    gdb_16185                   OCC12CCCC1N2       4.20707    1.541700    1.346170   2.3194   70.22 -0.2434  0.0704  0.3138   970.9224  0.167919 -365.052487 -365.044938 -365.043994 -365.084426  29.238 -1769.833914 -1781.983115 -1792.652651 -1642.754556
16185    gdb_16186                   OCC12CCCC1O2       4.31743    1.565720    1.362390   1.8939   66.76 -0.2575  0.0795  0.3370   949.8062  0.154832 -384.937642 -384.930112 -384.929168 -384.969563  28.756 -1710.038581 -1721.311153 -1731.387692 -1589.685492
16186    gdb_16187                   OCC12CN1CCC2       4.05057    1.575260    1.358080   1.8489   70.42 -0.2324  0.0728  0.3052   965.5393  0.167283 -365.043923 -365.036323 -365.035379 -365.075730  29.458 -1764.459927 -1776.577125 -1787.246661 -1637.297738
16187    gdb_16188                   OCC12COCC1N2       4.41102    1.570540    1.376280   1.5414   63.39 -0.2507  0.0780  0.3287   920.7379  0.144016 -400.970975 -400.963679 -400.962735 -401.002800  27.498 -1582.351167 -1592.881396 -1602.364939 -1468.315212
16188    gdb_16189                   OCC12COCC1O2       4.48151    1.591900    1.377540   2.1644   60.14 -0.2570  0.0688  0.3258   905.9613  0.130704 -420.850637 -420.843312 -420.842368 -420.882511  27.092 -1519.108928 -1528.732406 -1537.622953 -1411.841284
16189    gdb_16190                 C1CC12CC=CC2=O       3.19162    2.339490    1.523730   3.5198   71.42 -0.2370 -0.0418  0.1952   833.8410  0.131720 -346.633583 -346.626819 -346.625875 -346.664468  26.285 -1656.257295 -1666.234060 -1675.124608 -1548.881092
16190    gdb_16191                 O=C1C=CCC11CN1       3.26084    2.375880    1.539810   2.9631   68.06 -0.2457 -0.0529  0.1927   809.1605  0.120692 -362.674723 -362.668145 -362.667201 -362.705450  25.248 -1533.468844 -1542.673146 -1550.970697 -1432.370869
16191    gdb_16192                 O=C1C=CCC11CO1       3.25503    2.389390    1.530450   4.1059   64.14 -0.2409 -0.0581  0.1828   799.0463  0.107463 -382.548905 -382.542331 -382.541386 -382.579776  24.777 -1466.787855 -1475.106114 -1482.810042 -1372.517805
16192    gdb_16193               C1CC12C(=O)C=CN2       3.22896    2.445960    1.565560   4.6701   68.91 -0.2141 -0.0274  0.1867   801.2249  0.120260 -362.684684 -362.677986 -362.677042 -362.715319  26.142 -1539.719461 -1548.848462 -1557.146013 -1438.563755
16193    gdb_16194                 N=C1NC=NC11CC1       3.23614    2.491780    1.582150   2.9999   68.83 -0.2183 -0.0048  0.2135   795.6546  0.120991 -358.858158 -358.851409 -358.850464 -358.888873  26.129 -1487.700847 -1496.797218 -1505.094142 -1386.235152
16194    gdb_16195                 C1CC12C=CCC2=O       3.20832    2.304860    1.512020   2.5698   71.46 -0.2371 -0.0150  0.2221   840.6303  0.131037 -346.628339 -346.621455 -346.620511 -346.659326  26.765 -1652.966638 -1662.868102 -1671.758650 -1545.654441
16195    gdb_16196                 O=C1CC=CC11CN1       3.27874    2.338950    1.528620   2.1799   67.83 -0.2432 -0.0295  0.2137   815.7862  0.119988 -362.668241 -362.661556 -362.660612 -362.699047  25.697 -1529.401330 -1538.538489 -1546.836040 -1428.352929
16196    gdb_16197                 O=C1CC=CC11CO1       3.27876    2.351840    1.519700   3.3859   64.08 -0.2441 -0.0387  0.2054   805.3384  0.106930 -382.543501 -382.536853 -382.535909 -382.574417  25.120 -1463.396796 -1471.668620 -1479.373175 -1369.154985
16197    gdb_16198                 C1CC12C=CNC2=O       3.27831    2.406000    1.555910   3.0499   67.57 -0.2079 -0.0029  0.2051   804.1170  0.120341 -362.699741 -362.692968 -362.692023 -362.730465  26.325 -1549.167864 -1558.249802 -1566.546726 -1448.068006
16198    gdb_16199                 O=C1NC=CC11CN1       3.34881    2.444270    1.571320   2.8904   63.91 -0.2193 -0.0186  0.2007   779.9407  0.109249 -378.738752 -378.732183 -378.731239 -378.769302  25.252 -1425.043446 -1433.364215 -1441.068771 -1330.211776
16199    gdb_16200                 O=C1NC=CC11CO1       3.35007    2.450620    1.561280   3.9663   60.34 -0.2260 -0.0320  0.1940   770.2675  0.096059 -398.613231 -398.606678 -398.605734 -398.643855  24.764 -1358.548827 -1365.991084 -1373.102644 -1270.501157
16200    gdb_16201               C1CC12C(=O)NC=N2       3.27282    2.497730    1.592620   2.0785   63.72 -0.2407 -0.0170  0.2237   777.0071  0.109124 -378.762693 -378.756193 -378.755249 -378.793231  24.867 -1440.066639 -1448.430707 -1456.135262 -1345.227439
16201    gdb_16202               C1CC12C(=O)OC=N2       3.37116    2.481160    1.608730   2.0177   59.32 -0.2683 -0.0289  0.2394   759.7147  0.096680 -398.637780 -398.631548 -398.630604 -398.668162  23.520 -1373.953546 -1381.597233 -1388.708792 -1285.754018
16202    gdb_16203                  N=C1OCCC11CC1       3.08755    2.284710    1.515170   2.9915   69.45 -0.2500  0.0289  0.2789   856.2390  0.144272 -363.876223 -363.869219 -363.868275 -363.907443  27.057 -1659.569287 -1670.283376 -1679.766919 -1545.409712
16203    gdb_16204                  N=C1OCCC11CN1       3.16139    2.313110    1.527550   2.5689   65.94 -0.2464  0.0162  0.2626   831.8892  0.133262 -379.918918 -379.912103 -379.911159 -379.949956  26.039 -1537.756613 -1547.700120 -1556.590668 -1429.860205
16204    gdb_16205                  N=C1OCCC11CO1       3.14293    2.349600    1.532100   3.2400   62.35 -0.2593  0.0039  0.2631   817.9512  0.119987 -399.793754 -399.786954 -399.786010 -399.824903  25.550 -1471.486015 -1480.550382 -1488.847934 -1370.396825
16205    gdb_16206                  N=C1OCOC11CC1       3.15807    2.407180    1.567120   1.7547   62.63 -0.2523  0.0181  0.2704   807.6239  0.119777 -399.796346 -399.789551 -399.788606 -399.827394  25.699 -1473.112518 -1482.180023 -1490.476947 -1371.959950
16206    gdb_16207              C1CC(=O)C2(C1)CC2       3.00977    2.207840    1.474920   2.8413   72.16 -0.2351 -0.0119  0.2231   888.7878  0.155098 -347.835160 -347.827929 -347.826984 -347.866610  28.144 -1782.406057 -1793.866881 -1803.942793 -1662.013435
16207    gdb_16208                  O=C1CCCC11CN1       3.06517    2.240550    1.489880   2.4505   68.75 -0.2449 -0.0258  0.2192   863.8198  0.144037 -363.876682 -363.869635 -363.868691 -363.907945  27.122 -1659.857314 -1670.544420 -1680.027963 -1545.724722
16208    gdb_16209                  O=C1CCCC11CO1       3.07260    2.240310    1.477250   3.5891   64.69 -0.2389 -0.0329  0.2059   854.5549  0.130888 -383.751030 -383.744021 -383.743076 -383.782390  26.598 -1593.280492 -1603.102890 -1611.992810 -1485.946332
16209    gdb_16210                C1COC2(C1=O)CC2       3.05394    2.338070    1.527060   1.8670   65.72 -0.2377 -0.0225  0.2152   838.5443  0.130588 -383.751312 -383.744266 -383.743322 -383.782621  26.863 -1593.457449 -1603.256630 -1612.147177 -1486.091287
16210    gdb_16211                  O=C1CNCC11CN1       3.13853    2.244660    1.498210   0.9952   65.11 -0.2245 -0.0329  0.1915   841.6172  0.132854 -379.909517 -379.902518 -379.901574 -379.940870  26.435 -1531.857401 -1541.685447 -1550.575994 -1424.158658
16211    gdb_16212                  O=C1CNCC11CO1       3.10599    2.285260    1.501170   2.1669   61.02 -0.2247 -0.0414  0.1832   827.5486  0.119610 -399.784218 -399.777250 -399.776306 -399.815635  25.956 -1465.502089 -1474.461035 -1482.758586 -1364.581071
16212    gdb_16213                  C1CC12COCC2=O       3.10828    2.240260    1.493120   2.1211   65.29 -0.2418 -0.0236  0.2182   846.9471  0.130951 -383.748022 -383.740944 -383.740000 -383.779458  26.572 -1591.392944 -1601.172045 -1610.062592 -1484.106476
16213    gdb_16214                  O=C1COCC11CN1       3.17380    2.270230    1.507620   0.8797   62.00 -0.2489 -0.0378  0.2111   822.3618  0.119944 -399.788222 -399.781365 -399.780421 -399.819385  25.524 -1468.014635 -1477.043234 -1485.340786 -1366.934230
16214    gdb_16215                  O=C1COCC11CO1       3.17436    2.276620    1.496750   2.1027   57.91 -0.2455 -0.0456  0.1999   812.4807  0.106708 -419.661676 -419.654827 -419.653882 -419.692987  25.056 -1400.876819 -1409.021886 -1416.725814 -1306.626850
16215    gdb_16216                  C1CC12CCNC2=O       3.07176    2.274780    1.498680   3.6523   68.82 -0.2386  0.0336  0.2722   860.2162  0.144627 -363.903291 -363.896167 -363.895223 -363.934626  27.346 -1676.554701 -1687.193488 -1696.677032 -1562.467290
16216    gdb_16217                  O=C1NCCC11CN1       3.14043    2.303930    1.511120   3.5717   65.36 -0.2465  0.0220  0.2686   836.0514  0.133621 -379.945866 -379.938920 -379.937975 -379.977047  26.342 -1554.666725 -1564.528029 -1573.417949 -1446.860051
16217    gdb_16218                  O=C1NCCC11CO1       3.11538    2.338020    1.509940   4.2156   61.63 -0.2407  0.0107  0.2514   823.6555  0.120352 -399.820583 -399.813638 -399.812694 -399.851928  25.865 -1488.321454 -1497.294832 -1505.592384 -1387.355256
16218    gdb_16219                  C1CC12CCOC2=O       3.13672    2.288790    1.521680   4.3145   64.53 -0.2638  0.0137  0.2775   838.4295  0.132170 -383.779169 -383.772277 -383.771333 -383.810399  26.060 -1610.937967 -1620.833784 -1629.724332 -1503.522232
16219    gdb_16220                  O=C1OCCC11CN1       3.20321    2.320820    1.535670   3.4150   61.17 -0.2639  0.0000  0.2640   814.0591  0.121159 -399.820508 -399.813826 -399.812882 -399.851511  25.023 -1488.274390 -1497.412804 -1505.710356 -1387.093584
16220    gdb_16221                  O=C1OCCC11CO1       3.18898    2.349880    1.534080   4.4088   57.44 -0.2637 -0.0124  0.2513   801.7501  0.107852 -419.694568 -419.687870 -419.686926 -419.725761  24.585 -1421.516845 -1429.756666 -1437.461222 -1327.192830
16221    gdb_16222                C1CC12C(=O)OCO2       3.20011    2.411710    1.573470   2.9075   58.00 -0.2602  0.0007  0.2609   790.2252  0.107595 -419.697978 -419.691287 -419.690343 -419.729036  24.738 -1423.656651 -1431.900864 -1439.605420 -1329.247922
16222    gdb_16223                  CC1=CCCC12CC2       2.74448    2.251570    1.418610   0.1584   81.59 -0.2119  0.0346  0.2465   948.2671  0.177857 -311.879772 -311.871912 -311.870968 -311.911706  30.702 -1946.733721 -1959.577575 -1970.840107 -1813.529875
16223    gdb_16224                  CC1=CCCC11CN1       2.78875    2.283300    1.427670   1.6130   78.24 -0.2183  0.0234  0.2417   925.1254  0.166691 -327.922740 -327.915007 -327.914062 -327.954684  29.770 -1825.092356 -1837.126724 -1847.795632 -1698.272160
16224    gdb_16225                  CC1=CCCC11CO1       2.86024    2.285980    1.426750   1.7343   74.26 -0.2312  0.0189  0.2501   908.7061  0.153804 -347.807429 -347.799697 -347.798753 -347.839715  29.088 -1765.004604 -1776.151047 -1786.227586 -1645.136580
16225    gdb_16226                  CC1=CCOC12CC2       2.79058    2.397710    1.464930   1.6048   75.24 -0.2059  0.0237  0.2296   896.7257  0.153240 -347.799717 -347.791996 -347.791052 -347.831665  29.441 -1760.165255 -1771.318600 -1781.395140 -1640.085133
16226    gdb_16227                  CC1C=CCC11CC1       2.87980    2.143330    1.514930   0.0681   79.57 -0.2342  0.0291  0.2632   922.1917  0.177940 -311.871633 -311.863965 -311.863021 -311.903401  30.372 -1941.626425 -1954.590761 -1965.853293 -1808.318413
16227    gdb_16228                  CC1C=CCC11CO1       2.93189    2.198780    1.523400   1.7704   72.33 -0.2447  0.0220  0.2666   884.0403  0.153838 -347.798231 -347.790769 -347.789825 -347.829913  28.825 -1759.232777 -1770.548646 -1780.625186 -1638.985737
16228    gdb_16229                  CC1N=COC11CC1       3.07690    2.283220    1.559770   1.6245   68.27 -0.2352  0.0235  0.2587   850.4520  0.142796 -363.865667 -363.858406 -363.857461 -363.897399  27.759 -1652.945302 -1663.498121 -1672.981037 -1539.107012
16229    gdb_16230                  OC1C=CCC11CC1       2.92057    2.240730    1.493750   1.6713   72.59 -0.2479  0.0145  0.2624   881.2233  0.154767 -347.799129 -347.791769 -347.790825 -347.831030  28.931 -1759.796280 -1771.176155 -1781.252695 -1639.686665
16230    gdb_16231                  OC1C=CCC11CN1       2.93610    2.296520    1.494780   1.6304   68.96 -0.2374  0.0078  0.2452   858.7239  0.143675 -363.840604 -363.833445 -363.832501 -363.872168  27.959 -1637.218044 -1647.834869 -1657.318412 -1523.274332
16231    gdb_16232                  OC1C=CCC11CO1       2.97904    2.279340    1.501970   2.7368   65.30 -0.2452  0.0045  0.2498   844.4634  0.130584 -383.722744 -383.715577 -383.714632 -383.754567  27.433 -1575.530772 -1585.254024 -1594.143944 -1468.487149
16232    gdb_16233                  CC1CC=CC11CC1       2.81698    2.237510    1.444920   0.1854   80.77 -0.2180  0.0294  0.2475   933.1967  0.178132 -311.873653 -311.866038 -311.865094 -311.905279  30.395 -1942.893993 -1955.891587 -1967.154119 -1809.496875
16233    gdb_16234                  CC1CC=CC11CN1       2.84951    2.269960    1.452410   1.7576   76.82 -0.2240  0.0223  0.2462   910.1530  0.166984 -327.915443 -327.908018 -327.907074 -327.946842  29.429 -1820.513423 -1832.741063 -1843.410599 -1693.351234
16234    gdb_16235                  CC1CC=CC11CO1       2.88195    2.278840    1.453310   1.9040   73.21 -0.2392  0.0117  0.2509   895.2882  0.154223 -347.800165 -347.792806 -347.791861 -347.831681  28.693 -1760.446379 -1771.826882 -1781.902794 -1640.095173
16235    gdb_16236                  CC1OC=NC11CC1       3.10821    2.258760    1.553870   1.6343   68.85 -0.2282  0.0238  0.2520   851.3432  0.142952 -363.869661 -363.862421 -363.861477 -363.901366  27.716 -1655.451573 -1666.017570 -1675.501113 -1541.596340
16236    gdb_16237                  OC1CC=CC11CC1       3.04296    2.130180    1.543890   1.3580   73.88 -0.2276  0.0216  0.2492   876.8835  0.154645 -347.800501 -347.793100 -347.792155 -347.832079  29.147 -1760.657222 -1772.011370 -1782.087282 -1640.344922
16237    gdb_16238                  OC1CC=CC11CN1       2.94073    2.303530    1.482000   1.8604   69.88 -0.2296  0.0133  0.2429   861.5669  0.143627 -363.841288 -363.834113 -363.833169 -363.872567  28.120 -1637.647260 -1648.254045 -1657.737588 -1523.524709
16238    gdb_16239                  OC1CC=CC11CO1       3.00271    2.308510    1.487170   2.2033   66.56 -0.2408  0.0084  0.2492   846.1698  0.130481 -383.723411 -383.716180 -383.715236 -383.754959  27.617 -1575.949320 -1585.632412 -1594.522959 -1468.733133
16239    gdb_16240                   CC1CCCC11CC1       2.65788    2.135740    1.390660   0.2365   81.24 -0.2573  0.0863  0.3436   989.3796  0.201922 -313.079085 -313.071080 -313.070136 -313.111684  31.859 -2071.461802 -2085.991773 -2098.440297 -1925.304289
16240    gdb_16241                   CC1CCCC11CO1       2.70894    2.179760    1.401630   1.7733   74.00 -0.2520  0.0774  0.3293   950.4471  0.177906 -349.006351 -348.998570 -348.997625 -349.038710  30.281 -1889.487330 -1902.380130 -1913.642034 -1756.294152
16241    gdb_16242                   CC1CCOC11CC1       2.69542    2.293730    1.453370   1.6066   74.60 -0.2199  0.0864  0.3063   931.0856  0.177563 -349.000983 -348.993044 -348.992100 -349.033666  30.589 -1886.118862 -1898.912515 -1910.175047 -1753.128997
16242    gdb_16243                   CC1COCC11CC1       2.95896    1.999010    1.558270   1.5364   74.06 -0.2410  0.0866  0.3276   917.3878  0.177990 -348.997352 -348.989446 -348.988502 -349.029647  30.245 -1883.840376 -1896.654738 -1907.917269 -1750.607038
16243    gdb_16244                   CC1COCC11CN1       3.00729    2.021470    1.553000   2.2728   70.42 -0.2443  0.0714  0.3158   897.0939  0.166721 -365.039049 -365.031308 -365.030364 -365.071339  29.359 -1761.401448 -1773.430168 -1784.099703 -1634.542346
16244    gdb_16245                   CC1COCC11CO1       3.03181    2.043240    1.554320   1.6502   66.76 -0.2534  0.0807  0.3341   880.5212  0.153862 -384.922828 -384.915175 -384.914231 -384.954980  28.701 -1700.742663 -1711.938051 -1722.014590 -1580.534529
16245    gdb_16246                   CC1OCCC11CC1       2.78558    2.218540    1.472200   1.4537   74.49 -0.2369  0.0873  0.3242   924.5642  0.177879 -349.001486 -348.993615 -348.992670 -349.033743  30.368 -1886.434499 -1899.270823 -1910.532727 -1753.177315
16246    gdb_16247                   CC1OCCC11CN1       2.85049    2.165850    1.479150   1.0519   71.00 -0.2432  0.0741  0.3173   908.7699  0.166701 -365.043934 -365.036253 -365.035308 -365.076492  29.374 -1764.466829 -1776.533200 -1787.202108 -1637.775900
16247    gdb_16248                   CC1OCCC11CO1       3.04070    2.062610    1.515740   2.2729   66.66 -0.2472  0.0749  0.3221   887.8053  0.153815 -384.925377 -384.917723 -384.916778 -384.958083  28.779 -1702.342183 -1713.536944 -1723.612856 -1582.481689
16248    gdb_16249                   CC1OCOC11CC1       2.87181    2.321080    1.528670   1.2875   67.35 -0.2462  0.0869  0.3331   873.0523  0.153721 -384.926645 -384.919004 -384.918059 -384.958736  28.904 -1703.137865 -1714.340783 -1724.416695 -1582.891453
16249    gdb_16250                   OC1CCCC11CC1       2.77765    2.192810    1.442350   1.4957   74.30 -0.2513  0.0717  0.3230   929.7545  0.178341 -349.004540 -348.996557 -348.995613 -349.037436  30.781 -1888.350911 -1901.116954 -1912.379486 -1755.494706
16250    gdb_16251                   OC1CCCC11CN1       2.83466    2.144540    1.478720   1.5510   70.43 -0.2355  0.0639  0.2994   904.9348  0.167494 -365.046519 -365.038946 -365.038002 -365.078876  29.575 -1766.088940 -1778.223082 -1788.892617 -1639.271881
16251    gdb_16252                   OC1CCCC11CO1       3.05153    2.034660    1.550650   1.9234   67.03 -0.2546  0.0635  0.3181   878.8731  0.154381 -384.930178 -384.922641 -384.921697 -384.962191  29.018 -1705.354854 -1716.623033 -1726.699573 -1585.059496
16252    gdb_16253                   OC1CCOC11CC1       3.03231    2.141390    1.577320   2.4012   67.98 -0.2250  0.0681  0.2930   867.9348  0.154185 -384.924950 -384.917415 -384.916471 -384.957032  29.170 -1702.074237 -1713.343671 -1723.420211 -1581.822177
16253    gdb_16254                   OC1COCC11CC1       3.03236    2.071210    1.542190   1.2874   67.13 -0.2464  0.0812  0.3276   876.2324  0.154783 -384.923933 -384.916471 -384.915526 -384.955870  28.774 -1701.436060 -1712.751303 -1722.827215 -1581.093012
16254    gdb_16255                   OC1COCC11CN1       3.09916    2.067110    1.560140   0.6157   63.48 -0.2406  0.0729  0.3134   853.2251  0.143487 -400.964417 -400.957077 -400.956133 -400.996387  27.905 -1578.235963 -1588.738581 -1598.222125 -1464.290996
16255    gdb_16256                   OC1COCC11CO1       2.89942    2.249410    1.458670   1.8317   60.01 -0.2446  0.0507  0.2952   854.6170  0.130328 -420.844507 -420.837096 -420.836152 -420.876477  27.553 -1515.262298 -1524.831810 -1533.722357 -1408.054895
16256    gdb_16257                 N=C1OC2CC12C#C       3.48073    1.992700    1.437820   2.5801   66.84 -0.2527  0.0065  0.2593   840.8391  0.094436 -361.394412 -361.387551 -361.386607 -361.425338  26.265 -1357.913788 -1365.163400 -1372.274959 -1270.311649
16257    gdb_16258                 N=C1OC2CC12C#N       3.48452    2.014040    1.449940   4.5081   61.43 -0.2908 -0.0147  0.2762   815.8686  0.084188 -377.498350 -377.491866 -377.490922 -377.529092  24.109 -1274.531647 -1281.128649 -1287.647213 -1193.191421
16258    gdb_16259                 O=C1CC2CC12C#C       3.29243    1.992550    1.423310   3.2638   70.57 -0.2435 -0.0168  0.2267   863.9622  0.105830 -345.362057 -345.354920 -345.353976 -345.393316  27.206 -1486.214906 -1494.180505 -1501.885061 -1392.444354
16259    gdb_16260                 O=C1CC2CC12C#N       3.29349    2.009460    1.434230   5.4315   64.72 -0.2691 -0.0371  0.2320   839.7811  0.095697 -361.466848 -361.460106 -361.459162 -361.497909  24.982 -1403.368030 -1410.692315 -1417.803875 -1315.850605
16260    gdb_16261                 O=C1CC2NC12C#C       3.39623    1.985870    1.421120   3.5828   67.24 -0.2412 -0.0265  0.2147   847.7916  0.094155 -361.395395 -361.388362 -361.387418 -361.426603  26.514 -1358.530630 -1365.672310 -1372.783869 -1271.105448
16261    gdb_16262                 O=C1CC2NC12C#N       3.40244    1.998500    1.431870   4.7917   61.53 -0.2683 -0.0476  0.2207   824.1100  0.083885 -377.497827 -377.491175 -377.490231 -377.528842  24.362 -1274.203460 -1280.695041 -1287.213604 -1193.034544
16262    gdb_16263                 O=C1CC2OC12C#C       3.47931    1.982970    1.424660   2.7578   63.18 -0.2513 -0.0390  0.2123   833.3833  0.081308 -381.274280 -381.267352 -381.266408 -381.305451  25.738 -1294.800816 -1301.119831 -1307.638395 -1214.089980
16263    gdb_16264                 O=C1CC2OC12C#N       3.48946    1.993860    1.433300   4.7268   57.57 -0.2774 -0.0612  0.2162   810.4642  0.070974 -397.374808 -397.368245 -397.367301 -397.405788  23.660 -1209.278869 -1214.937745 -1220.863313 -1134.825554
16264    gdb_16265                 O=C1CN2CC12C#C       3.33752    2.044100    1.445210   2.0993   67.11 -0.2481 -0.0306  0.2175   838.6343  0.094109 -361.395130 -361.388182 -361.387238 -361.426219  26.207 -1358.364340 -1365.559358 -1372.670917 -1270.864485
16265    gdb_16266                 O=C1CN2CC12C#N       3.33819    2.059920    1.456390   4.7836   61.32 -0.2762 -0.0519  0.2243   815.2138  0.083814 -377.497089 -377.490513 -377.489568 -377.527986  24.100 -1273.740359 -1280.279630 -1286.797566 -1192.497396
16266    gdb_16267                 O=C1NC2CC12C#C       3.43089    1.963210    1.447510   3.7536   66.50 -0.2466 -0.0008  0.2457   841.3095  0.094933 -361.419039 -361.412152 -361.411208 -361.449980  26.321 -1373.367452 -1380.600749 -1387.712308 -1285.774726
16267    gdb_16268                 O=C1OC2CC12C#C       3.51835    1.989720    1.439950   3.9786   61.80 -0.2625 -0.0109  0.2516   824.3648  0.082467 -381.297960 -381.291255 -381.290310 -381.328832  25.203 -1309.660229 -1316.119179 -1322.637115 -1228.761768
16268    gdb_16269                 O=C1OC2CC12C#N       3.52729    2.006350    1.450540   4.5535   56.47 -0.3050 -0.0328  0.2722   800.2139  0.072222 -397.400538 -397.394210 -397.393266 -397.431224  23.047 -1225.424676 -1231.231016 -1237.156584 -1150.786873
16269    gdb_16270                 N=C1OC2CC12C=O       3.83595    1.854540    1.407050   2.1106   61.06 -0.2642 -0.0449  0.2194   840.5622  0.094672 -398.575713 -398.568884 -398.567940 -398.606913  24.987 -1335.005945 -1342.275009 -1349.386568 -1247.319720
16270    gdb_16271                 O=CC12CC1CC2=O       3.54952    1.874820    1.393220   2.9174   64.09 -0.2478 -0.0423  0.2055   862.2983  0.106128 -382.541961 -382.534863 -382.533919 -382.573513  25.885 -1462.430432 -1470.419877 -1478.124432 -1368.587716
16271    gdb_16272                 O=CC12CC1NC2=O       3.09164    2.142590    1.481800   5.8702   60.44 -0.2558 -0.0361  0.2197   820.5700  0.095027 -398.595472 -398.588599 -398.587655 -398.626813  25.048 -1347.404895 -1354.646349 -1361.757908 -1259.807149
16272    gdb_16273                 O=CC12CC1OC2=O       3.19390    2.166920    1.470190   5.3998   56.25 -0.2693 -0.0463  0.2231   803.7733  0.082551 -418.474370 -418.467684 -418.466740 -418.505602  23.954 -1283.683239 -1290.153484 -1296.672047 -1202.754658
16273    gdb_16274                 O=CC12CN1CC2=O       3.13766    2.155340    1.454420   4.2454   60.82 -0.2559 -0.0459  0.2100   824.9705  0.094142 -398.571330 -398.564380 -398.563436 -398.602816  25.034 -1332.255573 -1339.448708 -1346.560268 -1244.748815
16274    gdb_16275                 O=CC12NC1CC2=O       3.76216    1.865270    1.394850   2.7217   60.97 -0.2555 -0.0551  0.2004   843.4590  0.094596 -398.575898 -398.568983 -398.568039 -398.607218  25.074 -1335.122034 -1342.337132 -1349.448692 -1247.511110
16275    gdb_16276                 O=CC12OC1CC2=O       3.16857    2.117220    1.451240   4.2922   56.90 -0.2563 -0.0570  0.1993   816.4508  0.081350 -418.450222 -418.443299 -418.442355 -418.481757  24.579 -1268.530151 -1274.851677 -1281.370240 -1187.791706
16276    gdb_16277                  CC1CC2CC12C#C       3.15454    1.779280    1.424090   0.7720   79.51 -0.2293  0.0404  0.2697   951.5371  0.152970 -310.614474 -310.606562 -310.605618 -310.646240  30.883 -1780.599458 -1791.633576 -1801.710116 -1660.661153
16277    gdb_16278                  CC1CC2CC12C#N       3.16263    1.792460    1.434420   4.3167   73.60 -0.2681  0.0194  0.2875   926.2679  0.142985 -326.722509 -326.715004 -326.714060 -326.754085  28.578 -1699.788222 -1710.188556 -1719.672099 -1586.108064
16278    gdb_16279                  CC1CC2NC12C#C       3.29842    1.784930    1.437760   1.2652   76.40 -0.2221  0.0312  0.2533   928.0812  0.141524 -326.653886 -326.646113 -326.645169 -326.685567  30.061 -1656.726671 -1666.958833 -1676.442377 -1543.112402
16279    gdb_16280                  CC1CC2NC12C#N       3.30512    1.797240    1.447750   3.4272   70.64 -0.2520  0.0094  0.2614   903.4719  0.131345 -342.759586 -342.752196 -342.751252 -342.791088  27.871 -1574.450201 -1584.033519 -1592.924066 -1467.100982
16280    gdb_16281                  CC1CC2OC12C#C       3.36640    1.805140    1.447140   1.8458   72.19 -0.2433  0.0198  0.2631   909.2379  0.128629 -346.535666 -346.527996 -346.527052 -346.567314  29.297 -1594.813496 -1604.221738 -1613.112286 -1487.916083
16281    gdb_16282                  CC1CC2OC12C#N       3.37012    1.818270    1.455620   4.2529   66.54 -0.2778 -0.0034  0.2743   885.3561  0.118338 -362.639670 -362.632355 -362.631411 -362.671156  27.209 -1511.472771 -1520.214599 -1528.512150 -1410.851075
16282    gdb_16283                  CC1CN2CC12C#C       3.20356    1.821420    1.436720   1.7911   75.68 -0.2322  0.0194  0.2515   927.8233  0.141368 -326.649692 -326.641928 -326.640984 -326.681381  29.889 -1654.094899 -1664.332708 -1673.816252 -1540.485649
16283    gdb_16284                  CC1CN2CC12C#N       3.21098    1.834820    1.447360   4.6341   69.81 -0.2603 -0.0026  0.2577   903.1561  0.131194 -342.755173 -342.747792 -342.746848 -342.786668  27.725 -1571.681004 -1581.269969 -1590.160517 -1464.327392
16284    gdb_16285                  CC1NC2CC12C#N       3.26012    1.800080    1.432850   3.5118   70.43 -0.2367  0.0157  0.2524   905.8003  0.131311 -342.757392 -342.749963 -342.749019 -342.788930  28.093 -1573.073447 -1582.632291 -1591.522839 -1465.746817
16285    gdb_16286                  CC1OC2CC12C#C       3.39550    1.769410    1.430670   0.9156   72.12 -0.2321  0.0321  0.2642   912.9913  0.128661 -346.532200 -346.524522 -346.523578 -346.563818  29.442 -1592.638550 -1602.041772 -1610.932320 -1485.722311
16286    gdb_16287                  CC1OC2CC12C#N       3.40648    1.781930    1.440620   2.9892   66.53 -0.2620  0.0094  0.2714   887.9157  0.118547 -362.638649 -362.631370 -362.630426 -362.670070  27.202 -1510.832084 -1519.596502 -1527.894054 -1410.169600
16287    gdb_16288                  CN1CC2CC12C#N       3.27339    1.889990    1.495930   4.5870   70.54 -0.2326  0.0073  0.2399   882.4530  0.130772 -342.749994 -342.742567 -342.741623 -342.781505  27.840 -1568.431135 -1577.991235 -1586.881782 -1461.087563
16288    gdb_16289                  NC1CC2NC12C#N       3.41133    1.784990    1.454890   2.6193   67.56 -0.2429  0.0072  0.2501   879.0127  0.120845 -358.806062 -358.798915 -358.797971 -358.837327  27.207 -1455.010138 -1463.856760 -1472.154312 -1353.889573
16289    gdb_16290                  NC1CC2OC12C#N       3.47470    1.805880    1.460760   3.2071   63.53 -0.2517 -0.0061  0.2456   861.9511  0.107799 -378.685248 -378.678159 -378.677215 -378.716518  26.574 -1391.469205 -1399.463669 -1407.168225 -1297.089341
16290    gdb_16291                  NC1CN2CC12C#N       3.27492    1.833050    1.444660   4.0474   66.76 -0.2592 -0.0050  0.2542   880.9568  0.120373 -358.800562 -358.793326 -358.792382 -358.831930  27.292 -1451.558839 -1460.349612 -1468.647164 -1350.502907
16291    gdb_16292                  OC1CC2CC12C#C       3.31133    1.785890    1.454610   1.8053   72.61 -0.2321  0.0397  0.2718   902.3976  0.129312 -346.539402 -346.531694 -346.530750 -346.571064  29.687 -1597.157870 -1606.542267 -1615.432814 -1490.269242
16292    gdb_16293                  OC1CC2CC12C#N       3.31627    1.802800    1.467520   4.8828   66.81 -0.2716  0.0183  0.2900   876.3107  0.119282 -362.647091 -362.639782 -362.638838 -362.678569  27.403 -1516.129515 -1524.875108 -1533.172659 -1415.502799
16293    gdb_16294                  OC1CC2NC12C#C       3.49192    1.776380    1.470640   2.4110   69.21 -0.2338  0.0248  0.2586   878.6816  0.118468 -362.581516 -362.574223 -362.573279 -362.612806  28.332 -1474.980612 -1483.736245 -1492.033797 -1374.235925
16294    gdb_16295                  OC1CC2NC12C#N       3.49251    1.789840    1.478460   3.8785   63.58 -0.2638  0.0025  0.2663   854.7453  0.108228 -378.686112 -378.679189 -378.678245 -378.717242  26.173 -1392.011372 -1400.110003 -1407.814559 -1297.543657
16295    gdb_16296                  OC1CC2OC12C#C       3.54684    1.799570    1.473920   1.8765   65.15 -0.2501  0.0117  0.2618   862.3504  0.105461 -382.461223 -382.453990 -382.453046 -382.492527  27.675 -1411.766611 -1419.671342 -1427.375897 -1317.768272
16296    gdb_16297                  OC1CC2OC12C#N       3.54316    1.814110    1.479520   4.1974   59.62 -0.2793 -0.0118  0.2675   839.2614  0.095160 -398.564045 -398.557165 -398.556220 -398.595191  25.588 -1327.684170 -1334.921231 -1342.032163 -1239.964059
16297    gdb_16298                  OC1CN2CC12C#C       3.40378    1.803330    1.456930   1.7580   68.91 -0.2391  0.0132  0.2524   881.4654  0.117776 -362.575224 -362.567726 -362.566782 -362.606731  28.618 -1471.032326 -1479.659319 -1487.956871 -1370.423808
16298    gdb_16299                  OC1CN2CC12C#N       3.41390    1.816150    1.467760   3.5115   63.20 -0.2683 -0.0083  0.2600   856.7626  0.107637 -378.680276 -378.673185 -378.672241 -378.711564  26.406 -1388.349230 -1396.342439 -1404.046995 -1293.980661
16299    gdb_16300                  CC1CC2CC12C=O       3.47365    1.661190    1.390070   3.0167   73.49 -0.2431 -0.0233  0.2198   954.9602  0.153125 -347.794787 -347.786921 -347.785977 -347.826827  29.538 -1757.071636 -1768.133992 -1778.210531 -1637.049244
16300    gdb_16301                  CC1CC2NC12C=O       3.64478    1.682840    1.415250   2.6242   70.59 -0.2389 -0.0345  0.2045   927.1478  0.141943 -363.835307 -363.827680 -363.826736 -363.867053  28.587 -1633.894129 -1644.217280 -1653.700823 -1520.064624
16301    gdb_16302                  CC1CC2OC12C=O       3.63025    1.699800    1.414860   3.8559   66.38 -0.2562 -0.0415  0.2146   914.8716  0.128582 -383.711134 -383.703447 -383.702503 -383.743204  28.100 -1568.245392 -1577.642340 -1586.532887 -1461.356764
16302    gdb_16303                  CC1CN2CC12C=O       3.54505    1.698110    1.402730   3.8306   69.53 -0.2439 -0.0403  0.2035   931.7016  0.141422 -363.827027 -363.819278 -363.818334 -363.859045  28.652 -1628.698354 -1638.944949 -1648.428492 -1515.039532
16303    gdb_16304                  CC1OC2CC12C=O       3.75279    1.650150    1.398120   1.9512   66.53 -0.2495 -0.0312  0.2183   916.4205  0.128866 -383.712270 -383.704682 -383.703738 -383.744059  28.087 -1568.958243 -1578.417313 -1587.307861 -1461.893285
16304    gdb_16305                  CN1CC2CC12C=O       3.55638    1.753220    1.451700   3.0083   70.34 -0.2240 -0.0281  0.1959   909.5864  0.141297 -363.825514 -363.817823 -363.816878 -363.857319  28.651 -1627.748933 -1638.031923 -1647.514839 -1513.956451
16305    gdb_16306                  OC1CC2CC12C=O       3.59341    1.687290    1.418260   3.8760   66.69 -0.2444 -0.0240  0.2204   902.7419  0.129576 -383.720164 -383.712562 -383.711618 -383.752025  28.262 -1573.911799 -1583.362084 -1592.252632 -1466.892021
16306    gdb_16307                  OC1CC2NC12C=O       3.78485    1.696590    1.443320   2.1174   63.09 -0.2522 -0.0424  0.2098   875.6714  0.118815 -399.762219 -399.755009 -399.754065 -399.793685  26.938 -1451.697518 -1460.504607 -1468.802159 -1350.807249
16307    gdb_16308                  OC1CC2OC12C=O       3.16457    1.901500    1.509940   3.2659   59.16 -0.2594 -0.0460  0.2134   846.2603  0.105497 -419.640116 -419.632874 -419.631930 -419.671788  26.537 -1387.347725 -1395.246181 -1402.950737 -1293.324287
16308    gdb_16309                  OC1CN2CC12C=O       3.75104    1.688420    1.418620   3.1741   62.78 -0.2492 -0.0451  0.2041   884.0651  0.117760 -399.751485 -399.743960 -399.743016 -399.783378  27.421 -1444.961837 -1453.571260 -1461.868812 -1344.339514
16309    gdb_16310                  CCC12CC1CC2=O       3.07026    1.925760    1.376290   3.0279   72.64 -0.2365 -0.0053  0.2311   948.2921  0.153350 -347.805564 -347.797654 -347.796710 -347.837966  29.657 -1763.834300 -1774.869046 -1784.945585 -1644.039067
16310    gdb_16311                  CCC12CC1NC2=O       3.09796    1.944690    1.404120   3.4648   68.68 -0.2416  0.0110  0.2526   921.6981  0.142392 -363.863053 -363.855357 -363.854413 -363.895187  28.818 -1651.304994 -1661.584846 -1671.068390 -1537.718962
16311    gdb_16312                  CCC12CC1OC2=N       3.15171    1.941290    1.391840   2.4851   69.45 -0.2581  0.0216  0.2796   924.4461  0.141984 -363.839841 -363.832191 -363.831247 -363.871906  28.767 -1636.739255 -1647.047973 -1656.531516 -1523.109925
16312    gdb_16313                  CCC12CC1OC2=O       3.17674    1.943190    1.397740   4.1203   64.31 -0.2726  0.0033  0.2759   907.1694  0.129941 -383.743294 -383.735772 -383.734828 -383.775377  27.750 -1588.426082 -1597.926568 -1606.817116 -1481.545611
16313    gdb_16314                  CCC12CN1CC2=O       3.10062    1.964060    1.392660   2.0267   69.18 -0.2430 -0.0202  0.2228   924.5780  0.141654 -363.842425 -363.834668 -363.833724 -363.874749  28.751 -1638.360738 -1648.602312 -1658.085856 -1524.893933
16314    gdb_16315                  CCC12NC1CC2=O       3.12261    1.936580    1.383460   3.5213   69.02 -0.2342 -0.0138  0.2205   929.3642  0.141586 -363.840100 -363.832257 -363.831313 -363.872495  29.073 -1636.901780 -1647.089388 -1656.572932 -1523.479528
16315    gdb_16316                  CCC12OC1CC2=O       3.18299    1.942070    1.394160   2.6308   65.23 -0.2412 -0.0252  0.2160   912.4166  0.128755 -383.723418 -383.715631 -383.714687 -383.755868  28.397 -1575.953713 -1585.287909 -1594.178457 -1469.303538
16316    gdb_16317                  CNC12CC1OC2=N       3.26176    1.969430    1.415220   1.7208   66.24 -0.2314  0.0192  0.2506   895.2766  0.130683 -379.876401 -379.868823 -379.867879 -379.908354  28.218 -1511.076813 -1520.541531 -1529.432078 -1403.754576
16317    gdb_16318                  CNC12CC1OC2=O       3.29886    1.955250    1.415220   3.4994   61.15 -0.2355  0.0009  0.2365   880.6846  0.118635 -399.779631 -399.772193 -399.771249 -399.811545  27.228 -1462.623705 -1471.287722 -1479.585273 -1362.014560
16318    gdb_16319                  COC12CC1CC2=O       3.14693    2.056360    1.437650   2.7490   65.96 -0.2319 -0.0117  0.2203   885.8853  0.129186 -383.715330 -383.707629 -383.706685 -383.747570  28.192 -1570.878420 -1580.266582 -1589.157130 -1464.096469
16319    gdb_16320                  COC12CC1NC2=O       3.20268    2.058620    1.465230   3.2592   62.01 -0.2366  0.0036  0.2401   860.8392  0.118279 -399.771561 -399.764094 -399.763149 -399.803485  27.332 -1457.559707 -1466.205526 -1474.502450 -1356.956837
16320    gdb_16321                  COC12CC1OC2=N       3.25245    2.072650    1.458640   2.1158   62.84 -0.2572  0.0149  0.2721   860.8980  0.117766 -399.748145 -399.740689 -399.739744 -399.780079  27.333 -1442.865957 -1451.518678 -1459.815602 -1342.269361
16321    gdb_16322                  COC12CC1OC2=O       3.30541    2.045910    1.456280   3.8570   57.75 -0.2616 -0.0039  0.2577   847.5663  0.105714 -419.651022 -419.643687 -419.642742 -419.683009  26.321 -1394.191339 -1402.031436 -1409.735364 -1300.365565
16322    gdb_16323                  OCC12CC1CC2=O       3.13991    2.012990    1.411930   3.3324   65.43 -0.2473 -0.0169  0.2304   885.2223  0.130301 -383.726252 -383.718725 -383.717780 -383.758443  27.966 -1577.732074 -1587.229422 -1596.119342 -1470.919374
16323    gdb_16324                  OCC12CC1NC2=O       3.73176    1.685470    1.339590   3.0817   61.53 -0.2458  0.0071  0.2529   905.4830  0.119058 -399.781764 -399.774310 -399.773366 -399.813856  27.492 -1463.962182 -1472.616158 -1480.913710 -1363.464733
16324    gdb_16325                  OCC12CC1OC2=N       3.19412    2.052010    1.432000   2.5323   62.42 -0.2613  0.0115  0.2728   858.8784  0.118981 -399.760927 -399.753690 -399.752746 -399.792679  27.034 -1450.886777 -1459.676923 -1467.974474 -1350.175975
16325    gdb_16326                  OCC12CC1OC2=O       3.23162    1.978010    1.409740   3.2077   57.29 -0.2764 -0.0050  0.2714   856.6278  0.106701 -419.662920 -419.655680 -419.654735 -419.695081  26.247 -1401.657441 -1409.557151 -1417.261079 -1307.940854
16326    gdb_16327                  OCC12CN1CC2=O       3.17855    2.064520    1.431910   2.1262   62.09 -0.2545 -0.0314  0.2231   859.5210  0.118564 -399.761562 -399.754196 -399.753252 -399.793564  27.095 -1451.285245 -1459.994442 -1468.291994 -1350.731320
16327    gdb_16328                  OCC12NC1CC2=O       3.18813    1.943750    1.387360   3.2101   61.89 -0.2426 -0.0220  0.2206   883.6860  0.118203 -399.759658 -399.752046 -399.751101 -399.792469  27.637 -1450.090468 -1458.645298 -1466.942222 -1350.044198
16328    gdb_16329                  OCC12OC1CC2=O       3.21747    2.022280    1.415000   3.3241   58.04 -0.2509 -0.0362  0.2147   856.0567  0.105531 -419.641120 -419.633693 -419.632749 -419.673288  26.843 -1387.977744 -1395.760111 -1403.464667 -1294.265550
16329    gdb_16330                   CC1CC2CC12CO       2.86494    1.812810    1.386970   1.3945   74.64 -0.2477  0.0732  0.3210   982.6826  0.177044 -348.975785 -348.967417 -348.966473 -349.008375  31.931 -1870.306890 -1882.831342 -1894.093873 -1737.258667
16330    gdb_16331                   CC1CC2NC12CO       2.97576    1.836290    1.409970   1.6377   71.34 -0.2311  0.0633  0.2944   954.7158  0.165536 -365.015861 -365.007609 -365.006665 -365.048382  31.191 -1746.850769 -1758.558832 -1769.228368 -1620.136622
16331    gdb_16332                   CC1CC2OC12CO       3.06972    1.858240    1.427960   1.7320   67.38 -0.2553  0.0667  0.3220   932.2652  0.152778 -384.902399 -384.894228 -384.893283 -384.935013  30.461 -1687.923281 -1698.793620 -1708.869532 -1568.005056
16332    gdb_16333                   CC1CN2CC12CO       3.62147    1.605540    1.377440   2.5381   70.73 -0.2372  0.0736  0.3108   975.8272  0.165998 -365.016525 -365.008537 -365.007593 -365.048611  30.534 -1747.267435 -1759.141160 -1769.810696 -1620.280321
16333    gdb_16334                   CC1OC2CC12CO       3.02696    1.790040    1.389030   1.4173   67.47 -0.2350  0.0658  0.3008   947.3660  0.152703 -384.893771 -384.885594 -384.884650 -384.926360  30.549 -1682.509134 -1693.375707 -1703.452247 -1562.575221
16334    gdb_16335                   CCC12CC1CC2C       2.83015    1.775240    1.364580   0.3219   81.82 -0.2414  0.0809  0.3224  1038.1659  0.200166 -313.053658 -313.044963 -313.044019 -313.086526  33.394 -2055.506131 -2069.603121 -2082.051644 -1909.517417
16335    gdb_16336                   CCC12CC1CC2O       2.95497    1.813060    1.403500   1.3333   75.06 -0.2445  0.0747  0.3192   982.7233  0.176722 -348.980112 -348.971679 -348.970735 -349.012798  32.098 -1873.022121 -1885.505785 -1896.768317 -1740.034139
16336    gdb_16337                   CCC12CC1OC2C       2.99324    1.761180    1.372230   1.7848   74.52 -0.2271  0.0745  0.3016  1000.0849  0.175956 -348.972329 -348.963885 -348.962941 -349.005073  31.950 -1868.138219 -1880.614980 -1891.877512 -1735.186632
16337    gdb_16338                   CCC12CN1CC2O       2.96569    1.846440    1.413600   1.7763   71.34 -0.2302  0.0618  0.2919   961.3849  0.165097 -365.018378 -365.010047 -365.009103 -365.051085  31.233 -1748.430209 -1760.088699 -1770.758234 -1621.832779
16338    gdb_16339                   CCC12NC1CC2O       3.09026    1.826440    1.439020   2.6208   71.08 -0.2318  0.0702  0.3020   950.6943  0.165805 -365.024247 -365.016157 -365.015212 -365.056631  30.878 -1752.113060 -1763.922779 -1774.591687 -1625.312943
16339    gdb_16340                   CCC12OC1CC2C       3.01859    1.819790    1.403440   1.7655   74.58 -0.2434  0.0775  0.3209   987.1145  0.175942 -348.981138 -348.972653 -348.971709 -349.013942  31.966 -1873.665945 -1886.116979 -1897.379511 -1740.752009
16340    gdb_16341                   CCC12OC1CC2O       3.15452    1.855650    1.450400   1.8903   67.35 -0.2459  0.0749  0.3208   930.3804  0.152812 -384.908599 -384.900511 -384.899567 -384.941117  30.329 -1691.813837 -1702.736259 -1712.812798 -1571.835371
16341    gdb_16342                   COC12CC1CC2C       2.92787    1.881380    1.435180   0.8976   74.95 -0.2412  0.0841  0.3253   970.9918  0.176127 -348.967196 -348.958731 -348.957787 -348.999883  31.878 -1864.917215 -1877.380799 -1888.643330 -1731.929860
16342    gdb_16343                   COC12CC1CC2O       3.03879    1.925600    1.473930   1.1442   68.18 -0.2408  0.0737  0.3145   917.0969  0.152636 -384.893394 -384.885165 -384.884220 -384.925916  30.628 -1682.272563 -1693.106506 -1703.182418 -1562.296607
16343    gdb_16344                   COC12CC1OC2C       3.13583    1.844850    1.441250   2.0771   67.79 -0.2296  0.0769  0.3065   935.4159  0.151746 -384.883885 -384.875602 -384.874658 -384.916516  30.535 -1676.305580 -1687.105637 -1697.182177 -1556.398023
16344    gdb_16345                   OCC12CC1CC2O       2.99780    1.840940    1.421440   1.4799   67.64 -0.2520  0.0625  0.3145   929.4321  0.153764 -384.902729 -384.894687 -384.893743 -384.935152  30.456 -1688.130359 -1699.081646 -1709.158186 -1568.092280
16345    gdb_16346                   OCC12CN1CC2O       3.00971    1.855910    1.422660   1.1611   63.97 -0.2414  0.0486  0.2899   913.1026  0.141961 -400.939246 -400.931249 -400.930305 -400.971757  29.722 -1562.440934 -1572.531279 -1582.014822 -1448.835450
16346    gdb_16347                   OCC12NC1CC2O       3.13318    1.826940    1.444170   2.9771   64.03 -0.2444  0.0587  0.3031   906.6891  0.142311 -400.943023 -400.935100 -400.934156 -400.975527  29.602 -1564.811036 -1574.947816 -1584.431360 -1451.201159
16347    gdb_16348                   OCC12OC1CC2O       3.23567    1.829310    1.445170   2.5585   60.22 -0.2509  0.0572  0.3081   891.8414  0.129496 -420.827076 -420.819270 -420.818326 -420.859602  28.917 -1504.324188 -1513.645834 -1522.536382 -1397.465681
16348    gdb_16349                CC1CC(=O)C11CC1       2.59729    2.197140    1.405000   2.9623   73.17 -0.2348 -0.0164  0.2184   933.2623  0.152684 -347.808324 -347.800284 -347.799340 -347.840965  30.125 -1765.566225 -1776.519395 -1786.595934 -1645.920966
16349    gdb_16350                CC1CC(=O)C11CN1       2.65315    2.195180    1.388310   4.2409   69.57 -0.2332 -0.0259  0.2073   918.2433  0.141365 -363.843748 -363.835901 -363.834957 -363.876060  29.242 -1639.190932 -1649.376031 -1658.859575 -1525.716597
16350    gdb_16351                CC1CC(=O)C11CO1       2.69986    2.196820    1.384650   3.4836   65.74 -0.2425 -0.0379  0.2046   903.9577  0.128683 -383.725153 -383.717427 -383.716483 -383.757288  28.476 -1577.042441 -1586.414916 -1595.305463 -1470.194601
16351    gdb_16352                CC1NC(=N)C11CO1       2.69773    2.268680    1.410240   3.6239   67.47 -0.2394  0.0142  0.2535   895.3672  0.130057 -379.889058 -379.881385 -379.880441 -379.920804  28.769 -1519.019194 -1528.424299 -1537.314846 -1411.567063
16352    gdb_16353                CC1NC(=O)C11CC1       2.60897    2.272570    1.424070   3.7419   69.72 -0.2432  0.0338  0.2770   907.9578  0.141927 -363.877257 -363.869314 -363.868369 -363.909467  29.538 -1660.218132 -1670.342989 -1679.825905 -1546.679791
16353    gdb_16354                CC1NC(=O)C11CN1       2.60566    2.298500    1.426650   5.1054   66.11 -0.2383  0.0241  0.2623   890.0045  0.130539 -379.912841 -379.905023 -379.904079 -379.945135  28.687 -1533.943240 -1543.257357 -1552.147904 -1426.834984
16354    gdb_16355                CC1NC(=O)C11CO1       2.63303    2.307320    1.426900   4.3072   62.35 -0.2473  0.0113  0.2586   875.2968  0.117905 -399.794792 -399.787117 -399.786173 -399.826867  27.893 -1472.137369 -1480.652666 -1488.950218 -1371.629252
16355    gdb_16356                CC1OC(=N)C11CC1       2.55881    2.351890    1.448790   2.8342   70.29 -0.2535  0.0281  0.2816   902.7129  0.142050 -363.856441 -363.848779 -363.847835 -363.888241  28.955 -1647.155904 -1657.457092 -1666.940635 -1533.360285
16356    gdb_16357                CC1OC(=N)C11CN1       2.55996    2.384360    1.446220   3.9913   66.94 -0.2553  0.0162  0.2715   885.3776  0.130634 -379.891880 -379.884372 -379.883428 -379.923586  28.075 -1520.790024 -1530.298668 -1539.189216 -1413.312793
16357    gdb_16358                CC1OC(=N)C11CO1       2.60179    2.385040    1.444420   3.1453   63.23 -0.2687  0.0025  0.2712   870.8103  0.117940 -399.773850 -399.766452 -399.765508 -399.805489  27.314 -1458.996076 -1467.685193 -1475.982744 -1358.214365
16358    gdb_16359                CC1OC(=O)C11CC1       2.56018    2.367910    1.454520   4.3697   65.20 -0.2680  0.0109  0.2789   884.2974  0.130095 -383.761316 -383.753801 -383.752857 -383.793064  27.881 -1599.735049 -1609.239928 -1618.130475 -1492.644363
16359    gdb_16360                CC1OC(=O)C11CN1       2.56005    2.400110    1.450010   5.2581   61.76 -0.2606 -0.0017  0.2589   867.4679  0.118739 -399.796091 -399.788752 -399.787807 -399.827689  26.995 -1472.952503 -1481.678643 -1489.975567 -1372.145065
16360    gdb_16361                CC1OC(=O)C11CO1       2.59652    2.402430    1.448000   4.2641   58.10 -0.2728 -0.0155  0.2573   853.1599  0.105961 -419.676938 -419.669685 -419.668741 -419.708511  26.268 -1410.453862 -1418.345415 -1426.049971 -1316.368300
16361    gdb_16362                CN1CC(=O)C12CC2       2.71576    2.287090    1.435900   2.6695   70.24 -0.2189 -0.0216  0.1973   896.7710  0.140897 -363.837011 -363.829212 -363.828268 -363.869024  29.220 -1634.963404 -1645.178623 -1654.662167 -1521.301444
16362    gdb_16363                OC1CC(=O)C11CC1       2.67460    2.245770    1.416930   3.2110   66.59 -0.2360 -0.0188  0.2172   884.2894  0.129129 -383.731684 -383.723921 -383.722976 -383.763901  28.916 -1581.140702 -1590.489959 -1599.379879 -1474.344318
16363    gdb_16364                OC1CC(=O)C11CN1       2.75459    2.231530    1.409640   4.4662   62.98 -0.2346 -0.0282  0.2064   866.5411  0.117926 -399.767023 -399.759483 -399.758539 -399.798900  27.971 -1454.712072 -1463.312082 -1471.609634 -1354.079708
16364    gdb_16365                OC1CC(=O)C11CO1       2.77750    2.243510    1.409450   3.6506   59.06 -0.2432 -0.0411  0.2021   852.1638  0.105030 -419.647371 -419.639892 -419.638948 -419.679223  27.316 -1391.900303 -1399.650039 -1407.354595 -1297.989816
16365    gdb_16366                 CC1CC(C)C11CC1       2.51699    2.022990    1.373930   0.1742   82.11 -0.2587  0.0872  0.3459  1023.0756  0.199831 -313.056270 -313.047603 -313.046659 -313.088989  33.693 -2057.145184 -2071.259744 -2083.708268 -1911.062972
16366    gdb_16367                 CC1CC(C)C11CO1       2.58799    2.029810    1.371120   1.7437   74.78 -0.2517  0.0755  0.3272   990.3109  0.176000 -348.983416 -348.974991 -348.974047 -349.015946  32.027 -1875.095411 -1887.584095 -1898.846627 -1742.009537
16367    gdb_16368                 CC1CC(O)C11CC1       2.56595    2.054280    1.390440   1.5274   74.85 -0.2512  0.0779  0.3291   973.2088  0.176453 -348.982999 -348.974618 -348.973674 -349.015476  32.399 -1874.833740 -1887.350034 -1898.612566 -1741.714608
16368    gdb_16369                 CC1CC(O)C11CN1       2.60058    2.058090    1.388970   2.9995   71.25 -0.2367  0.0707  0.3074   955.2379  0.165351 -365.023853 -365.015651 -365.014707 -365.056116  31.464 -1751.865821 -1763.605259 -1774.274795 -1624.989776
16369    gdb_16370                 CC1CC(O)C11CO1       2.62981    2.059330    1.384470   2.6650   67.48 -0.2467  0.0634  0.3101   941.9372  0.152592 -384.907342 -384.899223 -384.898279 -384.939566  30.747 -1691.025058 -1701.928027 -1712.004567 -1570.862105
16370    gdb_16371                 CC1OC(C)C11CC1       2.29835    2.282390    1.482250   1.5737   74.97 -0.2382  0.0849  0.3231   960.3525  0.175816 -348.983616 -348.975142 -348.974198 -349.016314  32.139 -1875.220913 -1887.678849 -1898.941380 -1742.240460
16371    gdb_16372                 CC1OC(C)C11CN1       2.32165    2.294400    1.474810   1.7613   71.47 -0.2412  0.0701  0.3113   943.4646  0.164559 -365.025227 -365.016891 -365.015947 -365.057821  31.254 -1752.728018 -1764.383371 -1775.052906 -1626.059679
16372    gdb_16373                 CC1OC(C)C11CO1       2.34562    2.296080    1.466570   1.6379   67.78 -0.2503  0.0792  0.3295   930.6637  0.151821 -384.907993 -384.899750 -384.898805 -384.940545  30.524 -1691.433567 -1702.258725 -1712.334637 -1571.476436
16373    gdb_16374                 CN1CC(O)C11CC1       2.65390    2.168760    1.421300   1.4334   72.06 -0.2048  0.0873  0.2921   936.6498  0.164643 -365.014742 -365.006474 -365.005530 -365.047149  31.510 -1746.148587 -1757.846609 -1768.516145 -1619.362903
16374    gdb_16375                 OC1CC(O)C11CC1       2.60100    2.090750    1.409300   1.0617   67.64 -0.2549  0.0645  0.3193   923.6897  0.153225 -384.908136 -384.900101 -384.899157 -384.940230  31.048 -1691.523301 -1702.478980 -1712.555520 -1571.278771
16375    gdb_16376                 OC1CC(O)C11CN1       2.64929    2.114160    1.422060   1.6537   64.51 -0.2381  0.0596  0.2977   901.2403  0.141831 -400.948652 -400.940655 -400.939711 -400.980793  30.264 -1568.343284 -1578.433629 -1587.917172 -1454.505621
16376    gdb_16377                 OC1CC(O)C11CO1       2.67006    2.115640    1.416820   2.8053   60.64 -0.2469  0.0500  0.2969   888.5662  0.128950 -420.830281 -420.822366 -420.821421 -420.862361  29.609 -1506.335355 -1515.588602 -1524.478522 -1399.196978
16377    gdb_16378               O=C1C2CC(C2)C1=O       3.08325    2.488700    1.742670   4.7078   61.83 -0.2271 -0.0732  0.1539   755.7362  0.108628 -382.550579 -382.544445 -382.543501 -382.580835  23.796 -1467.838305 -1476.432668 -1484.137224 -1373.182337
16378    gdb_16379               O=C1C2CC(N2)C1=O       3.11091    2.517710    1.756360   5.1609   58.14 -0.2283 -0.0811  0.1472   737.6557  0.096672 -398.577915 -398.571804 -398.570860 -398.608170  23.395 -1336.387720 -1344.107335 -1351.218895 -1248.108498
16379    gdb_16380               O=C1C2CC(O2)C1=O       3.14633    2.541930    1.766230   4.2002   54.80 -0.2304 -0.0887  0.1417   720.9804  0.084063 -418.459408 -418.453393 -418.452449 -418.489641  22.616 -1274.294449 -1281.185753 -1287.704316 -1192.738987
16380    gdb_16381                CC1=C(C)C2CC1C2       2.84779    2.178970    1.549220   0.1656   81.55 -0.2019  0.0322  0.2341   925.8671  0.177895 -311.853326 -311.845631 -311.844686 -311.884840  30.182 -1930.138618 -1943.086011 -1954.347915 -1796.671219
16381    gdb_16382                CC1=C(C)C2CC1O2       2.91362    2.207020    1.560130   1.9431   73.70 -0.2147  0.0178  0.2324   890.8957  0.153586 -347.769773 -347.762186 -347.761242 -347.801334  28.951 -1741.375126 -1752.612557 -1762.689096 -1621.052157
16382    gdb_16383                CC1C2CC(C2)C1=O       2.96053    2.332400    1.701070   2.9826   71.17 -0.2298 -0.0040  0.2258   833.8491  0.155647 -347.818214 -347.811320 -347.810376 -347.849029  27.358 -1771.772289 -1783.444584 -1793.521123 -1650.981199
16383    gdb_16384                CC1C2CC(O2)C1=O       3.01258    2.419950    1.737810   2.8487   63.90 -0.2307 -0.0194  0.2113   793.3567  0.131196 -383.733631 -383.726872 -383.725928 -383.764410  26.138 -1582.362462 -1592.341738 -1601.232286 -1474.663720
16384    gdb_16385                CC1N2CC(C2)C1=O       2.97386    2.447990    1.736710   1.8568   67.48 -0.2170 -0.0120  0.2049   804.2642  0.143913 -363.844112 -363.837337 -363.836393 -363.874851  26.573 -1639.419346 -1650.277134 -1659.760677 -1524.957939
16385    gdb_16386                CN1C2CC(C2)C1=O       3.20422    2.316910    1.717820   3.6918   68.69 -0.2280  0.0294  0.2574   812.0347  0.144226 -363.872054 -363.865101 -363.864157 -363.903318  26.479 -1656.953202 -1667.699294 -1677.182837 -1542.821238
16386    gdb_16387                OC1C2CC(C2)C1=O       3.08992    2.388310    1.760940   2.3294   64.03 -0.2358 -0.0164  0.2195   778.9091  0.132254 -383.741452 -383.734895 -383.733951 -383.772002  25.943 -1587.270210 -1597.376243 -1606.266790 -1479.427769
16387    gdb_16388                OC1C2CC(N2)C1=O       2.96725    2.503130    1.773790   4.4278   60.51 -0.2255 -0.0235  0.2021   761.0788  0.120838 -399.772653 -399.766275 -399.765331 -399.803093  25.160 -1458.244947 -1467.574124 -1475.871675 -1356.710854
16388    gdb_16389                OC1C2CC(O2)C1=O       3.00866    2.521280    1.782090   3.3061   56.78 -0.2292 -0.0343  0.1949   744.8822  0.107842 -419.653205 -419.646821 -419.645877 -419.683718  24.687 -1395.561191 -1403.998049 -1411.702605 -1300.810469
16389    gdb_16390                 CC1C2CC(C2)C1C       2.86563    2.175260    1.653370   0.0686   80.75 -0.2882  0.0854  0.3736   914.0957  0.202624 -313.068040 -313.060462 -313.059518 -313.099206  31.019 -2064.530965 -2079.328883 -2091.777406 -1917.474231
16390    gdb_16391                 CC1C2CC(C2)C1O       2.99345    2.222540    1.711950   1.2624   73.82 -0.2556  0.0711  0.3267   859.1709  0.179095 -348.995612 -348.988268 -348.987324 -349.026613  29.776 -1882.748511 -1895.915532 -1907.178064 -1748.703176
16391    gdb_16392                 CC1C2CC(O2)C1C       2.97787    2.244810    1.700660   1.6255   73.45 -0.2418  0.0851  0.3270   868.7153  0.178384 -348.990977 -348.983550 -348.982605 -349.022133  29.703 -1879.840006 -1892.954945 -1904.216849 -1745.891935
16392    gdb_16393                 CC1C2CC(O2)C1O       3.10899    2.285370    1.758520   1.9217   66.30 -0.2439  0.0771  0.3210   815.0821  0.155268 -384.919366 -384.912359 -384.911415 -384.950202  28.077 -1698.570227 -1710.170985 -1720.247525 -1577.536291
16393    gdb_16394                 OC1C2CC(C2)C1O       3.15391    2.248340    1.772730   2.0725   66.28 -0.2566  0.0634  0.3200   804.0037  0.156129 -384.925074 -384.918222 -384.917278 -384.955719  27.908 -1702.152048 -1713.850071 -1723.926610 -1580.998258
16394    gdb_16395                 OC1C2CC(O2)C1O       3.29553    2.323160    1.824180   2.3545   59.05 -0.2497  0.0669  0.3166   759.9651  0.132371 -420.846051 -420.839625 -420.838681 -420.876335  26.035 -1516.231171 -1526.418780 -1535.309328 -1407.965789
16395    gdb_16396                 O=C1C=CC2CC1C2       3.66288    2.244390    1.771130   3.6154   69.91 -0.2356 -0.0490  0.1866   771.9165  0.133552 -346.621279 -346.615280 -346.614336 -346.651148  24.501 -1648.536424 -1658.993234 -1667.883781 -1540.522672
16396    gdb_16397                 O=C1C=CC2CC1O2       3.77977    2.314120    1.814900   3.5548   62.31 -0.2333 -0.0622  0.1710   731.3287  0.109090 -382.535585 -382.529732 -382.528788 -382.565411  23.242 -1458.429435 -1467.200128 -1474.904684 -1363.503638
16397    gdb_16398                  N=C1OCC2CC1C2       3.57344    2.232740    1.764440   3.3923   69.34 -0.2518  0.0346  0.2864   790.4756  0.145704 -363.869615 -363.863297 -363.862353 -363.899976  25.280 -1655.422708 -1666.567268 -1676.050811 -1540.724103
16398    gdb_16399                  N=C1OCC2CC1N2       3.64747    2.269000    1.791660   3.7632   65.76 -0.2398  0.0270  0.2668   767.7267  0.134284 -379.903735 -379.897559 -379.896614 -379.933940  24.597 -1528.229144 -1538.573629 -1547.463549 -1419.810021
16399    gdb_16400                  N=C1OCC2CC1O2       3.70714    2.296820    1.810370   3.3983   62.01 -0.2544  0.0136  0.2680   748.6321  0.121446 -399.787831 -399.781731 -399.780786 -399.818006  23.906 -1467.769279 -1477.272903 -1485.569827 -1366.068895
16400    gdb_16401                  O=C1CCC2CC1C2       3.35255    2.160550    1.692630   3.0984   70.73 -0.2323 -0.0049  0.2274   824.7421  0.156582 -347.827566 -347.820951 -347.820006 -347.858362  26.426 -1777.640753 -1789.488123 -1799.564035 -1656.837741
16401    gdb_16402                  O=C1CCC2CC1O2       3.46402    2.235500    1.746410   2.9380   63.22 -0.2291 -0.0194  0.2097   779.8369  0.132373 -383.747737 -383.741313 -383.740368 -383.778414  25.059 -1591.214104 -1601.403596 -1610.293516 -1483.451356
16402    gdb_16403                  O=C1CCN2CC1C2       3.54134    2.176840    1.717840   1.7166   67.14 -0.2227 -0.0121  0.2105   796.7938  0.144788 -363.853708 -363.847191 -363.846247 -363.884659  25.605 -1645.440922 -1656.460608 -1665.944151 -1531.112547
16403    gdb_16404                  O=C1CNC2CC1C2       3.43203    2.203200    1.720770   2.8072   67.27 -0.2170 -0.0094  0.2076   798.1467  0.145049 -363.862988 -363.856391 -363.855447 -363.893975  25.996 -1651.264206 -1662.233690 -1671.717234 -1536.958421
16404    gdb_16405                  O=C1COC2CC1C2       3.49119    2.238310    1.747480   2.5060   64.01 -0.2438 -0.0162  0.2276   776.3334  0.132111 -383.742024 -383.735544 -383.734600 -383.772917  25.153 -1587.629145 -1597.783496 -1606.674044 -1480.001939
16405    gdb_16406                  O=C1NCC2CC1C2       3.54550    2.201460    1.737050   3.9074   67.83 -0.2361  0.0362  0.2723   793.8521  0.146248 -363.897879 -363.891547 -363.890603 -363.928179  25.482 -1673.158622 -1684.294397 -1693.777940 -1558.421739
16406    gdb_16407                  O=C1NCC2CC1O2       3.67851    2.260140    1.779260   4.0364   60.39 -0.2337  0.0152  0.2489   752.7806  0.121932 -399.815246 -399.809096 -399.808152 -399.845432  24.175 -1484.972438 -1494.444686 -1502.742238 -1383.278957
16407    gdb_16408                  O=C1OCC2CC1C2       3.59588    2.238760    1.773760   4.5629   64.02 -0.2584  0.0173  0.2756   771.7153  0.133559 -383.770925 -383.764775 -383.763831 -383.801123  24.337 -1605.764783 -1616.126212 -1625.016759 -1497.701458
16408    gdb_16409                  O=C1OCC2CC1N2       3.66893    2.274520    1.800180   5.0717   60.45 -0.2427  0.0098  0.2525   749.4145  0.122078 -399.804016 -399.797989 -399.797045 -399.834107  23.681 -1477.925512 -1487.474944 -1495.772496 -1376.172418
16409    gdb_16410                  O=C1OCC2CC1O2       3.72840    2.301830    1.818140   4.3421   56.68 -0.2502 -0.0035  0.2467   730.6206  0.109238 -419.687148 -419.681191 -419.680247 -419.717221  23.004 -1416.860729 -1425.565534 -1433.270089 -1321.833903
16410    gdb_16411                  CC1=CCC2CC1C2       3.47590    2.021610    1.621570   0.1816   80.07 -0.2199  0.0311  0.2510   890.9752  0.179637 -311.877087 -311.870119 -311.869175 -311.907722  28.632 -1945.048859 -1958.452451 -1969.714983 -1811.029880
16411    gdb_16412                  CC1=CCC2CC1O2       3.61301    2.066470    1.656990   1.6529   72.50 -0.2266  0.0152  0.2418   849.5708  0.155487 -347.797334 -347.790533 -347.789589 -347.827912  27.275 -1758.669901 -1770.400554 -1780.477094 -1637.730092
16412    gdb_16413                  CC1C=CC2CC1C2       3.40452    2.110850    1.730670   0.2036   79.04 -0.2303  0.0218  0.2521   859.0259  0.179901 -311.870534 -311.863688 -311.862744 -311.900988  28.472 -1940.936793 -1954.416941 -1965.679473 -1806.804234
16413    gdb_16414                  CC1C=CC2CC1O2       3.50539    2.210910    1.803410   1.6386   71.54 -0.2337  0.0055  0.2392   809.5833  0.155768 -347.791951 -347.785300 -347.784356 -347.822325  27.050 -1755.292020 -1767.116800 -1777.193339 -1634.224199
16414    gdb_16415                  OC1C=CC2CC1C2       3.45458    2.152880    1.766200   1.6766   71.64 -0.2409  0.0076  0.2485   808.8486  0.156521 -347.796065 -347.789480 -347.788536 -347.826324  27.230 -1757.873592 -1769.739787 -1779.816327 -1636.733607
16415    gdb_16416                  OC1C=CC2CC1O2       3.53919    2.296030    1.869600   2.2451   64.08 -0.2433 -0.0053  0.2380   753.9291  0.132777 -383.718241 -383.712015 -383.711071 -383.748286  25.418 -1572.705099 -1583.018837 -1591.909384 -1464.545765
16416    gdb_16417                   CC1CCC2CC1C2       3.22522    1.988490    1.605720   0.0552   80.71 -0.2738  0.0824  0.3562   924.1627  0.203822 -313.078375 -313.071178 -313.070234 -313.109232  29.903 -2071.016271 -2086.053269 -2098.501793 -1923.765636
16417    gdb_16418                   CC1CCC2CC1O2       3.16269    2.168690    1.800180   1.6605   73.15 -0.2346  0.0808  0.3154   847.7946  0.179846 -349.004428 -348.997428 -348.996484 -349.035177  28.459 -1888.280630 -1901.663514 -1912.926046 -1754.077163
16418    gdb_16419                   CC1COC2CC1C2       3.35498    2.061270    1.670960   1.4229   73.72 -0.2342  0.0844  0.3185   870.5039  0.179635 -348.995512 -348.988533 -348.987589 -349.026199  28.549 -1882.685760 -1896.081822 -1907.344353 -1748.443387
16419    gdb_16420                   CC1COC2CN1C2       3.43289    2.155950    1.725750   0.3174   70.46 -0.2098  0.0808  0.2905   835.0804  0.167844 -365.023072 -365.016238 -365.015294 -365.053622  27.768 -1751.375736 -1763.973607 -1774.643143 -1623.424769
16420    gdb_16421                   CC1OCC2CC1C2       3.23682    2.146050    1.783160   1.3359   73.99 -0.2403  0.0819  0.3221   849.0186  0.179296 -348.998665 -348.991496 -348.990551 -349.029937  28.610 -1884.664296 -1897.941131 -1909.203035 -1750.789016
16421    gdb_16422                   CC1OCC2CC1O2       3.33628    2.252240    1.885610   1.1802   66.67 -0.2341  0.0867  0.3208   794.2996  0.155457 -384.924205 -384.917408 -384.916464 -384.954827  27.065 -1701.606743 -1713.339278 -1723.415818 -1580.438520
16422    gdb_16423                   OC1CCC2CC1C2       3.27562    2.010250    1.625630   1.6097   73.24 -0.2543  0.0722  0.3265   875.6462  0.180410 -349.003708 -348.996765 -348.995821 -349.034387  28.696 -1887.828824 -1901.247476 -1912.510008 -1753.581431
16423    gdb_16424                   OC1CCC2CC1O2       3.18699    2.268800    1.878780   2.5181   65.85 -0.2410  0.0781  0.3191   789.5540  0.156887 -384.932823 -384.926354 -384.925410 -384.963085  26.694 -1707.014615 -1718.952974 -1729.029513 -1585.620489
16424    gdb_16425                   OC1COC2CC1C2       3.23142    2.194580    1.818760   1.5111   66.28 -0.2374  0.0710  0.3083   800.6323  0.156097 -384.919359 -384.912585 -384.911641 -384.949956  27.377 -1698.565834 -1710.312803 -1720.389342 -1577.381923
16425    gdb_16426               CC12C(O)C3C1CC23       3.27529    2.203810    1.668770   1.4608   71.71 -0.2486  0.0724  0.3210   835.6652  0.153812 -347.731744 -347.724556 -347.723612 -347.762605  28.623 -1717.511586 -1728.999393 -1739.075933 -1596.749361
16426    gdb_16427               CC12C(O)C3C1OC23       3.34633    2.262270    1.689340   2.3974   64.12 -0.2287  0.0721  0.3008   795.5878  0.129389 -383.643649 -383.636623 -383.635679 -383.674448  27.410 -1525.897948 -1535.709678 -1544.600226 -1418.211756
16427    gdb_16428                 CC1C2C3CC2C13C       3.23918    2.160650    1.647130   0.2379   79.35 -0.2767  0.0958  0.3725   883.7675  0.177077 -311.805563 -311.798085 -311.797141 -311.836644  29.934 -1900.166905 -1913.250468 -1924.513000 -1766.427795
16428    gdb_16429                 CC1C2C3CC2C13O       3.38041    2.170550    1.679140   1.3945   71.79 -0.2520  0.0731  0.3251   838.7518  0.153655 -347.732402 -347.725211 -347.724267 -347.763233  28.720 -1717.924487 -1729.410411 -1739.486951 -1597.143437
16429    gdb_16430                 CC1C2C3CN2C13C       3.32557    2.207160    1.683500   1.6971   75.69 -0.2251  0.0857  0.3108   856.5654  0.165333 -327.839123 -327.831725 -327.830781 -327.870172  29.223 -1772.621936 -1784.866519 -1795.536055 -1645.240119
16430    gdb_16431                 CC1C2C3OC2C13C       3.29372    2.188940    1.648460   1.9927   71.24 -0.2274  0.0806  0.3081   848.2689  0.152784 -347.718529 -347.711221 -347.710277 -347.749563  28.713 -1709.219054 -1720.631561 -1730.708100 -1588.565389
16431    gdb_16432                 CC1C2C3OC2C13O       3.42245    2.200460    1.676580   2.9667   63.79 -0.2271  0.0631  0.2901   804.5829  0.129100 -383.642262 -383.635185 -383.634241 -383.673123  27.590 -1525.027593 -1534.807320 -1543.697868 -1417.380306
16432    gdb_16433                 CC1N2C3CC2C13C       3.19908    2.254160    1.671380   1.8755   75.60 -0.2238  0.0923  0.3161   860.3070  0.165242 -327.839553 -327.832135 -327.831190 -327.870617  29.325 -1772.891765 -1785.123798 -1795.792706 -1645.519361
16433    gdb_16434                 CC1N2C3CC2C13O       3.34169    2.259900    1.702680   1.7815   68.40 -0.2406  0.0699  0.3106   815.3242  0.141881 -363.768899 -363.761791 -363.760847 -363.799683  28.026 -1592.222511 -1602.871339 -1612.354883 -1477.789343
16434    gdb_16435                 CN1C2C3CC2C13C       3.34642    2.265510    1.724580   1.0578   75.85 -0.2074  0.0949  0.3022   842.0177  0.165135 -327.834366 -327.827030 -327.826086 -327.865272  29.250 -1769.636876 -1781.920365 -1792.589900 -1642.165325
16435    gdb_16436                 CN1C2C3NC2C13C       3.38695    2.285480    1.728520   1.1188   72.02 -0.2118  0.0752  0.2871   821.8357  0.153681 -343.867575 -343.860354 -343.859410 -343.898427  28.540 -1641.871651 -1653.338123 -1663.414662 -1520.743589
16436    gdb_16437                 CN1C2C3OC2C13C       3.39907    2.295030    1.723570   1.5010   67.88 -0.2206  0.0682  0.2888   807.4233  0.140585 -363.744602 -363.737424 -363.736480 -363.775464  28.081 -1576.975925 -1587.580827 -1597.064371 -1462.591702
16437    gdb_16438                 OC1C2C3CC2C13O       3.41927    2.218720    1.703450   1.3321   64.17 -0.2465  0.0620  0.3085   789.9073  0.130384 -383.657954 -383.651080 -383.650136 -383.688528  27.378 -1534.874464 -1544.781576 -1553.672123 -1427.047082
16438    gdb_16439                 OC1C2C3NC2C13O       3.48160    2.261320    1.724980   3.2737   60.73 -0.2223  0.0671  0.2894   766.2181  0.118867 -399.689827 -399.683059 -399.682115 -399.720344  26.663 -1406.270887 -1415.355335 -1423.652886 -1304.785111
16439    gdb_16440                 OC1C2C3OC2C13O       3.49317    2.273330    1.721320   3.3760   56.63 -0.2283  0.0622  0.2905   751.3200  0.105836 -419.567629 -419.560911 -419.559966 -419.598149  26.184 -1341.861481 -1350.088751 -1357.792679 -1247.115152
16440    gdb_16441                 CC12CC1C1CCC21       3.94535    1.862200    1.659990   0.2860   78.02 -0.2264  0.0873  0.3136   886.9568  0.178236 -311.822022 -311.814901 -311.813957 -311.852754  29.255 -1910.495076 -1923.802659 -1935.065191 -1776.536965
16441    gdb_16442                 CC12CC1C1COC21       4.12346    1.911000    1.718060   1.7834   70.82 -0.2384  0.0708  0.3093   837.7956  0.154526 -347.745384 -347.738523 -347.737579 -347.775980  27.497 -1726.070809 -1737.763811 -1747.840351 -1605.142294
16442    gdb_16443                 CC12CC1C1OCC21       4.13375    1.912750    1.699170   1.9910   70.72 -0.2388  0.0708  0.3095   837.6653  0.154579 -347.745321 -347.738504 -347.737560 -347.775863  27.441 -1726.031275 -1737.751889 -1747.828428 -1605.068876
16443    gdb_16444                 CC12CN1C1COC21       4.26588    1.960980    1.762500   0.4876   67.15 -0.2284  0.0559  0.2843   807.7356  0.142787 -363.783407 -363.776668 -363.775723 -363.813914  26.712 -1601.326412 -1612.206790 -1621.689706 -1486.719423
16444    gdb_16445                 CC12NC1C1COC21       4.18494    1.967920    1.737830   3.0184   67.68 -0.2235  0.0668  0.2903   813.5091  0.142995 -363.783302 -363.776585 -363.775641 -363.813795  26.705 -1601.260523 -1612.154707 -1621.638251 -1486.644750
16445    gdb_16446                 CC12NC1C1OCC21       4.34019    1.907620    1.719710   3.2387   67.56 -0.2241  0.0680  0.2920   817.6417  0.143000 -363.783178 -363.776488 -363.775544 -363.813633  26.684 -1601.182712 -1612.093839 -1621.577382 -1486.543093
16446    gdb_16447                 CC12OC1C1CCC21       4.15900    1.931250    1.718670   1.7192   70.89 -0.2442  0.0777  0.3219   838.0898  0.153903 -347.751859 -347.744871 -347.743927 -347.782614  27.854 -1730.133929 -1741.747238 -1751.823778 -1609.305189
16447    gdb_16448                 CC12OC1C1COC21       4.28138    1.998530    1.761370   2.7617   63.79 -0.2399  0.0574  0.2972   792.6232  0.130173 -383.669578 -383.662917 -383.661973 -383.700083  26.027 -1542.168628 -1552.209400 -1561.099947 -1434.297949
16448    gdb_16449                 CC12OC1C1OCC21       4.44075    1.938970    1.742520   3.0403   63.65 -0.2410  0.0560  0.2971   796.5597  0.130163 -383.669332 -383.662696 -383.661752 -383.699799  26.016 -1542.014261 -1552.070720 -1560.961268 -1434.119736
16449    gdb_16450                 OC12CC1C1CCC21       4.03055    1.887720    1.684500   1.1512   70.46 -0.2327  0.0794  0.3121   837.3803  0.154528 -347.744784 -347.737915 -347.736971 -347.775297  28.159 -1725.694303 -1737.382286 -1747.458825 -1604.713705
16450    gdb_16451                 OC12CC1C1COC21       4.21179    1.938670    1.743180   0.9586   63.25 -0.2379  0.0670  0.3050   788.6932  0.130833 -383.667685 -383.661118 -383.660174 -383.697995  26.363 -1540.980754 -1551.080511 -1559.971059 -1432.987710
16451    gdb_16452                 OC12CC1C1OCC21       4.22583    1.940730    1.726170   1.7125   63.27 -0.2447  0.0673  0.3120   788.1584  0.130802 -383.667555 -383.660982 -383.660037 -383.697888  26.363 -1540.899178 -1550.995170 -1559.885090 -1432.920567
16452    gdb_16453                 OC12CC1N1CCC21       4.17736    1.938140    1.721950   2.5455   67.11 -0.2103  0.0733  0.2837   808.5168  0.143095 -363.780849 -363.774175 -363.773231 -363.811198  27.099 -1599.721244 -1610.642411 -1620.125954 -1485.015109
16453    gdb_16454                CC12C=CC3C1CC23       3.17372    2.861270    1.847980   0.1326   75.67 -0.2170  0.0091  0.2260   771.0793  0.155182 -310.616190 -310.609860 -310.608916 -310.646012  26.822 -1781.676264 -1793.703101 -1803.779641 -1660.518081
16454    gdb_16455                CC12C=CC3C1CN23       3.28373    2.932640    1.906900   1.6045   71.91 -0.2120 -0.0045  0.2075   742.4288  0.143490 -326.645912 -326.639657 -326.638713 -326.675720  26.102 -1651.722915 -1662.907635 -1672.391179 -1536.933321
16455    gdb_16456                CC12C=CC3C1OC23       3.29277    2.881260    1.859300   1.7410   67.97 -0.2310 -0.0058  0.2252   735.9232  0.130477 -346.528561 -346.522341 -346.521397 -346.558337  25.798 -1590.355045 -1600.673175 -1609.563723 -1482.282935
16456    gdb_16457                OC12C=CC3C1CC23       3.30095    2.906570    1.898620   1.3006   68.15 -0.2230  0.0039  0.2268   722.6217  0.131569 -346.542904 -346.536837 -346.535893 -346.572481  25.663 -1599.355406 -1609.769545 -1618.660093 -1491.158422
16457    gdb_16458                OC12C=CC3C1NC23       3.38146    2.936790    1.910110   2.0230   64.39 -0.2268 -0.0041  0.2228   701.5076  0.120515 -362.579706 -362.573974 -362.573030 -362.609023  24.482 -1473.844821 -1483.579996 -1491.877547 -1371.862058
16458    gdb_16459                OC12C=CC3C1OC23       3.32188    2.976730    1.896320   2.8188   60.58 -0.2278 -0.0115  0.2163   691.8880  0.106679 -382.449557 -382.443526 -382.442582 -382.479221  24.727 -1404.446091 -1413.105087 -1420.809643 -1309.418638
16459    gdb_16460                 CC12CCC3C1CC23       3.05653    2.670500    1.765850   0.1524   78.43 -0.2763  0.0977  0.3740   823.6563  0.179529 -311.843498 -311.836832 -311.835888 -311.873733  27.904 -1923.971459 -1937.564559 -1948.827091 -1789.701476
16460    gdb_16461                 CC12CCC3C1OC23       3.17062    2.682720    1.774450   2.0098   70.66 -0.2274  0.0800  0.3074   788.4781  0.155087 -347.755727 -347.749216 -347.748272 -347.785873  26.792 -1732.561134 -1744.473765 -1754.550305 -1611.350241
16461    gdb_16462                 CC12CCN3C1CC23       3.10167    2.753370    1.798770   1.5931   74.76 -0.2267  0.0926  0.3193   798.2364  0.167768 -327.875043 -327.868488 -327.867544 -327.905189  27.209 -1795.162059 -1807.935633 -1818.605168 -1667.213602
16462    gdb_16463                 CC12COC3C1CC23       3.14175    2.747280    1.814820   1.5913   70.85 -0.2346  0.0865  0.3211   777.7785  0.155566 -347.764461 -347.758075 -347.757130 -347.794476  26.404 -1738.041798 -1750.032867 -1760.108779 -1616.748701
16463    gdb_16464                 CC12COC3C1NC23       3.21488    2.751010    1.820110   0.1866   67.34 -0.2361  0.0783  0.3145   758.6434  0.144143 -363.797689 -363.791408 -363.790464 -363.827648  25.675 -1610.288495 -1621.456273 -1630.939817 -1495.337632
16464    gdb_16465                 CC12COC3C1OC23       3.24454    2.762220    1.819480   1.5287   63.32 -0.2375  0.0699  0.3074   744.1444  0.131010 -383.673432 -383.667188 -383.666244 -383.703385  25.283 -1544.587048 -1554.889491 -1563.780038 -1436.369984
16465    gdb_16466                 CC12OCC3C1CC23       3.07338    2.872720    1.843970   1.2787   71.18 -0.2328  0.1019  0.3346   772.5920  0.155516 -347.767856 -347.761480 -347.760536 -347.797848  26.416 -1740.172191 -1752.169535 -1762.246075 -1618.864661
16466    gdb_16467                 CC12OCC3C1OC23       3.16641    2.892900    1.848710   1.2016   63.67 -0.2359  0.0747  0.3106   738.7763  0.130905 -383.676860 -383.670626 -383.669682 -383.706780  25.334 -1546.738149 -1557.046867 -1565.937414 -1438.500377
16467    gdb_16468                 OC12CCC3C1CC23       3.16821    2.717540    1.812720   1.4198   70.92 -0.2521  0.0770  0.3291   774.3957  0.156062 -347.770819 -347.764451 -347.763507 -347.800761  26.707 -1742.031500 -1754.033865 -1764.110404 -1620.692595
16468    gdb_16469                 OC12CCC3C1OC23       3.26516    2.758140    1.822320   1.6132   63.09 -0.2385  0.0689  0.3073   738.5203  0.131978 -383.683936 -383.677921 -383.676977 -383.713653  25.118 -1551.178403 -1561.624545 -1570.515092 -1442.813246
16469    gdb_16470                 OC12CCN3C1CC23       3.19169    2.819240    1.845750   2.0371   67.42 -0.2280  0.0689  0.2969   749.4163  0.144173 -363.801905 -363.795616 -363.794672 -363.831803  26.041 -1612.934073 -1624.096831 -1633.580375 -1497.944932
16470    gdb_16471                 OC12COC3C1CC23       3.25258    2.793560    1.861200   1.4041   63.46 -0.2396  0.0623  0.3019   729.8096  0.132041 -383.688898 -383.682788 -383.681844 -383.718660  25.206 -1554.292102 -1564.678631 -1573.569179 -1445.955184
16471    gdb_16472                 OC12COC3C1NC23       3.31845    2.822310    1.868510   1.4142   59.84 -0.2461  0.0634  0.3095   709.5081  0.120928 -399.724490 -399.718679 -399.717735 -399.754032  24.098 -1428.022231 -1437.707205 -1446.004757 -1325.924634
16472    gdb_16473                 OC12COC3C1OC23       3.31830    2.847440    1.863830   0.2713   55.93 -0.2465  0.0520  0.2984   696.2013  0.107735 -419.598200 -419.592398 -419.591453 -419.627774  23.750 -1361.045058 -1369.847127 -1377.551055 -1265.705106
16473    gdb_16474              CC12C3C(CN13)C2=O       3.00607    2.731350    1.748350   2.1579   64.89 -0.2337 -0.0057  0.2281   764.6492  0.118925 -362.616110 -362.609410 -362.608466 -362.646783  25.608 -1496.688659 -1505.816405 -1514.113956 -1395.556798
16474    gdb_16475              CC12C3CC(C13)C2=O       3.01180    2.619300    1.714550   3.3713   68.43 -0.2320  0.0120  0.2441   789.7401  0.130753 -346.580327 -346.573498 -346.572554 -346.611089  26.454 -1622.838675 -1632.774653 -1641.665200 -1515.385289
16475    gdb_16476              CC12C3CC(N13)C2=O       3.06940    2.677380    1.729110   2.8721   65.12 -0.2446 -0.0109  0.2337   769.3428  0.119230 -362.628292 -362.621586 -362.620641 -362.658998  25.503 -1504.332973 -1513.456954 -1521.753878 -1403.221821
16476    gdb_16477              CC12C3CN(C13)C2=O       3.03369    2.735680    1.761400   4.2578   64.56 -0.2405  0.0024  0.2430   761.9008  0.119055 -362.616243 -362.609534 -362.608590 -362.646982  25.534 -1496.772117 -1505.894216 -1514.191767 -1395.681672
16477    gdb_16478              CC12C3OC(C13)C2=O       3.08031    2.664460    1.740930   3.5110   60.87 -0.2272 -0.0029  0.2243   751.8447  0.106210 -382.486885 -382.480232 -382.479288 -382.517589  25.189 -1427.869747 -1436.138433 -1443.842988 -1333.494903
16478    gdb_16479              OC12C3CC(C13)C2=O       2.99483    2.709180    1.740200   3.5662   61.15 -0.2317  0.0047  0.2364   745.8583  0.107008 -382.498247 -382.491751 -382.490807 -382.528617  25.318 -1434.999504 -1443.366709 -1451.071264 -1340.415072
16479    gdb_16480              OC12C3CN(C13)C2=N       3.04781    2.823660    1.788680   1.8630   62.56 -0.2415  0.0156  0.2570   731.0969  0.107895 -378.638018 -378.631679 -378.630735 -378.668190  25.048 -1361.831954 -1370.297051 -1378.001606 -1266.763086
16480    gdb_16481              OC12C3CN(C13)C2=O       3.02339    2.833760    1.790830   4.3091   57.50 -0.2401 -0.0056  0.2345   717.0515  0.095428 -398.534367 -398.528049 -398.527105 -398.564638  24.284 -1309.060958 -1316.650679 -1323.762238 -1220.791777
16481    gdb_16482              OC12C3NC(C13)C2=O       3.03621    2.746620    1.761630   3.9784   57.47 -0.2209  0.0006  0.2215   723.9204  0.095474 -398.525247 -398.518878 -398.517933 -398.555511  24.681 -1303.338076 -1310.895794 -1318.006726 -1215.064502
16482    gdb_16483              OC12C3OC(C13)C2=O       3.06774    2.759210    1.768700   3.2262   53.61 -0.2249 -0.0099  0.2150   707.6768  0.082515 -418.403787 -418.397487 -418.396543 -418.434046  24.030 -1239.391771 -1246.104235 -1252.622798 -1157.852624
16483    gdb_16484               CC12C3C(CN13)C2O       3.03020    2.546740    1.704010   1.1652   67.28 -0.2309  0.0646  0.2956   800.4174  0.142474 -363.792148 -363.785086 -363.784142 -363.822886  27.898 -1606.811468 -1617.489161 -1626.972705 -1492.349434
16484    gdb_16485               CC12C3CC(C13)C2O       2.82795    2.553600    1.764470   1.3060   71.28 -0.2405  0.0800  0.3205   816.0761  0.154254 -347.757943 -347.750719 -347.749774 -347.788803  28.755 -1733.951694 -1745.416911 -1755.492823 -1613.188842
16485    gdb_16486               CC12C3CC(C1O)N23       2.86415    2.608400    1.773140   1.5536   67.48 -0.2421  0.0653  0.3074   796.7818  0.142748 -363.808458 -363.801303 -363.800359 -363.839344  27.878 -1617.046140 -1627.665475 -1637.149018 -1502.676977
16486    gdb_16487               CC12C3OC(C13)C2O       2.97866    2.570610    1.809020   2.1690   63.13 -0.2338  0.0756  0.3094   772.3090  0.130517 -383.675391 -383.668619 -383.667674 -383.705947  26.831 -1545.816338 -1555.787456 -1564.677376 -1437.977662
16487    gdb_16488                 CC1C2CC3C2C13C       2.70844    2.520140    1.711760   0.2886   78.22 -0.2377  0.0977  0.3353   867.6539  0.177605 -311.828648 -311.821148 -311.820204 -311.859755  30.070 -1914.652951 -1927.722708 -1938.985240 -1780.930155
16488    gdb_16489                 CC1C2CC3C2C13O       2.73034    2.584420    1.740860   1.1156   70.62 -0.2367  0.0770  0.3137   821.2645  0.153967 -347.750439 -347.743235 -347.742291 -347.781262  28.947 -1729.242867 -1740.720634 -1750.797173 -1608.456797
16489    gdb_16490                 CC1C2CC3N2C13C       2.75282    2.572830    1.723120   1.7324   74.25 -0.2358  0.0870  0.3228   847.3648  0.166201 -327.881289 -327.873874 -327.872930 -327.912404  29.140 -1799.081481 -1811.315396 -1821.984932 -1671.741079
16490    gdb_16491                 CC1C2CN3C2C13C       2.73315    2.606250    1.747620   1.6707   74.49 -0.2308  0.0916  0.3225   841.3267  0.165829 -327.868773 -327.861336 -327.860392 -327.899926  29.261 -1791.227578 -1803.447688 -1814.117224 -1663.911022
16491    gdb_16492                 CC1C2OC3C2C13C       2.83031    2.558030    1.755980   1.8037   70.57 -0.2240  0.0850  0.3090   823.3964  0.153257 -347.743930 -347.736608 -347.735664 -347.774975  28.724 -1725.158410 -1736.562132 -1746.638671 -1604.511648
16492    gdb_16493                 CC1C2OC3C2C13O       2.86036    2.618440    1.784680   0.7939   62.96 -0.2192  0.0693  0.2884   777.3790  0.129645 -383.664650 -383.657654 -383.656710 -383.695365  27.556 -1539.076264 -1548.906820 -1557.797368 -1431.337361
16493    gdb_16494                 CC1N2CC3C2C13C       2.85445    2.520020    1.742430   1.7620   74.49 -0.2169  0.0925  0.3094   841.0501  0.165926 -327.857177 -327.849787 -327.848842 -327.888237  29.263 -1783.950984 -1796.200587 -1806.869495 -1656.576069
16494    gdb_16495                 CC1N2CC3C2C13O       2.88101    2.577700    1.770070   2.1950   67.10 -0.2165  0.0700  0.2865   795.2825  0.142323 -363.778186 -363.771124 -363.770180 -363.808930  28.072 -1598.050187 -1608.727881 -1618.211424 -1483.591918
16495    gdb_16496                 OC1C2CC3C2C13O       2.85199    2.621700    1.795780   1.2180   63.66 -0.2412  0.0752  0.3165   769.5198  0.130675 -383.679544 -383.672663 -383.671719 -383.710042  27.576 -1548.422383 -1558.325103 -1567.215650 -1440.547311
16496    gdb_16497                 OC1C2OC3C2C13O       3.02628    2.623990    1.839040   1.1718   55.48 -0.2254  0.0683  0.2937   725.9597  0.106860 -419.595051 -419.588613 -419.587668 -419.625259  25.658 -1359.069032 -1367.472005 -1375.175933 -1264.126921
16497    gdb_16498                 CC12CC1C1CC2C1       3.50612    2.233330    1.891730   0.1784   77.71 -0.2410  0.0968  0.3378   817.6008  0.179828 -311.835904 -311.829332 -311.828388 -311.865989  28.042 -1919.206156 -1932.858242 -1944.120773 -1784.842046
16498    gdb_16499                 CC12CC1C1CC2O1       3.61103    2.282850    1.921400   1.5781   70.02 -0.2400  0.0919  0.3319   779.7881  0.155605 -347.754709 -347.748272 -347.747328 -347.784771  26.801 -1731.922330 -1743.881396 -1753.957936 -1610.658726
16499    gdb_16500                 CC12CN1C1CC2C1       3.58718    2.315300    1.954020   1.4400   74.27 -0.2257  0.0988  0.3245   787.1226  0.168083 -327.875645 -327.869207 -327.868263 -327.905640  27.250 -1795.539820 -1808.386812 -1819.056347 -1667.496608
16500    gdb_16501                 CC12NC1C1CC2O1       3.73879    2.279020    1.942830   1.5191   66.67 -0.2289  0.0790  0.3079   759.7200  0.143927 -363.796975 -363.790640 -363.789696 -363.826988  26.103 -1609.840454 -1620.974346 -1630.457890 -1494.923476
16501    gdb_16502                 CC12OC1C1CC2C1       3.70926    2.235670    1.931000   1.8497   70.15 -0.2456  0.0926  0.3382   780.2289  0.155465 -347.765802 -347.759395 -347.758451 -347.795849  26.662 -1738.883287 -1750.861179 -1760.937719 -1617.610270
16502    gdb_16503                 CC12OC1C1CC2O1       3.83342    2.267620    1.954380   0.2803   62.62 -0.2364  0.0729  0.3093   744.8226  0.131093 -383.680976 -383.674694 -383.673750 -383.711007  25.473 -1549.320976 -1559.599573 -1568.490121 -1441.152857
16503    gdb_16504                 OC12CC1C1CC2C1       3.58543    2.280180    1.934960   1.1941   70.50 -0.2426  0.0840  0.3266   769.9832  0.156123 -347.758812 -347.752525 -347.751581 -347.788621  26.934 -1734.496999 -1746.550192 -1756.626732 -1613.074635
16504    gdb_16505                 OC12CC1C1CC2O1       3.72816    2.301480    1.953290   2.7659   62.83 -0.2401  0.0758  0.3159   735.8182  0.131755 -383.674890 -383.668729 -383.667785 -383.704678  25.726 -1545.501956 -1555.856482 -1564.747030 -1437.181353
16505    gdb_16506                CC12C=CC3CC1C23       3.72757    2.386750    1.830490   0.3732   75.59 -0.2166  0.0207  0.2373   787.0143  0.155489 -310.644202 -310.637765 -310.636821 -310.674154  26.963 -1799.254046 -1811.213740 -1821.290279 -1678.177439
16506    gdb_16507                CC12C=CC3CC1N23       3.81572    2.463650    1.868230   1.5903   71.62 -0.2108  0.0058  0.2166   761.5508  0.143938 -326.690923 -326.684585 -326.683641 -326.720835  26.094 -1679.967722 -1691.100359 -1700.583903 -1565.243389
16507    gdb_16508                CC12C=CC3OC1C23       3.89046    2.427070    1.873780   1.6113   68.28 -0.2208  0.0019  0.2227   745.7651  0.131073 -346.559053 -346.552791 -346.551846 -346.588924  25.720 -1609.489049 -1619.780824 -1628.670744 -1501.476552
16508    gdb_16509                OC12C=CC3CC1C23       3.77255    2.449160    1.864890   1.3674   67.93 -0.2202  0.0164  0.2367   738.8739  0.131812 -346.565361 -346.559245 -346.558301 -346.594988  25.827 -1613.447376 -1623.830767 -1632.721315 -1505.281767
16509    gdb_16510                OC12C=CC3OC1C23       3.93710    2.490470    1.907700   0.7126   60.68 -0.2193 -0.0031  0.2162   698.0848  0.107408 -382.479079 -382.473152 -382.472208 -382.508600  24.566 -1422.971411 -1431.695669 -1439.400224 -1327.854225
16510    gdb_16511                CC12CC=C3CC1C23       3.72419    2.384550    1.757940   1.0450   78.29 -0.2054 -0.0274  0.1780   797.3248  0.154270 -310.571360 -310.564726 -310.563781 -310.601455  27.501 -1753.545035 -1765.381110 -1775.457022 -1632.558162
16511    gdb_16512                CC12CC=C3CN1C23       3.74501    2.472510    1.810390   0.9254   75.14 -0.2069 -0.0343  0.1726   768.9289  0.142395 -326.607693 -326.601068 -326.600124 -326.637834  26.908 -1627.740148 -1638.692690 -1648.176234 -1513.159515
16512    gdb_16513                CC12CN=C3OC1C23       3.86436    2.464800    1.790570   3.9289   65.45 -0.2171 -0.0546  0.1625   740.5290  0.117209 -362.524239 -362.517672 -362.516728 -362.554409  26.084 -1439.038779 -1448.249984 -1456.547535 -1337.591282
16513    gdb_16514                NC12CN=C3NC1C23       3.88025    2.481200    1.808480   3.4679   66.35 -0.2235 -0.0491  0.1744   729.1758  0.119446 -358.690752 -358.684396 -358.683452 -358.720637  25.991 -1382.652076 -1391.995057 -1400.292609 -1280.665548
16514    gdb_16515                OC12CC=C3CC1C23       3.76932    2.450900    1.788120   1.7037   71.07 -0.2118 -0.0289  0.1828   749.4526  0.130683 -346.495836 -346.489529 -346.488584 -346.525622  26.301 -1569.819813 -1580.083350 -1588.973270 -1461.753978
16515    gdb_16516                OC12CN=C3NC1C23       3.91291    2.501020    1.813590   2.6785   62.74 -0.2303 -0.0515  0.1789   709.4684  0.106757 -378.569857 -378.563699 -378.562755 -378.599569  25.151 -1319.060314 -1327.638989 -1335.343545 -1223.702791
16516    gdb_16517                OC12CN=C3OC1C23       3.93369    2.523880    1.813230   3.0297   58.43 -0.2244 -0.0542  0.1702   694.2352  0.093778 -398.448017 -398.441833 -398.440889 -398.477799  24.793 -1254.875555 -1262.549363 -1269.660923 -1166.299523
16517    gdb_16518                 CC12CCC3CC1C23       3.42475    2.288890    1.770060   0.1917   77.54 -0.2456  0.0956  0.3412   836.5689  0.179571 -311.860085 -311.853274 -311.852330 -311.890451  28.299 -1934.379951 -1947.882062 -1959.144594 -1800.192172
16518    gdb_16519                 CC12CCC3OC1C23       3.59912    2.323560    1.815030   1.7217   70.09 -0.2193  0.0911  0.3105   793.5317  0.155327 -347.777342 -347.770741 -347.769797 -347.807598  26.913 -1746.124741 -1757.980896 -1768.057436 -1624.982874
16519    gdb_16520                 CC12COC3CC1C23       3.57131    2.355430    1.812180   1.6657   70.33 -0.2349  0.0956  0.3305   791.2946  0.155577 -347.779850 -347.773273 -347.772329 -347.810088  26.756 -1747.698534 -1759.569749 -1769.646289 -1626.545371
16520    gdb_16521                 CC12COC3CN1C23       3.65273    2.413160    1.856230   0.6312   66.65 -0.2307  0.0814  0.3120   764.6077  0.143791 -363.817253 -363.810805 -363.809860 -363.847382  25.985 -1622.565082 -1633.628065 -1643.110981 -1507.720894
16521    gdb_16522                 CC12OCC3CC1C23       3.58163    2.405620    1.856840   1.4632   70.57 -0.2214  0.0973  0.3187   783.3814  0.155377 -347.780695 -347.774127 -347.773182 -347.810903  26.811 -1748.228779 -1760.105642 -1770.181554 -1627.056791
16522    gdb_16523                 CC12OCC3OC1C23       3.75723    2.443060    1.893500   2.0771   63.31 -0.2138  0.0777  0.2915   743.0299  0.131021 -383.692946 -383.686612 -383.685667 -383.723007  25.398 -1556.832259 -1567.078226 -1575.968146 -1448.682965
16523    gdb_16524                 OC12CCC3CC1C23       3.46426    2.344060    1.798960   1.1689   70.01 -0.2435  0.0774  0.3210   788.7911  0.155948 -347.781701 -347.775188 -347.774244 -347.811789  27.173 -1748.860053 -1760.771429 -1770.847968 -1627.612764
16524    gdb_16525                 OC12CCC3OC1C23       3.63767    2.381220    1.845620   0.7694   62.55 -0.2175  0.0687  0.2863   745.8248  0.131668 -383.697878 -383.691577 -383.690633 -383.727858  25.780 -1559.927133 -1570.193808 -1579.084355 -1451.727011
16525    gdb_16526                 OC12CCN3CC1C23       3.63574    2.383420    1.845250   2.0846   66.41 -0.2179  0.0707  0.2886   758.7435  0.144414 -363.811931 -363.805620 -363.804676 -363.841842  26.174 -1619.225479 -1630.374431 -1639.857975 -1504.244495
16526    gdb_16527                 OC12COC3CC1C23       3.61305    2.414890    1.842830   1.9544   62.91 -0.2383  0.0626  0.3009   743.7568  0.131892 -383.699510 -383.693239 -383.692295 -383.729447  25.640 -1560.951228 -1571.236728 -1580.127275 -1452.724123
16527    gdb_16528                 CC1C(C)C2CCC12       2.68210    2.104350    1.608920   0.1736   80.56 -0.2577  0.0751  0.3327   942.0269  0.201246 -313.048603 -313.040445 -313.039501 -313.080983  32.053 -2052.334073 -2066.768035 -2079.216559 -1906.039135
16528    gdb_16529                 CC1C(C)C2OCC12       2.70699    2.237710    1.675790   1.7303   73.68 -0.2380  0.0723  0.3102   887.6602  0.177433 -348.973994 -348.966071 -348.965127 -349.006259  30.317 -1869.183021 -1881.986715 -1893.249246 -1735.930857
16529    gdb_16530                 CC1C(O)C2CCC12       2.76453    2.141470    1.655710   1.5072   73.20 -0.2501  0.0576  0.3077   888.3595  0.177854 -348.976177 -348.968286 -348.967341 -349.008176  30.792 -1870.552873 -1883.376647 -1894.638551 -1737.133792
16530    gdb_16531                 CC1C(O)C2COC12       2.85879    2.259560    1.743110   1.2203   66.57 -0.2466  0.0582  0.3048   832.9269  0.154124 -384.900923 -384.893318 -384.892374 -384.933063  28.905 -1686.997078 -1698.222587 -1708.299126 -1566.781414
16531    gdb_16532                 CC1C(O)C2OCC12       2.81101    2.306980    1.751960   2.4567   66.33 -0.2452  0.0562  0.3015   828.9734  0.154665 -384.903330 -384.895972 -384.895028 -384.934976  28.349 -1688.507492 -1699.887996 -1709.964535 -1567.981839
16532    gdb_16533                   CC1C2OCC2N1C       2.92870    2.180190    1.495500   1.9815   72.06 -0.2114  0.0756  0.2871   909.4676  0.165106 -365.012707 -365.004824 -365.003880 -365.044670  29.701 -1744.871606 -1756.811219 -1767.480755 -1617.807308
16533    gdb_16534                 OC1C(O)C2CCC12       2.86954    2.245140    1.756160   1.8807   66.32 -0.2470  0.0491  0.2962   825.3321  0.154934 -384.905694 -384.898302 -384.897358 -384.937516  28.871 -1689.990924 -1701.350091 -1711.426631 -1569.575712
16534    gdb_16535                 OC1C(O)C2OCC12       3.02272    2.303630    1.821260   2.5447   59.59 -0.2430  0.0423  0.2853   776.5158  0.130979 -420.824561 -420.817457 -420.816513 -420.855945  27.144 -1502.746003 -1512.508161 -1521.398708 -1395.170880
16535    gdb_16536                  CC1C2CCC2C1=O       2.82911    2.208330    1.544230   2.8036   71.40 -0.2325 -0.0170  0.2155   883.8442  0.153832 -347.801290 -347.793685 -347.792740 -347.833491  28.595 -1761.152327 -1772.378463 -1782.454375 -1641.230964
16536    gdb_16537                  CC1C2CCN2C1=O       2.97111    2.285570    1.606880   3.5521   67.85 -0.2369  0.0003  0.2372   845.3815  0.143152 -363.856193 -363.848921 -363.847977 -363.887706  27.275 -1647.000282 -1657.546198 -1667.029742 -1533.024567
16537    gdb_16538                  CC1C2COC2C1=O       2.90485    2.277650    1.587440   3.7131   64.50 -0.2314 -0.0329  0.1985   836.6250  0.130125 -383.715951 -383.708647 -383.707703 -383.747777  26.839 -1571.268103 -1580.905387 -1589.795934 -1464.226363
16538    gdb_16539                  CC1C2OCC2C1=O       2.89594    2.318120    1.596100   2.0372   64.47 -0.2438 -0.0280  0.2158   831.3588  0.130011 -383.723029 -383.715732 -383.714787 -383.754768  26.852 -1575.709612 -1585.351288 -1594.241208 -1468.613278
16539    gdb_16540                  CC1N2CCC2C1=O       2.87383    2.301150    1.575460   1.7501   67.88 -0.2276 -0.0260  0.2016   853.7120  0.142153 -363.833885 -363.826386 -363.825442 -363.866070  27.739 -1633.001811 -1643.405283 -1652.888826 -1519.447783
16540    gdb_16541                  CN1C2CCC2C1=O       3.13520    2.183600    1.524670   3.6630   69.29 -0.2355  0.0331  0.2686   865.6111  0.143245 -363.871835 -363.864397 -363.863452 -363.903674  27.357 -1656.815778 -1667.257528 -1676.740444 -1543.044631
16541    gdb_16542                  CN1C2COC2C1=N       3.16305    2.252940    1.551510   4.3079   67.24 -0.2255  0.0204  0.2460   838.7366  0.131012 -379.878023 -379.870630 -379.869686 -379.909992  26.776 -1512.094632 -1521.675440 -1530.565987 -1404.782435
16542    gdb_16543                  CN1C2COC2C1=O       3.27069    2.205330    1.539620   4.4593   62.38 -0.2389  0.0107  0.2496   826.3536  0.119312 -399.784817 -399.777672 -399.776727 -399.816397  25.682 -1465.877967 -1474.725844 -1483.022768 -1365.059233
16543    gdb_16544                  OC1C2CCC2C1=O       2.95338    2.266870    1.619450   1.9811   64.14 -0.2414 -0.0317  0.2097   822.0333  0.130280 -383.724265 -383.716895 -383.715951 -383.756131  27.321 -1576.485213 -1586.081081 -1594.971628 -1469.468573
16544    gdb_16545                  OC1C2CCN2C1=O       3.07449    2.368640    1.687260   2.2596   60.63 -0.2428 -0.0159  0.2268   783.8533  0.119585 -399.777434 -399.770392 -399.769448 -399.808805  25.980 -1461.245068 -1470.157578 -1478.455130 -1360.295185
16545    gdb_16546                  OC1C2COC2C1=O       2.99570    2.357090    1.655240   2.5382   57.35 -0.2379 -0.0466  0.1912   778.4909  0.106391 -419.637499 -419.630345 -419.629401 -419.669262  25.666 -1385.705534 -1393.659211 -1401.363766 -1291.739199
16546    gdb_16547                  OC1C2OCC2C1=O       2.89080    2.440300    1.644770   3.0998   57.12 -0.2387 -0.0409  0.1978   778.7631  0.107007 -419.644029 -419.637259 -419.636315 -419.675237  25.154 -1389.803168 -1397.997808 -1405.702364 -1295.488565
16547    gdb_16548                 C1C2CC=CC1C=C2       3.09294    2.678680    2.130120   0.1830   75.37 -0.2227  0.0113  0.2340   743.9150  0.157848 -310.684964 -310.679046 -310.678102 -310.714439  25.426 -1824.832568 -1837.117939 -1847.194478 -1703.456639
16548    gdb_16549                 C1C2OC=NC1C=C2       3.28574    2.879530    2.330400   1.9688   63.45 -0.2428 -0.0063  0.2365   664.5889  0.123014 -362.671676 -362.666257 -362.665313 -362.700813  22.594 -1531.556824 -1541.488409 -1549.785960 -1429.461109
16549    gdb_16550                 C1C=CC2OC1C=C2       3.26467    2.759160    2.192550   1.5789   68.01 -0.2318  0.0007  0.2324   701.5855  0.133406 -346.604420 -346.598683 -346.597738 -346.633807  24.136 -1637.957250 -1648.578467 -1657.468387 -1529.641039
16550    gdb_16551                  C1C2CCCC1C=C2       2.84702    2.566540    2.090460   0.1786   77.56 -0.2311  0.0223  0.2534   789.5323  0.181982 -311.894825 -311.888616 -311.887671 -311.924571  26.792 -1956.179614 -1970.059485 -1981.321389 -1821.602779
16551    gdb_16552                  C1C2CCOC1C=C2       2.96062    2.671530    2.189920   1.4422   70.49 -0.2396  0.0066  0.2462   739.0662  0.158052 -347.811699 -347.805762 -347.804818 -347.841255  25.261 -1767.684068 -1779.956889 -1790.033428 -1646.102944
16552    gdb_16553                  C1C2COCC1C=C2       3.01207    2.630650    2.195490   1.1388   70.84 -0.2303  0.0184  0.2487   738.7575  0.157755 -347.810327 -347.804331 -347.803387 -347.839962  25.238 -1766.823126 -1779.058924 -1789.135463 -1645.291575
16553    gdb_16554                  C1C2OCOC1C=C2       3.08704    2.785410    2.307940   1.7720   63.10 -0.2547 -0.0101  0.2446   688.5307  0.134184 -383.733368 -383.727718 -383.726774 -383.762723  23.678 -1582.197428 -1592.872611 -1601.763158 -1473.605113
16554    gdb_16555                C1CC2OC(C1)C=C2       2.99193    2.645420    2.155950   1.5570   70.40 -0.2339  0.0128  0.2467   745.4598  0.157693 -347.818347 -347.812335 -347.811391 -347.847985  25.465 -1771.855748 -1784.081506 -1794.158045 -1650.326080
16555    gdb_16556                C1CC2OC(O1)C=C2       3.11046    2.771120    2.264760   2.2448   62.98 -0.2521 -0.0007  0.2514   694.8175  0.133897 -383.740073 -383.734366 -383.733422 -383.769500  23.805 -1586.404875 -1597.044290 -1605.934838 -1477.857741
16556    gdb_16557                  C1OCC2OC1C=C2       3.16499    2.711120    2.261760   0.8092   63.70 -0.2302  0.0080  0.2381   696.0533  0.133404 -383.731289 -383.725491 -383.724547 -383.760805  23.933 -1580.892836 -1591.475148 -1600.365696 -1472.401550
16557    gdb_16558                  C1CC2CC1CC=C2       2.96266    2.486990    1.990580   0.2318   78.04 -0.2320  0.0297  0.2617   802.2580  0.181859 -311.901271 -311.894915 -311.893970 -311.931364  26.818 -1960.224537 -1974.012165 -1985.274069 -1825.865447
16558    gdb_16559                  C1CC2CC1OC=N2       3.13979    2.675050    2.150680   2.1721   66.45 -0.2436  0.0259  0.2695   721.9737  0.146774 -363.892222 -363.886319 -363.885375 -363.922011  24.169 -1669.608804 -1681.013780 -1690.497323 -1554.551264
16559    gdb_16560                  C1CC2OC1CC=C2       3.14174    2.551200    2.046800   1.4144   70.81 -0.2375  0.0210  0.2586   758.6356  0.157803 -347.825305 -347.819185 -347.818241 -347.855227  25.382 -1776.221955 -1788.379942 -1798.456482 -1654.870500
16560    gdb_16561                  C1OC2CC1C=CC2       3.08677    2.592330    2.071450   1.3882   71.33 -0.2349  0.0220  0.2569   752.9605  0.157805 -347.823999 -347.817927 -347.816983 -347.853816  25.280 -1775.402429 -1787.590536 -1797.667075 -1653.985085
16561    gdb_16562                  C1OC2CC1CC=C2       3.10466    2.557090    2.059340   1.7109   70.76 -0.2338  0.0144  0.2482   754.8982  0.157819 -347.820916 -347.814810 -347.813866 -347.850827  25.289 -1773.467818 -1785.634590 -1795.711130 -1652.109460
16562    gdb_16563                  C1OC2CC1N=CO2       3.29775    2.784660    2.236860   1.7789   59.31 -0.2550  0.0146  0.2696   674.3181  0.122918 -399.818815 -399.813240 -399.812296 -399.848310  22.476 -1487.212018 -1497.045084 -1505.342635 -1385.084928
16563    gdb_16564                  C1OC2CC=CC1O2       3.27124    2.671480    2.128060   1.2822   64.07 -0.2434  0.0115  0.2550   710.3673  0.133706 -383.750621 -383.744773 -383.743829 -383.780314  23.790 -1593.023840 -1603.574777 -1612.465324 -1484.643623
16564    gdb_16565                  C1OC2OC1CC=C2       3.29521    2.629660    2.122460   1.8724   63.39 -0.2424  0.0072  0.2495   711.4020  0.133796 -383.748094 -383.742241 -383.741296 -383.777828  23.764 -1591.438125 -1601.985924 -1610.875844 -1483.083636
16565    gdb_16566                   C1CC2CC1CCC2       2.71685    2.406810    1.969720   0.0177   79.56 -0.2861  0.0753  0.3614   846.0212  0.205785 -313.109072 -313.102462 -313.101518 -313.139291  28.268 -2090.278915 -2105.684261 -2118.132784 -1942.627929
16566    gdb_16567                   C1CC2CC1CCO2       2.82479    2.504570    2.056020   1.3805   72.71 -0.2374  0.0760  0.3134   794.3513  0.181744 -349.028503 -349.022164 -349.021220 -349.058508  26.802 -1903.387909 -1917.185577 -1928.448109 -1768.717575
16567    gdb_16568                   C1CC2CC1COC2       2.85942    2.477310    2.075520   1.2754   72.97 -0.2452  0.0783  0.3235   792.5343  0.181782 -349.027797 -349.021416 -349.020471 -349.057928  26.626 -1902.944888 -1916.716200 -1927.978104 -1768.353620
16568    gdb_16569                   C1CC2CC1OCO2       2.93934    2.617600    2.157210   1.8867   65.54 -0.2533  0.0768  0.3301   742.4600  0.157919 -384.953126 -384.947112 -384.946168 -384.982857  25.198 -1719.754930 -1731.978806 -1742.055345 -1598.027597
16569    gdb_16570                   C1CC2CCCC1O2       2.85977    2.469220    2.022870   1.4025   72.43 -0.2378  0.0766  0.3144   802.0773  0.181859 -349.036021 -349.029627 -349.028683 -349.066143  26.819 -1908.105522 -1921.868677 -1933.131208 -1773.508606
16570    gdb_16571                   C1CC2COCC1O2       3.00823    2.541660    2.129060   0.7044   65.89 -0.2319  0.0826  0.3145   749.9238  0.157844 -384.952365 -384.946194 -384.945250 -384.982406  25.184 -1719.277396 -1731.402753 -1741.479292 -1597.744591
16571    gdb_16572                   C1CC2OC1CCO2       2.97685    2.582990    2.116230   2.1224   65.23 -0.2498  0.0770  0.3268   750.2047  0.158073 -384.960439 -384.954366 -384.953422 -384.990312  25.156 -1724.343904 -1736.530756 -1746.607296 -1602.705677
16572    gdb_16573                   C1OC2CC1CCC2       2.83066    2.497450    2.046020   1.5324   72.75 -0.2377  0.0781  0.3158   796.8186  0.181827 -349.032105 -349.025736 -349.024792 -349.062171  26.715 -1905.648197 -1919.427039 -1930.689571 -1771.016141
16573    gdb_16574                   C1OC2CC1CCO2       2.95566    2.610040    2.142050   2.3341   65.63 -0.2492  0.0793  0.3284   744.7924  0.158120 -384.958391 -384.952355 -384.951410 -384.988188  25.045 -1723.058765 -1735.268835 -1745.344747 -1601.372848
16574    gdb_16575                   C1OC2CC1COC2       2.99331    2.551260    2.135890   2.1163   66.18 -0.2392  0.0793  0.3186   747.2584  0.157700 -384.947629 -384.941489 -384.940545 -384.977567  25.116 -1716.305513 -1728.450323 -1738.526862 -1594.708074
16575    gdb_16576                   C1OC2CC1OCC2       2.94349    2.595390    2.135040   0.8002   65.90 -0.2411  0.0825  0.3236   746.5108  0.157775 -384.949998 -384.943905 -384.942961 -384.979846  25.252 -1717.792082 -1729.966384 -1740.042924 -1596.138167
16576    gdb_16577                   C1OC2CCCC1O2       2.98235    2.572050    2.104300   1.5630   65.59 -0.2473  0.0825  0.3298   752.9939  0.157837 -384.962193 -384.956039 -384.955094 -384.992161  25.217 -1725.444555 -1737.580579 -1747.656491 -1603.865941
16577    gdb_16578                   C1OC2COCC1O2       3.15363    2.625720    2.195340   1.1868   59.02 -0.2433  0.0858  0.3291   704.6653  0.133704 -420.875167 -420.869250 -420.868306 -420.904998  23.605 -1534.501723 -1545.008734 -1553.899282 -1425.952079
16578    gdb_16579              CC1C2C(C)C(=O)N12       2.57128    2.163900    1.778830   3.8431   67.89 -0.2407 -0.0082  0.2325   853.7694  0.141486 -363.848505 -363.840615 -363.839671 -363.880504  29.213 -1642.175993 -1652.334108 -1661.817652 -1528.505247
16579    gdb_16580                CC1C2C(N2C)C1=O       3.19334    1.892120    1.523660   2.3746   69.14 -0.2261 -0.0202  0.2059   898.1506  0.140960 -363.831179 -363.823219 -363.822275 -363.863380  29.283 -1631.303772 -1641.417962 -1650.901505 -1517.759783
16580    gdb_16581              CC1C2C(O)C(=N)N12       2.59807    2.206870    1.820550   3.1314   65.48 -0.2424 -0.0019  0.2405   820.5905  0.130374 -379.870924 -379.863282 -379.862338 -379.902583  28.710 -1507.639946 -1517.064503 -1525.955051 -1400.133221
16581    gdb_16582              CC1C2C(O)C(=O)N12       2.60817    2.269230    1.851280   2.7227   60.95 -0.2399 -0.0173  0.2227   796.9507  0.117911 -399.771663 -399.764063 -399.763119 -399.803336  27.963 -1457.623713 -1466.186074 -1474.483625 -1356.863338
16582    gdb_16583                CC1C2C(O)C2C1=O       2.63630    2.178160    1.732010   2.8495   65.11 -0.2364 -0.0102  0.2262   834.6424  0.129545 -383.726520 -383.718864 -383.717920 -383.758244  28.745 -1577.900246 -1587.316646 -1596.207193 -1470.794500
16583    gdb_16584                CC1C2C1C(=O)C2C       3.13227    1.808160    1.481080   3.2223   72.54 -0.2340 -0.0076  0.2263   937.3896  0.153059 -347.802642 -347.794621 -347.793677 -347.834810  30.088 -1762.000719 -1772.965811 -1783.042351 -1642.058649
16584    gdb_16585                CC1C2C1C(=O)C2O       3.31638    1.802680    1.499470   2.7988   65.34 -0.2407 -0.0171  0.2236   888.8580  0.129496 -383.723152 -383.715394 -383.714450 -383.755209  28.818 -1575.786796 -1585.139190 -1594.029737 -1468.890010
16585    gdb_16586                CC1C2C1C(=O)N2C       2.79481    2.057490    1.742840   3.6797   69.06 -0.2314  0.0169  0.2483   857.1228  0.141837 -363.857628 -363.849725 -363.848781 -363.889696  29.027 -1647.900757 -1658.050715 -1667.534259 -1534.273310
16586    gdb_16587                CC1C2N1C(C)C2=O       3.11377    1.893960    1.534470   2.3557   69.22 -0.2385 -0.0230  0.2155   901.7822  0.141193 -363.840400 -363.832521 -363.831577 -363.872388  29.323 -1637.090032 -1647.255051 -1656.738594 -1523.412384
16587    gdb_16588                CN1C2C(O)C2C1=O       2.85951    2.185480    1.819590   3.1045   61.82 -0.2356  0.0112  0.2467   796.0467  0.118404 -399.781694 -399.774145 -399.773201 -399.813396  27.626 -1463.918256 -1472.512619 -1480.810171 -1363.176079
16588    gdb_16589                CN1C2C1C(=O)C2O       3.35397    1.895990    1.546580   1.7107   61.99 -0.2342 -0.0294  0.2048   849.2583  0.117394 -399.750745 -399.743030 -399.742086 -399.782868  28.029 -1444.497480 -1452.987677 -1461.285228 -1344.019484
16589    gdb_16590                OC1C2C1C(=O)C2O       3.33834    1.880180    1.542960   2.8352   58.15 -0.2401 -0.0171  0.2230   831.9012  0.105952 -419.647709 -419.640269 -419.639325 -419.679536  27.477 -1392.112401 -1399.886610 -1407.591166 -1298.186227
16590    gdb_16591                 CC1C2C(C1O)N2C       3.38078    1.720590    1.427190   1.0740   71.33 -0.2261  0.0621  0.2882   954.5334  0.164620 -365.006922 -364.998588 -364.997644 -365.039184  31.591 -1741.241466 -1752.898073 -1763.567609 -1614.364794
16591    gdb_16592               CC1C2C(O)C(C)N12       2.43508    2.118110    1.915990   1.8527   71.09 -0.2235  0.0594  0.2829   867.2146  0.165200 -365.010752 -365.002479 -365.001535 -365.042750  31.609 -1743.644826 -1755.339711 -1766.009246 -1616.602491
16592    gdb_16593                 CC1C2C(O)C2C1C       2.42364    2.075860    1.858550   1.4156   74.28 -0.2435  0.0728  0.3163   894.0166  0.176915 -348.973440 -348.965146 -348.964202 -349.005340  32.314 -1868.835381 -1881.406269 -1892.668800 -1735.354177
16593    gdb_16594                 CC1C2C(O)C2C1O       2.52045    2.167750    1.984220   2.6774   66.73 -0.2354  0.0583  0.2936   827.6985  0.153924 -384.904884 -384.897134 -384.896190 -384.936291  30.444 -1689.482641 -1700.617161 -1710.693700 -1568.807013
16594    gdb_16595                 CC1C2C1C(C)C2C       3.17778    1.639270    1.363860   0.0848   82.02 -0.2437  0.0893  0.3329  1046.8520  0.200054 -313.049373 -313.040691 -313.039747 -313.081848  33.685 -2052.817255 -2066.922402 -2079.370926 -1906.581930
16595    gdb_16596                 CC1C2C1C(O)C2C       3.30585    1.650970    1.390970   1.5874   74.75 -0.2421  0.0708  0.3129   994.3520  0.176654 -348.974811 -348.966409 -348.965465 -349.007081  32.397 -1869.695696 -1882.198813 -1893.461344 -1736.446670
16596    gdb_16597                 CC1C2C1C(O)C2O       3.53907    1.665240    1.430320   1.4262   67.52 -0.2437  0.0611  0.3048   937.0883  0.153616 -384.902121 -384.894190 -384.893246 -384.933952  30.621 -1687.748834 -1698.769774 -1708.846314 -1567.339269
16597    gdb_16598                 CN1C2C1C(O)C2O       3.62192    1.734520    1.467750   1.9135   64.15 -0.2269  0.0530  0.2799   898.3881  0.141629 -400.933187 -400.925353 -400.924408 -400.964967  29.786 -1558.638857 -1568.831486 -1578.314402 -1444.574664
16598    gdb_16599                 OC1C2C1C(O)C2O       3.57709    1.731450    1.475880   0.7991   60.16 -0.2410  0.0609  0.3019   875.7284  0.130226 -420.827422 -420.819889 -420.818944 -420.858887  29.164 -1504.541306 -1514.034262 -1522.924182 -1397.017012
16599    gdb_16600                 N=C1N2CC2CC1=O       3.38476    2.366180    1.541590   3.7801   63.17 -0.2465 -0.0780  0.1684   790.4178  0.108502 -378.718965 -378.712533 -378.711589 -378.749680  24.532 -1412.626925 -1421.033664 -1428.738219 -1317.898794
16600    gdb_16601                 N=C1NC2CC2C1=O       3.32966    2.340690    1.548580   5.7706   64.37 -0.2414 -0.0543  0.1871   794.8327  0.109093 -378.730990 -378.724558 -378.723614 -378.761516  25.013 -1420.172721 -1428.579459 -1436.284015 -1325.325991
16601    gdb_16602                 N=C1OC2CC2C1=O       3.35218    2.411300    1.563030   4.7345   60.44 -0.2562 -0.0681  0.1881   773.9623  0.096381 -398.607301 -398.601059 -398.600115 -398.637762  23.849 -1354.827699 -1362.465111 -1369.576671 -1266.677745
16602    gdb_16603                 O=C1CC2CC2C1=O       3.19712    2.303530    1.529370   4.9289   61.96 -0.2316 -0.0820  0.1496   804.4733  0.107660 -382.565752 -382.559209 -382.558264 -382.596613  24.882 -1477.359499 -1485.697211 -1493.401139 -1383.083174
16603    gdb_16604                 O=C1CC2CN2C1=O       3.33851    2.384660    1.532870   5.0373   58.37 -0.2438 -0.0887  0.1551   779.2669  0.095765 -398.608293 -398.601827 -398.600883 -398.639348  24.009 -1355.450188 -1362.947038 -1370.058597 -1267.672974
16604    gdb_16605                 O=C1CC2NC2C1=O       3.22657    2.355970    1.548040   5.5207   58.27 -0.2336 -0.0847  0.1489   781.6076  0.096079 -398.602659 -398.596216 -398.595272 -398.633465  24.169 -1351.914802 -1359.426085 -1366.537644 -1263.981339
16605    gdb_16606                 O=C1CC2OC2C1=O       3.25257    2.398550    1.559550   4.4623   54.71 -0.2442 -0.0959  0.1483   761.7475  0.083389 -418.483318 -418.476985 -418.476041 -418.514086  23.316 -1289.298189 -1295.989945 -1302.508509 -1208.078444
16606    gdb_16607                 O=C1CN2CC2C1=O       3.30092    2.344580    1.543220   3.6339   59.10 -0.2344 -0.0952  0.1391   779.6379  0.095720 -398.595926 -398.589533 -398.588588 -398.626636  23.999 -1347.689784 -1355.232442 -1362.343374 -1259.696080
16607    gdb_16608                 O=C1NC2CC2C1=O       3.34822    2.343650    1.541450   5.9242   59.12 -0.2379 -0.0656  0.1723   780.0014  0.096968 -398.633151 -398.626835 -398.625891 -398.663645  24.126 -1371.048807 -1378.639783 -1385.751343 -1282.919560
16608    gdb_16609                 O=C1OC2CC2C1=O       3.37643    2.415700    1.565640   5.2895   55.16 -0.2580 -0.0837  0.1742   757.5461  0.084216 -418.505647 -418.499536 -418.498592 -418.536033  22.963 -1303.309838 -1310.140901 -1316.659464 -1221.850384
16609    gdb_16610                CC1=C(C)C2CC2C1       2.95327    2.074580    1.371660   0.1309   81.73 -0.2080  0.0341  0.2421   972.0753  0.177380 -311.884616 -311.876572 -311.875628 -311.916511  31.164 -1949.773374 -1962.501767 -1973.764299 -1816.545056
16610    gdb_16611                CC1=C(C)C2NC2C1       2.99411    2.095820    1.376310   1.3435   78.30 -0.2145  0.0276  0.2420   952.0378  0.165993 -327.923589 -327.915678 -327.914734 -327.955418  30.351 -1825.625111 -1837.547782 -1848.217318 -1698.732751
16611    gdb_16612                CC1=C(C)C2OC2C1       3.01387    2.114470    1.382970   1.9419   74.03 -0.2242  0.0145  0.2387   932.7744  0.153162 -347.807459 -347.799617 -347.798673 -347.839296  29.657 -1765.023430 -1776.100846 -1786.177386 -1644.873654
16612    gdb_16613                 CC1=CC2CC2C1=O       3.44310    2.124670    1.468830   3.2387   71.32 -0.2354 -0.0447  0.1907   864.0288  0.131135 -346.633145 -346.626019 -346.625075 -346.664461  27.022 -1655.982446 -1665.732053 -1674.622601 -1548.876700
16613    gdb_16614                 CC1=CC2CN2C1=O       3.57031    2.213830    1.509070   4.0796   67.77 -0.2482 -0.0471  0.2011   829.4758  0.119514 -362.679937 -362.672981 -362.672037 -362.711143  25.960 -1536.740676 -1545.707779 -1554.005331 -1435.943277
16614    gdb_16615                 CC1=CC2NC2C1=O       3.48432    2.149450    1.474770   3.4189   67.61 -0.2333 -0.0531  0.1802   844.6048  0.119534 -362.666033 -362.658990 -362.658046 -362.697313  26.337 -1528.015790 -1536.928301 -1545.225852 -1427.264828
16615    gdb_16616                 CC1=CC2OC2C1=O       3.50477    2.172010    1.482110   3.1295   63.23 -0.2447 -0.0683  0.1764   825.7705  0.106741 -382.544915 -382.537950 -382.537006 -382.576177  25.639 -1464.284094 -1472.356997 -1480.061553 -1370.259400
16616    gdb_16617                 NC1=NC2CC2C1=O       3.51733    2.287370    1.540960   0.6853   64.09 -0.2286 -0.0551  0.1734   795.1590  0.108919 -378.744876 -378.738240 -378.737296 -378.775344  25.936 -1428.886311 -1437.165037 -1444.869593 -1334.003185
16617    gdb_16618                  CC1=CC2CC2C1O       3.18585    2.114830    1.472870   1.4232   73.00 -0.2252  0.0166  0.2419   892.0622  0.154360 -347.803744 -347.796154 -347.795210 -347.835157  29.619 -1762.692234 -1773.927782 -1784.004322 -1642.276394
16618    gdb_16619                  CC1=CC2NC2C1O       3.30671    2.156030    1.514400   2.2451   69.35 -0.2308  0.0093  0.2401   859.7706  0.143435 -363.845255 -363.838015 -363.837071 -363.876400  28.300 -1640.136589 -1650.702585 -1660.186129 -1525.929951
16619    gdb_16620                  CC1=CC2OC2C1O       3.32667    2.181670    1.524270   1.9900   65.20 -0.2444 -0.0058  0.2386   840.6107  0.130552 -383.726766 -383.719563 -383.718619 -383.757949  27.682 -1578.054613 -1587.755275 -1596.645822 -1470.609385
16620    gdb_16621                  CC1C2CC2C=C1C       3.06925    2.091770    1.440440   0.2879   80.36 -0.2154  0.0285  0.2439   940.8277  0.177760 -311.878537 -311.870719 -311.869775 -311.910092  30.866 -1945.958747 -1958.828957 -1970.091488 -1812.517076
16621    gdb_16622                  CC1C2NC2C=C1C       3.12782    2.127760    1.460640   1.3504   76.88 -0.2221  0.0211  0.2432   915.1936  0.166411 -327.918134 -327.910451 -327.909507 -327.949626  30.022 -1822.202050 -1834.267793 -1844.937328 -1695.098219
16622    gdb_16623                  CC1C2OC2C=C1C       3.15565    2.155700    1.474580   1.9838   72.62 -0.2338  0.0071  0.2409   893.6475  0.153614 -347.802220 -347.794610 -347.793666 -347.833718  29.298 -1761.735910 -1772.958909 -1783.035448 -1641.373409
16623    gdb_16624                  CC1C2CC2CC1=O       2.94966    2.265430    1.511240   2.7443   70.63 -0.2381 -0.0157  0.2224   875.5479  0.154467 -347.831664 -347.824312 -347.823367 -347.863145  28.563 -1780.212285 -1791.597181 -1801.673093 -1659.839116
16624    gdb_16625                  CC1C2CC2NC1=O       3.09112    2.291380    1.532200   3.5171   67.53 -0.2367  0.0266  0.2633   848.0754  0.144016 -363.899386 -363.892276 -363.891331 -363.930512  27.751 -1674.104278 -1684.751851 -1694.234767 -1559.885718
16625    gdb_16626                  CC1C2CC2OC1=N       3.05313    2.358540    1.551460   2.8207   68.31 -0.2484  0.0250  0.2735   844.3286  0.143567 -363.871705 -363.864669 -363.863725 -363.902822  27.475 -1656.734202 -1667.428210 -1676.911753 -1542.509993
16626    gdb_16627                  CC1C2CC2OC1=O       3.10028    2.355120    1.557120   4.0969   63.39 -0.2678  0.0088  0.2766   826.3280  0.131371 -383.774206 -383.767310 -383.766366 -383.805221  26.530 -1607.823640 -1617.716947 -1626.607494 -1500.272990
16627    gdb_16628                  CC1C2CN2CC1=O       3.03151    2.292270    1.531620   1.8404   67.15 -0.2285 -0.0250  0.2035   850.0809  0.142749 -363.865510 -363.858287 -363.857343 -363.896918  27.635 -1652.846783 -1663.423448 -1672.906991 -1538.805180
16628    gdb_16629                  CC1C2NC2CC1=O       2.99047    2.326550    1.529990   3.9115   67.49 -0.2378 -0.0123  0.2256   850.5603  0.143155 -363.874449 -363.867264 -363.866320 -363.905816  27.708 -1658.456086 -1669.056596 -1678.540139 -1544.388755
16629    gdb_16630                  CC1C2OC2CC1=O       3.01998    2.359340    1.540820   2.9017   63.66 -0.2469 -0.0208  0.2261   830.7946  0.130328 -383.757844 -383.750719 -383.749774 -383.789274  26.948 -1597.556338 -1607.305945 -1616.195865 -1490.266104
16630    gdb_16631                  CC1N2CC2CC1=O       2.98095    2.377460    1.548810   1.7205   67.20 -0.2265 -0.0245  0.2020   842.4429  0.142593 -363.867318 -363.860093 -363.859149 -363.898681  27.739 -1653.981320 -1664.556729 -1674.040272 -1539.911479
16631    gdb_16632                  CN1C2CC2CC1=O       3.23797    2.241070    1.491700   3.5675   68.74 -0.2274  0.0317  0.2591   859.5647  0.143697 -363.896429 -363.889170 -363.888226 -363.927873  27.474 -1672.248734 -1682.802808 -1692.286351 -1558.229721
16632    gdb_16633                  CN1C2CC2NC1=O       3.31138    2.327090    1.544880   3.7321   64.82 -0.2229  0.0570  0.2799   824.5842  0.132361 -379.951665 -379.944470 -379.943526 -379.983025  27.093 -1558.305650 -1568.010704 -1576.901252 -1450.611300
16633    gdb_16634                  CN1C2CC2OC1=O       3.35643    2.368790    1.555880   4.6984   61.05 -0.2396  0.0532  0.2928   806.5940  0.119875 -399.827973 -399.821024 -399.820080 -399.859243  25.716 -1492.958745 -1501.929614 -1510.227165 -1391.945484
16634    gdb_16635                  NC1C2CC2OC1=O       3.13103    2.390140    1.577360   3.2703   59.71 -0.2443  0.0017  0.2460   799.2582  0.120694 -399.815990 -399.809215 -399.808271 -399.846894  25.999 -1485.439305 -1494.519360 -1502.816912 -1384.196375
16635    gdb_16636                  OC1C2CC2CC1=O       3.08815    2.315870    1.581310   2.7294   63.47 -0.2518 -0.0310  0.2207   816.4847  0.131285 -383.755229 -383.748343 -383.747399 -383.786216  26.896 -1595.915402 -1605.814984 -1614.705531 -1488.347182
16636    gdb_16637                  OC1C2CC2NC1=O       3.24887    2.340230    1.589690   3.3638   60.42 -0.2447  0.0110  0.2557   792.5521  0.120859 -399.822635 -399.815960 -399.815016 -399.853422  26.029 -1489.609102 -1498.751908 -1507.049460 -1388.292754
16637    gdb_16638                  OC1C2CC2OC1=N       3.20313    2.407310    1.607010   2.3182   61.16 -0.2608  0.0104  0.2712   789.3741  0.120194 -399.795329 -399.788647 -399.787703 -399.826210  25.960 -1472.474341 -1481.612755 -1489.910306 -1371.216979
16638    gdb_16639                  OC1C2CC2OC1=O       3.24121    2.410220    1.611690   3.1042   56.39 -0.2700 -0.0065  0.2635   772.3636  0.107996 -419.695514 -419.688959 -419.688015 -419.726313  25.027 -1422.110469 -1430.440023 -1438.144579 -1327.539215
16639    gdb_16640                  OC1C2CN2CC1=O       3.17978    2.341750    1.599240   0.9794   60.09 -0.2415 -0.0410  0.2005   792.1629  0.119374 -399.786760 -399.779950 -399.779006 -399.817771  26.088 -1467.097217 -1476.155309 -1484.452861 -1365.921431
16640    gdb_16641                  OC1C2NC2CC1=O       3.01221    2.404720    1.580340   4.5081   60.12 -0.2346 -0.0223  0.2124   799.5158  0.119696 -399.794182 -399.787224 -399.786279 -399.825630  26.418 -1471.754589 -1480.719810 -1489.016734 -1370.853024
16641    gdb_16642                  OC1C2OC2CC1=O       3.16741    2.387630    1.608180   3.4285   56.49 -0.2627 -0.0353  0.2275   776.3566  0.106906 -419.678038 -419.671339 -419.670394 -419.708905  25.416 -1411.144122 -1419.383315 -1427.087243 -1316.615538
16642    gdb_16643                  CC1CC2CC2C1=O       2.82154    2.224090    1.587170   3.0372   70.94 -0.2326 -0.0101  0.2225   871.8385  0.155033 -347.830494 -347.823133 -347.822189 -347.862092  28.405 -1779.478100 -1790.857348 -1800.933887 -1659.178349
16643    gdb_16644                  CC1CC2CN2C1=O       3.28906    2.165570    1.494550   3.6987   67.44 -0.2451 -0.0060  0.2392   864.6471  0.143309 -363.876611 -363.869400 -363.868455 -363.908115  27.400 -1659.812761 -1670.396955 -1679.879871 -1545.831398
16644    gdb_16645                  CC1CC2NC2C1=O       2.78967    2.309620    1.664040   3.3417   67.60 -0.2294 -0.0179  0.2115   837.5671  0.143573 -363.869628 -363.862415 -363.861471 -363.901009  27.635 -1655.430865 -1666.013805 -1675.497348 -1541.372320
16645    gdb_16646                  CC1CC2OC2C1=O       2.80775    2.358050    1.690670   2.9368   63.81 -0.2401 -0.0311  0.2090   814.8815  0.130780 -383.752158 -383.745045 -383.744101 -383.783517  26.834 -1593.988322 -1603.745459 -1612.636007 -1486.653535
16646    gdb_16647                  CC1CN2CC2C1=O       2.92785    2.250350    1.590330   2.1951   67.62 -0.2385 -0.0232  0.2153   848.8056  0.143106 -363.863656 -363.856404 -363.855460 -363.895244  27.542 -1651.683382 -1662.241848 -1671.725392 -1537.754730
16647    gdb_16648                  CC1OC2CC2C1=O       2.97667    2.310790    1.595950   2.0107   64.49 -0.2426 -0.0232  0.2194   829.6906  0.130154 -383.748231 -383.740998 -383.740054 -383.779907  27.224 -1591.524094 -1601.205930 -1610.096478 -1484.388227
16648    gdb_16649                  CN1CC2CC2C1=O       3.37117    2.169930    1.492800   3.7031   68.98 -0.2333  0.0309  0.2642   863.1143  0.144112 -363.898236 -363.890988 -363.890043 -363.929631  27.221 -1673.382643 -1683.943619 -1693.426535 -1559.332882
16649    gdb_16650                  CN1CC2CN2C1=O       3.44195    2.272380    1.537550   4.6584   65.34 -0.2434  0.0339  0.2773   829.0466  0.132389 -379.938489 -379.931374 -379.930430 -379.969826  26.243 -1550.037591 -1559.792846 -1568.683394 -1442.328809
16650    gdb_16651                  CN1CC2NC2C1=O       3.40951    2.198550    1.499550   4.0554   65.62 -0.2321  0.0215  0.2537   843.1565  0.132632 -379.934648 -379.927536 -379.926592 -379.965954  26.458 -1547.627329 -1557.384467 -1566.275014 -1439.899094
16651    gdb_16652                  CN1CC2OC2C1=O       3.42883    2.224830    1.509920   3.9633   61.67 -0.2426  0.0067  0.2493   823.6678  0.119788 -399.815773 -399.808742 -399.807798 -399.847062  25.729 -1485.303135 -1494.222548 -1502.520100 -1384.301797
16652    gdb_16653                  OC1CC2CC2C1=O       2.82733    2.341430    1.710390   2.0587   64.25 -0.2338 -0.0221  0.2117   805.4237  0.131816 -383.754433 -383.747497 -383.746552 -383.785475  26.917 -1595.415905 -1605.284111 -1614.174031 -1487.882197
16653    gdb_16654                  OC1CC2CN2C1=O       3.47779    2.200100    1.525360   3.0495   60.46 -0.2558 -0.0192  0.2366   810.2469  0.120070 -399.800857 -399.794123 -399.793179 -399.831761  25.806 -1475.943211 -1485.048994 -1493.346546 -1374.700282
16654    gdb_16655                  OC1CC2NC2C1=O       3.25508    2.202110    1.508810   3.7365   60.70 -0.2416 -0.0311  0.2105   821.0519  0.119780 -399.789718 -399.782839 -399.781895 -399.820942  26.247 -1468.953388 -1477.968183 -1486.265734 -1367.911262
16655    gdb_16656                  OC1CC2OC2C1=O       3.23642    2.262850    1.537180   3.0609   57.19 -0.2501 -0.0421  0.2081   797.1641  0.107091 -419.671725 -419.664938 -419.663994 -419.702969  25.416 -1407.182657 -1415.366630 -1423.071185 -1312.890645
16656    gdb_16657                  OC1CN2CC2C1=O       2.91547    2.379090    1.721900   1.0079   61.05 -0.2423 -0.0361  0.2062   781.4147  0.119883 -399.787060 -399.780252 -399.779308 -399.817984  26.071 -1467.285469 -1476.344817 -1484.642368 -1366.055090
16657    gdb_16658                 CC1C(O)CC2CN12       2.77513    2.346620    1.731270   2.4482   70.29 -0.2231  0.0668  0.2900   845.3113  0.166786 -365.045771 -365.038213 -365.037269 -365.076993  29.901 -1765.619563 -1777.763117 -1788.432653 -1638.090282
16658    gdb_16659                   CC1C2CC2CC1O       2.77934    2.214070    1.686250   1.4392   73.76 -0.2574  0.0706  0.3280   878.4493  0.178514 -349.007352 -348.999653 -348.998709 -349.038695  30.767 -1890.115466 -1903.059722 -1914.322254 -1756.284739
16659    gdb_16660                   CC1C2CN2CC1O       2.84353    2.246220    1.698450   2.5489   69.99 -0.2239  0.0623  0.2863   854.3338  0.167031 -365.043943 -365.036451 -365.035507 -365.075132  29.725 -1764.472477 -1776.657447 -1787.326982 -1636.922487
16660    gdb_16661                   CC1C2NC2CC1O       2.85604    2.257510    1.748860   3.2007   70.20 -0.2440  0.0697  0.3137   844.9021  0.167852 -365.056398 -365.049162 -365.048217 -365.087369  29.184 -1772.288101 -1784.633713 -1795.302621 -1644.601315
16661    gdb_16662                   CC1C2OC2CC1O       2.90115    2.282780    1.758790   2.6044   66.32 -0.2562  0.0822  0.3384   826.5047  0.154908 -384.939528 -384.932320 -384.931375 -384.970536  28.599 -1711.222063 -1722.696693 -1732.772605 -1590.296059
16662    gdb_16663                   CC1CC2CC2C1C       3.05029    1.955370    1.443520   0.2960   80.35 -0.2572  0.0765  0.3337   972.4324  0.202126 -313.074580 -313.066650 -313.065705 -313.106339  31.971 -2068.634874 -2083.211908 -2095.659804 -1921.950253
16663    gdb_16664                   CC1CC2CC2C1O       3.22809    1.995890    1.500640   1.4388   73.61 -0.2548  0.0660  0.3208   915.9772  0.178413 -349.003273 -348.995553 -348.994609 -349.034902  30.746 -1887.555857 -1900.486935 -1911.749467 -1753.904598
16664    gdb_16665                   CC1CC2NC2C1O       3.23685    2.058030    1.531440   2.9190   70.03 -0.2422  0.0646  0.3069   886.3113  0.167531 -365.050195 -365.042798 -365.041854 -365.081673  29.381 -1768.395663 -1780.640246 -1791.309782 -1641.027024
16665    gdb_16666                   CC1CC2OC2C1C       2.99468    2.094130    1.491930   1.8343   73.36 -0.2535  0.0777  0.3311   920.1402  0.177974 -349.003533 -348.995769 -348.994825 -349.035515  30.376 -1887.719009 -1900.622477 -1911.885009 -1754.289261
16666    gdb_16667                   CC1CC2OC2C1O       3.20105    2.111700    1.546600   2.3926   66.20 -0.2522  0.0703  0.3225   865.4435  0.154679 -384.932659 -384.925285 -384.924340 -384.964254  28.767 -1706.911704 -1718.282167 -1728.358079 -1586.354047
16667    gdb_16668                   CC1CN2CC2C1O       3.31180    2.028750    1.534980   2.2100   70.21 -0.2249  0.0599  0.2848   886.6369  0.166852 -365.039245 -365.031684 -365.030740 -365.070719  29.732 -1761.524440 -1773.666111 -1784.335647 -1634.153290
16668    gdb_16669                   CC1OC2CC2C1C       2.72782    2.270280    1.615500   1.4031   73.25 -0.2241  0.0794  0.3035   893.9001  0.177751 -348.997356 -348.989558 -348.988614 -349.029083  30.714 -1883.842886 -1896.725019 -1907.987550 -1750.253123
16669    gdb_16670                   CC1OC2CC2C1O       3.13763    2.160370    1.561010   1.3891   66.78 -0.2391  0.0695  0.3087   863.2313  0.153725 -384.925245 -384.917485 -384.916541 -384.957225  29.641 -1702.259352 -1713.387597 -1723.464136 -1581.943286
16670    gdb_16671                   OC1CC2CC2C1O       2.87863    2.240180    1.726350   2.6939   66.24 -0.2465  0.0574  0.3039   828.5230  0.155187 -384.934442 -384.926981 -384.926037 -384.965707  29.434 -1708.030552 -1719.346422 -1729.422962 -1587.265818
16671    gdb_16672                   OC1CC2NC2C1O       2.98194    2.295170    1.810460   3.4292   62.70 -0.2405  0.0658  0.3064   789.9445  0.145132 -400.983939 -400.977331 -400.976387 -401.014296  27.110 -1590.486194 -1601.448149 -1610.931692 -1475.529055
16672    gdb_16673                   OC1CC2OC2C1O       3.02615    2.320830    1.820170   2.8431   58.87 -0.2521  0.0749  0.3271   772.1960  0.132147 -420.865746 -420.859157 -420.858212 -420.896136  26.584 -1528.589961 -1538.675286 -1547.565206 -1420.391094
16673    gdb_16674                   OC1CN2CC2C1O       2.95595    2.307190    1.747330   1.0991   62.67 -0.2348  0.0575  0.2922   799.2112  0.144023 -400.970556 -400.963475 -400.962531 -401.001484  27.942 -1582.088241 -1592.753384 -1602.236927 -1467.489410
16674    gdb_16675                 CC1=CC2CC1C2=O       3.45855    1.942180    1.701620   2.5706   71.02 -0.2346  0.0065  0.2411   836.0759  0.130923 -346.600778 -346.593907 -346.592963 -346.631685  26.649 -1635.671862 -1645.581484 -1654.472032 -1528.309465
16675    gdb_16676                 CC1=CC2NC1C2=O       3.45588    1.988100    1.719490   3.3251   67.35 -0.2339  0.0006  0.2344   813.7718  0.119554 -362.638283 -362.631522 -362.630578 -362.669139  25.889 -1510.602416 -1519.691884 -1527.989435 -1409.585389
16676    gdb_16677                 CC1=CC2OC1C2=O       3.62842    1.929220    1.695070   2.6313   63.73 -0.2529 -0.0050  0.2478   807.9988  0.106596 -382.515990 -382.509231 -382.508287 -382.546968  25.364 -1446.133396 -1454.335566 -1462.040122 -1351.930490
16677    gdb_16678                CC1C2CC(=O)C1O2       2.93139    2.262940    1.825800   3.0600   63.60 -0.2311 -0.0194  0.2118   794.1263  0.130960 -383.733680 -383.726900 -383.725956 -383.764516  26.332 -1582.393210 -1592.359308 -1601.249856 -1474.730236
16678    gdb_16679                CC1C2CC1C(=N)O2       4.28891    1.735940    1.622300   3.2046   69.56 -0.2519  0.0336  0.2855   862.0266  0.144186 -363.856813 -363.850128 -363.849184 -363.887383  26.662 -1647.389338 -1658.303602 -1667.787145 -1532.821882
16679    gdb_16680                CC1C2CC1C(=O)C2       3.95694    1.722270    1.579550   3.1819   71.65 -0.2304 -0.0026  0.2277   886.9362  0.155442 -347.816890 -347.810003 -347.809059 -347.847671  27.540 -1770.941467 -1782.618155 -1792.694694 -1650.129042
16680    gdb_16681                CC1C2CC1C(=O)N2       4.32753    1.696620    1.592210   3.8278   68.09 -0.2367  0.0234  0.2602   866.6546  0.144271 -363.874330 -363.867546 -363.866602 -363.904934  27.072 -1658.381413 -1669.233553 -1678.717097 -1543.835292
16681    gdb_16682                CC1C2CC1C(=O)O2       4.32401    1.738020    1.627220   4.5408   64.16 -0.2599  0.0154  0.2753   842.7862  0.132090 -383.758402 -383.751873 -383.750929 -383.788896  25.666 -1597.906488 -1608.030091 -1616.920638 -1490.028906
16682    gdb_16683                  CC1C2CN1CC2=O       4.16055    1.751070    1.612480   2.2355   67.93 -0.2169 -0.0108  0.2061   857.5204  0.143886 -363.843490 -363.836773 -363.835829 -363.874111  26.677 -1639.029035 -1649.923219 -1659.406762 -1524.493582
16683    gdb_16684                CN1C2CC1C(=O)C2       4.03743    1.790700    1.649950   3.4602   68.43 -0.2172 -0.0079  0.2093   849.8103  0.143147 -363.841466 -363.834645 -363.833701 -363.872180  27.004 -1637.758957 -1648.587880 -1658.071423 -1523.281863
16684    gdb_16685                OC1C2CC(=O)C1N2       3.00922    2.285660    1.875710   3.8582   60.62 -0.2281 -0.0101  0.2181   759.9941  0.120153 -399.779328 -399.772755 -399.771810 -399.809897  25.741 -1462.433570 -1471.640382 -1479.937306 -1360.980425
16685    gdb_16686                OC1C2CC(=O)C1O2       3.05538    2.294210    1.885380   3.0731   56.70 -0.2311 -0.0197  0.2113   743.8815  0.107326 -419.659993 -419.653477 -419.652533 -419.690568  25.116 -1399.820722 -1408.174749 -1415.879305 -1305.108906
16686    gdb_16687                OC1C2CC1C(=N)O2       4.44060    1.773220    1.653280   3.3789   62.29 -0.2504  0.0274  0.2778   806.9553  0.120611 -399.780786 -399.774408 -399.773464 -399.811032  25.423 -1463.348478 -1472.677654 -1480.975206 -1361.692647
16687    gdb_16688                OC1C2CC1C(=O)C2       4.14708    1.743680    1.600840   2.1523   64.49 -0.2338 -0.0089  0.2249   833.5995  0.131809 -383.741744 -383.735161 -383.734217 -383.772217  26.333 -1587.453443 -1597.543160 -1606.433708 -1479.562683
16688    gdb_16689                OC1C2CC1C(=O)N2       4.46452    1.735100    1.621350   4.1812   60.96 -0.2427  0.0201  0.2628   811.4191  0.120568 -399.799562 -399.793045 -399.792101 -399.829880  25.948 -1475.130587 -1484.372539 -1492.670091 -1373.519937
16689    gdb_16690                OC1C2CC1C(=O)O2       4.47302    1.775640    1.659230   4.2798   57.05 -0.2622  0.0095  0.2717   787.7978  0.108472 -419.682439 -419.676202 -419.675258 -419.712631  24.445 -1413.905789 -1422.434891 -1430.139447 -1318.953637
16690    gdb_16691                  CC1=CC2CC1C2O       4.09226    1.643350    1.520090   1.3381   73.47 -0.2192  0.0230  0.2422   913.4185  0.154414 -347.774684 -347.767423 -347.766479 -347.805684  28.998 -1744.456822 -1755.898821 -1765.975361 -1623.781821
16691    gdb_16692                  CC1=CC2NC1C2O       4.27290    1.661730    1.533520   2.1962   69.73 -0.2181  0.0115  0.2296   889.4299  0.143767 -363.819836 -363.812917 -363.811973 -363.850621  27.606 -1624.185937 -1634.953364 -1644.436908 -1509.753396
16692    gdb_16693                  CC1=CC2OC1C2O       4.40844    1.664790    1.538190   1.6859   65.85 -0.2365  0.0052  0.2417   874.5270  0.130622 -383.696308 -383.689413 -383.688469 -383.727120  27.144 -1558.941944 -1568.835878 -1577.726426 -1451.263910
16693    gdb_16694                CC1C2CC1C(C)=C2       4.05406    1.611850    1.489940   0.2945   80.67 -0.2111  0.0274  0.2385   968.8065  0.178016 -311.846501 -311.838946 -311.838001 -311.877783  30.181 -1925.855869 -1938.891113 -1950.153017 -1792.242888
16694    gdb_16695                CC1C2OC1C(C)=C2       4.30392    1.635070    1.508010   1.8888   72.89 -0.2242  0.0114  0.2356   930.3778  0.153587 -347.765812 -347.758403 -347.757459 -347.797044  28.937 -1738.889562 -1750.238690 -1760.315230 -1618.360144
16695    gdb_16696                 CC1C2CC(C)C1O2       2.63913    2.277980    1.720250   1.7381   73.52 -0.2396  0.0813  0.3209   880.9393  0.178435 -348.988320 -348.980799 -348.979855 -349.019594  29.873 -1878.172715 -1891.228667 -1902.491199 -1744.298690
16696    gdb_16697                 CC1C2CC(O)C1O2       2.69423    2.402610    1.798050   1.7728   66.48 -0.2427  0.0660  0.3088   819.4481  0.154806 -384.915094 -384.907826 -384.906882 -384.946129  28.667 -1695.889508 -1707.326487 -1717.403027 -1574.980447
16697    gdb_16698                 CC1C2CC1C(C)C2       3.29914    1.779390    1.547830   0.0491   81.40 -0.2787  0.0943  0.3731   969.1211  0.202496 -313.068880 -313.061217 -313.060273 -313.100165  31.171 -2065.058073 -2079.802652 -2092.251175 -1918.076012
16698    gdb_16699                 CC1C2CC1C(C)O2       3.50439    1.815740    1.592360   1.5712   74.47 -0.2313  0.0970  0.3283   921.5576  0.178091 -348.989284 -348.981778 -348.980834 -349.020517  29.941 -1878.777634 -1891.842999 -1903.105530 -1744.877881
16699    gdb_16700                 CC1C2CC1C(O)C2       3.32253    1.853850    1.593830   1.2352   74.29 -0.2559  0.0834  0.3392   910.5109  0.179002 -348.994633 -348.987231 -348.986287 -349.025716  29.930 -1882.134179 -1895.264805 -1906.527337 -1748.140300
16700    gdb_16701                   CC1CC2CC1C2O       3.37269    1.799880    1.569770   1.5452   73.76 -0.2430  0.0740  0.3170   918.3950  0.178699 -348.992560 -348.985056 -348.984112 -349.023750  30.192 -1880.833353 -1893.899973 -1905.162505 -1746.906617
16701    gdb_16702                   CC1CC2OC1C2O       3.59827    1.817070    1.587860   1.6008   66.38 -0.2520  0.0834  0.3354   879.4793  0.155141 -384.917048 -384.910002 -384.909058 -384.947896  28.248 -1697.115661 -1708.691947 -1718.768486 -1576.089255
16702    gdb_16703                   CC1OC2CC1C2O       3.64586    1.838230    1.623570   0.7394   67.14 -0.2291  0.0702  0.2994   867.7888  0.154646 -384.913589 -384.906417 -384.905473 -384.944461  28.657 -1694.945107 -1706.442327 -1716.518867 -1573.933762
16703    gdb_16704                 OC1C2CC(O)C1O2       2.88452    2.434710    1.886550   2.5958   59.04 -0.2373  0.0472  0.2845   759.2596  0.132013 -420.846581 -420.839939 -420.838995 -420.876972  26.744 -1516.563751 -1526.615818 -1535.506365 -1408.365512
16704    gdb_16705                 OC1C2CC1C(O)C2       3.45848    1.875060    1.622360   2.2861   66.92 -0.2515  0.0740  0.3255   857.6142  0.155392 -384.919350 -384.912217 -384.911273 -384.950178  28.749 -1698.560186 -1710.081879 -1720.158419 -1577.521230
16705    gdb_16706                  CC1CC2CC1C2=O       2.95382    2.172020    1.757570   2.9171   70.98 -0.2315 -0.0017  0.2298   839.8189  0.155467 -347.815782 -347.808810 -347.807866 -347.846705  27.597 -1770.246187 -1781.869536 -1791.946076 -1649.522868
16706    gdb_16707                  CC1CC2NC1C2=O       2.93147    2.243000    1.781860   3.4584   67.23 -0.2411 -0.0107  0.2305   816.2210  0.143862 -363.850921 -363.844032 -363.843088 -363.881802  26.960 -1643.692055 -1654.478307 -1663.961850 -1529.319754
16707    gdb_16708                  CC1CC2OC1C2=O       3.03834    2.188000    1.757750   2.6516   63.68 -0.2487 -0.0149  0.2338   808.4904  0.130953 -383.731433 -383.724556 -383.723612 -383.762428  26.411 -1580.983198 -1590.888427 -1599.778975 -1473.419997
16708    gdb_16709                  CC1OC2CC1C2=O       3.07945    2.253610    1.805780   2.5611   64.33 -0.2261 -0.0188  0.2073   793.9700  0.130781 -383.730265 -383.723454 -383.722510 -383.761073  26.455 -1580.250267 -1590.196912 -1599.087460 -1472.569723
16709    gdb_16710                  CN1CC2CC1C2=O       4.01453    1.779550    1.704810   3.3056   68.38 -0.2115 -0.0078  0.2036   841.9541  0.143240 -363.840242 -363.833325 -363.832381 -363.871112  26.962 -1636.990886 -1647.759568 -1657.243111 -1522.611683
16710    gdb_16711                  OC1CC2CC1C2=O       3.01418    2.237610    1.799590   4.0521   64.14 -0.2329 -0.0011  0.2317   789.9109  0.131822 -383.739097 -383.732387 -383.731442 -383.769808  26.386 -1585.792427 -1595.802450 -1604.692370 -1478.051014
16711    gdb_16712                  OC1CC2NC1C2=O       2.98924    2.311750    1.824550   4.6195   60.45 -0.2421 -0.0114  0.2307   767.1670  0.120131 -399.773169 -399.766526 -399.765582 -399.803861  25.784 -1458.568742 -1467.731628 -1476.029180 -1357.192780
16712    gdb_16713                  OC1CC2OC1C2=O       3.08044    2.281320    1.809910   3.7360   56.92 -0.2501 -0.0161  0.2340   756.1214  0.107337 -419.653378 -419.646771 -419.645827 -419.684133  25.184 -1395.669750 -1403.966674 -1411.671229 -1301.070886
16713    gdb_16714                 C#CC1=CC2CC2C1       5.98893    1.395960    1.251850   0.9041   80.51 -0.2164 -0.0169  0.1996   973.3927  0.131169 -309.440041 -309.433134 -309.432189 -309.470854  27.485 -1671.483801 -1681.371460 -1690.261380 -1564.318441
16714    gdb_16715                 C#CC1=CC2NC2C1       6.17373    1.405200    1.254620   1.8641   76.72 -0.2231 -0.0232  0.2000   952.3770  0.119739 -325.477927 -325.471168 -325.470223 -325.508647  26.652 -1546.653435 -1555.744786 -1564.041710 -1445.807091
16715    gdb_16716                 C#CC1=CC2OC2C1       6.24423    1.415770    1.261560   1.7049   72.32 -0.2333 -0.0354  0.1979   930.7946  0.106933 -345.361167 -345.354504 -345.353560 -345.391849  25.897 -1485.656423 -1493.919461 -1501.624017 -1391.523798
16716    gdb_16717                 C#CC1=NC2CC2O1       6.66754    1.520050    1.365300   1.3196   67.39 -0.2445 -0.0348  0.2096   874.0635  0.095632 -361.418745 -361.412350 -361.411406 -361.449163  24.674 -1373.182965 -1380.724995 -1387.836555 -1285.262051
16717    gdb_16718                 N#CC1=CC2CC2C1       5.96773    1.407330    1.260040   4.7320   73.80 -0.2490 -0.0415  0.2074   945.0782  0.121085 -325.546303 -325.539792 -325.538848 -325.576931  25.231 -1589.559991 -1598.806963 -1607.104515 -1488.655916
16718    gdb_16719                 N#CC1=CC2CN2C1       6.22991    1.428410    1.282060   3.6888   70.44 -0.2443 -0.0528  0.1915   915.2545  0.109332 -341.579794 -341.573440 -341.572495 -341.610306  24.255 -1461.971723 -1470.428035 -1478.131962 -1367.372231
16719    gdb_16720                 N#CC1=CC2NC2C1       6.15640    1.416720    1.262790   5.3831   69.94 -0.2547 -0.0481  0.2066   924.2147  0.109594 -341.583454 -341.577081 -341.576137 -341.613993  24.441 -1464.268406 -1472.712795 -1480.417350 -1369.685857
16720    gdb_16721                 N#CC1=CC2OC2C1       6.22992    1.427040    1.269530   3.9018   65.67 -0.2690 -0.0609  0.2081   903.0867  0.096755 -361.465433 -361.459151 -361.458207 -361.495936  23.705 -1402.480105 -1410.093044 -1417.204604 -1314.612530
16721    gdb_16722                 N#CC1=NC2CC2N1       6.59883    1.492200    1.331410   5.1085   65.55 -0.2464 -0.0486  0.1978   877.2133  0.097443 -357.644015 -357.637630 -357.636686 -357.674438  24.319 -1353.666807 -1361.214486 -1368.326045 -1265.388841
16722    gdb_16723                 N#CC1=NC2CC2O1       6.66772    1.530670    1.373040   4.9159   61.28 -0.2727 -0.0623  0.2104   848.3851  0.085198 -377.518204 -377.512153 -377.511208 -377.548441  22.712 -1286.990211 -1293.858925 -1300.376861 -1205.333092
16723    gdb_16724                  C#CC1CC2CC2C1       3.59080    1.700420    1.670450   0.8015   76.03 -0.2560  0.0522  0.3082   883.6491  0.155275 -310.637168 -310.630005 -310.629061 -310.668214  28.690 -1794.840147 -1806.344270 -1816.420809 -1674.450036
16724    gdb_16725                  C#CC1CC2CC2O1       3.83222    1.738270    1.707210   1.5157   68.78 -0.2364  0.0368  0.2731   840.5238  0.130833 -346.551754 -346.544801 -346.543857 -346.582740  27.278 -1604.908861 -1614.767027 -1623.657575 -1497.596037
16725    gdb_16726                  C#CC1CC2OC2C1       4.96764    1.436880    1.307130   1.8624   69.61 -0.2557  0.0497  0.3054   948.3089  0.130769 -346.560678 -346.553559 -346.552615 -346.592468  27.290 -1610.508751 -1620.262751 -1629.153299 -1503.700444
16726    gdb_16727                  C#CC1OC2CC2O1       4.07035    1.797320    1.764580   1.1021   61.57 -0.2425  0.0278  0.2702   793.2089  0.106267 -382.467867 -382.461115 -382.460170 -382.498769  25.892 -1415.935780 -1424.142343 -1431.846271 -1321.685184
16727    gdb_16728                  N#CC1CC2CC2C1       3.60115    1.725860    1.699340   4.1326   70.77 -0.2822  0.0338  0.3160   855.1928  0.145089 -326.746480 -326.739687 -326.738743 -326.777363  26.542 -1714.830240 -1725.677360 -1735.160904 -1600.715218
16728    gdb_16729                  N#CC1CC2CC2N1       3.71527    1.768540    1.725000   3.2365   67.38 -0.2342  0.0271  0.2613   827.8536  0.133476 -342.783249 -342.776526 -342.775582 -342.814083  26.066 -1589.298947 -1599.300813 -1608.191360 -1481.530551
16729    gdb_16730                  N#CC1CC2CC2O1       3.83696    1.767100    1.735780   4.1609   63.63 -0.2579  0.0167  0.2746   812.5185  0.120475 -362.658592 -362.651978 -362.651034 -362.689431  25.252 -1523.346496 -1532.528208 -1540.825759 -1422.318802
16730    gdb_16731                  N#CC1CC2CN2C1       3.78734    1.728970    1.696290   3.2025   67.61 -0.2463  0.0267  0.2730   834.0754  0.133339 -342.782161 -342.775500 -342.774555 -342.812973  25.645 -1588.616217 -1598.656989 -1607.546909 -1480.834016
16731    gdb_16732                  N#CC1CC2NC2C1       5.08659    1.416490    1.283280   5.4544   68.37 -0.2564  0.0361  0.2924   949.9404  0.133426 -342.785150 -342.778352 -342.777407 -342.816538  25.919 -1590.491842 -1600.446644 -1609.336564 -1483.071086
16732    gdb_16733                  N#CC1CC2OC2C1       3.75710    1.762990    1.761650   5.4901   63.91 -0.2755  0.0374  0.3130   810.3639  0.120712 -362.672177 -362.665587 -362.664643 -362.703041  24.986 -1531.871206 -1541.067978 -1549.365529 -1430.859199
16733    gdb_16734                  N#CC1OC2CC2O1       4.05078    1.840290    1.799090   3.8909   56.53 -0.2654  0.0076  0.2730   764.0315  0.095868 -398.572435 -398.566025 -398.565081 -398.603134  23.923 -1332.948970 -1340.480961 -1347.592520 -1244.948363
16734    gdb_16735                 O=CC1=CC2CC2C1       5.48958    1.429870    1.253160   3.6081   73.90 -0.2435 -0.0534  0.1901   960.3548  0.131672 -346.619750 -346.613011 -346.612067 -346.650706  25.956 -1647.576963 -1657.569416 -1666.459964 -1540.245313
16735    gdb_16736                 O=CC1=CC2CN2C1       5.64260    1.461750    1.279030   3.2924   70.38 -0.2350 -0.0641  0.1709   928.2292  0.119872 -362.653160 -362.646548 -362.645604 -362.684059  25.023 -1519.937867 -1529.120834 -1537.418385 -1418.947824
16736    gdb_16737                 O=CC1=CC2NC2C1       5.63496    1.440210    1.255730   4.1804   69.77 -0.2482 -0.0589  0.1892   939.3636  0.120168 -362.656871 -362.650257 -362.649313 -362.687760  25.187 -1522.266553 -1531.448265 -1539.745816 -1421.270234
16737    gdb_16738                 O=CC1=CC2OC2C1       5.69064    1.452190    1.263280   3.0046   65.41 -0.2551 -0.0701  0.1850   917.4715  0.107337 -382.539306 -382.532779 -382.531835 -382.570170  24.452 -1460.764396 -1469.112148 -1476.816704 -1366.489954
16738    gdb_16739                 O=CC1=CN2CC2C1       5.78537    1.441270    1.266510   2.7743   70.59 -0.2378 -0.0549  0.1829   934.1898  0.120066 -362.656943 -362.650321 -362.649377 -362.687829  25.030 -1522.311734 -1531.488425 -1539.785977 -1421.313533
16739    gdb_16740                 O=CC1=NC2CC2N1       5.99288    1.532720    1.329300   2.7948   65.49 -0.2293 -0.0666  0.1627   888.0381  0.108082 -378.724410 -378.717687 -378.716743 -378.755290  25.238 -1416.043712 -1424.267845 -1431.972400 -1321.419120
16740    gdb_16741                 O=CC1=NC2CC2O1       6.10572    1.522550    1.338660   4.0365   60.78 -0.2606 -0.0787  0.1820   876.1245  0.095688 -398.592892 -398.586512 -398.585568 -398.623641  23.585 -1345.785922 -1353.336738 -1360.448297 -1257.816690
16741    gdb_16742                  O=CC1CC2CC2C1       4.24040    1.446430    1.374200   2.9804   71.26 -0.2464 -0.0176  0.2288   961.3338  0.154880 -347.813468 -347.806080 -347.805136 -347.845836  27.745 -1768.794131 -1780.156437 -1790.232976 -1648.977563
16742    gdb_16743                  O=CC1CC2CC2O1       3.81408    1.746310    1.655660   2.0913   63.34 -0.2388 -0.0308  0.2081   837.4172  0.130596 -383.733009 -383.726074 -383.725130 -383.764470  26.156 -1581.972152 -1591.840986 -1600.731533 -1474.701371
16743    gdb_16744                  O=CC1CC2CN2C1       3.61033    1.812390    1.658590   2.8055   67.15 -0.2333 -0.0285  0.2048   844.6640  0.143355 -363.852695 -363.845658 -363.844713 -363.884378  26.520 -1644.805255 -1655.498636 -1664.981552 -1530.936217
16744    gdb_16745                  O=CC1CC2NC2C1       4.15627    1.522420    1.461270   4.3944   67.77 -0.2349 -0.0092  0.2257   913.3386  0.143707 -363.858991 -363.851850 -363.850906 -363.890902  26.846 -1648.756052 -1659.384172 -1668.867716 -1535.030086
16745    gdb_16746                  O=CC1CC2OC2C1       4.18703    1.554160    1.489390   3.6360   63.89 -0.2442 -0.0170  0.2272   886.5501  0.130878 -383.743630 -383.736599 -383.735655 -383.775444  26.061 -1588.636925 -1598.445518 -1607.336066 -1481.587655
16746    gdb_16747                  O=CC1OC2CC2O1       5.71078    1.459230    1.345830   3.5387   57.68 -0.2546 -0.0415  0.2131   896.2433  0.105921 -419.648292 -419.641384 -419.640439 -419.680252  24.952 -1392.478239 -1400.586283 -1408.290211 -1298.635523
16747    gdb_16748                  O=CN1CC2CC2C1       4.64253    1.562460    1.389370   4.1023   69.11 -0.2389  0.0287  0.2676   917.9552  0.144684 -363.886984 -363.880078 -363.879134 -363.918425  26.250 -1666.321912 -1677.097496 -1686.581040 -1552.301016
16748    gdb_16749                  O=CN1CC2NC2C1       4.71704    1.589830    1.405850   5.1894   65.85 -0.2383  0.0307  0.2691   893.1939  0.133159 -379.926943 -379.920156 -379.919212 -379.958503  25.448 -1542.792372 -1552.753450 -1561.643998 -1435.223525
16749    gdb_16750                  O=CN1CC2OC2C1       4.79816    1.602540    1.410790   4.2740   61.95 -0.2473  0.0238  0.2712   873.4306  0.120307 -399.810077 -399.803380 -399.802436 -399.841614  24.676 -1481.728844 -1490.857845 -1499.155397 -1380.883128
16750    gdb_16751                  CN=C1CC2CC2O1       5.07839    1.537460    1.326890   2.4939   70.66 -0.2374  0.0286  0.2661   958.3545  0.142794 -363.863955 -363.856518 -363.855573 -363.896157  27.581 -1651.871007 -1662.313384 -1671.796300 -1538.327646
16751    gdb_16752                  CCC1=CC2CC2C1       5.21971    1.310570    1.183580   0.2527   81.05 -0.2156  0.0279  0.2435  1095.6208  0.178376 -311.877009 -311.869275 -311.868331 -311.909136  30.062 -1944.999914 -1957.922834 -1969.185365 -1811.917177
16752    gdb_16753                  CCC1=CC2NC2C1       5.32587    1.320450    1.187390   1.3666   77.51 -0.2221  0.0205  0.2425  1072.6161  0.166937 -327.915906 -327.908307 -327.907363 -327.947972  29.269 -1820.803960 -1832.922414 -1843.591949 -1694.060319
16753    gdb_16754                  CCC1=CC2OC2C1       5.37166    1.328290    1.192340   2.0724   73.22 -0.2346  0.0067  0.2413  1050.5725  0.154122 -347.799910 -347.792396 -347.791452 -347.831958  28.552 -1760.286364 -1771.569604 -1781.646143 -1640.268993
16754    gdb_16755                  CCC1=NC2CC2O1       4.81607    1.517240    1.412140   1.1996   68.46 -0.2373  0.0222  0.2595   948.4036  0.143115 -363.869965 -363.862697 -363.861753 -363.901883  27.376 -1655.642336 -1666.190762 -1675.674306 -1541.920762
16755    gdb_16756                  COC1=NC2CC2N1       5.69310    1.541930    1.332010   1.6073   65.62 -0.2141  0.0564  0.2705   930.7007  0.131969 -379.914959 -379.907771 -379.906826 -379.946293  27.110 -1535.272305 -1544.981751 -1553.871671 -1427.561640
16756    gdb_16757                  OCC1=CC2CC2C1       5.07101    1.365530    1.187340   1.5043   73.64 -0.2147  0.0298  0.2444  1035.5908  0.154637 -347.796374 -347.788810 -347.787866 -347.828313  28.873 -1758.067492 -1769.319356 -1779.395896 -1637.981723
16757    gdb_16758                  OCC1=CC2CN2C1       5.33807    1.375260    1.203190   2.2555   70.18 -0.2123  0.0193  0.2315  1006.7990  0.142955 -363.832000 -363.824597 -363.823653 -363.863817  27.878 -1631.818957 -1642.282669 -1651.766213 -1518.034005
16758    gdb_16759                  OCC1=CC2NC2C1       5.10374    1.370490    1.193540   1.8853   69.67 -0.2278  0.0148  0.2426  1012.5851  0.143632 -363.836979 -363.829752 -363.828808 -363.868511  27.833 -1634.943324 -1645.517478 -1655.001022 -1520.979532
16759    gdb_16760                  OCC1=CC2OC2C1       5.29163    1.378880    1.194670   2.8086   65.88 -0.2332  0.0081  0.2413   992.6878  0.130373 -383.719112 -383.711766 -383.710822 -383.750925  27.372 -1573.251659 -1582.862587 -1591.753135 -1466.201761
16760    gdb_16761                  OCC1=NC2CC2N1       5.51142    1.475580    1.273160   3.7813   65.37 -0.2269  0.0214  0.2483   948.8368  0.131893 -379.911906 -379.904724 -379.903780 -379.943311  27.410 -1533.356520 -1543.069731 -1551.960279 -1425.690408
16761    gdb_16762                  OCC1=NC2CC2O1       5.57984    1.503730    1.304700   2.9874   61.22 -0.2524  0.0118  0.2642   921.8053  0.119573 -399.790481 -399.783505 -399.782561 -399.821891  25.998 -1469.432178 -1478.386104 -1486.683655 -1368.506768
16762    gdb_16763                   CCC1CC2CC2C1       4.73332    1.272650    1.127670   0.2439   81.11 -0.2575  0.0807  0.3381  1152.2022  0.202161 -313.076974 -313.068942 -313.067998 -313.109429  31.435 -2070.137131 -2084.650159 -2097.098682 -1923.889256
16763    gdb_16764                   CCC1CC2CC2O1       4.78856    1.386110    1.221670   1.3483   74.64 -0.2332  0.0874  0.3206  1065.0800  0.177847 -349.000578 -348.992764 -348.991820 -349.032886  30.037 -1885.864720 -1898.736812 -1909.999344 -1752.639540
16764    gdb_16765                   CCC1CC2OC2C1       3.86860    1.503880    1.408570   1.7814   73.65 -0.2546  0.0898  0.3444   996.7336  0.178250 -349.007592 -348.999901 -348.998957 -349.039506  29.773 -1890.266068 -1903.215344 -1914.477876 -1756.793649
16765    gdb_16766                   CCC1OC2CC2O1       5.17517    1.438790    1.279030   0.8644   67.63 -0.2438  0.0937  0.3375  1003.7165  0.153617 -384.924071 -384.916520 -384.915576 -384.956099  28.560 -1701.522656 -1712.782050 -1722.858590 -1581.236711
16766    gdb_16767                   COC1CC2CC2C1       3.83226    1.581810    1.509340   1.1516   74.47 -0.2457  0.0818  0.3275   959.2874  0.178641 -348.997222 -348.989622 -348.988677 -349.028947  29.590 -1883.758800 -1896.765179 -1908.027083 -1750.167782
16767    gdb_16768                   COC1CC2CC2O1       3.98092    1.704440    1.589620   0.5568   67.18 -0.2397  0.0893  0.3290   892.9930  0.154683 -384.926336 -384.919007 -384.918063 -384.957861  28.046 -1702.943964 -1714.342665 -1724.419205 -1582.342382
16768    gdb_16769                   COC1CC2CN2C1       3.97196    1.606920    1.518080   1.6602   70.97 -0.2188  0.0820  0.3009   933.0714  0.167007 -365.033575 -365.026127 -365.025183 -365.065172  28.651 -1757.966463 -1770.179044 -1780.848579 -1630.672498
16769    gdb_16770                   COC1CC2NC2C1       5.00362    1.364700    1.206870   2.3161   71.42 -0.2379  0.0714  0.3093  1044.3666  0.166921 -365.034526 -365.026863 -365.025918 -365.066919  28.970 -1758.563225 -1770.640890 -1781.309798 -1631.768756
16770    gdb_16771                   COC1CC2OC2C1       4.06698    1.592620    1.489470   2.6040   67.48 -0.2431  0.0850  0.3281   928.2226  0.154075 -384.921596 -384.914110 -384.913166 -384.953513  28.145 -1699.969572 -1711.269754 -1721.346293 -1579.613973
16771    gdb_16772                   OCC1CC2CC2C1       3.91423    1.453580    1.348300   1.1307   73.72 -0.2574  0.0792  0.3366  1003.8829  0.178928 -348.999090 -348.991313 -348.990368 -349.031129  30.137 -1884.930987 -1897.826297 -1909.088201 -1751.537006
16772    gdb_16773                   OCC1CC2CC2O1       4.12086    1.558680    1.401680   2.6487   66.65 -0.2374  0.0821  0.3195   939.6587  0.155144 -384.922971 -384.915631 -384.914687 -384.954911  28.243 -1700.832397 -1712.224195 -1722.300734 -1580.491231
16773    gdb_16774                   OCC1CC2CN2C1       3.97797    1.485510    1.366030   2.2412   69.97 -0.2248  0.0682  0.2930   974.3062  0.167534 -365.035723 -365.028178 -365.027234 -365.067579  29.059 -1759.314353 -1771.466065 -1782.135600 -1632.182912
16774    gdb_16775                   OCC1CC2NC2C1       3.85833    1.507120    1.405860   2.9178   70.17 -0.2389  0.0730  0.3119   963.3227  0.167633 -365.044548 -365.036910 -365.035966 -365.076493  29.381 -1764.852120 -1776.945473 -1787.615009 -1637.776527
16775    gdb_16776                   OCC1CC2OC2C1       3.90221    1.558460    1.451850   0.9114   66.53 -0.2522  0.0817  0.3338   928.6073  0.154863 -384.930450 -384.922986 -384.922041 -384.962158  28.489 -1705.525536 -1716.839524 -1726.915436 -1585.038788
16776    gdb_16777                   OCC1OC2CC2O1       3.74315    1.843970    1.761630   0.7612   60.19 -0.2292  0.0710  0.3002   816.6188  0.129611 -420.840579 -420.832916 -420.831972 -420.873493  27.442 -1512.797442 -1522.208822 -1531.099370 -1406.182408
16777    gdb_16778               N=C1NC(=N)C2OC12       3.79382    2.143100    1.483430   2.5689   63.02 -0.2553 -0.0264  0.2289   797.5235  0.097638 -394.777541 -394.771284 -394.770340 -394.807894  24.132 -1300.779721 -1308.407093 -1315.518653 -1212.201806
16778    gdb_16779               N=C1NC(=O)C2CC12       3.60493    2.141090    1.472150   0.9822   64.45 -0.2570 -0.0173  0.2397   814.7906  0.109950 -378.766469 -378.760198 -378.759254 -378.796834  24.534 -1442.436113 -1450.943880 -1458.648436 -1347.488354
16779    gdb_16780               N=C1NC(=O)C2CN12       3.86246    2.160070    1.507740   1.4617   60.81 -0.2618 -0.0239  0.2380   784.7826  0.097991 -394.802015 -394.795882 -394.794938 -394.832284  23.629 -1316.137377 -1323.842560 -1330.954119 -1227.506750
16780    gdb_16781               N=C1NC(=O)C2NC12       3.70239    2.153560    1.479810   1.4615   61.06 -0.2555 -0.0251  0.2304   795.8323  0.098335 -394.799320 -394.793158 -394.792214 -394.829611  23.816 -1314.446240 -1322.133225 -1329.244785 -1225.829419
16781    gdb_16782               N=C1NC(=O)C2OC12       3.78903    2.159750    1.490280   1.6090   57.30 -0.2690 -0.0410  0.2281   777.8767  0.085507 -414.678067 -414.671985 -414.671041 -414.708340  23.076 -1250.629830 -1257.478463 -1263.997026 -1168.739278
16782    gdb_16783               N=C1NC(=O)N2CC12       3.86999    2.162900    1.509170   2.1392   60.80 -0.2681 -0.0210  0.2471   784.5964  0.098123 -394.806237 -394.800098 -394.799154 -394.836519  23.591 -1318.786720 -1326.488138 -1333.599697 -1230.164251
16783    gdb_16784               N=C1OC(=O)C2CC12       3.56853    2.247670    1.517950   2.8373   60.07 -0.2777 -0.0259  0.2518   786.3329  0.097232 -398.642158 -398.636063 -398.635119 -398.672436  23.403 -1376.700780 -1384.430436 -1391.541996 -1288.435992
16784    gdb_16785               N=C1OC(=O)C2NC12       3.65779    2.262970    1.525640   3.4298   56.64 -0.2734 -0.0348  0.2386   767.6077  0.085552 -414.673596 -414.667604 -414.666659 -414.703812  22.702 -1247.824237 -1254.729346 -1261.247282 -1165.897917
16785    gdb_16786               N=C1OC(=O)C2OC12       3.74501    2.269020    1.537340   2.1739   52.92 -0.2900 -0.0516  0.2384   749.5702  0.072740 -434.551552 -434.545650 -434.544706 -434.581740  21.933 -1183.511467 -1189.584499 -1195.510067 -1108.305141
16786    gdb_16787               N=C1OC(=O)N2CC12       3.82873    2.264560    1.552870   2.6253   56.42 -0.2896 -0.0305  0.2591   757.7940  0.085371 -414.680097 -414.674134 -414.673190 -414.710303  22.447 -1251.903673 -1258.826980 -1265.345543 -1169.971078
16787    gdb_16788               O=C1CC(=O)C2CC12       3.47760    2.051090    1.455850   2.7406   62.30 -0.2443 -0.0302  0.2141   825.3072  0.107606 -382.578612 -382.572146 -382.571202 -382.609329  24.893 -1485.429265 -1493.815295 -1501.519850 -1391.062579
16788    gdb_16789               O=C1CC(=O)C2NC12       3.50945    2.086160    1.483730   2.9727   58.88 -0.2508 -0.0370  0.2138   801.3873  0.095915 -398.612764 -398.606379 -398.605434 -398.643449  24.229 -1358.255781 -1365.803459 -1372.914391 -1270.246388
16789    gdb_16790               O=C1CC(=O)C2OC12       3.62433    2.081190    1.492000   1.2277   54.99 -0.2625 -0.0504  0.2121   783.9302  0.083104 -418.491235 -418.484925 -418.483981 -418.521952  23.449 -1294.266178 -1300.972367 -1307.490930 -1213.014430
16790    gdb_16791               O=C1CC(=O)N2CC12       3.86302    2.037000    1.462250   1.7793   58.30 -0.2550 -0.0473  0.2076   800.5173  0.095380 -398.618156 -398.611660 -398.610715 -398.649402  24.135 -1361.639309 -1369.117334 -1376.228266 -1273.981949
16791    gdb_16792               O=C1NC(=O)C2CC12       3.61717    2.154250    1.480410   2.1987   58.91 -0.2615 -0.0308  0.2307   794.5805  0.097769 -398.668371 -398.662261 -398.661317 -398.698660  23.519 -1393.149674 -1400.869917 -1407.981476 -1304.891788
16792    gdb_16793               O=C1NC(=O)C2NC12       3.70586    2.168300    1.487280   2.7530   55.49 -0.2666 -0.0394  0.2273   776.1418  0.086090 -414.699747 -414.693729 -414.692785 -414.729985  22.838 -1264.234225 -1271.123018 -1277.641582 -1182.321710
16793    gdb_16794               O=C1NC(=O)C2OC12       3.78549    2.175350    1.497010   1.5395   51.73 -0.2802 -0.0563  0.2240   758.6724  0.073236 -434.576995 -434.571052 -434.570108 -434.607222  22.121 -1199.477178 -1205.524483 -1211.450050 -1124.295325
16794    gdb_16795               O=C1NC(=O)N2CC12       3.87798    2.176660    1.516940   1.8302   55.38 -0.2718 -0.0361  0.2357   764.6604  0.085955 -414.707494 -414.701526 -414.700582 -414.737686  22.545 -1269.095537 -1276.015706 -1282.534270 -1187.154157
16795    gdb_16796               CC1=CC(=O)C2CC12       3.60026    1.938490    1.381610   4.1579   72.13 -0.2328 -0.0433  0.1895   896.6851  0.131216 -346.633943 -346.626942 -346.625998 -346.664978  26.937 -1656.483198 -1666.311244 -1675.201791 -1549.201122
16796    gdb_16797               CC1=CC(=O)C2NC12       3.67655    1.951040    1.386940   4.3799   68.61 -0.2314 -0.0510  0.1804   878.5934  0.119614 -362.666693 -362.659765 -362.658821 -362.697724  26.242 -1528.429946 -1537.414620 -1545.712172 -1427.522734
16797    gdb_16798               CC1=CC(=O)C2OC12       3.74588    1.956390    1.393790   4.0216   64.44 -0.2419 -0.0657  0.1762   861.5665  0.106773 -382.545447 -382.538583 -382.537639 -382.576482  25.563 -1464.617929 -1472.754210 -1480.458766 -1370.450791
16798    gdb_16799               CC1=CC(=O)N2CC12       3.85556    1.958950    1.415730   4.9909   68.42 -0.2473 -0.0471  0.2001   866.2581  0.119534 -362.680186 -362.673313 -362.672369 -362.711175  25.930 -1536.896925 -1545.916112 -1554.213664 -1435.963358
16799    gdb_16800               NC1=CC(=O)C2CC12       3.65290    1.989570    1.403620   5.9141   69.95 -0.2155 -0.0175  0.1980   858.6170  0.120740 -362.692043 -362.685280 -362.684335 -362.722621  26.825 -1544.337300 -1553.425512 -1561.722436 -1443.145826
16800    gdb_16801               NC1=CC(=O)C2NC12       3.72904    2.003030    1.408460   5.9305   66.62 -0.2186 -0.0260  0.1927   840.7082  0.109223 -378.724692 -378.718056 -378.717112 -378.755211  26.021 -1416.220670 -1424.499396 -1432.203951 -1321.369547
16801    gdb_16802               NC1=CC(=O)C2OC12       3.80564    2.009640    1.416800   5.7875   62.64 -0.2259 -0.0400  0.1859   823.0068  0.096343 -398.604144 -398.597551 -398.596607 -398.634672  25.404 -1352.846653 -1360.263809 -1367.375369 -1264.738742
16802    gdb_16803               NC1=CC(=O)N2CC12       3.91294    2.013500    1.440000   6.7651   66.11 -0.2272 -0.0217  0.2055   827.4754  0.109000 -378.737214 -378.730596 -378.729652 -378.767679  25.865 -1424.078337 -1432.368359 -1440.072914 -1329.193329
16803    gdb_16804                CC1=CC(O)C2CC12       3.47757    1.835710    1.389320   2.0472   73.13 -0.2259  0.0146  0.2405   934.2991  0.154340 -347.803438 -347.795831 -347.794887 -347.834921  29.643 -1762.500216 -1773.725097 -1783.801637 -1642.128302
16804    gdb_16805                CC1=CC(O)C2NC12       3.59164    1.877800    1.438750   2.7985   69.49 -0.2301  0.0095  0.2396   900.0686  0.143366 -363.844317 -363.837024 -363.836080 -363.875580  28.381 -1639.547985 -1650.080724 -1659.564267 -1525.415393
16805    gdb_16806                CC1=CC(O)C2OC12       3.67558    1.881060    1.445180   2.4173   65.48 -0.2438 -0.0050  0.2388   883.3257  0.130466 -383.725580 -383.718316 -383.717372 -383.756886  27.770 -1577.310387 -1586.972771 -1595.863319 -1469.942343
16806    gdb_16807                CC1C=C(C)C2CC12       3.41066    1.813520    1.371120   0.2817   80.82 -0.2167  0.0291  0.2458   985.3282  0.177747 -311.879246 -311.871387 -311.870443 -311.910894  30.884 -1946.403651 -1959.248133 -1970.510664 -1813.020338
16807    gdb_16808                CC1C=C(C)C2NC12       3.49665    1.836930    1.395170   1.4833   77.41 -0.2234  0.0226  0.2460   959.5193  0.166407 -327.918411 -327.910683 -327.909739 -327.949991  30.033 -1822.375870 -1834.413375 -1845.082910 -1695.327260
16808    gdb_16809                CC1C=C(C)C2OC12       3.58360    1.844320    1.408020   1.7401   73.27 -0.2339  0.0093  0.2432   939.6372  0.153605 -347.802188 -347.794527 -347.793583 -347.833781  29.314 -1761.715830 -1772.906825 -1782.983365 -1641.412942
16809    gdb_16810                CC1N=C(N)C2OC12       3.60126    2.006000    1.482880   1.8976   66.16 -0.2308  0.0143  0.2451   863.2804  0.131788 -379.918422 -379.911286 -379.910342 -379.949377  27.811 -1537.445368 -1547.187445 -1556.077993 -1429.496877
16810    gdb_16811                CC1CC(=O)C2CC12       3.53684    1.849000    1.386000   3.2471   71.48 -0.2339 -0.0072  0.2266   923.8011  0.154892 -347.833100 -347.825840 -347.824896 -347.864392  28.467 -1781.113388 -1792.556015 -1802.632554 -1660.621620
16811    gdb_16812                CC1CC(=O)C2CN12       3.75646    1.877980    1.425470   2.5212   68.13 -0.2399 -0.0218  0.2182   889.3832  0.142965 -363.867959 -363.860858 -363.859913 -363.899074  27.648 -1654.383553 -1665.036773 -1674.519689 -1540.158090
16812    gdb_16813                CC1CC(=O)C2NC12       3.67028    1.863220    1.405090   3.4127   68.05 -0.2312 -0.0154  0.2159   899.6034  0.143343 -363.871768 -363.864597 -363.863652 -363.903045  27.736 -1656.773735 -1667.383029 -1676.865945 -1542.649928
16813    gdb_16814                CC1CC(=O)C2OC12       3.77453    1.870270    1.418810   3.0158   64.23 -0.2424 -0.0293  0.2130   880.0161  0.130521 -383.753559 -383.746456 -383.745511 -383.784884  26.957 -1594.867462 -1604.630874 -1613.520794 -1487.511340
16814    gdb_16815                CC1CC(=O)N2CC12       3.70001    1.883860    1.429810   4.1686   67.50 -0.2478 -0.0074  0.2404   891.2658  0.143081 -363.875586 -363.868399 -363.867455 -363.907011  27.562 -1659.169564 -1669.768819 -1679.252362 -1545.138629
16815    gdb_16816                CC1NC(=O)C2CC12       3.52025    1.968450    1.447610   3.9410   68.29 -0.2359  0.0298  0.2657   883.6757  0.144116 -363.902606 -363.895476 -363.894531 -363.933761  27.777 -1676.124857 -1686.759880 -1696.242796 -1561.924494
16816    gdb_16817                CC1NC(=O)C2NC12       3.58349    2.006070    1.482990   4.2656   64.94 -0.2319  0.0222  0.2542   855.9073  0.132596 -379.939646 -379.932626 -379.931682 -379.970734  27.052 -1550.763619 -1560.578487 -1569.469035 -1442.898587
16817    gdb_16818                CC1NC(=O)C2OC12       3.66611    2.019740    1.501490   4.1439   61.11 -0.2437  0.0069  0.2506   835.2653  0.119796 -399.821062 -399.814126 -399.813182 -399.852124  26.290 -1488.622030 -1497.601057 -1505.898608 -1387.478247
16818    gdb_16819                CC1NC(=O)N2CC12       3.66746    2.010980    1.500220   4.9721   64.62 -0.2532  0.0341  0.2874   850.1972  0.132236 -379.943246 -379.936175 -379.935231 -379.974482  26.927 -1553.022652 -1562.805517 -1571.696064 -1445.250491
16819    gdb_16820                CC1OC(=N)C2CC12       3.47465    2.052470    1.482390   3.3392   69.74 -0.2510  0.0279  0.2789   874.0417  0.143770 -363.879313 -363.872278 -363.871334 -363.910360  27.451 -1661.508290 -1672.202926 -1681.686469 -1547.240156
16820    gdb_16821                CC1OC(=N)C2NC12       3.56959    2.079610    1.509100   3.7107   66.50 -0.2474  0.0181  0.2655   848.8032  0.132298 -379.916605 -379.909712 -379.908767 -379.947554  26.638 -1536.305184 -1546.199746 -1555.089666 -1428.352929
16821    gdb_16822                CC1OC(=N)C2OC12       3.66314    2.090180    1.526530   3.3614   62.71 -0.2641  0.0035  0.2676   828.5073  0.119512 -399.798334 -399.791535 -399.790591 -399.829252  25.849 -1474.360006 -1483.425001 -1491.722552 -1373.125861
16822    gdb_16823                CC1OC(=N)N2CC12       3.62714    2.088900    1.531920   4.2912   65.91 -0.2543  0.0300  0.2843   841.9825  0.131916 -379.916239 -379.909319 -379.908375 -379.947310  26.491 -1536.075516 -1545.953135 -1554.843683 -1428.199816
16823    gdb_16824                CC1OC(=O)C2CC12       3.49252    2.060070    1.493080   4.5476   64.35 -0.2607  0.0117  0.2724   853.5229  0.131645 -383.781156 -383.774272 -383.773328 -383.812122  26.466 -1612.184828 -1622.085665 -1630.976212 -1504.603430
16824    gdb_16825                CC1OC(=O)C2NC12       3.57940    2.089260    1.519780   5.0902   61.06 -0.2512  0.0013  0.2525   828.6289  0.120126 -399.817047 -399.810303 -399.809358 -399.847908  25.687 -1486.102582 -1495.202090 -1503.499014 -1384.832669
16825    gdb_16826                CC1OC(=O)C2OC12       3.67066    2.100220    1.536750   4.3079   57.31 -0.2652 -0.0144  0.2508   808.6984  0.107324 -419.697521 -419.690865 -419.689921 -419.728355  24.910 -1423.369880 -1431.636056 -1439.340611 -1328.820589
16826    gdb_16827                CC1OC(=O)N2CC12       3.62814    2.105730    1.547470   5.1078   60.63 -0.2748  0.0150  0.2898   820.9746  0.119863 -399.820622 -399.813858 -399.812914 -399.851584  25.475 -1488.345926 -1497.432884 -1505.730436 -1387.139392
16827    gdb_16828                CN1CC(=O)C2CC12       3.64522    1.943700    1.431810   3.2173   68.73 -0.2167 -0.0142  0.2026   884.5373  0.142751 -363.862743 -363.855546 -363.854602 -363.893995  27.682 -1651.110466 -1661.703445 -1671.186989 -1536.970971
16828    gdb_16829                OC1CC(=O)C2CC12       3.63678    1.878480    1.407030   2.4114   64.51 -0.2384 -0.0114  0.2270   871.5214  0.131392 -383.756413 -383.749410 -383.748466 -383.787547  27.209 -1596.658372 -1606.484536 -1615.375083 -1489.182396
16829    gdb_16830                OC1CC(=O)C2NC12       3.77957    1.889030    1.430090   2.8987   60.55 -0.2418 -0.0234  0.2184   846.1165  0.120112 -399.796457 -399.789654 -399.788710 -399.827558  26.228 -1473.182172 -1482.244656 -1490.542208 -1372.062861
16830    gdb_16831                OC1CC(=O)C2OC12       3.84574    1.897160    1.431780   2.8128   57.31 -0.2479 -0.0337  0.2142   832.1889  0.106904 -419.673806 -419.666967 -419.666022 -419.704869  25.752 -1408.488504 -1416.639846 -1424.343774 -1314.082912
16831    gdb_16832                OC1CC(=O)N2CC12       3.26124    2.173870    1.650290   3.9472   60.59 -0.2480 -0.0060  0.2421   794.8318  0.119644 -399.798339 -399.791479 -399.790535 -399.829602  26.102 -1474.363143 -1483.389860 -1491.687412 -1373.345490
16832    gdb_16833                 CC1CC(C)C2CC12       3.35900    1.721000    1.358270   0.2757   81.05 -0.2603  0.0862  0.3465  1020.5581  0.201802 -313.084040 -313.075981 -313.075037 -313.115870  32.155 -2074.571109 -2089.067195 -2101.515718 -1927.931041
16833    gdb_16834                 CC1CC(C)C2OC12       3.56225    1.750960    1.400970   1.7939   73.98 -0.2537  0.0903  0.3441   972.4783  0.177663 -349.012073 -349.004182 -349.003238 -349.043950  30.566 -1893.077936 -1905.901710 -1917.164242 -1759.582299
16834    gdb_16835                 CC1CC(O)C2CC12       3.43451    1.745670    1.376450   1.4677   73.91 -0.2526  0.0764  0.3290   968.3334  0.178359 -349.007255 -348.999443 -348.998499 -349.038938  30.904 -1890.054598 -1902.927945 -1914.190477 -1756.437224
16835    gdb_16836                 CC1CC(O)C2CN12       3.60872    1.779760    1.421230   2.0845   70.37 -0.2284  0.0682  0.2966   932.0507  0.166641 -365.043942 -365.036283 -365.035339 -365.075491  30.026 -1764.471849 -1776.552025 -1787.221561 -1637.147763
16836    gdb_16837                 CC1CC(O)C2NC12       3.54021    1.769360    1.415000   2.2922   70.08 -0.2360  0.0725  0.3086   937.2771  0.167403 -365.052732 -365.045168 -365.044224 -365.084324  29.788 -1769.987653 -1782.127443 -1792.796978 -1642.690550
16837    gdb_16838                 CC1CC(O)C2OC12       3.63319    1.772500    1.421310   1.8764   66.37 -0.2515  0.0777  0.3292   920.3496  0.154437 -384.935763 -384.928225 -384.927280 -384.967424  29.137 -1708.859492 -1720.127043 -1730.202955 -1588.343251
16838    gdb_16839                 CC1OC(C)C2CC12       3.30194    1.914170    1.468550   1.3250   74.61 -0.2467  0.0906  0.3374   943.8685  0.177693 -349.012278 -349.004486 -349.003542 -349.043892  30.607 -1893.206576 -1906.092473 -1917.355005 -1759.545904
16839    gdb_16840                 CC1OC(C)C2NC12       3.32754    1.964600    1.516430   2.6018   71.47 -0.2367  0.0755  0.3121   912.6824  0.166197 -365.051680 -365.043987 -365.043042 -365.083317  29.808 -1769.327514 -1781.386354 -1792.055262 -1642.058649
16840    gdb_16841                 CC1OC(C)C2OC12       3.39271    1.981990    1.538110   1.9283   67.64 -0.2521  0.0900  0.3421   891.1243  0.153359 -384.935279 -384.927652 -384.926708 -384.966955  29.042 -1708.555777 -1719.767481 -1729.844020 -1588.048949
16841    gdb_16842                 OC1CC(O)C2CC12       3.51704    1.769110    1.393380   2.4922   66.87 -0.2475  0.0712  0.3187   916.9575  0.154867 -384.930170 -384.922601 -384.921657 -384.961700  29.672 -1705.349834 -1716.597933 -1726.674472 -1584.751389
16842    gdb_16843                 OC1CC(O)C2NC12       3.60766    1.794650    1.439970   2.2552   62.48 -0.2465  0.0653  0.3118   883.7566  0.144140 -400.977598 -400.970355 -400.969411 -401.009063  28.363 -1586.507159 -1597.070646 -1606.554189 -1472.245301
16843    gdb_16844                 OC1CC(O)C2OC12       3.71523    1.789330    1.436410   0.8479   58.89 -0.2597  0.0687  0.3284   870.2538  0.131090 -420.859040 -420.851824 -420.850880 -420.890508  27.774 -1524.381886 -1534.073762 -1542.964310 -1416.859474
16844    gdb_16845                 N=C1OC2CC2C=C1       4.14401    2.064300    1.548260   4.1297   69.65 -0.2363 -0.0358  0.2005   810.9622  0.121075 -362.662501 -362.656176 -362.655232 -362.693013  24.926 -1525.799429 -1535.162490 -1543.460042 -1424.566539
16845    gdb_16846                 O=C1CC2CC2C=C1       3.85368    1.970180    1.505260   3.7523   71.37 -0.2343 -0.0486  0.1857   843.0461  0.132559 -346.630088 -346.623576 -346.622632 -346.660756  25.709 -1654.064151 -1664.199049 -1673.089596 -1546.551779
16846    gdb_16847                 O=C1CC2CN2C=C1       4.43388    1.883680    1.426300   3.5696   69.25 -0.2328 -0.0482  0.1846   842.5321  0.120699 -362.665461 -362.658950 -362.658006 -362.696590  24.874 -1527.656855 -1536.903200 -1545.200752 -1426.811139
16847    gdb_16848                 O=C1CC2NC2C=C1       3.88787    2.017130    1.522590   4.5641   67.68 -0.2374 -0.0525  0.1849   819.7610  0.121080 -362.669279 -362.662891 -362.661946 -362.699913  24.900 -1530.052685 -1539.376213 -1547.673137 -1428.896351
16848    gdb_16849                 O=C1CC2OC2C=C1       3.93681    2.040700    1.533330   3.5623   63.57 -0.2471 -0.0656  0.1815   799.9109  0.108194 -382.551624 -382.545312 -382.544367 -382.582245  24.186 -1468.494052 -1476.976718 -1484.680646 -1374.067125
16849    gdb_16850                 O=C1CN2CC2C=C1       3.94663    2.038440    1.544390   3.1815   68.34 -0.2225 -0.0586  0.1640   810.7765  0.120624 -362.661913 -362.655521 -362.654577 -362.692479  24.870 -1525.430453 -1534.751472 -1543.049024 -1424.231449
16850    gdb_16851                 O=C1NC2CC2C=C1       4.16639    1.989520    1.498590   4.2538   67.45 -0.2361 -0.0319  0.2042   822.6448  0.121645 -362.695512 -362.689138 -362.688193 -362.725941  25.193 -1546.514128 -1555.846442 -1564.143366 -1445.229156
16851    gdb_16852                 O=C1OC2CC2C=C1       4.19037    2.063130    1.546970   4.8697   63.87 -0.2595 -0.0477  0.2118   793.1692  0.108801 -382.567283 -382.561112 -382.560167 -382.597607  24.011 -1478.320215 -1486.891361 -1494.595289 -1383.706918
16852    gdb_16853                  N=C1CC2CC2CO1       3.66832    2.025380    1.608540   3.2911   68.93 -0.2517  0.0311  0.2828   834.7162  0.144790 -363.869737 -363.863003 -363.862058 -363.900634  26.454 -1655.499264 -1666.382780 -1675.865696 -1541.137004
16853    gdb_16854                  N=C1CC2NC2CO1       4.31424    1.861140    1.425370   3.4354   65.51 -0.2520  0.0313  0.2832   857.9742  0.133593 -379.908692 -379.902175 -379.901231 -379.939370  25.577 -1531.339706 -1541.470211 -1550.360758 -1423.217395
16854    gdb_16855                  N=C1CC2OC2CO1       4.32448    1.877100    1.428770   2.1331   61.54 -0.2599  0.0227  0.2826   839.9086  0.120563 -399.790208 -399.783703 -399.782759 -399.821035  24.931 -1469.260868 -1478.510350 -1486.807902 -1367.969620
16855    gdb_16856                  N=C1CCC2CC2O1       3.93084    1.940890    1.451570   3.2252   69.25 -0.2490  0.0320  0.2810   871.2564  0.144614 -363.867645 -363.860919 -363.859975 -363.898625  26.521 -1654.186515 -1665.075051 -1674.558595 -1539.876338
16856    gdb_16857                  N=C1CN2CC2CO1       3.74755    2.097320    1.656210   2.8802   65.75 -0.2391  0.0219  0.2610   801.4934  0.132994 -379.902737 -379.896166 -379.895222 -379.933426  25.563 -1527.602890 -1537.699509 -1546.590057 -1419.487481
16857    gdb_16858                  N=C1CNC2CC2O1       4.14082    1.970450    1.474430   3.4313   66.25 -0.2271  0.0307  0.2578   843.9987  0.132955 -379.902732 -379.896109 -379.895165 -379.933487  26.094 -1527.599752 -1537.663741 -1546.554289 -1419.525759
16858    gdb_16859                  N=C1COC2CC2O1       4.20683    2.007580    1.503320   2.9342   62.63 -0.2510  0.0201  0.2711   819.4670  0.120232 -399.780378 -399.773897 -399.772952 -399.811100  25.087 -1463.092454 -1472.356997 -1480.653921 -1361.735318
16859    gdb_16860                  N=C1OCC2CC2O1       4.08885    2.076320    1.623600   4.4928   62.31 -0.2426  0.0454  0.2881   792.6125  0.120721 -399.792726 -399.786277 -399.785333 -399.823520  24.888 -1470.840935 -1480.125559 -1488.423110 -1369.528980
16860    gdb_16861                  O=C1CC2CC2CN1       4.19419    1.794920    1.376210   3.8413   67.46 -0.2302  0.0364  0.2666   893.4633  0.145203 -363.894246 -363.887399 -363.886455 -363.925289  26.847 -1670.878882 -1681.691490 -1691.175033 -1556.608238
16861    gdb_16862                  O=C1CC2CC2CO1       3.72803    2.014550    1.595970   4.4079   63.94 -0.2614  0.0146  0.2759   820.1159  0.132511 -383.771460 -383.764846 -383.763902 -383.802303  25.583 -1606.100500 -1616.170765 -1625.061312 -1498.441919
16862    gdb_16863                  O=C1CC2NC2CN1       4.20167    1.826720    1.380820   4.1142   64.24 -0.2340  0.0353  0.2694   871.8411  0.133801 -379.936737 -379.929954 -379.929010 -379.968134  25.979 -1548.938196 -1558.901783 -1567.792331 -1441.267064
16863    gdb_16864                  O=C1CC2NC2CO1       4.35831    1.855690    1.423120   4.5075   60.36 -0.2569  0.0151  0.2721   840.8234  0.121239 -399.809863 -399.803445 -399.802501 -399.840543  24.737 -1481.594557 -1490.898633 -1499.196185 -1380.211066
16864    gdb_16865                  O=C1CC2OC2CN1       3.79996    2.009720    1.522840   4.0982   61.05 -0.2439  0.0313  0.2752   818.4397  0.121035 -399.824879 -399.818222 -399.817278 -399.855966  25.132 -1491.017232 -1500.171334 -1508.468885 -1389.889137
16865    gdb_16866                  O=C1CC2OC2CO1       4.35349    1.873350    1.425050   2.9421   56.54 -0.2652  0.0066  0.2717   823.5368  0.108239 -419.691096 -419.684689 -419.683745 -419.721960  24.077 -1419.338134 -1427.760560 -1435.465116 -1324.807668
16866    gdb_16867                  O=C1CCC2CC2C1       3.32444    1.973370    1.515730   3.0000   70.63 -0.2349 -0.0109  0.2240   880.3519  0.155961 -347.826770 -347.819731 -347.818787 -347.858335  27.387 -1777.141256 -1788.722562 -1798.799102 -1656.820798
16867    gdb_16868                  O=C1CCC2CC2N1       3.94447    1.872430    1.415000   3.7728   68.21 -0.2336  0.0354  0.2691   881.8382  0.145309 -363.898593 -363.891842 -363.890897 -363.929522  26.691 -1673.606664 -1684.479512 -1693.962428 -1559.264484
16868    gdb_16869                  O=C1CCC2CC2O1       3.96985    1.938660    1.451970   4.3587   64.13 -0.2555  0.0151  0.2707   853.5475  0.132364 -383.768958 -383.762373 -383.761429 -383.799794  25.637 -1604.530473 -1614.618935 -1623.509483 -1496.867499
16869    gdb_16870                  O=C1CCC2CN2C1       4.01819    1.841250    1.386960   3.2110   67.77 -0.2324 -0.0164  0.2161   888.0346  0.143685 -363.859330 -363.852512 -363.851568 -363.890424  26.688 -1648.968778 -1659.799583 -1669.283127 -1534.730137
16870    gdb_16871                  O=C1CCC2NC2C1       3.98081    1.793040    1.353710   3.2947   67.33 -0.2332 -0.0096  0.2236   900.6000  0.144175 -363.869140 -363.862273 -363.861329 -363.900502  26.794 -1655.124641 -1665.924698 -1675.408242 -1541.054172
16871    gdb_16872                  O=C1CCC2OC2C1       3.39148    2.055780    1.553490   3.7157   63.83 -0.2431 -0.0154  0.2277   834.0833  0.131743 -383.755521 -383.748738 -383.747794 -383.786791  25.806 -1596.098634 -1606.062850 -1614.953397 -1488.707999
16872    gdb_16873                  O=C1CCN2CC2C1       3.51405    1.978100    1.540020   1.5843   67.54 -0.2316 -0.0185  0.2131   852.4864  0.143896 -363.858949 -363.852002 -363.851058 -363.890664  26.564 -1648.729697 -1659.479553 -1668.963097 -1534.880739
16873    gdb_16874                  O=C1CN2CC2CN1       4.27883    1.866040    1.416680   4.3118   64.64 -0.2354  0.0262  0.2616   858.8032  0.133246 -379.926024 -379.919328 -379.918384 -379.956881  25.961 -1542.215692 -1552.233873 -1561.124420 -1434.205705
16874    gdb_16875                  O=C1CN2CC2CO1       3.82105    2.079660    1.638150   3.4980   60.68 -0.2391  0.0046  0.2437   788.2101  0.120693 -399.803886 -399.797424 -399.796480 -399.834559  24.711 -1477.843936 -1487.120401 -1495.417953 -1376.456052
16875    gdb_16876                  O=C1CNC2CC2C1       4.11362    1.822780    1.394830   2.9841   67.91 -0.2215 -0.0088  0.2127   885.9743  0.144210 -363.865671 -363.858860 -363.857916 -363.896639  26.989 -1652.947812 -1663.783010 -1673.266554 -1538.630105
16876    gdb_16877                  O=C1CNC2CC2N1       4.15262    1.899840    1.435620   3.9315   65.30 -0.2180  0.0345  0.2525   854.9288  0.133545 -379.933611 -379.926925 -379.925981 -379.964384  26.355 -1546.976602 -1557.001059 -1565.891606 -1438.913905
16877    gdb_16878                  O=C1CNC2CC2O1       4.18441    1.967320    1.473630   4.6511   61.21 -0.2336  0.0134  0.2470   826.6218  0.120657 -399.803988 -399.797491 -399.796547 -399.834644  25.238 -1477.907942 -1487.162445 -1495.459996 -1376.509390
16878    gdb_16879                  O=C1COC2CC2C1       4.18786    1.856660    1.420060   2.3499   64.08 -0.2298 -0.0174  0.2124   861.2951  0.131433 -383.742751 -383.736066 -383.735122 -383.773685  26.045 -1588.085344 -1598.111056 -1607.001603 -1480.483866
16879    gdb_16880                  O=C1COC2CC2N1       4.21959    1.936640    1.463890   3.6145   61.57 -0.2332  0.0239  0.2571   829.9250  0.120813 -399.811024 -399.804478 -399.803534 -399.841744  25.372 -1482.323095 -1491.546850 -1499.844401 -1380.964704
16880    gdb_16881                  O=C1COC2CC2O1       4.25350    2.003610    1.500270   3.6648   57.56 -0.2535  0.0024  0.2560   802.6741  0.107960 -419.680950 -419.674602 -419.673657 -419.711550  24.210 -1412.971428 -1421.430877 -1429.134805 -1318.275300
16881    gdb_16882                  O=C1NC2CC2CO1       4.03610    2.027020    1.583420   4.9154   60.95 -0.2437  0.0462  0.2899   800.8403  0.121599 -399.830370 -399.823932 -399.822988 -399.860973  24.926 -1494.462884 -1503.754410 -1512.051961 -1393.031074
16882    gdb_16883                  O=C1NCC2CC2N1       3.93564    1.991220    1.533830   3.9272   64.59 -0.2311  0.0592  0.2903   828.8769  0.134369 -379.957507 -379.950879 -379.949934 -379.988178  26.092 -1561.971557 -1572.032409 -1580.922329 -1453.844854
16883    gdb_16884                  O=C1NCC2CC2O1       4.01181    2.039600    1.561980   4.9356   60.88 -0.2541  0.0488  0.3028   805.3192  0.121623 -399.829390 -399.822945 -399.822001 -399.860031  24.878 -1493.847925 -1503.135059 -1511.432610 -1392.439961
16884    gdb_16885                  O=C1OCC2CC2O1       4.11970    2.078190    1.618550   5.3596   57.30 -0.2767  0.0327  0.3094   776.3778  0.108679 -419.700453 -419.694172 -419.693228 -419.731047  23.817 -1425.209736 -1433.711228 -1441.415783 -1330.509843
16885    gdb_16886                  CC1=CC2CC2CC1       3.75258    1.766580    1.386640   0.2973   81.04 -0.2126  0.0294  0.2420   968.4947  0.179311 -311.883386 -311.876003 -311.875058 -311.914539  29.693 -1949.001538 -1962.144714 -1973.406618 -1815.307608
16886    gdb_16887                  CC1=CC2CC2OC1       3.93198    1.836150    1.436180   1.0932   73.93 -0.2152  0.0209  0.2361   914.0588  0.154761 -347.795453 -347.788200 -347.787256 -347.826620  28.421 -1757.489557 -1768.936576 -1779.013115 -1636.919350
16887    gdb_16888                  CC1=CC2NC2CC1       3.85304    1.788910    1.402790   1.1935   77.58 -0.2169  0.0223  0.2392   943.4571  0.167852 -327.925554 -327.918296 -327.917352 -327.956643  28.891 -1826.858167 -1839.190601 -1849.860136 -1699.501450
16888    gdb_16889                  CC1=CC2OC2CC1       3.90514    1.807860    1.414800   1.8941   73.52 -0.2294  0.0078  0.2372   921.6576  0.155068 -347.810343 -347.803171 -347.802227 -347.841410  28.135 -1766.833166 -1778.331013 -1788.407553 -1646.200208
16889    gdb_16890                  CC1=NC2CC2CO1       4.05781    1.937760    1.508780   1.6982   69.59 -0.2273  0.0249  0.2522   869.8860  0.143597 -363.871352 -363.864202 -363.863258 -363.902591  27.293 -1656.512691 -1667.135163 -1676.618707 -1542.365039
16890    gdb_16891                  CC1=CCC2CC2C1       3.63361    1.793720    1.391900   0.2741   80.52 -0.2257  0.0350  0.2606   967.3394  0.179020 -311.883511 -311.876035 -311.875091 -311.914909  29.714 -1949.079977 -1962.164795 -1973.427326 -1815.539787
16891    gdb_16892                  CC1=CCC2OC2C1       3.79686    1.821750    1.389910   1.8059   73.43 -0.2332  0.0299  0.2631   930.7568  0.154812 -347.811619 -347.804370 -347.803426 -347.842915  28.133 -1767.633867 -1779.083396 -1789.159936 -1647.144609
16892    gdb_16893                  CC1=NCC2CC2O1       3.98251    1.940070    1.473430   1.6346   69.07 -0.2389  0.0347  0.2736   880.4411  0.143316 -363.869554 -363.862330 -363.861386 -363.901095  27.410 -1655.384430 -1665.960466 -1675.444010 -1541.426285
16893    gdb_16894                  CC1CC2CC2C=C1       3.96168    1.714510    1.337320   0.3252   80.28 -0.2275  0.0233  0.2508   980.7213  0.179169 -311.875446 -311.868065 -311.867121 -311.906761  29.626 -1944.019117 -1957.163548 -1968.426080 -1810.426843
16894    gdb_16895                  CC1CC2NC2C=C1       3.98994    1.741410    1.349840   1.5531   76.68 -0.2328  0.0154  0.2482   956.3804  0.167827 -327.915826 -327.908577 -327.907633 -327.947101  28.792 -1820.753759 -1833.091841 -1843.761377 -1693.513759
16895    gdb_16896                  CC1CC2OC2C=C1       3.97755    1.767410    1.365630   2.0863   72.40 -0.2435  0.0022  0.2457   933.3293  0.155043 -347.799339 -347.792166 -347.791222 -347.830651  28.057 -1759.928057 -1771.425277 -1781.501816 -1639.448839
16896    gdb_16897                  CC1OC2CC2C=C1       3.99333    1.880750    1.439650   1.1000   73.69 -0.2322  0.0141  0.2464   905.8063  0.154655 -347.795117 -347.787952 -347.787008 -347.826261  28.314 -1757.278714 -1768.780954 -1778.857493 -1636.694074
16897    gdb_16898                  OC1CC2CC2C=C1       4.03715    1.742870    1.353650   1.3462   72.74 -0.2340  0.0181  0.2520   926.8098  0.155559 -347.798646 -347.791485 -347.790541 -347.829794  28.491 -1759.493193 -1770.997943 -1781.074482 -1638.911063
16898    gdb_16899                  OC1CC2NC2C=C1       4.08151    1.767680    1.364470   2.5132   69.16 -0.2387  0.0100  0.2486   903.3705  0.144159 -363.838406 -363.831377 -363.830432 -363.869489  27.673 -1635.838779 -1646.537180 -1656.020096 -1521.593236
16899    gdb_16900                  OC1CC2OC2C=C1       4.07589    1.793000    1.379550   2.9042   64.94 -0.2488 -0.0038  0.2450   881.0389  0.131379 -383.721400 -383.714453 -383.713509 -383.752496  26.931 -1574.687400 -1584.548704 -1593.439251 -1467.187578
16900    gdb_16901                  OC1CN2CC2C=C1       4.13644    1.809090    1.392230   1.7838   69.56 -0.2177  0.0100  0.2277   890.8370  0.143524 -363.831183 -363.824098 -363.823153 -363.862296  27.668 -1631.306282 -1641.969542 -1651.452458 -1517.079564
16901    gdb_16902                   CC1CC2CC2CO1       3.74727    1.796820    1.415820   1.2328   74.41 -0.2437  0.0828  0.3265   949.0300  0.179063 -349.005457 -348.998033 -348.997089 -349.036850  29.486 -1888.926337 -1902.043157 -1913.305689 -1755.126985
16902    gdb_16903                   CC1CC2NC2CO1       3.83723    1.809840    1.411270   2.4976   71.31 -0.2394  0.0717  0.3111   931.0155  0.167596 -365.046919 -365.039632 -365.038688 -365.078198  28.684 -1766.339944 -1778.653553 -1789.323088 -1638.846430
16903    gdb_16904                   CC1CC2OC2CO1       3.87290    1.831680    1.424740   2.3848   67.46 -0.2541  0.0854  0.3395   908.9295  0.154758 -384.931615 -384.924425 -384.923480 -384.962836  27.927 -1706.256584 -1717.742509 -1727.818421 -1585.464239
16904    gdb_16905                   CC1CCC2CC2C1       3.55679    1.693560    1.325640   0.2033   80.98 -0.2580  0.0809  0.3389  1020.0188  0.203015 -313.082677 -313.074982 -313.074038 -313.114231  31.089 -2073.715815 -2088.440313 -2100.888837 -1926.902554
16905    gdb_16906                   CC1CCC2CC2O1       3.66538    1.820500    1.396110   1.3101   74.63 -0.2359  0.0857  0.3216   954.6323  0.178637 -349.003872 -348.996398 -348.995453 -349.035231  29.771 -1887.931735 -1901.017180 -1912.279084 -1754.111048
16906    gdb_16907                   CC1CCC2OC2C1       3.63615    1.750990    1.363900   1.7962   73.95 -0.2567  0.0833  0.3400   967.9527  0.178955 -349.013629 -349.006191 -349.005247 -349.045021  29.457 -1894.054340 -1907.162376 -1918.424907 -1760.254361
16907    gdb_16908                   CC1CN2CC2CO1       3.81572    1.855860    1.455710   0.5249   71.20 -0.2179  0.0891  0.3070   914.4933  0.167228 -365.037723 -365.030421 -365.029477 -365.069062  28.575 -1760.569371 -1772.873567 -1783.543103 -1633.113508
16908    gdb_16909                   CC1COC2CC2C1       3.72594    1.756350    1.374850   1.3193   73.73 -0.2227  0.0794  0.3020   963.6071  0.178800 -348.996678 -348.989177 -348.988233 -349.028133  29.750 -1883.417435 -1896.485938 -1907.748469 -1749.656989
16909    gdb_16910                   CC1COC2CC2O1       3.85532    1.882230    1.443280   0.5169   67.53 -0.2264  0.0832  0.3096   901.0459  0.154315 -384.915946 -384.908641 -384.907696 -384.947237  28.442 -1696.424146 -1707.837907 -1717.913819 -1575.675727
16910    gdb_16911                   CC1OCC2CC2O1       3.88732    1.925390    1.485680   1.5967   67.62 -0.2467  0.0877  0.3344   887.1591  0.154828 -384.931767 -384.924603 -384.923658 -384.962900  28.033 -1706.351966 -1717.854206 -1727.930118 -1585.504400
16911    gdb_16912                   OC1CCC2CC2C1       3.61215    1.724270    1.342660   1.4675   73.71 -0.2554  0.0746  0.3300   964.8642  0.179613 -349.007490 -349.000072 -348.999128 -349.038804  29.851 -1890.202063 -1903.322648 -1914.585180 -1756.353138
16912    gdb_16913                   OC1CCC2CN2C1       3.67284    1.786160    1.381060   2.3716   70.55 -0.2171  0.0712  0.2882   929.5826  0.167600 -365.039465 -365.032102 -365.031158 -365.070830  29.073 -1761.662492 -1773.928410 -1784.597945 -1634.222944
16913    gdb_16914                   OC1CCC2OC2C1       3.69904    1.783440    1.382270   2.5348   66.75 -0.2603  0.0741  0.3345   913.2889  0.155459 -384.937954 -384.930784 -384.929839 -384.969130  28.236 -1710.234364 -1721.732839 -1731.808751 -1589.413781
16914    gdb_16915                   OC1CCN2CC2C1       3.80811    1.733350    1.365290   1.2274   70.67 -0.2213  0.0757  0.2969   935.7246  0.167698 -365.040876 -365.033574 -365.032629 -365.072114  29.024 -1762.547907 -1774.852103 -1785.521011 -1635.028665
16915    gdb_16916                   OC1COC2CC2C1       3.78310    1.789030    1.394000   0.5452   66.49 -0.2261  0.0701  0.2963   909.2066  0.155397 -384.920032 -384.912829 -384.911885 -384.951209  28.494 -1698.988148 -1710.465915 -1720.542454 -1578.168192
16916    gdb_16917                 N=C1OC2CC1C=C2       3.87162    2.266320    2.075290   2.9890   65.68 -0.2515 -0.0143  0.2371   715.0432  0.122299 -362.673146 -362.667516 -362.666572 -362.702635  23.367 -1532.479262 -1542.278443 -1550.575994 -1430.604431
16917    gdb_16918                 N=C1OC2OC1C=C2       4.04672    2.332720    2.124410   2.5532   57.95 -0.2653 -0.0279  0.2374   675.4613  0.097876 -398.592070 -398.586623 -398.585679 -398.621468  22.048 -1345.270109 -1353.406391 -1360.517951 -1256.453113
16918    gdb_16919                 O=C1CC2CC1C=C2       3.64644    2.209720    1.996400   2.8437   68.08 -0.2231 -0.0179  0.2052   742.7815  0.133368 -346.632353 -346.626467 -346.625523 -346.662117  24.380 -1655.485459 -1666.013177 -1674.903725 -1547.405819
16919    gdb_16920                 O=C1CC2OC1C=C2       3.79499    2.272950    2.035290   2.6419   60.69 -0.2295 -0.0296  0.1999   703.9554  0.109036 -382.549058 -382.543352 -382.542408 -382.578740  23.049 -1466.883864 -1475.746801 -1483.451356 -1371.867706
16920    gdb_16921                 O=C1NC2CC1C=C2       3.79510    2.249440    2.050870   3.5932   64.08 -0.2308 -0.0147  0.2161   716.2888  0.122585 -362.692861 -362.687179 -362.686235 -362.722351  23.661 -1544.850602 -1554.617152 -1562.914703 -1442.976398
16921    gdb_16922                 O=C1OC2CC1C=C2       3.89639    2.274150    2.084380   4.2681   60.36 -0.2489 -0.0246  0.2242   697.2327  0.110118 -382.573991 -382.568506 -382.567562 -382.603408  22.418 -1482.529546 -1491.531162 -1499.235718 -1387.347098
16922    gdb_16923                 O=C1OC2OC1C=C2       4.06615    2.341680    2.134140   3.6401   52.73 -0.2628 -0.0398  0.2230   658.0062  0.085656 -418.491224 -418.485917 -418.484973 -418.520555  21.118 -1294.259275 -1301.594856 -1308.113419 -1212.137800
16923    gdb_16924                  N=C1OC2CC1CO2       3.84178    2.198670    2.016630   2.4089   60.88 -0.2629  0.0236  0.2865   724.0256  0.122365 -399.820153 -399.814410 -399.813465 -399.849901  23.163 -1488.051625 -1497.779269 -1506.076193 -1386.083295
16924    gdb_16925                  N=C1OC2CCC1C2       3.60633    2.161890    1.970080   3.1713   68.17 -0.2518  0.0345  0.2863   767.8483  0.146382 -363.896860 -363.890833 -363.889889 -363.926796  24.779 -1672.519190 -1683.846355 -1693.329899 -1557.553894
16925    gdb_16926                  N=C1OC2CCC1O2       3.78830    2.217290    2.003950   2.6548   60.51 -0.2638  0.0222  0.2860   728.6480  0.122278 -399.822038 -399.816225 -399.815281 -399.851878  23.298 -1489.234479 -1498.918198 -1507.215750 -1387.323880
16926    gdb_16927                  N=C1OC2CNC1C2       3.71449    2.191580    1.990940   3.9362   64.85 -0.2354  0.0283  0.2637   745.4609  0.134757 -379.929013 -379.923072 -379.922127 -379.958867  24.277 -1544.091316 -1554.583266 -1563.473186 -1435.451938
16927    gdb_16928                  N=C1OC2COC1C2       3.78553    2.219590    2.021190   3.4535   61.59 -0.2544  0.0182  0.2726   724.8931  0.122002 -399.809689 -399.803892 -399.802948 -399.839453  23.358 -1481.485371 -1491.179130 -1499.476681 -1379.527081
16928    gdb_16929                  O=C1CC2CC1CO2       3.63250    2.122360    1.921570   2.3141   63.27 -0.2406 -0.0170  0.2236   755.7975  0.132918 -383.768835 -383.762732 -383.761787 -383.798976  24.475 -1604.453289 -1614.844211 -1623.734131 -1496.354196
16929    gdb_16930                  O=C1CC2CCC1C2       3.42993    2.094300    1.876940   3.0200   70.12 -0.2303 -0.0075  0.2228   799.7210  0.157235 -347.850696 -347.844374 -347.843430 -347.880997  25.875 -1792.155036 -1804.186266 -1814.262806 -1671.041407
16930    gdb_16931                  O=C1CC2CCC1O2       3.57042    2.151860    1.907610   2.6342   62.81 -0.2331 -0.0185  0.2145   760.6319  0.133028 -383.772271 -383.766128 -383.765184 -383.802514  24.527 -1606.609410 -1616.975231 -1625.865779 -1498.574323
16931    gdb_16932                  O=C1CC2COC1C2       3.60959    2.144580    1.931460   3.6219   63.56 -0.2281 -0.0191  0.2090   755.6525  0.132948 -383.765643 -383.759540 -383.758596 -383.795770  24.462 -1602.450281 -1612.841202 -1621.731750 -1494.342402
16932    gdb_16933                  O=C1CC2COC1O2       3.78050    2.208700    1.965910   3.2001   56.22 -0.2382 -0.0260  0.2122   716.0845  0.109097 -419.692481 -419.686623 -419.685679 -419.722471  22.873 -1420.207234 -1428.974162 -1436.678718 -1325.128326
16933    gdb_16934                  O=C1CC2OCC1O2       3.78794    2.188610    1.959840   1.1208   55.89 -0.2462 -0.0291  0.2171   716.1579  0.108872 -419.693533 -419.687655 -419.686711 -419.723565  22.949 -1420.867374 -1429.621752 -1437.326307 -1325.814820
16934    gdb_16935                  O=C1CN2CCC1C2       3.57182    2.150890    1.913680   2.2925   66.37 -0.2169 -0.0141  0.2028   769.9213  0.145831 -363.879261 -363.873146 -363.872201 -363.909361  24.895 -1661.475660 -1672.747604 -1682.230520 -1546.613275
16935    gdb_16936                  O=C1NC2CCC1C2       3.55549    2.141030    1.950240   3.8403   66.81 -0.2321  0.0332  0.2653   768.6397  0.146641 -363.917786 -363.911695 -363.910751 -363.947736  25.097 -1685.650444 -1696.937448 -1706.420992 -1570.693933
16936    gdb_16937                  O=C1NC2COC1C2       3.73879    2.194030    1.999810   4.3158   60.24 -0.2319  0.0179  0.2498   726.1766  0.122262 -399.830665 -399.824793 -399.823849 -399.860454  23.707 -1494.647999 -1504.294695 -1512.592247 -1392.705397
16937    gdb_16938                  O=C1OC2CC1CO2       3.86647    2.205570    2.029390   3.9155   55.77 -0.2701  0.0050  0.2751   705.5634  0.110194 -419.720723 -419.715121 -419.714176 -419.750398  22.223 -1437.929343 -1446.856914 -1454.560842 -1342.652769
16938    gdb_16939                  O=C1OC2CCC1C2       3.62512    2.171570    1.985100   4.4111   62.95 -0.2586  0.0172  0.2758   748.6959  0.134270 -383.798556 -383.792680 -383.791736 -383.828413  23.805 -1623.103484 -1633.636850 -1642.527398 -1514.826179
16939    gdb_16940                  O=C1OC2CCC1O2       3.80353    2.228460    2.020630   3.7223   55.45 -0.2638  0.0038  0.2676   709.5193  0.110102 -419.722311 -419.716645 -419.715701 -419.752074  22.349 -1438.925828 -1447.813238 -1455.517793 -1343.704474
16940    gdb_16941                  O=C1OC2CNC1C2       3.73167    2.201360    2.008060   5.1851   59.59 -0.2388  0.0114  0.2502   726.3209  0.122586 -399.830327 -399.824518 -399.823574 -399.860116  23.359 -1494.435901 -1504.122130 -1512.419682 -1392.493299
16941    gdb_16942                  O=C1OC2COC1C2       3.80454    2.228160    2.037170   4.3610   56.35 -0.2529  0.0003  0.2533   706.1481  0.109863 -419.710186 -419.704530 -419.703586 -419.739885  22.415 -1431.317281 -1440.210966 -1447.915522 -1336.055767
16942    gdb_16943                 CC1=CC2CC1C=C2       3.81820    2.023350    1.855800   0.3016   75.94 -0.2112  0.0045  0.2157   817.5113  0.156088 -310.666194 -310.659693 -310.658748 -310.696383  26.941 -1813.054224 -1824.973757 -1835.049669 -1692.126337
16943    gdb_16944                 CC1=CC2OC1C=C2       3.97741    2.067220    1.893600   1.8788   67.90 -0.2121 -0.0109  0.2012   778.2996  0.131458 -346.579502 -346.573113 -346.572169 -346.609675  25.843 -1622.320981 -1632.533062 -1641.423609 -1514.497992
16944    gdb_16945                  CC1=CC2CC1CO2       3.74920    1.978200    1.835700   1.7980   72.03 -0.2298  0.0173  0.2471   822.1763  0.156129 -347.809939 -347.803312 -347.802368 -347.840377  26.759 -1766.579652 -1778.419492 -1788.496031 -1645.551991
16945    gdb_16946                  CC1=CC2CCC1C2       3.53891    1.954330    1.797090   0.2969   79.23 -0.2212  0.0317  0.2529   866.0691  0.180283 -311.892228 -311.885361 -311.884417 -311.922813  28.227 -1954.549973 -1968.016944 -1979.279475 -1820.499618
16946    gdb_16947                  CC1=CC2CCC1O2       3.71212    1.994260    1.825890   1.7354   71.60 -0.2320  0.0213  0.2533   826.2728  0.156146 -347.813501 -347.806803 -347.805858 -347.844050  26.858 -1768.814839 -1780.610126 -1790.686038 -1647.856832
16947    gdb_16948                  CC1=CC2COC1C2       3.69955    2.010050    1.847220   1.3496   72.31 -0.2308  0.0183  0.2491   821.0543  0.156105 -347.809943 -347.803296 -347.802352 -347.840405  26.786 -1766.582162 -1778.409452 -1788.485991 -1645.569561
16948    gdb_16949                  CC1=CC2COC1O2       3.87833    2.066250    1.888010   1.7612   64.60 -0.2378  0.0083  0.2460   778.9727  0.131972 -383.734293 -383.727838 -383.726894 -383.764689  25.355 -1582.777873 -1592.947912 -1601.838459 -1474.838795
16949    gdb_16950                  CC1=CC2OCC1O2       3.93192    2.023780    1.873390   2.1993   64.31 -0.2359  0.0071  0.2430   781.8011  0.131983 -383.733748 -383.727302 -383.726357 -383.764139  25.337 -1582.435881 -1592.611567 -1601.501487 -1474.493665
16950    gdb_16951                  CC1CC2CC1C=C2       3.29726    2.139970    1.964520   0.2110   77.83 -0.2317  0.0231  0.2547   823.7618  0.180513 -311.884921 -311.878272 -311.877328 -311.915179  27.974 -1949.964765 -1963.568532 -1974.831064 -1815.709214
16951    gdb_16952                  CC1CC2OC1C=C2       3.41893    2.199280    2.000470   1.5988   70.12 -0.2434  0.0118  0.2552   783.1444  0.156361 -347.805880 -347.799422 -347.798478 -347.836063  26.605 -1764.032593 -1775.978482 -1786.055021 -1642.844917
16952    gdb_16953                  CC1OC2CC1C=C2       3.40933    2.249520    2.073830   1.3903   70.89 -0.2344  0.0092  0.2436   771.5924  0.156178 -347.806795 -347.800367 -347.799423 -347.836880  26.652 -1764.606764 -1776.571478 -1786.648017 -1643.357592
16953    gdb_16954                  CC1OC2OC1C=C2       3.55389    2.310130    2.114010   1.7563   63.11 -0.2430 -0.0016  0.2413   731.3492  0.132038 -383.730742 -383.724525 -383.723581 -383.760724  25.224 -1580.549589 -1590.868974 -1599.759522 -1472.350722
16954    gdb_16955                  OC1CC2CC1C=C2       3.32154    2.218370    2.026560   1.5691   70.42 -0.2354  0.0104  0.2458   770.7802  0.157149 -347.811109 -347.804791 -347.803847 -347.841112  26.631 -1767.313838 -1779.347578 -1789.424117 -1646.013210
16955    gdb_16956                  OC1CC2OC1C=C2       3.46192    2.288410    2.064960   1.9354   63.09 -0.2412  0.0135  0.2547   731.1691  0.132625 -383.729300 -383.723018 -383.722074 -383.759385  25.493 -1579.644721 -1589.923318 -1598.813866 -1471.510488
16956    gdb_16957                   CC1CC2CC1CO2       3.26524    2.057480    1.896580   1.6551   73.13 -0.2347  0.0807  0.3154   838.5941  0.180375 -349.022167 -349.015363 -349.014419 -349.052809  27.904 -1899.412012 -1912.917888 -1924.180420 -1765.141401
16957    gdb_16958                   CC1CC2CCC1C2       3.10274    2.021650    1.845200   0.1134   79.98 -0.2803  0.0775  0.3577   884.3106  0.204554 -313.101343 -313.094318 -313.093374 -313.132134  29.346 -2085.428898 -2100.573827 -2113.022351 -1938.136848
16958    gdb_16959                   CC1CC2CCC1O2       3.23171    2.067790    1.870890   1.4228   72.47 -0.2480  0.0773  0.3253   844.2647  0.180625 -349.027338 -349.020473 -349.019529 -349.058149  27.931 -1902.656861 -1916.124459 -1927.386991 -1768.492299
16959    gdb_16960                   CC1CC2COC1C2       3.22286    2.134580    1.935710   1.5750   73.13 -0.2361  0.0811  0.3172   828.3393  0.180289 -349.024228 -349.017380 -349.016436 -349.054884  27.919 -1900.705308 -1914.183574 -1925.446106 -1766.443483
16960    gdb_16961                   CC1CC2COC1O2       3.35700    2.192540    1.968820   1.7026   65.51 -0.2510  0.0830  0.3340   787.7213  0.156505 -384.953799 -384.947199 -384.946255 -384.984332  26.335 -1720.177244 -1732.033399 -1742.109939 -1598.953173
16961    gdb_16962                   CC1CC2OCC1O2       3.39593    2.118380    1.932740   1.8738   65.51 -0.2491  0.0826  0.3318   796.9714  0.156570 -384.951843 -384.945252 -384.944307 -384.982425  26.327 -1718.949836 -1730.811639 -1740.887551 -1597.756513
16962    gdb_16963                   CC1OC2CC1CO2       3.37572    2.176660    2.017730   2.4010   66.02 -0.2451  0.0867  0.3318   782.3624  0.156408 -384.953020 -384.946489 -384.945545 -384.983471  26.329 -1719.688414 -1731.587868 -1741.664407 -1598.412888
16963    gdb_16964                   CC1OC2CCC1C2       3.20018    2.127400    1.962660   1.4740   73.28 -0.2327  0.0830  0.3157   827.7740  0.180334 -349.026661 -349.019886 -349.018942 -349.057186  27.980 -1902.232038 -1915.756112 -1927.018643 -1767.888008
16964    gdb_16965                   CC1OC2CCC1O2       3.35010    2.176370    1.990780   1.7363   65.67 -0.2456  0.0846  0.3302   788.0332  0.156345 -384.956671 -384.950051 -384.949107 -384.987226  26.502 -1721.979450 -1733.823055 -1743.899594 -1600.769184
16965    gdb_16966                   CC1OC2COC1C2       3.32410    2.243740    2.048520   1.2458   66.44 -0.2388  0.0918  0.3306   774.8410  0.156099 -384.946763 -384.940211 -384.939267 -384.977107  26.510 -1715.762091 -1727.648366 -1737.724906 -1594.419420
16966    gdb_16967                   OC1CC2CC1CO2       3.28430    2.128110    1.956820   1.1250   65.67 -0.2434  0.0698  0.3132   785.0114  0.156682 -384.947579 -384.940947 -384.940003 -384.978156  26.817 -1716.274138 -1728.110213 -1738.186752 -1595.077677
16967    gdb_16968                   OC1CC2CCC1C2       3.13759    2.105770    1.911770   1.3233   72.88 -0.2561  0.0770  0.3331   828.0424  0.180946 -349.027401 -349.020577 -349.019633 -349.058053  28.204 -1902.696394 -1916.189720 -1927.452252 -1768.432059
16968    gdb_16969                   OC1CC2CCC1O2       3.24875    2.171580    1.945970   1.7993   65.47 -0.2502  0.0703  0.3206   786.7800  0.157043 -384.952421 -384.945797 -384.944852 -384.983029  26.752 -1719.312537 -1731.153631 -1741.229543 -1598.135529
16969    gdb_16970                   OC1CC2COC1C2       3.24355    2.243280    2.016870   2.4360   65.73 -0.2441  0.0783  0.3224   770.1778  0.157351 -384.951650 -384.945351 -384.944407 -384.981798  26.161 -1718.828727 -1730.873762 -1740.950302 -1597.363065
16970    gdb_16971                   OC1CC2COC1O2       3.37099    2.309320    2.051940   1.8733   58.24 -0.2534  0.0798  0.3332   730.1170  0.133444 -420.880033 -420.873954 -420.873010 -420.910082  24.640 -1537.555182 -1547.960537 -1556.851084 -1429.142335
16971    gdb_16972                   OC1CC2OCC1O2       3.43322    2.214700    2.005710   2.3303   58.49 -0.2499  0.0657  0.3156   741.2095  0.132939 -420.876247 -420.869894 -420.868950 -420.906583  25.168 -1535.179433 -1545.412850 -1554.303397 -1426.946681
16972    gdb_16973              C1CC23CC(C=C2)C13       3.87119    2.259110    2.142780   0.1893   76.84 -0.2158  0.0129  0.2288   747.4554  0.155977 -310.561179 -310.555327 -310.554382 -310.590502  25.803 -1747.156366 -1759.483153 -1769.559065 -1625.685056
16973    gdb_16974              C1CC23CC(C=C2)N13       3.91653    2.344580    2.226670   0.7911   73.40 -0.2114  0.0063  0.2177   719.3959  0.143727 -326.606562 -326.600770 -326.599826 -326.635842  25.252 -1627.030436 -1638.505693 -1647.989236 -1511.909517
16974    gdb_16975              C1CC23OC(C=C2)C13       4.04560    2.301660    2.165690   2.0397   68.87 -0.2283 -0.0076  0.2207   710.7264  0.131234 -346.466033 -346.460251 -346.459306 -346.495348  24.907 -1551.118162 -1561.711141 -1570.601061 -1442.756770
16975    gdb_16976                C1NC2C3OC12C=C3       4.12826    2.328360    2.168080   1.7561   65.34 -0.2231 -0.0178  0.2053   690.0214  0.119611 -362.493535 -362.487781 -362.486836 -362.522866  24.388 -1419.771743 -1429.493112 -1437.790036 -1317.797765
16976    gdb_16977              C1OC23CC(C=C2)C13       4.02346    2.319590    2.171890   1.8087   68.79 -0.2289  0.0035  0.2324   706.2449  0.131774 -346.467209 -346.461531 -346.460587 -346.496446  24.505 -1551.856112 -1562.514353 -1571.404900 -1443.445775
16977    gdb_16978                C1OC2C3CC12C=C3       4.00455    2.327520    2.184920   1.8230   69.09 -0.2249  0.0056  0.2305   705.7477  0.131683 -346.468195 -346.462480 -346.461536 -346.497488  24.450 -1552.474836 -1563.109859 -1572.000406 -1444.099639
16978    gdb_16979                C1OC2C3NC12C=C3       4.10917    2.359300    2.202870   1.5719   65.27 -0.2236 -0.0097  0.2139   684.5857  0.120032 -362.497130 -362.491491 -362.490546 -362.526378  23.918 -1422.027638 -1431.821171 -1440.118095 -1320.001577
16979    gdb_16980                C1OC2C3OC12C=C3       4.20909    2.353080    2.183920   0.5831   61.75 -0.2460 -0.0201  0.2259   672.9355  0.106773 -382.368954 -382.363285 -382.362340 -382.398267  23.619 -1353.866983 -1362.753138 -1370.457066 -1258.619274
16980    gdb_16981               C1CC23CC(CC2)C13       3.66229    2.119650    2.035890   0.0704   79.18 -0.2297  0.0858  0.3155   801.3322  0.180577 -311.788041 -311.781918 -311.780973 -311.817689  26.875 -1889.171693 -1903.105530 -1914.367434 -1754.533362
16981    gdb_16982               C1CC23CC(CO2)C13       3.80163    2.258810    2.160080   1.4941   72.18 -0.2214  0.0828  0.3041   745.6092  0.156129 -347.713955 -347.708032 -347.707087 -347.743439  25.587 -1706.348828 -1718.630434 -1728.706346 -1584.722524
16982    gdb_16983               C1CC23CC(OC2)C13       3.84527    2.155110    2.073650   1.6943   71.88 -0.2301  0.0705  0.3006   759.4694  0.156467 -347.705465 -347.699576 -347.698631 -347.734974  25.406 -1701.021277 -1713.324218 -1723.400130 -1579.410660
16983    gdb_16984               C1CC23CCC(O2)C13       4.20062    2.202400    1.942920   1.6247   70.98 -0.2413  0.0881  0.3294   767.3384  0.156384 -347.752689 -347.746690 -347.745746 -347.782294  25.576 -1730.654762 -1742.888677 -1752.965217 -1609.104386
16984    gdb_16985               C1OC23CC(CC2)C13       3.81974    2.165750    2.050230   1.8651   71.26 -0.2363  0.0592  0.2954   760.9099  0.156464 -347.693944 -347.687999 -347.687055 -347.723505  25.560 -1693.791746 -1706.059547 -1716.136086 -1572.213759
16985    gdb_16986               C1OC23CC(OC2)C13       4.01935    2.197340    2.087820   1.1170   64.20 -0.2407  0.0414  0.2821   719.7229  0.132212 -383.609313 -383.603589 -383.602645 -383.638741  24.136 -1504.351799 -1514.980546 -1523.871094 -1395.805292
16986    gdb_16987               C1OC23CN(CC2)C13       3.95244    2.200520    2.081380   0.8284   67.71 -0.2222  0.0383  0.2605   736.2481  0.144470 -363.711312 -363.705420 -363.704476 -363.740836  25.038 -1556.086151 -1567.498029 -1576.981573 -1440.862320
16987    gdb_16988                 C1OC2C3CC12CC3       3.78024    2.191750    2.080340   1.8325   71.50 -0.2427  0.0586  0.3013   756.7523  0.156425 -347.696427 -347.690460 -347.689515 -347.726028  25.461 -1695.349850 -1707.603846 -1717.679758 -1573.796965
16988    gdb_16989                 C1OC2C3CC12CO3       3.98632    2.225540    2.116470   2.4076   64.32 -0.2364  0.0432  0.2797   715.5662  0.132189 -383.613007 -383.607277 -383.606333 -383.642451  24.015 -1506.669817 -1517.294799 -1526.185347 -1398.133350
16989    gdb_16990                 C1OC2C3CC12OC3       3.91019    2.323240    2.207520   2.3781   64.78 -0.2315  0.0518  0.2833   704.2617  0.131906 -383.617363 -383.611625 -383.610681 -383.646784  24.087 -1509.403246 -1520.023208 -1528.913756 -1400.852347
16990    gdb_16991                 C1OC2C3CCC12N3       3.90028    2.185550    2.062520   0.8787   68.42 -0.2279  0.0422  0.2701   741.6745  0.144554 -363.725006 -363.719036 -363.718092 -363.754643  25.127 -1564.679259 -1576.042192 -1585.525735 -1449.526337
16991    gdb_16992                 C1OC2C3CCC12O3       3.98869    2.199380    2.075180   0.6363   64.39 -0.2480  0.0272  0.2752   725.1938  0.131454 -383.600915 -383.594963 -383.594019 -383.630563  24.705 -1499.081978 -1509.567653 -1518.458201 -1390.673523
16992    gdb_16993                C1C23CC=CC12CO3       3.78835    2.329880    2.117160   1.5620   68.07 -0.2241  0.0092  0.2334   720.9277  0.132286 -346.549566 -346.543587 -346.542643 -346.579190  24.706 -1603.535871 -1614.005231 -1622.895779 -1495.368380
16993    gdb_16994                C1C23CCC12C=CC3       3.69279    2.258410    2.020990   0.2899   75.71 -0.2143  0.0203  0.2345   769.0071  0.156314 -310.637962 -310.631720 -310.630776 -310.667773  26.262 -1795.338390 -1807.420448 -1817.496987 -1674.173304
16994    gdb_16995                C1C23CCC12N=CO3       3.86099    2.430640    2.231640   1.3083   63.12 -0.2251  0.0079  0.2330   686.9934  0.120823 -362.616293 -362.610489 -362.609545 -362.645780  23.762 -1496.803493 -1506.493487 -1514.791038 -1394.927407
16995    gdb_16996                C1C23COC12C=CC3       3.78851    2.325580    2.114750   1.9525   67.98 -0.2220  0.0065  0.2285   721.6672  0.132220 -346.549168 -346.543192 -346.542248 -346.578797  24.691 -1603.286123 -1613.757365 -1622.647913 -1495.121769
16996    gdb_16997                C1CC23NC12CC=C3       3.86404    2.269810    1.993520   1.7799   72.16 -0.2069  0.0065  0.2135   752.8666  0.144841 -326.676756 -326.670632 -326.669688 -326.706482  25.587 -1671.077802 -1682.344726 -1691.828270 -1556.236753
16997    gdb_16998                C1CC23OC12CC=C3       4.00455    2.287040    1.973640   2.0441   68.31 -0.2288  0.0026  0.2314   740.2982  0.131793 -346.559232 -346.553159 -346.552215 -346.588951  25.019 -1609.601373 -1620.011747 -1628.902295 -1501.493495
16998    gdb_16999                 C1C23CCC12CCC3       3.58341    2.120930    1.873270   0.4255   77.46 -0.2201  0.0840  0.3041   828.1504  0.180172 -311.848659 -311.842053 -311.841109 -311.878829  27.862 -1927.210033 -1940.840784 -1952.103315 -1792.899262
16999    gdb_17000                 C1C23CCC12COC3       3.75498    2.161000    1.945310   1.4881   70.39 -0.2313  0.0819  0.3132   778.0024  0.156416 -347.767163 -347.760799 -347.759855 -347.797212  26.113 -1739.737327 -1751.742202 -1761.818741 -1618.465565
17000    gdb_17001                 C1C23CCC12OCC3       3.65666    2.217810    1.984840   1.3166   70.06 -0.2114  0.0823  0.2937   775.3620  0.155886 -347.762067 -347.755612 -347.754668 -347.792218  26.506 -1736.539541 -1748.487313 -1758.563852 -1615.331785
17001    gdb_17002                 C1C23CCC12OCO3       3.56641    2.346030    2.209950   1.1528   62.72 -0.2262  0.0714  0.2977   715.5661  0.131599 -383.677625 -383.671424 -383.670480 -383.707592  25.012 -1547.218193 -1557.547619 -1566.438167 -1439.009914
17002    gdb_17003                 C1C23COC12CCC3       3.67398    2.181800    1.955660   1.8431   69.86 -0.2220  0.0696  0.2916   778.9434  0.156178 -347.761319 -347.754987 -347.754043 -347.791293  26.296 -1736.070164 -1748.095119 -1758.171659 -1614.751339
17003    gdb_17004                 C1C23CCOC12CO3       3.54700    2.308440    2.172030   1.0031   62.72 -0.2279  0.0515  0.2794   721.2940  0.131612 -383.671744 -383.665490 -383.664546 -383.701875  25.009 -1543.527813 -1553.823981 -1562.714528 -1435.422445
17004    gdb_17005                 C1C23COC12COC3       3.85345    2.222330    2.030740   1.2205   62.93 -0.2356  0.0515  0.2871   730.1255  0.132347 -383.677620 -383.671522 -383.670578 -383.707484  24.572 -1547.215056 -1557.609115 -1566.499662 -1438.942143
17005    gdb_17006                 C1CC23CCCC12N3       3.72760    2.150400    1.861510   1.4214   74.15 -0.2238  0.0790  0.3027   809.7822  0.168798 -327.893105 -327.886614 -327.885669 -327.923214  27.087 -1806.496127 -1819.309861 -1829.978769 -1678.524452
17006    gdb_17007                 C1CC23CCCC12O3       3.87052    2.163230    1.839150   2.0120   70.58 -0.2398  0.0888  0.3286   797.3973  0.155814 -347.776335 -347.769861 -347.768916 -347.806479  26.576 -1745.492840 -1757.428688 -1767.504600 -1624.280691
17007    gdb_17008                 C1CC23COCC12N3       3.87200    2.183470    1.930950   2.8975   67.09 -0.2346  0.0728  0.3075   762.2953  0.144870 -363.806855 -363.800570 -363.799625 -363.836914  25.372 -1616.040243 -1627.205511 -1636.688427 -1501.152130
17008    gdb_17009                 C1CC23COCC12O3       4.03309    2.190370    1.903750   2.5592   63.52 -0.2479  0.0665  0.3144   750.6316  0.131795 -383.687925 -383.681660 -383.680716 -383.718002  24.884 -1553.681536 -1563.970801 -1572.861349 -1445.542283
17009    gdb_17010                 C#CC1C2CC1C2=O       6.38132    1.391210    1.331010   2.5375   68.57 -0.2456  0.0031  0.2486   907.0543  0.106664 -345.330870 -345.324122 -345.323178 -345.361662  26.032 -1466.644783 -1474.854483 -1482.559038 -1372.581184
17010    gdb_17011                 N#CC1C2CC1C2=O       6.41014    1.404060    1.344720   1.3804   63.13 -0.2672 -0.0152  0.2520   878.1395  0.096375 -361.437052 -361.430665 -361.429721 -361.467666  23.949 -1384.670772 -1392.217823 -1399.329382 -1296.872850
17011    gdb_17012                 C#CC1C2NC1C2=O       6.92378    1.369430    1.322380   1.2888   65.81 -0.2522 -0.0081  0.2440   898.1820  0.095024 -361.362197 -361.355495 -361.354551 -361.393005  25.374 -1337.698586 -1345.047971 -1352.159531 -1250.022401
17012    gdb_17013                 N#CC1C2NC1C2=O       6.97227    1.381900    1.336500   2.3135   60.51 -0.2762 -0.0264  0.2498   868.9004  0.084748 -377.468395 -377.462061 -377.461116 -377.499000  23.298 -1255.734615 -1262.425744 -1268.943680 -1174.308420
17013    gdb_17014                 C#CC1C2OC1C2=O       7.06954    1.377570    1.327280   2.3402   61.57 -0.2615 -0.0228  0.2387   883.1231  0.081628 -381.233722 -381.227001 -381.226057 -381.264617  25.053 -1269.350306 -1275.799216 -1282.317779 -1188.466278
17014    gdb_17015                 N#CC1C2OC1C2=O       7.10560    1.390060    1.340790   2.1431   56.39 -0.2874 -0.0423  0.2452   854.5224  0.071302 -397.338468 -397.332114 -397.331169 -397.369158  22.994 -1186.475192 -1192.265217 -1198.190157 -1111.839899
17015    gdb_17016                 O=CC1C2CC1C2=O       5.87188    1.434460    1.375950   1.5469   62.99 -0.2532 -0.0426  0.2107   880.9697  0.106760 -382.505828 -382.499118 -382.498174 -382.536977  24.774 -1439.756650 -1447.989568 -1455.694123 -1345.661048
17016    gdb_17017                 O=CC1C2NC1C2=O       5.84726    1.338750    1.250360   1.9756   60.86 -0.2515 -0.0359  0.2156   925.1010  0.095327 -398.540860 -398.534186 -398.533242 -398.572164  24.197 -1313.135374 -1320.501702 -1327.613261 -1225.514409
17017    gdb_17018                 O=CN1C2CC1C2=O       5.54321    1.460570    1.404900   2.8933   60.75 -0.2565 -0.0210  0.2355   865.5145  0.094817 -398.551043 -398.544442 -398.543498 -398.582129  24.158 -1319.525298 -1326.937434 -1334.048993 -1231.767537
17018    gdb_17019                  CC1C2CC1C2C#C       3.94240    1.598710    1.322910   0.6730   79.01 -0.2527  0.0464  0.2991   977.3586  0.153768 -310.584805 -310.577341 -310.576397 -310.616139  29.576 -1761.981894 -1773.297136 -1783.373675 -1641.772504
17019    gdb_17020                  CC1C2CC1C2C#N       3.94690    1.620230    1.338570   4.1341   73.37 -0.3040  0.0261  0.3300   947.5693  0.143586 -326.693383 -326.686285 -326.685341 -326.724548  27.448 -1681.511394 -1692.167125 -1701.650668 -1567.573330
17020    gdb_17021                  CC1C2CN1C2C#C       4.08484    1.639350    1.362530   1.7068   75.75 -0.2296  0.0267  0.2562   943.4314  0.141916 -326.608684 -326.601284 -326.600339 -326.640017  28.883 -1628.362010 -1638.828232 -1648.311148 -1514.529367
17021    gdb_17022                  CC1C2CN1C2C#N       4.08649    1.661800    1.378490   4.3394   70.11 -0.2516  0.0050  0.2566   914.4606  0.131612 -342.714952 -342.707897 -342.706953 -342.746131  26.831 -1546.441965 -1556.235498 -1565.126045 -1438.890060
17022    gdb_17023                  CC1C2NC1C2C#N       4.12073    1.602240    1.334520   2.8977   70.05 -0.2601  0.0161  0.2762   931.7360  0.131871 -342.727820 -342.720793 -342.719849 -342.758955  26.839 -1554.516751 -1564.327854 -1573.218401 -1446.937235
17023    gdb_17024                  CC1C2OC1C2C#C       4.24683    1.575910    1.321040   1.4651   71.23 -0.2439  0.0334  0.2773   946.2796  0.128989 -346.499126 -346.491791 -346.490847 -346.530401  28.480 -1571.884317 -1581.502775 -1590.393323 -1464.752843
17024    gdb_17025                  CC1C2OC1C2C#N       4.25057    1.595630    1.335640   2.4051   65.87 -0.2659  0.0114  0.2773   917.0752  0.118662 -362.605696 -362.598704 -362.597760 -362.636818  26.445 -1490.153780 -1499.098293 -1507.395845 -1389.303671
17025    gdb_17026                  C#CC1C2CC1N2C       6.92969    1.310460    1.266040   1.1176   76.27 -0.2198  0.0416  0.2614   996.3149  0.141449 -326.608790 -326.601400 -326.600456 -326.639993  28.974 -1628.428526 -1638.901023 -1648.384567 -1514.514307
17026    gdb_17027                  N#CC1C2CC1N2C       6.92296    1.323130    1.278030   3.9012   70.63 -0.2369  0.0206  0.2576   966.2433  0.131180 -342.716437 -342.709398 -342.708454 -342.747481  26.904 -1547.373816 -1557.177389 -1566.067936 -1439.737197
17027    gdb_17028                  OC1C2CC1C2C#C       4.20973    1.598910    1.345550   1.0803   71.45 -0.2545  0.0441  0.2986   923.6022  0.130240 -346.512550 -346.505367 -346.504423 -346.543605  28.351 -1580.307998 -1590.021837 -1598.912385 -1473.038472
17028    gdb_17029                  OC1C2CC1C2C#N       4.21815    1.620400    1.361900   3.3444   65.98 -0.2785  0.0236  0.3021   893.9395  0.120043 -362.620836 -362.614028 -362.613084 -362.651712  26.213 -1499.654266 -1508.714241 -1517.011793 -1398.649790
17029    gdb_17030                  OC1C2NC1C2C#C       4.37077    1.592480    1.344230   2.1080   67.71 -0.2557  0.0327  0.2884   905.8493  0.119142 -362.550730 -362.543915 -362.542971 -362.581538  27.040 -1455.662120 -1464.717703 -1473.015254 -1354.614973
17030    gdb_17031                  OC1C2NC1C2C#N       4.37902    1.609110    1.357390   3.9290   62.41 -0.2744  0.0107  0.2851   878.0517  0.108839 -378.656989 -378.650525 -378.649581 -378.687632  24.992 -1373.736428 -1382.123085 -1389.827641 -1278.963116
17031    gdb_17032                  OC1C2OC1C2C#C       4.48383    1.589560    1.345200   1.2547   63.54 -0.2584  0.0285  0.2868   891.4301  0.106028 -382.427228 -382.420443 -382.419498 -382.458042  26.616 -1390.434442 -1398.620297 -1406.324225 -1296.128625
17032    gdb_17033                  OC1C2OC1C2C#N       4.49353    1.605450    1.357950   2.6902   58.39 -0.2821  0.0057  0.2878   863.9053  0.095619 -398.532688 -398.526238 -398.525294 -398.563349  24.623 -1308.007370 -1315.514260 -1322.625820 -1219.982918
17033    gdb_17034                  CC1C2CC1C2C=O       3.60430    1.710700    1.381420   2.4265   72.98 -0.2452 -0.0250  0.2202   945.2951  0.153745 -347.759041 -347.751571 -347.750626 -347.790816  28.356 -1734.640699 -1745.951549 -1756.027461 -1614.452018
17034    gdb_17035                  CC1C2CC1N2C=O       6.08841    1.310610    1.300710   4.0900   70.93 -0.2349  0.0149  0.2498   990.2471  0.142242 -363.812226 -363.804919 -363.803975 -363.843744  27.579 -1619.410594 -1629.934547 -1639.418091 -1505.438017
17035    gdb_17036                  CC1C2CN1C2C=O       3.69209    1.776470    1.424540   3.3823   69.76 -0.2360 -0.0335  0.2026   910.2723  0.141835 -363.781922 -363.774533 -363.773589 -363.813609  27.711 -1600.394561 -1610.867059 -1620.350602 -1486.528033
17036    gdb_17037                  CC1C2OC1C2C=O       3.83537    1.699980    1.380470   1.1807   65.55 -0.2426 -0.0385  0.2041   911.9070  0.128927 -383.672785 -383.665413 -383.664468 -383.704562  27.357 -1544.181050 -1553.775662 -1562.665582 -1437.108562
17037    gdb_17038                  O=CC1C2CC1N2C       6.13368    1.364880    1.304900   1.9256   70.22 -0.2233 -0.0308  0.1925   969.4286  0.141375 -363.783023 -363.775616 -363.774672 -363.814706  27.814 -1601.085448 -1611.546651 -1621.030195 -1487.216410
17038    gdb_17039                  OC1C2CC1C2C=O       3.73499    1.734000    1.405720   3.5883   65.37 -0.2509 -0.0306  0.2203   891.6109  0.130148 -383.685564 -383.678381 -383.677437 -383.717098  27.177 -1552.199987 -1561.913199 -1570.803747 -1444.975014
17039    gdb_17040                  OC1C2CC1N2C=O       6.32578    1.329480    1.319570   3.4445   63.50 -0.2383  0.0138  0.2522   930.7434  0.118732 -399.739085 -399.732084 -399.731140 -399.770300  26.308 -1437.180725 -1446.118963 -1454.416515 -1336.132951
17040    gdb_17041                  OC1C2NC1C2C=O       3.94598    1.721450    1.408810   3.6578   62.05 -0.2448 -0.0398  0.2050   871.1071  0.119105 -399.724328 -399.717484 -399.716540 -399.755668  25.877 -1427.920575 -1436.957332 -1445.254883 -1326.951239
17041    gdb_17042                  OC1C2OC1C2C=O       4.02592    1.727800    1.411230   2.3569   58.02 -0.2560 -0.0455  0.2105   855.0534  0.105946 -419.600921 -419.594082 -419.593138 -419.632339  25.505 -1362.752510 -1370.903852 -1378.608408 -1268.569684
17042    gdb_17043                  CCC1C2CC1C2=O       4.66763    1.330940    1.243640   3.2022   72.52 -0.2382  0.0131  0.2513  1038.1784  0.154089 -347.772128 -347.764585 -347.763641 -347.804196  28.668 -1742.852909 -1754.117951 -1764.194490 -1622.848088
17043    gdb_17044                  CCC1C2NC1C2=O       5.14742    1.300130    1.235360   2.0104   69.70 -0.2478  0.0022  0.2500  1027.8364  0.142567 -363.808298 -363.800846 -363.799902 -363.840210  27.934 -1616.945738 -1627.378703 -1636.862247 -1503.220400
17044    gdb_17045                  CCC1C2OC1C2=O       5.22295    1.305440    1.238360   3.0167   65.60 -0.2579 -0.0119  0.2459  1012.7419  0.129202 -383.680886 -383.673431 -383.672487 -383.712825  27.605 -1549.264500 -1558.807030 -1567.697577 -1442.293668
17045    gdb_17046                  CCN1C2CC1C2=O       3.37146    1.807520    1.448930   1.9905   70.07 -0.2466  0.0038  0.2504   918.8909  0.141684 -363.805337 -363.797838 -363.796894 -363.837332  28.152 -1615.087684 -1625.491156 -1634.974700 -1501.414429
17046    gdb_17047                  CNC1C2OC1C2=O       5.47348    1.342240    1.274430   2.7955   62.64 -0.2328 -0.0191  0.2137   970.6898  0.118062 -399.718077 -399.710777 -399.709833 -399.749771  26.902 -1423.998016 -1432.748629 -1441.046181 -1323.250819
17047    gdb_17048                  COC1C2CC1C2=O       5.21325    1.395060    1.321190   2.9317   65.65 -0.2405  0.0041  0.2446   956.6637  0.130171 -383.689415 -383.682154 -383.681209 -383.721108  26.992 -1554.616524 -1564.280791 -1573.170711 -1447.491326
17048    gdb_17049                  COC1C2NC1C2=O       5.57758    1.366710    1.309050   1.9953   63.01 -0.2486 -0.0056  0.2431   950.1554  0.118382 -399.718553 -399.711298 -399.710354 -399.750386  26.363 -1424.296710 -1433.075561 -1441.373113 -1323.636737
17049    gdb_17050                  COC1C2OC1C2=O       5.64728    1.369060    1.306210   3.1877   58.92 -0.2581 -0.0208  0.2373   938.5431  0.105044 -419.589938 -419.582678 -419.581733 -419.621804  26.031 -1355.860579 -1363.747739 -1371.451667 -1261.958877
17050    gdb_17051                  OCC1C2CC1C2=O       4.83907    1.346330    1.262920   4.1298   65.56 -0.2402  0.0121  0.2522   978.2746  0.130645 -383.691388 -383.684061 -383.683117 -383.723312  27.354 -1555.854600 -1565.477450 -1574.367998 -1448.874355
17051    gdb_17052                  OCC1C2NC1C2=O       5.30587    1.299810    1.240960   1.5954   62.47 -0.2548 -0.0040  0.2508   973.6521  0.119275 -399.728159 -399.720947 -399.720003 -399.759921  26.647 -1430.324562 -1439.130396 -1447.427947 -1329.620035
17052    gdb_17053                  OCC1C2OC1C2=O       5.40529    1.327180    1.261130   3.5653   58.57 -0.2602 -0.0131  0.2471   949.9257  0.105721 -419.600474 -419.593211 -419.592267 -419.632328  26.331 -1362.472014 -1370.357292 -1378.061847 -1268.562782
17053    gdb_17054                   CC1C2CC1C2CO       4.09590    1.339570    1.212520   1.3933   76.03 -0.2606  0.0766  0.3371  1083.1483  0.177588 -348.943086 -348.935001 -348.934056 -348.975665  30.916 -1849.787973 -1862.490010 -1873.751914 -1716.732847
17054    gdb_17055                   CC1C2OC1C2CO       4.36510    1.334440    1.219320   3.0078   68.51 -0.2354  0.0676  0.3031  1048.0303  0.152885 -384.858365 -384.850419 -384.849475 -384.890860  29.831 -1660.291550 -1671.303078 -1681.379618 -1540.298652
17055    gdb_17056                   CCC1C2CC1C2C       3.53649    1.431960    1.226050   0.1039   82.96 -0.2853  0.0973  0.3827  1118.5426  0.201057 -313.023599 -313.015321 -313.014377 -313.056210  32.190 -2036.643838 -2051.002499 -2063.451022 -1890.493854
17056    gdb_17057                   CCC1C2CC1C2O       3.64779    1.443380    1.240670   1.6301   75.17 -0.2510  0.0730  0.3240  1063.7785  0.177502 -348.951391 -348.943417 -348.942473 -348.983668  30.999 -1854.999435 -1867.771126 -1879.033657 -1721.754802
17057    gdb_17058                   CCC1C2OC1C2C       3.77850    1.420440    1.229650   1.8859   75.47 -0.2337  0.0881  0.3218  1086.8838  0.176326 -348.939796 -348.931600 -348.930656 -348.972332  31.163 -1847.723468 -1860.355852 -1871.618384 -1714.641360
17058    gdb_17059                   CCC1C2OC1C2O       3.86309    1.448110    1.255520   1.7124   68.17 -0.2382  0.0633  0.3014  1028.0581  0.152836 -384.866830 -384.858937 -384.857992 -384.899069  29.867 -1665.603414 -1676.648200 -1686.724112 -1545.449873
17059    gdb_17060                   CCN1C2CC1C2O       3.14620    1.810440    1.387210   2.0521   73.08 -0.1994  0.0722  0.2716   967.4953  0.164868 -364.975003 -364.966997 -364.966053 -365.007460  30.660 -1721.212006 -1733.074436 -1743.743972 -1594.457698
17060    gdb_17061                   COC1C2CC1C2C       3.82014    1.510240    1.295920   1.1196   76.09 -0.2456  0.0988  0.3444  1038.3113  0.177203 -348.943281 -348.935256 -348.934312 -348.975596  30.522 -1849.910337 -1862.650025 -1873.912556 -1716.689549
17061    gdb_17062                   COC1C2CC1C2O       3.89208    1.549740    1.326800   2.0049   68.64 -0.2432  0.0777  0.3208   978.6842  0.153678 -384.871402 -384.863689 -384.862744 -384.903407  29.267 -1668.472385 -1679.630122 -1689.706034 -1548.172007
17062    gdb_17063                   COC1C2CC1N2C       5.85552    1.285810    1.249190   0.9270   73.27 -0.2138  0.0925  0.3063  1056.4884  0.164881 -364.967390 -364.959438 -364.958493 -364.999596  29.944 -1716.434780 -1728.331096 -1739.000004 -1589.522968
17063    gdb_17064                   COC1C2NC1C2O       3.91481    1.549440    1.320100   2.8414   65.66 -0.2366  0.0677  0.3043   967.6731  0.141888 -400.901120 -400.893439 -400.892495 -400.933243  28.612 -1538.516526 -1548.805164 -1558.288707 -1424.667568
17064    gdb_17065                   COC1C2OC1C2C       3.95205    1.505160    1.290590   2.7430   68.82 -0.2332  0.0817  0.3149  1012.8576  0.152258 -384.851314 -384.843315 -384.842370 -384.883803  29.556 -1655.866984 -1666.845254 -1676.921166 -1535.870321
17065    gdb_17066                   COC1C2OC1C2O       3.99201    1.547670    1.317030   2.1711   61.59 -0.2373  0.0582  0.2955   954.6529  0.128760 -420.778479 -420.770784 -420.769840 -420.810674  28.263 -1473.829133 -1483.220433 -1492.110980 -1366.762920
17066    gdb_17067                   OCC1C2CC1C2O       3.71023    1.446120    1.240560   1.2796   67.88 -0.2573  0.0662  0.3234  1012.6504  0.154225 -384.871790 -384.864084 -384.863140 -384.903834  29.679 -1668.715858 -1679.877989 -1689.954528 -1548.439953
17067    gdb_17068                   OCC1C2NC1C2O       3.85223    1.452650    1.258840   3.2012   64.90 -0.2367  0.0676  0.3043   990.0933  0.142632 -400.909282 -400.901601 -400.900657 -400.941406  28.968 -1543.638255 -1553.926892 -1563.410436 -1429.789924
17068    gdb_17069                   OCC1C2OC1C2O       3.97230    1.467110    1.272800   0.4774   61.10 -0.2398  0.0632  0.3030   969.3084  0.129437 -420.786449 -420.778777 -420.777833 -420.818532  28.569 -1478.830380 -1488.236112 -1497.126660 -1371.693886
17069    gdb_17070                 C1CC(C1)CC2CC2       5.78211    0.958010    0.920780   0.0659   82.60 -0.2672  0.0914  0.3586  1357.1684  0.201306 -313.049144 -313.040796 -313.039852 -313.082584  31.695 -2052.673555 -2066.988291 -2079.436814 -1907.043777
17070    gdb_17071                 C(C1CC1)C1CCO1       5.30479    1.142830    1.023010   1.6115   75.19 -0.2387  0.0913  0.3300  1200.0455  0.177522 -348.972268 -348.964098 -348.963154 -349.005818  29.977 -1868.099941 -1880.748639 -1892.011171 -1735.654126
17071    gdb_17072                   C1CC1CC2COC2       6.09880    0.958830    0.927980   1.9228   74.82 -0.2415  0.0820  0.3235  1302.3134  0.177584 -348.967147 -348.958911 -348.957967 -349.001083  29.848 -1864.886467 -1877.493750 -1888.756282 -1732.682871
17072    gdb_17073                 C1CC(C1)CN2CC2       5.96197    1.006220    0.967140   1.0237   79.80 -0.2296  0.0902  0.3198  1289.9020  0.189635 -329.082820 -329.074675 -329.073731 -329.116013  30.579 -1925.201377 -1938.754316 -1950.609844 -1785.793978
17073    gdb_17074                 C(C1CCO1)N1CC1       5.53440    1.198330    1.068780   1.8510   72.22 -0.2301  0.0877  0.3179  1140.1040  0.165853 -365.006047 -364.998095 -364.997151 -365.039237  28.895 -1740.692396 -1752.588711 -1763.258247 -1614.398052
17074    gdb_17075                 C(C1CO1)C1CCC1       5.47524    1.094790    0.980210   1.6712   75.37 -0.2614  0.0923  0.3537  1228.8068  0.177348 -348.972057 -348.963953 -348.963009 -349.005406  29.960 -1867.967536 -1880.657651 -1891.920182 -1735.395592
17075    gdb_17076                 C(C1CO1)C1CCO1       6.34426    1.033060    0.989150   2.4394   68.46 -0.2451  0.0783  0.3234  1211.3908  0.153579 -384.895493 -384.887534 -384.886590 -384.929098  28.241 -1683.589704 -1694.593075 -1704.669614 -1564.293341
17076    gdb_17077                 C(C1CO1)C1COC1       5.50605    1.124430    1.013160   3.1392   67.62 -0.2405  0.0809  0.3215  1158.3948  0.153726 -384.889939 -384.881983 -384.881039 -384.923644  28.071 -1680.104519 -1691.109772 -1701.186312 -1560.870907
17077    gdb_17078                   C1CN1CC2COC2       6.16115    1.024030    0.993780   2.6501   72.12 -0.2386  0.0857  0.3243  1221.0890  0.165978 -365.001037 -364.993039 -364.992094 -365.034668  28.681 -1737.548576 -1749.416026 -1760.084934 -1611.530963
17078    gdb_17079                 C1CC(C1)OC2CC2       5.67395    1.135440    1.018490   0.9809   75.79 -0.2367  0.0827  0.3194  1204.2886  0.177041 -348.969268 -348.961221 -348.960277 -349.002462  30.323 -1866.217414 -1878.943296 -1890.205828 -1733.548206
17079    gdb_17080                   C1CC1OC2COC2       5.86053    1.137510    1.028170   2.1332   68.22 -0.2454  0.0746  0.3200  1154.0329  0.153135 -384.885082 -384.877158 -384.876214 -384.918537  28.563 -1677.056708 -1688.082041 -1698.158581 -1557.666218
17080    gdb_17081                  C1CC1N=C2CCO2       6.96862    1.065520    1.010110   2.0896   74.64 -0.2281  0.0297  0.2578  1193.6168  0.142649 -363.842231 -363.834688 -363.833744 -363.874780  27.655 -1638.239001 -1648.614863 -1658.098406 -1524.913386
17081    gdb_17082                 C#CC1=CC2CC1C2       5.35969    1.514410    1.439790   0.8689   80.26 -0.2144 -0.0228  0.1916   906.5369  0.131689 -309.408594 -309.402082 -309.401138 -309.439006  26.503 -1651.750525 -1661.886050 -1670.776598 -1544.333534
17082    gdb_17083                 C#CC1=CC2CC1O2       5.63145    1.526500    1.449720   1.6854   72.34 -0.2274 -0.0366  0.1908   870.3687  0.107330 -345.323522 -345.317176 -345.316232 -345.353864  25.217 -1462.033847 -1470.495805 -1478.200361 -1367.687868
17083    gdb_17084                 N#CC1=CC2CC1C2       5.36842    1.523110    1.448500   4.7030   73.37 -0.2485 -0.0482  0.2003   880.2720  0.121680 -325.514376 -325.508272 -325.507327 -325.544604  24.203 -1569.525511 -1579.027880 -1587.324804 -1468.370432
17084    gdb_17085                 N#CC1=CC2CC1N2       5.52217    1.531290    1.456200   5.0658   69.55 -0.2507 -0.0541  0.1966   860.9644  0.110101 -341.545202 -341.539199 -341.538255 -341.575376  23.508 -1440.264932 -1448.941499 -1456.646054 -1345.453342
17085    gdb_17086                 N#CC1=CC2CC1O2       5.64945    1.533470    1.457240   4.2024   65.61 -0.2612 -0.0630  0.1982   844.9111  0.097237 -361.427474 -361.421526 -361.420582 -361.457632  22.960 -1378.660491 -1386.483018 -1393.594578 -1290.576425
17086    gdb_17087                  C#CC1CC2CC1C2       4.58488    1.614090    1.540730   0.8107   77.07 -0.2530  0.0553  0.3082   894.6439  0.155865 -310.627649 -310.620896 -310.619952 -310.658295  27.614 -1788.866889 -1800.628290 -1810.704830 -1668.225774
17087    gdb_17088                  C#CC1CC2CC1O2       4.83355    1.637090    1.560990   1.9690   69.82 -0.2434  0.0498  0.2931   858.1783  0.131425 -346.546309 -346.539687 -346.538743 -346.576940  26.394 -1601.492074 -1611.557946 -1620.448494 -1493.956484
17088    gdb_17089                  C#CC1OC2CC1C2       4.86204    1.672230    1.603540   1.7971   69.97 -0.2455  0.0347  0.2802   844.3469  0.131365 -346.542511 -346.535980 -346.535035 -346.572990  26.280 -1599.108795 -1609.231770 -1618.121690 -1491.477824
17089    gdb_17090                  N#CC1CC2CC1C2       4.59159    1.631260    1.555450   4.2286   71.69 -0.3047  0.0356  0.3403   867.5807  0.145719 -326.736789 -326.730414 -326.729470 -326.767259  25.455 -1708.749050 -1719.858469 -1729.342013 -1594.374867
17090    gdb_17091                  N#CC1CC2CC1O2       4.84529    1.656320    1.576760   5.1338   64.54 -0.2682  0.0289  0.2971   830.9090  0.121256 -362.654541 -362.648300 -362.647356 -362.684982  24.236 -1520.804457 -1530.220230 -1538.517781 -1419.527014
17091    gdb_17092                  N#CC1CC2CN1C2       4.72398    1.698240    1.608450   4.7431   68.12 -0.2522  0.0195  0.2716   831.9103  0.133980 -342.760541 -342.754326 -342.753381 -342.790836  24.625 -1575.049473 -1585.370113 -1594.260033 -1466.942850
17092    gdb_17093                  N#CC1CN2CC1C2       4.82961    1.642920    1.576910   3.5790   68.29 -0.2476  0.0286  0.2762   841.6720  0.134143 -342.763211 -342.756991 -342.756047 -342.793562  24.560 -1576.724922 -1587.042425 -1595.932972 -1468.653439
17093    gdb_17094                  N#CC1NC2CC1C2       4.75483    1.655800    1.579530   4.9428   68.18 -0.2465  0.0290  0.2756   843.7268  0.134008 -342.770066 -342.763785 -342.762841 -342.800450  24.961 -1581.026496 -1591.305721 -1600.196268 -1472.975721
17094    gdb_17095                  N#CC1OC2CC1C2       4.86899    1.692900    1.622140   4.5637   64.65 -0.2692  0.0137  0.2829   817.1569  0.121053 -362.648976 -362.642795 -362.641851 -362.679289  24.230 -1517.312369 -1526.765793 -1535.063344 -1415.954606
17095    gdb_17096                 O=CC1=CC2CC1C2       4.81523    1.582720    1.454800   3.5491   73.15 -0.2463 -0.0583  0.1880   888.7978  0.132231 -346.587410 -346.581048 -346.580104 -346.618024  24.935 -1627.283322 -1637.512346 -1646.402893 -1519.737064
17096    gdb_17097                 O=CC1=CC2CC1O2       5.00753    1.604120    1.470110   3.4913   64.97 -0.2530 -0.0718  0.1812   850.9195  0.107763 -382.500188 -382.493945 -382.493001 -382.530804  23.743 -1436.217499 -1444.743464 -1452.448019 -1341.787434
17097    gdb_17098                  O=CC1CC2CC1C2       4.64905    1.477830    1.420770   3.0819   72.06 -0.2438 -0.0189  0.2249   933.8208  0.155836 -347.804428 -347.797661 -347.796717 -347.835729  26.460 -1763.121450 -1774.873438 -1784.949978 -1642.635329
17098    gdb_17099                  O=CC1CC2CC1O2       4.89014    1.513410    1.453460   3.2777   64.70 -0.2435 -0.0221  0.2214   888.8290  0.131570 -383.725496 -383.718903 -383.717958 -383.756607  25.181 -1577.257677 -1587.341119 -1596.231039 -1469.767268
17099    gdb_17100                  O=CC1CC2CN1C2       4.54111    1.696360    1.600800   2.4444   67.46 -0.2417 -0.0276  0.2141   847.0560  0.144039 -363.832437 -363.825839 -363.824895 -363.863583  25.516 -1632.093178 -1643.062035 -1652.545579 -1517.887168
17100    gdb_17101                  O=CC1OC2CC1C2       4.48986    1.751450    1.735130   3.4521   64.57 -0.2429 -0.0277  0.2152   808.9747  0.131352 -383.719539 -383.713060 -383.712116 -383.750361  24.997 -1573.519606 -1583.674584 -1592.565131 -1465.847846
17101    gdb_17102                  O=CN1CC2CC1C2       4.92917    1.579740    1.476710   4.4032   70.08 -0.2318  0.0392  0.2710   889.3775  0.144852 -363.870442 -363.863822 -363.862878 -363.902800  25.415 -1655.941658 -1666.896710 -1676.380253 -1542.496188
17102    gdb_17103                  CN=C1OC2CC1C2       5.03770    1.598690    1.504370   2.5133   71.39 -0.2421  0.0359  0.2780   904.2151  0.143857 -363.850781 -363.843825 -363.842880 -363.882411  26.406 -1643.604203 -1654.348412 -1663.831328 -1529.701907
17103    gdb_17104                  CCC1=CC2CC1C2       4.36852    1.487260    1.409830   0.2491   80.60 -0.2122  0.0237  0.2359  1000.0382  0.178784 -311.844999 -311.837644 -311.836700 -311.876683  29.138 -1924.913350 -1938.074097 -1949.336628 -1791.552628
17104    gdb_17105                  CCC1=CC2CC1O2       4.51964    1.506650    1.419300   1.9436   72.56 -0.2244  0.0082  0.2326   960.7985  0.154529 -347.760797 -347.753592 -347.752648 -347.792484  27.857 -1735.742605 -1747.219744 -1757.296284 -1615.498703
17105    gdb_17106                  OCC1=CC2CC1C2       4.93291    1.428080    1.343150   1.5242   73.39 -0.2109  0.0265  0.2374   975.4394  0.155054 -347.763645 -347.756437 -347.755493 -347.795266  27.930 -1737.529750 -1749.005007 -1759.081547 -1617.244433
17106    gdb_17107                  OCC1=CC2CC1O2       5.16984    1.420150    1.341030   0.6885   65.16 -0.2313  0.0025  0.2338   942.3317  0.131140 -383.680860 -383.673970 -383.673025 -383.712152  26.466 -1549.248185 -1559.145257 -1568.035177 -1441.871355
17107    gdb_17108                   CCC1CC2CC1C2       4.38415    1.421120    1.347270   0.0648   81.38 -0.2890  0.0899  0.3788  1047.3853  0.203167 -313.068769 -313.061285 -313.060340 -313.100336  30.177 -2064.988419 -2079.845323 -2092.293219 -1918.183316
17108    gdb_17109                   CCC1CC2CC1O2       4.60321    1.451040    1.375830   1.6007   73.98 -0.2419  0.0918  0.3337  1001.5481  0.178816 -348.990522 -348.983189 -348.982245 -349.022027  28.938 -1879.554490 -1892.728414 -1903.990945 -1745.825419
17109    gdb_17110                   CCC1OC2CC1C2       4.58821    1.505010    1.430450   1.5022   74.56 -0.2347  0.0947  0.3295   980.3080  0.178852 -348.989908 -348.982635 -348.981691 -349.021345  28.895 -1879.169199 -1892.380774 -1903.643305 -1745.397458
17110    gdb_17111                   COC1CC2CC1C2       4.54153    1.534280    1.454570   0.9582   74.95 -0.2443  0.0926  0.3369   962.7649  0.179197 -348.986247 -348.979012 -348.978067 -349.017611  28.543 -1876.871889 -1890.107309 -1901.369213 -1743.054340
17111    gdb_17112                   COC1CC2CC1O2       4.79304    1.542250    1.463950   2.5480   67.55 -0.2387  0.0893  0.3280   928.4875  0.154746 -384.903425 -384.896320 -384.895376 -384.934791  27.320 -1688.567106 -1700.106369 -1710.182908 -1567.865749
17112    gdb_17113                   COC1OC2CC1C2       4.77395    1.625990    1.545950   0.8451   67.87 -0.2465  0.0996  0.3461   897.9407  0.155145 -384.913766 -384.906761 -384.905817 -384.944986  27.127 -1695.056176 -1706.658190 -1716.734730 -1574.263204
17113    gdb_17114                   OCC1CC2CC1C2       4.47687    1.447620    1.369910   1.2978   74.31 -0.2612  0.0795  0.3407   985.6934  0.179775 -348.989419 -348.982163 -348.981219 -349.020835  28.878 -1878.862347 -1892.084590 -1903.347121 -1745.077429
17114    gdb_17115                   OCC1CC2CC1O2       4.69668    1.485460    1.405430   0.7295   66.86 -0.2436  0.0776  0.3212   937.2978  0.155471 -384.911294 -384.904184 -384.903240 -384.942647  27.630 -1693.504974 -1705.041099 -1715.117639 -1572.795460
17115    gdb_17116                   OCC1OC2CC1C2       4.65217    1.552120    1.469760   2.7941   67.06 -0.2432  0.0825  0.3257   912.6061  0.155925 -384.912006 -384.905187 -384.904243 -384.943033  27.191 -1693.951760 -1705.670491 -1715.747030 -1573.037679
17116    gdb_17117                N=C1CC(O1)C1CC1       6.61295    1.156970    1.052990   3.0677   70.84 -0.2578  0.0321  0.2899  1120.5977  0.142821 -363.851576 -363.844164 -363.843220 -363.883791  27.813 -1644.103073 -1654.561138 -1664.044681 -1530.567870
17117    gdb_17118                N=C1CC(O1)C1CN1       4.90790    1.417300    1.325760   2.3512   65.93 -0.2536  0.0198  0.2734   953.9932  0.131796 -379.890808 -379.883632 -379.882688 -379.922748  26.649 -1520.117335 -1529.834312 -1538.724859 -1412.786940
17118    gdb_17119                N=C1CC(O1)C1CO1       4.71945    1.476190    1.395810   3.4180   62.48 -0.2645  0.0269  0.2914   914.4486  0.118982 -399.771385 -399.764340 -399.763396 -399.803227  25.850 -1457.449266 -1466.359894 -1474.657445 -1356.794940
17119    gdb_17120                C1CC1C2CC(=O)C2       6.65709    1.068460    0.971000   2.9420   72.86 -0.2379 -0.0163  0.2215  1189.9063  0.153057 -347.800185 -347.792414 -347.791470 -347.832964  29.226 -1760.458929 -1771.580899 -1781.657438 -1640.900267
17120    gdb_17121                O=C1CC(C1)C1CO1       5.64996    1.227710    1.165250   3.6025   65.04 -0.2428 -0.0173  0.2255  1028.0601  0.129444 -383.722958 -383.715588 -383.714644 -383.755161  27.221 -1575.665059 -1585.260926 -1594.151474 -1468.859890
17121    gdb_17122                C1CN1C2CC(=O)C2       6.81885    1.138970    1.027210   3.4266   70.05 -0.2400 -0.0175  0.2225  1119.4599  0.141142 -363.835588 -363.828023 -363.827078 -363.868062  28.243 -1634.070459 -1644.432515 -1653.915431 -1520.697780
17122    gdb_17123                O=C1CC(N1)C1CC1       6.66362    1.115170    1.020460   3.9604   69.81 -0.2444  0.0400  0.2844  1138.4756  0.142712 -363.873466 -363.865847 -363.864903 -363.905992  28.390 -1657.839245 -1668.167416 -1677.650959 -1544.499197
17123    gdb_17124                O=C1CC(N1)C1CN1       5.15844    1.323710    1.255040   3.4503   65.25 -0.2496  0.0212  0.2708   983.7808  0.131886 -379.912392 -379.905131 -379.904187 -379.944337  27.039 -1533.661489 -1543.325128 -1552.215675 -1426.334232
17124    gdb_17125                O=C1CC(N1)C1CO1       4.92136    1.374510    1.318000   4.6375   61.85 -0.2509  0.0325  0.2834   945.3083  0.118887 -399.792642 -399.785374 -399.784429 -399.824848  26.425 -1470.788225 -1479.558918 -1487.855842 -1370.362312
17125    gdb_17126                O=C1CC(O1)C1CC1       6.66103    1.157600    1.055670   4.3480   65.60 -0.2697  0.0144  0.2841  1096.9899  0.130801 -383.756490 -383.749254 -383.748310 -383.788561  26.803 -1596.706691 -1606.386644 -1615.277192 -1489.818690
17126    gdb_17127                O=C1CC(O1)C1CN1       4.94367    1.421320    1.330340   3.3642   60.95 -0.2577  0.0010  0.2587   932.7574  0.119762 -399.795456 -399.788446 -399.787502 -399.827293  25.638 -1472.554035 -1481.486626 -1489.784177 -1371.896571
17127    gdb_17128                O=C1CC(O1)C1CO1       4.71326    1.494800    1.414040   4.3577   57.47 -0.2779  0.0085  0.2864   888.1498  0.107015 -419.676333 -419.669475 -419.668530 -419.708024  24.806 -1410.074219 -1418.213638 -1425.917566 -1316.062703
17128    gdb_17129                C1CC1N2CC(=O)C2       6.99241    1.138770    1.028790   2.5539   70.24 -0.2321 -0.0235  0.2086  1121.5301  0.141277 -363.833861 -363.826316 -363.825372 -363.866119  28.168 -1632.986751 -1643.361357 -1652.844901 -1519.478531
17129    gdb_17130                 CC1CC(C1)C1CC1       5.30345    1.062980    1.002840   0.0942   82.76 -0.2629  0.0883  0.3511  1275.8063  0.200707 -313.051919 -313.043422 -313.042478 -313.085119  32.515 -2054.414893 -2068.636129 -2081.084653 -1908.634512
17130    gdb_17131                 CC1CC(C1)C1CO1       5.57735    1.162250    1.109470   1.6218   74.88 -0.2626  0.0883  0.3510  1147.7315  0.177032 -348.975146 -348.966994 -348.966050 -349.007996  30.564 -1869.905911 -1882.565906 -1893.828437 -1737.020841
17131    gdb_17132                 CC1CC(C1)N1CC1       5.48175    1.127280    1.054780   0.9486   79.83 -0.2288  0.0822  0.3110  1206.9590  0.188947 -329.087525 -329.079249 -329.078305 -329.120444  31.473 -1928.153807 -1941.624543 -1953.480070 -1788.574470
17132    gdb_17133                 CC1CC(O1)C1CC1       6.20314    1.098270    1.011950   1.5415   76.02 -0.2386  0.0924  0.3310  1223.4195  0.176885 -348.981236 -348.972956 -348.972012 -349.014621  30.856 -1873.727441 -1886.307114 -1897.569646 -1741.178088
17133    gdb_17134                 CC1CC(O1)C1CN1       5.35446    1.273260    1.206150   2.1187   71.29 -0.2393  0.0753  0.3146  1072.5431  0.166063 -365.022858 -365.014843 -365.013899 -365.055719  29.636 -1751.241450 -1763.098232 -1773.767768 -1624.740655
17134    gdb_17135                 CC1CC(O1)C1CO1       5.03316    1.341180    1.281880   1.4937   67.89 -0.2448  0.0812  0.3260  1021.7984  0.153273 -384.903881 -384.896043 -384.895099 -384.936444  28.850 -1688.853250 -1699.932549 -1710.009088 -1568.903022
17135    gdb_17136                 OC1CC(C1)C1CC1       5.90608    1.058180    0.985560   1.4427   75.18 -0.2536  0.0802  0.3338  1224.8209  0.177189 -348.976747 -348.968535 -348.967591 -349.009665  31.338 -1870.910553 -1883.532897 -1894.795428 -1738.068153
17136    gdb_17137                 OC1CC(C1)C1CO1       4.76274    1.273670    1.223770   3.0703   67.37 -0.2556  0.0749  0.3306  1038.0071  0.153601 -384.899660 -384.891874 -384.890929 -384.932021  29.342 -1686.204534 -1697.316464 -1707.392376 -1566.127550
17137    gdb_17138                 OC1CC(C1)N1CC1       5.92509    1.137080    1.055430   2.4568   72.42 -0.2332  0.0809  0.3141  1146.9752  0.165470 -365.012804 -365.004867 -365.003923 -365.045276  30.236 -1744.932474 -1756.838202 -1767.507738 -1618.187579
17138    gdb_17139                 OC1CN(C1)C1CC1       5.39813    1.152340    1.095560   1.4664   72.91 -0.2216  0.0840  0.3057  1137.3818  0.165623 -365.014178 -365.006244 -365.005300 -365.046754  30.122 -1745.794671 -1757.702282 -1768.371818 -1619.115037
17139    gdb_17140                C#CC12CC3C1CC23       4.09032    1.987120    1.603600   0.6160   76.37 -0.2506  0.0413  0.2920   824.2958  0.130751 -309.360378 -309.353901 -309.352957 -309.390680  26.321 -1621.494551 -1631.652039 -1640.542587 -1514.008535
17140    gdb_17141                C#CC12CC3C1CN23       4.24134    2.031610    1.650490   1.7053   72.77 -0.2346  0.0206  0.2553   794.7660  0.118887 -325.390179 -325.383795 -325.382851 -325.420409  25.610 -1491.590776 -1500.917442 -1509.214993 -1390.436952
17141    gdb_17142                C#CC12CC3C1OC23       4.24691    1.983680    1.594380   1.8023   68.62 -0.2385  0.0296  0.2680   795.4253  0.106243 -345.271110 -345.264794 -345.263850 -345.301354  25.175 -1429.144845 -1437.625629 -1445.330185 -1334.737371
17142    gdb_17143                C#CC12CN3C1CC23       4.30150    1.952020    1.597780   1.3452   72.17 -0.2437  0.0307  0.2744   810.2308  0.118925 -325.390954 -325.384553 -325.383609 -325.421257  25.594 -1492.077095 -1501.393094 -1509.690645 -1390.969080
17143    gdb_17144                C#CC12NC3C1NC23       4.27306    2.002500    1.619400   1.7346   68.93 -0.2314  0.0196  0.2511   787.4112  0.107697 -341.424383 -341.418141 -341.417196 -341.454559  24.935 -1364.449922 -1372.976514 -1380.680442 -1269.639587
17144    gdb_17145                C#CC12NC3C1OC23       4.34496    1.990660    1.609110   1.3766   65.00 -0.2439  0.0115  0.2554   775.6604  0.094574 -361.301587 -361.295384 -361.294440 -361.331775  24.494 -1299.665265 -1307.327778 -1314.439337 -1211.600025
17145    gdb_17146                C#CC12OC3C1CC23       4.25572    2.008740    1.635240   1.9701   68.46 -0.2371  0.0112  0.2483   787.0932  0.106238 -345.270490 -345.264196 -345.263252 -345.300706  25.120 -1428.755789 -1437.250379 -1444.954934 -1334.330745
17146    gdb_17147                C#CC12OC3C1NC23       4.35574    2.010000    1.632830   1.4924   65.03 -0.2452  0.0057  0.2509   770.9631  0.094548 -361.300750 -361.294558 -361.293614 -361.330909  24.483 -1299.140040 -1306.809455 -1313.921015 -1211.056602
17147    gdb_17148                C#CC12OC3C1OC23       4.43796    1.994020    1.620810   0.1531   61.25 -0.2526 -0.0027  0.2499   759.7604  0.081388 -381.177085 -381.170940 -381.169996 -381.207252  24.019 -1233.810078 -1240.620434 -1247.138997 -1152.469224
17148    gdb_17149                N#CC12CC3C1CC23       4.08461    2.010890    1.618770   4.2327   70.49 -0.2983  0.0208  0.3191   798.9671  0.120621 -325.467378 -325.461273 -325.460328 -325.497509  24.160 -1540.033843 -1549.535584 -1557.832508 -1438.817896
17149    gdb_17150                N#CC12CC3C1CN23       4.23419    2.056500    1.666050   4.3896   66.92 -0.2570 -0.0012  0.2558   770.0896  0.108628 -341.494649 -341.488620 -341.487676 -341.524712  23.534 -1408.542469 -1417.202721 -1424.907277 -1313.661226
17150    gdb_17151                N#CC12CC3C1NC23       4.17742    2.015920    1.618470   5.3113   66.85 -0.2503  0.0164  0.2666   782.3492  0.109146 -341.499002 -341.493018 -341.492074 -341.529052  23.466 -1411.274016 -1419.962506 -1427.667061 -1316.384615
17151    gdb_17152                N#CC12CC3C1OC23       4.24326    2.007280    1.609640   4.4525   62.89 -0.2616  0.0071  0.2687   770.1356  0.096052 -361.376415 -361.370468 -361.369523 -361.406480  23.035 -1346.620509 -1354.443664 -1361.554595 -1258.478085
17152    gdb_17153                N#CC12CN3C1CC23       4.29262    1.972760    1.611270   2.3837   66.49 -0.2630  0.0092  0.2722   785.4155  0.108671 -341.496530 -341.490477 -341.489533 -341.526671  23.532 -1409.722814 -1418.368005 -1426.072561 -1314.890516
17153    gdb_17154                N#CC12NC3C1CC23       4.17205    2.023660    1.636550   4.3770   66.68 -0.2529  0.0019  0.2548   778.7501  0.109046 -341.498071 -341.492075 -341.491131 -341.528145  23.505 -1410.689805 -1419.370765 -1427.075320 -1315.815464
17154    gdb_17155                N#CC12NC3C1NC23       4.26765    2.027400    1.635450   5.1809   63.15 -0.2514 -0.0030  0.2484   762.3216  0.097419 -357.528444 -357.522555 -357.521611 -357.558449  22.864 -1281.144965 -1289.003887 -1296.115447 -1192.604700
17155    gdb_17156                N#CC12NC3C1OC23       4.34538    2.011580    1.623390   4.0544   59.31 -0.2675 -0.0119  0.2556   751.1512  0.084247 -377.404679 -377.398826 -377.397881 -377.434700  22.442 -1215.752252 -1222.745212 -1229.263148 -1133.959591
17156    gdb_17157                N#CC12OC3C1CC23       4.25345    2.032060    1.651000   4.5716   62.71 -0.2616 -0.0121  0.2495   762.4169  0.095921 -361.373347 -361.367402 -361.366458 -361.403397  23.073 -1344.695311 -1352.519721 -1359.631280 -1256.543474
17157    gdb_17158                N#CC12OC3C1NC23       4.35431    2.033220    1.648650   5.1162   59.31 -0.2646 -0.0180  0.2466   746.3795  0.084196 -377.402712 -377.396869 -377.395925 -377.432702  22.451 -1214.517942 -1221.517177 -1228.035741 -1132.705828
17158    gdb_17159                N#CC12OC3C1OC23       4.44356    2.013220    1.634870   3.7216   55.62 -0.2789 -0.0274  0.2515   735.7150  0.070986 -397.278040 -397.272235 -397.271291 -397.308041  22.013 -1148.556078 -1154.690606 -1160.616174 -1073.488431
17159    gdb_17160                O=CC12CC3C1CC23       4.18643    1.898230    1.557870   2.9555   70.28 -0.2438 -0.0269  0.2169   830.5500  0.130810 -346.535583 -346.529083 -346.528139 -346.566342  25.129 -1594.761413 -1604.903841 -1613.794388 -1487.306144
17160    gdb_17161                O=CC12CC3C1CN23       4.30745    1.944640    1.603240   2.9719   66.49 -0.2458 -0.0410  0.2048   801.1334  0.118799 -362.564138 -362.557673 -362.556729 -362.594963  24.544 -1464.075761 -1473.350971 -1481.648523 -1363.039282
17161    gdb_17162                O=CC12CC3C1OC23       4.31211    1.903150    1.549350   2.2180   62.26 -0.2378 -0.0365  0.2013   799.5056  0.106316 -382.446498 -382.440143 -382.439199 -382.477252  23.994 -1402.526541 -1410.982224 -1418.686780 -1308.183073
17162    gdb_17163                O=CC12CN3C1CC23       4.39010    1.870250    1.552870   2.0999   66.15 -0.2307 -0.0382  0.1925   816.3067  0.118884 -362.564271 -362.557813 -362.556869 -362.595092  24.516 -1464.159220 -1473.438823 -1481.736374 -1363.120230
17163    gdb_17164                O=CC12NC3C1NC23       4.39502    1.925650    1.584690   3.7731   62.79 -0.2364 -0.0357  0.2007   789.1503  0.107792 -378.600726 -378.594466 -378.593521 -378.631315  23.769 -1338.430889 -1346.945558 -1354.649486 -1243.623692
17164    gdb_17165                O=CC12NC3C1OC23       4.48382    1.906570    1.570970   2.3490   58.77 -0.2444 -0.0441  0.2003   778.0595  0.094582 -398.476579 -398.470340 -398.469396 -398.507224  23.371 -1272.798468 -1280.437762 -1287.549322 -1184.763975
17165    gdb_17166                O=CC12OC3C1CC23       4.45095    1.916750    1.599440   4.2933   62.72 -0.2481 -0.0388  0.2094   791.1324  0.106178 -382.444836 -382.438520 -382.437576 -382.475446  24.002 -1401.483621 -1409.963777 -1417.668333 -1307.049791
17166    gdb_17167                O=CC12OC3C1NC23       4.51742    1.928700    1.599060   4.1644   59.06 -0.2452 -0.0416  0.2036   773.0559  0.094575 -398.475896 -398.469687 -398.468743 -398.506456  23.335 -1272.369879 -1280.027999 -1287.139558 -1184.282048
17167    gdb_17168                O=CC12OC3C1OC23       4.61856    1.906490    1.583700   2.6374   55.17 -0.2512 -0.0503  0.2009   762.4771  0.081330 -418.350832 -418.344652 -418.343708 -418.381433  22.919 -1206.162032 -1212.949797 -1219.468360 -1124.837493
17168    gdb_17169                 CCC12CC3C1CC23       3.76455    1.809980    1.541740   0.2260   79.16 -0.2792  0.0945  0.3737   924.9486  0.177801 -311.801968 -311.794684 -311.793740 -311.833366  28.990 -1897.911011 -1911.116310 -1922.378842 -1764.370820
17169    gdb_17170                 CCC12CC3C1CN23       3.84777    1.884750    1.613060   1.5940   75.58 -0.2257  0.0940  0.3197   885.1572  0.166054 -327.835656 -327.828458 -327.827514 -327.866988  28.301 -1770.446362 -1782.816447 -1793.485983 -1643.242131
17170    gdb_17171                 CCC12CC3C1OC23       3.86295    1.818410    1.537210   1.8514   71.26 -0.2289  0.0783  0.3072   893.0927  0.153481 -347.715223 -347.708087 -347.707143 -347.746590  27.802 -1707.144510 -1718.664947 -1728.741487 -1586.699805
17171    gdb_17172                 CCC12CN3C1CC23       3.92450    1.786390    1.539320   1.9981   75.19 -0.2249  0.0853  0.3101   910.4010  0.166054 -327.833427 -327.826207 -327.825263 -327.864860  28.293 -1769.047645 -1781.403925 -1792.073460 -1641.906791
17172    gdb_17173                 CCC12NC3C1NC23       3.93248    1.831790    1.565780   1.2549   71.61 -0.2219  0.0654  0.2873   883.2566  0.154952 -343.871731 -343.864657 -343.863713 -343.903051  27.623 -1644.479578 -1656.038294 -1666.114834 -1523.645190
17173    gdb_17174                 CCC12NC3C1OC23       3.99511    1.818620    1.554830   1.5239   67.54 -0.2345  0.0566  0.2911   871.6288  0.141877 -363.748749 -363.741713 -363.740768 -363.780086  27.167 -1579.578205 -1590.272213 -1599.755129 -1465.492049
17174    gdb_17175                 CCC12OC3C1CC23       3.99235    1.831660    1.590870   1.6526   71.37 -0.2275  0.0873  0.3148   880.6921  0.153394 -347.719220 -347.712064 -347.711120 -347.750607  27.889 -1709.652663 -1721.160551 -1731.237090 -1589.220508
17175    gdb_17176                 CCC12OC3C1NC23       4.04347    1.841130    1.590220   0.9705   67.82 -0.2351  0.0615  0.2966   862.9980  0.141826 -363.751221 -363.744168 -363.743224 -363.782563  27.208 -1581.129407 -1591.812748 -1601.296291 -1467.046389
17176    gdb_17177                 CCC12OC3C1OC23       4.11644    1.824790    1.578160   0.5853   63.90 -0.2428  0.0537  0.2965   851.7219  0.128710 -383.627380 -383.620377 -383.619433 -383.658723  26.735 -1515.689004 -1525.515167 -1534.405715 -1408.344177
17177    gdb_17178                 COC12CC3C1CC23       3.86743    1.971530    1.647420   1.0965   72.18 -0.2457  0.0979  0.3436   851.5181  0.154057 -347.719704 -347.712678 -347.711734 -347.750895  27.378 -1709.956377 -1721.545841 -1731.622381 -1589.401231
17178    gdb_17179                 COC12CC3C1OC23       4.01718    1.955280    1.631440   2.5965   64.40 -0.2285  0.0769  0.3054   823.9542  0.129603 -383.629721 -383.622839 -383.621895 -383.660943  26.207 -1517.158002 -1527.060094 -1535.950642 -1409.737247
17179    gdb_17180                 COC12CN3C1CC23       4.03810    1.941910    1.642480   1.7351   68.57 -0.2426  0.0862  0.3287   837.6017  0.142319 -363.753488 -363.746517 -363.745573 -363.784735  26.642 -1582.551970 -1593.286767 -1602.770310 -1468.409338
17180    gdb_17181                 OCC12CC3C1CC23       3.83945    1.846470    1.567980   1.3611   72.38 -0.2630  0.0730  0.3360   871.6120  0.154350 -347.720998 -347.713917 -347.712973 -347.752260  27.693 -1710.768374 -1722.323325 -1732.399864 -1590.257781
17181    gdb_17182                 OCC12CC3C1OC23       3.93951    1.858730    1.564700   1.8475   64.43 -0.2309  0.0663  0.2972   838.8716  0.130032 -383.634019 -383.627087 -383.626143 -383.665247  26.506 -1519.855036 -1529.725752 -1538.616300 -1412.438045
17182    gdb_17183                 OCC12CN3C1CC23       4.00705    1.821140    1.564920   2.9541   68.42 -0.2261  0.0659  0.2920   856.9468  0.142599 -363.751952 -363.744946 -363.744002 -363.783228  26.994 -1581.588116 -1592.300950 -1601.784493 -1467.463682
17183    gdb_17184                 OCC12NC3C1NC23       3.72471    2.188230    1.660650   2.9736   64.37 -0.2366  0.0486  0.2852   787.6800  0.132020 -379.792509 -379.785881 -379.784937 -379.823487  25.841 -1458.433827 -1468.494679 -1477.385227 -1350.499769
17184    gdb_17185                 OCC12NC3C1OC23       4.06191    1.865840    1.590940   1.4437   60.70 -0.2349  0.0540  0.2889   815.8114  0.118424 -399.667496 -399.660655 -399.659711 -399.698666  25.879 -1392.257983 -1401.296623 -1409.594174 -1291.181971
17185    gdb_17186                 OCC12OC3C1CC23       4.12153    1.859010    1.612330   2.0151   64.12 -0.2393  0.0679  0.3073   827.6506  0.130360 -383.639385 -383.632622 -383.631678 -383.670379  26.296 -1523.222249 -1533.199015 -1542.089562 -1415.658421
17186    gdb_17187                 OCC12OC3C1NC23       4.17324    1.866350    1.609000   2.2892   60.59 -0.2403  0.0488  0.2891   810.7427  0.118720 -399.670727 -399.664050 -399.663105 -399.701705  25.660 -1394.285465 -1403.427016 -1411.723940 -1293.088971
17187    gdb_17188                 OCC12OC3C1OC23       4.24939    1.847870    1.595710   1.2919   56.73 -0.2473  0.0404  0.2877   799.7070  0.105576 -419.546465 -419.539829 -419.538885 -419.577462  25.194 -1328.580880 -1336.859606 -1344.564162 -1234.133873
17188    gdb_17189                 CC1C2CC1C21CC1       4.63726    1.592930    1.416300   0.1599   80.37 -0.2634  0.1056  0.3690   969.1143  0.177739 -311.799549 -311.792211 -311.791267 -311.830588  29.769 -1896.393066 -1909.564480 -1920.827012 -1762.627600
17189    gdb_17190                 CC1C2CC1C21CO1       4.92193    1.595900    1.434860   1.8996   72.45 -0.2530  0.0982  0.3512   925.2272  0.154075 -347.726092 -347.719061 -347.718116 -347.756915  28.025 -1713.964905 -1725.551231 -1735.627143 -1593.178835
17190    gdb_17191                 CC1C2OC1C21CC1       4.98336    1.587730    1.421760   1.8258   73.06 -0.2323  0.0885  0.3208   937.9651  0.153176 -347.712282 -347.705088 -347.704144 -347.743227  28.640 -1705.299006 -1716.783048 -1726.859587 -1584.589492
17191    gdb_17192                 CC1C2OC1C21CN1       5.14152    1.593410    1.433720   2.6462   69.28 -0.2370  0.0780  0.3149   913.1917  0.141998 -363.753282 -363.746276 -363.745332 -363.784078  27.694 -1582.422703 -1593.135537 -1602.619080 -1467.997065
17192    gdb_17193                 CC1C2OC1C21CO1       5.27979    1.594520    1.441020   3.1886   65.34 -0.2451  0.0741  0.3192   894.3989  0.129339 -383.635560 -383.628678 -383.627734 -383.666282  26.896 -1520.822027 -1530.724119 -1539.614667 -1413.087517
17193    gdb_17194                 CN1C2CC1C21CN1       3.36792    2.196120    1.604850   1.4835   72.96 -0.2169  0.0756  0.2925   846.9246  0.154427 -343.866822 -343.859741 -343.858797 -343.897653  28.219 -1641.399137 -1652.953460 -1663.029999 -1520.257897
17194    gdb_17195                 CN1C2CC1C21CO1       3.42347    2.200850    1.614830   1.4352   69.06 -0.2250  0.0802  0.3052   828.8245  0.141738 -363.751379 -363.744396 -363.743451 -363.782183  27.454 -1581.228554 -1591.955820 -1601.438736 -1466.807935
17195    gdb_17196                 OC1C2CC1C21CC1       4.74312    1.619090    1.437350   1.4502   72.51 -0.2512  0.0735  0.3248   912.6845  0.154294 -347.726498 -347.719484 -347.718540 -347.757213  28.508 -1714.219674 -1725.816667 -1735.893207 -1593.365833
17196    gdb_17197                 OC1C2CC1C21CN1       4.99437    1.616980    1.455260   2.6622   68.84 -0.2368  0.0768  0.3136   886.5714  0.143340 -363.768558 -363.761742 -363.760798 -363.799103  27.469 -1592.008531 -1602.840591 -1612.324135 -1477.425387
17197    gdb_17198                 OC1C2CC1C21CO1       5.04660    1.619860    1.454840   0.3926   64.71 -0.2482  0.0639  0.3120   869.7515  0.130486 -383.651076 -383.644337 -383.643392 -383.681613  26.846 -1530.558457 -1540.550283 -1549.440203 -1422.707858
17198    gdb_17199                 OC1C2NC1C21CN1       5.20978    1.613400    1.454660   2.1194   65.19 -0.2395  0.0683  0.3078   869.7325  0.132314 -379.806919 -379.800430 -379.799486 -379.837253  26.232 -1467.476232 -1477.624308 -1486.514855 -1359.138058
17199    gdb_17200                 OC1C2NC1C21CO1       5.38472    1.610910    1.461450   1.4718   61.40 -0.2509  0.0728  0.3237   851.3391  0.119567 -399.689693 -399.683307 -399.682362 -399.719977  25.500 -1406.186801 -1415.510957 -1423.807881 -1304.554815
17200    gdb_17201                 OC1C2OC1C21CC1       5.15780    1.612480    1.446570   1.9012   65.32 -0.2489  0.0698  0.3187   880.4216  0.130247 -383.641157 -383.634510 -383.633566 -383.671649  26.769 -1524.334195 -1534.383752 -1543.274299 -1416.455358
17201    gdb_17202                 OC1C2OC1C21CN1       5.32403    1.617520    1.457950   2.0722   61.61 -0.2479  0.0621  0.3100   856.3039  0.119009 -399.680899 -399.674429 -399.673485 -399.711251  25.857 -1400.668486 -1409.939932 -1418.237483 -1299.079172
17202    gdb_17203                 OC1C2OC1C21CO1       5.47303    1.617710    1.464720   2.0828   57.76 -0.2591  0.0534  0.3125   838.0189  0.106269 -419.562164 -419.555806 -419.554862 -419.592452  25.101 -1338.432144 -1346.885318 -1354.589873 -1243.540233
17203    gdb_17204                 C1CC11CC2CCC12       4.08883    1.761370    1.529530   0.1680   78.42 -0.2549  0.0837  0.3386   917.6907  0.178442 -311.828990 -311.821812 -311.820867 -311.860661  28.752 -1914.867559 -1928.139374 -1939.401278 -1781.498679
17204    gdb_17205                 C1CC11CC2COC12       4.27777    1.812790    1.566750   1.6825   71.64 -0.2371  0.0701  0.3072   870.1794  0.154774 -347.751344 -347.744468 -347.743524 -347.782549  26.984 -1729.810762 -1741.494352 -1751.570892 -1609.264401
17205    gdb_17206                 C1CC11CC2OCC12       4.35582    1.766630    1.550960   1.7187   71.38 -0.2390  0.0733  0.3123   874.0302  0.154702 -347.751229 -347.744395 -347.743451 -347.782251  27.028 -1729.738599 -1741.448544 -1751.525084 -1609.077403
17206    gdb_17207                 C1CC11NC2COC12       4.48073    1.826260    1.590120   2.2543   68.22 -0.2192  0.0708  0.2901   846.4987  0.143204 -363.789515 -363.782782 -363.781838 -363.820449  26.505 -1605.159237 -1616.043380 -1625.526924 -1490.820194
17207    gdb_17208                 C1CC11OC2CCC12       4.44546    1.792850    1.586830   1.5904   71.51 -0.2225  0.0757  0.2982   869.9586  0.154261 -347.754218 -347.747310 -347.746365 -347.785347  27.401 -1731.614223 -1743.277733 -1753.353645 -1611.020171
17208    gdb_17209                 C1CC11OC2COC12       4.58530    1.854660    1.630490   1.0707   64.66 -0.2339  0.0592  0.2930   821.8376  0.130506 -383.672912 -383.666317 -383.665373 -383.703691  25.634 -1544.260743 -1554.342931 -1563.233478 -1436.562001
17209    gdb_17210                 C1NC11CC2COC12       4.35369    1.823920    1.570400   1.0638   67.97 -0.2360  0.0610  0.2969   847.8817  0.143570 -363.792434 -363.785729 -363.784785 -363.823473  26.077 -1606.990936 -1617.892650 -1627.376193 -1492.717782
17210    gdb_17211                 C1NC11CC2OCC12       4.43840    1.776920    1.555200   1.8637   67.75 -0.2440  0.0657  0.3097   851.5801  0.143464 -363.792570 -363.785893 -363.784949 -363.823491  26.132 -1607.076277 -1617.995561 -1627.479104 -1492.729077
17211    gdb_17212                 C1NC11CN2CCC12       4.31340    1.798830    1.560460   2.3043   71.21 -0.2130  0.0642  0.2772   868.4960  0.155769 -343.904609 -343.897788 -343.896844 -343.935754  26.816 -1665.110819 -1676.828295 -1686.904834 -1544.166617
17212    gdb_17213                 C1OC11CC2CCC12       4.21202    1.781690    1.538630   1.8143   70.90 -0.2541  0.0688  0.3229   877.0881  0.154442 -347.754581 -347.747679 -347.746735 -347.785879  27.149 -1731.842009 -1743.509284 -1753.585823 -1611.354006
17213    gdb_17214                 C1OC11CC2COC12       4.44378    1.824700    1.569770   1.9049   64.05 -0.2427  0.0518  0.2945   831.7857  0.130707 -383.674808 -383.668186 -383.667242 -383.705799  25.415 -1545.450501 -1555.515745 -1564.406292 -1437.884790
17214    gdb_17215                 C1OC11CC2OCC12       4.52326    1.780870    1.556220   0.7022   63.98 -0.2505  0.0587  0.3093   834.7654  0.130603 -383.675965 -383.669377 -383.668432 -383.706837  25.453 -1546.176528 -1556.263108 -1565.153028 -1438.536145
17215    gdb_17216                 C1OC11CN2CCC12       4.38093    1.803550    1.563090   2.4682   67.41 -0.2189  0.0637  0.2826   851.5826  0.142931 -363.787585 -363.780863 -363.779918 -363.818632  26.130 -1603.948145 -1614.839191 -1624.322107 -1489.680011
17216    gdb_17217                C#CC12CC3CC1C23       5.34244    1.674270    1.521510   0.9814   76.21 -0.2306  0.0423  0.2729   857.8412  0.131068 -309.385702 -309.379183 -309.378239 -309.415988  26.590 -1637.385589 -1647.516722 -1656.407269 -1529.889532
17217    gdb_17218                C#CC12CC3CC1N23       5.56485    1.707150    1.541280   1.8483   72.27 -0.2399  0.0229  0.2628   833.9192  0.119569 -325.433382 -325.426981 -325.426037 -325.463609  25.604 -1518.701047 -1528.017045 -1536.314597 -1417.545341
17218    gdb_17219                C#CC12CC3CN1C23       5.45065    1.718300    1.557440   2.0593   72.52 -0.2362  0.0330  0.2692   830.2927  0.119321 -325.421194 -325.414826 -325.413882 -325.451371  25.640 -1511.052967 -1520.389674 -1528.687225 -1409.865886
17219    gdb_17220                C#CC12CC3OC1C23       5.58410    1.683180    1.540720   1.4033   68.63 -0.2284  0.0319  0.2602   818.8307  0.106645 -345.298267 -345.291950 -345.291006 -345.328461  25.268 -1446.186107 -1454.666263 -1462.370819 -1351.747257
17220    gdb_17221                C#CC12CN3CC1C23       5.63326    1.680020    1.531160   1.1398   72.44 -0.2266  0.0329  0.2595   836.0245  0.119420 -325.412098 -325.405717 -325.404773 -325.442305  25.670 -1505.345145 -1514.673694 -1522.971246 -1404.176889
17221    gdb_17222                C#CC12OC3CC1C23       5.60272    1.730000    1.583650   1.9903   68.76 -0.2288  0.0162  0.2450   809.9574  0.106627 -345.296566 -345.290286 -345.289342 -345.326705  25.162 -1445.118714 -1453.622088 -1461.326644 -1350.645352
17222    gdb_17223                N#CC12CC3CC1C23       5.32494    1.693100    1.535270   4.5585   70.21 -0.2688  0.0211  0.2899   830.7761  0.121030 -325.493357 -325.487239 -325.486295 -325.523455  24.313 -1556.335899 -1565.829483 -1574.127034 -1455.099245
17223    gdb_17224                N#CC12CC3CC1N23       5.54797    1.725450    1.554090   4.8692   66.36 -0.2701  0.0001  0.2702   807.8171  0.109370 -341.538407 -341.532381 -341.531437 -341.568455  23.451 -1436.001008 -1444.663142 -1452.367698 -1341.110352
17224    gdb_17225                N#CC12CC3CN1C23       5.43501    1.737480    1.571860   5.2791   66.57 -0.2657  0.0108  0.2765   803.8013  0.109159 -341.526772 -341.520781 -341.519837 -341.556770  23.470 -1428.699941 -1437.384038 -1445.088594 -1333.777910
17225    gdb_17226                N#CC12CC3NC1C23       5.45874    1.702320    1.550900   4.6477   66.50 -0.2414  0.0152  0.2567   808.3272  0.109479 -341.522979 -341.516979 -341.516035 -341.553004  23.676 -1426.319799 -1434.998249 -1442.702804 -1331.414711
17226    gdb_17227                N#CC12CC3OC1C23       5.56650    1.701480    1.554170   3.7185   62.85 -0.2579  0.0098  0.2677   792.2817  0.096541 -361.404611 -361.398690 -361.397746 -361.434618  23.015 -1364.313753 -1372.153223 -1379.264782 -1276.134933
17227    gdb_17228                N#CC12CN3CC1C23       5.61278    1.698280    1.544520   3.2688   66.60 -0.2513  0.0106  0.2619   809.3050  0.109287 -341.518357 -341.512362 -341.511418 -341.548385  23.458 -1423.419453 -1432.101040 -1439.805595 -1328.516247
17228    gdb_17229                N#CC12NC3CC1C23       5.47529    1.724550    1.570100   4.5728   66.60 -0.2398  0.0054  0.2452   804.3467  0.109438 -341.521136 -341.515139 -341.514195 -341.551152  23.660 -1425.163300 -1433.843632 -1441.548188 -1330.252564
17229    gdb_17230                N#CC12OC3CC1C23       5.59000    1.748830    1.598170   4.9027   62.89 -0.2576 -0.0075  0.2501   783.8643  0.096396 -361.400343 -361.394437 -361.393493 -361.430305  23.014 -1361.635544 -1369.484427 -1376.595986 -1273.428487
17230    gdb_17231                O=CC12CC3CC1C23       4.86458    1.774080    1.551820   2.9806   69.82 -0.2437 -0.0222  0.2215   834.3482  0.131256 -346.565048 -346.558539 -346.557595 -346.595711  25.251 -1613.250965 -1623.387746 -1632.278293 -1505.735456
17231    gdb_17232                O=CC12CC3CC1N23       5.27081    1.706160    1.532090   3.2110   66.06 -0.2503 -0.0316  0.2187   828.8011  0.119767 -362.612681 -362.606310 -362.605366 -362.643254  24.354 -1494.536930 -1503.871127 -1512.168678 -1393.342319
17232    gdb_17233                O=CC12CC3CN1C23       5.16399    1.727990    1.544910   3.4073   66.23 -0.2500 -0.0288  0.2212   823.9050  0.119614 -362.602090 -362.595761 -362.594817 -362.632594  24.347 -1487.890982 -1497.251534 -1505.549086 -1386.653073
17233    gdb_17234                O=CC12CC3OC1C23       5.07681    1.784690    1.582440   2.5122   62.59 -0.2442 -0.0284  0.2158   793.3759  0.106748 -382.477115 -382.470769 -382.469825 -382.507730  24.024 -1421.738984 -1430.200315 -1437.904871 -1327.308292
17234    gdb_17235                O=CC12CN3CC1C23       5.12231    1.775520    1.560660   1.6315   65.92 -0.2353 -0.0319  0.2034   813.0369  0.119501 -362.589804 -362.583392 -362.582448 -362.620467  24.428 -1480.181407 -1489.489875 -1497.787427 -1379.043271
17235    gdb_17236                O=CC12OC3CC1C23       5.11167    1.809730    1.598600   2.7697   62.47 -0.2455 -0.0348  0.2107   791.8213  0.106665 -382.477275 -382.470964 -382.470019 -382.507811  24.005 -1421.839385 -1430.322679 -1438.026607 -1327.359120
17236    gdb_17237                 CCC12CC3CC1C23       4.31597    1.585930    1.526260   0.2951   78.28 -0.2383  0.0935  0.3318   950.8165  0.178303 -311.825774 -311.818471 -311.817527 -311.857169  29.125 -1912.849490 -1926.042867 -1937.305398 -1779.307417
17237    gdb_17238                 CCC12CC3CC1N23       4.89792    1.633260    1.478360   1.5933   74.50 -0.2362  0.0943  0.3305   929.1037  0.166896 -327.877933 -327.870730 -327.869786 -327.909314  28.201 -1796.975560 -1809.342508 -1820.012043 -1669.802077
17238    gdb_17239                 CCC12CC3CN1C23       4.35977    1.652190    1.586280   1.5553   74.59 -0.2316  0.0894  0.3210   913.0427  0.166552 -327.866551 -327.859338 -327.858394 -327.898010  28.279 -1789.833253 -1802.193925 -1812.863461 -1662.708715
17239    gdb_17240                 CCC12CC3OC1C23       4.47092    1.595740    1.549670   1.8678   70.61 -0.2241  0.0793  0.3034   910.3924  0.153914 -347.738541 -347.731422 -347.730478 -347.769906  27.805 -1721.776764 -1733.307870 -1743.384409 -1601.330804
17240    gdb_17241                 CCC12CN3CC1C23       4.51225    1.588020    1.530380   1.8445   74.35 -0.2190  0.0822  0.3012   930.2448  0.166648 -327.852754 -327.845556 -327.844612 -327.884140  28.267 -1781.175511 -1793.545596 -1804.215132 -1654.005165
17241    gdb_17242                 CCC12OC3CC1C23       4.44508    1.664910    1.623040   1.5590   70.90 -0.2251  0.0869  0.3120   890.9333  0.153984 -347.743367 -347.736258 -347.735314 -347.774679  27.799 -1724.805123 -1736.342503 -1746.419043 -1604.325905
17242    gdb_17243                 COC12CC3CC1C23       4.50135    1.708490    1.617930   0.8718   71.27 -0.2342  0.1010  0.3352   875.9345  0.154343 -347.737983 -347.730944 -347.730000 -347.769107  27.589 -1721.426614 -1733.007921 -1743.084460 -1600.829425
17243    gdb_17244                 COC12CC3OC1C23       4.66889    1.717980    1.642250   1.0445   63.60 -0.2169  0.0780  0.2950   836.5918  0.129959 -383.649808 -383.642940 -383.641996 -383.680959  26.268 -1529.762776 -1539.673653 -1548.564200 -1422.297467
17244    gdb_17245                 COC12CN3CC1C23       4.70022    1.714060    1.624080   2.0568   67.57 -0.2173  0.0812  0.2984   855.1491  0.142659 -363.764236 -363.757301 -363.756357 -363.795349  26.725 -1589.296437 -1600.053824 -1609.537367 -1475.069719
17245    gdb_17246                 OCC12CC3CC1C23       4.42315    1.597540    1.529370   1.7198   71.07 -0.2471  0.0804  0.3275   901.0584  0.155087 -347.746848 -347.739836 -347.738892 -347.778012  27.717 -1726.989482 -1738.587731 -1748.664270 -1606.417392
17246    gdb_17247                 OCC12CC3CC1N23       4.97662    1.676010    1.528800   2.1085   67.16 -0.2469  0.0818  0.3287   865.0891  0.143939 -363.800571 -363.793798 -363.792853 -363.831523  26.524 -1612.096976 -1622.956020 -1632.438936 -1497.769229
17247    gdb_17248                 OCC12CC3CN1C23       4.42902    1.701800    1.607290   2.3554   67.24 -0.2424  0.0839  0.3263   856.2633  0.143641 -363.788113 -363.781307 -363.780363 -363.819227  26.611 -1604.279469 -1615.117805 -1624.601348 -1490.053378
17248    gdb_17249                 OCC12CC3OC1C23       4.58479    1.602330    1.546620   2.2384   63.41 -0.2304  0.0599  0.2903   863.6138  0.130594 -383.657846 -383.650949 -383.650005 -383.689137  26.466 -1534.806693 -1544.699372 -1553.589920 -1427.429235
17249    gdb_17250                 OCC12CN3CC1C23       4.63425    1.597170    1.530870   1.7718   67.20 -0.2252  0.0716  0.2968   881.2175  0.143402 -363.773121 -363.766220 -363.765276 -363.804245  26.868 -1594.871854 -1605.650576 -1615.134120 -1480.652039
17250    gdb_17251                 OCC12OC3CC1C23       4.56014    1.678110    1.630510   1.9913   63.61 -0.2356  0.0664  0.3020   842.3963  0.130826 -383.663135 -383.656336 -383.655392 -383.694280  26.307 -1538.125588 -1548.079763 -1556.970311 -1430.656514
17251    gdb_17252                 C1CC11CC2CC1C2       4.07160    1.824460    1.799920   0.2069   78.41 -0.2572  0.1009  0.3581   857.0914  0.180118 -311.847382 -311.840890 -311.839946 -311.877590  27.563 -1926.408704 -1940.110991 -1951.373522 -1792.121778
17252    gdb_17253                 C1CC11CC2CC1O2       4.23338    1.848660    1.823240   1.6408   70.89 -0.2411  0.0939  0.3350   819.7549  0.155808 -347.766282 -347.759923 -347.758978 -347.796474  26.326 -1739.184492 -1751.192504 -1761.268416 -1618.002464
17253    gdb_17254                 C1CC11OC2CC1C2       4.28091    1.895790    1.894090   1.5085   71.55 -0.2215  0.0910  0.3124   806.1513  0.155525 -347.765695 -347.759396 -347.758452 -347.795737  26.444 -1738.816144 -1750.861807 -1760.938346 -1617.539989
17254    gdb_17255                 C1NC11CC2CC1O2       4.31468    1.873120    1.838910   1.0006   67.31 -0.2367  0.0717  0.3084   795.3858  0.144666 -363.807478 -363.801290 -363.800346 -363.837553  25.383 -1616.431181 -1627.657317 -1637.140861 -1501.553108
17255    gdb_17256                 C1OC11CC2CC1C2       4.23661    1.860730    1.823450   1.8421   71.00 -0.2532  0.0950  0.3482   814.6172  0.156183 -347.773538 -347.767301 -347.766357 -347.803621  25.921 -1743.737697 -1755.822265 -1765.898805 -1622.487270
17256    gdb_17257                 C1OC11CC2CC1O2       4.39548    1.888360    1.849350   0.6187   63.48 -0.2441  0.0821  0.3261   776.9255  0.131866 -383.690755 -383.684661 -383.683716 -383.720793  24.677 -1555.457387 -1565.853956 -1574.743876 -1447.293660
17257    gdb_17258               CC12CC(C1)C21CC1       3.00923    2.091080    1.758030   0.2208   79.96 -0.2622  0.0941  0.3563   878.7303  0.177435 -311.807703 -311.800286 -311.799341 -311.838739  30.110 -1901.509775 -1914.631615 -1925.893519 -1767.742426
17258    gdb_17259               CC12CC(C1)C21CO1       3.08532    2.148470    1.781030   1.7315   72.34 -0.2521  0.0981  0.3501   837.1108  0.153721 -347.734948 -347.727796 -347.726852 -347.765843  28.394 -1719.522125 -1731.032522 -1741.109062 -1598.781235
17259    gdb_17260               CC12CC(O1)C21CC1       3.18527    2.064000    1.765570   1.7941   72.60 -0.2279  0.0893  0.3173   847.1289  0.152697 -347.720761 -347.713382 -347.712438 -347.751886  29.192 -1710.619654 -1721.987607 -1732.064147 -1590.023092
17260    gdb_17261               CC12CC(O1)C21CN1       3.22736    2.091080    1.778220   1.8307   68.85 -0.2375  0.0675  0.3050   823.9798  0.141582 -363.762700 -363.755490 -363.754545 -363.793713  28.236 -1588.332583 -1598.917405 -1608.400321 -1474.043114
17261    gdb_17262               CC12CC(O1)C21CO1       3.27362    2.102280    1.783090   0.4642   65.19 -0.2451  0.0814  0.3265   807.7238  0.128930 -383.646691 -383.639590 -383.638646 -383.677653  27.453 -1527.806830 -1537.571498 -1546.462045 -1420.222922
17262    gdb_17263               CC12CN(C1)C21CC1       3.08446    2.123500    1.777310   1.8977   76.16 -0.2282  0.0883  0.3165   856.4577  0.165723 -327.834582 -327.827274 -327.826330 -327.865543  29.386 -1769.772418 -1782.073477 -1792.743012 -1642.335380
17263    gdb_17264               OC12CC(C1)C21CC1       3.10622    2.125680    1.802810   1.2975   72.67 -0.2536  0.0787  0.3323   830.4905  0.153936 -347.734923 -347.727783 -347.726839 -347.765717  28.920 -1719.506437 -1731.024365 -1741.100904 -1598.702169
17264    gdb_17265               OC12CC(C1)C21CN1       3.14137    2.169190    1.822130   2.1333   68.77 -0.2365  0.0696  0.3061   805.4633  0.142895 -363.777847 -363.770882 -363.769938 -363.808510  27.950 -1597.837462 -1608.576023 -1618.059567 -1483.328365
17265    gdb_17266               OC12CC(C1)C21CO1       3.19756    2.169370    1.819580   2.5289   65.06 -0.2539  0.0735  0.3274   791.2488  0.130116 -383.660298 -383.653431 -383.652487 -383.690914  27.231 -1536.345345 -1546.256850 -1555.147397 -1428.544319
17266    gdb_17267               OC12CN(C1)C21CC1       3.17145    2.161110    1.821020   1.6892   69.18 -0.2458  0.0701  0.3159   808.2209  0.142260 -363.763980 -363.756974 -363.756029 -363.794663  28.127 -1589.135795 -1599.848628 -1609.331544 -1474.639247
17267    gdb_17268                   CC1CC1CC1CC1       4.60477    1.025680    0.960530   0.1969   82.23 -0.2585  0.0911  0.3496  1323.3598  0.200085 -313.047025 -313.038071 -313.037127 -313.081261  33.463 -2051.343864 -2065.278329 -2077.726852 -1906.213582
17268    gdb_17269                   CC1CC1CC1CO1       5.35076    0.977920    0.911740   1.6974   75.90 -0.2581  0.0933  0.3513  1324.7357  0.176220 -348.970840 -348.962165 -348.961221 -349.004780  31.675 -1867.203858 -1879.535665 -1890.798196 -1735.002772
17269    gdb_17270                   CC1CC1CN1CC1       4.75933    1.077080    0.999760   0.9946   79.42 -0.2289  0.0878  0.3167  1260.6226  0.188479 -329.080824 -329.072130 -329.071186 -329.114529  32.331 -1923.948869 -1937.157306 -1949.012834 -1784.862754
17270    gdb_17271                   CC1CC1OC1CC1       4.47019    1.187320    1.103250   0.9311   75.69 -0.2340  0.0841  0.3180  1173.3092  0.175794 -348.964476 -348.955889 -348.954945 -348.998147  32.013 -1863.210390 -1875.597418 -1886.859950 -1730.840504
17271    gdb_17272                   CC1CN1CC1CC1       4.85289    1.076920    0.998640   1.0513   79.39 -0.2201  0.0896  0.3097  1263.4890  0.188320 -329.081990 -329.073281 -329.072336 -329.115688  32.478 -1924.680545 -1937.879569 -1949.734469 -1785.590037
17272    gdb_17273                   CC1CN1CC1CN1       4.95163    1.165600    1.079800   2.8185   75.62 -0.2312  0.0865  0.3177  1169.7880  0.177471 -345.122558 -345.114062 -345.113118 -345.156217  31.292 -1801.533158 -1813.976662 -1825.239193 -1668.795552
17273    gdb_17274                   CC1CN1CC1CO1       5.07541    1.060580    0.984430   2.1093   71.95 -0.2302  0.0857  0.3159  1230.8049  0.164359 -365.003957 -364.995467 -364.994523 -365.037661  30.731 -1739.380902 -1750.939618 -1761.609153 -1613.409098
17274    gdb_17275                   CC1NC1CN1CC1       4.91788    1.099610    1.032340   0.8509   76.18 -0.2283  0.0799  0.3082  1219.3400  0.177372 -345.125399 -345.116890 -345.115946 -345.158862  31.426 -1803.315911 -1815.751257 -1827.013789 -1670.455313
17275    gdb_17276                   CC1OC1CC1CC1       4.76219    1.072270    1.027780   1.7008   75.41 -0.2550  0.0965  0.3515  1239.3541  0.176082 -348.975172 -348.966497 -348.965552 -349.009120  31.829 -1869.922227 -1882.254034 -1893.515938 -1737.726161
17276    gdb_17277                   CC1OC1CC1CO1       5.95837    0.989090    0.928480   2.4804   68.94 -0.2615  0.0887  0.3501  1273.2692  0.152155 -384.898251 -384.889812 -384.888868 -384.932091  30.078 -1685.320374 -1696.022540 -1706.099080 -1566.171475
17277    gdb_17278                   CC1OC1CN1CC1       5.00114    1.117600    1.060280   1.8081   72.53 -0.2340  0.0907  0.3247  1185.3015  0.164466 -365.008628 -365.000189 -364.999245 -365.042111  30.723 -1742.311996 -1753.902715 -1764.572251 -1616.201513
17278    gdb_17279                   CN1CC1CC1CC1       4.55339    1.080110    0.999170   1.1863   79.52 -0.2200  0.0861  0.3061  1262.5224  0.188573 -329.079069 -329.070418 -329.069473 -329.112703  32.336 -1922.847591 -1936.083011 -1947.937911 -1783.716923
17279    gdb_17280                   CN1CC1CC1CO1       4.20362    1.322390    1.122240   2.6189   72.08 -0.2202  0.0942  0.3144  1097.9815  0.164496 -365.002034 -364.993637 -364.992693 -365.035421  30.631 -1738.174202 -1749.791276 -1760.460812 -1612.003478
17280    gdb_17281                   CN1CC1CN1CC1       4.57166    1.171750    1.076440   1.8946   76.77 -0.2197  0.0878  0.3075  1177.2517  0.176762 -345.112629 -345.104152 -345.103208 -345.146066  31.249 -1795.302621 -1807.758048 -1819.020579 -1662.425708
17281    gdb_17282                   OC1CC1CC1CC1       4.64107    1.055670    0.992730   1.3239   74.98 -0.2511  0.0814  0.3325  1247.5600  0.176612 -348.969693 -348.961119 -348.960175 -349.003436  32.137 -1866.484105 -1878.879290 -1890.141822 -1734.159400
17282    gdb_17283                   OC1CC1CC1CO1       5.50515    1.002980    0.931470   2.1394   68.64 -0.2569  0.0786  0.3355  1251.2655  0.152790 -384.893663 -384.885375 -384.884431 -384.927117  30.317 -1682.441363 -1693.238283 -1703.314822 -1563.050245
17283    gdb_17284                   OC1CC1CN1CC1       4.83598    1.105180    1.027950   1.7716   72.09 -0.2268  0.0792  0.3060  1190.1296  0.164981 -365.003400 -364.995062 -364.994118 -365.036696  31.017 -1739.031379 -1750.685477 -1761.355012 -1612.803552
17284    gdb_17285                   OC1CC1OC1CC1       4.46281    1.241180    1.160860   2.4225   68.05 -0.2364  0.0740  0.3104  1090.5898  0.152095 -384.885758 -384.877465 -384.876521 -384.919787  30.743 -1677.480904 -1688.274686 -1698.351226 -1558.450604
17285    gdb_17286                 CC12CCC1C1CC21       2.96410    2.374430    1.827590   0.2469   77.52 -0.2299  0.0897  0.3197   839.9834  0.178198 -311.821891 -311.814841 -311.813897 -311.852432  29.323 -1910.412872 -1923.765009 -1935.027540 -1776.334907
17286    gdb_17287                 CC12CCC1C1NC21       3.01115    2.421040    1.862270   1.5793   74.37 -0.2214  0.0800  0.3014   814.8045  0.166654 -327.862488 -327.855515 -327.854571 -327.893034  28.600 -1787.283684 -1799.794958 -1810.464494 -1659.586230
17287    gdb_17288                 CC12CCC1C1OC21       3.04012    2.451440    1.883500   1.7548   70.33 -0.2505  0.0762  0.3266   794.7796  0.153813 -347.747252 -347.740329 -347.739385 -347.777832  27.895 -1727.242995 -1738.897092 -1748.973632 -1606.304441
17288    gdb_17289                 CC12CCC1N1CC21       3.05156    2.412390    1.843980   1.6665   73.87 -0.2182  0.0762  0.2943   816.6142  0.166534 -327.859402 -327.852465 -327.851521 -327.889873  28.493 -1785.347191 -1797.881056 -1808.550591 -1657.602674
17289    gdb_17290                 CC12COC1C1CC21       3.10040    2.444820    1.860420   1.9178   70.26 -0.2434  0.0662  0.3096   796.0080  0.154455 -347.745296 -347.738503 -347.737558 -347.775720  27.562 -1726.015588 -1737.751261 -1747.827173 -1604.979142
17290    gdb_17291                 CC12COC1C1CN21       3.07965    2.569900    1.921530   0.6116   66.88 -0.2307  0.0513  0.2820   766.3195  0.142712 -363.783327 -363.776673 -363.775729 -363.813634  26.758 -1601.276211 -1612.209928 -1621.693472 -1486.543721
17291    gdb_17292                 CC12COC1C1NC21       3.12600    2.478990    1.887800   3.0690   67.13 -0.2286  0.0635  0.2921   774.7343  0.142823 -363.780866 -363.774173 -363.773229 -363.811251  26.831 -1599.731912 -1610.641155 -1620.124699 -1485.048367
17292    gdb_17293                 CC12COC1C1OC21       3.16030    2.509710    1.909210   2.9608   63.12 -0.2432  0.0522  0.2955   754.9736  0.130063 -383.664618 -383.657999 -383.657055 -383.695000  26.072 -1539.056184 -1549.123311 -1558.013858 -1431.108321
17293    gdb_17294                 CC12OCC1C1CC21       3.19451    2.410740    1.901560   1.7537   70.35 -0.2415  0.0745  0.3159   790.1922  0.154294 -347.749344 -347.742527 -347.741583 -347.779771  27.708 -1728.555744 -1740.276357 -1750.352897 -1607.521181
17294    gdb_17295                 CC12OCC1C1NC21       3.25653    2.441660    1.914810   2.9445   67.23 -0.2272  0.0713  0.2985   769.5579  0.142734 -363.785109 -363.778426 -363.777482 -363.815448  26.938 -1602.394432 -1613.309951 -1622.793495 -1487.682022
17295    gdb_17296                 CC12OCC1C1OC21       3.29054    2.474270    1.937420   2.8488   63.28 -0.2413  0.0588  0.3002   749.5683  0.129989 -383.669161 -383.662558 -383.661614 -383.699486  26.171 -1541.906957 -1551.984124 -1560.874672 -1433.923326
17296    gdb_17297                 CC12OCC1N1CC21       3.28948    2.445910    1.917550   0.6832   66.82 -0.2294  0.0573  0.2868   767.7294  0.142714 -363.785036 -363.778371 -363.777426 -363.815351  26.802 -1602.348624 -1613.275438 -1622.758354 -1487.621154
17297    gdb_17298                 OC12CCC1C1CC21       3.04218    2.407210    1.849880   1.4519   70.19 -0.2236  0.0790  0.3026   795.3579  0.154558 -347.747637 -347.740884 -347.739940 -347.777912  28.175 -1727.484586 -1739.245360 -1749.321900 -1606.354642
17298    gdb_17299                 OC12CCC1C1NC21       3.07489    2.462300    1.894390   1.6148   67.04 -0.2249  0.0675  0.2923   769.7611  0.142843 -363.786799 -363.780032 -363.779088 -363.817194  27.583 -1603.454922 -1614.317731 -1623.801274 -1488.777653
17299    gdb_17300                 OC12CCC1C1OC21       3.10015    2.497370    1.916510   1.0081   63.05 -0.2464  0.0657  0.3121   749.7011  0.130082 -383.670950 -383.664261 -383.663317 -383.701340  26.826 -1543.029571 -1553.052772 -1561.943320 -1435.086728
17300    gdb_17301                 OC12CCC1N1CC21       3.13023    2.446270    1.867220   0.5038   66.62 -0.2198  0.0693  0.2892   772.0277  0.142755 -363.784607 -363.777965 -363.777021 -363.814813  27.366 -1602.079423 -1613.020670 -1622.504213 -1487.283554
17301    gdb_17302                 OC12COC1C1CC21       3.17937    2.482070    1.884710   2.4881   63.07 -0.2377  0.0586  0.2963   751.3890  0.130742 -383.669175 -383.662672 -383.661728 -383.699327  26.441 -1541.915742 -1552.055660 -1560.946208 -1433.823552
17302    gdb_17303                 OC12COC1C1NC21       3.20270    2.516990    1.912660   3.7994   59.98 -0.2356  0.0511  0.2867   730.4868  0.119094 -399.703373 -399.696974 -399.696030 -399.733476  25.712 -1414.771124 -1424.087122 -1432.384674 -1313.025559
17303    gdb_17304                 OC12COC1C1OC21       3.23832    2.549610    1.935360   3.2598   56.00 -0.2435  0.0436  0.2871   710.6304  0.106296 -419.586270 -419.579934 -419.578990 -419.616379  24.975 -1353.558876 -1362.025855 -1369.730410 -1258.554641
17304    gdb_17305               CC12C(O)C1C1CC21       2.69186    2.408740    1.697390   1.3954   71.50 -0.2006  0.0750  0.2756   847.5004  0.153120 -347.725321 -347.717771 -347.716827 -347.756444  30.028 -1713.481095 -1724.741744 -1734.818284 -1592.883278
17305    gdb_17306               CC12C(O)C1C1CN21       2.66778    2.530430    1.751430   2.4368   68.28 -0.2157  0.0657  0.2814   817.5788  0.141365 -363.765725 -363.758285 -363.757341 -363.796800  29.170 -1590.230798 -1600.671293 -1610.154836 -1475.980234
17306    gdb_17307               CC12C(O)C1C1NC21       2.83410    2.420580    1.743050   3.5258   67.64 -0.2118  0.0671  0.2789   815.2211  0.142279 -363.772276 -363.765263 -363.764319 -363.802938  28.301 -1594.341609 -1605.050050 -1614.533594 -1479.831884
17307    gdb_17308               CC12C(O)C1C1OC21       2.87335    2.436800    1.760230   3.0506   63.55 -0.2320  0.0503  0.2823   796.3941  0.129504 -383.655056 -383.648070 -383.647125 -383.685721  27.813 -1533.055943 -1542.892774 -1551.782694 -1425.285665
17308    gdb_17309               CC12C(O)C1N1CC21       2.73436    2.454780    1.705260   1.4371   68.08 -0.2187  0.0608  0.2795   826.3966  0.141524 -363.763251 -363.755846 -363.754902 -363.794313  29.025 -1588.678340 -1599.140798 -1608.624342 -1474.419619
17309    gdb_17310                 CC1C2C3CC3C12C       2.57044    2.380930    1.642330   0.2874   78.40 -0.1996  0.0831  0.2827   901.7261  0.176767 -311.795570 -311.787664 -311.786720 -311.827226  31.265 -1893.896208 -1906.711197 -1917.973728 -1760.517915
17310    gdb_17311                 CC1C2C3CC3C12O       2.58900    2.439390    1.660860   1.1588   70.86 -0.2052  0.0796  0.2848   856.0262  0.153017 -347.718005 -347.710363 -347.709418 -347.749429  30.190 -1708.890240 -1720.093158 -1730.169070 -1588.481303
17311    gdb_17312                 CC1C2C3CN3C12C       2.57034    2.478960    1.688630   1.4788   75.20 -0.2138  0.0708  0.2846   872.7306  0.165132 -327.836555 -327.828799 -327.827854 -327.868054  30.364 -1771.010493 -1783.030428 -1793.699336 -1643.911055
17312    gdb_17313                 CC1C2C3NC3C12C       2.68688    2.395040    1.687050   1.6910   75.07 -0.2002  0.0767  0.2770   870.8468  0.164754 -327.837231 -327.829259 -327.828315 -327.869621  30.615 -1771.434689 -1783.319082 -1793.988618 -1644.894362
17313    gdb_17314                 CC1C2C3NC3C12O       2.70710    2.454980    1.709360   1.0837   67.48 -0.2062  0.0716  0.2778   824.4044  0.141189 -363.759153 -363.751564 -363.750620 -363.790725  29.461 -1586.106809 -1596.453805 -1605.937348 -1472.168117
17314    gdb_17315                 CC1C2C3OC3C12C       2.67664    2.429350    1.689780   1.9010   71.36 -0.2218  0.0629  0.2847   855.4741  0.152284 -347.724148 -347.716421 -347.715477 -347.755690  29.841 -1712.745027 -1723.894607 -1733.971147 -1592.410137
17315    gdb_17316                 CC1C2C3OC3C12O       2.79569    2.458970    1.740750   0.9398   63.35 -0.2288  0.0569  0.2857   800.1238  0.128441 -383.645038 -383.637472 -383.636528 -383.677189  28.679 -1526.769558 -1536.242433 -1545.132981 -1419.931758
17316    gdb_17317                 CC1C2N3CC3C12C       2.61212    2.427450    1.652180   1.7214   75.05 -0.2145  0.0699  0.2844   879.7138  0.165228 -327.834618 -327.826913 -327.825969 -327.866013  30.264 -1769.795008 -1781.846946 -1792.516482 -1642.630309
17317    gdb_17318                 CC1C2N3CC3C12O       2.63457    2.484400    1.672260   2.7803   67.62 -0.2185  0.0657  0.2843   834.0248  0.141434 -363.756047 -363.748594 -363.747649 -363.787247  29.194 -1584.157766 -1594.590103 -1604.073019 -1469.985641
17318    gdb_17319                 CC1N2C3CC3C12C       2.70648    2.441290    1.677820   1.5026   74.82 -0.2096  0.0705  0.2801   869.4400  0.164999 -327.836257 -327.828503 -327.827559 -327.867734  30.506 -1770.823495 -1782.844685 -1793.514221 -1643.710252
17319    gdb_17320                 CN1C2C3CC3C12C       2.72984    2.393930    1.704290   0.7967   75.52 -0.2059  0.0736  0.2795   866.2995  0.164446 -327.831191 -327.823378 -327.822434 -327.862660  30.684 -1767.644535 -1779.628702 -1790.298237 -1640.526272
17320    gdb_17321                 CN1C2C3NC3C12C       2.83002    2.430670    1.754270   2.1048   72.11 -0.1980  0.0679  0.2659   835.1267  0.152736 -343.872157 -343.864468 -343.863523 -343.903547  29.918 -1644.746897 -1655.919695 -1665.995607 -1523.956435
17321    gdb_17322                 CN1C2C3OC3C12C       2.91119    2.443100    1.787050   1.5708   67.99 -0.2133  0.0519  0.2652   811.1511  0.140145 -363.757752 -363.750182 -363.749238 -363.789073  29.074 -1585.227669 -1595.586587 -1605.070131 -1471.131472
17322    gdb_17323                 OC1C2C3CC3C12O       2.71560    2.465280    1.719090   0.7999   63.96 -0.2069  0.0722  0.2791   801.6407  0.129304 -383.647632 -383.640322 -383.639378 -383.678548  28.972 -1528.397316 -1538.030834 -1546.921382 -1420.784542
17323    gdb_17324                 OC1C2C3NC3C12O       2.85492    2.480430    1.767490   2.6696   60.01 -0.2178  0.0610  0.2787   768.9333  0.118588 -399.693901 -399.687171 -399.686227 -399.724294  27.191 -1408.827358 -1417.935652 -1426.233203 -1307.263772
17324    gdb_17325                 OC1C2C3OC3C12O       2.89373    2.499810    1.784990   1.8133   55.96 -0.2368  0.0457  0.2825   750.0993  0.105762 -419.576029 -419.569334 -419.568390 -419.606403  26.712 -1347.132556 -1355.374259 -1363.078815 -1252.294611
17325    gdb_17326                 OC1C2N3CC3C12O       2.75820    2.514850    1.728600   2.0835   60.63 -0.2233  0.0569  0.2802   780.3407  0.117759 -399.684679 -399.677547 -399.676603 -399.715482  27.926 -1403.040471 -1411.896505 -1420.194057 -1301.734163
17326    gdb_17327                 CC12CC1CC1CC21       3.29929    2.087790    1.734220   0.3103   77.33 -0.2369  0.0856  0.3225   866.8211  0.178962 -311.856222 -311.849147 -311.848203 -311.886851  29.320 -1931.955884 -1945.292333 -1956.554864 -1797.933139
17327    gdb_17328                 CC12CC1CC1OC21       3.44795    2.132960    1.798010   1.8659   70.21 -0.2486  0.0863  0.3349   818.6142  0.154908 -347.786910 -347.780098 -347.779154 -347.817367  27.647 -1752.128747 -1763.852498 -1773.929037 -1631.113009
17328    gdb_17329                 CC12CC1CN1CC21       3.44827    2.102650    1.764100   1.4851   73.82 -0.2177  0.0825  0.3002   840.3965  0.167370 -327.892720 -327.885795 -327.884851 -327.923253  28.330 -1806.254536 -1818.795931 -1829.465466 -1678.548924
17329    gdb_17330                 CC12CC1OC1CC21       3.48216    2.147470    1.787330   1.4909   70.18 -0.2285  0.0896  0.3181   818.6382  0.154567 -347.772042 -347.765196 -347.764252 -347.802507  27.962 -1742.798943 -1754.501359 -1764.577898 -1621.788225
17330    gdb_17331                 CC12CN1CC1NC21       3.47590    2.179760    1.826760   2.2410   70.78 -0.2183  0.0739  0.2922   808.9200  0.155899 -343.939463 -343.932698 -343.931754 -343.969864  27.536 -1686.982018 -1698.734634 -1708.811173 -1565.570949
17331    gdb_17332                 CC12CN1CC1OC21       3.53264    2.200230    1.853770   1.1705   66.89 -0.2233  0.0709  0.2943   787.8408  0.143036 -363.824207 -363.817513 -363.816569 -363.854606  26.801 -1626.928779 -1637.837396 -1647.320939 -1512.254019
17332    gdb_17333                 CC12NC1CC1NC21       3.48293    2.153770    1.763050   2.6368   71.04 -0.2197  0.0712  0.2909   821.7036  0.155940 -343.938701 -343.931903 -343.930959 -343.969137  27.715 -1686.503856 -1698.235764 -1708.312304 -1565.114750
17333    gdb_17334                 CC12NC1CC1OC21       3.54693    2.172730    1.787850   3.2674   67.03 -0.2336  0.0735  0.3072   800.5444  0.143229 -363.824082 -363.817376 -363.816431 -363.854488  26.913 -1626.850340 -1637.751427 -1647.234343 -1512.179973
17334    gdb_17335                 CC12NC1CN1CC21       3.55950    2.155250    1.789440   2.3723   70.73 -0.2193  0.0729  0.2923   814.0477  0.155889 -343.939341 -343.932576 -343.931632 -343.969739  27.504 -1686.905462 -1698.658078 -1708.734617 -1565.492510
17335    gdb_17336                 CC12OC1CC1CC21       3.48251    2.182080    1.770920   1.8440   70.26 -0.2509  0.0881  0.3390   819.7997  0.154796 -347.791256 -347.784420 -347.783476 -347.821732  27.770 -1754.855901 -1766.564592 -1776.641131 -1633.852086
17336    gdb_17337                 CC12OC1CC1NC21       3.56760    2.191330    1.772920   3.1668   67.10 -0.2374  0.0730  0.3104   802.2935  0.143098 -363.826284 -363.819536 -363.818592 -363.856747  27.045 -1628.232115 -1639.106846 -1648.590390 -1513.597516
17337    gdb_17338                 CC12OC1CC1OC21       3.63715    2.208470    1.795290   3.2504   63.14 -0.2582  0.0659  0.3241   781.9090  0.130351 -383.710323 -383.703664 -383.702720 -383.740760  26.256 -1567.736483 -1577.778509 -1586.669057 -1459.823132
17338    gdb_17339                 CC12OC1CN1CC21       3.64334    2.192560    1.802450   1.3365   66.92 -0.2232  0.0722  0.2955   794.1865  0.143023 -363.826235 -363.819530 -363.818586 -363.856641  26.829 -1628.201367 -1639.103081 -1648.586625 -1513.531000
17339    gdb_17340                 OC12CC1CC1CC21       3.37652    2.117560    1.755430   1.5807   69.86 -0.2331  0.0827  0.3158   820.1676  0.155316 -347.778713 -347.771971 -347.771027 -347.809024  28.131 -1746.985056 -1758.752732 -1768.829272 -1625.877702
17340    gdb_17341                 OC12CC1CC1NC21       3.46015    2.148360    1.801830   1.3027   66.73 -0.2316  0.0721  0.3038   792.7597  0.143977 -363.823487 -363.816901 -363.815956 -363.853667  27.275 -1626.476973 -1637.453360 -1646.936276 -1511.664788
17341    gdb_17342                 OC12CC1CC1OC21       3.51829    2.169520    1.828410   0.5795   62.81 -0.2495  0.0775  0.3270   771.4436  0.131219 -383.708548 -383.702061 -383.701116 -383.738679  26.496 -1566.622654 -1576.772612 -1585.662532 -1458.517286
17342    gdb_17343                 OC12CC1CN1CC21       3.52941    2.135260    1.791860   2.2245   66.50 -0.2218  0.0772  0.2991   793.5220  0.143572 -363.814756 -363.808123 -363.807179 -363.845005  27.233 -1620.998192 -1631.945086 -1641.428630 -1506.229305
17343    gdb_17344                 OC12CC1OC1CC21       3.56729    2.177400    1.809200   1.3770   62.81 -0.2254  0.0762  0.3016   772.4578  0.130779 -383.693067 -383.686544 -383.685600 -383.723218  26.817 -1556.908187 -1567.035555 -1575.926103 -1448.815370
17344    gdb_17345                   CC1CC1C1CC1C       3.94264    1.227920    1.041830   0.0000   83.25 -0.2392  0.0899  0.3292  1229.2093  0.199791 -313.049068 -313.040015 -313.039070 -313.082912  34.125 -2052.625865 -2066.498206 -2078.946102 -1907.249600
17345    gdb_17346                   CC1CC1C1CC1O       4.00692    1.263830    1.072120   1.3887   75.97 -0.2394  0.0809  0.3203  1159.1488  0.176177 -348.971830 -348.963081 -348.962137 -349.005464  32.837 -1867.825092 -1880.110463 -1891.372994 -1735.431988
17346    gdb_17347                   CC1CC1C1CN1C       4.08397    1.267540    1.076220   1.3649   80.06 -0.2155  0.0858  0.3013  1179.7092  0.188037 -329.081020 -329.072110 -329.071165 -329.114943  33.112 -1924.071861 -1937.144756 -1948.999656 -1785.122543
17347    gdb_17348                   CC1CC1C1OC1C       4.18522    1.235200    1.062030   1.7292   76.34 -0.2508  0.0867  0.3374  1184.2698  0.175727 -348.977576 -348.968736 -348.967792 -349.011480  32.512 -1871.430758 -1883.659026 -1894.921558 -1739.207082
17348    gdb_17349                   CC1CC1N1CC1C       4.00999    1.340170    1.124890   1.1901   80.33 -0.2214  0.0889  0.3103  1146.4755  0.187769 -329.086053 -329.077182 -329.076238 -329.119611  33.204 -1927.230114 -1940.327481 -1952.183009 -1788.051755
17349    gdb_17350                   CC1CN1C1CC1O       3.99560    1.408950    1.179320   3.0662   72.69 -0.2230  0.0818  0.3048  1063.8162  0.164589 -365.009951 -365.001661 -365.000717 -365.042768  31.459 -1743.142191 -1754.826408 -1765.495944 -1616.613786
17350    gdb_17351                   CC1NC1C1CN1C       4.25652    1.262960    1.078560   2.4605   76.76 -0.2183  0.0716  0.2900  1161.8144  0.176709 -345.123912 -345.115140 -345.114196 -345.157846  32.253 -1802.382806 -1814.653117 -1825.915648 -1669.817764
17351    gdb_17352                   CC1NC1C1NC1C       4.27133    1.218970    1.046010   0.0036   76.44 -0.2347  0.0737  0.3084  1192.6733  0.177213 -345.136283 -345.127462 -345.126518 -345.170236  32.418 -1810.145719 -1822.385282 -1833.647814 -1677.592601
17352    gdb_17353                   CC1NC1C1OC1C       4.37563    1.225750    1.058950   1.7503   72.90 -0.2480  0.0710  0.3190  1169.0635  0.164447 -365.019944 -365.011241 -365.010297 -365.053804  31.660 -1749.412888 -1760.837945 -1771.507480 -1623.538975
17353    gdb_17354                   CC1OC1C1CC1O       4.33494    1.255770    1.076170   3.0897   69.01 -0.2496  0.0751  0.3248  1124.8295  0.152173 -384.899539 -384.891059 -384.890115 -384.932897  31.214 -1686.128606 -1696.805044 -1706.881583 -1566.677247
17354    gdb_17355                   CC1OC1C1CN1C       4.36414    1.272180    1.095240   2.2253   73.26 -0.2274  0.0851  0.3125  1136.9177  0.164016 -365.007919 -364.999291 -364.998347 -365.041475  31.477 -1741.867093 -1753.339212 -1764.008748 -1615.802417
17355    gdb_17356                   CC1OC1C1OC1C       4.52873    1.222870    1.061590   0.0026   69.38 -0.2604  0.0734  0.3338  1152.1325  0.151606 -384.902855 -384.894226 -384.893281 -384.936785  30.931 -1688.209426 -1698.792365 -1708.868277 -1569.117002
17356    gdb_17357                   CN1CC1C1CC1O       3.59833    1.421910    1.315890   0.6807   71.78 -0.2242  0.0749  0.2992  1024.6469  0.164507 -365.000098 -364.991549 -364.990605 -365.033593  31.810 -1736.959345 -1748.481037 -1759.150573 -1610.856391
17357    gdb_17358                   CN1CC1C1CN1C       4.23900    1.305500    1.105300   0.0001   76.94 -0.2110  0.0929  0.3040  1134.8413  0.176262 -345.111581 -345.102847 -345.101903 -345.145233  32.124 -1794.644992 -1806.939148 -1818.201680 -1661.902993
17358    gdb_17359                   OC1CC1C1CC1O       4.15327    1.286800    1.087650   0.0014   68.98 -0.2377  0.0845  0.3222  1100.3817  0.152733 -384.894265 -384.885908 -384.884964 -384.927326  31.487 -1682.819123 -1693.572745 -1703.649284 -1563.181395
17359    gdb_17360                CC(=O)C1CC2CC12       3.90017    1.574510    1.489410   2.7382   71.31 -0.2308 -0.0083  0.2224   938.4086  0.153214 -347.795955 -347.788073 -347.787129 -347.828733  29.257 -1757.804566 -1768.856882 -1778.933422 -1638.245276
17360    gdb_17361                CC(=O)C1CC2CN12       3.85703    1.701300    1.531050   1.3027   67.76 -0.2392 -0.0213  0.2179   893.1283  0.141520 -363.832658 -363.824899 -363.823955 -363.865336  28.424 -1632.231858 -1642.472177 -1651.955721 -1518.987191
17361    gdb_17362                CC(=O)C1CC2NC12       3.93277    1.547900    1.491790   3.5494   68.34 -0.2265 -0.0055  0.2210   917.7383  0.142046 -363.831667 -363.824103 -363.823159 -363.863928  28.400 -1631.609996 -1641.972680 -1651.456223 -1518.103658
17362    gdb_17363                CC(=O)C1CC2OC12       4.03244    1.567660    1.487760   2.9428   64.50 -0.2375 -0.0138  0.2236   897.4509  0.129076 -383.715734 -383.708194 -383.707250 -383.748052  27.742 -1571.131934 -1580.621125 -1589.511672 -1464.398928
17363    gdb_17364                CC(=O)C1CN2CC12       4.07909    1.561330    1.476980   2.6246   67.59 -0.2323 -0.0181  0.2142   922.0974  0.141706 -363.832194 -363.824454 -363.823510 -363.864991  28.256 -1631.940693 -1642.192936 -1651.676479 -1518.770700
17364    gdb_17365                CC(=O)C1OC2CC12       4.13631    1.596520    1.541160   3.6852   64.41 -0.2396 -0.0182  0.2214   893.6067  0.128704 -383.707593 -383.699943 -383.698999 -383.740106  27.848 -1566.023383 -1575.443548 -1584.334096 -1459.412742
17365    gdb_17366                CC(=O)N1CC2CC12       4.22962    1.657040    1.337340   3.7545   69.77 -0.2275  0.0311  0.2586   940.6876  0.141867 -363.855233 -363.847439 -363.846495 -363.887893  28.377 -1646.397873 -1656.616230 -1666.099773 -1533.141911
17366    gdb_17367                NC(=O)C1CC2CC12       4.11391    1.677560    1.367730   3.4327   67.61 -0.2357  0.0303  0.2661   919.5726  0.142866 -363.865080 -363.857345 -363.856401 -363.898024  28.955 -1652.576954 -1662.832334 -1672.315878 -1539.499205
17367    gdb_17368                NC(=O)C1CC2CN12       3.94849    1.807510    1.475680   2.2650   63.62 -0.2387  0.0233  0.2620   861.8171  0.131518 -379.905741 -379.898303 -379.897359 -379.937873  27.883 -1529.487927 -1539.040496 -1547.931044 -1422.278014
17368    gdb_17369                NC(=O)C1CC2NC12       4.31150    1.626490    1.437450   4.5362   64.58 -0.2273  0.0346  0.2619   886.3409  0.132362 -379.908898 -379.901737 -379.900793 -379.940766  27.416 -1531.468972 -1541.195362 -1550.085909 -1424.093397
17369    gdb_17370                NC(=O)C1CC2OC12       4.37954    1.641600    1.459150   3.1909   60.63 -0.2374  0.0252  0.2626   863.4613  0.119461 -399.791741 -399.784655 -399.783711 -399.823430  26.803 -1470.222839 -1479.107739 -1487.405290 -1369.472504
17370    gdb_17371                NC(=O)C1OC2CC12       4.19924    1.749690    1.420180   4.9989   60.56 -0.2399  0.0152  0.2551   865.3374  0.118751 -399.776494 -399.769149 -399.768205 -399.808707  27.381 -1460.655209 -1469.377584 -1477.675136 -1360.233689
17371    gdb_17372                NC(=O)N1CC2CC12       4.27108    1.746660    1.402880   3.5264   65.26 -0.2298  0.0525  0.2823   886.3552  0.131930 -379.918411 -379.911175 -379.910231 -379.949988  27.580 -1537.438466 -1547.117792 -1556.008339 -1429.880285
17372    gdb_17373        [O-]C(=O)C1[NH2+]C2CC12       4.11068    1.685950    1.552600   5.2278   60.03 -0.2490  0.0155  0.2645   844.5985  0.120352 -399.784145 -399.777467 -399.776523 -399.815286  25.480 -1465.456281 -1474.597204 -1482.894756 -1364.362071
17373    gdb_17374                 CC(C)C1CC2CC12       3.66915    1.498580    1.229860   0.2251   81.34 -0.2485  0.0847  0.3332  1084.8728  0.200431 -313.048782 -313.040310 -313.039366 -313.081403  32.926 -2052.446397 -2066.683321 -2079.131845 -1906.302689
17374    gdb_17375                 CC(C)C1CC2OC12       3.76129    1.535720    1.260140   1.6960   74.21 -0.2496  0.0780  0.3276  1034.7163  0.176116 -348.972243 -348.963972 -348.963028 -349.004815  31.448 -1868.084253 -1880.669573 -1891.932105 -1735.024734
17375    gdb_17376                 CC(C)C1OC2CC12       3.83340    1.545260    1.280120   1.5622   74.32 -0.2322  0.0798  0.3119  1029.8797  0.176202 -348.968027 -348.959773 -348.958828 -349.000540  31.520 -1865.438675 -1878.034663 -1889.296567 -1732.342133
17376    gdb_17377                 CC(O)C1CC2CC12       3.80713    1.498610    1.240990   1.5643   74.27 -0.2445  0.0724  0.3169  1040.3241  0.176812 -348.973636 -348.965352 -348.964408 -349.006178  31.796 -1868.958373 -1881.535536 -1892.798067 -1735.880029
17377    gdb_17378                 CC(O)C1CC2CN12       3.64341    1.574270    1.555420   0.1552   70.37 -0.2282  0.0708  0.2990   938.4000  0.165598 -365.010681 -365.002634 -365.001690 -365.042968  30.765 -1743.600272 -1755.436975 -1766.106510 -1616.739288
17378    gdb_17379                 CC(O)C1CC2NC12       3.85215    1.527100    1.267150   2.4382   71.10 -0.2249  0.0724  0.2973  1010.0486  0.165394 -365.013109 -365.004985 -365.004041 -365.045490  31.027 -1745.123864 -1756.912248 -1767.581784 -1618.321866
17379    gdb_17380                 CC(O)C1CC2OC12       3.92149    1.549190    1.283250   1.5649   67.27 -0.2492  0.0712  0.3204   984.7986  0.152540 -384.897511 -384.889453 -384.888509 -384.929925  30.287 -1684.856017 -1695.797264 -1705.873804 -1564.812291
17380    gdb_17381                 CC(O)C1CN2CC12       3.96523    1.478170    1.238390   1.7079   70.42 -0.2291  0.0637  0.2928  1023.4186  0.165312 -365.010549 -365.002407 -365.001463 -365.043072  30.808 -1743.517441 -1755.294530 -1765.964066 -1616.804549
17381    gdb_17382                 CC(O)C1OC2CC12       3.97356    1.543650    1.294490   1.1004   67.27 -0.2364  0.0665  0.3029   984.4525  0.152748 -384.891641 -384.883677 -384.882732 -384.923887  30.265 -1681.172540 -1692.172772 -1702.248684 -1561.023391
17382    gdb_17383               C1C2CC3(CCC3)C12       4.37646    1.658620    1.542090   0.2208   78.35 -0.2455  0.0921  0.3376   922.9812  0.178550 -311.829213 -311.822135 -311.821191 -311.860280  28.667 -1915.007493 -1928.342060 -1939.604591 -1781.259598
17383    gdb_17384               C1C2CC3(CCO3)C12       4.72425    1.688130    1.582310   1.7108   71.41 -0.2374  0.0787  0.3161   878.1110  0.154726 -347.757539 -347.750593 -347.749648 -347.789002  27.010 -1733.698180 -1745.337845 -1755.413757 -1613.313716
17384    gdb_17385               C1C2CC3(COC3)C12       4.75209    1.609680    1.507430   2.0315   70.80 -0.2422  0.0736  0.3159   895.1823  0.154756 -347.747579 -347.740627 -347.739682 -347.779074  26.838 -1727.448191 -1739.084090 -1749.160002 -1607.083807
17385    gdb_17386               C1C2CC3(COC3)N12       4.77069    1.701500    1.577370   2.6014   67.16 -0.2411  0.0652  0.3063   852.0272  0.143062 -363.787682 -363.780887 -363.779943 -363.818902  26.033 -1604.009013 -1614.854251 -1624.337794 -1489.849438
17386    gdb_17387                 C1C2N1CC21CCC1       4.60744    1.640580    1.540270   1.6890   74.48 -0.2266  0.0769  0.3035   905.9383  0.167092 -327.866109 -327.859185 -327.858241 -327.897089  27.670 -1789.555894 -1802.097916 -1812.767452 -1662.130779
17387    gdb_17388                 C1C2N1CC21CCO1       4.99564    1.666440    1.568590   2.8747   67.47 -0.2305  0.0723  0.3028   862.6768  0.143042 -363.791605 -363.784828 -363.783884 -363.822755  26.139 -1606.470731 -1617.327264 -1626.810807 -1492.267230
17388    gdb_17389                 C1C2N1CC21COC1       5.01792    1.594150    1.504680   1.0148   67.07 -0.2387  0.0610  0.2997   877.7874  0.143254 -363.783849 -363.777058 -363.776114 -363.815160  25.862 -1601.603771 -1612.451519 -1621.935062 -1487.501299
17389    gdb_17390               C1C2OC3(CCC3)C12       4.68415    1.698980    1.600250   1.5335   71.19 -0.2301  0.0784  0.3085   874.1346  0.154378 -347.751970 -347.745176 -347.744232 -347.782750  27.277 -1730.203583 -1741.938629 -1752.015168 -1609.390530
17390    gdb_17391               C1C2OC3(COC3)C12       5.07532    1.659000    1.571100   2.4323   63.79 -0.2429  0.0700  0.3129   844.7152  0.130500 -383.667466 -383.660816 -383.659872 -383.698455  25.498 -1540.843329 -1550.891004 -1559.781551 -1433.276364
17391    gdb_17392               C1CC2(C1)CC1NC21       4.45550    1.677920    1.556080   1.5486   75.12 -0.2242  0.0859  0.3102   899.5785  0.167049 -327.867405 -327.860425 -327.859481 -327.898450  27.965 -1790.369146 -1802.876028 -1813.545563 -1662.984819
17392    gdb_17393               C1CC2(C1)CC1OC21       4.51925    1.685800    1.565110   1.8183   71.04 -0.2486  0.0833  0.3318   880.1613  0.154257 -347.751232 -347.744327 -347.743383 -347.782280  27.240 -1729.740481 -1741.405873 -1751.482413 -1609.095601
17393    gdb_17394               C1CC2(CC3NC23)O1       4.82435    1.695920    1.581960   0.8365   67.81 -0.2301  0.0699  0.3000   857.6928  0.143210 -363.793280 -363.786489 -363.785545 -363.824399  26.358 -1607.521808 -1618.369556 -1627.853100 -1493.298855
17394    gdb_17395               C1CC2(CC3OC23)O1       4.88145    1.706210    1.591560   0.7997   63.78 -0.2393  0.0706  0.3099   838.0274  0.130438 -383.676059 -383.669356 -383.668412 -383.707153  25.606 -1546.235514 -1556.249930 -1565.140478 -1438.734437
17395    gdb_17396                 C1OCC11CC2NC12       4.81215    1.637000    1.525370   2.7922   67.56 -0.2337  0.0729  0.3066   869.8767  0.143348 -363.785436 -363.778622 -363.777678 -363.816751  26.097 -1602.599628 -1613.432943 -1622.916487 -1488.499666
17396    gdb_17397                 C1OCC11CC2OC12       4.87983    1.643060    1.533080   2.2010   63.56 -0.2467  0.0702  0.3169   850.9163  0.130527 -383.668322 -383.661592 -383.660648 -383.699602  25.376 -1541.380477 -1551.377951 -1560.268498 -1433.996117
17397    gdb_17398                 CC1CC11CC2CC12       4.01139    1.544990    1.494560   0.1814   79.17 -0.2357  0.0994  0.3351   969.9671  0.177354 -311.827924 -311.820274 -311.819330 -311.859500  30.338 -1914.198634 -1927.174265 -1938.436797 -1780.770141
17398    gdb_17399                 CC1CC11CC2NC12       4.07917    1.556510    1.503530   1.4994   75.95 -0.2214  0.0847  0.3060   948.7208  0.165935 -327.864864 -327.857351 -327.856407 -327.896354  29.576 -1788.774645 -1800.947065 -1811.616600 -1661.669560
17399    gdb_17400                 CC1CC11CC2OC12       4.13989    1.559920    1.505240   1.7587   71.89 -0.2460  0.0921  0.3381   930.6232  0.153188 -347.748872 -347.741456 -347.740512 -347.780332  28.825 -1728.259560 -1739.604295 -1749.680835 -1607.873213
17400    gdb_17401                 CC1CC11CN2CC12       4.18177    1.548420    1.481020   1.7298   75.39 -0.2228  0.0827  0.3055   951.6122  0.165867 -327.864670 -327.857176 -327.856232 -327.896143  29.348 -1788.652909 -1800.837251 -1811.506786 -1661.537155
17401    gdb_17402                 CC1CC11OC2CC12       4.21752    1.640770    1.549420   1.4951   72.17 -0.2236  0.0803  0.3039   912.3458  0.152994 -347.744190 -347.736761 -347.735817 -347.775597  29.009 -1725.321563 -1736.658140 -1746.734680 -1604.901958
17402    gdb_17403                 CC1NC11CC2NC12       4.31674    1.529050    1.495840   2.0075   72.48 -0.2273  0.0757  0.3030   935.8921  0.154556 -343.909081 -343.901710 -343.900765 -343.940477  28.795 -1667.917039 -1679.289385 -1689.365297 -1547.130342
17403    gdb_17404                 CC1NC11CC2OC12       4.37785    1.533920    1.498990   1.0549   68.49 -0.2408  0.0749  0.3158   917.2351  0.141769 -363.792541 -363.785265 -363.784320 -363.823909  28.047 -1607.058079 -1617.601485 -1627.084401 -1492.991376
17404    gdb_17405                 CC1NC11CN2CC12       4.43772    1.519530    1.474180   2.2922   72.04 -0.2215  0.0726  0.2941   939.3205  0.154455 -343.908929 -343.901568 -343.900624 -343.940334  28.575 -1667.821658 -1679.200279 -1689.276818 -1547.040608
17405    gdb_17406                 CC1OC11CC2CC12       4.46083    1.508560    1.485190   1.6575   71.93 -0.2482  0.0867  0.3349   943.2344  0.153248 -347.758708 -347.751299 -347.750355 -347.790135  28.833 -1734.431738 -1745.780866 -1755.857406 -1614.024684
17406    gdb_17407                 CC1OC11CC2NC12       4.52254    1.521100    1.496350   1.2840   68.55 -0.2331  0.0718  0.3048   921.1906  0.141776 -363.794681 -363.787396 -363.786452 -363.826035  28.105 -1608.400948 -1618.938707 -1628.422251 -1494.325460
17407    gdb_17408                 CC1OC11CC2OC12       4.58442    1.527270    1.499380   0.6128   64.58 -0.2524  0.0746  0.3270   902.3728  0.128972 -383.677388 -383.670195 -383.669251 -383.708722  27.357 -1547.069474 -1556.776410 -1565.666958 -1439.718999
17408    gdb_17409                 CC1OC11CN2CC12       4.66176    1.512270    1.476130   2.5749   68.28 -0.2346  0.0788  0.3134   924.3077  0.141615 -363.794034 -363.786767 -363.785822 -363.825375  27.896 -1607.994950 -1618.544004 -1628.026920 -1493.911304
17409    gdb_17410                 CN1CC11CC2NC12       4.22721    1.623970    1.572780   2.0674   72.63 -0.2225  0.0794  0.3019   903.6532  0.154337 -343.898580 -343.891308 -343.890364 -343.929788  28.514 -1661.327567 -1672.762036 -1682.838576 -1540.422898
17410    gdb_17411                 CN1CC11CC2OC12       4.28960    1.628270    1.575790   2.5207   68.58 -0.2285  0.0858  0.3142   885.6098  0.141510 -363.781906 -363.774710 -363.773766 -363.813117  27.798 -1600.384521 -1610.978128 -1620.461671 -1486.219298
17411    gdb_17412                 OC1CC11CC2CC12       4.16506    1.557610    1.509430   1.4954   71.84 -0.2310  0.0733  0.3043   919.3948  0.153899 -347.748906 -347.741590 -347.740646 -347.780161  29.016 -1728.280895 -1739.688381 -1749.764921 -1607.765909
17412    gdb_17413                 OC1CC11CC2CN12       4.13547    1.651510    1.607550   1.1059   68.39 -0.2301  0.0723  0.3024   871.4391  0.142112 -363.788698 -363.781505 -363.780561 -363.819820  28.216 -1604.646562 -1615.242051 -1624.725595 -1490.425491
17413    gdb_17414                 OC1CC11CC2NC12       4.21495    1.586180    1.530800   2.3146   68.93 -0.2220  0.0765  0.2985   895.1891  0.142369 -363.785210 -363.778010 -363.777066 -363.816399  28.308 -1602.457811 -1613.048908 -1622.532451 -1488.278783
17414    gdb_17415                 OC1CC11CC2OC12       4.26933    1.593860    1.535250   2.7398   64.86 -0.2462  0.0717  0.3180   876.1046  0.129589 -383.669186 -383.662072 -383.661128 -383.700369  27.563 -1541.922645 -1551.679155 -1560.569702 -1434.477416
17415    gdb_17416                 OC1CC11CN2CC12       4.29507    1.587530    1.514150   2.5652   68.38 -0.2238  0.0727  0.2965   895.2591  0.142330 -363.785597 -363.778426 -363.777482 -363.816770  28.066 -1602.700657 -1613.309951 -1622.793495 -1488.511589
17416    gdb_17417                 OC1CC11OC2CC12       4.28554    1.716000    1.602980   2.7909   64.65 -0.2371  0.0613  0.2984   847.6713  0.129547 -383.664529 -383.657508 -383.656564 -383.695494  27.606 -1539.000335 -1548.815204 -1557.705751 -1431.418310
17417    gdb_17418              CC12CC3C(C13)C2=O       2.99077    2.629820    1.810320   3.3394   68.09 -0.2319  0.0114  0.2432   772.2076  0.130557 -346.581078 -346.574276 -346.573332 -346.611757  26.568 -1623.309935 -1633.262855 -1642.153402 -1515.804465
17418    gdb_17419              CC12CC3C(N13)C2=O       3.03440    2.678010    1.850600   2.8063   64.85 -0.2448 -0.0116  0.2332   749.1698  0.119039 -362.629092 -362.622410 -362.621466 -362.659709  25.601 -1504.834980 -1513.974022 -1522.271573 -1403.667980
17419    gdb_17420                CC12CC3C1N3C2=O       2.96379    2.749610    1.855540   4.2372   64.00 -0.2441  0.0045  0.2486   748.0975  0.118883 -362.626290 -362.619620 -362.618675 -362.656884  25.669 -1503.076700 -1512.223271 -1520.520195 -1401.895267
17420    gdb_17421              CC12CN3C(C13)C2=O       3.05491    2.660250    1.818040   2.4120   64.39 -0.2328 -0.0068  0.2261   752.5419  0.118797 -362.614712 -362.608035 -362.607091 -362.645325  25.654 -1495.811401 -1504.953580 -1513.251131 -1394.641890
17421    gdb_17422              CC12OC3C(C13)C2=O       3.02045    2.780880    1.847070   3.2945   60.74 -0.2276 -0.0021  0.2255   731.5310  0.105991 -382.492194 -382.485609 -382.484665 -382.522722  25.324 -1431.201192 -1439.512549 -1447.217104 -1336.715907
17422    gdb_17423              OC12CC3C(C13)C2=O       3.20776    2.659300    1.843600   2.7413   60.93 -0.2434  0.0041  0.2474   722.1482  0.107359 -382.507699 -382.501423 -382.500478 -382.537782  25.010 -1440.930719 -1449.435976 -1457.139904 -1346.166192
17423    gdb_17424                OC12CC3C1N3C2=N       3.12688    2.758930    1.877170   1.6805   62.16 -0.2579  0.0151  0.2730   717.5167  0.107915 -378.654738 -378.648431 -378.647486 -378.684844  25.036 -1372.323905 -1380.809082 -1388.513010 -1277.213621
17424    gdb_17425                OC12CC3C1N3C2=O       3.12342    2.792200    1.880740   2.9641   56.98 -0.2525 -0.0030  0.2495   700.8529  0.095510 -398.551631 -398.545399 -398.544455 -398.581763  24.243 -1319.894273 -1327.537960 -1334.649520 -1231.537868
17425    gdb_17426              OC12CN3C(C13)C2=O       3.27133    2.684610    1.856620   1.2406   57.51 -0.2427 -0.0147  0.2280   702.5719  0.095601 -398.541150 -398.535008 -398.534064 -398.571165  24.047 -1313.317351 -1321.017514 -1328.129074 -1224.887528
17426    gdb_17427               CC12CC3C(C13)C2O       2.62538    2.616490    1.865820   1.5935   70.50 -0.2480  0.0788  0.3269   805.5092  0.154104 -347.759521 -347.752329 -347.751385 -347.790320  28.896 -1734.941903 -1746.427200 -1756.503740 -1614.140773
17427    gdb_17428               CC12CC3C(C1O)N23       2.73561    2.588600    1.896480   1.6569   66.73 -0.2497  0.0637  0.3134   783.7258  0.142596 -363.809773 -363.802662 -363.801718 -363.840583  27.966 -1617.871314 -1628.518259 -1638.001803 -1503.454461
17428    gdb_17429               CC12CN3C(C13)C2O       2.69014    2.648710    1.862830   1.1320   66.67 -0.2385  0.0680  0.3064   786.2196  0.142359 -363.796259 -363.789159 -363.788215 -363.827046  28.016 -1609.391158 -1620.045005 -1629.528549 -1494.959871
17429    gdb_17430               CC12OC3C(C13)C2O       2.78008    2.742300    1.964550   2.0806   63.00 -0.2369  0.0794  0.3162   750.8297  0.130292 -383.680570 -383.673832 -383.672888 -383.711015  26.995 -1549.066207 -1559.058661 -1567.949208 -1441.157877
17430    gdb_17431               CC1C2C3CC1(C)C23       2.60117    2.528910    1.825150   0.2712   77.96 -0.2410  0.0902  0.3312   854.2762  0.177352 -311.829224 -311.821719 -311.820775 -311.860312  30.234 -1915.014396 -1928.081016 -1939.343547 -1781.279678
17431    gdb_17432               CC1C2C3CC1(C)N23       2.70764    2.511260    1.856840   1.7116   74.06 -0.2376  0.0811  0.3187   831.8127  0.166017 -327.881976 -327.874565 -327.873621 -327.913070  29.234 -1799.512579 -1811.749005 -1822.418540 -1672.159000
17432    gdb_17433               CC1C2C3CC1(O)C23       2.68861    2.535070    1.860370   1.0865   70.48 -0.2356  0.0718  0.3073   808.9762  0.153525 -347.754157 -347.746769 -347.745825 -347.785300  29.218 -1731.575945 -1742.938250 -1753.014790 -1610.990678
17433    gdb_17434                 CC1C2C3N2CC13C       2.64884    2.572780    1.821030   1.9533   74.04 -0.2309  0.0806  0.3116   835.0913  0.165715 -327.867142 -327.859731 -327.858787 -327.898234  29.323 -1790.204111 -1802.440536 -1813.110072 -1662.849277
17434    gdb_17435                 CC1C2C3N2CC13O       2.73663    2.584600    1.858260   2.3406   66.69 -0.2276  0.0605  0.2881   789.1946  0.141547 -363.791494 -363.783960 -363.783016 -363.823989  28.395 -1606.401077 -1616.782586 -1626.266130 -1493.041576
17435    gdb_17436               CC1C2C3OC1(C)C23       2.73551    2.635650    1.897750   1.5739   70.48 -0.2265  0.0842  0.3107   803.6361  0.153034 -347.748816 -347.741535 -347.740591 -347.779737  28.890 -1728.224419 -1739.653868 -1749.730408 -1607.499845
17436    gdb_17437               CC1N2C3CC1(C)C23       2.68243    2.549400    1.862320   1.7925   74.11 -0.2296  0.0836  0.3132   829.3136  0.165730 -327.869677 -327.862286 -327.861342 -327.900728  29.328 -1791.794846 -1804.043822 -1814.713357 -1664.414284
17437    gdb_17438               CC1N2C3CC1(O)C23       2.69659    2.648970    1.903350   2.2913   66.94 -0.2328  0.0658  0.2985   781.5959  0.142266 -363.795869 -363.788836 -363.787891 -363.826568  28.054 -1609.146429 -1619.842320 -1629.325236 -1494.659922
17438    gdb_17439               OC1C2C3CC1(O)C23       2.72560    2.661400    1.916010   1.5738   63.50 -0.2446  0.0717  0.3163   756.3536  0.130733 -383.685171 -383.678392 -383.677448 -383.715527  27.519 -1551.953376 -1561.920102 -1570.810649 -1443.989198
17439    gdb_17440                 OC1C2C3N2CC13O       2.77274    2.681830    1.905110   1.6788   59.52 -0.2412  0.0609  0.3021   739.5166  0.118911 -399.720714 -399.714011 -399.713067 -399.751097  26.683 -1425.652757 -1434.777993 -1443.075545 -1324.082896
17440    gdb_17441               CC12CC1C1C(O)C21       3.86476    1.744010    1.652820   1.4202   71.50 -0.2008  0.0751  0.2759   877.4594  0.153227 -347.725352 -347.717856 -347.716912 -347.756486  29.886 -1713.500548 -1724.795083 -1734.871622 -1592.909634
17441    gdb_17442               CC12CN1C1C(O)C21       4.05368    1.774650    1.674860   1.2259   68.02 -0.2181  0.0627  0.2808   850.6129  0.141554 -363.765834 -363.758512 -363.757568 -363.796830  28.970 -1590.299196 -1600.813737 -1610.297281 -1475.999059
17442    gdb_17443               CC12NC1C1C(O)C21       3.93149    1.810870    1.724100   3.7107   67.68 -0.2116  0.0674  0.2790   839.1147  0.142309 -363.775064 -363.768117 -363.767173 -363.805695  28.203 -1596.091104 -1606.840961 -1616.324505 -1481.561927
17443    gdb_17444               CC12OC1C1C(O)C21       3.96649    1.836440    1.760660   3.2047   63.65 -0.2334  0.0523  0.2858   818.0021  0.129479 -383.660333 -383.653402 -383.652458 -383.690975  27.784 -1536.367308 -1546.238652 -1555.129199 -1428.582597
17444    gdb_17445               CC1C2C1C1(C)CN21       4.69851    1.550480    1.393310   1.6224   75.38 -0.2134  0.0769  0.2903   975.9739  0.164815 -327.846935 -327.839217 -327.838273 -327.878271  30.467 -1777.524037 -1789.567817 -1800.237352 -1650.322315
17445    gdb_17446               CC1C2C3CC3(C)C12       3.28272    2.051500    1.615130   0.1491   78.74 -0.2522  0.0959  0.3481   895.5333  0.177503 -311.831876 -311.824209 -311.823265 -311.863158  30.606 -1916.678550 -1929.643513 -1940.906045 -1783.065568
17446    gdb_17447               CC1C2C3CC3(C)N12       3.31675    2.188300    1.688150   1.6089   75.13 -0.2213  0.0890  0.3102   853.7295  0.165531 -327.868929 -327.861374 -327.860430 -327.900082  29.938 -1791.325469 -1803.471534 -1814.141069 -1664.008913
17447    gdb_17448               CC1C2C3CC3(O)C12       3.40830    2.095100    1.659920   1.2612   71.49 -0.2459  0.0781  0.3239   845.0603  0.153763 -347.755364 -347.747894 -347.746950 -347.786535  29.509 -1732.333348 -1743.644198 -1753.720738 -1611.765652
17448    gdb_17449               CC1C2C3NC3(C)C12       3.34015    2.055460    1.625150   1.6446   74.60 -0.2475  0.0940  0.3414   874.5583  0.166202 -327.874470 -327.866940 -327.865996 -327.905687  29.768 -1794.802497 -1806.964249 -1817.633784 -1667.526101
17449    gdb_17450               CC1C2C3OC3(C)C12       3.41574    2.043150    1.626690   2.0159   70.71 -0.2402  0.0845  0.3247   860.5724  0.153080 -347.754309 -347.746809 -347.745865 -347.785555  29.306 -1731.671326 -1742.963351 -1753.039890 -1611.150693
17450    gdb_17451                 CC1C2N1C1CC21C       4.65100    1.541740    1.388930   1.4881   75.67 -0.2139  0.0747  0.2886   981.7889  0.164766 -327.847861 -327.840113 -327.839169 -327.879246  30.490 -1778.105110 -1790.130065 -1800.799600 -1650.934136
17451    gdb_17452                 CC1C2N1C1CC21O       4.81962    1.547710    1.403020   2.5409   68.23 -0.2182  0.0697  0.2879   932.7683  0.141144 -363.768531 -363.761120 -363.760175 -363.799565  29.311 -1591.991588 -1602.450281 -1611.933197 -1477.715297
17452    gdb_17453               CN1C2C3CC3(C)C12       3.38091    2.125640    1.666080   1.3386   75.04 -0.2317  0.0867  0.3184   858.8835  0.165647 -327.863457 -327.855942 -327.854998 -327.894615  29.679 -1787.891740 -1800.062905 -1810.732440 -1660.578322
17453    gdb_17454               CN1C2C3CC3(O)C12       3.51299    2.164170    1.709960   1.7717   67.82 -0.2308  0.0689  0.2996   809.9354  0.141899 -363.786132 -363.778810 -363.777866 -363.817177  28.599 -1603.036374 -1613.550915 -1623.034458 -1488.766985
17454    gdb_17455               CN1C2C3NC3(C)C12       3.45034    2.119760    1.671440   0.5237   70.88 -0.2249  0.0761  0.3010   839.8691  0.154289 -343.904086 -343.896685 -343.895741 -343.935209  28.894 -1664.782632 -1676.136152 -1686.212692 -1543.824625
17455    gdb_17456               CN1C2C3OC3(C)C12       3.53142    2.105790    1.673290   1.7877   67.07 -0.2255  0.0669  0.2925   826.1509  0.141067 -363.782606 -363.775221 -363.774277 -363.813770  28.479 -1600.823777 -1611.298785 -1620.782328 -1486.629062
17456    gdb_17457               OC1C2C3CC3(O)C12       3.44789    2.225920    1.728660   2.5677   63.69 -0.2384  0.0585  0.2969   783.1567  0.130150 -383.679043 -383.671838 -383.670894 -383.710035  28.255 -1548.108001 -1557.807408 -1566.697955 -1440.542918
17457    gdb_17458                 CC12CC1C1CC1C2       4.04448    1.879300    1.608040   0.3029   77.29 -0.2365  0.0843  0.3208   888.1366  0.179008 -311.856191 -311.849129 -311.848185 -311.886817  29.265 -1931.936431 -1945.281038 -1956.543569 -1797.911804
17458    gdb_17459                 CC12CC1C1CC1O2       4.17932    1.997640    1.700690   1.2899   70.42 -0.2291  0.0812  0.3103   830.1491  0.154376 -347.775837 -347.768970 -347.768026 -347.806328  28.056 -1745.180340 -1756.869578 -1766.946117 -1624.185937
17459    gdb_17460                 CC12CC1C1CN1C2       4.13273    1.921050    1.647200   1.4873   73.84 -0.2174  0.0804  0.2977   858.7996  0.167301 -327.892925 -327.885980 -327.885035 -327.923501  28.341 -1806.383175 -1818.912020 -1829.580928 -1678.704547
17460    gdb_17461                 CC12CC1C1OC1C2       4.14262    1.960480    1.661130   1.8787   70.17 -0.2494  0.0815  0.3309   835.2725  0.154949 -347.786958 -347.780194 -347.779250 -347.817368  27.558 -1752.158868 -1763.912739 -1773.989278 -1631.113637
17461    gdb_17462                 CC12CC1N1CC1C2       4.15809    1.928610    1.647900   1.4999   73.86 -0.2248  0.0848  0.3096   857.7589  0.167203 -327.891693 -327.884759 -327.883815 -327.922232  28.385 -1805.610084 -1818.145832 -1828.815367 -1677.908238
17462    gdb_17463                 CC12CC3CC3C1O2       4.33549    1.933290    1.653620   1.8420   70.21 -0.2508  0.0834  0.3341   841.4771  0.154836 -347.791010 -347.784176 -347.783232 -347.821490  27.752 -1754.701534 -1766.411480 -1776.488019 -1633.700229
17463    gdb_17464                 CC12CC3NC3C1N2       4.27179    1.954520    1.660060   2.9788   70.31 -0.2270  0.0706  0.2976   833.7340  0.156533 -343.948448 -343.941747 -343.940802 -343.978799  27.382 -1692.620186 -1704.412963 -1714.488875 -1571.177742
17464    gdb_17465                 CC12CC3NC3C1O2       4.40547    1.952000    1.659600   3.1279   67.02 -0.2369  0.0708  0.3078   822.0420  0.143189 -363.825994 -363.819274 -363.818330 -363.856420  26.989 -1628.050138 -1638.942439 -1648.425982 -1513.392321
17465    gdb_17466                 CC12CC3OC3C1N2       4.30410    1.979860    1.677170   2.5040   66.32 -0.2357  0.0665  0.3022   812.6329  0.143715 -363.832216 -363.825601 -363.824657 -363.862535  26.645 -1631.954499 -1642.912688 -1652.396232 -1517.229538
17466    gdb_17467                 CC12CC3OC3C1O2       4.43836    1.982480    1.679180   3.3067   63.01 -0.2593  0.0595  0.3188   799.8612  0.130398 -383.709925 -383.703305 -383.702361 -383.740310  26.202 -1567.486734 -1577.553233 -1586.443781 -1459.540753
17467    gdb_17468                 CC12CN3CC3C1N2       4.29481    1.933560    1.658120   0.2428   70.29 -0.2159  0.0652  0.2811   837.2537  0.155801 -343.937034 -343.930226 -343.929282 -343.967500  27.562 -1685.457799 -1697.183432 -1707.259971 -1564.087518
17468    gdb_17469                 CC12CN3CC3C1O2       4.44592    1.971120    1.692300   1.3237   66.88 -0.2234  0.0680  0.2914   813.2162  0.143105 -363.826137 -363.819437 -363.818493 -363.856543  26.799 -1628.139871 -1639.044723 -1648.528266 -1513.469504
17469    gdb_17470                 OC12CC1C1CC1C2       4.12996    1.911230    1.632710   1.0957   69.97 -0.2410  0.0786  0.3196   838.3757  0.155311 -347.779702 -347.772927 -347.771983 -347.810045  28.170 -1747.605662 -1759.352631 -1769.429170 -1626.518388
17470    gdb_17471                 OC12CC1C1CN1C2       4.22626    1.953890    1.672390   2.2485   66.59 -0.2225  0.0692  0.2917   809.5858  0.143585 -363.815676 -363.809023 -363.808079 -363.845954  27.244 -1621.575500 -1632.509844 -1641.993388 -1506.824812
17471    gdb_17472                 OC12CC1C1NC1C2       4.19820    1.963990    1.666500   0.8945   66.79 -0.2329  0.0740  0.3069   808.4730  0.143968 -363.824970 -363.818381 -363.817437 -363.855159  27.276 -1627.407568 -1638.382073 -1647.865617 -1512.601032
17472    gdb_17473                 OC12CC1C1OC1C2       4.23019    1.994230    1.687720   1.1059   62.91 -0.2544  0.0688  0.3233   786.0617  0.131187 -383.710213 -383.703720 -383.702776 -383.740362  26.494 -1567.667457 -1577.813650 -1586.704197 -1459.573384
17473    gdb_17474                 OC12CC1N1CC1C2       4.24732    1.963600    1.673980   2.5856   66.61 -0.2272  0.0721  0.2994   808.1742  0.143527 -363.814520 -363.807884 -363.806940 -363.844765  27.264 -1620.850099 -1631.795111 -1641.278655 -1506.078703
17474    gdb_17475              CC12CC3C(C=C1)C23       3.47658    2.464240    1.949810   0.3969   75.22 -0.2179  0.0210  0.2389   770.7243  0.155369 -310.644941 -310.638531 -310.637587 -310.674817  27.070 -1799.717775 -1811.694412 -1821.770951 -1678.593478
17475    gdb_17476              CC12CC3C(C=C1)N23       3.51688    2.557550    2.015780   1.5816   71.33 -0.2118  0.0059  0.2177   742.5668  0.143756 -326.691805 -326.685488 -326.684544 -326.721645  26.205 -1680.521185 -1691.667000 -1701.150544 -1565.751672
17476    gdb_17477              CC12CN3C(C=C1)C23       3.57708    2.496700    1.961130   1.6296   71.61 -0.2249  0.0047  0.2295   750.0670  0.143624 -326.682105 -326.675774 -326.674830 -326.711966  26.270 -1674.434348 -1685.571378 -1695.054921 -1559.678012
17477    gdb_17478              CC12OC3C(C=C1)C23       3.68458    2.553720    2.022270   1.4305   68.08 -0.2235  0.0053  0.2288   724.1462  0.130784 -346.564568 -346.558321 -346.557377 -346.594341  25.953 -1612.949761 -1623.250949 -1632.141496 -1504.875769
17478    gdb_17479              OC12CC3C(C=C1)C23       3.51700    2.535610    1.994570   1.1234   67.77 -0.2253  0.0157  0.2411   723.4339  0.131492 -346.569037 -346.562779 -346.561835 -346.598876  26.059 -1615.754099 -1626.048384 -1634.938931 -1507.721522
17479    gdb_17480              OC12CN3C(C=C1)C23       3.64118    2.568370    1.993630   2.3126   64.42 -0.2286 -0.0051  0.2236   703.2692  0.120109 -362.607153 -362.601178 -362.600234 -362.636669  24.997 -1491.068061 -1500.650750 -1508.948302 -1389.210172
17480    gdb_17481               CC12CC3C(CC1)C23       3.27754    2.351060    1.857030   0.2038   77.21 -0.2482  0.0905  0.3388   821.8255  0.179398 -311.860725 -311.853925 -311.852981 -311.891036  28.432 -1934.781557 -1948.290571 -1959.553102 -1800.559264
17481    gdb_17482               CC12CC3C(CO1)C23       3.37705    2.481480    1.943050   1.4572   70.26 -0.2344  0.0945  0.3289   770.9736  0.155333 -347.783956 -347.777415 -347.776471 -347.814083  26.938 -1750.275086 -1762.168891 -1772.245431 -1629.052270
17482    gdb_17483               CC12CC3C(OC1)C23       3.41548    2.417940    1.917720   1.6756   69.94 -0.2247  0.0893  0.3140   774.5805  0.155395 -347.777753 -347.771222 -347.770277 -347.807887  26.843 -1746.382647 -1758.282728 -1768.358640 -1625.164224
17483    gdb_17484                 CC12CC3C1N3CC2       3.41274    2.366430    1.899760   1.5208   73.59 -0.2322  0.0867  0.3190   795.4625  0.167680 -327.899032 -327.892381 -327.891436 -327.929244  27.496 -1810.215373 -1822.928705 -1833.597613 -1682.308331
17484    gdb_17485               CC12CCC3C(O1)C23       3.48045    2.432510    1.927960   1.6044   69.84 -0.2208  0.0893  0.3102   773.7086  0.155100 -347.781937 -347.775335 -347.774391 -347.812144  27.106 -1749.008145 -1760.863673 -1770.940212 -1627.835530
17485    gdb_17486               CC12CN3C(CC1)C23       3.37597    2.382610    1.870950   1.8363   73.41 -0.2205  0.0823  0.3027   799.7861  0.167821 -327.897904 -327.891245 -327.890301 -327.928115  27.530 -1809.507543 -1822.215855 -1832.885391 -1681.599873
17486    gdb_17487               CC12CN3C(CO1)C23       3.48167    2.509000    1.955830   0.7078   66.46 -0.2307  0.0875  0.3182   749.8138  0.143533 -363.819291 -363.812852 -363.811907 -363.849362  26.131 -1623.843945 -1634.912576 -1644.395492 -1508.963362
17487    gdb_17488               CC12COC3C(O1)C23       3.61790    2.497030    1.984740   2.2362   62.75 -0.2153  0.0778  0.2931   729.0547  0.130908 -383.693962 -383.687627 -383.686683 -383.723994  25.533 -1557.469808 -1567.715147 -1576.605695 -1449.302317
17488    gdb_17489               OC12CC3C(CC1)C23       3.31260    2.415160    1.895070   1.1482   69.83 -0.2421  0.0756  0.3177   774.4406  0.155684 -347.785750 -347.779167 -347.778222 -347.815902  27.368 -1751.400837 -1763.268287 -1773.344199 -1630.193708
17489    gdb_17490               OC12CC3C(OC1)C23       3.45387    2.484340    1.958120   1.1562   62.71 -0.2307  0.0645  0.2952   727.6721  0.131672 -383.700647 -383.694352 -383.693407 -383.730592  25.749 -1561.664706 -1571.935145 -1580.825065 -1453.442621
17490    gdb_17491                 OC12CC3C1N3CC2       3.44780    2.432790    1.940810   2.1536   66.25 -0.2339  0.0693  0.3032   747.9933  0.143993 -363.822919 -363.816500 -363.815556 -363.852948  26.404 -1626.120548 -1637.201729 -1646.685272 -1511.213609
17491    gdb_17492               OC12CN3C(CC1)C23       3.40962    2.448990    1.910840   2.4931   66.15 -0.2196  0.0665  0.2862   752.2823  0.144016 -363.822086 -363.815619 -363.814675 -363.852168  26.501 -1625.597833 -1636.648894 -1646.132437 -1510.724152
17492    gdb_17493                 CC12CC1C1CC21C       2.89343    2.373020    1.609880   0.4368   78.25 -0.1994  0.0911  0.2905   886.6020  0.176479 -311.808108 -311.800256 -311.799311 -311.839481  31.509 -1901.763916 -1914.612790 -1925.874694 -1768.208038
17493    gdb_17494                 CC12CC1C1CC21O       2.95785    2.421120    1.644060   1.0685   71.11 -0.2043  0.0756  0.2799   839.3199  0.152656 -347.731338 -347.723740 -347.722795 -347.762459  30.446 -1717.256817 -1728.487346 -1738.563258 -1596.657745
17494    gdb_17495                 CC12CC1C1NC21C       2.95240    2.391000    1.628960   1.7921   75.02 -0.1985  0.0830  0.2815   864.6905  0.164889 -327.851065 -327.843352 -327.842407 -327.882319  30.760 -1780.115649 -1792.162566 -1802.831474 -1652.862471
17495    gdb_17496                 CC12CC1C1OC21C       2.99010    2.403010    1.640720   1.9621   71.02 -0.2209  0.0718  0.2927   847.4199  0.152115 -347.738775 -347.731115 -347.730171 -347.770039  30.118 -1721.923602 -1733.115225 -1743.191764 -1601.414263
17496    gdb_17497                 CC12CC1N1CC21C       2.96940    2.433450    1.638480   1.6473   74.63 -0.2117  0.0787  0.2904   859.5748  0.164702 -327.849130 -327.841388 -327.840444 -327.880454  30.703 -1778.901419 -1790.930139 -1801.599674 -1651.692167
17497    gdb_17498                 CC12CN1C1CC21O       3.03361    2.486480    1.673850   2.5652   67.62 -0.2158  0.0692  0.2850   812.2790  0.140947 -363.771616 -363.764156 -363.763212 -363.802658  29.581 -1593.927453 -1604.355398 -1613.838941 -1479.656182
17498    gdb_17499                 CC12NC1C1CC21O       3.01825    2.434380    1.660930   1.1485   67.84 -0.2037  0.0735  0.2772   818.3022  0.141248 -363.773619 -363.766199 -363.765255 -363.804584  29.610 -1595.184354 -1605.637399 -1615.120942 -1480.864764
17499    gdb_17500                 CC12NC1C1NC21C       3.02385    2.388170    1.632540   3.0506   71.88 -0.1936  0.0760  0.2696   847.7624  0.153027 -343.882774 -343.875146 -343.874202 -343.913997  30.118 -1651.409160 -1662.620236 -1672.696776 -1530.513904
17500    gdb_17501                 CC12NC1C1OC21C       3.06942    2.396540    1.641920   3.4458   67.85 -0.2135  0.0644  0.2779   831.2140  0.140298 -363.770328 -363.762758 -363.761814 -363.801565  29.445 -1593.119222 -1603.478140 -1612.961684 -1478.970315
17501    gdb_17502                 CC12OC1C1CC21O       3.06335    2.438140    1.670290   1.1105   63.80 -0.2267  0.0639  0.2905   801.9208  0.128448 -383.660301 -383.652932 -383.651988 -383.691287  28.976 -1536.347227 -1545.943723 -1554.834270 -1428.778380
17502    gdb_17503                 CC12OC1C1OC21C       3.12130    2.402400    1.648760   3.3992   63.92 -0.2433  0.0513  0.2946   815.3243  0.127557 -383.656387 -383.648872 -383.647928 -383.687655  28.764 -1533.891157 -1543.396036 -1552.286584 -1426.499267
17503    gdb_17504                 OC12CC1C1CC21O       3.00820    2.492500    1.680870   1.1345   63.68 -0.2008  0.0618  0.2627   790.7178  0.129399 -383.654305 -383.647163 -383.646219 -383.684953  28.968 -1532.584683 -1542.323623 -1551.214171 -1424.803738
17504    gdb_17505              C#CC12CC3C(C1)C23       4.81514    1.767520    1.610340   0.7528   75.08 -0.2448  0.0384  0.2832   832.0238  0.131037 -309.384320 -309.377830 -309.376886 -309.414554  26.614 -1636.518372 -1646.667702 -1655.558250 -1528.989684
17505    gdb_17506              C#CC12CC3C(C1)N23       4.87363    1.823970    1.652070   1.7727   71.47 -0.2470  0.0164  0.2634   803.7104  0.119536 -325.432776 -325.426394 -325.425450 -325.462966  25.635 -1518.320776 -1527.648698 -1535.946249 -1417.141853
17506    gdb_17507              C#CC12CC3C(O1)C23       5.07360    1.823460    1.665580   1.8518   67.52 -0.2378  0.0147  0.2524   786.8268  0.106496 -345.294742 -345.288476 -345.287532 -345.324848  25.233 -1443.974138 -1452.486297 -1460.190853 -1349.480067
17507    gdb_17508                C#CC12CC3C1N3C2       5.03550    1.762380    1.610590   1.3148   71.27 -0.2370  0.0276  0.2646   814.2327  0.119342 -325.422089 -325.415717 -325.414773 -325.452285  25.677 -1511.614588 -1520.948784 -1529.246336 -1410.439429
17508    gdb_17509              N#CC12CC3C(C1)C23       4.80392    1.787590    1.625570   4.2858   69.25 -0.2724  0.0169  0.2893   805.9271  0.120911 -325.491721 -325.485610 -325.484666 -325.521772  24.429 -1555.309294 -1564.807271 -1573.104822 -1454.043147
17509    gdb_17510              N#CC12CC3C(C1)N23       4.86626    1.845000    1.667150   4.6858   65.60 -0.2694 -0.0061  0.2634   778.3852  0.109300 -341.537530 -341.531514 -341.530570 -341.567533  23.527 -1435.450683 -1444.119092 -1451.823648 -1340.531789
17510    gdb_17511              N#CC12CC3C(N1)C23       4.95006    1.816870    1.652400   4.6794   65.55 -0.2497  0.0048  0.2545   782.2747  0.109286 -341.525749 -341.519769 -341.518824 -341.555717  23.713 -1428.057999 -1436.748999 -1444.452927 -1333.117143
17511    gdb_17512              N#CC12CC3C(O1)C23       5.06899    1.843040    1.681230   4.6351   61.80 -0.2603 -0.0089  0.2514   761.7208  0.096157 -361.398232 -361.392314 -361.391369 -361.428170  23.186 -1360.310873 -1368.152225 -1375.263157 -1272.088755
17512    gdb_17513                N#CC12CC3C1N3C2       5.02321    1.781630    1.625360   2.9561   65.61 -0.2624  0.0051  0.2674   788.3729  0.109146 -341.528093 -341.522091 -341.521147 -341.558108  23.536 -1429.528880 -1438.206075 -1445.910630 -1334.617517
17513    gdb_17514              O=CC12CC3C(C1)C23       4.62198    1.791540    1.597990   2.8632   68.81 -0.2488 -0.0293  0.2195   823.6488  0.131104 -346.559853 -346.553345 -346.552401 -346.590676  25.340 -1609.991056 -1620.128464 -1629.019012 -1502.575948
17514    gdb_17515              O=CC12CC3C(C1)N23       4.72472    1.832490    1.636040   2.7984   64.79 -0.2560 -0.0408  0.2151   797.0311  0.119507 -362.608373 -362.601927 -362.600983 -362.639245  24.464 -1491.833622 -1501.120755 -1509.418306 -1390.826635
17515    gdb_17516              O=CC12CC3C(O1)C23       4.65459    1.873920    1.678880   2.4930   61.10 -0.2461 -0.0450  0.2010   774.5189  0.106263 -382.471770 -382.465337 -382.464393 -382.502919  24.199 -1418.384948 -1426.791686 -1434.496242 -1324.289346
17516    gdb_17517                O=CC12CC3C1N3C2       4.81823    1.784310    1.600890   2.6219   65.14 -0.2464 -0.0377  0.2087   805.8826  0.119404 -362.596312 -362.589911 -362.588967 -362.627092  24.444 -1484.265235 -1493.580607 -1501.878158 -1383.200518
17517    gdb_17518               CCC12CC3C(C1)C23       4.36491    1.657240    1.541780   0.3120   77.79 -0.2415  0.0819  0.3234   928.4846  0.178140 -311.825934 -311.818645 -311.817701 -311.857280  29.233 -1912.949891 -1926.152053 -1937.414585 -1779.377071
17518    gdb_17519               CCC12CC3C(C1)N23       4.43860    1.698890    1.569150   1.6452   74.01 -0.2384  0.0732  0.3115   901.7231  0.166694 -327.878552 -327.871343 -327.870399 -327.909941  28.289 -1797.363989 -1809.727171 -1820.396706 -1670.195525
17519    gdb_17520               CCC12CC3C(O1)C23       4.55126    1.734650    1.619930   1.5391   70.46 -0.2263  0.0763  0.3026   873.4773  0.153835 -347.743569 -347.736491 -347.735546 -347.774717  27.932 -1724.931880 -1736.488713 -1746.564625 -1604.349750
17520    gdb_17521                 CCC12CC3C1N3C2       4.52129    1.652390    1.544640   1.9693   73.82 -0.2310  0.0716  0.3026   910.4231  0.166525 -327.864058 -327.856879 -327.855935 -327.895331  28.321 -1788.268873 -1800.650881 -1811.320416 -1661.027618
17521    gdb_17522               COC12CC3C(C1)C23       4.50774    1.787160    1.643530   0.8116   70.85 -0.2322  0.0860  0.3182   855.8078  0.154249 -347.741619 -347.734597 -347.733653 -347.772694  27.672 -1723.708237 -1735.300211 -1745.376750 -1603.080300
17522    gdb_17523                 COC12CC3C1N3C2       4.66822    1.781960    1.646350   1.9868   67.07 -0.2250  0.0733  0.2984   838.1089  0.142526 -363.778917 -363.771962 -363.771018 -363.810113  26.776 -1598.508896 -1609.253733 -1618.737277 -1484.334261
17523    gdb_17524               OCC12CC3C(C1)C23       4.48274    1.683140    1.564280   1.5407   71.01 -0.2421  0.0676  0.3097   875.6924  0.154700 -347.745262 -347.738171 -347.737227 -347.776485  27.938 -1725.994252 -1737.542928 -1747.619468 -1605.459186
17524    gdb_17525               OCC12CC3C(C1)N23       4.55346    1.726810    1.594190   0.9600   67.11 -0.2412  0.0564  0.2976   848.6879  0.143258 -363.796997 -363.789976 -363.789032 -363.828320  26.993 -1609.854259 -1620.557680 -1630.041224 -1495.759318
17525    gdb_17526               OCC12CC3C(O1)C23       4.66042    1.768850    1.647860   2.2304   63.15 -0.2351  0.0620  0.2971   818.7967  0.130731 -383.663924 -383.657202 -383.656258 -383.694847  26.352 -1538.620693 -1548.623186 -1557.513734 -1431.012312
17526    gdb_17527                 OCC12CC3C1N3C2       4.33218    1.779360    1.587050   3.1567   67.26 -0.2316  0.0684  0.3000   847.2467  0.143063 -363.784335 -363.777384 -363.776440 -363.815412  27.028 -1601.908740 -1612.656087 -1622.139630 -1487.659432
17527    gdb_17528               CC1C2CC3(CC3)C12       3.63644    1.775560    1.548060   0.2270   79.02 -0.2383  0.0963  0.3346   928.0795  0.177577 -311.826188 -311.818615 -311.817670 -311.857563  30.315 -1913.109279 -1926.133228 -1937.395132 -1779.554656
17528    gdb_17529               CC1C2CC3(CO3)C12       3.72095    1.838640    1.596290   1.8716   71.81 -0.2572  0.0804  0.3376   878.5673  0.153765 -347.753644 -347.746361 -347.745417 -347.784857  28.573 -1731.254033 -1742.682227 -1752.758766 -1610.712692
17529    gdb_17530                 CC1C2N1CC21CC1       4.96650    1.428720    1.301990   1.4729   76.45 -0.2227  0.0804  0.3031  1017.6413  0.165663 -327.868184 -327.860640 -327.859695 -327.899620  29.604 -1790.857975 -1803.010942 -1813.679850 -1663.719004
17530    gdb_17531                 CC1C2N1CC21CN1       5.10153    1.432780    1.303630   2.2798   72.87 -0.2217  0.0710  0.2928   994.7145  0.154459 -343.909325 -343.901952 -343.901008 -343.940645  28.677 -1668.070152 -1679.441242 -1689.517782 -1547.235764
17531    gdb_17532                 CC1C2N1CC21CO1       5.26257    1.430760    1.302480   2.4596   69.09 -0.2343  0.0758  0.3101   978.1393  0.141643 -363.792201 -363.784931 -363.783987 -363.823470  27.954 -1606.844726 -1617.391897 -1626.875441 -1492.715899
17532    gdb_17533               CC1C2OC3(CC3)C12       3.94900    1.807570    1.597490   1.5003   71.94 -0.2238  0.0798  0.3036   881.2918  0.153045 -347.744089 -347.736690 -347.735746 -347.775398  29.030 -1725.258184 -1736.613587 -1746.690127 -1604.777084
17533    gdb_17534               CN1C2CC3(CC3)C12       3.80577    1.814320    1.596250   1.0957   75.71 -0.2286  0.0896  0.3182   891.5010  0.165734 -327.859563 -327.852139 -327.851195 -327.890813  29.378 -1785.448220 -1797.676488 -1808.346024 -1658.192532
17534    gdb_17535               CN1C2CC3(CN3)C12       3.87113    1.839810    1.619180   2.1226   72.05 -0.2242  0.0738  0.2980   866.4779  0.154569 -343.900786 -343.893517 -343.892572 -343.931973  28.438 -1662.711852 -1674.148204 -1684.224116 -1541.794006
17535    gdb_17536               CN1C2CC3(CO3)C12       3.89807    1.878660    1.645990   1.7520   68.50 -0.2331  0.0807  0.3138   842.7223  0.141847 -363.785166 -363.778017 -363.777073 -363.816272  27.684 -1602.430200 -1613.053300 -1622.536844 -1488.199089
17536    gdb_17537               OC1C2CC3(CC3)C12       3.73697    1.845060    1.603640   1.7306   71.31 -0.2402  0.0776  0.3177   867.2082  0.153760 -347.750756 -347.743247 -347.742302 -347.782359  29.224 -1729.441787 -1740.728164 -1750.804076 -1609.145174
17537    gdb_17538               OC1C2CC3(CN3)C12       3.73721    1.950590    1.674130   1.9928   67.58 -0.2423  0.0715  0.3138   826.5509  0.143172 -363.795214 -363.788166 -363.787222 -363.826189  27.880 -1608.735411 -1619.421889 -1628.905432 -1494.422096
17538    gdb_17539               OC1C2CC3(CO3)C12       3.83197    1.935230    1.676580   2.5290   64.05 -0.2570  0.0766  0.3336   812.9406  0.129997 -383.679111 -383.671955 -383.671011 -383.710469  27.424 -1548.150672 -1557.880826 -1566.771374 -1440.815257
17539    gdb_17540               OC1C2OC3(CC3)C12       4.11261    1.850540    1.652880   1.6681   64.33 -0.2267  0.0632  0.2899   824.4525  0.129847 -383.667372 -383.660476 -383.659532 -383.698178  27.391 -1540.784344 -1550.677650 -1559.568198 -1433.102544
17540    gdb_17541               C1C2CC3(CO3)CC12       4.27271    1.805120    1.685530   1.8236   70.54 -0.2565  0.0806  0.3372   844.1032  0.155513 -347.786904 -347.780281 -347.779337 -347.817392  26.964 -1752.124982 -1763.967332 -1774.043872 -1631.128697
17541    gdb_17542                 C1CC11CC2CC2C1       4.15105    1.736520    1.628530   0.2016   77.64 -0.2555  0.0940  0.3496   895.2315  0.179515 -311.860095 -311.853218 -311.852274 -311.890731  28.584 -1934.386226 -1947.846922 -1959.109453 -1800.367874
17542    gdb_17543                 C1CC11CC2CC2O1       4.39820    1.811710    1.694910   1.2547   70.74 -0.2180  0.0898  0.3078   844.4021  0.154981 -347.777421 -347.770743 -347.769799 -347.807959  27.370 -1746.174314 -1757.982151 -1768.058691 -1625.209404
17543    gdb_17544               C1C2CC3(CC3)CN12       4.30189    1.757540    1.650400   1.5123   74.12 -0.2257  0.0947  0.3204   869.3639  0.167868 -327.896005 -327.889254 -327.888310 -327.926571  27.658 -1808.315903 -1820.966485 -1831.636020 -1680.630999
17544    gdb_17545                 C1CC11CC2OC2C1       4.30261    1.778390    1.645480   1.7553   70.54 -0.2531  0.0977  0.3508   853.9339  0.155281 -347.786464 -347.779796 -347.778852 -347.817095  26.996 -1751.848878 -1763.662990 -1773.739530 -1630.942327
17545    gdb_17546                 C1NC11CC2CN2C1       4.42721    1.755400    1.636130   1.1679   70.49 -0.2306  0.0751  0.3057   851.7461  0.156604 -343.937220 -343.930606 -343.929662 -343.967758  26.763 -1685.574515 -1697.421885 -1707.498425 -1564.249415
17546    gdb_17547                 C1OC11CC2CN2C1       4.56098    1.745080    1.614100   2.0196   66.70 -0.2337  0.0771  0.3108   840.4561  0.143778 -363.820129 -363.813598 -363.812654 -363.850679  26.064 -1624.369797 -1635.380698 -1644.864241 -1509.789792
17547    gdb_17548                 C1OC11CC2NC2C1       4.48625    1.748690    1.605570   2.3683   66.98 -0.2412  0.0714  0.3127   843.5419  0.144086 -363.827821 -363.821296 -363.820352 -363.858422  26.172 -1629.196597 -1640.211262 -1649.694806 -1514.648594
17548    gdb_17549                 C1OC11CC2OC2C1       4.55690    1.761930    1.608420   0.9372   63.14 -0.2645  0.0826  0.3470   824.9988  0.131218 -383.712015 -383.705559 -383.704615 -383.742662  25.424 -1568.798228 -1578.967639 -1587.858186 -1461.016655
17549    gdb_17550                 CC12CC1CC21CC1       3.08243    2.064290    1.619890   0.3442   79.13 -0.2350  0.0942  0.3292   901.0028  0.177107 -311.831462 -311.823769 -311.822825 -311.862851  30.772 -1916.418761 -1929.367409 -1940.629941 -1782.872923
17550    gdb_17551                 CC12CC1CC21CO1       3.18352    2.119960    1.634110   1.5760   71.91 -0.2457  0.0910  0.3367   859.1431  0.153163 -347.757642 -347.750167 -347.749222 -347.788981  29.124 -1733.762814 -1745.070526 -1755.146438 -1613.300539
17551    gdb_17552                 CC12CC1OC21CC1       3.22497    2.116210    1.645210   1.7424   71.92 -0.2222  0.0816  0.3039   860.2510  0.152670 -347.747307 -347.739813 -347.738869 -347.778565  29.508 -1727.277508 -1738.573298 -1748.649837 -1606.764405
17552    gdb_17553                 CC12CN1CC21CC1       3.21693    2.060500    1.633080   1.5804   75.29 -0.2217  0.0837  0.3055   879.0181  0.165549 -327.870493 -327.862933 -327.861989 -327.901811  29.873 -1792.306894 -1804.449820 -1815.119356 -1665.093876
17553    gdb_17554                 CC12CN1CC21CN1       3.26600    2.093840    1.645920   2.3153   71.76 -0.2214  0.0691  0.2905   854.6140  0.154285 -343.911827 -343.904411 -343.903467 -343.943069  28.974 -1669.640179 -1680.984287 -1691.060826 -1548.756845
17554    gdb_17555                 CC12CN1CC21CO1       3.32193    2.118430    1.651610   2.2912   68.26 -0.2331  0.0800  0.3131   836.5833  0.141487 -363.795429 -363.788078 -363.787134 -363.826707  28.257 -1608.870325 -1619.366668 -1628.850212 -1494.747146
17555    gdb_17556                 CC12NC1CC21CC1       3.14598    2.084390    1.620600   1.7496   75.80 -0.2179  0.0815  0.2995   881.9680  0.165672 -327.870125 -327.862559 -327.861615 -327.901432  30.032 -1792.075970 -1804.215132 -1814.884667 -1664.856051
17556    gdb_17557                 CC12NC1CC21CN1       3.19065    2.115120    1.630850   2.3846   72.15 -0.2251  0.0685  0.2936   858.2295  0.154464 -343.911412 -343.904001 -343.903057 -343.942621  29.122 -1669.379763 -1680.727008 -1690.803548 -1548.475721
17557    gdb_17558                 CC12NC1CC21CO1       3.24119    2.137500    1.636550   1.4887   68.47 -0.2284  0.0772  0.3055   840.3348  0.141679 -363.795739 -363.788381 -363.787437 -363.826998  28.421 -1609.064853 -1619.556803 -1629.040347 -1494.929751
17558    gdb_17559                 CC12OC1CC21CC1       3.18808    2.101250    1.621010   1.8395   71.79 -0.2418  0.0886  0.3304   865.5025  0.152788 -347.756392 -347.748856 -347.747912 -347.787768  29.417 -1732.978428 -1744.247862 -1754.324401 -1612.539370
17559    gdb_17560                 CC12OC1CC21CN1       3.23203    2.130770    1.630810   1.4944   68.20 -0.2407  0.0683  0.3091   842.1269  0.141560 -363.797154 -363.789774 -363.788829 -363.828430  28.507 -1609.952778 -1620.430923 -1629.913839 -1495.828344
17560    gdb_17561                 CC12OC1CC21CO1       3.27967    2.149810    1.636140   0.3672   64.55 -0.2489  0.0800  0.3289   824.8832  0.128789 -383.680637 -383.673328 -383.672383 -383.711937  27.781 -1549.108250 -1558.742396 -1567.632316 -1441.736440
17561    gdb_17562                 OC12CC1CC21CC1       3.19714    2.093960    1.642570   1.3634   72.04 -0.2278  0.0758  0.3035   855.2871  0.153832 -347.755738 -347.748467 -347.747523 -347.786701  29.351 -1732.568037 -1744.003761 -1754.080300 -1611.869818
17562    gdb_17563                 OC12CC1CC21CN1       3.24606    2.128190    1.656910   0.8393   68.33 -0.2306  0.0588  0.2893   830.9355  0.142681 -363.797132 -363.790001 -363.789057 -363.828016  28.425 -1609.938973 -1620.573368 -1630.056911 -1495.568555
17563    gdb_17564                 OC12CC1CC21CO1       3.34074    2.179630    1.662920   1.2659   64.90 -0.2315  0.0796  0.3111   809.0066  0.129930 -383.681779 -383.674792 -383.673848 -383.712602  27.594 -1549.824866 -1559.661069 -1568.551617 -1442.153734
17564    gdb_17565                 OC12CC1OC21CC1       3.33889    2.140120    1.669810   1.1856   64.84 -0.2242  0.0676  0.2918   815.0658  0.129240 -383.669193 -383.662106 -383.661161 -383.700033  28.156 -1541.927037 -1551.700490 -1560.590410 -1434.266573
17565    gdb_17566               CC12CC(C1)C1CC21       3.30358    2.294410    1.854900   0.1780   77.77 -0.2475  0.0959  0.3434   825.1222  0.179519 -311.837366 -311.830748 -311.829803 -311.867467  28.345 -1920.123574 -1933.746795 -1945.008699 -1785.769505
17566    gdb_17567               CC12CC(C1)C1CN21       3.27816    2.448570    1.937050   1.3165   74.48 -0.2266  0.0948  0.3214   789.6794  0.167706 -327.877190 -327.870695 -327.869751 -327.907204  27.535 -1796.509321 -1809.320545 -1819.990081 -1668.478033
17567    gdb_17568               CC12CC(C1)C1NC21       3.36696    2.329180    1.882740   1.4676   74.31 -0.2230  0.0872  0.3103   800.8261  0.167991 -327.878780 -327.872282 -327.871338 -327.908813  27.585 -1797.507061 -1810.316402 -1820.985937 -1669.487695
17568    gdb_17569               CC12CC(C1)C1OC21       3.40786    2.346000    1.899670   1.8545   70.09 -0.2503  0.0865  0.3368   782.0011  0.155307 -347.762659 -347.756259 -347.755315 -347.792653  26.820 -1736.911027 -1748.893311 -1758.969850 -1615.604752
17569    gdb_17570               CC12CC(C1)N1CC21       3.44246    2.303080    1.896270   1.5718   74.31 -0.2261  0.0920  0.3181   799.8894  0.167850 -327.875144 -327.868666 -327.867722 -327.905153  27.447 -1795.225438 -1808.047329 -1818.716865 -1667.191012
17570    gdb_17571               CC12CC(O1)C1CC21       3.47274    2.397460    1.939510   1.6381   70.42 -0.2473  0.0922  0.3396   774.7378  0.155148 -347.766445 -347.759996 -347.759052 -347.796456  27.058 -1739.286776 -1751.238312 -1761.314852 -1617.991168
17571    gdb_17572               CC12CC(O1)C1NC21       3.52445    2.421970    1.951460   3.0293   67.11 -0.2272  0.0772  0.3044   755.7309  0.143450 -363.797969 -363.791614 -363.790670 -363.827947  26.342 -1610.464198 -1621.585540 -1631.069083 -1495.525257
17572    gdb_17573               CC12CC(O1)C1OC21       3.56816    2.438960    1.968660   3.0281   63.00 -0.2439  0.0757  0.3195   737.4160  0.130696 -383.680515 -383.674248 -383.673304 -383.710472  25.582 -1549.031694 -1559.319704 -1568.210252 -1440.817140
17573    gdb_17574               OC12CC(C1)C1CC21       3.34668    2.360150    1.896440   1.3025   70.27 -0.2449  0.0769  0.3218   776.3251  0.156130 -347.763457 -347.757201 -347.756257 -347.793210  27.058 -1737.411779 -1749.484424 -1759.560964 -1615.954274
17574    gdb_17575               OC12CC(C1)C1NC21       3.41278    2.396500    1.925920   1.5959   66.81 -0.2268  0.0769  0.3036   752.0708  0.144602 -363.804608 -363.798468 -363.797524 -363.834300  26.296 -1614.630230 -1625.886487 -1635.370030 -1499.511822
17575    gdb_17576               OC12CC(C1)C1OC21       3.45512    2.414560    1.943900   2.6502   62.65 -0.2542  0.0689  0.3232   733.3793  0.131751 -383.688152 -383.682095 -383.681150 -383.717815  25.593 -1553.823981 -1564.243768 -1573.133688 -1445.424938
17576    gdb_17577               OC12CC(C1)N1CC21       3.48302    2.371310    1.939260   2.0144   66.87 -0.2284  0.0703  0.2987   751.2688  0.144310 -363.800219 -363.794076 -363.793132 -363.829906  26.237 -1611.876093 -1623.130467 -1632.614011 -1496.754547
17577    gdb_17578               CC12CC1(C)C1CC21       2.61975    2.372690    1.802420   0.0798   78.76 -0.2432  0.0930  0.3361   869.9200  0.177133 -311.836694 -311.828933 -311.827989 -311.867970  31.028 -1919.701888 -1932.607866 -1943.870397 -1786.085142
17578    gdb_17579               CC12CC1(C)C1NC21       2.65035    2.402790    1.833510   1.2696   75.42 -0.2252  0.0984  0.3236   846.5933  0.165652 -327.874141 -327.866476 -327.865531 -327.905397  30.279 -1794.596046 -1806.673085 -1817.341993 -1667.344124
17579    gdb_17580               CC12CC1(C)C1OC21       2.66557    2.417160    1.838150   1.8277   71.01 -0.2474  0.0847  0.3321   830.1187  0.152748 -347.756112 -347.748476 -347.747532 -347.787430  29.664 -1732.802725 -1744.009408 -1754.085948 -1612.327272
17580    gdb_17581               CC12CC1(C)N1CC21       2.65313    2.445480    1.823650   1.6820   75.17 -0.2248  0.0887  0.3135   846.1435  0.165190 -327.873805 -327.866099 -327.865155 -327.905110  30.316 -1794.385203 -1806.436514 -1817.106049 -1667.164029
17581    gdb_17582               CC12CC1(O)C1CC21       2.72271    2.396340    1.845600   1.2294   71.56 -0.2418  0.0792  0.3211   822.4802  0.153514 -347.759464 -347.751935 -347.750991 -347.790581  29.865 -1734.906135 -1746.179962 -1756.256501 -1614.304553
17582    gdb_17583               CC12CC1(O)C1CN21       2.71751    2.498580    1.857250   1.4741   68.15 -0.2312  0.0717  0.3029   799.8123  0.141658 -363.796200 -363.788795 -363.787851 -363.827239  29.074 -1609.354135 -1619.816592 -1629.300136 -1495.080981
17583    gdb_17584               CC12CC1(O)C1NC21       2.72700    2.450270    1.864450   1.6927   67.96 -0.2249  0.0844  0.3093   800.2819  0.142316 -363.798474 -363.791185 -363.790241 -363.829447  28.823 -1610.781090 -1621.316339 -1630.799882 -1496.466520
17584    gdb_17585               CC12CC1(O)C1OC21       2.77093    2.439810    1.870030   2.9372   63.84 -0.2440  0.0659  0.3099   785.0667  0.129111 -383.676096 -383.668732 -383.667788 -383.707193  28.453 -1546.258732 -1555.858365 -1564.748912 -1438.759538
17585    gdb_17586               CC12NC1(C)C1CC21       2.67134    2.411080    1.784750   1.4388   74.85 -0.2449  0.0987  0.3436   852.7955  0.165690 -327.881210 -327.873531 -327.872586 -327.912509  30.288 -1799.031907 -1811.100161 -1821.769069 -1671.806968
17586    gdb_17587               CC12NC1(C)C1NC21       2.70328    2.436670    1.810760   2.0603   71.61 -0.2339  0.0884  0.3223   830.6242  0.154129 -343.917260 -343.909686 -343.908742 -343.948513  29.558 -1673.049436 -1684.294397 -1694.370936 -1552.173004
17587    gdb_17588               CC12NC1(C)C1OC21       2.72071    2.447810    1.813240   1.0783   67.24 -0.2457  0.0701  0.3158   814.5777  0.141253 -363.797944 -363.790417 -363.789473 -363.829225  28.943 -1610.448510 -1620.834412 -1630.317955 -1496.327213
17588    gdb_17589               CC12OC1(C)C1CC21       2.74393    2.428590    1.766790   1.8148   71.10 -0.2363  0.0894  0.3257   839.3904  0.152558 -347.763181 -347.755511 -347.754566 -347.794540  29.849 -1737.238586 -1748.423934 -1758.499846 -1616.788861
17589    gdb_17590               CC12OC1(C)C1NC21       2.77387    2.452990    1.790580   1.2590   67.73 -0.2343  0.0810  0.3153   817.7590  0.140989 -363.798167 -363.790600 -363.789655 -363.829486  29.119 -1610.588445 -1620.949246 -1630.432162 -1496.490993
17590    gdb_17591               CC12OC1(C)C1OC21       2.79105    2.463410    1.791810   0.5233   63.56 -0.2432  0.0625  0.3057   802.0470  0.128118 -383.677996 -383.670505 -383.669561 -383.709288  28.481 -1547.450999 -1556.970938 -1565.861486 -1440.074169
17591    gdb_17592               OC12CC1(O)C1CC21       2.76076    2.459460    1.851250   1.6213   64.26 -0.2280  0.0672  0.2952   781.3269  0.129962 -383.681226 -383.674005 -383.673060 -383.712076  28.611 -1549.477853 -1559.167220 -1568.057140 -1441.823664
17592    gdb_17593               OC12CC1(O)C1NC21       2.75429    2.528640    1.867080   2.5213   60.61 -0.2153  0.0701  0.2854   759.3456  0.118879 -399.719744 -399.712839 -399.711894 -399.750348  27.467 -1425.044074 -1434.042553 -1442.339477 -1323.612891
17593    gdb_17594               OC12CC1(O)C1OC21       2.81538    2.506010    1.880940   2.3371   56.48 -0.2373  0.0600  0.2972   743.2451  0.105634 -419.597240 -419.590260 -419.589316 -419.627968  27.096 -1360.442650 -1368.505513 -1376.210068 -1265.826843
17594    gdb_17595               CC(=O)C(=N)N1CC1       3.86633    1.646920    1.206980   2.2007   68.14 -0.2457 -0.0558  0.1899   987.9393  0.129189 -379.912849 -379.904496 -379.903552 -379.946273  29.419 -1533.948261 -1542.926659 -1551.817207 -1427.549090
17595    gdb_17596               CC(=O)C(=O)C1CC1       4.29915    1.363390    1.133370   0.6574   67.01 -0.2381 -0.0797  0.1584  1063.1010  0.128337 -383.765431 -383.756912 -383.755968 -383.799479  29.689 -1602.317249 -1611.192108 -1620.082656 -1496.669833
17596    gdb_17597               CC(=O)C(=O)C1CN1       4.36415    1.385530    1.145320   1.6006   63.84 -0.2488 -0.0913  0.1575  1031.2248  0.117206 -399.803402 -399.795075 -399.794131 -399.837189  28.627 -1477.540222 -1485.646383 -1493.943934 -1378.106400
17597    gdb_17598               CC(=O)C(=O)C1CO1       3.29575    1.732050    1.343570   0.3966   59.09 -0.2450 -0.0789  0.1661   920.8373  0.103966 -419.675851 -419.667576 -419.666632 -419.709506  28.189 -1409.771760 -1417.021999 -1424.726554 -1316.992671
17598    gdb_17599               CC(=O)C(=O)N1CC1       3.92086    1.636250    1.199880   1.3069   64.00 -0.2403 -0.0671  0.1732   978.7413  0.116682 -399.810511 -399.802101 -399.801156 -399.844284  28.769 -1482.001183 -1490.055261 -1498.352185 -1382.558577
17599    gdb_17600               C1CC1C(=O)C(=N)N       4.33584    1.386890    1.149000   1.5367   68.04 -0.2404 -0.0559  0.1845  1039.0545  0.130991 -379.935939 -379.927879 -379.926935 -379.969017  29.757 -1548.437443 -1557.599702 -1566.490250 -1441.821154
17600    gdb_17601               NC(=N)C(=O)C1CN1       4.38959    1.432420    1.168020   3.2895   65.46 -0.2490 -0.0621  0.1870  1002.9513  0.119629 -395.978073 -395.970091 -395.969147 -396.010780  28.903 -1426.272736 -1434.594761 -1442.892312 -1325.801015
17601    gdb_17602               NC(=N)C(=O)C1CO1       4.46055    1.414320    1.158050   3.1055   61.22 -0.2542 -0.0666  0.1876   995.6432  0.106488 -415.851572 -415.843634 -415.842689 -415.884505  28.280 -1359.163159 -1366.624241 -1374.328169 -1265.570819
17602    gdb_17603               C1CN1C(=O)C(=N)N       3.85223    1.652540    1.248390   1.9946   64.04 -0.2390 -0.0438  0.1953   949.5403  0.119599 -395.983086 -395.975199 -395.974255 -396.015640  28.671 -1429.418439 -1437.800077 -1446.097628 -1328.850709
17603    gdb_17604               NC(=O)C(=N)N1CC1       3.86746    1.713270    1.230780   1.9968   64.52 -0.2442 -0.0314  0.2128   944.6069  0.119313 -395.988472 -395.980529 -395.979585 -396.021129  28.760 -1432.798202 -1441.144700 -1449.442251 -1332.295106
17604    gdb_17605               C1CC1C(=O)C(=O)N       4.35186    1.401020    1.154840   0.9691   63.49 -0.2390 -0.0613  0.1777  1019.3391  0.118666 -399.841686 -399.833670 -399.832725 -399.874662  28.908 -1501.563776 -1509.865093 -1518.162017 -1401.621045
17605    gdb_17606               NC(=O)C(=O)C1CN1       4.42534    1.424270    1.166440   2.5265   60.33 -0.2494 -0.0741  0.1753   988.0053  0.107518 -415.879475 -415.871643 -415.870699 -415.912205  27.864 -1376.672542 -1384.200140 -1391.904696 -1282.952818
17606    gdb_17607               NC(=O)C(=O)C1CO1       4.49567    1.409370    1.155100   2.1730   55.90 -0.2478 -0.0791  0.1687   980.3783  0.094278 -435.752531 -435.744681 -435.743737 -435.785602  27.325 -1309.284978 -1315.912728 -1323.024288 -1222.516799
17607    gdb_17608               C1CN1C(=O)C(=O)N       3.90639    1.703590    1.225240   0.9854   60.41 -0.2399 -0.0432  0.1967   934.8667  0.107044 -415.886825 -415.878918 -415.877974 -415.919513  27.972 -1381.284733 -1388.765268 -1396.469824 -1287.538654
17608    gdb_17609                CC(C)C(=O)C1CC1       3.91789    1.293560    1.130330   2.5558   76.25 -0.2385 -0.0093  0.2292  1148.8798  0.175526 -349.023774 -349.014551 -349.013606 -349.058173  33.309 -1900.420419 -1912.408351 -1923.670255 -1768.507360
17609    gdb_17610                CC(C)C(=O)C1CN1       3.99282    1.274270    1.155550   2.3964   72.93 -0.2527 -0.0232  0.2295  1123.1161  0.164569 -365.063747 -365.054743 -365.053799 -365.097781  32.175 -1776.899665 -1788.135841 -1798.805377 -1651.134939
17610    gdb_17611                CC(C)C(=O)C1CO1       4.01729    1.308270    1.124910   3.4331   68.75 -0.2468 -0.0298  0.2170  1108.1578  0.151225 -384.936244 -384.927229 -384.926285 -384.970529  31.695 -1709.161324 -1719.502044 -1729.578584 -1590.291666
17611    gdb_17612                CC(C)C(=O)N1CC1       3.59708    1.349180    1.273120   2.8028   73.07 -0.2434  0.0056  0.2490  1080.7125  0.164106 -365.069955 -365.060878 -365.059934 -365.104390  32.234 -1780.795241 -1791.985609 -1802.655144 -1655.282146
17612    gdb_17613                CC(O)C(=O)C1CC1       4.02800    1.322730    1.132340   3.2581   69.49 -0.2624 -0.0250  0.2374  1094.2323  0.152404 -384.952811 -384.944185 -384.943241 -384.986340  31.513 -1719.557265 -1730.142087 -1740.218626 -1600.213211
17613    gdb_17614                CC(O)C(=O)C1CN1       4.13384    1.310830    1.144890   1.7852   66.29 -0.2649 -0.0391  0.2258  1070.9472  0.141268 -400.991236 -400.982752 -400.981807 -401.024632  30.519 -1595.065127 -1604.849875 -1614.332791 -1482.014988
17614    gdb_17615                CC(O)C(=O)C1CO1       3.34865    1.620110    1.244010   2.6976   61.40 -0.2655 -0.0436  0.2219   972.7405  0.128344 -420.864202 -420.855924 -420.854980 -420.897128  29.891 -1527.621087 -1536.646549 -1545.537097 -1421.013583
17615    gdb_17616                CC(O)C(=O)N1CC1       3.68869    1.561590    1.179880   3.7217   65.84 -0.2558 -0.0097  0.2462  1015.2008  0.140871 -400.996105 -400.987599 -400.986655 -401.029821  30.517 -1598.120468 -1607.891411 -1617.374955 -1485.271132
17616    gdb_17617                CN(C)C(=O)C1CC1       3.98201    1.397150    1.140350   3.3667   74.76 -0.2326  0.0303  0.2629  1102.3409  0.164818 -365.079674 -365.070447 -365.069502 -365.114566  32.129 -1786.894001 -1797.990243 -1808.659151 -1661.667677
17617    gdb_17618                CN(C)C(=O)C1CN1       4.02473    1.431040    1.152200   3.8666   71.06 -0.2440  0.0181  0.2621  1067.6026  0.153937 -381.121352 -381.112406 -381.111462 -381.155523  30.983 -1664.443150 -1674.826541 -1684.903081 -1545.141766
17618    gdb_17619                CN(C)C(=O)C1CO1       4.10142    1.402730    1.138360   4.5760   67.41 -0.2419  0.0101  0.2520  1064.1152  0.140520 -400.992750 -400.983673 -400.982729 -401.028077  30.526 -1596.015176 -1605.427811 -1614.911354 -1484.176757
17619    gdb_17620                CN(C)C(=O)N1CC1       3.74269    1.615900    1.232770   2.8971   70.64 -0.2333  0.0406  0.2739  1014.3272  0.153180 -381.124234 -381.115276 -381.114332 -381.158273  31.097 -1666.251631 -1676.627492 -1686.704031 -1546.867416
17620    gdb_17621                 CC(C)C(C)C1CC1       3.00116    1.432150    1.051130   0.1181   85.09 -0.2696  0.0903  0.3599  1224.1731  0.222236 -314.268593 -314.258771 -314.257827 -314.302859  37.192 -2190.037158 -2205.204050 -2218.838566 -2031.554740
17621    gdb_17622                 CC(C)C(C)C1CO1       3.11998    1.425580    1.055350   1.7598   77.84 -0.2614  0.0825  0.3439  1181.2234  0.198178 -350.192745 -350.183091 -350.182147 -350.227049  35.533 -2006.108622 -2019.603204 -2032.051727 -1860.764988
17622    gdb_17623                 CC(C)C(O)C1CC1       3.31436    1.243430    1.164190   1.5296   78.07 -0.2578  0.0728  0.3305  1186.6919  0.198556 -350.196543 -350.186753 -350.185809 -350.231034  36.164 -2008.491902 -2021.901141 -2034.349665 -1863.265611
17623    gdb_17624                 CC(C)C(O)C1CN1       3.22180    1.423600    1.069310   1.6156   74.52 -0.2456  0.0717  0.3173  1156.0553  0.187369 -366.237377 -366.227812 -366.226868 -366.271700  35.113 -1885.511433 -1898.172682 -1910.028209 -1746.557095
17624    gdb_17625                 CC(C)C(O)C1CO1       3.84587    1.353320    1.220770   1.6223   70.76 -0.2625  0.0762  0.3386  1082.8988  0.175478 -386.122739 -386.113683 -386.112739 -386.156126  33.620 -1825.845995 -1837.938093 -1849.200625 -1693.041872
17625    gdb_17626                 CC(O)C(C)C1CC1       2.68231    1.548390    1.199270   1.4596   77.67 -0.2564  0.0739  0.3303  1120.9981  0.198709 -350.196484 -350.186852 -350.185908 -350.230541  36.057 -2008.454879 -2021.963265 -2034.411788 -1862.956249
17626    gdb_17627                 CC(O)C(C)C1CO1       3.18433    1.453300    1.076100   1.7235   70.79 -0.2596  0.0666  0.3261  1130.1376  0.174555 -386.119611 -386.110153 -386.109209 -386.153841  34.401 -1823.883146 -1835.722986 -1846.985518 -1691.608014
17627    gdb_17628                 CC(O)C(C)N1CC1       2.74749    1.670790    1.293400   2.5933   75.01 -0.2443  0.0810  0.3253  1052.2280  0.187459 -366.235670 -366.226519 -366.225575 -366.268983  34.513 -1884.440275 -1897.361313 -1909.216840 -1744.852153
17628    gdb_17629                 CC(O)C(O)C1CC1       3.20866    1.447940    1.083250   0.4312   70.98 -0.2453  0.0660  0.3113  1132.6339  0.174641 -386.122227 -386.112528 -386.111583 -386.156839  35.187 -1825.524710 -1837.213320 -1848.475224 -1693.489286
17629    gdb_17630                 CC(O)C(O)C1CN1       3.30132    1.436180    1.086570   1.5043   67.48 -0.2463  0.0608  0.3070  1109.1619  0.163596 -402.162369 -402.152888 -402.151944 -402.197018  34.077 -1702.110005 -1713.046232 -1723.715767 -1576.475173
17630    gdb_17631                 CC(O)C(O)C1CO1       3.74138    1.377280    1.133280   1.7266   63.94 -0.2516  0.0689  0.3205  1077.0398  0.151808 -422.049648 -422.040825 -422.039881 -422.082943  32.496 -1643.647501 -1654.108076 -1664.184616 -1523.900586
17631    gdb_17632                CC(=O)C(O)C1CC1       3.24304    1.560040    1.131400   2.9629   68.32 -0.2585 -0.0256  0.2329  1059.3321  0.151615 -384.947038 -384.938191 -384.937247 -384.981026  31.886 -1715.934656 -1726.380798 -1736.457338 -1596.878628
17632    gdb_17633                CC(=O)C(O)C1CN1       3.49549    1.526350    1.269800   2.4927   64.57 -0.2458 -0.0327  0.2131   995.7909  0.141055 -400.989388 -400.980950 -400.980006 -401.022760  30.388 -1593.905490 -1603.719104 -1613.202647 -1480.840291
17633    gdb_17634                CC(=O)C(O)C1CO1       3.31758    1.638750    1.323430   3.0999   61.11 -0.2640 -0.0289  0.2351   954.1431  0.127853 -420.868579 -420.860135 -420.859191 -420.902184  29.866 -1530.367694 -1539.288990 -1548.179537 -1424.186269
17634    gdb_17635                CC(C1CC1)C(C)=O       2.92197    1.515950    1.187040   2.5557   75.33 -0.2361 -0.0075  0.2286  1098.5340  0.174814 -349.018237 -349.008857 -349.007913 -349.052947  33.718 -1896.945902 -1908.835315 -1920.097846 -1765.227998
17635    gdb_17636                CC(C1CC1)C(N)=O       3.05332    1.472310    1.226780   3.3078   71.67 -0.2390  0.0361  0.2751  1068.5327  0.164502 -365.090448 -365.081149 -365.080205 -365.125061  33.386 -1793.654783 -1804.705844 -1815.375379 -1668.253384
17636    gdb_17637                CC(C1CN1)C(C)=O       2.96907    1.510550    1.197500   3.0895   71.91 -0.2374 -0.0158  0.2216  1073.3497  0.163698 -365.057570 -365.048353 -365.047409 -365.092177  32.704 -1773.023542 -1784.126059 -1794.795594 -1647.618378
17637    gdb_17638                CC(C1CN1)C(N)=O       3.11519    1.470000    1.230270   4.2695   68.20 -0.2372  0.0284  0.2657  1044.1335  0.153370 -381.129667 -381.120494 -381.119550 -381.164202  32.392 -1669.660887 -1679.901834 -1689.978373 -1550.587917
17638    gdb_17639        CC(C1C[NH2+]1)C([O-])=O       2.96407    1.865570    1.321530   5.9641   63.93 -0.2517  0.0253  0.2771   944.2021  0.142457 -401.016234 -401.008293 -401.007349 -401.048831  29.221 -1610.751597 -1620.877082 -1630.360626 -1497.200078
17639    gdb_17640                CC(C1CO1)C(C)=O       3.31801    1.350870    1.206060   2.4080   68.02 -0.2442 -0.0174  0.2268  1080.4780  0.150839 -384.940224 -384.931034 -384.930089 -384.975424  31.951 -1711.658809 -1721.889716 -1731.965628 -1593.363323
17640    gdb_17641                CC(C1CO1)C(N)=O       3.25939    1.414410    1.233730   3.6389   64.56 -0.2469  0.0258  0.2726  1034.4428  0.140663 -401.012724 -401.003679 -401.002734 -401.047357  31.587 -1608.549040 -1617.981756 -1627.464672 -1496.275130
17641    gdb_17642                CC(N1CC1)C(C)=O       2.98090    1.673740    1.395350   1.8655   72.34 -0.2162 -0.0191  0.1971   995.8143  0.163165 -365.048424 -365.039275 -365.038331 -365.083175  32.666 -1767.284345 -1778.429532 -1789.099068 -1641.969542
17642    gdb_17643                CC(N1CC1)C(N)=O       2.73430    1.826060    1.516410   3.0700   68.62 -0.2202  0.0222  0.2425   934.2909  0.152970 -381.122384 -381.113420 -381.112475 -381.156110  32.305 -1665.090739 -1675.462835 -1685.538747 -1545.510114
17643    gdb_17644                CC(=O)N(C)C1CC1       3.27303    1.673430    1.189340   3.6339   72.60 -0.2340  0.0325  0.2665  1035.5245  0.164232 -365.077835 -365.068778 -365.067834 -365.111714  32.447 -1785.740012 -1796.942930 -1807.612466 -1659.878022
17644    gdb_17645                CN(C1CC1)C(=O)N       3.91089    1.446650    1.162700   3.6437   69.76 -0.2180  0.0600  0.2780  1053.8448  0.154095 -381.136185 -381.127536 -381.126591 -381.169627  31.810 -1673.750991 -1684.320752 -1694.396664 -1553.992153
17645    gdb_17646                NC(=O)C(O)C1CC1       3.47204    1.553870    1.134520   4.0738   64.62 -0.2547  0.0185  0.2732  1031.2634  0.141734 -401.019662 -401.011220 -401.010276 -401.052873  31.276 -1612.902698 -1622.713801 -1632.197345 -1499.736470
17646    gdb_17647                NC(=O)C(O)C1CN1       3.66406    1.515740    1.294410   3.5977   60.94 -0.2441  0.0119  0.2560   964.2004  0.130853 -417.061193 -417.052960 -417.052015 -417.094305  29.986 -1490.359603 -1499.412675 -1508.302595 -1383.508625
17647    gdb_17648                NC(=O)C(O)C1CO1       3.52201    1.590820    1.342650   4.2598   57.62 -0.2606  0.0151  0.2756   930.1919  0.117669 -436.939646 -436.931411 -436.930467 -436.972900  29.488 -1426.358705 -1434.521970 -1442.819521 -1326.334398
17648    gdb_17649        [NH3+]C(C1CC1)C([O-])=O       3.03518    1.774410    1.308210   5.0164   63.81 -0.2499  0.0172  0.2671   956.5696  0.142986 -401.016951 -401.008908 -401.007964 -401.050098  29.711 -1611.201521 -1621.263000 -1630.746544 -1497.995132
17649    gdb_17650        [NH3+]C(C1CN1)C([O-])=O       3.31011    1.575700    1.194650   4.1089   60.60 -0.2539  0.0113  0.2651   991.4672  0.131655 -417.056296 -417.048290 -417.047346 -417.089372  28.945 -1487.286691 -1496.482208 -1505.372756 -1380.413123
17650    gdb_17651        [NH3+]C(C1CO1)C([O-])=O       3.81975    1.486290    1.223780   5.3525   56.89 -0.2549  0.0134  0.2684   969.3476  0.119203 -436.941748 -436.934106 -436.933162 -436.974185  27.842 -1427.677729 -1436.213106 -1444.510658 -1327.140747
17651    gdb_17652                 CC1(CCC1)C2CC2       3.90348    1.387600    1.367160   0.0521   81.66 -0.2610  0.0827  0.3438  1058.6650  0.200894 -313.049009 -313.040696 -313.039752 -313.081614  32.706 -2052.588842 -2066.925540 -2079.374063 -1906.435093
17652    gdb_17653                 CC1(CCC1)C1CO1       3.32380    1.679020    1.456340   1.6602   74.16 -0.2622  0.0854  0.3476   966.2785  0.176858 -348.975712 -348.967615 -348.966671 -349.007976  31.004 -1870.261082 -1882.955589 -1894.218120 -1737.008290
17653    gdb_17654                 CC1(CCC1)N2CC2       3.37698    1.702060    1.489610   1.0080   78.24 -0.2219  0.0858  0.3077   969.2248  0.188588 -329.087178 -329.078999 -329.078054 -329.119405  31.977 -1927.936061 -1941.467665 -1953.322565 -1787.922488
17654    gdb_17655                 CC1(CCO1)C1CC1       3.17464    1.839720    1.530130   1.5733   74.07 -0.2439  0.0826  0.3265   938.6535  0.176781 -348.980602 -348.972425 -348.971480 -349.013114  31.150 -1873.329601 -1885.973907 -1897.235811 -1740.232432
17655    gdb_17656                 CC1(CCO1)C1CN1       3.19415    1.880250    1.554830   2.6691   70.27 -0.2387  0.0731  0.3117   908.7944  0.165774 -365.021438 -365.013409 -365.012465 -365.053901  30.094 -1750.350387 -1762.198384 -1772.867920 -1623.599844
17656    gdb_17657                 CC1(CCO1)C1CO1       3.25675    1.844760    1.520030   2.4049   66.96 -0.2428  0.0782  0.3210   905.0814  0.152681 -384.901249 -384.893235 -384.892291 -384.933904  29.501 -1687.201646 -1698.170503 -1708.247043 -1567.309149
17657    gdb_17658                 CC1(COC1)C2CC2       3.94212    1.410240    1.367760   1.8727   74.15 -0.2424  0.0808  0.3232  1015.5581  0.177042 -348.968355 -348.960144 -348.959200 -349.001551  30.881 -1865.644498 -1878.267469 -1889.530000 -1732.976545
17658    gdb_17659                 CC1(COC1)C1CO1       3.30440    1.744600    1.469680   2.9867   66.87 -0.2449  0.0715  0.3164   921.8037  0.153007 -384.892893 -384.884939 -384.883995 -384.925409  29.208 -1681.958181 -1692.964689 -1703.041228 -1561.978460
17659    gdb_17660                 CC1(COC1)N2CC2       3.97704    1.497800    1.450910   2.6046   71.30 -0.2335  0.0757  0.3093   962.3983  0.164964 -365.002234 -364.994122 -364.993178 -365.036266  30.062 -1738.299704 -1750.095618 -1760.765154 -1612.533723
17660    gdb_17661               C1CC(C1)(C2CC2)O       3.70631    1.528540    1.459750   1.4217   74.75 -0.2474  0.0709  0.3184   982.7304  0.177004 -348.980966 -348.972867 -348.971922 -349.013233  31.662 -1873.558014 -1886.251266 -1897.513170 -1740.307105
17661    gdb_17662                 OC1(CCC1)C1CN1       3.79439    1.543430    1.471990   2.7831   70.92 -0.2340  0.0645  0.2985   955.6263  0.166040 -365.022379 -365.014438 -365.013494 -365.054506  30.612 -1750.940873 -1762.844091 -1773.513626 -1623.979487
17662    gdb_17663                 OC1(CCC1)C1CO1       3.04301    1.942610    1.539820   1.5191   66.91 -0.2610  0.0707  0.3317   892.1353  0.153047 -384.901625 -384.893778 -384.892834 -384.933693  29.936 -1687.437589 -1698.511241 -1708.587780 -1567.176745
17663    gdb_17664                 C1CC1C2(COC2)O       3.96855    1.493360    1.437000   0.7725   67.56 -0.2514  0.0612  0.3126   953.0774  0.153158 -384.898622 -384.890683 -384.889739 -384.931102  29.823 -1685.553180 -1696.569100 -1706.645640 -1565.550869
17664    gdb_17665                 OC1(COC1)C1CN1       4.06682    1.508070    1.448450   2.1738   63.82 -0.2430  0.0527  0.2958   925.8513  0.142151 -400.939150 -400.931363 -400.930419 -400.971542  28.771 -1562.380693 -1572.602815 -1582.086358 -1448.700535
17665    gdb_17666                 OC1(COC1)C1CO1       3.34782    1.798510    1.503440   1.9566   59.86 -0.2548  0.0609  0.3158   874.6311  0.128949 -420.817806 -420.809974 -420.809029 -420.850726  28.191 -1498.507180 -1507.812511 -1516.702431 -1391.895911
17666    gdb_17667                 CC1(CC1O)C1CC1       3.94931    1.311930    1.283000   1.3200   75.33 -0.2405  0.0819  0.3225  1066.1737  0.175925 -348.972091 -348.963372 -348.962428 -349.005402  33.256 -1867.988871 -1880.293068 -1891.555599 -1735.393082
17667    gdb_17668                 CC1(CC1O)C1CN1       3.85032    1.448230    1.266270   2.1258   71.28 -0.2381  0.0750  0.3131  1020.7466  0.164707 -365.013863 -365.005321 -365.004377 -365.046694  32.256 -1745.597006 -1757.123091 -1767.792627 -1619.077386
17668    gdb_17669                 CC1(CC1O)C1CO1       3.86537    1.485730    1.288980   1.2213   67.85 -0.2549  0.0783  0.3332   992.7335  0.152037 -384.898957 -384.890535 -384.889590 -384.931534  31.445 -1685.763395 -1696.476229 -1706.552141 -1565.821953
17669    gdb_17670                 CC1(CC1O)N1CC1       3.85278    1.509960    1.313090   0.9090   71.67 -0.2178  0.0774  0.2952   997.9099  0.163933 -365.007055 -364.998580 -364.997635 -365.039596  32.342 -1741.324925 -1752.893053 -1763.561961 -1614.623328
17670    gdb_17671                 CC1CC1(C)C1CC1       3.66654    1.414960    1.232770   0.1635   82.19 -0.2459  0.0931  0.3390  1108.0551  0.199471 -313.050903 -313.041921 -313.040976 -313.084060  34.474 -2053.777344 -2067.694238 -2080.142134 -1907.969980
17671    gdb_17672                 CC1CC1(C)C1CO1       3.85753    1.407360    1.232350   1.8670   75.05 -0.2558  0.0889  0.3448  1069.0984  0.175521 -348.973209 -348.964392 -348.963448 -349.006618  32.733 -1868.690427 -1880.933127 -1892.195659 -1736.156133
17672    gdb_17673                 CC1CC1(C)N1CC1       3.88859    1.362620    1.332090   1.0469   79.74 -0.2244  0.0845  0.3090  1070.6883  0.187550 -329.083471 -329.074622 -329.073677 -329.116771  33.608 -1925.609885 -1938.721058 -1950.575958 -1786.269629
17673    gdb_17674                 CC1CC1(O)C1CC1       3.98267    1.409810    1.252920   1.3036   75.23 -0.2419  0.0832  0.3251  1063.5975  0.175903 -348.977994 -348.969318 -348.968374 -349.010837  33.246 -1871.693057 -1884.024236 -1895.286768 -1738.803594
17674    gdb_17675                 CC1CC1(O)C1CN1       4.20654    1.345820    1.299750   1.6840   72.02 -0.2326  0.0554  0.2880  1042.4224  0.164818 -365.018716 -365.010172 -365.009228 -365.051515  32.207 -1748.642307 -1760.167138 -1770.836673 -1622.102607
17675    gdb_17676                 CC1CC1(O)C1CO1       4.24589    1.368810    1.328370   1.2603   68.71 -0.2428  0.0811  0.3239  1013.9272  0.152358 -384.904062 -384.895821 -384.894877 -384.936453  31.111 -1688.966829 -1699.793242 -1709.869781 -1568.908669
17676    gdb_17677                 CC1NC1(C)C1CN1       3.80745    1.456940    1.252600   1.6084   75.01 -0.2411  0.0645  0.3056  1054.1962  0.176939 -345.135742 -345.126996 -345.126052 -345.168849  32.698 -1809.806237 -1822.092863 -1833.355395 -1676.722246
17677    gdb_17678                 CC1NC1(C)C1CO1       3.78973    1.478450    1.264070   2.4695   71.59 -0.2450  0.0768  0.3218  1032.9276  0.164020 -365.017470 -365.008784 -365.007840 -365.050743  31.959 -1747.860431 -1759.296155 -1769.965691 -1621.618170
17678    gdb_17679                 CC1OC1(C)C1CC1       3.83083    1.496620    1.267570   1.7252   75.13 -0.2577  0.0929  0.3506  1050.5975  0.175302 -348.984457 -348.975640 -348.974696 -349.017505  32.988 -1875.748648 -1887.991348 -1899.253880 -1742.987824
17679    gdb_17680                 CC1OC1(C)C1CN1       3.87759    1.512730    1.280650   2.4125   71.32 -0.2409  0.0906  0.3315  1021.8764  0.164276 -365.024350 -365.015686 -365.014742 -365.057319  31.947 -1752.177693 -1763.627222 -1774.296758 -1625.744670
17680    gdb_17681                 CC1OC1(C)C1CO1       3.34545    1.567470    1.379020   2.9467   67.73 -0.2520  0.0806  0.3326   988.0932  0.151174 -384.903762 -384.895111 -384.894167 -384.936900  31.335 -1688.778576 -1699.347710 -1709.424250 -1569.189166
17681    gdb_17682                 CN1CC1(C)C1CC1       3.98457    1.341170    1.295750   1.0904   79.45 -0.2181  0.0845  0.3026  1083.0397  0.187680 -329.082968 -329.074147 -329.073203 -329.116028  33.571 -1925.294248 -1938.422992 -1950.278519 -1785.803390
17682    gdb_17683                 CN1CC1(C)C1CO1       4.07752    1.367280    1.330680   2.2225   72.40 -0.2281  0.0855  0.3137  1030.8321  0.163661 -365.007296 -364.998653 -364.997709 -365.040435  31.845 -1741.476154 -1752.938861 -1763.608397 -1615.149808
17683    gdb_17684                 OC1CC1(O)C1CC1       4.17377    1.425480    1.270740   2.2574   67.66 -0.2319  0.0648  0.2967  1006.0628  0.152541 -384.899702 -384.891515 -384.890570 -384.932055  31.662 -1686.230890 -1697.091188 -1707.167100 -1566.148885
17684    gdb_17685                 OC1CC1(O)C1CN1       4.32864    1.394820    1.336480   3.3020   64.83 -0.2290  0.0562  0.2852   975.1186  0.141565 -400.943118 -400.935122 -400.934178 -400.975330  30.504 -1564.870649 -1574.961621 -1584.445165 -1451.077539
17685    gdb_17686                 OC1CC1(O)C1CO1       4.41451    1.401110    1.336220   2.3748   61.17 -0.2358  0.0655  0.3013   955.9064  0.128933 -420.825487 -420.817736 -420.816792 -420.857380  29.496 -1503.327076 -1512.683236 -1521.573783 -1396.071356
17686    gdb_17687               C1CC1C12CC(C1)C2       4.53788    1.510530    1.466540   0.1863   79.20 -0.2645  0.0950  0.3595   963.1408  0.178917 -311.808153 -311.801103 -311.800159 -311.839644  28.411 -1901.792154 -1915.144290 -1926.406822 -1768.310322
17687    gdb_17688               C1CC1C12CC(C1)O2       4.67398    1.554510    1.513510   1.8302   71.93 -0.2295  0.0881  0.3176   915.2453  0.154165 -347.722728 -347.715751 -347.714807 -347.754268  27.508 -1711.853965 -1723.474176 -1733.550716 -1591.517819
17688    gdb_17689               C1CC1C12CN(C1)C2       4.73490    1.494440    1.452490   2.0131   75.17 -0.2257  0.0833  0.3090   949.5075  0.167411 -327.831377 -327.824430 -327.823486 -327.862862  27.545 -1767.761251 -1780.288841 -1790.958377 -1640.653028
17689    gdb_17690               C1CN1C12CC(C1)C2       4.60054    1.617010    1.561740   1.0820   76.11 -0.2287  0.0912  0.3199   906.6245  0.167122 -327.844608 -327.837763 -327.836819 -327.875787  27.488 -1776.063823 -1788.655419 -1799.324954 -1648.763582
17690    gdb_17691               C1CN1C12CN(C1)C2       4.79870    1.599630    1.546400   1.9633   72.29 -0.2297  0.0797  0.3094   893.1271  0.155553 -343.869134 -343.862375 -343.861431 -343.900327  26.649 -1642.849937 -1654.606319 -1664.682858 -1521.935856
17691    gdb_17692               C1NC1C12CC(C1)O2       4.78737    1.557200    1.517060   1.2872   68.48 -0.2316  0.0689  0.3005   895.2472  0.143060 -363.760843 -363.754016 -363.753072 -363.792251  26.511 -1587.167299 -1597.992457 -1607.476000 -1473.125696
17692    gdb_17693               C1OC1C12CC(C1)C2       4.72176    1.522780    1.487090   1.6904   72.11 -0.2610  0.0956  0.3566   919.7607  0.155069 -347.729220 -347.722418 -347.721474 -347.760563  26.606 -1715.927753 -1727.657779 -1737.734318 -1595.467988
17693    gdb_17694               C1OC1C12CC(C1)O2       4.86112    1.608170    1.560340   2.4904   64.90 -0.2400  0.0802  0.3202   862.6727  0.130246 -383.641314 -383.634605 -383.633660 -383.672611  25.688 -1524.432714 -1534.443365 -1543.333285 -1417.059022
17694    gdb_17695               C1OC1C12CN(C1)C2       4.93251    1.506030    1.472360   2.0435   68.09 -0.2306  0.0837  0.3143   906.1738  0.143504 -363.751383 -363.744674 -363.743730 -363.782760  25.770 -1581.231064 -1592.130268 -1601.613811 -1467.170008
17695    gdb_17696               CC12C3C1C1CC3C21       4.92801    1.974630    1.932890   0.2890   74.81 -0.2288  0.1005  0.3294   786.9354  0.155504 -310.601304 -310.595119 -310.594174 -310.631106  25.925 -1772.335165 -1784.452991 -1794.528903 -1651.164432
17696    gdb_17697               CC12C3C1C1CC3N21       4.98471    2.053460    2.021340   1.6534   70.99 -0.2179  0.0938  0.3117   753.6827  0.143918 -326.643194 -326.637105 -326.636161 -326.672948  25.074 -1650.017345 -1661.306232 -1670.789776 -1535.193866
17697    gdb_17698               CC12C3C1C1OC3C21       5.17264    1.987950    1.965040   1.9923   66.58 -0.2413  0.0835  0.3248   746.5370  0.131462 -346.522470 -346.516537 -346.515592 -346.552133  24.443 -1586.532887 -1597.031113 -1605.921033 -1478.389869
17698    gdb_17699               CC12C3C1N1CC3C21       5.05654    2.029630    1.979900   1.6500   70.85 -0.2140  0.0833  0.2973   759.4809  0.143871 -326.634109 -326.628040 -326.627096 -326.663852  25.049 -1644.316426 -1655.617863 -1665.101407 -1529.486044
17699    gdb_17700             CC12C3C4CC(C14)N23       5.08682    2.032950    1.991370   1.7237   70.96 -0.2210  0.0877  0.3087   757.8946  0.143772 -326.646202 -326.640117 -326.639173 -326.675940  25.111 -1651.904892 -1663.196289 -1672.679833 -1537.071373
17700    gdb_17701               OC12C3C1C1CC3C21       5.02189    2.016770    1.965290   1.2972   67.03 -0.2292  0.0781  0.3073   735.5973  0.132021 -346.522283 -346.516497 -346.515552 -346.551663  24.679 -1586.415543 -1597.006012 -1605.895932 -1478.094939
17701    gdb_17702               OC12C3C1C1OC3C21       5.27541    2.030950    1.999460   1.9514   59.01 -0.2398  0.0685  0.3083   695.3964  0.107869 -382.441763 -382.436215 -382.435270 -382.471018  23.242 -1399.555286 -1408.517369 -1416.221297 -1304.271181
17702    gdb_17703               OC12C3C1N1CC3C21       5.15479    2.075440    2.015790   0.2384   63.10 -0.2179  0.0709  0.2887   708.1332  0.120361 -362.554619 -362.548958 -362.548014 -362.583925  23.793 -1458.102503 -1467.882230 -1476.179782 -1356.112837
17703    gdb_17704               CC1C2C3C(C)C2C13       5.66426    1.432820    1.391280   0.0010   79.57 -0.2786  0.0958  0.3744   998.6975  0.177337 -311.800687 -311.793321 -311.792377 -311.831765  29.453 -1897.107172 -1910.261015 -1921.523547 -1763.366178
17704    gdb_17705               CC1C2C3C(C)N2C13       5.91961    1.463590    1.430350   1.6232   76.01 -0.2255  0.0830  0.3085   966.4694  0.165524 -327.834368 -327.827056 -327.826112 -327.865432  28.792 -1769.638131 -1781.936680 -1792.606215 -1642.265727
17705    gdb_17706               CC1C2C3C(O)C2C13       5.84792    1.440820    1.401810   1.6441   71.73 -0.2513  0.0724  0.3237   945.4759  0.153994 -347.726747 -347.719674 -347.718730 -347.757589  28.188 -1714.375923 -1725.935894 -1736.012434 -1593.601776
17706    gdb_17707               CC1C2C3C(O)C2N13       5.77517    1.532610    1.471740   2.1884   68.34 -0.2373  0.0785  0.3158   899.1250  0.142623 -363.761892 -363.755078 -363.754134 -363.792525  27.089 -1587.825556 -1598.658871 -1608.142415 -1473.297633
17707    gdb_17708                 CC1C2C3C1C2N3C       5.87324    1.483170    1.442520   1.1736   76.00 -0.2087  0.0867  0.2954   956.6325  0.165401 -327.827070 -327.819850 -327.818906 -327.857986  28.735 -1765.058570 -1777.414850 -1788.084385 -1637.593295
17708    gdb_17709               CN1C2C3C(O)C2C13       6.06223    1.505180    1.468030   2.2419   68.58 -0.2099  0.0760  0.2859   900.2144  0.141992 -363.752163 -363.745221 -363.744276 -363.782852  27.454 -1581.720521 -1592.473515 -1601.956431 -1467.227739
17709    gdb_17710                 CN1C2C3C1C2N3C       6.10074    1.536050    1.496990   1.1796   72.45 -0.2098  0.0739  0.2837   915.2058  0.153284 -343.852077 -343.844981 -343.844037 -343.882847  28.073 -1632.146516 -1643.691427 -1653.767967 -1510.966998
17710    gdb_17711               OC1C2C3C(O)C2C13       6.04834    1.448340    1.412330   0.2957   64.20 -0.2579  0.0634  0.3212   892.6179  0.130684 -383.652974 -383.646241 -383.645296 -383.683518  26.857 -1531.749469 -1541.745060 -1550.634980 -1423.903262
17711    gdb_17712                CC1C2C3C1C2C3=O       6.66913    1.470590    1.413630   3.4262   69.26 -0.2398  0.0090  0.2488   901.5797  0.130797 -346.550493 -346.543921 -346.542977 -346.581035  25.710 -1604.117572 -1614.214819 -1623.105367 -1496.526134
17712    gdb_17713                CC1C2C3N1C2C3=O       6.84325    1.511760    1.455710   3.6514   66.16 -0.2493 -0.0148  0.2345   870.3511  0.118683 -362.575774 -362.569251 -362.568307 -362.606275  25.160 -1471.377456 -1480.616271 -1488.913822 -1370.137664
17713    gdb_17714                CN1C2C3C1C2C3=O       6.96667    1.524870    1.462640   2.7197   65.57 -0.2236  0.0011  0.2247   861.1667  0.118629 -362.574107 -362.567679 -362.566734 -362.604449  25.101 -1470.331398 -1479.629826 -1487.926750 -1368.991832
17714    gdb_17715                OC1C2C3C1C2C3=O       6.86307    1.498580    1.441500   3.8752   62.15 -0.2431  0.0086  0.2517   844.3197  0.107319 -382.476628 -382.470325 -382.469381 -382.506956  24.437 -1421.433387 -1429.921701 -1437.626257 -1326.822600
17715    gdb_17716              C1C2C3C4C=CC13C24       4.77013    2.584060    2.116450   0.1029   72.44 -0.2168  0.0051  0.2218   679.6361  0.132659 -309.356927 -309.351724 -309.350780 -309.385681  23.002 -1619.329018 -1630.285952 -1639.176500 -1510.871617
17716    gdb_17717              C1C2C3C4C=CC13N24       4.88089    2.660170    2.180310   1.6314   68.56 -0.2194 -0.0080  0.2115   654.8624  0.120867 -325.395576 -325.390465 -325.389521 -325.424265  22.315 -1494.977442 -1505.102927 -1513.400478 -1392.856627
17717    gdb_17718              C1C2C3N4C=NC13C24       4.96878    2.730280    2.226180   1.7045   63.67 -0.2376 -0.0252  0.2125   629.2788  0.109146 -341.438739 -341.433758 -341.432814 -341.467377  21.306 -1373.458441 -1382.776322 -1390.480878 -1277.682998
17718    gdb_17719              C1N2C3C4C=CC13C24       4.95040    2.603300    2.138930   1.7476   68.41 -0.2250 -0.0045  0.2205   659.1838  0.120727 -325.383571 -325.378436 -325.377492 -325.412292  22.365 -1487.444196 -1497.554621 -1505.852173 -1385.343462
17719    gdb_17720              O1C2C3C4C=CC13C24       4.85500    2.668260    2.177740   1.9493   64.21 -0.2265 -0.0087  0.2178   637.7608  0.107967 -345.259760 -345.254705 -345.253761 -345.288426  22.041 -1422.022618 -1431.294691 -1438.999246 -1326.624935
17720    gdb_17721               C1C2C3C4CCC13C24       4.38031    2.459820    2.005780   0.2052   75.39 -0.2643  0.1014  0.3658   733.4262  0.157070 -310.590237 -310.584697 -310.583753 -310.619396  24.125 -1765.390522 -1777.913092 -1787.989632 -1643.816301
17721    gdb_17722               C1C2C3C4CCC13N24       4.47943    2.533910    2.068350   1.6060   71.67 -0.2267  0.0943  0.3210   707.0213  0.145238 -326.630253 -326.624787 -326.623843 -326.659357  23.507 -1641.896751 -1653.576576 -1663.060120 -1526.665391
17722    gdb_17723               C1C2C3C4COC13C24       4.51078    2.586030    2.099680   1.4072   67.64 -0.2297  0.0894  0.3191   683.3857  0.132703 -346.501197 -346.495897 -346.494953 -346.530168  22.841 -1573.183888 -1584.079327 -1592.969875 -1464.606634
17723    gdb_17724               C1C2C3C4OCC13C24       4.64559    2.495530    2.068400   1.6350   67.83 -0.2380  0.0897  0.3276   687.8001  0.133181 -346.505368 -346.500118 -346.499173 -346.534311  22.582 -1575.801228 -1586.728043 -1595.617963 -1467.206403
17724    gdb_17725               C1C2C3N4CCC13C24       4.48832    2.543770    2.055720   1.5410   71.33 -0.2163  0.0838  0.3001   706.0724  0.145269 -326.618617 -326.613185 -326.612240 -326.647687  23.444 -1634.595057 -1646.296217 -1655.779133 -1519.342361
17725    gdb_17726               C1CC23NC4C2N1C34       4.52289    2.586290    2.085380   1.4502   67.40 -0.2159  0.0589  0.2747   683.1408  0.133648 -342.645553 -342.640228 -342.639283 -342.674556  22.857 -1502.893468 -1513.772591 -1522.662511 -1393.976103
17726    gdb_17727               C1CC23OC4C2C1C34       4.43102    2.547230    2.063490   2.1211   67.06 -0.2286  0.0753  0.3039   689.8634  0.132493 -346.494962 -346.489574 -346.488629 -346.524028  23.160 -1569.271370 -1580.111588 -1589.001508 -1460.753728
17727    gdb_17728               C1CC23OC4C2N1C34       4.53794    2.624410    2.108790   1.2236   63.25 -0.2288  0.0508  0.2797   664.4964  0.120457 -362.518522 -362.513230 -362.512286 -362.547508  22.524 -1435.451310 -1445.462589 -1453.760140 -1333.260842
17728    gdb_17729               C1N2C3C4CCC13C24       4.52281    2.477940    2.024130   2.0236   71.36 -0.2208  0.0844  0.3052   713.1506  0.145207 -326.617093 -326.611620 -326.610676 -326.646229  23.499 -1633.638733 -1645.314165 -1654.797709 -1518.427453
17729    gdb_17730               C1N2C3C4COC13C24       4.66787    2.594620    2.114600   0.9899   63.87 -0.2397  0.0766  0.3163   664.3500  0.120822 -362.528393 -362.523164 -362.522220 -362.557340  22.177 -1441.645452 -1451.696263 -1459.993815 -1339.430511
17730    gdb_17731               C1N2C3C4OCC13C24       4.80649    2.512470    2.087830   1.5990   63.99 -0.2327  0.0745  0.3071   667.9070  0.121159 -362.529105 -362.523915 -362.522970 -362.558022  22.008 -1442.092238 -1452.167523 -1460.464447 -1339.858472
17731    gdb_17732               C1OC2C3C4OC13C24       4.70059    2.584630    2.127950   1.0519   59.76 -0.2373  0.0592  0.2964   645.2599  0.108401 -382.406252 -382.401130 -382.400186 -382.435117  21.702 -1377.271813 -1386.501216 -1394.205771 -1281.742981
17732    gdb_17733               C1CC11C2C3CC2C13       5.93576    1.673200    1.592710   0.0983   76.99 -0.2555  0.1057  0.3613   865.3214  0.154941 -310.570728 -310.564491 -310.563547 -310.600711  26.054 -1753.148449 -1765.233645 -1775.310185 -1632.091296
17733    gdb_17734               C1CC11C2C3CC2N13       6.05464    1.749880    1.666390   1.6335   73.38 -0.2327  0.0929  0.3256   825.9673  0.143131 -326.605349 -326.599218 -326.598273 -326.635214  25.371 -1626.269267 -1637.531799 -1647.014715 -1511.515441
17734    gdb_17735               C1CC11C2C3CN2C13       6.06836    1.711970    1.623970   1.6477   73.61 -0.2248  0.0862  0.3110   838.9354  0.143244 -326.600407 -326.594261 -326.593317 -326.630338  25.295 -1623.168118 -1634.421237 -1643.904780 -1508.455707
17735    gdb_17736               C1CC11C2C3OC2C13       6.20537    1.664800    1.596480   1.8417   68.44 -0.2311  0.0873  0.3184   828.0145  0.130523 -346.482096 -346.476052 -346.475108 -346.511981  24.866 -1561.197839 -1571.626411 -1580.516958 -1453.194127
17736    gdb_17737               C1NC11C2C3CN2C13       6.25061    1.725020    1.642410   2.6590   69.85 -0.2280  0.0785  0.3065   814.0718  0.132094 -342.641654 -342.635695 -342.634751 -342.671440  24.341 -1500.446810 -1510.928093 -1519.818640 -1392.020785
17737    gdb_17738               C1NC11C2C3OC2C13       6.39656    1.677930    1.614760   1.9375   64.66 -0.2316  0.0752  0.3068   802.7434  0.119432 -362.523887 -362.518026 -362.517082 -362.553634  23.907 -1438.817896 -1448.472122 -1456.769674 -1337.104962
17738    gdb_17739               C1OC11C2C3CC2C13       6.26193    1.694300    1.623810   1.8271   69.18 -0.2547  0.1017  0.3565   820.2544  0.131280 -346.497821 -346.491890 -346.490945 -346.527607  24.271 -1571.065418 -1581.564898 -1590.454818 -1462.999583
17739    gdb_17740               C1OC11C2C3CN2C13       6.40982    1.731620    1.654110   3.2711   65.88 -0.2353  0.0692  0.3045   795.2316  0.119436 -362.524232 -362.518395 -362.517451 -362.553944  23.542 -1439.034387 -1448.703673 -1457.001224 -1337.299490
17740    gdb_17741               C1OC11C2C3OC2C13       6.57005    1.685750    1.627680   1.8171   60.77 -0.2368  0.0799  0.3167   783.2097  0.106762 -382.407475 -382.401732 -382.400787 -382.437159  23.128 -1378.039257 -1386.878976 -1394.582904 -1283.024354
17741    gdb_17742               CC12CC3C1C1C2N31       3.88697    2.533580    2.109020   1.9188   70.15 -0.2229  0.0764  0.2992   719.2396  0.143636 -326.642737 -326.636721 -326.635777 -326.672337  25.149 -1649.730574 -1661.065269 -1670.548812 -1534.810458
17742    gdb_17743             CC12CC3C4C(C13)N24       3.81004    2.624390    2.143150   1.6468   70.30 -0.2237  0.0817  0.3054   712.3974  0.143584 -326.645276 -326.639259 -326.638315 -326.674862  25.205 -1651.323819 -1662.657887 -1672.141430 -1536.394918
17743    gdb_17744             CC12CC3C4C(C14)C23       3.76934    2.517940    2.069430   0.1229   74.03 -0.2347  0.0942  0.3289   741.3660  0.155268 -310.600649 -310.594535 -310.593590 -310.630282  26.060 -1771.924146 -1784.086526 -1794.162438 -1650.647364
17744    gdb_17745             CC12CC3C4C(C14)N23       3.88697    2.604490    2.136630   1.7056   70.19 -0.2191  0.0878  0.3069   712.5228  0.143687 -326.642328 -326.636322 -326.635378 -326.671898  25.191 -1649.473922 -1660.814893 -1670.298436 -1534.534981
17745    gdb_17746               CC12CC3C4C1N4C23       3.86186    2.549700    2.077740   1.9024   69.70 -0.2257  0.0762  0.3019   722.5637  0.143854 -326.645599 -326.639592 -326.638648 -326.675215  25.050 -1651.526504 -1662.866847 -1672.350391 -1536.616429
17746    gdb_17747             CC12CN3C4C(C14)C23       3.90444    2.549070    2.106050   1.7422   69.98 -0.2145  0.0803  0.2948   718.2891  0.143678 -326.633305 -326.627310 -326.626366 -326.662883  25.156 -1643.811909 -1655.159782 -1664.643325 -1528.877988
17747    gdb_17748             CC12OC3C4C(C14)C23       4.00345    2.552340    2.139930   1.6095   66.22 -0.2412  0.0903  0.3315   699.5839  0.131150 -346.526423 -346.520523 -346.519579 -346.555965  24.657 -1589.013430 -1599.532364 -1608.422911 -1480.794483
17748    gdb_17749               CC12OC3C4C1N4C23       4.10051    2.584810    2.146120   0.5370   62.16 -0.2444  0.0634  0.3077   681.2809  0.119589 -362.569063 -362.563275 -362.562331 -362.598579  23.666 -1467.166243 -1476.866277 -1485.163828 -1365.308354
17749    gdb_17750               OC12CC3C1C1C2N31       3.94400    2.603920    2.160910   1.1458   62.68 -0.2268  0.0629  0.2896   671.9665  0.119946 -362.565354 -362.559561 -362.558617 -362.594793  24.044 -1464.838812 -1474.535708 -1482.833260 -1362.932605
17750    gdb_17751             OC12CC3C4C(C14)C23       3.82792    2.587080    2.114290   1.2474   66.52 -0.2273  0.0760  0.3033   694.4021  0.131800 -346.525463 -346.519693 -346.518749 -346.554775  24.807 -1588.411022 -1599.011531 -1607.902079 -1480.047747
17751    gdb_17752               OC12CC3C4C1N4C23       3.92467    2.620500    2.122890   2.7586   62.30 -0.2258  0.0630  0.2887   675.7363  0.120327 -362.569190 -362.563535 -362.562591 -362.598469  23.803 -1467.245936 -1477.029429 -1485.326981 -1365.239328
17752    gdb_17753             OC12CN3C4C(C14)C23       3.95487    2.623850    2.153820   0.8041   62.60 -0.2177  0.0664  0.2841   671.2264  0.120270 -362.557541 -362.551920 -362.550975 -362.586769  23.831 -1459.936084 -1469.740912 -1478.037836 -1357.897473
17753    gdb_17754             CC12C3C4C(N14)C23O       2.96801    2.787090    1.896380   2.4806   64.02 -0.2051  0.0620  0.2671   741.0112  0.117655 -362.535612 -362.528842 -362.527898 -362.566070  26.641 -1446.175439 -1455.259259 -1463.556811 -1344.908664
17754    gdb_17755             CC12C3C4C1C2(C)N34       2.89240    2.734540    1.852560   1.9741   71.30 -0.2055  0.0741  0.2796   789.1869  0.141114 -326.615041 -326.607862 -326.606918 -326.645903  27.973 -1632.351084 -1642.955986 -1652.439530 -1518.222885
17755    gdb_17756             CC12C3C4C3C1(C)C24       2.89616    2.643970    1.816580   0.2696   75.29 -0.2122  0.0879  0.3001   812.4817  0.152698 -310.568814 -310.561543 -310.560599 -310.599675  28.913 -1751.947397 -1763.383749 -1773.460288 -1631.441196
17756    gdb_17757             CC12C3C4C3C1(C)N24       2.90650    2.794570    1.848350   1.7591   71.23 -0.2063  0.0762  0.2825   786.5039  0.141045 -326.617860 -326.610701 -326.609757 -326.648649  28.092 -1634.120032 -1644.737485 -1654.221028 -1519.946025
17757    gdb_17758             CC12C3C4C3C1(O)C24       3.00833    2.666110    1.859740   1.1020   67.95 -0.2155  0.0734  0.2889   764.2162  0.129180 -346.490719 -346.483814 -346.482869 -346.521242  27.634 -1566.608849 -1576.497136 -1585.387056 -1459.005488
17758    gdb_17759               CC12C3C4N3C1C24C       2.94834    2.678630    1.818550   2.2298   71.15 -0.2031  0.0696  0.2727   793.7099  0.141222 -326.611821 -326.604666 -326.603721 -326.642674  27.853 -1630.330505 -1640.950468 -1650.433384 -1516.196658
17759    gdb_17760               CC12C3C4N3C1C24O       3.07662    2.697380    1.866010   1.2363   63.81 -0.2061  0.0614  0.2675   744.5988  0.117767 -362.532633 -362.525880 -362.524936 -362.563106  26.492 -1444.306090 -1453.400578 -1461.698129 -1343.048728
17760    gdb_17761             OC12C3C4C3C1(O)C24       3.04267    2.736420    1.893460   2.2749   60.64 -0.2163  0.0657  0.2820   719.2579  0.105588 -382.409572 -382.403056 -382.402112 -382.439663  26.409 -1379.355143 -1387.709798 -1395.414354 -1284.595637
17761    gdb_17762               OC12C3C4N3C1C24O       3.12426    2.765700    1.904780   0.8787   56.50 -0.2088  0.0552  0.2640   698.8949  0.094251 -398.450588 -398.444263 -398.443319 -398.480592  25.175 -1256.488881 -1264.074210 -1271.185769 -1168.052155
17762    gdb_17763                  C#CCC1C2CC1C2       5.31373    1.242560    1.199950   0.7147   77.85 -0.2574  0.0585  0.3160  1059.5011  0.154311 -310.580761 -310.573481 -310.572537 -310.612576  28.577 -1759.444247 -1770.874951 -1780.951491 -1639.536690
17763    gdb_17764                  C#CCC1C2CC1O2       5.50210    1.234320    1.194650   1.6908   70.13 -0.2388  0.0507  0.2895  1027.7792  0.129521 -346.491624 -346.484404 -346.483460 -346.523556  27.617 -1567.176745 -1576.867366 -1585.757914 -1460.457544
17764    gdb_17765                  C#CCN1C2CC1C2       5.41824    1.321050    1.277990   1.4430   74.94 -0.2206  0.0483  0.2689  1000.3711  0.141797 -326.604247 -326.597032 -326.596088 -326.636040  28.107 -1625.577752 -1636.160064 -1645.643608 -1512.033764
17765    gdb_17766                  N#CCC1C2CC1C2       5.38107    1.242890    1.203910   4.0782   72.82 -0.3096  0.0380  0.3475  1032.7771  0.144137 -326.689822 -326.682927 -326.681982 -326.721475  26.430 -1679.276835 -1690.059950 -1699.542866 -1565.644995
17766    gdb_17767                  N#CCC1C2CC1O2       5.57834    1.232840    1.197360   3.7212   65.26 -0.2543  0.0294  0.2837  1002.0066  0.119333 -362.599431 -362.592603 -362.591659 -362.631146  25.485 -1486.222436 -1495.269861 -1503.567412 -1385.744440
17767    gdb_17768                  N#CCC1C2CN1C2       5.72361    1.243880    1.202200   3.1578   69.33 -0.2468  0.0293  0.2761  1013.4221  0.132444 -342.713061 -342.706247 -342.705303 -342.744747  25.675 -1545.255345 -1555.200108 -1564.090655 -1438.021587
17768    gdb_17769                  N#CCN1C2CC1C2       5.53192    1.311690    1.270040   4.6154   69.93 -0.2407  0.0270  0.2676   980.3335  0.131523 -342.712395 -342.705551 -342.704607 -342.744031  26.019 -1544.837424 -1554.763362 -1563.653909 -1437.572291
17769    gdb_17770                  N=COC1C2CC1C2       6.38403    1.196400    1.160860   3.2693   71.81 -0.2570  0.0238  0.2807  1065.2615  0.143255 -363.805745 -363.798627 -363.797683 -363.838101  26.538 -1615.343708 -1625.986261 -1635.469804 -1501.896983
17770    gdb_17771                  N=COC1C2CC1O2       6.75743    1.171310    1.127920   1.5802   64.45 -0.2538  0.0160  0.2697  1047.3623  0.118468 -399.715282 -399.708253 -399.707308 -399.747656  25.562 -1422.244128 -1431.164796 -1439.461720 -1321.923637
17771    gdb_17772                  O=CCC1C2CC1C2       5.28625    1.162130    1.155310   2.7009   73.05 -0.2477 -0.0197  0.2280  1089.1459  0.154177 -347.758513 -347.751213 -347.750269 -347.791088  27.371 -1734.309374 -1745.726900 -1755.803440 -1614.622700
17772    gdb_17773                  O=CCC1C2CC1O2       5.46235    1.154110    1.145290   1.9049   65.64 -0.2448 -0.0278  0.2169  1058.1168  0.129436 -383.669357 -383.662135 -383.661191 -383.702020  26.409 -1542.029949 -1551.718688 -1560.609235 -1435.513434
17773    gdb_17774                  O=CCC1C2CN1C2       5.88880    1.154130    1.135980   3.5207   69.70 -0.2353 -0.0223  0.2130  1075.2819  0.142529 -363.782547 -363.775306 -363.774362 -363.815235  26.634 -1600.786754 -1611.352123 -1620.835667 -1487.548363
17774    gdb_17775                  O=CCN1C2CC1C2       5.86541    1.165630    1.139990   3.1308   70.01 -0.2312 -0.0214  0.2098  1073.2380  0.141553 -363.784858 -363.777600 -363.776656 -363.817253  27.054 -1602.236927 -1612.791629 -1622.275172 -1488.814676
17775    gdb_17776                  O=CNC1C2CC1C2       5.42457    1.282930    1.182340   3.6983   71.10 -0.2466  0.0297  0.2764  1033.2358  0.143907 -363.834644 -363.827568 -363.826624 -363.867142  26.688 -1633.478091 -1644.146999 -1653.630542 -1520.120472
17776    gdb_17777                  O=CNC1C2CC1O2       5.66487    1.270160    1.168690   4.3247   63.58 -0.2519  0.0195  0.2714  1005.4186  0.119012 -399.744010 -399.737006 -399.736062 -399.776560  25.737 -1440.271207 -1449.207563 -1457.505114 -1340.061157
17777    gdb_17778                  O=COC1C2CC1C2       6.60884    1.165190    1.122070   3.9491   67.37 -0.2781  0.0083  0.2864  1063.2457  0.131030 -383.709001 -383.702064 -383.701119 -383.741347  25.559 -1566.906916 -1576.774495 -1585.664415 -1460.191480
17778    gdb_17779                  O=COC1C2CC1O2       6.92140    1.151660    1.105800   1.9479   59.86 -0.2615 -0.0020  0.2595  1035.7355  0.106206 -419.618086 -419.611244 -419.610300 -419.650190  24.596 -1373.523702 -1381.673162 -1389.377717 -1279.771348
17779    gdb_17780                  CC#CC1C2CC1C2       6.63374    1.055070    1.025170   0.2601   82.40 -0.2365  0.0527  0.2892  1216.5867  0.154214 -310.595791 -310.587969 -310.587025 -310.629392  28.715 -1768.875707 -1779.966302 -1790.042841 -1650.088881
17780    gdb_17781                  CC#CC1C2CC1O2       6.92945    1.047030    1.013790   2.3331   74.24 -0.2356  0.0407  0.2763  1184.5715  0.129506 -346.506730 -346.499013 -346.498069 -346.540269  27.733 -1576.655896 -1586.034645 -1594.925193 -1470.945102
17781    gdb_17782                  CC#CC1C2CN1C2       6.92726    1.069650    1.043340   1.7626   79.20 -0.2252  0.0328  0.2580  1185.2288  0.142456 -326.618558 -326.610803 -326.609859 -326.654128  27.956 -1634.558034 -1644.801490 -1654.285034 -1523.384147
17782    gdb_17783                   CCCC1C2CC1C2       5.55641    1.023910    1.007000   0.1185   83.12 -0.2862  0.0933  0.3795  1293.9559  0.201597 -313.024183 -313.016099 -313.015154 -313.057132  31.150 -2037.010303 -2051.490701 -2063.938597 -1891.072418
17783    gdb_17784                   CCCC1C2CC1O2       5.79367    1.012730    0.994700   2.0418   75.34 -0.2326  0.0821  0.3147  1264.6652  0.176905 -348.935935 -348.927923 -348.926979 -348.968933  30.194 -1845.300656 -1858.048501 -1869.311033 -1712.508457
17784    gdb_17785                   CCOC1C2CC1C2       5.81114    1.146280    1.120910   0.9515   76.49 -0.2472  0.0969  0.3440  1164.5817  0.177515 -348.949280 -348.941452 -348.940508 -348.981986  29.608 -1853.674764 -1866.538071 -1877.800602 -1720.699331
17785    gdb_17786                   CCOC1C2CC1O2       6.07138    1.127930    1.098660   1.9455   68.97 -0.2366  0.0772  0.3138  1141.2566  0.152806 -384.859738 -384.851973 -384.851029 -384.892540  28.633 -1661.153120 -1672.278227 -1682.354767 -1541.352867
17786    gdb_17787                   COCC1C2CC1C2       5.77715    1.093150    1.075390   0.9617   76.79 -0.2501  0.0901  0.3402  1196.1581  0.177808 -348.936513 -348.928663 -348.927718 -348.969390  29.339 -1845.663356 -1858.512858 -1869.774762 -1712.795228
17787    gdb_17788                   COCC1C2CC1O2       6.02214    1.084670    1.067720   2.7137   69.01 -0.2360  0.0807  0.3166  1163.0813  0.153097 -384.847433 -384.839663 -384.838719 -384.880350  28.376 -1653.431622 -1664.553591 -1674.630131 -1533.703532
17788    gdb_17789                   COCC1C2CN1C2       6.13692    1.090290    1.064500   1.3751   73.20 -0.2286  0.0780  0.3066  1182.4658  0.166155 -364.960187 -364.952399 -364.951455 -364.993155  28.600 -1711.914833 -1723.914060 -1734.583596 -1585.481182
17789    gdb_17790                   OCCC1C2CC1C2       5.72527    1.025410    1.008280   1.3187   75.79 -0.2625  0.0809  0.3433  1228.9303  0.178230 -348.944228 -348.936369 -348.935425 -348.976989  29.853 -1850.504588 -1863.348442 -1874.610974 -1717.563669
17790    gdb_17791                   OCCC1C2CC1O2       5.97745    1.013700    0.995170   1.7578   68.11 -0.2354  0.0743  0.3097  1199.8091  0.153503 -384.855858 -384.848066 -384.847122 -384.888680  28.902 -1658.718385 -1669.826549 -1679.903089 -1538.930682
17791    gdb_17792                   OCCC1C2CN1C2       5.83687    1.067700    1.057770   0.7585   72.26 -0.2267  0.0814  0.3081  1172.5928  0.166623 -364.969603 -364.961828 -364.960884 -365.002434  29.067 -1717.823458 -1729.830842 -1740.500378 -1591.303838
17792    gdb_17793                 C1CC(C1)C2CCC2       5.24622    1.161930    1.013480   0.0001   82.51 -0.2697  0.0892  0.3589  1226.6488  0.202138 -313.051640 -313.043657 -313.042712 -313.084420  30.681 -2054.239818 -2068.783594 -2081.231490 -1908.195883
17793    gdb_17794                 C1CC(C1)C1CCO1       4.66177    1.337860    1.296480   1.5850   74.71 -0.2414  0.0866  0.3280  1046.1667  0.178382 -348.976191 -348.968442 -348.967498 -349.008882  28.898 -1870.561658 -1883.474539 -1894.737070 -1737.576814
17794    gdb_17795                 C1CC(C1)C2COC2       5.31936    1.186000    1.041540   1.9168   74.68 -0.2414  0.0814  0.3228  1161.0256  0.178305 -348.969708 -348.961802 -348.960858 -349.003389  28.844 -1866.493518 -1879.307879 -1890.570410 -1734.129907
17795    gdb_17796                 C1CC(O1)C1CCO1       4.26087    1.583420    1.556470   1.0145   67.09 -0.2357  0.0833  0.3190   909.0961  0.154826 -384.899967 -384.892505 -384.891561 -384.932440  27.012 -1686.397180 -1697.712422 -1707.788961 -1566.390476
17796    gdb_17797                 C1CC(O1)C1COC1       5.43664    1.270110    1.111020   2.5512   67.46 -0.2428  0.0771  0.3198  1075.0813  0.154595 -384.892405 -384.884719 -384.883775 -384.925781  27.107 -1681.651956 -1692.826637 -1702.903176 -1562.211893
17797    gdb_17798                 C1CN(C1)C2COC2       5.57569    1.267120    1.103340   2.5256   72.11 -0.2199  0.0719  0.2919  1094.0108  0.166435 -365.006664 -364.998928 -364.997984 -365.039851  27.907 -1741.079569 -1753.111426 -1763.780962 -1614.783342
17798    gdb_17799                 C1C(CO1)C2COC2       5.47152    1.216170    1.072510   0.0002   67.03 -0.2484  0.0649  0.3133  1092.8825  0.154516 -384.886824 -384.879003 -384.878059 -384.921274  26.986 -1678.149829 -1689.239795 -1699.316335 -1559.383710
17799    gdb_17800                CC(=O)C1C2CC1C2       4.34891    1.571920    1.387980   2.5356   72.57 -0.2373 -0.0137  0.2236   953.0993  0.153833 -347.771365 -347.763860 -347.762915 -347.803717  28.193 -1742.374120 -1753.663007 -1763.738919 -1622.547511
17800    gdb_17801                CC(=O)C1C2CC1O2       4.51449    1.554030    1.365660   1.8464   65.00 -0.2371 -0.0262  0.2109   925.9831  0.129059 -383.681615 -383.674196 -383.673252 -383.714021  27.254 -1549.721954 -1559.287074 -1568.177621 -1443.044169
17801    gdb_17802                CC(=O)C1C2CN1C2       4.34606    1.639780    1.457970   1.6989   68.76 -0.2406 -0.0220  0.2186   908.0073  0.141970 -363.794688 -363.787243 -363.786299 -363.827123  27.493 -1608.405341 -1618.842698 -1628.326242 -1495.008190
17802    gdb_17803                CC(=O)N1C2CC1C2       4.30301    1.672330    1.496250   3.5631   69.78 -0.2286  0.0187  0.2473   897.1898  0.141997 -363.821771 -363.814336 -363.813391 -363.853886  27.614 -1625.400167 -1635.843799 -1645.326715 -1511.802213
17803    gdb_17804                NC(=O)C1C2CC1C2       4.50272    1.597360    1.407080   3.3517   68.95 -0.2394  0.0259  0.2653   916.6306  0.143665 -363.842992 -363.835690 -363.834746 -363.875088  27.822 -1638.716536 -1649.243627 -1658.727170 -1525.106659
17804    gdb_17805                NC(=O)C1C2CC1O2       4.73872    1.572710    1.355460   2.9290   61.80 -0.2387  0.0114  0.2501   897.1036  0.118953 -399.753893 -399.746602 -399.745658 -399.786689  26.853 -1446.472878 -1455.229139 -1463.526691 -1346.417196
17805    gdb_17806                NC(=O)C1C2CN1C2       4.51185    1.670170    1.496820   2.3579   65.00 -0.2430  0.0276  0.2706   866.6455  0.132234 -379.869309 -379.862283 -379.861339 -379.900831  26.804 -1506.626519 -1516.437622 -1525.328169 -1399.033826
17806    gdb_17807                NC(=O)N1C2CC1C2       4.49521    1.716360    1.539730   3.2407   65.67 -0.2312  0.0434  0.2746   855.8210  0.132104 -379.886960 -379.880070 -379.879126 -379.918119  26.814 -1517.702680 -1527.599124 -1536.489672 -1409.882201
17807    gdb_17808        [O-]C(=O)C1C2CC1[NH2+]2       4.68018    1.601920    1.380820  12.8573   65.30 -0.1829 -0.0034  0.1795   882.6071  0.119684 -399.708212 -399.701486 -399.700542 -399.740212  25.276 -1417.807640 -1426.918443 -1435.215994 -1317.252460
17808    gdb_17809         [O-]C(=O)C1C2C[NH+]1C2       4.58178    1.700740    1.508480  10.3473   62.48 -0.1952  0.0126  0.2077   841.6760  0.120519 -399.712852 -399.706286 -399.705342 -399.744109  24.678 -1420.719282 -1429.930486 -1438.228038 -1319.697863
17809    gdb_17810                 CC(C)C1C2CC1C2       3.84724    1.436910    1.299200   0.1026   82.43 -0.2876  0.0897  0.3773  1075.0447  0.201116 -313.025134 -313.017041 -313.016097 -313.057493  31.838 -2037.607064 -2052.081814 -2064.530338 -1891.298948
17810    gdb_17811                 CC(C)C1C2CC1O2       3.96373    1.419760    1.288690   2.0497   74.71 -0.2327  0.0766  0.3094  1045.7106  0.176472 -348.936819 -348.928805 -348.927861 -348.969205  30.859 -1845.855374 -1858.601964 -1869.864496 -1712.679139
17811    gdb_17812                 CC(O)C1C2CC1C2       4.01423    1.445610    1.316250   1.3615   75.58 -0.2607  0.0768  0.3375  1026.7949  0.177518 -348.949651 -348.941769 -348.940825 -348.981985  30.658 -1853.907570 -1866.736991 -1877.999523 -1720.698704
17812    gdb_17813                 CC(O)C1C2CC1O2       4.11820    1.419220    1.298780   1.5142   67.66 -0.2349  0.0677  0.3026  1000.4965  0.152890 -384.861180 -384.853398 -384.852454 -384.893450  29.681 -1662.057988 -1673.172427 -1683.248967 -1541.923900
17813    gdb_17814                 CC(O)C1C2CN1C2       4.16484    1.498160    1.357480   2.5418   71.90 -0.2384  0.0762  0.3145   985.5955  0.166479 -364.977017 -364.969430 -364.968485 -365.008987  29.455 -1722.475809 -1734.601166 -1745.270074 -1595.415905
17814    gdb_17815                   CC1CC1C1CCC1       4.11124    1.237880    1.065840   0.1274   82.83 -0.2567  0.0873  0.3440  1203.7397  0.200996 -313.050873 -313.042373 -313.041429 -313.084104  32.390 -2053.758518 -2067.977872 -2080.426396 -1907.997590
17815    gdb_17816                   CC1CC1C1CCO1       4.01327    1.467650    1.292370   1.6394   75.14 -0.2455  0.0799  0.3253  1035.4148  0.177394 -348.974472 -348.966254 -348.965310 -349.007496  30.508 -1869.482970 -1882.101549 -1893.364080 -1736.707086
17816    gdb_17817                   CC1CC1C1COC1       4.33418    1.228090    1.064260   2.0429   74.99 -0.2409  0.0831  0.3240  1159.8223  0.177228 -348.968893 -348.960533 -348.959589 -349.002451  30.566 -1865.982098 -1878.511570 -1889.774101 -1733.541303
17817    gdb_17818                   CC1CN1C1CCC1       4.19041    1.340720    1.134480   1.1583   79.77 -0.2195  0.0831  0.3027  1130.4494  0.188948 -329.087332 -329.078982 -329.078038 -329.120410  31.566 -1928.032698 -1941.456998 -1953.312525 -1788.553135
17818    gdb_17819                   CC1CN1C1COC1       4.40466    1.334670    1.136230   2.8131   72.03 -0.2311  0.0768  0.3079  1085.9663  0.165160 -365.003936 -364.995729 -364.994785 -365.037365  29.740 -1739.367724 -1751.104025 -1761.773561 -1613.223355
17819    gdb_17820                   CC1NC1C1CCO1       3.89102    1.575420    1.356850   2.2627   71.71 -0.2395  0.0710  0.3105   984.6983  0.166187 -365.016028 -365.007978 -365.007034 -365.048952  29.575 -1746.955563 -1758.790383 -1769.459918 -1620.494302
17820    gdb_17821                   CC1OC1C1CCC1       4.45159    1.214500    1.073490   1.7937   75.79 -0.2552  0.0841  0.3393  1170.8759  0.176867 -348.978295 -348.969967 -348.969023 -349.011681  30.818 -1871.881937 -1884.431490 -1895.694021 -1739.333211
17821    gdb_17822                   CC1OC1C1CCO1       3.94815    1.604610    1.379220   1.6129   68.02 -0.2479  0.0750  0.3229   958.9999  0.153285 -384.900161 -384.892162 -384.891217 -384.933180  28.865 -1686.518916 -1697.497186 -1707.573098 -1566.854832
17822    gdb_17823                   CC1OC1C1COC1       4.74358    1.209620    1.078220   2.1262   68.03 -0.2488  0.0797  0.3286  1122.6915  0.152983 -384.895566 -384.887320 -384.886376 -384.929693  29.008 -1683.635512 -1694.458788 -1704.535327 -1564.666709
17823    gdb_17824                   CN1CC1C1CCC1       4.34331    1.272220    1.094790   1.2559   79.64 -0.2194  0.0824  0.3018  1156.5337  0.189191 -329.082391 -329.074039 -329.073095 -329.115528  31.395 -1924.932176 -1938.355221 -1950.210748 -1785.489636
17824    gdb_17825                   CN1CC1C1CCO1       4.56309    1.314490    1.134560   1.6442   72.41 -0.2233  0.0720  0.2953  1094.6800  0.165385 -365.003561 -364.995382 -364.994438 -365.036842  29.689 -1739.132408 -1750.886279 -1761.555815 -1612.895168
17825    gdb_17826                   CN1CC1C1COC1       4.57268    1.265270    1.095460   1.7607   71.86 -0.2290  0.0769  0.3059  1111.7605  0.165403 -364.999739 -364.991518 -364.990573 -365.033251  29.574 -1736.734069 -1748.461585 -1759.130493 -1610.641783
17826    gdb_17827                   OC1CC1C1CCC1       4.26947    1.259080    1.095530   1.3927   75.80 -0.2502  0.0810  0.3312  1141.4884  0.177436 -348.973643 -348.965470 -348.964526 -349.006584  31.096 -1868.962765 -1881.609582 -1892.872113 -1736.134798
17827    gdb_17828                   OC1CC1C1CCO1       3.95825    1.610390    1.379980   3.3001   67.36 -0.2262  0.0668  0.2929   944.2220  0.154282 -384.899212 -384.891573 -384.890629 -384.931612  28.763 -1685.923410 -1697.127583 -1707.204123 -1565.870898
17828    gdb_17829                   OC1CC1C1COC1       4.50434    1.254680    1.094700   3.2151   67.97 -0.2382  0.0744  0.3126  1095.2033  0.153650 -384.891849 -384.883795 -384.882850 -384.925207  29.268 -1681.303061 -1692.246818 -1702.322730 -1561.851703
17829    gdb_17830                CC(=O)C1C2CCC12       4.16680    1.606220    1.422510   2.5755   72.68 -0.2303 -0.0097  0.2206   947.7857  0.153578 -347.795859 -347.788103 -347.787158 -347.828430  29.074 -1757.744325 -1768.875707 -1778.951619 -1638.055141
17830    gdb_17831                CC(=O)C1C2CCN12       4.26103    1.650960    1.454900   1.8575   69.59 -0.2377 -0.0244  0.2133   915.8624  0.141852 -363.830823 -363.823213 -363.822269 -363.863201  28.238 -1631.080379 -1641.414197 -1650.897740 -1517.647459
17831    gdb_17832                CC(=O)C1C2COC12       4.29680    1.638960    1.463960   3.4383   65.74 -0.2319 -0.0126  0.2193   900.2696  0.129377 -383.708911 -383.701379 -383.700435 -383.741284  27.519 -1566.850440 -1576.344651 -1585.235199 -1460.151947
17832    gdb_17833                CC(=O)N1C2CCC12       4.85985    1.462160    1.220920   3.3746   70.62 -0.2330  0.0111  0.2441  1004.7767  0.141364 -363.846878 -363.838999 -363.838055 -363.879688  28.537 -1641.155036 -1651.320054 -1660.803597 -1527.993200
17833    gdb_17834                NC(=O)C1C2CCC12       4.21116    1.651750    1.451600   3.2820   68.95 -0.2342  0.0295  0.2637   906.0889  0.143356 -363.866652 -363.859045 -363.858101 -363.898862  28.743 -1653.563399 -1663.899099 -1673.382643 -1540.025058
17834    gdb_17835                NC(=O)C1C2CCN12       4.30437    1.702150    1.487570   2.4274   65.63 -0.2339  0.0120  0.2459   873.6059  0.131827 -379.902027 -379.894661 -379.893716 -379.933902  27.793 -1527.157358 -1536.755108 -1545.645028 -1419.786176
17835    gdb_17836                NC(=O)C1C2COC12       4.24078    1.721810    1.493650   3.1151   61.05 -0.2361  0.0273  0.2635   847.4247  0.119937 -399.783060 -399.776130 -399.775185 -399.814429  26.436 -1464.775433 -1473.758225 -1482.055149 -1363.824296
17836    gdb_17837                NC(=O)N1C2CCC12       5.15025    1.476210    1.248920   3.0395   66.07 -0.2311  0.0364  0.2674   965.4998  0.131419 -379.913049 -379.905693 -379.904749 -379.945010  27.817 -1534.073762 -1543.677788 -1552.568335 -1426.756546
17837    gdb_17838        [O-]C(=O)C1C2C[NH2+]C12       4.19301    1.763020    1.534000   6.5074   60.71 -0.2424  0.0231  0.2655   834.0340  0.120897 -399.785525 -399.779060 -399.778116 -399.816312  24.894 -1466.322243 -1475.596826 -1483.894378 -1365.005895
17838    gdb_17839                 CC(C)C1C2CCC12       3.48131    1.496210    1.326400   0.2314   81.42 -0.2463  0.0862  0.3325  1065.4608  0.200614 -313.047556 -313.039074 -313.038130 -313.080372  32.805 -2051.677071 -2065.907720 -2078.356244 -1905.655727
17839    gdb_17840                 CC(C)C1C2COC12       3.63415    1.518230    1.350150   1.5404   74.31 -0.2318  0.0782  0.3100  1019.0736  0.176498 -348.963053 -348.954803 -348.953858 -348.995791  31.223 -1862.317445 -1874.915943 -1886.177847 -1729.362093
17840    gdb_17841                 CC(O)C1C2CCC12       3.60591    1.506130    1.347250   1.5655   74.40 -0.2442  0.0779  0.3221  1017.1013  0.176976 -348.972067 -348.963718 -348.962773 -349.005154  31.710 -1867.973811 -1880.510186 -1891.772090 -1735.237460
17841    gdb_17842                 CC(O)C1C2CCN12       3.72846    1.564790    1.393810   1.6368   70.67 -0.2304  0.0728  0.3032   975.9575  0.165422 -365.009412 -365.001207 -365.000263 -365.042086  30.852 -1742.803964 -1754.541519 -1765.211055 -1616.185825
17842    gdb_17843                 CC(O)C1C2COC12       3.88049    1.681690    1.499950   2.4817   67.20 -0.2416  0.0654  0.3070   912.4912  0.154015 -384.888542 -384.881020 -384.880075 -384.920266  29.188 -1679.227889 -1690.505481 -1700.581393 -1558.751181
17843    gdb_17844               C1CC2(C1)C1CC2C1       4.38209    1.812390    1.565150   0.1125   78.97 -0.2776  0.0955  0.3731   894.9607  0.179188 -311.807365 -311.800616 -311.799672 -311.838139  27.725 -1901.297677 -1914.838693 -1926.101225 -1767.365921
17844    gdb_17845               C1CC2(C1)C1CC2O1       4.55416    1.811090    1.561620   1.9049   71.57 -0.2306  0.0847  0.3153   863.8715  0.154498 -347.718879 -347.712202 -347.711257 -347.749671  26.753 -1709.438682 -1721.247147 -1731.323059 -1588.633160
17845    gdb_17846               C1CC2(O1)C1CC2C1       4.59254    1.895660    1.628800   1.5507   71.80 -0.2353  0.0984  0.3337   841.4653  0.155549 -347.736865 -347.730348 -347.729404 -347.767594  26.038 -1720.725059 -1732.633925 -1742.710465 -1599.880004
17846    gdb_17847               C1CC2(O1)C1CC2O1       4.80142    1.881390    1.616350   3.4295   64.54 -0.2359  0.0750  0.3109   814.2327  0.130681 -383.643221 -383.636785 -383.635841 -383.673914  25.079 -1525.629374 -1535.811335 -1544.701882 -1417.876666
17847    gdb_17848               O1CC2(C1)C1CC2C1       4.62416    1.797080    1.556040   1.9186   71.38 -0.2420  0.0779  0.3198   858.3303  0.155486 -347.725741 -347.719193 -347.718249 -347.756542  25.880 -1713.744649 -1725.634062 -1735.710602 -1592.944774
17848    gdb_17849               O1CC2(C1)C1CC2O1       4.82076    1.790310    1.547990   1.8710   64.11 -0.2432  0.0731  0.3162   828.7610  0.130758 -383.635809 -383.629324 -383.628380 -383.666676  24.911 -1520.978277 -1531.129490 -1540.020038 -1413.334756
17849    gdb_17850                 C1C2CN1C21COC1       4.76286    1.856890    1.610270   2.4613   67.86 -0.2377  0.0694  0.3071   823.9647  0.143735 -363.752075 -363.745666 -363.744722 -363.782652  25.155 -1581.665300 -1592.752756 -1602.236300 -1467.102237
17850    gdb_17851               C1CC2(C1)C1CCC21       4.61634    1.577510    1.485650   0.1396   78.80 -0.2405  0.0925  0.3331   948.7305  0.178643 -311.827701 -311.820494 -311.819549 -311.859170  28.589 -1914.058700 -1927.312317 -1938.574221 -1780.563063
17851    gdb_17852               C1CC2(C1)C1COC21       4.86923    1.609330    1.503750   1.6257   71.79 -0.2273  0.0785  0.3058   903.0501  0.154708 -347.741927 -347.735008 -347.734064 -347.773097  26.969 -1723.901510 -1735.558117 -1745.634657 -1603.333186
17852    gdb_17853               C1CC2(O1)C1CCC21       4.90797    1.605200    1.522480   1.5136   71.45 -0.2203  0.0755  0.2958   902.0656  0.154725 -347.748563 -347.741569 -347.740625 -347.779901  27.061 -1728.065660 -1739.675204 -1749.751743 -1607.602757
17853    gdb_17854               C1CC2(O1)C1COC21       5.19619    1.630540    1.533850   1.4221   64.31 -0.2155  0.0578  0.2734   858.9989  0.130705 -383.660410 -383.653681 -383.652736 -383.691569  25.465 -1536.415626 -1546.413727 -1555.303647 -1428.955337
17854    gdb_17855                 C1CC2C1C21COC1       4.86696    1.563680    1.478780   2.0734   71.25 -0.2401  0.0735  0.3137   911.5080  0.155000 -347.744650 -347.737703 -347.736759 -347.775893  26.740 -1725.610217 -1737.249254 -1747.325793 -1605.087701
17855    gdb_17856                 C1CN2C1C21COC1       4.99353    1.622140    1.526360   2.2675   67.61 -0.2370  0.0678  0.3048   875.5635  0.143299 -363.784492 -363.777709 -363.776765 -363.815511  25.946 -1602.007259 -1612.860027 -1622.343571 -1487.721555
17856    gdb_17857                 C1OC2C1C21COC1       5.17142    1.582090    1.487010   2.2141   64.22 -0.2367  0.0665  0.3032   869.8168  0.130965 -383.657125 -383.650426 -383.649481 -383.688253  25.146 -1534.354259 -1544.371185 -1553.261105 -1426.874517
17857    gdb_17858                 CC1CC11C2CC1C2       4.05800    1.712870    1.499390   0.0963   80.03 -0.2568  0.0958  0.3526   938.7480  0.177901 -311.802139 -311.794828 -311.793884 -311.833301  29.404 -1898.018315 -1911.206671 -1922.469203 -1764.330032
17858    gdb_17859                 CC1CC11C2CC1O2       4.20722    1.695340    1.483410   2.0227   72.49 -0.2300  0.0854  0.3154   911.4044  0.153290 -347.711145 -347.703924 -347.702979 -347.742330  28.381 -1704.585528 -1716.052627 -1726.128539 -1584.026616
17859    gdb_17860                 CC1NC11C2CC1O2       4.43914    1.671540    1.482850   2.7041   69.00 -0.2341  0.0778  0.3120   897.3192  0.141895 -363.755734 -363.748669 -363.747724 -363.786797  27.598 -1583.961355 -1594.637166 -1604.120082 -1469.703262
17860    gdb_17861                 CC1OC11C2CC1C2       4.40375    1.691570    1.519920   1.7358   72.45 -0.2518  0.1010  0.3528   904.8825  0.153988 -347.734813 -347.727758 -347.726814 -347.765794  27.868 -1719.437411 -1731.008677 -1741.085216 -1598.750487
17861    gdb_17862                 CC1OC11C2CC1O2       4.58314    1.673520    1.503290   3.3210   65.12 -0.2422  0.0765  0.3187   878.4958  0.129198 -383.640529 -383.633565 -383.632621 -383.671527  26.857 -1523.940119 -1533.790756 -1542.681303 -1416.378802
17862    gdb_17863                 CN1CC11C2CC1O2       4.32108    1.792390    1.557080   1.6252   69.12 -0.2351  0.0807  0.3158   863.0489  0.141602 -363.745546 -363.738514 -363.737570 -363.776501  27.412 -1577.568294 -1588.264812 -1597.748356 -1463.242429
17863    gdb_17864                 OC1CC11C2CC1C2       4.18507    1.727490    1.516280   1.4920   72.63 -0.2439  0.0697  0.3136   889.0198  0.154369 -347.722365 -347.715346 -347.714401 -347.753281  28.128 -1711.626179 -1723.220035 -1733.295947 -1590.898467
17864    gdb_17865                 OC1CC11C2CC1O2       4.31580    1.696450    1.486060   0.5565   65.13 -0.2279  0.0624  0.2903   866.8255  0.129330 -383.628618 -383.621465 -383.620520 -383.659912  27.441 -1516.465860 -1526.197897 -1535.087817 -1409.090285
17865    gdb_17866                 OC1CC11C2CN1C2       4.29069    1.761590    1.544640   2.3368   68.99 -0.2364  0.0582  0.2946   861.3346  0.142121 -363.746264 -363.739084 -363.738139 -363.777529  27.781 -1578.018845 -1588.622492 -1598.105408 -1463.887508
17866    gdb_17867                 O=C1C2CC1C=CC2       3.22129    2.184440    2.069570   2.8367   69.02 -0.2239 -0.0065  0.2174   757.9197  0.132778 -346.617241 -346.611044 -346.610100 -346.647303  25.001 -1646.002543 -1656.335106 -1665.225653 -1538.109900
17867    gdb_17868                 O=C1C2CC1N=CN2       3.47705    2.252840    2.134910   4.2731   61.77 -0.2170 -0.0210  0.1960   706.7110  0.109698 -378.716397 -378.710350 -378.709406 -378.746335  23.825 -1411.015482 -1419.663811 -1427.368367 -1315.799777
17868    gdb_17869                 O=C1C2CC1N=CO2       3.53213    2.276640    2.165280   2.7489   57.58 -0.2340 -0.0363  0.1977   687.7051  0.097348 -398.592367 -398.586552 -398.585608 -398.622206  22.482 -1345.456480 -1353.361838 -1360.473397 -1256.916215
17869    gdb_17870                 O=C1C2CC=CC1N2       3.38920    2.173110    2.024950   1.7161   66.00 -0.2298 -0.0088  0.2210   744.2516  0.121330 -362.652784 -362.646670 -362.645726 -362.682842  24.344 -1519.701924 -1529.197390 -1537.494941 -1418.184145
17870    gdb_17871                 O=C1C2CC=CC1O2       3.35843    2.219680    2.099020   2.2576   61.88 -0.2396 -0.0231  0.2165   721.8847  0.108380 -382.533576 -382.527559 -382.526615 -382.563574  23.649 -1457.168769 -1465.836551 -1473.541107 -1362.350904
17871    gdb_17872                  O=C1C2CC1CCC2       3.10723    2.070390    1.925050   2.9895   70.57 -0.2293 -0.0073  0.2220   813.1604  0.156825 -347.824114 -347.817492 -347.816548 -347.854678  26.505 -1775.474592 -1787.317569 -1797.394109 -1654.525997
17872    gdb_17873                  O=C1C2CC1COC2       3.35269    2.090900    1.973910   2.0687   64.16 -0.2390 -0.0152  0.2238   764.4206  0.132719 -383.741301 -383.734968 -383.734024 -383.771648  24.845 -1587.175456 -1597.422051 -1606.312598 -1479.205630
17873    gdb_17874                  O=C1C2CC1OCC2       3.27865    2.117560    1.970090   3.2898   63.92 -0.2245 -0.0205  0.2040   769.0420  0.132419 -383.734168 -383.727729 -383.726785 -383.764617  25.203 -1582.699435 -1592.879513 -1601.770061 -1474.793615
17874    gdb_17875                  O=C1C2CC1OCO2       3.48064    2.169660    2.029120   3.2227   56.96 -0.2309 -0.0335  0.1974   723.3151  0.108242 -419.648863 -419.642665 -419.641720 -419.679128  23.785 -1392.836547 -1401.390122 -1409.094050 -1297.930203
17875    gdb_17876                  O=C1C2CCCC1N2       3.29571    2.057850    1.874640   1.8538   67.53 -0.2371 -0.0088  0.2283   799.8772  0.145382 -363.862577 -363.856018 -363.855074 -363.893192  25.864 -1651.006299 -1661.999630 -1671.483173 -1536.467082
17876    gdb_17877                  O=C1C2CCCC1O2       3.26085    2.112730    1.949560   2.2259   63.44 -0.2480 -0.0209  0.2271   774.4859  0.132382 -383.744203 -383.737745 -383.736801 -383.774758  25.154 -1588.996488 -1599.164643 -1608.055191 -1481.157183
17877    gdb_17878                  O=C1C2CNCC1O2       3.41575    2.117330    1.989080   1.9218   60.51 -0.2374 -0.0227  0.2147   746.0023  0.121345 -399.780678 -399.774419 -399.773475 -399.811012  24.368 -1463.280707 -1472.684557 -1480.982108 -1361.680097
17878    gdb_17879                  O=C1C2COCC1N2       3.23280    2.133580    2.077840   2.1237   61.08 -0.2483 -0.0125  0.2358   742.9138  0.121271 -399.778742 -399.772524 -399.771580 -399.808996  24.224 -1462.065850 -1471.495427 -1479.792979 -1360.415039
17879    gdb_17880                  O=C1C2COCC1O2       3.42606    2.137350    2.010930   0.7849   57.23 -0.2595 -0.0306  0.2289   729.8490  0.107912 -419.654669 -419.648286 -419.647342 -419.685536  23.614 -1396.479864 -1404.917350 -1412.621905 -1301.951281
17880    gdb_17881                  CC1C2CC1C=CC2       3.63336    1.929640    1.726390   0.2211   78.89 -0.2282  0.0242  0.2524   873.5472  0.179782 -311.870820 -311.863926 -311.862982 -311.901264  28.599 -1941.116260 -1954.566288 -1965.828820 -1806.977426
17881    gdb_17882                  CC1C2CC1N=CO2       3.92684    2.026650    1.836780   2.0576   66.90 -0.2430  0.0178  0.2608   794.0906  0.144767 -363.858162 -363.851683 -363.850739 -363.888395  25.919 -1648.235847 -1659.279378 -1668.762922 -1533.456921
17882    gdb_17883                  CC1C2CC=CC1O2       2.82095    2.334540    2.169020   1.7523   70.87 -0.2321  0.0057  0.2379   781.8903  0.155664 -347.791965 -347.785268 -347.784324 -347.822322  27.194 -1755.300805 -1767.096719 -1777.173259 -1634.222316
17883    gdb_17884                  OC1C2CC1C=CC2       3.73293    1.978750    1.754040   1.1292   71.75 -0.2290  0.0203  0.2494   820.6661  0.156344 -347.796480 -347.789897 -347.788953 -347.826635  27.320 -1758.134008 -1770.001459 -1780.077998 -1636.928763
17884    gdb_17885                  OC1C2CC1N=CO2       4.05197    2.082910    1.867700   2.4472   59.77 -0.2440  0.0133  0.2572   741.5895  0.121192 -399.781250 -399.775078 -399.774134 -399.811154  24.690 -1463.639642 -1473.098085 -1481.395637 -1361.769204
17885    gdb_17886                  OC1C2CC=CC1O2       2.83386    2.456050    2.263730   1.5795   63.66 -0.2422 -0.0081  0.2341   727.7763  0.132563 -383.721571 -383.715354 -383.714410 -383.751482  25.528 -1574.794704 -1585.114089 -1594.004637 -1466.551284
17886    gdb_17887                   CC1C2CC1CCC2       3.46053    1.833840    1.620510   0.0778   80.68 -0.2678  0.0845  0.3523   935.0977  0.203814 -313.077874 -313.070587 -313.069643 -313.108771  30.030 -2070.701889 -2085.682411 -2098.130935 -1923.476355
17887    gdb_17888                   CC1C2CC1COC2       3.70902    1.852140    1.663070   1.3956   74.07 -0.2449  0.0895  0.3344   884.7420  0.179527 -348.996132 -348.989029 -348.988085 -349.026984  28.494 -1883.074815 -1896.393066 -1907.655598 -1748.935981
17888    gdb_17889                   CC1C2CC1OCC2       3.62657    1.885920    1.676580   1.3999   73.79 -0.2316  0.0868  0.3184   884.4176  0.179614 -348.994647 -348.987562 -348.986618 -349.025420  28.673 -1882.142964 -1895.472511 -1906.735042 -1747.954557
17889    gdb_17890                   CC1C2CC1OCO2       3.83790    1.934410    1.737220   1.6002   66.63 -0.2417  0.0893  0.3310   834.1901  0.155575 -384.915691 -384.908868 -384.907923 -384.946277  27.213 -1696.264131 -1707.980352 -1718.056264 -1575.073318
17890    gdb_17891                   CC1C2CCCC1O2       2.75161    2.132260    2.070840   1.7161   72.76 -0.2340  0.0786  0.3126   837.5491  0.180032 -349.001723 -348.994611 -348.993667 -349.032712  28.517 -1886.583218 -1899.895822 -1911.158353 -1752.530353
17891    gdb_17892                   CC1C2CN1CCO2       3.71865    1.957210    1.727230   0.2132   70.41 -0.2088  0.0809  0.2897   850.9924  0.167813 -365.022516 -365.015537 -365.014593 -365.053242  27.920 -1751.026841 -1763.533723 -1774.203259 -1623.186315
17892    gdb_17893                   CC1C2COCC1O2       2.72411    2.384380    2.141580   1.4215   66.47 -0.2335  0.0828  0.3163   780.5729  0.155593 -384.919946 -384.913078 -384.912134 -384.950598  27.064 -1698.934182 -1710.622164 -1720.698704 -1577.784784
17893    gdb_17894                   CN1C2CC1COC2       3.76752    1.949740    1.756050   1.7673   71.09 -0.2087  0.0841  0.2928   842.7129  0.167655 -365.027315 -365.020373 -365.019429 -365.057971  27.762 -1754.038257 -1766.568357 -1777.237892 -1626.153805
17894    gdb_17895                   OC1C2CC1CCC2       3.52660    1.852550    1.639150   1.6157   73.17 -0.2424  0.0727  0.3152   885.6097  0.180112 -349.001442 -348.994325 -348.993381 -349.032232  29.014 -1886.406888 -1899.716354 -1910.978886 -1752.229149
17895    gdb_17896                   OC1C2CC1COC2       3.83046    1.890300    1.685110   1.4842   66.90 -0.2499  0.0776  0.3275   831.4800  0.156035 -384.920808 -384.914014 -384.913070 -384.951347  27.251 -1699.475095 -1711.209513 -1721.286052 -1578.254788
17896    gdb_17897                   OC1C2CC1OCC2       3.73873    1.928820    1.701630   0.2344   66.55 -0.2294  0.0756  0.3051   830.6762  0.156194 -384.919268 -384.912515 -384.911571 -384.949702  27.381 -1698.508731 -1710.268877 -1720.345416 -1577.222536
17897    gdb_17898                   OC1C2CC1OCO2       3.95238    1.986410    1.769110   1.4043   59.38 -0.2425  0.0675  0.3100   779.5469  0.132156 -420.839796 -420.833305 -420.832361 -420.870018  25.918 -1512.306103 -1522.452923 -1531.343471 -1404.001814
17898    gdb_17899                   OC1C2CCCC1O2       2.80738    2.223600    2.151810   1.9421   65.96 -0.2362  0.0650  0.3013   783.1252  0.156316 -384.929968 -384.923093 -384.922149 -384.960670  27.380 -1705.223077 -1716.906667 -1726.983207 -1584.105055
17899    gdb_17900                   OC1C2COCC1N2       2.82986    2.322280    2.169620   3.4818   63.54 -0.2273  0.0611  0.2885   755.7439  0.144532 -400.958417 -400.951502 -400.950558 -400.989456  26.644 -1574.470909 -1585.240219 -1594.723762 -1459.941732
17900    gdb_17901                   OC1C2COCC1O2       2.77090    2.448900    2.207720   2.4703   59.85 -0.2336  0.0587  0.2923   734.4998  0.131581 -420.843231 -420.836341 -420.835397 -420.874179  26.073 -1514.461596 -1524.358040 -1533.248588 -1406.612879
17901    gdb_17902                O=C1C2C=CC1C=C2       3.13670    2.576470    2.334290   2.4327   66.04 -0.2472 -0.0037  0.2435   682.0412  0.109085 -345.415584 -345.409913 -345.408969 -345.445026  23.383 -1519.803580 -1528.689108 -1536.393663 -1424.892844
17902    gdb_17903                 O=C1C2CCC1C=C2       2.96148    2.420000    2.226320   2.7441   68.21 -0.2371 -0.0006  0.2366   733.3819  0.133385 -346.630064 -346.623973 -346.623029 -346.660032  24.638 -1654.049091 -1664.448170 -1673.338717 -1546.097462
17903    gdb_17904                 O=C1C2COC1C=C2       3.10522    2.492130    2.270440   2.5798   61.58 -0.2314 -0.0157  0.2158   691.1377  0.109075 -382.542998 -382.537155 -382.536211 -382.572762  23.194 -1463.081159 -1471.858128 -1479.562683 -1368.116457
17904    gdb_17905                  O=C1C2CCC1CC2       2.76187    2.296290    2.126060   2.8325   69.79 -0.2282 -0.0060  0.2223   786.7764  0.157572 -347.842982 -347.836501 -347.835557 -347.873518  25.918 -1787.314432 -1799.245888 -1809.322428 -1666.348267
17905    gdb_17906                  O=C1C2CCC1OC2       2.90133    2.355470    2.170610   2.5603   63.17 -0.2286 -0.0221  0.2065   743.0305  0.133041 -383.757604 -383.751301 -383.750357 -383.788012  24.627 -1597.405736 -1607.671155 -1616.561703 -1489.474188
17906    gdb_17907                  O=C1C2CNC1CN2       2.91730    2.370810    2.179950   2.5171   63.34 -0.2144 -0.0163  0.1981   737.6831  0.134485 -379.913255 -379.906920 -379.905976 -379.943642  24.903 -1534.203029 -1544.447741 -1553.338289 -1425.898113
17907    gdb_17908                  O=C1C2COC1CN2       2.97561    2.395120    2.193360   1.7274   59.98 -0.2179 -0.0248  0.1931   719.2662  0.121741 -399.791874 -399.785703 -399.784759 -399.822126  24.011 -1470.306298 -1479.765368 -1488.062920 -1368.654232
17908    gdb_17909                  O=C1C2COC1CO2       3.04300    2.417900    2.215220   1.4354   56.54 -0.2340 -0.0355  0.1985   700.6662  0.108721 -419.669096 -419.663040 -419.662096 -419.699271  23.220 -1405.532936 -1414.175618 -1421.880173 -1310.570117
17909    gdb_17910                  O=C1C2COC1OC2       3.04863    2.431370    2.226700   2.6540   56.17 -0.2377 -0.0312  0.2065   698.5905  0.109304 -419.679793 -419.673850 -419.672906 -419.709865  22.881 -1412.245400 -1420.958990 -1428.663545 -1317.217947
17910    gdb_17911                 CC1C2C=CC1C=C2       3.33351    2.260530    2.142390   0.0474   74.66 -0.2182 -0.0008  0.2175   769.9875  0.156062 -310.659142 -310.652791 -310.651847 -310.688972  26.999 -1808.629030 -1820.642690 -1830.719229 -1687.475867
17911    gdb_17912                 OC1C2C=CC1C=C2       3.37648    2.339140    2.212790   1.4585   67.83 -0.2322 -0.0085  0.2237   718.4626  0.133054 -346.591440 -346.585586 -346.584642 -346.620841  25.253 -1629.812183 -1640.359982 -1649.250529 -1521.504757
17912    gdb_17913                  CC1C2CCC1C=C2       3.13184    2.166930    2.082180   0.1925   77.78 -0.2316  0.0263  0.2579   814.2747  0.180402 -311.884230 -311.877521 -311.876577 -311.914470  28.187 -1949.531156 -1963.097273 -1974.359805 -1815.264310
17913    gdb_17914                  CC1C2COC1C=C2       3.33248    2.227230    2.136020   1.4816   70.75 -0.2368  0.0111  0.2480   768.9292  0.156234 -347.803327 -347.796815 -347.795871 -347.833498  26.720 -1762.430563 -1774.342566 -1784.419105 -1641.235357
17914    gdb_17915                  OC1C2CCC1C=C2       3.16323    2.232590    2.138050   1.5664   70.55 -0.2403  0.0201  0.2604   764.9042  0.156844 -347.812246 -347.805751 -347.804806 -347.842320  27.042 -1768.027315 -1779.949986 -1790.025898 -1646.771241
17915    gdb_17916                  OC1C2COC1C=C2       3.39729    2.300460    2.213600   1.4634   63.57 -0.2447  0.0029  0.2476   716.5156  0.133224 -383.732997 -383.726997 -383.726053 -383.762651  25.046 -1581.964622 -1592.420177 -1601.310724 -1473.559932
17916    gdb_17917                   CC1C2CCC1CC2       2.90563    2.056750    1.982830   0.1017   79.83 -0.2827  0.0761  0.3588   873.2983  0.204491 -313.101309 -313.094204 -313.093260 -313.132049  29.505 -2085.407562 -2100.502291 -2112.950815 -1938.083509
17917    gdb_17918                   CC1C2CCC1OC2       3.03633    2.122860    2.026220   1.6466   72.93 -0.2336  0.0792  0.3128   826.1629  0.180369 -349.021992 -349.015131 -349.014187 -349.052545  28.033 -1899.302198 -1912.772306 -1924.034838 -1764.975739
17918    gdb_17919                   CC1C2COC1CO2       3.22495    2.179910    2.077980   1.4095   66.10 -0.2414  0.0868  0.3283   780.4041  0.156200 -384.941512 -384.934859 -384.933915 -384.971961  26.560 -1712.467041 -1724.289938 -1734.366478 -1591.190259
17919    gdb_17920                   CC1C2COC1OC2       3.22372    2.186530    2.084950   2.4928   65.75 -0.2472  0.0841  0.3314   779.6342  0.156524 -384.949535 -384.942932 -384.941988 -384.979973  26.345 -1717.501546 -1729.355818 -1739.432358 -1596.217861
17920    gdb_17921                   OC1C2CCC1CC2       2.94773    2.104750    2.029310   1.5358   72.25 -0.2475  0.0625  0.3100   823.7608  0.180852 -349.026676 -349.019727 -349.018783 -349.057325  28.470 -1902.241450 -1915.656338 -1926.918869 -1767.975232
17921    gdb_17922                   OC1C2CCC1OC2       3.11501    2.179000    2.099480   0.9586   65.81 -0.2349  0.0658  0.3007   773.1923  0.156820 -384.947041 -384.940430 -384.939486 -384.977366  26.834 -1715.936538 -1727.785791 -1737.862330 -1594.581945
17922    gdb_17923                   OC1C2COC1CO2       3.27433    2.239900    2.139250   2.0410   59.13 -0.2428  0.0612  0.3041   731.5730  0.132496 -420.862928 -420.856524 -420.855580 -420.893123  25.407 -1526.821641 -1537.023055 -1545.913602 -1418.500410
17923    gdb_17924                   OC1C2COC1OC2       3.30319    2.245160    2.154830   1.6715   58.32 -0.2510  0.0778  0.3288   727.3522  0.133328 -420.874571 -420.868419 -420.867475 -420.904546  24.859 -1534.127728 -1544.487274 -1553.377822 -1425.668445
17924    gdb_17925                 CC12C3CC1CC2C3       2.74886    2.286690    2.286300   0.3286   77.92 -0.2500  0.0868  0.3369   808.7068  0.179038 -311.838802 -311.831965 -311.831021 -311.869170  28.294 -1921.024677 -1934.510473 -1945.773005 -1786.838153
17925    gdb_17926                 CC12C3CC1OC2C3       2.88844    2.328810    2.322190   1.8855   70.76 -0.2340  0.0781  0.3121   767.6264  0.154992 -347.762228 -347.755627 -347.754683 -347.792484  26.783 -1736.640570 -1748.496725 -1758.573265 -1615.498703
17926    gdb_17927                 CC12C3CN1CC2O3       2.99073    2.414450    2.380850   0.9827   67.17 -0.2104  0.0635  0.2739   736.8133  0.143259 -363.793966 -363.787517 -363.786573 -363.824098  25.938 -1607.952279 -1619.014636 -1628.498179 -1493.109975
17927    gdb_17928                 OC12C3CC1CC2C3       2.77500    2.344230    2.343740   1.2110   70.39 -0.2302  0.0747  0.3049   762.0581  0.155449 -347.762379 -347.755828 -347.754884 -347.792482  27.171 -1736.735324 -1748.622854 -1758.699394 -1615.497448
17928    gdb_17929                 OC12C3CC1OC2C3       2.91695    2.387970    2.382940   0.8521   63.38 -0.2416  0.0629  0.3045   720.8017  0.131526 -383.685112 -383.678877 -383.677933 -383.714995  25.529 -1551.916353 -1562.224444 -1571.114991 -1443.655363
17929    gdb_17930                CC12C3CC1=CCC23       3.15374    2.436980    1.982460   0.8432   78.67 -0.2054 -0.0276  0.1778   787.3363  0.154341 -310.573490 -310.566737 -310.565793 -310.603824  27.461 -1754.881629 -1766.643030 -1776.719570 -1634.044731
17930    gdb_17931                CC12C3CC=C1CN23       3.36068    2.422400    2.017850   0.7808   75.25 -0.2068 -0.0340  0.1728   762.5260  0.142514 -326.610451 -326.603766 -326.602822 -326.640718  26.882 -1629.470818 -1640.385710 -1649.869253 -1514.969251
17931    gdb_17932                CC12C3CN=C1OC23       3.30655    2.489020    2.025090   3.8759   65.69 -0.2154 -0.0545  0.1608   732.4331  0.117532 -362.525854 -362.519212 -362.518268 -362.556224  25.938 -1440.052206 -1449.216348 -1457.513899 -1338.730211
17932    gdb_17933                NC12C3CN=C1OC23       3.36348    2.528530    2.021150   3.2135   62.10 -0.2083 -0.0562  0.1521   707.6134  0.106709 -378.568780 -378.562351 -378.561407 -378.598834  25.593 -1318.384486 -1326.793107 -1334.497662 -1223.241572
17933    gdb_17934                OC12C3CC1=CCC23       3.16726    2.520700    2.018290   1.2579   71.27 -0.2108 -0.0369  0.1739   740.6563  0.130709 -346.493152 -346.486722 -346.485777 -346.523136  26.329 -1568.135578 -1578.321932 -1587.211852 -1460.193990
17934    gdb_17935                OC12C3CN=C1NC23       3.28473    2.568570    2.018420   3.2194   62.89 -0.2197 -0.0591  0.1605   704.4072  0.106821 -378.565421 -378.559149 -378.558205 -378.595319  25.182 -1316.276684 -1324.783823 -1332.488379 -1221.035878
17935    gdb_17936                OC12C3CN=C1OC23       3.33570    2.577090    2.037400   2.9472   58.62 -0.2177 -0.0620  0.1557   687.8951  0.093877 -398.444202 -398.437940 -398.436996 -398.474113  24.814 -1252.481609 -1260.106470 -1267.218030 -1163.986524
17936    gdb_17937                CC12C3CC1C=CC23       3.27396    2.316050    2.089760   0.5465   75.62 -0.2162  0.0214  0.2377   776.6948  0.155630 -310.646914 -310.640405 -310.639461 -310.677010  26.933 -1800.955850 -1812.870363 -1822.946903 -1679.969605
17937    gdb_17938                CC12C3OC1C=CC23       3.41823    2.363210    2.117960   1.7388   68.27 -0.2225  0.0024  0.2249   738.5237  0.131234 -346.561722 -346.555395 -346.554450 -346.591732  25.694 -1611.163870 -1621.414858 -1630.304778 -1503.238598
17938    gdb_17939                OC12C3CC1C=CC23       3.34762    2.362890    2.121420   0.8625   68.30 -0.2200  0.0186  0.2386   730.1648  0.132161 -346.569425 -346.563318 -346.562373 -346.599087  25.689 -1615.997572 -1626.386611 -1635.276531 -1507.853926
17939    gdb_17940                OC12C3NC1C=CC23       3.44607    2.397250    2.134640   1.9203   65.41 -0.2199  0.0075  0.2274   708.0673  0.120668 -362.610707 -362.604696 -362.603752 -362.640294  25.107 -1493.298228 -1502.858327 -1511.155879 -1391.484892
17940    gdb_17941                OC12C3OC1C=CC23       3.48771    2.418500    2.145890   2.2170   61.23 -0.2295 -0.0028  0.2267   692.4907  0.107683 -382.483028 -382.477086 -382.476142 -382.512600  24.513 -1425.449444 -1434.164289 -1441.868845 -1330.364261
17941    gdb_17942                 CC12C3CC1CCC23       3.06526    2.171770    2.018080   0.3331   77.64 -0.2389  0.0903  0.3293   831.2607  0.179671 -311.861715 -311.854806 -311.853861 -311.892262  28.312 -1935.402791 -1948.843406 -1960.105310 -1801.328590
17942    gdb_17943                 CC12C3CC1COC23       3.19032    2.252040    2.066670   1.7372   70.51 -0.2219  0.0950  0.3169   784.4065  0.155544 -347.778847 -347.772180 -347.771236 -347.809248  26.774 -1747.069142 -1758.883882 -1768.960421 -1626.018264
17943    gdb_17944                 CC12C3CC1OCC23       3.19594    2.241490    2.058910   1.6640   70.57 -0.2326  0.0933  0.3259   786.4631  0.155689 -347.781485 -347.774824 -347.773880 -347.811888  26.751 -1748.724511 -1760.543015 -1770.619555 -1627.674887
17944    gdb_17945                 CC12C3CCC1OC23       3.22185    2.202170    2.057020   1.8233   70.20 -0.2197  0.0895  0.3092   790.9168  0.155444 -347.778944 -347.772233 -347.771289 -347.809421  26.896 -1747.130011 -1758.917140 -1768.993679 -1626.126823
17945    gdb_17946                 CC12C3COC1CN23       3.39504    2.222770    2.101090   0.8347   66.77 -0.2290  0.0897  0.3187   762.3250  0.143872 -363.818953 -363.812413 -363.811469 -363.849254  25.994 -1623.631847 -1634.637100 -1644.120643 -1508.895591
17946    gdb_17947                 CC12C3OC1COC23       3.33693    2.288420    2.093220   2.3816   63.21 -0.2149  0.0733  0.2882   746.8404  0.131174 -383.690675 -383.684217 -383.683272 -383.720999  25.355 -1555.407186 -1565.575342 -1574.465262 -1447.422927
17947    gdb_17948                 OC12C3CC1CCC23       3.12780    2.211990    2.048530   1.3291   70.02 -0.2360  0.0760  0.3119   783.9764  0.156043 -347.782091 -347.775503 -347.774559 -347.812299  27.194 -1749.104781 -1760.969094 -1771.045634 -1627.932794
17948    gdb_17949                 OC12C3CC1COC23       3.25492    2.296310    2.099680   1.0367   62.99 -0.2213  0.0703  0.2916   737.2545  0.131864 -383.698610 -383.692257 -383.691313 -383.728680  25.670 -1560.386470 -1570.620514 -1579.511062 -1452.242824
17949    gdb_17950                 OC12C3CC1OCC23       3.26602    2.282450    2.090700   1.1459   62.98 -0.2270  0.0735  0.3006   739.3998  0.132058 -383.701023 -383.694711 -383.693767 -383.731043  25.603 -1561.900649 -1572.160421 -1581.050969 -1453.725627
17950    gdb_17951                 OC12C3CCC1OC23       3.24822    2.266990    2.097530   0.8729   62.81 -0.2215  0.0701  0.2916   742.4748  0.131979 -383.699110 -383.692827 -383.691883 -383.729121  25.605 -1560.700224 -1570.978194 -1579.868742 -1452.519555
17951    gdb_17952                 OC12C3NC1COC23       3.35934    2.316920    2.127420   1.6578   59.45 -0.2086  0.0665  0.2751   714.0016  0.120582 -399.735587 -399.729413 -399.728469 -399.765520  24.804 -1434.985699 -1444.442887 -1452.740438 -1333.133458
17952    gdb_17953                 OC12C3OC1COC23       3.39180    2.341310    2.127190   2.1787   55.90 -0.2197  0.0604  0.2801   699.7462  0.107495 -419.609618 -419.603505 -419.602561 -419.639548  24.224 -1368.209956 -1376.816869 -1384.521425 -1273.093397
17953    gdb_17954                 C1=CC=CC=CC=C1       2.69470    2.694690    1.505880   0.0000   80.60 -0.2046 -0.0464  0.1583   845.6884  0.132277 -309.473909 -309.467162 -309.466218 -309.504417  26.578 -1692.736275 -1702.724336 -1711.614884 -1585.379526
17954    gdb_17955                  C1C=CCC=CC=C1       2.60734    2.506760    1.436510   0.1969   81.13 -0.2130 -0.0278  0.1852   899.4882  0.156361 -310.667346 -310.660186 -310.659242 -310.699001  27.969 -1813.777114 -1825.283119 -1835.359659 -1693.769155
17955    gdb_17956                  C1CC=CC=CC=C1       2.69435    2.414960    1.415790   0.4819   83.78 -0.2089 -0.0305  0.1784   907.6068  0.156575 -310.678807 -310.671825 -310.670881 -310.709743  27.655 -1820.968995 -1832.586696 -1842.663236 -1700.509857
17956    gdb_17957                   C1CC=CCC=CC1       2.46121    2.399910    1.369120   0.2958   80.96 -0.2250  0.0065  0.2314   954.6381  0.179775 -311.874196 -311.866806 -311.865861 -311.905395  29.650 -1943.234731 -1956.373514 -1967.635418 -1809.569666
17957    gdb_17958                   C1COC=NCC=C1       2.72909    2.543350    1.472420   2.2119   69.98 -0.2397 -0.0067  0.2330   858.4269  0.144153 -363.853658 -363.846600 -363.845656 -363.884718  27.121 -1645.409547 -1656.089750 -1665.573293 -1531.149570
17958    gdb_17959                   C1C=CCOCC=C1       2.54351    2.542330    1.423950   1.3261   73.74 -0.2390 -0.0101  0.2290   895.8964  0.155747 -347.786283 -347.779170 -347.778226 -347.817296  28.048 -1751.735299 -1763.270170 -1773.346709 -1631.068456
17959    gdb_17960                   C1CC=CCCC=C1       2.58478    2.256860    1.412540   0.1534   81.62 -0.2339  0.0250  0.2589   950.6919  0.179883 -311.874747 -311.867294 -311.866350 -311.906280  29.543 -1943.580488 -1956.679739 -1967.942270 -1810.125012
17960    gdb_17961                   C1CN=COCC=C1       2.89805    2.435660    1.561650   1.6938   70.83 -0.2417  0.0115  0.2532   841.9517  0.143980 -363.855492 -363.848471 -363.847527 -363.886570  27.043 -1646.560398 -1657.263819 -1666.747363 -1532.311717
17961    gdb_17962                   C1COCC=CC=C1       2.64426    2.511510    1.501440   1.1307   76.53 -0.2185 -0.0137  0.2048   877.5218  0.155894 -347.800239 -347.793203 -347.792259 -347.831161  27.739 -1760.492815 -1772.076003 -1782.152543 -1639.768868
17962    gdb_17963                   C1CCC=CC=CC1       2.51559    2.378470    1.435700   0.4863   83.06 -0.2151 -0.0093  0.2059   936.9867  0.180062 -311.882786 -311.875478 -311.874534 -311.913902  29.347 -1948.625033 -1961.815272 -1973.077804 -1814.907885
17963    gdb_17964                    C1COCOCC=C1       2.65515    2.434600    1.464530   2.1356   69.10 -0.2465  0.0057  0.2522   882.1907  0.155911 -384.925663 -384.918556 -384.917612 -384.956739  27.736 -1702.521651 -1714.059659 -1724.136198 -1581.638317
17964    gdb_17965                    C1CCOCC=CC1       2.55595    2.274980    1.396840   1.3518   75.85 -0.2366  0.0101  0.2467   944.0479  0.179577 -348.999821 -348.992348 -348.991403 -349.031206  29.553 -1885.389696 -1898.475769 -1909.737673 -1751.585324
17965    gdb_17966                    C1CCCC=CCC1       2.43417    2.205650    1.352190   0.2915   83.00 -0.2339  0.0253  0.2592  1001.1092  0.203538 -313.085473 -313.077743 -313.076799 -313.117008  31.111 -2075.470330 -2090.172866 -2102.621389 -1928.645146
17966    gdb_17967                    C1CCN=COCC1       2.63553    2.409720    1.464850   2.2701   71.91 -0.2486  0.0098  0.2584   900.1474  0.167977 -365.066910 -365.059556 -365.058612 -365.098253  28.498 -1778.884476 -1791.156042 -1801.825578 -1651.431123
17967    gdb_17968                    C1COCCOC=N1       2.75883    2.348070    1.413690   1.4003   65.62 -0.2383  0.0200  0.2583   877.4635  0.144193 -400.983067 -400.975824 -400.974879 -401.014867  26.994 -1589.939006 -1600.502493 -1609.985409 -1475.887363
17968    gdb_17969                    C1COCC=CCO1       2.71364    2.334260    1.449900   0.9267   68.77 -0.2368 -0.0062  0.2306   884.8423  0.155718 -384.913462 -384.906275 -384.905330 -384.944591  27.962 -1694.865413 -1706.353221 -1716.429133 -1574.015338
17969    gdb_17970                    C1CC=CCCOC1       2.53135    2.353520    1.415730   1.0795   76.66 -0.2358  0.0228  0.2586   937.9787  0.179429 -349.004813 -348.997377 -348.996433 -349.036092  29.531 -1888.522221 -1901.631512 -1912.894043 -1754.651333
17970    gdb_17971                    C1CN=COCOC1       2.77121    2.538180    1.530590   1.8529   65.24 -0.2524  0.0053  0.2576   840.9667  0.144274 -400.993101 -400.986103 -400.985159 -401.024122  26.744 -1596.235431 -1606.952658 -1616.436201 -1481.694959
17971    gdb_17972                     C1CCCCCCC1       2.24434    2.130500    1.295790   0.0427   83.98 -0.2840  0.0785  0.3625  1064.7482  0.227422 -314.288168 -314.280069 -314.279125 -314.320104  32.614 -2202.320647 -2218.568737 -2232.203253 -2042.376133
17972    gdb_17973                     C1CCCOCCC1       2.41185    2.232990    1.375940   1.1173   77.69 -0.2373  0.0842  0.3215   991.0755  0.203465 -350.211153 -350.203384 -350.202440 -350.242751  30.960 -2017.659808 -2032.337244 -2044.785767 -1870.618134
17973    gdb_17974                     C1CCOCCOC1       2.47791    2.257330    1.377410   1.0802   70.62 -0.2371  0.0793  0.3164   949.2051  0.179278 -386.121208 -386.113508 -386.112564 -386.153178  29.591 -1824.885278 -1837.828279 -1849.090810 -1691.191976
17974    gdb_17975                     C1CCOCOCC1       2.59367    2.284200    1.408750   0.7727   71.01 -0.2548  0.0903  0.3451   937.0511  0.179711 -386.139947 -386.132381 -386.131436 -386.171598  29.273 -1836.644169 -1849.671256 -1860.933160 -1702.750692
17975    gdb_17976                     C1COCCCOC1       2.51273    2.299840    1.409160   1.1160   70.89 -0.2389  0.0765  0.3155   938.2940  0.179400 -386.127688 -386.120043 -386.119099 -386.159556  29.448 -1828.951537 -1841.929050 -1853.191582 -1695.194228
17976    gdb_17977                     C1COCOCCO1       2.68718    2.438120    1.505680   0.7667   64.62 -0.2421  0.0962  0.3382   868.0675  0.155712 -422.057592 -422.050379 -422.049435 -422.088869  27.599 -1648.632433 -1660.103297 -1670.179837 -1527.619205
17977    gdb_17978                  C#CC1CC2CCC12       3.96831    1.660450    1.426510   0.7548   76.97 -0.2521  0.0483  0.3005   929.6566  0.154271 -310.608893 -310.601532 -310.600588 -310.640634  28.795 -1777.097330 -1788.477206 -1798.553746 -1657.143337
17978    gdb_17979                  C#CC1CC2COC12       3.99525    1.763070    1.495130   2.1321   70.07 -0.2410  0.0438  0.2848   872.7658  0.130369 -346.529488 -346.522360 -346.521416 -346.561205  27.050 -1590.936745 -1600.685098 -1609.575645 -1484.082630
17979    gdb_17980                  C#CC1CC2OCC12       3.95086    1.747530    1.498110   1.6549   69.71 -0.2437  0.0412  0.2849   870.3742  0.130399 -346.530544 -346.523456 -346.522511 -346.562089  27.087 -1591.599395 -1601.372848 -1610.262768 -1484.637348
17980    gdb_17981                  C#CC1NC2COC12       4.14047    1.772550    1.508010   2.5777   66.78 -0.2348  0.0314  0.2661   852.3562  0.118877 -362.565691 -362.558735 -362.557791 -362.597018  26.476 -1465.050282 -1474.017386 -1482.314937 -1364.328813
17981    gdb_17982                  C#CC1OC2CCC12       3.92737    1.791610    1.540410   1.7895   69.74 -0.2457  0.0196  0.2653   861.8157  0.130223 -346.530614 -346.523525 -346.522580 -346.562169  27.142 -1591.643321 -1601.416146 -1610.306066 -1484.687549
17982    gdb_17983                  C#CC1OC2CNC12       4.12525    1.786420    1.534150   2.6311   66.75 -0.2281  0.0225  0.2506   846.5764  0.118729 -362.566016 -362.559028 -362.558083 -362.597315  26.612 -1465.254223 -1474.201246 -1482.498170 -1364.515183
17983    gdb_17984                  C#CC1OC2COC12       4.01722    1.878940    1.595530   1.2725   62.95 -0.2486  0.0132  0.2618   811.3260  0.106386 -382.448380 -382.441602 -382.440658 -382.479533  25.386 -1403.707513 -1411.897760 -1419.602316 -1309.614421
17984    gdb_17985                  N#CC1CC2CCC12       3.94502    1.692830    1.449470   4.1561   71.50 -0.2889  0.0278  0.3167   899.2023  0.144140 -326.717738 -326.710739 -326.709795 -326.749411  26.629 -1696.794376 -1707.512230 -1716.995773 -1583.175087
17985    gdb_17986                  N#CC1CC2CCN12       3.86938    1.836080    1.542890   3.6268   67.95 -0.2327  0.0069  0.2395   848.9663  0.132410 -342.749197 -342.742328 -342.741384 -342.780902  25.752 -1567.931010 -1577.841260 -1586.731808 -1460.709175
17986    gdb_17987                  N#CC1CC2COC12       3.98064    1.800050    1.522850   5.3501   64.72 -0.2636  0.0223  0.2859   842.1252  0.120250 -362.637502 -362.630764 -362.629819 -362.668996  24.893 -1510.112331 -1519.216232 -1527.513156 -1409.495656
17987    gdb_17988                  N#CC1CC2OCC12       3.95690    1.776250    1.518690   4.1048   64.41 -0.2596  0.0200  0.2797   841.8859  0.120225 -362.638208 -362.631490 -362.630545 -362.669589  24.944 -1510.555353 -1519.671803 -1527.968727 -1409.867768
17988    gdb_17989                  N#CC1CN2CCC12       3.92358    1.776040    1.514380   2.5588   67.83 -0.2327  0.0190  0.2516   859.0331  0.132550 -342.750806 -342.743933 -342.742989 -342.782711  25.598 -1568.940672 -1578.848412 -1587.738960 -1461.844339
17989    gdb_17990                  N#CC1NC2CCC12       4.19074    1.685160    1.454560   4.6807   68.34 -0.2446  0.0154  0.2601   880.8613  0.132508 -342.754970 -342.748109 -342.747165 -342.786235  26.163 -1571.553620 -1581.468890 -1590.359437 -1464.055681
17990    gdb_17991                  N#CC1NC2CNC12       4.27259    1.719280    1.474530   5.8236   65.31 -0.2348  0.0187  0.2536   857.0698  0.121026 -358.791606 -358.784859 -358.783914 -358.822652  25.636 -1445.938868 -1455.036494 -1463.333418 -1344.680878
17991    gdb_17992                  N#CC1NC2COC12       4.15380    1.799390    1.529980   5.8497   61.44 -0.2557  0.0096  0.2653   823.8302  0.108593 -378.672451 -378.665855 -378.664911 -378.703563  24.446 -1383.438972 -1391.742798 -1399.447354 -1288.959962
17992    gdb_17993                  N#CC1OC2CCC12       3.91084    1.830330    1.567050   4.2865   64.36 -0.2709 -0.0025  0.2684   832.1679  0.119926 -362.636231 -362.629491 -362.628547 -362.667609  25.108 -1509.314767 -1518.417413 -1526.714964 -1408.625301
17993    gdb_17994                  N#CC1OC2CNC12       4.13689    1.821660    1.559440   5.5323   61.47 -0.2453  0.0004  0.2457   816.6892  0.108422 -378.672098 -378.665472 -378.664527 -378.703158  24.596 -1383.217461 -1391.502463 -1399.206391 -1288.705821
17994    gdb_17995                  N#CC1OC2COC12       4.02557    1.914310    1.622450   4.7747   57.69 -0.2740 -0.0099  0.2641   782.8358  0.096066 -398.552859 -398.546437 -398.545493 -398.583803  23.368 -1320.664854 -1328.189314 -1335.300874 -1232.817987
17995    gdb_17996                  O=CC1CC2CCC12       4.37083    1.456790    1.278370   2.9929   71.75 -0.2404 -0.0249  0.2155   985.5420  0.154324 -347.783313 -347.775928 -347.774984 -347.815927  27.618 -1749.871597 -1761.235785 -1771.312325 -1630.209396
17996    gdb_17997                  O=CC1CC2CCN12       3.93669    1.708150    1.543170   1.5916   67.55 -0.2217 -0.0320  0.1897   875.4643  0.142499 -363.818863 -363.811676 -363.810732 -363.850875  26.656 -1623.575371 -1634.174626 -1643.658169 -1509.912783
17997    gdb_17998                  O=CC1CC2COC12       3.58827    1.892190    1.690500   3.1913   64.01 -0.2457 -0.0187  0.2270   820.7101  0.130450 -383.709560 -383.702505 -383.701561 -383.741570  25.744 -1567.257693 -1577.051226 -1585.941774 -1460.331415
17998    gdb_17999                  O=CC1CC2OCC12       3.68919    1.885910    1.510950   2.9029   64.36 -0.2432 -0.0270  0.2162   848.3137  0.130382 -383.707305 -383.700261 -383.699317 -383.739168  25.836 -1565.842660 -1575.643096 -1584.533644 -1458.824138
17999    gdb_18000                  O=CC1NC2COC12       4.38630    1.638970    1.405300   4.2463   61.14 -0.2390 -0.0288  0.2102   878.3588  0.118862 -399.745728 -399.738756 -399.737812 -399.777628  25.427 -1441.349267 -1450.305703 -1458.603255 -1340.731337
18000    gdb_18001                  O=CC1OC2CCC12       3.57671    1.898090    1.717950   3.5458   64.36 -0.2449 -0.0293  0.2156   819.4523  0.130127 -383.706940 -383.699863 -383.698919 -383.738999  25.914 -1565.613620 -1575.393347 -1584.283895 -1458.718089
18001    gdb_18002                  O=CC1OC2CNC12       4.27194    1.703910    1.453840   3.8775   60.83 -0.2337 -0.0278  0.2058   860.5230  0.118733 -399.746101 -399.739131 -399.738187 -399.777843  25.490 -1441.583328 -1450.541019 -1458.838571 -1340.866251
18002    gdb_18003                  O=CC1OC2COC12       4.26803    1.739390    1.481250   3.3381   57.32 -0.2536 -0.0391  0.2144   836.1679  0.106234 -419.627027 -419.620211 -419.619266 -419.658737  24.387 -1379.134260 -1387.300035 -1395.003963 -1285.134667
18003    gdb_18004                  O=CN1CC2CCC12       4.83879    1.488590    1.310730   4.3197   70.30 -0.2373  0.0271  0.2644   954.2792  0.143463 -363.856967 -363.849741 -363.848797 -363.889490  26.444 -1647.485974 -1658.060756 -1667.544299 -1534.144043
18004    gdb_18005                  O=CN1CC2OCC12       5.20964    1.490350    1.322970   3.6415   63.30 -0.2478  0.0180  0.2657   910.8388  0.119557 -399.775616 -399.768716 -399.767772 -399.807777  24.756 -1460.104256 -1469.105873 -1477.403425 -1359.650106
18005    gdb_18006                  CN=C1NC2COC12       5.09688    1.508040    1.349160   3.5179   68.25 -0.2274  0.0138  0.2412   943.0275  0.131005 -379.874068 -379.866692 -379.865748 -379.905945  26.922 -1509.612834 -1519.204309 -1528.094857 -1402.242907
18006    gdb_18007                  CN=C1OC2CCC12       5.06908    1.491250    1.339430   2.2334   71.23 -0.2441  0.0300  0.2741   968.7034  0.142686 -363.842838 -363.835327 -363.834383 -363.875093  27.388 -1638.619899 -1649.015841 -1658.499384 -1525.109796
18007    gdb_18008                  CN=C1OC2CNC12       5.35626    1.488600    1.334530   2.9792   67.87 -0.2340  0.0214  0.2554   951.5917  0.131212 -379.875008 -379.867625 -379.866681 -379.907037  26.807 -1510.202692 -1519.789775 -1528.680322 -1402.928146
18008    gdb_18009                  CN=C1OC2COC12       5.36188    1.511170    1.354630   2.4807   64.42 -0.2518  0.0057  0.2575   926.3052  0.118770 -399.755953 -399.748763 -399.747819 -399.787862  25.682 -1447.765547 -1456.585186 -1464.882737 -1347.153264
18009    gdb_18010                   CCC1CC2CCC12       4.25903    1.352040    1.219870   0.1428   81.42 -0.2591  0.0809  0.3401  1110.1842  0.201458 -313.049409 -313.041278 -313.040334 -313.082147  31.418 -2052.839845 -2067.290750 -2079.739274 -1906.769555
18010    gdb_18011                   CCC1CC2COC12       4.21075    1.451150    1.300500   1.6200   74.33 -0.2390  0.0745  0.3135  1032.9365  0.177810 -348.973984 -348.966178 -348.965234 -349.006361  29.580 -1869.176746 -1882.053858 -1893.316390 -1735.994863
18011    gdb_18012                   CCC1CC2OCC12       4.21574    1.414630    1.279510   1.8163   74.16 -0.2376  0.0788  0.3164  1043.1086  0.177710 -348.972104 -348.964255 -348.963311 -349.004730  29.669 -1867.997029 -1880.847158 -1892.109690 -1734.971396
18012    gdb_18013                   CCC1OC2CCC12       4.17356    1.475810    1.348090   1.5906   74.50 -0.2360  0.0801  0.3161  1019.7533  0.177619 -348.977685 -348.969842 -348.968898 -349.010138  29.810 -1871.499157 -1884.353051 -1895.615583 -1738.364965
18013    gdb_18014                   CCC1OC2COC12       4.22390    1.557580    1.416990   1.0645   67.47 -0.2457  0.0623  0.3080   954.1996  0.153884 -384.899179 -384.891683 -384.890739 -384.931193  28.002 -1685.902702 -1697.196609 -1707.273149 -1565.607972
18014    gdb_18015                   CCN1CC2OCC12       5.13926    1.350290    1.225880   2.0713   72.36 -0.2119  0.0753  0.2873  1048.0132  0.165704 -365.008179 -365.000500 -364.999556 -365.040314  28.864 -1742.030245 -1754.097871 -1764.767406 -1615.073879
18015    gdb_18016                   COC1CC2CCC12       4.31646    1.485310    1.329340   1.0048   74.88 -0.2419  0.0779  0.3198  1013.7086  0.177693 -348.967574 -348.959729 -348.958785 -349.000000  29.695 -1865.154413 -1878.007053 -1889.269584 -1732.003279
18016    gdb_18017                   COC1CC2COC12       3.71925    1.848740    1.493320   1.6230   67.64 -0.2304  0.0594  0.2898   897.5484  0.153918 -384.887521 -384.879931 -384.878986 -384.920070  27.860 -1678.587203 -1689.822124 -1699.898036 -1558.628190
18017    gdb_18018                   COC1CC2OCC12       4.32023    1.545260    1.386920   2.2011   67.65 -0.2380  0.0731  0.3112   953.5424  0.153875 -384.889248 -384.881679 -384.880735 -384.921470  28.003 -1679.670911 -1690.919009 -1700.995549 -1559.506702
18018    gdb_18019                   COC1CN2CCC12       4.29962    1.545510    1.378690   1.4148   71.16 -0.2099  0.0677  0.2776   974.0583  0.166188 -365.000754 -364.993043 -364.992099 -365.033281  28.648 -1737.370991 -1749.418536 -1760.088071 -1610.660608
18019    gdb_18020                   OCC1CC2CCC12       4.35138    1.366280    1.229890   1.2576   74.31 -0.2584  0.0768  0.3352  1051.5330  0.178037 -348.969384 -348.961447 -348.960502 -349.002088  30.142 -1866.290205 -1879.085113 -1890.347017 -1733.313517
18020    gdb_18021                   OCC1CC2COC12       4.27529    1.479030    1.323150   0.4565   67.17 -0.2419  0.0725  0.3143   970.7731  0.154413 -384.894250 -384.886644 -384.885700 -384.926566  28.301 -1682.809711 -1694.034592 -1704.111131 -1562.704488
18021    gdb_18022                   OCC1CC2OCC12       4.29203    1.436880    1.296580   1.8312   67.10 -0.2395  0.0725  0.3120   982.5719  0.154231 -384.892040 -384.884379 -384.883435 -384.924639  28.409 -1681.422916 -1692.613284 -1702.689823 -1561.495278
18022    gdb_18023                   OCC1NC2COC12       4.16484    1.572950    1.429800   3.2124   63.55 -0.2371  0.0618  0.2989   913.3301  0.143791 -400.936699 -400.929542 -400.928597 -400.968397  27.153 -1560.842669 -1571.460121 -1580.943037 -1446.727020
18023    gdb_18024                   OCC1OC2CCC12       4.16498    1.523030    1.395490   2.6190   66.93 -0.2444  0.0622  0.3066   949.2332  0.154714 -384.898742 -384.891318 -384.890374 -384.930858  28.168 -1685.628481 -1696.967569 -1707.044108 -1565.397757
18024    gdb_18025                   OCC1OC2CNC12       4.29517    1.551360    1.416870   3.6354   63.66 -0.2264  0.0632  0.2896   921.0302  0.143357 -400.937407 -400.930125 -400.929181 -400.969208  27.535 -1561.286945 -1571.825959 -1581.309502 -1447.235929
18025    gdb_18026                   OCC1OC2COC12       4.26926    1.597260    1.456210   2.4728   59.95 -0.2533  0.0478  0.3011   889.1554  0.130907 -420.819608 -420.812517 -420.811573 -420.851275  26.403 -1499.637951 -1509.408266 -1518.298814 -1392.240413
18026    gdb_18027                  C1CC2=CCCCC12       3.78212    1.905410    1.377320   0.2703   81.65 -0.2246  0.0311  0.2557   945.8368  0.180262 -311.876985 -311.870090 -311.869145 -311.907712  28.164 -1944.984853 -1958.434254 -1969.696158 -1811.023604
18027    gdb_18028                  C1CC2=CCCOC12       3.74648    2.082870    1.496710   1.1692   74.40 -0.2332  0.0170  0.2502   869.0336  0.156183 -347.791891 -347.785209 -347.784265 -347.822507  26.748 -1755.254370 -1767.059696 -1777.136236 -1634.338405
18028    gdb_18029                  C1CC2=CCOCC12       4.05677    1.940040    1.419500   1.4368   74.67 -0.2335  0.0228  0.2563   891.0574  0.156231 -347.790552 -347.783890 -347.782946 -347.821135  26.597 -1754.414135 -1766.232012 -1776.308552 -1633.477463
18029    gdb_18030                  C1NC2=NCCOC12       3.87989    2.218820    1.554280   1.2916   66.10 -0.2330  0.0194  0.2523   808.7039  0.133565 -379.898944 -379.892478 -379.891534 -379.929519  25.105 -1525.222748 -1535.385256 -1544.275804 -1417.035804
18030    gdb_18031                  C1OC2=NCCCC12       3.93047    2.059790    1.453720   3.6733   68.82 -0.2405  0.0294  0.2699   859.2873  0.145609 -363.863054 -363.856603 -363.855659 -363.893513  25.387 -1651.305621 -1662.366722 -1671.850266 -1536.668512
18031    gdb_18032                  C1OC2=NCCNC12       4.01432    2.139230    1.493930   4.0427   65.68 -0.2354  0.0232  0.2586   825.9598  0.134337 -379.896768 -379.890496 -379.889552 -379.927034  24.588 -1523.857288 -1534.141533 -1543.032081 -1415.476444
18032    gdb_18033                  C1OC2=NCCOC12       3.93971    2.235720    1.565780   2.2915   61.63 -0.2539  0.0096  0.2635   789.7625  0.121078 -399.774852 -399.768539 -399.767595 -399.805364  24.066 -1459.624840 -1468.994804 -1477.292355 -1358.135926
18033    gdb_18034                  C1OC2CCCC=C12       3.93295    1.956720    1.409110   1.7981   73.82 -0.2336  0.0187  0.2524   894.7571  0.156395 -347.793032 -347.786371 -347.785427 -347.823628  26.519 -1755.970357 -1767.788862 -1777.865401 -1635.041843
18034    gdb_18035                  C1OC2COCC=C12       4.21981    1.997280    1.456380   1.7682   66.98 -0.2412  0.0085  0.2496   839.8813  0.132372 -383.704622 -383.698216 -383.697272 -383.735036  24.936 -1564.159054 -1574.359840 -1583.250388 -1456.231271
18035    gdb_18036                  C1CC2C=CCCC12       3.64322    2.000720    1.466880   0.2227   79.80 -0.2323  0.0292  0.2615   910.5995  0.180627 -311.878450 -311.871658 -311.870713 -311.909124  27.831 -1945.904154 -1959.418188 -1970.680092 -1811.909647
18036    gdb_18037                  C1CC2C=CCOC12       3.75134    2.149030    1.558220   1.0807   73.20 -0.2391  0.0204  0.2595   847.1742  0.156209 -347.797233 -347.790619 -347.789675 -347.827842  26.437 -1758.606523 -1770.454520 -1780.531060 -1637.686166
18037    gdb_18038                  C1CC2N=COCC12       3.53006    2.293050    1.732870   2.0727   68.12 -0.2404  0.0271  0.2675   790.8449  0.145521 -363.864940 -363.858541 -363.857597 -363.895444  25.113 -1652.489103 -1663.582835 -1673.066378 -1537.880232
18038    gdb_18039                  C1NC2COC=NC12       3.96562    2.156480    1.572650   1.7485   64.14 -0.2209  0.0200  0.2409   800.5796  0.134284 -379.899752 -379.893379 -379.892435 -379.930476  24.467 -1525.729775 -1535.950642 -1544.841189 -1417.636330
18039    gdb_18040                  C1OC2C=CCCC12       3.76694    2.061180    1.494390   2.0214   72.30 -0.2402  0.0128  0.2530   864.8021  0.156753 -347.798955 -347.792339 -347.791395 -347.829749  26.119 -1759.687093 -1771.533836 -1781.610375 -1638.882826
18040    gdb_18041                  C1OC2C=CCOC12       3.85780    2.206880    1.571120   1.9862   65.66 -0.2487  0.0033  0.2521   806.8120  0.132275 -383.715352 -383.708903 -383.707959 -383.746097  24.739 -1570.892225 -1581.066029 -1589.956576 -1463.172148
18041    gdb_18042                  C1OC2CCC=CC12       3.75829    2.048350    1.484860   1.6923   72.20 -0.2395  0.0184  0.2578   866.6744  0.156665 -347.799915 -347.793257 -347.792313 -347.830782  26.217 -1760.289502 -1772.109889 -1782.186428 -1639.531042
18042    gdb_18043                  C1OC2COC=NC12       3.59393    2.404220    1.769510   1.6588   61.18 -0.2521  0.0176  0.2697   747.3720  0.121596 -399.786074 -399.779868 -399.778924 -399.816603  23.382 -1466.666746 -1476.103853 -1484.401405 -1365.188500
18043    gdb_18044                  C1CC2CC=CCC12       3.06000    2.266690    1.698220   0.2979   78.29 -0.2358  0.0267  0.2625   859.6877  0.180235 -311.875439 -311.868467 -311.867522 -311.906717  27.915 -1944.014724 -1957.415807 -1968.677711 -1810.399233
18044    gdb_18045                  C1CC2OC=NCC12       3.56658    2.276230    1.694890   2.2815   67.87 -0.2449  0.0321  0.2771   798.2202  0.145183 -363.864295 -363.857783 -363.856838 -363.895130  25.252 -1652.084360 -1663.107183 -1672.590099 -1537.683194
18045    gdb_18046                  C1NC2CN=COC12       3.60720    2.341890    1.713320   3.1433   64.69 -0.2280  0.0336  0.2616   775.2038  0.133866 -379.903290 -379.896912 -379.895968 -379.933993  24.458 -1527.949902 -1538.167631 -1547.058179 -1419.843279
18046    gdb_18047                  C1OC2CC=CCC12       3.82421    2.045600    1.480070   1.6631   71.47 -0.2390  0.0183  0.2573   864.2118  0.156421 -347.796919 -347.790152 -347.789207 -347.828280  26.266 -1758.409485 -1770.161473 -1780.237385 -1637.961015
18047    gdb_18048                  C1OC2CN=COC12       3.54782    2.411700    1.749690   2.3932   60.74 -0.2462  0.0211  0.2674   751.6643  0.121169 -399.784576 -399.778221 -399.777276 -399.815675  23.548 -1465.726737 -1475.070346 -1483.367270 -1364.606172
18048    gdb_18049                   C1CC2CCCCC12       3.26041    1.974820    1.476930   0.1310   80.82 -0.2718  0.0825  0.3543   947.5242  0.204466 -313.083358 -313.076308 -313.075364 -313.114203  29.271 -2074.143148 -2089.272390 -2101.720914 -1926.884984
18049    gdb_18050                   C1CC2COCCC12       3.43428    2.028360    1.526470   1.3015   73.70 -0.2412  0.0800  0.3211   892.2934  0.180731 -349.000344 -348.993568 -348.992624 -349.031016  27.603 -1885.717883 -1899.241330 -1910.503861 -1751.466098
18050    gdb_18051                   C1CC2OCCCC12       3.38270    2.105830    1.563040   1.2694   74.38 -0.2375  0.0847  0.3222   884.5409  0.180265 -349.005318 -348.998483 -348.997539 -349.036025  27.823 -1888.839113 -1902.325536 -1913.588068 -1754.609290
18051    gdb_18052                   C1CC2OCCOC12       3.50270    2.215330    1.630260   0.1328   67.32 -0.2302  0.0815  0.3117   828.3186  0.156332 -384.923517 -384.916955 -384.916011 -384.954000  26.320 -1701.175016 -1713.055017 -1723.131556 -1579.919570
18052    gdb_18053                   C1CC2OCOCC12       3.56960    2.175550    1.631920   1.8083   67.15 -0.2532  0.0839  0.3371   827.9340  0.156651 -384.929338 -384.922825 -384.921881 -384.959836  25.984 -1704.827746 -1716.738495 -1726.815034 -1583.581712
18053    gdb_18054                   C1OC2CCCCC12       3.30383    2.073080    1.526060   1.6752   73.76 -0.2393  0.0826  0.3219   896.2383  0.180584 -349.006566 -348.999643 -348.998699 -349.037636  27.580 -1889.622244 -1903.053447 -1914.315978 -1755.620207
18054    gdb_18055                   C1OC2CCCOC12       3.39823    2.215460    1.609300   1.7124   67.30 -0.2454  0.0863  0.3317   835.8766  0.156293 -384.926380 -384.919693 -384.918749 -384.957204  26.166 -1702.971575 -1714.773137 -1724.849676 -1581.930109
18055    gdb_18056                   C1OC2CCOCC12       3.49603    2.127240    1.579860   0.9167   66.72 -0.2399  0.0773  0.3171   840.8595  0.156869 -384.923051 -384.916440 -384.915496 -384.953872  25.868 -1700.882597 -1712.731850 -1722.808389 -1579.839249
18056    gdb_18057                   C1OC2COCCC12       3.51321    2.116140    1.566750   2.5453   67.08 -0.2399  0.0824  0.3222   846.5497  0.156644 -384.922137 -384.915489 -384.914545 -384.953021  25.912 -1700.309054 -1712.135089 -1722.211628 -1579.305239
18057    gdb_18058                   C1OC2COCOC12       3.60306    2.269030    1.655670   2.3391   60.10 -0.2536  0.0754  0.3290   786.8122  0.132622 -420.847525 -420.841139 -420.840194 -420.878243  24.315 -1517.156120 -1527.368829 -1536.258749 -1409.163076
18058    gdb_18059                  C#CCC1C2CCC12       4.83127    1.264510    1.221040   0.9310   76.90 -0.2472  0.0611  0.3083  1054.1409  0.153666 -310.602386 -310.594674 -310.593730 -310.634812  29.612 -1773.014129 -1784.173749 -1794.250289 -1653.489980
18059    gdb_18060                  C#CCC1C2COC12       5.49723    1.225470    1.199780   1.9534   70.01 -0.2405  0.0572  0.2977  1033.3464  0.129620 -346.517516 -346.510074 -346.509130 -346.549651  27.981 -1583.424208 -1592.975522 -1601.866070 -1476.832391
18060    gdb_18061                  C#CCN1C2CCC12       4.82684    1.382410    1.312950   1.4482   73.69 -0.2384  0.0485  0.2870   983.5144  0.141713 -326.635206 -326.627710 -326.626766 -326.667391  28.666 -1645.004803 -1655.410785 -1664.894329 -1531.706798
18061    gdb_18062                  N#CCC1C2CCC12       4.86044    1.268490    1.225970   4.2544   71.89 -0.2700  0.0410  0.3109  1026.8178  0.143589 -326.711563 -326.704268 -326.703324 -326.743718  27.425 -1692.919508 -1703.451619 -1712.935163 -1579.602678
18062    gdb_18063                  N#CCC1C2CCN12       4.89349    1.347160    1.289510   4.8606   68.05 -0.2458  0.0328  0.2786   972.8585  0.131930 -342.746332 -342.739195 -342.738251 -342.778328  26.546 -1566.133197 -1575.875274 -1584.765822 -1459.093967
18063    gdb_18064                  N#CCC1C2COC12       5.55775    1.227760    1.202810   4.8430   64.99 -0.2565  0.0368  0.2933  1005.7955  0.119507 -362.626266 -362.619237 -362.618293 -362.658151  25.799 -1503.061640 -1511.982935 -1520.280487 -1402.690320
18064    gdb_18065                  N#CCN1C2CCC12       4.98422    1.355330    1.299420   4.5849   68.79 -0.2599  0.0274  0.2873   968.5786  0.131391 -342.742942 -342.735805 -342.734860 -342.775028  26.599 -1564.005942 -1573.748019 -1582.637939 -1457.023187
18065    gdb_18066                  N=COC1C2CCC12       4.65605    1.376370    1.312410   3.4717   70.03 -0.2539  0.0222  0.2761   988.9488  0.142833 -363.824025 -363.816571 -363.815627 -363.856499  27.404 -1626.814572 -1637.246282 -1646.729826 -1513.441894
18066    gdb_18067                  N=COC1C2COC12       4.67770    1.505340    1.394180   3.5416   62.74 -0.2477  0.0257  0.2734   909.4255  0.118827 -399.735822 -399.728736 -399.727792 -399.767751  25.747 -1435.133163 -1444.018063 -1452.315615 -1334.533430
18067    gdb_18068                  O=CCC1C2CCC12       5.11848    1.144280    1.117180   3.1006   72.41 -0.2423 -0.0175  0.2249  1109.2210  0.153724 -347.780770 -347.773099 -347.772155 -347.813708  28.317 -1748.275842 -1759.460562 -1769.537102 -1628.816954
18068    gdb_18069                  O=CCC1C2CCN12       4.26317    1.444190    1.315300   2.9359   67.89 -0.2336 -0.0250  0.2087   967.3887  0.142264 -363.817200 -363.809728 -363.808784 -363.849871  27.390 -1622.531824 -1632.952238 -1642.435782 -1509.282764
18069    gdb_18070                  O=CCC1C2COC12       5.62701    1.133980    1.110390   3.2627   65.33 -0.2464 -0.0196  0.2268  1077.4892  0.129554 -383.696151 -383.688687 -383.687743 -383.729114  26.753 -1558.843425 -1568.380307 -1577.270854 -1452.515163
18070    gdb_18071                  O=CCN1C2CCC12       4.94676    1.224140    1.177120   3.0024   68.75 -0.2470 -0.0227  0.2243  1055.0094  0.141443 -363.815842 -363.808288 -363.807343 -363.848721  27.621 -1621.679666 -1632.048625 -1641.531541 -1508.561129
18071    gdb_18072                  O=CNC1C2CCC12       4.36747    1.482750    1.429420   3.5809   68.60 -0.2432  0.0295  0.2727   932.8721  0.143320 -363.854274 -363.846825 -363.845881 -363.886989  27.535 -1645.796092 -1656.230939 -1665.714483 -1532.574643
18072    gdb_18073                  O=CNC1C2COC12       5.43943    1.304020    1.262490   2.6905   62.74 -0.2399  0.0277  0.2676   968.7650  0.119373 -399.769675 -399.762591 -399.761647 -399.801874  25.808 -1456.376225 -1465.262380 -1473.559932 -1355.945920
18073    gdb_18074                  O=COC1C2CCC12       4.63221    1.389730    1.318810   4.1194   65.04 -0.2679  0.0040  0.2719   961.6866  0.130626 -383.726918 -383.719676 -383.718732 -383.759036  26.421 -1578.149994 -1587.826183 -1596.716731 -1471.291487
18074    gdb_18075                  O=COC1C2COC12       4.62486    1.542460    1.416410   4.6384   57.89 -0.2581  0.0080  0.2661   876.5523  0.106648 -419.638893 -419.632035 -419.631091 -419.670453  24.737 -1386.580282 -1394.719701 -1402.424257 -1292.486562
18075    gdb_18076                  CC#CC1C2CCC12       4.53195    1.217450    1.134730   0.1964   80.78 -0.2267  0.0575  0.2842  1136.1298  0.153725 -310.617901 -310.609696 -310.608752 -310.652364  29.664 -1782.749931 -1793.600190 -1803.676729 -1664.504018
18076    gdb_18077                  CC#CC1C2CCN12       4.74526    1.233770    1.152590   1.9961   77.26 -0.2212  0.0392  0.2604  1104.4409  0.142024 -326.654692 -326.646629 -326.645684 -326.688899  28.814 -1657.232444 -1667.282628 -1676.765544 -1545.203262
18077    gdb_18078                  CC#CC1C2COC12       4.83398    1.218340    1.134540   1.4475   73.84 -0.2224  0.0542  0.2766  1102.0694  0.129543 -346.530283 -346.522349 -346.521405 -346.563995  28.095 -1591.435615 -1600.678195 -1609.568743 -1485.833380
18078    gdb_18079                   CCCC1C2CCC12       4.46807    1.089910    1.056140   0.2126   81.95 -0.2467  0.0872  0.3339  1259.2713  0.201124 -313.046206 -313.037740 -313.036796 -313.079629  32.112 -2050.829934 -2065.070623 -2077.519147 -1905.189488
18079    gdb_18080                   CCCC1C2COC12       4.79229    1.098820    1.058410   1.5794   74.94 -0.2319  0.0783  0.3102  1218.3419  0.176997 -348.961888 -348.953638 -348.952694 -348.995284  30.550 -1861.586397 -1874.184895 -1885.447427 -1729.043946
18080    gdb_18081                   CCOC1C2CCC12       4.36798    1.281810    1.221360   0.9986   75.26 -0.2373  0.0866  0.3239  1105.6431  0.177057 -348.967784 -348.959591 -348.958647 -349.000812  30.521 -1865.286190 -1877.920456 -1889.182988 -1732.512816
18081    gdb_18082                   CCOC1C2COC12       3.81725    1.644900    1.414370   1.3962   67.86 -0.2268  0.0697  0.2965   946.6994  0.153052 -384.878059 -384.870131 -384.869187 -384.911695  28.888 -1672.649712 -1683.672535 -1693.749075 -1553.372802
18082    gdb_18083                   COCC1C2CCC12       4.65033    1.169300    1.130300   0.8660   75.62 -0.2481  0.0853  0.3334  1161.0297  0.177414 -348.958231 -348.950033 -348.949089 -348.991491  30.273 -1859.291597 -1871.922725 -1883.185257 -1726.663805
18083    gdb_18084                   COCC1C2CCN12       5.00598    1.140200    1.114290   2.0313   71.84 -0.2280  0.0776  0.3055  1155.6346  0.165702 -364.994130 -364.986023 -364.985079 -365.027409  29.472 -1733.214371 -1745.013423 -1755.682958 -1606.975875
18084    gdb_18085                   COCC1C2COC12       5.05807    1.164030    1.120550   1.7620   68.52 -0.2362  0.0792  0.3154  1129.1979  0.153228 -384.873385 -384.865403 -384.864459 -384.906484  28.743 -1669.716735 -1680.705673 -1690.782212 -1550.102852
18085    gdb_18086                   OCCC1C2CCC12       4.56556    1.097120    1.064250   1.4445   74.69 -0.2500  0.0804  0.3304  1192.8888  0.177768 -348.966368 -348.958138 -348.957194 -348.999556  30.821 -1864.397637 -1877.008686 -1888.271217 -1731.724665
18086    gdb_18087                   OCCC1C2CCN12       4.71756    1.140180    1.103770   0.4297   70.91 -0.2259  0.0764  0.3024  1141.7242  0.166134 -365.004046 -364.995973 -364.995029 -365.037019  29.963 -1739.436750 -1751.257137 -1761.926673 -1613.006237
18087    gdb_18088                   OCCC1C2COC12       4.91219    1.104950    1.067230   1.9520   67.65 -0.2339  0.0740  0.3079  1152.0041  0.153603 -384.881737 -384.873713 -384.872769 -384.914916  29.263 -1674.957690 -1685.920273 -1695.996812 -1555.394008
18088    gdb_18089                   OCCN1C2CCC12       4.99915    1.226100    1.194350   2.9460   71.92 -0.2440  0.0861  0.3300  1080.0420  0.166416 -365.007154 -364.999464 -364.998520 -365.039617  29.355 -1741.387048 -1753.447771 -1764.117307 -1614.636505
18089    gdb_18090                 C1C=CC2C=CCC12       3.78773    2.178430    1.617400   0.2069   76.62 -0.2321  0.0198  0.2519   830.7791  0.157084 -310.694109 -310.687685 -310.686741 -310.725093  25.716 -1830.571137 -1842.538989 -1852.615528 -1710.142120
18090    gdb_18091                 C1C=CC2N=COC12       3.98736    2.380130    1.750270   1.7996   64.80 -0.2470  0.0088  0.2557   743.4430  0.122305 -362.690470 -362.684619 -362.683675 -362.720553  22.903 -1543.350228 -1553.010729 -1561.308280 -1441.848137
18091    gdb_18092                 C1N=CN2C=NCC12       4.44071    2.212160    1.647490   0.9912   65.55 -0.2320  0.0053  0.2373   761.7245  0.123166 -358.860259 -358.854291 -358.853347 -358.890556  22.701 -1489.019244 -1498.605699 -1506.903250 -1387.291250
18092    gdb_18093                 C1C=CC2CC=CC12       3.74651    2.204950    1.652700   0.1447   76.91 -0.2352  0.0284  0.2636   823.9441  0.157143 -310.696154 -310.689815 -310.688871 -310.726622  25.679 -1831.854393 -1843.875583 -1853.952123 -1711.101581
18093    gdb_18094                 C1C=CC2OC=NC12       3.98252    2.377160    1.753900   1.6762   64.85 -0.2477  0.0050  0.2526   743.1796  0.122393 -362.691228 -362.685403 -362.684458 -362.721236  22.867 -1543.825880 -1553.502696 -1561.799620 -1442.276726
18094    gdb_18095                C1CC2=C(C1)CCC2       4.04350    1.794950    1.313550   0.0533   81.05 -0.2125  0.0413  0.2538   978.3556  0.180545 -311.905739 -311.898567 -311.897623 -311.937160  27.941 -1963.028247 -1976.303827 -1987.566359 -1829.502490
18095    gdb_18096                C1CC2=C(C1)COC2       4.29993    1.805190    1.327760   1.9195   73.80 -0.2189  0.0309  0.2498   931.2384  0.156450 -347.819652 -347.812647 -347.811703 -347.851065  26.348 -1772.674647 -1784.277288 -1794.353828 -1652.258807
18096    gdb_18097                C1C2=C(CO1)COC2       4.59521    1.813810    1.344280   0.0003   66.73 -0.2286  0.0191  0.2477   883.7169  0.132332 -383.731885 -383.725054 -383.724109 -383.763254  24.757 -1581.266832 -1591.200927 -1600.090847 -1473.938320
18097    gdb_18098                 C1CC2=CCCC2=C1       4.41562    1.895780    1.370850   0.0000   82.93 -0.1942  0.0023  0.1965   915.9860  0.156719 -310.702923 -310.696122 -310.695178 -310.734176  26.461 -1836.102002 -1847.833282 -1857.909822 -1715.841784
18098    gdb_18099                 C1CN=C2C1=CCO2       4.66083    2.082610    1.479040   3.7962   70.05 -0.2283 -0.0222  0.2061   819.3965  0.122045 -362.687640 -362.681543 -362.680599 -362.717879  23.502 -1541.574377 -1551.080511 -1559.378063 -1440.170178
18099    gdb_18100                 C1CC2C=CCC2=C1       4.27359    1.993090    1.455690   0.1725   78.68 -0.2241  0.0242  0.2483   876.9953  0.156876 -310.689767 -310.683392 -310.682448 -310.720001  26.066 -1827.846493 -1839.845093 -1849.921632 -1706.946844
18100    gdb_18101                 C1CC2N=CNC2=N1       4.57556    2.186180    1.570760   1.1695   66.13 -0.2335 -0.0049  0.2286   780.1599  0.123227 -358.864717 -358.858851 -358.857907 -358.894504  23.352 -1491.816679 -1501.467140 -1509.764691 -1389.768655
18101    gdb_18102                 C1CN2C=NCC2=N1       4.84370    2.084850    1.501890   2.8545   67.84 -0.2140 -0.0042  0.2097   804.4763  0.122616 -358.865809 -358.859511 -358.858567 -358.896612  23.303 -1492.501919 -1501.881296 -1510.178847 -1391.091444
18102    gdb_18103                 C1OC2C=CCC2=C1       4.40796    2.096850    1.528720   1.6985   71.40 -0.2312  0.0149  0.2461   818.9168  0.132706 -346.604908 -346.598709 -346.597765 -346.635129  24.534 -1638.263474 -1648.594782 -1657.485330 -1530.470606
18103    gdb_18104                 C1CC2CC=CC2=C1       4.34029    1.978850    1.438740   0.4217   81.81 -0.2044 -0.0101  0.1943   880.1211  0.157163 -310.696345 -310.690015 -310.689071 -310.726528  25.947 -1831.974247 -1844.001085 -1854.077624 -1711.042595
18104    gdb_18105                 C1OC2CC=CC2=C1       4.50632    2.083630    1.506900   1.4075   74.30 -0.2149 -0.0200  0.1949   821.3925  0.133005 -346.611321 -346.605183 -346.604239 -346.641437  24.429 -1642.287689 -1652.657276 -1661.547823 -1534.428932
18105    gdb_18106                  C1CC2C=CCC2O1       3.54009    2.250320    1.720200   1.3697   71.68 -0.2378  0.0230  0.2608   809.8807  0.157044 -347.826035 -347.819559 -347.818614 -347.856831  25.676 -1776.680037 -1788.614631 -1798.690543 -1655.877024
18106    gdb_18107                  C1CC2CC=CC2C1       3.38535    2.162010    1.655830   0.1489   78.43 -0.2337  0.0313  0.2650   861.7542  0.181120 -311.902658 -311.895969 -311.895025 -311.933656  27.163 -1961.094892 -1974.673559 -1985.936091 -1827.303698
18107    gdb_18108                  C1CC2CC=CC2O1       3.53465    2.243210    1.703930   1.6299   71.14 -0.2427  0.0198  0.2625   812.4430  0.157324 -347.824893 -347.818446 -347.817502 -347.855701  25.570 -1775.963422 -1787.916213 -1797.992753 -1655.167939
18108    gdb_18109                  C1CC2N=COC2O1       3.75797    2.433690    1.835820   1.0282   59.53 -0.2594  0.0164  0.2758   728.5758  0.122509 -399.827847 -399.821958 -399.821014 -399.857981  22.752 -1492.879679 -1502.515707 -1510.813259 -1391.153568
18109    gdb_18110                  C1CC2OC=NC2C1       3.57308    2.341400    1.783150   1.7059   66.68 -0.2460  0.0247  0.2707   776.0616  0.146251 -363.900523 -363.894355 -363.893410 -363.930870  24.436 -1674.817756 -1686.056442 -1695.539358 -1560.110366
18110    gdb_18111                  C1OC2CC=CC2O1       3.70333    2.336840    1.769550   1.6497   64.18 -0.2505  0.0093  0.2598   761.3918  0.133350 -383.751348 -383.745158 -383.744214 -383.781903  23.970 -1593.480039 -1603.816368 -1612.706915 -1485.640735
18111    gdb_18112                  C1OCC2C=CCC12       3.59523    2.189800    1.683640   1.4521   71.71 -0.2386  0.0258  0.2643   818.7806  0.157329 -347.821623 -347.815163 -347.814219 -347.852591  25.418 -1773.911467 -1785.856101 -1795.932641 -1653.216386
18112    gdb_18113                  C1OCC2N=COC12       3.79646    2.388430    1.827830   1.9824   60.08 -0.2559  0.0177  0.2736   731.1890  0.122398 -399.817440 -399.811578 -399.810634 -399.847495  22.647 -1486.349193 -1496.002164 -1504.299715 -1384.573508
18113    gdb_18114                  C1CC2=CCCC2O1       4.21799    1.948520    1.428620   1.3470   73.56 -0.2358  0.0188  0.2545   888.5108  0.156699 -347.818363 -347.811667 -347.810722 -347.849343  26.118 -1771.865788 -1783.662330 -1793.738242 -1651.178237
18114    gdb_18115                  C1CC2=CCOC2O1       4.16062    2.113910    1.571080   3.0075   66.44 -0.2500  0.0010  0.2510   811.2734  0.132789 -383.739270 -383.732828 -383.731884 -383.770124  24.456 -1585.900986 -1596.079182 -1604.969729 -1478.249307
18115    gdb_18116                  C1CC2CCC=C2C1       4.07651    1.848790    1.366240   0.3341   80.68 -0.2222  0.0280  0.2501   948.1738  0.180625 -311.900317 -311.893418 -311.892474 -311.931335  27.732 -1959.625893 -1973.072784 -1984.335315 -1825.847250
18116    gdb_18117                  C1CC2CCN=C2O1       4.30268    2.015600    1.466380   3.8226   68.65 -0.2416  0.0318  0.2735   854.5583  0.146078 -363.889045 -363.882746 -363.881802 -363.919398  24.842 -1667.615208 -1678.771690 -1688.255234 -1552.911583
18117    gdb_18118                  C1CC2COCC2=C1       4.30572    1.875130    1.396510   1.5473   73.41 -0.2339  0.0163  0.2502   896.4386  0.156813 -347.815536 -347.808895 -347.807951 -347.846333  26.031 -1770.091820 -1781.922875 -1791.999414 -1649.289435
18118    gdb_18119                  C1CC2OCC=C2C1       4.20775    1.941900    1.436960   1.7064   73.57 -0.2259  0.0171  0.2429   886.0225  0.156507 -347.817636 -347.810913 -347.809969 -347.848646  26.206 -1771.409589 -1783.189188 -1793.265727 -1650.740863
18119    gdb_18120                  C1OC2CCN=C2O1       4.48752    2.114650    1.529780   2.4935   61.37 -0.2557  0.0163  0.2720   798.1677  0.121916 -399.805616 -399.799561 -399.798617 -399.835787  23.310 -1478.929526 -1488.461388 -1496.758940 -1377.226633
18120    gdb_18121                  C1CN2CCN=C2O1       4.52719    2.105170    1.510490   4.1399   65.63 -0.2163  0.0568  0.2731   820.2103  0.134801 -379.939598 -379.933393 -379.932449 -379.969902  23.771 -1550.733499 -1561.059787 -1569.950334 -1442.376500
18121    gdb_18122                  C1OC2COCC2=C1       4.45957    1.970340    1.468870   1.8697   66.37 -0.2394  0.0030  0.2424   835.4536  0.132638 -383.730092 -383.723647 -383.722703 -383.760811  24.519 -1580.141708 -1590.318022 -1599.208569 -1472.405315
18122    gdb_18123                   C1CC2CCCC2C1       3.74044    1.812260    1.364970   0.1317   80.66 -0.2937  0.0770  0.3707   980.2523  0.204933 -313.108360 -313.101300 -313.100356 -313.139786  28.818 -2089.832128 -2104.955095 -2117.403619 -1942.938546
18123    gdb_18124                   C1CC2CCOC2C1       3.56500    2.026250    1.545140   1.4946   73.14 -0.2399  0.0779  0.3179   886.4057  0.181097 -349.031993 -349.025215 -349.024271 -349.063055  27.175 -1905.577916 -1919.100107 -1930.362639 -1771.570859
18124    gdb_18125                   C1CC2CCOC2O1       3.38935    2.251220    1.747380   2.7831   65.56 -0.2507  0.0687  0.3194   806.6921  0.157430 -384.961347 -384.954728 -384.953784 -384.993142  25.405 -1724.913682 -1736.757914 -1746.834454 -1604.481527
18125    gdb_18126                   C1CC2COCC2C1       3.92164    1.838270    1.395880   1.6124   73.20 -0.2461  0.0726  0.3187   928.3766  0.181306 -349.026991 -349.020172 -349.019228 -349.058360  27.047 -1902.439116 -1915.935579 -1927.198111 -1768.624704
18126    gdb_18127                   C1CC2COCC2O1       3.71530    2.065270    1.589200   1.6939   65.84 -0.2426  0.0737  0.3163   835.4823  0.157316 -384.949853 -384.943310 -384.942366 -384.980771  25.480 -1717.701093 -1729.593017 -1739.669556 -1596.718613
18127    gdb_18128                   C1CC2OCCC2O1       3.40425    2.267060    1.781740   0.4262   66.40 -0.2454  0.0793  0.3247   799.6832  0.156783 -384.955577 -384.948891 -384.947947 -384.986712  25.735 -1721.292955 -1733.095144 -1743.171684 -1600.446644
18128    gdb_18129                   C1CC2OCOC2C1       3.72005    2.102380    1.590880   1.6450   65.79 -0.2496  0.0759  0.3254   835.7134  0.157178 -384.957923 -384.951392 -384.950448 -384.988850  25.567 -1722.765091 -1734.664544 -1744.741084 -1601.788259
18129    gdb_18130                   C1OC2COCC2O1       3.88565    2.142580    1.636330   0.0208   58.63 -0.2480  0.0721  0.3201   785.7649  0.133343 -420.873923 -420.867631 -420.866687 -420.904677  23.880 -1533.721102 -1543.992797 -1552.883345 -1425.750649
18130    gdb_18131                   C1OCC2COCC12       4.11794    1.863220    1.426910   0.1434   65.86 -0.2463  0.0674  0.3137   877.5497  0.157570 -384.944126 -384.937510 -384.936566 -384.975606  25.319 -1714.107349 -1725.953464 -1736.030004 -1593.477529
18131    gdb_18132                CC1C2C(CN12)C#N       5.40940    1.316250    1.295100   4.4136   69.12 -0.2494  0.0233  0.2727   978.6846  0.131357 -342.749851 -342.742533 -342.741589 -342.781384  27.345 -1568.341401 -1577.969899 -1586.860447 -1461.011634
18132    gdb_18133                CC1C2CC(C#C)C12       3.22920    1.849680    1.471070   0.7979   77.20 -0.2504  0.0490  0.2994   919.0006  0.153407 -310.605302 -310.597524 -310.596580 -310.636980  30.315 -1774.843946 -1785.962150 -1796.038690 -1654.850420
18133    gdb_18134                CC1C2CC(C#C)N12       3.30864    1.950560    1.536780   1.6699   73.70 -0.2290  0.0311  0.2600   875.6619  0.141670 -326.641446 -326.633832 -326.632888 -326.672901  29.474 -1648.920460 -1659.252395 -1668.735939 -1535.164373
18134    gdb_18135                CC1C2CC(C#N)C12       3.23287    1.887800    1.495750   4.1684   71.81 -0.2765  0.0287  0.3052   888.8617  0.143229 -326.714419 -326.707008 -326.706063 -326.745942  28.173 -1694.711674 -1705.170994 -1714.653910 -1580.998258
18135    gdb_18136                CC1C2CC(C#N)N12       3.31253    1.995140    1.564470   3.9336   68.33 -0.2501  0.0096  0.2597   845.8068  0.131354 -342.748702 -342.741431 -342.740487 -342.780007  27.418 -1567.620393 -1577.278384 -1586.168932 -1460.147555
18136    gdb_18137                CC1C2NC(C#N)C12       3.35852    1.887780    1.512590   4.8074   68.37 -0.2368  0.0149  0.2517   867.9665  0.131465 -342.745508 -342.738164 -342.737220 -342.777033  27.669 -1565.616130 -1575.228313 -1584.118860 -1458.281343
18137    gdb_18138                CC1C2OC(C#C)C12       3.39873    1.905870    1.520230   1.7048   70.03 -0.2379  0.0191  0.2570   870.3645  0.129004 -346.519929 -346.512348 -346.511403 -346.551571  28.794 -1584.938387 -1594.402478 -1603.292398 -1478.037209
18138    gdb_18139                CC1C2OC(C#N)C12       3.39830    1.949710    1.547000   4.3023   64.75 -0.2618 -0.0030  0.2588   840.4784  0.118691 -362.625468 -362.618246 -362.617301 -362.656923  26.750 -1502.560888 -1511.361074 -1519.657998 -1401.919739
18139    gdb_18140                CN1C2CC(C#N)C12       3.43753    1.894850    1.529100   3.6264   68.91 -0.2498  0.0235  0.2733   857.6118  0.131199 -342.747309 -342.740017 -342.739072 -342.778758  27.325 -1566.746273 -1576.391087 -1585.281007 -1459.363796
18140    gdb_18141                OC1C2CC(C#C)C12       3.44730    1.947050    1.569270   1.5838   69.73 -0.2517  0.0386  0.2904   845.2785  0.129858 -346.532542 -346.525039 -346.524095 -346.563956  28.966 -1592.853158 -1602.366194 -1611.256742 -1485.808908
18141    gdb_18142                OC1C2CC(C#N)C12       3.47269    1.970780    1.595040   4.0648   64.44 -0.2725  0.0249  0.2974   818.9419  0.119754 -362.641226 -362.634155 -362.633210 -362.672406  26.754 -1512.449175 -1521.344115 -1529.641039 -1411.635461
18142    gdb_18143                OC1C2NC(C#N)C12       3.61233    1.901210    1.571630   5.6616   61.01 -0.2470  0.0056  0.2526   813.6585  0.108208 -378.670190 -378.663367 -378.662423 -378.701221  25.924 -1382.020174 -1390.181556 -1397.886112 -1287.490336
18143    gdb_18144                OC1C2OC(C#C)C12       3.60256    1.950520    1.584760   1.7047   62.67 -0.2368  0.0082  0.2450   813.0111  0.105671 -382.443665 -382.436526 -382.435582 -382.474876  27.230 -1400.748808 -1408.712524 -1416.417080 -1306.692111
18144    gdb_18145                OC1C2OC(C#N)C12       3.62096    1.982240    1.609000   4.6535   57.49 -0.2601 -0.0140  0.2461   785.9740  0.095255 -398.547720 -398.540918 -398.539974 -398.578752  25.244 -1317.440085 -1324.726092 -1331.837652 -1229.648439
18145    gdb_18146                CC1C2C(CN12)C=O       4.93314    1.277230    1.227840   2.4009   69.24 -0.2421 -0.0275  0.2146  1027.1538  0.141722 -363.821011 -363.813352 -363.812408 -363.853250  28.218 -1624.923260 -1635.226331 -1644.709874 -1511.403117
18146    gdb_18147                CC1C2CC(C=O)C12       3.00672    2.015700    1.551020   2.5748   71.53 -0.2402 -0.0195  0.2207   884.2970  0.153225 -347.782151 -347.774365 -347.773420 -347.814299  29.084 -1749.142432 -1760.254989 -1770.330901 -1629.187812
18147    gdb_18148                CC1C2CC(C=O)N12       3.10320    2.110770    1.613980   3.1919   68.03 -0.2337 -0.0267  0.2070   844.9537  0.141471 -363.817750 -363.810179 -363.809235 -363.849478  28.265 -1622.876953 -1633.235245 -1642.718788 -1509.036153
18148    gdb_18149                CC1C2CN(C=O)C12       3.64244    1.688880    1.465160   4.0944   69.82 -0.2332  0.0248  0.2581   909.5613  0.142446 -363.849088 -363.841520 -363.840576 -363.881199  27.981 -1642.541831 -1652.902004 -1662.385548 -1528.941366
18149    gdb_18150                CC1C2OC(C=O)C12       3.25645    1.986960    1.596100   3.6670   64.91 -0.2475 -0.0283  0.2192   844.1381  0.129009 -383.696881 -383.689427 -383.688483 -383.728618  27.529 -1559.301507 -1568.844664 -1577.735211 -1452.203918
18150    gdb_18151                CN1C2CC(C=O)C12       3.20606    2.022360    1.590380   2.8425   68.34 -0.2379 -0.0256  0.2123   851.4182  0.141140 -363.815329 -363.807627 -363.806683 -363.847608  28.231 -1621.357754 -1631.633842 -1641.117385 -1507.862711
18151    gdb_18152                OC1C2CC(C=O)C12       3.66839    1.620240    1.387100   4.3555   65.01 -0.2312 -0.0163  0.2149   914.7092  0.130010 -383.708161 -383.700665 -383.699720 -383.740272  27.828 -1566.379808 -1575.896610 -1584.786530 -1459.516908
18152    gdb_18153                OC1C2CN(C=O)C12       3.78852    1.757470    1.538180   4.3794   62.71 -0.2340  0.0216  0.2556   846.5761  0.118972 -399.771867 -399.764692 -399.763748 -399.803455  26.557 -1457.751725 -1466.580777 -1474.878328 -1356.938012
18153    gdb_18154                OC1C2OC(C=O)C12       3.35485    2.173130    1.719340   3.9006   57.48 -0.2417 -0.0427  0.1991   768.0597  0.105816 -419.622788 -419.615821 -419.614876 -419.654123  25.767 -1376.474249 -1384.545270 -1392.249198 -1282.239340
18154    gdb_18155                CN=C1OC2C(C)C12       4.29273    1.485510    1.394120   2.1527   71.79 -0.2464  0.0237  0.2701   973.6356  0.141311 -363.831217 -363.823239 -363.822295 -363.863662  29.075 -1631.327617 -1641.430512 -1650.914056 -1517.936741
18155    gdb_18156                CN=C1OC2C(O)C12       4.53486    1.490570    1.418690   1.9165   64.51 -0.2460  0.0149  0.2609   923.9974  0.117840 -399.753047 -399.745501 -399.744556 -399.785080  27.621 -1445.942006 -1454.538252 -1462.835176 -1345.407534
18156    gdb_18157                 CC1C2C(CO)CN12       3.63378    1.456000    1.291370   2.7684   71.07 -0.2238  0.0688  0.2927  1019.4667  0.165715 -365.003599 -364.995354 -364.994410 -365.036333  30.777 -1739.156254 -1750.868709 -1761.538245 -1612.575766
18157    gdb_18158                 CC1C2CC(CO)C12       3.46939    1.466980    1.283310   1.2194   74.81 -0.2474  0.0772  0.3246  1040.0882  0.177226 -348.966325 -348.957958 -348.957014 -348.999028  31.690 -1864.370655 -1876.895734 -1888.158266 -1731.393340
18158    gdb_18159                 CC1C2CC(CO)N12       3.08984    1.736740    1.462030   2.6830   70.83 -0.2325  0.0686  0.3011   946.8955  0.166014 -365.005394 -364.997349 -364.996405 -365.037769  30.596 -1740.282632 -1752.120590 -1762.790125 -1613.476869
18159    gdb_18160                 CC1C2OC(CO)C12       3.58837    1.573500    1.386900   2.4744   67.38 -0.2421  0.0658  0.3079   961.4569  0.153647 -384.888069 -384.880195 -384.879251 -384.920299  29.779 -1678.931077 -1689.987786 -1700.064326 -1558.771889
18160    gdb_18161                 CCC1CC2C(C)C12       3.39037    1.455160    1.276050   0.1865   81.82 -0.2454  0.0833  0.3286  1095.1606  0.200687 -313.045780 -313.037220 -313.036276 -313.078536  32.957 -2050.562615 -2064.744318 -2077.192842 -1904.503620
18161    gdb_18162                 CCC1CC2C(O)C12       3.53298    1.514470    1.334000   1.4518   74.58 -0.2443  0.0760  0.3204  1026.3425  0.177149 -348.973420 -348.965164 -348.964220 -349.005840  31.635 -1868.822831 -1881.417564 -1892.680096 -1735.667931
18162    gdb_18163                 CCC1OC2C(C)C12       3.29993    1.569240    1.372650   1.5292   74.57 -0.2309  0.0769  0.3078  1022.1971  0.176616 -348.966472 -348.958178 -348.957234 -348.999122  31.391 -1864.462898 -1877.033786 -1888.296318 -1731.452326
18163    gdb_18164                 CCC1OC2C(O)C12       3.69075    1.598610    1.425570   1.6020   67.11 -0.2333  0.0662  0.2995   954.8407  0.153292 -384.892920 -384.885108 -384.884164 -384.924965  29.797 -1681.975124 -1693.070738 -1703.147277 -1561.699846
18164    gdb_18165                 CN1C2CC(CO)C12       3.69558    1.472990    1.304320   1.3336   71.69 -0.2293  0.0733  0.3026  1007.6918  0.165185 -364.999423 -364.991155 -364.990211 -365.032150  30.827 -1736.535776 -1748.233799 -1758.903334 -1609.950896
18165    gdb_18166                 COC1CC2C(C)C12       3.44007    1.627980    1.392990   1.0792   75.35 -0.2428  0.0816  0.3244   997.2018  0.176752 -348.966039 -348.957693 -348.956749 -348.998675  31.264 -1864.191187 -1876.729444 -1887.991976 -1731.171829
18166    gdb_18167                 COC1CC2C(O)C12       3.57028    1.742670    1.487640   2.5443   67.52 -0.2382  0.0720  0.3102   915.5523  0.153842 -384.894663 -384.886930 -384.885985 -384.926528  29.478 -1683.068872 -1694.214059 -1704.289971 -1562.680643
18167    gdb_18168                   COC1CC2C1N2C       4.80237    1.297480    1.274930   1.8173   72.27 -0.2302  0.0844  0.3147  1053.8352  0.164614 -364.996232 -364.988022 -364.987077 -365.028766  30.414 -1734.533395 -1746.267813 -1756.936721 -1607.827405
18168    gdb_18169                 COC1CN2C(C)C12       3.59413    1.623150    1.407420   1.5947   71.60 -0.2291  0.0680  0.2971   973.7368  0.165229 -365.002756 -364.994585 -364.993641 -365.035242  30.351 -1738.627264 -1750.386155 -1761.055690 -1611.891153
18169    gdb_18170                 OCC1CC2C(O)C12       3.61237    1.532130    1.342650   1.3874   67.48 -0.2466  0.0746  0.3212   970.7585  0.153756 -384.894454 -384.886389 -384.885445 -384.926790  30.375 -1682.937722 -1693.874577 -1703.951116 -1562.845050
18170    gdb_18171                 OCC1OC2C(O)C12       3.77155    1.608650    1.434450   2.0997   59.79 -0.2420  0.0481  0.2901   902.2791  0.130075 -420.813476 -420.805961 -420.805017 -420.845322  28.405 -1495.790066 -1505.294317 -1514.184865 -1388.504852
18171    gdb_18172                 C#CC1=CCC2CC12       4.67068    1.601430    1.297490   0.8148   79.59 -0.2197 -0.0172  0.2024   940.5943  0.131115 -309.439158 -309.432253 -309.431308 -309.469972  27.457 -1670.929710 -1680.818625 -1689.708545 -1563.764978
18172    gdb_18173                 C#CC1=CCC2NC12       4.83851    1.603700    1.300770   1.7502   76.27 -0.2246 -0.0212  0.2034   922.0746  0.119719 -325.477625 -325.470865 -325.469921 -325.508348  26.625 -1546.463928 -1555.554650 -1563.852202 -1445.619466
18173    gdb_18174                 C#CC1=CCC2OC12       4.97666    1.605410    1.307480   1.8753   72.15 -0.2330 -0.0320  0.2010   903.7179  0.106881 -345.360780 -345.354110 -345.353166 -345.391465  25.889 -1485.413577 -1493.672223 -1501.376778 -1391.282834
18174    gdb_18175                 C#CC1=NCC2CN12       4.85604    1.739350    1.392480   1.7264   70.79 -0.2450 -0.0387  0.2062   864.4572  0.107990 -341.529792 -341.523196 -341.522252 -341.560415  25.338 -1430.595018 -1438.899472 -1446.604028 -1336.065180
18175    gdb_18176                 N#CC1=CCC2CC12       4.67343    1.611700    1.304390   4.6091   72.98 -0.2517 -0.0423  0.2094   914.3592  0.120988 -325.545176 -325.538663 -325.537719 -325.575805  25.235 -1588.852788 -1598.098506 -1606.396057 -1487.949341
18176    gdb_18177                 N#CC1=CCC2NC12       4.84864    1.613500    1.308090   5.0155   69.65 -0.2561 -0.0464  0.2097   895.6620  0.109561 -341.583385 -341.577015 -341.576070 -341.613925  24.410 -1464.225108 -1472.671379 -1480.375307 -1369.643187
18177    gdb_18178                 N#CC1=CCC2OC12       4.98565    1.614980    1.314500   4.7076   65.58 -0.2693 -0.0579  0.2114   877.6296  0.096696 -361.465398 -361.459114 -361.458170 -361.495902  23.690 -1402.458142 -1410.069826 -1417.181386 -1314.591194
18178    gdb_18179                 N#CC1=CCN2CC12       4.97150    1.612320    1.321400   3.5137   69.57 -0.2450 -0.0527  0.1923   888.6318  0.109200 -341.578687 -341.572324 -341.571380 -341.609211  24.279 -1461.277071 -1469.727734 -1477.432290 -1366.685109
18179    gdb_18180                 N#CC1=NCC2CN12       4.85858    1.749890    1.399010   5.2240   64.62 -0.2696 -0.0660  0.2037   840.4245  0.097596 -357.630914 -357.624663 -357.623718 -357.661356  23.364 -1345.445812 -1353.077576 -1360.188508 -1257.179769
18180    gdb_18181                 C#CC1C=CC2CC12       4.14947    1.800680    1.472770   0.7901   74.63 -0.2326  0.0137  0.2462   869.7665  0.131134 -309.426802 -309.419945 -309.419001 -309.457634  27.291 -1663.176209 -1673.095244 -1681.985791 -1556.022772
18181    gdb_18182                 C#CC1C=CC2CN12       4.25533    1.893570    1.535990   1.5216   71.18 -0.2274  0.0039  0.2312   828.7534  0.119243 -325.461672 -325.454964 -325.454020 -325.492347  26.386 -1536.453276 -1545.576630 -1553.874181 -1435.578695
18182    gdb_18183                 C#CC1C=CC2NC12       4.26562    1.812530    1.478710   1.9700   71.30 -0.2336  0.0065  0.2401   851.8842  0.119667 -325.463605 -325.456873 -325.455929 -325.494362  26.492 -1537.666251 -1546.774544 -1555.072096 -1436.843125
18183    gdb_18184                 C#CC1C=CC2OC12       4.35013    1.829990    1.497650   2.0220   67.22 -0.2520 -0.0080  0.2439   830.9090  0.106897 -345.346756 -345.340113 -345.339169 -345.377506  25.715 -1476.613391 -1484.888979 -1492.593535 -1382.523436
18184    gdb_18185                 C#CC1N=CN2CC12       4.39953    1.862790    1.537490   1.8101   66.67 -0.2526 -0.0075  0.2451   814.5841  0.108035 -341.522007 -341.515436 -341.514492 -341.552682  25.223 -1425.709861 -1434.030002 -1441.734558 -1331.212653
18185    gdb_18186                 N#CC1C=CC2CC12       4.15678    1.826070    1.488050   4.2036   69.37 -0.2525 -0.0049  0.2476   842.5021  0.120954 -325.535742 -325.529267 -325.528322 -325.566383  25.136 -1582.932868 -1592.202431 -1600.499355 -1482.036951
18186    gdb_18187                 N#CC1C=CC2CN12       4.26313    1.921000    1.552610   4.0808   65.94 -0.2469 -0.0155  0.2314   802.3141  0.108974 -341.568633 -341.562289 -341.561345 -341.599124  24.298 -1454.968095 -1463.430682 -1471.135237 -1360.355426
18187    gdb_18188                 N#CC1C=CC2NC12       4.26947    1.843340    1.498020   5.2254   66.04 -0.2548 -0.0120  0.2428   823.2749  0.109472 -341.572258 -341.565912 -341.564968 -341.602809  24.343 -1457.242815 -1465.704147 -1473.408702 -1362.667796
18188    gdb_18189                 N#CC1C=CC2OC12       4.35918    1.856660    1.513580   5.0850   62.03 -0.2742 -0.0272  0.2469   803.9515  0.096673 -361.453982 -361.447722 -361.446778 -361.484524  23.586 -1395.294499 -1402.921244 -1410.032803 -1307.451397
18189    gdb_18190                 N#CC1N=CN2CC12       4.40881    1.888630    1.554530   3.6031   61.61 -0.2716 -0.0276  0.2440   788.0647  0.097741 -357.628177 -357.621973 -357.621029 -357.658664  23.139 -1343.728320 -1351.389577 -1358.501137 -1255.490514
18190    gdb_18191                  C#CC1CCC2CC12       4.11819    1.645310    1.358990   0.8649   76.63 -0.2515  0.0593  0.3108   943.8150  0.155167 -310.638422 -310.631206 -310.630262 -310.669624  28.800 -1795.627044 -1807.097908 -1817.174448 -1675.334823
18191    gdb_18192                  C#CC1CCC2CN12       4.21177    1.730900    1.418140   1.7662   73.12 -0.2336  0.0447  0.2783   900.5973  0.143344 -326.673850 -326.666770 -326.665826 -326.704933  27.916 -1669.254261 -1679.921287 -1689.404830 -1555.264741
18192    gdb_18193                  C#CC1CCC2NC12       4.28939    1.651340    1.369460   1.9095   73.52 -0.2347  0.0604  0.2952   923.0557  0.143763 -326.680455 -326.673369 -326.672425 -326.711567  28.006 -1673.398958 -1684.062219 -1693.545762 -1559.427636
18193    gdb_18194                  C#CC1CCC2OC12       4.39812    1.660340    1.381520   2.0546   69.67 -0.2525  0.0530  0.3055   903.4423  0.130931 -346.564574 -346.557567 -346.556623 -346.595692  27.222 -1612.953526 -1622.777807 -1631.668355 -1505.723533
18194    gdb_18195                  C#CC1COC2CC12       4.28899    1.686120    1.401190   0.9542   69.08 -0.2354  0.0494  0.2848   891.7290  0.130966 -346.552350 -346.545353 -346.544409 -346.583440  27.324 -1605.282856 -1615.113412 -1624.003960 -1498.035293
18195    gdb_18196                  C#CC1OCC2CC12       4.30183    1.736340    1.432350   1.8029   69.95 -0.2569  0.0375  0.2943   883.4673  0.130906 -346.555801 -346.548822 -346.547878 -346.586868  27.156 -1607.448390 -1617.290241 -1626.180788 -1500.186394
18196    gdb_18197                  C#CC1OCC2NC12       4.36705    1.760130    1.444100   3.1157   66.89 -0.2441  0.0389  0.2830   863.6329  0.119336 -362.592978 -362.586089 -362.585144 -362.624055  26.392 -1482.173120 -1491.182267 -1499.479191 -1381.294774
18197    gdb_18198                  C#CC1OCC2OC12       4.46408    1.774530    1.460420   2.3780   63.06 -0.2575  0.0322  0.2896   843.1994  0.106493 -382.475902 -382.469094 -382.468150 -382.506989  25.599 -1420.977815 -1429.149237 -1436.853793 -1326.843308
18198    gdb_18199                  N#CC1CCC2CC12       4.11593    1.665010    1.371220   4.3000   71.35 -0.2872  0.0401  0.3273   915.9564  0.145026 -326.747701 -326.740861 -326.739917 -326.778723  26.648 -1715.596428 -1726.414056 -1735.897599 -1601.568630
18199    gdb_18200                  N#CC1CCC2CN12       4.21313    1.751590    1.431020   4.5661   67.89 -0.2537  0.0241  0.2778   873.7271  0.133128 -342.781334 -342.774617 -342.773673 -342.812244  25.824 -1588.097267 -1598.102898 -1606.993446 -1480.376562
18200    gdb_18201                  N#CC1CCC2NC12       4.28881    1.673280    1.383650   5.1039   68.25 -0.2546  0.0408  0.2954   894.4297  0.133597 -342.789576 -342.782867 -342.781923 -342.820509  25.855 -1593.269196 -1603.279847 -1612.170395 -1485.562924
18201    gdb_18202                  N#CC1CCC2OC12       4.40188    1.678900    1.393110   5.0854   64.46 -0.2806  0.0323  0.3128   876.2305  0.120743 -362.672407 -362.665775 -362.664831 -362.703341  25.089 -1532.015533 -1541.185949 -1549.483501 -1431.047452
18202    gdb_18203                  N#CC1CCN2CC12       4.29132    1.679260    1.397070   3.0388   67.92 -0.2503  0.0318  0.2821   887.4685  0.133273 -342.782212 -342.775493 -342.774549 -342.813174  25.757 -1588.648220 -1598.652596 -1607.543144 -1480.960146
18203    gdb_18204                  N#CC1COC2CC12       4.29101    1.706570    1.413930   3.1575   64.03 -0.2540  0.0291  0.2831   864.3754  0.120746 -362.660087 -362.653462 -362.652518 -362.690988  25.207 -1524.284622 -1533.459431 -1541.756983 -1423.295834
18204    gdb_18205                  N#CC1NCC2CC12       3.54164    1.936000    1.551260   5.0959   66.92 -0.2490  0.0236  0.2726   843.3979  0.133351 -342.776793 -342.769903 -342.768959 -342.808306  26.116 -1585.247749 -1595.144821 -1604.035368 -1477.905432
18205    gdb_18206                  N#CC1NCC2NC12       4.34367    1.730120    1.416600   5.7024   65.17 -0.2363  0.0317  0.2680   865.4388  0.121634 -358.820453 -358.813753 -358.812809 -358.851401  25.456 -1464.040620 -1473.167739 -1481.465290 -1362.721135
18206    gdb_18207                  N#CC1NCC2OC12       4.45911    1.735740    1.426500   5.7085   61.33 -0.2492  0.0240  0.2732   847.2622  0.108777 -378.702990 -378.696377 -378.695433 -378.733926  24.689 -1402.602469 -1410.895628 -1418.600184 -1308.013018
18207    gdb_18208                  N#CC1OCC2CC12       4.28699    1.762330    1.448590   4.8877   64.71 -0.2803  0.0164  0.2967   855.6035  0.120626 -362.662364 -362.655730 -362.654786 -362.693280  25.112 -1525.713460 -1534.882621 -1543.180173 -1424.734084
18208    gdb_18209                  N#CC1OCC2NC12       4.34273    1.794860    1.466720   6.0206   61.66 -0.2647  0.0181  0.2828   833.6846  0.109055 -378.699600 -378.693053 -378.692108 -378.730544  24.341 -1400.475214 -1408.809788 -1416.513716 -1305.890782
18209    gdb_18210                  N#CC1OCC2OC12       4.44629    1.805310    1.480400   5.5473   57.88 -0.2848  0.0100  0.2947   814.7366  0.096187 -398.581090 -398.574625 -398.573681 -398.612036  23.567 -1338.380061 -1345.877538 -1352.989098 -1250.534448
18210    gdb_18211                 O=CC1=CCC2CC12       4.26010    1.674360    1.312180   3.4233   72.74 -0.2463 -0.0546  0.1916   922.9412  0.131558 -346.618288 -346.611543 -346.610599 -346.649252  25.961 -1646.659545 -1656.648233 -1665.538780 -1539.332915
18211    gdb_18212                 O=CC1=CCC2NC12       4.40147    1.679760    1.318480   3.5320   69.28 -0.2431 -0.0571  0.1860   903.1986  0.120161 -362.657017 -362.650407 -362.649463 -362.687898  25.141 -1522.358169 -1531.542391 -1539.839943 -1421.356831
18212    gdb_18213                 O=CC1=CCC2OC12       4.51997    1.681160    1.325500   4.0482   65.17 -0.2551 -0.0661  0.1891   885.2871  0.107304 -382.539256 -382.532724 -382.531780 -382.570120  24.427 -1460.733020 -1469.077635 -1476.782191 -1366.458578
18213    gdb_18214                 O=CC1=CCN2CC12       4.49186    1.680660    1.330480   3.1189   69.14 -0.2351 -0.0643  0.1708   896.4980  0.119771 -362.652075 -362.645458 -362.644514 -362.682976  25.029 -1519.257020 -1528.436849 -1536.734400 -1418.268231
18214    gdb_18215                 O=CC1=CNC2CC12       4.44742    1.682960    1.322670   5.5259   71.54 -0.2043 -0.0284  0.1759   897.5887  0.120235 -362.670889 -362.664105 -362.663160 -362.701807  25.908 -1531.062974 -1540.138009 -1548.434933 -1430.084853
18215    gdb_18216                 O=CC1=NCC2CN12       4.42949    1.822030    1.405610   3.4700   63.78 -0.2557 -0.0757  0.1800   848.6000  0.108288 -378.706656 -378.700132 -378.699188 -378.737565  24.096 -1404.902917 -1413.251924 -1420.956480 -1310.296523
18216    gdb_18217                 O=CC1C=CC2CC12       4.40063    1.629770    1.349110   3.0169   70.27 -0.2408 -0.0246  0.2162   907.7903  0.131258 -346.606277 -346.599434 -346.598490 -346.637773  26.065 -1639.122534 -1649.049726 -1657.940274 -1532.129739
18217    gdb_18218                 O=CC1C=CC2CN12       4.26701    1.829420    1.489740   2.1035   65.61 -0.2300 -0.0300  0.2000   835.9488  0.118971 -362.641142 -362.634344 -362.633400 -362.672885  25.234 -1512.396464 -1521.462714 -1529.760265 -1411.936038
18218    gdb_18219                 O=CC1C=CC2NC12       4.44653    1.680030    1.382900   3.6970   66.80 -0.2348 -0.0261  0.2087   876.5204  0.119890 -362.645439 -362.638754 -362.637810 -362.676720  25.231 -1515.092870 -1524.230029 -1532.527580 -1414.342535
18219    gdb_18220                 O=CC1C=CC2OC12       4.53132    1.697980    1.400760   3.0811   62.69 -0.2471 -0.0372  0.2100   854.4334  0.107078 -382.527785 -382.521187 -382.520243 -382.559020  24.492 -1453.534865 -1461.838064 -1469.542619 -1359.493228
18220    gdb_18221                 O=CC1N=CN2CC12       4.05962    2.016730    1.566270   0.9592   61.28 -0.2470 -0.0365  0.2105   788.7729  0.108012 -378.702468 -378.695922 -378.694977 -378.733597  24.016 -1402.274910 -1410.610112 -1418.314040 -1307.806567
18221    gdb_18222                 O=CN1C=CC2CC12       4.96468    1.673840    1.359170   3.6579   69.76 -0.2134 -0.0100  0.2034   881.5588  0.120558 -362.680028 -362.673555 -362.672611 -362.710690  25.018 -1536.797779 -1546.067969 -1554.365521 -1435.659016
18222    gdb_18223                 O=CN1C=NC2CC12       5.11977    1.694720    1.384340   3.4822   64.72 -0.2440 -0.0307  0.2133   854.8272  0.109018 -378.737634 -378.731292 -378.730348 -378.768257  23.892 -1424.341891 -1432.805105 -1440.509660 -1329.556029
18223    gdb_18224                  O=CC1CCC2CC12       4.17912    1.526480    1.279460   3.0159   71.76 -0.2412 -0.0165  0.2247   973.2623  0.155354 -347.817171 -347.810011 -347.809067 -347.848858  27.528 -1771.117797 -1782.623175 -1792.699714 -1650.873895
18224    gdb_18225                  O=CC1CCC2CN12       3.96622    1.758080    1.452060   2.1730   67.24 -0.2419 -0.0260  0.2159   884.1812  0.143324 -363.853399 -363.846328 -363.845383 -363.885098  26.659 -1645.247022 -1655.919067 -1665.401983 -1531.388024
18225    gdb_18226                  O=CC1CCC2NC12       4.32372    1.546260    1.297240   3.5441   68.53 -0.2331 -0.0155  0.2176   947.1662  0.143918 -363.860254 -363.853187 -363.852243 -363.891926  26.759 -1649.548596 -1660.223152 -1669.706695 -1535.672655
18226    gdb_18227                  O=CC1CCC2OC12       4.43449    1.552400    1.306220   3.1452   64.67 -0.2473 -0.0238  0.2235   928.0424  0.131021 -383.743720 -383.736714 -383.735770 -383.775442  26.008 -1588.693401 -1598.517682 -1607.408229 -1481.586400
18227    gdb_18228                  O=CC1CCN2CC12       3.90078    1.748500    1.494970   1.4450   67.76 -0.2356 -0.0244  0.2112   875.7392  0.143615 -363.852963 -363.845919 -363.844975 -363.884610  26.518 -1644.973428 -1655.662416 -1665.145960 -1531.081799
18228    gdb_18229                  O=CC1COC2CC12       3.82897    1.821740    1.553850   2.6029   63.84 -0.2386 -0.0274  0.2112   841.6837  0.131102 -383.731004 -383.724021 -383.723077 -383.762677  25.999 -1580.713996 -1590.552710 -1599.443257 -1473.576247
18229    gdb_18230                  O=CC1NCC2OC12       4.46867    1.620980    1.346950   3.7607   61.39 -0.2318 -0.0245  0.2073   892.9151  0.119123 -399.778407 -399.771404 -399.770460 -399.810246  25.644 -1461.855634 -1470.792617 -1479.090169 -1361.199425
18230    gdb_18231                  O=CC1OCC2CC12       3.90795    1.837290    1.559560   3.7792   64.64 -0.2452 -0.0203  0.2249   843.6223  0.130871 -383.734118 -383.727168 -383.726224 -383.765657  25.883 -1582.668059 -1592.527481 -1601.418028 -1475.446224
18231    gdb_18232                  O=CC1OCC2NC12       4.33163    1.693470    1.389540   4.0751   61.33 -0.2402 -0.0237  0.2165   875.0670  0.119327 -399.775675 -399.768736 -399.767791 -399.807451  25.328 -1460.141279 -1469.118423 -1477.415347 -1359.445538
18232    gdb_18233                  O=CC1OCC2OC12       4.44415    1.701240    1.400140   3.5036   57.63 -0.2540 -0.0325  0.2214   856.3091  0.106411 -419.657894 -419.651032 -419.650088 -419.689686  24.567 -1398.503580 -1406.640490 -1414.345045 -1304.555443
18233    gdb_18234                  O=CN1CCC2CC12       4.47218    1.617240    1.325640   4.1123   69.83 -0.2262  0.0324  0.2586   930.7036  0.144294 -363.883918 -363.876874 -363.875930 -363.915630  26.577 -1664.397969 -1675.086957 -1684.570501 -1550.547129
18234    gdb_18235                  CN=C1OCC2CC12       4.68178    1.627820    1.340590   2.7293   71.74 -0.2387  0.0301  0.2688   946.2159  0.143483 -363.867293 -363.859948 -363.859003 -363.899099  27.308 -1653.965632 -1664.465740 -1673.948656 -1540.173777
18235    gdb_18236                  CN=C1OCC2CN12       4.69898    1.712230    1.390420   3.4990   67.99 -0.2440  0.0320  0.2760   906.1675  0.131548 -379.903874 -379.896616 -379.895672 -379.935726  26.415 -1528.316367 -1537.981888 -1546.872436 -1420.930752
18236    gdb_18237                  CN=C1OCC2NC12       4.81190    1.635890    1.341470   3.2542   68.41 -0.2370  0.0205  0.2575   927.3358  0.132002 -379.904123 -379.896913 -379.895969 -379.935859  26.516 -1528.472617 -1538.168259 -1547.058806 -1421.014211
18237    gdb_18238                  CN=C1OCC2OC12       4.90065    1.644390    1.349790   2.8281   64.59 -0.2502  0.0064  0.2566   907.4719  0.119141 -399.786037 -399.778922 -399.777978 -399.817729  25.767 -1466.643528 -1475.510230 -1483.807781 -1365.895075
18238    gdb_18239                  CCC1=CCC2CC12       3.95550    1.506440    1.272020   0.2259   80.85 -0.2168  0.0296  0.2464  1047.7536  0.178430 -311.877202 -311.869478 -311.868534 -311.909310  30.029 -1945.121023 -1958.050218 -1969.312750 -1812.026364
18239    gdb_18240                  CCC1=CCC2NC12       4.06845    1.508790    1.272720   1.4703   77.43 -0.2238  0.0227  0.2464  1029.2206  0.167005 -327.915679 -327.908082 -327.907138 -327.947709  29.232 -1820.661515 -1832.781224 -1843.450760 -1693.895285
18240    gdb_18241                  CCC1=CCC2OC12       4.16556    1.507970    1.279640   1.8274   73.30 -0.2344  0.0092  0.2435  1010.5399  0.154189 -347.799384 -347.791873 -347.790929 -347.831383  28.515 -1759.956295 -1771.241416 -1781.317956 -1639.908175
18241    gdb_18242                  COC1=NCC2CN12       4.67769    1.736130    1.396710   1.1201   65.51 -0.2365  0.0336  0.2701   897.5771  0.132370 -379.905188 -379.898180 -379.897236 -379.936413  26.054 -1529.140914 -1538.963312 -1547.853860 -1421.361851
18242    gdb_18243                  OCC1=CCC2CC12       4.43146    1.486580    1.219280   1.4740   73.51 -0.2158  0.0329  0.2487  1010.1224  0.154693 -347.796684 -347.789138 -347.788194 -347.828544  28.853 -1758.262020 -1769.525179 -1779.601719 -1638.126677
18243    gdb_18244                  OCC1=CCC2NC12       4.50364    1.481070    1.224750   1.8554   69.59 -0.2296  0.0190  0.2486   990.6616  0.143671 -363.836595 -363.829339 -363.828394 -363.868148  27.836 -1634.702361 -1645.258317 -1654.741233 -1520.751746
18244    gdb_18245                  OCC1=CCC2OC12       4.68652    1.488730    1.223070   1.8546   66.01 -0.2328  0.0122  0.2450   972.9696  0.130444 -383.718769 -383.711439 -383.710495 -383.750512  27.332 -1573.036424 -1582.657392 -1591.547939 -1465.942600
18245    gdb_18246                  OCC1=CCN2CC12       4.71476    1.482560    1.231070   2.3452   69.99 -0.2136  0.0218  0.2354   984.9166  0.142966 -363.832034 -363.824636 -363.823692 -363.863810  27.879 -1631.840292 -1642.307142 -1651.790686 -1518.029612
18246    gdb_18247                  OCC1=NCC2CN12       4.60374    1.628830    1.323210   3.3155   65.26 -0.2516 -0.0002  0.2514   919.8980  0.132003 -379.901673 -379.894587 -379.893642 -379.933032  26.588 -1526.935220 -1536.708673 -1545.598593 -1419.240243
18247    gdb_18248                  CCC1C=CC2CC12       4.19014    1.534060    1.276330   0.2514   79.64 -0.2242  0.0219  0.2461  1026.6961  0.178484 -311.870444 -311.862833 -311.861888 -311.902261  29.896 -1940.880317 -1953.880421 -1965.142325 -1807.603053
18248    gdb_18249                  CCC1C=CC2NC12       4.21110    1.576110    1.304430   1.4465   76.14 -0.2295  0.0143  0.2438   995.3698  0.167120 -327.909466 -327.901987 -327.901042 -327.941233  29.052 -1816.762802 -1828.956557 -1839.625465 -1689.831536
18249    gdb_18250                  CCC1C=CC2OC12       4.28034    1.591030    1.318270   1.7293   71.96 -0.2440  0.0002  0.2442   972.8516  0.154359 -347.793290 -347.785902 -347.784958 -347.825032  28.299 -1756.132255 -1767.494560 -1777.571100 -1635.922866
18250    gdb_18251                  COC1C=CC2CC12       4.29283    1.667610    1.371410   0.8920   73.21 -0.2304  0.0113  0.2418   944.6502  0.154503 -347.783888 -347.776467 -347.775523 -347.815698  28.248 -1750.232415 -1761.574013 -1771.650552 -1630.065697
18251    gdb_18252                  COC1C=CC2NC12       4.42446    1.665060    1.366210   1.9993   69.69 -0.2293  0.0048  0.2342   930.3627  0.142982 -363.818672 -363.811363 -363.810419 -363.850448  27.462 -1623.455517 -1633.978215 -1643.461759 -1509.644837
18252    gdb_18253                  COC1C=CC2OC12       4.52059    1.671890    1.373780   2.7628   65.49 -0.2486 -0.0093  0.2393   911.4802  0.130198 -383.701367 -383.694134 -383.693190 -383.733151  26.728 -1562.116512 -1571.798348 -1580.688896 -1455.048416
18253    gdb_18254                  OCC1C=CC2CC12       4.28031    1.567860    1.300590   1.4043   72.35 -0.2246  0.0235  0.2481   963.6647  0.155136 -347.792019 -347.784653 -347.783709 -347.823559  28.578 -1755.334691 -1766.710801 -1776.787341 -1634.998545
18254    gdb_18255                  OCC1C=CC2CN12       4.10651    1.759540    1.397490   2.4454   68.51 -0.2276  0.0036  0.2312   894.9391  0.143706 -363.830569 -363.823552 -363.822607 -363.861731  27.393 -1630.920991 -1641.626922 -1651.109838 -1516.725021
18255    gdb_18256                  OCC1C=CC2NC12       4.25202    1.604090    1.325600   2.0189   68.60 -0.2357  0.0064  0.2420   934.7658  0.143923 -363.831000 -363.823798 -363.822853 -363.862479  27.739 -1631.191448 -1641.781290 -1651.264206 -1517.194398
18256    gdb_18257                  OCC1C=CC2OC12       4.37552    1.627600    1.344040   0.7804   64.68 -0.2445  0.0014  0.2459   910.5062  0.130953 -383.714844 -383.707685 -383.706741 -383.746325  27.016 -1570.573451 -1580.301723 -1589.192270 -1463.315220
18257    gdb_18258                   CCC1CCC2CC12       3.96536    1.457690    1.216670   0.1844   81.03 -0.2591  0.0856  0.3448  1089.9951  0.202471 -313.081200 -313.073268 -313.072324 -313.113287  31.358 -2072.788984 -2087.364763 -2099.813286 -1926.310185
18258    gdb_18259                   CCC1CCC2OC12       4.15230    1.486990    1.242890   1.7613   73.93 -0.2541  0.0886  0.3427  1041.8066  0.178332 -349.009103 -349.001373 -349.000429 -349.041131  29.765 -1891.214235 -1904.139037 -1915.401569 -1757.813351
18259    gdb_18260                   CCC1COC2CC12       4.13146    1.493500    1.249520   1.5160   73.54 -0.2264  0.0832  0.3096  1036.2431  0.178336 -348.995921 -348.988208 -348.987264 -349.027882  29.890 -1882.942411 -1895.877881 -1907.140413 -1749.499485
18260    gdb_18261                   CCC1OCC2CC12       4.18940    1.547790    1.295220   1.4136   74.61 -0.2469  0.0882  0.3352  1017.3814  0.178425 -349.005802 -348.998117 -348.997172 -349.037691  29.745 -1889.142827 -1902.095868 -1913.357772 -1755.654720
18261    gdb_18262                   CCC1OCC2NC12       4.22201    1.580510    1.313250   2.7073   71.51 -0.2369  0.0746  0.3115   991.1138  0.166863 -365.044612 -365.037003 -365.036059 -365.076546  28.988 -1764.892280 -1777.003832 -1787.673367 -1637.809785
18262    gdb_18263                   CCC1OCC2OC12       4.29988    1.591710    1.323850   2.0158   67.67 -0.2533  0.0892  0.3425   970.1921  0.154055 -384.928158 -384.920635 -384.919691 -384.960088  28.204 -1704.087286 -1715.364250 -1725.440790 -1583.739845
18263    gdb_18264                   COC1CCC2CC12       4.09234    1.560980    1.290330   1.1251   74.59 -0.2423  0.0834  0.3257  1012.5586  0.178593 -348.996268 -348.988559 -348.987614 -349.028266  29.691 -1883.160157 -1896.098137 -1907.360041 -1749.740448
18264    gdb_18265                   COC1CCC2NC12       4.24558    1.565090    1.298240   1.8345   71.33 -0.2302  0.0772  0.3074   991.5285  0.167159 -365.037174 -365.029597 -365.028653 -365.069085  28.895 -1760.224868 -1772.356500 -1783.026035 -1633.127941
18265    gdb_18266                   COC1CCC2OC12       4.34544    1.571100    1.306040   2.6960   67.43 -0.2479  0.0811  0.3291   972.0853  0.154314 -384.921350 -384.913846 -384.912902 -384.953269  28.139 -1699.815204 -1711.104091 -1721.180631 -1579.460861
18266    gdb_18267                   COC1CCN2CC12       4.29635    1.563330    1.307660   1.8730   70.92 -0.2299  0.0811  0.3110   985.8062  0.166924 -365.030945 -365.023368 -365.022424 -365.062873  28.763 -1756.316115 -1768.447746 -1779.117282 -1629.229855
18267    gdb_18268                   COC1COC2CC12       4.25001    1.606440    1.329460   1.2093   67.18 -0.2316  0.0791  0.3107   958.3332  0.154244 -384.909560 -384.902010 -384.901065 -384.941567  28.295 -1692.416873 -1703.676895 -1713.752807 -1572.117750
18268    gdb_18269                   COC1OCC2CC12       4.28977    1.674230    1.381130   1.2693   68.01 -0.2554  0.0896  0.3450   939.1637  0.154653 -384.925792 -384.918292 -384.917348 -384.957739  28.008 -1702.602599 -1713.893996 -1723.970536 -1582.265826
18269    gdb_18270                   COC1OCC2NC12       4.37193    1.688350    1.386360   2.5829   64.86 -0.2410  0.0736  0.3145   920.5365  0.143036 -400.961652 -400.954233 -400.953289 -400.993649  27.251 -1576.500901 -1586.953946 -1596.437489 -1462.572877
18270    gdb_18271                   COC1OCC2OC12       4.45912    1.700480    1.398120   2.5282   60.99 -0.2576  0.0765  0.3342   900.1294  0.130221 -420.844601 -420.837258 -420.836314 -420.876621  26.474 -1515.321283 -1524.933466 -1533.824014 -1408.145256
18271    gdb_18272                   OCC1CCC2CC12       4.04308    1.484330    1.234730   1.1769   73.92 -0.2600  0.0799  0.3399  1028.1119  0.179070 -349.002431 -348.994726 -348.993781 -349.034342  30.068 -1887.027495 -1899.967985 -1911.229889 -1753.553193
18272    gdb_18273                   OCC1CCC2CN12       3.57869    1.788760    1.510330   0.9142   69.94 -0.2315  0.0767  0.3083   905.9213  0.167874 -365.041461 -365.034078 -365.033134 -365.072932  28.924 -1762.914999 -1775.168368 -1785.837903 -1635.541968
18273    gdb_18274                   OCC1CCC2NC12       4.14334    1.506390    1.252270   1.6879   70.67 -0.2325  0.0786  0.3111  1001.1522  0.167726 -365.045329 -365.037727 -365.036782 -365.077231  29.260 -1765.342204 -1777.458148 -1788.127056 -1638.239629
18274    gdb_18275                   OCC1CCC2OC12       4.23439    1.514450    1.261050   0.9851   66.85 -0.2565  0.0777  0.3342   980.6982  0.154866 -384.930113 -384.922587 -384.921643 -384.962026  28.500 -1705.314066 -1716.589148 -1726.665687 -1584.955957
18275    gdb_18276                   OCC1CCN2CC12       4.25736    1.481440    1.247380   2.1606   70.35 -0.2272  0.0756  0.3028  1002.5825  0.167469 -365.038412 -365.030849 -365.029905 -365.070250  29.103 -1761.001725 -1773.142141 -1783.811677 -1633.858988
18276    gdb_18277                   OCC1COC2CC12       4.20625    1.529210    1.274320   2.5505   66.52 -0.2268  0.0728  0.2997   972.1925  0.154940 -384.917231 -384.909750 -384.908805 -384.949009  28.588 -1697.230495 -1708.533815 -1718.609727 -1576.787672
18277    gdb_18278                   OCC1OCC2CC12       4.24874    1.582360    1.318800   2.6911   67.04 -0.2477  0.0814  0.3291   953.9953  0.155508 -384.928106 -384.920839 -384.919895 -384.959604  28.125 -1704.054655 -1715.492262 -1725.568801 -1583.436130
18278    gdb_18279                   OCC1OCC2NC12       4.27128    1.620820    1.341200   3.7963   63.91 -0.2365  0.0682  0.3047   926.6389  0.143928 -400.966977 -400.959777 -400.958833 -400.998551  27.376 -1579.842386 -1590.432856 -1599.916399 -1465.648926
18279    gdb_18280                   OCC1OCC2OC12       4.35040    1.632640    1.352180   2.8936   60.13 -0.2524  0.0844  0.3368   906.0261  0.131066 -420.850028 -420.842906 -420.841962 -420.881609  26.609 -1518.726775 -1528.477637 -1537.368185 -1411.275271
18280    gdb_18281                  CC1C2CC=CCC12       2.84514    2.075750    1.805080   0.1920   78.99 -0.2328  0.0362  0.2689   876.4440  0.179279 -311.876010 -311.868507 -311.867562 -311.907455  29.512 -1944.373032 -1957.440907 -1968.702811 -1810.862335
18281    gdb_18282                  CC1C2CN=COC12       3.12518    2.167800    1.909540   2.0414   67.44 -0.2444  0.0305  0.2749   797.0170  0.144200 -363.859538 -363.852480 -363.851536 -363.890749  26.792 -1649.099300 -1659.779503 -1669.263046 -1534.934077
18282    gdb_18283                  OC1C2CC=CCC12       2.84558    2.219090    1.935330   1.7821   71.87 -0.2280  0.0199  0.2479   810.5962  0.155909 -347.800146 -347.793101 -347.792157 -347.831065  28.038 -1760.434456 -1772.011997 -1782.088537 -1639.708627
18283    gdb_18284                  OC1C2CN=COC12       3.24095    2.285010    1.969430   2.2469   60.19 -0.2500  0.0270  0.2770   741.5252  0.120414 -399.781330 -399.774507 -399.773563 -399.812381  25.576 -1463.689843 -1472.739778 -1481.037329 -1362.539157
18284    gdb_18285                  CC1C2CCC=CC12       3.18530    1.923480    1.654720   0.2494   79.75 -0.2256  0.0242  0.2498   903.3841  0.179534 -311.874681 -311.867286 -311.866342 -311.905997  29.447 -1943.539073 -1956.674718 -1967.937250 -1809.947427
18285    gdb_18286                  CC1C2COC=NC12       3.04925    2.189190    1.980250   2.1128   67.90 -0.2307  0.0230  0.2537   789.4060  0.144306 -363.860338 -363.853213 -363.852269 -363.891666  26.817 -1649.601307 -1660.239467 -1669.723010 -1535.509503
18286    gdb_18287                  CC1C2OCC=CC12       3.30026    2.040680    1.758050   1.1404   72.99 -0.2298  0.0138  0.2437   842.2953  0.155008 -347.791472 -347.784212 -347.783268 -347.822744  28.089 -1754.991443 -1766.434070 -1776.510609 -1634.487125
18287    gdb_18288                  OC1C2CCC=CC12       3.19376    2.043950    1.745300   1.5869   72.30 -0.2278  0.0102  0.2380   837.8447  0.156067 -347.799169 -347.792152 -347.791207 -347.830130  28.024 -1759.821380 -1771.416491 -1781.492403 -1639.121906
18288    gdb_18289                  OC1C2COC=NC12       3.06912    2.344110    2.156000   2.6140   60.67 -0.2366  0.0080  0.2446   722.7010  0.120808 -399.782086 -399.775551 -399.774607 -399.812523  25.372 -1464.164240 -1473.394897 -1481.692449 -1362.628263
18289    gdb_18290                  OC1C2OCC=CC12       3.36910    2.148210    1.828760   2.0792   65.44 -0.2239  0.0079  0.2318   782.8118  0.131849 -383.714753 -383.708068 -383.707124 -383.745390  26.392 -1570.516348 -1580.542059 -1589.432606 -1462.728499
18290    gdb_18291                   CC1C2CCCCC12       2.86191    1.883770    1.643990   0.0779   80.78 -0.2533  0.0775  0.3308   948.1634  0.203328 -313.078245 -313.070445 -313.069500 -313.109995  31.010 -2070.934695 -2085.593305 -2098.041201 -1924.244426
18291    gdb_18292                   CC1C2CCCOC12       3.08320    1.952940    1.677610   1.3781   73.94 -0.2235  0.0784  0.3019   895.8811  0.178666 -348.993795 -348.985891 -348.984947 -349.027320  29.689 -1881.608327 -1894.423943 -1905.686475 -1749.146825
18292    gdb_18293                   CC1C2CCOCC12       2.93831    2.015570    1.789490   1.2716   73.97 -0.2421  0.0795  0.3216   875.2297  0.179689 -348.999352 -348.992000 -348.991055 -349.030528  29.188 -1885.095394 -1898.257396 -1909.519300 -1751.159873
18293    gdb_18294                   CC1C2COCCN12       3.03133    2.077410    1.852690   0.3286   70.81 -0.2148  0.0892  0.3039   841.0787  0.167610 -365.033123 -365.025888 -365.024944 -365.064203  28.422 -1757.682829 -1770.029069 -1780.698605 -1630.064442
18294    gdb_18295                   CC1C2COCOC12       3.08873    2.098680    1.862400   1.7755   66.94 -0.2471  0.0807  0.3278   822.4379  0.155611 -384.923618 -384.916452 -384.915508 -384.954788  27.607 -1701.238395 -1712.739380 -1722.815919 -1580.414047
18295    gdb_18296                   CC1C2OCCOC12       3.15839    2.071830    1.792120   0.7145   67.32 -0.2247  0.0772  0.3019   834.3395  0.154752 -384.910240 -384.902756 -384.901812 -384.942208  28.045 -1692.843579 -1704.145017 -1714.221556 -1572.519984
18296    gdb_18297                   CN1C2CCOCC12       3.03720    2.099160    1.825410   1.1726   70.86 -0.2181  0.0853  0.3034   840.2895  0.167714 -365.032477 -365.025241 -365.024297 -365.063531  28.368 -1757.277459 -1769.623071 -1780.292606 -1629.642756
18297    gdb_18298                   OC1C2CCCCC12       2.87417    2.025030    1.754820   1.2835   73.45 -0.2437  0.0663  0.3099   877.5570  0.179971 -349.004520 -348.997125 -348.996181 -349.035737  29.588 -1888.338361 -1901.473379 -1912.735911 -1754.428568
18298    gdb_18299                   OC1C2CCCOC12       3.45383    1.959340    1.660760   2.2988   66.60 -0.2331  0.0708  0.3040   848.1411  0.155983 -384.920340 -384.913267 -384.912322 -384.951619  27.728 -1699.181420 -1710.740764 -1720.816676 -1578.425471
18299    gdb_18300                   OC1C2CCOCC12       2.95029    2.177430    1.924230   2.4044   66.35 -0.2296  0.0736  0.3032   804.5037  0.156741 -384.925338 -384.918582 -384.917638 -384.955943  27.259 -1702.317710 -1714.075974 -1724.152514 -1581.138820
18300    gdb_18301                   OC1C2COCOC12       3.17168    2.208700    1.939650   2.5210   59.44 -0.2351  0.0745  0.3096   763.6400  0.131997 -420.846854 -420.840032 -420.839088 -420.877712  26.242 -1516.735061 -1526.674176 -1535.564724 -1408.829869
18301    gdb_18302                   OC1C2NCCOC12       3.09222    2.185440    1.877540   3.4002   63.34 -0.2107  0.0603  0.2711   790.2275  0.144739 -400.956014 -400.949245 -400.948301 -400.986738  26.923 -1572.963005 -1583.823931 -1593.307474 -1458.236162
18302    gdb_18303                   OC1C2OCCOC12       3.11431    2.236980    1.927330   1.9980   59.74 -0.2190  0.0598  0.2788   766.2100  0.131697 -420.831765 -420.824980 -420.824036 -420.862545  26.363 -1507.266578 -1517.228911 -1526.119458 -1399.312440
18303    gdb_18304                 O=C1C=CC2CCC12       3.63375    2.173120    1.555730   3.5958   70.35 -0.2321 -0.0434  0.1888   819.8384  0.132655 -346.629133 -346.622664 -346.621720 -346.660060  24.982 -1653.464880 -1663.626760 -1672.517308 -1546.115033
18304    gdb_18305                 O=C1C=CC2CCN12       3.48538    2.484450    1.619200   4.2892   66.84 -0.2415 -0.0350  0.2066   776.8534  0.121662 -362.684642 -362.678503 -362.677559 -362.714900  23.806 -1539.693105 -1549.172884 -1557.470435 -1438.300829
18305    gdb_18306                 O=C1C=CC2COC12       3.71960    2.280320    1.613810   4.5455   63.52 -0.2346 -0.0582  0.1764   770.5043  0.108873 -382.543557 -382.537414 -382.536470 -382.573977  23.259 -1463.431937 -1472.020652 -1479.725208 -1368.878881
18306    gdb_18307                 O=C1C=CC2OCC12       3.84754    2.186450    1.583630   2.0967   62.85 -0.2467 -0.0586  0.1881   775.9543  0.108905 -382.547265 -382.541123 -382.540179 -382.577738  23.259 -1465.758740 -1474.348083 -1482.052639 -1371.238942
18307    gdb_18308          O=C1C=C[NH+]2CC[C-]12       3.46466    2.397200    1.568560   7.2874   69.90 -0.1704 -0.0261  0.1443   792.7687  0.120914 -362.598243 -362.591943 -362.590999 -362.628602  24.648 -1485.476955 -1494.855705 -1503.153256 -1384.148057
18308    gdb_18309                 N=C1CN=C2CCN12       3.77168    2.238860    1.452640   1.6641   69.13 -0.2245 -0.0016  0.2228   830.2227  0.121551 -358.838212 -358.831679 -358.830735 -358.869106  24.606 -1475.184553 -1484.416465 -1492.714017 -1373.831182
18309    gdb_18310                 O=C1CC=C2CCC12       3.68729    2.079850    1.436480   2.5131   71.68 -0.2365 -0.0160  0.2205   857.2162  0.131418 -346.605054 -346.598411 -346.597467 -346.635969  25.797 -1638.355090 -1648.407785 -1657.298332 -1530.997713
18310    gdb_18311                 C1CN2C1=CCC2=O       3.71978    2.188840    1.414710   3.9239   68.88 -0.2056  0.0014  0.2070   843.3862  0.120277 -362.677923 -362.671186 -362.670242 -362.709873  25.008 -1535.476872 -1544.581401 -1552.878952 -1435.146341
18311    gdb_18312                 O=C1CC=C2CNC12       3.69978    2.144500    1.462420   3.1812   68.15 -0.2244 -0.0191  0.2053   830.2836  0.120098 -362.635814 -362.629301 -362.628356 -362.666561  25.058 -1509.053096 -1518.298186 -1526.595110 -1407.967671
18312    gdb_18313                 O=C1CC=C2COC12       3.68648    2.199660    1.495310   3.5290   64.15 -0.2404 -0.0286  0.2118   804.7500  0.107455 -382.510995 -382.504585 -382.503641 -382.541711  24.197 -1442.998989 -1451.420159 -1459.124715 -1348.631675
18313    gdb_18314                 C1CN2C1=NCC2=O       3.83560    2.200080    1.436120   3.5259   64.18 -0.2426 -0.0127  0.2300   819.2224  0.109100 -378.740109 -378.733613 -378.732669 -378.771449  23.779 -1425.894976 -1434.261553 -1441.966109 -1331.559038
18314    gdb_18315                 O=C1CN=C2NCC12       3.85079    2.146750    1.481320   2.1929   63.35 -0.2381 -0.0319  0.2061   803.7322  0.109076 -378.708312 -378.702032 -378.701088 -378.738816  23.983 -1405.942072 -1414.444192 -1422.148747 -1311.081537
18315    gdb_18316                 O=C1CN=C2OCC12       3.93370    2.137440    1.483910   2.4040   58.93 -0.2499 -0.0419  0.2080   787.9819  0.096388 -398.581250 -398.575094 -398.574150 -398.611691  23.132 -1338.480462 -1346.171840 -1353.283399 -1250.317958
18316    gdb_18317                 O=C1NC=C2CCC12       4.15680    2.019070    1.466620   3.1892   68.30 -0.2068 -0.0051  0.2017   827.6042  0.121118 -362.672959 -362.666573 -362.665628 -362.703376  24.995 -1532.361918 -1541.686702 -1549.983626 -1431.069415
18317    gdb_18318                 O=C1NC=C2CNC12       4.17300    2.086120    1.489670   3.1777   65.00 -0.2106 -0.0193  0.1913   801.1623  0.109780 -378.702847 -378.696585 -378.695641 -378.733173  24.195 -1402.512735 -1411.026150 -1418.730706 -1307.540503
18318    gdb_18319                 O=C1NC=C2COC12       4.17766    2.131680    1.513510   4.0355   61.05 -0.2234 -0.0327  0.1907   778.1887  0.097112 -398.577094 -398.570933 -398.569989 -398.607400  23.349 -1335.872535 -1343.560775 -1350.672334 -1247.625316
18319    gdb_18320                  N=C1OCC2CCC12       3.27827    2.310790    1.594250   3.1259   68.51 -0.2529  0.0257  0.2786   826.2084  0.145025 -363.873994 -363.867355 -363.866411 -363.905022  25.690 -1658.170570 -1669.113699 -1678.597243 -1543.890513
18320    gdb_18321                  N=C1OCC2COC12       3.56478    2.274910    1.612570   4.1426   61.80 -0.2568  0.0040  0.2609   789.0956  0.121157 -399.789203 -399.782756 -399.781812 -399.820257  23.979 -1468.630221 -1477.916099 -1486.213651 -1367.481418
18321    gdb_18322                  N=C1OCC2OCC12       3.59711    2.257690    1.608530   2.1439   61.60 -0.2628  0.0150  0.2778   787.3659  0.121203 -399.795241 -399.788863 -399.787919 -399.826127  23.946 -1472.419121 -1481.748297 -1490.045848 -1371.164896
18322    gdb_18323                  O=C1CCC2CCC12       3.16383    2.186270    1.543620   2.9172   70.49 -0.2316 -0.0156  0.2160   860.8032  0.155638 -347.829227 -347.822261 -347.821317 -347.860972  26.938 -1778.683046 -1790.310160 -1800.386699 -1658.475539
18323    gdb_18324                  O=C1CCC2CCN12       3.25841    2.331960    1.515180   3.8499   68.29 -0.2370  0.0207  0.2577   841.8728  0.145125 -363.890747 -363.884078 -363.883134 -363.921742  25.626 -1668.683228 -1679.607532 -1689.091076 -1554.382464
18324    gdb_18325                  O=C1CCC2COC12       3.41371    2.181050    1.598920   3.8362   63.53 -0.2323 -0.0314  0.2008   813.2931  0.132064 -383.746046 -383.739404 -383.738460 -383.777127  25.162 -1590.152987 -1600.205681 -1609.096228 -1482.643752
18325    gdb_18326                  O=C1CCC2OCC12       3.39633    2.189930    1.588540   1.7430   63.60 -0.2415 -0.0248  0.2167   812.2587  0.131971 -383.752751 -383.746154 -383.745210 -383.783742  25.153 -1594.360434 -1604.441367 -1613.331914 -1486.794724
18326    gdb_18327                  O=C1CCN2CCC12       3.22129    2.296920    1.579100   2.1817   67.06 -0.2157 -0.0241  0.1916   828.5659  0.144053 -363.864180 -363.857443 -363.856499 -363.895306  25.999 -1652.012196 -1662.893830 -1672.377373 -1537.793636
18327    gdb_18328                  O=C1CNC2CNC12       3.51812    2.150410    1.577810   2.9666   63.63 -0.2079 -0.0202  0.1878   814.9239  0.133123 -379.902468 -379.895702 -379.894758 -379.933675  25.778 -1527.434090 -1537.408345 -1546.298893 -1419.643731
18328    gdb_18329                  O=C1CNC2COC12       3.43489    2.250540    1.613870   3.3484   59.97 -0.2205 -0.0362  0.1843   788.6011  0.120705 -399.782407 -399.775859 -399.774915 -399.813435  24.612 -1464.365670 -1473.588170 -1481.885721 -1363.200552
18329    gdb_18330                  O=C1COC2CCC12       3.20155    2.319260    1.581390   2.0433   63.58 -0.2401 -0.0290  0.2111   813.0683  0.131427 -383.747427 -383.740703 -383.739759 -383.778812  25.443 -1591.019577 -1601.020815 -1609.911363 -1483.701105
18330    gdb_18331                  O=C1COC2CNC12       3.62030    2.173010    1.588150   2.7612   60.56 -0.2267 -0.0286  0.1981   795.7094  0.120184 -399.782295 -399.775634 -399.774690 -399.813503  24.834 -1464.295389 -1473.446980 -1481.744532 -1363.243222
18331    gdb_18332                  O=C1COC2COC12       3.50623    2.282620    1.625060   2.5505   56.86 -0.2403 -0.0446  0.1956   769.6116  0.107674 -419.661265 -419.654783 -419.653839 -419.692371  23.754 -1400.618913 -1408.994276 -1416.698831 -1306.240305
18332    gdb_18333                  O=C1NCC2CCC12       3.22085    2.305090    1.571760   3.7540   67.55 -0.2349  0.0331  0.2680   829.5588  0.145415 -363.900792 -363.894086 -363.893142 -363.931796  25.983 -1674.986556 -1685.887642 -1695.371186 -1560.691439
18333    gdb_18334                  O=C1NCC2CCN12       3.30566    2.456660    1.596580   4.4022   64.10 -0.2341  0.0530  0.2872   798.9184  0.133887 -379.948446 -379.941692 -379.940748 -379.979955  25.141 -1556.285698 -1566.267484 -1575.158032 -1448.684848
18334    gdb_18335                  O=C1NCC2COC12       3.42493    2.304780    1.587560   5.0866   60.48 -0.2318  0.0128  0.2446   791.9777  0.121590 -399.815409 -399.808906 -399.807961 -399.846416  24.269 -1485.074722 -1494.325460 -1502.622384 -1383.896426
18335    gdb_18336                  O=C1NCC2OCC12       3.50691    2.265790    1.588960   2.8236   60.60 -0.2442  0.0233  0.2676   789.2290  0.121599 -399.822338 -399.815888 -399.814944 -399.853200  24.264 -1489.422732 -1498.706728 -1507.004279 -1388.153447
18336    gdb_18337                  O=C1OCC2CCC12       3.28807    2.332700    1.602710   4.3754   63.45 -0.2601  0.0106  0.2707   806.6173  0.132909 -383.776127 -383.769657 -383.768713 -383.806993  24.714 -1609.029085 -1619.189711 -1628.080258 -1501.384936
18337    gdb_18338                  O=C1OCC2CCN12       3.38550    2.470560    1.620710   5.0461   60.32 -0.2549  0.0355  0.2904   778.4954  0.121694 -399.824772 -399.818440 -399.817496 -399.855629  23.606 -1490.950089 -1500.308131 -1508.605682 -1389.677666
18338    gdb_18339                  O=C1OCC2CNC12       3.81094    2.120800    1.555440   4.9862   60.15 -0.2371  0.0060  0.2431   803.0103  0.121750 -399.810260 -399.803859 -399.802915 -399.841148  23.984 -1481.843678 -1491.158422 -1499.455973 -1380.590709
18339    gdb_18340                  O=C1OCC2COC12       3.51988    2.322070    1.617620   5.1621   56.50 -0.2537 -0.0098  0.2440   769.7770  0.109015 -419.689197 -419.682891 -419.681946 -419.720172  23.052 -1418.146495 -1426.632299 -1434.336227 -1323.685682
18340    gdb_18341                  O=C1OCC2OCC12       3.58810    2.289360    1.618820   3.4634   56.59 -0.2688 -0.0006  0.2683   767.1379  0.109078 -419.696357 -419.690156 -419.689211 -419.727057  22.973 -1422.639459 -1431.191152 -1438.895080 -1328.006082
18341    gdb_18342                  CC1=C2CCC2CC1       3.11281    2.051700    1.348660   0.2237   83.20 -0.2112  0.0302  0.2413   971.0964  0.178428 -311.865481 -311.857904 -311.856960 -311.897029  29.656 -1937.765990 -1950.787429 -1962.049961 -1804.319926
18342    gdb_18343                  CC1=C2CCC2OC1       3.19596    2.155410    1.412400   1.6541   75.95 -0.2193  0.0150  0.2342   911.2521  0.154362 -347.782376 -347.774990 -347.774046 -347.813875  28.106 -1749.283621 -1760.647182 -1770.723721 -1628.921748
18343    gdb_18344                  CC1=C2COC2CC1       3.30725    2.050790    1.374240   1.9133   75.22 -0.2263  0.0124  0.2387   923.7167  0.154596 -347.779050 -347.771729 -347.770785 -347.810448  28.011 -1747.196527 -1758.600875 -1768.677415 -1626.771274
18344    gdb_18345                  CC1=CCC2CCC12       3.11339    2.145530    1.474440   0.2016   80.23 -0.2240  0.0338  0.2578   924.4399  0.178819 -311.882326 -311.874908 -311.873964 -311.913809  29.161 -1948.336379 -1961.457592 -1972.720124 -1814.849527
18345    gdb_18346                  CC1=CCC2COC12       3.22676    2.211040    1.506460   1.6307   72.90 -0.2348  0.0203  0.2551   878.8411  0.155179 -347.804386 -347.797216 -347.796272 -347.835750  27.401 -1763.095095 -1774.594197 -1784.670737 -1642.648507
18346    gdb_18347                  CC1=CCC2OCC12       3.38039    2.111820    1.492820   1.8080   73.23 -0.2337  0.0251  0.2588   883.2881  0.155114 -347.805376 -347.798260 -347.797316 -347.836584  27.390 -1763.716328 -1775.249316 -1785.325856 -1643.171850
18347    gdb_18348                  CC1C=CC2CCC12       3.38314    2.060540    1.524580   0.1858   79.42 -0.2324  0.0256  0.2580   905.7422  0.179183 -311.874307 -311.867073 -311.866129 -311.905448  28.949 -1943.304384 -1956.541059 -1967.803591 -1809.602924
18348    gdb_18349                  CC1C=CC2COC12       3.29518    2.291010    1.620130   1.5263   72.44 -0.2415  0.0177  0.2592   840.8446  0.155554 -347.798781 -347.791842 -347.790898 -347.829754  27.096 -1759.577907 -1771.221964 -1781.298503 -1638.885963
18349    gdb_18350                  CC1C=CC2OCC12       3.44585    2.121990    1.559920   2.0204   71.68 -0.2393  0.0109  0.2502   858.6220  0.155509 -347.795621 -347.788622 -347.787678 -347.826767  27.190 -1757.594978 -1769.201385 -1779.277924 -1637.011594
18350    gdb_18351                  OC1C=CC2CCC12       3.40777    2.119130    1.557550   1.6378   71.91 -0.2417  0.0113  0.2530   853.1981  0.155750 -347.799443 -347.792439 -347.791495 -347.830566  27.697 -1759.993318 -1771.596586 -1781.673126 -1639.395500
18351    gdb_18352                  OC1C=CC2COC12       3.30566    2.418700    1.683470   2.8271   64.68 -0.2481  0.0069  0.2550   781.7714  0.132663 -383.724766 -383.718344 -383.717400 -383.755264  25.332 -1576.799595 -1586.990341 -1595.880889 -1468.924523
18352    gdb_18353                  OC1C=CC2OCC12       3.43692    2.212480    1.610160   0.8927   64.42 -0.2488 -0.0045  0.2444   803.0185  0.132176 -383.720298 -383.713599 -383.712655 -383.751352  25.819 -1573.995885 -1584.012811 -1592.903359 -1466.469708
18353    gdb_18354                  CC1CC=C2CCC12       3.26270    2.080840    1.519640   0.3790   80.87 -0.2207  0.0266  0.2472   909.8423  0.178989 -311.858089 -311.850835 -311.849891 -311.889209  29.196 -1933.127443 -1946.351568 -1957.614099 -1799.412805
18354    gdb_18355                  CC1CC=C2COC12       3.29931    2.217360    1.618860   1.4249   73.10 -0.2356  0.0071  0.2427   845.3303  0.154932 -347.772495 -347.765401 -347.764456 -347.803538  27.654 -1743.083205 -1754.629998 -1764.705910 -1622.435187
18355    gdb_18356                  CC1CN=C2OCC12       3.39635    2.196250    1.632390   3.7318   67.72 -0.2466  0.0194  0.2660   825.8422  0.144019 -363.840661 -363.833848 -363.832904 -363.871427  26.529 -1637.253812 -1648.087755 -1657.571299 -1522.809348
18356    gdb_18357                  OC1CC=C2CCC12       3.37050    2.129700    1.581230   1.3674   73.95 -0.2319  0.0152  0.2471   853.2900  0.155440 -347.784399 -347.777483 -347.776539 -347.815191  27.867 -1750.553072 -1762.211562 -1772.288101 -1629.747550
18357    gdb_18358                  OC1CC=C2COC12       3.43844    2.244750    1.657370   2.5320   66.62 -0.2365  0.0060  0.2425   800.5655  0.131059 -383.691229 -383.684357 -383.683413 -383.722090  26.480 -1555.754826 -1565.663193 -1574.553740 -1448.107539
18358    gdb_18359                  OC1CN=C2NCC12       3.46727    2.242890    1.681880   1.6752   65.24 -0.2332  0.0175  0.2507   789.5722  0.133042 -379.891127 -379.884495 -379.883550 -379.921683  26.148 -1520.317510 -1530.375852 -1539.265772 -1412.118643
18359    gdb_18360                  OC1CN=C2OCC12       3.51669    2.251090    1.696720   2.5997   60.85 -0.2571  0.0077  0.2648   771.5351  0.120459 -399.765417 -399.758933 -399.757989 -399.795896  25.197 -1453.704292 -1462.966952 -1471.264504 -1352.194671
18360    gdb_18361                   CC1CCC2CCC12       3.04942    2.033380    1.488820   0.1762   80.50 -0.2767  0.0782  0.3548   952.5504  0.202889 -313.083105 -313.075489 -313.074545 -313.114753  30.512 -2073.984388 -2088.758460 -2101.206984 -1927.230114
18361    gdb_18362                   CC1CCC2COC12       3.10652    2.175990    1.565280   1.6907   73.66 -0.2417  0.0780  0.3198   892.0195  0.179238 -349.009923 -349.002604 -349.001660 -349.041258  28.713 -1891.728792 -1904.911501 -1916.174033 -1757.893045
18362    gdb_18363                   CC1CCC2OCC12       3.16273    2.090360    1.537620   1.8065   73.49 -0.2410  0.0795  0.3206   900.5512  0.179200 -349.008570 -349.001258 -349.000314 -349.039903  28.753 -1890.879772 -1904.066874 -1915.329405 -1757.042770
18363    gdb_18364                   CC1COC2CCC12       3.17062    2.095000    1.530620   1.4955   73.38 -0.2394  0.0773  0.3167   903.2695  0.178956 -349.005195 -348.997771 -348.996827 -349.036844  28.987 -1888.761929 -1901.878750 -1913.141282 -1755.123220
18364    gdb_18365                   CC1COC2COC12       3.20301    2.256300    1.610790   0.7804   66.52 -0.2481  0.0730  0.3210   842.9760  0.155363 -384.930137 -384.923065 -384.922121 -384.961337  27.147 -1705.329126 -1716.889097 -1726.965636 -1584.523603
18365    gdb_18366                   CC1OCC2CCC12       3.22748    2.103920    1.551470   1.3647   73.95 -0.2463  0.0788  0.3251   898.2570  0.178954 -349.007216 -348.999788 -348.998844 -349.039025  28.874 -1890.030125 -1903.144436 -1914.406967 -1756.491817
18366    gdb_18367                   CC1OCC2COC12       3.18462    2.311620    1.640160   2.0295   67.04 -0.2459  0.0767  0.3227   835.7963  0.155288 -384.931627 -384.924590 -384.923646 -384.962765  27.037 -1706.264114 -1717.846048 -1727.922588 -1585.419686
18367    gdb_18368                   CC1OCC2OCC12       3.37854    2.141430    1.592330   2.1904   66.94 -0.2445  0.0792  0.3236   850.1206  0.155243 -384.930064 -384.923013 -384.922069 -384.961240  27.093 -1705.283318 -1716.856466 -1726.933006 -1584.462735
18368    gdb_18369                   OC1CCC2CCC12       3.04147    2.141240    1.537870   1.3739   73.27 -0.2555  0.0718  0.3273   892.8718  0.179449 -349.007366 -349.000011 -348.999067 -349.038858  29.257 -1890.124251 -1903.284370 -1914.546902 -1756.387023
18369    gdb_18370                   OC1CCC2COC12       3.08668    2.303190    1.620020   2.6983   65.96 -0.2453  0.0633  0.3085   832.1933  0.156336 -384.935219 -384.928421 -384.927477 -384.966083  27.001 -1708.518127 -1720.250035 -1730.326575 -1587.501761
18370    gdb_18371                   OC1CCC2OCC12       3.16909    2.200570    1.591630   2.3533   66.31 -0.2419  0.0674  0.3094   841.1211  0.155744 -384.932509 -384.925449 -384.924505 -384.963661  27.514 -1706.817577 -1718.385078 -1728.461618 -1585.981934
18371    gdb_18372                   OC1COC2CCC12       3.11781    2.233300    1.587520   1.0392   66.15 -0.2430  0.0624  0.3054   842.8827  0.155478 -384.927746 -384.920583 -384.919639 -384.959286  27.733 -1703.828752 -1715.331620 -1725.408159 -1583.236582
18372    gdb_18373                   OC1COC2COC12       3.29804    2.277620    1.629240   1.8328   59.49 -0.2469  0.0495  0.2964   798.0166  0.131563 -420.846847 -420.839945 -420.839001 -420.877976  26.041 -1516.730669 -1526.619583 -1535.510130 -1408.995531
18373    gdb_18374                 C1C2C=CCC=CC12       3.11231    2.288550    1.453220   0.0926   79.87 -0.2293  0.0255  0.2548   887.9802  0.156537 -310.663317 -310.656505 -310.655561 -310.694267  27.186 -1811.248880 -1822.973258 -1833.049798 -1690.798528
18374    gdb_18375                 C1C2N=CNC=NC12       3.27057    2.628080    1.607790   2.2872   69.03 -0.2154 -0.0094  0.2060   776.9253  0.122597 -358.836892 -358.830699 -358.829755 -358.867005  24.575 -1474.356241 -1483.801506 -1492.099058 -1372.512785
18375    gdb_18376                 C1C=CC2NC2C=C1       3.02128    2.550950    1.722580   1.3332   73.95 -0.2175  0.0128  0.2303   800.3019  0.145359 -326.701370 -326.694895 -326.693950 -326.731550  26.412 -1686.523309 -1697.569977 -1707.052893 -1571.967148
18376    gdb_18377                 C1C=CC2OC2C=C1       3.05799    2.621100    1.760740   1.5513   70.28 -0.2323 -0.0002  0.2321   774.8774  0.132641 -346.587182 -346.580851 -346.579907 -346.617241  25.547 -1627.140250 -1637.388727 -1646.279274 -1519.245725
18377    gdb_18378                 C1C2CC=CC=CC12       2.96363    2.470610    1.643490   0.5886   79.36 -0.2042 -0.0194  0.1848   835.8695  0.156863 -310.668302 -310.661587 -310.660643 -310.699005  27.044 -1814.377013 -1826.162259 -1836.238799 -1693.771665
18378    gdb_18379                 C1C=CC=CC2NC12       3.40171    2.278630    1.499280   1.4799   75.73 -0.2200 -0.0223  0.1978   845.0242  0.145344 -326.708675 -326.702172 -326.701228 -326.739041  26.231 -1691.107262 -1702.136360 -1711.619904 -1576.667818
18379    gdb_18380                 C1C=CC=CC2OC12       3.42038    2.310330    1.514530   1.8112   71.63 -0.2311 -0.0324  0.1987   823.6635  0.132536 -346.592038 -346.585622 -346.584678 -346.622384  25.496 -1630.187433 -1640.382572 -1649.273120 -1522.473003
18380    gdb_18381                  C1C2CC=CCOC12       3.32973    2.260100    1.509120   1.0668   72.67 -0.2354  0.0219  0.2573   860.2135  0.155868 -347.786630 -347.779862 -347.778918 -347.817248  27.221 -1751.953045 -1763.704406 -1773.780945 -1631.038336
18381    gdb_18382                  C1C2CCC=CCC12       3.17906    2.110890    1.424210   0.2176   79.38 -0.2320  0.0280  0.2600   925.0641  0.180219 -311.869029 -311.862011 -311.861067 -311.899830  28.717 -1939.992392 -1953.364608 -1964.627140 -1806.077579
18382    gdb_18383                  C1C2CCN=COC12       3.40268    2.275680    1.520920   2.1194   68.72 -0.2361  0.0242  0.2603   837.0300  0.144464 -363.850009 -363.843291 -363.842347 -363.880783  26.298 -1643.119766 -1654.013323 -1663.496866 -1528.680322
18383    gdb_18384                  C1C2COC=NCC12       3.45932    2.232860    1.521410   2.3534   67.71 -0.2367  0.0223  0.2591   834.4953  0.145370 -363.850842 -363.844264 -363.843320 -363.881369  25.957 -1643.642481 -1654.623889 -1664.107432 -1529.048043
18384    gdb_18385                  C1CC2OC2CC=C1       2.80679    2.470350    1.572260   1.6449   72.52 -0.2386  0.0281  0.2667   855.7426  0.156040 -347.795970 -347.789027 -347.788083 -347.827135  27.126 -1757.813979 -1769.455526 -1779.532065 -1637.242517
18385    gdb_18386                  C1OC=NCC2NC12       3.48314    2.274740    1.531790   2.3932   64.27 -0.2409  0.0212  0.2621   811.7019  0.133945 -379.891637 -379.885170 -379.884225 -379.922143  25.170 -1520.637540 -1530.799420 -1539.689340 -1412.407297
18386    gdb_18387                  C1OC=NCC2OC12       3.49897    2.298270    1.541110   1.1268   60.34 -0.2472  0.0120  0.2592   792.6794  0.120967 -399.772225 -399.765798 -399.764854 -399.802795  24.512 -1457.976373 -1467.274802 -1475.572353 -1356.523856
18387    gdb_18388                  C1C2CCCC=CC12       2.87651    2.255490    1.471990   0.4164   80.65 -0.2231  0.0278  0.2509   916.9812  0.180502 -311.870465 -311.863403 -311.862459 -311.901516  28.613 -1940.893495 -1954.238101 -1965.500633 -1807.135559
18388    gdb_18389                  C1C2CCOC=NC12       3.32562    2.275450    1.522790   2.2550   69.33 -0.2245  0.0282  0.2526   838.6546  0.144928 -363.852065 -363.845379 -363.844435 -363.882919  26.150 -1644.409925 -1655.323561 -1664.807105 -1530.020682
18389    gdb_18390                  C1C2COCC=CC12       3.03811    2.392190    1.578920   1.0764   73.89 -0.2277  0.0203  0.2480   847.1195  0.156363 -347.789573 -347.782784 -347.781839 -347.820449  26.975 -1753.799804 -1765.537987 -1775.613899 -1633.046992
18390    gdb_18391                  C1C2OCCC=CC12       3.28124    2.314490    1.566510   1.1602   73.06 -0.2353  0.0163  0.2515   845.5822  0.155907 -347.786564 -347.779805 -347.778861 -347.817101  27.237 -1751.911629 -1763.668638 -1773.745177 -1630.946092
18391    gdb_18392                  C1C2OCOC=NC12       3.45628    2.449700    1.616900   1.6352   62.25 -0.2346  0.0167  0.2514   775.7613  0.121030 -399.776589 -399.770262 -399.769318 -399.807062  24.429 -1460.714823 -1470.076002 -1478.373553 -1359.201437
18392    gdb_18393                  C1CC=CC2NC2C1       3.20730    2.185930    1.500620   1.5407   75.83 -0.2361  0.0146  0.2506   882.0845  0.168985 -327.909736 -327.902870 -327.901926 -327.940372  27.893 -1816.932229 -1829.510647 -1840.180183 -1689.291251
18393    gdb_18394                  C1CC=CC2OC2C1       3.22475    2.210170    1.511290   2.1064   71.59 -0.2505  0.0051  0.2556   861.9160  0.156164 -347.792600 -347.785803 -347.784859 -347.823240  27.184 -1755.699273 -1767.432437 -1777.508976 -1634.798369
18394    gdb_18395                  C1OCC2NC2C=C1       3.06540    2.426040    1.560310   2.3826   70.54 -0.2388  0.0095  0.2482   834.0980  0.144779 -363.826804 -363.820098 -363.819154 -363.857750  26.188 -1628.558420 -1639.459506 -1648.943050 -1514.226908
18395    gdb_18396                  C1OCC2OC2C=C1       3.09378    2.466470    1.576680   2.6834   66.47 -0.2460 -0.0060  0.2399   813.0740  0.131938 -383.710094 -383.703452 -383.702508 -383.741086  25.463 -1567.592783 -1577.645477 -1586.536025 -1460.027700
18396    gdb_18397                   C1C2CCCCCC12       2.99744    1.995270    1.357510   0.1630   81.18 -0.2559  0.0860  0.3419   986.1662  0.204053 -313.079656 -313.072346 -313.071402 -313.110685  30.190 -2071.820110 -2086.786200 -2099.234723 -1924.677407
18397    gdb_18398                   C1C2CCCCOC12       3.12772    2.128490    1.434790   1.2556   74.61 -0.2342  0.0860  0.3202   920.3468  0.179766 -348.998857 -348.991787 -348.990843 -349.029729  28.725 -1884.784777 -1898.123736 -1909.386268 -1750.658494
18398    gdb_18399                   C1C2CCCOCC12       3.14260    2.077370    1.413910   1.2302   74.28 -0.2424  0.0858  0.3282   925.7591  0.180173 -348.997126 -348.990106 -348.989162 -349.027958  28.541 -1883.698559 -1897.068894 -1908.331425 -1749.547175
18399    gdb_18400                   C1C2CCOCCC12       3.18155    2.041640    1.404660   1.2168   74.47 -0.2354  0.0854  0.3209   928.7057  0.179936 -348.996889 -348.989792 -348.988848 -349.027832  28.703 -1883.549840 -1896.871856 -1908.134387 -1749.468109
18400    gdb_18401                   C1C2CCOCCN12       3.33566    2.093400    1.448560   1.0065   71.49 -0.2227  0.0910  0.3137   892.1025  0.168109 -365.032091 -365.025183 -365.024239 -365.062825  27.736 -1757.035240 -1769.586675 -1780.256211 -1629.199734
18401    gdb_18402                   C1C2CCOCOC12       3.33107    2.180050    1.486870   1.9903   67.37 -0.2416  0.0845  0.3261   863.8448  0.156191 -384.922883 -384.916135 -384.915191 -384.953552  26.933 -1700.777176 -1712.540459 -1722.616999 -1579.638446
18402    gdb_18403                   C1C2COCCCN12       3.28563    2.133130    1.458340   1.5355   71.35 -0.2261  0.0858  0.3119   889.2370  0.168376 -365.031576 -365.024761 -365.023817 -365.062182  27.557 -1756.712073 -1769.321866 -1779.991402 -1628.796246
18403    gdb_18404                   C1C2COCCOC12       3.28784    2.210610    1.493940   0.4307   67.69 -0.2352  0.0865  0.3217   861.8279  0.156023 -384.915195 -384.908453 -384.907509 -384.945810  27.005 -1695.952887 -1707.719935 -1717.796475 -1574.780271
18404    gdb_18405                   C1C2COCOCC12       3.30812    2.167470    1.476290   1.9459   66.90 -0.2536  0.0833  0.3369   865.8114  0.156790 -384.921392 -384.914773 -384.913829 -384.951920  26.596 -1699.841560 -1711.685792 -1721.762332 -1578.614351
18405    gdb_18406                   C1C2OCCCOC12       3.19567    2.295560    1.510850   1.7926   68.10 -0.2370  0.0830  0.3201   858.5077  0.155607 -384.914361 -384.907587 -384.906643 -384.944970  27.167 -1695.429544 -1707.176513 -1717.253052 -1574.253164
18406    gdb_18407                   C1CC2OC2CCO1       3.21273    2.107050    1.428680   1.7208   67.00 -0.2431  0.0834  0.3265   882.9739  0.155714 -384.922021 -384.915116 -384.914172 -384.952945  27.176 -1700.236263 -1711.901028 -1721.977567 -1579.257548
18407    gdb_18408                   C1CCC2OC2CC1       3.03408    2.054950    1.380790   2.0322   73.54 -0.2542  0.0797  0.3339   939.0652  0.179957 -349.005688 -348.998592 -348.997648 -349.036644  28.636 -1889.071291 -1902.393935 -1913.656466 -1754.997718
18408    gdb_18409                   C1COCC2NC2C1       3.15933    2.117760    1.425720   1.3539   70.75 -0.2445  0.0733  0.3178   901.4877  0.168867 -365.039001 -365.032113 -365.031169 -365.069777  27.711 -1761.371327 -1773.935313 -1784.604848 -1633.562177
18409    gdb_18410                   C1COCC2OC2C1       3.17464    2.139900    1.436370   1.5244   66.69 -0.2495  0.0769  0.3264   880.9306  0.155972 -384.920813 -384.913981 -384.913037 -384.951622  27.032 -1699.478232 -1711.188805 -1721.265345 -1578.427353
18410    gdb_18411                   C1OCC2NC2CO1       3.31973    2.212490    1.488250   1.5594   63.38 -0.2559  0.0679  0.3238   842.3467  0.145427 -400.962392 -400.955890 -400.954946 -400.992885  25.793 -1576.965258 -1587.993728 -1597.477272 -1462.093460
18411    gdb_18412                   C1OCC2OC2CO1       3.32846    2.236830    1.498130   0.3571   59.43 -0.2671  0.0640  0.3311   822.9556  0.132478 -420.842851 -420.836397 -420.835453 -420.873393  25.126 -1514.223143 -1524.393181 -1533.283729 -1406.119657
18412    gdb_18413               N=C1OC2C(C#C)C12       3.61269    1.899720    1.573780   2.4274   65.39 -0.2545  0.0025  0.2570   816.6726  0.094609 -361.389799 -361.383031 -361.382086 -361.420793  25.761 -1355.019089 -1362.327059 -1369.437991 -1267.459621
18413    gdb_18414               N=C1OC2C(C#N)C12       3.65923    1.915190    1.594020   4.8097   60.24 -0.2843 -0.0170  0.2673   791.0535  0.084291 -377.494559 -377.488154 -377.487210 -377.525366  23.682 -1272.152761 -1278.799336 -1285.317900 -1190.853322
18414    gdb_18415               O=C1CC2C(C#C)C12       3.43438    1.844290    1.556640   3.0683   67.82 -0.2445 -0.0168  0.2277   840.3325  0.106032 -345.357005 -345.350027 -345.349083 -345.388221  26.692 -1483.044730 -1491.110104 -1498.814659 -1389.247195
18415    gdb_18416               O=C1CC2C(C#C)N12       3.35858    2.045410    1.663240   3.6861   63.84 -0.2514 -0.0212  0.2302   788.8178  0.094317 -361.402185 -361.395336 -361.394392 -361.433233  25.830 -1362.791416 -1370.048557 -1377.160117 -1275.265833
18416    gdb_18417               O=C1CC2C(C#N)C12       3.48907    1.851100    1.574060   5.1266   62.59 -0.2626 -0.0345  0.2282   815.6306  0.095741 -361.462314 -361.455698 -361.454753 -361.493347  24.604 -1400.522904 -1407.926256 -1415.037188 -1312.987909
18417    gdb_18418               O=C1CC2C(C#N)N12       3.41187    2.046850    1.681170   4.7759   58.76 -0.2730 -0.0407  0.2323   766.0771  0.083876 -377.504568 -377.498055 -377.497111 -377.535461  23.837 -1278.433498 -1285.012303 -1291.530866 -1197.188026
18418    gdb_18419               O=C1CN2C(C#C)C12       3.57514    1.866660    1.575380   1.9265   64.61 -0.2484 -0.0324  0.2160   815.6393  0.094230 -361.390312 -361.383497 -361.382553 -361.421354  25.799 -1355.341001 -1362.619478 -1369.731038 -1267.811653
18419    gdb_18420               O=C1CN2C(C#N)C12       3.61506    1.885690    1.597100   3.2112   59.46 -0.2719 -0.0512  0.2207   789.7597  0.083804 -377.493242 -377.486763 -377.485819 -377.524113  23.804 -1271.326331 -1277.926471 -1284.445035 -1190.067053
18420    gdb_18421               O=C1NC2C(C#C)C12       3.40780    1.993900    1.603850   3.4757   63.97 -0.2496 -0.0065  0.2431   801.3884  0.095131 -361.415296 -361.408523 -361.407579 -361.446263  25.781 -1371.018686 -1378.323519 -1385.435078 -1283.442275
18421    gdb_18422               O=C1NC2C(C#N)C12       3.46911    1.992700    1.617870   5.1405   58.92 -0.2705 -0.0249  0.2456   778.9122  0.084787 -377.519989 -377.513571 -377.512627 -377.550782  23.734 -1288.110315 -1294.748732 -1301.267296 -1206.802091
18422    gdb_18423               O=C1OC2C(C#C)C12       3.65293    1.912300    1.580180   3.9197   60.28 -0.2674 -0.0147  0.2527   797.1690  0.082591 -381.292742 -381.286138 -381.285194 -381.323662  24.706 -1306.385887 -1312.908215 -1319.426779 -1225.517547
18423    gdb_18424               O=C1OC2C(C#N)C12       3.72425    1.909980    1.591970   5.9863   55.18 -0.3035 -0.0351  0.2685   774.8503  0.072234 -397.395925 -397.389676 -397.388732 -397.426657  22.670 -1222.529977 -1228.385891 -1234.311458 -1147.921039
18424    gdb_18425               N=C1OC2C(C=O)C12       4.25349    1.540590    1.380730   2.9721   60.77 -0.2566 -0.0390  0.2176   882.9657  0.094710 -398.568991 -398.562221 -398.561277 -398.600394  24.722 -1330.787829 -1338.093917 -1345.205476 -1243.228988
18425    gdb_18426               O=CC1C2CC(=O)C12       3.97770    1.509510    1.353600   3.3660   63.56 -0.2551 -0.0409  0.2142   910.2983  0.106185 -382.534085 -382.527134 -382.526190 -382.565664  25.587 -1457.488171 -1465.569860 -1473.274415 -1363.662398
18426    gdb_18427               O=CC1C2CC(=O)N12       3.23737    2.311520    1.816820   4.9425   59.34 -0.2534 -0.0576  0.1958   739.6982  0.094438 -398.579162 -398.572438 -398.571494 -398.610099  24.635 -1337.170223 -1344.505176 -1351.616735 -1249.318963
18427    gdb_18428                 O=CC1C2N1CC2=O       3.50875    1.883630    1.653420   2.8248   59.68 -0.2574 -0.0547  0.2027   795.1514  0.094304 -398.564484 -398.557664 -398.556720 -398.596030  24.625 -1327.959646 -1335.234358 -1342.345917 -1240.490539
18428    gdb_18429               O=CC1C2NC(=O)C12       3.35417    2.071490    1.738040   4.5462   58.57 -0.2495 -0.0486  0.2009   765.7881  0.095330 -398.591446 -398.584707 -398.583763 -398.622752  24.498 -1344.878544 -1352.204084 -1359.315643 -1257.258835
18429    gdb_18430               O=CC1C2OC(=O)C12       4.30701    1.545640    1.384190   3.7322   55.55 -0.2646 -0.0483  0.2163   863.2066  0.082670 -418.471563 -418.464955 -418.464011 -418.502884  23.703 -1281.921821 -1288.441012 -1294.959575 -1201.049088
18430    gdb_18431               O=CN1C2CC(=O)C12       5.24217    1.415190    1.198150   4.1348   61.40 -0.2528 -0.0350  0.2177   941.9238  0.094277 -398.579879 -398.573009 -398.572065 -398.611347  24.801 -1337.620147 -1344.863484 -1351.975043 -1250.102094
18431    gdb_18432                CC1CC2C(C#C)C12       2.91118    2.001420    1.541700   0.8821   77.41 -0.2414  0.0492  0.2905   902.4308  0.153259 -310.607562 -310.599780 -310.598835 -310.639191  30.376 -1776.262116 -1787.377810 -1797.453722 -1656.237842
18432    gdb_18433                CC1CC2C(C#C)N12       2.99985    2.064630    1.600430   1.4644   74.06 -0.2273  0.0296  0.2569   866.2706  0.141498 -326.643620 -326.635971 -326.635027 -326.675090  29.582 -1650.284664 -1660.594637 -1670.078180 -1536.537990
18433    gdb_18434                CC1CC2C(C#N)C12       2.91274    2.058910    1.575140   4.1988   71.90 -0.2836  0.0307  0.3143   870.9140  0.143192 -326.716431 -326.709048 -326.708104 -326.747854  28.159 -1695.974222 -1706.451112 -1715.934656 -1582.198055
18434    gdb_18435                CC1CC2C(C#N)N12       2.99898    2.127440    1.637560   3.1716   68.58 -0.2531  0.0085  0.2616   834.9102  0.131217 -342.750549 -342.743253 -342.742308 -342.781867  27.489 -1568.779403 -1578.421706 -1587.311626 -1461.314721
18435    gdb_18436                CC1CN2C(C#C)C12       2.96770    2.053840    1.566390   1.5419   73.78 -0.2303  0.0303  0.2606   875.3520  0.141694 -326.643824 -326.636202 -326.635258 -326.675308  29.432 -1650.412676 -1660.739592 -1670.223135 -1536.674787
18436    gdb_18437                CC1CN2C(C#N)C12       2.96305    2.121210    1.602520   3.3238   68.31 -0.2564  0.0085  0.2649   843.5682  0.131485 -342.750243 -342.742994 -342.742050 -342.781535  27.312 -1568.587385 -1578.259181 -1587.149729 -1461.106388
18437    gdb_18438                CC1OC2C(C#C)C12       3.12426    2.014050    1.555340   1.7731   70.62 -0.2313  0.0461  0.2774   863.2565  0.128972 -346.524760 -346.517217 -346.516272 -346.556256  28.892 -1587.969883 -1597.457819 -1606.347739 -1480.977088
18438    gdb_18439                CC1OC2C(C#N)C12       3.12217    2.075320    1.590130   4.7101   65.19 -0.2583  0.0259  0.2843   831.5146  0.118761 -362.632887 -362.625716 -362.624772 -362.664212  26.746 -1507.216377 -1516.048566 -1524.346118 -1406.493653
18439    gdb_18440                CN1CC2C(C#N)C12       3.09535    2.061840    1.605280   3.5232   69.28 -0.2209  0.0270  0.2479   841.6176  0.131153 -342.747564 -342.740223 -342.739279 -342.779033  27.390 -1566.906288 -1576.520354 -1585.410901 -1459.536361
18440    gdb_18441                OC1CC2C(C#C)C12       2.98027    2.147630    1.631880   1.7584   69.90 -0.2525  0.0363  0.2889   831.3719  0.130263 -346.537722 -346.530464 -346.529520 -346.568826  28.649 -1596.103654 -1605.770431 -1614.660978 -1488.864876
18441    gdb_18442                OC1CC2C(C#N)C12       2.96934    2.215480    1.666480   4.2578   64.45 -0.2712  0.0181  0.2893   802.1006  0.119949 -362.645002 -362.638080 -362.637136 -362.675983  26.578 -1514.818649 -1523.807088 -1532.104639 -1413.880061
18442    gdb_18443                OC1CN2C(C#C)C12       3.07365    2.107570    1.620570   1.8846   66.88 -0.2343  0.0330  0.2673   822.6575  0.117940 -362.566714 -362.559289 -362.558344 -362.598129  28.235 -1465.692224 -1474.365026 -1482.661950 -1365.025975
18443    gdb_18444                OC1CN2C(C#N)C12       3.09409    2.179190    1.669160   3.8675   61.54 -0.2598  0.0113  0.2710   788.3458  0.107604 -378.673227 -378.666158 -378.665214 -378.704470  26.149 -1383.925919 -1391.932934 -1399.637489 -1289.529112
18444    gdb_18445                CC1CC2C(C=O)C12       3.21812    1.644040    1.344640   3.4977   72.95 -0.2372 -0.0191  0.2182   973.9616  0.153438 -347.783570 -347.775801 -347.774856 -347.815729  29.221 -1750.032867 -1761.156092 -1771.232004 -1630.085149
18445    gdb_18446                CC1CC2C(C=O)N12       3.28716    1.723000    1.405000   3.4756   70.00 -0.2464 -0.0347  0.2117   929.8775  0.141641 -363.818197 -363.810577 -363.809633 -363.850182  28.443 -1623.157450 -1633.484993 -1642.968537 -1509.477920
18446    gdb_18447                  CC1CC2C1N2C=O       6.61924    1.194420    1.098810   3.7696   71.40 -0.2399  0.0043  0.2442  1089.2292  0.141654 -363.839281 -363.831630 -363.830686 -363.871296  28.294 -1636.387850 -1646.695940 -1656.179484 -1522.727145
18447    gdb_18448                CC1CN2C(C=O)C12       2.82974    2.185870    1.671650   2.1167   69.24 -0.2424 -0.0392  0.2032   845.0940  0.141863 -363.818745 -363.811066 -363.810122 -363.850869  28.240 -1623.501325 -1633.791845 -1643.275389 -1509.909018
18448    gdb_18449                CC1OC2C(C=O)C12       3.41543    1.693430    1.394470   3.4156   65.95 -0.2347 -0.0227  0.2119   918.5889  0.129255 -383.703417 -383.695944 -383.695000 -383.735342  27.659 -1563.402905 -1572.934140 -1581.824687 -1456.423289
18449    gdb_18450                OC1CC2C(C=O)C12       3.35117    1.710430    1.402660   4.6113   65.74 -0.2331 -0.0122  0.2208   909.3205  0.130216 -383.711318 -383.703912 -383.702968 -383.743088  27.811 -1568.360854 -1577.934131 -1586.824679 -1461.283973
18450    gdb_18451                  OC1CC2C1N2C=O       6.81747    1.205200    1.106970   3.5999   64.02 -0.2445  0.0016  0.2461  1032.9593  0.117958 -399.761074 -399.753645 -399.752701 -399.792905  27.157 -1450.979021 -1459.648685 -1467.946236 -1350.317792
18451    gdb_18452                OC1CN2C(C=O)C12       2.86938    2.442120    1.730170   2.2131   61.85 -0.2553 -0.0619  0.1934   776.9755  0.119255 -399.750720 -399.743890 -399.742946 -399.781580  26.052 -1444.481792 -1453.527335 -1461.824886 -1343.211252
18452    gdb_18453                CCC1C2CC(=O)C12       3.27784    1.623930    1.349730   3.2440   72.23 -0.2378 -0.0085  0.2293   986.1870  0.153528 -347.799981 -347.792205 -347.791261 -347.832434  29.298 -1760.330917 -1771.449749 -1781.526289 -1640.567687
18453    gdb_18454                CCC1C2CC(=O)N12       3.19053    1.876290    1.469290   3.7877   67.90 -0.2439 -0.0096  0.2343   909.5239  0.141863 -363.848004 -363.840360 -363.839415 -363.880282  28.459 -1641.861611 -1652.174094 -1661.657010 -1528.365940
18454    gdb_18455                  CCC1C2N1CC2=O       4.13992    1.420900    1.366780   2.5308   68.90 -0.2421 -0.0236  0.2185   979.3584  0.141798 -363.834475 -363.826885 -363.825941 -363.866586  28.432 -1633.372042 -1643.718410 -1653.201953 -1519.771577
18455    gdb_18456                CCC1C2NC(=O)C12       3.91032    1.468170    1.361460   3.7846   68.44 -0.2441  0.0091  0.2532   977.4421  0.142620 -363.859300 -363.851740 -363.850796 -363.891450  28.404 -1648.949952 -1659.315146 -1668.798690 -1535.373961
18456    gdb_18457                CCC1C2OC(=N)C12       4.18157    1.432560    1.356930   2.6940   69.91 -0.2584  0.0192  0.2777   987.0338  0.142101 -363.836499 -363.828914 -363.827970 -363.868792  28.384 -1634.642120 -1644.991626 -1654.475169 -1521.155862
18457    gdb_18458                CCC1C2OC(=O)C12       4.24865    1.431260    1.354350   4.1541   64.70 -0.2762  0.0008  0.2770   968.8253  0.130091 -383.740316 -383.732898 -383.731954 -383.772473  27.360 -1586.557360 -1596.123107 -1605.013655 -1479.723325
18458    gdb_18459                CCN1C2CC(=O)C12       3.37703    1.710090    1.414100   2.3445   69.11 -0.2290 -0.0209  0.2081   937.9391  0.141395 -363.831545 -363.823894 -363.822949 -363.863962  28.512 -1631.533440 -1641.841530 -1651.324446 -1518.124994
18459    gdb_18460                COC1C2CC(=O)C12       3.36190    1.801130    1.482690   3.0858   65.55 -0.2379 -0.0083  0.2296   892.3427  0.129563 -383.716027 -383.708514 -383.707570 -383.748174  27.614 -1571.315794 -1580.821928 -1589.712475 -1464.475484
18460    gdb_18461                COC1C2NC(=O)C12       3.34304    1.948050    1.542090   3.5307   61.44 -0.2469  0.0058  0.2527   847.1101  0.118725 -399.773725 -399.766436 -399.765492 -399.805594  26.655 -1458.917637 -1467.675153 -1475.972704 -1358.280254
18461    gdb_18462                COC1C2OC(=N)C12       3.53799    1.845330    1.511430   2.6762   62.86 -0.2562  0.0159  0.2721   865.1374  0.118131 -399.747180 -399.739886 -399.738942 -399.779108  26.650 -1442.260411 -1451.014789 -1459.312340 -1341.660050
18462    gdb_18463                COC1C2OC(=O)C12       4.09196    1.657430    1.547190   4.6717   57.98 -0.2678 -0.0005  0.2672   855.2092  0.106059 -419.650916 -419.643767 -419.642822 -419.682806  25.625 -1394.124823 -1402.081637 -1409.785565 -1300.238181
18463    gdb_18464                OCC1C2CC(=O)C12       3.32704    1.646340    1.362390   2.8051   64.93 -0.2455 -0.0173  0.2282   931.9730  0.130356 -383.720270 -383.712816 -383.711871 -383.752394  27.899 -1573.978315 -1583.521472 -1592.411392 -1467.123572
18464    gdb_18465                OCC1C2CC(=O)N12       3.25683    1.908430    1.489040   3.6390   60.68 -0.2541 -0.0201  0.2340   856.7150  0.118644 -399.767753 -399.760437 -399.759493 -399.799758  27.009 -1455.170153 -1463.910726 -1472.208278 -1354.618111
18465    gdb_18466                  OCC1C2N1CC2=O       4.02571    1.509040    1.440940   2.8582   61.70 -0.2480 -0.0280  0.2201   900.4210  0.118447 -399.753436 -399.746083 -399.745139 -399.785483  27.061 -1446.186107 -1454.903462 -1463.201013 -1345.660420
18466    gdb_18467                OCC1C2NC(=O)C12       3.92312    1.519940    1.407160   3.0629   61.43 -0.2464  0.0070  0.2534   909.4115  0.119215 -399.778830 -399.771495 -399.770551 -399.810938  27.054 -1462.121070 -1470.849721 -1479.147272 -1361.633662
18467    gdb_18468                OCC1C2OC(=N)C12       4.18458    1.464840    1.387700   2.1686   62.47 -0.2667  0.0123  0.2791   923.7429  0.118902 -399.756888 -399.749623 -399.748679 -399.788881  26.990 -1448.352268 -1457.124844 -1465.422395 -1347.792696
18468    gdb_18469                OCC1C2OC(=O)C12       4.24898    1.463500    1.384050   3.3391   57.37 -0.2755 -0.0063  0.2693   905.9634  0.106850 -419.660501 -419.653387 -419.652443 -419.692441  25.977 -1400.139496 -1408.118273 -1415.822829 -1306.284230
18469    gdb_18470                 CC1CC2C(CO)C12       3.29911    1.483740    1.299880   1.8850   74.59 -0.2466  0.0781  0.3246  1039.5273  0.177329 -348.967404 -348.959071 -348.958126 -349.000107  31.671 -1865.047737 -1877.594152 -1888.856056 -1732.070422
18470    gdb_18471                 CC1CC2C(CO)N12       3.33753    1.552210    1.335190   0.3256   71.12 -0.2263  0.0697  0.2960  1001.3188  0.165593 -365.003019 -364.994823 -364.993879 -365.035483  30.913 -1738.792298 -1750.535502 -1761.205037 -1612.042383
18471    gdb_18472                 CC1CN2C(CO)C12       3.40645    1.525280    1.341570   2.1508   70.78 -0.2339  0.0680  0.3019  1002.3623  0.165781 -365.004403 -364.996203 -364.995259 -365.037065  30.752 -1739.660771 -1751.401464 -1762.071000 -1613.035102
18472    gdb_18473                 CC1OC2C(CO)C12       3.52891    1.508380    1.329900   1.9007   67.62 -0.2378  0.0726  0.3104   991.7586  0.153266 -384.887989 -384.879951 -384.879007 -384.920387  30.130 -1678.880877 -1689.834674 -1699.911213 -1558.827110
18473    gdb_18474                 CCC1C2C(O)CN12       3.29936    1.629870    1.425220   1.7772   71.07 -0.2292  0.0587  0.2879   974.6762  0.165685 -365.010872 -365.002765 -365.001820 -365.043220  30.758 -1743.720127 -1755.519178 -1766.188086 -1616.897420
18474    gdb_18475                 CCC1C2CC(C)C12       3.25091    1.472930    1.288890   0.2001   82.01 -0.2455  0.0868  0.3323  1096.3791  0.200636 -313.045976 -313.037390 -313.036446 -313.078859  32.980 -2050.685607 -2064.850995 -2077.299519 -1904.706306
18475    gdb_18476                 CCC1C2CC(O)C12       3.22660    1.577640    1.381460   1.4289   74.76 -0.2483  0.0728  0.3211  1012.6038  0.177186 -348.974206 -348.965930 -348.964986 -349.006818  31.652 -1869.316053 -1881.898236 -1893.160768 -1736.281635
18476    gdb_18477                 CCC1C2OC(C)C12       3.48261    1.497870    1.316600   1.5052   75.05 -0.2307  0.0873  0.3180  1048.4853  0.176497 -348.966834 -348.958506 -348.957561 -348.999508  31.460 -1864.690057 -1877.239609 -1888.501513 -1731.694544
18477    gdb_18478                 CCN1C2CC(O)C12       3.37007    1.636200    1.430400   2.2181   71.79 -0.2268  0.0675  0.2944   970.9552  0.165081 -365.009468 -365.001325 -365.000381 -365.042017  30.862 -1742.839104 -1754.615565 -1765.285101 -1616.142527
18478    gdb_18479                 COC1C2CC(C)C12       2.94515    1.909510    1.463040   1.0611   74.94 -0.2371  0.0802  0.3173   957.7116  0.176810 -348.963836 -348.955560 -348.954616 -348.996261  31.212 -1862.808785 -1875.390968 -1886.653499 -1729.657022
18479    gdb_18480                 COC1C2CC(O)C12       3.09397    1.998880    1.537710   1.9264   67.30 -0.2484  0.0730  0.3215   888.7513  0.153941 -384.893853 -384.886086 -384.885142 -384.925904  29.426 -1682.560589 -1693.684442 -1703.760981 -1562.289077
18480    gdb_18481                 COC1C2OC(C)C12       3.26184    1.827130    1.577610   1.3394   67.93 -0.2271  0.0771  0.3042   906.0737  0.152531 -384.881746 -384.873676 -384.872732 -384.914231  29.715 -1674.963338 -1685.897055 -1695.973594 -1554.964164
18481    gdb_18482                 OCC1C2C(O)CN12       3.38333    1.627660    1.415410   2.6864   63.65 -0.2417  0.0510  0.2927   928.4174  0.142216 -400.931460 -400.923547 -400.922603 -400.963792  29.500 -1557.555149 -1567.698205 -1577.181748 -1443.837341
18482    gdb_18483                 OCC1C2CC(O)C12       3.28355    1.602280    1.394630   1.6260   67.77 -0.2510  0.0705  0.3215   957.4857  0.153807 -384.894331 -384.886268 -384.885324 -384.926910  30.347 -1682.860539 -1693.798648 -1703.875188 -1562.920351
18483    gdb_18484                  C#CCC1CC2CC12       5.61474    1.211850    1.119380   0.9157   76.89 -0.2482  0.0592  0.3075  1089.5908  0.153589 -310.604600 -310.596913 -310.595968 -310.636716  29.690 -1774.403434 -1785.578742 -1795.654654 -1654.684757
18484    gdb_18485                  C#CCC1CC2OC12       5.73462    1.247670    1.152610   1.7808   69.51 -0.2507  0.0558  0.3065  1032.5666  0.129317 -346.527864 -346.520398 -346.519453 -346.559884  28.156 -1589.917671 -1599.453925 -1608.343845 -1483.253691
18485    gdb_18486                  C#CCC1OC2CC12       5.18401    1.308600    1.183980   1.4250   69.43 -0.2400  0.0478  0.2878  1018.4093  0.129402 -346.522490 -346.515090 -346.514146 -346.554428  28.156 -1586.545437 -1596.123107 -1605.013655 -1479.830002
18486    gdb_18487                  N#CCC1CC2CC12       5.64657    1.213600    1.122960   4.2336   71.86 -0.2702  0.0386  0.3088  1062.3804  0.143408 -326.713747 -326.706440 -326.705496 -326.745705  27.547 -1694.289988 -1704.814569 -1714.298112 -1580.849538
18487    gdb_18488                  N#CCC1CC2CN12       4.97536    1.352290    1.203940   5.2660   68.30 -0.2473  0.0310  0.2783   995.6672  0.131707 -342.748744 -342.741575 -342.740631 -342.780626  26.705 -1567.646749 -1577.368746 -1586.259293 -1460.535983
18488    gdb_18489                  N#CCC1CC2NC12       5.65901    1.247090    1.154380   5.2852   68.66 -0.2448  0.0415  0.2863  1024.7384  0.132000 -342.753744 -342.746589 -342.745645 -342.785583  26.738 -1570.784294 -1580.515076 -1589.405623 -1463.646545
18489    gdb_18490                  N#CCC1CC2OC12       5.74205    1.255390    1.161780   3.9545   64.57 -0.2716  0.0350  0.3065  1002.5961  0.119135 -362.636658 -362.629585 -362.628640 -362.668485  26.002 -1509.582714 -1518.476399 -1526.773323 -1409.174998
18490    gdb_18491                  N#CCC1CN2CC12       5.91091    1.206220    1.123250   3.4877   68.02 -0.2498  0.0300  0.2798  1043.7215  0.131873 -342.749129 -342.741958 -342.741014 -342.781081  26.571 -1567.888340 -1577.609082 -1586.499629 -1460.821499
18491    gdb_18492                  N#CCC1OC2CC12       6.11529    1.249960    1.167780   5.4442   65.04 -0.2549  0.0327  0.2876  1008.4045  0.119032 -362.628836 -362.621779 -362.620835 -362.660600  26.125 -1504.674338 -1513.578063 -1521.875615 -1404.227090
18492    gdb_18493                  N#CCN1CC2CC12       6.14118    1.259700    1.161210   4.4896   69.04 -0.2327  0.0247  0.2574  1018.5607  0.131240 -342.742038 -342.734850 -342.733906 -342.773913  26.756 -1563.438674 -1573.148748 -1582.039295 -1456.323515
18493    gdb_18494                  N=COC1CC2CC12       5.89417    1.183300    1.111640   3.5064   71.11 -0.2549  0.0259  0.2808  1092.1285  0.142550 -363.827434 -363.819888 -363.818944 -363.860549  27.573 -1628.953751 -1639.327729 -1648.811273 -1515.983305
18494    gdb_18495                  N=COC1CC2NC12       6.21152    1.168410    1.097410   4.7762   68.07 -0.2376  0.0266  0.2642  1083.8738  0.130962 -379.861482 -379.854076 -379.853132 -379.894362  26.856 -1501.715006 -1511.287656 -1520.178203 -1394.974470
18495    gdb_18496                  N=COC1CC2OC12       6.32009    1.175510    1.105200   4.8606   64.09 -0.2559  0.0204  0.2763  1060.8609  0.118094 -399.744431 -399.737112 -399.736168 -399.777255  26.112 -1440.535388 -1449.274079 -1457.571630 -1340.497276
18496    gdb_18497                  N=COC1CN2CC12       6.33407    1.157460    1.097280   2.3545   67.52 -0.2500  0.0200  0.2700  1083.5133  0.130966 -379.862702 -379.855317 -379.854373 -379.895660  26.632 -1502.480567 -1512.066394 -1520.956942 -1395.788976
18497    gdb_18498                  O=CCC1CC2CC12       5.11819    1.171550    1.116630   2.9214   72.12 -0.2458 -0.0193  0.2265  1099.8082  0.153467 -347.782003 -347.774291 -347.773346 -347.815023  28.456 -1749.049561 -1760.208553 -1770.284465 -1629.642128
18498    gdb_18499                  O=CCC1CC2CN12       4.70851    1.322780    1.164620   3.5665   68.25 -0.2391 -0.0211  0.2180  1032.8257  0.141851 -363.819401 -363.811873 -363.810929 -363.852010  27.614 -1623.912971 -1634.298245 -1643.781788 -1510.625006
18499    gdb_18500                  O=CCC1CC2NC12       5.88393    1.123550    1.053780   3.9821   69.34 -0.2373 -0.0148  0.2225  1111.6774  0.142095 -363.821313 -363.813758 -363.812814 -363.854043  27.673 -1625.112768 -1635.481099 -1644.964643 -1511.900732
18500    gdb_18501                  O=CCC1CC2OC12       5.98857    1.128370    1.058340   2.9362   65.23 -0.2483 -0.0212  0.2271  1089.8721  0.129202 -383.704784 -383.697301 -383.696357 -383.737534  26.954 -1564.260710 -1573.785669 -1582.676217 -1457.798788
18501    gdb_18502                  O=CCC1CN2CC12       5.38383    1.155260    1.107710   2.3097   68.34 -0.2399 -0.0270  0.2129  1086.5317  0.141885 -363.818260 -363.810664 -363.809720 -363.851375  27.505 -1623.196983 -1633.539586 -1643.023130 -1510.226538
18502    gdb_18503                  O=CCC1OC2CC12       6.23761    1.151790    1.091400   3.6623   65.19 -0.2476 -0.0225  0.2250  1076.0038  0.129258 -383.699174 -383.691712 -383.690767 -383.731965  27.027 -1560.740385 -1570.278522 -1579.168442 -1454.304191
18503    gdb_18504                  O=CCN1CC2CC12       5.99518    1.143430    1.084510   3.0271   69.10 -0.2230 -0.0240  0.1990  1098.0507  0.141189 -363.814301 -363.806686 -363.805742 -363.847092  27.804 -1620.712675 -1631.043356 -1640.526899 -1507.538917
18504    gdb_18505                  O=CNC1CC2CC12       5.59730    1.222890    1.141880   3.7254   70.01 -0.2475  0.0316  0.2792  1060.2376  0.143364 -363.858106 -363.850666 -363.849722 -363.890736  27.635 -1648.200707 -1658.641201 -1668.124745 -1534.925920
18505    gdb_18506                  O=CNC1CC2NC12       5.65323    1.254710    1.171950   4.0380   66.82 -0.2390  0.0343  0.2733  1022.5268  0.132147 -379.899089 -379.891901 -379.890957 -379.931261  26.638 -1525.313737 -1535.023183 -1543.913731 -1418.128924
18506    gdb_18507                  O=CNC1CC2OC12       5.76757    1.255110    1.175920   2.5854   62.85 -0.2490  0.0266  0.2756  1003.4631  0.119191 -399.781271 -399.774140 -399.773195 -399.813481  25.976 -1463.652820 -1472.509482 -1480.806406 -1363.229417
18507    gdb_18508                  O=CNC1CN2CC12       5.89354    1.207320    1.142360   3.5511   66.26 -0.2460  0.0227  0.2688  1043.3695  0.131714 -379.893690 -379.886372 -379.885427 -379.926345  26.716 -1521.925816 -1531.553686 -1540.443606 -1415.044090
18508    gdb_18509                  O=COC1CC2CC12       5.95715    1.164770    1.091470   4.2508   66.49 -0.2710  0.0115  0.2825  1080.6872  0.130429 -383.731186 -383.723884 -383.722940 -383.763788  26.538 -1580.828203 -1590.466741 -1599.357289 -1474.273410
18509    gdb_18510                  O=COC1CC2NC12       4.69177    1.420080    1.302820   5.7639   61.76 -0.2482  0.0146  0.2628   940.2674  0.119250 -399.765250 -399.758181 -399.757237 -399.797029  25.820 -1453.599498 -1462.495066 -1470.792617 -1352.905639
18510    gdb_18511                  O=COC1CC2OC12       6.36948    1.163130    1.092580   5.0181   59.46 -0.2686  0.0039  0.2726  1044.5787  0.105914 -419.647984 -419.640893 -419.639949 -419.680403  25.085 -1392.284966 -1400.278176 -1407.982731 -1298.730277
18511    gdb_18512                  O=COC1CN2CC12       6.35348    1.150160    1.088260   2.4332   62.79 -0.2573  0.0024  0.2597  1063.8294  0.118788 -399.766061 -399.758911 -399.757966 -399.798443  25.619 -1454.108408 -1462.953147 -1471.250071 -1353.792937
18512    gdb_18513                  CC#CC1CC2CC12       5.16918    1.108820    1.036900   0.0821   80.62 -0.2377  0.0565  0.2942  1204.5150  0.153641 -310.616430 -310.608218 -310.607274 -310.650305  29.762 -1781.826866 -1792.672731 -1802.749271 -1663.211977
18513    gdb_18514                  CC#CC1CC2CN12       5.29260    1.152980    1.071410   1.8074   77.21 -0.2278  0.0372  0.2650  1155.4175  0.141937 -326.653667 -326.645589 -326.644645 -326.687431  28.915 -1656.589247 -1666.630019 -1676.113562 -1544.282079
18514    gdb_18515                  CC#CC1CC2NC12       5.38759    1.099680    1.030380   1.4554   77.68 -0.2248  0.0573  0.2821  1194.4775  0.142033 -326.653199 -326.645064 -326.644120 -326.687813  29.058 -1656.295573 -1666.300576 -1675.784120 -1544.521787
18515    gdb_18516                  CC#CC1CC2OC12       5.47267    1.110110    1.041790   1.5695   73.80 -0.2365  0.0503  0.2868  1168.7999  0.129200 -346.537481 -346.529446 -346.528502 -346.571761  28.317 -1595.952425 -1605.131626 -1614.022174 -1490.706615
18516    gdb_18517                  CC#CC1OC2CC12       5.54261    1.123450    1.057420   1.7483   73.49 -0.2316  0.0283  0.2599  1158.1190  0.129217 -346.530202 -346.522235 -346.521290 -346.564027  28.344 -1591.384787 -1600.606659 -1609.496579 -1485.853461
18517    gdb_18518                  CCN=C1OC2CC12       6.03102    1.163930    1.126670   2.1228   72.61 -0.2481  0.0223  0.2704  1122.0111  0.141766 -363.829725 -363.821999 -363.821055 -363.862734  28.334 -1630.391374 -1640.652401 -1650.135944 -1517.354413
18518    gdb_18519                   CCCC1CC2CC12       5.18968    1.026050    0.970280   0.2756   81.93 -0.2488  0.0891  0.3378  1312.9632  0.200950 -313.047352 -313.038896 -313.037952 -313.080535  32.231 -2051.549059 -2065.796024 -2078.244547 -1905.758011
18519    gdb_18520                   CCCC1CC2OC12       5.27728    1.052030    0.996080   1.7944   74.75 -0.2491  0.0878  0.3369  1252.8972  0.176632 -348.970908 -348.962660 -348.961715 -349.004009  30.747 -1867.246528 -1879.846282 -1891.108186 -1734.518962
18520    gdb_18521                   CCCC1OC2CC12       5.46278    1.071350    1.025740   1.5024   75.02 -0.2319  0.0891  0.3210  1237.0705  0.176743 -348.966482 -348.958286 -348.957342 -348.999455  30.782 -1864.469174 -1877.101557 -1888.364089 -1731.661286
18521    gdb_18522                   CCOC1CC2CC12       5.20766    1.155810    1.082110   0.9812   75.69 -0.2414  0.0870  0.3284  1183.0443  0.176916 -348.970465 -348.962266 -348.961322 -349.003498  30.632 -1866.968542 -1879.599043 -1890.861575 -1734.198305
18522    gdb_18523                   CCOC1CC2NC12       5.44239    1.143420    1.071180   1.9981   72.59 -0.2271  0.0805  0.3076  1173.6776  0.165310 -365.005289 -364.997196 -364.996252 -365.038294  29.924 -1740.216744 -1752.024581 -1762.694116 -1613.806311
18523    gdb_18524                   CCOC1CC2OC12       5.53407    1.148030    1.076540   2.5805   68.65 -0.2473  0.0799  0.3272  1151.7601  0.152449 -384.888993 -384.880974 -384.880030 -384.922038  29.189 -1679.510896 -1690.476616 -1700.553155 -1559.863127
18524    gdb_18525                   CCOC1CN2CC12       5.50356    1.140490    1.077880   1.6960   71.95 -0.2325  0.0748  0.3073  1167.3773  0.165322 -365.006444 -364.998367 -364.997423 -365.039461  29.699 -1740.941517 -1752.759394 -1763.428929 -1614.538614
18525    gdb_18526                   COCC1CC2CC12       5.44405    1.094670    1.034190   0.8437   75.52 -0.2492  0.0911  0.3403  1213.0118  0.177211 -348.960462 -348.952258 -348.951314 -348.993469  30.432 -1860.691569 -1873.318933 -1884.581464 -1727.905017
18526    gdb_18527                   COCC1CC2CN12       5.59260    1.125180    1.052300   1.6346   71.79 -0.2310  0.0838  0.3148  1174.9575  0.165584 -364.997107 -364.988996 -364.988052 -365.030112  29.608 -1735.082465 -1746.879007 -1757.548543 -1608.672032
18527    gdb_18528                   COCC1CC2NC12       5.46314    1.118460    1.057240   1.5102   72.25 -0.2267  0.0831  0.3098  1176.6202  0.165672 -364.999738 -364.991629 -364.990685 -365.032765  29.720 -1736.733441 -1748.531238 -1759.200774 -1610.336814
18528    gdb_18529                   COCC1CC2OC12       5.52869    1.127860    1.067090   1.0705   68.29 -0.2495  0.0892  0.3387  1150.9238  0.152829 -384.883858 -384.875834 -384.874890 -384.916872  28.977 -1676.288637 -1687.251219 -1697.327759 -1556.621416
18529    gdb_18530                   COCC1OC2CC12       5.40153    1.152370    1.071430   1.2202   68.22 -0.2357  0.0712  0.3069  1148.5804  0.152890 -384.877095 -384.869092 -384.868147 -384.910153  29.011 -1672.044794 -1683.020554 -1693.096466 -1552.405183
18530    gdb_18531                   OCCC1CC2CC12       5.33449    1.027850    0.970560   1.4642   74.70 -0.2518  0.0813  0.3331  1249.0283  0.177539 -348.967284 -348.959044 -348.958100 -349.000289  30.959 -1864.972436 -1877.577209 -1888.839741 -1732.184629
18531    gdb_18532                   OCCC1CC2CN12       4.97475    1.138210    1.042370   0.3920   70.98 -0.2295  0.0799  0.3095  1162.1596  0.165940 -365.006130 -364.998026 -364.997082 -365.039070  30.097 -1740.744479 -1752.545413 -1763.214949 -1614.293258
18532    gdb_18533                   OCCC1CC2NC12       5.38845    1.045240    0.986310   2.3356   71.53 -0.2258  0.0813  0.3071  1216.1520  0.166024 -365.006302 -364.998174 -364.997230 -365.039266  30.228 -1740.852411 -1752.638285 -1763.307820 -1614.416250
18533    gdb_18534                   OCCC1CC2OC12       5.45728    1.052010    0.993740   2.9501   67.57 -0.2519  0.0790  0.3309  1191.4672  0.153169 -384.890547 -384.882504 -384.881560 -384.923497  29.490 -1680.486045 -1691.436704 -1701.513244 -1560.778663
18534    gdb_18535                   OCCC1CN2CC12       5.63882    1.016580    0.968330   1.7511   70.84 -0.2315  0.0757  0.3072  1231.2989  0.166072 -365.004312 -364.996220 -364.995276 -365.037254  29.959 -1739.603668 -1751.412132 -1762.081668 -1613.153702
18535    gdb_18536                   OCCC1OC2CC12       5.63094    1.074610    1.026270   1.0327   67.71 -0.2347  0.0803  0.3150  1173.6052  0.153327 -384.886319 -384.878333 -384.877389 -384.919142  29.517 -1677.832937 -1688.819364 -1698.895904 -1558.045861
18536    gdb_18537                 N=C1OC2C=CCC12       4.05155    2.074060    1.635270   2.7493   66.45 -0.2565 -0.0049  0.2516   791.8730  0.121326 -362.673910 -362.667757 -362.666813 -362.704252  24.090 -1532.958679 -1542.429672 -1550.727224 -1431.619113
18537    gdb_18538                 O=C1CC2C=CCC12       3.63891    2.102570    1.621730   2.6448   69.32 -0.2389 -0.0189  0.2201   812.1742  0.131767 -346.625670 -346.619190 -346.618245 -346.656474  25.356 -1651.291816 -1661.446794 -1670.336714 -1543.864785
18538    gdb_18539                 O=C1CC2C=CCN12       3.88125    2.201940    1.643700   3.5256   66.14 -0.2442  0.0022  0.2465   780.4866  0.121253 -362.686891 -362.680749 -362.679804 -362.717154  23.987 -1541.104373 -1550.582269 -1558.879193 -1439.715234
18539    gdb_18540                 O=C1CC2N=COC12       4.13272    2.127280    1.656060   1.7655   57.75 -0.2498 -0.0481  0.2017   748.1670  0.096481 -398.609931 -398.603829 -398.602885 -398.640652  22.746 -1356.478048 -1364.203311 -1371.314870 -1268.491246
18540    gdb_18541                 O=C1CN2C=NCC12       4.14695    2.052020    1.601880   1.7304   62.09 -0.2450 -0.0388  0.2061   777.9650  0.108989 -378.720679 -378.714467 -378.713522 -378.751316  23.322 -1413.702476 -1422.247266 -1429.951194 -1318.925399
18541    gdb_18542                 O=C1NC2C=CCC12       3.94269    2.067910    1.630140   3.5219   65.52 -0.2447  0.0024  0.2471   791.1664  0.121378 -362.695397 -362.689105 -362.688161 -362.725858  24.520 -1546.441965 -1555.825734 -1564.123286 -1445.177072
18542    gdb_18543                 O=C1OC2C=CCC12       4.10644    2.071810    1.638840   4.2440   61.38 -0.2695 -0.0117  0.2578   773.7062  0.109329 -382.578279 -382.572287 -382.571343 -382.608521  23.057 -1485.220304 -1493.903774 -1501.608329 -1390.555551
18543    gdb_18544                 N=C1OC2CC=CC12       4.29050    2.016120    1.612150   2.7492   67.05 -0.2534  0.0043  0.2577   797.7564  0.121188 -362.674518 -362.668369 -362.667425 -362.704784  24.134 -1533.340204 -1542.813708 -1551.111259 -1431.952948
18544    gdb_18545                 O=C1CC2CC=CC12       4.17777    1.909340    1.521810   2.8948   69.88 -0.2288 -0.0200  0.2087   836.7495  0.131723 -346.626141 -346.619638 -346.618694 -346.656982  25.400 -1651.587373 -1661.727918 -1670.618466 -1544.183560
18545    gdb_18546                 O=C1CC2CC=CN12       4.13427    2.065930    1.551220   3.4291   66.79 -0.2185 -0.0020  0.2165   805.5946  0.120847 -362.684256 -362.677946 -362.677001 -362.714832  24.334 -1539.450887 -1548.823361 -1557.120285 -1438.258158
18546    gdb_18547                 O=C1CC2CN=CN12       4.30313    2.065300    1.569920   2.8759   62.52 -0.2490 -0.0160  0.2330   781.5201  0.109530 -378.742339 -378.736184 -378.735240 -378.772889  23.140 -1427.294321 -1435.874879 -1443.579434 -1332.462651
18547    gdb_18548                 O=C1CC2OC=NC12       4.35093    2.056710    1.621420   3.1690   58.08 -0.2459 -0.0395  0.2064   754.6103  0.096523 -398.612556 -398.606506 -398.605562 -398.643053  22.737 -1358.125259 -1365.883153 -1372.994712 -1269.997895
18548    gdb_18549                 O=C1CN2CC=CC12       4.34269    1.968150    1.552740   2.5435   66.54 -0.2309 -0.0267  0.2041   807.4034  0.120075 -362.658472 -362.652169 -362.651225 -362.689025  24.381 -1523.271195 -1532.648062 -1540.945613 -1422.064033
18549    gdb_18550                 O=C1NC2CC=CC12       4.22896    1.979150    1.581110   3.7243   66.33 -0.2341  0.0083  0.2425   803.6010  0.121141 -362.697021 -362.690636 -362.689691 -362.727610  24.713 -1547.461039 -1556.786451 -1565.083375 -1446.276468
18550    gdb_18551                 O=C1OC2CC=CC12       4.30038    2.029090    1.625150   4.1015   61.93 -0.2535 -0.0065  0.2470   776.8545  0.109220 -382.579434 -382.573453 -382.572509 -382.609605  23.084 -1485.945077 -1494.635449 -1502.340005 -1391.235771
18551    gdb_18552                  N=C1OC2CCCC12       3.73241    2.022040    1.652010   2.7830   68.35 -0.2593  0.0293  0.2886   826.6563  0.145123 -363.885804 -363.879297 -363.878353 -363.916443  25.698 -1665.581451 -1676.607412 -1686.090955 -1551.057293
18552    gdb_18553                  N=C1OC2CCNC12       3.79584    2.063240    1.668260   3.6557   65.04 -0.2399  0.0207  0.2607   803.4409  0.133811 -379.921096 -379.914714 -379.913769 -379.951637  25.095 -1539.123327 -1549.338546 -1558.228466 -1430.915048
18553    gdb_18554                  N=C1OC2CCOC12       3.86688    2.095290    1.692410   3.1246   61.51 -0.2609  0.0123  0.2732   781.4570  0.121171 -399.800010 -399.793755 -399.792811 -399.830508  24.099 -1475.411711 -1484.818071 -1493.115622 -1373.914013
18554    gdb_18555                  N=C1OC2COCC12       3.96394    2.054230    1.680950   2.8687   61.68 -0.2649  0.0219  0.2868   783.7852  0.121204 -399.800949 -399.794728 -399.793784 -399.831387  23.937 -1476.000942 -1485.428637 -1493.726189 -1374.465593
18555    gdb_18556                  O=C1CC2CCCC12       3.51722    1.969110    1.575020   2.8332   70.74 -0.2349 -0.0193  0.2156   861.6285  0.155498 -347.833604 -347.826716 -347.825771 -347.864938  27.019 -1781.429653 -1793.105712 -1803.181624 -1660.964240
18556    gdb_18557                  O=C1CC2CCCN12       3.56004    2.105770    1.607780   3.6527   67.83 -0.2392  0.0142  0.2535   830.0003  0.145090 -363.895508 -363.888856 -363.887912 -363.926475  25.692 -1671.670798 -1682.605770 -1692.089314 -1557.352464
18557    gdb_18558                  O=C1CC2CCOC12       3.57211    2.068590    1.631960   3.4637   63.67 -0.2291 -0.0334  0.1957   812.3256  0.131703 -383.748414 -383.741782 -383.740838 -383.779580  25.401 -1591.638928 -1601.697897 -1610.588445 -1484.183032
18558    gdb_18559                  O=C1CC2COCC12       3.83136    1.961850    1.587770   3.0492   64.11 -0.2396 -0.0250  0.2146   821.3093  0.131769 -383.751666 -383.745060 -383.744116 -383.782888  25.217 -1593.679587 -1603.754872 -1612.645419 -1486.258832
18559    gdb_18560                  O=C1CC2OCCC12       3.70262    2.007370    1.606520   1.6695   63.79 -0.2397 -0.0284  0.2113   815.6551  0.131521 -383.753169 -383.746518 -383.745574 -383.784349  25.483 -1594.622733 -1604.669780 -1613.560327 -1487.175622
18560    gdb_18561                  O=C1CC2OCOC12       3.80879    2.096950    1.662880   2.0904   56.72 -0.2392 -0.0453  0.1939   767.6318  0.107488 -419.671047 -419.664618 -419.663674 -419.702103  23.914 -1406.757206 -1415.165827 -1422.870382 -1312.347222
18561    gdb_18562                  O=C1CN2CCCC12       3.77568    1.963310    1.574490   2.4646   67.50 -0.2289 -0.0251  0.2038   841.1656  0.143975 -363.866522 -363.859817 -363.858873 -363.897571  26.027 -1653.481822 -1664.383536 -1673.867080 -1539.214944
18562    gdb_18563                  O=C1NC2CCCC12       3.68195    1.994910    1.625810   3.7309   67.56 -0.2425  0.0361  0.2785   830.6742  0.145115 -363.907120 -363.900417 -363.899473 -363.938002  26.219 -1678.957433 -1689.860402 -1699.343945 -1564.585760
18563    gdb_18564                  O=C1NC2CCOC12       3.83102    2.056970    1.660610   4.4706   60.66 -0.2354  0.0208  0.2561   787.0349  0.121248 -399.821742 -399.815302 -399.814358 -399.852467  24.602 -1489.048737 -1498.339007 -1506.636559 -1387.693483
18564    gdb_18565                  O=C1NC2COCC12       3.87960    2.043650    1.668960   3.8130   60.85 -0.2489  0.0270  0.2759   783.9955  0.121324 -399.823098 -399.816725 -399.815781 -399.853688  24.381 -1489.899639 -1499.231953 -1507.529504 -1388.459671
18565    gdb_18566                  O=C1OC2CCCC12       3.76144    2.028000    1.659680   4.1911   63.25 -0.2681  0.0117  0.2798   807.2840  0.133162 -383.790362 -383.784021 -383.783076 -383.820903  24.652 -1617.961675 -1628.203250 -1637.093170 -1510.113586
18566    gdb_18567                  O=C1OC2CCNC12       3.81497    2.071540    1.678480   4.9670   59.87 -0.2444  0.0036  0.2480   783.8483  0.121843 -399.825513 -399.819291 -399.818347 -399.855955  24.072 -1491.415073 -1500.842141 -1509.139692 -1389.882234
18567    gdb_18568                  O=C1OC2CCOC12       3.88630    2.100330    1.701420   4.0288   56.36 -0.2586 -0.0062  0.2524   762.5758  0.109189 -419.703392 -419.697294 -419.696349 -419.733798  23.084 -1427.053985 -1435.670311 -1443.374239 -1332.236120
18568    gdb_18569                  O=C1OC2COCC12       3.99210    2.062380    1.691390   4.2760   56.63 -0.2702  0.0036  0.2738   764.0526  0.109219 -419.704917 -419.698858 -419.697914 -419.735273  22.896 -1428.010936 -1436.651735 -1444.356291 -1333.161696
18569    gdb_18570                  CC1CC2=CCCC12       3.53431    1.878890    1.537930   0.4709   81.13 -0.2201  0.0260  0.2462   920.3633  0.178828 -311.859821 -311.852498 -311.851554 -311.891056  29.273 -1934.214289 -1947.395115 -1958.657647 -1800.571815
18570    gdb_18571                  CC1CC2=CCOC12       3.52211    2.044530    1.689030   1.3703   73.78 -0.2255  0.0097  0.2352   843.9188  0.154693 -347.777688 -347.770537 -347.769593 -347.808814  27.740 -1746.341859 -1757.852884 -1767.929424 -1625.745925
18571    gdb_18572                  CC1OC2=NCCC12       3.98471    1.911740    1.558330   3.7724   68.45 -0.2445  0.0218  0.2663   858.3724  0.143840 -363.847804 -363.840935 -363.839991 -363.878695  26.688 -1641.736109 -1652.534911 -1662.018455 -1527.370084
18572    gdb_18573                  OC1CC2=CCCC12       3.59973    1.939380    1.599950   1.1086   73.99 -0.2309  0.0164  0.2473   862.2690  0.155417 -347.784506 -347.777540 -347.776596 -347.815451  27.863 -1750.620216 -1762.247330 -1772.323869 -1629.910702
18573    gdb_18574                  OC1CC2=CCOC12       3.61742    2.096380    1.749600   2.5198   67.43 -0.2236  0.0095  0.2331   794.4669  0.130922 -383.696132 -383.689208 -383.688263 -383.727125  26.540 -1558.831502 -1568.707239 -1577.597159 -1451.267047
18574    gdb_18575                  CC1CC2C=CCC12       3.13005    2.113630    1.695500   0.1946   78.70 -0.2311  0.0286  0.2597   874.1858  0.179268 -311.875200 -311.868015 -311.867071 -311.906550  28.759 -1943.864750 -1957.132173 -1968.394704 -1810.294439
18575    gdb_18576                  CC1CC2N=COC12       3.54861    2.169090    1.716160   1.7051   66.91 -0.2422  0.0200  0.2622   808.8807  0.144268 -363.870106 -363.863319 -363.862375 -363.901320  26.046 -1655.730815 -1666.581073 -1676.064616 -1541.567475
18576    gdb_18577                  CC1OC2C=CCC12       3.31981    2.145090    1.746950   1.8328   71.34 -0.2370  0.0128  0.2498   828.4805  0.155477 -347.802399 -347.795498 -347.794554 -347.833399  27.154 -1761.848234 -1773.516137 -1783.592676 -1641.173233
18577    gdb_18578                  OC1CC2C=CCC12       3.13743    2.245410    1.820120   1.4971   71.71 -0.2403  0.0178  0.2581   806.7944  0.156073 -347.802474 -347.795732 -347.794788 -347.833196  27.277 -1761.895297 -1773.662974 -1783.739513 -1641.045849
18578    gdb_18579                  OC1CC2N=COC12       3.74863    2.192220    1.726050   0.9417   59.70 -0.2557  0.0082  0.2639   761.6695  0.120782 -399.794577 -399.788157 -399.787213 -399.825351  24.727 -1472.002455 -1481.305276 -1489.602827 -1370.677949
18579    gdb_18580                  CC1CC2CC=CC12       3.62529    1.908850    1.539100   0.1574   79.44 -0.2328  0.0267  0.2595   911.1883  0.179259 -311.877633 -311.870483 -311.869539 -311.908744  28.771 -1945.391479 -1958.680865 -1969.943396 -1811.671194
18580    gdb_18581                  CC1CC2OC=NC12       3.73190    2.077790    1.661730   1.5418   67.13 -0.2429  0.0186  0.2616   821.0848  0.144264 -363.870432 -363.863697 -363.862753 -363.901392  26.058 -1655.935383 -1666.818271 -1676.301815 -1541.612655
18581    gdb_18582                  CC1OC2CC=CC12       3.56980    2.068030    1.675300   1.4905   72.41 -0.2413  0.0184  0.2596   842.3902  0.155195 -347.805771 -347.798826 -347.797882 -347.836760  27.244 -1763.964195 -1775.604486 -1785.681026 -1643.282291
18582    gdb_18583                  OC1CC2CC=CC12       3.67885    1.958600    1.574400   1.6836   71.83 -0.2369  0.0141  0.2510   856.4664  0.155996 -347.804295 -347.797504 -347.796560 -347.835134  27.358 -1763.037991 -1774.774920 -1784.851459 -1642.261962
18583    gdb_18584                  OC1CC2OC=NC12       3.83957    2.150350    1.706260   1.9502   59.84 -0.2520  0.0017  0.2538   764.7843  0.120886 -399.796880 -399.790544 -399.789600 -399.827436  24.614 -1473.447608 -1482.803139 -1491.100691 -1371.986305
18584    gdb_18585                  OC1CN2CC=CC12       3.78348    2.037060    1.624940   1.7917   68.43 -0.2187  0.0068  0.2255   822.1344  0.144275 -363.838558 -363.831899 -363.830955 -363.869353  26.374 -1635.934161 -1646.864740 -1656.348284 -1521.507895
18585    gdb_18586                  CC1CC2CCC=C12       4.00048    1.702120    1.338080   0.3954   81.74 -0.2202  0.0267  0.2469   986.9050  0.178736 -311.861931 -311.854506 -311.853562 -311.893339  29.367 -1935.538333 -1948.655153 -1959.917685 -1802.004418
18586    gdb_18587                  CC1CC2OCC=C12       4.25635    1.749830    1.387900   1.6209   74.54 -0.2253  0.0110  0.2364   928.1737  0.154632 -347.778434 -347.771250 -347.770306 -347.809671  27.814 -1746.809981 -1758.300298 -1768.376838 -1626.283700
18587    gdb_18588                  CC1OC2CCC=C12       4.09447    1.791260    1.432570   1.4390   74.06 -0.2350  0.0088  0.2438   918.2544  0.154715 -347.779824 -347.772653 -347.771709 -347.811028  27.867 -1747.682218 -1759.180693 -1769.257233 -1627.135230
18588    gdb_18589                  OC1CC2CCC=C12       4.10904    1.727420    1.351780   1.4344   74.88 -0.2217  0.0200  0.2417   935.4721  0.155177 -347.784545 -347.777358 -347.776414 -347.815771  28.171 -1750.644688 -1762.133123 -1772.209663 -1630.111505
18589    gdb_18590                  OC1CC2OCC=C12       4.35480    1.786010    1.409350   1.8846   67.73 -0.2282  0.0050  0.2332   874.4494  0.130996 -383.700435 -383.693464 -383.692519 -383.731525  26.653 -1561.531674 -1571.377917 -1580.267837 -1454.028087
18590    gdb_18591                  OC1CN2CCN=C12       4.27535    1.857640    1.435140   2.5686   65.81 -0.2300  0.0121  0.2421   864.8764  0.132769 -379.897347 -379.890481 -379.889537 -379.928369  26.011 -1524.220616 -1534.132121 -1543.022668 -1416.314168
18591    gdb_18592                   CC1CC2CCCC12       3.15631    1.935150    1.580660   0.1323   80.43 -0.2737  0.0772  0.3509   938.3756  0.203010 -313.083586 -313.076050 -313.075106 -313.115147  30.418 -2074.286220 -2089.110493 -2101.559016 -1927.477352
18592    gdb_18593                   CC1CC2CCOC12       3.31967    2.021970    1.627340   1.4031   73.60 -0.2383  0.0776  0.3159   886.6407  0.179030 -349.007310 -348.999899 -348.998955 -349.038938  28.877 -1890.089111 -1903.214089 -1914.476621 -1756.437224
18593    gdb_18594                   CC1CC2COCC12       3.21154    2.053520    1.670690   1.5007   73.58 -0.2477  0.0775  0.3252   877.1353  0.179419 -349.004202 -348.996980 -348.996036 -349.035717  28.520 -1888.138813 -1901.382390 -1912.644922 -1754.416018
18594    gdb_18595                   CC1CC2OCCC12       3.30385    1.971590    1.615830   1.5016   73.19 -0.2403  0.0732  0.3135   890.9403  0.179191 -349.005706 -348.998409 -348.997465 -349.037181  28.810 -1889.082587 -1902.279101 -1913.541632 -1755.334691
18595    gdb_18596                   CC1CC2OCOC12       3.48523    2.061550    1.669060   1.3418   66.26 -0.2504  0.0737  0.3242   838.9195  0.155090 -384.932123 -384.924962 -384.924018 -384.963643  27.269 -1706.575359 -1718.079481 -1728.156021 -1585.970639
18596    gdb_18597                   CC1OC2CCCC12       3.25392    2.027910    1.680480   1.6034   73.69 -0.2394  0.0833  0.3227   879.3338  0.179259 -349.013868 -349.006631 -349.005686 -349.045026  28.784 -1894.204315 -1907.438480 -1918.700384 -1760.257499
18597    gdb_18598                   CC1OC2CCOC12       3.39725    2.121980    1.730750   0.7767   66.81 -0.2443  0.0887  0.3330   829.1056  0.155259 -384.935462 -384.928378 -384.927434 -384.966647  27.236 -1708.670611 -1720.223052 -1730.299592 -1587.855676
18598    gdb_18599                   CC1OC2COCC12       3.26752    2.165870    1.784620   2.0599   66.75 -0.2464  0.0851  0.3315   818.4692  0.155536 -384.932204 -384.925307 -384.924363 -384.963141  26.914 -1706.626187 -1718.295972 -1728.372512 -1585.655630
18599    gdb_18600                   CN1CC2OCCC12       3.91921    1.859040    1.505860   1.5568   71.61 -0.2122  0.0882  0.3004   900.0243  0.167180 -365.043830 -365.036576 -365.035632 -365.075192  27.976 -1764.401568 -1776.735885 -1787.405421 -1636.960138
18600    gdb_18601                   OC1CC2CCCC12       3.23540    1.968450    1.606490   1.5826   72.97 -0.2515  0.0611  0.3126   887.6843  0.179618 -349.009925 -349.002676 -349.001732 -349.041364  29.128 -1891.730047 -1904.956682 -1916.219213 -1757.959561
18601    gdb_18602                   OC1CC2CCOC12       3.22185    2.176870    1.733400   2.5283   66.54 -0.2386  0.0657  0.3043   821.1317  0.155718 -384.928602 -384.921581 -384.920637 -384.959822  27.478 -1704.365900 -1715.957873 -1726.034413 -1583.572927
18602    gdb_18603                   OC1CC2COCC12       3.10674    2.276740    1.831680   2.2951   66.14 -0.2503  0.0686  0.3189   798.5990  0.156632 -384.932069 -384.925455 -384.924511 -384.962751  26.661 -1706.541473 -1718.388843 -1728.465383 -1585.410901
18603    gdb_18604                   OC1CC2OCCC12       3.32711    2.041820    1.667480   0.4053   65.86 -0.2470  0.0547  0.3017   835.0408  0.155601 -384.931117 -384.924077 -384.923133 -384.962494  27.591 -1705.944085 -1717.524136 -1727.600675 -1585.249631
18604    gdb_18605                   OC1CC2OCOC12       3.50975    2.190800    1.746020   1.0822   58.83 -0.2539  0.0630  0.3169   774.9760  0.131984 -420.857525 -420.850859 -420.849915 -420.888743  25.617 -1523.431210 -1533.468216 -1542.358764 -1415.751920
18605    gdb_18606               CC1C2C=CC(=O)C12       3.15113    2.082380    1.747730   3.6174   70.38 -0.2362 -0.0512  0.1850   817.7499  0.131502 -346.625072 -346.618215 -346.617270 -346.655918  26.636 -1650.916566 -1660.834973 -1669.724893 -1543.515890
18606    gdb_18607               CC1C2C=CC(=O)N12       3.04493    2.397310    1.844530   4.3519   66.67 -0.2469 -0.0518  0.1952   767.8341  0.119863 -362.674218 -362.667556 -362.666612 -362.704872  25.575 -1533.151952 -1542.303543 -1550.601094 -1432.008168
18607    gdb_18608               CN1C2C=CC(=O)C12       3.27609    2.162330    1.796820   3.0625   66.59 -0.2329 -0.0670  0.1659   781.9746  0.119479 -362.650731 -362.643975 -362.643031 -362.681484  25.844 -1518.413648 -1527.506253 -1535.803805 -1417.331988
18608    gdb_18609               OC1C2C=CC(=O)C12       3.29516    2.109450    1.786890   3.5225   63.50 -0.2431 -0.0614  0.1817   768.6508  0.107889 -382.547495 -382.541015 -382.540071 -382.577996  25.262 -1465.903067 -1474.280312 -1481.984868 -1371.400839
18609    gdb_18610                CC1C2C=CC(C)C12       2.75557    2.166120    1.719280   0.1950   79.28 -0.2219  0.0212  0.2431   889.3216  0.178216 -311.870174 -311.862505 -311.861561 -311.901487  30.512 -1940.710889 -1953.674598 -1964.937129 -1807.117361
18610    gdb_18611                CC1C2C=CC(O)C12       2.78348    2.250360    1.768820   1.7873   71.65 -0.2305  0.0061  0.2366   835.5473  0.154944 -347.794490 -347.787112 -347.786168 -347.825595  29.190 -1756.885265 -1768.253846 -1778.330386 -1636.276153
18611    gdb_18612                CC1C=CC2C(O)C12       2.85891    2.266020    1.811130   1.5623   71.77 -0.2218  0.0078  0.2296   826.0295  0.154929 -347.795824 -347.788622 -347.787678 -347.826665  28.947 -1757.722362 -1769.201385 -1779.277924 -1636.947588
18612    gdb_18613                CN1C2C=CC(O)C12       2.89796    2.370830    1.843570   2.3847   68.69 -0.2209 -0.0025  0.2185   795.0234  0.142555 -363.823931 -363.816526 -363.815582 -363.855112  28.534 -1626.755587 -1637.218044 -1646.701588 -1512.571539
18613    gdb_18614                OC1C2C=CC(O)C12       2.87564    2.444560    1.911900   2.5020   63.87 -0.2388 -0.0052  0.2336   761.3436  0.131686 -383.722246 -383.715409 -383.714465 -383.752829  27.334 -1575.218272 -1585.148602 -1594.039150 -1467.396539
18614    gdb_18615                CC1=CCC2C(O)C12       3.03878    2.013120    1.672230   1.6719   72.84 -0.2192  0.0182  0.2374   871.1723  0.154403 -347.803937 -347.796487 -347.795543 -347.835195  29.294 -1762.813343 -1774.136743 -1784.213282 -1642.300240
18615    gdb_18616                CC1C2CC=C(C)C12       2.91091    1.963840    1.612970   0.2217   80.27 -0.2154  0.0306  0.2460   928.8955  0.177788 -311.879618 -311.871729 -311.870785 -311.911321  30.781 -1946.637084 -1959.462741 -1970.725272 -1813.288284
18616    gdb_18617                CC1C2CCC(=O)C12       2.95056    1.974280    1.670540   3.2255   71.35 -0.2328 -0.0096  0.2232   873.7663  0.154828 -347.830101 -347.822643 -347.821699 -347.861834  28.510 -1779.231488 -1790.549868 -1800.626408 -1659.016452
18617    gdb_18618                CC1C2CCC(=O)N12       2.81361    2.349140    1.745710   3.8489   67.39 -0.2424 -0.0025  0.2399   820.6950  0.143165 -363.877540 -363.870251 -363.869307 -363.909235  27.460 -1660.395717 -1670.930965 -1680.414509 -1546.534209
18618    gdb_18619                CC1C2CNC(=O)C12       3.06051    2.057000    1.724670   3.8567   67.91 -0.2364  0.0315  0.2678   836.8466  0.144231 -363.899788 -363.892537 -363.891593 -363.931140  27.708 -1674.356537 -1684.915631 -1694.399174 -1560.279793
18619    gdb_18620                CC1C2CNC(=O)N12       2.97888    2.316770    1.816390   4.7874   64.16 -0.2469  0.0372  0.2840   790.2123  0.132309 -379.942109 -379.934941 -379.933996 -379.973438  26.870 -1552.309174 -1562.031171 -1570.921091 -1444.595371
18620    gdb_18621                CC1C2COC(=N)C12       3.12431    2.066880    1.767400   3.2072   69.29 -0.2506  0.0268  0.2774   830.3662  0.144123 -363.874741 -363.867674 -363.866730 -363.905860  27.225 -1658.639319 -1669.313875 -1678.797418 -1544.416366
18621    gdb_18622                CC1C2COC(=N)N12       3.04847    2.300720    1.854480   4.0891   65.44 -0.2495  0.0311  0.2806   786.3335  0.132085 -379.913828 -379.906853 -379.905909 -379.944943  26.385 -1534.562592 -1544.405698 -1553.296246 -1426.714503
18622    gdb_18623                CC1C2COC(=O)C12       3.13471    2.084150    1.775490   4.4851   64.01 -0.2612  0.0103  0.2716   810.9430  0.131979 -383.776790 -383.769883 -383.768939 -383.807807  26.257 -1609.445123 -1619.331528 -1628.222075 -1501.895728
18623    gdb_18624                CC1C2COC(=O)N12       3.05612    2.331240    1.861900   4.9829   60.31 -0.2673  0.0155  0.2828   767.4975  0.120101 -399.818294 -399.811506 -399.810562 -399.849252  25.334 -1486.885086 -1495.956983 -1504.254535 -1385.676041
18624    gdb_18625                  CC1C2N1CCC2=O       3.07771    2.014660    1.725610   2.4685   67.90 -0.2353 -0.0235  0.2119   839.8253  0.142915 -363.863869 -363.856601 -363.855657 -363.895337  27.673 -1651.817041 -1662.365467 -1671.849011 -1537.813088
18625    gdb_18626                CC1C2OCC(=O)C12       3.11469    2.032030    1.713110   2.2803   64.64 -0.2429 -0.0231  0.2198   825.7191  0.130340 -383.743935 -383.736655 -383.735711 -383.775607  27.058 -1588.828315 -1598.480659 -1607.371206 -1481.689939
18626    gdb_18627                CN1C2CCC(=O)C12       3.06121    2.058650    1.724440   2.9615   68.46 -0.2282 -0.0220  0.2062   834.8120  0.142772 -363.860368 -363.853024 -363.852080 -363.892041  27.659 -1649.620132 -1660.120868 -1669.604411 -1535.744819
18627    gdb_18628                CN1C2CNC(=O)C12       3.18811    2.135120    1.774120   3.8203   64.79 -0.2337  0.0175  0.2512   800.1311  0.132320 -379.929445 -379.922351 -379.921407 -379.960620  26.828 -1544.362400 -1554.130833 -1563.021380 -1436.551961
18628    gdb_18629                CN1C2COC(=N)C12       3.25329    2.146810    1.819840   2.8650   66.25 -0.2412  0.0128  0.2541   793.6734  0.132253 -379.904810 -379.897917 -379.896973 -379.935730  26.303 -1528.903716 -1538.798278 -1547.688825 -1420.933262
18629    gdb_18630                CN1C2COC(=O)C12       3.26820    2.160390    1.828040   3.7155   60.95 -0.2495 -0.0049  0.2446   774.8606  0.120091 -399.805369 -399.798636 -399.797692 -399.836189  25.351 -1478.774532 -1487.880942 -1496.178494 -1377.478891
18630    gdb_18631                OC1C2CCC(=O)C12       3.10730    2.023810    1.747070   2.5562   64.33 -0.2352 -0.0099  0.2253   814.2973  0.131543 -383.756069 -383.749092 -383.748148 -383.787201  26.982 -1596.442509 -1606.284988 -1615.175536 -1488.965278
18631    gdb_18632                OC1C2CNC(=O)C12       3.23667    2.075730    1.792210   3.6652   60.59 -0.2437  0.0141  0.2578   782.1300  0.121106 -399.822083 -399.815438 -399.814494 -399.852752  25.912 -1489.262717 -1498.424349 -1506.721900 -1387.872323
18632    gdb_18633                OC1C2COC(=N)C12       3.28438    2.097660    1.831510   2.9364   61.95 -0.2544  0.0144  0.2688   776.9025  0.120479 -399.796285 -399.789569 -399.788625 -399.827067  25.918 -1473.074240 -1482.191318 -1490.488870 -1371.754754
18633    gdb_18634                OC1C2COC(=O)C12       3.28282    2.121710    1.839770   3.9973   56.77 -0.2623 -0.0022  0.2601   757.7269  0.108341 -419.697897 -419.691354 -419.690409 -419.728568  24.931 -1423.605823 -1431.942908 -1439.646836 -1328.954248
18634    gdb_18635                OC1C2NCC(=O)C12       3.27505    2.043800    1.765260   4.1208   60.64 -0.2276 -0.0172  0.2104   786.9749  0.120028 -399.790043 -399.783206 -399.782262 -399.821243  26.207 -1469.157329 -1478.198478 -1486.496030 -1368.100142
18635    gdb_18636                OC1C2OCC(=O)C12       3.32739    2.066130    1.782660   2.7920   57.33 -0.2494 -0.0268  0.2225   768.4236  0.106935 -419.666719 -419.659905 -419.658961 -419.697912  25.528 -1404.041347 -1412.208377 -1419.912932 -1309.717332
18636    gdb_18637                 CC1C2C(O)CCN12       2.70801    2.197230    1.752510   2.0663   70.14 -0.2185  0.0643  0.2828   857.6799  0.166719 -365.037851 -365.029957 -365.029013 -365.069992  29.988 -1760.649692 -1772.582403 -1783.251939 -1633.697091
18637    gdb_18638                 CC1C2CCC(C)C12       2.57887    2.041360    1.627420   0.1498   80.92 -0.2559  0.0784  0.3342   953.4327  0.202054 -313.077873 -313.069676 -313.068732 -313.109960  32.088 -2070.701261 -2085.110751 -2097.559274 -1924.222463
18638    gdb_18639                 CC1C2CCC(O)C12       2.58766    2.160950    1.688000   1.3682   73.80 -0.2499  0.0721  0.3220   893.8986  0.178415 -349.002132 -348.994069 -348.993125 -349.034441  30.881 -1886.839869 -1899.555712 -1910.818243 -1753.615316
18639    gdb_18640                 CC1C2COC(C)C12       2.75124    2.132100    1.741390   1.3845   74.31 -0.2429  0.0817  0.3246   886.8457  0.178153 -349.004857 -348.997071 -348.996126 -349.036399  30.383 -1888.549831 -1901.439494 -1912.701398 -1754.843979
18640    gdb_18641                 CC1C2OCC(C)C12       2.69417    2.103620    1.686180   1.4592   73.67 -0.2245  0.0791  0.3036   900.5966  0.178060 -348.994377 -348.986403 -348.985459 -349.026363  30.484 -1881.973537 -1894.745228 -1906.007759 -1748.546298
18641    gdb_18642                 CC1C2OCC(O)C12       2.71743    2.323470    1.772380   1.8676   67.13 -0.2337  0.0656  0.2993   831.5620  0.154200 -384.918346 -384.910621 -384.909677 -384.950273  29.227 -1697.930167 -1709.080375 -1719.156914 -1577.580844
18642    gdb_18643                 CC1CCC2C(O)C12       2.70420    2.131950    1.721260   1.3707   73.80 -0.2448  0.0690  0.3139   886.8813  0.178667 -349.005050 -348.997277 -348.996333 -349.036589  30.661 -1888.670941 -1901.568761 -1912.831292 -1754.963205
18643    gdb_18644                 CC1COC2C(O)C12       2.85732    2.183110    1.804590   1.0710   66.11 -0.2347  0.0751  0.3098   831.1870  0.154506 -384.920591 -384.912947 -384.912003 -384.952332  29.102 -1699.338925 -1710.539961 -1720.616500 -1578.872885
18644    gdb_18645                 CC1OCC2C(O)C12       2.87741    2.222150    1.839900   2.1278   66.65 -0.2360  0.0732  0.3092   822.4282  0.155215 -384.930910 -384.923759 -384.922815 -384.961830  28.450 -1705.814191 -1717.324588 -1727.401128 -1584.832965
18645    gdb_18646                   CC1OCC2C1N2C       3.48818    1.841400    1.694100   0.7470   70.99 -0.2203  0.0884  0.3087   883.5684  0.166088 -365.037976 -365.030225 -365.029281 -365.069646  29.567 -1760.728131 -1772.750576 -1783.420111 -1633.479973
18646    gdb_18647                 CN1C2CCC(O)C12       2.71914    2.223160    1.740450   2.4588   70.70 -0.2156  0.0669  0.2824   855.9160  0.166528 -365.035134 -365.027246 -365.026302 -365.067224  29.962 -1758.944750 -1770.881226 -1781.550762 -1631.960146
18647    gdb_18648                 OC1C2CCC(O)C12       2.71177    2.277060    1.789200   3.0240   66.03 -0.2460  0.0592  0.3051   825.3907  0.155581 -384.932185 -384.924791 -384.923847 -384.963490  29.088 -1706.614264 -1717.972177 -1728.048717 -1585.874630
18648    gdb_18649                 OC1C2OCC(O)C12       2.82380    2.452050    1.904250   2.1203   58.84 -0.2464  0.0704  0.3168   761.1473  0.131927 -420.849061 -420.842333 -420.841389 -420.879804  26.671 -1518.119974 -1528.118074 -1537.008622 -1410.142617
18649    gdb_18650                 O=C1C=CCC2CC12       3.27530    2.269120    1.535860   3.8825   71.01 -0.2338 -0.0432  0.1906   829.3220  0.132767 -346.631699 -346.625225 -346.624281 -346.662205  25.596 -1655.075068 -1665.233811 -1674.124359 -1547.461039
18650    gdb_18651                 O=C1C=CCC2CN12       3.15394    2.572790    1.548750   4.3900   67.09 -0.2429 -0.0416  0.2013   798.2606  0.120894 -362.671250 -362.664782 -362.663837 -362.702081  24.729 -1531.289505 -1540.562833 -1548.859757 -1430.256791
18651    gdb_18652                 O=C1C=CCC2NC12       3.36110    2.291360    1.540420   3.9341   67.66 -0.2346 -0.0472  0.1874   810.3607  0.121276 -362.670734 -362.664375 -362.663431 -362.701197  24.806 -1530.965710 -1540.307437 -1548.604988 -1429.702073
18652    gdb_18653                 O=C1C=CCC2OC12       3.42902    2.310580    1.556700   3.9274   64.02 -0.2466 -0.0586  0.1880   790.5054  0.108397 -382.552753 -382.546475 -382.545530 -382.583191  24.071 -1469.202509 -1477.706511 -1485.410439 -1374.660748
18653    gdb_18654                 O=C1C=CCN2CC12       3.41585    2.313660    1.574290   3.4128   67.88 -0.2351 -0.0537  0.1813   798.4029  0.120784 -362.662668 -362.656323 -362.655379 -362.693065  24.756 -1525.904223 -1535.254734 -1543.552286 -1424.599170
18654    gdb_18655                 O=C1C=CNC2CC12       3.40599    2.321750    1.545450   5.5214   68.34 -0.2083 -0.0231  0.1852   801.7760  0.121533 -362.684816 -362.678368 -362.677424 -362.715206  25.461 -1539.802292 -1549.088170 -1557.385722 -1438.492846
18655    gdb_18656                 O=C1CC=CC2CC12       3.19085    2.302920    1.547340   3.0885   69.87 -0.2276 -0.0117  0.2158   826.2545  0.132165 -346.627366 -346.620765 -346.619821 -346.658153  25.944 -1652.356071 -1662.435121 -1671.325668 -1544.918373
18656    gdb_18657                 O=C1CC=CC2CN12       3.07254    2.686170    1.618340   3.5255   66.80 -0.2376 -0.0030  0.2347   779.7952  0.120811 -362.673900 -362.667537 -362.666592 -362.704338  24.727 -1532.952404 -1542.291620 -1550.588544 -1431.673079
18657    gdb_18658                 O=C1CC=CC2NC12       3.25639    2.336700    1.593610   2.9040   66.20 -0.2299 -0.0201  0.2099   798.1511  0.120733 -362.665043 -362.658616 -362.657672 -362.695600  25.127 -1527.394557 -1536.693612 -1544.991164 -1426.189905
18658    gdb_18659                 O=C1CC=CC2OC12       3.31920    2.356240    1.614220   2.6184   62.35 -0.2446 -0.0351  0.2095   777.6151  0.107904 -382.546577 -382.540241 -382.539297 -382.577097  24.370 -1465.327014 -1473.794620 -1481.499176 -1370.836709
18659    gdb_18660                 O=C1CN=CN2CC12       3.37874    2.412730    1.567440   2.2501   62.68 -0.2342 -0.0362  0.1980   778.1274  0.108570 -378.711933 -378.705470 -378.704526 -378.743081  24.128 -1408.214282 -1416.601568 -1424.306123 -1313.757862
18660    gdb_18661                 O=C1NC=CC2CC12       3.39461    2.366620    1.555640   3.1163   67.11 -0.2110 -0.0003  0.2107   798.2603  0.121934 -362.702490 -362.696178 -362.695234 -362.732787  25.098 -1550.892886 -1560.264105 -1568.561657 -1449.525082
18661    gdb_18662                 O=C1NC=CC2CN12       3.40816    2.570580    1.592620   3.9499   63.70 -0.2186 -0.0096  0.2090   764.5948  0.109765 -378.739131 -378.732806 -378.731861 -378.769707  24.350 -1425.281272 -1433.755154 -1441.459082 -1330.465917
18662    gdb_18663                 O=C1NC=CC2NC12       3.47523    2.395310    1.567350   3.0474   63.81 -0.2176 -0.0109  0.2067   777.6904  0.110480 -378.739423 -378.733266 -378.732321 -378.769601  24.258 -1425.464505 -1434.043808 -1441.747736 -1330.399401
18663    gdb_18664                 O=C1NC=CC2OC12       3.55673    2.411970    1.587000   3.5319   60.15 -0.2304 -0.0243  0.2061   757.2199  0.097699 -398.622080 -398.616035 -398.615091 -398.652197  23.451 -1364.101655 -1371.862686 -1378.974245 -1275.735837
18664    gdb_18665                 O=C1NC=NC2CC12       3.56666    2.373670    1.598280   1.4704   63.05 -0.2415 -0.0157  0.2258   767.9337  0.110460 -378.760636 -378.754550 -378.753606 -378.790769  23.822 -1438.775853 -1447.399709 -1455.104265 -1343.682512
18665    gdb_18666                 O=C1OC=NC2CC12       3.60925    2.425570    1.633050   2.6066   58.83 -0.2659 -0.0232  0.2427   745.4708  0.097415 -398.630354 -398.624362 -398.623418 -398.660534  22.911 -1369.293664 -1377.087953 -1384.199513 -1280.967380
18666    gdb_18667                  N=C1OCCC2CC12       3.15572    2.325990    1.513450   3.2767   69.58 -0.2510  0.0213  0.2723   846.9806  0.144997 -363.868727 -363.861952 -363.861008 -363.899872  26.424 -1654.865480 -1665.723268 -1675.206812 -1540.658842
18667    gdb_18668                  N=C1OCCC2NC12       3.22583    2.351840    1.521920   3.5602   66.24 -0.2517  0.0123  0.2640   826.6520  0.133659 -379.908410 -379.901811 -379.900867 -379.939280  25.573 -1531.162748 -1541.241798 -1550.132345 -1423.160919
18668    gdb_18669                  N=C1OCCC2OC12       3.29735    2.363030    1.541110   3.8090   62.55 -0.2670 -0.0020  0.2650   806.1745  0.120868 -399.790756 -399.784250 -399.783306 -399.821564  24.802 -1469.604743 -1478.853598 -1487.151149 -1368.301572
18669    gdb_18670                  N=C1OCCN2CC12       3.23363    2.401250    1.535260   2.6150   66.33 -0.2393  0.0124  0.2517   818.8143  0.132949 -379.900674 -379.894013 -379.893069 -379.931904  25.558 -1526.308338 -1536.348482 -1545.239030 -1418.532413
18670    gdb_18671                  N=C1OCOC2CC12       3.36556    2.388050    1.559990   2.0712   62.41 -0.2607  0.0113  0.2720   795.2007  0.120992 -399.791085 -399.784665 -399.783721 -399.821805  24.763 -1469.811193 -1479.114014 -1487.411566 -1368.452802
18671    gdb_18672                  O=C1CCCC2CC12       2.97330    2.221810    1.481120   3.3508   71.45 -0.2309 -0.0054  0.2254   879.3462  0.156283 -347.831365 -347.824452 -347.823508 -347.862408  27.331 -1780.024660 -1791.685032 -1801.761572 -1659.376642
18672    gdb_18673                  O=C1CCCC2CN12       2.83201    2.585850    1.540710   3.7225   68.15 -0.2397  0.0082  0.2479   835.9943  0.144611 -363.879700 -363.872897 -363.871953 -363.910771  26.331 -1661.751136 -1672.591354 -1682.074898 -1547.498062
18673    gdb_18674                  O=C1CCCC2NC12       3.05730    2.236500    1.517930   3.3017   68.03 -0.2327 -0.0125  0.2202   852.3817  0.144919 -363.872877 -363.866092 -363.865148 -363.903843  26.508 -1657.469642 -1668.321155 -1677.804699 -1543.150680
18674    gdb_18675                  O=C1CCCC2OC12       3.11433    2.251800    1.540690   3.1272   64.29 -0.2445 -0.0269  0.2176   831.0393  0.132069 -383.755250 -383.748550 -383.747606 -383.786183  25.757 -1595.928579 -1605.944878 -1614.835426 -1488.326474
18675    gdb_18676                  O=C1CCCN2CC12       3.09886    2.264760    1.508080   2.9248   68.52 -0.2323 -0.0186  0.2137   849.7006  0.144162 -363.862701 -363.855896 -363.854951 -363.893699  26.524 -1651.084111 -1661.923074 -1671.405990 -1536.785229
18676    gdb_18677                  O=C1CCOC2CC12       3.17263    2.271640    1.511050   1.9534   64.99 -0.2394 -0.0165  0.2229   830.0429  0.131853 -383.747243 -383.740562 -383.739618 -383.778151  25.926 -1590.904115 -1600.932336 -1609.822884 -1483.286321
18677    gdb_18678                  O=C1CNCC2CC12       3.01396    2.282170    1.504680   3.0232   67.94 -0.2128 -0.0115  0.2013   850.8075  0.145066 -363.866208 -363.859397 -363.858453 -363.897201  26.684 -1653.284785 -1664.119983 -1673.603526 -1538.982765
18678    gdb_18679                  O=C1CNCC2CN12       2.89720    2.622600    1.550520   3.5650   64.72 -0.2225  0.0011  0.2237   811.3032  0.133429 -379.914168 -379.907512 -379.906568 -379.945014  25.691 -1534.775945 -1544.819226 -1553.709774 -1426.759056
18679    gdb_18680                  O=C1CNCC2NC12       3.10573    2.296860    1.545570   3.3414   64.69 -0.2158 -0.0182  0.1976   823.2157  0.133703 -379.906940 -379.900270 -379.899325 -379.937811  25.875 -1530.240310 -1540.274806 -1549.164726 -1422.239108
18680    gdb_18681                  O=C1CNCC2OC12       3.16572    2.311300    1.569840   2.7594   60.98 -0.2259 -0.0326  0.1933   801.9489  0.120778 -399.788670 -399.782066 -399.781122 -399.819532  25.167 -1468.295759 -1477.483118 -1485.780670 -1367.026474
18681    gdb_18682                  O=C1COCC2CC12       3.05757    2.335810    1.510200   3.3447   64.48 -0.2310 -0.0179  0.2131   831.2502  0.132049 -383.742942 -383.736231 -383.735287 -383.773957  25.809 -1588.205199 -1598.214595 -1607.105142 -1480.654549
18682    gdb_18683                  O=C1COCC2CN12       3.20424    2.484800    1.604950   3.6458   61.57 -0.2402 -0.0105  0.2297   783.8221  0.120558 -399.790041 -399.783525 -399.782581 -399.820856  24.703 -1469.156074 -1478.398654 -1486.696205 -1367.857296
18683    gdb_18684                  O=C1COCC2NC12       3.16760    2.340100    1.548000   3.5046   61.15 -0.2342 -0.0247  0.2095   804.7185  0.120681 -399.782990 -399.776414 -399.775469 -399.813848  25.031 -1464.731508 -1473.936437 -1482.233361 -1363.459713
18684    gdb_18685                  O=C1COCC2OC12       3.23463    2.351480    1.570210   2.6284   57.52 -0.2460 -0.0397  0.2062   784.0633  0.107801 -419.664090 -419.657590 -419.656646 -419.694924  24.291 -1402.391626 -1410.755694 -1418.460249 -1307.842335
18685    gdb_18686                  O=C1NCCC2CC12       3.07701    2.310780    1.470790   3.8305   68.11 -0.2342  0.0243  0.2585   857.1063  0.145651 -363.896429 -363.889637 -363.888693 -363.927451  26.541 -1672.248734 -1683.095855 -1692.579398 -1557.964912
18686    gdb_18687                  O=C1NCCC2CN12       3.01712    2.589370    1.553620   4.6413   64.88 -0.2409  0.0449  0.2858   809.8862  0.133809 -379.941996 -379.935365 -379.934421 -379.972704  25.740 -1552.238265 -1562.297235 -1571.187782 -1444.134780
18687    gdb_18688                  O=C1NCCC2NC12       3.14437    2.332870    1.479190   4.1441   64.76 -0.2326  0.0160  0.2487   836.9218  0.134159 -379.935387 -379.928705 -379.927761 -379.966312  25.815 -1548.091058 -1558.118025 -1567.008572 -1440.123742
18688    gdb_18689                  O=C1NCCC2OC12       3.21857    2.337310    1.495330   4.5892   61.00 -0.2446  0.0014  0.2460   817.1984  0.121326 -399.816918 -399.810310 -399.809366 -399.847834  25.071 -1486.021633 -1495.206482 -1503.504034 -1384.786234
18689    gdb_18690                  O=C1NCCN2CC12       3.17321    2.374840    1.503310   3.3500   64.93 -0.2322  0.0170  0.2492   826.3023  0.133505 -379.928775 -379.922064 -379.921120 -379.959818  25.795 -1543.941969 -1553.950737 -1562.841285 -1436.048699
18690    gdb_18691                  O=C1OCCC2CC12       3.14409    2.361350    1.511010   4.5516   64.27 -0.2561  0.0073  0.2634   828.9647  0.132801 -383.769708 -383.763078 -383.762133 -383.800711  25.504 -1605.001105 -1615.061329 -1623.951249 -1497.442924
18691    gdb_18692                  O=C1OCCC2CN12       3.05653    2.662730    1.589540   5.2353   61.15 -0.2613  0.0276  0.2889   784.3229  0.121192 -399.814793 -399.808439 -399.807495 -399.845294  24.405 -1484.688177 -1494.032413 -1502.329965 -1383.192361
18692    gdb_18693                  O=C1OCCC2NC12       3.21809    2.383950    1.521760   5.0360   60.90 -0.2518 -0.0022  0.2496   808.4039  0.121332 -399.807937 -399.801436 -399.800492 -399.838796  24.732 -1480.385975 -1489.637968 -1497.935519 -1379.114807
18693    gdb_18694                  O=C1OCCC2OC12       3.29218    2.391250    1.538540   4.8520   57.25 -0.2680 -0.0174  0.2505   788.8837  0.108516 -419.688731 -419.682311 -419.681367 -419.719559  23.978 -1417.854075 -1426.268344 -1433.972899 -1323.301019
18694    gdb_18695                  O=C1OCCN2CC12       3.22304    2.437270    1.543010   3.4522   61.07 -0.2465 -0.0020  0.2445   798.8484  0.120813 -399.801826 -399.795348 -399.794404 -399.832688  24.607 -1476.551267 -1485.817693 -1494.115244 -1375.281982
18695    gdb_18696                  O=C1OCOC2CC12       3.36556    2.416750    1.565650   3.5854   57.21 -0.2671 -0.0037  0.2634   775.9912  0.108772 -419.691648 -419.685369 -419.684425 -419.722246  23.845 -1419.684519 -1428.187266 -1435.891822 -1324.987136
18696    gdb_18697                  CC1=CCCC2CC12       2.95063    2.162630    1.384340   0.2369   80.84 -0.2201  0.0295  0.2496   953.9842  0.179042 -311.880560 -311.873035 -311.872091 -311.911988  29.828 -1947.228198 -1960.282268 -1971.544799 -1813.706833
18697    gdb_18698                  CC1=CCCC2NC12       3.01976    2.178560    1.394730   1.4516   77.37 -0.2263  0.0227  0.2489   932.5219  0.167693 -327.921419 -327.914019 -327.913075 -327.952807  28.996 -1824.263417 -1836.506745 -1847.176280 -1697.094325
18698    gdb_18699                  CC1=CCCC2OC12       3.09412    2.170860    1.402300   1.8498   73.26 -0.2346  0.0109  0.2455   915.0707  0.154875 -347.804879 -347.797533 -347.796588 -347.836322  28.292 -1763.404456 -1774.793117 -1784.869029 -1643.007442
18699    gdb_18700                  CC1=CCOC2CC12       3.17600    2.182900    1.427250   1.4147   73.95 -0.2270  0.0196  0.2466   901.8835  0.154635 -347.796228 -347.788915 -347.787971 -347.827505  28.422 -1757.975876 -1769.385245 -1779.461784 -1637.474695
18700    gdb_18701                  CC1C=CCC2CC12       3.15437    2.118880    1.475280   0.3040   79.72 -0.2345  0.0291  0.2636   921.3197  0.179223 -311.878203 -311.870842 -311.869898 -311.909455  29.542 -1945.749159 -1958.906140 -1970.168672 -1812.117353
18701    gdb_18702                  CC1C=CCC2OC12       3.23856    2.214670    1.517530   1.7026   72.72 -0.2426  0.0251  0.2677   873.7587  0.155122 -347.806470 -347.799336 -347.798392 -347.837635  27.907 -1764.402823 -1775.924516 -1786.001056 -1643.831362
18702    gdb_18703                  CC1N=COC2CC12       3.30818    2.289350    1.568330   1.9667   68.07 -0.2440  0.0264  0.2704   835.2929  0.143934 -363.861954 -363.855039 -363.854094 -363.892960  26.939 -1650.615361 -1661.385298 -1670.868214 -1536.321500
18703    gdb_18704                  OC1C=CCC2CC12       3.21374    2.150640    1.498970   1.8161   72.09 -0.2464  0.0175  0.2639   870.7256  0.155900 -347.804044 -347.796981 -347.796037 -347.834997  28.269 -1762.880486 -1774.446732 -1784.523272 -1642.175993
18704    gdb_18705                  OC1C=CCC2NC12       3.22290    2.260700    1.538900   2.5081   68.71 -0.2438  0.0222  0.2660   839.5783  0.145018 -363.848263 -363.841494 -363.840550 -363.879025  27.024 -1642.024136 -1652.885689 -1662.369232 -1527.577162
18705    gdb_18706                  OC1C=CCC2OC12       3.29968    2.270060    1.552690   2.3203   65.07 -0.2535  0.0127  0.2662   820.8879  0.131971 -383.731452 -383.724703 -383.723759 -383.762274  26.426 -1580.995120 -1590.980671 -1599.871219 -1473.323361
18706    gdb_18707                  OC1C=CCN2CC12       3.33189    2.189800    1.538530   1.5706   68.85 -0.2272  0.0081  0.2353   839.3725  0.144019 -363.835756 -363.828829 -363.827885 -363.866614  27.403 -1634.175881 -1644.938287 -1654.421831 -1519.789147
18707    gdb_18708                  CC1CC=CC2CC12       3.13514    2.121000    1.469400   0.3388   79.41 -0.2209  0.0256  0.2466   920.6628  0.179318 -311.878701 -311.871384 -311.870440 -311.909770  29.594 -1946.061659 -1959.246250 -1970.508782 -1812.315018
18708    gdb_18709                  CC1CC=CC2NC12       3.23790    2.149190    1.492140   1.3546   75.98 -0.2242  0.0178  0.2420   895.1159  0.167939 -327.920378 -327.913191 -327.912247 -327.951389  28.761 -1823.610180 -1835.987168 -1846.656703 -1696.204518
18709    gdb_18710                  CC1CC=CC2OC12       3.31701    2.159450    1.506760   1.7533   72.06 -0.2382  0.0029  0.2410   875.3024  0.155117 -347.804615 -347.797494 -347.796550 -347.835650  28.022 -1763.238794 -1774.768644 -1784.845184 -1642.585756
18710    gdb_18711                  CC1OC=NC2CC12       3.37821    2.284180    1.579390   2.2604   68.35 -0.2321  0.0212  0.2534   831.4120  0.143857 -363.866486 -363.859519 -363.858575 -363.897550  26.992 -1653.459232 -1664.196539 -1673.680082 -1539.201766
18711    gdb_18712                  OC1CC=CC2CC12       3.18728    2.169470    1.490720   1.0769   72.37 -0.2262  0.0203  0.2465   870.3690  0.155805 -347.802520 -347.795440 -347.794496 -347.833427  28.384 -1761.924163 -1773.479741 -1783.556281 -1641.190804
18712    gdb_18713                  OC1CC=CC2NC12       3.27814    2.195580    1.513380   1.7273   68.44 -0.2307  0.0093  0.2400   845.0080  0.144643 -363.845705 -363.838826 -363.837881 -363.876544  27.410 -1640.418968 -1651.211495 -1660.694411 -1526.020312
18713    gdb_18714                  OC1CC=CC2OC12       3.36388    2.196060    1.526500   1.4602   64.61 -0.2453 -0.0057  0.2396   826.5226  0.131759 -383.728672 -383.721870 -383.720925 -383.759456  26.714 -1579.250645 -1589.202938 -1598.092858 -1471.555041
18714    gdb_18715                   CC1CCCC2CC12       2.91123    2.048880    1.398140   0.2070   80.88 -0.2596  0.0810  0.3406   980.1638  0.203198 -313.082339 -313.074683 -313.073739 -313.113787  31.029 -2073.503717 -2088.252688 -2100.701212 -1926.623940
18715    gdb_18716                   CC1CCCC2OC12       3.09484    2.078090    1.439110   1.7369   73.95 -0.2566  0.0826  0.3392   932.1291  0.179064 -349.013386 -349.005926 -349.004982 -349.044792  29.443 -1893.901856 -1906.996086 -1918.258617 -1760.110662
18716    gdb_18717                   CC1CCOC2CC12       3.05196    2.109460    1.444770   1.4189   74.24 -0.2373  0.0836  0.3209   925.2775  0.178827 -348.999554 -348.992099 -348.991155 -349.030925  29.635 -1885.222151 -1898.319519 -1909.582051 -1751.408994
18717    gdb_18718                   CC1COCC2CC12       2.98246    2.147160    1.447840   1.2518   73.79 -0.2431  0.0775  0.3206   924.0486  0.179224 -348.998865 -348.991435 -348.990491 -349.030208  29.436 -1884.789797 -1897.902853 -1909.165385 -1750.959070
18718    gdb_18719                   CC1COCC2CN12       3.08524    2.230300    1.496360   1.2763   70.72 -0.2177  0.0784  0.2961   886.8608  0.167260 -365.032826 -365.025521 -365.024577 -365.064059  28.639 -1757.496459 -1769.798773 -1780.468309 -1629.974080
18719    gdb_18720                   CC1COCC2NC12       3.10778    2.161820    1.474120   1.9952   70.67 -0.2399  0.0681  0.3080   897.3151  0.167942 -365.043911 -365.036615 -365.035671 -365.075174  28.602 -1764.452397 -1776.760358 -1787.429894 -1636.948843
18720    gdb_18721                   CC1COCC2OC12       3.18702    2.170760    1.491400   1.0967   66.96 -0.2503  0.0799  0.3302   876.6638  0.155061 -384.928349 -384.921123 -384.920179 -384.959599  27.877 -1704.207140 -1715.670474 -1725.747014 -1583.432993
18721    gdb_18722                   CC1OCCC2CC12       3.06094    2.170140    1.480170   1.2363   74.34 -0.2437  0.0832  0.3269   915.1621  0.179150 -349.005210 -348.997810 -348.996866 -349.036506  29.461 -1888.771342 -1901.903223 -1913.165754 -1754.911122
18722    gdb_18723                   CC1OCCC2NC12       3.09041    2.226890    1.497810   2.4812   71.22 -0.2402  0.0709  0.3110   891.0342  0.167716 -365.047162 -365.039910 -365.038966 -365.078355  28.622 -1766.492428 -1778.828000 -1789.497536 -1638.944949
18723    gdb_18724                   CC1OCCC2OC12       3.15675    2.244260    1.516420   2.2407   67.44 -0.2539  0.0840  0.3379   869.7949  0.154867 -384.931668 -384.924485 -384.923541 -384.962863  27.884 -1706.289842 -1717.780160 -1727.856699 -1585.481182
18724    gdb_18725                   CC1OCCN2CC12       3.16235    2.211460    1.515610   0.5077   71.13 -0.2187  0.0889  0.3076   884.3088  0.167283 -365.037534 -365.030245 -365.029301 -365.068804  28.558 -1760.450772 -1772.763126 -1783.432661 -1632.951610
18725    gdb_18726                   CC1OCOC2CC12       3.21662    2.231910    1.529920   1.8492   67.20 -0.2482  0.0850  0.3333   861.7420  0.155112 -384.928186 -384.921073 -384.920129 -384.959261  27.877 -1704.104856 -1715.639099 -1725.715638 -1583.220895
18726    gdb_18727                   CN1CCOC2CC12       3.17403    2.155180    1.454900   1.4274   72.06 -0.2035  0.0848  0.2883   902.6499  0.166753 -365.027186 -365.019740 -365.018796 -365.058699  28.943 -1753.957308 -1766.171144 -1776.840679 -1626.610632
18727    gdb_18728                   OC1CCCC2CC12       2.96143    2.096950    1.421280   1.4664   73.86 -0.2561  0.0743  0.3304   927.7649  0.179721 -349.006689 -348.999287 -348.998342 -349.037955  29.788 -1889.699428 -1902.830054 -1914.091958 -1755.820383
18728    gdb_18729                   OC1CCCC2NC12       3.06314    2.121260    1.451760   2.1428   70.09 -0.2432  0.0690  0.3122   898.4231  0.168752 -365.054555 -365.047391 -365.046447 -365.085691  28.725 -1771.131602 -1783.522395 -1794.191931 -1643.548355
18729    gdb_18730                   OC1CCCC2OC12       3.14451    2.117940    1.463420   1.9858   66.43 -0.2594  0.0804  0.3398   880.1212  0.155728 -384.938448 -384.931309 -384.930365 -384.969619  28.115 -1710.544353 -1722.062281 -1732.138821 -1589.720633
18730    gdb_18731                   OC1CCCN2CC12       3.05176    2.148570    1.458750   2.2546   70.75 -0.2183  0.0685  0.2868   895.1017  0.167751 -365.038713 -365.031397 -365.030453 -365.069982  28.959 -1761.190605 -1773.486016 -1784.155552 -1633.690816
18731    gdb_18732                   OC1CCOC2CC12       3.11042    2.159120    1.470040   1.8739   67.31 -0.2413  0.0732  0.3145   873.2213  0.155337 -384.923175 -384.915970 -384.915025 -384.954379  28.384 -1700.960408 -1712.436920 -1722.512833 -1580.157396
18732    gdb_18733                   OC1COCC2CC12       3.03465    2.198910    1.472960   0.2209   66.77 -0.2422  0.0685  0.3107   872.5306  0.155781 -384.921952 -384.914775 -384.913831 -384.953105  28.199 -1700.192965 -1711.687047 -1721.763587 -1579.357949
18733    gdb_18734                   OC1COCC2NC12       2.94774    2.454930    1.672590   3.4951   63.32 -0.2392  0.0618  0.3010   804.8998  0.144947 -400.970681 -400.963973 -400.963029 -401.001356  26.684 -1582.166680 -1593.065883 -1602.549427 -1467.409089
18734    gdb_18735                   OC1COCC2OC12       3.25543    2.201520    1.508410   1.7971   59.93 -0.2511  0.0595  0.3107   829.4810  0.131458 -420.848938 -420.841957 -420.841013 -420.879953  26.695 -1518.042790 -1527.882131 -1536.772679 -1410.236116
18735    gdb_18736                CC1CC2CC(=O)C12       2.90794    2.209330    1.523210   2.8110   71.37 -0.2360 -0.0201  0.2159   880.4691  0.153581 -347.802054 -347.794551 -347.793607 -347.834051  28.690 -1761.631744 -1772.921885 -1782.998425 -1641.582369
18736    gdb_18737                CC1CC2CC(=O)N12       2.99497    2.391190    1.570070   3.5406   68.15 -0.2354 -0.0005  0.2349   840.3843  0.142824 -363.858914 -363.851754 -363.850810 -363.890208  27.453 -1648.707734 -1659.323931 -1668.807475 -1534.594595
18737    gdb_18738                CC1CC2NC(=O)C12       3.02723    2.250650    1.566720   3.6313   67.96 -0.2419  0.0270  0.2689   847.1990  0.143279 -363.873996 -363.866763 -363.865819 -363.905434  27.722 -1658.171825 -1668.742214 -1678.225757 -1544.149047
18738    gdb_18739                CC1CC2OC(=N)C12       3.11776    2.206400    1.574420   2.6913   68.82 -0.2578  0.0248  0.2826   849.9466  0.143016 -363.851244 -363.844092 -363.843147 -363.882647  27.430 -1643.894740 -1654.515957 -1663.998873 -1529.849999
18739    gdb_18740                CC1CC2OC(=O)C12       3.13999    2.228450    1.589660   4.1447   63.71 -0.2701  0.0073  0.2775   828.1928  0.131069 -383.755875 -383.748889 -383.747945 -383.787186  26.377 -1596.320773 -1606.157604 -1615.048151 -1488.955865
18740    gdb_18741                CC1CN2CC(=O)C12       2.99828    2.217310    1.531250   1.9961   67.76 -0.2329 -0.0307  0.2022   860.3686  0.142019 -363.834025 -363.826677 -363.825733 -363.865875  27.677 -1633.089662 -1643.587888 -1653.071432 -1519.325418
18741    gdb_18742                CC1OC2CC(=O)C12       3.12101    2.200380    1.580290   1.8573   64.54 -0.2467 -0.0300  0.2167   831.7691  0.129525 -383.727400 -383.720188 -383.719244 -383.758988  27.161 -1578.452454 -1588.147468 -1597.038015 -1471.261366
18742    gdb_18743                CN1CC2CC(=O)C12       3.02314    2.305240    1.569200   2.3760   69.18 -0.2053 -0.0263  0.1791   843.5171  0.141859 -363.834600 -363.827185 -363.826240 -363.866353  27.748 -1633.450480 -1643.906663 -1653.389579 -1519.625368
18743    gdb_18744                CN1CC2NC(=O)C12       3.17691    2.305940    1.598720   3.2438   65.51 -0.2122  0.0170  0.2292   815.9259  0.131534 -379.905637 -379.898525 -379.897581 -379.936924  26.733 -1529.422666 -1539.179803 -1548.070351 -1421.682508
18744    gdb_18745                CN1CC2OC(=N)C12       3.96809    1.850760    1.416120   3.1072   66.96 -0.2233  0.0198  0.2431   887.6963  0.130958 -379.878052 -379.870964 -379.870020 -379.909365  26.634 -1512.112830 -1521.885028 -1530.775575 -1404.388987
18745    gdb_18746                CN1CC2OC(=O)C12       3.99417    1.856190    1.425430   4.6240   61.67 -0.2291  0.0023  0.2314   866.8024  0.119020 -399.781983 -399.775056 -399.774112 -399.813214  25.592 -1464.099606 -1473.084280 -1481.381832 -1363.061872
18746    gdb_18747                OC1CC2CC(=O)C12       3.05473    2.218220    1.561390   4.0561   64.65 -0.2350 -0.0173  0.2177   832.0043  0.129919 -383.725076 -383.717799 -383.716855 -383.757132  27.479 -1576.994123 -1586.648349 -1595.538896 -1470.096710
18747    gdb_18748                OC1CC2NC(=O)C12       3.15813    2.272630    1.595530   4.8728   61.36 -0.2410  0.0272  0.2682   801.8630  0.119540 -399.795792 -399.788791 -399.787847 -399.827050  26.580 -1472.764878 -1481.703116 -1490.000668 -1371.744087
18748    gdb_18749                OC1CC2OC(=N)C12       3.12343    2.362330    1.633080   2.5346   61.52 -0.2675  0.0099  0.2774   789.4968  0.119684 -399.776967 -399.770210 -399.769266 -399.807971  25.983 -1460.952021 -1470.043371 -1478.340923 -1359.771842
18749    gdb_18750                OC1CC2OC(=O)C12       3.19893    2.291740    1.617550   3.5716   56.59 -0.2769 -0.0062  0.2707   780.1395  0.107553 -419.680057 -419.673358 -419.672414 -419.711170  25.111 -1412.411062 -1420.650256 -1428.354811 -1318.036846
18750    gdb_18751                OC1CN2CC(=O)C12       3.15742    2.251170    1.610470   1.8324   60.83 -0.2333 -0.0319  0.2014   800.3211  0.118375 -399.757895 -399.750834 -399.749890 -399.789562  26.402 -1448.984169 -1457.884757 -1466.182309 -1348.220029
18751    gdb_18752                 CC1CC2CC(C)C12       2.68996    2.099450    1.469400   0.1882   81.14 -0.2589  0.0724  0.3313   972.7846  0.201137 -313.046821 -313.038623 -313.037679 -313.079465  32.076 -2051.215852 -2065.624714 -2078.073237 -1905.086576
18752    gdb_18753                 CC1CC2CC(O)C12       2.76301    2.174450    1.527130   1.6584   73.58 -0.2509  0.0630  0.3140   909.3714  0.177959 -348.974936 -348.967166 -348.966221 -349.006721  30.712 -1869.774135 -1882.673837 -1893.935741 -1736.220767
18753    gdb_18754                 CC1CC2OC(C)C12       2.80896    2.138960    1.515020   1.7142   74.17 -0.2338  0.0742  0.3080   924.2499  0.177177 -348.974976 -348.967026 -348.966082 -349.007249  30.568 -1869.799235 -1882.585986 -1893.848517 -1736.552091
18754    gdb_18755                 CC1CN2CC(O)C12       2.74128    2.325080    1.557170   1.5183   70.61 -0.2098  0.0531  0.2628   881.8180  0.166134 -365.008424 -365.000614 -364.999669 -365.040981  29.799 -1742.183985 -1754.169407 -1764.838315 -1615.492428
18755    gdb_18756                 CC1OC2CC(O)C12       2.85823    2.232250    1.570870   0.6285   66.67 -0.2422  0.0586  0.3009   862.9609  0.153740 -384.901947 -384.894321 -384.893377 -384.933787  29.306 -1687.639647 -1698.851978 -1708.928518 -1567.235730
18756    gdb_18757                 CC1OC2CN(C)C12       3.35350    1.929940    1.474080   2.0048   72.22 -0.2119  0.0788  0.2906   924.2435  0.165123 -365.014517 -365.006696 -365.005751 -365.046400  29.677 -1746.007397 -1757.985916 -1768.654824 -1618.892899
18757    gdb_18758                 OC1CC2CC(O)C12       2.90911    2.301010    1.627030   3.1954   66.62 -0.2417  0.0544  0.2961   838.9005  0.154749 -384.906432 -384.899083 -384.898138 -384.937888  29.058 -1690.454025 -1701.840176 -1711.916088 -1569.809145
18758    gdb_18759                 OC1CN2CC(O)C12       2.80693    2.465280    1.643670   2.0549   62.91 -0.2200  0.0395  0.2595   814.3735  0.143576 -400.938995 -400.931975 -400.931030 -400.970195  27.648 -1562.283429 -1572.986850 -1582.469766 -1447.855281
18759    gdb_18760                 C1CC23CCC2CC13       3.63495    2.160440    1.661560   0.0816   78.22 -0.2477  0.0904  0.3382   856.8769  0.179292 -311.829439 -311.822658 -311.821713 -311.860210  27.768 -1915.149310 -1928.670247 -1939.932151 -1781.215672
18760    gdb_18761                 C1CC23CCC2OC13       3.80732    2.231810    1.703980   1.6751   70.97 -0.2314  0.0661  0.2975   811.1831  0.155402 -347.754522 -347.748029 -347.747085 -347.784930  26.269 -1731.804986 -1743.728912 -1753.805451 -1610.758500
18761    gdb_18762                 C1CC23COC2CC13       3.82610    2.188180    1.690780   1.8600   71.05 -0.2369  0.0698  0.3066   811.8747  0.155470 -347.750260 -347.743770 -347.742826 -347.780725  26.092 -1729.130542 -1741.056351 -1751.132890 -1608.119824
18762    gdb_18763                 C1CC23COC2CN13       4.01692    2.232880    1.742260   2.2961   67.46 -0.2178  0.0654  0.2833   781.5962  0.143791 -363.785461 -363.779143 -363.778198 -363.815746  25.200 -1602.615315 -1613.759875 -1623.242791 -1487.869020
18763    gdb_18764                 C1CC23OCC2CC13       3.69635    2.285670    1.722130   1.5491   70.94 -0.2274  0.0739  0.3013   804.7179  0.155462 -347.754024 -347.747554 -347.746610 -347.784450  26.154 -1731.492486 -1743.430845 -1753.507385 -1610.457295
18764    gdb_18765                 C1CC23OCC2NC13       3.79550    2.319860    1.739270   0.7960   67.55 -0.2121  0.0594  0.2715   781.6949  0.143993 -363.792774 -363.786411 -363.785467 -363.823068  25.626 -1607.204289 -1618.320611 -1627.804154 -1492.463641
18765    gdb_18766                 C1CC23OCC2OC13       3.86072    2.360440    1.759640   1.0259   63.72 -0.2320  0.0513  0.2833   761.0394  0.131483 -383.674822 -383.668641 -383.667697 -383.704941  24.665 -1545.459286 -1555.801261 -1564.691809 -1437.346388
18766    gdb_18767                 C1OC23COC2CC13       3.88874    2.309960    1.751130   1.7335   63.81 -0.2415  0.0570  0.2985   761.6153  0.131649 -383.670806 -383.664626 -383.663682 -383.700971  24.470 -1542.939209 -1553.281813 -1562.172360 -1434.855177
18767    gdb_18768                 O1CC23COC2CC13       4.03931    2.214790    1.723530   1.0889   63.98 -0.2456  0.0622  0.3077   767.0006  0.131672 -383.669018 -383.662814 -383.661870 -383.699231  24.394 -1541.817223 -1552.144767 -1561.035314 -1433.763311
18768    gdb_18769               CC12C3C1C1C3CC21       3.88409    2.363130    2.063510   0.1727   74.36 -0.2328  0.0990  0.3318   752.9730  0.155348 -310.600542 -310.594372 -310.593428 -310.630307  25.973 -1771.857003 -1783.984242 -1794.060781 -1650.663052
18769    gdb_18770               CC12C3C1C1C3CN21       3.93906    2.488730    2.152290   1.4556   70.50 -0.2155  0.0859  0.3014   719.0739  0.143696 -326.635755 -326.629708 -326.628764 -326.665438  25.121 -1645.349306 -1656.664548 -1666.148092 -1530.481273
18770    gdb_18771               CC12C3C1C1C3OC21       4.02097    2.411500    2.098120   1.7497   66.43 -0.2401  0.0850  0.3251   714.3088  0.131398 -346.521980 -346.516042 -346.515098 -346.551656  24.459 -1586.225408 -1596.720496 -1605.611043 -1478.090547
18771    gdb_18772               CC12C3C1N1C3CC21       4.03705    2.377240    2.087080   1.9172   70.38 -0.2158  0.0844  0.3003   732.7244  0.143876 -326.639630 -326.633555 -326.632611 -326.669381  25.042 -1647.780903 -1659.078575 -1668.562119 -1532.955541
18772    gdb_18773               CC12C3C1N1CC2C31       4.04351    2.391270    2.102260   1.7690   70.40 -0.2119  0.0792  0.2912   728.5601  0.143761 -326.633104 -326.627055 -326.626111 -326.662809  25.063 -1643.685779 -1654.999767 -1664.483310 -1528.831552
18773    gdb_18774             CC12C3C4C(CC14)N23       3.95463    2.446050    2.128350   1.6768   70.55 -0.2226  0.0847  0.3073   725.1164  0.143663 -326.645302 -326.639233 -326.638288 -326.675017  25.136 -1651.340134 -1662.641571 -1672.124487 -1536.492182
18774    gdb_18775               CC12C3C4CC1C4N23       4.05192    2.379500    2.086390   1.8016   70.07 -0.2238  0.0815  0.3053   732.3587  0.143916 -326.648373 -326.642306 -326.641362 -326.678122  25.018 -1653.267214 -1664.569906 -1674.053450 -1538.440597
18775    gdb_18776               CC12C3C4OC1C4N23       4.19961    2.420930    2.118700   0.3206   62.39 -0.2429  0.0606  0.3035   694.6136  0.119801 -362.567109 -362.561280 -362.560336 -362.596749  23.536 -1465.940090 -1475.614396 -1483.911948 -1364.160013
18776    gdb_18777               OC12C3C1C1C3CC21       3.96769    2.408140    2.106080   1.2415   66.77 -0.2341  0.0760  0.3101   705.2581  0.131794 -346.521441 -346.515636 -346.514692 -346.550827  24.767 -1585.887180 -1596.465727 -1605.356275 -1477.570342
18777    gdb_18778               OC12C3C1C1C3OC21       4.11001    2.460440    2.143140   0.8800   58.91 -0.2346  0.0739  0.3085   666.4419  0.107802 -382.442301 -382.436761 -382.435817 -382.471542  23.234 -1399.892885 -1408.859989 -1416.564544 -1304.599996
18778    gdb_18779               OC12C3C1N1C3CC21       4.11799    2.428000    2.132290   2.5256   62.94 -0.2155  0.0680  0.2835   684.6844  0.120373 -362.559969 -362.554292 -362.553348 -362.589296  23.769 -1461.459676 -1471.229363 -1479.526915 -1359.483188
18779    gdb_18780               OC12C3C1N1CC2C31       4.13153    2.437700    2.146600   1.2069   62.76 -0.2124  0.0680  0.2804   680.8541  0.120190 -362.552944 -362.547260 -362.546316 -362.582270  23.845 -1457.051425 -1466.816720 -1475.114272 -1355.074310
18780    gdb_18781                N=C1C2OC3CN1C23       3.98793    2.479610    2.050320   2.9047   62.26 -0.2352 -0.0120  0.2232   683.7112  0.109211 -378.641927 -378.636335 -378.635391 -378.671471  22.385 -1364.284887 -1373.218733 -1380.923288 -1268.821943
18781    gdb_18782                O=C1C2CC3CC1C23       3.76142    2.299550    1.886090   3.1605   67.63 -0.2346 -0.0148  0.2199   746.5749  0.132477 -346.580731 -346.574775 -346.573831 -346.610641  24.152 -1623.092189 -1633.575982 -1642.466529 -1515.104165
18782    gdb_18783                O=C1C2CC3CC1N23       3.84875    2.350010    1.917590   2.6820   63.92 -0.2461 -0.0311  0.2149   723.8719  0.120862 -362.620283 -362.614441 -362.613497 -362.650112  23.278 -1499.307254 -1508.973402 -1517.270954 -1397.645776
18783    gdb_18784                O=C1C2CC3CN1C23       3.76188    2.492240    2.059420   4.0337   63.95 -0.2326 -0.0069  0.2257   698.1425  0.121394 -362.628396 -362.622710 -362.621766 -362.658013  22.889 -1504.398234 -1514.162274 -1522.459826 -1402.603724
18784    gdb_18785                O=C1C2CC3OC1C23       3.94007    2.349240    1.939800   3.4620   60.56 -0.2323 -0.0317  0.2006   704.8496  0.108327 -382.496435 -382.490703 -382.489759 -382.526230  22.651 -1433.862458 -1442.709079 -1450.413635 -1338.917208
18785    gdb_18786                O=C1C2CN3CC1C23       3.96063    2.314420    1.922500   1.6036   63.92 -0.2288 -0.0252  0.2036   720.0683  0.120809 -362.610542 -362.604740 -362.603796 -362.640324  23.235 -1493.194689 -1502.885938 -1511.183489 -1391.503718
18786    gdb_18787                O=C1C2NC3CN1C23       3.88236    2.500470    2.071840   4.6226   60.43 -0.2340 -0.0167  0.2173   679.5496  0.109583 -378.657037 -378.651424 -378.650480 -378.686586  22.492 -1373.766548 -1382.687216 -1390.391772 -1278.306742
18787    gdb_18788                O=C1C2OC3CN1C23       3.94717    2.535960    2.111360   3.7133   57.21 -0.2380 -0.0290  0.2089   659.2009  0.097009 -398.539808 -398.534345 -398.533401 -398.569289  21.483 -1312.475234 -1320.601476 -1327.713035 -1223.710321
18788    gdb_18789                 CC1C2CC3CC1C23       3.28414    2.240490    1.977240   0.1779   77.23 -0.2543  0.0849  0.3391   813.7679  0.179420 -311.833179 -311.826491 -311.825547 -311.863532  27.759 -1917.496194 -1931.075489 -1942.338020 -1783.300257
18789    gdb_18790                 CC1C2CC3CC1N23       3.37644    2.275840    2.006340   1.7666   73.12 -0.2185  0.0769  0.2954   790.8885  0.168058 -327.875544 -327.868954 -327.868010 -327.905878  26.830 -1795.476441 -1808.228052 -1818.897587 -1667.645956
18790    gdb_18791                 CC1C2CC3OC1C23       3.41089    2.330580    2.076810   1.6964   70.12 -0.2345  0.0796  0.3142   763.4246  0.155445 -347.757902 -347.751479 -347.750535 -347.788097  26.167 -1733.925966 -1745.893818 -1755.970357 -1612.745821
18791    gdb_18792                 CC1C2OC3CN1C23       3.48287    2.436530    2.161090   0.4991   66.69 -0.2103  0.0692  0.2794   729.5967  0.143782 -363.788425 -363.782182 -363.781237 -363.818438  25.280 -1604.475252 -1615.666875 -1625.149791 -1489.558274
18792    gdb_18793                 CN1C2CN3CC1C23       3.58773    2.358490    2.075690   1.1558   70.79 -0.1925  0.0730  0.2655   753.3009  0.155902 -343.900969 -343.894558 -343.893614 -343.931105  25.968 -1662.826686 -1674.801441 -1684.877980 -1541.249328
18793    gdb_18794                 OC1C2CC3CC1C23       3.33081    2.311030    2.033890   1.6485   69.64 -0.2530  0.0669  0.3199   762.2891  0.156056 -347.761156 -347.754732 -347.753788 -347.791300  26.488 -1735.967880 -1747.935105 -1758.011644 -1614.755732
18794    gdb_18795                 OC1C2CC3CC1N23       3.39601    2.401870    2.112190   1.7886   66.11 -0.2222  0.0570  0.2791   732.8590  0.144658 -363.801548 -363.795243 -363.794299 -363.831629  25.519 -1612.710053 -1623.862770 -1633.346314 -1497.835745
18795    gdb_18796                 OC1C2CC3OC1C23       3.43129    2.466370    2.197530   2.2292   62.51 -0.2431  0.0639  0.3070   703.5091  0.132552 -383.686797 -383.680907 -383.679963 -383.716507  24.359 -1552.973706 -1563.498287 -1572.388834 -1444.604157
18796    gdb_18797                 OC1C2CN3CC1C23       3.46511    2.377490    2.110680   2.3960   66.38 -0.2027  0.0678  0.2705   730.4483  0.144583 -363.791858 -363.785627 -363.784683 -363.821845  25.426 -1606.629490 -1617.828644 -1627.312187 -1491.696197
18797    gdb_18798                C1C2C=CC3CC2C13       3.14501    2.952900    2.301780   0.2501   75.01 -0.2276  0.0215  0.2491   708.3212  0.157699 -310.638923 -310.633405 -310.632461 -310.667971  24.498 -1795.941426 -1808.477800 -1818.554340 -1674.297551
18798    gdb_18799                C1C2C=CC3CN2C13       3.20597    3.063620    2.373820   1.3574   71.28 -0.2138  0.0089  0.2227   681.0900  0.145966 -326.672971 -326.667559 -326.666614 -326.701950  23.722 -1668.702681 -1680.416391 -1689.899307 -1553.392882
18799    gdb_18800                C1C2C=CC3OC2C13       3.24369    3.049400    2.360280   1.6121   67.33 -0.2334  0.0035  0.2369   668.1943  0.133576 -346.560562 -346.555256 -346.554312 -346.589503  23.092 -1610.435960 -1621.327634 -1630.218181 -1501.839880
18800    gdb_18801                N1C2C=CC3NC2C13       3.24959    3.074280    2.372680   1.5593   68.15 -0.2273  0.0002  0.2275   662.2153  0.135332 -342.727510 -342.722277 -342.721332 -342.756387  22.899 -1554.322223 -1565.259077 -1574.148997 -1445.325792
18801    gdb_18802                N1C2C=CC3OC2C13       3.29880    3.111860    2.397430   1.4918   64.02 -0.2306 -0.0065  0.2241   645.2604  0.122350 -362.604463 -362.599306 -362.598362 -362.633313  22.278 -1489.380061 -1499.476054 -1507.773605 -1387.104252
18802    gdb_18803                O1C2C=CC3OC2C13       3.34720    3.149910    2.420390   0.1865   59.98 -0.2423 -0.0131  0.2293   628.5635  0.109361 -382.481118 -382.476037 -382.475092 -382.509940  21.657 -1424.250902 -1433.506032 -1441.209960 -1328.695087
18803    gdb_18804                 C1C2C3CN2CCN13       3.12783    2.963720    2.413770   0.0571   69.86 -0.1910  0.0928  0.2838   693.5703  0.158328 -343.910642 -343.905108 -343.904164 -343.939763  24.127 -1668.896581 -1681.421661 -1691.498200 -1546.682301
18804    gdb_18805                 C1C2CCC3CC2C13       2.89332    2.806260    2.250570   0.0341   76.70 -0.2594  0.0879  0.3473   754.8353  0.181809 -311.854645 -311.848811 -311.847867 -311.884003  25.812 -1930.966302 -1945.081490 -1956.344021 -1796.145994
18805    gdb_18806                 C1C2CCC3OC2C13       3.00077    2.893650    2.323590   1.5736   69.08 -0.2308  0.0840  0.3148   711.5188  0.157883 -347.780267 -347.774659 -347.773715 -347.809521  24.299 -1747.960205 -1760.439476 -1770.516016 -1626.189574
18806    gdb_18807                 C1C2COC3CC2C13       3.02231    2.926200    2.341350   1.3903   69.84 -0.2362  0.0867  0.3229   707.0989  0.157659 -347.773342 -347.767753 -347.766809 -347.802545  24.329 -1743.614705 -1756.105899 -1766.182439 -1621.812071
18807    gdb_18808                 C1C2COC3CN2C13       3.09396    3.012480    2.409770   0.3077   66.16 -0.2160  0.0862  0.3023   680.5649  0.146015 -363.806829 -363.801369 -363.800425 -363.835946  23.483 -1616.023928 -1627.706890 -1637.190434 -1500.544701
18808    gdb_18809                 C1C2OCC3OC2C13       3.12456    3.023680    2.387740   2.2208   62.40 -0.2271  0.0699  0.2970   667.8612  0.133496 -383.693531 -383.688145 -383.687201 -383.722652  22.862 -1557.199352 -1568.040197 -1576.930745 -1448.460199
18809    gdb_18810                 C1CC2OC3C1OC23       3.08815    3.002100    2.400720   0.1832   61.79 -0.2400  0.0637  0.3037   669.0421  0.133652 -383.703923 -383.698520 -383.697575 -383.733087  22.869 -1563.720425 -1574.550603 -1583.440523 -1455.008256
18810    gdb_18811                N=C1OC2C3CC1C23       4.35790    2.269110    1.886860   3.0649   64.89 -0.2458  0.0247  0.2705   724.4436  0.121872 -362.643645 -362.638025 -362.637081 -362.673179  23.106 -1513.967119 -1523.772575 -1532.070126 -1412.120526
18811    gdb_18812                N=C1OC2C3NC1C23       4.45819    2.307770    1.922070   3.7426   61.36 -0.2297  0.0148  0.2445   701.4730  0.110190 -378.669558 -378.664061 -378.663117 -378.698973  22.542 -1381.623588 -1390.617047 -1398.321603 -1286.079696
18812    gdb_18813                N=C1OC2C3OC1C23       4.53382    2.346840    1.952760   3.5215   57.92 -0.2413  0.0007  0.2420   681.0401  0.097438 -398.551492 -398.546122 -398.545178 -398.580846  21.678 -1319.807049 -1327.991649 -1335.103209 -1230.962442
18813    gdb_18814                O=C1CC2C3C1CN23       4.27464    2.188030    1.827210   1.3615   63.15 -0.2380 -0.0195  0.2185   733.6893  0.121066 -362.638506 -362.632689 -362.631745 -362.668338  23.421 -1510.742350 -1520.424187 -1528.721738 -1409.082755
18814    gdb_18815                O=C1CC2C3CC1C23       4.09099    2.185400    1.804850   3.0525   66.94 -0.2335 -0.0091  0.2244   756.5293  0.132868 -346.603318 -346.597392 -346.596448 -346.633206  24.248 -1637.265735 -1647.768353 -1656.658901 -1529.263906
18815    gdb_18816                O=C1CC2C3CC1N23       4.17167    2.238370    1.826120   2.7463   63.37 -0.2424 -0.0239  0.2185   734.5042  0.121156 -362.645228 -362.639381 -362.638436 -362.675103  23.410 -1514.960466 -1524.623477 -1532.920401 -1413.327853
18816    gdb_18817                O=C1CC2C3CN1C23       4.18940    2.332740    1.883150   3.9537   63.35 -0.2425 -0.0101  0.2324   718.8772  0.121068 -362.639316 -362.633543 -362.632599 -362.669102  23.314 -1511.250632 -1520.960079 -1529.257631 -1409.562172
18817    gdb_18818                O=C1CC2C3OC1C23       4.26794    2.254690    1.875470   3.5596   59.75 -0.2385 -0.0256  0.2129   711.4046  0.108514 -382.514708 -382.509001 -382.508057 -382.544490  22.827 -1445.328930 -1454.191239 -1461.895795 -1350.375523
18818    gdb_18819                O=C1CN2C3CC1C23       4.21764    2.230790    1.854470   2.4581   63.47 -0.2347 -0.0177  0.2169   728.7939  0.121007 -362.639333 -362.633556 -362.632612 -362.669087  23.358 -1511.261300 -1520.968237 -1529.265788 -1409.552759
18819    gdb_18820                O=C1NC2C3CC1C23       4.29422    2.251870    1.857590   3.8513   63.57 -0.2304  0.0276  0.2580   725.6020  0.121960 -362.667120 -362.661353 -362.660409 -362.696725  23.680 -1528.697893 -1538.411105 -1546.708656 -1426.895853
18820    gdb_18821                O=C1NC2C3CN1C23       4.41352    2.391700    1.940420   4.8033   59.80 -0.2308  0.0234  0.2542   688.9990  0.109928 -378.698643 -378.692970 -378.692026 -378.728192  22.892 -1399.874688 -1408.757705 -1416.462261 -1304.414881
18821    gdb_18822                O=C1NC2C3OC1C23       4.47061    2.328590    1.924030   4.3604   56.60 -0.2300  0.0041  0.2341   682.1206  0.097679 -398.576024 -398.570558 -398.569613 -398.605398  22.132 -1335.201100 -1343.325459 -1350.436391 -1246.369043
18822    gdb_18823                O=C1OC2C3CC1C23       4.37724    2.286640    1.901340   4.3867   59.57 -0.2628  0.0080  0.2708   704.5152  0.109737 -382.545167 -382.539703 -382.538759 -382.574615  22.136 -1464.442226 -1473.457020 -1481.161576 -1369.279231
18823    gdb_18824                O=C1OC2C3CN1C23       4.50187    2.423620    1.984110   4.8286   55.87 -0.2600  0.0054  0.2654   669.1361  0.097732 -398.575776 -398.570441 -398.569497 -398.605138  21.273 -1335.045478 -1343.252040 -1350.363600 -1246.205891
18824    gdb_18825                O=C1OC2C3NC1C23       4.47884    2.326360    1.937500   5.1997   56.01 -0.2388 -0.0009  0.2379   681.6807  0.098015 -398.570261 -398.564911 -398.563967 -398.599601  21.594 -1331.584766 -1339.781916 -1346.893475 -1242.731374
18825    gdb_18826                O=C1OC2C3OC1C23       4.55883    2.363200    1.967300   4.6578   52.62 -0.2551 -0.0159  0.2393   661.8263  0.085269 -418.451233 -418.446010 -418.445066 -418.480516  20.718 -1269.164563 -1276.552854 -1283.071417 -1187.012967
18826    gdb_18827              CC1=C2CC3C(C1)C23       3.72075    2.350540    1.756620   0.8020   79.28 -0.1974 -0.0236  0.1738   801.7687  0.154339 -310.574624 -310.567930 -310.566986 -310.605019  27.190 -1755.593224 -1767.391649 -1777.468188 -1634.794604
18827    gdb_18828              CC1=C2CN3C(C1)C23       3.86857    2.354360    1.792890   1.4796   75.68 -0.2002 -0.0321  0.1681   776.5038  0.142533 -326.608448 -326.601802 -326.600858 -326.638840  26.540 -1628.213918 -1639.153282 -1648.636825 -1513.790789
18828    gdb_18829                CC1=CC2C3CC1C23       4.19949    2.070940    1.723670   0.3296   76.16 -0.2088  0.0262  0.2350   821.0745  0.155758 -310.646870 -310.640396 -310.639452 -310.677052  26.666 -1800.928240 -1812.864716 -1822.941255 -1679.995960
18829    gdb_18830                CC1=CC2C3OC1C23       4.35986    2.136990    1.778890   1.3618   69.02 -0.2183  0.0084  0.2267   776.8150  0.131340 -346.561421 -346.555136 -346.554192 -346.591509  25.391 -1610.974990 -1621.252333 -1630.142880 -1503.098663
18830    gdb_18831                NC1=NC2C3OC1C23       4.50804    2.274000    1.886070   1.8368   61.39 -0.2140  0.0122  0.2261   709.2430  0.109539 -378.675315 -378.669508 -378.668564 -378.704838  23.861 -1385.236158 -1394.035089 -1401.739644 -1289.760036
18831    gdb_18832                 CC1CC2C3CC1C23       3.80192    2.060600    1.739900   0.2571   76.83 -0.2482  0.0875  0.3357   846.5298  0.179841 -311.856455 -311.849750 -311.848806 -311.886836  27.917 -1932.102094 -1945.670721 -1956.933252 -1797.923727
18832    gdb_18833                 CC1CC2C3OC1C23       3.93875    2.166590    1.826380   1.6629   69.53 -0.2238  0.0812  0.3050   793.4396  0.155736 -347.774528 -347.768089 -347.767145 -347.804745  26.385 -1744.358931 -1756.316742 -1766.393282 -1623.192591
18833    gdb_18834                 CC1OC2C3CC1C23       3.98140    2.165390    1.841690   1.4690   69.96 -0.2240  0.0894  0.3135   790.7244  0.155734 -347.777651 -347.771231 -347.770287 -347.807802  26.391 -1746.318641 -1758.288376 -1768.364915 -1625.110886
18834    gdb_18835                 CC1OC2C3OC1C23       4.07564    2.299690    1.932900   1.9416   62.81 -0.2173  0.0700  0.2873   738.3873  0.131370 -383.690926 -383.684764 -383.683819 -383.720906  24.906 -1555.564691 -1565.918589 -1574.808509 -1447.364569
18835    gdb_18836                 OC1CC2C3C1CN23       4.03181    2.103140    1.874570   2.1226   66.11 -0.2261  0.0734  0.2996   764.3968  0.144765 -363.818922 -363.812652 -363.811707 -363.848984  25.647 -1623.612394 -1634.787074 -1644.269990 -1508.726164
18836    gdb_18837                 OC1CC2C3CC1C23       3.84875    2.137790    1.789080   1.3733   69.67 -0.2478  0.0757  0.3236   791.6082  0.156398 -347.780774 -347.774314 -347.773369 -347.811010  26.671 -1748.278352 -1760.222986 -1770.298898 -1627.123934
18837    gdb_18838                 OC1CC2C3CC1N23       3.92792    2.186720    1.813020   1.9689   65.84 -0.2317  0.0648  0.2964   768.2656  0.144844 -363.825201 -363.818811 -363.817867 -363.855463  25.799 -1627.552523 -1638.651902 -1648.135446 -1512.791795
18838    gdb_18839                 OC1CC2C3OC1C23       3.94849    2.269140    1.890260   2.4421   62.08 -0.2362  0.0662  0.3025   736.8814  0.132663 -383.700174 -383.694171 -383.693226 -383.730110  24.724 -1561.367894 -1571.821566 -1580.711486 -1453.140162
18839    gdb_18840                 OC1CN2C3CC1C23       3.96189    2.180710    1.841030   0.9799   66.11 -0.2295  0.0679  0.2974   762.8925  0.144614 -363.817755 -363.811430 -363.810486 -363.847894  25.765 -1622.880091 -1634.020258 -1643.503802 -1508.042179
18840    gdb_18841               N=C1C2C3N=CN1C23       4.26966    2.530070    2.091230   1.9897   62.15 -0.2486 -0.0335  0.2152   658.2855  0.097919 -357.591031 -357.585643 -357.584699 -357.620301  21.776 -1320.418871 -1328.592175 -1335.703735 -1231.417387
18841    gdb_18842               O=C1C2C3C1N=CN23       4.22711    2.491830    2.056820   2.7874   57.09 -0.2391 -0.0411  0.1980   650.3467  0.085420 -377.482064 -377.476754 -377.475810 -377.511355  20.984 -1264.312036 -1271.645733 -1278.164297 -1182.061294
18842    gdb_18843               O=C1C2C3C=CC1C23       4.02810    2.378010    1.962500   3.2581   64.91 -0.2192 -0.0143  0.2049   700.6370  0.108901 -345.392266 -345.386685 -345.385741 -345.421724  22.929 -1505.171325 -1514.113329 -1521.817884 -1410.270629
18843    gdb_18844               O=C1C2C3C=CC1N23       4.16967    2.402280    1.978330   2.7532   61.40 -0.2261 -0.0356  0.1905   681.6177  0.097221 -361.432270 -361.426796 -361.425852 -361.461663  22.019 -1381.670024 -1389.789990 -1396.901550 -1293.105914
18844    gdb_18845               O=C1C2C3C=CN1C23       4.08611    2.561630    2.080190   3.8861   60.91 -0.2243 -0.0238  0.2005   661.0239  0.097044 -361.431674 -361.426221 -361.425277 -361.461015  22.082 -1381.296029 -1389.429173 -1396.540732 -1292.699288
18845    gdb_18846               O=C1C2C3N=CN1C23       4.30057    2.543560    2.102540   3.0767   57.02 -0.2531 -0.0449  0.2081   640.5525  0.085636 -377.491070 -377.485775 -377.484831 -377.520343  20.932 -1269.963382 -1277.306492 -1283.825056 -1187.701345
18846    gdb_18847               O=C1C2C=CC3C2N13       4.02865    2.494770    2.072460   4.0198   61.06 -0.2407 -0.0313  0.2094   667.7867  0.097102 -361.435580 -361.430097 -361.429152 -361.464963  22.137 -1383.747079 -1391.861398 -1398.972330 -1295.176693
18847    gdb_18848                N=C1C2OCC3C2N13       3.72256    2.481150    2.072010   2.9960   61.47 -0.2402  0.0022  0.2424   688.7770  0.109499 -378.666844 -378.661129 -378.660185 -378.696558  22.671 -1379.920529 -1388.777191 -1396.481746 -1284.564261
18848    gdb_18849                O=C1C2C3C1CCN23       3.71713    2.341270    1.953200   2.5953   64.05 -0.2305 -0.0107  0.2198   723.7746  0.121130 -362.644207 -362.638328 -362.637384 -362.674124  23.388 -1514.319779 -1523.962710 -1532.260261 -1412.713522
18849    gdb_18850                O=C1C2C3CCC1C23       3.62406    2.277770    1.900360   3.5129   67.48 -0.2318  0.0033  0.2351   752.3158  0.132976 -346.610191 -346.604165 -346.603221 -346.640225  24.306 -1641.578604 -1652.018471 -1660.909019 -1533.668392
18850    gdb_18851                O=C1C2C3CCC1N23       3.74486    2.302800    1.918820   2.9351   64.04 -0.2424 -0.0168  0.2256   731.8546  0.121319 -362.652205 -362.646305 -362.645361 -362.682140  23.398 -1519.338596 -1528.968349 -1537.265901 -1417.743634
18851    gdb_18852                O=C1C2C3CCN1C23       3.61384    2.503110    2.055250   4.0082   63.71 -0.2418  0.0019  0.2437   703.9721  0.121671 -362.654949 -362.649173 -362.648229 -362.684709  23.147 -1521.060481 -1530.768045 -1539.065596 -1419.355705
18852    gdb_18853                O=C1C2C3COC1C23       3.81481    2.341840    1.940010   3.9343   60.54 -0.2287 -0.0087  0.2200   709.3260  0.108866 -382.524400 -382.518619 -382.517675 -382.554256  22.775 -1451.410747 -1460.226621 -1467.931176 -1356.503776
18853    gdb_18854                O=C1C2C3OCC1C23       3.87599    2.312790    1.943980   3.3125   60.57 -0.2429 -0.0044  0.2385   708.1986  0.108716 -382.525499 -382.519752 -382.518808 -382.555307  22.799 -1452.100379 -1460.937588 -1468.642144 -1357.163288
18854    gdb_18855                O=C1C2CCC3C2N13       3.59466    2.409190    2.034530   4.3275   63.34 -0.2382 -0.0017  0.2366   713.9946  0.121324 -362.655598 -362.649715 -362.648770 -362.685482  23.439 -1521.467734 -1531.108155 -1539.405079 -1419.840769
18855    gdb_18856                O=C1C2OCC3C2N13       3.79462    2.465280    2.062230   3.8199   56.51 -0.2432 -0.0167  0.2266   674.0970  0.097039 -398.566660 -398.560994 -398.560049 -398.596416  21.971 -1329.325106 -1337.323963 -1344.434895 -1240.732758
18856    gdb_18857                CC1C2C3C=CC1C23       3.30156    2.453580    2.063500   0.4161   74.71 -0.2170  0.0180  0.2350   762.1955  0.155944 -310.641694 -310.635364 -310.634420 -310.671632  26.527 -1797.680253 -1809.707091 -1819.783630 -1676.594861
18857    gdb_18858                CC1C2C3C=CC1N23       3.42215    2.464140    2.068260   1.7543   70.61 -0.2115  0.0021  0.2136   744.0809  0.144480 -326.685872 -326.679634 -326.678690 -326.715802  25.572 -1676.798174 -1687.993562 -1697.477106 -1562.085137
18858    gdb_18859                CN1C2C3C=CC1C23       3.40217    2.594730    2.175850   0.5397   72.27 -0.2035  0.0099  0.2134   722.1042  0.143879 -326.675628 -326.669405 -326.668461 -326.705449  25.835 -1670.369972 -1681.574773 -1691.058316 -1555.588536
18859    gdb_18860                NC1C2C3C1N=CN23       4.47137    2.226910    1.869710   1.8000   63.41 -0.2272 -0.0097  0.2175   724.4876  0.121893 -358.783904 -358.777983 -358.777039 -358.813554  24.076 -1441.105794 -1450.721742 -1459.019293 -1338.971802
18860    gdb_18861                OC1C2C3C1N=CN23       4.52823    2.255010    1.884960   1.1795   59.59 -0.2416 -0.0124  0.2292   702.1567  0.109110 -378.662638 -378.656840 -378.655896 -378.692218  23.292 -1377.281226 -1386.085805 -1393.790360 -1281.840872
18861    gdb_18862                OC1C2C3C=CC1C23       3.35139    2.556510    2.135130   1.5724   67.18 -0.2268  0.0068  0.2336   709.4734  0.132843 -346.573390 -346.567479 -346.566535 -346.602966  24.961 -1618.485646 -1628.997676 -1637.888224 -1510.288034
18862    gdb_18863                OC1C2C3C=CC1N23       3.49146    2.534620    2.127670   1.6780   63.85 -0.2141  0.0025  0.2166   696.6242  0.120876 -362.611268 -362.605257 -362.604313 -362.641040  24.354 -1493.650260 -1503.210360 -1511.507911 -1391.953014
18863    gdb_18864                CC1C2C3CC=C1C23       3.71965    2.239020    1.843130   0.9018   77.91 -0.2060 -0.0260  0.1800   797.0885  0.154606 -310.570984 -310.564445 -310.563501 -310.601128  27.049 -1753.309092 -1765.204780 -1775.281319 -1632.352967
18864    gdb_18865                CC1N2C3CC=C1C23       3.70418    2.339030    1.933830   0.7592   74.47 -0.2073 -0.0327  0.1746   762.6377  0.142723 -326.607339 -326.600808 -326.599864 -326.637523  26.469 -1627.518010 -1638.529538 -1648.013082 -1512.964360
18865    gdb_18866                OC1C2C3CC=C1C23       3.81110    2.300760    1.895760   1.0661   71.21 -0.2072 -0.0272  0.1801   745.8836  0.130938 -346.499267 -346.492786 -346.491841 -346.529581  25.942 -1571.972796 -1582.127147 -1591.017067 -1464.238286
18866    gdb_18867                OC1C2C3CN=C1N23       4.06645    2.427790    1.936800   2.1845   61.89 -0.2537 -0.0527  0.2011   697.3605  0.108810 -378.617991 -378.612291 -378.611347 -378.647519  23.087 -1349.264832 -1358.130906 -1365.835462 -1253.791847
18867    gdb_18868                OC1C2C3N2CC=C13       3.92131    2.350360    1.960330   1.8734   67.15 -0.2103 -0.0421  0.1681   716.0185  0.118976 -362.529398 -362.522984 -362.522040 -362.559718  25.262 -1442.276098 -1451.583312 -1459.880863 -1340.922727
18868    gdb_18869                 CC1C2C3CCC1C23       3.03838    2.342840    1.990770   0.1992   76.84 -0.2477  0.0881  0.3358   813.9754  0.180008 -311.855906 -311.849169 -311.848225 -311.886289  27.925 -1931.757591 -1945.306138 -1956.568669 -1797.580479
18869    gdb_18870                 CC1C2C3COC1C23       3.19389    2.444080    2.041970   1.5865   69.87 -0.2341  0.0904  0.3245   766.7602  0.155856 -347.777293 -347.770701 -347.769757 -347.807781  26.400 -1746.093993 -1757.955796 -1768.032335 -1625.097708
18870    gdb_18871                 CC1C2C3OCC1C23       3.17969    2.460180    2.095510   1.5581   69.66 -0.2237  0.0915  0.3152   758.8510  0.156009 -347.774720 -347.768329 -347.767385 -347.804817  26.256 -1744.479413 -1756.467344 -1766.543884 -1623.237771
18871    gdb_18872                 CC1C2OCC3C2N13       3.20386    2.533050    2.127400   0.5146   66.28 -0.2283  0.0876  0.3159   736.9149  0.144089 -363.813565 -363.807109 -363.806165 -363.843919  25.596 -1620.250828 -1631.308792 -1640.792335 -1505.547831
18872    gdb_18873                 CN1C2C3OCC1C23       3.28717    2.583080    2.190480   0.8497   66.60 -0.1945  0.0922  0.2867   721.9413  0.144016 -363.804419 -363.798159 -363.797215 -363.834391  25.413 -1614.511631 -1625.692586 -1635.176130 -1499.568925
18873    gdb_18874                 OC1C2C3C1CCN23       4.04615    2.091020    1.763210   2.4460   66.48 -0.2343  0.0723  0.3066   784.6922  0.144514 -363.818305 -363.811939 -363.810995 -363.848448  25.806 -1623.225221 -1634.339660 -1643.823204 -1508.389819
18874    gdb_18875                 OC1C2C3CCC1C23       3.08408    2.426680    2.052420   1.7347   69.31 -0.2494  0.0677  0.3171   762.2454  0.156748 -347.786110 -347.779664 -347.778720 -347.816275  26.600 -1751.626740 -1763.580159 -1773.656699 -1630.427769
18875    gdb_18876                 OC1C2C3CCC1N23       3.15916    2.491200    2.104850   1.7284   66.06 -0.2357  0.0612  0.2969   737.1970  0.145055 -363.830219 -363.823836 -363.822892 -363.860403  25.726 -1630.701363 -1641.805135 -1651.288678 -1515.891689
18876    gdb_18877                 OC1C2C3COC1C23       3.23855    2.601850    2.135690   2.2431   62.25 -0.2495  0.0851  0.3346   708.0080  0.133050 -383.707911 -383.701923 -383.700979 -383.737717  24.568 -1566.222931 -1576.686016 -1585.576564 -1457.913623
18877    gdb_18878                 OC1C2C3OCC1C23       3.27719    2.500790    2.121490   2.8230   62.96 -0.2220  0.0704  0.2924   716.3526  0.132438 -383.701309 -383.695118 -383.694174 -383.731309  25.023 -1562.080117 -1572.415817 -1581.306365 -1453.892545
18878    gdb_18879                 C1C2CC3CC1C2C3       3.19349    2.586950    2.377860   0.1570   76.49 -0.2695  0.0855  0.3551   741.2699  0.182612 -311.887112 -311.881523 -311.880579 -311.916266  25.091 -1951.339637 -1965.608564 -1976.871096 -1816.391316
18879    gdb_18880                 C1C2CC3CC1C2O3       3.29970    2.694830    2.426610   1.3120   68.88 -0.2477  0.0856  0.3332   699.7888  0.158763 -347.814386 -347.809023 -347.808079 -347.843433  23.603 -1769.370185 -1782.003196 -1792.079735 -1647.469659
18880    gdb_18881                 C1C2CC3CC2C1O3       3.32021    2.685570    2.482300   1.5328   69.52 -0.2363  0.0878  0.3241   696.1598  0.158340 -347.809538 -347.804157 -347.803212 -347.838563  23.782 -1766.328021 -1778.949737 -1789.025649 -1644.413690
18881    gdb_18882                 C1C2CC3OC1C2O3       3.45006    2.795170    2.539830   1.7581   61.77 -0.2536  0.0870  0.3406   654.7954  0.134558 -383.740208 -383.735090 -383.734146 -383.769101  22.137 -1586.489589 -1597.498607 -1606.389155 -1477.607365
18882    gdb_18883                 C1C2OC3CC1CC23       3.29392    2.666460    2.465840   1.7831   69.04 -0.2318  0.0880  0.3198   697.4757  0.158557 -347.812412 -347.807066 -347.806122 -347.841427  23.618 -1768.131482 -1780.775161 -1790.851700 -1646.210876
18883    gdb_18884                 C1C2OC3CC1OC23       3.40332    2.780590    2.518410   0.5932   61.69 -0.2429  0.0803  0.3232   656.4545  0.134586 -383.738317 -383.733198 -383.732254 -383.767221  22.136 -1585.302970 -1596.311360 -1605.201907 -1476.427648
18884    gdb_18885                 C1C2OC3CC2C1O3       3.46473    2.797520    2.597070   2.0839   62.18 -0.2482  0.0914  0.3396   650.9048  0.134415 -383.737307 -383.732191 -383.731247 -383.766168  22.230 -1584.669185 -1595.679458 -1604.570006 -1475.766881
18885    gdb_18886                 C1C2OC3CC2N1C3       3.40459    2.787570    2.558390   0.7878   66.10 -0.2082  0.0972  0.3054   667.7615  0.146644 -363.837832 -363.832595 -363.831651 -363.866757  22.899 -1635.478589 -1647.301486 -1656.785030 -1519.878881
18886    gdb_18887                 C1C2OC3CN1CC23       3.46218    2.717460    2.532920   1.5164   65.30 -0.2095  0.0798  0.2892   668.6385  0.147085 -363.840745 -363.835575 -363.834631 -363.869641  22.639 -1637.306523 -1649.171463 -1658.655007 -1521.688617
18887    gdb_18888               CC12CC3C4C1C2N34       4.41471    2.322530    1.967170   1.9108   69.61 -0.2196  0.0762  0.2958   738.9624  0.144149 -326.673242 -326.667185 -326.666241 -326.702895  25.234 -1668.872736 -1680.181703 -1689.665246 -1553.985878
18888    gdb_18889               CC12CC3C4C3C1C24       4.29677    2.285470    1.941930   0.0576   73.44 -0.2155  0.0899  0.3054   761.4002  0.155747 -310.630625 -310.624467 -310.623523 -310.660302  26.203 -1790.734356 -1802.869125 -1812.945665 -1669.485184
18889    gdb_18890               CC12CC3C4C3N1C24       4.40431    2.353160    1.987130   1.6807   69.69 -0.2196  0.0767  0.2964   735.7194  0.144053 -326.675600 -326.669532 -326.668588 -326.705261  25.325 -1670.352402 -1681.654467 -1691.138010 -1555.470564
18890    gdb_18891               CC12CN3C4C3C1C24       4.43984    2.306570    1.980990   1.7055   69.53 -0.2226  0.0745  0.2972   737.7330  0.144114 -326.671383 -326.665328 -326.664384 -326.701036  25.271 -1667.706196 -1679.016419 -1688.499962 -1552.819339
18891    gdb_18892               CC12OC3C4C3C1C24       4.47050    2.397850    2.045660   1.1402   65.77 -0.2297  0.0874  0.3172   711.5714  0.131611 -346.550837 -346.544938 -346.543993 -346.580387  24.667 -1604.333435 -1614.852996 -1623.742916 -1496.119508
18892    gdb_18893               OC12CC3C4C1C2N34       4.48088    2.381030    2.009790   1.1744   62.07 -0.2242  0.0628  0.2870   690.2535  0.120513 -362.591980 -362.586268 -362.585324 -362.621289  24.048 -1481.546866 -1491.294591 -1499.592143 -1379.559084
18893    gdb_18894               OC12CC3C4C3C1C24       4.36059    2.341660    1.983240   1.3554   65.86 -0.2164  0.0724  0.2888   712.5223  0.132118 -346.550598 -346.544775 -346.543831 -346.579945  25.034 -1604.183460 -1614.750712 -1623.641259 -1495.842149
18894    gdb_18895               OC12CN3C4C3C1C24       4.50197    2.364830    2.023420   1.5540   62.08 -0.2295  0.0617  0.2911   689.0903  0.120456 -362.589784 -362.584068 -362.583124 -362.619092  24.108 -1480.168857 -1489.914071 -1498.211623 -1378.180446
18895    gdb_18896               CC12C3C1C1C3C21C       3.03976    2.570860    1.781550   0.3412   75.14 -0.2107  0.0891  0.2999   815.5081  0.152602 -310.568948 -310.561638 -310.560694 -310.599868  28.957 -1752.031483 -1763.443362 -1773.519902 -1631.562306
18896    gdb_18897               CC12C3C1C1C3C21O       3.12943    2.585530    1.811210   1.3518   67.73 -0.2133  0.0719  0.2852   770.6723  0.129140 -346.490227 -346.483309 -346.482364 -346.520762  27.670 -1566.300115 -1576.180244 -1585.070164 -1458.704284
18897    gdb_18898               CC12C3C1N1C3C21C       3.13646    2.594450    1.803340   2.0154   71.04 -0.2046  0.0740  0.2786   793.6355  0.141135 -326.614951 -326.607787 -326.606842 -326.645781  27.971 -1632.294609 -1642.908923 -1652.391839 -1518.146329
18898    gdb_18899             CC12C3C4C(N13)C24O       3.22757    2.614320    1.833760   2.6739   63.72 -0.2050  0.0620  0.2670   748.6464  0.117635 -362.535145 -362.528368 -362.527424 -362.565602  26.679 -1445.882392 -1454.961820 -1463.259372 -1344.614990
18899    gdb_18900               OC12C3C1C1C3C21O       3.23820    2.581090    1.835730   0.1047   60.25 -0.2157  0.0632  0.2789   726.9541  0.105752 -382.411172 -382.404694 -382.403750 -382.441250  26.301 -1380.359158 -1388.737658 -1396.442213 -1285.591493
18900    gdb_18901               CC12C3C4C1CC2N34       3.49119    2.662860    2.192170   1.9649   70.30 -0.2204  0.0845  0.3049   716.1381  0.143697 -326.644007 -326.637952 -326.637007 -326.673680  25.149 -1650.527510 -1661.837732 -1671.320648 -1535.653202
18901    gdb_18902               CC12C3C4C3C1CC24       3.37185    2.649780    2.171830   0.2207   74.22 -0.2320  0.0982  0.3302   736.2595  0.155353 -310.601921 -310.595764 -310.594819 -310.631633  26.042 -1772.722338 -1784.857734 -1794.933646 -1651.495129
18902    gdb_18903               CC12C3C4C3C1OC24       3.50544    2.700660    2.190040   1.8034   66.37 -0.2417  0.0842  0.3259   700.4308  0.131374 -346.524019 -346.518101 -346.517156 -346.553625  24.530 -1587.504899 -1598.012537 -1606.902457 -1479.326112
18903    gdb_18904               CC12C3C4C3N1CC24       3.51735    2.716370    2.255780   1.5017   70.28 -0.2148  0.0874  0.3022   705.8737  0.143650 -326.637319 -326.631285 -326.630341 -326.666941  25.227 -1646.330730 -1657.654130 -1667.137673 -1531.424419
18904    gdb_18905               CC12C3CC1C1C3N21       3.38287    2.739040    2.226850   1.7552   69.99 -0.2250  0.0865  0.3116   712.2435  0.143866 -326.650233 -326.644180 -326.643235 -326.679917  25.089 -1654.434381 -1665.745858 -1675.228774 -1539.566976
18905    gdb_18906               CC12C3OC1C1C3N21       3.51071    2.789910    2.240650   0.4590   62.38 -0.2440  0.0638  0.3078   677.3155  0.119770 -362.569546 -362.563734 -362.562790 -362.599119  23.592 -1467.469330 -1477.154303 -1485.451855 -1365.647209
18906    gdb_18907               OC12C3C4C1CC2N34       3.51015    2.753490    2.238970   2.2949   62.90 -0.2135  0.0597  0.2732   670.3617  0.119911 -362.566331 -362.560501 -362.559557 -362.595831  24.085 -1465.451888 -1475.125567 -1483.423118 -1363.583960
18907    gdb_18908               OC12C3C4C3C1CC24       3.39202    2.737930    2.216520   1.1190   66.65 -0.2195  0.0681  0.2876   690.5995  0.131625 -346.524952 -346.519041 -346.518097 -346.554455  24.972 -1588.090365 -1598.602395 -1607.492943 -1479.846945
18908    gdb_18909               OC12C3C4C3C1OC24       3.52427    2.792630    2.235140   0.4941   58.88 -0.2348  0.0656  0.3004   654.6406  0.107817 -382.447202 -382.441638 -382.440693 -382.476461  23.294 -1402.968307 -1411.920350 -1419.624278 -1307.686713
18909    gdb_18910               CC12C3C4CC1N2C34       4.06098    2.353120    2.066610   1.7467   70.03 -0.2185  0.0847  0.3033   737.2183  0.144058 -326.677823 -326.671707 -326.670763 -326.707573  25.337 -1671.747354 -1683.019299 -1692.502842 -1556.921365
18910    gdb_18911               CC12C3C4CN1C2C34       3.95585    2.366510    2.112060   1.4774   70.17 -0.2199  0.0819  0.3018   733.5712  0.144009 -326.675889 -326.669783 -326.668839 -326.705637  25.349 -1670.533752 -1681.811971 -1691.295515 -1555.706508
18911    gdb_18912             CC12C3CC4C(C13)N24       3.89613    2.378060    2.125570   1.6429   70.21 -0.2192  0.0833  0.3025   732.9300  0.144128 -326.677797 -326.671679 -326.670735 -326.707568  25.283 -1671.731039 -1683.001728 -1692.485272 -1556.918227
18912    gdb_18913             CC12C3CC4C(C14)C23       3.87376    2.293330    2.037410   0.1422   73.91 -0.2124  0.0968  0.3092   762.9599  0.155766 -310.632434 -310.626216 -310.625272 -310.662237  26.190 -1791.869520 -1803.966638 -1814.043178 -1670.699414
18913    gdb_18914               CC12C3CC4C1N4C23       4.00915    2.321360    2.049190   1.8908   70.04 -0.2183  0.0819  0.3002   742.7656  0.144168 -326.675056 -326.668942 -326.667998 -326.704836  25.232 -1670.011037 -1681.284236 -1690.767780 -1555.203873
18914    gdb_18915             CC12C3CN4C(C13)C24       4.03351    2.303890    2.079050   1.7095   70.05 -0.2193  0.0809  0.3002   739.0891  0.144101 -326.673080 -326.666971 -326.666027 -326.702850  25.255 -1668.771079 -1680.047416 -1689.530959 -1553.957640
18915    gdb_18916             CC12C3OC4C(C14)C23       4.04786    2.343980    2.102130   1.4050   65.92 -0.2258  0.0924  0.3182   719.5694  0.131719 -346.548709 -346.542761 -346.541817 -346.578378  24.606 -1602.998096 -1613.486909 -1622.377456 -1494.858842
18916    gdb_18917             OC12C3CC4C(C14)C23       3.94084    2.343480    2.074230   1.3333   66.29 -0.2187  0.0798  0.2985   714.9387  0.132111 -346.552470 -346.546590 -346.545645 -346.581928  25.036 -1605.358157 -1615.889641 -1624.779561 -1497.086499
18917    gdb_18918               OC12C3CC4C1N4C23       4.07675    2.375510    2.088900   2.8097   62.50 -0.2217  0.0723  0.2941   694.4046  0.120519 -362.594252 -362.588499 -362.587555 -362.623652  24.045 -1482.972567 -1492.694564 -1500.992115 -1381.041887
18918    gdb_18919             OC12C3CN4C(C13)C24       4.10568    2.355200    2.117640   1.4287   62.45 -0.2240  0.0714  0.2954   691.0680  0.120442 -362.591865 -362.586108 -362.585163 -362.621263  24.097 -1481.474703 -1491.194190 -1499.491114 -1379.542768
18919    gdb_18920             OC12C3OC4C(C14)C23       4.11848    2.397360    2.141570   0.6382   58.35 -0.2231  0.0722  0.2954   671.6780  0.108005 -382.467801 -382.462199 -382.461255 -382.497103  23.472 -1415.894365 -1424.822563 -1432.527118 -1320.639754
18920    gdb_18921                O=C1C2CC3C2CC13       3.44370    2.621150    2.023210   3.1384   67.61 -0.2301 -0.0032  0.2269   716.5583  0.133233 -346.586766 -346.581112 -346.580167 -346.616282  23.549 -1626.879206 -1637.552506 -1646.442426 -1518.643944
18921    gdb_18922                O=C1C2CC3C2OC13       3.54949    2.675750    2.059760   3.4142   59.84 -0.2296 -0.0202  0.2094   679.2649  0.109020 -382.500609 -382.495159 -382.494214 -382.530018  22.206 -1436.481680 -1445.505260 -1453.209188 -1341.294212
18922    gdb_18923                O=C1C2CN3C2CC13       3.59131    2.642520    2.064360   2.1479   63.86 -0.2226 -0.0157  0.2070   692.2397  0.121524 -362.618679 -362.613141 -362.612197 -362.648111  22.740 -1498.300729 -1508.157641 -1516.455192 -1396.390130
18923    gdb_18924                O=C1C2NC3C2NC13       3.57207    2.684910    2.067730   3.1577   60.26 -0.2172 -0.0202  0.1970   674.5906  0.110434 -378.656130 -378.650724 -378.649780 -378.685481  22.151 -1373.197397 -1382.247960 -1389.952515 -1277.613344
18924    gdb_18925                O=C1C2NC3C2OC13       3.61558    2.709520    2.081380   3.8331   56.26 -0.2266 -0.0279  0.1986   659.1620  0.097328 -398.530597 -398.525250 -398.524306 -398.559915  21.663 -1306.695249 -1314.894281 -1322.005841 -1217.828052
18925    gdb_18926                O=C1C2OC3C2OC13       3.66751    2.728510    2.097110   2.6990   52.56 -0.2336 -0.0401  0.1935   642.6294  0.084615 -418.411934 -418.406694 -418.405750 -418.441226  20.863 -1244.504087 -1251.881710 -1258.400274 -1162.358139
18926    gdb_18927                 CC1C2CC3C2CC13       3.42194    2.359240    1.891060   0.0312   77.76 -0.2677  0.0979  0.3656   809.6070  0.180314 -311.839262 -311.832888 -311.831944 -311.869277  27.099 -1921.313331 -1935.089664 -1946.352195 -1786.905296
18927    gdb_18928                 CC1C2CC3C2OC13       3.50651    2.409570    1.923470   1.6249   69.82 -0.2354  0.0793  0.3147   770.0550  0.156150 -347.760952 -347.754752 -347.753808 -347.790921  25.785 -1735.839869 -1747.947655 -1758.024194 -1614.517906
18928    gdb_18929                 CC1C2NC3C2OC13       3.61298    2.442890    1.949780   1.2001   66.42 -0.2278  0.0692  0.2970   746.6072  0.144624 -363.798613 -363.792539 -363.791594 -363.828467  25.115 -1610.868314 -1622.165986 -1631.648902 -1495.851562
18929    gdb_18930                 CC1C2OC3C2OC13       3.69160    2.469930    1.974160   0.3421   62.47 -0.2414  0.0630  0.3045   726.9020  0.131824 -383.683838 -383.677863 -383.676919 -383.713641  24.394 -1551.116907 -1561.588149 -1570.478697 -1442.805716
18930    gdb_18931                 OC1C2CC3C2CC13       3.50939    2.438870    1.959000   1.2971   70.51 -0.2556  0.0783  0.3339   754.9497  0.156847 -347.766197 -347.760127 -347.759183 -347.795889  25.830 -1739.131153 -1751.320516 -1761.397055 -1617.635371
18931    gdb_18932                 OC1C2CC3C2OC13       3.60869    2.489990    1.990060   0.7877   62.56 -0.2358  0.0635  0.2993   715.9691  0.132813 -383.686290 -383.680438 -383.679494 -383.715876  24.428 -1552.655559 -1563.203985 -1572.094533 -1444.208198
18932    gdb_18933                 OC1C2CN3C2CC13       3.67285    2.451190    1.993910   1.9346   66.71 -0.2236  0.0738  0.2974   731.2718  0.145192 -363.800255 -363.794284 -363.793340 -363.829893  25.045 -1611.898684 -1623.260989 -1632.744533 -1496.746389
18933    gdb_18934                 OC1C2NC3C2NC13       3.69664    2.501960    2.010370   2.2977   62.66 -0.2181  0.0629  0.2810   707.1950  0.134799 -379.849473 -379.843962 -379.843017 -379.878763  23.651 -1494.179250 -1504.941030 -1513.830950 -1385.185957
18934    gdb_18935                 OC1C2NC3C2OC13       3.72929    2.530330    2.027030   2.8702   58.73 -0.2305  0.0537  0.2842   690.0717  0.121834 -399.727464 -399.722015 -399.721071 -399.756740  23.092 -1429.888443 -1439.800575 -1448.098127 -1327.623929
18935    gdb_18936                 OC1C2OC3C2OC13       3.79883    2.554870    2.046370   1.4654   54.89 -0.2390  0.0430  0.2820   672.5965  0.108934 -419.609711 -419.604305 -419.603361 -419.638986  22.526 -1368.268314 -1377.318877 -1385.023432 -1272.740737
18936    gdb_18937                 C1C2CC3CC2CC13       3.00014    3.000120    2.365720   0.0000   76.22 -0.2775  0.0974  0.3749   725.6712  0.183570 -311.870807 -311.865537 -311.864593 -311.899707  24.332 -1941.108103 -1955.577205 -1966.839737 -1806.000395
18937    gdb_18938                 C1C2CC3OC2CC13       3.12309    3.101290    2.427360   1.4645   69.05 -0.2405  0.0972  0.3377   684.1743  0.159322 -347.799710 -347.794620 -347.793676 -347.828508  23.043 -1760.160862 -1772.965184 -1783.041723 -1638.104087
18938    gdb_18939                 C1C2CC3OC2OC13       3.24684    3.212240    2.483180   2.1922   61.62 -0.2545  0.0935  0.3480   644.3930  0.135116 -383.729310 -383.724420 -383.723476 -383.758011  21.633 -1579.650996 -1590.803086 -1599.693633 -1470.648290
18939    gdb_18940                 C1C2OC3CC2OC13       3.25424    3.208660    2.492050   0.0000   62.05 -0.2358  0.0993  0.3351   643.1073  0.134902 -383.726907 -383.721994 -383.721050 -383.755611  21.756 -1578.143092 -1589.280749 -1598.171297 -1469.142269
18940    gdb_18941                C#CC1C2C3CC2C13       6.50423    1.504370    1.439990   0.7361   75.26 -0.2523  0.0486  0.3009   890.9711  0.130744 -309.355596 -309.349165 -309.348221 -309.385952  25.923 -1618.493803 -1628.680157 -1637.570704 -1511.041672
18941    gdb_18942                C#CC1C2C3CC2N13       6.68650    1.551860    1.488150   1.8150   72.01 -0.2342  0.0292  0.2635   857.4276  0.118829 -325.386190 -325.379844 -325.378900 -325.416464  25.248 -1489.087642 -1498.438154 -1506.735705 -1387.961429
18942    gdb_18943                C#CC1C2C3CN2C13       6.78172    1.522960    1.459370   1.4291   71.43 -0.2388  0.0407  0.2796   866.3181  0.119005 -325.385638 -325.379310 -325.378365 -325.415936  25.139 -1488.741257 -1498.103064 -1506.399988 -1387.630104
18943    gdb_18944                C#CC1C2C3OC2C13       6.76972    1.505720    1.448650   1.3552   66.93 -0.2371  0.0411  0.2783   851.8965  0.106302 -345.266535 -345.260286 -345.259342 -345.296818  24.740 -1426.273991 -1434.796818 -1442.501374 -1331.890990
18944    gdb_18945                N#CC1C2C3CC2C13       6.52731    1.517810    1.454070   4.2069   69.73 -0.3038  0.0278  0.3316   862.8777  0.120594 -325.464163 -325.458109 -325.457165 -325.494337  23.775 -1538.016401 -1547.550146 -1555.847697 -1436.827438
18945    gdb_18946                N#CC1C2C3CC2N13       6.70667    1.566290    1.502930   4.5553   66.44 -0.2577  0.0068  0.2645   830.0353  0.108564 -341.492528 -341.486544 -341.485600 -341.522623  23.171 -1407.211523 -1415.900012 -1423.604568 -1312.350360
18946    gdb_18947                N#CC1C2C3CN2C13       6.80333    1.537460    1.474240   3.0353   66.03 -0.2560  0.0191  0.2751   838.2485  0.108780 -341.492660 -341.486696 -341.485751 -341.522781  23.034 -1407.294354 -1415.995394 -1423.699322 -1312.449506
18947    gdb_18948                N#CC1C2C3OC2C13       6.81525    1.515440    1.460540   3.0874   61.70 -0.2567  0.0196  0.2763   825.2220  0.096070 -361.373817 -361.367942 -361.366998 -361.403910  22.616 -1344.990240 -1352.858576 -1359.970135 -1256.865386
18948    gdb_18949                O=CC1C2C3CC2C13       7.05539    1.352400    1.320090   3.1445   70.04 -0.2419 -0.0224  0.2195   937.4309  0.130879 -346.532176 -346.525768 -346.524824 -346.562958  24.760 -1592.623490 -1602.823648 -1611.714196 -1485.182654
18949    gdb_18950                O=CC1C2C3CC2N13       5.76254    1.678620    1.569590   2.2243   65.83 -0.2456 -0.0355  0.2101   819.6491  0.118824 -362.561835 -362.555470 -362.554526 -362.592646  24.065 -1462.630608 -1471.968569 -1480.266121 -1361.585343
18950    gdb_18951                O=CC1C2C3CN2C13       5.73846    1.687480    1.554900   1.1273   65.71 -0.2396 -0.0333  0.2063   819.7369  0.118978 -362.561535 -362.555208 -362.554263 -362.592259  23.937 -1462.442355 -1471.804162 -1480.101086 -1361.342497
18951    gdb_18952                O=CC1C2C3OC2C13       7.39745    1.350160    1.325490   1.2420   62.24 -0.2505 -0.0314  0.2190   897.2486  0.106361 -382.443610 -382.437390 -382.436446 -382.474266  23.604 -1400.714295 -1409.254692 -1416.959248 -1306.309331
18952    gdb_18953                O=CN1C2C3CC2C13       6.63550    1.509050    1.464920   4.0451   67.33 -0.2330  0.0194  0.2524   864.3281  0.119530 -362.585554 -362.579369 -362.578425 -362.616015  23.859 -1477.514494 -1486.965407 -1495.262958 -1376.249601
18953    gdb_18954                O=CN1C2C3NC2C13       6.82159    1.509440    1.464370   2.6667   63.32 -0.2393  0.0135  0.2528   843.4232  0.107927 -378.617254 -378.611177 -378.610233 -378.647665  23.211 -1348.802358 -1357.431861 -1365.136417 -1253.883464
18954    gdb_18955                O=CN1C2C3OC2C13       6.93377    1.512750    1.463970   2.5306   59.15 -0.2460  0.0078  0.2539   826.0529  0.094727 -398.493182 -398.487158 -398.486214 -398.523575  22.783 -1283.216999 -1290.991208 -1298.102768 -1195.024375
18955    gdb_18956                 CCC1C2C3CC2C13       5.88301    1.321930    1.311010   0.0976   79.39 -0.2811  0.0917  0.3728  1040.5366  0.178011 -311.797130 -311.789920 -311.788976 -311.828573  28.530 -1894.875122 -1908.126857 -1919.389389 -1761.363170
18956    gdb_18957                 CCC1C2C3CC2N13       5.83461    1.404640    1.376350   1.5612   75.91 -0.2261  0.0881  0.3142   989.2526  0.166234 -327.830917 -327.823802 -327.822858 -327.862253  27.861 -1767.472597 -1779.894766 -1790.564301 -1640.270875
18957    gdb_18958                 CCC1C2C3CN2C13       6.05354    1.341300    1.331220   1.7513   75.70 -0.2282  0.0775  0.3057  1013.4816  0.166272 -327.828334 -327.821212 -327.820268 -327.859745  27.787 -1765.851742 -1778.269517 -1788.939053 -1638.697083
18958    gdb_18959                 CCC1C2C3OC2C13       6.12773    1.324530    1.307110   2.0316   71.03 -0.2294  0.0756  0.3050  1000.7539  0.153576 -347.709010 -347.701970 -347.701026 -347.740393  27.387 -1703.245796 -1714.826475 -1724.903014 -1582.811131
18959    gdb_18960                 CCN1C2C3CC2C13       6.13234    1.388390    1.382690   1.0307   76.22 -0.2097  0.0869  0.2966   988.4857  0.165929 -327.826459 -327.819385 -327.818441 -327.857696  27.936 -1764.675162 -1777.123058 -1787.792594 -1637.411317
18960    gdb_18961                 CCN1C2C3NC2C13       6.29054    1.390310    1.380680   1.3918   72.16 -0.2142  0.0688  0.2831   966.7197  0.154414 -343.858819 -343.851859 -343.850915 -343.890003  27.256 -1636.377182 -1648.007434 -1658.083973 -1515.457453
18961    gdb_18962                 CCN1C2C3OC2C13       6.39212    1.392270    1.378700   1.5229   67.97 -0.2235  0.0620  0.2855   949.0938  0.141268 -363.735719 -363.728810 -363.727866 -363.766881  26.824 -1571.401763 -1582.175465 -1591.659008 -1457.205792
18962    gdb_18963                 COC1C2C3CC2C13       6.26831    1.407510    1.401060   1.0200   72.68 -0.2448  0.0941  0.3389   958.8908  0.154164 -347.714489 -347.707508 -347.706564 -347.745809  26.835 -1706.683918 -1718.301620 -1728.378159 -1586.209720
18963    gdb_18964                 COC1C2C3CN2C13       6.48129    1.423070    1.419330   1.4047   69.02 -0.2334  0.0713  0.3047   934.7266  0.142430 -363.743162 -363.736274 -363.735330 -363.774422  26.104 -1576.072312 -1586.859192 -1596.342735 -1461.937838
18964    gdb_18965                 COC1C2C3OC2C13       6.56177    1.407900    1.397920   2.2963   64.41 -0.2314  0.0789  0.3102   920.1917  0.129804 -383.625297 -383.618523 -383.617579 -383.656461  25.657 -1514.381902 -1524.351765 -1533.242313 -1406.924751
18965    gdb_18966                 OCC1C2C3CC2C13       6.06544    1.337970    1.327400   1.3111   72.32 -0.2612  0.0766  0.3378   981.0540  0.154571 -347.716972 -347.709981 -347.709037 -347.748285  27.246 -1708.242023 -1719.853449 -1729.929989 -1587.763432
18966    gdb_18967                 OCC1C2C3CC2N13       5.87140    1.455300    1.414410   2.7092   68.41 -0.2393  0.0751  0.3144   918.5586  0.143325 -363.752432 -363.745757 -363.744812 -363.783367  26.193 -1581.889321 -1592.809860 -1602.292776 -1467.550906
18967    gdb_18968                 OCC1C2C3CN2C13       6.20762    1.366260    1.354320   2.8220   68.65 -0.2294  0.0694  0.2988   951.0287  0.142896 -363.747669 -363.740786 -363.739842 -363.778899  26.463 -1578.900495 -1589.690513 -1599.174056 -1464.747196
18968    gdb_18969                 OCC1C2C3OC2C13       6.31338    1.343930    1.325950   2.5312   64.07 -0.2312  0.0689  0.3001   939.9659  0.130197 -383.628872 -383.622076 -383.621132 -383.660053  26.061 -1516.625247 -1526.581305 -1535.471852 -1409.178764
18969    gdb_18970                C1C2C3CC=CC2C13       4.33752    2.241870    1.805340   0.2318   76.40 -0.2290  0.0198  0.2488   779.2906  0.157502 -310.634851 -310.629120 -310.628176 -310.664237  24.692 -1793.386209 -1805.788924 -1815.865464 -1671.954432
18970    gdb_18971                C1C2C3OC=NC2C13       4.69347    2.403870    1.958580   1.8857   63.79 -0.2491  0.0126  0.2618   694.8342  0.122673 -362.627565 -362.622328 -362.621384 -362.656603  21.891 -1503.876774 -1513.922566 -1522.220117 -1401.718937
18971    gdb_18972                C1C=CC2C3OC2C13       4.46154    2.248870    1.797460   2.0569   68.44 -0.2324  0.0075  0.2399   746.2756  0.132936 -346.546134 -346.540524 -346.539580 -346.575490  23.652 -1601.382260 -1612.083171 -1620.973719 -1493.046596
18972    gdb_18973                N1C2C3OC=NC2C13       4.77117    2.409690    1.953330   2.1816   60.28 -0.2468  0.0052  0.2520   677.2938  0.111161 -378.659553 -378.654419 -378.653474 -378.688557  21.167 -1375.345361 -1384.566606 -1392.270534 -1279.543562
18973    gdb_18974                O1C2C3OC=NC2C13       4.83022    2.414070    1.949610   1.1942   56.16 -0.2421 -0.0021  0.2400   662.7463  0.098013 -398.534746 -398.529635 -398.528690 -398.563760  20.797 -1309.298784 -1317.645908 -1324.756840 -1220.240824
18974    gdb_18975                 C1C2C3CCCC2C13       3.99497    2.132470    1.742070   0.2265   78.17 -0.2795  0.0906  0.3701   831.6364  0.181448 -311.840567 -311.834465 -311.833521 -311.870360  26.115 -1922.132231 -1936.079246 -1947.341777 -1787.584888
18975    gdb_18976                 C1C2C3CCOC2C13       4.17553    2.228310    1.823480   1.3300   70.91 -0.2368  0.0957  0.3325   777.1143  0.157477 -347.761861 -347.756027 -347.755083 -347.791441  24.640 -1736.410274 -1748.747729 -1758.824268 -1614.844211
18976    gdb_18977                 C1C2C3COCC2C13       4.28523    2.161240    1.792770   1.2545   71.30 -0.2431  0.0978  0.3409   783.0467  0.157336 -347.757669 -347.751774 -347.750829 -347.787380  24.519 -1733.779757 -1746.078933 -1756.154845 -1612.295897
18977    gdb_18978                 C1C2C3COCC2N13       4.37860    2.213740    1.826970   2.3585   67.95 -0.2294  0.0831  0.3125   759.1848  0.145409 -363.782397 -363.776451 -363.775507 -363.812360  23.895 -1600.692628 -1612.070621 -1621.554165 -1485.744274
18978    gdb_18979                 C1C2C3OCCN2C13       4.27375    2.306390    1.873750   0.3428   67.76 -0.2130  0.0916  0.3046   747.8758  0.145201 -363.787662 -363.781890 -363.780946 -363.817182  24.162 -1603.996463 -1615.483642 -1624.967186 -1488.770123
18979    gdb_18980                 C1C2C3OCOC2C13       4.39802    2.325860    1.916770   1.5018   63.25 -0.2484  0.1025  0.3508   722.6149  0.133694 -383.687635 -383.682124 -383.681180 -383.716944  23.021 -1553.499558 -1564.261965 -1573.152513 -1444.878378
18980    gdb_18981                 C1CC2C3OC2C3C1       4.09713    2.137700    1.733930   2.2176   70.27 -0.2286  0.0721  0.3007   798.3166  0.156909 -347.752117 -347.746121 -347.745177 -347.781900  25.098 -1730.295827 -1742.531625 -1752.608164 -1608.857147
18981    gdb_18982                 C1CC2C3OC2C3O1       4.27840    2.237440    1.815710   2.1442   63.18 -0.2355  0.0687  0.3042   744.0254  0.132896 -383.671733 -383.666010 -383.665066 -383.701303  23.579 -1543.520910 -1554.150285 -1563.040833 -1435.063510
18982    gdb_18983                 C1OC2C3NC2C3O1       4.46032    2.334170    1.913310   1.2814   59.71 -0.2444  0.0753  0.3197   704.4649  0.122161 -399.719784 -399.714365 -399.713421 -399.749070  22.315 -1425.069174 -1435.000131 -1443.297683 -1322.810935
18983    gdb_18984                 C1OC2C3OC2C3O1       4.50429    2.340040    1.910690   0.9945   55.73 -0.2460  0.0606  0.3067   689.5261  0.109028 -419.595377 -419.589981 -419.589037 -419.624672  21.938 -1359.273600 -1368.330438 -1376.034993 -1263.758573
18984    gdb_18985                 C1OCC2C3OC2C13       4.40740    2.164810    1.783740   1.0965   63.49 -0.2373  0.0724  0.3097   749.9091  0.132812 -383.667676 -383.661902 -383.660958 -383.697353  23.495 -1540.975106 -1551.572478 -1560.463026 -1432.584849
18985    gdb_18986                 C1CC2C1C1CCC21       3.58358    2.057310    1.945670   0.1249   76.65 -0.2446  0.0765  0.3211   821.2817  0.179837 -311.819102 -311.812577 -311.811633 -311.849797  27.119 -1908.662750 -1922.344329 -1933.606860 -1774.681421
18986    gdb_18987                 C1CC2C1C1COC21       3.70169    2.157580    2.039820   1.6764   69.55 -0.2399  0.0665  0.3064   767.5698  0.156185 -347.744230 -347.737987 -347.737043 -347.774709  25.304 -1725.346663 -1737.427466 -1747.504006 -1604.344730
18987    gdb_18988                 C1CN2C1C1OCC21       3.83367    2.228430    2.096870   0.3490   66.37 -0.2107  0.0546  0.2654   737.7456  0.144606 -363.779641 -363.773568 -363.772624 -363.809936  24.343 -1598.963213 -1610.261513 -1619.745056 -1484.223192
18988    gdb_18989                 C1OC2C1C1COC21       3.89531    2.208360    2.087810   3.1540   62.65 -0.2364  0.0451  0.2814   725.1354  0.132203 -383.661123 -383.655083 -383.654139 -383.691825  23.552 -1536.863040 -1547.293494 -1556.184042 -1429.115979
18989    gdb_18990                 C1OC2C1C1OCC21       3.84111    2.266050    2.156220   1.9906   62.51 -0.2438  0.0597  0.3034   712.8647  0.132629 -383.668099 -383.662253 -383.661309 -383.697955  23.458 -1541.240543 -1551.792734 -1560.683281 -1432.962610
18990    gdb_18991               C1CC2C3CC(C3)C12       4.00311    2.118840    1.955040   0.1172   77.17 -0.2735  0.0896  0.3631   798.3550  0.181437 -311.846278 -311.840344 -311.839400 -311.875861  25.961 -1925.715934 -1939.768371 -1951.030903 -1791.036815
18991    gdb_18992               C1CC2C3CC(O3)C12       4.20430    2.193620    2.021440   1.6418   69.94 -0.2435  0.0884  0.3319   753.4161  0.157034 -347.770318 -347.764460 -347.763516 -347.799973  24.740 -1741.717118 -1754.039512 -1764.116052 -1620.198118
18992    gdb_18993               C1OC2C3CC(C3)C12       4.17688    2.188530    2.031830   1.7917   69.88 -0.2431  0.0872  0.3303   748.6607  0.157760 -347.770054 -347.764404 -347.763460 -347.799459  24.188 -1741.551456 -1754.004372 -1764.080911 -1619.875578
18993    gdb_18994               C1OC2C3CC(O3)C12       4.39767    2.248360    2.085780   2.7874   62.69 -0.2404  0.0794  0.3199   707.9629  0.133328 -383.689490 -383.683971 -383.683027 -383.718858  22.924 -1554.663588 -1565.420974 -1574.311522 -1446.079430
18994    gdb_18995               C1OC2C3CN(C3)C12       4.29640    2.272150    2.090770   1.2155   66.18 -0.2308  0.0779  0.3087   717.8026  0.146140 -363.796134 -363.790651 -363.789707 -363.825393  23.332 -1609.312719 -1620.981249 -1630.464792 -1493.922599
18995    gdb_18996                N=C1OC2C3CC2C13       5.45218    1.960210    1.739060   2.9511   66.31 -0.2551  0.0201  0.2752   759.6933  0.121889 -362.630724 -362.625230 -362.624286 -362.660129  22.705 -1505.859075 -1515.743597 -1524.041148 -1403.931533
18996    gdb_18997                N=C1OC2C3NC2C13       5.58877    1.957880    1.731780   1.4528   62.44 -0.2472  0.0095  0.2567   741.7266  0.110277 -378.660274 -378.654869 -378.653925 -378.689645  22.093 -1375.797795 -1384.848985 -1392.553540 -1280.226292
18997    gdb_18998                N=C1OC2C3OC2C13       5.67060    1.961140    1.728800   1.4016   58.52 -0.2540  0.0039  0.2579   726.3251  0.097021 -398.535571 -398.530205 -398.529261 -398.564932  21.716 -1309.816478 -1318.003588 -1325.115148 -1220.976264
18998    gdb_18999                O=C1CC2C3CC2C13       4.94361    1.933300    1.675010   3.0934   68.71 -0.2329 -0.0104  0.2226   788.1766  0.132956 -346.587312 -346.581557 -346.580612 -346.617035  23.664 -1627.221826 -1637.831748 -1646.721668 -1519.116458
18999    gdb_19000                O=C1CC2C3CN2C13       5.05286    1.980990    1.717290   3.2788   65.24 -0.2428 -0.0250  0.2178   761.6247  0.121028 -362.611793 -362.606109 -362.605164 -362.641469  23.037 -1493.979702 -1503.744997 -1512.041921 -1392.222215
19000    gdb_19001                O=C1CC2C3OC2C13       5.13743    1.929480    1.662980   1.9051   60.67 -0.2353 -0.0245  0.2108   755.3709  0.108167 -382.494275 -382.488625 -382.487681 -382.523982  22.739 -1432.507038 -1441.405116 -1449.109671 -1337.506568
19001    gdb_19002                O=C1CN2C3CC2C13       5.15866    1.968370    1.709730   2.3026   65.06 -0.2240 -0.0185  0.2056   761.5524  0.120908 -362.615769 -362.610090 -362.609146 -362.645414  23.093 -1496.474678 -1506.243111 -1514.540662 -1394.697738
19002    gdb_19003                O=C1NC2C3CC2C13       5.33636    1.935280    1.709140   3.7086   64.83 -0.2387  0.0135  0.2521   763.0290  0.121814 -362.647948 -362.642313 -362.641369 -362.677427  23.262 -1516.667290 -1526.463333 -1534.760885 -1414.786184
19003    gdb_19004                O=C1NC2C3NC2C13       5.47716    1.929860    1.700480   2.1800   60.92 -0.2314  0.0046  0.2360   745.3909  0.110226 -378.678758 -378.673195 -378.672251 -378.708221  22.680 -1387.396671 -1396.348715 -1404.053270 -1291.882899
19004    gdb_19005                O=C1NC2C3OC2C13       5.55976    1.932760    1.697910   2.5124   57.08 -0.2407 -0.0009  0.2397   729.9449  0.096944 -398.554661 -398.549128 -398.548184 -398.584121  22.331 -1321.795625 -1329.877941 -1336.989501 -1233.017534
19005    gdb_19006                O=C1OC2C3CC2C13       5.50627    1.960620    1.744760   4.3497   60.72 -0.2651  0.0015  0.2666   740.9267  0.109732 -382.531335 -382.525986 -382.525042 -382.560676  21.741 -1455.762522 -1464.849479 -1472.554035 -1360.532383
19006    gdb_19007                O=C1OC2C3NC2C13       5.64866    1.957130    1.736670   3.1565   56.87 -0.2481 -0.0095  0.2386   723.2172  0.098087 -398.560400 -398.555136 -398.554191 -398.589709  21.157 -1325.396899 -1333.648015 -1340.758947 -1236.524055
19007    gdb_19008                O=C1OC2C3OC2C13       5.73221    1.960540    1.733780   2.2826   53.07 -0.2576 -0.0157  0.2419   707.8262  0.084824 -418.435476 -418.430249 -418.429305 -418.464775  20.784 -1259.276904 -1266.662685 -1273.181248 -1177.135348
19008    gdb_19009                CC1=CC2C3CC2C13       5.14743    1.789210    1.587610   0.3013   77.33 -0.2087  0.0164  0.2251   866.5840  0.155386 -310.620142 -310.613702 -310.612758 -310.650329  26.449 -1784.156179 -1796.113991 -1806.190530 -1663.227037
19009    gdb_19010                CC1=CC2C3CN2C13       5.26682    1.833130    1.627550   1.6932   73.58 -0.2096  0.0025  0.2121   838.5183  0.143737 -326.648852 -326.642506 -326.641561 -326.678993  25.696 -1653.567791 -1664.695408 -1674.178324 -1538.987158
19010    gdb_19011                CC1=CC2C3OC2C13       5.35110    1.788260    1.578870   2.0812   69.26 -0.2227  0.0016  0.2243   832.3980  0.130663 -346.529864 -346.523536 -346.522592 -346.560026  25.480 -1591.172689 -1601.423048 -1610.313596 -1483.342797
19011    gdb_19012                 CC1CC2C3CC2C13       4.39207    1.860930    1.650360   0.1669   78.38 -0.2853  0.0961  0.3814   875.2356  0.179935 -311.840885 -311.834316 -311.833372 -311.871240  27.290 -1922.331778 -1935.985747 -1947.248278 -1788.137096
19012    gdb_19013                 CC1CC2C3OC2C13       4.52468    1.861410    1.643380   2.1657   70.30 -0.2253  0.0754  0.3008   841.0388  0.155385 -347.750031 -347.743582 -347.742638 -347.780379  26.261 -1728.986843 -1740.938379 -1751.014919 -1607.902706
19013    gdb_19014                 CC1OC2C3CC2C13       4.74159    1.906460    1.724740   1.3777   71.08 -0.2344  0.1000  0.3344   823.4285  0.155661 -347.765916 -347.759562 -347.758617 -347.796082  26.002 -1738.954823 -1750.965973 -1761.041885 -1617.756480
19014    gdb_19015                 CC1OC2C3OC2C13       4.88983    1.907890    1.718070   1.6373   63.24 -0.2353  0.0693  0.3046   789.3548  0.131039 -383.672461 -383.666244 -383.665300 -383.702597  24.935 -1543.977737 -1554.297122 -1563.187670 -1435.875506
19015    gdb_19016                 CN1CC2C3OC2C13       4.82627    1.910250    1.684820   1.9947   67.47 -0.2098  0.0731  0.2830   808.6043  0.143469 -363.781466 -363.775119 -363.774175 -363.811713  25.498 -1600.108417 -1611.234779 -1620.718323 -1485.338276
19016    gdb_19017                 OC1CC2C3CC2C13       4.47204    1.915880    1.692450   1.3697   71.31 -0.2585  0.0796  0.3381   820.5405  0.156416 -347.764975 -347.758658 -347.757714 -347.795154  26.056 -1738.364337 -1750.398705 -1760.475244 -1617.174152
19017    gdb_19018                 OC1CC2C3OC2C13       4.60686    1.919170    1.687850   3.0426   63.35 -0.2282  0.0677  0.2959   785.8894  0.131864 -383.673617 -383.667439 -383.666494 -383.703768  24.998 -1544.703137 -1555.046996 -1563.936916 -1436.610319
19018    gdb_19019                 CC1C2C1C1CCC21       4.31884    1.594300    1.588360   0.1481   77.92 -0.2299  0.0878  0.3177   935.5881  0.178604 -311.818500 -311.811458 -311.810514 -311.849228  28.870 -1908.284989 -1921.642146 -1932.904678 -1774.324368
19019    gdb_19020                 CC1C2C1C1OCC21       4.54291    1.642390    1.629510   1.7802   70.68 -0.2426  0.0676  0.3102   884.8099  0.154888 -347.741904 -347.735144 -347.734199 -347.772473  27.089 -1723.887077 -1735.643458 -1745.719370 -1602.941620
19020    gdb_19021                 CC1C2C3OCC3N12       3.32497    2.368350    1.966470   0.1591   66.85 -0.2266  0.0460  0.2726   762.1355  0.143435 -363.767943 -363.761398 -363.760453 -363.798214  26.246 -1591.622613 -1602.624728 -1612.107644 -1476.867532
19021    gdb_19022                 CN1C2C1C1OCC21       4.59307    1.739610    1.730460   2.6747   68.10 -0.2187  0.0633  0.2820   838.0750  0.142752 -363.770120 -363.763525 -363.762581 -363.800521  26.278 -1592.988700 -1603.959440 -1613.442983 -1478.315195
19022    gdb_19023                 OC1C2C1C1CCC21       4.40088    1.608550    1.603090   1.6158   70.30 -0.2355  0.0720  0.3075   883.2891  0.154664 -347.736478 -347.729545 -347.728600 -347.767197  27.963 -1720.482213 -1732.130035 -1742.205947 -1599.630883
19023    gdb_19024                 OC1C2C1C1OCC21       4.66465    1.660310    1.648550   0.8307   63.15 -0.2420  0.0624  0.3043   831.4035  0.131111 -383.661433 -383.654947 -383.654003 -383.691756  25.962 -1537.057568 -1547.208153 -1556.098701 -1429.072681
19024    gdb_19025               O=C1C=C2CC3C2C13       4.75633    2.125950    1.788370   4.0067   69.84 -0.2342 -0.0729  0.1613   730.0991  0.108063 -345.326505 -345.320823 -345.319879 -345.356069  23.133 -1463.905706 -1472.784331 -1480.488886 -1369.071526
19025    gdb_19026               O=C1C=C2CC3C2N13       4.73512    2.249550    1.890670   4.4735   65.64 -0.2404 -0.0895  0.1508   693.4870  0.095750 -361.357809 -361.352175 -361.351231 -361.387344  22.630 -1334.945076 -1342.964641 -1350.076201 -1246.470072
19026    gdb_19027               O=C1C=C2CN3C2C13       4.85997    2.162440    1.823610   3.1650   66.55 -0.2394 -0.0840  0.1555   705.7404  0.096175 -361.357259 -361.351633 -361.350688 -361.386794  22.491 -1334.599946 -1342.624531 -1349.735463 -1246.124942
19027    gdb_19028               O=C1C=C2NC3C2C13       4.87687    2.147050    1.807460   4.3440   66.24 -0.2404 -0.0854  0.1550   708.0049  0.096005 -361.344887 -361.339254 -361.338310 -361.374421  22.737 -1326.836405 -1334.856598 -1341.968157 -1238.360774
19028    gdb_19029                N=C1OC2CC3C2C13       4.30920    2.230560    1.902940   3.3182   65.41 -0.2496  0.0255  0.2751   727.8423  0.121895 -362.649788 -362.644176 -362.643232 -362.679319  23.113 -1517.821907 -1527.632382 -1535.929934 -1415.973431
19029    gdb_19030                N=C1OC2CC3C2N13       4.30169    2.360600    2.024230   4.1450   61.58 -0.2610  0.0226  0.2836   690.3513  0.109842 -378.687037 -378.681561 -378.680617 -378.716496  22.201 -1392.591818 -1401.598455 -1409.303010 -1297.075536
19030    gdb_19031                N=C1OC2CN3C2C13       4.40043    2.283950    1.938550   3.0154   62.06 -0.2498  0.0058  0.2556   702.7500  0.110023 -378.682095 -378.676583 -378.675639 -378.711569  22.304 -1389.490669 -1398.474715 -1406.179271 -1293.983799
19031    gdb_19032                O=C1CC2CC3C1N23       4.13964    2.185610    1.862140   2.6566   64.05 -0.2452 -0.0230  0.2223   735.9862  0.121184 -362.649267 -362.643467 -362.642523 -362.679065  23.359 -1517.494975 -1527.187479 -1535.485030 -1415.814044
19032    gdb_19033                O=C1CC2CC3C2C13       4.01535    2.156790    1.829880   3.3830   67.56 -0.2308 -0.0080  0.2228   758.6809  0.132887 -346.606957 -346.601065 -346.600121 -346.636804  24.194 -1639.549240 -1650.073194 -1658.963741 -1531.521683
19033    gdb_19034                O=C1CC2CC3C2N13       3.96433    2.317280    1.980550   4.1651   63.64 -0.2477 -0.0093  0.2384   714.7499  0.121008 -362.650794 -362.645054 -362.644110 -362.680522  23.270 -1518.453181 -1528.183335 -1536.480887 -1416.728324
19034    gdb_19035                O=C1CC2CN3C2C13       4.09883    2.214840    1.863870   3.3397   64.27 -0.2404 -0.0262  0.2141   732.7901  0.121079 -362.639962 -362.634180 -362.633235 -362.669734  23.358 -1511.656003 -1521.359802 -1529.656726 -1409.958757
19035    gdb_19036                O=C1CC2OC3C2C13       4.21815    2.209840    1.874840   3.3852   60.24 -0.2388 -0.0143  0.2245   715.6000  0.108420 -382.522236 -382.516568 -382.515624 -382.551925  22.868 -1450.052817 -1458.939600 -1466.644155 -1355.041052
19036    gdb_19037                O=C1CN2CC3C2C13       4.16998    2.216470    1.879460   2.6286   64.08 -0.2209 -0.0154  0.2055   728.6238  0.121152 -362.635721 -362.629976 -362.629032 -362.665449  23.298 -1508.994738 -1518.721755 -1527.019306 -1407.269881
19037    gdb_19038                O=C1NC2CC3C2C13       4.24033    2.191890    1.881700   3.9927   63.88 -0.2345  0.0233  0.2578   730.2724  0.122245 -362.671977 -362.666324 -362.665380 -362.701507  23.354 -1531.745704 -1541.530452 -1549.828003 -1429.896601
19038    gdb_19039                O=C1NC2CC3C2N13       4.23507    2.329040    2.006790   4.9029   60.09 -0.2475  0.0192  0.2667   691.5079  0.110285 -378.711906 -378.706398 -378.705454 -378.741347  22.399 -1408.197339 -1417.183896 -1424.888451 -1312.669762
19039    gdb_19040                O=C1NC2CN3C2C13       4.34083    2.242010    1.912630   3.9028   60.59 -0.2443  0.0032  0.2474   705.7755  0.110365 -378.704343 -378.698789 -378.697845 -378.733821  22.539 -1403.451489 -1412.409180 -1420.113735 -1307.947129
19040    gdb_19041                O=C1OC2CC3C2C13       4.35781    2.233450    1.906070   4.6489   60.03 -0.2594  0.0083  0.2678   709.9905  0.109764 -382.551572 -382.546113 -382.545169 -382.581023  22.139 -1468.461421 -1477.479353 -1485.183909 -1373.300309
19041    gdb_19042                O=C1OC2CC3C2N13       4.35739    2.363420    2.026640   5.0993   56.35 -0.2783  0.0054  0.2837   673.3127  0.097704 -398.590264 -398.584929 -398.583985 -398.619650  21.248 -1344.136828 -1352.343391 -1359.454950 -1255.312302
19042    gdb_19043                O=C1OC2CN3C2C13       4.46039    2.282500    1.937190   3.7965   56.74 -0.2659 -0.0123  0.2536   685.9552  0.097854 -398.582620 -398.577256 -398.576312 -398.612019  21.349 -1339.340149 -1347.528514 -1354.640074 -1250.523781
19043    gdb_19044                CC1=CC2CC3C2C13       4.20386    1.996570    1.734590   0.3476   76.28 -0.2104  0.0262  0.2366   829.6407  0.155697 -310.647076 -310.640589 -310.639645 -310.677286  26.717 -1801.057507 -1812.985825 -1823.062365 -1680.142797
19044    gdb_19045                CC1=CC2OC3C2C13       4.38416    2.041200    1.785480   1.6578   68.94 -0.2220  0.0068  0.2288   784.6309  0.131240 -346.562267 -346.555964 -346.555020 -346.592390  25.486 -1611.505863 -1621.771910 -1630.662458 -1503.651499
19045    gdb_19046                CC1C=C2CC3C1C23       4.11900    2.027660    1.816490   0.9446   78.22 -0.2067 -0.0280  0.1787   810.9160  0.154623 -310.568686 -310.562142 -310.561197 -310.598917  26.993 -1751.867076 -1763.759627 -1773.835539 -1630.965544
19046    gdb_19047                CC1N=C2OC3C1C23       4.35431    2.131770    1.877580   3.5365   65.77 -0.2177 -0.0558  0.1618   745.7895  0.117541 -362.523990 -362.517600 -362.516656 -362.554161  25.570 -1438.882530 -1448.204803 -1456.502355 -1337.435660
19047    gdb_19048                OC1C=C2CC3C1C23       4.19222    2.079300    1.858730   0.6404   71.45 -0.2112 -0.0306  0.1806   760.2856  0.131213 -346.492220 -346.485953 -346.485009 -346.522253  25.697 -1567.550740 -1577.839378 -1586.729925 -1459.639900
19048    gdb_19049                OC1C=C2CN3C1C23       4.31029    2.111730    1.891680   1.7901   67.96 -0.2143 -0.0385  0.1757   735.6587  0.119423 -362.525092 -362.518874 -362.517930 -362.555124  25.014 -1439.574044 -1449.004250 -1457.301801 -1338.039951
19049    gdb_19050                 CC1CC2CC3C2C13       3.40643    2.127670    1.940730   0.2884   76.75 -0.2483  0.0888  0.3371   823.9998  0.179990 -311.854858 -311.848153 -311.847209 -311.885262  27.831 -1931.099962 -1944.668589 -1955.931120 -1796.936027
19050    gdb_19051                 CC1CC2OC3C2C13       3.53097    2.235090    2.051820   1.6928   69.34 -0.2217  0.0867  0.3085   769.1526  0.155761 -347.773490 -347.767075 -347.766131 -347.803672  26.346 -1743.707576 -1755.680448 -1765.756988 -1622.519273
19051    gdb_19052                 CC1OC2CC3C2C13       3.60046    2.199200    2.028000   1.5362   70.01 -0.2344  0.0899  0.3243   774.5876  0.155851 -347.779499 -347.773066 -347.772122 -347.809689  26.372 -1747.478278 -1759.439855 -1769.516394 -1626.294995
19052    gdb_19053                 CC1OC2CN3C2C13       3.69079    2.248750    2.051260   0.6507   66.28 -0.2300  0.0816  0.3116   750.6129  0.144058 -363.813537 -363.807192 -363.806248 -363.843677  25.580 -1620.233258 -1631.360875 -1640.844419 -1505.395974
19053    gdb_19054                 CN1CC2OC3C2C13       4.36449    2.091300    1.788140   2.2269   67.11 -0.1987  0.0819  0.2807   784.0160  0.143613 -363.799574 -363.793216 -363.792272 -363.829824  25.573 -1611.471350 -1622.590809 -1632.074353 -1496.703091
19054    gdb_19055                 OC1CC2CC3C1N23       3.50673    2.272990    2.103690   2.0862   66.01 -0.2310  0.0662  0.2972   739.8050  0.145056 -363.825244 -363.818973 -363.818029 -363.855283  25.597 -1627.579506 -1638.753559 -1648.237102 -1512.678843
19055    gdb_19056                 OC1CC2CC3C2C13       3.42015    2.247850    2.062720   1.3627   69.87 -0.2484  0.0769  0.3253   762.4596  0.156626 -347.780487 -347.774140 -347.773196 -347.810538  26.445 -1748.098257 -1760.113799 -1770.190339 -1626.827750
19056    gdb_19057                 OC1CC2CN3C2C13       3.51597    2.303240    2.080720   3.0740   66.16 -0.2245  0.0659  0.2904   738.7105  0.144922 -363.815794 -363.809552 -363.808608 -363.845774  25.608 -1621.649546 -1632.841796 -1642.325340 -1506.711860
19057    gdb_19058                 OC1CC2OC3C2C13       3.55232    2.360650    2.186760   2.4962   61.86 -0.2367  0.0755  0.3122   707.6484  0.132807 -383.701127 -383.695240 -383.694296 -383.730821  24.576 -1561.965910 -1572.492373 -1581.382921 -1453.586320
19058    gdb_19059                 OC1CN2CC3C1C23       3.55022    2.304280    2.117790   1.2913   66.35 -0.2120  0.0732  0.2852   733.0077  0.144939 -363.811306 -363.805119 -363.804175 -363.841212  25.531 -1618.833285 -1630.060049 -1639.543593 -1503.849164
19059    gdb_19060                 CC1C2C1C1CC2C1       4.89483    1.612660    1.598440   0.0609   78.42 -0.2449  0.1019  0.3468   916.3482  0.179991 -311.834397 -311.827812 -311.826868 -311.864620  27.799 -1918.260500 -1931.904428 -1943.166960 -1783.982987
19060    gdb_19061                 CC1C2C1C1CC2O1       5.18556    1.648320    1.636180   1.6273   70.97 -0.2488  0.0903  0.3390   871.9350  0.155632 -347.759105 -347.752686 -347.751742 -347.789260  26.477 -1734.680860 -1746.651221 -1756.727761 -1613.475614
19061    gdb_19062               CC1C2C3CC(C3)N12       4.10456    2.016690    1.862600   1.4361   74.55 -0.2173  0.0896  0.3069   813.3237  0.168569 -327.860603 -327.854164 -327.853220 -327.890826  26.814 -1786.100830 -1798.947194 -1809.616729 -1658.200690
19062    gdb_19063                 CN1C2C1C1CC2C1       4.97686    1.713860    1.693650   1.1079   75.64 -0.2127  0.0977  0.3104   867.0728  0.168034 -327.868841 -327.862434 -327.861490 -327.898880  26.931 -1791.270249 -1804.136693 -1814.806229 -1663.254648
19063    gdb_19064                 CN1C2C1C1CC2O1       5.29736    1.734610    1.716100   2.7429   68.22 -0.2167  0.0811  0.2978   829.8127  0.143440 -363.783061 -363.776788 -363.775844 -363.813062  25.690 -1601.109294 -1612.282092 -1621.765635 -1486.184785
19064    gdb_19065                 OC1C2C1C1CC2C1       4.99212    1.622250    1.610060   1.6033   70.61 -0.2355  0.0773  0.3128   864.1625  0.156218 -347.753152 -347.746756 -347.745812 -347.783225  26.811 -1730.945298 -1742.930093 -1753.006632 -1609.688597
19065    gdb_19066                 OC1C2C1C1CC2O1       5.30874    1.670980    1.654890   1.5446   63.33 -0.2431  0.0794  0.3225   817.4539  0.131972 -383.678902 -383.672767 -383.671822 -383.708782  25.336 -1548.019522 -1558.390364 -1567.280284 -1439.756650
19066    gdb_19067               C1C2C3CC(CN12)O3       3.70772    2.415060    2.076640   2.3393   66.27 -0.2208  0.0774  0.2982   725.5513  0.145491 -363.810045 -363.804264 -363.803320 -363.839515  24.382 -1618.041997 -1629.523529 -1639.007072 -1502.784281
19067    gdb_19068                 C1C2CC1C1OC1C2       3.49947    2.422940    2.032880   1.7876   69.54 -0.2602  0.0866  0.3468   748.0927  0.157352 -347.784954 -347.779091 -347.778147 -347.814474  25.019 -1750.901340 -1763.220596 -1773.297136 -1629.297626
19068    gdb_19069               C1C2CC3CC(C3)C12       3.43740    2.314630    1.960660   0.1531   76.83 -0.2515  0.0853  0.3368   796.2535  0.181479 -311.855095 -311.848982 -311.848038 -311.884760  26.650 -1931.248681 -1945.188794 -1956.451325 -1796.621018
19069    gdb_19070               C1C2CC3CC(O3)C12       3.57453    2.368730    2.015910   1.5628   69.23 -0.2369  0.0809  0.3178   753.9012  0.157517 -347.778005 -347.772105 -347.771161 -347.807565  25.206 -1746.540780 -1758.836818 -1768.913358 -1624.962166
19070    gdb_19071                 C1C2CC3NC3C1O2       3.61189    2.442870    2.065230   1.4272   65.96 -0.2354  0.0700  0.3054   726.3562  0.146148 -363.822480 -363.816749 -363.815805 -363.851914  24.316 -1625.845071 -1637.357979 -1646.841522 -1510.564765
19071    gdb_19072                 C1C2CC3OC3C1O2       3.63350    2.483990    2.094810   0.5346   62.00 -0.2446  0.0623  0.3069   705.9520  0.133263 -383.706101 -383.700448 -383.699504 -383.735511  23.606 -1565.087140 -1575.760440 -1584.650988 -1456.529338
19072    gdb_19073               C1C2OC3CC(C3)C12       3.59231    2.417320    2.059340   1.3829   69.89 -0.2294  0.0838  0.3133   745.3018  0.157008 -347.770031 -347.764145 -347.763200 -347.799522  25.402 -1741.537023 -1753.841847 -1763.917759 -1619.915111
19073    gdb_19074               C1C2OC3CN(C3)C12       3.67249    2.528390    2.125310   0.2638   66.50 -0.2082  0.0875  0.2956   713.7488  0.145201 -363.793512 -363.787781 -363.786836 -363.822872  24.569 -1607.667390 -1619.180298 -1628.663214 -1492.340649
19074    gdb_19075               CC1C2C1C1C(C)C21       3.69047    1.710140    1.427910   0.1464   78.29 -0.2014  0.0783  0.2797   972.0727  0.177004 -311.792314 -311.784444 -311.783499 -311.824137  30.937 -1891.853039 -1904.690618 -1915.952522 -1758.579540
19075    gdb_19076               CC1C2C1C1C(O)C21       3.86608    1.739030    1.470800   1.4159   71.42 -0.2025  0.0720  0.2745   917.3583  0.153464 -347.721993 -347.714549 -347.713605 -347.753099  29.632 -1711.392746 -1722.719910 -1732.796450 -1590.784261
19076    gdb_19077                 CC1C2C1C1C2N1C       5.65900    1.357780    1.315170   1.1519   76.31 -0.1966  0.0761  0.2727  1029.5061  0.164866 -327.835439 -327.827882 -327.826938 -327.866603  30.087 -1770.310193 -1782.455002 -1793.124538 -1643.000540
19077    gdb_19078               CC1C2C1N1C(C)C21       3.81201    1.756470    1.464560   1.6141   74.87 -0.2109  0.0639  0.2748   938.1676  0.165221 -327.830518 -327.822783 -327.821839 -327.862162  30.092 -1767.222221 -1779.255334 -1789.924869 -1640.213772
19078    gdb_19079               CC1C2C3C(O)C3N12       2.95411    2.502650    1.705130   1.3300   67.85 -0.2171  0.0542  0.2712   805.4182  0.141713 -363.745306 -363.737891 -363.736947 -363.776885  28.623 -1577.417691 -1587.873874 -1597.357417 -1463.483392
19079    gdb_19080                 CN1C2C1C1C2N1C       5.86155    1.406270    1.367720   2.0940   73.75 -0.1888  0.0660  0.2548   988.5598  0.152454 -343.857239 -343.849820 -343.848876 -343.888258  29.379 -1635.385718 -1646.727943 -1656.804483 -1514.362450
19080    gdb_19081               CN1C2C3C(O)C3C12       3.01672    2.457740    1.706320   1.7993   68.38 -0.2130  0.0569  0.2699   805.3150  0.140955 -363.741205 -363.733575 -363.732631 -363.773139  29.051 -1574.844277 -1585.165545 -1594.649089 -1461.132744
19081    gdb_19082               OC1C2C1C1C(O)C21       3.96951    1.758220    1.492000   2.6187   63.89 -0.2040  0.0663  0.2703   862.7913  0.129721 -383.642507 -383.635338 -383.634393 -383.673367  28.483 -1525.181332 -1534.903329 -1543.793249 -1417.533418
19082    gdb_19083                 C1C2CC3CC3CC12       4.00805    1.912330    1.518260   0.2751   76.85 -0.2594  0.0820  0.3414   893.2660  0.180640 -311.854164 -311.847581 -311.846637 -311.884447  27.869 -1930.664470 -1944.309654 -1955.572185 -1796.424608
19083    gdb_19084                 C1C2CC3CC3OC12       4.14613    2.058270    1.624010   1.4198   70.27 -0.2463  0.0862  0.3325   828.4573  0.156127 -347.773624 -347.767265 -347.766321 -347.803782  26.435 -1743.791663 -1755.799675 -1765.876214 -1622.588299
19084    gdb_19085                 C1C2CC3NC3CN12       4.17952    2.009420    1.581510   1.2890   70.30 -0.2188  0.0718  0.2906   834.2780  0.157548 -343.931426 -343.925135 -343.924190 -343.961526  26.066 -1681.938728 -1693.988783 -1704.064695 -1560.338779
19085    gdb_19086                 C1C2CC3OC3CC12       3.96942    1.987010    1.550760   1.9432   69.38 -0.2490  0.0764  0.3254   847.8849  0.156329 -347.780506 -347.774028 -347.773084 -347.811059  26.393 -1748.110180 -1760.043518 -1770.120058 -1627.154682
19086    gdb_19087                 C1C2CC3OC3CN12       3.37290    2.407230    1.882850   1.5534   66.86 -0.2203  0.0934  0.3137   763.2587  0.144856 -363.822454 -363.816210 -363.815266 -363.852474  25.309 -1625.828756 -1637.019751 -1646.503295 -1510.916170
19087    gdb_19088                 C1C2OC2CC2OC12       3.38098    2.424930    1.832940   3.2922   63.09 -0.2456  0.0875  0.3332   756.9977  0.132310 -383.714786 -383.708589 -383.707645 -383.744895  24.648 -1570.537055 -1580.868991 -1589.759539 -1462.417882
19088    gdb_19089                 C1C2OC3CC3OC12       4.27597    2.211380    1.731540   1.4087   63.80 -0.2393  0.0789  0.3182   767.3337  0.131538 -383.688388 -383.682283 -383.681339 -383.718301  25.017 -1553.972073 -1564.361739 -1573.252287 -1445.729908
19089    gdb_19090                 C1C2CC1C1CC2C1       3.53012    2.362610    2.301260   0.0000   76.84 -0.2701  0.0900  0.3600   751.5001  0.182869 -311.814419 -311.808919 -311.807975 -311.843531  25.076 -1905.724125 -1920.048901 -1931.311432 -1770.749449
19090    gdb_19091                 C1C2CC1C1CC2O1       3.65162    2.461510    2.376550   1.5201   69.39 -0.2365  0.0746  0.3110   707.0444  0.158323 -347.743999 -347.738678 -347.737734 -347.772988  23.834 -1725.201709 -1737.861075 -1747.937615 -1603.264787
19091    gdb_19092                 C1C2OC1C1CC2O1       3.76969    2.572030    2.452960   0.0000   62.07 -0.2222  0.0545  0.2767   663.2557  0.133906 -383.670805 -383.665665 -383.664721 -383.699686  22.534 -1542.938582 -1553.933795 -1562.824342 -1434.048828
19092    gdb_19093             C1C2C3C4C(CN24)N13       3.73600    2.896780    2.865640   0.1176   66.32 -0.1975  0.0620  0.2596   621.0406  0.134248 -342.665417 -342.660515 -342.659571 -342.693994  21.572 -1515.358306 -1526.502866 -1535.393414 -1406.173623
19093    gdb_19094               C1C2C3CC4C1C2C34       3.53528    2.701950    2.700770   0.1270   73.21 -0.2478  0.0830  0.3308   674.5466  0.157620 -310.600894 -310.595743 -310.594798 -310.629628  23.343 -1772.077886 -1784.844556 -1794.920469 -1650.236973
19094    gdb_19095               C1C2C3CC4C1C2N34       3.64136    2.765580    2.750890   1.7426   68.94 -0.2108  0.0678  0.2787   651.5102  0.146295 -326.643261 -326.638223 -326.637279 -326.671949  22.362 -1650.059388 -1662.007787 -1671.491331 -1534.566984
19095    gdb_19096               C1C2C3CN4C1C2C34       3.63210    2.800140    2.783270   1.6181   69.65 -0.2046  0.0786  0.2832   647.3316  0.146011 -326.633713 -326.628690 -326.627745 -326.662366  22.449 -1644.067932 -1656.025744 -1665.508660 -1528.553566
19096    gdb_19097               C1C2C3OC4C1C2C34       3.64601    2.844480    2.787890   1.6135   65.66 -0.2371  0.0586  0.2957   630.7503  0.133677 -346.524829 -346.519915 -346.518971 -346.553438  21.811 -1588.013181 -1599.150838 -1608.041386 -1479.208768
19097    gdb_19098               C1C2C3OC4C1N2C34       3.75419    2.896570    2.850310   0.2130   61.68 -0.2227  0.0405  0.2632   608.5072  0.122166 -362.564933 -362.560124 -362.559180 -362.593500  20.871 -1464.574631 -1474.888996 -1483.186547 -1362.121236
19098    gdb_19099               O1C2C3OC4C1C2C34       3.79992    2.948370    2.846960   2.7830   58.31 -0.2256  0.0337  0.2593   591.8237  0.109514 -382.440003 -382.435338 -382.434393 -382.468484  20.256 -1398.450870 -1407.967044 -1415.670972 -1302.681074
19099    gdb_19100              O=C1C2C3C4C1C2N34       5.33399    2.167020    2.056220   1.0108   58.95 -0.2457 -0.0242  0.2215   664.3883  0.097357 -361.382008 -361.376831 -361.375887 -361.411233  20.889 -1350.130167 -1358.436503 -1365.548063 -1261.460635
19100    gdb_19101              O=C1C2C3C4C2C1N34       5.29952    2.186540    2.097150   3.2291   59.70 -0.2374 -0.0261  0.2112   660.3308  0.097096 -361.376159 -361.370964 -361.370020 -361.405338  21.067 -1346.459866 -1354.754908 -1361.866467 -1257.761469
19101    gdb_19102              O=C1C2C3C4C3C1C24       5.17517    2.146860    2.051420   3.1176   63.21 -0.2250 -0.0087  0.2163   683.2132  0.108891 -345.339018 -345.333727 -345.332783 -345.368250  21.915 -1471.757726 -1480.881707 -1488.586262 -1376.715213
19102    gdb_19103              O=C1C2C3C4C3N1C24       5.27701    2.257790    2.166390   3.8886   59.22 -0.2425 -0.0149  0.2276   648.4417  0.097219 -361.379276 -361.374131 -361.373187 -361.408392  20.977 -1348.415812 -1356.742229 -1363.853788 -1259.677882
19103    gdb_19104              O=C1C2C3C4C3N2C14       5.28874    2.197340    2.100790   3.2286   59.81 -0.2409 -0.0294  0.2115   660.0696  0.097162 -361.372166 -361.366986 -361.366042 -361.401318  21.039 -1343.954223 -1352.258677 -1359.370237 -1255.238883
19104    gdb_19105               CC1C2C3C4C1C2N34       4.51256    2.150550    2.105590   2.0135   69.07 -0.2266  0.0782  0.3049   733.8042  0.144227 -326.642375 -326.636435 -326.635491 -326.672076  24.536 -1649.503415 -1660.885801 -1670.369345 -1534.646678
19105    gdb_19106               CC1C2C3C4C2C1N34       5.18357    2.023420    1.971480   1.8137   69.73 -0.2249  0.0767  0.3017   752.7640  0.144132 -326.637426 -326.631509 -326.630565 -326.667033  24.611 -1646.397873 -1657.794692 -1667.278235 -1531.482150
19106    gdb_19107               CC1C2C3C4C3C2C14       4.39563    2.146220    2.084030   0.0289   73.48 -0.2358  0.0945  0.3303   753.0305  0.155566 -310.597323 -310.591243 -310.590299 -310.627082  25.601 -1769.837051 -1782.020766 -1792.097306 -1648.639335
19107    gdb_19108               CC1C2C3C4C3N1C24       4.50509    2.241160    2.179650   1.5283   69.66 -0.2156  0.0852  0.3008   718.8837  0.143978 -326.632075 -326.626151 -326.625207 -326.661684  24.712 -1643.040073 -1654.432499 -1663.916042 -1528.125605
19108    gdb_19109               CC1C2C3C4C3N2C14       4.52140    2.184400    2.123960   1.8084   69.57 -0.2199  0.0780  0.2979   730.0328  0.144112 -326.636426 -326.630457 -326.629512 -326.666150  24.630 -1645.770364 -1657.134552 -1666.617468 -1530.928060
19109    gdb_19110               CN1C2C3C4C1C2N34       4.68990    2.249150    2.200630   1.6878   65.93 -0.2212  0.0680  0.2891   697.4452  0.132450 -342.678030 -342.672258 -342.671314 -342.707562  23.649 -1523.273077 -1533.871704 -1542.762252 -1414.687665
19110    gdb_19111               CN1C2C3C4C3C1C24       4.55694    2.250490    2.181260   0.8558   70.13 -0.2171  0.0886  0.3057   715.5297  0.143910 -326.634472 -326.628570 -326.627626 -326.664052  24.685 -1644.544212 -1655.950443 -1665.433986 -1529.611546
19111    gdb_19112               OC1C2C3C4C1C2N34       4.60428    2.197520    2.153800   0.4408   61.47 -0.2359  0.0631  0.2990   684.4927  0.121145 -362.568277 -362.562735 -362.561790 -362.597633  23.040 -1466.673021 -1476.527422 -1484.824346 -1364.714731
19112    gdb_19113               OC1C2C3C4C2C1N34       5.29765    2.075550    2.016110   0.7339   62.42 -0.2295  0.0622  0.2918   701.2435  0.120639 -362.559474 -362.553847 -362.552903 -362.588840  23.331 -1461.149059 -1470.950122 -1479.247673 -1359.197044
19113    gdb_19114               OC1C2C3C4C3C2C14       4.47393    2.199810    2.136450   1.6766   65.69 -0.2345  0.0796  0.3141   702.5340  0.132528 -346.524532 -346.518852 -346.517908 -346.553932  24.116 -1587.826811 -1598.483796 -1607.374344 -1479.518757
19114    gdb_19115               OC1C2C3C4C3N2C14       4.62621    2.236500    2.180090   1.5023   62.52 -0.2238  0.0579  0.2817   681.5781  0.120687 -362.559417 -362.553708 -362.552764 -362.588926  23.351 -1461.113291 -1470.862898 -1479.160450 -1359.251010
19115    gdb_19116             C12C3C4C1C1C2C3C41       3.35378    3.353540    3.353500   0.0000   68.99 -0.2559  0.0755  0.3314   591.7634  0.133414 -309.348006 -309.343466 -309.342522 -309.376203  20.899 -1613.731010 -1625.103983 -1633.994530 -1504.924087
19116    gdb_19117             C12C3C4C1C1C2C3N41       3.45519    3.445180    3.445020   1.8198   64.99 -0.2075  0.0492  0.2566   568.5130  0.122191 -325.388130 -325.383723 -325.382778 -325.416265  19.808 -1490.305010 -1500.872261 -1509.169185 -1387.836555
19117    gdb_19118           C12C3C4C5C(C1N35)N24       3.56043    3.537280    3.536750   0.0000   61.41 -0.1994  0.0241  0.2235   545.8545  0.110756 -341.426123 -341.421836 -341.420892 -341.454200  18.796 -1365.541788 -1375.295160 -1382.999716 -1269.414311
19118    gdb_19119                C#CC1(CC1)C2CC2       2.72034    1.957640    1.389340   0.6663   78.02 -0.2350  0.0520  0.2870   958.8127  0.152667 -310.608045 -310.599971 -310.599026 -310.640320  31.252 -1776.565203 -1787.497665 -1797.573577 -1656.946300
19119    gdb_19120                C#CC1(CC1)C1OC1       2.76789    2.005550    1.397840   1.9760   70.94 -0.2461  0.0470  0.2931   918.8538  0.128748 -346.529656 -346.521831 -346.520887 -346.561820  29.445 -1591.042167 -1600.353145 -1609.243693 -1484.468548
19120    gdb_19121                C#CC1(CC1)N2CC2       2.71627    2.121420    1.465780   0.5591   75.36 -0.2405  0.0413  0.2818   908.9264  0.140835 -326.642860 -326.634998 -326.634054 -326.674831  30.254 -1649.807757 -1659.984071 -1669.467614 -1536.375465
19121    gdb_19122                C#CC1(CN1)C1CC1       3.29310    1.767150    1.337000   1.0401   74.66 -0.2381  0.0371  0.2752   952.4838  0.141684 -326.650040 -326.642170 -326.641226 -326.682155  30.146 -1654.313272 -1664.484565 -1673.968109 -1540.971341
19122    gdb_19123                C#CC1(CN1)C1CN1       2.80147    2.012860    1.409850   2.3975   71.14 -0.2405  0.0232  0.2637   909.3929  0.130432 -342.689208 -342.681460 -342.680516 -342.721288  29.191 -1530.287373 -1539.646042 -1548.536590 -1423.300854
19123    gdb_19124                C#CC1(CN1)C1CO1       3.31798    1.799850    1.342570   2.6120   67.52 -0.2440  0.0281  0.2720   913.3989  0.117594 -362.569656 -362.561992 -362.561048 -362.601751  28.435 -1467.538356 -1476.061183 -1484.358734 -1367.298813
19124    gdb_19125                C#CC1(CO1)C1CC1       3.35312    1.790320    1.350380   1.6254   70.68 -0.2599  0.0253  0.2851   931.8485  0.128728 -346.529839 -346.522062 -346.521118 -346.561918  29.405 -1591.157001 -1600.498100 -1609.388648 -1484.530044
19125    gdb_19126                C#CC1(CO1)C1CN1       3.42999    1.801630    1.364710   2.0887   67.03 -0.2486  0.0155  0.2641   906.2509  0.117689 -362.568624 -362.561017 -362.560073 -362.600631  28.326 -1466.890766 -1475.449362 -1483.746913 -1366.596003
19126    gdb_19127                C#CC1(CO1)C1CO1       3.36234    1.806650    1.346440   2.7685   63.48 -0.2653  0.0161  0.2815   897.7851  0.104690 -382.448813 -382.441248 -382.440303 -382.480883  27.678 -1403.979224 -1411.675622 -1419.379550 -1310.461558
19127    gdb_19128                C1CC1C2(CC2)C#N       2.79128    1.951140    1.404040   3.9977   72.70 -0.2670  0.0329  0.2999   934.6755  0.142454 -326.716417 -326.708671 -326.707727 -326.748681  29.074 -1695.965437 -1706.214541 -1715.698085 -1582.717005
19128    gdb_19129                N#CC1(CC1)C1NC1       3.30242    1.757850    1.338890   3.7874   69.16 -0.2666  0.0326  0.2992   929.8657  0.131562 -342.758653 -342.751132 -342.750188 -342.790686  27.960 -1573.864736 -1583.365849 -1592.256397 -1466.848723
19129    gdb_19130                N#CC1(CC1)C1OC1       2.83844    2.004100    1.413770   4.4555   65.70 -0.2801  0.0268  0.3068   894.0629  0.118540 -362.637033 -362.629556 -362.628612 -362.669095  27.277 -1509.818029 -1518.458201 -1526.755752 -1409.557779
19130    gdb_19131                C1CC1(C#N)N2CC2       2.78362    2.115970    1.482380   2.8454   70.10 -0.2593  0.0224  0.2817   884.8606  0.130576 -342.750418 -342.742872 -342.741928 -342.782340  28.144 -1568.697199 -1578.182625 -1587.073172 -1461.611533
19131    gdb_19132                N#CC1(CN1)C1CC1       3.31419    1.777760    1.345500   2.9201   69.39 -0.2686  0.0157  0.2842   928.3706  0.131422 -342.756659 -342.749150 -342.748206 -342.788616  28.011 -1572.613483 -1582.122126 -1591.012674 -1465.549780
19132    gdb_19133                N#CC1(CN1)C1CN1       2.87591    2.004280    1.423810   2.1712   66.07 -0.2571  0.0013  0.2585   886.2955  0.120028 -358.794220 -358.786797 -358.785853 -358.826218  27.139 -1447.579177 -1456.252606 -1464.550158 -1346.918576
19133    gdb_19134                N#CC1(CN1)C1CO1       3.33164    1.816200    1.353370   1.5424   62.33 -0.2735  0.0062  0.2798   888.4617  0.107277 -378.674828 -378.667518 -378.666574 -378.706788  26.336 -1384.930561 -1392.786346 -1400.490901 -1290.983678
19134    gdb_19135                N#CC1(CO1)C1CC1       3.37122    1.801680    1.358730   3.9039   65.52 -0.2953  0.0031  0.2984   908.1217  0.118427 -362.634998 -362.627577 -362.626632 -362.666891  27.334 -1508.541049 -1517.216361 -1525.513285 -1408.174749
19135    gdb_19136                N#CC1(CO1)C1CN1       3.46015    1.805980    1.370820   4.2262   61.90 -0.2657 -0.0076  0.2581   883.9345  0.107311 -378.672238 -378.664973 -378.664029 -378.704070  26.297 -1383.305312 -1391.189336 -1398.893891 -1289.278109
19136    gdb_19137                N#CC1(CO1)C1CO1       3.37439    1.822230    1.356900   2.8863   58.36 -0.2921 -0.0065  0.2856   873.3057  0.094305 -398.552453 -398.545225 -398.544280 -398.584383  25.660 -1320.410085 -1327.428774 -1334.539706 -1233.181942
19137    gdb_19138                C1CC1C2(CC2)C=O       3.31588    1.629430    1.319870   2.7752   72.63 -0.2488 -0.0233  0.2256   984.6599  0.152988 -347.787226 -347.779269 -347.778325 -347.819699  29.881 -1752.327040 -1763.332293 -1773.408832 -1632.576360
19138    gdb_19139                O=CC1(CC1)C1NC1       3.33985    1.666170    1.335780   3.9681   69.17 -0.2407 -0.0185  0.2221   956.9032  0.141787 -363.829529 -363.821675 -363.820730 -363.862031  28.927 -1630.268382 -1640.449088 -1649.932004 -1516.913274
19139    gdb_19140                O=CC1(CC1)C1OC1       3.34889    1.693310    1.345070   2.9147   65.45 -0.2505 -0.0273  0.2232   933.9885  0.129032 -383.711305 -383.703575 -383.702631 -383.743673  28.117 -1568.352696 -1577.722661 -1586.613208 -1461.651066
19140    gdb_19141                C1CC1(C=O)N2CC2       3.36296    1.726310    1.388500   2.2588   69.79 -0.2292 -0.0278  0.2014   934.7353  0.140986 -363.819809 -363.812042 -363.811098 -363.851952  29.021 -1624.168995 -1634.404294 -1643.887837 -1510.588611
19141    gdb_19142                O=CC1(CN1)C1CC1       3.88169    1.587030    1.320270   2.0791   68.81 -0.2554 -0.0349  0.2204   955.8545  0.142100 -363.833616 -363.825871 -363.824927 -363.865922  28.662 -1632.833011 -1643.082116 -1652.565659 -1519.354911
19142    gdb_19143                O=CC1(CN1)C1CN1       3.43952    1.676270    1.342870   0.8576   66.03 -0.2497 -0.0460  0.2037   932.2658  0.130827 -379.867856 -379.860303 -379.859359 -379.899945  27.758 -1505.714748 -1515.195154 -1524.085702 -1398.477853
19143    gdb_19144                O=CC1(CN1)C1CO1       3.87041    1.638120    1.334770   2.9424   61.80 -0.2616 -0.0419  0.2196   912.9000  0.118036 -399.752589 -399.745053 -399.744109 -399.784912  26.939 -1445.654607 -1454.257128 -1462.554679 -1345.302112
19144    gdb_19145                O=CC1(CO1)C1CC1       2.94021    1.947550    1.371620   2.1736   65.21 -0.2561 -0.0360  0.2201   914.8589  0.128914 -383.711778 -383.704072 -383.703128 -383.744155  28.170 -1568.649508 -1578.034533 -1586.925080 -1461.953525
19145    gdb_19146                O=CC1(CO1)C1CN1       3.02535    1.940820    1.383410   3.4697   61.60 -0.2531 -0.0442  0.2089   891.5617  0.117792 -399.749622 -399.742071 -399.741127 -399.781922  27.144 -1443.792787 -1452.385896 -1460.683447 -1343.425860
19146    gdb_19147                O=CC1(CO1)C1CO1       2.95269    2.031340    1.388880   3.7986   58.17 -0.2629 -0.0437  0.2192   872.3291  0.104818 -419.628801 -419.621307 -419.620363 -419.661092  26.448 -1380.247461 -1387.987785 -1395.692340 -1286.612451
19147    gdb_19148                 CCC1(CC1)C2CC2       3.06146    1.536450    1.243460   0.1441   81.85 -0.2425  0.0906  0.3331  1099.8258  0.200265 -313.044068 -313.035321 -313.034377 -313.077554  33.697 -2049.488320 -2063.552679 -2076.001202 -1903.887406
19148    gdb_19149                 CCC1(CC1)C1OC1       3.53982    1.493170    1.219530   1.6268   74.54 -0.2589  0.0864  0.3453  1065.2534  0.176234 -348.968779 -348.960211 -348.959267 -349.002346  31.949 -1865.910562 -1878.309512 -1889.572044 -1733.475415
19149    gdb_19150                 CCC1(CC1)N2CC2       3.66041    1.524690    1.268920   0.9144   78.47 -0.2182  0.0887  0.3069  1056.8758  0.188123 -329.079731 -329.071159 -329.070215 -329.112824  32.857 -1923.263002 -1936.547995 -1948.403522 -1783.792851
19150    gdb_19151                 CCC1(CN1)C1CN1       3.16094    1.571180    1.263260   2.9037   74.68 -0.2361  0.0683  0.3044  1047.5082  0.178078 -345.127113 -345.118794 -345.117850 -345.159844  31.681 -1804.391462 -1816.946034 -1828.208566 -1671.071527
19151    gdb_19152                 CCC1(CN1)C1CO1       3.69996    1.517940    1.242990   2.4124   71.07 -0.2409  0.0701  0.3110  1033.9005  0.165041 -365.012621 -365.004224 -365.003280 -365.045879  30.979 -1744.817640 -1756.434714 -1767.104250 -1618.565967
19152    gdb_19153                 CCC1(CO1)C1CC1       3.89004    1.484260    1.253080   1.6662   74.32 -0.2618  0.0913  0.3531  1053.1394  0.176332 -348.976894 -348.968436 -348.967491 -349.009796  31.949 -1871.002797 -1883.470774 -1894.732678 -1738.150357
19153    gdb_19154                 CCC1(CO1)C1CN1       3.97440    1.494270    1.266940   2.1195   70.58 -0.2431  0.0855  0.3286  1025.4690  0.165240 -365.016615 -365.008283 -365.007338 -365.049508  30.940 -1747.323911 -1758.981773 -1769.650681 -1620.843197
19154    gdb_19155                 CCC1(CO1)C1CO1       3.82301    1.540820    1.266090   2.5469   67.32 -0.2571  0.0846  0.3416  1007.4631  0.152258 -384.896532 -384.888268 -384.887323 -384.929465  30.243 -1684.241686 -1695.053666 -1705.129578 -1564.523637
19155    gdb_19156                 COC1(CC1)C2CC2       3.08687    1.713640    1.354670   1.0842   75.37 -0.2250  0.0852  0.3102  1009.1957  0.175928 -348.959617 -348.951081 -348.950137 -348.992788  32.255 -1860.161324 -1872.580355 -1883.842886 -1727.477684
19156    gdb_19157                 COC1(CC1)C1NC1       2.86518    1.912040    1.393340   1.6987   71.17 -0.2432  0.0768  0.3199   957.8369  0.164954 -365.005503 -364.997155 -364.996211 -365.038186  31.199 -1740.351031 -1751.998853 -1762.668388 -1613.738540
19157    gdb_19158                 COC1(CC1)C1CO1       3.88265    1.547920    1.295440   1.5545   67.70 -0.2360  0.0810  0.3171   991.1215  0.151951 -384.882035 -384.873708 -384.872764 -384.915249  30.487 -1675.144688 -1685.917135 -1695.993675 -1555.602969
19158    gdb_19159                 C1CC1C2(CC2)CO       3.27802    1.530120    1.261280   1.4159   75.11 -0.2404  0.0735  0.3139  1044.5309  0.176680 -348.967213 -348.958556 -348.957612 -349.001292  32.497 -1864.927883 -1877.270985 -1888.533516 -1732.814020
19159    gdb_19160                 OCC1(CC1)C1NC1       3.22326    1.567110    1.272950   1.9791   71.36 -0.2411  0.0701  0.3112  1018.5840  0.165816 -365.010171 -365.001802 -365.000858 -365.043204  31.415 -1743.280243 -1754.914887 -1765.584423 -1616.887380
19160    gdb_19161                 OCC1(CC1)C1OC1       3.23448    1.591460    1.282090   0.7657   67.65 -0.2628  0.0674  0.3302   994.7754  0.153067 -384.892884 -384.884639 -384.883695 -384.925739  30.602 -1681.952533 -1692.776436 -1702.852976 -1562.185538
19161    gdb_19162                 C1CC1(CO)N2CC2       3.80021    1.533150    1.283500   1.0947   71.21 -0.2232  0.0685  0.2917  1001.5534  0.164714 -365.003407 -364.995080 -364.994136 -365.036047  31.624 -1739.035772 -1750.696772 -1761.366307 -1612.396298
19162    gdb_19163                 OCC1(CN1)C1CC1       3.90711    1.491240    1.260170   2.6119   71.09 -0.2348  0.0643  0.2991  1015.8056  0.165763 -365.016348 -365.007983 -365.007039 -365.049115  31.359 -1747.156366 -1758.793520 -1769.463056 -1620.596586
19163    gdb_19164                 OCC1(CN1)C1CN1       4.14392    1.442170    1.251690   3.6591   67.39 -0.2339  0.0570  0.2908  1002.4607  0.154363 -381.052592 -381.044307 -381.043363 -381.085749  30.431 -1621.295631 -1632.093806 -1642.170345 -1501.357953
19164    gdb_19165                 OCC1(CN1)C1CO1       3.81691    1.537720    1.265780   3.1854   63.86 -0.2446  0.0511  0.2957   975.0317  0.141966 -400.936637 -400.928600 -400.927656 -400.969304  29.505 -1560.803763 -1570.869008 -1580.352551 -1447.296170
19165    gdb_19166                 OCC1(CO1)C1CC1       4.01130    1.507410    1.282710   1.7916   66.98 -0.2602  0.0815  0.3417   990.4078  0.153416 -384.901734 -384.893760 -384.892816 -384.934101  30.174 -1687.505988 -1698.499946 -1708.576485 -1567.432768
19166    gdb_19167                 OCC1(CO1)C1CN1       4.10369    1.515200    1.295150   1.6043   63.32 -0.2501  0.0699  0.3200   964.0368  0.142326 -400.940720 -400.932891 -400.931946 -400.972973  29.185 -1563.365882 -1573.561649 -1583.044565 -1449.598501
19167    gdb_19168                 OCC1(CO1)C1CO1       3.96341    1.560180    1.295320   2.4751   60.06 -0.2636  0.0718  0.3354   946.3487  0.129322 -420.820616 -420.812826 -420.811882 -420.852995  28.519 -1500.270480 -1509.602166 -1518.492714 -1393.319729
19168    gdb_19169                CC1C2C(C)C1C2=O       3.27768    1.834680    1.400660   3.2320   72.66 -0.2344  0.0150  0.2494   938.4923  0.153196 -347.763512 -347.755427 -347.754483 -347.796218  29.855 -1737.446292 -1748.371223 -1758.447763 -1617.841821
19169    gdb_19170                CC1C2C(O)C1C2=O       3.53527    1.848880    1.447440   2.8116   65.45 -0.2374  0.0036  0.2410   878.7348  0.129820 -383.694039 -383.686574 -383.685630 -383.725370  28.525 -1557.518126 -1567.054380 -1575.944928 -1450.165769
19170    gdb_19171                CC1C2N(C)C1C2=O       3.38537    1.949030    1.475400   2.1332   70.15 -0.2442  0.0041  0.2483   894.8517  0.141213 -363.804544 -363.796901 -363.795957 -363.836079  29.002 -1614.590070 -1624.903180 -1634.386724 -1500.628160
19171    gdb_19172                CN1C2C(O)C1C2=O       3.39895    2.016380    1.505940   1.8271   62.40 -0.2460 -0.0116  0.2343   837.8297  0.118135 -399.731098 -399.724006 -399.723061 -399.762140  27.230 -1432.168811 -1441.049946 -1449.346870 -1331.012477
19172    gdb_19173                OC1C2C(O)C1C2=O       3.89946    1.849030    1.494880   3.2245   57.60 -0.2392 -0.0102  0.2291   819.3691  0.107069 -419.625212 -419.618508 -419.617564 -419.655758  26.424 -1377.995331 -1386.231387 -1393.935942 -1283.265318
19173    gdb_19174                 CC1C2C(C)C1C2C       3.24271    1.714390    1.322780   0.0337   83.30 -0.2802  0.1006  0.3808  1046.2616  0.200107 -313.015813 -313.006978 -313.006033 -313.049201  33.389 -2031.758053 -2045.767191 -2058.215087 -1886.095644
19174    gdb_19175                 CC1C2C(C)C1C2O       3.23931    1.760230    1.341000   1.6290   75.42 -0.2477  0.0745  0.3222   989.5715  0.176449 -348.943504 -348.934929 -348.933985 -348.976526  32.256 -1850.050272 -1862.444829 -1873.707361 -1717.273132
19175    gdb_19176                 CC1C2C(O)C1C2O       3.41221    1.791920    1.382620   1.4236   68.20 -0.2470  0.0697  0.3167   928.2743  0.153238 -384.874804 -384.866875 -384.865931 -384.906399  30.876 -1670.607171 -1681.629366 -1691.705906 -1550.049514
19176    gdb_19177                 CC1C2C(O)C1N2C       3.46060    1.798140    1.390880   0.8882   72.75 -0.2144  0.0702  0.2846   955.6271  0.164604 -364.971444 -364.963134 -364.962190 -365.003841  31.529 -1718.978702 -1730.650369 -1741.319905 -1592.186743
19177    gdb_19178                 CN1C2C(O)C1C2O       3.52902    1.885710    1.445780   2.4807   65.34 -0.2166  0.0660  0.2826   883.2357  0.141452 -400.905574 -400.897999 -400.897055 -400.936911  29.535 -1541.311451 -1551.666605 -1561.150148 -1426.969271
19178    gdb_19179                 OC1C2C(O)C1C2O       3.75375    1.812900    1.441930   2.9820   60.48 -0.2401  0.0640  0.3041   863.9937  0.130822 -420.810333 -420.803222 -420.802278 -420.841065  28.584 -1493.817805 -1503.575570 -1512.466117 -1385.833546
19179    gdb_19180                 CC1C2C=CC1C2=O       3.72727    1.975350    1.753290   2.5340   69.53 -0.2449  0.0033  0.2481   807.6636  0.131069 -346.593786 -346.587064 -346.586120 -346.624324  26.581 -1631.284319 -1641.287440 -1650.177988 -1523.690371
19180    gdb_19181                 CN1C2C=CC1C2=O       3.00306    2.528300    1.882610   1.5782   66.72 -0.2384 -0.0001  0.2383   755.6838  0.118855 -362.623257 -362.616507 -362.615563 -362.653952  26.067 -1501.173465 -1510.269836 -1518.567387 -1400.055410
19181    gdb_19182                 OC1C2C=CC1C2=O       3.81978    2.019410    1.794810   2.1876   62.22 -0.2509 -0.0104  0.2405   755.2202  0.107838 -382.520986 -382.514719 -382.513775 -382.551124  24.973 -1449.268431 -1457.779336 -1465.483891 -1354.538417
19182    gdb_19183                  CC1C2C=CC1C2C       3.17223    2.016660    1.645250   0.2884   79.32 -0.2211  0.0178  0.2389   902.4909  0.178040 -311.839964 -311.832532 -311.831588 -311.870946  30.218 -1921.753843 -1934.866271 -1946.128802 -1787.952609
19183    gdb_19184                  CC1C2C=CC1C2O       3.16795    2.105480    1.692500   1.2783   72.16 -0.2247  0.0158  0.2405   845.9381  0.154543 -347.768905 -347.761767 -347.760822 -347.799606  28.937 -1740.830448 -1752.349630 -1762.425542 -1619.967822
19184    gdb_19185                  CC1C2C=CC1N2C       4.05461    1.872190    1.710880   0.8547   75.84 -0.2097  0.0044  0.2141   866.2668  0.166190 -327.873376 -327.866130 -327.865186 -327.904136  29.308 -1794.116002 -1806.455966 -1817.125502 -1666.552835
19185    gdb_19186                  CN1C2C=CC1C2O       3.22455    2.264870    1.786850   2.0930   69.17 -0.1942  0.0144  0.2086   800.2323  0.142006 -363.788043 -363.780852 -363.779908 -363.818842  28.569 -1604.235544 -1614.832288 -1624.315832 -1489.811788
19186    gdb_19187                  OC1C2C=CC1C2O       3.28152    2.141680    1.735910   2.5552   64.72 -0.2369  0.0035  0.2404   792.8859  0.131532 -383.699388 -383.692737 -383.691793 -383.729671  27.219 -1560.874672 -1570.921718 -1579.812266 -1452.864685
19187    gdb_19188                  CC1C2CCC1C2=O       3.42079    1.927030    1.714810   3.0395   71.04 -0.2294 -0.0018  0.2276   850.6981  0.155665 -347.813689 -347.806680 -347.805736 -347.844570  27.679 -1768.932811 -1780.532942 -1790.609482 -1648.183136
19188    gdb_19189                  CC1C2COC1C2=O       3.61904    1.966020    1.741160   2.8116   64.30 -0.2265 -0.0199  0.2067   809.3368  0.131158 -383.725057 -383.718211 -383.717267 -383.755891  26.346 -1576.982200 -1586.906883 -1595.797430 -1469.317971
19189    gdb_19190                  CN1C2CCC1C2=O       2.92411    2.333900    1.822450   2.1493   68.69 -0.2362  0.0013  0.2375   807.2747  0.143501 -363.846484 -363.839529 -363.838585 -363.877311  27.101 -1640.907797 -1651.652634 -1661.136177 -1526.501611
19190    gdb_19191                  OC1C2CCC1C2=O       3.52741    1.956620    1.751010   2.7374   63.41 -0.2337 -0.0176  0.2162   799.5446  0.131977 -383.737939 -383.731152 -383.730208 -383.768632  26.573 -1585.065771 -1595.027477 -1603.918024 -1477.313063
19191    gdb_19192                  OC1C2COC1C2=O       3.79652    1.995020    1.792950   1.5720   56.67 -0.2349 -0.0378  0.1970   754.8435  0.107951 -419.649944 -419.643600 -419.642656 -419.680267  24.750 -1393.514884 -1401.976843 -1409.681398 -1298.644936
19192    gdb_19193                   CC1C2CCC1C2C       2.99214    1.939550    1.608320   0.1230   81.41 -0.2790  0.0931  0.3720   949.3058  0.202579 -313.068756 -313.061051 -313.060107 -313.100048  31.266 -2064.980262 -2079.698485 -2092.147009 -1918.002594
19193    gdb_19194                   CC1C2CCC1C2O       3.01426    1.982420    1.630870   1.5891   73.71 -0.2424  0.0722  0.3145   897.9359  0.178785 -348.992775 -348.985210 -348.984266 -349.024035  30.256 -1880.968268 -1893.996610 -1905.259141 -1747.085457
19194    gdb_19195                   CC1C2COC1C2C       3.16432    1.977050    1.635180   1.6676   74.29 -0.2323  0.0969  0.3292   904.7566  0.178324 -348.986509 -348.978962 -348.978018 -349.017812  29.860 -1877.036296 -1890.075933 -1901.338465 -1743.180469
19195    gdb_19196                   CC1C2COC1C2O       3.15168    2.060390    1.679140   0.8106   66.87 -0.2299  0.0680  0.2979   848.5912  0.154843 -384.911103 -384.903884 -384.902940 -384.942059  28.575 -1693.385120 -1704.852847 -1714.929386 -1572.426485
19196    gdb_19197                   CN1C2CCC1C2O       3.02815    2.155950    1.733470   1.6986   71.34 -0.1953  0.0739  0.2692   852.3270  0.166714 -365.018993 -365.011595 -365.010651 -365.049977  29.534 -1748.816127 -1761.060083 -1771.729618 -1621.137499
19197    gdb_19198                   OC1C2CCC1C2O       3.15172    2.034130    1.700170   2.0737   66.70 -0.2464  0.0731  0.3195   838.4001  0.155508 -384.922613 -384.915418 -384.914474 -384.953435  28.859 -1700.607748 -1712.090536 -1722.167075 -1579.565027
19198    gdb_19199                   OC1C2COC1C2O       3.32189    2.081650    1.730180   1.8534   59.23 -0.2400  0.0555  0.2955   793.6491  0.131778 -420.839468 -420.832757 -420.831813 -420.869905  26.934 -1512.100280 -1522.109048 -1530.999596 -1403.930906
19199    gdb_19200                 C1CC2C=CC1C=C2       2.72159    2.649110    2.633450   0.3475   74.37 -0.2264  0.0126  0.2390   724.0728  0.158102 -310.683550 -310.677678 -310.676734 -310.712937  25.500 -1823.945270 -1836.259506 -1846.336046 -1702.514121
19200    gdb_19201                 C1OC2C=CC1C=C2       2.80574    2.796870    2.724510   1.3296   67.46 -0.2278 -0.0058  0.2220   678.4632  0.133565 -346.597731 -346.592062 -346.591117 -346.626962  24.216 -1633.759842 -1644.423730 -1653.313650 -1525.345740
19201    gdb_19202                  C1CC2CCC1C=C2       2.56770    2.505460    2.458000   0.1606   77.15 -0.2360  0.0289  0.2650   779.2412  0.182253 -311.897592 -311.891276 -311.890332 -311.927571  26.783 -1957.915931 -1971.728659 -1982.991191 -1823.485306
19202    gdb_19203                  C1CC2OCC1C=C2       2.65392    2.610930    2.569950   1.5082   70.40 -0.2335  0.0153  0.2488   731.5965  0.157889 -347.816037 -347.809937 -347.808993 -347.845849  25.404 -1770.406202 -1782.576739 -1792.653278 -1648.985720
19203    gdb_19204                  C1OC2COC1C=C2       2.75450    2.711930    2.676840   1.1684   63.68 -0.2445 -0.0001  0.2444   685.6220  0.133537 -383.731391 -383.725537 -383.724593 -383.760985  23.999 -1580.956842 -1591.504014 -1600.394561 -1472.514502
19204    gdb_19205                  C1OC2OCC1C=C2       2.76627    2.716730    2.689960   2.2208   63.31 -0.2389  0.0054  0.2443   684.0649  0.133825 -383.739249 -383.733440 -383.732496 -383.768844  23.822 -1585.887808 -1596.463217 -1605.353765 -1477.446095
19205    gdb_19206                   C1CC2CCC1CC2       2.42716    2.337800    2.337590   0.0001   79.14 -0.2763  0.0677  0.3440   835.4928  0.205965 -313.107632 -313.100788 -313.099844 -313.138587  28.266 -2089.375302 -2104.633811 -2117.082334 -1942.186163
19206    gdb_19207                   C1CC2CCC1CO2       2.50868    2.462390    2.407270   1.5102   72.47 -0.2321  0.0703  0.3024   786.8025  0.181740 -349.028629 -349.021990 -349.021046 -349.059507  26.862 -1903.466975 -1917.076391 -1928.338922 -1769.344457
19207    gdb_19208                   C1CC2COC1CO2       2.60714    2.565230    2.493790   1.1405   65.84 -0.2402  0.0766  0.3168   739.0754  0.157650 -384.947598 -384.941271 -384.940327 -384.977961  25.368 -1716.286061 -1728.313526 -1738.390065 -1594.955313
19208    gdb_19209                   C1CC2OCC1CO2       2.60904    2.552420    2.528700   2.2488   65.52 -0.2462  0.0731  0.3193   737.7541  0.157832 -384.954945 -384.948587 -384.947643 -384.985722  25.202 -1720.896369 -1732.904382 -1742.980921 -1599.825410
19209    gdb_19210                   C1NC2COC1OC2       2.67524    2.605080    2.585770   1.8754   62.20 -0.2216  0.0674  0.2890   711.1142  0.146539 -400.991599 -400.985423 -400.984479 -401.021921  24.565 -1595.292913 -1606.525951 -1616.009495 -1480.313811
19210    gdb_19211                   C1OC2COC1CO2       2.72458    2.658920    2.597720   1.0308   58.93 -0.2548  0.0819  0.3367   691.8776  0.133721 -420.871693 -420.865663 -420.864719 -420.901830  23.699 -1532.321757 -1542.757859 -1551.648407 -1423.964131
19211    gdb_19212               C1CC23C1(CC2)CC3       2.60953    2.609140    2.177570   0.0002   77.18 -0.2136  0.0795  0.2930   799.5256  0.178374 -311.807010 -311.800051 -311.799107 -311.838003  28.508 -1901.074911 -1914.484151 -1925.746682 -1767.280580
19212    gdb_19213                 C1CC23CCC12CO3       2.76968    2.648150    2.234930   1.7222   69.87 -0.2286  0.0583  0.2869   754.1674  0.154629 -347.727678 -347.721022 -347.720077 -347.758202  26.910 -1714.960134 -1726.781776 -1736.857688 -1593.986439
19213    gdb_19214                 C1CC23COC12CO3       2.85448    2.762180    2.282050   1.3520   62.73 -0.2427  0.0349  0.2776   710.7354  0.131019 -383.643026 -383.636739 -383.635794 -383.673100  25.185 -1525.507009 -1535.782469 -1544.672389 -1417.365873
19214    gdb_19215               N=C1C(C#N)C2CN12       3.35976    2.009390    1.488030   2.5563   63.61 -0.2697 -0.0214  0.2483   821.3542  0.096492 -357.605813 -357.599170 -357.598226 -357.636864  24.536 -1329.694709 -1337.080489 -1344.192049 -1241.810818
19215    gdb_19216               O=C1C(C#C)C2CN12       3.38169    1.987520    1.481010   3.5336   63.84 -0.2495 -0.0208  0.2286   830.1043  0.094523 -361.400755 -361.393840 -361.392896 -361.431969  25.785 -1361.894078 -1369.109804 -1376.221363 -1274.472662
19216    gdb_19217               O=C1C(C#N)C2CN12       3.38628    2.014640    1.493400   3.8600   58.94 -0.2767 -0.0414  0.2354   804.9713  0.084192 -377.505235 -377.498687 -377.497743 -377.536260  23.725 -1278.852047 -1285.408888 -1291.927452 -1197.689405
19217    gdb_19218                 O=C1C2CC2C1C#C       3.15298    2.024240    1.448920   3.1826   68.36 -0.2381 -0.0173  0.2208   855.9070  0.106103 -345.356661 -345.349608 -345.348664 -345.387967  26.736 -1482.828867 -1490.847177 -1498.551733 -1389.087808
19218    gdb_19219                 O=C1C2CC2C1C#N       3.16047    2.052230    1.462060   5.0522   63.22 -0.2667 -0.0369  0.2298   830.3047  0.095857 -361.462993 -361.456320 -361.455375 -361.494103  24.617 -1400.948983 -1408.316566 -1415.427498 -1313.462306
19219    gdb_19220                 O=C1C2CN2C1C#C       3.24384    2.078270    1.475060   2.0688   65.25 -0.2450 -0.0321  0.2129   826.7906  0.094352 -361.390749 -361.383874 -361.382929 -361.421833  25.801 -1355.615223 -1362.856049 -1369.966981 -1268.112230
19220    gdb_19221                 O=C1C2CN2C1C#N       3.25546    2.106650    1.490450   3.5716   60.09 -0.2727 -0.0531  0.2197   801.3284  0.083977 -377.494337 -377.487818 -377.486874 -377.525243  23.766 -1272.013454 -1278.588493 -1285.107057 -1190.776139
19221    gdb_19222                 O=C1C2NC2C1C#C       3.22394    2.014750    1.441480   3.8176   65.14 -0.2366 -0.0275  0.2092   843.4631  0.094296 -361.386944 -361.379966 -361.379022 -361.418234  26.110 -1353.227551 -1360.403744 -1367.515303 -1265.853825
19222    gdb_19223                 O=C1C2NC2C1C#N       3.23168    2.047500    1.457540   6.2164   59.98 -0.2648 -0.0469  0.2179   816.5125  0.084044 -377.493135 -377.486539 -377.485594 -377.524216  24.000 -1271.259188 -1277.785909 -1284.303845 -1190.131687
19223    gdb_19224                 O=C1C2OC2C1C#C       3.27734    2.035040    1.461550   2.7598   61.25 -0.2444 -0.0404  0.2040   821.5727  0.081535 -381.267491 -381.260608 -381.259664 -381.298770  25.302 -1290.540657 -1296.887911 -1303.406474 -1209.897593
19224    gdb_19225                 N=C1C2CC2N1C=O       3.71992    1.968580    1.423360   4.6994   65.15 -0.2555 -0.0212  0.2342   844.9655  0.107783 -378.710436 -378.703616 -378.702672 -378.741698  25.150 -1407.274901 -1415.438166 -1423.142721 -1312.890018
19225    gdb_19226                 N=CN1C2CC2C1=O       3.59596    1.979630    1.419470   5.4011   65.73 -0.2440 -0.0184  0.2255   854.3125  0.107646 -378.707803 -378.700873 -378.699929 -378.739276  25.332 -1405.622670 -1413.716909 -1421.421464 -1311.370191
19226    gdb_19227                 O=CC1C2CN2C1=O       3.33244    2.050810    1.505780   2.2015   59.02 -0.2571 -0.0457  0.2115   808.8994  0.094578 -398.579126 -398.572263 -398.571319 -398.610624  24.571 -1337.147633 -1344.395362 -1351.506921 -1249.648405
19227    gdb_19228                 O=CN1C2CC2C1=O       3.61776    1.972810    1.413030   5.9564   60.81 -0.2598 -0.0345  0.2253   837.4993  0.095258 -398.607084 -398.600326 -398.599381 -398.638409  24.373 -1354.691530 -1362.005147 -1369.116079 -1267.083743
19228    gdb_19229                CC1C(C#N)C2CN12       3.17342    1.986160    1.563550   2.4673   67.84 -0.2547  0.0182  0.2729   852.0492  0.131243 -342.753627 -342.746280 -342.745335 -342.785168  27.466 -1570.710875 -1580.321176 -1589.211096 -1463.386129
19229    gdb_19230                  CC1C2CC2C1C#C       3.00993    1.974200    1.524240   0.8255   76.73 -0.2524  0.0488  0.3012   903.0240  0.153094 -310.608085 -310.600225 -310.599281 -310.639904  30.469 -1776.590303 -1787.657052 -1797.733591 -1656.685256
19230    gdb_19231                  CC1C2CC2C1C#N       3.01618    2.008540    1.543240   4.2009   71.41 -0.2792  0.0285  0.3078   876.0263  0.142923 -326.717050 -326.709565 -326.708621 -326.748696  28.322 -1696.362650 -1706.775534 -1716.259078 -1582.726418
19231    gdb_19232                  CC1C2CN2C1C#C       2.99904    2.073260    1.560690   1.7393   73.22 -0.2339  0.0293  0.2632   871.9133  0.141498 -326.644736 -326.637019 -326.636075 -326.676426  29.536 -1650.984964 -1661.252266 -1670.735810 -1537.376342
19232    gdb_19233                  CC1C2CN2C1C#N       3.00160    2.114050    1.582230   3.9120   67.90 -0.2560  0.0077  0.2637   845.1259  0.131158 -342.751413 -342.744038 -342.743094 -342.782957  27.496 -1569.321570 -1578.914300 -1587.804848 -1461.998706
19233    gdb_19234                  CC1C2NC2C1C#C       3.13774    1.957940    1.529910   2.0775   73.78 -0.2307  0.0498  0.2806   884.9130  0.141607 -326.645651 -326.637931 -326.636987 -326.677372  29.691 -1651.559135 -1661.824555 -1671.308098 -1537.969966
19234    gdb_19235                  CC1C2NC2C1C#N       3.13294    2.000370    1.551450   5.3941   68.46 -0.2487  0.0291  0.2779   856.9511  0.131414 -342.754519 -342.747177 -342.746233 -342.786057  27.553 -1571.270613 -1580.884051 -1589.774599 -1463.943984
19235    gdb_19236                  CC1C2OC2C1C#C       3.18993    1.979720    1.546290   1.9564   69.89 -0.2494  0.0421  0.2915   863.5835  0.128791 -346.529918 -346.522290 -346.521346 -346.561635  28.911 -1591.206574 -1600.641172 -1609.531720 -1484.352459
19236    gdb_19237                  CC1C2OC2C1C#N       3.18945    2.019670    1.566430   4.9832   64.64 -0.2762  0.0205  0.2967   836.4334  0.118586 -362.637604 -362.630352 -362.629407 -362.669138  26.776 -1510.176337 -1518.957698 -1527.254622 -1409.584762
19237    gdb_19238                  CN1C2CC2C1C#N       3.17562    2.082430    1.605490   3.4758   68.42 -0.2297  0.0120  0.2417   836.0193  0.130850 -342.744996 -342.737615 -342.736671 -342.776511  27.569 -1565.294845 -1574.883810 -1583.774358 -1457.953783
19238    gdb_19239                  NC1C2CN2C1C#N       3.03694    2.145210    1.607250   2.8492   64.67 -0.2469  0.0046  0.2515   817.4554  0.120505 -358.797952 -358.790767 -358.789823 -358.829284  27.005 -1449.921040 -1458.743817 -1467.041368 -1348.842518
19239    gdb_19240                  NC1C2NC2C1C#N       3.22296    2.012030    1.581170   4.6530   65.18 -0.2419  0.0261  0.2680   827.6956  0.120904 -358.802771 -358.795676 -358.794732 -358.834054  26.915 -1452.945006 -1461.824259 -1470.121810 -1351.835736
19240    gdb_19241                  NC1C2OC2C1C#N       3.25814    2.042810    1.597200   4.2818   61.42 -0.2510  0.0174  0.2684   807.4727  0.107951 -378.684829 -378.677786 -378.676841 -378.716157  26.224 -1391.206278 -1399.229608 -1406.933536 -1296.862810
19241    gdb_19242                  OC1C2CC2C1C#C       3.09897    2.053950    1.591610   1.5252   69.46 -0.2549  0.0369  0.2919   843.5877  0.129796 -346.535874 -346.528308 -346.527364 -346.567489  29.039 -1594.944018 -1604.417521 -1613.308069 -1488.025897
19242    gdb_19243                  OC1C2CC2C1C#N       3.23954    1.999720    1.580950   4.0424   64.67 -0.2763  0.0209  0.2972   828.5349  0.119431 -362.642952 -362.635753 -362.634809 -362.674418  26.959 -1513.532255 -1522.346874 -1530.644426 -1412.898009
19243    gdb_19244                  OC1C2CN2C1C#C       3.23158    2.070170    1.610130   1.4297   66.43 -0.2364  0.0197  0.2561   820.2440  0.117682 -362.570335 -362.562683 -362.561739 -362.602450  28.322 -1467.964434 -1476.494792 -1484.792343 -1367.737442
19244    gdb_19245                  OC1C2CN2C1C#N       3.20386    2.106140    1.620610   3.7173   61.36 -0.2591  0.0016  0.2607   798.3010  0.107685 -378.676036 -378.668988 -378.668044 -378.707318  26.102 -1385.688592 -1393.708784 -1401.413340 -1291.316258
19245    gdb_19246                  OC1C2NC2C1C#C       3.31823    1.977340    1.582440   2.8489   66.51 -0.2390  0.0451  0.2841   832.5025  0.118589 -362.574611 -362.567372 -362.566427 -362.605957  27.939 -1470.647663 -1479.437181 -1487.734105 -1369.938116
19246    gdb_19247                  OC1C2NC2C1C#N       3.31903    2.013830    1.601530   5.7601   61.29 -0.2613  0.0238  0.2851   806.1060  0.108421 -378.682709 -378.675874 -378.674929 -378.713838  25.741 -1389.875959 -1398.029811 -1405.733739 -1295.407617
19247    gdb_19248                  OC1C2OC2C1C#C       3.32935    2.022840    1.603680   1.9173   62.70 -0.2495  0.0360  0.2855   810.3188  0.105610 -382.456693 -382.449472 -382.448528 -382.488130  27.304 -1408.923995 -1416.836256 -1424.540811 -1315.009115
19248    gdb_19249                  OC1C2OC2C1C#N       3.33567    2.053820    1.618430   4.9247   57.58 -0.2765  0.0141  0.2906   785.8320  0.095430 -398.563441 -398.556631 -398.555687 -398.594647  25.110 -1327.305154 -1334.586141 -1341.697701 -1239.622694
19249    gdb_19250                CC1C(C=O)C2CN12       3.16453    2.000520    1.549830   1.6839   68.02 -0.2348 -0.0262  0.2086   863.1733  0.141269 -363.821916 -363.814151 -363.813206 -363.854595  28.400 -1625.491156 -1635.727710 -1645.210626 -1512.247117
19250    gdb_19251                  CC1C2CC2C1C=O       2.81409    2.149060    1.652340   2.6239   71.49 -0.2379 -0.0202  0.2177   863.4848  0.153207 -347.783803 -347.775958 -347.775014 -347.816233  29.194 -1750.179077 -1761.254611 -1771.331150 -1630.401414
19251    gdb_19252                  CC1C2CC2N1C=O       3.47882    1.875490    1.418730   4.0833   70.14 -0.2317  0.0299  0.2616   900.9617  0.142216 -363.851428 -363.843858 -363.842914 -363.883430  28.214 -1644.010202 -1654.369120 -1663.852664 -1530.341339
19252    gdb_19253                  CC1C2CN2C1C=O       3.10795    2.030360    1.523550   1.9125   67.27 -0.2428 -0.0320  0.2108   868.4806  0.141311 -363.820545 -363.812843 -363.811899 -363.852721  28.387 -1624.630841 -1634.906929 -1644.390472 -1511.071165
19253    gdb_19254                  CC1C2NC2C1C=O       3.21791    1.822170    1.421010   4.0093   68.34 -0.2270 -0.0203  0.2067   910.9174  0.141850 -363.823259 -363.815561 -363.814617 -363.855738  28.472 -1626.333901 -1636.612498 -1646.096042 -1512.964360
19254    gdb_19255                  CC1C2OC2C1C=O       3.25785    1.828650    1.424490   3.1129   64.52 -0.2426 -0.0285  0.2141   893.9561  0.128978 -383.706662 -383.699039 -383.698095 -383.739088  27.737 -1565.439172 -1574.876280 -1583.766828 -1458.773937
19255    gdb_19256                  CN1C2CC2C1C=O       3.26621    1.821330    1.411410   2.9079   69.11 -0.2182 -0.0337  0.1845   913.6089  0.141221 -363.811661 -363.803949 -363.803005 -363.843944  28.532 -1619.056051 -1629.325863 -1638.809407 -1505.563518
19256    gdb_19257                  OC1C2CC2C1C=O       2.95491    2.236210    1.754910   3.2065   64.04 -0.2505 -0.0388  0.2117   798.4748  0.130635 -383.714898 -383.707808 -383.706864 -383.746065  27.173 -1570.607336 -1580.378906 -1589.269454 -1463.152068
19257    gdb_19258                  OC1C2CN2C1C=O       2.97647    2.313790    1.773210   1.4288   60.67 -0.2556 -0.0571  0.1985   774.1138  0.118902 -399.748100 -399.741082 -399.740138 -399.779304  26.395 -1442.837719 -1451.765289 -1460.062841 -1341.783042
19258    gdb_19259                  OC1C2NC2C1C=O       3.04548    2.243990    1.757830   4.3712   61.05 -0.2357 -0.0307  0.2050   780.7186  0.118670 -399.751242 -399.744139 -399.743195 -399.782615  26.634 -1444.809352 -1453.683584 -1461.981136 -1343.860724
19259    gdb_19260                  OC1C2OC2C1C=O       3.06811    2.302190    1.798030   3.9814   57.41 -0.2551 -0.0406  0.2145   756.3043  0.105929 -419.634326 -419.627372 -419.626428 -419.665538  25.782 -1383.714448 -1391.793627 -1399.498182 -1289.402356
19260    gdb_19261                CN=C1C(O)C2CN12       3.42844    1.908420    1.407380   3.8198   68.09 -0.2376  0.0042  0.2417   899.7850  0.129851 -379.862855 -379.855029 -379.854085 -379.894901  28.676 -1502.576576 -1511.885672 -1520.776219 -1395.312697
19261    gdb_19262                  CCC1C2CC2C1=O       3.22451    1.793050    1.319640   3.0938   72.03 -0.2346 -0.0093  0.2253   973.3220  0.153616 -347.800415 -347.792600 -347.791655 -347.832718  29.300 -1760.603256 -1771.697615 -1781.773527 -1640.745900
19262    gdb_19263                  CCC1C2CN2C1=O       3.43547    1.779140    1.345700   3.7753   67.73 -0.2440 -0.0117  0.2323   945.7127  0.142161 -363.846682 -363.839032 -363.838088 -363.878790  28.337 -1641.032044 -1651.340762 -1660.824305 -1527.429697
19263    gdb_19264                  CCC1C2NC2C1=O       3.22305    1.835440    1.339200   3.5793   68.58 -0.2339 -0.0181  0.2158   947.4774  0.141870 -363.833720 -363.825982 -363.825038 -363.865988  28.662 -1632.898272 -1643.151769 -1652.635313 -1519.396327
19264    gdb_19265                  CCC1C2OC2C1=O       3.25292    1.854540    1.352060   2.6991   64.60 -0.2418 -0.0302  0.2116   925.6745  0.129115 -383.714688 -383.707048 -383.706104 -383.746933  27.866 -1570.475559 -1579.902000 -1588.792547 -1463.696745
19265    gdb_19266                  CCC1N2CC2C1=O       3.29983    1.746950    1.292580   2.1524   68.88 -0.2414 -0.0224  0.2189   969.0649  0.141798 -363.836305 -363.828625 -363.827681 -363.868536  28.449 -1634.520383 -1644.810276 -1654.293819 -1520.995220
19266    gdb_19267                  CCN1C2CC2C1=O       2.93268    2.037870    1.470810   3.6852   68.98 -0.2314  0.0176  0.2490   903.6970  0.142276 -363.856474 -363.848793 -363.847849 -363.888923  28.353 -1647.176612 -1657.465877 -1666.949421 -1533.788246
19267    gdb_19268                  CNC1C2NC2C1=O       3.27089    1.803670    1.320380   4.3511   65.87 -0.2195 -0.0209  0.1986   940.1193  0.130658 -379.869811 -379.862178 -379.861234 -379.902021  27.951 -1506.941528 -1516.371733 -1525.262281 -1399.780561
19268    gdb_19269                  CNC1C2OC2C1=O       3.34191    1.805780    1.329500   3.2936   62.04 -0.2256 -0.0331  0.1925   921.4942  0.117847 -399.749789 -399.742238 -399.741294 -399.781997  27.189 -1443.897581 -1452.490690 -1460.788241 -1343.472924
19269    gdb_19270                  COC1C2CC2C1=O       3.20825    1.965710    1.399970   2.2852   65.64 -0.2239 -0.0166  0.2073   901.4625  0.129638 -383.714213 -383.706576 -383.705632 -383.746467  27.687 -1570.177493 -1579.605815 -1588.496363 -1463.404326
19270    gdb_19271                  COC1C2CN2C1=N       3.39472    1.898540    1.394910   3.2960   66.24 -0.2369 -0.0010  0.2359   903.8174  0.130300 -379.857087 -379.849482 -379.848538 -379.889421  27.586 -1498.957104 -1508.404879 -1517.295427 -1391.873948
19271    gdb_19272                  COC1C2CN2C1=O       3.44173    1.929770    1.422090   2.9144   61.39 -0.2368 -0.0204  0.2164   877.4942  0.118078 -399.758416 -399.750924 -399.749980 -399.790536  26.776 -1449.311102 -1457.941233 -1466.238784 -1348.831223
19272    gdb_19273                  COC1C2NC2C1=O       3.29094    1.944090    1.388080   3.1268   62.28 -0.2242 -0.0261  0.1981   890.4656  0.117710 -399.742623 -399.735042 -399.734098 -399.774923  27.091 -1439.400852 -1447.975135 -1456.272686 -1339.033925
19273    gdb_19274                  COC1C2OC2C1=O       3.33163    1.961630    1.401310   2.6129   58.33 -0.2324 -0.0379  0.1945   869.3372  0.104977 -419.622903 -419.615426 -419.614482 -419.655171  26.276 -1376.546413 -1384.297404 -1392.001960 -1282.896970
19274    gdb_19275                  OCC1C2CC2C1=O       3.39202    1.836760    1.365590   3.7833   64.62 -0.2478 -0.0227  0.2251   904.4117  0.130673 -383.722030 -383.714680 -383.713736 -383.753784  27.610 -1575.082731 -1584.691148 -1593.581696 -1467.995810
19275    gdb_19276                  OCC1C2CN2C1=O       3.58525    1.832880    1.393670   3.4733   60.44 -0.2537 -0.0238  0.2298   876.5842  0.119140 -399.767680 -399.760466 -399.759522 -399.799337  26.671 -1455.124345 -1463.928924 -1472.226475 -1354.353930
19276    gdb_19277                  OCC1C2NC2C1=O       3.38358    1.869740    1.377800   4.3749   61.14 -0.2444 -0.0303  0.2141   882.8979  0.118807 -399.754974 -399.747641 -399.746697 -399.786815  27.093 -1447.151216 -1455.881121 -1464.178672 -1346.496262
19277    gdb_19278                  OCC1C2OC2C1=O       3.41453    1.889480    1.390840   3.0758   57.27 -0.2540 -0.0422  0.2117   861.5811  0.106052 -419.635464 -419.628232 -419.627288 -419.667277  26.286 -1384.428554 -1392.333284 -1400.037840 -1290.493594
19278    gdb_19279                  OCC1N2CC2C1=O       3.36482    1.756860    1.299200   2.6311   61.63 -0.2505 -0.0314  0.2191   917.0134  0.118514 -399.756113 -399.748759 -399.747815 -399.788077  27.030 -1447.865948 -1456.582676 -1464.880227 -1347.288178
19279    gdb_19280                 CC1C(CO)C2CN12       3.31987    1.718830    1.371550   2.5581   70.37 -0.2268  0.0688  0.2956   957.7297  0.165609 -365.007524 -364.999347 -364.998403 -365.039880  30.844 -1741.619227 -1753.374353 -1764.043888 -1614.801540
19280    gdb_19281                   CC1C2CC2C1CO       3.18968    1.717720    1.356710   1.1172   74.09 -0.2504  0.0752  0.3256   982.9183  0.177215 -348.969269 -348.960969 -348.960025 -349.001642  31.727 -1866.218041 -1878.785164 -1890.047695 -1733.033648
19281    gdb_19282                   CC1C2CN2C1CO       3.08637    1.774250    1.363440   2.5435   70.16 -0.2385  0.0674  0.3059   965.5232  0.165981 -365.008283 -365.000221 -364.999277 -365.040589  30.598 -1742.095506 -1753.922796 -1764.592331 -1615.246444
19282    gdb_19283                   CC1C2NC2C1CO       3.24024    1.754220    1.384430   1.3861   70.86 -0.2253  0.0789  0.3042   953.3225  0.165757 -365.009490 -365.001308 -365.000364 -365.041814  30.956 -1742.852909 -1754.604898 -1765.274433 -1616.015143
19283    gdb_19284                   CC1C2OC2C1CO       3.28611    1.771510    1.395410   0.8606   66.95 -0.2497  0.0722  0.3219   931.6315  0.152935 -384.893803 -384.885719 -384.884775 -384.926112  30.179 -1682.529214 -1693.454146 -1703.530685 -1562.419599
19284    gdb_19285                 CCC1C(O)C2CN12       3.14943    1.777110    1.385090   1.8303   70.67 -0.2295  0.0625  0.2921   966.4012  0.165319 -365.013508 -365.005262 -365.004317 -365.046194  30.897 -1745.374240 -1757.086068 -1767.754976 -1618.763632
19285    gdb_19286                   CCC1C2CC2C1C       2.95407    1.688170    1.305150   0.2469   81.26 -0.2487  0.0866  0.3352  1060.6312  0.200534 -313.048533 -313.039947 -313.039003 -313.081336  33.021 -2052.290147 -2066.455535 -2078.904059 -1906.260645
19286    gdb_19287                   CCC1C2CC2C1O       3.29695    1.694670    1.362950   1.3289   74.27 -0.2472  0.0604  0.3075   993.0171  0.177008 -348.975512 -348.967170 -348.966225 -349.008146  31.768 -1870.135580 -1882.676347 -1893.938251 -1737.114967
19287    gdb_19288                   CCC1C2NC2C1O       3.40159    1.737110    1.407350   2.6455   70.59 -0.2365  0.0734  0.3099   954.7739  0.166299 -365.018734 -365.010874 -365.009930 -365.050754  30.368 -1748.653602 -1760.607649 -1771.277184 -1621.625073
19288    gdb_19289                   CCC1C2OC2C1C       3.19941    1.707130    1.347560   1.7157   74.04 -0.2475  0.0848  0.3322  1001.4985  0.176261 -348.971930 -348.963587 -348.962643 -349.004528  31.513 -1867.887843 -1880.427982 -1891.690514 -1734.844639
19289    gdb_19290                   CCC1C2OC2C1O       3.41985    1.757690    1.414760   1.8163   66.73 -0.2497  0.0733  0.3230   935.0007  0.153361 -384.900922 -384.893104 -384.892160 -384.932976  29.729 -1686.996451 -1698.088300 -1708.164839 -1566.726821
19290    gdb_19291                   COC1C2CC2C1C       3.16522    1.816530    1.413730   1.0878   74.88 -0.2407  0.0815  0.3222   971.2043  0.176585 -348.966458 -348.958048 -348.957103 -348.999168  31.387 -1864.454113 -1876.952210 -1888.214114 -1731.481191
19291    gdb_19292                   COC1C2CC2C1O       3.37777    1.861130    1.476630   1.3372   67.45 -0.2421  0.0729  0.3150   908.4314  0.153564 -384.895555 -384.887573 -384.886629 -384.927893  29.823 -1683.628610 -1694.617547 -1704.694087 -1563.537192
19292    gdb_19293                   COC1C2CN2C1C       3.30451    1.816760    1.432770   1.7470   71.16 -0.2292  0.0753  0.3045   944.9600  0.165118 -365.004313 -364.996108 -364.995164 -365.036790  30.436 -1739.604295 -1751.341851 -1762.011387 -1612.862537
19293    gdb_19294                   COC1C2NC2C1C       3.29281    1.799920    1.416750   2.1170   71.74 -0.2248  0.0769  0.3017   953.5451  0.165087 -365.002400 -364.994152 -364.993208 -365.034951  30.587 -1738.403870 -1750.114443 -1760.783979 -1611.708548
19294    gdb_19295                   COC1C2NC2C1O       3.52068    1.868850    1.500420   2.4270   64.23 -0.2288  0.0704  0.2992   882.8332  0.142376 -400.933087 -400.925484 -400.924540 -400.964855  28.665 -1558.576106 -1568.913690 -1578.397233 -1444.504383
19295    gdb_19296                   COC1C2OC2C1C       3.34805    1.812260    1.426560   2.6927   67.75 -0.2421  0.0796  0.3217   932.8812  0.152261 -384.886451 -384.878284 -384.877339 -384.919007  29.833 -1677.915768 -1688.788616 -1698.864528 -1557.961147
19296    gdb_19297                   COC1C2OC2C1O       3.55892    1.889170    1.510380   2.2741   60.35 -0.2381  0.0755  0.3136   863.0590  0.129352 -420.814877 -420.807282 -420.806338 -420.846725  28.083 -1496.669206 -1506.123256 -1515.013804 -1389.385247
19297    gdb_19298                 OCC1C(O)C2CN12       3.19592    1.822510    1.407850   3.3647   63.43 -0.2440  0.0514  0.2955   907.7150  0.142254 -400.934199 -400.926334 -400.925390 -400.966416  29.405 -1559.273896 -1569.447072 -1578.930616 -1445.483924
19298    gdb_19299                   OCC1C2CC2C1O       3.49519    1.791700    1.452560   2.2051   66.89 -0.2414  0.0603  0.3017   905.1164  0.154586 -384.899676 -384.892053 -384.891109 -384.931306  29.678 -1686.214574 -1697.428788 -1707.505327 -1565.678881
19299    gdb_19300                   OCC1C2NC2C1O       3.51492    1.829660    1.480180   3.9320   62.99 -0.2380  0.0649  0.3029   875.9994  0.143738 -400.942461 -400.935206 -400.934262 -400.973835  28.295 -1564.458376 -1575.014332 -1584.497876 -1450.139414
19300    gdb_19301                   OCC1C2OC2C1O       3.53507    1.848530    1.485330   2.5862   59.21 -0.2532  0.0577  0.3109   857.7852  0.130732 -420.824100 -420.816868 -420.815924 -420.855531  27.707 -1502.456721 -1512.138558 -1521.029105 -1394.911091
19301    gdb_19302                   C1CC1CCC2CC2       6.10180    0.805040    0.801100   0.1708   82.53 -0.2631  0.0955  0.3586  1528.7728  0.200638 -313.046695 -313.037960 -313.037015 -313.080771  32.742 -2051.136786 -2065.208675 -2077.656571 -1905.906103
19302    gdb_19303                 C(CC1CO1)C1CC1       7.50730    0.795830    0.762820   1.6775   75.86 -0.2619  0.0977  0.3595  1511.7575  0.176693 -348.969625 -348.961119 -348.960175 -349.003646  30.987 -1866.441434 -1878.879290 -1890.141822 -1734.291176
19303    gdb_19304                 C(CC1CO1)C1CO1       6.49941    0.844210    0.841860   2.3167   68.73 -0.2643  0.0978  0.3621  1387.6526  0.152748 -384.892199 -384.883945 -384.883001 -384.926146  29.221 -1681.522690 -1692.340945 -1702.417484 -1562.440934
19304    gdb_19305                   C1CC1CCN2CC2       6.38925    0.837650    0.835500   0.9939   79.53 -0.2294  0.0913  0.3207  1457.9750  0.188968 -329.080376 -329.071849 -329.070905 -329.114192  31.638 -1923.667745 -1936.980976 -1948.836504 -1784.651284
19305    gdb_19306                 C(CN1CC1)C1CO1       7.73956    0.835040    0.797830   2.0761   72.95 -0.2338  0.0921  0.3259  1436.1340  0.164960 -365.003101 -364.994793 -364.993849 -365.036889  29.895 -1738.843754 -1750.516677 -1761.186212 -1612.924661
19306    gdb_19307                   C1CN1CCN2CC2       6.66967    0.876140    0.870810   1.6262   76.50 -0.2296  0.0863  0.3159  1387.9450  0.177235 -345.113538 -345.105206 -345.104262 -345.147134  30.554 -1795.873027 -1808.419442 -1819.681974 -1663.095888
19307    gdb_19308                   C1CC1COC2CC2       6.29562    0.895070    0.889000   0.9062   76.21 -0.2417  0.0937  0.3354  1384.1161  0.176404 -348.963534 -348.955046 -348.954102 -348.997548  31.231 -1862.619277 -1875.068428 -1886.330960 -1730.464627
19308    gdb_19309                 C(OC1CC1)C1CN1       7.55328    0.882180    0.842300   2.4840   73.07 -0.2440  0.0810  0.3250  1389.6730  0.165199 -365.002847 -364.994511 -364.993567 -365.036820  30.208 -1738.684367 -1750.339719 -1761.009255 -1612.881363
19309    gdb_19310                 C(OC1CC1)C1CO1       4.63040    1.280550    1.083270   1.3784   68.40 -0.2382  0.0882  0.3264  1107.8647  0.152444 -384.883332 -384.875161 -384.874217 -384.917038  29.512 -1675.958567 -1686.828906 -1696.905445 -1556.725582
19310    gdb_19311                  C1CC1C#CC2CC2       7.36614    0.795470    0.782740   0.1934   84.75 -0.2245  0.0511  0.2757  1510.4323  0.153920 -310.616870 -310.608619 -310.607675 -310.650999  30.095 -1782.102970 -1792.924362 -1803.000902 -1663.647468
19311    gdb_19312                  C1CC1C#CC1CN1       7.15568    0.807990    0.799710   2.1341   81.04 -0.2281  0.0349  0.2630  1460.9294  0.142750 -326.656009 -326.647880 -326.646936 -326.690485  29.088 -1658.058873 -1668.067642 -1677.551185 -1546.198491
19312    gdb_19313                  C1CC1C#CC1CO1       7.09024    0.807280    0.803170   2.2213   77.09 -0.2387  0.0249  0.2636  1441.1948  0.129785 -346.534819 -346.526805 -346.525861 -346.568875  28.361 -1594.281996 -1603.474375 -1612.364923 -1488.895624
19313    gdb_19314                  C1NC1C#CC1CN1       7.03674    0.811950    0.807820   2.1101   77.47 -0.2301  0.0245  0.2546  1430.9986  0.131530 -342.692151 -342.684197 -342.683253 -342.726303  28.088 -1532.134132 -1541.363534 -1550.254082 -1426.447811
19314    gdb_19315                  C1NC1C#CC1CO1       7.25524    0.805550    0.802150   2.0042   73.48 -0.2445  0.0147  0.2593  1420.4514  0.118517 -362.570889 -362.563017 -362.562073 -362.605037  27.369 -1468.312074 -1476.704380 -1485.001931 -1369.360807
19315    gdb_19316                  C1OC1C#CC1CO1       7.34877    0.809100    0.805650   0.6761   69.47 -0.2554  0.0008  0.2561  1392.0610  0.105704 -382.451474 -382.443718 -382.442774 -382.485300  26.592 -1405.649025 -1413.225569 -1420.930125 -1313.233265
19316    gdb_19317                C#CC12CC1C1CC21       4.76210    1.675930    1.483850   0.9143   75.76 -0.2064  0.0365  0.2429   876.4055  0.129855 -309.362909 -309.356031 -309.355087 -309.393503  28.009 -1623.082776 -1632.988634 -1641.879181 -1515.779992
19317    gdb_19318                C#CC12CC1C1CN21       4.74581    1.749610    1.535600   1.9608   72.61 -0.2206  0.0222  0.2428   842.1467  0.118022 -325.399177 -325.392450 -325.391506 -325.429666  27.067 -1497.237102 -1506.348532 -1514.646084 -1396.245803
19318    gdb_19319                C#CC12CC1C1NC21       4.91331    1.686650    1.500960   1.7095   72.35 -0.2085  0.0342  0.2427   851.8100  0.118381 -325.403211 -325.396504 -325.395559 -325.433687  27.161 -1499.768473 -1508.892454 -1517.189378 -1398.769017
19319    gdb_19320                C#CC12CC1C1OC21       4.99590    1.693190    1.509190   1.4352   68.32 -0.2249  0.0250  0.2499   832.7606  0.105719 -345.287896 -345.281298 -345.280354 -345.318327  26.347 -1439.678211 -1447.982038 -1455.686593 -1345.388081
19320    gdb_19321                C#CC12CC1N1CC21       4.99860    1.681730    1.491270   1.2774   72.20 -0.2185  0.0275  0.2460   855.2104  0.118157 -325.400184 -325.393452 -325.392508 -325.430695  27.033 -1497.869003 -1506.977296 -1515.274848 -1396.891510
19321    gdb_19322                C#CC12CN1C1CC21       4.94352    1.721250    1.518030   1.6318   72.05 -0.2214  0.0163  0.2377   846.8849  0.118082 -325.398727 -325.392013 -325.391069 -325.429209  27.027 -1496.954722 -1506.074311 -1514.371862 -1395.959031
19322    gdb_19323                C#CC12NC1C1CC21       5.07094    1.672950    1.500650   1.3346   72.64 -0.2077  0.0251  0.2329   854.6078  0.118425 -325.403374 -325.396689 -325.395745 -325.433827  27.071 -1499.870757 -1509.008543 -1517.306094 -1398.856868
19323    gdb_19324                C#CC12NC1C1NC21       5.15266    1.685140    1.505560   2.6145   69.41 -0.2058  0.0219  0.2277   835.0217  0.106506 -341.433028 -341.426428 -341.425484 -341.463445  26.438 -1369.874737 -1378.176681 -1385.881237 -1275.215632
19324    gdb_19325                C#CC12NC1C1OC21       5.24214    1.692450    1.513610   2.9515   65.37 -0.2225  0.0132  0.2356   815.9795  0.093902 -361.317712 -361.311228 -361.310284 -361.348082  25.595 -1309.783848 -1317.270030 -1324.381590 -1221.832814
19325    gdb_19326                C#CC12OC1C1CC21       5.21585    1.679860    1.512120   1.9033   68.41 -0.2304  0.0105  0.2409   838.2130  0.105664 -345.286036 -345.279471 -345.278527 -345.316429  26.266 -1438.511044 -1446.835579 -1454.540134 -1344.197069
19326    gdb_19327                C#CC12OC1C1NC21       5.31731    1.690380    1.515590   3.3315   65.16 -0.2282  0.0075  0.2357   819.3403  0.093813 -361.315478 -361.309011 -361.308066 -361.345827  25.588 -1308.381993 -1315.878843 -1322.989775 -1220.417781
19327    gdb_19328                C#CC12OC1C1OC21       5.41316    1.697610    1.522650   3.1165   61.24 -0.2473 -0.0017  0.2456   800.7402  0.081167 -381.198712 -381.192351 -381.191407 -381.229025  24.768 -1247.381215 -1254.056029 -1260.574592 -1166.131978
19328    gdb_19329                N#CC12CC1C1CC21       4.77923    1.690620    1.496630   4.4489   69.76 -0.2345  0.0150  0.2495   849.7115  0.119886 -325.470754 -325.464302 -325.463358 -325.501143  25.646 -1542.152313 -1551.436309 -1559.733860 -1441.098264
19329    gdb_19330                N#CC12CC1C1CN21       4.76076    1.765860    1.549360   5.2215   66.57 -0.2491 -0.0008  0.2483   816.0576  0.107944 -341.505050 -341.498727 -341.497783 -341.535340  24.802 -1415.069191 -1423.544955 -1431.249510 -1320.330392
19330    gdb_19331                N#CC12CC1C1NC21       4.93071    1.702140    1.514440   4.4533   66.41 -0.2342  0.0129  0.2471   825.0042  0.108358 -341.510895 -341.504610 -341.503666 -341.541167  24.814 -1418.736981 -1427.236590 -1434.941146 -1323.986887
19331    gdb_19332                N#CC12CC1C1OC21       5.01592    1.707610    1.522070   3.4575   62.50 -0.2580  0.0032  0.2611   806.4374  0.095671 -361.394555 -361.388373 -361.387429 -361.424787  24.021 -1358.003522 -1365.679212 -1372.790772 -1269.965892
19332    gdb_19333                N#CC12CC1N1CC21       5.01711    1.695780    1.503630   3.9206   66.38 -0.2464  0.0051  0.2515   828.8537  0.108116 -341.506618 -341.500298 -341.499354 -341.536929  24.734 -1416.053125 -1424.530771 -1432.235327 -1321.327504
19333    gdb_19334                N#CC12CN1C1CC21       4.96050    1.735890    1.530220   4.6443   66.14 -0.2494 -0.0060  0.2434   821.2367  0.107867 -341.503931 -341.497601 -341.496657 -341.534227  24.837 -1414.367008 -1422.838379 -1430.542935 -1319.631974
19334    gdb_19335                N#CC12NC1C1CC21       5.08703    1.687710    1.513800   3.5351   66.76 -0.2346  0.0027  0.2372   828.2000  0.108299 -341.508719 -341.502435 -341.501491 -341.538978  24.809 -1417.371521 -1425.871758 -1433.576313 -1322.613269
19335    gdb_19336                N#CC12NC1C1NC21       5.16942    1.700750    1.519410   3.9348   63.59 -0.2302 -0.0006  0.2296   808.4553  0.096348 -357.538173 -357.531974 -357.531030 -357.568397  24.188 -1287.250000 -1294.914395 -1302.025954 -1198.847159
19336    gdb_19337                N#CC12NC1C1OC21       5.26243    1.706760    1.526760   3.2209   59.68 -0.2522 -0.0099  0.2423   789.9375  0.083727 -377.421908 -377.415820 -377.414876 -377.452089  23.357 -1226.563604 -1233.409100 -1239.927664 -1144.871345
19337    gdb_19338                N#CC12OC1C1CC21       5.24009    1.692340    1.524580   4.3104   62.63 -0.2587 -0.0135  0.2451   812.5481  0.095412 -361.389418 -361.383223 -361.382279 -361.419633  24.125 -1354.780008 -1362.447541 -1369.559100 -1266.731711
19338    gdb_19339                N#CC12OC1C1NC21       5.34091    1.703650    1.528560   4.9489   59.45 -0.2509 -0.0166  0.2342   793.5491  0.083539 -377.418623 -377.412525 -377.411581 -377.448796  23.457 -1224.502237 -1231.341458 -1237.860021 -1142.804958
19339    gdb_19340                N#CC12OC1C1OC21       5.44231    1.709470    1.534990   3.9540   55.64 -0.2821 -0.0264  0.2557   775.4534  0.070907 -397.300813 -397.294823 -397.293879 -397.330946  22.625 -1162.846341 -1168.864779 -1174.790347 -1087.861525
19340    gdb_19341                O=CC12CC1C1CC21       4.06096    1.832400    1.515610   3.2701   70.42 -0.2236 -0.0157  0.2079   852.0211  0.130462 -346.547035 -346.540350 -346.539406 -346.577742  26.403 -1601.947646 -1611.973985 -1620.864532 -1494.459747
19341    gdb_19342                O=CC12CC1C1CN21       5.09596    1.694720    1.524280   3.2762   66.36 -0.2365 -0.0317  0.2048   834.2338  0.118543 -362.582853 -362.576241 -362.575297 -362.613484  25.613 -1475.819592 -1485.002559 -1493.300110 -1374.661376
19342    gdb_19343                O=CC12CC1C1NC21       4.19665    1.837410    1.530840   2.8675   66.78 -0.2225 -0.0176  0.2049   828.4938  0.118864 -362.586934 -362.580378 -362.579434 -362.617577  25.626 -1478.380456 -1487.598563 -1495.896115 -1377.229770
19343    gdb_19344                O=CC12CC1C1OC21       4.27418    1.840510    1.537860   2.8035   62.61 -0.2454 -0.0255  0.2198   810.4715  0.106127 -382.470205 -382.463734 -382.462789 -382.500843  24.856 -1417.402896 -1425.785789 -1433.489717 -1322.986637
19344    gdb_19345                O=CC12CC1N1CC21       4.24383    1.835930    1.522150   3.2521   66.85 -0.2363 -0.0248  0.2114   831.6701  0.118682 -362.582966 -362.576388 -362.575444 -362.613625  25.532 -1475.890500 -1485.094802 -1493.392354 -1374.749855
19345    gdb_19346                O=CC12CN1C1CC21       5.33750    1.666490    1.506260   3.7928   66.01 -0.2364 -0.0420  0.1944   840.9032  0.118303 -362.576950 -362.570270 -362.569326 -362.607730  25.720 -1472.115406 -1481.255702 -1489.553254 -1371.050689
19346    gdb_19347                O=CC12NC1C1CC21       5.49959    1.643680    1.507800   2.8161   67.09 -0.2209 -0.0347  0.1862   840.5454  0.118937 -362.586347 -362.579824 -362.578880 -362.616821  25.537 -1478.012108 -1487.250923 -1495.548475 -1376.755374
19347    gdb_19348                O=CC12NC1C1NC21       4.36456    1.828500    1.530420   2.8945   64.17 -0.2204 -0.0307  0.1897   813.5079  0.106836 -378.615231 -378.608782 -378.607838 -378.645808  24.960 -1347.532907 -1355.928977 -1363.633533 -1252.718180
19348    gdb_19349                O=CC12NC1C1OC21       4.44475    1.832900    1.537410   3.1593   59.98 -0.2437 -0.0382  0.2054   795.4051  0.094153 -398.498517 -398.492156 -398.491212 -398.529086  24.163 -1286.564760 -1294.127498 -1301.239058 -1198.482577
19349    gdb_19350                O=CC12OC1C1CC21       5.55627    1.631040    1.497980   3.9405   62.67 -0.2441 -0.0446  0.1995   834.6494  0.105687 -382.462239 -382.455662 -382.454717 -382.493015  25.029 -1412.404160 -1420.720537 -1428.424465 -1318.074497
19350    gdb_19351                O=CC12OC1C1NC21       5.68616    1.636760    1.498270   5.0208   59.27 -0.2378 -0.0472  0.1906   816.4162  0.093798 -398.491058 -398.484565 -398.483621 -398.521818  24.381 -1281.884170 -1289.364078 -1296.475637 -1193.921841
19351    gdb_19352                O=CC12OC1C1OC21       4.59667    1.825140    1.543370   2.7901   55.41 -0.2637 -0.0512  0.2125   781.6903  0.081404 -418.379152 -418.372851 -418.371907 -418.409735  23.478 -1223.933087 -1230.644923 -1237.163486 -1142.597253
19352    gdb_19353                 CCC12CC1C1CC21       3.94538    1.618070    1.431430   0.3684   78.03 -0.2033  0.0844  0.2877   975.9720  0.177255 -311.802824 -311.795197 -311.794253 -311.834488  30.424 -1898.448158 -1911.438222 -1922.700754 -1765.074885
19353    gdb_19354                 CCC12CC1C1CN21       3.86677    1.735240    1.503140   1.3059   74.80 -0.2165  0.0730  0.2896   928.8111  0.165547 -327.844122 -327.836614 -327.835670 -327.875732  29.555 -1775.758854 -1787.934411 -1798.603946 -1648.729069
19354    gdb_19355                 CCC12CC1C1NC21       4.07137    1.622050    1.445790   1.6514   74.73 -0.2028  0.0793  0.2821   952.3681  0.165671 -327.842951 -327.835456 -327.834512 -327.874553  29.654 -1775.024041 -1787.207755 -1797.877291 -1647.989236
19355    gdb_19356                 CCC12CC1C1OC21       4.14817    1.624720    1.452680   1.9395   70.66 -0.2257  0.0648  0.2906   933.4171  0.152991 -347.728005 -347.720603 -347.719659 -347.759589  28.885 -1715.165330 -1726.518850 -1736.595389 -1594.856794
19356    gdb_19357                 CCC12CC1N1CC21       4.13499    1.609330    1.437170   1.6478   74.52 -0.2166  0.0704  0.2870   956.3616  0.165618 -327.841248 -327.833749 -327.832805 -327.872900  29.467 -1773.955393 -1786.136598 -1796.806133 -1646.951964
19357    gdb_19358                 CCC12CN1C1CC21       3.86808    1.791350    1.537720   1.4815   74.18 -0.2156  0.0764  0.2920   912.9446  0.165499 -327.843055 -327.835561 -327.834617 -327.874645  29.584 -1775.089302 -1787.273644 -1797.943179 -1648.046967
19358    gdb_19359                 CCC12NC1C1CC21       3.92170    1.703200    1.477350   1.8051   74.54 -0.2013  0.0820  0.2833   937.3907  0.165744 -327.844603 -327.837135 -327.836191 -327.876177  29.631 -1776.060686 -1788.261343 -1798.930879 -1649.008311
19359    gdb_19360                 CCC12NC1C1NC21       4.21855    1.635320    1.463590   2.9083   71.49 -0.1971  0.0713  0.2684   930.0108  0.153791 -343.874711 -343.867297 -343.866353 -343.906291  29.012 -1646.349555 -1657.694918 -1667.771457 -1525.678319
19360    gdb_19361                 CCC12NC1C1OC21       4.29983    1.639330    1.470670   3.4271   67.41 -0.2169  0.0578  0.2747   910.9626  0.141165 -363.759606 -363.752296 -363.751352 -363.791164  28.200 -1586.391070 -1596.913141 -1606.396685 -1472.443593
19361    gdb_19362                 CCC12OC1C1CC21       4.07111    1.686820    1.480910   1.9156   70.58 -0.2258  0.0683  0.2941   924.5092  0.153006 -347.732178 -347.724775 -347.723831 -347.763797  28.940 -1717.783925 -1729.136818 -1739.213357 -1597.497352
19362    gdb_19363                 CCC12OC1C1NC21       4.12220    1.699220    1.485690   3.3270   67.29 -0.2187  0.0603  0.2791   904.4341  0.141171 -363.761456 -363.754147 -363.753202 -363.793039  28.262 -1587.551962 -1598.074660 -1607.557576 -1473.620173
19363    gdb_19364                 CCC12OC1C1OC21       4.41951    1.663370    1.494760   3.2199   63.61 -0.2471  0.0445  0.2917   888.5621  0.128516 -383.645648 -383.638442 -383.637498 -383.677172  27.459 -1527.152338 -1536.851117 -1545.741665 -1419.921090
19364    gdb_19365                 COC12CC1C1CC21       4.18565    1.711560    1.519980   0.8729   71.14 -0.2092  0.0856  0.2948   903.2725  0.153102 -347.715000 -347.707601 -347.706656 -347.746473  28.961 -1707.004575 -1718.359978 -1728.435890 -1586.626386
19365    gdb_19366                 COC12CC1C1NC21       4.33721    1.711180    1.535060   1.2058   67.85 -0.2086  0.0782  0.2869   880.6286  0.141594 -363.754553 -363.747293 -363.746349 -363.785969  28.147 -1583.220267 -1593.773714 -1603.257257 -1469.183684
19366    gdb_19367                 COC12CC1C1OC21       4.42328    1.713400    1.542090   1.0672   63.80 -0.2317  0.0625  0.2942   862.0858  0.128908 -383.638918 -383.631752 -383.630808 -383.670299  27.388 -1522.929202 -1532.653082 -1541.543629 -1415.608221
19367    gdb_19368                 COC12CC1N1CC21       4.41110    1.699590    1.525160   2.3806   67.76 -0.2205  0.0696  0.2900   884.2778  0.141355 -363.752570 -363.745267 -363.744323 -363.784085  28.045 -1581.975917 -1592.502380 -1601.985924 -1468.001457
19368    gdb_19369                 OCC12CC1C1CC21       4.04060    1.622400    1.435800   1.4228   70.84 -0.2120  0.0733  0.2853   927.1220  0.154085 -347.724452 -347.717126 -347.716182 -347.755911  28.980 -1712.935790 -1724.337001 -1734.413541 -1592.548816
19369    gdb_19370                 OCC12CC1C1CN21       3.84418    1.811140    1.526720   2.2995   67.48 -0.2270  0.0589  0.2859   870.4867  0.142536 -363.765256 -363.758123 -363.757179 -363.796666  27.922 -1589.936496 -1600.569636 -1610.053180 -1475.896148
19370    gdb_19371                 OCC12CC1C1NC21       4.16379    1.631150    1.452700   1.4699   67.54 -0.2104  0.0702  0.2806   902.1528  0.142537 -363.764927 -363.757754 -363.756810 -363.796277  28.180 -1589.730046 -1600.338085 -1609.821629 -1475.652047
19371    gdb_19372                 OCC12CC1C1OC21       4.23743    1.635970    1.459810   1.7528   63.54 -0.2345  0.0572  0.2917   883.0841  0.129824 -383.649568 -383.642488 -383.641544 -383.680888  27.418 -1529.612173 -1539.390019 -1548.280566 -1422.252914
19372    gdb_19373                 OCC12CC1N1CC21       4.23774    1.613640    1.440720   1.9262   67.41 -0.2242  0.0619  0.2862   907.5725  0.142443 -363.762280 -363.755087 -363.754143 -363.793691  28.031 -1588.069029 -1598.664519 -1608.148062 -1474.029309
19373    gdb_19374                 OCC12CN1C1CC21       3.95619    1.842380    1.586720   1.7170   66.91 -0.2256  0.0645  0.2901   852.6699  0.142572 -363.766442 -363.759390 -363.758446 -363.797604  27.872 -1590.680722 -1601.364690 -1610.848233 -1476.484751
19374    gdb_19375                 OCC12NC1C1CC21       5.11926    1.554260    1.438410   2.3664   67.20 -0.2054  0.0579  0.2633   902.9757  0.142700 -363.766589 -363.759493 -363.758549 -363.797669  28.094 -1590.772966 -1601.429323 -1610.912867 -1476.525539
19375    gdb_19376                 OCC12NC1C1NC21       4.30382    1.649870    1.471400   2.3863   64.35 -0.2061  0.0599  0.2660   879.6560  0.130632 -379.795519 -379.788437 -379.787493 -379.826843  27.509 -1460.322630 -1470.098592 -1478.989140 -1352.605690
19376    gdb_19377                 OCC12NC1C1OC21       4.37943    1.656040    1.478100   2.9299   60.34 -0.2281  0.0481  0.2762   860.6939  0.117992 -399.680018 -399.673041 -399.672097 -399.711304  26.701 -1400.115651 -1409.068949 -1417.366501 -1299.112430
19377    gdb_19378                 OCC12OC1C1CC21       4.15593    1.723570    1.500610   1.6060   63.87 -0.2268  0.0539  0.2807   871.4949  0.129477 -383.650441 -383.643227 -383.642283 -383.681912  27.685 -1530.159989 -1539.853748 -1548.744295 -1422.895483
19378    gdb_19379                 OCC12OC1C1NC21       4.20390    1.740350    1.506500   2.7553   60.57 -0.2191  0.0492  0.2683   850.9864  0.117650 -399.680111 -399.672992 -399.672048 -399.711553  27.000 -1400.174009 -1409.038202 -1417.335753 -1299.268680
19379    gdb_19380                 OCC12OC1C1OC21       4.53282    1.674060    1.502190   2.7885   56.46 -0.2560  0.0354  0.2913   839.6755  0.105355 -419.565732 -419.558859 -419.557914 -419.597053  25.927 -1340.671096 -1348.801103 -1356.505031 -1246.427402
19380    gdb_19381                N=C1N2CC2C11CO1       3.33507    2.298510    1.623440   3.3626   63.76 -0.2541 -0.0131  0.2410   786.2348  0.107314 -378.644354 -378.637828 -378.636883 -378.674955  24.920 -1365.807851 -1374.155604 -1381.859532 -1271.008184
19381    gdb_19382                O=C1C2CC2C11CC1       3.11560    2.286070    1.593610   3.2303   70.06 -0.2375 -0.0082  0.2293   828.7825  0.130803 -346.580429 -346.573599 -346.572655 -346.611304  26.585 -1622.902681 -1632.838031 -1641.728579 -1515.520204
19382    gdb_19383                O=C1C2CC2C11CN1       3.18131    2.320480    1.604060   2.5137   66.68 -0.2456 -0.0188  0.2268   805.1804  0.119716 -362.620953 -362.614312 -362.613368 -362.651661  25.583 -1499.727685 -1508.892454 -1517.190005 -1398.617787
19383    gdb_19384                O=C1C2CC2C11CO1       3.17678    2.324750    1.597070   3.8511   62.68 -0.2441 -0.0271  0.2170   794.4099  0.106664 -382.497026 -382.490447 -382.489502 -382.527745  25.003 -1434.233315 -1442.548437 -1450.252365 -1339.867884
19384    gdb_19385                O=C1C2CN2C11CC1       3.06952    2.428830    1.635580   2.1832   66.66 -0.2450 -0.0228  0.2221   797.8300  0.118923 -362.617329 -362.610660 -362.609716 -362.648028  25.732 -1497.453592 -1506.600791 -1514.898342 -1396.338047
19385    gdb_19386                O=C1C2NC2C11CC1       3.14594    2.303410    1.598220   3.6722   66.64 -0.2354 -0.0177  0.2176   810.7841  0.119063 -362.611384 -362.604629 -362.603685 -362.642252  25.937 -1493.723051 -1502.816284 -1511.113836 -1392.713555
19386    gdb_19387                O=C1C2NC2C11CN1       3.20593    2.340160    1.609110   2.5034   63.14 -0.2397 -0.0286  0.2110   787.1830  0.107891 -378.651282 -378.644697 -378.643753 -378.682010  24.983 -1370.155234 -1378.465963 -1386.170519 -1275.435260
19387    gdb_19388                O=C1C2NC2C11CO1       3.20308    2.346880    1.604370   3.7546   59.05 -0.2422 -0.0364  0.2057   775.6841  0.094887 -398.527128 -398.520615 -398.519671 -398.557841  24.396 -1304.518420 -1311.985777 -1319.097337 -1216.526598
19388    gdb_19389                O=C1C2OC2C11CC1       3.18697    2.309130    1.606880   2.9750   62.56 -0.2428 -0.0291  0.2136   792.9135  0.106320 -382.492216 -382.485556 -382.484612 -382.523055  25.170 -1431.214997 -1439.479291 -1447.183846 -1336.924867
19389    gdb_19390                O=C1C2OC2C11CN1       3.24271    2.349890    1.620050   1.3431   59.14 -0.2484 -0.0401  0.2083   768.9356  0.095139 -398.531513 -398.525027 -398.524083 -398.562211  24.198 -1307.270047 -1314.754347 -1321.865906 -1219.268812
19390    gdb_19391                O=C1C2OC2C11CO1       3.24861    2.357140    1.617950   2.4441   55.21 -0.2485 -0.0471  0.2015   756.6760  0.082179 -418.407361 -418.400957 -418.400013 -418.438033  23.577 -1241.634488 -1248.281691 -1254.800254 -1160.354502
19391    gdb_19392                O=C1N2CC2C11CC1       3.29834    2.257670    1.625280   4.0395   65.94 -0.2433 -0.0111  0.2322   804.5481  0.119267 -362.626051 -362.619355 -362.618411 -362.656834  25.659 -1502.926726 -1512.056982 -1520.354533 -1401.863891
19392    gdb_19393                O=C1N2CC2C11CN1       3.34094    2.297440    1.634380   3.2016   62.62 -0.2524 -0.0238  0.2286   781.8468  0.108024 -378.665285 -378.658752 -378.657808 -378.695937  24.732 -1378.942242 -1387.285602 -1394.990158 -1284.174578
19393    gdb_19394                O=C1N2CC2C11CO1       3.35832    2.297730    1.628090   4.3594   58.70 -0.2527 -0.0339  0.2188   770.2639  0.094994 -398.541014 -398.534561 -398.533617 -398.571643  24.109 -1313.232010 -1320.737018 -1327.848577 -1225.187477
19394    gdb_19395                 CC1C2CC2C11CC1       2.91687    2.135860    1.588340   0.2964   78.70 -0.2407  0.0938  0.3345   906.3024  0.177427 -311.827687 -311.820102 -311.819158 -311.859015  30.431 -1914.049915 -1927.066334 -1938.328865 -1780.465799
19395    gdb_19396                 CC1C2CC2C11CO1       2.98342    2.158790    1.586380   1.7179   71.28 -0.2490  0.0818  0.3308   871.6084  0.153491 -347.753041 -347.745705 -347.744761 -347.784261  28.767 -1730.875645 -1742.270581 -1752.347120 -1610.338696
19396    gdb_19397                 CC1C2NC2C11CC1       3.01567    2.133450    1.605040   1.5898   75.51 -0.2229  0.0837  0.3066   884.1697  0.166020 -327.865274 -327.857824 -327.856880 -327.896521  29.631 -1789.031924 -1801.243877 -1811.913412 -1661.774354
19397    gdb_19398                 CC1C2NC2C11CN1       3.04649    2.155690    1.609460   1.4121   71.71 -0.2253  0.0774  0.3027   862.8301  0.154818 -343.906911 -343.899616 -343.898672 -343.938073  28.709 -1666.555345 -1677.975381 -1688.051921 -1545.621810
19398    gdb_19399                 CC1C2NC2C11CO1       3.07667    2.161960    1.605260   1.5821   67.95 -0.2345  0.0698  0.3043   848.7743  0.142004 -363.789780 -363.782561 -363.781617 -363.820943  28.014 -1605.325527 -1615.904701 -1625.388245 -1491.130184
19399    gdb_19400                 CC1C2OC2C11CC1       3.07245    2.138210    1.615390   1.7846   71.44 -0.2480  0.0922  0.3402   865.1740  0.153227 -347.749538 -347.742163 -347.741219 -347.780801  28.885 -1728.677481 -1740.047944 -1750.124484 -1608.167515
19400    gdb_19401                 CC1C2OC2C11CN1       3.10089    2.161620    1.619750   1.9261   67.66 -0.2418  0.0748  0.3166   844.0320  0.142059 -363.790210 -363.783005 -363.782060 -363.821364  27.936 -1605.595356 -1616.183315 -1625.666231 -1491.394365
19401    gdb_19402                 CC1C2OC2C11CO1       3.13098    2.168810    1.616490   0.6478   63.98 -0.2523  0.0730  0.3253   829.7886  0.129215 -383.672561 -383.665428 -383.664484 -383.703721  27.245 -1544.040488 -1553.785075 -1562.675623 -1436.580827
19402    gdb_19403                 CC1N2CC2C11CC1       3.08832    2.109780    1.606730   1.5378   75.03 -0.2228  0.0870  0.3099   882.7706  0.165794 -327.865775 -327.858304 -327.857360 -327.897036  29.583 -1789.346306 -1801.545081 -1812.214617 -1662.097521
19403    gdb_19404                 CC1N2CC2C11CN1       3.12389    2.130420    1.610090   2.0919   71.40 -0.2299  0.0719  0.3018   861.7236  0.154619 -343.907065 -343.899771 -343.898826 -343.938202  28.628 -1666.651981 -1678.072645 -1688.148557 -1545.702759
19404    gdb_19405                 CC1N2CC2C11CO1       3.16412    2.132650    1.604390   2.3386   67.75 -0.2339  0.0761  0.3100   848.1416  0.141762 -363.789825 -363.782599 -363.781655 -363.820974  27.941 -1605.353765 -1615.928546 -1625.412090 -1491.149637
19405    gdb_19406                 OC1C2CC2C11CC1       2.99072    2.176870    1.622650   1.5903   71.49 -0.2485  0.0733  0.3217   857.5960  0.154160 -347.755743 -347.748434 -347.747490 -347.786889  29.072 -1732.571174 -1743.983053 -1754.059592 -1611.987790
19406    gdb_19407                 OC1C2CC2C11CN1       3.01467    2.198990    1.624190   1.3954   67.85 -0.2389  0.0667  0.3056   837.3044  0.143026 -363.797106 -363.789970 -363.789026 -363.828144  28.103 -1609.922658 -1620.553915 -1630.037459 -1495.648876
19407    gdb_19408                 OC1C2CC2C11CO1       3.05625    2.189910    1.614220   2.7089   64.07 -0.2462  0.0607  0.3070   825.3438  0.130134 -383.678659 -383.671595 -383.670651 -383.709680  27.453 -1547.867038 -1557.654923 -1566.545471 -1440.320153
19408    gdb_19409                 OC1C2CN2C11CC1       3.02994    2.286430    1.690910   1.9302   68.29 -0.2374  0.0636  0.3011   821.4721  0.142167 -363.792648 -363.785416 -363.784471 -363.823745  28.314 -1607.125223 -1617.696239 -1627.179155 -1492.888464
19409    gdb_19410                 OC1C2NC2C11CC1       3.19401    2.142180    1.653020   2.5706   68.20 -0.2343  0.0742  0.3085   832.2874  0.143018 -363.794895 -363.787893 -363.786949 -363.825828  27.886 -1608.535235 -1619.250579 -1628.734122 -1494.195565
19410    gdb_19411                 OC1C2NC2C11CN1       3.21382    2.166010    1.655080   1.6500   64.40 -0.2311  0.0675  0.2986   811.8325  0.131800 -379.835672 -379.828813 -379.827869 -379.866538  26.985 -1485.518998 -1495.434896 -1504.325443 -1377.514659
19411    gdb_19412                 OC1C2NC2C11CO1       3.25839    2.161490    1.646930   2.7679   60.62 -0.2398  0.0584  0.2982   798.9256  0.118928 -399.716880 -399.710097 -399.709153 -399.747729  26.328 -1423.246888 -1432.321923 -1440.619474 -1321.969445
19412    gdb_19413                 OC1C2OC2C11CC1       3.22512    2.156390    1.659950   1.8872   64.23 -0.2491  0.0795  0.3286   814.9198  0.130202 -383.676922 -383.669976 -383.669032 -383.707878  27.195 -1546.777055 -1556.638986 -1565.529533 -1439.189381
19413    gdb_19414                 OC1C2OC2C11CN1       3.23894    2.182470    1.661650   0.6668   60.48 -0.2420  0.0726  0.3146   794.7257  0.118963 -399.716807 -399.710007 -399.709063 -399.747688  26.291 -1423.201080 -1432.265447 -1440.562999 -1321.943717
19414    gdb_19415                 OC1C2OC2C11CO1       3.28184    2.179100    1.654740   1.1626   56.79 -0.2475  0.0611  0.3086   781.6379  0.106086 -419.597503 -419.590784 -419.589839 -419.628365  25.623 -1360.607684 -1368.834327 -1376.538255 -1266.075964
19415    gdb_19416                C1CC11C=CC2CC12       4.02565    1.975280    1.614630   0.2394   77.76 -0.2137  0.0223  0.2360   850.1139  0.155635 -310.652374 -310.645811 -310.644866 -310.682678  27.238 -1804.382049 -1816.262677 -1826.338589 -1683.526326
19416    gdb_19417                C1CC11C=CC2NC12       4.10094    2.001900    1.627670   1.4807   74.22 -0.2226  0.0149  0.2376   828.5100  0.144224 -326.690040 -326.683606 -326.682662 -326.720275  26.411 -1679.413632 -1690.486028 -1699.969572 -1564.891984
19417    gdb_19418                C1CC11C=CC2OC12       4.18061    2.013520    1.641600   1.9343   70.06 -0.2353  0.0013  0.2366   809.0150  0.131495 -346.574239 -346.567894 -346.566950 -346.604452  25.643 -1619.018401 -1629.258093 -1638.148640 -1511.220512
19418    gdb_19419                C1NC11C=CC2CC12       4.09783    1.993800    1.622210   1.7326   73.82 -0.2226  0.0143  0.2369   827.8433  0.144452 -326.693125 -326.686734 -326.685790 -326.723314  26.274 -1681.349497 -1692.448876 -1701.932420 -1566.798984
19419    gdb_19420                C1NC11C=CC2NC12       4.17126    2.021910    1.635060   2.1100   70.33 -0.2309  0.0068  0.2377   806.3221  0.133011 -342.730051 -342.723788 -342.722844 -342.760167  25.457 -1555.916723 -1566.207243 -1575.097791 -1447.697776
19420    gdb_19421                C1NC11C=CC2OC12       4.24946    2.035740    1.649220   0.9147   66.20 -0.2448 -0.0075  0.2374   786.8191  0.120244 -362.613404 -362.607228 -362.606283 -362.643497  24.703 -1494.990619 -1504.447180 -1512.744104 -1393.494804
19421    gdb_19422                C1OC11C=CC2CC12       4.18043    2.003400    1.627850   1.9209   70.18 -0.2375  0.0028  0.2402   810.4823  0.131718 -346.577786 -346.571504 -346.570560 -346.607913  25.512 -1621.244175 -1631.523400 -1640.413948 -1513.392321
19422    gdb_19423                C1OC11C=CC2NC12       4.25016    2.032820    1.640860   1.4103   66.58 -0.2429 -0.0044  0.2385   788.9177  0.120280 -362.614242 -362.608084 -362.607139 -362.644302  24.704 -1495.516472 -1504.984328 -1513.281252 -1393.999948
19423    gdb_19424                C1OC11C=CC2OC12       4.32658    2.046690    1.654630   0.8180   62.41 -0.2521 -0.0188  0.2332   769.6951  0.107514 -382.496151 -382.490079 -382.489135 -382.526188  23.957 -1433.684245 -1442.317514 -1450.022069 -1338.890853
19424    gdb_19425                 C1CC11CCC2CC12       3.71296    1.894810    1.581090   0.1893   78.21 -0.2417  0.0896  0.3313   897.3689  0.179639 -311.859570 -311.852681 -311.851737 -311.890231  28.631 -1934.056784 -1947.509950 -1958.772481 -1800.054120
19425    gdb_19426                 C1CC11CCC2OC12       3.89233    1.918220    1.608790   1.8271   71.01 -0.2550  0.0936  0.3486   855.7473  0.155470 -347.787190 -347.780484 -347.779539 -347.817803  27.083 -1752.304450 -1764.094716 -1774.170628 -1631.386603
19426    gdb_19427                 C1C2N1CCC21CC1       3.90145    1.900030    1.605360   1.4827   74.60 -0.2245  0.0894  0.3139   871.5542  0.167972 -327.895642 -327.888884 -327.887940 -327.926227  27.704 -1808.088117 -1820.734306 -1831.403842 -1680.415136
19427    gdb_19428                 C1CC11COC2CC12       3.90889    1.926370    1.608610   1.3945   70.91 -0.2254  0.0883  0.3137   853.8872  0.155251 -347.773270 -347.766527 -347.765583 -347.803940  27.256 -1743.569525 -1755.336573 -1765.413113 -1622.687446
19428    gdb_19429                 C1CC11OCC2CC12       3.95112    1.978220    1.660890   1.4522   71.68 -0.2275  0.0858  0.3133   841.5926  0.155285 -347.781364 -347.774691 -347.773747 -347.811867  27.216 -1748.648582 -1760.459557 -1770.536096 -1627.661710
19429    gdb_19430                 C1CC11OCC2NC12       4.03020    1.993240    1.659210   2.7173   68.56 -0.2247  0.0732  0.2979   824.2063  0.143711 -363.819107 -363.812515 -363.811571 -363.849642  26.465 -1623.728483 -1634.701106 -1644.184649 -1509.139065
19430    gdb_19431                 C1CC11OCC2OC12       4.10598    2.004360    1.671960   2.1625   64.68 -0.2360  0.0869  0.3229   805.1406  0.130942 -383.703077 -383.696579 -383.695635 -383.733575  25.678 -1563.189552 -1573.332608 -1582.223155 -1455.314480
19431    gdb_19432                 C1NC11CCC2NC12       3.89098    1.931650    1.611570   2.1542   71.49 -0.2341  0.0739  0.3080   850.4145  0.157023 -343.943773 -343.937143 -343.936198 -343.974302  26.940 -1689.686582 -1701.523911 -1711.599823 -1568.355834
19432    gdb_19433                 C1NC11CCC2OC12       3.96367    1.941440    1.622260   1.0312   67.62 -0.2458  0.0782  0.3240   831.7530  0.144227 -363.828509 -363.821951 -363.821007 -363.859049  26.171 -1629.628323 -1640.622281 -1650.105824 -1515.042042
19433    gdb_19434                 C1NC11CCN2CC12       3.98207    1.922190    1.619430   1.6600   71.18 -0.2296  0.0780  0.3076   847.3374  0.156781 -343.937749 -343.931154 -343.930210 -343.968226  26.776 -1685.906467 -1697.765760 -1707.842300 -1564.543089
19434    gdb_19435                 C1NC11COC2CC12       3.99201    1.945180    1.618300   2.4249   67.41 -0.2314  0.0734  0.3048   830.9850  0.144023 -363.814967 -363.808377 -363.807433 -363.845542  26.358 -1621.130596 -1632.104473 -1641.588017 -1506.566278
19435    gdb_19436               C1C2CCC3(CO3)C12       3.84759    1.926470    1.590590   1.9854   70.76 -0.2516  0.0810  0.3326   857.1083  0.155741 -347.785513 -347.778874 -347.777930 -347.816066  26.943 -1751.252117 -1763.084427 -1773.160966 -1630.296620
19436    gdb_19437                 C1OC11CCC2NC12       3.95855    1.945630    1.617740   1.3353   67.52 -0.2387  0.0725  0.3112   832.5763  0.144184 -363.827551 -363.820998 -363.820053 -363.858064  26.258 -1629.027169 -1640.024264 -1649.507180 -1514.423946
19437    gdb_19438                 C1OC11CCC2OC12       4.03232    1.955650    1.628850   0.6416   63.67 -0.2576  0.0751  0.3327   813.9176  0.131370 -383.711322 -383.704841 -383.703897 -383.741849  25.494 -1568.363364 -1578.517087 -1587.407635 -1460.506490
19438    gdb_19439                 C1OC11CCN2CC12       4.05521    1.934680    1.623680   2.4824   67.35 -0.2362  0.0782  0.3144   830.0735  0.143875 -363.820964 -363.814445 -363.813501 -363.851417  26.116 -1624.893767 -1635.912198 -1645.395741 -1510.252893
19439    gdb_19440                 C1OC11COC2CC12       4.06641    1.958460    1.623810   2.1561   63.65 -0.2340  0.0786  0.3126   813.3726  0.131126 -383.698330 -383.691816 -383.690872 -383.728886  25.675 -1560.210767 -1570.343783 -1579.234330 -1452.372091
19440    gdb_19441                 C1CC12CCC23CC3       2.99704    2.048000    1.544640   0.1826   79.05 -0.2426  0.0888  0.3314   920.2747  0.177302 -311.829815 -311.822167 -311.821223 -311.861890  30.342 -1915.385254 -1928.362140 -1939.624671 -1782.269887
19441    gdb_19442                 C1CC11CCC11CO1       3.05629    2.121250    1.571920   1.7139   71.96 -0.2543  0.0707  0.3249   875.7252  0.153610 -347.757331 -347.749996 -347.749052 -347.788914  28.578 -1733.567659 -1744.963222 -1755.039762 -1613.258496
19442    gdb_19443                 C1CC12COC23CC3       3.20269    2.027230    1.567870   1.6515   71.93 -0.2214  0.0752  0.2966   881.9769  0.153231 -347.749800 -347.742418 -347.741474 -347.781368  28.836 -1728.841888 -1740.207959 -1750.284498 -1608.523313
19443    gdb_19444                 C1CC11OCC11CN1       3.23752    2.064840    1.580480   1.7831   68.37 -0.2279  0.0650  0.2929   857.3432  0.142054 -363.791552 -363.784344 -363.783400 -363.822971  27.898 -1606.437473 -1617.023550 -1626.507093 -1492.402772
19444    gdb_19445                 C1CC11OCC11CO1       3.27664    2.085790    1.587780   1.5950   64.89 -0.2344  0.0698  0.3041   840.0658  0.129360 -383.674422 -383.667316 -383.666372 -383.705755  27.120 -1545.208282 -1554.969812 -1563.860360 -1437.857180
19445    gdb_19446                 C1NC11CCC11CN1       3.06226    2.124390    1.568290   1.7594   72.00 -0.2345  0.0500  0.2845   871.8296  0.154868 -343.913929 -343.906599 -343.905655 -343.945872  28.490 -1670.959203 -1682.357277 -1692.433816 -1550.515753
19446    gdb_19447                 C1NC11CCC11CO1       3.08219    2.182620    1.588250   2.3334   68.36 -0.2423  0.0582  0.3005   849.6590  0.142458 -363.799293 -363.792115 -363.791171 -363.830805  27.621 -1611.295020 -1621.899922 -1631.383465 -1497.318678
19447    gdb_19448                 C1OC11CCC11CO1       3.17345    2.133830    1.570120   3.1722   64.86 -0.2587  0.0468  0.3056   842.5860  0.129292 -383.677803 -383.670608 -383.669663 -383.709920  27.012 -1547.329890 -1557.035572 -1565.925492 -1440.470755
19448    gdb_19449                 C#CC1C2CC1C=C2       5.40146    1.577520    1.563010   0.4560   75.59 -0.2300  0.0008  0.2307   859.7653  0.131431 -309.397355 -309.390870 -309.389926 -309.427605  26.600 -1644.697951 -1654.850420 -1663.740967 -1537.179304
19449    gdb_19450                 C#CC1C2OC1C=C2       5.78522    1.594340    1.580550   1.8236   68.08 -0.2435 -0.0151  0.2284   825.9121  0.106895 -345.311567 -345.305220 -345.304276 -345.341801  25.347 -1454.531977 -1462.993308 -1470.697863 -1360.118227
19450    gdb_19451                 N#CC1C2CC1C=C2       5.40627    1.595760    1.580230   3.9934   69.71 -0.2495 -0.0176  0.2320   831.9814  0.121220 -325.505419 -325.499301 -325.498357 -325.535499  24.468 -1563.904913 -1573.398496 -1581.696048 -1462.656963
19451    gdb_19452                 N#CC1C2NC1C=C2       5.61391    1.600980    1.585690   5.2730   66.26 -0.2403 -0.0288  0.2115   815.8969  0.109856 -341.541908 -341.535884 -341.534940 -341.571957  23.734 -1438.197917 -1446.861306 -1454.565862 -1343.307889
19452    gdb_19453                 N#CC1C2OC1C=C2       5.80398    1.613260    1.597240   4.7383   62.26 -0.2628 -0.0345  0.2283   798.4045  0.096636 -361.418308 -361.412326 -361.411381 -361.448360  23.245 -1372.908743 -1380.709935 -1387.820867 -1284.758162
19453    gdb_19454                  C#CC1C2CC1CC2       4.91710    1.533270    1.504640   0.7769   77.70 -0.2481  0.0542  0.3023   913.8482  0.155775 -310.627837 -310.621041 -310.620097 -310.658436  27.774 -1788.984861 -1800.719279 -1810.795819 -1668.314253
19454    gdb_19455                  C#CC1C2CC1OC2       5.22701    1.547630    1.530860   1.2754   70.65 -0.2366  0.0452  0.2818   869.8481  0.131448 -346.543447 -346.536882 -346.535938 -346.573899  26.380 -1599.696144 -1609.797783 -1618.688331 -1492.048230
19455    gdb_19456                  C#CC1C2CCC1O2       4.06744    1.814520    1.683990   1.2861   69.10 -0.2500  0.0351  0.2851   821.1841  0.131594 -346.549491 -346.542894 -346.541950 -346.580025  26.367 -1603.488808 -1613.570368 -1622.460915 -1495.892350
19456    gdb_19457                  N#CC1C2CC1CC2       4.91718    1.550550    1.520590   4.2621   72.12 -0.2964  0.0344  0.3307   885.5284  0.145625 -326.736748 -326.730326 -326.729382 -326.767172  25.616 -1708.723322 -1719.803249 -1729.286792 -1594.320274
19457    gdb_19458                  N#CC1C2CC1OC2       5.22609    1.565540    1.547650   3.2732   65.25 -0.2614  0.0244  0.2858   841.6941  0.121210 -362.651124 -362.644923 -362.643979 -362.681406  24.263 -1518.660259 -1528.101132 -1536.398683 -1417.283042
19458    gdb_19459                  N#CC1C2CCC1N2       4.00343    1.827700    1.699230   3.0246   67.95 -0.2530  0.0180  0.2710   811.7120  0.134259 -342.773361 -342.767040 -342.766096 -342.803771  24.918 -1583.094138 -1593.348262 -1602.238810 -1475.059678
19459    gdb_19460                  N#CC1C2CCC1O2       4.06767    1.840170    1.707150   2.2476   63.87 -0.2713  0.0130  0.2844   794.3989  0.121262 -362.656211 -362.649952 -362.649008 -362.686603  24.334 -1521.852397 -1531.256874 -1539.554426 -1420.544207
19460    gdb_19461                  N#CC1C2CN1CC2       5.10089    1.597740    1.557890   4.6812   68.51 -0.2525  0.0158  0.2682   854.5103  0.133904 -342.759765 -342.753506 -342.752562 -342.790037  24.785 -1574.562526 -1584.855556 -1593.746103 -1466.441470
19461    gdb_19462                 O=CC1C2CC1C=C2       5.05126    1.649660    1.606140   2.4093   69.11 -0.2302 -0.0297  0.2006   834.6455  0.131362 -346.572621 -346.566162 -346.565218 -346.603286  25.340 -1618.003091 -1628.171247 -1637.061794 -1510.488837
19462    gdb_19463                 O=CC1C2OC1C=C2       5.30569    1.521220    1.497250   2.7196   61.90 -0.2422 -0.0437  0.1984   850.3597  0.107117 -382.489360 -382.483051 -382.482107 -382.520033  24.154 -1429.422831 -1437.907381 -1445.611936 -1335.028535
19463    gdb_19464                 O=CN1C2CC1C=C2       4.94308    1.676270    1.632330   4.0817   66.85 -0.2350 -0.0113  0.2237   819.9304  0.120118 -362.628797 -362.622527 -362.621582 -362.659313  24.428 -1504.649865 -1514.047440 -1522.344364 -1403.419486
19464    gdb_19465                  O=CC1C2CC1CC2       4.62548    1.601350    1.554990   2.5575   71.82 -0.2476 -0.0223  0.2253   886.7945  0.155820 -347.804143 -347.797385 -347.796441 -347.835157  26.456 -1762.942610 -1774.700246 -1784.776786 -1642.276394
19465    gdb_19466                  O=CC1C2CC1OC2       4.89011    1.620560    1.592390   2.2549   65.08 -0.2453 -0.0328  0.2124   840.8337  0.131521 -383.718936 -383.712338 -383.711393 -383.750091  25.092 -1573.141218 -1583.221522 -1592.111442 -1465.678419
19466    gdb_19467                  O=CC1C2CCC1O2       3.81710    1.912220    1.755770   1.3726   63.69 -0.2469 -0.0360  0.2108   795.6165  0.131547 -383.722898 -383.716271 -383.715326 -383.754097  25.182 -1575.627408 -1585.689515 -1594.579435 -1468.192220
19467    gdb_19468                  O=CN1C2CC1CC2       3.87939    1.827970    1.751170   3.8059   68.69 -0.2395  0.0160  0.2556   824.4635  0.144798 -363.866902 -363.860365 -363.859420 -363.897659  25.509 -1653.720276 -1664.727411 -1674.210327 -1539.270164
19468    gdb_19469                  CCC1C2CC1C=C2       4.41905    1.482950    1.422660   0.2914   79.02 -0.2208  0.0198  0.2407   989.8970  0.178716 -311.837151 -311.829890 -311.828946 -311.868524  29.216 -1919.988660 -1933.208392 -1944.470923 -1786.432782
19469    gdb_19470                  CCC1C2OC1C=C2       4.73150    1.500700    1.438900   1.7558   71.30 -0.2339  0.0026  0.2365   951.3847  0.154349 -347.756193 -347.749094 -347.748150 -347.787477  27.915 -1732.853553 -1744.397209 -1754.473748 -1612.356765
19470    gdb_19471                  COC1C2CC1C=C2       4.66167    1.580320    1.530230   1.0270   72.75 -0.2246  0.0169  0.2415   910.7861  0.154786 -347.757388 -347.750351 -347.749407 -347.788581  27.563 -1733.603427 -1745.185988 -1755.262527 -1613.049535
19471    gdb_19472                  COC1C2NC1C=C2       4.76735    1.579470    1.531310   2.0064   69.32 -0.2155  0.0057  0.2212   896.9975  0.143403 -363.792857 -363.785903 -363.784959 -363.824110  26.798 -1607.256372 -1618.001836 -1627.485380 -1493.117505
19472    gdb_19473                  COC1C2OC1C=C2       4.92869    1.585540    1.537040   2.6446   65.30 -0.2381  0.0006  0.2387   880.1394  0.130273 -383.670773 -383.663867 -383.662923 -383.702042  26.275 -1542.918502 -1552.805533 -1561.696081 -1435.527239
19473    gdb_19474                  OCC1C2CC1C=C2       4.54586    1.507790    1.444670   1.4313   71.99 -0.2223  0.0180  0.2402   931.6166  0.155267 -347.756819 -347.749765 -347.748820 -347.788123  27.905 -1733.246374 -1744.818267 -1754.894179 -1612.762136
19474    gdb_19475                  OCC1C2OC1C=C2       4.86615    1.533470    1.466020   1.4295   64.14 -0.2346  0.0004  0.2350   890.7261  0.130930 -383.676093 -383.669197 -383.668253 -383.707268  26.633 -1546.256850 -1556.150156 -1565.040704 -1438.806601
19475    gdb_19476                   CCC1C2CC1CC2       4.09404    1.437350    1.375810   0.1116   81.42 -0.2792  0.0896  0.3688  1046.8137  0.203024 -313.067433 -313.059861 -313.058916 -313.099190  30.360 -2064.150067 -2078.951750 -2091.399646 -1917.464191
19476    gdb_19477                   CCC1C2CC1OC2       4.32417    1.444380    1.390390   1.7326   74.21 -0.2320  0.0890  0.3210  1003.7346  0.178861 -348.983137 -348.975803 -348.974859 -349.014715  28.943 -1874.920336 -1888.093632 -1899.356164 -1741.237074
19477    gdb_19478                   CCC1C2CCC1O2       3.78396    1.560400    1.507730   1.8110   73.47 -0.2406  0.0815  0.3221   966.2494  0.178959 -348.989956 -348.982569 -348.981625 -349.021717  28.988 -1879.199320 -1892.339358 -1903.601890 -1745.630892
19478    gdb_19479                   COC1C2CC1CC2       4.32721    1.533290    1.475170   1.0063   74.73 -0.2431  0.0913  0.3345   965.0309  0.179137 -348.984257 -348.976936 -348.975992 -349.015697  28.733 -1875.623146 -1888.804600 -1900.067132 -1741.853287
19479    gdb_19480                   COC1C2CC1OC2       4.55907    1.550780    1.495380   0.9742   67.63 -0.2273  0.0837  0.3110   921.7802  0.154866 -384.899054 -384.891937 -384.890993 -384.930425  27.349 -1685.824264 -1697.355997 -1707.432536 -1565.126045
19480    gdb_19481                   COC1C2CCC1O2       3.90598    1.700460    1.622830   1.7461   67.09 -0.2443  0.0784  0.3226   886.4823  0.154921 -384.909292 -384.902074 -384.901130 -384.940961  27.393 -1692.248701 -1703.717055 -1713.793595 -1571.737480
19481    gdb_19482                   OCC1C2CC1CC2       4.19864    1.464150    1.398210   1.3302   74.48 -0.2606  0.0780  0.3387   986.3883  0.179649 -348.987751 -348.980403 -348.979459 -349.019347  29.051 -1877.815662 -1890.980174 -1902.242705 -1744.143695
19482    gdb_19483                   OCC1C2CC1OC2       4.44367    1.473950    1.415530   2.2923   67.39 -0.2351  0.0717  0.3068   942.1214  0.155408 -384.903149 -384.896026 -384.895082 -384.934651  27.643 -1688.393913 -1699.921881 -1709.998421 -1567.777898
19483    gdb_19484                   OCC1C2CCC1O2       3.85567    1.590640    1.536210   2.8257   66.57 -0.2423  0.0668  0.3091   907.9301  0.155505 -384.909040 -384.901873 -384.900929 -384.940701  27.693 -1692.090569 -1703.590926 -1713.667466 -1571.574328
19484    gdb_19485                 C#CC1C2C=CCN12       3.53871    2.040380    1.866480   1.3217   71.43 -0.2191  0.0047  0.2238   777.4203  0.119263 -325.466228 -325.459552 -325.458608 -325.496790  26.279 -1539.312207 -1548.455641 -1556.753193 -1438.366717
19485    gdb_19486                 C#CC1C2CC=CC12       3.42131    1.968300    1.808840   0.8054   74.69 -0.2249  0.0158  0.2407   810.9988  0.131136 -309.431332 -309.424496 -309.423552 -309.462065  27.189 -1666.018825 -1675.951037 -1684.841585 -1558.803265
19486    gdb_19487                 C#CC1C2CN=CN12       3.67402    2.066600    1.866180   1.6777   66.98 -0.2399 -0.0090  0.2309   756.4484  0.107994 -341.525900 -341.519338 -341.518394 -341.556483  25.159 -1428.152753 -1436.478543 -1444.183098 -1333.597815
19487    gdb_19488                 C#CC1C2OC=NC12       3.79182    2.056840    1.896760   1.4766   62.77 -0.2375  0.0067  0.2442   738.0050  0.096060 -361.415872 -361.409531 -361.408586 -361.446309  24.264 -1371.380131 -1378.956048 -1386.066980 -1283.471141
19488    gdb_19489                 N#CC1C2C=CCN12       3.54953    2.083370    1.907160   3.0337   66.10 -0.2432 -0.0127  0.2306   749.4466  0.108973 -341.572882 -341.566559 -341.565615 -341.603295  24.187 -1457.634381 -1466.110145 -1473.814701 -1362.972766
19489    gdb_19490                 N#CC1C2CC=CC12       3.44088    2.003130    1.843790   4.1195   69.34 -0.2472 -0.0003  0.2470   783.2311  0.120975 -325.540069 -325.533613 -325.532669 -325.570637  25.003 -1585.648100 -1594.929585 -1603.227137 -1484.706374
19490    gdb_19491                 N#CC1C2CN=CN12       3.70865    2.087740    1.892280   3.7365   61.83 -0.2661 -0.0275  0.2387   732.4310  0.097593 -357.629807 -357.623593 -357.622648 -357.660236  23.123 -1344.751159 -1352.406142 -1359.517074 -1256.476958
19491    gdb_19492                 N#CC1C2OC=NC12       3.82339    2.085600    1.928380   4.3502   57.61 -0.2686 -0.0118  0.2568   712.3769  0.085793 -377.522049 -377.516079 -377.515135 -377.552313  22.130 -1289.402983 -1296.322525 -1302.841088 -1207.762807
19492    gdb_19493                  C#CC1C2CCCC12       3.18408    1.888690    1.738670   0.8859   76.76 -0.2384  0.0491  0.2875   863.4420  0.155356 -310.640395 -310.633145 -310.632200 -310.671627  28.663 -1796.865119 -1808.314648 -1818.390560 -1676.591724
19493    gdb_19494                  C#CC1C2CCCN12       3.26970    1.967610    1.797580   1.3758   73.28 -0.2251  0.0326  0.2577   827.6888  0.143496 -326.675969 -326.668838 -326.667894 -326.707104  27.814 -1670.583953 -1681.218975 -1690.702519 -1556.627063
19494    gdb_19495                  C#CC1C2CCOC12       3.36022    1.930550    1.780130   1.5777   69.75 -0.2251  0.0449  0.2700   818.0226  0.131110 -346.555440 -346.548359 -346.547415 -346.586679  27.174 -1607.221859 -1616.999704 -1625.890252 -1500.067795
19495    gdb_19496                  C#CC1C2COCC12       3.37843    1.973680    1.792530   1.9150   70.10 -0.2409  0.0494  0.2904   810.9270  0.131140 -346.558255 -346.551216 -346.550272 -346.589385  27.007 -1608.988297 -1618.792497 -1627.683045 -1501.765834
19496    gdb_19497                  C#CC1C2OCOC12       3.59332    1.954510    1.803960   0.9236   62.91 -0.2343  0.0407  0.2749   777.8007  0.106759 -382.471591 -382.464701 -382.463757 -382.502774  25.697 -1418.272624 -1426.392590 -1434.097146 -1324.198357
19497    gdb_19498                  N#CC1C2CCCC12       3.19757    1.928810    1.774850   4.1898   71.30 -0.2816  0.0311  0.3128   833.6585  0.145219 -326.749513 -326.742658 -326.741714 -326.780540  26.474 -1716.733475 -1727.541690 -1737.025233 -1602.708814
19498    gdb_19499                  N#CC1C2CCCN12       3.28139    2.011260    1.835840   3.1795   67.88 -0.2519  0.0112  0.2630   798.6410  0.133259 -342.782939 -342.776188 -342.775244 -342.813869  25.699 -1589.104419 -1599.088715 -1607.979262 -1481.396264
19499    gdb_19500                  N#CC1C2CCOC12       3.37503    1.970440    1.817200   4.3095   64.38 -0.2504  0.0257  0.2761   788.9711  0.120900 -362.663663 -362.656956 -362.656012 -362.694734  25.029 -1526.528594 -1535.651947 -1543.949499 -1425.646482
19500    gdb_19501                  N#CC1C2COCC12       3.41847    2.002160    1.823080   5.1981   64.84 -0.2643  0.0291  0.2934   783.8246  0.121023 -362.666132 -362.659522 -362.658577 -362.696985  24.816 -1528.077914 -1537.262136 -1545.559060 -1427.059005
19501    gdb_19502                  N#CC1C2OCOC12       3.60509    1.997940    1.844040   4.1318   57.63 -0.2572  0.0204  0.2775   748.6622  0.096467 -398.578605 -398.572053 -398.571109 -398.609700  23.595 -1336.820701 -1344.263585 -1351.375144 -1249.068587
19502    gdb_19503                 O=CC1C2C=CCN12       3.31993    2.279710    1.990280   1.6918   67.22 -0.2306 -0.0314  0.1992   740.9412  0.119534 -362.643114 -362.636588 -362.635644 -362.673647  24.968 -1513.633912 -1522.870844 -1531.168396 -1412.414200
19503    gdb_19504                 O=CC1C2CC=CC12       3.95205    1.569720    1.554870   3.4128   70.36 -0.2297 -0.0183  0.2114   884.8361  0.131442 -346.609145 -346.602363 -346.601418 -346.640228  26.001 -1640.922230 -1650.887700 -1659.777620 -1533.670274
19504    gdb_19505                 O=CC1C2CN=CN12       3.53011    2.221410    1.924490   3.5417   62.31 -0.2455 -0.0443  0.2012   733.4741  0.107882 -378.699889 -378.693301 -378.692357 -378.730986  23.975 -1400.656564 -1408.965410 -1416.669966 -1306.168141
19505    gdb_19506                 O=CC1C2OC=NC12       4.39677    1.630460    1.616450   2.9614   58.39 -0.2495 -0.0288  0.2207   810.3934  0.096183 -398.593418 -398.587065 -398.586121 -398.624344  23.173 -1346.115992 -1353.683750 -1360.795310 -1258.257829
19506    gdb_19507                 O=CN1C2CC=CC12       3.66206    1.962140    1.800530   3.6278   66.19 -0.2480 -0.0086  0.2394   785.9064  0.119995 -362.662046 -362.655487 -362.654543 -362.692870  24.811 -1525.513912 -1534.730137 -1543.027688 -1424.476805
19507    gdb_19508                  O=CC1C2CCCC12       3.61482    1.509550    1.491040   3.5826   72.35 -0.2397 -0.0168  0.2229   944.4666  0.155533 -347.816149 -347.808870 -347.807926 -347.847920  27.523 -1770.476483 -1781.907187 -1791.983726 -1650.285292
19508    gdb_19509                  O=CC1C2CCCN12       3.70745    1.572730    1.545740   3.4157   69.30 -0.2410 -0.0316  0.2094   905.0202  0.143576 -363.850222 -363.843082 -363.842138 -363.881840  26.735 -1643.253426 -1653.882173 -1663.365717 -1529.343599
19509    gdb_19510                  O=CC1C2CCOC12       3.83729    1.545900    1.525820   3.7358   65.42 -0.2387 -0.0203  0.2184   895.3057  0.131124 -383.732059 -383.724900 -383.723956 -383.763983  26.077 -1581.376018 -1591.104290 -1599.994838 -1474.395774
19510    gdb_19511                  O=CC1C2COCC12       3.81697    1.601580    1.554530   3.7377   65.24 -0.2401 -0.0198  0.2203   878.6883  0.131631 -383.737173 -383.730284 -383.729340 -383.768451  25.775 -1584.585099 -1594.482799 -1603.373346 -1477.199484
19511    gdb_19512                  O=CC1C2OCOC12       4.34552    1.544130    1.541340   3.6845   58.27 -0.2417 -0.0233  0.2185   854.0414  0.106934 -419.650977 -419.644186 -419.643241 -419.682431  24.477 -1394.163101 -1402.344563 -1410.048491 -1300.002865
19512    gdb_19513                  O=CN1C2CCCC12       3.36531    1.933860    1.788680   3.6536   68.30 -0.2469  0.0094  0.2563   822.7977  0.144222 -363.875812 -363.868881 -363.867937 -363.906966  26.278 -1659.311381 -1670.071278 -1679.554821 -1545.110391
19513    gdb_19514                  O=CN1C2COCC12       3.56985    2.034900    1.870830   3.9799   61.67 -0.2515  0.0058  0.2574   765.9004  0.120191 -399.791924 -399.785308 -399.784363 -399.822800  24.518 -1470.337673 -1479.517502 -1487.814426 -1369.077173
19514    gdb_19515                  CCC1C2CC=CC12       3.60480    1.587420    1.504990   0.1944   79.18 -0.2224  0.0231  0.2455   973.5369  0.178604 -311.871717 -311.864125 -311.863180 -311.903602  29.715 -1941.679136 -1954.691163 -1965.953067 -1808.444542
19515    gdb_19516                  CCC1C2OC=NC12       3.87220    1.708280    1.608340   1.5030   66.89 -0.2400  0.0154  0.2554   880.7476  0.143566 -363.859043 -363.851897 -363.850953 -363.890857  26.862 -1648.788683 -1659.413665 -1668.897209 -1535.001848
19516    gdb_19517                  CNC1C2OC=NC12       3.73331    1.920130    1.779530   1.4476   63.40 -0.2114  0.0093  0.2208   808.4981  0.132342 -379.894299 -379.887307 -379.886363 -379.925562  26.231 -1522.307969 -1532.140407 -1541.030955 -1414.552751
19517    gdb_19518                  COC1C2CC=CC12       3.54053    1.834930    1.719350   0.8756   72.61 -0.2174  0.0247  0.2421   866.1315  0.154624 -347.786203 -347.778880 -347.777935 -347.817719  28.025 -1751.685098 -1763.088192 -1773.164104 -1631.333892
19518    gdb_19519                  COC1C2OC=NC12       3.86467    1.955170    1.822770   1.3761   60.41 -0.2373  0.0158  0.2531   783.0043  0.119651 -399.770707 -399.763892 -399.762948 -399.801840  25.135 -1457.023815 -1466.078770 -1474.376321 -1355.924585
19519    gdb_19520                  OCC1C2C=CCN12       3.62534    1.796020    1.657500   1.2807   68.57 -0.2168  0.0096  0.2264   851.2321  0.143747 -363.828063 -363.821000 -363.820056 -363.859248  27.382 -1629.348454 -1640.025519 -1649.509063 -1515.166916
19520    gdb_19521                  OCC1C2CC=CC12       3.66006    1.607550    1.519710   1.7476   71.75 -0.2309  0.0144  0.2454   918.8538  0.155432 -347.792821 -347.785514 -347.784570 -347.824483  28.362 -1755.837953 -1767.251087 -1777.327626 -1635.578363
19521    gdb_19522                  OCC1C2OC=NC12       3.80166    1.850300    1.702070   1.4609   59.35 -0.2482  0.0053  0.2535   802.2190  0.120453 -399.779548 -399.772747 -399.771803 -399.811312  25.352 -1462.571622 -1471.635362 -1479.932913 -1361.868350
19522    gdb_19523                   CCC1C2CCCC12       3.32802    1.513690    1.441200   0.1490   80.98 -0.2555  0.0796  0.3351  1037.7346  0.202593 -313.076844 -313.068708 -313.067764 -313.109527  31.304 -2070.055555 -2084.503322 -2096.951845 -1923.950752
19523    gdb_19524                   CCC1C2CCOC12       3.70892    1.533660    1.438160   1.4218   74.28 -0.2319  0.0863  0.3182   995.5610  0.178452 -348.995266 -348.987409 -348.986465 -349.027805  29.687 -1882.531393 -1895.376502 -1906.639033 -1749.451166
19524    gdb_19525                   CCC1C2COCC12       3.49676    1.587100    1.512030   1.4649   74.22 -0.2431  0.0813  0.3244   971.3201  0.178836 -348.999558 -348.991829 -348.990885 -349.031608  29.503 -1885.224661 -1898.150092 -1909.412623 -1751.837583
19525    gdb_19526                   CCC1C2OCOC12       3.80570    1.631800    1.522510   1.0640   67.08 -0.2456  0.0889  0.3345   925.9872  0.154315 -384.915856 -384.908292 -384.907348 -384.948245  28.063 -1696.367670 -1707.618906 -1717.695446 -1576.308256
19526    gdb_19527                   CCN1C2COCC12       3.62228    1.658590    1.580580   0.6698   71.34 -0.2207  0.0873  0.3080   926.8253  0.166646 -365.034812 -365.027189 -365.026244 -365.066855  28.740 -1758.742692 -1770.845458 -1781.514366 -1631.728595
19527    gdb_19528                   COC1C2CCCC12       3.33923    1.716760    1.632520   1.0020   74.33 -0.2341  0.0784  0.3126   930.8926  0.178806 -348.994010 -348.986251 -348.985307 -349.026078  29.496 -1881.743241 -1894.649846 -1905.912378 -1748.367458
19528    gdb_19529                   COC1C2CCOC12       3.41713    1.871120    1.733240   0.7713   67.02 -0.2159  0.0802  0.2961   859.3141  0.154709 -384.909368 -384.901813 -384.900869 -384.941335  27.958 -1692.296392 -1703.553276 -1713.629815 -1571.972168
19529    gdb_19530                   COC1C2COCC12       3.53413    1.754860    1.662740   2.2316   67.72 -0.2317  0.0753  0.3070   884.9370  0.154491 -384.911145 -384.903523 -384.902578 -384.943249  27.925 -1693.411475 -1704.626316 -1714.702228 -1573.173221
19530    gdb_19531                   COC1C2OCOC12       3.68497    1.860720    1.739300   1.6878   60.08 -0.2232  0.0720  0.2952   823.1856  0.130409 -420.824284 -420.816949 -420.816005 -420.856149  26.458 -1502.572183 -1512.189386 -1521.079933 -1395.298892
19531    gdb_19532                   OCC1C2CCCC12       3.38731    1.523330    1.449660   1.9058   73.60 -0.2532  0.0685  0.3217   984.3293  0.179421 -348.998102 -348.990246 -348.989302 -349.030565  29.939 -1884.311008 -1897.156745 -1908.419276 -1751.183091
19532    gdb_19533                   OCC1C2CCCN12       3.67402    1.470960    1.455100   2.6477   70.34 -0.2207  0.0686  0.2893   971.2439  0.167341 -365.032209 -365.024518 -365.023574 -365.064708  29.125 -1757.109286 -1769.169382 -1779.838917 -1630.381334
19533    gdb_19534                   OCC1C2CCOC12       3.45012    1.797280    1.602750   2.9258   66.34 -0.2444  0.0755  0.3199   878.5164  0.155669 -384.917061 -384.909660 -384.908716 -384.949308  27.863 -1697.123818 -1708.477339 -1718.553878 -1576.975298
19534    gdb_19535                   OCC1C2COCC12       3.52046    1.656960    1.561390   1.0429   67.18 -0.2410  0.0760  0.3169   904.1433  0.155469 -384.919350 -384.911833 -384.910889 -384.951391  28.191 -1698.560186 -1709.840916 -1719.917455 -1578.282399
19535    gdb_19536                   OCC1C2OCOC12       3.62841    1.849800    1.665890   2.3667   59.33 -0.2481  0.0804  0.3285   826.0655  0.131650 -420.837383 -420.830389 -420.829445 -420.868905  26.254 -1510.791923 -1520.623107 -1529.513654 -1403.303397
19536    gdb_19537                C#CC12C3CC1CC23       4.43343    1.739390    1.635600   0.7645   77.14 -0.2231  0.0375  0.2607   844.5931  0.131403 -309.387969 -309.381460 -309.380515 -309.418319  26.429 -1638.808152 -1648.945560 -1657.835480 -1531.352256
19537    gdb_19538                C#CC12C3CC1CN23       4.61659    1.767770    1.669500   1.8683   73.11 -0.2344  0.0226  0.2570   818.5001  0.119557 -325.423843 -325.417460 -325.416516 -325.454118  25.547 -1512.715239 -1522.042532 -1530.340084 -1411.589653
19538    gdb_19539                C#CC12C3CC1OC23       4.71858    1.735380    1.631790   1.3666   69.19 -0.2305  0.0249  0.2554   812.0074  0.106999 -345.299214 -345.292922 -345.291977 -345.329458  25.060 -1446.780358 -1455.276202 -1462.980130 -1352.372884
19539    gdb_19540                C#CC12C3CN1CC23       4.57837    1.786140    1.699560   1.8670   73.37 -0.2326  0.0191  0.2516   810.9969  0.119633 -325.413598 -325.407231 -325.406286 -325.443847  25.545 -1506.286409 -1515.623743 -1523.920667 -1405.144508
19540    gdb_19541                N#CC12C3CC1CC23       4.43476    1.756270    1.650720   4.4250   70.91 -0.2608  0.0160  0.2768   818.2881  0.121410 -325.495233 -325.489131 -325.488187 -325.525402  24.119 -1557.513106 -1567.016730 -1575.314281 -1456.321005
19541    gdb_19542                N#CC12C3CC1CN23       4.61654    1.784320    1.684280   4.7064   67.02 -0.2654 -0.0003  0.2652   793.0521  0.109373 -341.528450 -341.522438 -341.521494 -341.558558  23.389 -1429.752901 -1438.423820 -1446.128376 -1334.899896
19542    gdb_19543                N#CC12C3CC1NC23       4.58469    1.762700    1.655460   4.8839   67.18 -0.2507  0.0103  0.2610   798.7360  0.109930 -341.530468 -341.524506 -341.523562 -341.560548  23.358 -1431.019214 -1439.721509 -1447.426065 -1336.148639
19543    gdb_19544                N#CC12C3CC1OC23       4.72152    1.751130    1.645890   3.5734   63.25 -0.2610  0.0017  0.2628   786.1302  0.096856 -361.404702 -361.398794 -361.397850 -361.434777  22.840 -1364.370856 -1372.218483 -1379.330043 -1276.234707
19544    gdb_19545                N#CC12C3CN1CC23       4.57813    1.804400    1.715540   4.8175   67.17 -0.2550 -0.0033  0.2516   785.3528  0.109481 -341.518303 -341.512316 -341.511372 -341.548382  23.349 -1423.385567 -1432.072174 -1439.776730 -1328.514364
19545    gdb_19546                O=CC12C3CC1CC23       4.06534    1.741810    1.700140   3.3237   70.95 -0.2418 -0.0153  0.2265   831.6326  0.131636 -346.568074 -346.561617 -346.560673 -346.598834  25.026 -1615.149808 -1625.319219 -1634.209766 -1507.695167
19546    gdb_19547                O=CC12C3CC1CN23       4.22877    1.767100    1.724500   2.9062   66.78 -0.2490 -0.0311  0.2179   807.6362  0.119783 -362.603420 -362.597067 -362.596123 -362.634091  24.241 -1488.725569 -1498.071061 -1506.368612 -1387.592454
19547    gdb_19548                O=CC12C3CC1OC23       4.29503    1.739550    1.698170   3.0150   63.27 -0.2422 -0.0264  0.2158   798.9809  0.107166 -382.477801 -382.471532 -382.470588 -382.508481  23.715 -1422.169455 -1430.679104 -1438.383660 -1327.779551
19548    gdb_19549                O=CC12C3CN1CC23       4.19549    1.793210    1.771530   4.4814   67.16 -0.2412 -0.0240  0.2172   797.7710  0.119765 -362.591566 -362.585242 -362.584298 -362.622205  24.207 -1481.287078 -1490.650767 -1498.948319 -1380.133882
19549    gdb_19550                 CCC12C3CC1CC23       3.81744    1.707090    1.574770   0.4773   78.47 -0.2334  0.0910  0.3244   934.3559  0.178460 -311.826482 -311.819130 -311.818186 -311.858040  29.033 -1913.293766 -1926.456395 -1937.718927 -1779.853977
19550    gdb_19551                 CCC12C3CC1CN23       4.01839    1.745800    1.618860   1.7062   74.61 -0.2301  0.0879  0.3180   901.2177  0.166786 -327.867424 -327.860205 -327.859260 -327.898845  28.202 -1790.381068 -1802.737976 -1813.406884 -1663.232685
19551    gdb_19552                 CCC12C3CC1OC23       4.00120    1.712020    1.575990   1.9332   70.91 -0.2250  0.0851  0.3100   901.6548  0.154158 -347.739632 -347.732473 -347.731529 -347.771143  27.694 -1722.461377 -1733.967382 -1744.043921 -1602.107033
19552    gdb_19553                 COC12C3CC1CC23       3.96755    1.825660    1.673140   1.0678   71.46 -0.2278  0.0927  0.3205   863.3483  0.154488 -347.736535 -347.729458 -347.728514 -347.767756  27.551 -1720.517981 -1732.075442 -1742.151982 -1599.981660
19553    gdb_19554                 COC12C3CC1OC23       4.16956    1.828870    1.671880   1.0904   64.10 -0.2266  0.0792  0.3058   831.1875  0.130240 -383.650092 -383.643216 -383.642272 -383.681234  26.180 -1529.940988 -1539.846845 -1548.737393 -1422.470032
19554    gdb_19555                 OCC12C3CC1CC23       4.18175    1.664990    1.584160   1.6142   71.64 -0.2319  0.0692  0.3011   888.9532  0.154903 -347.744821 -347.737607 -347.736662 -347.776375  27.793 -1725.717521 -1737.189013 -1747.264925 -1605.390160
19555    gdb_19556                 OCC12C3CC1CN23       4.16670    1.773400    1.636200   1.5878   67.34 -0.2391  0.0734  0.3125   847.8149  0.143794 -363.788724 -363.781871 -363.780927 -363.819901  26.599 -1604.662877 -1615.471720 -1624.955263 -1490.476320
19556    gdb_19557                 OCC12C3CC1OC23       4.10017    1.720510    1.585070   1.7643   63.81 -0.2334  0.0730  0.3064   852.4044  0.130925 -383.660292 -383.653445 -383.652501 -383.691494  26.273 -1536.341580 -1546.265635 -1555.156182 -1428.908274
19557    gdb_19558                 OCC12C3CN1CC23       3.94970    1.820240    1.706860   1.9121   67.45 -0.2308  0.0721  0.3029   834.0012  0.143733 -363.777430 -363.770557 -363.769613 -363.808672  26.636 -1597.575791 -1608.372083 -1617.855626 -1483.430021
19558    gdb_19559                C1CC11C2CC1C=C2       3.94840    2.069460    1.880280   0.1434   76.00 -0.2206  0.0162  0.2368   797.3196  0.155512 -310.613799 -310.607488 -310.606544 -310.643722  26.705 -1780.175890 -1792.214650 -1802.291189 -1659.081085
19559    gdb_19560                C1CC11C2OC1C=C2       4.11318    2.086930    1.886740   1.8245   68.17 -0.2297  0.0000  0.2297   765.2839  0.131175 -346.527503 -346.521354 -346.520410 -346.557377  25.437 -1589.691140 -1600.053824 -1608.944371 -1481.680526
19560    gdb_19561                C1NC11C2NC1C=C2       4.09225    2.124700    1.924250   1.4570   68.53 -0.2179  0.0006  0.2184   752.9655  0.133124 -342.693726 -342.687714 -342.686770 -342.723463  24.966 -1533.122459 -1543.570484 -1552.461031 -1424.665686
19561    gdb_19562                C1NC11C2OC1C=C2       4.17875    2.119320    1.918760   1.5548   64.66 -0.2360 -0.0042  0.2318   740.4148  0.120056 -362.571061 -362.565094 -362.564150 -362.600807  24.451 -1468.420006 -1478.007716 -1486.305267 -1366.706444
19562    gdb_19563                C1OC11C2CC1C=C2       4.06486    2.121880    1.934240   1.7272   68.59 -0.2301  0.0120  0.2420   753.5874  0.131796 -346.541927 -346.535915 -346.534971 -346.571665  24.916 -1598.742330 -1609.190982 -1618.081530 -1490.646374
19563    gdb_19564                C1OC11C2NC1C=C2       4.14261    2.149550    1.948820   0.9540   64.81 -0.2238 -0.0003  0.2235   733.6905  0.120497 -362.578529 -362.572632 -362.571688 -362.608212  24.150 -1473.106243 -1482.737879 -1491.035430 -1371.353149
19564    gdb_19565                C1OC11C2OC1C=C2       4.23095    2.141940    1.941660   0.3068   60.99 -0.2451 -0.0057  0.2394   721.4442  0.107464 -382.455752 -382.449903 -382.448958 -382.485448  23.612 -1408.333509 -1417.106712 -1424.810640 -1313.326136
19565    gdb_19566                 C1CC11C2CC1CC2       3.67079    1.987840    1.831780   0.0539   78.51 -0.2647  0.0972  0.3619   845.0421  0.180017 -311.845470 -311.838861 -311.837917 -311.875741  27.787 -1925.208907 -1938.837775 -1950.100307 -1790.961514
19566    gdb_19567                 C1CC11C2CC1OC2       3.86972    2.025520    1.850820   1.6420   71.58 -0.2330  0.0967  0.3297   804.2256  0.155783 -347.760621 -347.754231 -347.753287 -347.790774  26.361 -1735.632163 -1747.620723 -1757.697262 -1614.425662
19567    gdb_19568                 C1CC11C2CCC1O2       3.84979    1.991780    1.835570   1.6763   71.01 -0.2406  0.0884  0.3290   813.4276  0.155772 -347.763752 -347.757298 -347.756354 -347.793995  26.496 -1737.596894 -1749.545293 -1759.621832 -1616.446869
19568    gdb_19569                 C1NC11C2CC1OC2       3.91846    2.065920    1.888030   1.7865   67.91 -0.2351  0.0823  0.3174   777.6079  0.144667 -363.803433 -363.797210 -363.796266 -363.833474  25.420 -1613.892907 -1625.097080 -1634.580624 -1498.993499
19569    gdb_19570                 C1NC11C2CCC1O2       3.93364    1.997230    1.850130   2.4616   67.30 -0.2416  0.0759  0.3174   791.9453  0.144536 -363.803507 -363.797217 -363.796273 -363.833633  25.598 -1613.939343 -1625.101473 -1634.585016 -1499.093273
19570    gdb_19571                 C1OC11C2CC1CC2       3.75760    2.048810    1.889800   1.7025   70.96 -0.2542  0.0955  0.3497   798.7689  0.156246 -347.772932 -347.766583 -347.765638 -347.803063  26.098 -1743.357426 -1755.371714 -1765.447626 -1622.137120
19571    gdb_19572                 C1OC11C2CC1OC2       3.98133    2.077090    1.904130   2.7857   64.05 -0.2364  0.0794  0.3158   760.1324  0.131957 -383.685170 -383.679055 -383.678111 -383.715152  24.664 -1551.952749 -1562.336140 -1571.226688 -1443.753882
19572    gdb_19573                 C1OC11C2CCC1O2       4.00838    1.996850    1.859150   2.9320   63.46 -0.2535  0.0811  0.3345   775.4962  0.131773 -383.684980 -383.678793 -383.677849 -383.715054  24.872 -1551.833522 -1562.171733 -1571.062280 -1443.692386
19573    gdb_19574                O=C1C2CC1C1CC21       3.46014    2.417020    2.029090   3.0414   67.32 -0.2336 -0.0042  0.2295   729.9499  0.132641 -346.579879 -346.573984 -346.573040 -346.609578  24.486 -1622.557551 -1633.079622 -1641.970170 -1514.437123
19574    gdb_19575                O=C1C2CC1C1NC21       3.53159    2.449910    2.069900   4.4247   64.05 -0.2326  0.0024  0.2349   706.9767  0.121087 -362.619397 -362.613653 -362.612708 -362.648955  23.748 -1498.751281 -1508.478925 -1516.775849 -1396.919748
19575    gdb_19576                O=C1C2CC1C1OC21       3.53204    2.491220    2.096500   4.0884   59.86 -0.2444 -0.0073  0.2371   688.2339  0.108357 -382.501496 -382.495840 -382.494896 -382.531040  22.982 -1437.038281 -1445.932593 -1453.637149 -1341.935527
19576    gdb_19577                O=C1C2CC1N1CC21       3.58357    2.454270    2.068070   2.0371   64.05 -0.2229 -0.0172  0.2057   704.9631  0.120772 -362.614731 -362.608957 -362.608013 -362.644350  23.649 -1495.823324 -1505.532143 -1513.829694 -1394.030069
19577    gdb_19578                O=C1C2NC1C1CC21       3.42235    2.508310    2.047550   3.6470   63.44 -0.2430 -0.0113  0.2318   708.7985  0.121148 -362.614446 -362.608659 -362.607715 -362.644068  23.805 -1495.644484 -1505.345145 -1513.642697 -1393.853111
19578    gdb_19579                O=C1C2NC1C1NC21       3.50547    2.532620    2.086530   4.9908   60.36 -0.2412 -0.0046  0.2366   686.7198  0.109433 -378.652996 -378.647338 -378.646394 -378.682493  23.149 -1371.230784 -1380.123214 -1387.827770 -1275.738347
19579    gdb_19580                O=C1C2NC1C1OC21       3.50478    2.583490    2.118050   4.2164   56.25 -0.2532 -0.0142  0.2390   667.3117  0.096650 -398.534067 -398.528490 -398.527546 -398.563553  22.414 -1308.872705 -1316.927410 -1324.038970 -1220.110929
19580    gdb_19581                O=C1C2OC1C1CC21       3.61006    2.428360    2.038270   2.9683   59.81 -0.2495 -0.0101  0.2394   697.9202  0.108420 -382.495493 -382.489784 -382.488840 -382.525104  23.144 -1433.271344 -1442.132399 -1449.836954 -1338.210633
19581    gdb_19582                O=C1C2OC1C1NC21       3.65087    2.489340    2.085070   4.1059   56.64 -0.2483 -0.0038  0.2445   673.7487  0.096761 -398.533544 -398.527978 -398.527034 -398.563026  22.424 -1308.544518 -1316.606126 -1323.717685 -1219.780232
19582    gdb_19583                O=C1C2OC1C1OC21       3.64813    2.536860    2.114060   3.0219   52.63 -0.2610 -0.0147  0.2463   654.7830  0.083968 -418.413634 -418.408154 -418.407209 -418.443104  21.671 -1245.570852 -1252.797873 -1259.315809 -1163.536600
19583    gdb_19584                 CC1C2CC1C1CC21       3.96671    1.922330    1.776000   0.1042   77.68 -0.2476  0.1012  0.3488   854.9411  0.179978 -311.829298 -311.822722 -311.821778 -311.859449  27.966 -1915.060832 -1928.710407 -1939.972939 -1780.738138
19584    gdb_19585                 CC1C2CC1C1OC21       4.00791    1.988870    1.831600   1.7843   69.96 -0.2511  0.0926  0.3437   807.6073  0.155704 -347.755683 -347.749342 -347.748398 -347.785711  26.415 -1732.533524 -1744.552831 -1754.629371 -1611.248584
19585    gdb_19586                 CC1C2CC1N1CC21       4.10031    1.959440    1.810680   1.5403   74.31 -0.2234  0.0993  0.3227   827.6608  0.168263 -327.866460 -327.860002 -327.859057 -327.896553  27.103 -1789.776150 -1802.610591 -1813.279499 -1661.794434
19586    gdb_19587                 CC1C2OC1C1CC21       4.23693    1.945050    1.806060   1.6213   69.99 -0.2406  0.0909  0.3315   816.0628  0.155706 -347.751089 -347.744707 -347.743763 -347.781099  26.654 -1729.650747 -1741.644327 -1751.720866 -1608.354513
19587    gdb_19588                 CC1C2OC1C1NC21       4.25139    1.991680    1.840440   1.4666   66.61 -0.2334  0.0790  0.3124   789.8373  0.144183 -363.791373 -363.785134 -363.784190 -363.821296  25.847 -1606.325149 -1617.519282 -1627.002825 -1491.351695
19588    gdb_19589                 CC1C2OC1C1OC21       4.26481    2.013580    1.859550   0.2106   62.41 -0.2405  0.0711  0.3116   769.9516  0.131389 -383.673383 -383.667238 -383.666294 -383.703271  25.110 -1544.556300 -1554.920866 -1563.811414 -1436.298448
19589    gdb_19590                 CN1C2CC1C1NC21       2.98033    2.827180    2.043930   2.0014   71.14 -0.1942  0.0828  0.2771   749.8104  0.156131 -343.899697 -343.893184 -343.892240 -343.930128  26.552 -1662.028495 -1673.939243 -1684.015783 -1540.636251
19590    gdb_19591                 CN1C2CC1C1OC21       3.00862    2.894030    2.089120   1.5634   66.95 -0.2054  0.0797  0.2851   726.5391  0.143495 -363.784421 -363.778030 -363.777086 -363.814762  25.727 -1601.962706 -1613.061458 -1622.545001 -1487.251551
19591    gdb_19592                 OC1C2CC1C1CC21       4.06345    1.956690    1.808960   1.6729   70.08 -0.2455  0.0757  0.3212   803.4624  0.156237 -347.753069 -347.746689 -347.745745 -347.783056  26.952 -1730.893215 -1742.888050 -1752.964589 -1609.582548
19592    gdb_19593                 OC1C2CC1C1NC21       4.16663    1.994650    1.858930   1.7371   66.72 -0.2221  0.0779  0.2999   774.3517  0.145017 -363.796139 -363.790001 -363.789057 -363.825889  25.961 -1609.315856 -1620.573368 -1630.056911 -1494.233843
19593    gdb_19594                 OC1C2CC1C1OC21       4.18173    2.018130    1.880480   1.4456   62.57 -0.2473  0.0747  0.3220   754.0512  0.132237 -383.680112 -383.674071 -383.673127 -383.709827  25.204 -1548.778808 -1559.208635 -1568.099183 -1440.412397
19594    gdb_19595                 OC1C2CC1N1CC21       4.28120    1.988300    1.859560   1.2752   66.82 -0.2223  0.0712  0.2935   773.5918  0.144625 -363.790474 -363.784295 -363.783351 -363.820249  25.963 -1605.761018 -1616.992802 -1626.476345 -1490.694693
19595    gdb_19596                 OC1C2NC1C1NC21       4.27853    2.015460    1.870500   3.7461   63.07 -0.2382  0.0727  0.3109   753.9396  0.134114 -379.838723 -379.832953 -379.832009 -379.868205  24.645 -1487.433528 -1498.032783 -1506.923330 -1378.560717
19596    gdb_19597                 OC1C2NC1C1OC21       4.28868    2.039260    1.890990   2.9538   58.92 -0.2462  0.0658  0.3120   734.1007  0.121263 -399.721014 -399.715323 -399.714379 -399.750476  23.951 -1425.841010 -1435.601285 -1443.898837 -1323.693212
19597    gdb_19598                 OC1C2OC1C1CC21       4.37808    1.980490    1.848390   1.8507   62.50 -0.2537  0.0808  0.3345   763.0372  0.132702 -383.677270 -383.671399 -383.670454 -383.706834  24.932 -1546.995428 -1557.531931 -1566.421851 -1438.534262
19598    gdb_19599                 OC1C2OC1C1NC21       4.39333    2.028940    1.884690   2.6559   59.11 -0.2425  0.0699  0.3124   737.1290  0.121100 -399.716921 -399.711187 -399.710243 -399.746404  24.156 -1423.272616 -1433.005908 -1441.303459 -1321.137996
19599    gdb_19600                 OC1C2OC1C1OC21       4.40192    2.053600    1.905190   1.5234   55.06 -0.2540  0.0611  0.3151   717.4453  0.108233 -419.598340 -419.592687 -419.591743 -419.627803  23.444 -1361.132909 -1370.028477 -1377.733033 -1265.723304
19600    gdb_19601              CC1C2C3C(N13)C2=O       3.28769    2.430520    1.837820   2.3479   64.08 -0.2348 -0.0072  0.2276   753.3729  0.119068 -362.612996 -362.606507 -362.605563 -362.643439  25.238 -1494.734596 -1503.994746 -1512.292297 -1393.458408
19601    gdb_19602              CC1C2C3C1C(=O)N23       4.69042    1.871370    1.610370   4.3750   64.20 -0.2470  0.0031  0.2500   809.6109  0.119207 -362.621432 -362.614945 -362.614000 -362.651882  25.153 -1500.028262 -1509.289667 -1517.586591 -1398.756467
19602    gdb_19603              CC1C2C3C2C(=O)C13       3.19552    2.383370    1.779460   3.4681   67.65 -0.2341  0.0092  0.2433   782.7394  0.130959 -346.577028 -346.570430 -346.569485 -346.607555  26.064 -1620.768523 -1630.849455 -1639.739375 -1513.167672
19603    gdb_19604              CC1C2C3C2C(=O)N13       3.15359    2.663750    1.879310   4.1415   63.96 -0.2428  0.0021  0.2449   738.3743  0.119170 -362.615100 -362.608624 -362.607680 -362.645523  25.200 -1496.054875 -1505.323182 -1513.620734 -1394.766137
19604    gdb_19605                CC1C2C3N2C1C3=O       3.24914    2.399490    1.773520   3.1168   64.26 -0.2480 -0.0152  0.2328   768.2297  0.119496 -362.622149 -362.615656 -362.614712 -362.652664  25.060 -1500.478185 -1509.735826 -1518.033377 -1399.247179
19605    gdb_19606              CN1C2C3C2C(=O)C13       3.39498    2.432720    1.845710   2.7845   64.33 -0.2134  0.0022  0.2155   746.7792  0.118964 -362.604365 -362.597909 -362.596965 -362.634726  25.282 -1489.318565 -1498.599424 -1506.896975 -1387.990922
19606    gdb_19607              OC1C2C3C1C(=O)N23       4.82057    1.899680    1.634270   3.7444   57.19 -0.2480 -0.0026  0.2454   759.2246  0.095636 -398.542874 -398.536642 -398.535698 -398.573121  23.940 -1314.399177 -1322.042864 -1329.154423 -1226.114935
19607    gdb_19608              OC1C2C3C2C(=O)C13       3.30032    2.424000    1.824290   3.7084   60.64 -0.2362  0.0078  0.2441   735.3346  0.107451 -382.503165 -382.496820 -382.495876 -382.533512  24.765 -1438.085593 -1446.547552 -1454.252107 -1343.486729
19608    gdb_19609                OC1C2C3N2C1C3=O       3.36340    2.433060    1.817540   3.2315   57.54 -0.2504 -0.0162  0.2342   721.1426  0.095894 -398.546558 -398.540316 -398.539372 -398.576875  23.821 -1316.710920 -1324.348332 -1331.459891 -1228.470604
19609    gdb_19610               CC1C2C3C(C)C1N23       2.72804    2.520280    1.690370   1.7849   73.92 -0.2394  0.0713  0.3106   854.1070  0.166546 -327.870348 -327.862907 -327.861963 -327.901832  28.788 -1792.215905 -1804.433505 -1815.103040 -1665.107054
19610    gdb_19611               CC1C2C3C(C2O)N13       3.81993    1.979200    1.660830   1.2010   66.69 -0.2315  0.0683  0.2998   826.8620  0.142636 -363.787203 -363.780227 -363.779283 -363.817966  27.602 -1603.708436 -1614.440095 -1623.923639 -1489.262090
19611    gdb_19612               CC1C2C3C(O)C1N23       2.77041    2.693570    1.779860   1.6021   66.90 -0.2467  0.0581  0.3048   790.6332  0.143188 -363.800656 -363.793637 -363.792693 -363.831458  27.442 -1612.150315 -1622.854991 -1632.338534 -1497.728441
19612    gdb_19613               CC1C2C3C1C(C)N23       3.75616    1.946770    1.636910   1.6749   74.17 -0.2318  0.0888  0.3207   877.2636  0.166061 -327.864857 -327.857565 -327.856621 -327.895893  28.873 -1788.770253 -1801.081352 -1811.750887 -1661.380278
19613    gdb_19614                 CC1C2C3C2C1C3C       3.60990    1.922410    1.590250   0.2136   77.99 -0.2429  0.0983  0.3412   907.3100  0.177814 -311.824802 -311.817443 -311.816499 -311.855817  29.696 -1912.239551 -1925.397787 -1936.660319 -1778.459025
19614    gdb_19615                 CC1C2C3C2C1C3O       3.68036    1.950480    1.612550   1.8055   70.41 -0.2415  0.0839  0.3255   856.8114  0.154465 -347.748883 -347.741843 -347.740899 -347.779637  28.399 -1728.266463 -1739.847141 -1749.923681 -1607.437095
19615    gdb_19616               OC1C2C3C(O)C1N23       2.93874    2.785430    1.876090   2.2818   59.23 -0.2594  0.0444  0.3037   726.6644  0.120645 -399.733334 -399.727082 -399.726137 -399.763350  25.241 -1433.571921 -1442.980163 -1451.277087 -1331.771763
19616    gdb_19617                 OC1C2C3C2C1C3O       3.77142    2.000140    1.653920   2.2069   63.53 -0.2357  0.0744  0.3102   804.3747  0.130863 -383.675804 -383.668953 -383.668008 -383.706418  27.204 -1546.075499 -1555.997044 -1564.886964 -1438.273218
19617    gdb_19618               C1CC11C2C3C1CN23       4.69633    1.976400    1.834360   1.7386   71.41 -0.2319  0.0870  0.3189   782.5676  0.143778 -326.635088 -326.628980 -326.628035 -326.664941  25.319 -1644.930757 -1656.207722 -1665.690638 -1530.169401
19618    gdb_19619               C1CC11C2C3CC1C23       4.51884    1.968000    1.809710   0.3536   75.20 -0.2374  0.0989  0.3362   805.2908  0.155408 -310.597321 -310.591091 -310.590147 -310.627233  26.258 -1769.835796 -1781.925385 -1792.001924 -1648.734089
19619    gdb_19620               C1CC11C2C3CC1N23       4.68813    1.974900    1.814730   1.6841   71.39 -0.2316  0.0790  0.3106   787.6580  0.144117 -326.646678 -326.640562 -326.639617 -326.676564  25.213 -1652.203587 -1663.475531 -1672.958447 -1537.462938
19620    gdb_19621               C1CC11C2C3CN1C23       4.66198    2.061640    1.885780   1.6129   71.60 -0.2220  0.0871  0.3091   768.2872  0.143551 -326.627682 -326.621596 -326.620652 -326.657437  25.486 -1640.283426 -1651.574195 -1661.057739 -1525.460574
19621    gdb_19622               C1CC11C2C3OC1C23       4.71702    2.007460    1.841130   1.7384   67.65 -0.2282  0.0791  0.3073   765.1082  0.131082 -346.508518 -346.502494 -346.501549 -346.538344  24.875 -1577.777882 -1588.219004 -1597.108924 -1469.737147
19622    gdb_19623               C1CC11C2CC3C2N13       4.57593    2.053790    1.893340   1.6519   71.53 -0.2368  0.0884  0.3253   770.3012  0.143676 -326.638512 -326.632424 -326.631480 -326.668297  25.379 -1647.079348 -1658.368863 -1667.852406 -1532.275322
19623    gdb_19624               C1NC11C2C3C1CN23       4.80091    2.005560    1.858700   2.7570   67.68 -0.2332  0.0743  0.3076   757.6332  0.132633 -342.677785 -342.671859 -342.670915 -342.707506  24.350 -1523.119338 -1533.621328 -1542.511876 -1414.652525
19624    gdb_19625               C1NC11C2C3CC1N23       4.80650    1.990540    1.826690   2.5485   67.69 -0.2362  0.0727  0.3090   765.2291  0.132874 -342.686697 -342.680748 -342.679803 -342.716468  24.296 -1528.711698 -1539.199256 -1548.089176 -1420.276260
19625    gdb_19626               C1NC11C2C3OC1C23       4.83129    2.020790    1.853130   0.8628   63.84 -0.2279  0.0675  0.2954   742.9470  0.119925 -362.548201 -362.542352 -362.541408 -362.577900  23.921 -1454.075150 -1463.736906 -1472.034458 -1352.332096
19626    gdb_19627               C1OC11C2C3C1CN23       4.88123    2.029780    1.881380   2.5307   63.89 -0.2439  0.0828  0.3267   737.4203  0.120055 -362.562665 -362.556862 -362.555918 -362.592320  23.527 -1463.151440 -1472.842062 -1481.139613 -1361.380776
19627    gdb_19628               C1OC11C2C3CC1C23       4.73704    1.987590    1.825480   1.8211   67.57 -0.2464  0.0981  0.3445   766.1479  0.131537 -346.521917 -346.515960 -346.515016 -346.551671  24.566 -1586.185875 -1596.669040 -1605.559588 -1478.099960
19628    gdb_19629               C1OC11C2C3CC1N23       4.91906    1.997340    1.832950   3.0236   63.96 -0.2452  0.0711  0.3163   748.3617  0.120064 -362.569059 -362.563205 -362.562261 -362.598783  23.594 -1467.163733 -1476.822351 -1485.119903 -1365.436366
19629    gdb_19630               C1OC11C2C3OC1C23       4.94526    2.027230    1.858850   1.1823   60.01 -0.2325  0.0689  0.3015   726.0679  0.107206 -382.430988 -382.425245 -382.424301 -382.460637  23.178 -1392.793876 -1401.633595 -1409.338151 -1297.757010
19630    gdb_19631            C#CC12C3C4C(C13)N24       6.06198    1.775840    1.705630   2.1066   68.75 -0.2258  0.0107  0.2365   763.6568  0.094698 -324.162452 -324.156433 -324.155488 -324.192315  24.063 -1349.032653 -1356.811255 -1363.922187 -1261.019496
19631    gdb_19632              C#CC12C3C4C1N4C23       6.28622    1.724620    1.659200   1.4806   68.68 -0.2153  0.0197  0.2350   774.5506  0.094818 -324.163134 -324.157116 -324.156172 -324.193004  24.018 -1349.460615 -1357.239844 -1364.351403 -1261.451850
19632    gdb_19633              C#CC12C3C4C3C1C24       6.02011    1.720010    1.654510   0.9199   72.63 -0.2164  0.0314  0.2478   793.1604  0.106316 -308.121030 -308.114868 -308.113923 -308.150967  25.112 -1471.644147 -1480.222195 -1487.926123 -1377.300051
19633    gdb_19634              C#CC12C3C4C3N1C24       6.25633    1.753850    1.683880   2.0248   68.46 -0.2198  0.0137  0.2335   768.8712  0.094697 -324.161603 -324.155586 -324.154642 -324.191456  24.077 -1348.499898 -1356.279755 -1363.391314 -1260.480466
19634    gdb_19635            N#CC12C3C4C(C13)N24       6.06730    1.792830    1.721190   4.9957   62.52 -0.2494 -0.0129  0.2365   738.2044  0.084505 -340.266386 -340.260745 -340.259801 -340.296077  21.866 -1265.648002 -1272.774622 -1279.293186 -1183.904288
19635    gdb_19636              N#CC12C3C4C1N4C23       6.28586    1.741070    1.674060   3.3770   62.63 -0.2434 -0.0038  0.2397   748.5763  0.084676 -340.268272 -340.262644 -340.261700 -340.297968  21.776 -1266.831484 -1273.966262 -1280.484825 -1185.090907
19636    gdb_19637              N#CC12C3C4C3C1C24       6.02015    1.736840    1.669570   4.5729   66.39 -0.2487  0.0090  0.2577   766.8972  0.096280 -324.227813 -324.222057 -324.221113 -324.257568  22.795 -1390.047269 -1397.990906 -1405.102465 -1301.966341
19637    gdb_19638              N#CC12C3C4C3N1C24       6.25785    1.770220    1.698410   4.9509   62.33 -0.2462 -0.0099  0.2363   743.5038  0.084475 -340.265514 -340.259869 -340.258925 -340.295198  21.909 -1265.100815 -1272.224924 -1278.743488 -1183.352707
19638    gdb_19639            O=CC12C3C4C(C13)N24       5.86860    1.803890    1.712070   2.8718   61.90 -0.2345 -0.0372  0.1973   749.7151  0.094693 -361.341611 -361.335515 -361.334571 -361.371978  22.889 -1324.780686 -1332.510341 -1339.621901 -1236.827769
19639    gdb_19640              O=CC12C3C4C1N4C23       5.56044    1.787540    1.656170   3.0033   63.17 -0.2366 -0.0288  0.2077   764.1658  0.095061 -361.342894 -361.336924 -361.335980 -361.373133  22.655 -1325.585780 -1333.394502 -1340.506061 -1237.552542
19640    gdb_19641              O=CC12C3C4C3C1C24       5.34514    1.785250    1.651850   3.5291   66.75 -0.2353 -0.0179  0.2174   782.2003  0.106640 -345.301824 -345.295736 -345.294791 -345.332109  23.667 -1448.418156 -1457.042013 -1464.745941 -1354.036410
19641    gdb_19642              O=CC12C3C4C3N1C24       6.01501    1.798870    1.702870   4.2732   62.13 -0.2313 -0.0418  0.1895   752.2059  0.094605 -361.337156 -361.331047 -361.330103 -361.367593  22.926 -1321.985133 -1329.706631 -1336.818191 -1234.076142
19642    gdb_19643             CCC12C3C4C(C13)N24       4.81841    1.773440    1.672480   1.7155   70.43 -0.2113  0.0697  0.2810   844.3827  0.141946 -326.607240 -326.600365 -326.599421 -326.638297  26.749 -1627.455887 -1638.251551 -1647.735095 -1513.450052
19643    gdb_19644               CCC12C3C4C1N4C23       4.99431    1.696230    1.599510   2.0932   70.28 -0.2090  0.0687  0.2777   865.6929  0.142018 -326.603764 -326.596898 -326.595954 -326.634852  26.647 -1625.274665 -1636.075978 -1645.559521 -1511.288283
19644    gdb_19645               CCC12C3C4C3C1C24       4.81549    1.688960    1.601220   0.1990   74.34 -0.2172  0.0851  0.3023   883.5114  0.153494 -310.560841 -310.553848 -310.552904 -310.591961  27.703 -1746.944268 -1758.555067 -1768.631606 -1626.600592
19645    gdb_19646               CCC12C3C4C3N1C24       5.42207    1.717840    1.619530   1.7380   70.26 -0.2102  0.0690  0.2792   853.0215  0.142126 -326.606655 -326.599839 -326.598895 -326.637556  26.671 -1627.088794 -1637.921482 -1647.405025 -1512.985067
19646    gdb_19647               COC12C3C4C1N4C23       5.27082    1.802550    1.719640   1.2939   63.40 -0.2115  0.0657  0.2772   793.1265  0.118073 -362.514625 -362.508054 -362.507110 -362.545393  25.082 -1433.005908 -1442.214602 -1450.512154 -1331.933661
19647    gdb_19648               COC12C3C4C3C1C24       5.07532    1.794040    1.719130   1.1114   67.46 -0.2162  0.0833  0.2996   811.2209  0.129543 -346.472916 -346.466216 -346.465272 -346.503709  26.167 -1555.437306 -1565.454232 -1574.344780 -1448.003373
19648    gdb_19649             OCC12C3C4C(C13)N24       4.92813    1.804560    1.692210   2.1380   63.10 -0.2205  0.0565  0.2771   792.2545  0.118835 -362.527552 -362.521014 -362.520070 -362.558417  25.200 -1441.117717 -1450.347119 -1458.644671 -1340.106338
19649    gdb_19650               OCC12C3C4C1N4C23       5.19808    1.679350    1.596620   2.0529   63.14 -0.2182  0.0517  0.2699   821.9582  0.118610 -362.523010 -362.516340 -362.515396 -362.554030  25.363 -1438.267571 -1447.414142 -1455.711693 -1337.353456
19650    gdb_19651               OCC12C3C4C3C1C24       5.44588    1.695820    1.604530   1.4387   67.35 -0.2166  0.0641  0.2807   829.5796  0.130029 -346.479090 -346.472267 -346.471323 -346.510129  26.406 -1559.311547 -1569.251289 -1578.141837 -1452.031981
19651    gdb_19652               OCC12C3C4C3N1C24       5.56955    1.780390    1.680580   2.6906   63.06 -0.2223  0.0576  0.2799   787.5945  0.119270 -362.528566 -362.522267 -362.521323 -362.558920  24.803 -1441.754011 -1451.133388 -1459.430939 -1340.421975
19652    gdb_19653                O=C1C2CC3CC2C13       4.53388    2.060890    1.906860   3.1689   67.71 -0.2330 -0.0042  0.2288   745.1245  0.133517 -346.587659 -346.582018 -346.581074 -346.617206  23.454 -1627.439571 -1638.121030 -1647.011577 -1519.223762
19653    gdb_19654                O=C1C2CC3CN2C13       4.63255    2.113440    1.958520   3.4311   64.14 -0.2453 -0.0224  0.2229   719.3217  0.121540 -362.615641 -362.610102 -362.609158 -362.645105  22.731 -1496.394357 -1506.250641 -1514.548192 -1394.503838
19654    gdb_19655                O=C1C2CC3OC2C13       4.75832    2.082920    1.922510   1.5643   59.85 -0.2379 -0.0196  0.2183   706.7825  0.109129 -382.505011 -382.499573 -382.498629 -382.534435  22.183 -1439.243975 -1448.275084 -1455.979640 -1344.065920
19655    gdb_19656                O=C1C2CN3CC2C13       4.71272    2.098490    1.958240   2.9921   64.08 -0.2392 -0.0200  0.2192   717.8747  0.121660 -362.610289 -362.604758 -362.603814 -362.639750  22.710 -1493.035929 -1502.897233 -1511.194784 -1391.143527
19656    gdb_19657                O=C1C2OC3CC2C13       4.79774    2.103520    1.946280   3.2803   60.63 -0.2288 -0.0196  0.2092   706.3687  0.108986 -382.500556 -382.495087 -382.494143 -382.530008  22.250 -1436.448422 -1445.460079 -1453.164634 -1341.287937
19657    gdb_19658                 CC1C2CC3CC2C13       4.19293    1.963870    1.853930   0.1465   77.88 -0.2669  0.0943  0.3612   831.9621  0.180294 -311.841396 -311.834992 -311.834048 -311.871480  27.102 -1922.652435 -1936.409943 -1947.672474 -1788.287698
19658    gdb_19659                 CC1C2CC3OC2C13       4.37610    1.982390    1.866470   1.7706   69.92 -0.2364  0.0899  0.3263   793.2537  0.156165 -347.762598 -347.756404 -347.755460 -347.792573  25.751 -1736.872748 -1748.984300 -1759.060839 -1615.554551
19659    gdb_19660                 CC1C2OC3CC2C13       4.43477    2.044260    1.922620   1.5207   70.73 -0.2382  0.0900  0.3282   783.5634  0.155938 -347.764944 -347.758728 -347.757783 -347.794895  25.802 -1738.344885 -1750.442631 -1760.518543 -1617.011627
19660    gdb_19661                 CN1C2CC3OC2C13       4.55350    2.081800    1.877450   1.1590   66.87 -0.2146  0.0754  0.2899   765.7186  0.144090 -363.791620 -363.785572 -363.784628 -363.821392  25.046 -1606.480143 -1617.794131 -1627.277674 -1491.411935
19661    gdb_19662                 OC1C2CC3CC2C13       4.27000    2.030470    1.918920   1.3002   70.57 -0.2558  0.0769  0.3327   775.1655  0.156961 -347.770125 -347.764041 -347.763097 -347.799877  25.766 -1741.596009 -1753.776586 -1763.853125 -1620.137877
19662    gdb_19663                 OC1C2CC3CN2C13       4.35649    2.090970    1.963320   1.1139   66.84 -0.2288  0.0640  0.2928   748.2981  0.145335 -363.802955 -363.796978 -363.796034 -363.832652  24.939 -1613.592958 -1624.951498 -1634.435042 -1498.477687
19663    gdb_19664                 OC1C2CC3OC2C13       4.45415    2.054190    1.937480   2.2342   62.66 -0.2376  0.0701  0.3077   735.6903  0.132838 -383.690029 -383.684173 -383.683229 -383.719659  24.378 -1555.001815 -1565.547731 -1574.438279 -1446.582065
19664    gdb_19665                 OC1C2CN3CC2C13       4.42318    2.070020    1.964020   2.8959   66.99 -0.2214  0.0678  0.2893   748.8130  0.145243 -363.795884 -363.789915 -363.788971 -363.825565  24.968 -1609.155842 -1620.519402 -1630.002946 -1494.030531
19665    gdb_19666                 OC1C2OC3CC2C13       4.52021    2.118020    1.982790   2.0010   62.90 -0.2409  0.0779  0.3188   727.1330  0.133085 -383.694114 -383.688435 -383.687490 -383.723569  24.008 -1557.565189 -1568.222175 -1577.112095 -1449.035625
19666    gdb_19667                C#CC1C2C3C1CN23       5.96945    1.639090    1.530090   1.2669   70.10 -0.2381  0.0454  0.2834   835.2135  0.119467 -325.416022 -325.409683 -325.408739 -325.446288  25.270 -1507.807491 -1517.162395 -1525.459946 -1406.676258
19667    gdb_19668                C#CC1C2C3CC1C23       4.71707    1.778270    1.660300   0.8568   73.31 -0.2462  0.0459  0.2921   821.1052  0.131279 -309.380272 -309.373850 -309.372906 -309.410568  26.135 -1633.978215 -1644.170216 -1653.060764 -1526.488434
19668    gdb_19669                C#CC1C2C3CC1N23       4.86036    1.786590    1.660560   1.2902   69.18 -0.2507  0.0358  0.2866   803.4084  0.119918 -325.429147 -325.422827 -325.421883 -325.459445  25.102 -1516.043546 -1525.410373 -1533.707925 -1414.932394
19669    gdb_19670                C#CC1C2C3CN1C23       4.90906    1.832740    1.713500   1.7583   69.88 -0.2297  0.0272  0.2569   788.6831  0.119425 -325.406282 -325.399984 -325.399040 -325.436457  25.331 -1501.695553 -1511.076185 -1519.373737 -1400.507217
19670    gdb_19671                C#CC1C2C3OC1C23       5.01240    1.811970    1.685610   1.9769   66.01 -0.2357  0.0372  0.2730   782.7657  0.106863 -345.291533 -345.285313 -345.284369 -345.321745  24.735 -1441.960461 -1450.501486 -1458.206042 -1347.532907
19671    gdb_19672                C#CC1C2CC3C2N13       4.77516    1.845270    1.725500   1.8508   69.73 -0.2399  0.0282  0.2681   787.6804  0.119499 -325.417605 -325.411308 -325.410363 -325.447806  25.232 -1508.800837 -1518.182097 -1526.479021 -1407.628816
19672    gdb_19673                N#CC1C2C3C1CN23       5.97282    1.656630    1.544880   3.0272   64.79 -0.2608  0.0245  0.2852   808.0802  0.109229 -341.523471 -341.517508 -341.516564 -341.553547  23.142 -1426.628534 -1435.330201 -1443.034757 -1331.755448
19673    gdb_19674                N#CC1C2C3CC1C23       4.72454    1.802970    1.681900   4.3015   67.84 -0.2711  0.0251  0.2962   793.6883  0.121086 -325.488898 -325.482842 -325.481898 -325.519026  24.004 -1553.537836 -1563.070326 -1571.367877 -1452.320007
19674    gdb_19675                N#CC1C2C3CC1N23       4.86664    1.810770    1.681560   2.3287   63.96 -0.2689  0.0138  0.2826   776.3639  0.109652 -341.536178 -341.530216 -341.529272 -341.566309  23.021 -1434.602291 -1443.304585 -1451.009141 -1339.763718
19675    gdb_19676                N#CC1C2C3CN1C23       4.91386    1.859860    1.737570   4.2904   64.40 -0.2516  0.0050  0.2566   761.6028  0.109124 -341.512672 -341.506726 -341.505782 -341.542681  23.267 -1419.852064 -1428.564399 -1436.268955 -1324.936935
19676    gdb_19677                N#CC1C2C3NC1C23       4.92653    1.809670    1.685490   5.5759   64.51 -0.2340  0.0239  0.2579   776.4550  0.109568 -341.517800 -341.511860 -341.510916 -341.547846  23.338 -1423.069930 -1431.786030 -1439.490586 -1328.178019
19677    gdb_19678                N#CC1C2C3OC1C23       5.02803    1.836450    1.707950   5.1843   60.63 -0.2573  0.0150  0.2723   755.6995  0.096635 -361.399150 -361.393301 -361.392357 -361.429170  22.623 -1360.886926 -1368.771577 -1375.883136 -1272.716264
19678    gdb_19679                N#CC1C2CC3C2N13       4.78166    1.872680    1.748690   4.4575   64.30 -0.2631  0.0061  0.2693   760.8489  0.109175 -341.523983 -341.518034 -341.517090 -341.554020  23.186 -1426.949818 -1435.660271 -1443.364826 -1332.052260
19679    gdb_19680                O=CC1C2C3C1CN23       5.85953    1.533530    1.440810   2.2299   65.43 -0.2520 -0.0258  0.2261   861.8352  0.119645 -362.594994 -362.588728 -362.587784 -362.625619  24.021 -1483.438179 -1492.838263 -1501.135815 -1382.276198
19680    gdb_19681                O=CC1C2C3CC1C23       4.45574    1.877810    1.676130   2.7253   67.51 -0.2384 -0.0203  0.2181   801.0526  0.131142 -346.555478 -346.549058 -346.548114 -346.586214  24.964 -1607.245704 -1617.438333 -1626.328880 -1499.776003
19681    gdb_19682                O=CC1C2C3CC1N23       4.54558    1.907420    1.689700   1.3824   63.70 -0.2412 -0.0309  0.2102   779.3801  0.119771 -362.604275 -362.597946 -362.597002 -362.635011  23.967 -1489.262090 -1498.622641 -1506.920193 -1388.169762
19682    gdb_19683                O=CC1C2C3CN1C23       4.59641    1.946240    1.735480   3.4531   64.25 -0.2341 -0.0285  0.2055   768.5584  0.119323 -362.580754 -362.574486 -362.573542 -362.611272  24.169 -1474.502450 -1483.901280 -1492.198832 -1373.273326
19683    gdb_19684                O=CC1C2C3OC1C23       5.20942    1.641200    1.533590   3.4231   60.45 -0.2382 -0.0296  0.2086   820.1609  0.106929 -382.468674 -382.462426 -382.461482 -382.499527  23.643 -1416.442180 -1424.965007 -1432.669563 -1322.160835
19684    gdb_19685                O=CC1C2CC3C2N13       4.29043    1.961090    1.911070   3.5460   64.08 -0.2469 -0.0292  0.2177   749.4630  0.119324 -362.592705 -362.586396 -362.585452 -362.623354  24.060 -1482.001810 -1491.374912 -1499.672464 -1380.854890
19685    gdb_19686                O=CN1C2C3CC1C23       4.91002    1.859310    1.668760   3.9493   65.49 -0.2318  0.0182  0.2500   785.8698  0.120170 -362.615790 -362.609658 -362.608714 -362.646129  23.905 -1496.487856 -1505.972027 -1514.269578 -1395.146407
19686    gdb_19687                 CCC1C2C3C1CN23       5.10024    1.511040    1.371670   1.8331   74.05 -0.2338  0.0828  0.3166   969.3527  0.166743 -327.859748 -327.852636 -327.851692 -327.891038  27.894 -1785.564309 -1797.988360 -1808.657896 -1658.333722
19687    gdb_19688                 CCC1C2C3CC1C23       4.43869    1.587580    1.472260   0.2332   77.52 -0.2424  0.0866  0.3290   955.2551  0.178623 -311.821412 -311.814232 -311.813288 -311.852786  28.727 -1910.112296 -1923.382856 -1934.645388 -1776.557045
19688    gdb_19689                 CCC1C2C3CC1N23       4.57658    1.586440    1.468980   1.8246   73.53 -0.2389  0.0729  0.3118   939.3882  0.167291 -327.871438 -327.864353 -327.863409 -327.902832  27.720 -1792.899890 -1805.340883 -1816.010418 -1665.734563
19689    gdb_19690                 CCC1C2C3OC1C23       4.69741    1.616650    1.507210   1.6404   70.08 -0.2294  0.0746  0.3040   911.7537  0.154253 -347.736695 -347.729712 -347.728768 -347.767968  27.367 -1720.618383 -1732.234829 -1742.311369 -1600.114692
19690    gdb_19691                 CCC1C2CC3C2N13       4.45313    1.631140    1.524250   1.5983   74.12 -0.2337  0.0937  0.3274   925.2235  0.166828 -327.862112 -327.854993 -327.854049 -327.893518  27.919 -1787.047741 -1799.467399 -1810.136934 -1659.889944
19691    gdb_19692                 COC1C2C3C1CN23       5.38391    1.608480    1.461860   2.2238   67.50 -0.2332  0.0805  0.3137   894.3936  0.142879 -363.772473 -363.765617 -363.764673 -363.803554  26.222 -1594.465228 -1605.272188 -1614.755732 -1480.218430
19692    gdb_19693                 COC1C2C3CC1C23       4.66856    1.697640    1.577120   1.1264   71.08 -0.2409  0.0876  0.3285   880.7928  0.154741 -347.742201 -347.735235 -347.734291 -347.773462  27.039 -1724.073447 -1735.700562 -1745.777101 -1603.562226
19693    gdb_19694                 COC1C2C3CC1N23       4.82440    1.690870    1.568750   1.5743   67.24 -0.2458  0.0685  0.3144   867.0925  0.143318 -363.789888 -363.782999 -363.782055 -363.821203  26.085 -1605.393298 -1616.179550 -1625.663093 -1491.293336
19694    gdb_19695                 COC1C2C3OC1C23       4.87017    1.744370    1.611370   2.0826   63.70 -0.2311  0.0743  0.3054   837.9876  0.130288 -383.652302 -383.645524 -383.644579 -383.683571  25.651 -1531.327783 -1541.295136 -1550.185056 -1423.936520
19695    gdb_19696                 OCC1C2C3C1CN23       5.20605    1.554660    1.405480   2.3109   67.06 -0.2358  0.0716  0.3074   904.1822  0.143387 -363.780337 -363.773483 -363.772539 -363.811388  26.563 -1599.399959 -1610.208174 -1619.691718 -1485.134335
19696    gdb_19697                 OCC1C2C3CC1C23       4.51453    1.561170    1.461600   1.6822   70.44 -0.2413  0.0760  0.3173   916.4801  0.155272 -347.741298 -347.734347 -347.733403 -347.772519  27.431 -1723.506807 -1735.143334 -1745.219873 -1602.970485
19697    gdb_19698                 OCC1C2C3CC1N23       4.71100    1.569110    1.462360   2.8887   66.71 -0.2404  0.0696  0.3100   897.9807  0.143769 -363.790703 -363.783792 -363.782848 -363.822040  26.480 -1605.904718 -1616.677165 -1626.160708 -1491.818561
19698    gdb_19699                 OCC1C2C3CN1C23       4.69222    1.698650    1.565300   2.7512   66.64 -0.2343  0.0652  0.2996   852.5988  0.143777 -363.771065 -363.764342 -363.763397 -363.802106  26.414 -1593.581696 -1604.472115 -1613.955031 -1479.309797
19699    gdb_19700                 OCC1C2C3OC1C23       4.77068    1.648990    1.527510   2.0115   62.53 -0.2373  0.0559  0.2932   853.9115  0.130917 -383.657258 -383.650471 -383.649527 -383.688568  26.102 -1534.437718 -1544.399423 -1553.289970 -1427.072183
19700    gdb_19701                 OCC1C2CC3C2N13       4.50764    1.676810    1.565220   2.7494   66.66 -0.2468  0.0756  0.3224   861.5042  0.143851 -363.783204 -363.776506 -363.775562 -363.814140  26.331 -1601.199028 -1612.105134 -1621.588678 -1486.861240
19701    gdb_19702                CC1C2C3C=CC2C13       5.59094    1.775550    1.616380   0.2207   75.81 -0.2166  0.0093  0.2260   849.0293  0.155537 -310.613214 -310.606902 -310.605958 -310.643147  26.393 -1779.808797 -1791.846929 -1801.923469 -1658.720268
19702    gdb_19703                CC1C2C3C=CC2N13       5.73284    1.838840    1.675540   1.5551   72.15 -0.2128 -0.0049  0.2079   815.9107  0.143802 -326.643252 -326.637005 -326.636061 -326.673166  25.713 -1650.053741 -1661.243481 -1670.727025 -1535.330663
19703    gdb_19704                OC1C2C3C=CC2C13       5.69568    1.830240    1.661880   1.3564   68.27 -0.2175  0.0084  0.2259   790.2632  0.132032 -346.539877 -346.533848 -346.532904 -346.569560  25.127 -1597.455936 -1607.893921 -1616.784469 -1489.325468
19704    gdb_19705                 CC1C2C3CCC2C13       5.09300    1.702750    1.542450   0.0319   78.75 -0.2821  0.1043  0.3864   910.2253  0.179923 -311.840542 -311.833894 -311.832950 -311.870883  27.506 -1922.116543 -1935.720938 -1946.983469 -1787.913076
19705    gdb_19706                 CC1C2C3COC2C13       5.42651    1.725270    1.580550   1.5932   71.06 -0.2334  0.1003  0.3336   860.7888  0.155877 -347.760463 -347.754107 -347.753163 -347.790568  25.998 -1735.533017 -1747.542912 -1757.619451 -1614.296395
19706    gdb_19707                 CN1C2C3COC2C13       5.48884    1.812670    1.643120   0.3636   67.89 -0.2150  0.0877  0.3027   822.3903  0.143658 -363.783056 -363.776768 -363.775824 -363.813107  25.448 -1601.106156 -1612.269541 -1621.753085 -1486.213023
19707    gdb_19708                 OC1C2C3CCC2C13       5.20216    1.731050    1.564810   1.6751   70.82 -0.2494  0.0783  0.3277   854.9210  0.156419 -347.767200 -347.760817 -347.759872 -347.797319  26.309 -1739.760545 -1751.753497 -1761.829409 -1618.532709
19708    gdb_19709                 OC1C2C3CCN2C13       5.29890    1.808940    1.625550   1.1662   67.65 -0.2320  0.0746  0.3066   819.9476  0.144520 -363.797665 -363.791409 -363.790465 -363.827662  25.567 -1610.273435 -1621.456901 -1630.940444 -1495.346417
19709    gdb_19710                 OC1C2C3COC2C13       5.52458    1.775380    1.622580   1.7167   63.61 -0.2342  0.0778  0.3120   801.6397  0.132360 -383.686082 -383.680011 -383.679067 -383.715942  24.737 -1552.525037 -1562.936039 -1571.826586 -1444.249614
19710    gdb_19711                C1C2C1C1CC2C=C1       3.44071    2.498860    2.447780   0.2039   73.89 -0.2357  0.0198  0.2556   709.5524  0.157852 -310.649682 -310.644146 -310.643202 -310.678748  24.727 -1802.692795 -1815.217875 -1825.294414 -1681.060215
19711    gdb_19712                C1C2C1C1OC2C=C1       3.59655    2.573180    2.490060   1.5607   65.97 -0.2340  0.0085  0.2424   670.5386  0.133619 -346.567746 -346.562385 -346.561441 -346.596739  23.407 -1614.943985 -1625.801145 -1634.691693 -1506.380535
19712    gdb_19713                C1C2C=CC1C1OC21       4.04859    2.425900    2.247420   1.8327   65.86 -0.2325  0.0049  0.2374   683.5954  0.133837 -346.578898 -346.573582 -346.572638 -346.607866  23.201 -1621.941965 -1632.827364 -1641.717911 -1513.362828
19713    gdb_19714                N1C2C1C1OC2C=C1       3.63569    2.628030    2.548100   1.7019   62.60 -0.2338  0.0144  0.2482   647.9619  0.121862 -362.605399 -362.600111 -362.599167 -362.634365  22.764 -1489.967410 -1499.981198 -1508.278750 -1387.764391
19714    gdb_19715                N1C2C=CC1C1OC21       4.17619    2.450430    2.281410   3.0815   62.25 -0.2206 -0.0032  0.2173   663.3343  0.122169 -362.611716 -362.606479 -362.605535 -362.640645  22.602 -1493.931384 -1503.977176 -1512.274727 -1391.705148
19715    gdb_19716                O1C2C1C1OC2C=C1       3.65203    2.670620    2.593830   0.1510   58.46 -0.2395  0.0036  0.2431   628.7976  0.109079 -382.487845 -382.482649 -382.481705 -382.516771  22.034 -1428.472155 -1437.655122 -1445.359677 -1332.981601
19716    gdb_19717                 C1C2C1C1CC2CO1       3.38975    2.455630    2.415620   1.6248   69.26 -0.2412  0.0872  0.3284   713.6646  0.157876 -347.789161 -347.783565 -347.782620 -347.818380  24.544 -1753.541270 -1766.028072 -1776.103984 -1631.748676
19717    gdb_19718                 C1C2C1C1CCC2C1       3.22037    2.348410    2.335030   0.1709   76.14 -0.2535  0.0856  0.3391   761.8176  0.182205 -311.867506 -311.861703 -311.860759 -311.896837  25.989 -1939.036695 -1953.171336 -1964.433867 -1804.199444
19718    gdb_19719                 C1C2C1C1CCC2O1       3.38195    2.405810    2.378930   1.4027   68.46 -0.2463  0.0814  0.3277   721.6692  0.158111 -347.792647 -347.787026 -347.786082 -347.821911  24.596 -1755.728766 -1768.199880 -1778.276420 -1633.964410
19719    gdb_19720                 C1C2C1C1OCC2O1       3.56372    2.519090    2.466800   1.7721   61.48 -0.2530  0.0825  0.3355   673.9796  0.134042 -383.716848 -383.711488 -383.710544 -383.745957  22.962 -1571.830979 -1582.688140 -1591.578687 -1463.084297
19720    gdb_19721               C1C2C3CC(CO3)N12       3.45703    2.535300    2.485720   0.6558   66.03 -0.2249  0.0956  0.3205   686.6387  0.146204 -363.826033 -363.820590 -363.819645 -363.855147  23.605 -1628.074611 -1639.768241 -1649.251157 -1512.593502
19721    gdb_19722                 C1CC2CC1C1OC21       3.76142    2.315520    2.116610   1.9265   68.78 -0.2537  0.0899  0.3436   736.9413  0.158024 -347.802569 -347.796883 -347.795939 -347.831949  24.498 -1761.954911 -1774.385236 -1784.461776 -1640.263345
19722    gdb_19723                 C1CC2OC1C1NC21       3.99356    2.332490    2.133190   2.9809   65.89 -0.2315  0.0771  0.3086   718.5437  0.146412 -363.839395 -363.833784 -363.832840 -363.868755  23.887 -1636.459386 -1648.047594 -1657.531138 -1521.132644
19723    gdb_19724                 C1CC2OC1C1OC21       4.01139    2.363410    2.158290   2.9111   61.77 -0.2522  0.0888  0.3410   698.9445  0.133687 -383.722786 -383.717272 -383.716328 -383.752118  23.088 -1575.557127 -1586.317652 -1595.208199 -1466.950380
19724    gdb_19725                 C1OC2CC1C1NC21       3.93841    2.338190    2.166910   1.5099   65.83 -0.2346  0.0793  0.3139   711.0528  0.146649 -363.835483 -363.829957 -363.829013 -363.864719  23.769 -1634.004571 -1645.646118 -1655.129661 -1518.600018
19725    gdb_19726                 C1OC2CC1C1OC21       3.95823    2.367680    2.189960   1.1993   61.73 -0.2460  0.0862  0.3322   691.9173  0.133830 -383.718790 -383.713344 -383.712400 -383.748006  23.044 -1573.049601 -1583.852796 -1592.743344 -1464.370063
19726    gdb_19727                 C1OC2OC1C1NC21       4.20852    2.396540    2.214470   2.7176   58.65 -0.2407  0.0741  0.3148   672.4316  0.122425 -399.760543 -399.755220 -399.754276 -399.789698  22.247 -1450.645813 -1460.637012 -1468.934563 -1348.305370
19727    gdb_19728                 C1OC2OC1C1OC21       4.22777    2.426630    2.238980   2.1423   54.56 -0.2584  0.0832  0.3416   653.5267  0.109655 -419.642619 -419.637390 -419.636446 -419.671742  21.476 -1388.918380 -1398.080012 -1405.784567 -1293.295421
19728    gdb_19729                C1C2CC3C=CC2C13       3.91697    2.512170    2.248100   0.1837   74.74 -0.2278  0.0201  0.2479   710.0865  0.158467 -310.659307 -310.653970 -310.653026 -310.688228  23.917 -1808.732569 -1821.382523 -1831.459063 -1687.009001
19729    gdb_19730                C1C2OC3C2C=CC13       4.05683    2.567900    2.271350   1.5913   67.01 -0.2325  0.0079  0.2405   672.5847  0.134178 -346.579663 -346.574497 -346.573553 -346.608517  22.636 -1622.422009 -1633.401534 -1642.292082 -1513.771336
19730    gdb_19731                C1C2OC3C=CC2C13       4.12298    2.601340    2.319540   1.3970   67.70 -0.2391  0.0072  0.2463   667.9221  0.134017 -346.579887 -346.574718 -346.573774 -346.608705  22.719 -1622.562571 -1633.540214 -1642.430761 -1513.889308
19731    gdb_19732                 C1C2C3COC2CN13       4.00920    2.455140    2.275300   1.2860   65.90 -0.2220  0.0925  0.3145   691.4085  0.146868 -363.822734 -363.817428 -363.816484 -363.851787  22.880 -1626.004458 -1637.784057 -1647.267601 -1510.485072
19732    gdb_19733                 C1C2CC3CCC2C13       3.67864    2.343260    2.141170   0.1051   76.79 -0.2757  0.0906  0.3663   765.3252  0.182465 -311.875543 -311.869826 -311.868881 -311.904878  25.292 -1944.079985 -1958.268591 -1969.530495 -1809.245244
19733    gdb_19734                 C1C2CC3COC2C13       3.83480    2.424610    2.224440   1.4727   69.54 -0.2330  0.0964  0.3295   717.9092  0.158450 -347.797560 -347.792094 -347.791150 -347.826733  23.754 -1758.811718 -1771.380096 -1781.456635 -1636.990258
19734    gdb_19735                 C1C2CC3OCC2C13       3.86061    2.405490    2.203480   1.6018   69.62 -0.2351  0.0941  0.3292   719.8219  0.158456 -347.796047 -347.790582 -347.789637 -347.825227  23.751 -1757.862297 -1770.431302 -1780.507214 -1636.045230
19735    gdb_19736                 C1C2OC3CCC2C13       3.86739    2.428810    2.207060   1.5499   69.82 -0.2319  0.0922  0.3241   721.9250  0.158033 -347.797690 -347.792124 -347.791180 -347.826963  24.072 -1758.893294 -1771.398921 -1781.475461 -1637.134585
19736    gdb_19737                 C1C2OC3COC2C13       4.02424    2.519460    2.278990   1.8542   62.69 -0.2272  0.0933  0.3205   676.4698  0.134020 -383.716105 -383.710827 -383.709883 -383.745166  22.479 -1571.364740 -1582.273356 -1591.163904 -1462.587937
19737    gdb_19738                 C1C2OC3OCC2C13       4.07712    2.492760    2.278070   2.5224   62.40 -0.2430  0.0934  0.3364   676.6252  0.134322 -383.723484 -383.718238 -383.717293 -383.752535  22.342 -1575.995129 -1586.923825 -1595.813745 -1467.212051
19738    gdb_19739                 C1CC2CC3OC2C13       3.79756    2.390170    2.162540   1.8094   68.90 -0.2356  0.0863  0.3219   727.1532  0.158267 -347.795144 -347.789599 -347.788654 -347.824413  24.013 -1757.295656 -1769.814461 -1779.890373 -1635.534438
19739    gdb_19740                 C1OC2C3CC1C2O3       3.95699    2.474760    2.245250   1.2299   61.92 -0.2461  0.0795  0.3256   680.5221  0.134134 -383.715663 -383.710362 -383.709418 -383.744779  22.486 -1571.087381 -1581.981564 -1590.872112 -1462.345091
19740    gdb_19741                 C1OC2CC3OC2C13       3.98859    2.455310    2.226000   1.2231   61.92 -0.2328  0.0860  0.3188   682.0290  0.134123 -383.713539 -383.708239 -383.707295 -383.742653  22.511 -1569.754552 -1580.649363 -1589.539910 -1461.011007
19741    gdb_19742               C1=CC2C3C=CC2C13       5.22882    2.126120    2.126110   0.0000   71.83 -0.2187 -0.0206  0.1981   705.9907  0.133295 -309.418066 -309.412720 -309.411776 -309.446951  23.515 -1657.694290 -1668.561491 -1677.452039 -1549.319093
19742    gdb_19743                C1CC2C3C=CC2C13       4.77018    2.049470    2.023020   0.3087   74.91 -0.2142  0.0179  0.2321   758.3029  0.157633 -310.650406 -310.644764 -310.643820 -310.679653  24.568 -1803.147111 -1815.605675 -1825.682215 -1681.628111
19743    gdb_19744                C1OC2C3C=CC2C13       5.02122    2.090000    2.089500   1.2304   68.06 -0.2222  0.0111  0.2334   712.5337  0.133523 -346.570484 -346.565110 -346.564166 -346.599531  23.113 -1616.662104 -1627.511107 -1636.401655 -1508.132540
19744    gdb_19745                 C1CC2C3CCC2C13       4.39764    1.944120    1.944110   0.0000   77.48 -0.2725  0.0940  0.3664   814.0599  0.182372 -311.878205 -311.872320 -311.871376 -311.907747  25.473 -1945.750414 -1959.833599 -1971.096130 -1811.045567
19745    gdb_19746                 C1CC2C3COC2C13       4.61972    1.997660    1.971140   1.6540   70.08 -0.2281  0.0922  0.3203   769.4890  0.157933 -347.794753 -347.789034 -347.788090 -347.824214  24.226 -1757.050300 -1769.459918 -1779.536458 -1635.409563
19746    gdb_19747                 C1OC2C3COC2C13       4.86115    2.026560    2.026390   1.5207   62.85 -0.2204  0.0872  0.3076   725.1953  0.133801 -383.709223 -383.703762 -383.702818 -383.738495  22.776 -1567.046223 -1577.840005 -1586.730553 -1458.401825
19747    gdb_19748                O=C1C2C3CC1CC23       3.59712    2.302340    2.190500   3.2459   66.74 -0.2312 -0.0046  0.2266   715.6423  0.134229 -346.634534 -346.628930 -346.627986 -346.664011  23.406 -1656.854056 -1667.558732 -1676.449279 -1548.594321
19748    gdb_19749                O=C1C2C3CC1CN23       3.72880    2.340780    2.216230   2.5413   63.15 -0.2400 -0.0214  0.2187   692.5573  0.122369 -362.670115 -362.664623 -362.663679 -362.699523  22.566 -1530.577282 -1540.463059 -1548.760610 -1428.651623
19749    gdb_19750                O=C1C2C3CC1OC23       3.77023    2.353250    2.238820   3.0831   59.30 -0.2268 -0.0193  0.2074   676.3210  0.109679 -382.545185 -382.539776 -382.538832 -382.574552  22.157 -1464.453521 -1473.502829 -1481.207384 -1369.239698
19750    gdb_19751                O=C1C2C3OC1OC23       3.95913    2.418620    2.294990   2.8660   51.70 -0.2346 -0.0328  0.2018   636.5727  0.085379 -418.459275 -418.454116 -418.453172 -418.488483  20.700 -1274.210990 -1281.639442 -1288.158005 -1192.012331
19751    gdb_19752                 CC1C2C3CC1CC23       3.49436    2.149510    2.075320   0.0458   76.52 -0.2583  0.0925  0.3508   802.0954  0.181064 -311.888467 -311.882127 -311.881183 -311.918405  27.068 -1952.189912 -1965.987580 -1977.250111 -1817.733558
19752    gdb_19753                 CC1C2C3CC1CN23       3.60483    2.177480    2.109950   1.7309   72.74 -0.2328  0.0883  0.3211   777.9721  0.169416 -327.928218 -327.921980 -327.921036 -327.958128  26.160 -1828.529851 -1841.502344 -1852.171880 -1700.433301
19753    gdb_19754                 CC1C2C3CC1OC23       3.63519    2.194850    2.133540   1.4676   68.93 -0.2275  0.0930  0.3205   759.8585  0.156832 -347.805550 -347.799402 -347.798458 -347.835425  25.699 -1763.825515 -1775.965932 -1786.042471 -1642.444567
19754    gdb_19755                 CC1C2C3OC1OC23       3.85246    2.279570    2.207440   1.8098   61.40 -0.2388  0.0909  0.3297   713.7225  0.132725 -383.728302 -383.722415 -383.721471 -383.758013  24.126 -1579.018467 -1589.544930 -1598.435478 -1470.649545
19755    gdb_19756               CC1C2CC3C(C2)N13       3.54835    2.232680    2.153070   1.5629   72.96 -0.2339  0.0918  0.3257   771.3355  0.169258 -327.930960 -327.924719 -327.923775 -327.960849  26.246 -1830.250480 -1843.221091 -1853.890627 -1702.140753
19756    gdb_19757                 OC1C2C3CC1CC23       3.54151    2.205420    2.129650   1.6344   68.97 -0.2494  0.0784  0.3277   751.6145  0.157535 -347.814370 -347.808245 -347.807300 -347.844151  25.922 -1769.360144 -1781.514994 -1791.590906 -1647.920210
19757    gdb_19758                 OC1C2C3CC1CN23       3.66531    2.254110    2.178880   2.3307   65.63 -0.2353  0.0674  0.3027   725.6428  0.145900 -363.852135 -363.846178 -363.845234 -363.881777  24.914 -1644.453850 -1655.824941 -1665.308485 -1529.304066
19758    gdb_19759                 OC1C2C3CC1OC23       3.69640    2.271580    2.200120   0.7266   61.87 -0.2286  0.0685  0.2971   708.0457  0.133340 -383.729424 -383.723567 -383.722623 -383.759014  24.429 -1579.722532 -1590.267821 -1599.158368 -1471.277682
19759    gdb_19760                 OC1C2C3OC1OC23       3.91141    2.351410    2.275490   1.7009   53.95 -0.2393  0.0832  0.3225   663.0209  0.109515 -419.652448 -419.646987 -419.646043 -419.681772  22.608 -1395.086166 -1404.102216 -1411.806771 -1299.589337
19760    gdb_19761                C1C2C3CC1C=CC23       3.06813    2.873010    2.401870   0.4667   74.28 -0.2200  0.0274  0.2475   706.2088  0.158692 -310.689076 -310.683571 -310.682627 -310.718119  24.415 -1827.412885 -1839.957417 -1850.033956 -1705.765872
19761    gdb_19762                C1C2C3OC1C=CC23       3.20630    2.981240    2.483930   1.3462   66.90 -0.2248  0.0152  0.2400   663.2166  0.134368 -346.605677 -346.600396 -346.599452 -346.634588  23.065 -1638.746029 -1649.653390 -1658.543938 -1530.131123
19762    gdb_19763                O1C2C3OC1C=CC23       3.35901    3.104020    2.572350   1.4576   59.56 -0.2333  0.0046  0.2380   620.3831  0.110043 -382.525263 -382.520224 -382.519280 -382.554028  21.627 -1451.952287 -1461.233773 -1468.938328 -1356.360704
19763    gdb_19764                 C1C2C3CC1CCC23       2.88187    2.679080    2.231060   0.0270   76.16 -0.2536  0.0804  0.3340   765.7837  0.182552 -311.893064 -311.886993 -311.886049 -311.922932  25.890 -1955.074571 -1969.041038 -1980.303570 -1820.574291
19764    gdb_19765                 C1C2C3CC1COC23       2.99278    2.777450    2.344510   1.4781   69.28 -0.2176  0.0811  0.2986   716.3825  0.158143 -347.808316 -347.802480 -347.801535 -347.838023  24.452 -1765.561205 -1777.897404 -1787.973316 -1644.074835
19765    gdb_19766                 C1C2C3CC1OCC23       3.02637    2.757510    2.343830   1.5043   69.51 -0.2291  0.0838  0.3130   716.0890  0.158143 -347.812469 -347.806632 -347.805688 -347.842109  24.540 -1768.167250 -1780.502822 -1790.579361 -1646.638837
19766    gdb_19767                 C1C2C3CCC1OC23       3.00635    2.777720    2.311080   1.3651   68.83 -0.2200  0.0824  0.3024   720.6806  0.158350 -347.812025 -347.806200 -347.805256 -347.841692  24.497 -1767.888636 -1780.231738 -1790.308277 -1646.377166
19767    gdb_19768                 C1C2C3COC1CN23       3.13706    2.815530    2.383770   0.8124   65.94 -0.2219  0.0865  0.3084   690.7541  0.146413 -363.850040 -363.844353 -363.843408 -363.879538  23.649 -1643.139219 -1654.679737 -1664.162653 -1527.899074
19768    gdb_19769                 C1C2C3COC1OC23       3.16818    2.872460    2.426990   2.1765   61.87 -0.2325  0.0838  0.3163   671.4561  0.134232 -383.736481 -383.730933 -383.729989 -383.765945  22.929 -1584.150863 -1594.890052 -1603.780600 -1475.626947
19769    gdb_19770                 C1C2C3OC1COC23       3.12600    2.878030    2.426310   1.3010   62.02 -0.2199  0.0795  0.2994   672.4353  0.133976 -383.723893 -383.718336 -383.717392 -383.753310  23.041 -1576.251780 -1586.985321 -1595.875869 -1467.698370
19770    gdb_19771                 C1CC2OC3C1C3O2       3.13974    2.892800    2.389170   1.5081   61.54 -0.2238  0.0846  0.3084   676.8236  0.134091 -383.732913 -383.727309 -383.726365 -383.762485  23.038 -1581.911911 -1592.615959 -1601.506507 -1473.455765
19771    gdb_19772                 C1NC2C3OC1OC23       3.21787    2.953320    2.457400   1.3815   58.19 -0.2029  0.0717  0.2746   649.8422  0.122569 -399.765191 -399.759699 -399.758755 -399.794610  22.513 -1453.562475 -1463.447624 -1471.745176 -1351.387695
19772    gdb_19773                 C1OC2C3OC1OC23       3.27194    2.988570    2.502420   0.5750   54.89 -0.2290  0.0662  0.2952   630.4394  0.109699 -419.640880 -419.635552 -419.634608 -419.670180  21.549 -1387.827142 -1396.926650 -1404.631206 -1292.315252
19773    gdb_19774                N=C1C2OC2C2CN12       3.33303    2.715310    1.832390   2.7389   62.20 -0.2490 -0.0159  0.2331   717.3899  0.109232 -378.674235 -378.668404 -378.667460 -378.704015  23.231 -1384.558448 -1393.342319 -1401.046874 -1289.243596
19774    gdb_19775                O=C1C2CC2C2CC12       3.07357    2.553500    1.702640   3.2919   67.47 -0.2326 -0.0184  0.2142   782.1326  0.132603 -346.600269 -346.594096 -346.593152 -346.630359  25.160 -1635.352460 -1645.700083 -1654.590631 -1527.477388
19775    gdb_19776                O=C1C2CC2C2CN12       3.10552    2.727820    1.787930   4.1487   63.92 -0.2484 -0.0133  0.2351   744.1494  0.120927 -362.646329 -362.640304 -362.639360 -362.676303  24.132 -1515.651353 -1525.202668 -1533.500219 -1414.080864
19776    gdb_19777                O=C1C2CC2C2NC12       3.21677    2.559930    1.737230   3.5480   64.18 -0.2276 -0.0245  0.2031   755.7646  0.121137 -362.640975 -362.634953 -362.634009 -362.670938  24.325 -1512.291670 -1521.844867 -1530.142418 -1410.714278
19777    gdb_19778                O=C1C2CC2C2OC12       3.30481    2.571370    1.760860   3.1870   60.34 -0.2417 -0.0379  0.2039   735.1011  0.108402 -382.523327 -382.517400 -382.516456 -382.553254  23.527 -1450.737430 -1459.461687 -1467.166243 -1355.875012
19778    gdb_19779                O=C1C2CC2N2CC12       3.21202    2.585520    1.740580   2.4588   64.20 -0.2423 -0.0314  0.2109   754.4461  0.120551 -362.632573 -362.626512 -362.625568 -362.662585  24.336 -1507.019339 -1516.548063 -1524.845615 -1405.472695
19779    gdb_19780                O=C1C2NC2C2CN12       3.24083    2.738110    1.824990   4.5626   60.68 -0.2401 -0.0191  0.2209   718.6221  0.109461 -378.685915 -378.680043 -378.679099 -378.715759  23.306 -1391.887753 -1400.645896 -1408.350452 -1296.613062
19780    gdb_19781                O=C1C2NC2C2NC12       3.25634    2.595990    1.742110   3.9737   60.98 -0.2221 -0.0334  0.1887   738.3068  0.109270 -378.671129 -378.665153 -378.664209 -378.701117  23.690 -1382.609405 -1391.302287 -1399.006843 -1287.425075
19781    gdb_19782                O=C1C2NC2C2OC12       3.34451    2.609910    1.765930   4.0078   57.06 -0.2371 -0.0462  0.1909   717.6091  0.096572 -398.553229 -398.547361 -398.546417 -398.583168  22.857 -1320.897032 -1328.769133 -1335.880692 -1232.419518
19782    gdb_19783                O=C1C2OC2C2CN12       3.32050    2.757280    1.849260   3.7356   57.08 -0.2512 -0.0331  0.2181   698.4808  0.096712 -398.567413 -398.561642 -398.560698 -398.597219  22.489 -1329.797620 -1337.730589 -1344.842148 -1241.236647
19783    gdb_19784                O=C1C2OC2C2OC12       3.42359    2.627550    1.787460   3.5541   53.11 -0.2504 -0.0595  0.1909   697.8175  0.083809 -418.433717 -418.427942 -418.426997 -418.463625  22.071 -1258.173115 -1265.215021 -1271.732957 -1176.413713
19784    gdb_19785                O=C1N2CC2C2CN12       3.12532    2.927710    1.866550   4.8078   60.09 -0.2479 -0.0087  0.2392   709.0591  0.109330 -378.688990 -378.683138 -378.682194 -378.718808  23.076 -1393.817343 -1402.588037 -1410.292592 -1298.526337
19785    gdb_19786                 CC1C2CC2C2CC12       2.83039    2.477470    1.732220   0.3628   76.56 -0.2404  0.0792  0.3196   849.9883  0.179418 -311.851812 -311.844858 -311.843913 -311.882413  28.896 -1929.188569 -1942.600947 -1953.862851 -1795.148254
19786    gdb_19787                 CC1C2CC2C2OC12       3.03837    2.513580    1.802540   1.8283   69.59 -0.2537  0.0803  0.3340   799.6055  0.155371 -347.783132 -347.776419 -347.775475 -347.813621  27.178 -1749.758018 -1761.543892 -1771.620432 -1628.762360
19787    gdb_19788                 CC1C2NC2C2CN12       3.00785    2.620710    1.843530   2.2244   70.20 -0.2189  0.0718  0.2907   786.5393  0.156417 -343.935324 -343.928700 -343.927756 -343.965658  27.023 -1684.384758 -1696.225853 -1706.302393 -1562.931646
19788    gdb_19789                 CC1C2NC2C2NC12       2.96858    2.589240    1.807150   2.4679   70.36 -0.2213  0.0664  0.2878   796.6285  0.156424 -343.933695 -343.926988 -343.926043 -343.964174  27.225 -1683.362546 -1695.151558 -1705.227470 -1562.000423
19789    gdb_19790                 CC1C2NC2C2OC12       3.04946    2.603900    1.832390   3.0961   66.43 -0.2384  0.0692  0.3076   775.5230  0.143735 -363.818946 -363.812337 -363.811393 -363.849394  26.400 -1623.627454 -1634.589409 -1644.072952 -1508.983442
19790    gdb_19791                 CC1C2OC2C2CN12       3.08590    2.637690    1.869680   1.0269   66.41 -0.2240  0.0704  0.2944   765.5910  0.143543 -363.820080 -363.813521 -363.812576 -363.850425  26.280 -1624.339049 -1635.332380 -1644.815296 -1509.630404
19791    gdb_19792                 CC1C2OC2C2OC12       3.12364    2.625820    1.858380   3.1060   62.52 -0.2599  0.0570  0.3168   754.5820  0.130986 -383.702823 -383.696309 -383.695365 -383.733236  25.604 -1563.030165 -1573.163180 -1582.053728 -1455.101755
19792    gdb_19793                 OC1C2CC2C2CC12       2.83591    2.637360    1.805930   1.4751   69.43 -0.2429  0.0683  0.3111   792.7258  0.155842 -347.775863 -347.769133 -347.768189 -347.806345  27.639 -1745.196655 -1756.971862 -1767.048401 -1624.196605
19793    gdb_19794                 OC1C2CC2C2NC12       2.98806    2.613000    1.842770   2.5710   65.78 -0.2336  0.0644  0.2981   766.2493  0.144977 -363.822862 -363.816460 -363.815516 -363.853074  26.422 -1626.084779 -1637.176629 -1646.660172 -1511.292676
19794    gdb_19795                 OC1C2CC2C2OC12       3.07755    2.602120    1.855540   2.1177   62.02 -0.2516  0.0650  0.3166   748.7413  0.132084 -383.706396 -383.700007 -383.699063 -383.736669  25.786 -1565.272255 -1575.483709 -1584.374256 -1457.255993
19795    gdb_19796                 OC1C2CC2N2CC12       2.94700    2.669680    1.860470   1.1836   66.05 -0.2262  0.0580  0.2843   763.3422  0.144095 -363.809980 -363.803427 -363.802483 -363.840294  26.684 -1618.001209 -1628.998304 -1638.481847 -1503.273111
19796    gdb_19797                 OC1C2NC2C2NC12       2.99224    2.737370    1.887960   3.2610   62.56 -0.2238  0.0592  0.2830   739.4956  0.133409 -379.860373 -379.854111 -379.853167 -379.890454  25.590 -1501.019098 -1511.309618 -1520.200166 -1392.522165
19797    gdb_19798                 OC1C2NC2C2OC12       3.07118    2.750400    1.912140   3.5908   58.73 -0.2402  0.0589  0.2991   719.5402  0.120648 -399.743741 -399.737562 -399.736618 -399.773811  24.801 -1440.102407 -1449.556458 -1457.854009 -1338.336135
19798    gdb_19799                 OC1C2OC2C2OC12       3.15118    2.757450    1.931150   3.2556   54.92 -0.2545  0.0423  0.2968   701.0756  0.107836 -419.625517 -419.619413 -419.618468 -419.655592  24.045 -1378.186722 -1386.799283 -1394.503211 -1283.161151
19799    gdb_19800                N=C1OC2C3CC3C12       4.35194    2.037900    1.855320   2.8272   64.78 -0.2586  0.0222  0.2808   751.8327  0.120549 -362.614250 -362.608287 -362.607342 -362.644173  24.094 -1495.521492 -1505.111712 -1513.408636 -1393.919000
19800    gdb_19801                N=C1OC2C3CN3C12       4.38623    2.121890    1.894330   2.5513   61.70 -0.2504  0.0014  0.2518   723.0468  0.108752 -378.647967 -378.642119 -378.641175 -378.677796  23.267 -1368.075042 -1376.848245 -1384.552800 -1272.790937
19801    gdb_19802                N=C1OC2C3NC3C12       4.38923    2.100530    1.892780   4.0614   61.65 -0.2427  0.0264  0.2691   726.8905  0.108872 -378.648688 -378.642866 -378.641922 -378.678478  23.360 -1368.527476 -1377.316994 -1385.021550 -1273.218899
19802    gdb_19803                N=C1OC2C3OC3C12       4.45363    2.135160    1.920230   3.6187   57.82 -0.2645  0.0168  0.2813   705.6279  0.096144 -398.531715 -398.525995 -398.525051 -398.561478  22.542 -1307.396804 -1315.361775 -1322.473335 -1218.808848
19803    gdb_19804                O=C1CC2C1C1CN21       4.15786    2.014570    1.809300   1.2118   63.76 -0.2339 -0.0325  0.2014   758.0921  0.119390 -362.600722 -362.594552 -362.593608 -362.630918  24.586 -1487.032550 -1496.492876 -1504.790427 -1385.601368
19804    gdb_19805                O=C1CC2C3CC3C12       3.98733    2.013800    1.777800   2.9468   67.31 -0.2294 -0.0223  0.2071   782.2410  0.131145 -346.565034 -346.558731 -346.557787 -346.595371  25.400 -1613.242180 -1623.508228 -1632.398775 -1505.522103
19805    gdb_19806                O=C1CC2C3CC3N12       3.98938    2.223310    1.862220   3.6525   64.01 -0.2399 -0.0067  0.2332   738.7097  0.120176 -362.620539 -362.614495 -362.613551 -362.650550  24.141 -1499.467896 -1509.007288 -1517.304839 -1397.920625
19806    gdb_19807                O=C1CC2C3CN3C12       4.00734    2.106530    1.821350   3.1510   64.12 -0.2357 -0.0390  0.1967   751.9057  0.119404 -362.599404 -362.593213 -362.592269 -362.629620  24.583 -1486.205493 -1495.652641 -1503.950193 -1384.786861
19807    gdb_19808                O=C1CC2C3NC3C12       4.10153    2.050960    1.818650   4.0909   64.16 -0.2220 -0.0148  0.2071   756.1089  0.119620 -362.605335 -362.599166 -362.598222 -362.635574  24.640 -1489.927249 -1499.388202 -1507.685754 -1388.523050
19808    gdb_19809                O=C1CC2C3OC3C12       4.17331    2.075500    1.838860   3.7769   60.32 -0.2375 -0.0237  0.2138   735.9100  0.106791 -382.489050 -382.482963 -382.482018 -382.519298  23.891 -1429.228304 -1437.852160 -1445.556088 -1334.567316
19809    gdb_19810                O=C1CN2C3CC3C12       4.16766    2.039990    1.812740   2.2424   63.98 -0.2373 -0.0328  0.2045   757.2472  0.119473 -362.599070 -362.592939 -362.591995 -362.629246  24.417 -1485.995905 -1495.480704 -1503.778255 -1384.552173
19810    gdb_19811                O=C1NC2C3CC3C12       4.21406    2.044560    1.831020   3.7760   63.78 -0.2359  0.0257  0.2616   752.2504  0.120725 -362.637346 -362.631275 -362.630331 -362.667360  24.455 -1510.014440 -1519.536889 -1527.834440 -1408.469051
19811    gdb_19812                O=C1NC2C3CN3C12       4.24780    2.133450    1.871220   3.9656   60.68 -0.2444  0.0061  0.2505   723.0815  0.108965 -378.671373 -378.665425 -378.664481 -378.701284  23.598 -1382.762517 -1391.472970 -1399.177525 -1287.529869
19812    gdb_19813                O=C1NC2C3NC3C12       4.25071    2.115480    1.883160   4.8371   60.57 -0.2299  0.0264  0.2564   724.2614  0.109183 -378.674239 -378.668331 -378.667387 -378.704083  23.661 -1384.560958 -1393.296511 -1401.001066 -1289.286266
19813    gdb_19814                O=C1NC2C3OC3C12       4.31467    2.147800    1.907290   4.4204   56.81 -0.2464  0.0174  0.2638   703.7946  0.096422 -398.557464 -398.551654 -398.550709 -398.587283  22.870 -1323.554533 -1331.463029 -1338.573961 -1235.001718
19814    gdb_19815                O=C1OC2C3CC3C12       4.38448    2.048800    1.866800   4.2555   59.57 -0.2584  0.0041  0.2625   732.2021  0.108565 -382.518384 -382.512577 -382.511632 -382.548238  23.064 -1447.635653 -1456.435211 -1464.139139 -1352.727426
19815    gdb_19816                O=C1OC2C3CN3C12       4.42003    2.132620    1.905970   3.3543   56.53 -0.2610 -0.0167  0.2443   703.9213  0.096736 -398.551188 -398.545486 -398.544542 -398.580967  22.256 -1319.616286 -1327.592553 -1334.704113 -1231.038371
19816    gdb_19817                O=C1OC2C3NC3C12       4.41189    2.121840    1.909350   5.5755   56.47 -0.2474  0.0094  0.2568   706.1096  0.096867 -398.553233 -398.547567 -398.546623 -398.582957  22.337 -1320.899542 -1328.898400 -1336.009959 -1232.287114
19817    gdb_19818                O=C1OC2C3OC3C12       4.48763    2.151150    1.934950   5.1366   52.69 -0.2713 -0.0010  0.2703   685.7719  0.084139 -418.435579 -418.430014 -418.429070 -418.465277  21.517 -1259.341537 -1266.515220 -1273.033783 -1177.450357
19818    gdb_19819                 CC1CC2C3CC3C12       3.45524    2.029580    1.739500   0.2526   77.19 -0.2300  0.0804  0.3105   862.0805  0.178718 -311.814801 -311.807798 -311.806854 -311.845483  28.852 -1905.963834 -1919.345463 -1930.607995 -1771.974347
19819    gdb_19820                 CC1CC2C3OC3C12       3.51152    2.188030    1.851800   1.6869   70.06 -0.2497  0.0716  0.3213   799.8091  0.154415 -347.742646 -347.735891 -347.734947 -347.773169  27.271 -1724.352689 -1736.112208 -1746.188747 -1603.378366
19820    gdb_19821                 CC1OC2C3CC3C12       3.68632    2.096080    1.838180   1.7113   70.21 -0.2416  0.0726  0.3142   806.7744  0.154877 -347.743054 -347.736353 -347.735409 -347.773509  27.173 -1724.608713 -1736.402117 -1746.478656 -1603.591719
19821    gdb_19822                 CC1OC2C3CN3C12       3.75564    2.153220    1.864170   0.5521   66.77 -0.2288  0.0563  0.2851   781.4365  0.143019 -363.777646 -363.771003 -363.770059 -363.808119  26.429 -1597.711333 -1608.651952 -1618.135495 -1483.083009
19822    gdb_19823                 CC1OC2C3NC3C12       3.64169    2.201750    1.884260   2.9174   67.15 -0.2282  0.0676  0.2958   778.1537  0.143104 -363.779379 -363.772783 -363.771839 -363.809759  26.469 -1598.798806 -1609.768918 -1619.252462 -1484.112123
19823    gdb_19824                 CC1OC2C3OC3C12       3.67037    2.266120    1.929430   2.6737   63.15 -0.2458  0.0543  0.3000   752.2733  0.130369 -383.664251 -383.657757 -383.656813 -383.694585  25.672 -1538.825888 -1548.971454 -1557.862001 -1430.847904
19824    gdb_19825                 OC1CC2C1C1CN21       4.67253    1.732210    1.609800   2.0267   66.66 -0.2241  0.0650  0.2891   837.7401  0.143251 -363.778874 -363.772260 -363.771316 -363.809265  26.820 -1598.481914 -1609.440731 -1618.924274 -1483.802134
19825    gdb_19826                 OC1CC2C3CC3C12       3.46112    2.173320    1.827910   1.2583   70.16 -0.2299  0.0674  0.2973   798.2806  0.155172 -347.740830 -347.734132 -347.733188 -347.771227  27.562 -1723.213133 -1735.008419 -1745.084959 -1602.159744
19826    gdb_19827                 OC1CC2C3CN3C12       3.51946    2.242450    1.856520   2.9074   66.62 -0.2190  0.0547  0.2736   772.0198  0.143524 -363.776906 -363.770312 -363.769368 -363.807220  26.727 -1597.246976 -1608.218343 -1617.701887 -1482.518878
19827    gdb_19828                 OC1CC2C3NC3C12       3.45516    2.321200    1.923920   3.2119   66.45 -0.2275  0.0643  0.2918   756.6878  0.144467 -363.788480 -363.782277 -363.781333 -363.818429  25.962 -1604.509765 -1615.726488 -1625.210032 -1489.552626
19828    gdb_19829                 OC1CC2C3OC3C12       3.51332    2.351230    1.953200   2.7590   62.49 -0.2461  0.0632  0.3093   736.1343  0.131517 -383.671733 -383.665541 -383.664596 -383.701732  25.429 -1543.520910 -1553.855984 -1562.745904 -1435.332711
19829    gdb_19830                 OC1CN2C3CC3C12       3.57109    2.234220    1.880430   1.4105   66.89 -0.2146  0.0562  0.2707   768.6908  0.143555 -363.777006 -363.770460 -363.769516 -363.807290  26.575 -1597.309727 -1608.311215 -1617.794758 -1482.562804
19830    gdb_19831                C1C2C=CC3CC3C12       3.31439    2.491590    1.740980   0.4267   76.05 -0.2213  0.0253  0.2465   798.9679  0.157115 -310.657003 -310.650763 -310.649819 -310.686955  26.290 -1807.286788 -1819.370102 -1829.446641 -1686.210182
19831    gdb_19832                C1C2C=CC3NC3C12       3.33123    2.594700    1.781890   1.4660   72.68 -0.2262  0.0170  0.2432   770.8936  0.145825 -326.699740 -326.693689 -326.692745 -326.729519  25.356 -1685.500469 -1696.813201 -1706.296745 -1570.692678
19832    gdb_19833                C1C2C=CC3OC3C12       3.36058    2.654830    1.812140   1.8709   68.65 -0.2380  0.0019  0.2399   748.2046  0.133122 -346.584834 -346.578892 -346.577948 -346.614550  24.567 -1625.666859 -1636.159436 -1645.049984 -1517.557098
19833    gdb_19834                N1C2C=CC3NC3C12       3.36885    2.675960    1.819510   2.8259   68.76 -0.2268  0.0012  0.2281   742.5639  0.134713 -342.743509 -342.737648 -342.736704 -342.773141  24.312 -1564.361739 -1574.904518 -1583.795065 -1455.839078
19834    gdb_19835                N1C2C=CC3OC3C12       3.40383    2.730340    1.847100   2.4771   64.85 -0.2396 -0.0144  0.2252   721.2510  0.121979 -362.626861 -362.621102 -362.620157 -362.656440  23.537 -1503.435008 -1513.153240 -1521.450164 -1401.616653
19835    gdb_19836                O1C2C=CC3OC3C12       3.46219    2.738960    1.844900   3.2018   61.32 -0.2598 -0.0206  0.2392   709.3054  0.108624 -382.501618 -382.495870 -382.494925 -382.531265  23.018 -1437.114837 -1445.951418 -1453.655346 -1342.076716
19836    gdb_19837                 C1C2C3NC3CCN12       3.27639    2.454460    1.761820   1.9706   70.37 -0.2190  0.0670  0.2860   792.3049  0.157730 -343.935001 -343.928711 -343.927767 -343.965036  26.084 -1684.182073 -1696.232756 -1706.309295 -1562.541336
19837    gdb_19838                 C1C2C3OC3CCN12       3.28401    2.507960    1.784230   1.1700   66.55 -0.2286  0.0667  0.2953   771.4282  0.144806 -363.819637 -363.813389 -363.812445 -363.849728  25.382 -1624.061063 -1635.249548 -1644.733092 -1509.193030
19838    gdb_19839                 C1C2CCC3CC3C12       3.12632    2.350370    1.692170   0.2818   76.79 -0.2377  0.0792  0.3168   847.0506  0.180925 -311.857118 -311.850577 -311.849633 -311.887277  27.806 -1932.518132 -1946.189671 -1957.452202 -1798.200458
19839    gdb_19840                 C1C2CCC3OC3C12       3.24606    2.464020    1.761140   1.7786   69.87 -0.2532  0.0839  0.3371   795.8310  0.156812 -347.788896 -347.782562 -347.781618 -347.818995  26.137 -1753.374980 -1765.398680 -1775.475220 -1632.134594
19840    gdb_19841                 C1C2COC3CC3C12       3.33690    2.456430    1.793620   1.3970   70.23 -0.2365  0.0824  0.3189   787.7382  0.156595 -347.776240 -347.769960 -347.769015 -347.806202  26.277 -1745.433226 -1757.490812 -1767.566724 -1624.106871
19841    gdb_19842                 C1C2OCC3CN3C12       3.35397    2.542120    1.814030   1.3387   66.63 -0.2184  0.0828  0.3012   762.9066  0.144767 -363.802762 -363.796624 -363.795679 -363.832594  25.515 -1613.471849 -1624.729360 -1634.212276 -1498.441291
19842    gdb_19843                 C1C2OCC3NC3C12       3.33872    2.542970    1.812790   2.6729   67.16 -0.2337  0.0700  0.3037   765.8015  0.145133 -363.817850 -363.811676 -363.810732 -363.847788  25.429 -1622.939704 -1634.174626 -1643.658169 -1507.975663
19843    gdb_19844                 C1C2OCC3OC3C12       3.38103    2.589250    1.836030   2.4461   63.37 -0.2523  0.0826  0.3349   745.0142  0.132300 -383.702262 -383.696150 -383.695206 -383.732217  24.674 -1562.678133 -1573.063407 -1581.953954 -1454.462323
19844    gdb_19845                 C1CC2NC2C2NC12       3.25749    2.440880    1.740280   2.3682   70.46 -0.2261  0.0664  0.2925   798.8534  0.158090 -343.941713 -343.935434 -343.934490 -343.971751  26.096 -1688.393913 -1700.451499 -1710.528038 -1566.755059
19845    gdb_19846                 C1CC2OC2C2NC12       3.30185    2.489990    1.766510   3.0739   66.66 -0.2402  0.0679  0.3081   776.8453  0.145285 -363.826702 -363.820497 -363.819553 -363.856742  25.316 -1628.494414 -1639.709882 -1649.193426 -1513.594379
19846    gdb_19847                 C1CC2OC2C2OC12       3.31155    2.540000    1.786950   3.1960   62.68 -0.2652  0.0632  0.3284   756.4966  0.132490 -383.710023 -383.703893 -383.702949 -383.740070  24.554 -1567.548230 -1577.922209 -1586.812756 -1459.390151
19847    gdb_19848                C1C2C1C1=CCCC21       4.53622    1.939670    1.635230   0.4462   77.83 -0.2198  0.0211  0.2409   837.9562  0.156303 -310.625639 -310.619383 -310.618439 -310.655660  26.035 -1787.605596 -1799.678869 -1809.755409 -1666.572288
19848    gdb_19849                C1C2C1C1=CCOC21       4.66462    2.053470    1.734050   1.5135   70.45 -0.2278  0.0041  0.2319   777.9783  0.132294 -346.541279 -346.535241 -346.534297 -346.571207  24.392 -1598.335704 -1608.768041 -1617.658589 -1490.358975
19849    gdb_19850                C1C2C3CCN=C3N12       4.66325    2.085230    1.745620   3.2961   68.40 -0.2357 -0.0006  0.2351   771.9139  0.133331 -342.721683 -342.715703 -342.714759 -342.751507  24.170 -1550.665728 -1561.133833 -1570.024380 -1442.263548
19850    gdb_19851                C1CC2C3NC3C2=C1       4.60372    1.970600    1.658420   1.4399   74.47 -0.2231  0.0136  0.2366   814.2275  0.144702 -326.660010 -326.653853 -326.652909 -326.689994  25.317 -1660.569537 -1671.815753 -1681.299296 -1545.890384
19851    gdb_19852                C1CC2C3OC3C2=C1       4.64803    1.996230    1.673450   1.4937   70.16 -0.2361  0.0034  0.2395   792.9232  0.132019 -346.543223 -346.537168 -346.536224 -346.573170  24.527 -1599.555582 -1609.977251 -1618.867798 -1491.590776
19852    gdb_19853                C1OC2C3NC3C2=C1       4.72934    2.074610    1.748610   2.2412   67.23 -0.2272 -0.0025  0.2247   758.4230  0.120501 -362.572684 -362.566709 -362.565765 -362.602649  23.717 -1469.438453 -1479.021143 -1487.318694 -1367.862316
19853    gdb_19854                C1OC2C3OC3C2=C1       4.78589    2.099960    1.761320   2.0914   63.00 -0.2394 -0.0123  0.2271   738.3626  0.107778 -382.454993 -382.449116 -382.448172 -382.484918  22.944 -1407.857230 -1416.612863 -1424.317418 -1312.993557
19854    gdb_19855                C1C2C1C1C=CCC21       3.84611    2.222370    1.943300   0.2477   74.87 -0.2354  0.0278  0.2632   771.4986  0.156803 -310.646741 -310.640683 -310.639739 -310.676536  25.505 -1800.847291 -1813.044811 -1823.121350 -1679.672166
19855    gdb_19856                C1C2C1C1N=COC21       4.12102    2.392830    2.103660   1.8026   62.66 -0.2469  0.0198  0.2667   690.2728  0.121979 -362.640089 -362.634532 -362.633588 -362.669534  22.637 -1511.735697 -1521.580686 -1529.878237 -1409.833255
19856    gdb_19857                C1C=CC2C3OC3C12       3.94390    2.323370    2.007240   1.6665   67.84 -0.2372  0.0265  0.2637   726.2720  0.132446 -346.569326 -346.563452 -346.562508 -346.599064  24.018 -1615.935449 -1626.470698 -1635.361245 -1507.839494
19857    gdb_19858                N1C2C1C1N=COC21       4.16468    2.474460    2.165850   3.0017   59.58 -0.2384  0.0262  0.2647   664.1265  0.110295 -378.675325 -378.669908 -378.668964 -378.704636  21.896 -1385.242433 -1394.286092 -1401.990648 -1289.633279
19858    gdb_19859                O1C2C1C1N=COC21       4.21167    2.530720    2.200280   2.6447   55.83 -0.2536  0.0168  0.2704   643.1318  0.097511 -398.558806 -398.553487 -398.552543 -398.588081  21.092 -1324.396650 -1332.613253 -1339.724812 -1235.502470
19859    gdb_19860                 C1C2C1C1CCCC21       3.86211    1.999720    1.724070   0.2471   76.70 -0.2397  0.0818  0.3215   849.5564  0.180860 -311.851344 -311.844954 -311.844010 -311.881520  27.023 -1928.894895 -1942.661187 -1953.923719 -1794.587889
19860    gdb_19861                 C1C2C1C1COCC21       3.69066    2.204090    1.997390   1.6364   69.76 -0.2300  0.0858  0.3158   766.4806  0.156854 -347.772928 -347.766732 -347.765787 -347.802983  25.399 -1743.354916 -1755.465213 -1765.541125 -1622.086920
19861    gdb_19862                 C1C2C1C1OCCC21       3.70489    2.183720    1.928920   1.5767   69.35 -0.2357  0.0811  0.3168   778.3208  0.156750 -347.773873 -347.767489 -347.766545 -347.804432  25.531 -1743.947912 -1755.940237 -1766.016776 -1622.996180
19862    gdb_19863                 C1C2C1C1OCOC21       4.15421    2.236920    1.942540   1.3635   62.63 -0.2551  0.0815  0.3366   733.6000  0.132917 -383.702353 -383.696390 -383.695446 -383.732342  23.759 -1562.735236 -1573.214009 -1582.104556 -1454.540762
19863    gdb_19864                 C1C2C3COCC3N12       3.77846    2.259990    2.038210   1.4958   66.11 -0.2322  0.0797  0.3119   739.3406  0.145368 -363.810573 -363.804556 -363.803612 -363.840440  24.461 -1618.373321 -1629.706761 -1639.190305 -1503.364727
19864    gdb_19865                 C1C2C3OCCC3N12       3.79791    2.236870    1.966150   0.9378   65.76 -0.2356  0.0715  0.3071   750.9720  0.145114 -363.810646 -363.804429 -363.803485 -363.841002  24.667 -1618.419130 -1629.627068 -1639.110611 -1503.717387
19865    gdb_19866                 C1CC2C3NC3C2O1       3.71970    2.272880    2.013260   2.4053   66.25 -0.2197  0.0742  0.2939   745.3287  0.145479 -363.813830 -363.807741 -363.806797 -363.843874  24.672 -1620.417118 -1631.705378 -1641.188921 -1505.519593
19866    gdb_19867                 C1CC2C3OC3C2C1       3.95257    2.094660    1.790870   1.7084   69.68 -0.2490  0.0855  0.3345   798.4064  0.156549 -347.776999 -347.770785 -347.769841 -347.807133  25.532 -1745.909506 -1758.008507 -1768.085046 -1624.691082
19867    gdb_19868                 C1CC2C3OC3C2O1       3.75277    2.324990    2.050690   2.1536   62.38 -0.2333  0.0751  0.3084   722.4744  0.132631 -383.697972 -383.691973 -383.691029 -383.727986  23.922 -1559.986119 -1570.442301 -1579.332849 -1451.807332
19868    gdb_19869                 C1OC2C3NC3C2O1       3.92919    2.358090    2.091190   2.7644   59.22 -0.2247  0.0695  0.2942   696.9715  0.121486 -399.737461 -399.731675 -399.730731 -399.767242  23.019 -1436.161651 -1445.862312 -1454.159864 -1334.214028
19869    gdb_19870                 C1OC2C3OC3C2O1       3.96743    2.415400    2.130630   2.2126   55.37 -0.2377  0.0616  0.2993   674.3841  0.108652 -419.620482 -419.614786 -419.613842 -419.650236  22.240 -1375.027214 -1383.895798 -1391.600354 -1279.800213
19870    gdb_19871                 C1OCC2C3NC3C12       4.09509    2.098690    1.827380   3.1384   66.16 -0.2212  0.0730  0.2942   770.8525  0.145545 -363.808321 -363.802237 -363.801292 -363.838401  24.618 -1616.960171 -1628.251568 -1637.734484 -1502.085236
19871    gdb_19872                 C1OCC2C3OC3C12       4.14591    2.136120    1.850650   2.5497   62.32 -0.2401  0.0723  0.3124   748.9241  0.132728 -383.692673 -383.686673 -383.685729 -383.722736  23.847 -1556.660949 -1567.116504 -1576.007051 -1448.512910
19872    gdb_19873                 CC1C2C3NC3CN12       3.33834    2.164530    1.963140   2.1227   70.72 -0.2112  0.0699  0.2812   793.4377  0.156181 -343.928302 -343.921506 -343.920562 -343.958917  27.205 -1679.978390 -1691.711553 -1701.788093 -1558.701608
19873    gdb_19874                 CC1C2C3OC3CN12       3.35873    2.226660    2.013010   0.7568   66.82 -0.2187  0.0649  0.2836   767.6799  0.143390 -363.814103 -363.807401 -363.806457 -363.844686  26.425 -1620.588428 -1631.492025 -1640.975568 -1506.029130
19874    gdb_19875                 CC1C2CC3CC3C12       3.17502    2.051470    1.848670   0.2294   76.92 -0.2353  0.0764  0.3117   854.0542  0.179828 -311.844442 -311.837485 -311.836541 -311.875096  28.707 -1924.563828 -1937.974323 -1949.236854 -1790.556771
19875    gdb_19876                 CC1C2CC3OC3C12       3.25104    2.179730    1.945870   1.8108   70.09 -0.2511  0.0791  0.3302   798.3547  0.155389 -347.778239 -347.771417 -347.770473 -347.808943  27.195 -1746.687617 -1758.405092 -1768.481632 -1625.826873
19876    gdb_19877                 CC1C2OC3CC3C12       3.37192    2.122140    1.944920   1.3235   70.02 -0.2326  0.0813  0.3139   800.6150  0.155243 -347.762644 -347.755883 -347.754938 -347.793192  27.349 -1736.901614 -1748.657367 -1758.733279 -1615.942979
19877    gdb_19878                 CN1C2CC3NC3C12       3.32245    2.204980    1.968780   2.3692   70.78 -0.2018  0.0703  0.2722   788.3565  0.155881 -343.922776 -343.915900 -343.914955 -343.953555  27.276 -1676.510775 -1688.193738 -1698.269650 -1555.336905
19878    gdb_19879                 CN1C2CC3OC3C12       3.35187    2.265380    2.020710   1.7736   66.82 -0.2151  0.0652  0.2803   762.4541  0.143098 -363.808618 -363.801836 -363.800891 -363.839391  26.487 -1617.146541 -1627.999937 -1637.482853 -1502.706470
19879    gdb_19880                 OC1C2CC3CC3C12       3.25090    2.163470    1.941150   1.4996   69.83 -0.2336  0.0708  0.3044   793.4858  0.156044 -347.772823 -347.766115 -347.765171 -347.803255  27.467 -1743.289028 -1755.078040 -1765.154579 -1622.257602
19880    gdb_19881                 OC1C2CC3CN3C12       3.33335    2.224430    1.992190   2.6674   66.52 -0.2210  0.0639  0.2849   764.5905  0.144257 -363.807296 -363.800725 -363.799781 -363.837617  26.566 -1616.316974 -1627.302774 -1636.786318 -1501.593269
19881    gdb_19882                 OC1C2CC3NC3C12       3.26697    2.311160    2.032150   3.5316   66.24 -0.2193  0.0608  0.2801   752.6425  0.145200 -363.825146 -363.819014 -363.818070 -363.855075  25.647 -1627.518010 -1638.779287 -1648.262830 -1512.548321
19882    gdb_19883                 OC1C2CC3OC3C12       3.31237    2.333300    2.060440   3.1233   62.37 -0.2333  0.0692  0.3025   733.6457  0.132383 -383.708250 -383.702132 -383.701188 -383.738190  25.186 -1566.435656 -1576.817165 -1585.707713 -1458.210434
19883    gdb_19884                 OC1C2CN3CC3C12       3.39100    2.178680    1.974160   2.3217   66.51 -0.2144  0.0646  0.2789   767.6154  0.144445 -363.810107 -363.803580 -363.802636 -363.840390  26.452 -1618.080902 -1629.094313 -1638.577856 -1503.333351
19884    gdb_19885                 OC1C2OC3CC3C12       3.45857    2.235940    2.082050   1.6088   62.45 -0.2347  0.0768  0.3115   735.9369  0.131846 -383.688955 -383.682644 -383.681700 -383.719043  25.769 -1554.327870 -1564.588270 -1573.478818 -1446.195519
19885    gdb_19886                C#CC1C2C3CC3C12       4.00488    1.901650    1.578790   0.9897   73.97 -0.2137  0.0418  0.2554   837.6115  0.130192 -309.351509 -309.344766 -309.343822 -309.382030  27.455 -1615.929174 -1625.919745 -1634.810292 -1508.580582
19886    gdb_19887                C#CC1C2C3CC3N12       4.11524    1.966760    1.623870   1.4459   70.85 -0.2213  0.0228  0.2441   805.8539  0.118311 -325.387942 -325.381311 -325.380367 -325.418391  26.597 -1490.187038 -1499.358709 -1507.656261 -1389.170639
19887    gdb_19888                C#CC1C2C3CN3C12       4.19869    1.900620    1.592930   1.3032   70.77 -0.2274  0.0319  0.2594   815.4709  0.118525 -325.390038 -325.383432 -325.382488 -325.420486  26.481 -1491.502297 -1500.689656 -1508.987208 -1390.485270
19888    gdb_19889                C#CC1C2C3NC3C12       4.13446    1.955270    1.630420   2.5608   70.90 -0.2049  0.0458  0.2507   806.6510  0.118446 -325.388522 -325.381908 -325.380964 -325.418931  26.686 -1490.550993 -1499.733332 -1508.030884 -1389.509494
19889    gdb_19890                C#CC1C2C3OC3C12       4.16008    2.030530    1.684330   2.5047   66.70 -0.2286  0.0345  0.2631   775.7699  0.105821 -345.274853 -345.268354 -345.267410 -345.305208  25.837 -1431.493611 -1439.859561 -1447.564117 -1337.155791
19890    gdb_19891                N#CC1C2C3CC3C12       3.99636    1.951720    1.611980   4.4051   68.28 -0.2344  0.0213  0.2557   806.0454  0.119988 -325.460385 -325.454012 -325.453068 -325.490735  25.302 -1535.645672 -1544.979241 -1553.276793 -1434.567150
19891    gdb_19892                N#CC1C2C3CC3N12       4.10276    2.021400    1.658920   3.5827   65.21 -0.2450  0.0005  0.2456   774.7811  0.108008 -341.494449 -341.488174 -341.487230 -341.524731  24.510 -1408.416968 -1416.922852 -1424.627408 -1313.673149
19892    gdb_19893                N#CC1C2C3CN3C12       4.18947    1.947870    1.625030   3.5383   65.21 -0.2475  0.0109  0.2584   784.6817  0.108284 -341.497656 -341.491415 -341.490471 -341.527938  24.353 -1410.429389 -1418.956609 -1426.661164 -1315.685570
19893    gdb_19894                N#CC1C2C3NC3C12       4.15142    2.018110    1.676910   5.7997   65.27 -0.2284  0.0269  0.2553   771.3925  0.108338 -341.499395 -341.493186 -341.492242 -341.529583  24.471 -1411.520627 -1420.067927 -1427.772483 -1316.717822
19894    gdb_19895                N#CC1C2C3OC3C12       4.17849    2.088000    1.727040   5.9239   61.20 -0.2584  0.0146  0.2731   743.5055  0.095677 -361.383936 -361.377830 -361.376885 -361.414078  23.647 -1351.340004 -1359.063385 -1366.174317 -1263.245898
19895    gdb_19896                O=CC1C2C3CC3C12       4.08175    1.766330    1.544270   3.1043   68.40 -0.2203 -0.0248  0.1954   849.8370  0.129924 -346.526651 -346.519829 -346.518885 -346.558267  26.283 -1589.156502 -1599.096872 -1607.987420 -1482.239009
19896    gdb_19897                O=CC1C2C3CC3N12       3.90535    2.043070    1.698920   2.9709   64.98 -0.2319 -0.0328  0.1991   782.1881  0.117946 -362.561680 -362.554908 -362.553964 -362.593026  25.485 -1462.533344 -1471.615909 -1479.913461 -1361.823797
19897    gdb_19898                O=CC1C2C3CN3C12       3.95063    1.963470    1.664800   1.8369   65.01 -0.2300 -0.0328  0.1972   792.9125  0.118180 -362.564188 -362.557379 -362.556434 -362.595950  25.390 -1464.107136 -1473.166484 -1481.463408 -1363.658633
19898    gdb_19899                O=CC1C2C3NC3C12       4.06192    1.996700    1.715620   4.4672   65.26 -0.2186  0.0103  0.2289   777.6193  0.118870 -362.573095 -362.566709 -362.565765 -362.603616  25.130 -1469.696359 -1479.021143 -1487.318694 -1368.469117
19899    gdb_19900                O=CC1C2C3OC3C12       4.12040    2.029300    1.745130   4.3634   60.92 -0.2324 -0.0038  0.2286   756.0478  0.106108 -382.456980 -382.450627 -382.449683 -382.487619  24.421 -1409.104090 -1417.561029 -1425.265584 -1314.688458
19900    gdb_19901                O=CN1C2C3CC3C12       6.09559    1.437260    1.410760   3.6984   67.08 -0.2309  0.0040  0.2349   896.4234  0.118677 -362.590111 -362.583573 -362.582629 -362.620883  25.246 -1480.374052 -1489.603455 -1497.901006 -1379.304315
19901    gdb_19902                O=CN1C2C3NC3C12       4.16025    2.109200    1.817640   5.1562   61.98 -0.2346  0.0288  0.2635   737.1242  0.107382 -378.629322 -378.623123 -378.622179 -378.659549  24.174 -1356.375136 -1364.928084 -1372.632639 -1261.340781
19902    gdb_19903                O=CN1C2C3OC3C12       6.33317    1.461390    1.428490   4.2970   59.70 -0.2452  0.0027  0.2478   854.8716  0.094210 -398.504519 -398.498188 -398.497244 -398.535212  23.754 -1290.331069 -1297.912633 -1305.024192 -1202.326697
19903    gdb_19904                 CCC1C2C3CC3C12       4.37113    1.444120    1.305200   0.2243   78.05 -0.2032  0.0799  0.2831  1034.9747  0.177795 -311.788593 -311.781025 -311.780081 -311.820617  30.020 -1889.518078 -1902.545165 -1913.807696 -1756.370708
19904    gdb_19905                 CCC1C2C3CC3N12       4.46625    1.497050    1.345340   1.5145   74.64 -0.2132  0.0651  0.2783   997.0095  0.166031 -327.826999 -327.819570 -327.818626 -327.858805  29.170 -1765.014017 -1777.239147 -1787.908683 -1638.107224
19905    gdb_19906                 CCC1C2C3CN3C12       4.57155    1.448750    1.319840   1.6700   74.77 -0.2176  0.0666  0.2842  1008.9989  0.166198 -327.827648 -327.820241 -327.819297 -327.859418  29.025 -1765.421270 -1777.660206 -1788.329741 -1638.491887
19906    gdb_19907                 CCC1C2C3NC3C12       4.43069    1.499900    1.351560   1.7418   74.69 -0.2037  0.0729  0.2766   994.6278  0.165826 -327.830471 -327.822966 -327.822022 -327.862887  29.339 -1767.192728 -1779.370168 -1790.039704 -1640.668716
19907    gdb_19908                 CCC1C2C3OC3C12       4.46779    1.539210    1.385500   1.7462   70.56 -0.2280  0.0572  0.2852   962.6930  0.153140 -347.717121 -347.709709 -347.708765 -347.749725  28.536 -1708.335522 -1719.682767 -1729.759306 -1588.667045
19908    gdb_19909                 CCN1C2C3CC3C12       4.56686    1.504250    1.370050   0.8499   75.62 -0.2089  0.0689  0.2778   987.8404  0.165336 -327.825551 -327.818058 -327.817114 -327.857300  29.488 -1764.105384 -1776.290354 -1786.959889 -1637.162823
19909    gdb_19910                 CCN1C2C3NC3C12       4.60891    1.566610    1.420140   2.2272   72.17 -0.2011  0.0626  0.2637   947.8077  0.153499 -343.866516 -343.859144 -343.858200 -343.898295  28.750 -1641.207119 -1652.578837 -1662.655377 -1520.660757
19910    gdb_19911                 CCN1C2C3OC3C12       4.63943    1.607250    1.454720   1.5436   68.08 -0.2165  0.0467  0.2632   917.2156  0.140860 -363.752087 -363.744829 -363.743884 -363.783841  27.903 -1581.672830 -1592.227531 -1601.710447 -1467.848345
19911    gdb_19912                 COC1C2C3CC3C12       4.03555    1.756550    1.559980   1.2076   71.10 -0.2048  0.0755  0.2803   890.9233  0.153612 -347.709616 -347.702303 -347.701359 -347.741153  28.375 -1703.626067 -1715.035435 -1725.111975 -1583.288038
19912    gdb_19913                 COC1C2C3CN3C12       4.21228    1.754550    1.564950   1.5006   67.85 -0.2226  0.0605  0.2831   871.0993  0.142033 -363.747524 -363.740350 -363.739406 -363.779005  27.381 -1578.809506 -1589.416919 -1598.900462 -1464.813711
19913    gdb_19914                 COC1C2C3NC3C12       3.90826    1.903910    1.659690   2.2867   67.71 -0.1989  0.0665  0.2654   840.0447  0.141731 -363.743112 -363.735851 -363.734907 -363.774835  27.652 -1576.040937 -1586.593756 -1596.077299 -1462.196999
19914    gdb_19915                 COC1C2C3OC3C12       4.04535    1.896620    1.671690   2.4261   63.83 -0.2210  0.0528  0.2738   823.4615  0.129006 -383.629473 -383.622314 -383.621370 -383.661194  26.864 -1517.002380 -1526.730652 -1535.621200 -1409.894751
19915    gdb_19916                 OCC1C2C3CC3C12       4.47895    1.460440    1.318010   1.1681   70.76 -0.2076  0.0765  0.2841   974.4440  0.154174 -347.709334 -347.702014 -347.701070 -347.740962  28.791 -1703.449109 -1714.854085 -1724.930625 -1583.168184
19916    gdb_19917                 OCC1C2C3CC3N12       4.55024    1.506940    1.356430   1.3959   67.13 -0.2203  0.0598  0.2801   939.1785  0.142623 -363.747979 -363.740848 -363.739904 -363.779462  27.850 -1579.095023 -1589.729418 -1599.212962 -1465.100483
19917    gdb_19918                 OCC1C2C3CN3C12       4.69136    1.464260    1.330500   1.8418   67.52 -0.2209  0.0633  0.2842   949.7797  0.142529 -363.748050 -363.740870 -363.739926 -363.779542  27.810 -1579.139576 -1589.743223 -1599.226767 -1465.150684
19918    gdb_19919                 OCC1C2C3NC3C12       4.49333    1.515320    1.366320   3.0756   67.19 -0.2107  0.0683  0.2790   934.8544  0.142580 -363.753252 -363.746072 -363.745127 -363.785015  28.010 -1582.403878 -1593.007525 -1602.490441 -1468.585041
19919    gdb_19920                 OCC1C2C3OC3C12       4.52887    1.553140    1.400920   2.8199   63.15 -0.2316  0.0521  0.2837   904.3773  0.129869 -383.639283 -383.632166 -383.631222 -383.671355  27.224 -1523.158243 -1532.912871 -1541.803418 -1416.270870
19920    gdb_19921                C1C2C=C3CCC3C12       4.28006    2.062780    1.694300   0.4399   77.42 -0.2169  0.0200  0.2369   817.3115  0.156571 -310.636531 -310.630356 -310.629411 -310.666422  25.947 -1794.440424 -1806.564526 -1816.640438 -1673.325540
19921    gdb_19922                C1C2C=C3COC3C12       4.38074    2.161010    1.775260   1.4272   69.88 -0.2316  0.0000  0.2316   763.1323  0.132757 -346.549123 -346.543173 -346.542229 -346.578913  24.264 -1603.257885 -1613.745443 -1622.635990 -1495.194560
19922    gdb_19923                C1C2N=C3OCC3C12       4.54607    2.185250    1.790010   3.5288   64.53 -0.2378  0.0083  0.2462   740.8592  0.121347 -362.615971 -362.610242 -362.609298 -362.645563  23.320 -1496.601435 -1506.338492 -1514.636044 -1394.791237
19923    gdb_19924                C1CC2=CC3NC3C12       4.33617    2.119520    1.731380   1.0975   73.97 -0.2235  0.0138  0.2373   789.7101  0.145215 -326.676214 -326.670180 -326.669236 -326.706025  25.082 -1670.737692 -1682.061092 -1691.544636 -1555.949981
19924    gdb_19925                C1CC2=CC3OC3C12       4.38479    2.151270    1.751310   1.5937   69.85 -0.2361  0.0003  0.2364   768.2991  0.132498 -346.560437 -346.554502 -346.553558 -346.590209  24.300 -1610.357521 -1620.854492 -1629.745039 -1502.282901
19925    gdb_19926                C1OC2C3NC3C=C12       4.48114    2.178690    1.777800   2.2988   66.49 -0.2358 -0.0054  0.2304   745.7434  0.121247 -362.584115 -362.578293 -362.577349 -362.613834  23.444 -1476.611508 -1486.290207 -1494.587759 -1374.881004
19926    gdb_19927                C1OC2C3OC3C=C12       4.54025    2.205660    1.791840   2.4246   62.44 -0.2504 -0.0193  0.2310   726.3652  0.108476 -382.466710 -382.460975 -382.460030 -382.496414  22.679 -1415.209753 -1424.054492 -1431.758420 -1320.207400
19927    gdb_19928                 C1C2C3COC3CN12       3.76155    2.322060    1.948520   1.6186   66.10 -0.2279  0.0766  0.3044   745.4048  0.145352 -363.818855 -363.812885 -363.811941 -363.848690  24.361 -1623.570351 -1634.933284 -1644.416827 -1508.541676
19928    gdb_19929                 C1C2C3OCC3CN12       3.78250    2.293980    1.875790   1.3654   65.90 -0.2301  0.0609  0.2910   757.0972  0.145142 -363.816218 -363.810090 -363.809146 -363.846525  24.448 -1621.915610 -1633.179396 -1642.662940 -1507.183119
19929    gdb_19930                 C1C2CC3CCC3C12       3.46765    2.202090    1.802610   0.2630   76.52 -0.2568  0.0774  0.3342   828.8158  0.180610 -311.857965 -311.851496 -311.850552 -311.888219  27.185 -1933.049632 -1946.766351 -1958.028883 -1798.791572
19930    gdb_19931                 C1C2CC3COC3C12       3.60542    2.292640    1.842980   1.8547   69.34 -0.2426  0.0723  0.3149   781.9837  0.156814 -347.781980 -347.775715 -347.774771 -347.812323  25.407 -1749.035128 -1761.102126 -1771.178665 -1627.947854
19931    gdb_19932                 C1C2CC3OCC3C12       3.60043    2.314220    1.906870   1.7408   69.62 -0.2438  0.0787  0.3225   771.3600  0.156994 -347.783833 -347.777709 -347.776765 -347.813788  25.318 -1750.197902 -1762.353379 -1772.429918 -1628.867154
19932    gdb_19933                 C1C2CC3OCC3N12       3.67167    2.418040    1.964920   0.7396   66.23 -0.2293  0.0814  0.3106   739.5698  0.145216 -363.819852 -363.813895 -363.812951 -363.849639  24.432 -1624.195977 -1635.567068 -1645.050612 -1509.137182
19933    gdb_19934                 C1C2OC3CCC3C12       3.63845    2.281110    1.877920   1.3869   69.42 -0.2278  0.0754  0.3032   779.0647  0.156286 -347.778600 -347.772348 -347.771404 -347.808770  25.811 -1746.914147 -1758.989303 -1769.065843 -1625.718314
19934    gdb_19935                 C1C2OC3COC3C12       3.80725    2.376430    1.927180   1.1726   62.61 -0.2399  0.0651  0.3050   731.9231  0.132375 -383.701336 -383.695307 -383.694363 -383.731492  24.058 -1562.097059 -1572.534416 -1581.424964 -1454.007379
19935    gdb_19936                 C1CC2C3OC3CC12       3.57567    2.327150    1.903450   1.7590   69.70 -0.2534  0.0848  0.3382   773.5111  0.156552 -347.788802 -347.782576 -347.781632 -347.818925  25.507 -1753.315994 -1765.407465 -1775.484005 -1632.090668
19936    gdb_19937                 C1CN2CC3OC3C12       3.73791    2.395710    1.955730   0.9464   66.70 -0.2092  0.0882  0.2974   743.1392  0.145003 -363.826075 -363.820032 -363.819087 -363.856019  24.462 -1628.100966 -1639.418091 -1648.901007 -1513.140690
19937    gdb_19938                 C1OC2C3NC3CC12       3.66994    2.346270    1.901830   2.7279   66.20 -0.2290  0.0678  0.2967   753.5500  0.145598 -363.822652 -363.816647 -363.815703 -363.852567  24.500 -1625.953003 -1637.293973 -1646.777516 -1510.974529
19938    gdb_19939                 C1OC2C3OC3CC12       3.72492    2.395010    1.938250   3.0193   62.41 -0.2402  0.0635  0.3036   730.6801  0.132808 -383.707001 -383.701084 -383.700140 -383.736889  23.706 -1565.651898 -1576.159536 -1585.050083 -1457.394045
19939    gdb_19940                 C1OC2CC3NC3C12       3.68811    2.336230    1.896960   3.0956   66.50 -0.2338  0.0678  0.3016   754.8225  0.145494 -363.824827 -363.818793 -363.817849 -363.854829  24.533 -1627.317835 -1638.640607 -1648.124151 -1512.393954
19940    gdb_19941                 C1OC2CC3OC3C12       3.73473    2.388400    1.933930   2.8013   62.70 -0.2413  0.0810  0.3222   731.5837  0.132669 -383.709749 -383.703795 -383.702851 -383.739724  23.771 -1567.376292 -1577.860713 -1586.751260 -1459.173033
19941    gdb_19942                  N=C1OCC1C1CC1       4.01011    1.488130    1.154300   2.4967   69.60 -0.2604  0.0275  0.2878  1030.0817  0.143025 -363.845548 -363.838069 -363.837125 -363.877967  27.673 -1640.320449 -1650.736471 -1660.220014 -1526.913257
19942    gdb_19943                  N=C1OCC1C1CN1       3.55017    1.844100    1.451330   2.8089   64.94 -0.2427  0.0155  0.2582   876.2560  0.132279 -379.886891 -379.879732 -379.878787 -379.918710  26.410 -1517.659382 -1527.387026 -1536.276946 -1410.253059
19943    gdb_19944                  N=C1OCC1C1CO1       4.16382    1.490720    1.162120   0.8089   62.36 -0.2690  0.0179  0.2869   985.8028  0.119042 -399.766918 -399.759686 -399.758742 -399.799268  25.926 -1454.646183 -1463.439467 -1471.737018 -1354.310632
19944    gdb_19945                  N=C1OCC1N1CC1       3.59923    1.861280    1.457930   1.2184   65.65 -0.2380  0.0165  0.2545   875.3910  0.131460 -379.878640 -379.871434 -379.870489 -379.910500  26.603 -1512.481805 -1522.179957 -1531.069877 -1405.101210
19945    gdb_19946                  O=C1CCC1C1CC1       3.81804    1.476890    1.134610   2.6016   72.83 -0.2332 -0.0164  0.2168  1062.9731  0.153417 -347.799712 -347.791884 -347.790940 -347.832631  29.054 -1760.162117 -1771.248319 -1781.324859 -1640.691306
19946    gdb_19947                  O=C1CCC1C1CN1       3.87766    1.481340    1.139350   2.4940   69.30 -0.2364 -0.0252  0.2112  1036.9375  0.142281 -363.838921 -363.831252 -363.830308 -363.871768  28.045 -1636.161947 -1646.458742 -1655.942285 -1523.023329
19947    gdb_19948                  O=C1CCC1C1CO1       3.93447    1.483640    1.141130   1.4630   65.52 -0.2450 -0.0268  0.2182  1018.5429  0.129404 -383.721160 -383.713566 -383.712621 -383.754056  27.319 -1574.536798 -1583.992103 -1592.882023 -1468.166492
19948    gdb_19949                  O=C1CCC1N1CC1       3.61210    1.787560    1.397690   1.5530   68.91 -0.2161 -0.0255  0.1906   917.3361  0.141848 -363.832485 -363.824944 -363.824000 -363.864695  28.009 -1632.123299 -1642.500415 -1651.983958 -1518.584958
19949    gdb_19950                  C1CC1N2CCC2=O       3.74897    1.706820    1.275500   3.4207   70.23 -0.2372  0.0356  0.2728   965.2720  0.142940 -363.869335 -363.861756 -363.860812 -363.902076  27.683 -1655.247005 -1665.600276 -1675.083820 -1542.041872
19950    gdb_19951                  O=C1CNC1C1CC1       3.87720    1.503010    1.149000   2.4827   69.62 -0.2407 -0.0234  0.2173  1035.8099  0.142108 -363.837603 -363.829956 -363.829011 -363.870204  28.282 -1635.334890 -1645.645490 -1655.128406 -1522.041905
19951    gdb_19952                  O=C1CNC1C1CN1       3.93693    1.510010    1.155300   2.7888   66.13 -0.2416 -0.0320  0.2096  1009.0330  0.130902 -379.876213 -379.868724 -379.867780 -379.908719  27.298 -1510.958841 -1520.479407 -1529.369955 -1403.983617
19952    gdb_19953                  O=C1CNC1C1CO1       3.75643    1.709390    1.406040   3.6987   61.67 -0.2486 -0.0278  0.2208   890.9069  0.118317 -399.758387 -399.751074 -399.750130 -399.790703  26.346 -1449.292904 -1458.035359 -1466.332911 -1348.936017
19953    gdb_19954                  O=C1COC1C1CC1       3.90862    1.522520    1.167120   1.0919   66.15 -0.2519 -0.0314  0.2206  1010.6947  0.129519 -383.718136 -383.710606 -383.709662 -383.750737  27.317 -1572.639210 -1582.134677 -1591.025224 -1466.083790
19954    gdb_19955                  O=C1COC1C1CN1       4.04209    1.608630    1.362150   2.1161   61.53 -0.2487 -0.0393  0.2094   909.2892  0.118634 -399.757983 -399.750742 -399.749798 -399.790098  26.094 -1449.039390 -1457.827026 -1466.124578 -1348.556374
19955    gdb_19956                  O=C1COC1C1CO1       3.87828    1.740520    1.464020   2.0792   58.00 -0.2600 -0.0348  0.2252   855.6527  0.105793 -419.639074 -419.631978 -419.631034 -419.670991  25.321 -1386.693861 -1394.683933 -1402.388489 -1292.824162
19956    gdb_19957                  O=C1NCC1C1CC1       3.90092    1.505060    1.155790   3.4814   69.42 -0.2399  0.0371  0.2770  1027.5605  0.142920 -363.869726 -363.861991 -363.861047 -363.902510  28.239 -1655.492361 -1665.747741 -1675.231284 -1542.314211
19957    gdb_19958                  O=C1NCC1C1CN1       3.97527    1.506440    1.160500   3.0755   65.96 -0.2410  0.0282  0.2692  1002.0357  0.131805 -379.909102 -379.901545 -379.900601 -379.941748  27.218 -1531.596984 -1541.074880 -1549.965428 -1424.709611
19958    gdb_19959                  O=C1NCC1C1CO1       4.04543    1.503950    1.161770   2.3538   62.21 -0.2525  0.0268  0.2793   984.4988  0.119001 -399.791402 -399.783943 -399.782999 -399.824036  26.462 -1470.010114 -1478.660953 -1486.958504 -1369.852775
19959    gdb_19960                  O=C1NCC1N1CC1       3.51670    1.894960    1.463600   2.5780   65.31 -0.2216  0.0259  0.2475   871.8315  0.131404 -379.902545 -379.895093 -379.894149 -379.934731  27.145 -1527.482408 -1537.026192 -1545.916740 -1420.306381
19960    gdb_19961                  O=C1OCC1C1CC1       4.06433    1.484030    1.155980   4.0391   64.70 -0.2652  0.0100  0.2752  1012.5895  0.131075 -383.750419 -383.743106 -383.742161 -383.782767  26.622 -1592.897084 -1602.528719 -1611.418639 -1486.182903
19961    gdb_19962                  O=C1OCC1C1CN1       4.14539    1.485250    1.160340   3.1140   61.30 -0.2576  0.0008  0.2584   987.2670  0.119915 -399.788892 -399.781748 -399.780804 -399.821109  25.619 -1468.435066 -1477.283570 -1485.581122 -1368.016056
19962    gdb_19963                  O=C1OCC1C1CO1       4.22185    1.483790    1.161650   2.1954   57.59 -0.2763 -0.0008  0.2756   969.4687  0.107083 -419.671015 -419.663957 -419.663013 -419.703260  24.874 -1406.737126 -1414.751043 -1422.455599 -1313.073250
19963    gdb_19964                  O=C1OCC1N1CC1       3.65263    1.866220    1.466380   2.6441   60.76 -0.2406 -0.0012  0.2394   856.9111  0.119424 -399.782391 -399.775315 -399.774371 -399.814251  25.600 -1464.355630 -1473.246805 -1481.544356 -1363.712599
19964    gdb_19965                   CC1CCC1C1CC1       3.61372    1.412040    1.154180   0.0637   82.14 -0.2601  0.0847  0.3447  1131.8606  0.201008 -313.050303 -313.041881 -313.040937 -313.083252  32.422 -2053.400838 -2067.669138 -2080.117661 -1907.462953
19965    gdb_19966                   CC1CCC1C1CO1       3.53409    1.629570    1.342630   1.6631   74.32 -0.2630  0.0828  0.3458   995.1431  0.177129 -348.973644 -348.965515 -348.964571 -349.006267  30.584 -1868.963393 -1881.637820 -1892.900351 -1735.935878
19966    gdb_19967                   CC1CCC1N1CC1       3.67128    1.525390    1.230260   1.0284   79.24 -0.2290  0.0796  0.3086  1064.7643  0.189004 -329.086617 -329.078323 -329.077379 -329.119463  31.468 -1927.584029 -1941.043469 -1952.898997 -1787.958884
19967    gdb_19968                   CC1COC1C1CC1       3.60878    1.505940    1.186520   1.7316   75.22 -0.2389  0.0838  0.3227  1073.3296  0.177096 -348.974566 -348.966257 -348.965312 -349.008000  30.719 -1869.541956 -1882.103431 -1893.365335 -1737.023351
19968    gdb_19969                   CC1COC1C1CN1       3.43958    1.735840    1.416050   2.0377   70.53 -0.2407  0.0733  0.3140   950.5804  0.166501 -365.016298 -365.008323 -365.007379 -365.048946  29.435 -1747.124991 -1759.006873 -1769.676409 -1620.490537
19969    gdb_19970                   CC1COC1C1CO1       3.28634    1.876240    1.489310   1.6675   67.21 -0.2455  0.0732  0.3187   907.4457  0.153631 -384.896969 -384.889183 -384.888239 -384.929211  28.703 -1684.515908 -1695.627837 -1705.704376 -1564.364249
19970    gdb_19971                   CC1OCC1C1CC1       3.59960    1.492260    1.165650   1.7964   74.77 -0.2394  0.0876  0.3270  1076.4107  0.177132 -348.974273 -348.965967 -348.965023 -349.007798  30.712 -1869.358096 -1881.921454 -1893.183985 -1736.896594
19971    gdb_19972                   CC1OCC1C1CO1       3.56894    1.680780    1.384950   2.8376   67.18 -0.2429  0.0804  0.3233   944.7379  0.153313 -384.896457 -384.888525 -384.887581 -384.929294  28.848 -1684.194623 -1695.214936 -1705.291476 -1564.416333
19972    gdb_19973                   CC1OCC1N1CC1       3.68629    1.605230    1.241080   2.5617   72.01 -0.2390  0.0793  0.3183  1012.8135  0.165091 -365.009498 -365.001352 -365.000408 -365.042748  29.762 -1742.857929 -1754.632508 -1765.302044 -1616.601236
19973    gdb_19974                   OC1CCC1C1CC1       3.83317    1.419830    1.181550   1.3189   75.53 -0.2504  0.0745  0.3249  1081.0432  0.177286 -348.975476 -348.967248 -348.966304 -349.008342  31.274 -1870.112989 -1882.725293 -1893.987824 -1737.237959
19974    gdb_19975                   OC1CCC1C1CO1       3.24049    1.840450    1.483140   2.1828   66.70 -0.2529  0.0773  0.3303   905.6326  0.154071 -384.901208 -384.893505 -384.892561 -384.933560  29.050 -1687.175918 -1698.339931 -1708.416470 -1567.093286
19975    gdb_19976                   OC1CCC1N1CC1       3.38910    1.751800    1.302430   2.0305   71.76 -0.2360  0.0791  0.3151   977.1379  0.166152 -365.015193 -365.007426 -365.006482 -365.047460  29.771 -1746.431593 -1758.443998 -1769.113533 -1619.558058
19976    gdb_19977                   OC1COC1C1CC1       3.70716    1.551490    1.213930   2.2538   68.60 -0.2438  0.0627  0.3065  1018.7172  0.153339 -384.897739 -384.889605 -384.888660 -384.931103  29.599 -1684.999089 -1695.892646 -1705.968558 -1565.551496
19977    gdb_19978                   OC1COC1C1CN1       3.47920    1.825370    1.482690   1.2842   63.28 -0.2528  0.0645  0.3173   884.4283  0.143320 -400.941990 -400.934504 -400.933559 -400.974002  27.894 -1564.162819 -1574.573821 -1584.056737 -1450.244208
19978    gdb_19979                   OC1COC1C1CO1       3.32600    1.994110    1.560400   1.4123   59.93 -0.2559  0.0625  0.3184   841.1191  0.130594 -420.824975 -420.817702 -420.816758 -420.856822  26.950 -1503.005792 -1512.661900 -1521.552448 -1395.721206
19979    gdb_19980                  C#CC1CC1C1CC1       3.52551    1.409870    1.132690   0.7936   78.92 -0.2373  0.0506  0.2879  1089.2474  0.152915 -310.607964 -310.599853 -310.598909 -310.640755  30.890 -1776.514375 -1787.423618 -1797.500158 -1657.219266
19980    gdb_19981                  C#CC1CC1C1CO1       3.53600    1.676340    1.315660   2.2205   70.85 -0.2404  0.0504  0.2908   945.7081  0.129164 -346.529548 -346.521789 -346.520844 -346.561881  28.901 -1590.974396 -1600.326790 -1609.216710 -1484.506826
19981    gdb_19982                  C#CC1CC1N1CC1       2.93093    1.949140    1.395500   0.4224   75.13 -0.2133  0.0424  0.2557   922.9417  0.141272 -326.636224 -326.628403 -326.627459 -326.668292  29.863 -1645.643608 -1655.845649 -1665.329192 -1532.272184
19982    gdb_19983                  C#CC1CN1C1CC1       3.63568    1.512630    1.201350   0.8356   75.98 -0.2309  0.0344  0.2653  1025.7219  0.140883 -326.641267 -326.633359 -326.632415 -326.673702  29.965 -1648.808135 -1658.955583 -1668.439127 -1535.667008
19983    gdb_19984                  C#CC1NC1C1CC1       3.70307    1.384280    1.124610   1.6113   75.49 -0.2412  0.0377  0.2790  1078.9397  0.141574 -326.646944 -326.638996 -326.638052 -326.679656  29.944 -1652.370504 -1662.492852 -1671.976395 -1539.403196
19984    gdb_19985                  C#CC1NC1C1CN1       3.62748    1.672030    1.318830   2.8666   70.89 -0.2334  0.0299  0.2632   940.3201  0.130875 -342.688594 -342.680954 -342.680009 -342.720764  28.578 -1529.902083 -1539.328523 -1548.218443 -1422.972039
19985    gdb_19986                  C#CC1NC1C1CO1       3.83432    1.391430    1.127470   2.4175   67.89 -0.2493  0.0290  0.2783  1034.7703  0.117630 -362.568175 -362.560497 -362.559553 -362.600682  28.171 -1466.609015 -1475.123057 -1483.420608 -1366.628006
19986    gdb_19987                  C#CC1OC1C1CC1       3.89533    1.360280    1.132860   1.8427   71.75 -0.2545  0.0214  0.2759  1063.4421  0.128844 -346.530137 -346.522308 -346.521363 -346.562694  29.135 -1591.343999 -1600.652467 -1609.542387 -1485.016991
19987    gdb_19988                  C#CC1OC1C1CN1       3.67221    1.717050    1.346030   1.6038   67.11 -0.2436  0.0123  0.2559   912.3116  0.117987 -362.569817 -362.562254 -362.561309 -362.601950  27.842 -1467.639385 -1476.225590 -1484.522514 -1367.423687
19988    gdb_19989                  C#CC1OC1C1CO1       3.99067    1.383440    1.138290   3.0211   64.15 -0.2653  0.0118  0.2772  1016.1816  0.104780 -382.449584 -382.441994 -382.441050 -382.482069  27.400 -1404.463033 -1412.143744 -1419.848299 -1311.205783
19989    gdb_19990                  N#CC1CC1C1CC1       3.56461    1.428890    1.146870   4.1390   73.56 -0.2698  0.0315  0.3013  1057.4505  0.142807 -326.716597 -326.708884 -326.707939 -326.749172  28.664 -1696.078388 -1706.348201 -1715.831117 -1583.025112
19990    gdb_19991                  N#CC1CC1C1CN1       3.69403    1.406340    1.142650   4.5971   70.21 -0.2500  0.0247  0.2747  1039.0217  0.131634 -342.755463 -342.747910 -342.746966 -342.787916  27.668 -1571.862982 -1581.344015 -1590.234563 -1465.110523
19991    gdb_19992                  N#CC1CC1C1CO1       3.59688    1.692450    1.333960   5.5222   65.63 -0.2823  0.0305  0.3128   916.8836  0.118999 -362.637192 -362.629822 -362.628878 -362.669337  26.714 -1509.917803 -1518.625118 -1526.922670 -1409.709636
19992    gdb_19993                  N#CC1CC1N1CC1       3.63715    1.537790    1.214120   5.0694   70.93 -0.2522  0.0351  0.2873   997.0116  0.130765 -342.749426 -342.741879 -342.740934 -342.781802  27.690 -1568.074710 -1577.559509 -1586.449429 -1461.273933
19993    gdb_19994                  N#CC1CN1C1CC1       3.67523    1.531810    1.216970   3.0662   70.68 -0.2579  0.0129  0.2708   995.3465  0.130635 -342.747864 -342.740324 -342.739380 -342.780132  27.835 -1567.094541 -1576.583732 -1585.474280 -1460.225993
19994    gdb_19995                  N#CC1NC1C1CC1       3.74954    1.397690    1.135930   4.7096   70.23 -0.2697  0.0167  0.2864  1049.0618  0.131290 -342.753830 -342.746245 -342.745301 -342.786361  27.847 -1570.838260 -1580.299213 -1589.189760 -1464.134747
19995    gdb_19996                  N#CC1NC1C1CN1       3.69992    1.666300    1.324050   5.8870   65.81 -0.2482  0.0079  0.2562   918.5263  0.120455 -358.793764 -358.786459 -358.785515 -358.825810  26.562 -1447.293033 -1456.040508 -1464.338060 -1346.662552
19996    gdb_19997                  N#CC1NC1C1CO1       3.89403    1.400240    1.137230   4.0446   62.77 -0.2744  0.0069  0.2813  1006.5027  0.107287 -378.673872 -378.666547 -378.665603 -378.706219  26.107 -1384.330662 -1392.177035 -1399.881590 -1290.626626
19997    gdb_19998                  N#CC1OC1C1CC1       3.92714    1.377310    1.145230   3.8158   66.58 -0.2855 -0.0019  0.2836  1032.8862  0.118511 -362.634841 -362.627359 -362.626415 -362.667257  27.085 -1508.442530 -1517.079564 -1525.377115 -1408.404417
19998    gdb_19999                  N#CC1OC1C1CN1       3.73419    1.717610    1.353940   4.4324   62.13 -0.2585 -0.0118  0.2467   889.7358  0.107548 -378.672604 -378.665381 -378.664436 -378.704563  25.853 -1383.534981 -1391.445359 -1399.149287 -1289.587471
19999    gdb_20000                  N#CC1OC1C1CO1       3.56949    1.847480    1.405540   5.0492   58.79 -0.2869 -0.0063  0.2805   854.1986  0.094596 -398.550938 -398.543797 -398.542853 -398.582871  25.129 -1319.459409 -1326.532691 -1333.644250 -1232.233148
20000    gdb_20001                  O=CC1CC1C1CC1       3.80814    1.251910    1.030710   3.3121   74.28 -0.2423 -0.0144  0.2279  1151.3541  0.153143 -347.787455 -347.779442 -347.778498 -347.820533  29.618 -1752.470740 -1763.440852 -1773.517392 -1633.099703
20001    gdb_20002                  O=CC1CC1C1CO1       4.10368    1.380170    1.180480   4.3790   66.30 -0.2418 -0.0152  0.2267  1015.6196  0.129494 -383.711040 -383.703387 -383.702443 -383.743520  27.672 -1568.186407 -1577.604689 -1586.495237 -1461.555057
20002    gdb_20003                  O=CC1CC1N1CC1       3.98970    1.321050    1.092330   3.9547   71.28 -0.2363 -0.0115  0.2248  1087.0794  0.141290 -363.822798 -363.814975 -363.814031 -363.855586  28.593 -1626.044619 -1636.244778 -1645.728321 -1512.868978
20003    gdb_20004                  O=CC1CN1C1CC1       4.00368    1.325660    1.088160   2.8147   71.76 -0.2399 -0.0286  0.2112  1087.8598  0.141037 -363.819263 -363.811435 -363.810491 -363.852049  28.771 -1623.826375 -1634.023396 -1643.506939 -1510.649479
20004    gdb_20005                  O=CC1NC1C1CC1       3.93582    1.249020    1.035510   3.2174   70.56 -0.2456 -0.0245  0.2211  1133.0990  0.141640 -363.827535 -363.819624 -363.818680 -363.860684  28.829 -1629.017129 -1639.162067 -1648.645611 -1516.068019
20005    gdb_20006                  O=CC1NC1C1CN1       4.31441    1.342110    1.169890   4.1889   66.17 -0.2460 -0.0305  0.2155  1023.1138  0.131031 -379.869154 -379.861545 -379.860601 -379.901601  27.510 -1506.529255 -1515.974520 -1524.865068 -1399.517007
20006    gdb_20007                  O=CC1NC1C1CO1       3.88319    1.498970    1.237460   4.6625   62.69 -0.2434 -0.0234  0.2201   965.8992  0.118028 -399.748423 -399.740887 -399.739942 -399.781003  26.830 -1443.040404 -1451.642925 -1459.939849 -1342.849180
20007    gdb_20008                  O=CC1OC1C1CC1       3.81416    1.423550    1.228460   3.0888   67.01 -0.2584 -0.0420  0.2164  1011.7440  0.128900 -383.707530 -383.699777 -383.698833 -383.740209  27.887 -1565.983850 -1575.339382 -1584.229929 -1459.477375
20008    gdb_20009                  O=CC1OC1C1CN1       4.43776    1.360220    1.187500   3.0136   62.57 -0.2585 -0.0456  0.2129   998.4349  0.118099 -399.748266 -399.740734 -399.739790 -399.780650  26.812 -1442.941885 -1451.546916 -1459.844468 -1342.627669
20009    gdb_20010                  O=CC1OC1C1CO1       3.94690    1.529510    1.262220   3.7863   59.06 -0.2547 -0.0375  0.2171   938.7386  0.105118 -419.628932 -419.621472 -419.620528 -419.661509  26.091 -1380.329665 -1388.091324 -1395.795879 -1286.874122
20010    gdb_20011                  O=CN1CC1C1CC1       4.40125    1.263710    1.103710   3.7021   70.73 -0.2489  0.0053  0.2542  1090.5774  0.141927 -363.840105 -363.832270 -363.831326 -363.872932  28.391 -1636.904917 -1647.097546 -1656.581089 -1523.753749
20011    gdb_20012                  O=CN1CC1C1CN1       4.56777    1.248140    1.102040   3.3681   67.57 -0.2515 -0.0011  0.2505  1070.3378  0.130704 -379.878697 -379.871023 -379.870079 -379.911414  27.395 -1512.517573 -1521.922051 -1530.812598 -1405.674753
20012    gdb_20013                  O=CN1CC1C1CO1       4.64438    1.247560    1.102720   2.4504   63.70 -0.2589 -0.0037  0.2552  1051.7466  0.117885 -399.759997 -399.752416 -399.751472 -399.792679  26.657 -1450.303193 -1458.877476 -1467.175028 -1350.175975
20013    gdb_20014                   CCC1CC1C1CC1       4.40404    1.063590    0.943460   0.0877   83.38 -0.2431  0.0894  0.3325  1331.3002  0.200140 -313.047810 -313.038873 -313.037929 -313.081829  33.495 -2051.836458 -2065.781591 -2078.230114 -1906.570007
20014    gdb_20015                   CCC1CC1C1CO1       4.06716    1.265430    1.124290   1.6167   75.35 -0.2614  0.0878  0.3491  1145.9081  0.176613 -348.972257 -348.963734 -348.962790 -349.005570  31.477 -1868.093038 -1880.520226 -1891.782758 -1735.498504
20015    gdb_20016                   CCC1CC1N1CC1       4.45996    1.139630    1.011880   1.0737   80.60 -0.2311  0.0882  0.3193  1250.0440  0.188306 -329.083490 -329.074779 -329.073835 -329.117124  32.429 -1925.621808 -1938.819577 -1950.675105 -1786.491140
20016    gdb_20017                   CCC1CN1C1CC1       4.28759    1.214150    1.091250   1.2152   79.23 -0.2085  0.0912  0.2997  1187.8828  0.188270 -329.079133 -329.070408 -329.069464 -329.112867  32.617 -1922.887751 -1936.076736 -1947.932263 -1783.819834
20017    gdb_20018                   CCC1NC1C1CN1       4.21245    1.261420    1.139900   2.7351   75.28 -0.2324  0.0692  0.3016  1137.0125  0.178469 -345.135123 -345.126728 -345.125783 -345.168279  31.171 -1809.417809 -1821.924691 -1833.186595 -1676.364566
20018    gdb_20019                   CCC1NC1C1CO1       4.95535    1.051930    0.948930   2.5359   72.57 -0.2465  0.0727  0.3192  1267.2490  0.164984 -365.013822 -365.005293 -365.004349 -365.047654  30.847 -1745.571278 -1757.105521 -1767.775057 -1619.679795
20019    gdb_20020                   CCC1OC1C1CC1       4.99757    1.046690    0.966150   1.7902   76.48 -0.2526  0.0889  0.3415  1290.4519  0.176214 -348.976177 -348.967500 -348.966555 -349.010063  31.829 -1870.552873 -1882.883425 -1894.145329 -1738.317902
20020    gdb_20021                   CCC1OC1C1CN1       4.20656    1.306410    1.176260   1.7341   71.52 -0.2441  0.0864  0.3305  1098.8501  0.165689 -365.017413 -365.009113 -365.008169 -365.050484  30.433 -1747.824663 -1759.502606 -1770.172141 -1621.455646
20021    gdb_20022                   CCC1OC1C1CO1       3.98308    1.364080    1.197450   1.8103   68.50 -0.2628  0.0762  0.3390  1070.4361  0.152499 -384.896849 -384.888545 -384.887601 -384.930146  29.846 -1684.440606 -1695.227486 -1705.304026 -1564.950970
20022    gdb_20023                   CCN1CC1C1CC1       4.53500    1.133430    0.991310   1.2339   80.37 -0.2177  0.0879  0.3057  1259.7360  0.188373 -329.083083 -329.074347 -329.073402 -329.116835  32.510 -1925.366412 -1938.548493 -1950.403394 -1786.309790
20023    gdb_20024                   CCN1CC1C1CN1       4.72601    1.116280    0.985890   0.6192   76.93 -0.2214  0.0772  0.2986  1242.1221  0.177294 -345.122626 -345.114072 -345.113128 -345.156185  31.475 -1801.575829 -1813.982937 -1825.245468 -1668.775472
20024    gdb_20025                   CCN1CC1C1CO1       4.34090    1.294890    1.159980   1.5002   72.30 -0.2246  0.0887  0.3134  1102.2589  0.164753 -365.005245 -364.996891 -364.995947 -365.038351  30.555 -1740.189134 -1751.833191 -1762.502726 -1613.842079
20025    gdb_20026                   COC1CC1C1CC1       3.28421    1.444820    1.118730   1.0380   76.18 -0.2297  0.0854  0.3151  1123.1869  0.176302 -348.961589 -348.953004 -348.952059 -348.995028  31.774 -1861.398772 -1873.787055 -1885.048959 -1728.883304
20026    gdb_20027                   COC1CC1C1CO1       4.67902    1.150730    1.029670   2.3467   69.50 -0.2520  0.0837  0.3357  1176.3210  0.152389 -384.884345 -384.875980 -384.875036 -384.917809  30.007 -1676.594234 -1687.342836 -1697.419375 -1557.209392
20027    gdb_20028                   COC1CC1N1CC1       3.44651    1.592700    1.301180   1.8517   72.49 -0.2121  0.0807  0.2928  1011.8842  0.164643 -364.989816 -364.981460 -364.980516 -365.022804  30.741 -1730.507297 -1742.150099 -1752.819635 -1604.086196
20028    gdb_20029                   OCC1CC1C1CC1       4.50124    1.070480    0.947800   1.3605   76.26 -0.2483  0.0787  0.3271  1267.3407  0.176709 -348.967189 -348.958462 -348.957518 -349.001078  32.212 -1864.912822 -1877.211999 -1888.474530 -1732.679733
20029    gdb_20030                   OCC1CC1C1CO1       4.15936    1.264890    1.127130   2.8142   67.89 -0.2542  0.0841  0.3382  1089.8869  0.153410 -384.893440 -384.885213 -384.884269 -384.926481  30.114 -1682.301428 -1693.136626 -1703.213166 -1562.651150
20030    gdb_20031                   OCC1CC1N1CC1       4.58752    1.142200    1.015240   1.6221   73.38 -0.2323  0.0825  0.3148  1190.1418  0.164917 -365.002969 -364.994467 -364.993522 -365.036492  31.145 -1738.760923 -1750.312109 -1760.981017 -1612.675540
20031    gdb_20032                   OCC1CN1C1CC1       3.52131    1.433500    1.256550   2.2390   73.09 -0.2200  0.0656  0.2856  1048.9718  0.164922 -365.003316 -364.994883 -364.993938 -365.036422  31.248 -1738.978669 -1750.573152 -1761.242060 -1612.631614
20032    gdb_20033                   OCC1NC1C1CC1       4.83084    1.066100    0.973780   2.2572   72.44 -0.2434  0.0699  0.3133  1235.3373  0.166081 -365.013556 -365.005195 -365.004251 -365.047276  30.894 -1745.404361 -1757.044025 -1767.713561 -1619.442597
20033    gdb_20034                   OCC1NC1C1CN1       4.26474    1.277560    1.157460   3.2043   67.73 -0.2388  0.0615  0.3003  1073.1155  0.155397 -381.056178 -381.048131 -381.047187 -381.089098  29.654 -1623.545878 -1634.493400 -1644.569940 -1503.459481
20034    gdb_20035                   OCC1NC1C1CO1       4.02489    1.342890    1.183920   3.4942   64.61 -0.2476  0.0660  0.3136  1040.5908  0.142319 -400.934966 -400.926924 -400.925980 -400.968056  29.072 -1559.755196 -1569.817302 -1579.300846 -1446.513039
20035    gdb_20036                   OCC1OC1C1CC1       5.14624    1.048920    0.973430   2.2043   68.94 -0.2610  0.0789  0.3399  1226.3802  0.153070 -384.896690 -384.888347 -384.887403 -384.930456  30.311 -1684.340833 -1695.103239 -1705.179779 -1565.145498
20036    gdb_20037                   OCC1OC1C1CN1       4.37171    1.293330    1.170030   2.0307   64.15 -0.2504  0.0637  0.3141  1050.9724  0.142378 -400.937147 -400.929130 -400.928186 -400.970111  29.042 -1561.123793 -1571.201587 -1580.685131 -1447.802570
20037    gdb_20038                   OCC1OC1C1CO1       4.09725    1.362590    1.198670   2.6655   61.05 -0.2627  0.0671  0.3298  1017.4907  0.129323 -420.817266 -420.809280 -420.808336 -420.850343  28.421 -1498.168325 -1507.377019 -1516.267567 -1391.655575
20038    gdb_20039                C1CC=C(C1)C2CC2       5.02367    1.293280    1.148180   0.3169   82.74 -0.2128  0.0343  0.2471  1110.7870  0.179049 -311.876020 -311.868400 -311.867456 -311.908195  29.429 -1944.379307 -1957.373763 -1968.636295 -1811.326691
20039    gdb_20040                  C1CC1C2=CCOC2       5.33807    1.307360    1.161830   1.9344   75.79 -0.2188  0.0233  0.2421  1061.5592  0.154746 -347.792436 -347.784885 -347.783940 -347.825035  27.883 -1755.596362 -1766.856384 -1776.932296 -1635.924748
20040    gdb_20041                  C1CC1C2=NCCO2       5.46617    1.392560    1.234370   0.9552   70.23 -0.2324  0.0275  0.2599  1011.5120  0.144035 -363.871627 -363.864228 -363.863283 -363.904548  26.613 -1656.685256 -1667.151478 -1676.634395 -1543.593074
20041    gdb_20042                C1COC(=N1)N2CC2       5.47585    1.535710    1.287370   1.5647   67.16 -0.2281  0.0415  0.2696   949.3762  0.132490 -379.908376 -379.901200 -379.900256 -379.940649  25.546 -1531.141413 -1540.858390 -1549.748937 -1424.019979
20042    gdb_20043                  C1NC1C1=CCCC1       5.15926    1.302600    1.152660   1.3768   79.17 -0.2178  0.0272  0.2451  1086.4413  0.167800 -327.916279 -327.908780 -327.907836 -327.948414  28.485 -1821.038021 -1833.219225 -1843.888761 -1694.337678
20043    gdb_20044                  C1NC1C1=CCOC1       5.48108    1.319760    1.168440   3.0946   72.17 -0.2204  0.0165  0.2369  1036.0339  0.143476 -363.832340 -363.824920 -363.823975 -363.864801  26.942 -1632.032310 -1642.485355 -1651.968271 -1518.651474
20044    gdb_20045                  C1NC1C1=NCCO1       5.57034    1.400710    1.228050   1.8280   66.50 -0.2394  0.0166  0.2560   993.5492  0.132696 -379.905593 -379.898331 -379.897387 -379.938333  25.730 -1529.395055 -1539.058066 -1547.948614 -1422.566668
20045    gdb_20046                  C1OC1C1=CCCC1       5.23699    1.314810    1.159020   1.7560   75.32 -0.2313  0.0136  0.2448  1061.7011  0.155030 -347.798501 -347.791114 -347.790170 -347.830547  27.686 -1759.402204 -1770.765137 -1780.841677 -1639.383578
20046    gdb_20047                  C1OC1C1=CCOC1       5.57894    1.329710    1.173020   2.3527   68.41 -0.2315  0.0025  0.2340  1012.7344  0.130688 -383.713652 -383.706327 -383.705383 -383.746106  26.142 -1569.825460 -1579.449566 -1588.340113 -1463.177796
20047    gdb_20048                  C1OC1C1=NCCN1       5.45720    1.429770    1.251450   2.2695   66.38 -0.2128  0.0195  0.2323   972.9780  0.132277 -379.907274 -379.900056 -379.899112 -379.939190  26.319 -1530.449898 -1540.140519 -1549.031067 -1423.104443
20048    gdb_20049                  C1OC1C1=NCCO1       5.71811    1.398950    1.231180   2.3848   62.69 -0.2452  0.0013  0.2465   973.6780  0.119896 -399.785495 -399.778332 -399.777388 -399.818400  24.935 -1466.303418 -1475.140000 -1483.437551 -1366.316134
20049    gdb_20050                  C1CC1C1CC=CC1       4.55312    1.405210    1.209450   0.0690   79.52 -0.2338  0.0322  0.2661  1056.4285  0.178719 -311.869216 -311.861661 -311.860716 -311.901487  29.256 -1940.109736 -1953.144980 -1964.406884 -1807.117361
20050    gdb_20051                  C1CC1C1CN=CO1       5.40443    1.395180    1.192280   2.0063   68.35 -0.2445  0.0268  0.2714  1007.2061  0.143980 -363.863483 -363.856309 -363.855365 -363.895749  26.470 -1651.574823 -1662.182235 -1671.665778 -1538.071622
20051    gdb_20052                  C1CN1C1CC=CC1       5.24178    1.398810    1.167240   0.9880   76.87 -0.2310  0.0296  0.2606  1045.3418  0.166892 -327.904732 -327.897354 -327.896410 -327.936788  28.297 -1813.792174 -1826.049307 -1836.718843 -1687.042259
20052    gdb_20053                  C1NC1C1CN=CO1       4.44204    1.626300    1.507920   2.6969   63.45 -0.2457  0.0258  0.2715   871.2858  0.133172 -379.901394 -379.894541 -379.893597 -379.933059  25.304 -1526.760145 -1536.679807 -1545.570355 -1419.257186
20053    gdb_20054                  C1OC1C1CC=CC1       4.76904    1.416200    1.221220   1.7426   72.39 -0.2396  0.0255  0.2651  1010.4677  0.154866 -347.792254 -347.784948 -347.784004 -347.824424  27.476 -1755.482155 -1766.895917 -1776.972456 -1635.541340
20054    gdb_20055                  C1OC1C1CN=CO1       4.52377    1.700250    1.554580   2.7983   60.48 -0.2509  0.0216  0.2724   839.1831  0.120238 -399.783308 -399.776525 -399.775581 -399.815007  24.493 -1464.931056 -1474.006091 -1482.303642 -1364.186996
20055    gdb_20056                  C1CC1C1CCC=C1       5.14605    1.294320    1.098890   0.1177   80.79 -0.2343  0.0294  0.2636  1121.0347  0.178897 -311.869710 -311.862151 -311.861206 -311.901862  29.284 -1940.419725 -1953.452460 -1964.714364 -1807.352677
20056    gdb_20057                  C1CC1C1COC=N1       5.42153    1.371110    1.171260   1.5046   68.63 -0.2466  0.0236  0.2702  1018.2288  0.144056 -363.860788 -363.853603 -363.852659 -363.893038  26.457 -1649.883686 -1660.484195 -1669.967739 -1536.370445
20057    gdb_20058                  C1CC1C1OCC=C1       4.44616    1.584390    1.436470   1.4735   72.71 -0.2331  0.0185  0.2517   934.0100  0.154718 -347.790410 -347.783105 -347.782161 -347.822393  27.667 -1754.325029 -1765.739417 -1775.815957 -1634.266869
20058    gdb_20059                  C1CN1C1CCC=C1       5.24192    1.388090    1.162990   1.0414   77.83 -0.2280  0.0259  0.2540  1055.9390  0.166992 -327.904195 -327.896821 -327.895876 -327.936145  28.287 -1813.455202 -1825.714845 -1836.383753 -1686.638770
20059    gdb_20060                  C1NC1C1COC=N1       4.45204    1.615100    1.492690   1.1921   63.67 -0.2462  0.0232  0.2694   875.6831  0.133212 -379.900475 -379.893581 -379.892636 -379.932279  25.308 -1526.183464 -1536.077399 -1544.967319 -1418.767729
20060    gdb_20061                  C1NC1C1OCC=C1       5.39987    1.390850    1.181970   1.6289   70.58 -0.2311  0.0169  0.2480  1016.5691  0.143484 -363.830824 -363.823586 -363.822642 -363.862945  26.818 -1631.081006 -1641.648258 -1651.131801 -1517.486817
20061    gdb_20062                  C1OC1C1CCC=C1       4.67893    1.460630    1.301320   1.6971   72.77 -0.2399  0.0243  0.2642   985.7615  0.154910 -347.790329 -347.782972 -347.782028 -347.822813  27.475 -1754.274201 -1765.655959 -1775.732498 -1634.530423
20062    gdb_20063                  C1OC1C1COC=N1       4.51349    1.677470    1.533220   1.7658   60.75 -0.2515  0.0171  0.2686   845.7380  0.120404 -399.782477 -399.775666 -399.774722 -399.814322  24.456 -1464.409596 -1473.467061 -1481.764612 -1363.757152
20063    gdb_20064                  C1OC1C1OCC=C1       5.49942    1.396800    1.189590   1.3540   66.76 -0.2379  0.0103  0.2482   993.8278  0.130647 -383.712013 -383.704868 -383.703924 -383.744124  26.041 -1568.796973 -1578.534030 -1587.424578 -1461.934073
20064    gdb_20065                 C1CCC(C1)C2CC2       4.71873    1.234290    1.058070   0.0700   81.66 -0.2649  0.0852  0.3501  1189.1434  0.202528 -313.076785 -313.068592 -313.067648 -313.110759  30.944 -2070.018532 -2084.430531 -2096.879054 -1924.723843
20065    gdb_20066                   C1CC1C1CCCO1       5.02396    1.302180    1.111260   1.4667   75.36 -0.2364  0.0894  0.3257  1116.4759  0.178665 -349.000224 -348.992405 -348.991461 -349.033201  29.301 -1885.642582 -1898.511537 -1909.774068 -1752.837205
20066    gdb_20067                   C1CC1C1CCOC1       5.05457    1.244040    1.069890   1.7164   74.66 -0.2378  0.0861  0.3239  1136.9242  0.178662 -348.995879 -348.987919 -348.986975 -349.029377  29.282 -1882.916056 -1895.696531 -1906.959063 -1750.437611
20067    gdb_20068                   C1CC1C1COCO1       5.33566    1.314180    1.129490   1.4136   67.86 -0.2492  0.0902  0.3394  1063.5870  0.155034 -384.922225 -384.914708 -384.913763 -384.954858  27.525 -1700.364275 -1711.645004 -1721.720916 -1580.457973
20068    gdb_20069                   C1CC1C2OCCO2       4.65936    1.515750    1.363250   1.0634   67.71 -0.2493  0.0895  0.3388   962.1631  0.154947 -384.925278 -384.917736 -384.916792 -384.958228  27.475 -1702.280060 -1713.545101 -1723.621641 -1582.572678
20069    gdb_20070                 C1CCC(C1)N2CC2       4.81679    1.321290    1.117840   0.9938   78.76 -0.2298  0.0804  0.3102  1121.4369  0.190649 -329.112250 -329.104211 -329.103267 -329.147232  29.948 -1943.668967 -1957.288422 -1969.143950 -1805.384181
20070    gdb_20071                   C1CN1C1CCOC1       4.61131    1.446970    1.249540   2.2624   71.56 -0.2378  0.0825  0.3203  1011.8155  0.166986 -365.030801 -365.023206 -365.022262 -365.063848  28.107 -1756.225754 -1768.346090 -1779.015625 -1629.841676
20071    gdb_20072                   C1NC1C1CCCO1       4.22103    1.566310    1.422720   1.8113   70.87 -0.2365  0.0764  0.3129   954.2598  0.168029 -365.040261 -365.032807 -365.031863 -365.072642  28.030 -1762.161989 -1774.370804 -1785.040339 -1635.359990
20072    gdb_20073                   C1NC1C1COCO1       4.45108    1.582740    1.453370   2.5848   63.42 -0.2458  0.0709  0.3167   903.9672  0.144277 -400.961812 -400.954616 -400.953672 -400.993965  26.289 -1576.601302 -1587.194282 -1596.677825 -1462.771170
20073    gdb_20074                   C1NC1C1OCCO1       5.45025    1.367450    1.165020   1.3144   64.89 -0.2488  0.0803  0.3291  1028.7120  0.143560 -400.964362 -400.956902 -400.955957 -400.997236  26.695 -1578.201450 -1588.628767 -1598.111683 -1464.823752
20074    gdb_20075                   C1OC1C1CCCC1       4.96228    1.240010    1.065760   1.8075   74.65 -0.2607  0.0825  0.3432  1141.3896  0.178706 -348.999669 -348.991782 -348.990838 -349.033102  29.170 -1885.294315 -1898.120599 -1909.383130 -1752.775082
20075    gdb_20076                   C1OC1C1CCCO1       4.20554    1.612850    1.465830   1.3969   67.04 -0.2429  0.0858  0.3288   920.8077  0.155298 -384.922679 -384.915350 -384.914406 -384.954901  27.211 -1700.649164 -1712.047865 -1722.124404 -1580.484955
20076    gdb_20077                   C1OC1C1CCOC1       4.50320    1.434070    1.289230   1.9094   66.69 -0.2472  0.0830  0.3303   985.2450  0.155411 -384.916373 -384.908900 -384.907956 -384.949451  27.200 -1696.692092 -1708.000432 -1718.076971 -1577.065031
20077    gdb_20078                   C1OC1C1COCO1       4.47498    1.619700    1.484810   1.7429   59.70 -0.2559  0.0843  0.3402   875.0960  0.131491 -420.843638 -420.836554 -420.835610 -420.875730  25.475 -1514.716992 -1524.491700 -1533.382247 -1407.586146
20078    gdb_20079                   C1OC1C1OCCO1       4.83529    1.518460    1.364240   2.8043   60.11 -0.2505  0.0881  0.3387   920.8527  0.130887 -420.843526 -420.836263 -420.835319 -420.876348  25.770 -1514.646711 -1524.309095 -1533.199642 -1407.973946
20079    gdb_20080                 CC1C(C)C1C1CC1       3.07365    1.431220    1.182840   0.1222   82.82 -0.2387  0.0858  0.3244  1143.9859  0.199676 -313.047375 -313.038178 -313.037233 -313.081439  34.235 -2051.563492 -2065.345472 -2077.793368 -1906.325279
20080    gdb_20081                 CC1C(C)C1C1CO1       3.16634    1.440280    1.194070   1.9166   75.69 -0.2525  0.0807  0.3332  1098.5752  0.175872 -348.970284 -348.961390 -348.960446 -349.004059  32.440 -1866.854963 -1879.049345 -1890.311877 -1734.550338
20081    gdb_20082                 CC1C(C)C1N1CC1       3.09716    1.576150    1.284350   0.9936   79.99 -0.2292  0.0849  0.3141  1065.6312  0.188007 -329.083865 -329.074960 -329.074015 -329.117223  33.072 -1925.857124 -1938.933157 -1950.788057 -1786.553264
20082    gdb_20083                 CC1C(C)N1C1CC1       3.12072    1.554140    1.257880   1.3076   79.86 -0.2145  0.0829  0.2974  1078.2336  0.187499 -329.084311 -329.075258 -329.074314 -329.118152  33.514 -1926.136993 -1939.120154 -1950.975682 -1787.136219
20083    gdb_20084                 CC1C(C2CC2)N1C       3.27903    1.458920    1.220170   1.3775   79.60 -0.2087  0.0813  0.2900  1100.2755  0.187802 -329.080534 -329.071477 -329.070533 -329.114382  33.368 -1923.766891 -1936.747543 -1948.603070 -1784.770510
20084    gdb_20085                 CC1C(C2CN2)N1C       3.31555    1.467500    1.224270   0.5532   76.20 -0.2139  0.0789  0.2927  1075.5529  0.176693 -345.120281 -345.111392 -345.110448 -345.153984  32.350 -1800.104320 -1812.301213 -1823.563744 -1667.394324
20085    gdb_20086                 CC1C(C2CO2)N1C       3.36101    1.466400    1.225780   1.6432   72.45 -0.2193  0.0774  0.2966  1058.1974  0.163863 -365.001510 -364.992722 -364.991778 -365.035176  31.628 -1737.845387 -1749.217106 -1759.886641 -1611.849738
20086    gdb_20087                 CC1C(O)C1C1CC1       3.23748    1.459880    1.225610   1.3851   75.61 -0.2372  0.0728  0.3100  1080.4274  0.176273 -348.971401 -348.962595 -348.961651 -349.004966  32.811 -1867.555890 -1879.805493 -1891.068025 -1735.119488
20087    gdb_20088                 CC1C(O)C1C1CO1       3.14532    1.749850    1.575770   2.7070   67.43 -0.2306  0.0751  0.3057   909.6109  0.153222 -384.897035 -384.888911 -384.887966 -384.929665  30.221 -1684.557323 -1695.457154 -1705.533066 -1564.649138
20088    gdb_20089                 CC1C(O)C1N1CC1       3.23567    1.620000    1.339070   2.7171   72.48 -0.2258  0.0785  0.3042   998.9818  0.164650 -365.008405 -364.999918 -364.998973 -365.041593  31.419 -1742.172062 -1753.732660 -1764.401568 -1615.876463
20089    gdb_20090                 OC1C(O)C1C1CC1       3.49329    1.446100    1.246540   1.9731   68.48 -0.2269  0.0536  0.2805  1032.0252  0.153072 -384.892862 -384.884609 -384.883664 -384.926076  31.032 -1681.938728 -1692.757611 -1702.833523 -1562.397009
20090    gdb_20091                 OC1C(O)C1C1CN1       3.39133    1.575170    1.432660   2.9619   63.86 -0.2308  0.0484  0.2792   934.9989  0.142220 -400.931918 -400.923883 -400.922939 -400.964800  29.903 -1557.842548 -1567.909048 -1577.392591 -1444.469870
20091    gdb_20092                 OC1C(O)C1C1CO1       3.46606    1.570450    1.411870   3.1670   60.19 -0.2383  0.0456  0.2839   922.8131  0.129295 -420.814283 -420.806368 -420.805423 -420.846873  29.192 -1496.296466 -1505.549713 -1514.439633 -1389.478118
20092    gdb_20093                 OC1C(O)C1N1CC1       3.50114    1.637680    1.413340   2.5996   65.07 -0.2324  0.0703  0.3027   931.9073  0.141773 -400.930882 -400.923151 -400.922207 -400.963291  29.246 -1557.192449 -1567.449711 -1576.933255 -1443.522959
20093    gdb_20094                 C1CC1C12CC1CC2       4.22920    1.528860    1.381390   0.2516   79.15 -0.2292  0.0909  0.3202   990.7829  0.178335 -311.826930 -311.819518 -311.818574 -311.858690  29.436 -1913.574890 -1926.699869 -1937.962400 -1780.261858
20094    gdb_20095                 C1CC1C12CC1CO2       4.33142    1.655630    1.480120   1.5101   72.28 -0.2239  0.0785  0.3024   916.5813  0.154275 -347.746061 -347.738921 -347.737977 -347.777515  27.902 -1726.495632 -1738.013560 -1748.090099 -1606.105520
20095    gdb_20096                 C1CC1C12CC1OC2       4.45792    1.525990    1.374280   1.9016   71.60 -0.2265  0.0748  0.3014   954.3107  0.154140 -347.739660 -347.732447 -347.731503 -347.771604  27.925 -1722.478947 -1733.951067 -1744.027606 -1602.396315
20096    gdb_20097                 C1CC1C12CCC1O2       5.09076    1.520560    1.383660   1.7322   72.02 -0.2392  0.0873  0.3265   952.2702  0.154131 -347.755505 -347.748312 -347.747368 -347.787036  27.982 -1732.421827 -1743.906497 -1753.983036 -1612.080034
20097    gdb_20098                 C1CN1C12CC1CC2       4.20143    1.708300    1.508930   1.1991   75.52 -0.2107  0.0900  0.3006   913.9779  0.166379 -327.861878 -327.854665 -327.853721 -327.893208  28.524 -1786.900903 -1799.261576 -1809.931111 -1659.695417
20098    gdb_20099                 C1CN1C12CC1OC2       4.43481    1.705490    1.498720   1.8557   68.01 -0.2130  0.0789  0.2919   878.1438  0.142277 -363.773292 -363.766327 -363.765383 -363.804498  26.992 -1594.979158 -1605.717720 -1615.201263 -1480.810798
20099    gdb_20100                 C1NC1C12CC1CO2       4.92606    1.555640    1.404570   1.4507   68.70 -0.2275  0.0729  0.3003   921.7267  0.143125 -363.785528 -363.778514 -363.777569 -363.816982  26.924 -1602.657358 -1613.365172 -1622.848088 -1488.644621
20100    gdb_20101                 C1NC1C12CCC1N2       4.47866    1.550740    1.400120   0.3824   72.13 -0.2368  0.0780  0.3148   945.1680  0.155802 -343.913124 -343.905975 -343.905031 -343.944733  27.622 -1670.454058 -1681.965711 -1692.042250 -1549.801020
20101    gdb_20102                 C1NC1C12CCC1O2       4.63993    1.545600    1.397060   1.5490   68.52 -0.2397  0.0715  0.3112   931.7575  0.142810 -363.793856 -363.786754 -363.785810 -363.825460  27.132 -1607.883253 -1618.535846 -1628.019390 -1493.964642
20102    gdb_20103                 C1NC1C12CN1CC2       4.18153    1.709460    1.522750   2.2559   71.38 -0.2292  0.0735  0.3027   897.4564  0.155770 -343.907286 -343.900201 -343.899257 -343.938719  27.441 -1666.790661 -1678.342474 -1688.419014 -1546.027181
20103    gdb_20104                 C1OC1C12CC1CC2       4.93509    1.497590    1.366010   1.5813   72.08 -0.2449  0.0829  0.3278   954.2928  0.154470 -347.751166 -347.744000 -347.743056 -347.782713  27.624 -1729.699066 -1741.200678 -1751.277218 -1609.367312
20104    gdb_20105                 C1OC1C12CC1CO2       5.01648    1.567270    1.419660   0.4712   64.90 -0.2360  0.0593  0.2953   898.2207  0.130303 -383.666007 -383.659088 -383.658143 -383.697415  26.145 -1539.927794 -1549.806668 -1558.696588 -1432.623755
20105    gdb_20106                 C1OC1C12CC1OC2       5.23010    1.489360    1.361760   2.0005   64.55 -0.2356  0.0665  0.3021   915.9478  0.130340 -383.663593 -383.656689 -383.655745 -383.694983  26.069 -1538.412987 -1548.301274 -1557.191821 -1431.097653
20106    gdb_20107                 C1OC1C12CCC1N2       4.51900    1.571800    1.414780   1.6573   68.41 -0.2535  0.0765  0.3300   920.6494  0.143039 -363.795007 -363.787975 -363.787031 -363.826486  26.826 -1608.605516 -1619.302035 -1628.785578 -1494.608466
20107    gdb_20108                 C1OC1C12CCC1O2       4.67922    1.563770    1.410910   0.4156   64.83 -0.2511  0.0676  0.3188   907.9151  0.130030 -383.675003 -383.668012 -383.667068 -383.706510  26.329 -1545.572865 -1555.406558 -1564.297106 -1438.330949
20108    gdb_20109                 C1OC1C12CN1CC2       4.22970    1.721150    1.536460   2.0569   67.52 -0.2371  0.0787  0.3158   876.0933  0.142964 -363.788807 -363.781812 -363.780868 -363.820216  26.666 -1604.714961 -1615.434697 -1624.918240 -1490.673985
20109    gdb_20110                C1CC1C(=O)C2CC2       5.60731    1.174440    1.143890   2.5041   74.65 -0.2420 -0.0127  0.2294  1115.6475  0.153987 -347.804454 -347.796549 -347.795604 -347.837473  29.230 -1763.137765 -1774.175648 -1784.251560 -1643.729705
20110    gdb_20111                O=C(C1CC1)C1CN1       5.70335    1.194070    1.152320   2.6856   71.25 -0.2542 -0.0257  0.2284  1082.8825  0.143027 -363.844631 -363.836946 -363.836002 -363.877322  28.091 -1639.745023 -1650.031778 -1659.515321 -1526.508514
20111    gdb_20112                O=C(C1CC1)C1CO1       3.99979    1.442500    1.250850   2.1136   66.31 -0.2493 -0.0280  0.2213   996.6044  0.129784 -383.720281 -383.712621 -383.711677 -383.752975  27.658 -1573.985217 -1583.399107 -1592.289655 -1467.488155
20112    gdb_20113                C1CC1C(=O)N2CC2       4.87282    1.359080    1.200510   2.9035   71.06 -0.2454  0.0057  0.2511  1036.2036  0.142429 -363.850560 -363.842798 -363.841853 -363.883256  28.230 -1643.465524 -1653.703961 -1663.186877 -1530.232152
20113    gdb_20114                O=C(C1CN1)C1CN1       5.87005    1.204200    1.159690   1.2330   68.05 -0.2612 -0.0385  0.2227  1053.9114  0.131949 -379.884068 -379.876577 -379.875633 -379.916479  27.008 -1515.887924 -1525.407236 -1534.297783 -1408.853086
20114    gdb_20115                O=C(C1CN1)C1CO1       4.06215    1.476250    1.267810   2.8411   62.81 -0.2587 -0.0423  0.2165   962.4243  0.118740 -399.759035 -399.751570 -399.750626 -399.791512  26.546 -1449.699530 -1458.346604 -1466.644155 -1349.443672
20115    gdb_20116                O=C(C1CN1)N1CC1       5.09833    1.352800    1.199160   2.6236   67.83 -0.2539 -0.0085  0.2454  1015.4845  0.131428 -379.890274 -379.882688 -379.881744 -379.922805  27.133 -1519.782245 -1529.241943 -1538.132491 -1412.822708
20116    gdb_20117                O=C(C1CO1)C1CO1       6.12145    1.170840    1.129750   3.2164   59.81 -0.2575 -0.0522  0.2053  1044.5043  0.105360 -419.628659 -419.621111 -419.620167 -419.661802  25.980 -1380.158355 -1387.864793 -1395.569348 -1287.057982
20117    gdb_20118                O=C(C1CO1)N1CC1       4.99778    1.366440    1.199190   4.3563   63.63 -0.2540 -0.0152  0.2389   997.5834  0.118168 -399.763162 -399.755579 -399.754634 -399.795965  26.595 -1452.289259 -1460.862287 -1469.159211 -1352.237969
20118    gdb_20119                C1CN1C(=O)N2CC2       4.36266    1.593900    1.267160   2.7764   67.33 -0.2473  0.0217  0.2691   960.5160  0.130864 -379.892956 -379.885325 -379.884381 -379.925525  27.200 -1521.465224 -1530.896684 -1539.787232 -1414.529533
20119    gdb_20120                 CC(C1CC1)C2CC2       3.28516    1.421370    1.082720   0.1478   81.76 -0.2655  0.0868  0.3523  1169.7225  0.200094 -313.047335 -313.038516 -313.037572 -313.080818  33.544 -2051.538392 -2065.557570 -2078.006094 -1905.935596
20120    gdb_20121                 CC(C1CC1)C1CO1       3.21521    1.511940    1.123590   1.6958   74.83 -0.2581  0.0912  0.3493  1105.4663  0.176169 -348.970577 -348.961990 -348.961046 -349.003958  31.799 -1867.038823 -1879.425851 -1890.688382 -1734.486959
20121    gdb_20122                 CC(C1CC1)N1CC1       3.40142    1.510330    1.138720   0.8995   78.98 -0.2296  0.0851  0.3146  1108.3370  0.188304 -329.083666 -329.075087 -329.074143 -329.116712  32.510 -1925.732250 -1939.012850 -1950.868378 -1786.232606
20122    gdb_20123                 CC(C1CO1)C1CO1       4.12044    1.338010    1.135420   2.3554   67.68 -0.2651  0.0858  0.3509  1075.2709  0.152424 -384.892125 -384.883814 -384.882869 -384.925425  29.948 -1681.476254 -1692.258741 -1702.334653 -1561.988500
20123    gdb_20124                 CC(N1CC1)C1OC1       3.57939    1.492490    1.139940   1.8728   71.68 -0.2392  0.0814  0.3206  1068.7153  0.164366 -365.006005 -364.997643 -364.996698 -365.039054  30.768 -1740.666040 -1752.305077 -1762.973985 -1614.283218
20124    gdb_20125                 C1CC1C(C2CC2)O       4.30223    1.248370    1.105560   1.5444   75.11 -0.2634  0.0730  0.3364  1145.1188  0.176637 -348.973252 -348.964624 -348.963679 -349.006702  32.309 -1868.717409 -1881.078709 -1892.340613 -1736.208844
20125    gdb_20126                 OC(C1CC1)C1CN1       4.39574    1.260260    1.113340   2.8341   71.30 -0.2371  0.0630  0.3001  1114.3696  0.165739 -365.014844 -365.006386 -365.005442 -365.048130  31.204 -1746.212592 -1757.791388 -1768.460924 -1619.978489
20126    gdb_20127                 OC(C1CC1)C1CO1       3.39340    1.492800    1.128590   1.4445   67.79 -0.2553  0.0668  0.3221  1067.1959  0.152277 -384.893558 -384.884925 -384.883980 -384.927492  30.828 -1682.375474 -1692.955904 -1703.031816 -1563.285561
20127    gdb_20128                 OC(C1CN1)C1CN1       4.55920    1.279250    1.128500   3.1873   68.16 -0.2404  0.0590  0.2994  1081.9463  0.154696 -381.054088 -381.045955 -381.045011 -381.086958  30.013 -1622.234384 -1633.127941 -1643.204480 -1502.116611
20128    gdb_20129                 OC(C1CN1)C1CO1       3.50749    1.476090    1.127850   1.2501   64.26 -0.2501  0.0599  0.3100  1045.7561  0.141162 -400.933001 -400.924578 -400.923634 -400.966812  29.774 -1558.522140 -1568.345166 -1577.828710 -1445.732418
20129    gdb_20130                 OC(C1CO1)C1CO1       4.59992    1.316800    1.150530   0.8051   60.69 -0.2627  0.0739  0.3366  1034.1290  0.129447 -420.819420 -420.811669 -420.810725 -420.852086  28.125 -1499.519979 -1508.876138 -1517.766686 -1392.749323
20130    gdb_20131                 C1CC1C1CC2CC12       4.90945    1.354210    1.218720   0.2056   78.75 -0.2494  0.0901  0.3394  1061.2447  0.178504 -311.824081 -311.816719 -311.815775 -311.855884  29.123 -1911.787117 -1924.943471 -1936.206002 -1778.501068
20131    gdb_20132                 C1CC1C1CC2OC12       5.06474    1.388370    1.249790   1.7095   71.57 -0.2470  0.0892  0.3362  1009.1196  0.154246 -347.747684 -347.740541 -347.739597 -347.779358  27.620 -1727.514079 -1739.030124 -1749.106664 -1607.262020
20132    gdb_20133                 C1CC1C1OC2CC12       4.69014    1.573850    1.501000   1.5729   70.62 -0.2326  0.0827  0.3154   913.7387  0.154429 -347.741122 -347.734078 -347.733134 -347.772504  27.569 -1723.396365 -1734.974534 -1745.051073 -1602.961073
20133    gdb_20134               C1C2CC(C12)N1CC1       5.52272    1.381720    1.231860   0.8051   76.21 -0.2299  0.0911  0.3210  1027.4810  0.166559 -327.859860 -327.852702 -327.851758 -327.891351  28.080 -1785.634590 -1798.029776 -1808.699311 -1658.530132
20134    gdb_20135                 C1CN1C1CC2NC12       4.39113    1.679730    1.525830   2.2984   71.51 -0.2130  0.0781  0.2911   890.7406  0.155434 -343.895776 -343.888775 -343.887831 -343.927165  27.356 -1659.568032 -1671.172556 -1681.249096 -1538.776942
20135    gdb_20136                 C1CN1C1CC2OC12       4.47611    1.704780    1.549620   1.4766   67.61 -0.2225  0.0780  0.3005   866.5189  0.142601 -363.780094 -363.773194 -363.772250 -363.811392  26.607 -1599.247475 -1610.026824 -1619.510368 -1485.136845
20136    gdb_20137                 C1NC1C1CC2CN12       5.09225    1.420300    1.268050   2.8364   71.70 -0.2273  0.0768  0.3041   993.6416  0.155706 -343.900845 -343.893763 -343.892819 -343.932455  27.324 -1662.748875 -1674.302571 -1684.379111 -1542.096465
20137    gdb_20138                 C1NC1C1OC2CC12       5.38914    1.397780    1.271590   1.5337   68.16 -0.2333  0.0709  0.3043   982.3796  0.143202 -363.781924 -363.774970 -363.774026 -363.813464  26.686 -1600.395816 -1611.141280 -1620.624824 -1486.437044
20138    gdb_20139                 C1OC1C1CC2CC12       5.12322    1.366720    1.230500   1.8051   71.49 -0.2501  0.0876  0.3377  1014.8795  0.154606 -347.746145 -347.739030 -347.738086 -347.777867  27.360 -1726.548343 -1738.081958 -1748.158498 -1606.326404
20139    gdb_20140                 C1OC1C1CC2CN12       4.73242    1.534650    1.449940   1.9712   66.62 -0.2375  0.0769  0.3144   905.2205  0.143056 -363.781424 -363.774468 -363.773524 -363.812967  26.426 -1600.082062 -1610.826271 -1620.309814 -1486.125172
20140    gdb_20141                 C1OC1C1CC2NC12       5.20218    1.394850    1.255790   2.3162   68.24 -0.2306  0.0791  0.3098   983.4248  0.143178 -363.785943 -363.778969 -363.778024 -363.817512  26.609 -1602.917775 -1613.650689 -1623.133605 -1488.977201
20141    gdb_20142                 C1OC1C1CC2OC12       5.29421    1.405500    1.265490   2.6139   64.31 -0.2557  0.0785  0.3342   961.3747  0.130318 -383.669609 -383.662716 -383.661772 -383.701169  25.868 -1542.188081 -1552.083271 -1560.973818 -1434.979424
20142    gdb_20143                 C1OC1C1OC2CC12       4.96588    1.538200    1.492270   3.0367   63.31 -0.2415  0.0695  0.3110   882.8404  0.130338 -383.661508 -383.654693 -383.653749 -383.692840  25.830 -1537.104631 -1547.048766 -1555.939313 -1429.752901
20143    gdb_20144              O=C1C2C3C2C2C3C12       4.37136    2.462400    2.022140   3.4248   62.99 -0.2208 -0.0111  0.2097   676.3528  0.109232 -345.371935 -345.366667 -345.365723 -345.401072  22.102 -1492.413440 -1501.551853 -1509.256409 -1397.311313
20144    gdb_20145              O=C1C2C3C2C2C3N12       4.45323    2.570170    2.107670   4.3162   59.19 -0.2403 -0.0161  0.2243   646.4866  0.097346 -361.416811 -361.411670 -361.410726 -361.445884  21.182 -1371.969362 -1380.298289 -1387.409849 -1283.204449
20145    gdb_20146              O=C1C2C3C2N2C3C12       4.52367    2.498030    2.051520   2.9063   59.39 -0.2388 -0.0286  0.2102   654.6963  0.097452 -361.410358 -361.405198 -361.404253 -361.439443  21.188 -1367.920047 -1376.237051 -1383.347983 -1279.162664
20146    gdb_20147              O=C1N2C3C2C2C3N12       4.52400    2.684020    2.193960   4.6032   55.30 -0.2522 -0.0218  0.2305   617.9953  0.085434 -377.460030 -377.455022 -377.454078 -377.489025  20.240 -1250.485502 -1258.008708 -1264.527271 -1168.049018
20147    gdb_20148               CC1C2C3C2C2C3C12       4.05043    2.320860    1.999790   0.0377   72.82 -0.2163  0.0909  0.3072   755.3308  0.156021 -310.627515 -310.621442 -310.620497 -310.657237  25.774 -1788.782803 -1800.970910 -1811.046822 -1667.561869
20148    gdb_20149               CC1C2C3C2C2C3N12       4.11518    2.423950    2.081590   1.4965   69.15 -0.2227  0.0754  0.2981   723.2651  0.144249 -326.670987 -326.665040 -326.664095 -326.700618  24.899 -1667.457703 -1678.835696 -1688.318612 -1552.557040
20149    gdb_20150               CC1C2C3C2N2C3C12       4.16923    2.347840    2.031650   1.8429   68.94 -0.2220  0.0773  0.2993   733.1402  0.144454 -326.670078 -326.664116 -326.663172 -326.699761  24.800 -1666.887297 -1678.255878 -1687.739421 -1552.019265
20150    gdb_20151               OC1C2C3C2C2C3C12       4.11444    2.367580    2.035640   1.7019   65.22 -0.2205  0.0813  0.3018   708.0179  0.132648 -346.552295 -346.546502 -346.545558 -346.581797  24.516 -1605.248343 -1615.834420 -1624.724967 -1497.004296
20151    gdb_20152               OC1C2C3C2N2C3C12       4.23536    2.393890    2.066220   1.8281   61.45 -0.2313  0.0666  0.2979   686.5635  0.120987 -362.592992 -362.587310 -362.586366 -362.622453  23.561 -1482.181906 -1491.948456 -1500.246007 -1380.289504
20152    gdb_20153               C1C2C3C4C1CC2N34       3.49568    3.019020    2.722960   1.7933   68.52 -0.2245  0.0961  0.3206   642.0720  0.147220 -326.697136 -326.692244 -326.691300 -326.725703  22.017 -1683.866436 -1695.906451 -1705.389994 -1568.298103
20153    gdb_20154               C1C2C3C4C2CC1N34       3.47010    3.071610    2.740860   1.6510   69.03 -0.2351  0.1049  0.3400   639.7321  0.146902 -326.694939 -326.690022 -326.689078 -326.723514  22.137 -1682.487798 -1694.512126 -1703.995669 -1566.924486
20154    gdb_20155               C1C2C3C4C3C1CC24       3.42321    2.954920    2.668550   0.0844   72.58 -0.2529  0.1001  0.3529   664.1765  0.158650 -310.653195 -310.648184 -310.647239 -310.681814  23.005 -1804.897234 -1817.751756 -1827.827668 -1682.984158
20155    gdb_20156               C1C2C3C4C3C1OC24       3.58678    3.051160    2.742390   1.5362   65.01 -0.2467  0.0941  0.3408   623.3972  0.134695 -346.578608 -346.573834 -346.572890 -346.607102  21.500 -1621.759987 -1632.985496 -1641.876043 -1512.883411
20156    gdb_20157               C1C2C3OC1C1C3N21       3.66320    3.115900    2.797980   0.3910   61.10 -0.2386  0.0852  0.3238   601.7996  0.123045 -362.620192 -362.615522 -362.614578 -362.648641  20.595 -1499.250150 -1509.651740 -1517.949291 -1396.722710
20157    gdb_20158               O1C2C3C4C3C1OC24       3.75694    3.165730    2.816860   2.1776   57.26 -0.2651  0.0856  0.3507   583.3254  0.110798 -382.505989 -382.501479 -382.500534 -382.534347  19.868 -1439.857679 -1449.471116 -1457.175044 -1344.010699
20158    gdb_20159                C1C2CC3=CCC1C23       3.59855    2.682040    2.013420   0.7104   76.87 -0.2145  0.0035  0.2180   736.7762  0.156726 -310.619263 -310.613460 -310.612516 -310.648621  25.033 -1783.604599 -1795.962133 -1806.038673 -1662.155252
20159    gdb_20160                C1C2CC=C3CN1C23       3.75981    2.725140    2.073310   1.1013   73.11 -0.2067 -0.0031  0.2037   707.5097  0.145388 -326.650124 -326.644488 -326.643544 -326.679362  24.059 -1654.365983 -1665.939131 -1675.422675 -1539.218709
20160    gdb_20161                C1C2CN=C3OC1C23       3.74978    2.885050    2.136820   3.6810   63.70 -0.2356 -0.0179  0.2177   665.7935  0.121123 -362.592821 -362.587398 -362.586453 -362.621954  22.683 -1482.074602 -1492.003676 -1500.300600 -1379.976377
20161    gdb_20162                C1C2OC3CC=C1C23       3.73111    2.823110    2.116800   1.0296   69.92 -0.2220 -0.0098  0.2122   687.4937  0.132609 -346.537608 -346.532061 -346.531117 -346.566799  23.478 -1596.032118 -1606.772563 -1615.663110 -1487.592916
20162    gdb_20163                C1C2CC3C=CC1C23       3.26627    2.891190    2.032310   0.1985   74.87 -0.2267  0.0216  0.2484   733.7119  0.157589 -310.652138 -310.646425 -310.645480 -310.681514  24.581 -1804.233957 -1816.647968 -1826.723880 -1682.795905
20163    gdb_20164                C1C2CC3C=CC1N23       3.36810    2.991230    2.074290   1.6090   71.17 -0.2078  0.0124  0.2203   708.2074  0.146075 -326.693538 -326.687950 -326.687006 -326.722841  23.649 -1681.608658 -1693.211927 -1702.695471 -1566.502172
20164    gdb_20165                C1C2OC3C=CC1C23       3.41242    2.994030    2.120070   1.8027   67.36 -0.2325  0.0013  0.2338   686.8743  0.133538 -346.574824 -346.569360 -346.568416 -346.604029  23.081 -1619.385493 -1630.178021 -1639.068568 -1510.955076
20165    gdb_20166                 C1C2CC3CCC1C23       3.15618    2.636230    1.909440   0.1900   76.44 -0.2633  0.0772  0.3405   792.4787  0.181081 -311.859920 -311.853663 -311.852719 -311.890220  26.227 -1934.276412 -1948.126163 -1959.388695 -1800.047217
20166    gdb_20167                 C1C2CC3OCC1C23       3.26986    2.774660    1.998470   1.6074   69.85 -0.2360  0.0775  0.3134   740.6251  0.157010 -347.783848 -347.777838 -347.776894 -347.813882  24.709 -1750.207315 -1762.434328 -1772.510867 -1628.926140
20167    gdb_20168                 C1C2CCC3OC1C23       3.26911    2.756830    1.994770   1.7357   69.60 -0.2386  0.0753  0.3139   743.7032  0.157106 -347.787641 -347.781601 -347.780657 -347.817939  24.662 -1752.587456 -1764.795644 -1774.872183 -1631.471944
20168    gdb_20169                 C1C2COC3CN1C23       3.40973    2.818010    2.044080   1.2037   66.18 -0.2152  0.0708  0.2860   713.0748  0.145406 -363.815695 -363.809832 -363.808887 -363.845653  23.747 -1621.587422 -1633.017499 -1642.500415 -1506.635931
20169    gdb_20170                 C1C2OC3CCN1C23       3.34690    2.879080    2.051360   0.6876   66.26 -0.2156  0.0620  0.2776   712.9766  0.145582 -363.821571 -363.815770 -363.814826 -363.851428  23.689 -1625.274665 -1636.743647 -1646.227191 -1510.259796
20170    gdb_20171                 C1C2OC3COC1C23       3.39025    2.882520    2.074350   1.8815   62.84 -0.2446  0.0712  0.3159   694.7791  0.132943 -383.708441 -383.702689 -383.701745 -383.738278  23.172 -1566.555511 -1577.166688 -1586.057235 -1458.265655
20171    gdb_20172                C1C2C3C=CCC1C23       3.39801    2.627440    1.974750   0.4080   75.30 -0.2217  0.0255  0.2472   752.1672  0.157520 -310.655182 -310.649286 -310.648342 -310.684689  25.233 -1806.144094 -1818.443271 -1828.519810 -1684.788246
20172    gdb_20173                C1C2C3N=COC1C23       3.65631    2.824830    2.132850   2.1381   63.09 -0.2379  0.0181  0.2560   672.1438  0.122493 -362.642142 -362.636735 -362.635790 -362.671322  22.453 -1513.023973 -1522.963088 -1531.260012 -1410.955242
20173    gdb_20174                C1C=CC2C3OC1C23       3.51069    2.762580    2.035000   1.5583   68.19 -0.2178  0.0211  0.2389   707.8569  0.133204 -346.573242 -346.567580 -346.566636 -346.602615  23.786 -1618.392774 -1629.061055 -1637.951602 -1510.067778
20174    gdb_20175                C1C2C3CC=CC1C23       3.40952    2.601690    1.934440   0.3070   74.90 -0.2305  0.0261  0.2566   759.1459  0.157443 -310.650765 -310.644781 -310.643837 -310.680459  25.303 -1803.372387 -1815.616343 -1825.692882 -1682.133883
20175    gdb_20176                C1C2C3OC=NC1C23       3.65864    2.817050    2.116440   2.0982   62.91 -0.2445  0.0191  0.2636   674.7216  0.122476 -362.638221 -362.632768 -362.631823 -362.667496  22.461 -1510.563510 -1520.473760 -1528.770684 -1408.554392
20176    gdb_20177                C1C=CC2OC3C1C23       3.54109    2.715680    2.018140   1.7485   67.43 -0.2202  0.0064  0.2265   711.2622  0.133092 -346.567458 -346.561713 -346.560769 -346.596981  23.891 -1614.763262 -1625.379459 -1634.270007 -1506.532392
20177    gdb_20178                C1C2C3CCC=C1C23       3.74474    2.460380    1.866480   0.7221   77.21 -0.2208 -0.0006  0.2202   767.2796  0.156801 -310.606586 -310.600607 -310.599663 -310.636135  25.619 -1775.649667 -1787.896760 -1797.973300 -1654.320174
20178    gdb_20179                C1C2C3OCC=C1C23       3.89463    2.586400    1.943830   1.0110   69.86 -0.2278 -0.0174  0.2105   716.5477  0.132576 -346.519421 -346.513665 -346.512721 -346.548829  24.193 -1584.619612 -1595.228907 -1604.119454 -1476.316579
20179    gdb_20180              C1CC2C3OC(=N1)C23       3.93134    2.648630    1.993040   3.6455   64.30 -0.2313 -0.0277  0.2036   691.6910  0.120638 -362.575098 -362.569467 -362.568523 -362.604439  23.411 -1470.953260 -1480.751813 -1489.049364 -1368.985557
20180    gdb_20181                 C1C2C3C1OCCN23       3.34940    2.679830    2.033490   0.9810   66.54 -0.2193  0.0863  0.3056   725.9958  0.145552 -363.809371 -363.803475 -363.802531 -363.839059  24.396 -1617.619056 -1629.028424 -1638.511968 -1502.498137
20181    gdb_20182                 C1C2C3CCCC1C23       3.13331    2.490430    1.884410   0.1666   76.91 -0.2432  0.0863  0.3294   807.4718  0.181605 -311.856953 -311.850708 -311.849764 -311.886853  26.661 -1932.414593 -1946.271874 -1957.534406 -1797.934394
20182    gdb_20183                 C1C2C3CCOC1C23       3.27637    2.594380    1.964360   1.3259   69.69 -0.2381  0.0850  0.3231   756.0795  0.157691 -347.775639 -347.769655 -347.768711 -347.805375  25.120 -1745.056093 -1757.299421 -1767.375961 -1623.587921
20183    gdb_20184                 C1C2C3COCC1C23       3.32242    2.584230    1.987140   1.4400   70.24 -0.2339  0.0888  0.3227   751.1113  0.157439 -347.775915 -347.769914 -347.768970 -347.805626  25.093 -1745.229286 -1757.461946 -1767.538486 -1623.745426
20184    gdb_20185                 C1C2C3COCC1N23       3.43950    2.614930    2.023480   0.6320   66.55 -0.2305  0.0880  0.3186   727.4885  0.145787 -363.817779 -363.811874 -363.810930 -363.847441  24.264 -1622.895151 -1634.298872 -1643.782416 -1507.757917
20185    gdb_20186                 C1C2C3OCCC1C23       3.25728    2.605370    1.969380   1.4446   69.70 -0.2240  0.0842  0.3083   755.0977  0.157480 -347.772560 -347.766533 -347.765589 -347.802366  25.181 -1743.123993 -1755.340338 -1765.416878 -1621.699747
20186    gdb_20187                 C1C2C3OCCN1C23       3.37046    2.701220    2.027530   0.4407   66.46 -0.2032  0.0808  0.2840   724.2515  0.145548 -363.802118 -363.796179 -363.795235 -363.831909  24.391 -1613.067733 -1624.450119 -1633.933662 -1498.011448
20187    gdb_20188                 C1C2C3OCOC1C23       3.42015    2.720790    2.061660   1.6854   62.29 -0.2369  0.0834  0.3203   703.7231  0.133679 -383.695614 -383.689892 -383.688948 -383.725213  23.532 -1558.506453 -1569.136455 -1578.027003 -1450.067250
20188    gdb_20189                 C1C2COCC3C2N13       3.43110    2.612650    2.019350   1.6385   66.43 -0.2312  0.0833  0.3145   726.7922  0.145680 -363.812250 -363.806332 -363.805388 -363.841939  24.294 -1619.425654 -1630.821217 -1640.304761 -1504.305363
20189    gdb_20190                 C1C2OCCC3C2N13       3.39843    2.606540    1.996900   0.9571   65.83 -0.2353  0.0795  0.3147   732.0110  0.145853 -363.811598 -363.805655 -363.804711 -363.841383  24.371 -1619.016518 -1630.396394 -1639.879937 -1503.956468
20190    gdb_20191               C1CC2C3OC(C1)C23       3.23714    2.626400    1.970280   1.5658   69.58 -0.2241  0.0843  0.3084   756.4814  0.157301 -347.777637 -347.771626 -347.770681 -347.807365  25.230 -1746.309856 -1758.536242 -1768.612154 -1624.836664
20191    gdb_20192               C1CC2OC3C(O1)C23       3.36394    2.744180    2.058800   1.5444   62.41 -0.2161  0.0700  0.2861   705.6998  0.133140 -383.690290 -383.684510 -383.683566 -383.719880  23.769 -1555.165595 -1565.759202 -1574.649749 -1446.720744
20192    gdb_20193                 C1OCC2OC3C1C23       3.45167    2.677420    2.030750   2.5501   63.02 -0.2286  0.0800  0.3086   710.1904  0.132922 -383.689427 -383.683592 -383.682648 -383.719096  23.720 -1554.624055 -1565.183149 -1574.073696 -1446.228777
20193    gdb_20194               C1=CC2C=CC3C1C23       3.49212    2.977860    2.253640   0.1598   72.63 -0.2192  0.0147  0.2339   674.0866  0.133908 -309.462836 -309.457463 -309.456519 -309.491778  23.433 -1685.787868 -1696.638126 -1705.528674 -1577.448439
20194    gdb_20195               C1=CC2C=CC3C1N23       3.65456    3.027300    2.289370   1.6991   68.85 -0.2082  0.0025  0.2108   651.4233  0.122236 -325.504751 -325.499516 -325.498572 -325.533627  22.403 -1563.485737 -1573.533411 -1581.830962 -1461.482266
20195    gdb_20196               C1=CC2N=CN3C1C23       3.63996    3.158740    2.375410   1.9896   64.40 -0.2411 -0.0140  0.2271   623.7316  0.110574 -341.559913 -341.554708 -341.553764 -341.588787  21.673 -1449.496217 -1458.673536 -1466.378091 -1353.868865
20196    gdb_20197               C1=NC2C3N=CN1C23       3.86884    3.206360    2.478220   1.3943   59.39 -0.2334 -0.0310  0.2024   593.0954  0.098985 -357.607695 -357.602764 -357.601819 -357.636380  20.422 -1330.875680 -1339.335757 -1346.446689 -1241.507104
20197    gdb_20198               C1C=C2C=CC3C1C23       3.90486    2.697080    2.016120   0.6229   74.84 -0.1902 -0.0149  0.1752   704.6801  0.132846 -309.401974 -309.396322 -309.395378 -309.431222  23.983 -1647.596416 -1658.271599 -1667.162146 -1539.449004
20198    gdb_20199               C1C=C2C=CC3C2N13       3.93589    2.802830    2.089530   1.4333   70.75 -0.2011 -0.0290  0.1722   675.4982  0.120674 -325.430127 -325.424507 -325.423563 -325.459375  23.406 -1516.658505 -1526.464588 -1534.762140 -1414.888468
20199    gdb_20200                C1C=C2COC3C1C23       3.83014    2.622140    2.045410   1.0645   69.29 -0.2206 -0.0204  0.2002   704.1760  0.133202 -346.543428 -346.537802 -346.536858 -346.572765  23.566 -1599.684221 -1610.375092 -1619.265639 -1491.336634
20200    gdb_20201                C1CC2=CCC3C1C23       3.65428    2.536850    1.981180   0.5592   76.62 -0.2204 -0.0001  0.2203   750.2823  0.157357 -310.633429 -310.627565 -310.626621 -310.662917  25.053 -1792.493891 -1804.813148 -1814.889687 -1671.126120
20201    gdb_20202                C1OC2=NCC3C1C23       3.91690    2.712250    2.062050   3.3097   64.05 -0.2478 -0.0260  0.2217   680.8877  0.121588 -362.599208 -362.593747 -362.592803 -362.628439  22.634 -1486.082502 -1495.987731 -1504.285283 -1384.045773
20202    gdb_20203                C1OC2=NCC3C1N23       4.10744    2.771200    2.086540   3.4059   60.21 -0.2542 -0.0264  0.2278   659.0233  0.110292 -378.650166 -378.644853 -378.643909 -378.679340  21.473 -1369.454934 -1378.563854 -1386.268410 -1273.759811
20203    gdb_20204                C1CC2C=CC3C1C23       3.29090    2.756130    2.162570   0.3096   74.12 -0.2196  0.0197  0.2392   725.3651  0.158055 -310.674809 -310.669117 -310.668173 -310.704126  24.684 -1818.460214 -1830.887402 -1840.963941 -1696.985139
20204    gdb_20205                C1OC2C3C=CC1C23       3.45569    2.863540    2.241510   1.3541   67.20 -0.2143  0.0147  0.2290   679.4975  0.133850 -346.590972 -346.585523 -346.584578 -346.620141  23.125 -1629.518509 -1640.320449 -1649.210369 -1521.065501
20205    gdb_20206                C1OC2C=CC3C1C23       3.43114    2.872070    2.235550   1.5716   66.66 -0.2292  0.0056  0.2348   678.9359  0.134158 -346.593345 -346.587902 -346.586958 -346.622512  23.097 -1631.007588 -1641.813293 -1650.703840 -1522.553325
20206    gdb_20207                 C1CC2CCC3C1C23       3.06777    2.580430    2.037200   0.1607   76.02 -0.2581  0.0797  0.3379   783.7186  0.181888 -311.885715 -311.879546 -311.878602 -311.915745  26.168 -1950.463007 -1964.367979 -1975.630510 -1816.064384
20207    gdb_20208                 C1CC2COC3C1C23       3.20626    2.692200    2.140270   1.5303   69.12 -0.2294  0.0838  0.3132   731.8952  0.157837 -347.804908 -347.799017 -347.798073 -347.834654  24.595 -1763.422654 -1775.724341 -1785.800880 -1641.960757
20208    gdb_20209                 C1CC2OCC3C1C23       3.19890    2.696420    2.107160   1.6140   69.22 -0.2385  0.0796  0.3181   735.5089  0.157877 -347.808535 -347.802585 -347.801641 -347.838453  24.595 -1765.698629 -1777.963293 -1788.039832 -1644.344664
20209    gdb_20210                 C1OC2C3OCC1C23       3.39564    2.753370    2.191780   2.5399   62.27 -0.2222  0.0823  0.3045   689.3136  0.133587 -383.718254 -383.712574 -383.711630 -383.747922  23.043 -1572.713257 -1583.369614 -1592.260162 -1464.317352
20210    gdb_20211                 C1OC2CCN3C1C23       3.26885    2.797230    2.175410   0.2399   65.92 -0.2319  0.0900  0.3219   706.0965  0.146012 -363.844715 -363.838919 -363.837975 -363.874474  23.731 -1639.797734 -1651.269853 -1660.753397 -1524.721368
20211    gdb_20212                 C1OC2COC3C1C23       3.34482    2.807000    2.206990   1.7234   62.22 -0.2368  0.0826  0.3195   685.7536  0.133734 -383.725728 -383.720068 -383.719124 -383.755334  23.048 -1577.403259 -1588.072167 -1596.962714 -1468.968449
20212    gdb_20213                 C1OC2OCC3C1C23       3.35678    2.805920    2.162480   2.7643   61.86 -0.2506  0.0766  0.3271   690.3172  0.134083 -383.736389 -383.730715 -383.729771 -383.766149  22.889 -1584.093132 -1594.753255 -1603.643803 -1475.754958
20213    gdb_20214              C1=CC2C3C4C1C4C23       3.58194    3.146530    2.193780   0.6053   70.90 -0.2144  0.0273  0.2417   669.1956  0.133577 -309.418719 -309.413466 -309.412522 -309.447514  23.360 -1658.104054 -1669.029613 -1677.920160 -1549.672381
20214    gdb_20215              C1=CC2C3C4C1C4N23       3.69826    3.210130    2.235340   1.5256   67.66 -0.2241  0.0123  0.2364   645.9993  0.121816 -325.460862 -325.455712 -325.454767 -325.489606  22.478 -1535.944994 -1546.046007 -1554.342931 -1433.858693
20215    gdb_20216               C1CC2C3C4C1C4C23       3.33048    2.895380    2.037820   0.0510   72.85 -0.2019  0.0870  0.2890   732.0472  0.157445 -310.616514 -310.610575 -310.609631 -310.646723  24.801 -1781.879576 -1794.151770 -1804.228310 -1660.964240
20216    gdb_20217               C1CC2C3C4C1C4N23       3.43658    2.961590    2.089830   1.7144   69.33 -0.2129  0.0709  0.2837   705.2124  0.145880 -326.657812 -326.652133 -326.651188 -326.687323  23.846 -1659.190272 -1670.736437 -1680.219353 -1544.214308
20217    gdb_20218             C1CN2C3C4C(C23)N14       3.41503    3.152340    2.183400   0.1759   66.05 -0.2135  0.0586  0.2721   674.0839  0.133404 -342.686617 -342.680864 -342.679920 -342.717025  23.214 -1528.661497 -1539.272047 -1548.162594 -1420.625783
20218    gdb_20219               C1CN2C3C4C1C4C23       3.37327    3.023100    2.110990   1.2522   69.42 -0.2110  0.0732  0.2842   702.3975  0.145468 -326.652341 -326.646525 -326.645581 -326.682405  24.019 -1655.757170 -1667.217367 -1676.700910 -1541.128219
20219    gdb_20220               C1OC2C3C2N2C1C32       3.62286    3.064090    2.188340   0.9005   62.31 -0.2162  0.0602  0.2763   655.5751  0.121557 -362.572877 -362.567458 -362.566513 -362.602189  22.321 -1469.559562 -1479.491147 -1487.788071 -1367.573662
20220    gdb_20221               C1OC2C3C4C1C4C23       3.50741    3.002550    2.139850   1.5542   65.85 -0.2123  0.0787  0.2910   680.5038  0.133244 -346.532861 -346.527278 -346.526334 -346.562382  23.271 -1593.053333 -1603.771187 -1612.661734 -1484.821208
20221    gdb_20222            C1=CC2C3C4C(C13)N24       4.43207    2.802600    2.434290   1.6600   66.76 -0.2311  0.0009  0.2321   627.0168  0.122201 -325.457935 -325.453017 -325.452073 -325.486501  21.551 -1534.108275 -1544.354870 -1552.652421 -1431.910277
20222    gdb_20223              C1=CC2C3C4C1C2N34       4.45665    2.780750    2.371780   1.8039   65.91 -0.2400  0.0036  0.2436   632.0367  0.122544 -325.463280 -325.458403 -325.457459 -325.491843  21.317 -1537.462311 -1547.734633 -1556.032185 -1435.262430
20223    gdb_20224              C1=CC2C3C4C3C2C14       4.33534    2.741730    2.366370   0.2964   70.28 -0.2317  0.0162  0.2479   650.6439  0.133961 -309.416542 -309.411537 -309.410593 -309.445149  22.364 -1656.737967 -1667.819148 -1676.709696 -1548.188322
20224    gdb_20225              C1=CC2C3C4C3N2C14       4.47300    2.825830    2.428950   1.7855   66.56 -0.2153  0.0051  0.2205   626.1968  0.122222 -325.450630 -325.445724 -325.444780 -325.479180  21.532 -1529.524322 -1539.778447 -1548.075998 -1427.316284
20225    gdb_20226              C1C=C2C3C4C1C2N34       4.57155    2.715170    2.325520   2.1181   69.12 -0.2082 -0.0474  0.1608   638.8237  0.120705 -325.385997 -325.380815 -325.379871 -325.414785  22.241 -1488.966533 -1499.047465 -1507.345016 -1386.907842
20226    gdb_20227              C1C=C2C3C4C2C1N34       4.51197    2.756560    2.380250   0.9271   70.07 -0.2095 -0.0473  0.1621   633.4171  0.120341 -325.378820 -325.373540 -325.372596 -325.407641  22.664 -1484.462901 -1494.482337 -1502.779889 -1382.424917
20227    gdb_20228              C1C=C2C3C4C3C2C14       4.45113    2.675590    2.304850   1.1698   73.70 -0.1936 -0.0311  0.1625   658.8927  0.132150 -309.340905 -309.335590 -309.334645 -309.369730  23.352 -1609.275068 -1620.161722 -1629.051642 -1500.862221
20228    gdb_20229              C1C=C2C3C4C3N1C24       4.51239    2.829850    2.386320   0.9396   69.93 -0.2018 -0.0432  0.1587   628.4853  0.120139 -325.370202 -325.364920 -325.363976 -325.398983  22.867 -1479.055028 -1489.073209 -1497.370761 -1376.991944
20229    gdb_20230            C1N=C2C3C4C(C13)N24       4.68875    2.783700    2.427330   3.8489   64.38 -0.2074 -0.0520  0.1555   611.9619  0.108708 -341.434396 -341.429348 -341.428403 -341.463059  21.587 -1370.733170 -1380.009008 -1387.712936 -1274.973414
20230    gdb_20231             C1CC2C3C4C(C13)N24       4.09496    2.645180    2.275430   1.7250   69.12 -0.2288  0.0851  0.3138   681.9402  0.146097 -326.673179 -326.667792 -326.666848 -326.702322  23.024 -1668.833203 -1680.562601 -1690.046144 -1553.626315
20231    gdb_20232               C1CC2C3C4C1C2N34       4.10635    2.614340    2.215560   1.9857   68.64 -0.2386  0.0742  0.3128   688.6682  0.146462 -326.678931 -326.673553 -326.672609 -326.708122  22.854 -1672.442634 -1684.177680 -1693.661224 -1557.265867
20232    gdb_20233               C1CC2C3C4C3C2C14       4.01041    2.579270    2.206950   0.0631   72.80 -0.2344  0.0938  0.3282   707.8651  0.157769 -310.631478 -310.625972 -310.625028 -310.660707  23.915 -1791.269621 -1803.813526 -1813.890066 -1669.739326
20233    gdb_20234               C1CC2C3C4C3N2C14       4.13384    2.653020    2.261220   1.6613   69.09 -0.2194  0.0838  0.3032   682.8315  0.146110 -326.666831 -326.661418 -326.660474 -326.696026  23.084 -1664.849775 -1676.562858 -1686.046402 -1549.675519
20234    gdb_20235               C1OC2C3C4C1C2N34       4.33413    2.691060    2.309870   1.2760   61.54 -0.2497  0.0703  0.3200   641.4460  0.122454 -362.599065 -362.594005 -362.593061 -362.627967  21.247 -1485.992768 -1496.149628 -1504.447180 -1383.749589
20235    gdb_20236               C1OC2C3C4C2C1N34       4.32085    2.720590    2.372630   1.6357   61.90 -0.2359  0.0795  0.3154   635.1410  0.122172 -362.593858 -362.588798 -362.587854 -362.622718  21.368 -1482.725328 -1492.882189 -1501.179741 -1380.455794
20236    gdb_20237               C1OC2C3C4C3C2C14       4.22844    2.656260    2.302420   1.6274   65.54 -0.2349  0.0979  0.3327   660.0824  0.133889 -346.553667 -346.548484 -346.547540 -346.582609  22.271 -1606.109286 -1617.078143 -1625.968690 -1497.513833
20237    gdb_20238             C1C2C3C4C(CN23)N14       3.38748    3.145710    2.610970   0.1844   65.42 -0.2108  0.0868  0.2976   635.9615  0.135282 -342.751679 -342.746651 -342.745706 -342.780418  21.748 -1569.488488 -1580.553981 -1589.443901 -1460.405461
20238    gdb_20239               C1C2C3CC4C1C4C23       3.14186    3.051090    2.448770   0.0747   72.47 -0.2424  0.0875  0.3299   688.9650  0.158724 -310.675346 -310.670031 -310.669087 -310.704280  23.635 -1818.797186 -1831.460945 -1841.537485 -1697.081775
20239    gdb_20240               C1C2C3CC4C1N4C23       3.20580    3.163880    2.500460   1.6528   68.78 -0.2304  0.0898  0.3202   664.6067  0.146979 -326.715441 -326.710232 -326.709288 -326.744325  22.738 -1695.352988 -1707.194083 -1716.677626 -1579.983576
20240    gdb_20241               C1C2C3CN4C1C4C23       3.26376    3.097360    2.529100   1.6339   68.87 -0.2201  0.0912  0.3113   662.0808  0.146968 -326.714006 -326.708822 -326.707878 -326.742848  22.739 -1694.452513 -1706.309295 -1715.792839 -1579.056745
20241    gdb_20242               C1C2C3OC4C1C4C23       3.25519    3.183180    2.563780   1.3563   64.93 -0.2186  0.0858  0.3044   643.7572  0.134523 -346.590211 -346.585158 -346.584214 -346.618983  22.155 -1629.040974 -1640.091408 -1648.981955 -1520.338845
20242    gdb_20243               O1C2C3OC4C1C4C23       3.35822    3.335110    2.669070   1.8071   57.55 -0.2057  0.0772  0.2829   600.8141  0.110117 -382.498798 -382.493994 -382.493050 -382.527407  20.748 -1435.345261 -1444.774212 -1452.478767 -1339.655786
20243    gdb_20244            C1C2C3C4C(C=C13)N24       4.07275    3.058510    2.517860   0.7841   69.63 -0.2110 -0.0334  0.1776   615.8262  0.121100 -325.403235 -325.398179 -325.397235 -325.431850  22.122 -1499.783533 -1509.943531 -1518.241083 -1397.616283
20244    gdb_20245              C1C2C3C4C=C1C2C34       4.01795    2.970610    2.450470   1.3983   72.83 -0.1939 -0.0168  0.1771   639.3240  0.132961 -309.364012 -309.358906 -309.357962 -309.392647  22.811 -1623.774919 -1634.792722 -1643.683269 -1515.242845
20245    gdb_20246              C1C2C3C4C=C1C2N34       4.13095    3.034930    2.476540   2.0777   68.87 -0.2074 -0.0316  0.1758   618.6837  0.121361 -325.406725 -325.401739 -325.400794 -325.435317  21.808 -1501.973539 -1512.177463 -1520.474387 -1399.791856
20246    gdb_20247              C1N2C3C4C=C1C2C34       4.04152    3.129030    2.536800   1.3175   69.82 -0.1966 -0.0152  0.1814   611.6733  0.121160 -325.404140 -325.398973 -325.398029 -325.432823  22.389 -1500.351429 -1510.441773 -1518.739325 -1398.226849
20247    gdb_20248              O1C2C3C4N=C1C2C34       4.18251    3.174320    2.562650   3.7553   59.71 -0.2116 -0.0569  0.1547   578.4119  0.096226 -361.323465 -361.318583 -361.317639 -361.351977  21.089 -1313.393907 -1321.885359 -1328.996919 -1224.276962
20248    gdb_20249               C1C2C3C2C2C1OC32       3.60686    3.041850    2.427720   1.8568   65.44 -0.2340  0.0752  0.3092   646.4239  0.134063 -346.558466 -346.553449 -346.552504 -346.587190  22.075 -1609.120701 -1620.193725 -1629.083645 -1500.388452
20249    gdb_20250             C1C2C3C4C(CN13)N24       3.66103    3.125560    2.481600   0.4934   66.05 -0.2075  0.0673  0.2747   637.1784  0.134516 -342.700778 -342.695714 -342.694770 -342.729530  21.959 -1537.547652 -1548.590556 -1557.481103 -1428.472783
20250    gdb_20251               C1C2C3C4OC1C4N23       3.69227    3.113660    2.455640   0.4929   61.58 -0.2392  0.0556  0.2948   625.3126  0.122369 -362.600668 -362.595740 -362.594796 -362.629361  21.210 -1486.998665 -1497.238357 -1505.535908 -1384.624336
20251    gdb_20252               C1C2CC3C4C1C2N34       3.55279    3.018720    2.360140   1.6889   69.02 -0.2235  0.0786  0.3021   668.8321  0.146502 -326.677584 -326.672396 -326.671451 -326.706440  22.727 -1671.597380 -1683.451652 -1692.934568 -1556.210397
20252    gdb_20253               C1C2CC3C4C2C1N34       3.53443    3.021220    2.399560   1.8110   69.45 -0.2185  0.0819  0.3004   666.1296  0.146228 -326.670795 -326.665586 -326.664642 -326.699648  22.865 -1667.337221 -1679.178316 -1688.661860 -1551.948356
20253    gdb_20254               C1C2CC3C4C3C2C14       3.47141    2.946290    2.332740   0.2135   73.10 -0.2376  0.0924  0.3300   690.6344  0.158004 -310.633012 -310.627719 -310.626775 -310.661909  23.647 -1792.232220 -1804.909784 -1814.986324 -1670.493591
20254    gdb_20255               C1C2CC3C4C3N1C24       3.51992    3.085510    2.411870   1.5342   69.38 -0.2056  0.0799  0.2854   662.3392  0.146455 -326.667242 -326.662103 -326.661158 -326.696037  22.656 -1665.107682 -1676.992702 -1686.475618 -1549.682421
20255    gdb_20256               C1C2CC3C4C3N2C14       3.57726    3.043130    2.390310   1.5607   69.37 -0.2191  0.0856  0.3047   665.1909  0.146413 -326.672284 -326.667101 -326.666157 -326.701129  22.737 -1668.271582 -1680.128992 -1689.612536 -1552.877697
20256    gdb_20257               C1C2CN3C4C3C2C14       3.62843    2.962270    2.401350   1.4235   69.46 -0.2309  0.0819  0.3128   665.2597  0.146225 -326.671018 -326.665849 -326.664905 -326.699847  22.741 -1667.477156 -1679.343351 -1688.826894 -1552.073230
20257    gdb_20258             C1C2OC3C4C(C23)N14       3.75558    3.069380    2.501870   1.7812   61.90 -0.2238  0.0625  0.2863   621.4116  0.122161 -362.594273 -362.589371 -362.588426 -362.622936  21.200 -1482.985745 -1493.241752 -1501.538676 -1380.592591
20258    gdb_20259               C1C2OC3C4C3C2C14       3.61546    3.069520    2.438300   1.4369   65.67 -0.2247  0.0852  0.3099   645.0504  0.133753 -346.552179 -346.547121 -346.546177 -346.580922  22.260 -1605.175552 -1616.222848 -1625.113396 -1496.455225
20259    gdb_20260               C1C2OC3C4C3N1C24       3.66679    3.211440    2.514390   0.7175   62.03 -0.2054  0.0682  0.2736   618.1518  0.122076 -362.583991 -362.579071 -362.578127 -362.612647  21.317 -1476.533697 -1486.778409 -1495.075961 -1374.136151
20260    gdb_20261               C1C2C3C2C2OC3C12       4.03793    2.779690    2.436170   1.8822   65.13 -0.2365  0.0919  0.3284   645.3265  0.134664 -346.576507 -346.571639 -346.570695 -346.605114  21.669 -1620.441591 -1631.608114 -1640.498661 -1511.635923
20261    gdb_20262               C1C2C3C4C1C2CN34       4.02984    2.747370    2.480160   1.6653   69.15 -0.2350  0.1025  0.3375   658.0407  0.147153 -326.697403 -326.692455 -326.691510 -326.726040  22.096 -1684.033981 -1696.038855 -1705.521771 -1568.509574
20262    gdb_20263               C1C2C3C4CC2C1C34       3.90224    2.715160    2.414390   0.0648   73.14 -0.2541  0.1018  0.3559   682.1979  0.158803 -310.658685 -310.653613 -310.652669 -310.687383  23.030 -1808.342259 -1821.158502 -1831.235042 -1686.478756
20263    gdb_20264               C1C2C3C4CC2C1N34       4.00514    2.797350    2.473050   1.7078   69.49 -0.2318  0.1057  0.3375   657.5489  0.147085 -326.701159 -326.696189 -326.695245 -326.729804  22.167 -1686.390904 -1698.381974 -1707.865517 -1570.871518
20264    gdb_20265               C1C2C3C4OC2C1C34       4.04810    2.793210    2.514450   1.3514   65.13 -0.2371  0.0981  0.3352   638.9521  0.134798 -346.580471 -346.575667 -346.574723 -346.609016  21.501 -1622.929037 -1634.135720 -1643.026267 -1514.084463
20265    gdb_20266               C1C2C3OC2C2C3N12       4.16988    2.811290    2.499190   1.1729   61.25 -0.2253  0.0770  0.3023   621.9286  0.122851 -362.611505 -362.606749 -362.605805 -362.640055  20.800 -1493.798980 -1504.146603 -1512.444155 -1391.334918
20266    gdb_20267               O1C2C3C4OC2C1C34       4.19006    2.863530    2.538800   1.1311   57.40 -0.2500  0.0848  0.3348   602.3457  0.110602 -382.497571 -382.492989 -382.492045 -382.526013  20.086 -1434.575308 -1444.143565 -1451.848121 -1338.781039
20267    gdb_20268               C1C2C3CC4C2C1C34       4.32314    2.559660    2.317870   0.0542   73.83 -0.2582  0.0978  0.3561   690.7471  0.158111 -310.622578 -310.617472 -310.616528 -310.651310  23.046 -1785.684791 -1798.479700 -1808.556239 -1663.842624
20268    gdb_20269               C1C2C3C1N1C2CC31       4.44920    2.631760    2.390120   1.6500   70.09 -0.2224  0.0923  0.3147   664.7833  0.146446 -326.660327 -326.655309 -326.654365 -326.689007  22.267 -1660.768457 -1672.729406 -1682.212950 -1545.271033
20269    gdb_20270               C1C2C3CN4C2C1C34       4.44184    2.638750    2.376760   1.5530   69.76 -0.2223  0.0791  0.3014   664.5563  0.146562 -326.658506 -326.653519 -326.652575 -326.687171  22.157 -1659.625763 -1671.606165 -1681.089708 -1544.118926
20270    gdb_20271               C1C2C3OC4C2C1C34       4.48375    2.605460    2.373340   1.7369   65.76 -0.2371  0.0790  0.3161   650.9147  0.134142 -346.542499 -346.537635 -346.536690 -346.571111  21.555 -1599.101265 -1610.270298 -1619.160218 -1490.298734
20271    gdb_20272               C1C2C3OC4C2N1C34       4.61214    2.685110    2.434620   1.0792   61.88 -0.2303  0.0590  0.2893   625.1667  0.122472 -362.576272 -362.571530 -362.570586 -362.604812  20.674 -1471.689955 -1482.046364 -1490.343915 -1369.219618
20272    gdb_20273               O1C2C3OC4C2C1C34       4.65183    2.651850    2.433810   1.3306   57.76 -0.2289  0.0650  0.2939   611.4725  0.110078 -382.458824 -382.454198 -382.453254 -382.487313  20.096 -1410.261217 -1419.801863 -1427.506419 -1314.496441
20273    gdb_20274               C1C2C1C1C3CC1C23       5.17234    2.062080    1.987280   0.2104   74.30 -0.2492  0.1051  0.3543   753.9448  0.157432 -310.607339 -310.601896 -310.600952 -310.636392  24.108 -1776.122181 -1788.705619 -1798.782159 -1654.481444
20274    gdb_20275               C1C2C1C1C3CN1C23       5.31431    2.117360    2.043000   1.5368   70.60 -0.2204  0.0921  0.3125   726.6648  0.145734 -326.637322 -326.631971 -326.631027 -326.666315  23.381 -1646.332612 -1658.084601 -1667.568144 -1531.031599
20275    gdb_20276               C1C2C1C1C3OC1C23       5.34839    2.077000    1.985690   2.1190   66.29 -0.2293  0.0881  0.3173   718.3373  0.132858 -346.517376 -346.512060 -346.511116 -346.546397  23.056 -1583.336356 -1594.221755 -1603.112303 -1474.790477
20276    gdb_20277               C1C2C1N1C3CC1C23       5.29777    2.145450    2.058280   1.4525   70.73 -0.2240  0.0976  0.3216   722.9554  0.145326 -326.636249 -326.630887 -326.629943 -326.665229  23.543 -1645.659295 -1657.404381 -1666.887925 -1530.350124
20277    gdb_20278               C1C2C3C4CC3C4N12       5.32085    2.122620    2.052380   1.4077   70.68 -0.2287  0.0950  0.3237   723.9425  0.145828 -326.647412 -326.642123 -326.641179 -326.676360  23.142 -1652.664178 -1664.455072 -1673.938616 -1537.334927
20278    gdb_20279               C1C2C3C4NC4C2N13       5.38668    2.153500    2.074900   3.0642   67.61 -0.2124  0.0698  0.2822   704.6935  0.134040 -342.668571 -342.663357 -342.662412 -342.697486  22.591 -1517.337470 -1528.286247 -1537.176167 -1408.364884
20279    gdb_20280               C1C2C3C4OC3C4N12       5.50381    2.138670    2.049810   1.7286   62.79 -0.2290  0.0748  0.3038   688.8369  0.121133 -362.555428 -362.550258 -362.549314 -362.584345  22.123 -1458.610158 -1468.697992 -1476.995544 -1356.376391
20280    gdb_20281               C1C2C3C4OC4C2C13       5.29153    2.126390    2.036990   1.8812   66.51 -0.2515  0.0769  0.3284   709.7307  0.133276 -346.529128 -346.523921 -346.522977 -346.558071  22.532 -1590.710842 -1601.664639 -1610.555187 -1482.116017
20281    gdb_20282               C1C2C3C4OC4C2N13       5.42780    2.180280    2.095310   3.3030   63.28 -0.2284  0.0644  0.2928   684.8980  0.121331 -362.550717 -362.545606 -362.544661 -362.579592  21.811 -1455.653963 -1465.778820 -1474.075744 -1353.393841
20282    gdb_20283               N1C2C1C1C3OC1C23       5.43539    2.120050    2.019740   3.0347   62.82 -0.2301  0.0772  0.3072   693.5710  0.121456 -362.556557 -362.551390 -362.550446 -362.585490  22.210 -1459.318615 -1469.408332 -1477.705884 -1357.094889
20283    gdb_20284               O1C2C1C1C3OC1C23       5.48185    2.141810    2.034690   1.9829   58.65 -0.2395  0.0617  0.3012   674.6645  0.108636 -382.437912 -382.432834 -382.431890 -382.466818  21.484 -1397.138748 -1406.395761 -1414.100317 -1301.635644
20284    gdb_20285             C12C3C1C1C3C3C2N13       4.17959    3.087760    2.835040   1.9082   64.44 -0.2188  0.0671  0.2859   589.1626  0.122591 -325.449064 -325.444513 -325.443569 -325.477312  20.492 -1528.541643 -1539.018533 -1547.316085 -1426.144097
20285    gdb_20286             C12C3C1N1C4C1C3C24       4.15945    3.106360    2.891160   1.6072   64.79 -0.2388  0.0691  0.3079   585.8616  0.122474 -325.448120 -325.443597 -325.442653 -325.476346  20.388 -1527.949274 -1538.443735 -1546.741287 -1425.537923
20286    gdb_20287             C12C3C4C3C3C1C2C43       4.07875    3.015730    2.781130   0.0193   68.51 -0.2414  0.0835  0.3249   610.9598  0.134143 -309.406376 -309.401725 -309.400781 -309.434667  21.402 -1650.358710 -1661.662030 -1670.552577 -1541.610773
20287    gdb_20288             C12C3C4C3N3C1C2C43       4.19490    3.134810    2.870040   1.5676   64.81 -0.2266  0.0718  0.2984   585.2679  0.122540 -325.445127 -325.440608 -325.439663 -325.473346  20.401 -1526.071140 -1536.568111 -1544.865035 -1423.655396
20288    gdb_20289           C12C3C4C5C(C1N25)N34       4.28266    3.154940    2.892420   0.1204   60.62 -0.2128  0.0476  0.2604   567.9210  0.110887 -341.489485 -341.485028 -341.484084 -341.517694  19.627 -1405.302013 -1414.948709 -1422.653264 -1309.257368
20289    gdb_20290                 C1CC1C1C2CC1C2       4.98320    1.464950    1.385030   0.1510   78.78 -0.2685  0.0951  0.3636   984.0107  0.179144 -311.798674 -311.791708 -311.790763 -311.830129  28.007 -1895.843996 -1909.248843 -1920.510747 -1762.339574
20290    gdb_20291                 C1CC1C1C2CC1O2       5.15403    1.456940    1.372300   2.0851   71.03 -0.2326  0.0810  0.3136   952.5112  0.154502 -347.710107 -347.703237 -347.702293 -347.741494  27.027 -1703.934174 -1715.621529 -1725.698068 -1583.502019
20291    gdb_20292                 C1CN1C1C2CC1C2       5.11764    1.544110    1.450690   1.0887   75.90 -0.2218  0.0943  0.3161   935.3111  0.167387 -327.833917 -327.827147 -327.826203 -327.865008  27.097 -1769.355124 -1781.993783 -1792.663319 -1641.999663
20292    gdb_20293                 C1CN1C1C2CC1O2       5.30034    1.532720    1.433980   2.0923   68.26 -0.2313  0.0766  0.3079   905.7693  0.142570 -363.745157 -363.738410 -363.737465 -363.776519  26.155 -1577.324193 -1588.199551 -1597.682467 -1463.253724
20293    gdb_20294                 C1NC1C1C2CN1C2       5.14928    1.553440    1.493560   2.4543   72.47 -0.2213  0.0711  0.2924   908.8882  0.156698 -343.863324 -343.856709 -343.855765 -343.894386  26.097 -1639.204110 -1651.050853 -1661.127392 -1518.207825
20294    gdb_20295                 C1OC1C1C2CC1C2       5.15357    1.525880    1.455100   1.6084   71.92 -0.2621  0.0959  0.3580   920.3955  0.155353 -347.722087 -347.715401 -347.714457 -347.753406  26.159 -1711.451731 -1723.254548 -1733.331088 -1590.976906
20295    gdb_20296                 C1OC1C1C2CC1O2       5.32052    1.520890    1.447300   1.8021   64.26 -0.2383  0.0840  0.3222   886.6961  0.130693 -383.633412 -383.626837 -383.625892 -383.664633  25.175 -1519.474138 -1529.568875 -1538.458795 -1412.052755
20296    gdb_20297                 C1OC1C1C2CN1C2       5.22766    1.582480    1.528490   1.8492   68.54 -0.2301  0.0816  0.3117   878.9237  0.143921 -363.746397 -363.739900 -363.738956 -363.777332  25.299 -1578.102304 -1589.134540 -1598.618083 -1463.763889
20297    gdb_20298                 C1CC1C1C2CCC12       4.60553    1.347650    1.315800   0.2193   79.06 -0.2446  0.0923  0.3369  1042.3457  0.178701 -311.822176 -311.814828 -311.813884 -311.854119  29.010 -1910.591713 -1923.756851 -1935.019383 -1777.393515
20298    gdb_20299                 C1CC1C1C2COC12       4.85616    1.369930    1.342780   1.5612   71.78 -0.2295  0.0802  0.3097   993.2737  0.154613 -347.737471 -347.730379 -347.729435 -347.769243  27.397 -1721.105330 -1732.653378 -1742.729917 -1600.914766
20299    gdb_20300                 C1CN1C1C2CCC12       4.62684    1.470420    1.432580   1.0498   76.26 -0.2332  0.0893  0.3225   969.3212  0.166859 -327.858997 -327.851848 -327.850904 -327.890523  27.947 -1785.093050 -1797.493883 -1808.163418 -1658.010555
20300    gdb_20301                 C1CN1C1C2COC12       4.57413    1.712280    1.556340   1.2039   67.88 -0.2124  0.0717  0.2840   864.5796  0.142736 -363.767900 -363.760935 -363.759991 -363.799961  26.453 -1591.595630 -1602.334191 -1611.817735 -1477.963790
20301    gdb_20302                 C1NC1C1C2CCN12       4.14723    1.718670    1.584270   2.5294   70.95 -0.2182  0.0690  0.2873   880.6339  0.156040 -343.895816 -343.888773 -343.887829 -343.927434  27.134 -1659.593133 -1671.171301 -1681.247841 -1538.945742
20302    gdb_20303                 C1OC1C1C2CCC12       4.82343    1.352760    1.325330   1.9614   71.80 -0.2503  0.0877  0.3380   998.6737  0.154767 -347.744550 -347.737444 -347.736500 -347.776347  27.277 -1725.547466 -1737.086729 -1747.163269 -1605.372590
20303    gdb_20304                 C1OC1C1C2CCN12       4.14150    1.795120    1.650420   1.1861   67.15 -0.2264  0.0853  0.3117   842.3920  0.143271 -363.778876 -363.771986 -363.771041 -363.810132  26.327 -1598.483169 -1609.268793 -1618.751709 -1484.346184
20304    gdb_20305                 C1OC1C1C2COC12       5.12228    1.366600    1.345960   2.9081   64.48 -0.2405  0.0732  0.3138   953.0565  0.130646 -383.659199 -383.652352 -383.651407 -383.690804  25.677 -1535.655713 -1545.579767 -1554.469687 -1428.475293
20305    gdb_20306                    C#Cc1cncnn1       6.18977    1.630330    1.290440   2.6219   68.28 -0.2448 -0.0834  0.1614   852.5439  0.072888 -356.412569 -356.406345 -356.405401 -356.442996  22.771 -1208.774979 -1214.646581 -1220.572148 -1133.870485
20306    gdb_20307                    C#Cc1cnncn1       6.37139    1.599890    1.278780   3.0543   68.23 -0.2464 -0.0918  0.1546   856.9385  0.072978 -356.413133 -356.406914 -356.405970 -356.443578  22.691 -1209.128894 -1215.003634 -1220.929201 -1134.235695
20307    gdb_20308                    C#Cc1cnnnn1       6.46363    1.615260    1.292310   5.0748   64.57 -0.2632 -0.1085  0.1547   836.2555  0.059205 -372.405388 -372.399023 -372.398079 -372.436105  22.652 -1055.664666 -1060.558608 -1065.891180  -987.319523
20308    gdb_20309                    C#Cc1nccnn1       6.18431    1.663120    1.310650   2.2628   68.44 -0.2439 -0.0796  0.1643   845.1078  0.072759 -356.410498 -356.404288 -356.403344 -356.440909  22.763 -1207.475408 -1213.355795 -1219.281362 -1132.560874
20309    gdb_20310                    C#Cc1ncnnn1       6.51098    1.656560    1.320570   3.0856   63.87 -0.2618 -0.1052  0.1566   823.9384  0.060159 -372.434386 -372.428141 -372.427197 -372.464952  22.178 -1073.861172 -1078.830416 -1084.162987 -1005.421275
20310    gdb_20311                 C#CCc1ccn[nH]1       5.98925    1.388830    1.135220   2.5495   68.13 -0.2351  0.0260  0.2612   985.6551  0.108460 -341.572035 -341.564836 -341.563892 -341.604843  26.227 -1457.102881 -1465.028947 -1472.733503 -1363.944150
20311    gdb_20312                    C#CCc1ccno1       6.62243    1.299290    1.093440   2.7015   64.47 -0.2580 -0.0134  0.2446  1001.9968  0.095094 -361.423173 -361.416144 -361.415200 -361.455201  25.373 -1375.961575 -1383.105765 -1390.217324 -1289.050951
20312    gdb_20313                 C#CCc1cnn[nH]1       6.22982    1.379280    1.137110   4.6764   64.19 -0.2535  0.0029  0.2564   966.6649  0.096323 -357.607370 -357.600307 -357.599363 -357.640428  25.191 -1330.671740 -1337.793967 -1344.905527 -1244.047260
20313    gdb_20314                    C#CCc1cnno1       6.63815    1.314490    1.104620   3.7361   60.99 -0.2747 -0.0413  0.2334   976.9591  0.082517 -377.464262 -377.457256 -377.456311 -377.496170  24.957 -1253.141121 -1259.410563 -1265.928499 -1172.532569
20314    gdb_20315                 C#CCc1c[nH]nc1       5.88046    1.269440    1.115140   2.4792   67.91 -0.2399  0.0201  0.2600  1021.8909  0.108411 -341.568303 -341.561060 -341.560116 -341.601067  26.415 -1454.761017 -1462.659473 -1470.364029 -1361.574676
20315    gdb_20316                 C#CCc1c[nH]nn1       6.48046    1.318370    1.102860   3.7241   63.87 -0.2549 -0.0032  0.2518   991.9180  0.096168 -357.608443 -357.601395 -357.600451 -357.640612  25.440 -1331.345057 -1338.476697 -1345.588256 -1244.162722
20316    gdb_20317                    C#CCc1cnoc1       5.86887    1.268510    1.121140   2.9233   64.05 -0.2614 -0.0148  0.2466  1004.9908  0.095270 -361.418006 -361.410974 -361.410029 -361.450327  25.310 -1372.719236 -1379.861543 -1386.972475 -1285.992472
20317    gdb_20318                    C#CCc1conn1       6.43796    1.321000    1.103470   3.3093   60.33 -0.2727 -0.0422  0.2305   977.6816  0.082643 -377.462779 -377.455820 -377.454876 -377.494697  24.838 -1252.210525 -1258.509460 -1265.028024 -1171.608249
20318    gdb_20319                 C#CCc1[nH]ncn1       6.23685    1.410500    1.158470   2.8056   63.47 -0.2603  0.0109  0.2712   955.0950  0.097105 -357.636682 -357.629730 -357.628786 -357.668656  24.953 -1349.065284 -1356.257165 -1363.368724 -1261.760584
20319    gdb_20320                    C#CCc1ncno1       6.01970    1.363800    1.216650   1.5738   60.35 -0.2808 -0.0310  0.2497   940.8601  0.083719 -377.485798 -377.478915 -377.477971 -377.518127  24.148 -1266.655154 -1273.001780 -1279.520344 -1186.310785
20320    gdb_20321                 C#CCc1cc[nH]n1       6.07107    1.300560    1.119840   2.2990   68.03 -0.2451  0.0200  0.2651  1011.9326  0.108264 -341.571974 -341.564767 -341.563822 -341.604303  26.522 -1457.064603 -1464.985649 -1472.689577 -1363.605295
20321    gdb_20322                 C#CCc1nc[nH]n1       5.84204    1.314910    1.215360   2.9342   63.93 -0.2586  0.0044  0.2630   967.5771  0.096905 -357.633539 -357.626532 -357.625588 -357.665662  25.199 -1347.093023 -1354.250391 -1361.361950 -1259.881822
20322    gdb_20323                 C#CCc1cn[nH]n1       6.38838    1.328970    1.110520   0.4378   63.53 -0.2615 -0.0082  0.2533   987.6661  0.096816 -357.613139 -357.606068 -357.605124 -357.646475  25.175 -1334.291839 -1341.409047 -1348.520606 -1247.841807
20323    gdb_20324                    C#CCc1ccon1       6.04094    1.297050    1.134090   2.5771   64.22 -0.2669 -0.0137  0.2532   993.0118  0.095161 -361.421908 -361.414905 -361.413961 -361.453980  25.404 -1375.167776 -1382.328281 -1389.439840 -1288.284762
20324    gdb_20325                    C#CCc1ncon1       5.97147    1.322680    1.206650   1.0164   60.10 -0.2732 -0.0308  0.2424   951.8307  0.083762 -377.485036 -377.478210 -377.477266 -377.516876  24.188 -1266.176993 -1272.559387 -1279.077950 -1185.525771
20325    gdb_20326                    C#CCc1cnon1       6.10277    1.316290    1.136380   3.3504   60.33 -0.2840 -0.0486  0.2354   971.0946  0.083062 -377.445270 -377.438374 -377.437430 -377.477459  24.454 -1241.223470 -1247.561938 -1254.080502 -1160.791249
20326    gdb_20327                    C#CCc1nnon1       5.97085    1.329060    1.214100   2.4383   57.12 -0.2857 -0.0760  0.2096   933.8820  0.070660 -393.487631 -393.480808 -393.479863 -393.519619  23.834 -1119.201207 -1124.696303 -1130.621243 -1045.020231
20327    gdb_20328                    C#CCn1cccn1       6.27661    1.371150    1.159670   2.0681   68.78 -0.2416  0.0190  0.2606   979.7917  0.108232 -341.563058 -341.555971 -341.555026 -341.595203  25.789 -1451.469733 -1459.466080 -1467.170008 -1357.894963
20328    gdb_20329                    C#CCn1ccnn1       6.35594    1.356080    1.181770   4.3251   64.82 -0.2610 -0.0044  0.2566   958.1682  0.096138 -357.599191 -357.592238 -357.591294 -357.631332  24.834 -1325.539344 -1332.730597 -1339.842157 -1238.339438
20329    gdb_20330                    C#CCn1cncn1       6.53563    1.398060    1.159960   3.1557   63.95 -0.2657  0.0056  0.2713   953.7118  0.096902 -357.624612 -357.617637 -357.616693 -357.657387  24.504 -1341.491250 -1348.668698 -1355.780258 -1254.689185
20330    gdb_20331                    C#CCn1cnnc1       5.72733    1.299690    1.251230   5.7189   63.67 -0.2529  0.0038  0.2568   955.7094  0.096243 -357.611583 -357.604529 -357.603585 -357.644633  24.877 -1333.315435 -1340.443310 -1347.554870 -1246.685935
20331    gdb_20332                    C#CCn1cnnn1       6.65469    1.383960    1.168990   5.7535   60.31 -0.2846 -0.0196  0.2650   936.5708  0.084128 -373.639571 -373.632696 -373.631751 -373.672011  23.859 -1202.273986 -1208.625005 -1215.142941 -1121.639080
20332    gdb_20333                    C#CCn1nccn1       5.66266    1.366610    1.308170   0.1699   64.91 -0.2654 -0.0087  0.2567   932.4480  0.096729 -357.605209 -357.598284 -357.597340 -357.637458  24.573 -1329.315693 -1336.524517 -1343.636076 -1242.183558
20333    gdb_20334                    C#CCn1ncnn1       6.03442    1.370030    1.282500   2.6169   60.84 -0.2904 -0.0308  0.2596   917.6343  0.084639 -373.643687 -373.636910 -373.635965 -373.675689  23.607 -1204.856813 -1211.269328 -1217.787264 -1123.947058
20334    gdb_20335                    C#CCn1nnnn1       6.06217    1.357320    1.312250   4.6448   57.04 -0.3026 -0.0525  0.2500   897.7255  0.071758 -389.663797 -389.657054 -389.656109 -389.696109  22.987 -1068.871848 -1074.416517 -1080.341457  -994.533994
20335    gdb_20336               C1C2C1C1=CC=NN21       5.38993    2.166960    1.809770   2.8783   67.03 -0.2339  0.0009  0.2348   720.9435  0.110400 -341.531815 -341.526347 -341.525403 -341.561209  21.977 -1431.864469 -1440.876753 -1448.581309 -1336.563422
20336    gdb_20337               C1C2C1C1=CN=NN21       5.75653    2.108830    1.775220   5.1866   63.19 -0.2508 -0.0139  0.2369   712.1580  0.098123 -357.564652 -357.559234 -357.558290 -357.594114  21.221 -1303.865811 -1312.020290 -1319.131850 -1214.984808
20337    gdb_20338               C1C2C1C1=NC=NN21       5.48458    2.233050    1.875630   3.4658   61.89 -0.2553 -0.0165  0.2389   690.1667  0.098872 -357.589934 -357.584628 -357.583684 -357.619233  20.816 -1319.730493 -1327.955254 -1335.066813 -1230.747207
20338    gdb_20339             c1c2c([nH]n1)C=CC2       5.22559    2.097980    1.510860   2.4306   69.79 -0.2077 -0.0158  0.1920   780.8801  0.111409 -341.608880 -341.603205 -341.602261 -341.638391  22.782 -1480.223450 -1489.105840 -1496.810395 -1384.995822
20339    gdb_20340                c1c2c(on1)C=CC2       5.24912    2.126150    1.527440   3.8250   66.01 -0.2255 -0.0376  0.1879   762.6860  0.098136 -361.459305 -361.453808 -361.452864 -361.488745  21.761 -1398.634730 -1406.740264 -1413.851823 -1310.100113
20340    gdb_20341             c1c2c([nH]n1)CC=C2       5.23129    2.094050    1.509390   2.5955   68.89 -0.2050 -0.0021  0.2030   781.5451  0.111440 -341.607217 -341.601534 -341.600589 -341.636751  22.776 -1479.179903 -1488.057272 -1495.761200 -1383.966707
20341    gdb_20342                c1c2c(on1)CC=C2       5.26244    2.119970    1.525450   3.2067   64.87 -0.2225 -0.0215  0.2010   763.3916  0.098036 -361.456598 -361.451069 -361.450125 -361.486070  21.870 -1396.936063 -1405.021516 -1412.133076 -1308.421526
20342    gdb_20343                  c1cnn2c1C=CC2       5.19707    2.240550    1.581100   2.6004   70.33 -0.2161 -0.0260  0.1901   757.1159  0.111329 -341.613845 -341.608277 -341.607332 -341.643352  22.115 -1483.339032 -1492.288566 -1499.992494 -1388.108894
20343    gdb_20344                c1c2n(nn1)CC=C2       5.37952    2.229590    1.592020   5.0113   65.87 -0.2339 -0.0407  0.1932   737.6307  0.099273 -357.647659 -357.642231 -357.641287 -357.677080  21.158 -1355.953450 -1364.101655 -1371.213214 -1267.046720
20344    gdb_20345             c1c2c(n[nH]1)CC=C2       5.15508    2.135510    1.524170   1.6642   69.92 -0.2067 -0.0007  0.2060   776.4580  0.111229 -341.611251 -341.605560 -341.604616 -341.640732  22.989 -1481.711274 -1490.583624 -1498.288179 -1386.464820
20345    gdb_20346                c1c2c(no1)CC=C2       5.19136    2.132360    1.525730   3.1974   65.89 -0.2292 -0.0242  0.2049   762.2258  0.098213 -361.461549 -361.456082 -361.455138 -361.490936  21.825 -1400.042860 -1408.167219 -1415.278779 -1311.474985
20346    gdb_20347                c1nc2n(n1)CC=C2       5.29981    2.303180    1.621810   3.6692   64.88 -0.2367 -0.0402  0.1965   728.4790  0.099958 -357.674383 -357.668999 -357.668055 -357.703792  20.863 -1372.723001 -1380.898815 -1388.010375 -1283.808740
20347    gdb_20348             c1c2c(n[nH]1)C=CC2       5.14873    2.135950    1.523810   2.2808   69.74 -0.2130 -0.0041  0.2089   776.7685  0.111333 -341.611464 -341.605791 -341.604847 -341.640937  22.899 -1481.844933 -1490.728578 -1498.433134 -1386.593460
20348    gdb_20349                c1c2c(no1)C=CC2       5.18276    2.133770    1.525680   3.8107   65.55 -0.2463 -0.0308  0.2155   762.3892  0.098357 -361.461789 -361.456347 -361.455403 -361.491162  21.701 -1400.193462 -1408.333509 -1415.445068 -1311.616802
20349    gdb_20350                  c1cnn2c1CC=C2       5.19542    2.236260    1.578550   2.6845   69.88 -0.2185 -0.0145  0.2040   758.6824  0.111033 -341.612400 -341.606829 -341.605885 -341.641875  22.286 -1482.432282 -1491.379933 -1499.084488 -1387.182063
20350    gdb_20351                c1nc2n(n1)C=CC2       5.30559    2.297760    1.619390   3.2853   64.51 -0.2371 -0.0284  0.2087   729.7763  0.099499 -357.672327 -357.666914 -357.665970 -357.701719  21.142 -1371.432842 -1379.590459 -1386.702019 -1282.507914
20351    gdb_20352                c1c2n(nn1)C=CC2       5.37795    2.226140    1.589850   5.0975   65.38 -0.2447 -0.0335  0.2113   739.0266  0.098969 -357.645796 -357.640366 -357.639422 -357.675196  21.301 -1354.784401 -1362.931350 -1370.042910 -1265.864493
20352    gdb_20353                c1cn[nH]c1C2CC2       5.98516    1.414550    1.258340   2.8828   71.43 -0.2222  0.0232  0.2455   968.5683  0.133521 -342.793265 -342.786434 -342.785490 -342.824882  25.869 -1595.584077 -1605.518172 -1614.408720 -1488.307021
20353    gdb_20354                   c1cnoc1C2CC2       6.04428    1.470350    1.304100   3.0805   68.76 -0.2387 -0.0071  0.2316   931.7265  0.120437 -362.648945 -362.642349 -362.641404 -362.680236  24.739 -1517.292917 -1526.485924 -1534.782848 -1416.548857
20354    gdb_20355              c1c([nH]nn1)C2CC2       6.24069    1.379300    1.240280   5.0873   67.38 -0.2380  0.0062  0.2442   961.2041  0.121358 -358.829778 -358.823047 -358.822103 -358.862333  24.795 -1469.892142 -1478.999807 -1487.297359 -1369.581063
20355    gdb_20356                 c1c(onn1)C2CC2       6.30777    1.449650    1.299150   4.2985   65.42 -0.2550 -0.0339  0.2211   916.8470  0.107827 -378.691204 -378.684605 -378.683661 -378.722469  24.367 -1395.206648 -1403.508592 -1411.213148 -1300.823647
20356    gdb_20357              c1c(cn[nH]1)C2CC2       6.02834    1.363620    1.219550   2.2604   70.77 -0.2200  0.0265  0.2465   989.0660  0.133551 -342.791148 -342.784337 -342.783392 -342.822708  25.869 -1594.255640 -1604.202286 -1613.092206 -1486.942816
20357    gdb_20358              c1c(nn[nH]1)C2CC2       6.21613    1.387040    1.245940   4.0975   67.09 -0.2362  0.0009  0.2371   960.3198  0.121258 -358.829751 -358.823068 -358.822123 -358.861530  24.890 -1469.875199 -1479.012985 -1487.309909 -1369.077173
20358    gdb_20359                 c1c(con1)C2CC2       5.96918    1.378710    1.201200   3.3238   66.15 -0.2497 -0.0085  0.2412   977.5886  0.120417 -362.640928 -362.634270 -362.633326 -362.672722  24.710 -1512.262177 -1521.416278 -1529.713830 -1411.833754
20359    gdb_20360                 c1c(nno1)C2CC2       6.07600    1.410660    1.237170   3.8487   63.07 -0.2591 -0.0363  0.2228   945.2922  0.107721 -378.684759 -378.678112 -378.677168 -378.716803  24.304 -1391.162353 -1399.434176 -1407.138732 -1297.268181
20360    gdb_20361              c1nc([nH]n1)C2CC2       6.25108    1.443880    1.292050   3.1104   67.11 -0.2427  0.0150  0.2577   934.9114  0.122313 -358.860928 -358.854335 -358.853391 -358.892344  24.456 -1489.439047 -1498.633309 -1506.930861 -1388.413236
20361    gdb_20362                 c1nc(on1)C2CC2       6.22067    1.505790    1.339900   2.2717   63.92 -0.2686 -0.0217  0.2469   898.9683  0.109039 -378.714664 -378.708237 -378.707293 -378.745850  23.545 -1409.928009 -1418.337885 -1426.042440 -1315.495435
20362    gdb_20363                c1c[nH]nc1C2CC2       6.00792    1.400910    1.248300   1.8377   71.02 -0.2258  0.0282  0.2540   974.6700  0.133417 -342.794494 -342.787710 -342.786766 -342.825833  25.976 -1596.355286 -1606.318874 -1615.209421 -1488.903782
20363    gdb_20364              c1[nH]nc(n1)C2CC2       6.15801    1.459610    1.300860   2.2510   66.77 -0.2395  0.0098  0.2492   932.5742  0.122061 -358.858735 -358.852111 -358.851167 -358.890354  24.595 -1488.062920 -1497.237729 -1505.535281 -1387.164493
20364    gdb_20365              c1c(n[nH]n1)C2CC2       6.17701    1.403820    1.257700   0.6871   66.79 -0.2428  0.0010  0.2438   952.8615  0.122036 -358.836233 -358.829616 -358.828672 -358.867637  24.633 -1473.942712 -1483.121914 -1491.419466 -1372.909371
20365    gdb_20366                C1CC1c2n[nH]nn2       6.31099    1.471330    1.316800   1.7930   63.34 -0.2627 -0.0230  0.2397   908.0222  0.109943 -374.878651 -374.872216 -374.871272 -374.909862  23.567 -1351.956218 -1360.360446 -1368.065001 -1257.179141
20366    gdb_20367                   c1conc1C2CC2       6.09551    1.399010    1.250370   2.9905   67.12 -0.2564 -0.0052  0.2512   958.1348  0.120382 -362.645686 -362.639118 -362.638174 -362.676846  24.826 -1515.247865 -1524.458442 -1532.755993 -1414.421601
20367    gdb_20368                 c1nc(no1)C2CC2       6.27493    1.450310    1.298270   0.9117   62.90 -0.2686 -0.0245  0.2440   920.0091  0.108924 -378.711028 -378.704540 -378.703595 -378.742909  23.577 -1407.646387 -1416.017984 -1423.721912 -1313.649931
20368    gdb_20369                 c1c(non1)C2CC2       6.16221    1.404340    1.257320   4.1018   63.34 -0.2764 -0.0401  0.2362   938.8766  0.108292 -378.669807 -378.663344 -378.662400 -378.701012  23.892 -1381.779838 -1390.167123 -1397.871679 -1287.359186
20369    gdb_20370                   C1CC1c2nnon2       6.39112    1.439710    1.294580   3.2013   59.92 -0.2877 -0.0685  0.2191   907.1051  0.095889 -394.715088 -394.708645 -394.707701 -394.746745  23.195 -1261.589902 -1269.100557 -1276.212116 -1173.830258
20370    gdb_20371                 c1cnn(c1)C2CC2       6.03749    1.477150    1.311550   2.3282   71.41 -0.2309  0.0227  0.2536   941.8638  0.133049 -342.785378 -342.778688 -342.777744 -342.817058  25.397 -1590.634914 -1600.657487 -1609.548035 -1483.397391
20371    gdb_20372                 c1cn(nn1)C2CC2       6.27713    1.471140    1.317600   4.6961   67.31 -0.2534  0.0009  0.2543   921.6501  0.121022 -358.822433 -358.815903 -358.814959 -358.853780  24.416 -1465.283088 -1474.516883 -1482.814435 -1364.213979
20372    gdb_20373                 c1ncn(n1)C2CC2       6.22578    1.482090    1.324050   3.4169   66.45 -0.2527  0.0074  0.2601   918.3321  0.121720 -358.846983 -358.840397 -358.839453 -358.880003  24.086 -1480.688434 -1489.887089 -1498.184640 -1380.669147
20373    gdb_20374                   c1nncn1C2CC2       6.24430    1.448570    1.298030   6.1553   65.91 -0.2480  0.0159  0.2640   928.3132  0.121212 -358.835303 -358.828691 -358.827747 -358.867214  24.414 -1473.359129 -1482.541468 -1490.839020 -1372.643935
20374    gdb_20375                   c1nnnn1C2CC2       6.40044    1.475470    1.326360   6.0818   62.80 -0.2803 -0.0144  0.2659   901.3742  0.108988 -374.863311 -374.856850 -374.855906 -374.895059  23.439 -1342.330230 -1350.718143 -1358.422698 -1247.890125
20375    gdb_20376                 c1cnn(n1)C2CC2       6.15693    1.546990    1.371470   0.6284   68.03 -0.2449 -0.0011  0.2438   898.2333  0.121665 -358.831783 -358.825301 -358.824357 -358.863247  24.071 -1471.150297 -1480.414213 -1488.711764 -1370.154606
20376    gdb_20377                 c1nnn(n1)C2CC2       6.33997    1.550320    1.382800   2.8949   63.68 -0.2745 -0.0241  0.2504   877.1863  0.109525 -374.870548 -374.864151 -374.863207 -374.902376  23.127 -1346.871512 -1355.299586 -1363.004141 -1252.481609
20377    gdb_20378                   C1CC1n2nnnn2       6.52637    1.542630    1.385230   5.1546   59.94 -0.3039 -0.0448  0.2591   860.6360  0.096762 -390.892123 -390.885831 -390.884887 -390.923536  22.462 -1211.805848 -1219.410629 -1226.522189 -1123.532902
20378    gdb_20379              c1c2c([nH]n1)CCC2       4.71015    1.977880    1.437690   2.6470   70.05 -0.2202  0.0276  0.2478   845.3569  0.135469 -342.814666 -342.808471 -342.807527 -342.844921  24.250 -1609.013397 -1619.346588 -1628.237135 -1500.881674
20379    gdb_20380                 c1c2c(on1)CCC2       4.72852    2.001280    1.449760   3.5441   66.41 -0.2388 -0.0055  0.2333   827.7506  0.122199 -362.665741 -362.659688 -362.658744 -362.696014  23.287 -1527.832558 -1537.366302 -1545.663854 -1426.449694
20380    gdb_20381              C1Cc2c(nn[nH]2)C1       4.75132    2.033250    1.469290   4.6739   66.33 -0.2358  0.0024  0.2382   817.3940  0.123179 -358.850146 -358.844081 -358.843137 -358.880370  23.369 -1482.673245 -1492.198832 -1500.496383 -1380.899443
20381    gdb_20382                 C1Cc2c(onn2)C1       4.68697    2.054800    1.472910   4.2979   63.62 -0.2477 -0.0362  0.2115   803.2608  0.108910 -378.708335 -378.701988 -378.701044 -378.738885  23.601 -1405.956505 -1414.416581 -1422.121137 -1311.124835
20382    gdb_20383              c1c2c([nH]n1)CCN2       4.88088    2.030310    1.471450   2.9775   66.86 -0.1855  0.0269  0.2124   812.6564  0.124074 -358.848036 -358.841952 -358.841008 -358.878099  23.806 -1481.349201 -1490.862865 -1499.160417 -1379.474370
20383    gdb_20384                 c1c2c(on1)CCN2       4.89358    2.054280    1.483250   3.8789   63.31 -0.2031 -0.0067  0.1964   795.4118  0.110815 -378.697632 -378.691723 -378.690779 -378.727672  22.767 -1399.240276 -1407.975201 -1415.679757 -1304.088576
20384    gdb_20385                C1CNc2c1[nH]nn2       4.93597    2.094120    1.509040   4.9354   63.23 -0.1991  0.0021  0.2012   783.5134  0.111865 -374.885544 -374.879624 -374.878679 -374.915515  22.848 -1356.281637 -1365.009033 -1372.712961 -1260.726449
20385    gdb_20386                   C1CNc2c1onn2       4.89564    2.117400    1.515300   4.7871   60.25 -0.2135 -0.0370  0.1765   768.5863  0.097957 -394.740159 -394.734180 -394.733235 -394.770258  22.624 -1277.322180 -1285.123999 -1292.234931 -1188.584877
20386    gdb_20387              c1c2c([nH]n1)NCC2       4.88224    2.032580    1.470510   3.2791   66.77 -0.1895  0.0413  0.2309   813.2191  0.124014 -358.851348 -358.845203 -358.844259 -358.881495  23.930 -1483.427511 -1492.902897 -1501.200448 -1381.605391
20387    gdb_20388                C1CNc2c1nn[nH]2       4.91822    2.090460    1.502770   5.2269   63.41 -0.2036  0.0139  0.2176   785.5654  0.111586 -374.885692 -374.879689 -374.878745 -374.915759  23.140 -1356.374509 -1365.049821 -1372.754376 -1260.879562
20388    gdb_20389                 c1c2c(on1)NCC2       4.90468    2.064350    1.488240   4.1989   63.64 -0.2036  0.0109  0.2145   793.9513  0.110820 -378.706255 -378.700313 -378.699368 -378.736277  22.941 -1404.651286 -1413.365504 -1421.069432 -1309.488291
20389    gdb_20390               C1CC2=C(N1)ON=N2       3.53544    1.917550    1.268880   4.8016   67.01 -0.2230 -0.0574  0.1655   883.0710  0.097093 -394.797191 -394.790161 -394.789217 -394.828855  24.923 -1313.110273 -1320.252581 -1327.364140 -1225.355022
20390    gdb_20391              c1c2c([nH]n1)OCC2       4.94626    2.073880    1.490080   2.5939   62.42 -0.2026  0.0394  0.2420   791.2009  0.111218 -378.727796 -378.721655 -378.720711 -378.758415  23.018 -1418.168457 -1426.757801 -1434.462356 -1323.380085
20391    gdb_20392                C1COc2c1nn[nH]2       4.97202    2.130810    1.519980   4.1430   59.09 -0.2178  0.0093  0.2271   764.7559  0.098699 -394.760115 -394.754041 -394.753097 -394.791335  22.235 -1289.844750 -1297.586956 -1304.698515 -1201.810884
20392    gdb_20393              c1c2c([nH]n1)CCO2       4.94301    2.068020    1.489520   3.5100   62.88 -0.2005  0.0200  0.2205   790.9670  0.111207 -378.722958 -378.716905 -378.715961 -378.753218  22.978 -1415.132569 -1423.777133 -1431.481688 -1320.118921
20393    gdb_20394                 c1c2c(on1)CCO2       4.94789    2.090810    1.499420   3.3643   59.45 -0.2181 -0.0138  0.2043   774.5867  0.097870 -398.571223 -398.565302 -398.564358 -398.601674  21.969 -1332.188429 -1340.027272 -1347.138831 -1244.032200
20394    gdb_20395                C1COc2c1[nH]nn2       5.00088    2.135850    1.528140   5.8562   59.20 -0.2167 -0.0063  0.2104   762.2604  0.099044 -394.759431 -394.753524 -394.752580 -394.789735  21.935 -1289.415533 -1297.262533 -1304.374093 -1200.806870
20395    gdb_20396                   C1COc2c1onn2       4.95031    2.159030    1.533700   4.9059   56.41 -0.2296 -0.0455  0.1841   747.7041  0.085006 -414.612893 -414.606887 -414.605943 -414.643519  21.817 -1209.732558 -1216.628882 -1223.147445 -1128.063517
20396    gdb_20397                 c1c2c(on1)OCC2       4.96354    2.107260    1.507150   4.5481   59.10 -0.2207  0.0051  0.2258   772.8169  0.098081 -398.580733 -398.574737 -398.573792 -398.611803  21.901 -1338.156040 -1345.947819 -1353.058751 -1250.388239
20397    gdb_20398               C1CC2=C(O1)ON=N2       3.63141    1.926920    1.282810   4.8425   62.52 -0.2401 -0.0715  0.1686   861.4272  0.084602 -414.673324 -414.666497 -414.665552 -414.705013  23.594 -1247.653554 -1254.034693 -1260.552629 -1166.651555
20398    gdb_20399              c1c2c(n[nH]1)CCC2       4.66275    2.011670    1.454150   1.9435   70.23 -0.2274  0.0229  0.2502   839.3617  0.135215 -342.816915 -342.810749 -342.809805 -342.847045  24.459 -1610.424665 -1620.776053 -1629.666601 -1502.214503
20399    gdb_20400              c1c2c(n[nH]1)NCC2       4.84236    2.071570    1.490560   2.1065   67.01 -0.1899  0.0309  0.2209   806.1635  0.123709 -358.857767 -358.851584 -358.850640 -358.887829  24.266 -1487.455491 -1496.907032 -1505.204583 -1385.580033
20400    gdb_20401              c1c2c(n[nH]1)OCC2       4.90934    2.112000    1.508130   3.4194   62.73 -0.2097  0.0231  0.2328   785.0717  0.111075 -378.733320 -378.727199 -378.726255 -378.763674  23.181 -1421.634817 -1430.236711 -1437.941266 -1326.680155
20401    gdb_20402                 c1c2c(no1)CCC2       4.69753    2.007130    1.456900   3.4809   66.13 -0.2506 -0.0088  0.2417   824.3653  0.122099 -362.667766 -362.661806 -362.660862 -362.697805  23.389 -1529.103264 -1538.695366 -1546.992918 -1427.573562
20402    gdb_20403                 c1c2c(no1)NCC2       4.88890    2.064440    1.490510   4.0836   63.09 -0.2207  0.0040  0.2248   792.2293  0.110881 -378.710798 -378.704930 -378.703986 -378.740677  22.982 -1407.502059 -1416.262713 -1423.967268 -1312.249331
20403    gdb_20404                 c1c2c(no1)OCC2       4.95022    2.105010    1.507210   4.8656   58.93 -0.2467 -0.0065  0.2402   771.6765  0.098213 -398.584025 -398.578191 -398.577247 -398.614380  21.826 -1340.221800 -1348.115235 -1355.226795 -1252.005329
20404    gdb_20405              c1c2c(n[nH]1)CCN2       4.83169    2.064670    1.485910   2.1446   67.17 -0.1868  0.0273  0.2141   807.6140  0.123648 -358.852620 -358.846470 -358.845526 -358.882657  24.261 -1484.225702 -1493.697951 -1501.995502 -1382.334556
20405    gdb_20406              c1c2c(n[nH]1)CCO2       4.89314    2.101360    1.501930   0.5636   63.03 -0.2037  0.0204  0.2242   786.6256  0.110904 -378.727743 -378.721643 -378.720699 -378.758030  23.297 -1418.135199 -1426.750271 -1434.454826 -1323.138495
20406    gdb_20407              C1Cc2c(n[nH]n2)C1       4.71946    2.070050    1.487830   0.9436   66.06 -0.2459 -0.0036  0.2423   810.6157  0.123592 -358.858131 -358.852109 -358.851165 -358.888236  23.323 -1487.683904 -1497.236474 -1505.534026 -1385.835429
20407    gdb_20408                C1CNc2c1n[nH]n2       4.89880    2.131880    1.525130   1.8443   63.06 -0.2049  0.0036  0.2085   777.7902  0.111965 -374.897228 -374.891167 -374.890223 -374.927264  23.221 -1363.613453 -1372.252369 -1379.956924 -1268.099053
20408    gdb_20409                C1COc2c1n[nH]n2       4.96133    2.172120    1.541260   1.9793   58.82 -0.2252 -0.0049  0.2202   757.5328  0.099264 -394.771117 -394.765067 -394.764123 -394.801775  22.141 -1296.748604 -1304.505870 -1311.617429 -1208.362078
20409    gdb_20410                 c1c2c(no1)CCN2       4.87763    2.059860    1.488340   4.0129   63.26 -0.2087 -0.0029  0.2058   792.8519  0.110695 -378.703982 -378.698121 -378.697177 -378.733856  23.038 -1403.224958 -1411.990004 -1419.694559 -1307.969092
20410    gdb_20411                 c1c2c(no1)CCO2       4.93484    2.096290    1.503430   3.0356   59.29 -0.2284 -0.0118  0.2167   772.3807  0.097929 -398.577453 -398.571642 -398.570697 -398.607604  22.036 -1336.097810 -1344.005679 -1351.116611 -1247.753328
20411    gdb_20412                 C1Cc2c(non2)C1       4.69941    2.067780    1.487640   4.5380   62.35 -0.2877 -0.0418  0.2459   798.0189  0.109816 -378.693321 -378.687450 -378.686506 -378.723329  22.691 -1396.535085 -1405.293855 -1412.998411 -1301.363305
20412    gdb_20413                   C1CNc2c1non2       4.88644    2.125990    1.520490   5.3767   59.56 -0.2365 -0.0297  0.2068   766.6952  0.098495 -394.735154 -394.729358 -394.728414 -394.765007  22.375 -1274.181497 -1282.098151 -1289.209710 -1185.289827
20413    gdb_20414                   C1COc2c1non2       4.93919    2.166810    1.535960   5.1746   55.49 -0.2636 -0.0422  0.2214   746.8897  0.085735 -414.606324 -414.600522 -414.599577 -414.637040  21.211 -1205.610451 -1212.634787 -1219.152723 -1123.997886
20414    gdb_20415                c1cn[nH]c1N2CC2       6.09633    1.520020    1.291820   3.1688   67.85 -0.2110  0.0305  0.2415   918.6715  0.121714 -358.827390 -358.820713 -358.819769 -358.858796  24.955 -1468.393650 -1477.535201 -1485.832753 -1367.361564
20415    gdb_20416                   c1cnoc1N2CC2       6.17915    1.563440    1.314420   3.7398   65.40 -0.2233  0.0023  0.2256   893.2213  0.108601 -378.682130 -378.675636 -378.674691 -378.713461  23.860 -1389.512631 -1397.880464 -1405.584392 -1295.171046
20416    gdb_20417              c1c([nH]nn1)N2CC2       6.27731    1.516820    1.296870   5.1698   64.18 -0.2281  0.0062  0.2343   899.4067  0.109610 -374.862572 -374.856069 -374.855125 -374.893822  23.914 -1341.866501 -1350.228058 -1357.932614 -1247.113897
20417    gdb_20418                 c1c(onn1)N2CC2       6.40147    1.546580    1.310030   4.9276   62.25 -0.2393 -0.0261  0.2133   878.2923  0.095944 -394.723692 -394.717178 -394.716233 -394.754917  23.567 -1266.988989 -1274.455091 -1281.566023 -1178.958262
20418    gdb_20419              c1c(cn[nH]1)N2CC2       6.07338    1.491230    1.261760   2.5956   67.50 -0.2024  0.0249  0.2273   931.0679  0.121615 -358.822755 -358.816059 -358.815115 -358.854299  25.021 -1465.485146 -1474.614775 -1482.912326 -1364.539656
20419    gdb_20420              c1c(nn[nH]1)N2CC2       6.31799    1.522100    1.355560   2.7074   63.96 -0.2415 -0.0020  0.2395   885.2614  0.109538 -374.864062 -374.857544 -374.856599 -374.897001  23.825 -1342.801489 -1351.153634 -1358.857562 -1249.108748
20420    gdb_20421                 c1c(con1)N2CC2       6.13213    1.482230    1.259740   3.6860   63.74 -0.2240 -0.0090  0.2150   918.8034  0.108512 -378.672537 -378.666070 -378.665125 -378.703796  23.868 -1383.492938 -1391.877713 -1399.581641 -1289.106171
20421    gdb_20422                 c1c(nno1)N2CC2       6.31947    1.512270    1.348100   2.6627   60.59 -0.2618 -0.0408  0.2210   875.0871  0.095940 -394.718291 -394.711889 -394.710944 -394.749724  23.305 -1263.599813 -1271.136196 -1278.247128 -1175.699607
20422    gdb_20423              c1nc([nH]n1)N2CC2       6.36229    1.550550    1.365820   2.5227   63.25 -0.2428  0.0143  0.2571   877.3033  0.110508 -374.895204 -374.888743 -374.887799 -374.927173  23.462 -1362.343374 -1370.731287 -1378.435843 -1268.041949
20423    gdb_20424                 c1nc(on1)N2CC2       6.38600    1.607080    1.353670   3.0898   60.70 -0.2505 -0.0113  0.2392   860.3317  0.097380 -394.749490 -394.743188 -394.742244 -394.780593  22.570 -1283.177466 -1290.776600 -1297.888160 -1195.070183
20424    gdb_20425                c1c[nH]nc1N2CC2       6.03317    1.550390    1.311850   2.0918   67.83 -0.2084  0.0289  0.2373   910.5337  0.121616 -358.829403 -358.822737 -358.821793 -358.860703  25.071 -1469.656826 -1478.805280 -1487.102831 -1368.558223
20425    gdb_20426              c1[nH]nc(n1)N2CC2       6.19878    1.604270    1.346170   2.5674   63.63 -0.2193  0.0136  0.2329   876.7080  0.110342 -374.893162 -374.886708 -374.885764 -374.924360  23.666 -1361.062001 -1369.454306 -1377.158862 -1266.276766
20426    gdb_20427              c1c(n[nH]n1)N2CC2       6.26632    1.544060    1.314930   1.4844   63.72 -0.2237  0.0011  0.2248   891.6847  0.110218 -374.870201 -374.863710 -374.862766 -374.901520  23.748 -1346.653767 -1355.022854 -1362.727410 -1251.944461
20427    gdb_20428                C1CN1c2n[nH]nn2       6.40517    1.598790    1.348810   2.4760   60.10 -0.2392 -0.0232  0.2160   859.5621  0.098167 -390.910949 -390.904624 -390.903680 -390.942260  22.639 -1223.619332 -1231.203406 -1238.314965 -1135.282380
20428    gdb_20429                   c1conc1N2CC2       6.14302    1.542740    1.308300   2.7224   64.14 -0.2371 -0.0029  0.2342   897.6327  0.108668 -378.680477 -378.674060 -378.673116 -378.711513  23.833 -1388.475359 -1396.891510 -1404.596065 -1293.948658
20429    gdb_20430                 c1nc(no1)N2CC2       6.32925    1.589710    1.341430   1.7532   59.97 -0.2470 -0.0192  0.2279   865.2679  0.097326 -394.745974 -394.739716 -394.738772 -394.776950  22.581 -1280.971145 -1288.597889 -1295.709449 -1192.784167
20430    gdb_20431                 c1c(non1)N2CC2       6.30179    1.532270    1.306950   4.0116   60.42 -0.2536 -0.0385  0.2151   882.7704  0.096563 -394.703761 -394.697453 -394.696509 -394.734806  22.921 -1254.482107 -1262.077476 -1269.189036 -1166.338428
20431    gdb_20432                   C1CN1c2nnon2       6.41813    1.583320    1.339870   3.6969   56.99 -0.2649 -0.0654  0.1995   851.6872  0.084258 -410.748230 -410.741991 -410.741047 -410.779285  22.200 -1133.782634 -1140.532120 -1147.050684 -1052.022604
20432    gdb_20433                   c1cnn2c1CCC2       4.71260    2.107710    1.507090   2.9722   70.43 -0.2287  0.0323  0.2611   818.9618  0.135427 -342.821092 -342.815027 -342.814083 -342.851268  23.614 -1613.045770 -1623.460537 -1632.351084 -1504.864473
20433    gdb_20434                   c1cnn2c1NCC2       4.88283    2.166170    1.542070   3.5299   67.10 -0.1986  0.0399  0.2385   787.2373  0.123970 -358.858273 -358.852311 -358.851367 -358.888275  23.218 -1487.773011 -1497.363231 -1505.660782 -1385.859902
20434    gdb_20435                   c1cnn2c1OCC2       4.93449    2.207280    1.560820   2.7211   62.94 -0.2143  0.0326  0.2469   766.2940  0.111180 -378.732373 -378.726454 -378.725510 -378.762577  22.269 -1421.040566 -1429.769216 -1437.473772 -1325.991778
20435    gdb_20436                 c1nc2n(n1)CCC2       4.79151    2.163060    1.540880   3.7191   65.55 -0.2483  0.0194  0.2677   790.6695  0.124049 -358.883099 -358.877178 -358.876233 -358.913257  22.430 -1503.351549 -1512.967497 -1521.264421 -1401.536331
20436    gdb_20437                 c1nc2n(n1)CCN2       4.97782    2.229810    1.582090   4.2351   62.15 -0.2176  0.0288  0.2464   757.7676  0.112632 -374.923087 -374.917282 -374.916338 -374.953025  22.017 -1379.840208 -1388.639766 -1396.344322 -1284.264312
20437    gdb_20438                 c1nc2n(n1)CCO2       5.02972    2.274560    1.601770   4.1923   58.01 -0.2369  0.0197  0.2566   737.3829  0.099903 -394.795657 -394.789885 -394.788941 -394.825906  20.969 -1312.147674 -1320.079388 -1327.190948 -1223.504498
20438    gdb_20439                 c1c2n(nn1)CCC2       4.85861    2.097220    1.516990   5.3485   66.06 -0.2462  0.0099  0.2561   799.1679  0.123406 -358.855465 -358.849531 -358.848587 -358.885577  22.680 -1486.010965 -1495.618756 -1503.916307 -1384.166882
20439    gdb_20440                 c1c2n(nn1)CCN2       5.04359    2.151860    1.550320   5.8404   62.98 -0.2157  0.0149  0.2306   768.3502  0.111853 -374.891656 -374.885808 -374.884864 -374.921607  22.346 -1360.116972 -1368.889548 -1376.594104 -1264.549234
20440    gdb_20441                 c1c2n(nn1)CCO2       5.09814    2.191830    1.568370   5.1890   58.97 -0.2330  0.0061  0.2391   747.8579  0.099034 -394.764092 -394.758291 -394.757346 -394.794258  21.380 -1292.340353 -1300.253869 -1307.364801 -1203.645093
20441    gdb_20442                 C1NC1C1=CC=NN1       6.09242    1.460520    1.278790   3.8451   67.68 -0.2267  0.0235  0.2502   933.8267  0.122675 -358.836224 -358.829698 -358.828754 -358.867285  24.552 -1473.937065 -1483.173370 -1491.470921 -1372.688488
20442    gdb_20443                 C1NC1C1=CC=NO1       6.26151    1.463860    1.295430   4.2419   65.18 -0.2455 -0.0136  0.2319   916.9722  0.109139 -378.684136 -378.677667 -378.676723 -378.715425  23.773 -1390.771415 -1399.154935 -1406.859490 -1296.403474
20443    gdb_20444                 C1NC1C1=CN=NN1       6.35997    1.404090    1.243880   5.9345   63.94 -0.2442 -0.0007  0.2435   935.6040  0.110187 -374.868187 -374.861658 -374.860714 -374.899663  23.795 -1345.389964 -1353.735206 -1361.439761 -1250.779177
20444    gdb_20445                 C1NC1C1=CN=NO1       6.53997    1.445450    1.292820   5.2154   61.74 -0.2606 -0.0394  0.2212   901.0019  0.096592 -394.725825 -394.719382 -394.718438 -394.757045  23.324 -1268.327466 -1275.838121 -1282.949681 -1180.293601
20445    gdb_20446                 C1NC1C1=CNN=C1       6.18591    1.379000    1.223720   3.5719   67.35 -0.2253  0.0250  0.2502   964.7450  0.122371 -358.831101 -358.824437 -358.823493 -358.862575  24.854 -1470.722336 -1479.872045 -1488.169596 -1369.732920
20446    gdb_20447                 C1NC1C1=CNN=N1       6.35357    1.413980    1.254770   3.0811   63.49 -0.2410  0.0019  0.2429   932.1910  0.110266 -374.870674 -374.864207 -374.863263 -374.901899  23.803 -1346.950579 -1355.334726 -1363.039282 -1252.182287
20447    gdb_20448                 C1NC1C1=CON=C1       6.22369    1.380170    1.218610   4.0345   63.12 -0.2462 -0.0089  0.2374   951.1238  0.109271 -378.681534 -378.675074 -378.674130 -378.712836  23.709 -1389.138636 -1397.527804 -1405.232359 -1294.778853
20448    gdb_20449                 C1NC1C1=CON=N1       6.31010    1.416770    1.251730   3.8445   59.87 -0.2578 -0.0371  0.2207   919.0853  0.096615 -394.725415 -394.718980 -394.718036 -394.756728  23.284 -1268.070187 -1275.585862 -1282.697422 -1180.094680
20449    gdb_20450                 C1NC1C1=NC=NN1       6.26873    1.497930    1.315680   3.6430   62.99 -0.2493  0.0090  0.2583   900.0255  0.111244 -374.900401 -374.894059 -374.893115 -374.931326  23.328 -1365.604539 -1374.067125 -1381.771680 -1270.647994
20450    gdb_20451                 C1NC1C1=NC=NO1       6.45657    1.499040    1.332520   3.1352   60.35 -0.2695 -0.0285  0.2410   883.9266  0.097744 -394.749374 -394.743079 -394.742135 -394.780528  22.578 -1283.104675 -1290.708202 -1297.819761 -1195.029395
20451    gdb_20452                 C1NC1C1=NNC=C1       6.18332    1.411950    1.251780   1.0836   67.53 -0.2304  0.0257  0.2561   951.6942  0.122234 -358.834437 -358.827787 -358.826843 -358.865769  24.963 -1472.815706 -1481.974200 -1490.271752 -1371.737184
20452    gdb_20453                 C1NC1C1=NNC=N1       6.35495    1.457740    1.291770   1.9053   63.26 -0.2434  0.0065  0.2499   916.9796  0.110880 -374.894878 -374.888420 -374.887476 -374.926288  23.579 -1362.138806 -1370.528602 -1378.233157 -1267.486604
20453    gdb_20454                 C1NC1C1=NNN=C1       6.34790    1.419900    1.262580   1.7409   63.28 -0.2470 -0.0011  0.2459   928.5911  0.110874 -374.875938 -374.869474 -374.868530 -374.907220  23.611 -1350.253786 -1358.639816 -1366.344372 -1255.521262
20454    gdb_20455                 C1NC1C1=NOC=C1       6.27816    1.410690    1.255000   2.2809   63.53 -0.2556 -0.0079  0.2477   934.7158  0.109153 -378.685005 -378.678558 -378.677614 -378.716182  23.840 -1391.316720 -1399.714045 -1407.418601 -1296.878498
20455    gdb_20456                 C1NC1C1=NOC=N1       6.43645    1.458050    1.290830   2.0088   59.19 -0.2626 -0.0286  0.2341   902.3448  0.097590 -394.746137 -394.739769 -394.738825 -394.777960  22.649 -1281.073429 -1288.631147 -1295.742707 -1193.417952
20456    gdb_20457                 C1NC1C1=NON=C1       6.33663    1.421050    1.264170   4.2751   59.73 -0.2735 -0.0420  0.2314   913.9467  0.097057 -394.709161 -394.702827 -394.701883 -394.740350  22.915 -1257.870656 -1265.449710 -1272.561269 -1169.817338
20457    gdb_20458                 C1NC1C1=NON=N1       6.60610    1.439480    1.288040   3.7589   56.43 -0.2770 -0.0723  0.2047   890.3891  0.084555 -410.749908 -410.743584 -410.742640 -410.781610  22.263 -1134.835594 -1141.531742 -1148.050306 -1053.481562
20458    gdb_20459              C1c2c(nn[nH]2)CN1       4.96258    2.035600    1.480170   4.1792   62.39 -0.2335 -0.0025  0.2311   792.3075  0.111847 -374.881039 -374.874960 -374.874016 -374.911497  22.775 -1353.454709 -1362.082331 -1369.786886 -1258.205118
20459    gdb_20460                 c1c2c(on1)CNC2       4.93208    2.005950    1.459630   2.8791   62.51 -0.2335 -0.0105  0.2230   802.7507  0.110694 -378.696815 -378.690636 -378.689692 -378.728017  22.759 -1398.727601 -1407.293099 -1414.997654 -1304.305067
20460    gdb_20461                 C1c2c(onn2)CN1       4.87132    2.058140    1.482740   3.4326   59.95 -0.2442 -0.0424  0.2019   778.7973  0.097289 -394.738543 -394.732031 -394.731086 -394.769593  23.206 -1276.308125 -1283.775482 -1290.886414 -1188.167584
20461    gdb_20462              C1c2c(n[nH]n2)CN1       4.92431    2.071970    1.499550   0.9067   62.15 -0.2356 -0.0084  0.2272   785.5650  0.112324 -374.889521 -374.883524 -374.882580 -374.919738  22.689 -1358.777241 -1367.456318 -1375.160873 -1263.376420
20462    gdb_20463                 c1c2c(no1)CNC2       4.90069    2.006680    1.468100   2.8012   62.13 -0.2436 -0.0132  0.2304   799.2820  0.110982 -378.699594 -378.693711 -378.692767 -378.729615  22.688 -1400.471449 -1409.222689 -1416.927245 -1305.307826
20463    gdb_20464                 C1c2c(non2)CN1       4.90163    2.068620    1.500680   3.4815   58.51 -0.2581 -0.0467  0.2114   772.8265  0.098623 -394.724016 -394.718225 -394.717281 -394.753986  22.023 -1267.192302 -1275.112093 -1282.223653 -1178.374051
20464    gdb_20465                 C1OC1C1=CC=NN1       6.22296    1.471260    1.287860   2.6737   63.96 -0.2372  0.0101  0.2473   910.9278  0.109775 -378.715925 -378.709477 -378.708532 -378.746960  23.828 -1410.719298 -1419.115996 -1426.819924 -1316.191970
20465    gdb_20466                 C1OC1C1=CC=NO1       6.37473    1.477670    1.301800   3.3790   61.23 -0.2592 -0.0269  0.2323   894.3040  0.096363 -398.564607 -398.558252 -398.557308 -398.595809  22.958 -1328.036830 -1335.603333 -1342.714893 -1240.351860
20466    gdb_20467                 C1OC1C1=CN=NN1       6.52904    1.408190    1.251170   4.7343   60.28 -0.2545 -0.0109  0.2436   913.6183  0.097324 -394.748050 -394.741628 -394.740684 -394.779419  23.015 -1282.273853 -1289.797686 -1296.909246 -1194.333487
20467    gdb_20468                 C1OC1C1=CN=NO1       6.66548    1.459050    1.299280   3.9123   57.79 -0.2761 -0.0520  0.2241   878.3394  0.083756 -414.605351 -414.599006 -414.598062 -414.636542  22.531 -1204.999885 -1211.683483 -1218.202047 -1123.685386
20468    gdb_20469                 C1OC1C1=CNN=C1       6.32754    1.387920    1.230610   3.3962   63.63 -0.2362  0.0166  0.2528   941.6202  0.109512 -378.713043 -378.706465 -378.705521 -378.744535  24.066 -1408.910817 -1417.225939 -1424.930494 -1314.670261
20469    gdb_20470                 C1OC1C1=CNN=N1       6.49406    1.424150    1.261670   3.2596   59.72 -0.2520 -0.0068  0.2452   909.3100  0.097365 -394.751119 -394.744740 -394.743795 -394.782329  23.032 -1284.199679 -1291.750494 -1298.861426 -1196.159538
20470    gdb_20471                 C1OC1C1=CON=C1       6.37307    1.388050    1.226360   2.8055   59.42 -0.2577 -0.0182  0.2395   928.0532  0.096413 -398.561931 -398.555570 -398.554626 -398.593160  22.935 -1326.357616 -1333.920354 -1341.031914 -1238.689588
20471    gdb_20472                 C1OC1C1=CON=N1       6.45738    1.424550    1.258470   2.7188   56.18 -0.2705 -0.0462  0.2243   896.8345  0.083745 -414.604787 -414.598453 -414.597509 -414.636006  22.513 -1204.645970 -1211.336471 -1217.855034 -1123.349042
20472    gdb_20473                 C1OC1C1=NC=NO1       6.58095    1.514890    1.340910   2.2238   56.48 -0.2865 -0.0419  0.2446   860.9316  0.084869 -414.628264 -414.622069 -414.621125 -414.659358  21.802 -1219.377999 -1226.155724 -1232.674287 -1138.002632
20473    gdb_20474                 C1OC1C1=NNC=C1       6.27591    1.437670    1.263990   3.3051   63.73 -0.2430  0.0098  0.2528   926.7862  0.109482 -378.713800 -378.707235 -378.706291 -378.745463  24.061 -1409.385842 -1417.709121 -1425.413676 -1315.252589
20474    gdb_20475                 C1OC1C1=NNN=C1       6.48834    1.430650    1.269550   1.6420   59.55 -0.2589 -0.0103  0.2487   905.6890  0.098024 -394.756512 -394.750152 -394.749208 -394.787741  22.811 -1287.583835 -1295.146573 -1302.258133 -1199.555617
20475    gdb_20476                 C1OC1C1=NOC=C1       6.40433    1.423770    1.262060   2.3742   59.76 -0.2693 -0.0182  0.2511   911.2736  0.096265 -398.565047 -398.558688 -398.557744 -398.596207  23.072 -1328.312934 -1335.876927 -1342.988487 -1240.601608
20476    gdb_20477                 C1OC1C1=NOC=N1       6.63400    1.458200    1.298830   2.3266   55.58 -0.2803 -0.0382  0.2420   881.2815  0.084764 -414.625876 -414.619635 -414.618691 -414.657424  21.836 -1217.879507 -1224.628367 -1231.146930 -1136.789029
20477    gdb_20478                 C1OC1C1=NON=C1       6.46886    1.433020    1.271020   3.1552   56.06 -0.2918 -0.0522  0.2397   891.0676  0.084159 -414.588190 -414.581945 -414.581001 -414.619352  22.151 -1194.231203 -1200.977552 -1207.496116 -1112.898507
20478    gdb_20479                 C1OC1C1=NON=N1       6.75776    1.449460    1.296140   2.6859   52.64 -0.2974 -0.0822  0.2152   867.7830  0.071686 -430.628643 -430.622425 -430.621481 -430.660217  21.488 -1071.011653 -1076.885765 -1082.811333  -996.314865
20479    gdb_20480              c1c2c([nH]n1)OCO2       5.23109    2.162800    1.552660   2.3331   55.32 -0.1978  0.0259  0.2238   735.6358  0.086901 -414.631224 -414.625411 -414.624467 -414.661126  21.759 -1221.235425 -1228.252859 -1234.771422 -1139.112068
20480    gdb_20481                 c1c2c(on1)OCO2       5.23785    2.194840    1.567560   3.2719   52.26 -0.2142 -0.0103  0.2038   718.6401  0.073591 -434.480057 -434.474407 -434.473463 -434.509973  20.741 -1138.647711 -1144.878875 -1150.804443 -1063.270702
20481    gdb_20482               C1OC2=C(O1)N=NO2       3.73230    2.002620    1.318860   3.3544   56.63 -0.2270 -0.0914  0.1356   814.5421  0.059975 -450.577972 -450.571292 -450.570348 -450.609478  22.500 -1051.486083 -1056.181733 -1061.514305  -983.484188
20482    gdb_20483              c1c2c(n[nH]1)OCO2       5.18659    2.204120    1.567310   2.1490   55.62 -0.2064  0.0196  0.2260   731.0847  0.086648 -414.641430 -414.635479 -414.634535 -414.671533  22.024 -1227.639782 -1234.570619 -1241.089183 -1145.642554
20483    gdb_20484                 c1c2c(no1)OCO2       5.23598    2.195990    1.563780   3.5441   52.15 -0.2374 -0.0071  0.2303   718.7169  0.073792 -434.491703 -434.486033 -434.485089 -434.522208  20.563 -1145.955681 -1152.174295 -1158.099862 -1070.948275
20484    gdb_20485              C1Oc2c(n[nH]n2)O1       5.23612    2.278670    1.607390   1.5290   52.06 -0.2268 -0.0123  0.2146   703.4170  0.074957 -430.680404 -430.674665 -430.673720 -430.710474  20.802 -1103.492147 -1109.666835 -1115.591775 -1027.851584
20485    gdb_20486                 C1Oc2c(non2)O1       5.22225    2.272810    1.600170   4.6443   48.75 -0.2651 -0.0408  0.2243   693.1758  0.061583 -450.516838 -450.511337 -450.510393 -450.546890  19.823 -1013.123948 -1018.559431 -1023.892003  -944.209655
20486    gdb_20487              c1c2c([nH]n1)COC2       5.07225    1.988190    1.454430   1.4110   62.88 -0.2298  0.0171  0.2469   800.2056  0.111128 -378.724443 -378.718310 -378.717365 -378.755019  22.740 -1416.064420 -1424.658783 -1432.362711 -1321.249065
20487    gdb_20488              C1c2c(nn[nH]2)CO1       5.12561    2.044240    1.488790   3.6567   59.36 -0.2447 -0.0097  0.2350   772.1015  0.098787 -394.757765 -394.751790 -394.750846 -394.788205  21.864 -1288.370103 -1296.174433 -1303.285992 -1199.846781
20488    gdb_20489                 c1c2c(on1)COC2       5.09608    2.012560    1.469460   1.8886   59.39 -0.2473 -0.0179  0.2295   782.0789  0.097850 -398.573299 -398.567364 -398.566420 -398.603686  21.771 -1333.491138 -1341.321195 -1348.432755 -1245.294748
20489    gdb_20490                 C1OCC2=C1ON=N2       3.54787    1.898040    1.262360   2.5649   64.27 -0.2442 -0.0738  0.1704   870.0836  0.083722 -414.646368 -414.639451 -414.638507 -414.678048  23.950 -1230.738422 -1237.063085 -1243.581648 -1149.730775
20490    gdb_20491              c1c2c(n[nH]1)COC2       5.01238    2.023830    1.468300   3.0317   63.10 -0.2319  0.0117  0.2436   795.2331  0.110836 -378.728035 -378.721850 -378.720906 -378.759025  22.908 -1418.318432 -1426.880165 -1434.584720 -1323.762866
20491    gdb_20492              C1c2c(n[nH]n2)CO1       5.08299    2.083800    1.505940   0.9806   59.14 -0.2478 -0.0162  0.2316   765.9773  0.099200 -394.766753 -394.760771 -394.759827 -394.797381  21.782 -1294.010154 -1301.810091 -1308.921651 -1205.604804
20492    gdb_20493                 c1c2c(no1)COC2       5.05768    2.018180    1.470980   2.3860   59.14 -0.2569 -0.0214  0.2355   780.5164  0.097747 -398.576763 -398.570825 -398.569881 -398.607333  21.848 -1335.664829 -1343.493004 -1350.604563 -1247.583273
20493    gdb_20494                 C1c2c(non2)CO1       5.06099    2.079970    1.503930   2.6132   55.58 -0.2770 -0.0559  0.2211   754.2624  0.085380 -414.599648 -414.593813 -414.592869 -414.630142  21.169 -1201.421201 -1208.424829 -1214.943393 -1119.669329
20494    gdb_20495                 CC#Cc1ccn[nH]1       8.98389    1.002280    0.906790   2.8674   78.12 -0.2216 -0.0115  0.2102  1233.2611  0.108690 -341.589712 -341.582096 -341.581152 -341.623765  26.369 -1468.195357 -1475.859752 -1483.564308 -1375.817875
20495    gdb_20496                    CC#Cc1ccno1       9.19412    1.015720    0.919930   3.5934   75.18 -0.2383 -0.0377  0.2006  1207.1137  0.095320 -361.438662 -361.431204 -361.430259 -361.473714  25.364 -1385.681062 -1392.556050 -1399.666982 -1300.668025
20496    gdb_20497                 CC#Cc1cnn[nH]1       9.41390    0.998030    0.907480   5.2223   73.99 -0.2382 -0.0283  0.2099  1213.4727  0.096526 -357.625129 -357.617688 -357.616744 -357.658722  25.360 -1341.815672 -1348.700701 -1355.812261 -1255.526910
20497    gdb_20498                    CC#Cc1cnno1       9.67560    1.010550    0.920250   4.9998   71.38 -0.2549 -0.0585  0.1963  1187.4353  0.082929 -377.479547 -377.472201 -377.471257 -377.512823  24.771 -1262.732596 -1268.788685 -1275.307248 -1182.982477
20498    gdb_20499                 CC#Cc1c[nH]nc1       9.02818    0.978250    0.887500   2.2293   76.41 -0.2149  0.0079  0.2229  1252.8326  0.108651 -341.588249 -341.580617 -341.579673 -341.622225  26.469 -1467.277312 -1474.931667 -1482.636222 -1374.851511
20499    gdb_20500                 CC#Cc1c[nH]nn1       9.30771    1.002050    0.909800   4.2116   72.81 -0.2290 -0.0068  0.2222  1214.6319  0.096379 -357.622798 -357.615354 -357.614410 -357.656672  25.448 -1340.352949 -1347.236095 -1354.347655 -1254.240516
20500    gdb_20501                    CC#Cc1cnoc1       9.11550    0.974480    0.885230   3.4568   72.10 -0.2349 -0.0231  0.2117  1239.0891  0.095363 -361.436974 -361.429514 -361.428570 -361.470780  25.468 -1384.621826 -1391.495560 -1398.607119 -1298.826913
20501    gdb_20502                    CC#Cc1conn1       9.23399    0.998080    0.905830   4.1065   69.11 -0.2445 -0.0449  0.1996  1202.9348  0.082642 -377.477792 -377.470364 -377.469420 -377.511718  25.066 -1261.631317 -1267.635951 -1274.154514 -1182.289079
20502    gdb_20503                    CC#Cc1ncno1       9.58189    1.038840    0.942750   3.0119   69.84 -0.2640 -0.0544  0.2096  1168.9816  0.083803 -377.499679 -377.492398 -377.491454 -377.534192  24.175 -1275.365607 -1281.462484 -1287.981048 -1196.391717
20503    gdb_20504                 CC#Cc1cc[nH]n1       8.91276    1.006020    0.909110   1.8433   76.64 -0.2189  0.0032  0.2222  1233.5156  0.108502 -341.586904 -341.579277 -341.578332 -341.621764  26.480 -1466.433312 -1474.090805 -1481.794733 -1374.562230
20504    gdb_20505                 CC#Cc1nc[nH]n1       9.26002    1.029050    0.931520   1.8759   72.05 -0.2328 -0.0093  0.2235  1195.1239  0.096958 -357.646651 -357.639213 -357.638269 -357.681222  25.215 -1355.320921 -1362.207832 -1369.319392 -1269.645862
20505    gdb_20506                 CC#Cc1cn[nH]n1       9.37297    1.003130    0.911310   0.8481   72.29 -0.2349 -0.0172  0.2177  1212.2755  0.097142 -357.628527 -357.621144 -357.620200 -357.661748  25.155 -1343.947948 -1350.869372 -1357.980932 -1257.425752
20506    gdb_20507                 CC#Cc1n[nH]nn1       9.68939    1.026710    0.933750   2.1771   68.30 -0.2530 -0.0339  0.2191  1175.1097  0.084757 -373.665094 -373.657832 -373.656888 -373.699016  24.197 -1218.289898 -1224.398071 -1230.916634 -1138.584960
20507    gdb_20508                    CC#Cc1ccon1       9.13471    1.002510    0.908490   3.0951   72.17 -0.2474 -0.0284  0.2190  1217.5867  0.095322 -361.435477 -361.428064 -361.427120 -361.468760  25.449 -1383.682445 -1390.585672 -1397.697231 -1297.559345
20508    gdb_20509                    CC#Cc1ncon1       9.50798    1.024400    0.930140   1.4887   67.70 -0.2597 -0.0421  0.2176  1180.2129  0.083748 -377.497399 -377.490110 -377.489166 -377.531871  24.260 -1273.934886 -1280.026744 -1286.545307 -1194.935268
20509    gdb_20510                    CC#Cc1cnon1       9.40272    0.999370    0.908490   4.4589   68.40 -0.2636 -0.0566  0.2070  1199.9493  0.083195 -377.459763 -377.452443 -377.451499 -377.494581  24.511 -1250.317958 -1256.390362 -1262.908926 -1171.535458
20510    gdb_20511                    CC#Cc1nnon1       9.61252    1.022500    0.929560   3.9096   64.92 -0.2761 -0.0773  0.1988  1164.4140  0.070635 -393.501407 -393.494155 -393.493211 -393.535620  23.952 -1127.845771 -1133.071666 -1138.997233 -1055.061002
20511    gdb_20512               CC(=O)c1ccn[nH]1       4.93391    1.589900    1.211540   2.2015   66.21 -0.2574 -0.0552  0.2022   935.1211  0.108536 -378.765140 -378.757983 -378.757039 -378.796896  25.717 -1441.602154 -1449.553948 -1457.258503 -1347.527259
20512    gdb_20513                  CC(=O)c1ccno1       4.98660    1.625870    1.235410   0.5250   62.39 -0.2677 -0.0745  0.1933   909.7713  0.095072 -398.615411 -398.608347 -398.607403 -398.647287  24.816 -1359.916797 -1367.038397 -1374.149956 -1272.654768
20513    gdb_20514                  CC(=O)c1cnno1       5.12667    1.612460    1.235980   1.8886   58.42 -0.2823 -0.0924  0.1899   893.1412  0.082442 -414.654227 -414.647170 -414.646225 -414.686166  24.377 -1235.670015 -1241.906827 -1248.424763 -1154.824893
20514    gdb_20515               CC(=O)c1c[nH]nc1       4.95955    1.543130    1.185590   1.7328   64.84 -0.2432 -0.0340  0.2092   949.8512  0.108695 -378.767574 -378.760415 -378.759470 -378.799439  25.621 -1443.129510 -1451.080050 -1458.783977 -1349.123015
20515    gdb_20516               CC(=O)c1c[nH]nn1       5.02554    1.604710    1.225440   2.9784   61.23 -0.2524 -0.0450  0.2073   912.8552  0.096279 -394.804210 -394.797166 -394.796222 -394.836053  24.770 -1317.514759 -1324.648281 -1331.759841 -1229.871832
20516    gdb_20517                  CC(=O)c1cnoc1       4.98572    1.536200    1.182990   3.1775   60.79 -0.2626 -0.0567  0.2059   937.8894  0.095177 -398.614432 -398.607354 -398.606410 -398.646376  24.832 -1359.302466 -1366.415280 -1373.526840 -1272.083107
20517    gdb_20518                  CC(=O)c1conn1       4.98243    1.597320    1.218600   0.5439   57.84 -0.2685 -0.0667  0.2018   903.3615  0.082256 -414.657292 -414.650160 -414.649216 -414.689210  24.690 -1237.593330 -1243.783079 -1250.301642 -1156.735030
20518    gdb_20519                  CC(=O)c1ncno1       5.10040    1.668590    1.267080   1.7162   57.46 -0.2801 -0.0903  0.1898   879.2603  0.083338 -414.671243 -414.664303 -414.663359 -414.703198  23.766 -1246.347708 -1252.657939 -1259.176502 -1165.512626
20519    gdb_20520               CC(=O)c1cc[nH]n1       4.91653    1.607730    1.220610   4.2601   65.17 -0.2421 -0.0363  0.2057   932.0142  0.108474 -378.768440 -378.761248 -378.760304 -378.800381  25.777 -1443.672933 -1451.602765 -1459.307320 -1349.714128
20520    gdb_20521               CC(=O)c1cn[nH]n1       5.05805    1.602520    1.226120   2.8941   60.79 -0.2565 -0.0527  0.2037   912.4895  0.096953 -394.808080 -394.801057 -394.800113 -394.839939  24.523 -1319.943219 -1327.089919 -1334.201478 -1232.310332
20521    gdb_20522                  CC(=O)c1ccon1       4.98387    1.598770    1.219520   1.4877   60.67 -0.2633 -0.0628  0.2005   918.6459  0.095108 -398.614748 -398.607676 -398.606731 -398.646709  24.870 -1359.500759 -1366.617338 -1373.728270 -1272.292068
20522    gdb_20523                  CC(=O)c1ncon1       5.09441    1.638060    1.248980   3.7690   56.18 -0.2676 -0.0749  0.1927   888.4186  0.083389 -414.671242 -414.664332 -414.663388 -414.703196  23.767 -1246.347081 -1252.676136 -1259.194700 -1165.511371
20523    gdb_20524                  CC(=O)c1cnon1       5.06826    1.592520    1.220850   1.4105   56.88 -0.2797 -0.0847  0.1950   902.8514  0.082898 -414.637371 -414.630403 -414.629459 -414.669280  24.023 -1225.092723 -1231.385384 -1237.903947 -1144.228776
20524    gdb_20525                  CC(=O)c1nnon1       5.11527    1.636670    1.249480   2.7221   53.49 -0.2864 -0.1002  0.1862   874.6980  0.070090 -430.674754 -430.667765 -430.666821 -430.706764  23.704 -1099.946721 -1105.337023 -1111.262591 -1025.523526
20525    gdb_20526                  CC(=O)n1cccn1       4.87757    1.748760    1.297470   1.5086   65.71 -0.2621 -0.0432  0.2189   888.6133  0.108302 -378.775458 -378.768468 -378.767523 -378.807022  25.193 -1448.076791 -1456.133379 -1463.837307 -1353.881415
20526    gdb_20527                  CC(=O)n1ccnn1       5.00405    1.744000    1.303610   1.1199   61.11 -0.2761 -0.0641  0.2120   869.3625  0.095934 -394.807560 -394.800634 -394.799689 -394.839182  24.407 -1319.616914 -1326.824482 -1333.935414 -1231.835308
20527    gdb_20528                  CC(=O)n1cncn1       5.02633    1.743930    1.305070   1.7348   60.52 -0.2855 -0.0589  0.2265   867.8770  0.096796 -394.833777 -394.826921 -394.825977 -394.865315  24.025 -1336.068317 -1343.319811 -1350.431371 -1248.234000
20528    gdb_20529                  CC(=O)n1cnnc1       5.04452    1.680330    1.270460   4.6246   59.77 -0.2713 -0.0617  0.2097   883.7574  0.096292 -394.819561 -394.812677 -394.811732 -394.851063  24.364 -1327.147650 -1334.381573 -1341.492505 -1239.290742
20529    gdb_20530                  CC(=O)n1cnnn1       5.10650    1.738550    1.307390   3.2453   56.53 -0.3003 -0.0796  0.2207   851.9087  0.083785 -410.845930 -410.839094 -410.838150 -410.877538  23.534 -1195.090263 -1201.465127 -1207.983690 -1113.677245
20530    gdb_20531                  CC(=O)n1nccn1       4.96597    1.787640    1.325150   3.1199   62.18 -0.2826 -0.0596  0.2231   862.1148  0.096429 -394.809409 -394.802555 -394.801611 -394.840957  24.132 -1320.777178 -1328.029927 -1335.141487 -1232.949136
20531    gdb_20532                  CC(=O)n1ncnn1       5.10186    1.780390    1.330610   1.2169   57.47 -0.2942 -0.0813  0.2129   843.6757  0.084104 -410.844782 -410.837984 -410.837039 -410.876413  23.331 -1194.369883 -1200.768592 -1207.286528 -1112.971298
20532    gdb_20533                  CC(=O)n1nnnn1       5.19783    1.769250    1.330770   3.9923   53.44 -0.3139 -0.1012  0.2127   829.2697  0.071038 -426.862604 -426.855828 -426.854883 -426.894295  22.864 -1056.949177 -1062.472511 -1068.397451  -981.965616
20533    gdb_20534                CC(C)c1ccn[nH]1       4.34821    1.361930    1.340630   2.7241   73.45 -0.2310  0.0278  0.2588  1017.9470  0.155449 -344.017236 -344.009187 -344.008243 -344.050427  29.643 -1735.785275 -1746.732170 -1756.808709 -1616.124957
20534    gdb_20535                   CC(C)c1ccno1       4.38656    1.403480    1.384810   3.0222   70.33 -0.2509 -0.0055  0.2454   984.8510  0.142326 -363.871271 -363.863428 -363.862483 -363.903891  28.607 -1656.461863 -1666.649471 -1676.132387 -1543.180800
20535    gdb_20536                CC(C)c1cnn[nH]1       4.45056    1.477300    1.222080   4.9124   69.42 -0.2494  0.0033  0.2527  1005.2965  0.143443 -360.053494 -360.045669 -360.044725 -360.086340  28.544 -1609.933325 -1620.131602 -1629.615145 -1496.433890
20536    gdb_20537                   CC(C)c1cnno1       4.50947    1.388820    1.382780   4.1087   66.85 -0.2678 -0.0334  0.2344   968.7739  0.129818 -379.913280 -379.905475 -379.904531 -379.945830  28.148 -1534.218717 -1543.540991 -1552.431538 -1427.271103
20537    gdb_20538                CC(C)c1c[nH]nc1       4.37281    1.318590    1.298970   2.2553   73.18 -0.2324  0.0267  0.2591  1037.3861  0.155452 -344.014684 -344.006676 -344.005731 -344.047553  29.652 -1734.183872 -1745.156495 -1755.232407 -1614.321496
20538    gdb_20539                CC(C)c1c[nH]nn1       4.42570    1.505020    1.224330   3.9555   69.53 -0.2492  0.0027  0.2519  1001.8445  0.143338 -360.054168 -360.046382 -360.045438 -360.086802  28.625 -1610.356266 -1620.579016 -1630.062559 -1496.723799
20539    gdb_20540                   CC(C)c1cnoc1       4.38528    1.447860    1.185090   3.3493   69.11 -0.2538 -0.0075  0.2463  1025.6811  0.142408 -363.865070 -363.857319 -363.856375 -363.897677  28.497 -1652.570679 -1662.816019 -1672.299562 -1539.281460
20540    gdb_20541                   CC(C)c1conn1       4.41334    1.506570    1.217480   3.7056   65.92 -0.2677 -0.0359  0.2318   989.8668  0.129816 -379.909934 -379.902224 -379.901280 -379.942396  28.053 -1532.119072 -1541.500959 -1550.391506 -1425.116237
20541    gdb_20542                CC(C)c1[nH]ncn1       4.41041    1.567400    1.246740   3.1409   68.93 -0.2539  0.0157  0.2697   984.4549  0.144273 -360.082076 -360.074344 -360.073400 -360.114855  28.228 -1627.868788 -1638.125422 -1647.608966 -1514.327309
20542    gdb_20543                   CC(C)c1ncno1       4.47107    1.437400    1.427560   2.0007   65.66 -0.2841 -0.0206  0.2635   951.6344  0.130912 -379.936687 -379.928986 -379.928042 -379.969576  27.424 -1548.906820 -1558.294355 -1567.184902 -1442.171932
20543    gdb_20544                CC(C)c1cc[nH]n1       4.35346    1.356400    1.334220   1.9274   73.48 -0.2395  0.0280  0.2675  1021.9755  0.155239 -344.017934 -344.009887 -344.008942 -344.051027  29.797 -1736.223277 -1747.171426 -1757.247338 -1616.501462
20544    gdb_20545                CC(C)c1nc[nH]n1       4.39996    1.568330    1.260870   2.3849   69.13 -0.2561  0.0133  0.2693   982.3789  0.143952 -360.081757 -360.073974 -360.073029 -360.114416  28.439 -1627.668612 -1637.893244 -1647.376160 -1514.051833
20545    gdb_20546                CC(C)c1cn[nH]n1       4.44680    1.356870    1.343690   0.5254   69.20 -0.2574  0.0006  0.2580  1000.8932  0.143954 -360.059737 -360.051881 -360.050937 -360.092834  28.425 -1613.850864 -1624.029688 -1633.513231 -1500.508933
20546    gdb_20547                CC(C)c1n[nH]nn1       4.51425    1.411390    1.404470   1.9240   65.54 -0.2853 -0.0238  0.2615   959.1189  0.131839 -376.100937 -376.093268 -376.092324 -376.133632  27.416 -1491.100063 -1500.507051 -1509.397598 -1383.883248
20547    gdb_20548                   CC(C)c1ccon1       4.39591    1.354540    1.337580   2.8088   69.56 -0.2606 -0.0056  0.2550  1005.4811  0.142184 -363.869282 -363.861448 -363.860504 -363.901990  28.693 -1655.213747 -1665.407003 -1674.890547 -1541.987906
20548    gdb_20549                   CC(C)c1ncon1       4.45221    1.564100    1.256900   1.0688   65.27 -0.2896 -0.0213  0.2683   968.9935  0.130835 -379.934711 -379.927096 -379.926152 -379.967100  27.457 -1547.666862 -1557.108363 -1565.998910 -1440.618219
20549    gdb_20550                   CC(C)c1cnon1       4.43716    1.356490    1.343920   3.8416   65.69 -0.2982 -0.0407  0.2575   987.1256  0.130137 -379.893549 -379.885826 -379.884881 -379.926276  27.756 -1521.837337 -1531.211066 -1540.100986 -1415.000792
20550    gdb_20551                   CC(C)c1nnon1       4.49047    1.557630    1.259270   2.9153   62.15 -0.3140 -0.0670  0.2470   954.1034  0.117799 -395.938642 -395.931040 -395.930096 -395.971143  27.094 -1401.529429 -1410.089907 -1418.387458 -1300.928441
20551    gdb_20552                   CC(C)n1cccn1       4.35676    1.432570    1.411050   2.3170   73.69 -0.2366  0.0287  0.2653   985.6842  0.155108 -344.015293 -344.007354 -344.006409 -344.049182  29.179 -1734.566025 -1745.581946 -1755.657858 -1615.343708
20552    gdb_20553                   CC(C)n1ccnn1       4.47172    1.428740    1.419630   4.6479   69.59 -0.2542  0.0063  0.2605   965.1801  0.143089 -360.052689 -360.044914 -360.043969 -360.085576  28.225 -1609.428181 -1619.657832 -1629.140748 -1495.954473
20553    gdb_20554                   CC(C)n1cncn1       4.44112    1.590430    1.311610   3.4588   68.95 -0.2589  0.0127  0.2716   959.2351  0.144131 -360.077424 -360.069816 -360.068872 -360.109877  27.759 -1624.949616 -1635.284061 -1644.767605 -1511.203569
20554    gdb_20555                   CC(C)n1cnnc1       4.46755    1.403860    1.390900   6.2478   68.43 -0.2457  0.0230  0.2688   973.6234  0.143351 -360.065318 -360.057541 -360.056597 -360.098167  28.191 -1617.352992 -1627.581388 -1637.064932 -1503.855439
20555    gdb_20556                   CC(C)n1cnnn1       4.53736    1.431980    1.425940   6.0621   65.18 -0.2784 -0.0091  0.2693   945.8494  0.131103 -376.093951 -376.086255 -376.085311 -376.127589  27.240 -1486.716286 -1496.106330 -1504.996878 -1380.091211
20556    gdb_20557                   CC(C)n1nccn1       4.42214    1.487220    1.470770   0.6683   70.09 -0.2552  0.0035  0.2587   946.0351  0.143719 -360.060562 -360.052832 -360.051888 -360.093448  27.931 -1614.368559 -1624.626449 -1634.109992 -1500.894224
20557    gdb_20558                   CC(C)n1ncnn1       4.51949    1.488010    1.480950   2.9705   65.77 -0.2846 -0.0193  0.2653   925.9297  0.131612 -376.099633 -376.091986 -376.091042 -376.133278  26.990 -1490.281792 -1499.702584 -1508.593132 -1383.661110
20558    gdb_20559                   CC(C)n1nnnn1       4.60296    1.486400    1.480480   5.1471   62.02 -0.3136 -0.0400  0.2737   909.4087  0.118870 -392.121692 -392.114167 -392.113222 -392.154362  26.341 -1355.519841 -1364.128010 -1372.424934 -1254.664712
20559    gdb_20560         CC([NH3+])C1=CN=N[N-]1       4.58776    1.467010    1.292920   5.6371   66.18 -0.2460  0.0079  0.2540   963.9746  0.133026 -376.099710 -376.092183 -376.091239 -376.131776  27.722 -1490.330110 -1499.826204 -1508.716751 -1382.718592
20560    gdb_20561                 CC(N)C1=NC=NO1       4.56383    1.487060    1.404990   2.5470   61.99 -0.2553 -0.0224  0.2329   925.0815  0.119993 -395.977270 -395.969691 -395.968747 -396.009866  27.000 -1425.768846 -1434.343757 -1442.641308 -1325.227472
20561    gdb_20562         CC([NH3+])C1=N[N-]N=N1       4.58970    1.608090    1.240410   6.1453   61.82 -0.2723 -0.0068  0.2655   940.2917  0.120960 -392.145304 -392.137911 -392.136966 -392.177228  26.873 -1370.336584 -1379.027584 -1387.324508 -1269.013333
20562    gdb_20563                 CC(O)C1=CC=NN1       4.53535    1.546780    1.198370   2.4899   66.17 -0.2369  0.0197  0.2566   977.3478  0.132271 -379.943524 -379.935959 -379.935015 -379.975708  28.085 -1553.197099 -1562.669975 -1571.560522 -1446.019817
20563    gdb_20564                 CC(O)C1=CC=NO1       4.57810    1.418190    1.385640   2.1876   62.98 -0.2610 -0.0164  0.2447   939.9755  0.118775 -399.793712 -399.786157 -399.785212 -399.826110  27.341 -1471.459659 -1480.050258 -1488.347182 -1371.154228
20564    gdb_20565                 CC(O)C1=CN=NN1       4.63162    1.542140    1.202460   4.2513   62.25 -0.2556 -0.0019  0.2537   957.8116  0.120124 -395.979210 -395.971780 -395.970835 -396.011353  27.085 -1426.986214 -1435.654623 -1443.951547 -1326.160578
20565    gdb_20566                 CC(O)C1=CN=NO1       4.71292    1.402270    1.380120   3.0156   59.63 -0.2774 -0.0436  0.2338   924.8796  0.106135 -415.834972 -415.827416 -415.826472 -415.867365  26.962 -1348.746509 -1356.447300 -1364.151855 -1254.815315
20566    gdb_20567                 CC(O)C1=CNN=C1       4.52633    1.496520    1.168200   1.4290   65.83 -0.2374  0.0204  0.2579   993.6310  0.132124 -379.939950 -379.932309 -379.931365 -379.972370  28.274 -1550.954382 -1560.379567 -1569.270115 -1443.925192
20567    gdb_20568                 CC(O)C1=CNN=N1       4.63113    1.436720    1.333400   4.2958   62.44 -0.2597 -0.0087  0.2510   943.6594  0.119977 -395.979310 -395.971806 -395.970861 -396.011892  27.231 -1427.048965 -1435.670939 -1443.967862 -1326.498805
20568    gdb_20569                 CC(O)C1=CON=C1       4.59280    1.473020    1.199970   4.1728   62.40 -0.2529 -0.0072  0.2457   974.3369  0.118648 -399.789263 -399.781681 -399.780737 -399.821783  27.371 -1468.667872 -1477.241527 -1485.539079 -1368.438997
20569    gdb_20570                 CC(O)C1=CON=N1       4.63300    1.384770    1.354990   2.6270   58.95 -0.2767 -0.0455  0.2312   936.1158  0.106312 -415.833411 -415.825933 -415.824989 -415.865798  26.772 -1347.766968 -1355.516704 -1363.221259 -1253.832008
20570    gdb_20571                 CC(O)C1=NC=NO1       4.66535    1.489100    1.393010   1.5388   58.35 -0.2920 -0.0300  0.2620   907.7819  0.107231 -415.857687 -415.850252 -415.849307 -415.890301  26.218 -1363.000376 -1370.777095 -1378.481023 -1269.207861
20571    gdb_20572                 CC(O)C1=NNC=C1       4.54501    1.546690    1.226720   3.9067   66.20 -0.2419  0.0154  0.2573   969.0327  0.131755 -379.944084 -379.936311 -379.935367 -379.976743  28.497 -1553.548504 -1562.890858 -1571.781406 -1446.669289
20572    gdb_20573                 CC(O)C1=NNC=N1       4.58491    1.586410    1.281050   4.1326   61.88 -0.2550  0.0003  0.2553   930.6951  0.120130 -396.006493 -395.998722 -395.997778 -396.039675  27.381 -1444.106542 -1452.560971 -1460.858522 -1343.932888
20573    gdb_20574                 CC(O)C1=NNN=C1       4.64035    1.488250    1.278720   1.4133   61.90 -0.2620 -0.0113  0.2507   946.1873  0.120366 -395.984097 -395.976476 -395.975532 -396.017358  27.197 -1430.052850 -1438.601406 -1446.898957 -1329.928769
20574    gdb_20575                 CC(O)C1=NOC=C1       4.61789    1.537120    1.221840   3.3695   62.48 -0.2651 -0.0171  0.2480   956.6752  0.118593 -399.793400 -399.785816 -399.784871 -399.825741  27.424 -1471.263876 -1479.836277 -1488.133201 -1370.922677
20575    gdb_20576                 CC(O)C1=NOC=N1       4.62922    1.567790    1.282630   2.0648   58.10 -0.2778 -0.0317  0.2461   918.8311  0.107157 -415.857359 -415.849926 -415.848982 -415.889548  26.313 -1362.794553 -1370.572527 -1378.277083 -1268.735347
20576    gdb_20577                 CC(O)C1=NON=C1       4.63883    1.503060    1.253040   2.8836   58.63 -0.2838 -0.0511  0.2327   937.4509  0.106514 -415.816014 -415.808534 -415.807589 -415.848464  26.543 -1336.850194 -1344.598675 -1352.302603 -1242.954767
20577    gdb_20578                 CC(O)C1=NON=N1       4.67999    1.549510    1.281650   2.1034   55.07 -0.2965 -0.0761  0.2204   907.1738  0.094091 -431.859750 -431.852360 -431.851416 -431.892055  25.917 -1215.690756 -1222.606533 -1229.718092 -1128.081714
20578    gdb_20579                Cc1c([nH]nc1N)C       3.26632    1.974660    1.252280   2.0922   71.71 -0.1944  0.0400  0.2344   964.3003  0.142997 -360.079031 -360.070299 -360.069354 -360.112196  31.326 -1625.958023 -1635.587148 -1645.070064 -1512.658763
20579    gdb_20580                   Cc1c(onc1N)C       3.28754    1.997950    1.264280   3.3774   68.07 -0.2243  0.0134  0.2376   945.0132  0.130169 -379.935462 -379.927087 -379.926142 -379.968328  30.016 -1548.138122 -1557.102715 -1565.992635 -1441.388801
20580    gdb_20581                Cc1c([nH]nc1O)C       3.28213    1.990250    1.258310   2.2731   67.56 -0.2099  0.0342  0.2441   942.4689  0.130601 -379.959632 -379.951121 -379.950177 -379.992905  30.162 -1563.305014 -1572.184266 -1581.074814 -1456.811089
20581    gdb_20582                   Cc1c(onc1O)C       3.30290    2.012830    1.270360   2.1771   64.09 -0.2407  0.0062  0.2469   923.7612  0.117841 -399.814702 -399.806563 -399.805619 -399.847798  28.672 -1484.631073 -1492.855206 -1501.152758 -1384.763643
20582    gdb_20583               Cc1c(cn[nH]1)C#C       3.53723    1.901490    1.246320   2.6783   72.72 -0.2213  0.0040  0.2253   919.1388  0.107715 -341.586003 -341.578414 -341.577470 -341.618252  27.546 -1465.867927 -1473.549264 -1481.253820 -1372.358418
20583    gdb_20584               Cc1c(cn[nH]1)C#N       3.52854    1.927640    1.256400   4.8590   66.55 -0.2574 -0.0180  0.2394   892.3166  0.097690 -357.692718 -357.685539 -357.684595 -357.725006  25.153 -1384.228378 -1391.277814 -1398.389374 -1297.120716
20584    gdb_20585                  Cc1c(cno1)C#C       3.59824    1.895140    1.251010   2.6415   68.94 -0.2393 -0.0241  0.2152   903.9658  0.094509 -361.437311 -361.429979 -361.429035 -361.469068  26.507 -1384.833297 -1391.787352 -1398.898911 -1297.752618
20585    gdb_20586                  Cc1c(cno1)C#N       3.58884    1.920900    1.261030   2.1321   63.02 -0.2763 -0.0469  0.2294   877.3367  0.084328 -377.541508 -377.534567 -377.533622 -377.573120  24.268 -1301.613681 -1307.923911 -1314.441847 -1220.819387
20586    gdb_20587               Cc1c(cn[nH]1)C=O       3.36611    1.873850    1.212880   5.1757   66.77 -0.2460 -0.0382  0.2078   930.8162  0.108262 -378.764015 -378.756576 -378.755632 -378.796698  25.929 -1440.896206 -1448.671042 -1456.375598 -1347.403013
20587    gdb_20588                  Cc1c(cno1)C=O       3.45990    1.860850    1.219220   3.3262   63.02 -0.2636 -0.0573  0.2063   914.2410  0.094908 -398.614975 -398.607759 -398.606815 -398.646965  25.074 -1359.643203 -1366.669421 -1373.780981 -1272.452710
20588    gdb_20589               Cc1c(nn[nH]1)C=O       3.42772    1.909600    1.235840   7.2348   63.16 -0.2533 -0.0493  0.2040   905.7567  0.095772 -394.794260 -394.786964 -394.786020 -394.826645  25.114 -1311.271044 -1318.246434 -1325.357994 -1223.968227
20589    gdb_20590                  Cc1c(nno1)C=O       3.48400    1.900920    1.239360   5.1413   60.23 -0.2684 -0.0650  0.2034   890.9633  0.081791 -414.653010 -414.645679 -414.644735 -414.684968  25.132 -1234.906337 -1240.971211 -1247.489775 -1154.073137
20590    gdb_20591                Cc1c(cn[nH]1)CO       3.33791    1.823220    1.250550   2.7197   67.38 -0.2250  0.0244  0.2494   950.4903  0.131791 -379.941064 -379.933027 -379.932083 -379.973899  28.653 -1551.653427 -1560.830119 -1569.720666 -1444.884653
20591    gdb_20592                   Cc1c(cno1)CO       3.24791    1.763380    1.207610   4.2807   64.06 -0.2467 -0.0048  0.2419   967.4195  0.118324 -399.793505 -399.785532 -399.784588 -399.826886  27.748 -1471.329765 -1479.658064 -1487.955616 -1371.641175
20592    gdb_20593                Cc1c(nn[nH]1)CO       3.29872    1.878020    1.272190   3.7855   63.22 -0.2448 -0.0011  0.2437   923.5291  0.119964 -395.981961 -395.974199 -395.973255 -396.014476  27.559 -1428.712491 -1437.172568 -1445.470119 -1328.120288
20593    gdb_20594                   Cc1c(nno1)CO       3.35026    1.878990    1.271850   2.8100   60.00 -0.2616 -0.0373  0.2243   908.7465  0.106316 -415.839817 -415.832121 -415.831177 -415.872304  27.078 -1351.786790 -1359.399730 -1367.104285 -1257.914582
20594    gdb_20595                  Cc1cn[nH]c1CO       3.20979    1.831320    1.193270   3.7859   67.23 -0.2219  0.0271  0.2490   979.8705  0.131574 -379.941033 -379.932870 -379.931925 -379.974326  28.706 -1551.633974 -1560.731600 -1569.621520 -1445.152599
20595    gdb_20596                Cc1c([nH]nn1)CO       3.40480    1.799210    1.203020   5.6100   63.51 -0.2375  0.0078  0.2453   958.6324  0.119365 -395.980279 -395.972250 -395.971306 -396.013612  27.748 -1427.657021 -1435.949552 -1444.247104 -1327.578121
20596    gdb_20597                     Cc1cnoc1CO       3.26648    1.874340    1.256240   2.1127   63.47 -0.2480 -0.0133  0.2346   932.5102  0.118850 -399.793373 -399.785592 -399.784647 -399.825997  27.571 -1471.246934 -1479.695715 -1487.992639 -1371.083320
20597    gdb_20598                   Cc1c(onn1)CO       3.38404    1.888040    1.261510   3.0132   60.04 -0.2608 -0.0371  0.2237   909.7723  0.106256 -415.837391 -415.829677 -415.828733 -415.869954  27.113 -1350.264454 -1357.866098 -1365.570653 -1256.439935
20598    gdb_20599              Cc1c(c(n[nH]1)N)N       3.33915    1.989050    1.266700   1.6995   68.00 -0.1963  0.0395  0.2358   936.4765  0.132324 -376.121788 -376.113311 -376.112366 -376.154296  30.905 -1504.184254 -1513.084214 -1521.974134 -1396.850094
20599    gdb_20600                 Cc1c(c(no1)N)N       3.38855    2.011850    1.278990   3.6916   64.93 -0.2111  0.0156  0.2267   916.2659  0.119526 -395.978521 -395.970404 -395.969460 -396.010812  29.564 -1426.553860 -1434.791171 -1443.088722 -1325.821095
20600    gdb_20601              Cc1c(c(n[nH]1)O)N       3.35761    2.002180    1.272240   1.1731   63.72 -0.2115  0.0335  0.2450   914.9900  0.119856 -396.002406 -395.994058 -395.993113 -396.035618  29.737 -1441.541913 -1449.634269 -1457.931193 -1341.387084
20601    gdb_20602                 Cc1c(c(no1)O)N       3.39047    2.024490    1.284050   2.2083   60.62 -0.2228  0.0060  0.2288   896.1598  0.106965 -415.856551 -415.848537 -415.847593 -415.889356  28.396 -1362.287526 -1369.700917 -1377.405473 -1268.614865
20602    gdb_20603                Cc1c([nH]nc1N)N       3.28264    2.014680    1.264660   3.0329   68.07 -0.1892  0.0482  0.2374   932.2218  0.131994 -376.124265 -376.115641 -376.114696 -376.157053  31.191 -1505.738593 -1514.546310 -1523.436230 -1398.580137
20603    gdb_20604                Cc1c([nH]nc1O)N       3.29885    2.034360    1.271870   2.7097   64.04 -0.1994  0.0430  0.2424   909.7159  0.119779 -396.005475 -395.997194 -395.996250 -396.037906  29.970 -1443.467738 -1451.602137 -1459.899688 -1342.822824
20604    gdb_20605                   Cc1c(noc1N)N       3.30195    2.048950    1.278460   3.7926   64.66 -0.2030  0.0324  0.2354   911.8096  0.119452 -395.984621 -395.976483 -395.975539 -396.016820  29.862 -1430.381665 -1438.605798 -1446.903350 -1329.591170
20605    gdb_20606                   Cc1c(onc1O)N       3.31584    2.066640    1.284970   2.7712   60.69 -0.2099  0.0259  0.2358   890.3838  0.107129 -415.864254 -415.856370 -415.855426 -415.896576  28.539 -1367.121228 -1374.616195 -1382.320751 -1273.145480
20606    gdb_20607               Cc1c(nn[nH]1)C#C       3.53794    1.962720    1.272430   4.8989   69.00 -0.2355 -0.0099  0.2256   892.0600  0.095639 -357.619844 -357.612523 -357.611579 -357.651622  26.409 -1338.499287 -1345.459617 -1352.571177 -1251.071596
20607    gdb_20608               Cc1c(nn[nH]1)C#N       3.53122    1.989230    1.282640   6.7017   62.91 -0.2735 -0.0324  0.2411   865.9625  0.085361 -373.723904 -373.716949 -373.716004 -373.755582  24.240 -1255.193703 -1261.494520 -1268.012456 -1174.080634
20608    gdb_20609                  Cc1c(nno1)C#C       3.58008    1.956650    1.275220   3.9577   65.82 -0.2497 -0.0451  0.2046   878.0609  0.081884 -377.477636 -377.470366 -377.469422 -377.509258  26.051 -1261.533426 -1267.637206 -1274.155769 -1180.745407
20609    gdb_20610                  Cc1c(nno1)C#N       3.56899    1.983570    1.285170   4.0799   59.93 -0.2895 -0.0682  0.2212   852.2028  0.071477 -393.579293 -393.572357 -393.571412 -393.610789  24.023 -1176.719937 -1182.144125 -1188.069065 -1102.230226
20610    gdb_20611                 Cc1cn[nH]c1C#C       3.42703    1.951480    1.253080   1.7231   73.81 -0.2273 -0.0168  0.2105   916.6501  0.107719 -341.583209 -341.575593 -341.574649 -341.615769  27.474 -1464.114666 -1471.779061 -1479.483617 -1370.800313
20611    gdb_20612                 Cc1cn[nH]c1C#N       3.41855    1.976680    1.262280   2.2136   67.55 -0.2609 -0.0411  0.2198   890.9377  0.097532 -357.686446 -357.679230 -357.678285 -357.718776  25.250 -1380.292642 -1387.318860 -1394.429792 -1293.211335
20612    gdb_20613                 Cc1cn[nH]c1C=O       3.31625    1.942570    1.234390   2.4714   67.63 -0.2575 -0.0631  0.1943   920.5708  0.108412 -378.763208 -378.755833 -378.754889 -378.795709  25.775 -1440.389806 -1448.204803 -1455.909359 -1346.782406
20613    gdb_20614               Cc1c([nH]nn1)C#C       3.55963    1.943930    1.267190   3.7680   69.97 -0.2420 -0.0329  0.2092   894.3559  0.095543 -357.621106 -357.613688 -357.612743 -357.653463  26.454 -1339.291204 -1346.190665 -1353.301597 -1252.226840
20614    gdb_20615               Cc1c([nH]nn1)C#N       3.54919    1.967880    1.275980   0.4000   63.89 -0.2770 -0.0584  0.2186   869.0668  0.085242 -373.722401 -373.715364 -373.714420 -373.754503  24.306 -1254.250556 -1260.499919 -1267.018482 -1173.403552
20615    gdb_20616               Cc1c([nH]nn1)C=O       3.51065    1.909420    1.246300   2.1057   63.45 -0.2739 -0.0766  0.1973   899.0888  0.096091 -394.799984 -394.792707 -394.791763 -394.832875  24.877 -1314.862906 -1321.850219 -1328.961778 -1227.877608
20616    gdb_20617              Cc1c(c(n[nH]1)N)O       3.43172    1.985990    1.274040   0.6835   64.51 -0.1976  0.0330  0.2306   916.8939  0.119703 -395.999516 -395.991126 -395.990182 -396.032314  29.896 -1439.728412 -1447.794412 -1456.091964 -1339.313794
20617    gdb_20618              Cc1c(c(n[nH]1)O)O       3.44514    2.006780    1.278240   1.0974   60.35 -0.1978  0.0317  0.2295   894.7561  0.106841 -415.879538 -415.871165 -415.870221 -415.912481  29.406 -1376.712075 -1383.900191 -1391.604746 -1283.126011
20618    gdb_20619                Cc1c(n[nH]c1O)N       3.29339    2.033640    1.269950   2.4421   63.63 -0.1957  0.0483  0.2440   910.0564  0.119505 -396.002878 -395.994494 -395.993550 -396.035359  30.212 -1441.838097 -1449.907863 -1458.205414 -1341.224559
20619    gdb_20620                Cc1c([nH]nc1O)O       3.30967    2.051420    1.276490   1.8911   59.58 -0.2085  0.0469  0.2554   888.2177  0.107110 -415.883791 -415.875623 -415.874679 -415.916545  29.024 -1379.380871 -1386.697626 -1394.402182 -1285.676207
20620    gdb_20621                    Cc1cnoc1C#C       3.43827    1.983590    1.267790   3.3156   70.44 -0.2435 -0.0425  0.2010   897.2933  0.094632 -361.431673 -361.424366 -361.423422 -361.463470  26.310 -1381.295401 -1388.265144 -1395.376703 -1294.239823
20621    gdb_20622                    Cc1cnoc1C#N       3.43419    2.007490    1.276950   4.3533   64.01 -0.2795 -0.0684  0.2111   872.2148  0.084283 -377.531802 -377.524859 -377.523915 -377.563399  24.240 -1295.523078 -1301.832054 -1308.350617 -1214.719372
20622    gdb_20623                    Cc1cnoc1C=O       3.33033    1.956270    1.241860   5.1307   63.90 -0.2701 -0.0800  0.1900   905.7458  0.094884 -398.605350 -398.598122 -398.597177 -398.637413  25.019 -1353.603429 -1360.622117 -1367.733049 -1266.458744
20623    gdb_20624                  Cc1c(onn1)C#C       3.57711    1.972680    1.281610   3.9180   66.88 -0.2581 -0.0627  0.1954   875.3237  0.082222 -377.474712 -377.467515 -377.466571 -377.506382  25.673 -1259.698590 -1265.848178 -1272.366741 -1178.940691
20624    gdb_20625                  Cc1c(onn1)C#N       3.57019    1.995550    1.290330   2.6580   60.63 -0.2946 -0.0898  0.2048   850.7046  0.071722 -393.572742 -393.565883 -393.564939 -393.604221  23.721 -1172.609126 -1178.081632 -1184.007199 -1098.108747
20625    gdb_20626                  Cc1c(onn1)C=O       3.52190    1.919910    1.252200   4.1637   60.07 -0.2841 -0.0973  0.1868   885.1792  0.082387 -414.647139 -414.639993 -414.639048 -414.679071  24.450 -1231.222231 -1237.403195 -1243.921131 -1150.372717
20626    gdb_20627                   Cc1cnn2c1CC2       3.96365    2.038000    1.381140   2.9404   72.37 -0.2235  0.0342  0.2577   888.6376  0.132669 -342.774983 -342.767801 -342.766857 -342.807599  25.738 -1584.111958 -1593.825797 -1602.716344 -1477.461783
20627    gdb_20628                 Cc1c2n(nn1)CC2       4.18552    2.025040    1.401010   4.9771   68.56 -0.2389  0.0122  0.2512   865.6326  0.120563 -358.812473 -358.805529 -358.804585 -358.844266  24.911 -1459.033099 -1468.007105 -1476.304656 -1358.243858
20628    gdb_20629                CC1=CC(=N)C=NO1       3.97082    1.867500    1.280230   1.4123   70.56 -0.2358 -0.0530  0.1828   904.6654  0.107654 -378.706637 -378.699681 -378.698737 -378.737843  25.846 -1404.890995 -1412.968918 -1420.673473 -1310.470970
20629    gdb_20630                CC1=CC(=N)N=NN1       4.05210    1.874940    1.292160   5.6120   70.73 -0.2206 -0.0514  0.1693   897.1470  0.108401 -374.885658 -374.878510 -374.877566 -374.917242  26.246 -1356.353173 -1364.309988 -1372.014543 -1261.810157
20630    gdb_20631                CC1=CC(=N)N=NO1       4.09381    1.859520    1.288930   2.5029   68.29 -0.2443 -0.0799  0.1645   886.6773  0.094000 -394.743734 -394.736430 -394.735486 -394.775507  26.319 -1279.565525 -1286.535895 -1293.647454 -1191.878672
20631    gdb_20632                CC1=CC(=N)NN=C1       3.83975    1.864770    1.265000   2.2297   73.52 -0.2085 -0.0474  0.1611   926.9466  0.121006 -358.863306 -358.856231 -358.855286 -358.894547  26.701 -1490.931264 -1499.823066 -1508.119990 -1389.795638
20632    gdb_20633                CC1=CC(=N)NN=N1       4.03416    1.879110    1.292170   0.1064   69.76 -0.2327 -0.0665  0.1662   897.8873  0.108498 -374.890167 -374.883202 -374.882257 -374.921353  25.929 -1359.182611 -1367.254260 -1374.958188 -1264.389847
20633    gdb_20634                CC1=CC(=N)ON=C1       3.90872    1.867790    1.273810   3.8225   69.65 -0.2368 -0.0695  0.1673   909.5698  0.107325 -378.711668 -378.704625 -378.703680 -378.743005  26.044 -1408.047992 -1416.071322 -1423.775250 -1313.710172
20634    gdb_20635                CC1=CC(=N)ON=N1       4.06706    1.873770    1.293010   2.8592   66.38 -0.2569 -0.0927  0.1642   885.6472  0.094338 -394.745667 -394.738527 -394.737583 -394.777141  25.928 -1280.778499 -1287.851781 -1294.963340 -1192.904022
20635    gdb_20636               Cc1cc(n[nH]1)C#C       7.09715    1.278080    1.090400   3.3017   74.07 -0.2271 -0.0025  0.2246  1042.5916  0.107638 -341.582930 -341.575382 -341.574438 -341.614989  27.507 -1463.939591 -1471.646657 -1479.351212 -1370.310856
20636    gdb_20637               Cc1cc(n[nH]1)C#N       7.11198    1.284480    1.095420   6.9872   67.70 -0.2618 -0.0266  0.2352  1014.3506  0.097531 -357.688554 -357.681421 -357.680477 -357.720387  25.234 -1381.615431 -1388.693732 -1395.805292 -1294.222252
20637    gdb_20638                  Cc1cc(no1)C#C       7.45485    1.281700    1.101160   3.2044   69.94 -0.2547 -0.0325  0.2223  1021.7467  0.094477 -361.433783 -361.426471 -361.425527 -361.465480  26.439 -1382.619445 -1389.586050 -1396.697610 -1295.501116
20638    gdb_20639                  Cc1cc(no1)C#N       7.47132    1.288070    1.106220   5.6316   63.89 -0.2828 -0.0585  0.2243   994.0058  0.084132 -377.535811 -377.528859 -377.527915 -377.567340  24.355 -1298.038762 -1304.342090 -1310.860653 -1217.192385
20639    gdb_20640               Cc1cc(=O)cn[nH]1       3.90950    1.860140    1.270430   5.7958   68.04 -0.2232 -0.0362  0.1870   903.9057  0.108914 -378.757423 -378.750439 -378.749495 -378.788759  25.783 -1436.759667 -1444.820020 -1452.524575 -1342.421219
20640    gdb_20641                  Cc1cc(=O)cno1       3.99333    1.868370    1.282980   3.3545   64.33 -0.2476 -0.0648  0.1828   884.7583  0.095178 -398.602203 -398.595341 -398.594397 -398.633422  25.026 -1351.628658 -1358.877015 -1365.988574 -1263.954356
20641    gdb_20642                CC1=CC(=O)N=NO1       2.30567    1.211290    0.802370   3.5553   57.70 -0.2545 -0.0522  0.2023  1303.5604  0.076604 -414.730841 -414.720129 -414.719185 -414.773482  30.840 -1283.745990 -1287.689256 -1294.207820 -1209.616469
20642    gdb_20643               Cc1cc(=O)[nH]nc1       3.90945    1.860080    1.270290   3.6041   67.37 -0.2369 -0.0572  0.1797   905.5127  0.109107 -378.770489 -378.763636 -378.762692 -378.801639  25.406 -1444.958699 -1453.101256 -1460.805811 -1350.503534
20643    gdb_20644                CC1=CC(=O)NN=N1       4.10330    1.877770    1.298540   1.7913   63.67 -0.2565 -0.0762  0.1802   876.0839  0.096512 -394.796104 -394.789342 -394.788397 -394.827208  24.697 -1312.428171 -1319.738651 -1326.849583 -1224.321515
20644    gdb_20645                  Cc1cc(=O)onc1       3.94287    1.870660    1.278760   5.7332   63.50 -0.2672 -0.0817  0.1855   889.3498  0.095211 -398.612804 -398.605941 -398.604997 -398.644013  25.016 -1358.280881 -1365.528610 -1372.640169 -1270.600303
20645    gdb_20646                CC1=CC(=O)ON=N1       4.11877    1.880000    1.301170   4.7289   60.09 -0.2764 -0.1039  0.1725   863.7057  0.082269 -414.645094 -414.638176 -414.637232 -414.676385  24.801 -1229.938975 -1236.263011 -1242.781575 -1148.687227
20646    gdb_20647               Cc1cc(n[nH]1)C=O       7.32871    1.242170    1.069230   5.9522   67.61 -0.2445 -0.0442  0.2004  1049.4036  0.107999 -378.759471 -378.752027 -378.751083 -378.791851  26.001 -1438.044805 -1445.816504 -1453.521060 -1344.361476
20647    gdb_20648                  Cc1cc(no1)C=O       7.60542    1.248630    1.079750   5.4638   63.12 -0.2657 -0.0713  0.1944  1029.0066  0.094545 -398.606927 -398.599614 -398.598670 -398.639041  25.225 -1354.593011 -1361.558361 -1368.669920 -1267.480329
20648    gdb_20649                Cc1cc(n[nH]1)CO       5.13605    1.293080    1.069640   1.6867   68.15 -0.2290  0.0266  0.2555  1091.0913  0.131291 -379.943052 -379.934797 -379.933853 -379.976610  28.991 -1552.900915 -1561.940810 -1570.831357 -1446.585830
20649    gdb_20650                   Cc1cc(no1)CO       5.33793    1.297820    1.079760   2.5735   64.44 -0.2479 -0.0036  0.2444  1069.3890  0.118208 -399.796887 -399.788898 -399.787953 -399.829927  27.914 -1473.452000 -1481.770260 -1490.067184 -1373.549430
20650    gdb_20651                    Cc1ccnn1C=O       3.34832    2.088900    1.296780   4.8535   67.01 -0.2570 -0.0479  0.2091   886.1429  0.108254 -378.762564 -378.755548 -378.754604 -378.793867  25.372 -1439.985690 -1448.025963 -1455.730519 -1345.626535
20651    gdb_20652                  CC1=CC=NNC1=N       3.38136    2.267760    1.368680   1.3586   72.91 -0.2092 -0.0474  0.1618   863.4343  0.121371 -358.865519 -358.858604 -358.857660 -358.896454  26.425 -1492.319941 -1501.312145 -1509.609696 -1390.992298
20652    gdb_20653                 Cc1ccn[nH]c1=O       3.39813    2.287790    1.378760   2.7744   67.29 -0.2354 -0.0568  0.1787   843.6567  0.109376 -378.772692 -378.765925 -378.764980 -378.803632  25.218 -1446.341102 -1454.537624 -1462.241552 -1351.754160
20653    gdb_20654                  CC1=CC=NOC1=N       3.38181    2.298150    1.379800   3.1437   68.93 -0.2381 -0.0698  0.1683   846.4592  0.107634 -378.713559 -378.706634 -378.705690 -378.744686  25.823 -1409.234612 -1417.331988 -1425.036543 -1314.765014
20654    gdb_20655                    Cc1ccnoc1=O       3.42573    2.306920    1.390270   4.9975   63.40 -0.2660 -0.0817  0.1843   827.4227  0.095415 -398.614340 -398.607544 -398.606599 -398.645405  24.862 -1359.244735 -1366.534507 -1373.645439 -1271.473796
20655    gdb_20656                  Cc1cnn(c1)C=O       7.16008    1.299930    1.107730   4.7429   68.20 -0.2569 -0.0458  0.2112  1020.8541  0.107923 -378.762181 -378.754961 -378.754016 -378.794023  25.525 -1439.745354 -1447.657615 -1455.361543 -1345.724426
20656    gdb_20657                  Cc1cn(nn1)C=O       7.61163    1.313310    1.127880   5.3285   63.68 -0.2706 -0.0683  0.2023   992.8995  0.095308 -394.795798 -394.788579 -394.787635 -394.827837  24.906 -1312.236153 -1319.259861 -1326.371421 -1224.716218
20657    gdb_20658                   Cc1cnc(nn1)N       5.87996    1.609500    1.274360   2.1519   68.57 -0.2229 -0.0566  0.1662   916.1326  0.108384 -374.932694 -374.925435 -374.924491 -374.964392  26.607 -1385.868687 -1393.755847 -1401.460403 -1291.397207
20658    gdb_20659                   Cc1cnc(nn1)O       5.95584    1.612800    1.279210   3.7990   63.17 -0.2359 -0.0710  0.1650   894.3696  0.096349 -394.807723 -394.800890 -394.799946 -394.839267  24.711 -1319.719198 -1326.985125 -1334.096684 -1231.888646
20659    gdb_20660                     Cc1cnncc1C       3.26263    2.200230    1.335730   4.8766   72.99 -0.2245 -0.0403  0.1843   901.8213  0.131365 -342.818008 -342.810594 -342.809649 -342.849554  27.331 -1611.110532 -1620.678789 -1629.568709 -1503.788923
20660    gdb_20661                    Cc1cnnn1C=O       3.37672    2.095130    1.303440   5.8574   62.53 -0.2731 -0.0699  0.2031   868.2601  0.095689 -394.794260 -394.787226 -394.786282 -394.825730  24.718 -1311.271044 -1318.410842 -1325.522401 -1223.394056
20661    gdb_20662                  CC1=CN=NNC1=N       3.41863    2.289720    1.382830   0.9975   68.86 -0.2337 -0.0664  0.1673   841.5116  0.108940 -374.890327 -374.883486 -374.882542 -374.921267  25.644 -1359.283013 -1367.432472 -1375.137028 -1264.335881
20662    gdb_20663                 Cc1cnn[nH]c1=O       3.42826    2.311270    1.392290   1.4456   63.34 -0.2584 -0.0761  0.1823   822.3018  0.096876 -394.795936 -394.789226 -394.788282 -394.826895  24.491 -1312.322749 -1319.665860 -1326.777419 -1224.125104
20663    gdb_20664                  CC1=CN=NOC1=N       3.41256    2.310720    1.389450   2.6271   65.42 -0.2602 -0.0928  0.1675   826.3724  0.094693 -394.745897 -394.738844 -394.737899 -394.777210  25.727 -1280.922827 -1288.050701 -1295.161633 -1192.947320
20664    gdb_20665                    Cc1cnnoc1=O       3.45412    2.323030    1.400810   4.2898   59.82 -0.2787 -0.1043  0.1744   807.0568  0.082493 -414.644976 -414.638072 -414.637128 -414.676184  24.721 -1229.864929 -1236.197750 -1242.716314 -1148.561098
20665    gdb_20666                 Cc1c[nH]nc1C#C       3.46189    1.968350    1.264650   2.7634   72.31 -0.2278 -0.0037  0.2241   910.5320  0.107630 -341.581028 -341.573467 -341.572523 -341.613212  27.550 -1462.746069 -1470.444977 -1478.149533 -1369.195773
20666    gdb_20667                 Cc1c[nH]nc1C#N       3.44641    1.993920    1.273070   6.2987   66.27 -0.2629 -0.0278  0.2351   885.6444  0.097532 -357.686524 -357.679372 -357.678427 -357.718595  25.242 -1380.341587 -1387.407966 -1394.518898 -1293.097756
20667    gdb_20668                 Cc1c[nH]nc1C=O       3.28520    1.931400    1.225560   5.4834   66.39 -0.2441 -0.0462  0.1979   926.2465  0.108178 -378.755809 -378.748469 -378.747525 -378.787764  25.991 -1435.746867 -1443.583827 -1451.288382 -1341.796847
20668    gdb_20669                  Cc1c[nH]nc1CO       3.18488    1.879460    1.274390   2.8671   66.78 -0.2335  0.0220  0.2554   942.5427  0.131909 -379.943144 -379.935168 -379.934224 -379.975743  28.771 -1552.958646 -1562.173615 -1571.064163 -1446.041780
20669    gdb_20670                 Cc1c[nH]ncc1=O       3.39145    2.246180    1.362470   5.0417   67.65 -0.2263 -0.0369  0.1894   850.1638  0.109213 -378.756870 -378.749987 -378.749043 -378.787900  25.621 -1436.412654 -1444.536386 -1452.240941 -1341.882188
20670    gdb_20671                  CC1=CNN=NC1=N       3.38138    2.320330    1.387690   4.8602   69.63 -0.2206 -0.0508  0.1699   840.3487  0.108768 -374.884952 -374.877970 -374.877026 -374.916152  26.031 -1355.910152 -1363.971133 -1371.675688 -1261.126173
20671    gdb_20672                    Cc1conc1C#C       3.47351    1.965230    1.264930   3.3284   67.81 -0.2604 -0.0348  0.2255   896.9207  0.094622 -361.429049 -361.421750 -361.420806 -361.460809  26.379 -1379.648818 -1386.623580 -1393.735140 -1292.570021
20672    gdb_20673                    Cc1conc1C#N       3.45716    1.990670    1.273230   4.9915   62.08 -0.2850 -0.0611  0.2240   872.4969  0.084294 -377.530793 -377.523853 -377.522909 -377.562395  24.291 -1294.889922 -1301.200780 -1307.719343 -1214.089353
20673    gdb_20674                    Cc1conc1C=O       3.30321    1.923570    1.224900   5.2918   61.61 -0.2666 -0.0743  0.1923   913.9599  0.094828 -398.600460 -398.593231 -398.592287 -398.632401  25.131 -1350.534910 -1357.552971 -1364.664530 -1263.313669
20674    gdb_20675                     Cc1conc1CO       3.19963    1.881480    1.276780   2.0634   62.75 -0.2550 -0.0100  0.2450   927.3174  0.118885 -399.793950 -399.786194 -399.785250 -399.826409  27.626 -1471.609006 -1480.073475 -1488.371027 -1371.341853
20675    gdb_20676                  CC1=CON=CC1=N       3.35331    2.245500    1.356050   0.7582   68.79 -0.2363 -0.0544  0.1819   855.5730  0.108058 -378.703299 -378.696455 -378.695510 -378.734282  25.634 -1402.796370 -1410.944574 -1418.648502 -1308.236411
20676    gdb_20677                    Cc1concc1=O       3.37783    2.251570    1.362300   2.5640   63.18 -0.2516 -0.0673  0.1843   837.5680  0.095568 -398.598598 -398.591798 -398.590854 -398.629665  24.849 -1349.366488 -1356.653750 -1363.765310 -1261.596804
20677    gdb_20678                  CC1=CON=NC1=N       3.31049    2.330200    1.379130   2.0987   66.16 -0.2459 -0.0803  0.1656   831.7173  0.094533 -394.739311 -394.732217 -394.731273 -394.770674  25.978 -1276.790052 -1283.892199 -1291.003759 -1188.845921
20678    gdb_20679                  CC1=CON=NC1=O       3.29098    1.026000    0.807720   3.7579   57.93 -0.2506 -0.0521  0.1985  1312.8685  0.076914 -414.720727 -414.709837 -414.708893 -414.763346  30.588 -1277.399364 -1281.230933 -1287.749497 -1203.256038
20679    gdb_20680                CC1=NC(=N)C=NN1       3.84460    1.991860    1.322930   4.6474   69.27 -0.2272 -0.0435  0.1837   880.9999  0.109051 -374.914770 -374.907616 -374.906672 -374.946655  25.904 -1374.621215 -1382.574264 -1390.278820 -1280.267080
20680    gdb_20681                CC1=NC(=N)C=NO1       3.93536    1.995940    1.335250   1.7819   65.33 -0.2611 -0.0653  0.1958   862.5346  0.095661 -394.764894 -394.757946 -394.757001 -394.796519  24.941 -1292.843615 -1300.037378 -1307.148310 -1205.063891
20681    gdb_20682                CC1=NC(=N)N=NN1       4.03469    2.007970    1.378690   5.3347   65.26 -0.2472 -0.0668  0.1803   845.6412  0.096543 -390.941230 -390.934310 -390.933366 -390.972632  25.102 -1242.620932 -1249.831638 -1256.943198 -1154.341084
20682    gdb_20683                CC1=NC(=N)N=NO1       2.45069    1.260530    0.855840   1.2133   58.41 -0.2639 -0.0386  0.2253  1243.0596  0.076899 -410.910517 -410.899729 -410.898785 -410.951042  31.430 -1235.619187 -1239.514135 -1246.032699 -1159.801667
20683    gdb_20684                CC1=NC(=N)NN=C1       3.81056    1.996270    1.320690   3.4857   69.30 -0.2257 -0.0692  0.1565   883.4144  0.108736 -374.911111 -374.904063 -374.903119 -374.942655  25.900 -1372.325160 -1380.344725 -1388.049280 -1277.757044
20684    gdb_20685                CC1=NC(=N)NN=N1       4.00415    2.010230    1.349440   1.9638   65.11 -0.2517 -0.0875  0.1642   855.0391  0.096388 -390.940780 -390.933844 -390.932900 -390.972267  25.067 -1242.338553 -1249.539219 -1256.650778 -1154.112043
20685    gdb_20686                CC1=NC(=N)ON=C1       3.87200    2.000170    1.329720   4.0967   65.29 -0.2561 -0.0920  0.1640   866.5581  0.095035 -394.759296 -394.752254 -394.751310 -394.791347  25.233 -1289.330820 -1296.465597 -1303.577156 -1201.818414
20686    gdb_20687                CC1=NC(=N)ON=N1       4.04474    2.006390    1.357290   2.4300   61.66 -0.2710 -0.1127  0.1582   840.6383  0.082142 -410.794838 -410.787728 -410.786784 -410.826934  25.081 -1163.029573 -1169.232500 -1175.751063 -1081.922780
20687    gdb_20688               Cc1[nH]nc(n1)C#C       6.87826    1.351890    1.137860   3.3676   69.21 -0.2403 -0.0142  0.2261   994.4947  0.095941 -357.644968 -357.637533 -357.636589 -357.677790  26.313 -1354.264823 -1361.153617 -1368.265177 -1267.492251
20688    gdb_20689                  Cc1nc(no1)C#C       7.25153    1.351590    1.147390   1.7962   65.03 -0.2684 -0.0448  0.2236   975.3579  0.082868 -377.497458 -377.490281 -377.489337 -377.529265  25.286 -1273.971909 -1280.134048 -1286.652611 -1193.299980
20689    gdb_20690                  Cc1nc(no1)C#N       7.27184    1.357950    1.152480   5.2260   59.12 -0.3090 -0.0724  0.2366   948.8364  0.072426 -393.596886 -393.590061 -393.589117 -393.628518  23.273 -1187.759703 -1193.253544 -1199.179112 -1113.355333
20690    gdb_20691                  Cc1nc(=O)cno1       3.96160    1.999770    1.339980   3.0992   59.25 -0.2611 -0.0779  0.1831   842.6443  0.083207 -414.662766 -414.655897 -414.654953 -414.694437  24.119 -1241.028314 -1247.383098 -1253.901661 -1160.015020
20691    gdb_20692                CC1=NC(=O)N=NO1       2.37484    1.252290    0.847940   2.5389   53.11 -0.2821 -0.0417  0.2404  1241.0018  0.066227 -430.821166 -430.810736 -430.809792 -430.862812  29.238 -1191.821569 -1195.052612 -1200.978180 -1123.445050
20692    gdb_20693               Cc1cn[nH]c(=O)n1       3.87795    1.995690    1.328440   4.2598   63.25 -0.2561 -0.0793  0.1768   861.7276  0.096935 -394.820621 -394.813814 -394.812870 -394.851966  24.577 -1327.812809 -1335.095051 -1342.206610 -1239.857383
20693    gdb_20694               Cc1nc(=O)[nH]nn1       4.07183    2.012770    1.358200   2.0688   59.16 -0.2601 -0.0983  0.1618   833.1705  0.084456 -410.848806 -410.842078 -410.841134 -410.880128  23.833 -1196.894979 -1203.337614 -1209.856177 -1115.302494
20694    gdb_20695                  Cc1cnoc(=O)n1       3.90575    2.007140    1.336770   5.7594   59.27 -0.2743 -0.1042  0.1701   846.2787  0.082949 -414.661762 -414.654902 -414.653958 -414.693429  24.219 -1240.398295 -1246.758727 -1253.277290 -1159.382491
20695    gdb_20696                  Cc1nc(=O)onn1       4.08746    2.015460    1.361160   4.2089   55.58 -0.2832 -0.1253  0.1579   820.9300  0.070059 -430.695818 -430.688867 -430.687923 -430.727943  23.980 -1113.164570 -1118.578718 -1124.504286 -1038.813539
20696    gdb_20697                  Cc1nc(no1)C=O       7.50661    1.307370    1.121220   4.4832   58.11 -0.2750 -0.0828  0.1922   984.4437  0.082992 -414.672357 -414.665181 -414.664237 -414.704543  24.130 -1247.046753 -1253.208892 -1259.727455 -1166.356626
20697    gdb_20698                Cc1[nH]nc(n1)CO       4.78358    1.427950    1.133860   4.5843   62.99 -0.2518  0.0069  0.2588  1021.7200  0.120116 -396.011970 -396.003997 -396.003053 -396.045952  27.493 -1447.543409 -1455.871081 -1464.168632 -1347.871762
20698    gdb_20699                   Cc1nc(no1)CO       5.05292    1.402160    1.142140   2.9806   59.45 -0.2779 -0.0252  0.2527  1007.6172  0.107021 -415.866179 -415.858466 -415.857522 -415.899078  26.571 -1368.329183 -1375.931454 -1383.636010 -1274.715508
20699    gdb_20700                   Cc1ncc(nn1)N       5.89465    1.602390    1.271020   3.2001   68.70 -0.2245 -0.0588  0.1657   918.3072  0.108238 -374.926998 -374.919805 -374.918860 -374.958415  26.607 -1382.294395 -1390.222972 -1397.926900 -1287.646585
20700    gdb_20701                   Cc1ncc(nn1)O       5.94337    1.611900    1.278020   1.1486   63.46 -0.2386 -0.0699  0.1687   894.1130  0.096249 -394.807198 -394.800424 -394.799480 -394.838331  24.826 -1319.389756 -1326.692705 -1333.804265 -1231.301297
20701    gdb_20702                    Cc1ncnn1C=O       3.52231    2.066590    1.313120   3.5586   61.90 -0.2816 -0.0629  0.2187   862.2305  0.096576 -394.824781 -394.817823 -394.816879 -394.856244  24.324 -1330.423246 -1337.610735 -1344.722294 -1242.541866
20702    gdb_20703                  CC1=NC=NNC1=N       3.38532    2.375370    1.407840   1.3394   68.66 -0.2255 -0.0644  0.1611   831.1987  0.109275 -374.915104 -374.908248 -374.907304 -374.946119  25.653 -1374.830803 -1382.970850 -1390.675406 -1279.930735
20703    gdb_20704               Cc1c(=O)[nH]ncn1       3.39370    2.398920    1.417590   0.9658   63.21 -0.2477 -0.0756  0.1720   811.9164  0.097287 -394.820159 -394.813471 -394.812527 -394.851120  24.454 -1327.522900 -1334.879815 -1341.991375 -1239.326510
20704    gdb_20705                  CC1=NC=NOC1=N       3.37835    2.410890    1.419040   1.1967   64.39 -0.2594 -0.0883  0.1710   814.5600  0.095589 -394.762698 -394.755827 -394.754883 -394.793987  25.004 -1291.465605 -1298.707687 -1305.819246 -1203.475038
20705    gdb_20706                  Cc1c(=O)oncn1       3.41340    2.422930    1.429420   3.0022   59.11 -0.2666 -0.1023  0.1643   795.9364  0.083370 -414.661019 -414.654299 -414.653355 -414.692148  24.062 -1239.932056 -1246.380339 -1252.898902 -1158.578652
20706    gdb_20707                  Cc1ccn(n1)C=O       5.02751    1.505090    1.166700   4.3022   68.36 -0.2657 -0.0443  0.2215   976.5439  0.107864 -378.765796 -378.758667 -378.757723 -378.797414  25.568 -1442.013799 -1449.983164 -1457.687719 -1347.852309
20707    gdb_20708                  Cc1ncn(n1)C=O       5.46922    1.490360    1.179760   2.5170   63.28 -0.2809 -0.0604  0.2205   953.1919  0.096346 -394.826265 -394.819268 -394.818324 -394.857854  24.420 -1331.354470 -1338.517485 -1345.629045 -1243.552156
20708    gdb_20709                  Cc1cnn(n1)C=O       7.00144    1.367890    1.152510   3.9865   64.48 -0.2802 -0.0632  0.2169   975.6684  0.096256 -394.807036 -394.800020 -394.799076 -394.838690  24.409 -1319.288099 -1326.439192 -1333.550751 -1231.526573
20709    gdb_20710                  Cc1nnn(n1)C=O       7.50075    1.374570    1.170110   3.6563   59.70 -0.2956 -0.0863  0.2093   950.6413  0.083702 -410.842866 -410.835841 -410.834897 -410.874758  23.741 -1193.167575 -1199.423840 -1205.942404 -1111.932770
20710    gdb_20711                 Cc1cc2n(n1)CC2       6.38095    1.593860    1.306870   2.5828   73.18 -0.2258  0.0385  0.2643   935.5063  0.132473 -342.778226 -342.771079 -342.770135 -342.810281  25.891 -1586.146969 -1595.882771 -1604.773319 -1479.144762
20711    gdb_20712                 Cc1nc2n(n1)CC2       6.57329    1.643450    1.348360   3.0687   68.39 -0.2426  0.0267  0.2693   900.1428  0.120931 -358.839367 -358.832389 -358.831445 -358.871333  24.801 -1475.909326 -1484.861997 -1493.159548 -1375.228644
20712    gdb_20713                   Cc1ccc(nn1)C       5.61394    1.527960    1.219230   3.7167   74.79 -0.2222 -0.0407  0.1815   992.4055  0.130589 -342.821975 -342.814246 -342.813302 -342.854455  27.766 -1613.599860 -1622.970452 -1631.861000 -1506.864345
20713    gdb_20714               Cc1cc([nH]n1)C#C       7.31314    1.269110    1.088750   1.3277   75.34 -0.2303 -0.0177  0.2126  1043.1256  0.107622 -341.585341 -341.577807 -341.576863 -341.617231  27.563 -1465.452516 -1473.168366 -1480.872922 -1371.717731
20714    gdb_20715               Cc1cc([nH]n1)C#N       7.28669    1.276420    1.093530   2.6253   68.85 -0.2643 -0.0428  0.2215  1015.1372  0.097401 -357.688331 -357.681182 -357.680238 -357.720076  25.356 -1381.475496 -1388.543758 -1395.655317 -1294.027097
20715    gdb_20716                CC1=NNC(=N)C=C1       5.56254    1.567140    1.232010   2.3516   74.12 -0.2069 -0.0496  0.1573   951.0553  0.120911 -358.864270 -358.857221 -358.856277 -358.895413  26.783 -1491.536182 -1500.444300 -1508.741852 -1390.339061
20716    gdb_20717                CC1=NNC(=N)C=N1       5.73410    1.617890    1.271770   1.1007   70.15 -0.2202 -0.0726  0.1476   914.3298  0.109083 -374.913693 -374.906756 -374.905812 -374.944872  25.818 -1373.945388 -1382.034607 -1389.739162 -1279.148231
20717    gdb_20718                CC1=NNC(=N)N=C1       5.72616    1.617350    1.271080   3.2641   69.94 -0.2198 -0.0747  0.1451   914.9862  0.109170 -374.915497 -374.908505 -374.907561 -374.946975  25.708 -1375.077414 -1383.132120 -1390.836675 -1280.467883
20718    gdb_20719               Cc1nc([nH]n1)C#C       7.08190    1.342410    1.136440   2.2187   70.37 -0.2473 -0.0331  0.2142   994.5938  0.096168 -357.646326 -357.639062 -357.638118 -357.677916  26.225 -1355.116981 -1362.113079 -1369.224638 -1267.571318
20719    gdb_20720               Cc1ccc(=O)[nH]n1       5.62064    1.571420    1.237490   3.5765   67.89 -0.2340 -0.0600  0.1740   928.3140  0.109040 -378.771056 -378.764241 -378.763296 -378.802060  25.471 -1445.314497 -1453.480899 -1461.184827 -1350.767716
20720    gdb_20721               Cc1ncc(=O)[nH]n1       5.78780    1.618590    1.274820   2.2302   63.91 -0.2477 -0.0814  0.1663   893.3568  0.097023 -394.816664 -394.809951 -394.809007 -394.847636  24.641 -1325.329756 -1332.670984 -1339.782543 -1237.140269
20721    gdb_20722               Cc1cnc(=O)[nH]n1       5.79956    1.615060    1.273240   4.6156   63.71 -0.2532 -0.0839  0.1694   895.0405  0.097018 -394.817603 -394.810839 -394.809895 -394.848827  24.547 -1325.918987 -1333.228212 -1340.339771 -1237.887632
20722    gdb_20723                Cc1c([nH]nc1C)C       3.24208    1.931540    1.238300   2.3369   75.18 -0.2193  0.0341  0.2534   997.8790  0.153532 -344.030575 -344.021517 -344.020573 -344.065210  31.574 -1744.155618 -1754.469356 -1764.545895 -1625.401422
20723    gdb_20724              Cc1c(c(n[nH]1)C)N       3.32716    1.945690    1.252160   1.8422   71.78 -0.1984  0.0344  0.2328   969.6204  0.142826 -360.073355 -360.064518 -360.063574 -360.106747  31.279 -1622.396282 -1631.959519 -1641.443062 -1509.239466
20724    gdb_20725              Cc1c(c(n[nH]1)C)O       3.40027    1.947440    1.257690   0.9481   68.24 -0.2006  0.0309  0.2315   950.3270  0.129999 -379.951397 -379.942568 -379.941624 -379.985197  30.585 -1558.137477 -1566.817182 -1575.707729 -1451.974250
20725    gdb_20726               Cc1cc([nH]n1)C=O       7.40007    1.263500    1.086510   2.2398   68.65 -0.2577 -0.0636  0.1941  1035.3315  0.108232 -378.766284 -378.758945 -378.758000 -378.798324  25.895 -1442.320024 -1450.157611 -1457.861539 -1348.423342
20726    gdb_20727                Cc1cc([nH]n1)CO       6.55592    1.202290    1.055780   1.8578   67.86 -0.2344  0.0196  0.2540  1104.3734  0.131766 -379.945913 -379.937902 -379.936958 -379.978813  28.662 -1554.696218 -1563.889225 -1572.779772 -1447.968232
20727    gdb_20728                Cc1nc([nH]n1)CO       6.85376    1.276800    1.090950   3.2623   63.22 -0.2438  0.0234  0.2672  1053.3870  0.119752 -396.011894 -396.003765 -396.002820 -396.046543  27.768 -1447.495718 -1455.725499 -1464.022423 -1348.242620
20728    gdb_20729                Cc1c(n[nH]c1N)C       3.25951    1.970170    1.250820   2.9725   71.56 -0.2001  0.0431  0.2432   965.3539  0.142791 -360.075643 -360.066885 -360.065941 -360.108707  31.357 -1623.832022 -1633.444833 -1642.928376 -1510.469384
20729    gdb_20730              Cc1c(c([nH]n1)N)N       3.32912    1.990620    1.266770   2.1080   67.82 -0.1955  0.0459  0.2413   936.3563  0.132374 -376.120024 -376.111619 -376.110675 -376.152442  30.748 -1503.077328 -1512.022469 -1520.913016 -1395.686693
20730    gdb_20731              Cc1c(c([nH]n1)N)O       3.39804    1.986640    1.270670   1.8986   64.33 -0.1965  0.0394  0.2359   918.4504  0.119276 -395.995501 -395.986981 -395.986037 -396.028366  30.215 -1437.208963 -1445.193388 -1453.490939 -1336.836388
20731    gdb_20732                Cc1c(n[nH]c1O)C       3.26884    1.988350    1.255580   2.6205   67.11 -0.2078  0.0464  0.2542   943.2251  0.130016 -379.954138 -379.945446 -379.944502 -379.988206  30.468 -1559.857480 -1568.623153 -1577.513700 -1453.862424
20732    gdb_20733              Cc1c(c([nH]n1)O)N       3.34651    2.009100    1.273810   2.1063   63.31 -0.2070  0.0469  0.2539   913.5573  0.120276 -395.999682 -395.991728 -395.990784 -396.031664  29.296 -1439.832578 -1448.172173 -1456.469724 -1338.905913
20733    gdb_20734              Cc1c(c([nH]n1)O)O       3.40496    2.005460    1.275840   2.1757   59.85 -0.2050  0.0416  0.2466   896.3750  0.107026 -415.873046 -415.864994 -415.864050 -415.905176  29.059 -1372.638287 -1380.027833 -1387.732388 -1278.542057
20734    gdb_20735               Cc1c(c[nH]n1)C#C       3.57937    1.902420    1.251810   1.8071   72.36 -0.2229  0.0029  0.2258   915.9686  0.107624 -341.585986 -341.578461 -341.577517 -341.617845  27.685 -1465.857259 -1473.578757 -1481.283313 -1372.103022
20735    gdb_20736               Cc1c(c[nH]n1)C#N       3.55893    1.926800    1.259780   4.3922   66.35 -0.2608 -0.0204  0.2404   890.6405  0.097631 -357.692558 -357.685477 -357.684533 -357.724218  25.269 -1384.127977 -1391.238909 -1398.350468 -1296.626239
20736    gdb_20737               Cc1c(c[nH]n1)C=O       3.40524    1.866630    1.214800   2.4784   66.23 -0.2463 -0.0421  0.2042   929.5453  0.108411 -378.764630 -378.757361 -378.756417 -378.796402  25.920 -1441.282124 -1449.163637 -1456.868193 -1347.217270
20737    gdb_20738                Cc1c(c[nH]n1)CO       3.32584    1.758810    1.167140   1.8482   66.78 -0.2258  0.0348  0.2606   991.0570  0.131289 -379.941396 -379.933202 -379.932258 -379.974793  29.013 -1551.861760 -1560.939933 -1569.830480 -1445.445646
20738    gdb_20739               Cc1c(=O)cc[nH]n1       3.33452    2.334100    1.384600   4.8095   67.66 -0.2242 -0.0323  0.1919   840.7076  0.109028 -378.759488 -378.752628 -378.751684 -378.790451  25.765 -1438.055473 -1446.193637 -1453.898192 -1343.482964
20739    gdb_20740                  CC1=NNC=NC1=N       3.33452    2.421040    1.414720   3.8884   68.52 -0.2267 -0.0367  0.1900   828.4181  0.109655 -374.920248 -374.913384 -374.912439 -374.951329  25.631 -1378.058710 -1386.193736 -1393.897664 -1283.200057
20740    gdb_20741               Cc1c(n[nH]n1)C#C       3.58317    1.967260    1.280050   0.6421   68.17 -0.2423 -0.0221  0.2202   887.5990  0.096118 -357.625358 -357.618009 -357.617064 -357.657441  26.280 -1341.959372 -1348.902132 -1356.013064 -1254.723071
20741    gdb_20742               Cc1c(n[nH]n1)C#N       3.56784    1.991270    1.288200   4.0314   62.30 -0.2810 -0.0471  0.2339   863.0251  0.085889 -373.728697 -373.721739 -373.720795 -373.760650  24.060 -1258.201353 -1264.500288 -1271.018852 -1177.260850
20742    gdb_20743               Cc1c(n[nH]n1)C=O       3.47408    1.904750    1.239710   3.3187   62.14 -0.2577 -0.0615  0.1962   903.1409  0.096613 -394.799416 -394.792255 -394.791311 -394.831327  24.779 -1314.506481 -1321.566584 -1328.678144 -1226.906224
20743    gdb_20744                Cc1c(n[nH]n1)CO       3.27800    1.890450    1.289010   0.9691   62.69 -0.2534 -0.0023  0.2511   918.5736  0.120316 -395.987684 -395.979862 -395.978918 -396.020351  27.568 -1432.303725 -1440.726151 -1449.023703 -1331.806904
20744    gdb_20745                  CC1=NNN=CC1=N       3.37377    2.345100    1.395210   1.8048   69.97 -0.2208 -0.0408  0.1800   836.3972  0.109257 -374.891074 -374.884171 -374.883227 -374.922115  25.802 -1359.751762 -1367.862316 -1375.566871 -1264.868009
20745    gdb_20746                  CC1=NNN=NC1=N       3.38653    2.431740    1.427710   2.6413   65.68 -0.2430 -0.0646  0.1784   808.6864  0.096649 -390.917213 -390.910321 -390.909377 -390.948680  25.110 -1227.550049 -1234.778325 -1241.889884 -1139.310988
20746    gdb_20747                  Cc1cc(on1)C#C       7.55125    1.282420    1.103770   2.9023   71.82 -0.2480 -0.0425  0.2054  1020.9248  0.094551 -361.434433 -361.427178 -361.426233 -361.465946  26.399 -1383.027326 -1390.029699 -1397.140631 -1295.793535
20747    gdb_20748                  Cc1cc(on1)C#N       7.51468    1.289270    1.108050   4.5043   65.18 -0.2855 -0.0694  0.2161   994.0972  0.084169 -377.534186 -377.527286 -377.526342 -377.565532  24.343 -1297.019060 -1303.355018 -1309.873582 -1216.057849
20748    gdb_20749                CC1=NOC(=N)C=C1       5.51685    1.602520    1.251460   3.6650   69.87 -0.2370 -0.0712  0.1658   926.9314  0.107328 -378.713105 -378.706108 -378.705164 -378.744331  26.116 -1408.949723 -1417.001918 -1424.706474 -1314.542249
20749    gdb_20750                CC1=NOC(=N)C=N1       5.66782    1.651390    1.288990   1.5343   65.54 -0.2576 -0.0918  0.1657   892.0225  0.095396 -394.760565 -394.753660 -394.752716 -394.791865  25.211 -1290.127129 -1297.347875 -1304.459434 -1202.143464
20750    gdb_20751                CC1=NOC(=N)N=C1       5.68850    1.642270    1.284530   4.2467   65.55 -0.2551 -0.0957  0.1594   895.2727  0.095189 -394.756807 -394.749806 -394.748862 -394.789070  25.201 -1287.768950 -1294.929455 -1302.041014 -1200.389576
20751    gdb_20752                  Cc1nc(on1)C#C       7.33185    1.354770    1.151650   1.3657   66.56 -0.2729 -0.0594  0.2135   973.2789  0.083045 -377.496736 -377.489689 -377.488745 -377.528073  25.182 -1273.518848 -1279.762562 -1286.281126 -1192.551989
20752    gdb_20753                  Cc1nc(on1)C#N       7.31239    1.360960    1.155650   3.3847   60.35 -0.3106 -0.0885  0.2222   947.9823  0.072479 -393.592991 -393.586273 -393.585328 -393.624161  23.275 -1185.315555 -1190.876540 -1196.801480 -1110.621277
20753    gdb_20754                  Cc1ccc(=O)on1       5.59250    1.600940    1.254350   5.4891   63.74 -0.2665 -0.0844  0.1821   907.1501  0.095186 -398.613502 -398.606682 -398.605738 -398.644577  25.096 -1358.718882 -1365.993594 -1373.105154 -1270.954219
20754    gdb_20755                  Cc1ncc(=O)on1       5.74866    1.648690    1.291480   3.4462   59.63 -0.2670 -0.1078  0.1592   872.9301  0.083204 -414.657993 -414.651265 -414.650321 -414.689110  24.232 -1238.033214 -1244.476476 -1250.995040 -1156.672279
20755    gdb_20756                  Cc1cnc(=O)on1       5.77343    1.642470    1.288950   5.7492   59.47 -0.2754 -0.1088  0.1666   875.3584  0.083092 -414.658582 -414.651773 -414.650828 -414.690236  24.199 -1238.402817 -1244.795251 -1251.313187 -1157.378855
20756    gdb_20757                   Cc1c(noc1C)C       3.26572    1.949140    1.248990   3.2531   71.45 -0.2373  0.0050  0.2422   979.3325  0.140662 -363.886015 -363.877314 -363.876370 -363.919557  30.396 -1665.713855 -1675.363061 -1684.846605 -1553.011356
20757    gdb_20758                 Cc1c(c(on1)C)N       3.37552    1.958580    1.261600   3.8229   68.55 -0.2076  0.0075  0.2151   951.4660  0.129882 -379.928286 -379.919805 -379.918861 -379.961163  30.137 -1543.635117 -1552.533195 -1561.423742 -1436.892699
20758    gdb_20759                  Cc1cc(on1)C=O       7.55944    1.266730    1.092300   4.8711   64.65 -0.2725 -0.0814  0.1911  1020.9359  0.094792 -398.609231 -398.602049 -398.601104 -398.641003  25.096 -1356.038791 -1363.086345 -1370.197277 -1268.711501
20759    gdb_20760                  Cc1nc(on1)C=O       7.46767    1.328010    1.135450   3.0967   59.39 -0.2888 -0.0987  0.1901   975.8610  0.083192 -414.671612 -414.664582 -414.663637 -414.703282  24.047 -1246.579259 -1252.833014 -1259.350950 -1165.565337
20760    gdb_20761                   Cc1nc(on1)CN       4.99820    1.407510    1.127000   2.2258   63.10 -0.2488 -0.0149  0.2340  1036.8023  0.119545 -395.986154 -395.978268 -395.977324 -396.019000  27.504 -1431.343636 -1439.725902 -1448.023453 -1330.959139
20761    gdb_20762                   Cc1cc(on1)CO       5.24922    1.297450    1.064080   2.1938   64.06 -0.2531 -0.0069  0.2462  1075.3788  0.118444 -399.797585 -399.789736 -399.788791 -399.830295  27.799 -1473.890002 -1482.296112 -1490.593036 -1373.780353
20762    gdb_20763                   Cc1nc(on1)CO       4.93586    1.433040    1.128030   1.1911   59.46 -0.2788 -0.0243  0.2546  1008.0084  0.106702 -415.865949 -415.858164 -415.857220 -415.898756  26.775 -1368.184856 -1375.741946 -1383.446502 -1274.513450
20763    gdb_20764                   Cc1c(noc1N)C       3.27894    1.998850    1.262800   3.7212   68.21 -0.2063  0.0223  0.2286   945.7465  0.129850 -379.934944 -379.926458 -379.925514 -379.968076  30.261 -1547.813072 -1556.708012 -1565.598559 -1441.230668
20764    gdb_20765                 Cc1c(c(on1)N)N       3.35144    2.013340    1.277680   3.5173   64.62 -0.2049  0.0224  0.2273   917.8630  0.119379 -395.978435 -395.970348 -395.969404 -396.010520  29.711 -1426.499894 -1434.756030 -1443.053582 -1325.637863
20765    gdb_20766                  Cc1c(con1)C#C       3.58128    1.900930    1.251420   2.3818   67.99 -0.2446 -0.0254  0.2192   902.6854  0.094569 -361.435317 -361.428040 -361.427096 -361.466910  26.541 -1383.582044 -1390.570612 -1397.682171 -1296.398453
20766    gdb_20767                  Cc1c(con1)C#N       3.55749    1.924930    1.258820   1.3157   62.26 -0.2840 -0.0498  0.2341   877.9955  0.084386 -377.539077 -377.532196 -377.531252 -377.570480  24.313 -1300.088206 -1306.436087 -1312.954651 -1219.162763
20767    gdb_20768                  Cc1c(con1)C=O       3.41119    1.861880    1.213560   1.6431   61.81 -0.2647 -0.0643  0.2004   917.5811  0.095037 -398.611594 -398.604446 -398.603502 -398.643302  25.078 -1357.521595 -1364.590484 -1371.702044 -1270.154145
20768    gdb_20769                   Cc1c(con1)CO       3.33737    1.758110    1.168240   4.2180   62.86 -0.2480  0.0011  0.2491   977.3540  0.118323 -399.792645 -399.784720 -399.783775 -399.825494  27.859 -1470.790107 -1479.148527 -1487.445451 -1370.767683
20769    gdb_20770                  CC1=NOC=CC1=N       3.32265    2.325170    1.379450   2.3238   68.65 -0.2387 -0.0471  0.1915   845.4922  0.107893 -378.707023 -378.700189 -378.699244 -378.737980  25.791 -1405.133213 -1413.287692 -1420.991620 -1310.556939
20770    gdb_20771                  Cc1c(=O)ccon1       3.34167    2.338670    1.387500   1.8305   63.14 -0.2491 -0.0628  0.1863   826.3351  0.095423 -398.602158 -398.595390 -398.594445 -398.633138  24.987 -1351.600420 -1358.907763 -1366.018695 -1263.776143
20771    gdb_20772                  CC1=NOC=NC1=N       3.34332    2.423320    1.417160   0.7571   63.84 -0.2643 -0.0586  0.2057   814.4401  0.096259 -394.769008 -394.762272 -394.761328 -394.800081  24.740 -1295.425187 -1302.751982 -1309.863542 -1207.299078
20772    gdb_20773                  Cc1c(=O)ncon1       3.38219    2.431110    1.426800   2.1350   58.36 -0.2635 -0.0757  0.1878   795.5809  0.083661 -414.661120 -414.654442 -414.653498 -414.692265  23.963 -1239.995435 -1246.470072 -1252.988636 -1158.652070
20773    gdb_20774                  Cc1c(non1)C#C       3.58259    1.964130    1.278670   3.8855   64.10 -0.2756 -0.0597  0.2159   875.5364  0.082493 -377.456628 -377.449496 -377.448552 -377.488238  25.477 -1248.350717 -1254.541093 -1261.059657 -1167.555168
20774    gdb_20775                  Cc1c(non1)C#N       3.56577    1.987360    1.286310   2.9457   58.53 -0.3207 -0.0869  0.2338   851.6871  0.072021 -393.555885 -393.549089 -393.548145 -393.587344  23.486 -1162.031206 -1167.543245 -1173.468813 -1087.518278
20775    gdb_20776                  Cc1c(non1)C=O       3.47720    1.894350    1.235710   4.2712   57.83 -0.2818 -0.0939  0.1879   893.5461  0.082582 -414.627187 -414.620071 -414.619126 -414.659095  24.323 -1218.702172 -1224.901961 -1231.419897 -1137.837597
20776    gdb_20777                   Cc1c(non1)CO       3.27483    1.895090    1.291560   2.6353   59.04 -0.2910 -0.0405  0.2505   904.5478  0.106698 -415.821851 -415.814233 -415.813289 -415.854227  26.782 -1340.512964 -1348.174849 -1355.879404 -1246.571101
20777    gdb_20778                  CC1=NON=CC1=N       3.35370    2.334050    1.387940   2.1533   65.49 -0.2637 -0.0760  0.1877   827.5826  0.095193 -394.717141 -394.710341 -394.709397 -394.748157  25.215 -1262.878178 -1270.164812 -1277.276372 -1174.716301
20778    gdb_20779                  Cc1c(=O)cnon1       3.37445    2.345800    1.395670   0.9304   60.05 -0.2616 -0.0940  0.1676   809.1712  0.082679 -414.608486 -414.601741 -414.600797 -414.639547  24.437 -1206.967126 -1213.399721 -1219.918284 -1125.571051
20779    gdb_20780                  CC1=NON=NC1=N       3.33530    2.426000    1.416660   1.8287   61.90 -0.2699 -0.0939  0.1760   801.7265  0.082233 -410.750730 -410.743802 -410.742858 -410.782242  25.054 -1135.351406 -1141.668539 -1148.187103 -1053.878148
20780    gdb_20781                  Cc1c(=O)nnon1       3.36632    2.427820    1.422880   2.4591   56.60 -0.2660 -0.1125  0.1536   784.8880  0.069424 -430.639417 -430.632469 -430.631524 -430.671093  24.516 -1077.772435 -1083.188466 -1089.113406 -1003.139652
20781    gdb_20782                 CC1CC2=CC=NN12       4.69135    1.889290    1.454040   2.9532   71.38 -0.2326  0.0347  0.2672   863.7988  0.133022 -342.777039 -342.770312 -342.769368 -342.808131  25.413 -1585.402116 -1595.401472 -1604.292019 -1477.795618
20782    gdb_20783                 CC1CC2=CN=NN12       4.81659    1.879710    1.463440   5.2900   67.34 -0.2493  0.0116  0.2609   844.0267  0.120926 -358.811400 -358.804833 -358.803889 -358.842239  24.518 -1458.359781 -1467.570359 -1475.867910 -1356.971897
20783    gdb_20784                 CC1CC2=NC=NN12       4.86672    1.896450    1.471800   3.8606   66.52 -0.2526  0.0211  0.2737   840.4113  0.121481 -358.835713 -358.829131 -358.828187 -358.866779  24.299 -1473.616408 -1482.817572 -1491.115124 -1372.370968
20784    gdb_20785                 CC1CN2N=CC=C12       4.87602    1.801690    1.423300   3.1029   71.41 -0.2336  0.0329  0.2665   879.0000  0.133200 -342.773603 -342.766863 -342.765919 -342.804686  25.321 -1583.245995 -1593.237193 -1602.127741 -1475.633849
20785    gdb_20786                 CC1CN2N=CN=C12       4.93710    1.851300    1.457580   3.7319   66.57 -0.2534  0.0201  0.2735   849.0541  0.121671 -358.832304 -358.825685 -358.824741 -358.863407  24.207 -1471.477230 -1480.655176 -1488.952728 -1370.255008
20786    gdb_20787                 CC1CN2N=NC=C12       5.01312    1.793140    1.428760   5.3682   67.40 -0.2505  0.0097  0.2602   859.8868  0.121095 -358.807952 -358.801375 -358.800431 -358.838798  24.441 -1456.196130 -1465.400432 -1473.697984 -1354.812639
20787    gdb_20788                CCc1c(cn[nH]1)C       2.98284    1.831920    1.245920   2.6511   74.18 -0.2217  0.0286  0.2503  1011.1854  0.155059 -344.021319 -344.012880 -344.011936 -344.055037  30.104 -1738.347395 -1749.049561 -1759.126100 -1619.017773
20788    gdb_20789                   CCc1c(cno1)C       3.00861    1.854120    1.243770   3.3016   70.97 -0.2410 -0.0025  0.2386   999.1241  0.141947 -363.875559 -363.867333 -363.866388 -363.909097  29.051 -1659.152621 -1669.099894 -1678.582810 -1546.447612
20789    gdb_20790                CCc1c(nn[nH]1)C       3.10329    1.809930    1.250030   4.6457   70.49 -0.2375  0.0059  0.2434   994.0792  0.142841 -360.060772 -360.052448 -360.051504 -360.094791  29.140 -1614.500336 -1624.385485 -1633.869029 -1501.736969
20790    gdb_20791                   CCc1c(nno1)C       3.17139    1.821670    1.250710   4.1537   67.56 -0.2550 -0.0294  0.2257   979.7595  0.129428 -379.920294 -379.912121 -379.911177 -379.953765  28.555 -1538.620065 -1547.711415 -1556.601963 -1432.250387
20791    gdb_20792                  CCc1cn[nH]c1C       3.06283    1.781440    1.235350   2.6200   74.17 -0.2225  0.0283  0.2508  1016.6003  0.155018 -344.021458 -344.013026 -344.012082 -344.055162  30.106 -1738.434618 -1749.141177 -1759.217716 -1619.096212
20792    gdb_20793                CCc1c([nH]nn1)C       3.08697    1.823000    1.247840   4.4910   70.72 -0.2386  0.0054  0.2439   995.5477  0.142921 -360.061122 -360.052865 -360.051920 -360.094791  29.122 -1614.719964 -1624.647156 -1634.130072 -1501.736969
20793    gdb_20794                     CCc1cnoc1C       3.12562    1.759080    1.224630   3.3749   70.72 -0.2415 -0.0032  0.2383  1009.4195  0.141862 -363.875403 -363.867189 -363.866245 -363.908946  29.063 -1659.054730 -1669.009533 -1678.493076 -1546.352858
20794    gdb_20795                   CCc1c(onn1)C       3.17033    1.802750    1.244970   4.0794   67.47 -0.2555 -0.0300  0.2255   983.4961  0.129455 -379.920389 -379.912281 -379.911336 -379.953622  28.533 -1538.679678 -1547.811817 -1556.701737 -1432.160653
20795    gdb_20796                CCc1c(cn[nH]1)N       3.08456    1.826440    1.249160   2.3345   70.89 -0.1969  0.0285  0.2255   986.8664  0.144075 -360.064178 -360.055799 -360.054855 -360.097738  29.963 -1616.637632 -1626.488268 -1635.971811 -1503.586238
20796    gdb_20797                   CCc1c(cno1)N       3.13510    1.843150    1.240260   3.8653   67.98 -0.2092 -0.0008  0.2084   975.4717  0.130989 -379.917568 -379.909490 -379.908546 -379.950806  28.896 -1536.909476 -1546.060439 -1554.950987 -1430.393588
20797    gdb_20798                CCc1c(nn[nH]1)N       3.22304    1.805210    1.257830   4.2201   67.39 -0.2089  0.0064  0.2152   967.4921  0.132262 -376.107392 -376.099362 -376.098417 -376.140466  28.784 -1495.150634 -1504.331091 -1513.221011 -1388.171645
20798    gdb_20799                   CCc1c(nno1)N       3.25628    1.826680    1.266080   4.0091   64.38 -0.2265 -0.0298  0.1967   950.3588  0.118612 -395.964963 -395.956906 -395.955961 -395.998228  28.180 -1418.046093 -1426.321054 -1434.617978 -1317.924522
20799    gdb_20800                  CCc1cn[nH]c1N       3.18176    1.790490    1.255550   3.2065   70.48 -0.2020  0.0356  0.2376   983.1669  0.143963 -360.066261 -360.057910 -360.056966 -360.099961  30.013 -1617.944733 -1627.812939 -1637.296483 -1504.981190
20800    gdb_20801                CCc1c([nH]nn1)N       3.23981    1.809450    1.237860   4.8899   67.40 -0.2172  0.0132  0.2304   974.2525  0.131982 -376.105061 -376.096996 -376.096051 -376.138152  28.967 -1493.687911 -1502.846404 -1511.736324 -1386.719589
20801    gdb_20802                     CCc1cnoc1N       3.25493    1.764900    1.246210   3.8481   67.43 -0.2101  0.0143  0.2244   975.6925  0.131061 -379.924404 -379.916424 -379.915480 -379.957309  28.981 -1541.199127 -1550.411587 -1559.302134 -1434.474279
20802    gdb_20803                   CCc1c(onn1)N       3.26035    1.807320    1.258150   4.9052   64.73 -0.2226 -0.0141  0.2085   954.2263  0.118187 -395.970131 -395.962097 -395.961153 -396.003282  28.891 -1421.289060 -1429.578454 -1437.876005 -1321.095953
20803    gdb_20804                CCc1c(cn[nH]1)O       3.12564    1.835020    1.260080   1.3152   67.20 -0.2046  0.0263  0.2309   965.0519  0.131525 -379.941971 -379.933825 -379.932880 -379.975849  29.080 -1552.222578 -1561.330871 -1570.220791 -1446.108296
20804    gdb_20805                CCc1c(nn[nH]1)O       3.28618    1.804630    1.260590   3.3468   63.65 -0.2213  0.0002  0.2215   949.3494  0.119993 -395.987406 -395.979742 -395.978798 -396.020129  27.589 -1432.129278 -1440.650850 -1448.948401 -1331.667597
20805    gdb_20806                   CCc1c(nno1)O       3.34288    1.823030    1.266870   2.9056   60.84 -0.2385 -0.0368  0.2017   931.9700  0.106397 -415.842913 -415.835311 -415.834367 -415.875509  26.974 -1353.729558 -1361.401483 -1369.106039 -1259.925748
20806    gdb_20807                  CCc1cn[nH]c1O       3.22418    1.776440    1.247110   2.7935   66.47 -0.2110  0.0405  0.2515   971.7430  0.131515 -379.944698 -379.936662 -379.935717 -379.977825  28.999 -1553.933795 -1563.111114 -1572.001034 -1447.348253
20807    gdb_20808                CCc1cc(n[nH]1)C       5.57682    1.206090    1.083960   2.3722   75.27 -0.2273  0.0310  0.2583  1152.7472  0.154860 -344.025059 -344.016610 -344.015665 -344.058738  30.279 -1740.694278 -1751.390169 -1761.466081 -1621.340184
20808    gdb_20809                   CCc1cc(no1)C       6.03533    1.217760    1.095400   2.9360   71.77 -0.2468  0.0008  0.2476  1127.9045  0.141889 -363.880074 -363.871913 -363.870969 -363.913195  29.157 -1661.985824 -1671.973885 -1681.457429 -1549.019144
20809    gdb_20810                CCc1cc(n[nH]1)N       5.65542    1.221770    1.093650   2.1794   71.66 -0.1961  0.0354  0.2315  1113.2310  0.144185 -360.073372 -360.065187 -360.064243 -360.106384  30.111 -1622.406949 -1632.379322 -1641.862866 -1509.011680
20810    gdb_20811                   CCc1cc(no1)N       6.13943    1.234920    1.104610   3.1200   68.23 -0.2256  0.0086  0.2342  1088.1707  0.131335 -379.929273 -379.921423 -379.920479 -379.961853  28.822 -1544.254468 -1553.548504 -1562.439052 -1437.325680
20811    gdb_20812                CCc1cc(n[nH]1)O       5.68945    1.227360    1.098910   2.4802   67.29 -0.2149  0.0289  0.2438  1086.7345  0.131865 -379.953786 -379.945920 -379.944976 -379.986632  28.835 -1559.636596 -1568.920592 -1577.811140 -1452.874725
20812    gdb_20813                   CCc1cc(no1)O       6.19109    1.238880    1.110030   1.9095   64.00 -0.2463  0.0005  0.2467  1062.2143  0.119076 -399.808065 -399.800551 -399.799607 -399.840438  27.399 -1480.466296 -1489.082622 -1497.380174 -1380.145177
20813    gdb_20814                     CCc1ccnn1C       3.30256    1.839590    1.303910   2.5994   74.45 -0.2275  0.0274  0.2549   975.4845  0.155117 -344.015658 -344.007399 -344.006455 -344.049083  29.453 -1734.795066 -1745.610184 -1755.686723 -1615.281585
20814    gdb_20815                   CCc1cnn(c1)C       5.55070    1.219100    1.088970   2.2259   75.59 -0.2259  0.0265  0.2524  1144.3200  0.154906 -344.014324 -344.005902 -344.004958 -344.048515  29.560 -1733.957969 -1744.670803 -1754.747342 -1614.925159
20815    gdb_20816                   CCc1cn(nn1)C       6.01291    1.236340    1.115260   4.1448   71.75 -0.2437  0.0056  0.2493  1110.7899  0.142938 -360.054756 -360.046569 -360.045625 -360.088288  28.634 -1610.725242 -1620.696360 -1630.179903 -1497.656278
20816    gdb_20817                     CCc1cncnn1       4.87885    1.557610    1.297350   2.7102   68.73 -0.2351 -0.0710  0.1641   943.5754  0.120310 -358.859587 -358.852472 -358.851528 -358.891920  25.430 -1488.597558 -1497.464260 -1505.761811 -1388.147172
20817    gdb_20818                     CCc1cnncn1       5.03328    1.530800    1.277900   3.3109   68.68 -0.2356 -0.0697  0.1659   949.6333  0.120416 -358.860811 -358.853714 -358.852770 -358.893076  25.373 -1489.365629 -1498.243626 -1506.541177 -1388.872572
20818    gdb_20819                     CCc1cnnn1C       3.34567    1.838210    1.307290   4.9009   70.33 -0.2447  0.0065  0.2511   957.6007  0.143118 -360.053450 -360.045366 -360.044422 -360.086513  28.511 -1609.905715 -1619.941466 -1629.425010 -1496.542449
20819    gdb_20820                     CCc1cnnnn1       5.03747    1.547340    1.301060   5.0960   65.00 -0.2540 -0.0886  0.1654   926.1995  0.106697 -374.854433 -374.847197 -374.846253 -374.886858  25.345 -1336.759205 -1344.660798 -1352.365354 -1242.743924
20820    gdb_20821                  CCc1c[nH]nc1C       3.12534    1.787990    1.247700   1.9387   73.89 -0.2273  0.0316  0.2589  1007.6891  0.154852 -344.022064 -344.013682 -344.012737 -344.055458  30.289 -1738.814889 -1749.552823 -1759.628735 -1619.281954
20821    gdb_20822                  CCc1c[nH]nc1N       3.25676    1.788830    1.258690   1.7545   70.59 -0.1983  0.0365  0.2348   979.7626  0.144190 -360.070495 -360.062351 -360.061407 -360.103066  30.105 -1620.601606 -1630.599707 -1640.083250 -1506.929606
20822    gdb_20823                  CCc1c[nH]nc1O       3.36339    1.814020    1.277300   1.8825   66.61 -0.2146  0.0310  0.2456   951.5959  0.131940 -379.951401 -379.943568 -379.942624 -379.983821  28.859 -1558.139988 -1567.444691 -1576.335238 -1451.110797
20823    gdb_20824                     CCc1conc1C       3.14375    1.787630    1.247380   3.2243   69.83 -0.2495 -0.0008  0.2487   992.9379  0.141919 -363.873976 -363.865853 -363.864909 -363.906962  29.121 -1658.159275 -1668.171181 -1677.654724 -1545.107881
20824    gdb_20825                     CCc1conc1N       3.27988    1.789360    1.260760   3.4626   66.57 -0.2301  0.0075  0.2377   964.1134  0.131400 -379.923385 -379.915570 -379.914625 -379.955696  28.767 -1540.559695 -1549.875694 -1558.765614 -1433.462107
20825    gdb_20826                     CCc1conc1O       3.38214    1.812430    1.277920   2.0398   62.74 -0.2538  0.0002  0.2540   937.2630  0.119242 -399.802791 -399.795319 -399.794375 -399.834942  27.331 -1477.156814 -1485.799495 -1494.097046 -1376.696388
20826    gdb_20827                CCc1[nH]nc(n1)C       4.86822    1.356560    1.123480   2.5516   70.59 -0.2446  0.0209  0.2655  1089.7480  0.143534 -360.092271 -360.084073 -360.083129 -360.125799  28.974 -1634.266242 -1644.230457 -1653.714001 -1521.194768
20827    gdb_20828                   CCc1nc(no1)C       5.91150    1.280990    1.143430   1.6247   66.99 -0.2747 -0.0132  0.2615  1078.1557  0.130414 -379.948007 -379.939994 -379.939050 -379.981389  28.008 -1556.010222 -1565.201974 -1574.092521 -1449.584696
20828    gdb_20829                CCc1[nH]nc(n1)N       4.98492    1.373000    1.139170   2.1197   67.17 -0.2075  0.0255  0.2330  1050.4178  0.132988 -376.143461 -376.135589 -376.134645 -376.176237  28.748 -1517.784256 -1527.063859 -1535.954407 -1410.618269
20829    gdb_20830                   CCc1nc(no1)N       5.98520    1.304400    1.156860   1.9403   63.51 -0.2351 -0.0047  0.2303  1037.2520  0.119923 -395.999918 -395.992219 -395.991275 -396.032761  27.719 -1439.980670 -1448.480280 -1456.777831 -1339.594291
20830    gdb_20831                CCc1[nH]nc(n1)O       5.01928    1.376720    1.142670   3.4534   62.78 -0.2298  0.0160  0.2458  1026.6453  0.120740 -396.021057 -396.013514 -396.012569 -396.053620  27.305 -1453.245583 -1461.843084 -1470.140008 -1352.683501
20831    gdb_20832                   CCc1nc(no1)O       6.01195    1.308760    1.161050   3.3799   59.28 -0.2608 -0.0166  0.2442  1013.2290  0.107586 -415.874988 -415.867585 -415.866641 -415.907852  26.260 -1373.856909 -1381.653709 -1389.358264 -1280.221271
20832    gdb_20833                     CCc1nccnn1       4.89532    1.593550    1.314320   2.2470   69.02 -0.2336 -0.0703  0.1633   934.5426  0.120226 -358.861156 -358.854052 -358.853108 -358.893431  25.458 -1489.582119 -1498.455724 -1506.753275 -1389.095338
20833    gdb_20834                     CCc1ncnn1C       3.30019    1.903760    1.333970   3.3420   69.73 -0.2490  0.0138  0.2628   945.7373  0.143804 -360.080902 -360.072771 -360.071827 -360.114476  28.238 -1627.132092 -1637.138351 -1646.621894 -1514.089483
20834    gdb_20835                     CCc1ncnnn1       5.04900    1.590660    1.336830   3.1366   64.55 -0.2520 -0.0899  0.1621   910.0655  0.107629 -374.886784 -374.879608 -374.878664 -374.919741  24.914 -1357.059749 -1364.998992 -1372.703548 -1263.378302
20835    gdb_20836                   CCc1ccn(n1)C       5.17317    1.287320    1.122960   2.0006   75.67 -0.2292  0.0284  0.2576  1116.9358  0.154788 -344.017359 -344.008917 -344.007973 -344.051885  29.648 -1735.862459 -1746.562742 -1756.639282 -1617.039865
20836    gdb_20837                   CCc1ncn(n1)C       5.73611    1.292720    1.140410   2.7245   71.11 -0.2484  0.0152  0.2636  1088.2595  0.143659 -360.082329 -360.074203 -360.073259 -360.115739  28.350 -1628.027547 -1638.036943 -1647.520487 -1514.882027
20837    gdb_20838                   CCc1cnn(n1)C       5.19079    1.314870    1.147460   0.3687   71.61 -0.2456  0.0027  0.2483  1085.0984  0.143472 -360.061510 -360.053299 -360.052355 -360.095528  28.356 -1614.963437 -1624.919495 -1634.403039 -1502.199443
20838    gdb_20839                   CCc1nnn(n1)C       5.84183    1.303920    1.165140   2.4253   67.52 -0.2745 -0.0172  0.2573  1061.2862  0.131434 -376.103989 -376.095967 -376.095022 -376.137794  27.439 -1493.015221 -1502.200698 -1511.090618 -1386.494941
20839    gdb_20840            CCc1[nH]c(=O)[nH]n1       5.11612    1.359110    1.145820   3.4017   63.15 -0.2196  0.0209  0.2405  1025.9339  0.120493 -396.036290 -396.028644 -396.027700 -396.068670  27.597 -1462.804428 -1471.337295 -1479.634847 -1362.127511
20840    gdb_20841               CCc1n[nH]c(=O)o1       4.98475    1.437540    1.188530   3.0087   59.65 -0.2439  0.0034  0.2473   984.6211  0.107881 -415.910716 -415.903307 -415.902362 -415.942906  26.303 -1396.276551 -1404.069585 -1411.773513 -1302.217972
20841    gdb_20842                CCc1cc([nH]n1)C       5.17206    1.245720    1.082370   2.3917   75.24 -0.2277  0.0296  0.2574  1146.6982  0.154768 -344.025109 -344.016600 -344.015655 -344.059084  30.300 -1740.725654 -1751.383894 -1761.459806 -1621.557302
20842    gdb_20843                CCc1nc([nH]n1)C       4.88828    1.352850    1.135180   2.6814   70.63 -0.2449  0.0169  0.2618  1086.5386  0.143300 -360.092238 -360.083877 -360.082933 -360.126995  29.052 -1634.245534 -1644.107465 -1653.591009 -1521.945268
20843    gdb_20844                CCc1cc([nH]n1)N       5.25137    1.260940    1.091320   3.1397   71.55 -0.2025  0.0413  0.2438  1108.1676  0.143888 -360.070213 -360.061921 -360.060977 -360.103337  30.238 -1620.424648 -1630.329878 -1639.813421 -1507.099660
20844    gdb_20845                CCc1nc([nH]n1)N       4.97032    1.374680    1.148030   3.2751   67.06 -0.2202  0.0340  0.2542  1047.2054  0.132759 -376.142019 -376.134089 -376.133145 -376.174562  28.919 -1516.879388 -1526.122596 -1535.013143 -1409.567192
20845    gdb_20846                CCc1cc([nH]n1)O       5.31762    1.264520    1.092570   2.6084   66.95 -0.2147  0.0433  0.2580  1083.2568  0.131466 -379.948469 -379.940493 -379.939549 -379.981222  29.146 -1556.300131 -1565.515101 -1574.405648 -1449.479902
20846    gdb_20847                CCc1c(c[nH]n1)C       3.01790    1.855730    1.262230   1.9648   73.89 -0.2274  0.0311  0.2585  1000.5652  0.154876 -344.021898 -344.013492 -344.012548 -344.055382  30.292 -1738.710722 -1749.433596 -1759.510136 -1619.234264
20847    gdb_20848                CCc1c(c[nH]n1)N       3.12531    1.858990    1.273940   2.5043   70.75 -0.1925  0.0334  0.2259   972.2018  0.143910 -360.064769 -360.056472 -360.055528 -360.097652  30.302 -1617.008489 -1626.910581 -1636.394125 -1503.532272
20848    gdb_20849                CCc1c(c[nH]n1)O       3.19070    1.865690    1.284490   0.5121   66.71 -0.2082  0.0274  0.2357   949.0077  0.131322 -379.942111 -379.934024 -379.933080 -379.975026  29.273 -1552.310429 -1561.455745 -1570.346293 -1445.591856
20849    gdb_20850                CCc1c(n[nH]n1)C       3.10786    1.849240    1.275490   0.6089   69.74 -0.2461  0.0057  0.2518   979.6549  0.143405 -360.067361 -360.059125 -360.058180 -360.100893  29.043 -1618.634993 -1628.575363 -1638.058279 -1505.566028
20850    gdb_20851                CCc1c(n[nH]n1)N       3.24520    1.853250    1.288440   1.4262   66.65 -0.2124  0.0104  0.2227   949.8089  0.132602 -376.114880 -376.106868 -376.105924 -376.147632  28.953 -1499.849421 -1509.041173 -1517.931721 -1392.668374
20851    gdb_20852                CCc1c(n[nH]n1)O       3.34397    1.877300    1.303580   0.8655   62.79 -0.2302  0.0038  0.2340   923.3586  0.120338 -395.993874 -395.986201 -395.985257 -396.026347  27.690 -1436.188006 -1444.703931 -1453.001482 -1335.569448
20852    gdb_20853                 CCC1=NOC(=N)O1       6.78954    1.316530    1.117880   2.8472   60.88 -0.2515 -0.0053  0.2463  1026.6311  0.106798 -415.858458 -415.851128 -415.850183 -415.890565  26.199 -1363.484186 -1371.326793 -1379.030721 -1269.373523
20853    gdb_20854               CCc1[nH]c(=O)on1       6.87664    1.278470    1.092560   5.6670   59.31 -0.2547  0.0016  0.2563  1036.0550  0.107499 -415.892853 -415.885456 -415.884512 -415.925136  26.369 -1385.067358 -1392.867922 -1400.572478 -1291.067137
20854    gdb_20855                  CCc1noc(=O)o1       6.89344    1.315190    1.119700   4.4891   55.76 -0.2844 -0.0143  0.2701  1005.4250  0.094931 -435.765496 -435.758384 -435.757440 -435.797454  24.977 -1317.420633 -1324.511484 -1331.623044 -1229.954036
20855    gdb_20856                   CCc1cc(on1)C       5.31711    1.256120    1.090220   2.9794   71.55 -0.2470  0.0000  0.2470  1124.9894  0.141801 -363.879759 -363.871559 -363.870615 -363.912990  29.182 -1661.788159 -1671.751747 -1681.235290 -1548.890505
20856    gdb_20857                   CCc1nc(on1)C       5.07626    1.353620    1.144200   1.6497   66.89 -0.2752 -0.0140  0.2613  1066.9320  0.130308 -379.948191 -379.940124 -379.939180 -379.981478  28.044 -1556.125684 -1565.283550 -1574.174097 -1449.640544
20857    gdb_20858                   CCc1cc(on1)N       5.41776    1.274670    1.101870   3.5547   68.28 -0.2136  0.0191  0.2327  1084.6327  0.131009 -379.929560 -379.921638 -379.920694 -379.962108  29.135 -1544.434563 -1553.683419 -1562.573966 -1437.485695
20858    gdb_20859                   CCc1nc(on1)N       5.17899    1.378290    1.159620   2.6907   63.52 -0.2407  0.0103  0.2510  1025.9978  0.119851 -396.002788 -395.995140 -395.994196 -396.034995  27.871 -1441.781621 -1450.313234 -1458.610785 -1340.996146
20859    gdb_20860                   CCc1c(con1)C       3.04886    1.853830    1.263420   3.1752   69.83 -0.2494 -0.0011  0.2483   984.6746  0.141988 -363.873781 -363.865653 -363.864709 -363.906720  29.111 -1658.036910 -1668.045679 -1677.529222 -1544.956023
20860    gdb_20861                   CCc1c(con1)N       3.15592    1.858890    1.277350   3.8095   66.78 -0.2147  0.0021  0.2167   955.8612  0.131071 -379.916540 -379.908569 -379.907625 -379.949074  28.984 -1536.264396 -1545.482503 -1554.373051 -1429.306742
20861    gdb_20862                   CCc1c(non1)C       3.13136    1.853470    1.276640   4.0912   66.03 -0.2889 -0.0329  0.2560   963.5522  0.129871 -379.902313 -379.894315 -379.893371 -379.935245  28.243 -1527.336826 -1536.537990 -1545.428538 -1420.628920
20862    gdb_20863                   CCc1c(non1)N       3.26630    1.857320    1.291740   4.6685   62.97 -0.2453 -0.0255  0.2198   933.9084  0.119209 -395.950830 -395.943108 -395.942164 -395.983127  27.995 -1409.177509 -1417.662685 -1425.960237 -1308.448509
20863    gdb_20864                  CCCc1ccn[nH]1       6.49811    1.036780    0.961540   2.7440   74.20 -0.2303  0.0269  0.2572  1244.4552  0.155913 -344.017194 -344.009184 -344.008239 -344.050660  28.954 -1735.758920 -1746.730287 -1756.806199 -1616.271166
20864    gdb_20865                     CCCc1ccno1       6.63293    1.067990    0.979780   3.0679   71.05 -0.2506 -0.0062  0.2444  1209.6609  0.142761 -363.870733 -363.862941 -363.861997 -363.903779  27.922 -1656.124263 -1666.343874 -1675.827418 -1543.110519
20865    gdb_20866                  CCCc1cnn[nH]1       6.78113    1.034380    0.958950   4.9685   70.32 -0.2490  0.0032  0.2521  1225.1270  0.143766 -360.053525 -360.045652 -360.044707 -360.086937  27.949 -1609.952778 -1620.120934 -1629.603850 -1496.808513
20866    gdb_20867                     CCCc1cnno1       6.93949    1.058360    0.976330   4.1829   67.53 -0.2678 -0.0339  0.2339  1192.9960  0.130226 -379.912643 -379.904868 -379.903924 -379.945656  27.473 -1533.818994 -1543.160093 -1552.050640 -1427.161916
20867    gdb_20868                  CCCc1c[nH]nc1       6.54324    1.010020    0.938320   2.2175   73.82 -0.2316  0.0268  0.2583  1265.2652  0.155873 -344.014522 -344.006509 -344.005565 -344.047939  28.999 -1734.082216 -1745.051701 -1755.128240 -1614.563714
20868    gdb_20869                  CCCc1c[nH]nn1       6.72465    1.045700    0.966870   3.9837   70.38 -0.2486  0.0026  0.2512  1220.3449  0.143665 -360.053895 -360.046038 -360.045093 -360.087229  28.040 -1610.184956 -1620.363152 -1629.846068 -1496.991745
20869    gdb_20870                     CCCc1cnoc1       6.63177    1.008160    0.932710   3.3268   69.94 -0.2533 -0.0080  0.2454  1251.8780  0.142703 -363.865071 -363.857243 -363.856299 -363.898309  27.933 -1652.571307 -1662.768328 -1672.251872 -1539.678045
20870    gdb_20871                     CCCc1conn1       6.74975    1.041190    0.960400   3.6628   66.80 -0.2671 -0.0363  0.2308  1209.3795  0.130193 -379.909579 -379.901828 -379.900884 -379.942593  27.457 -1531.896306 -1541.252465 -1550.143013 -1425.239856
20871    gdb_20872                  CCCc1[nH]ncn1       6.86568    1.061080    0.975000   3.0493   69.79 -0.2543  0.0154  0.2696  1209.7795  0.144518 -360.082044 -360.074205 -360.073261 -360.115701  27.672 -1627.848707 -1638.038198 -1647.521742 -1514.858182
20872    gdb_20873                     CCCc1ncno1       6.81718    1.088310    1.006420   2.0934   66.40 -0.2837 -0.0215  0.2622  1172.3185  0.131283 -379.936144 -379.928454 -379.927510 -379.969608  26.762 -1548.566083 -1557.960520 -1566.851067 -1442.192012
20873    gdb_20874                  CCCc1cc[nH]n1       6.48856    1.041330    0.962750   1.9389   74.13 -0.2384  0.0281  0.2666  1243.8696  0.155707 -344.017519 -344.009492 -344.008548 -344.051077  29.108 -1735.962860 -1746.923560 -1757.000100 -1616.532837
20874    gdb_20875                  CCCc1nc[nH]n1       6.74168    1.073930    0.986550   2.3162   69.87 -0.2552  0.0130  0.2682  1201.7400  0.144436 -360.081500 -360.073731 -360.072787 -360.114498  27.767 -1627.507342 -1637.740759 -1647.224303 -1514.103288
20875    gdb_20876                  CCCc1cn[nH]n1       6.71308    1.038800    0.969580   0.5515   69.87 -0.2571 -0.0001  0.2569  1220.9757  0.144328 -360.059610 -360.051738 -360.050794 -360.093275  27.786 -1613.771170 -1623.939954 -1633.423497 -1500.785665
20876    gdb_20877                  CCCc1n[nH]nn1       6.90271    1.069660    0.994840   1.9929   66.16 -0.2844 -0.0236  0.2608  1180.8494  0.132174 -376.100434 -376.092739 -376.091795 -376.133946  26.778 -1490.784426 -1500.175099 -1509.065646 -1384.080286
20877    gdb_20878                     CCCc1ccon1       6.65564    1.038520    0.957040   2.8771   70.22 -0.2605 -0.0054  0.2551  1229.5144  0.142655 -363.868724 -363.860925 -363.859981 -363.901803  28.010 -1654.863597 -1665.078816 -1674.562360 -1541.870562
20878    gdb_20879                     CCCc1ncon1       6.87313    1.070830    0.984660   1.2221   65.99 -0.2886 -0.0221  0.2665  1186.2669  0.131300 -379.934436 -379.926824 -379.925880 -379.967301  26.793 -1547.494297 -1556.937680 -1565.828228 -1440.744349
20879    gdb_20880                     CCCc1cnon1       6.77138    1.036370    0.959230   3.8791   66.38 -0.2973 -0.0408  0.2565  1211.1616  0.130592 -379.893083 -379.885387 -379.884443 -379.926257  27.074 -1521.544918 -1530.935590 -1539.826137 -1414.988869
20880    gdb_20881                     CCCc1nnon1       6.90781    1.068890    0.987030   2.9806   62.94 -0.3135 -0.0679  0.2456  1169.9795  0.118266 -395.938194 -395.930603 -395.929659 -395.971128  26.428 -1401.248305 -1409.815685 -1418.113237 -1300.919028
20881    gdb_20882                     CCCn1cccn1       6.46988    1.107570    1.019780   2.2172   74.43 -0.2359  0.0264  0.2623  1191.5030  0.155716 -344.013451 -344.005543 -344.004599 -344.046823  28.472 -1733.410154 -1744.445527 -1754.522067 -1613.863414
20882    gdb_20883                     CCCn1ccnn1       6.69384    1.098900    1.022340   4.6062   70.26 -0.2544  0.0038  0.2582  1172.9855  0.143642 -360.050095 -360.042310 -360.041366 -360.083486  27.532 -1607.800422 -1618.023799 -1627.507342 -1494.642979
20883    gdb_20884                     CCCn1cncn1       6.81815    1.104240    1.018110   3.3283   69.71 -0.2596  0.0115  0.2712  1170.7930  0.144556 -360.075710 -360.068029 -360.067085 -360.108652  27.143 -1623.874065 -1634.162703 -1643.646246 -1510.434871
20884    gdb_20885                     CCCn1cnnc1       6.72016    1.071430    0.999420   6.2455   69.11 -0.2467  0.0197  0.2664  1188.5808  0.143787 -360.063199 -360.055369 -360.054425 -360.096560  27.560 -1616.023300 -1626.218439 -1635.701982 -1502.847032
20885    gdb_20886                     CCCn1cnnn1       6.90960    1.099440    1.024380   5.9640   65.91 -0.2796 -0.0123  0.2673  1152.3543  0.131746 -376.091510 -376.083867 -376.082923 -376.124685  26.534 -1485.184536 -1494.607839 -1503.498386 -1378.268925
20886    gdb_20887                     CCCn1nccn1       6.57160    1.129900    1.048210   0.7555   70.70 -0.2554  0.0013  0.2567  1155.6019  0.144267 -360.057558 -360.049812 -360.048868 -360.090968  27.229 -1612.483522 -1622.731371 -1632.214915 -1499.338002
20887    gdb_20888                     CCCn1ncnn1       6.94959    1.123990    1.041440   3.1365   66.53 -0.2875 -0.0212  0.2663  1139.3144  0.132267 -376.097119 -376.089543 -376.088599 -376.130194  26.255 -1488.704234 -1498.169580 -1507.060127 -1381.725872
20888    gdb_20889                     CCCn1nnnn1       7.06718    1.120290    1.049200   5.1861   62.71 -0.3158 -0.0427  0.2731  1119.9331  0.119373 -392.118517 -392.110951 -392.110007 -392.151928  25.672 -1353.527500 -1362.109941 -1370.407492 -1253.137356
20889    gdb_20890                   CCn1cc(cn1)C       5.50144    1.260410    1.124010   2.1632   75.49 -0.2240  0.0293  0.2534  1120.9713  0.154820 -344.018126 -344.009763 -344.008819 -344.052007  29.629 -1736.343758 -1747.093615 -1757.170155 -1617.116421
20890    gdb_20891                   CCn1cc(nn1)C       5.48611    1.291510    1.144680   4.2928   71.37 -0.2420  0.0074  0.2493  1089.7977  0.142596 -360.058023 -360.049739 -360.048795 -360.092186  28.778 -1612.775314 -1622.685563 -1632.169107 -1500.102308
20891    gdb_20892                   CCn1cc(cn1)N       5.47514    1.280650    1.138410   2.4216   72.15 -0.1900  0.0308  0.2208  1080.5778  0.143919 -360.060761 -360.052603 -360.051658 -360.093923  29.560 -1614.493433 -1624.482749 -1633.965665 -1501.192291
20892    gdb_20893                   CCn1cc(nn1)N       5.59032    1.310150    1.153180   4.1532   68.15 -0.2068  0.0087  0.2155  1051.4418  0.132117 -376.104778 -376.096919 -376.095974 -376.137490  28.454 -1493.510326 -1502.798086 -1511.688006 -1386.304178
20893    gdb_20894                   CCn1cc(cn1)O       5.52459    1.283680    1.140570   0.8421   67.72 -0.2063  0.0252  0.2315  1055.6110  0.131423 -379.937846 -379.929962 -379.929017 -379.970663  28.528 -1549.634103 -1558.906804 -1567.796724 -1442.854034
20894    gdb_20895                   CCn1cc(nn1)O       5.66167    1.315010    1.157160   3.1899   63.84 -0.2252  0.0013  0.2265  1026.1587  0.119850 -395.984468 -395.976971 -395.976027 -396.016903  27.144 -1430.285656 -1438.912022 -1447.209574 -1329.643253
20895    gdb_20896                   CCn1ccc(n1)C       4.59035    1.392990    1.161120   1.8752   75.56 -0.2278  0.0311  0.2589  1084.7639  0.154703 -344.021287 -344.012990 -344.012046 -344.054842  29.718 -1738.327314 -1749.118587 -1759.195126 -1618.895409
20896    gdb_20897                   CCn1ccc(n1)N       4.67195    1.413750    1.171470   1.6093   72.30 -0.1945  0.0359  0.2304  1047.3562  0.144165 -360.069523 -360.061576 -360.060632 -360.102195  29.408 -1619.991667 -1630.113387 -1639.596931 -1506.383045
20897    gdb_20898                   CCn1ccc(n1)O       4.72913    1.415450    1.174070   2.3112   67.75 -0.2124  0.0290  0.2413  1023.5059  0.131893 -379.949666 -379.942052 -379.941107 -379.982088  28.102 -1557.051259 -1566.493387 -1575.383307 -1450.023324
20898    gdb_20899                   CCn1cnc(n1)C       4.89259    1.394760    1.172570   2.7460   70.85 -0.2473  0.0175  0.2648  1059.7664  0.143470 -360.086016 -360.077937 -360.076993 -360.119173  28.437 -1630.341173 -1640.380062 -1649.863606 -1517.036893
20899    gdb_20900                   CCn1cnc(n1)N       5.03450    1.412110    1.184940   2.2007   67.58 -0.2081  0.0226  0.2308  1021.9512  0.133028 -376.137201 -376.129502 -376.128558 -376.169538  28.102 -1513.856050 -1523.244212 -1532.134760 -1406.414586
20900    gdb_20901                   CCn1cnc(n1)O       5.14241    1.411430    1.188190   3.0094   63.13 -0.2310  0.0134  0.2444   999.4277  0.120759 -396.014922 -396.007548 -396.006604 -396.047042  26.691 -1449.395815 -1458.099365 -1466.396917 -1348.555747
20901    gdb_20902                 CCn1cn[nH]c1=O       3.49134    1.913240    1.359750   2.7221   62.00 -0.2211  0.0175  0.2385   895.8448  0.120653 -396.027590 -396.020037 -396.019092 -396.060428  26.841 -1457.345099 -1465.936325 -1474.233249 -1356.955582
20902    gdb_20903                   CCN1C=NOC1=N       3.55130    1.903660    1.359570   3.5604   63.56 -0.2230  0.0025  0.2255   896.4762  0.119617 -395.976376 -395.968920 -395.967976 -396.008745  26.858 -1425.207853 -1433.859948 -1442.157499 -1324.524034
20903    gdb_20904                    CCn1cnoc1=O       3.54134    1.906930    1.364390   5.3375   58.52 -0.2537 -0.0073  0.2464   882.1690  0.107742 -415.882762 -415.875488 -415.874544 -415.915395  25.571 -1378.735164 -1386.612912 -1394.317468 -1284.954572
20904    gdb_20905                   CCn1ncc(n1)C       5.03550    1.366200    1.184330   0.4441   71.59 -0.2436  0.0063  0.2499  1063.2434  0.143269 -360.065514 -360.057329 -360.056384 -360.099462  28.456 -1617.475984 -1627.448357 -1636.931273 -1504.668063
20905    gdb_20906                   CCn1ncc(n1)N       4.96798    1.409810    1.196590   1.1817   68.51 -0.2095  0.0105  0.2200  1021.7823  0.132686 -376.112756 -376.104957 -376.104012 -376.145510  28.202 -1498.516592 -1507.842004 -1516.731924 -1391.336800
20906    gdb_20907                   CCn1ncc(n1)O       5.02902    1.411370    1.198210   1.7061   64.08 -0.2288  0.0026  0.2314   998.4394  0.120338 -395.991231 -395.983758 -395.982814 -396.023750  26.917 -1434.529500 -1443.170926 -1451.468478 -1333.939807
20907    gdb_20908                   CCn1c(ccn1)C       3.04836    1.980960    1.328030   2.5768   74.44 -0.2271  0.0274  0.2545   964.9559  0.154982 -344.019775 -344.011585 -344.010641 -344.053018  29.533 -1737.378521 -1748.236936 -1758.313476 -1617.750832
20908    gdb_20909                   CCn1c(ccn1)N       3.21126    1.991230    1.362100   3.2356   70.81 -0.2013  0.0423  0.2436   927.1451  0.144103 -360.065247 -360.057224 -360.056280 -360.098015  29.352 -1617.308439 -1627.382468 -1636.866012 -1503.760058
20909    gdb_20910                   CCn1c(ccn1)O       3.22238    1.987030    1.347600   2.6705   66.89 -0.2138  0.0406  0.2544   918.0520  0.131590 -379.944174 -379.936336 -379.935392 -379.977099  28.392 -1553.604980 -1562.906546 -1571.797093 -1446.892682
20910    gdb_20911                   CCn1c(ncn1)C       3.17726    1.961670    1.329630   3.3676   69.75 -0.2485  0.0142  0.2627   947.1078  0.143685 -360.085153 -360.077131 -360.076187 -360.118276  28.309 -1629.799633 -1639.874290 -1649.357833 -1516.474017
20911    gdb_20912                   CCn1c(ncn1)N       3.31585    1.961180    1.347650   3.6554   66.20 -0.2228  0.0270  0.2499   917.1566  0.133066 -376.135248 -376.127504 -376.126559 -376.167832  27.962 -1512.630525 -1521.990449 -1530.880369 -1405.344056
20912    gdb_20913                   CCn1c(ncn1)O       3.37570    1.965840    1.351350   2.3155   62.26 -0.2373  0.0279  0.2652   899.4118  0.120823 -396.015805 -396.008369 -396.007424 -396.048213  26.686 -1449.949906 -1458.614550 -1466.911474 -1349.290560
20913    gdb_20914               CCn1c(=O)[nH]cn1       3.42065    1.941200    1.342450   2.4768   62.86 -0.2183  0.0159  0.2343   903.0095  0.120610 -396.029130 -396.021666 -396.020722 -396.061493  26.799 -1458.311463 -1466.958537 -1475.256089 -1357.623879
20914    gdb_20915                   CCN1N=COC1=N       3.44239    1.947890    1.370510   1.4148   63.93 -0.2116  0.0040  0.2156   895.4842  0.119613 -395.991823 -395.984273 -395.983329 -396.025028  26.879 -1434.900985 -1443.494093 -1451.791645 -1334.741763
20915    gdb_20916                  CCn1c(=O)ocn1       3.52076    1.929410    1.351470   2.6834   58.97 -0.2425 -0.0037  0.2388   886.2378  0.108043 -415.900949 -415.893729 -415.892785 -415.933218  25.458 -1390.147671 -1398.059304 -1405.763860 -1296.138665
20916    gdb_20917                   CCn1nc(nn1)C       5.17189    1.395580    1.192360   2.6842   67.36 -0.2734 -0.0151  0.2583  1036.8102  0.131115 -376.107920 -376.099821 -376.098877 -376.142111  27.557 -1495.481959 -1504.619117 -1513.509665 -1389.203897
20917    gdb_20918                   CCn1nc(nn1)N       5.29754    1.418670    1.205530   2.5814   64.25 -0.2295 -0.0108  0.2188   997.9353  0.120775 -392.158144 -392.150561 -392.149617 -392.190501  27.234 -1378.393800 -1386.965572 -1395.263124 -1277.342260
20918    gdb_20919                   CCn1nc(nn1)O       5.39954    1.419750    1.208480   1.7062   59.93 -0.2566 -0.0211  0.2355   975.3780  0.108539 -412.034342 -412.027109 -412.026164 -412.066455  25.742 -1312.977869 -1320.880717 -1328.584645 -1218.510781
20919    gdb_20920                   CCn1c(cnn1)C       3.10180    1.980220    1.338750   4.8987   70.21 -0.2439  0.0065  0.2504   943.8134  0.143019 -360.057154 -360.049120 -360.048176 -360.090019  28.576 -1612.230008 -1622.297135 -1631.780679 -1498.742496
20920    gdb_20921                   CCn1c(cnn1)N       3.23737    1.975860    1.347100   5.3217   66.91 -0.2204  0.0148  0.2352   917.5841  0.132035 -376.102223 -376.094304 -376.093360 -376.134957  28.420 -1491.907040 -1501.157150 -1510.047698 -1384.714698
20921    gdb_20922                   CCn1c(cnn1)O       3.34022    1.984280    1.368800   4.5833   62.93 -0.2321  0.0154  0.2475   891.8227  0.119514 -395.979275 -395.971585 -395.970641 -396.012103  27.407 -1427.027002 -1435.532259 -1443.829811 -1326.631210
20922    gdb_20923                   CCN1N=NNC1=N       3.46829    1.964130    1.377580   1.1382   64.15 -0.2152 -0.0136  0.2016   888.1088  0.119777 -392.137309 -392.129550 -392.128606 -392.170155  27.553 -1365.319649 -1373.780981 -1382.078532 -1264.574962
20923    gdb_20924               CCn1c(=O)[nH]nn1       3.44460    1.952950    1.358450   0.6922   59.29 -0.2485 -0.0229  0.2255   882.4621  0.108269 -412.046902 -412.039517 -412.038572 -412.079497  25.921 -1320.859382 -1328.666849 -1336.370777 -1226.694754
20924    gdb_20925                   CCN1N=NOC1=N       3.49151    1.959690    1.382470   2.2241   60.74 -0.2447 -0.0398  0.2049   874.8092  0.106936 -411.999964 -411.992509 -411.991565 -412.032836  26.251 -1291.405364 -1299.168906 -1306.873461 -1197.414556
20925    gdb_20926                  CCn1c(=O)onn1       3.51752    1.943150    1.364030   3.7051   55.83 -0.2806 -0.0511  0.2296   868.1478  0.095140 -431.904856 -431.897659 -431.896714 -431.937347  24.917 -1243.995177 -1251.032063 -1258.142995 -1156.502852
20926    gdb_20927                 CCN=c1[nH]cno1       5.86592    1.282670    1.143700   3.2776   65.81 -0.2192  0.0010  0.2202  1043.5081  0.119125 -395.968129 -395.960386 -395.959442 -396.001563  27.302 -1420.032787 -1428.504786 -1436.802337 -1320.017265
20927    gdb_20928              CCN=c1[nH]nn[nH]1       5.82900    1.285330    1.144880   1.3408   65.28 -0.2141 -0.0179  0.1962  1034.1947  0.119284 -392.127201 -392.119197 -392.118252 -392.160435  27.871 -1358.976789 -1367.284380 -1375.581304 -1258.475575
20928    gdb_20929                    CCN=c1ocno1       7.18128    1.179240    1.046320   1.2227   62.01 -0.2479 -0.0164  0.2315  1094.8948  0.106576 -415.838543 -415.831096 -415.830152 -415.871956  25.817 -1350.987344 -1358.756533 -1366.461088 -1257.696208
20929    gdb_20930                    CCN=c1onno1       6.92653    1.199140    1.080220   1.6473   58.82 -0.2737 -0.0683  0.2054  1057.6802  0.093680 -431.843371 -431.835982 -431.835038 -431.876416  25.326 -1205.412786 -1212.329190 -1219.440750 -1118.268101
20930    gdb_20931                  CCNc1ccn[nH]1       7.29825    1.089780    0.961070   3.6891   71.49 -0.1970  0.0413  0.2383  1200.1967  0.144335 -360.058646 -360.050699 -360.049755 -360.091409  28.924 -1613.166252 -1623.287972 -1632.771515 -1499.614733
20931    gdb_20932                     CCNc1ccno1       7.23739    1.138770    1.001100   4.0448   69.39 -0.2053  0.0183  0.2236  1153.9942  0.131205 -379.916930 -379.909146 -379.908202 -379.949779  27.947 -1536.509125 -1545.844576 -1554.735124 -1429.749136
20932    gdb_20933                  CCNc1cnn[nH]1       7.49950    1.091250    0.965640   5.8290   67.87 -0.2132  0.0164  0.2296  1177.4428  0.132202 -376.094539 -376.086770 -376.085826 -376.127176  27.928 -1487.085261 -1496.429497 -1505.320045 -1379.832050
20933    gdb_20934                     CCNc1cnno1       7.61783    1.114830    0.989890   5.4863   66.61 -0.2197 -0.0103  0.2094  1145.2703  0.118180 -395.960915 -395.952920 -395.951975 -395.993986  28.086 -1415.505937 -1423.819804 -1432.116728 -1315.262629
20934    gdb_20935                  CCNc1c[nH]nc1       7.19843    1.078570    0.952160   2.5905   71.44 -0.1870  0.0304  0.2174  1207.9672  0.144371 -360.053049 -360.045132 -360.044188 -360.085859  28.884 -1609.654084 -1619.794629 -1629.278173 -1496.132058
20935    gdb_20936                  CCNc1c[nH]nn1       7.46798    1.096710    0.972490   4.1136   67.92 -0.2014  0.0077  0.2091  1174.7414  0.132360 -376.097103 -376.089399 -376.088455 -376.129691  27.802 -1488.694194 -1498.079219 -1506.969766 -1381.410235
20936    gdb_20937                     CCNc1cnoc1       7.34144    1.070570    0.947140   4.2172   67.47 -0.2095 -0.0015  0.2080  1196.7438  0.131324 -379.904864 -379.897211 -379.896266 -379.937382  27.682 -1528.937601 -1538.355256 -1547.245176 -1421.969907
20937    gdb_20938                     CCNc1conn1       7.50616    1.093310    0.968870   4.5497   64.28 -0.2192 -0.0303  0.1889  1162.1660  0.118937 -395.951483 -395.943893 -395.942949 -395.984033  27.039 -1409.587272 -1418.155280 -1426.452831 -1309.017032
20938    gdb_20939                  CCNc1[nH]ncn1       7.41463    1.134100    1.000220   4.3172   67.21 -0.2134  0.0374  0.2509  1150.4869  0.133114 -376.128247 -376.120492 -376.119548 -376.160920  27.649 -1508.237334 -1517.590356 -1526.480903 -1401.006714
20939    gdb_20940                     CCNc1ncno1       7.45060    1.161630    1.024810   3.6071   64.46 -0.2318  0.0087  0.2404  1118.6325  0.120113 -395.988259 -395.980680 -395.979736 -396.020991  26.616 -1432.664543 -1441.239453 -1449.537005 -1332.208510
20940    gdb_20941                  CCNc1cc[nH]n1       7.16636    1.099640    0.972560   1.4371   71.69 -0.1896  0.0351  0.2247  1194.0315  0.144361 -360.061672 -360.053733 -360.052789 -360.094667  28.892 -1615.065094 -1625.191834 -1634.675378 -1501.659157
20941    gdb_20942                  CCNc1nc[nH]n1       7.41432    1.138970    1.003070   1.5029   67.43 -0.2024  0.0224  0.2248  1150.0641  0.133026 -376.129513 -376.121788 -376.120844 -376.162234  27.668 -1509.031761 -1518.403608 -1527.294155 -1401.831261
20942    gdb_20943                  CCNc1cn[nH]n1       7.42691    1.102520    0.976840   1.6398   67.55 -0.2058  0.0076  0.2134  1170.5281  0.132997 -376.103179 -376.095449 -376.094505 -376.135925  27.609 -1492.506939 -1501.875648 -1510.766196 -1385.322126
20943    gdb_20944                  CCNc1n[nH]nn1       7.62294    1.139730    1.009740   2.1860   64.02 -0.2220 -0.0158  0.2062  1127.8691  0.120960 -392.146983 -392.139430 -392.138486 -392.179618  26.595 -1371.390172 -1379.980770 -1388.278321 -1270.513080
20944    gdb_20945                     CCNc1ccon1       7.30996    1.092300    0.969720   3.3489   67.88 -0.2178  0.0045  0.2223  1180.6608  0.131474 -379.913838 -379.906165 -379.905221 -379.946624  27.614 -1534.568867 -1543.973972 -1552.864519 -1427.769345
20945    gdb_20946                     CCNc1ncon1       7.57383    1.131280    0.999330   1.8845   63.66 -0.2293 -0.0082  0.2211  1138.0301  0.120008 -395.984109 -395.976556 -395.975611 -396.016781  26.624 -1430.060381 -1438.651606 -1446.948530 -1329.566697
20946    gdb_20947                     CCNc1cnon1       7.42839    1.094780    0.971970   4.8993   64.17 -0.2347 -0.0313  0.2034  1160.8000  0.119346 -395.937485 -395.929905 -395.928961 -395.970331  26.749 -1400.803401 -1409.377684 -1417.675235 -1300.418904
20947    gdb_20948                     CCNc1nnon1       7.76567    1.123090    0.995810   4.2144   60.62 -0.2478 -0.0559  0.1919  1124.8235  0.107005 -411.986367 -411.978842 -411.977898 -412.019038  26.196 -1282.873125 -1290.592740 -1298.297296 -1188.756187
20948    gdb_20949                  CCOc1ccn[nH]1       7.28676    1.163160    1.015900   3.3964   67.60 -0.2106  0.0423  0.2529  1135.2702  0.131745 -379.932789 -379.925053 -379.924109 -379.965564  27.721 -1546.460790 -1555.826362 -1564.716909 -1439.654366
20949    gdb_20950                     CCOc1ccno1       7.40215    1.193670    1.041320   2.5817   64.75 -0.2272  0.0095  0.2367  1102.2705  0.118770 -399.792002 -399.784506 -399.783562 -399.824626  26.530 -1470.386619 -1479.014240 -1487.311792 -1370.223005
20950    gdb_20951                     CCOc1cnno1       7.81782    1.168580    1.029750   4.2179   61.95 -0.2426 -0.0227  0.2199  1093.1478  0.105657 -415.833772 -415.826059 -415.825114 -415.866566  26.660 -1347.993498 -1355.595770 -1363.299698 -1254.313935
20951    gdb_20952                  CCOc1c[nH]nc1       7.35129    1.126030    0.988580   1.2881   67.39 -0.2075  0.0250  0.2325  1157.2322  0.131937 -379.929972 -379.922335 -379.921391 -379.962502  27.598 -1544.693097 -1554.120792 -1563.011340 -1437.732933
20952    gdb_20953                  CCOc1c[nH]nn1       7.57764    1.168520    1.025360   2.7676   64.09 -0.2228  0.0002  0.2230  1112.0023  0.119875 -395.973743 -395.966274 -395.965330 -396.006241  26.539 -1423.555622 -1432.199559 -1440.497110 -1322.952752
20953    gdb_20954                     CCOc1cnoc1       7.46422    1.119570    0.985610   3.9034   63.47 -0.2326 -0.0077  0.2249  1144.5238  0.118808 -399.780262 -399.772857 -399.771912 -399.812575  26.450 -1463.019663 -1471.704388 -1480.001312 -1362.660894
20954    gdb_20955                     CCOc1conn1       7.61238    1.161690    1.020760   3.0915   60.66 -0.2410 -0.0393  0.2018  1100.4780  0.106315 -415.826098 -415.818689 -415.817745 -415.858780  25.843 -1343.177994 -1350.971029 -1358.675584 -1249.428150
20955    gdb_20956                     CCOc1ncno1       7.66584    1.222760    1.068690   2.6404   59.89 -0.2619 -0.0044  0.2575  1065.0929  0.107579 -415.858760 -415.851502 -415.850558 -415.891113  25.181 -1363.673693 -1371.561482 -1379.266037 -1269.717398
20956    gdb_20957                  CCOc1cc[nH]n1       7.30752    1.170370    1.021660   1.6119   67.50 -0.2139  0.0315  0.2454  1132.9023  0.131812 -379.940701 -379.933023 -379.932079 -379.973158  27.788 -1551.425641 -1560.827609 -1569.718156 -1444.419669
20957    gdb_20958                  CCOc1nc[nH]n1       7.54982    1.200310    1.049230   2.8188   63.13 -0.2327  0.0143  0.2469  1094.3149  0.120644 -396.004563 -395.997173 -395.996228 -396.036803  26.257 -1442.895450 -1451.588959 -1459.885883 -1342.130682
20958    gdb_20959                  CCOc1cn[nH]n1       7.66499    1.163600    1.023160   1.4479   63.41 -0.2312  0.0026  0.2338  1113.1949  0.120431 -395.980664 -395.973179 -395.972235 -396.013071  26.446 -1427.898612 -1436.532508 -1444.830060 -1327.238638
20959    gdb_20960                  CCOc1n[nH]nn1       7.80965    1.199470    1.053470   0.5683   59.72 -0.2551 -0.0253  0.2299  1073.9789  0.108519 -412.021118 -412.013871 -412.012926 -412.053438  25.172 -1304.679690 -1312.573753 -1320.277681 -1210.342497
20960    gdb_20961                     CCOc1ccon1       7.43886    1.166160    1.020990   1.7452   63.79 -0.2492  0.0002  0.2494  1118.2572  0.118981 -399.791933 -399.784560 -399.783616 -399.824189  26.414 -1470.343321 -1479.048126 -1487.345677 -1369.948783
20961    gdb_20962                     CCOc1ncon1       7.71034    1.193250    1.046870   0.5886   59.43 -0.2652 -0.0184  0.2468  1081.3626  0.107674 -415.857234 -415.850054 -415.849110 -415.889381  25.099 -1362.716115 -1370.652848 -1378.357404 -1268.630553
20962    gdb_20963                     CCOc1cnon1       7.70138    1.155990    1.017930   3.6027   60.10 -0.2674 -0.0370  0.2304  1103.7538  0.106832 -415.814350 -415.807084 -415.806140 -415.846600  25.526 -1335.806019 -1343.688787 -1351.393342 -1241.785090
20963    gdb_20964                     CCOc1nnon1       7.86992    1.183830    1.042490   3.6544   56.50 -0.2853 -0.0666  0.2187  1069.2022  0.094548 -431.858137 -431.850973 -431.850029 -431.890334  24.749 -1214.678584 -1221.736178 -1228.847737 -1127.001771
20964    gdb_20965                CN(C)c1ccn[nH]1       4.61394    1.612730    1.221960   3.7515   71.58 -0.1898  0.0445  0.2344   978.6189  0.143794 -360.049379 -360.041328 -360.040384 -360.082060  29.113 -1607.351126 -1617.407585 -1626.891129 -1493.748151
20965    gdb_20966                   CN(C)c1ccno1       4.67149    1.642090    1.239730   4.0003   69.23 -0.2023  0.0159  0.2182   956.7585  0.130731 -379.909227 -379.901318 -379.900374 -379.941773  28.041 -1531.675423 -1540.932436 -1549.822983 -1424.725299
20966    gdb_20967                CN(C)c1cnn[nH]1       4.71438    1.608830    1.227090   5.9136   67.90 -0.2059  0.0188  0.2247   958.9268  0.131681 -376.085535 -376.077654 -376.076710 -376.118110  28.092 -1481.435170 -1490.709125 -1499.599673 -1374.143054
20967    gdb_20968                   CN(C)c1cnno1       4.77286    1.623860    1.233860   5.4138   66.33 -0.2172 -0.0120  0.2052   942.4512  0.117832 -395.953047 -395.944960 -395.944016 -395.985752  28.041 -1410.568696 -1418.824832 -1427.122383 -1310.095720
20968    gdb_20969                CN(C)c1c[nH]nc1       4.63578    1.565660    1.200370   2.4908   71.20 -0.1839  0.0308  0.2147   991.0561  0.143890 -360.045040 -360.037111 -360.036167 -360.077624  28.972 -1604.628364 -1614.761380 -1624.244923 -1490.964522
20969    gdb_20970                CN(C)c1c[nH]nn1       4.71304    1.625270    1.236930   3.9650   68.08 -0.1945  0.0068  0.2013   955.7380  0.131723 -376.088443 -376.080629 -376.079685 -376.120788  28.035 -1483.259966 -1492.575965 -1501.466512 -1375.823523
20970    gdb_20971                   CN(C)c1cnoc1       4.66699    1.554570    1.201420   4.0098   67.33 -0.2046 -0.0032  0.2015   977.9323  0.130843 -379.895588 -379.887898 -379.886954 -379.927964  27.762 -1523.116828 -1532.511265 -1541.401812 -1416.060027
20971    gdb_20972                   CN(C)c1conn1       4.72123    1.616930    1.236470   4.2686   64.38 -0.2125 -0.0313  0.1813   943.0334  0.118383 -395.942722 -395.935057 -395.934113 -395.974971  27.208 -1404.089666 -1412.610610 -1420.908162 -1303.330545
20972    gdb_20973                CN(C)c1[nH]ncn1       4.70891    1.667800    1.256410   4.0191   67.33 -0.2068  0.0365  0.2434   944.4716  0.132476 -376.120200 -376.112264 -376.111320 -376.152664  27.918 -1503.187769 -1512.427212 -1521.317759 -1395.826000
20973    gdb_20974                   CN(C)c1ncno1       4.77636    1.690960    1.270050   3.4634   64.74 -0.2242  0.0095  0.2337   925.4039  0.119490 -395.981323 -395.973450 -395.972505 -396.014182  26.823 -1428.312140 -1436.702563 -1444.999487 -1327.935801
20974    gdb_20975                CN(C)c1cc[nH]n1       4.60546    1.627810    1.229910   1.3883   71.68 -0.1834  0.0355  0.2189   975.9484  0.143754 -360.053276 -360.045254 -360.044309 -360.085775  29.174 -1609.796528 -1619.871185 -1629.354101 -1496.079347
20975    gdb_20976                CN(C)c1nc[nH]n1       4.69812    1.683100    1.265820   1.5492   67.71 -0.1939  0.0213  0.2152   941.2143  0.132438 -376.121175 -376.113298 -376.112354 -376.153567  27.863 -1503.799591 -1513.076056 -1521.966604 -1396.392640
20976    gdb_20977                CN(C)c1cn[nH]n1       4.71698    1.628290    1.236810   1.4022   67.52 -0.1988  0.0079  0.2067   954.8190  0.132413 -376.094967 -376.087127 -376.086182 -376.127380  27.846 -1487.353835 -1496.653518 -1505.543438 -1379.960062
20977    gdb_20978                CN(C)c1n[nH]nn1       4.80081    1.681110    1.270100   2.1974   64.06 -0.2131 -0.0151  0.1980   922.9143  0.120299 -392.139519 -392.131751 -392.130806 -392.171973  26.856 -1366.706444 -1375.162128 -1383.459052 -1265.715773
20978    gdb_20979                   CN(C)c1ccon1       4.66086    1.615980    1.227240   3.1674   67.86 -0.2103  0.0059  0.2162   963.5201  0.130895 -379.905844 -379.898057 -379.897113 -379.938211  27.887 -1529.552560 -1538.886129 -1547.776676 -1422.490112
20979    gdb_20980                   CN(C)c1ncon1       4.75371    1.669020    1.260570   1.7870   63.93 -0.2192 -0.0092  0.2100   929.9180  0.119567 -395.975536 -395.967858 -395.966914 -396.007824  26.716 -1424.680746 -1433.193533 -1441.491084 -1323.946099
20980    gdb_20981                   CN(C)c1cnon1       4.72715    1.613160    1.229350   4.6825   64.09 -0.2265 -0.0298  0.1967   946.4699  0.118823 -395.929793 -395.922104 -395.921160 -395.962168  26.974 -1395.976602 -1404.482486 -1412.780038 -1295.296548
20981    gdb_20982                   CN(C)c1nnon1       4.79243    1.668890    1.262920   4.0017   60.80 -0.2371 -0.0563  0.1809   914.1446  0.106569 -411.977781 -411.970110 -411.969166 -412.010183  26.273 -1277.485332 -1285.113332 -1292.817887 -1183.199595
20982    gdb_20983                 CN1C(=N)NN=C1O       3.45789    2.219420    1.365470   1.8445   60.44 -0.1929  0.0478  0.2407   843.6322  0.108578 -412.053580 -412.045889 -412.044945 -412.086065  27.650 -1325.049887 -1332.665336 -1340.369892 -1230.816233
20983    gdb_20984                 CN1C(=N)ON=C1C       3.44412    2.153670    1.347550   3.9791   64.44 -0.2173  0.0106  0.2279   881.2511  0.118650 -395.986176 -395.978214 -395.977269 -396.018936  28.031 -1431.357442 -1439.692016 -1447.988940 -1330.918979
20984    gdb_20985                 CN1C(=N)ON=C1N       3.47223    2.214380    1.367020   4.4641   60.97 -0.2110  0.0308  0.2418   847.8501  0.108159 -412.035860 -412.028211 -412.027267 -412.067924  27.565 -1313.930427 -1321.572232 -1329.276788 -1219.432592
20985    gdb_20986                 CN1C(=N)ON=C1O       3.48558    2.238610    1.374910   3.2592   57.05 -0.2197  0.0313  0.2510   826.9604  0.095792 -431.914112 -431.906662 -431.905718 -431.946519  26.324 -1249.803400 -1256.681526 -1263.793086 -1162.258365
20986    gdb_20987               Cc1n[nH]c(=O)n1C       3.45269    2.139120    1.343090   3.2014   62.95 -0.2155  0.0239  0.2394   878.6745  0.119787 -396.036706 -396.028802 -396.027858 -396.068861  27.998 -1463.065471 -1471.436441 -1479.733993 -1362.247365
20987    gdb_20988               Cn1c(n[nH]c1=O)N       3.48322    2.194210    1.361190   3.8274   59.35 -0.2036  0.0433  0.2468   845.8876  0.109007 -412.085785 -412.078005 -412.077061 -412.117755  27.746 -1345.258814 -1352.818415 -1360.522971 -1250.701993
20988    gdb_20989               Cn1c(=O)[nH]nc1O       3.49844    2.216930    1.368750   2.9752   55.34 -0.2130  0.0444  0.2574   824.9292  0.096555 -431.965155 -431.957552 -431.956608 -431.997223  26.611 -1281.833342 -1288.615459 -1295.727019 -1194.075581
20989    gdb_20990                  Cc1noc(=O)n1C       3.46801    2.162020    1.354480   5.7322   59.21 -0.2478  0.0016  0.2494   861.8020  0.106980 -415.893213 -415.885614 -415.884670 -415.925200  26.680 -1385.293261 -1392.967069 -1400.671624 -1291.107298
20990    gdb_20991                  Cn1c(noc1=O)N       3.49594    2.223330    1.374010   6.2240   55.78 -0.2356  0.0219  0.2576   828.4924  0.096372 -431.942991 -431.935641 -431.934697 -431.974593  26.273 -1267.925233 -1274.866110 -1281.977669 -1179.875052
20991    gdb_20992                   Cc1nnc(n1C)C       3.45797    2.028280    1.309940   5.7921   70.68 -0.2353  0.0267  0.2620   939.8263  0.142073 -360.080645 -360.072037 -360.071093 -360.115082  29.767 -1626.970822 -1636.677759 -1646.161302 -1514.469754
20992    gdb_20993                   Cn1c(nnc1N)N       3.52507    2.117350    1.344120   5.1772   63.55 -0.2019  0.0460  0.2479   874.8586  0.121142 -392.178125 -392.170211 -392.169267 -392.210016  28.777 -1390.932057 -1399.296124 -1407.593676 -1289.588098
20993    gdb_20994                   Cn1c(nnc1O)O       3.55375    2.171640    1.359510   3.4588   55.05 -0.2159  0.0546  0.2706   830.6612  0.096215 -431.938783 -431.931235 -431.930291 -431.971179  26.690 -1265.284675 -1272.101305 -1279.212865 -1177.732737
20994    gdb_20995                   Cc1cn(nc1C)C       3.55701    1.734810    1.192210   1.9389   76.23 -0.2185  0.0329  0.2513  1036.7162  0.153693 -344.023101 -344.014236 -344.013292 -344.056965  30.907 -1739.465616 -1749.900463 -1759.977002 -1620.227610
20995    gdb_20996                   Cc1cn(nc1N)C       3.66324    1.751070    1.204690   1.7450   73.10 -0.1913  0.0386  0.2299  1004.6071  0.143092 -360.071531 -360.062899 -360.061955 -360.105233  30.553 -1621.251705 -1630.943582 -1640.427125 -1508.289418
20996    gdb_20997                   Cc1cn(nc1O)C       3.69256    1.761130    1.210420   2.0801   68.82 -0.2059  0.0326  0.2385   983.3664  0.130817 -379.951885 -379.943539 -379.942595 -379.985428  29.312 -1558.443702 -1567.426493 -1576.317041 -1452.119204
20997    gdb_20998                  Cn1cc(cn1)C#C       7.07747    1.292500    1.100530   2.5087   74.63 -0.2218  0.0033  0.2250  1030.9836  0.107672 -341.577282 -341.569734 -341.568790 -341.609956  26.996 -1460.395421 -1468.102486 -1475.807042 -1367.152603
20998    gdb_20999                  Cn1cc(cn1)C#N       7.04793    1.301210    1.106080   5.3067   68.17 -0.2590 -0.0190  0.2400  1001.9556  0.097678 -357.683842 -357.676739 -357.675795 -357.716136  24.646 -1378.658608 -1385.755735 -1392.867295 -1291.554712
20999    gdb_21000                  Cn1cc(cn1)C=O       7.22081    1.263520    1.082690   5.1290   68.21 -0.2462 -0.0379  0.2084  1033.7665  0.108261 -378.756700 -378.749344 -378.748400 -378.789140  25.399 -1436.305978 -1444.132897 -1451.837453 -1342.660300
21000    gdb_21001                  Cn1cc(nn1)C=O       7.61860    1.280720    1.104100   7.0602   64.26 -0.2545 -0.0515  0.2030  1007.0019  0.095805 -394.787466 -394.780251 -394.779306 -394.819572  24.639 -1307.007748 -1314.033966 -1321.144898 -1219.529856
21001    gdb_21002                   Cn1cc(cn1)CO       5.06412    1.302170    1.080560   1.7893   68.05 -0.2330  0.0174  0.2505  1078.4938  0.131728 -379.934975 -379.926883 -379.925938 -379.968824  28.092 -1547.832525 -1556.974703 -1565.864623 -1441.700045
21002    gdb_21003                   Cn1cc(nn1)CO       5.25900    1.362970    1.097380   3.3277   64.13 -0.2421  0.0070  0.2491  1043.0210  0.119256 -395.973293 -395.965240 -395.964295 -396.007053  27.439 -1423.273243 -1431.550714 -1439.847638 -1323.462289
21003    gdb_21004                 Cc1c(cn(n1)C)N       3.65214    1.750690    1.203550   2.3548   73.26 -0.1871  0.0346  0.2218  1004.2950  0.142765 -360.065950 -360.057247 -360.056302 -360.099296  30.800 -1617.749577 -1627.396901 -1636.879817 -1504.563897
21004    gdb_21005                 Cn1cc(c(n1)N)N       3.79687    1.759320    1.217540   1.8522   69.84 -0.1776  0.0398  0.2174   971.8545  0.132363 -376.114120 -376.105703 -376.104759 -376.147079  30.193 -1499.372515 -1508.310125 -1517.200673 -1392.321362
21005    gdb_21006                 Cn1cc(c(n1)O)N       3.80580    1.773170    1.222130   1.8269   65.52 -0.1839  0.0323  0.2161   951.0830  0.119805 -395.993313 -395.985072 -395.984128 -396.026112  29.310 -1435.835973 -1443.995473 -1452.293024 -1335.421983
21006    gdb_21007                  Cn1cc(nn1)C#C       7.54065    1.310960    1.124780   4.6166   70.74 -0.2382 -0.0122  0.2260  1001.6044  0.095603 -357.611831 -357.604548 -357.603604 -357.643666  25.952 -1333.471058 -1340.455233 -1347.566792 -1246.079134
21007    gdb_21008                  Cn1cc(nn1)C#N       7.49932    1.319240    1.129950   6.9384   64.34 -0.2779 -0.0359  0.2420   973.7785  0.085311 -373.715586 -373.708666 -373.707722 -373.747310  23.817 -1249.974083 -1256.296863 -1262.815427 -1168.889880
21008    gdb_21009                 Cc1c(cn(n1)C)O       3.66254    1.761180    1.207590   0.4839   68.93 -0.2024  0.0289  0.2312   983.0556  0.130173 -379.943101 -379.934561 -379.933617 -379.976450  29.830 -1552.931663 -1561.792717 -1570.683265 -1446.485429
21009    gdb_21010                CN1C=CC(=N)N=N1       5.63867    1.651150    1.287600   5.4332   72.05 -0.2191 -0.0531  0.1660   903.0969  0.108371 -374.874846 -374.867753 -374.866809 -374.906598  25.605 -1349.568546 -1357.559873 -1365.264429 -1255.130952
21010    gdb_21011                  Cn1ccc(n1)C#C       6.35448    1.369960    1.135100   2.9346   74.71 -0.2260 -0.0039  0.2221  1006.8475  0.107555 -341.575420 -341.567912 -341.566967 -341.607980  26.977 -1459.226999 -1466.959165 -1474.663093 -1365.912645
21011    gdb_21012                  Cn1ccc(n1)C#N       6.34716    1.378790    1.140950   6.7239   68.17 -0.2634 -0.0274  0.2360   978.8028  0.097455 -357.681000 -357.673914 -357.672970 -357.713182  24.731 -1376.875228 -1383.983022 -1391.094582 -1289.701050
21012    gdb_21013                  Cn1ccc(=O)cn1       5.68056    1.589710    1.252130   5.7605   69.31 -0.2233 -0.0383  0.1850   916.5183  0.108806 -378.746833 -378.739833 -378.738889 -378.778792  25.185 -1430.114346 -1438.164659 -1445.869215 -1336.166836
21013    gdb_21014                  Cn1ccc(=O)nn1       5.71281    1.644960    1.287640   7.2140   65.36 -0.2308 -0.0606  0.1702   884.5875  0.095927 -394.770412 -394.763469 -394.762525 -394.802076  24.756 -1296.306210 -1303.503110 -1310.614670 -1208.550959
21014    gdb_21015                  Cn1ccc(n1)C=O       5.11673    1.458510    1.143270   5.5106   68.09 -0.2445 -0.0443  0.2001   989.7454  0.107951 -378.752279 -378.744929 -378.743984 -378.784751  25.517 -1433.531760 -1441.362445 -1449.066373 -1339.906163
21015    gdb_21016                   Cn1ccc(n1)CO       6.08006    1.262440    1.084540   1.3965   68.51 -0.2303  0.0253  0.2556  1078.7881  0.131266 -379.935272 -379.927087 -379.926142 -379.969173  28.365 -1548.018895 -1557.102715 -1565.992635 -1441.919046
21016    gdb_21017                CN1C=NC(=N)C=N1       5.73351    1.650520    1.292030   4.7907   70.83 -0.2239 -0.0447  0.1791   899.9101  0.109531 -374.907634 -374.900655 -374.899711 -374.939278  25.036 -1370.143311 -1378.206174 -1385.910730 -1275.637946
21017    gdb_21018                CN1C=NC(=N)N=N1       5.57868    1.724370    1.359880   5.5643   66.50 -0.2469 -0.0702  0.1766   859.0839  0.096409 -390.927246 -390.920226 -390.919282 -390.959358  24.623 -1233.845846 -1240.993801 -1248.105361 -1146.011529
21018    gdb_21019                  Cn1cnc(n1)C#C       6.78549    1.386140    1.159440   3.4406   69.86 -0.2417 -0.0163  0.2254   977.5849  0.096283 -357.635080 -357.627876 -357.626931 -357.666730  25.658 -1348.060014 -1355.093763 -1362.204695 -1260.552002
21019    gdb_21020                  Cn1cnc(n1)C#N       6.77366    1.394800    1.165150   7.2668   63.49 -0.2813 -0.0417  0.2396   950.4502  0.086018 -373.738124 -373.731296 -373.730352 -373.769613  23.522 -1264.116880 -1270.497392 -1277.015956 -1182.885213
21020    gdb_21021                  Cn1cnc(=O)cn1       5.81535    1.645020    1.292750   6.1985   64.29 -0.2391 -0.0572  0.1819   880.8038  0.097149 -394.802875 -394.796056 -394.795112 -394.834434  24.128 -1316.677034 -1323.951746 -1331.063306 -1228.855895
21021    gdb_21022                  Cn1cnc(=O)nn1       5.61804    1.723890    1.365620   7.0760   60.16 -0.2469 -0.0792  0.1677   839.7479  0.084041 -410.824350 -410.817494 -410.816550 -410.856159  23.780 -1181.548619 -1187.910933 -1194.429496 -1100.261730
21022    gdb_21023                  Cn1cnc(n1)C=O       7.07630    1.338470    1.133640   6.2485   63.34 -0.2541 -0.0543  0.1998   985.2026  0.096669 -394.813255 -394.806138 -394.805194 -394.845186  24.289 -1323.190578 -1330.278292 -1337.389851 -1235.602872
21023    gdb_21024                   Cn1cnc(n1)CO       6.57941    1.291130    1.113910   4.6057   63.38 -0.2536  0.0030  0.2566  1038.9481  0.120426 -396.002115 -395.994361 -395.993417 -396.035032  26.837 -1441.359308 -1449.824404 -1458.121956 -1341.019363
21024    gdb_21025                  Cn1cnn(c1=O)C       3.72369    2.083390    1.358940   2.4152   63.82 -0.2152  0.0143  0.2295   879.7867  0.120015 -396.026159 -396.018278 -396.017334 -396.058669  27.193 -1456.447134 -1464.832537 -1473.130088 -1355.851794
21025    gdb_21026                 Cc1c(nn(n1)C)C       3.51880    1.820110    1.227370   0.1515   72.28 -0.2340  0.0099  0.2440  1000.8900  0.142050 -360.070575 -360.061801 -360.060857 -360.104801  29.768 -1620.651807 -1630.254577 -1639.738120 -1508.018334
21026    gdb_21027                 Cc1c(nn(n1)C)N       3.61193    1.840920    1.240620   1.2120   69.40 -0.2043  0.0145  0.2188   968.5434  0.131439 -376.117896 -376.109409 -376.108465 -376.151773  29.457 -1501.741989 -1510.635674 -1519.526221 -1395.266889
21027    gdb_21028                 Cc1c(nn(n1)C)O       3.63624    1.851860    1.246110   1.1053   65.21 -0.2201  0.0077  0.2278   947.5814  0.119087 -395.996660 -395.988429 -395.987485 -396.031189  28.217 -1437.936246 -1446.102021 -1454.399572 -1338.607846
21028    gdb_21029                 Cc1cc(n(n1)C)C       3.81670    1.696300    1.200770   2.3028   76.12 -0.2232  0.0341  0.2572  1031.0906  0.153675 -344.025219 -344.016394 -344.015449 -344.058995  30.869 -1740.794680 -1751.254627 -1761.330539 -1621.501454
21029    gdb_21030                 Cc1cc(n(n1)C)N       3.90305    1.716950    1.213580   3.0211   72.62 -0.2013  0.0439  0.2452   998.6029  0.142988 -360.071111 -360.062541 -360.061596 -360.104130  30.620 -1620.988151 -1630.718933 -1640.201849 -1507.597275
21030    gdb_21031                 Cc1cc(n(n1)C)O       3.94270    1.727200    1.219450   2.5192   68.36 -0.2109  0.0449  0.2557   976.4975  0.130358 -379.949604 -379.941133 -379.940189 -379.983044  29.724 -1557.012354 -1565.916707 -1574.807254 -1450.623223
21031    gdb_21032                 Cc1nc(n(n1)C)C       3.74914    1.786860    1.238170   2.8923   71.47 -0.2385  0.0187  0.2572   993.7005  0.142340 -360.092552 -360.083851 -360.082907 -360.126775  29.694 -1634.442572 -1644.091150 -1653.574694 -1521.807216
21032    gdb_21033                 Cc1nc(n(n1)C)N       3.86939    1.807530    1.253870   3.2202   67.87 -0.2168  0.0347  0.2515   960.3693  0.131901 -376.142836 -376.134573 -376.133629 -376.175487  29.304 -1517.392063 -1526.426310 -1535.316858 -1410.147637
21033    gdb_21034                 Cc1nc(n(n1)C)O       3.91161    1.819280    1.261340   1.8818   63.71 -0.2300  0.0336  0.2636   938.5634  0.119609 -396.023521 -396.015516 -396.014571 -396.056208  28.052 -1454.791765 -1463.099357 -1471.396281 -1354.307494
21034    gdb_21035             Cc1[nH]c(=O)n(n1)C       3.94623    1.803840    1.257520   3.0660   64.55 -0.2123  0.0221  0.2345   939.5422  0.119694 -396.038338 -396.030432 -396.029488 -396.070629  27.979 -1464.089566 -1472.459281 -1480.756833 -1363.356801
21035    gdb_21036                 CN1N=C(C)OC1=N       3.92391    1.847230    1.276090   2.1484   66.20 -0.2046  0.0119  0.2165   933.8293  0.118630 -396.003053 -395.994976 -395.994032 -396.036209  28.073 -1441.947911 -1450.210322 -1458.507874 -1341.757942
21036    gdb_21037                Cc1nn(c(=O)o1)C       3.97687    1.852990    1.284410   2.9418   60.80 -0.2342  0.0052  0.2394   913.4931  0.107143 -415.912530 -415.904876 -415.903932 -415.944688  26.637 -1397.414852 -1405.054147 -1412.758702 -1303.336193
21037    gdb_21038                 Cn1nc(c(n1)N)N       3.73046    1.855540    1.255540   0.5994   66.25 -0.1901  0.0173  0.2075   935.8559  0.120995 -392.164549 -392.156433 -392.155489 -392.197061  28.943 -1382.412995 -1390.650305 -1398.947857 -1281.458719
21038    gdb_21039                 Cn1nc(c(n1)O)N       3.73734    1.873330    1.261020   1.1035   62.18 -0.1953  0.0118  0.2072   914.5018  0.108357 -412.042003 -412.034119 -412.033175 -412.074171  28.153 -1317.785215 -1325.279555 -1332.984111 -1223.352641
21039    gdb_21040                   Cc1cc(nn1C)N       3.82070    1.733400    1.212860   2.0751   72.78 -0.1909  0.0362  0.2271   993.9488  0.143166 -360.073135 -360.064632 -360.063688 -360.106147  30.555 -1622.258230 -1632.031055 -1641.514598 -1508.862961
21040    gdb_21041                 Cn1c(cc(n1)N)N       3.92730    1.750930    1.225690   2.3841   69.11 -0.1852  0.0490  0.2342   961.7164  0.132479 -376.119400 -376.111158 -376.110214 -376.151701  30.279 -1502.685762 -1511.733187 -1520.623734 -1395.221708
21041    gdb_21042                 Cn1c(cc(n1)N)O       3.96724    1.762230    1.231840   2.3926   64.91 -0.1908  0.0533  0.2441   939.6351  0.119790 -395.998216 -395.990033 -395.989089 -396.031067  29.419 -1438.912650 -1447.108545 -1455.406097 -1338.531290
21042    gdb_21043                   Cc1nc(nn1C)N       3.78522    1.827770    1.253500   2.4033   68.10 -0.2025  0.0239  0.2265   955.4207  0.131990 -376.143548 -376.135287 -376.134343 -376.176380  29.332 -1517.838849 -1526.874352 -1535.764899 -1410.708003
21043    gdb_21044                 Cn1c(nc(n1)N)N       3.89545    1.850900    1.269160   3.0786   64.39 -0.1930  0.0408  0.2337   922.6811  0.121460 -392.193782 -392.185863 -392.184919 -392.225764  28.950 -1400.756965 -1409.117895 -1417.415447 -1299.470110
21044    gdb_21045                 Cn1c(nc(n1)N)O       3.94711    1.861940    1.276960   1.5850   60.25 -0.2011  0.0447  0.2458   900.8664  0.109142 -412.074637 -412.066984 -412.066039 -412.106534  27.733 -1338.263344 -1345.902639 -1353.606566 -1243.660715
21045    gdb_21046             Cn1c(=O)[nH]c(n1)N       3.97938    1.840900    1.271840   3.7177   60.80 -0.2006  0.0402  0.2408   903.3857  0.109025 -412.086545 -412.078888 -412.077944 -412.118412  27.638 -1345.735721 -1353.372506 -1361.077061 -1251.114267
21046    gdb_21047                 CN1N=C(N)OC1=N       3.95500    1.892790    1.292920   3.1346   62.22 -0.1917  0.0375  0.2292   896.4376  0.107964 -412.052187 -412.044376 -412.043432 -412.084738  27.832 -1324.175767 -1331.715915 -1339.420471 -1229.983528
21047    gdb_21048                Cn1c(=O)oc(n1)N       4.00822    1.898630    1.300550   3.5893   57.02 -0.2145  0.0328  0.2473   876.4981  0.096466 -431.962793 -431.955386 -431.954442 -431.994507  26.433 -1280.351166 -1287.256275 -1294.367834 -1192.371266
21048    gdb_21049                 Cn1nc(c(n1)O)O       3.70845    1.895480    1.265520   1.8303   57.90 -0.2098  0.0044  0.2142   894.3614  0.095968 -431.918010 -431.910449 -431.909505 -431.949929  26.919 -1252.249430 -1259.057903 -1266.169462 -1164.398170
21049    gdb_21050                   Cc1cc(nn1C)O       3.83874    1.744210    1.217870   2.5897   68.23 -0.2081  0.0295  0.2376   969.1429  0.130890 -379.953492 -379.945313 -379.944369 -379.986340  29.264 -1559.452109 -1568.539694 -1577.430242 -1452.691493
21050    gdb_21051                 Cn1c(cc(n1)O)N       3.95041    1.761660    1.231120   2.9791   64.60 -0.1994  0.0426  0.2420   936.8626  0.120220 -396.000048 -395.992147 -395.991203 -396.032083  28.988 -1440.062246 -1448.435099 -1456.732651 -1339.168839
21051    gdb_21052                 Cn1c(cc(n1)O)O       3.99142    1.773120    1.237310   2.1136   60.45 -0.2063  0.0472  0.2535   914.8855  0.107563 -415.878834 -415.871012 -415.870068 -415.911347  28.083 -1376.270309 -1383.804182 -1391.508738 -1282.414415
21052    gdb_21053                   Cc1nc(nn1C)O       3.80689    1.837050    1.258670   3.5389   63.55 -0.2237  0.0153  0.2390   932.0794  0.119746 -396.021362 -396.013430 -396.012486 -396.053951  27.934 -1453.436973 -1461.790373 -1470.087925 -1352.891206
21053    gdb_21054                 Cn1c(nc(n1)O)N       3.92024    1.860280    1.274320   4.1262   59.85 -0.2090  0.0335  0.2425   899.4540  0.109119 -412.071645 -412.064014 -412.063070 -412.103444  27.647 -1336.385837 -1344.038937 -1351.743492 -1241.721712
21054    gdb_21055                 Cn1c(nc(n1)O)O       3.97390    1.870590    1.282180   3.0737   55.79 -0.2195  0.0367  0.2562   877.8936  0.096799 -431.951867 -431.944498 -431.943554 -431.983605  26.411 -1273.495003 -1280.423957 -1287.535516 -1185.530163
21055    gdb_21056                 CN1N=C(O)NC1=N       3.97680    1.842730    1.269350   2.8419   61.36 -0.1833  0.0498  0.2331   900.2940  0.107871 -412.052776 -412.044836 -412.043892 -412.085696  28.174 -1324.545370 -1332.004569 -1339.709125 -1230.584682
21056    gdb_21057             Cn1c(=O)[nH]c(n1)O       4.00322    1.854100    1.277440   2.9399   56.25 -0.2097  0.0433  0.2529   879.4945  0.096650 -431.965751 -431.958389 -431.957445 -431.997425  26.425 -1282.207337 -1289.140684 -1296.252244 -1194.202338
21057    gdb_21058                 CN1N=C(O)OC1=N       3.97008    1.900100    1.295610   1.9071   57.61 -0.2030  0.0348  0.2378   875.2991  0.095160 -431.925708 -431.917964 -431.917019 -431.958707  26.856 -1257.079995 -1263.773633 -1270.884565 -1169.906444
21058    gdb_21059                Cn1c(=O)oc(n1)O       4.02515    1.905740    1.304060   1.4168   52.55 -0.2300  0.0281  0.2581   855.2441  0.083887 -451.836251 -451.829047 -451.828103 -451.867863  25.269 -1213.215860 -1219.359801 -1225.878365 -1131.909519
21059    gdb_21060                CN1N=CC(=N)C=N1       5.74839    1.639410    1.286390   2.8809   73.01 -0.2180 -0.0428  0.1753   903.8029  0.108867 -374.879249 -374.872196 -374.871252 -374.911054  25.304 -1352.331468 -1360.347896 -1368.052451 -1257.927132
21060    gdb_21061                CN1N=CC(=N)N=N1       5.76600    1.701280    1.324670   3.4473   68.46 -0.2394 -0.0699  0.1695   870.1100  0.096296 -390.905004 -390.897980 -390.897036 -390.937067  24.686 -1219.888791 -1227.034236 -1234.145796 -1132.023726
21061    gdb_21062                  Cn1ncc(n1)C#C       6.87272    1.366800    1.148460   0.8899   70.72 -0.2411 -0.0213  0.2197   983.6159  0.096127 -357.618643 -357.611336 -357.610392 -357.651034  25.686 -1337.745649 -1344.714764 -1351.826323 -1250.702621
21062    gdb_21063                  Cn1ncc(n1)C#N       6.86383    1.374770    1.153770   4.7328   64.38 -0.2799 -0.0450  0.2349   956.2069  0.085874 -373.722055 -373.715124 -373.714180 -373.754440  23.524 -1254.033438 -1260.349316 -1266.867880 -1173.364019
21063    gdb_21064                  Cn1ncc(=O)cn1       5.81337    1.637510    1.288310   4.1472   66.23 -0.2333 -0.0549  0.1784   883.3039  0.096606 -394.775415 -394.768511 -394.767567 -394.807406  24.361 -1299.445637 -1306.667011 -1313.778570 -1211.895582
21064    gdb_21065                  Cn1ncc(=O)nn1       5.85347    1.694700    1.325230   5.3236   61.89 -0.2392 -0.0802  0.1590   851.6899  0.083936 -410.797815 -410.790998 -410.790053 -410.829531  23.800 -1164.897667 -1171.284454 -1177.802390 -1083.552421
21065    gdb_21066                   Cc1cnn(c1C)C       3.31659    1.984620    1.271200   2.5691   75.41 -0.2177  0.0295  0.2472   976.4578  0.153740 -344.021749 -344.012816 -344.011872 -344.056142  30.746 -1738.617223 -1749.009400 -1759.085940 -1619.711171
21066    gdb_21067                   Cc1cnn(c1N)C       3.42530    1.999160    1.286650   3.1740   72.10 -0.1997  0.0395  0.2392   948.0914  0.143204 -360.067610 -360.059041 -360.058097 -360.100650  30.400 -1618.791242 -1628.522652 -1638.006195 -1505.413544
21067    gdb_21068                   Cc1cnn(c1O)C       3.49515    2.002520    1.293900   2.7101   67.98 -0.2070  0.0414  0.2485   929.1211  0.130397 -379.945764 -379.937171 -379.936226 -379.979517  29.593 -1554.602719 -1563.430516 -1572.320436 -1448.409999
21068    gdb_21069                  Cn1ncc(n1)C=O       5.49261    1.447370    1.153880   3.3210   64.00 -0.2572 -0.0584  0.1988   968.2159  0.096435 -394.794413 -394.787183 -394.786239 -394.827530  24.288 -1311.367053 -1318.383859 -1325.495418 -1224.523573
21069    gdb_21070                   Cn1ncc(n1)CO       6.59021    1.271210    1.092560   1.5331   64.42 -0.2450  0.0018  0.2468  1053.5855  0.119792 -395.979081 -395.971032 -395.970088 -396.013127  27.140 -1426.905265 -1435.185247 -1443.482798 -1327.273779
21070    gdb_21071                   Cc1c(cnn1C)N       3.34162    2.017720    1.283220   2.0682   72.02 -0.1955  0.0320  0.2274   945.0853  0.143088 -360.064595 -360.055961 -360.055016 -360.097834  30.426 -1616.899303 -1626.589924 -1636.072840 -1503.646478
21071    gdb_21072                 Cn1c(c(cn1)N)N       3.45952    2.028300    1.301260   2.1780   68.14 -0.1966  0.0417  0.2382   916.5246  0.132743 -376.111632 -376.103418 -376.102474 -376.143998  29.775 -1497.811272 -1506.876267 -1515.766815 -1390.388007
21072    gdb_21073                 Cn1c(c(cn1)N)O       3.53071    2.039690    1.312620   1.9678   64.03 -0.2063  0.0406  0.2470   895.4920  0.120456 -395.991314 -395.983351 -395.982407 -396.024078  28.483 -1434.581583 -1442.915530 -1451.213081 -1334.145630
21073    gdb_21074                   Cc1c(cnn1C)O       3.35379    2.038720    1.288450   1.1842   68.13 -0.2006  0.0291  0.2297   922.2693  0.130406 -379.942671 -379.934189 -379.933244 -379.975805  29.641 -1552.661834 -1561.559284 -1570.449204 -1446.080685
21074    gdb_21075                 Cn1c(c(cn1)O)N       3.45609    2.050210    1.303830   1.7996   64.51 -0.1942  0.0339  0.2281   894.7797  0.119687 -395.987428 -395.979111 -395.978167 -396.020140  29.304 -1432.143083 -1440.254892 -1448.552443 -1331.674499
21075    gdb_21076                 Cn1c(c(cn1)O)O       3.53499    2.051700    1.312480   2.1221   60.32 -0.2029  0.0367  0.2396   875.3000  0.107121 -415.864761 -415.856681 -415.855737 -415.897891  28.273 -1367.439375 -1374.811351 -1382.515906 -1273.970654
21076    gdb_21077                  Cn1c(ccn1)C#C       3.82730    1.955020    1.304770   1.7857   74.06 -0.2303 -0.0187  0.2116   886.0384  0.107775 -341.577478 -341.570001 -341.569057 -341.609949  26.826 -1460.518412 -1468.270031 -1475.974587 -1367.148211
21077    gdb_21078                  Cn1c(ccn1)C#N       3.81300    1.982400    1.315240   2.1342   67.85 -0.2650 -0.0428  0.2222   860.3195  0.097594 -357.680866 -357.673781 -357.672837 -357.713091  24.619 -1376.791142 -1383.899563 -1391.011123 -1289.643947
21078    gdb_21079                  Cn1c(ccn1)C=O       3.56894    1.925060    1.260520   2.3864   67.89 -0.2602 -0.0627  0.1975   901.5287  0.108228 -378.753065 -378.745805 -378.744861 -378.785072  25.379 -1434.024982 -1441.912143 -1449.616699 -1340.107593
21079    gdb_21080                   Cn1c(ccn1)CO       3.47102    1.815840    1.210290   3.6966   67.37 -0.2274  0.0290  0.2564   961.4718  0.131189 -379.932574 -379.924370 -379.923426 -379.966307  28.314 -1546.325876 -1555.397773 -1564.288321 -1440.120605
21080    gdb_21081                  CN1N=CC=CC1=N       3.43983    2.394860    1.424330   2.2692   73.22 -0.2053 -0.0518  0.1535   837.8621  0.121340 -358.857189 -358.850369 -358.849425 -358.888075  25.910 -1487.092791 -1496.144608 -1504.442160 -1385.734400
21081    gdb_21082                  Cn1c(=O)cccn1       3.47328    2.406240    1.434130   2.6668   67.54 -0.2334 -0.0598  0.1736   818.2538  0.109103 -378.762870 -378.756135 -378.755191 -378.793846  24.907 -1440.177708 -1448.394311 -1456.098866 -1345.613357
21082    gdb_21083                  CN1N=CC=NC1=N       3.46288    2.499980    1.465020   2.3603   69.35 -0.2218 -0.0742  0.1476   806.3390  0.109519 -374.907536 -374.900821 -374.899877 -374.938532  24.889 -1370.081815 -1378.310341 -1386.014896 -1275.169824
21083    gdb_21084                  Cn1c(=O)nccn1       3.51631    2.505970    1.476630   3.8280   63.68 -0.2535 -0.0835  0.1700   786.9060  0.097162 -394.809780 -394.803167 -394.802223 -394.840775  23.937 -1321.009984 -1328.413963 -1335.525522 -1232.834929
21084    gdb_21085                  Cn1c(ncn1)C#C       3.83693    2.017990    1.333600   3.1613   69.09 -0.2495 -0.0338  0.2157   857.9861  0.096499 -357.636972 -357.629788 -357.628843 -357.668699  25.498 -1349.247261 -1356.293560 -1363.404492 -1261.787567
21085    gdb_21086                  Cn1c(ncn1)C#N       3.82751    2.046510    1.344860   3.4023   63.09 -0.2840 -0.0597  0.2243   832.6318  0.086123 -373.737491 -373.730662 -373.729718 -373.769051  23.442 -1263.719667 -1270.099551 -1276.618115 -1182.532553
21086    gdb_21087                  Cn1c(ncn1)C=O       3.62985    1.966950    1.286100   4.4030   63.10 -0.2712 -0.0774  0.1938   875.2813  0.096481 -394.808150 -394.800923 -394.799979 -394.840894  24.298 -1319.987144 -1327.005832 -1334.117392 -1232.909603
21087    gdb_21088                   Cn1c(ncn1)CO       3.51660    1.934560    1.341740   1.8622   62.69 -0.2562 -0.0019  0.2543   889.2040  0.120898 -396.001560 -395.993984 -395.993040 -396.033774  26.699 -1441.011040 -1449.587833 -1457.885385 -1340.229957
21088    gdb_21089                  CN1N=CN=CC1=N       3.51568    2.417640    1.445370   0.1078   68.98 -0.2214 -0.0722  0.1492   813.0902  0.109425 -374.904515 -374.897752 -374.896807 -374.935502  24.988 -1368.186111 -1376.384516 -1384.088444 -1273.268472
21089    gdb_21090                  Cn1c(=O)cncn1       3.55160    2.426790    1.454750   1.8251   63.31 -0.2491 -0.0813  0.1678   794.1113  0.097195 -394.807853 -394.801174 -394.800230 -394.838952  24.006 -1319.800774 -1327.163337 -1334.274897 -1231.690980
21090    gdb_21091                CN1N=NC(=N)N=N1       5.44888    1.809870    1.443530   3.9312   63.01 -0.2512 -0.0874  0.1638   815.4003  0.083459 -406.925210 -406.918364 -406.917420 -406.956824  24.141 -1083.964067 -1090.332028 -1096.850591 -1002.194624
21091    gdb_21092                  Cn1nc(nn1)C#C       7.33472    1.383610    1.172680   2.7665   66.33 -0.2623 -0.0368  0.2254   955.6656  0.084064 -373.655548 -373.648506 -373.647562 -373.687095  24.677 -1212.299697 -1218.545922 -1225.064485 -1131.104425
21092    gdb_21093                  Cn1nc(nn1)C#N       7.31066    1.391680    1.177870   5.7717   60.15 -0.3065 -0.0626  0.2439   929.2180  0.073606 -389.755731 -389.749027 -389.748083 -389.787148  22.684 -1126.561260 -1132.130402 -1138.055970 -1051.661786
21093    gdb_21094                  Cn1nnc(=O)nn1       5.49872    1.800710    1.442370   5.4135   57.31 -0.2508 -0.1012  0.1496   799.8326  0.071099 -426.818624 -426.811876 -426.810932 -426.850363  23.237 -1029.351331 -1034.892235 -1040.817803  -954.397891
21094    gdb_21095                 Cc1c(n(nn1)C)C       3.36809    2.012120    1.290120   4.6508   71.49 -0.2329  0.0096  0.2424   952.6668  0.141777 -360.062636 -360.053924 -360.052980 -360.096522  29.823 -1615.670013 -1625.311688 -1634.795232 -1502.823187
21095    gdb_21096                 Cc1c(n(nn1)C)N       3.48645    2.024690    1.305290   5.1051   68.31 -0.2117  0.0188  0.2305   924.4433  0.130934 -376.107563 -376.099055 -376.098111 -376.140750  29.613 -1495.257938 -1504.138445 -1513.028993 -1388.349857
21096    gdb_21097                 Cc1c(n(nn1)C)O       3.55799    2.024890    1.311750   4.3310   64.28 -0.2222  0.0179  0.2402   906.1152  0.118290 -395.984337 -395.975915 -395.974971 -396.018124  28.670 -1430.203453 -1438.249373 -1446.546924 -1330.409441
21097    gdb_21098                  Cn1nc(nn1)C=O       7.51774    1.343450    1.148070   5.4483   59.57 -0.2701 -0.0713  0.1988   962.5145  0.084221 -410.831464 -410.824440 -410.823496 -410.863369  23.506 -1186.012718 -1192.269610 -1198.788174 -1104.786070
21098    gdb_21099                   Cn1nc(nn1)CO       6.88664    1.296020    1.127390   3.3939   59.96 -0.2737 -0.0285  0.2452  1016.9545  0.108107 -412.022211 -412.014533 -412.013589 -412.055257  26.003 -1305.365557 -1312.989164 -1320.693719 -1211.483936
21099    gdb_21100                   Cc1c(nnn1C)N       3.39562    2.052270    1.303930   4.1459   68.30 -0.2055  0.0108  0.2163   920.4623  0.131342 -376.109312 -376.100991 -376.100047 -376.141937  29.382 -1496.355451 -1505.353303 -1514.243850 -1389.094710
21100    gdb_21101                 Cn1c(c(nn1)N)N       3.52023    2.058760    1.321730   3.9318   64.49 -0.2087  0.0186  0.2273   892.4661  0.120498 -392.154407 -392.146234 -392.145289 -392.186906  28.971 -1376.048798 -1384.250341 -1392.547265 -1275.086365
21101    gdb_21102                 Cn1c(c(nn1)N)O       3.58834    2.066700    1.331680   3.0552   60.41 -0.2231  0.0156  0.2387   872.4911  0.108264 -412.032309 -412.024472 -412.023527 -412.064647  27.673 -1311.702143 -1319.225976 -1326.929904 -1217.376245
21102    gdb_21103                   Cc1c(nnn1C)O       3.41368    2.072740    1.310920   3.4295   64.29 -0.2169  0.0049  0.2217   897.7236  0.118948 -395.989688 -395.981660 -395.980716 -396.022155  28.260 -1433.561253 -1441.854412 -1450.151964 -1332.938930
21103    gdb_21104                 Cn1c(c(nn1)O)N       3.51955    2.082700    1.326060   3.5014   60.64 -0.2094  0.0091  0.2185   870.4408  0.108124 -412.033168 -412.025258 -412.024314 -412.065394  27.983 -1312.241173 -1319.719198 -1327.423753 -1217.844994
21104    gdb_21105                 Cn1c(c(nn1)O)O       3.60639    2.085080    1.332330   3.0054   56.85 -0.2082  0.0114  0.2197   851.2228  0.095291 -431.908904 -431.901092 -431.900148 -431.941070  27.347 -1246.535333 -1253.186301 -1260.297861 -1158.839068
21105    gdb_21106                  Cn1c(cnn1)C#C       3.87539    1.958490    1.311790   4.2195   69.53 -0.2469 -0.0347  0.2123   866.9523  0.095800 -357.613624 -357.606381 -357.605437 -357.645378  25.829 -1334.596181 -1341.605457 -1348.717016 -1247.153430
21106    gdb_21107                  Cn1c(cnn1)C#N       3.85447    1.984020    1.320780   1.7899   63.56 -0.2835 -0.0601  0.2234   842.3260  0.085481 -373.714852 -373.707966 -373.707022 -373.746487  23.708 -1249.513491 -1255.857607 -1262.376171 -1168.373440
21107    gdb_21108                  Cn1c(cnn1)C=O       3.60661    1.927400    1.266220   3.8215   63.26 -0.2746 -0.0776  0.1971   883.7615  0.096193 -394.787424 -394.780349 -394.779405 -394.819086  24.457 -1306.981393 -1314.095462 -1321.207022 -1219.224887
21108    gdb_21109                   Cn1c(cnn1)CO       3.50487    1.821890    1.217130   6.0320   63.45 -0.2445  0.0066  0.2512   942.6321  0.119287 -395.969822 -395.961862 -395.960918 -396.002974  27.342 -1421.095159 -1429.430989 -1437.728541 -1320.902680
21109    gdb_21110                  CN1N=NC=CC1=N       3.48607    2.427490    1.443840   1.7415   68.83 -0.2313 -0.0691  0.1622   814.0941  0.109048 -374.883417 -374.876713 -374.875768 -374.914211  25.106 -1354.946926 -1363.182354 -1370.886282 -1259.908178
21110    gdb_21111                  CN1N=NC=CC1=O       3.51451    2.439700    1.453090   0.3857   63.35 -0.2571 -0.0782  0.1789   794.9098  0.096710 -394.787212 -394.780584 -394.779640 -394.818064  24.180 -1306.848361 -1314.242927 -1321.354486 -1218.583572
21111    gdb_21112                  CN1N=NC=NC1=N       3.50870    2.535710    1.485550   0.6145   64.44 -0.2506 -0.0916  0.1590   783.0505  0.097320 -390.937173 -390.930561 -390.929616 -390.968078  24.087 -1240.075128 -1247.479107 -1254.590039 -1151.483408
21112    gdb_21113                  Cn1c(=O)ncnn1       3.55628    2.542550    1.496420   2.1212   59.03 -0.2638 -0.1022  0.1616   764.1735  0.084876 -410.837589 -410.831060 -410.830116 -410.868519  23.202 -1189.856210 -1196.423720 -1202.942283 -1108.017742
21113    gdb_21114                 CN1N=NN(C)C1=N       3.72273    2.096220    1.364150   1.4062   65.25 -0.2101 -0.0093  0.2008   878.1571  0.119045 -392.135728 -392.127485 -392.126540 -392.169250  27.835 -1364.327558 -1372.485175 -1380.782099 -1264.007066
21114    gdb_21115                Cn1c(=O)n(nn1)C       3.77950    2.105630    1.375870   0.0180   60.61 -0.2422 -0.0223  0.2199   858.9819  0.107581 -412.046267 -412.038415 -412.037471 -412.079037  26.400 -1320.460914 -1327.975334 -1335.679889 -1226.406100
21115    gdb_21116                  CN=C1C=CNN=C1       5.10389    1.585990    1.219240   3.4065   76.00 -0.1998 -0.0328  0.1669   954.0670  0.120967 -358.842925 -358.835792 -358.834848 -358.874311  26.473 -1478.142003 -1486.997410 -1495.294961 -1377.097366
21116    gdb_21117                  CN=C1C=CNN=N1       5.18944    1.637870    1.254540   4.3693   72.83 -0.2142 -0.0531  0.1611   922.6030  0.107928 -374.868767 -374.861440 -374.860495 -374.901033  26.118 -1345.753919 -1353.598409 -1361.302337 -1251.638864
21117    gdb_21118                    CN=c1cconc1       5.16761    1.575600    1.216680   0.4121   71.17 -0.2323 -0.0584  0.1738   941.0939  0.107390 -378.688103 -378.681027 -378.680083 -378.719829  25.565 -1393.260743 -1401.263365 -1408.967921 -1299.167023
21118    gdb_21119                  CN=C1C=CON=N1       1.85423    1.507790    0.855690   3.6998   66.62 -0.2392 -0.0377  0.2015  1254.4052  0.089025 -394.815606 -394.804688 -394.803743 -394.855921  31.506 -1324.665851 -1329.368404 -1336.479336 -1242.339181
21119    gdb_21120                  CN=C1C=NNC=N1       5.35331    1.618540    1.252360   3.6437   71.48 -0.2202 -0.0410  0.1792   922.0974  0.109117 -374.903765 -374.896594 -374.895650 -374.935789  25.449 -1367.715479 -1375.657860 -1383.362416 -1273.448567
21120    gdb_21121                  CN=C1C=NNN=C1       5.26276    1.601590    1.237430   1.8548   71.97 -0.2182 -0.0467  0.1715   927.6236  0.108923 -374.873410 -374.866318 -374.865373 -374.904989  25.555 -1348.667443 -1356.659398 -1364.363326 -1254.121290
21121    gdb_21122                  CN=C1C=NNN=N1       5.32134    1.657420    1.278460   1.7510   68.58 -0.2350 -0.0679  0.1671   894.6700  0.096144 -390.898753 -390.891594 -390.890650 -390.931018  24.971 -1215.966232 -1223.026964 -1230.138523 -1128.227924
21122    gdb_21123                    CN=c1cnocn1       5.40908    1.610900    1.250790   1.1657   66.94 -0.2554 -0.0602  0.1952   908.5936  0.095797 -394.753027 -394.746096 -394.745152 -394.784680  24.490 -1285.396966 -1292.601397 -1299.712956 -1197.634812
21123    gdb_21124                    CN=c1cnonc1       5.27697    1.561730    1.214070   3.1031   68.31 -0.2573 -0.0739  0.1834   929.5628  0.094665 -394.700269 -394.693188 -394.692244 -394.732292  25.077 -1252.290846 -1259.401150 -1266.512710 -1164.760870
21124    gdb_21125                  CN=C1C=NON=N1       5.29830    1.637380    1.260510   2.3234   65.11 -0.2571 -0.0931  0.1641   890.2738  0.081646 -410.734461 -410.727263 -410.726319 -410.766679  25.079 -1125.142462 -1131.290168 -1137.808731 -1044.112225
21125    gdb_21126                  CN=C1N=CNN=N1       5.10990    1.731820    1.339800   3.9262   67.34 -0.2349 -0.0690  0.1660   871.3489  0.096362 -390.921413 -390.914497 -390.913553 -390.952837  24.815 -1230.185586 -1237.398802 -1244.510362 -1141.919543
21126    gdb_21127                  CN=C1N=CON=N1       1.83185    1.550050    0.851520   3.1650   60.90 -0.2599 -0.0361  0.2238  1236.9877  0.078033 -410.893340 -410.882274 -410.881330 -410.934945  30.441 -1224.840465 -1228.560966 -1235.079529 -1149.700654
21127    gdb_21128                 CN=c1nn[nH]nn1       5.05917    1.774380    1.395060   2.3339   63.69 -0.2448 -0.0849  0.1599   837.0072  0.083711 -406.920053 -406.913326 -406.912381 -406.951197  24.031 -1080.728003 -1087.170638 -1093.688574  -998.663631
21128    gdb_21129                  CN=C1N=NON=N1       5.00219    1.761930    1.379300   2.3244   60.32 -0.2686 -0.1102  0.1584   830.8441  0.068853 -426.762074 -426.755018 -426.754074 -426.793496  24.683  -993.865697  -999.213329 -1005.138896  -918.713337
21129    gdb_21130               Cc1[nH]c(=NC)on1       7.01727    1.304300    1.115200   3.8557   66.63 -0.2138  0.0102  0.2240  1053.1159  0.118099 -395.979354 -395.971112 -395.970168 -396.012609  28.536 -1427.076575 -1435.235447 -1443.532999 -1326.948729
21130    gdb_21131               CN=c1[nH]c(no1)O       7.22342    1.329100    1.130480   2.9364   58.70 -0.2166  0.0299  0.2465   989.5883  0.095065 -431.906456 -431.898718 -431.897774 -431.939997  26.856 -1244.999191 -1251.696595 -1258.808154 -1158.165751
21131    gdb_21132            CN=c1[nH]c(n[nH]1)O       6.98990    1.319930    1.119720   1.9062   61.89 -0.1928  0.0463  0.2391  1007.7010  0.108107 -412.047291 -412.039588 -412.038644 -412.079235  27.909 -1321.103483 -1328.711402 -1336.415957 -1226.530346
21132    gdb_21133                  CN=C1NN=CC=C1       5.05648    1.647460    1.252400   1.4358   74.45 -0.2061 -0.0525  0.1536   935.6419  0.121075 -358.850669 -358.843691 -358.842746 -358.881789  26.136 -1483.001432 -1491.954103 -1500.251027 -1381.789878
21133    gdb_21134                  CN=C1NN=CC=N1       5.38562    1.642100    1.268240   2.0446   71.14 -0.2157 -0.0771  0.1386   915.7203  0.109094 -374.900236 -374.893147 -374.892203 -374.932083  25.243 -1365.501000 -1373.494837 -1381.199392 -1271.123018
21134    gdb_21135                  CN=C1NN=CN=C1       5.25295    1.656310    1.269310   1.8376   69.78 -0.2235 -0.0712  0.1524   910.0644  0.109182 -374.897497 -374.890574 -374.889629 -374.928683  25.270 -1363.782252 -1371.880256 -1379.584184 -1268.989488
21135    gdb_21136                  CN=C1NN=NC=C1       5.27396    1.634550    1.257710   1.0527   70.11 -0.2298 -0.0715  0.1583   916.0568  0.108566 -374.874939 -374.867988 -374.867044 -374.906179  25.415 -1349.626904 -1357.707338 -1365.411893 -1254.868025
21136    gdb_21137                  CN=C1NN=NC=N1       5.64420    1.632430    1.276180   0.6490   66.12 -0.2431 -0.0944  0.1487   894.8182  0.096947 -390.928902 -390.921941 -390.920997 -390.960604  24.366 -1234.885001 -1242.069979 -1249.181539 -1146.793405
21137    gdb_21138                 CN=c1[nH]nnn1C       3.52650    1.962320    1.281070   1.0141   65.95 -0.2083 -0.0131  0.1952   922.2714  0.118629 -392.127687 -392.119274 -392.118330 -392.161142  28.199 -1359.281758 -1367.332698 -1375.630250 -1258.919223
21138    gdb_21139                  CN=c1n(nco1)C       3.53339    1.963860    1.282750   0.9754   66.34 -0.2030  0.0055  0.2085   925.5083  0.118476 -395.981451 -395.973122 -395.972178 -396.015807  27.587 -1428.392462 -1436.496740 -1444.794292 -1328.955503
21139    gdb_21140                  Cc1noc(=NC)o1       6.98750    1.338110    1.138950   2.1419   62.78 -0.2396 -0.0040  0.2356  1025.0018  0.105755 -415.851934 -415.844030 -415.843086 -415.885087  26.970 -1359.390317 -1366.872734 -1374.577290 -1265.936029
21140    gdb_21141                  CN=c1oc(no1)N       7.09521    1.364910    1.154160   3.1029   59.02 -0.2281  0.0241  0.2523   983.9802  0.095125 -431.902577 -431.894939 -431.893995 -431.935100  26.705 -1242.565084 -1249.325238 -1256.436798 -1155.092839
21141    gdb_21142                  CN=c1oc(no1)O       7.24141    1.362510    1.154970   1.9909   54.96 -0.2409  0.0188  0.2597   963.2961  0.082919 -451.776592 -451.769301 -451.768356 -451.809010  25.158 -1175.779301 -1181.868648 -1188.386584 -1094.978732
21142    gdb_21143                    CN=c1cccno1       5.03941    1.687190    1.273980   2.7609   70.87 -0.2322 -0.0735  0.1587   912.5971  0.107177 -378.698244 -378.691111 -378.690167 -378.729974  25.673 -1399.624312 -1407.591166 -1415.295721 -1305.533102
21143    gdb_21144                  CN=C1ON=CC=N1       5.12804    1.750070    1.315430   2.8814   66.59 -0.2501 -0.0985  0.1516   876.7777  0.094984 -394.741138 -394.734027 -394.733082 -394.773678  24.816 -1277.936511 -1285.027990 -1292.138922 -1190.730958
21144    gdb_21145                  CN=c1n(cno1)C       3.39647    2.010860    1.283310   3.5561   65.67 -0.2143  0.0052  0.2195   923.6900  0.118405 -395.965850 -395.957563 -395.956619 -396.000047  27.613 -1418.602694 -1426.733328 -1435.030879 -1319.065961
21145    gdb_21146                  CN=C1ON=CN=C1       5.24453    1.692980    1.290070   0.3153   66.12 -0.2543 -0.0934  0.1608   887.9636  0.095377 -394.744813 -394.737739 -394.736795 -394.776760  24.695 -1280.242607 -1287.357304 -1294.468863 -1192.664941
21146    gdb_21147                  CN=C1ON=NC=C1       5.28912    1.647970    1.266350   2.0369   67.42 -0.2512 -0.0973  0.1539   900.5022  0.094100 -394.730277 -394.722941 -394.721996 -394.762490  25.645 -1271.121136 -1278.071426 -1285.182358 -1183.710387
21147    gdb_21148                    CN=c1ncnno1       5.31939    1.719050    1.325650   0.7728   62.93 -0.2640 -0.1198  0.1442   859.8144  0.082193 -410.774989 -410.767817 -410.766873 -410.807161  24.691 -1150.574147 -1156.738168 -1163.256731 -1069.515044
21148    gdb_21149                  CN=c1n(nno1)C       3.55989    1.966720    1.287270   2.2606   62.84 -0.2338 -0.0366  0.1972   908.7032  0.105795 -411.989523 -411.981283 -411.980338 -412.023869  27.009 -1284.853543 -1292.124490 -1299.828418 -1191.787683
21149    gdb_21150                  Cc1cn[nH]c1NC       3.18485    1.884720    1.207660   3.7333   71.85 -0.1872  0.0481  0.2353   995.9116  0.143514 -360.059695 -360.051236 -360.050291 -360.093054  30.035 -1613.824509 -1623.624944 -1633.107860 -1500.646985
21150    gdb_21151                     Cc1cnoc1NC       3.23822    1.907290    1.223150   4.0673   69.13 -0.1992  0.0187  0.2179   975.5912  0.130460 -379.918418 -379.910101 -379.909157 -379.951803  28.978 -1537.442858 -1546.443847 -1555.334395 -1431.019214
21151    gdb_21152                Cc1c([nH]nn1)NC       3.36293    1.849250    1.218040   5.7055   68.46 -0.2016  0.0233  0.2249   975.5566  0.131340 -376.098666 -376.090398 -376.089454 -376.131854  29.070 -1489.674991 -1498.706100 -1507.596648 -1382.767537
21152    gdb_21153                   Cc1c(onn1)NC       3.41938    1.858150    1.225180   5.3048   66.43 -0.2116 -0.0084  0.2032   959.4384  0.117445 -395.964852 -395.956367 -395.955423 -395.998456  29.015 -1417.976440 -1425.982827 -1434.280379 -1318.067594
21153    gdb_21154                Cc1c(cn[nH]1)NC       3.27056    1.824540    1.190890   2.7555   71.86 -0.1847  0.0316  0.2163  1004.3044  0.143767 -360.057403 -360.049100 -360.048155 -360.090490  29.762 -1612.386258 -1622.284585 -1631.767501 -1499.038052
21154    gdb_21155                Cc1c(nn[nH]1)NC       3.36994    1.863540    1.220390   4.3577   68.47 -0.1958  0.0093  0.2051   974.1946  0.131702 -376.100031 -376.091853 -376.090909 -376.132990  28.786 -1490.531540 -1499.619126 -1508.509673 -1383.480387
21155    gdb_21156                   Cc1c(cno1)NC       3.33488    1.802030    1.200880   4.0396   68.65 -0.2002  0.0004  0.2006   988.7522  0.130463 -379.910294 -379.902074 -379.901129 -379.943862  28.729 -1532.344975 -1541.406833 -1550.296753 -1426.036165
21156    gdb_21157                   Cc1c(nno1)NC       3.47241    1.840910    1.223630   4.3530   65.32 -0.2116 -0.0274  0.1842   959.9523  0.118145 -395.957225 -395.949108 -395.948164 -395.990463  28.117 -1413.190429 -1421.427739 -1429.725291 -1313.051915
21157    gdb_21158                CNc1c(cn[nH]1)N       3.20400    1.908740    1.229420   2.5689   68.13 -0.1866  0.0466  0.2332   963.9421  0.133141 -376.103608 -376.095503 -376.094559 -376.136168  29.335 -1492.776140 -1501.909534 -1510.800081 -1385.474611
21158    gdb_21159                   CNc1c(cno1)N       3.26872    1.927220    1.237100   3.6122   65.56 -0.1979  0.0191  0.2170   946.4902  0.119970 -395.961716 -395.953772 -395.952828 -395.994185  28.376 -1416.008571 -1424.354441 -1432.651993 -1315.387503
21159    gdb_21160                CNc1c(nn[nH]1)N       3.39698    1.875950    1.239350   4.4348   64.76 -0.1993  0.0205  0.2198   943.1439  0.120894 -392.145470 -392.137486 -392.136542 -392.178048  28.397 -1370.440750 -1378.760892 -1387.058444 -1269.527891
21160    gdb_21161                   CNc1c(nno1)N       3.45708    1.863730    1.230670   4.4380   63.62 -0.2082 -0.0083  0.1999   934.1209  0.106302 -412.012624 -412.004108 -412.003163 -412.046665  28.892 -1299.349628 -1306.447383 -1314.151311 -1206.092378
21161    gdb_21162                  CNc1cn[nH]c1N       3.35043    1.827330    1.200880   3.4073   67.77 -0.1854  0.0350  0.2204   976.0925  0.132947 -376.101693 -376.093588 -376.092643 -376.134576  29.354 -1491.574460 -1500.707854 -1509.597774 -1384.475617
21162    gdb_21163                CNc1c([nH]nn1)N       3.27927    1.916970    1.290080   4.0992   64.05 -0.2142  0.0141  0.2283   925.3129  0.121110 -392.143980 -392.136198 -392.135254 -392.176473  28.110 -1369.505762 -1377.952661 -1386.250212 -1268.539564
21163    gdb_21164                     CNc1cnoc1N       3.34941    1.835140    1.253660   3.7021   64.42 -0.2082  0.0144  0.2226   944.1733  0.119915 -395.960078 -395.952330 -395.951386 -395.992439  28.228 -1414.980712 -1423.449573 -1431.747125 -1314.291873
21164    gdb_21165                 CNC1=C(N)ON=N1       2.50091    1.983380    1.177740   4.8260   65.72 -0.2251 -0.0571  0.1680   977.2387  0.105748 -412.031717 -412.022866 -412.021922 -412.065593  30.403 -1311.330658 -1318.218196 -1325.922752 -1217.969869
21165    gdb_21166                CNc1c(cn[nH]1)O       3.19242    1.916600    1.278180   1.8799   63.97 -0.1950  0.0315  0.2265   930.0763  0.120145 -395.978317 -395.970135 -395.969191 -396.011973  28.621 -1426.425848 -1434.622371 -1442.919922 -1326.549633
21166    gdb_21167                CNc1c(nn[nH]1)O       3.35857    1.886720    1.290280   3.5378   60.44 -0.2087  0.0049  0.2136   910.1918  0.108635 -412.022649 -412.014984 -412.014040 -412.055506  27.141 -1305.640406 -1313.272171 -1320.976726 -1211.640185
21167    gdb_21168                   CNc1c(nno1)O       3.59041    1.872430    1.245420   4.1478   59.45 -0.2002 -0.0165  0.1838   907.9250  0.094366 -431.884378 -431.876423 -431.875478 -431.916999  27.488 -1231.145048 -1237.706282 -1244.817214 -1143.734299
21168    gdb_21169                  CNc1cn[nH]c1O       3.33397    1.858220    1.271970   2.2552   63.11 -0.2106  0.0401  0.2507   932.0075  0.121036 -395.982407 -395.974846 -395.973902 -396.014484  27.693 -1428.992360 -1437.578566 -1445.876117 -1328.125309
21169    gdb_21170                CNc1c([nH]nn1)O       3.33971    1.921910    1.302530   3.2354   59.77 -0.2278  0.0108  0.2386   902.5879  0.108834 -412.021852 -412.014431 -412.013487 -412.053912  26.775 -1305.140281 -1312.925158 -1320.629714 -1210.639936
21170    gdb_21171                Cc1cc([nH]n1)NC       5.13811    1.335990    1.076260   3.2819   72.18 -0.1948  0.0451  0.2399  1102.0866  0.143440 -360.064072 -360.055712 -360.054767 -360.096868  30.200 -1616.571116 -1626.433675 -1635.916591 -1503.040305
21171    gdb_21172                   Cc1cc(on1)NC       7.02210    1.256480    1.083990   3.7190   69.81 -0.2029  0.0248  0.2277  1092.1019  0.130465 -379.923553 -379.915365 -379.914421 -379.956256  29.153 -1540.665117 -1549.747055 -1558.637602 -1433.813512
21172    gdb_21173                CNc1cc(n[nH]1)N       5.24624    1.352480    1.086120   3.1789   68.55 -0.1839  0.0504  0.2343  1064.0622  0.132702 -376.112673 -376.104513 -376.103568 -376.144973  30.037 -1498.464509 -1507.563390 -1516.453310 -1390.999828
21173    gdb_21174                   CNc1cc(no1)N       7.13025    1.275090    1.094150   3.7942   66.13 -0.1985  0.0352  0.2337  1052.0977  0.119952 -395.972837 -395.964966 -395.964022 -396.004973  28.795 -1422.987099 -1431.378777 -1439.676328 -1322.157070
21174    gdb_21175                CNc1cc(n[nH]1)O       5.33778    1.354620    1.089710   3.2323   64.30 -0.1946  0.0442  0.2388  1039.5000  0.120444 -395.993474 -395.985652 -395.984708 -396.025505  28.744 -1435.937002 -1444.359428 -1452.656980 -1335.041085
21175    gdb_21176                   CNc1cc(no1)O       7.22608    1.279210    1.097780   3.0386   61.88 -0.2063  0.0284  0.2347  1026.3214  0.107696 -415.852228 -415.844682 -415.843738 -415.884153  27.404 -1359.574805 -1367.281870 -1374.986426 -1265.349936
21176    gdb_21177                     CNc1ccnn1C       3.46721    1.881250    1.240840   3.4429   71.84 -0.1961  0.0416  0.2377   971.4209  0.143765 -360.056019 -360.047854 -360.046910 -360.088821  29.188 -1611.517786 -1621.502709 -1630.986252 -1497.990740
21177    gdb_21178                   CNc1cnn(c1)C       6.74636    1.241170    1.067220   2.5033   73.23 -0.1840  0.0295  0.2136  1114.0444  0.143577 -360.050309 -360.042015 -360.041070 -360.083722  29.312 -1607.934709 -1617.838684 -1627.321600 -1494.791071
21178    gdb_21179                   CNc1cn(nn1)C       5.47135    1.367310    1.115260   4.0323   69.16 -0.1981  0.0099  0.2080  1059.0744  0.131657 -376.095628 -376.087578 -376.086634 -376.128364  28.364 -1487.768618 -1496.936525 -1505.827072 -1380.577531
21179    gdb_21180                     CNc1cncnn1       5.37105    1.615960    1.252850   4.1736   68.41 -0.2262 -0.0590  0.1673   921.3260  0.108911 -374.910648 -374.903466 -374.902522 -374.942610  25.399 -1372.034623 -1379.970102 -1387.674658 -1277.728806
21180    gdb_21181                     CNc1cnncn1       5.44998    1.596560    1.244520   5.3723   67.96 -0.2257 -0.0478  0.1779   924.3937  0.109287 -374.917455 -374.910325 -374.909381 -374.949246  25.247 -1376.306077 -1384.274186 -1391.978742 -1281.892955
21181    gdb_21182                     CNc1cnnn1C       3.49674    1.886390    1.246720   5.6396   67.99 -0.2112  0.0190  0.2302   953.0854  0.131703 -376.093014 -376.085001 -376.084057 -376.125590  28.305 -1486.128310 -1495.319434 -1504.209982 -1378.836821
21182    gdb_21183                     CNc1cnnnn1       5.57282    1.601980    1.254150   7.0611   64.52 -0.2425 -0.0715  0.1710   904.7101  0.095633 -390.911105 -390.903885 -390.902941 -390.943106  25.074 -1223.717224 -1230.739677 -1237.851236 -1135.813253
21183    gdb_21184                Cc1c(c[nH]n1)NC       3.30151    1.824810    1.195860   2.3182   71.54 -0.1857  0.0374  0.2231  1000.9435  0.143524 -360.059661 -360.051398 -360.050454 -360.092280  30.084 -1613.803173 -1623.726601 -1633.210144 -1500.161293
21184    gdb_21185                  CNc1c[nH]nc1N       3.40780    1.840340    1.210020   1.6652   67.95 -0.1782  0.0430  0.2212   969.1695  0.132843 -376.108170 -376.100051 -376.099106 -376.140570  29.718 -1495.638836 -1504.763444 -1513.653364 -1388.236906
21185    gdb_21186                  CNc1c[nH]nc1O       3.47076    1.831600    1.213990   1.7999   63.99 -0.1801  0.0382  0.2182   951.3810  0.120137 -395.987117 -395.979096 -395.978152 -396.019507  28.969 -1431.947928 -1440.245479 -1448.543031 -1331.277286
21186    gdb_21187                   Cc1c(con1)NC       3.31296    1.823700    1.196340   4.0076   67.51 -0.2069  0.0056  0.2126   987.2506  0.130684 -379.911770 -379.903814 -379.902870 -379.944147  28.779 -1533.271178 -1542.498698 -1551.389246 -1426.215005
21187    gdb_21188                     CNc1conc1N       3.42317    1.841960    1.211510   3.8007   64.00 -0.2056  0.0145  0.2201   954.5175  0.120321 -395.961373 -395.953756 -395.952812 -395.993316  28.121 -1415.793336 -1424.344401 -1432.641953 -1314.842198
21188    gdb_21189                     CNc1conc1O       3.48927    1.831750    1.214670   2.9472   60.22 -0.2054  0.0090  0.2144   937.5767  0.107745 -415.839170 -415.831735 -415.830791 -415.870987  27.200 -1351.380792 -1359.157511 -1366.862067 -1257.088152
21189    gdb_21190                Cc1nc([nH]n1)NC       6.74577    1.294360    1.107090   3.6789   68.00 -0.2096  0.0434  0.2529  1072.1866  0.132108 -376.135959 -376.127771 -376.126827 -376.168604  29.000 -1513.076684 -1522.157994 -1531.048541 -1405.828493
21190    gdb_21191                   Cc1nc(on1)NC       7.05405    1.311620    1.123580   2.9722   64.88 -0.2281  0.0167  0.2447  1047.6664  0.119200 -395.997447 -395.989418 -395.988474 -396.030097  27.909 -1438.430096 -1446.722627 -1455.020179 -1337.922607
21191    gdb_21192                CNc1[nH]nc(n1)N       6.85636    1.315650    1.118890   3.4302   64.30 -0.1908  0.0517  0.2425  1031.8526  0.121500 -392.187070 -392.179120 -392.178176 -392.219180  28.815 -1396.545125 -1404.886602 -1413.184153 -1295.338591
21192    gdb_21193                   CNc1nc(no1)N       7.14499    1.335630    1.136470   2.9499   61.22 -0.2138  0.0293  0.2431  1006.9710  0.108747 -412.049408 -412.041701 -412.040757 -412.081500  27.571 -1322.431919 -1330.037328 -1337.741884 -1227.951654
21193    gdb_21194                CNc1[nH]nc(n1)O       6.91471    1.320290    1.121520   4.7579   59.84 -0.2052  0.0439  0.2492  1007.2469  0.109238 -412.064901 -412.057281 -412.056337 -412.096765  27.446 -1332.153916 -1339.813919 -1347.518474 -1237.530579
21194    gdb_21195                   CNc1nc(no1)O       7.20267    1.339950    1.139440   4.6960   56.89 -0.2279  0.0198  0.2477   982.8719  0.096394 -431.925215 -431.917781 -431.916837 -431.957180  26.195 -1256.770633 -1263.658799 -1270.770358 -1168.948238
21195    gdb_21196                     CNc1nccnn1       5.30842    1.684580    1.289040   2.5174   68.49 -0.2228 -0.0567  0.1661   903.5888  0.108954 -374.918944 -374.911644 -374.910699 -374.951628  25.405 -1377.240438 -1385.101871 -1392.805799 -1283.387682
21196    gdb_21197                     CNc1ncnn1C       3.54714    1.927210    1.270740   3.8436   67.26 -0.2120  0.0329  0.2449   941.6989  0.132488 -376.125575 -376.117465 -376.116521 -376.158526  28.057 -1506.560630 -1515.690886 -1524.581434 -1399.504457
21197    gdb_21198                     CNc1ncnnn1       5.52419    1.682610    1.300230   4.7118   63.79 -0.2392 -0.0722  0.1671   881.1409  0.096865 -390.949450 -390.942290 -390.941346 -390.981734  24.536 -1247.779056 -1254.839160 -1261.950719 -1160.052670
21198    gdb_21199                   CNc1ccn(n1)C       6.26835    1.293640    1.097000   1.4256   73.42 -0.1855  0.0350  0.2205  1093.0880  0.143596 -360.059110 -360.050805 -360.049861 -360.092481  29.323 -1613.457416 -1623.354488 -1632.838031 -1500.287423
21199    gdb_21200                   CNc1ncn(n1)C       6.76680    1.317330    1.125430   1.9283   68.95 -0.1972  0.0223  0.2195  1058.0209  0.132545 -376.126867 -376.118825 -376.117881 -376.159596  28.028 -1507.371372 -1516.544298 -1525.434846 -1400.175892
21200    gdb_21201                   CNc1cnn(n1)C       6.65466    1.302030    1.111610   1.2335   69.54 -0.2005  0.0101  0.2106  1066.9302  0.132161 -376.102542 -376.094421 -376.093476 -376.135822  28.102 -1492.107215 -1501.230569 -1510.120489 -1385.257493
21201    gdb_21202                   CNc1nnn(n1)C       7.14114    1.328180    1.140780   2.3499   65.44 -0.2170 -0.0105  0.2064  1032.8168  0.120298 -392.147985 -392.140063 -392.139119 -392.180619  27.193 -1372.018936 -1380.377983 -1388.675534 -1271.141216
21202    gdb_21203            CNc1[nH]c(=O)[nH]n1       7.00043    1.314620    1.116150   4.1884   60.02 -0.2021  0.0461  0.2482  1007.9591  0.109035 -412.078984 -412.071240 -412.070296 -412.111129  27.542 -1340.991126 -1348.573317 -1356.277872 -1246.544118
21203    gdb_21204               CNc1n[nH]c(=O)o1       6.98609    1.352700    1.143370   3.9847   56.60 -0.2154  0.0371  0.2525   978.6910  0.096407 -431.956172 -431.948595 -431.947651 -431.988321  26.323 -1276.196429 -1282.994861 -1290.106421 -1188.489496
21204    gdb_21205                Cc1cc(n[nH]1)NC       5.15095    1.334190    1.083320   1.8673   72.41 -0.1858  0.0358  0.2217  1100.6186  0.143409 -360.066793 -360.058273 -360.057328 -360.100604  30.111 -1618.278568 -1628.040725 -1637.523641 -1505.384678
21205    gdb_21206                Cc1[nH]nc(n1)NC       6.81592    1.292830    1.105500   1.8567   68.16 -0.1977  0.0288  0.2265  1073.6703  0.132102 -376.137588 -376.129298 -376.128353 -376.171006  28.902 -1514.098896 -1523.116200 -1532.006120 -1407.335770
21206    gdb_21207                CNc1cc([nH]n1)N       5.25726    1.348080    1.092880   2.8888   68.69 -0.1801  0.0486  0.2286  1063.1970  0.132561 -376.112088 -376.103797 -376.102853 -376.144770  30.043 -1498.097416 -1507.114093 -1516.004641 -1390.872443
21207    gdb_21208                CNc1nc([nH]n1)N       6.90119    1.314180    1.117290   2.2354   64.32 -0.1895  0.0454  0.2349  1033.4598  0.121436 -392.187521 -392.179553 -392.178609 -392.219606  28.820 -1396.828131 -1405.158313 -1413.455865 -1295.605910
21208    gdb_21209                CNc1cc([nH]n1)O       5.34559    1.348930    1.094870   2.3552   64.06 -0.1861  0.0538  0.2399  1038.9116  0.120085 -395.990515 -395.982501 -395.981557 -396.022909  28.999 -1434.080203 -1442.382147 -1450.679699 -1333.412072
21209    gdb_21210                CNc1nc([nH]n1)O       7.00532    1.318140    1.120540   1.1900   59.74 -0.1979  0.0481  0.2460  1008.3036  0.109253 -412.067563 -412.059972 -412.059028 -412.099359  27.405 -1333.824345 -1341.502545 -1349.207101 -1239.158338
21210    gdb_21211                  Cc1c[nH]nc1NC       3.20652    1.897820    1.212890   1.5907   71.60 -0.1873  0.0415  0.2288   992.6093  0.143542 -360.064582 -360.056204 -360.055260 -360.097327  30.188 -1616.891145 -1626.742409 -1636.225952 -1503.328331
21211    gdb_21212                CNc1c(c[nH]n1)N       3.27657    1.920350    1.227490   2.1758   68.14 -0.1780  0.0437  0.2218   960.9366  0.132705 -376.107465 -376.099174 -376.098230 -376.140099  29.899 -1495.196442 -1504.213119 -1513.103667 -1387.941349
21212    gdb_21213                Cc1c(n[nH]n1)NC       3.39694    1.864400    1.224950   1.4926   67.65 -0.2012  0.0150  0.2162   970.9644  0.131988 -376.109195 -376.100978 -376.100034 -376.141927  29.007 -1496.282033 -1505.345145 -1514.235693 -1389.088435
21213    gdb_21214                CNc1c(n[nH]n1)N       3.49739    1.882870    1.239550   1.1769   64.24 -0.1906  0.0193  0.2099   939.1288  0.121232 -392.156299 -392.148186 -392.147242 -392.188833  28.675 -1377.236045 -1385.475239 -1393.772790 -1276.295575
21214    gdb_21215                CNc1c(n[nH]n1)O       3.56847    1.873320    1.242130   0.7791   60.44 -0.1941  0.0136  0.2077   921.4256  0.108506 -412.033997 -412.026017 -412.025072 -412.066496  27.912 -1312.761378 -1320.195477 -1327.899405 -1218.536509
21215    gdb_21216                 CNC1=NOC(=N)N1       7.02608    1.327200    1.126020   4.7246   61.94 -0.2131  0.0340  0.2471  1009.7952  0.108208 -412.029642 -412.022067 -412.021123 -412.061515  27.432 -1310.028576 -1317.716817 -1325.421372 -1215.410887
21216    gdb_21217                 CNC1=NOC(=N)O1       7.02880    1.365190    1.152820   3.9567   58.18 -0.2305  0.0279  0.2584   980.4227  0.095657 -431.904606 -431.897242 -431.896297 -431.936487  26.024 -1243.838300 -1250.770392 -1257.881324 -1155.963194
21217    gdb_21218               CNc1[nH]c(=O)on1       7.14108    1.325620    1.127470   6.4921   56.54 -0.2342  0.0256  0.2598   988.2084  0.096377 -431.936432 -431.929104 -431.928160 -431.968146  26.126 -1263.809401 -1270.764083 -1277.875643 -1175.829502
21218    gdb_21219                  CNc1noc(=O)o1       7.14836    1.362720    1.153980   5.6403   53.04 -0.2485  0.0196  0.2681   959.8427  0.083748 -451.812125 -451.804959 -451.804015 -451.843888  24.850 -1198.076578 -1204.244364 -1210.762928 -1116.864991
21219    gdb_21220                   Cc1cc(no1)NC       5.36536    1.331560    1.090530   3.1775   68.85 -0.2130  0.0092  0.2222  1082.4706  0.130587 -379.922300 -379.914128 -379.913184 -379.955345  28.827 -1539.878848 -1548.970826 -1557.861374 -1433.241851
21220    gdb_21221                   Cc1nc(no1)NC       7.05291    1.296410    1.112490   1.7744   64.44 -0.2234 -0.0009  0.2225  1055.5687  0.119079 -395.995010 -395.986925 -395.985981 -396.028029  27.874 -1436.900856 -1445.158247 -1453.455799 -1336.624918
21221    gdb_21222                   CNc1cc(on1)N       5.49863    1.349520    1.102130   3.2931   65.44 -0.2014  0.0307  0.2321  1043.0930  0.119888 -395.972302 -395.964448 -395.963504 -396.004543  28.712 -1422.651382 -1431.053727 -1439.351279 -1321.887242
21222    gdb_21223                   CNc1nc(on1)N       7.16644    1.322090    1.127320   2.1900   60.86 -0.2135  0.0276  0.2411  1013.0074  0.108670 -412.049670 -412.042029 -412.041084 -412.081512  27.646 -1322.596327 -1330.243151 -1337.947079 -1227.959184
21223    gdb_21224                     Cc1conc1NC       3.22012    1.893360    1.212400   3.5463   67.61 -0.2170  0.0129  0.2299   979.5832  0.130813 -379.918201 -379.910149 -379.909205 -379.950672  28.851 -1537.306689 -1546.473968 -1555.364515 -1430.309502
21224    gdb_21225                   CNc1c(con1)N       3.29330    1.919360    1.228410   3.7921   64.29 -0.2092  0.0160  0.2252   946.8296  0.120196 -395.961164 -395.953373 -395.952429 -395.993268  28.336 -1415.662187 -1424.104065 -1432.401617 -1314.812078
21225    gdb_21226                   Cc1c(non1)NC       3.39569    1.859510    1.221840   4.8762   63.99 -0.2319 -0.0206  0.2113   960.0246  0.118626 -395.946049 -395.938113 -395.937169 -395.978465  28.044 -1406.177388 -1414.528278 -1422.825829 -1305.523062
21226    gdb_21227                   CNc1c(non1)N       3.49929    1.883030    1.238560   4.9055   60.68 -0.2262 -0.0134  0.2128   926.6816  0.108293 -411.994260 -411.986717 -411.985773 -412.026105  27.359 -1287.826053 -1295.534374 -1303.238929 -1193.190793
21227    gdb_21228                     CNCc1ncno1       7.49578    1.125620    1.001530   2.1816   63.10 -0.2352 -0.0246  0.2106  1136.1957  0.119992 -395.968091 -395.960574 -395.959630 -396.000988  25.933 -1420.008941 -1428.622757 -1436.920309 -1319.656447
21228    gdb_21229                  CNCc1nc[nH]n1       5.11349    1.351520    1.209840   3.4361   65.19 -0.2167  0.0080  0.2247  1011.5663  0.133442 -376.114084 -376.106498 -376.105554 -376.146899  26.935 -1499.349924 -1508.808995 -1517.699542 -1392.208410
21229    gdb_21230                     CNCc1ncon1       7.44668    1.121770    0.989600   1.2516   62.97 -0.2274 -0.0240  0.2034  1143.3960  0.119903 -395.965985 -395.958489 -395.957544 -395.998654  26.026 -1418.687407 -1427.314401 -1435.611325 -1318.191841
21230    gdb_21231                     CNCc1nnon1       7.62975    1.112650    0.985290   3.1081   60.06 -0.2418 -0.0698  0.1720  1130.7857  0.106866 -411.969305 -411.961824 -411.960880 -412.002031  25.654 -1272.166566 -1279.913792 -1287.618348 -1178.084142
21231    gdb_21232                  Cc1cn[nH]c1OC       3.18016    1.981830    1.303140   2.7976   66.92 -0.2193  0.0329  0.2523   933.3351  0.131088 -379.931980 -379.923770 -379.922825 -379.965427  28.594 -1545.953135 -1555.021268 -1563.911188 -1439.568397
21232    gdb_21233                     Cc1cnoc1OC       3.27227    1.987190    1.255860   2.4468   64.69 -0.2196  0.0105  0.2301   940.1787  0.118213 -399.791371 -399.783364 -399.782420 -399.824561  27.515 -1469.990661 -1478.297625 -1486.595176 -1370.182217
21233    gdb_21234                Cc1c([nH]nn1)OC       3.38933    2.000830    1.287220   4.7645   63.31 -0.2240  0.0132  0.2372   911.3100  0.119214 -395.969419 -395.961511 -395.960566 -396.002342  27.577 -1420.842273 -1429.210733 -1437.507657 -1320.506094
21234    gdb_21235                   Cc1c(onn1)OC       3.45145    1.940360    1.261790   3.8842   61.89 -0.2325 -0.0210  0.2116   922.2330  0.105215 -415.835384 -415.827275 -415.826331 -415.868529  27.497 -1349.005043 -1356.358821 -1364.063376 -1255.545735
21235    gdb_21236                Cc1c(cn[nH]1)OC       3.28627    1.899440    1.222260   1.5510   68.07 -0.2013  0.0257  0.2270   969.0459  0.131281 -379.932583 -379.924435 -379.923491 -379.965917  28.561 -1546.331523 -1555.438561 -1564.329109 -1439.875876
21236    gdb_21237                Cc1c(nn[nH]1)OC       3.38801    1.941330    1.253570   3.2501   64.62 -0.2150  0.0021  0.2171   938.9944  0.119369 -395.976527 -395.968597 -395.967652 -396.009367  27.467 -1425.302607 -1433.657262 -1441.954186 -1324.914345
21237    gdb_21238                   Cc1c(cno1)OC       3.38202    1.876060    1.225340   3.1902   64.82 -0.2195 -0.0068  0.2127   954.8287  0.118113 -399.784153 -399.776260 -399.775315 -399.817085  27.475 -1465.461301 -1473.839801 -1482.136725 -1365.490959
21238    gdb_21239                   Cc1c(nno1)OC       3.48730    1.917290    1.256650   3.1968   61.61 -0.2312 -0.0344  0.1968   924.9728  0.105795 -415.832166 -415.824333 -415.823389 -415.865038  26.815 -1346.985719 -1354.512689 -1362.217245 -1253.355101
21239    gdb_21240                COc1c(cn[nH]1)N       3.36321    1.991370    1.303810   2.1885   63.47 -0.2049  0.0370  0.2419   904.9442  0.120475 -395.975111 -395.967119 -395.966175 -396.008025  28.260 -1424.414055 -1432.729804 -1441.027355 -1324.072228
21240    gdb_21241                   COc1c(cno1)N       3.35333    1.992070    1.264800   3.1424   61.19 -0.2020  0.0100  0.2120   911.7591  0.107295 -415.831351 -415.823494 -415.822549 -415.864169  27.277 -1346.474299 -1353.986209 -1361.690137 -1252.809796
21241    gdb_21242                COc1c(nn[nH]1)N       3.44468    2.013910    1.324700   3.6547   60.09 -0.2137  0.0108  0.2245   879.2849  0.108514 -412.016264 -412.008543 -412.007599 -412.048780  27.135 -1301.633761 -1309.230385 -1316.934941 -1207.419560
21242    gdb_21243                   COc1c(nno1)N       3.53457    1.937830    1.270260   2.7384   58.38 -0.2333 -0.0216  0.2116   896.9788  0.093998 -431.877690 -431.869661 -431.868717 -431.910353  27.448 -1226.948267 -1233.463066 -1240.574625 -1139.563874
21243    gdb_21244                  COc1cn[nH]c1N       3.37849    1.903190    1.232730   2.2275   64.09 -0.1943  0.0322  0.2264   940.3969  0.120450 -395.976571 -395.968602 -395.967658 -396.009279  28.250 -1425.330218 -1433.660400 -1441.957951 -1324.859124
21244    gdb_21245                COc1c([nH]nn1)N       3.48178    1.945280    1.263800   3.4866   60.72 -0.2067  0.0076  0.2143   910.4941  0.108472 -412.019508 -412.011711 -412.010767 -412.052063  27.180 -1303.669400 -1311.218334 -1318.922889 -1209.479672
21245    gdb_21246                     COc1cnoc1N       3.36486    1.911960    1.296450   3.3957   60.85 -0.2091  0.0089  0.2180   905.9868  0.107063 -415.831788 -415.824067 -415.823123 -415.864386  27.386 -1346.748521 -1354.345772 -1362.050328 -1252.945965
21246    gdb_21247                   COc1c(onn1)N       3.59072    1.932090    1.267660   4.0974   58.78 -0.2047 -0.0189  0.1859   894.6749  0.094639 -431.879635 -431.871933 -431.870989 -431.912364  27.065 -1228.168772 -1234.888766 -1242.000326 -1140.825795
21247    gdb_21248                COc1c(cn[nH]1)O       3.23459    1.990320    1.320390   3.6121   59.75 -0.2088  0.0257  0.2345   891.5611  0.107611 -415.850186 -415.842396 -415.841452 -415.882887  27.479 -1358.293431 -1365.847385 -1373.551940 -1264.555509
21248    gdb_21249                   COc1c(nno1)O       3.66630    1.936970    1.277680   2.6157   54.84 -0.2190 -0.0278  0.1912   873.9697  0.082132 -451.752171 -451.744667 -451.743722 -451.784379  25.894 -1160.454904 -1166.410592 -1172.928528 -1079.522558
21249    gdb_21250                  COc1cn[nH]c1O       3.45245    1.902990    1.236440   2.1703   59.84 -0.1941  0.0371  0.2312   919.8855  0.107894 -415.853760 -415.846061 -415.845116 -415.886296  27.426 -1360.536148 -1368.147205 -1375.851133 -1266.694687
21250    gdb_21251                COc1c([nH]nn1)O       3.55252    1.944720    1.266790   3.0748   56.66 -0.2072  0.0093  0.2166   890.2907  0.095895 -431.895237 -431.887727 -431.886783 -431.927479  26.348 -1237.959168 -1244.799643 -1251.911203 -1150.310593
21251    gdb_21252                Cc1cc([nH]n1)OC       6.94345    1.267130    1.086260   2.7954   68.34 -0.2095  0.0462  0.2557  1082.3854  0.130878 -379.935535 -379.927393 -379.926449 -379.968307  28.944 -1548.183930 -1557.294733 -1566.185280 -1441.375623
21252    gdb_21253                   Cc1cc(on1)OC       7.16321    1.293390    1.110850   1.9444   65.17 -0.2252  0.0155  0.2407  1052.4341  0.118105 -399.796229 -399.788361 -399.787417 -399.828744  27.654 -1473.039099 -1481.433287 -1489.730839 -1372.807087
21253    gdb_21254                COc1cc(n[nH]1)N       5.42387    1.381820    1.110850   2.6866   64.11 -0.1932  0.0534  0.2466  1027.4446  0.120353 -395.988312 -395.980420 -395.979475 -396.020436  28.701 -1432.697801 -1441.076301 -1449.373225 -1331.860242
21254    gdb_21255                   COc1cc(no1)N       7.26550    1.313990    1.122180   1.9634   61.57 -0.2183  0.0270  0.2453  1012.3321  0.107572 -415.845957 -415.838399 -415.837455 -415.877922  27.315 -1355.639696 -1363.339231 -1371.043787 -1261.439927
21255    gdb_21256                COc1cc(n[nH]1)O       5.51625    1.384770    1.114760   2.3729   59.87 -0.2079  0.0473  0.2552  1002.8103  0.108029 -415.869018 -415.861433 -415.860489 -415.900927  27.443 -1370.110681 -1377.793273 -1385.497829 -1275.875772
21256    gdb_21257                   COc1cc(no1)O       7.36943    1.317740    1.125840   1.5576   57.39 -0.2290  0.0190  0.2480   987.1196  0.095330 -435.724761 -435.717545 -435.716600 -435.756504  25.868 -1291.859053 -1298.884644 -1305.995576 -1204.257542
21257    gdb_21258                   Cn1c(ccn1)OC       3.49061    1.960740    1.275890   2.9766   67.72 -0.2115  0.0399  0.2515   936.3624  0.131349 -379.931530 -379.923482 -379.922538 -379.964836  27.961 -1545.670756 -1554.840545 -1563.731093 -1439.197539
21258    gdb_21259                   Cn1cc(cn1)OC       6.89012    1.274460    1.090510   1.0359   68.94 -0.2046  0.0242  0.2288  1076.1351  0.131166 -379.924746 -379.916716 -379.915772 -379.958038  28.000 -1541.413735 -1550.594819 -1559.485367 -1434.931733
21259    gdb_21260                   Cn1cc(nn1)OC       7.33019    1.308040    1.125760   2.9269   65.18 -0.2196  0.0022  0.2218  1037.7801  0.119348 -395.969985 -395.962199 -395.961255 -396.002485  27.020 -1421.197443 -1429.642460 -1437.940011 -1320.595828
21260    gdb_21261                     COc1cncnn1       5.44691    1.698140    1.305170   2.1923   62.76 -0.2389 -0.0695  0.1694   875.9799  0.096941 -394.785083 -394.778456 -394.777512 -394.816076  23.688 -1305.512394 -1312.907588 -1320.019147 -1217.336085
21261    gdb_21262                     COc1cnncn1       5.61418    1.658780    1.290870   3.9531   62.53 -0.2400 -0.0585  0.1815   881.6608  0.097121 -394.790538 -394.783906 -394.782962 -394.821568  23.602 -1308.935456 -1316.327512 -1323.439071 -1220.782364
21262    gdb_21263                   Cn1c(cnn1)OC       3.51712    1.968530    1.282670   4.8582   63.83 -0.2296  0.0153  0.2449   917.6442  0.119370 -395.967062 -395.959230 -395.958285 -395.999743  27.005 -1419.363235 -1427.779385 -1436.076309 -1318.875198
21263    gdb_21264                     COc1cnnnn1       5.62771    1.684690    1.307250   4.9722   59.06 -0.2591 -0.0843  0.1747   859.6829  0.083473 -410.782488 -410.775771 -410.774827 -410.813662  23.500 -1155.279837 -1161.729375 -1168.247938 -1073.594480
21264    gdb_21265                Cc1c(c[nH]n1)OC       3.32365    1.897640    1.226550   2.9457   67.59 -0.2057  0.0318  0.2375   966.3890  0.131110 -379.933580 -379.925522 -379.924578 -379.966162  28.839 -1546.957150 -1556.120664 -1565.011211 -1440.029616
21265    gdb_21266                  COc1c[nH]nc1N       3.44220    1.907050    1.238690   2.7156   64.07 -0.1859  0.0390  0.2249   935.8905  0.120110 -395.980703 -395.972683 -395.971739 -396.013046  28.899 -1427.923085 -1436.221264 -1444.518815 -1327.222951
21266    gdb_21267                  COc1c[nH]nc1O       3.51664    1.892280    1.240000   2.9229   60.06 -0.1990  0.0320  0.2310   919.6949  0.107754 -415.857931 -415.850248 -415.849304 -415.889967  27.631 -1363.153488 -1370.774585 -1378.479141 -1268.998273
21267    gdb_21268                   Cc1c(con1)OC       3.32955    1.898670    1.227810   3.5602   63.63 -0.2294 -0.0003  0.2291   952.3518  0.118266 -399.784835 -399.777106 -399.776162 -399.817095  27.512 -1465.889262 -1474.370674 -1482.668225 -1365.497235
21268    gdb_21269                     COc1conc1N       3.45138    1.913050    1.242090   3.8111   60.17 -0.2192  0.0109  0.2301   920.4634  0.107607 -415.833484 -415.826002 -415.825058 -415.865298  27.301 -1347.812776 -1355.560002 -1363.264558 -1253.518253
21269    gdb_21270                     COc1conc1O       3.52683    1.896330    1.243020   2.4967   56.32 -0.2306  0.0019  0.2326   905.0291  0.095334 -435.709031 -435.701904 -435.700960 -435.740576  25.835 -1281.988337 -1289.069776 -1296.181335 -1194.262579
21270    gdb_21271                   Cc1nc(on1)OC       7.19126    1.356280    1.157660   1.6151   60.33 -0.2574  0.0032  0.2606  1005.5553  0.106868 -415.865407 -415.857792 -415.856848 -415.897598  26.333 -1367.844746 -1375.508513 -1383.213069 -1273.786794
21271    gdb_21272                COc1[nH]nc(n1)N       5.14363    1.510860    1.177930   1.9078   59.64 -0.2020  0.0452  0.2472   966.6280  0.109261 -412.062993 -412.055362 -412.054418 -412.094935  27.338 -1330.956629 -1338.609729 -1346.314284 -1236.382238
21272    gdb_21273                   COc1nc(no1)N       7.27807    1.383680    1.172390   1.2691   56.76 -0.2318  0.0165  0.2483   964.4223  0.096397 -431.917927 -431.910627 -431.909682 -431.949566  26.030 -1252.197347 -1259.169600 -1266.280532 -1164.170385
21273    gdb_21274                   COc1nc(no1)O       7.34064    1.387000    1.175300   2.9353   52.53 -0.2524  0.0052  0.2576   941.1285  0.084091 -451.793239 -451.786242 -451.785298 -451.824707  24.572 -1186.225443 -1192.499278 -1199.017842 -1104.828741
21274    gdb_21275                     COc1nccnn1       5.37325    1.753120    1.332920   0.7435   62.93 -0.2373 -0.0709  0.1664   864.4179  0.097013 -394.788137 -394.781563 -394.780619 -394.819065  23.565 -1307.428807 -1314.857258 -1321.968818 -1219.211709
21275    gdb_21276                   Cn1c(ncn1)OC       3.57732    2.010100    1.308210   2.6729   63.23 -0.2320  0.0276  0.2596   906.3608  0.120259 -396.002169 -395.994299 -395.993355 -396.035147  26.658 -1441.393193 -1449.785498 -1458.083050 -1341.091527
21276    gdb_21277                     COc1ncnnn1       5.59799    1.749540    1.344260   2.5155   58.47 -0.2544 -0.0887  0.1657   842.6700  0.084594 -410.815978 -410.809390 -410.808446 -410.847031  22.942 -1176.295113 -1182.825600 -1189.344163 -1094.533828
21277    gdb_21278                   Cn1ccc(n1)OC       4.67485    1.532550    1.171200   1.9955   68.54 -0.2084  0.0311  0.2394  1010.7672  0.131276 -379.935454 -379.927467 -379.926523 -379.968443  28.002 -1548.133101 -1557.341169 -1566.231716 -1441.460964
21278    gdb_21279                   Cn1cnc(n1)OC       6.98535    1.359180    1.154350   2.6809   64.36 -0.2246  0.0135  0.2381  1017.8932  0.120156 -395.999866 -395.992138 -395.991193 -396.032311  26.641 -1439.948040 -1448.429451 -1456.726375 -1339.311911
21279    gdb_21280                   Cn1ncc(n1)OC       4.99429    1.518330    1.181730   1.5328   64.78 -0.2239  0.0048  0.2287   990.0415  0.119795 -395.977389 -395.969562 -395.968618 -396.010461  26.756 -1425.843520 -1434.262808 -1442.560360 -1325.600840
21280    gdb_21281                   Cn1nc(nn1)OC       7.32578    1.371600    1.172430   1.1102   60.95 -0.2492 -0.0202  0.2290   992.2835  0.108000 -412.019782 -412.012218 -412.011274 -412.052076  25.697 -1303.841338 -1311.536481 -1319.241036 -1209.487829
21281    gdb_21282                 COC1=NNC(=N)N1       6.93086    1.358470    1.145840   2.5649   61.22 -0.1944  0.0490  0.2434   991.4388  0.108664 -412.043696 -412.036142 -412.035197 -412.075530  27.346 -1318.847588 -1326.549006 -1334.252934 -1224.205426
21282    gdb_21283            COc1[nH]c(=O)[nH]n1       7.12353    1.352520    1.144930   3.6185   55.85 -0.2143  0.0472  0.2615   970.3850  0.096631 -431.954810 -431.947297 -431.946353 -431.986876  26.217 -1275.341761 -1282.180355 -1289.291914 -1187.582745
21283    gdb_21284                Cc1cc(n[nH]1)OC       7.00330    1.268000    1.088250   2.1623   68.28 -0.2105  0.0321  0.2426  1081.9091  0.130989 -379.943588 -379.935331 -379.934387 -379.977172  28.877 -1553.237260 -1562.275899 -1571.166447 -1446.938490
21284    gdb_21285                Cc1[nH]nc(n1)OC       6.99861    1.333550    1.136030   3.1055   63.80 -0.2270  0.0206  0.2477  1032.6683  0.119843 -396.010361 -396.002437 -396.001493 -396.043517  27.362 -1446.533747 -1454.892167 -1463.189718 -1346.343777
21285    gdb_21286                COc1cc([nH]n1)N       7.12059    1.284180    1.097680   2.7069   64.62 -0.2005  0.0451  0.2456  1042.9073  0.120232 -395.989218 -395.981246 -395.980302 -396.021368  28.768 -1433.266324 -1441.594623 -1449.892175 -1332.445080
21286    gdb_21287                COc1nc([nH]n1)N       7.09253    1.356340    1.148510   3.3948   60.08 -0.2118  0.0381  0.2499   992.7316  0.109153 -412.060653 -412.053046 -412.052102 -412.092397  27.331 -1329.488258 -1337.156418 -1344.860974 -1234.789620
21287    gdb_21288                  Cc1c[nH]nc1OC       3.23234    1.976460    1.245540   1.5876   67.51 -0.2089  0.0354  0.2443   957.6263  0.131228 -379.940922 -379.932776 -379.931832 -379.973636  28.842 -1551.564321 -1560.672614 -1569.563161 -1444.719618
21288    gdb_21289                COc1c(c[nH]n1)N       3.31680    1.994980    1.258280   1.6068   64.08 -0.1855  0.0367  0.2223   926.2784  0.120121 -395.982884 -395.974702 -395.973758 -396.015532  28.893 -1429.291682 -1437.488205 -1445.785756 -1328.782938
21289    gdb_21290                COc1c(c[nH]n1)O       3.37228    1.990470    1.261630   0.8943   59.92 -0.1986  0.0331  0.2317   906.5709  0.107741 -415.860179 -415.852341 -415.851397 -415.892407  27.831 -1364.564129 -1372.087962 -1379.792517 -1270.529395
21290    gdb_21291                Cc1c(n[nH]n1)OC       3.42536    1.940800    1.258340   1.0050   63.61 -0.2240  0.0081  0.2321   935.9244  0.119654 -395.984047 -395.976083 -395.975138 -396.016715  27.643 -1430.021475 -1438.354794 -1446.651718 -1329.525281
21291    gdb_21292                COc1c(n[nH]n1)N       3.54167    1.953600    1.271110   1.2464   60.33 -0.1988  0.0143  0.2131   905.1127  0.108552 -412.030258 -412.022272 -412.021328 -412.062763  27.760 -1310.415122 -1317.845456 -1325.550012 -1216.194018
21292    gdb_21293                COc1c(n[nH]n1)O       3.62657    1.936600    1.272590   1.1354   56.36 -0.2134  0.0071  0.2205   888.6422  0.096130 -431.906054 -431.898377 -431.897433 -431.938320  26.522 -1244.746933 -1251.482614 -1258.594174 -1157.113418
21293    gdb_21294                 COC1=NOC(=N)O1       7.17569    1.411440    1.188350   3.3711   54.08 -0.2478  0.0188  0.2666   939.8479  0.083469 -451.774488 -451.767536 -451.766592 -451.805982  24.399 -1174.459022 -1180.761095 -1187.279658 -1093.078635
21294    gdb_21295               COc1[nH]c(=O)on1       7.26346    1.364870    1.157400   5.3829   52.55 -0.2497  0.0211  0.2708   950.4039  0.084070 -451.810975 -451.803944 -451.802999 -451.842504  24.689 -1197.354943 -1203.607443 -1210.125379 -1115.996519
21295    gdb_21296                  COc1noc(=O)o1       7.29538    1.408930    1.189810   4.7537   49.04 -0.2742  0.0089  0.2830   919.5078  0.071607 -471.681810 -471.675075 -471.674131 -471.713159  23.184 -1128.573681 -1134.123371 -1140.048939 -1053.839870
21296    gdb_21297                   Cc1cc(no1)OC       7.19453    1.278690    1.100690   1.7701   64.83 -0.2432  0.0047  0.2479  1059.8731  0.118305 -399.798014 -399.790212 -399.789267 -399.830420  27.480 -1474.159203 -1482.594807 -1490.891731 -1373.858792
21297    gdb_21298                   Cc1nc(no1)OC       7.21777    1.339650    1.146180   0.5977   60.18 -0.2574 -0.0112  0.2462  1013.2673  0.106862 -415.865819 -415.858143 -415.857199 -415.898496  26.243 -1368.103279 -1375.728769 -1383.433324 -1274.350297
21298    gdb_21299                   COc1cc(on1)N       7.32459    1.299580    1.112580   2.5287   61.48 -0.2153  0.0272  0.2425  1018.8305  0.107562 -415.848190 -415.840676 -415.839732 -415.879870  27.410 -1357.040923 -1364.768069 -1372.472625 -1262.662315
21299    gdb_21300                   COc1nc(on1)N       7.33551    1.367530    1.161850   1.8972   56.71 -0.2358  0.0183  0.2541   970.9285  0.096406 -431.921005 -431.913749 -431.912805 -431.952454  26.103 -1254.128820 -1261.128683 -1268.240242 -1165.982631
21300    gdb_21301                     Cc1conc1OC       3.24345    1.975980    1.247030   2.0583   63.60 -0.2464  0.0054  0.2518   943.5861  0.118589 -399.792857 -399.785102 -399.784158 -399.825165  27.374 -1470.923139 -1479.388236 -1487.685787 -1370.561232
21301    gdb_21302                   COc1c(con1)N       3.33322    2.000010    1.261890   2.8182   60.35 -0.2100  0.0097  0.2198   910.9810  0.107651 -415.834928 -415.827312 -415.826368 -415.866907  27.311 -1348.718899 -1356.382039 -1364.086594 -1254.527915
21302    gdb_21303                   Cc1c(non1)OC       3.41872    1.939820    1.257070   3.5740   60.03 -0.2623 -0.0288  0.2335   924.0787  0.106345 -415.819330 -415.811701 -415.810757 -415.851552  26.581 -1338.931014 -1346.585996 -1354.290551 -1244.892515
21303    gdb_21304                   COc1c(non1)N       3.53514    1.959950    1.272500   4.2512   56.77 -0.2360 -0.0181  0.2179   891.6123  0.095641 -431.867258 -431.859886 -431.858942 -431.898963  26.440 -1220.402094 -1227.329165 -1234.440725 -1132.416547
21304    gdb_21305                  COCc1ccn[nH]1       6.99620    1.159410    1.013190   3.5653   67.56 -0.2316  0.0267  0.2583  1134.5239  0.132136 -379.928770 -379.921045 -379.920101 -379.961847  27.060 -1543.938831 -1553.311306 -1562.201853 -1437.321915
21305    gdb_21306                     COCc1ccno1       7.47326    1.121460    0.987260   3.1795   64.03 -0.2523 -0.0078  0.2445  1141.2734  0.118523 -399.778965 -399.771278 -399.770334 -399.812418  26.275 -1462.205784 -1470.713551 -1479.011103 -1362.562375
21306    gdb_21307                  COCc1cnn[nH]1       7.49361    1.113630    0.981540   5.6789   63.71 -0.2505  0.0011  0.2516  1141.3137  0.119628 -395.961333 -395.953606 -395.952662 -395.995437  26.255 -1415.768236 -1424.250275 -1432.547826 -1316.173145
21307    gdb_21308                     COCc1cnno1       7.62003    1.125890    0.993230   4.6257   60.68 -0.2688 -0.0361  0.2327  1117.2712  0.105943 -415.820796 -415.813147 -415.812203 -415.853854  25.925 -1339.850942 -1347.493374 -1355.197929 -1246.337040
21308    gdb_21309                  COCc1c[nH]nc1       7.24043    1.101700    0.968170   1.9987   67.03 -0.2319  0.0284  0.2603  1170.4481  0.131907 -379.925764 -379.917911 -379.916967 -379.959907  27.221 -1542.052539 -1551.344693 -1560.235240 -1436.104547
21309    gdb_21310                  COCc1c[nH]nn1       7.43369    1.127010    0.990840   3.5220   63.39 -0.2486  0.0028  0.2515  1134.3074  0.119716 -395.964518 -395.956844 -395.955900 -395.997992  26.276 -1417.766852 -1426.282149 -1434.579700 -1317.776430
21310    gdb_21311                     COCc1cnoc1       7.29344    1.100190    0.967620   3.9513   63.28 -0.2536 -0.0074  0.2462  1155.7001  0.118759 -399.775590 -399.767961 -399.767017 -399.808789  26.166 -1460.087941 -1468.632104 -1476.929655 -1360.285145
21311    gdb_21312                     COCc1conn1       7.40596    1.125050    0.988840   3.9847   59.90 -0.2667 -0.0369  0.2298  1121.1068  0.106199 -415.819195 -415.811615 -415.810671 -415.852298  25.697 -1338.846300 -1346.532030 -1354.236586 -1245.360636
21312    gdb_21313                  COCc1[nH]ncn1       7.28365    1.186460    1.033560   3.6593   62.78 -0.2547  0.0166  0.2714  1098.7737  0.120708 -395.993461 -395.985880 -395.984936 -396.026650  25.856 -1435.928845 -1444.502500 -1452.800052 -1335.759583
21313    gdb_21314                     COCc1ncno1       7.30185    1.169070    1.054730   2.6375   59.86 -0.2751 -0.0308  0.2443  1085.6971  0.107287 -415.841140 -415.833706 -415.832762 -415.874209  24.985 -1352.616985 -1360.394331 -1368.098887 -1259.109986
21314    gdb_21315                  COCc1cc[nH]n1       7.02743    1.119060    0.998680   1.4335   67.62 -0.2410  0.0246  0.2656  1155.5460  0.131858 -379.927819 -379.920071 -379.919127 -379.960953  27.284 -1543.342070 -1552.700112 -1561.590659 -1436.760922
21315    gdb_21316                  COCc1nc[nH]n1       7.01851    1.140100    1.048140   2.2211   63.52 -0.2510  0.0066  0.2577  1113.6865  0.120463 -395.988737 -395.981183 -395.980239 -396.021735  25.955 -1432.964492 -1441.555090 -1449.852642 -1332.675376
21316    gdb_21317                  COCc1cn[nH]n1       7.32756    1.129770    0.999410   1.3471   63.19 -0.2554 -0.0022  0.2532  1130.5948  0.120422 -395.969314 -395.961696 -395.960752 -396.002795  25.993 -1420.776385 -1429.326823 -1437.624374 -1320.790356
21317    gdb_21318                     COCc1ccon1       7.15961    1.117690    0.998210   2.6136   63.63 -0.2620 -0.0095  0.2525  1138.4370  0.118773 -399.778053 -399.770508 -399.769564 -399.810918  26.212 -1461.633496 -1470.230369 -1478.527921 -1361.621111
21318    gdb_21319                     COCc1ncon1       7.22389    1.138860    1.041530   1.2358   59.53 -0.2664 -0.0284  0.2380  1099.0620  0.107339 -415.840236 -415.832861 -415.831917 -415.872957  24.996 -1352.049717 -1359.864086 -1367.568642 -1258.324345
21319    gdb_21320                     COCc1cnon1       7.26545    1.127770    1.000800   4.2018   59.71 -0.2775 -0.0440  0.2334  1115.9177  0.106617 -415.802122 -415.794642 -415.793698 -415.835263  25.329 -1328.132839 -1335.881320 -1343.585875 -1234.671021
21320    gdb_21321                     COCc1nnon1       5.37146    1.383010    1.188060   2.2923   55.73 -0.2811 -0.0772  0.2039   963.3193  0.094438 -431.843426 -431.836092 -431.835147 -431.876309  24.684 -1205.447299 -1212.398216 -1219.509148 -1118.200958
21321    gdb_21322                  c1c(nncn1)C#N       6.17146    1.643810    1.298060   3.4209   61.36 -0.2695 -0.1084  0.1611   826.9826  0.062434 -372.512005 -372.506124 -372.505180 -372.542237  20.790 -1122.567793 -1127.765450 -1133.098021 -1053.918308
21322    gdb_21323                  c1c(ncnn1)C#N       6.35422    1.611770    1.285660   1.1057   61.26 -0.2694 -0.1184  0.1510   831.6792  0.062463 -372.511464 -372.505580 -372.504636 -372.541724  20.753 -1122.228310 -1127.424085 -1132.756656 -1053.596396
21323    gdb_21324                  c1c(nnnn1)C#N       6.44755    1.626430    1.298800   2.3001   57.66 -0.2895 -0.1366  0.1529   811.6728  0.048552 -388.501028 -388.494972 -388.494028 -388.531571  20.810  -967.075455  -971.274118  -976.013693  -904.998500
21324    gdb_21325                  c1cnnc(n1)C#N       6.17342    1.676680    1.318560   5.4057   61.34 -0.2694 -0.1043  0.1652   819.8218  0.062332 -372.510103 -372.504245 -372.503301 -372.540299  20.787 -1121.374271 -1126.586360 -1131.918932 -1052.702196
21325    gdb_21326                  c1nc(nnn1)C#N       6.50189    1.667980    1.327440   3.0601   56.88 -0.2885 -0.1329  0.1556   799.6545  0.049541 -388.530284 -388.524364 -388.523420 -388.560637  20.332  -985.433859  -989.717862  -994.457438  -923.237676
21326    gdb_21327                 c1cn[nH]c1CC#N       6.06491    1.396590    1.143620   3.4770   63.23 -0.2523  0.0087  0.2610   957.3764  0.098078 -357.677877 -357.671008 -357.670064 -357.711234  24.187 -1374.915517 -1382.159481 -1389.271041 -1288.478662
21327    gdb_21328                    c1cnoc1CC#N       6.68145    1.307730    1.101070   0.6782   59.72 -0.2756 -0.0298  0.2458   972.4159  0.084760 -377.528708 -377.522036 -377.521092 -377.560612  23.313 -1293.581566 -1300.060596 -1306.579160 -1212.970504
21328    gdb_21329               c1c([nH]nn1)CC#N       6.30235    1.382270    1.145310   3.7185   59.43 -0.2718 -0.0144  0.2574   939.7352  0.085913 -373.711965 -373.705250 -373.704306 -373.744776  23.186 -1247.701873 -1254.153293 -1260.671856 -1167.299772
21329    gdb_21330                  c1c(onn1)CC#N       6.09587    1.302710    1.200570   4.4490   56.77 -0.2968 -0.0602  0.2366   933.5945  0.072288 -393.566480 -393.559833 -393.558888 -393.598440  22.850 -1168.679664 -1174.285202 -1180.210142 -1094.481118
21330    gdb_21331               c1c(cn[nH]1)CC#N       6.32968    1.304630    1.088900   1.8108   62.67 -0.2550  0.0075  0.2626   992.0596  0.098189 -357.677693 -357.670853 -357.669909 -357.709972  24.240 -1374.800055 -1382.062217 -1389.173777 -1287.686746
21331    gdb_21332               c1c(nn[nH]1)CC#N       6.53595    1.329760    1.112490   2.2560   59.08 -0.2732 -0.0176  0.2556   961.1075  0.085913 -373.715897 -373.709224 -373.708280 -373.747982  23.291 -1250.169238 -1256.647013 -1263.165577 -1169.311566
21332    gdb_21333                  c1c(con1)CC#N       5.93381    1.257480    1.129280   3.8542   59.34 -0.2806 -0.0302  0.2504   980.9715  0.084983 -377.524405 -377.517745 -377.516800 -377.556575  23.225 -1290.881394 -1297.367955 -1303.885891 -1210.437251
21333    gdb_21334                  c1c(nno1)CC#N       6.51217    1.328080    1.110640   0.8884   55.62 -0.2933 -0.0573  0.2360   948.9942  0.072311 -393.568277 -393.561676 -393.560732 -393.600102  22.765 -1169.807298 -1175.441701 -1181.367269 -1095.524037
21334    gdb_21335               c1nc([nH]n1)CC#N       6.31635    1.417970    1.166300   1.4500   58.67 -0.2772 -0.0068  0.2705   927.4431  0.086673 -373.741645 -373.735025 -373.734081 -373.773596  22.944 -1266.326340 -1272.837373 -1279.355937 -1185.384581
21335    gdb_21336                  c1nc(on1)CC#N       6.13551    1.358260    1.219710   3.5817   55.65 -0.3124 -0.0495  0.2629   917.4488  0.073381 -393.589944 -393.583438 -393.582494 -393.622005  22.109 -1183.403535 -1189.097552 -1195.023120 -1109.268367
21336    gdb_21337                 c1c[nH]nc1CC#N       6.07103    1.298660    1.134820   4.8974   63.23 -0.2602  0.0050  0.2652   983.5901  0.098096 -357.680579 -357.673770 -357.672826 -357.712766  24.320 -1376.611046 -1383.892661 -1391.004220 -1289.440006
21337    gdb_21338                    c1conc1CC#N       6.14140    1.297890    1.137840   2.9641   59.43 -0.2822 -0.0298  0.2524   966.9001  0.084900 -377.528500 -377.521876 -377.520932 -377.560396  23.284 -1293.451044 -1299.960195 -1306.478758 -1212.834962
21338    gdb_21339                  c1nc(no1)CC#N       6.11484    1.322740    1.205080   3.5567   55.27 -0.3172 -0.0474  0.2697   927.7537  0.073488 -393.590734 -393.584289 -393.583344 -393.622398  22.083 -1183.899267 -1189.631562 -1195.556502 -1109.514978
21339    gdb_21340                  c1c(non1)CC#N       6.22247    1.312540    1.138150   2.4341   55.63 -0.3257 -0.0650  0.2607   947.0141  0.072700 -393.549993 -393.543459 -393.542515 -393.582047  22.402 -1158.333923 -1164.010370 -1169.935937 -1084.194362
21340    gdb_21341                  C(C#N)c1nnon1       6.12890    1.321250    1.210400   3.3270   52.36 -0.3429 -0.0929  0.2500   912.5936  0.060309 -409.591188 -409.584735 -409.583790 -409.623002  21.793 -1035.579985 -1040.418080 -1045.750024  -967.667196
21341    gdb_21342                  c1cnn(c1)CC#N       6.14683    1.364510    1.186920   2.4712   64.03 -0.2590 -0.0010  0.2579   951.3275  0.097762 -357.667290 -357.660516 -357.659571 -357.699919  23.795 -1368.272079 -1375.575657 -1382.686589 -1281.378398
21342    gdb_21343                  c1cn(nn1)CC#N       6.29057    1.353130    1.203120   2.9891   60.20 -0.2777 -0.0238  0.2539   930.5029  0.085655 -373.702060 -373.695456 -373.694512 -373.734047  22.872 -1241.486396 -1248.007469 -1254.526033 -1160.567228
21343    gdb_21344                  c1ncn(n1)CC#N       5.86146    1.336880    1.277400   3.4624   59.36 -0.2844 -0.0194  0.2650   918.6362  0.086482 -373.726742 -373.720166 -373.719221 -373.758815  22.538 -1256.974573 -1263.513217 -1270.031153 -1176.109371
21344    gdb_21345                    c1nncn1CC#N       5.86534    1.300410    1.244150   5.0385   59.12 -0.2679 -0.0174  0.2505   933.4766  0.085774 -373.713727 -373.707049 -373.706105 -373.746090  22.935 -1248.807543 -1255.282181 -1261.800745 -1168.124319
21345    gdb_21346                    c1nnnn1CC#N       6.53947    1.369060    1.193670   3.7620   55.82 -0.3014 -0.0390  0.2624   911.2648  0.073556 -389.740401 -389.733867 -389.732923 -389.772769  21.939 -1116.941547 -1122.617366 -1128.542934 -1042.638834
21346    gdb_21347                  c1cnn(n1)CC#N       5.73680    1.376410    1.311880   3.4886   60.16 -0.2836 -0.0277  0.2559   906.0150  0.086345 -373.709126 -373.702566 -373.701622 -373.741142  22.559 -1245.920375 -1252.469058 -1258.987622 -1165.019404
21347    gdb_21348                  c1nnn(n1)CC#N       6.13951    1.375470    1.284210   2.9651   56.20 -0.3100 -0.0504  0.2596   892.5718  0.074165 -389.745661 -389.739240 -389.738295 -389.777451  21.648 -1120.242244 -1125.988972 -1131.913912 -1045.576831
21348    gdb_21349                  C(C#N)n1nnnn1       6.20246    1.359510    1.306240   4.1157   52.50 -0.3394 -0.0731  0.2663   875.4255  0.061200 -405.763530 -405.757139 -405.756195 -405.795551  21.089  -982.851031  -987.727404  -993.059975  -914.707947
21349    gdb_21350           c1c2c([nH]cn2)n[nH]1       5.51236    2.283460    1.614610   1.3887   61.35 -0.2157 -0.0033  0.2125   709.8150  0.088990 -373.726304 -373.720901 -373.719957 -373.755521  21.374 -1256.699724 -1263.974436 -1270.492999 -1174.042356
21350    gdb_21351           c1c2c([nH]nn2)n[nH]1       5.70317    2.274460    1.626000   3.5268   58.06 -0.2387 -0.0384  0.2003   691.2241  0.076723 -389.736939 -389.731729 -389.730785 -389.766056  20.322 -1114.769111 -1121.275752 -1127.201319 -1038.426366
21351    gdb_21352              c1c2c(n[nH]1)onn2       5.59954    2.307720    1.634210   5.1214   55.12 -0.2632 -0.0664  0.1968   676.9491  0.063012 -409.595840 -409.590584 -409.589640 -409.625042  20.007 -1038.499157 -1044.088380 -1049.420951  -968.947315
21352    gdb_21353           c1c2c(nc[nH]2)n[nH]1       5.51442    2.285600    1.615860   5.3453   61.48 -0.2177 -0.0046  0.2131   709.6982  0.088859 -373.724017 -373.718559 -373.717615 -373.753280  21.498 -1255.264611 -1262.504810 -1269.023373 -1172.636108
21353    gdb_21354           c1c2c(c[nH]1)nn[nH]2       5.60739    2.202180    1.581200   5.2913   62.74 -0.2005 -0.0192  0.1814   720.4594  0.087897 -373.696899 -373.691343 -373.690399 -373.726225  22.040 -1238.247822 -1245.426525 -1251.945088 -1155.658852
21354    gdb_21355              c1c2c(c[nH]1)onn2       5.52632    2.233010    1.590380   5.6282   59.48 -0.2225 -0.0476  0.1748   705.1751  0.074590 -393.557623 -393.552206 -393.551262 -393.586874  21.318 -1163.121817 -1169.499191 -1175.424758 -1087.223348
21355    gdb_21356              c1c2c(n[nH]1)nno2       5.56776    2.305500    1.630390   4.7699   55.46 -0.2536 -0.0695  0.1841   678.1247  0.062881 -409.593405 -409.588115 -409.587171 -409.622637  20.114 -1036.971173 -1042.539060 -1047.871632  -967.438155
21356    gdb_21357             c1c[nH]c2c1[nH]nc2       5.46592    2.177140    1.556980   2.6588   65.47 -0.2014  0.0129  0.2143   744.0731  0.100352 -357.670079 -357.664327 -357.663383 -357.699560  22.859 -1370.022202 -1377.967093 -1385.078653 -1281.153122
21357    gdb_21358                c1c[nH]c2c1onc2       5.48549    2.207250    1.573930   4.8924   61.99 -0.2200 -0.0135  0.2065   726.0851  0.087396 -377.520764 -377.515322 -377.514378 -377.550081  21.485 -1288.596634 -1295.847501 -1302.366064 -1206.362207
21358    gdb_21359             c1c[nH]c2c1[nH]nn2       5.53718    2.249420    1.599600   3.9131   61.84 -0.2179 -0.0099  0.2079   715.3371  0.088264 -373.706664 -373.701168 -373.700224 -373.735963  21.713 -1244.375447 -1251.591801 -1258.110364 -1161.769535
21359    gdb_21360                c1c[nH]c2c1onn2       5.48270    2.280940    1.610810   5.0884   59.04 -0.2352 -0.0424  0.1928   699.5824  0.074644 -393.562530 -393.557075 -393.556131 -393.591841  21.191 -1166.201004 -1172.554532 -1178.480100 -1090.340186
21360    gdb_21361             c1c[nH]c2c1cn[nH]2       5.46798    2.175310    1.556210   3.8066   64.65 -0.1989  0.0257  0.2246   744.8473  0.099762 -357.665928 -357.659906 -357.658962 -357.695713  23.320 -1367.417412 -1375.192876 -1382.304436 -1278.739095
21361    gdb_21362             c1c[nH]c2c1nn[nH]2       5.52303    2.239340    1.593320   5.9818   61.27 -0.2142  0.0001  0.2143   717.6804  0.087591 -373.698851 -373.693119 -373.692175 -373.728371  22.260 -1239.472720 -1246.540981 -1253.059544 -1157.005487
21362    gdb_21363                c1c[nH]c2c1cno2       5.48716    2.211610    1.576290   3.6123   60.96 -0.2170 -0.0003  0.2166   725.9104  0.087163 -377.520646 -377.515168 -377.514224 -377.549981  21.658 -1288.522588 -1295.750864 -1302.269428 -1206.299456
21363    gdb_21364                N1C=CC2=C1ON=N2       3.81987    2.021640    1.321990   4.0274   66.42 -0.2015 -0.0678  0.1337   822.0205  0.073112 -393.601837 -393.595327 -393.594383 -393.632626  23.759 -1190.866500 -1196.558007 -1202.483574 -1115.933140
21364    gdb_21365                c1cn2cnnc2[nH]1       5.60904    2.323720    1.643040   6.0599   60.27 -0.2147  0.0049  0.2196   701.8750  0.087729 -373.719115 -373.713605 -373.712661 -373.748474  21.496 -1252.188562 -1259.396130 -1265.914694 -1169.620300
21365    gdb_21366              c1cn2c([nH]1)ncn2       5.54745    2.391480    1.671080   4.2560   60.20 -0.2246  0.0124  0.2370   694.1774  0.088580 -373.732806 -373.727447 -373.726503 -373.762037  20.940 -1260.779788 -1268.082110 -1274.600673 -1178.131205
21366    gdb_21367              c1cn2c([nH]1)nnn2       5.71102    2.376210    1.678030   6.9887   56.62 -0.2434 -0.0160  0.2275   677.7070  0.075763 -389.744309 -389.739047 -389.738103 -389.773489  20.266 -1119.393852 -1125.867863 -1131.793430 -1043.090640
21367    gdb_21368           c1c2c([nH]n1)nc[nH]2       5.59430    2.247160    1.603180   3.0211   60.96 -0.2197 -0.0013  0.2184   713.1172  0.089197 -373.727769 -373.722354 -373.721410 -373.757031  21.241 -1257.619025 -1264.886207 -1271.404770 -1174.989895
21368    gdb_21369           c1[nH]c2c(n1)[nH]nn2       5.66280    2.317300    1.644390   2.9972   57.25 -0.2359 -0.0239  0.2120   685.7505  0.076981 -389.760779 -389.755583 -389.754639 -389.789897  20.159 -1129.728926 -1136.244351 -1142.169919 -1053.386808
21369    gdb_21370              c1[nH]c2c(n1)onn2       5.61066    2.352620    1.657580   5.3802   54.42 -0.2517 -0.0567  0.1950   670.1410  0.063180 -409.614632 -409.609409 -409.608465 -409.643810  19.827 -1050.291306 -1055.901237 -1061.233808  -980.724403
21370    gdb_21371           c1c2c([nH]cn2)[nH]n1       5.58004    2.237380    1.597030   5.0688   60.61 -0.2180  0.0107  0.2287   715.3793  0.088518 -373.720124 -373.714460 -373.713515 -373.749627  21.779 -1252.821719 -1259.932650 -1266.450586 -1170.343818
21371    gdb_21372           c1[nH]c2c(n1)nn[nH]2       5.64401    2.310530    1.639400   7.3658   57.23 -0.2329 -0.0141  0.2188   687.7787  0.076206 -389.752611 -389.747197 -389.746253 -389.781903  20.787 -1124.603432 -1130.982061 -1136.907629 -1048.370501
21372    gdb_21373              c1c2c([nH]cn2)no1       5.55090    2.279520    1.615930   2.8529   57.61 -0.2353 -0.0348  0.2005   696.2541  0.075762 -393.573283 -393.568098 -393.567154 -393.602404  20.246 -1172.948608 -1179.471564 -1185.397131 -1096.968563
21373    gdb_21374           c1[nH]c2c(n1)n[nH]n2       5.60572    2.360500    1.661050   3.5133   57.16 -0.2449 -0.0281  0.2168   681.0558  0.077373 -389.764117 -389.758908 -389.757964 -389.793225  20.126 -1131.823551 -1138.330819 -1144.256386 -1055.475158
21374    gdb_21375              c1c2c(nc[nH]2)no1       5.55927    2.281690    1.617730   6.3662   57.62 -0.2365 -0.0370  0.1995   695.9636  0.075647 -393.570228 -393.564977 -393.564033 -393.599408  20.372 -1171.031568 -1177.513108 -1183.438676 -1095.088546
21375    gdb_21376              c1[nH]c2c(n1)non2       5.55601    2.360180    1.656500   5.7129   53.80 -0.2738 -0.0676  0.2062   670.5099  0.063527 -409.594958 -409.589907 -409.588962 -409.623997  19.402 -1037.945694 -1043.663556 -1048.995500  -968.291568
21376    gdb_21377              c1cn2c(n1)[nH]cn2       5.54234    2.387760    1.668800   2.9309   60.57 -0.2130  0.0031  0.2160   694.9952  0.088427 -373.726007 -373.720669 -373.719725 -373.755213  20.968 -1256.513354 -1263.828854 -1270.347417 -1173.849083
21377    gdb_21378                c1[nH]c2nncn2n1       5.72058    2.378010    1.679750   5.3603   56.27 -0.2400 -0.0172  0.2228   676.2929  0.076398 -389.755798 -389.750605 -389.749661 -389.784946  19.943 -1126.603303 -1133.120612 -1139.046179 -1050.280011
21378    gdb_21379                c1[nH]c2ncnn2n1       5.67019    2.454350    1.712910   4.7734   56.14 -0.2537 -0.0105  0.2431   667.8310  0.077156 -389.768221 -389.763148 -389.762204 -389.797278  19.432 -1134.398848 -1140.991457 -1146.917025 -1058.018452
21379    gdb_21380                c1[nH]c2nnnn2n1       5.83027    2.438280    1.719260   7.1018   52.61 -0.2753 -0.0364  0.2389   651.9191  0.064224 -405.777661 -405.772665 -405.771721 -405.806683  18.837  -991.718361  -997.470109 -1002.802680  -921.693377
21380    gdb_21381              c1nc2c(o1)n[nH]n2       5.69018    2.399120    1.687590   1.0849   52.81 -0.2655 -0.0463  0.2193   660.8260  0.064901 -409.628674 -409.623779 -409.622835 -409.657618  18.611 -1059.102788 -1064.918541 -1070.251112  -989.389048
21381    gdb_21382                c1coc2c1[nH]nc2       5.54143    2.213430    1.581660   2.5751   61.23 -0.2193 -0.0066  0.2127   722.6689  0.088099 -377.535303 -377.529972 -377.529028 -377.564535  21.066 -1297.719987 -1305.040507 -1311.559071 -1215.432222
21382    gdb_21383           c1c2c(cn[nH]2)[nH]n1       5.70091    2.170390    1.571940   0.0005   60.98 -0.2261 -0.0129  0.2132   722.5761  0.089037 -373.705404 -373.699893 -373.698948 -373.734759  21.439 -1243.584786 -1250.791727 -1257.309663 -1161.014014
21383    gdb_21384              c1c2c(cn[nH]2)on1       5.72229    2.199280    1.588690   2.9526   57.40 -0.2541 -0.0393  0.2148   705.0485  0.076037 -393.553724 -393.548529 -393.547585 -393.582908  20.069 -1160.675159 -1167.191840 -1173.117408 -1084.734648
21384    gdb_21385              c1c2c([nH]n1)nco2       5.66967    2.279960    1.626060   0.9310   56.83 -0.2381 -0.0236  0.2145   693.0054  0.076712 -393.592389 -393.587279 -393.586335 -393.621501  19.719 -1184.937795 -1191.507814 -1197.433382 -1108.952103
21385    gdb_21386              c1c2c([nH]n1)nno2       5.73061    2.270850    1.626370   2.4120   54.41 -0.2664 -0.0688  0.1976   678.8484  0.063240 -409.592460 -409.587259 -409.586315 -409.621630  19.775 -1036.378177 -1042.001912 -1047.334484  -966.806254
21386    gdb_21387             c1c2cn[nH]c2[nH]n1       5.69825    2.169150    1.571090   2.3663   60.32 -0.2308  0.0013  0.2321   723.2513  0.088595 -373.703881 -373.698171 -373.697227 -373.733447  21.785 -1242.629090 -1249.711156 -1256.229720 -1160.190722
21387    gdb_21388           c1c2c([nH]n1)[nH]nn2       5.75836    2.232070    1.608560   4.5115   57.08 -0.2500 -0.0243  0.2257   696.5100  0.076280 -389.734638 -389.729179 -389.728235 -389.763987  20.810 -1113.325213 -1119.675604 -1125.601171 -1037.128050
21388    gdb_21389                c1coc2c1cn[nH]2       5.54799    2.219090    1.585090   1.7521   60.32 -0.2176  0.0090  0.2266   722.1667  0.087807 -377.533665 -377.528259 -377.527315 -377.562959  21.284 -1296.692128 -1303.965585 -1310.484148 -1214.443268
21389    gdb_21390                c1cn2cn[nH]c2n1       5.63447    2.332020    1.649370   1.8035   60.56 -0.2122 -0.0010  0.2113   699.8823  0.088352 -373.725805 -373.720385 -373.719441 -373.755095  21.100 -1256.386597 -1263.650641 -1270.169205 -1173.775037
21390    gdb_21391                c1n[nH]c2n1cnn2       5.83270    2.320170    1.659890   3.9510   56.25 -0.2344 -0.0237  0.2108   681.1339  0.076194 -389.754143 -389.748837 -389.747893 -389.783411  20.161 -1125.564776 -1132.011176 -1137.936743 -1049.316785
21391    gdb_21392                c1nc2[nH]ncn2n1       5.75921    2.390510    1.689320   1.6957   56.18 -0.2479 -0.0150  0.2329   673.2954  0.077172 -389.769144 -389.764024 -389.763080 -389.798250  19.502 -1134.978038 -1141.541155 -1147.466722 -1058.628391
21392    gdb_21393                c1n[nH]c2n1nnn2       5.94156    2.370380    1.694400   4.4321   52.61 -0.2675 -0.0446  0.2229   657.6001  0.064126 -405.777157 -405.772088 -405.771144 -405.806252  18.991  -991.402097  -997.108036 -1002.440607  -921.422920
21393    gdb_21394           c12c(nn[nH]1)nn[nH]2       5.82582    2.303670    1.650870   6.5394   53.85 -0.2664 -0.0481  0.2183   669.4452  0.063813 -405.764528 -405.759283 -405.758339 -405.793707  19.907  -983.477285  -989.072783  -994.405355  -913.550820
21394    gdb_21395              c1cn2c(n1)[nH]nn2       5.71768    2.384900    1.682930   0.6669   57.44 -0.2326 -0.0358  0.1968   676.3168  0.076037 -389.740844 -389.735657 -389.734713 -389.769962  20.023 -1117.219534 -1123.740607 -1129.666175 -1040.877416
21395    gdb_21396                c1nnc2n1nn[nH]2       5.91908    2.369950    1.692350   2.5774   53.07 -0.2594 -0.0583  0.2011   658.3069  0.063788 -405.766982 -405.761896 -405.760952 -405.796082  19.148  -985.017193  -990.712464  -996.045036  -915.041154
21396    gdb_21397                c1nc2[nH]nnn2n1       5.84856    2.450840    1.727100   3.0172   52.99 -0.2741 -0.0506  0.2235   649.6559  0.064656 -405.781165 -405.776232 -405.775287 -405.810142  18.544  -993.917153  -999.708433 -1005.040377  -923.863930
21397    gdb_21398                 N=C1N=CN=NC=N1       3.75353    2.471720    1.777930   2.6405   59.84 -0.2493 -0.1302  0.1190   696.9145  0.073265 -389.702476 -389.696474 -389.695530 -389.732594  22.052 -1093.143268 -1099.152922 -1105.078490 -1017.428660
21398    gdb_21399                N=C1NC(=N)C=NO1       3.95306    2.059810    1.354190   2.0160   62.50 -0.2577 -0.0746  0.1830   823.6523  0.085494 -410.823556 -410.817126 -410.816182 -410.854434  23.980 -1181.050377 -1187.680009 -1194.198573 -1099.179277
21399    gdb_21400                N=C1NC(=N)N=NO1       4.11648    2.060570    1.373190   0.4344   59.88 -0.2686 -0.1032  0.1654   801.4266  0.072382 -426.859050 -426.852461 -426.851517 -426.890329  23.888 -1054.719010 -1060.359688 -1066.285256  -979.476916
21400    gdb_21401                N=C1NC(=NO1)C#C       7.20131    1.385590    1.162010   3.6485   63.25 -0.2326 -0.0517  0.1809   931.8065  0.071917 -393.535287 -393.528521 -393.527576 -393.566227  24.970 -1149.105776 -1154.636640 -1160.561580 -1074.267170
21401    gdb_21402                N=C1NC(=NO1)C#N       7.21548    1.391780    1.166730   1.8013   57.47 -0.2568 -0.0800  0.1768   905.9751  0.061320 -409.631512 -409.625070 -409.624126 -409.662279  23.081 -1060.883658 -1065.728655 -1071.061227  -992.313867
21402    gdb_21403                N=C1NC(=O)C=NO1       3.96449    2.062410    1.356650   0.4888   56.64 -0.2741 -0.0856  0.1885   805.0577  0.073172 -430.722352 -430.716084 -430.715140 -430.753099  23.001 -1129.814894 -1135.657631 -1141.583198 -1054.599156
21403    gdb_21404                N=C1NC(=O)N=NO1       4.06057    2.060630    1.366940   1.3691   54.21 -0.2863 -0.1140  0.1723   787.8436  0.059717 -446.755759 -446.749156 -446.748212 -446.787098  23.285 -1002.173916 -1006.917257 -1012.249828  -933.707037
21404    gdb_21405                N=C1NC(=O)NN=C1       3.93016    2.054480    1.349190   2.3076   60.79 -0.2539 -0.0624  0.1915   820.6481  0.087208 -410.883197 -410.876928 -410.875984 -410.913770  23.509 -1218.475641 -1225.206302 -1231.724866 -1136.413151
21405    gdb_21406                N=C1NC(=O)NN=N1       4.11162    2.070360    1.376990   1.0489   57.31 -0.2730 -0.0862  0.1867   793.8778  0.074512 -426.909328 -426.903066 -426.902122 -426.940189  22.820 -1086.268907 -1092.114781 -1098.040349 -1010.764514
21406    gdb_21407                N=C1NC(=O)ON=C1       3.97536    2.066920    1.359880   3.5832   56.77 -0.2862 -0.0830  0.2032   804.1846  0.073601 -430.728052 -430.721874 -430.720930 -430.758657  22.735 -1133.391696 -1139.290908 -1145.216475 -1058.086851
21407    gdb_21408                N=C1NC(=O)ON=N1       4.14372    2.065690    1.378490   2.4237   54.01 -0.2997 -0.1124  0.1872   782.1313  0.060418 -446.762348 -446.755988 -446.755043 -446.793388  22.687 -1006.308573 -1011.204398 -1016.536342  -937.654068
21408    gdb_21409                N=C1NC(C=O)=NO1       7.49315    1.333750    1.132220   3.1569   56.94 -0.2459 -0.0984  0.1475   942.3165  0.071748 -430.706296 -430.699487 -430.698543 -430.737646  23.965 -1119.739610 -1125.242864 -1131.168431 -1044.902259
21409    gdb_21410                  N=C1NC=NN1C=O       3.73829    2.065590    1.330450   6.4929   59.91 -0.2277 -0.0312  0.1965   831.0510  0.085364 -410.864528 -410.857836 -410.856892 -410.895533  24.182 -1206.760675 -1213.225901 -1219.744464 -1124.969270
21410    gdb_21411                  N=C1NC=NNC1=N       3.33929    2.450580    1.413360   4.1639   66.36 -0.2143 -0.0255  0.1888   804.5524  0.098644 -390.958302 -390.951658 -390.950714 -390.989325  25.070 -1253.333766 -1260.717664 -1267.829224 -1164.816091
21411    gdb_21412                  N=C1NC=NNC1=O       3.34926    2.471700    1.422170   5.3512   61.06 -0.2313 -0.0378  0.1935   785.6041  0.086834 -410.863811 -410.857463 -410.856519 -410.894448  23.781 -1206.310751 -1212.991840 -1219.510403 -1124.288423
21412    gdb_21413                  N=C1NC=NOC1=N       3.36597    2.503400    1.435650   2.5692   61.18 -0.2486 -0.0495  0.1991   781.7417  0.085816 -410.821531 -410.815086 -410.814142 -410.852414  23.884 -1179.779671 -1186.399891 -1192.918454 -1097.911709
21413    gdb_21414                  N=C1NC=NOC1=O       3.40310    2.513100    1.445580   4.3374   56.24 -0.2626 -0.0654  0.1973   763.3071  0.073645 -430.719672 -430.713426 -430.712481 -430.750293  22.896 -1128.133170 -1133.989712 -1139.914652 -1052.838365
21414    gdb_21415                N=C1NN=C(N1)C#N       6.93736    1.389410    1.157580   2.9857   62.44 -0.2253 -0.0581  0.1673   924.4461  0.074220 -389.777793 -389.771024 -389.770080 -389.808797  24.409 -1140.405364 -1145.933718 -1151.859285 -1065.246728
21415    gdb_21416                N=C1NN=CC(=O)N1       3.89942    2.055610    1.346030   3.1488   60.71 -0.2482 -0.0649  0.1834   822.2064  0.086764 -410.874458 -410.868096 -410.867152 -410.905101  23.876 -1212.991840 -1219.664143 -1226.182706 -1130.973276
21416    gdb_21417                N=C1NN=CC(=O)O1       3.92711    2.132520    1.382040   1.9907   57.67 -0.2599 -0.0833  0.1766   793.8213  0.073666 -430.743841 -430.737576 -430.736632 -430.774644  22.860 -1143.299435 -1149.144054 -1155.069621 -1068.118837
21417    gdb_21418                  N=C1NN=CN1C=O       3.71261    2.050190    1.320810   2.9468   59.10 -0.2262 -0.0452  0.1810   833.2076  0.085249 -410.867058 -410.860127 -410.859183 -410.898573  24.353 -1208.348273 -1214.663524 -1221.182087 -1126.876897
21418    gdb_21419                  N=C1NN=CNC1=O       3.35236    2.470590    1.422360   4.1659   61.22 -0.2261 -0.0401  0.1860   785.3570  0.086691 -410.863551 -410.857148 -410.856204 -410.894307  23.891 -1206.147599 -1212.794174 -1219.312738 -1124.199944
21419    gdb_21420                N=C1NN=NC(=N)N1       4.06655    2.068680    1.371160   2.9121   63.18 -0.2573 -0.0774  0.1798   814.0641  0.086354 -407.001711 -406.995166 -406.994221 -407.032827  24.206 -1131.969133 -1138.525974 -1145.043910 -1049.887190
21420    gdb_21421                N=C1NN=NC(=O)N1       4.06028    2.074960    1.373200   4.4600   57.09 -0.2696 -0.0879  0.1816   796.4640  0.074100 -426.898652 -426.892342 -426.891398 -426.929466  23.115 -1079.569621 -1085.385375 -1091.310942 -1004.035735
21421    gdb_21422                N=C1NN=NC(=O)O1       4.09515    2.153660    1.411400   3.2430   53.82 -0.2893 -0.1060  0.1833   768.0686  0.061051 -446.767404 -446.761197 -446.760253 -446.798442  22.012 -1009.481258 -1014.473093 -1019.805664  -940.825499
21422    gdb_21423                  N=C1NN=NN1C=O       3.76050    2.079410    1.339000   4.8996   56.33 -0.2517 -0.0646  0.1871   813.2708  0.072697 -426.878733 -426.872054 -426.871110 -426.909816  23.506 -1067.070269 -1072.654472 -1078.580039  -991.705183
21423    gdb_21424                  N=C1NN=NNC1=N       3.40664    2.449750    1.425010   1.8090   63.27 -0.2419 -0.0400  0.2019   784.9944  0.085953 -406.966498 -406.959911 -406.958967 -406.997650  24.289 -1109.872658 -1116.403144 -1122.921708 -1027.813306
21424    gdb_21425                  N=C1NN=NNC1=O       3.41574    2.468850    1.433050   2.8232   57.99 -0.2573 -0.0559  0.2013   766.5885  0.073994 -426.869780 -426.863460 -426.862516 -426.900551  23.108 -1061.452181 -1067.261660 -1073.187227  -985.891313
21425    gdb_21426                N=C1OC(=O)NN=C1       3.91797    2.139110    1.383660   1.6055   57.24 -0.2698 -0.0757  0.1941   792.9284  0.073944 -430.750224 -430.744015 -430.743071 -430.780934  22.630 -1147.304825 -1153.184584 -1159.110152 -1072.065869
21426    gdb_21427                N=C1OC(=O)NN=N1       4.11621    2.157400    1.415500   2.8532   53.79 -0.2932 -0.1042  0.1890   766.2826  0.061258 -446.771668 -446.765412 -446.764468 -446.803669  21.836 -1012.156957 -1017.118043 -1022.450614  -944.105488
21427    gdb_21428                N=C1OC(=O)ON=C1       3.96408    2.152750    1.395110   2.6095   53.08 -0.3116 -0.0958  0.2158   776.7485  0.060237 -450.594118 -450.587979 -450.587035 -450.624914  21.868 -1061.617844 -1066.652976 -1071.985547  -993.170417
21428    gdb_21429                N=C1OC(=O)ON=N1       4.13770    2.145800    1.413010   2.9986   50.57 -0.3201 -0.1300  0.1902   756.6112  0.046864 -466.623743 -466.617262 -466.616318 -466.656514  21.926  -931.603626  -935.534970  -940.274546  -870.772904
21429    gdb_21430                  N=C1OC=NN1C=O       3.88151    2.042320    1.338200   4.0000   55.82 -0.2528 -0.0438  0.2090   814.2098  0.072975 -430.738041 -430.731698 -430.730754 -430.768866  22.584 -1139.659883 -1145.455556 -1151.381124 -1064.493090
21430    gdb_21431                  N=C1OC=NOC1=N       3.29504    2.597820    1.452590   2.9771   57.28 -0.2737 -0.0640  0.2098   763.8764  0.072266 -430.679574 -430.673160 -430.672215 -430.710980  22.968 -1102.971314 -1108.722434 -1114.647374 -1028.169104
21431    gdb_21432                  N=C1OC=NOC1=O       3.33170    2.604880    1.461900   4.6465   52.11 -0.2926 -0.0810  0.2116   745.8506  0.060182 -450.577594 -450.571381 -450.570436 -450.608552  22.038 -1051.248885 -1056.237582 -1061.569525  -982.903115
21432    gdb_21433                N=C1ON=C(O1)C#C       7.13450    1.437480    1.196420   2.4823   59.63 -0.2595 -0.0665  0.1930   899.4750  0.059464 -413.403604 -413.397192 -413.396248 -413.434307  23.325 -1078.744447 -1083.608897 -1088.941468 -1010.494685
21433    gdb_21434                N=C1ON=C(O1)C#N       7.16725    1.441900    1.200400   1.8842   53.81 -0.2872 -0.0964  0.1908   875.0226  0.048795 -429.496954 -429.490856 -429.489912 -429.527486  21.512  -988.718241  -992.890548  -997.630123  -926.738549
21434    gdb_21435                N=C1ON=C(O1)C=O       7.44217    1.377830    1.162590   1.0488   52.92 -0.2763 -0.1104  0.1659   911.3052  0.059374 -450.576123 -450.569679 -450.568735 -450.607185  22.355 -1050.325819 -1055.169561 -1060.502133  -982.045310
21435    gdb_21436                 N=C1ON=C2CCN12       4.16439    2.229590    1.489920   4.3296   61.63 -0.2257 -0.0017  0.2240   785.9744  0.097226 -394.733078 -394.726842 -394.725898 -394.763659  23.260 -1272.878789 -1280.519338 -1287.630898 -1184.443945
21436    gdb_21437                N=C1ON=CC(=O)O1       3.97168    2.149850    1.394830   2.4557   52.98 -0.2958 -0.1052  0.1906   777.1718  0.059858 -450.584081 -450.577812 -450.576867 -450.615389  22.105 -1055.319536 -1060.273092 -1065.605036  -987.193394
21437    gdb_21438                  N=C1ON=CN1C=O       3.81539    2.028440    1.324350   0.1694   55.38 -0.2595 -0.0604  0.1991   818.9493  0.072696 -430.724394 -430.718006 -430.717062 -430.755229  22.754 -1131.096268 -1136.863703 -1142.789270 -1055.935750
21438    gdb_21439                  N=C1ON=CNC1=O       3.32550    2.524240    1.435000   4.0500   56.84 -0.2612 -0.0634  0.1978   768.1838  0.073080 -430.712490 -430.706125 -430.705181 -430.743483  23.082 -1123.626401 -1129.408268 -1135.333836 -1048.565029
21439    gdb_21440                  N=C1ON=COC1=O       3.33703    2.602580    1.462200   2.5775   52.32 -0.2859 -0.0832  0.2028   745.5640  0.060068 -450.577960 -450.571705 -450.570761 -450.609117  22.068 -1051.478553 -1056.440894 -1061.773466  -983.257657
21440    gdb_21441                N=C1ON=NC(=O)O1       4.10845    2.150520    1.432420   1.9581   50.36 -0.3061 -0.1318  0.1744   752.6829  0.046446 -466.615089 -466.608570 -466.607625 -466.646789  22.292  -926.173164  -930.080662  -934.819610  -864.670379
21441    gdb_21442                  N=C1ON=NN1C=O       3.86464    2.058910    1.343270   2.2922   52.53 -0.2825 -0.0850  0.1975   798.9926  0.059800 -446.739118 -446.732744 -446.731800 -446.769999  22.267  -991.731539  -996.618579 -1001.951150  -922.977260
21442    gdb_21443                  N=C1ON=NNC1=O       3.38615    2.521500    1.445280   1.7773   53.93 -0.2911 -0.0830  0.2081   749.9675  0.060103 -446.722948 -446.716556 -446.715612 -446.754146  22.650  -981.584718  -986.460463  -991.793035  -913.029360
21443    gdb_21444                  N=C1ON=NOC1=N       3.34335    2.571560    1.453550   0.5198   55.15 -0.3006 -0.0777  0.2229   750.1143  0.058452 -446.672749 -446.666195 -446.665251 -446.704661  22.920  -950.084394  -954.858482  -960.191054  -881.977077
21444    gdb_21445                  N=C1ON=NOC1=O       3.38293    2.573680    1.461660   2.2456   49.95 -0.3165 -0.0974  0.2191   732.6491  0.046269 -466.569063 -466.562679 -466.561735 -466.600591  22.069  -897.291434  -901.283647  -906.023222  -835.680718
21445    gdb_21446                    c1cnoc1NC=N       5.92523    1.506560    1.201150   5.5158   65.75 -0.2206 -0.0130  0.2076   929.9795  0.097008 -394.768122 -394.761219 -394.760275 -394.800184  24.697 -1294.869214 -1302.091215 -1309.202775 -1207.363712
21446    gdb_21447                  c1c(onn1)NC=N       6.21336    1.480770    1.195790   6.3944   62.34 -0.2364 -0.0340  0.2024   915.2380  0.084302 -410.810537 -410.803618 -410.802673 -410.842366  24.425 -1172.880837 -1179.203618 -1185.721554 -1091.606499
21447    gdb_21448               c1c(cn[nH]1)NC=N       5.83093    1.436060    1.152280   4.6696   67.38 -0.1994  0.0190  0.2185   967.1903  0.110525 -374.916726 -374.909735 -374.908791 -374.948250  25.810 -1375.848623 -1383.903956 -1391.608512 -1281.267956
21448    gdb_21449               c1c(nn[nH]1)NC=N       6.04860    1.480080    1.189110   2.4804   63.02 -0.2154  0.0023  0.2177   928.1903  0.098744 -390.963176 -390.956532 -390.955588 -390.994266  24.402 -1256.392245 -1263.776143 -1270.887703 -1167.916613
21449    gdb_21450                  c1c(con1)NC=N       5.90298    1.448420    1.163040   4.9379   62.63 -0.2201 -0.0086  0.2115   944.8917  0.097442 -394.768942 -394.762214 -394.761269 -394.800175  24.584 -1295.383771 -1302.715587 -1309.826519 -1207.358064
21450    gdb_21451                  c1c(nno1)NC=N       6.02789    1.492160    1.196080   4.3025   59.18 -0.2323 -0.0364  0.1960   909.9254  0.085140 -410.815982 -410.809406 -410.808462 -410.847069  23.775 -1176.297623 -1182.835640 -1189.354203 -1094.557674
21451    gdb_21452               c1nc([nH]n1)NC=N       5.88971    1.592400    1.253490   4.4329   62.61 -0.2288 -0.0109  0.2180   890.9443  0.099751 -390.996440 -390.989999 -390.989055 -391.027202  23.724 -1277.265704 -1284.776987 -1291.888546 -1188.584250
21452    gdb_21453                  c1nc(on1)NC=N       6.13458    1.545800    1.234680   4.2460   60.27 -0.2479 -0.0263  0.2215   894.7681  0.085999 -410.838563 -410.831980 -410.831036 -410.869964  23.166 -1190.467404 -1197.001028 -1203.519591 -1108.924492
21453    gdb_21454                 c1c[nH]nc1NC=N       5.92279    1.455090    1.168110   1.2650   67.34 -0.2036  0.0171  0.2207   958.8304  0.110728 -374.925730 -374.918845 -374.917901 -374.957066  25.587 -1381.498714 -1389.620563 -1397.325119 -1286.800076
21454    gdb_21455               c1[nH]nc(n1)NC=N       6.17555    1.473100    1.189390   1.7956   63.25 -0.2166  0.0079  0.2244   935.3776  0.098978 -390.983282 -390.976499 -390.975555 -391.014862  24.342 -1269.008941 -1276.305615 -1283.417175 -1180.840789
21455    gdb_21456               c1c(n[nH]n1)NC=N       6.00177    1.483130    1.189250   2.7720   62.94 -0.2197 -0.0034  0.2163   928.6425  0.099249 -390.966483 -390.959784 -390.958839 -390.997704  24.321 -1258.467417 -1265.816802 -1272.927734 -1170.073989
21456    gdb_21457               C(=N)Nc1n[nH]nn1       6.30241    1.480570    1.198920   4.1285   59.75 -0.2352 -0.0248  0.2104   913.6830  0.086606 -406.997871 -406.991156 -406.990212 -407.029940  23.399 -1129.559498 -1136.009663 -1142.528227 -1048.075572
21457    gdb_21458                    c1conc1NC=N       5.99294    1.454340    1.170330   2.2797   63.11 -0.2316 -0.0117  0.2198   941.8885  0.097733 -394.776004 -394.769362 -394.768418 -394.807251  24.297 -1299.815240 -1307.201021 -1314.312580 -1211.798318
21458    gdb_21459                  c1nc(no1)NC=N       6.24485    1.481160    1.197200   3.4125   59.19 -0.2434 -0.0234  0.2200   916.1295  0.085827 -410.835501 -410.828917 -410.827973 -410.866816  23.309 -1188.545972 -1195.078968 -1201.597531 -1106.949094
21459    gdb_21460                  c1c(non1)NC=N       5.96304    1.486150    1.189650   4.9053   59.20 -0.2488 -0.0416  0.2072   914.1899  0.085554 -410.799378 -410.792859 -410.791915 -410.830552  23.431 -1165.878464 -1172.452248 -1178.970812 -1084.193107
21460    gdb_21461                  C(=N)Nc1nnon1       6.38673    1.479090    1.200960   4.7118   55.99 -0.2611 -0.0667  0.1944   898.2312  0.072809 -426.837224 -426.830677 -426.829732 -426.868581  22.859 -1041.022998 -1046.690032 -1052.614972  -965.829850
21461    gdb_21462                  N=COC1=CC=NN1       7.99617    1.211920    1.069500   2.1910   62.96 -0.2376 -0.0051  0.2325  1026.7422  0.097423 -394.787899 -394.781054 -394.780110 -394.819661  24.403 -1307.279460 -1314.537856 -1321.649416 -1219.585704
21462    gdb_21463                  N=COC1=CC=NO1       8.02703    1.273380    1.101760   0.8459   60.97 -0.2487 -0.0254  0.2233   987.3069  0.084125 -414.641065 -414.634297 -414.633353 -414.673303  23.434 -1227.410742 -1233.828904 -1240.347467 -1146.753245
21463    gdb_21464                  N=COC1=CN=NO1       9.70052    0.964010    0.876870   0.8565   63.65 -0.2604 -0.0806  0.1797  1177.0628  0.070114 -430.719375 -430.711636 -430.710692 -430.752268  25.699 -1127.946800 -1132.866471 -1138.792038 -1054.077696
21464    gdb_21465                  N=COC1=CNN=C1       7.78532    1.194650    1.061070   2.8366   62.66 -0.2373  0.0048  0.2421  1034.5556  0.097482 -394.784066 -394.777225 -394.776281 -394.815930  24.367 -1304.874218 -1312.135124 -1319.246684 -1217.244468
21465    gdb_21466                  N=COC1=CNN=N1       8.27785    1.244310    1.081710   3.2421   59.72 -0.2427 -0.0179  0.2248   997.4713  0.085371 -410.826177 -410.819368 -410.818423 -410.860838  23.354 -1182.695078 -1189.086884 -1195.604820 -1103.197845
21466    gdb_21467                  N=COC1=CON=C1       7.93077    1.189230    1.054720   2.6000   58.91 -0.2580 -0.0277  0.2303  1022.8925  0.084158 -414.631029 -414.624376 -414.623431 -414.662769  23.342 -1221.113061 -1227.603387 -1234.121323 -1140.143065
21467    gdb_21468                  N=COC1=CON=N1       8.24274    1.238080    1.083590   1.2604   56.19 -0.2631 -0.0570  0.2061   983.4157  0.071752 -430.676628 -430.669994 -430.669050 -430.708584  22.729 -1101.122673 -1106.735741 -1112.661308 -1026.665592
21468    gdb_21469                  N=COC1=NC=NO1       8.38432    1.305620    1.129710   1.9834   55.94 -0.2806 -0.0398  0.2407   952.2012  0.072696 -430.705077 -430.698457 -430.697513 -430.737769  22.171 -1118.974676 -1124.596529 -1130.522097 -1044.979443
21469    gdb_21470                  N=COC1=NNC=C1       7.90756    1.247530    1.082950   4.5342   63.11 -0.2353  0.0038  0.2391  1015.5345  0.097488 -394.793283 -394.786392 -394.785448 -394.825177  24.512 -1310.657968 -1317.887499 -1324.999059 -1223.047044
21470    gdb_21471                  N=COC1=NNC=N1       8.21766    1.281380    1.113240   5.4837   58.66 -0.2524 -0.0103  0.2420   978.2787  0.086132 -410.854897 -410.848251 -410.847307 -410.886648  23.069 -1200.717136 -1207.211227 -1213.729790 -1119.393852
21471    gdb_21472                  N=COC1=NNN=C1       8.34667    1.239620    1.083910   2.8862   59.03 -0.2519 -0.0205  0.2314   996.5791  0.085947 -410.831592 -410.824865 -410.823920 -410.863533  23.235 -1186.093039 -1192.536301 -1199.054237 -1104.888982
21472    gdb_21473                  N=COC1=NNN=N1       8.57330    1.280250    1.113910   2.3391   55.27 -0.2723 -0.0428  0.2296   959.8762  0.073900 -426.870571 -426.864033 -426.863089 -426.902635  22.047 -1061.948541 -1067.621222 -1073.546790  -987.199041
21473    gdb_21474                  N=COC1=NOC=C1       8.09442    1.243830    1.080220   2.0192   59.39 -0.2663 -0.0257  0.2407  1001.5630  0.084348 -414.641774 -414.635074 -414.634130 -414.673790  23.316 -1227.855645 -1234.316478 -1240.835042 -1147.058842
21474    gdb_21475                  N=COC1=NOC=N1       8.42396    1.275070    1.109990   2.4168   54.95 -0.2813 -0.0419  0.2394   965.2928  0.072930 -430.704840 -430.698338 -430.697394 -430.736682  22.031 -1118.825957 -1124.521856 -1130.447423 -1044.297340
21475    gdb_21476                  N=COC1=NON=C1       8.45004    1.230970    1.074450   1.2087   55.70 -0.2834 -0.0590  0.2244   988.5115  0.072037 -430.662493 -430.655840 -430.654896 -430.695118  22.478 -1092.252833 -1097.853978 -1103.779546 -1018.215556
21476    gdb_21477                  N=COC1=NON=N1       8.64802    1.263830    1.104600   2.8377   52.04 -0.3004 -0.0862  0.2142   953.5751  0.059687 -446.703838 -446.697327 -446.696383 -446.735896  21.722  -969.593021  -974.394093  -979.726664  -901.577321
21477    gdb_21478                  c1cnoc1C(=N)N       5.14102    1.658500    1.254950   1.7939   63.47 -0.2435 -0.0439  0.1996   892.1263  0.097157 -394.783030 -394.776183 -394.775239 -394.814300  25.416 -1304.224118 -1311.481260 -1318.592819 -1216.221629
21478    gdb_21479        NC(=[NH2+])C1=CN=N[N-]1       5.13113    1.644590    1.247580  10.3832   66.62 -0.2315 -0.0501  0.1814   889.9875  0.097468 -390.960036 -390.952824 -390.951880 -390.991435  26.478 -1254.421866 -1261.449340 -1268.560899 -1166.140135
21479    gdb_21480                c1c(onn1)C(=N)N       5.27356    1.647480    1.256080   4.1162   59.86 -0.2558 -0.0639  0.1919   874.6662  0.084368 -410.823334 -410.816428 -410.815484 -410.854701  25.154 -1180.911070 -1187.242008 -1193.760571 -1099.346822
21480    gdb_21481             c1c(nn[nH]1)C(=N)N       5.17101    1.641520    1.247250   1.1871   62.26 -0.2319 -0.0114  0.2205   892.9272  0.098527 -390.972628 -390.965864 -390.964919 -391.003692  25.239 -1262.323460 -1269.632057 -1276.742989 -1173.831513
21481    gdb_21482                c1c(con1)C(=N)N       5.11128    1.556170    1.202890   4.7247   62.03 -0.2500 -0.0296  0.2203   920.7738  0.097449 -394.778933 -394.772177 -394.771233 -394.810224  25.081 -1301.653214 -1308.967459 -1316.079018 -1213.663902
21482    gdb_21483                c1c(nno1)C(=N)N       5.18542    1.613570    1.232720   0.8474   58.25 -0.2433 -0.0588  0.1845   885.8219  0.084646 -410.822770 -410.815935 -410.814991 -410.854254  24.976 -1180.557155 -1186.932646 -1193.451209 -1099.066326
21483    gdb_21484        NC(=[NH2+])C1=NC=N[N-]1       5.07996    1.735070    1.293950   8.2732   66.84 -0.2219 -0.0450  0.1770   865.8633  0.098227 -390.989717 -390.982503 -390.981559 -391.021238  26.036 -1273.046961 -1280.073179 -1287.184739 -1184.841786
21484    gdb_21485                c1nc(on1)C(=N)N       5.25134    1.709320    1.291320   4.1142   58.59 -0.2579 -0.0591  0.1988   859.7527  0.085649 -410.843598 -410.836931 -410.835987 -410.874752  24.203 -1193.626912 -1200.107825 -1206.626388 -1111.929005
21485    gdb_21486             c1[nH]nc(n1)C(=N)N       5.16381    1.688330    1.275040   3.6340   61.83 -0.2288 -0.0154  0.2135   880.8967  0.099029 -390.991615 -390.984918 -390.983974 -391.022712  24.961 -1274.237973 -1281.588614 -1288.700173 -1185.766734
21486    gdb_21487             c1c(n[nH]n1)C(=N)N       5.21899    1.619780    1.238420   2.8286   61.39 -0.2335 -0.0297  0.2038   895.8695  0.099147 -390.974725 -390.967926 -390.966982 -391.006195  25.061 -1263.639346 -1270.925981 -1278.037540 -1175.402168
21487    gdb_21488             c1(n[nH]nn1)C(=N)N       5.28872    1.689880    1.282680   1.1237   58.09 -0.2443 -0.0397  0.2046   861.3532  0.086707 -407.009417 -407.002806 -407.001862 -407.040507  24.083 -1136.804717 -1143.320143 -1149.838706 -1054.706460
21488    gdb_21489                  c1conc1C(=N)N       5.14024    1.615540    1.233550   2.1607   61.44 -0.2381 -0.0397  0.1984   901.6794  0.097345 -394.782318 -394.775483 -394.774539 -394.813879  25.368 -1303.777332 -1311.042004 -1318.153563 -1215.957447
21489    gdb_21490                c1nc(no1)C(=N)N       5.23063    1.679200    1.273480   4.1585   57.62 -0.2462 -0.0477  0.1985   867.7654  0.085587 -410.840554 -410.833918 -410.832974 -410.871750  24.213 -1191.716775 -1198.217140 -1204.735704 -1110.045223
21490    gdb_21491                c1c(non1)C(=N)N       5.22802    1.611450    1.233620   0.9433   57.90 -0.2524 -0.0685  0.1839   885.6332  0.085070 -410.804788 -410.798016 -410.797072 -410.836353  24.586 -1169.273288 -1175.688312 -1182.206876 -1087.833287
21491    gdb_21492                c1(nnon1)C(=N)N       5.27601    1.672010    1.270450   2.1111   54.66 -0.2601 -0.0909  0.1692   852.5959  0.072729 -426.847783 -426.841125 -426.840181 -426.878966  23.915 -1047.648866 -1053.246246 -1059.171814  -972.346531
21492    gdb_21493                C(=N)(N)n1nnnn1       5.37728    1.801580    1.350870   3.2496   54.16 -0.2773 -0.0818  0.1956   810.2338  0.073172 -423.029459 -423.022884 -423.021940 -423.060564  23.398 -1000.777081 -1006.425917 -1012.351485  -925.065610
21493    gdb_21494               c1cn[nH]c1C(=O)N       5.19021    1.586130    1.236060   2.9748   61.89 -0.2544 -0.0350  0.2194   902.4177  0.098614 -394.833051 -394.826323 -394.825379 -394.864218  24.917 -1335.612746 -1342.944561 -1350.056121 -1247.545623
21494    gdb_21495                  c1cnoc1C(=O)N       5.26323    1.640220    1.250520   0.8550   58.13 -0.2687 -0.0545  0.2142   876.8342  0.084852 -414.687288 -414.680430 -414.679486 -414.718712  24.519 -1256.416090 -1262.777776 -1269.296340 -1175.247801
21495    gdb_21496                c1c(onn1)C(=O)N       5.40626    1.627460    1.250900   2.8216   54.55 -0.2819 -0.0754  0.2065   860.0396  0.072198 -430.726572 -430.719736 -430.718792 -430.758000  24.135 -1132.462982 -1137.949293 -1143.874861 -1057.674577
21496    gdb_21497             c1c(cn[nH]1)C(=O)N       5.22536    1.550860    1.198310   1.7138   60.74 -0.2465 -0.0095  0.2370   917.6438  0.098477 -394.836608 -394.829719 -394.828774 -394.868100  25.245 -1337.844795 -1345.075582 -1352.186514 -1249.981613
21497    gdb_21498                c1c(con1)C(=O)N       5.24777    1.541170    1.198200   4.2061   56.83 -0.2663 -0.0409  0.2254   905.3610  0.085041 -414.682896 -414.676145 -414.675201 -414.714405  24.337 -1253.660071 -1260.088900 -1266.607464 -1172.545120
21498    gdb_21499                c1c(nno1)C(=O)N       5.26732    1.617210    1.237320   1.2406   53.76 -0.2699 -0.0578  0.2121   867.2124  0.072345 -430.729561 -430.722767 -430.721823 -430.760861  24.070 -1134.338607 -1139.851273 -1145.776841 -1059.469880
21499    gdb_21500                c1nc(on1)C(=O)N       5.38916    1.689240    1.286110   4.1427   53.25 -0.2798 -0.0698  0.2100   845.4789  0.073410 -430.746293 -430.739665 -430.738720 -430.777603  23.260 -1144.838087 -1150.454920 -1156.379860 -1069.975636
21500    gdb_21501               c1c[nH]nc1C(=O)N       5.16763    1.626830    1.237310   4.3567   60.87 -0.2437 -0.0140  0.2297   896.9774  0.098118 -394.840773 -394.833701 -394.832756 -394.872438  25.554 -1340.458370 -1347.574322 -1354.685254 -1252.703747
21501    gdb_21502             c1c(n[nH]n1)C(=O)N       5.31921    1.621870    1.242900   3.6699   56.71 -0.2580 -0.0338  0.2242   877.5158  0.086652 -410.880319 -410.873457 -410.872513 -410.911783  24.276 -1216.669670 -1223.028219 -1229.546782 -1135.166291
21502    gdb_21503                  c1conc1C(=O)N       5.23991    1.618220    1.236390   1.2519   56.69 -0.2637 -0.0443  0.2195   883.5053  0.084959 -414.687636 -414.680819 -414.679875 -414.719067  24.486 -1256.634463 -1263.021877 -1269.540441 -1175.470567
21503    gdb_21504                c1nc(no1)C(=O)N       5.36750    1.658860    1.267220   2.8504   52.41 -0.2691 -0.0582  0.2109   853.8561  0.073218 -430.744395 -430.737672 -430.736728 -430.776036  23.418 -1143.647075 -1149.204295 -1155.129862 -1068.992329
21504    gdb_21505                c1c(non1)C(=O)N       5.32554    1.612540    1.237760   2.3574   53.03 -0.2801 -0.0717  0.2084   867.6568  0.072788 -430.710071 -430.703379 -430.702435 -430.741420  23.615 -1122.108456 -1127.685129 -1133.610696 -1047.270478
21505    gdb_21506                c1(nnon1)C(=O)N       5.38989    1.657310    1.267550   3.8820   49.65 -0.2867 -0.0934  0.1933   839.7608  0.059976 -446.746530 -446.739811 -446.738866 -446.778053  23.253  -996.382636 -1001.053185 -1006.385129  -928.031218
21506    gdb_21507                c1cnn(c1)C(=O)N       5.13792    1.769570    1.316240   1.7786   61.35 -0.2571 -0.0208  0.2363   854.7929  0.097930 -394.845381 -394.838574 -394.837630 -394.876643  24.847 -1343.349932 -1350.632174 -1357.743733 -1255.342422
21507    gdb_21508                c1cn(nn1)C(=O)N       5.28769    1.764100    1.322780   1.1534   56.96 -0.2737 -0.0430  0.2307   835.5860  0.085755 -410.877814 -410.871173 -410.870228 -410.908923  23.941 -1215.097760 -1221.594988 -1228.112924 -1133.371615
21508    gdb_21509                c1ncn(n1)C(=O)N       5.29682    1.766350    1.324630   2.8587   56.46 -0.2821 -0.0362  0.2459   833.7777  0.086565 -410.904105 -410.897503 -410.896559 -410.935180  23.597 -1231.595599 -1238.117300 -1244.635864 -1149.848119
21509    gdb_21510                  c1nncn1C(=O)N       5.31960    1.686290    1.289410   5.5280   55.97 -0.2679 -0.0383  0.2296   852.0498  0.085969 -410.884933 -410.878307 -410.877363 -410.916156  23.905 -1219.564997 -1226.071637 -1232.590201 -1137.910388
21510    gdb_21511                  c1nnnn1C(=O)N       5.39734    1.759350    1.326850   3.8447   52.63 -0.2980 -0.0585  0.2395   818.0904  0.073674 -426.916210 -426.909690 -426.908746 -426.947254  23.020 -1090.587424 -1096.271401 -1102.196968 -1015.197865
21511    gdb_21512                c1cnn(n1)C(=O)N       5.24034    1.807060    1.343700   3.7806   57.85 -0.2826 -0.0418  0.2408   829.2240  0.085981 -410.878246 -410.871528 -410.870584 -410.909643  23.848 -1215.368844 -1221.817754 -1228.336317 -1133.823422
21512    gdb_21513                c1nnn(n1)C(=O)N       5.39898    1.799030    1.349390   2.2919   53.36 -0.2944 -0.0644  0.2299   810.8802  0.073841 -426.913885 -426.907332 -426.906388 -426.945111  22.932 -1089.128466 -1094.791734 -1100.717302 -1013.853114
21513    gdb_21514                C(=O)(N)n1nnnn1       5.50278    1.789730    1.350490   4.9426   49.57 -0.3148 -0.0844  0.2303   796.0292  0.060895 -442.931781 -442.925301 -442.924357 -442.962960  22.373  -951.754195  -956.574092  -961.906664  -882.826724
21514    gdb_21515                 C#Cc1cn[nH]c1N       3.72144    1.908750    1.264130   3.3775   69.47 -0.2042  0.0185  0.2227   887.4461  0.096973 -357.633152 -357.625856 -357.624912 -357.664380  27.447 -1346.850177 -1353.826195 -1360.937754 -1259.077356
21515    gdb_21516             c1c(c([nH]n1)N)C#N       3.71146    1.934800    1.273760   5.1793   63.36 -0.2311 -0.0011  0.2300   861.0743  0.086911 -373.740541 -373.733682 -373.732737 -373.771558  25.157 -1265.633570 -1271.994628 -1278.512564 -1184.105718
21516    gdb_21517                    C#Cc1cnoc1N       3.79983    1.901410    1.268300   3.3907   66.09 -0.2135  0.0003  0.2138   872.6626  0.083714 -377.489699 -377.482630 -377.481686 -377.520749  26.581 -1269.103067 -1275.332976 -1281.851540 -1187.956113
21517    gdb_21518                c1c(c(on1)N)C#N       3.79089    1.926580    1.278030   3.2225   60.14 -0.2428 -0.0186  0.2242   846.2325  0.073519 -393.595609 -393.588906 -393.587962 -393.626505  24.411 -1186.958374 -1192.528771 -1198.454339 -1112.092158
21518    gdb_21519             c1c(c([nH]n1)N)C=O       3.49468    1.881410    1.224620   5.9431   64.00 -0.2283 -0.0285  0.1997   900.4481  0.097315 -394.811876 -394.804731 -394.803786 -394.843206  26.021 -1322.325243 -1329.395387 -1336.506319 -1234.360404
21519    gdb_21520                c1c(c(on1)N)C=O       3.61728    1.862820    1.230250   4.6408   60.64 -0.2413 -0.0397  0.2016   884.3048  0.084028 -414.669025 -414.662072 -414.661128 -414.700200  25.191 -1244.955893 -1251.257966 -1257.776530 -1163.631354
21520    gdb_21521                NC1=C(C=O)N=NO1       2.99104    1.862870    1.151150   3.2829   60.04 -0.2624 -0.0805  0.1819   925.5421  0.070160 -430.737425 -430.729433 -430.728489 -430.770362  26.976 -1139.273337 -1144.034248 -1149.959816 -1065.431843
21521    gdb_21522              c1c(c([nH]n1)N)CO       3.56302    1.836550    1.274500   2.5225   63.54 -0.2007  0.0355  0.2362   911.5074  0.121612 -395.991304 -395.983793 -395.982849 -396.022967  28.107 -1434.575308 -1443.192889 -1451.490440 -1333.448467
21522    gdb_21523                 c1c(c(on1)N)CO       3.67894    1.846510    1.269650   2.7444   60.24 -0.2120  0.0103  0.2223   895.5735  0.108189 -415.848050 -415.840671 -415.839726 -415.879737  27.305 -1356.953072 -1364.764932 -1372.468860 -1262.578856
21523    gdb_21524              C(c1c([nH]nn1)N)O       3.53946    1.904600    1.297800   4.4450   60.07 -0.2153  0.0129  0.2282   884.2355  0.109337 -412.029119 -412.021764 -412.020820 -412.060712  27.213 -1309.700389 -1317.526682 -1325.231237 -1214.906997
21524    gdb_21525                 C(c1c(onn1)N)O       3.55333    1.912720    1.305530   3.7915   57.71 -0.2267 -0.0183  0.2084   868.0054  0.095380 -431.894337 -431.886896 -431.885952 -431.926004  27.165 -1237.394410 -1244.278183 -1251.389743 -1149.385017
21525    gdb_21526              c1c(c([nH]n1)CO)N       3.29310    1.833430    1.204180   3.6311   64.28 -0.1919  0.0273  0.2193   950.6802  0.120725 -395.983516 -395.975537 -395.974593 -396.016242  28.554 -1429.688268 -1438.012175 -1446.309726 -1329.228469
21526    gdb_21527              C(c1c(nn[nH]1)N)O       3.52602    1.797770    1.212860   5.1609   60.51 -0.2077  0.0079  0.2156   929.8918  0.108809 -412.026623 -412.018893 -412.017949 -412.059228  27.377 -1308.134127 -1315.725103 -1323.429659 -1213.975774
21527    gdb_21528                 c1c(c(on1)CO)N       3.44417    1.898010    1.281470   2.9722   60.49 -0.2121 -0.0099  0.2023   895.5302  0.108377 -415.838434 -415.831079 -415.830134 -415.870170  27.058 -1350.918945 -1358.745865 -1366.449793 -1256.575477
21528    gdb_21529                 C(c1c(nno1)N)O       3.52148    1.920770    1.300150   3.5621   57.17 -0.2224 -0.0355  0.1868   870.8778  0.095868 -431.884407 -431.877105 -431.876161 -431.916170  26.489 -1231.163245 -1238.134243 -1245.245802 -1143.214094
21529    gdb_21530              c1(c([nH]nc1O)N)N       3.37550    2.050210    1.287190   1.6454   60.17 -0.1973  0.0470  0.2442   881.3912  0.109518 -412.049650 -412.041800 -412.040856 -412.081245  29.243 -1322.583777 -1330.099452 -1337.804007 -1227.791640
21530    gdb_21531                 c1(c(onc1O)N)N       3.39242    2.079230    1.299400   2.4039   57.10 -0.2087  0.0277  0.2364   862.8741  0.096757 -431.907480 -431.900059 -431.899115 -431.938728  27.876 -1245.641761 -1252.538084 -1259.649644 -1157.369442
21531    gdb_21532               C#Cc1c([nH]nn1)N       3.71418    1.971460    1.290170   5.6040   66.12 -0.2167  0.0028  0.2195   860.6454  0.084703 -373.666417 -373.659338 -373.658393 -373.697488  26.420 -1219.120093 -1225.343099 -1231.861035 -1137.626126
21532    gdb_21533             C(#N)c1c([nH]nn1)N       3.70874    1.998070    1.300240   7.2250   60.08 -0.2461 -0.0181  0.2280   834.7801  0.074412 -389.771391 -389.764697 -389.763752 -389.802265  24.334 -1136.388051 -1141.963469 -1147.888409 -1061.147839
21533    gdb_21534                NC1=C(N=NO1)C#C       2.44947    2.246680    1.171900   3.8542   66.79 -0.2276 -0.0706  0.1571   917.7645  0.069302 -393.555771 -393.547325 -393.546381 -393.588958  28.848 -1161.959670 -1166.436320 -1172.361887 -1088.531077
21534    gdb_21535                NC1=C(N=NO1)C#N       2.44191    2.287320    1.181040   1.4005   60.76 -0.2641 -0.0954  0.1687   892.6220  0.059192 -409.658159 -409.650174 -409.649230 -409.691054  26.542 -1077.604890 -1081.481641 -1086.814213 -1010.370439
21535    gdb_21536               C#Cc1c(cn[nH]1)N       3.57947    1.956250    1.266830   2.1543   71.33 -0.1991 -0.0114  0.1877   886.8365  0.096945 -357.628388 -357.621085 -357.620141 -357.659634  27.472 -1343.860724 -1350.832349 -1357.943909 -1256.099198
21536    gdb_21537             c1c(c([nH]n1)C#N)N       3.57171    1.980360    1.275560   2.7811   65.09 -0.2235 -0.0338  0.1897   861.4528  0.086755 -373.732636 -373.725747 -373.724803 -373.763669  25.283 -1260.673111 -1267.015345 -1273.533908 -1179.155299
21537    gdb_21538             c1c(c([nH]n1)C=O)N       3.44864    1.944350    1.244770   3.5885   65.76 -0.2201 -0.0539  0.1662   890.6155  0.097583 -394.809795 -394.802748 -394.801804 -394.841013  25.817 -1321.019397 -1328.151036 -1335.262596 -1232.984276
21538    gdb_21539               C#Cc1c(nn[nH]1)N       3.72727    1.946740    1.280380   3.5467   67.71 -0.2117 -0.0278  0.1839   865.5200  0.084986 -373.670059 -373.663032 -373.662087 -373.701084  26.319 -1221.405480 -1227.661118 -1234.179054 -1139.882649
21539    gdb_21540             C(#N)c1c(nn[nH]1)N       3.72253    1.968920    1.289020   1.1074   61.59 -0.2384 -0.0511  0.1873   840.1996  0.074698 -389.772759 -389.766121 -389.765177 -389.803591  24.201 -1137.246483 -1142.857041 -1148.782609 -1061.979916
21540    gdb_21541             C(=O)c1c(nn[nH]1)N       3.67907    1.907150    1.257340   2.8172   61.81 -0.2364 -0.0675  0.1688   869.2942  0.085555 -410.850968 -410.844136 -410.843192 -410.882046  24.734 -1198.251653 -1204.629027 -1211.147591 -1116.506056
21541    gdb_21542              c1(c([nH]nc1O)N)O       3.46079    2.042770    1.290210   1.0326   56.58 -0.1939  0.0378  0.2318   863.6968  0.096046 -431.923948 -431.915761 -431.914816 -431.956241  29.073 -1255.975579 -1262.391231 -1269.502163 -1168.359007
21542    gdb_21543              c1(c([nH]nc1O)O)N       3.39492    2.068850    1.294280   0.9644   55.69 -0.2087  0.0522  0.2609   858.8177  0.097353 -431.929307 -431.921865 -431.920920 -431.960561  27.817 -1259.338399 -1266.221546 -1273.332478 -1171.069846
21543    gdb_21544                  C#Cc1c(cno1)N       3.58831    1.987160    1.280780   4.0659   68.27 -0.2154 -0.0367  0.1786   868.1289  0.083860 -377.476913 -377.469891 -377.468947 -377.507994  26.201 -1261.079737 -1267.339139 -1273.857703 -1179.952236
21544    gdb_21545                c1c(c(on1)C#N)N       3.58703    2.010290    1.289730   5.2248   61.82 -0.2429 -0.0601  0.1828   843.1489  0.073552 -393.578460 -393.571822 -393.570878 -393.609334  24.145 -1176.197222 -1181.808407 -1187.733975 -1101.317201
21545    gdb_21546                c1c(c(on1)C=O)N       3.46861    1.954900    1.251500   6.2517   62.33 -0.2400 -0.0712  0.1688   876.3501  0.084090 -414.652340 -414.645436 -414.644492 -414.683520  24.946 -1234.485906 -1240.818726 -1247.337290 -1153.164504
21546    gdb_21547                  C#Cc1c(nno1)N       3.74454    1.975740    1.294790   4.3073   64.97 -0.2262 -0.0579  0.1683   846.7869  0.071603 -393.522310 -393.515427 -393.514483 -393.553279  25.440 -1140.962592 -1146.420037 -1152.345605 -1066.142184
21547    gdb_21548                C(#N)c1c(nno1)N       3.74460    1.997070    1.303510   3.7649   58.62 -0.2549 -0.0822  0.1727   822.0080  0.061179 -409.622095 -409.615566 -409.614622 -409.652874  23.477 -1054.974406 -1059.764810 -1065.097381  -986.412145
21548    gdb_21549                C(=O)c1c(nno1)N       3.69705    1.917040    1.263450   5.2281   58.76 -0.2525 -0.0886  0.1639   855.5094  0.071783 -430.697066 -430.690264 -430.689320 -430.728196  24.215 -1113.947702 -1119.455348 -1125.380916 -1038.972299
21549    gdb_21550               c1c(c2n(n1)CC2)N       4.04244    2.066990    1.394860   3.0250   69.16 -0.1901  0.0367  0.2268   855.9498  0.121884 -358.816930 -358.809963 -358.809019 -358.848557  25.557 -1461.829906 -1470.789480 -1479.087031 -1360.936499
21550    gdb_21551                 C1Cn2c1c(nn2)N       4.30024    2.052800    1.417900   4.7079   65.40 -0.2062  0.0137  0.2198   832.1955  0.110094 -374.858463 -374.851887 -374.850943 -374.889211  24.505 -1339.288066 -1347.603815 -1355.308371 -1244.220453
21551    gdb_21552                NC1=CC(=N)C=NN1       3.94691    1.894340    1.282860   4.6319   71.17 -0.1979 -0.0253  0.1726   889.0803  0.110363 -374.908571 -374.901680 -374.900736 -374.939381  26.598 -1370.731287 -1378.849371 -1386.553927 -1275.702579
21552    gdb_21553                NC1=CC(=N)C=NO1       4.05476    1.904130    1.296860   2.7933   67.54 -0.2155 -0.0462  0.1693   868.7335  0.096789 -394.760076 -394.753316 -394.752372 -394.790849  25.847 -1289.820277 -1297.132012 -1304.243571 -1201.505915
21553    gdb_21554                NC1=CC(=N)N=NN1       4.12410    1.908260    1.307640   6.2463   67.64 -0.2112 -0.0490  0.1622   862.1809  0.097603 -390.935539 -390.928645 -390.927701 -390.966601  26.039 -1239.049778 -1246.276800 -1253.388359 -1150.556577
21554    gdb_21555                NC1=CC(=N)N=NO1       2.25359    1.373940    0.904550   3.3081   59.62 -0.2449 -0.0175  0.2274  1184.4161  0.078175 -410.897537 -410.887073 -410.886129 -410.937138  31.704 -1227.474120 -1231.572381 -1238.090945 -1151.076782
21555    gdb_21556                NC1=CC(=N)NN=C1       3.93272    1.896620    1.280770   3.4017   70.84 -0.1965 -0.0372  0.1593   890.1869  0.110247 -374.915812 -374.909000 -374.908056 -374.946484  26.691 -1375.275080 -1383.442737 -1391.147292 -1280.159776
21556    gdb_21557                NC1=CC(=N)NN=N1       4.15564    1.914720    1.311620   1.6512   67.37 -0.2121 -0.0579  0.1542   859.8520  0.097886 -390.947071 -390.940375 -390.939431 -390.977691  25.881 -1246.286212 -1253.637480 -1260.749040 -1157.515652
21557    gdb_21558                NC1=CC(=N)ON=C1       4.00449    1.901430    1.290370   5.2427   67.27 -0.2171 -0.0580  0.1592   872.3849  0.096585 -394.764553 -394.757763 -394.756819 -394.795364  26.025 -1292.629634 -1299.922544 -1307.034104 -1204.339118
21558    gdb_21559                NC1=CC(=N)ON=N1       4.21403    1.916150    1.317990   4.1494   64.11 -0.2294 -0.0827  0.1467   844.6054  0.083857 -410.801075 -410.794274 -410.793330 -410.831947  25.661 -1166.943347 -1173.340174 -1179.858737 -1085.068483
21559    gdb_21560               C#Cc1cc([nH]n1)N       7.25433    1.293400    1.099950   3.9683   70.35 -0.2125  0.0019  0.2144  1005.4811  0.096745 -357.628001 -357.620666 -357.619722 -357.659308  27.447 -1343.617878 -1350.569423 -1357.680982 -1255.894630
21560    gdb_21561               c1c(n[nH]c1N)C#N       7.26556    1.301280    1.105640   7.5481   64.18 -0.2338 -0.0218  0.2120   976.8262  0.086597 -373.733948 -373.727036 -373.726092 -373.765018  25.214 -1261.496403 -1267.824204 -1274.342767 -1180.001809
21561    gdb_21562                  C#Cc1cc(on1)N       7.64743    1.301220    1.113050   3.9574   66.61 -0.2245 -0.0223  0.2022   982.5967  0.083698 -377.483524 -377.476499 -377.475555 -377.514499  26.405 -1265.228199 -1271.485719 -1278.004282 -1184.034182
21562    gdb_21563                  c1c(noc1N)C#N       7.65776    1.308830    1.118680   6.7373   60.71 -0.2450 -0.0476  0.1974   954.5444  0.073293 -393.586250 -393.579575 -393.578631 -393.617036  24.414 -1181.085517 -1186.673485 -1192.599052 -1106.150275
21563    gdb_21564               c1c(=O)cn[nH]c1N       3.96952    1.896890    1.285780   6.4501   64.76 -0.2187 -0.0318  0.1869   868.6108  0.098105 -394.807898 -394.801170 -394.800226 -394.838588  25.675 -1319.829012 -1327.160827 -1334.272387 -1231.462567
21564    gdb_21565                  c1c(=O)cnoc1N       4.06459    1.909940    1.300230   4.7636   61.40 -0.2377 -0.0537  0.1839   848.2871  0.084306 -414.658122 -414.651466 -414.650522 -414.688817  25.100 -1238.114163 -1244.602606 -1251.121169 -1156.488419
21565    gdb_21566               c1c([nH]nnc1=O)N       4.11059    1.916310    1.308940   8.2903   61.30 -0.2271 -0.0544  0.1727   843.4355  0.085062 -410.832668 -410.825890 -410.824946 -410.863628  25.303 -1186.768239 -1193.179498 -1199.698062 -1104.948595
21566    gdb_21567                NC1=CC(=O)N=NO1       2.24651    1.296540    0.849650   4.4038   53.57 -0.2537 -0.0484  0.2053  1222.6097  0.066356 -430.798123 -430.787697 -430.786753 -430.839147  30.577 -1177.361879 -1180.595433 -1186.521000 -1108.595050
21567    gdb_21568               c1c(cn[nH]c1=O)N       3.99467    1.897300    1.287290   4.9204   64.83 -0.2243 -0.0444  0.1799   867.8974  0.098371 -394.824816 -394.818241 -394.817297 -394.855319  25.436 -1330.445209 -1337.873033 -1344.984593 -1241.961420
21568    gdb_21569                NC1=CC(=O)NN=N1       4.21253    1.919940    1.319380   3.3958   61.36 -0.2381 -0.0643  0.1738   837.1311  0.085871 -410.855464 -410.848931 -410.847987 -410.886002  24.728 -1201.072934 -1207.637933 -1214.156496 -1118.988482
21569    gdb_21570                  c1c(cnoc1=O)N       4.02993    1.910510    1.296730   7.2811   61.24 -0.2439 -0.0663  0.1776   851.1007  0.084428 -414.668603 -414.661952 -414.661008 -414.699289  25.125 -1244.691084 -1251.182665 -1257.701228 -1163.059694
21570    gdb_21571                NC1=CC(=O)ON=N1       4.24449    1.929760    1.326880   6.2519   58.03 -0.2550 -0.0891  0.1659   822.0447  0.071642 -430.704396 -430.697649 -430.696705 -430.735289  24.745 -1118.547343 -1124.089502 -1130.015070 -1043.423220
21571    gdb_21572               c1c(n[nH]c1N)C=O       7.47029    1.256950    1.078080   6.6006   64.07 -0.2252 -0.0415  0.1837  1011.3657  0.097110 -394.804521 -394.797317 -394.796373 -394.836038  25.932 -1317.709914 -1324.743035 -1331.854595 -1229.862419
21572    gdb_21573                  c1c(noc1N)C=O       7.75241    1.268190    1.090830   6.3710   59.97 -0.2343 -0.0646  0.1697   988.7487  0.083700 -414.656944 -414.649902 -414.648958 -414.688346  25.263 -1237.374957 -1243.621182 -1250.139745 -1156.192863
21573    gdb_21574                c1c(n[nH]c1N)CO       5.24679    1.304280    1.079020   2.0221   64.51 -0.2042  0.0361  0.2403  1053.7847  0.120439 -395.988293 -395.980264 -395.979320 -396.021030  28.893 -1432.685878 -1440.978410 -1449.275961 -1332.232982
21574    gdb_21575                   c1c(noc1N)CO       5.48076    1.311720    1.089800   2.6936   61.18 -0.2142  0.0135  0.2277  1030.8763  0.107472 -415.846631 -415.838945 -415.838001 -415.878909  27.837 -1356.062637 -1363.681851 -1371.386407 -1262.059278
21575    gdb_21576                   c1c(cnnc1O)N       4.09468    1.875150    1.287070   4.3668   64.40 -0.2286 -0.0285  0.2001   869.8039  0.097750 -394.813393 -394.806869 -394.805925 -394.843748  25.544 -1323.277174 -1330.737001 -1337.848560 -1234.700514
21576    gdb_21577                  c1cnn(c1N)C=O       3.47419    2.098720    1.312430   5.7386   63.63 -0.2305 -0.0404  0.1901   856.2188  0.097311 -394.809012 -394.802127 -394.801182 -394.840095  25.216 -1320.528057 -1327.761353 -1334.872285 -1232.408223
21577    gdb_21578                  NC1=CC=NNC1=N       3.51435    2.314600    1.395990   1.4870   70.76 -0.1916 -0.0242  0.1675   826.0691  0.110650 -374.925213 -374.918463 -374.917519 -374.955770  26.433 -1381.174292 -1389.380855 -1397.085410 -1285.986824
21578    gdb_21579               c1cn[nH]c(=O)c1N       3.52988    2.337970    1.406950   3.0622   65.22 -0.2104 -0.0342  0.1762   806.0524  0.098785 -394.831350 -394.824821 -394.823877 -394.861766  25.141 -1334.545353 -1342.002043 -1349.113602 -1246.006971
21579    gdb_21580                  NC1=CC=NOC1=N       3.50104    2.356080    1.408420   3.9706   67.09 -0.2145 -0.0459  0.1687   808.5962  0.096657 -394.774500 -394.767530 -394.766586 -394.805725  25.967 -1298.871466 -1306.051424 -1313.162984 -1210.840739
21580    gdb_21581                  c1cnoc(=O)c1N       3.54378    2.369190    1.419990   5.6659   61.68 -0.2315 -0.0584  0.1731   789.2989  0.084482 -414.674370 -414.667554 -414.666610 -414.705481  24.967 -1248.309929 -1254.697970 -1261.216534 -1166.945229
21581    gdb_21582                c1c(cn(n1)C=O)N       7.37477    1.313290    1.116160   5.5346   65.76 -0.2189 -0.0412  0.1777   983.2255  0.097117 -394.806595 -394.799641 -394.798697 -394.837741  25.446 -1319.011368 -1326.201366 -1333.312925 -1230.931067
21582    gdb_21583                  c1c(nnn1C=O)N       7.86698    1.330130    1.139160   5.6744   61.22 -0.2304 -0.0651  0.1653   953.9673  0.084708 -410.843533 -410.836679 -410.835734 -410.874611  24.702 -1193.586124 -1199.949693 -1206.467629 -1111.840526
21583    gdb_21584                 c1c(nnc(n1)O)N       6.05196    1.643790    1.294300   4.3305   60.81 -0.2284 -0.0673  0.1611   857.1968  0.085761 -410.860843 -410.854421 -410.853477 -410.891253  24.529 -1204.448305 -1211.082957 -1217.601521 -1122.283531
21584    gdb_21585                   c1c(cnnc1O)N       4.09466    1.875150    1.287070   4.3668   64.40 -0.2286 -0.0285  0.2000   869.8051  0.097750 -394.813393 -394.806869 -394.805925 -394.843748  25.544 -1323.277174 -1330.737001 -1337.848560 -1234.700514
21585    gdb_21586                 c1c(nc(nn1)O)N       3.96699    2.052700    1.353150   6.0896   60.26 -0.2288 -0.0469  0.1819   822.6034  0.085931 -410.872163 -410.865670 -410.864726 -410.902598  24.657 -1211.551707 -1218.141806 -1224.660370 -1129.402621
21586    gdb_21587                c1c(n(nn1)C=O)N       3.50254    2.105560    1.318910   6.6687   59.48 -0.2457 -0.0625  0.1832   838.3447  0.084768 -410.839977 -410.833116 -410.832172 -410.871129  24.567 -1191.354702 -1197.713878 -1204.232442 -1109.655540
21587    gdb_21588                  NC1=CN=NNC1=N       3.57686    2.328860    1.410800   2.5298   67.29 -0.2100 -0.0425  0.1676   804.0987  0.097975 -390.949452 -390.942680 -390.941736 -390.980149  25.828 -1247.780311 -1255.083888 -1262.195448 -1159.058069
21588    gdb_21589             c1c(c(=O)[nH]nn1)N       3.58517    2.353150    1.421010   3.0296   61.84 -0.2283 -0.0527  0.1756   784.6617  0.086015 -410.853965 -410.847396 -410.846451 -410.884528  24.603 -1200.132298 -1206.674707 -1213.192643 -1118.063533
21589    gdb_21590                  NC1=CN=NOC1=N       3.53417    2.324000    1.402040   4.3611   64.91 -0.2381 -0.0685  0.1696   795.3921  0.083642 -410.810034 -410.802969 -410.802025 -410.841209  26.011 -1172.565200 -1178.796364 -1185.314928 -1090.880471
21590    gdb_21591                c1c(c(=O)onn1)N       3.55966    2.304450    1.398860   5.9677   60.07 -0.2573 -0.0799  0.1774   781.7687  0.071339 -430.708983 -430.702013 -430.701068 -430.740185  25.125 -1121.425726 -1126.827951 -1132.752891 -1046.495504
21591    gdb_21592               C#Cc1c(c[nH]n1)N       3.62959    1.978060    1.282440   3.0007   69.76 -0.2009 -0.0022  0.1987   878.7469  0.096910 -357.625686 -357.618443 -357.617498 -357.656842  27.435 -1342.165195 -1349.174470 -1356.285402 -1254.347193
21592    gdb_21593             c1c(c(n[nH]1)C#N)N       3.61346    2.004890    1.291290   6.3072   63.71 -0.2221 -0.0249  0.1971   853.7918  0.086784 -373.731409 -373.724585 -373.723641 -373.762366  25.177 -1259.903158 -1266.286179 -1272.804743 -1178.337655
21593    gdb_21594             c1c(c(n[nH]1)C=O)N       3.40701    1.938500    1.237230   6.0143   64.10 -0.2175 -0.0423  0.1752   896.1240  0.097225 -394.800170 -394.793025 -394.792081 -394.831579  25.982 -1314.979622 -1322.049766 -1329.161326 -1227.064357
21594    gdb_21595              c1c(c(n[nH]1)CO)N       3.43208    1.894220    1.294610   2.9391   63.67 -0.1939  0.0242  0.2181   904.9757  0.121444 -395.988821 -395.981281 -395.980337 -396.020463  28.374 -1433.017203 -1441.616586 -1449.914138 -1331.877185
21595    gdb_21596                  NC1=CNN=CC1=N       3.52518    2.266990    1.381140   3.4055   72.12 -0.1826 -0.0196  0.1630   832.2140  0.110792 -374.911320 -374.904632 -374.903687 -374.941774  26.418 -1372.456309 -1380.701778 -1388.405706 -1277.204208
21596    gdb_21597             c1c(c(=O)cn[nH]1)N       3.55610    2.278670    1.390220   5.1367   66.25 -0.2014 -0.0318  0.1697   812.6527  0.098675 -394.809674 -394.803179 -394.802235 -394.840024  25.270 -1320.943468 -1328.421493 -1335.533052 -1232.363670
21597    gdb_21598                  NC1=CNN=NC1=N       3.54159    2.362580    1.418210   5.1560   68.34 -0.1981 -0.0371  0.1609   801.9250  0.098182 -390.939269 -390.932620 -390.931676 -390.969790  25.792 -1241.390387 -1248.771148 -1255.882707 -1152.557703
21598    gdb_21599             c1c(c(=O)nn[nH]1)N       3.59280    2.369680    1.428850   7.0766   62.54 -0.2180 -0.0485  0.1696   782.7127  0.085838 -410.834612 -410.828123 -410.827179 -410.865065  24.746 -1187.988116 -1194.580726 -1201.099289 -1105.850326
21599    gdb_21600                  C#Cc1c(con1)N       3.64929    1.976400    1.283880   3.9773   65.28 -0.2220 -0.0339  0.1882   864.4765  0.083815 -377.472992 -377.465965 -377.465020 -377.504075  26.254 -1258.619274 -1264.875539 -1271.393475 -1177.493028
21600    gdb_21601                c1c(c(no1)C#N)N       3.63062    2.002650    1.292310   5.2876   59.58 -0.2423 -0.0591  0.1832   840.2177  0.073410 -393.574864 -393.568177 -393.567233 -393.605790  24.254 -1173.940700 -1179.521137 -1185.446705 -1099.093309
21601    gdb_21602                c1c(c(no1)C=O)N       3.76369    2.022460    1.317400   2.7945   59.50 -0.2268 -0.0716  0.1552   835.1396  0.084613 -414.655978 -414.649310 -414.648366 -414.686734  24.693 -1236.768783 -1243.249696 -1249.768260 -1155.181318
21602    gdb_21603                 c1c(c(no1)CO)N       3.45568    1.894740    1.298080   2.8540   59.70 -0.2143 -0.0066  0.2077   889.4128  0.108458 -415.839394 -415.832110 -415.831166 -415.870910  27.139 -1351.521354 -1359.392827 -1367.097382 -1257.039834
21603    gdb_21604                  NC1=CON=CC1=N       3.51782    2.269300    1.380990   1.7909   67.45 -0.2088 -0.0506  0.1582   819.4588  0.097313 -394.753796 -394.747229 -394.746285 -394.784279  25.464 -1285.879520 -1293.312364 -1300.423924 -1197.383181
21604    gdb_21605                c1c(=O)c(con1)N       3.54533    2.279840    1.389080   3.1825   61.91 -0.2258 -0.0648  0.1610   800.6802  0.084906 -414.649058 -414.642598 -414.641654 -414.679496  24.587 -1232.426421 -1239.037856 -1245.556419 -1150.639408
21605    gdb_21606                  NC1=CON=NC1=N       3.49940    2.365680    1.412920   3.3535   64.75 -0.2184 -0.0716  0.1469   792.0501  0.084171 -410.788830 -410.782166 -410.781222 -410.819473  25.403 -1159.259499 -1165.742295 -1172.260858 -1077.240935
21606    gdb_21607                c1c(c(=O)nno1)N       3.52275    2.367400    1.417400   4.9375   59.48 -0.2346 -0.0859  0.1488   775.8766  0.071286 -430.682444 -430.675757 -430.674813 -430.713165  24.915 -1104.772265 -1110.352075 -1116.277643 -1029.540211
21607    gdb_21608         NC1=[NH+]C(=N)C=N[N-]1       3.94683    2.022620    1.339020   3.4743   66.39 -0.2229 -0.0457  0.1772   845.4847  0.098412 -390.972789 -390.966169 -390.965225 -391.003392  25.445 -1262.424489 -1269.823447 -1276.935007 -1173.643260
21608    gdb_21609                NC1=NC(=N)C=NO1       4.00006    2.057500    1.359160   3.8341   61.84 -0.2451 -0.0520  0.1932   822.9959  0.085252 -410.832644 -410.825953 -410.825009 -410.863524  24.841 -1186.753178 -1193.219031 -1199.737595 -1104.883334
21609    gdb_21610                NC1=NC(=N)N=NN1       4.09140    2.056360    1.387860   6.1701   62.41 -0.2410 -0.0624  0.1785   812.8657  0.086034 -406.999579 -406.992956 -406.992012 -407.030435  24.855 -1130.631283 -1137.139179 -1143.657743 -1048.386189
21610    gdb_21611                NC1=NC(=N)N=NO1       2.41248    1.319270    0.883040   2.3363   54.63 -0.2599 -0.0178  0.2421  1184.2259  0.066608 -426.979751 -426.969080 -426.968136 -427.020372  31.067 -1130.459974 -1133.539160 -1139.464728 -1061.080068
21611    gdb_21612                NC1=NC(=N)NN=N1       4.14471    2.068750    1.379970   2.8626   62.10 -0.2339 -0.0702  0.1637   811.7272  0.086373 -407.016376 -407.009576 -407.008631 -407.047486  24.781 -1141.171552 -1147.568379 -1154.086315 -1059.085845
21612    gdb_21613                NC1=NC(=N)ON=C1       3.96330    2.053850    1.353000   5.7845   62.57 -0.2367 -0.0728  0.1639   826.8919  0.084448 -410.824178 -410.817233 -410.816289 -410.855574  25.325 -1181.440687 -1187.747153 -1194.265716 -1099.894638
21613    gdb_21614                NC1=NC(=N)ON=N1       4.17619    2.067160    1.382730   4.1380   58.89 -0.2530 -0.0963  0.1567   799.5721  0.072067 -426.861870 -426.855019 -426.854075 -426.893239  24.669 -1056.488585 -1061.964856 -1067.890424  -981.302967
21614    gdb_21615               C#Cc1nc([nH]n1)N       7.01495    1.374790    1.151190   3.9429   65.62 -0.2250 -0.0086  0.2164   956.0074  0.085398 -373.694850 -373.687840 -373.686896 -373.725789  26.164 -1236.962056 -1243.228361 -1249.746924 -1155.385259
21615    gdb_21616             C(#N)c1nc([nH]n1)N       7.04275    1.382380    1.157020   7.8542   59.59 -0.2517 -0.0339  0.2179   928.6222  0.075107 -389.798537 -389.791920 -389.790976 -389.829256  24.051 -1153.422410 -1159.046146 -1164.971714 -1078.084935
21616    gdb_21617                  C#Cc1nc(on1)N       7.43451    1.377360    1.162770   2.9842   61.54 -0.2468 -0.0326  0.2142   935.2970  0.072360 -393.552184 -393.545393 -393.544449 -393.582962  25.178 -1159.708796 -1165.223972 -1171.149540 -1084.768533
21617    gdb_21618                C(#N)c1nc(on1)N       7.45347    1.385220    1.168610   6.5020   55.73 -0.2718 -0.0592  0.2126   908.3227  0.061810 -409.652611 -409.646114 -409.645170 -409.683248  23.307 -1074.123471 -1078.933955 -1084.266526 -1005.472103
21618    gdb_21619                c1c(=O)nc(on1)N       4.02546    2.061190    1.363320   4.5358   56.00 -0.2520 -0.0655  0.1865   804.0496  0.072460 -430.726767 -430.719969 -430.719025 -430.758023  24.205 -1132.585347 -1138.095503 -1144.021071 -1057.689010
21619    gdb_21620                NC1=NC(=O)N=NO1       2.33213    1.321280    0.878040   3.7752   49.41 -0.2783 -0.0114  0.2669  1178.1274  0.055868 -446.889870 -446.879535 -446.878591 -446.930971  28.990 -1086.329776 -1088.731253 -1094.063824 -1023.988639
21620    gdb_21621             c1c(nc(=O)[nH]n1)N       3.95535    2.054150    1.352190   5.4961   60.50 -0.2467 -0.0595  0.1872   821.7220  0.086299 -410.885945 -410.879250 -410.878306 -410.916824  24.678 -1220.200036 -1226.663378 -1233.181942 -1138.329564
21621    gdb_21622             c1(nc(=O)[nH]nn1)N       4.16890    2.074390    1.385160   3.4461   56.50 -0.2531 -0.0800  0.1730   792.4216  0.074240 -426.918252 -426.911755 -426.910811 -426.948992  23.636 -1091.868798 -1097.567207 -1103.492774 -1016.288476
21622    gdb_21623                c1c(nc(=O)on1)N       3.98147    2.067720    1.360940   7.5337   56.70 -0.2659 -0.0816  0.1842   806.0977  0.072478 -430.729567 -430.722849 -430.721905 -430.760664  24.208 -1134.342372 -1139.902729 -1145.828296 -1059.346261
21623    gdb_21624                c1(nc(=O)onn1)N       4.19579    2.084280    1.392530   5.9440   53.05 -0.2741 -0.1053  0.1688   778.1407  0.060324 -446.766165 -446.759674 -446.758730 -446.797049  23.355 -1008.703775 -1013.517396 -1018.849968  -939.951379
21624    gdb_21625                C(=O)c1nc(on1)N       7.64623    1.333380    1.135960   5.6960   54.75 -0.2615 -0.0745  0.1870   942.9171  0.072412 -430.727417 -430.720599 -430.719655 -430.758587  24.105 -1132.993227 -1138.490834 -1144.416401 -1058.042925
21625    gdb_21626              C(c1nc([nH]n1)N)O       4.90137    1.442110    1.147970   4.9652   59.45 -0.2301  0.0231  0.2531   984.2676  0.109512 -412.061871 -412.054295 -412.053351 -412.094065  27.434 -1330.252564 -1337.940177 -1345.644732 -1235.836305
21626    gdb_21627                 C(c1nc(on1)N)O       5.17326    1.428090    1.157380   3.9879   56.07 -0.2506 -0.0008  0.2499   966.8680  0.096501 -431.921209 -431.913883 -431.912939 -431.953074  26.472 -1254.256832 -1261.212769 -1268.324328 -1166.371686
21627    gdb_21628                 c1c(nc(nn1)O)N       3.96699    2.052700    1.353150   6.0896   60.26 -0.2288 -0.0469  0.1819   822.6034  0.085931 -410.872163 -410.865670 -410.864726 -410.902598  24.657 -1211.551707 -1218.141806 -1224.660370 -1129.402621
21628    gdb_21629                c1nc(n(n1)C=O)N       3.69078    2.068050    1.327880   4.5387   58.77 -0.2509 -0.0520  0.1990   832.6834  0.085910 -410.876808 -410.870104 -410.869160 -410.907804  24.081 -1214.466486 -1220.924181 -1227.442745 -1132.669433
21629    gdb_21630                  NC1=NC=NNC1=N       3.51101    2.439030    1.439230   1.3003   65.74 -0.2091 -0.0353  0.1738   792.8941  0.099114 -390.985319 -390.978701 -390.977756 -391.015876  25.342 -1270.287176 -1277.687390 -1284.798322 -1181.477083
21630    gdb_21631             c1nc(c(=O)[nH]n1)N       3.51614    2.465350    1.449220   1.5375   60.33 -0.2286 -0.0468  0.1817   773.6075  0.087197 -410.889392 -410.882973 -410.882029 -410.919816  24.120 -1222.363059 -1228.999594 -1235.518158 -1140.207071
21631    gdb_21632                  NC1=NC=NOC1=N       3.48222    2.487700    1.451060   2.8703   61.78 -0.2393 -0.0602  0.1791   776.2455  0.085602 -410.834295 -410.827774 -410.826830 -410.864926  24.499 -1187.789196 -1194.361725 -1200.880289 -1105.763102
21632    gdb_21633                c1nc(c(=O)on1)N       3.51566    2.502540    1.461910   4.1573   56.55 -0.2575 -0.0745  0.1830   757.5797  0.073434 -430.732031 -430.725678 -430.724734 -430.762500  23.535 -1135.888554 -1141.677952 -1147.603519 -1060.498368
21633    gdb_21634                  c1cn(nc1N)C=O       5.20970    1.520200    1.178220   4.6964   66.24 -0.2252 -0.0356  0.1896   940.0083  0.097377 -394.817377 -394.810603 -394.809658 -394.848318  25.265 -1325.777170 -1333.080120 -1340.191052 -1237.568230
21634    gdb_21635                  c1nc(nn1C=O)N       5.71764    1.505320    1.192570   2.9017   61.22 -0.2361 -0.0514  0.1847   915.9632  0.085935 -410.880435 -410.873811 -410.872867 -410.911310  24.145 -1216.742461 -1223.250357 -1229.768920 -1134.869479
21635    gdb_21636                c1c(nn(n1)C=O)N       7.21331    1.386140    1.164000   5.0757   62.22 -0.2402 -0.0563  0.1839   937.4029  0.085671 -410.856805 -410.850138 -410.849194 -410.887674  24.209 -1201.914423 -1208.395336 -1214.913900 -1120.037677
21636    gdb_21637                C(=O)n1nc(nn1)N       7.75094    1.396620    1.184310   4.5489   57.39 -0.2555 -0.0798  0.1756   911.0504  0.073235 -426.895075 -426.888462 -426.887518 -426.925929  23.546 -1077.325021 -1082.950640 -1088.876207 -1001.816236
21637    gdb_21638                 c1c2n(nc1N)CC2       6.42444    1.631470    1.330910   2.4251   69.68 -0.1930  0.0365  0.2295   893.9267  0.121952 -358.826357 -358.819618 -358.818673 -358.857331  25.548 -1467.745434 -1476.848079 -1485.145003 -1366.442263
21638    gdb_21639                 C1Cn2c1nc(n2)N       6.57280    1.696020    1.383530   2.4950   64.80 -0.2067  0.0204  0.2271   854.7875  0.110547 -374.890717 -374.884235 -374.883290 -374.921326  24.419 -1359.527741 -1367.902477 -1375.606405 -1264.372904
21639    gdb_21640                   c1cc(nnc1N)N       5.77314    1.587500    1.248660   3.9084   69.73 -0.2001 -0.0342  0.1659   916.1572  0.109820 -374.931066 -374.924183 -374.923239 -374.961676  26.968 -1384.847102 -1392.970206 -1400.674762 -1289.692892
21640    gdb_21641                 c1c(nnc(n1)O)N       6.05196    1.643790    1.294300   4.3305   60.81 -0.2284 -0.0673  0.1611   857.1968  0.085761 -410.860843 -410.854421 -410.853477 -410.891253  24.529 -1204.448305 -1211.082957 -1217.601521 -1122.283531
21641    gdb_21642               C#Cc1cc(n[nH]1)N       7.48798    1.286130    1.099190   1.3555   71.88 -0.2068 -0.0154  0.1914  1004.9354  0.096945 -357.633657 -357.626413 -357.625469 -357.664767  27.419 -1347.167069 -1354.175717 -1361.287277 -1259.320202
21642    gdb_21643               c1c([nH]nc1N)C#N       7.46458    1.294240    1.104450   3.4105   65.56 -0.2268 -0.0401  0.1867   976.7417  0.086693 -373.736936 -373.730085 -373.729141 -373.767853  25.261 -1263.371400 -1269.737479 -1276.256042 -1181.780797
21643    gdb_21644                NC1=NNC(=N)C=N1       5.81031    1.653480    1.288830   2.3921   66.90 -0.1976 -0.0696  0.1280   876.1340  0.098494 -390.967383 -390.960691 -390.959747 -390.998126  25.663 -1259.032175 -1266.385953 -1273.497513 -1170.338798
21644    gdb_21645                NC1=NNC(=N)N=C1       5.80529    1.646970    1.285290   4.2690   66.74 -0.2015 -0.0712  0.1303   878.4936  0.098393 -390.965469 -390.958696 -390.957752 -390.996569  25.582 -1257.831123 -1265.134073 -1272.245632 -1169.361766
21645    gdb_21646               C#Cc1[nH]nc(n1)N       7.24327    1.365160    1.149890   1.8177   67.20 -0.2165 -0.0300  0.1865   955.7881  0.085620 -373.697737 -373.690808 -373.689864 -373.728591  26.021 -1238.773675 -1245.090808 -1251.609371 -1157.143539
21646    gdb_21647             C(#N)c1[nH]nc(n1)N       7.24744    1.372870    1.155300   3.6140   61.19 -0.2388 -0.0562  0.1825   928.8292  0.075197 -389.798319 -389.791754 -389.790810 -389.828983  24.000 -1153.285613 -1158.941980 -1164.867547 -1077.913625
21647    gdb_21648               c1cc(=O)[nH]nc1N       5.69866    1.600280    1.251380   4.4802   64.63 -0.2119 -0.0560  0.1559   891.2398  0.098447 -394.822553 -394.816020 -394.815076 -394.853050  25.203 -1329.025156 -1336.479336 -1343.590895 -1240.537602
21648    gdb_21649             c1c(=O)[nH]nc(n1)N       5.86686    1.654980    1.292180   3.4193   60.86 -0.2197 -0.0772  0.1426   855.0013  0.086517 -410.871598 -410.865174 -410.864230 -410.902049  24.430 -1211.197164 -1217.830562 -1224.349125 -1129.058118
21649    gdb_21650             c1c(n[nH]c(=O)n1)N       5.88320    1.646130    1.288120   5.5935   60.74 -0.2265 -0.0790  0.1475   858.1016  0.086340 -410.868578 -410.862088 -410.861144 -410.899250  24.382 -1209.302087 -1215.894069 -1222.412632 -1127.301721
21650    gdb_21651               c1c([nH]nc1N)C=O       7.55374    1.280970    1.096740   2.8827   65.58 -0.2185 -0.0612  0.1572   996.1112  0.097576 -394.814767 -394.807756 -394.806811 -394.845923  25.739 -1324.139371 -1331.293601 -1338.404533 -1236.065346
21651    gdb_21652             C(=O)c1[nH]nc(n1)N       7.45929    1.347600    1.142510   2.0185   61.09 -0.2304 -0.0754  0.1550   950.0137  0.086185 -410.879179 -410.872426 -410.871482 -410.910110  24.515 -1215.954310 -1222.381257 -1228.899820 -1134.116468
21652    gdb_21653                c1c([nH]nc1N)CO       6.69838    1.217130    1.063170   2.3059   64.31 -0.2008  0.0234  0.2242  1065.0681  0.121111 -395.994208 -395.986485 -395.985540 -396.026388  28.481 -1436.397594 -1444.882143 -1453.179067 -1335.595176
21653    gdb_21654              C(c1[nH]nc(n1)N)O       6.95282    1.295880    1.102460   2.7175   59.76 -0.2067  0.0262  0.2329  1013.4282  0.109356 -412.062756 -412.055067 -412.054122 -412.095102  27.492 -1330.807910 -1338.424614 -1346.128542 -1236.487032
21654    gdb_21655              c1(c([nH]nc1N)N)N       3.35279    2.035480    1.280840   2.5887   64.30 -0.1885  0.0523  0.2408   903.2074  0.121750 -392.168554 -392.160408 -392.159464 -392.200341  30.523 -1384.926168 -1393.144654 -1401.442205 -1283.516949
21655    gdb_21656              c1(c([nH]nc1N)N)O       3.41491    2.035740    1.285810   1.8498   60.72 -0.1935  0.0463  0.2398   884.6033  0.108805 -412.044308 -412.036128 -412.035184 -412.076356  29.853 -1319.231623 -1326.540221 -1334.244776 -1224.723748
21656    gdb_21657              c1(c(n[nH]c1O)N)N       3.37233    2.054660    1.288000   2.3132   59.79 -0.1965  0.0575  0.2540   880.4234  0.109642 -412.048387 -412.040655 -412.039711 -412.079838  29.077 -1321.791233 -1329.380954 -1337.085510 -1226.908734
21657    gdb_21658                 C#Cc1c[nH]nc1N       3.76473    1.910920    1.269130   1.5352   69.47 -0.2030  0.0052  0.2081   884.7456  0.096961 -357.635801 -357.628569 -357.627625 -357.666897  27.589 -1348.512448 -1355.528627 -1362.640186 -1260.656796
21658    gdb_21659             c1c(c(n[nH]1)N)C#N       3.74273    1.935160    1.277040   4.1979   63.43 -0.2264 -0.0170  0.2094   859.5566  0.086986 -373.742768 -373.736000 -373.735056 -373.773642  25.171 -1267.031032 -1273.449194 -1279.967758 -1185.413447
21659    gdb_21660             c1c(c(n[nH]1)N)C=O       3.54956    1.870590    1.226740   2.8839   63.50 -0.2243 -0.0378  0.1866   899.5038  0.097697 -394.814647 -394.807650 -394.806706 -394.845823  25.750 -1324.064070 -1331.227086 -1338.338645 -1236.002595
21660    gdb_21661              c1c(c(n[nH]1)N)CO       3.43994    1.765260    1.177520   1.7497   63.38 -0.1996  0.0399  0.2394   961.1849  0.120554 -395.989464 -395.981436 -395.980492 -396.022661  28.798 -1433.420691 -1441.713850 -1450.011402 -1333.256450
21661    gdb_21662                  NC1=NNC=CC1=N       3.45694    2.363410    1.404530   3.0060   71.08 -0.1864 -0.0106  0.1758   823.0823  0.110708 -374.922028 -374.915278 -374.914334 -374.952526  26.633 -1379.175676 -1387.382238 -1395.086794 -1283.951185
21662    gdb_21663               c1c[nH]nc(c1=O)N       3.48113    2.378130    1.413580   3.9912   65.25 -0.2045 -0.0243  0.1802   803.3092  0.098560 -394.820475 -394.813899 -394.812955 -394.850879  25.547 -1327.721193 -1335.148389 -1342.259949 -1239.175280
21663    gdb_21664                  NC1=NNC=NC1=N       3.47047    2.477120    1.445920   3.0886   66.02 -0.2062 -0.0184  0.1878   790.5929  0.099059 -390.982635 -390.975939 -390.974995 -391.013290  25.530 -1268.602942 -1275.954210 -1283.065770 -1179.854344
21664    gdb_21665               C#Cc1c(n[nH]n1)N       3.76700    1.976340    1.297800   1.6428   65.68 -0.2167 -0.0194  0.1973   856.3856  0.085461 -373.674525 -373.667529 -373.666585 -373.705483  26.225 -1224.207936 -1230.483026 -1237.001589 -1142.643061
21665    gdb_21666             C(#N)c1c(n[nH]n1)N       3.75341    2.000400    1.306240   4.2711   59.78 -0.2424 -0.0432  0.1992   831.7054  0.075271 -389.778500 -389.771923 -389.770979 -389.809244  23.999 -1140.849013 -1146.497849 -1152.423416 -1065.527225
21666    gdb_21667             C(=O)c1c(n[nH]n1)N       3.62844    1.908260    1.252080   4.1050   59.94 -0.2396 -0.0569  0.1827   872.9721  0.085881 -410.848984 -410.842138 -410.841194 -410.880105  24.660 -1197.006675 -1203.375264 -1209.893828 -1115.288061
21667    gdb_21668              C(c1c(n[nH]n1)N)O       3.51993    1.918200    1.314120   1.4749   59.61 -0.2135  0.0029  0.2165   879.4122  0.109938 -412.038009 -412.030658 -412.029714 -412.069579  27.158 -1315.278944 -1323.107747 -1330.812302 -1220.471120
21668    gdb_21669                  NC1=NNN=CC1=N       3.53255    2.389960    1.425980   1.2477   67.92 -0.1994 -0.0343  0.1651   798.1841  0.098734 -390.952586 -390.945885 -390.944941 -390.983160  25.685 -1249.746924 -1257.095055 -1264.206614 -1160.947498
21669    gdb_21670                  NC1=NNN=NC1=N       3.53345    2.495730    1.462640   3.2007   63.56 -0.2201 -0.0475  0.1727   769.1761  0.086197 -406.981430 -406.974686 -406.973742 -407.012381  24.899 -1119.242623 -1125.674590 -1132.193153 -1037.057141
21670    gdb_21671                  C#Cc1cc(no1)N       7.68219    1.302670    1.115240   3.2172   68.30 -0.2340 -0.0385  0.1955   982.3050  0.083986 -377.483613 -377.476681 -377.475737 -377.514525  26.087 -1265.284047 -1271.599925 -1278.118489 -1184.050497
21671    gdb_21672                  c1c(onc1N)C#N       7.63955    1.310770    1.120100   5.2614   61.81 -0.2563 -0.0649  0.1914   955.1920  0.073548 -393.583720 -393.577131 -393.576187 -393.614462  24.106 -1179.497919 -1185.139853 -1191.065420 -1104.535067
21672    gdb_21673                NC1=NOC(=N)C=C1       5.58581    1.635850    1.267340   4.3843   66.50 -0.2215 -0.0654  0.1561   889.1603  0.096821 -394.765435 -394.758706 -394.757762 -394.796260  25.707 -1293.183097 -1300.514285 -1307.625845 -1204.901366
21673    gdb_21674                NC1=NOC(=N)C=N1       5.73259    1.692790    1.308650   2.6860   62.29 -0.2316 -0.0857  0.1458   852.9583  0.084956 -410.816204 -410.809546 -410.808602 -410.847083  24.901 -1176.436930 -1182.923491 -1189.442054 -1094.566459
21674    gdb_21675                NC1=NOC(=N)N=C1       5.74864    1.679600    1.303760   5.1377   62.41 -0.2364 -0.0891  0.1473   856.7624  0.084654 -410.808936 -410.802226 -410.801282 -410.840368  24.859 -1171.876195 -1178.330125 -1184.848689 -1090.352736
21675    gdb_21676                  C#Cc1nc(no1)N       7.44166    1.381850    1.166480   1.8092   63.22 -0.2431 -0.0548  0.1884   933.8303  0.072523 -393.548849 -393.542122 -393.541177 -393.579608  24.916 -1157.616053 -1163.171390 -1169.096330 -1082.663868
21676    gdb_21677                C(#N)c1nc(no1)N       7.41937    1.389740    1.171340   4.3437   57.15 -0.2663 -0.0830  0.1833   908.0588  0.061884 -409.645680 -409.639252 -409.638308 -409.676278  23.119 -1069.774206 -1074.627988 -1079.960559 -1001.098366
21677    gdb_21678                  c1cc(=O)onc1N       5.66415    1.634150    1.270280   6.1574   60.44 -0.2415 -0.0790  0.1625   869.4695  0.084663 -414.665735 -414.659191 -414.658246 -414.696384  24.704 -1242.891389 -1249.450113 -1255.968049 -1161.236780
21678    gdb_21679                c1c(=O)onc(n1)N       5.81676    1.690070    1.311390   4.5473   56.46 -0.2490 -0.1017  0.1474   833.8634  0.072729 -430.713640 -430.707162 -430.706217 -430.744343  23.949 -1124.348036 -1130.058995 -1135.983935 -1049.104687
21679    gdb_21680                c1c(noc(=O)n1)N       5.85037    1.678060    1.305890   6.6820   56.42 -0.2575 -0.1022  0.1553   837.7801  0.072494 -430.710640 -430.704101 -430.703157 -430.741760  23.900 -1122.465509 -1128.138190 -1134.063758 -1047.483831
21680    gdb_21681                  c1c(onc1N)C=O       7.67757    1.286470    1.103190   5.4519   61.42 -0.2487 -0.0780  0.1706   981.4036  0.084189 -414.658611 -414.651748 -414.650804 -414.689764  24.829 -1238.421014 -1244.779563 -1251.298127 -1157.082670
21681    gdb_21682                C(=O)c1nc(no1)N       7.57204    1.353770    1.149370   4.0406   56.39 -0.2576 -0.0944  0.1632   935.5117  0.072648 -430.723950 -430.717240 -430.716296 -430.755003  23.830 -1130.817654 -1136.383031 -1142.308598 -1055.793933
21682    gdb_21683                   c1c(onc1N)CO       5.34307    1.315570    1.075220   2.9110   60.57 -0.2311  0.0004  0.2315  1036.1177  0.107894 -415.846836 -415.839306 -415.838362 -415.878971  27.484 -1356.191276 -1363.908382 -1371.612937 -1262.098184
21683    gdb_21684                 C(c1nc(no1)N)O       5.02605    1.457960    1.141740   1.9128   55.98 -0.2461 -0.0148  0.2313   969.2261  0.096229 -431.917898 -431.910453 -431.909509 -431.950032  26.490 -1252.179149 -1259.060413 -1266.171972 -1164.462804
21684    gdb_21685                 c1(c(noc1N)N)N       3.42591    2.041120    1.293390   2.5090   61.19 -0.2055  0.0155  0.2210   885.4813  0.108795 -412.025406 -412.017459 -412.016515 -412.057575  29.060 -1307.370448 -1314.825255 -1322.529811 -1212.938501
21685    gdb_21686                    C#Cc1conc1N       3.78110    1.909910    1.270270   2.8250   64.94 -0.2347 -0.0220  0.2127   870.4951  0.084009 -377.485850 -377.478892 -377.477948 -377.516809  26.304 -1266.687785 -1272.987348 -1279.505911 -1185.483728
21686    gdb_21687                c1c(c(no1)N)C#N       3.75543    1.933940    1.277740   1.5063   59.18 -0.2572 -0.0461  0.2111   845.9150  0.073765 -393.589854 -393.583265 -393.582321 -393.620657  24.148 -1183.347060 -1188.988993 -1194.914560 -1108.422485
21687    gdb_21688                c1c(c(no1)N)C=O       3.55362    1.869830    1.226800   2.4761   58.79 -0.2541 -0.0621  0.1920   886.7711  0.084398 -414.661697 -414.654826 -414.653882 -414.692885  24.806 -1240.357507 -1246.711036 -1253.229599 -1159.041126
21688    gdb_21689                 c1c(c(no1)N)CO       3.45247    1.767560    1.179670   4.4030   59.54 -0.2321  0.0093  0.2414   946.6396  0.107732 -415.841598 -415.833922 -415.832978 -415.874115  27.477 -1352.904384 -1360.529873 -1368.234429 -1259.051000
21689    gdb_21690                  NC1=NOC=CC1=N       3.46982    2.364270    1.406990   1.6595   65.89 -0.2212 -0.0395  0.1817   808.9178  0.097300 -394.766931 -394.760305 -394.759361 -394.797476  25.610 -1294.121851 -1301.517672 -1308.629231 -1205.664417
21690    gdb_21691                  c1conc(c1=O)N       3.49395    2.379720    1.416070   0.8246   60.44 -0.2374 -0.0552  0.1823   789.3527  0.084809 -414.662390 -414.655798 -414.654854 -414.692986  24.838 -1240.792371 -1247.320975 -1253.839538 -1159.104504
21691    gdb_21692                  NC1=NOC=NC1=N       3.48339    2.476140    1.447830   0.5746   61.01 -0.2395 -0.0472  0.1923   777.0930  0.085568 -410.829783 -410.823144 -410.822200 -410.860591  24.665 -1184.957875 -1191.456358 -1197.974922 -1103.042850
21692    gdb_21693                c1nc(=O)c(no1)N       3.52649    2.485950    1.458360   2.1673   55.62 -0.2555 -0.0651  0.1904   758.0383  0.072983 -430.722349 -430.715747 -430.714803 -430.753313  23.868 -1129.813012 -1135.446160 -1141.371728 -1054.733442
21693    gdb_21694                  C#Cc1c(non1)N       3.77858    1.974870    1.298280   4.6477   61.41 -0.2503 -0.0560  0.1943   843.2663  0.071890 -393.506275 -393.499481 -393.498537 -393.537141  25.293 -1130.900485 -1136.413779 -1142.339346 -1056.015443
21694    gdb_21695                C(#N)c1c(non1)N       3.76128    1.998540    1.306180   3.6626   55.84 -0.2738 -0.0826  0.1911   819.4066  0.061348 -409.605905 -409.599420 -409.598476 -409.636631  23.390 -1044.815035 -1049.633049 -1054.965621  -976.219516
21695    gdb_21696                C(=O)c1c(non1)N       3.62417    1.903420    1.249630   5.0225   55.27 -0.2699 -0.0916  0.1783   862.6367  0.071899 -430.676386 -430.669567 -430.668623 -430.707667  24.095 -1100.970816 -1106.467794 -1112.393362 -1026.090167
21696    gdb_21697                 C(c1c(non1)N)O       3.54498    1.917720    1.315430   3.6270   55.94 -0.2450 -0.0325  0.2125   865.3387  0.096463 -431.873263 -431.866169 -431.865225 -431.904649  26.181 -1224.170285 -1231.271804 -1238.383364 -1135.984563
21697    gdb_21698                  NC1=NON=CC1=N       3.50240    2.376690    1.416620   2.7822   63.16 -0.2361 -0.0714  0.1648   790.4185  0.084604 -410.776246 -410.769636 -410.768692 -410.806851  25.062 -1151.362926 -1157.879607 -1164.398170 -1069.320517
21698    gdb_21699                c1c(=O)c(non1)N       3.52788    2.390490    1.425420   2.1730   57.81 -0.2522 -0.0889  0.1633   771.5829  0.072081 -430.667775 -430.661210 -430.660266 -430.698409  24.302 -1095.567336 -1101.223702 -1107.149269 -1020.280688
21699    gdb_21700                  NC1=NON=NC1=N       3.48734    2.483830    1.451110   3.1986   59.60 -0.2507 -0.0872  0.1636   762.5870  0.071770 -426.810511 -426.803774 -426.802830 -426.841482  24.723 -1024.260350 -1029.808157 -1035.733725  -948.824983
21700    gdb_21701                c1(c(=O)nnon1)N       3.53044    2.491260    1.460830   3.9104   54.27 -0.2653 -0.1059  0.1594   744.3830  0.059052 -446.699043 -446.692300 -446.691356 -446.730294  24.021  -966.584116  -971.239605  -976.572176  -898.062015
21701    gdb_21702                    c1cnoc1N=CN       8.11627    1.207780    1.051410   4.3815   70.65 -0.2109 -0.0257  0.1852  1043.2445  0.096431 -394.786520 -394.779187 -394.778243 -394.818704  25.672 -1306.414125 -1313.366297 -1320.477856 -1218.985178
21702    gdb_21703           NC=[NH+]C1=CN=N[N-]1       8.47921    1.122330    0.991350  13.7391   75.68 -0.2007 -0.0651  0.1356  1087.7551  0.097134 -390.917001 -390.909674 -390.908729 -390.948937  25.850 -1227.417017 -1234.372326 -1241.483258 -1139.472258
21703    gdb_21704                  c1c(onn1)N=CN       8.59123    1.193660    1.048040   6.6719   66.92 -0.2262 -0.0431  0.1832  1026.8511  0.083944 -410.828472 -410.821199 -410.820254 -410.860469  25.211 -1184.135211 -1190.235853 -1196.753789 -1102.966294
21704    gdb_21705               c1c(nn[nH]1)N=CN       8.30857    1.179280    1.033070   2.5902   67.91 -0.2041  0.0037  0.2077  1054.9501  0.097798 -390.966910 -390.959814 -390.958870 -390.998694  25.516 -1258.735363 -1265.835628 -1272.947187 -1170.695223
21705    gdb_21706           NC=[NH+]C1=NC=N[N-]1       8.30442    1.194930    1.044620  11.4705   73.24 -0.1917 -0.0586  0.1331  1044.4065  0.098092 -390.950251 -390.942995 -390.942051 -390.982123  25.395 -1248.281691 -1255.281554 -1262.393113 -1160.296771
21706    gdb_21707                  c1nc(on1)N=CN       8.41360    1.241130    1.081580   5.2730   64.72 -0.2370 -0.0401  0.1969  1004.4081  0.085232 -410.851224 -410.844145 -410.843201 -410.883627  24.242 -1198.412296 -1204.634675 -1211.153238 -1117.498148
21707    gdb_21708               c1[nH]nc(n1)N=CN       8.22699    1.208430    1.063040   2.8975   66.25 -0.2115  0.0001  0.2116  1036.6111  0.098472 -390.991985 -390.984998 -390.984054 -391.023425  25.190 -1274.470151 -1281.638814 -1288.750374 -1186.214148
21708    gdb_21709               c1c(n[nH]n1)N=CN       8.42285    1.171100    1.031860   3.3815   67.04 -0.2113 -0.0096  0.2017  1056.6052  0.098377 -390.971446 -390.964345 -390.963401 -391.003281  25.294 -1261.581744 -1268.678871 -1275.790430 -1173.573607
21709    gdb_21710               C(=Nc1n[nH]nn1)N       8.58585    1.214620    1.064160   2.4706   63.09 -0.2257 -0.0116  0.2141  1014.7019  0.085974 -407.013706 -407.006506 -407.005562 -407.046051  24.460 -1139.496103 -1145.641926 -1152.160490 -1058.185369
21710    gdb_21711                  c1nc(no1)N=CN       8.39175    1.203280    1.065630   3.3250   61.76 -0.2370 -0.0226  0.2144  1020.5852  0.085339 -410.846057 -410.839151 -410.838206 -410.877504  24.235 -1195.169957 -1201.500895 -1208.018831 -1113.655910
21711    gdb_21712                  c1c(non1)N=CN       8.42776    1.166430    1.033330   5.9169   62.61 -0.2384 -0.0375  0.2009  1042.6656  0.084523 -410.806079 -410.799011 -410.798067 -410.837818  24.665 -1170.083402 -1176.312684 -1182.831247 -1088.752588
21712    gdb_21713                  C(=Nc1nnon1)N       8.62824    1.194160    1.057960   6.3169   59.02 -0.2513 -0.0575  0.1938  1009.0461  0.072218 -426.850628 -426.843696 -426.842752 -426.882227  23.917 -1049.434129 -1054.859572 -1060.785139  -974.392838
21713    gdb_21714                 C(c1c(nno1)N)N       3.52249    1.921520    1.297300   5.1911   61.03 -0.2126 -0.0262  0.1864   890.9506  0.108748 -412.007748 -412.000383 -411.999439 -412.039412  27.114 -1296.289894 -1304.109912 -1311.814467 -1201.541056
21714    gdb_21715                 C(c1c(onn1)N)N       3.56552    1.914040    1.303160   5.1498   61.62 -0.2168 -0.0097  0.2071   887.5045  0.108369 -412.017315 -412.009882 -412.008938 -412.048846  27.599 -1302.293273 -1310.070620 -1317.775175 -1207.460975
21715    gdb_21716         [NH3+]CC1=C([O-])C=NN1       3.64312    1.884580    1.283660   5.1589   63.72 -0.1974  0.0243  0.2217   904.7587  0.122177 -395.988146 -395.980941 -395.979996 -396.019522  27.197 -1432.593634 -1441.403233 -1449.700157 -1331.286699
21716    gdb_21717         [NH3+]CC1=C([O-])C=NO1       3.63520    1.241750    0.930110   2.0762   65.15 -0.2596 -0.1015  0.1581  1192.3387  0.102729 -415.825100 -415.815546 -415.814602 -415.860779  31.592 -1342.551740 -1348.998768 -1356.703323 -1250.682540
21717    gdb_21718         [NH3+]CC1=C([O-])N=NO1       3.70256    1.230980    0.928350   3.3491   62.13 -0.2707 -0.1174  0.1533  1179.7601  0.089616 -431.872540 -431.862755 -431.861811 -431.908500  31.786 -1223.716596 -1229.129489 -1236.241048 -1138.401100
21718    gdb_21719         [NH3+]CC1=C([O-])NN=N1       3.75713    1.937300    1.316520   4.3705   59.62 -0.2172  0.0183  0.2355   871.7362  0.110231 -412.033866 -412.026991 -412.026047 -412.064960  25.766 -1312.679175 -1320.806671 -1328.511227 -1217.572655
21719    gdb_21720         [NH3+]CC1=C([O-])ON=C1       3.86289    1.876740    1.300460   6.0829   59.65 -0.2189  0.0138  0.2327   882.1996  0.109388 -415.851116 -415.844324 -415.843379 -415.882178  25.430 -1358.877015 -1367.057222 -1374.761150 -1264.110605
21720    gdb_21721         [NH3+]CC1=C([O-])ON=N1       3.80069    1.948340    1.324380   5.9820   56.80 -0.2337 -0.0182  0.2155   854.9293  0.096524 -431.895012 -431.888140 -431.887196 -431.926132  25.273 -1237.817978 -1245.058805 -1252.170364 -1149.465339
21721    gdb_21722                   c1c(onc1O)CN       5.39593    1.322350    1.081650   2.2668   60.15 -0.2432  0.0010  0.2441  1034.1342  0.108380 -415.847577 -415.840246 -415.839302 -415.879496  26.820 -1356.656260 -1364.498240 -1372.202796 -1262.427626
21722    gdb_21723                 C(c1nc(no1)N)N       5.01043    1.426030    1.125270   2.2104   59.21 -0.2393 -0.0072  0.2321  1003.7430  0.109084 -412.040981 -412.033336 -412.032392 -412.073872  27.276 -1317.143901 -1324.788216 -1332.492771 -1223.165016
21723    gdb_21724                 C(c1nc(no1)O)N       5.13371    1.432790    1.143670   3.8873   55.47 -0.2537 -0.0179  0.2358   975.5854  0.096696 -431.912818 -431.905539 -431.904595 -431.945024  25.769 -1248.991404 -1255.976834 -1263.088393 -1161.320239
21724    gdb_21725         [NH3+]CC1=N[N-]C(=O)O1       3.84591    1.088340    0.997530   6.6285   74.74 -0.2525 -0.1124  0.1401  1189.2835  0.088345 -431.873123 -431.865586 -431.864642 -431.905188  28.550 -1224.082434 -1230.905967 -1238.017526 -1136.322790
21725    gdb_21726         [NH3+]CC1=N[N-]C(O)=N1       5.05119    1.417040    1.142750   3.9703   59.45 -0.2262  0.0286  0.2548   991.7151  0.109773 -412.054483 -412.047208 -412.046264 -412.086193  26.789 -1325.616528 -1333.493021 -1341.197576 -1230.896554
21726    gdb_21727           [NH3+]CC1=NNC=C1[O-]       3.63524    1.912090    1.302430   1.3930   63.54 -0.1980  0.0274  0.2255   896.9586  0.122255 -395.991792 -395.984683 -395.983739 -396.022989  27.160 -1434.881532 -1443.751372 -1452.048923 -1333.462273
21727    gdb_21728         [NH3+]CC1=NOC(=N)[N-]1       6.64130    1.326640    1.120620   6.0165   62.82 -0.2251 -0.0204  0.2047  1006.9385  0.108625 -412.009570 -412.002264 -412.001320 -412.041413  26.720 -1297.433216 -1305.290256 -1312.994812 -1202.796701
21728    gdb_21729         [NH3+]CC1=NOC([O-])=C1       6.23391    1.271550    1.111760   6.7648   61.85 -0.2303 -0.0245  0.2058  1020.4643  0.108643 -415.852297 -415.845098 -415.844154 -415.883995  26.527 -1359.618103 -1367.542914 -1375.247469 -1265.250789
21729    gdb_21730           [NH3+]CC1=NOC=C1[O-]       3.66582    1.909290    1.305150   3.7135   59.66 -0.2205 -0.0049  0.2156   881.6396  0.109241 -415.841840 -415.834982 -415.834037 -415.872925  25.904 -1353.056241 -1361.195033 -1368.898961 -1258.304265
21730    gdb_21731                 C(c1c(non1)N)N       3.53787    1.913570    1.313260   5.1637   59.81 -0.2359 -0.0236  0.2123   885.8372  0.109339 -411.996617 -411.989460 -411.988516 -412.027953  26.778 -1289.305092 -1297.255631 -1304.960186 -1194.350430
21731    gdb_21732           [NH3+]CC1=NON=C1[O-]       3.76494    1.941050    1.325860   6.3259   55.73 -0.2579 -0.0334  0.2245   856.2396  0.097227 -431.873265 -431.866582 -431.865638 -431.904254  24.818 -1224.171540 -1231.530966 -1238.642525 -1135.736697
21732    gdb_21733                 c1c2c(no1)ocn2       5.63395    2.320310    1.643460   2.0649   53.32 -0.2603 -0.0520  0.2083   675.3669  0.063339 -413.438627 -413.433766 -413.432822 -413.467572  18.712 -1100.721695 -1106.559411 -1111.891982 -1031.368772
21733    gdb_21734                 c1c2c(no1)onn2       5.56602    2.297000    1.625990   3.3470   52.03 -0.2868 -0.0985  0.1883   666.7991  0.049232 -429.437860 -429.432586 -429.431642 -429.467197  19.437  -951.636224  -956.325599  -961.065174  -888.906659
21734    gdb_21735                 c1c2c(nco2)no1       5.62886    2.315880    1.640800   3.8359   53.26 -0.2645 -0.0552  0.2093   676.0063  0.063358 -413.435660 -413.430801 -413.429857 -413.464607  18.699 -1098.859875 -1104.698847 -1110.031418 -1029.508208
21735    gdb_21736                 c1c2c(co1)onn2       5.63160    2.231300    1.598110   2.8101   55.42 -0.2411 -0.0745  0.1665   688.6039  0.061743 -413.415821 -413.410601 -413.409657 -413.445000  20.093 -1086.410724 -1092.023165 -1097.355736 -1017.204639
21736    gdb_21737                 c1c2c(nno2)no1       5.64253    2.300370    1.634150   2.4430   51.60 -0.2762 -0.1027  0.1734   664.2325  0.049482 -429.431758 -429.426659 -429.425715 -429.460889  19.145  -947.807164  -952.606353  -957.345928  -884.948332
21737    gdb_21738                   c1coc2c1onc2       5.55462    2.242000    1.597290   3.0238   57.87 -0.2379 -0.0331  0.2048   705.4598  0.074936 -397.383542 -397.378455 -397.377511 -397.412665  19.860 -1214.759533 -1221.344612 -1227.270180 -1139.140933
21738    gdb_21739                   c1coc2c1onn2       5.52229    2.320630    1.633980   4.1422   55.14 -0.2532 -0.0620  0.1911   679.8931  0.061952 -413.424158 -413.418947 -413.418003 -413.453364  19.820 -1091.642267 -1097.260355 -1102.592926 -1022.453124
21739    gdb_21740                   c1coc2c1cno2       5.57879    2.256760    1.606780   3.4942   56.63 -0.2361 -0.0152  0.2209   703.5414  0.074771 -397.384789 -397.379660 -397.378715 -397.413932  20.026 -1215.542036 -1222.100760 -1228.025700 -1139.935987
21740    gdb_21741                O1C=CC2=C1ON=N2       3.94896    2.015810    1.334560   4.0905   62.06 -0.2223 -0.0828  0.1395   802.9995  0.060723 -413.473130 -413.466964 -413.466020 -413.503687  22.218 -1122.372638 -1127.391455 -1132.724026 -1054.031260
21741    gdb_21742                   c1coc2n1cnn2       5.68934    2.366660    1.671390   6.2512   56.08 -0.2453 -0.0183  0.2270   681.1321  0.075479 -393.582233 -393.577159 -393.576215 -393.611318  19.678 -1178.564813 -1185.157423 -1191.082991 -1102.562178
21742    gdb_21743                   c1coc2n1ncn2       5.62890    2.434030    1.699250   3.3974   56.08 -0.2505 -0.0131  0.2374   673.6706  0.076166 -393.595215 -393.590215 -393.589271 -393.624257  19.268 -1186.711135 -1193.350181 -1199.275748 -1110.681517
21743    gdb_21744                   c1coc2n1nnn2       5.79022    2.418800    1.706100   6.1285   52.60 -0.2740 -0.0405  0.2335   657.5523  0.063252 -409.604015 -409.599094 -409.598150 -409.633018  18.655 -1043.629043 -1049.428481 -1054.761053  -973.952326
21744    gdb_21745                 c1c2c(nco2)on1       5.69545    2.312750    1.644830   3.3872   53.42 -0.2573 -0.0498  0.2076   675.6501  0.063460 -413.438529 -413.433628 -413.432684 -413.467554  18.603 -1100.660199 -1106.472815 -1111.805386 -1031.357477
21745    gdb_21746                 c1nc2c(o1)nno2       5.62552    2.387190    1.675990   3.2853   50.79 -0.2705 -0.0785  0.1919   652.5138  0.050156 -429.475671 -429.470512 -429.469568 -429.504921  18.818  -975.362967  -980.124505  -984.864080  -912.578809
21746    gdb_21747                 c1c2c(ocn2)on1       5.67439    2.313840    1.643620   1.9604   52.79 -0.2557 -0.0314  0.2243   676.5015  0.063095 -413.436491 -413.431530 -413.430586 -413.465544  18.908 -1099.381335 -1105.156301 -1110.488872 -1030.096184
21747    gdb_21748                O1C=NC2=C1ON=N2       3.95944    2.075030    1.361500   2.1420   58.02 -0.2446 -0.0966  0.1480   776.7583  0.049352 -429.532719 -429.526776 -429.525832 -429.563141  20.874 -1011.161100 -1015.430671 -1020.170247  -949.112383
21748    gdb_21749                 c1nc2c(o1)non2       5.62892    2.399470    1.682330   3.6125   49.65 -0.3037 -0.0861  0.2177   650.7020  0.050979 -429.457388 -429.452638 -429.451693 -429.486266  17.962  -963.890220  -968.908409  -973.647357  -900.872628
21749    gdb_21750                 c1cn2c(n1)ocn2       5.62813    2.427930    1.696200   2.1261   56.40 -0.2350 -0.0235  0.2115   674.8250  0.075900 -393.590403 -393.585360 -393.584416 -393.619480  19.445 -1183.691562 -1190.303624 -1196.229192 -1107.683907
21750    gdb_21751                   c1nnc2n1nco2       5.80802    2.418070    1.707270   4.5044   52.27 -0.2686 -0.0433  0.2253   656.4259  0.063823 -409.618069 -409.613170 -409.612226 -409.647080  18.447 -1052.448055 -1058.261298 -1063.593870  -982.776358
21751    gdb_21752                 c1nc2n(n1)nco2       5.75672    2.494670    1.740450   2.5034   52.15 -0.2745 -0.0389  0.2356   648.1510  0.064496 -409.629847 -409.625034 -409.624090 -409.658798  18.018 -1059.838856 -1065.706065 -1071.038636  -990.129508
21752    gdb_21753                 c1nn2c(o1)nnn2       5.91320    2.477200    1.745820   5.2350   48.80 -0.3067 -0.0641  0.2426   632.8313  0.051457 -425.636502 -425.631753 -425.630808 -425.665419  17.489  -915.410757  -920.428946  -925.167894  -852.057448
21753    gdb_21754                 c12c(non1)onn2       5.49150    2.371280    1.656140   1.3054   49.01 -0.3119 -0.1328  0.1791   644.9344  0.036614 -445.451882 -445.446612 -445.445668 -445.481324  18.857  -811.830984  -815.633688  -819.780268  -755.544681
21754    gdb_21755                 c1c2c(cno2)on1       5.73526    2.226120    1.603660   0.0000   53.92 -0.2732 -0.0655  0.2077   688.3864  0.062811 -413.399299 -413.394348 -413.393404 -413.428368  18.897 -1076.043021 -1081.824261 -1087.156832 -1006.767909
21755    gdb_21756                 c1c2c(nno2)on1       5.72947    2.301750    1.642070   2.1360   51.00 -0.2864 -0.0940  0.1925   662.7223  0.049846 -429.436286 -429.431255 -429.430311 -429.465392  18.800  -950.648525  -955.490384  -960.229960  -887.774005
21756    gdb_21757                   c1c2cnoc2on1       5.73749    2.241790    1.611950   3.1573   53.21 -0.2715 -0.0431  0.2284   686.7226  0.062659 -413.405534 -413.400525 -413.399581 -413.434634  19.093 -1079.955539 -1085.700384 -1091.032956 -1010.699881
21757    gdb_21758                O1N=CC2=C1ON=N2       3.93470    2.015580    1.332830   4.2995   58.46 -0.2596 -0.1050  0.1545   789.0451  0.048724 -429.492222 -429.486194 -429.485250 -429.522752  21.191  -985.748868  -989.965101  -994.704676  -923.767922
21758    gdb_21759                   c1cn2cnoc2n1       5.65689    2.365770    1.668140   4.3963   56.73 -0.2396 -0.0314  0.2082   682.8532  0.075437 -393.574352 -393.569270 -393.568326 -393.603446  19.683 -1173.619415 -1180.207005 -1186.132572 -1097.622428
21759    gdb_21760                   c1nnc2n1cno2       5.85056    2.353480    1.678340   5.2823   52.52 -0.2680 -0.0536  0.2144   664.5243  0.063245 -409.600485 -409.595523 -409.594579 -409.629543  18.757 -1041.413936 -1047.187647 -1052.520218  -971.771733
21760    gdb_21761                 c1nc2n(n1)cno2       5.77051    2.424600    1.707260   2.2108   52.59 -0.2819 -0.0474  0.2344   656.9102  0.064022 -409.615051 -409.610184 -409.609240 -409.644042  18.279 -1050.554232 -1056.387556 -1061.720128  -980.869986
21761    gdb_21762                   c1noc2n1nnn2       5.94902    2.403660    1.711950   3.9151   49.11 -0.3049 -0.0761  0.2289   641.6143  0.050892 -425.619995 -425.615165 -425.614221 -425.648984  17.820  -905.052466  -910.019827  -914.759402  -841.744338
21762    gdb_21763                 c12c(nno1)onn2       5.70687    2.373610    1.676370   0.0001   48.18 -0.2980 -0.1206  0.1774   638.9117  0.036644 -445.469261 -445.464068 -445.463124 -445.498474  18.898  -822.736463  -826.587485  -830.734065  -766.306461
21763    gdb_21764                O1N=NC2=C1ON=N2       2.39403    1.244580    0.818870   0.7387   57.25 -0.2592 -0.0798  0.1794  1199.8234  0.033197 -445.561850 -445.553116 -445.552172 -445.600531  24.741  -880.836893  -882.465907  -886.612486  -830.348147
21764    gdb_21765                 c1cn2c(n1)onn2       5.70581    2.425220    1.701850   2.7166   53.99 -0.2555 -0.0714  0.1841   659.6182  0.062712 -409.591574 -409.586557 -409.585612 -409.620630  19.100 -1035.822204 -1041.561401 -1046.893345  -966.178745
21765    gdb_21766                   c1nnc2n1nno2       5.89742    2.409810    1.710760   2.9343   49.70 -0.2878 -0.0939  0.1939   642.0642  0.050423 -425.615378 -425.610462 -425.609518 -425.644413  18.246  -902.155257  -907.068652  -911.808228  -838.875994
21766    gdb_21767                 c1nc2n(n1)nno2       5.80216    2.491840    1.743190   0.7033   49.89 -0.2983 -0.0882  0.2101   634.0971  0.051091 -425.630153 -425.625308 -425.624364 -425.659123  17.876  -911.426702  -916.384651  -921.124226  -848.106651
21767    gdb_21768                   c12nnnn1nno2       5.97654    2.467250    1.746330   2.1840   46.36 -0.3270 -0.1152  0.2119   619.5816  0.037876 -441.632177 -441.627357 -441.626412 -441.661154  17.478  -764.092609  -768.177065  -772.323017  -707.154325
21768    gdb_21769                    c1cnnccc1=O       4.05460    2.043270    1.386060   1.4224   67.40 -0.2457 -0.1177  0.1280   810.0106  0.084699 -377.495885 -377.489592 -377.488648 -377.526650  22.939 -1272.984838 -1279.701694 -1286.220258 -1191.659044
21769    gdb_21770                  c1nc(=O)ncnn1       3.75754    2.514330    1.814810   3.4687   54.50 -0.2565 -0.1386  0.1179   674.1687  0.061022 -409.600768 -409.594916 -409.593972 -409.630764  21.083 -1041.591521 -1046.806749 -1052.139320  -972.537921
21770    gdb_21771              C#Cc1[nH]c(=O)on1       7.32563    1.384840    1.164670   5.4297   57.74 -0.2621 -0.0592  0.2028   910.9335  0.060208 -413.441652 -413.435189 -413.434244 -413.472371  23.520 -1102.619909 -1107.452356 -1112.784300 -1034.380188
21771    gdb_21772            c1[nH]c(=O)c(=O)on1       3.34892    2.535110    1.442870   5.5959   51.72 -0.2817 -0.0790  0.2027   750.8480  0.060965 -450.610187 -450.604025 -450.603081 -450.640858  22.133 -1071.701286 -1076.721985 -1082.054557 -1003.175420
21772    gdb_21773           C#Cc1[nH]c(=O)[nH]n1       7.06900    1.380140    1.154700   2.6904   62.64 -0.2286 -0.0375  0.1911   929.2891  0.073192 -393.588850 -393.582149 -393.581204 -393.619682  24.740 -1182.717041 -1188.288693 -1194.213633 -1107.810664
21773    gdb_21774               C1Cn2c1n[nH]c2=O       4.17089    2.196030    1.465450   3.8031   59.84 -0.2183  0.0201  0.2384   789.9429  0.098061 -394.783504 -394.776995 -394.776051 -394.815012  23.350 -1304.521558 -1311.990797 -1319.102357 -1216.668415
21774    gdb_21775         c1c(=O)[nH]c(=O)[nH]n1       3.95612    2.051610    1.351000   1.5987   55.13 -0.2755 -0.0736  0.2019   802.2765  0.074976 -430.783131 -430.777064 -430.776119 -430.813533  22.447 -1167.954264 -1173.923129 -1179.848069 -1092.522034
21775    gdb_21776         c1(=O)c(=O)[nH]nn[nH]1       3.40533    2.493480    1.439460   2.5137   52.69 -0.2785 -0.0712  0.2073   748.9970  0.062010 -446.771472 -446.765389 -446.764445 -446.801977  21.957 -1012.033965 -1017.103610 -1022.436182  -943.043743
21776    gdb_21777               c1noc(=O)c(=O)o1       3.35390    2.615170    1.469410   3.5435   47.23 -0.3052 -0.1008  0.2044   728.7340  0.047935 -470.473869 -470.467795 -470.466851 -470.504671  21.187  -998.431452 -1002.618820 -1007.358395  -936.725355
21777    gdb_21778                 C#Cc1noc(=O)o1       7.26911    1.435660    1.198880   4.2545   54.33 -0.2866 -0.0751  0.2115   879.6099  0.047625 -433.310222 -433.304031 -433.303087 -433.340786  22.077 -1032.417340 -1036.531916 -1041.271492  -970.817919
21778    gdb_21779               C(#N)c1noc(=O)o1       7.30493    1.439690    1.202670   0.1523   48.71 -0.3214 -0.1061  0.2152   855.5134  0.036958 -449.402350 -449.396469 -449.395525 -449.432743  20.279  -941.624318  -945.044242  -949.190821  -886.294967
21779    gdb_21780                  C1Cn2c1noc2=O       4.23752    2.202590    1.476600   6.2901   56.41 -0.2523 -0.0054  0.2468   773.9746  0.085230 -414.638898 -414.632727 -414.631783 -414.670335  22.081 -1226.050930 -1232.843714 -1239.362278 -1144.890798
21780    gdb_21781               c1(=O)c(=O)onno1       3.40092    2.582320    1.467810   1.1808   44.91 -0.3259 -0.1176  0.2083   716.3611  0.034056 -486.463105 -486.456886 -486.455942 -486.494201  21.261  -843.072774  -846.279973  -850.426552  -787.928538
21781    gdb_21782                  c1c(nncn1)C=O       5.73686    1.646530    1.279350   3.7380   60.10 -0.2558 -0.1066  0.1492   848.5008  0.072950 -393.584376 -393.578168 -393.577224 -393.615181  21.620 -1179.909565 -1185.790580 -1191.716147 -1104.986246
21782    gdb_21783                  c1c(ncnn1)C=O       5.74878    1.641070    1.276640   1.7512   59.62 -0.2547 -0.1161  0.1386   847.3336  0.073242 -393.590441 -393.584310 -393.583365 -393.621062  21.510 -1183.715407 -1189.644740 -1195.569680 -1108.676626
21783    gdb_21784                  c1c(nnnn1)C=O       5.94905    1.632190    1.280790   4.2299   56.01 -0.2741 -0.1343  0.1397   832.7419  0.059026 -409.574782 -409.568359 -409.567415 -409.606006  21.696 -1025.285073 -1030.141992 -1035.474564  -957.002053
21784    gdb_21785                  c1cnnc(n1)C=O       5.66787    1.685770    1.299320   4.8572   59.96 -0.2528 -0.0976  0.1552   841.0600  0.072911 -393.585755 -393.579570 -393.578626 -393.616534  21.622 -1180.774900 -1186.670347 -1192.595915 -1105.835265
21785    gdb_21786                  c1nc(nnn1)C=O       5.92324    1.681050    1.309430   3.7217   55.15 -0.2715 -0.1265  0.1450   819.9828  0.060138 -409.607381 -409.601117 -409.600173 -409.638386  21.190 -1045.741238 -1050.697932 -1056.030504  -977.320795
21786    gdb_21787         C(=O)c1[nH]c(=O)[nH]n1       7.44094    1.324750    1.124540   1.5779   57.00 -0.2469 -0.0832  0.1637   939.1051  0.073335 -430.762552 -430.755949 -430.755005 -430.793560  23.430 -1155.040756 -1160.673277 -1166.598844 -1079.988797
21787    gdb_21788            C(=O)c1[nH]c(=O)on1       7.61564    1.333050    1.134470   4.4332   51.50 -0.2798 -0.1053  0.1745   920.9651  0.060031 -450.612079 -450.605571 -450.604627 -450.643199  22.534 -1072.888533 -1077.692114 -1083.024686 -1004.644419
21788    gdb_21789               C(=O)c1noc(=O)o1       7.57896    1.376010    1.164570   2.1900   47.61 -0.3110 -0.1185  0.1924   891.0125  0.047506 -470.481913 -470.475677 -470.474733 -470.512850  21.145 -1003.479135 -1007.564846 -1012.304421  -941.857751
21789    gdb_21790                 c1cn[nH]c1CC=O       5.80300    1.260690    1.116840   2.2695   64.65 -0.2438 -0.0368  0.2070  1015.1170  0.108434 -378.750333 -378.743117 -378.742173 -378.783579  25.118 -1432.310628 -1440.225399 -1447.929954 -1339.170722
21790    gdb_21791                    c1cnoc1CC=O       6.31886    1.178930    1.095800   2.1160   61.31 -0.2556 -0.0434  0.2122  1029.1237  0.095005 -398.601991 -398.594931 -398.593987 -398.634876  24.251 -1351.495626 -1358.619736 -1365.731295 -1264.866754
21791    gdb_21792               c1c([nH]nn1)CC=O       6.03930    1.251320    1.114730   3.1823   60.63 -0.2604 -0.0478  0.2125   997.7768  0.096247 -394.785184 -394.778097 -394.777152 -394.818594  24.112 -1305.575773 -1312.682312 -1319.793244 -1218.916152
21792    gdb_21793                  c1c(onn1)CC=O       6.64955    1.167380    1.085760   2.2770   57.94 -0.2690 -0.0577  0.2112  1015.5310  0.082391 -414.642531 -414.635495 -414.634551 -414.675178  23.878 -1228.330670 -1234.580659 -1241.099223 -1147.929824
21793    gdb_21794               c1c(cn[nH]1)CC=O       6.12344    1.171230    1.059280   1.7358   64.11 -0.2403 -0.0222  0.2181  1056.0737  0.108430 -378.748885 -378.741668 -378.740724 -378.782135  25.131 -1431.401995 -1439.316138 -1447.020694 -1338.264599
21794    gdb_21795               c1c(nn[nH]1)CC=O       6.26729    1.178040    1.092270   3.8345   60.42 -0.2482 -0.0273  0.2210  1026.9890  0.096169 -394.787297 -394.780228 -394.779284 -394.820571  24.214 -1306.901699 -1314.019534 -1321.131093 -1220.156738
21795    gdb_21796                  c1c(con1)CC=O       6.24007    1.154300    1.046260   2.6525   60.15 -0.2585 -0.0421  0.2164  1050.7216  0.095125 -398.597433 -398.590387 -398.589443 -398.630380  24.167 -1348.635440 -1355.768335 -1362.879895 -1262.045473
21796    gdb_21797                  c1c(nno1)CC=O       6.37792    1.158080    1.076670   2.1930   56.88 -0.2619 -0.0520  0.2099  1023.9599  0.082487 -414.640856 -414.633837 -414.632893 -414.673823  23.756 -1227.279592 -1233.540249 -1240.058813 -1147.079549
21797    gdb_21798               c1nc([nH]n1)CC=O       6.22111    1.205590    1.120090   1.6374   59.96 -0.2581 -0.0406  0.2175  1010.8080  0.096943 -394.813830 -394.806792 -394.805848 -394.847105  23.922 -1323.551395 -1330.688683 -1337.800242 -1236.807061
21798    gdb_21799                  c1nc(on1)CC=O       6.80144    1.187200    1.089980   1.7178   56.56 -0.2726 -0.0497  0.2229  1010.4542  0.083484 -414.665860 -414.658944 -414.658000 -414.698845  23.114 -1242.969827 -1249.295118 -1255.813681 -1162.781080
21799    gdb_21800                 c1c[nH]nc1CC=O       6.11471    1.192850    1.083250   4.0490   64.25 -0.2412 -0.0215  0.2197  1043.8208  0.108303 -378.752228 -378.745037 -378.744093 -378.785204  25.245 -1433.499757 -1441.430216 -1449.134772 -1340.190424
21800    gdb_21801               c1[nH]nc(n1)CC=O       6.52968    1.188700    1.093890   4.7654   59.68 -0.2462 -0.0221  0.2240  1024.0337  0.096785 -394.814462 -394.807459 -394.806515 -394.847102  24.041 -1323.947981 -1331.107231 -1338.218791 -1236.805179
21801    gdb_21802               c1c(n[nH]n1)CC=O       6.33054    1.176800    1.086830   2.3909   60.06 -0.2534 -0.0342  0.2191  1028.3911  0.096826 -394.792635 -394.785597 -394.784653 -394.825780  23.969 -1310.251342 -1317.388630 -1324.500189 -1223.425432
21802    gdb_21803                    c1conc1CC=O       6.22659    1.190300    1.080710   2.0675   60.32 -0.2612 -0.0419  0.2193  1028.9046  0.095110 -398.601246 -398.594224 -398.593280 -398.634116  24.209 -1351.028132 -1358.176087 -1365.287647 -1264.389847
21803    gdb_21804                  c1nc(no1)CC=O       6.73338    1.179620    1.083810   2.9073   55.94 -0.2637 -0.0427  0.2210  1013.5745  0.083542 -414.665020 -414.658162 -414.657218 -414.697507  23.126 -1242.442720 -1248.804406 -1255.322969 -1161.941473
21804    gdb_21805                  c1c(non1)CC=O       6.32359    1.179580    1.081540   1.5579   56.64 -0.2737 -0.0649  0.2087  1015.4560  0.082934 -414.623819 -414.616887 -414.615943 -414.656874  23.327 -1216.588721 -1222.903972 -1229.422535 -1136.443899
21805    gdb_21806                  C(C=O)c1nnon1       6.80831    1.173940    1.083970   1.4196   53.05 -0.2786 -0.0845  0.1941   999.8042  0.070386 -430.666858 -430.659994 -430.659050 -430.699518  22.802 -1094.991910 -1100.460651 -1106.386218 -1020.976596
21806    gdb_21807                  c1cnn(c1)CC=O       6.47013    1.202560    1.115170   2.2026   64.33 -0.2478 -0.0391  0.2087  1027.9909  0.107825 -378.743679 -378.736488 -378.735543 -378.776951  24.866 -1428.135183 -1436.065642 -1443.769570 -1335.011592
21807    gdb_21808                  c1cn(nn1)CC=O       6.81104    1.199920    1.109010   2.6527   60.46 -0.2683 -0.0520  0.2163  1009.8610  0.095748 -394.778922 -394.771908 -394.770964 -394.811742  23.904 -1301.646311 -1308.798659 -1315.910218 -1214.616461
21808    gdb_21809                  c1ncn(n1)CC=O       7.04821    1.193790    1.098370   1.4955   59.63 -0.2660 -0.0479  0.2180  1013.3341  0.096464 -394.804469 -394.797408 -394.796464 -394.838170  23.612 -1317.677284 -1324.800138 -1331.911698 -1231.200268
21809    gdb_21810                    c1nncn1CC=O       6.91835    1.156770    1.078900   3.6448   59.31 -0.2615 -0.0603  0.2012  1029.3682  0.095719 -394.791219 -394.784073 -394.783129 -394.824904  24.002 -1309.362789 -1316.432306 -1323.543865 -1222.875734
21810    gdb_21811                    c1nnnn1CC=O       6.99977    1.190530    1.113610   3.5108   56.07 -0.2867 -0.0626  0.2241   993.1454  0.083636 -410.818522 -410.811561 -410.810617 -410.851713  23.003 -1177.891496 -1184.187922 -1190.706485 -1097.471825
21811    gdb_21812                  c1cnn(n1)CC=O       6.83382    1.220840    1.127370   2.1963   60.57 -0.2610 -0.0425  0.2184  1001.6166  0.096212 -394.786580 -394.779486 -394.778541 -394.820695  23.658 -1306.451775 -1313.553922 -1320.664854 -1220.234549
21812    gdb_21813                  c1nnn(n1)CC=O       7.26428    1.220650    1.119370   0.8284   56.58 -0.2807 -0.0543  0.2263   983.4805  0.084185 -410.824383 -410.817508 -410.816564 -410.857212  22.706 -1181.569327 -1187.919718 -1194.438281 -1100.922497
21813    gdb_21814                  C(C=O)n1nnnn1       7.35904    1.205760    1.129500   2.5270   52.93 -0.2964 -0.0688  0.2276   968.3047  0.071152 -426.843748 -426.836814 -426.835870 -426.877919  22.168 -1045.116867 -1050.541055 -1056.466622  -971.689529
21814    gdb_21815              c1n[nH]c(=O)n1C=O       3.77291    2.041750    1.324810   1.7037   53.74 -0.2555 -0.0556  0.1999   815.8610  0.073794 -430.775379 -430.768951 -430.768006 -430.806221  22.732 -1163.089814 -1168.832149 -1174.757089 -1087.933689
21815    gdb_21816                 c1noc(=O)n1C=O       3.86766    2.030620    1.331530   1.8122   50.13 -0.2916 -0.0718  0.2198   800.7707  0.060742 -450.628008 -450.621825 -450.620881 -450.658727  21.539 -1082.884124 -1087.891646 -1093.224217 -1014.388379
21816    gdb_21817            c1[nH]c(=O)n(n1)C=O       3.79752    2.062320    1.336500   5.0597   54.52 -0.2564 -0.0423  0.2140   812.5647  0.073764 -430.773927 -430.767575 -430.766631 -430.804692  22.623 -1162.178671 -1167.968697 -1173.894264 -1086.974227
21817    gdb_21818               c1nn(c(=O)o1)C=O       3.92848    2.049740    1.346950   2.5208   50.54 -0.2827 -0.0563  0.2264   795.1668  0.061113 -450.643337 -450.637216 -450.636272 -450.674012  21.320 -1092.503209 -1097.549637 -1102.882208 -1023.979854
21818    gdb_21819            C(=O)n1c(=O)[nH]nn1       3.82410    2.072440    1.344050   3.0687   50.97 -0.2861 -0.0755  0.2106   795.4999  0.061061 -446.785626 -446.779307 -446.778362 -446.816433  21.959 -1020.915727 -1025.837280 -1031.169224  -952.115013
21819    gdb_21820               C(=O)n1c(=O)onn1       3.92152    2.060530    1.350770   0.7355   47.32 -0.3175 -0.0960  0.2215   780.7822  0.047857 -466.641065 -466.634905 -466.633961 -466.671816  21.031  -942.473337  -946.606112  -951.345687  -880.375047
21820    gdb_21821                 c1cn[nH]c1NC=O       6.06971    1.438480    1.162880   4.1651   62.91 -0.2228 -0.0102  0.2126   940.3557  0.097937 -394.819343 -394.812466 -394.811521 -394.850957  24.717 -1327.010853 -1334.249169 -1341.360101 -1239.224226
21821    gdb_21822                    c1cnoc1NC=O       5.99368    1.516070    1.210010   5.9285   60.77 -0.2400 -0.0293  0.2107   904.9003  0.084718 -414.668956 -414.662293 -414.661348 -414.700814  23.473 -1244.912595 -1251.396646 -1257.914582 -1164.016645
21822    gdb_21823                  c1c(onn1)NC=O       6.28439    1.489900    1.204370   6.0318   57.40 -0.2562 -0.0498  0.2064   890.2732  0.071969 -430.710275 -430.703581 -430.702637 -430.741946  23.236 -1122.236468 -1127.811886 -1133.737453 -1047.600548
21823    gdb_21824               c1c(cn[nH]1)NC=O       5.89878    1.446750    1.161800   5.5531   62.56 -0.2193  0.0063  0.2256   940.5971  0.098315 -394.819428 -394.812698 -394.811754 -394.850813  24.469 -1327.064191 -1334.394751 -1341.506310 -1239.133865
21824    gdb_21825               c1c(nn[nH]1)NC=O       6.11848    1.490060    1.198240   0.7562   58.30 -0.2358 -0.0095  0.2264   902.5544  0.086425 -410.864265 -410.857834 -410.856890 -410.895268  23.147 -1206.595641 -1213.224646 -1219.743209 -1124.802980
21825    gdb_21826                  c1c(con1)NC=O       5.97405    1.458820    1.172500   4.2847   58.01 -0.2402 -0.0220  0.2182   918.9683  0.085160 -414.669791 -414.663297 -414.662353 -414.700942  23.301 -1245.436565 -1252.026665 -1258.545228 -1164.096966
21826    gdb_21827                  c1c(nno1)NC=O       6.09721    1.502160    1.205230   2.8518   54.58 -0.2537 -0.0481  0.2057   884.7800  0.072779 -430.715723 -430.709354 -430.708410 -430.746740  22.555 -1125.655137 -1131.434495 -1137.360062 -1050.608826
21827    gdb_21828                  c1nc(on1)NC=O       6.20454    1.555620    1.243780   4.0952   55.40 -0.2700 -0.0436  0.2264   870.1343  0.073597 -430.737852 -430.731469 -430.730525 -430.769130  22.040 -1139.541284 -1145.311857 -1151.237424 -1064.658752
21828    gdb_21829                 c1c[nH]nc1NC=O       5.98538    1.465950    1.177540   3.1385   62.47 -0.2246  0.0041  0.2287   932.2419  0.098477 -394.828199 -394.821552 -394.820608 -394.859382  24.302 -1332.568072 -1339.950716 -1347.062275 -1244.510989
21829    gdb_21830               c1c(n[nH]n1)NC=O       6.07072    1.494210    1.199070   3.3079   58.18 -0.2417 -0.0152  0.2266   902.5937  0.086941 -410.867802 -410.861332 -410.860388 -410.898897  23.057 -1208.815140 -1215.419672 -1221.938236 -1127.080210
21830    gdb_21831               C(=O)Nc1n[nH]nn1       6.36953    1.490520    1.207870   5.1551   54.93 -0.2614 -0.0356  0.2258   887.9354  0.074337 -426.899276 -426.892810 -426.891866 -426.931027  22.169 -1079.961187 -1085.679049 -1091.604616 -1005.015277
21831    gdb_21832                    c1conc1NC=O       6.05267    1.466750    1.180640   0.6190   58.36 -0.2557 -0.0243  0.2314   914.9752  0.085389 -414.677178 -414.670753 -414.669809 -414.708264  23.094 -1250.071974 -1256.705372 -1263.223935 -1168.691587
21832    gdb_21833                  c1nc(no1)NC=O       6.31335    1.489850    1.205400   4.2393   54.32 -0.2688 -0.0379  0.2310   891.0788  0.073503 -430.735863 -430.729491 -430.728546 -430.767106  22.104 -1138.293168 -1144.070644 -1149.995584 -1063.388674
21833    gdb_21834                  c1c(non1)NC=O       6.02761    1.499050    1.200490   3.5785   54.56 -0.2745 -0.0535  0.2210   887.7852  0.073164 -430.699228 -430.692917 -430.691973 -430.730261  22.249 -1115.304376 -1121.120130 -1127.045697 -1040.268105
21834    gdb_21835                  C(=O)Nc1nnon1       6.45536    1.486540    1.208290   4.0758   51.27 -0.2885 -0.0799  0.2087   873.9524  0.060429 -446.736321 -446.729977 -446.729033 -446.767622  21.694  -989.976396  -994.882262 -1000.214833  -921.485671
21835    gdb_21836                 c1cn[nH]c1OC=O       7.93159    1.204780    1.074320   1.2253   57.79 -0.2526 -0.0236  0.2290  1002.7769  0.085072 -414.689341 -414.682662 -414.681718 -414.720970  23.416 -1257.704366 -1264.178376 -1270.696940 -1176.664716
21836    gdb_21837                    c1cnoc1OC=O       8.00003    1.265140    1.106400   2.6924   55.31 -0.2656 -0.0392  0.2263   963.9456  0.071798 -434.540884 -434.534348 -434.533404 -434.572503  22.457 -1176.817201 -1182.492392 -1188.417960 -1102.508840
21837    gdb_21838                  O=COC1=CN=NO1       9.79858    0.956000    0.871020   2.8589   58.18 -0.2695 -0.0881  0.1814  1157.4010  0.057541 -450.618192 -450.610515 -450.609571 -450.651213  24.895 -1076.724495 -1080.794519 -1086.127090 -1009.673276
21838    gdb_21839               c1c(cn[nH]1)OC=O       7.77677    1.183990    1.063410   3.9091   57.41 -0.2538 -0.0098  0.2441  1012.0988  0.085187 -414.686791 -414.680112 -414.679168 -414.718599  23.338 -1256.104218 -1262.578228 -1269.096792 -1175.176892
21839    gdb_21840               c1c(nn[nH]1)OC=O       8.21382    1.237610    1.089410   5.3774   54.40 -0.2631 -0.0247  0.2384   972.0750  0.073102 -430.727172 -430.720695 -430.719751 -430.758605  22.350 -1132.839488 -1138.551075 -1144.476642 -1058.054220
21840    gdb_21841                  c1c(con1)OC=O       7.88009    1.177120    1.058140   1.0998   53.86 -0.2766 -0.0356  0.2410  1000.8041  0.071810 -434.532949 -434.526443 -434.525499 -434.564606  22.365 -1171.837917 -1177.531934 -1183.457501 -1097.553402
21841    gdb_21842                  c1c(nno1)OC=O       8.20007    1.229420    1.086770   2.4810   51.04 -0.2828 -0.0651  0.2177   960.4909  0.059377 -450.577136 -450.570709 -450.569765 -450.608628  21.795 -1050.961486 -1055.815895 -1061.148467  -982.950805
21842    gdb_21843                  c1nc(on1)OC=O       8.39363    1.297970    1.130810   1.6404   50.67 -0.2983 -0.0563  0.2419   930.2341  0.060326 -450.603725 -450.597342 -450.596398 -450.635341  21.253 -1067.646323 -1072.528343 -1077.860914  -999.713453
21843    gdb_21844                 c1c[nH]nc1OC=O       7.87077    1.240160    1.088340   5.6743   57.76 -0.2549 -0.0059  0.2490   991.0882  0.085240 -414.695038 -414.688402 -414.687458 -414.726468  23.449 -1261.279285 -1267.780278 -1274.298842 -1180.114761
21844    gdb_21845               c1c(n[nH]n1)OC=O       8.30526    1.232040    1.088680   3.2847   53.78 -0.2723 -0.0284  0.2439   972.5489  0.073682 -430.732594 -430.726124 -430.725180 -430.764000  22.185 -1136.241841 -1141.957821 -1147.883388 -1061.439631
21845    gdb_21846                    c1conc1OC=O       8.06920    1.236850    1.084290   3.9730   54.21 -0.2849 -0.0354  0.2495   977.7012  0.072034 -434.542025 -434.535577 -434.534633 -434.573398  22.339 -1177.533189 -1183.263601 -1189.189168 -1103.070461
21846    gdb_21847                  c1nc(no1)OC=O       8.41645    1.266620    1.112440   3.4536   49.88 -0.3036 -0.0519  0.2516   942.7491  0.060571 -450.604448 -450.598174 -450.597230 -450.635741  21.086 -1068.100012 -1073.050430 -1078.383002  -999.964457
21847    gdb_21848                  c1c(non1)OC=O       8.40997    1.224040    1.078410   1.5072   50.63 -0.3074 -0.0684  0.2390   964.7808  0.059711 -450.561793 -450.555422 -450.554478 -450.593229  21.524 -1041.333615 -1046.223165 -1051.555737  -973.287794
21848    gdb_21849                  C(=O)Oc1nnon1       8.61041    1.255260    1.107200   1.2836   47.10 -0.3255 -0.0959  0.2296   931.1983  0.047295 -466.602569 -466.596288 -466.595344 -466.633945  20.818  -918.316751  -922.373597  -927.113172  -856.610653
21849    gdb_21850                 C#Cc1cn[nH]c1O       3.81669    1.912060    1.273880   2.2514   64.98 -0.2168  0.0146  0.2314   866.2556  0.084672 -377.511131 -377.504186 -377.503242 -377.542109  26.097 -1282.551840 -1288.859560 -1295.378124 -1201.359705
21850    gdb_21851               C#Cc1c(cn[nH]1)O       3.65688    1.957460    1.274980   2.7241   66.92 -0.2167 -0.0196  0.1971   865.8826  0.084489 -377.504606 -377.497590 -377.496646 -377.535653  26.247 -1278.457344 -1284.720511 -1291.239074 -1197.308507
21851    gdb_21852               C#Cc1c(nn[nH]1)O       3.78280    1.942400    1.283400   2.3667   63.46 -0.2290 -0.0345  0.1945   849.3560  0.072822 -393.546675 -393.540021 -393.539077 -393.577437  24.777 -1156.251848 -1161.852994 -1167.778561 -1081.301546
21852    gdb_21853               c1c(c2n(n1)CC2)O       4.08127    2.076100    1.400650   1.5887   64.93 -0.2056  0.0318  0.2374   834.1095  0.109403 -378.693802 -378.687145 -378.686201 -378.724907  24.568 -1396.836917 -1405.102465 -1412.807021 -1302.353514
21853    gdb_21854                 C1Cn2c1c(nn2)O       4.36452    2.061400    1.425600   3.7835   61.17 -0.2229  0.0064  0.2293   809.8677  0.097810 -394.737688 -394.731481 -394.730537 -394.768089  23.243 -1275.771605 -1283.430353 -1290.541912 -1187.223810
21854    gdb_21855                OC1=CC(=N)C=NN1       3.99082    1.904020    1.289020   3.3219   66.03 -0.2047 -0.0306  0.1741   866.0969  0.097863 -394.788323 -394.781689 -394.780745 -394.818969  25.432 -1307.545523 -1314.936324 -1322.047884 -1219.151468
21855    gdb_21856                OC1=CC(=N)N=NN1       4.13828    1.914090    1.310880   5.6492   63.08 -0.2223 -0.0582  0.1641   841.8605  0.084476 -410.808117 -410.801250 -410.800306 -410.839277  25.269 -1171.362265 -1177.717676 -1184.236240 -1089.668123
21856    gdb_21857                OC1=CC(=N)N=NO1       2.26619    1.363590    0.901890   2.0402   55.46 -0.2558 -0.0289  0.2269  1167.4630  0.066380 -430.781724 -430.771736 -430.770792 -430.821326  29.661 -1167.071359 -1170.579761 -1176.505329 -1097.412212
21857    gdb_21858                OC1=CC(=N)NN=C1       3.94702    1.904550    1.284660   3.4887   66.00 -0.2072 -0.0483  0.1589   869.1387  0.097719 -394.790343 -394.783767 -394.782823 -394.820915  25.370 -1308.813092 -1316.240288 -1323.351848 -1220.372601
21858    gdb_21859                OC1=CC(=O)N=NO1       2.30046    1.265320    0.838330   2.2593   49.63 -0.2662 -0.0582  0.2080  1213.9899  0.054717 -450.681937 -450.672081 -450.671137 -450.722618  28.379 -1116.725057 -1119.427738 -1124.760309 -1054.480556
21859    gdb_21860                  OC1=CC=NNC1=N       3.41782    2.345280    1.390870   2.4955   66.15 -0.2039 -0.0386  0.1653   813.7676  0.098238 -394.788955 -394.782547 -394.781603 -394.819391  24.873 -1307.942109 -1315.474727 -1322.586287 -1219.416277
21860    gdb_21861                  OC1=CC=NOC1=N       3.57853    2.364610    1.423800   1.4420   61.91 -0.2384 -0.0632  0.1752   785.7113  0.085193 -414.652030 -414.645889 -414.644945 -414.682278  23.491 -1234.291378 -1241.102988 -1247.621551 -1152.385138
21861    gdb_21862                  c1cnoc(=O)c1O       3.59814    2.384110    1.433970   3.4973   56.50 -0.2602 -0.0777  0.1825   767.4281  0.073088 -434.549940 -434.543961 -434.543016 -434.580083  22.480 -1182.499922 -1188.524636 -1194.449576 -1107.265358
21862    gdb_21863                  c1c(nnn1C=O)O       7.96586    1.334850    1.143270   3.9169   56.33 -0.2525 -0.0734  0.1791   928.9564  0.072446 -430.721562 -430.715065 -430.714121 -430.752383  23.265 -1129.319162 -1135.018199 -1140.943766 -1054.149859
21863    gdb_21864                 c1c(c(cnn1)O)O       3.51964    2.296710    1.389810   5.0222   58.93 -0.2300 -0.0269  0.2031   796.8605  0.085132 -414.675937 -414.669540 -414.668596 -414.706257  24.354 -1249.293235 -1255.944203 -1262.462767 -1167.432176
21864    gdb_21865                  OC1=CN=NOC1=N       3.45932    2.389520    1.413290   3.5313   59.24 -0.2545 -0.0851  0.1694   776.7355  0.071651 -430.669302 -430.662801 -430.661857 -430.700097  24.009 -1096.525542 -1102.222069 -1108.147636 -1021.339923
21865    gdb_21866                  OC1=CNN=CC1=N       3.40897    2.303220    1.374530   4.7604   67.34 -0.1952 -0.0243  0.1709   820.2465  0.097971 -394.776419 -394.769804 -394.768860 -394.806996  25.430 -1300.075656 -1307.478380 -1314.589939 -1211.638303
21866    gdb_21867                OC1=NC(=N)C=NN1       3.93476    2.062300    1.353110   3.7526   60.86 -0.2318 -0.0427  0.1891   819.9583  0.086768 -410.860459 -410.854115 -410.853171 -410.891067  23.827 -1204.207341 -1210.890940 -1217.409503 -1122.166815
21867    gdb_21868                OC1=NC(=N)C=NO1       4.04965    2.057130    1.364170   2.4215   57.26 -0.2638 -0.0654  0.1984   803.7860  0.073158 -430.705592 -430.699369 -430.698425 -430.736191  22.969 -1119.297843 -1125.168818 -1131.094385 -1043.989233
21868    gdb_21869                OC1=NC(=N)N=NN1       4.12505    2.072000    1.392730   4.2624   57.56 -0.2537 -0.0724  0.1814   791.5324  0.073923 -426.881535 -426.875284 -426.874339 -426.912251  23.135 -1068.828550 -1074.681326 -1080.606266  -993.233168
21869    gdb_21870                OC1=NC(=N)N=NO1       2.43378    1.308780    0.877770   0.9469   50.55 -0.2776 -0.0348  0.2428  1169.4585  0.055036 -446.856209 -446.846243 -446.845299 -446.896172  28.842 -1065.207195 -1067.840223 -1073.172794 -1002.151953
21870    gdb_21871                OC1=NC(=N)NN=N1       4.20165    2.068810    1.386250   1.7033   57.22 -0.2525 -0.0890  0.1635   792.2728  0.074741 -426.888694 -426.882642 -426.881698 -426.919066  22.510 -1073.320887 -1079.298537 -1085.224105  -997.509642
21871    gdb_21872                OC1=NC(=N)ON=N1       4.22211    2.069550    1.388800   3.0724   53.93 -0.2771 -0.1159  0.1612   780.3645  0.060159 -446.731116 -446.724870 -446.723926 -446.762104  22.590  -986.710212  -991.677573  -997.010145  -918.023077
21872    gdb_21873             C(#N)c1nc([nH]n1)O       7.17222    1.385680    1.161310   6.1473   55.04 -0.2709 -0.0424  0.2285   905.0196  0.062973 -409.676885 -409.670668 -409.669724 -409.707329  22.463 -1089.355624 -1094.341811 -1099.674382 -1020.583148
21873    gdb_21874                c1c(=O)nc(on1)O       4.07962    2.057890    1.367890   3.9905   51.60 -0.2688 -0.0814  0.1873   785.6154  0.060624 -450.597637 -450.591532 -450.590588 -450.628242  22.099 -1063.826048 -1068.882515 -1074.215087  -995.258767
21874    gdb_21875                OC1=NC(=O)N=NO1       2.33275    1.331100    0.887280   1.6385   45.56 -0.2975 -0.0296  0.2679  1151.5556  0.044471 -466.765846 -466.756313 -466.755368 -466.805860  26.631 -1020.774538 -1022.790724 -1027.529672  -964.488863
21875    gdb_21876             c1(=O)[nH]nnc(n1)O       4.23264    2.072510    1.391270   3.4265   51.74 -0.2711 -0.0997  0.1714   773.4256  0.062395 -446.789041 -446.783153 -446.782209 -446.819332  21.482 -1023.058671 -1028.250680 -1033.583252  -953.934162
21876    gdb_21877                c1nc(n(n1)C=O)O       3.75886    2.081170    1.339520   3.9764   54.35 -0.2698 -0.0538  0.2160   811.4162  0.073746 -430.756066 -430.749724 -430.748780 -430.786794  22.591 -1150.970733 -1156.767033 -1162.692601 -1075.743071
21877    gdb_21878                  OC1=NC=NNC1=N       3.41990    2.478720    1.437110   1.2274   61.57 -0.2223 -0.0532  0.1691   779.8732  0.086936 -410.852385 -410.846200 -410.845256 -410.882759  23.507 -1199.140834 -1205.924206 -1212.442769 -1116.953470
21878    gdb_21879                  OC1=NC=NOC1=N       3.40737    2.523940    1.449930   2.1525   57.53 -0.2560 -0.0781  0.1779   762.7690  0.073279 -430.700425 -430.694255 -430.693311 -430.731027  22.770 -1116.055504 -1121.959737 -1127.885304 -1040.748777
21879    gdb_21880                c1nc(c(=O)on1)O       3.43521    2.538150    1.459660   4.0927   52.13 -0.2770 -0.0927  0.1843   744.7442  0.061119 -450.598444 -450.592449 -450.591505 -450.628822  21.834 -1064.332448 -1069.457941 -1074.790513  -995.622722
21880    gdb_21881                  c1cn(nc1O)C=O       5.25277    1.527100    1.183140   3.2796   61.03 -0.2489 -0.0440  0.2049   915.9019  0.085182 -414.696449 -414.690024 -414.689080 -414.727178  23.738 -1262.164700 -1268.798098 -1275.316661 -1180.560292
21881    gdb_21882                  c1nc(nn1C=O)O       5.84521    1.503750    1.196050   4.1837   56.03 -0.2633 -0.0621  0.2012   894.6799  0.073654 -430.755130 -430.748826 -430.747882 -430.785832  22.595 -1150.383384 -1156.203530 -1162.129098 -1075.139408
21882    gdb_21883                c1c(nn(n1)C=O)O       7.27624    1.390660    1.167520   3.7219   57.22 -0.2645 -0.0649  0.1996   913.2607  0.073385 -430.733716 -430.727388 -430.726444 -430.764376  22.736 -1136.945907 -1142.750992 -1148.676560 -1061.675575
21883    gdb_21884                C(=O)n1nc(nn1)O       7.89716    1.398510    1.188110   2.4816   52.39 -0.2862 -0.0911  0.1951   888.3005  0.061015 -446.769004 -446.762749 -446.761805 -446.799656  21.905 -1010.485273 -1015.446986 -1020.779558  -941.587295
21884    gdb_21885                 c1c2n(nc1O)CC2       6.47439    1.641550    1.338650   2.5883   64.92 -0.2117  0.0286  0.2403   868.6470  0.109739 -378.706658 -378.700274 -378.699330 -378.737313  24.196 -1404.904172 -1413.341031 -1421.045586 -1310.138391
21885    gdb_21886                 C1Cn2c1nc(n2)O       6.70165    1.693910    1.380670   3.6975   60.15 -0.2278  0.0171  0.2449   835.2778  0.098259 -394.767915 -394.761678 -394.760734 -394.798636  23.011 -1294.739320 -1302.379242 -1309.490801 -1206.392328
21886    gdb_21887                   c1cc(nnc1O)O       5.86334    1.610500    1.263460   1.4255   59.64 -0.2354 -0.0515  0.1839   865.9959  0.085659 -414.695732 -414.689624 -414.688679 -414.725833  23.767 -1261.714776 -1268.547094 -1275.065030 -1179.716292
21887    gdb_21888               C#Cc1cc(n[nH]1)O       7.62578    1.289520    1.103000   1.7016   67.18 -0.2251 -0.0217  0.2033   980.2014  0.084667 -377.513251 -377.506349 -377.505404 -377.544104  26.077 -1283.882159 -1290.216862 -1296.734798 -1202.611586
21888    gdb_21889               c1c([nH]nc1O)C#N       7.60191    1.297350    1.108220   2.8889   60.96 -0.2494 -0.0472  0.2022   952.4084  0.074413 -393.615585 -393.609080 -393.608136 -393.646247  23.874 -1199.493494 -1205.188138 -1211.113705 -1124.480440
21889    gdb_21890                OC1=NNC(=N)C=C1       5.67225    1.607790    1.252710   2.3207   65.61 -0.2022 -0.0526  0.1497   888.9849  0.097983 -394.796642 -394.790152 -394.789208 -394.827160  25.192 -1312.765771 -1320.246933 -1327.358493 -1224.291394
21890    gdb_21891                OC1=NNC(=N)C=N1       5.86853    1.661220    1.294720   0.7737   61.74 -0.2136 -0.0790  0.1346   853.2639  0.086290 -410.844351 -410.838009 -410.837065 -410.874906  24.075 -1194.099426 -1200.784280 -1207.302843 -1112.025642
21891    gdb_21892               c1cc(n[nH]c1=O)O       5.73297    1.612130    1.258290   3.0255   59.81 -0.2266 -0.0636  0.1630   866.5222  0.086164 -414.703352 -414.697149 -414.696204 -414.733638  23.808 -1266.496395 -1273.269099 -1279.787035 -1184.614000
21892    gdb_21893             c1c(=O)[nH]nc(n1)O       5.92381    1.662300    1.298050   2.5132   55.95 -0.2408 -0.0876  0.1532   832.5135  0.074335 -430.747841 -430.741786 -430.740842 -430.778088  22.763 -1145.809471 -1151.785867 -1157.711434 -1070.279978
21893    gdb_21894               c1c([nH]nc1O)C=O       7.65737    1.285480    1.100700   1.2553   60.83 -0.2397 -0.0676  0.1722   970.5012  0.085275 -414.694059 -414.687388 -414.686444 -414.724961  24.399 -1260.664953 -1267.143984 -1273.662547 -1179.169105
21894    gdb_21895                 C#Cc1c[nH]nc1O       3.79061    1.905680    1.268140   2.4563   65.34 -0.2174  0.0009  0.2183   871.4974  0.084691 -377.512688 -377.505780 -377.504836 -377.543566  26.183 -1283.528871 -1289.859810 -1296.378373 -1202.273986
21895    gdb_21896             c1c(c(n[nH]1)O)C#N       3.77989    1.929680    1.277500   5.6410   59.33 -0.2504 -0.0225  0.2279   845.4166  0.074762 -393.618946 -393.612519 -393.611575 -393.649586  23.680 -1201.602551 -1207.346141 -1213.271709 -1126.575693
21896    gdb_21897             c1c(c(n[nH]1)O)C=O       3.61271    1.873700    1.233800   3.7757   59.05 -0.2447 -0.0402  0.2045   879.4657  0.085509 -414.693770 -414.687102 -414.686157 -414.724730  24.343 -1260.483603 -1266.964516 -1273.482452 -1179.024150
21897    gdb_21898                  OC1=NNC=CC1=N       3.37771    2.399170    1.402780   4.6480   66.16 -0.1993 -0.0210  0.1783   808.4357  0.098533 -394.794414 -394.787931 -394.786987 -394.824860  25.123 -1311.367681 -1318.853236 -1325.964795 -1222.848124
21898    gdb_21899               C#Cc1c(n[nH]n1)O       3.80365    1.968900    1.297350   1.6677   61.62 -0.2328 -0.0250  0.2078   842.7956  0.073139 -393.549805 -393.543125 -393.542181 -393.580555  24.822 -1158.215952 -1163.800782 -1169.726349 -1083.258119
21899    gdb_21900             C(#N)c1c(n[nH]n1)O       3.79810    1.992040    1.306700   5.4018   55.71 -0.2671 -0.0502  0.2169   817.6575  0.062994 -409.652808 -409.646568 -409.645624 -409.683332  22.499 -1074.247090 -1079.218844 -1084.551415 -1005.524814
21900    gdb_21901             C(=O)c1c(n[nH]n1)O       3.68794    1.912390    1.259350   4.4227   55.42 -0.2554 -0.0607  0.1946   853.1249  0.073641 -430.726315 -430.719795 -430.718851 -430.757232  23.239 -1132.301712 -1137.986316 -1143.911884 -1057.192650
21901    gdb_21902                  C#Cc1cc(no1)O       7.83967    1.305380    1.119050   1.7108   63.86 -0.2498 -0.0461  0.2036   958.1457  0.071756 -397.361725 -397.355146 -397.354202 -397.392402  24.606 -1201.069169 -1206.718005 -1212.643572 -1126.425718
21902    gdb_21903                  c1c(onc1O)C#N       7.79827    1.313050    1.123820   3.7570   57.45 -0.2824 -0.0734  0.2090   931.4913  0.061327 -413.460692 -413.454465 -413.453521 -413.491198  22.570 -1114.567681 -1119.548220 -1124.880791 -1046.194300
21903    gdb_21904                OC1=NOC(=N)C=C1       5.61924    1.648320    1.274470   2.6342   61.80 -0.2343 -0.0733  0.1610   864.7230  0.084574 -414.645534 -414.639150 -414.638206 -414.676137  24.231 -1230.215079 -1236.874205 -1243.392768 -1148.531605
21904    gdb_21905                OC1=NOC(=N)C=N1       5.79704    1.700020    1.314530   1.0106   57.57 -0.2517 -0.0969  0.1548   830.7740  0.072829 -430.691831 -430.685582 -430.684637 -430.722465  23.139 -1110.662692 -1116.517351 -1122.442291 -1035.376045
21905    gdb_21906                  C#Cc1nc(no1)O       7.50930    1.386160    1.170160   3.1490   58.81 -0.2662 -0.0660  0.2002   910.9557  0.060241 -413.423301 -413.416894 -413.415950 -413.453885  23.389 -1091.104492 -1095.972079 -1101.304650 -1022.780057
21906    gdb_21907                C(#N)c1nc(no1)O       7.50111    1.392540    1.174500   2.7756   52.87 -0.2967 -0.0957  0.2010   885.9630  0.049630 -429.518512 -429.512429 -429.511485 -429.548924  21.505 -1002.246080 -1006.427800 -1011.167375  -940.191087
21907    gdb_21908                  c1cc(=O)onc1O       5.69558    1.646920    1.277520   4.4059   55.92 -0.2593 -0.0873  0.1720   845.0994  0.072431 -434.545669 -434.539476 -434.538532 -434.576090  23.213 -1179.819831 -1185.710258 -1191.635826 -1104.759715
21908    gdb_21909                c1c(=O)onc(n1)O       5.87716    1.697680    1.317190   2.4159   51.90 -0.2750 -0.1133  0.1616   811.8209  0.060622 -450.588878 -450.582814 -450.581870 -450.619329  22.169 -1058.329697 -1063.411892 -1068.744463  -989.665779
21909    gdb_21910                  c1c(onc1O)C=O       7.79499    1.290810    1.107430   3.7112   56.94 -0.2749 -0.0853  0.1896   956.1944  0.071939 -434.536296 -434.529783 -434.528839 -434.567223  23.347 -1173.938190 -1179.627814 -1185.553381 -1099.195593
21910    gdb_21911                C(=O)c1nc(no1)O       7.65381    1.357280    1.152840   3.6952   52.01 -0.2875 -0.1054  0.1821   912.3009  0.060331 -450.597429 -450.591037 -450.590093 -450.628309  22.300 -1063.695526 -1068.571898 -1073.904470  -995.300810
21911    gdb_21912                    C#Cc1conc1O       3.80581    1.904930    1.269500   1.1864   61.05 -0.2453 -0.0280  0.2173   857.4655  0.071814 -397.361082 -397.354475 -397.353531 -397.391829  24.734 -1200.665680 -1206.296946 -1212.222514 -1126.066156
21912    gdb_21913                c1c(c(no1)O)C#N       3.79151    1.928100    1.278130   2.5662   55.32 -0.2871 -0.0532  0.2339   832.1509  0.061627 -413.464232 -413.458025 -413.457080 -413.494790  22.488 -1116.789062 -1121.782152 -1127.114096 -1048.448312
21913    gdb_21914                c1c(c(no1)O)C=O       3.61874    1.871640    1.233610   1.7746   54.61 -0.2648 -0.0656  0.1992   867.0789  0.072257 -434.539298 -434.532780 -434.531835 -434.570275  23.279 -1175.821972 -1181.508458 -1187.433398 -1101.110750
21914    gdb_21915                  c1conc(c1=O)O       3.38763    2.423250    1.412710   2.8034   56.23 -0.2555 -0.0639  0.1917   776.9010  0.072780 -434.530794 -434.524673 -434.523729 -434.561120  22.975 -1170.485635 -1176.421243 -1182.346810 -1095.365905
21915    gdb_21916                 OC1CN2N=CC=C12       5.08711    1.797390    1.416830   1.3183   64.26 -0.2459  0.0157  0.2616   835.2701  0.109807 -378.696417 -378.690051 -378.689107 -378.727091  23.948 -1398.477853 -1406.926006 -1414.630562 -1303.723994
21916    gdb_21917                 OC1CN2N=CN=C12       5.16834    1.841770    1.447060   2.5019   59.52 -0.2645  0.0015  0.2660   807.3049  0.098212 -394.753396 -394.747159 -394.746215 -394.784026  22.861 -1285.628517 -1293.268439 -1300.379998 -1197.224421
21917    gdb_21918                 OC1CN2N=NC=C12       5.22631    1.790000    1.422420   3.6486   60.24 -0.2614 -0.0035  0.2579   816.2163  0.097642 -394.729775 -394.723546 -394.722602 -394.760307  23.085 -1270.806126 -1278.451069 -1285.562628 -1182.340535
21918    gdb_21919              c1c(c([nH]n1)CO)O       3.33432    1.842190    1.209350   2.4625   60.10 -0.2060  0.0248  0.2308   929.6563  0.108251 -415.861201 -415.853448 -415.852504 -415.893690  27.602 -1365.205443 -1372.782614 -1380.487170 -1271.334489
21919    gdb_21920              C(c1c(nn[nH]1)O)O       3.58408    1.803850    1.219940   4.2334   56.51 -0.2224  0.0018  0.2242   908.3090  0.096578 -431.906612 -431.899239 -431.898295 -431.938841  26.161 -1245.097083 -1252.023527 -1259.135087 -1157.440351
21920    gdb_21921                 C(c1c(nno1)O)O       3.61406    1.929150    1.293000   2.5445   52.98 -0.2485 -0.0446  0.2039   855.2525  0.082761 -451.758862 -451.751481 -451.750537 -451.791202  25.741 -1164.653566 -1170.686438 -1177.205001 -1083.804052
21921    gdb_21922              c1c(c([nH]n1)O)CO       3.77556    1.864840    1.291660   1.8665   59.04 -0.2131  0.0364  0.2495   881.6558  0.109654 -415.872085 -415.865092 -415.864148 -415.903301  26.262 -1372.035251 -1380.089329 -1387.793884 -1277.365478
21922    gdb_21923                c1c([nH]nc1O)CO       6.79975    1.221760    1.066210   1.4423   59.90 -0.2197  0.0178  0.2374  1038.6450  0.108837 -415.874484 -415.867102 -415.866158 -415.906389  27.169 -1373.540645 -1381.350622 -1389.055177 -1279.303226
21923    gdb_21924                   c1c(onc1O)CO       5.43447    1.317270    1.078220   1.1684   56.41 -0.2528 -0.0077  0.2451  1012.1864  0.095653 -435.725372 -435.718189 -435.717245 -435.757266  26.019 -1292.242461 -1299.288760 -1306.400319 -1204.735704
21924    gdb_21925                   c1c(nncn1)CO       5.28062    1.602000    1.238610   3.0840   61.33 -0.2354 -0.0699  0.1656   901.6491  0.096616 -394.778287 -394.771343 -394.770398 -394.810342  24.302 -1301.247843 -1308.444116 -1315.555048 -1213.737948
21925    gdb_21926                   c1c(ncnn1)CO       5.35925    1.580180    1.229700   4.3854   61.35 -0.2346 -0.0691  0.1656   905.8256  0.096616 -394.779471 -394.772554 -394.771610 -394.811245  24.275 -1301.990814 -1309.204030 -1316.315589 -1214.304589
21926    gdb_21927                   c1c(nnnn1)CO       5.47041    1.590020    1.241480   5.7701   57.67 -0.2540 -0.0883  0.1657   884.4502  0.082908 -410.773099 -410.766052 -410.765107 -410.805077  24.237 -1149.388155 -1155.630615 -1162.148551 -1068.207316
21927    gdb_21928              c1c(c(n[nH]1)O)CO       3.50473    1.765360    1.182920   0.9966   59.32 -0.2142  0.0338  0.2480   941.0905  0.108237 -415.870226 -415.862484 -415.861540 -415.903267  27.646 -1370.868712 -1378.452785 -1386.157341 -1277.344143
21928    gdb_21929                 c1c(c(no1)O)CO       3.51703    1.767670    1.185080   3.0578   55.62 -0.2519  0.0020  0.2540   926.8498  0.095504 -435.720906 -435.713554 -435.712610 -435.753210  26.136 -1289.440006 -1296.380256 -1303.491815 -1202.190527
21929    gdb_21930              C(c1[nH]nc(n1)O)O       7.01545    1.301380    1.105680   4.4744   55.37 -0.2289  0.0180  0.2469   988.1744  0.097008 -431.940321 -431.932888 -431.931944 -431.973060  26.087 -1266.249784 -1273.138577 -1280.250137 -1178.913081
21930    gdb_21931                 C(c1nc(no1)O)O       6.85559    1.300020    1.126430   2.3780   51.84 -0.2701 -0.0268  0.2433   970.9265  0.084034 -451.790591 -451.783467 -451.782523 -451.822964  24.947 -1184.563800 -1190.757941 -1197.276504 -1103.734993
21931    gdb_21932                   c1cnnc(n1)CO       5.22996    1.662850    1.271600   3.6849   61.94 -0.2505 -0.0849  0.1656   884.0325  0.096723 -394.782809 -394.776097 -394.775153 -394.814262  23.986 -1304.085439 -1311.427294 -1318.538854 -1216.197783
21932    gdb_21933                   c1nc(nnn1)CO       5.44835    1.655970    1.280000   2.4676   57.63 -0.2671 -0.1056  0.1615   863.3936  0.083828 -410.806923 -410.800033 -410.799088 -410.839557  23.588 -1170.613019 -1176.953998 -1183.471934 -1089.843826
21933    gdb_21934          C(c1[nH]c(=O)[nH]n1)O       5.05883    1.438580    1.149030   4.3077   56.08 -0.2208  0.0100  0.2307   962.0047  0.097019 -431.954171 -431.946822 -431.945878 -431.986171  26.200 -1274.940783 -1281.882288 -1288.993847 -1187.140351
21934    gdb_21935                c1c(n[nH]c1O)CO       5.31696    1.310140    1.080660   1.9180   59.90 -0.2156  0.0366  0.2521  1028.2029  0.107990 -415.866527 -415.858806 -415.857862 -415.898908  27.828 -1368.547556 -1376.144807 -1383.849363 -1274.608831
21935    gdb_21936              c1c(c(n[nH]1)CO)O       3.63140    1.913850    1.303880   1.7042   59.46 -0.2095  0.0180  0.2275   877.6942  0.109400 -415.867909 -415.860843 -415.859899 -415.899156  26.669 -1369.414773 -1377.423043 -1385.127599 -1274.764453
21936    gdb_21937              C(c1c(n[nH]n1)O)O       3.33803    1.863160    1.296300   2.2491   55.77 -0.2396 -0.0077  0.2319   886.5495  0.097124 -431.912378 -431.905024 -431.904080 -431.944757  26.174 -1248.715300 -1255.653667 -1262.765226 -1161.152694
21937    gdb_21938                 OCC1=NOC(=N)O1       7.01974    1.320600    1.121070   1.4831   53.66 -0.2610 -0.0150  0.2460   971.5470  0.083242 -451.773511 -451.766442 -451.765498 -451.805262  24.891 -1173.845946 -1180.074600 -1186.593164 -1092.626828
21938    gdb_21939             C(c1[nH]c(=O)on1)O       7.13411    1.279340    1.093240   6.8173   52.50 -0.2564 -0.0018  0.2546   984.8915  0.083398 -451.803412 -451.796010 -451.795065 -451.836445  25.318 -1192.609092 -1198.628786 -1205.146722 -1112.194442
21939    gdb_21940                C(c1noc(=O)o1)O       7.13726    1.319940    1.121730   5.2601   48.93 -0.2863 -0.0172  0.2691   953.2026  0.070940 -471.676354 -471.669300 -471.668356 -471.708539  23.872 -1125.149992 -1130.499507 -1136.425074 -1050.940778
21940    gdb_21941                 C(c1c(non1)O)O       3.59385    1.790420    1.206960   2.7879   52.17 -0.2766 -0.0430  0.2336   900.9093  0.083338 -451.745365 -451.738204 -451.737260 -451.777298  25.292 -1156.184077 -1162.355001 -1168.873564 -1075.079167
21941    gdb_21942                  c1cn[nH]c1CCO       6.71017    1.036800    0.964780   2.4235   66.64 -0.2342  0.0241  0.2583  1178.5003  0.132473 -379.937415 -379.929613 -379.928669 -379.970684  27.678 -1549.363647 -1558.687803 -1567.578350 -1442.867212
21942    gdb_21943                     c1cnoc1CCO       6.88404    1.070930    0.981120   2.5196   63.49 -0.2547 -0.0098  0.2449  1144.4836  0.119246 -399.790492 -399.782884 -399.781940 -399.823451  26.681 -1469.439080 -1477.996421 -1486.293972 -1369.485682
21943    gdb_21944                c1c([nH]nn1)CCO       6.98328    1.034250    0.964600   4.5081   62.85 -0.2529  0.0002  0.2531  1158.3738  0.120332 -395.973372 -395.965728 -395.964784 -396.006485  26.655 -1423.322816 -1431.856939 -1440.154490 -1323.105864
21944    gdb_21945                   c1c(onn1)CCO       7.22144    1.061180    0.976960   3.5617   60.05 -0.2718 -0.0376  0.2342  1127.9914  0.106676 -415.832124 -415.824528 -415.823584 -415.865066  26.240 -1346.959364 -1354.635054 -1362.339609 -1253.372671
21945    gdb_21946                c1c(cn[nH]1)CCO       6.75459    1.012370    0.941600   2.2791   66.32 -0.2358  0.0238  0.2596  1197.2513  0.132446 -379.935140 -379.927340 -379.926396 -379.968347  27.722 -1547.936064 -1557.261475 -1566.152022 -1441.400723
21946    gdb_21947                c1c(nn[nH]1)CCO       6.85347    1.041770    0.968090   3.3191   62.90 -0.2492 -0.0023  0.2469  1156.8411  0.120443 -395.974720 -395.967161 -395.966217 -396.007694  26.685 -1424.168699 -1432.756159 -1441.053711 -1323.864522
21947    gdb_21948                   c1c(con1)CCO       6.83914    1.009420    0.937030   2.9016   62.54 -0.2574 -0.0114  0.2461  1183.9329  0.119271 -399.785245 -399.777636 -399.776692 -399.818305  26.646 -1466.146541 -1474.703253 -1483.000805 -1366.256520
21948    gdb_21949                   c1c(nno1)CCO       6.88827    1.036430    0.960490   2.5095   59.44 -0.2656 -0.0415  0.2241  1146.8196  0.106851 -415.829764 -415.822269 -415.821325 -415.862616  26.156 -1345.478442 -1353.217511 -1360.922066 -1251.835274
21949    gdb_21950                c1nc([nH]n1)CCO       6.97612    1.058820    0.978680   2.0273   62.39 -0.2565  0.0093  0.2658  1145.3497  0.121274 -396.002313 -395.994776 -395.993831 -396.035405  26.345 -1441.483554 -1450.084820 -1458.381744 -1341.253424
21950    gdb_21951                   c1nc(on1)CCO       7.64773    1.082410    0.959450   2.4366   58.65 -0.2789 -0.0239  0.2550  1129.3685  0.107600 -415.855848 -415.848338 -415.847394 -415.889230  25.586 -1361.846387 -1369.576043 -1377.280599 -1268.535799
21951    gdb_21952                  c1c[nH]nc1CCO       6.67490    1.043970    0.969400   2.8859   66.56 -0.2415  0.0244  0.2659  1175.6868  0.132255 -379.937794 -379.929953 -379.929008 -379.971475  27.839 -1549.601473 -1558.901156 -1567.791076 -1443.363571
21952    gdb_21953                c1[nH]nc(n1)CCO       7.00549    1.076620    0.986800   3.1438   62.35 -0.2592  0.0096  0.2688  1136.9776  0.120960 -396.001457 -395.993881 -395.992936 -396.034362  26.514 -1440.946407 -1449.523200 -1457.820124 -1340.598932
21953    gdb_21954                c1c(n[nH]n1)CCO       6.97301    1.042230    0.971560   1.3423   62.39 -0.2618 -0.0040  0.2579  1154.2650  0.120953 -395.979656 -395.972032 -395.971088 -396.012968  26.473 -1427.266083 -1435.812756 -1444.110307 -1327.174005
21954    gdb_21955                C(CO)c1n[nH]nn1       7.06199    1.066270    0.994620   1.3936   58.80 -0.2706 -0.0288  0.2418  1118.6723  0.108877 -412.020443 -412.013037 -412.012092 -412.053597  25.449 -1304.256121 -1312.050410 -1319.754338 -1210.442271
21955    gdb_21956                     c1conc1CCO       7.24909    1.062140    0.937120   1.4322   62.65 -0.2612 -0.0064  0.2548  1166.4487  0.119062 -399.788574 -399.780947 -399.780003 -399.821672  26.820 -1468.235518 -1476.780936 -1485.078487 -1368.369343
21956    gdb_21957                   c1nc(no1)CCO       7.03483    1.066680    0.984160   2.2378   58.63 -0.2734 -0.0278  0.2456  1124.6161  0.107943 -415.854064 -415.846702 -415.845758 -415.886761  25.501 -1360.726911 -1368.549438 -1376.253994 -1266.986479
21957    gdb_21958                   c1c(non1)CCO       7.52181    1.052720    0.934140   2.6990   58.90 -0.2776 -0.0423  0.2353  1151.3169  0.106977 -415.812817 -415.805309 -415.804365 -415.845908  25.877 -1334.844047 -1342.574958 -1350.279514 -1241.350854
21958    gdb_21959                   C(CO)c1nnon1       7.06973    1.063700    0.986470   2.3369   55.71 -0.2871 -0.0734  0.2136  1108.8661  0.094864 -431.857319 -431.849970 -431.849026 -431.890141  25.142 -1214.165282 -1221.106786 -1228.218346 -1126.880662
21959    gdb_21960                   c1cnn(c1)CCO       6.60140    1.107840    1.020910   1.0263   66.92 -0.2399  0.0210  0.2610  1129.0027  0.132427 -379.933044 -379.925419 -379.924475 -379.966024  27.175 -1546.620805 -1556.056030 -1564.946578 -1439.943020
21960    gdb_21961                   c1cn(nn1)CCO       6.81307    1.101980    1.025540   3.0896   62.87 -0.2587 -0.0019  0.2567  1108.8070  0.120330 -395.969262 -395.961759 -395.960815 -396.002219  26.239 -1420.743754 -1429.366356 -1437.663907 -1320.428911
21961    gdb_21962                   c1ncn(n1)CCO       6.96073    1.103590    1.019420   2.3734   62.32 -0.2621  0.0060  0.2681  1108.5653  0.121178 -395.994886 -395.987453 -395.986509 -396.027607  25.880 -1436.823045 -1445.489572 -1453.787123 -1336.360109
21962    gdb_21963                     c1nncn1CCO       6.94065    1.077040    1.005470   5.6990   61.73 -0.2499  0.0162  0.2661  1121.1384  0.120315 -395.982031 -395.974421 -395.973477 -396.015070  26.304 -1428.756417 -1437.311875 -1445.609426 -1328.493029
21963    gdb_21964                     c1nnnn1CCO       7.06996    1.099950    1.024560   4.7431   58.66 -0.2843 -0.0179  0.2663  1090.2128  0.108308 -412.010280 -412.002881 -412.001937 -412.043188  25.293 -1297.878747 -1305.677429 -1313.381985 -1203.910529
21964    gdb_21965                   c1cnn(n1)CCO       6.79005    1.134950    1.053630   1.5093   63.11 -0.2598 -0.0026  0.2572  1090.5874  0.120736 -395.976080 -395.968518 -395.967574 -396.009281  26.013 -1425.022111 -1433.607689 -1441.905240 -1324.860379
21965    gdb_21966                   c1nnn(n1)CCO       7.18900    1.129970    1.047200   3.1025   59.05 -0.2879 -0.0254  0.2625  1073.6832  0.108617 -412.015332 -412.007890 -412.006946 -412.048397  25.081 -1301.048923 -1308.820622 -1316.525177 -1207.179224
21966    gdb_21967                   C(CO)n1nnnn1       7.31646    1.126200    1.055450   4.6819   55.29 -0.3004 -0.0473  0.2531  1054.2623  0.095755 -428.036303 -428.028908 -428.027963 -428.069497  24.476 -1165.604243 -1172.516254 -1179.627186 -1078.192866
21967    gdb_21968            c1cc([nH]c1)N(=O)=O       5.33300    1.716290    1.298420   4.5438   63.79 -0.2488 -0.0775  0.1713   848.3468  0.085713 -414.619764 -414.613625 -414.612680 -414.650298  22.756 -1214.044172 -1220.857038 -1227.374974 -1132.317400
21968    gdb_21969               c1cc(oc1)N(=O)=O       5.44078    1.743530    1.320400   4.8973   59.02 -0.2676 -0.0884  0.1793   826.7670  0.072826 -434.476794 -434.470778 -434.469834 -434.507435  21.629 -1136.600149 -1142.601645 -1148.527213 -1061.678085
21969    gdb_21970               c1c(ocn1)N(=O)=O       5.62540    1.739500    1.328650   2.8899   53.78 -0.2935 -0.1027  0.1908   805.5885  0.061363 -450.531303 -450.525428 -450.524484 -450.561932  20.427 -1022.200866 -1027.401660 -1032.734232  -953.648645
21970    gdb_21971               c1coc(n1)N(=O)=O       5.58266    1.794770    1.358140   4.8413   54.13 -0.2890 -0.1037  0.1853   796.3061  0.061029 -450.526336 -450.520429 -450.519485 -450.557134  20.567 -1019.084029 -1024.264743 -1029.597314  -950.637857
21971    gdb_21972              c1c[nH]cc1N(=O)=O       5.36001    1.656750    1.265570   6.3043   60.80 -0.2448 -0.0631  0.1817   863.5924  0.085739 -414.617625 -414.611411 -414.610467 -414.648341  22.942 -1212.701931 -1219.467733 -1225.986296 -1131.089365
21972    gdb_21973            c1c(nc[nH]1)N(=O)=O       5.50632    1.709120    1.304280   7.2320   56.54 -0.2664 -0.0704  0.1961   830.6711  0.074130 -430.671616 -430.665586 -430.664642 -430.702320  21.646 -1097.977598 -1103.969681 -1109.895249 -1022.734876
21973    gdb_21974                 c1cocc1N(=O)=O       5.45754    1.653590    1.269070   3.8849   55.97 -0.2652 -0.0820  0.1832   847.0352  0.072927 -434.478256 -434.472220 -434.471276 -434.508961  21.706 -1137.517567 -1143.506513 -1149.432081 -1062.635663
21974    gdb_21975               c1c(nco1)N(=O)=O       5.60519    1.705130    1.307410   4.5429   51.86 -0.2904 -0.0896  0.2008   814.6101  0.061327 -450.533527 -450.527647 -450.526703 -450.564233  20.514 -1023.596446 -1028.794103 -1034.126674  -955.092543
21975    gdb_21976                 c1cnoc1N(=O)=O       5.60737    1.732090    1.323320   3.8306   53.55 -0.3081 -0.1126  0.1955   809.6986  0.060579 -450.492756 -450.486813 -450.485869 -450.523509  20.768  -998.012276 -1003.170400 -1008.502972  -929.537867
21976    gdb_21977               c1c(onn1)N(=O)=O       5.76481    1.720040    1.324770   1.7786   49.65 -0.3229 -0.1303  0.1926   792.7160  0.047835 -466.527948 -466.521971 -466.521026 -466.558835  20.424  -871.491402  -875.739010  -880.477958  -809.478452
21977    gdb_21978            c1c(cn[nH]1)N(=O)=O       5.51228    1.656070    1.273480   4.5677   56.21 -0.2858 -0.0781  0.2078   842.8877  0.074365 -430.654601 -430.648580 -430.647636 -430.685269  21.531 -1087.300532 -1093.298263 -1099.223831 -1012.035220
21978    gdb_21979               c1c(con1)N(=O)=O       5.53110    1.650800    1.271350   1.4566   52.18 -0.3077 -0.0983  0.2095   830.5350  0.060817 -450.497687 -450.491756 -450.490812 -450.528391  20.741 -1001.106523 -1006.272177 -1011.604749  -932.601366
21979    gdb_21980               c1c(nno1)N(=O)=O       5.55328    1.707520    1.305960   3.0014   49.41 -0.3176 -0.1063  0.2113   801.4110  0.047686 -466.533735 -466.527697 -466.526753 -466.564531  20.718  -875.122796  -879.332127  -884.071702  -813.052744
21980    gdb_21981               c1nc(on1)N(=O)=O       5.76455    1.780250    1.360190   2.5940   48.57 -0.3245 -0.1276  0.1969   780.0555  0.048818 -466.545965 -466.540112 -466.539168 -466.577027  19.710  -882.797231  -887.122651  -891.862226  -820.894096
21981    gdb_21982              c1c[nH]nc1N(=O)=O       5.49819    1.711230    1.305050   6.2750   56.08 -0.2825 -0.0766  0.2059   830.7642  0.074109 -430.652100 -430.646060 -430.645116 -430.682885  21.646 -1085.731132 -1091.716940 -1097.642508 -1010.539239
21982    gdb_21983            c1[nH]nc(n1)N(=O)=O       5.64560    1.763320    1.343650   6.6421   51.63 -0.2917 -0.0860  0.2057   799.3183  0.062384 -446.705594 -446.699678 -446.698733 -446.736660  20.440  -970.694927  -975.869366  -981.201310  -902.056738
21983    gdb_21984            c1c(n[nH]n1)N(=O)=O       5.66261    1.710650    1.313770   3.9060   51.90 -0.3011 -0.0935  0.2076   810.3158  0.062545 -446.688362 -446.682482 -446.681538 -446.719094  20.400  -959.881692  -965.078722  -970.411293  -891.033915
21984    gdb_21985                 c1conc1N(=O)=O       5.57739    1.702640    1.304430   4.6226   51.71 -0.3041 -0.1019  0.2023   817.5126  0.060603 -450.493176 -450.487223 -450.486279 -450.524101  20.802  -998.275830 -1003.427679 -1008.760251  -929.909352
21985    gdb_21986               c1nc(no1)N(=O)=O       5.73016    1.752140    1.341840   4.1545   47.46 -0.3151 -0.1119  0.2032   786.8821  0.048901 -466.548854 -466.543002 -466.542058 -466.580205  19.672  -884.610105  -888.936152  -893.675727  -822.888320
21986    gdb_21987               c1c(non1)N(=O)=O       5.65943    1.701110    1.307960   2.0828   48.13 -0.3254 -0.1226  0.2028   800.8618  0.048319 -466.511716 -466.505862 -466.504918 -466.542569  19.982  -861.305676  -865.630468  -870.370043  -799.271391
21987    gdb_21988               c1(nnon1)N(=O)=O       5.74297    1.754060    1.343670   1.2847   44.83 -0.3360 -0.1356  0.2004   772.3848  0.035547 -482.546002 -482.540123 -482.539178 -482.577188  19.569  -734.216278  -737.636202  -741.782154  -678.768328
21988    gdb_21989              Cc1cc(=NO)cc[nH]1       3.73954    1.110330    0.860730   4.2947   85.73 -0.1676  0.0039  0.1716  1303.6830  0.136762 -418.010155 -418.001557 -418.000613 -418.043077  32.592 -1691.160600 -1700.874440 -1710.357356 -1575.319301
21989    gdb_21990                 Cc1cc(=NO)cco1       3.88987    1.109570    0.867960   1.6399   81.14 -0.1930 -0.0150  0.1779  1279.5471  0.124331 -437.879025 -437.870831 -437.869887 -437.911675  30.924 -1621.146284 -1630.225084 -1639.115004 -1511.871866
21990    gdb_21991              c1c[nH]c(cc1=NO)N       3.81880    1.116810    0.865900   4.3549   82.17 -0.1658  0.0036  0.1694  1265.5883  0.126258 -434.058691 -434.050463 -434.049519 -434.091064  32.015 -1573.013206 -1582.070043 -1590.959963 -1463.204778
21991    gdb_21992                 c1coc(cc1=NO)N       3.99070    1.118310    0.874290   2.8223   77.67 -0.1814 -0.0097  0.1717  1239.6784  0.113473 -453.929909 -453.921875 -453.920931 -453.962234  30.854 -1504.472280 -1512.762302 -1521.059226 -1401.371297
21992    gdb_21993              c1c[nH]c(cc1=NO)O       3.86722    1.117240    0.866810   3.4489   76.50 -0.1682  0.0009  0.1691  1239.6811  0.113433 -453.939232 -453.931061 -453.930117 -453.971641  31.284 -1510.322547 -1518.526599 -1526.823523 -1407.274274
21993    gdb_21994                 c1coc(cc1=NO)O       4.02583    1.119510    0.875930   2.7894   72.57 -0.1907 -0.0179  0.1728  1215.1239  0.100941 -473.807948 -473.800129 -473.799185 -473.840159  29.664 -1440.211594 -1447.747977 -1455.451905 -1343.776638
21994    gdb_21995                 Cn1ccc(=NO)cc1       4.86656    1.009530    0.841040   4.2675   87.27 -0.1677  0.0000  0.1677  1331.2951  0.137074 -417.997627 -417.989148 -417.988204 -418.030839  31.591 -1683.299168 -1693.087680 -1702.570596 -1567.639846
21995    gdb_21996                Cc1c[nH]ccc1=NO       2.46483    1.562250    0.961810   3.8013   84.01 -0.1691  0.0045  0.1736  1178.3214  0.137165 -418.008742 -418.000303 -417.999359 -418.041371  32.380 -1690.273930 -1700.087543 -1709.570459 -1574.248771
21996    gdb_21997                   Cc1coccc1=NO       2.49707    1.557410    0.964840   0.8485   78.84 -0.1957 -0.0157  0.1800  1159.0191  0.124715 -437.875456 -437.867363 -437.866419 -437.907930  30.750 -1618.906704 -1628.048883 -1636.938803 -1509.521845
21997    gdb_21998              c1c[nH]cc(c1=NO)N       2.56678    1.561370    0.971830   3.5764   81.95 -0.1593  0.0086  0.1680  1144.0353  0.126292 -434.058244 -434.049969 -434.049025 -434.090544  32.321 -1572.732709 -1581.760054 -1590.649974 -1462.878474
21998    gdb_21999                 c1cocc(c1=NO)N       2.59891    1.558400    0.975210   1.2408   76.71 -0.1850 -0.0144  0.1706  1124.5873  0.113897 -453.923983 -453.916088 -453.915143 -453.956084  30.648 -1500.753662 -1509.130907 -1517.427204 -1397.512116
21999    gdb_22000              c1c[nH]cc(c1=NO)O       2.54692    1.566550    0.969950   4.8745   77.57 -0.1648  0.0059  0.1707  1130.0992  0.113475 -453.926963 -453.918790 -453.917846 -453.959330  31.337 -1502.623639 -1510.826436 -1519.123360 -1399.549010
22000    gdb_22001                 c1cccc(=NO)cc1       3.51089    1.236810    0.914610   1.2370   90.77 -0.1925 -0.0664  0.1261  1212.7176  0.126654 -400.735151 -400.727601 -400.726657 -400.767432  29.239 -1667.539907 -1677.023450 -1685.913370 -1558.289962
22001    gdb_22002                 c1ccncc(=NO)c1       3.40454    1.315700    0.979800   1.3607   85.72 -0.2097 -0.0670  0.1427  1143.9978  0.114047 -416.777187 -416.769705 -416.768761 -416.809292  28.620 -1545.313704 -1553.950737 -1562.247661 -1442.330692
22002    gdb_22003                   c1cncncc1=NO       3.51586    1.337880    1.022730   1.7906   79.42 -0.2276 -0.0756  0.1520  1093.8596  0.102068 -432.826591 -432.819215 -432.818271 -432.858531  27.774 -1427.710987 -1435.525356 -1443.229284 -1331.001810
22003    gdb_22004                 c1cncc(=NO)cn1       3.37978    1.362070    1.025900   1.3820   80.60 -0.2282 -0.0710  0.1572  1094.0686  0.101970 -432.821519 -432.814147 -432.813203 -432.853568  27.706 -1424.528261 -1432.345141 -1440.049069 -1327.887483
22004    gdb_22005              CC(=NO)c1ccc[nH]1       4.25887    1.028820    0.832960   2.0585   84.45 -0.1910 -0.0136  0.1775  1328.1189  0.136272 -418.010397 -418.001645 -418.000701 -418.044422  32.376 -1691.312458 -1700.929660 -1710.412576 -1576.163301
22005    gdb_22006              CC(=NO)c1cnc[nH]1       4.34510    1.027290    0.835200   3.7004   79.00 -0.2072 -0.0243  0.1829  1303.7628  0.124968 -434.068077 -434.059539 -434.058595 -434.102079  30.953 -1578.903005 -1587.765315 -1596.655235 -1470.116790
22006    gdb_22007        CC(=N[O-])C1=[NH+]C=CN1       4.02577    1.113470    0.877030   7.7136   83.68 -0.1598 -0.0201  0.1397  1254.8826  0.124267 -434.043940 -434.035455 -434.034511 -434.077241  31.195 -1563.756821 -1572.652388 -1581.542308 -1454.530721
22007    gdb_22008              CC(=NO)c1cc[nH]c1       4.22093    1.011690    0.820250   2.6965   81.74 -0.1990  0.0011  0.2001  1342.0723  0.136226 -418.010735 -418.001889 -418.000944 -418.045450  32.484 -1691.524556 -1701.082773 -1710.565061 -1576.808380
22008    gdb_22009        CC(=N[O-])C1=CNC=[NH+]1       4.15021    1.063620    0.851170  11.4072   87.58 -0.1339 -0.0313  0.1026  1281.8745  0.123921 -434.011591 -434.003165 -434.002220 -434.044705  31.354 -1543.457532 -1552.390123 -1561.279415 -1434.114089
22009    gdb_22010              CC(=NO)c1ccn[nH]1       4.36501    1.028710    0.836860   2.2835   78.56 -0.2206 -0.0314  0.1891  1302.0894  0.125136 -434.051636 -434.043141 -434.042196 -434.085502  30.841 -1568.586130 -1577.475422 -1586.364715 -1459.714573
22010    gdb_22011              Cc1cc(=NO)cn[nH]1       3.83158    1.126340    0.875210   3.3021   82.53 -0.1825 -0.0253  0.1572  1271.0923  0.124956 -434.037582 -434.029130 -434.028186 -434.070550  31.488 -1559.767118 -1568.683394 -1577.573314 -1450.332059
22011    gdb_22012                 Cc1cc(=NO)cno1       3.92988    1.125940    0.879970   1.9033   78.53 -0.2113 -0.0495  0.1618  1250.8962  0.111612 -453.886281 -453.878103 -453.877159 -453.919059  30.337 -1477.095318 -1485.294978 -1493.591902 -1374.278595
22012    gdb_22013                Cc1c[nH]ncc1=NO       2.44265    1.603670    0.973840   2.7537   80.78 -0.1835 -0.0247  0.1589  1150.6729  0.125318 -434.036527 -434.028246 -434.027302 -434.069167  31.245 -1559.105096 -1568.128676 -1577.018596 -1449.464214
22013    gdb_22014                   Cc1concc1=NO       2.44902    1.596170    0.972110   2.2074   76.08 -0.2137 -0.0503  0.1635  1137.2906  0.112023 -453.882602 -453.874550 -453.873605 -453.915166  30.104 -1474.786712 -1483.065438 -1491.361735 -1371.835703
22014    gdb_22015              Cc1c(=NO)cc[nH]n1       2.54371    1.578880    0.980030   2.4054   80.55 -0.1842 -0.0155  0.1686  1144.4410  0.125153 -434.040915 -434.032651 -434.031707 -434.073524  31.356 -1561.858606 -1570.892853 -1579.782773 -1452.198271
22015    gdb_22016              Cc1c(=NO)cn[nH]n1       2.52679    1.617080    0.992020   0.4922   77.17 -0.2004 -0.0367  0.1638  1117.6293  0.113160 -450.070358 -450.062165 -450.061220 -450.103120  30.370 -1431.730182 -1439.919802 -1448.216098 -1328.543230
22016    gdb_22017                 Cc1c(=NO)ccon1       2.56252    1.568450    0.978790   1.7889   75.86 -0.2152 -0.0414  0.1739  1130.1561  0.111915 -453.887952 -453.879923 -453.878979 -453.920479  30.177 -1478.143885 -1486.437044 -1494.733968 -1375.169658
22017    gdb_22018                 Cc1c(=NO)cnon1       2.51296    1.607980    0.986500   3.7255   72.78 -0.2387 -0.0689  0.1698  1108.4319  0.099309 -469.898480 -469.890507 -469.889563 -469.931063  29.560 -1336.146129 -1343.585248 -1351.289176 -1239.584416
22018    gdb_22019                 Cn1ccc(=NO)cn1       4.83425    1.044930    0.864210   3.0788   84.19 -0.1814 -0.0276  0.1539  1287.2782  0.124944 -434.026804 -434.018397 -434.017453 -434.060182  30.713 -1553.003826 -1561.948340 -1570.838260 -1443.826045
22019    gdb_22020                 Cn1ncc(=NO)cn1       5.05148    1.058320    0.880130   1.0444   81.07 -0.1974 -0.0394  0.1581  1252.7799  0.112886 -450.058739 -450.050457 -450.049513 -450.092107  29.760 -1424.439155 -1432.572927 -1440.869851 -1321.632473
22020    gdb_22021              c1c(=NO)cn[nH]c1N       3.90647    1.134960    0.880970   3.8736   78.91 -0.1782 -0.0241  0.1540  1232.5299  0.114236 -450.086116 -450.077935 -450.076990 -450.118574  31.183 -1441.618469 -1449.815619 -1458.111915 -1338.240754
22021    gdb_22022                 c1c(=NO)cnoc1N       4.02335    1.136890    0.887050   2.7022   75.20 -0.1954 -0.0444  0.1510  1210.4766  0.100661 -469.938455 -469.930406 -469.929461 -469.970915  30.394 -1361.230801 -1368.622229 -1376.325530 -1264.591905
22022    gdb_22023            c1c(c(=NO)cn[nH]1)N       2.55320    1.601150    0.984900   3.3343   79.18 -0.1706 -0.0168  0.1538  1115.1923  0.114613 -450.086680 -450.078628 -450.077684 -450.118874  31.125 -1441.972384 -1450.250483 -1458.547407 -1338.429006
22023    gdb_22024               c1c(=NO)c(con1)N       2.55273    1.597140    0.983360   3.2102   74.54 -0.1978 -0.0462  0.1516  1101.6889  0.101240 -469.930835 -469.922984 -469.922040 -469.962997  30.002 -1356.449182 -1363.964858 -1371.668786 -1259.623289
22024    gdb_22025              c1c[nH]nc(c1=NO)N       2.67092    1.573860    0.990970   1.7136   78.01 -0.1745 -0.0072  0.1673  1109.8660  0.114653 -450.099015 -450.090987 -450.090043 -450.131159  31.187 -1449.712707 -1458.005866 -1466.302790 -1346.137954
22025    gdb_22026            c1c(=NO)c(n[nH]n1)N       2.65999    1.611100    1.003900   1.7492   75.02 -0.1874 -0.0303  0.1570  1082.0180  0.102764 -466.128985 -466.121065 -466.120120 -466.161150  30.168 -1319.914981 -1327.386730 -1335.090031 -1222.730779
22026    gdb_22027                 c1conc(c1=NO)N       2.68948    1.564910    0.989950   1.9741   72.92 -0.2075 -0.0345  0.1730  1095.5587  0.101391 -469.944952 -469.937141 -469.936197 -469.977052  29.986 -1365.307727 -1372.848502 -1380.552430 -1268.442928
22027    gdb_22028               c1c(=NO)c(non1)N       2.63583    1.605290    0.998330   4.4006   70.32 -0.2249 -0.0651  0.1598  1073.0305  0.088797 -485.955012 -485.947265 -485.946321 -485.987145  29.338 -1223.016296 -1229.708052 -1236.818984 -1132.549579
22028    gdb_22029                   c1cnnccc1=NO       3.70281    1.257300    0.962940   2.8600   80.97 -0.2286 -0.0977  0.1309  1134.9177  0.101461 -432.784441 -432.777040 -432.776096 -432.816461  27.971 -1401.261482 -1409.060164 -1416.764092 -1304.602506
22029    gdb_22030              c1c(=NO)cn[nH]c1O       3.92570    1.134940    0.881600   3.1281   74.36 -0.1871 -0.0321  0.1550  1209.2507  0.101303 -469.960044 -469.951994 -469.951050 -469.992445  30.285 -1374.778093 -1382.168894 -1389.872822 -1278.102174
22030    gdb_22031            c1c(c(=NO)cn[nH]1)O       2.52566    1.607730    0.982390   3.9765   74.68 -0.1784 -0.0212  0.1571  1101.9125  0.101801 -469.954863 -469.946937 -469.945993 -469.987113  30.088 -1371.526969 -1378.995581 -1386.699509 -1274.756296
22031    gdb_22032              c1c[nH]c(cc1=NO)F       3.85123    1.097980    0.854390   3.4871   72.66 -0.1785 -0.0084  0.1701  1221.2040  0.100919 -477.959348 -477.951490 -477.950546 -477.991673  29.654 -1426.385688 -1433.897598 -1441.601526 -1330.057409
22032    gdb_22033                 c1coc(cc1=NO)F       3.99526    1.102170    0.863860   1.2662   68.10 -0.2039 -0.0267  0.1772  1196.0810  0.088912 -497.827754 -497.820448 -497.819504 -497.859654  27.662 -1356.080207 -1363.049949 -1370.160881 -1266.222801
22033    gdb_22034              c1c[nH]cc(c1=NO)F       2.49994    1.562240    0.961430   4.5644   73.57 -0.1765 -0.0037  0.1728  1114.3912  0.101350 -477.952456 -477.944717 -477.943772 -477.984588  29.462 -1422.060896 -1429.647480 -1437.350780 -1325.611507
22034    gdb_22035                 c1cocc(c1=NO)F       2.53784    1.557140    0.965030   1.8850   68.73 -0.2044 -0.0275  0.1769  1094.8847  0.089022 -497.816951 -497.809641 -497.808697 -497.848832  27.680 -1349.301227 -1356.268460 -1363.379392 -1259.431898
22035    gdb_22036              c1c(=NO)cn[nH]c1F       3.93629    1.115390    0.869120   1.5935   69.44 -0.1943 -0.0386  0.1557  1188.8522  0.089171 -493.984916 -493.977273 -493.976329 -494.017154  28.492 -1293.825667 -1300.583311 -1307.694243 -1203.820168
22036    gdb_22037              c1c[nH]nc(c1=NO)F       3.13668    1.498400    1.014010   3.5992   70.70 -0.1900 -0.0309  0.1592  1056.0852  0.089356 -493.983211 -493.975644 -493.974699 -494.015480  28.367 -1292.755764 -1299.561099 -1306.671403 -1202.769718
22037    gdb_22038               CC(=NO)CC(C)(C)C       2.79330    0.930800    0.849190   0.5406   88.74 -0.2380  0.0127  0.2507  1518.5343  0.213419 -405.527293 -405.515875 -405.514931 -405.563753  42.520 -2163.245661 -2177.410422 -2191.044310 -2003.134230
22038    gdb_22039               CC(=NO)CC(C)(C)O       2.94895    0.937400    0.861400   1.5409   81.96 -0.2358  0.0176  0.2533  1464.2833  0.189392 -441.459105 -441.447654 -441.446710 -441.496246  41.612 -1984.123845 -1996.490165 -2008.938061 -1837.554685
22039    gdb_22040              CC(C)(C)C(=NO)C#C       1.90799    1.553340    1.059670   0.4932   85.78 -0.2373 -0.0309  0.2063  1224.4887  0.166665 -403.078304 -403.067807 -403.066863 -403.112862  39.811 -1882.186263 -1893.374748 -1904.636652 -1747.623233
22040    gdb_22041              CC(C)(C(=NO)C#C)O       1.96265    1.577320    1.069740   1.6707   79.34 -0.2371 -0.0333  0.2038  1179.3566  0.142254 -439.002212 -438.991662 -438.990718 -439.037149  38.966 -1698.104615 -1707.482109 -1717.558021 -1576.894349
22041    gdb_22042               CC(C)(C)C(=NO)CO       1.96154    1.354460    0.982480   2.0825   80.66 -0.2492  0.0049  0.2541  1317.1134  0.190439 -441.444392 -441.433398 -441.432454 -441.479706  41.132 -1974.891305 -1987.544396 -1999.992292 -1827.175686
22042    gdb_22043               CCC(=NO)C(C)(C)C       1.77919    1.467710    1.045150   0.3613   87.83 -0.2402  0.0119  0.2522  1326.5023  0.214226 -405.518469 -405.507274 -405.506330 -405.553816  42.450 -2157.708522 -2172.013217 -2185.647105 -1996.898673
22043    gdb_22044               CCC(=NO)C(C)(C)O       2.12423    1.263000    0.994950   1.3393   81.31 -0.2444  0.0106  0.2550  1327.9723  0.189992 -441.453544 -441.442344 -441.441400 -441.489232  41.602 -1980.634267 -1993.158092 -2005.605988 -1833.153337
22044    gdb_22045              CC(=NO)C(C)(C)C#C       2.34264    1.165030    1.041960   0.4200   84.40 -0.2457  0.0078  0.2535  1285.5132  0.166104 -403.083125 -403.072241 -403.071297 -403.118633  40.199 -1885.211484 -1896.157123 -1907.419027 -1751.244587
22045    gdb_22046              CC(=NO)C(C)(C)C#N       2.36729    1.170280    1.044950   3.6714   79.06 -0.2618 -0.0099  0.2519  1259.4761  0.155908 -419.191391 -419.180877 -419.179933 -419.226660  38.071 -1804.545202 -1814.833839 -1825.502747 -1676.805704
22046    gdb_22047              CC(=NO)C(C)(C)C=O       2.44371    1.145390    1.006250   2.0965   79.36 -0.2447 -0.0359  0.2087  1287.0638  0.166121 -440.263564 -440.252688 -440.251743 -440.299749  38.953 -1861.762727 -1872.712759 -1883.974036 -1727.964631
22047    gdb_22048               CC(=NO)C(C)(C)CO       2.66295    0.995740    0.925140   0.9196   81.46 -0.2410  0.0119  0.2529  1398.0046  0.190325 -441.447755 -441.436541 -441.435597 -441.483691  41.350 -1977.001617 -1989.516657 -2001.964553 -1829.676309
22048    gdb_22049               CC(=NO)C(C)(O)CO       2.73365    1.020100    0.950710   2.6905   74.66 -0.2490 -0.0029  0.2460  1339.5458  0.167066 -477.384238 -477.373462 -477.372518 -477.420012  39.489 -1800.810895 -1811.823051 -1823.084955 -1666.498869
22049    gdb_22050               CCC(C)(C)C(=NO)C       2.60420    0.990780    0.923950   0.5863   88.69 -0.2388  0.0193  0.2581  1457.0861  0.213584 -405.523577 -405.512034 -405.511090 -405.559957  42.733 -2160.913838 -2175.000160 -2188.634048 -2000.752206
22050    gdb_22051               CCC(C)(O)C(C)=NO       2.69420    1.005250    0.942710   1.7427   81.87 -0.2492  0.0058  0.2549  1404.2337  0.189869 -441.458084 -441.446757 -441.445813 -441.494425  41.455 -1983.483158 -1995.927289 -2008.375185 -1836.411991
22051    gdb_22052               CC(=NO)C(C)(C)OC       2.71063    1.052350    0.953830   1.1363   82.11 -0.2419  0.0139  0.2558  1376.2938  0.189148 -441.442088 -441.430580 -441.429636 -441.479013  41.369 -1973.445524 -1985.776076 -1998.223972 -1826.740822
22052    gdb_22053               CC(=NO)C#CC(=O)C       4.41058    0.631210    0.555970   3.2861   87.38 -0.2513 -0.0748  0.1766  1903.8433  0.119895 -437.839278 -437.828785 -437.827840 -437.876946  35.057 -1596.204683 -1603.840840 -1612.730133 -1490.079106
22053    gdb_22054       CC(=N[O-])C#CC(N)=[NH2+]       4.31113    0.652960    0.570350   8.6127  108.26 -0.1749 -0.0654  0.1095  1853.0281  0.121478 -433.987326 -433.977043 -433.976098 -434.023371  36.027 -1528.231026 -1535.998332 -1544.887625 -1420.726812
22054    gdb_22055               CC(=NO)C#CC(=O)N       4.67219    0.628340    0.555750   3.5669   82.24 -0.2471 -0.0594  0.1877  1868.7284  0.109389 -453.909527 -453.899007 -453.898063 -453.947353  34.923 -1491.682392 -1498.412426 -1506.709350 -1392.033335
22055    gdb_22056                CC(=N)OCC(C)=NO       4.15044    0.704770    0.662660   1.6385   78.22 -0.2476  0.0063  0.2539  1725.5015  0.155908 -456.318047 -456.307292 -456.306347 -456.355816  36.891 -1747.347129 -1757.483909 -1768.152190 -1620.920380
22056    gdb_22057                CC(=NO)CCC(=O)C       4.12573    0.621950    0.615390   2.5814   80.24 -0.2376 -0.0124  0.2252  1873.2052  0.166321 -440.276039 -440.264921 -440.263977 -440.314193  38.166 -1869.590902 -1880.389077 -1891.650981 -1737.028371
22057    gdb_22058                CC(=NO)CCC(=O)N       4.28855    0.633710    0.612340   3.3065   76.68 -0.2377  0.0146  0.2522  1820.7043  0.156301 -456.347165 -456.336171 -456.335227 -456.385138  37.757 -1765.618936 -1775.605741 -1786.274650 -1639.320199
22058    gdb_22059                CC(=NO)CNC(=O)C       3.95060    0.743430    0.713510   3.0254   77.38 -0.2431  0.0046  0.2477  1630.2493  0.156238 -456.345540 -456.334617 -456.333673 -456.383980  37.315 -1764.599234 -1774.630593 -1785.299501 -1638.593544
22059    gdb_22060                CC(=NO)CNC(=O)N       3.92448    0.767710    0.732560   3.2312   73.29 -0.2427  0.0081  0.2509  1560.4805  0.146242 -472.407195 -472.396892 -472.395948 -472.443381  36.694 -1654.684130 -1664.215364 -1674.291276 -1533.641409
22060    gdb_22061                CC(=NO)COC(=O)C       2.92072    0.959530    0.847310   1.6344   71.63 -0.2477  0.0110  0.2588  1429.2089  0.143507 -476.220576 -476.209974 -476.209030 -476.257948  35.975 -1698.454137 -1707.798374 -1717.874286 -1578.515832
22061    gdb_22062                CC(=NO)COC(=O)N       4.13696    0.780720    0.745910   2.1482   69.50 -0.2493  0.0030  0.2522  1520.6220  0.133698 -492.287276 -492.277136 -492.276192 -492.323459  35.471 -1591.704816 -1600.449782 -1609.932698 -1477.397777
22062    gdb_22063                CC(C)C#CC(=NO)C       3.95000    0.625040    0.554010   0.8762   93.56 -0.2238 -0.0214  0.2024  2019.8781  0.167165 -403.096577 -403.085392 -403.084448 -403.135011  38.934 -1893.652735 -1904.409494 -1915.671398 -1761.521929
22063    gdb_22064                CC(O)C#CC(C)=NO       3.96792    0.611280    0.563170   1.1314   86.05 -0.2339 -0.0331  0.2007  1964.3395  0.143619 -439.018460 -439.007546 -439.006602 -439.056488  37.669 -1708.300381 -1717.449462 -1727.525374 -1589.029746
22064    gdb_22065                 CC(C)CCC(=NO)C       3.68270    0.611790    0.593360   0.6944   90.23 -0.2373  0.0185  0.2558  2009.6472  0.213957 -405.528023 -405.516359 -405.515415 -405.566170  41.630 -2163.703743 -2177.714136 -2191.348024 -2004.650919
22065    gdb_22066                 CC(C)OCC(=NO)C       3.83653    0.660240    0.647410   1.0888   83.97 -0.2439  0.0116  0.2555  1851.7741  0.189792 -441.447974 -441.436507 -441.435562 -441.486232  40.156 -1977.139042 -1989.495322 -2001.942590 -1831.270810
22066    gdb_22067                 CC(O)CCC(C)=NO       3.91115    0.612130    0.594080   1.6747   83.10 -0.2365  0.0185  0.2550  1948.3323  0.190352 -441.455057 -441.443683 -441.442738 -441.492654  40.476 -1981.583688 -1993.998326 -2006.445595 -1835.300673
22067    gdb_22068               CC1(C)CC(=NO)C1O       2.55798    1.176920    1.001160   1.3670   79.48 -0.2454  0.0005  0.2459  1279.0999  0.167782 -440.237072 -440.226968 -440.226023 -440.271647  37.697 -1845.138759 -1856.573228 -1867.834504 -1710.330373
22068    gdb_22069               CC1(O)CC(=NO)C1O       2.62057    1.178090    1.002520   2.5909   72.16 -0.2487 -0.0032  0.2455  1232.3706  0.143961 -476.164098 -476.154217 -476.153273 -476.198462  36.641 -1663.013684 -1672.810355 -1682.886267 -1541.187832
22069    gdb_22070               CC1C(CC1(C)C)=NO       2.47884    1.153790    0.972770   0.9728   86.57 -0.2383  0.0129  0.2512  1343.4025  0.191094 -404.311936 -404.301591 -404.300647 -404.346831  39.008 -2028.449825 -2041.510798 -2053.958694 -1880.727304
22070    gdb_22071               CC1C(CC1(C)O)=NO       2.54162    1.156780    0.975350   1.6329   79.38 -0.2402  0.0110  0.2512  1295.0422  0.167435 -440.240031 -440.229957 -440.229013 -440.274583  37.885 -1846.995558 -1858.448852 -1869.710756 -1712.172739
22071    gdb_22072               CC1(C)CC(O)C1=NO       2.26961    1.349640    1.070500   1.1280   78.64 -0.2484 -0.0029  0.2454  1225.4614  0.167985 -440.236257 -440.226237 -440.225293 -440.270726  37.559 -1844.627339 -1856.114519 -1867.376423 -1709.752437
22072    gdb_22073               CC1(O)CC(O)C1=NO       2.30754    1.361200    1.066180   1.9301   71.73 -0.2479 -0.0121  0.2358  1183.8373  0.144308 -476.162019 -476.152266 -476.151322 -476.196294  36.386 -1661.709093 -1671.586085 -1681.661997 -1539.827392
22073    gdb_22074               CC1CC(C)(C)C1=NO       2.10259    1.367370    1.054130   0.6490   85.99 -0.2403  0.0096  0.2499  1282.8441  0.191317 -404.312414 -404.301971 -404.301027 -404.347719  38.970 -2028.749775 -2041.749251 -2054.197147 -1881.284532
22074    gdb_22075               CC1CC(C)(O)C1=NO       2.08289    1.436130    1.072030   0.8643   79.01 -0.2478 -0.0006  0.2472  1224.1538  0.167806 -440.238754 -440.228603 -440.227659 -440.273774  37.697 -1846.194229 -1857.599205 -1868.861109 -1711.665084
22075    gdb_22076               CC1NC(C)(C)C1=NO       2.12382    1.385070    1.065250   1.1041   82.83 -0.2271  0.0062  0.2333  1256.5939  0.179872 -420.355344 -420.345047 -420.344103 -420.390090  38.404 -1907.084565 -1919.286477 -1931.141377 -1765.645919
22076    gdb_22077               CC1OC(C)(C)C1=NO       2.13166    1.410220    1.081570   0.9885   79.13 -0.2437  0.0015  0.2452  1228.6208  0.167035 -440.240524 -440.230258 -440.229313 -440.275329  37.641 -1847.304920 -1858.637732 -1869.899009 -1712.640861
22077    gdb_22078               CC(=NO)C1CC1(C)C       2.94823    0.979410    0.926310   0.6037   87.04 -0.2276  0.0119  0.2395  1417.1035  0.190934 -404.312092 -404.301379 -404.300435 -404.348000  39.460 -2028.547717 -2041.377766 -2053.825662 -1881.460862
22078    gdb_22079               CC(=NO)C1CC1(C)O       2.99447    0.981460    0.929500   1.0469   79.50 -0.2305  0.0098  0.2403  1364.5035  0.167065 -440.236884 -440.226383 -440.225439 -440.272765  38.412 -1845.020787 -1856.206135 -1867.468039 -1711.031928
22079    gdb_22080               CC(=NO)C1NC1(C)C       3.13151    0.930330    0.870990   1.3437   84.40 -0.2276  0.0097  0.2372  1449.2109  0.179752 -420.354736 -420.344332 -420.343388 -420.389887  38.618 -1906.703039 -1918.837808 -1930.692708 -1765.518534
22080    gdb_22081               CC(=NO)C1OC1(C)C       3.24970    0.931640    0.870490   1.4576   80.50 -0.2379 -0.0008  0.2371  1430.5492  0.166854 -440.239211 -440.228837 -440.227893 -440.274416  37.986 -1846.481001 -1857.746042 -1869.007946 -1712.067945
22081    gdb_22082              CC1(CC(=NO)C=C1)C       3.74414    0.969180    0.927390   1.3423   87.72 -0.2183 -0.0258  0.1925  1359.8664  0.169721 -403.135131 -403.125806 -403.124862 -403.170473  35.565 -1917.845717 -1929.769643 -1941.031547 -1783.774654
22082    gdb_22083              CC1(O)CC(C=C1)=NO       3.86740    0.977110    0.930450   2.0487   80.42 -0.2246 -0.0314  0.1932  1308.0855  0.145964 -439.061295 -439.052236 -439.051292 -439.095131  34.506 -1735.179729 -1745.492840 -1755.568752 -1613.278576
22083    gdb_22084               CC1(CC(=NO)CO1)C       3.62370    1.013400    0.971320   0.9692   78.63 -0.2455  0.0051  0.2506  1309.3084  0.168823 -440.261999 -440.252573 -440.251629 -440.295873  35.854 -1860.780676 -1872.640596 -1883.902500 -1725.532406
22084    gdb_22085               CC1(CCC(=NO)C1)C       3.44261    0.991830    0.943260   0.9186   85.46 -0.2368  0.0145  0.2513  1367.2800  0.193190 -404.338791 -404.329248 -404.328304 -404.372622  37.176 -2045.301580 -2058.865814 -2071.313710 -1896.911389
22085    gdb_22086               CC1(O)CCC(C1)=NO       3.52392    0.990990    0.940990   1.1093   78.15 -0.2394  0.0108  0.2502  1319.5406  0.169454 -440.266455 -440.257130 -440.256186 -440.300159  36.089 -1863.576856 -1875.500154 -1886.762058 -1728.221909
22086    gdb_22087               CC(=O)CC(=NO)C#C       2.52723    1.062040    0.901890   2.5749   76.37 -0.2407 -0.0482  0.1925  1316.9572  0.119609 -437.828414 -437.818378 -437.817434 -437.864502  35.172 -1589.387426 -1597.310354 -1606.200274 -1482.270384
22087    gdb_22088               CC(=NO)CC(=O)C#C       4.25393    0.782030    0.735080   2.6034   76.63 -0.2461 -0.0624  0.1837  1522.0991  0.119500 -437.825269 -437.815098 -437.814154 -437.861894  35.184 -1587.413910 -1595.252125 -1604.142045 -1480.633841
22088    gdb_22089               CC(=NO)CC(=O)C#N       4.25909    0.777500    0.732390   3.2992   71.12 -0.2626 -0.0914  0.1712  1498.9778  0.108848 -453.924711 -453.914842 -453.913898 -453.961131  33.372 -1501.210488 -1508.349031 -1516.645955 -1400.679154
22089    gdb_22090       NC(=[NH2+])CC(=N[O-])C#N       2.84528    1.046200    0.769200   9.3769   74.20 -0.2271 -0.0536  0.1735  1378.6905  0.111963 -450.091038 -450.081780 -450.080835 -450.126409  32.418 -1444.707068 -1452.228391 -1460.524687 -1343.157287
22090    gdb_22091               C#CC(=NO)CC(=O)N       2.85881    1.023170    0.765950   3.6485   73.91 -0.2424 -0.0500  0.1924  1389.6414  0.109794 -453.900016 -453.890371 -453.889426 -453.936250  34.336 -1485.714154 -1492.993258 -1501.289555 -1385.066103
22091    gdb_22092               CC(=NO)CC(=O)C=O       2.56205    1.034830    0.813870   0.9069   70.60 -0.2437 -0.1014  0.1423  1378.0313  0.119854 -474.999547 -474.989494 -474.988549 -475.037279  34.007 -1560.099071 -1568.010704 -1576.899997 -1453.757630
22092    gdb_22093       NC(=[NH2+])CC(C=O)=N[O-]       3.19355    0.977200    0.765180   9.2674   73.97 -0.2217 -0.0644  0.1572  1407.8923  0.122547 -471.160350 -471.150911 -471.149967 -471.195679  33.199 -1500.129290 -1508.425587 -1517.315507 -1391.919756
22093    gdb_22094                CC(C)CC(=NO)C#C       2.48791    0.993300    0.795720   0.2802   86.67 -0.2379 -0.0345  0.2034  1502.9934  0.166970 -403.082992 -403.072262 -403.071318 -403.119477  38.862 -1885.128025 -1896.170301 -1907.432205 -1751.774205
22094    gdb_22095                CC(O)CC(=NO)C#C       2.79763    0.972300    0.753600   1.8094   80.16 -0.2497 -0.0433  0.2064  1490.5843  0.143944 -439.012896 -439.002729 -439.001785 -439.048268  37.110 -1704.808921 -1714.426752 -1724.502664 -1583.871622
22095    gdb_22096                CN(C)CC(=NO)C#C       2.56970    1.013500    0.848820   0.4087   84.05 -0.2142 -0.0340  0.1801  1434.6614  0.155530 -419.112204 -419.101690 -419.100746 -419.148322  37.598 -1754.854646 -1765.143284 -1775.812192 -1627.647904
22096    gdb_22097         C[NH+](C)CC(C=O)=N[O-]       3.00022    0.914540    0.816890   6.4774   80.22 -0.2346 -0.0770  0.1576  1469.2284  0.156814 -456.275403 -456.265410 -456.264466 -456.310828  35.044 -1720.587635 -1731.202577 -1741.871485 -1592.690006
22097    gdb_22098                CC(CC(O)C#C)=NO       3.61139    0.795480    0.709060   1.5081   78.68 -0.2401  0.0081  0.2482  1575.8640  0.143258 -439.006825 -438.996165 -438.995221 -439.043535  37.813 -1700.999314 -1710.307782 -1720.383694 -1580.901621
22098    gdb_22099                CC(CC(O)C#N)=NO       3.60689    0.796910    0.709930   3.1304   73.35 -0.2553 -0.0088  0.2465  1544.8975  0.132948 -455.112387 -455.102116 -455.101172 -455.148932  35.709 -1618.636248 -1627.299637 -1636.782553 -1504.812390
22099    gdb_22100                CC(CC(C)=NO)C#C       3.71734    0.763930    0.725280   0.6458   85.28 -0.2433  0.0083  0.2516  1613.0073  0.166767 -403.084691 -403.073786 -403.072842 -403.121371  39.066 -1886.194163 -1897.126624 -1908.388528 -1752.962707
22100    gdb_22101                CC(CC(C)=NO)C#N       3.71316    0.767440    0.723990   4.0000   79.86 -0.2575 -0.0054  0.2521  1581.5009  0.156586 -419.193148 -419.182617 -419.181673 -419.229634  36.935 -1805.647735 -1815.925705 -1826.594613 -1678.671916
22101    gdb_22102                CC(CC(O)C=O)=NO       4.07691    0.753590    0.683140   1.5373   73.67 -0.2434 -0.0440  0.1995  1603.3700  0.143551 -476.191932 -476.181565 -476.180621 -476.228908  36.068 -1680.479770 -1689.971471 -1700.047383 -1560.292971
22102    gdb_22103                CC(CC(C)=NO)C=O       3.54717    0.754620    0.700580   2.2931   80.09 -0.2458 -0.0244  0.2214  1632.0071  0.166441 -440.262886 -440.251822 -440.250878 -440.300879  37.996 -1861.337276 -1872.169336 -1883.431240 -1728.673716
22103    gdb_22104                CC(=NO)CN(C)C=O       2.94231    0.874650    0.770110   3.6853   77.12 -0.2434 -0.0027  0.2406  1510.8034  0.156442 -456.326838 -456.316176 -456.315232 -456.364630  36.538 -1752.863560 -1763.058699 -1773.727607 -1626.451245
22104    gdb_22105                CC(=NO)CC(=O)CO       2.89745    0.869060    0.768440   2.5027   72.88 -0.2494 -0.0386  0.2108  1504.1595  0.143811 -476.199027 -476.188664 -476.187720 -476.235921  36.126 -1684.931946 -1694.426157 -1704.502069 -1564.693692
22105    gdb_22106                CCC(=O)CC(=NO)C       2.72547    0.887360    0.779060   1.9093   79.67 -0.2347 -0.0243  0.2104  1551.4387  0.166950 -440.276202 -440.265295 -440.264351 -440.313695  37.942 -1869.693186 -1880.623765 -1891.885669 -1736.715871
22106    gdb_22107                CCC(=NO)CC(=O)C       2.36122    1.058530    0.821350   2.0529   79.39 -0.2359 -0.0261  0.2097  1454.4218  0.167374 -440.273819 -440.263058 -440.262114 -440.310786  37.773 -1868.197832 -1879.220028 -1890.481932 -1734.890448
22107    gdb_22108                CCC(=NO)CC(=O)N       2.47865    1.030280    0.818840   3.1560   75.29 -0.2376 -0.0050  0.2326  1429.1042  0.157097 -456.346674 -456.336014 -456.335070 -456.384257  37.398 -1765.310829 -1775.507223 -1786.176131 -1638.767364
22108    gdb_22109                CC(=NO)CC(=O)NC       2.68904    0.942120    0.811130   3.0418   76.60 -0.2367 -0.0027  0.2340  1473.3906  0.156472 -456.343924 -456.332928 -456.331984 -456.382541  37.152 -1763.585179 -1773.570730 -1784.239638 -1637.690558
22109    gdb_22110                CC(=NO)CC(=O)OC       4.34285    0.745050    0.709600   1.7044   72.93 -0.2439  0.0089  0.2528  1620.7691  0.143914 -476.219219 -476.208606 -476.207662 -476.256700  35.961 -1697.602608 -1706.939942 -1717.015854 -1577.732701
22110    gdb_22111        NC(=[NH2+])CC(CO)=N[O-]       3.08264    1.150540    1.025270   2.6051   72.63 -0.2175 -0.0093  0.2083  1217.1253  0.146745 -472.331082 -472.321373 -472.320429 -472.366012  35.155 -1606.922537 -1616.826512 -1626.902424 -1485.091665
22111    gdb_22112                 CC(C)CC(=NO)CO       2.67047    0.921110    0.846070   1.1330   81.64 -0.2545 -0.0018  0.2526  1507.2885  0.191822 -441.448933 -441.438178 -441.437234 -441.484837  39.597 -1977.740823 -1990.543889 -2002.991785 -1830.395435
22112    gdb_22113                 CC(O)CC(CO)=NO       2.90056    0.869340    0.780100   1.9159   74.77 -0.2554 -0.0024  0.2530  1538.4221  0.167794 -477.374273 -477.363502 -477.362558 -477.410807  38.666 -1794.557768 -1805.573061 -1816.834965 -1660.722649
22113    gdb_22114                 CCC(=NO)CC(C)C       2.47996    0.868290    0.775940   0.4958   89.16 -0.2372  0.0120  0.2492  1654.6159  0.214653 -405.525454 -405.514075 -405.513131 -405.562366  41.448 -2162.091672 -2176.280906 -2189.914794 -2002.263875
22114    gdb_22115                 CCC(CC(C)O)=NO       2.50982    0.870010    0.776210   1.4629   81.86 -0.2406  0.0094  0.2499  1594.6475  0.191053 -441.450399 -441.439234 -441.438289 -441.487323  40.266 -1978.660751 -1991.206539 -2003.653807 -1831.955422
22115    gdb_22116          C[NH+](C)CC(CO)=N[O-]       2.44661    1.157950    1.029010   8.8159   81.70 -0.1458  0.0109  0.1567  1287.1518  0.181263 -457.425547 -457.415340 -457.414396 -457.460442  37.375 -1814.461726 -1826.719487 -1838.574387 -1672.860555
22116    gdb_22117                 CC(CC(O)CO)=NO       3.75336    0.716240    0.651820   2.6261   75.97 -0.2352  0.0204  0.2556  1718.7129  0.167560 -477.378229 -477.367246 -477.366302 -477.415549  38.789 -1797.040194 -1807.922455 -1819.184359 -1663.698296
22117    gdb_22118                 CC(CO)CC(C)=NO       2.62425    0.819340    0.739700   0.7189   82.21 -0.2401  0.0143  0.2544  1640.8769  0.190581 -441.449742 -441.438315 -441.437371 -441.487307  40.411 -1978.248478 -1990.629858 -2003.077754 -1831.945382
22118    gdb_22119                 CCC(C)CC(C)=NO       3.69388    0.693910    0.662140   0.6878   89.62 -0.2383  0.0167  0.2549  1826.7257  0.213845 -405.527743 -405.516027 -405.515083 -405.565663  41.729 -2163.528040 -2177.505803 -2191.139691 -2004.332772
22119    gdb_22120                 CCC(O)CC(C)=NO       3.86527    0.709980    0.696750   1.1981   82.69 -0.2424  0.0139  0.2563  1740.1238  0.190314 -441.455738 -441.444228 -441.443284 -441.493466  40.573 -1982.011022 -1994.340319 -2006.788215 -1835.810210
22120    gdb_22121                 COC(C)CC(C)=NO       2.66934    0.866990    0.762190   1.2716   82.93 -0.2342  0.0187  0.2529  1606.5308  0.190088 -441.444833 -441.433329 -441.432385 -441.483019  40.129 -1975.168036 -1987.501098 -1999.948994 -1829.254623
22121    gdb_22122              CC1(CC(C1)=NO)C#C       3.58293    0.927270    0.879500   0.5345   83.09 -0.2464  0.0023  0.2487  1370.3526  0.144268 -401.866087 -401.856609 -401.855665 -401.900530  35.709 -1749.360805 -1759.411617 -1769.487529 -1628.096573
22122    gdb_22123              CC1(CC(C1)=NO)C#N       3.57969    0.930990    0.882730   3.5563   77.57 -0.2599 -0.0130  0.2470  1342.0257  0.134153 -417.973758 -417.964665 -417.963721 -418.007981  33.511 -1668.321155 -1677.724378 -1687.207294 -1553.296246
22123    gdb_22124              ON=C1CC(O)(C1)C#C       3.18127    0.998300    0.907910   1.3982   75.50 -0.2466 -0.0009  0.2457  1300.7868  0.120470 -437.789883 -437.780650 -437.779706 -437.824197  34.531 -1565.208876 -1573.635695 -1582.525615 -1456.978634
22124    gdb_22125              ON=C1CC(O)(C1)C#N       3.28764    0.985160    0.906070   2.7330   70.35 -0.2611 -0.0178  0.2433  1280.6403  0.110163 -453.895121 -453.886261 -453.885317 -453.929381  32.410 -1482.642497 -1490.414196 -1498.711120 -1380.755743
22125    gdb_22126              CC1(CC(C1)=NO)C=O       4.11674    0.853990    0.839330   1.9055   77.58 -0.2533 -0.0285  0.2248  1405.2087  0.144412 -439.045335 -439.035915 -439.034971 -439.080288  34.382 -1725.164686 -1735.251265 -1745.327177 -1603.964460
22126    gdb_22127              ON=C1CC(O)(C1)C=O       3.78237    0.921450    0.875680   1.5464   70.56 -0.2541 -0.0436  0.2105  1321.0393  0.121171 -474.975499 -474.966677 -474.965733 -475.009355  32.717 -1545.008734 -1553.692831 -1562.582751 -1436.235069
22127    gdb_22128               CC1(CO)CC(C1)=NO       3.36573    0.891930    0.841520   1.9656   79.54 -0.2417  0.0074  0.2490  1440.5461  0.168186 -440.231325 -440.221387 -440.220443 -440.266758  36.927 -1841.532465 -1853.071100 -1864.333004 -1707.262481
22128    gdb_22129               CCC1(C)CC(C1)=NO       3.70560    0.843770    0.817470   1.0835   86.82 -0.2393  0.0096  0.2490  1527.2852  0.191625 -404.308705 -404.298533 -404.297589 -404.344189  38.209 -2026.422344 -2039.591875 -2052.039771 -1879.069425
22129    gdb_22130               CCC1(O)CC(C1)=NO       3.41731    0.894540    0.847820   1.7654   79.59 -0.2412  0.0079  0.2492  1447.8294  0.167853 -440.236984 -440.227072 -440.226128 -440.271905  37.161 -1845.083538 -1856.638489 -1867.900393 -1710.492270
22130    gdb_22131               COC1(C)CC(C1)=NO       3.94474    0.873360    0.850530   1.4238   80.16 -0.2415  0.0075  0.2489  1442.3992  0.167542 -440.226244 -440.216339 -440.215395 -440.261088  36.742 -1838.344091 -1849.903435 -1861.165339 -1703.704505
22131    gdb_22132               OCC1(O)CC(C1)=NO       3.61257    0.897120    0.856540   2.6119   72.55 -0.2413  0.0081  0.2494  1382.0611  0.144918 -476.161350 -476.151886 -476.150942 -476.195716  35.438 -1661.289289 -1671.347631 -1681.423543 -1539.464692
22132    gdb_22133               CC(=NO)CC1(CC1)C       3.28797    0.911010    0.841620   0.5742   85.85 -0.2397  0.0150  0.2546  1473.5062  0.191521 -404.307066 -404.296600 -404.295656 -404.342859  38.742 -2025.393857 -2038.378900 -2050.826796 -1878.234838
22133    gdb_22134               CC(CC1(C)CO1)=NO       3.36157    0.935640    0.856320   1.3906   78.80 -0.2411  0.0115  0.2526  1413.7186  0.167326 -440.234794 -440.224463 -440.223519 -440.270941  37.164 -1843.709293 -1855.001318 -1866.263222 -1709.887351
22134    gdb_22135               CC(=NO)CC1(CC1)O       3.03405    0.997360    0.875800   1.9997   78.38 -0.2393  0.0056  0.2449  1399.9170  0.168010 -440.236116 -440.226121 -440.225176 -440.271470  37.130 -1844.538860 -1856.041728 -1867.303004 -1710.219304
22135    gdb_22136                 CC#CC#CC(=NO)C       7.59816    0.484440    0.458000   1.0151  106.72 -0.2198 -0.0466  0.1731  2322.4754  0.120573 -400.673965 -400.663355 -400.662410 -400.711975  35.534 -1629.145141 -1636.708507 -1645.597799 -1523.490196
22136    gdb_22137                  CC#CCCC(=NO)C       5.77314    0.514190    0.491820   0.6356   89.19 -0.2374  0.0121  0.2495  2235.0649  0.166990 -403.095329 -403.083878 -403.082933 -403.134835  38.611 -1892.869603 -1903.459445 -1914.720722 -1761.411488
22137    gdb_22138                 CC(=NO)C#CCC#C       5.24312    0.588940    0.532930   0.1964   87.35 -0.2305 -0.0270  0.2035  1966.0021  0.119945 -400.646097 -400.635665 -400.634720 -400.684049  35.768 -1611.657720 -1619.332783 -1628.222075 -1505.966379
22138    gdb_22139                 CC(=NO)C#CCC#N       5.33440    0.586200    0.531610   3.3478   82.26 -0.2441 -0.0400  0.2041  1934.3643  0.109669 -416.752516 -416.742456 -416.741512 -416.790322  33.658 -1529.832429 -1536.851745 -1545.148669 -1430.426846
22139    gdb_22140                 CC(=NO)C#CCC=O       4.90935    0.538460    0.512310   2.2249   83.88 -0.2341 -0.0410  0.1931  2068.2348  0.119761 -437.827991 -437.817541 -437.816597 -437.867374  34.667 -1589.121989 -1596.785129 -1605.675049 -1484.072590
22140    gdb_22141                 CC(=NO)CC#CC#C       4.50856    0.602490    0.589400   0.7620   90.90 -0.2458 -0.0195  0.2263  1858.6098  0.120261 -400.658762 -400.648591 -400.647647 -400.695217  35.716 -1619.605122 -1627.443964 -1636.333884 -1512.974400
22141    gdb_22142                 CC(=NO)CC#CC#N       4.45484    0.600700    0.589910   4.8617   83.54 -0.2669 -0.0457  0.2211  1824.1982  0.110114 -416.758927 -416.749159 -416.748214 -416.795277  33.384 -1533.855389 -1541.057938 -1549.354234 -1433.536153
22142    gdb_22143                 CC(=NO)CC#CC=O       4.87518    0.560940    0.549500   3.5858   80.79 -0.2607 -0.0624  0.1982  1949.4315  0.120080 -437.824643 -437.814222 -437.813278 -437.862670  34.495 -1587.021089 -1594.702427 -1603.592347 -1481.120788
22143    gdb_22144                  CC(=NO)CCCC#C       4.65753    0.553440    0.541910   0.6207   85.84 -0.2417  0.0111  0.2528  2041.9251  0.167069 -403.084465 -403.073547 -403.072603 -403.121790  38.483 -1886.052346 -1896.976650 -1908.238554 -1753.225633
22144    gdb_22145                  CC(=NO)CCCC#N       4.71492    0.551270    0.539160   3.8331   80.69 -0.2518  0.0001  0.2519  2009.3588  0.156962 -419.192910 -419.182406 -419.181461 -419.229948  36.302 -1805.498388 -1815.793300 -1826.461581 -1678.868954
22145    gdb_22146                  CC(=NO)CNCC#N       3.22375    0.727120    0.703620   3.0087   76.30 -0.2458  0.0047  0.2505  1652.8577  0.145595 -435.228101 -435.217771 -435.216827 -435.264920  35.653 -1678.976886 -1688.491805 -1698.567717 -1558.587401
22146    gdb_22147                  CC(=NO)COCC#C       2.15209    1.218030    0.976170   0.6466   75.88 -0.2450  0.0030  0.2480  1278.3520  0.143362 -438.994417 -438.983958 -438.983014 -439.031110  36.597 -1693.213182 -1702.647780 -1712.723692 -1573.104822
22147    gdb_22148                  CC(=NO)COCC#N       2.15921    1.252580    1.004910   2.9458   71.39 -0.2566 -0.0132  0.2434  1234.4578  0.133162 -455.101019 -455.090980 -455.090036 -455.137230  34.497 -1611.502725 -1620.311697 -1629.794613 -1497.469280
22148    gdb_22149                  CC(=NO)CCCC=O       4.96359    0.522730    0.505220   2.2496   81.04 -0.2452 -0.0239  0.2214  2126.4277  0.166962 -440.261956 -440.251011 -440.250067 -440.300125  37.248 -1860.753693 -1871.660427 -1882.922331 -1728.200574
22149    gdb_22150                  CC(=NO)CCNC=O       4.32848    0.669140    0.607700   3.0180   77.13 -0.2412  0.0083  0.2495  1778.0923  0.157075 -456.334792 -456.324193 -456.323249 -456.372541  36.373 -1757.854767 -1768.089439 -1778.758347 -1631.415468
22150    gdb_22151                  CC(CCOC=N)=NO       5.65316    0.543190    0.523040   3.2903   79.13 -0.2511  0.0027  0.2538  2060.5175  0.156185 -456.301628 -456.290808 -456.289864 -456.340356  36.291 -1737.044058 -1747.140051 -1757.808959 -1611.219091
22151    gdb_22152                  CC(=NO)CCOC=O       4.93664    0.576000    0.537320   3.9912   74.05 -0.2557 -0.0038  0.2519  1960.5690  0.144248 -476.205393 -476.195010 -476.194066 -476.242719  35.162 -1688.926668 -1698.408329 -1708.484241 -1568.959498
22152    gdb_22153                  CC(=NO)CNCC=O       3.24236    0.712120    0.618360   3.3040   76.00 -0.2359 -0.0203  0.2155  1773.1919  0.155568 -456.298552 -456.287777 -456.286833 -456.336299  36.658 -1735.113841 -1745.238071 -1755.906979 -1608.673287
22153    gdb_22154                  CC(=NO)COCC=O       2.04152    1.172640    0.900810   2.0967   72.08 -0.2451 -0.0291  0.2160  1337.9740  0.143209 -476.173775 -476.163412 -476.162468 -476.210748  35.512 -1669.086089 -1678.580300 -1688.656212 -1548.897407
22154    gdb_22155                  CC(=NO)COC=NC       2.90058    0.753760    0.689850   2.4797   79.89 -0.2498 -0.0055  0.2443  1708.6966  0.155559 -456.297919 -456.287164 -456.286220 -456.335445  36.729 -1734.716628 -1744.853408 -1755.522316 -1608.137395
22155    gdb_22156                  CC(=NO)CC#CCO       4.37372    0.562360    0.544040   1.2608   81.18 -0.2482  0.0063  0.2545  2017.1036  0.144035 -439.011348 -439.000451 -438.999507 -439.049768  37.051 -1703.837537 -1712.997286 -1723.073198 -1584.812885
22156    gdb_22157                  CCC#CCC(=NO)C       4.24490    0.572740    0.552670   0.8463   88.68 -0.2428  0.0121  0.2549  2071.6183  0.167404 -403.093916 -403.082727 -403.081782 -403.132819  38.430 -1891.982933 -1902.737182 -1913.998459 -1760.146430
22157    gdb_22158                  CC(=NO)CN=COC       3.05487    0.792180    0.636450   2.4667   79.48 -0.2362  0.0120  0.2481  1737.2004  0.155255 -456.290387 -456.279333 -456.278389 -456.328242  37.133 -1729.990230 -1739.939385 -1750.608293 -1603.617447
22158    gdb_22159                  CC(=NO)C#CCCO       5.19555    0.506270    0.465310   0.8446   85.90 -0.2260 -0.0227  0.2033  2266.3737  0.143994 -439.016340 -439.005338 -439.004394 -439.054891  37.089 -1706.970062 -1716.063923 -1726.139835 -1588.027614
22159    gdb_22160                  CCCC#CC(=NO)C       5.05751    0.510120    0.468730   0.8714   93.83 -0.2233 -0.0202  0.2031  2350.5598  0.167480 -403.096092 -403.084905 -403.083961 -403.134638  38.351 -1893.348393 -1904.103897 -1915.365801 -1761.287869
22160    gdb_22161                  CC(=NO)C#CCOC       5.39267    0.519350    0.477970   1.6754   87.39 -0.2276 -0.0248  0.2028  2256.5964  0.143432 -439.001744 -438.990785 -438.989841 -439.040272  36.559 -1697.810941 -1706.931784 -1717.007696 -1578.854060
22161    gdb_22162                   CC(=NO)CCCCO       5.23290    0.482660    0.467880   1.5984   83.37 -0.2392  0.0165  0.2558  2326.4877  0.190842 -441.448186 -441.436629 -441.435685 -441.486797  39.810 -1977.272074 -1989.571878 -2002.019774 -1831.625352
22162    gdb_22163                   CC(=NO)COCCO       2.43896    1.085170    0.796640   2.9286   75.71 -0.2412  0.0018  0.2430  1453.6995  0.167851 -477.367583 -477.357036 -477.356092 -477.403974  37.259 -1790.359733 -1801.515588 -1812.777492 -1656.434880
22163    gdb_22164                   CCCCCC(=NO)C       5.09267    0.487120    0.471820   0.7326   90.81 -0.2376  0.0183  0.2559  2407.7477  0.214253 -405.528326 -405.516564 -405.515620 -405.567074  41.086 -2163.893878 -2177.842776 -2191.476664 -2005.218187
22164    gdb_22165                   CCCOCC(=NO)C       2.18285    0.917200    0.768640   0.7204   82.18 -0.2459  0.0077  0.2536  1613.3851  0.190787 -441.442051 -441.430754 -441.429809 -441.480141  39.301 -1973.422306 -1985.885262 -1998.332531 -1827.448653
22165    gdb_22166                   CCOCCC(=NO)C       5.38039    0.521400    0.503090   1.1652   84.26 -0.2419  0.0131  0.2550  2234.6160  0.190461 -441.445849 -441.434422 -441.433477 -441.484006  39.353 -1975.805585 -1988.186965 -2000.634234 -1829.873975
22166    gdb_22167                   CC(=NO)CCCOC       5.30737    0.503600    0.487090   1.1170   84.18 -0.2402  0.0162  0.2564  2281.7722  0.190552 -441.440803 -441.429311 -441.428367 -441.479225  39.273 -1972.639175 -1984.979767 -1997.427663 -1826.873854
22167    gdb_22168                CC1(C=CCC1=NO)C       2.26552    1.485290    1.119280   0.4853   83.47 -0.2360  0.0125  0.2485  1176.5616  0.169354 -403.131114 -403.121784 -403.120839 -403.164787  35.740 -1915.325013 -1927.245801 -1938.507078 -1780.206637
22168    gdb_22169                CC1(O)C=CCC1=NO       2.31926    1.507750    1.123060   1.5719   76.82 -0.2468  0.0003  0.2471  1134.1519  0.145426 -439.053587 -439.044414 -439.043470 -439.087234  34.684 -1730.342890 -1740.584464 -1750.660376 -1608.323137
22169    gdb_22170                CC1(CC=CC1=NO)C       2.27623    1.480030    1.119110   1.0782   85.83 -0.2190 -0.0249  0.1940  1177.2489  0.169973 -403.135913 -403.126669 -403.125725 -403.169898  35.381 -1918.336429 -1930.311183 -1941.573087 -1783.413836
22170    gdb_22171              CC1(C(=NO)C=CN1)C       2.37535    1.482600    1.137870   2.2689   83.10 -0.1865 -0.0100  0.1765  1144.2194  0.158471 -419.188708 -419.179552 -419.178607 -419.221939  35.293 -1802.861595 -1814.002390 -1824.670670 -1673.843234
22171    gdb_22172                CC1(O)CC=CC1=NO       2.33172    1.501630    1.125730   1.0444   78.90 -0.2281 -0.0335  0.1947  1132.1103  0.146341 -439.063880 -439.054929 -439.053985 -439.097421  34.159 -1736.801840 -1747.182721 -1757.258633 -1614.715571
22172    gdb_22173                 CC1(CCCC1=NO)C       2.15120    1.453780    1.086830   0.7070   84.89 -0.2374  0.0141  0.2516  1230.8427  0.193356 -404.338529 -404.328891 -404.327947 -404.372525  37.200 -2045.137172 -2058.641793 -2071.089689 -1896.850520
22173    gdb_22174                 CC1(COCC1=NO)C       2.21265    1.473490    1.106970   1.0830   77.94 -0.2475  0.0047  0.2522  1180.4691  0.169447 -440.255188 -440.245761 -440.244817 -440.288954  35.563 -1856.506712 -1868.366004 -1879.627908 -1721.190671
22174    gdb_22175               CC1(C(=NO)CCO1)C       2.28381    1.443150    1.111510   0.9954   78.08 -0.2458  0.0057  0.2515  1181.1057  0.169102 -440.262162 -440.252687 -440.251743 -440.296126  35.798 -1860.882960 -1872.712132 -1883.974036 -1725.691166
22175    gdb_22176                 CC1(O)CCCC1=NO       2.19815    1.472570    1.095790   1.3838   77.73 -0.2482  0.0025  0.2506  1183.9545  0.169719 -440.266840 -440.257451 -440.256507 -440.300729  36.000 -1863.818447 -1875.701585 -1886.963489 -1728.579590
22176    gdb_22177                 CC1(O)COCC1=NO       2.25697    1.490000    1.114540   1.6338   70.88 -0.2572 -0.0068  0.2504  1135.3669  0.145616 -476.181369 -476.172115 -476.171171 -476.215221  34.459 -1673.851392 -1684.041511 -1694.117423 -1551.704255
22177    gdb_22178               CC1(C)C(O)CC1=NO       2.44939    1.222470    1.001320   1.4635   79.45 -0.2409  0.0092  0.2502  1265.9205  0.167565 -440.236196 -440.225990 -440.225046 -440.270883  37.933 -1844.589061 -1855.959524 -1867.221428 -1709.850956
22178    gdb_22179               CC1(O)C(O)CC1=NO       2.52985    1.224970    1.005870   1.2221   72.36 -0.2493 -0.0010  0.2483  1223.7967  0.143616 -476.162703 -476.152573 -476.151628 -476.197524  36.935 -1662.138309 -1671.778730 -1681.854014 -1540.599228
22179    gdb_22180               CC1CC(=NO)C1(C)C       2.37209    1.214950    0.991200   0.9025   86.47 -0.2388  0.0132  0.2521  1323.2804  0.191336 -404.311174 -404.300807 -404.299863 -404.346034  38.997 -2027.971664 -2041.018831 -2053.466727 -1880.227180
22180    gdb_22181               CC1CC(=NO)C1(C)O       2.45489    1.216960    0.994580   0.8486   79.44 -0.2470  0.0033  0.2504  1281.0028  0.167396 -440.238497 -440.228242 -440.227298 -440.273416  37.985 -1846.032959 -1857.372674 -1868.634578 -1711.440436
22181    gdb_22182               CC1(C(=NO)CN1C)C       2.47338    1.234400    1.017650   0.8938   83.68 -0.2128  0.0095  0.2223  1282.7216  0.179327 -420.344997 -420.334730 -420.333786 -420.379546  38.211 -1900.591729 -1912.812467 -1924.667367 -1759.029464
22182    gdb_22183                 C#CCC(=NO)CC#C       1.68797    1.366490    0.864350   0.2283   79.37 -0.2563 -0.0044  0.2519  1338.7730  0.119897 -400.636367 -400.626407 -400.625463 -400.672515  35.805 -1605.552058 -1613.523304 -1622.413224 -1498.728690
22183    gdb_22184                 C#CCC(=NO)CC=O       2.20507    1.189890    0.817140   2.6377   74.41 -0.2480 -0.0295  0.2185  1341.8977  0.119391 -437.815145 -437.805125 -437.804181 -437.851785  34.722 -1581.061009 -1588.993978 -1597.883898 -1474.290352
22184    gdb_22185               C(C=O)C(=NO)CC=O       2.23187    0.999410    0.752490   2.7654   70.18 -0.2530 -0.0476  0.2054  1452.6032  0.119929 -474.993440 -474.983566 -474.982621 -475.030459  33.291 -1556.266873 -1564.290831 -1573.180123 -1449.478019
22185    gdb_22186                 CC#CC(=NO)C#CC       1.99097    0.893240    0.621380   1.2783   93.69 -0.2206 -0.0417  0.1789  1777.1474  0.119998 -400.661799 -400.650822 -400.649878 -400.702129  35.882 -1621.510866 -1628.843937 -1637.733857 -1517.311742
22186    gdb_22187                 CC#CC(=NO)CC#C       1.85606    1.166380    0.722610   0.6435   85.53 -0.2295 -0.0277  0.2018  1516.9039  0.119622 -400.649036 -400.638528 -400.637584 -400.687157  35.945 -1613.501969 -1621.129341 -1630.019261 -1507.916677
22187    gdb_22188                 CC#CC(=NO)CC#N       1.93153    1.160060    0.731290   2.9432   81.25 -0.2433 -0.0426  0.2007  1479.3689  0.109396 -416.757241 -416.747148 -416.746204 -416.794785  33.805 -1532.797409 -1539.796017 -1548.092941 -1433.227418
22188    gdb_22189                 CC#CC(=NO)CC=O       1.98341    0.983870    0.690720   2.3332   82.27 -0.2361 -0.0429  0.1931  1598.5106  0.120057 -437.828935 -437.818585 -437.817640 -437.866722  34.583 -1589.714358 -1597.440249 -1606.329541 -1483.663454
22189    gdb_22190                  CC#CC(=NO)CCO       2.00710    0.887470    0.642370   1.5261   84.40 -0.2275 -0.0245  0.2031  1730.7406  0.144130 -439.015193 -439.004194 -439.003250 -439.053851  37.091 -1706.250309 -1715.346052 -1725.421964 -1587.375004
22190    gdb_22191                  CCCC(=NO)C#CC       2.42093    0.780350    0.598830   1.0885   91.25 -0.2271 -0.0193  0.2077  1896.0791  0.167297 -403.096304 -403.085038 -403.084094 -403.134618  38.469 -1893.481425 -1904.187356 -1915.449260 -1761.275318
22191    gdb_22192                  CC#CC(=NO)COC       2.48951    0.815850    0.621660   2.0043   84.94 -0.2286 -0.0214  0.2073  1792.2536  0.143321 -439.002892 -438.991850 -438.990906 -439.041125  36.676 -1698.531321 -1707.600081 -1717.675993 -1579.389325
22192    gdb_22193                  CCCC(=NO)CC#C       1.62472    1.166850    0.690520   0.0832   84.33 -0.2454  0.0135  0.2588  1627.0177  0.166916 -403.082657 -403.071891 -403.070947 -403.119484  38.526 -1884.917809 -1895.937495 -1907.199399 -1751.778597
22193    gdb_22194                  CCCC(=NO)CC#N       1.64389    1.166170    0.693750   3.4519   79.48 -0.2637 -0.0042  0.2595  1596.0334  0.156683 -419.190551 -419.180180 -419.179236 -419.227085  36.406 -1804.018094 -1814.396465 -1825.065373 -1677.072396
22194    gdb_22195          C[NH2+]CC(CC#N)=N[O-]       1.98831    1.229920    0.847050   8.2679   83.81 -0.1509  0.0072  0.1581  1372.1477  0.145805 -435.173912 -435.163820 -435.162876 -435.209528  35.122 -1644.972800 -1654.637067 -1664.712979 -1523.828423
22195    gdb_22196                  C#CCC(=NO)CCO       1.64110    1.171170    0.692080   1.3524   77.12 -0.2475  0.0100  0.2575  1561.0820  0.143498 -439.002793 -438.992240 -438.991295 -439.039403  37.270 -1698.469198 -1707.844810 -1717.920094 -1578.308754
22196    gdb_22197                C(CO)C(=NO)CC#N       1.66220    1.167610    0.694570   4.7616   72.26 -0.2651 -0.0078  0.2573  1531.6704  0.133195 -455.110105 -455.099908 -455.098964 -455.146688  35.169 -1617.204272 -1625.914097 -1635.397013 -1503.404260
22197    gdb_22198                  CCCC(=NO)CC=O       2.09039    0.922260    0.690190   2.3520   79.81 -0.2432 -0.0302  0.2130  1665.4301  0.167378 -440.261745 -440.251079 -440.250135 -440.298937  37.140 -1860.621288 -1871.703097 -1882.965001 -1727.455093
22198    gdb_22199                C(CO)C(=NO)CC=O       2.14522    0.909230    0.685070   3.3687   72.49 -0.2450 -0.0315  0.2135  1605.4877  0.143926 -476.181713 -476.171260 -476.170316 -476.218679  35.903 -1674.067255 -1683.504991 -1693.580903 -1553.874181
22199    gdb_22200                   CCCC(=NO)CCC       2.38023    0.776190    0.621360   0.4633   89.40 -0.2386  0.0198  0.2584  1917.6406  0.214840 -405.527188 -405.515744 -405.514800 -405.564563  40.944 -2163.179773 -2177.328218 -2190.962106 -2003.642512
22200    gdb_22201                   CCCC(=NO)CCO       2.41716    0.770700    0.618620   1.1346   82.04 -0.2418  0.0129  0.2548  1854.1118  0.191591 -441.447955 -441.436801 -441.435856 -441.485078  39.610 -1977.127119 -1989.679809 -2002.127078 -1830.546664
22201    gdb_22202                   CCCC(=NO)COC       1.80653    0.966150    0.641940   1.1135   83.19 -0.2394  0.0190  0.2584  1789.2580  0.190442 -441.438799 -441.427452 -441.426508 -441.476414  39.391 -1971.381647 -1983.813228 -1996.261124 -1825.109927
22202    gdb_22203           C[NH2+]CC(COC)=N[O-]       1.99711    1.181810    0.889400   9.2638   84.84 -0.1322  0.0199  0.1520  1407.1269  0.180071 -457.416845 -457.405957 -457.405013 -457.453272  38.012 -1809.001143 -1820.831570 -1832.686470 -1668.361316
22203    gdb_22204                   COCC(=NO)CCO       1.69634    1.186940    0.833730   2.1520   74.79 -0.2508 -0.0039  0.2469  1453.1257  0.168253 -477.358663 -477.347827 -477.346883 -477.395717  37.630 -1784.762353 -1795.736858 -1806.998762 -1651.253538
22204    gdb_22205                 C(CO)C(=NO)CCO       2.44659    0.769330    0.617540   2.2596   74.71 -0.2441  0.0095  0.2536  1782.0518  0.168185 -477.368263 -477.357314 -477.356370 -477.405211  38.365 -1790.786439 -1801.690036 -1812.951940 -1657.211108
22205    gdb_22206                CC#CC(=NO)C(C)C       2.03017    1.025060    0.803930   0.9344   90.94 -0.2250 -0.0192  0.2058  1543.9695  0.167118 -403.095682 -403.084381 -403.083437 -403.134309  39.068 -1893.091114 -1903.775082 -1915.036986 -1761.081418
22206    gdb_22207                CC#CC(=NO)C(C)O       2.29397    1.013070    0.775860   1.3319   84.08 -0.2310 -0.0291  0.2019  1513.2155  0.143366 -439.019743 -439.008709 -439.007765 -439.057298  37.962 -1709.105475 -1718.179255 -1728.255167 -1589.538028
22207    gdb_22208                CC#CC(C)C(C)=NO       2.61492    0.855030    0.724640   0.7388   87.67 -0.2401  0.0143  0.2544  1644.7726  0.166568 -403.094393 -403.082905 -403.081960 -403.133165  39.316 -1892.282255 -1902.848879 -1914.110155 -1760.363548
22208    gdb_22209       NC(=[NH2+])C(CC#C)=N[O-]       1.99242    1.467860    0.890200   6.2196   81.65 -0.1812 -0.0435  0.1378  1253.5430  0.122217 -433.992770 -433.983351 -433.982407 -434.026898  35.200 -1531.647185 -1539.956659 -1548.846579 -1422.940036
22209    gdb_22210       NC(=[NH2+])C(CC#N)=N[O-]       1.99886    1.496040    0.896800   5.6163   76.49 -0.1958 -0.0560  0.1398  1220.5867  0.111747 -450.101916 -450.092781 -450.091837 -450.136013  33.286 -1451.533111 -1459.131617 -1467.428541 -1349.183883
22210    gdb_22211               CC(=NO)C(=N)NC=O       3.64938    0.938640    0.750050   4.4572   73.48 -0.2574 -0.0519  0.2055  1429.3771  0.123192 -471.203838 -471.194441 -471.193497 -471.238663  33.083 -1527.418402 -1535.741054 -1544.630974 -1418.892603
22211    gdb_22212               CC(=NO)C(=N)OC=O       2.26847    1.295560    0.850610   2.7604   69.84 -0.2711 -0.0633  0.2079  1282.5439  0.109553 -491.066488 -491.057020 -491.056076 -491.101852  32.573 -1453.500979 -1460.890525 -1469.187449 -1352.050972
22212    gdb_22213       NC(=[NH2+])C(CC=O)=N[O-]       1.93244    1.564100    0.919350   5.0358   77.42 -0.1830 -0.0452  0.1378  1213.3465  0.122513 -471.177183 -471.167878 -471.166934 -471.211229  33.927 -1510.692149 -1519.072532 -1527.962452 -1401.677521
22213    gdb_22214                CC(C)C(=NO)CC#C       2.03198    1.235470    0.997500   0.4858   83.40 -0.2481  0.0056  0.2536  1307.5804  0.167337 -403.080472 -403.069933 -403.068988 -403.115752  38.904 -1883.546702 -1894.708832 -1905.970109 -1749.436734
22214    gdb_22215                CC(C)C(=NO)CC#N       2.03899    1.246530    1.002830   3.6026   78.42 -0.2639 -0.0124  0.2515  1278.6556  0.157106 -419.188432 -419.178265 -419.177321 -419.223635  36.742 -1802.688402 -1813.194786 -1823.863694 -1674.907490
22215    gdb_22216                CC(C)C(=NO)CC=O       2.03663    1.162810    0.881920   2.2716   79.31 -0.2444 -0.0326  0.2118  1383.5340  0.167071 -440.259315 -440.248610 -440.247666 -440.296180  37.788 -1859.096441 -1870.153778 -1881.415682 -1725.725051
22216    gdb_22217                CC(=NO)C(O)CC#C       3.45814    0.852100    0.723990   1.5327   77.80 -0.2527 -0.0011  0.2515  1536.4601  0.143106 -439.008658 -438.998000 -438.997056 -439.045098  37.887 -1702.149538 -1711.459261 -1721.535173 -1581.882418
22217    gdb_22218                CC(=NO)C(O)CC#N       3.45111    0.855630    0.726300   5.0012   72.82 -0.2679 -0.0156  0.2523  1502.3797  0.132947 -455.117337 -455.107090 -455.106146 -455.153591  35.688 -1621.742417 -1630.420867 -1639.903783 -1507.735955
22218    gdb_22219                CC(CC#C)C(C)=NO       3.32213    0.840890    0.725760   0.8545   84.68 -0.2452  0.0118  0.2570  1577.3303  0.166681 -403.085232 -403.074375 -403.073430 -403.121510  39.149 -1886.533645 -1897.496227 -1908.757504 -1753.049930
22219    gdb_22220                CC(CC#N)C(C)=NO       3.31123    0.846790    0.726840   4.0852   79.51 -0.2581 -0.0011  0.2569  1542.6281  0.156463 -419.194565 -419.184064 -419.183120 -419.230799  37.004 -1806.536915 -1816.833710 -1827.502618 -1679.402964
22220    gdb_22221                CC(=NO)C(O)CC=O       3.27502    0.825120    0.698890   3.0252   72.64 -0.2498 -0.0189  0.2309  1569.8164  0.143127 -476.187384 -476.176821 -476.175877 -476.224103  36.578 -1677.625859 -1686.994568 -1697.070480 -1557.277790
22221    gdb_22222                CC(CC=O)C(C)=NO       3.14867    0.809560    0.695510   2.9235   79.65 -0.2482 -0.0200  0.2282  1618.9743  0.166410 -440.261809 -440.250894 -440.249950 -440.298980  37.968 -1860.661449 -1871.587008 -1882.848912 -1727.482076
22222    gdb_22223                CC(NC=O)C(C)=NO       3.09926    0.912880    0.773980   3.6290   76.67 -0.2466 -0.0009  0.2457  1480.7127  0.156571 -456.338740 -456.328240 -456.327295 -456.374947  36.962 -1760.332172 -1770.628968 -1781.297248 -1632.925255
22223    gdb_22224                CC(OC=N)C(C)=NO       2.20724    1.041770    0.857450   2.9835   77.88 -0.2561 -0.0044  0.2517  1425.4291  0.155737 -456.307075 -456.296394 -456.295450 -456.343849  37.096 -1740.462100 -1750.645316 -1761.314224 -1613.410980
22224    gdb_22225                CC(OC=O)C(C)=NO       2.28739    0.994800    0.837340   3.7597   73.30 -0.2618 -0.0090  0.2528  1428.0138  0.143472 -476.210033 -476.199506 -476.198561 -476.246897  36.098 -1691.838310 -1701.229610 -1711.304894 -1571.581230
22225    gdb_22226                CCCC(=NO)C(=O)N       2.53214    0.991140    0.721720   3.2837   76.56 -0.2477 -0.0389  0.2088  1557.7766  0.156955 -456.343836 -456.333350 -456.332406 -456.380557  37.410 -1763.529958 -1773.835539 -1784.504447 -1636.445581
22226    gdb_22227                CCNC(=O)C(=NO)C       3.00059    0.887110    0.724190   3.2485   78.49 -0.2457 -0.0361  0.2096  1590.5677  0.156990 -456.348909 -456.338285 -456.337341 -456.386312  36.894 -1766.713311 -1776.932296 -1787.601204 -1640.056895
22227    gdb_22228                CCOC(=N)C(C)=NO       3.88598    0.825400    0.689510   1.3745   78.58 -0.2451 -0.0337  0.2114  1621.5520  0.156388 -456.319365 -456.308723 -456.307779 -456.356828  36.740 -1748.174186 -1758.381874 -1769.050782 -1621.555420
22228    gdb_22229        C[NH2+]CC(=O)C(C)=N[O-]       2.96839    0.931040    0.782100   5.8149   81.95 -0.1846 -0.0568  0.1278  1494.9515  0.156866 -456.290092 -456.279849 -456.278905 -456.326120  35.784 -1729.805115 -1740.263180 -1750.932088 -1602.285873
22229    gdb_22230        C[NH2+]CC(=N[O-])C(C)=O       2.70295    1.072730    0.796370   4.4983   80.26 -0.1852 -0.0640  0.1213  1438.7778  0.156642 -456.287463 -456.277515 -456.276571 -456.322498  35.321 -1728.155393 -1738.798574 -1749.467482 -1600.013036
22230    gdb_22231        C[NH2+]CC(=N[O-])C(N)=O       2.85012    1.085070    0.812520   4.8528   76.64 -0.1816 -0.0390  0.1427  1389.3562  0.146110 -472.366304 -472.357117 -472.356172 -472.400221  33.833 -1629.024659 -1639.256193 -1649.331478 -1506.558120
22231    gdb_22232        C[NH2+]CC(=NO)C([O-])=O       2.30809    1.157300    0.835320  14.5872   71.40 -0.1776 -0.0153  0.1622  1360.0395  0.134314 -492.198403 -492.188577 -492.187633 -492.234644  34.022 -1535.936209 -1544.878212 -1554.361128 -1421.665565
22232    gdb_22233        COCC(=N[O-])C(N)=[NH2+]       2.31333    1.291520    0.955630   5.7409   76.22 -0.1810 -0.0372  0.1439  1255.5843  0.145121 -472.355705 -472.346010 -472.345066 -472.390196  35.501 -1622.373691 -1632.286451 -1642.362363 -1500.267342
22233    gdb_22234                 CC(C)C(=NO)CCO       2.37745    0.903340    0.797760   1.4572   81.60 -0.2434  0.0104  0.2538  1562.9417  0.191269 -441.443856 -441.432630 -441.431685 -441.480360  40.313 -1974.554960 -1987.062469 -1999.509738 -1827.586077
22234    gdb_22235                 CC(O)C(CCO)=NO       2.11428    1.059850    0.834020   0.9433   74.30 -0.2495 -0.0045  0.2450  1441.8266  0.167983 -477.370106 -477.359363 -477.358419 -477.406397  38.673 -1791.942938 -1802.975802 -1814.237706 -1657.955334
22235    gdb_22236                 CCCC(=NO)C(C)C       2.03289    0.981800    0.757790   0.4730   88.74 -0.2386  0.0205  0.2591  1656.6481  0.214490 -405.525466 -405.514037 -405.513093 -405.562302  41.581 -2162.099202 -2176.257060 -2189.890948 -2002.223714
22236    gdb_22237                 CCCC(=NO)C(C)O       2.13514    0.991900    0.755570   1.4322   81.89 -0.2406  0.0173  0.2579  1605.7355  0.190611 -441.451323 -441.440079 -441.439135 -441.487868  40.546 -1979.240570 -1991.736784 -2004.184680 -1832.297415
22237    gdb_22238         C[NH2+]CC(=N[O-])C(C)O       1.98566    1.128830    0.854490   9.5747   86.52 -0.1261  0.0262  0.1523  1455.5417  0.179201 -457.431629 -457.420358 -457.419414 -457.468945  39.549 -1818.278236 -1829.868327 -1841.723227 -1678.196264
22238    gdb_22239                 CC(C)C(=NO)COC       1.96804    1.246340    0.906170   0.8282   81.71 -0.2488  0.0026  0.2513  1400.3264  0.191011 -441.436297 -441.425128 -441.424183 -441.473379  39.663 -1969.811619 -1982.354897 -1994.802165 -1823.205437
22239    gdb_22240                 CC(=NO)C(O)CCO       3.13844    0.714530    0.677970   0.8159   75.48 -0.2470  0.0078  0.2548  1717.4597  0.166946 -477.371590 -477.360301 -477.359357 -477.408907  39.333 -1792.874162 -1803.564405 -1814.826309 -1659.530382
22240    gdb_22241                 CC(CCO)C(C)=NO       3.05690    0.744550    0.658320   1.4760   82.40 -0.2396  0.0187  0.2584  1747.4793  0.190656 -441.446218 -441.434783 -441.433839 -441.483587  40.433 -1976.037136 -1988.413496 -2000.861392 -1829.611049
22241    gdb_22242                 CCCC(C)C(C)=NO       2.99103    0.745480    0.662250   0.6320   89.71 -0.2380  0.0199  0.2579  1815.7309  0.214147 -405.526430 -405.514806 -405.513862 -405.563867  41.688 -2162.704121 -2176.739615 -2190.373503 -2003.205766
22242    gdb_22243                 CCCC(O)C(C)=NO       3.07090    0.718660    0.679350   1.6643   82.80 -0.2448  0.0099  0.2548  1785.9065  0.190383 -441.451698 -441.440203 -441.439259 -441.489146  40.601 -1979.475885 -1991.814595 -2004.262491 -1833.099371
22243    gdb_22244                 CCOC(C)C(C)=NO       2.85042    0.794970    0.742980   0.9517   83.49 -0.2434  0.0135  0.2569  1675.0077  0.189802 -441.447643 -441.436088 -441.435144 -441.485668  40.302 -1976.931336 -1989.232395 -2001.680291 -1830.916895
22244    gdb_22245                 COCC(C)C(C)=NO       2.88064    0.819080    0.688570   0.4373   82.84 -0.2409  0.0158  0.2567  1700.6149  0.190291 -441.441645 -441.430228 -441.429284 -441.478847  39.966 -1973.167538 -1985.555193 -1998.003089 -1826.636656
22245    gdb_22246                 COCC(O)C(C)=NO       3.38088    0.754600    0.711160   2.3482   76.35 -0.2441  0.0066  0.2508  1663.7851  0.167246 -477.368150 -477.357189 -477.356245 -477.405015  38.297 -1790.715531 -1801.611597 -1812.873501 -1657.088117
22246    gdb_22247     CC(=O)C(=N[O-])C(N)=[NH2+]       2.21094    1.594350    0.931610   4.8695   75.01 -0.1969 -0.0515  0.1454  1191.6699  0.121493 -471.207413 -471.198145 -471.197201 -471.241499  33.890 -1529.661747 -1538.065347 -1546.955267 -1420.672218
22247    gdb_22248     NC(=[NH2+])C(=N[O-])C(N)=O       2.20216    1.646360    0.942740   4.7888   71.93 -0.1912 -0.0452  0.1459  1153.1079  0.111848 -487.278337 -487.269467 -487.268523 -487.311632  33.334 -1425.563024 -1433.327192 -1441.624116 -1322.454510
22248    gdb_22249      CC(=N[O-])C(O)C(N)=[NH2+]       2.57878    1.202300    0.856690   5.8588   75.13 -0.1991 -0.0094  0.1898  1318.7473  0.146019 -472.355464 -472.345455 -472.344511 -472.391152  36.119 -1622.222462 -1631.938183 -1642.014095 -1500.867241
22249    gdb_22250              CC(C(C)=O)C(C)=NO       2.81026    1.051400    0.877700   2.5111   78.84 -0.2383 -0.0163  0.2219  1389.8398  0.166235 -440.272807 -440.261721 -440.260777 -440.309866  38.751 -1867.562793 -1878.381048 -1889.642952 -1734.313139
22250    gdb_22251              CC(C(N)=O)C(C)=NO       2.82339    1.057500    0.903780   3.4947   75.22 -0.2391  0.0138  0.2529  1340.2256  0.156104 -456.344801 -456.333944 -456.333000 -456.381457  38.353 -1764.135504 -1774.208279 -1784.877187 -1637.010339
22251    gdb_22252              CC(C)C(=NO)C(=O)N       1.71560    1.592870    1.008560   3.2577   76.34 -0.2484 -0.0378  0.2106  1251.2244  0.157028 -456.347492 -456.336926 -456.335982 -456.383697  38.015 -1765.824131 -1776.079511 -1786.748419 -1638.415959
22252    gdb_22253      CC(O)C(=N[O-])C(N)=[NH2+]       2.23907    1.373370    1.012300   6.0790   76.25 -0.1776 -0.0336  0.1440  1212.9017  0.144719 -472.367608 -472.357982 -472.357038 -472.401533  36.527 -1629.842931 -1639.798989 -1649.874901 -1507.381412
22253    gdb_22254              CC(=NO)C(=O)N(C)C       2.67009    1.146080    0.868380   3.1733   78.49 -0.2378 -0.0263  0.2115  1363.0391  0.156176 -456.330756 -456.319924 -456.318980 -456.367317  37.254 -1755.322141 -1765.410603 -1776.079511 -1628.137361
22254    gdb_22255               CC(C)C(=NO)C(C)C       2.06848    1.177270    0.978930   0.4357   88.19 -0.2409  0.0161  0.2570  1413.1686  0.214318 -405.523969 -405.512574 -405.511630 -405.559846  42.231 -2161.159821 -2175.339015 -2188.972903 -2000.682552
22255    gdb_22256               CC(C)C(=NO)C(C)O       1.80902    1.374400    1.041350   1.4152   81.68 -0.2407  0.0104  0.2511  1309.3079  0.190915 -441.447311 -441.436213 -441.435269 -441.482921  40.973 -1976.723003 -1989.310834 -2001.758730 -1829.193128
22256    gdb_22257               CC(C)C(C)C(C)=NO       2.33618    1.037300    0.867780   0.4709   88.55 -0.2390  0.0167  0.2556  1498.0304  0.213751 -405.525246 -405.513634 -405.512690 -405.562417  42.288 -2161.961150 -2176.004174 -2189.638062 -2002.295878
22257    gdb_22258               CC(C)C(O)C(C)=NO       2.53564    1.001090    0.865090   1.7213   81.81 -0.2453  0.0090  0.2543  1459.6339  0.189849 -441.452281 -441.440770 -441.439826 -441.489160  41.303 -1979.841723 -1992.170393 -2004.618289 -1833.108156
22258    gdb_22259               CC(O)C(C)C(C)=NO       2.44504    1.039160    0.870810   1.7541   81.88 -0.2344  0.0182  0.2526  1445.6073  0.190207 -441.451893 -441.440496 -441.439551 -441.488999  41.161 -1979.598250 -1991.998455 -2004.445724 -1833.007127
22259    gdb_22260               CC(O)C(O)C(C)=NO       2.29182    1.122760    0.982490   2.2170   74.06 -0.2471  0.0047  0.2518  1312.4448  0.167275 -477.380704 -477.369896 -477.368952 -477.416733  39.249 -1798.593279 -1809.585354 -1820.847258 -1664.441267
22260    gdb_22261               CC(=NO)C1(CCC1)C       2.73711    1.108250    0.997070   0.5647   85.35 -0.2367  0.0187  0.2554  1327.2353  0.192139 -404.308221 -404.298089 -404.297145 -404.343294  37.958 -2026.118629 -2039.313261 -2051.761157 -1878.507805
22261    gdb_22262               CC(=NO)C1(C)CCO1       2.62449    1.179080    1.080240   1.1381   78.20 -0.2433  0.0102  0.2536  1242.4275  0.168010 -440.235226 -440.225181 -440.224237 -440.270666  36.430 -1843.980377 -1855.451869 -1866.713773 -1709.714786
22262    gdb_22263               CC(=NO)C1(COC1)C       2.72631    1.118180    1.010510   1.9253   77.88 -0.2438  0.0079  0.2517  1278.2679  0.168307 -440.226297 -440.216303 -440.215359 -440.261639  36.131 -1838.377349 -1849.880844 -1861.142748 -1704.050263
22263    gdb_22264               CC(=NO)C1(CCC1)O       2.43906    1.276080    1.054330   1.5414   78.06 -0.2467  0.0092  0.2558  1231.9186  0.168192 -440.234834 -440.224855 -440.223911 -440.270056  36.937 -1843.734394 -1855.247301 -1866.509205 -1709.332006
22264    gdb_22265       CC(=N[O-])C1(O)C[NH2+]C1       2.36503    1.421450    1.035100   4.2104   76.49 -0.1985 -0.0113  0.1873  1188.7371  0.158219 -456.257602 -456.248203 -456.247259 -456.292488  34.473 -1709.417347 -1720.405030 -1731.073938 -1581.181490
22265    gdb_22266               CC(=NO)C1(C)CC1O       2.19010    1.355320    1.035220   2.0966   78.67 -0.2370 -0.0011  0.2359  1242.5163  0.167494 -440.234067 -440.223788 -440.222844 -440.269229  37.996 -1843.253094 -1854.577749 -1865.839653 -1708.813056
22266    gdb_22267               CC(=NO)C1(O)CC1O       2.21534    1.425350    1.017070   2.6514   72.38 -0.2290 -0.0064  0.2226  1195.9533  0.143827 -476.159105 -476.149318 -476.148374 -476.193813  36.642 -1659.880532 -1669.736188 -1679.812100 -1538.270543
22267    gdb_22268               CC1CC1(C)C(C)=NO       2.64770    1.073470    0.919490   0.4895   86.22 -0.2347  0.0161  0.2508  1400.3042  0.190918 -404.308093 -404.297297 -404.296353 -404.343959  39.622 -2026.038308 -2038.816274 -2051.264170 -1878.925098
22268    gdb_22269               CC1CC1(O)C(C)=NO       2.93630    1.037680    0.929740   0.7827   79.84 -0.2334  0.0080  0.2414  1357.4532  0.167369 -440.235828 -440.225404 -440.224460 -440.271322  38.311 -1844.358138 -1855.591804 -1866.853708 -1710.126432
22269    gdb_22270               CC1NC1(C)C(C)=NO       2.70299    1.078610    0.919740   1.0828   82.92 -0.2364  0.0045  0.2409  1378.6609  0.179527 -420.352534 -420.341842 -420.340898 -420.388324  38.847 -1905.321264 -1917.275311 -1929.130211 -1764.537738
22270    gdb_22271               CC1OC1(C)C(C)=NO       2.78037    1.053220    0.934970   1.3682   78.90 -0.2492  0.0060  0.2551  1364.0267  0.166298 -440.237414 -440.226619 -440.225675 -440.273775  38.332 -1845.353367 -1856.354227 -1867.616131 -1711.665712
22271    gdb_22272               CN1CC1(C)C(C)=NO       2.98061    1.011260    0.971980   1.2976   83.09 -0.2262  0.0146  0.2408  1360.3767  0.178738 -420.340336 -420.329514 -420.328569 -420.376919  38.837 -1897.666910 -1909.539380 -1921.393652 -1757.380998
22272    gdb_22273              CC(=NO)C1CC(=N)O1       3.62610    0.960770    0.852350   2.7561   74.14 -0.2605 -0.0084  0.2520  1357.7753  0.134146 -455.105472 -455.096274 -455.095330 -455.140846  32.861 -1614.297023 -1623.633729 -1633.116645 -1499.738352
22273    gdb_22274              CC(=O)C1CC(C1)=NO       4.64754    0.812370    0.747950   2.6679   77.60 -0.2438 -0.0189  0.2249  1512.1002  0.144716 -439.053970 -439.044412 -439.043468 -439.089600  34.119 -1730.583226 -1740.583209 -1750.659121 -1609.807824
22274    gdb_22275              CC(=NO)C1CC(=O)C1       3.84593    0.878280    0.778290   2.9458   76.39 -0.2398 -0.0178  0.2220  1448.1766  0.144415 -439.057500 -439.047931 -439.046987 -439.093246  34.290 -1732.798333 -1742.791413 -1752.867325 -1612.095721
22275    gdb_22276              CC(=NO)C1CC(=O)N1       3.72921    0.920260    0.818020   3.9374   72.91 -0.2478 -0.0035  0.2443  1387.5372  0.133929 -455.126411 -455.116975 -455.116031 -455.162001  33.490 -1627.436434 -1636.623793 -1646.106709 -1513.013305
22276    gdb_22277              CC(=NO)C1CC(=O)O1       3.63080    0.962090    0.854130   3.9644   68.94 -0.2666 -0.0135  0.2531  1332.0543  0.122181 -475.010427 -475.001451 -475.000506 -475.045315  31.832 -1566.926369 -1575.513829 -1584.403122 -1458.800293
22277    gdb_22278              CC(=O)N1CC(=NO)C1       4.71753    0.848490    0.732130   3.2350   75.38 -0.2434 -0.0133  0.2301  1485.1538  0.133652 -455.113518 -455.104028 -455.103084 -455.148854  33.086 -1619.345960 -1628.499434 -1637.982350 -1504.763444
22278    gdb_22279              NC(=O)C1CC(C1)=NO       4.86420    0.782890    0.774500   3.8223   74.17 -0.2410  0.0093  0.2502  1476.0037  0.134590 -455.125941 -455.116493 -455.115549 -455.161635  33.759 -1627.141505 -1636.321334 -1645.804250 -1512.783637
22279    gdb_22280              C1C(=NO)CN1C(=O)N       4.76801    0.868240    0.754180   3.1586   70.95 -0.2446 -0.0074  0.2372  1424.5793  0.123821 -471.176422 -471.167571 -471.166627 -471.210388  32.266 -1510.214615 -1518.879887 -1527.769807 -1401.149786
22280    gdb_22281               CC(C)C1CC(C1)=NO       4.07926    0.787940    0.685590   1.0692   87.35 -0.2392  0.0106  0.2498  1671.6705  0.191951 -404.308049 -404.297935 -404.296991 -404.343290  37.817 -2026.010698 -2039.216625 -2051.664521 -1878.505295
22281    gdb_22282               CC(C)N1CC(=NO)C1       4.26110    0.824330    0.713160   0.9181   84.87 -0.2195  0.0062  0.2258  1600.3687  0.180207 -420.341966 -420.332062 -420.331117 -420.376713  36.801 -1898.689749 -1911.138273 -1922.992545 -1757.251731
22282    gdb_22283               CC(O)C1CC(C1)=NO       4.17584    0.790380    0.691670   1.7114   80.10 -0.2410  0.0078  0.2488  1612.9043  0.168376 -440.233355 -440.223434 -440.222490 -440.268683  36.643 -1842.806308 -1854.355611 -1865.617515 -1708.470436
22283    gdb_22284               CC(=NO)C1CC(O)C1       2.56243    1.234400    0.978850   2.3204   78.25 -0.2407 -0.0007  0.2399  1269.2765  0.169334 -440.235534 -440.225906 -440.224961 -440.270872  35.719 -1844.173650 -1855.906813 -1867.168090 -1709.844053
22284    gdb_22285               CC1CC(C1)C(C)=NO       3.94289    0.835770    0.746820   0.5832   86.34 -0.2357  0.0188  0.2544  1591.8807  0.192196 -404.309309 -404.299035 -404.298091 -404.345264  37.572 -2026.801359 -2039.906885 -2052.354781 -1879.743998
22285    gdb_22286               CC1CC(O1)C(C)=NO       3.86016    0.898860    0.792610   1.1202   79.29 -0.2456  0.0096  0.2552  1490.1627  0.168428 -440.236614 -440.226621 -440.225677 -440.272492  35.898 -1844.851360 -1856.355482 -1867.617386 -1710.860618
22286    gdb_22287             CC1(C)C2CC(=NO)C12       3.72543    1.008110    0.982440   1.2639   84.75 -0.2268  0.0154  0.2422  1309.9189  0.169062 -403.085025 -403.075808 -403.074864 -403.118457  35.552 -1886.403751 -1898.395448 -1909.657352 -1751.134146
22287    gdb_22288               CC1(C)C2N1CC2=NO       3.91469    1.012670    0.989960   1.1214   81.47 -0.2259  0.0019  0.2278  1284.4980  0.157302 -419.122904 -419.113808 -419.112863 -419.156270  34.731 -1761.568993 -1772.747438 -1783.415719 -1632.635346
22288    gdb_22289             CC1(O)C2CC(=NO)C12       3.81177    1.009030    0.980970   0.8171   77.36 -0.2248  0.0125  0.2374  1259.2376  0.145283 -439.009220 -439.000303 -438.999358 -439.042370  34.438 -1702.502198 -1712.904415 -1722.979699 -1580.170573
22289    gdb_22290               C1C(=NO)C=CNC1=O       3.67603    1.136370    0.887490   2.8416   75.83 -0.2158 -0.0461  0.1697  1220.8824  0.113743 -453.958721 -453.950886 -453.949942 -453.991347  29.642 -1522.552070 -1530.966965 -1539.263889 -1419.639966
22290    gdb_22291               C1C=CC(=NO)CC1=O       3.24711    1.169860    0.909690   2.6475   77.86 -0.2305 -0.0443  0.1862  1230.3125  0.124140 -437.882028 -437.873980 -437.873036 -437.915005  30.365 -1623.030693 -1632.201110 -1641.091030 -1513.961471
22291    gdb_22292               C1C=CC(=O)CC1=NO       3.23849    1.174670    0.913440   3.4612   75.94 -0.2385 -0.0557  0.1828  1223.3680  0.124206 -437.882269 -437.874235 -437.873291 -437.915267  30.293 -1623.181923 -1632.361125 -1641.251045 -1514.125879
22292    gdb_22293                ON=C1CCOC(=N)C1       2.82446    1.263790    0.921500   2.9109   73.60 -0.2508 -0.0024  0.2485  1224.9515  0.136505 -455.123447 -455.115186 -455.114242 -455.156828  31.073 -1625.576497 -1635.501180 -1644.984096 -1509.767201
22293    gdb_22294              C1CC(=NO)CC(=O)C1       2.46357    1.337750    0.939560   2.6514   76.34 -0.2364 -0.0222  0.2142  1232.7389  0.147900 -439.085305 -439.076908 -439.075964 -439.118716  31.911 -1750.246220 -1760.974742 -1771.050654 -1628.078376
22294    gdb_22295                C1CNC(=O)CC1=NO       2.65087    1.285940    0.915190   3.4530   72.98 -0.2415  0.0003  0.2417  1229.6722  0.137214 -455.153273 -455.144910 -455.143965 -455.186934  31.244 -1644.292581 -1654.153257 -1663.635546 -1528.658987
22295    gdb_22296                C1COC(=O)CC1=NO       2.83380    1.260150    0.914210   3.9010   68.52 -0.2605 -0.0093  0.2512  1210.0281  0.124165 -475.025038 -475.016863 -475.015918 -475.058586  30.213 -1576.094903 -1585.184998 -1594.074290 -1467.127965
22296    gdb_22297                C1C(=NO)CNCC1=O       3.06323    1.171460    0.922020   2.0377   73.38 -0.2207 -0.0263  0.1945  1234.2094  0.136641 -455.118545 -455.110206 -455.109262 -455.151929  31.343 -1622.500448 -1632.376185 -1641.859101 -1506.693035
22297    gdb_22298                C1C(=NO)COCC1=O       3.03226    1.203370    0.942100   2.0889   68.48 -0.2403 -0.0315  0.2088  1201.1101  0.123350 -474.997152 -474.988964 -474.988020 -475.030365  30.560 -1558.596187 -1567.678124 -1576.568044 -1449.419033
22298    gdb_22299                CC1=CC(=NO)CCC1       2.46244    1.270550    0.871440   1.5602   89.72 -0.2149 -0.0228  0.1921  1344.9943  0.171477 -403.145390 -403.136525 -403.135581 -403.178764  34.104 -1924.283331 -1936.495912 -1947.757816 -1788.977331
22299    gdb_22300                CC1=CC(=NO)CCN1       2.62433    1.262860    0.881420   2.9687   87.18 -0.1853 -0.0063  0.1790  1310.9166  0.160322 -419.197249 -419.188397 -419.187453 -419.230525  33.871 -1808.221149 -1819.552707 -1830.221615 -1679.231027
22300    gdb_22301                CC1=CC(=NO)COC1       2.59333    1.278290    0.884800   1.8472   82.74 -0.2242 -0.0312  0.1931  1293.3296  0.147285 -439.057564 -439.048874 -439.047930 -439.090871  32.606 -1732.838493 -1743.383154 -1753.459066 -1610.605387
22301    gdb_22302              C1CC(=CC(=NO)C1)N       2.54005    1.272520    0.877030   3.1138   87.40 -0.1870 -0.0032  0.1838  1307.0555  0.160955 -419.200700 -419.192073 -419.191128 -419.233675  33.908 -1810.386683 -1821.859430 -1832.527710 -1681.207680
22302    gdb_22303              C1C(=CC(=NO)CO1)N       2.67582    1.281610    0.890450   3.1194   80.34 -0.1965 -0.0114  0.1852  1255.4824  0.136821 -455.111818 -455.103402 -455.102458 -455.144652  32.391 -1618.279195 -1628.106613 -1637.589530 -1502.126652
22303    gdb_22304                CC1=CCCC(=NO)C1       2.44100    1.276590    0.888040   0.6981   85.36 -0.2345  0.0158  0.2502  1330.8693  0.170967 -403.138825 -403.129867 -403.128923 -403.172470  34.283 -1920.163735 -1932.317957 -1943.579861 -1785.027789
22304    gdb_22305                CC1CC(CC=C1)=NO       3.20646    1.096380    0.863780   0.5998   84.92 -0.2392  0.0140  0.2533  1360.2656  0.171074 -403.133853 -403.124996 -403.124052 -403.167391  34.119 -1917.043760 -1929.261360 -1940.523264 -1781.840671
22305    gdb_22306                ON=C1CC=CC(O)C1       3.26615    1.101830    0.866170   1.6416   77.27 -0.2437  0.0072  0.2510  1302.8992  0.147459 -439.056223 -439.047577 -439.046633 -439.089597  32.978 -1731.997004 -1742.569275 -1752.645187 -1609.805941
22306    gdb_22307                CC1CC(C=CN1)=NO       2.96347    1.216340    1.018110   2.8160   84.51 -0.1867 -0.0075  0.1793  1219.0691  0.160554 -419.191540 -419.182870 -419.181926 -419.224532  33.670 -1804.638700 -1816.084465 -1826.753373 -1675.470365
22307    gdb_22308                CC1CC=CC(C1)=NO       3.24084    1.084230    0.844810   1.2014   87.76 -0.2215 -0.0270  0.1945  1377.5008  0.171543 -403.139917 -403.131171 -403.130227 -403.173071  33.965 -1920.848975 -1933.136228 -1944.398132 -1785.404922
22308    gdb_22309                CN1CC=CC(=NO)C1       3.37102    1.122630    0.872850   1.2985   85.26 -0.2168 -0.0295  0.1874  1325.0161  0.159688 -419.168755 -419.160166 -419.159222 -419.201737  32.931 -1790.340908 -1801.837500 -1812.506408 -1661.166298
22309    gdb_22310                ON=C1CC(O)CC=C1       3.30694    1.090280    0.848410   2.0024   80.54 -0.2254 -0.0318  0.1936  1318.5430  0.148036 -439.063776 -439.055281 -439.054336 -439.096726  32.765 -1736.736579 -1747.403605 -1757.478889 -1614.279453
22310    gdb_22311                 CC1CC(CCO1)=NO       3.23094    1.085390    0.867080   0.3700   79.74 -0.2363  0.0099  0.2462  1350.4379  0.171073 -440.263135 -440.254265 -440.253321 -440.296547  34.077 -1861.493526 -1873.702341 -1884.964245 -1725.955347
22311    gdb_22312                 CC1CCCC(C1)=NO       2.93807    1.081170    0.848930   0.8996   86.36 -0.2364  0.0165  0.2529  1411.2907  0.195219 -404.342344 -404.333253 -404.332308 -404.375889  35.535 -2047.531119 -2061.378988 -2073.826256 -1898.961461
22312    gdb_22313                 CC1COCC(C1)=NO       3.14670    1.091310    0.857290   1.2786   79.53 -0.2453  0.0059  0.2512  1362.3970  0.171083 -440.255403 -440.246485 -440.245541 -440.288873  34.062 -1856.641626 -1868.820321 -1880.082225 -1721.139843
22313    gdb_22314                 ON=C1CCCC(O)C1       3.01182    1.081730    0.851550   0.6096   79.01 -0.2401  0.0106  0.2507  1352.5619  0.171713 -440.266971 -440.258139 -440.257195 -440.300322  34.325 -1863.900650 -1876.133311 -1887.395215 -1728.324193
22314    gdb_22315                 ON=C1COCC(O)C1       3.20378    1.097310    0.860660   0.7189   72.19 -0.2465  0.0017  0.2482  1303.7795  0.147608 -476.178478 -476.169832 -476.168888 -476.211712  32.839 -1672.037264 -1682.608908 -1692.684820 -1549.502326
22315    gdb_22316                 CC(CC1CC1O)=NO       4.04587    0.746580    0.697110   2.0024   79.50 -0.2363  0.0190  0.2553  1636.2947  0.168186 -440.227323 -440.217047 -440.216103 -440.263567  37.158 -1839.021174 -1850.347711 -1861.609615 -1705.260100
22316    gdb_22317                 CC1CC1CC(C)=NO       3.43018    0.772490    0.735030   0.7361   86.25 -0.2377  0.0190  0.2567  1661.2248  0.191673 -404.304859 -404.294195 -404.293251 -404.341805  38.463 -2024.008944 -2036.869741 -2049.317637 -1877.573444
22317    gdb_22318                 CC1CN1CC(C)=NO       3.70219    0.781070    0.748770   1.1261   83.75 -0.2282  0.0156  0.2439  1617.9985  0.179790 -420.339951 -420.329467 -420.328523 -420.376598  37.532 -1897.425319 -1909.509887 -1921.364787 -1757.179567
22318    gdb_22319                 CC1OC1CC(C)=NO       3.62601    0.816180    0.717670   1.9464   79.17 -0.2459  0.0071  0.2530  1583.1579  0.167460 -440.231931 -440.221481 -440.220537 -440.268965  36.895 -1841.912735 -1853.130086 -1864.391990 -1708.647394
22319    gdb_22320                 CN1CC1CC(C)=NO       3.70713    0.827650    0.729060   1.0158   83.59 -0.2267  0.0130  0.2397  1580.4130  0.180026 -420.335222 -420.324869 -420.323925 -420.371312  37.461 -1894.457829 -1906.624601 -1918.479501 -1753.862555
22320    gdb_22321              CC1=C(CC(=NO)C1)C       3.10061    1.063700    0.807690   1.0709   86.50 -0.2237  0.0149  0.2386  1427.4140  0.168923 -403.141903 -403.132225 -403.131281 -403.176361  35.915 -1922.095208 -1933.797623 -1945.059527 -1787.469427
22321    gdb_22322             CC1=CC(=NO)C(=N)N1       3.55627    1.197010    0.900800   3.6273   82.70 -0.1942 -0.0482  0.1461  1244.8859  0.123886 -434.050080 -434.041326 -434.040382 -434.083437  32.356 -1567.609726 -1576.336493 -1585.226413 -1458.418767
22322    gdb_22323             CC1=CC(=O)C(=NO)C1       3.48585    1.163200    0.881630   3.9552   79.54 -0.2282 -0.0652  0.1630  1268.5120  0.123147 -437.882304 -437.873788 -437.872844 -437.915584  31.391 -1623.203886 -1632.080628 -1640.970548 -1514.324799
22323    gdb_22324             CC1=CC(=NO)C(=O)C1       3.44171    1.166120    0.880440   2.9199   81.62 -0.2285 -0.0655  0.1630  1271.5680  0.122918 -437.881379 -437.872860 -437.871916 -437.914595  31.531 -1622.623440 -1631.498300 -1640.388220 -1513.704193
22324    gdb_22325             CC1=CC(=NO)C(=O)N1       3.58922    1.204400    0.906880   3.4840   77.39 -0.2091 -0.0626  0.1466  1222.5038  0.112002 -453.952989 -453.944532 -453.943588 -453.985987  31.224 -1518.955188 -1526.979773 -1535.276697 -1416.276518
22325    gdb_22326             C1C(=CC(=O)C1=NO)N       3.49527    1.186730    0.891010   6.0301   77.95 -0.2147 -0.0422  0.1725  1221.3988  0.112569 -453.941452 -453.933063 -453.932119 -453.974401  31.481 -1511.715617 -1519.782872 -1528.079796 -1409.006199
22326    gdb_22327             C1C(=CC(=NO)C1=O)N       2.41682    1.386970    0.886430   5.3706   79.48 -0.2030 -0.0480  0.1550  1226.0736  0.112461 -453.941524 -453.933190 -453.932245 -453.974420  31.488 -1511.760797 -1519.862566 -1528.158863 -1409.018121
22327    gdb_22328               CC1=CC(=O)CC1=NO       2.36823    1.401140    0.889930   3.5263   80.41 -0.2422 -0.0673  0.1748  1238.4256  0.123174 -437.896433 -437.887882 -437.886938 -437.929808  31.490 -1632.069960 -1640.924740 -1649.814660 -1523.250487
22328    gdb_22329               CC1=CC(=NO)CC1=O       3.36374    1.114290    0.845720   2.4877   81.55 -0.2404 -0.0708  0.1696  1298.1742  0.122980 -437.894061 -437.885353 -437.884409 -437.927816  31.670 -1630.581509 -1639.337770 -1648.227690 -1522.000489
22329    gdb_22330             C1C(=O)C=C(C1=NO)N       3.50466    1.206240    0.902390   5.5614   77.99 -0.2230 -0.0541  0.1688  1197.1426  0.112371 -453.952518 -453.943997 -453.943052 -453.985843  31.651 -1518.659631 -1526.644056 -1534.940352 -1416.186157
22330    gdb_22331             C1C(=NO)C=C(C1=O)N       3.57926    1.114510    0.854690   2.4773   80.21 -0.2090 -0.0590  0.1501  1258.0923  0.112533 -453.952014 -453.943663 -453.942718 -453.984851  31.539 -1518.343367 -1526.434468 -1534.730764 -1415.563668
22331    gdb_22332              CC1=CC(O)C(C1)=NO       3.15804    1.146140    0.897530   2.2703   78.65 -0.2418 -0.0040  0.2378  1297.7382  0.146110 -439.056048 -439.046856 -439.045912 -439.089922  34.274 -1731.887189 -1742.116841 -1752.192753 -1610.009881
22332    gdb_22333                CC1C=C(C)CC1=NO       2.25106    1.319960    0.879830   0.8335   85.44 -0.2304  0.0131  0.2435  1350.2868  0.169440 -403.137301 -403.127813 -403.126869 -403.171500  35.566 -1919.207411 -1931.029053 -1942.290957 -1784.419105
22333    gdb_22334              CC1CC(=NO)C(=N)O1       2.83658    1.311130    1.025350   2.9564   75.02 -0.2498 -0.0422  0.2076  1178.4835  0.135754 -455.122622 -455.114119 -455.113175 -455.156086  31.811 -1625.058802 -1634.831627 -1644.314543 -1509.301590
22334    gdb_22335              CC1CC(=O)C(C1)=NO       3.28586    1.133360    0.869910   2.7298   78.03 -0.2310 -0.0647  0.1663  1314.4605  0.146764 -439.076430 -439.067692 -439.066748 -439.109906  32.884 -1744.677078 -1755.191619 -1765.267531 -1622.550021
22335    gdb_22336              CC1CC(=NO)C(=O)N1       2.88022    1.274220    0.994510   3.8378   74.49 -0.2338 -0.0385  0.1953  1200.3935  0.136158 -455.146791 -455.138162 -455.137218 -455.180447  32.186 -1640.225067 -1649.918826 -1659.401742 -1524.588336
22336    gdb_22337              CC1CC(=NO)C(=O)O1       2.91950    1.303870    1.021280   4.1377   70.03 -0.2552 -0.0572  0.1981  1164.1443  0.123634 -475.023737 -475.015355 -475.014411 -475.057234  30.868 -1575.278513 -1584.238714 -1593.128634 -1466.279573
22337    gdb_22338              CN1CC(=NO)C(=O)C1       2.78712    1.324410    1.043760   2.0956   73.71 -0.2125 -0.0710  0.1415  1162.5866  0.135181 -455.100973 -455.092369 -455.091424 -455.134451  31.888 -1611.473860 -1621.183307 -1630.665595 -1495.725432
22338    gdb_22339                ON=C1CC(O)CC1=O       3.33473    1.139220    0.872480   1.9791   70.72 -0.2354 -0.0692  0.1662  1254.6747  0.123157 -474.999376 -474.990892 -474.989948 -475.032664  31.695 -1559.991767 -1568.887962 -1577.777882 -1450.861676
22339    gdb_22340                CC1=CC(O)CC1=NO       3.11568    1.150950    0.878510   1.4214   80.53 -0.2251 -0.0310  0.1941  1294.9086  0.146588 -439.062315 -439.053185 -439.052241 -439.096748  34.103 -1735.819788 -1746.088346 -1756.164258 -1614.293258
22340    gdb_22341              CC1CC(=NO)C(C)=C1       3.06914    1.150210    0.876540   0.9649   88.12 -0.2140 -0.0196  0.1944  1352.7303  0.170044 -403.138585 -403.129171 -403.128227 -403.172904  35.390 -1920.013133 -1931.881210 -1943.143114 -1785.300128
22341    gdb_22342              CC1CC(=NO)C(N)=N1       3.28959    1.188860    0.910050   1.7647   80.11 -0.2206 -0.0319  0.1887  1273.0530  0.147866 -435.255441 -435.246456 -435.245511 -435.289053  34.215 -1696.132982 -1706.491900 -1716.567185 -1573.731076
22342    gdb_22343                CC1=CN(CC1=NO)C       3.20887    1.166070    0.874950   2.1578   87.46 -0.1762 -0.0091  0.1672  1327.3603  0.158483 -419.179611 -419.170165 -419.169221 -419.213536  34.722 -1797.153146 -1808.111963 -1818.780871 -1668.570276
22343    gdb_22344                CC1=CC(CC1O)=NO       3.03242    1.096270    0.855610   1.0005   82.21 -0.2220 -0.0302  0.1918  1337.2714  0.146437 -439.066551 -439.057302 -439.056358 -439.101318  34.164 -1738.477916 -1748.671800 -1758.747712 -1617.160974
22344    gdb_22345                CC1CC(C=C1C)=NO       3.01123    1.084880    0.836110   1.8610   89.57 -0.2109 -0.0196  0.1913  1401.2369  0.169898 -403.141967 -403.132458 -403.131513 -403.176554  35.449 -1922.135368 -1933.943832 -1945.205109 -1787.590536
22345    gdb_22346                CC1CC(C=C1N)=NO       3.11146    1.090020    0.844950   3.6331   86.67 -0.1847  0.0044  0.1892  1362.6070  0.159400 -419.197478 -419.188179 -419.187235 -419.231828  35.349 -1808.364849 -1819.415910 -1830.084818 -1680.048671
22346    gdb_22347                CC1=CC(=NO)CN1C       3.37118    1.081550    0.835460   2.9857   88.26 -0.1768 -0.0074  0.1694  1373.2763  0.158234 -419.184758 -419.175279 -419.174335 -419.218781  34.854 -1800.382934 -1811.321044 -1821.989952 -1671.861561
22347    gdb_22348                NC1=CC(CC1O)=NO       3.32647    1.077790    0.840960   2.6940   79.58 -0.1929 -0.0049  0.1880  1314.2368  0.136265 -455.123896 -455.115081 -455.114137 -455.157435  33.725 -1625.858249 -1635.435291 -1644.918207 -1510.148099
22348    gdb_22349                CC1CC(=O)CC1=NO       2.36468    1.315310    0.946610   2.2933   75.43 -0.2449 -0.0270  0.2179  1243.7681  0.145987 -439.083596 -439.074653 -439.073709 -439.117668  33.343 -1749.173807 -1759.559709 -1769.635621 -1627.420746
22349    gdb_22350                CC1CC(CC1=O)=NO       3.34334    1.069350    0.837030   2.0229   75.99 -0.2450 -0.0267  0.2184  1343.2761  0.145984 -439.085359 -439.076377 -439.075433 -439.119385  33.357 -1750.280106 -1760.641534 -1770.717446 -1628.498179
22350    gdb_22351                CC1NC(=O)CC1=NO       2.38121    1.360200    0.910570   3.4263   72.72 -0.2460 -0.0092  0.2368  1239.5063  0.135468 -455.156701 -455.147869 -455.146924 -455.190796  32.615 -1646.443681 -1656.010056 -1665.492345 -1531.082427
22351    gdb_22352                CC1OC(=N)CC1=NO       2.44062    1.369790    0.921360   2.7203   73.85 -0.2588 -0.0139  0.2450  1233.8130  0.135008 -455.130912 -455.122113 -455.121169 -455.165197  32.295 -1630.260852 -1639.847934 -1649.330850 -1515.018824
22352    gdb_22353                CC1OC(=O)CC1=NO       2.45709    1.363740    0.922560   3.8725   68.66 -0.2659 -0.0213  0.2446  1212.4955  0.122872 -475.033115 -475.024500 -475.023555 -475.067204  31.327 -1581.163293 -1589.977284 -1598.866577 -1472.535837
22353    gdb_22354                CN1CC(=NO)CC1=O       3.55481    1.085780    0.844860   3.0555   73.81 -0.2437 -0.0082  0.2355  1311.0465  0.135446 -455.151627 -455.142711 -455.141767 -455.185750  32.082 -1643.259701 -1652.773365 -1662.256281 -1527.916017
22354    gdb_22355                ON=C1CC(=O)CC1O       2.48868    1.310250    0.963280   3.3173   68.81 -0.2468 -0.0291  0.2177  1191.1896  0.122696 -475.007898 -474.999334 -474.998390 -475.041583  31.869 -1565.339398 -1574.185393 -1583.075313 -1456.458429
22355    gdb_22356              ON=C1CC(O)C(=O)C1       3.54895    1.072570    0.849670   2.1018   68.70 -0.2594 -0.0405  0.2189  1278.0369  0.122727 -475.009072 -475.000608 -474.999664 -475.042414  31.711 -1566.076094 -1574.984839 -1583.874759 -1456.979889
22356    gdb_22357                 CC1CC(CC1C)=NO       3.09661    1.047990    0.876660   1.0093   85.47 -0.2360  0.0146  0.2505  1397.5279  0.193520 -404.336631 -404.327022 -404.326078 -404.370939  36.841 -2043.946160 -2057.468979 -2069.916875 -1895.855291
22357    gdb_22358                 CC1CC(CC1O)=NO       2.74798    1.123520    0.935300   0.9801   77.75 -0.2424  0.0073  0.2497  1304.1369  0.170092 -440.261535 -440.252199 -440.251255 -440.295517  35.610 -1860.489511 -1872.405907 -1883.667811 -1725.309013
22358    gdb_22359               ON=C1CC(O)C(O)C1       2.88774    1.139560    0.961440   1.8003   70.89 -0.2501 -0.0044  0.2458  1239.9093  0.147032 -476.189667 -476.180856 -476.179912 -476.223318  33.756 -1679.058462 -1689.526567 -1699.602479 -1556.785196
22359    gdb_22360              CC1=CC(=NO)C(O)C1       2.30561    1.327830    0.887780   1.4391   82.31 -0.2210 -0.0288  0.1922  1301.7406  0.146506 -439.067220 -439.057998 -439.057053 -439.101759  33.989 -1738.897720 -1749.108546 -1759.183831 -1617.437705
22360    gdb_22361                CC1CC(C)=CC1=NO       2.21249    1.332010    0.878990   1.6810   89.15 -0.2113 -0.0194  0.1919  1353.3890  0.169897 -403.143308 -403.133773 -403.132829 -403.178000  35.405 -1922.976858 -1934.769007 -1946.030911 -1788.497914
22361    gdb_22362                CC1CC(N)=CC1=NO       2.25856    1.343830    0.886810   3.4839   86.39 -0.1854  0.0045  0.1898  1310.3696  0.159419 -419.198680 -419.189381 -419.188437 -419.232917  35.297 -1809.119115 -1820.170176 -1830.839084 -1680.732028
22362    gdb_22363                CC1NC(C)=CC1=NO       2.38774    1.318180    0.908680   2.6669   86.08 -0.1828 -0.0075  0.1753  1305.3081  0.158518 -419.194734 -419.185310 -419.184366 -419.228717  35.186 -1806.642964 -1817.615587 -1828.284495 -1678.096490
22363    gdb_22364              NC1=CC(=NO)C(O)C1       2.35829    1.341460    0.893480   3.1421   79.65 -0.1930 -0.0042  0.1888  1259.3670  0.136002 -455.123879 -455.114869 -455.113925 -455.158092  33.921 -1625.847581 -1635.302259 -1644.785175 -1510.560373
22364    gdb_22365               CC1CC(=NO)C(C)O1       2.26189    1.366610    1.022310   1.0610   78.35 -0.2422  0.0024  0.2446  1240.6828  0.169338 -440.261231 -440.251712 -440.250768 -440.295899  35.389 -1860.298749 -1872.100310 -1883.362214 -1725.548721
22365    gdb_22366               CC1CC(C)C(C1)=NO       2.12915    1.302270    0.855700   0.8256   85.93 -0.2370  0.0145  0.2515  1403.4250  0.193498 -404.340305 -404.330616 -404.329672 -404.374656  36.878 -2046.251628 -2059.724246 -2072.172142 -1898.187742
22366    gdb_22367               CC1CC(O)C(C1)=NO       3.16009    1.115940    0.876480   1.2089   78.38 -0.2496 -0.0016  0.2480  1341.9085  0.170391 -440.263978 -440.254810 -440.253866 -440.297621  35.270 -1862.022516 -1874.044333 -1885.306237 -1726.629292
22367    gdb_22368                 CC1CC(O)CC1=NO       2.16451    1.303010    0.858320   1.1638   78.57 -0.2409  0.0097  0.2506  1346.6724  0.169942 -440.263275 -440.253832 -440.252888 -440.297490  35.686 -1861.581377 -1873.430630 -1884.692534 -1726.547088
22368    gdb_22369               CN1CC(O)C(C1)=NO       2.50860    1.315590    1.049500   1.1486   74.96 -0.2088 -0.0054  0.2034  1198.2266  0.158668 -456.290110 -456.280900 -456.279956 -456.324243  34.418 -1729.816410 -1740.922692 -1751.591600 -1601.108039
22369    gdb_22370                 ON=C1CC(O)CC1O       2.25172    1.301080    0.869670   2.6443   71.34 -0.2511 -0.0020  0.2491  1291.0302  0.146344 -476.186480 -476.177263 -476.176319 -476.220629  34.429 -1677.058591 -1687.271927 -1697.347839 -1555.097824
22370    gdb_22371               CC12CC(=NO)C1CO2       3.31001    1.169460    1.010040   1.2206   76.43 -0.2433 -0.0009  0.2424  1210.9407  0.145890 -439.014016 -439.005427 -439.004482 -439.047250  32.590 -1705.511731 -1716.119771 -1726.195055 -1583.232817
22371    gdb_22372               CC12CCC1C(C2)=NO       3.04253    1.178730    1.002770   1.0581   83.53 -0.2372  0.0080  0.2452  1255.6648  0.169909 -403.089061 -403.080202 -403.079258 -403.122677  34.137 -1888.936377 -1901.152722 -1912.414626 -1753.782233
22372    gdb_22373               CC12COC1C(C2)=NO       3.14458    1.193970    1.009720   2.2420   76.73 -0.2452 -0.0087  0.2365  1212.5949  0.146203 -439.006870 -438.998319 -438.997375 -439.040132  32.319 -1701.027552 -1711.659437 -1721.735349 -1578.766208
22373    gdb_22374               ON=C1CC2(O)CCC12       3.13400    1.184190    1.010560   1.6848   76.18 -0.2401  0.0049  0.2450  1204.2450  0.145990 -439.014199 -439.005486 -439.004542 -439.047816  33.171 -1705.626565 -1716.156794 -1726.232706 -1583.587987
22374    gdb_22375               ON=C1CC2(O)CNC12       3.21986    1.186080    1.003240   1.1750   72.98 -0.2244 -0.0007  0.2237  1187.2066  0.134840 -455.049733 -455.041276 -455.040332 -455.082845  32.398 -1579.320299 -1589.121989 -1598.604905 -1463.342203
22375    gdb_22376               ON=C1CC2(O)COC12       3.22798    1.202100    1.017860   2.7315   69.48 -0.2482 -0.0131  0.2351  1161.1600  0.122226 -474.929826 -474.921394 -474.920450 -474.963103  31.370 -1516.348516 -1525.277341 -1534.167261 -1407.211523
22376    gdb_22377               CC12CC(=NO)C1C2O       2.76593    1.202390    1.014030   1.3920   77.57 -0.2255  0.0171  0.2425  1227.0279  0.145519 -439.013050 -439.003947 -439.003003 -439.046554  34.429 -1704.905557 -1715.191057 -1725.266970 -1582.796071
22377    gdb_22378               CC1C2C(CC12C)=NO       2.64446    1.199000    0.996170   1.4407   84.88 -0.2249  0.0179  0.2428  1281.1379  0.169053 -403.088301 -403.078911 -403.077967 -403.122069  35.691 -1888.459470 -1900.342608 -1911.604512 -1753.400708
22378    gdb_22379               CC1C2C(CC12O)=NO       2.70559    1.201970    0.999850   2.1389   77.58 -0.2205  0.0153  0.2357  1230.3512  0.145063 -439.009602 -439.000302 -438.999358 -439.043455  34.767 -1702.741906 -1712.903787 -1722.979699 -1580.851421
22379    gdb_22380               CN1C2C(CC12C)=NO       2.86017    1.194920    1.015270   0.9507   81.56 -0.2318  0.0077  0.2395  1243.5878  0.157076 -419.121272 -419.112007 -419.111063 -419.154983  34.842 -1760.544898 -1771.617294 -1782.286202 -1631.827742
22380    gdb_22381             ON=C1CC2(O)C(O)C12       2.84000    1.206510    1.018970   1.3743   69.91 -0.2303  0.0128  0.2431  1175.1911  0.121594 -474.934179 -474.925238 -474.924294 -474.967627  33.410 -1519.080062 -1527.689486 -1536.579406 -1410.050374
22381    gdb_22382               CC12CC(CC1N2)=NO       4.03157    1.074020    0.954540   1.1071   78.86 -0.2427  0.0027  0.2454  1263.8108  0.159501 -419.165418 -419.156922 -419.155978 -419.198324  33.031 -1788.246910 -1799.801861 -1810.470769 -1659.024609
22382    gdb_22383               CC12CC(CC1O2)=NO       4.15943    1.075290    0.949330   1.8518   75.10 -0.2444  0.0086  0.2530  1251.7418  0.146441 -439.050402 -439.041930 -439.040986 -439.083384  32.519 -1728.344274 -1739.025732 -1749.101644 -1605.907228
22383    gdb_22384               CC12CC1CC(C2)=NO       3.90863    1.067820    0.953550   0.8776   82.48 -0.2394  0.0115  0.2509  1287.1661  0.170872 -403.120489 -403.111877 -403.110933 -403.153418  33.879 -1908.657730 -1921.029070 -1932.290974 -1773.072488
22384    gdb_22385               ON=C1CC2CC2(O)C1       3.99773    1.069940    0.953300   1.2196   74.91 -0.2427  0.0062  0.2488  1234.2757  0.147158 -439.042632 -439.034332 -439.033388 -439.075285  32.719 -1723.468529 -1734.257918 -1744.333830 -1600.825032
22385    gdb_22386               CC12CC(C1)CC2=NO       2.61673    1.508930    1.135260   0.9797   82.71 -0.2347  0.0243  0.2590  1133.0664  0.171515 -403.109305 -403.101041 -403.100097 -403.141689  33.068 -1901.639669 -1914.229382 -1925.491286 -1765.712435
22386    gdb_22387               CC12CC(CC1=NO)O2       2.75050    1.501850    1.146010   1.5043   75.31 -0.2441  0.0118  0.2559  1094.1134  0.147045 -439.029429 -439.021287 -439.020343 -439.061832  31.888 -1715.183527 -1726.072064 -1736.147976 -1592.383154
22387    gdb_22388               CC12CN(C1)CC2=NO       2.64846    1.529940    1.140790   1.1395   78.87 -0.2272  0.0167  0.2439  1108.9836  0.160026 -419.134227 -419.126081 -419.125137 -419.166576  32.166 -1768.674277 -1780.448856 -1791.117764 -1639.102454
22388    gdb_22389               ON=C1CC2CC1(O)C2       2.71354    1.518040    1.151970   1.2738   75.52 -0.2411  0.0133  0.2544  1082.4790  0.148248 -439.037270 -439.029390 -439.028446 -439.069297  31.650 -1720.103825 -1731.156769 -1741.232681 -1597.067508
22389    gdb_22390               ON=C1CN2CC1(O)C2       2.75184    1.535090    1.156890   1.3568   71.91 -0.2371  0.0055  0.2426  1059.1525  0.136691 -455.061988 -455.054242 -455.053298 -455.093953  30.735 -1587.010422 -1597.258271 -1606.741187 -1470.312573
22390    gdb_22391                 CC(=NO)CC1CCC1       4.07696    0.764290    0.696530   0.6786   86.56 -0.2375  0.0162  0.2537  1670.2539  0.192694 -404.305905 -404.295722 -404.294778 -404.342960  36.785 -2024.665319 -2037.827947 -2050.275843 -1878.298217
22391    gdb_22392                 CC(CC1CCO1)=NO       3.69834    0.824790    0.780830   1.9730   79.29 -0.2348  0.0168  0.2516  1537.1834  0.168770 -440.228652 -440.218649 -440.217704 -440.265513  35.084 -1839.855133 -1851.352980 -1862.614257 -1706.481233
22392    gdb_22393                 CC(=NO)CC1COC1       4.35677    0.757550    0.686650   1.3574   78.77 -0.2452  0.0084  0.2536  1623.6096  0.169135 -440.223120 -440.213218 -440.212274 -440.259374  34.922 -1836.383753 -1847.944979 -1859.206883 -1702.628955
22393    gdb_22394                ON=C1CC(CC#C)C1       6.15919    0.704680    0.652860   0.6576   82.62 -0.2436  0.0042  0.2478  1652.6977  0.144974 -401.863209 -401.853803 -401.852859 -401.898428  34.585 -1747.554834 -1757.650826 -1767.726738 -1626.777549
22394    gdb_22395                ON=C1CC(CC#N)C1       6.25270    0.701050    0.651130   3.5388   77.46 -0.2539 -0.0076  0.2463  1624.3081  0.134784 -417.971146 -417.962119 -417.961175 -418.006213  32.450 -1666.682102 -1676.126740 -1685.609656 -1552.186810
22395    gdb_22396                C#CCN1CC(=NO)C1       6.60071    0.728990    0.672310   0.8668   79.94 -0.2283  0.0002  0.2285  1594.4179  0.133239 -417.891418 -417.882228 -417.881284 -417.925867  33.507 -1616.652064 -1625.994418 -1635.477334 -1501.768972
22396    gdb_22397                C1C(=NO)CN1CC#N       6.78146    0.722110    0.668620   3.9573   74.81 -0.2463 -0.0124  0.2339  1570.9089  0.122965 -433.998016 -433.989182 -433.988238 -434.032362  31.439 -1534.939097 -1543.615664 -1552.505584 -1426.368745
22397    gdb_22398                ON=C1CC(C1)OC=N       7.46458    0.656770    0.624350   2.9608   76.98 -0.2515 -0.0045  0.2471  1710.6538  0.133935 -455.083133 -455.073969 -455.073025 -455.118568  32.544 -1600.279099 -1609.637141 -1619.120057 -1485.758707
22398    gdb_22399                ON=C1CC(CC=O)C1       6.88542    0.636570    0.600530   1.9554   77.90 -0.2499 -0.0272  0.2228  1757.2969  0.144887 -439.039449 -439.030021 -439.029077 -439.075263  33.397 -1721.471168 -1731.552727 -1741.628639 -1600.811227
22399    gdb_22400                C1C(=NO)CN1CC=O       7.04959    0.660730    0.623710   2.3529   74.86 -0.2369 -0.0312  0.2058  1691.7453  0.133035 -455.070860 -455.061630 -455.060686 -455.106040  32.444 -1592.577681 -1601.894308 -1611.377224 -1477.897274
22400    gdb_22401                ON=C1CC(C1)NC=O       5.77408    0.688210    0.665390   3.1805   75.89 -0.2507 -0.0030  0.2478  1635.0111  0.134797 -455.114203 -455.105126 -455.104182 -455.149341  32.579 -1619.775804 -1629.188439 -1638.671355 -1505.069041
22401    gdb_22402                ON=C1CC(C1)OC=O       7.24420    0.651100    0.617120   3.3075   72.21 -0.2567 -0.0098  0.2469  1692.7972  0.121773 -474.986398 -474.977463 -474.976518 -475.021469  31.511 -1551.847955 -1560.461143 -1569.350436 -1443.836713
22402    gdb_22403                CC#CC1CC(C1)=NO       5.79220    0.628010    0.602190   1.0243   87.18 -0.2430  0.0063  0.2493  1849.4330  0.145019 -401.874562 -401.864620 -401.863676 -401.912046  34.766 -1754.678944 -1764.438591 -1774.514503 -1635.322967
22403    gdb_22404                 CCCC1CC(C1)=NO       6.09980    0.603910    0.575870   1.0973   87.84 -0.2391  0.0104  0.2495  1967.0884  0.192307 -404.306912 -404.296735 -404.295791 -404.343000  37.193 -2025.297220 -2038.463614 -2050.911510 -1878.323317
22404    gdb_22405                 CCCN1CC(=NO)C1       6.76280    0.623770    0.591930   0.8941   85.21 -0.2192  0.0059  0.2251  1899.6229  0.180608 -420.338950 -420.328950 -420.328006 -420.374492  36.155 -1896.797182 -1909.185465 -1921.040365 -1755.858033
22405    gdb_22406                 CCOC1CC(C1)=NO       6.50421    0.643580    0.611110   1.3829   81.58 -0.2415  0.0071  0.2486  1832.4955  0.168203 -440.227620 -440.217723 -440.216779 -440.263339  35.669 -1839.207544 -1850.771907 -1862.033811 -1705.117028
22406    gdb_22407                 COCC1CC(C1)=NO       5.96469    0.641610    0.613250   1.4783   81.16 -0.2409  0.0079  0.2488  1823.0161  0.168503 -440.220083 -440.210117 -440.209172 -440.256560  35.383 -1834.478008 -1845.999074 -1857.260350 -1700.863145
22407    gdb_22408                 OCCC1CC(C1)=NO       6.36305    0.598770    0.570600   1.6383   80.47 -0.2407  0.0088  0.2495  1897.0764  0.168879 -440.226639 -440.216676 -440.215732 -440.262543  35.922 -1838.591957 -1850.114905 -1861.376809 -1704.617531
22408    gdb_22409                 C1C(=NO)CN1CCO       5.19005    0.743160    0.669400   1.8261   77.84 -0.2165  0.0106  0.2271  1635.5189  0.157342 -456.259867 -456.250201 -456.249257 -456.294906  34.821 -1710.838655 -1721.658793 -1732.327701 -1582.698807
22409    gdb_22410             C1CC2(C1)CC(=NO)C2       4.56182    0.879100    0.843030   1.0276   83.69 -0.2397  0.0076  0.2474  1426.6293  0.169980 -403.086821 -403.078013 -403.077069 -403.122218  33.556 -1887.530757 -1899.779105 -1911.041009 -1753.494207
22410    gdb_22411               ON=C1CC2(CCO2)C1       4.95730    0.885260    0.861480   1.7283   76.57 -0.2436  0.0028  0.2464  1369.0390  0.146213 -439.013327 -439.004793 -439.003849 -439.047202  31.941 -1705.079377 -1715.721930 -1725.797842 -1583.202697
22411    gdb_22412               C1C(=NO)CC12COC2       5.11995    0.845520    0.819940   1.0281   76.10 -0.2484 -0.0020  0.2464  1404.8867  0.146142 -439.004534 -438.995875 -438.994931 -439.039520  31.747 -1699.561691 -1710.125805 -1720.201717 -1578.382173
22412    gdb_22413               CC1CC11CC(C1)=NO       4.36178    0.845880    0.799790   0.9826   84.63 -0.2398  0.0071  0.2469  1492.1970  0.168902 -403.086187 -403.076885 -403.075941 -403.120577  35.188 -1887.132916 -1899.071275 -1910.333179 -1752.464465
22413    gdb_22414               CC1NC11CC(C1)=NO       4.45248    0.847430    0.804290   1.4546   81.08 -0.2415  0.0025  0.2440  1467.6344  0.157556 -419.130868 -419.121728 -419.120784 -419.165035  34.392 -1766.566474 -1777.717309 -1788.386217 -1638.135462
22414    gdb_22415               CC1OC11CC(C1)=NO       4.63116    0.846480    0.802300   1.5424   77.28 -0.2476 -0.0017  0.2459  1450.9742  0.144698 -439.016143 -439.007094 -439.006149 -439.050213  33.733 -1706.846443 -1717.165828 -1727.241113 -1585.092127
22415    gdb_22416               ON=C1CC2(CC2O)C1       3.89187    0.908700    0.820840   2.0949   77.45 -0.2393  0.0080  0.2472  1401.6957  0.145358 -439.007754 -438.998759 -438.997815 -439.041913  33.931 -1701.582270 -1711.935541 -1722.011453 -1579.883802
22416    gdb_22417             CC(=NO)C12CC(C1)C2       3.51823    1.093390    0.968960   0.5051   83.89 -0.2380  0.0103  0.2482  1279.6363  0.170324 -403.065056 -403.056214 -403.055270 -403.099191  33.554 -1873.873023 -1886.100036 -1897.361940 -1739.044557
22417    gdb_22418             CC(=NO)C12CC(C1)O2       3.59130    1.124070    0.991580   1.5372   76.59 -0.2374 -0.0052  0.2323  1224.7141  0.145597 -438.977557 -438.968798 -438.967854 -439.011763  32.598 -1682.633381 -1693.134744 -1703.210656 -1560.964406
22418    gdb_22419             CC(=NO)C12CN(C1)C2       3.62579    1.078300    0.955960   1.8014   79.69 -0.2312  0.0009  0.2322  1269.4326  0.158738 -419.087705 -419.078954 -419.078010 -419.121901  32.697 -1739.481303 -1750.876239 -1761.545147 -1611.068489
22419    gdb_22420             CC12CC(C1)C(C2)=NO       3.42014    1.190070    1.032290   1.2356   83.28 -0.2344  0.0238  0.2582  1218.3968  0.171496 -403.108672 -403.100451 -403.099507 -403.141019  33.067 -1901.242456 -1913.859152 -1925.121056 -1765.292004
22420    gdb_22421             CC12CC(O1)C(C2)=NO       3.67406    1.187450    1.043770   1.7659   75.92 -0.2441  0.0110  0.2551  1178.0482  0.147038 -439.028796 -439.020705 -439.019761 -439.061134  31.874 -1714.786314 -1725.706853 -1735.782765 -1591.945152
22421    gdb_22422               ON=C1CC2(O)CC1C2       3.50314    1.194970    1.039660   1.0030   75.70 -0.2393  0.0183  0.2576  1163.9598  0.147952 -439.034033 -439.026111 -439.025167 -439.066118  31.880 -1718.072579 -1729.099167 -1739.175079 -1595.072657
22422    gdb_22423             CC12CC(=NO)C1(C)N2       2.80660    1.235350    0.998530   2.3818   81.54 -0.2212  0.0147  0.2359  1245.7719  0.157204 -419.131123 -419.121750 -419.120806 -419.164828  35.335 -1766.726489 -1777.731114 -1788.400022 -1638.005568
22423    gdb_22424             CC12CC(=NO)C1(C)O2       2.88009    1.235630    0.989510   1.9625   77.56 -0.2422  0.0054  0.2476  1233.6236  0.144305 -439.017976 -439.008650 -439.007706 -439.051708  34.755 -1707.996667 -1718.142232 -1728.218144 -1586.030253
22424    gdb_22425             CC12CC1(C)C(C2)=NO       2.71107    1.237620    1.008810   1.3850   84.99 -0.2233  0.0213  0.2446  1259.8026  0.168785 -403.093040 -403.083525 -403.082581 -403.126871  36.036 -1891.433235 -1903.237935 -1914.499839 -1756.414006
22425    gdb_22426             CC12CC1(O)C(C2)=NO       2.82212    1.232990    1.016090   1.2354   77.89 -0.2270  0.0155  0.2425  1216.1296  0.145081 -439.013527 -439.004267 -439.003322 -439.047141  34.865 -1705.204879 -1715.391860 -1725.467145 -1583.164419
22426    gdb_22427               CC12CC1(O)CC2=NO       2.79976    1.237910    1.010100   1.7581   77.58 -0.2273  0.0169  0.2442  1210.9721  0.145036 -439.014211 -439.004911 -439.003966 -439.047898  34.931 -1705.634095 -1715.795976 -1725.871261 -1583.639443
22427    gdb_22428               ON=C1CC2(O)CC12O       2.81504    1.253480    1.011140   2.1492   70.81 -0.2222  0.0124  0.2346  1169.9551  0.121254 -474.932337 -474.923293 -474.922349 -474.965780  33.793 -1517.924191 -1526.468981 -1535.358901 -1408.891364
22428    gdb_22429               ON=C1CC2CC(C1)O2       3.64063    1.249250    1.101750   1.4225   74.15 -0.2398  0.0075  0.2473  1118.7771  0.149112 -439.040010 -439.032537 -439.031592 -439.072026  29.847 -1721.823200 -1733.131540 -1743.206824 -1598.779980
22429    gdb_22430               ON=C1CC2CC(C2)C1       3.52228    1.227000    1.073350   0.8243   81.36 -0.2365  0.0117  0.2481  1173.5884  0.172876 -403.115199 -403.107375 -403.106431 -403.148310  31.394 -1905.338207 -1918.204024 -1929.465928 -1769.867172
22430    gdb_22431             ON=C1CC23CC(C2)C13       4.53073    1.134070    1.080350   0.8268   82.24 -0.2447  0.0034  0.2480  1153.2580  0.147779 -401.785405 -401.778021 -401.777077 -401.817114  29.989 -1698.732124 -1710.096939 -1720.172851 -1575.752283
22431    gdb_22432             ON=C1CC23CC(O2)C13       4.81041    1.153470    1.097770   1.9741   74.96 -0.2415 -0.0003  0.2413  1107.6328  0.122940 -437.705426 -437.698158 -437.697214 -437.737011  29.044 -1512.211349 -1521.871222 -1530.761142 -1402.268634
22432    gdb_22433             ON=C1CC23CN(C2)C13       4.66686    1.135410    1.076190   2.0320   78.89 -0.2185 -0.0128  0.2057  1134.9257  0.135807 -417.801008 -417.793664 -417.792720 -417.832720  29.457 -1559.918976 -1570.419711 -1579.902627 -1443.318391
22433    gdb_22434               CC(C#C)C(=NO)C#C       2.11358    1.324510    0.930980   0.3869   81.55 -0.2457 -0.0370  0.2087  1269.3304  0.119722 -400.636275 -400.626287 -400.625342 -400.671375  36.283 -1605.494327 -1613.448003 -1622.337296 -1498.013330
22434    gdb_22435               CC(C#N)C(=NO)C#C       2.13153    1.335430    0.928650   3.7797   76.54 -0.2598 -0.0525  0.2073  1244.3616  0.109506 -416.743629 -416.734014 -416.733070 -416.778601  34.120 -1524.255757 -1531.554314 -1539.851238 -1423.071813
22435    gdb_22436               CC(C=O)C(=NO)C#C       2.16483    1.260360    0.883860   2.3896   77.24 -0.2467 -0.0538  0.1930  1294.4714  0.119655 -437.816270 -437.806219 -437.805275 -437.852373  35.116 -1581.766956 -1589.680472 -1598.570392 -1474.659328
22436    gdb_22437               CN=C(C(=NO)C#C)N       2.65278    1.179740    0.821740   2.4743   81.94 -0.2318 -0.0512  0.1806  1348.9410  0.121346 -433.991723 -433.981804 -433.980859 -434.026440  35.932 -1530.990183 -1538.985903 -1547.875195 -1422.652637
22437    gdb_22438        C[NH+]=C(N)C(C=O)=N[O-]       2.98855    1.084020    0.800690   9.7874   79.34 -0.1752 -0.0471  0.1281  1364.5868  0.121103 -471.160960 -471.150899 -471.149955 -471.196308  34.732 -1500.512071 -1508.418057 -1517.307977 -1392.314459
22438    gdb_22439       CNC(=[NH2+])C(=N[O-])C#N       2.56630    1.223660    0.833590   9.3767   78.89 -0.1954 -0.0539  0.1415  1304.5133  0.111276 -450.098345 -450.088650 -450.087706 -450.133156  33.648 -1449.292276 -1456.539378 -1464.836302 -1347.391090
22439    gdb_22440               CNC(=O)C(=NO)C#C       2.73230    1.141070    0.809030   3.4558   75.48 -0.2472 -0.0623  0.1849  1352.3859  0.109734 -453.896115 -453.886216 -453.885272 -453.931728  34.227 -1483.266241 -1490.385958 -1498.682882 -1382.228507
22440    gdb_22441       CNC(=[NH2+])C(C=O)=N[O-]       2.98854    1.084020    0.800690   9.7874   79.34 -0.1752 -0.0471  0.1281  1364.5871  0.121103 -471.160959 -471.150899 -471.149955 -471.196308  34.732 -1500.511443 -1508.418057 -1517.307977 -1392.314459
22441    gdb_22442                CCC(=NO)C(=O)NC       2.57914    1.117930    0.792990   3.2076   77.72 -0.2454 -0.0360  0.2094  1452.0702  0.156863 -456.339621 -456.328934 -456.327990 -456.377337  37.056 -1760.885008 -1771.064459 -1781.733367 -1634.425002
22442    gdb_22443        CNC(=[NH2+])C(CO)=N[O-]       2.15170    1.251370    0.823180   6.7233   80.28 -0.1661 -0.0281  0.1380  1374.4423  0.146277 -472.353931 -472.343767 -472.342823 -472.389224  36.300 -1621.260490 -1630.878948 -1640.954860 -1499.657404
22443    gdb_22444         C[NH+]=C(N)C(CO)=N[O-]       2.15155    1.251460    0.823210   6.7235   80.28 -0.1661 -0.0280  0.1380  1374.4106  0.146276 -472.353932 -472.343768 -472.342824 -472.389221  36.302 -1621.261118 -1630.879576 -1640.955488 -1499.655521
22444    gdb_22445                CCC(=NO)C(C)C#C       2.12874    1.133020    0.923660   0.4539   84.13 -0.2473  0.0076  0.2549  1386.6245  0.167210 -403.081598 -403.070856 -403.069912 -403.117685  38.974 -1884.253277 -1895.288023 -1906.549927 -1750.649709
22445    gdb_22446                CCC(=NO)C(C)C#N       2.12855    1.145140    0.922080   3.7649   78.92 -0.2636 -0.0101  0.2535  1360.2011  0.156989 -419.189537 -419.179162 -419.178218 -419.225506  36.839 -1803.381800 -1813.757661 -1824.426569 -1676.081559
22446    gdb_22447                CCC(=NO)C(C)C=O       2.01079    1.151590    0.924830   2.1956   79.62 -0.2431 -0.0367  0.2065  1379.2755  0.167210 -440.261668 -440.250896 -440.249952 -440.298344  37.811 -1860.572970 -1871.588263 -1882.850167 -1727.082981
22447    gdb_22448                CC(CO)C(=NO)C#C       2.50217    1.039780    0.805450   1.0677   79.39 -0.2411 -0.0330  0.2081  1420.7918  0.143688 -439.004234 -438.993724 -438.992780 -439.039878  37.679 -1699.373438 -1708.776033 -1718.851945 -1578.606821
22448    gdb_22449                CCC(C)C(=NO)C#C       2.45605    1.032200    0.802970   0.2659   86.68 -0.2393 -0.0306  0.2088  1486.2515  0.167196 -403.082119 -403.071415 -403.070471 -403.118000  38.882 -1884.580209 -1895.638801 -1906.900705 -1750.847374
22449    gdb_22450                CCC(O)C(=NO)C#C       2.55202    1.042380    0.805240   1.2956   79.92 -0.2462 -0.0387  0.2075  1441.2090  0.143642 -439.006743 -438.996291 -438.995347 -439.042711  37.587 -1700.947858 -1710.386849 -1720.462761 -1580.384554
22450    gdb_22451                COC(C)C(=NO)C#C       1.98243    1.197670    1.082030   0.8164   79.64 -0.2454 -0.0383  0.2072  1274.4979  0.143124 -438.999261 -438.988714 -438.987769 -439.035207  37.263 -1696.252836 -1705.632213 -1715.707497 -1575.675727
22451    gdb_22452        C[NH2+]C(C)C(C=O)=N[O-]       2.77379    0.980740    0.832110   6.4218   80.21 -0.2345 -0.0763  0.1582  1436.6135  0.157412 -456.281099 -456.271121 -456.270177 -456.316289  35.330 -1724.161926 -1734.786281 -1745.455189 -1596.116832
22452    gdb_22453                 CC(CO)C(CO)=NO       2.42410    1.025700    0.798760   2.5429   74.30 -0.2542 -0.0061  0.2481  1454.4165  0.168301 -477.368366 -477.357669 -477.356725 -477.404407  38.567 -1790.851073 -1801.912801 -1813.174705 -1656.706591
22453    gdb_22454                 CCC(=NO)C(C)CO       1.69830    1.195820    0.892450   0.9030   81.75 -0.2411  0.0077  0.2488  1447.2291  0.191348 -441.444241 -441.432972 -441.432028 -441.481414  40.306 -1974.796551 -1987.277077 -1999.724973 -1828.247472
22454    gdb_22455                 CCC(=NO)C(C)OC       1.97136    1.161420    0.854300   1.1247   82.11 -0.2401  0.0177  0.2578  1477.1279  0.190401 -441.441247 -441.429985 -441.429040 -441.477878  40.084 -1972.917789 -1985.402708 -1997.849977 -1826.028600
22455    gdb_22456                 CCC(=NO)C(O)CO       2.07802    1.259650    0.859430   2.3207   74.35 -0.2491 -0.0098  0.2393  1371.6748  0.168584 -477.375729 -477.365203 -477.364259 -477.411468  38.291 -1795.471421 -1806.640454 -1817.902358 -1661.137432
22456    gdb_22457                 CCC(C)C(CC)=NO       2.31399    0.944650    0.811370   0.5515   88.94 -0.2384  0.0173  0.2557  1596.4692  0.214700 -405.524972 -405.513520 -405.512576 -405.561778  41.556 -2161.789213 -2175.932638 -2189.566526 -2001.894900
22457    gdb_22458                 CCC(C)C(CO)=NO       2.57022    0.931610    0.782110   1.4844   81.75 -0.2522  0.0012  0.2535  1561.8083  0.191646 -441.445874 -441.434945 -441.434000 -441.482050  39.831 -1975.821273 -1988.515153 -2000.962421 -1828.646567
22458    gdb_22459                 CCC(O)C(CC)=NO       2.37173    0.946210    0.856710   1.7075   81.99 -0.2459  0.0079  0.2538  1515.9575  0.191077 -441.449855 -441.438652 -441.437708 -441.486271  40.406 -1978.319386 -1990.841328 -2003.289225 -1831.295283
22459    gdb_22460         C[NH2+]C(C)C(CO)=N[O-]       2.14694    1.251720    0.967730   8.5961   82.15 -0.1449  0.0102  0.1551  1320.0269  0.180821 -457.431408 -457.420905 -457.419961 -457.466872  37.942 -1818.139557 -1830.211575 -1842.066475 -1676.895438
22460    gdb_22461                C#CC#CC(=NO)C#C       2.56893    0.915640    0.675040   0.5360   94.77 -0.2384 -0.0757  0.1627  1531.3966  0.073555 -398.210974 -398.201866 -398.200922 -398.245286  32.646 -1339.299361 -1344.251035 -1350.768971 -1258.065811
22461    gdb_22462                 C#CCCC(=NO)C#C       3.40288    0.784390    0.642430   0.6728   82.66 -0.2456 -0.0365  0.2090  1644.6355  0.120058 -400.639605 -400.629650 -400.628706 -400.675143  35.658 -1607.583932 -1615.558316 -1624.448236 -1500.377784
22462    gdb_22463                 C#CC(=NO)CCC#N       3.41140    0.783840    0.642380   4.1040   77.51 -0.2574 -0.0484  0.2090  1610.5769  0.109880 -416.748022 -416.738458 -416.737514 -416.783369  33.486 -1527.012404 -1534.342964 -1542.639888 -1426.063776
22463    gdb_22464                C#CC(=NO)C#CC=O       2.37416    0.908840    0.657240   3.1008   83.29 -0.2565 -0.1006  0.1559  1554.2181  0.073455 -435.374715 -435.365378 -435.364434 -435.410598  31.394 -1305.372460 -1310.179806 -1316.697742 -1224.868703
22464    gdb_22465         [O-]N=C(CNC=[NH2+])C#N       3.34019    0.818490    0.672430   8.9570   78.85 -0.2292 -0.0571  0.1720  1570.2696  0.112054 -450.082145 -450.072787 -450.071843 -450.117221  32.260 -1439.126631 -1446.585203 -1454.882127 -1337.391734
22465    gdb_22466                 ON=C(COC=N)C#C       3.23536    0.932490    0.754420   3.5859   75.49 -0.2541 -0.0462  0.2079  1435.1373  0.109371 -453.852134 -453.842562 -453.841617 -453.887632  33.331 -1455.667768 -1462.992680 -1471.288977 -1354.557870
22466    gdb_22467                 C#CC(=NO)CCC=O       3.38182    0.734540    0.615630   2.7484   77.82 -0.2501 -0.0413  0.2088  1697.9085  0.119875 -437.816552 -437.806575 -437.805631 -437.852866  34.452 -1581.943914 -1589.903866 -1598.793786 -1474.968690
22467    gdb_22468                 C#CC(=NO)CNC=O       3.11177    0.943560    0.776840   3.3806   74.47 -0.2479 -0.0452  0.2027  1405.0579  0.110126 -453.888135 -453.878556 -453.877612 -453.923829  33.386 -1478.258719 -1485.579239 -1493.876163 -1377.271813
22468    gdb_22469         [O-]N=C(CNC=[NH2+])C=O       3.82726    0.771520    0.657880   8.4779   78.21 -0.2252 -0.0653  0.1599  1617.1961  0.122432 -471.152078 -471.142497 -471.141553 -471.187432  33.049 -1494.938536 -1503.145726 -1512.035646 -1386.744689
22469    gdb_22470                 CC#CCC(=NO)C#C       3.54900    0.773510    0.640090   0.2754   85.54 -0.2409 -0.0332  0.2077  1697.1478  0.119786 -400.646682 -400.636189 -400.635245 -400.684169  35.863 -1612.024813 -1619.661597 -1628.551517 -1506.041680
22470    gdb_22471          NC=[NH+]CC(=N[O-])C#N       3.33939    0.818430    0.672390   8.9533   78.85 -0.2292 -0.0572  0.1720  1570.3847  0.112059 -450.082139 -450.072784 -450.071840 -450.117213  32.257 -1439.122866 -1446.583320 -1454.880244 -1337.386714
22471    gdb_22472          NC=[NH+]CC(C=O)=N[O-]       3.82836    0.771660    0.657940   8.4782   78.21 -0.2252 -0.0653  0.1599  1616.9960  0.122453 -471.152062 -471.142488 -471.141544 -471.187384  33.044 -1494.928496 -1503.140079 -1512.029999 -1386.714569
22472    gdb_22473                 CCC#CC(=NO)C#C       3.27929    0.733640    0.603990   0.9034   90.41 -0.2288 -0.0504  0.1783  1801.0594  0.120572 -400.647549 -400.637370 -400.636426 -400.684078  35.510 -1612.568863 -1620.402686 -1629.292606 -1505.984577
22473    gdb_22474                 C#CC(=NO)C#CCO       3.37978    0.716970    0.593690   1.4626   83.19 -0.2315 -0.0532  0.1783  1758.2628  0.096795 -436.560839 -436.550807 -436.549863 -436.597453  34.274 -1421.824325 -1427.972658 -1435.676586 -1328.408315
22474    gdb_22475                  CCC#CC(=NO)CC       3.05392    0.691850    0.591890   0.8533   92.43 -0.2241 -0.0207  0.2034  1938.2680  0.168146 -403.094534 -403.083575 -403.082630 -403.132451  38.125 -1892.370734 -1903.269310 -1914.530587 -1759.915506
22475    gdb_22476                  CCC#CC(=NO)CO       3.66559    0.653960    0.575230   1.6500   85.76 -0.2358 -0.0348  0.2010  1930.8658  0.145024 -439.014688 -439.004252 -439.003308 -439.051661  36.503 -1705.933417 -1715.382448 -1725.458360 -1586.000760
22476    gdb_22477                  CCC(=NO)C#CCO       3.17779    0.686590    0.589530   1.2894   85.17 -0.2272 -0.0241  0.2031  1861.6273  0.144357 -439.008628 -438.997812 -438.996868 -439.046822  36.899 -1702.130713 -1711.341290 -1721.417202 -1582.964244
22477    gdb_22478                 CCC(=NO)C#CC#C       3.53248    0.717930    0.619360   0.8586   98.10 -0.2314 -0.0554  0.1759  1743.4127  0.120966 -400.659112 -400.649182 -400.648238 -400.694638  35.445 -1619.824750 -1627.814822 -1636.704742 -1512.611072
22478    gdb_22479                 CCC(=NO)C#CC#N       3.15968    0.765960    0.621210   4.6064   88.06 -0.2631 -0.0819  0.1812  1699.4215  0.110654 -416.758196 -416.748636 -416.747692 -416.793508  33.153 -1533.396680 -1540.729750 -1549.026674 -1432.426089
22479    gdb_22480                 CCC(=NO)C#CC=O       3.30121    0.708810    0.605600   3.7325   87.35 -0.2565 -0.0850  0.1715  1762.8440  0.121068 -437.824503 -437.814411 -437.813467 -437.861335  34.027 -1586.933238 -1594.821026 -1603.710946 -1480.283063
22480    gdb_22481                  CCC(=NO)CC#CC       2.75848    0.752330    0.676390   0.7631   87.49 -0.2427  0.0106  0.2534  1766.7606  0.167553 -403.093186 -403.082017 -403.081073 -403.131528  38.432 -1891.524852 -1902.291651 -1913.553555 -1759.336316
22481    gdb_22482           NC=[NH+]CC(CO)=N[O-]       2.56293    1.287410    1.029670   9.0007   85.35 -0.1509 -0.0707  0.0801  1180.7531  0.146390 -472.294853 -472.285590 -472.284646 -472.328766  34.457 -1584.188514 -1594.372357 -1604.448269 -1461.719465
22482    gdb_22483                  CCC(=NO)CCC#C       3.23156    0.732760    0.640440   0.7424   85.40 -0.2441  0.0065  0.2506  1757.0647  0.167736 -403.082515 -403.071844 -403.070900 -403.119002  38.271 -1884.828703 -1895.908002 -1907.169906 -1751.476138
22483    gdb_22484                  CCC(=NO)CCC#N       3.22348    0.732200    0.639090   4.0912   80.15 -0.2582 -0.0073  0.2509  1724.3046  0.157525 -419.190735 -419.180440 -419.179496 -419.227084  36.130 -1804.133556 -1814.559618 -1825.228526 -1677.071768
22484    gdb_22485                  C#CCCC(=NO)CO       3.80747    0.705360    0.630220   1.3489   78.06 -0.2578 -0.0098  0.2480  1725.2274  0.144630 -439.002682 -438.992517 -438.991573 -439.038525  36.560 -1698.399544 -1708.018630 -1718.094542 -1577.757801
22485    gdb_22486                C(CC(=NO)CO)C#N       3.51830    0.753570    0.669190   4.3837   72.59 -0.2708 -0.0239  0.2469  1614.3930  0.134399 -455.111326 -455.101499 -455.100555 -455.147237  34.455 -1617.970461 -1626.912464 -1636.395380 -1503.748762
22486    gdb_22487                  CCC(=NO)CCC=O       3.12217    0.704090    0.612880   2.3316   80.35 -0.2457 -0.0253  0.2204  1802.5302  0.167596 -440.260040 -440.249332 -440.248388 -440.297407  37.072 -1859.551385 -1870.606839 -1881.868743 -1726.495005
22487    gdb_22488                  CCC(=NO)CNC=O       3.03857    0.802920    0.670930   3.8364   76.76 -0.2470 -0.0018  0.2452  1658.1430  0.157305 -456.334972 -456.324579 -456.323634 -456.371812  36.198 -1757.967719 -1768.331657 -1778.999938 -1630.958014
22488    gdb_22489                  CCC(COC=N)=NO       2.42854    0.983060    0.884360   2.9574   76.75 -0.2582 -0.0080  0.2502  1410.5336  0.157014 -456.299804 -456.289425 -456.288481 -456.336770  35.964 -1735.899482 -1746.272206 -1756.941114 -1608.968844
22489    gdb_22490                  CCC(=NO)COC=O       2.53958    0.924860    0.826160   3.6463   72.63 -0.2638 -0.0141  0.2497  1447.0402  0.144781 -476.202822 -476.192635 -476.191691 -476.239721  34.958 -1687.313343 -1696.917995 -1706.993907 -1567.078226
22490    gdb_22491                C(CC(=NO)CO)C=O       3.63808    0.678240    0.601980   3.0832   73.14 -0.2552 -0.0302  0.2251  1772.4210  0.144502 -476.180052 -476.169864 -476.168920 -476.216645  35.380 -1673.024963 -1682.628988 -1692.704900 -1552.597828
22491    gdb_22492          OCC(CNC=[NH2+])=N[O-]       4.05115    0.975070    0.862410   0.6302   71.25 -0.2271 -0.0036  0.2235  1343.0004  0.148410 -472.347666 -472.338674 -472.337729 -472.381801  33.338 -1617.329146 -1627.683045 -1637.758329 -1494.999404
22492    gdb_22493                  CCCCC(=NO)C#C       3.30843    0.695720    0.583060   0.3405   87.43 -0.2391 -0.0294  0.2097  1902.6058  0.167428 -403.083107 -403.072391 -403.071447 -403.119549  38.264 -1885.200188 -1896.251249 -1907.513153 -1751.819385
22493    gdb_22494                  CCOCC(=NO)C#C       3.32270    0.769970    0.632520   1.1883   81.37 -0.2402 -0.0312  0.2090  1741.9292  0.143121 -438.995162 -438.984597 -438.983653 -439.031996  36.621 -1693.680676 -1703.048758 -1713.124670 -1573.660795
22494    gdb_22495          C[NH2+]CCC(=N[O-])C#N       2.91093    0.758720    0.648850  19.0204   84.35 -0.1196 -0.0406  0.0790  1715.6126  0.146710 -435.139327 -435.129078 -435.128134 -435.176286  34.701 -1623.270402 -1632.836149 -1642.912061 -1502.968769
22495    gdb_22496                  COCCC(=NO)C#C       3.40458    0.726120    0.605240   0.7598   80.76 -0.2415 -0.0335  0.2081  1790.5857  0.143593 -438.995759 -438.985256 -438.984312 -439.032183  36.501 -1694.055299 -1703.462287 -1713.538199 -1573.778139
22496    gdb_22497                  C#CC(=NO)CCCO       3.36919    0.692290    0.580440   1.5866   80.08 -0.2402 -0.0308  0.2094  1829.9639  0.143953 -439.002650 -438.992131 -438.991186 -439.039036  36.988 -1698.379464 -1707.776411 -1717.851696 -1578.078458
22497    gdb_22498          CC[NH2+]CC(C=O)=N[O-]       3.01402    0.830900    0.729540   6.8626   79.82 -0.2330 -0.0738  0.1593  1598.0032  0.157615 -456.283386 -456.273383 -456.272439 -456.319398  34.752 -1725.597039 -1736.205706 -1746.874614 -1598.067758
22498    gdb_22499          C[NH2+]CCC(C=O)=N[O-]       3.23665    0.869840    0.714100   7.5115   80.58 -0.2225 -0.0681  0.1544  1573.0006  0.158024 -456.283565 -456.273752 -456.272808 -456.318953  34.441 -1725.709363 -1736.437257 -1747.106165 -1597.788516
22499    gdb_22500                   CCC(=NO)CCCO       3.05045    0.651450    0.582860   1.4604   82.73 -0.2397  0.0148  0.2545  1950.1151  0.191487 -441.446413 -441.435121 -441.434177 -441.484035  39.644 -1976.159500 -1988.625594 -2001.073490 -1829.892173
22500    gdb_22501                   CCC(=NO)CCOC       3.09168    0.683560    0.605710   1.1500   83.36 -0.2424  0.0108  0.2532  1910.8283  0.191182 -441.439049 -441.427806 -441.426862 -441.476618  39.108 -1971.538524 -1984.035366 -1996.483262 -1825.237938
22501    gdb_22502                   CCCCC(=NO)CC       3.06540    0.662650    0.579430   0.5222   89.30 -0.2391  0.0194  0.2585  2032.4054  0.214836 -405.526856 -405.515409 -405.514465 -405.564305  40.926 -2162.971440 -2177.118003 -2190.751891 -2003.480615
22502    gdb_22503                   CCCCC(=NO)CO       3.43165    0.635800    0.579350   1.5181   82.85 -0.2536 -0.0005  0.2531  1986.3645  0.191951 -441.447408 -441.436451 -441.435507 -441.484401  39.165 -1976.783872 -1989.460181 -2001.908077 -1830.121841
22503    gdb_22504           CC[NH2+]CC(CO)=N[O-]       2.69781    0.873500    0.823410   9.2336   82.82 -0.1434  0.0130  0.1564  1533.9420  0.181595 -457.430588 -457.420291 -457.419347 -457.466619  36.944 -1817.624999 -1829.826284 -1841.681184 -1676.736678
22504    gdb_22505                   CCC(=NO)COCC       2.53065    0.845600    0.745360   0.6572   82.65 -0.2486  0.0053  0.2539  1664.0833  0.191265 -441.443727 -441.432598 -441.431654 -441.481276  39.093 -1974.474011 -1987.042389 -1999.490285 -1828.160875
22505    gdb_22506                   COCCC(=NO)CO       3.21134    0.713250    0.641930   0.7599   75.81 -0.2560 -0.0062  0.2497  1778.8657  0.168161 -477.360038 -477.349309 -477.348365 -477.397024  37.384 -1785.625178 -1796.666826 -1807.928730 -1652.073692
22506    gdb_22507                 C(CC(=NO)CO)CO       2.53145    0.731650    0.575620   2.0642   75.30 -0.2397  0.0187  0.2584  1868.8840  0.167468 -477.365882 -477.354759 -477.353815 -477.403179  38.592 -1789.292340 -1800.086750 -1811.348654 -1655.936010
22507    gdb_22508                CC1(CCC1=NO)C#C       2.35370    1.209830    1.106300   0.8475   82.25 -0.2469 -0.0010  0.2459  1219.3873  0.144333 -401.863873 -401.854180 -401.853235 -401.899113  35.759 -1747.971500 -1757.887397 -1767.962682 -1627.207393
22508    gdb_22509                CC1(CCC1=NO)C#N       2.35219    1.232680    1.099840   4.1176   76.95 -0.2640 -0.0191  0.2449  1194.0855  0.134199 -417.971655 -417.962350 -417.961406 -418.006805  33.548 -1667.001504 -1676.271694 -1685.754610 -1552.558295
22509    gdb_22510                CC1(NCC1=NO)C#C       2.42639    1.201980    1.123500   0.8400   79.11 -0.2379 -0.0053  0.2326  1194.3620  0.133176 -417.902519 -417.893078 -417.892133 -417.936582  34.968 -1623.618042 -1632.802891 -1642.285179 -1508.492730
22510    gdb_22511                CC1(NCC1=NO)C#N       2.44285    1.206440    1.132600   3.0200   73.87 -0.2579 -0.0241  0.2337  1167.8353  0.122872 -434.008794 -433.999713 -433.998769 -434.042688  32.883 -1541.702389 -1550.223961 -1559.113881 -1432.848403
22511    gdb_22512                CC1(OCC1=NO)C#C       2.45522    1.224950    1.102320   1.2778   75.32 -0.2570 -0.0098  0.2472  1180.4421  0.120315 -437.781644 -437.772306 -437.771362 -437.815723  34.099 -1560.038830 -1568.399760 -1577.289680 -1451.661123
22512    gdb_22513                CC1(OCC1=NO)C#N       2.47229    1.227320    1.111570   4.1627   70.07 -0.2755 -0.0295  0.2460  1154.4597  0.110024 -453.886462 -453.877486 -453.876541 -453.920340  32.027 -1477.208897 -1484.907805 -1493.204101 -1375.082435
22513    gdb_22514                ON=C1CCC1(O)C#C       2.40732    1.224090    1.107100   0.8939   75.33 -0.2518 -0.0135  0.2383  1177.3212  0.120737 -437.787243 -437.777844 -437.776900 -437.821785  34.457 -1563.552253 -1571.874904 -1580.764824 -1455.465082
22514    gdb_22515                ON=C1CCC1(O)C#N       2.41749    1.235640    1.109160   3.6328   70.10 -0.2720 -0.0344  0.2376  1151.6937  0.110466 -453.892958 -453.883947 -453.883003 -453.927400  32.321 -1481.285195 -1488.962140 -1497.259064 -1379.512648
22515    gdb_22516                CC1(CCC1=NO)C=O       2.42459    1.155840    1.136310   2.2188   77.26 -0.2438 -0.0337  0.2102  1207.9405  0.144557 -439.045813 -439.036236 -439.035292 -439.080734  34.436 -1725.464635 -1735.452696 -1745.528608 -1604.244329
22516    gdb_22517                CC1(NCC1=NO)C=O       2.54621    1.181970    1.048260   2.4068   74.27 -0.2376 -0.0427  0.1949  1208.6505  0.133116 -455.082190 -455.072783 -455.071839 -455.116731  33.758 -1599.687358 -1608.892915 -1618.375831 -1484.605973
22517    gdb_22518                CC1(OCC1=NO)C=O       2.46392    1.239860    1.052560   2.5522   70.06 -0.2479 -0.0462  0.2017  1182.9640  0.120310 -474.962639 -474.953281 -474.952337 -474.997263  32.964 -1536.938968 -1545.286721 -1554.176641 -1428.647230
22518    gdb_22519                ON=C1CCC1(O)C=O       2.62544    1.190540    1.033660   2.4546   70.67 -0.2542 -0.0452  0.2090  1191.2186  0.121479 -474.972038 -474.963130 -474.962186 -475.006008  32.587 -1542.836926 -1551.467057 -1560.356977 -1434.134796
22519    gdb_22520                 CC1(CO)CCC1=NO       2.04352    1.428360    1.059230   1.8762   78.99 -0.2482 -0.0017  0.2466  1223.9849  0.169116 -440.235161 -440.225440 -440.224496 -440.269638  36.350 -1843.939589 -1855.614394 -1866.876298 -1709.069707
22520    gdb_22521                 CC1(CO)NCC1=NO       2.86286    1.040190    0.991680   0.9645   75.91 -0.2267  0.0027  0.2293  1291.8744  0.157341 -456.270967 -456.261144 -456.260200 -456.305561  36.112 -1717.804005 -1728.525624 -1739.194532 -1589.384916
22521    gdb_22522                 CC1(CO)OCC1=NO       2.99166    1.041740    0.995990   1.9359   72.25 -0.2492 -0.0064  0.2428  1269.4886  0.144949 -476.155228 -476.145673 -476.144729 -476.189586  34.930 -1657.447679 -1667.448918 -1677.524830 -1535.618062
22522    gdb_22523                 CCC1(C)CCC1=NO       2.05624    1.311450    1.044900   0.6933   86.01 -0.2406  0.0102  0.2508  1299.9855  0.191831 -404.308904 -404.298607 -404.297663 -404.344244  38.273 -2026.547218 -2039.638311 -2052.086207 -1879.103938
22523    gdb_22524                 CCC1(C)NCC1=NO       2.79391    1.042420    0.970060   1.1235   82.99 -0.2282  0.0071  0.2353  1356.7295  0.180623 -420.348534 -420.338410 -420.337466 -420.383416  37.540 -1902.811228 -1915.121700 -1926.976600 -1761.457924
22524    gdb_22525                 CCC1(C)OCC1=NO       2.89044    1.035190    0.984850   0.9902   79.43 -0.2449  0.0019  0.2468  1334.1502  0.167767 -440.231658 -440.221573 -440.220629 -440.266643  36.758 -1841.741425 -1853.187817 -1864.449721 -1707.190318
22525    gdb_22526                 CCC1(O)CCC1=NO       2.18072    1.286480    1.061830   1.2433   79.16 -0.2477 -0.0012  0.2465  1253.5439  0.168177 -440.237053 -440.227003 -440.226059 -440.271876  37.140 -1845.126836 -1856.595191 -1867.857095 -1710.474072
22526    gdb_22527                 COC1(C)CCC1=NO       2.19277    1.323160    1.086930   0.7034   79.50 -0.2438 -0.0004  0.2434  1233.4842  0.167759 -440.224656 -440.214573 -440.213629 -440.259973  36.754 -1837.347607 -1848.795254 -1860.057158 -1703.004833
22527    gdb_22528                 OCC1(O)CCC1=NO       2.12899    1.434410    1.051960   1.7746   72.01 -0.2524 -0.0101  0.2423  1184.1238  0.145840 -476.162906 -476.153611 -476.152667 -476.197276  34.670 -1662.265693 -1672.430084 -1682.505996 -1540.443606
22528    gdb_22529              CC1(CC1)C(=NO)C#C       1.93715    1.595600    1.118580   0.6405   82.96 -0.2376 -0.0327  0.2049  1163.2653  0.144487 -401.860136 -401.850570 -401.849626 -401.894343  35.984 -1745.626499 -1755.622090 -1765.698002 -1624.214175
22529    gdb_22530              CC1(CN1)C(=NO)C#C       1.97215    1.598580    1.123330   1.8132   79.53 -0.2387 -0.0347  0.2040  1142.4840  0.133165 -417.898931 -417.889523 -417.888578 -417.932926  35.088 -1621.366539 -1630.572096 -1640.054385 -1506.198558
22530    gdb_22531               CC1(CC1)C(=NO)CO       2.13607    1.312280    1.027090   2.1301   77.74 -0.2495  0.0024  0.2519  1260.1305  0.168285 -440.226581 -440.216456 -440.215512 -440.261570  37.349 -1838.555562 -1849.976853 -1861.238757 -1704.006965
22531    gdb_22532               CCC(=NO)C1(CC1)C       2.23761    1.201650    1.042360   0.4940   85.31 -0.2365  0.0127  0.2492  1320.0112  0.192030 -404.304525 -404.294159 -404.293215 -404.340057  38.688 -2023.799356 -2036.847151 -2049.295047 -1876.476558
22532    gdb_22533               CCC(=NO)C1(C)CN1       1.81251    1.552820    1.097630   1.5032   81.81 -0.2320  0.0053  0.2374  1236.4579  0.180886 -420.343204 -420.333050 -420.332106 -420.378477  37.681 -1899.466605 -1911.758252 -1923.613152 -1758.358657
22533    gdb_22534               CCC(=NO)C1(C)CO1       1.84552    1.543050    1.125050   1.9588   77.88 -0.2480 -0.0001  0.2479  1210.8326  0.167674 -440.224571 -440.214454 -440.213510 -440.259504  37.129 -1837.294269 -1848.720580 -1859.982484 -1702.710531
22534    gdb_22535               CCC(=NO)C1(CC1)O       2.14806    1.372690    0.985270   1.1944   78.15 -0.2406  0.0040  0.2446  1280.4376  0.168509 -440.230337 -440.220572 -440.219628 -440.264855  37.100 -1840.912486 -1852.559680 -1863.821584 -1706.068332
22535    gdb_22536               CC(=NO)C(C#C)C#C       2.03963    1.333040    0.891060   0.7333   79.45 -0.2517  0.0019  0.2536  1294.3411  0.118958 -400.629951 -400.619651 -400.618707 -400.665933  36.626 -1601.525960 -1609.283854 -1618.173774 -1494.598426
22536    gdb_22537               CC(=NO)C(C=O)C#C       1.99521    1.301950    0.871180   2.7389   75.33 -0.2505 -0.0275  0.2229  1307.7261  0.119126 -437.814720 -437.804422 -437.803477 -437.851906  35.393 -1580.794317 -1588.552839 -1597.442131 -1474.366281
22537    gdb_22538               CC(=NO)C(C=O)C=O       2.04998    1.272590    0.893020   3.1735   70.13 -0.2504 -0.0459  0.2046  1285.2142  0.119290 -474.994766 -474.984624 -474.983680 -475.031256  34.166 -1557.098950 -1564.954735 -1573.844655 -1449.978144
22538    gdb_22539                CC(=NO)C(CO)C#C       2.35285    1.084750    0.821160   1.6393   77.15 -0.2530  0.0019  0.2549  1402.2270  0.143451 -439.005620 -438.994999 -438.994055 -439.041984  37.669 -1700.243166 -1709.576107 -1719.652019 -1579.928355
22539    gdb_22540                CC(=NO)C(CO)C#N       2.36953    1.085490    0.825430   3.0758   72.03 -0.2686 -0.0150  0.2535  1378.0368  0.133069 -455.112568 -455.102226 -455.101282 -455.149151  35.670 -1618.749827 -1627.368663 -1636.851579 -1504.949815
22540    gdb_22541                CCC(C#C)C(C)=NO       2.25780    1.091700    0.820340   0.3544   84.44 -0.2465  0.0088  0.2553  1460.1627  0.166533 -403.082964 -403.071951 -403.071006 -403.119755  39.230 -1885.110455 -1895.975145 -1907.236422 -1751.948652
22541    gdb_22542                CCC(C#N)C(C)=NO       2.30248    1.092300    0.820890   3.6281   79.23 -0.2628 -0.0089  0.2539  1435.2629  0.156300 -419.191063 -419.180415 -419.179470 -419.227653  37.105 -1804.339379 -1814.543930 -1825.212210 -1677.428821
22542    gdb_22543        C[NH2+]C(C#C)C(C)=N[O-]       1.44814    0.923790    0.582090   2.2365   94.47 -0.2174 -0.1024  0.1150  1909.9946  0.152058 -419.098429 -419.085942 -419.084998 -419.138715  40.823 -1746.210710 -1755.261272 -1765.930180 -1621.619425
22543    gdb_22544                CC(=NO)C(CO)C=O       2.17847    1.109820    0.823400   2.5706   72.72 -0.2448 -0.0366  0.2082  1394.9673  0.143488 -476.183570 -476.172959 -476.172014 -476.220207  36.619 -1675.232539 -1684.571128 -1694.646413 -1554.833015
22544    gdb_22545                CCC(C=O)C(C)=NO       2.12489    1.104290    0.822860   2.1830   80.10 -0.2424 -0.0365  0.2059  1454.1265  0.166678 -440.262447 -440.251522 -440.250578 -440.299375  38.022 -1861.061800 -1871.981084 -1883.242988 -1727.729942
22545    gdb_22546                CNC(C=O)C(C)=NO       2.16390    1.088810    0.882260   1.7992   76.77 -0.2315 -0.0379  0.1935  1389.4604  0.155520 -456.301910 -456.291208 -456.290264 -456.338623  37.026 -1737.221016 -1747.391054 -1758.059962 -1610.131618
22546    gdb_22547                 CC(=NO)C(CO)CO       2.63603    0.952350    0.769640   2.7096   74.94 -0.2418  0.0086  0.2504  1492.5311  0.168204 -477.373858 -477.363139 -477.362195 -477.410002  38.419 -1794.297352 -1805.345276 -1816.607180 -1660.217504
22547    gdb_22548                 CCC(CC)C(=NO)C       1.92000    1.091860    0.814920   0.5735   89.03 -0.2386  0.0176  0.2562  1559.1457  0.214119 -405.525464 -405.513794 -405.512850 -405.562832  41.791 -2162.097947 -2176.104576 -2189.738464 -2002.556294
22548    gdb_22549                 CCC(CO)C(C)=NO       1.96536    1.086220    0.822740   1.4720   81.72 -0.2419  0.0132  0.2552  1497.2551  0.190636 -441.447603 -441.436105 -441.435161 -441.485042  40.505 -1976.906236 -1989.243063 -2001.690959 -1830.524074
22549    gdb_22550                 CCC(OC)C(C)=NO       2.20579    1.021330    0.859000   0.5017   82.76 -0.2462  0.0085  0.2547  1490.8498  0.190238 -441.445292 -441.433852 -441.432908 -441.482380  40.130 -1975.456063 -1987.829285 -2000.277181 -1828.853645
22550    gdb_22551                 COC(CO)C(C)=NO       2.28509    1.016010    0.859270   2.1779   75.52 -0.2484 -0.0015  0.2469  1432.2534  0.167357 -477.368097 -477.357139 -477.356195 -477.404696  38.399 -1790.682273 -1801.580222 -1812.842126 -1656.887941
22551    gdb_22552              CC(=NO)C1(CC1)C#C       2.57577    1.234690    0.961790   0.4984   82.37 -0.2332  0.0045  0.2377  1256.9179  0.143990 -401.864919 -401.855010 -401.854066 -401.900290  36.387 -1748.627875 -1758.408230 -1768.484142 -1627.945971
22552    gdb_22553              CC(=NO)C1(CC1)C#N       2.60962    1.249330    0.954850   3.7291   76.89 -0.2529 -0.0105  0.2424  1231.3379  0.133798 -417.972653 -417.963066 -417.962122 -418.008267  34.227 -1667.627758 -1676.720991 -1686.203907 -1553.475713
22553    gdb_22554              CC(=NO)C1(CN1)C#C       2.58983    1.246720    0.968280   1.5664   78.97 -0.2377 -0.0120  0.2257  1232.4390  0.132764 -417.901826 -417.892069 -417.891125 -417.937350  35.348 -1623.183178 -1632.169734 -1641.652650 -1508.974657
22554    gdb_22555              CC(=NO)C1(CC1)C=O       2.27438    1.333580    1.011470   2.7507   76.85 -0.2419 -0.0207  0.2211  1220.2837  0.144482 -439.047587 -439.037900 -439.036956 -439.082705  34.910 -1726.577836 -1736.496871 -1746.572783 -1605.481149
22555    gdb_22556              CC(=NO)C1(CN1)C=O       2.30363    1.338610    1.013360   2.7076   73.03 -0.2506 -0.0295  0.2211  1198.3019  0.133243 -455.084936 -455.075393 -455.074449 -455.119919  34.021 -1601.410498 -1610.530714 -1620.013630 -1486.606472
22556    gdb_22557               CC(=NO)C1(CC1)CO       2.11615    1.425490    0.952180   2.0657   79.29 -0.2394  0.0040  0.2434  1270.0822  0.169118 -440.232408 -440.222597 -440.221652 -440.267019  36.840 -1842.212057 -1853.830386 -1865.091662 -1707.426261
22557    gdb_22558               CC(=NO)C1(CO)CN1       2.58049    1.211160    0.930060   1.9260   75.13 -0.2409 -0.0032  0.2377  1277.6788  0.157937 -456.272154 -456.262428 -456.261484 -456.307169  35.855 -1718.548858 -1729.331345 -1740.000253 -1590.393950
22558    gdb_22559               CCC1(CC1)C(=NO)C       2.11253    1.216000    1.046390   0.5641   85.46 -0.2354  0.0152  0.2507  1320.3424  0.191401 -404.306852 -404.296265 -404.295321 -404.342789  38.911 -2025.259570 -2038.168685 -2050.616581 -1878.190913
22559    gdb_22560               CCC1(CN1)C(C)=NO       2.12877    1.356710    0.958850   1.3140   82.47 -0.2315  0.0114  0.2429  1306.1255  0.180604 -420.349436 -420.339245 -420.338301 -420.384486  37.810 -1903.377242 -1915.645670 -1927.500570 -1762.129358
22560    gdb_22561               CCC1(CO1)C(C)=NO       2.94187    0.998750    0.940770   1.3568   78.38 -0.2509  0.0040  0.2550  1371.9938  0.167448 -440.229587 -440.219191 -440.218247 -440.265653  37.257 -1840.441854 -1851.693090 -1862.954994 -1706.569084
22561    gdb_22562               CC(=NO)C1(CC1)OC       2.33039    1.240370    1.043660   0.6713   78.95 -0.2365  0.0068  0.2432  1260.9364  0.167356 -440.222468 -440.212150 -440.211206 -440.258059  37.357 -1835.974617 -1847.274799 -1858.536703 -1701.803780
22562    gdb_22563               CC1C(C)C(=NO)C1C       2.05700    1.458600    0.986060   0.8440   85.68 -0.2382  0.0109  0.2491  1292.2048  0.192020 -404.308240 -404.297952 -404.297008 -404.343207  38.469 -2026.130552 -2039.227292 -2051.675188 -1878.453212
22563    gdb_22564               CC1C(C)C(=NO)C1O       2.12825    1.511260    1.038410   1.0154   78.21 -0.2501 -0.0020  0.2480  1212.9538  0.168609 -440.235000 -440.225059 -440.224115 -440.269469  37.044 -1843.838560 -1855.375313 -1866.637217 -1708.963658
22564    gdb_22565               CC1C(O)C(=NO)C1O       2.16498    1.531730    1.063240   1.1585   70.96 -0.2597 -0.0154  0.2443  1153.2052  0.145132 -476.158515 -476.148788 -476.147844 -476.192879  35.785 -1659.510301 -1669.403608 -1679.479520 -1537.684449
22565    gdb_22566               CC1C(O)C(C)C1=NO       2.15303    1.457610    0.994980   1.5936   78.97 -0.2408  0.0075  0.2483  1241.0750  0.168327 -440.234592 -440.224469 -440.223525 -440.269687  37.246 -1843.582536 -1855.005083 -1866.266987 -1709.100455
22566    gdb_22567               CC1C(O)C(O)C1=NO       2.20464    1.550950    1.069630   1.7422   71.18 -0.2592 -0.0112  0.2480  1148.6410  0.145678 -476.163256 -476.153933 -476.152989 -476.197091  35.015 -1662.485322 -1672.632142 -1682.708054 -1540.327517
22567    gdb_22568               CC1N(C)C(C)C1=NO       2.46559    1.296360    1.003990   0.9852   82.86 -0.2051  0.0063  0.2114  1270.0338  0.179718 -420.341555 -420.331199 -420.330254 -420.376437  37.926 -1898.431843 -1910.596733 -1922.451005 -1757.078538
22568    gdb_22569               ON=C1C(O)C(O)C1O       2.69140    1.309080    1.046180   3.4449   64.71 -0.2512 -0.0297  0.2215  1136.4695  0.121284 -512.078779 -512.069097 -512.068153 -512.113889  34.562 -1473.142011 -1481.285823 -1490.175743 -1364.899218
22569    gdb_22570               ON=C1COC(=N)C=C1       4.53228    1.062630    0.884230   2.6575   79.41 -0.2450 -0.0707  0.1744  1235.4138  0.113722 -453.922667 -453.914948 -453.914004 -453.955103  29.091 -1499.927860 -1508.415547 -1516.712471 -1396.896530
22570    gdb_22571               C1CC(=O)C=CC1=NO       4.22573    1.037320    0.858810   2.9016   80.16 -0.2465 -0.0793  0.1672  1272.6593  0.125001 -437.885983 -437.878103 -437.877158 -437.918598  29.965 -1625.512491 -1634.788329 -1643.677622 -1516.216111
22571    gdb_22572             C1C(=NO)C=CC(=O)N1       4.45041    1.046380    0.866150   3.4820   75.70 -0.2445 -0.0708  0.1737  1246.5611  0.114058 -453.948646 -453.940802 -453.939858 -453.981232  29.432 -1516.229916 -1524.639165 -1532.936089 -1413.292713
22572    gdb_22573             C1C(=NO)C=CC(=O)O1       4.50231    1.061910    0.886080   4.4038   72.34 -0.2600 -0.0839  0.1762  1213.2591  0.101397 -473.820586 -473.812975 -473.812030 -473.853016  28.216 -1448.142052 -1455.808957 -1463.512258 -1351.844521
22573    gdb_22574                ON=C1CCC(=N)OC1       4.15988    1.051540    0.877090   2.5600   73.77 -0.2544 -0.0049  0.2496  1272.6372  0.136636 -455.121806 -455.113557 -455.112613 -455.155034  31.040 -1624.546755 -1634.478967 -1643.961883 -1508.641450
22574    gdb_22575                ON=C1COC(=N)OC1       4.34857    1.080190    0.916500   3.7486   67.03 -0.2583 -0.0190  0.2393  1207.7482  0.112778 -491.045276 -491.037332 -491.036388 -491.078300  29.325 -1440.190258 -1448.536128 -1456.833052 -1337.271880
22575    gdb_22576                C1CC(=O)CCC1=NO       3.71586    1.048520    0.874790   2.2626   75.97 -0.2420 -0.0202  0.2218  1290.9323  0.148099 -439.084166 -439.075748 -439.074803 -439.117577  31.853 -1749.531488 -1760.246831 -1770.322116 -1627.363643
22576    gdb_22577                C1CC(=O)NCC1=NO       4.07779    1.031050    0.860160   3.2133   72.48 -0.2425 -0.0038  0.2387  1285.0655  0.137205 -455.151994 -455.143694 -455.142749 -455.185289  31.175 -1643.489997 -1653.390206 -1662.872495 -1527.626735
22577    gdb_22578                C1CC(=O)OCC1=NO       4.17846    1.048310    0.874440   3.7615   68.57 -0.2626 -0.0106  0.2519  1253.0381  0.124320 -475.022592 -475.014447 -475.013503 -475.055844  30.172 -1574.560016 -1583.668936 -1592.558856 -1465.407335
22578    gdb_22579              C1C(=NO)CNC(=O)N1       4.28810    1.044360    0.875320   3.3203   68.75 -0.2427 -0.0060  0.2368  1251.3880  0.126324 -471.208538 -471.200396 -471.199452 -471.241551  30.474 -1530.367694 -1539.477870 -1548.367790 -1420.704849
22579    gdb_22580              C1C(=NO)COC(=O)N1       4.39499    1.056910    0.884730   4.2674   65.20 -0.2606 -0.0137  0.2469  1225.5833  0.113415 -491.079937 -491.071898 -491.070954 -491.113081  29.480 -1461.940348 -1470.226604 -1478.523528 -1359.097270
22580    gdb_22581              C1C(=NO)COC(=O)O1       4.39957    1.074840    0.910320   4.8482   61.86 -0.2772 -0.0260  0.2512  1190.7688  0.100687 -510.951351 -510.943527 -510.942583 -510.984351  28.294 -1393.522414 -1401.055032 -1408.758960 -1297.326539
22581    gdb_22582                CC1=CCC(=NO)CC1       3.82837    0.988140    0.835030   0.8240   85.60 -0.2329  0.0150  0.2480  1405.9142  0.170997 -403.138727 -403.129775 -403.128831 -403.172388  34.259 -1920.102239 -1932.260226 -1943.522130 -1784.976333
22582    gdb_22583                CC1=NCC(=NO)CO1       3.96412    1.061430    0.889890   1.4435   74.43 -0.2445 -0.0063  0.2382  1289.8252  0.135462 -455.120828 -455.112033 -455.111089 -455.154810  31.907 -1623.933051 -1633.522644 -1643.005560 -1508.500888
22583    gdb_22584              C1C(=NO)COC(=N1)N       4.04270    1.077020    0.896190   1.5654   70.68 -0.2266 -0.0040  0.2226  1246.9780  0.125192 -471.177686 -471.169231 -471.168286 -471.211158  31.401 -1511.007787 -1519.921552 -1528.810844 -1401.632968
22584    gdb_22585                CC1CCC(C=C1)=NO       3.85784    0.989380    0.835240   1.2160   88.48 -0.2217 -0.0281  0.1936  1403.6421  0.171742 -403.139037 -403.130321 -403.129377 -403.172252  33.874 -1920.296767 -1932.602846 -1943.864750 -1784.890992
22585    gdb_22586                CC1OCC(C=C1)=NO       4.06124    1.023160    0.871720   1.3983   81.69 -0.2307 -0.0357  0.1949  1328.8711  0.147414 -439.055323 -439.046810 -439.045866 -439.088440  32.442 -1731.432245 -1742.087976 -1752.163888 -1609.079913
22586    gdb_22587                ON=C1CCC(O)C=C1       3.99211    0.987500    0.832690   1.5540   80.76 -0.2270 -0.0341  0.1929  1348.1039  0.148065 -439.061004 -439.052479 -439.051534 -439.094096  32.768 -1734.997124 -1745.645324 -1755.720609 -1612.629104
22587    gdb_22588                 CC1CCC(CC1)=NO       3.50838    0.977610    0.832470   0.9052   86.31 -0.2370  0.0150  0.2520  1441.6607  0.195163 -404.342142 -404.333041 -404.332097 -404.375738  35.551 -2047.404362 -2061.245956 -2073.693852 -1898.866707
22588    gdb_22589                 CC1CCC(CO1)=NO       3.69022    1.017720    0.852540   1.1989   79.77 -0.2444  0.0056  0.2500  1376.5315  0.170924 -440.259339 -440.250423 -440.249479 -440.292813  34.154 -1859.111502 -1871.291451 -1882.553355 -1723.612228
22589    gdb_22590                 CC1OCC(CO1)=NO       4.02292    1.038630    0.873550   1.3116   72.52 -0.2532 -0.0037  0.2496  1314.3328  0.146974 -476.182549 -476.173899 -476.172955 -476.215846  32.509 -1674.591853 -1685.160987 -1695.236899 -1552.096448
22590    gdb_22591                 ON=C1CCC(O)CC1       3.58204    0.980630    0.833060   1.3651   78.96 -0.2411  0.0106  0.2517  1381.8525  0.171670 -440.266328 -440.257482 -440.256538 -440.299717  34.340 -1863.497162 -1875.721037 -1886.982941 -1727.944550
22591    gdb_22592               CC12CC(C1O)C2=NO       2.82176    1.244800    1.047360   1.2933   76.99 -0.2348  0.0291  0.2639  1190.1114  0.145971 -438.985176 -438.976251 -438.975307 -439.018367  33.982 -1687.414372 -1697.811568 -1707.887480 -1565.108475
22592    gdb_22593               CC12NC(C1O)C2=NO       2.92443    1.240070    1.039160   1.4792   73.89 -0.2380  0.0109  0.2489  1174.3489  0.134912 -455.024459 -455.015878 -455.014934 -455.057416  32.732 -1563.460636 -1573.184516 -1582.667432 -1447.385277
22593    gdb_22594               CC12OC(C1O)C2=NO       2.98153    1.239470    1.042370   0.9176   70.13 -0.2534 -0.0030  0.2504  1159.4061  0.121582 -474.898104 -474.889532 -474.888588 -474.931110  32.368 -1496.442675 -1505.283649 -1514.173569 -1387.135627
22594    gdb_22595               CC1C2CC1(C)C2=NO       2.70204    1.233450    1.039790   1.4856   84.46 -0.2318  0.0384  0.2702  1249.1519  0.169341 -403.057612 -403.048313 -403.047369 -403.091224  35.351 -1869.201846 -1881.142088 -1892.403992 -1734.045193
22595    gdb_22596               CC1C2CC1(O)C2=NO       2.82270    1.226950    1.046650   0.7410   77.06 -0.2382  0.0311  0.2693  1204.2793  0.145692 -438.983265 -438.974178 -438.973234 -439.016816  34.192 -1686.215202 -1696.510742 -1706.586654 -1564.135208
22596    gdb_22597               CC1C2NC1(C)C2=NO       2.85515    1.224790    1.029370   0.5521   81.43 -0.2275  0.0263  0.2539  1232.8909  0.157970 -419.094943 -419.085802 -419.084858 -419.128380  34.585 -1744.023214 -1755.173421 -1765.842329 -1615.134120
22597    gdb_22598               CC1C2OC1(C)C2=NO       2.91239    1.225030    1.032390   1.7013   77.49 -0.2415  0.0147  0.2562  1217.1711  0.144656 -438.970288 -438.961178 -438.960234 -439.003737  34.207 -1678.072018 -1688.353125 -1698.429037 -1555.928018
22598    gdb_22599               CN1C2CC1(C)C2=NO       2.33648    1.375670    1.285580   0.4596   81.00 -0.2253  0.0269  0.2522  1128.6677  0.157159 -419.088003 -419.078854 -419.077909 -419.121406  34.658 -1739.668301 -1750.813488 -1761.481769 -1610.757872
22599    gdb_22600               ON=C1C2CC1(O)C2O       2.30670    1.398080    1.263970   0.5313   68.95 -0.2482  0.0181  0.2663  1074.0900  0.122406 -474.913586 -474.905021 -474.904077 -474.946537  32.601 -1506.157769 -1515.003136 -1523.893056 -1396.816209
22600    gdb_22601               CC12CC1C(=NO)C2O       3.01706    1.253800    1.072840   0.8442   76.86 -0.2350  0.0057  0.2407  1174.5886  0.145792 -439.014196 -439.005144 -439.004200 -439.047622  34.243 -1705.624683 -1715.942186 -1726.018098 -1583.466251
22601    gdb_22602               CC12NC1C(=NO)C2O       3.02778    1.224900    1.061190   2.9666   74.00 -0.2322 -0.0006  0.2316  1173.1602  0.134517 -455.050021 -455.041220 -455.040276 -455.083317  33.211 -1579.501021 -1589.086849 -1598.569765 -1463.638387
22602    gdb_22603               CC12OC1C(=NO)C2O       3.12418    1.228840    1.053460   1.9396   70.05 -0.2458 -0.0113  0.2345  1157.1853  0.121665 -474.932857 -474.924106 -474.923162 -474.966177  32.570 -1518.250495 -1526.979146 -1535.869066 -1409.140485
22603    gdb_22604               CC1C(=NO)C2CC12C       2.82008    1.230810    1.049910   1.3833   84.01 -0.2266  0.0166  0.2431  1233.8397  0.169173 -403.088582 -403.079221 -403.078277 -403.122213  35.674 -1888.635800 -1900.537136 -1911.799040 -1753.491069
22604    gdb_22605               CC1C(=NO)C2CC12O       2.90100    1.240060    1.045920   1.9154   76.49 -0.2301  0.0127  0.2428  1184.0531  0.145342 -439.009866 -439.000712 -438.999767 -439.043342  34.625 -1702.907569 -1713.161066 -1723.236350 -1580.780512
22605    gdb_22606               CC1C(=NO)C2NC12C       2.92607    1.226830    1.047440   2.2341   80.71 -0.2259  0.0099  0.2358  1215.7420  0.157594 -419.125577 -419.116342 -419.115398 -419.159143  34.923 -1763.246324 -1774.337546 -1785.006454 -1634.438179
22606    gdb_22607               CC1C(=NO)C2OC12C       3.01493    1.229590    1.043060   1.9263   76.59 -0.2457  0.0003  0.2459  1198.2585  0.144831 -439.010260 -439.001107 -439.000163 -439.043826  34.199 -1703.154807 -1713.408932 -1723.484844 -1581.084227
22607    gdb_22608               ON=C1C2CC2(O)C1O       3.10258    1.269600    1.071410   1.6465   69.61 -0.2322  0.0022  0.2344  1121.0254  0.122253 -474.936118 -474.927499 -474.926555 -474.969057  32.897 -1520.296802 -1529.108284 -1537.998204 -1410.947711
22608    gdb_22609               CC12CC1C(O)C2=NO       2.35884    1.559920    1.052680   1.0437   76.36 -0.2349  0.0064  0.2412  1152.4673  0.145762 -439.014146 -439.005028 -439.004084 -439.047684  34.283 -1705.593307 -1715.869395 -1725.945307 -1583.505156
22609    gdb_22610               CC12NC1C(O)C2=NO       2.24896    1.608180    1.040820   3.0763   73.24 -0.2328  0.0014  0.2342  1142.9001  0.134597 -455.050058 -455.041259 -455.040315 -455.083335  33.173 -1579.524239 -1589.111322 -1598.594238 -1463.649682
22610    gdb_22611               CC12OC1C(O)C2=NO       2.28383    1.604680    1.043490   2.1393   69.37 -0.2460 -0.0095  0.2365  1125.7721  0.121685 -474.933006 -474.924249 -474.923304 -474.966329  32.554 -1518.343994 -1527.068879 -1535.958172 -1409.235867
22611    gdb_22612               CC1C2CC2(C)C1=NO       2.23009    1.558960    1.027930   1.0613   83.68 -0.2272  0.0173  0.2445  1212.2181  0.169170 -403.088719 -403.079283 -403.078339 -403.122463  35.697 -1888.721769 -1900.576041 -1911.837945 -1753.647947
22612    gdb_22613               CC1C2CC2(O)C1=NO       2.23793    1.594990    1.031720   1.2563   76.78 -0.2225  0.0086  0.2311  1161.1074  0.145764 -439.010930 -439.001924 -439.000979 -439.044273  34.314 -1703.575238 -1713.921607 -1723.996891 -1581.364723
22613    gdb_22614               CC1C2NC2(C)C1=NO       2.25959    1.569000    1.030630   2.0497   80.27 -0.2265  0.0119  0.2384  1191.5308  0.157638 -419.125861 -419.116577 -419.115633 -419.159487  34.929 -1763.424537 -1774.485010 -1785.153918 -1634.654042
22614    gdb_22615               CC1C2OC2(C)C1=NO       2.28959    1.570920    1.033810   1.7072   76.24 -0.2469  0.0021  0.2490  1173.0001  0.144832 -439.010832 -439.001633 -439.000688 -439.044454  34.214 -1703.513743 -1713.739002 -1723.814286 -1581.478302
22615    gdb_22616               CC1N2CC2(C)C1=NO       2.24849    1.593010    1.039840   0.8594   80.29 -0.2269  0.0053  0.2321  1183.5361  0.157426 -419.127915 -419.118601 -419.117657 -419.161592  34.883 -1764.713440 -1775.755089 -1786.423997 -1635.974949
22616    gdb_22617               ON=C1C(O)C2CC12O       2.41899    1.555870    1.058810   1.0343   69.06 -0.2379  0.0006  0.2385  1104.1183  0.122058 -474.933645 -474.924826 -474.923882 -474.966887  33.095 -1518.744972 -1527.430952 -1536.320872 -1409.586017
22617    gdb_22618              CC12CC(C=C1)C2=NO       2.54571    1.538250    1.222990   0.9327   80.50 -0.2313  0.0046  0.2360  1081.7329  0.146917 -401.871159 -401.862946 -401.862001 -401.903562  32.265 -1752.543531 -1763.388141 -1773.463426 -1629.999181
22618    gdb_22619              CC12NC(C=C1)C2=NO       2.62217    1.534410    1.220760   0.4670   77.04 -0.2275 -0.0022  0.2253  1063.0573  0.135492 -417.907030 -417.898910 -417.897966 -417.939401  31.558 -1626.448735 -1636.462523 -1645.945439 -1510.261678
22619    gdb_22620              CC12OC(C=C1)C2=NO       2.67170    1.531600    1.229540   1.4579   72.99 -0.2346 -0.0117  0.2228  1046.8571  0.122501 -437.787765 -437.779701 -437.778756 -437.820142  31.023 -1563.879812 -1573.040189 -1581.929481 -1454.434085
22620    gdb_22621              ON=C1C2CC1(O)C=C2       2.62862    1.536140    1.230750   1.0166   73.11 -0.2378  0.0010  0.2388  1035.9523  0.123392 -437.796193 -437.788316 -437.787372 -437.828324  30.978 -1569.168458 -1578.446179 -1587.336099 -1459.568364
22621    gdb_22622               CC12CC(CC1)C2=NO       2.40034    1.515520    1.188230   1.0692   82.85 -0.2374  0.0255  0.2629  1132.6919  0.171534 -403.101596 -403.093141 -403.092196 -403.134233  33.302 -1896.802202 -1909.272061 -1920.533338 -1761.033727
22622    gdb_22623               CC12CC(CO1)C2=NO       2.57365    1.494860    1.202150   1.3546   76.20 -0.2417  0.0098  0.2515  1090.2605  0.147102 -439.017139 -439.008915 -439.007971 -439.049648  31.934 -1707.471442 -1718.308522 -1728.384434 -1584.737584
22623    gdb_22624               CC12CC(OC1)C2=NO       2.46708    1.525930    1.194480   1.7226   76.05 -0.2391  0.0075  0.2466  1093.3672  0.147168 -439.012722 -439.004468 -439.003523 -439.045277  31.907 -1704.699735 -1715.517990 -1725.593274 -1581.994742
22624    gdb_22625               CC12CCC(N1)C2=NO       2.45788    1.512710    1.198740   1.7257   79.34 -0.2434  0.0179  0.2613  1111.7018  0.159901 -419.138949 -419.130592 -419.129648 -419.171558  32.644 -1771.637375 -1783.279549 -1793.948457 -1642.228704
22625    gdb_22626               CC12CCC(O1)C2=NO       2.51797    1.507650    1.191820   1.2963   75.54 -0.2460  0.0130  0.2590  1098.4545  0.146963 -439.020931 -439.012582 -439.011637 -439.053612  32.159 -1709.850956 -1720.609598 -1730.684882 -1587.225030
22626    gdb_22627               ON=C1C2CC1(O)CC2       2.47911    1.513660    1.195620   1.0362   75.53 -0.2428  0.0177  0.2606  1086.4301  0.148065 -439.027036 -439.018915 -439.017971 -439.059413  32.011 -1713.681898 -1724.583612 -1734.659524 -1590.865209
22627    gdb_22628               ON=C1C2CC1(O)CO2       2.54757    1.523310    1.202680   1.8706   68.83 -0.2438 -0.0012  0.2426  1047.3648  0.123686 -474.936212 -474.928289 -474.927345 -474.968497  30.626 -1520.355788 -1529.604016 -1538.493936 -1410.596306
22628    gdb_22629              CC12CC1C(C=C2)=NO       4.06189    1.100720    0.988140   1.3090   84.55 -0.2177 -0.0319  0.1859  1233.9497  0.147594 -401.914694 -401.906469 -401.905525 -401.947085  32.270 -1779.862135 -1790.699215 -1800.775127 -1657.310255
22629    gdb_22630              CC12NC1C(C=C2)=NO       4.21389    1.105510    0.985460   2.0064   80.82 -0.2264 -0.0377  0.1886  1215.4444  0.136092 -417.951600 -417.943517 -417.942573 -417.983902  31.470 -1654.416811 -1664.453817 -1673.936733 -1538.186456
22630    gdb_22631              CC12OC1C(C=C2)=NO       4.36520    1.108800    0.983310   1.9438   76.65 -0.2386 -0.0500  0.1886  1198.2658  0.123236 -437.835457 -437.827438 -437.826494 -437.867785  30.803 -1593.806972 -1602.995586 -1611.885506 -1484.330496
22631    gdb_22632              ON=C1C=CC2(O)CC12       4.17940    1.107410    0.989200   1.9546   76.84 -0.2238 -0.0374  0.1864  1180.6290  0.123783 -437.834744 -437.826790 -437.825846 -437.866876  31.177 -1593.359558 -1602.588960 -1611.478880 -1483.760091
22632    gdb_22633               CC12CC1C(CC2)=NO       3.67452    1.078140    0.976120   1.2115   83.79 -0.2255  0.0182  0.2437  1280.6777  0.171142 -403.121688 -403.113064 -403.112120 -403.154542  33.926 -1909.410113 -1921.773923 -1933.035827 -1773.777808
22633    gdb_22634               CC12CC1C(CO2)=NO       3.86410    1.114060    1.002260   0.8762   76.80 -0.2300  0.0061  0.2361  1220.3986  0.146436 -439.037579 -439.029047 -439.028103 -439.070524  32.702 -1720.297726 -1730.941533 -1741.017445 -1597.837462
22634    gdb_22635               CC12CCC(=NO)C1N2       3.83353    1.082960    0.970920   1.6889   80.46 -0.2303  0.0056  0.2360  1260.1803  0.159810 -419.165568 -419.157056 -419.156112 -419.198432  33.046 -1788.341037 -1799.885947 -1810.554855 -1659.092380
22635    gdb_22636               CC12CCC(=NO)C1O2       3.96287    1.085150    0.970550   1.9351   76.52 -0.2428  0.0005  0.2433  1244.6411  0.146798 -439.049497 -439.041023 -439.040078 -439.082393  32.485 -1727.776378 -1738.456581 -1748.531866 -1605.285366
22636    gdb_22637               ON=C1CCC2(O)CC12       3.76581    1.084420    0.977920   1.9995   76.34 -0.2283  0.0146  0.2429  1227.2581  0.147381 -439.043880 -439.035523 -439.034579 -439.076483  32.835 -1724.251660 -1735.005282 -1745.081194 -1601.576788
22637    gdb_22638               ON=C1CC(C=C1)C#C       5.21167    0.881320    0.798850   0.7302   83.60 -0.2267 -0.0340  0.1927  1384.4345  0.123277 -400.687668 -400.679178 -400.678234 -400.721216  31.884 -1637.743897 -1646.637582 -1655.527502 -1529.289006
22638    gdb_22639               ON=C1CC(C=C1)C#N       5.16548    0.886200    0.803090   3.4978   78.07 -0.2419 -0.0508  0.1911  1351.1738  0.113105 -416.794851 -416.786754 -416.785810 -416.828204  29.717 -1556.398023 -1564.649138 -1572.946062 -1454.198142
22639    gdb_22640               C#CC1=CCC(=NO)C1       5.88646    0.851690    0.750870   0.4221   84.67 -0.2320 -0.0230  0.2091  1431.0377  0.122767 -400.695376 -400.686861 -400.685917 -400.728688  32.113 -1642.580736 -1651.458733 -1660.348653 -1533.977753
22640    gdb_22641               C1C=C(CC1=NO)C#N       5.92728    0.850870    0.750910   4.0080   77.86 -0.2567 -0.0482  0.2085  1401.0089  0.112558 -416.800218 -416.792079 -416.791134 -416.833359  29.941 -1559.765863 -1567.990624 -1576.286920 -1457.432951
22641    gdb_22642               C#CC1=CC(=NO)CC1       3.59542    0.994540    0.786570   0.9932   92.22 -0.2165 -0.0542  0.1623  1379.4487  0.123383 -400.701141 -400.692532 -400.691588 -400.734968  31.944 -1646.198325 -1655.017337 -1663.907257 -1537.918510
22642    gdb_22643               C1CC(=NO)C=C1C#N       3.57017    0.999800    0.788640   3.5849   84.45 -0.2414 -0.0777  0.1636  1348.7575  0.113168 -416.804495 -416.796267 -416.795323 -416.838165  29.767 -1562.449719 -1570.618631 -1578.915555 -1460.448759
22643    gdb_22644               C#CC1=CC(=NO)CN1       3.96260    0.988180    0.796290   2.0997   88.76 -0.1924 -0.0467  0.1457  1347.5301  0.112104 -416.745305 -416.736933 -416.735989 -416.778248  31.519 -1525.307462 -1533.386012 -1541.682936 -1422.850302
22644    gdb_22645             C1C(=NO)C=C(N1)C#N       3.94259    0.992250    0.798050   3.2907   81.54 -0.2144 -0.0700  0.1444  1317.5721  0.101761 -432.847015 -432.839007 -432.838062 -432.879790  29.439 -1440.527231 -1447.945015 -1455.648315 -1344.342024
22645    gdb_22646                ON=C1CCC(C1)C#C       2.93322    1.071550    1.005770   0.8417   80.43 -0.2400  0.0066  0.2467  1259.1039  0.146884 -401.892509 -401.883750 -401.882806 -401.926165  33.400 -1765.940848 -1776.442838 -1786.518751 -1644.182767
22646    gdb_22647                ON=C1CCC(C1)C#N       3.03062    1.056490    0.997770   3.8283   75.41 -0.2526 -0.0081  0.2446  1241.3298  0.136592 -418.000430 -417.992005 -417.991061 -418.034057  31.307 -1685.058075 -1694.880474 -1704.363390 -1569.659170
22647    gdb_22648                ON=C1CNC(C1)C#N       3.09772    1.070270    1.018240   2.8424   72.07 -0.2518 -0.0105  0.2413  1208.2825  0.125234 -434.037064 -434.028741 -434.027796 -434.070511  30.683 -1559.442069 -1568.439293 -1577.328585 -1450.307586
22648    gdb_22649                ON=C1COC(C1)C#C       3.08978    1.081270    1.023340   0.9952   73.30 -0.2503 -0.0033  0.2470  1211.8192  0.122774 -437.807216 -437.798670 -437.797726 -437.840761  31.817 -1576.085490 -1584.943407 -1593.833327 -1467.372693
22649    gdb_22650                ON=C1COC(C1)C#N       3.18160    1.069360    1.016770   3.5227   68.41 -0.2650 -0.0194  0.2456  1193.1533  0.112376 -453.912785 -453.904555 -453.903611 -453.946259  29.825 -1493.726816 -1501.893846 -1510.190770 -1391.346840
22650    gdb_22651               C1CC(=NO)C=C1C=O       4.02537    0.932030    0.763870   2.3624   84.44 -0.2379 -0.0841  0.1537  1398.6299  0.123669 -437.878058 -437.869559 -437.868615 -437.912160  30.559 -1620.539482 -1629.426892 -1638.316812 -1512.176208
22651    gdb_22652             C1C(=NO)C=C(N1)C=O       4.53350    0.930520    0.777180   1.4871   83.01 -0.2042 -0.0811  0.1232  1361.8336  0.112369 -453.925097 -453.916850 -453.915906 -453.958156  30.241 -1501.452707 -1509.609069 -1517.905993 -1398.812315
22652    gdb_22653               C1C=C(CC1=NO)C=O       4.92989    0.876220    0.750800   3.1885   77.42 -0.2492 -0.0619  0.1873  1418.3189  0.123079 -437.874190 -437.865805 -437.864861 -437.907680  30.726 -1618.112278 -1627.071224 -1635.961144 -1509.364968
22653    gdb_22654               ON=C1CC(C=O)C=C1       4.92946    0.856770    0.788680   1.8872   78.71 -0.2309 -0.0516  0.1792  1394.3954  0.123370 -437.867038 -437.858576 -437.857632 -437.901366  30.603 -1613.624333 -1622.534961 -1631.424881 -1505.402876
22654    gdb_22655               C1C(=NO)C=CN1C=O       6.39262    0.858910    0.760800   2.2149   79.92 -0.2133 -0.0454  0.1679  1386.9840  0.112815 -453.941113 -453.932987 -453.932042 -453.974147  29.534 -1511.502891 -1519.735182 -1528.031478 -1408.846811
22655    gdb_22656                ON=C1CNC(C1)C=O       4.90052    0.879070    0.793750   1.9704   72.97 -0.2320 -0.0338  0.1981  1386.7586  0.135528 -455.109436 -455.100739 -455.099795 -455.143532  31.547 -1616.784469 -1626.435557 -1635.918473 -1501.423842
22656    gdb_22657                ON=C1COC(C1)C=O       3.07746    1.099580    1.074030   2.5952   68.29 -0.2484 -0.0325  0.2159  1176.0927  0.122657 -474.985680 -474.977203 -474.976258 -475.019488  30.607 -1551.397403 -1560.297991 -1569.187283 -1442.593618
22657    gdb_22658                ON=C1CCC(C1)C=O       5.05455    0.803640    0.721110   2.3312   77.10 -0.2479 -0.0264  0.2215  1502.5247  0.146725 -439.071845 -439.063015 -439.062071 -439.106136  32.331 -1741.799949 -1752.256759 -1762.332671 -1620.184312
22658    gdb_22659                C1CN(CC1=NO)C=O       3.01961    1.095940    0.832680   3.7091   74.14 -0.2461 -0.0083  0.2378  1321.7453  0.136253 -455.138468 -455.129917 -455.128973 -455.172439  31.040 -1635.002310 -1644.745015 -1654.227931 -1519.563244
22659    gdb_22660                CN=C1CC(=NO)CO1       5.72385    0.861010    0.759210   2.0159   75.90 -0.2490 -0.0139  0.2351  1454.0924  0.134499 -455.117883 -455.108646 -455.107701 -455.153569  32.297 -1622.085037 -1631.397271 -1640.879559 -1507.722149
22660    gdb_22661                CCC1=CC(=NO)CC1       3.40249    0.913510    0.763530   1.8640   90.10 -0.2105 -0.0197  0.1908  1525.3081  0.170474 -403.139855 -403.130325 -403.129381 -403.175338  34.707 -1920.810069 -1932.605356 -1943.867260 -1786.827485
22661    gdb_22662                CCC1=CC(=NO)CN1       3.76687    0.908850    0.775010   2.8992   86.86 -0.1823 -0.0081  0.1742  1489.8277  0.159294 -419.188094 -419.178787 -419.177843 -419.222600  34.371 -1802.476304 -1813.522345 -1824.191253 -1674.258018
22662    gdb_22663                CNC1=CC(=NO)CC1       2.78980    1.073730    0.787050   3.9917   88.08 -0.1801  0.0086  0.1887  1435.3414  0.159274 -419.191790 -419.182187 -419.181243 -419.226871  34.748 -1804.795578 -1815.655876 -1826.324784 -1676.938109
22663    gdb_22664                C1CC(=NO)C=C1CO       2.69835    1.071710    0.778080   3.0372   82.56 -0.2096 -0.0182  0.1914  1421.7511  0.146705 -439.059019 -439.049689 -439.048745 -439.094040  33.517 -1733.751519 -1743.894574 -1753.970486 -1612.593964
22664    gdb_22665              C1C(=NO)C=C(N1)CO       4.11984    0.893960    0.764970   1.6629   79.41 -0.1883 -0.0189  0.1694  1436.5088  0.136256 -455.108886 -455.100039 -455.099095 -455.142724  32.725 -1616.439339 -1625.996301 -1635.479217 -1500.916814
22665    gdb_22666                CCC1=CCC(=NO)C1       4.41164    0.833730    0.740430   0.9464   85.58 -0.2298  0.0126  0.2425  1561.4844  0.169994 -403.134022 -403.124676 -403.123732 -403.168642  34.775 -1917.149809 -1929.060557 -1940.322461 -1782.625685
22666    gdb_22667                C1C=C(CC1=NO)CO       5.56373    0.794300    0.704090   1.8193   78.15 -0.2297  0.0124  0.2422  1541.0247  0.146256 -439.053418 -439.044220 -439.043276 -439.087857  33.589 -1730.236841 -1740.462727 -1750.538639 -1608.714075
22667    gdb_22668                CCC1CC(C=C1)=NO       5.17707    0.802150    0.725280   1.4236   88.31 -0.2175 -0.0257  0.1918  1581.8049  0.170647 -403.132743 -403.123480 -403.122536 -403.167513  34.473 -1916.347225 -1928.310057 -1939.571961 -1781.917227
22668    gdb_22669                CCN1CC(=NO)C=C1       4.57291    0.865480    0.799490   2.9280   87.01 -0.1766 -0.0091  0.1675  1470.7899  0.158866 -419.177632 -419.168355 -419.167411 -419.212105  34.002 -1795.911305 -1806.976171 -1817.645079 -1667.672311
22669    gdb_22670                COC1CC(C=C1)=NO       5.60118    0.826030    0.744080   1.7304   81.76 -0.2253 -0.0324  0.1929  1502.2424  0.146710 -439.046281 -439.037290 -439.036345 -439.080606  32.821 -1725.758309 -1736.114090 -1746.189375 -1604.164008
22670    gdb_22671                OCC1CC(C=C1)=NO       5.25950    0.811050    0.732870   1.8871   80.71 -0.2178 -0.0250  0.1928  1503.2097  0.147245 -439.054471 -439.045461 -439.044517 -439.088836  33.164 -1730.897608 -1741.241466 -1751.317378 -1609.328407
22671    gdb_22672                 CCC1CC(CO1)=NO       3.50369    0.926280    0.887460   0.9732   78.42 -0.2468  0.0036  0.2504  1409.3108  0.169960 -440.256273 -440.246924 -440.245979 -440.290808  34.583 -1857.187559 -1869.095797 -1880.357074 -1722.354073
22672    gdb_22673                 CCC1CCC(C1)=NO       3.94972    0.831110    0.714400   0.9950   86.27 -0.2364  0.0145  0.2509  1618.2053  0.193913 -404.337375 -404.327764 -404.326819 -404.372078  36.194 -2044.413027 -2057.934591 -2070.381859 -1896.570024
22673    gdb_22674                 COC1CC(CO1)=NO       3.68411    0.966070    0.926510   0.4175   71.89 -0.2467  0.0038  0.2505  1326.6538  0.146459 -476.181377 -476.172338 -476.171394 -476.215671  32.727 -1673.856412 -1684.181445 -1694.257357 -1551.986634
22674    gdb_22675                 COC1CCC(C1)=NO       4.30811    0.847760    0.735030   0.8032   79.56 -0.2400  0.0093  0.2493  1535.0503  0.169977 -440.252208 -440.242805 -440.241860 -440.286869  34.574 -1854.636735 -1866.511088 -1877.772364 -1719.882315
22675    gdb_22676                 OCC1CC(CO1)=NO       3.60530    0.938500    0.889810   1.9374   71.05 -0.2540 -0.0050  0.2490  1340.5255  0.147066 -476.179010 -476.170134 -476.169190 -476.213111  32.820 -1672.371098 -1682.798415 -1692.874327 -1550.380211
22676    gdb_22677                 OCC1CCC(C1)=NO       4.04915    0.836070    0.717580   2.1252   79.13 -0.2356  0.0152  0.2508  1549.2271  0.170478 -440.258260 -440.248881 -440.247936 -440.292767  34.904 -1858.434419 -1870.323832 -1881.585109 -1723.583363
22677    gdb_22678                C#CC(=NO)CC1CC1       2.95574    0.994860    0.794070   0.3741   83.16 -0.2387 -0.0322  0.2065  1436.7426  0.145142 -401.859104 -401.849557 -401.848613 -401.894376  34.995 -1744.978910 -1754.986423 -1765.062335 -1624.234883
22678    gdb_22679                ON=C(CC1CO1)C#C       3.05695    1.007210    0.804020   1.3845   76.50 -0.2414 -0.0362  0.2051  1382.4488  0.121098 -437.780340 -437.771023 -437.770079 -437.815556  33.233 -1559.220558 -1567.594666 -1576.484586 -1451.556329
22679    gdb_22680                C#CC(=NO)CN1CC1       2.40774    1.241320    0.998870   1.2955   79.69 -0.2300 -0.0448  0.1852  1231.2030  0.133652 -417.888105 -417.878824 -417.877880 -417.922761  33.887 -1614.573127 -1623.858378 -1633.341294 -1499.819929
22680    gdb_22681        [O-]N=C(CC1C[NH2+]1)C=O       3.43437    0.962630    0.792330   6.9167   76.34 -0.2313 -0.0757  0.1555  1401.4821  0.135305 -455.062817 -455.053993 -455.053049 -455.097108  31.413 -1587.530627 -1597.102021 -1606.584937 -1472.292364
22681    gdb_22682                 CCC(=NO)CC1CC1       2.82490    0.890580    0.750310   0.6209   86.12 -0.2386  0.0153  0.2539  1594.0981  0.192658 -404.302138 -404.291851 -404.290906 -404.338313  37.676 -2022.301492 -2035.398860 -2047.846129 -1875.382183
22682    gdb_22683                 CCC(CC1CO1)=NO       2.86603    0.882660    0.746020   1.8762   78.52 -0.2470  0.0047  0.2517  1550.1754  0.168686 -440.224378 -440.214343 -440.213399 -440.260453  35.901 -1837.173160 -1848.650927 -1859.912831 -1703.306037
22683    gdb_22684                 CCC(=NO)CN1CC1       2.28913    1.169090    1.006990   1.2823   81.63 -0.2244 -0.0046  0.2198  1316.0010  0.181192 -420.328376 -420.318362 -420.317418 -420.364035  36.547 -1890.161902 -1902.541400 -1914.396300 -1749.296172
22684    gdb_22685                 C1CC1CC(=NO)CO       3.20920    0.866720    0.740140   1.5215   78.94 -0.2522 -0.0015  0.2508  1555.5958  0.169662 -440.222903 -440.213146 -440.212202 -440.258247  35.955 -1836.247584 -1847.899798 -1859.161702 -1701.921752
22685    gdb_22686         OCC(CC1C[NH2+]1)=N[O-]       1.94329    1.613180    1.129420   8.0521   78.03 -0.1261  0.0202  0.1463  1145.1830  0.157672 -456.202959 -456.193877 -456.192932 -456.237112  34.050 -1675.128373 -1686.314976 -1696.983256 -1546.432552
22686    gdb_22687                 OCC(CC1CO1)=NO       3.27613    0.865990    0.763250   1.1731   71.71 -0.2574 -0.0058  0.2516  1496.1258  0.145515 -476.143845 -476.134297 -476.133352 -476.179331  34.216 -1650.304744 -1660.310375 -1670.385660 -1529.182957
22687    gdb_22688                CC(=NO)C#CC1CC1       4.80141    0.613030    0.569930   1.0681   92.95 -0.2157 -0.0204  0.1952  1945.1994  0.145206 -401.873903 -401.863886 -401.862942 -401.910952  35.150 -1754.265415 -1763.978000 -1774.053912 -1634.636472
22688    gdb_22689                CC(=NO)C#CC1CN1       4.87099    0.615180    0.570480   1.2094   89.58 -0.2221 -0.0317  0.1904  1907.8262  0.134089 -417.912268 -417.902420 -417.901476 -417.949081  34.101 -1629.735627 -1638.665080 -1648.147996 -1516.335965
22689    gdb_22690                CC(=NO)C#CC1CO1       5.75227    0.590770    0.557380   1.5063   85.33 -0.2316 -0.0362  0.1954  1916.1112  0.121091 -437.790131 -437.780359 -437.779415 -437.827141  33.360 -1565.364499 -1573.453090 -1582.343010 -1458.826021
22690    gdb_22691                 CC(=NO)CCC1CC1       4.27300    0.629180    0.588720   0.7267   86.76 -0.2373  0.0178  0.2550  1934.3620  0.192003 -404.304128 -404.293589 -404.292645 -404.341238  37.850 -2023.550235 -2036.489471 -2048.937367 -1877.217646
22691    gdb_22692                 CC(CCC1CO1)=NO       5.07423    0.616580    0.590860   1.5082   79.82 -0.2409  0.0144  0.2553  1873.8939  0.168160 -440.226867 -440.216617 -440.215673 -440.263599  36.055 -1838.735029 -1850.077882 -1861.339786 -1705.280180
22692    gdb_22693                 CC(=NO)CCN1CC1       4.40724    0.652530    0.609540   0.8449   83.72 -0.2347  0.0147  0.2495  1853.1717  0.180312 -420.337804 -420.327484 -420.326540 -420.374559  36.748 -1896.078057 -1908.265537 -1920.120437 -1755.900076
22693    gdb_22694                 CC(=NO)COC1CC1       2.91431    0.942020    0.874620   0.6645   78.57 -0.2442  0.0074  0.2516  1425.3814  0.168012 -440.218724 -440.208634 -440.207690 -440.254931  36.258 -1833.625224 -1845.068478 -1856.330382 -1699.840932
22694    gdb_22695              ON=C1C2CC1(C2)C#C       2.72259    1.308890    1.022800   1.2196   81.13 -0.2405  0.0305  0.2710  1170.1675  0.123033 -400.611756 -400.603607 -400.602662 -400.644378  31.472 -1590.108434 -1599.216099 -1608.105392 -1481.072470
22695    gdb_22696              ON=C1C2CC1(C2)C#N       2.72807    1.313500    1.026890   4.1828   75.44 -0.2577  0.0127  0.2704  1143.8050  0.112825 -416.716598 -416.708824 -416.707880 -416.749031  29.349 -1507.293561 -1515.747362 -1524.044286 -1404.516372
22696    gdb_22697              ON=C1C2CC1(N2)C#C       2.77936    1.306250    1.025010   0.4328   77.95 -0.2380  0.0090  0.2470  1151.4492  0.111444 -416.643465 -416.635388 -416.634444 -416.676077  30.819 -1461.401945 -1469.665611 -1477.962535 -1358.737080
22697    gdb_22698              ON=C1C2CC1(N2)C#N       2.78709    1.309600    1.028390   3.9514   72.32 -0.2564 -0.0121  0.2443  1126.0348  0.101138 -432.746150 -432.738438 -432.737494 -432.778577  28.748 -1377.233535 -1384.837062 -1392.540990 -1280.829955
22698    gdb_22699              ON=C1C2CC1(O2)C#C       2.84393    1.299080    1.024640   1.6455   74.13 -0.2510 -0.0085  0.2425  1139.0712  0.098057 -436.514957 -436.506901 -436.505957 -436.547589  30.461 -1393.032957 -1400.421248 -1408.125176 -1297.118206
22699    gdb_22700              ON=C1C2CC1(O2)C#N       2.85482    1.301830    1.027790   4.2677   68.51 -0.2703 -0.0304  0.2400  1114.0144  0.087656 -452.615684 -452.607984 -452.607040 -452.648136  28.441 -1307.635885 -1314.358389 -1321.469321 -1217.985556
22700    gdb_22701              ON=C1C2CC1(C2)C=O       2.39053    1.449280    1.046870   3.3649   74.70 -0.2445 -0.0374  0.2070  1140.3913  0.122877 -437.784088 -437.775821 -437.774877 -437.817641  30.334 -1561.572462 -1570.605454 -1579.495374 -1452.864685
22701    gdb_22702              ON=C1C2CC1(N2)C=O       2.83090    1.244270    1.020900   2.3631   71.50 -0.2463 -0.0481  0.1983  1155.4887  0.111226 -453.817010 -453.808780 -453.807836 -453.850568  29.805 -1433.627142 -1441.794171 -1450.091095 -1331.299877
22702    gdb_22703              ON=C1C2CC1(O2)C=O       2.75632    1.277780    1.028740   2.0381   67.64 -0.2600 -0.0535  0.2064  1136.3395  0.097794 -473.689594 -473.681385 -473.680441 -473.723112  29.485 -1365.943393 -1373.235048 -1380.938976 -1270.328592
22703    gdb_22704               CCC12CC(C1)C2=NO       2.27173    1.384600    1.035260   1.2616   83.63 -0.2332  0.0385  0.2716  1239.8386  0.170202 -403.057580 -403.048582 -403.047638 -403.091316  34.207 -1869.181766 -1881.310888 -1892.572792 -1734.102924
22704    gdb_22705               CCC12CC(N1)C2=NO       2.33916    1.376630    1.040910   1.9542   80.46 -0.2389  0.0252  0.2641  1219.8552  0.158440 -419.087094 -419.078188 -419.077244 -419.120763  33.585 -1739.097895 -1750.395567 -1761.064475 -1610.354384
22705    gdb_22706               CCC12CC(O1)C2=NO       2.37057    1.384220    1.045820   1.5302   76.67 -0.2426  0.0129  0.2555  1200.1848  0.145357 -438.966841 -438.957927 -438.956983 -439.000619  33.239 -1675.908994 -1686.313093 -1696.389005 -1553.971445
22706    gdb_22707               COC12CC(C1)C2=NO       2.41684    1.414870    1.067490   1.0332   76.74 -0.2383  0.0323  0.2706  1171.5435  0.146338 -438.973209 -438.964474 -438.963530 -439.006727  32.616 -1679.904971 -1690.421395 -1700.497307 -1557.804270
22707    gdb_22708               OCC12CC(C1)C2=NO       2.20211    1.488580    1.061310   1.6250   76.47 -0.2426  0.0288  0.2713  1167.2707  0.147171 -438.978593 -438.969982 -438.969038 -439.012046  32.573 -1683.283480 -1693.877714 -1703.953626 -1561.141991
22708    gdb_22709               OCC12CC(N1)C2=NO       3.37236    1.084680    0.943720   0.9358   73.29 -0.2441  0.0196  0.2638  1249.2283  0.135085 -455.005573 -454.996890 -454.995946 -455.039290  32.251 -1551.609501 -1561.269375 -1570.752291 -1436.011048
22709    gdb_22710               OCC12CC(O1)C2=NO       2.28121    1.450810    1.048040   1.1808   69.39 -0.2516  0.0043  0.2558  1146.3547  0.122165 -474.884463 -474.875865 -474.874921 -474.918198  31.698 -1487.882825 -1496.707484 -1505.597404 -1379.033231
22710    gdb_22711              ON=C1CC2(CC12)C#C       4.18960    0.981700    0.882830   0.5743   83.14 -0.2323 -0.0004  0.2319  1296.1543  0.122387 -400.644118 -400.635732 -400.634788 -400.677018  32.288 -1610.415880 -1619.374826 -1628.264746 -1501.554363
22711    gdb_22712              ON=C1CC2(CC12)C#N       4.25923    0.979780    0.883180   3.5027   76.90 -0.2545 -0.0188  0.2356  1268.8724  0.112317 -416.750013 -416.742039 -416.741095 -416.782705  29.994 -1528.261774 -1536.590073 -1544.886997 -1425.647110
22712    gdb_22713              ON=C1CC2(NC12)C#C       4.53617    0.966240    0.877290   1.6077   79.87 -0.2307 -0.0074  0.2233  1284.6450  0.110811 -416.678502 -416.670251 -416.669307 -416.711318  31.509 -1483.387978 -1491.542457 -1499.839381 -1380.851125
22713    gdb_22714              ON=C1CC2(NC12)C#N       4.58678    0.966180    0.878990   2.6654   73.80 -0.2566 -0.0266  0.2300  1256.4287  0.100604 -432.782209 -432.774354 -432.773410 -432.814824  29.293 -1399.860882 -1407.374675 -1415.078603 -1303.575274
22714    gdb_22715              ON=C1CC2(OC12)C#C       4.80203    0.958010    0.872460   1.7835   75.61 -0.2495 -0.0167  0.2329  1273.4896  0.098008 -436.558483 -436.550358 -436.549414 -436.591239  30.686 -1420.345914 -1427.690907 -1435.394835 -1324.508974
22715    gdb_22716              ON=C1CC2(OC12)C#N       4.86040    0.957170    0.873530   3.6804   69.66 -0.2732 -0.0372  0.2360  1246.1129  0.087716 -452.660465 -452.652717 -452.651773 -452.693024  28.558 -1335.736365 -1342.428749 -1349.539681 -1246.153180
22716    gdb_22717              ON=C1CC2(NC12)C=O       3.64021    1.037460    0.888310   2.2091   74.16 -0.2480 -0.0447  0.2033  1257.7705  0.111000 -453.858444 -453.850314 -453.849370 -453.891475  30.115 -1459.627350 -1467.857130 -1476.154054 -1356.969387
22717    gdb_22718              ON=C1CC2(OC12)C=O       3.85511    1.018470    0.880020   1.8935   69.49 -0.2621 -0.0547  0.2074  1251.0160  0.098194 -473.738595 -473.730527 -473.729583 -473.771643  29.449 -1396.691962 -1404.072095 -1411.776023 -1300.782231
22718    gdb_22719              ON=C1CC2(CC12)C=O       3.42517    1.059260    0.894560   2.6108   76.91 -0.2437 -0.0358  0.2079  1267.3986  0.122717 -437.824978 -437.816708 -437.815764 -437.858108  30.860 -1587.231305 -1596.262414 -1605.152334 -1478.258092
22719    gdb_22720               CCC12CC(=NO)C1N2       4.09202    0.919700    0.825360   1.2312   81.47 -0.2356  0.0064  0.2419  1426.5116  0.158435 -419.128460 -419.119414 -419.118470 -419.162483  33.907 -1765.055433 -1776.265253 -1786.934161 -1636.534059
22720    gdb_22721               CCC12CC(=NO)C1O2       4.35085    0.911500    0.825040   1.9887   77.57 -0.2456  0.0011  0.2468  1414.1398  0.145324 -439.006500 -438.997511 -438.996567 -439.040497  33.422 -1700.795374 -1711.152410 -1721.228322 -1578.995249
22721    gdb_22722               CCC12CC1C(C2)=NO       3.81633    0.928470    0.825220   1.5121   84.99 -0.2262  0.0186  0.2448  1445.0593  0.169676 -403.086080 -403.076896 -403.075952 -403.120133  34.840 -1887.065773 -1899.078177 -1910.340081 -1752.185851
22722    gdb_22723               COC12CC1C(C2)=NO       4.23200    0.947830    0.850500   1.7361   78.03 -0.2320  0.0141  0.2461  1368.1054  0.145549 -438.997375 -438.988403 -438.987459 -439.031267  33.349 -1695.069354 -1705.437058 -1715.512970 -1573.203341
22723    gdb_22724               OCC12CC(=NO)C1N2       4.37803    0.901640    0.818460   0.7251   73.96 -0.2411  0.0002  0.2414  1377.5406  0.135406 -455.048936 -455.040254 -455.039310 -455.082687  32.342 -1578.820174 -1588.480675 -1597.963591 -1463.243056
22724    gdb_22725               OCC12CC(=NO)C1O2       4.54893    0.902140    0.820710   1.2278   70.17 -0.2516 -0.0051  0.2466  1361.5462  0.122224 -474.926136 -474.917504 -474.916560 -474.959864  31.864 -1514.033007 -1522.836331 -1531.726251 -1405.179021
22725    gdb_22726               OCC12CC1C(C2)=NO       3.93128    0.920240    0.820710   1.4470   77.61 -0.2324  0.0121  0.2445  1392.2470  0.146458 -439.006450 -438.997561 -438.996616 -439.040261  33.423 -1700.763998 -1711.183785 -1721.259070 -1578.847157
22726    gdb_22727               CC1C(CC11CC1)=NO       2.99745    1.121900    0.905840   0.7614   83.91 -0.2402  0.0074  0.2475  1328.9171  0.169074 -403.085966 -403.076666 -403.075722 -403.120269  35.217 -1886.994237 -1898.933850 -1910.195754 -1752.271192
22727    gdb_22728               CC1C(CC11CN1)=NO       3.02592    1.128170    0.907410   1.4817   80.30 -0.2427  0.0029  0.2456  1303.1957  0.157866 -419.127647 -419.118521 -419.117577 -419.161710  34.296 -1764.545268 -1775.704888 -1786.373796 -1636.048995
22728    gdb_22729               CC1C(CC11CO1)=NO       3.03071    1.133280    0.906720   1.4117   76.45 -0.2482 -0.0014  0.2468  1284.5910  0.145054 -439.010910 -439.001875 -439.000931 -439.044874  33.590 -1703.562688 -1713.890859 -1723.966771 -1581.741856
22729    gdb_22730               ON=C1CC2(CC2)C1O       3.03432    1.150850    0.934270   1.5225   77.20 -0.2490 -0.0046  0.2443  1264.8227  0.145977 -439.009978 -439.001057 -439.000113 -439.043686  33.732 -1702.977850 -1713.377556 -1723.453469 -1580.996375
22730    gdb_22731               ON=C1CC2(CN2)C1O       3.18216    1.122250    0.920830   2.1462   73.71 -0.2473 -0.0107  0.2366  1257.4526  0.134319 -455.045430 -455.036545 -455.035601 -455.079514  32.955 -1576.620128 -1586.153244 -1595.636160 -1461.251970
22731    gdb_22732               ON=C1CC2(CO2)C1O       3.21864    1.160710    0.945910   2.2425   69.81 -0.2550 -0.0117  0.2434  1213.5186  0.121852 -474.932084 -474.923458 -474.922514 -474.965574  32.041 -1517.765431 -1526.572520 -1535.462440 -1408.762098
22732    gdb_22733               CC1CC2(CC2)C1=NO       2.33746    1.401390    0.994730   0.7992   84.29 -0.2286  0.0061  0.2347  1250.3687  0.169495 -403.088851 -403.079549 -403.078604 -403.123052  35.116 -1888.804600 -1900.742959 -1912.004235 -1754.017549
22733    gdb_22734               CC1CC2(CN2)C1=NO       2.39741    1.389110    0.987020   2.0802   80.96 -0.2337 -0.0028  0.2309  1234.6904  0.158168 -419.126771 -419.117642 -419.116698 -419.160914  34.168 -1763.995570 -1775.153308 -1785.822216 -1635.549498
22734    gdb_22735               CC1CC2(CO2)C1=NO       2.41401    1.398040    0.987520   1.9047   77.13 -0.2463 -0.0145  0.2319  1214.8538  0.145464 -439.009616 -439.000621 -438.999677 -439.043612  33.378 -1702.750692 -1713.103963 -1723.179875 -1580.949940
22735    gdb_22736               CC1NC2(CC2)C1=NO       2.37684    1.411610    0.999960   1.0612   80.98 -0.2162  0.0024  0.2187  1227.5867  0.157940 -419.127586 -419.118439 -419.117495 -419.161412  34.570 -1764.506990 -1775.653432 -1786.322340 -1635.861997
22736    gdb_22737               CC1OC2(CC2)C1=NO       2.39435    1.426300    1.013170   0.8909   77.44 -0.2270 -0.0024  0.2246  1203.1737  0.145108 -439.009781 -439.000750 -438.999806 -439.043490  33.772 -1702.854231 -1713.184911 -1723.260823 -1580.873384
22737    gdb_22738               ON=C1C(O)CC11CC1       2.55665    1.376760    0.997550   1.1206   77.02 -0.2414 -0.0067  0.2346  1198.9923  0.146082 -439.012124 -439.003213 -439.002269 -439.045772  33.715 -1704.324484 -1714.730466 -1724.806378 -1582.305359
22738    gdb_22739               ON=C1C(O)CC11CN1       2.51996    1.399160    1.000560   1.7856   73.68 -0.2404 -0.0202  0.2202  1174.7798  0.134844 -455.052516 -455.043726 -455.042782 -455.086224  32.788 -1581.066656 -1590.659386 -1600.142302 -1465.462556
22739    gdb_22740               ON=C1C(O)CC11CO1       2.58195    1.383930    0.996640   1.2903   69.77 -0.2574 -0.0290  0.2283  1160.9565  0.121901 -474.931758 -474.923089 -474.922145 -474.965425  32.054 -1517.560863 -1526.340969 -1535.230889 -1408.668599
22740    gdb_22741              C1CC12CC(=NO)C=C2       4.97252    0.961650    0.865310   1.4980   86.98 -0.2102 -0.0253  0.1849  1337.2153  0.147767 -401.913818 -401.905614 -401.904670 -401.946957  31.808 -1779.312437 -1790.162695 -1800.238607 -1657.229934
22741    gdb_22742              ON=C1CC2(CN2)C=C1       5.05722    0.966690    0.868090   1.0899   82.60 -0.2187 -0.0323  0.1863  1308.8132  0.136604 -417.953810 -417.945808 -417.944864 -417.986581  30.849 -1655.803606 -1665.891440 -1675.374356 -1539.867553
22742    gdb_22743              ON=C1CC2(CO2)C=C1       5.19525    0.966950    0.866850   1.5473   78.96 -0.2274 -0.0405  0.1869  1289.4018  0.123807 -437.837399 -437.829515 -437.828571 -437.870094  30.102 -1595.025594 -1604.298922 -1613.188842 -1485.779415
22743    gdb_22744               C1CC2(CC2)CC1=NO       4.09632    0.989330    0.897330   0.8454   82.76 -0.2372  0.0127  0.2499  1341.7365  0.171108 -403.114716 -403.106171 -403.105227 -403.148004  33.417 -1905.035120 -1917.448503 -1928.710407 -1769.675154
22744    gdb_22745               ON=C1CCC2(CO2)C1       4.31030    0.995640    0.898060   1.8526   75.51 -0.2419  0.0051  0.2469  1297.5272  0.146994 -439.039843 -439.031517 -439.030572 -439.073134  31.827 -1721.718406 -1732.491481 -1742.566765 -1599.475260
22745    gdb_22746               C1CC12CC(=NO)CO2       4.43713    1.010090    0.921540   0.8673   75.91 -0.2406  0.0031  0.2437  1283.5621  0.146866 -439.032447 -439.024135 -439.023191 -439.065501  31.988 -1717.077350 -1727.859209 -1737.935121 -1594.685484
22746    gdb_22747               CC1(C)C2CC2C1=NO       2.30488    1.560580    1.244790   1.0552   82.54 -0.2308  0.0146  0.2455  1110.5946  0.169259 -403.084652 -403.075477 -403.074532 -403.117782  35.630 -1886.169690 -1898.187742 -1909.449019 -1750.710577
22747    gdb_22748               CC1(C)C2NC2C1=NO       2.26843    1.481930    1.159340   2.0074   80.07 -0.2309  0.0071  0.2380  1148.0045  0.157538 -419.119384 -419.110254 -419.109310 -419.152659  34.935 -1759.360161 -1770.517271 -1781.186179 -1630.369411
22748    gdb_22749               CC1(C)C2OC2C1=NO       2.29532    1.482560    1.164540   1.7656   75.89 -0.2490 -0.0042  0.2448  1129.0041  0.144762 -439.001539 -438.992492 -438.991547 -439.034812  34.182 -1697.682301 -1708.002942 -1718.078226 -1575.427860
22749    gdb_22750               CC1(C)N2CC2C1=NO       2.34967    1.465730    1.164930   0.8134   80.24 -0.2321  0.0032  0.2354  1142.9594  0.157304 -419.123438 -419.114286 -419.113342 -419.156769  34.865 -1761.904082 -1773.047387 -1783.716295 -1632.948473
22750    gdb_22751               CC1(O)C2CC2C1=NO       2.44699    1.590640    1.258840   0.7626   75.32 -0.2360  0.0058  0.2418  1058.5063  0.145828 -439.011703 -439.002948 -439.002004 -439.044448  34.179 -1704.060303 -1714.564176 -1724.640088 -1581.474537
22751    gdb_22752               CC1(O)C2NC2C1=NO       2.47356    1.593360    1.262860   0.9348   71.86 -0.2361 -0.0011  0.2350  1038.0185  0.134157 -455.046487 -455.037819 -455.036875 -455.079213  33.504 -1577.283405 -1586.952691 -1596.435607 -1461.063090
22752    gdb_22753               CC1(O)C2OC2C1=NO       2.35430    1.492420    1.168850   1.3620   68.80 -0.2541 -0.0117  0.2424  1086.4021  0.120876 -474.926346 -474.917444 -474.916500 -474.959612  33.138 -1514.164784 -1522.798681 -1531.688601 -1405.020889
22753    gdb_22754                CC1C(CC1=NO)C#C       3.01750    1.011700    0.802360   0.3193   83.67 -0.2464  0.0041  0.2505  1407.3455  0.144716 -401.867289 -401.857726 -401.856782 -401.901844  35.351 -1750.115071 -1760.112544 -1770.188456 -1628.921120
22754    gdb_22755                CC1C(CC1=NO)C#N       3.00450    1.016730    0.805600   3.6439   78.14 -0.2605 -0.0117  0.2487  1376.4584  0.134566 -417.974775 -417.965608 -417.964664 -418.009146  33.157 -1668.959332 -1678.316119 -1687.799035 -1554.027294
22755    gdb_22756                ON=C1CC(C#C)C1O       2.59506    1.172590    1.026990   1.5065   75.01 -0.2518 -0.0079  0.2440  1204.9192  0.121554 -437.789670 -437.780570 -437.779626 -437.823736  33.696 -1565.075217 -1573.585494 -1582.475414 -1456.689352
22756    gdb_22757                ON=C1CC(C#N)C1O       2.61606    1.177930    1.024230   3.4818   69.92 -0.2673 -0.0251  0.2422  1181.7944  0.111321 -453.896183 -453.887444 -453.886500 -453.930101  31.591 -1483.308912 -1491.156539 -1499.453463 -1381.207550
22757    gdb_22758                CC1C(CC1=NO)C=O       3.13330    0.946220    0.763560   2.1479   78.37 -0.2504 -0.0300  0.2204  1445.7208  0.144641 -439.044651 -439.035074 -439.034130 -439.079946  34.145 -1724.735469 -1734.723530 -1744.799442 -1603.749852
22758    gdb_22759                CC1N(CC1=NO)C=O       2.83253    1.065150    0.807000   3.6250   75.66 -0.2496 -0.0170  0.2327  1369.1135  0.134035 -455.109512 -455.100232 -455.099287 -455.144156  32.873 -1616.832159 -1626.117410 -1635.599698 -1501.815407
22759    gdb_22760                ON=C1CC(C=O)C1O       2.77416    1.077210    0.917330   3.2402   70.01 -0.2490 -0.0300  0.2189  1267.9029  0.121313 -474.964781 -474.955535 -474.954591 -474.999543  32.797 -1538.283093 -1546.701126 -1555.591046 -1430.077951
22760    gdb_22761                CC1CC(C#C)C1=NO       2.04701    1.440540    0.978820   0.8857   81.99 -0.2463  0.0000  0.2464  1250.3900  0.144840 -401.863108 -401.853545 -401.852601 -401.897896  35.239 -1747.491456 -1757.488929 -1767.564841 -1626.443715
22761    gdb_22762                CC1CC(C#N)C1=NO       2.07480    1.451300    0.989700   4.0671   76.83 -0.2637 -0.0181  0.2456  1218.3194  0.134642 -417.971095 -417.961920 -417.960976 -418.005662  33.068 -1666.650099 -1676.001865 -1685.484781 -1551.841052
22762    gdb_22763                CC1NC(C#C)C1=NO       1.99836    1.487310    0.990120   1.2697   78.74 -0.2392 -0.0040  0.2353  1225.4850  0.133362 -417.900089 -417.890686 -417.889742 -417.934478  34.562 -1622.093195 -1631.301889 -1640.784805 -1507.172452
22763    gdb_22764                CC1NC(C#N)C1=NO       2.02108    1.499460    1.001170   4.5968   73.56 -0.2582 -0.0222  0.2360  1194.0464  0.123099 -434.006831 -433.997806 -433.996862 -434.040981  32.469 -1540.470589 -1549.027302 -1557.917222 -1431.777245
22764    gdb_22765                CC1OC(C#C)C1=NO       1.82713    1.629450    1.044630   1.3606   74.77 -0.2557 -0.0102  0.2454  1178.5418  0.120798 -437.781682 -437.772419 -437.771475 -437.816036  33.558 -1560.062675 -1568.470668 -1577.360588 -1451.857533
22765    gdb_22766                CC1OC(C#N)C1=NO       1.85410    1.636750    1.054370   3.9894   69.69 -0.2755 -0.0300  0.2455  1149.4993  0.110436 -453.886208 -453.877301 -453.876357 -453.920367  31.518 -1477.049509 -1484.791716 -1493.088640 -1375.099377
22766    gdb_22767                ON=C1C(O)CC1C#C       2.51480    1.265620    0.941510   0.8966   74.67 -0.2545 -0.0122  0.2423  1228.0084  0.121514 -437.786699 -437.777583 -437.776638 -437.820683  33.807 -1563.210888 -1571.711125 -1580.600417 -1454.773567
22767    gdb_22768                ON=C1C(O)CC1C#N       2.48984    1.280940    0.949420   4.0419   69.55 -0.2747 -0.0304  0.2442  1197.5096  0.111274 -453.893169 -453.884415 -453.883471 -453.927023  31.673 -1481.417600 -1489.255815 -1497.552739 -1379.276077
22768    gdb_22769                CC1CC(C=O)C1=NO       1.76734    1.625140    1.021680   2.2231   76.64 -0.2450 -0.0271  0.2180  1215.4439  0.145005 -439.045279 -439.035791 -439.034847 -439.080681  33.889 -1725.129545 -1735.173454 -1745.249366 -1604.211071
22769    gdb_22770                CC1NC(C=O)C1=NO       2.16400    1.380350    0.935990   2.9809   73.80 -0.2385 -0.0330  0.2055  1248.3252  0.133408 -455.081614 -455.072215 -455.071270 -455.116461  33.428 -1599.325913 -1608.536490 -1618.018779 -1484.436545
22770    gdb_22771                CC1OC(C=O)C1=NO       1.90760    1.604950    1.082470   2.9397   69.77 -0.2477 -0.0389  0.2088  1144.5099  0.120777 -474.961619 -474.952417 -474.951472 -474.996231  32.333 -1536.298909 -1544.744553 -1553.633845 -1427.999641
22771    gdb_22772                ON=C1C(O)CC1C=O       2.46671    1.256650    0.980720   3.1285   69.63 -0.2502 -0.0327  0.2175  1201.5378  0.121476 -474.966723 -474.957611 -474.956667 -475.001285  32.548 -1539.501715 -1548.003835 -1556.893755 -1431.171071
22772    gdb_22773                 CC1C(CO)CC1=NO       2.33582    1.098760    0.852180   1.5485   79.44 -0.2390  0.0107  0.2496  1398.2541  0.168786 -440.227930 -440.217929 -440.216985 -440.263084  36.538 -1839.402071 -1850.901174 -1862.163078 -1704.957013
22773    gdb_22774                 CCC1CC(=NO)C1C       2.35318    1.071280    0.836810   0.9438   86.61 -0.2385  0.0111  0.2496  1472.2148  0.192165 -404.307592 -404.297343 -404.296399 -404.343035  37.841 -2025.723926 -2038.845139 -2051.293036 -1878.345280
22774    gdb_22775                 CCC1CC(=NO)C1O       2.30318    1.117550    0.882470   1.3831   79.32 -0.2465 -0.0016  0.2449  1390.1762  0.168805 -440.232481 -440.222511 -440.221567 -440.267625  36.485 -1842.257865 -1853.776420 -1865.038324 -1707.806532
22775    gdb_22776                 CCN1CC(=NO)C1C       2.68983    1.010570    0.776650   0.8077   84.97 -0.2191  0.0072  0.2263  1511.2781  0.180065 -420.345772 -420.335612 -420.334668 -420.381003  37.021 -1901.078049 -1913.365930 -1925.220830 -1759.943744
22776    gdb_22777                 COC1CC(=NO)C1C       3.00474    0.996520    0.804020   1.3156   80.55 -0.2413  0.0059  0.2472  1448.9517  0.168145 -440.223921 -440.213854 -440.212910 -440.259389  36.224 -1836.886388 -1848.344075 -1859.605979 -1702.638367
22777    gdb_22778                 COC1CC(=NO)C1O       3.33396    1.016460    0.874050   1.5519   73.31 -0.2455 -0.0075  0.2379  1344.1295  0.145082 -476.147460 -476.137898 -476.136954 -476.182516  34.608 -1652.573189 -1662.570035 -1672.645947 -1531.181573
22778    gdb_22779                 OCC1CC(=NO)C1O       2.31148    1.146890    0.900650   1.3467   72.12 -0.2488 -0.0034  0.2454  1315.0873  0.145227 -476.152840 -476.142985 -476.142041 -476.188026  35.292 -1655.949188 -1665.762174 -1675.838086 -1534.639148
22779    gdb_22780                 CC1CC(CO)C1=NO       2.10501    1.357560    0.918050   2.1423   78.96 -0.2477 -0.0037  0.2441  1309.8230  0.169543 -440.233894 -440.224173 -440.223229 -440.268783  35.930 -1843.144535 -1854.819340 -1866.081244 -1708.533187
22780    gdb_22781                 CC1NC(CO)C1=NO       2.59000    1.105930    0.874960   2.2657   75.92 -0.2391 -0.0041  0.2349  1349.8892  0.158158 -456.273137 -456.263473 -456.262529 -456.308098  35.266 -1719.165700 -1729.987092 -1740.656000 -1590.976906
22781    gdb_22782                 CC1OC(CO)C1=NO       2.65320    1.113210    0.889060   2.3021   72.22 -0.2489 -0.0090  0.2399  1320.9500  0.145347 -476.154809 -476.145244 -476.144300 -476.189562  34.531 -1657.184753 -1667.179716 -1677.255628 -1535.603002
22782    gdb_22783                 CCC1CC(C)C1=NO       2.12417    1.271890    0.884700   0.6600   86.27 -0.2410  0.0072  0.2481  1402.6293  0.192352 -404.309544 -404.299307 -404.298363 -404.345119  37.767 -2026.948824 -2040.077567 -2052.525463 -1879.653009
22783    gdb_22784                 CCC1CC(O)C1=NO       2.31361    1.255750    0.883280   1.0673   78.86 -0.2492 -0.0044  0.2448  1349.6056  0.168996 -440.233933 -440.224088 -440.223143 -440.268787  36.375 -1843.169008 -1854.766002 -1866.027278 -1708.535697
22784    gdb_22785                 CCC1NC(C)C1=NO       2.54092    1.084980    0.842610   0.9868   83.52 -0.2283  0.0038  0.2321  1444.4690  0.180873 -420.350898 -420.340750 -420.339806 -420.386172  37.165 -1904.294660 -1916.590071 -1928.444971 -1763.187338
22785    gdb_22786                 CCC1OC(C)C1=NO       2.58696    1.102510    0.872810   1.0003   79.69 -0.2442 -0.0009  0.2433  1398.0515  0.168178 -440.233791 -440.223729 -440.222785 -440.269101  36.273 -1843.079902 -1854.540726 -1865.802630 -1708.732735
22786    gdb_22787                 COC1CC(C)C1=NO       2.29450    1.321080    0.907000   0.8903   80.24 -0.2407  0.0013  0.2420  1329.6883  0.168462 -440.221718 -440.211730 -440.210786 -440.256763  36.184 -1835.503986 -1847.011246 -1858.273150 -1700.990529
22787    gdb_22788                 COC1CC(O)C1=NO       2.01625    1.417960    1.067460   2.0315   73.22 -0.2467 -0.0172  0.2295  1202.7730  0.145295 -476.142180 -476.132668 -476.131724 -476.176858  34.474 -1649.259942 -1659.288163 -1669.364075 -1527.631127
22788    gdb_22789                 OCC1CC(O)C1=NO       2.25864    1.346120    0.920880   1.3434   71.63 -0.2528 -0.0152  0.2376  1255.0243  0.146057 -476.157561 -476.148163 -476.147219 -476.191961  34.648 -1658.911658 -1669.011415 -1679.087327 -1537.108396
22789    gdb_22790                 ON=C1CN=CNC1=N       2.86299    1.515890    1.055040   2.2962   74.10 -0.2427 -0.0441  0.1986  1079.3003  0.114306 -450.093741 -450.085941 -450.084997 -450.126349  29.352 -1446.403225 -1454.839456 -1463.136380 -1343.119636
22790    gdb_22791               C1C=CCC(=O)C1=NO       2.69575    1.471450    1.062970   2.5954   74.61 -0.2384 -0.0524  0.1860  1114.2048  0.123764 -437.865813 -437.857619 -437.856675 -437.899215  30.447 -1612.855635 -1621.934435 -1630.824355 -1504.053104
22791    gdb_22792               C1C=CNC(=O)C1=NO       2.85655    1.513830    1.047280   2.9068   72.93 -0.2217 -0.0461  0.1756  1087.2216  0.113553 -453.940463 -453.932634 -453.931690 -453.973074  29.603 -1511.095010 -1519.513671 -1527.810595 -1408.173494
22792    gdb_22793             C1C(=NO)C(=O)NC=N1       2.93359    1.518360    1.049640   1.0230   68.98 -0.2546 -0.0605  0.1941  1062.5078  0.102279 -469.997490 -469.989874 -469.988930 -470.029976  28.244 -1398.275795 -1405.938935 -1413.642863 -1301.653214
22793    gdb_22794                 ON=C1C=CCOC1=N       3.04870    1.471870    1.001340   2.7162   77.71 -0.2331 -0.0512  0.1819  1111.9667  0.113205 -453.910064 -453.902209 -453.901265 -453.943325  29.063 -1492.019364 -1500.421710 -1508.718634 -1389.505729
22794    gdb_22795             C1CC(=O)C(=NO)C=C1       2.55581    1.488320    0.969570   3.2628   78.75 -0.2386 -0.0636  0.1750  1164.5755  0.124817 -437.877781 -437.869841 -437.868897 -437.910587  29.952 -1620.365662 -1629.603850 -1638.493770 -1511.189137
22795    gdb_22796             C1CC(=NO)C(=O)C=C1       2.76891    1.476270    1.030740   3.5340   77.23 -0.2335 -0.0683  0.1653  1123.8158  0.124875 -437.872735 -437.864842 -437.863898 -437.905410  29.894 -1617.199252 -1626.466932 -1635.356852 -1507.940523
22796    gdb_22797             C1C(=NO)C(=O)C=CN1       2.85953    1.489980    1.033670   5.1818   75.25 -0.2197 -0.0528  0.1669  1095.3314  0.113818 -453.925005 -453.917160 -453.916216 -453.957494  29.588 -1501.394976 -1509.803597 -1518.100521 -1398.396904
22797    gdb_22798             C1C=CC(=NO)C(=O)N1       2.60018    1.533860    0.970500   4.2345   76.14 -0.2382 -0.0528  0.1854  1137.3673  0.114005 -453.945884 -453.938045 -453.937101 -453.978601  29.286 -1514.496737 -1522.909122 -1531.206046 -1411.641736
22798    gdb_22799             C1C=CC(=NO)C(=O)O1       3.09962    1.481210    1.008500   3.8864   73.09 -0.2426 -0.0627  0.1799  1090.5684  0.100988 -473.811921 -473.804198 -473.803253 -473.844985  28.205 -1442.704687 -1450.301311 -1458.004611 -1346.804996
22799    gdb_22800                  ON=C1CCCOC1=N       2.75283    1.453850    1.015210   3.0210   75.08 -0.2465 -0.0335  0.2130  1147.8429  0.137022 -455.112187 -455.104055 -455.103111 -455.145373  30.683 -1618.510746 -1628.516377 -1637.999293 -1502.579086
22800    gdb_22801                  ON=C1COCOC1=N       2.72697    1.504180    1.088820   2.1054   67.09 -0.2565 -0.0456  0.2108  1071.1745  0.113070 -491.031890 -491.023938 -491.022994 -491.065087  29.089 -1431.790423 -1440.131272 -1448.428196 -1328.980603
22801    gdb_22802              C1CCC(=O)C(=NO)C1       2.61200    1.410830    1.024380   2.9447   76.53 -0.2347 -0.0461  0.1886  1175.2905  0.148076 -439.075507 -439.067111 -439.066167 -439.108784  31.778 -1744.097887 -1754.827036 -1764.902948 -1621.845956
22802    gdb_22803              C1CC(=NO)C(=O)NC1       2.79893    1.427190    0.995800   3.7443   74.49 -0.2332 -0.0342  0.1990  1159.5505  0.137763 -455.142377 -455.134218 -455.133274 -455.175484  30.806 -1637.455243 -1647.443931 -1656.926847 -1521.474009
22803    gdb_22804              C1CC(=NO)C(=O)OC1       2.85805    1.448490    1.005250   4.1896   70.40 -0.2521 -0.0520  0.2001  1133.5698  0.124842 -475.013344 -475.005331 -475.004386 -475.046620  29.750 -1568.756812 -1577.948564 -1586.837857 -1459.619192
22804    gdb_22805                C1CNCC(=NO)C1=O       2.64850    1.424470    1.030920   2.4528   73.73 -0.2347 -0.0499  0.1848  1146.9525  0.136938 -455.111693 -455.103420 -455.102476 -455.144885  31.104 -1618.200756 -1628.117909 -1637.600825 -1502.272861
22805    gdb_22806                C1CNCC(=O)C1=NO       2.77385    1.408490    1.002360   3.1730   73.56 -0.2273 -0.0558  0.1714  1157.6001  0.136786 -455.109686 -455.101452 -455.100508 -455.142888  31.000 -1616.941346 -1626.882971 -1636.365887 -1501.019726
22806    gdb_22807                C1COCC(=NO)C1=O       2.77110    1.422500    1.011600   1.4400   70.01 -0.2422 -0.0607  0.1815  1134.4662  0.124192 -474.988407 -474.980306 -474.979362 -475.021538  30.073 -1553.108620 -1562.245151 -1571.135071 -1443.880011
22807    gdb_22808                C1COCC(=O)C1=NO       2.86752    1.398920    0.990210   2.5919   70.11 -0.2339 -0.0676  0.1663  1142.9135  0.124061 -474.987394 -474.979280 -474.978336 -475.020656  30.115 -1552.472954 -1561.601327 -1570.491247 -1443.326548
22808    gdb_22809              C1C(=NO)C(=O)OCO1       2.99648    1.467090    1.014360   3.3154   62.94 -0.2626 -0.0642  0.1984  1084.1505  0.101136 -510.932554 -510.924859 -510.923915 -510.965537  27.964 -1381.727127 -1389.340694 -1397.044622 -1285.520585
22809    gdb_22810                  CC1=CCCCC1=NO       2.64785    1.385930    0.961130   0.8177   87.60 -0.2187 -0.0211  0.1976  1247.3091  0.171842 -403.137444 -403.128748 -403.127804 -403.170584  33.876 -1919.297145 -1931.615774 -1942.877678 -1783.844307
22810    gdb_22811                  CC1=CCOCC1=NO       2.27639    1.554990    0.952570   1.1495   80.89 -0.2259 -0.0278  0.1981  1211.6549  0.147384 -439.056743 -439.048095 -439.047151 -439.089952  32.558 -1732.323308 -1742.894325 -1752.970237 -1610.028707
22811    gdb_22812                  CC1=CNCCC1=NO       2.72474    1.398270    0.965040   2.3908   85.59 -0.1831 -0.0062  0.1769  1216.2375  0.160729 -419.187526 -419.178835 -419.177891 -419.220546  33.635 -1802.119879 -1813.552466 -1824.221374 -1672.969114
22812    gdb_22813              C1CC(=NO)C(=NC1)N       2.73430    1.443320    1.001910   1.5908   79.68 -0.2193 -0.0313  0.1879  1172.2736  0.149509 -435.248694 -435.240343 -435.239398 -435.281478  32.677 -1691.899178 -1702.655938 -1712.731222 -1568.977695
22813    gdb_22814                  CC1C=CCCC1=NO       2.25272    1.455990    1.025100   0.6490   84.22 -0.2381  0.0144  0.2525  1221.5689  0.171494 -403.131187 -403.122325 -403.121381 -403.164670  34.063 -1915.370821 -1927.585284 -1938.847188 -1780.133219
22814    gdb_22815                  CC1N=COCC1=NO       2.45827    1.466680    1.059810   1.6957   73.03 -0.2486 -0.0081  0.2405  1138.7196  0.136058 -455.112891 -455.104293 -455.103349 -455.146597  31.501 -1618.952512 -1628.665724 -1638.148640 -1503.347157
22815    gdb_22816                  ON=C1CCC=CC1O       2.75505    1.438450    1.012770   1.4136   76.51 -0.2454 -0.0016  0.2437  1160.2404  0.148119 -439.053889 -439.045569 -439.044624 -439.086900  32.364 -1730.532398 -1741.309237 -1751.384522 -1608.113549
22816    gdb_22817                  CC1CC=CCC1=NO       2.19273    1.539790    0.964260   0.4820   83.71 -0.2392  0.0148  0.2540  1240.8626  0.171137 -403.132994 -403.124149 -403.123205 -403.166406  34.114 -1916.504730 -1928.729860 -1939.991764 -1781.222575
22817    gdb_22818                  CC1OC=NCC1=NO       2.60896    1.408640    1.085860   1.7850   72.50 -0.2490 -0.0052  0.2439  1128.7952  0.136043 -455.116237 -455.107755 -455.106811 -455.149530  31.468 -1621.052157 -1630.838160 -1640.321076 -1505.187641
22818    gdb_22819                  ON=C1CC=CCC1O       2.58253    1.356120    1.072060   0.9159   76.73 -0.2400  0.0035  0.2435  1160.9791  0.147819 -439.056820 -439.048268 -439.047324 -439.090080  32.708 -1732.371626 -1743.002884 -1753.078796 -1610.109028
22819    gdb_22820                  CC1CCC=CC1=NO       2.57693    1.336760    1.029670   1.1033   86.76 -0.2217 -0.0277  0.1941  1222.1876  0.171871 -403.137542 -403.128817 -403.127872 -403.170650  33.849 -1919.358641 -1931.659072 -1942.920349 -1783.885723
22820    gdb_22821                  CC1CNC=CC1=NO       2.67289    1.348180    1.042700   2.7493   84.32 -0.1882 -0.0090  0.1792  1187.2357  0.160773 -419.189544 -419.180852 -419.179908 -419.222499  33.563 -1803.386192 -1814.818151 -1825.487059 -1674.194640
22821    gdb_22822                  CC1OCC=CC1=NO       2.71654    1.356420    1.050660   1.4164   79.86 -0.2298 -0.0352  0.1945  1168.5442  0.147498 -439.053444 -439.044923 -439.043979 -439.086425  32.481 -1730.253156 -1740.903866 -1750.979778 -1607.815482
22822    gdb_22823                  ON=C1C=CCCC1O       2.37583    1.499360    0.956330   1.7292   79.95 -0.2339 -0.0369  0.1970  1201.5688  0.148343 -439.065791 -439.057413 -439.056469 -439.098547  32.453 -1738.001010 -1748.741454 -1758.817366 -1615.422147
22823    gdb_22824                  ON=C1C=CNCC1O       2.46260    1.506740    0.965890   2.4993   77.54 -0.1976 -0.0179  0.1798  1167.5532  0.137318 -455.117437 -455.109112 -455.108168 -455.150034  32.168 -1621.805168 -1631.689690 -1641.172606 -1505.503905
22824    gdb_22825                   CC1CCCCC1=NO       2.08841    1.495910    0.945280   0.7938   85.60 -0.2374  0.0165  0.2540  1296.1256  0.195285 -404.340804 -404.331713 -404.330769 -404.374307  35.527 -2046.564755 -2060.412624 -2072.860520 -1897.968741
22825    gdb_22826                   CC1CCOCC1=NO       2.14948    1.527180    0.951500   1.2730   78.85 -0.2441  0.0057  0.2499  1248.1888  0.171267 -440.254072 -440.245208 -440.244264 -440.287466  33.951 -1855.806412 -1868.018992 -1879.280896 -1720.256938
22826    gdb_22827                   CC1COCCC1=NO       2.19246    1.498330    0.956620   0.6035   78.63 -0.2374  0.0091  0.2464  1241.7441  0.171459 -440.257772 -440.248932 -440.247988 -440.291111  33.907 -1858.128195 -1870.355835 -1881.617739 -1722.544208
22827    gdb_22828                   CC1OCCCC1=NO       2.23153    1.502470    0.959520   1.2545   79.04 -0.2442  0.0076  0.2518  1242.5238  0.171159 -440.258887 -440.250028 -440.249084 -440.292277  34.027 -1858.827868 -1871.043585 -1882.305489 -1723.275883
22828    gdb_22829                   CC1OCOCC1=NO       2.28907    1.541680    0.971260   1.5737   71.59 -0.2533 -0.0037  0.2496  1191.3347  0.147363 -476.178267 -476.169672 -476.168728 -476.211534  32.293 -1671.904859 -1682.508506 -1692.584418 -1549.390630
22829    gdb_22830                   ON=C1CCCCC1O       2.17036    1.497980    0.956750   1.8604   78.42 -0.2467  0.0045  0.2511  1241.4322  0.171859 -440.268482 -440.259696 -440.258752 -440.301703  34.150 -1864.848816 -1877.110342 -1888.372246 -1729.190783
22830    gdb_22831                   ON=C1COCCC1O       2.22599    1.535940    0.966510   1.0443   71.75 -0.2520 -0.0061  0.2458  1191.4053  0.147780 -476.180574 -476.172005 -476.171061 -476.213677  32.602 -1673.352522 -1683.972485 -1694.048397 -1550.735381
22831    gdb_22832                   ON=C1CCOCC1O       2.26650    1.511810    0.975390   2.2178   71.49 -0.2430 -0.0029  0.2401  1183.1980  0.148040 -476.183804 -476.175297 -476.174353 -476.216799  32.513 -1675.379377 -1686.038244 -1696.114156 -1552.694464
22832    gdb_22833               C1CC=CC(=NO)C=C1       3.25962    1.202160    0.905200   1.0218   89.08 -0.2154 -0.0420  0.1734  1266.4337  0.149384 -401.925554 -401.917466 -401.916522 -401.958435  31.264 -1786.676883 -1797.599932 -1807.675844 -1664.432482
22833    gdb_22834               C1C=CC(=NO)C=CN1       3.35956    1.212410    0.910830   2.7362   86.80 -0.1895 -0.0287  0.1608  1236.1704  0.138318 -417.975294 -417.967224 -417.966280 -418.008041  30.981 -1669.285009 -1679.330173 -1688.813089 -1553.333896
22834    gdb_22835                 C1C=CC=CCC1=NO       2.78949    1.388650    1.050160   0.5413   83.75 -0.2164 -0.0237  0.1927  1155.4560  0.148836 -401.922008 -401.913925 -401.912981 -401.954735  31.407 -1784.451736 -1795.377923 -1805.453835 -1662.110699
22835    gdb_22836               C1C=CCC(=NO)C=C1       3.07923    1.238450    0.951930   1.1642   85.59 -0.2227 -0.0267  0.1960  1232.5877  0.148500 -401.919109 -401.910816 -401.909872 -401.952482  31.664 -1782.632587 -1793.426997 -1803.502909 -1660.696921
22836    gdb_22837               C1CC(=NO)C=CC=C1       3.21216    1.217590    0.924840   0.7409   89.88 -0.2128 -0.0547  0.1581  1244.7590  0.149406 -401.929289 -401.921252 -401.920308 -401.961997  31.207 -1789.020629 -1799.975681 -1810.051593 -1666.667669
22837    gdb_22838                C1CC(=NO)CCC=C1       2.74680    1.279720    0.971190   0.5239   83.78 -0.2334  0.0134  0.2468  1245.4206  0.172468 -403.124386 -403.115780 -403.114835 -403.158039  33.124 -1911.103132 -1923.478237 -1934.739514 -1775.972207
22838    gdb_22839                  C1CN=COCC1=NO       2.93489    1.306770    0.994170   1.7880   73.71 -0.2433 -0.0128  0.2305  1169.8973  0.136890 -455.100148 -455.091849 -455.090905 -455.133776  30.637 -1610.956165 -1620.857002 -1630.339918 -1495.301864
22839    gdb_22840                C1CC=CCC(=NO)C1       2.74220    1.293090    0.985210   0.7600   83.79 -0.2331  0.0101  0.2432  1237.5600  0.172337 -403.123884 -403.115356 -403.114412 -403.157100  33.170 -1910.788123 -1923.212174 -1934.474078 -1775.382976
22840    gdb_22841                  C1COC=NCC1=NO       3.29529    1.204170    0.931610   1.7584   73.28 -0.2404  0.0051  0.2454  1210.8271  0.136715 -455.104530 -455.096254 -455.095310 -455.137977  30.680 -1613.705909 -1623.621179 -1633.104095 -1497.938029
22841    gdb_22842                  C1C=CCOCC1=NO       2.90062    1.299370    0.967110   1.4173   78.10 -0.2398  0.0009  0.2408  1210.0817  0.148124 -439.035050 -439.026691 -439.025747 -439.068392  31.606 -1718.710755 -1729.463122 -1739.539034 -1596.499613
22842    gdb_22843                C1CCC(=NO)C=CC1       2.94441    1.183850    0.895650   1.0474   87.67 -0.2241 -0.0263  0.1978  1315.1265  0.172801 -403.128680 -403.120222 -403.119278 -403.161893  32.890 -1913.797656 -1926.265632 -1937.527536 -1778.390626
22843    gdb_22844                C1CC(=NO)C=CNC1       3.16535    1.169290    0.888290   3.1658   86.95 -0.1842 -0.0057  0.1786  1292.9153  0.161857 -419.182331 -419.173877 -419.172933 -419.215394  32.690 -1798.859970 -1810.441276 -1821.110184 -1669.736188
22844    gdb_22845                  C1COCC=CC1=NO       3.26179    1.167850    0.896010   0.8461   81.45 -0.2273 -0.0345  0.1929  1266.8948  0.148583 -439.045560 -439.037336 -439.036392 -439.078588  31.396 -1725.305875 -1736.142955 -1746.218868 -1602.897694
22845    gdb_22846                C1COCC(=NO)C=C1       3.13468    1.206220    0.911150   1.5017   81.17 -0.2312 -0.0349  0.1963  1257.8877  0.148873 -439.044798 -439.036642 -439.035698 -439.077703  31.241 -1724.827713 -1735.707464 -1745.783376 -1602.342349
22846    gdb_22847                 C1CCCC(=NO)CC1       2.71864    1.210470    0.924460   0.8714   85.11 -0.2364  0.0172  0.2536  1319.7738  0.196199 -404.329909 -404.320943 -404.319998 -404.363817  34.690 -2039.728045 -2053.654352 -2066.101620 -1891.386172
22847    gdb_22848                 C1CCOCC(=NO)C1       3.09331    1.165440    0.912110   1.1884   78.79 -0.2443  0.0085  0.2528  1293.1674  0.172092 -440.245910 -440.237240 -440.236296 -440.279414  33.149 -1850.684683 -1863.019000 -1874.280904 -1715.204235
22848    gdb_22849                 C1CC(=NO)CCOC1       3.06276    1.161110    0.917010   0.8884   78.79 -0.2405  0.0128  0.2533  1286.1898  0.172152 -440.250141 -440.241505 -440.240561 -440.283499  33.141 -1853.339674 -1865.695326 -1876.957230 -1717.767609
22849    gdb_22850                   C1COCOCC1=NO       3.19383    1.218000    0.947610   0.4353   72.24 -0.2468  0.0006  0.2474  1216.6614  0.148436 -476.173199 -476.164912 -476.163968 -476.206186  31.418 -1668.724644 -1679.521563 -1689.597475 -1546.034711
22850    gdb_22851                 C1COCC(=NO)CO1       3.04277    1.248330    0.951870   1.7812   72.64 -0.2479 -0.0045  0.2434  1217.3205  0.148116 -476.157605 -476.149229 -476.148284 -476.190878  31.473 -1658.939268 -1669.680340 -1679.755624 -1536.428804
22851    gdb_22852              CC1=C(C(=NO)CC1)C       2.66032    1.326680    0.904850   1.4145   89.56 -0.2064 -0.0144  0.1919  1299.3064  0.169749 -403.144019 -403.134287 -403.133343 -403.179522  35.668 -1923.423017 -1935.091546 -1946.353450 -1789.452983
22852    gdb_22853              CC1=C(C)C(CN1)=NO       2.96231    1.225110    0.882060   2.2519   87.05 -0.1793 -0.0019  0.1773  1310.2734  0.158339 -419.197326 -419.187735 -419.186791 -419.231446  35.367 -1808.269467 -1819.137296 -1829.806204 -1679.808963
22853    gdb_22854                CC1=C(CCC1=NO)N       2.68394    1.349280    0.915260   3.1384   86.80 -0.1812  0.0067  0.1880  1258.6955  0.159100 -419.199131 -419.189554 -419.188610 -419.233820  35.566 -1809.402121 -1820.278735 -1830.947643 -1681.298669
22854    gdb_22855               CC1=CCC(=O)C1=NO       2.20016    1.727640    0.979380   2.6931   78.87 -0.2331 -0.0682  0.1649  1156.3556  0.123132 -437.880871 -437.872381 -437.871437 -437.914024  31.441 -1622.304665 -1631.197723 -1640.087643 -1513.345885
22855    gdb_22856               CC1=CCC(=NO)C1=O       3.03420    1.348200    0.944250   2.9554   78.20 -0.2311 -0.0688  0.1623  1195.6449  0.123234 -437.881666 -437.873082 -437.872137 -437.915115  31.375 -1622.803535 -1631.637607 -1640.526899 -1514.030497
22856    gdb_22857               CC1=CNC(=N)C1=NO       2.24902    1.744290    0.989020   2.8554   80.67 -0.1950 -0.0517  0.1433  1144.7742  0.124211 -434.046536 -434.037880 -434.036936 -434.079622  32.177 -1565.385834 -1574.174097 -1583.064017 -1456.024820
22857    gdb_22858               CC1=CNC(=O)C1=NO       2.27274    1.739360    0.991310   2.9987   75.01 -0.2088 -0.0659  0.1429  1125.9676  0.112152 -453.949163 -453.940647 -453.939703 -453.982256  31.179 -1516.554339 -1524.541901 -1532.838825 -1413.935282
22858    gdb_22859           C1C(=O)C(=NO)C(=N1)N       2.29391    1.749340    0.999100   3.4281   70.55 -0.2314 -0.0860  0.1454  1094.0943  0.101150 -469.991671 -469.983568 -469.982624 -470.024306  30.193 -1394.624320 -1401.981863 -1409.685791 -1298.095238
22859    gdb_22860           C1C(=NO)C(=O)C(=N1)N       3.16156    1.379800    0.966640   0.4999   70.80 -0.2354 -0.0896  0.1457  1126.0666  0.101199 -469.990723 -469.982557 -469.981613 -470.023434  30.254 -1394.029441 -1401.347451 -1409.051379 -1297.548050
22860    gdb_22861               CC1C(=O)C=CC1=NO       3.22110    1.240100    0.934240   2.8494   78.78 -0.2469 -0.0776  0.1693  1197.9760  0.123703 -437.885573 -437.877155 -437.876211 -437.918804  31.137 -1625.255213 -1634.193451 -1643.083371 -1516.345378
22861    gdb_22862               ON=C1C=CC(=O)C1O       3.33419    1.263240    0.942160   2.8187   72.13 -0.2524 -0.0861  0.1664  1150.2044  0.100138 -473.802402 -473.794352 -473.793408 -473.835330  29.656 -1436.731429 -1444.122857 -1451.826785 -1340.746397
22862    gdb_22863                CC1=CCC(=NO)C1O       3.21845    1.179380    0.901350   1.0282   77.89 -0.2426 -0.0015  0.2412  1277.4566  0.145956 -439.059892 -439.050608 -439.049664 -439.094107  34.276 -1734.299334 -1744.471255 -1754.547167 -1612.636007
22863    gdb_22864                CC1C(C)=CCC1=NO       3.09479    1.161560    0.892560   0.7941   84.91 -0.2301  0.0125  0.2426  1327.8297  0.169509 -403.136612 -403.127147 -403.126203 -403.170764  35.528 -1918.775057 -1930.611132 -1941.873036 -1783.957259
22864    gdb_22865                NC1=NCC(=NO)C1O       3.23101    1.233120    0.924730   1.7410   70.12 -0.2339 -0.0105  0.2234  1201.8122  0.124170 -471.174234 -471.165363 -471.164419 -471.207998  32.821 -1508.841625 -1517.494347 -1526.384267 -1399.650039
22865    gdb_22866                CC1C(=N)OCC1=NO       3.05777    1.259500    0.927350   2.4584   73.32 -0.2607 -0.0146  0.2461  1218.9099  0.135434 -455.126273 -455.117496 -455.116552 -455.160258  32.135 -1627.349838 -1636.950725 -1646.433641 -1511.919557
22866    gdb_22867                CC1C(=O)CCC1=NO       2.84071    1.255340    0.909070   2.2496   75.28 -0.2403 -0.0285  0.2118  1250.7744  0.145986 -439.084501 -439.075329 -439.074385 -439.119383  33.363 -1749.741703 -1759.983905 -1770.059817 -1628.496924
22867    gdb_22868                CC1C(=O)NCC1=NO       3.09031    1.234670    0.919520   3.2487   72.28 -0.2471 -0.0090  0.2380  1222.0600  0.135805 -455.154522 -455.145657 -455.144713 -455.188489  32.476 -1645.076339 -1654.622006 -1664.104922 -1529.634764
22868    gdb_22869                CC1C(=O)OCC1=NO       3.08403    1.255570    0.928240   3.7006   68.23 -0.2652 -0.0224  0.2428  1198.4632  0.123309 -475.028412 -475.019800 -475.018856 -475.062225  31.162 -1578.212118 -1587.027992 -1595.917912 -1469.411470
22869    gdb_22870                ON=C1COC(=N)C1O       3.13444    1.281720    0.941470   2.4072   66.53 -0.2653 -0.0237  0.2416  1167.9164  0.111896 -491.044266 -491.035874 -491.034930 -491.077835  30.683 -1439.556474 -1447.621220 -1455.918144 -1336.980088
22870    gdb_22871                ON=C1CCC(=O)C1O       2.78979    1.379980    0.986830   2.4236   68.66 -0.2557 -0.0422  0.2135  1147.3203  0.122980 -475.000040 -474.991497 -474.990553 -475.033684  31.632 -1560.408433 -1569.267605 -1578.157525 -1451.501736
22871    gdb_22872                ON=C1CNC(=O)C1O       3.19174    1.255360    0.931370   3.4880   65.49 -0.2546 -0.0195  0.2351  1172.0388  0.112444 -491.072206 -491.063799 -491.062855 -491.105726  30.846 -1457.089076 -1465.144409 -1473.441333 -1354.481942
22872    gdb_22873                ON=C1COC(=O)C1O       3.17071    1.276680    0.940960   2.9264   61.55 -0.2699 -0.0341  0.2358  1148.8029  0.099724 -510.944233 -510.935977 -510.935032 -510.977733  29.729 -1389.055805 -1396.317339 -1404.020640 -1293.173685
22873    gdb_22874               CC1C=CC(=O)C1=NO       2.29975    1.672950    1.024280   3.3936   76.85 -0.2321 -0.0711  0.1610  1128.4851  0.123737 -437.873783 -437.865466 -437.864521 -437.906803  31.003 -1617.856881 -1626.858498 -1635.747791 -1508.814643
22874    gdb_22875               CC1C=CC(=NO)C1=O       3.18940    1.239800    0.942240   3.0375   78.84 -0.2420 -0.0698  0.1722  1214.3833  0.123608 -437.877010 -437.868613 -437.867669 -437.910269  31.071 -1619.881853 -1628.833269 -1637.723189 -1510.989589
22875    gdb_22876               CN1C=CC(=NO)C1=N       3.59139    1.232470    0.923040   2.0426   81.54 -0.1970 -0.0580  0.1389  1212.7501  0.124633 -434.048541 -434.039846 -434.038902 -434.082661  31.284 -1566.643989 -1575.407780 -1584.297700 -1457.931820
22876    gdb_22877               CN1C=CC(=NO)C1=O       3.61678    1.234480    0.925750   3.3712   76.68 -0.2136 -0.0688  0.1448  1196.2448  0.112411 -453.944761 -453.936376 -453.935432 -453.977955  30.293 -1513.792044 -1521.861810 -1530.158734 -1411.236366
22877    gdb_22878               ON=C1C(O)C=CC1=O       2.34586    1.683670    1.028770   3.8729   70.04 -0.2365 -0.0737  0.1628  1083.0666  0.099788 -473.789881 -473.781635 -473.780691 -473.823029  29.974 -1428.874389 -1436.142825 -1443.846753 -1333.027409
22878    gdb_22879               ON=C1C=CC(O)C1=O       3.41212    1.229120    0.928270   2.5576   71.36 -0.2504 -0.0780  0.1724  1170.4195  0.100044 -473.796745 -473.788678 -473.787734 -473.829656  29.701 -1433.181610 -1440.562371 -1448.266299 -1337.185911
22879    gdb_22880                CC1C(O)C=CC1=NO       2.82528    1.268340    0.961860   0.9706   79.24 -0.2315 -0.0381  0.1933  1220.3938  0.147149 -439.057891 -439.048952 -439.048007 -439.091687  33.685 -1733.043689 -1743.432100 -1753.507385 -1611.117435
22880    gdb_22881                CC1C=CC(=NO)C1C       3.17517    1.167220    0.920050   1.2543   86.72 -0.2176 -0.0250  0.1927  1302.1487  0.170493 -403.131988 -403.122774 -403.121830 -403.166174  35.013 -1915.873456 -1927.867035 -1939.128939 -1781.076992
22881    gdb_22882                CC1C=CC(=NO)C1O       2.77985    1.304630    0.997670   1.1929   79.47 -0.2293 -0.0350  0.1943  1202.9864  0.147014 -439.058356 -439.049370 -439.048426 -439.092070  33.694 -1733.335480 -1743.694399 -1753.770311 -1611.357771
22882    gdb_22883                CC1N(C)C=CC1=NO       3.17119    1.197300    0.919400   2.4949   86.02 -0.1807 -0.0109  0.1698  1281.2532  0.158496 -419.180910 -419.171549 -419.170604 -419.214862  34.587 -1797.968280 -1808.980435 -1819.648716 -1669.402353
22883    gdb_22884                ON=C1C=CC(O)C1O       3.43946    1.186240    0.948950   2.1031   72.23 -0.2382 -0.0425  0.1958  1188.9012  0.123751 -474.983553 -474.974974 -474.974029 -475.017003  32.178 -1550.062692 -1558.899273 -1567.788566 -1441.034258
22884    gdb_22885                CC1C=CC(C)C1=NO       2.13584    1.548510    1.087020   0.4703   83.39 -0.2353  0.0091  0.2444  1192.2657  0.170040 -403.129368 -403.120068 -403.119123 -403.163163  35.246 -1914.229382 -1926.168996 -1937.430272 -1779.187563
22885    gdb_22886                CC1C=CC(O)C1=NO       2.15204    1.584140    1.080380   1.8094   76.91 -0.2458 -0.0083  0.2375  1152.7298  0.146558 -439.049312 -439.040264 -439.039319 -439.083010  33.952 -1727.660289 -1737.980302 -1748.055586 -1605.672539
22886    gdb_22887                ON=C1C(O)C=CC1O       2.19216    1.591780    1.067420   1.1635   70.10 -0.2524 -0.0174  0.2350  1113.2976  0.123036 -474.969798 -474.960981 -474.960036 -475.003467  32.701 -1541.431305 -1550.118540 -1559.007832 -1432.540296
22887    gdb_22888                CC1=CCC(O)C1=NO       2.21343    1.608550    0.970410   1.4821   79.74 -0.2240 -0.0294  0.1946  1197.1031  0.146727 -439.063224 -439.054119 -439.053175 -439.097375  33.906 -1736.390194 -1746.674439 -1756.750351 -1614.686706
22888    gdb_22889                CC1CC=C(C)C1=NO       2.21380    1.551980    0.984290   0.8185   86.90 -0.2138 -0.0192  0.1947  1240.9047  0.170239 -403.138844 -403.129457 -403.128513 -403.173520  35.223 -1920.175657 -1932.060678 -1943.322582 -1785.686674
22889    gdb_22890                CC1CN=C(N)C1=NO       2.27885    1.593780    1.019910   1.9225   78.77 -0.2199 -0.0325  0.1874  1172.1984  0.148155 -435.252609 -435.243582 -435.242637 -435.286713  34.023 -1694.355876 -1704.688439 -1714.763724 -1572.262705
22890    gdb_22891                CC1NC=C(C)C1=NO       2.27727    1.553000    1.007140   1.9588   84.26 -0.1816 -0.0085  0.1731  1204.7212  0.159006 -419.187825 -419.178560 -419.177616 -419.221460  34.899 -1802.307504 -1813.379901 -1824.048809 -1673.542658
22891    gdb_22892                NC1=NCC(O)C1=NO       2.30118    1.635150    1.014180   3.1357   71.69 -0.2261 -0.0437  0.1823  1125.7605  0.124664 -471.174579 -471.165839 -471.164895 -471.208476  32.690 -1509.058116 -1517.793041 -1526.682961 -1399.949989
22892    gdb_22893                CC1CCC(=O)C1=NO       2.12909    1.660810    0.971740   2.6832   77.21 -0.2306 -0.0649  0.1656  1197.6371  0.146854 -439.076391 -439.067615 -439.066671 -439.109965  32.875 -1744.652605 -1755.143301 -1765.219213 -1622.587044
22893    gdb_22894                CC1CCC(=NO)C1=O       2.79781    1.330760    0.942240   2.5123   77.60 -0.2304 -0.0654  0.1650  1234.0406  0.146917 -439.076895 -439.068091 -439.067147 -439.110550  32.836 -1744.968870 -1755.441995 -1765.517907 -1622.954137
22894    gdb_22895                CC1CNC(=O)C1=NO       2.18350    1.679720    0.982960   3.7233   73.97 -0.2340 -0.0385  0.1955  1167.8043  0.136349 -455.144805 -455.136109 -455.135165 -455.178349  32.163 -1638.978834 -1648.630550 -1658.113466 -1523.271822
22895    gdb_22896                CC1COC(=N)C1=NO       2.30246    1.582160    1.065840   2.8352   74.82 -0.2509 -0.0440  0.2069  1135.7012  0.136074 -455.118019 -455.109484 -455.108540 -455.151458  31.677 -1622.170378 -1631.923123 -1641.406039 -1506.397478
22896    gdb_22897                CC1COC(=O)C1=NO       2.31920    1.592540    1.067410   4.1723   69.69 -0.2563 -0.0588  0.1975  1116.9634  0.123942 -475.018995 -475.010576 -475.009632 -475.052445  30.754 -1572.302866 -1581.239849 -1590.129769 -1463.274432
22897    gdb_22898                CC1NCC(=O)C1=NO       2.33259    1.533350    1.048140   2.1217   73.46 -0.2192 -0.0705  0.1487  1145.4391  0.135689 -455.111278 -455.102584 -455.101640 -455.144861  32.224 -1617.940340 -1627.593311 -1637.076227 -1502.257801
22898    gdb_22899                CC1NCC(=NO)C1=O       2.82325    1.342180    1.012750   1.9180   73.72 -0.2184 -0.0703  0.1482  1172.3320  0.135798 -455.111030 -455.102309 -455.101364 -455.144735  32.174 -1617.784718 -1627.420746 -1636.903035 -1502.178735
22899    gdb_22900                CC1OCC(=O)C1=NO       2.35235    1.560220    1.040150   1.9873   70.17 -0.2389 -0.0789  0.1600  1128.9624  0.122599 -474.991084 -474.982442 -474.981498 -475.024775  31.397 -1554.788462 -1563.585511 -1572.475431 -1445.911258
22900    gdb_22901                CC1OCC(=NO)C1=O       2.88809    1.348800    1.006310   1.6394   70.39 -0.2377 -0.0786  0.1591  1157.2548  0.122707 -474.990766 -474.982091 -474.981147 -475.024567  31.360 -1554.588914 -1563.365255 -1572.255175 -1445.780736
22901    gdb_22902                CN1CCC(=NO)C1=O       2.91319    1.371010    0.955300   3.6078   76.20 -0.2346 -0.0376  0.1969  1197.9263  0.136118 -455.142615 -455.133777 -455.132833 -455.176482  31.759 -1637.604590 -1647.167199 -1656.650115 -1522.100263
22902    gdb_22903                ON=C1C(O)CCC1=O       2.13814    1.697800    0.981470   1.3494   70.01 -0.2413 -0.0760  0.1654  1143.8459  0.123343 -474.999822 -474.991301 -474.990356 -475.033171  31.588 -1560.271636 -1569.144613 -1578.033905 -1451.179823
22903    gdb_22904                ON=C1CCC(O)C1=O       2.88106    1.347530    0.949280   2.5502   70.53 -0.2455 -0.0789  0.1666  1174.8326  0.123632 -475.000834 -474.992502 -474.991557 -475.033903  31.236 -1560.906675 -1569.898251 -1578.787544 -1451.639160
22904    gdb_22905                ON=C1C(O)CNC1=N       2.16453    1.731670    0.992570   1.6101   71.81 -0.2362 -0.0406  0.1956  1131.3342  0.124879 -471.163099 -471.154579 -471.153634 -471.196334  31.838 -1501.854313 -1510.727290 -1519.616582 -1392.330774
22905    gdb_22906                ON=C1C(O)CNC1=O       2.33475    1.599540    1.052240   2.9203   66.97 -0.2394 -0.0494  0.1900  1096.2731  0.112932 -491.067254 -491.058853 -491.057909 -491.100741  30.745 -1453.981651 -1462.040749 -1470.337673 -1351.353809
22906    gdb_22907                ON=C1C(O)COC1=N       2.35415    1.599900    1.071230   2.4662   67.87 -0.2577 -0.0541  0.2035  1088.3471  0.112621 -491.041005 -491.032793 -491.031849 -491.074156  30.284 -1437.510167 -1445.687865 -1453.984789 -1334.671482
22907    gdb_22908                ON=C1C(O)COC1=O       2.37393    1.606610    1.075170   4.1801   62.70 -0.2614 -0.0690  0.1923  1068.9586  0.100482 -510.941254 -510.933167 -510.932222 -510.974383  29.356 -1387.186456 -1394.554039 -1402.257339 -1291.071530
22908    gdb_22909                 CC1C(O)CCC1=NO       3.12560    1.114440    0.915770   1.7108   78.23 -0.2393  0.0095  0.2488  1298.7944  0.170144 -440.261402 -440.251960 -440.251016 -440.295487  35.670 -1860.406053 -1872.255933 -1883.517837 -1725.290187
22909    gdb_22910                 CC1CCC(=NO)C1C       3.05097    1.105410    0.907270   0.8338   85.44 -0.2367  0.0129  0.2496  1359.1772  0.193748 -404.336793 -404.327176 -404.326232 -404.370949  36.813 -2044.047817 -2057.565615 -2070.013512 -1895.861566
22910    gdb_22911                 CC1CCC(=NO)C1O       3.24566    1.106500    0.927980   0.8300   78.88 -0.2478  0.0010  0.2487  1305.6544  0.170350 -440.263580 -440.254218 -440.253274 -440.297560  35.449 -1861.772767 -1873.672848 -1884.934752 -1726.591013
22911    gdb_22912                 CC1OCC(=NO)C1C       3.17960    1.141700    0.933290   0.9588   78.79 -0.2458  0.0045  0.2503  1296.2147  0.169662 -440.257724 -440.248327 -440.247383 -440.291694  35.253 -1858.098075 -1869.976192 -1881.238097 -1722.910046
22912    gdb_22913                 CC1OCC(=NO)C1O       2.45259    1.379110    1.056070   1.5953   70.79 -0.2566 -0.0084  0.2482  1167.3875  0.146099 -476.180704 -476.171498 -476.170554 -476.214567  34.006 -1673.434099 -1683.654338 -1693.730250 -1551.293864
22913    gdb_22914                 ON=C1CCC(O)C1O       3.32155    1.116180    0.932490   2.1691   71.29 -0.2529 -0.0088  0.2440  1246.9759  0.147086 -476.189784 -476.180802 -476.179858 -476.223436  34.016 -1679.131880 -1689.492681 -1699.568593 -1556.859242
22914    gdb_22915                 CC1CCC(C)C1=NO       1.97494    1.574950    1.031320   0.6404   84.70 -0.2381  0.0106  0.2487  1253.9571  0.193960 -404.337603 -404.328002 -404.327057 -404.371677  36.722 -2044.556099 -2058.083938 -2070.531206 -1896.318393
22915    gdb_22916                 CC1CCC(O)C1=NO       2.23827    1.475460    1.075030   1.1855   77.47 -0.2488 -0.0033  0.2455  1190.9457  0.170760 -440.262127 -440.252986 -440.252042 -440.295858  35.104 -1860.860997 -1872.899757 -1884.161661 -1725.522993
22916    gdb_22917                 CC1COC(C)C1=NO       2.02424    1.611630    1.042780   1.0893   77.67 -0.2475  0.0019  0.2494  1205.6917  0.169848 -440.257680 -440.248240 -440.247296 -440.291717  35.269 -1858.070464 -1869.921599 -1881.183503 -1722.924478
22917    gdb_22918                 CC1OCC(O)C1=NO       2.32128    1.499590    1.075200   1.5961   70.44 -0.2553 -0.0119  0.2434  1146.7411  0.146577 -476.180700 -476.171716 -476.170772 -476.214433  33.675 -1673.431589 -1683.791135 -1693.867047 -1551.209778
22918    gdb_22919                 ON=C1C(O)CCC1O       2.08623    1.669970    1.035430   1.9368   70.45 -0.2562 -0.0145  0.2417  1147.8664  0.147157 -476.186564 -476.177626 -476.176681 -476.220089  33.850 -1677.111301 -1687.499713 -1697.574997 -1554.758969
22919    gdb_22920                 CC12CCC1CC2=NO       2.70238    1.299670    1.093400   0.8646   83.04 -0.2374  0.0097  0.2470  1197.3513  0.169862 -403.089101 -403.080129 -403.079185 -403.122984  34.211 -1888.961477 -1901.106914 -1912.368818 -1753.974879
22920    gdb_22921                 CC12CCN1CC2=NO       2.81179    1.306750    1.114710   1.0519   79.45 -0.2211  0.0004  0.2215  1165.8318  0.158335 -419.123415 -419.114661 -419.113717 -419.156912  33.218 -1761.889650 -1773.282703 -1783.951611 -1633.038207
22921    gdb_22922                 CC12COC1CC2=NO       2.77126    1.319620    1.094680   1.4170   75.88 -0.2440 -0.0004  0.2436  1152.7064  0.146073 -439.010133 -439.001481 -439.000537 -439.043474  32.485 -1703.075114 -1713.643620 -1723.719532 -1580.863343
22922    gdb_22923                 CC12OCC1CC2=NO       2.85362    1.319740    1.103090   1.9138   76.40 -0.2422 -0.0047  0.2374  1149.9923  0.146036 -439.011459 -439.002830 -439.001886 -439.044745  32.499 -1703.907191 -1714.490130 -1724.566042 -1581.660907
22923    gdb_22924                 ON=C1CC2CCC12O       2.92388    1.299070    1.065660   1.1256   76.42 -0.2375  0.0001  0.2376  1161.1063  0.146591 -439.015684 -439.007119 -439.006175 -439.048964  32.820 -1706.558416 -1717.181516 -1727.257428 -1584.308368
22924    gdb_22925                 ON=C1CC2OCC12O       2.97522    1.319940    1.072980   2.0567   69.17 -0.2452 -0.0122  0.2330  1114.3445  0.122669 -474.935461 -474.927186 -474.926242 -474.968424  31.138 -1519.884529 -1528.911873 -1537.801793 -1410.550498
22925    gdb_22926               CC12C(O)C1CC2=NO       2.40730    1.344780    1.116120   1.5181   76.73 -0.2259  0.0173  0.2432  1165.4241  0.145580 -439.012688 -439.003502 -439.002557 -439.046319  34.424 -1704.678399 -1714.911816 -1724.987100 -1582.648607
22926    gdb_22927               CC1C2CC(=NO)C12C       2.34798    1.316000    1.108890   1.1295   84.17 -0.2256  0.0179  0.2435  1218.6451  0.169015 -403.088205 -403.078708 -403.077764 -403.122147  35.737 -1888.399229 -1900.215224 -1911.477128 -1753.449654
22927    gdb_22928               CC1C2CC(=NO)C12O       2.40901    1.309120    1.111580   1.3561   76.80 -0.2292  0.0117  0.2409  1177.5642  0.145287 -439.008322 -438.999079 -438.998135 -439.042043  34.609 -1701.938695 -1712.136344 -1722.212256 -1579.965378
22928    gdb_22929               CC1N2CC(=NO)C12C       2.42217    1.340300    1.102610   1.1556   80.73 -0.2243  0.0046  0.2289  1194.4017  0.157320 -419.126356 -419.117001 -419.116057 -419.160202  34.902 -1763.735154 -1774.751074 -1785.419982 -1635.102711
22929    gdb_22930               CN1C2CC(=NO)C12C       2.45467    1.334570    1.132080   0.5335   80.89 -0.2309  0.0081  0.2390  1179.2235  0.157096 -419.121479 -419.112150 -419.111205 -419.155267  34.854 -1760.674792 -1771.707028 -1782.375309 -1632.005954
22930    gdb_22931               ON=C1CC2C(O)C12O       2.56705    1.315090    1.099120   1.0636   70.15 -0.2215  0.0085  0.2300  1130.5123  0.122282 -474.935798 -474.927084 -474.926140 -474.968947  32.990 -1520.095999 -1528.847867 -1537.737787 -1410.878685
22931    gdb_22932                CC12CC1C=CC2=NO       2.68774    1.510180    1.100680   1.0376   83.27 -0.2178 -0.0319  0.1859  1121.0692  0.147625 -401.915033 -401.906781 -401.905837 -401.947457  32.241 -1780.074861 -1790.894998 -1800.970910 -1657.543688
22932    gdb_22933                CC12CN1C=CC2=NO       2.83774    1.501670    1.112860   0.8381   80.14 -0.2119 -0.0335  0.1784  1093.5959  0.135775 -417.955522 -417.947381 -417.946437 -417.987891  31.409 -1656.877901 -1666.878512 -1676.361428 -1540.689590
22933    gdb_22934                CC12NC1C=CC2=NO       2.72194    1.525590    1.100120   1.7988   79.50 -0.2268 -0.0381  0.1887  1101.6074  0.136158 -417.952065 -417.943961 -417.943017 -417.984376  31.445 -1654.708603 -1664.732431 -1674.215347 -1538.483896
22934    gdb_22935                CC12OC1C=CC2=NO       2.74212    1.540900    1.099020   1.7955   75.30 -0.2392 -0.0507  0.1885  1083.9832  0.123324 -437.835784 -437.827751 -437.826807 -437.868111  30.778 -1594.012167 -1603.191996 -1612.081916 -1484.535064
22935    gdb_22936                ON=C1C=CC2CC12O       2.77767    1.522980    1.112610   1.0173   76.26 -0.2272 -0.0409  0.1863  1072.8374  0.123755 -437.836311 -437.828257 -437.827313 -437.868645  31.164 -1594.342864 -1603.509516 -1612.399436 -1484.870154
22936    gdb_22937                 CC12CC1CCC2=NO       2.49483    1.488580    1.065600   0.9197   82.77 -0.2269  0.0182  0.2451  1176.5695  0.171190 -403.121722 -403.113055 -403.112111 -403.154603  33.937 -1909.431448 -1921.768275 -1933.030179 -1773.816086
22937    gdb_22938                 CC12CC1OCC2=NO       2.56104    1.512420    1.081170   1.0260   75.62 -0.2305  0.0056  0.2362  1129.8402  0.146640 -439.033973 -439.025405 -439.024461 -439.066940  32.616 -1718.034928 -1728.656146 -1738.732058 -1595.588470
22938    gdb_22939                 CC12NC1CCC2=NO       2.53709    1.502280    1.065730   1.7222   79.32 -0.2287  0.0128  0.2415  1155.9015  0.159802 -419.163993 -419.155467 -419.154523 -419.196786  33.127 -1787.352710 -1798.888835 -1809.557743 -1658.059501
22939    gdb_22940                 CC12OC1CCC2=NO       2.55811    1.515590    1.066150   1.7805   75.52 -0.2439  0.0014  0.2454  1137.9733  0.146924 -439.050032 -439.041556 -439.040612 -439.082888  32.436 -1728.112095 -1738.791043 -1748.866955 -1605.595983
22940    gdb_22941                 ON=C1CCC2CC12O       2.57927    1.509070    1.075490   1.4196   76.02 -0.2233  0.0061  0.2294  1125.8765  0.147259 -439.044538 -439.036017 -439.035073 -439.077445  32.884 -1724.664561 -1735.315271 -1745.391183 -1602.180452
22941    gdb_22942                 ON=C1COC2CC12O       2.63811    1.519940    1.091810   1.6541   68.61 -0.2344 -0.0040  0.2304  1082.6821  0.122554 -474.954285 -474.945799 -474.944854 -474.987488  31.639 -1531.696758 -1540.591698 -1549.480991 -1422.513330
22942    gdb_22943                  ON=C1CCC1CC#C       2.27627    1.203580    0.826750   1.1993   81.70 -0.2424  0.0042  0.2466  1370.9584  0.145140 -401.861256 -401.851824 -401.850880 -401.896252  34.560 -1746.329309 -1756.408986 -1766.484898 -1625.412090
22943    gdb_22944                  ON=C1CCC1CC#N       2.28209    1.213040    0.831910   4.4635   76.76 -0.2551 -0.0082  0.2470  1338.7344  0.135055 -417.969669 -417.960655 -417.959711 -418.004383  32.360 -1665.755271 -1675.208067 -1684.690983 -1551.038468
22944    gdb_22945                  ON=C1CNC1CC#C       4.15048    0.851390    0.730120   1.2935   79.37 -0.2337 -0.0038  0.2299  1492.3015  0.133988 -417.900682 -417.891429 -417.890485 -417.935254  33.753 -1622.465308 -1631.768129 -1641.251045 -1507.659398
22945    gdb_22946                  ON=C1CNC1CC#N       4.12724    0.854300    0.731670   4.1827   74.16 -0.2487 -0.0175  0.2312  1459.0712  0.123796 -434.009159 -434.000293 -433.999349 -434.043566  31.609 -1541.931430 -1550.587917 -1559.477837 -1433.399356
22946    gdb_22947                  ON=C1COC1CC#C       4.35646    0.850120    0.738510   1.6081   75.81 -0.2501 -0.0107  0.2393  1467.9467  0.121268 -437.779516 -437.770371 -437.769427 -437.814101  32.822 -1558.703491 -1567.185530 -1576.075450 -1450.643303
22947    gdb_22948                  ON=C1COC1CC#N       4.32887    0.851390    0.738660   5.0726   70.57 -0.2681 -0.0250  0.2431  1437.4155  0.111065 -453.886676 -453.877917 -453.876973 -453.921093  30.691 -1477.343184 -1485.178261 -1493.475185 -1375.554949
22948    gdb_22949                  ON=C1CCC1OC=N       2.46953    1.130970    0.812090   3.2731   75.47 -0.2567 -0.0166  0.2401  1375.1734  0.134265 -455.080814 -455.071597 -455.070653 -455.116198  32.421 -1598.823906 -1608.148690 -1617.631606 -1484.271511
22949    gdb_22950                  ON=C1CCC1CC=O       2.45113    1.051180    0.768320   3.0587   77.04 -0.2437 -0.0184  0.2253  1438.5270  0.145323 -439.040506 -439.031116 -439.030171 -439.075921  33.309 -1722.134445 -1732.239850 -1742.315134 -1601.224128
22950    gdb_22951                  ON=C1CNC1CC=O       3.74792    0.817270    0.695160   3.0542   74.21 -0.2378 -0.0239  0.2139  1542.0776  0.133906 -455.077444 -455.068142 -455.067198 -455.112947  32.560 -1596.709201 -1605.980646 -1615.463562 -1482.231479
22951    gdb_22952                  ON=C1COC1CC=O       3.96025    0.812710    0.699870   3.2551   70.57 -0.2499 -0.0288  0.2211  1521.1395  0.121200 -474.957097 -474.947908 -474.946964 -474.992523  31.666 -1533.461314 -1541.915115 -1550.805035 -1425.672838
22952    gdb_22953                  ON=C1CCC1NC=O       3.18604    0.942540    0.781890   3.3914   75.38 -0.2467 -0.0057  0.2411  1424.0990  0.135063 -455.114346 -455.105254 -455.104310 -455.149457  32.458 -1619.865538 -1629.268760 -1638.751676 -1505.141832
22953    gdb_22954                  ON=C1CCC1OC=O       2.61830    1.047740    0.782430   4.0523   71.25 -0.2630 -0.0219  0.2411  1393.7954  0.122014 -474.983798 -474.974781 -474.973837 -475.019415  31.379 -1550.216431 -1558.778164 -1567.668084 -1442.547810
22954    gdb_22955                  CC#CC1CCC1=NO       2.70790    0.896100    0.712410   0.7670   85.84 -0.2390  0.0060  0.2449  1602.7596  0.145139 -401.872221 -401.862231 -401.861286 -401.910158  34.702 -1753.209945 -1762.939472 -1773.014757 -1634.138230
22955    gdb_22956                  CC#CC1NCC1=NO       2.78069    0.891240    0.712030   0.8034   82.49 -0.2346  0.0010  0.2356  1586.3564  0.133867 -417.906200 -417.896432 -417.895488 -417.942572  33.909 -1625.927902 -1634.907556 -1644.390472 -1512.251509
22956    gdb_22957                  CC#CC1OCC1=NO       2.83158    0.892270    0.726750   1.4745   78.77 -0.2520 -0.0055  0.2465  1552.8230  0.121201 -437.786196 -437.776530 -437.775585 -437.822924  32.957 -1562.895251 -1571.050358 -1579.939650 -1456.179815
22957    gdb_22958                   CCCC1CCC1=NO       2.31814    0.985980    0.730660   0.6915   86.95 -0.2408  0.0085  0.2493  1612.4805  0.192547 -404.307233 -404.297022 -404.296078 -404.343256  37.148 -2025.498651 -2038.643709 -2051.091605 -1878.483960
22958    gdb_22959                   CCCC1NCC1=NO       3.41362    0.773880    0.663510   1.0886   84.18 -0.2288  0.0043  0.2332  1732.0722  0.181375 -420.344976 -420.334943 -420.333999 -420.380633  36.330 -1900.578551 -1912.946126 -1924.801026 -1759.711566
22959    gdb_22960                   CCCC1OCC1=NO       3.58733    0.772210    0.673320   0.9611   80.50 -0.2461 -0.0012  0.2449  1702.0030  0.168700 -440.225735 -440.215821 -440.214877 -440.261345  35.415 -1838.024689 -1849.578385 -1860.840289 -1703.865775
22960    gdb_22961                   CCOC1CCC1=NO       2.45817    1.033330    0.769880   0.6173   80.70 -0.2435 -0.0002  0.2433  1514.4436  0.168506 -440.225466 -440.215518 -440.214574 -440.261349  35.563 -1837.855889 -1849.388250 -1860.650154 -1703.868285
22961    gdb_22962                   COCC1CCC1=NO       3.38573    0.846150    0.727940   0.8311   80.44 -0.2389  0.0045  0.2434  1576.5726  0.168746 -440.217701 -440.207620 -440.206675 -440.254737  35.355 -1832.983282 -1844.432184 -1855.693460 -1699.719196
22962    gdb_22963                   COCC1NCC1=NO       3.75804    0.849130    0.732710   1.3574   76.93 -0.2268 -0.0015  0.2253  1539.2234  0.157662 -456.254939 -456.245100 -456.244156 -456.290717  34.611 -1707.746291 -1718.457869 -1729.126777 -1580.070172
22963    gdb_22964                   COCC1OCC1=NO       3.62334    0.809980    0.695740   1.9564   73.78 -0.2490 -0.0061  0.2429  1605.8864  0.144755 -476.135489 -476.125802 -476.124858 -476.171042  33.653 -1645.061279 -1654.979686 -1665.055598 -1523.981535
22964    gdb_22965                   OCCC1CCC1=NO       2.35397    0.974990    0.725250   1.6533   79.44 -0.2454  0.0040  0.2494  1552.3511  0.169272 -440.227683 -440.217731 -440.216787 -440.263414  35.870 -1839.247077 -1850.776927 -1862.038831 -1705.164091
22965    gdb_22966                   OCCC1NCC1=NO       3.47408    0.765090    0.657330   1.7240   76.58 -0.2327  0.0000  0.2327  1669.3610  0.158046 -456.264975 -456.255187 -456.254243 -456.300451  35.042 -1714.043971 -1724.787553 -1735.456461 -1586.178345
22966    gdb_22967                   OCCC1OCC1=NO       3.65364    0.762980    0.665690   1.8419   72.95 -0.2491 -0.0054  0.2436  1641.9224  0.145329 -476.145435 -476.135744 -476.134800 -476.180918  34.158 -1651.302484 -1661.218381 -1671.294293 -1530.178814
22967    gdb_22968                C#CC(=NO)C1CCC1       2.03447    1.387530    0.948470   0.6638   83.89 -0.2366 -0.0306  0.2061  1271.2247  0.146195 -401.861458 -401.852338 -401.851394 -401.896046  33.912 -1746.456066 -1756.731526 -1766.807438 -1625.282823
22968    gdb_22969                ON=C(C#C)C1CCO1       2.89729    1.173800    0.955190   1.7106   76.30 -0.2452 -0.0414  0.2038  1235.8008  0.122158 -437.782844 -437.773867 -437.772923 -437.817430  32.166 -1560.791841 -1569.379301 -1578.269221 -1452.732281
22969    gdb_22970                C#CC(=NO)C1COC1       2.12956    1.393620    0.960160   1.4147   76.24 -0.2455 -0.0400  0.2055  1213.1769  0.122315 -437.777744 -437.768754 -437.767810 -437.812883  32.078 -1557.591545 -1566.170848 -1575.060768 -1449.878997
22970    gdb_22971        [O-]N=C(C#N)C1CC[NH2+]1       2.99244    0.833630    0.671870   6.6366   80.76 -0.2335 -0.1059  0.1276  1603.7892  0.122088 -434.005677 -433.995946 -433.995001 -434.041491  33.363 -1539.746444 -1547.860135 -1556.749428 -1432.097275
22971    gdb_22972        [O-]N=C(C#N)C1C[NH2+]C1       2.76481    1.215730    0.966620   7.2607   76.64 -0.2352 -0.0716  0.1637  1209.7813  0.125855 -433.989832 -433.981707 -433.980763 -434.023133  29.411 -1529.803564 -1538.925034 -1547.814954 -1420.577465
22972    gdb_22973        [O-]N=C(C=O)C1CC[NH2+]1       2.86425    0.990080    0.842650   4.8557   81.08 -0.2146 -0.1040  0.1105  1385.1993  0.132555 -455.072000 -455.062008 -455.061064 -455.107983  34.340 -1593.293042 -1602.131506 -1611.614422 -1479.116524
22973    gdb_22974        [O-]N=C(C=O)C1C[NH2+]C1       2.16269    1.337050    0.946660  14.0608   81.62 -0.1474 -0.0254  0.1220  1235.9713  0.134829 -455.009993 -455.001552 -455.000608 -455.043768  30.723 -1554.383091 -1564.194822 -1573.677738 -1438.821034
22974    gdb_22975                 CCC(=NO)C1CCC1       1.86756    1.419880    0.892550   0.6583   85.58 -0.2356  0.0141  0.2497  1377.2553  0.193442 -404.303289 -404.293447 -404.292503 -404.338439  36.658 -2023.023755 -2036.400364 -2048.848260 -1875.461249
22975    gdb_22976                 CCC(=NO)C1CCO1       2.22853    1.288880    0.893870   1.3904   77.85 -0.2402  0.0120  0.2522  1346.1906  0.169098 -440.227432 -440.217606 -440.216662 -440.263110  35.140 -1839.089572 -1850.698489 -1861.960393 -1704.973328
22976    gdb_22977                 CCC(=NO)C1COC1       2.63192    1.094670    0.866390   1.9695   77.86 -0.2430  0.0039  0.2469  1377.2481  0.169648 -440.221714 -440.211948 -440.211004 -440.257428  34.846 -1835.501476 -1847.148043 -1858.409947 -1701.407822
22977    gdb_22978               C1CC(C1)C(=NO)CO       3.13023    0.972500    0.819180   1.4889   78.60 -0.2512 -0.0002  0.2510  1441.5332  0.170352 -440.226181 -440.216754 -440.215810 -440.260945  34.981 -1838.304558 -1850.163851 -1861.425755 -1703.614771
22978    gdb_22979         OCC(=N[O-])C1CC[NH2+]1       2.10408    1.134460    0.858130   2.4536   81.15 -0.2209 -0.1020  0.1188  1387.5800  0.157167 -456.260294 -456.250008 -456.249064 -456.296251  36.334 -1711.106601 -1721.537684 -1732.206592 -1583.542807
22979    gdb_22980         OCC(=N[O-])C1C[NH2+]C1       2.08995    1.665210    1.166120   9.4578   77.75 -0.1253  0.0131  0.1384  1102.3289  0.159791 -456.202281 -456.193909 -456.192965 -456.235039  32.641 -1674.702922 -1686.335056 -1697.003964 -1545.131726
22980    gdb_22981                CC(=O)C1CCC1=NO       2.41123    1.259250    0.929820   2.2225   76.96 -0.2388 -0.0204  0.2184  1275.1322  0.144880 -439.055381 -439.045850 -439.044906 -439.090758  34.067 -1731.468641 -1741.485567 -1751.561479 -1610.534479
22981    gdb_22982                CC(=NO)C1CCC1=O       2.78845    1.136040    0.911020   2.1874   76.72 -0.2309 -0.0257  0.2052  1298.7332  0.144891 -439.058328 -439.048823 -439.047879 -439.093564  34.144 -1733.317910 -1743.351151 -1753.427063 -1612.295269
22982    gdb_22983                CC(=NO)C1CNC1=O       2.85967    1.155220    0.921510   3.0327   73.10 -0.2364  0.0046  0.2410  1260.1367  0.134563 -455.128096 -455.118753 -455.117809 -455.162984  33.255 -1628.493787 -1637.739504 -1647.222420 -1513.630147
22983    gdb_22984                CC(=NO)C1COC1=N       2.91995    1.145230    0.914710   1.9312   73.24 -0.2493  0.0007  0.2500  1266.3679  0.134576 -455.103162 -455.094026 -455.093082 -455.137899  32.709 -1612.847477 -1622.223089 -1631.706005 -1497.889083
22984    gdb_22985                CC(=NO)C1COC1=O       2.95102    1.141490    0.916030   3.5178   68.38 -0.2524 -0.0101  0.2422  1247.0783  0.122598 -475.007663 -474.998685 -474.997741 -475.042348  31.648 -1565.191934 -1573.778139 -1582.668059 -1456.938474
22985    gdb_22986                CC(=O)C1NCC1=NO       2.50411    1.168650    0.968020   2.9681   73.15 -0.2312 -0.0210  0.2103  1257.8364  0.133619 -455.087920 -455.078511 -455.077567 -455.123223  33.344 -1603.282985 -1612.487287 -1621.970203 -1488.679761
22986    gdb_22987                CC(=NO)C1NCC1=O       2.63655    1.216940    0.931060   2.5014   72.73 -0.2431 -0.0239  0.2192  1259.3687  0.133344 -455.089862 -455.080368 -455.079424 -455.125642  33.427 -1604.501607 -1613.652571 -1623.135487 -1490.197706
22987    gdb_22988                CC(=O)C1OCC1=NO       2.50623    1.253620    0.946510   3.3876   69.89 -0.2409 -0.0296  0.2113  1232.7511  0.120807 -474.966215 -474.956935 -474.955991 -475.001146  32.419 -1539.182941 -1547.579639 -1556.469559 -1431.083848
22988    gdb_22989                NC(=O)C1CCC1=NO       2.62088    1.252870    0.900720   2.9255   72.96 -0.2398 -0.0097  0.2301  1253.4505  0.135144 -455.128494 -455.119434 -455.118490 -455.163085  33.220 -1628.743535 -1638.166838 -1647.649754 -1513.693525
22989    gdb_22990                NC(=O)C1NCC1=NO       2.77648    1.226840    0.887490   3.7407   69.65 -0.2286 -0.0137  0.2149  1244.2751  0.123709 -471.160433 -471.151470 -471.150526 -471.194707  32.646 -1500.181374 -1508.776365 -1517.666285 -1391.309817
22990    gdb_22991                NC(=O)C1OCC1=NO       2.73623    1.252760    0.916000   4.6588   66.04 -0.2420 -0.0213  0.2207  1209.0873  0.110940 -491.037396 -491.028536 -491.027592 -491.071771  31.719 -1435.245487 -1443.016559 -1451.313483 -1333.174873
22991    gdb_22992                 CC(C)C1CCC1=NO       2.56824    1.114360    0.817250   0.7182   86.72 -0.2409  0.0083  0.2492  1452.4765  0.192186 -404.308206 -404.298064 -404.297120 -404.343418  37.747 -2026.109217 -2039.297573 -2051.745470 -1878.585616
22992    gdb_22993                 CC(C)C1NCC1=NO       2.64386    1.116100    0.824630   1.0319   83.46 -0.2295  0.0030  0.2325  1425.8243  0.180979 -420.346838 -420.336854 -420.335910 -420.381748  36.971 -1901.746973 -1914.145296 -1926.000196 -1760.411239
22993    gdb_22994                 CC(C)C1OCC1=NO       2.71364    1.116750    0.834310   1.1045   79.69 -0.2463 -0.0024  0.2439  1399.8575  0.168349 -440.227677 -440.217797 -440.216852 -440.262545  36.060 -1839.243312 -1850.818343 -1862.079619 -1704.618786
22994    gdb_22995                 CC(O)C1CCC1=NO       2.18962    1.302960    0.999770   1.2473   78.90 -0.2494  0.0002  0.2496  1273.2218  0.169107 -440.235874 -440.226175 -440.225231 -440.270592  36.165 -1844.387003 -1856.075613 -1867.337517 -1709.668351
22995    gdb_22996                 CC(O)C1NCC1=NO       2.23765    1.288360    0.999980   2.4265   75.48 -0.2310 -0.0054  0.2256  1257.7859  0.157515 -456.270395 -456.260718 -456.259774 -456.305187  35.586 -1717.445070 -1728.258305 -1738.927213 -1589.150227
22996    gdb_22997                 CC(O)C1OCC1=NO       3.08700    1.041580    0.921020   2.0440   71.81 -0.2491 -0.0093  0.2398  1301.4049  0.145134 -476.151925 -476.142438 -476.141494 -476.186564  34.519 -1655.375017 -1665.418926 -1675.494838 -1533.721730
22997    gdb_22998                 CC(=NO)C1CCC1O       2.40590    1.284440    1.002520   2.1817   78.21 -0.2413  0.0018  0.2431  1256.1384  0.169521 -440.238262 -440.228665 -440.227721 -440.273260  35.614 -1845.885494 -1857.638111 -1868.900015 -1711.342545
22998    gdb_22999                 CC(=NO)C1NCC1O       3.17007    1.006020    0.939360   1.6707   76.24 -0.2372  0.0054  0.2426  1320.8430  0.158260 -456.273645 -456.264165 -456.263221 -456.308194  35.120 -1719.484474 -1730.421328 -1741.090236 -1591.037147
22999    gdb_23000                 CC(=NO)C1OCC1O       2.74556    1.262030    0.939230   1.5426   71.52 -0.2530 -0.0070  0.2461  1240.7607  0.145138 -476.156450 -476.146874 -476.145930 -476.191973  34.145 -1658.214495 -1668.202556 -1678.278468 -1537.115926
23000    gdb_23001                 CC1CCC1C(C)=NO       2.72743    1.064560    0.972990   0.5854   85.36 -0.2360  0.0164  0.2524  1356.8878  0.192364 -404.308490 -404.298292 -404.297347 -404.344040  37.533 -2026.287429 -2039.440646 -2051.887914 -1878.975927
23001    gdb_23002                 CC1COC1C(C)=NO       2.91821    1.052980    0.971430   1.6942   78.76 -0.2407  0.0002  0.2409  1316.3081  0.168763 -440.229562 -440.219645 -440.218701 -440.265141  35.713 -1840.426166 -1851.977979 -1863.239883 -1706.247799
23002    gdb_23003                 CC1OCC1C(C)=NO       2.69904    1.107970    0.983800   1.9008   77.99 -0.2412  0.0058  0.2470  1298.0989  0.168631 -440.231192 -440.221230 -440.220286 -440.266977  35.738 -1841.449006 -1852.972581 -1864.234485 -1707.399906
23003    gdb_23004                CC1CC1C(=NO)C#C       2.36657    1.171940    1.002900   0.4394   84.12 -0.2327 -0.0337  0.1990  1281.2105  0.144813 -401.862423 -401.852773 -401.851829 -401.897245  35.655 -1747.061612 -1757.004492 -1767.080404 -1626.035206
23004    gdb_23005                CC1NC1C(=NO)C#C       2.56296    1.168930    0.972790   1.1399   80.83 -0.2319 -0.0347  0.1972  1266.3793  0.133488 -417.902385 -417.892902 -417.891958 -417.936883  34.791 -1623.533955 -1632.692449 -1642.175365 -1508.681611
23005    gdb_23006                CN1CC1C(=NO)C#C       2.44360    1.207300    1.016560   1.1231   81.01 -0.2285 -0.0445  0.1840  1237.7156  0.133099 -417.891476 -417.882017 -417.881072 -417.926209  34.576 -1616.688460 -1625.862014 -1635.344302 -1501.983580
23006    gdb_23007                ON=C(C#C)C1CC1O       2.63213    1.205330    0.952520   1.6237   78.24 -0.2346 -0.0467  0.1879  1235.5917  0.121409 -437.787035 -437.777973 -437.777029 -437.820989  33.968 -1563.421731 -1571.955853 -1580.845773 -1454.965585
23007    gdb_23008                 CC1CC1C(CO)=NO       2.52098    1.139330    0.968580   1.1346   79.42 -0.2394 -0.0052  0.2342  1309.0784  0.169587 -440.224455 -440.214663 -440.213718 -440.259181  36.564 -1837.221478 -1848.851730 -1860.113006 -1702.507846
23008    gdb_23009                 CCC(=NO)C1CC1C       2.39329    1.108770    0.969450   0.5857   85.90 -0.2317  0.0159  0.2476  1387.2342  0.192453 -404.302591 -404.292307 -404.291363 -404.337841  38.324 -2022.585754 -2035.685004 -2048.132900 -1875.085998
23009    gdb_23010                 CCC(=NO)C1CC1O       2.02676    1.342200    0.939270   0.9268   78.20 -0.2346  0.0103  0.2449  1317.6487  0.167983 -440.223273 -440.212931 -440.211986 -440.259438  37.423 -1836.479762 -1847.764884 -1859.026160 -1702.669115
23010    gdb_23011                 CCC(=NO)C1CN1C       2.48941    1.088930    0.943560   1.0835   82.97 -0.2241 -0.0029  0.2212  1377.2121  0.180550 -420.335761 -420.325523 -420.324579 -420.371601  37.266 -1894.796056 -1907.034992 -1918.889892 -1754.043905
23011    gdb_23012                 CCC(=NO)C1NC1C       2.21294    1.217800    0.990080   1.3356   81.85 -0.2421  0.0079  0.2500  1322.9707  0.180883 -420.345685 -420.335391 -420.334447 -420.381585  37.463 -1901.023455 -1913.227250 -1925.082150 -1760.308955
23012    gdb_23013                 CCC(=NO)C1OC1C       1.99742    1.268680    0.978560   1.2774   78.46 -0.2440  0.0047  0.2487  1328.6666  0.167635 -440.231194 -440.220911 -440.219967 -440.267074  36.925 -1841.450261 -1852.772406 -1864.034310 -1707.460774
23013    gdb_23014                CC(=NO)C1CC1C#C       2.26250    1.209690    1.066810   0.7746   81.57 -0.2321  0.0074  0.2395  1238.7817  0.144394 -401.865300 -401.855450 -401.854505 -401.900787  35.876 -1748.866955 -1758.684334 -1768.759618 -1628.257843
23014    gdb_23015                CC(=NO)C1CC1C#N       2.36809    1.319720    0.911800   4.4735   76.54 -0.2515 -0.0011  0.2504  1260.3430  0.134066 -417.969081 -417.959532 -417.958587 -418.005067  33.677 -1665.386296 -1674.503374 -1683.985662 -1551.467684
23015    gdb_23016                CC(=NO)C1NC1C#C       2.84542    1.058920    0.902330   1.2308   79.62 -0.2334  0.0024  0.2358  1309.9712  0.133319 -417.904077 -417.894579 -417.893635 -417.938704  34.859 -1624.595701 -1633.744782 -1643.227698 -1509.824305
23016    gdb_23017                CC(=NO)C1NC1C#N       2.91357    1.061440    0.905170   4.2095   74.41 -0.2506 -0.0131  0.2375  1281.2901  0.122940 -434.010075 -434.000910 -433.999966 -434.044628  32.789 -1542.506228 -1550.975090 -1559.865010 -1434.065770
23017    gdb_23018                CC(=NO)C1CC1C=O       2.47306    1.162710    0.846540   3.6083   77.55 -0.2393 -0.0080  0.2313  1348.9548  0.144687 -439.044129 -439.034381 -439.033437 -439.080114  34.526 -1724.407910 -1734.288666 -1744.364578 -1603.855273
23018    gdb_23019                CC(=NO)C1CN1C=O       2.57153    1.092240    1.004000   3.5891   73.45 -0.2510 -0.0185  0.2325  1261.5049  0.133318 -455.093538 -455.083949 -455.083005 -455.129320  33.368 -1606.808331 -1615.899681 -1625.382597 -1492.505684
23019    gdb_23020                CC(=NO)C1NC1C=O       2.41620    1.218290    0.861530   3.4999   73.74 -0.2434 -0.0168  0.2266  1309.9770  0.133262 -455.082360 -455.072768 -455.071824 -455.118100  33.725 -1599.794035 -1608.883503 -1618.366419 -1485.465033
23020    gdb_23021                 CC(=NO)C1CC1CO       2.71941    0.977500    0.769700   1.7721   79.30 -0.2371  0.0104  0.2475  1492.9396  0.168307 -440.224813 -440.214351 -440.213407 -440.261488  37.225 -1837.446126 -1848.655947 -1859.917851 -1703.955509
23021    gdb_23022                 CC(=NO)C1NC1CO       2.67189    0.987070    0.811320   2.1497   75.22 -0.2451  0.0028  0.2480  1439.0304  0.157197 -456.268907 -456.258630 -456.257686 -456.306314  36.129 -1716.511336 -1726.948066 -1737.616974 -1589.857430
23022    gdb_23023                 CC(=NO)C1OC1CO       3.59083    0.828920    0.779090   1.4273   73.02 -0.2471 -0.0081  0.2390  1485.3246  0.144845 -476.151442 -476.141628 -476.140684 -476.186901  35.232 -1655.071930 -1664.910644 -1674.986556 -1533.933200
23023    gdb_23024                 CCC1CC1C(C)=NO       2.69529    0.971280    0.767350   0.5033   86.49 -0.2338  0.0149  0.2486  1559.7822  0.191552 -404.304200 -404.293471 -404.292527 -404.341283  38.558 -2023.595416 -2036.415425 -2048.863321 -1877.245884
23024    gdb_23025                 CCC1NC1C(C)=NO       3.39216    0.822460    0.773440   1.1691   84.30 -0.2301  0.0098  0.2399  1578.4480  0.180899 -420.349023 -420.338793 -420.337848 -420.384637  37.453 -1903.118080 -1915.362036 -1927.216308 -1762.224112
23025    gdb_23026                 CCC1OC1C(C)=NO       3.50118    0.835680    0.782720   1.4524   80.49 -0.2400 -0.0016  0.2384  1543.0001  0.168055 -440.231574 -440.221421 -440.220477 -440.267262  36.705 -1841.688714 -1853.092435 -1864.354339 -1707.578746
23026    gdb_23027                 CCN1CC1C(C)=NO       2.65059    0.963490    0.902350   0.9671   83.47 -0.2249 -0.0019  0.2230  1447.6238  0.179956 -420.339967 -420.329522 -420.328577 -420.376379  37.466 -1897.435359 -1909.544400 -1921.398673 -1757.042143
23027    gdb_23028                 COC1CC1C(C)=NO       2.61163    1.040990    0.915530   0.8681   80.60 -0.2197  0.0147  0.2344  1368.3175  0.168208 -440.219683 -440.209549 -440.208604 -440.255212  36.725 -1834.227005 -1845.642648 -1856.903925 -1700.017262
23028    gdb_23029                CC(=NO)C1=CCCC1       3.72613    0.972750    0.789150   0.4489   89.12 -0.2161 -0.0215  0.1946  1454.7401  0.170577 -403.137766 -403.128359 -403.127415 -403.172986  34.448 -1919.499203 -1931.371673 -1942.633577 -1785.351584
23029    gdb_23030                CC(=NO)C1=CCOC1       3.86449    0.980650    0.793800   1.9125   82.07 -0.2234 -0.0324  0.1910  1400.0397  0.146329 -439.054116 -439.044838 -439.043894 -439.089369  32.869 -1730.674842 -1740.850528 -1750.926440 -1609.662869
23030    gdb_23031                CC(=NO)C1=NCCN1       3.90694    1.032410    0.832140   2.1995   80.38 -0.2152 -0.0317  0.1835  1361.0342  0.148247 -435.248597 -435.239639 -435.238695 -435.282605  32.714 -1691.838310 -1702.214171 -1712.290083 -1569.684898
23031    gdb_23032                CC(=NO)C1=NCCO1       3.98503    1.041900    0.838880   0.9948   76.97 -0.2379 -0.0357  0.2022  1339.0388  0.135493 -455.124535 -455.115535 -455.114590 -455.159315  31.595 -1626.259227 -1635.720180 -1645.202469 -1511.327816
23032    gdb_23033                CC(=NO)C1CC=CC1       3.50210    1.007260    0.851680   0.4855   83.24 -0.2349  0.0179  0.2528  1383.3351  0.170210 -403.125842 -403.116516 -403.115571 -403.160769  34.412 -1912.016785 -1923.940084 -1935.201360 -1777.685306
23033    gdb_23034                CC(=NO)C1CN=CO1       4.19337    0.961320    0.946190   1.3971   72.42 -0.2502 -0.0059  0.2443  1272.2884  0.135443 -455.118511 -455.109614 -455.108670 -455.153406  31.515 -1622.479113 -1632.004699 -1641.487615 -1507.619865
23034    gdb_23035                CC(=NO)C1CCC=C1       3.44066    1.007770    0.858070   0.4995   84.02 -0.2392  0.0134  0.2526  1389.3076  0.170263 -403.125272 -403.115963 -403.115019 -403.160058  34.417 -1911.659105 -1923.593071 -1934.854976 -1777.239147
23035    gdb_23036                CC(=NO)C1COC=N1       3.39968    1.096900    0.918120   1.0838   71.94 -0.2500  0.0026  0.2525  1260.0188  0.135540 -455.117345 -455.108370 -455.107425 -455.152903  31.484 -1621.747437 -1631.224078 -1640.706367 -1507.304228
23036    gdb_23037                CC(=NO)C1OCC=C1       4.10279    0.955820    0.937820   1.7044   77.85 -0.2390 -0.0034  0.2356  1308.8730  0.146089 -439.046903 -439.037794 -439.036850 -439.081639  32.834 -1726.148620 -1736.430355 -1746.506267 -1604.812224
23037    gdb_23038                 CC(=NO)C1CCCC1       3.44686    0.943970    0.803570   0.5981   85.29 -0.2375  0.0193  0.2568  1486.4854  0.194131 -404.333128 -404.323232 -404.322288 -404.369243  36.002 -2041.747996 -2055.090720 -2067.538616 -1894.791036
23038    gdb_23039                 CC(=NO)C1CCCO1       2.94985    1.144220    0.960040   1.1205   77.94 -0.2428  0.0118  0.2546  1289.8490  0.170358 -440.255401 -440.245921 -440.244977 -440.290901  34.269 -1856.640371 -1868.466406 -1879.728310 -1722.412431
23039    gdb_23040                 CC(=NO)C1CCOC1       3.55327    0.954720    0.814780   1.2622   78.17 -0.2414  0.0100  0.2514  1424.3605  0.170240 -440.251682 -440.241988 -440.241043 -440.287958  34.309 -1854.306665 -1865.998413 -1877.259689 -1720.565672
23040    gdb_23041                 CC(=NO)C1COCO1       3.38368    1.051830    0.884540   1.1578   70.96 -0.2548  0.0018  0.2566  1309.9817  0.146519 -476.176692 -476.167398 -476.166454 -476.212660  32.551 -1670.916532 -1681.081551 -1691.157463 -1550.097205
23041    gdb_23042               CC(=NO)C1C(O)C1O       2.40795    1.219380    1.144740   2.5190   72.70 -0.2268 -0.0154  0.2114  1183.6547  0.144436 -476.158437 -476.148700 -476.147755 -476.193116  35.932 -1659.461356 -1669.348388 -1679.423672 -1537.833169
23042    gdb_23043               CC1C(C)C1C(C)=NO       2.29496    1.102170    1.057020   0.4815   86.79 -0.2250  0.0098  0.2348  1344.4510  0.191416 -404.305202 -404.294341 -404.293397 -404.341953  39.187 -2024.224180 -2036.961357 -2049.409253 -1877.666315
23043    gdb_23044               CC1C(N1C)C(C)=NO       3.09261    0.859240    0.824740   1.2690   85.54 -0.2210  0.0131  0.2341  1533.6296  0.179445 -420.345298 -420.334679 -420.333735 -420.380964  38.394 -1900.780609 -1912.780464 -1924.635364 -1759.919272
23044    gdb_23045               CC1C(O)C1C(C)=NO       2.35810    1.178620    1.082730   2.0293   79.44 -0.2318 -0.0041  0.2277  1261.6531  0.168072 -440.234841 -440.224586 -440.223642 -440.270527  37.284 -1843.738786 -1855.078501 -1866.340405 -1709.627563
23045    gdb_23046               C1CC2(C1)CCC2=NO       3.00676    1.157810    0.974880   0.7120   83.63 -0.2376  0.0040  0.2416  1278.6315  0.170362 -403.087814 -403.078910 -403.077965 -403.122524  33.486 -1888.153873 -1900.341981 -1911.603257 -1753.686225
23046    gdb_23047                 ON=C1CCC11CCO1       2.85516    1.261610    1.021390   1.6673   76.54 -0.2421 -0.0088  0.2333  1202.6475  0.146542 -439.011288 -439.002649 -439.001705 -439.045435  31.802 -1703.799887 -1714.376551 -1724.452463 -1582.093889
23047    gdb_23048               C1CC2(C1=NO)COC2       2.88263    1.206540    0.982420   1.9387   75.96 -0.2471 -0.0070  0.2401  1224.8625  0.146546 -439.005189 -438.996469 -438.995525 -439.040047  31.665 -1699.972709 -1710.498545 -1720.574457 -1578.712870
23048    gdb_23049             C1CC2(C1)C(=NO)CN2       2.67295    1.317100    1.035710   1.1675   79.75 -0.2251  0.0039  0.2290  1203.7102  0.159260 -419.128517 -419.119910 -419.118966 -419.161918  32.775 -1765.091201 -1776.576498 -1787.245406 -1636.179517
23049    gdb_23050             C1C(=NO)C2(N1)COC2       2.95101    1.215930    0.994130   2.0704   72.52 -0.2369 -0.0084  0.2285  1197.7537  0.135298 -455.044384 -455.035927 -455.034983 -455.078043  30.997 -1575.963753 -1585.765444 -1595.248360 -1460.328905
23050    gdb_23051             C1CC2(C1)C(=NO)CO2       2.76352    1.296390    1.032610   1.0458   76.14 -0.2425 -0.0020  0.2405  1192.1713  0.146558 -439.011116 -439.002609 -439.001664 -439.044573  31.871 -1703.691955 -1714.351450 -1724.426735 -1581.552976
23051    gdb_23052             C1C(=NO)C2(O1)COC2       3.05773    1.203060    0.994320   2.2098   68.97 -0.2546 -0.0152  0.2394  1183.5458  0.122645 -474.925577 -474.917254 -474.916310 -474.959140  30.078 -1513.682230 -1522.679454 -1531.569374 -1404.724705
23052    gdb_23053                 CC1CC11CCC1=NO       3.03586    1.075850    0.924940   1.0017   85.29 -0.2258  0.0082  0.2340  1343.6264  0.169318 -403.089853 -403.080477 -403.079533 -403.124137  35.139 -1889.433364 -1901.325287 -1912.587191 -1754.698397
23053    gdb_23054                 CC1CC11NCC1=NO       3.15664    1.072860    0.935580   1.0169   81.86 -0.2161  0.0034  0.2196  1318.2373  0.157944 -419.125731 -419.116469 -419.115525 -419.159818  34.455 -1763.342961 -1774.417239 -1785.086147 -1634.861748
23054    gdb_23055                 CC1CC11OCC1=NO       3.29441    1.066920    0.940370   0.8325   78.43 -0.2262 -0.0020  0.2242  1299.4540  0.145250 -439.005431 -438.996343 -438.995399 -439.039300  33.570 -1700.124566 -1710.419479 -1720.495391 -1578.244121
23055    gdb_23056                 CC1NC11CCC1=NO       3.13249    1.081370    0.918970   0.9678   82.06 -0.2283 -0.0034  0.2249  1324.6514  0.158117 -419.134678 -419.125493 -419.124549 -419.168737  34.232 -1768.957284 -1780.079881 -1790.748789 -1640.458501
23056    gdb_23057                 CC1OC11CCC1=NO       3.25591    1.069620    0.911560   1.9173   78.28 -0.2432 -0.0115  0.2317  1316.4717  0.145165 -439.015935 -439.006852 -439.005908 -439.049961  33.530 -1706.715921 -1717.013971 -1727.089883 -1584.933994
23057    gdb_23058                 ON=C1CCC11CC1O       2.27983    1.477970    1.037560   1.8287   77.46 -0.2315 -0.0047  0.2268  1174.5728  0.145934 -439.013620 -439.004777 -439.003833 -439.047092  33.621 -1705.263238 -1715.711890 -1725.787802 -1583.133671
23058    gdb_23059                 ON=C1CNC11CC1O       2.33298    1.461620    1.041330   1.1972   73.70 -0.2200 -0.0087  0.2113  1154.8347  0.134484 -455.047355 -455.038600 -455.037656 -455.080703  33.040 -1577.828082 -1587.442775 -1596.925691 -1461.998079
23059    gdb_23060                 ON=C1COC11CC1O       2.38371    1.448050    1.034280   1.8966   70.22 -0.2308 -0.0152  0.2156  1143.3494  0.121544 -474.925768 -474.917054 -474.916109 -474.959157  32.342 -1513.802084 -1522.553952 -1531.443245 -1404.735372
23060    gdb_23061               CC(=NO)C12CC1CC2       3.30985    1.082630    0.973740   0.4842   83.31 -0.2258  0.0132  0.2390  1296.1364  0.169567 -403.085571 -403.076237 -403.075293 -403.120530  34.650 -1886.746371 -1898.664649 -1909.926553 -1752.434972
23061    gdb_23062               CC(=NO)C12CC1CO2       3.57220    1.143950    0.957100   1.5231   77.35 -0.2246 -0.0061  0.2185  1237.9281  0.145673 -439.002630 -438.993731 -438.992787 -439.036738  33.019 -1698.366914 -1708.780426 -1718.856338 -1576.636443
23062    gdb_23063               CC(=NO)C12CC1OC2       3.45346    1.077050    0.960480   1.6148   75.69 -0.2333  0.0024  0.2357  1258.3555  0.145343 -438.997757 -438.988632 -438.987688 -439.032996  33.112 -1695.309062 -1705.580757 -1715.656669 -1574.288304
23063    gdb_23064               CC(=NO)C12CCC1N2       3.41705    1.129870    0.932200   1.2620   80.78 -0.2288  0.0073  0.2361  1278.7106  0.158550 -419.132340 -419.123364 -419.122420 -419.166354  33.641 -1767.490168 -1778.743914 -1789.412822 -1638.963147
23064    gdb_23065               CC(=NO)C12CCC1O2       3.52500    1.126960    0.931820   1.5683   77.26 -0.2325 -0.0034  0.2291  1262.6756  0.145524 -439.012882 -439.003959 -439.003015 -439.046854  33.145 -1704.800136 -1715.198588 -1725.274500 -1582.984324
23065    gdb_23066        CC(=N[O-])C12C[NH+]1CC2       3.62253    1.015770    0.818460   3.9519   84.77 -0.2035 -0.0817  0.1218  1385.0584  0.158617 -419.154391 -419.145262 -419.144317 -419.188842  33.117 -1781.327369 -1792.485106 -1803.153387 -1653.074569
23066    gdb_23067               CC12CC3C1C2C3=NO       4.44399    1.117090    1.042550   1.7605   80.70 -0.2227  0.0301  0.2528  1191.8004  0.147082 -401.858068 -401.850020 -401.849076 -401.890319  31.664 -1744.328810 -1755.276960 -1765.352872 -1621.689079
23067    gdb_23068               CC12CC3N1C2C3=NO       4.67651    1.128490    1.044660   1.6898   77.50 -0.2284  0.0109  0.2392  1168.7940  0.135613 -417.907836 -417.899914 -417.898969 -417.940028  30.681 -1626.954507 -1637.092542 -1646.574831 -1510.655126
23068    gdb_23069               CC12OC3C1C2C3=NO       4.65331    1.138560    1.071250   2.2228   73.28 -0.2303  0.0153  0.2457  1141.2159  0.122581 -437.769638 -437.761778 -437.760833 -437.801801  30.386 -1552.504957 -1561.793345 -1570.682637 -1442.924943
23069    gdb_23070               ON=C1C2C3C1CC23O       4.53539    1.123020    1.048900   0.8607   73.03 -0.2227  0.0260  0.2487  1134.4132  0.123543 -437.779977 -437.772309 -437.771365 -437.811847  30.412 -1558.992772 -1568.401642 -1577.291562 -1449.228898
23070    gdb_23071                 CC1CC2C1CC2=NO       3.43389    1.049130    0.969060   1.1130   83.25 -0.2369  0.0095  0.2464  1302.3696  0.170326 -403.084631 -403.075855 -403.074911 -403.118643  33.671 -1886.156512 -1898.424941 -1909.686845 -1751.250862
23071    gdb_23072                 CC1CC2N1CC2=NO       3.39759    1.099450    1.009370   1.3151   79.60 -0.2167  0.0004  0.2172  1248.6657  0.158729 -419.117325 -419.108735 -419.107791 -419.151061  32.724 -1758.068120 -1769.564085 -1780.232993 -1629.366652
23072    gdb_23073                 CC1OC2C1CC2=NO       3.49630    1.083830    1.022310   2.0359   76.51 -0.2440 -0.0068  0.2372  1231.5598  0.146607 -439.007500 -438.999095 -438.998151 -439.040810  31.892 -1701.422883 -1712.146384 -1722.222296 -1579.191659
23073    gdb_23074               ON=C1CC2C(O)CC12       3.60857    1.042930    0.962920   0.6462   75.78 -0.2435  0.0032  0.2468  1253.6934  0.146892 -439.010285 -439.001807 -439.000863 -439.043858  32.406 -1703.170495 -1713.848188 -1723.924100 -1581.104307
23074    gdb_23075               CC1C2CC(CC12)=NO       2.93731    1.192620    1.140480   0.8136   81.39 -0.2376  0.0108  0.2484  1187.8490  0.171219 -403.115267 -403.106616 -403.105672 -403.148493  33.497 -1905.380878 -1917.727745 -1928.989649 -1769.982006
23075    gdb_23076               ON=C1CC2C(O)C2C1       2.95975    1.255120    1.194460   1.5242   74.13 -0.2392 -0.0019  0.2373  1111.9062  0.147595 -439.037039 -439.028617 -439.027673 -439.070081  32.274 -1719.958871 -1730.671705 -1740.747617 -1597.559475
23076    gdb_23077                ON=C1CC2CCC2=C1       4.52930    1.057950    0.898110   1.8978   86.51 -0.2111 -0.0217  0.1894  1281.1376  0.148578 -401.898817 -401.891004 -401.890060 -401.931169  30.639 -1769.899175 -1780.994789 -1791.070701 -1647.322822
23077    gdb_23078                ON=C1CC2CNC2=C1       4.75796    1.060710    0.898980   2.7868   82.90 -0.1939 -0.0045  0.1894  1252.3239  0.137724 -417.943831 -417.936205 -417.935261 -417.975890  29.905 -1649.541693 -1659.865471 -1669.348388 -1533.158854
23078    gdb_23079                ON=C1CC2OCC2=C1       4.87326    1.058700    0.904670   1.0703   78.42 -0.2257 -0.0380  0.1878  1229.9302  0.124648 -437.809254 -437.801707 -437.800763 -437.841383  28.982 -1577.364353 -1586.849152 -1595.739072 -1467.763004
23079    gdb_23080                ON=C1CN2CCC2=C1       4.96902    1.059860    0.899380   2.7255   83.21 -0.1869 -0.0108  0.1761  1258.0554  0.137182 -417.948791 -417.941063 -417.940119 -417.980955  29.820 -1652.654138 -1662.913910 -1672.396826 -1536.337187
23080    gdb_23081                 ON=C1CC2CCC2C1       3.15319    1.202070    1.082650   0.9163   81.29 -0.2387  0.0123  0.2509  1195.9015  0.172284 -403.116107 -403.107945 -403.107000 -403.149519  31.854 -1905.907985 -1918.561704 -1929.822981 -1770.625830
23081    gdb_23082                 ON=C1CC2COC2C1       3.30953    1.223240    1.101110   1.7396   74.44 -0.2442  0.0063  0.2504  1143.2530  0.148573 -439.039920 -439.032099 -439.031155 -439.072663  30.077 -1721.766724 -1732.856691 -1742.932603 -1599.179704
23082    gdb_23083             CC12C3CC1C(=NO)C23       3.11836    1.279450    1.162490   1.8265   80.64 -0.2213  0.0293  0.2506  1132.9206  0.147408 -401.858639 -401.850578 -401.849634 -401.891019  31.507 -1744.687118 -1755.627110 -1765.703022 -1622.128335
23083    gdb_23084               CC12C3N1CC2C3=NO       3.37608    1.250570    1.161610   1.5794   77.04 -0.2286  0.0131  0.2418  1115.8576  0.135604 -417.896475 -417.888537 -417.887593 -417.928780  30.660 -1619.825377 -1629.953372 -1639.436288 -1503.596905
23084    gdb_23085             CC12C3OC1C(=NO)C23       3.14771    1.303910    1.174750   2.5103   73.09 -0.2297  0.0135  0.2432  1093.0436  0.122911 -437.766222 -437.758330 -437.757386 -437.798561  30.225 -1550.361386 -1559.629694 -1568.519614 -1440.891813
23085    gdb_23086               ON=C1C2C3CC1C23O       3.26621    1.267340    1.161670   0.7250   72.84 -0.2253  0.0228  0.2481  1086.0982  0.123752 -437.776686 -437.768993 -437.768049 -437.808684  30.325 -1556.927640 -1566.320822 -1575.210742 -1447.244087
23086    gdb_23087               ON=C1C2C3NC1C23O       3.19686    1.305470    1.171070   3.0891   69.49 -0.2233  0.0185  0.2418  1062.1568  0.112347 -453.803915 -453.796379 -453.795435 -453.835791  29.576 -1425.409911 -1434.012432 -1442.309356 -1322.027176
23087    gdb_23088               ON=C1C2C3OC1C23O       3.26344    1.303780    1.175940   2.0093   65.60 -0.2366  0.0078  0.2444  1045.0698  0.099424 -473.684079 -473.676644 -473.675700 -473.715918  28.873 -1362.482681 -1370.260028 -1377.963956 -1265.814292
23088    gdb_23089                 ON=C1C=CCC1C#C       2.18677    1.531590    0.956590   1.3725   81.97 -0.2256 -0.0324  0.1932  1194.2204  0.123289 -400.686482 -400.677982 -400.677038 -400.720211  31.808 -1636.999671 -1645.887081 -1654.777001 -1528.658360
23089    gdb_23090                 ON=C1C=CCC1C#N       2.19987    1.542190    0.964550   4.3550   76.96 -0.2411 -0.0481  0.1930  1165.0799  0.113131 -416.794287 -416.786188 -416.785244 -416.827717  29.631 -1556.044107 -1564.293968 -1572.590892 -1453.892545
23090    gdb_23091                 ON=C1C=CNC1C#C       2.37929    1.467100    0.998220   1.9976   79.03 -0.1965 -0.0202  0.1763  1152.3317  0.112056 -416.733530 -416.725190 -416.724246 -416.766578  31.382 -1517.918543 -1526.017174 -1534.314098 -1415.527272
23091    gdb_23092                 ON=C1C=CNC1C#N       2.40143    1.473910    1.006570   3.4446   73.98 -0.2133 -0.0378  0.1755  1124.1200  0.101733 -432.839012 -432.831041 -432.830097 -432.871858  29.322 -1435.505276 -1442.946278 -1450.650206 -1339.364622
23092    gdb_23093                 ON=C1CC=CC1C#C       2.24849    1.494460    0.972390   0.9558   79.12 -0.2457  0.0019  0.2475  1186.1260  0.122792 -400.680712 -400.672225 -400.671280 -400.714193  31.951 -1633.378944 -1642.274512 -1651.163804 -1524.882011
23093    gdb_23094                 ON=C1CC=CC1C#N       2.25355    1.510500    0.977460   4.3070   73.92 -0.2625 -0.0164  0.2461  1158.0621  0.112594 -416.788435 -416.780342 -416.779398 -416.821700  29.779 -1552.371925 -1560.625551 -1568.922475 -1450.116823
23094    gdb_23095                 C#CC1=CCCC1=NO       2.32317    1.610490    0.962350   1.2654   85.65 -0.2163 -0.0404  0.1759  1174.0437  0.123104 -400.693574 -400.684894 -400.683950 -400.728976  32.030 -1641.449965 -1650.224423 -1659.114343 -1534.158476
23095    gdb_23096             C1CC(=NO)C(=C1)C#N       2.35303    1.624910    0.972630   4.5695   79.39 -0.2392 -0.0631  0.1760  1142.8162  0.112958 -416.799583 -416.791343 -416.790399 -416.833239  29.850 -1559.367395 -1567.528777 -1575.825701 -1457.357650
23096    gdb_23097                 C#CC1=CNCC1=NO       2.29570    1.650630    0.967970   2.9974   83.63 -0.1850 -0.0245  0.1605  1145.2164  0.112035 -416.742988 -416.734512 -416.733568 -416.775926  31.846 -1523.853523 -1531.866813 -1540.163737 -1421.393226
23097    gdb_23098             C1C(=NO)C(=CN1)C#N       2.32133    1.668730    0.977890   6.4348   77.15 -0.2075 -0.0428  0.1646  1113.7545  0.101894 -432.851568 -432.843422 -432.842478 -432.884402  29.663 -1443.384279 -1450.715467 -1458.419395 -1347.236095
23098    gdb_23099                  ON=C1CCCC1C#C       2.29289    1.365790    1.012980   0.9895   80.81 -0.2443  0.0017  0.2460  1213.6511  0.146913 -401.890588 -401.881776 -401.880832 -401.924256  33.430 -1764.735403 -1775.204136 -1785.280048 -1642.984852
23099    gdb_23100                  ON=C1CCCC1C#N       2.29742    1.379390    1.011780   4.0861   75.67 -0.2619 -0.0169  0.2450  1189.5412  0.136704 -417.998556 -417.990123 -417.989178 -418.032062  31.276 -1683.882123 -1693.699502 -1703.181790 -1568.407290
23100    gdb_23101                  ON=C1CCNC1C#N       2.05493    1.713960    1.095400   4.7109   71.52 -0.2538 -0.0204  0.2334  1101.0893  0.125359 -434.031596 -434.023263 -434.022319 -434.064916  30.705 -1556.010849 -1565.001798 -1573.891718 -1446.796673
23101    gdb_23102                  ON=C1CCOC1C#C       2.03643    1.729280    1.096580   1.2290   73.01 -0.2527 -0.0069  0.2458  1105.8137  0.122905 -437.804571 -437.795997 -437.795053 -437.838046  31.819 -1574.425729 -1583.266075 -1592.155995 -1465.669006
23102    gdb_23103                  ON=C1CCOC1C#N       2.07838    1.748750    1.102220   3.8575   68.05 -0.2717 -0.0261  0.2457  1077.4516  0.112539 -453.910735 -453.902513 -453.901569 -453.943991  29.802 -1492.440423 -1500.612472 -1508.909396 -1389.923650
23103    gdb_23104                  ON=C1CNCC1C#N       2.05606    1.543200    0.926420   4.1141   72.50 -0.2494 -0.0157  0.2337  1203.7695  0.125505 -434.033906 -434.025551 -434.024607 -434.067419  30.644 -1557.460395 -1566.437539 -1575.327459 -1448.367328
23104    gdb_23105                  ON=C1COCC1C#C       2.33152    1.397780    1.016360   1.0359   74.06 -0.2496 -0.0084  0.2412  1171.0795  0.122907 -437.804243 -437.795653 -437.794709 -437.837760  31.763 -1574.219906 -1583.050212 -1591.940132 -1465.489539
23105    gdb_23106                  ON=C1COCC1C#N       2.34305    1.407920    1.015810   4.1584   69.00 -0.2714 -0.0273  0.2441  1146.9280  0.112664 -453.910821 -453.902615 -453.901671 -453.944158  29.630 -1492.494388 -1500.676478 -1508.973402 -1390.028444
23106    gdb_23107             C1CC(=NO)C(=C1)C=O       1.90533    1.758750    0.925970   2.8046   77.87 -0.2341 -0.0678  0.1663  1198.8455  0.123505 -437.871967 -437.863355 -437.862410 -437.906419  30.756 -1616.717325 -1625.533827 -1634.423119 -1508.573679
23107    gdb_23108             C1C(=NO)C(=CN1)C=O       1.94001    1.781700    0.934320   4.9828   76.69 -0.2003 -0.0407  0.1596  1165.6441  0.112354 -453.928444 -453.919770 -453.918826 -453.962407  30.656 -1503.552980 -1511.441395 -1519.738319 -1401.479856
23108    gdb_23109                 ON=C1CC=CC1C=O       2.52594    1.346450    0.952410   2.3418   73.94 -0.2390 -0.0264  0.2126  1194.1233  0.122775 -437.862819 -437.854391 -437.853447 -437.896595  30.705 -1610.976873 -1619.908836 -1628.798756 -1502.409031
23109    gdb_23110                 ON=C1C=CCC1C=O       2.52585    1.352380    0.977300   2.0358   76.63 -0.2309 -0.0385  0.1923  1181.1122  0.123580 -437.869845 -437.861534 -437.860590 -437.903401  30.383 -1615.385751 -1624.391133 -1633.281053 -1506.679857
23110    gdb_23111                 ON=C1C=CNC1C=O       2.75847    1.329740    0.992810   0.8713   73.70 -0.2025 -0.0385  0.1640  1147.9658  0.112406 -453.919724 -453.911602 -453.910657 -453.952757  29.844 -1498.081101 -1506.315902 -1514.612198 -1395.424394
23111    gdb_23112                  ON=C1CCCC1C=O       2.22695    1.369790    0.922030   2.3691   75.85 -0.2434 -0.0225  0.2208  1254.2591  0.146966 -439.072077 -439.063288 -439.062344 -439.106360  32.175 -1741.945531 -1752.428069 -1762.503981 -1620.324874
23112    gdb_23113                  ON=C1COCC1C=O       2.59518    1.296290    0.975930   2.9266   69.08 -0.2529 -0.0391  0.2138  1183.7079  0.122948 -474.986172 -474.977654 -474.976710 -475.020042  30.478 -1551.706138 -1560.580998 -1569.470918 -1442.941258
23113    gdb_23114                  ON=C1CCNC1C=O       2.02146    1.508820    0.933560   3.6661   72.58 -0.2319 -0.0258  0.2061  1223.2537  0.135458 -455.105770 -455.096936 -455.095992 -455.140448  31.767 -1614.484021 -1624.049140 -1633.532056 -1499.488604
23114    gdb_23115                  ON=C1CCOC1C=O       2.61533    1.320510    1.022590   2.7157   68.91 -0.2422 -0.0357  0.2066  1155.5597  0.122894 -474.986829 -474.978328 -474.977384 -475.020588  30.578 -1552.118411 -1561.003939 -1569.893859 -1443.283878
23115    gdb_23116               CN=C1C(=NO)C=CN1       2.86377    1.291840    0.895550   3.1987   83.67 -0.1993 -0.0551  0.1442  1250.4186  0.123772 -434.038497 -434.029678 -434.028734 -434.072132  31.952 -1560.341289 -1569.027269 -1577.917189 -1451.324778
23116    gdb_23117                CN=C1C(=NO)CCO1       1.96113    1.749360    0.950040   2.2780   77.53 -0.2405 -0.0395  0.2010  1210.8802  0.135369 -455.111166 -455.102221 -455.101276 -455.145874  31.762 -1617.870059 -1627.365525 -1636.847814 -1502.893468
23117    gdb_23118                  CCC1=CCCC1=NO       1.90555    1.544250    0.917380   0.8078   87.46 -0.2142 -0.0156  0.1986  1313.4117  0.170765 -403.142083 -403.132792 -403.131848 -403.176366  34.539 -1922.208159 -1934.153420 -1945.415324 -1787.472564
23118    gdb_23119                  CCC1=CNCC1=NO       1.96207    1.538970    0.918990   1.9583   84.66 -0.1833 -0.0061  0.1772  1286.6745  0.159465 -419.187307 -419.178142 -419.177198 -419.221304  34.208 -1801.982455 -1813.117602 -1823.786510 -1673.444766
23119    gdb_23120              C1CC(=NO)C(=C1)CO       1.87529    1.673290    0.898910   0.7287   79.98 -0.2135 -0.0181  0.1954  1258.8878  0.147083 -439.057152 -439.047996 -439.047051 -439.091520  33.463 -1732.579959 -1742.832201 -1752.907486 -1611.012641
23120    gdb_23121                  OCC1=CNCC1=NO       2.58743    1.223750    0.840790   0.8884   77.51 -0.1824 -0.0046  0.1777  1309.4287  0.135732 -455.107008 -455.097941 -455.096997 -455.141102  33.065 -1615.260877 -1624.679787 -1634.162703 -1499.898995
23121    gdb_23122                  CCC1C=CCC1=NO       2.46334    1.221450    0.859260   0.5225   84.16 -0.2344  0.0111  0.2455  1370.4868  0.170252 -403.128525 -403.119309 -403.118365 -403.162792  34.543 -1913.700392 -1925.692717 -1936.954621 -1778.954757
23122    gdb_23123                  COC1C=CCC1=NO       2.48033    1.304190    0.902020   1.2881   78.16 -0.2441 -0.0041  0.2400  1288.4081  0.146217 -439.037891 -439.028854 -439.027910 -439.072331  32.870 -1720.493509 -1730.820424 -1740.896336 -1598.971371
23123    gdb_23124                  OCC1C=CCC1=NO       2.52846    1.229130    0.866020   1.1158   76.72 -0.2364  0.0086  0.2450  1304.7566  0.146816 -439.049915 -439.040919 -439.039974 -439.083931  33.268 -1728.038677 -1738.391320 -1748.466605 -1606.250475
23124    gdb_23125                  CCC1CC=CC1=NO       1.85281    1.639080    0.928980   1.1597   86.38 -0.2192 -0.0255  0.1937  1288.1123  0.170859 -403.132823 -403.123641 -403.122697 -403.167315  34.326 -1916.397426 -1928.411086 -1939.672990 -1781.792980
23125    gdb_23126                  CCC1NC=CC1=NO       2.58479    1.222040    0.880710   2.4043   83.88 -0.1854 -0.0107  0.1747  1330.1456  0.159375 -419.183735 -419.174621 -419.173677 -419.217606  34.192 -1799.740993 -1810.908143 -1821.577051 -1671.124238
23126    gdb_23127                  COC1CC=CC1=NO       2.00463    1.636960    0.972080   0.7383   79.99 -0.2270 -0.0320  0.1951  1214.0171  0.146942 -439.046343 -439.037453 -439.036508 -439.080294  32.667 -1725.797215 -1736.216374 -1746.291659 -1603.968225
23127    gdb_23128                  OCC1CC=CC1=NO       1.83398    1.772440    0.943880   2.4707   79.28 -0.2304 -0.0375  0.1928  1215.2234  0.148083 -439.060043 -439.051466 -439.050522 -439.093558  32.356 -1734.394088 -1745.009658 -1755.085570 -1612.291504
23128    gdb_23129                  OCC1NC=CC1=NO       2.75184    1.206320    0.894570   1.4263   76.62 -0.1889 -0.0143  0.1745  1261.6528  0.136469 -455.107361 -455.098697 -455.097753 -455.140805  32.427 -1615.482387 -1625.154184 -1634.637100 -1499.712625
23129    gdb_23130                   CCC1CCCC1=NO       1.79800    1.543000    0.878850   0.7698   85.56 -0.2383  0.0128  0.2512  1372.2256  0.194241 -404.336605 -404.327070 -404.326126 -404.371129  36.070 -2043.929845 -2057.499100 -2069.946996 -1895.974518
23130    gdb_23131                   CCC1COCC1=NO       1.85537    1.572750    0.955970   1.0260   78.31 -0.2482  0.0021  0.2503  1274.8802  0.170334 -440.252006 -440.242693 -440.241749 -440.286337  34.382 -1854.509978 -1866.440807 -1877.702711 -1719.548480
23131    gdb_23132                   CCC1OCCC1=NO       2.55977    1.185280    0.877110   1.0966   78.66 -0.2446  0.0035  0.2482  1355.9427  0.170186 -440.256721 -440.247346 -440.246402 -440.291305  34.529 -1857.468683 -1869.360606 -1880.622510 -1722.665945
23132    gdb_23133                   COC1CCCC1=NO       1.85410    1.608920    0.908900   0.9255   79.16 -0.2402  0.0018  0.2421  1299.4443  0.170328 -440.249337 -440.239999 -440.239055 -440.284287  34.422 -1852.835157 -1864.750298 -1876.012202 -1718.262087
23133    gdb_23134                   COC1COCC1=NO       1.90503    1.619370    0.919250   1.5192   71.93 -0.2475 -0.0079  0.2396  1249.5850  0.146357 -476.163421 -476.154281 -476.153336 -476.197989  32.811 -1662.588861 -1672.850515 -1682.925800 -1540.891020
23134    gdb_23135                   COC1OCCC1=NO       2.68956    1.236310    0.932620   0.5926   72.12 -0.2516 -0.0018  0.2498  1268.3025  0.146613 -476.177607 -476.168512 -476.167568 -476.211993  32.671 -1671.490703 -1681.780596 -1691.856508 -1549.678656
23135    gdb_23136                   OCC1CCCC1=NO       1.79459    1.652270    0.903210   2.3302   78.30 -0.2459 -0.0007  0.2452  1289.4271  0.171533 -440.263510 -440.254543 -440.253598 -440.297332  34.107 -1861.728842 -1873.876788 -1885.138065 -1726.447941
23136    gdb_23137                   OCC1COCC1=NO       1.82472    1.701690    0.965240   1.5292   71.21 -0.2536 -0.0115  0.2422  1206.4810  0.147423 -476.176472 -476.167650 -476.166705 -476.210278  32.601 -1670.778481 -1681.239683 -1691.314968 -1548.602478
23137    gdb_23138                   OCC1OCCC1=NO       2.66834    1.184760    0.885000   2.5691   71.28 -0.2474 -0.0047  0.2427  1289.4191  0.147252 -476.179274 -476.170351 -476.169407 -476.213438  32.810 -1672.536761 -1682.934585 -1693.010497 -1550.585407
23138    gdb_23139                C#CCC(=NO)C1CC1       2.12324    1.328540    0.950550   0.6644   81.35 -0.2383  0.0046  0.2429  1267.6471  0.145383 -401.857605 -401.848165 -401.847221 -401.892314  35.068 -1744.038274 -1754.112931 -1764.188843 -1622.940959
23139    gdb_23140        [O-]N=C(CC#C)C1C[NH2+]1       1.78570    1.337710    0.883700   4.0661   80.28 -0.2163 -0.0979  0.1183  1330.0470  0.132039 -417.888638 -417.878361 -417.877416 -417.925300  35.672 -1614.907589 -1623.567841 -1633.050129 -1501.413174
23140    gdb_23141                C1CC1C(=NO)CC#N       2.11129    1.342800    0.953030   3.4955   76.58 -0.2522 -0.0128  0.2394  1242.1509  0.135105 -417.965548 -417.956462 -417.955517 -418.000329  32.949 -1663.169306 -1672.576921 -1682.059210 -1548.494547
23141    gdb_23142                C1CC1C(=NO)CC=O       1.96060    1.340780    0.905640   1.9361   77.26 -0.2386 -0.0352  0.2034  1296.7147  0.145527 -439.038269 -439.028871 -439.027926 -439.073350  33.846 -1720.730707 -1730.831092 -1740.906376 -1599.610802
23142    gdb_23143                ON=C(CC=O)C1CN1       2.02442    1.395510    0.949640   2.9974   74.35 -0.2367 -0.0465  0.1902  1235.7793  0.134525 -455.076817 -455.067674 -455.066730 -455.111383  32.739 -1596.315753 -1605.686972 -1615.169888 -1481.250055
23143    gdb_23144                CC#CC(=NO)C1CC1       2.08746    1.126040    0.779890   1.1775   88.48 -0.2207 -0.0180  0.2027  1483.8922  0.145299 -401.874003 -401.863966 -401.863022 -401.911332  35.187 -1754.328166 -1764.028200 -1774.104112 -1634.874926
23144    gdb_23145                CC#CC(=NO)C1CN1       2.14119    1.132540    0.785670   2.0305   85.44 -0.2281 -0.0295  0.1986  1452.1398  0.134211 -417.913432 -417.903594 -417.902650 -417.950206  34.122 -1630.466047 -1639.401775 -1648.884692 -1517.041913
23145    gdb_23146                 CCCC(=NO)C1CC1       1.99779    1.063090    0.744830   0.7368   86.81 -0.2296  0.0182  0.2478  1599.1633  0.192633 -404.303091 -404.292788 -404.291844 -404.339054  37.786 -2022.899508 -2035.986836 -2048.434732 -1875.847167
23146    gdb_23147                 CCCC(=NO)C1CN1       1.97417    1.137430    0.794200   1.3579   83.62 -0.2311  0.0029  0.2341  1504.1016  0.181583 -420.341200 -420.331103 -420.330159 -420.376931  36.731 -1898.209077 -1910.536492 -1922.391392 -1757.388528
23147    gdb_23148                 CCCC(=NO)C1CO1       2.05891    1.075750    0.750520   1.2217   79.28 -0.2450  0.0013  0.2462  1546.2754  0.168344 -440.224410 -440.214318 -440.213374 -440.260260  36.112 -1837.193240 -1848.635239 -1859.897143 -1703.184928
23148    gdb_23149         C[NH2+]CC(=N[O-])C1CN1       3.43312    0.881070    0.751300   5.3123   81.84 -0.2014 -0.0171  0.1843  1554.3947  0.171746 -436.369881 -436.360360 -436.359416 -436.404810  34.339 -1767.602492 -1779.402171 -1790.664075 -1632.656054
23149    gdb_23150         C[NH2+]CC(=N[O-])C1CO1       2.05561    1.260560    0.882900   9.5538   82.41 -0.1353  0.0191  0.1544  1348.7705  0.157509 -456.206824 -456.197202 -456.196258 -456.241487  34.812 -1677.553695 -1688.401443 -1699.070351 -1549.177904
23150    gdb_23151                 COCC(=NO)C1CC1       2.12838    1.215100    0.855120   1.0943   80.78 -0.2350  0.0064  0.2414  1398.0579  0.169038 -440.215289 -440.205315 -440.204371 -440.250812  35.863 -1831.469730 -1842.985775 -1854.247679 -1697.256223
23151    gdb_23152         COCC(=N[O-])C1C[NH2+]1       1.77875    1.237830    0.791660   4.3502   79.58 -0.2152 -0.0959  0.1193  1459.0676  0.156030 -456.246719 -456.236066 -456.235122 -456.283500  36.278 -1702.588167 -1712.788953 -1723.457861 -1575.541440
23152    gdb_23153                 C1CC1C(=NO)CCO       2.01442    1.068370    0.746440   0.5547   79.58 -0.2317  0.0152  0.2469  1530.9660  0.169253 -440.223828 -440.213744 -440.212800 -440.259542  36.531 -1836.828030 -1848.275049 -1859.536953 -1702.734376
23153    gdb_23154                 OCCC(=NO)C1CN1       2.04338    1.076550    0.750600   2.1129   76.12 -0.2344  0.0031  0.2375  1498.7011  0.158012 -456.262201 -456.252291 -456.251347 -456.297695  35.527 -1712.303261 -1722.970287 -1733.639195 -1584.448930
23154    gdb_23155                CC1CC(=NO)C1C#C       2.24591    1.307680    0.938150   1.0313   82.12 -0.2461  0.0016  0.2478  1275.8983  0.144815 -401.863376 -401.853910 -401.852966 -401.897951  35.158 -1747.659628 -1757.717970 -1767.793882 -1626.478228
23155    gdb_23156                CC1CC(=NO)C1C#N       2.30254    1.300520    0.934830   4.1357   76.92 -0.2639 -0.0172  0.2467  1254.0833  0.134538 -417.970910 -417.961775 -417.960831 -418.005779  33.032 -1666.534010 -1675.910877 -1685.393793 -1551.914471
23156    gdb_23157                CN1CC(=NO)C1C#C       2.11016    1.346810    0.866330   1.0307   80.29 -0.2293 -0.0008  0.2285  1314.8441  0.132851 -417.893007 -417.883647 -417.882703 -417.927219  34.262 -1617.649176 -1626.884853 -1636.367769 -1502.617364
23157    gdb_23158                CN1CC(=NO)C1C#N       2.12912    1.349080    0.872150   4.5062   74.95 -0.2478 -0.0193  0.2284  1286.7372  0.122576 -433.998886 -433.989864 -433.988920 -434.032973  32.206 -1535.485030 -1544.043625 -1552.933545 -1426.752153
23158    gdb_23159                ON=C1CC(O)C1C#C       2.63757    1.202350    0.916660   0.7730   75.34 -0.2542 -0.0085  0.2457  1246.9162  0.121411 -437.789591 -437.780524 -437.779580 -437.823524  33.764 -1565.025644 -1573.556629 -1582.446549 -1456.556321
23159    gdb_23160                ON=C1CC(O)C1C#N       2.65559    1.208170    0.920480   3.4228   70.11 -0.2708 -0.0273  0.2436  1221.7476  0.111097 -453.895395 -453.886665 -453.885721 -453.929215  31.711 -1482.814435 -1490.667710 -1498.964634 -1380.651577
23160    gdb_23161                CC1CC(=NO)C1C=O       2.59384    1.169110    0.892140   2.0970   76.84 -0.2440 -0.0285  0.2154  1302.7748  0.144582 -439.041353 -439.031855 -439.030910 -439.076645  34.038 -1722.665945 -1732.703579 -1742.778863 -1601.678444
23161    gdb_23162                CN1CC(=NO)C1C=O       1.97376    1.357640    0.847060   2.9995   75.05 -0.2341 -0.0354  0.1987  1327.0371  0.132833 -455.073302 -455.063887 -455.062943 -455.108252  33.174 -1594.110058 -1603.310595 -1612.793511 -1479.285324
23162    gdb_23163                ON=C1CC(O)C1C=O       2.34481    1.225460    0.864220   4.1883   70.49 -0.2426 -0.0259  0.2167  1283.3032  0.121152 -474.964005 -474.954743 -474.953799 -474.998997  32.877 -1537.796146 -1546.204139 -1555.094059 -1429.735331
23163    gdb_23164                 CC1CC(=NO)C1CO       1.80321    1.484460    0.909910   2.1136   79.11 -0.2465 -0.0024  0.2442  1318.7881  0.169483 -440.231626 -440.221925 -440.220981 -440.266557  35.935 -1841.721345 -1853.408700 -1864.670604 -1707.136352
23164    gdb_23165                 CCC1C(C)CC1=NO       1.86512    1.357280    0.849940   0.9001   86.70 -0.2395  0.0091  0.2487  1424.1912  0.192154 -404.307855 -404.297585 -404.296640 -404.343616  37.841 -2025.888961 -2038.996997 -2051.444265 -1878.709863
23165    gdb_23166                 CCC1C(O)CC1=NO       1.93825    1.349540    0.858240   1.5577   79.68 -0.2416  0.0057  0.2473  1366.3099  0.168557 -440.232533 -440.222516 -440.221572 -440.267784  36.661 -1842.290495 -1853.779558 -1865.041462 -1707.906306
23166    gdb_23167                 CCC1N(C)CC1=NO       2.58014    1.096400    0.822000   1.0016   84.01 -0.2114  0.0072  0.2186  1441.2555  0.180383 -420.337180 -420.327075 -420.326131 -420.372224  36.939 -1895.686491 -1908.008885 -1919.863785 -1754.434843
23167    gdb_23168                 CN1CC(=NO)C1CO       2.17116    1.287430    0.934960   2.5791   77.08 -0.2354  0.0001  0.2355  1298.6807  0.157522 -456.266792 -456.257234 -456.256290 -456.301323  34.896 -1715.184155 -1726.072064 -1736.740972 -1586.725532
23168    gdb_23169                 COC1C(C)CC1=NO       2.10688    1.335380    0.885360   0.5416   80.54 -0.2465 -0.0026  0.2439  1346.4503  0.168305 -440.222273 -440.212248 -440.211304 -440.257702  36.127 -1835.852253 -1847.336295 -1858.598199 -1701.579760
23169    gdb_23170                 COC1C(O)CC1=NO       2.21195    1.320520    0.896960   2.0146   73.06 -0.2556 -0.0115  0.2441  1286.6349  0.145188 -476.148596 -476.139059 -476.138115 -476.183269  34.582 -1653.286040 -1663.298573 -1673.374485 -1531.654088
23170    gdb_23171                 OCC1C(O)CC1=NO       1.96585    1.417870    0.894420   3.2216   72.31 -0.2470 -0.0064  0.2407  1279.0159  0.145559 -476.155622 -476.146037 -476.145093 -476.190899  34.933 -1657.694918 -1667.677331 -1677.753243 -1536.441981
23171    gdb_23172                C1CC12CC=CC2=NO       2.39510    1.617650    1.051920   1.2392   83.73 -0.2133 -0.0253  0.1880  1141.1605  0.148032 -401.914922 -401.906816 -401.905872 -401.947577  31.568 -1780.005207 -1790.916961 -1800.992873 -1657.618989
23172    gdb_23173                ON=C1C=CCC11CN1       2.41345    1.643180    1.058690   1.2317   80.20 -0.2191 -0.0342  0.1848  1114.6699  0.136983 -417.957204 -417.949273 -417.948329 -417.989745  30.556 -1657.933371 -1668.065759 -1677.548675 -1541.852991
23173    gdb_23174                ON=C1C=CCC11CO1       2.46018    1.625810    1.054560   2.0584   76.68 -0.2269 -0.0380  0.1890  1103.6029  0.123910 -437.834885 -437.827034 -437.826090 -437.867451  29.919 -1593.448036 -1602.742072 -1611.631992 -1484.120908
23174    gdb_23175              C1CC12C(=NO)C=CN2       2.50431    1.615480    1.066690   2.3765   81.21 -0.1833 -0.0132  0.1701  1110.0655  0.136422 -417.962970 -417.954921 -417.953977 -417.995351  31.466 -1661.551588 -1671.609930 -1681.092846 -1545.370807
23175    gdb_23176                C1CC12C=CCC2=NO       2.39488    1.616320    1.050940   0.5799   82.14 -0.2175  0.0090  0.2265  1140.8692  0.147519 -401.912027 -401.903877 -401.902933 -401.944639  31.867 -1778.188569 -1789.072712 -1799.148624 -1655.775368
23176    gdb_23177                ON=C1CC=CC11CN1       2.40583    1.645600    1.058330   1.4111   78.31 -0.2235 -0.0049  0.2186  1113.9433  0.136569 -417.953032 -417.945086 -417.944142 -417.985464  30.780 -1655.315404 -1665.438379 -1674.921295 -1539.166625
23177    gdb_23178                ON=C1CC=CC11CO1       2.45788    1.625950    1.053620   1.9918   74.86 -0.2413 -0.0155  0.2258  1102.8728  0.123585 -437.831704 -437.823848 -437.822904 -437.864164  30.080 -1591.451930 -1600.742829 -1609.632749 -1482.058286
23178    gdb_23179             C1CC(=NO)C2(C1)CC2       2.25733    1.568680    1.031190   0.8479   82.81 -0.2261  0.0111  0.2372  1194.6915  0.171537 -403.118050 -403.109529 -403.108584 -403.151172  33.300 -1907.127235 -1919.555679 -1930.816955 -1771.663102
23179    gdb_23180                 ON=C1CCCC11CN1       2.26310    1.596670    1.036980   1.4375   79.26 -0.2263 -0.0007  0.2256  1168.5205  0.160564 -419.160594 -419.152264 -419.151319 -419.193517  32.246 -1785.219807 -1796.878924 -1807.547205 -1656.008174
23180    gdb_23181                 ON=C1CCCC11CO1       2.28705    1.586390    1.028250   2.0685   75.58 -0.2401 -0.0075  0.2325  1159.5468  0.147491 -439.038212 -439.029948 -439.029004 -439.071300  31.590 -1720.694939 -1731.506919 -1741.582831 -1598.324409
23181    gdb_23182               C1COC2(C1=NO)CC2       2.41811    1.555690    1.048220   0.9696   76.15 -0.2266  0.0030  0.2296  1146.3795  0.147169 -439.035517 -439.027199 -439.026255 -439.068510  31.915 -1719.003802 -1729.781897 -1739.857809 -1596.573659
23182    gdb_23183                 C1CC12COCC2=NO       2.30863    1.587960    1.040520   1.2061   75.87 -0.2375  0.0013  0.2387  1150.1796  0.147471 -439.031915 -439.023551 -439.022606 -439.065008  31.698 -1716.743515 -1727.492744 -1737.568028 -1594.376122
23183    gdb_23184                 ON=C1COCC11CN1       2.31079    1.616450    1.044580   1.5585   72.37 -0.2374 -0.0111  0.2263  1125.0687  0.136418 -455.073267 -455.065087 -455.064143 -455.106197  30.686 -1594.088096 -1604.063606 -1613.546522 -1477.995793
23184    gdb_23185                 ON=C1COCC11CO1       2.34406    1.602820    1.036760   1.0656   68.68 -0.2524 -0.0187  0.2338  1115.5640  0.123389 -474.950185 -474.942085 -474.941141 -474.983193  30.019 -1529.123971 -1538.261130 -1547.151050 -1419.818179
23185    gdb_23186                ON=C1CC2CC12C#C       2.57197    1.364230    0.986260   1.3162   81.62 -0.2285  0.0085  0.2370  1184.3361  0.122358 -400.642556 -400.634138 -400.633194 -400.675459  32.296 -1609.435711 -1618.374576 -1627.264496 -1500.576077
23186    gdb_23187                ON=C1CC2CC12C#N       2.59498    1.364250    0.990640   4.4010   75.79 -0.2524 -0.0096  0.2428  1158.2761  0.112279 -416.748537 -416.740527 -416.739583 -416.781245  30.020 -1527.335571 -1535.641280 -1543.938204 -1424.730947
23187    gdb_23188                ON=C1CC2NC12C#C       2.65461    1.352710    0.981380   1.8949   78.33 -0.2297 -0.0008  0.2289  1169.2486  0.110800 -416.677272 -416.668995 -416.668051 -416.710086  31.509 -1482.616142 -1490.754306 -1499.051230 -1380.078034
23188    gdb_23189                ON=C1CC2NC12C#N       2.67898    1.352440    0.985800   3.6235   72.67 -0.2557 -0.0205  0.2352  1143.3900  0.100590 -432.780910 -432.773027 -432.772083 -432.813534  29.301 -1399.045748 -1406.541971 -1414.245899 -1302.765787
23189    gdb_23190                ON=C1CC2OC12C#C       2.67294    1.360280    0.982490   1.8750   74.09 -0.2499 -0.0137  0.2363  1152.4019  0.097967 -436.557557 -436.549403 -436.548459 -436.590314  30.714 -1419.764840 -1427.091635 -1434.795563 -1323.928528
23190    gdb_23191                ON=C1CC2OC12C#N       2.69616    1.360430    0.986300   4.3125   68.53 -0.2729 -0.0346  0.2383  1127.0988  0.087695 -452.659428 -452.651653 -452.650709 -452.692001  28.574 -1335.085638 -1341.761079 -1348.872011 -1245.511239
23191    gdb_23192                ON=C1CN2CC12C#C       2.61148    1.386700    0.994380   1.0181   78.16 -0.2343 -0.0042  0.2300  1157.9655  0.110658 -416.676250 -416.667996 -416.667052 -416.709033  31.308 -1481.974828 -1490.127425 -1498.424349 -1379.417267
23192    gdb_23193                ON=C1CN2CC12C#N       2.63685    1.384830    0.998350   4.3723   72.36 -0.2571 -0.0235  0.2337  1133.0853  0.100441 -432.779441 -432.771581 -432.770637 -432.812024  29.133 -1398.123937 -1405.634593 -1413.338521 -1301.818249
23193    gdb_23194                ON=C1CC2CC12C=O       3.13237    1.186740    0.944750   2.5431   75.59 -0.2435 -0.0337  0.2098  1208.8042  0.122662 -437.824201 -437.815833 -437.814889 -437.857353  30.968 -1586.743730 -1595.713344 -1604.603264 -1477.784323
23194    gdb_23195                ON=C1CN2CC12C=O       3.20078    1.202350    0.952100   3.0552   72.00 -0.2450 -0.0511  0.1940  1183.8052  0.110845 -453.854990 -453.846759 -453.845815 -453.888063  30.083 -1457.459934 -1465.626336 -1473.923260 -1354.828327
23195    gdb_23196                ON=C1CC2NC12C=O       3.31825    1.175830    0.942570   2.4473   72.49 -0.2445 -0.0451  0.1994  1191.6576  0.111257 -453.859795 -453.851649 -453.850705 -453.892684  30.066 -1460.475114 -1468.694855 -1476.991779 -1357.728046
23196    gdb_23197                ON=C1CC2OC12C=O       3.24789    1.187250    0.940730   3.6230   68.06 -0.2625 -0.0516  0.2109  1179.9226  0.098028 -473.733777 -473.725594 -473.724649 -473.766978  29.518 -1393.668624 -1400.976593 -1408.679894 -1297.854902
23197    gdb_23198                 CCC12CC1CC2=NO       2.20989    1.420370    0.966740   1.0748   83.89 -0.2278  0.0182  0.2460  1270.8724  0.169770 -403.086439 -403.077225 -403.076281 -403.120456  34.826 -1887.291048 -1899.284628 -1910.546532 -1752.388536
23198    gdb_23199                 CCC12CN1CC2=NO       2.24972    1.426330    0.970560   0.9821   80.43 -0.2288  0.0054  0.2343  1249.0350  0.158146 -419.124048 -419.114977 -419.114033 -419.158022  33.897 -1762.286863 -1773.480996 -1784.149904 -1633.734742
23199    gdb_23200                 CCC12NC1CC2=NO       2.28500    1.402370    0.966600   2.0776   80.31 -0.2270  0.0120  0.2390  1253.5287  0.158182 -419.122515 -419.113423 -419.112479 -419.156439  34.124 -1761.324892 -1772.505847 -1783.174755 -1632.741395
23200    gdb_23201                 CCC12OC1CC2=NO       2.33697    1.395140    0.969490   1.7267   76.39 -0.2475  0.0019  0.2494  1236.0863  0.145376 -439.007226 -438.998207 -438.997263 -439.041223  33.422 -1701.250945 -1711.589156 -1721.665068 -1579.450821
23201    gdb_23202                 COC12CC1CC2=NO       2.40300    1.422600    0.994290   0.9039   77.17 -0.2306  0.0121  0.2428  1207.0978  0.145744 -438.996750 -438.987792 -438.986848 -439.030524  33.265 -1694.677161 -1705.053650 -1715.129562 -1572.737102
23202    gdb_23203                 OCC12CC1CC2=NO       2.12713    1.541010    0.992930   1.8995   76.74 -0.2386  0.0075  0.2460  1195.2351  0.146837 -439.008117 -438.999324 -438.998380 -439.041768  33.115 -1701.810056 -1712.290083 -1722.365995 -1579.792813
23203    gdb_23204                 OCC12CN1CC2=NO       2.14619    1.571390    1.000920   1.5571   73.34 -0.2382 -0.0052  0.2330  1168.6392  0.135135 -455.044107 -455.035459 -455.034515 -455.077658  32.222 -1575.789933 -1585.471770 -1594.954686 -1460.087314
23204    gdb_23205                 OCC12NC1CC2=NO       3.25797    1.122560    0.913630   2.5930   73.39 -0.2250  0.0121  0.2372  1257.7387  0.134817 -455.043031 -455.034136 -455.033192 -455.076742  32.820 -1575.114733 -1584.641575 -1594.124491 -1459.512515
23205    gdb_23206                 OCC12OC1CC2=NO       2.20962    1.528210    0.992610   2.9962   69.25 -0.2586 -0.0089  0.2497  1161.9431  0.122300 -474.926095 -474.917494 -474.916550 -474.959665  31.776 -1514.007280 -1522.830056 -1531.719976 -1405.054147
23206    gdb_23207               CC1CC(=NO)C11CC1       2.40929    1.319270    0.959580   1.0138   84.50 -0.2279  0.0077  0.2355  1279.2583  0.169278 -403.089371 -403.080077 -403.079133 -403.123589  35.179 -1889.130905 -1901.074284 -1912.336188 -1754.354522
23207    gdb_23208               CC1CC(=NO)C11CN1       2.48786    1.302650    0.950490   2.2805   81.17 -0.2331 -0.0006  0.2325  1266.1514  0.158063 -419.127222 -419.118124 -419.117180 -419.161250  34.182 -1764.278577 -1775.455767 -1786.124675 -1635.760341
23208    gdb_23209               CC1CC(=NO)C11CO1       2.51625    1.304970    0.947300   1.9388   77.44 -0.2450 -0.0121  0.2330  1251.2998  0.145356 -439.010268 -439.001286 -439.000342 -439.044148  33.405 -1703.159827 -1713.521256 -1723.597168 -1581.286284
23209    gdb_23210               CN1CC(=NO)C12CC2       2.59441    1.322620    0.970150   0.9420   81.62 -0.2078  0.0044  0.2122  1245.1709  0.157478 -419.118381 -419.109297 -419.108352 -419.152031  34.301 -1758.730769 -1769.916745 -1780.585025 -1629.975335
23210    gdb_23211               ON=C1CC(O)C11CC1       2.51682    1.303920    0.953480   0.7716   77.50 -0.2347 -0.0002  0.2345  1234.1029  0.145956 -439.014519 -439.005577 -439.004633 -439.048231  33.838 -1705.827368 -1716.213897 -1726.289809 -1583.848404
23211    gdb_23212               ON=C1CC(O)C11CN1       2.54695    1.311040    0.951550   2.2307   74.14 -0.2356 -0.0119  0.2237  1213.6650  0.134735 -455.054699 -455.045897 -455.044953 -455.088294  32.916 -1582.436508 -1592.021708 -1601.504624 -1466.761499
23212    gdb_23213               ON=C1CC(O)C11CO1       2.58623    1.300750    0.946630   2.3224   70.39 -0.2497 -0.0202  0.2296  1203.1911  0.121887 -474.933071 -474.924407 -474.923463 -474.966569  32.131 -1518.384782 -1527.168026 -1536.057946 -1409.386469
23213    gdb_23214              ON=C1C2CC(C2)C1=O       2.98272    1.522000    1.190250   2.9816   74.36 -0.2321 -0.0541  0.1780  1036.1225  0.125417 -437.839754 -437.832476 -437.831532 -437.871477  28.567 -1596.503378 -1606.156976 -1615.046896 -1486.647260
23214    gdb_23215              ON=C1C2CC(N2)C1=O       3.01470    1.527050    1.192820   3.4789   70.72 -0.2322 -0.0610  0.1712  1018.1383  0.113595 -453.868991 -453.861769 -453.860825 -453.900704  28.034 -1466.245687 -1475.045246 -1483.342170 -1362.760668
23215    gdb_23216              ON=C1C2CC(O2)C1=O       3.04290    1.530070    1.193250   2.7791   67.13 -0.2338 -0.0682  0.1657  1001.5855  0.100904 -473.751365 -473.744214 -473.743269 -473.783079  27.348 -1404.705252 -1412.660811 -1420.364111 -1307.958424
23216    gdb_23217               CC1C2CC(C2)C1=NO       2.73265    1.494510    1.175600   1.0139   82.18 -0.2358  0.0210  0.2569  1111.5829  0.172245 -403.102608 -403.094498 -403.093553 -403.134868  32.462 -1897.437241 -1910.123591 -1921.384867 -1761.432196
23217    gdb_23218               CC1C2CC(O2)C1=NO       2.48107    1.585990    1.165770   1.5548   75.11 -0.2445  0.0058  0.2503  1089.6931  0.147822 -439.018926 -439.010928 -439.009984 -439.051251  31.196 -1708.592800 -1719.571698 -1729.647610 -1585.743481
23218    gdb_23219               CC1N2CC(C2)C1=NO       2.80779    1.520500    1.191670   0.7619   78.59 -0.2276  0.0142  0.2418  1080.4188  0.160569 -419.129278 -419.121299 -419.120354 -419.161451  31.653 -1765.568735 -1777.448108 -1788.116388 -1635.886470
23219    gdb_23220               ON=C1C2CC(C2)C1O       2.93204    1.519300    1.219450   0.9203   74.85 -0.2499  0.0085  0.2584  1047.1143  0.149043 -439.029199 -439.021564 -439.020620 -439.060977  30.840 -1715.039200 -1726.245884 -1736.321796 -1591.846633
23220    gdb_23221               ON=C1C2CC(O2)C1O       2.87646    1.526050    1.206420   1.9437   68.18 -0.2434 -0.0060  0.2374  1024.4423  0.124603 -474.941962 -474.934414 -474.933470 -474.973932  29.572 -1523.963965 -1533.447508 -1542.337428 -1414.006818
23221    gdb_23222                ON=C1C=CC2CC1C2       3.58191    1.321610    1.133170   1.1623   82.92 -0.2200 -0.0311  0.1889  1101.5439  0.150218 -401.908840 -401.901641 -401.900697 -401.940195  29.551 -1776.188697 -1787.669602 -1797.745514 -1652.986718
23222    gdb_23223                ON=C1C=CC2CC1O2       3.70415    1.341640    1.148710   1.8314   75.17 -0.2329 -0.0430  0.1899  1057.9217  0.125854 -437.825422 -437.818402 -437.817458 -437.856719  28.200 -1587.509919 -1597.325415 -1606.215335 -1477.386482
23223    gdb_23224                 ON=C1CCC2CC1C2       3.27191    1.292530    1.095630   1.0053   81.92 -0.2334  0.0215  0.2549  1157.4076  0.173188 -403.114351 -403.106419 -403.105475 -403.147383  31.427 -1904.806080 -1917.604126 -1928.866030 -1769.285471
23224    gdb_23225                 ON=C1CCC2CC1O2       3.39645    1.311750    1.115180   1.8551   74.72 -0.2406  0.0065  0.2470  1110.6065  0.149218 -439.036945 -439.029345 -439.028401 -439.069135  29.940 -1719.899885 -1731.128531 -1741.204443 -1596.965852
23225    gdb_23226                 ON=C1COC2CC1C2       3.39039    1.335410    1.132400   1.0627   75.11 -0.2379  0.0117  0.2496  1097.1461  0.148743 -439.028808 -439.021136 -439.020191 -439.061128  30.156 -1714.793844 -1725.977310 -1736.052594 -1591.941387
23226    gdb_23227             CC12C3C(CN13)C2=NO       2.74785    1.580020    1.152370   1.0577   76.40 -0.2292  0.0141  0.2433  1070.9369  0.135415 -417.895772 -417.887801 -417.886857 -417.928055  30.741 -1619.384238 -1629.491526 -1638.974442 -1503.141961
23227    gdb_23228             CC12C3CC(C13)C2=NO       2.63845    1.587510    1.141800   1.4853   79.94 -0.2224  0.0304  0.2528  1095.6355  0.147195 -401.858177 -401.850081 -401.849137 -401.890512  31.625 -1744.397209 -1755.315238 -1765.391150 -1621.810188
23228    gdb_23229             CC12C3CC(N13)C2=NO       2.70283    1.602730    1.147110   1.3901   76.69 -0.2284  0.0116  0.2400  1073.6286  0.135723 -417.908219 -417.900245 -417.899300 -417.940510  30.657 -1627.194843 -1637.300248 -1646.782536 -1510.957586
23229    gdb_23230             CC12C3OC(C13)C2=NO       2.68302    1.606720    1.152380   2.2219   72.40 -0.2299  0.0141  0.2440  1056.4562  0.122683 -437.765582 -437.757662 -437.756718 -437.797859  30.334 -1549.959780 -1559.210518 -1568.100438 -1440.451302
23230    gdb_23231               ON=C1C2CC3C2C13O       2.72200    1.578940    1.149050   1.5169   72.58 -0.2271  0.0236  0.2507  1050.5641  0.123495 -437.776744 -437.768974 -437.768030 -437.808752  30.439 -1556.964036 -1566.308900 -1575.198820 -1447.286758
23231    gdb_23232               ON=C1C2NC3C2C13O       2.76004    1.589550    1.156880   1.6426   68.99 -0.2254  0.0180  0.2434  1028.6227  0.111917 -453.803926 -453.796271 -453.795327 -453.835847  29.807 -1425.416814 -1433.944661 -1442.241585 -1322.062317
23232    gdb_23233               ON=C1C2OC3C2C13O       2.77531    1.605400    1.163700   2.4602   65.19 -0.2310  0.0081  0.2391  1008.1123  0.099167 -473.685455 -473.677963 -473.677019 -473.717287  29.020 -1363.346134 -1371.087712 -1378.791640 -1266.673352
23233    gdb_23234                 CC1C2CCC2C1=NO       2.72800    1.375580    1.077930   0.8836   82.36 -0.2372  0.0069  0.2441  1179.0357  0.170674 -403.083936 -403.075169 -403.074225 -403.117585  33.548 -1885.720393 -1897.994469 -1909.256373 -1750.586958
23234    gdb_23235                 CC1C2COC2C1=NO       2.37985    1.534900    1.093660   1.9954   75.92 -0.2384 -0.0100  0.2285  1136.3887  0.146815 -439.000320 -438.991775 -438.990831 -439.033859  31.789 -1696.917368 -1707.553018 -1717.628930 -1574.829844
23235    gdb_23236                 CC1C2OCC2C1=NO       2.84378    1.394740    1.095160   1.1163   75.36 -0.2452 -0.0030  0.2422  1126.3597  0.146824 -439.006813 -438.998330 -438.997386 -439.040034  31.803 -1700.991784 -1711.666339 -1721.742251 -1578.704712
23236    gdb_23237                 CC1N2CCC2C1=NO       2.81393    1.395650    1.090930   1.1698   78.80 -0.2166 -0.0009  0.2157  1148.9681  0.158999 -419.116823 -419.108190 -419.107246 -419.150401  32.658 -1757.753110 -1769.222092 -1779.891000 -1628.952496
23237    gdb_23238               ON=C1C(O)C2CCC12       2.77101    1.456990    1.144320   0.7950   74.86 -0.2458 -0.0076  0.2383  1098.2030  0.147367 -439.010192 -439.001846 -439.000902 -439.043146  32.050 -1703.112137 -1713.872661 -1723.948573 -1580.657520
23238    gdb_23239               ON=C1C(O)C2COC12       2.91892    1.403180    1.112940   0.9298   68.96 -0.2510 -0.0261  0.2249  1082.8519  0.123337 -474.923820 -474.915527 -474.914583 -474.957307  30.506 -1512.579697 -1521.595746 -1530.485666 -1403.574481
23239    gdb_23240               ON=C1C(O)C2OCC12       2.89504    1.455890    1.143460   2.4418   68.07 -0.2479 -0.0160  0.2319  1060.3951  0.123188 -474.926055 -474.917853 -474.916909 -474.959065  30.472 -1513.982179 -1523.055332 -1531.945252 -1404.677641
23240    gdb_23241               CC1C2C(O)C2C1=NO       2.54845    1.360610    1.187670   1.2246   75.95 -0.2305  0.0128  0.2433  1119.2088  0.145992 -439.007749 -438.998751 -438.997807 -439.041147  33.962 -1701.579132 -1711.930521 -1722.006433 -1579.403130
23241    gdb_23242               CC1C2C1C(=NO)C2C       2.45119    1.346720    1.082950   1.1039   83.49 -0.2289  0.0137  0.2426  1212.4680  0.169652 -403.083832 -403.074592 -403.073647 -403.117433  35.171 -1885.655132 -1897.632397 -1908.893673 -1750.491576
23242    gdb_23243               CC1C2C1C(=NO)C2O       2.71803    1.309450    1.101730   0.9916   76.13 -0.2361  0.0032  0.2393  1160.8146  0.146444 -439.006600 -438.997827 -438.996883 -439.039733  33.594 -1700.858124 -1711.350702 -1721.426614 -1578.515832
23243    gdb_23244               CC1C2N1C(C)C2=NO       2.52694    1.348040    1.105020   1.0382   80.25 -0.2270  0.0008  0.2278  1182.4362  0.157846 -419.122529 -419.113399 -419.112455 -419.156080  34.385 -1761.333677 -1772.490787 -1783.159695 -1632.516119
23244    gdb_23245               CN1C2C1C(=NO)C2O       2.77437    1.348410    1.120970   1.3037   72.72 -0.2379 -0.0070  0.2309  1120.8945  0.134439 -455.036241 -455.027554 -455.026610 -455.069379  32.732 -1570.853947 -1580.511311 -1589.994227 -1454.892167
23245    gdb_23246               ON=C1C2C(O)C2C1O       2.65052    1.388050    1.222330   2.8030   68.89 -0.2361  0.0043  0.2404  1061.6174  0.123304 -474.934893 -474.926563 -474.925619 -474.967670  31.896 -1519.528104 -1528.520935 -1537.410855 -1410.077356
23246    gdb_23247                ON=C1CC2CN2C1=N       3.17057    1.468400    1.105430   3.5098   73.83 -0.2420 -0.0551  0.1870  1067.3816  0.125504 -434.004865 -433.997258 -433.996314 -434.037232  29.359 -1539.236906 -1548.683427 -1557.573347 -1429.424714
23247    gdb_23248                ON=C1C2CC2OC1=N       2.97738    1.543380    1.097770   2.7192   72.28 -0.2444 -0.0452  0.1991  1054.3785  0.113137 -453.894180 -453.886790 -453.885845 -453.926135  28.643 -1482.052011 -1490.746148 -1499.042445 -1378.718849
23248    gdb_23249                ON=C1C2CC2CC1=O       2.89867    1.493730    1.080420   2.7680   74.57 -0.2340 -0.0641  0.1699  1088.4101  0.124388 -437.855065 -437.847378 -437.846434 -437.887416  29.660 -1606.111168 -1615.508115 -1624.398035 -1496.649126
23249    gdb_23250                ON=C1CC2CC2C1=O       3.02402    1.445670    1.108730   3.0286   73.95 -0.2318 -0.0597  0.1721  1079.6250  0.124702 -437.855731 -437.848065 -437.847121 -437.888043  29.513 -1606.529089 -1615.939214 -1624.829134 -1497.042574
23250    gdb_23251                ON=C1CC2CN2C1=O       3.21218    1.471530    1.104090   3.8377   70.34 -0.2435 -0.0662  0.1774  1053.0416  0.112911 -453.898092 -453.890545 -453.889601 -453.930526  28.543 -1484.506826 -1493.102445 -1501.399369 -1381.474241
23251    gdb_23252                ON=C1C2NC2CC1=O       2.93778    1.506540    1.084550   3.7280   70.95 -0.2358 -0.0653  0.1705  1066.0682  0.112956 -453.894559 -453.887016 -453.886072 -453.926814  28.839 -1482.289837 -1490.887965 -1499.184889 -1379.144928
23252    gdb_23253                ON=C1CC2NC2C1=O       3.09101    1.454430    1.105340   3.2683   70.32 -0.2316 -0.0639  0.1677  1060.5188  0.113112 -453.892580 -453.885015 -453.884071 -453.924846  28.796 -1481.047997 -1489.632320 -1497.929244 -1377.909990
23253    gdb_23254                ON=C1C2OC2CC1=O       2.96179    1.520030    1.088630   2.6412   67.18 -0.2448 -0.0744  0.1704  1044.6637  0.100300 -473.777538 -473.770117 -473.769173 -473.809722  27.973 -1421.129045 -1428.915177 -1436.619105 -1324.677147
23254    gdb_23255                ON=C1CC2OC2C1=O       3.12744    1.466850    1.107750   2.9054   66.56 -0.2413 -0.0742  0.1671  1039.2692  0.100378 -473.774292 -473.766837 -473.765893 -473.806522  27.958 -1419.092151 -1426.856947 -1434.560875 -1322.669118
23255    gdb_23256                ON=C1C2CN2CC1=O       2.99209    1.502180    1.087210   1.8504   71.47 -0.2297 -0.0750  0.1547  1062.1480  0.112597 -453.887471 -453.879938 -453.878994 -453.919666  28.711 -1477.842053 -1486.446457 -1494.743381 -1374.659493
23256    gdb_23257                ON=C1CN2CC2C1=O       3.13959    1.452810    1.106490   2.1892   70.95 -0.2374 -0.0723  0.1651  1056.4836  0.112831 -453.887512 -453.879980 -453.879036 -453.919742  28.596 -1477.867781 -1486.472812 -1494.769736 -1374.707184
23257    gdb_23258                ON=C1C2CC2NC1=O       2.96100    1.528070    1.092480   3.6443   71.50 -0.2388 -0.0432  0.1956  1058.5405  0.113673 -453.921169 -453.913682 -453.912738 -453.953157  28.983 -1498.987852 -1507.621120 -1515.918044 -1395.675397
23258    gdb_23259                ON=C1C2CC2OC1=O       3.02681    1.550040    1.104980   3.9659   67.34 -0.2595 -0.0610  0.1985  1033.5607  0.100993 -473.795273 -473.788022 -473.787078 -473.827131  27.713 -1432.257917 -1440.150725 -1447.854653 -1335.601451
23259    gdb_23260                CC1=CC2CC2C1=NO       2.81044    1.490740    1.056950   0.8092   83.95 -0.2138 -0.0268  0.1870  1139.5162  0.147932 -401.914877 -401.906725 -401.905781 -401.947218  31.991 -1779.976969 -1790.859858 -1800.935770 -1657.393714
23260    gdb_23261                CC1=CC2NC2C1=NO       2.83243    1.503590    1.059330   1.4562   80.25 -0.2228 -0.0335  0.1893  1118.2093  0.136438 -417.950477 -417.942450 -417.941506 -417.982774  31.192 -1653.712118 -1663.784265 -1673.267181 -1537.478626
23261    gdb_23262                CC1=CC2OC2C1=NO       2.84764    1.513880    1.062880   2.0234   75.82 -0.2351 -0.0467  0.1884  1097.0041  0.123738 -437.832323 -437.824420 -437.823475 -437.864568  30.377 -1591.840358 -1601.101764 -1609.991056 -1482.311800
23262    gdb_23263                CC1=CN2CC2C1=NO       2.89456    1.495600    1.060930   1.0862   80.82 -0.2076 -0.0296  0.1780  1115.3395  0.136184 -417.953037 -417.944965 -417.944021 -417.985358  31.112 -1655.318541 -1665.362450 -1674.845366 -1539.100109
23263    gdb_23264                NC1=NC2CC2C1=NO       2.98606    1.532470    1.094780   1.7647   76.16 -0.2174 -0.0366  0.1808  1070.5490  0.125602 -434.029525 -434.021751 -434.020807 -434.061411  30.858 -1554.711278 -1564.053005 -1572.942925 -1444.597254
23264    gdb_23265                 CC1C2CC2CC1=NO       2.47706    1.478400    1.059150   0.7458   81.46 -0.2403  0.0113  0.2516  1178.4601  0.171327 -403.117277 -403.108733 -403.107789 -403.150238  33.476 -1906.642171 -1919.056181 -1930.318085 -1771.077009
23265    gdb_23266                 CC1C2NC2CC1=NO       2.56290    1.477240    1.059720   2.0018   78.24 -0.2362  0.0141  0.2504  1157.0887  0.159977 -419.159490 -419.151096 -419.150151 -419.192347  32.640 -1784.527037 -1796.145994 -1806.814274 -1655.273988
23266    gdb_23267                 CC1C2OC2CC1=NO       2.60261    1.483190    1.063410   1.6892   74.28 -0.2463  0.0073  0.2537  1135.8594  0.147123 -439.043683 -439.035357 -439.034413 -439.076597  31.874 -1724.128041 -1734.901115 -1744.977027 -1601.648324
23267    gdb_23268                 ON=C1CC2CC2C1O       2.56750    1.494760    1.084360   1.5498   74.22 -0.2536 -0.0013  0.2523  1121.5041  0.147918 -439.041289 -439.033018 -439.032074 -439.074107  32.080 -1722.625784 -1733.433372 -1743.509284 -1600.085827
23268    gdb_23269                 ON=C1CN2CC2C1O       2.60984    1.514500    1.093370   1.5763   70.77 -0.2405 -0.0099  0.2306  1094.7067  0.136063 -455.073885 -455.065695 -455.064751 -455.106749  31.220 -1594.475896 -1604.445132 -1613.928048 -1478.342178
23269    gdb_23270                 ON=C1CC2NC2C1O       2.67836    1.471760    1.072360   2.8204   70.91 -0.2435  0.0027  0.2462  1108.7805  0.136688 -455.081869 -455.073794 -455.072850 -455.114858  31.121 -1599.485928 -1609.527327 -1619.010243 -1483.430648
23270    gdb_23271                 ON=C1CC2OC2C1O       2.65437    1.500050    1.081510   2.0947   67.08 -0.2526 -0.0043  0.2483  1085.7245  0.123683 -474.964352 -474.956284 -474.955340 -474.997386  30.504 -1538.013891 -1547.171130 -1556.061050 -1428.724414
23271    gdb_23272                 CC1CC2CC2C1=NO       2.62820    1.430800    1.125990   0.9466   82.02 -0.2285  0.0138  0.2424  1150.4182  0.171672 -403.115545 -403.107032 -403.106088 -403.148281  33.486 -1905.555325 -1917.988789 -1929.250693 -1769.848974
23272    gdb_23273                 CC1CC2NC2C1=NO       2.68135    1.438250    1.147860   1.6821   78.81 -0.2319  0.0083  0.2401  1120.9410  0.160349 -419.157078 -419.148748 -419.147803 -419.189703  32.583 -1783.013485 -1794.672602 -1805.340883 -1653.614854
23273    gdb_23274                 CC1CC2OC2C1=NO       2.71739    1.449860    1.157310   1.8066   74.92 -0.2465 -0.0034  0.2431  1097.2550  0.147624 -439.041433 -439.033225 -439.032280 -439.074005  31.732 -1722.716145 -1733.563266 -1743.638551 -1600.021821
23274    gdb_23275                 CC1OC2CC2C1=NO       2.74670    1.474070    1.136790   0.7367   75.32 -0.2332  0.0021  0.2353  1101.1078  0.146958 -439.033490 -439.025137 -439.024193 -439.066209  32.255 -1717.731841 -1728.487973 -1738.563885 -1595.129761
23275    gdb_23276                 ON=C1C2CC2CC1O       2.77913    1.464850    1.166510   0.8372   74.97 -0.2383 -0.0008  0.2375  1085.7124  0.148381 -439.041773 -439.033636 -439.032691 -439.074386  31.906 -1722.929498 -1733.821172 -1743.896457 -1600.260902
23276    gdb_23277                 ON=C1C2NC2CC1O       2.80728    1.482000    1.129100   2.3559   71.61 -0.2419 -0.0073  0.2346  1079.6915  0.136748 -455.078512 -455.070494 -455.069550 -455.111165  31.143 -1597.379380 -1607.456547 -1616.939463 -1481.113258
23277    gdb_23278                 ON=C1C2OC2CC1O       2.83539    1.496900    1.139380   2.5155   67.92 -0.2532 -0.0178  0.2355  1055.7204  0.124063 -474.962701 -474.954799 -474.953855 -474.995284  30.290 -1536.977874 -1546.239279 -1555.129199 -1427.405390
23278    gdb_23279                 ON=C1C2CN2CC1O       2.85966    1.470900    1.173730   1.5542   71.70 -0.2321 -0.0127  0.2193  1060.4081  0.136576 -455.075664 -455.067666 -455.066722 -455.108155  30.991 -1595.592235 -1605.681952 -1615.164868 -1479.224456
23279    gdb_23280                CC1=CC2CC1C2=NO       3.13704    1.209090    1.114590   1.1719   82.11 -0.2233  0.0120  0.2353  1175.6690  0.147344 -401.873588 -401.865408 -401.864463 -401.906195  31.789 -1754.067750 -1764.933068 -1775.008353 -1631.651412
23280    gdb_23281                CC1=CC2NC1C2=NO       3.04597    1.250170    1.130290   2.2289   78.22 -0.2192  0.0001  0.2194  1146.3111  0.135973 -417.908754 -417.900672 -417.899728 -417.941324  31.047 -1627.530560 -1637.568194 -1647.051110 -1511.468378
23281    gdb_23282                CC1=CC2OC1C2=NO       3.21792    1.213020    1.115310   1.9133   74.45 -0.2307 -0.0051  0.2256  1144.0102  0.123002 -437.786126 -437.778085 -437.777140 -437.818737  30.506 -1562.851325 -1572.026134 -1580.915427 -1453.552435
23282    gdb_23283               CC1C2CC(=NO)C1O2       2.78849    1.352850    1.184000   1.8575   74.97 -0.2455  0.0088  0.2543  1108.7870  0.147602 -439.021191 -439.013160 -439.012216 -439.053657  31.323 -1710.014108 -1720.972298 -1731.048210 -1587.253268
23283    gdb_23284               CC1C2CC1C(C2)=NO       3.80596    1.081150    1.030640   1.2416   83.30 -0.2333  0.0240  0.2573  1248.2894  0.171941 -403.102074 -403.093902 -403.092958 -403.134475  32.654 -1897.102152 -1909.749595 -1921.011499 -1761.185585
23284    gdb_23285                 CC1C2CN1CC2=NO       3.98670    1.093970    1.047440   0.9920   79.64 -0.2271  0.0168  0.2439  1215.4546  0.160306 -419.129079 -419.121019 -419.120075 -419.161422  31.856 -1765.443861 -1777.272405 -1787.941313 -1635.868272
23285    gdb_23286               CN1C2CC1C(C2)=NO       3.89993    1.109080    1.060000   1.6118   80.25 -0.2157  0.0195  0.2352  1208.5970  0.159740 -419.127428 -419.119343 -419.118398 -419.159750  32.044 -1764.407843 -1776.220700 -1786.888981 -1634.819077
23286    gdb_23287                 ON=C1CC2NC1C2O       4.10307    1.085980    1.033660   1.8193   72.54 -0.2381  0.0056  0.2437  1171.4871  0.137485 -455.069406 -455.061855 -455.060911 -455.101314  30.171 -1591.665283 -1602.035497 -1611.518413 -1474.931667
23287    gdb_23288                 ON=C1CC2OC1C2O       4.17780    1.089630    1.034670   1.0886   68.60 -0.2465 -0.0004  0.2461  1156.6159  0.124381 -474.945605 -474.938085 -474.937141 -474.977520  29.690 -1526.249980 -1535.751094 -1544.641014 -1416.258320
23288    gdb_23289                 ON=C1CC2CC1C2O       3.98152    1.085750    1.035450   0.7234   75.89 -0.2337  0.0179  0.2516  1189.2528  0.148385 -439.027378 -439.019508 -439.018564 -439.059482  31.417 -1713.896506 -1724.955725 -1735.031637 -1590.908507
23289    gdb_23290                 CC1CC2CC1C2=NO       2.55486    1.386330    1.185670   1.1254   82.63 -0.2382  0.0234  0.2617  1148.3906  0.171972 -403.097216 -403.088954 -403.088010 -403.129804  32.696 -1894.053713 -1906.644681 -1917.906585 -1758.254490
23290    gdb_23291                 CC1CC2NC1C2=NO       2.52940    1.422080    1.198110   1.8916   78.79 -0.2429  0.0152  0.2582  1122.0855  0.160498 -419.132084 -419.123924 -419.122980 -419.164627  31.969 -1767.329525 -1779.095319 -1789.764227 -1637.879439
23291    gdb_23292                 CC1CC2OC1C2=NO       2.61913    1.385380    1.182400   1.5024   75.01 -0.2488  0.0089  0.2577  1117.6833  0.147587 -439.012010 -439.003886 -439.002942 -439.044603  31.443 -1704.252948 -1715.152779 -1725.228691 -1581.571801
23292    gdb_23293                 CC1OC2CC1C2=NO       2.67421    1.408160    1.205980   1.4113   76.07 -0.2384  0.0070  0.2455  1101.3278  0.147451 -439.012904 -439.004842 -439.003898 -439.045348  31.430 -1704.813941 -1715.752678 -1725.828590 -1582.039295
23293    gdb_23294               ON=C1C2CC1C(O)C2       2.56811    1.428920    1.210940   1.5069   75.31 -0.2450  0.0115  0.2566  1088.3687  0.148613 -439.022895 -439.014987 -439.014042 -439.055237  31.305 -1711.083384 -1722.118757 -1732.194041 -1588.244732
23294    gdb_23295               ON=C1C2CC(O)C1N2       2.67500    1.389180    1.193980   1.7049   72.05 -0.2395  0.0050  0.2445  1080.7282  0.137141 -455.057909 -455.050049 -455.049105 -455.090283  30.696 -1584.450812 -1594.627126 -1604.110042 -1468.009615
23295    gdb_23296               ON=C1C2CC(O)C1O2       2.70120    1.396260    1.199690   2.1777   68.20 -0.2487  0.0067  0.2555  1066.4586  0.123853 -474.933664 -474.925750 -474.924806 -474.966123  30.286 -1518.756895 -1528.010770 -1536.900690 -1409.106600
23296    gdb_23297              ON=C1CC(=O)C2CC12       2.91989    1.329370    0.989210   2.5016   73.53 -0.2385 -0.0211  0.2174  1152.8639  0.124148 -437.865356 -437.857606 -437.856662 -437.897759  29.944 -1612.568863 -1621.926277 -1630.816197 -1503.139451
23297    gdb_23298              ON=C1CC(=O)C2NC12       2.96689    1.336110    0.997520   2.8060   70.03 -0.2383 -0.0284  0.2099  1129.8737  0.112591 -453.900829 -453.893189 -453.892245 -453.933180  29.203 -1486.224319 -1494.761579 -1503.058503 -1383.139650
23298    gdb_23299              ON=C1CC(=O)C2OC12       3.05375    1.330510    0.999000   2.4066   66.25 -0.2526 -0.0414  0.2112  1111.8080  0.099898 -473.781555 -473.774026 -473.773082 -473.813892  28.331 -1423.649749 -1431.368109 -1439.072037 -1327.293859
23299    gdb_23300              ON=C1CC(=O)N2CC12       3.23659    1.302220    0.990080   3.2740   69.74 -0.2519 -0.0241  0.2277  1130.1715  0.112234 -453.906991 -453.899328 -453.898384 -453.939511  29.003 -1490.091029 -1498.613856 -1506.910780 -1387.112410
23300    gdb_23301              CC1=CC(=NO)C2CC12       2.86774    1.299650    0.956220   1.7015   85.93 -0.2115 -0.0262  0.1853  1234.1896  0.147704 -401.918929 -401.910651 -401.909707 -401.951546  32.098 -1782.519636 -1793.323458 -1803.399370 -1660.109572
23301    gdb_23302              CC1=CC(=NO)C2CN12       3.14131    1.281910    0.968370   1.3450   82.70 -0.2075 -0.0285  0.1790  1203.3241  0.135927 -417.959035 -417.950881 -417.949937 -417.991571  31.204 -1659.082340 -1669.074794 -1678.557710 -1542.998823
23302    gdb_23303              CC1=CC(=NO)C2NC12       2.92100    1.301910    0.957290   2.0944   82.44 -0.2195 -0.0325  0.1870  1215.5832  0.136247 -417.954003 -417.945858 -417.944913 -417.986555  31.274 -1655.924715 -1665.922816 -1675.405104 -1539.851238
23303    gdb_23304              CC1=CC(=NO)C2OC12       2.96375    1.303970    0.960160   2.1182   78.22 -0.2314 -0.0453  0.1861  1196.5811  0.123500 -437.835437 -437.827393 -437.826449 -437.867966  30.494 -1593.794421 -1602.967348 -1611.857268 -1484.444076
23304    gdb_23305              NC1=CC(=NO)C2CC12       2.94564    1.308520    0.964470   3.4439   83.23 -0.1864 -0.0041  0.1823  1195.2273  0.137228 -417.973774 -417.965751 -417.964807 -418.005940  31.940 -1668.331195 -1678.405852 -1687.888768 -1552.015500
23305    gdb_23306              NC1=CC(=NO)C2NC12       3.00323    1.310130    0.965130   3.2508   79.98 -0.1916 -0.0113  0.1803  1176.9068  0.125773 -434.008612 -434.000729 -433.999785 -434.040714  31.072 -1541.588183 -1550.861511 -1559.751431 -1431.609700
23306    gdb_23307              NC1=CC(=NO)C2OC12       3.05469    1.311500    0.968350   3.1351   76.02 -0.2002 -0.0241  0.1762  1157.5742  0.112976 -453.890337 -453.882557 -453.881613 -453.922393  30.344 -1479.640494 -1488.089903 -1496.386827 -1376.370710
23307    gdb_23308               CC1CC(=NO)C2CC12       2.90793    1.239020    0.955350   1.1471   83.07 -0.2275  0.0175  0.2450  1264.9247  0.171393 -403.118269 -403.109730 -403.108786 -403.151194  33.574 -1907.264660 -1919.681808 -1930.943712 -1771.676908
23308    gdb_23309               CC1CC(=NO)C2NC12       3.02646    1.235800    0.961040   1.7259   79.76 -0.2300  0.0109  0.2408  1242.0737  0.160059 -419.158787 -419.150398 -419.149454 -419.191624  32.707 -1784.085898 -1795.707992 -1806.376900 -1654.820299
23309    gdb_23310               CC1CC(=NO)C2OC12       3.09973    1.237370    0.967030   1.8653   75.90 -0.2455 -0.0014  0.2441  1220.7468  0.147301 -439.042473 -439.034168 -439.033224 -439.075363  31.874 -1723.368755 -1734.155007 -1744.230919 -1600.873978
23310    gdb_23311               ON=C1CC(O)C2CC12       3.00763    1.239600    0.961050   1.0565   75.93 -0.2316  0.0137  0.2454  1210.7970  0.147854 -439.041490 -439.033191 -439.032247 -439.074289  32.341 -1722.751913 -1733.541931 -1743.617843 -1600.200033
23311    gdb_23312               ON=C1CC(O)C2NC12       3.16599    1.231800    0.970760   2.0242   72.07 -0.2380  0.0032  0.2411  1185.2079  0.136822 -455.083948 -455.075925 -455.074981 -455.116713  31.143 -1600.790519 -1610.864549 -1620.347465 -1484.594678
23312    gdb_23313               ON=C1CC(O)C2OC12       3.14797    1.242710    0.968190   2.8063   68.75 -0.2499 -0.0053  0.2446  1170.9995  0.123668 -474.962520 -474.954454 -474.953510 -474.995174  30.699 -1536.864295 -1546.022789 -1554.912709 -1427.336364
23313    gdb_23314                ON=C1CC2CC2C=C1       3.47507    1.239050    1.050340   1.2499   83.73 -0.2158 -0.0284  0.1874  1162.1254  0.149421 -401.917374 -401.909712 -401.908768 -401.949392  30.644 -1781.543859 -1792.734227 -1802.810139 -1658.757918
23314    gdb_23315                ON=C1CC2NC2C=C1       3.53503    1.251340    1.052060   2.2245   80.23 -0.2190 -0.0323  0.1867  1140.7289  0.137943 -417.956631 -417.949097 -417.948152 -417.988590  29.833 -1657.573809 -1667.955318 -1677.437606 -1541.128219
23315    gdb_23316                ON=C1CC2OC2C=C1       3.57850    1.260720    1.056550   1.9093   76.13 -0.2286 -0.0449  0.1837  1118.2887  0.125100 -437.839963 -437.832516 -437.831572 -437.871919  29.075 -1596.634527 -1606.182077 -1615.071997 -1486.924619
23316    gdb_23317                ON=C1CN2CC2C=C1       3.54835    1.269290    1.076430   1.0848   80.74 -0.2182 -0.0372  0.1810  1122.6219  0.137518 -417.950653 -417.943117 -417.942173 -417.982577  29.771 -1653.822560 -1664.202814 -1673.685730 -1537.355007
23317    gdb_23318                 ON=C1CCC2CC2C1       2.94886    1.270990    1.091210   0.8729   81.43 -0.2381  0.0142  0.2522  1179.8428  0.172993 -403.114185 -403.106053 -403.105109 -403.146906  32.246 -1904.701913 -1917.374457 -1928.636361 -1768.986149
23318    gdb_23319                 ON=C1CCC2OC2C1       3.57249    1.201780    0.996500   1.3100   74.49 -0.2429  0.0105  0.2533  1179.4692  0.148706 -439.044489 -439.036599 -439.035655 -439.077061  30.724 -1724.633813 -1735.680481 -1745.756393 -1601.939488
23319    gdb_23320                 ON=C1COC2CC2C1       3.33504    1.241740    1.053510   1.3520   75.15 -0.2433  0.0023  0.2456  1159.9643  0.148318 -439.026501 -439.018496 -439.017552 -439.059332  31.021 -1713.346181 -1724.320686 -1734.396598 -1590.814381
23320    gdb_23321                ON=C1CC2CC1C=C2       3.47796    1.327210    1.245790   0.9137   79.48 -0.2332  0.0021  0.2354  1060.3036  0.149918 -401.918274 -401.911130 -401.910186 -401.949655  29.437 -1782.108617 -1793.624035 -1803.699947 -1658.922953
23321    gdb_23322                ON=C1CC2OC1C=C2       3.63079    1.338470    1.257040   1.5499   71.99 -0.2417 -0.0096  0.2321  1020.9068  0.125648 -437.835825 -437.828859 -437.827915 -437.867153  28.075 -1594.037895 -1603.887276 -1612.777196 -1483.933911
23322    gdb_23323                 ON=C1CC2CC1CO2       3.45210    1.283940    1.203840   1.2129   74.51 -0.2408  0.0107  0.2515  1080.2634  0.149686 -439.056035 -439.048727 -439.047783 -439.087725  29.397 -1731.879032 -1743.290911 -1753.366823 -1608.631244
23323    gdb_23324                 ON=C1CC2CCC1C2       3.25934    1.278390    1.192730   1.0455   81.46 -0.2352  0.0186  0.2539  1125.9590  0.173933 -403.137271 -403.129731 -403.128787 -403.169129  30.838 -1919.188586 -1932.232615 -1943.494519 -1782.931282
23324    gdb_23325                 ON=C1CC2CCC1O2       3.40887    1.287070    1.199410   1.4206   73.98 -0.2449  0.0090  0.2539  1087.4280  0.149832 -439.059568 -439.052208 -439.051263 -439.091397  29.428 -1734.096021 -1745.475269 -1755.550554 -1610.935457
23325    gdb_23326                 ON=C1CC2COC1C2       3.42908    1.293770    1.208800   1.9690   74.89 -0.2395  0.0071  0.2465  1080.2238  0.149736 -439.054156 -439.046863 -439.045919 -439.085833  29.327 -1730.699942 -1742.121234 -1752.197146 -1607.443997
23326    gdb_23327                 ON=C1CC2COC1O2       3.36906    1.414950    1.258000   1.7772   67.14 -0.2437 -0.0021  0.2416  1012.4039  0.125789 -474.977936 -474.970800 -474.969856 -475.009600  27.859 -1546.537974 -1556.280051 -1565.169971 -1436.388809
23327    gdb_23328                 ON=C1CC2OCC1O2       3.61402    1.296580    1.213990   1.0105   66.93 -0.2513  0.0003  0.2516  1040.7081  0.125715 -474.981751 -474.974666 -474.973722 -475.013366  27.824 -1548.931920 -1558.706001 -1567.595921 -1438.752008
23328    gdb_23329                ON=C1C2CC1C2C#C       2.22325    1.579530    1.082460   1.2117   79.40 -0.2391  0.0306  0.2697  1120.6950  0.122965 -400.607760 -400.599665 -400.598720 -400.640418  31.235 -1587.600908 -1596.742459 -1605.631751 -1478.587534
23329    gdb_23330                ON=C1C2CC1C2C#N       2.25579    1.572470    1.086450   4.2383   74.19 -0.2534  0.0129  0.2663  1096.4489  0.112735 -416.713879 -416.706165 -416.705220 -416.746350  29.099 -1505.587364 -1514.078816 -1522.375112 -1402.834020
23330    gdb_23331                ON=C1C2NC1C2C#C       2.17433    1.619400    1.081430   1.7233   75.89 -0.2474  0.0171  0.2645  1102.4055  0.111176 -416.634557 -416.626529 -416.625584 -416.667230  30.614 -1455.812095 -1464.106509 -1472.402805 -1353.185508
23331    gdb_23332                ON=C1C2NC1C2C#N       2.19976    1.616210    1.085890   2.9665   70.84 -0.2629 -0.0004  0.2624  1078.1024  0.100851 -432.739544 -432.731885 -432.730941 -432.772036  28.540 -1373.088211 -1380.724995 -1388.428923 -1276.725419
23332    gdb_23333                ON=C1C2OC1C2C#C       2.26185    1.545040    1.062960   1.3782   71.80 -0.2517  0.0018  0.2535  1101.3080  0.098205 -436.511787 -436.503811 -436.502867 -436.544485  30.111 -1391.043753 -1398.482245 -1406.186173 -1295.170418
23333    gdb_23334                ON=C1C2OC1C2C#N       2.29177    1.540460    1.067000   2.1021   66.88 -0.2672 -0.0166  0.2506  1076.9544  0.087843 -452.616125 -452.608509 -452.607564 -452.648642  28.069 -1307.912616 -1314.687831 -1321.798135 -1218.303076
23334    gdb_23335                ON=C1C2CC1C2C=O       2.53482    1.284830    0.986920   2.6396   74.48 -0.2407 -0.0331  0.2076  1189.2503  0.123164 -437.785670 -437.777611 -437.776666 -437.818698  30.057 -1562.565181 -1571.728695 -1580.617987 -1453.527962
23335    gdb_23336                ON=C1C2NC1C2C=O       2.46776    1.309250    0.984170   0.9996   70.71 -0.2417 -0.0422  0.1995  1172.9291  0.111297 -453.810720 -453.802699 -453.801755 -453.843855  29.503 -1429.680110 -1437.978289 -1446.275213 -1327.087409
23336    gdb_23337                ON=C1C2OC1C2C=O       2.26762    1.585610    1.114400   1.8567   66.36 -0.2538 -0.0444  0.2094  1065.2085  0.098073 -473.685180 -473.677176 -473.676232 -473.718341  28.979 -1363.173569 -1370.593863 -1378.297791 -1267.334747
23337    gdb_23338                ON=C1C2CC1N2C=O       2.31166    1.541960    1.105630   3.3441   71.62 -0.2484 -0.0085  0.2399  1089.0427  0.111364 -453.830705 -453.822798 -453.821853 -453.863541  29.255 -1442.220877 -1450.590592 -1458.886889 -1339.440551
23338    gdb_23339                 CCC1C2CC1C2=NO       3.46545    0.956870    0.866670   1.5454   84.41 -0.2335  0.0367  0.2702  1416.1668  0.170421 -403.048354 -403.039438 -403.038494 -403.082253  33.895 -1863.392368 -1875.572945 -1886.834849 -1728.415810
23339    gdb_23340                 CCC1C2NC1C2=NO       3.76844    0.931610    0.856010   0.3578   81.48 -0.2306  0.0227  0.2534  1412.8908  0.158960 -419.083568 -419.074762 -419.073818 -419.117274  33.161 -1736.885299 -1748.245722 -1758.914630 -1608.165005
23340    gdb_23341                 CCC1C2OC1C2=NO       3.80274    0.934200    0.857070   1.7550   77.46 -0.2455  0.0099  0.2554  1398.0235  0.145634 -438.956788 -438.948010 -438.947066 -438.990495  32.777 -1669.600646 -1680.090087 -1690.165999 -1547.618544
23341    gdb_23342                 CCN1C2CC1C2=NO       2.20396    1.430910    1.048220   0.1607   80.96 -0.2280  0.0238  0.2518  1214.6063  0.158064 -419.079398 -419.070589 -419.069645 -419.113157  33.309 -1734.268586 -1745.627127 -1756.296035 -1605.581550
23342    gdb_23343                 COC1C2CC1C2=NO       3.90861    0.973650    0.900140   1.4146   77.52 -0.2369  0.0281  0.2650  1332.2784  0.146505 -438.967285 -438.958647 -438.957703 -439.000830  32.203 -1676.187608 -1686.764900 -1696.840812 -1554.103850
23343    gdb_23344                 COC1C2NC1C2=NO       4.11483    0.955670    0.890530   1.3003   74.70 -0.2315  0.0140  0.2456  1328.7764  0.134833 -454.995215 -454.986619 -454.985675 -455.028847  31.536 -1545.109763 -1554.824230 -1564.307146 -1429.457972
23344    gdb_23345                 COC1C2OC1C2=NO       4.13660    0.956400    0.888500   2.3975   70.70 -0.2477  0.0008  0.2484  1318.0881  0.121503 -474.867576 -474.858998 -474.858054 -474.901250  31.152 -1477.286080 -1486.123290 -1495.013210 -1368.398209
23345    gdb_23346                 OCC1C2CC1C2=NO       4.13087    0.896560    0.863320   2.5194   77.40 -0.2346  0.0361  0.2707  1375.4292  0.146980 -438.967470 -438.958776 -438.957832 -439.001206  32.582 -1676.303697 -1686.845848 -1696.921760 -1554.339793
23346    gdb_23347                 OCC1C2NC1C2=NO       3.87520    0.924670    0.853500   1.3026   74.03 -0.2366  0.0172  0.2538  1356.9223  0.135634 -455.003351 -454.994776 -454.993831 -455.036962  31.882 -1550.215176 -1559.942821 -1569.425109 -1434.550207
23347    gdb_23348                 OCC1C2OC1C2=NO       3.91860    0.927130    0.854990   0.5174   70.12 -0.2515  0.0042  0.2557  1341.8947  0.122269 -474.876162 -474.867612 -474.866668 -474.909761  31.511 -1482.673873 -1491.528652 -1500.418572 -1373.738938
23348    gdb_23349               ON=C1CC(C1)C1CC1       5.59344    0.740470    0.679080   1.0623   84.61 -0.2392  0.0100  0.2492  1647.5361  0.169913 -403.083302 -403.074238 -403.073294 -403.117964  34.089 -1885.322553 -1897.410258 -1908.672162 -1750.824784
23349    gdb_23350               ON=C1CC(C1)C1CO1       5.10491    0.814990    0.784600   2.1284   76.52 -0.2412  0.0093  0.2504  1458.5151  0.146254 -439.005718 -438.997034 -438.996089 -439.039770  32.134 -1700.304661 -1710.853088 -1720.928372 -1578.539050
23350    gdb_23351               ON=C1CC(C1)N1CC1       5.73492    0.777720    0.709500   1.7252   81.75 -0.2394  0.0089  0.2483  1566.4154  0.158085 -419.118654 -419.109816 -419.108872 -419.152913  33.064 -1758.902079 -1770.242422 -1780.911330 -1630.528798
23351    gdb_23352               C1CC1N2CC(=NO)C2       5.86181    0.777940    0.710820   0.8192   82.01 -0.2220  0.0050  0.2271  1569.8951  0.158111 -419.116908 -419.108047 -419.107103 -419.151002  33.097 -1757.806449 -1769.132359 -1779.801267 -1629.329629
23352    gdb_23353               CC(=NO)C1CC2CC12       3.18003    1.151790    0.942180   0.6588   81.73 -0.2357  0.0178  0.2536  1286.5934  0.169816 -403.080419 -403.071295 -403.070351 -403.114760  34.240 -1883.513444 -1895.563499 -1906.825403 -1748.814245
23353    gdb_23354               CC(=NO)C1CC2NC12       3.98943    0.978670    0.917300   1.9561   79.96 -0.2267  0.0162  0.2429  1317.8284  0.158852 -419.119618 -419.110775 -419.109831 -419.153639  33.326 -1759.506998 -1770.844203 -1781.513111 -1630.984370
23354    gdb_23355               CC(=NO)C1CC2OC12       3.26748    1.170050    0.957260   2.0766   74.71 -0.2385  0.0139  0.2525  1237.5036  0.145438 -439.001599 -438.992643 -438.991699 -439.036152  32.732 -1697.719952 -1708.097696 -1718.173608 -1576.268723
23355    gdb_23356               CC(=NO)C1OC2CC12       3.27081    1.184430    0.974090   1.1919   74.54 -0.2367  0.0064  0.2432  1225.0051  0.145530 -438.996567 -438.987639 -438.986695 -439.031203  32.783 -1694.562327 -1704.957641 -1715.033553 -1573.163180
23356    gdb_23357             CC12CC3C(C13)C2=NO       2.73819    1.532780    1.177210   1.5144   79.75 -0.2250  0.0311  0.2560  1084.6395  0.147021 -401.859243 -401.851172 -401.850228 -401.891498  31.755 -1745.066133 -1755.999850 -1766.075762 -1622.428912
23357    gdb_23358             CC12CC3C(N13)C2=NO       2.85142    1.526500    1.189260   1.3670   76.62 -0.2306  0.0114  0.2421  1061.7344  0.135524 -417.909237 -417.901273 -417.900329 -417.941468  30.777 -1627.833647 -1637.945327 -1647.428243 -1511.558739
23358    gdb_23359             CC12CN3C(C13)C2=NO       2.76163    1.553880    1.179880   1.5430   76.09 -0.2325  0.0131  0.2456  1063.0966  0.135302 -417.894260 -417.886315 -417.885371 -417.926463  30.812 -1618.435445 -1628.559047 -1638.041963 -1502.142967
23359    gdb_23360             CC12OC3C(C13)C2=NO       2.95565    1.632420    1.262880   1.9316   71.81 -0.2322  0.0157  0.2479   994.5234  0.122493 -437.770152 -437.762346 -437.761402 -437.802128  30.461 -1552.827496 -1562.149770 -1571.039690 -1443.130138
23360    gdb_23361             ON=C1C2C3CC1(O)C23       3.08061    1.617750    1.278130   1.0977   71.67 -0.2392  0.0178  0.2571   981.3185  0.123693 -437.786308 -437.778784 -437.777839 -437.817881  30.249 -1562.965532 -1572.464763 -1581.354055 -1453.015287
23361    gdb_23362               ON=C1C2C3N2CC13O       3.13969    1.623550    1.278400   1.4764   68.16 -0.2412  0.0011  0.2424   961.4530  0.112024 -453.821499 -453.814115 -453.813171 -453.853007  29.253 -1436.444030 -1445.141932 -1453.438856 -1332.830371
23362    gdb_23363              CC(=NO)C(=O)N1CC1       2.78997    1.228190    0.883230   3.0550   75.06 -0.2490 -0.0474  0.2016  1284.7976  0.133879 -455.102023 -455.092624 -455.091680 -455.136925  33.256 -1612.132744 -1621.343321 -1630.826238 -1497.277890
23363    gdb_23364      NC(=[NH2+])C(=N[O-])C1CN1       2.68984    1.290920    0.934150   6.8690   79.81 -0.1808 -0.0490  0.1318  1228.9012  0.136242 -451.249106 -451.240078 -451.239134 -451.282846  34.001 -1543.553541 -1552.996296 -1562.479212 -1427.609330
23364    gdb_23365      NC(=[NH2+])C(=N[O-])C1CO1       1.93801    1.703010    0.969280   5.8361   75.47 -0.1766 -0.0389  0.1376  1170.3807  0.123350 -471.137692 -471.128810 -471.127866 -471.171407  32.963 -1485.911192 -1494.557011 -1503.446931 -1376.688858
23365    gdb_23366              C1CC1C(=NO)C(=O)N       2.57801    1.294170    0.924190   3.2315   73.46 -0.2475 -0.0376  0.2099  1244.1443  0.135323 -455.124597 -455.115343 -455.114399 -455.159029  34.082 -1626.298133 -1635.599698 -1645.082614 -1511.148349
23366    gdb_23367               CC(C)C(=NO)C1CC1       1.82593    1.456510    0.947850   0.6709   85.89 -0.2323  0.0133  0.2455  1344.1404  0.192451 -404.299746 -404.289556 -404.288612 -404.334801  38.288 -2020.800491 -2033.958727 -2046.406623 -1873.178371
23367    gdb_23368               CC(C)C(=NO)C1CN1       1.94946    1.333720    0.979820   1.7574   82.32 -0.2303  0.0035  0.2339  1321.2329  0.181281 -420.344463 -420.334264 -420.333320 -420.380257  37.271 -1900.256639 -1912.520048 -1924.374948 -1759.475623
23368    gdb_23369               CC(C)C(=NO)C1CO1       1.78530    1.495610    0.985270   1.1665   78.80 -0.2447 -0.0005  0.2443  1289.1470  0.168137 -440.224428 -440.214342 -440.213398 -440.259705  36.697 -1837.204535 -1848.650299 -1859.912203 -1702.836660
23369    gdb_23370               CC(O)C(=NO)C1CC1       2.47252    1.196160    0.925410   2.1788   78.93 -0.2434  0.0007  0.2441  1324.2365  0.168986 -440.229992 -440.220107 -440.219163 -440.264686  36.961 -1840.695995 -1852.267889 -1863.529793 -1705.962283
23370    gdb_23371               CC(=NO)C(O)C1CC1       2.62308    1.020200    0.873030   1.7143   78.86 -0.2424  0.0115  0.2539  1407.7658  0.168151 -440.229842 -440.219556 -440.218611 -440.265706  37.317 -1840.601869 -1851.922131 -1863.183408 -1706.602342
23371    gdb_23372       CC(=N[O-])C(O)C1C[NH2+]1       3.59820    0.935900    0.881000  13.6689   82.68 -0.1073 -0.0078  0.0995  1363.9994  0.156031 -456.184464 -456.174779 -456.173834 -456.219428  35.581 -1663.522594 -1674.330809 -1684.999089 -1535.335683
23372    gdb_23373               CC(=NO)C(O)C1CO1       3.45295    0.909350    0.906790   1.4296   71.81 -0.2485  0.0063  0.2547  1360.9495  0.144782 -476.153638 -476.143813 -476.142869 -476.189509  35.030 -1656.449940 -1666.281751 -1676.357663 -1535.569744
23373    gdb_23374               CC(C1CC1)C(C)=NO       2.84013    1.008640    0.817200   0.5898   85.84 -0.2387  0.0176  0.2562  1468.2911  0.191702 -404.303295 -404.292807 -404.291863 -404.339236  38.557 -2023.027520 -2035.998759 -2048.446655 -1875.961373
23374    gdb_23375               CC(C1CO1)C(C)=NO       2.58010    1.052750    0.845620   1.6698   78.13 -0.2460  0.0105  0.2566  1411.1867  0.167635 -440.226674 -440.216350 -440.215406 -440.262682  36.878 -1838.613920 -1849.910337 -1861.172241 -1704.704755
23375    gdb_23376               CC(N1CC1)C(C)=NO       2.67300    1.034290    0.915980   0.7634   83.00 -0.2364  0.0143  0.2507  1388.8552  0.179913 -420.340940 -420.330634 -420.329689 -420.376523  37.575 -1898.045925 -1910.242190 -1922.096463 -1757.132504
23376    gdb_23377               CC1C2C3C1C2C3=NO       5.07151    0.999740    0.930890   1.6713   81.48 -0.2293  0.0315  0.2608  1285.1320  0.147025 -401.826460 -401.818510 -401.817566 -401.858789  31.054 -1724.494506 -1735.504151 -1745.580063 -1601.903720
23377    gdb_23378               CC1C2C3N1C2C3=NO       5.20404    1.019400    0.950790   2.0623   78.72 -0.2302  0.0082  0.2384  1250.4438  0.135080 -417.853925 -417.846069 -417.845125 -417.886171  30.393 -1593.124869 -1603.304320 -1612.787236 -1476.859374
23378    gdb_23379               CN1C2C3C1C2C3=NO       6.42901    0.971570    0.936010   1.1710   78.04 -0.2262  0.0250  0.2512  1260.6905  0.134955 -417.851891 -417.844105 -417.843161 -417.883982  30.360 -1591.848516 -1602.071893 -1611.554809 -1475.485757
23379    gdb_23380             ON=C1C2C3C(O)C2C13       6.38777    0.953560    0.921500   2.2455   74.10 -0.2306  0.0314  0.2620  1242.2674  0.123620 -437.752028 -437.744363 -437.743418 -437.784104  29.732 -1541.454523 -1550.865276 -1559.754568 -1431.819916
23380    gdb_23381               CC(=NO)C1C2CC1C2       3.62441    1.084560    0.962340   0.4775   82.99 -0.2391  0.0135  0.2526  1285.9674  0.170461 -403.058910 -403.050154 -403.049210 -403.093023  33.144 -1870.016353 -1882.297332 -1893.559236 -1735.174082
23381    gdb_23382               CC(=NO)C1C2CC1O2       3.69841    1.072770    0.950990   1.8756   75.22 -0.2344  0.0027  0.2371  1254.1323  0.145750 -438.970048 -438.961378 -438.960434 -439.004173  32.167 -1677.921415 -1688.478627 -1698.554539 -1556.201612
23382    gdb_23383               CC(=NO)C1C2CN1C2       3.72439    1.102730    0.981030   1.1708   79.58 -0.2306  0.0042  0.2347  1249.3346  0.158905 -419.083368 -419.074737 -419.073793 -419.117319  32.327 -1736.759797 -1748.230034 -1758.898942 -1608.193243
23383    gdb_23384               CC(=NO)C1C2CCC12       2.93285    1.204840    1.056840   0.6135   81.70 -0.2353  0.0139  0.2492  1225.8697  0.170004 -403.079864 -403.070724 -403.069780 -403.114571  34.090 -1883.165177 -1895.205192 -1906.467096 -1748.695646
23384    gdb_23385               CC(=NO)C1C2CCN12       3.01214    1.231120    1.081270   1.2977   77.82 -0.2313  0.0002  0.2315  1185.6071  0.158294 -419.116789 -419.107772 -419.106828 -419.151362  33.247 -1757.731775 -1768.959794 -1779.628702 -1629.555532
23385    gdb_23386               CC(=NO)C1C2COC12       3.02158    1.222440    1.088660   1.4959   74.51 -0.2302  0.0115  0.2416  1169.7561  0.145858 -438.994531 -438.985641 -438.984697 -439.029236  32.523 -1693.284718 -1703.703878 -1713.779790 -1571.928870
23386    gdb_23387                ON=C1C2CC1C=CC2       2.93514    1.381580    1.311150   1.0413   80.41 -0.2323  0.0123  0.2447  1058.4188  0.149269 -401.898841 -401.891348 -401.890404 -401.930602  30.114 -1769.914235 -1781.210652 -1791.286564 -1646.967024
23387    gdb_23388                ON=C1C2CC1N=CO2       3.18178    1.430050    1.348300   1.8330   69.10 -0.2478 -0.0088  0.2391   980.5610  0.114154 -453.878574 -453.871560 -453.870616 -453.910031  27.340 -1472.259106 -1481.189186 -1489.486110 -1368.613444
23388    gdb_23389                ON=C1C2CC=CC1N2       3.05117    1.371100    1.291590   0.2860   77.05 -0.2312  0.0045  0.2356  1046.0690  0.137873 -417.932895 -417.925496 -417.924552 -417.964629  29.442 -1642.679255 -1653.145478 -1662.628394 -1526.092475
23389    gdb_23390                ON=C1C2CC=CC1O2       3.05553    1.390630    1.315190   1.4093   72.87 -0.2427 -0.0080  0.2347  1022.4908  0.124912 -437.814311 -437.807003 -437.806059 -437.846011  28.750 -1580.537666 -1590.172439 -1599.062359 -1470.667115
23390    gdb_23391                 ON=C1C2CC1CCC2       2.81761    1.331290    1.246290   1.1378   81.96 -0.2354  0.0184  0.2538  1120.2587  0.173463 -403.106723 -403.098838 -403.097894 -403.138950  31.531 -1900.019441 -1912.846980 -1924.108884 -1763.993687
23391    gdb_23392                 ON=C1C2CC1COC2       3.02374    1.331210    1.254140   0.7539   75.45 -0.2376  0.0105  0.2481  1072.0662  0.149269 -439.023881 -439.016253 -439.015309 -439.055936  29.928 -1711.702107 -1722.913183 -1732.989095 -1588.683361
23392    gdb_23393                 ON=C1C2CC1OCC2       2.77774    1.394960    1.323440   1.3066   75.54 -0.2433  0.0032  0.2465  1055.4088  0.149128 -439.020383 -439.012765 -439.011820 -439.052364  30.103 -1709.507081 -1720.724432 -1730.799716 -1586.441898
23393    gdb_23394                 ON=C1C2CC1OCO2       2.99119    1.391720    1.334640   1.2081   68.58 -0.2574 -0.0128  0.2446  1010.0208  0.125127 -474.939058 -474.931776 -474.930832 -474.970773  28.486 -1522.141679 -1531.792140 -1540.682060 -1412.024517
23394    gdb_23395                 ON=C1C2CCCC1N2       2.94740    1.317510    1.225030   0.1326   78.63 -0.2320  0.0152  0.2473  1109.0244  0.161983 -419.144116 -419.136277 -419.135333 -419.176418  30.919 -1774.879714 -1786.846938 -1797.515846 -1645.278397
23395    gdb_23396                 ON=C1C2CCCC1O2       2.94013    1.343310    1.254390   1.3683   74.46 -0.2473  0.0063  0.2536  1080.9472  0.148979 -439.026417 -439.018650 -439.017705 -439.058742  30.214 -1713.293470 -1724.417322 -1734.492607 -1590.444151
23396    gdb_23397                 ON=C1C2COCC1N2       2.89881    1.367660    1.306580   1.5081   72.12 -0.2389  0.0111  0.2500  1043.4980  0.137882 -455.059656 -455.052137 -455.051193 -455.091639  29.250 -1585.547071 -1595.937365 -1605.420281 -1468.860517
23397    gdb_23398                 ON=C1C2COCC1O2       2.91738    1.387830    1.328300   0.4879   68.17 -0.2485  0.0012  0.2497  1019.5992  0.124809 -474.941027 -474.933596 -474.932652 -474.972968  28.586 -1523.377244 -1532.934206 -1541.824126 -1413.401899
23398    gdb_23399               ON=C1C2C=CC1C=C2       3.03411    1.501300    1.442450   1.0632   76.12 -0.2232 -0.0117  0.2115   968.5375  0.125464 -400.686592 -400.679610 -400.678665 -400.717700  28.599 -1637.068697 -1646.908666 -1655.797958 -1527.082685
23399    gdb_23400                ON=C1C2CCC1C=C2       2.87776    1.436730    1.396180   1.0639   79.21 -0.2374  0.0121  0.2495  1025.2840  0.149859 -401.910753 -401.903405 -401.902461 -401.942320  29.769 -1777.389122 -1788.776528 -1798.852440 -1654.320174
23400    gdb_23401                ON=C1C2COC1C=C2       3.00504    1.459170    1.413220   1.4346   72.57 -0.2398 -0.0065  0.2334   981.9542  0.125594 -437.824190 -437.817089 -437.816145 -437.855567  28.296 -1586.736828 -1596.501495 -1605.391415 -1476.663591
23401    gdb_23402                 ON=C1C2CCC1CC2       2.66893    1.392540    1.350280   0.9484   81.36 -0.2408  0.0200  0.2608  1084.1317  0.174091 -403.128701 -403.120968 -403.120023 -403.160812  31.024 -1913.810834 -1926.733754 -1937.995031 -1777.712289
23402    gdb_23403                 ON=C1C2CCC1OC2       2.78931    1.413230    1.370450   1.4215   74.76 -0.2414  0.0048  0.2462  1038.1662  0.149734 -439.044706 -439.037199 -439.036254 -439.076633  29.608 -1724.769982 -1736.056987 -1746.132271 -1601.670914
23403    gdb_23404                 ON=C1C2CNC1CN2       2.81200    1.415440    1.368100   1.2057   74.73 -0.2219  0.0091  0.2310  1033.6775  0.151219 -435.200282 -435.192748 -435.191804 -435.232206  29.835 -1661.520213 -1672.789647 -1682.865559 -1538.059072
23404    gdb_23405                 ON=C1C2COC1CN2       2.85943    1.421720    1.373010   1.6243   71.38 -0.2309  0.0015  0.2324  1014.9120  0.138399 -455.079803 -455.072405 -455.071461 -455.111646  28.997 -1598.189494 -1608.655717 -1618.138633 -1481.415090
23405    gdb_23406                 ON=C1C2COC1CO2       2.93426    1.425290    1.377450   0.7364   67.94 -0.2516 -0.0075  0.2442   996.0702  0.125493 -474.958165 -474.950936 -474.949992 -474.989863  28.103 -1534.131493 -1543.815212 -1552.705132 -1424.003664
23406    gdb_23407                 ON=C1C2COC1OC2       2.91768    1.441750    1.395030   2.1567   67.67 -0.2505 -0.0029  0.2476   991.0023  0.125923 -474.967240 -474.960061 -474.959116 -474.998911  27.874 -1539.826137 -1549.541232 -1558.430524 -1429.681365
23407    gdb_23408                ON=C1C=CC2CCC12       3.60360    1.252230    1.026810   1.2917   83.47 -0.2175 -0.0262  0.1914  1168.5005  0.149120 -401.914401 -401.906663 -401.905719 -401.946888  30.159 -1779.678275 -1790.820952 -1800.896864 -1657.186636
23408    gdb_23409                ON=C1C=CC2COC12       3.65872    1.299300    1.056260   2.2624   76.83 -0.2294 -0.0380  0.1915  1110.8636  0.125476 -437.832596 -437.825238 -437.824294 -437.864559  28.282 -1592.011668 -1601.615066 -1610.504986 -1482.306152
23409    gdb_23410                ON=C1C=CC2OCC12       3.76941    1.257510    1.035170   1.0396   75.67 -0.2307 -0.0404  0.1903  1120.0279  0.125457 -437.833899 -437.826501 -437.825557 -437.865952  28.369 -1592.829313 -1602.407610 -1611.297530 -1483.180272
23410    gdb_23411                ON=C1C=CN2CCC12       3.82829    1.257030    1.024830   1.8776   81.13 -0.1938 -0.0192  0.1746  1146.1513  0.137689 -417.956083 -417.948495 -417.947551 -417.988272  29.301 -1657.229934 -1667.577557 -1677.060473 -1540.928671
23411    gdb_23412                ON=C1CC=C2CCC12       3.62776    1.221940    0.968240   0.7982   82.69 -0.2292  0.0090  0.2382  1206.0330  0.148213 -401.891221 -401.883391 -401.882446 -401.923599  30.716 -1765.132616 -1776.217563 -1786.292847 -1642.572578
23412    gdb_23413                ON=C1CC=C2CNC12       3.63114    1.247330    0.979030   1.1707   79.23 -0.2266  0.0016  0.2282  1176.9674  0.136882 -417.922661 -417.914950 -417.914006 -417.954958  29.921 -1636.257328 -1646.527768 -1656.010684 -1520.023836
23413    gdb_23414                ON=C1CC=C2COC12       3.61980    1.268410    0.993240   1.7806   75.28 -0.2468 -0.0098  0.2370  1148.5076  0.124308 -437.798686 -437.791098 -437.790154 -437.830948  29.027 -1570.732838 -1580.191909 -1589.081829 -1461.214947
23414    gdb_23415                ON=C1CN=C2NCC12       3.73287    1.255900    0.994060   2.1876   74.09 -0.2349 -0.0054  0.2295  1142.4465  0.125876 -433.994638 -433.987127 -433.986183 -434.026742  28.924 -1532.819372 -1542.326133 -1551.216053 -1422.842145
23415    gdb_23416                ON=C1CN=C2OCC12       3.79888    1.250390    0.993470   3.1616   69.65 -0.2536 -0.0146  0.2390  1125.3731  0.113212 -453.867795 -453.860422 -453.859477 -453.899829  28.025 -1465.495186 -1474.199991 -1482.496288 -1362.211597
23416    gdb_23417                 ON=C1CCC2CCC12       3.11072    1.276570    1.033720   0.9062   81.92 -0.2360  0.0094  0.2454  1198.7836  0.172425 -403.116185 -403.108034 -403.107090 -403.149251  31.900 -1905.956931 -1918.617553 -1929.879457 -1770.457658
23417    gdb_23418                 ON=C1CCC2COC12       3.36306    1.268530    1.047560   2.1607   75.45 -0.2460 -0.0048  0.2412  1153.9871  0.148961 -439.036904 -439.029116 -439.028172 -439.069430  29.990 -1719.874157 -1730.984832 -1741.060744 -1597.150967
23418    gdb_23419                 ON=C1CCC2OCC12       3.36055    1.262460    1.043180   1.1357   74.92 -0.2440  0.0018  0.2457  1151.7936  0.148758 -439.040514 -439.032702 -439.031758 -439.073054  30.096 -1722.139465 -1733.235079 -1743.310991 -1599.425060
23419    gdb_23420                 ON=C1CNC2CNC12       3.49319    1.248710    1.036460   1.8120   75.51 -0.2186  0.0054  0.2240  1159.1618  0.149961 -435.192342 -435.184408 -435.183464 -435.224994  30.660 -1656.537791 -1667.556222 -1677.632134 -1533.533477
23420    gdb_23421                 ON=C1CNC2COC12       3.39630    1.293410    1.059240   2.1812   71.80 -0.2318 -0.0091  0.2227  1124.3661  0.137605 -455.074463 -455.066760 -455.065816 -455.106958  29.432 -1594.838596 -1605.113429 -1614.596345 -1478.473327
23421    gdb_23422                 ON=C1COC2CCC12       3.14272    1.331920    1.062160   1.0640   74.60 -0.2457 -0.0014  0.2443  1140.4335  0.148315 -439.035172 -439.027252 -439.026308 -439.068033  30.368 -1718.787312 -1729.815155 -1739.891067 -1596.274337
23422    gdb_23423                 ON=C1COC2CNC12       3.59472    1.256700    1.041950   1.6430   72.23 -0.2318 -0.0024  0.2294  1138.3800  0.136983 -455.072216 -455.064360 -455.063416 -455.104923  29.742 -1593.428584 -1603.607407 -1613.090323 -1477.196347
23423    gdb_23424                 ON=C1COC2COC12       3.47575    1.302830    1.064990   0.7988   68.52 -0.2553 -0.0169  0.2384  1104.0153  0.124573 -474.953430 -474.945784 -474.944840 -474.986019  28.574 -1531.160238 -1540.582286 -1549.472206 -1421.591519
23424    gdb_23425              ON=C1CC2C(C#C)C12       2.72159    1.286790    1.064630   1.1778   79.18 -0.2334  0.0075  0.2409  1151.3144  0.122637 -400.638697 -400.630424 -400.629479 -400.671605  31.767 -1607.014153 -1616.044008 -1624.933300 -1498.157657
23425    gdb_23426              ON=C1CC2C(C#N)C12       2.76625    1.289870    1.073570   4.2015   74.01 -0.2499 -0.0087  0.2412  1123.6816  0.112409 -416.745260 -416.737363 -416.736418 -416.778002  29.607 -1525.279224 -1533.655841 -1541.952138 -1422.695935
23426    gdb_23427              ON=C1CN2C(C#C)C12       2.84735    1.278540    1.066060   0.8738   76.10 -0.2329 -0.0066  0.2263  1131.1817  0.110867 -416.672816 -416.664684 -416.663740 -416.705613  30.869 -1479.819962 -1488.049115 -1496.346039 -1377.271186
23427    gdb_23428              ON=C1CN2C(C#N)C12       2.88490    1.287870    1.077710   2.8846   70.95 -0.2533 -0.0242  0.2291  1101.5679  0.100551 -432.777022 -432.769254 -432.768310 -432.809641  28.777 -1396.605993 -1404.174379 -1411.878307 -1300.322895
23428    gdb_23429              ON=C1CC2C(C=O)C12       3.10998    1.060830    0.936670   3.0269   75.05 -0.2388 -0.0289  0.2099  1253.1527  0.122821 -437.816351 -437.808109 -437.807164 -437.849627  30.628 -1581.817785 -1590.866464 -1599.755757 -1472.936188
23429    gdb_23430              ON=C1CN2C(C=O)C12       2.88782    1.345990    1.130720   1.6409   72.10 -0.2422 -0.0506  0.1916  1081.5108  0.110936 -453.847860 -453.839652 -453.838708 -453.881584  29.680 -1452.985794 -1461.166629 -1469.463553 -1350.762696
23430    gdb_23431                ON=C1CC2C1N2C=O       4.73271    0.912190    0.812560   3.5491   73.50 -0.2499 -0.0073  0.2426  1344.2736  0.110999 -453.863743 -453.855621 -453.854677 -453.896859  29.749 -1462.952520 -1471.187320 -1479.484244 -1360.347896
23431    gdb_23432               CCC1C2CC(=NO)C12       2.59101    1.146200    0.951750   1.1735   83.61 -0.2282  0.0153  0.2435  1324.0754  0.170000 -403.081405 -403.072312 -403.071367 -403.115582  34.419 -1884.132168 -1896.201676 -1907.462953 -1749.330057
23432    gdb_23433                 CCC1C2N1CC2=NO       3.24685    1.010250    0.934980   1.2280   80.50 -0.2273  0.0022  0.2295  1338.8881  0.158347 -419.116669 -419.107744 -419.106800 -419.150576  33.526 -1757.656474 -1768.942223 -1779.611131 -1629.062310
23433    gdb_23434               COC1C2CC(=NO)C12       2.71950    1.231260    1.026160   1.2920   76.75 -0.2258  0.0156  0.2414  1215.4323  0.146098 -438.996978 -438.988148 -438.987204 -439.030829  32.710 -1694.820233 -1705.277043 -1715.352955 -1572.928492
23434    gdb_23435               OCC1C2CC(=NO)C12       2.57984    1.181280    0.968110   1.6721   76.17 -0.2361  0.0068  0.2429  1253.4284  0.146904 -439.002237 -438.993470 -438.992526 -439.036160  32.972 -1698.120303 -1708.616646 -1718.692558 -1576.273743
23435    gdb_23436                 OCC1C2N1CC2=NO       3.14516    1.069820    0.973580   1.3492   73.23 -0.2327 -0.0016  0.2310  1245.2302  0.135081 -455.035851 -455.027174 -455.026230 -455.069645  32.130 -1570.609219 -1580.272857 -1589.755773 -1455.059084
23436    gdb_23437                ON=C1CC2C=CCC12       3.38403    1.237360    1.076090   0.7497   80.59 -0.2410  0.0073  0.2483  1153.7641  0.148582 -401.908839 -401.901095 -401.900151 -401.941327  30.285 -1776.188070 -1787.326982 -1797.402894 -1653.697058
23437    gdb_23438                ON=C1CC2N=COC12       3.90985    1.231270    1.072250   1.2129   69.28 -0.2553 -0.0195  0.2359  1092.2384  0.113532 -453.896801 -453.889531 -453.888587 -453.929048  27.462 -1483.696712 -1492.466151 -1500.763075 -1380.546783
23438    gdb_23439                ON=C1CN2C=NCC12       3.82693    1.212500    1.059960   1.9030   73.21 -0.2367 -0.0102  0.2265  1120.5459  0.125850 -434.004163 -433.996689 -433.995744 -434.036500  28.224 -1538.796395 -1548.326374 -1557.215667 -1428.965377
23439    gdb_23440                ON=C1CC2CC=CC12       3.94555    1.139970    1.001770   1.0404   81.40 -0.2381  0.0040  0.2421  1201.0943  0.148468 -401.908501 -401.900730 -401.899785 -401.940993  30.369 -1775.975972 -1787.097941 -1797.173226 -1653.487470
23440    gdb_23441                ON=C1CC2OC=NC12       4.11571    1.196980    1.047580   1.7938   69.31 -0.2519 -0.0117  0.2402  1105.9460  0.113417 -453.896946 -453.889667 -453.888723 -453.929129  27.557 -1483.787701 -1492.551492 -1500.848416 -1380.597611
23441    gdb_23442                ON=C1CN2CC=CC12       4.09411    1.162300    1.016980   1.2118   77.98 -0.2236 -0.0015  0.2221  1168.7187  0.136779 -417.940820 -417.933216 -417.932272 -417.973089  29.391 -1647.652264 -1657.989847 -1667.472763 -1531.401202
23442    gdb_23443                 ON=C1CC2CCCC12       3.56600    1.111270    0.959120   0.9869   82.62 -0.2395  0.0074  0.2469  1272.6877  0.172318 -403.113539 -403.105328 -403.104384 -403.147040  31.934 -1904.296542 -1916.919513 -1928.181417 -1769.070235
23443    gdb_23444                 ON=C1CC2CCOC12       3.41942    1.207990    1.065500   1.8423   75.35 -0.2479 -0.0057  0.2421  1162.6222  0.148511 -439.035040 -439.027182 -439.026238 -439.067875  30.215 -1718.704480 -1729.771229 -1739.847141 -1596.175191
23444    gdb_23445                 ON=C1CC2COCC12       3.57488    1.168290    1.043470   1.5603   75.59 -0.2426  0.0022  0.2447  1176.6350  0.148508 -439.035545 -439.027681 -439.026737 -439.068382  30.160 -1719.021372 -1730.084356 -1740.160268 -1596.493338
23445    gdb_23446                 ON=C1CC2OCCC12       3.48763    1.183530    1.052670   0.7972   75.12 -0.2457 -0.0010  0.2447  1167.7802  0.148376 -439.037868 -439.029986 -439.029042 -439.070639  30.363 -1720.479076 -1731.530764 -1741.606676 -1597.909625
23446    gdb_23447                 ON=C1CC2OCOC12       3.65341    1.209650    1.069490   1.1885   68.22 -0.2564 -0.0167  0.2397  1117.3848  0.124501 -474.958657 -474.951049 -474.950105 -474.991316  28.611 -1534.440228 -1543.886121 -1552.776041 -1424.915434
23447    gdb_23448                 ON=C1CN2CCCC12       3.51052    1.175690    1.044790   1.2186   78.96 -0.2200  0.0029  0.2229  1194.9469  0.160756 -419.150005 -419.142035 -419.141091 -419.182734  30.989 -1778.575114 -1790.460135 -1801.129043 -1649.241744
23448    gdb_23449              CC1C2C=CC(=NO)C12       2.98272    1.277270    1.146380   1.1688   83.55 -0.2167 -0.0336  0.1831  1140.2169  0.148093 -401.911182 -401.903057 -401.902113 -401.943638  31.714 -1777.658323 -1788.558155 -1798.634067 -1655.147231
23449    gdb_23450                CC1C2N1C=CC2=NO       3.76859    1.120690    0.923240   1.2503   82.22 -0.2088 -0.0323  0.1765  1258.8999  0.136015 -417.955343 -417.947248 -417.946304 -417.987780  31.091 -1656.765577 -1666.795053 -1676.277969 -1540.619936
23450    gdb_23451              CN1C2C=CC(=NO)C12       3.12825    1.304470    1.166830   1.2152   79.79 -0.2314 -0.0470  0.1844  1100.4703  0.136153 -417.940331 -417.932360 -417.931416 -417.972648  30.803 -1647.345412 -1657.452699 -1666.935615 -1531.124470
23451    gdb_23452              ON=C1C=CC2C(O)C12       3.12171    1.283350    1.162770   1.5075   76.53 -0.2184 -0.0435  0.1749  1087.5746  0.124441 -437.833833 -437.826042 -437.825098 -437.865980  30.408 -1592.787897 -1602.119583 -1611.009503 -1483.197843
23452    gdb_23453               CC1C2CCC(=NO)C12       2.81603    1.228280    1.107570   1.0866   82.69 -0.2257  0.0152  0.2409  1200.4947  0.171436 -403.115785 -403.107078 -403.106134 -403.149088  33.519 -1905.705927 -1918.017654 -1929.279558 -1770.355374
23453    gdb_23454               CC1C2OCC(=NO)C12       2.95551    1.256030    1.132630   0.8654   75.74 -0.2345  0.0031  0.2376  1145.9541  0.146927 -439.030298 -439.021713 -439.020769 -439.063698  32.097 -1715.728833 -1726.339382 -1736.415294 -1593.554085
23454    gdb_23455               ON=C1CCC2C(O)C12       2.97132    1.244410    1.139740   0.7952   75.50 -0.2255  0.0138  0.2393  1137.3402  0.148081 -439.041376 -439.033093 -439.032149 -439.074182  32.074 -1722.680377 -1733.480435 -1743.556347 -1600.132890
23455    gdb_23456               ON=C1COC2C(O)C12       3.17640    1.257450    1.158350   1.2341   68.37 -0.2354 -0.0001  0.2353  1088.1995  0.123670 -474.952667 -474.944610 -474.943666 -474.985429  30.493 -1530.681449 -1539.845590 -1548.735510 -1421.221289
23456    gdb_23457                ON=C1C=CCC2CC12       3.17509    1.327920    1.027980   1.3325   84.24 -0.2166 -0.0263  0.1902  1163.8341  0.149309 -401.918378 -401.910657 -401.909713 -401.950463  30.717 -1782.173878 -1793.327223 -1803.403135 -1659.429980
23457    gdb_23458                ON=C1C=CCC2NC12       3.25562    1.333050    1.026390   1.7522   80.93 -0.2193 -0.0282  0.1911  1145.0099  0.137959 -417.959369 -417.951801 -417.950857 -417.991378  29.831 -1659.291928 -1669.652102 -1679.135018 -1542.877714
23458    gdb_23459                ON=C1C=CCC2OC12       3.31763    1.340240    1.032400   1.9854   77.28 -0.2303 -0.0379  0.1923  1123.2477  0.125195 -437.843359 -437.835907 -437.834963 -437.875297  29.018 -1598.765548 -1608.309960 -1617.199880 -1489.044344
23459    gdb_23460                ON=C1C=CCN2CC12       3.32300    1.337980    1.047030   1.3491   80.94 -0.2196 -0.0349  0.1847  1129.6569  0.137377 -417.950192 -417.942606 -417.941661 -417.982170  29.848 -1653.533278 -1663.882157 -1673.364445 -1537.099611
23460    gdb_23461                ON=C1C=CNC2CC12       3.29478    1.341370    1.030750   2.9669   81.48 -0.1861 -0.0075  0.1785  1134.8265  0.138076 -417.969117 -417.961438 -417.960493 -418.001054  30.566 -1665.408886 -1675.699406 -1685.181695 -1548.949491
23461    gdb_23462                ON=C1CC=CC2CC12       3.12164    1.345690    1.032600   0.7545   81.42 -0.2253  0.0116  0.2368  1155.2528  0.148887 -401.913982 -401.906190 -401.905246 -401.946286  30.910 -1779.415349 -1790.524140 -1800.600052 -1656.808875
23462    gdb_23463                ON=C1CC=CC2NC12       3.17924    1.355760    1.045490   1.2387   77.79 -0.2282  0.0037  0.2319  1128.8909  0.137503 -417.953121 -417.945475 -417.944530 -417.985328  30.069 -1655.371252 -1665.682480 -1675.164768 -1539.081284
23463    gdb_23464                ON=C1CC=CC2OC12       3.23952    1.362270    1.049360   1.7993   73.82 -0.2387 -0.0103  0.2284  1108.1694  0.124771 -437.836359 -437.828827 -437.827883 -437.868525  29.237 -1594.372985 -1603.867196 -1612.757116 -1484.794853
23464    gdb_23465                ON=C1CN=CN2CC12       3.29431    1.385720    1.046730   1.7941   74.08 -0.2373 -0.0085  0.2288  1099.8974  0.125382 -434.000730 -433.993094 -433.992150 -434.033362  29.030 -1536.642157 -1546.070479 -1554.960399 -1426.996254
23465    gdb_23466                 ON=C1CCCC2CC12       2.90179    1.306730    0.999890   1.1106   82.98 -0.2244  0.0175  0.2420  1216.2183  0.172987 -403.116747 -403.108614 -403.107670 -403.149363  32.382 -1906.309591 -1918.981508 -1930.243412 -1770.527939
23466    gdb_23467                 ON=C1CCCC2NC12       2.97887    1.313120    1.014540   1.5089   79.59 -0.2293  0.0125  0.2418  1187.7774  0.161714 -419.160062 -419.152088 -419.151144 -419.192561  31.490 -1784.885972 -1796.768483 -1807.437391 -1655.408275
23467    gdb_23468                 ON=C1CCCC2OC12       3.03457    1.317740    1.020400   1.8673   75.85 -0.2430 -0.0004  0.2426  1166.3065  0.148930 -439.044239 -439.036370 -439.035426 -439.076692  30.687 -1724.476936 -1735.536782 -1745.612694 -1601.707937
23468    gdb_23469                 ON=C1CCOC2CC12       3.08845    1.317540    1.008320   0.5305   76.29 -0.2295  0.0072  0.2368  1165.4664  0.148473 -439.033551 -439.025634 -439.024690 -439.066082  30.982 -1717.770119 -1728.799845 -1738.875757 -1595.050067
23469    gdb_23470                 ON=C1CNCC2NC12       3.02026    1.337470    1.027060   2.2024   76.19 -0.2181  0.0068  0.2249  1156.7088  0.150442 -435.194945 -435.187070 -435.186126 -435.227379  30.880 -1658.171197 -1669.226651 -1679.302563 -1535.030086
23470    gdb_23471                 ON=C1COCC2CC12       2.96863    1.357370    1.019150   1.3752   75.92 -0.2351  0.0066  0.2418  1160.8542  0.148811 -439.029636 -439.021724 -439.020780 -439.062234  30.795 -1715.313422 -1726.346285 -1736.422197 -1592.635412
23471    gdb_23472                 ON=C1COCC2NC12       3.06431    1.358130    1.032890   1.8643   72.70 -0.2399  0.0016  0.2415  1134.3893  0.137503 -455.071617 -455.063863 -455.062918 -455.104014  29.957 -1593.052706 -1603.295535 -1612.777824 -1476.625941
23472    gdb_23473                 ON=C1COCC2OC12       3.12071    1.362940    1.040420   0.8509   68.99 -0.2545 -0.0113  0.2433  1112.4893  0.124679 -474.954759 -474.947098 -474.946154 -474.987122  29.173 -1531.994198 -1541.406833 -1550.296753 -1422.283661
23473    gdb_23474               CC1CC2CC(=NO)C12       2.69934    1.314870    1.036200   0.8819   82.75 -0.2384  0.0056  0.2440  1214.3843  0.170357 -403.085702 -403.076951 -403.076006 -403.119376  33.587 -1886.828574 -1899.112690 -1910.373967 -1751.710826
23474    gdb_23475               CC1CN2CC(=NO)C12       2.78234    1.312770    1.039020   1.2262   79.11 -0.2224 -0.0034  0.2190  1194.0591  0.158803 -419.117614 -419.108989 -419.108045 -419.151229  32.578 -1758.249470 -1769.723472 -1780.392380 -1629.472073
23475    gdb_23476               CC1OC2CC(=NO)C12       2.93039    1.289740    1.056440   1.1042   75.84 -0.2451 -0.0028  0.2424  1166.3245  0.146355 -439.011870 -439.003419 -439.002474 -439.045102  32.019 -1704.165097 -1714.859733 -1724.935017 -1581.884928
23476    gdb_23477               CN1CC2CC(=NO)C12       3.36169    1.125840    0.926210   1.3162   81.46 -0.2118  0.0066  0.2184  1291.2771  0.158405 -419.116983 -419.108294 -419.107350 -419.150452  32.778 -1757.853512 -1769.287353 -1779.956261 -1628.984499
23477    gdb_23478               ON=C1CC2CC(O)C12       2.82593    1.314530    1.046720   2.1257   76.08 -0.2358  0.0081  0.2440  1167.3385  0.146739 -439.008257 -438.999731 -438.998787 -439.041856  32.375 -1701.897907 -1712.545480 -1722.621392 -1579.848034
23478    gdb_23479               ON=C1CN2CC(O)C12       2.70947    1.422420    1.091860   1.3743   71.67 -0.2333 -0.0153  0.2180  1109.4513  0.135584 -455.042636 -455.034466 -455.033522 -455.075722  31.098 -1574.866867 -1584.848653 -1594.331569 -1458.872456
23479    gdb_23480               ON=C1C2CC3CC1C23       3.49333    1.390850    1.205860   1.1957   79.37 -0.2356  0.0107  0.2463  1060.4193  0.149093 -401.863798 -401.856588 -401.855643 -401.895355  29.176 -1747.924437 -1759.398439 -1769.473724 -1624.849214
23480    gdb_23481               ON=C1C2CC3CC1N23       3.58898    1.404020    1.213990   1.5279   75.77 -0.2288 -0.0045  0.2242  1038.0076  0.137585 -417.904149 -417.897045 -417.896101 -417.935666  28.258 -1624.640881 -1635.292219 -1644.775135 -1507.917932
23481    gdb_23482               ON=C1C2CC3OC1C23       3.65638    1.407570    1.225870   1.9305   72.43 -0.2395 -0.0065  0.2330  1017.3537  0.124968 -437.780895 -437.773934 -437.772990 -437.812295  27.653 -1559.568825 -1569.421344 -1578.311264 -1449.510022
23482    gdb_23483               ON=C1C2CN3CC1C23       3.66295    1.391630    1.215280   0.6331   75.52 -0.2175  0.0013  0.2188  1033.9439  0.137439 -417.894067 -417.887014 -417.886069 -417.925515  28.231 -1618.314336 -1628.997676 -1638.479965 -1501.548088
23483    gdb_23484               ON=C1CC2C3CC1C23       3.94302    1.296080    1.145770   1.0439   78.43 -0.2356  0.0174  0.2530  1087.3252  0.149515 -401.889632 -401.882484 -401.881540 -401.921059  29.237 -1764.135504 -1775.648412 -1785.724324 -1640.978706
23484    gdb_23485               ON=C1CC2C3CC1N23       4.04609    1.309270    1.153500   1.6099   74.81 -0.2375  0.0035  0.2410  1063.8961  0.137876 -417.932905 -417.925836 -417.924892 -417.964340  28.365 -1642.685530 -1653.358831 -1662.841747 -1525.911125
23485    gdb_23486               ON=C1CC2C3OC1C23       4.10845    1.321060    1.171970   1.9815   71.27 -0.2315  0.0011  0.2326  1038.2931  0.125254 -437.803262 -437.796366 -437.795422 -437.834545  27.758 -1573.604319 -1583.497626 -1592.387546 -1463.472097
23486    gdb_23487               ON=C1CN2C3CC1C23       4.03062    1.319430    1.170060   1.1279   74.96 -0.2402  0.0090  0.2492  1055.1142  0.137645 -417.925757 -417.918728 -417.917784 -417.957115  28.378 -1638.200096 -1648.898497 -1658.381413 -1521.377373
23487    gdb_23488              ON=C1C2C3C1N=CN23       3.79912    1.509620    1.300450   1.6104   68.96 -0.2432 -0.0278  0.2154   941.7523  0.102025 -432.764303 -432.757704 -432.756760 -432.795285  26.038 -1388.624706 -1396.926650 -1404.630578 -1291.314376
23488    gdb_23489              ON=C1C2C3C=CC1C23       3.58412    1.483930    1.267560   1.3009   76.59 -0.2236 -0.0024  0.2212   992.2574  0.125336 -400.671537 -400.664633 -400.663689 -400.702700  28.092 -1627.621549 -1637.510463 -1646.400383 -1517.670050
23489    gdb_23490              ON=C1C2C3C=CC1N23       3.70846    1.485180    1.265410   1.3589   73.16 -0.2207 -0.0198  0.2009   975.3272  0.113753 -416.713479 -416.706690 -416.705746 -416.744593  27.132 -1505.336360 -1514.408258 -1522.705182 -1401.731487
23490    gdb_23491               ON=C1C2C3C1CCN23       3.32701    1.471950    1.269060   1.2144   75.26 -0.2299  0.0119  0.2418  1012.5590  0.137668 -417.925783 -417.918631 -417.917686 -417.957355  28.477 -1638.216411 -1648.837628 -1658.319917 -1521.527975
23491    gdb_23492               ON=C1C2C3CCC1C23       3.21903    1.458650    1.249260   1.4991   78.68 -0.2234  0.0243  0.2476  1042.0307  0.149426 -401.889888 -401.882565 -401.881621 -401.921577  29.464 -1764.296147 -1775.699240 -1785.775152 -1641.303755
23492    gdb_23493               ON=C1C2C3CCC1N23       3.31982    1.461660    1.248530   1.5087   75.31 -0.2261  0.0073  0.2334  1023.8625  0.137867 -417.933523 -417.926314 -417.925370 -417.965160  28.523 -1643.073331 -1653.658780 -1663.141696 -1526.425683
23493    gdb_23494               ON=C1C2C3COC1C23       3.36642    1.481240    1.262080   2.1449   72.05 -0.2307  0.0131  0.2438  1000.2084  0.125394 -437.804783 -437.797736 -437.796792 -437.836261  27.871 -1574.558760 -1584.357314 -1593.247234 -1464.548903
23494    gdb_23495               ON=C1C2C3OCC1C23       3.41709    1.465920    1.260830   1.8153   71.67 -0.2246  0.0176  0.2422   997.9061  0.125187 -437.804890 -437.797841 -437.796897 -437.836381  27.937 -1574.625904 -1584.423202 -1593.313122 -1464.624204
23495    gdb_23496               ON=C1C2CC3C2CC13       3.27017    1.507410    1.294010   1.2305   79.30 -0.2356  0.0213  0.2569  1016.1908  0.149768 -401.870638 -401.863711 -401.862767 -401.901790  28.663 -1752.216599 -1763.868186 -1773.944098 -1628.887235
23496    gdb_23497               ON=C1C2CC3C2OC13       3.34520    1.527110    1.310640   1.8789   71.64 -0.2428  0.0031  0.2459   977.0430  0.125572 -437.785948 -437.779229 -437.778285 -437.816999  27.289 -1562.739628 -1572.744004 -1581.633924 -1452.461824
23497    gdb_23498               ON=C1C2CN3C2CC13       3.38873    1.517880    1.312170   1.0263   75.58 -0.2317  0.0095  0.2411   989.3210  0.138081 -417.903430 -417.896612 -417.895668 -417.934522  27.847 -1624.189702 -1635.020508 -1644.503424 -1507.200062
23498    gdb_23499               ON=C1C2NC3C2NC13       3.37234    1.522220    1.304500   1.5198   72.09 -0.2244  0.0025  0.2269   975.0040  0.126963 -433.942439 -433.935760 -433.934816 -433.973460  27.232 -1500.064030 -1510.092878 -1518.982798 -1389.407210
23499    gdb_23500               ON=C1C2NC3C2OC13       3.41740    1.531380    1.311960   1.7182   68.30 -0.2367 -0.0062  0.2305   958.2346  0.113917 -453.817134 -453.810524 -453.809580 -453.848124  26.673 -1433.704953 -1442.888547 -1451.185471 -1329.766245
23500    gdb_23501               ON=C1C2OC3C2OC13       3.46730    1.531110    1.311430   0.4008   64.43 -0.2461 -0.0172  0.2289   942.3661  0.101221 -473.700217 -473.693726 -473.692782 -473.731173  25.879 -1372.609422 -1380.979137 -1388.683065 -1275.386942
23501    gdb_23502               ON=C1CC2C3CC2C13       4.88224    1.162950    1.061690   1.0205   80.66 -0.2341  0.0169  0.2510  1143.9897  0.149500 -401.873887 -401.866864 -401.865920 -401.905208  28.760 -1754.255375 -1765.846722 -1775.922634 -1631.032060
23502    gdb_23503               ON=C1CC2C3CN2C13       4.99005    1.181400    1.079570   1.7569   77.30 -0.2313  0.0034  0.2347  1114.4681  0.137707 -417.900047 -417.893119 -417.892175 -417.931308  28.044 -1622.066839 -1632.828619 -1642.311535 -1505.183248
23503    gdb_23504               ON=C1CC2C3OC2C13       5.06199    1.154820    1.051020   1.5194   72.35 -0.2394  0.0042  0.2436  1108.1504  0.124830 -437.781874 -437.774991 -437.774046 -437.813149  27.731 -1560.183157 -1570.084621 -1578.973914 -1450.045915
23504    gdb_23505               ON=C1CN2C3CC2C13       5.07122    1.180350    1.078520   0.9817   77.08 -0.2346  0.0092  0.2438  1112.9272  0.137485 -417.902948 -417.895992 -417.895047 -417.934225  28.169 -1623.887243 -1634.631452 -1644.113741 -1507.013692
23505    gdb_23506              ON=C1C=C2CC3C1N23       4.67536    1.281030    1.132390   2.2249   80.24 -0.2092 -0.0640  0.1452  1046.6063  0.113198 -416.661517 -416.654704 -416.653760 -416.692597  27.187 -1472.729738 -1481.786575 -1490.083499 -1369.103529
23506    gdb_23507              ON=C1C=C2CC3C2C13       4.43429    1.278100    1.130880   1.6038   84.45 -0.2054 -0.0615  0.1439  1066.4053  0.124598 -400.608317 -400.601379 -400.600435 -400.639463  28.186 -1587.950430 -1597.818009 -1606.707929 -1477.988263
23507    gdb_23508              ON=C1C=C2CN3C2C13       4.55721    1.287500    1.146230   0.6022   81.10 -0.2132 -0.0707  0.1425  1038.4722  0.112859 -416.640913 -416.634054 -416.633110 -416.672016  27.452 -1459.800542 -1468.828514 -1477.125438 -1356.188766
23508    gdb_23509              ON=C1C=C2NC3C2C13       4.55555    1.280260    1.133630   1.9602   80.87 -0.2093 -0.0738  0.1355  1044.6243  0.112592 -416.625896 -416.619011 -416.618067 -416.657016  27.751 -1450.377239 -1459.388896 -1467.685820 -1346.776131
23509    gdb_23510               ON=C1CC2CC3C1N23       3.93434    1.306030    1.174170   1.4751   75.41 -0.2283  0.0032  0.2314  1061.2452  0.137793 -417.935708 -417.928648 -417.927703 -417.967141  28.387 -1644.444438 -1655.123386 -1664.605674 -1527.668778
23510    gdb_23511               ON=C1CC2CC3C2C13       3.80721    1.300850    1.166610   1.2629   79.08 -0.2259  0.0169  0.2429  1083.3799  0.149454 -401.892350 -401.885212 -401.884268 -401.923777  29.246 -1765.841074 -1777.360257 -1787.436169 -1642.684275
23511    gdb_23512               ON=C1CC2CN3C2C13       3.89370    1.322770    1.184470   1.9070   75.76 -0.2255  0.0007  0.2263  1052.4391  0.137806 -417.927626 -417.920637 -417.919693 -417.958939  28.306 -1639.372910 -1650.096411 -1659.579327 -1522.521949
23512    gdb_23513               ON=C1CC2OC3C2C13       3.99337    1.320230    1.182580   1.7953   71.61 -0.2238  0.0120  0.2358  1036.6940  0.125057 -437.807467 -437.800566 -437.799622 -437.838734  27.853 -1576.242995 -1586.133164 -1595.023084 -1466.100732
23513    gdb_23514               ON=C1CN2CC3C2C13       3.92825    1.330860    1.193110   1.0415   75.57 -0.2221  0.0108  0.2329  1047.3438  0.137744 -417.921495 -417.914488 -417.913544 -417.952839  28.357 -1635.525652 -1646.237859 -1655.720775 -1518.694144
23514    gdb_23515             ON=C1C2C3N4C3C1C24       4.79614    1.315410    1.243100   0.9387   70.88 -0.2437  0.0016  0.2454   989.3396  0.113921 -416.664392 -416.657961 -416.657017 -416.695252  25.949 -1474.533826 -1483.830372 -1492.127296 -1370.769565
23515    gdb_23516             ON=C1C2C3C4C2C1N34       4.74255    1.332290    1.266240   1.8984   72.03 -0.2387 -0.0021  0.2366   982.0991  0.113637 -416.659308 -416.652848 -416.651904 -416.690159  26.115 -1471.343570 -1480.621918 -1488.918842 -1367.573662
23516    gdb_23517             ON=C1C2C3C4C3C1C24       4.66029    1.313160    1.246110   1.2622   75.47 -0.2372  0.0154  0.2525  1008.5528  0.125393 -400.621017 -400.614449 -400.613504 -400.651914  27.014 -1595.919794 -1606.019552 -1614.908844 -1485.801377
23517    gdb_23518             ON=C1C2C3C4C3N2C14       4.78034    1.330740    1.262420   1.8399   72.18 -0.2317 -0.0040  0.2277   984.1560  0.113753 -416.655838 -416.649395 -416.648450 -416.686670  26.067 -1469.166114 -1478.455130 -1486.751426 -1365.384283
23518    gdb_23519               CC1C2C(C)C1C2=NO       3.06254    1.113590    0.960950   1.5905   84.77 -0.2335  0.0390  0.2725  1308.3493  0.169515 -403.040620 -403.031202 -403.030258 -403.074971  35.090 -1858.539213 -1870.404781 -1881.666685 -1723.846289
23519    gdb_23520               CC1C2C(O)C1C2=NO       3.24951    1.118920    0.980450   1.4534   77.56 -0.2377  0.0277  0.2654  1244.5643  0.146119 -438.972808 -438.963952 -438.963008 -439.005964  33.768 -1679.653340 -1690.093835 -1700.169747 -1557.325481
23520    gdb_23521               CC1C2N(C)C1C2=NO       2.74781    1.285830    1.032250   0.2948   81.65 -0.2260  0.0241  0.2501  1220.8163  0.157472 -419.079505 -419.070518 -419.069573 -419.112798  34.242 -1734.335730 -1745.582573 -1756.250854 -1605.356275
23521    gdb_23522               CN1C2C(O)C1C2=NO       2.80664    1.298760    1.043630   1.6037   73.86 -0.2387  0.0090  0.2477  1159.5775  0.134575 -455.008826 -455.000444 -454.999500 -455.041589  32.292 -1553.650788 -1563.499542 -1572.982458 -1437.453692
23522    gdb_23523               ON=C1C2C(O)C1C2O       1.92470    1.783120    1.088680   0.8133   68.52 -0.2552  0.0095  0.2647  1098.0050  0.122794 -474.908184 -474.899868 -474.898924 -474.940909  32.133 -1502.767966 -1511.769582 -1520.659502 -1393.284588
23523    gdb_23524                CC1C2C=CC1C2=NO       3.33135    1.235000    1.151440   1.1007   80.78 -0.2314  0.0024  0.2338  1139.3764  0.147465 -401.866719 -401.858681 -401.857737 -401.898968  31.761 -1749.757391 -1760.711815 -1770.787727 -1627.116404
23524    gdb_23525                CN1C2C=CC1C2=NO       2.50446    1.611150    1.262550   0.0656   77.14 -0.2235 -0.0022  0.2213  1041.1546  0.135291 -417.893232 -417.885270 -417.884326 -417.925435  31.144 -1617.790366 -1627.903301 -1637.386217 -1501.497888
23525    gdb_23526                ON=C1C2C=CC1C2O       2.45335    1.604350    1.248700   0.7892   73.24 -0.2427  0.0018  0.2445  1027.6314  0.124077 -437.795876 -437.788234 -437.787290 -437.827855  30.299 -1568.969538 -1578.394723 -1587.284643 -1459.274062
23526    gdb_23527                 CC1C2CCC1C2=NO       3.12637    1.206950    1.133100   1.2540   83.06 -0.2375  0.0232  0.2607  1185.9994  0.172053 -403.095714 -403.087391 -403.086447 -403.128309  32.839 -1893.111194 -1905.663884 -1916.925788 -1757.316364
23527    gdb_23528                 CC1C2COC1C2=NO       3.29246    1.217760    1.143540   1.5858   76.42 -0.2396  0.0062  0.2458  1144.3004  0.147697 -439.008472 -439.000345 -438.999401 -439.040988  31.402 -1702.032821 -1712.930770 -1723.006682 -1579.303356
23528    gdb_23529                 CN1C2CCC1C2=NO       2.39749    1.544180    1.231100   0.1945   79.75 -0.2224  0.0205  0.2429  1097.6663  0.159993 -419.125677 -419.117452 -419.116508 -419.158175  32.168 -1763.309075 -1775.034081 -1785.702989 -1633.830751
23529    gdb_23530                 ON=C1C2CCC1C2O       2.31424    1.553770    1.216880   1.1857   75.27 -0.2493  0.0109  0.2603  1083.9750  0.148462 -439.020865 -439.012870 -439.011926 -439.053196  31.545 -1709.809540 -1720.790320 -1730.866232 -1586.963986
23530    gdb_23531                 ON=C1C2COC1C2O       2.37415    1.576810    1.225800   1.2270   68.72 -0.2378  0.0032  0.2410  1043.8536  0.123945 -474.928667 -474.920821 -474.919876 -474.960912  30.218 -1515.621233 -1524.917779 -1533.807071 -1405.836651
23531    gdb_23532                ON=C1C2CC2C1C#C       2.02944    1.786280    1.074110   1.1846   78.92 -0.2359  0.0077  0.2436  1110.1107  0.122607 -400.636338 -400.628001 -400.627057 -400.669248  31.851 -1605.533860 -1614.523554 -1623.413474 -1496.678618
23532    gdb_23533                ON=C1C2CC2C1C#N       2.06197    1.797710    1.086140   4.0717   73.75 -0.2527 -0.0108  0.2419  1080.2837  0.112372 -416.743748 -416.735791 -416.734847 -416.776482  29.699 -1524.330430 -1532.669397 -1540.966321 -1421.742121
23533    gdb_23534                ON=C1C2CN2C1C#C       2.13316    1.756260    1.080140   1.0140   75.93 -0.2365 -0.0056  0.2310  1085.7755  0.110883 -416.671424 -416.663237 -416.662293 -416.704198  30.929 -1478.946469 -1487.141109 -1495.438033 -1376.383261
23534    gdb_23535                ON=C1C2CN2C1C#N       2.16682    1.767280    1.092640   3.3946   70.72 -0.2555 -0.0251  0.2304  1056.4186  0.100541 -432.776254 -432.768431 -432.767487 -432.808853  28.849 -1396.124066 -1403.657939 -1411.361867 -1299.828418
23535    gdb_23536                ON=C1C2NC2C1C#C       2.02364    1.797870    1.067450   2.2615   75.77 -0.2360  0.0001  0.2361  1097.3678  0.110935 -416.668440 -416.660216 -416.659272 -416.701314  31.125 -1477.073982 -1485.245405 -1493.542329 -1374.573525
23536    gdb_23537                ON=C1C2NC2C1C#N       2.06198    1.806680    1.080340   5.3527   70.58 -0.2544 -0.0179  0.2365  1066.7444  0.100694 -432.775758 -432.767921 -432.766977 -432.808434  28.976 -1395.812822 -1403.337910 -1411.041838 -1299.565491
23537    gdb_23538                ON=C1C2OC2C1C#C       2.04659    1.801120    1.073960   1.8744   71.69 -0.2514 -0.0110  0.2404  1076.2056  0.098200 -436.550743 -436.542635 -436.541690 -436.583592  30.293 -1415.488994 -1422.844655 -1430.547955 -1319.710413
23538    gdb_23539                ON=C1C2OC2C1C#N       2.08184    1.812510    1.086430   4.8750   66.59 -0.2744 -0.0298  0.2446  1046.2168  0.087965 -452.656939 -452.649219 -452.648275 -452.689587  28.138 -1333.523768 -1340.233722 -1347.344654 -1243.996432
23539    gdb_23540                ON=C1C2CC2C1C=O       2.26006    1.627050    1.065740   2.1283   73.38 -0.2435 -0.0262  0.2174  1103.4271  0.122645 -437.815634 -437.807344 -437.806400 -437.848864  30.636 -1581.367861 -1590.386420 -1599.276340 -1472.457399
23540    gdb_23541                ON=C1C2NC2C1C=O       1.94154    1.786540    1.024860   3.8367   70.52 -0.2372 -0.0281  0.2091  1114.5095  0.111075 -453.848210 -453.839993 -453.839049 -453.881609  29.969 -1453.205422 -1461.380610 -1469.677534 -1350.778383
23541    gdb_23542                ON=C1C2OC2C1C=O       1.93859    1.807330    1.028840   2.8753   66.59 -0.2508 -0.0367  0.2141  1094.1993  0.098337 -473.730014 -473.721924 -473.720980 -473.763326  29.142 -1391.307307 -1398.673635 -1406.377563 -1295.563239
23542    gdb_23543                ON=C1C2CN2C1C=O       2.30009    1.701760    1.170650   1.2506   70.21 -0.2422 -0.0503  0.1919  1036.8844  0.110886 -453.846928 -453.838661 -453.837716 -453.880510  29.778 -1452.400956 -1460.544768 -1468.841064 -1350.088751
23543    gdb_23544                 CCC1C2CC2C1=NO       2.12235    1.551800    0.992130   1.1172   83.15 -0.2304  0.0142  0.2446  1235.0555  0.170139 -403.080616 -403.071548 -403.070604 -403.114472  34.459 -1883.637063 -1895.722259 -1906.984163 -1748.633522
23544    gdb_23545                 CCC1C2NC2C1=NO       2.12605    1.578610    1.002830   1.9723   79.74 -0.2307  0.0076  0.2383  1207.2773  0.158516 -419.115716 -419.106773 -419.105829 -419.149501  33.706 -1757.058458 -1768.332912 -1779.001820 -1628.387738
23545    gdb_23546                 CCC1C2OC2C1=NO       2.02378    1.533850    0.968280   1.6460   75.96 -0.2501 -0.0053  0.2448  1234.0089  0.145701 -438.997902 -438.989006 -438.988061 -439.031699  32.941 -1695.400051 -1705.815446 -1715.890730 -1573.474425
23546    gdb_23547                 CCC1N2CC2C1=NO       2.13573    1.494930    0.965990   0.9691   79.82 -0.2297  0.0024  0.2321  1243.5304  0.158397 -419.118326 -419.109358 -419.108414 -419.152166  33.583 -1758.696256 -1769.955023 -1780.623931 -1630.060049
23547    gdb_23548                 CNC1C2NC2C1=NO       2.07692    1.563940    0.982660   2.4416   77.28 -0.2143  0.0052  0.2195  1213.1531  0.147280 -435.152225 -435.143366 -435.142421 -435.186032  32.939 -1631.364013 -1641.801997 -1651.877282 -1509.084471
23548    gdb_23549                 COC1C2CC2C1=NO       2.15758    1.660980    1.038860   0.8249   76.87 -0.2348  0.0073  0.2421  1159.5922  0.146254 -438.996399 -438.987550 -438.986606 -439.030112  32.796 -1694.456905 -1704.901792 -1714.977704 -1572.478568
23549    gdb_23550                 COC1C2NC2C1=NO       2.15808    1.662560    1.031220   2.2015   73.60 -0.2316  0.0001  0.2317  1147.4652  0.134468 -455.026607 -455.017861 -455.016916 -455.060286  32.094 -1564.808526 -1574.428866 -1583.911155 -1449.186227
23550    gdb_23551                 COC1C2OC2C1=NO       2.15812    1.679250    1.035680   2.5783   69.39 -0.2457 -0.0100  0.2357  1126.0818  0.121720 -474.908553 -474.899914 -474.898969 -474.942211  31.283 -1502.999517 -1511.798448 -1520.687740 -1394.101605
23551    gdb_23552                 OCC1C2CC2C1=NO       2.32667    1.542970    1.026280   2.1399   75.53 -0.2452  0.0013  0.2464  1157.0631  0.147314 -439.006756 -438.998279 -438.997335 -439.039714  32.623 -1700.956016 -1711.634336 -1721.710248 -1578.503910
23552    gdb_23553                 OCC1C2NC2C1=NO       2.32549    1.566170    1.033520   3.0252   72.10 -0.2367 -0.0053  0.2314  1132.9507  0.135662 -455.041015 -455.032635 -455.031691 -455.073949  31.933 -1573.849675 -1583.699684 -1593.182600 -1457.759883
23553    gdb_23554                 OCC1C2OC2C1=NO       1.98748    1.641950    0.998500   2.2252   68.63 -0.2561 -0.0172  0.2389  1156.1173  0.122736 -474.919857 -474.911403 -474.910458 -474.953199  31.287 -1510.092878 -1519.007899 -1527.897191 -1400.996674
23554    gdb_23555                 OCC1N2CC2C1=NO       2.18311    1.496340    0.971340   1.8020   72.58 -0.2390 -0.0061  0.2329  1186.9626  0.135188 -455.038793 -455.030169 -455.029225 -455.072326  32.113 -1572.455350 -1582.152247 -1591.635163 -1456.741436
23555    gdb_23556               ON=C1C2CC2C11CC1       2.39462    1.563370    1.081260   1.2398   81.51 -0.2265  0.0138  0.2403  1138.8769  0.147169 -401.859710 -401.851565 -401.850621 -401.892264  31.818 -1745.359180 -1756.246461 -1766.322373 -1622.909584
23556    gdb_23557               ON=C1C2CC2C11CN1       2.39468    1.593120    1.085710   0.9787   77.99 -0.2318  0.0035  0.2353  1113.4760  0.136122 -417.901197 -417.893249 -417.892305 -417.933597  30.788 -1622.788475 -1632.910195 -1642.393111 -1506.619616
23557    gdb_23558               ON=C1C2CC2C11CO1       2.44656    1.572330    1.082070   2.0497   74.30 -0.2411 -0.0040  0.2371  1101.5293  0.123176 -437.779490 -437.771649 -437.770705 -437.811855  30.066 -1558.687175 -1567.987486 -1576.877406 -1449.233918
23558    gdb_23559               ON=C1C2CN2C11CC1       2.56996    1.531980    1.093380   0.8559   78.25 -0.2278  0.0008  0.2285  1112.0754  0.135352 -417.897384 -417.889401 -417.888456 -417.929764  30.947 -1620.395783 -1630.495540 -1639.977829 -1504.214374
23559    gdb_23560               ON=C1C2NC2C11CC1       2.42731    1.562750    1.081700   2.0505   78.15 -0.2298  0.0048  0.2347  1121.0915  0.135527 -417.891676 -417.883638 -417.882694 -417.924181  31.099 -1616.813962 -1626.879206 -1636.362122 -1500.710991
23560    gdb_23561               ON=C1C2NC2C11CN1       2.42846    1.590820    1.086180   1.1675   74.49 -0.2369 -0.0053  0.2317  1095.6940  0.124439 -433.932674 -433.924821 -433.923877 -433.965047  30.096 -1493.936404 -1503.228557 -1512.118477 -1384.127977
23561    gdb_23562               ON=C1C2NC2C11CO1       2.48327    1.570130    1.083100   1.8692   70.76 -0.2419 -0.0125  0.2294  1083.3737  0.111478 -453.810749 -453.803002 -453.802058 -453.843079  29.390 -1429.698308 -1438.168424 -1446.465348 -1326.600462
23562    gdb_23563               ON=C1C2OC2C11CC1       2.45399    1.563330    1.084830   1.8688   73.95 -0.2442 -0.0056  0.2385  1102.7004  0.122784 -437.773484 -437.765544 -437.764600 -437.805968  30.329 -1554.918356 -1564.156544 -1573.046464 -1445.539773
23563    gdb_23564               ON=C1C2OC2C11CN1       2.45700    1.590110    1.089580   1.3129   70.36 -0.2448 -0.0156  0.2292  1077.2836  0.111664 -453.813824 -453.806067 -453.805123 -453.846177  29.328 -1431.627898 -1440.091739 -1448.388663 -1328.544485
23564    gdb_23565               ON=C1C2OC2C11CO1       2.51477    1.570040    1.087240   0.3313   66.71 -0.2565 -0.0223  0.2341  1064.5584  0.098758 -473.691709 -473.684068 -473.683124 -473.724000  28.598 -1367.270575 -1374.918655 -1382.622583 -1270.885820
23565    gdb_23566               ON=C1C2CC1C1CC21       3.02410    1.496340    1.318340   1.2046   78.87 -0.2402  0.0208  0.2610  1022.7547  0.149286 -401.861083 -401.853924 -401.852980 -401.892463  29.491 -1746.220750 -1757.726755 -1767.802667 -1623.034458
23566    gdb_23567               ON=C1C2CC1C1NC21       3.10147    1.498380    1.330540   2.6176   75.64 -0.2328  0.0258  0.2586  1001.3072  0.137673 -417.898693 -417.891648 -417.890704 -417.929987  28.781 -1621.217192 -1631.905553 -1641.388469 -1504.354309
23567    gdb_23568               ON=C1C2CC1C1OC21       3.11588    1.512620    1.342750   2.5002   71.35 -0.2427  0.0178  0.2605   980.0196  0.124918 -437.781455 -437.774503 -437.773559 -437.812734  28.018 -1559.920231 -1569.778397 -1578.668317 -1449.785498
23568    gdb_23569               ON=C1C2CC1N1CC21       3.13304    1.505380    1.331990   0.9883   75.67 -0.2335  0.0079  0.2414   996.8892  0.137413 -417.897440 -417.890398 -417.889453 -417.928764  28.638 -1620.430923 -1631.121167 -1640.603455 -1503.586865
23569    gdb_23570               ON=C1C2NC1C1CC21       3.00605    1.531040    1.329010   1.9868   74.90 -0.2424  0.0136  0.2560   999.1063  0.137805 -417.894771 -417.887718 -417.886774 -417.926100  28.777 -1618.756102 -1629.439443 -1638.922359 -1501.915181
23570    gdb_23571               ON=C1C2NC1C1NC21       3.08490    1.530030    1.339280   3.1310   71.95 -0.2418  0.0170  0.2588   979.2499  0.126063 -433.931244 -433.924290 -433.923346 -433.962508  28.111 -1493.039066 -1502.895350 -1511.785270 -1382.534731
23571    gdb_23572               ON=C1C2NC1C1OC21       3.10245    1.545600    1.352870   2.1382   67.68 -0.2457  0.0084  0.2542   957.5636  0.113326 -453.812825 -453.805967 -453.805023 -453.844061  27.350 -1431.001017 -1440.028989 -1448.325913 -1327.216676
23572    gdb_23573               ON=C1C2OC1C1CC21       3.11005    1.500890    1.317450   1.6176   71.00 -0.2432  0.0112  0.2544   990.9145  0.124924 -437.774446 -437.767436 -437.766492 -437.805790  28.248 -1555.522020 -1565.343791 -1574.233711 -1445.428076
23573    gdb_23574               ON=C1C2OC1C1NC21       3.18237    1.507040    1.330650   2.2615   67.83 -0.2398  0.0149  0.2548   969.1343  0.113242 -453.810398 -453.803503 -453.802558 -453.841657  27.538 -1429.478052 -1438.482806 -1446.779103 -1325.708144
23574    gdb_23575               ON=C1C2OC1C1OC21       3.19907    1.521090    1.342730   0.8927   63.65 -0.2486  0.0058  0.2544   948.0110  0.100477 -473.691161 -473.684366 -473.683422 -473.722394  26.762 -1366.926700 -1375.105652 -1382.809580 -1269.878041
23575    gdb_23576             CC1C2C3C(N13)C2=NO       2.85226    1.526790    1.229730   1.2244   75.44 -0.2311  0.0125  0.2436  1041.5765  0.135540 -417.892802 -417.884992 -417.884047 -417.924975  30.388 -1617.520537 -1627.728853 -1637.211142 -1501.209233
23576    gdb_23577             CC1C2C3C2C(=NO)C13       2.72644    1.538920    1.211820   1.5489   78.99 -0.2241  0.0282  0.2523  1067.7872  0.147311 -401.855153 -401.847202 -401.846257 -401.887427  31.295 -1742.499622 -1753.508640 -1763.583924 -1619.874323
23577    gdb_23578               CC1C2C3N2C1C3=NO       2.75545    1.542220    1.204420   1.6696   75.71 -0.2306  0.0076  0.2382  1054.6061  0.135969 -417.902355 -417.894530 -417.893586 -417.934596  30.229 -1623.515130 -1633.714034 -1643.196950 -1507.246498
23578    gdb_23579             CN1C2C3C2C(=NO)C13       2.89670    1.550740    1.240880   0.9927   75.68 -0.2147  0.0200  0.2347  1030.6849  0.135344 -417.883223 -417.875413 -417.874469 -417.915338  30.502 -1611.509628 -1621.717944 -1631.200860 -1495.161929
23579    gdb_23580               ON=C1C2C3C2C1C3O       3.39667    1.300520    1.065270   0.6164   72.52 -0.2280  0.0248  0.2528  1105.6102  0.123825 -437.776845 -437.769198 -437.768254 -437.808839  29.992 -1557.027414 -1566.449462 -1575.339382 -1447.341351
23580    gdb_23581             ON=C1C2C3C(O)C1N23       2.83997    1.550750    1.215840   0.9616   68.64 -0.2406 -0.0058  0.2347  1007.2238  0.112722 -453.829153 -453.821738 -453.820794 -453.861038  28.751 -1441.246983 -1449.925433 -1458.222357 -1337.869896
23581    gdb_23582               ON=C1C2CC3CC2C13       4.28405    1.249980    1.189920   1.2604   79.91 -0.2338  0.0191  0.2529  1079.6989  0.149911 -401.868912 -401.861959 -401.861015 -401.900149  28.639 -1751.133518 -1762.768790 -1772.844702 -1627.857492
23582    gdb_23583               ON=C1C2CC3CN2C13       4.36722    1.271910    1.211000   1.8378   76.52 -0.2338  0.0035  0.2373  1051.3808  0.138047 -417.898516 -417.891674 -417.890730 -417.929698  27.848 -1621.106123 -1631.921868 -1641.404784 -1504.172958
23583    gdb_23584               ON=C1C2CC3OC2C13       4.46590    1.253550    1.189120   0.6440   71.84 -0.2432  0.0061  0.2492  1038.3000  0.125643 -437.788750 -437.782025 -437.781081 -437.819866  27.269 -1564.497909 -1574.498520 -1583.388440 -1454.260893
23584    gdb_23585               ON=C1C2CN3CC2C13       4.45912    1.258980    1.205830   1.6910   76.41 -0.2324  0.0030  0.2355  1052.2282  0.138186 -417.893079 -417.886264 -417.885320 -417.924230  27.801 -1617.694357 -1628.527045 -1638.009961 -1500.741739
23585    gdb_23586               ON=C1C2OC3CC2C13       4.49876    1.267250    1.205860   1.8193   73.02 -0.2408  0.0038  0.2445  1038.7948  0.125447 -437.783480 -437.776716 -437.775771 -437.814613  27.364 -1561.190936 -1571.167074 -1580.056367 -1450.964588
23586    gdb_23587               ON=C1C2C3CC1CC23       3.43380    1.406120    1.339590   1.2211   78.39 -0.2298  0.0200  0.2498  1016.9552  0.150651 -401.918320 -401.911439 -401.910495 -401.949417  28.576 -1782.137483 -1793.817935 -1803.893847 -1658.773606
23587    gdb_23588               ON=C1C2C3CC1CN23       3.56218    1.412590    1.343640   1.4428   74.78 -0.2364  0.0049  0.2412   994.3490  0.138981 -417.955818 -417.949081 -417.948137 -417.986833  27.608 -1657.063644 -1667.945277 -1677.428193 -1540.025685
23588    gdb_23589               ON=C1C2C3CC1OC23       3.57472    1.431500    1.360710   1.5204   71.00 -0.2345  0.0059  0.2404   973.5809  0.126327 -437.830540 -437.823890 -437.822945 -437.861497  27.171 -1590.721510 -1600.769184 -1609.658476 -1480.384720
23589    gdb_23590               ON=C1C2C3OC1OC23       3.73098    1.462560    1.386190   1.5627   63.38 -0.2474 -0.0063  0.2411   929.3200  0.102043 -473.746036 -473.739635 -473.738691 -473.776863  25.660 -1401.361256 -1409.787447 -1417.491375 -1304.057828
23590    gdb_23591               ON=C1C2CC2C2CC12       2.97470    1.485880    1.138110   1.1132   79.40 -0.2293  0.0057  0.2351  1085.8474  0.149155 -401.886856 -401.879458 -401.878513 -401.918470  30.221 -1762.393539 -1773.749570 -1783.824854 -1639.354085
23591    gdb_23592               ON=C1C2CC2C2NC12       3.10999    1.483520    1.150610   1.8830   76.18 -0.2327 -0.0009  0.2317  1060.5465  0.137754 -417.928339 -417.921107 -417.920162 -417.959812  29.354 -1639.820324 -1650.391341 -1659.873629 -1523.069765
23592    gdb_23593               ON=C1C2CC2C2OC12       3.19896    1.482260    1.158860   1.8098   72.32 -0.2437 -0.0138  0.2299  1040.4689  0.125064 -437.811540 -437.804411 -437.803467 -437.842972  28.541 -1578.798839 -1588.545936 -1597.435856 -1468.760116
23593    gdb_23594               ON=C1C2CC2N2CC12       3.08851    1.502500    1.156530   0.9151   75.97 -0.2363 -0.0059  0.2304  1055.5286  0.137206 -417.919853 -417.912577 -417.911633 -417.951397  29.351 -1634.495283 -1645.038689 -1654.521605 -1517.789276
23594    gdb_23595               ON=C1C2NC2C2NC12       3.13301    1.496870    1.151460   2.7638   72.99 -0.2291 -0.0075  0.2217  1041.5807  0.126039 -433.960804 -433.953670 -433.952726 -433.992257  28.597 -1511.588232 -1521.331565 -1530.221485 -1401.202497
23595    gdb_23596               ON=C1C2NC2C2OC12       3.22539    1.495520    1.159790   3.1730   69.04 -0.2434 -0.0196  0.2238  1021.4401  0.113352 -453.843781 -453.836753 -453.835809 -453.875192  27.768 -1450.426185 -1459.347481 -1467.644405 -1346.751658
23596    gdb_23597               ON=C1C2OC2C2OC12       3.28214    1.503290    1.168000   3.2123   65.03 -0.2637 -0.0310  0.2327   999.7782  0.100661 -473.726370 -473.719465 -473.718521 -473.757730  26.905 -1389.020664 -1397.130591 -1404.834519 -1292.051699
23597    gdb_23598               ON=C1CC2C3CC3C12       3.71735    1.214250    1.144430   0.9910   78.95 -0.2412  0.0042  0.2454  1119.8141  0.147893 -401.849255 -401.841713 -401.840769 -401.881249  30.300 -1738.798574 -1750.064243 -1760.140155 -1615.997572
23598    gdb_23599               ON=C1CC2C3CN3C12       3.76511    1.251100    1.162580   1.8332   75.84 -0.2292 -0.0118  0.2174  1084.1919  0.136290 -417.885563 -417.878174 -417.877230 -417.917421  29.358 -1612.977999 -1623.450497 -1632.933413 -1496.469030
23599    gdb_23600               ON=C1CC2C3NC3C12       3.86019    1.215730    1.153150   2.2934   75.90 -0.2303  0.0108  0.2412  1097.5697  0.136426 -417.888469 -417.881068 -417.880123 -417.920328  29.525 -1614.801540 -1625.266508 -1634.748796 -1498.293199
23600    gdb_23601               ON=C1CC2C3OC3C12       3.91188    1.227910    1.163860   2.0700   71.96 -0.2421  0.0033  0.2454  1073.2548  0.123648 -437.772727 -437.765419 -437.764474 -437.804584  28.737 -1554.443332 -1564.078105 -1572.967398 -1444.671300
23601    gdb_23602               ON=C1CN2C3CC3C12       3.88497    1.219620    1.156590   1.1245   75.60 -0.2260 -0.0049  0.2211  1095.1667  0.136349 -417.883199 -417.875834 -417.874889 -417.915060  29.268 -1611.494568 -1621.982126 -1631.464414 -1494.987482
23602    gdb_23603                 ON=C1CCC1C1CC1       2.84814    1.068860    0.816370   0.7630   83.81 -0.2393  0.0088  0.2481  1420.5021  0.170157 -403.082544 -403.073451 -403.072507 -403.117140  33.995 -1884.846901 -1896.916409 -1908.178313 -1750.307716
23603    gdb_23604                 ON=C1CCC1C1CO1       2.93273    1.062840    0.816600   1.2470   76.36 -0.2479 -0.0001  0.2477  1373.1613  0.146184 -439.004656 -438.995797 -438.994853 -439.039249  32.242 -1699.638247 -1710.076859 -1720.152771 -1578.212118
23604    gdb_23605                 ON=C1CCC1N1CC1       2.41421    1.380540    0.996330   0.7410   79.64 -0.2266 -0.0012  0.2254  1220.0979  0.158542 -419.116433 -419.107603 -419.106659 -419.150490  32.931 -1757.508382 -1768.853745 -1779.522653 -1629.008344
23605    gdb_23606                 ON=C1CNC1C1CC1       2.93951    1.069550    0.820660   1.0170   80.52 -0.2287  0.0036  0.2324  1396.6971  0.158911 -419.120348 -419.111441 -419.110497 -419.154538  33.226 -1759.965080 -1771.262124 -1781.931032 -1631.548500
23606    gdb_23607                 ON=C1CNC1C1CN1       3.36293    1.054600    0.909420   2.8504   76.26 -0.2376 -0.0033  0.2343  1300.5501  0.148202 -435.162406 -435.153787 -435.152843 -435.196237  31.897 -1637.752682 -1648.341269 -1658.417181 -1515.488201
23607    gdb_23608                 ON=C1CNC1C1CO1       3.21332    1.114910    0.950390   2.5495   72.69 -0.2364  0.0004  0.2368  1246.7652  0.135083 -455.040844 -455.032246 -455.031302 -455.074858  31.287 -1573.742371 -1583.455583 -1592.938499 -1458.330288
23608    gdb_23609                 ON=C1COC1C1CC1       3.06435    1.057980    0.825830   1.1533   76.95 -0.2467 -0.0020  0.2447  1377.1934  0.146347 -439.001273 -438.992490 -438.991546 -439.035459  32.251 -1697.515384 -1708.001687 -1718.077599 -1575.833859
23609    gdb_23610                 ON=C1COC1C1CN1       3.53519    1.047950    0.923620   1.6423   72.51 -0.2463 -0.0087  0.2375  1275.3107  0.135452 -455.041472 -455.032946 -455.032002 -455.075322  31.029 -1574.136447 -1583.894839 -1593.377755 -1458.621453
23610    gdb_23611                 ON=C1COC1C1CO1       3.39653    1.111210    0.975790   1.2826   68.97 -0.2512 -0.0046  0.2465  1213.5773  0.122588 -474.921861 -474.913475 -474.912531 -474.955497  30.269 -1511.350406 -1520.308097 -1529.198017 -1402.438689
23611    gdb_23612               C1CC1C(=NO)C2CC2       1.94583    1.453710    0.950480   0.8418   83.75 -0.2233  0.0135  0.2368  1296.4829  0.170481 -403.080747 -403.071595 -403.070650 -403.115274  34.546 -1883.719267 -1895.751752 -1907.013029 -1749.136784
23612    gdb_23613               ON=C(C1CC1)C1CN1       1.93478    1.536310    0.969670   1.5861   79.69 -0.2308  0.0016  0.2324  1248.1666  0.159222 -419.118491 -419.109475 -419.108531 -419.153173  33.496 -1758.799795 -1770.028441 -1780.697350 -1630.691951
23613    gdb_23614               ON=C(C1CN1)C1CN1       1.92114    1.563490    0.970190   1.8696   77.07 -0.2360 -0.0123  0.2237  1226.8310  0.148240 -435.158444 -435.149631 -435.148687 -435.192702  32.464 -1635.266491 -1645.733341 -1655.809253 -1513.269956
23614    gdb_23615       [O-]N=C(C1C[NH2+]1)C1CO1       2.11449    1.154270    0.826850   2.5514   78.64 -0.2179 -0.0976  0.1203  1390.2225  0.133843 -455.040158 -455.030740 -455.029796 -455.075437  33.010 -1573.311900 -1582.510555 -1591.993471 -1458.693616
23615    gdb_23616             ON=C1C2C3C2C2C3C12       4.08138    1.445220    1.256820   1.3400   75.37 -0.2296  0.0118  0.2414   987.4183  0.125741 -400.656736 -400.650201 -400.649257 -400.687478  27.219 -1618.333788 -1628.454253 -1637.344173 -1508.118108
23616    gdb_23617             ON=C1C2C3C2N2C3C12       4.21264    1.458840    1.268930   1.5300   71.70 -0.2377 -0.0047  0.2330   963.5813  0.114053 -416.696131 -416.689719 -416.688775 -416.726822  26.248 -1494.450334 -1503.758803 -1512.055727 -1390.580024
23617    gdb_23618               CC(=NO)CC(F)(F)F       3.25807    0.925220    0.852040   1.7803   57.82 -0.2571 -0.0028  0.2542  1314.0070  0.106601 -585.422908 -585.413465 -585.412521 -585.458904  32.853 -1399.063946 -1406.469180 -1414.766104 -1298.324279
23618    gdb_23619                FC1=CC(=N)C=CO1       4.02747    1.854750    1.269920   2.9692   60.90 -0.2294 -0.0300  0.1994   853.1759  0.084996 -422.648062 -422.641994 -422.641049 -422.678385  23.134 -1283.845763 -1290.703809 -1297.221745 -1202.381918
23619    gdb_23620                FC1=CC(=N)N=CN1       4.10919    1.852180    1.276710   5.3184   61.05 -0.2173 -0.0245  0.1929   846.0039  0.085569 -418.838070 -418.831721 -418.830777 -418.868697  23.774 -1242.202384 -1248.883472 -1255.402036 -1160.569110
23620    gdb_23621                FC1=CC(=N)N=CO1       4.25572    1.871350    1.299800   2.6177   56.59 -0.2454 -0.0425  0.2029   822.4255  0.073261 -438.708103 -438.702138 -438.701194 -438.738472  22.124 -1172.917860 -1178.951359 -1184.876927 -1097.860253
23621    gdb_23622               c1c[nH]c(cc1=O)F       3.92749    1.831740    1.249150   5.8522   59.52 -0.2242 -0.0190  0.2052   857.3984  0.085053 -422.679993 -422.673749 -422.672804 -422.710402  23.815 -1303.882753 -1310.630358 -1317.148294 -1222.472873
23622    gdb_23623                  c1coc(cc1=O)F       4.06246    1.852620    1.272370   3.2703   55.15 -0.2454 -0.0422  0.2032   833.1428  0.072606 -442.545613 -442.539670 -442.538726 -442.575884  22.239 -1231.829032 -1237.876964 -1243.802532 -1157.070120
23623    gdb_23624                  c1c(=O)ncoc1F       4.26558    1.874990    1.302470   3.8483   50.92 -0.2656 -0.0543  0.2113   803.3503  0.060739 -458.603589 -458.597729 -458.596784 -458.633970  21.268 -1119.605323 -1124.816158 -1130.148102 -1051.292811
23624    gdb_23625                FC1=NC(=N)C=CN1       3.88414    1.970940    1.307480   5.3690   60.58 -0.2215 -0.0224  0.1991   832.6137  0.085898 -418.847108 -418.840846 -418.839902 -418.877634  23.588 -1247.873810 -1254.609492 -1261.128055 -1166.177158
23625    gdb_23626                FC1=NC(=N)C=CO1       4.01590    1.991110    1.331130   2.8942   56.13 -0.2520 -0.0388  0.2132   809.2827  0.073504 -438.713803 -438.707889 -438.706945 -438.744113  21.959 -1176.494661 -1182.560163 -1188.485731 -1101.400032
23626    gdb_23627                FC1=NC(=N)N=CN1       4.11553    1.981620    1.337580   6.4715   56.19 -0.2436 -0.0415  0.2021   803.8958  0.074036 -434.899072 -434.892905 -434.891961 -434.929885  22.476 -1131.877516 -1137.783631 -1143.709199 -1056.738334
23627    gdb_23628                FC1=NC(=N)N=CO1       4.25487    2.002500    1.361650   4.0707   51.90 -0.2740 -0.0575  0.2165   781.1573  0.061611 -454.767921 -454.762103 -454.761159 -454.798376  20.962 -1061.850022 -1067.086585 -1072.419156  -993.223755
23628    gdb_23629                  c1coc(nc1=O)F       4.06998    1.984020    1.333820   4.7406   50.51 -0.2677 -0.0559  0.2118   791.2608  0.061007 -458.608473 -458.602660 -458.601716 -458.638804  21.092 -1122.670077 -1127.910404 -1133.242976 -1054.326189
23629    gdb_23630                c1nc(=O)nc(o1)F       4.26946    2.007410    1.365420   4.7063   46.29 -0.2883 -0.0704  0.2179   762.5277  0.049066 -474.664497 -474.658737 -474.657793 -474.695145  20.133 -1009.221470 -1013.605875 -1018.345451  -947.453876
23630    gdb_23631                FC1=CC(=N)NC=N1       4.08681    1.866100    1.281120   3.9860   61.00 -0.2228 -0.0440  0.1788   844.6179  0.086105 -418.849168 -418.843123 -418.842179 -418.879440  23.107 -1249.166479 -1256.038330 -1262.556893 -1167.310440
23631    gdb_23632                FC1=CC(=N)OC=C1       3.98517    1.845560    1.261400   3.1690   61.77 -0.2207 -0.0486  0.1721   855.3169  0.084318 -422.655017 -422.648840 -422.647895 -422.685456  23.580 -1288.210089 -1294.999736 -1301.517672 -1206.819034
23632    gdb_23633                FC1=CC(=N)OC=N1       4.21865    1.875740    1.298420   1.9007   57.10 -0.2433 -0.0629  0.1804   822.4559  0.072968 -438.717814 -438.711837 -438.710893 -438.748151  22.264 -1179.011600 -1185.037569 -1190.963136 -1103.933913
23633    gdb_23634               c1c[nH]c(=O)cc1F       3.92282    1.835610    1.250470   4.0736   60.02 -0.2253 -0.0397  0.1857   856.0527  0.085450 -422.696977 -422.690931 -422.689987 -422.727227  23.273 -1314.540366 -1321.412217 -1327.930781 -1233.030712
23634    gdb_23635               c1c(=O)[nH]cnc1F       4.14901    1.866620    1.287420   2.8495   55.34 -0.2516 -0.0532  0.1983   822.6585  0.074157 -438.757706 -438.751875 -438.750931 -438.787861  21.851 -1204.044189 -1210.161774 -1216.087342 -1128.852295
23635    gdb_23636                  c1coc(=O)cc1F       4.00691    1.852570    1.266850   3.8290   56.25 -0.2470 -0.0603  0.1867   834.7150  0.072220 -442.560089 -442.554095 -442.553151 -442.590405  22.518 -1240.912853 -1246.928781 -1252.854349 -1166.182178
23636    gdb_23637                  c1c(ncoc1=O)F       4.23243    1.884870    1.304100   1.7071   51.68 -0.2729 -0.0746  0.1984   802.0569  0.060810 -458.622291 -458.616467 -458.615522 -458.652540  21.280 -1131.340996 -1136.574421 -1141.906365 -1062.945653
23637    gdb_23638                FC1=NC(=N)NC=C1       3.88792    1.974840    1.309620   4.2705   60.91 -0.2187 -0.0486  0.1701   830.8239  0.086211 -418.855207 -418.849123 -418.848179 -418.885595  23.157 -1252.956005 -1259.803384 -1266.321947 -1171.172757
23638    gdb_23639                FC1=NC(=N)NC=N1       4.11146    2.006620    1.348480   3.4093   55.71 -0.2468 -0.0614  0.1855   798.2902  0.074973 -434.915822 -434.909969 -434.909025 -434.946077  21.671 -1142.388292 -1148.491445 -1154.417012 -1066.898959
23639    gdb_23640                FC1=NC(=N)OC=C1       3.98339    1.981530    1.323270   5.0086   57.01 -0.2466 -0.0670  0.1795   812.1297  0.072653 -438.714111 -438.708060 -438.707116 -438.744677  22.446 -1176.687934 -1182.667467 -1188.593035 -1101.753947
23640    gdb_23641                FC1=NC(=N)OC=N1       4.20370    2.015250    1.362210   3.8726   52.13 -0.2736 -0.0813  0.1923   780.2996  0.061265 -454.775252 -454.769390 -454.768445 -454.805695  21.172 -1066.450290 -1071.659243 -1076.991187  -997.816494
23641    gdb_23642               c1c[nH]c(=O)nc1F       3.93092    1.974230    1.314200   6.0160   55.34 -0.2511 -0.0578  0.1933   811.7922  0.073943 -438.757157 -438.751263 -438.750319 -438.787422  22.048 -1203.699686 -1209.777739 -1215.703306 -1128.576819
23642    gdb_23643             c1[nH]c(=O)nc(n1)F       4.14905    2.007950    1.353110   4.9839   50.42 -0.2841 -0.0717  0.2124   779.5238  0.062567 -454.816162 -454.810464 -454.809520 -454.846346  20.679 -1092.121684 -1097.433547 -1102.766119 -1023.325362
23643    gdb_23644                  c1coc(=O)nc1F       4.00584    1.992260    1.330530   5.2414   51.59 -0.2773 -0.0787  0.1986   791.7144  0.060537 -458.619586 -458.613697 -458.612752 -458.650026  21.428 -1129.643584 -1134.836221 -1140.168165 -1061.368095
23644    gdb_23645                c1nc(nc(=O)o1)F       4.21797    2.027790    1.369440   3.3672   46.87 -0.3115 -0.0934  0.2181   760.2920  0.049085 -474.680042 -474.674305 -474.673360 -474.710405  20.246 -1018.976097 -1023.374935 -1028.113883  -957.029664
23645    gdb_23646                   Cc1cccc(c1)F       3.66283    1.764220    1.199560   1.4813   70.78 -0.2380 -0.0067  0.2314   949.9891  0.119424 -370.705773 -370.698796 -370.697852 -370.737591  26.206 -1604.997340 -1613.951893 -1622.249444 -1504.979308
23646    gdb_23647                   Cc1cccc(n1)F       3.63412    1.907740    1.260740   2.7632   66.68 -0.2501 -0.0280  0.2222   901.8677  0.107962 -386.763952 -386.757222 -386.756277 -386.795206  25.034 -1492.901014 -1501.121382 -1508.825310 -1398.906441
23647    gdb_23648                   Cc1ccnc(c1)F       3.88612    1.785080    1.232530   3.4820   66.18 -0.2554 -0.0253  0.2301   916.5547  0.107978 -386.762176 -386.755341 -386.754397 -386.794262  24.979 -1491.786558 -1499.941038 -1507.645593 -1398.314073
23648    gdb_23649                   Cc1ccnc(n1)F       3.84130    1.934090    1.296670   3.7198   61.85 -0.2639 -0.0480  0.2159   868.8642  0.096395 -402.818302 -402.811682 -402.810738 -402.849736  23.859 -1378.401957 -1385.802171 -1392.913730 -1290.897710
23649    gdb_23650                   Cc1cc(cnc1)F       3.77901    1.785690    1.221850   2.3185   66.71 -0.2515 -0.0303  0.2211   921.6132  0.107942 -386.751350 -386.744562 -386.743618 -386.782744  25.073 -1484.993146 -1493.177118 -1500.881674 -1391.086424
23650    gdb_23651                   Cc1cncc(n1)F       3.73569    1.930040    1.282650   1.5476   63.02 -0.2623 -0.0546  0.2077   875.0608  0.096094 -402.806329 -402.799721 -402.798777 -402.837486  24.075 -1370.888792 -1378.296536 -1385.408095 -1283.210724
23651    gdb_23652                   Cc1cc(ccn1)F       3.89664    1.773050    1.227800   0.5770   66.57 -0.2576 -0.0172  0.2403   917.3850  0.107841 -386.756820 -386.750010 -386.749065 -386.788436  25.104 -1488.425620 -1496.595787 -1504.299715 -1394.658205
23652    gdb_23653                   Cc1nccc(n1)F       3.84549    1.921560    1.291500   1.3517   62.06 -0.2627 -0.0395  0.2232   869.8139  0.096202 -402.817019 -402.810357 -402.809413 -402.848533  24.026 -1377.596863 -1384.970721 -1392.082281 -1290.142816
23653    gdb_23654                   Cc1cc(ncn1)F       4.12903    1.801300    1.263940   2.4483   61.76 -0.2668 -0.0367  0.2300   883.5096  0.096399 -402.816226 -402.809601 -402.808657 -402.847557  23.936 -1377.099248 -1384.496325 -1391.607884 -1289.530367
23654    gdb_23655                   Cc1ncnc(n1)F       4.06891    1.950870    1.329430   1.7946   57.07 -0.2838 -0.0597  0.2241   837.1656  0.084638 -418.874186 -418.867593 -418.866649 -418.906518  22.857 -1264.865499 -1271.393475 -1277.912038 -1184.302128
23655    gdb_23656                   c1cnc(cc1N)F       3.95590    1.821960    1.248380   4.7609   63.50 -0.2336 -0.0086  0.2250   878.7994  0.097535 -402.816540 -402.810182 -402.809238 -402.846848  24.888 -1377.296286 -1384.860907 -1391.972467 -1289.085464
23656    gdb_23657                 c1cc(cc(c1)F)N       3.73583    1.793300    1.212950   2.5205   68.15 -0.2065  0.0048  0.2113   913.5594  0.108812 -386.757035 -386.750478 -386.749534 -386.787461  26.128 -1488.560535 -1496.889462 -1504.594017 -1394.046384
23657    gdb_23658                 c1cc(nc(c1)F)N       3.70661    1.949670    1.278690   3.1363   64.25 -0.2158 -0.0129  0.2030   864.2994  0.097508 -402.821967 -402.815645 -402.814701 -402.852242  24.851 -1380.701778 -1388.288989 -1395.400548 -1292.470247
23658    gdb_23659                   c1c(cncc1F)N       3.85207    1.817240    1.236010   3.4371   64.34 -0.2188 -0.0196  0.1992   885.1596  0.097218 -402.802117 -402.795701 -402.794756 -402.832486  25.010 -1368.245724 -1375.773949 -1382.884881 -1280.073179
23659    gdb_23660                 c1c(nc(cn1)F)N       3.80728    1.975920    1.301710   2.9481   60.84 -0.2280 -0.0396  0.1884   837.2537  0.085551 -418.864251 -418.858015 -418.857071 -418.894508  23.964 -1258.631197 -1265.383194 -1271.901757 -1176.765745
23660    gdb_23661                   c1cnc(nc1N)F       3.91927    1.982000    1.316830   4.9146   59.24 -0.2432 -0.0250  0.2182   830.3334  0.086024 -418.880429 -418.874174 -418.873230 -418.910734  23.778 -1268.783037 -1275.523112 -1282.041675 -1186.947706
23661    gdb_23662                   c1cnc(cc1F)N       3.98079    1.809750    1.245200   1.6172   64.09 -0.2201 -0.0101  0.2100   879.1442  0.097460 -402.814884 -402.808540 -402.807596 -402.845188  24.882 -1376.257131 -1383.830537 -1390.942097 -1288.043799
23662    gdb_23663                   c1cnc(nc1F)N       3.94744    1.966340    1.312980   1.4198   59.60 -0.2338 -0.0258  0.2080   830.7513  0.085959 -418.881269 -418.875003 -418.874058 -418.911587  23.849 -1269.310145 -1276.043317 -1282.561253 -1187.482971
23663    gdb_23664                   c1c(ncnc1F)N       4.22339    1.842280    1.283280   3.9676   59.19 -0.2452 -0.0200  0.2253   844.3710  0.086018 -418.877640 -418.871377 -418.870433 -418.907952  23.827 -1267.032915 -1273.767969 -1280.286532 -1185.201976
23664    gdb_23665                 c1nc(nc(n1)F)N       4.17823    2.001340    1.353180   3.5127   54.44 -0.2650 -0.0370  0.2280   797.3157  0.074454 -434.942747 -434.936448 -434.935504 -434.973364  22.708 -1159.283972 -1165.107255 -1171.032823 -1084.021798
23665    gdb_23666                 c1cc(cc(c1)F)O       3.76667    1.796120    1.216190   0.8274   63.28 -0.2259 -0.0029  0.2230   891.4583  0.096489 -406.634605 -406.628349 -406.627405 -406.664857  24.718 -1424.005546 -1431.634801 -1438.746360 -1336.119773
23666    gdb_23667                 c1cc(cc(c1)F)F       3.75976    1.762680    1.200060   1.2548   59.14 -0.2475 -0.0136  0.2339   874.1740  0.084066 -430.657847 -430.651945 -430.651000 -430.687955  23.027 -1342.030280 -1348.993120 -1355.511056 -1260.826851
23667    gdb_23668                   c1c(cncc1F)O       3.88094    1.820310    1.239110   2.8841   59.55 -0.2388 -0.0282  0.2107   863.5450  0.084869 -422.678225 -422.672105 -422.671161 -422.708427  23.601 -1302.773317 -1309.598733 -1316.117296 -1221.233543
23668    gdb_23669                   c1c(cncc1F)F       3.87109    1.786430    1.222340   1.0083   55.31 -0.2610 -0.0399  0.2211   846.3857  0.072520 -446.700606 -446.694853 -446.693908 -446.730653  21.873 -1220.257766 -1226.424925 -1232.349865 -1145.393433
23669    gdb_23670                   c1cnc(cc1O)F       3.98638    1.824820    1.251790   3.0751   58.80 -0.2572 -0.0187  0.2385   857.2273  0.085298 -422.692506 -422.686495 -422.685551 -422.722632  23.274 -1311.734773 -1318.628587 -1325.147151 -1230.147308
23670    gdb_23671                   c1cnc(cc1F)O       4.02734    1.817650    1.252400   0.7288   59.17 -0.2444 -0.0210  0.2234   856.3824  0.085481 -422.696556 -422.690613 -422.689669 -422.726638  23.080 -1314.276185 -1321.212669 -1327.731233 -1232.661109
23671    gdb_23672                   c1cnc(cc1F)F       3.98125    1.788680    1.234190   1.9115   54.80 -0.2704 -0.0322  0.2383   840.3595  0.072729 -446.713423 -446.707709 -446.706765 -446.743449  21.727 -1228.300549 -1234.492181 -1240.417748 -1153.423038
23672    gdb_23673                   c1c(ncnc1F)O       4.27133    1.849260    1.290530   2.0283   54.47 -0.2746 -0.0340  0.2406   822.4183  0.074169 -438.756860 -438.751104 -438.750160 -438.786867  21.764 -1203.513316 -1209.677965 -1215.603532 -1128.228552
23673    gdb_23674                   c1c(ncnc1F)F       4.22771    1.816840    1.270740   0.9724   50.29 -0.2919 -0.0473  0.2447   806.7834  0.061327 -462.771586 -462.766039 -462.765095 -462.801548  20.489 -1116.194184 -1121.601429 -1126.934000 -1047.653886
23674    gdb_23675                 c1cc(nc(c1)F)O       3.73391    1.959350    1.285040   1.5287   59.28 -0.2375 -0.0238  0.2137   841.8850  0.085529 -422.703019 -422.697096 -422.696152 -422.733075  23.039 -1318.331776 -1325.280810 -1331.799374 -1236.700385
23675    gdb_23676                 c1cc(nc(c1)F)F       3.76214    1.907120    1.265570   3.3585   54.92 -0.2600 -0.0357  0.2243   827.2788  0.072805 -446.720144 -446.714459 -446.713515 -446.750140  21.651 -1232.518037 -1238.727866 -1244.653434 -1157.621701
23676    gdb_23677                 c1c(nc(cn1)F)O       3.83161    1.985800    1.307940   1.0391   55.90 -0.2513 -0.0519  0.1994   815.4447  0.073578 -438.743488 -438.737677 -438.736733 -438.773508  22.093 -1195.122266 -1201.252401 -1207.177969 -1119.845659
23677    gdb_23678                 c1c(nc(cn1)F)F       3.85736    1.933680    1.288010   1.1173   51.49 -0.2747 -0.0651  0.2096   800.8427  0.060907 -462.759686 -462.754119 -462.753175 -462.789643  20.673 -1108.726827 -1114.121522 -1119.454093 -1040.183391
23678    gdb_23679                   c1cnc(nc1O)F       3.94616    1.991330    1.323470   2.5468   54.52 -0.2693 -0.0392  0.2301   808.5883  0.074216 -438.759329 -438.753602 -438.752658 -438.789310  21.676 -1205.062636 -1211.245482 -1217.171050 -1129.761556
23679    gdb_23680                   c1cnc(nc1F)O       4.02136    1.963470    1.319310   2.7408   54.62 -0.2647 -0.0406  0.2241   810.5374  0.074182 -438.757260 -438.751526 -438.750582 -438.787250  21.713 -1203.764320 -1209.942774 -1215.868341 -1128.468887
23680    gdb_23681                   c1cnc(nc1F)F       3.97905    1.935600    1.302170   3.0388   50.35 -0.2873 -0.0537  0.2336   794.4540  0.061369 -462.773897 -462.768376 -462.767432 -462.803836  20.406 -1117.644357 -1123.067918 -1128.400489 -1049.089626
23681    gdb_23682                 c1nc(nc(n1)F)O       4.18080    2.016920    1.360560   1.0952   49.74 -0.2950 -0.0555  0.2396   776.6782  0.062830 -454.815631 -454.810069 -454.809125 -454.845564  20.415 -1091.788476 -1097.185681 -1102.518253 -1022.834650
23682    gdb_23683                 c1nc(nc(n1)F)F       4.21676    1.966150    1.340920   1.1925   45.68 -0.3091 -0.0704  0.2387   762.0786  0.049929 -478.830060 -478.824692 -478.823748 -478.859952  19.190 -1004.282974 -1008.913363 -1013.652938  -942.076124
23683    gdb_23684                FC1=CC=CC(=N)O1       3.67664    2.029460    1.307650   2.5127   62.33 -0.2183 -0.0475  0.1708   835.1142  0.084380 -422.658546 -422.652396 -422.651451 -422.688968  23.447 -1290.424568 -1297.231158 -1303.749094 -1209.022845
23684    gdb_23685             c1cc(=O)[nH]c(c1)F       3.71784    1.938600    1.274200   3.1807   60.33 -0.2222 -0.0391  0.1830   845.5908  0.085295 -422.696120 -422.690067 -422.689123 -422.726373  23.291 -1314.002591 -1320.870049 -1327.388613 -1232.494819
23685    gdb_23686                c1cc(=O)oc(c1)F       3.73764    2.014300    1.308900   4.0865   57.01 -0.2407 -0.0616  0.1791   818.0648  0.072162 -442.563622 -442.557619 -442.556675 -442.593941  22.502 -1243.129842 -1249.140123 -1255.065691 -1168.401050
23686    gdb_23687                FC1=CC=NC(=N)N1       3.89785    1.961450    1.304840   3.0707   61.53 -0.2172 -0.0485  0.1687   832.5779  0.085823 -418.845745 -418.839613 -418.838669 -418.876196  23.271 -1247.018515 -1253.835773 -1260.354337 -1165.274800
23687    gdb_23688                FC1=CC=NC(=N)O1       3.88138    2.032610    1.334010   3.6891   58.06 -0.2428 -0.0678  0.1751   807.0827  0.072302 -438.709267 -438.703154 -438.702209 -438.739902  22.581 -1173.648280 -1179.588908 -1185.513848 -1098.757591
23688    gdb_23689                  c1cnc(=O)oc1F       3.95350    2.008840    1.332020   4.5784   52.82 -0.2691 -0.0814  0.1876   792.1027  0.059940 -458.615665 -458.609576 -458.608632 -458.646267  21.896 -1127.183122 -1132.250257 -1137.582828 -1059.009289
23689    gdb_23690                FC1=CN=CC(=N)N1       3.77090    1.976000    1.296580   0.9904   62.61 -0.2138 -0.0546  0.1592   837.1207  0.085545 -418.832387 -418.826249 -418.825305 -418.862742  23.463 -1238.636250 -1245.449743 -1251.968306 -1156.832294
23690    gdb_23691                FC1=CN=CC(=N)O1       3.75963    2.061260    1.331340   1.4725   58.61 -0.2373 -0.0726  0.1647   808.3380  0.072473 -438.698536 -438.692499 -438.691555 -438.728947  22.465 -1166.914481 -1172.902800 -1178.828367 -1091.883230
23691    gdb_23692             c1c(=O)[nH]c(cn1)F       3.80836    1.967010    1.297080   2.7364   56.98 -0.2381 -0.0643  0.1737   818.8727  0.073353 -438.735070 -438.729135 -438.728191 -438.765278  22.342 -1189.839895 -1195.892219 -1201.817787 -1114.681260
23692    gdb_23693                c1c(=O)oc(cn1)F       3.81529    2.051900    1.334300   2.2027   53.64 -0.2582 -0.0889  0.1693   790.8106  0.060201 -458.600639 -458.594766 -458.593821 -458.630915  21.528 -1117.754171 -1122.956848 -1128.288792 -1049.375771
23693    gdb_23694                FC1=NC=CC(=N)N1       3.89155    1.961710    1.304250   1.6329   60.66 -0.2273 -0.0386  0.1888   833.6358  0.086090 -418.850888 -418.844832 -418.843888 -418.881167  23.127 -1250.245794 -1257.110743 -1263.629306 -1168.394148
23694    gdb_23695                FC1=NC=CC(=N)O1       3.86477    2.063050    1.345050   0.4995   56.98 -0.2474 -0.0589  0.1884   803.0993  0.073070 -438.720434 -438.714471 -438.713527 -438.750765  22.157 -1180.655673 -1186.690428 -1192.615995 -1105.574222
23695    gdb_23696               c1cnc([nH]c1=O)F       3.91842    1.970360    1.311090   1.0023   55.08 -0.2541 -0.0506  0.2035   812.7551  0.074087 -438.758027 -438.752181 -438.751237 -438.788183  21.909 -1204.245619 -1210.353792 -1216.279359 -1129.054353
23696    gdb_23697                  c1cnc(oc1=O)F       3.93181    2.048140    1.346650   2.3958   51.72 -0.2737 -0.0744  0.1994   786.0268  0.060836 -458.623936 -458.618107 -458.617163 -458.654188  21.230 -1132.373248 -1137.603536 -1142.936107 -1063.979788
23697    gdb_23698                FC1=NC=NC(=N)N1       4.11060    1.996080    1.343630   1.1888   55.87 -0.2483 -0.0586  0.1897   799.9234  0.074698 -434.912058 -434.906151 -434.905206 -434.942376  21.837 -1140.026348 -1146.095615 -1152.020555 -1064.576549
23698    gdb_23699                FC1=NC=NC(=N)O1       4.08490    2.070660    1.374110   1.8060   52.55 -0.2755 -0.0795  0.1960   774.9776  0.061082 -454.773734 -454.767816 -454.766872 -454.804256  21.254 -1065.497732 -1070.671544 -1076.004115  -996.913508
23699    gdb_23700                FC1=NC=NC(=O)O1       4.03153    1.608030    1.196770   2.6640   49.14 -0.2974 -0.0925  0.2049   867.0009  0.047650 -474.686144 -474.679187 -474.678243 -474.719004  22.411 -1022.805157 -1026.438434 -1031.178010  -962.425614
23700    gdb_23701                   Cc1ccc(cc1)F       5.54231    1.429930    1.144750   1.6026   70.83 -0.2327 -0.0069  0.2258   986.4204  0.119338 -370.705172 -370.698123 -370.697179 -370.737726  26.218 -1604.620207 -1613.529579 -1621.827131 -1505.064021
23701    gdb_23702                   Cc1ccc(nc1)F       5.72655    1.480390    1.184940   3.3180   66.47 -0.2491 -0.0297  0.2194   947.5613  0.108085 -386.760710 -386.753954 -386.753010 -386.792042  24.960 -1490.866630 -1499.070683 -1506.775238 -1396.921003
23702    gdb_23703                   Cc1cnc(cn1)F       5.89515    1.525180    1.220840   1.7943   62.96 -0.2623 -0.0557  0.2066   911.5621  0.096076 -402.805380 -402.798752 -402.797808 -402.836621  24.076 -1370.293286 -1377.688479 -1384.800039 -1282.667929
23703    gdb_23704                   Cc1cnc(nc1)F       5.93210    1.529200    1.225080   3.9833   61.80 -0.2638 -0.0505  0.2132   910.7042  0.096378 -402.813808 -402.807059 -402.806115 -402.846798  23.846 -1375.581932 -1382.901197 -1390.012756 -1289.054088
23704    gdb_23705                   Cc1ccc(cn1)F       5.69109    1.476980    1.181190   1.8387   66.87 -0.2474 -0.0298  0.2176   948.3802  0.107754 -386.753116 -386.746287 -386.745342 -386.784752  25.149 -1486.101327 -1494.259571 -1501.963499 -1392.346462
23705    gdb_23706                   Cc1ncc(cn1)F       5.87684    1.520750    1.217190   0.3389   62.51 -0.2520 -0.0484  0.2036   912.2326  0.095849 -402.802895 -402.796121 -402.795177 -402.835041  24.233 -1368.733926 -1376.037503 -1383.149063 -1281.676465
23706    gdb_23707                   Cc1cnc(cn1)F       5.89515    1.525180    1.220840   1.7943   62.96 -0.2623 -0.0557  0.2066   911.5635  0.096076 -402.805380 -402.798752 -402.797808 -402.836621  24.076 -1370.293286 -1377.688479 -1384.800039 -1282.667929
23707    gdb_23708                   c1cc(ccc1N)F       5.62408    1.448870    1.153420   2.7119   68.11 -0.1994 -0.0039  0.1955   950.0397  0.108737 -386.754361 -386.747754 -386.746810 -386.784852  26.102 -1486.882576 -1495.180127 -1502.884683 -1392.409213
23708    gdb_23709                   c1cc(ncc1N)F       5.81813    1.500790    1.194450   4.1883   63.97 -0.2135 -0.0259  0.1876   911.5025  0.097284 -402.809186 -402.802757 -402.801813 -402.839599  24.889 -1372.681585 -1380.201653 -1387.313212 -1284.536651
23709    gdb_23710                 c1c(ncc(n1)F)N       5.98716    1.553360    1.234510   3.1182   60.69 -0.2243 -0.0485  0.1758   873.6521  0.085514 -418.860531 -418.854300 -418.853356 -418.890806  23.901 -1256.296863 -1263.051998 -1269.570561 -1174.442707
23710    gdb_23711                 c1c(cnc(n1)F)N       6.02901    1.551880    1.235610   4.9987   59.61 -0.2294 -0.0472  0.1822   874.7728  0.085622 -418.861774 -418.855478 -418.854534 -418.892159  23.798 -1257.076857 -1263.791203 -1270.309767 -1175.291727
23711    gdb_23712                   c1cc(ncc1F)N       5.77148    1.503870    1.194200   2.5861   64.34 -0.2114 -0.0232  0.1882   909.9919  0.097355 -402.809032 -402.802666 -402.801722 -402.839351  24.895 -1372.584949 -1380.144550 -1387.256109 -1284.381029
23712    gdb_23713                 c1c(cnc(n1)N)F       5.94627    1.557320    1.234800   1.3176   60.01 -0.2254 -0.0409  0.1845   871.6502  0.085723 -418.864381 -418.858122 -418.857178 -418.894669  23.955 -1258.712773 -1265.450337 -1271.968901 -1176.866774
23713    gdb_23714                   c1cc(ccc1O)F       5.65940    1.455120    1.157510   1.8824   63.32 -0.2174 -0.0109  0.2065   925.6002  0.096324 -406.632582 -406.626269 -406.625325 -406.662870  24.819 -1422.736095 -1430.329582 -1437.441141 -1334.872913
23714    gdb_23715                   c1cc(ccc1F)F       5.67875    1.427720    1.140890   0.0000   59.16 -0.2396 -0.0203  0.2192   905.9268  0.084008 -430.656668 -430.650749 -430.649804 -430.686779  23.041 -1341.290447 -1348.242620 -1354.760556 -1260.088900
23715    gdb_23716                   c1cc(ncc1O)F       5.85493    1.507200    1.198640   4.0540   59.30 -0.2327 -0.0336  0.1991   887.6782  0.084836 -422.685900 -422.679748 -422.678804 -422.716127  23.625 -1307.589449 -1314.394784 -1320.913348 -1226.065362
23716    gdb_23717                   c1cc(ncc1F)O       5.81585    1.513470    1.200950   0.5959   59.45 -0.2326 -0.0330  0.1996   885.0160  0.085318 -422.691216 -422.685236 -422.684292 -422.721305  23.195 -1310.925287 -1317.838553 -1324.357117 -1229.314604
23717    gdb_23718                   c1cc(ncc1F)F       5.87275    1.478400    1.181080   2.2160   55.08 -0.2567 -0.0437  0.2130   868.2770  0.072602 -446.709135 -446.703401 -446.702457 -446.739158  21.795 -1225.609791 -1231.788872 -1237.714439 -1150.730397
23718    gdb_23719                 c1c(ncc(n1)F)O       6.03645    1.562750    1.241380   1.9966   55.86 -0.2470 -0.0592  0.1878   849.3959  0.073455 -438.740947 -438.735110 -438.734166 -438.770982  22.183 -1193.527766 -1199.641586 -1205.567153 -1118.260571
23719    gdb_23720                 c1c(ncc(n1)F)F       6.08537    1.527940    1.221290   0.0000   51.45 -0.2722 -0.0708  0.2015   832.3715  0.060824 -462.757974 -462.752396 -462.751452 -462.787936  20.724 -1107.652531 -1113.040324 -1118.372895 -1039.112233
23720    gdb_23721                 c1c(cnc(n1)F)O       6.06710    1.558960    1.240270   3.9423   54.93 -0.2523 -0.0556  0.1967   851.1319  0.073255 -438.737735 -438.731754 -438.730810 -438.767897  22.438 -1191.512207 -1197.535666 -1203.461233 -1116.324706
23721    gdb_23722                 c1c(cnc(n1)O)F       6.01545    1.562460    1.240300   1.5610   55.02 -0.2535 -0.0544  0.1991   849.1874  0.073761 -438.741151 -438.735329 -438.734384 -438.771199  22.026 -1193.655777 -1199.779010 -1205.703950 -1118.396741
23722    gdb_23723                 c1c(cnc(n1)F)F       6.08199    1.528580    1.221560   2.2765   50.76 -0.2763 -0.0665  0.2098   832.2418  0.061003 -462.759068 -462.753481 -462.752537 -462.789048  20.654 -1108.339026 -1113.721171 -1119.053742 -1039.810023
23723    gdb_23724                FC1=CNC(=N)C=N1       5.78536    1.566530    1.232730   1.6529   62.86 -0.2063 -0.0667  0.1396   871.5409  0.085540 -418.830987 -418.824836 -418.823892 -418.861364  23.529 -1237.757737 -1244.563073 -1251.081636 -1155.967587
23724    gdb_23725                FC1=CNC(=N)N=C1       5.74216    1.564380    1.229440   2.9856   61.88 -0.2090 -0.0626  0.1464   872.1918  0.085662 -418.832567 -418.826356 -418.825412 -418.863124  23.500 -1238.749202 -1245.516886 -1252.035450 -1157.072003
23725    gdb_23726               c1cc(=O)[nH]cc1F       5.64755    1.515580    1.194910   2.7441   60.50 -0.2174 -0.0501  0.1673   886.4996  0.085296 -422.687683 -422.681603 -422.680659 -422.717948  23.378 -1308.708298 -1315.558813 -1322.077377 -1227.208056
23726    gdb_23727             c1c(ncc(=O)[nH]1)F       5.83892    1.567710    1.235880   3.1688   57.11 -0.2316 -0.0755  0.1561   850.4044  0.073428 -438.734676 -438.728756 -438.727812 -438.764861  22.343 -1189.592657 -1195.654394 -1201.579961 -1114.419588
23727    gdb_23728             c1c(cnc(=O)[nH]1)F       5.81857    1.562270    1.231590   4.7398   56.22 -0.2387 -0.0716  0.1671   852.1059  0.073433 -438.734862 -438.728878 -438.727934 -438.765220  22.351 -1189.709373 -1195.730950 -1201.656517 -1114.644864
23728    gdb_23729                FC1=COC(=N)C=C1       5.60268    1.553790    1.216440   1.7906   62.18 -0.2171 -0.0583  0.1588   880.9976  0.084211 -422.645680 -422.639473 -422.638528 -422.676146  23.661 -1282.351037 -1289.121859 -1295.639795 -1200.976925
23729    gdb_23730                FC1=COC(=N)C=N1       5.78307    1.608110    1.258230   1.9234   58.50 -0.2339 -0.0838  0.1502   844.8743  0.072406 -438.693486 -438.687441 -438.686497 -438.723910  22.577 -1163.745561 -1169.728859 -1175.654427 -1088.722467
23730    gdb_23731                FC1=COC(=N)N=C1       5.78569    1.599290    1.252950   2.9085   57.73 -0.2368 -0.0820  0.1548   847.2356  0.072440 -438.692145 -438.686006 -438.685062 -438.722977  22.584 -1162.904071 -1168.828384 -1174.753951 -1088.137002
23731    gdb_23732                  c1cc(=O)occ1F       5.68505    1.550540    1.218270   3.1891   56.70 -0.2400 -0.0717  0.1683   861.3201  0.072064 -442.549352 -442.543333 -442.542389 -442.579677  22.615 -1234.175289 -1240.175530 -1246.101097 -1159.450262
23732    gdb_23733                c1c(=O)occ(n1)F       5.87607    1.604030    1.260060   1.7159   53.31 -0.2560 -0.0994  0.1566   825.7037  0.060185 -458.594439 -458.588582 -458.587638 -458.624703  21.573 -1113.863616 -1119.076333 -1124.408904 -1045.477685
23733    gdb_23734                c1c(coc(=O)n1)F       5.85266    1.594540    1.253130   4.2055   52.47 -0.2643 -0.0938  0.1705   829.0152  0.059985 -458.595735 -458.589749 -458.588804 -458.626329  21.767 -1114.676867 -1119.808636 -1125.140580 -1046.498014
23734    gdb_23735                     Cc1ccccc1F       3.26333    2.181450    1.318050   1.0278   70.63 -0.2363 -0.0028  0.2335   881.8796  0.119688 -370.706479 -370.699627 -370.698682 -370.737528  26.108 -1605.440361 -1614.473353 -1622.770277 -1504.939774
23735    gdb_23736                     Cc1cccnc1F       3.32070    2.275280    1.361480   2.9467   66.32 -0.2499 -0.0251  0.2248   847.1832  0.108319 -386.762025 -386.755372 -386.754428 -386.792938  24.858 -1491.691804 -1499.960491 -1507.665046 -1397.483251
23736    gdb_23737                     Cc1ccncc1F       3.32962    2.208600    1.338760   2.3412   66.28 -0.2538 -0.0257  0.2281   855.2033  0.108144 -386.752809 -386.746076 -386.745132 -386.783901  24.968 -1485.908682 -1494.127167 -1501.831722 -1391.812452
23737    gdb_23738                     Cc1cnccc1F       3.31435    2.215190    1.338720   1.2461   66.25 -0.2578 -0.0172  0.2406   854.7008  0.108266 -386.754998 -386.748303 -386.747358 -386.785961  24.918 -1487.282299 -1495.524629 -1503.228557 -1393.105121
23738    gdb_23739                     Cc1cncnc1F       3.36831    2.312470    1.382830   2.3275   61.63 -0.2660 -0.0378  0.2282   820.8051  0.096767 -402.813357 -402.806820 -402.805876 -402.844235  23.793 -1375.298925 -1382.751222 -1389.862782 -1287.445783
23739    gdb_23740                   Cc1c(cccn1)F       3.27315    2.280170    1.355170   1.3737   66.83 -0.2485 -0.0253  0.2232   848.7611  0.107901 -386.754771 -386.748023 -386.747079 -386.785906  25.098 -1487.139854 -1495.348927 -1503.053482 -1393.070608
23740    gdb_23741                   Cc1c(nccn1)F       3.31861    2.380000    1.397950   1.0615   62.89 -0.2625 -0.0511  0.2114   815.7000  0.096235 -402.807130 -402.800572 -402.799627 -402.838083  23.997 -1371.391427 -1378.830546 -1385.941478 -1283.585347
23741    gdb_23742                   Cc1c(cncn1)F       3.33420    2.310460    1.376320   1.4390   62.12 -0.2551 -0.0445  0.2106   822.7224  0.096222 -402.803939 -402.797267 -402.796323 -402.835209  24.084 -1369.389045 -1376.756629 -1383.868188 -1281.781886
23742    gdb_23743                 c1ccc(c(c1)N)F       3.32871    2.218960    1.333120   1.5553   68.05 -0.2040  0.0048  0.2088   850.8177  0.108940 -386.755728 -386.749183 -386.748238 -386.786086  26.018 -1487.740380 -1496.076837 -1503.780765 -1393.183559
23743    gdb_23744                 c1cc(c(nc1)F)N       3.39004    2.316780    1.377900   3.4520   64.09 -0.2155 -0.0170  0.1985   816.0458  0.097551 -402.811618 -402.805268 -402.804324 -402.841880  24.787 -1374.207687 -1381.777328 -1388.888888 -1285.967999
23744    gdb_23745                   c1cncc(c1N)F       3.40014    2.250630    1.355480   3.5215   63.64 -0.2284 -0.0080  0.2204   823.2514  0.097566 -402.805093 -402.798712 -402.797768 -402.835370  24.869 -1370.113191 -1377.663379 -1384.774939 -1281.882915
23745    gdb_23746                   c1cncc(c1F)N       3.39208    2.250140    1.354440   2.2288   63.90 -0.2184 -0.0128  0.2056   823.7301  0.097434 -402.803351 -402.796939 -402.795995 -402.833682  24.860 -1369.020070 -1376.550806 -1383.662365 -1280.823680
23746    gdb_23747                 c1c(c(ncn1)F)N       3.45049    2.351670    1.400140   3.3623   59.63 -0.2318 -0.0322  0.1996   789.6051  0.085891 -418.862046 -418.855791 -418.854847 -418.892311  23.766 -1257.247539 -1263.987614 -1270.506177 -1175.387108
23747    gdb_23748                 c1cc(c(nc1)N)F       3.34224    2.327200    1.373200   1.0325   64.36 -0.2140 -0.0149  0.1991   816.7641  0.097490 -402.811286 -402.804933 -402.803989 -402.841536  24.886 -1373.999354 -1381.567113 -1388.678672 -1285.752136
23748    gdb_23749                 c1cnc(c(n1)N)F       3.39202    2.432410    1.417680   1.9012   60.65 -0.2267 -0.0384  0.1883   783.4912  0.085729 -418.864429 -418.858219 -418.857275 -418.894622  23.883 -1258.742893 -1265.511205 -1272.029769 -1176.837281
23749    gdb_23750                 c1c(c(ncn1)N)F       3.40700    2.362750    1.395870   2.8303   59.50 -0.2384 -0.0253  0.2131   789.8950  0.085897 -418.863985 -418.857673 -418.856729 -418.894278  23.961 -1258.464279 -1265.168586 -1271.687149 -1176.621418
23750    gdb_23751                 c1ccc(c(c1)O)F       3.36772    2.231290    1.342090   0.6542   63.12 -0.2242 -0.0029  0.2213   829.7080  0.096709 -406.633595 -406.627378 -406.626434 -406.663749  24.555 -1423.371762 -1431.025489 -1438.137049 -1335.424493
23751    gdb_23752                 c1ccc(c(c1)F)F       3.28149    2.230340    1.327840   2.1211   59.24 -0.2450 -0.0123  0.2326   816.2049  0.084120 -430.651947 -430.645990 -430.645046 -430.682054  23.035 -1338.327977 -1345.256304 -1351.774868 -1257.123920
23752    gdb_23753                 c1cc(c(nc1)F)O       3.42107    2.331870    1.386680   1.6829   59.07 -0.2374 -0.0261  0.2113   795.4322  0.085355 -422.688923 -422.682912 -422.681967 -422.718980  23.263 -1309.486409 -1316.380223 -1322.898159 -1227.855645
23753    gdb_23754                 c1cc(c(nc1)O)F       3.32147    2.360750    1.379950   1.6347   59.63 -0.2356 -0.0250  0.2105   798.3671  0.085413 -422.689163 -422.683168 -422.682224 -422.719245  23.152 -1309.637011 -1316.540865 -1323.059428 -1228.021935
23754    gdb_23755                 c1cc(c(nc1)F)F       3.32771    2.330540    1.370630   3.0354   55.20 -0.2587 -0.0367  0.2221   782.4336  0.072751 -446.706029 -446.700271 -446.699327 -446.736051  21.749 -1223.660748 -1229.824769 -1235.750336 -1148.780726
23755    gdb_23756                   c1cncc(c1O)F       3.43673    2.262580    1.364350   1.7196   58.81 -0.2532 -0.0180  0.2351   802.6907  0.085374 -422.681099 -422.675063 -422.674119 -422.711191  23.240 -1304.576778 -1311.454904 -1317.973468 -1222.967978
23756    gdb_23757                   c1cncc(c1F)O       3.43195    2.261380    1.363160   2.1644   59.06 -0.2410 -0.0217  0.2193   803.1687  0.085149 -422.679561 -422.673468 -422.672524 -422.709693  23.425 -1303.611669 -1310.454028 -1316.972591 -1222.027969
23757    gdb_23758                   c1cncc(c1F)F       3.33867    2.261530    1.348260   1.1562   55.13 -0.2673 -0.0313  0.2360   789.8713  0.072672 -446.697571 -446.691773 -446.690829 -446.727628  21.812 -1218.353277 -1224.492197 -1230.417765 -1143.495218
23758    gdb_23759                 c1c(c(ncn1)O)F       3.37727    2.399250    1.402730   1.0266   55.03 -0.2626 -0.0386  0.2240   772.0163  0.073935 -438.739759 -438.733906 -438.732961 -438.769805  21.983 -1192.782285 -1198.886065 -1204.811005 -1117.521993
23759    gdb_23760                 c1c(c(ncn1)F)F       3.38172    2.365690    1.391950   1.0658   50.79 -0.2780 -0.0527  0.2252   756.6392  0.061156 -462.754284 -462.748643 -462.747699 -462.784286  20.676 -1105.337023 -1110.685282 -1116.017854 -1036.821826
23760    gdb_23761                 c1cnc(c(n1)O)F       3.36447    2.470750    1.424580   2.3870   55.93 -0.2499 -0.0499  0.2001   765.5522  0.073641 -438.740544 -438.734708 -438.733764 -438.770568  22.088 -1193.274879 -1199.389327 -1205.314895 -1118.000782
23761    gdb_23762                 c1cnc(c(n1)F)F       3.36686    2.436790    1.413650   2.0479   51.48 -0.2742 -0.0633  0.2109   750.0746  0.060982 -462.756414 -462.750814 -462.749870 -462.786381  20.682 -1106.673617 -1112.047604 -1117.380176 -1038.136457
23762    gdb_23763                  FC1=CC=CNC1=N       3.31816    2.310260    1.361980   3.2971   66.03 -0.1954 -0.0313  0.1640   820.0953  0.097817 -402.788620 -402.782390 -402.781446 -402.818915  24.341 -1359.776235 -1367.421177 -1374.532737 -1271.557255
23763    gdb_23764             c1cc(c(=O)[nH]c1)F       3.31075    2.329730    1.367470   4.8183   60.54 -0.2190 -0.0395  0.1795   803.1790  0.085572 -422.690097 -422.684041 -422.683096 -422.720310  23.222 -1310.223104 -1317.088680 -1323.606616 -1228.690232
23764    gdb_23765                  FC1=CC=COC1=N       3.32077    2.364460    1.381090   3.8306   62.24 -0.2178 -0.0487  0.1690   799.7288  0.084458 -422.648680 -422.642516 -422.641571 -422.679067  23.483 -1284.233564 -1291.031369 -1297.549305 -1202.809879
23765    gdb_23766                c1cc(c(=O)oc1)F       3.34998    2.375290    1.389830   4.7724   56.72 -0.2401 -0.0625  0.1776   781.3000  0.072341 -442.551870 -442.545877 -442.544933 -442.582136  22.435 -1235.755356 -1241.771913 -1247.697480 -1160.993306
23766    gdb_23767                  FC1=CN=CNC1=N       3.37255    2.348750    1.384520   1.5653   61.03 -0.2217 -0.0422  0.1795   793.4418  0.086444 -418.843035 -418.836982 -418.836038 -418.873261  23.017 -1245.317966 -1252.184797 -1258.703360 -1163.433061
23767    gdb_23768             c1c(c(=O)[nH]cn1)F       3.36026    2.368790    1.389370   3.2049   55.85 -0.2463 -0.0517  0.1946   777.0408  0.074074 -438.742900 -438.736997 -438.736052 -438.773063  22.002 -1194.753291 -1200.825695 -1206.750635 -1119.566417
23768    gdb_23769                  FC1=CN=COC1=N       3.37131    2.403770    1.403240   2.1669   57.44 -0.2430 -0.0613  0.1816   773.7829  0.072942 -438.704439 -438.698412 -438.697468 -438.734773  22.357 -1170.618667 -1176.613260 -1182.538828 -1095.539098
23769    gdb_23770                c1c(c(=O)ocn1)F       3.39784    2.413960    1.411310   2.6092   52.03 -0.2676 -0.0760  0.1916   755.9081  0.060752 -458.606402 -458.600526 -458.599582 -458.636641  21.371 -1121.370506 -1126.571300 -1131.903872 -1052.968887
23770    gdb_23771                  FC1=NC=CNC1=N       3.35865    2.418150    1.405920   3.2342   61.75 -0.2130 -0.0500  0.1629   786.9668  0.086111 -418.841661 -418.835587 -418.834642 -418.871908  23.302 -1244.455769 -1251.309422 -1257.827358 -1162.584042
23771    gdb_23772             c1cnc(c(=O)[nH]1)F       3.34867    2.440530    1.411680   4.9009   56.45 -0.2367 -0.0592  0.1775   770.3799  0.073838 -438.741301 -438.735398 -438.734454 -438.771458  22.194 -1193.749904 -1199.822308 -1205.747876 -1118.559265
23772    gdb_23773                  FC1=NC=COC1=N       3.35713    2.479720    1.426240   3.6347   57.71 -0.2394 -0.0685  0.1708   766.8055  0.072786 -438.701415 -438.695408 -438.694464 -438.731784  22.391 -1168.721080 -1174.728223 -1180.653791 -1093.663473
23773    gdb_23774                c1coc(=O)c(n1)F       3.38006    2.494150    1.435150   3.7232   52.48 -0.2610 -0.0843  0.1767   748.8031  0.060615 -458.601676 -458.595837 -458.594893 -458.631905  21.399 -1118.404898 -1123.628911 -1128.961482 -1049.997005
23774    gdb_23775                  FC1=CNC=CC1=N       3.33286    2.257670    1.345940   5.7887   66.01 -0.1961 -0.0080  0.1882   826.7209  0.097635 -402.776537 -402.770109 -402.769164 -402.806985  24.823 -1352.194044 -1359.714739 -1366.825671 -1264.071072
23775    gdb_23776               c1c[nH]cc(c1=O)F       3.32382    2.277000    1.351290   7.0692   60.26 -0.2209 -0.0208  0.2000   809.5297  0.085393 -422.672687 -422.666465 -422.665521 -422.703033  23.723 -1299.298173 -1306.059582 -1312.578146 -1217.848759
23776    gdb_23777                  FC1=CNC=NC1=N       3.34396    2.360410    1.383700   6.3859   61.72 -0.2145 -0.0203  0.1941   795.5532  0.085899 -418.831370 -418.825096 -418.824152 -418.861855  23.666 -1237.998073 -1244.726225 -1251.244788 -1156.275694
23777    gdb_23778                  FC1=COC=CC1=N       3.36981    2.274800    1.358050   2.8977   61.14 -0.2281 -0.0327  0.1954   807.0856  0.085184 -422.640315 -422.634236 -422.633292 -422.670580  23.190 -1278.984451 -1285.835594 -1292.354158 -1197.484210
23778    gdb_23779                  c1cocc(c1=O)F       3.35536    2.295400    1.362980   4.3309   55.68 -0.2498 -0.0481  0.2017   790.3780  0.072686 -442.533754 -442.527764 -442.526820 -442.564020  22.352 -1224.387403 -1230.405842 -1236.331409 -1149.625353
23779    gdb_23780                  FC1=COC=NC1=N       3.37127    2.378740    1.394670   3.5703   56.95 -0.2450 -0.0413  0.2037   776.9825  0.073317 -438.697132 -438.691135 -438.690191 -438.727484  22.241 -1166.033459 -1172.046877 -1177.972445 -1090.965185
23780    gdb_23781                c1c(c(=O)nco1)F       3.40442    2.386520    1.403010   4.8754   51.30 -0.2680 -0.0590  0.2089   758.7294  0.060844 -458.591380 -458.585487 -458.584543 -458.621726  21.382 -1111.944065 -1117.134192 -1122.466764 -1043.609590
23781    gdb_23782                   Cc1cnc(nn1)F       6.01519    1.577930    1.259800   3.8137   58.51 -0.2505 -0.0834  0.1672   877.7207  0.083636 -418.825333 -418.818752 -418.817808 -418.856730  23.330 -1234.209802 -1240.745308 -1247.263871 -1153.059710
23782    gdb_23783                   Cc1ncc(nn1)F       5.99387    1.573920    1.256260   2.4035   58.73 -0.2482 -0.0823  0.1659   878.1000  0.083467 -418.821894 -418.815334 -418.814390 -418.853013  23.519 -1232.051798 -1238.600482 -1245.119046 -1150.727259
23783    gdb_23784                   c1c(cnnc1F)N       4.04112    1.845920    1.267900   6.2667   59.98 -0.2357 -0.0393  0.1964   854.2280  0.084892 -418.829038 -418.822704 -418.821760 -418.859363  24.332 -1236.534722 -1243.225223 -1249.743787 -1154.711941
23784    gdb_23785                 c1c(nnc(n1)F)N       6.10665    1.610150    1.275420   4.8206   56.32 -0.2461 -0.0775  0.1686   839.6824  0.073091 -434.880064 -434.873905 -434.872961 -434.910369  23.134 -1119.949825 -1125.860960 -1131.786528 -1044.491868
23785    gdb_23786                   c1c(cnnc1F)N       4.04113    1.845920    1.267900   6.2666   59.98 -0.2357 -0.0393  0.1964   854.2276  0.084892 -418.829038 -418.822704 -418.821760 -418.859363  24.332 -1236.534722 -1243.225223 -1249.743787 -1154.711941
23786    gdb_23787                 c1c(nc(nn1)F)N       3.99207    2.005860    1.335210   5.9256   56.02 -0.2426 -0.0580  0.1846   807.3695  0.073035 -434.891029 -434.884628 -434.883684 -434.921642  23.405 -1126.830461 -1132.589739 -1138.515307 -1051.565777
23787    gdb_23788                 c1c(nc(nn1)F)N       3.99207    2.005860    1.335210   5.9256   56.02 -0.2426 -0.0580  0.1846   807.3694  0.073035 -434.891029 -434.884628 -434.883684 -434.921642  23.405 -1126.830461 -1132.589739 -1138.515307 -1051.565777
23788    gdb_23789                 c1c(nnc(n1)F)N       6.10600    1.610090    1.275360   4.8184   56.32 -0.2461 -0.0775  0.1686   839.7227  0.073088 -434.880066 -434.873907 -434.872963 -434.910370  23.135 -1119.951080 -1125.862215 -1131.787783 -1044.492496
23789    gdb_23790                FC1=CC(=N)C=NN1       3.98092    1.867590    1.271220   3.0347   62.14 -0.2170 -0.0410  0.1760   849.9461  0.085349 -418.806954 -418.800639 -418.799695 -418.837486  23.829 -1222.676814 -1229.379237 -1235.897801 -1140.983927
23790    gdb_23791                FC1=CC(=N)C=NO1       4.05650    1.883660    1.286340   0.7190   58.08 -0.2487 -0.0673  0.1814   830.8750  0.072146 -438.654280 -438.648211 -438.647267 -438.684710  22.609 -1139.143443 -1145.111681 -1151.037249 -1064.124115
23791    gdb_23792                FC1=CC(=N)N=NN1       4.15359    1.879120    1.293790   3.8983   58.50 -0.2340 -0.0667  0.1673   823.7703  0.072450 -434.831863 -434.825488 -434.824544 -434.862822  23.329 -1089.703264 -1095.478857 -1101.404424 -1014.655698
23792    gdb_23793                FC1=CC(=N)N=NO1       2.29138    1.299220    0.874140   3.6775   51.75 -0.2696 -0.0459  0.2237  1168.4528  0.053543 -454.800757 -454.790953 -454.790008 -454.840268  28.504 -1082.454908 -1085.190219 -1090.522163 -1019.511362
23793    gdb_23794                FC1=CC(=N)NN=C1       3.93278    1.868150    1.266530   1.8814   61.71 -0.2202 -0.0594  0.1608   851.9599  0.085424 -418.812339 -418.806170 -418.805225 -418.842719  23.576 -1226.055950 -1232.849990 -1239.367926 -1144.267682
23794    gdb_23795                FC1=CC(=N)NN=N1       4.13540    1.894250    1.299160   1.9587   57.86 -0.2444 -0.0832  0.1612   822.4005  0.073116 -434.840291 -434.834274 -434.833329 -434.870602  22.587 -1094.991910 -1100.992151 -1106.917091 -1019.537718
23795    gdb_23796                FC1=CC(=N)ON=C1       3.99766    1.872740    1.275310   2.1188   57.95 -0.2484 -0.0821  0.1663   834.4874  0.071671 -438.658635 -438.652465 -438.651521 -438.689185  22.956 -1141.876245 -1147.781104 -1153.706672 -1066.932217
23796    gdb_23797                FC1=CC(=N)ON=N1       4.18513    1.893980    1.303900   0.9918   54.51 -0.2693 -0.1097  0.1596   807.8146  0.059020 -454.691967 -454.685820 -454.684875 -454.722557  22.446 -1014.188203 -1019.218316 -1024.550260  -945.646650
23797    gdb_23798                  c1c(=O)cnoc1F       4.07139    1.886600    1.289210   1.2830   52.36 -0.2647 -0.0784  0.1863   811.2053  0.059678 -458.550204 -458.544253 -458.543309 -458.580563  21.782 -1086.105755 -1091.259486 -1096.592058 -1017.779437
23798    gdb_23799                FC1=CC(=O)N=NO1       2.26314    1.262370    0.847610   3.0545   46.06 -0.2818 -0.0726  0.2092  1182.5458  0.041998 -474.700245 -474.690613 -474.689669 -474.740443  27.134 -1031.653661 -1033.608352 -1038.347927  -975.878779
23799    gdb_23800               c1c(cn[nH]c1=O)F       4.00341    1.864850    1.272230   2.2867   56.01 -0.2503 -0.0691  0.1811   830.4303  0.073566 -438.719817 -438.713897 -438.712953 -438.750030  22.239 -1180.268500 -1186.330237 -1192.255805 -1105.113002
23800    gdb_23801                FC1=CC(=O)NN=N1       4.20078    1.895680    1.306220   0.1837   52.25 -0.2747 -0.0930  0.1817   800.5220  0.061158 -454.746596 -454.740799 -454.739855 -454.776767  21.335 -1048.468393 -1053.718133 -1059.050704  -979.663913
23801    gdb_23802                  c1c(cnoc1=O)F       4.03053    1.877570    1.280890   3.9222   52.32 -0.2810 -0.0942  0.1868   814.2843  0.059613 -458.560134 -458.554164 -458.553220 -458.590517  21.880 -1092.336919 -1097.478728 -1102.811299 -1024.025662
23802    gdb_23803                FC1=CC(=O)ON=N1       4.22552    1.902580    1.311890   2.6909   48.85 -0.2956 -0.1210  0.1746   786.5505  0.046973 -474.591955 -474.586021 -474.585077 -474.622367  21.320  -963.700712  -967.975931  -972.715506  -901.785026
23803    gdb_23804                  FC1=CC=NNC1=N       3.40013    2.317450    1.378140   2.4367   61.96 -0.2186 -0.0539  0.1647   797.8028  0.085679 -418.810377 -418.804231 -418.803287 -418.840717  23.409 -1224.824777 -1231.633250 -1238.151813 -1143.011409
23804    gdb_23805               c1cn[nH]c(=O)c1F       3.39411    2.343440    1.386290   3.2687   56.23 -0.2459 -0.0649  0.1810   778.9313  0.073794 -438.716554 -438.710633 -438.709689 -438.746738  22.125 -1178.220939 -1184.282048 -1190.207615 -1103.047243
23805    gdb_23806                  FC1=CC=NOC1=N       3.39988    2.350580    1.389750   2.9323   58.20 -0.2488 -0.0778  0.1710   780.5364  0.071941 -438.657238 -438.651096 -438.650152 -438.687747  22.771 -1140.999615 -1146.922045 -1152.847612 -1066.029859
23806    gdb_23807                  c1cnoc(=O)c1F       3.42891    2.364380    1.399420   4.7386   52.55 -0.2772 -0.0916  0.1857   762.1710  0.059840 -458.556856 -458.550897 -458.549953 -458.587195  21.752 -1090.279945 -1095.428656 -1100.761228 -1021.941077
23807    gdb_23808                 c1c(c(cnn1)F)O       3.47253    2.277870    1.375550   3.9030   55.07 -0.2409 -0.0407  0.2001   782.2923  0.072784 -438.694859 -438.688856 -438.687911 -438.724997  22.603 -1164.607131 -1170.616784 -1176.541724 -1089.404570
23808    gdb_23809                 c1c(c(cnn1)F)F       3.37020    2.278250    1.359340   2.0794   51.30 -0.2523 -0.0547  0.1976   769.4189  0.060188 -462.710604 -462.704867 -462.703923 -462.740681  21.093 -1077.927430 -1083.215448 -1088.548020 -1009.459296
23809    gdb_23810                  FC1=CN=NNC1=N       3.44086    2.336420    1.391540   1.4004   58.17 -0.2442 -0.0742  0.1700   776.7836  0.073225 -434.832526 -434.826467 -434.825523 -434.862857  22.599 -1090.119302 -1096.093188 -1102.018756 -1014.677660
23810    gdb_23811             c1c(c(=O)[nH]nn1)F       3.42718    2.364340    1.399120   0.8728   52.55 -0.2734 -0.0855  0.1880   758.3389  0.061256 -454.737069 -454.731217 -454.730272 -454.767265  21.377 -1042.490114 -1047.705342 -1053.037286  -973.701323
23811    gdb_23812                  FC1=CN=NOC1=N       3.43706    2.361390    1.399730   1.5011   54.96 -0.2721 -0.1023  0.1698   761.3418  0.059034 -454.686929 -454.680665 -454.679721 -454.717630  22.631 -1011.026813 -1015.983507 -1021.316078  -942.554914
23812    gdb_23813                c1c(c(=O)onn1)F       3.45920    2.378090    1.409260   3.4026   49.25 -0.2959 -0.1154  0.1804   743.0844  0.046905 -474.584811 -474.578739 -474.577794 -474.615307  21.602  -959.217788  -963.406410  -968.145358  -897.354813
23813    gdb_23814                  FC1=CNN=CC1=N       3.37171    2.283380    1.361410   4.2246   63.04 -0.2113 -0.0355  0.1759   804.4704  0.085684 -418.800718 -418.794460 -418.793516 -418.831148  23.695 -1218.763668 -1225.501859 -1232.020423 -1137.006775
23814    gdb_23815                  FC1=CNN=NC1=N       3.38578    2.368280    1.393530   5.0804   59.20 -0.2302 -0.0592  0.1710   776.2412  0.072967 -434.825781 -434.819548 -434.818604 -434.856393  23.074 -1085.886754 -1091.751453 -1097.677021 -1010.621442
23815    gdb_23816                  FC1=CON=CC1=N       3.37026    2.286920    1.362430   1.1002   58.62 -0.2455 -0.0661  0.1793   791.0759  0.072267 -438.642949 -438.636876 -438.635931 -438.673333  22.634 -1132.033139 -1137.998867 -1143.923807 -1056.984945
23816    gdb_23817                c1c(=O)c(con1)F       3.37132    2.299170    1.366950   2.3205   52.92 -0.2670 -0.0810  0.1860   773.9060  0.059838 -458.537149 -458.531185 -458.530241 -458.567477  21.793 -1077.913625 -1083.059199 -1088.391770 -1009.567855
23817    gdb_23818                  FC1=CON=NC1=N       3.33162    2.374450    1.386380   1.4673   55.97 -0.2564 -0.0917  0.1647   767.0525  0.058769 -454.677321 -454.671018 -454.670074 -454.708069  22.923 -1004.997707 -1009.929927 -1015.262499  -936.555300
23818    gdb_23819                  FC1=CON=NC1=O       3.29605    1.016430    0.789500   1.9393   47.97 -0.2605 -0.0950  0.1655  1245.8379  0.041167 -474.648119 -474.638240 -474.637296 -474.688973  27.652  -998.944127 -1000.743823 -1005.483399  -943.580891
23819    gdb_23820                FC1=NC(=N)C=NN1       3.96371    2.005490    1.331700   3.2725   56.98 -0.2444 -0.0541  0.1902   806.2812  0.073928 -434.873960 -434.867819 -434.866875 -434.904545  22.547 -1116.119510 -1122.041940 -1127.967508 -1040.837256
23820    gdb_23821                FC1=NC(=N)C=NO1       4.03312    2.022200    1.346880   0.1064   53.06 -0.2809 -0.0775  0.2033   788.2409  0.060646 -454.721840 -454.715909 -454.714964 -454.752315  21.441 -1032.933780 -1038.099434 -1043.431378  -964.320063
23821    gdb_23822                FC1=NC(=N)N=NO1       2.43229    1.272220    0.861480   2.9314   46.92 -0.2970 -0.0523  0.2447  1159.9691  0.042091 -470.873097 -470.863294 -470.862350 -470.912945  27.736  -979.244737  -981.091496  -985.831072  -922.890036
23822    gdb_23823                FC1=NC(=N)NN=C1       3.95810    2.004670    1.330700   2.0856   57.23 -0.2381 -0.0807  0.1573   806.5183  0.074008 -434.875071 -434.869064 -434.868120 -434.905509  22.309 -1116.816673 -1122.823189 -1128.748756 -1041.442174
23823    gdb_23824                FC1=NC(=N)NN=N1       4.16138    2.033750    1.366110   1.2035   52.97 -0.2675 -0.1032  0.1642   777.4902  0.061837 -450.902794 -450.896949 -450.896005 -450.933129  21.238  -985.608934  -990.827926  -996.160497  -916.547176
23824    gdb_23825                FC1=NC(=N)ON=C1       3.99238    2.009680    1.336770   3.0208   53.38 -0.2720 -0.1043  0.1677   792.3119  0.059882 -454.713443 -454.707377 -454.706433 -454.744297  21.883 -1027.664587 -1032.745527 -1038.078099  -959.288696
23825    gdb_23826                FC1=NC(=N)ON=N1       4.18438    2.033160    1.368310   1.1866   49.62 -0.2958 -0.1308  0.1649   765.7073  0.047305 -470.744654 -470.738604 -470.737660 -470.775727  21.294  -898.645599  -902.847399  -907.586974  -836.784507
23826    gdb_23827                c1c(=O)nc(on1)F       4.06839    2.021850    1.350630   2.0836   47.53 -0.2857 -0.0952  0.1905   770.1361  0.048095 -474.613170 -474.607336 -474.606392 -474.643671  20.620  -977.013315  -981.351285  -986.090860  -915.153478
23827    gdb_23828                FC1=NC(=O)N=NO1       2.29466    1.332940    0.899120   1.2666   42.05 -0.3196 -0.0499  0.2697  1119.5129  0.031652 -490.781480 -490.772175 -490.771231 -490.820861  25.421  -934.025184  -935.295889  -939.442469  -884.115000
23828    gdb_23829             c1c(nc(=O)[nH]n1)F       4.00315    2.004350    1.335610   3.8054   51.67 -0.2745 -0.0908  0.1837   787.5502  0.061819 -454.776823 -454.771024 -454.770080 -454.807087  21.164 -1067.436107 -1072.684592 -1078.017164  -998.689986
23829    gdb_23830             c1(=O)[nH]nnc(n1)F       4.19693    2.036260    1.371050   2.3315   47.63 -0.2859 -0.1149  0.1710   758.7660  0.049502 -470.802514 -470.796833 -470.795888 -470.832762  20.214  -934.953269  -939.386621  -944.125569  -872.574482
23830    gdb_23831                c1c(nc(=O)on1)F       4.02515    2.018350    1.344280   4.1882   47.91 -0.3000 -0.1167  0.1833   772.2330  0.047833 -474.615870 -474.610000 -474.609056 -474.646444  20.824  -978.707590  -983.022969  -987.762544  -916.893560
23831    gdb_23832                c1(nc(=O)onn1)F       4.22229    2.044500    1.377490   2.0358   44.20 -0.3096 -0.1434  0.1662   745.0863  0.035271 -490.645791 -490.639942 -490.638997 -490.676498  20.219  -848.879115  -852.318492  -856.464444  -793.525919
23832    gdb_23833                  FC1=NC=NNC1=N       3.43740    2.437310    1.426110   0.7382   57.12 -0.2359 -0.0736  0.1623   762.8801  0.074264 -434.871231 -434.865255 -434.864311 -434.901515  22.275 -1114.407038 -1120.433007 -1126.358575 -1038.935903
23833    gdb_23834             c1nc(c(=O)[nH]n1)F       3.42417    2.460760    1.431800   2.4156   51.80 -0.2656 -0.0832  0.1824   746.5158  0.062127 -454.770829 -454.765048 -454.764104 -454.800972  21.117 -1063.674818 -1068.934599 -1074.267170  -994.852769
23834    gdb_23835                  FC1=NC=NOC1=N       3.43103    2.471200    1.436540   1.0485   53.37 -0.2732 -0.0961  0.1771   747.6879  0.060354 -454.713207 -454.707207 -454.706263 -454.743747  21.672 -1027.516495 -1032.638851 -1037.971422  -958.943566
23835    gdb_23836                c1nc(c(=O)on1)F       3.44873    2.488290    1.445410   2.5355   47.96 -0.2916 -0.1120  0.1796   730.1333  0.048221 -474.610059 -474.604238 -474.603294 -474.640387  20.712  -975.061135  -979.407262  -984.146838  -913.092738
23836    gdb_23837                   c1cc(nnc1O)F       5.91664    1.572740    1.242470   3.1384   55.30 -0.2534 -0.0625  0.1909   849.5927  0.072903 -438.712026 -438.706161 -438.705217 -438.742064  22.388 -1175.379578 -1181.475828 -1187.401395 -1100.114266
23837    gdb_23838                   c1cc(nnc1F)F       5.97474    1.535360    1.221470   4.2827   51.02 -0.2618 -0.0743  0.1875   833.4111  0.060107 -462.727007 -462.721363 -462.720419 -462.756990  21.078 -1088.220460 -1093.566837 -1098.899408 -1019.693340
23838    gdb_23839                FC1=NNC(=N)C=C1       5.71355    1.571440    1.232470   0.4342   61.43 -0.2172 -0.0641  0.1530   872.1823  0.085335 -418.814493 -418.808290 -418.807346 -418.844908  23.701 -1227.407604 -1234.180309 -1240.698872 -1145.641299
23839    gdb_23840                FC1=NNC(=N)C=N1       5.92339    1.626100    1.275850   1.2995   57.62 -0.2304 -0.0913  0.1391   836.0531  0.073679 -434.862871 -434.856829 -434.855885 -434.893296  22.534 -1109.161063 -1115.145616 -1121.071184 -1033.778407
23840    gdb_23841                FC1=NNC(=N)N=C1       5.88082    1.621530    1.271060   1.4828   57.51 -0.2303 -0.0910  0.1393   837.3761  0.073552 -434.862316 -434.856200 -434.855256 -434.892999  22.638 -1108.812796 -1114.750913 -1120.676481 -1033.592037
23841    gdb_23842               c1cc(n[nH]c1=O)F       5.77575    1.575520    1.237860   2.0179   55.77 -0.2447 -0.0755  0.1692   849.8046  0.073496 -438.720766 -438.714840 -438.713896 -438.750963  22.329 -1180.864006 -1186.921978 -1192.847546 -1105.698468
23842    gdb_23843             c1c(=O)[nH]nc(n1)F       5.97828    1.627180    1.279050   0.5370   51.95 -0.2609 -0.1006  0.1603   815.3785  0.061672 -454.765739 -454.759957 -454.759013 -454.795892  21.287 -1060.480797 -1065.739950 -1071.072522  -991.665023
23843    gdb_23844             c1c(n[nH]c(=O)n1)F       5.95655    1.620230    1.273760   2.7194   51.90 -0.2645 -0.1006  0.1639   817.4373  0.061467 -454.764147 -454.758298 -454.757354 -454.794478  21.411 -1059.481803 -1064.698913 -1070.031484  -990.777725
23844    gdb_23845                  FC1=NNC=CC1=N       3.37764    2.366130    1.391410   4.4329   62.23 -0.2143 -0.0340  0.1803   792.9890  0.085898 -418.812364 -418.806161 -418.805217 -418.842699  23.651 -1226.071637 -1232.844342 -1239.362905 -1144.255131
23845    gdb_23846                FC1=NOC(=N)C=C1       5.65607    1.610980    1.253850   2.5569   57.76 -0.2497 -0.0863  0.1634   848.3836  0.071773 -438.660349 -438.654200 -438.653255 -438.690890  22.919 -1142.951795 -1148.869833 -1154.794773 -1068.002120
23846    gdb_23847                FC1=NOC(=N)C=N1       5.85091    1.663610    1.295310   1.1044   53.59 -0.2700 -0.1110  0.1590   814.0431  0.060068 -454.707350 -454.701343 -454.700398 -454.737918  21.797 -1023.841174 -1028.959138 -1034.291082  -955.285816
23847    gdb_23848                FC1=NOC(=N)N=C1       5.82647    1.651250    1.286610   2.1297   53.75 -0.2688 -0.1124  0.1563   817.7977  0.059641 -454.701034 -454.694915 -454.693971 -454.732265  22.022 -1019.877828 -1024.925510 -1030.258081  -951.738508
23848    gdb_23849                  c1cc(=O)onc1F       5.73175    1.609450    1.256600   4.4018   52.05 -0.2790 -0.1008  0.1782   828.8818  0.059651 -458.559961 -458.554006 -458.553062 -458.590317  21.887 -1092.228360 -1097.379582 -1102.712153 -1023.900160
23849    gdb_23850                c1c(=O)onc(n1)F       5.93010    1.661090    1.297610   2.2243   48.11 -0.2879 -0.1279  0.1600   795.2733  0.047864 -474.603688 -474.597871 -474.596927 -474.634054  20.816  -971.063275  -975.411912  -980.151488  -909.118724
23850    gdb_23851                c1c(noc(=O)n1)F       5.91029    1.651640    1.290900   3.8771   48.10 -0.2963 -0.1267  0.1696   798.2134  0.047555 -474.601802 -474.595891 -474.594947 -474.632547  21.005  -969.879793  -974.169444  -978.909020  -908.173068
23851    gdb_23852                  FC1=NOC=CC1=N       3.40133    2.370370    1.396890   1.8221   57.70 -0.2514 -0.0629  0.1885   777.7929  0.072605 -438.653996 -438.648013 -438.647069 -438.684250  22.478 -1138.965231 -1144.987434 -1150.913002 -1063.835460
23852    gdb_23853                  c1conc(c1=O)F       3.38530    2.394880    1.402620   3.6649   52.30 -0.2685 -0.0775  0.1910   761.2083  0.060067 -458.545467 -458.539565 -458.538620 -458.575726  21.673 -1083.133245 -1088.317724 -1093.649668 -1014.744176
23853    gdb_23854                  FC1=NOC=NC1=N       3.40028    2.481560    1.434580   2.6336   53.25 -0.2781 -0.0716  0.2064   748.3416  0.060814 -454.712138 -454.706232 -454.705288 -454.742534  21.463 -1026.845687 -1032.027029 -1037.359601  -958.182398
23854    gdb_23855                c1nc(=O)c(no1)F       3.42094    2.495300    1.442850   2.9309   47.71 -0.2844 -0.0910  0.1934   730.6010  0.048327 -474.603125 -474.597320 -474.596376 -474.633506  20.648  -970.709987  -975.066155  -979.805730  -908.774849
23855    gdb_23856                  FC1=NON=CC1=N       3.42393    2.376790    1.402920   1.4443   54.65 -0.2779 -0.0913  0.1866   760.5596  0.059784 -454.663499 -454.657535 -454.656591 -454.693809  21.984  -996.324277 -1001.469223 -1006.801795  -927.607022
23856    gdb_23857                c1c(=O)c(non1)F       3.40871    2.398690    1.407930   1.1637   49.46 -0.2839 -0.1110  0.1729   744.6230  0.047236 -474.550503 -474.544632 -474.543688 -474.580801  21.166  -937.689209  -942.003961  -946.743536  -875.701987
23857    gdb_23858                  FC1=NON=NC1=N       3.38276    2.478080    1.430300   1.2014   51.51 -0.2919 -0.1098  0.1821   736.5686  0.046706 -470.693355 -470.687257 -470.686313 -470.724071  21.858  -866.455015  -870.626694  -875.366270  -804.369902
23858    gdb_23859                c1(=O)c(nonn1)F       3.39755    2.484430    1.435060   0.8374   46.19 -0.2891 -0.1306  0.1584   720.7683  0.033974 -490.580575 -490.574503 -490.573559 -490.611321  21.297  -807.955488  -811.254930  -815.401510  -752.626764
23859    gdb_23860                CC(=O)CC(F)(F)F       3.87022    1.315420    1.205000   3.9291   47.59 -0.2634 -0.0283  0.2351   986.1864  0.089305 -530.132772 -530.124436 -530.123491 -530.167412  28.236 -1269.795837 -1276.118618 -1283.229550 -1184.325974
23860    gdb_23861              C(C(=O)N)C(F)(F)F       3.72234    1.392590    1.255220   2.4865   44.00 -0.2621  0.0136  0.2757   920.1627  0.079913 -546.206985 -546.199222 -546.198278 -546.240045  27.412 -1167.760991 -1173.554154 -1180.072718 -1087.677037
23861    gdb_23862                 CC(C)CC(F)(F)F       3.38703    1.254750    1.131040   2.0521   57.35 -0.3335  0.0783  0.4117  1094.7261  0.137297 -495.392111 -495.383329 -495.382385 -495.426141  31.617 -1568.524006 -1578.121757 -1587.605300 -1456.185463
23862    gdb_23863                 CC(O)CC(F)(F)F       3.57301    1.273520    1.163830   2.9133   50.45 -0.2779  0.0610  0.3389  1037.7926  0.113536 -531.315969 -531.307397 -531.306453 -531.349591  30.515 -1384.410983 -1392.362777 -1400.660329 -1284.931354
23863    gdb_23864                 CN(C)CC(F)(F)F       3.47606    1.311960    1.181050   2.3904   54.73 -0.2260  0.0753  0.3012  1044.8820  0.125782 -511.417726 -511.409076 -511.408132 -511.451642  30.490 -1435.993478 -1444.784879 -1453.675427 -1329.960772
23864    gdb_23865               CC(C)(C)C(F)(F)F       2.51472    1.788290    1.788200   2.0279   56.64 -0.3370  0.0811  0.4180   875.4424  0.136390 -495.395501 -495.386615 -495.385671 -495.428440  32.893 -1570.651262 -1580.183751 -1589.667295 -1457.628106
23865    gdb_23866             C(C(F)(F)F)(F)(F)F       2.83161    1.845430    1.845320   0.0000   27.49 -0.3848  0.0954  0.4802   705.3348  0.029437 -675.265273 -675.258505 -675.257561 -675.297105  23.119  -790.252832  -793.115528  -797.262107  -736.197951
23866    gdb_23867               CC(C)(C(F)(F)F)N       2.55670    1.806450    1.787810   0.8990   53.21 -0.2555  0.0766  0.3321   852.5273  0.125618 -511.441709 -511.432971 -511.432027 -511.474486  32.393 -1451.043026 -1459.779207 -1468.669754 -1344.295588
23867    gdb_23868               CC(C)(C(F)(F)F)O       2.59223    1.829150    1.804550   3.0964   50.01 -0.2853  0.0583  0.3436   833.7344  0.112210 -531.318565 -531.309702 -531.308758 -531.351696  31.994 -1386.039997 -1393.809186 -1402.106737 -1286.252260
23868    gdb_23869                CC(C#C)C(F)(F)F       2.94785    1.736590    1.386710   1.8383   52.20 -0.2788  0.0373  0.3162   884.9126  0.089897 -492.945028 -492.936895 -492.935951 -492.977842  29.079 -1288.660640 -1295.111433 -1302.222992 -1202.300969
23869    gdb_23870                CC(C#N)C(F)(F)F       2.96046    1.752400    1.398450   3.4950   47.56 -0.3407  0.0145  0.3552   860.2876  0.079501 -509.049881 -509.042070 -509.041126 -509.082585  27.092 -1205.852670 -1211.616340 -1218.134904 -1125.801347
23870    gdb_23871                NC(C#C)C(F)(F)F       2.98510    1.751860    1.401830   0.6619   48.58 -0.2659  0.0274  0.2934   859.7058  0.079151 -508.985782 -508.977821 -508.976877 -509.018364  28.515 -1165.629970 -1171.299514 -1177.818078 -1085.502091
23871    gdb_23872                NC(C#N)C(F)(F)F       2.99681    1.767010    1.413110   3.5219   44.00 -0.2900  0.0041  0.2941   835.8920  0.068680 -525.089355 -525.081705 -525.080761 -525.121823  26.601 -1082.018789 -1086.994308 -1092.919875 -1008.196747
23872    gdb_23873                OC(C#C)C(F)(F)F       3.04852    1.748230    1.411290   1.7209   45.21 -0.2895  0.0130  0.3025   841.7778  0.066377 -528.863071 -528.855230 -528.854286 -528.895650  27.695 -1100.898652 -1105.754944 -1111.680512 -1027.506454
23873    gdb_23874                OC(C#N)C(F)(F)F       3.06645    1.762730    1.422960   2.0789   40.76 -0.3327 -0.0105  0.3222   817.7646  0.055896 -544.965185 -544.957689 -544.956745 -544.997590  25.742 -1016.371935 -1020.555537 -1025.888109  -949.247925
23874    gdb_23875               C#CC(=O)C(F)(F)F       3.21438    1.750720    1.416810   2.8436   43.95 -0.2995 -0.0950  0.2045   816.1787  0.042811 -527.669235 -527.661803 -527.660859 -527.702214  25.110  -979.607437  -982.943275  -987.682851  -919.837205
23875    gdb_23876             C(#N)C(=O)C(F)(F)F       3.23748    1.756380    1.425100   1.2972   39.07 -0.3347 -0.1289  0.2058   794.6873  0.032052 -543.763269 -543.756090 -543.755146 -543.796150  23.438  -890.010447  -892.615865  -896.762444  -836.556093
23876    gdb_23877             C(=O)C(=O)C(F)(F)F       3.56581    1.514600    1.308950   2.0609   38.13 -0.2807 -0.1283  0.1524   856.9932  0.042392 -564.836135 -564.828582 -564.827637 -564.869553  24.434  -947.662837  -950.922119  -955.661066  -887.912057
23877    gdb_23878                OC(C=O)C(F)(F)F       3.37544    1.604650    1.386140   1.8053   40.70 -0.2990 -0.0617  0.2373   844.2647  0.066602 -566.046119 -566.038572 -566.037627 -566.078624  26.135 -1079.087067 -1084.127219 -1090.052159 -1005.392410
23878    gdb_23879                CC(C=O)C(F)(F)F       3.01113    1.582350    1.317940   1.9131   47.54 -0.2686 -0.0414  0.2272   910.1644  0.089749 -530.122663 -530.114458 -530.113514 -530.156174  28.080 -1263.452348 -1269.857333 -1276.968892 -1177.274027
23879    gdb_23880                CN=C(C(F)(F)F)N       3.44931    1.494540    1.287100   3.6707   49.62 -0.2527  0.0029  0.2556   940.4824  0.090891 -526.287383 -526.279059 -526.278115 -526.320888  29.186 -1205.940521 -1212.270204 -1219.381764 -1119.398245
23880    gdb_23881              C(C(=O)C(F)(F)F)O       3.54769    1.414040    1.240230   3.5023   40.99 -0.2799 -0.0516  0.2283   922.4261  0.065931 -566.036060 -566.027890 -566.026945 -566.071016  26.997 -1072.774954 -1077.424168 -1083.349108 -1000.618321
23881    gdb_23882                CCC(=O)C(F)(F)F       3.50462    1.399840    1.233430   2.4519   47.54 -0.2773 -0.0492  0.2282   976.6195  0.089678 -530.123843 -530.115485 -530.114541 -530.158279  28.219 -1264.192809 -1270.501785 -1277.613344 -1178.594934
23882    gdb_23883                CNC(=N)C(F)(F)F       3.48881    1.477960    1.279590   2.0278   49.04 -0.2438  0.0054  0.2492   942.1021  0.091821 -526.290798 -526.282555 -526.281610 -526.324295  28.416 -1208.083464 -1214.463976 -1221.574908 -1121.536168
23883    gdb_23884                COC(=O)C(F)(F)F       3.60003    1.521850    1.329430   2.6833   41.10 -0.3025 -0.0261  0.2764   891.8767  0.066905 -566.062177 -566.054193 -566.053249 -566.096295  26.053 -1089.163606 -1093.929537 -1099.855105 -1016.481121
23884    gdb_23885                 NC(CO)C(F)(F)F       3.29525    1.417370    1.235030   3.1473   46.73 -0.2519  0.0585  0.3104   959.7904  0.103120 -547.355022 -547.346524 -547.345580 -547.388302  29.963 -1260.312921 -1267.421970 -1275.126526 -1166.996058
23885    gdb_23886                 OCC(O)C(F)(F)F       2.66969    1.787610    1.365000   1.1860   43.07 -0.2740  0.0573  0.3313   880.3893  0.090655 -567.234782 -567.226629 -567.225685 -567.267724  28.989 -1197.132177 -1203.569165 -1210.680724 -1110.340780
23886    gdb_23887                 CC(CO)C(F)(F)F       3.17062    1.413360    1.221340   2.0268   50.10 -0.2792  0.0663  0.3455   985.8488  0.113783 -531.312959 -531.304253 -531.303309 -531.346637  30.547 -1382.522181 -1390.389889 -1398.687441 -1283.077692
23887    gdb_23888                 CCC(C)C(F)(F)F       3.08562    1.401910    1.208360   2.1065   57.01 -0.3360  0.0818  0.4177  1044.9058  0.137359 -495.392319 -495.383432 -495.382488 -495.426172  31.754 -1568.654528 -1578.186390 -1587.669934 -1456.204916
23888    gdb_23889                 CCC(N)C(F)(F)F       3.16448    1.403130    1.220220   0.9193   53.59 -0.2572  0.0788  0.3360  1020.4129  0.126621 -511.437536 -511.428809 -511.427865 -511.471093  31.242 -1448.424431 -1457.167514 -1466.058062 -1342.166450
23889    gdb_23890                 CCC(O)C(F)(F)F       3.26476    1.406230    1.230020   1.7687   50.22 -0.2903  0.0696  0.3599   999.7396  0.113789 -531.315374 -531.306787 -531.305843 -531.348852  30.454 -1384.037615 -1391.979997 -1400.277548 -1284.467625
23890    gdb_23891                 CNC(C)C(F)(F)F       3.06750    1.473230    1.258230   2.6062   53.97 -0.2322  0.0767  0.3089  1001.2531  0.125968 -511.426416 -511.417621 -511.416677 -511.460099  31.147 -1441.446531 -1450.146944 -1459.037491 -1335.267616
23891    gdb_23892                 COC(C)C(F)(F)F       2.69064    1.779420    1.377880   1.9443   50.84 -0.2707  0.0813  0.3520   921.6580  0.113313 -531.304411 -531.295729 -531.294785 -531.338148  30.178 -1377.158234 -1385.041002 -1393.338554 -1277.750769
23892    gdb_23893                  CC#CCC(F)(F)F       4.81088    0.969240    0.951020   2.1741   55.07 -0.2606  0.0428  0.3034  1213.0478  0.090145 -492.955478 -492.946898 -492.945954 -492.991414  28.546 -1295.218109 -1301.388405 -1308.499965 -1210.817521
23893    gdb_23894                 C#CC#CC(F)(F)F       5.68867    0.891040    0.891030   2.5912   56.01 -0.2826 -0.0517  0.2309  1199.3664  0.043048 -490.503111 -490.495639 -490.494694 -490.535664  25.863 -1012.038985 -1015.350350 -1020.089298  -952.257458
23894    gdb_23895               C(#CC(F)(F)F)C#N       5.68654    0.888820    0.888810   1.7366   49.25 -0.3307 -0.0819  0.2488  1172.2076  0.033003 -506.597032 -506.590006 -506.589062 -506.629335  23.497  -922.371087  -925.073140  -929.219720  -868.810056
23895    gdb_23896               C(=O)C#CC(F)(F)F       5.16736    0.878400    0.865160   1.7250   46.69 -0.2961 -0.0972  0.1990  1215.5933  0.043102 -527.665598 -527.657917 -527.656973 -527.700447  24.512  -977.325187  -980.504775  -985.244351  -918.728397
23896    gdb_23897                  C#CCCC(F)(F)F       4.87526    0.967260    0.951680   1.4388   52.52 -0.2732  0.0455  0.3188  1170.0788  0.090254 -492.946832 -492.938726 -492.937782 -492.980379  28.463 -1289.792666 -1296.260402 -1303.371961 -1203.892959
23897    gdb_23898                C(CC(F)(F)F)C#N       4.90238    0.968080    0.953560   1.9530   47.82 -0.3356  0.0229  0.3585  1139.3886  0.079986 -509.053422 -509.045691 -509.044747 -509.086772  26.364 -1208.074679 -1213.888550 -1220.407114 -1128.428727
23898    gdb_23899                C(CC(F)(F)F)C=O       4.80298    0.909090    0.904700   1.4635   48.18 -0.2655 -0.0353  0.2302  1208.2135  0.090114 -530.123573 -530.115474 -530.114529 -530.157746  27.265 -1264.023382 -1270.494882 -1277.605814 -1178.260472
23899    gdb_23900                C(C(F)(F)F)NC=O       4.08655    1.225980    1.159790   3.1476   44.97 -0.2693  0.0135  0.2828   983.6804  0.080149 -546.193927 -546.186195 -546.185251 -546.227408  26.304 -1159.566979 -1165.379594 -1171.898158 -1079.747206
23900    gdb_23901                  FC(F)(F)COC=N       4.44808    1.176760    1.149550   3.0951   46.14 -0.2809  0.0094  0.2903  1003.4471  0.079516 -546.158059 -546.150343 -546.149399 -546.191361  26.208 -1137.059486 -1142.882142 -1149.400705 -1057.127389
23901    gdb_23902                C(C(F)(F)F)OC=O       4.53981    1.157950    1.136250   3.3312   41.70 -0.2971 -0.0116  0.2855   988.9533  0.067219 -566.060538 -566.052982 -566.052038 -566.093713  25.231 -1088.135119 -1093.169624 -1099.095191 -1014.860893
23902    gdb_23903                C(C#CC(F)(F)F)O       4.76814    0.855620    0.835550   3.8806   48.37 -0.2834 -0.0077  0.2757  1295.8205  0.066669 -528.855740 -528.847473 -528.846529 -528.890587  27.172 -1096.298384 -1100.887357 -1106.812924 -1024.329376
23903    gdb_23904                  CCC#CC(F)(F)F       4.55804    0.873210    0.849960   3.3213   55.53 -0.2890  0.0132  0.3022  1340.0730  0.090510 -492.943469 -492.935081 -492.934137 -492.978068  28.378 -1287.682353 -1293.973131 -1301.084691 -1202.442786
23904    gdb_23905                 C(CC(F)(F)F)CO       4.67338    0.857900    0.843800   3.1045   50.74 -0.2747  0.0699  0.3446  1315.2539  0.114243 -531.311262 -531.302619 -531.301675 -531.345626  29.744 -1381.457298 -1389.364539 -1397.662091 -1282.443281
23905    gdb_23906                   CCCCC(F)(F)F       4.55482    0.859040    0.845280   2.2105   57.81 -0.3339  0.0832  0.4170  1382.3428  0.137765 -495.391977 -495.383147 -495.382203 -495.426375  31.009 -1568.439920 -1578.007550 -1587.491093 -1456.332300
23906    gdb_23907                   CCNCC(F)(F)F       4.22440    1.038460    1.020950   2.7148   54.73 -0.2367  0.0714  0.3081  1184.6442  0.126529 -511.426036 -511.417360 -511.416415 -511.460379  30.328 -1441.208078 -1449.983164 -1458.873084 -1335.443318
23907    gdb_23908                   CCOCC(F)(F)F       4.58853    0.965700    0.944250   2.8113   51.84 -0.2742  0.0743  0.3485  1239.3326  0.113487 -531.303127 -531.294457 -531.293513 -531.337752  29.387 -1376.352513 -1384.242811 -1392.540362 -1277.502275
23908    gdb_23909                   COCCC(F)(F)F       4.75542    0.901290    0.888780   1.9432   51.37 -0.2657  0.0830  0.3487  1283.8739  0.113850 -531.303230 -531.294587 -531.293643 -531.337684  29.280 -1376.417146 -1384.324387 -1392.621939 -1277.459604
23909    gdb_23910               CC1(CC1)C(F)(F)F       2.84660    1.918450    1.635030   2.1259   53.66 -0.2988  0.0915  0.3903   836.8148  0.114662 -494.172009 -494.164240 -494.163296 -494.204231  28.848 -1430.750640 -1439.206952 -1447.504503 -1330.648522
23910    gdb_23911               CC1(CN1)C(F)(F)F       2.90187    1.928700    1.643460   3.1179   50.32 -0.2644  0.0685  0.3329   817.3624  0.103344 -510.209955 -510.202341 -510.201397 -510.242061  27.928 -1305.957926 -1313.622321 -1321.326876 -1212.160390
23911    gdb_23912               CC1(CO1)C(F)(F)F       2.93010    1.949090    1.651540   2.3378   46.77 -0.2884  0.0756  0.3640   799.4410  0.090405 -530.091226 -530.083646 -530.082702 -530.123438  27.271 -1243.725348 -1250.522526 -1257.634085 -1156.731893
23912    gdb_23913               C1CC1(C(F)(F)F)N       2.90567    1.915700    1.650190   1.0427   50.18 -0.2600  0.0870  0.3469   813.6506  0.103886 -510.217337 -510.209776 -510.208832 -510.249259  28.342 -1310.590197 -1318.287850 -1325.992405 -1216.677200
23913    gdb_23914               C1CC1(C(F)(F)F)O       2.95656    1.917070    1.660820   1.8080   46.82 -0.2793  0.0728  0.3521   796.3765  0.090871 -530.092821 -530.085375 -530.084430 -530.124690  27.639 -1244.726225 -1251.607489 -1258.718421 -1157.517534
23914    gdb_23915                 OC1CC1C(F)(F)F       3.37137    1.660700    1.467440   1.7678   46.87 -0.2586  0.0702  0.3287   844.9843  0.091490 -530.088964 -530.081637 -530.080693 -530.120898  27.085 -1242.305923 -1249.261860 -1256.373419 -1155.138020
23915    gdb_23916                 CC1CC1C(F)(F)F       3.25067    1.645470    1.444230   2.2090   54.00 -0.2964  0.0779  0.3743   894.1451  0.114996 -494.168657 -494.160880 -494.159936 -494.201229  28.436 -1428.647230 -1437.098521 -1445.396073 -1328.764740
23916    gdb_23917                 CC1NC1C(F)(F)F       3.35902    1.608690    1.428090   2.9560   50.86 -0.2694  0.0601  0.3295   887.4216  0.103556 -510.207599 -510.199893 -510.198949 -510.240359  27.615 -1304.479514 -1312.086178 -1319.790734 -1211.092370
23917    gdb_23918                 CC1OC1C(F)(F)F       3.42221    1.620020    1.446640   2.2977   47.28 -0.2883  0.0712  0.3595   866.2175  0.090720 -530.087946 -530.080345 -530.079401 -530.120645  26.876 -1241.667119 -1248.451118 -1255.562678 -1154.979260
23918    gdb_23919                 CN1CC1C(F)(F)F       3.35649    1.694120    1.494810   1.2894   51.00 -0.2458  0.0851  0.3309   854.6665  0.103190 -510.196408 -510.188808 -510.187864 -510.228640  27.464 -1297.457061 -1305.130241 -1312.834797 -1203.738592
23919    gdb_23920                 C1CC1CC(F)(F)F       4.16555    1.229020    1.191100   2.0686   53.89 -0.2927  0.0895  0.3822  1023.2247  0.115399 -494.167503 -494.159866 -494.158921 -494.200318  27.778 -1427.923085 -1436.462227 -1444.759151 -1328.193080
23920    gdb_23921                 FC(F)(F)CC1CN1       4.25455    1.256510    1.222780   2.6054   50.59 -0.2549  0.0725  0.3273   984.4440  0.104165 -510.206322 -510.198854 -510.197909 -510.238973  26.794 -1303.678185 -1311.434197 -1319.138125 -1210.222643
23921    gdb_23922                 FC(F)(F)CC1CO1       4.37059    1.230510    1.199540   3.0165   47.20 -0.2807  0.0830  0.3637   982.9869  0.091163 -530.087367 -530.079898 -530.078953 -530.120376  26.114 -1241.303791 -1248.170622 -1255.281554 -1154.810460
23922    gdb_23923                 C1CN1CC(F)(F)F       4.24376    1.289780    1.245410   2.6076   51.17 -0.2513  0.0793  0.3306   973.1120  0.103555 -510.197311 -510.189853 -510.188909 -510.229890  26.716 -1298.023702 -1305.785988 -1313.490544 -1204.522978
23923    gdb_23924               C1CC(C1)C(F)(F)F       3.71380    1.494650    1.359270   2.1985   53.65 -0.3185  0.0809  0.3994   921.4627  0.116107 -494.170733 -494.163382 -494.162438 -494.203105  26.845 -1429.949939 -1438.668549 -1446.966101 -1329.941947
23924    gdb_23925                 FC(F)(F)C1CCN1       3.61457    1.660540    1.526350   1.3451   49.89 -0.2395  0.0774  0.3169   840.5554  0.104952 -510.208554 -510.201404 -510.200460 -510.240575  25.999 -1305.078785 -1313.034345 -1320.738900 -1211.227912
23925    gdb_23926                 FC(F)(F)C1CCO1       3.71367    1.646690    1.503100   2.6748   46.49 -0.2692  0.0618  0.3309   834.0450  0.092242 -530.087513 -530.080383 -530.079439 -530.119770  25.087 -1241.395407 -1248.474964 -1255.586523 -1154.430190
23926    gdb_23927               C1C(CO1)C(F)(F)F       3.78971    1.554570    1.422840   1.5320   46.48 -0.2621  0.0670  0.3290   855.7697  0.092261 -530.085764 -530.078593 -530.077649 -530.118327  24.984 -1240.297894 -1247.351723 -1254.463282 -1153.524694
23927    gdb_23928               C#CC#Cc1ccc[nH]1       8.98088    0.682830    0.634580   2.0033  105.57 -0.2014 -0.0325  0.1688  1654.5021  0.101636 -362.403449 -362.395506 -362.394562 -362.436253  29.868 -1596.412389 -1603.872843 -1611.576771 -1501.117617
23928    gdb_23929                  C#CC#Cc1ccco1       9.25398    0.690140    0.642240   1.3640  101.16 -0.2147 -0.0475  0.1672  1623.3880  0.088869 -382.267912 -382.260206 -382.259261 -382.300611  28.518 -1523.632640 -1530.353261 -1537.463566 -1435.009544
23929    gdb_23930               C#CC#Cc1cnc[nH]1       9.53685    0.679030    0.633900   2.9193   99.01 -0.2173 -0.0432  0.1740  1631.2949  0.090256 -378.460638 -378.452897 -378.451953 -378.493360  28.501 -1483.694830 -1490.392861 -1497.503793 -1394.725976
23930    gdb_23931                  C#CC#Cc1cnco1       9.83410    0.686310    0.641540   1.0926   94.87 -0.2313 -0.0593  0.1720  1600.3396  0.077543 -398.326576 -398.319050 -398.318105 -398.359201  27.221 -1411.840657 -1417.785049 -1424.302358 -1329.548499
23931    gdb_23932               C#CC#Cc1[nH]ccn1       9.33527    0.694780    0.646650   3.6693   99.62 -0.2179 -0.0461  0.1718  1611.5405  0.090127 -378.457809 -378.450092 -378.449148 -378.490516  28.496 -1481.919607 -1488.632698 -1495.743630 -1392.941341
23932    gdb_23933                  C#CC#Cc1ncco1       9.61341    0.702530    0.654690   1.4980   94.98 -0.2343 -0.0634  0.1709  1580.2953  0.077407 -398.323045 -398.315536 -398.314592 -398.355647  27.232 -1409.624922 -1415.579983 -1422.097919 -1327.318332
23933    gdb_23934             c1cc([nH]c1)C#CC#N       8.95966    0.680510    0.632470   6.0337   96.81 -0.2268 -0.0562  0.1706  1622.4596  0.091713 -378.503940 -378.496447 -378.495503 -378.536589  27.337 -1510.867224 -1517.720878 -1524.831810 -1421.852563
23934    gdb_23935                c1cc(oc1)C#CC#N       9.24379    0.687390    0.639810   5.9886   92.11 -0.2419 -0.0716  0.1703  1592.3652  0.078899 -398.366814 -398.359547 -398.358603 -398.399343  26.046 -1437.090364 -1443.197281 -1449.715217 -1354.737965
23935    gdb_23936             c1c([nH]cn1)C#CC#N       9.51153    0.676530    0.631600   4.6110   90.34 -0.2447 -0.0677  0.1770  1599.8519  0.080266 -394.559721 -394.552418 -394.551474 -394.592282  26.029 -1397.266133 -1403.349832 -1409.867768 -1314.573624
23936    gdb_23937                c1c(ocn1)C#CC#N       9.82145    0.683440    0.638980   3.7511   85.83 -0.2612 -0.0842  0.1770  1569.8052  0.067507 -414.423927 -414.416828 -414.415884 -414.456381  24.804 -1324.325114 -1329.648273 -1335.573213 -1248.303026
23937    gdb_23938             c1cnc([nH]1)C#CC#N       9.31451    0.692180    0.644300   6.4407   91.15 -0.2438 -0.0709  0.1729  1580.4737  0.080108 -394.556410 -394.549131 -394.548187 -394.588937  26.049 -1395.188450 -1401.287210 -1407.805146 -1312.474607
23938    gdb_23939                c1coc(n1)C#CC#N       9.60790    0.699350    0.651900   5.4772   86.16 -0.2623 -0.0886  0.1737  1550.5251  0.067310 -414.419778 -414.412691 -414.411746 -414.452191  24.874 -1321.721579 -1327.052268 -1332.976581 -1245.673763
23939    gdb_23940               C#CC#Cc1cc[nH]c1       9.06553    0.669610    0.623550   3.7118  100.31 -0.2044 -0.0194  0.1850  1675.9153  0.101507 -362.401915 -362.393917 -362.392973 -362.434749  30.119 -1595.449790 -1602.875732 -1610.579660 -1500.173844
23940    gdb_23941               C#CC#Cc1c[nH]cn1       9.43737    0.681130    0.635280   4.6503   95.58 -0.2142 -0.0285  0.1858  1633.1010  0.090088 -378.458060 -378.450317 -378.449372 -378.490756  28.649 -1482.077112 -1488.773888 -1495.884192 -1393.091943
23941    gdb_23942                  C#CC#Cc1ccoc1       9.36875    0.666630    0.622350   0.8938   94.21 -0.2218 -0.0369  0.1850  1657.1637  0.088942 -382.266257 -382.258524 -382.257579 -382.298984  28.654 -1522.594113 -1529.297791 -1536.408096 -1433.988587
23942    gdb_23943                  C#CC#Cc1cocn1       9.75476    0.677690    0.633670   1.7598   89.74 -0.2320 -0.0465  0.1855  1615.3520  0.077493 -398.324124 -398.316599 -398.315655 -398.356732  27.333 -1410.302005 -1416.247025 -1422.764961 -1327.999179
23943    gdb_23944               c1c[nH]cc1C#CC#N       9.04169    0.667660    0.621750   8.1173   91.85 -0.2311 -0.0434  0.1877  1642.8205  0.091740 -378.503696 -378.496199 -378.495255 -378.536339  27.434 -1510.714112 -1517.565256 -1524.676188 -1421.695686
23944    gdb_23945             c1c(nc[nH]1)C#CC#N       9.41681    0.678840    0.633200   8.6804   87.07 -0.2431 -0.0532  0.1899  1600.9586  0.080163 -394.558643 -394.551357 -394.550413 -394.591165  26.111 -1396.589678 -1402.684045 -1409.201981 -1313.872697
23945    gdb_23946                  c1cocc1C#CC#N       9.34345    0.664440    0.620330   5.3584   85.80 -0.2496 -0.0615  0.1881  1624.8680  0.079000 -398.366148 -398.358863 -398.357919 -398.398707  26.145 -1436.672443 -1442.768065 -1449.286001 -1354.338870
23946    gdb_23947                c1c(nco1)C#CC#N       9.73386    0.675140    0.631350   5.6681   81.23 -0.2631 -0.0716  0.1915  1584.0383  0.067459 -414.422718 -414.415622 -414.414678 -414.455158  24.908 -1323.566456 -1328.891497 -1334.816437 -1247.535583
23947    gdb_23948               C#Cc1cc[nH]c1C#C       1.95830    1.907620    0.966310   2.4438   89.42 -0.2036 -0.0207  0.1830  1140.2277  0.100472 -362.392463 -362.384384 -362.383440 -362.424910  31.062 -1589.518575 -1596.893688 -1604.597616 -1493.999783
23948    gdb_23949             C#Cc1c(cc[nH]1)C#N       1.95548    1.934160    0.972380   6.1477   82.92 -0.2281 -0.0410  0.1870  1112.5305  0.090587 -378.499062 -378.491448 -378.490504 -378.531302  28.545 -1507.806236 -1514.583960 -1521.694892 -1418.534923
23949    gdb_23950                  C#Cc1ccoc1C#C       2.00327    1.899510    0.975000   0.6213   85.20 -0.2177 -0.0407  0.1771  1118.4459  0.087789 -382.256279 -382.248460 -382.247516 -382.288609  29.632 -1516.332828 -1522.982541 -1530.093473 -1427.478181
23950    gdb_23951                C#Cc1c(cco1)C#N       2.00073    1.925530    0.981200   3.7714   78.92 -0.2431 -0.0624  0.1807  1090.8732  0.077753 -398.360514 -398.353119 -398.352175 -398.392655  27.262 -1433.137057 -1439.163654 -1445.681590 -1350.541185
23951    gdb_23952             C#Cc1c(nc[nH]1)C#C       2.00376    1.915250    0.979250   3.6064   84.66 -0.2157 -0.0319  0.1837  1112.4429  0.089100 -378.448562 -378.440737 -378.439793 -378.480877  29.586 -1476.117031 -1482.762351 -1489.873283 -1386.892781
23952    gdb_23953             C#Cc1c(nc[nH]1)C#N       2.01487    1.929360    0.985590   7.0966   78.08 -0.2441 -0.0535  0.1907  1085.1142  0.079022 -394.552985 -394.545588 -394.544643 -394.585104  27.229 -1393.039232 -1399.063946 -1405.581254 -1310.069365
23953    gdb_23954                C#Cc1c(ocn1)C#C       2.05332    1.897630    0.986200   1.4796   80.68 -0.2312 -0.0527  0.1785  1092.7934  0.076465 -398.314247 -398.306656 -398.305712 -398.346466  28.226 -1404.104098 -1410.007703 -1416.525639 -1321.557172
23954    gdb_23955                C#Cc1c(nco1)C#N       2.05704    1.917880    0.992510   4.5951   74.28 -0.2606 -0.0756  0.1850  1065.6637  0.066263 -414.416181 -414.408985 -414.408041 -414.448217  25.995 -1319.464429 -1324.726720 -1330.651660 -1243.180043
23955    gdb_23956               C#Cc1cc[nH]c1C#N       1.98374    1.904810    0.971740   4.4902   82.75 -0.2315 -0.0428  0.1887  1113.5401  0.090511 -378.496395 -378.488762 -378.487818 -378.528651  28.607 -1506.132669 -1512.898471 -1520.009403 -1416.871396
23956    gdb_23957             C#Cc1c([nH]cn1)C#N       2.01640    1.924230    0.984620   3.4804   78.14 -0.2436 -0.0551  0.1885  1086.0024  0.078992 -394.550915 -394.543503 -394.542559 -394.583058  27.248 -1391.740288 -1397.755590 -1404.273526 -1308.785481
23957    gdb_23958                  C#Cc1ccoc1C#N       2.02597    1.900410    0.980590   4.5884   78.40 -0.2482 -0.0643  0.1839  1092.1420  0.077716 -398.357576 -398.350174 -398.349229 -398.389729  27.284 -1431.293436 -1437.315640 -1443.832948 -1348.705094
23958    gdb_23959                C#Cc1c(ocn1)C#N       2.06663    1.906120    0.991570   2.6065   74.00 -0.2618 -0.0774  0.1844  1066.8340  0.066237 -414.413751 -414.406543 -414.405599 -414.445809  26.010 -1317.939582 -1323.194343 -1329.119283 -1241.669001
23959    gdb_23960             c1c[nH]c(c1C#N)C#N       1.98690    1.914740    0.975080   7.3590   76.39 -0.2597 -0.0650  0.1947  1089.0739  0.080395 -394.599725 -394.592502 -394.591558 -394.631786  26.322 -1422.369003 -1428.502903 -1435.020839 -1339.362740
23960    gdb_23961                c1coc(c1C#N)C#N       2.03000    1.909770    0.984020   5.9682   72.24 -0.2770 -0.0880  0.1890  1067.8721  0.067450 -414.458193 -414.451162 -414.450218 -414.490163  25.152 -1345.827337 -1351.193167 -1357.118107 -1269.501535
23961    gdb_23962           c1[nH]c(c(n1)C#N)C#N       2.03888    1.916870    0.987990   7.0888   71.71 -0.2768 -0.0786  0.1982  1062.1287  0.068714 -410.651788 -410.644757 -410.643812 -410.683741  25.098 -1306.434832 -1311.800034 -1317.724347 -1229.738172
23962    gdb_23963              c1nc(c(o1)C#N)C#N       2.08322    1.905580    0.995220   4.9567   67.73 -0.2963 -0.1023  0.1940  1042.9018  0.055825 -430.511787 -430.504929 -430.503985 -430.543663  23.988 -1230.853883 -1235.439092 -1240.771036 -1160.846469
23963    gdb_23964                 C#Cc1ccn2c1CC2       3.46896    1.351990    0.985010   3.1066   87.70 -0.1988  0.0218  0.2206  1157.4628  0.125342 -363.586918 -363.579216 -363.578272 -363.619433  29.410 -1711.198218 -1720.587007 -1729.476927 -1602.351134
23964    gdb_23965               C#Cc1c2n(cn1)CC2       3.59135    1.361500    0.999790   4.7322   83.34 -0.2094  0.0114  0.2208  1129.5807  0.114095 -379.641638 -379.634244 -379.633300 -379.673680  28.012 -1596.931339 -1605.624221 -1613.921145 -1494.164817
23965    gdb_23966               c1cn2c(c1C#N)CC2       3.46604    1.360630    0.989370   6.6091   80.89 -0.2270  0.0006  0.2276  1128.0097  0.115524 -379.695711 -379.688497 -379.687553 -379.727846  26.940 -1630.862633 -1639.668467 -1647.965391 -1528.154470
23966    gdb_23967               c1nc(c2n1CC2)C#N       3.58924    1.369680    1.004050   7.8927   76.59 -0.2422 -0.0112  0.2309  1100.8863  0.104105 -395.748473 -395.741522 -395.740578 -395.780254  25.671 -1515.367092 -1523.448780 -1531.152708 -1418.814164
23967    gdb_23968             C#Cc1cc([nH]c1)C#C       6.21332    0.898220    0.784770   2.2582   92.29 -0.2062 -0.0090  0.1972  1363.0758  0.100481 -362.392513 -362.384412 -362.383468 -362.424962  31.070 -1589.549950 -1596.911259 -1604.615187 -1494.032413
23968    gdb_23969             C#Cc1cc(c[nH]1)C#N       6.24879    0.899260    0.786130   5.8021   84.92 -0.2298 -0.0263  0.2035  1332.0759  0.090567 -378.499420 -378.491782 -378.490838 -378.531652  28.581 -1508.030884 -1514.793548 -1521.904480 -1418.754551
23969    gdb_23970                C#Cc1cc(oc1)C#C       6.54685    0.901950    0.792730   0.2721   87.57 -0.2216 -0.0304  0.1912  1339.0697  0.087812 -382.255848 -382.248006 -382.247062 -382.288176  29.631 -1516.062372 -1522.697652 -1529.808584 -1427.206470
23970    gdb_23971                C#Cc1cc(co1)C#N       6.59683    0.902440    0.793840   3.8197   80.61 -0.2450 -0.0498  0.1952  1308.7852  0.077727 -398.360359 -398.352933 -398.351988 -398.392494  27.310 -1433.039793 -1439.046937 -1445.564245 -1350.440156
23971    gdb_23972             C#Cc1cc([nH]c1)C#N       6.20138    0.900280    0.786150   3.9071   84.91 -0.2314 -0.0321  0.1994  1332.6539  0.090477 -378.496683 -378.489024 -378.488080 -378.528932  28.655 -1506.313392 -1513.062878 -1520.173810 -1417.047726
23972    gdb_23973             C#Cc1c[nH]c(n1)C#N       5.93458    0.949640    0.818650   5.3473   80.63 -0.2421 -0.0484  0.1937  1276.0306  0.078671 -394.547656 -394.540220 -394.539276 -394.579747  27.426 -1389.695237 -1395.695478 -1402.213414 -1306.707799
23973    gdb_23974                C#Cc1cc(oc1)C#N       6.52360    0.904080    0.794030   4.2601   80.21 -0.2492 -0.0546  0.1946  1309.4660  0.077687 -398.357365 -398.349934 -398.348989 -398.389503  27.334 -1431.161031 -1437.165037 -1443.682346 -1348.563277
23974    gdb_23975                C#Cc1coc(n1)C#N       6.22076    0.953060    0.826450   4.6532   75.89 -0.2612 -0.0725  0.1887  1253.8111  0.065879 -414.409029 -414.401780 -414.400836 -414.441034  26.233 -1314.976485 -1320.205517 -1326.130457 -1238.672646
23975    gdb_23976             C#Cc1c[nH]c(n1)C#C       5.92711    0.948040    0.817310   3.9772   87.59 -0.2177 -0.0233  0.1944  1305.0166  0.088882 -378.446192 -378.438356 -378.437412 -378.478469  29.669 -1474.629835 -1481.268252 -1488.379184 -1385.381740
23976    gdb_23977             C#Cc1[nH]cc(n1)C#N       5.96497    0.948860    0.818640   7.2047   80.24 -0.2462 -0.0412  0.2050  1275.3520  0.078825 -394.551123 -394.543716 -394.542772 -394.583198  27.304 -1391.870810 -1397.889249 -1404.407185 -1308.873332
23977    gdb_23978                C#Cc1coc(n1)C#C       6.22808    0.951370    0.825300   1.5470   82.76 -0.2357 -0.0459  0.1899  1281.8039  0.076234 -398.310765 -398.303149 -398.302204 -398.342949  28.335 -1401.919112 -1407.807029 -1414.324337 -1319.350223
23978    gdb_23979                C#Cc1nc(co1)C#N       6.27912    0.951600    0.826370   4.8953   75.83 -0.2650 -0.0655  0.1995  1252.8157  0.066029 -414.413207 -414.405983 -414.405039 -414.445206  26.108 -1317.598218 -1322.842938 -1328.767878 -1241.290613
23979    gdb_23980             c1c(c[nH]c1C#N)C#N       6.23922    0.900950    0.787270   3.8967   77.81 -0.2608 -0.0502  0.2106  1302.4141  0.080405 -394.601518 -394.594278 -394.593334 -394.633568  26.326 -1423.494126 -1429.617359 -1436.135295 -1340.480961
23980    gdb_23981                c1c(coc1C#N)C#N       6.57759    0.904100    0.794850   1.5123   73.45 -0.2787 -0.0746  0.2042  1280.0164  0.067466 -414.459614 -414.452563 -414.451619 -414.491570  25.152 -1346.719028 -1352.072307 -1357.997247 -1270.384440
23981    gdb_23982              c1c(nc(o1)C#N)C#N       6.28036    0.952630    0.827160   3.6590   69.10 -0.2971 -0.0931  0.2040  1225.7175  0.055568 -430.508904 -430.502020 -430.501076 -430.540729  24.125 -1229.044775 -1233.613668 -1238.945612 -1159.005358
23982    gdb_23983               C#Cc1cc2n(c1)CC2       6.45666    1.019980    0.890790   3.3225   89.24 -0.1976  0.0182  0.2158  1262.9822  0.125339 -363.586759 -363.579062 -363.578117 -363.619109  29.410 -1711.098444 -1720.490371 -1729.379663 -1602.147821
23983    gdb_23984               C#Cc1cn2c(n1)CC2       6.62003    1.051070    0.917650   4.4954   84.53 -0.2090  0.0064  0.2154  1220.0007  0.113783 -379.642877 -379.635370 -379.634426 -379.675164  28.198 -1597.708823 -1606.330796 -1614.627720 -1495.096041
23984    gdb_23985               c1c(cn2c1CC2)C#N       6.43911    1.023580    0.893210   7.1288   82.04 -0.2264 -0.0034  0.2230  1231.4312  0.115488 -379.695487 -379.688277 -379.687333 -379.727454  26.964 -1630.722071 -1639.530415 -1647.827339 -1527.908486
23985    gdb_23986               c1c(nc2n1CC2)C#N       6.61037    1.054280    0.919920   8.1079   77.40 -0.2418 -0.0167  0.2251  1189.6582  0.103807 -395.749413 -395.742375 -395.741431 -395.781290  25.849 -1515.956950 -1523.984045 -1531.687973 -1419.464264
23986    gdb_23987             C#Cc1ccc([nH]1)C#C       5.13991    0.959930    0.808860   1.1455   96.32 -0.2014 -0.0260  0.1754  1328.3231  0.100442 -362.394305 -362.386215 -362.385271 -362.426774  30.995 -1590.674447 -1598.042657 -1605.746585 -1495.169459
23987    gdb_23988             C#Cc1ccc([nH]1)C#N       5.18017    0.960550    0.810300   3.9250   88.21 -0.2283 -0.0474  0.1809  1298.6251  0.090454 -378.498302 -378.490662 -378.489718 -378.530564  28.565 -1507.329329 -1514.090738 -1521.201670 -1418.071821
23988    gdb_23989                C#Cc1ccc(o1)C#C       5.00398    0.998920    0.832690   0.9283   92.62 -0.2141 -0.0443  0.1697  1285.9276  0.087698 -382.257674 -382.249856 -382.248912 -382.289992  29.564 -1517.208203 -1523.858543 -1530.969475 -1428.346026
23989    gdb_23990                C#Cc1ccc(o1)C#N       5.04652    0.999230    0.834080   4.6561   84.55 -0.2422 -0.0670  0.1751  1257.3406  0.077588 -398.359196 -398.351794 -398.350850 -398.391320  27.253 -1432.310000 -1438.332204 -1444.850140 -1349.703461
23990    gdb_23991             C#Cc1cnc([nH]1)C#C       5.60067    0.959900    0.819460   3.1691   90.77 -0.2177 -0.0378  0.1799  1299.5287  0.089071 -378.448891 -378.441054 -378.440110 -378.481221  29.523 -1476.323482 -1482.961272 -1490.072204 -1387.108645
23991    gdb_23992             C#Cc1cnc([nH]1)C#N       5.61702    0.961680    0.821100   5.1968   83.22 -0.2444 -0.0610  0.1834  1270.2722  0.078857 -394.550200 -394.542770 -394.541826 -394.582330  27.282 -1391.291619 -1397.295626 -1403.813562 -1308.328655
23992    gdb_23993                C#Cc1cnc(o1)C#C       5.41736    0.999500    0.843820   1.2919   87.04 -0.2324 -0.0580  0.1744  1257.1461  0.076374 -398.313286 -398.305692 -398.304747 -398.345483  28.167 -1403.501062 -1409.402784 -1415.920093 -1320.940330
23993    gdb_23994                C#Cc1cnc(o1)C#N       5.44664    1.000360    0.845140   4.9309   79.61 -0.2599 -0.0828  0.1770  1229.4350  0.065995 -414.411594 -414.404366 -414.403421 -414.443611  26.086 -1316.586046 -1321.828256 -1327.752568 -1240.289736
23994    gdb_23995             C#Cc1[nH]c(cn1)C#N       5.63458    0.960730    0.820780   3.5919   82.82 -0.2466 -0.0597  0.1869  1270.1504  0.078961 -394.551374 -394.543954 -394.543010 -394.583515  27.198 -1392.028315 -1398.038596 -1404.556532 -1309.072253
23995    gdb_23996                C#Cc1ncc(o1)C#N       5.45738    0.999820    0.845010   3.2190   79.08 -0.2634 -0.0812  0.1822  1228.9859  0.066127 -414.413102 -414.405891 -414.404946 -414.445127  25.974 -1317.532329 -1322.785207 -1328.709519 -1241.241040
23996    gdb_23997             c1cc([nH]c1C#N)C#N       5.21956    0.960700    0.811360   1.6439   80.42 -0.2586 -0.0700  0.1887  1269.9293  0.080252 -394.599843 -394.592594 -394.591649 -394.631919  26.353 -1422.443049 -1428.560634 -1435.077942 -1339.446198
23997    gdb_23998                c1cc(oc1C#N)C#N       5.09476    0.998420    0.834820   4.0603   76.64 -0.2745 -0.0909  0.1836  1230.1235  0.067290 -414.457973 -414.450939 -414.449995 -414.489919  25.138 -1345.689285 -1351.053232 -1356.978172 -1269.348423
23998    gdb_23999              c1c(oc(n1)C#N)C#N       5.49179    0.999910    0.845890   2.1392   71.76 -0.2957 -0.1073  0.1883  1202.3718  0.055616 -430.508420 -430.501542 -430.500598 -430.540268  24.038 -1228.741061 -1233.313719 -1238.645663 -1158.716076
23999    gdb_24000                 C#Cc1ccc2n1CC2       3.33679    1.425210    1.011490   2.3491   89.13 -0.1938  0.0065  0.2004  1131.8193  0.125414 -363.587992 -363.580306 -363.579362 -363.620435  29.285 -1711.872162 -1721.270992 -1730.160912 -1602.979898
24000    gdb_24001                 C#Cc1cnc2n1CC2       3.51627    1.402660    1.015660   3.5366   83.70 -0.2111 -0.0047  0.2063  1112.8609  0.114064 -379.644952 -379.637466 -379.636522 -379.677303  28.008 -1599.010904 -1607.646055 -1615.942979 -1496.438283
24001    gdb_24002                 C#Cc1ncc2n1CC2       3.44944    1.435090    1.026690   4.2914   84.37 -0.2108 -0.0082  0.2026  1104.1014  0.114187 -379.641319 -379.633950 -379.633006 -379.673318  27.874 -1596.731163 -1605.439733 -1613.736657 -1493.937659
24002    gdb_24003               c1cc(n2c1CC2)C#N       3.34638    1.430050    1.014830   5.2975   82.16 -0.2238 -0.0154  0.2084  1104.5674  0.115519 -379.694458 -379.687233 -379.686289 -379.726640  26.855 -1630.076364 -1638.875295 -1647.172219 -1527.397694
24003    gdb_24004             c1c(n2c(n1)CC2)C#N       3.52217    1.408360    1.019150   4.8031   76.96 -0.2431 -0.0279  0.2152  1085.4360  0.104031 -395.749673 -395.742615 -395.741670 -395.781798  25.680 -1516.120102 -1524.134647 -1531.837948 -1419.783038
24004    gdb_24005             c1c2n(c(n1)C#N)CC2       3.45646    1.441200    1.030450   6.5939   77.70 -0.2408 -0.0319  0.2088  1077.1551  0.104048 -395.745250 -395.738288 -395.737344 -395.777031  25.649 -1513.344630 -1521.419416 -1529.123344 -1416.791703
24005    gdb_24006               C#Cc1c[nH]cc1C#C       1.99232    1.860790    0.962150   3.2265   86.35 -0.2139  0.0024  0.2162  1142.6509  0.100456 -362.390485 -362.382389 -362.381445 -362.422939  31.200 -1588.277362 -1595.641808 -1603.345736 -1492.762962
24006    gdb_24007               C#Cc1c[nH]cc1C#N       1.99510    1.876590    0.967020   6.4388   80.23 -0.2324 -0.0186  0.2138  1116.3586  0.090596 -378.497205 -378.489580 -378.488636 -378.529445  28.661 -1506.640951 -1513.411773 -1520.522705 -1417.369639
24007    gdb_24008                  C#Cc1cocc1C#C       1.98549    1.867790    0.962420   0.2382   80.81 -0.2302 -0.0161  0.2141  1126.6133  0.087907 -382.254135 -382.246302 -382.245358 -382.286502  29.711 -1514.987449 -1521.628376 -1528.739308 -1426.156020
24008    gdb_24009                  C#Cc1cocc1C#N       1.98935    1.882600    0.967250   3.8657   75.01 -0.2510 -0.0383  0.2127  1100.5991  0.077862 -398.358351 -398.350939 -398.349994 -398.390529  27.349 -1431.779755 -1437.795684 -1444.312992 -1349.207101
24009    gdb_24010           c1c(c(c[nH]1)C#N)C#N       1.96441    1.911250    0.968730   8.8486   74.12 -0.2634 -0.0399  0.2235  1093.6099  0.080511 -394.601004 -394.593791 -394.592847 -394.633053  26.345 -1423.171587 -1429.311762 -1435.829698 -1340.157794
24010    gdb_24011              c1c(c(co1)C#N)C#N       1.95545    1.919210    0.968580   5.9008   69.17 -0.2826 -0.0583  0.2243  1078.5114  0.067641 -414.459534 -414.452498 -414.451554 -414.491533  25.172 -1346.668827 -1352.031519 -1357.956459 -1270.361223
24011    gdb_24012               C#CC1CC2=CC=CN12       4.12241    1.245170    1.030940   1.7058   82.92 -0.2013  0.0197  0.2209  1135.8986  0.125248 -363.575288 -363.567741 -363.566797 -363.607767  29.043 -1703.900288 -1713.386342 -1722.276262 -1595.030614
24012    gdb_24013               C#CC1CC2=CN=CN12       4.12017    1.255600    1.046730   3.8020   78.51 -0.2202  0.0098  0.2301  1106.1531  0.114143 -379.631517 -379.624220 -379.623276 -379.663681  27.631 -1590.580320 -1599.334071 -1607.630995 -1487.890355
24013    gdb_24014               C#CC1CC2=NC=CN12       4.27238    1.247610    1.042480   3.4726   78.02 -0.2210  0.0111  0.2321  1108.5616  0.113849 -379.632891 -379.625521 -379.624577 -379.665307  27.811 -1591.442518 -1600.150460 -1608.447384 -1488.910685
24014    gdb_24015               N#CC1CC2=CC=CN12       4.19261    1.245910    1.030510   3.0328   77.54 -0.2176 -0.0019  0.2158  1109.8316  0.114936 -379.679595 -379.672420 -379.671476 -379.711849  26.970 -1620.749698 -1629.580005 -1637.876929 -1518.116208
24015    gdb_24016               N#CC1CC2=CN=CN12       4.16431    1.259650    1.049700   3.3962   73.27 -0.2370 -0.0124  0.2246  1078.8710  0.103746 -395.734482 -395.727539 -395.726595 -395.766464  25.618 -1506.587613 -1514.674322 -1522.378250 -1410.160815
24016    gdb_24017               N#CC1CC2=NC=CN12       4.36106    1.246830    1.040050   2.5445   72.75 -0.2381 -0.0108  0.2273  1083.5661  0.103468 -395.735938 -395.728939 -395.727994 -395.768075  25.785 -1507.501266 -1515.552834 -1523.256135 -1411.171732
24017    gdb_24018               C#CC1CN2C=CC=C12       4.13509    1.215810    1.026630   1.7411   82.97 -0.2040  0.0351  0.2391  1146.3668  0.125337 -363.575026 -363.567409 -363.566465 -363.607687  29.045 -1703.735881 -1713.178009 -1722.067929 -1594.980413
24018    gdb_24019               C#CC1CN2C=CN=C12       4.19931    1.243750    1.047910   3.6005   78.20 -0.2233  0.0262  0.2495  1112.1969  0.113993 -379.632036 -379.624619 -379.623675 -379.664493  27.777 -1590.905997 -1599.584447 -1607.881371 -1488.399892
24019    gdb_24020               C#CC1CN2C=NC=C12       4.23589    1.214460    1.030500   3.6679   78.41 -0.2233  0.0263  0.2496  1122.3434  0.114279 -379.631027 -379.623705 -379.622761 -379.663199  27.608 -1590.272841 -1599.010904 -1607.307828 -1487.587896
24020    gdb_24021               N#CC1CN2C=CC=C12       4.18297    1.219020    1.030180   3.9142   77.64 -0.2203  0.0140  0.2342  1117.9890  0.115138 -379.681461 -379.674231 -379.673286 -379.713911  26.884 -1621.920630 -1630.716423 -1639.012720 -1519.410132
24021    gdb_24022               N#CC1CN2C=CN=C12       4.26364    1.244480    1.050450   5.2336   72.93 -0.2397  0.0043  0.2440  1085.0731  0.103726 -395.736996 -395.729965 -395.729021 -395.769199  25.668 -1508.165171 -1516.196658 -1523.900586 -1411.877052
24022    gdb_24023               N#CC1CN2C=NC=C12       4.27199    1.219300    1.034740   4.1400   73.17 -0.2403  0.0050  0.2452  1093.6926  0.103994 -395.736288 -395.729338 -395.728394 -395.768269  25.507 -1507.720894 -1515.803210 -1523.507138 -1411.293469
24023    gdb_24024                   C#CCc1ccccc1       4.31709    1.041740    0.852760   0.4424   87.37 -0.2409 -0.0020  0.2389  1313.8933  0.137065 -347.589789 -347.581839 -347.580895 -347.623503  30.415 -1861.603967 -1871.726315 -1881.209231 -1747.131893
24024    gdb_24025                   C#CCc1ccncc1       4.54156    1.040950    0.851230   2.2913   82.60 -0.2522 -0.0228  0.2294  1288.8435  0.125501 -363.637868 -363.630043 -363.629099 -363.671713  29.284 -1743.169801 -1752.481407 -1761.371327 -1635.157305
24025    gdb_24026                   C#CCc1cccnc1       4.43540    1.047650    0.866570   1.8300   82.83 -0.2520 -0.0233  0.2287  1280.2673  0.125611 -363.637215 -363.629421 -363.628477 -363.670659  29.256 -1742.760038 -1752.091097 -1760.981017 -1634.495910
24026    gdb_24027                   C#CCc1cnccn1       4.51893    1.089510    0.882560   0.5179   79.21 -0.2463 -0.0516  0.1947  1240.8333  0.113540 -379.684188 -379.676497 -379.675552 -379.717609  28.418 -1623.631847 -1632.138359 -1640.434655 -1521.730660
24027    gdb_24028                   C#CCc1cncnc1       4.52337    1.067890    0.878150   2.3954   78.03 -0.2511 -0.0423  0.2088  1246.5602  0.113857 -379.686728 -379.679004 -379.678060 -379.720436  28.308 -1625.225720 -1633.711524 -1642.008448 -1523.504628
24028    gdb_24029                   C#CCc1ccccn1       4.47698    1.069210    0.867620   1.6191   83.13 -0.2524 -0.0250  0.2274  1275.3438  0.125442 -363.640972 -363.633186 -363.632241 -363.674308  29.368 -1745.117589 -1754.453668 -1763.342961 -1636.785690
24029    gdb_24030                   C#CCc1ncccn1       4.00401    1.092190    1.001270   2.2491   78.58 -0.2522 -0.0428  0.2093  1195.1300  0.113735 -379.690072 -379.682360 -379.681416 -379.723647  28.376 -1627.324110 -1635.817444 -1644.114368 -1525.519560
24030    gdb_24031                   C#CCc1cnccn1       4.51889    1.089540    0.882570   0.5178   79.21 -0.2463 -0.0516  0.1947  1240.8150  0.113541 -379.684188 -379.676496 -379.675552 -379.717610  28.417 -1623.631847 -1632.137731 -1640.434655 -1521.731288
24031    gdb_24032                   C#CCc1ccncn1       4.66462    1.068150    0.873730   1.9587   78.04 -0.2534 -0.0412  0.2121  1247.1228  0.113769 -379.691876 -379.684203 -379.683258 -379.725024  28.346 -1628.456136 -1636.973943 -1645.270240 -1526.383640
24032    gdb_24033                   C#CCc1ncncn1       4.15076    1.094420    1.013160   0.3824   73.40 -0.2681 -0.0547  0.2134  1164.9949  0.102142 -395.743162 -395.735533 -395.734589 -395.776783  27.357 -1512.034391 -1519.690629 -1527.394557 -1416.636080
24033    gdb_24034                 c1ccc(cc1)CC#N       4.32278    1.046870    0.860150   3.8719   82.12 -0.2572 -0.0155  0.2416  1279.9184  0.126888 -363.697940 -363.690373 -363.689428 -363.731488  28.270 -1780.865522 -1790.339025 -1799.228318 -1672.666655
24034    gdb_24035                   c1cnccc1CC#N       4.56653    1.047280    0.856370   3.1802   77.39 -0.2640 -0.0375  0.2265  1255.4439  0.115249 -379.744704 -379.737253 -379.736308 -379.778310  27.194 -1661.606181 -1670.263296 -1678.559592 -1559.821084
24035    gdb_24036                 c1cc(cnc1)CC#N       4.43836    1.051840    0.874020   2.1125   77.71 -0.2655 -0.0374  0.2281  1247.1786  0.115351 -379.744464 -379.737035 -379.736091 -379.777842  27.159 -1661.455579 -1670.126499 -1678.423423 -1559.527410
24036    gdb_24037                 c1cnc(cn1)CC#N       4.55258    1.094060    0.886860   3.7469   73.97 -0.2620 -0.0658  0.1962  1209.3630  0.103237 -395.790818 -395.783486 -395.782542 -395.824113  26.346 -1541.938960 -1549.781568 -1557.485496 -1446.336081
24037    gdb_24038                 c1c(cncn1)CC#N       4.12775    1.039160    0.949500   3.3588   73.18 -0.2660 -0.0581  0.2079  1202.7068  0.103585 -395.792363 -395.784971 -395.784027 -395.827734  26.202 -1542.908462 -1550.713418 -1558.417346 -1448.608292
24038    gdb_24039                 c1ccnc(c1)CC#N       4.49982    1.075990    0.872980   3.4707   77.81 -0.2693 -0.0388  0.2305  1241.9430  0.115196 -379.748948 -379.741527 -379.740583 -379.782159  27.264 -1664.269330 -1672.945269 -1681.242193 -1562.236366
24039    gdb_24040                 c1cnc(nc1)CC#N       4.08094    1.091200    0.995320   5.1811   73.40 -0.2674 -0.0567  0.2107  1171.0222  0.103530 -395.797968 -395.790635 -395.789691 -395.831937  26.214 -1546.425649 -1554.267629 -1561.971557 -1451.245712
24040    gdb_24041                 c1cnc(cn1)CC#N       4.55256    1.094060    0.886860   3.7468   73.97 -0.2620 -0.0658  0.1962  1209.3615  0.103237 -395.790818 -395.783486 -395.782542 -395.824113  26.346 -1541.938960 -1549.781568 -1557.485496 -1446.336081
24041    gdb_24042                   c1cncnc1CC#N       4.68930    1.074730    0.879030   1.5116   72.85 -0.2675 -0.0559  0.2116  1214.0978  0.103459 -395.798477 -395.791161 -395.790217 -395.831468  26.287 -1546.745052 -1554.597699 -1562.301627 -1450.951410
24042    gdb_24043                 c1ncnc(n1)CC#N       4.24900    1.090220    1.003460   3.6401   68.27 -0.2900 -0.0706  0.2194  1143.6412  0.091834 -411.849438 -411.842165 -411.841221 -411.884074  25.253 -1430.119366 -1437.109817 -1444.220749 -1341.735351
24043    gdb_24044               C#CCN=c1[nH]cco1       4.05922    1.031860    0.928770   3.7548   74.49 -0.1963  0.0248  0.2211  1250.7173  0.111703 -416.780688 -416.772149 -416.771205 -416.814918  30.893 -1547.510613 -1555.484369 -1563.781293 -1445.861057
24044    gdb_24045                  C#CCN=c1occo1       4.12838    1.044460    0.940260   3.5702   69.92 -0.2253  0.0097  0.2350  1223.5562  0.099673 -436.649749 -436.641729 -436.640785 -436.683530  29.001 -1477.616150 -1485.027031 -1492.730959 -1382.422407
24045    gdb_24046          c1c[nH]c(=NCC#N)[nH]1       3.72227    1.192620    0.953640   3.9557   73.43 -0.1880  0.0323  0.2203  1172.8610  0.114122 -413.021242 -413.013030 -413.012086 -413.054552  29.921 -1537.585303 -1545.763627 -1554.060551 -1434.998249
24046    gdb_24047             c1coc(=NCC#N)[nH]1       4.02299    1.069550    0.947000   6.0288   69.55 -0.2119  0.0127  0.2246  1201.4223  0.101657 -432.890527 -432.882480 -432.881536 -432.924292  28.589 -1467.831402 -1475.224713 -1482.928641 -1372.267429
24047    gdb_24048                c1coc(=NCC#N)o1       4.06718    1.093720    0.961410   5.1464   65.01 -0.2412 -0.0023  0.2389  1169.9317  0.089471 -452.758068 -452.750460 -452.749516 -452.791486  26.817 -1396.983126 -1403.763361 -1410.874293 -1307.938972
24048    gdb_24049                C#CCCc1ccc[nH]1       6.43867    0.720390    0.681120   1.5471   86.09 -0.2004  0.0372  0.2376  1624.2371  0.148095 -364.818948 -364.810151 -364.809207 -364.853381  32.750 -1856.456511 -1866.935284 -1877.011196 -1735.442028
24049    gdb_24050                   C#CCCc1ccco1       6.63232    0.738460    0.693010   0.8291   81.97 -0.2188  0.0146  0.2334  1582.0518  0.135572 -384.689154 -384.680635 -384.679690 -384.723351  31.318 -1787.280546 -1797.045214 -1806.527502 -1672.855535
24050    gdb_24051                C#CCCc1cnc[nH]1       6.76247    0.717170    0.679780   3.2334   81.38 -0.2209  0.0246  0.2455  1600.8429  0.136873 -380.877891 -380.869320 -380.868376 -380.912194  31.292 -1744.839603 -1754.571012 -1764.053928 -1630.120917
24051    gdb_24052                   C#CCCc1cnco1       6.95405    0.733760    0.691820   1.3549   77.39 -0.2416 -0.0014  0.2402  1559.8773  0.124353 -400.749321 -400.740994 -400.740050 -400.783401  29.971 -1676.431709 -1685.427678 -1694.317598 -1568.310653
24052    gdb_24053                C#CCCc1[nH]ccn1       6.98095    0.740530    0.679520   3.4537   81.10 -0.2204  0.0289  0.2493  1588.8105  0.136665 -380.881032 -380.872395 -380.871450 -380.916041  31.419 -1746.810608 -1756.500602 -1765.982891 -1632.534945
24053    gdb_24054                   C#CCCc1ncco1       7.17316    0.748050    0.683040   1.5023   76.68 -0.2424  0.0025  0.2449  1562.5268  0.124060 -400.751465 -400.743064 -400.742120 -400.785939  30.135 -1677.777088 -1686.726622 -1695.616542 -1569.903271
24054    gdb_24055                C#CCNc1ccc[nH]1       3.61616    1.054050    0.890350   1.3024   80.13 -0.1933  0.0380  0.2313  1297.2425  0.136846 -380.855307 -380.846712 -380.845767 -380.889832  32.106 -1730.667939 -1740.384289 -1749.866577 -1616.088561
24055    gdb_24056                   C#CCNc1ccco1       3.56894    1.013810    0.981920   1.0698   77.29 -0.1877  0.0274  0.2151  1257.6151  0.124328 -400.727069 -400.718722 -400.717778 -400.761301  30.916 -1662.468379 -1671.451798 -1680.341718 -1554.442704
24056    gdb_24057                   C#CCNc1cnco1       3.64689    1.020400    0.979150   2.5740   72.96 -0.2068  0.0125  0.2193  1232.7779  0.113100 -416.786856 -416.778712 -416.777768 -416.820979  29.533 -1551.381088 -1559.602711 -1567.899635 -1449.664389
24057    gdb_24058                   C#CCNc1ncco1       4.12892    0.957230    0.924480   1.5519   72.99 -0.2067  0.0230  0.2298  1283.2071  0.113086 -416.795388 -416.787236 -416.786292 -416.829295  29.737 -1556.734995 -1564.951598 -1573.248522 -1454.882754
24058    gdb_24059                C#CCOc1ccc[nH]1       3.95220    1.040660    0.902600   1.1095   76.39 -0.1833  0.0261  0.2094  1274.2048  0.124095 -400.730217 -400.721812 -400.720868 -400.764042  31.348 -1664.443777 -1673.390800 -1682.280720 -1556.162707
24059    gdb_24060                   C#CCOc1ccco1       7.26700    0.806870    0.738180   1.0185   75.20 -0.2056  0.0177  0.2232  1461.0603  0.111168 -420.599572 -420.591225 -420.590281 -420.634363  29.928 -1594.733802 -1602.828668 -1611.125592 -1493.796470
24060    gdb_24061                C#CCOc1cnc[nH]1       3.96509    1.058480    0.914920   3.0551   72.10 -0.2027  0.0187  0.2214  1240.0514  0.112932 -416.788050 -416.779909 -416.778965 -416.821690  29.796 -1552.130334 -1560.353839 -1568.650763 -1450.110548
24061    gdb_24062                   C#CCOc1cnco1       7.59772    0.797860    0.738770   2.5075   70.95 -0.2303  0.0011  0.2314  1440.6982  0.099948 -436.658016 -436.649903 -436.648959 -436.692369  28.533 -1482.803767 -1490.156290 -1497.860218 -1387.968959
24062    gdb_24063                C#CCOc1[nH]ccn1       7.42482    0.809950    0.733600   2.1249   74.15 -0.2066  0.0253  0.2319  1459.8880  0.112684 -416.798943 -416.790665 -416.789721 -416.832757  30.029 -1558.965789 -1567.103326 -1575.400250 -1457.055190
24063    gdb_24064                   C#CCOc1ncco1       7.56408    0.820620    0.743720   0.1936   70.24 -0.2279  0.0165  0.2443  1428.8568  0.100364 -436.667923 -436.659961 -436.659017 -436.701512  28.455 -1489.020499 -1496.467775 -1504.171703 -1393.706274
24064    gdb_24065              c1cc([nH]c1)CCC#N       6.41367    0.719050    0.680740   3.7647   80.82 -0.2127  0.0219  0.2346  1590.8871  0.137837 -380.927444 -380.919003 -380.918059 -380.961829  30.638 -1775.934556 -1785.747542 -1795.230458 -1661.267327
24065    gdb_24066                 c1cc(oc1)CCC#N       6.63246    0.738630    0.692510   4.2356   76.65 -0.2315  0.0014  0.2328  1547.6739  0.125376 -400.797414 -400.789279 -400.788335 -400.831415  29.179 -1706.610499 -1715.726950 -1724.616870 -1598.439871
24066    gdb_24067              c1c([nH]cn1)CCC#N       6.73492    0.715580    0.679390   3.1069   76.13 -0.2339  0.0103  0.2442  1567.8308  0.126660 -396.985533 -396.977348 -396.976404 -397.019591  29.181 -1663.781755 -1672.866203 -1681.756123 -1555.286704
24067    gdb_24068                 c1c(ocn1)CCC#N       6.95799    0.733420    0.690980   2.2994   72.11 -0.2556 -0.0144  0.2412  1526.2356  0.114113 -416.856752 -416.848799 -416.847855 -416.890652  27.867 -1595.241457 -1603.582934 -1611.879858 -1493.384824
24068    gdb_24069              c1cnc([nH]1)CCC#N       7.02937    0.743700    0.678360   5.3317   75.65 -0.2319  0.0161  0.2480  1551.8743  0.126420 -396.990037 -396.981754 -396.980810 -397.025308  29.291 -1666.608056 -1675.631008 -1684.520928 -1558.874173
24069    gdb_24070                 c1coc(n1)CCC#N       7.19516    0.748100    0.683300   4.4974   71.48 -0.2544 -0.0099  0.2444  1527.1305  0.113855 -416.859510 -416.851497 -416.850553 -416.893723  28.004 -1596.972127 -1605.275954 -1613.572878 -1495.311904
24070    gdb_24071              c1cc([nH]c1)NCC#N       6.72490    0.749530    0.704140   3.2412   76.95 -0.2130  0.0163  0.2293  1528.5362  0.126355 -396.961736 -396.953419 -396.952474 -396.996176  30.019 -1648.848923 -1657.850540 -1666.739833 -1540.593581
24071    gdb_24072                 c1cc(oc1)NCC#N       7.11230    0.778050    0.714980   3.5175   74.10 -0.2025  0.0107  0.2132  1481.6733  0.113666 -416.832225 -416.824099 -416.823155 -416.866420  28.999 -1579.850544 -1588.083462 -1596.380386 -1478.179026
24072    gdb_24073              c1c([nH]cn1)NCC#N       7.03818    0.745970    0.704590   1.9893   72.37 -0.2318  0.0076  0.2395  1504.5017  0.115098 -413.019121 -413.011015 -413.010071 -413.053425  28.624 -1536.254356 -1544.499197 -1552.796121 -1434.291046
24073    gdb_24074                 c1c(ocn1)NCC#N       7.45397    0.771330    0.714320   1.8795   69.80 -0.2229 -0.0030  0.2199  1460.4931  0.102422 -432.890957 -432.883043 -432.882099 -432.924980  27.631 -1468.101231 -1475.578001 -1483.281929 -1372.699155
24074    gdb_24075              c1cnc([nH]1)NCC#N       7.26218    0.781190    0.710020   4.4201   73.04 -0.2092  0.0171  0.2263  1479.8189  0.114892 -413.028455 -413.020317 -413.019373 -413.062252  29.149 -1542.111525 -1550.336286 -1558.633210 -1439.830068
24075    gdb_24076                 c1coc(n1)NCC#N       7.29852    0.788090    0.719740   3.5099   69.27 -0.2229  0.0090  0.2319  1452.1461  0.102402 -432.900911 -432.892999 -432.892055 -432.934755  27.870 -1474.347456 -1481.825480 -1489.529408 -1378.833056
24076    gdb_24077              c1cc([nH]c1)OCC#N       3.99820    1.044440    0.907400   3.8867   71.64 -0.1984  0.0041  0.2025  1244.2598  0.113767 -416.835082 -416.827037 -416.826093 -416.868772  29.303 -1581.643337 -1589.927083 -1598.224007 -1479.654927
24077    gdb_24078                 c1cc(oc1)OCC#N       7.28190    0.805260    0.738570   4.0892   69.80 -0.2224 -0.0039  0.2185  1429.3805  0.100864 -436.703563 -436.695600 -436.694655 -436.738052  27.840 -1511.384919 -1518.831569 -1526.534869 -1416.635453
24078    gdb_24079              c1c([nH]cn1)OCC#N       4.03697    1.054320    0.917460   4.9818   67.41 -0.2190 -0.0041  0.2149  1214.4967  0.102560 -432.891763 -432.883974 -432.883030 -432.925287  27.784 -1468.607003 -1476.162212 -1483.866140 -1372.891801
24079    gdb_24080                 c1c(ocn1)OCC#N       7.62437    0.796770    0.738520   2.9105   65.56 -0.2473 -0.0169  0.2304  1409.2618  0.089596 -452.760939 -452.753194 -452.752250 -452.795097  26.487 -1398.784704 -1405.478970 -1412.589902 -1310.204907
24080    gdb_24081              c1cnc([nH]1)OCC#N       7.45345    0.810900    0.734670   4.0091   68.88 -0.2218  0.0023  0.2241  1425.6261  0.102397 -432.903648 -432.895757 -432.894813 -432.937298  27.918 -1476.064948 -1483.556150 -1491.260078 -1380.428811
24081    gdb_24082                 c1coc(n1)OCC#N       7.60649    0.820710    0.744220   3.9249   64.96 -0.2438 -0.0072  0.2366  1396.0337  0.090020 -452.771200 -452.763614 -452.762670 -452.804598  26.397 -1405.223574 -1412.017614 -1419.128546 -1316.166870
24082    gdb_24083                C#CCCc1cc[nH]c1       6.50731    0.706190    0.667570   2.6411   85.24 -0.2054  0.0441  0.2495  1645.4202  0.148069 -364.817645 -364.808825 -364.807881 -364.852140  32.856 -1855.638867 -1866.103207 -1876.179119 -1734.663289
24083    gdb_24084                C#CCCc1c[nH]cn1       6.78912    0.727310    0.682780   4.1094   81.18 -0.2228  0.0299  0.2527  1593.4766  0.136791 -380.880027 -380.871469 -380.870524 -380.914238  31.441 -1746.179962 -1755.919529 -1765.401818 -1631.403546
24084    gdb_24085                   C#CCCc1ccoc1       6.69725    0.703810    0.665420   0.3754   80.62 -0.2246  0.0171  0.2418  1626.7855  0.135634 -384.684919 -384.676387 -384.675443 -384.719191  31.338 -1784.623046 -1794.379556 -1803.862472 -1670.245098
24085    gdb_24086                   C#CCCc1cocn1       6.95769    0.723700    0.681370   1.5398   76.58 -0.2446  0.0003  0.2449  1575.4287  0.124327 -400.748457 -400.740139 -400.739195 -400.782499  30.055 -1675.889541 -1684.891158 -1693.781078 -1567.744640
24086    gdb_24087                C#CCNc1cc[nH]c1       3.62944    1.029320    0.900440   1.3470   80.09 -0.1773  0.0472  0.2245  1300.0953  0.136665 -380.853270 -380.844627 -380.843683 -380.887151  32.680 -1729.389704 -1739.075933 -1748.558849 -1614.406209
24087    gdb_24088                C#CCNc1c[nH]cn1       3.63588    1.041420    0.936060   2.7433   75.94 -0.1856  0.0367  0.2223  1259.2610  0.125436 -396.919069 -396.910670 -396.909726 -396.952947  31.201 -1622.074997 -1631.025158 -1639.915078 -1513.466994
24088    gdb_24089                   C#CCNc1ccoc1       3.66929    1.031770    0.903060   1.4244   75.72 -0.1961  0.0273  0.2235  1279.7669  0.124347 -400.721547 -400.713255 -400.712310 -400.755208  31.012 -1659.003274 -1668.021206 -1676.910498 -1550.619292
24089    gdb_24090                   C#CCNc1cocn1       3.71709    1.040680    0.929020   1.2715   71.60 -0.2054  0.0100  0.2154  1244.1769  0.113025 -416.788126 -416.779994 -416.779050 -416.821842  29.738 -1552.178024 -1560.407178 -1568.704102 -1450.205929
24090    gdb_24091                C#CCOc1cc[nH]c1       7.22599    0.775470    0.703400   2.7027   78.33 -0.1956  0.0326  0.2282  1523.5260  0.123794 -400.727328 -400.718817 -400.717873 -400.761016  31.564 -1662.630904 -1671.511411 -1680.401331 -1554.263864
24091    gdb_24092                C#CCOc1c[nH]cn1       7.52352    0.796950    0.723830   3.0844   74.61 -0.2014  0.0263  0.2278  1472.3335  0.112615 -416.794056 -416.785768 -416.784824 -416.827978  30.034 -1555.899153 -1564.030414 -1572.327338 -1454.056325
24092    gdb_24093                   C#CCOc1ccoc1       7.39248    0.774180    0.703880   0.6790   73.95 -0.2154  0.0200  0.2354  1503.0448  0.111534 -420.594664 -420.586529 -420.585584 -420.628113  29.840 -1591.653988 -1599.881886 -1608.178183 -1489.874538
24093    gdb_24094                   C#CCOc1cocn1       7.71708    0.792890    0.722230   0.4192   70.29 -0.2223 -0.0027  0.2196  1454.7797  0.100108 -436.660776 -436.652706 -436.651762 -436.694742  28.622 -1484.535692 -1491.915198 -1499.619126 -1389.458038
24094    gdb_24095                c1c[nH]cc1CCC#N       6.49766    0.705500    0.667000   5.9980   79.93 -0.2170  0.0324  0.2495  1611.1128  0.137936 -380.927111 -380.918692 -380.917748 -380.961381  30.666 -1775.725596 -1785.552387 -1795.035303 -1660.986203
24095    gdb_24096              c1c(nc[nH]1)CCC#N       6.82077    0.728770    0.681660   7.2667   75.87 -0.2356  0.0188  0.2545  1557.8934  0.126662 -396.989645 -396.981493 -396.980549 -397.023614  29.239 -1666.362072 -1675.467228 -1684.357148 -1557.811173
24096    gdb_24097                   c1cocc1CCC#N       6.68931    0.702790    0.664690   3.6452   75.37 -0.2367  0.0056  0.2423  1593.0183  0.125443 -400.793352 -400.785202 -400.784258 -400.827431  29.204 -1704.061558 -1713.168596 -1722.058516 -1595.939875
24097    gdb_24098                 c1c(nco1)CCC#N       6.98146    0.724480    0.680300   4.5567   71.33 -0.2587 -0.0112  0.2476  1540.4801  0.114133 -416.856960 -416.849031 -416.848087 -416.890790  27.911 -1595.371979 -1603.728516 -1612.025440 -1493.471420
24098    gdb_24099                c1c[nH]cc1NCC#N       7.08618    0.747070    0.679780   5.2041   77.06 -0.1946  0.0224  0.2170  1546.4077  0.126176 -396.960417 -396.952075 -396.951131 -396.994116  30.588 -1648.021239 -1657.007168 -1665.897088 -1539.300912
24099    gdb_24100              c1c(nc[nH]1)NCC#N       7.30982    0.758960    0.692840   6.2318   73.04 -0.2034  0.0199  0.2233  1506.2065  0.114933 -413.025284 -413.017186 -413.016242 -413.058948  29.109 -1540.121694 -1548.371555 -1556.668479 -1437.756778
24100    gdb_24101                   c1cocc1NCC#N       7.25750    0.745280    0.679650   2.8713   72.62 -0.2138  0.0127  0.2265  1526.8064  0.113822 -416.827643 -416.819641 -416.818697 -416.861122  28.986 -1576.975298 -1585.286027 -1593.582951 -1474.854483
24101    gdb_24102                 c1c(nco1)NCC#N       7.50241    0.755940    0.691350   3.5485   68.61 -0.2235 -0.0044  0.2191  1488.8052  0.102453 -432.893168 -432.885320 -432.884376 -432.926695  27.731 -1469.488654 -1477.006839 -1484.710767 -1373.775333
24102    gdb_24103                c1c[nH]cc1OCC#N       7.24619    0.774440    0.702760   5.9763   73.06 -0.2110  0.0094  0.2205  1491.6200  0.113516 -416.832792 -416.824665 -416.823721 -416.866339  29.439 -1580.206341 -1588.438632 -1596.735556 -1478.128197
24103    gdb_24104              c1c(nc[nH]1)OCC#N       7.54820    0.797730    0.724720   6.5830   69.30 -0.2174  0.0130  0.2304  1437.9602  0.102378 -432.900215 -432.892326 -432.891381 -432.933957  27.872 -1473.910709 -1481.403167 -1489.106467 -1378.332304
24104    gdb_24105                   c1cocc1OCC#N       7.41461    0.773100    0.703210   3.4006   68.71 -0.2310 -0.0015  0.2295  1471.3411  0.101196 -436.698888 -436.691112 -436.690167 -436.732214  27.776 -1508.451315 -1516.015308 -1523.718609 -1412.972055
24105    gdb_24106                 c1c(nco1)OCC#N       7.74653    0.793130    0.722710   4.1048   65.03 -0.2390 -0.0164  0.2226  1421.2974  0.089802 -452.765480 -452.757787 -452.756843 -452.799289  26.527 -1401.634223 -1408.361119 -1415.472051 -1312.835424
24106    gdb_24107                   C#CCCn1cccc1       6.40776    0.749110    0.710170   1.3173   85.26 -0.2057  0.0323  0.2380  1570.9928  0.148041 -364.811843 -364.803187 -364.802243 -364.846162  32.164 -1851.998060 -1862.565311 -1872.641223 -1730.912040
24107    gdb_24108                   C#CCCn1ccnc1       6.74419    0.744990    0.707440   3.3723   80.42 -0.2258  0.0213  0.2471  1550.4833  0.136858 -380.870935 -380.862487 -380.861542 -380.905134  30.747 -1740.474650 -1750.283243 -1759.765532 -1625.690704
24108    gdb_24109                 c1ccn(c1)CCC#N       6.36776    0.749570    0.710850   2.2625   80.06 -0.2174  0.0144  0.2318  1536.2577  0.137761 -380.918889 -380.910603 -380.909658 -380.953015  30.093 -1770.566217 -1780.476466 -1789.958755 -1655.736462
24109    gdb_24110                 c1cn(cn1)CCC#N       6.71641    0.744650    0.707400   1.1626   75.27 -0.2378  0.0045  0.2422  1517.0002  0.126521 -396.977098 -396.969008 -396.968064 -397.011124  28.714 -1658.488717 -1667.632778 -1676.522698 -1549.973585
24110    gdb_24111             c1cc([nH]c1)CC2CC2       4.57657    0.881750    0.836020   1.8567   86.02 -0.1938  0.0483  0.2421  1447.4614  0.173046 -366.037535 -366.029134 -366.028190 -366.071703  32.134 -1993.279201 -2005.783573 -2017.045477 -1858.727466
24111    gdb_24112                c1cc(oc1)CC2CC2       4.75468    0.943860    0.840270   0.4476   82.30 -0.2122  0.0225  0.2347  1393.9094  0.160506 -385.908200 -385.900082 -385.899138 -385.942105  30.696 -1924.391263 -1936.184667 -1946.853575 -1796.412057
24112    gdb_24113             c1c([nH]cn1)CC2CC2       4.71466    0.878420    0.841120   3.7777   81.45 -0.2142  0.0345  0.2487  1420.7701  0.161833 -382.097012 -382.088843 -382.087898 -382.131039  30.670 -1881.997382 -1893.758156 -1904.426437 -1753.734543
24113    gdb_24114                c1c(ocn1)CC2CC2       4.93640    0.937930    0.838660   2.0797   77.83 -0.2353  0.0063  0.2416  1371.9922  0.149322 -401.968924 -401.961005 -401.960061 -402.002647  29.347 -1813.891948 -1824.921046 -1834.996958 -1692.175910
24114    gdb_24115             c1cnc([nH]1)CC2CC2       4.62277    0.920970    0.866190   3.3749   81.60 -0.2139  0.0358  0.2497  1388.6067  0.161662 -382.099569 -382.091358 -382.090414 -382.133990  30.796 -1883.601923 -1895.336341 -1906.005249 -1755.586322
24115    gdb_24116                c1coc(n1)CC2CC2       4.80202    0.963800    0.864720   1.3943   77.67 -0.2357  0.0079  0.2436  1350.1095  0.149184 -401.970690 -401.962727 -401.961783 -402.004779  29.459 -1815.000129 -1826.001617 -1836.077529 -1693.513759
24116    gdb_24117              C(C1CN1)C1=CC=CO1       4.68362    0.915080    0.878750   1.7314   78.62 -0.2177  0.0178  0.2354  1363.6008  0.149323 -401.947699 -401.939741 -401.938796 -401.981523  29.676 -1800.573070 -1811.577695 -1821.652979 -1678.920410
24117    gdb_24118              C(C1CN1)C1=CN=CN1       5.14083    0.954870    0.833770   3.4613   77.91 -0.2168  0.0305  0.2473  1351.8873  0.151165 -398.138367 -398.130570 -398.129626 -398.171432  29.345 -1759.343846 -1770.448873 -1780.524785 -1636.854716
24118    gdb_24119              C(C1CN1)C1=CN=CO1       4.84102    0.910690    0.880240   2.5029   74.18 -0.2408  0.0014  0.2422  1340.2572  0.138129 -418.007972 -418.000218 -417.999274 -418.041602  28.332 -1689.790748 -1700.034205 -1709.517121 -1574.393726
24119    gdb_24120              C(C1CN1)C1=NC=CN1       5.06872    0.982890    0.853430   2.3395   77.84 -0.2160  0.0328  0.2488  1332.1660  0.151067 -398.141458 -398.133670 -398.132725 -398.174446  29.451 -1761.283476 -1772.394150 -1782.469435 -1638.746029
24120    gdb_24121              C(C1CN1)C1=NC=CO1       4.69246    0.961600    0.912430   1.7148   74.13 -0.2410  0.0028  0.2439  1303.2533  0.138026 -418.010443 -418.002642 -418.001698 -418.044558  28.414 -1691.341323 -1701.555287 -1711.038203 -1576.248642
24121    gdb_24122              C(C1CO1)C1=CC=CN1       4.83744    0.994520    0.862580   2.0414   79.29 -0.1950  0.0456  0.2406  1326.8341  0.149518 -401.964421 -401.956502 -401.955557 -401.997537  30.066 -1811.066275 -1822.095373 -1832.170658 -1688.969339
24122    gdb_24123              C(C1CO1)C1=CC=CO1       4.84472    0.907400    0.863160   1.4428   75.32 -0.2162  0.0185  0.2347  1358.1556  0.136452 -421.830032 -421.822133 -421.821189 -421.864018  28.973 -1739.006907 -1749.160002 -1758.642918 -1624.193467
24123    gdb_24124              C(C1CO1)C1=CN=CN1       4.99841    0.994570    0.867060   4.0614   74.61 -0.2157  0.0324  0.2482  1298.0526  0.138330 -418.023725 -418.016033 -418.015089 -418.056694  28.611 -1699.675897 -1709.958260 -1719.441176 -1583.864091
24124    gdb_24125              C(C1CO1)C1=CN=CO1       5.00190    0.904730    0.867970   3.1466   70.85 -0.2391  0.0022  0.2413  1332.0337  0.125204 -437.890182 -437.882465 -437.881520 -437.924045  27.647 -1628.147402 -1637.525524 -1646.414816 -1519.634153
24125    gdb_24126              C(C1CO1)C1=NC=CN1       4.95992    1.019350    0.882250   2.8036   74.57 -0.2143  0.0328  0.2470  1284.0276  0.138200 -418.026331 -418.018630 -418.017685 -418.059329  28.727 -1701.311186 -1711.587901 -1721.070189 -1585.517578
24126    gdb_24127              C(C1CO1)C1=NC=CO1       4.96035    0.929880    0.894600   2.4516   70.74 -0.2398  0.0040  0.2438  1310.4062  0.125146 -437.891392 -437.883703 -437.882758 -437.925123  27.720 -1628.906687 -1638.302380 -1647.191672 -1520.310607
24127    gdb_24128             c1cc([nH]c1)CN2CC2       4.85168    0.932700    0.878260   1.7000   83.32 -0.1946  0.0474  0.2419  1368.7880  0.161519 -382.073669 -382.065573 -382.064629 -382.107204  30.825 -1867.349440 -1879.156022 -1889.824930 -1738.777866
24128    gdb_24129                c1cc(oc1)CN2CC2       3.73382    1.134260    1.087470   1.5349   78.24 -0.2212  0.0095  0.2307  1177.3593  0.149052 -401.939133 -401.931304 -401.930360 -401.972350  29.580 -1795.197827 -1806.283401 -1816.359313 -1673.164270
24129    gdb_24130             c1c([nH]cn1)CN2CC2       5.01090    0.926980    0.880260   3.6770   78.69 -0.2157  0.0334  0.2492  1344.9589  0.150296 -398.132832 -398.124943 -398.123999 -398.166292  29.408 -1755.870583 -1766.917879 -1776.993791 -1633.629320
24130    gdb_24131                c1c(ocn1)CN2CC2       5.12173    0.975840    0.871860   2.5516   75.03 -0.2398  0.0003  0.2401  1310.9157  0.137602 -418.000015 -417.992317 -417.991372 -418.033380  28.234 -1684.797659 -1695.076257 -1704.558545 -1569.234347
24131    gdb_24132             c1cnc([nH]1)CN2CC2       5.03776    0.954940    0.889260   2.9903   78.54 -0.2131  0.0370  0.2501  1331.1674  0.150283 -398.135412 -398.127554 -398.126610 -398.168714  29.475 -1757.489557 -1768.556305 -1778.632217 -1635.149147
24132    gdb_24133                c1coc(n1)CN2CC2       5.11259    1.004140    0.885420   2.1648   74.88 -0.2385  0.0014  0.2399  1296.0450  0.137447 -418.000900 -417.993179 -417.992235 -418.034384  28.348 -1685.353005 -1695.617169 -1705.100085 -1569.864366
24133    gdb_24134             c1cc([nH]c1)NC2CC2       4.34324    1.006100    0.948420   2.0733   82.44 -0.1690  0.0612  0.2302  1301.3707  0.161073 -382.076569 -382.068034 -382.067090 -382.112111  32.294 -1869.169216 -1880.700321 -1891.369229 -1741.857052
24134    gdb_24135                c1cc(oc1)NC2CC2       4.82293    0.994030    0.906920   1.5887   79.72 -0.1751  0.0433  0.2184  1312.2754  0.148428 -401.948999 -401.940702 -401.939758 -401.983246  31.142 -1801.388831 -1812.180731 -1822.256643 -1680.001608
24135    gdb_24136                c1c(ocn1)NC2CC2       4.96424    0.990070    0.910640   3.2866   75.44 -0.1929  0.0249  0.2177  1287.0479  0.137196 -418.009255 -418.001145 -418.000201 -418.043463  29.780 -1690.595842 -1700.615906 -1710.098822 -1575.561520
24136    gdb_24137                c1coc(n1)NC2CC2       5.44470    0.966010    0.855170   1.6987   75.33 -0.2011  0.0311  0.2322  1333.2325  0.137714 -418.019368 -418.011544 -418.010600 -418.052553  29.372 -1696.941841 -1707.141372 -1716.624288 -1581.265577
24137    gdb_24138             c1cc([nH]c1)OC2CC2       5.25960    0.968540    0.857580   1.2207   78.86 -0.1801  0.0615  0.2416  1347.7583  0.148574 -401.955638 -401.947520 -401.946576 -401.989089  31.062 -1805.554864 -1816.459087 -1826.534999 -1683.668143
24138    gdb_24139                c1cc(oc1)OC2CC2       5.01330    0.992570    0.933960   1.0883   75.18 -0.2009  0.0299  0.2308  1283.1265  0.136084 -421.824709 -421.816857 -421.815913 -421.858647  29.426 -1735.666676 -1745.849265 -1755.332181 -1620.823117
24139    gdb_24140             c1c([nH]cn1)OC2CC2       5.37150    0.973750    0.864680   3.2013   74.51 -0.1994  0.0448  0.2442  1317.6380  0.137441 -418.013682 -418.005837 -418.004893 -418.046963  29.506 -1693.373825 -1703.560178 -1713.043094 -1577.757801
24140    gdb_24141                c1c(ocn1)OC2CC2       5.15260    0.985400    0.939110   2.7230   70.86 -0.2235  0.0106  0.2341  1259.4564  0.124801 -437.883672 -437.876006 -437.875061 -437.917587  28.066 -1624.062318 -1633.472443 -1642.361735 -1515.581700
24141    gdb_24142             c1cnc([nH]1)OC2CC2       5.45532    0.980130    0.881620   2.2113   74.71 -0.2004  0.0511  0.2515  1312.5502  0.137385 -418.022162 -418.014277 -418.013332 -418.055567  29.627 -1698.695101 -1708.856354 -1718.338643 -1583.156889
24142    gdb_24143                c1coc(n1)OC2CC2       5.56256    0.991860    0.894120   0.3358   70.84 -0.2212  0.0238  0.2450  1284.1443  0.125099 -437.892133 -437.884572 -437.883628 -437.925274  28.037 -1629.371672 -1638.847685 -1647.737605 -1520.405361
24143    gdb_24144               c1c[nH]cc1CC2CC2       4.58798    0.865020    0.820800   1.8281   85.37 -0.1992  0.0507  0.2499  1464.2473  0.173014 -366.035686 -366.027271 -366.026327 -366.069867  32.232 -1992.118937 -2004.614524 -2015.876428 -1857.575360
24144    gdb_24145             c1c(nc[nH]1)CC2CC2       4.77580    0.920600    0.832090   3.4499   81.63 -0.2163  0.0361  0.2524  1405.0063  0.161689 -382.097935 -382.089767 -382.088823 -382.131859  30.839 -1882.576573 -1894.337974 -1905.006882 -1754.249100
24145    gdb_24146                  c1cocc1CC2CC2       4.66385    0.861420    0.823980   0.7956   80.90 -0.2185  0.0236  0.2420  1443.2476  0.160552 -385.903711 -385.895574 -385.894630 -385.937736  30.722 -1921.574375 -1933.355857 -1944.024765 -1793.670471
24146    gdb_24147                c1c(nco1)CC2CC2       5.15313    0.897400    0.798620   1.3938   76.50 -0.2376  0.0087  0.2463  1415.2704  0.149241 -401.967361 -401.959461 -401.958517 -402.000911  29.449 -1812.911152 -1823.952172 -1834.028084 -1691.086554
24147    gdb_24148              C(C1CN1)C1=CNC=N1       3.66536    1.114370    1.073220   4.2460   77.00 -0.2275  0.0227  0.2502  1186.1294  0.150994 -398.139362 -398.131532 -398.130588 -398.172551  29.566 -1759.968217 -1771.052536 -1781.128448 -1637.556899
24148    gdb_24149              C(C1CN1)C1=COC=C1       5.14336    0.886890    0.786770   1.5105   77.67 -0.2228  0.0192  0.2420  1421.6219  0.149473 -401.943803 -401.935860 -401.934916 -401.977606  29.671 -1798.128295 -1809.142332 -1819.218244 -1676.462457
24149    gdb_24150              C(C1CN1)C1=COC=N1       4.84790    0.960790    0.864700   2.2548   73.72 -0.2377  0.0010  0.2387  1319.6569  0.138186 -418.007745 -418.000023 -417.999079 -418.041246  28.377 -1689.648304 -1699.911841 -1709.394757 -1574.170332
24150    gdb_24151              C(C1CO1)C1=CNC=C1       5.00680    0.912560    0.808150   2.7061   78.79 -0.2020  0.0482  0.2502  1397.2013  0.149130 -401.959691 -401.951584 -401.950640 -401.993389  30.433 -1808.098158 -1819.009284 -1829.085196 -1686.366432
24151    gdb_24152              C(C1CO1)C1=CNC=N1       5.17581    0.941080    0.823860   1.8550   74.26 -0.2171  0.0329  0.2500  1352.2897  0.137890 -418.021749 -418.013891 -418.012947 -418.055453  28.961 -1698.435940 -1708.614136 -1718.097052 -1583.085353
24152    gdb_24153              C(C1CO1)C1=COC=C1       5.08516    0.914860    0.811550   1.7505   74.27 -0.2210  0.0210  0.2421  1371.9125  0.136712 -421.827452 -421.819636 -421.818692 -421.860935  28.912 -1737.387933 -1747.593112 -1757.076028 -1622.258857
24153    gdb_24154              C(C1CO1)C1=COC=N1       5.27762    0.943200    0.825020   1.0398   69.71 -0.2399  0.0043  0.2442  1331.0771  0.125276 -437.890024 -437.882351 -437.881407 -437.923749  27.666 -1628.048255 -1637.453988 -1646.343908 -1519.448410
24154    gdb_24155               c1c[nH]cc1CN2CC2       3.69487    1.080210    1.043240   3.2679   81.74 -0.2085  0.0380  0.2465  1225.8613  0.161653 -382.068014 -382.059945 -382.059001 -382.101225  31.015 -1863.800876 -1875.624401 -1886.293309 -1735.025989
24155    gdb_24156             c1c(nc[nH]1)CN2CC2       5.14954    0.926460    0.849310   2.6140   78.04 -0.2151  0.0370  0.2521  1365.1396  0.149970 -398.131446 -398.123489 -398.122545 -398.165062  29.701 -1755.000856 -1766.005481 -1776.081393 -1632.857484
24156    gdb_24157                  c1cocc1CN2CC2       3.75038    1.077490    1.043130   0.9267   77.29 -0.2248  0.0108  0.2356  1208.0339  0.149079 -401.934744 -401.926898 -401.925954 -401.967964  29.602 -1792.443690 -1803.518597 -1813.594509 -1670.412015
24157    gdb_24158                c1c(nco1)CN2CC2       5.27314    0.925280    0.843920   1.1895   73.64 -0.2374  0.0078  0.2452  1349.3021  0.137522 -418.000190 -417.992485 -417.991540 -418.033511  28.336 -1684.907473 -1695.181678 -1704.663967 -1569.316550
24158    gdb_24159               c1c[nH]cc1NC2CC2       4.93057    0.940410    0.839000   1.2822   82.75 -0.1674  0.0578  0.2252  1387.5872  0.160935 -382.075542 -382.067043 -382.066098 -382.109259  32.713 -1868.524764 -1880.078460 -1890.746740 -1740.067397
24159    gdb_24160             c1c(nc[nH]1)NC2CC2       5.34804    0.938340    0.827300   2.7425   79.00 -0.1801  0.0408  0.2209  1374.7286  0.150252 -398.144408 -398.136401 -398.135457 -398.177574  30.665 -1763.134628 -1774.107878 -1784.183790 -1640.708877
24160    gdb_24161                  c1cocc1NC2CC2       4.99463    0.943430    0.841660   1.8095   78.32 -0.1851  0.0323  0.2174  1364.8918  0.148540 -401.944490 -401.936276 -401.935332 -401.978170  31.148 -1798.559393 -1809.403376 -1819.479288 -1676.816372
24161    gdb_24162                c1c(nco1)NC2CC2       5.41010    0.938750    0.830190   1.5183   74.54 -0.1993  0.0132  0.2125  1353.2885  0.137830 -418.013894 -418.006139 -418.005195 -418.046971  29.235 -1693.506856 -1703.749686 -1713.232602 -1577.762821
24162    gdb_24163               c1c[nH]cc1OC2CC2       5.19272    0.965240    0.854190   2.4153   78.67 -0.1887  0.0513  0.2400  1349.1776  0.148600 -401.952430 -401.944336 -401.943392 -401.985682  31.128 -1803.541815 -1814.461099 -1824.537011 -1681.530220
24163    gdb_24164             c1c(nc[nH]1)OC2CC2       5.40115    0.970790    0.878910   2.7226   75.23 -0.1954  0.0327  0.2281  1315.0462  0.137355 -418.017391 -418.009517 -418.008573 -418.050948  29.613 -1695.701255 -1705.869411 -1715.352327 -1580.258425
24164    gdb_24165                  c1cocc1OC2CC2       5.25960    0.966770    0.857740   0.9341   74.30 -0.2083  0.0248  0.2331  1327.0589  0.136319 -421.820105 -421.812375 -421.811431 -421.853136  29.420 -1732.777625 -1743.036769 -1752.519685 -1617.364914
24165    gdb_24166                c1c(nco1)OC2CC2       5.47919    0.966920    0.880700   0.3287   70.90 -0.2164  0.0035  0.2199  1295.2751  0.124911 -437.884934 -437.877307 -437.876362 -437.918468  28.163 -1624.854234 -1634.288832 -1643.178125 -1516.134535
24166    gdb_24167                c1ccn(c1)CC2CC2       4.61178    0.932880    0.856350   2.1231   85.45 -0.1987  0.0467  0.2455  1403.0066  0.172962 -366.031260 -366.022979 -366.022034 -366.065530  31.577 -1989.341582 -2001.921255 -2013.182531 -1854.853853
24167    gdb_24168                c1cn(cn1)CC2CC2       4.98740    0.923070    0.830530   4.1526   80.98 -0.2188  0.0335  0.2523  1396.5038  0.161891 -382.091116 -382.083074 -382.082129 -382.125042  30.132 -1878.297589 -1890.138057 -1900.806337 -1749.971371
24168    gdb_24169              C(C1CN1)N1C=CN=C1       4.73988    0.940480    0.892530   4.2748   77.51 -0.2244  0.0283  0.2527  1331.4583  0.150591 -398.129082 -398.121186 -398.120242 -398.162979  29.135 -1753.517425 -1764.560328 -1774.636240 -1631.550383
24169    gdb_24170              C(C1CO1)N1C=CC=C1       5.01648    0.960890    0.851530   3.0572   78.89 -0.2013  0.0442  0.2455  1346.2439  0.148959 -401.952994 -401.944984 -401.944040 -401.986937  29.817 -1803.895730 -1814.867725 -1824.943637 -1682.317744
24170    gdb_24171              C(C1CO1)N1C=CN=C1       5.09897    0.970100    0.861630   5.2053   74.09 -0.2209  0.0299  0.2508  1313.9999  0.137747 -418.011726 -418.003887 -418.002943 -418.045853  28.440 -1692.146417 -1702.336536 -1711.819452 -1577.061266
24171    gdb_24172                  c1ccn2cccc2c1       3.95677    1.684280    1.181400   1.0945   88.27 -0.1823 -0.0183  0.1640   987.7576  0.128932 -363.695659 -363.689482 -363.688538 -363.725892  26.016 -1779.434174 -1789.779915 -1798.669835 -1669.155115
24172    gdb_24173                  c1ccn2ccnc2c1       4.00789    1.731060    1.208910   3.2118   82.84 -0.2080 -0.0304  0.1776   954.2309  0.117737 -379.757144 -379.751207 -379.750263 -379.787235  24.584 -1669.412393 -1679.019556 -1687.316480 -1565.421602
24173    gdb_24174                  c1cc2ncccn2c1       3.99460    1.746610    1.215250   2.8990   84.49 -0.1964 -0.0395  0.1569   951.5405  0.117104 -379.744655 -379.738642 -379.737698 -379.774792  24.966 -1661.575434 -1671.134906 -1679.431830 -1557.613507
24174    gdb_24175                  c1cnc2nccn2c1       4.05599    1.796000    1.244800   5.0595   79.05 -0.2237 -0.0525  0.1711   918.4927  0.105838 -395.804017 -395.798236 -395.797292 -395.834017  23.562 -1550.221451 -1559.037325 -1566.741253 -1452.550931
24175    gdb_24176                  c1cc2cnccn2c1       4.09472    1.690470    1.196500   2.3247   83.39 -0.2031 -0.0346  0.1685   959.8815  0.117398 -379.743018 -379.737003 -379.736059 -379.773196  24.791 -1660.548201 -1670.106418 -1678.403342 -1556.612003
24176    gdb_24177                  c1cn2ccnc2cn1       4.14736    1.738700    1.225100   3.5894   78.28 -0.2299 -0.0485  0.1814   926.6527  0.106054 -395.801744 -395.795955 -395.795011 -395.831783  23.442 -1548.795123 -1557.605977 -1565.309905 -1451.149075
24177    gdb_24178                  c1cc2ccncn2c1       4.08372    1.696830    1.198740   1.3614   83.10 -0.1974 -0.0300  0.1673   958.7290  0.117377 -379.747717 -379.741685 -379.740741 -379.777910  24.847 -1663.496866 -1673.044416 -1681.341340 -1559.570081
24178    gdb_24179                  c1cncn2c1ncc2       4.14056    1.742540    1.226410   1.7745   77.80 -0.2231 -0.0426  0.1805   925.8068  0.106106 -395.807801 -395.801999 -395.801055 -395.837855  23.466 -1552.595945 -1561.398642 -1569.102570 -1454.959310
24179    gdb_24180                  c1cc2ncncn2c1       4.12970    1.758620    1.233380   2.6130   78.88 -0.2123 -0.0513  0.1610   922.9827  0.105605 -395.799491 -395.793611 -395.792667 -395.829603  23.806 -1547.381346 -1556.135096 -1563.839024 -1449.781106
24180    gdb_24181                  c1cn2cncnc2n1       4.19666    1.807250    1.263250   3.9960   73.61 -0.2395 -0.0650  0.1745   890.4948  0.094231 -411.857530 -411.851869 -411.850925 -411.887510  22.474 -1435.197169 -1443.199164 -1450.310096 -1343.891472
24181    gdb_24182                  c1cn2cncc2cn1       4.20934    1.688270    1.204980   1.8298   77.92 -0.2169 -0.0506  0.1664   935.9456  0.106023 -395.796255 -395.790410 -395.789466 -395.826380  23.511 -1545.350727 -1554.126440 -1561.830368 -1447.758644
24182    gdb_24183                  c1cnc2cncn2c1       4.10303    1.745700    1.224650   4.2324   78.79 -0.2106 -0.0564  0.1542   927.3887  0.105774 -395.797619 -395.791789 -395.790845 -395.827692  23.636 -1546.206649 -1554.991775 -1562.695703 -1448.581936
24183    gdb_24184                  c1c2ncncn2cn1       4.24900    1.755030    1.242020   2.2818   73.41 -0.2273 -0.0695  0.1579   899.6552  0.094125 -411.850355 -411.844637 -411.843693 -411.880422  22.568 -1430.694792 -1438.661019 -1445.771951 -1339.443688
24184    gdb_24185             C1C2C=CC3=C2N1C=C3       3.25856    2.273880    1.508840   1.8209   79.54 -0.2017 -0.0219  0.1798   843.4961  0.127975 -363.565907 -363.559983 -363.559039 -363.595798  25.134 -1698.013626 -1708.518127 -1717.408047 -1587.519959
24185    gdb_24186             C1C2C=CC3=C2N1C=N3       3.27273    2.350080    1.551160   3.0736   75.00 -0.2123 -0.0360  0.1763   812.8312  0.116311 -379.616733 -379.610938 -379.609994 -379.646575  24.100 -1581.303227 -1590.999496 -1599.296420 -1477.156186
24186    gdb_24187             C1C2C=CC3=CC=C1N23       2.95551    2.451170    1.505510   1.8580   82.65 -0.1777 -0.0301  0.1476   847.0821  0.127921 -363.565948 -363.559998 -363.559054 -363.595879  25.121 -1698.039354 -1708.527539 -1717.417459 -1587.570787
24187    gdb_24188             C1C2C=CC3=CN=C1N23       3.02049    2.491630    1.551170   3.2321   77.22 -0.1937 -0.0431  0.1506   815.7010  0.116288 -379.617964 -379.612172 -379.611228 -379.647802  24.060 -1582.075691 -1591.773842 -1600.070766 -1477.926140
24188    gdb_24189             C1C2C=CC3=NC=C1N23       2.98556    2.522750    1.544540   3.5694   77.05 -0.1965 -0.0450  0.1515   817.1364  0.116471 -379.617683 -379.611931 -379.610987 -379.647492  23.919 -1581.899361 -1591.622613 -1599.919537 -1477.731612
24189    gdb_24190              C1C2CC1C1=C2NC=C1       4.00074    1.557540    1.351180   1.7543   82.73 -0.1745  0.0509  0.2254   976.3054  0.152193 -364.800100 -364.793607 -364.792663 -364.831051  27.314 -1844.629221 -1856.553775 -1866.629687 -1721.429752
24190    gdb_24191              C1C2CC1C1=C2NC=N1       4.06683    1.589680    1.382890   3.5381   78.23 -0.1888  0.0364  0.2251   944.4657  0.140758 -380.854707 -380.848393 -380.847448 -380.885860  25.977 -1730.291434 -1741.439131 -1750.921420 -1613.596095
24191    gdb_24192              C1C2CC1C1=C2OC=C1       4.04486    1.573500    1.368500   0.9814   78.32 -0.1917  0.0240  0.2158   954.1010  0.139658 -384.664279 -384.658051 -384.657107 -384.695058  25.912 -1771.671260 -1782.873551 -1792.356467 -1655.101423
24192    gdb_24193              C1C2CC1C1=C2OC=N1       4.10924    1.602490    1.397980   2.0868   73.94 -0.2079  0.0069  0.2148   923.8065  0.128081 -400.718886 -400.712773 -400.711828 -400.749985  24.749 -1657.333473 -1667.718747 -1676.608039 -1547.341813
24193    gdb_24194              C1C2CN1C1=C2C=CN1       4.10399    1.616520    1.389880   0.3904   78.55 -0.1805  0.0470  0.2275   938.0930  0.140327 -380.821927 -380.815536 -380.814592 -380.852993  26.523 -1709.721689 -1720.821068 -1730.303984 -1592.971757
24194    gdb_24195              C1C2CN1C1=C2C=CO1       4.15338    1.636220    1.410740   2.1869   74.16 -0.1984  0.0187  0.2171   915.3869  0.127810 -400.685029 -400.678919 -400.677974 -400.715814  25.100 -1636.087900 -1646.475057 -1655.364349 -1525.899203
24195    gdb_24196              C1C2CN1C1=C2N=CO1       4.21988    1.663600    1.439270   1.4122   69.79 -0.2155  0.0007  0.2163   886.4413  0.116215 -416.737221 -416.731258 -416.730314 -416.768047  23.966 -1520.234679 -1529.824899 -1538.121823 -1416.449083
24196    gdb_24197              C1C2CN1C1=C2NC=C1       4.10539    1.609600    1.384400   3.2926   78.72 -0.1810  0.0435  0.2245   940.2829  0.140284 -380.819705 -380.813299 -380.812354 -380.850859  26.528 -1708.327364 -1719.417331 -1728.899619 -1591.632653
24197    gdb_24198              C1C2CN1C1=C2NC=N1       4.17676    1.650490    1.423800   5.0674   74.20 -0.1964  0.0265  0.2229   906.4631  0.128872 -396.874433 -396.868236 -396.867292 -396.905698  25.140 -1594.065505 -1604.397441 -1613.287361 -1483.817822
24198    gdb_24199              C1C2CN1C1=C2OC=C1       4.14923    1.624360    1.400860   1.1033   74.34 -0.1989  0.0160  0.2150   918.9805  0.127749 -400.682138 -400.676026 -400.675082 -400.712873  25.145 -1634.273772 -1644.659673 -1653.549593 -1524.053699
24199    gdb_24200              C1C2CN1C1=C2OC=N1       4.22168    1.659060    1.435400   3.1142   69.96 -0.2159 -0.0023  0.2136   887.7813  0.116158 -416.736714 -416.730718 -416.729773 -416.767819  23.966 -1519.916532 -1529.486044 -1537.782341 -1416.306011
24200    gdb_24201              C1C2NC1C1=C2NC=N1       4.15075    1.602180    1.397400   3.6167   74.22 -0.1954  0.0210  0.2164   918.0739  0.129792 -396.892242 -396.886191 -396.885247 -396.922627  25.023 -1605.240813 -1615.664365 -1624.554285 -1494.440921
24201    gdb_24202              C1C2NC1C1=C2OC=C1       4.13322    1.581010    1.378060   0.9745   74.33 -0.1979  0.0109  0.2088   929.7207  0.128599 -400.701410 -400.695369 -400.694425 -400.731830  25.030 -1646.367125 -1656.797580 -1665.687500 -1535.949387
24202    gdb_24203              C1C2NC1C1=C2OC=N1       4.19474    1.616960    1.414520   1.2833   70.01 -0.2132 -0.0075  0.2057   896.8374  0.117025 -416.755604 -416.749737 -416.748792 -416.785908  23.865 -1531.770177 -1541.420638 -1549.716934 -1427.657021
24203    gdb_24204              C1C2OC1C1=C2NC=C1       4.18542    1.559050    1.355100   2.6315   74.73 -0.1887  0.0363  0.2249   940.1753  0.127994 -400.714347 -400.708058 -400.707114 -400.745082  25.961 -1654.485209 -1664.760042 -1673.649962 -1544.265136
24204    gdb_24205              C1C2OC1C1=C2NC=N1       4.25934    1.591030    1.387060   3.8800   70.30 -0.2037  0.0220  0.2257   908.6453  0.116508 -416.767728 -416.761622 -416.760677 -416.798499  24.653 -1539.378096 -1548.878582 -1557.174879 -1435.557987
24205    gdb_24206              C1C2OC1C1=C2OC=C1       4.23537    1.574260    1.371980   1.7283   70.35 -0.2066  0.0096  0.2162   918.4474  0.115377 -420.576836 -420.570792 -420.569847 -420.607434  24.604 -1580.466758 -1590.006777 -1598.303074 -1476.898280
24206    gdb_24207              C1C2OC1C1=C2OC=N1       4.30985    1.602670    1.401470   2.1157   66.05 -0.2237 -0.0070  0.2166   888.3885  0.103780 -436.630148 -436.624232 -436.623287 -436.660860  23.452 -1465.316346 -1474.047506 -1481.750807 -1368.196778
24207    gdb_24208              C1C2CC1C1=CC=CN21       4.01997    1.617820    1.399890   2.2825   82.46 -0.1875  0.0470  0.2346   953.8841  0.151961 -364.812442 -364.806085 -364.805140 -364.843583  26.683 -1852.373938 -1864.383832 -1874.459117 -1729.293695
24208    gdb_24209              C1C2CC1C1=CN=CN21       4.14399    1.613280    1.411160   4.3757   77.84 -0.2105  0.0342  0.2447   929.7799  0.141102 -380.870646 -380.864621 -380.863676 -380.901079  25.132 -1740.293300 -1751.622348 -1761.104636 -1623.146155
24209    gdb_24210              C1C2CC1C1=NC=CN21       4.08147    1.653530    1.434230   3.9934   77.41 -0.2036  0.0346  0.2382   922.5493  0.140638 -380.870000 -380.863813 -380.862868 -380.901200  25.408 -1739.887929 -1751.115320 -1760.597609 -1623.222083
24210    gdb_24211              C1C2CN1C1=CC=CN21       4.11706    1.676850    1.438760   2.8038   78.43 -0.1947  0.0391  0.2338   917.1530  0.140014 -380.833487 -380.827247 -380.826302 -380.864635  25.890 -1716.975693 -1728.169826 -1737.652115 -1600.277217
24211    gdb_24212              C1C2CN1C1=NC=CN21       4.17907    1.722670    1.482010   4.8556   73.38 -0.2122  0.0234  0.2357   883.7629  0.128734 -396.890260 -396.884258 -396.883314 -396.920951  24.573 -1603.997090 -1614.451390 -1623.341310 -1493.389216
24212    gdb_24213              C1C2CC1C1=CNC=C21       4.02150    1.552560    1.348840   1.1998   82.78 -0.1985  0.0576  0.2561   974.9777  0.152418 -364.810192 -364.803768 -364.802824 -364.840643  27.400 -1850.962042 -1862.929894 -1873.005806 -1727.448818
24213    gdb_24214              C1C2CC1C1=COC=C21       4.08190    1.552670    1.355630   1.5604   78.17 -0.2157  0.0336  0.2492   954.9192  0.140334 -384.679117 -384.673138 -384.672194 -384.709236  25.632 -1780.982239 -1792.340779 -1801.823695 -1663.998246
24214    gdb_24215              C1C2CN1C1=CNC=C21       4.12638    1.607290    1.384350   2.1644   78.70 -0.2058  0.0518  0.2576   937.9870  0.140587 -380.831152 -380.824847 -380.823903 -380.861541  26.594 -1715.510460 -1726.663805 -1736.146721 -1598.335704
24215    gdb_24216              C1C2CN1C1=COC=C21       4.18819    1.607870    1.391900   1.9397   74.20 -0.2235  0.0276  0.2511   918.1190  0.128482 -400.699104 -400.693261 -400.692317 -400.729120  24.819 -1644.920090 -1655.474791 -1664.364711 -1534.248837
24216    gdb_24217              C1C2OC1C1=CNC=C21       4.20746    1.553890    1.353590   2.8293   74.84 -0.2109  0.0425  0.2534   938.6982  0.128245 -400.724246 -400.718051 -400.717106 -400.754564  25.980 -1660.696921 -1671.030739 -1679.920032 -1550.215176
24217    gdb_24218              C1C2OC1C1=COC=C21       4.27487    1.553140    1.360080   1.6628   70.28 -0.2287  0.0173  0.2460   919.0590  0.115973 -420.591293 -420.585465 -420.584521 -420.621375  24.341 -1589.538655 -1599.214217 -1607.511141 -1485.646383
24218    gdb_24219            C1C2CC3=C(C=CN3)C12       3.83290    1.542810    1.204940   1.7867   82.14 -0.1855  0.0474  0.2328  1027.6398  0.151927 -364.840600 -364.833892 -364.832948 -364.871356  28.130 -1870.043336 -1881.832975 -1891.908887 -1746.721502
24219    gdb_24220            C1C2CC3=C(C=CN3)N12       3.87246    1.610240    1.240960   3.0679   78.46 -0.1857  0.0420  0.2277   987.5325  0.140073 -380.872935 -380.866345 -380.865401 -380.903600  27.305 -1741.729668 -1752.704173 -1762.187089 -1624.728105
24220    gdb_24221            C1C2CC3=C(C=CO3)C12       3.88364    1.559090    1.219420   0.7784   77.71 -0.2026  0.0220  0.2246  1004.1150  0.139458 -384.707758 -384.701339 -384.700395 -384.738360  26.665 -1798.954724 -1810.037160 -1819.520076 -1682.273818
24221    gdb_24222            C1C2CC3=C(C=CO3)N12       3.92504    1.624880    1.253570   1.1695   74.13 -0.2026  0.0164  0.2190   965.4729  0.127613 -400.738852 -400.732564 -400.731620 -400.769351  25.814 -1669.862317 -1680.137777 -1689.027697 -1559.494152
24222    gdb_24223            C1C2CC3=C(N=CN3)C12       3.87109    1.584800    1.233530   3.5224   77.69 -0.1999  0.0330  0.2329   993.6515  0.140640 -380.898206 -380.891739 -380.890795 -380.928823  26.732 -1757.587448 -1768.639137 -1778.122053 -1640.555765
24223    gdb_24224            C1C2CC3=C(N=CN3)N12       3.91362    1.659630    1.273660   4.8062   74.03 -0.1986  0.0264  0.2250   952.8903  0.128819 -396.930855 -396.924517 -396.923573 -396.961372  25.853 -1629.470818 -1639.714275 -1648.604195 -1518.753758
24224    gdb_24225            C1C2CC3=C(N=CO3)C12       3.91821    1.599450    1.246900   1.9389   73.36 -0.2192  0.0050  0.2242   971.3680  0.128089 -400.765805 -400.759575 -400.758631 -400.796304  25.420 -1686.775567 -1697.087423 -1705.977343 -1576.407402
24225    gdb_24226            C1C2CC3=C(N=CO3)N12       3.96310    1.672420    1.284980   2.9539   69.79 -0.2170 -0.0018  0.2153   932.0687  0.116254 -416.796959 -416.790863 -416.789919 -416.827357  24.540 -1557.720811 -1567.227573 -1575.524497 -1453.666642
24226    gdb_24227              C1C2N1CC1=C2C=CN1       4.02774    1.544520    1.217510   2.5436   78.52 -0.1921  0.0399  0.2320  1000.6327  0.140221 -380.873922 -380.867355 -380.866411 -380.904599  27.164 -1742.349020 -1753.337957 -1762.820873 -1625.354987
24227    gdb_24228              C1C2N1CC1=C2C=CO1       4.07932    1.561300    1.232320   1.3011   74.19 -0.2086  0.0137  0.2224   977.3700  0.127692 -400.739778 -400.733490 -400.732546 -400.770306  25.732 -1670.443391 -1680.718851 -1689.608771 -1560.093423
24228    gdb_24229              C1C2N1CC1=C2N=CN1       4.07295    1.585360    1.246250   3.7114   74.21 -0.2055  0.0250  0.2305   967.0974  0.128870 -396.930396 -396.924062 -396.923118 -396.960939  25.795 -1629.182791 -1639.428758 -1648.318678 -1518.482046
24229    gdb_24230              C1C2N1CC1=C2N=CO1       4.12033    1.600520    1.259990   1.4252   70.00 -0.2234 -0.0037  0.2197   945.0394  0.116264 -416.796599 -416.790495 -416.789550 -416.827029  24.518 -1557.494908 -1566.996650 -1575.292946 -1453.460819
24230    gdb_24231              C1C2NC2C2=C1NC=C2       3.92542    1.549090    1.208140   1.8735   78.83 -0.1894  0.0454  0.2348  1006.5101  0.140556 -380.879935 -380.873387 -380.872443 -380.910596  27.258 -1746.122231 -1757.123091 -1766.606007 -1629.118158
24231    gdb_24232              C1C2NC2C2=C1NC=N2       3.96664    1.591800    1.237720   3.4643   74.35 -0.2052  0.0316  0.2367   972.3022  0.129243 -396.937138 -396.930828 -396.929884 -396.967661  25.869 -1633.413457 -1643.674484 -1652.564404 -1522.700162
24232    gdb_24233              C1C2NC2C2=C1OC=C2       3.97844    1.566240    1.223040   1.8452   74.35 -0.2070  0.0200  0.2271   982.8222  0.128038 -400.746577 -400.740305 -400.739361 -400.777095  25.821 -1674.709824 -1684.995324 -1693.885244 -1564.353582
24233    gdb_24234              C1C2NC2C2=C1OC=N2       4.01575    1.607430    1.251580   2.4798   69.99 -0.2251  0.0034  0.2285   949.8419  0.116645 -416.804210 -416.798129 -416.797185 -416.834622  24.579 -1562.270879 -1571.787053 -1580.083977 -1458.225494
24234    gdb_24235            C1C2NC3=C(C=CN3)C12       3.99645    1.566240    1.226380   1.9417   78.47 -0.1629  0.0579  0.2208   997.0392  0.140113 -380.875923 -380.869215 -380.868271 -380.906624  28.056 -1743.604665 -1754.505124 -1763.988040 -1626.625692
24235    gdb_24236            C1C2NC3=C(C=CO3)C12       4.05212    1.586900    1.245180   1.3548   74.38 -0.1759  0.0333  0.2092   972.1054  0.127694 -400.744596 -400.738217 -400.737273 -400.775107  26.543 -1673.466729 -1683.685086 -1692.575006 -1563.106094
24236    gdb_24237            C1C2NC3=C(N=CO3)C12       4.09022    1.626340    1.271360   2.4605   70.32 -0.1906  0.0137  0.2043   940.3201  0.116215 -416.800658 -416.794470 -416.793526 -416.831072  25.319 -1560.041967 -1569.490998 -1577.787922 -1455.997838
24237    gdb_24238              C1C2OC2C2=C1NC=C2       3.97540    1.556780    1.213660   3.0448   74.50 -0.1977  0.0356  0.2333   985.2665  0.127785 -400.764355 -400.757903 -400.756959 -400.794981  26.508 -1685.865679 -1696.038228 -1704.928148 -1575.577208
24238    gdb_24239              C1C2OC2C2=C1NC=N2       4.01823    1.599690    1.243600   4.4221   70.08 -0.2141  0.0225  0.2366   951.3959  0.116440 -416.820683 -416.814464 -416.813520 -416.851171  25.130 -1572.607835 -1582.037413 -1590.334337 -1468.610141
24239    gdb_24240              C1C2OC2C2=C1OC=C2       4.02880    1.573770    1.228230   1.6036   70.08 -0.2156  0.0104  0.2260   961.9536  0.115222 -420.630114 -420.623926 -420.622982 -420.660606  25.100 -1613.899182 -1623.348840 -1631.645764 -1510.264188
24240    gdb_24241              C1C2OC2C2=C1OC=N2       4.06745    1.615310    1.257210   2.5391   65.79 -0.2344 -0.0059  0.2286   929.2386  0.103801 -436.686863 -436.680865 -436.679921 -436.717246  23.865 -1500.905519 -1509.585224 -1517.289152 -1403.579501
24241    gdb_24242            C1C2OC3=C(C=CN3)C12       4.05844    1.599710    1.251070   0.6788   74.12 -0.1742  0.0576  0.2317   969.3770  0.127424 -400.751720 -400.745170 -400.744226 -400.782333  27.129 -1677.937103 -1688.048156 -1696.938076 -1567.640474
24242    gdb_24243            C1C2OC3=C(C=CO3)C12       4.12280    1.621120    1.269760   1.8455   69.89 -0.1907  0.0299  0.2206   945.0297  0.115123 -420.618848 -420.612657 -420.611713 -420.649255  25.473 -1606.829666 -1616.277441 -1624.574365 -1503.141334
24243    gdb_24244            C1C2OC3=C(N=CN3)C12       4.09404    1.641950    1.279290   2.4415   70.00 -0.1890  0.0384  0.2273   936.6102  0.116073 -416.805938 -416.799661 -416.798717 -416.836380  25.702 -1563.355215 -1572.748397 -1581.045321 -1459.328655
24244    gdb_24245            C1C2OC3=C(N=CO3)C12       4.15130    1.662380    1.297270   1.5336   65.88 -0.2069  0.0086  0.2154   913.3490  0.103598 -436.673196 -436.667196 -436.666252 -436.703498  24.272 -1492.329354 -1501.007803 -1508.711731 -1394.952507
24245    gdb_24246            C1C2CC3=C(NC=C3)C12       3.80497    1.551650    1.208860   1.6682   82.46 -0.1833  0.0493  0.2326  1025.9150  0.151938 -364.840779 -364.834066 -364.833122 -364.871543  28.158 -1870.155660 -1881.942162 -1892.018074 -1746.838846
24246    gdb_24247            C1C2CC3=C(NC=C3)N12       3.85640    1.621520    1.246230   0.9242   78.54 -0.1821  0.0505  0.2325   985.2697  0.140111 -380.875243 -380.868660 -380.867716 -380.905888  27.337 -1743.177959 -1754.156856 -1763.639772 -1626.163846
24247    gdb_24248            C1C2CC3=C(NC=N3)C12       3.87915    1.581570    1.233990   3.4246   77.98 -0.1990  0.0343  0.2333   993.3778  0.140637 -380.898781 -380.892312 -380.891368 -380.929402  26.766 -1757.948266 -1768.998699 -1778.481615 -1640.919092
24248    gdb_24249            C1C2CC3=C(OC=C3)C12       3.83425    1.575740    1.225880   0.9112   78.17 -0.2000  0.0237  0.2237  1001.5585  0.139457 -384.707690 -384.701260 -384.700316 -384.738304  26.701 -1798.912053 -1809.987587 -1819.470503 -1682.238677
24249    gdb_24250            C1C2CC3=C(OC=C3)N12       3.88544    1.650880    1.265820   2.1167   74.35 -0.1984  0.0237  0.2220   960.5867  0.127677 -400.741331 -400.735041 -400.734097 -400.771824  25.831 -1671.417912 -1681.692117 -1690.582037 -1561.045982
24250    gdb_24251            C1C2CC3=C(OC=N3)C12       3.90526    1.604160    1.249980   1.9438   73.78 -0.2177  0.0063  0.2240   970.2091  0.128081 -400.766168 -400.759934 -400.758990 -400.796672  25.456 -1687.003353 -1697.312699 -1706.202619 -1576.638325
24251    gdb_24252            C1C2CC3=C(OC=N3)N12       3.96092    1.676910    1.287400   1.7804   70.10 -0.2153  0.0052  0.2204   931.2795  0.116233 -416.797866 -416.791767 -416.790823 -416.828250  24.621 -1558.289962 -1567.794841 -1576.091765 -1454.227007
24252    gdb_24253              C1C2N1CC1=C2NC=C1       4.00571    1.550960    1.219990   2.5461   78.84 -0.1901  0.0394  0.2295   999.6311  0.140207 -380.873708 -380.867135 -380.866190 -380.904393  27.197 -1742.214733 -1753.199905 -1762.682194 -1625.225720
24253    gdb_24254              C1C2N1CC1=C2NC=N1       4.08452    1.581440    1.245640   3.7500   74.46 -0.2048  0.0245  0.2293   967.3282  0.128842 -396.930464 -396.924124 -396.923180 -396.961015  25.839 -1629.225462 -1639.467664 -1648.357584 -1518.529737
24254    gdb_24255              C1C2N1CC1=C2OC=C1       4.03701    1.574640    1.237160   1.2303   74.61 -0.2064  0.0136  0.2200   975.5651  0.127687 -400.739348 -400.733053 -400.732109 -400.769886  25.759 -1670.173562 -1680.444629 -1689.334549 -1559.829869
24255    gdb_24256              C1C2N1CC1=C2OC=N1       4.11295    1.603410    1.261770   1.4791   70.34 -0.2223 -0.0038  0.2184   944.4502  0.116247 -416.796459 -416.790350 -416.789406 -416.826894  24.551 -1557.407057 -1566.905661 -1575.202585 -1453.376105
24256    gdb_24257              C1C2NC2C2=C1C=CN2       3.89486    1.557010    1.210830   2.3467   79.25 -0.1890  0.0413  0.2303  1005.5234  0.140518 -380.879167 -380.872605 -380.871661 -380.909839  27.309 -1745.640304 -1756.632379 -1766.115295 -1628.643134
24257    gdb_24258              C1C2NC2C2=C1C=CO2       3.92769    1.581100    1.228530   1.6803   74.83 -0.2063  0.0169  0.2232   981.0303  0.128020 -400.745559 -400.739279 -400.738335 -400.776083  25.851 -1674.071020 -1684.351500 -1693.241420 -1563.718543
24258    gdb_24259              C1C2NC2C2=C1N=CN2       3.97143    1.588490    1.236970   4.0135   74.65 -0.2052  0.0277  0.2329   972.5603  0.129199 -396.936904 -396.930583 -396.929638 -396.967442  25.921 -1633.266620 -1643.520745 -1652.410037 -1522.562737
24259    gdb_24260              C1C2NC2C2=C1N=CO2       4.00127    1.611040    1.253630   2.7798   70.34 -0.2248  0.0006  0.2254   949.2954  0.116622 -416.803704 -416.797618 -416.796674 -416.834124  24.609 -1561.953360 -1571.466396 -1579.763320 -1457.912995
24260    gdb_24261            C1C2NC3=C(NC=C3)C12       3.94205    1.578230    1.232450   1.8040   78.91 -0.1628  0.0485  0.2113   994.2068  0.140156 -380.875506 -380.868801 -380.867857 -380.906237  28.044 -1743.342994 -1754.245335 -1763.728251 -1626.382846
24261    gdb_24262            C1C2NC3=C(NC=N3)C12       4.01840    1.615390    1.264430   3.4237   74.49 -0.1729  0.0322  0.2051   959.3852  0.128924 -396.935213 -396.928774 -396.927830 -396.965793  26.582 -1632.205502 -1642.385581 -1651.275501 -1521.527975
24262    gdb_24263            C1C2NC3=C(OC=C3)C12       3.97807    1.600520    1.247680   1.3530   74.70 -0.1784  0.0232  0.2015   970.9185  0.127747 -400.741475 -400.735105 -400.734161 -400.772013  26.470 -1671.508273 -1681.732278 -1690.622198 -1561.164581
24263    gdb_24264            C1C2NC3=C(OC=N3)C12       4.05417    1.635100    1.277770   2.1081   70.36 -0.1898  0.0044  0.1942   937.6482  0.116372 -416.801063 -416.794878 -416.793934 -416.831517  25.217 -1560.296108 -1569.747021 -1578.043945 -1456.277079
24264    gdb_24265              C1C2OC2C2=C1C=CN2       3.94532    1.565110    1.216970   2.2464   74.93 -0.1978  0.0295  0.2273   984.0335  0.127756 -400.763489 -400.757027 -400.756083 -400.794118  26.550 -1685.322257 -1695.488530 -1704.378450 -1575.035667
24265    gdb_24266              C1C2OC2C2=C1C=CO2       3.97975    1.588990    1.234680   1.9975   70.58 -0.2155  0.0050  0.2205   959.9253  0.115218 -420.628809 -420.622621 -420.621676 -420.659296  25.114 -1613.080283 -1622.529941 -1630.826238 -1509.442152
24266    gdb_24267              C1C2OC2C2=C1N=CN2       4.02256    1.596820    1.243030   3.2968   70.35 -0.2143  0.0163  0.2306   951.4091  0.116403 -416.820579 -416.814351 -416.813407 -416.851080  25.178 -1572.542574 -1581.966504 -1590.263428 -1468.553038
24267    gdb_24268              C1C2OC2C2=C1N=CO2       4.05353    1.619360    1.259760   1.8149   66.12 -0.2344 -0.0108  0.2237   928.4674  0.103792 -436.686266 -436.680267 -436.679323 -436.716654  23.881 -1500.530896 -1509.209973 -1516.913901 -1403.208015
24268    gdb_24269            C1C2OC3=C(NC=C3)C12       4.01365    1.606790    1.252730   2.7911   74.87 -0.1774  0.0422  0.2197   968.2665  0.127539 -400.750733 -400.744208 -400.743264 -400.781363  27.012 -1677.317752 -1687.444492 -1696.334412 -1567.031790
24269    gdb_24270            C1C2OC3=C(NC=N3)C12       4.10352    1.644800    1.284680   4.6072   70.45 -0.1904  0.0246  0.2150   934.1895  0.116360 -416.809859 -416.803623 -416.802679 -416.840312  25.467 -1565.815678 -1575.234588 -1583.531512 -1461.796021
24270    gdb_24271            C1C2OC3=C(OC=C3)C12       4.04207    1.630600    1.269100   0.7078   70.75 -0.1940  0.0162  0.2102   944.8476  0.115121 -420.615451 -420.609269 -420.608325 -420.645877  25.423 -1604.698018 -1614.151441 -1622.448365 -1501.021608
24271    gdb_24272            C1C2OC3=C(OC=N3)C12       4.12755    1.667630    1.300640   2.7193   66.40 -0.2086 -0.0041  0.2045   911.6991  0.103788 -436.674329 -436.668350 -436.667406 -436.704651  24.102 -1493.040321 -1501.731948 -1509.435876 -1395.676025
24272    gdb_24273              C1C2CC3=CC=CN3C12       3.82095    1.616630    1.254960   2.0926   82.15 -0.1932  0.0469  0.2401  1000.3213  0.151670 -364.842993 -364.836412 -364.835468 -364.873765  27.499 -1871.544965 -1883.414298 -1893.490210 -1748.233171
24273    gdb_24274              C1C2CC3=CN=CN3C12       3.93814    1.609870    1.260240   4.2448   77.28 -0.2127  0.0344  0.2471   977.5840  0.140630 -380.900378 -380.894022 -380.893078 -380.931034  26.040 -1758.950398 -1770.071740 -1779.554656 -1641.943187
24274    gdb_24275              C1C2CC3=NC=CN3C12       3.90334    1.646390    1.278610   3.7813   77.26 -0.2112  0.0346  0.2459   969.7047  0.140427 -380.903121 -380.896755 -380.895810 -380.933750  26.191 -1760.671655 -1771.786722 -1781.269010 -1643.647501
24275    gdb_24276              C1C2NC3=CC=CN3C12       3.95048    1.647190    1.281900   2.5317   78.32 -0.1711  0.0545  0.2256   968.5746  0.139873 -380.879520 -380.872965 -380.872020 -380.910223  27.403 -1745.861815 -1756.858283 -1766.340571 -1628.884097
24276    gdb_24277              C1C2OC3=CC=CN3C12       4.03452    1.671960    1.298810   2.7457   74.21 -0.1839  0.0511  0.2350   945.1923  0.127167 -400.753415 -400.747035 -400.746091 -400.784032  26.372 -1679.000731 -1689.218460 -1698.108380 -1568.706612
24277    gdb_24278              C1C2OC3=CN=CN3C12       4.17336    1.663320    1.303830   4.6425   69.79 -0.2028  0.0354  0.2382   923.0252  0.116101 -416.808855 -416.802735 -416.801790 -416.839303  24.858 -1565.185659 -1574.677360 -1582.973656 -1461.162864
24278    gdb_24279              C1C2OC3=NC=CN3C12       4.13590    1.707780    1.328180   4.7541   69.28 -0.2054  0.0396  0.2451   913.6606  0.116073 -416.815455 -416.809329 -416.808385 -416.845901  24.892 -1569.327218 -1578.815154 -1587.112078 -1465.303168
24279    gdb_24280              C1C2CC3=CNC=C3C12       3.86022    1.523640    1.195070   1.4858   82.29 -0.1949  0.0466  0.2415  1032.0694  0.151938 -364.842363 -364.835645 -364.834701 -364.873103  28.254 -1871.149634 -1882.932998 -1893.008910 -1747.817760
24280    gdb_24281              C1C2CC3=CNC=C3N12       3.89737    1.592340    1.233550   2.2083   78.54 -0.1949  0.0431  0.2380   990.6844  0.140113 -380.876015 -380.869432 -380.868488 -380.906636  27.406 -1743.662396 -1754.641293 -1764.124209 -1626.633222
24281    gdb_24282              C1C2CC3=COC=C3C12       3.92087    1.520540    1.198370   1.2934   77.70 -0.2124  0.0215  0.2340  1012.9692  0.139603 -384.709614 -384.703214 -384.702270 -384.740198  26.686 -1800.119381 -1811.213740 -1820.696656 -1683.427179
24282    gdb_24283              C1C2CC3=COC=C3N12       3.95613    1.589480    1.237280   1.9609   74.10 -0.2137  0.0177  0.2315   971.9021  0.127757 -400.742359 -400.736104 -400.735160 -400.772810  25.820 -1672.062991 -1682.359159 -1691.249079 -1561.664706
24283    gdb_24284              C1C2N1CC1=COC=C21       4.12027    1.523810    1.212230   0.7412   74.18 -0.2197  0.0123  0.2319   985.1987  0.127861 -400.742489 -400.736227 -400.735283 -400.772991  25.735 -1672.144568 -1682.436343 -1691.326263 -1561.778285
24284    gdb_24285              C1C2NC2C2=CNC=C12       3.95472    1.529500    1.197260   1.6781   78.96 -0.1980  0.0440  0.2419  1011.2561  0.140561 -380.881586 -380.875027 -380.874083 -380.912230  27.386 -1747.158248 -1758.152206 -1767.635122 -1630.143508
24285    gdb_24286              C1C2NC2C2=COC=C12       4.01913    1.526930    1.200830   2.1820   74.33 -0.2154  0.0190  0.2344   991.9813  0.128180 -400.748426 -400.742173 -400.741229 -400.778918  25.848 -1675.870089 -1686.167511 -1695.057431 -1565.497531
24286    gdb_24287              C1C2NC3=CNC=C3C12       4.00198    1.552140    1.220930   1.4008   78.96 -0.1724  0.0502  0.2226   999.1313  0.140148 -380.879559 -380.872820 -380.871876 -380.910252  28.225 -1745.886288 -1756.767294 -1766.250210 -1628.902295
24287    gdb_24288              C1C2NC3=COC=C3C12       4.06823    1.549620    1.225390   1.9271   74.60 -0.1920  0.0266  0.2185   979.7760  0.127969 -400.747319 -400.740998 -400.740053 -400.777740  26.501 -1675.175436 -1685.430188 -1694.319481 -1564.758325
24288    gdb_24289              C1C2OC2C2=CNC=C12       4.00310    1.539800    1.204480   2.9722   74.79 -0.2071  0.0371  0.2442   988.9424  0.127831 -400.766482 -400.760031 -400.759087 -400.797079  26.590 -1687.200391 -1697.373567 -1706.263487 -1576.893721
24289    gdb_24290              C1C2OC2C2=COC=C12       4.06620    1.538500    1.208820   1.7725   70.31 -0.2251  0.0112  0.2362   969.4605  0.115424 -420.632443 -420.626289 -420.625345 -420.662895  25.064 -1615.360651 -1624.831644 -1633.128568 -1511.700556
24290    gdb_24291              C1C2OC3=CNC=C3C12       4.08759    1.578040    1.239090   1.9145   74.88 -0.1883  0.0436  0.2319   973.9429  0.127583 -400.754818 -400.748291 -400.747347 -400.785383  27.116 -1679.881126 -1690.006611 -1698.896531 -1569.554376
24291    gdb_24292              C1C2OC3=COC=C3C12       4.15689    1.575430    1.243300   1.9221   70.59 -0.2080  0.0189  0.2269   954.9009  0.115388 -420.621141 -420.615031 -420.614087 -420.651449  25.344 -1608.268544 -1617.767148 -1626.064072 -1504.518088
24292    gdb_24293              C1C2CN3C=CC=C3C12       3.90217    1.587950    1.238300   2.1721   82.57 -0.1887  0.0441  0.2329  1008.3370  0.151909 -364.844634 -364.838025 -364.837080 -364.875432  27.456 -1872.574707 -1884.426470 -1894.501754 -1749.279229
24293    gdb_24294              C1C2CN3C=CC=C3N12       3.93914    1.658940    1.278040   2.8392   78.80 -0.1893  0.0407  0.2300   968.3092  0.139984 -380.877323 -380.870835 -380.869891 -380.908033  26.632 -1744.483178 -1755.521688 -1765.004604 -1627.509852
24294    gdb_24295              C1C2CN3C=CN=C3C12       3.94241    1.633140    1.268940   3.8758   77.59 -0.2074  0.0323  0.2397   974.5422  0.140724 -380.904406 -380.898022 -380.897078 -380.935047  26.115 -1761.478004 -1772.581776 -1782.064692 -1644.461381
24295    gdb_24296              C1C2CN3C=CN=C3N12       3.97547    1.712160    1.312290   4.7971   73.80 -0.2088  0.0295  0.2383   934.2800  0.128809 -396.937041 -396.930781 -396.929837 -396.967597  25.255 -1633.352589 -1643.644991 -1652.534911 -1522.660001
24296    gdb_24297              C1C2CN3C=NC=C3C12       4.01542    1.583100    1.245700   4.3037   77.67 -0.2079  0.0314  0.2393   984.5901  0.140886 -380.901992 -380.895618 -380.894674 -380.932658  25.990 -1759.963197 -1771.073244 -1780.556160 -1642.962262
24297    gdb_24298              C1C2NC2C2=CC=CN12       3.99824    1.594660    1.240560   2.7858   79.53 -0.1938  0.0367  0.2305   987.6429  0.140490 -380.883286 -380.876846 -380.875902 -380.913958  26.601 -1748.225014 -1759.293645 -1768.776561 -1631.227843
24298    gdb_24299              C1C2NC2C2=CN=CN12       4.11999    1.590080    1.248420   4.8414   74.55 -0.2132  0.0248  0.2381   963.6446  0.129449 -396.940440 -396.934230 -396.933286 -396.970992  25.142 -1635.485492 -1645.809270 -1654.699190 -1524.790394
24299    gdb_24300              C1C2NC2C2=NC=CN12       4.04011    1.641140    1.272480   4.2064   74.47 -0.2120  0.0244  0.2364   953.5524  0.129264 -396.942277 -396.936058 -396.935114 -396.972796  25.276 -1636.638226 -1646.956356 -1655.846276 -1525.922420
24300    gdb_24301              C1C2OC2C2=CC=CN12       4.04140    1.605680    1.248290   2.3195   75.36 -0.2036  0.0224  0.2260   965.7640  0.127708 -400.766885 -400.760539 -400.759594 -400.797521  25.847 -1687.453277 -1697.692342 -1706.581634 -1577.171080
24301    gdb_24302              C1C2OC2C2=CN=CN12       4.16552    1.601280    1.256260   3.8278   70.48 -0.2238  0.0105  0.2344   941.8805  0.116638 -416.823374 -416.817254 -416.816310 -416.853893  24.395 -1574.296462 -1583.788163 -1592.085087 -1470.318220
24302    gdb_24303              C1C2OC2C2=NC=CN12       4.08554    1.652300    1.280310   4.0371   70.40 -0.2214  0.0094  0.2308   932.2185  0.116443 -416.824512 -416.818386 -416.817442 -416.854996  24.528 -1575.010567 -1584.498503 -1592.795427 -1471.010363
24303    gdb_24304              C1C2CCC3=C2N1C=C3       2.91442    2.191250    1.431240   1.9133   81.64 -0.1970 -0.0033  0.1937   911.1966  0.151561 -364.773937 -364.767491 -364.766547 -364.804503  26.872 -1828.211703 -1840.165750 -1850.241662 -1704.770643
24304    gdb_24305              C1C2CCC3=C2N1C=N3       2.93029    2.259290    1.467480   3.0971   76.94 -0.2084 -0.0213  0.1870   880.4817  0.139843 -380.824661 -380.818314 -380.817370 -380.855244  25.894 -1711.437299 -1722.564288 -1732.047204 -1594.384280
24305    gdb_24306              C1C2CNC3=C2N1C=C3       3.02379    2.216050    1.459070   1.6503   78.12 -0.1932 -0.0074  0.1857   880.2322  0.139765 -380.806300 -380.799832 -380.798888 -380.837092  26.476 -1699.915606 -1710.966667 -1720.449583 -1582.993736
24306    gdb_24307              C1C2CNC3=C2N1C=N3       3.11668    2.263100    1.502730   3.0247   73.98 -0.1949 -0.0212  0.1737   847.4756  0.128031 -396.859130 -396.852779 -396.851835 -396.889637  25.654 -1584.462735 -1594.698034 -1603.587954 -1473.739399
24307    gdb_24308              C1C2COC3=C2N1C=C3       3.06628    2.254830    1.488020   2.4173   74.13 -0.1950 -0.0165  0.1785   854.0581  0.127265 -400.680551 -400.674335 -400.673391 -400.710969  25.410 -1633.277915 -1643.598556 -1652.488476 -1522.858921
24308    gdb_24309              C1C2COC3=C2N1C=N3       3.09360    2.336370    1.533610   3.8140   69.49 -0.2068 -0.0350  0.1718   822.1685  0.115806 -416.733579 -416.727541 -416.726597 -416.763862  24.256 -1517.949291 -1527.492448 -1535.789372 -1413.822958
24309    gdb_24310              C1C2NCC3=C2N1C=N3       3.02464    2.304980    1.500490   2.8095   73.85 -0.2079 -0.0277  0.1802   848.5249  0.128381 -396.861715 -396.855506 -396.854561 -396.892040  25.381 -1586.084846 -1596.409251 -1605.298544 -1475.247304
24310    gdb_24311              C1C2OCC3=C2N1C=C3       3.09583    2.228240    1.482800   1.1129   74.27 -0.2137 -0.0225  0.1911   855.6265  0.127486 -400.687348 -400.681170 -400.680226 -400.717679  25.296 -1637.543094 -1647.887580 -1656.777500 -1527.069507
24311    gdb_24312              C1C2OCC3=C2N1C=N3       3.11034    2.302490    1.523850   1.9251   69.76 -0.2267 -0.0402  0.1865   824.6433  0.115803 -416.737619 -416.731573 -416.730629 -416.767889  24.286 -1520.484427 -1530.022564 -1538.319488 -1416.349936
24312    gdb_24313              C1C2CCC3=CC=C1N23       2.71571    2.363930    1.463400   2.1936   82.71 -0.1841  0.0002  0.1843   900.4025  0.151793 -364.783093 -364.776757 -364.775813 -364.813424  26.757 -1833.957176 -1845.980248 -1856.056160 -1710.368651
24313    gdb_24314              C1C2CCC3=CN=C1N23       2.78085    2.397260    1.507660   3.5707   77.56 -0.2021 -0.0171  0.1850   868.1755  0.140252 -380.836982 -380.830821 -380.829877 -380.867191  25.669 -1719.168837 -1730.412543 -1739.895459 -1601.881130
24314    gdb_24315              C1C2CCC3=NC=C1N23       2.72041    2.451000    1.503010   3.5344   77.57 -0.2021 -0.0159  0.1861   869.3242  0.140282 -380.835686 -380.829505 -380.828560 -380.865942  25.672 -1718.355585 -1729.586741 -1739.069030 -1601.097371
24315    gdb_24316              C1C2CNC3=CC=C1N23       2.76937    2.410020    1.489170   2.1857   79.15 -0.1866 -0.0097  0.1770   871.0707  0.140234 -380.813353 -380.807129 -380.806185 -380.843609  26.151 -1704.341427 -1715.545600 -1725.028516 -1587.083213
24316    gdb_24317              C1C2COC3=CC=C1N23       2.81966    2.434290    1.505100   2.6176   75.17 -0.1832 -0.0144  0.1688   849.4844  0.127359 -400.685180 -400.679046 -400.678102 -400.715413  25.394 -1636.182654 -1646.554751 -1655.444671 -1525.647571
24317    gdb_24318              C1C2COC3=CN=C1N23       2.89583    2.460040    1.547750   3.5414   70.42 -0.2019 -0.0331  0.1689   818.8627  0.115703 -416.736550 -416.730595 -416.729651 -416.766663  24.325 -1519.813620 -1529.408860 -1537.705784 -1415.580610
24318    gdb_24319              C1C2COC3=NC=C1N23       2.83389    2.521830    1.541930   4.2539   69.93 -0.2031 -0.0280  0.1751   820.8037  0.115938 -416.739628 -416.733655 -416.732710 -416.769817  24.197 -1521.745093 -1531.329038 -1539.625334 -1417.559774
24319    gdb_24320               c1ccc2c[nH]cc2c1       3.90582    1.610430    1.140280   2.6893   87.37 -0.1769 -0.0154  0.1615  1012.3447  0.129333 -363.699057 -363.692794 -363.691850 -363.729327  26.500 -1781.566449 -1791.858225 -1800.748145 -1671.310608
24320    gdb_24321               c1cc2c[nH]cc2nc1       3.94645    1.671440    1.174150   3.3966   83.19 -0.1922 -0.0336  0.1586   974.2950  0.117883 -379.748128 -379.742072 -379.741128 -379.778278  25.249 -1663.754772 -1673.287261 -1681.584185 -1559.801004
24321    gdb_24322               c1cncc2c1c[nH]c2       4.04979    1.616170    1.155170   4.8738   82.36 -0.1932 -0.0303  0.1629   983.5834  0.117946 -379.746988 -379.740899 -379.739955 -379.777203  25.213 -1663.039412 -1672.551193 -1680.848117 -1559.126432
24322    gdb_24323               c1c2cncnc2c[nH]1       4.10075    1.675710    1.189600   5.1695   77.77 -0.2092 -0.0481  0.1611   946.1393  0.106366 -395.798794 -395.792874 -395.791930 -395.828920  24.087 -1546.943972 -1555.672622 -1563.376550 -1449.352517
24323    gdb_24324               c1cnc2c[nH]cc2n1       3.98128    1.732590    1.207230   2.9741   79.40 -0.2063 -0.0556  0.1507   938.1426  0.106097 -395.793087 -395.787209 -395.786265 -395.823130  24.174 -1543.362778 -1552.117784 -1559.821712 -1445.719240
24324    gdb_24325                  c1ccc2cocc2c1       3.95060    1.609530    1.143610   0.3088   82.62 -0.1930 -0.0403  0.1527   993.5999  0.116607 -383.560624 -383.554543 -383.553599 -383.590845  25.280 -1706.969435 -1716.486864 -1724.783788 -1603.420409
24325    gdb_24326                  c1cc2cocc2nc1       3.99163    1.670550    1.177680   2.1062   78.42 -0.2090 -0.0582  0.1508   955.8715  0.105078 -399.607997 -399.602110 -399.601166 -399.638105  24.075 -1588.092247 -1596.842233 -1604.546161 -1490.849687
24326    gdb_24327                  c1cncc2c1coc2       4.10134    1.613740    1.158080   1.9740   77.76 -0.2100 -0.0563  0.1537   965.3475  0.105072 -399.606524 -399.600587 -399.599643 -399.636706  24.111 -1587.167926 -1595.886536 -1603.590464 -1489.971802
24327    gdb_24328                  c1c2cocc2ncn1       4.15344    1.673020    1.192630   2.4651   73.17 -0.2268 -0.0740  0.1528   928.2649  0.093416 -415.656533 -415.650753 -415.649809 -415.686635  23.027 -1469.944853 -1477.872801 -1484.983733 -1379.075902
24328    gdb_24329                  c1cnc2cocc2n1       4.02620    1.731250    1.210670   0.1166   74.56 -0.2236 -0.0799  0.1437   920.1879  0.093204 -415.650976 -415.645249 -415.644305 -415.680987  23.065 -1466.457785 -1474.418992 -1481.529924 -1375.531731
24329    gdb_24330            c1c2c(c[nH]1)CC=CC2       3.50707    1.533340    1.080850   1.8371   83.32 -0.1951  0.0416  0.2367  1087.6529  0.151545 -364.868499 -364.861342 -364.860398 -364.900115  28.918 -1887.550210 -1899.058097 -1909.134009 -1764.768034
24330    gdb_24331               c1c2c(co1)CC=CC2       3.54710    1.530800    1.083360   0.8792   78.77 -0.2134  0.0198  0.2332  1068.8107  0.139180 -384.736086 -384.729214 -384.728270 -384.767624  27.399 -1816.730799 -1827.528974 -1837.011890 -1700.637241
24331    gdb_24332            c1c2c(c[nH]1)NC=NC2       3.77900    1.575380    1.123050   3.9803   77.12 -0.1826  0.0321  0.2147  1019.4484  0.128815 -396.974038 -396.966967 -396.966023 -397.005445  27.967 -1656.568539 -1666.352032 -1675.241952 -1546.409962
24332    gdb_24333               c1c2c(co1)NC=NC2       3.83715    1.569940    1.123640   2.0767   72.87 -0.2021  0.0109  0.2130  1001.8367  0.116443 -416.841334 -416.834567 -416.833622 -416.872718  26.381 -1585.566523 -1594.652226 -1602.948523 -1482.131077
24333    gdb_24334            c1c2c(c[nH]1)OC=NC2       3.79671    1.614750    1.140790   3.5302   72.21 -0.2048  0.0223  0.2271   992.6767  0.116592 -416.847956 -416.841279 -416.840335 -416.879091  26.304 -1589.721888 -1598.864067 -1607.160991 -1486.130192
24334    gdb_24335               c1c2c(co1)OC=NC2       3.84729    1.611860    1.143870   0.7806   68.00 -0.2245  0.0022  0.2267   974.1386  0.104216 -436.713405 -436.707069 -436.706125 -436.744341  24.704 -1517.560863 -1526.028469 -1533.732397 -1420.581857
24335    gdb_24336            c1c2c(c[nH]1)C=CCC2       3.56523    1.526990    1.100710   1.9644   87.00 -0.1876  0.0122  0.1998  1079.8858  0.151961 -364.872590 -364.865568 -364.864624 -364.903690  28.887 -1890.117349 -1901.709950 -1911.785862 -1767.011378
24336    gdb_24337               c1c2c(co1)C=CCC2       3.60394    1.525200    1.103330   1.0062   82.05 -0.2071 -0.0058  0.2013  1060.9974  0.139651 -384.740024 -384.733313 -384.732368 -384.770985  27.310 -1819.201929 -1830.101133 -1839.583422 -1702.746299
24337    gdb_24338            c1c2c(c[nH]1)NCC=C2       3.64769    1.570170    1.124090   1.8280   83.42 -0.1863  0.0089  0.1952  1043.9973  0.140409 -380.908920 -380.901924 -380.900980 -380.940040  28.555 -1764.310579 -1775.030316 -1784.513232 -1647.594533
24338    gdb_24339               c1c2c(co1)NCC=C2       3.69742    1.562770    1.119860   1.6045   78.68 -0.2003 -0.0085  0.1918  1029.3848  0.127881 -400.776046 -400.769217 -400.768273 -400.807374  27.196 -1693.201887 -1703.137865 -1712.027785 -1583.353927
24339    gdb_24340            c1c2c(c[nH]1)OCC=C2       3.70923    1.605030    1.140180   1.9583   80.07 -0.1876  0.0019  0.1895  1017.4208  0.127687 -400.786132 -400.779247 -400.778303 -400.817223  27.650 -1699.530943 -1709.431780 -1718.321700 -1589.534263
24340    gdb_24341               c1c2c(co1)OCC=C2       3.75372    1.600280    1.139320   1.7782   75.38 -0.2095 -0.0167  0.1928  1000.9974  0.115424 -420.652582 -420.646039 -420.645095 -420.683546  25.972 -1627.998054 -1637.224947 -1645.521871 -1524.659245
24341    gdb_24342            c1c2c(c[nH]1)N=COC2       3.83106    1.594240    1.137350   3.3181   74.52 -0.1971  0.0098  0.2069   994.9714  0.116666 -416.851716 -416.844978 -416.844033 -416.883149  26.165 -1592.081322 -1601.185222 -1609.481519 -1488.676624
24342    gdb_24343               c1c2c(co1)N=COC2       3.88265    1.590560    1.138340   2.0908   70.03 -0.2173 -0.0086  0.2087   977.2646  0.104240 -436.717380 -436.710918 -436.709974 -436.748895  24.617 -1520.055211 -1528.443752 -1536.147680 -1423.439533
24343    gdb_24344             c1c2c(c[nH]1)COCC2       3.51696    1.485960    1.083490   2.8015   78.10 -0.2000  0.0418  0.2418  1086.0736  0.151692 -401.989094 -401.981947 -401.981003 -402.020520  28.766 -1826.548805 -1838.062340 -1848.138252 -1703.391378
24344    gdb_24345                c1c2c(co1)COCC2       3.55922    1.483320    1.086160   0.8728   73.57 -0.2182  0.0157  0.2339  1066.8882  0.139302 -421.856180 -421.849329 -421.848385 -421.887460  27.258 -1755.415012 -1766.225737 -1775.708653 -1638.903533
24345    gdb_24346             c1c2c(c[nH]1)CCCC2       3.32181    1.465770    1.061020   1.5404   85.27 -0.1924  0.0480  0.2404  1142.9310  0.175626 -366.074954 -366.067556 -366.066612 -366.106535  30.385 -2016.759960 -2029.893724 -2041.155628 -1880.584860
24346    gdb_24347                c1c2c(co1)CCCC2       3.35827    1.463240    1.063390   1.1959   80.61 -0.2103  0.0223  0.2326  1123.7011  0.163270 -385.942982 -385.935879 -385.934935 -385.974434  28.865 -1946.217281 -1958.647607 -1969.316515 -1816.698796
24347    gdb_24348             c1c2c(c[nH]1)NCCC2       3.38918    1.507740    1.085940   1.4278   82.08 -0.1724  0.0499  0.2223  1105.3947  0.164041 -382.113150 -382.105742 -382.104797 -382.144723  30.269 -1892.124123 -1904.362431 -1915.030711 -1762.321376
24348    gdb_24349             c1c2c(c[nH]1)NCCN2       3.45509    1.549950    1.109400   0.6433   78.75 -0.1720  0.0518  0.2238  1069.2245  0.152595 -398.150406 -398.143068 -398.142124 -398.181879  29.931 -1766.898427 -1778.291480 -1788.367392 -1643.410303
24349    gdb_24350                c1c2c(co1)NCCC2       3.43344    1.504310    1.089040   2.0281   77.70 -0.1863  0.0269  0.2132  1086.3061  0.151604 -401.981552 -401.974382 -401.973438 -402.013089  28.889 -1821.816132 -1833.315234 -1843.391146 -1698.728359
24350    gdb_24351                c1c2c(co1)NCCN2       3.50512    1.544880    1.110990   2.2048   74.48 -0.1859  0.0281  0.2140  1051.2334  0.140171 -418.018504 -418.011448 -418.010504 -418.049912  28.476 -1696.399673 -1707.081131 -1716.564047 -1579.608325
24351    gdb_24352             c1c2c(c[nH]1)OCCC2       3.43294    1.545060    1.105650   1.5992   78.36 -0.1824  0.0479  0.2302  1075.4495  0.151567 -401.991516 -401.984327 -401.983383 -402.022892  29.130 -1828.068631 -1839.555811 -1849.631723 -1704.879830
24352    gdb_24353             c1c2c(c[nH]1)OCCN2       3.49921    1.588150    1.129800   1.5569   75.02 -0.1809  0.0500  0.2310  1039.5246  0.140039 -418.027752 -418.020599 -418.019654 -418.059064  28.867 -1702.202876 -1712.823466 -1722.305755 -1585.351288
24353    gdb_24354             c1c2c(c[nH]1)OCCO2       3.54013    1.626730    1.149820   0.7392   71.23 -0.1889  0.0499  0.2388  1010.6016  0.127392 -437.904362 -437.897353 -437.896409 -437.935574  27.898 -1637.045479 -1646.867878 -1655.757798 -1526.868704
24354    gdb_24355                c1c2c(co1)OCCC2       3.47524    1.541690    1.108180   2.2375   73.98 -0.2011  0.0227  0.2238  1056.7534  0.139317 -421.858797 -421.851966 -421.851022 -421.889990  27.457 -1757.057203 -1767.880478 -1777.363394 -1640.491131
24355    gdb_24356                c1c2c(co1)OCCN2       3.54935    1.583710    1.132130   2.6663   70.84 -0.1960  0.0261  0.2220  1021.3139  0.127792 -437.895130 -437.888350 -437.887406 -437.926242  27.216 -1631.252316 -1641.218414 -1650.108334 -1521.012790
24356    gdb_24357                c1c2c(co1)OCCO2       3.58905    1.622560    1.152470   2.0776   67.15 -0.2059  0.0249  0.2307   992.4418  0.115337 -457.771000 -457.764467 -457.763523 -457.801906  26.007 -1565.630562 -1574.863102 -1583.160026 -1461.999334
24357    gdb_24358             c1c2c(c[nH]1)OCOC2       3.65087    1.566240    1.129930   2.8293   70.73 -0.1936  0.0390  0.2326  1019.4286  0.127952 -437.910849 -437.903994 -437.903050 -437.941994  27.274 -1641.116130 -1651.035165 -1659.925085 -1530.897312
24358    gdb_24359                c1c2c(co1)OCOC2       3.69995    1.562810    1.132700   1.5653   66.51 -0.2123  0.0134  0.2258  1000.8912  0.115634 -457.776960 -457.770454 -457.769510 -457.807920  25.636 -1569.370516 -1578.619999 -1586.916923 -1465.773173
24359    gdb_24360              c1c[nH]c2c1CCC=C2       3.55408    1.549460    1.108950   1.4784   88.20 -0.1756 -0.0015  0.1741  1074.6474  0.151813 -364.872807 -364.865784 -364.864839 -364.903927  28.839 -1890.253518 -1901.845492 -1911.920777 -1767.160098
24360    gdb_24361            c1[nH]c2c(n1)CCC=C2       3.59147    1.588170    1.130940   3.0745   82.79 -0.1887 -0.0109  0.1777  1041.4124  0.140469 -380.932203 -380.925398 -380.924454 -380.963223  27.490 -1778.920872 -1789.760462 -1799.243378 -1662.142074
24361    gdb_24362                 c1coc2c1CCC=C2       3.58467    1.570260    1.121020   0.9466   83.53 -0.1899 -0.0173  0.1726  1051.2369  0.139306 -384.740818 -384.734053 -384.733108 -384.771835  27.400 -1819.700171 -1830.565490 -1840.047778 -1703.279682
24362    gdb_24363               c1nc2c(o1)C=CCC2       3.61795    1.608760    1.142310   1.5992   78.29 -0.2042 -0.0281  0.1761  1018.9422  0.127913 -400.801171 -400.794582 -400.793638 -400.832119  26.170 -1708.968051 -1719.054630 -1727.944550 -1598.881637
24363    gdb_24364              c1c[nH]c2c1NCC=C2       3.64306    1.595670    1.137660   1.8963   84.81 -0.1706 -0.0009  0.1696  1035.8683  0.140199 -380.909905 -380.902914 -380.901970 -380.940976  28.574 -1764.928676 -1775.651550 -1785.134466 -1648.181881
24364    gdb_24365            c1[nH]c2c(n1)NCC=C2       3.72442    1.636550    1.158760   2.5375   80.30 -0.1630 -0.0063  0.1567  1003.7161  0.129004 -396.973348 -396.966557 -396.965613 -397.004323  27.255 -1656.135558 -1666.094753 -1674.984673 -1545.705897
24365    gdb_24366                 c1coc2c1NCC=C2       3.67610    1.616580    1.149830   1.2339   80.26 -0.1817 -0.0158  0.1659  1012.9527  0.127674 -400.777683 -400.770947 -400.770002 -400.808668  27.157 -1694.229119 -1704.223455 -1713.112748 -1584.165923
24366    gdb_24367               c1nc2c(o1)C=CCN2       3.75436    1.656870    1.170430   1.3468   75.85 -0.1769 -0.0233  0.1536   981.4274  0.116458 -416.841587 -416.835024 -416.834080 -416.872494  25.897 -1585.725283 -1594.938998 -1603.235922 -1481.990515
24367    gdb_24368                 c1coc2c1CNC=N2       3.74987    1.662740    1.160240   3.9769   75.12 -0.1811 -0.0060  0.1751   982.7900  0.116879 -416.850886 -416.844249 -416.843305 -416.882080  25.797 -1591.560489 -1600.727768 -1609.024692 -1488.005817
24368    gdb_24369               c1nc2c(o1)N=CNC2       3.78787    1.707490    1.185630   3.4065   70.06 -0.1961 -0.0174  0.1787   949.4560  0.105684 -432.911147 -432.904773 -432.903829 -432.942096  24.421 -1480.770638 -1489.213771 -1496.917699 -1383.439599
24369    gdb_24370              c1c[nH]c2c1OCC=C2       3.69559    1.635280    1.157760   2.5298   81.14 -0.1733 -0.0077  0.1656  1007.0854  0.127645 -400.785922 -400.779102 -400.778158 -400.816903  27.520 -1699.399166 -1709.340791 -1718.230711 -1589.333460
24370    gdb_24371            c1[nH]c2c(n1)OCC=C2       3.75059    1.680100    1.184060   4.2366   75.92 -0.1838 -0.0177  0.1661   973.4797  0.116449 -416.846846 -416.840285 -416.839341 -416.877699  26.021 -1589.025353 -1598.240323 -1606.537247 -1485.256700
24371    gdb_24372                 c1coc2c1OCC=C2       3.72364    1.657210    1.170140   0.4514   76.62 -0.1869 -0.0236  0.1633   984.3349  0.115202 -420.652733 -420.646220 -420.645276 -420.683580  25.963 -1628.092808 -1637.338526 -1645.635450 -1524.680580
24372    gdb_24373               c1nc2c(o1)C=CCO2       3.77520    1.701860    1.195900   2.4083   71.53 -0.1987 -0.0353  0.1634   951.5492  0.103887 -436.714005 -436.707679 -436.706735 -436.744778  24.653 -1517.937368 -1526.411250 -1534.115178 -1420.856079
24373    gdb_24374              c1c[nH]c2c1COC=N2       3.81252    1.623820    1.146920   1.1846   75.16 -0.1850 -0.0046  0.1803   989.2316  0.116682 -416.856213 -416.849455 -416.848511 -416.888005  25.991 -1594.903230 -1603.994580 -1612.291504 -1491.723807
24374    gdb_24375                 c1coc2c1COC=N2       3.86080    1.646600    1.162670   2.5589   70.77 -0.2010 -0.0230  0.1780   965.1204  0.104172 -436.721527 -436.715065 -436.714121 -436.752926  24.548 -1522.657491 -1531.046031 -1538.749959 -1425.969022
24375    gdb_24376            c1[nH]c2c(n1)COC=N2       3.85247    1.668670    1.172880   1.5375   69.94 -0.2001 -0.0152  0.1850   955.3064  0.105431 -432.913706 -432.907236 -432.906292 -432.945018  24.586 -1482.376433 -1490.759326 -1498.463254 -1385.273181
24376    gdb_24377               c1nc2c(o1)N=COC2       3.89830    1.690890    1.188120   1.0718   65.73 -0.2175 -0.0348  0.1827   932.1521  0.092842 -452.779887 -452.773659 -452.772715 -452.810986  23.268 -1410.674745 -1418.320942 -1425.431874 -1320.175397
24377    gdb_24378              c1c[nH]c2c1CC=CC2       3.49499    1.560830    1.093280   1.6855   83.44 -0.1906  0.0349  0.2256  1079.5820  0.151577 -364.871133 -364.864031 -364.863087 -364.902504  28.803 -1889.203068 -1900.745469 -1910.821381 -1766.267153
24378    gdb_24379            c1[nH]c2c(n1)CC=CC2       3.53326    1.602250    1.117310   3.3553   79.05 -0.2069  0.0287  0.2355  1044.9118  0.140382 -380.932175 -380.925344 -380.924400 -380.963345  27.361 -1778.903301 -1789.726577 -1799.209493 -1662.218630
24379    gdb_24380                 c1coc2c1CC=CC2       3.52746    1.584310    1.107980   0.6732   79.12 -0.2079  0.0228  0.2307  1054.2294  0.139174 -384.740801 -384.734007 -384.733062 -384.771967  27.315 -1819.689504 -1830.536624 -1840.018913 -1703.362513
24380    gdb_24381               c1nc2c(o1)CC=CC2       3.56274    1.625320    1.131510   1.6961   74.81 -0.2263  0.0083  0.2346  1020.5534  0.127909 -400.802616 -400.796043 -400.795099 -400.833623  26.009 -1709.874801 -1719.971421 -1728.861341 -1599.825410
24381    gdb_24382                 c1coc2c1CN=CN2       3.78636    1.631160    1.150840   1.8854   72.65 -0.1883  0.0060  0.1944   987.8212  0.116339 -416.841733 -416.835055 -416.834110 -416.872850  26.246 -1585.816899 -1594.958451 -1603.254747 -1482.213909
24382    gdb_24383            c1[nH]c2c(n1)CN=CN2       3.78094    1.648460    1.157870   5.4527   72.39 -0.1893  0.0131  0.2024   979.9960  0.117395 -413.028794 -413.022070 -413.021125 -413.059924  26.350 -1542.324251 -1551.436309 -1559.732605 -1438.369227
24383    gdb_24384               c1nc2c(o1)NC=NC2       3.81850    1.674670    1.174460   3.2317   68.36 -0.2034 -0.0061  0.1973   955.3202  0.104867 -432.900082 -432.893602 -432.892657 -432.931092  25.008 -1473.827251 -1482.203868 -1489.907169 -1376.534490
24384    gdb_24385              c1c[nH]c2c1NC=NC2       3.74350    1.607070    1.134850   2.3728   76.64 -0.1755  0.0298  0.2053  1012.3591  0.128847 -396.974527 -396.967508 -396.966564 -397.005884  27.736 -1656.875391 -1666.691514 -1675.581434 -1546.685438
24385    gdb_24386            c1[nH]c2c(n1)NC=NC2       3.79444    1.652090    1.161490   2.1717   72.31 -0.1858  0.0202  0.2059   977.7085  0.117641 -413.037192 -413.030434 -413.029490 -413.068419  26.232 -1547.594071 -1556.684794 -1564.981718 -1443.699916
24386    gdb_24387                 c1coc2c1NC=NC2       3.77141    1.632400    1.149510   3.0174   72.27 -0.1913  0.0101  0.2014   987.9769  0.116349 -416.841369 -416.834652 -416.833708 -416.872550  26.245 -1585.588486 -1594.705564 -1603.002488 -1482.025656
24387    gdb_24388               c1nc2c(o1)CN=CN2       3.81872    1.677110    1.175710   1.1228   68.04 -0.2027 -0.0048  0.1979   954.2590  0.105021 -432.904238 -432.897711 -432.896767 -432.935334  24.933 -1476.435178 -1484.782303 -1492.486231 -1379.196384
24388    gdb_24389              c1c[nH]c2c1CN=CO2       3.77145    1.646860    1.154370   2.5413   71.74 -0.1917  0.0118  0.2035   985.4547  0.116428 -416.847699 -416.841004 -416.840059 -416.878814  26.344 -1589.560618 -1598.691502 -1606.987798 -1485.956372
24389    gdb_24390                 c1coc2c1CN=CO2       3.81783    1.673890    1.172000   1.2882   67.49 -0.2084 -0.0042  0.2042   960.3974  0.104099 -436.715437 -436.709089 -436.708145 -436.746349  24.709 -1518.835961 -1527.296038 -1534.999966 -1421.841895
24390    gdb_24391            c1[nH]c2c(n1)CN=CO2       3.80356    1.692860    1.179910   3.5871   67.35 -0.2074  0.0029  0.2102   951.8765  0.105100 -432.904781 -432.898365 -432.897421 -432.935699  24.913 -1476.775916 -1485.192694 -1492.896622 -1379.425424
24391    gdb_24392               c1nc2c(o1)OC=NC2       3.84544    1.719600    1.196940   1.0231   63.22 -0.2256 -0.0157  0.2099   927.8591  0.092629 -452.772935 -452.766791 -452.765847 -452.803713  23.484 -1406.312302 -1414.011210 -1421.122142 -1315.611524
24392    gdb_24393              c1c[nH]c2c1OC=NC2       3.76063    1.646280    1.153100   2.8372   71.87 -0.1964  0.0175  0.2139   985.7167  0.116587 -416.848078 -416.841422 -416.840478 -416.879183  26.148 -1589.798444 -1598.953800 -1607.250724 -1486.187923
24393    gdb_24394            c1[nH]c2c(n1)OC=NC2       3.81775    1.693480    1.181600   3.9425   67.47 -0.2102  0.0076  0.2178   951.1778  0.105445 -432.908890 -432.902537 -432.901592 -432.939776  24.583 -1479.354350 -1487.810661 -1495.513962 -1381.983778
24394    gdb_24395                 c1coc2c1OC=NC2       3.78614    1.672830    1.168520   1.4330   67.62 -0.2133  0.0001  0.2134   961.3184  0.104102 -436.714260 -436.707922 -436.706978 -436.745168  24.641 -1518.097383 -1526.563735 -1534.267663 -1421.100807
24395    gdb_24396               c1nc2c(o1)CN=CO2       3.84019    1.719740    1.196530   1.5090   63.34 -0.2288 -0.0148  0.2140   927.7339  0.092827 -452.775253 -452.769142 -452.768198 -452.806009  23.275 -1407.766868 -1415.486484 -1422.597416 -1317.052285
24396    gdb_24397            c1[nH]c2c(n1)C=CCC2       3.59220    1.586260    1.128820   3.8275   81.54 -0.1890  0.0002  0.1892  1042.8304  0.140560 -380.931257 -380.924459 -380.923515 -380.962283  27.411 -1778.327248 -1789.171231 -1798.654147 -1661.552216
24397    gdb_24398               c1nc2c(o1)CCC=C2       3.61719    1.607260    1.140380   2.0973   76.62 -0.2055 -0.0172  0.1883  1020.0242  0.127945 -400.800094 -400.793495 -400.792550 -400.831062  26.156 -1708.292224 -1718.372528 -1727.261821 -1598.218360
24398    gdb_24399              c1c[nH]c2c1C=CCC2       3.55547    1.548600    1.107770   2.1671   86.24 -0.1782  0.0094  0.1875  1075.2927  0.151864 -364.871990 -364.864968 -364.864024 -364.903123  28.793 -1889.740843 -1901.333445 -1911.409357 -1766.655581
24399    gdb_24400                 c1coc2c1C=CCC2       3.58396    1.569970    1.120080   0.4273   81.14 -0.1935 -0.0071  0.1864  1051.5261  0.139288 -384.739715 -384.732930 -384.731985 -384.770767  27.422 -1819.008029 -1829.860797 -1839.343086 -1702.609502
24400    gdb_24401               c1nc2c(o1)NCC=C2       3.75455    1.652950    1.165230   2.9186   74.84 -0.1764 -0.0052  0.1712   984.7385  0.116162 -416.840103 -416.833459 -416.832515 -416.871090  26.177 -1584.794060 -1593.956946 -1602.253870 -1481.109493
24401    gdb_24402              c1c[nH]c2c1C=CCN2       3.64201    1.599600    1.140750   1.7344   82.64 -0.1740  0.0097  0.1837  1034.3804  0.140439 -380.911218 -380.904314 -380.903369 -380.942194  28.336 -1765.752595 -1776.530062 -1786.012351 -1648.946187
24402    gdb_24403                 c1coc2c1C=CCN2       3.72198    1.614260    1.144040   1.1255   78.95 -0.1649  0.0038  0.1687  1016.2835  0.127635 -400.781001 -400.774178 -400.773234 -400.812050  27.400 -1696.311194 -1706.250937 -1715.140857 -1586.288159
24403    gdb_24404            c1[nH]c2c(n1)N=CNC2       3.74071    1.680710    1.168090   6.3957   73.52 -0.1835  0.0106  0.1941   974.9171  0.117678 -413.035212 -413.028420 -413.027476 -413.066582  26.058 -1546.351603 -1555.420991 -1563.717915 -1442.547182
24404    gdb_24405            c1[nH]c2c(n1)C=CCO2       3.73930    1.674900    1.177720   2.8206   74.62 -0.1827 -0.0042  0.1786   977.0436  0.116293 -416.844690 -416.838092 -416.837148 -416.875587  26.160 -1587.672444 -1596.864195 -1605.161119 -1483.931401
24405    gdb_24406               c1nc2c(o1)OCC=C2       3.77971    1.699290    1.192420   1.6916   69.94 -0.1977 -0.0185  0.1792   953.9340  0.103756 -436.713343 -436.706970 -436.706026 -436.744170  24.813 -1517.521957 -1525.966346 -1533.670274 -1420.474553
24406    gdb_24407              c1c[nH]c2c1C=CCO2       3.70700    1.634530    1.155910   1.1462   78.93 -0.1716  0.0053  0.1769  1008.7350  0.127634 -400.787483 -400.780637 -400.779693 -400.818508  27.576 -1700.378708 -1710.304017 -1719.193937 -1590.340612
24407    gdb_24408                 c1coc2c1C=CCO2       3.75173    1.658940    1.171130   1.4719   74.10 -0.1854 -0.0088  0.1766   984.8031  0.115233 -420.655321 -420.648771 -420.647827 -420.686208  26.036 -1629.716802 -1638.939301 -1647.236225 -1526.329674
24408    gdb_24409              c1c[nH]c2c1N=COC2       3.79568    1.620430    1.143720   3.8086   73.81 -0.1909  0.0037  0.1946   991.3311  0.116287 -416.848220 -416.841312 -416.840368 -416.881051  26.175 -1589.887550 -1598.884774 -1607.181698 -1487.360110
24409    gdb_24410            c1[nH]c2c(n1)N=COC2       3.85227    1.663160    1.170130   5.4471   69.29 -0.2034 -0.0071  0.1963   957.6080  0.105086 -432.906612 -432.900044 -432.899100 -432.938226  24.698 -1477.924885 -1486.246281 -1493.950209 -1381.011140
24410    gdb_24411                 c1coc2c1N=COC2       3.82730    1.645820    1.159250   1.4377   68.91 -0.2076 -0.0147  0.1930   966.7307  0.103952 -436.714866 -436.708349 -436.707405 -436.746405  24.653 -1518.477654 -1526.831681 -1534.535609 -1421.877036
24411    gdb_24412               c1nc2c(o1)COC=N2       3.88078    1.688370    1.185250   3.2797   64.56 -0.2215 -0.0270  0.1945   933.8770  0.092615 -452.774039 -452.767761 -452.766817 -452.805259  23.343 -1407.005072 -1414.619894 -1421.730826 -1316.581653
24412    gdb_24413               c1c[nH]c2c1COCC2       3.49633    1.510110    1.093950   2.6127   78.45 -0.1957  0.0451  0.2408  1079.6874  0.151675 -401.991030 -401.983879 -401.982935 -402.022458  28.688 -1827.763662 -1839.274687 -1849.350599 -1704.607491
24413    gdb_24414                  c1coc2c1COCC2       3.52741    1.530450    1.107510   0.8648   74.22 -0.2133  0.0201  0.2335  1054.9450  0.139197 -421.859853 -421.852989 -421.852045 -421.891119  27.236 -1757.719852 -1768.522420 -1778.005336 -1641.199589
24414    gdb_24415             c1[nH]c2c(n1)COCC2       3.52953    1.550380    1.118300   4.0421   74.09 -0.2127  0.0306  0.2434  1044.9371  0.140406 -418.050930 -418.044029 -418.043084 -418.082198  27.289 -1716.747280 -1727.526002 -1737.008290 -1599.868081
24415    gdb_24416                c1nc2c(o1)CCOC2       3.55765    1.569970    1.131100   1.9247   69.94 -0.2330  0.0031  0.2360  1021.3186  0.127858 -437.920415 -437.913752 -437.912807 -437.951560  25.977 -1647.118881 -1657.158398 -1666.047690 -1536.900063
24416    gdb_24417               c1c[nH]c2c1CCOC2       3.49070    1.511020    1.093790   1.9277   78.36 -0.1959  0.0444  0.2403  1080.0443  0.151585 -401.989440 -401.982263 -401.981319 -402.020902  28.737 -1826.765923 -1838.260633 -1848.336545 -1703.631087
24417    gdb_24418             c1[nH]c2c(n1)CCOC2       3.52985    1.548060    1.116940   3.1374   74.07 -0.2128  0.0302  0.2430  1045.6885  0.140306 -418.049696 -418.042771 -418.041827 -418.080996  27.339 -1715.972934 -1726.736596 -1736.219512 -1599.113815
24418    gdb_24419                  c1coc2c1CCOC2       3.51837    1.533600    1.108310   1.3283   74.11 -0.2137  0.0195  0.2332  1054.9714  0.139139 -421.858171 -421.851292 -421.850348 -421.889460  27.262 -1756.664382 -1767.457537 -1776.940453 -1640.158551
24419    gdb_24420                c1nc2c(o1)COCC2       3.55420    1.570040    1.130760   1.0898   69.88 -0.2332  0.0027  0.2359  1021.7029  0.127794 -437.919066 -437.912388 -437.911443 -437.950236  26.006 -1646.272372 -1656.302475 -1665.191768 -1536.069241
24420    gdb_24421               c1c[nH]c2c1CCCC2       3.30106    1.491490    1.071790   1.6981   85.60 -0.1880  0.0512  0.2392  1135.8444  0.175663 -366.077554 -366.070169 -366.069224 -366.109106  30.276 -2018.391484 -2031.533405 -2042.794681 -1882.198185
24421    gdb_24422             c1[nH]c2c(n1)CCCC2       3.33211    1.529390    1.094450   3.4465   81.20 -0.2044  0.0375  0.2419  1100.9381  0.164432 -382.138825 -382.131691 -382.130747 -382.170220  28.866 -1908.235416 -1920.645662 -1931.314570 -1778.320973
24422    gdb_24423                  c1coc2c1CCCC2       3.32737    1.512520    1.085200   0.8560   81.28 -0.2051  0.0272  0.2323  1110.6492  0.163233 -385.947536 -385.940442 -385.939498 -385.978928  28.805 -1949.074957 -1961.510930 -1972.179838 -1819.518821
24423    gdb_24424                c1nc2c(o1)CCCC2       3.35519    1.550030    1.107200   1.9439   76.93 -0.2241  0.0109  0.2351  1076.8019  0.151944 -402.009680 -402.002787 -402.001843 -402.040955  27.533 -1839.466705 -1851.139627 -1861.215539 -1716.214525
24424    gdb_24425               c1c[nH]c2c1CCCN2       3.37061    1.536130    1.098460   1.6011   82.12 -0.1722  0.0552  0.2274  1097.5110  0.164281 -382.116805 -382.109514 -382.108570 -382.148203  29.892 -1894.417668 -1906.729395 -1917.398303 -1764.505107
24425    gdb_24426                  c1coc2c1CCCN2       3.40666    1.558320    1.113170   1.6943   78.16 -0.1808  0.0359  0.2167  1072.4732  0.151741 -401.987969 -401.980923 -401.979979 -402.019285  28.562 -1825.842857 -1837.419771 -1847.495683 -1702.616405
24426    gdb_24427                c1nc2c(o1)NCCC2       3.43320    1.598000    1.135690   2.6063   73.93 -0.1976  0.0183  0.2159  1038.8880  0.140443 -418.049173 -418.042351 -418.041406 -418.080346  27.248 -1715.644747 -1726.473042 -1735.955330 -1598.705934
24427    gdb_24428               c1c[nH]c2c1NCCC2       3.36188    1.535750    1.097270   2.0349   82.30 -0.1706  0.0527  0.2233  1098.0458  0.164121 -382.115178 -382.107819 -382.106875 -382.146663  30.064 -1893.396711 -1905.665767 -1916.334675 -1763.538743
24428    gdb_24429             c1[nH]c2c(n1)NCCC2       3.40003    1.577990    1.123310   3.5191   78.06 -0.1761  0.0393  0.2154  1062.3401  0.152860 -398.178629 -398.171491 -398.170546 -398.209997  28.738 -1784.608613 -1796.127168 -1806.202453 -1661.054601
24429    gdb_24430                  c1coc2c1NCCC2       3.38776    1.558230    1.111200   1.4884   78.05 -0.1860  0.0293  0.2152  1072.9391  0.151780 -401.985105 -401.978083 -401.977139 -402.016393  28.499 -1824.045671 -1835.637645 -1845.713557 -1700.801649
24430    gdb_24431                c1nc2c(o1)CCCN2       3.42310    1.599860    1.136200   2.3850   73.84 -0.1936  0.0131  0.2067  1038.4351  0.140441 -418.049166 -418.042305 -418.041361 -418.080379  27.314 -1715.640354 -1726.444176 -1735.927092 -1598.726642
24431    gdb_24432                  c1coc2c1NCCN2       3.46248    1.606280    1.139480   1.7241   74.68 -0.1764  0.0351  0.2114  1035.1016  0.140480 -418.024195 -418.017306 -418.016362 -418.055340  28.002 -1699.970827 -1710.757079 -1720.239995 -1583.014444
24432    gdb_24433                c1nc2c(o1)NCCN2       3.49535    1.650750    1.165780   2.6442   70.48 -0.1874  0.0167  0.2041  1000.5725  0.129162 -434.086929 -434.080237 -434.079293 -434.117978  26.723 -1590.732805 -1600.753496 -1609.643416 -1480.093556
24433    gdb_24434               c1c[nH]c2c1NCCN2       3.42653    1.583090    1.124610   1.6583   78.66 -0.1658  0.0560  0.2218  1059.8905  0.152846 -398.153569 -398.146342 -398.145398 -398.184884  29.551 -1768.883238 -1780.345944 -1790.421856 -1645.295968
24434    gdb_24435             c1[nH]c2c(n1)NCCN2       3.46168    1.628210    1.151940   3.2681   74.44 -0.1739  0.0419  0.2158  1024.2295  0.141637 -414.215970 -414.209009 -414.208065 -414.247131  28.121 -1659.436255 -1670.176699 -1679.659615 -1542.129723
24435    gdb_24436               c1c[nH]c2c1CCCO2       3.41285    1.575090    1.118360   0.8781   78.01 -0.1740  0.0622  0.2363  1068.0609  0.151573 -401.994711 -401.987524 -401.986580 -402.026074  29.069 -1830.073523 -1841.561957 -1851.637869 -1706.876563
24436    gdb_24437                  c1coc2c1CCCO2       3.45011    1.599690    1.134600   2.1421   73.85 -0.1898  0.0368  0.2266  1042.6473  0.139334 -421.864567 -421.857738 -421.856793 -421.895723  27.401 -1760.677930 -1771.502460 -1780.984749 -1644.088640
24437    gdb_24438             c1[nH]c2c(n1)CCCO2       3.43884    1.616660    1.141690   2.6450   73.83 -0.1900  0.0451  0.2351  1033.9408  0.140353 -418.054089 -418.047190 -418.046246 -418.085265  27.593 -1718.729581 -1729.509558 -1738.992474 -1601.792651
24438    gdb_24439                c1nc2c(o1)OCCC2       3.47199    1.640970    1.157270   2.2097   69.73 -0.2073  0.0174  0.2247  1009.6139  0.127976 -437.924606 -437.917989 -437.917044 -437.955638  26.124 -1649.748771 -1659.817153 -1668.706446 -1539.459045
24439    gdb_24440               c1c[nH]c2c1OCCC2       3.39999    1.574990    1.117280   2.7437   78.48 -0.1793  0.0479  0.2272  1068.0185  0.151586 -401.992789 -401.985612 -401.984668 -402.024150  28.992 -1828.867450 -1840.362160 -1850.438072 -1705.669236
24440    gdb_24441             c1[nH]c2c(n1)OCCC2       3.44305    1.619620    1.144300   4.6207   74.08 -0.1916  0.0323  0.2238  1032.5203  0.140548 -418.055484 -418.048621 -418.047677 -418.086638  27.388 -1719.604956 -1730.407523 -1739.890439 -1602.654221
24441    gdb_24442                  c1coc2c1OCCC2       3.42180    1.598430    1.131190   1.2247   74.27 -0.1961  0.0240  0.2201  1043.3109  0.139295 -421.861830 -421.855018 -421.854074 -421.892976  27.347 -1758.960438 -1769.795636 -1779.278552 -1642.364873
24442    gdb_24443                c1nc2c(o1)CCCO2       3.46195    1.642700    1.157500   3.0536   69.92 -0.2101  0.0057  0.2158  1008.8840  0.128107 -437.924902 -437.918309 -437.917365 -437.955922  25.970 -1649.934514 -1660.017956 -1668.907876 -1539.637257
24443    gdb_24444               c1c[nH]c2c1NCCO2       3.46954    1.621240    1.143640   1.6076   74.52 -0.1671  0.0616  0.2286  1031.5682  0.140108 -418.029576 -418.022468 -418.021524 -418.060827  28.703 -1703.347453 -1713.996280 -1723.479196 -1586.457586
24444    gdb_24445                  c1coc2c1NCCO2       3.50644    1.647820    1.160830   2.3614   70.38 -0.1817  0.0357  0.2174  1006.0576  0.127944 -437.898996 -437.892292 -437.891348 -437.930001  26.948 -1633.678266 -1643.692055 -1652.581975 -1523.371596
24445    gdb_24446             c1[nH]c2c(n1)NCCO2       3.50524    1.666520    1.169650   3.0931   70.43 -0.1767  0.0436  0.2203   996.9594  0.128917 -434.090404 -434.083598 -434.082653 -434.121457  27.213 -1592.913399 -1602.862554 -1611.751846 -1482.276659
24446    gdb_24447                c1nc2c(o1)OCCN2       3.53789    1.692970    1.186220   2.6819   66.33 -0.1930  0.0155  0.2085   972.4975  0.116577 -453.960093 -453.953594 -453.952650 -453.990986  25.681 -1523.413012 -1532.666260 -1540.963184 -1419.413435
24447    gdb_24448                  c1coc2c1OCCN2       3.49833    1.646290    1.159850   1.8861   70.94 -0.1820  0.0289  0.2109  1006.0360  0.127883 -437.899203 -437.892503 -437.891559 -437.930212  26.927 -1633.808160 -1643.824459 -1652.714379 -1523.504001
24448    gdb_24449                c1nc2c(o1)NCCO2       3.53562    1.694080    1.187800   3.3474   66.69 -0.1965  0.0093  0.2057   971.4861  0.116659 -453.961198 -453.954731 -453.953787 -453.992066  25.530 -1524.106409 -1533.379737 -1541.676661 -1420.091145
24449    gdb_24450               c1c[nH]c2c1OCCN2       3.46403    1.622230    1.144750   2.5987   74.89 -0.1704  0.0510  0.2214  1030.6270  0.140204 -418.029588 -418.022522 -418.021578 -418.060806  28.537 -1703.354983 -1714.030166 -1723.513082 -1586.444408
24450    gdb_24451               c1c[nH]c2c1OCCO2       3.50584    1.660660    1.163220   1.8255   70.69 -0.1708  0.0563  0.2271  1002.9786  0.127360 -437.904494 -437.897506 -437.896562 -437.935676  27.838 -1637.128310 -1646.963886 -1655.853806 -1526.932710
24451    gdb_24452             c1[nH]c2c(n1)OCCN2       3.50476    1.670010    1.173060   4.4494   70.57 -0.1830  0.0353  0.2182   995.1882  0.129171 -434.091369 -434.084644 -434.083699 -434.122353  26.897 -1593.518945 -1603.518928 -1612.408221 -1482.838908
24452    gdb_24453             c1[nH]c2c(n1)OCCO2       3.54440    1.709620    1.191230   3.7235   66.54 -0.1837  0.0369  0.2206   968.1702  0.116317 -453.965013 -453.958387 -453.957442 -453.995942  26.177 -1526.500356 -1535.673910 -1543.970207 -1422.523370
24453    gdb_24454                  c1coc2c1OCCO2       3.54052    1.687940    1.180310   1.5381   66.64 -0.1861  0.0297  0.2157   977.9017  0.115229 -457.772896 -457.766340 -457.765396 -457.803811  26.029 -1566.820320 -1576.038427 -1584.335351 -1463.194738
24454    gdb_24455                c1nc2c(o1)OCCO2       3.57512    1.737150    1.207850   2.5810   62.55 -0.2004  0.0080  0.2084   944.0488  0.103935 -473.833334 -473.827007 -473.826062 -473.864118  24.669 -1456.141537 -1464.614164 -1472.317464 -1358.811126
24455    gdb_24456               c1c[nH]c2c1COCO2       3.63188    1.595000    1.143050   1.5850   70.46 -0.1848  0.0532  0.2380  1012.3226  0.127919 -437.913370 -437.906507 -437.905563 -437.944517  27.252 -1642.698080 -1652.612095 -1661.502015 -1532.480517
24456    gdb_24457             c1[nH]c2c(n1)COCO2       3.66011    1.638990    1.168290   2.7515   66.36 -0.2013  0.0357  0.2370   978.3345  0.116638 -453.971279 -453.964696 -453.963752 -454.002244  25.806 -1530.432328 -1539.632865 -1547.929789 -1426.477932
24457    gdb_24458               c1c[nH]c2c1OCOC2       3.61242    1.595870    1.141940   3.0108   70.86 -0.1913  0.0390  0.2302  1012.5492  0.127846 -437.909903 -437.903018 -437.902074 -437.941102  27.208 -1640.522507 -1650.422716 -1659.312636 -1530.337574
24458    gdb_24459                  c1coc2c1OCOC2       3.63682    1.620820    1.157120   1.0823   66.76 -0.2084  0.0141  0.2226   987.9492  0.115519 -457.777463 -457.770945 -457.770000 -457.808439  25.580 -1569.686153 -1578.928106 -1587.224402 -1466.098850
24459    gdb_24460             c1[nH]c2c(n1)OCOC2       3.66739    1.639640    1.169770   4.5483   66.59 -0.2042  0.0226  0.2268   977.6215  0.116750 -453.971462 -453.964886 -453.963942 -454.002456  25.632 -1530.547162 -1539.752091 -1548.049015 -1426.610964
24460    gdb_24461                c1nc2c(o1)COCO2       3.68857    1.663950    1.184230   2.4431   62.55 -0.2232 -0.0049  0.2183   954.1173  0.104259 -473.839155 -473.832851 -473.831907 -473.870011  24.232 -1459.794267 -1468.281326 -1475.985254 -1362.509037
24461    gdb_24462                  c1coc2c1COCO2       3.67706    1.618820    1.159670   1.7763   66.41 -0.2013  0.0271  0.2283   987.3713  0.115614 -457.782005 -457.775486 -457.774542 -457.812955  25.623 -1572.536299 -1581.777624 -1590.074548 -1468.932681
24462    gdb_24463                c1nc2c(o1)OCOC2       3.70106    1.662570    1.184270   1.2701   62.38 -0.2192  0.0073  0.2264   954.4316  0.104187 -473.840351 -473.834033 -473.833089 -473.871190  24.387 -1460.544768 -1469.023042 -1476.726970 -1363.248870
24463    gdb_24464              c1cc-2cc[nH]cc2c1       3.89640    1.621600    1.145050   4.1549   90.80 -0.1683 -0.0206  0.1477  1009.7044  0.129230 -363.682756 -363.676458 -363.675514 -363.713068  26.569 -1771.337425 -1781.607238 -1790.497158 -1661.107939
24464    gdb_24465              c1c[nH]cc-2nccc12       3.95223    1.668510    1.173210   5.0927   85.02 -0.1953 -0.0319  0.1634   974.0713  0.118218 -379.743931 -379.737899 -379.736955 -379.774089  25.029 -1661.121117 -1670.668666 -1678.965590 -1557.172369
24465    gdb_24466              c1c[nH]cc-2cncc12       4.01623    1.617100    1.152900   6.6371   85.08 -0.1796 -0.0401  0.1395   984.8495  0.117825 -379.732276 -379.726149 -379.725205 -379.762539  25.305 -1653.807500 -1663.295436 -1671.592360 -1549.924640
24466    gdb_24467              c1c[nH]cc-2ccnc12       3.95332    1.667060    1.172600   5.9683   84.56 -0.1930 -0.0324  0.1606   974.6018  0.118156 -379.742970 -379.736926 -379.735982 -379.773133  25.100 -1660.518081 -1670.058100 -1678.355024 -1556.572470
24467    gdb_24468              c1c[nH]cc-2ncnc12       4.01006    1.713640    1.200590   6.5576   78.61 -0.2263 -0.0447  0.1816   940.1604  0.107171 -395.806678 -395.800885 -395.799941 -395.836702  23.576 -1551.891253 -1560.699597 -1568.403525 -1454.235792
24468    gdb_24469              c1cc-2c[nH]cnc2c1       3.93363    1.680890    1.177660   4.6372   86.18 -0.1812 -0.0347  0.1465   972.9127  0.117439 -379.733306 -379.727168 -379.726224 -379.763536  25.499 -1654.453834 -1663.934867 -1672.231791 -1550.550266
24469    gdb_24470              c1cnc-2c[nH]cnc12       3.98869    1.729750    1.206530   4.8077   80.35 -0.2105 -0.0467  0.1638   937.8904  0.106406 -395.793008 -395.787129 -395.786185 -395.823091  23.972 -1543.313205 -1552.067583 -1559.771511 -1445.694767
24470    gdb_24471              c1c-2cncc2nc[nH]1       4.05661    1.675480    1.185740   6.9418   80.39 -0.1935 -0.0560  0.1375   948.6151  0.105920 -395.780444 -395.774461 -395.773516 -395.810638  24.301 -1535.429182 -1544.118299 -1551.821599 -1437.880398
24471    gdb_24472              c1cnc-2nc[nH]cc12       3.99913    1.730050    1.207620   6.7813   80.04 -0.2070 -0.0471  0.1599   938.1531  0.106312 -395.792691 -395.786802 -395.785858 -395.822775  24.042 -1543.114284 -1551.862387 -1559.566315 -1445.496474
24472    gdb_24473              c1c-2ncnc2nc[nH]1       4.05578    1.779010    1.236590   6.7784   74.02 -0.2428 -0.0601  0.1827   904.1798  0.095266 -411.854858 -411.849209 -411.848265 -411.884811  22.560 -1433.520465 -1441.529990 -1448.640922 -1342.197825
24473    gdb_24474                 c1cc-2ccocc2c1       3.96737    1.622710    1.151670   1.2312   85.62 -0.1878 -0.0417  0.1461   989.4922  0.116335 -383.542870 -383.536727 -383.535783 -383.573155  25.414 -1695.828640 -1705.307163 -1713.604087 -1592.319775
24474    gdb_24475                 c1cnc-2coccc12       4.02188    1.671120    1.180580   3.0096   80.26 -0.2160 -0.0550  0.1610   953.9705  0.105157 -399.601415 -399.595511 -399.594567 -399.631559  23.983 -1583.961983 -1592.701301 -1600.405229 -1486.742013
24475    gdb_24476                 c1cocc-2cncc12       4.09159    1.616660    1.158800   3.7192   80.05 -0.2008 -0.0609  0.1399   965.3268  0.104828 -399.590801 -399.584802 -399.583858 -399.621056  24.252 -1577.301602 -1585.981307 -1593.685235 -1480.151286
24476    gdb_24477                 c1cnc-2ccocc12       4.02430    1.668650    1.179550   3.1049   79.68 -0.2120 -0.0557  0.1563   954.6738  0.105051 -399.600442 -399.594514 -399.593570 -399.630596  24.112 -1583.351417 -1592.075674 -1599.779602 -1486.137722
24477    gdb_24478                 c1cocc-2ncnc12       4.08058    1.716620    1.208310   3.8316   74.08 -0.2460 -0.0697  0.1764   920.3395  0.093915 -415.661606 -415.655909 -415.654965 -415.691629  22.679 -1473.128206 -1481.108238 -1488.219170 -1382.209682
24478    gdb_24479                 c1cc-2cocnc2c1       4.01008    1.679610    1.183790   1.9790   80.83 -0.2012 -0.0534  0.1479   953.4974  0.104522 -399.596002 -399.589997 -399.589052 -399.626224  24.437 -1580.565277 -1589.241216 -1596.944517 -1483.394253
24479    gdb_24480                 c1cnc-2cocnc12       4.06302    1.729960    1.213340   1.9266   75.37 -0.2320 -0.0675  0.1645   918.6226  0.093317 -415.652876 -415.647098 -415.646154 -415.682968  23.022 -1467.650052 -1475.579256 -1482.690188 -1376.774826
24480    gdb_24481                 c1c-2cocnc2cn1       4.13806    1.671690    1.190680   3.9533   75.17 -0.2157 -0.0741  0.1415   930.1322  0.092917 -415.641790 -415.635914 -415.634970 -415.671995  23.328 -1460.693487 -1468.561195 -1475.672127 -1369.889170
24481    gdb_24482                 c1cnc-2ncocc12       4.07591    1.729400    1.214210   4.2522   74.96 -0.2265 -0.0683  0.1582   918.9598  0.093187 -415.652677 -415.646880 -415.645935 -415.682776  23.142 -1467.525178 -1475.442459 -1482.552763 -1376.654345
24482    gdb_24483                 c1c-2ncnc2nco1       4.13111    1.779720    1.243860   3.8618   69.28 -0.2635 -0.0831  0.1803   885.1496  0.082007 -431.712072 -431.706495 -431.705550 -431.742050  21.740 -1356.191904 -1363.358056 -1369.875365 -1271.622516
24483    gdb_24484               c1ccc2c(c1)CC=C2       3.79201    1.581770    1.123870   0.6670   89.70 -0.2124 -0.0178  0.1946  1046.2454  0.140078 -347.645969 -347.639578 -347.638633 -347.676434  26.763 -1896.857423 -1907.958057 -1917.440346 -1780.346572
24484    gdb_24485               c1cc2c(nc1)CC=C2       3.83700    1.640000    1.157080   1.7624   85.41 -0.2231 -0.0295  0.1936  1007.8567  0.128496 -363.695228 -363.689001 -363.688057 -363.725593  25.691 -1779.163718 -1789.478083 -1798.368003 -1668.967490
24485    gdb_24486                 c1cncc2c1C=CC2       3.91696    1.589400    1.138520   2.8337   84.66 -0.2376 -0.0370  0.2006  1017.1855  0.128647 -363.693286 -363.687045 -363.686101 -363.723702  25.572 -1777.945095 -1788.250675 -1797.140595 -1667.780870
24486    gdb_24487                 c1cncc2c1CC=C2       3.91814    1.588510    1.138160   2.9269   84.75 -0.2259 -0.0303  0.1957  1017.5869  0.128588 -363.692892 -363.686645 -363.685700 -363.723309  25.616 -1777.697856 -1787.999672 -1796.888964 -1667.534259
24487    gdb_24488               c1c2c(ncn1)CC=C2       3.97096    1.645910    1.171970   2.9280   80.10 -0.2387 -0.0408  0.1979   979.7228  0.116838 -379.744797 -379.738675 -379.737731 -379.775146  24.687 -1661.664540 -1671.155613 -1679.452537 -1557.835646
24488    gdb_24489               c1cc2c(nc1)C=CC2       3.83238    1.639950    1.156640   2.4865   85.19 -0.2253 -0.0299  0.1953  1008.3244  0.128588 -363.695294 -363.689073 -363.688129 -363.725663  25.628 -1779.205133 -1789.523264 -1798.413184 -1669.011415
24489    gdb_24490               c1cnc2c(n1)CC=C2       3.86943    1.699230    1.189340   1.2819   81.48 -0.2364 -0.0489  0.1875   971.6227  0.116665 -379.740950 -379.734866 -379.733921 -379.771237  24.727 -1659.250513 -1668.765432 -1677.061728 -1555.382713
24490    gdb_24491               c1c2c(ncn1)C=CC2       3.96520    1.646780    1.171920   3.4255   79.76 -0.2448 -0.0491  0.1957   979.8150  0.117039 -379.745520 -379.739414 -379.738470 -379.775870  24.557 -1662.118229 -1671.619343 -1679.916267 -1558.289962
24491    gdb_24492             c1ccc2c(c1)cc[nH]2       3.89382    1.638370    1.153160   2.1557   85.94 -0.1992 -0.0030  0.1962  1004.8810  0.129331 -363.713896 -363.707578 -363.706634 -363.744209  26.503 -1790.878056 -1801.135318 -1810.025238 -1680.649197
24492    gdb_24493             c1cc2c(cc[nH]2)nc1       3.93184    1.700180    1.186940   3.9499   81.90 -0.2164 -0.0228  0.1936   967.4076  0.117814 -379.762053 -379.755920 -379.754975 -379.792261  25.319 -1672.492835 -1681.977006 -1690.273303 -1568.575462
24493    gdb_24494               c1c[nH]c2c1ccnc2       4.03033    1.646120    1.168760   3.6960   81.08 -0.2163 -0.0198  0.1964   976.0367  0.117974 -379.761349 -379.755218 -379.754274 -379.791587  25.197 -1672.051069 -1681.536495 -1689.833419 -1568.152521
24494    gdb_24495               c1c[nH]c2c1ncnc2       4.07675    1.706870    1.203130   4.8037   76.60 -0.2368 -0.0384  0.1984   939.1224  0.106321 -395.812348 -395.806364 -395.805420 -395.842511  24.146 -1555.449229 -1564.137719 -1571.841647 -1457.880992
24495    gdb_24496               c1cc2cc[nH]c2nc1       3.94614    1.704400    1.190290   1.6253   81.78 -0.2141 -0.0226  0.1915   965.5423  0.118072 -379.768592 -379.762535 -379.761591 -379.798738  25.115 -1676.596116 -1686.127978 -1694.424902 -1572.639838
24496    gdb_24497               c1c[nH]c2c1nccn2       3.97659    1.767210    1.223490   2.5485   78.13 -0.2291 -0.0460  0.1830   929.8871  0.106193 -395.812867 -395.806965 -395.806021 -395.842921  24.126 -1555.774906 -1564.514851 -1572.218779 -1458.138271
24497    gdb_24498               c1c[nH]c2c1cncn2       4.09269    1.710750    1.206450   3.7204   76.36 -0.2280 -0.0346  0.1933   937.2719  0.106575 -395.819498 -395.813586 -395.812642 -395.849602  23.964 -1559.935918 -1568.669589 -1576.373517 -1462.330658
24498    gdb_24499             c1ccc2c(c1)[nH]cn2       3.94477    1.681570    1.178990   3.3800   80.86 -0.2231 -0.0127  0.2103   971.2222  0.118136 -379.773814 -379.767773 -379.766829 -379.803959  25.014 -1679.872968 -1689.414870 -1697.711794 -1575.916062
24499    gdb_24500             c1cc2c(nc1)nc[nH]2       3.99534    1.746020    1.215030   5.5040   76.72 -0.2369 -0.0331  0.2039   934.0755  0.106531 -395.821361 -395.815504 -395.814560 -395.851398  23.855 -1561.104968 -1569.873151 -1577.577079 -1463.457665
24500    gdb_24501               c1cncc2c1[nH]cn2       4.08452    1.689580    1.195190   5.0913   75.98 -0.2360 -0.0254  0.2107   942.7932  0.106664 -395.820391 -395.814516 -395.813572 -395.850472  23.798 -1560.496284 -1569.253172 -1576.957100 -1462.876591
24501    gdb_24502               c1cncc2c1nc[nH]2       4.08767    1.688110    1.194720   3.7194   75.99 -0.2385 -0.0301  0.2084   942.9157  0.106675 -395.819976 -395.814103 -395.813158 -395.850059  23.778 -1560.235868 -1568.994011 -1576.697311 -1462.617430
24502    gdb_24503             c1c2c(nc[nH]2)ncn1       4.14751    1.751940    1.231670   5.5774   71.44 -0.2493 -0.0494  0.1999   906.1928  0.094975 -411.870380 -411.864655 -411.863711 -411.900382  22.734 -1443.260660 -1451.222494 -1458.333426 -1351.968768
24503    gdb_24504             c1cc2c([nH]cn2)nc1       3.99711    1.749160    1.216720   1.4947   76.54 -0.2367 -0.0329  0.2038   932.5797  0.106781 -395.827045 -395.821238 -395.820294 -395.857047  23.694 -1564.671729 -1573.471287 -1581.175215 -1467.002463
24504    gdb_24505             c1cnc2c(n1)[nH]cn2       4.03965    1.815290    1.252470   3.6183   72.78 -0.2456 -0.0571  0.1885   897.0873  0.094869 -411.870658 -411.865009 -411.864065 -411.900561  22.703 -1443.435107 -1451.444632 -1458.555564 -1352.081092
24505    gdb_24506             c1c2c([nH]cn2)ncn1       4.14487    1.756290    1.233590   3.6134   71.30 -0.2505 -0.0459  0.2045   904.7575  0.095174 -411.875924 -411.870244 -411.869300 -411.905892  22.603 -1446.739570 -1454.729642 -1461.840574 -1355.426343
24506    gdb_24507                c1ccc2c(c1)cco2       3.93520    1.663400    1.169190   0.6989   80.96 -0.2193 -0.0162  0.2031   980.0255  0.117025 -383.583333 -383.577370 -383.576426 -383.613450  24.842 -1721.219536 -1730.811012 -1739.107936 -1617.605250
24507    gdb_24508                c1cc2c(cco2)nc1       3.97206    1.725870    1.203110   1.5348   76.81 -0.2348 -0.0360  0.1988   943.1313  0.105485 -399.630344 -399.624563 -399.623619 -399.660357  23.674 -1602.115191 -1610.931692 -1618.635620 -1504.813018
24508    gdb_24509                  c1cncc2c1occ2       4.07600    1.669720    1.184500   2.3684   76.12 -0.2322 -0.0280  0.2042   951.7044  0.105547 -399.630034 -399.624223 -399.623279 -399.660099  23.658 -1601.920663 -1610.718339 -1618.422267 -1504.651120
24509    gdb_24510                  c1cncc2c1cco2       4.07186    1.671850    1.185220   2.9587   76.18 -0.2413 -0.0348  0.2065   951.5780  0.105557 -399.628847 -399.623040 -399.622095 -399.658911  23.625 -1601.175810 -1609.975996 -1617.679296 -1503.905640
24510    gdb_24511                  c1coc2c1ncnc2       4.11657    1.733210    1.219680   2.8107   71.62 -0.2519 -0.0533  0.1986   915.2698  0.093890 -415.678560 -415.672899 -415.671955 -415.708550  22.583 -1483.766993 -1491.769616 -1498.880548 -1392.827762
24511    gdb_24512                  c1cc2ccoc2nc1       4.00017    1.728960    1.207190   2.7543   76.75 -0.2329 -0.0359  0.1971   941.5492  0.105616 -399.635732 -399.629972 -399.629028 -399.665726  23.596 -1605.496209 -1614.325888 -1622.029816 -1508.182113
24512    gdb_24513                  c1coc2c1nccn2       4.03040    1.792400    1.240660   1.0703   73.03 -0.2476 -0.0599  0.1877   906.3743  0.093726 -415.678905 -415.673297 -415.672352 -415.708808  22.614 -1483.983484 -1492.019364 -1499.129669 -1392.989659
24513    gdb_24514                  c1coc2c1cncn2       4.14966    1.735120    1.223520   3.1658   71.57 -0.2482 -0.0485  0.1997   913.6391  0.094001 -415.684991 -415.679348 -415.678403 -415.714958  22.537 -1487.802504 -1495.816421 -1502.926726 -1396.848839
24514    gdb_24515                c1ccc2c(c1)nco2       3.98309    1.706020    1.194430   1.2945   75.96 -0.2405 -0.0275  0.2130   947.3893  0.105723 -399.644019 -399.638263 -399.637319 -399.674024  23.532 -1610.696376 -1619.528565 -1627.232493 -1513.389183
24515    gdb_24516                c1cc2c(nc1)nco2       4.03338    1.771140    1.230710   3.3393   71.70 -0.2543 -0.0474  0.2069   910.7487  0.094080 -415.690475 -415.684897 -415.683953 -415.720375  22.401 -1491.243763 -1499.298469 -1506.409401 -1400.248055
24516    gdb_24517                  c1cncc2c1ocn2       4.12499    1.713380    1.210560   2.5384   71.27 -0.2547 -0.0402  0.2145   919.4103  0.094110 -415.688884 -415.683266 -415.682321 -415.718843  22.420 -1490.245396 -1498.275001 -1505.385306 -1399.286712
24517    gdb_24518                  c1cncc2c1nco2       4.12624    1.712970    1.210460   1.4966   71.20 -0.2610 -0.0465  0.2145   919.5344  0.094148 -415.688132 -415.682519 -415.681575 -415.718090  22.377 -1489.773509 -1497.806252 -1504.917184 -1398.814197
24518    gdb_24519                c1c2c(ncn1)nco2       4.18516    1.777210    1.247480   2.9829   66.57 -0.2642 -0.0654  0.1988   883.4175  0.082420 -431.737257 -431.731792 -431.730847 -431.767134  21.348 -1371.995718 -1379.232152 -1385.749460 -1287.362951
24519    gdb_24520                c1cc2c(nc1)ocn2       4.04915    1.773170    1.233160   1.1517   71.59 -0.2542 -0.0473  0.2069   909.5090  0.094233 -415.695058 -415.689495 -415.688551 -415.724944  22.331 -1494.119637 -1502.183755 -1509.294687 -1403.115144
24520    gdb_24521                c1cnc2c(n1)nco2       4.09123    1.840070    1.269220   1.1792   67.76 -0.2642 -0.0720  0.1922   874.4741  0.082304 -431.737427 -431.732020 -431.731075 -431.767217  21.351 -1372.102394 -1379.375224 -1385.892532 -1287.415035
24521    gdb_24522                c1c2c(ncn1)ocn2       4.19997    1.780030    1.250180   1.5374   66.57 -0.2673 -0.0609  0.2065   882.0292  0.082525 -431.742231 -431.736775 -431.735831 -431.772094  21.319 -1375.116948 -1382.359029 -1388.876965 -1290.475396
24522    gdb_24523              c1cc-2ccc[nH]c2c1       3.84521    1.657870    1.158420   3.2675   90.88 -0.1723 -0.0373  0.1350  1002.3679  0.129166 -363.681170 -363.674918 -363.673974 -363.711437  26.445 -1770.342196 -1780.640874 -1789.530794 -1660.084472
24523    gdb_24524              c1cc-2ccnc2[nH]c1       3.90653    1.710040    1.189390   3.6045   84.84 -0.1991 -0.0479  0.1512   965.7741  0.118240 -379.748043 -379.742066 -379.741121 -379.778149  24.854 -1663.701434 -1673.283496 -1681.579793 -1559.720055
24524    gdb_24525              c1cc-2cncc2[nH]c1       3.96258    1.652450    1.166150   5.6456   84.91 -0.1824 -0.0576  0.1248   977.8241  0.117733 -379.729353 -379.723271 -379.722327 -379.759570  25.184 -1651.973291 -1661.489465 -1669.786389 -1548.061565
24525    gdb_24526              c1cc-2nccc2[nH]c1       3.89586    1.704470    1.185710   5.1843   85.15 -0.2009 -0.0471  0.1538   967.5657  0.118075 -379.742793 -379.736787 -379.735843 -379.772918  24.982 -1660.407012 -1669.970876 -1678.267800 -1556.437556
24526    gdb_24527              c1cc-2ncnc2[nH]c1       3.95582    1.756610    1.216440   5.1524   78.90 -0.2349 -0.0587  0.1762   932.2485  0.107108 -395.810987 -395.805232 -395.804288 -395.840972  23.452 -1554.595189 -1563.427378 -1571.131306 -1456.915256
24527    gdb_24528              c1cc-2[nH]ccnc2c1       3.85518    1.722670    1.190640   4.2970   87.14 -0.1857 -0.0581  0.1275   966.3557  0.117237 -379.723535 -379.717440 -379.716496 -379.753704  25.475 -1648.322443 -1657.830460 -1666.127384 -1544.380598
24528    gdb_24529              c1cnc-2[nH]ccnc12       3.91457    1.777110    1.222240   3.5876   81.01 -0.2154 -0.0700  0.1454   930.4704  0.106247 -395.788692 -395.782860 -395.781916 -395.818705  23.929 -1540.604876 -1549.388747 -1557.092675 -1442.942513
24529    gdb_24530              c1cnc-2cncc2[nH]1       3.97814    1.715700    1.198720   6.0296   81.52 -0.1961 -0.0801  0.1160   942.3741  0.105611 -395.768386 -395.762445 -395.761501 -395.798510  24.314 -1527.862678 -1536.578151 -1544.282079 -1430.269969
24530    gdb_24531              c1cnc-2ncc[nH]c12       3.91616    1.772530    1.220230   6.4721   81.41 -0.2150 -0.0690  0.1460   931.8698  0.106067 -395.784418 -395.778565 -395.777620 -395.814445  24.034 -1537.922903 -1546.693596 -1554.396896 -1440.269324
24531    gdb_24532              c1cnc-2ncnc2[nH]1       3.97474    1.827400    1.251850   5.7560   75.07 -0.2503 -0.0819  0.1683   897.1518  0.095060 -411.850830 -411.845221 -411.844276 -411.880718  22.539 -1430.992859 -1439.027484 -1446.137789 -1339.629431
24532    gdb_24533              c1cc-2cnc[nH]c2c1       3.98080    1.665580    1.174260   2.8599   85.05 -0.1886 -0.0469  0.1417   973.5449  0.117703 -379.734238 -379.728141 -379.727197 -379.764460  25.198 -1655.038672 -1664.545434 -1672.842358 -1551.130084
24533    gdb_24534              c1cnc-2[nH]cncc12       4.04655    1.717110    1.205550   1.8700   79.34 -0.2140 -0.0586  0.1555   937.5581  0.106616 -395.799067 -395.793221 -395.792277 -395.829140  23.719 -1547.115282 -1555.890368 -1563.594296 -1449.490569
24534    gdb_24535              c1c-2cnc[nH]c2cn1       4.10858    1.658620    1.181610   4.1994   79.06 -0.2003 -0.0676  0.1327   949.5469  0.106207 -395.781214 -395.775265 -395.774321 -395.811404  24.002 -1535.912364 -1544.622816 -1552.326744 -1438.361070
24535    gdb_24536              c1cnc-2cnc[nH]c12       4.03173    1.714000    1.202700   4.9370   79.65 -0.2196 -0.0578  0.1619   938.9850  0.106470 -395.793680 -395.787813 -395.786869 -395.823767  23.807 -1543.734891 -1552.496799 -1560.200727 -1446.118963
24536    gdb_24537              c1c-2ncnc2[nH]cn1       4.09686    1.765090    1.233610   3.9762   73.68 -0.2501 -0.0703  0.1797   904.3388  0.095360 -411.859812 -411.854177 -411.853233 -411.889768  22.372 -1436.629145 -1444.647455 -1451.758387 -1345.308387
24537    gdb_24538                 c1cc-2cccoc2c1       3.85961    1.693010    1.176800   2.0740   86.21 -0.1908 -0.0598  0.1310   977.1792  0.116050 -383.538305 -383.532148 -383.531204 -383.568568  25.545 -1692.964061 -1702.433800 -1710.730724 -1589.441391
24538    gdb_24539                 c1cc-2ccnc2oc1       3.92657    1.746180    1.208670   3.8887   80.44 -0.2183 -0.0724  0.1459   941.4868  0.104949 -399.601524 -399.595611 -399.594667 -399.631634  24.119 -1584.030381 -1592.764052 -1600.467980 -1486.789077
24539    gdb_24540                 c1cc-2cncc2oc1       3.97805    1.686090    1.184180   4.7642   80.27 -0.2025 -0.0805  0.1220   953.3413  0.104587 -399.584584 -399.578582 -399.577638 -399.614813  24.331 -1573.400379 -1582.078201 -1589.782129 -1476.233748
24540    gdb_24541                 c1cc-2nccc2oc1       3.90927    1.741630    1.204850   3.2542   81.03 -0.2205 -0.0711  0.1494   942.4748  0.104913 -399.598341 -399.592433 -399.591489 -399.628454  24.087 -1582.033020 -1590.769828 -1598.473756 -1484.793598
24541    gdb_24542                 c1cc-2ncnc2oc1       3.97556    1.795330    1.236800   4.2927   74.91 -0.2515 -0.0846  0.1669   907.8688  0.093790 -415.663051 -415.657366 -415.656422 -415.693031  22.708 -1474.034956 -1482.022518 -1489.133450 -1383.089449
24542    gdb_24543                 c1cc-2nccoc2c1       3.86055    1.758090    1.207980   1.7101   82.06 -0.2066 -0.0817  0.1249   942.5676  0.104105 -399.578980 -399.572961 -399.572017 -399.609156  24.650 -1569.883818 -1578.550973 -1586.254901 -1472.683929
24543    gdb_24544                 c1cnc-2occnc12       3.92363    1.814710    1.240820   2.0940   76.43 -0.2371 -0.0959  0.1412   907.3719  0.092902 -415.640248 -415.634464 -415.633519 -415.670271  23.290 -1459.725869 -1467.651307 -1474.761612 -1368.807345
24544    gdb_24545                 c1coc-2cncc2n1       3.98747    1.746790    1.214680   3.7987   76.63 -0.2193 -0.1038  0.1155   919.9205  0.092467 -415.621795 -415.615911 -415.614967 -415.651946  23.548 -1448.146445 -1456.009133 -1463.120065 -1357.308242
24545    gdb_24546                 c1cnc-2nccoc12       3.92039    1.810550    1.238550   3.9094   77.00 -0.2369 -0.0942  0.1426   908.0256  0.092863 -415.638120 -415.632347 -415.631402 -415.668144  23.221 -1458.390529 -1466.322871 -1473.433175 -1367.472633
24546    gdb_24547                 c1coc-2ncnc2n1       3.98281    1.867610    1.271420   3.5943   70.96 -0.2701 -0.1093  0.1608   874.0250  0.081674 -431.700750 -431.695192 -431.694248 -431.730640  21.897 -1349.087247 -1356.265322 -1362.783258 -1264.462638
24547    gdb_24548                 c1cc-2cncoc2c1       3.99426    1.700560    1.192750   0.3848   80.23 -0.2061 -0.0700  0.1361   948.8755  0.104542 -399.593172 -399.587140 -399.586196 -399.623410  24.421 -1578.789426 -1587.448423 -1595.152351 -1481.628443
24548    gdb_24549                 c1cnc-2ocncc12       4.06604    1.753430    1.225110   1.8728   74.77 -0.2324 -0.0836  0.1488   913.6544  0.093309 -415.654731 -415.648926 -415.647981 -415.684829  23.073 -1468.814081 -1476.726342 -1483.836647 -1377.942621
24549    gdb_24550                 c1c-2cncoc2cn1       4.12444    1.691480    1.199530   2.6038   74.24 -0.2198 -0.0910  0.1288   925.6972  0.093015 -415.638230 -415.632332 -415.631388 -415.668456  23.260 -1458.459555 -1466.313458 -1473.424390 -1367.668416
24550    gdb_24551                 c1cnc-2cncoc12       4.04285    1.750910    1.221770   2.4469   75.26 -0.2388 -0.0822  0.1566   914.4926  0.093264 -415.651045 -415.645245 -415.644300 -415.681146  23.038 -1466.501083 -1474.416482 -1481.526786 -1375.631505
24551    gdb_24552                 c1c-2ncnc2ocn1       4.11443    1.803860    1.254050   2.2523   69.45 -0.2690 -0.0967  0.1722   880.4525  0.082020 -431.714010 -431.708418 -431.707474 -431.743988  21.730 -1357.408016 -1364.564756 -1371.082692 -1272.838628
24552    gdb_24553                N1C=CC=CC=CC=C1       2.64333    1.774670    1.227380   0.3589   88.14 -0.2004 -0.0326  0.1678  1026.1334  0.149403 -364.777621 -364.770002 -364.769058 -364.809218  30.632 -1830.523447 -1841.741425 -1851.817337 -1707.729348
24553    gdb_24554                N1C=CC=CC=CN=C1       2.04821    1.966250    1.083040   2.7082   92.99 -0.1965 -0.0163  0.1803  1103.0883  0.139150 -380.869197 -380.861557 -380.860613 -380.901557  29.427 -1739.384039 -1749.699660 -1759.182576 -1623.446104
24554    gdb_24555                N1C=CC=CC=NC=C1       2.81368    1.774310    1.167710   1.8677   85.74 -0.2018 -0.0515  0.1502  1017.1494  0.138377 -380.824658 -380.817435 -380.816490 -380.855821  29.270 -1711.435416 -1722.012708 -1731.494996 -1594.746353
24555    gdb_24556                 c1ccnccc[nH]c1       2.09068    1.916630    1.074110   3.8711   93.40 -0.1928 -0.0223  0.1705  1107.8168  0.139319 -380.862203 -380.854590 -380.853645 -380.894531  29.363 -1734.995242 -1745.327805 -1754.810093 -1619.037226
24556    gdb_24557                N1C=CC=CN=CN=C1       2.19181    2.059290    1.215540   3.9081   84.07 -0.2047 -0.0121  0.1925  1008.8810  0.127025 -396.931743 -396.924205 -396.923261 -396.963717  28.734 -1630.028046 -1639.518492 -1648.408412 -1520.225266
24557    gdb_24558                 c1c[nH]cnccnc1       2.17887    2.003320    1.161400   4.2671   85.91 -0.1915 -0.0279  0.1636  1036.4696  0.126863 -396.917954 -396.910394 -396.909450 -396.950080  28.770 -1621.375324 -1630.851965 -1639.741885 -1511.667926
24558    gdb_24559                N1C=CC=NC=NC=C1       2.76522    1.859150    1.225610   2.8918   84.05 -0.2043 -0.0567  0.1476   980.5716  0.125824 -396.894122 -396.886703 -396.885759 -396.926029  28.688 -1606.420530 -1615.985650 -1624.875570 -1496.575707
24559    gdb_24560                N1C=CN=CC=CN=C1       2.18509    2.040050    1.194410   2.2219   85.34 -0.2042 -0.0265  0.1777  1019.2805  0.126720 -396.922439 -396.914877 -396.913933 -396.954466  28.861 -1624.189702 -1633.665088 -1642.555008 -1514.420180
24560    gdb_24561                 c1cnccncc[nH]1       2.09977    2.011290    1.106040   2.8036   89.86 -0.1936 -0.0428  0.1508  1066.4322  0.126577 -396.902768 -396.895140 -396.894196 -396.935249  28.894 -1611.845973 -1621.279943 -1630.169863 -1502.361340
24561    gdb_24562                N1C=CN=CN=CN=C1       2.29261    2.150110    1.302130   3.5161   77.84 -0.2186 -0.0206  0.1980   946.5642  0.115651 -412.994181 -412.986872 -412.985928 -413.025857  27.576 -1520.604282 -1529.349247 -1537.646171 -1416.991878
24562    gdb_24563                 c1ccnc[nH]cnc1       2.10084    2.096210    1.176930   2.5927   86.19 -0.1988 -0.0187  0.1801  1028.6044  0.126815 -396.928178 -396.920635 -396.919691 -396.960246  28.776 -1627.790976 -1637.278285 -1646.168205 -1518.047182
24563    gdb_24564                 c1cncnc[nH]cn1       2.23884    2.139140    1.260600   4.2362   79.70 -0.1982 -0.0300  0.1682   966.1640  0.115149 -412.985625 -412.978258 -412.977314 -413.017414  27.798 -1515.235315 -1523.943885 -1532.240809 -1411.693820
24564    gdb_24565                    c1ccccoccc1       2.12044    1.882010    1.099910   0.1984   89.81 -0.2169 -0.0227  0.1942  1098.9518  0.137359 -384.674793 -384.666996 -384.666052 -384.707609  29.578 -1778.268890 -1788.486619 -1797.969535 -1662.977289
24565    gdb_24566                O1C=CC=CC=CN=C1       2.19132    1.992440    1.193940   1.1767   83.66 -0.2108 -0.0167  0.1941  1025.8303  0.125352 -400.739895 -400.732292 -400.731347 -400.772136  28.821 -1670.516809 -1679.967095 -1688.856387 -1561.241764
24566    gdb_24567                    c1ccnccocc1       2.20659    1.995850    1.200900   1.8950   82.45 -0.2143 -0.0412  0.1731  1021.2444  0.125193 -400.725621 -400.717973 -400.717028 -400.757983  28.850 -1661.559746 -1670.981793 -1679.871086 -1552.360630
24567    gdb_24568                    c1ccocccnc1       2.23819    1.969290    1.209940   1.1852   82.52 -0.2152 -0.0286  0.1866  1017.0633  0.125222 -400.729345 -400.721716 -400.720772 -400.761667  28.819 -1663.896589 -1673.330560 -1682.220480 -1554.672373
24568    gdb_24569                O1C=CC=CN=CN=C1       2.32421    2.053470    1.285150   1.7898   77.55 -0.2195 -0.0191  0.2004   960.4595  0.113976 -416.801800 -416.794461 -416.793517 -416.833600  27.664 -1560.758583 -1569.485350 -1577.782274 -1457.584180
24569    gdb_24570                    c1cnccncoc1       2.29460    2.025570    1.244350   2.3809   78.54 -0.2041 -0.0320  0.1721   979.3431  0.113489 -416.788654 -416.781180 -416.780236 -416.820843  27.901 -1552.509349 -1561.151403 -1569.448327 -1449.579048
24570    gdb_24571                    c1cncnccoc1       2.29663    2.084460    1.281730   2.2244   77.11 -0.2245 -0.0450  0.1795   960.6289  0.113821 -416.788897 -416.781547 -416.780603 -416.820721  27.685 -1552.661834 -1561.381699 -1569.678623 -1449.502492
24571    gdb_24572                O1C=CN=CC=CN=C1       2.30507    2.046560    1.262330   1.2697   78.34 -0.2187 -0.0364  0.1823   970.6458  0.113639 -416.791306 -416.783932 -416.782987 -416.823139  27.857 -1554.173503 -1562.878308 -1571.174604 -1451.019809
24572    gdb_24573                    c1cnccoccn1       2.25287    2.057410    1.247590   0.8799   77.74 -0.2096 -0.0467  0.1628   978.5470  0.113000 -416.768695 -416.761109 -416.760165 -416.801164  28.190 -1539.984897 -1548.556670 -1556.853594 -1437.230298
24573    gdb_24574                O1C=CN=CN=CN=C1       2.42619    2.130000    1.355100   1.7463   72.26 -0.2316 -0.0338  0.1979   908.8922  0.102704 -432.861477 -432.854407 -432.853463 -432.892942  26.443 -1449.602266 -1457.608653 -1465.312581 -1352.595022
24574    gdb_24575                    c1ccncocnc1       2.21771    2.102250    1.248040   0.5024   79.45 -0.2104 -0.0185  0.1919   977.7725  0.113638 -416.803116 -416.795677 -416.794733 -416.835209  27.886 -1561.584384 -1570.248401 -1578.545325 -1458.593842
24575    gdb_24576                O1C=NC=CN=CN=C1       2.34421    2.149080    1.322940   2.1424   73.93 -0.2108 -0.0317  0.1791   923.4113  0.102175 -432.860042 -432.852831 -432.851887 -432.891802  26.755 -1448.701790 -1456.619699 -1464.323627 -1351.879662
24576    gdb_24577               c1cc2n(c1)CC=CC2       3.56446    1.603840    1.121270   1.9179   83.85 -0.1918  0.0209  0.2127  1059.7357  0.151367 -364.865386 -364.858281 -364.857336 -364.897124  28.254 -1885.596774 -1897.137292 -1907.212577 -1762.891154
24577    gdb_24578               c1c2n(cn1)CC=CC2       3.64465    1.603330    1.128860   4.0289   79.01 -0.2105  0.0117  0.2222  1035.0030  0.140359 -380.924529 -380.917657 -380.916712 -380.956164  26.792 -1774.105367 -1784.902915 -1794.385203 -1657.712488
24578    gdb_24579               c1cn2c(n1)CC=CC2       3.60755    1.646110    1.146150   3.5856   79.02 -0.2119  0.0127  0.2246  1025.8002  0.140261 -380.928108 -380.921272 -380.920328 -380.959538  26.894 -1776.351222 -1787.171360 -1796.654276 -1659.829703
24579    gdb_24580             c1cc([nH]c1)C2CCC2       4.76360    0.953190    0.907990   1.8212   87.20 -0.1920  0.0469  0.2389  1357.6187  0.173815 -366.040947 -366.032912 -366.031967 -366.074955  31.106 -1995.420262 -2008.154302 -2019.415578 -1860.768125
24580    gdb_24581                c1cc(oc1)C2CCC2       4.75179    1.007490    0.956940   0.3923   83.33 -0.2105  0.0195  0.2300  1292.6751  0.161399 -385.912672 -385.904961 -385.904016 -385.945627  29.674 -1927.197483 -1939.246283 -1949.914564 -1798.622144
24581    gdb_24582             c1c([nH]cn1)C2CCC2       4.81035    0.996030    0.889720   3.7650   81.92 -0.2126  0.0328  0.2454  1324.4043  0.162660 -382.100165 -382.092365 -382.091421 -382.133635  29.658 -1883.975918 -1895.968243 -1906.637151 -1755.363556
24582    gdb_24583                c1c(ocn1)C2CCC2       4.91232    1.000110    0.956700   2.1390   78.73 -0.2326  0.0038  0.2364  1271.1355  0.150196 -401.973235 -401.965709 -401.964765 -402.006104  28.336 -1816.597139 -1827.872849 -1837.948761 -1694.345209
24583    gdb_24584             c1cnc([nH]1)C2CCC2       4.82161    0.992650    0.946350   3.3824   82.57 -0.2128  0.0308  0.2436  1300.6417  0.162527 -382.102944 -382.095168 -382.094224 -382.136162  29.791 -1885.719766 -1897.727151 -1908.396059 -1756.949271
24584    gdb_24585                c1coc(n1)C2CCC2       4.92272    1.001930    0.958230   1.1053   78.79 -0.2331  0.0063  0.2393  1276.0144  0.150049 -401.974543 -401.966934 -401.965990 -402.008495  28.429 -1817.417921 -1828.641547 -1838.717459 -1695.845583
24585    gdb_24586              C1CC(O1)C1=CC=CN1       4.68232    1.068260    0.974250   1.8180   79.96 -0.1992  0.0324  0.2315  1238.3542  0.150189 -401.965488 -401.957778 -401.956834 -401.998549  29.196 -1811.735827 -1822.896075 -1832.971987 -1689.604378
24586    gdb_24587              C1CC(O1)C1=CC=CO1       4.69718    1.081440    1.010490   1.7127   76.08 -0.2223  0.0037  0.2260  1203.5659  0.137575 -421.832368 -421.824847 -421.823902 -421.865413  27.863 -1740.472768 -1750.863062 -1760.345350 -1625.068842
24587    gdb_24588              C1CC(O1)C1=CN=CN1       4.83944    1.036370    0.951800   4.4557   75.16 -0.2184  0.0214  0.2398  1238.7525  0.138700 -418.020055 -418.012421 -418.011477 -418.053580  27.942 -1697.372939 -1707.691697 -1717.174613 -1581.910028
24588    gdb_24589              C1CC(O1)C1=CN=CO1       4.82847    1.074990    0.967300   2.8696   70.77 -0.2380 -0.0012  0.2369  1201.1793  0.126130 -437.890817 -437.883392 -437.882448 -437.924186  26.659 -1628.545870 -1638.107224 -1646.997144 -1519.722632
24589    gdb_24590              C1CC(O1)C1=NC=CN1       4.69121    1.117840    0.996420   2.8714   74.62 -0.2165  0.0266  0.2430  1192.4243  0.138869 -418.026328 -418.018794 -418.017850 -418.059535  27.861 -1701.309303 -1711.690812 -1721.173728 -1585.646845
24590    gdb_24591              C1CC(O1)C1=NC=CO1       4.73336    1.110210    1.011200   1.3213   70.99 -0.2442 -0.0097  0.2345  1175.8707  0.126201 -437.891985 -437.884602 -437.883657 -437.925240  26.647 -1629.278800 -1638.866510 -1647.755803 -1520.384026
24591    gdb_24592             c1cc([nH]c1)N2CCC2       4.89847    1.069390    0.918870   2.2251   84.27 -0.1680  0.0575  0.2255  1282.1077  0.161938 -382.079226 -382.071222 -382.070278 -382.112546  30.560 -1870.836507 -1882.700820 -1893.369728 -1742.130019
24592    gdb_24593                c1cc(oc1)N2CCC2       4.95279    1.102850    0.932620   1.7198   80.96 -0.1758  0.0395  0.2153  1248.3895  0.149489 -401.951920 -401.944179 -401.943234 -401.984935  29.135 -1803.221785 -1814.362580 -1824.437864 -1681.061470
24593    gdb_24594                c1c(ocn1)N2CCC2       5.11404    1.095890    0.933510   3.4207   76.63 -0.1931  0.0219  0.2151  1226.5437  0.138309 -418.011984 -418.004446 -418.003501 -418.044909  27.757 -1692.308314 -1702.687313 -1712.169602 -1576.468898
24594    gdb_24595             c1cnc([nH]1)N2CCC2       4.96651    1.113850    0.944580   3.4788   79.78 -0.1825  0.0517  0.2342  1235.7505  0.150744 -398.145529 -398.137725 -398.136781 -398.178518  29.251 -1763.838065 -1774.938699 -1785.014611 -1641.301245
24595    gdb_24596                c1coc(n1)N2CCC2       5.05083    1.133820    0.954930   2.1315   76.35 -0.1957  0.0308  0.2265  1209.6698  0.138474 -418.019168 -418.011626 -418.010682 -418.051936  27.788 -1696.816339 -1707.192828 -1716.675744 -1580.878404
24596    gdb_24597             c1cc([nH]c1)C2COC2       4.86256    0.967270    0.913980   2.8058   79.05 -0.2018  0.0372  0.2390  1297.0328  0.150107 -401.958481 -401.950662 -401.949717 -401.992094  29.254 -1807.338872 -1818.430721 -1828.506005 -1685.553807
24597    gdb_24598                c1cc(oc1)C2COC2       4.82503    1.029710    0.968340   2.1443   75.24 -0.2207  0.0094  0.2301  1229.7991  0.137668 -421.829487 -421.821970 -421.821026 -421.862514  27.822 -1738.664914 -1749.057718 -1758.540634 -1623.249694
24598    gdb_24599             c1c([nH]cn1)C2COC2       4.98969    0.965810    0.917050   3.8914   74.35 -0.2217  0.0238  0.2455  1272.7193  0.138807 -418.016724 -418.009076 -418.008132 -418.050957  27.835 -1695.282707 -1705.592680 -1715.075596 -1580.264072
24599    gdb_24600                c1c(ocn1)C2COC2       4.98660    1.022950    0.968800   0.6745   70.78 -0.2435 -0.0066  0.2369  1207.6071  0.126413 -437.889368 -437.882026 -437.881082 -437.922347  26.502 -1627.636609 -1637.250047 -1646.139967 -1518.568642
24600    gdb_24601             c1cnc([nH]1)C2COC2       4.45742    1.147960    1.050460   1.7802   74.03 -0.2189  0.0260  0.2448  1150.8661  0.139120 -418.021141 -418.013781 -418.012837 -418.053664  27.664 -1698.054414 -1708.545110 -1718.028026 -1581.962739
24601    gdb_24602                c1coc(n1)C2COC2       5.03983    1.016230    0.963950   2.7453   70.82 -0.2433 -0.0045  0.2388  1217.8746  0.126250 -437.890426 -437.883019 -437.882075 -437.924250  26.608 -1628.300514 -1637.873164 -1646.763084 -1519.762792
24602    gdb_24603               c1c[nH]cc1C2CCC2       4.75678    0.941130    0.896680   1.8292   86.10 -0.1975  0.0457  0.2432  1367.6041  0.173765 -366.038526 -366.030469 -366.029525 -366.072771  31.201 -1993.901062 -2006.621297 -2017.883201 -1859.397646
24603    gdb_24604             c1c(nc[nH]1)C2CCC2       4.79960    0.999190    0.897120   3.2599   81.68 -0.2145  0.0361  0.2506  1321.8884  0.162458 -382.100513 -382.092695 -382.091751 -382.134143  29.831 -1884.194291 -1896.175321 -1906.844229 -1755.682331
24604    gdb_24605                  c1cocc1C2CCC2       4.75095    0.982960    0.870540   0.8637   81.15 -0.2176  0.0242  0.2418  1343.2419  0.161383 -385.906575 -385.898831 -385.897887 -385.939832  29.703 -1923.371561 -1935.399653 -1946.068561 -1794.985729
24605    gdb_24606                c1c(nco1)C2CCC2       4.85267    1.005000    0.894020   1.2629   77.10 -0.2366  0.0075  0.2441  1301.6039  0.150028 -401.969765 -401.962199 -401.961255 -402.002928  28.445 -1814.419683 -1825.670292 -1835.746204 -1692.352240
24606    gdb_24607              C1CC(O1)C1=CNC=C1       4.67663    1.038350    0.935490   1.9658   78.59 -0.2024  0.0447  0.2472  1267.3557  0.150012 -401.962074 -401.954255 -401.953310 -401.995439  29.423 -1809.593511 -1820.685361 -1830.760645 -1687.652825
24607    gdb_24608              C1CC(O1)C1=CNC=N1       4.72212    1.075890    0.960240   2.8902   74.16 -0.2188  0.0324  0.2511  1222.0731  0.138702 -418.023479 -418.015880 -418.014936 -418.056739  28.031 -1699.521530 -1709.862251 -1719.345167 -1583.892329
24608    gdb_24609              C1CC(O1)C1=COC=C1       4.68873    1.050090    0.937190   2.0293   73.87 -0.2214  0.0195  0.2409  1243.1909  0.137542 -421.828892 -421.821338 -421.820394 -421.862074  27.952 -1738.291546 -1748.661133 -1758.144049 -1622.973590
24609    gdb_24610              C1CC(O1)C1=COC=N1       4.75202    1.081270    0.962580   1.2635   69.62 -0.2409  0.0031  0.2440  1200.4333  0.126215 -437.891536 -437.884162 -437.883218 -437.924644  26.680 -1628.997049 -1638.590406 -1647.480326 -1520.010031
24610    gdb_24611               c1c[nH]cc1N2CCC2       4.89497    1.056130    0.897250   1.4075   83.72 -0.1666  0.0556  0.2222  1296.3502  0.161821 -382.077494 -382.069468 -382.068524 -382.110522  30.750 -1869.749662 -1881.600169 -1892.269077 -1740.859941
24611    gdb_24612             c1c(nc[nH]1)N2CCC2       4.99689    1.089860    0.924070   2.7559   79.89 -0.1746  0.0407  0.2153  1251.6270  0.150739 -398.142529 -398.134775 -398.133831 -398.175339  29.248 -1761.955538 -1773.087548 -1783.163460 -1639.306394
24612    gdb_24613                  c1cocc1N2CCC2       4.98644    1.050420    0.895720   1.8176   79.30 -0.1847  0.0297  0.2145  1279.7267  0.149546 -401.945890 -401.938201 -401.937256 -401.978730  29.091 -1799.437906 -1810.611331 -1820.686616 -1677.167777
24613    gdb_24614                c1c(nco1)N2CCC2       5.09492    1.081990    0.920770   1.6981   75.49 -0.1929  0.0131  0.2060  1236.7543  0.138373 -418.011843 -418.004340 -418.003396 -418.044555  27.792 -1692.219836 -1702.620797 -1712.103713 -1576.246760
24614    gdb_24615               c1c[nH]cc1C2COC2       4.80861    0.963060    0.908520   3.1084   77.98 -0.2065  0.0366  0.2431  1300.4365  0.150091 -401.957085 -401.949223 -401.948279 -401.990929  29.313 -1806.462869 -1817.527735 -1827.603647 -1684.822759
24615    gdb_24616             c1c(nc[nH]1)C2COC2       4.91089    0.983630    0.930660   3.9924   73.88 -0.2236  0.0234  0.2471  1260.7072  0.138686 -418.018660 -418.010988 -418.010044 -418.052787  27.940 -1696.497564 -1706.792477 -1716.275393 -1581.412414
24616    gdb_24617                  c1cocc1C2COC2       4.88657    0.959980    0.908470   1.7595   73.48 -0.2257  0.0092  0.2350  1282.6617  0.137542 -421.823541 -421.815892 -421.814948 -421.858095  27.866 -1734.933746 -1745.243719 -1754.726635 -1620.476732
24617    gdb_24618                c1c(nco1)C2COC2       4.88894    1.016630    0.913060   1.7057   69.28 -0.2468 -0.0018  0.2450  1237.8267  0.126170 -437.886559 -437.879089 -437.878145 -437.920565  26.624 -1625.873936 -1635.407053 -1644.296973 -1517.450421
24618    gdb_24619                c1ccn(c1)C2CCC2       4.78195    1.001170    0.952880   2.0676   86.05 -0.1999  0.0459  0.2458  1308.2609  0.173718 -366.036087 -366.028267 -366.027323 -366.069139  30.608 -1992.370568 -2005.239522 -2016.501427 -1857.118533
24619    gdb_24620                c1cn(cn1)C2CCC2       4.89090    1.002580    0.958490   4.0655   81.10 -0.2188  0.0314  0.2502  1282.4943  0.162561 -382.095075 -382.087425 -382.086481 -382.128283  29.193 -1880.781897 -1892.868348 -1903.537256 -1752.005128
24620    gdb_24621                c1ccn(c1)C2COC2       4.80102    1.033140    0.971530   1.2146   78.13 -0.2090  0.0354  0.2444  1237.9451  0.149800 -401.951681 -401.943965 -401.943021 -401.985318  28.789 -1803.071810 -1814.228293 -1824.304205 -1681.301806
24621    gdb_24622                c1cn(cn1)C2COC2       4.91879    1.032380    0.975530   3.1679   73.32 -0.2283  0.0203  0.2486  1214.4855  0.138589 -418.009806 -418.002278 -418.001334 -418.043376  27.405 -1690.941600 -1701.326874 -1710.809790 -1575.506927
24622    gdb_24623            c1cc2n(c1)C3(C2)CC3       4.05556    1.380830    1.131670   2.1321   84.51 -0.1957  0.0540  0.2497  1092.3012  0.149460 -364.797368 -364.790043 -364.789098 -364.829407  29.205 -1842.914867 -1854.317333 -1864.392617 -1720.398127
24623    gdb_24624            c1c2n(cn1)C3(C2)CC3       4.17173    1.372580    1.134820   4.2224   79.82 -0.2148  0.0400  0.2548  1070.4043  0.138425 -380.853888 -380.846842 -380.845897 -380.885489  27.737 -1729.777504 -1740.465865 -1749.948153 -1613.363290
24624    gdb_24625              c1cn2c(n1)CC23CC3       4.19084    1.383220    1.143670   3.9636   79.52 -0.2136  0.0421  0.2557  1066.2508  0.138120 -380.854999 -380.847858 -380.846913 -380.886966  27.944 -1730.474667 -1741.103414 -1750.585703 -1614.290120
24625    gdb_24626              c1cc2n(c1)CC23CC3       4.20071    1.318580    1.098910   2.0371   85.39 -0.1908  0.0529  0.2438  1118.0521  0.149812 -364.796611 -364.789239 -364.788295 -364.828816  29.049 -1842.439843 -1853.812816 -1863.888728 -1720.027269
24626    gdb_24627            c1cn2c(n1)C3(C2)CC3       4.21763    1.360080    1.128620   3.6484   80.54 -0.2091  0.0414  0.2505  1080.2977  0.138545 -380.855092 -380.847896 -380.846952 -380.887235  27.759 -1730.533025 -1741.127259 -1750.610175 -1614.458920
24627    gdb_24628              c1c2n(cn1)CC23CC3       4.32409    1.312140    1.102540   4.1351   80.64 -0.2098  0.0401  0.2498  1095.0321  0.138793 -380.853178 -380.846111 -380.845167 -380.884834  27.595 -1729.331973 -1740.007156 -1749.490072 -1612.952271
24628    gdb_24629              C1NC11CN2C=CC=C12       4.27364    1.329970    1.103450   0.9309   81.86 -0.1984  0.0415  0.2399  1090.9570  0.138701 -380.839360 -380.832215 -380.831271 -380.871185  28.055 -1720.661053 -1731.287291 -1740.770207 -1604.387401
24629    gdb_24630              C1NC11CN2C=CN=C12       4.29230    1.371690    1.133000   2.4473   77.06 -0.2159  0.0294  0.2453  1053.8502  0.127404 -396.897302 -396.890331 -396.889387 -396.929061  26.778 -1608.416009 -1618.262252 -1627.152172 -1498.478314
24630    gdb_24631              C1NC11CN2C=NC=C12       4.40312    1.323020    1.106730   2.7845   77.09 -0.2171  0.0302  0.2474  1068.3374  0.127603 -396.895358 -396.888477 -396.887532 -396.926857  26.638 -1607.196131 -1617.098851 -1625.988143 -1497.095284
24631    gdb_24632              C1OC11CN2C=CC=C12       4.37854    1.326480    1.101050   2.2179   78.05 -0.2067  0.0337  0.2404  1074.8701  0.125935 -400.720980 -400.713980 -400.713035 -400.752644  27.237 -1658.647477 -1668.476150 -1677.365442 -1549.010359
24632    gdb_24633              C1OC11CN2C=CN=C12       4.40522    1.365420    1.129680   3.8676   73.28 -0.2249  0.0191  0.2439  1038.7308  0.114572 -416.776987 -416.770178 -416.769234 -416.808496  25.986 -1545.188202 -1554.247549 -1562.544473 -1441.831194
24633    gdb_24634              C1OC11CN2C=NC=C12       4.51517    1.319480    1.104310   3.6501   73.22 -0.2259  0.0227  0.2485  1052.3200  0.114793 -416.776311 -416.769555 -416.768610 -416.807721  25.847 -1544.764006 -1553.856611 -1562.152908 -1441.344875
24634    gdb_24635                c1ccc(cc1)C2CC2       4.25536    1.101360    0.939910   0.4876   90.87 -0.2251  0.0023  0.2274  1275.6169  0.162416 -348.812162 -348.804709 -348.803765 -348.844408  29.737 -2000.802406 -2013.013731 -2023.682640 -1872.038187
24635    gdb_24636                  c1cnccc1C2CC2       4.43923    1.098670    0.946360   2.9161   86.18 -0.2476 -0.0180  0.2297  1247.4139  0.150942 -364.861195 -364.853872 -364.852928 -364.893449  28.580 -1882.966884 -1894.370605 -1904.446517 -1760.585059
24636    gdb_24637                c1cc(cnc1)C2CC2       4.32504    1.119570    0.956540   2.4081   86.45 -0.2379 -0.0173  0.2206  1241.1231  0.150873 -364.859521 -364.852191 -364.851247 -364.891771  28.633 -1881.916434 -1893.315762 -1903.391674 -1759.532098
24637    gdb_24638                c1cnc(cn1)C2CC2       4.40389    1.153040    0.984750   0.9788   83.02 -0.2426 -0.0425  0.2001  1199.4316  0.138862 -380.906703 -380.899475 -380.898531 -380.938887  27.770 -1762.919392 -1773.493546 -1782.976462 -1646.871015
24638    gdb_24639                c1c(cncn1)C2CC2       4.46607    1.124380    0.966800   3.0158   81.63 -0.2462 -0.0371  0.2091  1212.0973  0.139142 -380.910218 -380.902970 -380.902026 -380.942487  27.673 -1765.125086 -1775.686690 -1785.169606 -1649.130048
24639    gdb_24640                c1ccnc(c1)C2CC2       4.33677    1.135630    0.968770   1.7045   86.86 -0.2377 -0.0162  0.2215  1232.2407  0.150736 -364.862531 -364.855206 -364.854262 -364.894710  28.721 -1883.805236 -1895.207702 -1905.283614 -1761.376347
24640    gdb_24641                c1cnc(nc1)C2CC2       4.44366    1.193110    1.015300   1.2843   82.90 -0.2440 -0.0346  0.2094  1174.5634  0.139070 -380.918194 -380.910990 -380.910046 -380.950295  27.696 -1770.130098 -1780.719312 -1790.202228 -1654.029638
24641    gdb_24642                c1cnc(cn1)C2CC2       4.40389    1.153040    0.984750   0.9788   83.02 -0.2426 -0.0425  0.2001  1199.4315  0.138862 -380.906703 -380.899475 -380.898531 -380.938887  27.770 -1762.919392 -1773.493546 -1782.976462 -1646.871015
24642    gdb_24643                  c1cncnc1C2CC2       4.52552    1.134030    0.976480   2.8417   81.84 -0.2465 -0.0318  0.2147  1203.6514  0.139156 -380.914634 -380.907412 -380.906467 -380.946811  27.676 -1767.896166 -1778.474085 -1787.956374 -1651.843396
24643    gdb_24644                c1ncnc(n1)C2CC2       4.62541    1.193920    1.024850   1.3442   77.78 -0.2642 -0.0457  0.2184  1145.6493  0.127565 -396.973109 -396.966001 -396.965057 -397.005184  26.664 -1655.985583 -1665.745858 -1674.635778 -1546.246182
24644    gdb_24645                c1ccc(cc1)N2CC2       4.25106    1.191930    0.969570   1.3608   88.17 -0.2058  0.0044  0.2103  1210.9938  0.150453 -364.849537 -364.842189 -364.841245 -364.881670  28.886 -1875.651384 -1887.039417 -1897.115329 -1753.193630
24645    gdb_24646                c1cc(cnc1)N2CC2       4.34975    1.205960    0.983550   2.8567   83.95 -0.2178 -0.0178  0.2000  1179.4830  0.138936 -380.896541 -380.889328 -380.888383 -380.928650  27.757 -1756.542646 -1767.126212 -1776.608501 -1640.447205
24646    gdb_24647                c1cnc(cn1)N2CC2       4.46880    1.246860    1.017610   1.7847   80.74 -0.2288 -0.0407  0.1881  1135.6923  0.127098 -396.947554 -396.940441 -396.939497 -396.979694  26.799 -1639.949591 -1649.706728 -1658.596648 -1530.250978
24647    gdb_24648                c1c(cncn1)N2CC2       4.46760    1.216690    0.996130   3.4564   79.33 -0.2316 -0.0365  0.1951  1149.8506  0.127216 -396.946361 -396.939235 -396.938291 -396.978487  26.795 -1639.200973 -1648.949952 -1657.839872 -1529.493574
24648    gdb_24649                c1ccnc(c1)N2CC2       4.36054    1.236610    1.006210   1.7922   84.44 -0.2171 -0.0152  0.2019  1164.1571  0.138965 -380.903658 -380.896443 -380.895499 -380.935807  27.761 -1761.008627 -1771.590939 -1781.073855 -1644.938287
24649    gdb_24650                c1cnc(nc1)N2CC2       4.48810    1.276310    1.032970   1.4847   80.42 -0.2297 -0.0324  0.1972  1125.3669  0.127396 -396.957442 -396.950352 -396.949408 -396.989424  26.727 -1646.154400 -1655.925970 -1664.815890 -1536.356640
24650    gdb_24651                c1cnc(cn1)N2CC2       4.46880    1.246860    1.017610   1.7847   80.74 -0.2288 -0.0407  0.1881  1135.6923  0.127098 -396.947554 -396.940441 -396.939497 -396.979694  26.799 -1639.949591 -1649.706728 -1658.596648 -1530.250978
24651    gdb_24652                  c1cncnc1N2CC2       4.56515    1.229010    1.008500   3.1087   79.62 -0.2392 -0.0253  0.2139  1140.7748  0.127505 -396.956806 -396.949709 -396.948765 -396.988833  26.680 -1645.755304 -1655.522482 -1664.412402 -1535.985782
24652    gdb_24653                c1ncnc(n1)N2CC2       4.70008    1.267910    1.036040   2.2995   75.34 -0.2533 -0.0412  0.2120  1102.3153  0.115989 -413.013837 -413.006851 -413.005907 -413.045748  25.666 -1532.938599 -1541.886249 -1550.183173 -1429.473660
24653    gdb_24654               C1NC1C1=CC=CC=C1       4.31548    1.112100    0.943790   1.5890   87.03 -0.2293  0.0025  0.2318  1248.1152  0.151255 -364.853058 -364.845748 -364.844803 -364.885259  28.724 -1877.860843 -1889.272722 -1899.348006 -1755.445760
24654    gdb_24655               C1NC1C1=CC=NC=C1       4.50336    1.109370    0.950420   3.6709   82.26 -0.2472 -0.0200  0.2273  1220.0372  0.139754 -380.901366 -380.894196 -380.893252 -380.933506  27.579 -1759.570377 -1770.180926 -1779.663842 -1643.494389
24655    gdb_24656               C1NC1C1=CN=CC=C1       4.38786    1.130360    0.960130   3.6885   82.58 -0.2393 -0.0184  0.2209  1214.1856  0.139692 -380.899760 -380.892567 -380.891623 -380.931986  27.637 -1758.562597 -1769.158714 -1778.641630 -1642.540576
24656    gdb_24657               C1NC1C1=CN=CC=N1       4.47192    1.165560    0.989900   1.9520   78.92 -0.2402 -0.0440  0.1962  1171.6424  0.127721 -396.947123 -396.940047 -396.939102 -396.979233  26.756 -1639.679134 -1649.459490 -1658.348782 -1529.961696
24657    gdb_24658               C1NC1C1=CN=CN=C1       4.53287    1.136680    0.971370   3.7836   77.68 -0.2453 -0.0359  0.2094  1184.2397  0.127992 -396.950384 -396.943282 -396.942338 -396.982590  26.673 -1641.725441 -1651.489481 -1660.379401 -1532.068244
24658    gdb_24659               C1NC1C1=NC=CC=C1       4.39927    1.148390    0.974020   0.6364   82.82 -0.2403 -0.0176  0.2227  1203.9220  0.139640 -380.903707 -380.896542 -380.895597 -380.935781  27.681 -1761.039375 -1771.653062 -1781.135351 -1644.921972
24659    gdb_24660               C1NC1C1=NC=CC=N1       4.55056    1.187230    1.009120   1.3888   78.87 -0.2455 -0.0362  0.2093  1159.0198  0.127756 -396.953159 -396.946074 -396.945130 -396.985244  26.766 -1643.466779 -1653.241486 -1662.131406 -1533.733652
24660    gdb_24661               C1NC1C1=NC=CN=C1       4.47192    1.165560    0.989900   1.9520   78.92 -0.2402 -0.0440  0.1962  1171.6424  0.127721 -396.947123 -396.940047 -396.939102 -396.979233  26.756 -1639.679134 -1649.459490 -1658.348782 -1529.961696
24661    gdb_24662               C1NC1C1=NC=NC=C1       4.59477    1.146440    0.981820   2.7687   77.76 -0.2476 -0.0351  0.2125  1175.5991  0.128011 -396.955022 -396.947962 -396.947018 -396.987062  26.656 -1644.635828 -1654.426223 -1663.316143 -1534.874464
24662    gdb_24663               C1NC1C1=NC=NC=N1       4.74650    1.186890    1.018080   1.9910   73.71 -0.2602 -0.0499  0.2103  1130.6722  0.116200 -413.007109 -413.000117 -412.999173 -413.039171  25.750 -1528.716718 -1537.660604 -1545.957528 -1425.346533
24663    gdb_24664               C1OC1C1=CC=CC=C1       4.37263    1.120920    0.948410   1.6412   82.97 -0.2390 -0.0074  0.2316  1221.2382  0.138430 -384.735000 -384.727789 -384.726845 -384.767127  27.937 -1816.049324 -1826.634773 -1836.117689 -1700.325369
24664    gdb_24665               C1OC1C1=CC=NC=C1       4.56212    1.118050    0.954860   2.4974   78.22 -0.2543 -0.0299  0.2245  1193.5207  0.126894 -400.782390 -400.775319 -400.774374 -400.814449  26.808 -1697.182804 -1706.966925 -1715.856217 -1587.793553
24665    gdb_24666               C1OC1C1=CN=CC=C1       4.44730    1.139620    0.965200   3.1951   78.56 -0.2514 -0.0267  0.2247  1187.4040  0.126850 -400.781178 -400.774085 -400.773141 -400.813311  26.857 -1696.422263 -1706.192578 -1715.082498 -1587.079448
24666    gdb_24667               C1OC1C1=CN=CC=N1       4.52910    1.175470    0.994690   1.6741   74.86 -0.2496 -0.0527  0.1969  1145.5231  0.114860 -416.827652 -416.820678 -416.819734 -416.859671  25.979 -1576.980945 -1585.936754 -1594.233678 -1473.943967
24667    gdb_24668               C1OC1C1=CN=CN=C1       4.59714    1.145210    0.975930   2.6135   73.69 -0.2539 -0.0442  0.2097  1158.1616  0.115124 -416.830939 -416.823931 -416.822987 -416.863069  25.906 -1579.043567 -1587.978040 -1596.274964 -1476.076243
24668    gdb_24669               C1OC1C1=NC=CC=C1       4.45394    1.158050    0.978580   1.8596   78.70 -0.2515 -0.0262  0.2253  1177.5501  0.126794 -400.784876 -400.777814 -400.776870 -400.816867  26.901 -1698.742792 -1708.532559 -1717.422480 -1589.310870
24669    gdb_24670               C1OC1C1=NC=CC=N1       4.61650    1.195330    1.013010   2.8556   74.75 -0.2544 -0.0440  0.2105  1134.1548  0.114979 -416.834023 -416.827055 -416.826111 -416.866022  25.949 -1580.978805 -1589.938379 -1598.235303 -1477.929277
24670    gdb_24671               C1OC1C1=NC=CN=C1       4.52910    1.175470    0.994690   1.6741   74.86 -0.2496 -0.0527  0.1969  1145.5227  0.114860 -416.827652 -416.820678 -416.819734 -416.859671  25.979 -1576.980945 -1585.936754 -1594.233678 -1473.943967
24671    gdb_24672               C1OC1C1=NC=NC=C1       4.65302    1.155790    0.986210   1.7582   73.68 -0.2556 -0.0448  0.2108  1149.6276  0.115131 -416.835239 -416.828280 -416.827336 -416.867195  25.890 -1581.741856 -1590.707077 -1599.004001 -1478.665345
24672    gdb_24673               C1OC1C1=NC=NC=N1       4.81665    1.194970    1.022010   1.5917   69.62 -0.2758 -0.0606  0.2152  1106.0042  0.103378 -432.886976 -432.880094 -432.879150 -432.918971  24.950 -1465.603118 -1473.727477 -1481.431405 -1368.928454
24673    gdb_24674            c1coc(=NC2CC2)[nH]1       4.44255    1.141460    0.978980   3.1557   77.13 -0.1814  0.0291  0.2106  1203.0412  0.136627 -418.001461 -417.993297 -417.992353 -418.034735  30.563 -1685.705037 -1695.691215 -1705.174131 -1570.084621
24674    gdb_24675               c1coc(=NC2CC2)o1       4.53169    1.148690    0.988490   3.0320   72.50 -0.2083  0.0152  0.2235  1179.9971  0.124691 -437.871419 -437.863845 -437.862901 -437.904016  28.628 -1616.373450 -1625.841306 -1634.731226 -1507.065775
24675    gdb_24676               c1cc2n(c1)C=CCC2       3.62179    1.595080    1.142810   1.3178   86.65 -0.1977  0.0005  0.1982  1052.8264  0.151730 -364.870249 -364.863371 -364.862426 -364.901320  28.213 -1888.648350 -1900.331313 -1910.406597 -1765.524182
24676    gdb_24677               c1c2n(cn1)C=CCC2       3.70308    1.594950    1.150770   3.6133   81.42 -0.2177 -0.0124  0.2053  1028.0642  0.140647 -380.928529 -380.921863 -380.920919 -380.959508  26.777 -1776.615403 -1787.542218 -1797.025134 -1659.810878
24677    gdb_24678               c1cn2c(n1)CCC=C2       3.66401    1.635160    1.166120   3.1788   81.04 -0.2111 -0.0120  0.1991  1020.1133  0.140372 -380.930426 -380.923729 -380.922784 -380.961412  26.973 -1777.805788 -1788.713149 -1798.195438 -1661.005655
24678    gdb_24679               c1cc2n(c1)C=CCN2       3.71196    1.640920    1.168360   2.0238   82.94 -0.1874 -0.0005  0.1869  1016.9491  0.140076 -380.906991 -380.900144 -380.899200 -380.938060  27.912 -1763.100115 -1773.913350 -1783.396266 -1646.352065
24679    gdb_24680               c1cc2n(c1)C=CCO2       3.77234    1.677990    1.186650   2.2502   79.19 -0.1880 -0.0066  0.1814   990.3509  0.127361 -400.782634 -400.775915 -400.774971 -400.813661  26.997 -1697.335916 -1707.340920 -1716.230840 -1587.299076
24680    gdb_24681               c1c2n(cn1)C=CCO2       3.86240    1.676050    1.194040   4.2796   74.24 -0.2072 -0.0209  0.1863   966.7027  0.116254 -416.838982 -416.832494 -416.831550 -416.869901  25.519 -1584.090622 -1593.351400 -1601.648324 -1480.363384
24681    gdb_24682               c1cn2c(n1)OCC=C2       3.83580    1.721620    1.212270   4.3494   73.53 -0.2053 -0.0183  0.1871   958.1688  0.116176 -416.844600 -416.838092 -416.837148 -416.875531  25.601 -1587.615968 -1596.864195 -1605.161119 -1483.896260
24682    gdb_24683                c1ccc2c(c1)CCC2       3.54060    1.496490    1.081260   0.5263   89.31 -0.2278  0.0031  0.2309  1117.2920  0.163918 -348.848025 -348.841156 -348.840212 -348.879112  28.297 -2023.306762 -2035.884552 -2046.553460 -1893.815259
24683    gdb_24684                c1ccc2c(c1)CCN2       3.63928    1.532730    1.101300   1.5511   87.11 -0.1891  0.0080  0.1972  1081.6319  0.152683 -364.893263 -364.886505 -364.885560 -364.924165  27.895 -1903.089842 -1914.848106 -1924.923391 -1779.859625
24684    gdb_24685                c1ccc2c(c1)CCO2       3.67087    1.555890    1.110680   1.4899   82.31 -0.2075  0.0006  0.2081  1058.5900  0.140003 -384.771147 -384.764441 -384.763496 -384.802325  26.833 -1838.731892 -1849.634233 -1859.116522 -1722.412431
24685    gdb_24686                c1cc2c(nc1)CCC2       3.57957    1.547830    1.110830   2.0704   85.03 -0.2388 -0.0192  0.2196  1079.1476  0.152334 -364.897576 -364.890848 -364.889904 -364.928616  27.244 -1905.796289 -1917.573378 -1927.649290 -1782.652668
24686    gdb_24687                c1cc2c(nc1)NCC2       3.68949    1.589800    1.134090   2.3728   83.01 -0.1989 -0.0102  0.1887  1042.3646  0.141279 -380.948858 -380.942250 -380.941306 -380.979698  26.782 -1789.372034 -1800.335244 -1809.818160 -1672.480285
24687    gdb_24688                c1cc2c(nc1)OCC2       3.72727    1.612870    1.143590   3.4711   77.97 -0.2211 -0.0202  0.2009  1020.3069  0.128616 -400.824617 -400.818050 -400.817106 -400.855896  25.617 -1723.680627 -1733.781012 -1742.670932 -1613.801918
24688    gdb_24689                  c1cncc2c1CCC2       3.64800    1.502110    1.093750   2.7582   84.48 -0.2447 -0.0145  0.2302  1088.5905  0.152456 -364.895559 -364.888824 -364.887880 -364.926617  27.169 -1904.530603 -1916.303299 -1926.379211 -1781.398277
24689    gdb_24690                  c1cncc2c1CCN2       3.75522    1.538550    1.114360   3.4617   82.52 -0.2023 -0.0117  0.1906  1053.1067  0.141177 -380.939953 -380.933339 -380.932394 -380.970816  26.753 -1783.784066 -1794.743511 -1804.225799 -1666.906750
24690    gdb_24691                  c1cncc2c1CCO2       3.78676    1.561960    1.123600   3.6651   77.85 -0.2224 -0.0197  0.2027  1030.5997  0.128453 -400.816690 -400.810109 -400.809165 -400.847908  25.704 -1718.706363 -1728.797963 -1737.687883 -1608.789376
24691    gdb_24692                  c1cncc2c1OCC2       3.78840    1.560740    1.122280   2.8872   77.53 -0.2337 -0.0086  0.2251  1030.8863  0.128646 -400.820326 -400.813719 -400.812774 -400.851716  25.627 -1720.987986 -1731.063270 -1739.952563 -1611.178931
24692    gdb_24693                c1c2c(ncn1)CCC2       3.69315    1.552700    1.123700   2.9460   79.86 -0.2441 -0.0339  0.2102  1051.0193  0.140751 -380.947907 -380.941279 -380.940335 -380.978942  26.246 -1788.775273 -1799.725932 -1809.208848 -1672.005888
24693    gdb_24694                c1c2c(ncn1)NCC2       3.81446    1.593960    1.146010   4.0109   77.75 -0.2209 -0.0179  0.2030  1014.9378  0.129769 -397.002444 -396.995896 -396.994952 -397.033356  25.792 -1674.393560 -1684.505240 -1693.395160 -1563.924365
24694    gdb_24695                c1c2c(ncn1)OCC2       3.84980    1.617530    1.155710   3.9627   72.86 -0.2472 -0.0302  0.2170   993.1197  0.117087 -416.876769 -416.870228 -416.869284 -416.908777  24.538 -1607.802305 -1617.029825 -1625.326749 -1504.758424
24695    gdb_24696                c1cc2c(nc1)CCN2       3.67895    1.585580    1.130990   2.8174   83.21 -0.1987 -0.0120  0.1867  1044.1652  0.141045 -380.942521 -380.935905 -380.934961 -380.973365  26.875 -1785.395509 -1796.353699 -1805.836615 -1668.506270
24696    gdb_24697                c1cc2c(nc1)CCO2       3.70786    1.609120    1.139670   1.1887   78.32 -0.2182 -0.0201  0.1981  1021.9219  0.128345 -400.819546 -400.812949 -400.812005 -400.850885  25.786 -1720.498529 -1730.580088 -1739.470008 -1610.657471
24697    gdb_24698                c1cnc2c(n1)CCC2       3.61212    1.599750    1.139920   0.9397   81.20 -0.2374 -0.0446  0.1928  1042.5975  0.140424 -380.943446 -380.936840 -380.935895 -380.974440  26.358 -1785.975955 -1796.940420 -1806.422708 -1669.180843
24698    gdb_24699                c1cnc2c(n1)CCN2       3.72223    1.643130    1.162740   2.2763   79.47 -0.2092 -0.0328  0.1765  1006.8384  0.129282 -396.994933 -396.988418 -396.987474 -397.025759  25.978 -1669.680340 -1679.812728 -1688.702648 -1559.157180
24699    gdb_24700                c1cnc2c(n1)CCO2       3.75655    1.667520    1.172360   1.9531   74.36 -0.2328 -0.0443  0.1885   985.0589  0.116597 -416.869667 -416.863164 -416.862220 -416.901332  24.751 -1603.345736 -1612.597101 -1620.894025 -1500.086620
24700    gdb_24701                c1c2c(ncn1)CCN2       3.80128    1.590640    1.144470   3.8873   78.28 -0.2134 -0.0291  0.1843  1016.1600  0.129376 -396.992054 -396.985542 -396.984598 -397.022893  25.880 -1667.873741 -1678.008012 -1686.897932 -1557.358739
24701    gdb_24702                c1c2c(ncn1)CCO2       3.83001    1.614370    1.153010   3.0630   73.54 -0.2354 -0.0381  0.1974   994.4139  0.116622 -416.867871 -416.861353 -416.860409 -416.899376  24.800 -1602.218730 -1611.460682 -1619.757606 -1498.859212
24702    gdb_24703                c1cnc2c(n1)CNC2       3.71650    1.601000    1.145280   0.8675   76.94 -0.2288 -0.0496  0.1793  1016.1365  0.129216 -396.976418 -396.969850 -396.968906 -397.007485  25.689 -1658.062011 -1668.161140 -1677.051060 -1547.690080
24703    gdb_24704                c1ccc2c(c1)OCO2       3.82111    1.617020    1.145690   0.4389   75.04 -0.2039  0.0040  0.2079   998.7276  0.115815 -420.692654 -420.686127 -420.685182 -420.723917  25.418 -1653.143595 -1662.380528 -1670.676824 -1549.992411
24704    gdb_24705                c1cc2c(nc1)OCO2       3.88104    1.676670    1.179800   2.1662   70.99 -0.2154 -0.0179  0.1975   961.1496  0.104377 -436.745278 -436.738896 -436.737951 -436.776746  24.220 -1537.561457 -1546.000198 -1553.703499 -1440.916286
24705    gdb_24706                  c1cncc2c1OCO2       3.95027    1.623040    1.159040   2.6564   70.70 -0.2239 -0.0111  0.2128   971.0410  0.104298 -436.739271 -436.732818 -436.731874 -436.771213  24.229 -1533.792011 -1542.186199 -1549.890127 -1437.444279
24706    gdb_24707                c1c2c(ncn1)OCO2       4.01106    1.684910    1.195720   2.9045   66.25 -0.2372 -0.0311  0.2061   932.8003  0.092911 -452.794425 -452.788239 -452.787295 -452.825466  23.112 -1419.797471 -1427.470023 -1434.580955 -1329.261727
24707    gdb_24708                c1cnc2c(n1)OCO2       3.92499    1.741150    1.215630   1.0939   67.08 -0.2303 -0.0423  0.1880   923.9941  0.092796 -452.794478 -452.788347 -452.787403 -452.825352  23.162 -1419.830729 -1427.537794 -1434.648726 -1329.190191
24708    gdb_24709                c1ccc2c(c1)COC2       3.72304    1.500610    1.084700   1.4168   81.71 -0.2308 -0.0075  0.2233  1070.9684  0.139592 -384.762405 -384.755519 -384.754574 -384.794251  26.760 -1833.246208 -1844.035598 -1853.517886 -1717.345923
24709    gdb_24710                  c1cncc2c1COC2       3.84431    1.505540    1.097520   1.2274   77.07 -0.2473 -0.0253  0.2220  1042.3482  0.128111 -400.808650 -400.801917 -400.800972 -400.840373  25.631 -1713.661191 -1723.657409 -1732.546701 -1604.061096
24710    gdb_24711                c1cc2c(nc1)COC2       3.76585    1.553440    1.115360   2.4484   77.56 -0.2393 -0.0309  0.2084  1032.7870  0.127961 -400.810700 -400.803926 -400.802982 -400.842937  25.698 -1714.947584 -1724.918075 -1733.807995 -1605.670029
24711    gdb_24712                c1cnc2c(n1)COC2       3.80193    1.606530    1.145580   1.0727   73.86 -0.2491 -0.0574  0.1917   996.3235  0.115935 -416.854819 -416.848137 -416.847193 -416.887641  24.830 -1594.028482 -1603.167523 -1611.464447 -1491.495394
24712    gdb_24713                c1c2c(ncn1)COC2       3.89404    1.557550    1.128570   1.3408   72.60 -0.2555 -0.0460  0.2095  1004.7728  0.116285 -416.859656 -416.852988 -416.852044 -416.891804  24.721 -1597.063743 -1606.211569 -1614.508493 -1494.107714
24713    gdb_24714              C1CC2C1N1C=CC=C21       3.85403    1.546480    1.323010   1.9746   82.58 -0.1975  0.0441  0.2416   994.1696  0.151165 -364.799908 -364.793198 -364.792254 -364.831104  27.281 -1844.508740 -1856.297124 -1866.373036 -1721.463010
24714    gdb_24715              C1CC2C1N1C=CN=C21       3.89852    1.588030    1.361910   3.6314   77.51 -0.2171  0.0303  0.2474   958.9586  0.139822 -380.858121 -380.851593 -380.850649 -380.889214  26.036 -1732.433750 -1743.447160 -1752.930076 -1615.700761
24715    gdb_24716              C1CC2C1N1C=NC=C21       4.09965    1.503950    1.291190   4.1318   78.13 -0.2147  0.0352  0.2499   986.8103  0.139902 -380.855928 -380.849378 -380.848434 -380.887099  26.007 -1731.057623 -1742.057228 -1751.540144 -1614.373579
24716    gdb_24717              C1NC2C1N1C=CN=C21       3.98578    1.606860    1.381190   3.0983   73.93 -0.2221  0.0184  0.2405   929.3356  0.128707 -396.896257 -396.889903 -396.888959 -396.927151  25.180 -1607.760262 -1617.993678 -1626.883598 -1497.279772
24717    gdb_24718              C1NC2C1N1C=NC=C21       4.20590    1.516760    1.304820   2.8808   74.53 -0.2184  0.0235  0.2419   958.1857  0.128782 -396.894229 -396.887851 -396.886907 -396.925199  25.169 -1606.487673 -1616.706030 -1625.595950 -1496.054875
24718    gdb_24719              C1OC2C1N1C=CC=C21       4.10200    1.545170    1.319020   2.1733   75.64 -0.2093  0.0254  0.2347   956.4130  0.127251 -400.716652 -400.710235 -400.709291 -400.747616  25.569 -1655.931618 -1666.126129 -1675.016049 -1545.855244
24719    gdb_24720              C1OC2C1N1C=CN=C21       4.18273    1.577770    1.348040   4.2407   70.76 -0.2283  0.0114  0.2397   925.5058  0.115800 -416.772437 -416.766196 -416.765252 -416.803292  24.373 -1542.333036 -1551.748808 -1560.045732 -1438.565638
24720    gdb_24721              C1OC2C1N1C=NC=C21       4.35912    1.508270    1.294030   3.7333   71.11 -0.2274  0.0159  0.2432   945.8234  0.115974 -416.771713 -416.765474 -416.764529 -416.802613  24.275 -1541.878719 -1551.295747 -1559.592043 -1438.139559
24721    gdb_24722               c1cc2n(c1)CCC=C2       3.64128    1.594860    1.141500   1.7394   88.88 -0.1848 -0.0074  0.1774  1051.9556  0.152030 -364.872973 -364.866126 -364.865182 -364.904000  28.033 -1890.357685 -1902.060100 -1912.136012 -1767.205906
24722    gdb_24723               c1cn2c(n1)C=CCC2       3.67696    1.634890    1.164290   3.8556   83.30 -0.2014 -0.0208  0.1806  1019.8890  0.140727 -380.932265 -380.925605 -380.924661 -380.963200  26.753 -1778.959777 -1789.890356 -1799.373272 -1662.127641
24723    gdb_24724               c1c2n(cn1)CCC=C2       3.71940    1.594830    1.149930   3.7951   83.33 -0.2026 -0.0181  0.1845  1027.1288  0.140932 -380.931353 -380.924712 -380.923768 -380.962293  26.625 -1778.387489 -1789.329991 -1798.812907 -1661.558491
24724    gdb_24725                c1cc2n(c1)CCCC2       3.38262    1.529750    1.100230   2.2112   85.86 -0.1891  0.0467  0.2358  1114.3627  0.175676 -366.072936 -366.065666 -366.064722 -366.104516  29.590 -2015.493647 -2028.707732 -2039.969636 -1879.317919
24725    gdb_24726                c1c2n(cn1)CCCC2       3.45352    1.528840    1.107200   4.3430   80.91 -0.2076  0.0346  0.2421  1089.4320  0.164626 -382.132419 -382.125365 -382.124420 -382.163902  28.171 -1904.215594 -1916.676040 -1927.344320 -1774.356371
24726    gdb_24727                c1cn2c(n1)CCCC2       3.41393    1.568610    1.123630   3.8930   80.97 -0.2086  0.0365  0.2451  1080.4422  0.164461 -382.135639 -382.128574 -382.127630 -382.167100  28.307 -1906.236173 -1918.689716 -1929.358624 -1776.363145
24727    gdb_24728                c1cc2n(c1)CCOC2       3.57923    1.549600    1.122540   1.7080   78.59 -0.1980  0.0395  0.2374  1059.5273  0.151655 -401.985542 -401.978511 -401.977567 -402.016997  28.001 -1824.319893 -1835.906219 -1845.982131 -1701.180664
24728    gdb_24729                c1cn2c(n1)CNCC2       3.51360    1.577460    1.135220   3.7043   77.11 -0.2128  0.0324  0.2452  1051.0290  0.153202 -398.170005 -398.163027 -398.162083 -398.201451  27.671 -1779.196975 -1790.815932 -1800.891844 -1655.691909
24729    gdb_24730                c1cn2c(n1)COCC2       3.61023    1.592070    1.148280   3.5987   73.82 -0.2174  0.0294  0.2468  1025.3780  0.140390 -418.047105 -418.040276 -418.039332 -418.078428  26.735 -1714.347058 -1725.170961 -1734.653877 -1597.502372
24730    gdb_24731                c1c2n(cn1)CCOC2       3.66160    1.547830    1.129770   3.4036   73.80 -0.2169  0.0270  0.2439  1034.7716  0.140581 -418.044071 -418.037257 -418.036313 -418.075418  26.584 -1712.443196 -1723.276511 -1732.759427 -1595.613570
24731    gdb_24732                c1cc2n(c1)CCCN2       3.45356    1.572270    1.124970   2.9243   82.60 -0.1702  0.0518  0.2220  1078.5321  0.163980 -382.110986 -382.103692 -382.102748 -382.142642  29.485 -1890.766193 -1903.076037 -1913.744945 -1761.015530
24732    gdb_24733                c1cc2n(c1)CCCO2       3.49871    1.610890    1.145420   3.2849   78.70 -0.1771  0.0514  0.2285  1049.3591  0.151441 -401.987976 -401.980886 -401.979942 -402.019460  28.380 -1825.847250 -1837.396553 -1847.472465 -1702.726219
24733    gdb_24734                c1c2n(cn1)CCCO2       3.57678    1.608900    1.152740   5.2789   74.11 -0.1948  0.0370  0.2318  1025.0460  0.140395 -418.045893 -418.039051 -418.038107 -418.077234  26.897 -1713.586517 -1724.402262 -1733.885178 -1596.753126
24734    gdb_24735                c1cn2c(n1)OCCC2       3.54247    1.655330    1.173090   5.2043   73.66 -0.1985  0.0427  0.2412  1015.0005  0.140431 -418.052394 -418.045562 -418.044618 -418.083692  26.904 -1717.665953 -1728.487973 -1737.970889 -1600.805579
24735    gdb_24736             C#CC(=O)c1ccc[nH]1       3.71586    1.223720    0.920560   2.4451   82.25 -0.2303 -0.0646  0.1657  1179.8048  0.101714 -399.573651 -399.565957 -399.565013 -399.606178  28.687 -1566.539823 -1574.155900 -1581.859828 -1470.815208
24736    gdb_24737                C#CC(=O)c1ccco1       3.58655    1.287810    0.947570   3.4490   77.31 -0.2465 -0.0751  0.1714  1140.8508  0.088732 -419.432419 -419.424843 -419.423899 -419.465036  27.623 -1490.186410 -1496.987980 -1504.098912 -1401.255835
24737    gdb_24738             C#CC(=O)c1cnc[nH]1       3.75760    1.227110    0.925030   0.2949   76.19 -0.2511 -0.0763  0.1748  1155.4814  0.090334 -415.629182 -415.621652 -415.620708 -415.661700  27.366 -1452.781854 -1459.611662 -1466.722594 -1363.428965
24738    gdb_24739                C#CC(=O)c1cnco1       3.67862    1.278140    0.948560   3.1273   71.54 -0.2693 -0.0879  0.1815  1119.9090  0.077337 -435.489239 -435.481813 -435.480869 -435.521870  26.374 -1377.237300 -1383.243817 -1389.761753 -1294.692884
24739    gdb_24740             C#CC(=O)c1[nH]ccn1       3.79993    1.254210    0.942970   2.2934   77.76 -0.2453 -0.0772  0.1682  1143.9694  0.090151 -415.627343 -415.619830 -415.618886 -415.659808  27.437 -1451.627865 -1458.468340 -1465.579272 -1362.241718
24740    gdb_24741                C#CC(=O)c1ncco1       3.82396    1.271920    0.954450   2.8364   72.43 -0.2671 -0.0895  0.1776  1120.5408  0.077210 -435.486068 -435.478661 -435.477717 -435.518646  26.421 -1375.247469 -1381.265908 -1387.783844 -1292.669795
24741    gdb_24742           c1cc([nH]c1)C(=O)C#N       3.70239    1.233480    0.925230   5.4679   76.98 -0.2512 -0.0887  0.1625  1151.8345  0.091224 -415.675486 -415.668099 -415.667155 -415.707876  26.797 -1481.838031 -1488.757572 -1495.868504 -1392.404820
24742    gdb_24743              c1cc(oc1)C(=O)C#N       3.61830    1.292190    0.952150   5.5462   72.34 -0.2677 -0.1009  0.1667  1114.6666  0.078199 -435.533155 -435.525897 -435.524953 -435.565589  25.753 -1404.794986 -1410.906923 -1417.424859 -1322.126950
24743    gdb_24744           c1c([nH]cn1)C(=O)C#N       3.75480    1.234450    0.929020   4.4265   71.02 -0.2730 -0.1016  0.1714  1128.7731  0.079742 -431.729173 -431.721939 -431.720995 -431.761558  25.543 -1366.922935 -1373.049305 -1379.567241 -1283.863961
24744    gdb_24745              c1c(ocn1)C(=O)C#N       3.71301    1.280980    0.952410   3.2031   66.51 -0.2915 -0.1150  0.1765  1094.6097  0.066717 -451.588145 -451.581025 -451.580080 -451.620602  24.563 -1290.697534 -1296.006888 -1301.931200 -1214.421305
24745    gdb_24746           c1cnc([nH]1)C(=O)C#N       3.82158    1.256300    0.945490   6.4311   72.76 -0.2664 -0.1032  0.1632  1119.1555  0.079591 -431.727044 -431.719839 -431.718895 -431.759345  25.592 -1365.586968 -1371.731536 -1378.249472 -1282.475284
24746    gdb_24747              c1coc(n1)C(=O)C#N       3.85014    1.274460    0.957510   5.4926   67.66 -0.2880 -0.1172  0.1709  1095.4070  0.066587 -451.584697 -451.577595 -451.576651 -451.617067  24.626 -1288.533883 -1293.854532 -1299.779472 -1212.203061
24747    gdb_24748             C#CC(=O)c1cc[nH]c1       3.59714    1.216580    0.909110   5.5103   78.49 -0.2305 -0.0516  0.1788  1189.4296  0.101525 -399.567778 -399.559982 -399.559038 -399.600469  29.036 -1562.854463 -1570.406533 -1578.110461 -1467.232759
24748    gdb_24749             C#CC(=O)c1c[nH]cn1       3.71977    1.237840    0.928770   4.7790   74.45 -0.2461 -0.0602  0.1859  1155.4608  0.090002 -415.624136 -415.616538 -415.615594 -415.656787  27.685 -1449.615443 -1456.402581 -1463.513513 -1360.346013
24749    gdb_24750                C#CC(=O)c1ccoc1       3.62142    1.216590    0.910660   2.8254   73.22 -0.2488 -0.0685  0.1803  1171.0381  0.088809 -419.431117 -419.423519 -419.422575 -419.463793  27.718 -1489.369394 -1496.157159 -1503.268091 -1400.475841
24750    gdb_24751                C#CC(=O)c1cocn1       3.75786    1.232620    0.928170   2.4773   69.20 -0.2683 -0.0779  0.1904  1138.7277  0.077262 -435.488420 -435.480985 -435.480040 -435.521089  26.500 -1376.723371 -1382.724239 -1389.241548 -1294.202800
24751    gdb_24752             c1c[nH]cc1C(=O)C#N       3.58132    1.231450    0.916360   6.6911   73.42 -0.2495 -0.0762  0.1733  1158.7854  0.091089 -415.671437 -415.663977 -415.663033 -415.703954  27.060 -1479.297247 -1486.170980 -1493.281912 -1389.943730
24752    gdb_24753           c1c(nc[nH]1)C(=O)C#N       3.75242    1.240270    0.932170   8.1610   69.28 -0.2670 -0.0866  0.1804  1129.7592  0.079523 -431.726111 -431.718849 -431.717904 -431.758554  25.765 -1365.001502 -1371.110303 -1377.627611 -1281.978924
24753    gdb_24754                c1cocc1C(=O)C#N       3.61817    1.228250    0.916970   4.3520   68.25 -0.2684 -0.0945  0.1739  1141.9047  0.078264 -435.532315 -435.525028 -435.524084 -435.564825  25.852 -1404.267878 -1410.361618 -1416.879554 -1321.647533
24754    gdb_24755              c1c(nco1)C(=O)C#N       3.79585    1.233220    0.930810   5.2323   64.06 -0.2897 -0.1057  0.1839  1114.0023  0.066680 -451.588119 -451.580997 -451.580053 -451.620598  24.665 -1290.681219 -1295.989318 -1301.914258 -1214.418795
24755    gdb_24756                C#CC(=O)n1cccc1       3.67394    1.299210    0.959800   2.6923   78.54 -0.2284 -0.0656  0.1628  1139.3667  0.101185 -399.567827 -399.560219 -399.559275 -399.600269  28.456 -1562.885211 -1570.555253 -1578.259181 -1467.107257
24756    gdb_24757                C#CC(=O)n1ccnc1       3.69157    1.310710    0.967280   2.0055   73.17 -0.2489 -0.0793  0.1696  1113.4042  0.089791 -415.623318 -415.615866 -415.614922 -415.655745  27.169 -1449.102141 -1455.980895 -1463.091827 -1359.692149
24757    gdb_24758              c1ccn(c1)C(=O)C#N       3.66934    1.310890    0.965840   3.4967   73.36 -0.2481 -0.0907  0.1573  1111.5955  0.090605 -415.666421 -415.659118 -415.658174 -415.698692  26.640 -1476.149662 -1483.121914 -1490.232846 -1386.641778
24758    gdb_24759              c1cn(cn1)C(=O)C#N       3.69485    1.320630    0.972890   2.1276   68.18 -0.2694 -0.1055  0.1640  1086.6747  0.079096 -431.719798 -431.712640 -431.711696 -431.752055  25.424 -1361.040038 -1367.214099 -1373.732035 -1277.900743
24759    gdb_24760           c1c[nH]c2c1C(=O)C=C2       3.47508    1.655900    1.121500   5.2025   77.37 -0.2004 -0.0747  0.1257   993.5187  0.104066 -399.599755 -399.593233 -399.592289 -399.630573  25.936 -1582.920318 -1591.271835 -1598.975763 -1486.123290
24760    gdb_24761              c1coc2c1C(=O)C=C2       3.53779    1.659160    1.129460   2.5965   72.14 -0.2172 -0.0914  0.1258   973.5423  0.091298 -419.461817 -419.455494 -419.454550 -419.492559  24.710 -1508.633920 -1516.221759 -1523.332691 -1418.526765
24761    gdb_24762         c1[nH]c2c(n1)C(=O)C=C2       3.48845    1.706510    1.145930   6.5201   71.81 -0.2166 -0.0863  0.1303   961.7895  0.092481 -415.649954 -415.643619 -415.642674 -415.680671  24.718 -1465.816471 -1473.396152 -1480.506457 -1375.333438
24762    gdb_24763              c1nc2c(o1)C=CC2=O       3.54727    1.707820    1.152810   4.0107   67.01 -0.2349 -0.1031  0.1318   942.8250  0.079686 -435.513170 -435.507009 -435.506065 -435.543829  23.591 -1392.254218 -1399.054533 -1405.572469 -1308.472354
24763    gdb_24764             c1c[nH]c2c1C=CC2=O       3.40544    1.693620    1.131090   3.0547   77.19 -0.2054 -0.0766  0.1288   987.8793  0.104251 -399.600579 -399.594076 -399.593132 -399.631428  25.770 -1583.437385 -1591.800825 -1599.504753 -1486.659810
24764    gdb_24765           c1[nH]c2c(n1)C=CC2=O       3.50837    1.699650    1.144970   1.9866   71.29 -0.2188 -0.0883  0.1306   961.3112  0.092713 -415.653990 -415.647663 -415.646719 -415.684777  24.547 -1468.349097 -1475.933798 -1483.044730 -1377.909990
24765    gdb_24766                c1coc2c1C=CC2=O       3.42667    1.716580    1.143660   3.8659   72.17 -0.2233 -0.0930  0.1303   966.7842  0.091423 -419.458710 -419.452394 -419.451450 -419.489483  24.592 -1506.684250 -1514.276481 -1521.387413 -1416.596547
24766    gdb_24767            c1nc2c(o1)C(=O)C=C2       3.52560    1.721670    1.156780   1.7350   66.65 -0.2381 -0.1052  0.1329   940.9672  0.079862 -435.513264 -435.507105 -435.506161 -435.543986  23.443 -1392.313204 -1399.114774 -1405.632710 -1308.570873
24767    gdb_24768            c1cc2n(c1)C(=O)C=C2       3.42423    1.798620    1.179220   2.7836   79.13 -0.2148 -0.0826  0.1322   956.3229  0.104026 -399.623699 -399.617371 -399.616426 -399.654418  25.085 -1597.945393 -1606.418647 -1614.121948 -1501.086242
24768    gdb_24769            c1c2n(cn1)C(=O)C=C2       3.50803    1.788190    1.184430   2.9032   74.03 -0.2370 -0.0958  0.1412   934.8823  0.092805 -415.677459 -415.671330 -415.670385 -415.708078  23.718 -1483.076106 -1490.785054 -1497.895358 -1392.531577
24769    gdb_24770              c1cn2c(n1)C=CC2=O       3.51575    1.810460    1.195060   0.7483   72.74 -0.2318 -0.0994  0.1324   930.0069  0.092455 -415.675326 -415.669151 -415.668207 -415.705984  23.970 -1481.737629 -1489.417712 -1496.528644 -1391.217573
24770    gdb_24771              c1cc2n(c1)C=CC2=O       3.54110    1.709850    1.153080   4.1178   78.68 -0.2256 -0.0800  0.1456   973.4501  0.103844 -399.608662 -399.602283 -399.601338 -399.639435  25.249 -1588.509541 -1596.950792 -1604.654092 -1491.684274
24771    gdb_24772            c1cn2c(n1)C(=O)C=C2       3.55945    1.762670    1.178880   5.6278   73.07 -0.2381 -0.0976  0.1405   942.3605  0.092163 -415.656234 -415.650008 -415.649063 -415.686907  24.165 -1469.757227 -1477.405307 -1484.515612 -1379.246584
24772    gdb_24773              c1c2n(cn1)C=CC2=O       3.62831    1.702620    1.158830   4.0400   73.50 -0.2542 -0.0929  0.1613   951.1186  0.092685 -415.662713 -415.656555 -415.655610 -415.693357  23.831 -1473.822858 -1481.513608 -1488.623913 -1383.294017
24773    gdb_24774               N=C1C=C2CCN2C=N1       4.19059    1.379500    1.051720   6.7157   82.67 -0.1987 -0.0192  0.1795  1093.4135  0.127728 -396.944802 -396.937668 -396.936724 -396.976859  27.080 -1638.222686 -1647.966646 -1656.856566 -1528.471989
24774    gdb_24775               N=C1C=CN2CCC2=N1       4.01196    1.428090    1.067500   6.3543   82.44 -0.2009 -0.0184  0.1824  1081.4002  0.127700 -396.950870 -396.943736 -396.942792 -396.983021  27.136 -1642.030411 -1651.774370 -1660.664290 -1532.338700
24775    gdb_24776               N=C1N=CN2CCC2=N1       4.18230    1.457260    1.104770   7.1346   76.97 -0.2280 -0.0328  0.1952  1040.4262  0.116016 -413.001285 -412.994426 -412.993482 -413.032878  26.042 -1525.062106 -1534.089450 -1542.386374 -1421.397619
24776    gdb_24777               c1c2n(cnc1=O)CC2       4.21869    1.374800    1.050740   8.2238   76.01 -0.2250 -0.0260  0.1990  1073.0405  0.115390 -416.842963 -416.836040 -416.835096 -416.874652  26.170 -1586.588736 -1595.576547 -1603.873471 -1483.344680
24777    gdb_24778               c1cn2c(cc1=O)CC2       4.06618    1.351730    1.027730   7.0084   81.08 -0.2069 -0.0100  0.1969  1107.1873  0.127152 -400.789090 -400.782088 -400.781144 -400.820638  27.191 -1701.387115 -1711.214533 -1720.104453 -1591.677206
24778    gdb_24779               c1cn2c(nc1=O)CC2       4.05800    1.421730    1.067170   7.7111   75.93 -0.2275 -0.0275  0.2000  1061.3961  0.115379 -416.849075 -416.842165 -416.841220 -416.880727  26.220 -1590.424071 -1599.420040 -1607.716336 -1487.156797
24779    gdb_24780               c1nc(=O)nc2n1CC2       4.20649    1.448060    1.096860   8.5935   70.76 -0.2440 -0.0421  0.2019  1025.2877  0.103480 -432.900805 -432.893961 -432.893017 -432.932783  25.242 -1474.280940 -1482.429144 -1490.133072 -1377.595608
24780    gdb_24781               N=C1C=CN=C2CCN12       2.54704    2.070960    1.159060   1.3399   80.09 -0.2112 -0.0284  0.1829  1007.3100  0.128301 -396.961373 -396.954523 -396.953579 -396.992625  26.807 -1648.621138 -1658.543310 -1667.433230 -1538.365296
24781    gdb_24782               N=C1N=CN=C2CCN12       2.68798    2.053610    1.181690   3.4808   75.22 -0.2303 -0.0462  0.1841   976.9491  0.116612 -413.016520 -413.009761 -413.008817 -413.047864  25.773 -1534.622205 -1543.712301 -1552.009225 -1430.801469
24782    gdb_24783             c1cc2n(c(=O)c1)CC2       2.51272    2.031600    1.139590   4.5876   79.91 -0.2093 -0.0273  0.1819  1018.6510  0.127506 -400.806098 -400.799237 -400.798293 -400.837339  26.939 -1712.059788 -1721.975685 -1730.865605 -1602.157234
24783    gdb_24784               c1cnc2n(c1=O)CC2       2.56950    2.057050    1.159290   3.0950   74.41 -0.2383 -0.0365  0.2018   989.3760  0.116045 -416.864360 -416.857662 -416.856718 -416.895533  25.810 -1600.015546 -1609.144547 -1617.441471 -1496.447695
24784    gdb_24785             c1c2n(c(=O)cn1)CC2       2.56277    2.036040    1.151200   4.9343   76.14 -0.2233 -0.0488  0.1745   994.0877  0.115627 -416.845544 -416.838793 -416.837849 -416.876767  26.003 -1588.208336 -1597.304079 -1605.601003 -1484.671861
24785    gdb_24786               c1cnc(=O)n2c1CC2       2.63888    2.028190    1.163750   6.5022   75.21 -0.2310 -0.0461  0.1849   986.9850  0.115709 -416.855785 -416.849026 -416.848081 -416.887105  25.904 -1594.634656 -1603.725379 -1612.021675 -1491.159049
24786    gdb_24787             c1nc2n(c(=O)n1)CC2       2.69911    2.054020    1.183980   5.2951   69.50 -0.2593 -0.0551  0.2043   958.3385  0.104227 -432.916634 -432.910013 -432.909069 -432.947927  24.830 -1484.213780 -1492.501919 -1500.205847 -1387.098604
24787    gdb_24788              N=C1C=C(NC=N1)C#C       3.80444    1.217650    0.922420   5.7651   84.62 -0.2140 -0.0515  0.1625  1178.4746  0.102625 -395.733652 -395.726034 -395.725090 -395.765862  28.876 -1506.066781 -1513.729921 -1521.433849 -1409.783055
24788    gdb_24789              N=C1C=C(NC=N1)C#N       3.78136    1.225200    0.925370   4.1366   77.75 -0.2365 -0.0759  0.1606  1149.9639  0.092209 -411.833945 -411.826664 -411.825720 -411.866011  26.853 -1420.397369 -1427.382800 -1434.493732 -1330.400656
24789    gdb_24790              N=C1C=C(OC=N1)C#C       3.89810    1.230530    0.935290   3.2912   80.47 -0.2397 -0.0620  0.1777  1152.9634  0.089939 -415.600357 -415.593016 -415.592072 -415.632407  27.476 -1434.693907 -1441.642314 -1448.753246 -1345.047344
24790    gdb_24791              N=C1C=C(OC=N1)C#N       3.87560    1.237830    0.938180   2.5683   73.29 -0.2661 -0.0871  0.1790  1125.1136  0.079481 -431.698997 -431.691996 -431.691052 -431.730888  25.480 -1347.987223 -1354.259803 -1360.777739 -1264.618260
24791    gdb_24792              N=C1C=CNC(=N1)C#C       3.55476    1.287600    0.945220   6.0118   83.27 -0.2127 -0.0526  0.1600  1157.6473  0.102548 -395.730503 -395.722896 -395.721951 -395.762699  28.909 -1504.090755 -1511.760797 -1519.464098 -1407.798244
24792    gdb_24793              N=C1C=CNC(=N1)C#N       3.54166    1.293410    0.947420   5.0495   76.80 -0.2332 -0.0774  0.1558  1130.9305  0.092035 -411.830132 -411.822854 -411.821910 -411.862164  26.982 -1418.004678 -1424.991990 -1432.102922 -1327.986629
24793    gdb_24794              N=C1C=COC(=C1)C#C       3.63379    1.235470    0.921990   2.6402   85.10 -0.2245 -0.0501  0.1744  1183.6740  0.101624 -399.539706 -399.532260 -399.531316 -399.571688  28.533 -1545.239030 -1553.010729 -1560.714657 -1449.172422
24794    gdb_24795              N=C1C=COC(=C1)C#N       3.61733    1.243050    0.925140   4.3641   77.87 -0.2472 -0.0742  0.1730  1155.3813  0.091261 -415.639969 -415.632874 -415.631930 -415.671787  26.484 -1459.550793 -1466.653568 -1473.764500 -1369.758648
24795    gdb_24796              N=C1C=COC(=N1)C#C       3.63041    1.302460    0.958560   3.4634   78.97 -0.2415 -0.0654  0.1761  1132.2640  0.089838 -415.596934 -415.589592 -415.588647 -415.628982  27.513 -1432.545944 -1439.493723 -1446.604028 -1342.898125
24796    gdb_24797              N=C1C=COC(=N1)C#N       3.61767    1.308350    0.960850   3.4112   72.26 -0.2635 -0.0912  0.1722  1106.0673  0.079299 -431.694539 -431.687523 -431.686579 -431.726416  25.617 -1345.189788 -1351.452956 -1357.970892 -1261.812040
24797    gdb_24798              N=C1N=CNC(=N1)C#C       3.80322    1.280620    0.958030   6.9569   78.49 -0.2339 -0.0663  0.1676  1130.0061  0.090620 -411.782551 -411.774990 -411.774046 -411.815394  27.790 -1388.147172 -1394.956900 -1402.067832 -1298.638033
24798    gdb_24799              N=C1N=COC(=N1)C#C       3.89257    1.295150    0.971810   4.3734   74.55 -0.2623 -0.0770  0.1853  1104.7717  0.077965 -431.651523 -431.644259 -431.643315 -431.683849  26.468 -1318.196861 -1324.304406 -1330.822342 -1235.100864
24799    gdb_24800              N=C1N=COC(=N1)C#N       3.87767    1.300850    0.974080   4.3400   67.78 -0.2876 -0.1037  0.1839  1078.7745  0.067353 -447.747266 -447.740324 -447.739380 -447.779424  24.614 -1229.672284 -1235.092707 -1241.017647 -1152.848240
24800    gdb_24801             C#Cc1cc(=O)nc[nH]1       3.81659    1.215750    0.922040   7.4067   77.45 -0.2372 -0.0622  0.1749  1158.1156  0.090329 -415.629901 -415.622473 -415.621529 -415.662044  27.797 -1453.233033 -1460.126847 -1467.237779 -1363.644828
24801    gdb_24802                C#Cc1cc(=O)nco1       3.90952    1.228730    0.934900   5.1944   73.53 -0.2582 -0.0755  0.1827  1132.8256  0.077437 -435.494453 -435.487215 -435.486270 -435.526537  26.602 -1380.509132 -1386.633620 -1393.150929 -1297.621469
24802    gdb_24803                c1c(ocnc1=O)C#N       3.89257    1.234600    0.937310   2.2242   66.62 -0.2800 -0.1014  0.1786  1105.8208  0.066922 -451.591384 -451.584471 -451.583527 -451.623326  24.667 -1292.730036 -1298.169284 -1304.094224 -1216.130640
24803    gdb_24804             C#Cc1cc(=O)cc[nH]1       3.59472    1.215860    0.908550   6.3247   82.61 -0.2204 -0.0475  0.1729  1188.8307  0.102115 -399.574324 -399.566789 -399.565845 -399.606333  28.936 -1566.962137 -1574.677987 -1582.381915 -1470.912471
24804    gdb_24805             c1c[nH]c(cc1=O)C#N       3.58115    1.222170    0.911200   5.0582   75.96 -0.2401 -0.0717  0.1684  1160.7110  0.091751 -415.674950 -415.667762 -415.666818 -415.706801  26.892 -1481.501686 -1488.546102 -1495.657034 -1391.730248
24805    gdb_24806             C#Cc1[nH]ccc(=O)n1       3.60077    1.281260    0.945000   7.4149   77.03 -0.2354 -0.0591  0.1763  1139.1433  0.090246 -415.627272 -415.619848 -415.618904 -415.659402  27.834 -1451.583312 -1458.479636 -1465.590568 -1361.986949
24806    gdb_24807                C#Cc1cc(=O)cco1       3.67696    1.228940    0.921080   3.8678   78.44 -0.2405 -0.0628  0.1778  1163.1928  0.089261 -419.436237 -419.428921 -419.427977 -419.468170  27.618 -1492.582240 -1499.546962 -1506.657894 -1403.222448
24807    gdb_24808                c1coc(cc1=O)C#N       3.66519    1.234910    0.923690   3.2627   71.46 -0.2616 -0.0875  0.1740  1135.7513  0.078838 -435.535053 -435.528076 -435.527132 -435.566825  25.621 -1405.985998 -1412.274265 -1418.792201 -1322.902551
24808    gdb_24809                C#Cc1nc(=O)cco1       3.68074    1.295010    0.957960   4.9427   72.87 -0.2560 -0.0739  0.1821  1114.2862  0.077337 -435.491447 -435.484205 -435.483261 -435.523525  26.644 -1378.622840 -1384.744818 -1391.262754 -1295.731411
24809    gdb_24810                c1coc(nc1=O)C#N       3.67543    1.298960    0.959760   5.1599   66.24 -0.2793 -0.1002  0.1792  1088.7965  0.066785 -451.587842 -451.580922 -451.579978 -451.619753  24.773 -1290.507399 -1295.942254 -1301.867194 -1213.888550
24810    gdb_24811                C#Cc1nc(=O)nco1       3.90591    1.294300    0.972160   5.8831   67.85 -0.2734 -0.0889  0.1846  1084.9052  0.065405 -451.547556 -451.540324 -451.539379 -451.580390  25.629 -1265.227571 -1270.466644 -1276.390957 -1189.187913
24811    gdb_24812              c1nc(=O)nc(o1)C#N       3.89816    1.297770    0.973630   4.1350   61.32 -0.2976 -0.1162  0.1814  1059.9773  0.054745 -467.641679 -467.634747 -467.633803 -467.674471  23.830 -1175.686430 -1180.224575 -1185.556519 -1105.997790
24812    gdb_24813                N=C1C=CNC=C1C#N       2.99272    1.509590    1.003440   8.7552   80.33 -0.2174 -0.0479  0.1694  1089.9258  0.104380 -395.780866 -395.773553 -395.772609 -395.812751  27.758 -1535.693991 -1543.548521 -1551.252449 -1439.206324
24813    gdb_24814                N=C1C=COC=C1C#C       3.01634    1.505300    1.004170   2.9179   81.28 -0.2212 -0.0352  0.1860  1096.6561  0.101845 -399.538384 -399.530929 -399.529985 -399.570355  28.573 -1544.409463 -1552.175514 -1559.879442 -1448.335953
24814    gdb_24815                N=C1C=COC=C1C#N       3.00441    1.521050    1.009810   6.4818   74.68 -0.2472 -0.0587  0.1885  1069.1582  0.091628 -415.642905 -415.635826 -415.634882 -415.674694  26.413 -1461.393160 -1468.505974 -1475.616906 -1371.582817
24815    gdb_24816                N=C1N=CNC=C1C#C       3.09873    1.514710    1.017390   5.9761   82.72 -0.2097 -0.0414  0.1683  1084.3976  0.102774 -395.732216 -395.724626 -395.723682 -395.764378  28.910 -1505.165678 -1512.846388 -1520.550316 -1408.851831
24816    gdb_24817                N=C1N=CNC=C1C#N       3.08241    1.530060    1.022500   8.4229   75.76 -0.2355 -0.0646  0.1710  1057.3319  0.092596 -411.837184 -411.829988 -411.829044 -411.869162  26.686 -1422.429871 -1429.468640 -1436.579572 -1332.377937
24817    gdb_24818                N=C1N=COC=C1C#C       3.10383    1.525680    1.022890   3.0789   76.78 -0.2356 -0.0505  0.1852  1064.4894  0.090100 -415.598696 -415.591353 -415.590409 -415.630728  27.564 -1433.651615 -1440.598767 -1447.709699 -1343.993756
24818    gdb_24819                N=C1N=COC=C1C#N       3.08964    1.540970    1.028170   5.7571   70.25 -0.2649 -0.0746  0.1903  1037.6238  0.079798 -431.701631 -431.694649 -431.693705 -431.733496  25.456 -1349.640082 -1355.924585 -1362.442521 -1266.254804
24819    gdb_24820               C#Cc1c[nH]ccc1=O       3.03592    1.495200    1.001810   6.5692   81.84 -0.2150 -0.0331  0.1818  1098.3181  0.102255 -399.574695 -399.567144 -399.566199 -399.606691  29.000 -1567.194942 -1574.900753 -1582.604053 -1471.137120
24820    gdb_24821             c1c[nH]cc(c1=O)C#N       3.01639    1.511490    1.006930   9.2374   74.80 -0.2433 -0.0562  0.1871  1071.1408  0.092196 -415.680189 -415.673060 -415.672115 -415.711970  26.682 -1484.789205 -1491.870645 -1498.980949 -1394.973842
24821    gdb_24822                  C#Cc1coccc1=O       3.04690    1.505870    1.007790   3.6962   76.06 -0.2411 -0.0452  0.1959  1077.7506  0.089446 -419.436308 -419.428957 -419.428012 -419.468252  27.715 -1492.626793 -1499.569552 -1506.679857 -1403.273904
24822    gdb_24823                c1cocc(c1=O)C#N       3.02843    1.521810    1.012840   6.6095   69.44 -0.2654 -0.0693  0.1961  1051.0363  0.079231 -435.539541 -435.532574 -435.531630 -435.571289  25.540 -1408.802258 -1415.096801 -1421.614737 -1325.703751
24823    gdb_24824               C#Cc1c[nH]cnc1=O       3.13636    1.518850    1.023300   7.2721   77.25 -0.2318 -0.0497  0.1820  1064.2254  0.090406 -415.629875 -415.622442 -415.621498 -415.662001  27.902 -1453.216718 -1460.107394 -1467.218326 -1363.617845
24824    gdb_24825                  C#Cc1cocnc1=O       3.14395    1.528380    1.028430   4.5913   71.52 -0.2550 -0.0601  0.1949  1044.8363  0.077555 -435.494008 -435.486746 -435.485802 -435.526104  26.744 -1380.229891 -1386.339318 -1392.857254 -1297.349757
24825    gdb_24826              c1c(c(=O)nco1)C#N       3.12226    1.543900    1.033070   6.3675   64.97 -0.2832 -0.0856  0.1977  1018.8539  0.067265 -451.595547 -451.588656 -451.587712 -451.627450  24.625 -1295.342356 -1300.795409 -1306.720349 -1218.718487
24826    gdb_24827                N=C1C=CNC=CC1=O       2.66726    1.662080    1.023990   7.8954   81.87 -0.2227 -0.0513  0.1714  1085.4505  0.115856 -416.835608 -416.828211 -416.827267 -416.868375  28.048 -1581.973407 -1590.663779 -1598.960703 -1479.405806
24827    gdb_24828                N=C1C=CNC=NC1=N       2.69093    1.742750    1.057730   6.1797   81.62 -0.2323 -0.0494  0.1829  1058.3131  0.116819 -413.008881 -413.001593 -413.000649 -413.041537  27.647 -1529.828664 -1538.586807 -1546.883731 -1426.831219
24828    gdb_24829                N=C1C=CNC=NC1=O       2.70684    1.744580    1.075240   6.9527   76.00 -0.2423 -0.0634  0.1789  1033.5763  0.104077 -432.901612 -432.894354 -432.893409 -432.934612  26.929 -1474.787340 -1482.675755 -1490.379056 -1378.743322
24829    gdb_24830                N=C1C=COC=CC1=N       2.68190    1.657820    1.049530   4.2566   80.28 -0.2379 -0.0513  0.1866  1074.3028  0.115054 -416.803140 -416.795776 -416.794832 -416.835818  27.770 -1561.599445 -1570.310525 -1578.607449 -1458.975995
24830    gdb_24831                N=C1C=COC=CC1=O       2.72234    1.654530    1.029090   5.2112   75.64 -0.2523 -0.0699  0.1824  1064.7041  0.102662 -436.698078 -436.690790 -436.689846 -436.731143  26.964 -1507.943033 -1515.813250 -1523.517178 -1412.299993
24831    gdb_24832                N=C1C=COC=NC1=N       2.75143    1.732590    1.063130   3.4664   75.62 -0.2583 -0.0656  0.1927  1038.1139  0.103580 -432.874587 -432.867363 -432.866418 -432.908004  26.675 -1457.828909 -1465.738660 -1473.441960 -1362.046563
24832    gdb_24833                N=C1C=COC=NC1=O       2.73870    1.742810    1.113520   4.1279   69.97 -0.2627 -0.0762  0.1865  1001.2729  0.090724 -452.766300 -452.759129 -452.758185 -452.798738  26.134 -1402.148780 -1409.203236 -1416.314168 -1312.489667
24833    gdb_24834                N=C1N=CNC=CC1=O       2.57301    1.773950    1.151210   7.7425   75.11 -0.2365 -0.0598  0.1767  1008.4327  0.103463 -432.894567 -432.887219 -432.886275 -432.926866  27.370 -1470.366539 -1478.198478 -1485.902406 -1373.882637
24834    gdb_24835                N=C1N=CNC=NC1=N       2.45568    1.892220    1.281690   7.3310   74.40 -0.2497 -0.0577  0.1920   961.1973  0.104124 -429.061286 -429.053997 -429.053052 -429.093431  27.077 -1414.109102 -1421.977437 -1429.680738 -1317.168374
24835    gdb_24836                N=C1N=CNC=NC1=O       2.46377    1.892020    1.310930   7.8601   69.04 -0.2488 -0.0660  0.1828   936.9798  0.091607 -448.955633 -448.948436 -448.947492 -448.987688  26.315 -1360.081832 -1367.119345 -1374.230277 -1269.822192
24836    gdb_24837                N=C1N=COC=CC1=O       2.63944    1.760730    1.147220   5.0879   69.81 -0.2559 -0.0717  0.1842   992.1130  0.090312 -452.759750 -452.752524 -452.751579 -452.792049  26.388 -1398.038596 -1405.058539 -1412.168844 -1308.292259
24837    gdb_24838                N=C1N=COC=NC1=N       2.53432    1.869260    1.267560   4.7224   69.44 -0.2744 -0.0654  0.2090   948.0683  0.090994 -448.929361 -448.922184 -448.921239 -448.961518  26.170 -1343.595915 -1350.645979 -1357.756284 -1253.400282
24838    gdb_24839                N=C1N=COC=NC1=O       2.53608    1.871060    1.302500   5.3481   64.16 -0.2669 -0.0738  0.1930   922.4337  0.078459 -468.822654 -468.815565 -468.814621 -468.854707  25.436 -1288.907251 -1295.123983 -1301.641919 -1205.383921
24839    gdb_24840             c1c[nH]ccc(=O)c1=O       2.66789    1.668330    1.026450   8.4922   76.48 -0.2289 -0.0616  0.1673  1066.3970  0.103478 -436.730853 -436.723579 -436.722635 -436.763272  27.256 -1528.509640 -1536.388643 -1544.092571 -1432.461230
24840    gdb_24841             c1c[nH]cnc(=O)c1=O       2.56788    1.778800    1.190130   8.2134   69.54 -0.2318 -0.0660  0.1658   979.0964  0.090982 -452.788953 -452.781699 -452.780755 -452.821081  26.599 -1416.363742 -1423.366115 -1430.477047 -1326.510100
24841    gdb_24842                c1coccc(=O)c1=O       2.72029    1.661430    1.031460   5.6914   70.50 -0.2461 -0.0834  0.1626  1045.9679  0.090137 -456.591501 -456.584306 -456.583361 -456.624111  26.290 -1453.335944 -1460.375968 -1467.486272 -1364.144953
24842    gdb_24843                c1cocnc(=O)c1=O       2.62264    1.769030    1.195220   5.6300   64.30 -0.2501 -0.0792  0.1709   960.0766  0.077776 -472.652812 -472.645668 -472.644724 -472.684937  25.666 -1343.204977 -1349.387823 -1355.905759 -1260.087018
24843    gdb_24844              c1nc(=O)c(=O)nco1       2.53361    1.872760    1.336860   5.4190   58.91 -0.2604 -0.0823  0.1780   897.6543  0.065982 -488.715688 -488.708705 -488.707761 -488.747604  24.668 -1234.056062 -1239.450757 -1245.375697 -1157.184327
24844    gdb_24845              N=C1NC(=N)C=NC=C1       2.38830    1.788950    1.022810   2.3735   82.90 -0.2448 -0.0980  0.1467  1090.1717  0.116008 -413.003822 -412.996326 -412.995381 -413.036973  27.993 -1526.654096 -1535.281717 -1543.578014 -1423.967268
24845    gdb_24846              N=C1NC(=N)N=CC=N1       2.64100    1.755450    1.132740   3.6512   76.64 -0.2462 -0.1086  0.1376  1016.7416  0.103560 -429.055622 -429.048274 -429.047330 -429.088191  27.334 -1410.554891 -1418.386203 -1426.090131 -1313.880227
24846    gdb_24847              N=C1NC(=N)N=CN=C1       2.54339    1.800250    1.129450   2.4499   75.68 -0.2516 -0.1021  0.1495  1016.6001  0.103884 -429.057680 -429.050375 -429.049430 -429.089976  27.239 -1411.846304 -1419.704600 -1427.407900 -1315.000330
24847    gdb_24848              N=C1NC(=O)C=CC=C1       2.36049    1.747060    1.003990   2.3302   81.31 -0.2460 -0.0881  0.1579  1104.2383  0.115886 -416.860954 -416.853649 -416.852705 -416.893218  27.758 -1597.878250 -1606.626353 -1614.923277 -1494.995012
24848    gdb_24849              N=C1NC(=O)C=CC=N1       2.48432    1.772360    1.079320   3.8450   75.05 -0.2577 -0.1025  0.1553  1041.9810  0.103675 -432.910450 -432.903235 -432.902291 -432.942680  26.959 -1480.333264 -1488.248663 -1495.952591 -1383.806065
24849    gdb_24850              N=C1NC(=O)C=CN=C1       2.39376    1.786710    1.023080   2.5697   76.55 -0.2645 -0.1058  0.1587  1070.9953  0.103589 -432.904282 -432.896920 -432.895976 -432.937549  27.043 -1476.462789 -1484.285943 -1491.989871 -1380.586316
24850    gdb_24851              N=C1NC(=O)C=NC=C1       2.38824    1.788940    1.022800   3.1609   76.46 -0.2610 -0.1057  0.1553  1071.6945  0.103681 -432.903159 -432.895821 -432.894876 -432.936161  27.051 -1475.758096 -1483.596311 -1491.299611 -1379.715333
24851    gdb_24852              N=C1NC(=O)C=NC=N1       2.54846    1.802930    1.141190   1.7203   69.43 -0.2698 -0.1073  0.1626   993.0121  0.091539 -448.957359 -448.950228 -448.949284 -448.989353  26.320 -1361.164912 -1368.243841 -1375.354773 -1270.866995
24852    gdb_24853              N=C1NC(=O)N=CC=C1       2.48871    1.768530    1.083760   2.7552   75.14 -0.2591 -0.0975  0.1617  1040.7754  0.103511 -432.906798 -432.899571 -432.898627 -432.939026  27.004 -1478.041601 -1485.949470 -1493.653398 -1381.513147
24853    gdb_24854              N=C1NC(=O)N=CC=N1       2.65365    1.765410    1.171830   3.8155   69.59 -0.2671 -0.1100  0.1571   982.2217  0.091146 -448.954287 -448.947157 -448.946213 -448.986299  26.431 -1359.237205 -1366.316761 -1373.427693 -1268.950582
24854    gdb_24855              N=C1NC(=O)N=CN=C1       2.55838    1.798650    1.144900   3.7770   69.39 -0.2718 -0.1051  0.1668   992.3334  0.091437 -448.955666 -448.948516 -448.947572 -448.987729  26.352 -1360.102540 -1367.169546 -1374.280478 -1269.847920
24855    gdb_24856              N=C1OC(=O)C=CC=C1       2.35601    1.820470    1.026950   3.9007   77.89 -0.2579 -0.0999  0.1580  1072.3765  0.102127 -436.728959 -436.721482 -436.720537 -436.762795  27.188 -1527.321138 -1535.072757 -1542.776057 -1432.161908
24856    gdb_24857              N=C1OC(=O)C=CC=N1       2.53558    1.841870    1.205860   3.9090   68.71 -0.2798 -0.1076  0.1723   969.1956  0.090152 -452.776582 -452.769477 -452.768532 -452.808674  26.219 -1408.600828 -1415.696700 -1422.807004 -1318.724596
24857    gdb_24858              N=C1OC(=O)C=CN=C1       2.44336    1.837830    1.132230   1.8507   70.49 -0.2732 -0.0998  0.1734  1001.6966  0.089876 -452.772130 -452.764844 -452.763899 -452.804687  26.510 -1405.807158 -1412.789450 -1419.899755 -1316.222718
24858    gdb_24859              N=C1OC(=O)C=NC=C1       2.42048    1.846770    1.115670   1.6526   71.57 -0.2653 -0.1040  0.1613  1009.5810  0.089844 -452.769666 -452.762371 -452.761427 -452.802291  26.543 -1404.260976 -1411.237621 -1418.348553 -1314.719206
24859    gdb_24860              N=C1OC(=O)C=NC=N1       2.60522    1.878910    1.269800   3.3143   64.03 -0.2843 -0.1150  0.1693   925.5392  0.078412 -468.823977 -468.817005 -468.816061 -468.855880  25.299 -1289.737445 -1296.027596 -1302.545532 -1206.119989
24860    gdb_24861              N=C1OC(=O)N=CC=C1       2.53071    1.863720    1.194900   3.7330   70.12 -0.2737 -0.1058  0.1679   972.5581  0.090251 -452.779848 -452.772721 -452.771777 -452.812103  26.133 -1410.650272 -1417.732339 -1424.843271 -1320.876325
24861    gdb_24862              N=C1OC(=O)N=CC=N1       2.68919    1.853000    1.311780   3.3293   63.11 -0.2866 -0.1146  0.1720   912.8715  0.078088 -468.821688 -468.814762 -468.813818 -468.853479  25.349 -1288.301077 -1294.620093 -1301.138029 -1204.613340
24862    gdb_24863              N=C1OC(=O)N=CN=C1       2.59481    1.870750    1.242610   2.4242   64.10 -0.2880 -0.1092  0.1788   936.1069  0.078302 -468.827696 -468.820629 -468.819685 -468.860003  25.384 -1292.071151 -1298.301688 -1304.819624 -1208.707208
24863    gdb_24864           c1ccc(=O)[nH]c(=O)c1       2.36291    1.754330    1.006820   4.1898   75.02 -0.2621 -0.0989  0.1632  1083.4840  0.103616 -436.763160 -436.755993 -436.755049 -436.795322  26.790 -1548.782573 -1556.728720 -1564.432648 -1452.572893
24864    gdb_24865             c1cncc(=O)[nH]c1=O       2.39752    1.785120    1.023250   1.9814   70.52 -0.2648 -0.1144  0.1504  1052.3647  0.091192 -452.802788 -452.795557 -452.794613 -452.835765  26.164 -1425.045329 -1432.062134 -1439.173066 -1335.724443
24865    gdb_24866           c1cc(=O)[nH]c(=O)nc1       2.49101    1.777860    1.094670   3.9177   68.92 -0.2729 -0.1077  0.1652  1016.8452  0.091206 -452.807747 -452.800675 -452.799730 -452.839785  26.082 -1428.157146 -1435.273725 -1442.384030 -1338.247029
24866    gdb_24867             N=C1NC(=N)NC(=O)N1       2.02366    1.994330    1.004450   1.0891   68.65 -0.2485  0.0011  0.2495  1083.9201  0.104704 -466.273887 -466.266355 -466.265411 -466.306228  28.586 -1410.842290 -1418.557513 -1426.261441 -1313.768530
24867    gdb_24868             N=C1NC(=N)OC(=O)N1       2.09559    1.999780    1.023280   1.8752   65.04 -0.2606 -0.0112  0.2494  1055.4652  0.091750 -486.143254 -486.135877 -486.134933 -486.175722  27.375 -1341.139845 -1348.063780 -1355.174711 -1250.883343
24868    gdb_24869             N=C1NC(=O)NC(=O)N1       2.02367    2.005240    1.007200   1.8273   63.03 -0.2681 -0.0074  0.2607  1062.6095  0.092848 -486.181888 -486.174642 -486.173697 -486.213970  27.198 -1365.383028 -1372.389166 -1379.499470 -1274.884307
24869    gdb_24870  c1(=O)[nH]c(=O)[nH]c(=O)[nH]1       2.02009    2.019990    1.010020   0.0008   57.56 -0.2836 -0.0154  0.2681  1041.3649  0.080931 -506.088970 -506.081981 -506.081037 -506.120828  25.883 -1319.347085 -1325.625940 -1332.143876 -1235.445367
24870    gdb_24871              N=C1NC(=CC=N1)C#N       3.60684    1.274830    0.941920   2.3783   77.79 -0.2328 -0.0985  0.1343  1133.6070  0.092212 -411.835933 -411.828760 -411.827816 -411.867968  26.589 -1421.644857 -1428.698058 -1435.808990 -1331.628691
24871    gdb_24872              N=C1NC(=CN=C1)C#C       3.47551    1.286410    0.938890   2.2229   87.10 -0.2094 -0.0715  0.1378  1162.3858  0.102492 -395.728388 -395.720896 -395.719952 -395.760417  28.711 -1502.763573 -1510.505779 -1518.209707 -1406.366268
24872    gdb_24873              N=C1NC(=CN=C1)C#N       3.49003    1.287650    0.940610   2.0531   79.43 -0.2324 -0.0946  0.1378  1135.8547  0.092059 -411.828113 -411.820942 -411.819998 -411.860013  26.732 -1416.737737 -1423.792193 -1430.903125 -1326.636857
24873    gdb_24874              N=C1NC(=NC=C1)C#C       3.46911    1.306520    0.949080   0.8594   84.14 -0.2184 -0.0649  0.1535  1154.1101  0.102962 -395.739238 -395.731843 -395.730899 -395.771173  28.326 -1509.572046 -1517.375120 -1525.079048 -1413.115755
24874    gdb_24875              N=C1NC(=NC=C1)C#N       3.48190    1.307700    0.950660   3.4517   77.20 -0.2401 -0.0891  0.1510  1128.3191  0.092436 -411.838099 -411.831026 -411.830082 -411.869874  26.422 -1423.004042 -1430.119994 -1437.230926 -1332.824723
24875    gdb_24876              N=C1NC(=NC=N1)C#C       3.72274    1.298880    0.962910   3.2868   78.14 -0.2376 -0.0837  0.1539  1123.5590  0.091301 -411.794851 -411.787551 -411.786607 -411.826895  27.216 -1395.865533 -1402.839040 -1409.949972 -1305.855014
24876    gdb_24877              N=C1NC(=NC=N1)C#N       3.72974    1.300280    0.964150   1.0298   71.38 -0.2600 -0.1089  0.1511  1098.3578  0.080633 -427.891095 -427.884098 -427.883153 -427.922989  25.413 -1307.655337 -1313.929800 -1320.447108 -1223.928067
24877    gdb_24878              N=C1OC(=CC=C1)C#C       3.37845    1.317140    0.947670   3.2369   87.37 -0.2148 -0.0680  0.1468  1157.3329  0.101147 -399.549500 -399.541988 -399.541044 -399.581591  28.747 -1551.384853 -1559.115136 -1566.819064 -1455.386644
24878    gdb_24879              N=C1OC(=CC=C1)C#N       3.39339    1.317950    0.949270   3.5245   79.59 -0.2395 -0.0910  0.1486  1131.2222  0.090767 -415.649799 -415.642630 -415.641686 -415.681741  26.717 -1465.719207 -1472.775546 -1479.886478 -1376.004873
24879    gdb_24880              N=C1OC(=CC=N1)C#C       3.61626    1.312460    0.962970   4.4805   81.69 -0.2341 -0.0885  0.1456  1126.9424  0.089432 -415.597762 -415.590329 -415.589385 -415.630201  27.573 -1433.065521 -1439.956197 -1447.067129 -1343.663059
24880    gdb_24881              N=C1OC(=CC=N1)C#N       3.63118    1.312310    0.963940   4.4227   73.99 -0.2592 -0.1128  0.1463  1101.8383  0.078875 -431.694922 -431.687802 -431.686858 -431.727255  25.689 -1345.430124 -1351.628031 -1358.145967 -1262.338520
24881    gdb_24882              N=C1OC(=CN=C1)C#C       3.48577    1.323350    0.959200   2.8458   83.34 -0.2318 -0.0851  0.1467  1129.5938  0.089225 -415.591666 -415.584250 -415.583306 -415.623779  27.800 -1429.240226 -1436.141570 -1443.252502 -1339.633196
24882    gdb_24883              N=C1OC(=CN=C1)C#N       3.49925    1.324680    0.960920   1.5091   75.29 -0.2590 -0.1083  0.1508  1103.6268  0.078788 -431.690516 -431.683428 -431.682484 -431.722498  25.810 -1342.665320 -1348.883306 -1355.401242 -1259.353460
24883    gdb_24884              N=C1OC(=NC=C1)C#C       3.48379    1.343320    0.969490   1.7722   80.99 -0.2384 -0.0790  0.1595  1121.7555  0.089476 -415.603943 -415.596576 -415.595632 -415.635983  27.642 -1436.944154 -1443.876246 -1450.987178 -1347.291316
24884    gdb_24885              N=C1OC(=NC=C1)C#N       3.49717    1.343620    0.970680   2.7611   73.80 -0.2630 -0.1035  0.1595  1096.9212  0.078932 -431.701565 -431.694520 -431.693576 -431.733444  25.762 -1349.598667 -1355.843636 -1362.361572 -1266.222173
24885    gdb_24886              N=C1OC(=NC=N1)C#C       3.74045    1.339480    0.986280   2.6273   74.92 -0.2613 -0.0990  0.1623  1091.0372  0.077918 -431.656013 -431.648737 -431.647793 -431.688307  26.431 -1321.014377 -1327.114392 -1333.632328 -1237.898299
24886    gdb_24887              N=C1OC(=NC=N1)C#N       3.75170    1.338980    0.986800   3.0870   67.77 -0.2865 -0.1247  0.1618  1067.2051  0.067215 -447.750504 -447.743528 -447.742584 -447.782646  24.678 -1231.704158 -1237.103246 -1243.028186 -1154.870074
24887    gdb_24888             C#Cc1cccc(=O)[nH]1       3.38955    1.275570    0.926790   4.0019   84.70 -0.2187 -0.0627  0.1560  1170.6580  0.102317 -399.590545 -399.583160 -399.582216 -399.622440  28.475 -1577.140960 -1584.950937 -1592.654865 -1481.019759
24888    gdb_24889             C#Cc1ccnc(=O)[nH]1       3.60533    1.272060    0.940300   6.1336   78.94 -0.2406 -0.0826  0.1579  1140.1464  0.090509 -415.639454 -415.632170 -415.631225 -415.671457  27.370 -1459.227626 -1466.211802 -1473.322106 -1369.551570
24889    gdb_24890             C#Cc1cncc(=O)[nH]1       3.49983    1.281700    0.938140   4.0340   80.98 -0.2330 -0.0795  0.1534  1142.8120  0.090363 -415.631432 -415.624155 -415.623211 -415.663296  27.548 -1454.193749 -1461.182317 -1468.293249 -1364.430469
24890    gdb_24891             C#Cc1[nH]c(=O)ccn1       3.50828    1.298240    0.947580   2.6159   78.48 -0.2452 -0.0728  0.1724  1135.0897  0.090702 -415.642772 -415.635554 -415.634610 -415.674604  27.261 -1461.309701 -1468.335292 -1475.446224 -1371.526341
24891    gdb_24892             C#Cc1[nH]c(=O)ncn1       3.74310    1.295100    0.962190   5.1388   72.49 -0.2721 -0.0926  0.1794  1104.5676  0.078930 -431.695311 -431.688172 -431.687228 -431.727269  26.199 -1345.674225 -1351.860209 -1358.378145 -1262.347305
24892    gdb_24893                C#Cc1cccc(=O)o1       3.41629    1.313050    0.948490   4.4850   81.64 -0.2354 -0.0780  0.1574  1138.4429  0.089017 -419.453033 -419.445703 -419.444759 -419.484992  27.704 -1503.121881 -1510.077818 -1517.188750 -1413.778405
24893    gdb_24894              c1cc(oc(=O)c1)C#N       3.43366    1.312850    0.949720   5.2241   73.85 -0.2634 -0.1018  0.1617  1112.8864  0.078595 -435.552018 -435.545019 -435.544075 -435.583825  25.727 -1416.631688 -1422.906150 -1429.424086 -1333.570204
24894    gdb_24895                C#Cc1ccnc(=O)o1       3.63172    1.306880    0.961050   5.9561   76.08 -0.2603 -0.0982  0.1621  1109.6271  0.077024 -435.501621 -435.494327 -435.493383 -435.533868  26.740 -1385.007117 -1391.096464 -1397.614400 -1302.221737
24895    gdb_24896                c1cnc(=O)oc1C#N       3.64729    1.305550    0.961410   4.4786   68.57 -0.2892 -0.1234  0.1658  1085.2440  0.066431 -451.597632 -451.590637 -451.589693 -451.629769  24.913 -1296.650712 -1302.038504 -1307.963444 -1220.173680
24896    gdb_24897                C#Cc1cncc(=O)o1       3.51553    1.321690    0.960560   3.3653   78.05 -0.2506 -0.0979  0.1526  1110.3500  0.077043 -435.492426 -435.485199 -435.484254 -435.524381  26.773 -1379.237172 -1385.368562 -1391.885871 -1296.268559
24897    gdb_24898              c1c(oc(=O)cn1)C#N       3.52929    1.322250    0.961880   2.8763   69.96 -0.2815 -0.1221  0.1594  1085.0242  0.066556 -451.589679 -451.582764 -451.581820 -451.621501  24.855 -1291.660133 -1297.098126 -1303.023066 -1214.985436
24898    gdb_24899                C#Cc1nccc(=O)o1       3.52957    1.337620    0.970010   2.5616   75.44 -0.2624 -0.0888  0.1736  1103.2518  0.077309 -435.506860 -435.499655 -435.498711 -435.538788  26.640 -1388.294637 -1394.439832 -1400.957768 -1305.309081
24899    gdb_24900                c1cnc(oc1=O)C#N       3.54586    1.336310    0.970550   4.0773   68.22 -0.2908 -0.1141  0.1767  1079.2286  0.066733 -451.603226 -451.596330 -451.595386 -451.634994  24.813 -1300.160997 -1305.610913 -1311.535853 -1223.452415
24900    gdb_24901                C#Cc1ncnc(=O)o1       3.76600    1.331480    0.983690   4.3383   69.62 -0.2928 -0.1091  0.1837  1074.3743  0.065419 -451.558796 -451.551620 -451.550676 -451.590997  25.683 -1272.280773 -1277.554986 -1283.479926 -1195.843901
24901    gdb_24902              c1nc(oc(=O)n1)C#N       3.78056    1.328730    0.983180   2.4398   62.65 -0.3201 -0.1357  0.1843  1051.6111  0.054679 -467.652176 -467.645277 -467.644332 -467.684246  24.002 -1182.273392 -1186.832245 -1192.163561 -1112.131691
24902    gdb_24903             N=C1CC2=C(N1)C=CO2       4.91346    1.299090    1.035880   2.8097   73.70 -0.1940  0.0019  0.1959  1079.0325  0.115407 -416.833386 -416.826511 -416.825567 -416.864632  27.117 -1580.579082 -1589.597014 -1597.893938 -1477.057040
24903    gdb_24904             N=C1CC2=C(N1)N=CN2       4.95007    1.313760    1.046400   2.9169   73.67 -0.1876  0.0113  0.1989  1068.1256  0.116593 -413.028006 -413.021011 -413.020067 -413.059385  27.260 -1541.829774 -1550.771777 -1559.068701 -1438.031000
24904    gdb_24905             N=C1CC2=C(N1)N=CO2       4.99889    1.326850    1.057190   1.0790   69.37 -0.2062 -0.0128  0.1934  1044.3391  0.103995 -432.892091 -432.885392 -432.884448 -432.923268  25.855 -1468.812826 -1477.052020 -1484.755947 -1371.624860
24905    gdb_24906             N=C1CC2=C(N1)OC=C2       4.89563    1.306680    1.039710   1.8463   74.11 -0.1903  0.0125  0.2028  1076.7728  0.115306 -416.835088 -416.828196 -416.827252 -416.866315  27.236 -1581.647102 -1590.654366 -1598.951290 -1478.113137
24906    gdb_24907             N=C1CC2=C(N1)OC=N2       4.97617    1.330480    1.058510   2.8528   69.90 -0.2068  0.0002  0.2070  1043.5102  0.103815 -432.890044 -432.883379 -432.882435 -432.921130  25.953 -1467.528315 -1475.788844 -1483.492772 -1370.283246
24907    gdb_24908             N=C1CC2=C(NC=C2)O1       4.87315    1.326170    1.049220   2.9563   73.16 -0.1908  0.0141  0.2049  1070.0589  0.115478 -416.844984 -416.838072 -416.837128 -416.876250  27.296 -1587.856931 -1596.851645 -1605.148569 -1484.347439
24908    gdb_24909             N=C1CC2=C(NC=N2)O1       4.95925    1.349460    1.067810   3.7277   68.99 -0.2064  0.0049  0.2114  1037.2067  0.104015 -432.898393 -432.891741 -432.890797 -432.929487  25.938 -1472.767388 -1481.036074 -1488.740002 -1375.527338
24909    gdb_24910             N=C1CC2=C(O1)C=CN2       4.89058    1.320310    1.046380   3.6523   73.46 -0.1958  0.0110  0.2068  1071.6016  0.115709 -416.845081 -416.838214 -416.837269 -416.876363  27.060 -1587.917800 -1596.940752 -1605.237048 -1484.418348
24910    gdb_24911             N=C1CC2=C(O1)C=CO2       4.94537    1.333270    1.057050   2.0452   69.29 -0.2127 -0.0070  0.2057  1047.8534  0.103113 -436.708440 -436.701879 -436.700935 -436.739539  25.596 -1514.445281 -1522.771698 -1530.475626 -1417.568559
24911    gdb_24912             N=C1CC2=C(O1)N=CN2       4.97908    1.353240    1.071120   4.5802   69.01 -0.2092  0.0000  0.2092  1035.1495  0.104457 -432.903001 -432.896397 -432.895453 -432.934128  25.570 -1475.658950 -1483.957756 -1491.661684 -1378.439608
24912    gdb_24913             N=C1CC2=C(O1)N=CO2       5.03033    1.364580    1.080620   1.9979   64.94 -0.2277 -0.0226  0.2051  1012.7878  0.091730 -452.765965 -452.759595 -452.758651 -452.796970  24.302 -1401.938565 -1409.495656 -1416.606588 -1311.380231
24913    gdb_24914             N=C1CC2=C(OC=C2)O1       4.92760    1.346270    1.064330   1.8983   69.03 -0.2077  0.0021  0.2098  1043.8604  0.103066 -436.710857 -436.704279 -436.703335 -436.741934  25.719 -1515.961970 -1524.277719 -1531.981647 -1419.071443
24914    gdb_24915             N=C1CC2=C(OC=N2)O1       5.01051    1.368020    1.081820   1.0998   64.99 -0.2245 -0.0080  0.2165  1012.3376  0.091444 -452.764306 -452.757906 -452.756962 -452.795282  24.588 -1400.897527 -1408.435793 -1415.546725 -1310.320996
24915    gdb_24916             N=C1NC2=C(CC=C2)O1       5.01361    1.305040    1.042200   3.2401   75.41 -0.1777 -0.0183  0.1595  1082.2430  0.114045 -416.830152 -416.822710 -416.821766 -416.862950  28.043 -1578.549718 -1587.211852 -1595.508776 -1476.001569
24916    gdb_24917             N=C1NC2=C(N1)C=CO2       5.19872    1.336700    1.066360   2.1515   71.61 -0.1769  0.0150  0.1919  1039.5412  0.104075 -432.885247 -432.878460 -432.877516 -432.916202  27.055 -1464.518155 -1472.702127 -1480.406055 -1367.190881
24917    gdb_24918             N=C1NC2=C(N1)N=CO2       5.28693    1.367290    1.090840   2.6282   67.59 -0.1908 -0.0082  0.1826  1003.7114  0.092640 -448.941103 -448.934572 -448.933628 -448.971897  25.654 -1350.964126 -1358.419561 -1365.530493 -1259.913198
24918    gdb_24919             N=C1NC2=C(NC=C2)O1       5.19956    1.349100    1.072220   3.4410   71.05 -0.1757  0.0377  0.2134  1036.5250  0.103698 -432.893389 -432.886311 -432.885367 -432.924739  27.610 -1469.627333 -1477.628700 -1485.332628 -1372.547926
24919    gdb_24920             N=C1NC2=C(NC=N2)O1       5.30629    1.375340    1.093030   3.7930   67.05 -0.1862  0.0185  0.2047  1003.1345  0.092161 -448.947587 -448.940706 -448.939762 -448.978925  26.271 -1355.032894 -1362.268701 -1369.379633 -1264.323331
24920    gdb_24921             N=C1NC2=C(O1)C=CC2       5.00770    1.306220    1.042990   3.3281   76.49 -0.1768 -0.0167  0.1601  1081.9003  0.114335 -416.830839 -416.823627 -416.822683 -416.862548  27.896 -1578.980816 -1587.787278 -1596.084202 -1475.749311
24921    gdb_24922             N=C1NC2=C(O1)C=CN2       5.18288    1.351010    1.074090   4.0871   71.29 -0.1791  0.0314  0.2105  1035.0448  0.104125 -432.892267 -432.885440 -432.884496 -432.923276  27.107 -1468.923268 -1477.082140 -1484.786068 -1371.629880
24922    gdb_24923             N=C1NC2=C(O1)C=CO2       5.25450    1.365140    1.085370   2.3764   67.48 -0.1917  0.0074  0.1990  1011.6141  0.091459 -452.756380 -452.749803 -452.748859 -452.787313  25.735 -1395.923891 -1403.351087 -1410.462019 -1305.320376
24923    gdb_24924             N=C1NC2=C(O1)N=CN2       5.27964    1.385680    1.101040   4.9362   67.09 -0.1928  0.0103  0.2031   997.9379  0.092892 -448.947778 -448.941285 -448.940341 -448.978561  25.485 -1355.152749 -1362.632028 -1369.742960 -1264.094918
24924    gdb_24925             N=C1NC2=C(O1)N=CO2       5.34345    1.399330    1.112260   2.4346   63.42 -0.2075 -0.0176  0.1899   975.1734  0.080050 -468.810965 -468.804667 -468.803723 -468.841692  24.311 -1281.572298 -1288.285390 -1294.803326 -1197.216891
24925    gdb_24926             N=C1NC2=C(OC=C2)O1       5.26149    1.368570    1.087370   2.7470   66.94 -0.1913  0.0100  0.2013  1010.6650  0.091369 -452.757133 -452.750481 -452.749537 -452.788163  25.895 -1396.396405 -1403.776539 -1410.887471 -1305.853759
24926    gdb_24927             N=C1NC2=C(OC=N2)O1       5.35913    1.394370    1.108040   1.5190   63.05 -0.2040 -0.0126  0.1913   977.9952  0.079695 -468.810432 -468.803949 -468.803005 -468.841392  24.744 -1281.237836 -1287.834838 -1294.352774 -1197.028638
24927    gdb_24928             N=C1OC2=C(O1)C=CC2       5.04770    1.335810    1.063240   3.8033   70.88 -0.2002 -0.0285  0.1716  1052.6112  0.102167 -436.698000 -436.691299 -436.690355 -436.729204  26.128 -1507.894087 -1516.132653 -1523.836581 -1411.083253
24928    gdb_24929             N=C1OC2=C(O1)C=CN2       5.25578    1.376990    1.091120   4.8708   66.48 -0.1947  0.0290  0.2237  1009.2798  0.091258 -452.760628 -452.753818 -452.752873 -452.792302  25.963 -1398.589549 -1405.870536 -1412.980841 -1308.451019
24929    gdb_24930             N=C1OC2=C(O1)C=CO2       5.32044    1.394970    1.105200   2.9117   62.55 -0.2110  0.0003  0.2114   984.5895  0.078888 -472.622604 -472.616236 -472.615292 -472.653649  24.345 -1324.249185 -1330.918979 -1337.436915 -1240.453516
24930    gdb_24931             N=C1OC2=C(O1)N=CN2       5.36775    1.408120    1.115490   3.8726   62.34 -0.2083  0.0077  0.2160   974.4894  0.080004 -468.814003 -468.807550 -468.806606 -468.845184  24.415 -1283.478671 -1290.094498 -1296.612434 -1199.408152
24931    gdb_24932             N=C1OC2=C(O1)N=CO2       5.42292    1.423780    1.127700   3.1724   58.64 -0.2260 -0.0238  0.2021   951.6475  0.067228 -488.674387 -488.668189 -488.667245 -488.705364  23.191 -1208.139313 -1214.026602 -1219.951542 -1130.678347
24932    gdb_24933            c1c[nH]c2c1CC(=O)C2       4.62138    1.257670    1.000830   3.5786   75.99 -0.2043 -0.0153  0.1890  1117.2781  0.126880 -400.813411 -400.806344 -400.805400 -400.845081  27.825 -1716.648761 -1726.435391 -1735.325311 -1607.015408
24933    gdb_24934               c1coc2c1CC(=O)C2       4.67557    1.271250    1.012000   2.3233   71.69 -0.2226 -0.0250  0.1976  1092.6505  0.114323 -420.679543 -420.672749 -420.671805 -420.711039  26.426 -1644.916325 -1653.985712 -1662.282636 -1541.911350
24934    gdb_24935          c1[nH]c2c(n1)CC(=O)C2       4.69902    1.282480    1.020220   4.3043   71.59 -0.2218 -0.0223  0.1995  1082.7985  0.115528 -416.870627 -416.863799 -416.862854 -416.902116  26.474 -1603.948145 -1612.995569 -1621.291866 -1500.578587
24935    gdb_24936             c1nc2c(o1)CC(=O)C2       4.75010    1.294760    1.030430   1.8840   67.37 -0.2426 -0.0333  0.2093  1059.4385  0.102904 -436.737088 -436.730482 -436.729538 -436.768447  25.221 -1532.422159 -1540.720338 -1548.424266 -1435.708589
24936    gdb_24937            c1c[nH]c2c1NC(=O)C2       4.93100    1.278200    1.021500   3.9837   72.88 -0.1857  0.0144  0.2001  1083.5746  0.115677 -416.875764 -416.868619 -416.867675 -416.907366  27.780 -1607.171658 -1616.020163 -1624.317087 -1503.873009
24937    gdb_24938               c1coc2c1NC(=O)C2       4.99165    1.290920    1.032250   3.0184   68.61 -0.2024 -0.0045  0.1978  1059.4280  0.102969 -436.739811 -436.732888 -436.731944 -436.771429  26.394 -1534.130866 -1542.230124 -1549.934052 -1437.579821
24938    gdb_24939          c1[nH]c2c(n1)NC(=O)C2       5.01677    1.307550    1.043940   4.3985   68.48 -0.1979  0.0040  0.2019  1047.7518  0.104377 -432.934133 -432.927244 -432.926299 -432.965580  26.335 -1495.194560 -1503.314526 -1511.017827 -1398.176021
24939    gdb_24940             c1nc2c(o1)CC(=O)N2       5.07605    1.318720    1.053640   2.1270   64.35 -0.2159 -0.0192  0.1967  1024.9398  0.091534 -452.797835 -452.791089 -452.790145 -452.829386  25.128 -1421.937277 -1429.258424 -1436.369356 -1331.721563
24940    gdb_24941               c1coc2c1CC(=O)N2       4.97033    1.299520    1.036770   2.4830   69.03 -0.1970  0.0014  0.1985  1056.9541  0.102712 -436.740991 -436.733957 -436.733012 -436.772855  26.616 -1534.871326 -1542.900931 -1550.604232 -1438.474649
24941    gdb_24942             c1nc2c(o1)NC(=O)C2       5.05348    1.322980    1.055660   2.3335   64.89 -0.2137 -0.0108  0.2029  1023.8204  0.091166 -452.795377 -452.788580 -452.787636 -452.826916  25.401 -1420.394859 -1427.684004 -1434.794936 -1330.171615
24942    gdb_24943            c1c[nH]c2c1CC(=O)N2       4.91449    1.281870    1.023240   4.0514   73.09 -0.1814  0.0156  0.1970  1082.7669  0.115136 -416.873596 -416.866211 -416.865267 -416.905709  28.186 -1605.811219 -1614.509121 -1622.806045 -1502.833227
24943    gdb_24944            c1c[nH]c2c1CC(=O)O2       4.92526    1.322950    1.049590   3.4429   67.97 -0.1997 -0.0041  0.1956  1048.7211  0.103292 -436.748066 -436.741336 -436.740392 -436.779192  26.325 -1539.310952 -1547.531320 -1555.235248 -1442.451173
24944    gdb_24945          c1[nH]c2c(n1)CC(=O)N2       4.99754    1.307710    1.043860   4.7735   68.77 -0.1976  0.0046  0.2022  1047.7743  0.103901 -432.927925 -432.920979 -432.920035 -432.959306  26.659 -1491.298984 -1499.383182 -1507.087110 -1394.239029
24945    gdb_24946            c1c[nH]c2c1OC(=O)C2       4.94197    1.316590    1.046380   5.2504   68.30 -0.2057 -0.0032  0.2025  1050.4791  0.103525 -436.747728 -436.741037 -436.740093 -436.778872  26.096 -1539.098854 -1547.343695 -1555.047623 -1442.250370
24946    gdb_24947               c1coc2c1OC(=O)C2       4.99655    1.329230    1.056830   3.1692   64.21 -0.2233 -0.0197  0.2036  1027.0687  0.090904 -456.610684 -456.604290 -456.603346 -456.641652  24.661 -1465.373450 -1472.916108 -1480.027040 -1375.152088
24947    gdb_24948          c1[nH]c2c(n1)OC(=O)C2       5.03366    1.349250    1.071130   6.3420   63.91 -0.2204 -0.0136  0.2069  1014.4181  0.092227 -452.804793 -452.798357 -452.797413 -452.835791  24.635 -1426.303484 -1433.819159 -1440.930091 -1335.740758
24948    gdb_24949               c1coc2c1CC(=O)O2       4.98287    1.342520    1.064540   3.5798   63.87 -0.2173 -0.0170  0.2003  1022.9908  0.090822 -456.612870 -456.606452 -456.605508 -456.643826  24.802 -1466.745184 -1474.272782 -1481.383714 -1376.516293
24949    gdb_24950           C1C=Cc2c1oc(=O)[nH]2       5.06423    1.303890    1.043610   4.5801   69.60 -0.1949 -0.0232  0.1717  1059.4189  0.102721 -436.739329 -436.732463 -436.731518 -436.770679  26.472 -1533.828406 -1541.963433 -1549.666733 -1437.109189
24950    gdb_24951        C1C=Cc2c1[nH]c(=O)[nH]2       5.02343    1.273590    1.022430   3.6343   74.55 -0.1748 -0.0114  0.1634  1089.4807  0.115173 -416.870458 -416.863227 -416.862283 -416.902145  27.938 -1603.842095 -1612.636634 -1620.933558 -1500.596785
24951    gdb_24952      c1c[nH]c2c1[nH]c(=O)[nH]2       5.20633    1.315860    1.052140   4.2090   69.82 -0.1755  0.0379  0.2133  1043.1125  0.104495 -432.931947 -432.924868 -432.923924 -432.963187  27.639 -1493.822825 -1501.823565 -1509.527493 -1396.674392
24952    gdb_24953         c1coc2c1[nH]c(=O)[nH]2       5.27642    1.331920    1.064990   3.0342   65.89 -0.1889  0.0132  0.2021  1018.2881  0.091985 -452.797605 -452.790833 -452.789889 -452.828739  26.082 -1421.792949 -1429.097782 -1436.208714 -1331.315564
24953    gdb_24954    c1[nH]c2c(n1)[nH]c(=O)[nH]2       5.30022    1.347210    1.077040   4.6759   65.76 -0.1889  0.0172  0.2061  1006.5323  0.093297 -448.988000 -448.981309 -448.980365 -449.018945  25.966 -1380.392416 -1387.747449 -1394.858381 -1289.436241
24954    gdb_24955       c1nc2c(o1)[nH]c(=O)[nH]2       5.36034    1.363550    1.090520   2.4270   61.93 -0.2052 -0.0113  0.1939   982.0168  0.080659 -468.852783 -468.846368 -468.845424 -468.883579  24.580 -1307.813470 -1314.453142 -1320.971078 -1223.501360
24955    gdb_24956         c1c[nH]c2c1[nH]c(=O)o2       5.27295    1.344560    1.071370   4.2857   65.31 -0.1890  0.0338  0.2227  1015.6972  0.091789 -452.803604 -452.796586 -452.795642 -452.835491  26.370 -1425.557376 -1432.707841 -1439.818773 -1335.552505
24956    gdb_24957       c1[nH]c2c(n1)[nH]c(=O)o2       5.37721    1.371380    1.092710   3.7903   61.32 -0.2018  0.0135  0.2153   982.1690  0.080425 -468.857352 -468.850659 -468.849715 -468.888852  24.908 -1310.680558 -1317.145784 -1323.663720 -1226.810215
24957    gdb_24958           C1C=Cc2c1[nH]c(=O)o2       5.06258    1.303980    1.043600   4.9411   70.32 -0.1931 -0.0222  0.1709  1059.7488  0.102710 -436.740016 -436.733109 -436.732164 -436.771513  26.456 -1534.259505 -1542.368804 -1550.072104 -1437.632532
24958    gdb_24959         c1c[nH]c2c1oc(=O)[nH]2       5.24864    1.348130    1.074860   5.8102   65.68 -0.1930  0.0244  0.2174  1013.2969  0.092191 -452.800808 -452.794131 -452.793187 -452.831787  25.955 -1423.802861 -1431.167306 -1438.278238 -1333.228212
24959    gdb_24960            c1coc2c1oc(=O)[nH]2       5.32782    1.360690    1.084890   3.7922   61.83 -0.2062  0.0017  0.2079   990.8115  0.079458 -472.664746 -472.658247 -472.657303 -472.695832  24.626 -1350.693670 -1357.281259 -1363.799195 -1266.923728
24960    gdb_24961       c1[nH]c2c(n1)oc(=O)[nH]2       5.34700    1.383070    1.102360   6.8027   61.57 -0.2086  0.0033  0.2119   976.3131  0.080945 -468.855472 -468.849149 -468.848205 -468.886183  24.335 -1309.500841 -1316.198245 -1322.716181 -1225.135394
24961    gdb_24962          c1nc2c(o1)[nH]c(=O)o2       5.41324    1.395960    1.113030   4.3141   57.87 -0.2244 -0.0242  0.2003   954.0736  0.068117 -488.718304 -488.712164 -488.711220 -488.748994  23.159 -1235.697625 -1241.621310 -1247.546250 -1158.056564
24962    gdb_24963            c1coc2c1[nH]c(=O)o2       5.34526    1.362600    1.085810   4.5576   61.34 -0.2053  0.0059  0.2112   990.6500  0.079303 -472.666554 -472.659850 -472.658906 -472.698475  24.775 -1351.828206 -1358.287156 -1364.805092 -1268.582235
24963    gdb_24964          c1nc2c(o1)oc(=O)[nH]2       5.44615    1.387570    1.105830   2.7603   57.47 -0.2194 -0.0172  0.2022   958.5757  0.067597 -488.719507 -488.712915 -488.711971 -488.752540  23.614 -1236.452519 -1242.092570 -1248.017510 -1160.281711
24964    gdb_24965              C1C=Cc2c1oc(=O)o2       5.10315    1.334180    1.064650   4.9026   65.33 -0.2158 -0.0350  0.1808  1030.7372  0.090375 -456.607042 -456.600569 -456.599625 -456.638114  24.862 -1463.088062 -1470.581147 -1477.692079 -1372.931961
24965    gdb_24966            c1c[nH]c2c1oc(=O)o2       5.32140    1.375510    1.092990   5.2811   61.00 -0.2092  0.0194  0.2286   987.4303  0.079524 -472.669932 -472.663365 -472.662421 -472.701566  24.632 -1353.947931 -1360.492850 -1367.010786 -1270.521865
24966    gdb_24967               c1coc2c1oc(=O)o2       5.39006    1.393340    1.107140   4.1656   57.14 -0.2270 -0.0076  0.2194   963.0535  0.067141 -492.530952 -492.524815 -492.523871 -492.561896  23.039 -1279.007669 -1284.933864 -1290.858804 -1201.886185
24967    gdb_24968          c1[nH]c2c(n1)oc(=O)o2       5.43202    1.405950    1.116880   5.6647   56.98 -0.2247 -0.0004  0.2243   953.3301  0.068159 -488.722150 -488.715899 -488.714955 -488.753337  23.178 -1238.111025 -1243.965056 -1249.889996 -1160.781836
24968    gdb_24969             c1nc2c(o1)oc(=O)o2       5.49516    1.421980    1.129660   3.4094   53.24 -0.2440 -0.0319  0.2120   930.4168  0.055479 -508.582107 -508.576134 -508.575190 -508.613010  21.889 -1162.503721 -1167.643647 -1172.975591 -1091.733883
24969    gdb_24970              N=C1NC2=C(CCC2)O1       4.50709    1.251630    1.000110   3.6077   77.10 -0.1838  0.0431  0.2269  1157.9091  0.138946 -418.040467 -418.032932 -418.031988 -418.072520  29.014 -1710.181653 -1720.562535 -1730.045451 -1593.795049
24970    gdb_24971              N=C1NC2=C(CCN2)O1       4.60664    1.277180    1.018510   3.6400   73.35 -0.1754  0.0499  0.2253  1121.0992  0.127533 -434.071828 -434.064433 -434.063488 -434.103734  28.434 -1581.256792 -1590.836344 -1599.725636 -1471.155317
24971    gdb_24972              N=C1NC2=C(CCO2)O1       4.71149    1.299000    1.035790   3.3596   69.23 -0.1811  0.0396  0.2207  1089.6977  0.114960 -453.945909 -453.938742 -453.937798 -453.977540  27.494 -1514.512424 -1523.346496 -1531.643420 -1410.975949
24972    gdb_24973              N=C1NC2=C(COC2)O1       4.84117    1.247650    1.005560   1.6759   69.53 -0.1964  0.0307  0.2272  1108.7617  0.114581 -453.945779 -453.938409 -453.937465 -453.977832  27.502 -1514.430848 -1523.137535 -1531.434459 -1411.159182
24973    gdb_24974              N=C1NC2=C(OCC2)O1       4.70564    1.308680    1.042750   3.6827   68.85 -0.1829  0.0374  0.2203  1084.7136  0.115293 -453.947137 -453.940137 -453.939193 -453.978551  27.150 -1515.283005 -1524.221871 -1532.518795 -1411.610361
24974    gdb_24975              N=C1NC2=C(OCO2)O1       4.95166    1.359490    1.086500   2.3354   61.73 -0.1891 -0.0015  0.1877  1015.2056  0.090914 -489.847997 -489.841273 -489.840329 -489.879080  25.828 -1316.738530 -1324.072855 -1331.183787 -1225.973118
24975    gdb_24976              N=C1OC2=C(CCC2)O1       4.52816    1.279250    1.017300   4.2476   72.59 -0.2083  0.0339  0.2422  1129.3521  0.126670 -437.909832 -437.902635 -437.901691 -437.941869  27.362 -1640.477953 -1650.182380 -1659.072300 -1530.818873
24976    gdb_24977              N=C1OC2=C(CNC2)O1       4.72995    1.276960    1.023230   3.4041   68.65 -0.2140  0.0256  0.2396  1100.3408  0.115395 -453.938796 -453.931726 -453.930782 -453.970559  26.740 -1510.048953 -1518.943893 -1527.240817 -1406.595309
24977    gdb_24978              N=C1OC2=C(COC2)O1       4.87336    1.273980    1.023000   2.3287   65.29 -0.2209  0.0227  0.2436  1080.7803  0.102233 -473.813090 -473.806055 -473.805111 -473.845048  25.920 -1443.438245 -1451.466595 -1459.170523 -1346.844530
24978    gdb_24979              N=C1OC2=C(NCC2)O1       4.68916    1.311840    1.044320   4.6358   69.11 -0.1916  0.0335  0.2250  1086.0898  0.115363 -453.942016 -453.935062 -453.934118 -453.973497  26.765 -1512.069532 -1521.037263 -1529.334187 -1408.438930
24979    gdb_24980              N=C1OC2=C(OCC2)O1       4.72902    1.328090    1.052960   3.9608   64.76 -0.1986  0.0384  0.2370  1062.9345  0.102408 -473.813863 -473.806877 -473.805933 -473.845642  26.116 -1443.923309 -1451.982407 -1459.686335 -1347.217270
24980    gdb_24981              N=C1OC2=C(OCO2)O1       4.97508    1.389110    1.107410   3.0925   57.67 -0.2025 -0.0130  0.1895   988.1695  0.077923 -509.710477 -509.703837 -509.702893 -509.741614  24.920 -1242.714431 -1249.212914 -1255.730850 -1158.720469
24981    gdb_24982       C1Cc2c([nH]c(=O)[nH]2)C1       4.52854    1.220310    0.981170   3.9863   75.59 -0.1820  0.0519  0.2338  1165.6388  0.139686 -418.079163 -418.071593 -418.070649 -418.111199  29.070 -1734.463741 -1744.822660 -1754.305576 -1618.066469
24982    gdb_24983          C1Cc2c(oc(=O)[nH]2)C1       4.55214    1.248540    0.999680   5.0247   71.41 -0.2029  0.0374  0.2402  1135.9979  0.127209 -437.949906 -437.942597 -437.941653 -437.981878  27.674 -1665.624749 -1675.258895 -1684.148815 -1555.924881
24983    gdb_24984            C1CNc2c1oc(=O)[nH]2       4.71259    1.278570    1.024860   5.3992   67.93 -0.1881  0.0345  0.2226  1093.3236  0.115970 -453.981773 -453.974727 -453.973783 -454.013284  26.994 -1537.017407 -1545.927407 -1554.224331 -1433.405631
24984    gdb_24985            C1COc2c1oc(=O)[nH]2       4.75833    1.294580    1.034450   4.5539   63.75 -0.1952  0.0342  0.2294  1068.9148  0.103041 -473.854751 -473.847733 -473.846789 -473.886392  26.312 -1469.580897 -1477.619915 -1485.323843 -1372.788262
24985    gdb_24986          C1c2c(oc(=O)[nH]2)CN1       4.75216    1.246510    1.005280   4.2647   67.40 -0.2092  0.0288  0.2379  1106.7536  0.116061 -453.979887 -453.972737 -453.971793 -454.011640  26.950 -1535.833925 -1544.678664 -1552.975588 -1432.374006
24986    gdb_24987       C1c2c([nH]c(=O)[nH]2)CO1       4.86287    1.216690    0.986170   2.0243   68.09 -0.1942  0.0398  0.2340  1116.2267  0.115284 -453.986237 -453.978759 -453.977815 -454.018490  27.589 -1539.818607 -1548.457524 -1556.754448 -1436.672443
24987    gdb_24988          C1c2c(oc(=O)[nH]2)CO1       4.89306    1.243270    1.003910   3.4202   64.13 -0.2149  0.0269  0.2418  1087.9756  0.102642 -473.855179 -473.847857 -473.846913 -473.887874  26.289 -1469.849471 -1477.697726 -1485.401654 -1373.718230
24988    gdb_24989              O=C1NC2=C(N1)OCC2       4.73441    1.271930    1.021030   3.9329   67.70 -0.1808  0.0421  0.2229  1093.1957  0.115905 -453.986416 -453.979344 -453.978400 -454.017855  27.337 -1539.930931 -1548.824616 -1557.121540 -1436.273975
24989    gdb_24990              O=C1NC2=C(N1)OCO2       4.97424    1.325780    1.065970   2.8859   60.60 -0.1892  0.0063  0.1955  1021.5862  0.091897 -489.891084 -489.884433 -489.883489 -489.922070  25.614 -1343.776011 -1351.156144 -1358.267076 -1252.949730
24990    gdb_24991              O=C1NC2=C(NCC2)O1       4.72090    1.283940    1.029300   5.1021   67.98 -0.1867  0.0357  0.2224  1089.9967  0.116179 -453.983612 -453.976696 -453.975752 -454.014930  26.813 -1538.171396 -1547.162973 -1555.459897 -1434.438511
24991    gdb_24992            C1COc2c1[nH]c(=O)o2       4.76290    1.304820    1.042970   5.3454   63.57 -0.1972  0.0333  0.2305  1063.1613  0.103433 -473.856455 -473.849635 -473.848690 -473.887784  25.980 -1470.650173 -1478.813437 -1486.516738 -1373.661754
24992    gdb_24993              O=C1NC2=C(OCO2)O1       4.99712    1.358230    1.088940   3.8364   56.63 -0.2022 -0.0076  0.1947   992.8220  0.079069 -509.756493 -509.749986 -509.749042 -509.787441  24.599 -1271.589885 -1278.171827 -1284.689763 -1187.477324
24993    gdb_24994             C1Cc2c(oc(=O)o2)C1       4.57300    1.277080    1.018140   5.1681   67.20 -0.2276  0.0266  0.2541  1107.2309  0.114862 -457.819086 -457.812107 -457.811163 -457.850995  26.124 -1595.804960 -1604.757631 -1613.054555 -1492.803123
24994    gdb_24995             C1c2c(oc(=O)o2)CN1       4.77972    1.274660    1.024280   4.2516   63.40 -0.2329  0.0178  0.2507  1078.1433  0.103623 -473.847930 -473.841101 -473.840157 -473.879507  25.480 -1465.300658 -1473.458275 -1481.162203 -1368.467862
24995    gdb_24996             C1c2c(oc(=O)o2)CO1       4.92573    1.271770    1.023860   3.0956   60.14 -0.2402  0.0146  0.2547  1058.7625  0.090442 -493.721917 -493.715104 -493.714160 -493.753750  24.668 -1398.497305 -1405.776410 -1412.887342 -1308.562715
24996    gdb_24997               C1CNc2c1oc(=O)o2       4.74036    1.310570    1.046410   5.4862   63.87 -0.2055  0.0259  0.2313  1063.4289  0.103590 -473.851583 -473.844866 -473.843921 -473.882905  25.501 -1467.592949 -1475.820847 -1483.524147 -1370.600138
24997    gdb_24998               C1COc2c1oc(=O)o2       4.78302    1.326360    1.054770   5.2345   59.60 -0.2143  0.0232  0.2375  1040.7552  0.090650 -493.722964 -493.716217 -493.715273 -493.754586  24.829 -1399.154307 -1406.474827 -1413.585759 -1309.087313
24998    gdb_24999              O=C1OC2=C(OCO2)O1       5.01618    1.389050    1.110780   4.0546   52.77 -0.2166 -0.0214  0.1952   965.9350  0.066118 -529.619161 -529.612747 -529.611802 -529.650150  23.661 -1197.683758 -1203.435505 -1209.359818 -1120.334488
24999    gdb_25000               N=C1CN2C=CC=C2O1       4.96073    1.361240    1.075370   1.1300   74.01 -0.2008 -0.0029  0.1979  1050.8567  0.115553 -416.848376 -416.841629 -416.840685 -416.879676  26.416 -1589.985442 -1599.083695 -1607.380619 -1486.497285
25000    gdb_25001               N=C1CN2C=CN=C2N1       5.03356    1.352620    1.073330   0.9420   73.87 -0.2012  0.0013  0.2025  1048.8908  0.116444 -413.036749 -413.029702 -413.028758 -413.068602  26.833 -1547.316085 -1556.225458 -1564.522382 -1443.814750
25001    gdb_25002               N=C1CN2C=CN=C2O1       5.04745    1.394670    1.100310   2.9730   68.86 -0.2218 -0.0134  0.2084  1015.8275  0.104385 -432.909017 -432.902516 -432.901572 -432.940132  24.995 -1479.434044 -1487.797484 -1495.501412 -1382.207172
25002    gdb_25003               N=C1CN2C=NC=C2O1       5.14270    1.355110    1.079800   2.0244   69.58 -0.2208 -0.0139  0.2068  1027.3361  0.104438 -432.903178 -432.896695 -432.895751 -432.934281  24.946 -1475.770019 -1484.144754 -1491.848682 -1378.535617
25003    gdb_25004             c1cc2n(c1)CC(=O)C2       4.68672    1.296500    1.028560   1.0982   76.16 -0.2072 -0.0330  0.1743  1095.0976  0.126654 -400.812834 -400.805867 -400.804923 -400.844521  27.204 -1716.286688 -1726.136069 -1735.025989 -1606.664003
25004    gdb_25005             c1cc2n(c1)CC(=O)N2       4.98984    1.319700    1.050580   1.4442   73.75 -0.1927 -0.0011  0.1916  1061.7729  0.115775 -416.879028 -416.872134 -416.871189 -416.910377  26.978 -1609.219848 -1618.225857 -1626.522153 -1505.762439
25005    gdb_25006             c1cc2n(c1)CC(=O)O2       5.00825    1.358200    1.075690   2.9678   68.92 -0.2097 -0.0202  0.1895  1029.9100  0.103388 -436.749515 -436.742962 -436.742017 -436.780640  25.418 -1540.220213 -1548.551650 -1556.254950 -1443.359806
25006    gdb_25007             c1cn2c(n1)CC(=O)C2       4.76886    1.322130    1.048680   2.4283   71.40 -0.2268 -0.0417  0.1851  1061.5071  0.115370 -416.872081 -416.865337 -416.864393 -416.903569  25.935 -1604.860543 -1613.960678 -1622.257602 -1501.490358
25007    gdb_25008             c1cn2c(n1)NC(=O)C2       5.07243    1.350770    1.073940   2.1104   68.49 -0.2127 -0.0123  0.2004  1026.7965  0.104615 -432.940722 -432.934089 -432.933145 -432.971888  25.537 -1499.329217 -1507.609825 -1515.313753 -1402.134348
25008    gdb_25009             c1cn2c(n1)OC(=O)C2       5.09882    1.391480    1.100750   4.5577   63.83 -0.2314 -0.0319  0.1995   995.2050  0.092156 -452.809004 -452.802683 -452.801739 -452.839964  24.041 -1428.945925 -1436.533763 -1443.644695 -1338.359353
25009    gdb_25010             c1c2n(cn1)CC(=O)C2       4.84599    1.290820    1.032410   1.4850   71.16 -0.2271 -0.0432  0.1839  1071.3672  0.115531 -416.869509 -416.862763 -416.861819 -416.901089  25.804 -1603.246589 -1612.345470 -1620.642394 -1499.934135
25010    gdb_25011             c1c2n(cn1)CC(=O)N2       5.17235    1.314600    1.055160   0.8239   69.24 -0.2122 -0.0124  0.1998  1037.6760  0.104715 -432.934913 -432.928290 -432.927346 -432.966066  25.474 -1495.684017 -1503.970901 -1511.674829 -1398.480990
25011    gdb_25012             c1c2n(cn1)CC(=O)O2       5.19329    1.352080    1.080100   2.7119   64.58 -0.2304 -0.0317  0.1987  1006.4737  0.092258 -452.803931 -452.797638 -452.796694 -452.834854  23.961 -1425.762571 -1433.367980 -1440.478912 -1335.152782
25012    gdb_25013              N=C1NC(=CO1)C1CC1       4.21159    1.056800    0.905540   3.9082   77.53 -0.1865  0.0319  0.2183  1279.5155  0.136913 -418.018357 -418.010153 -418.009209 -418.051686  30.851 -1696.307429 -1706.268507 -1715.751423 -1580.721526
25013    gdb_25014              N=C1NC(=CO1)C1CN1       5.04723    0.993480    0.875300   2.9313   73.26 -0.1980  0.0152  0.2132  1286.3809  0.125949 -434.056807 -434.048866 -434.047922 -434.089875  29.631 -1571.830979 -1581.067911 -1589.957831 -1462.458670
25014    gdb_25015              N=C1NC(=CO1)C1CO1       4.30847    1.082690    0.918400   3.6032   70.36 -0.1994  0.0078  0.2072  1219.5528  0.113379 -453.939312 -453.931705 -453.930761 -453.971857  28.579 -1510.372747 -1518.930715 -1527.227639 -1407.409816
25015    gdb_25016              N=C1NC(=CO1)N1CC1       5.07166    1.047720    0.907780   4.2480   73.91 -0.1854  0.0396  0.2250  1248.1359  0.125312 -434.051133 -434.043238 -434.042294 -434.083874  29.786 -1568.270493 -1577.536291 -1586.426211 -1458.692989
25016    gdb_25017              N=C1NC=C(O1)C1CC1       3.96638    1.121690    0.939370   3.4243   78.50 -0.1835  0.0325  0.2159  1244.0863  0.136907 -418.021763 -418.013530 -418.012586 -418.055225  30.802 -1698.444725 -1708.387605 -1717.870521 -1582.942281
25017    gdb_25018              N=C1NC=C(O1)C1CN1       4.03599    1.130130    0.942930   2.4902   75.09 -0.1932  0.0177  0.2108  1213.8778  0.125911 -434.061285 -434.053300 -434.052355 -434.094356  29.696 -1574.640964 -1583.850286 -1592.739579 -1465.270538
25018    gdb_25019              N=C1NC=C(O1)C1CO1       4.16217    1.111610    0.930990   3.5390   71.56 -0.1979  0.0079  0.2058  1208.6678  0.113026 -453.940209 -453.932363 -453.931419 -453.973146  28.897 -1510.935623 -1519.343616 -1527.640540 -1408.218675
25019    gdb_25020              N=C1NC=C(O1)N1CC1       4.11284    1.164570    0.976770   2.3821   75.06 -0.1875  0.0304  0.2178  1187.3958  0.124992 -434.054374 -434.046323 -434.045378 -434.087654  29.888 -1570.304249 -1579.472156 -1588.361448 -1461.064973
25020    gdb_25021              N=C1OC=C(O1)C1CC1       4.10200    1.124530    0.948670   3.7953   73.85 -0.2114  0.0196  0.2311  1221.0030  0.125058 -437.892523 -437.884956 -437.884012 -437.925068  28.798 -1629.616400 -1639.088649 -1647.978569 -1520.276094
25021    gdb_25022              N=C1OC=C(O1)C1CN1       4.17124    1.133540    0.952390   2.8368   70.42 -0.2209  0.0044  0.2253  1190.8549  0.113910 -453.931127 -453.923717 -453.922773 -453.963580  27.766 -1505.236586 -1513.918173 -1522.215097 -1402.215924
25022    gdb_25023              N=C1OC=C(O1)C1CO1       4.30276    1.115460    0.940420   3.9310   66.63 -0.2265 -0.0058  0.2207  1185.4069  0.100913 -473.808969 -473.801633 -473.800688 -473.841451  27.041 -1440.852280 -1448.691750 -1456.395051 -1344.587380
25023    gdb_25024              N=C1OC=C(O1)N1CC1       4.25451    1.167590    0.986600   2.7400   70.52 -0.2162  0.0174  0.2336  1164.8661  0.113123 -453.924779 -453.917375 -453.916431 -453.957196  27.893 -1501.253159 -1509.938511 -1518.235435 -1398.209906
25024    gdb_25025          c1c([nH]c(=O)o1)C2CC2       4.25832    1.052410    0.904450   5.3862   72.08 -0.2087  0.0251  0.2338  1258.4212  0.125403 -437.927138 -437.919376 -437.918432 -437.959884  29.288 -1651.337624 -1660.687508 -1669.577428 -1542.123448
25025    gdb_25026              O=C1NC(=CO1)C1CN1       5.11778    0.989430    0.873450   3.9397   67.77 -0.2225  0.0086  0.2311  1264.5263  0.114351 -453.965611 -453.958015 -453.957071 -453.998394  28.117 -1526.875607 -1535.440477 -1543.737401 -1424.062022
25026    gdb_25027              O=C1NC(=CO1)C1CO1       4.34908    1.079850    0.917880   4.8377   64.89 -0.2219  0.0020  0.2239  1198.0376  0.101588 -473.847983 -473.840606 -473.839662 -473.880433  27.243 -1465.333916 -1473.147659 -1480.851587 -1369.048935
25027    gdb_25028          c1c([nH]c(=O)o1)N2CC2       5.13055    1.042880    0.906600   5.6458   68.42 -0.2052  0.0323  0.2375  1226.5652  0.113633 -453.960045 -453.952453 -453.951509 -453.992565  28.342 -1523.382892 -1531.950272 -1540.247196 -1420.404272
25028    gdb_25029       c1c([nH]c(=O)[nH]1)C2CC2       4.11900    1.052860    0.898370   4.0994   76.51 -0.1850  0.0409  0.2260  1280.0565  0.137740 -418.055707 -418.047587 -418.046642 -418.088695  30.881 -1719.744890 -1729.758679 -1739.240967 -1603.945007
25029    gdb_25030              O=C1NC=C(N1)C1CN1       4.99077    0.983770    0.864970   3.6657   72.17 -0.1983  0.0246  0.2230  1288.7203  0.126811 -434.094999 -434.087089 -434.086145 -434.127979  29.614 -1595.796803 -1605.053188 -1613.943108 -1486.369273
25030    gdb_25031              O=C1NC=C(N1)C1CO1       4.21369    1.078070    0.910590   4.2506   69.47 -0.1978  0.0173  0.2150  1220.7993  0.113995 -453.977846 -453.970134 -453.969190 -454.010519  28.769 -1534.553179 -1543.045259 -1551.342183 -1431.670569
25031    gdb_25032       c1c([nH]c(=O)[nH]1)N2CC2       4.99200    1.037610    0.898450   4.5849   72.64 -0.1819  0.0482  0.2301  1249.8088  0.125846 -434.088554 -434.080530 -434.079586 -434.121424  30.036 -1591.752507 -1600.937356 -1609.827276 -1482.255952
25032    gdb_25033          c1c(oc(=O)[nH]1)C2CC2       4.01623    1.121180    0.941720   4.5723   73.15 -0.2047  0.0260  0.2307  1221.6414  0.125466 -437.931125 -437.923378 -437.922434 -437.963817  29.237 -1653.839503 -1663.198799 -1672.088719 -1544.591441
25033    gdb_25034              O=C1NC=C(O1)C1CN1       4.08536    1.129930    0.945380   3.9567   69.74 -0.2138  0.0111  0.2249  1191.4625  0.114403 -453.970415 -453.962856 -453.961912 -454.002976  28.145 -1529.890160 -1538.478248 -1546.775172 -1426.937268
25034    gdb_25035              O=C1NC=C(O1)C1CO1       4.21500    1.111400    0.933240   4.9010   66.04 -0.2216  0.0013  0.2229  1186.0555  0.101443 -473.848764 -473.841296 -473.840352 -473.881341  27.381 -1465.824001 -1473.580640 -1481.284568 -1369.618714
25035    gdb_25036          c1c(oc(=O)[nH]1)N2CC2       4.16450    1.164530    0.979550   3.3542   69.66 -0.2099  0.0237  0.2336  1164.7686  0.113533 -453.963753 -453.956171 -453.955227 -453.996321  28.328 -1525.709695 -1534.283350 -1542.580274 -1422.761196
25036    gdb_25037             c1c(oc(=O)o1)C2CC2       4.15202    1.119360    0.947620   4.9350   68.74 -0.2314  0.0118  0.2432  1201.1488  0.113214 -457.801382 -457.794033 -457.793089 -457.833802  27.546 -1584.695541 -1593.416033 -1601.712957 -1482.014361
25037    gdb_25038              O=C1OC=C(O1)C1CN1       4.22592    1.127640    0.950990   3.5018   65.36 -0.2394 -0.0037  0.2357  1171.4334  0.102064 -473.839507 -473.832318 -473.831374 -473.871827  26.511 -1460.015150 -1467.946864 -1475.650792 -1363.648593
25038    gdb_25039              O=C1OC=C(O1)C1CO1       4.35367    1.111700    0.940200   4.6216   61.50 -0.2496 -0.0137  0.2359  1164.6024  0.089091 -493.717494 -493.710378 -493.709434 -493.749846  25.776 -1395.721833 -1402.810802 -1409.921734 -1306.112920
25039    gdb_25040             c1c(oc(=O)o1)N2CC2       4.31059    1.161340    0.985100   4.1721   65.37 -0.2376  0.0095  0.2471  1145.5612  0.101253 -473.833454 -473.826260 -473.825316 -473.865760  26.664 -1456.216838 -1464.145414 -1471.849342 -1359.841496
25040    gdb_25041              N=C1NC=C(N=C1)C#C       5.75612    1.046250    0.885330   1.8823   88.16 -0.2064 -0.0604  0.1461  1225.8398  0.102468 -395.728418 -395.720932 -395.719988 -395.760401  28.782 -1502.782399 -1510.528370 -1518.232298 -1406.356228
25041    gdb_25042              N=C1NC=C(N=C1)C#N       5.71807    1.052360    0.888790   4.2075   80.54 -0.2333 -0.0795  0.1538  1194.4394  0.092370 -411.833415 -411.826341 -411.825397 -411.865195  26.499 -1420.064790 -1427.180114 -1434.291046 -1329.888609
25042    gdb_25043              N=C1OC=C(C=C1)C#C       5.62016    1.036560    0.875150   2.4168   85.33 -0.2160 -0.0574  0.1586  1236.3630  0.101218 -399.549722 -399.542173 -399.541229 -399.581809  28.923 -1551.524160 -1559.231226 -1566.935154 -1455.523441
25043    gdb_25044              N=C1OC=C(C=C1)C#N       5.57918    1.041980    0.878000   1.7665   78.40 -0.2414 -0.0774  0.1639  1205.4241  0.091048 -415.654017 -415.646864 -415.645920 -415.685921  26.693 -1468.366040 -1475.432419 -1482.543351 -1378.627860
25044    gdb_25045              N=C1OC=C(C=N1)C#C       5.79334    1.056520    0.893560   4.2079   80.94 -0.2341 -0.0778  0.1562  1200.7130  0.089174 -415.597484 -415.589996 -415.589051 -415.629876  27.997 -1432.891074 -1439.747237 -1446.857541 -1343.459118
25045    gdb_25046              N=C1OC=C(C=N1)C#N       5.75050    1.061180    0.895860   2.4593   74.14 -0.2627 -0.0985  0.1642  1170.8965  0.078917 -431.700161 -431.693053 -431.692109 -431.732383  25.839 -1348.717644 -1354.923080 -1361.441016 -1265.556386
25046    gdb_25047              N=C1OC=C(N=C1)C#C       5.75605    1.065520    0.899080   2.3937   81.53 -0.2293 -0.0773  0.1520  1195.8940  0.089184 -415.590216 -415.582797 -415.581853 -415.622310  27.948 -1428.330338 -1435.229800 -1442.340732 -1338.711385
25047    gdb_25048              N=C1OC=C(N=C1)C#N       5.71779    1.071310    0.902260   3.8010   74.44 -0.2588 -0.0974  0.1613  1165.4783  0.078926 -431.693302 -431.686265 -431.685321 -431.725207  25.785 -1344.413560 -1350.663549 -1357.181485 -1261.053382
25048    gdb_25049             C#Cc1ccc(=O)[nH]c1       5.65874    1.016300    0.861560   3.1582   84.19 -0.2160 -0.0481  0.1680  1243.6021  0.102394 -399.591459 -399.584049 -399.583104 -399.623331  28.571 -1577.714503 -1585.508793 -1593.212093 -1481.578869
25049    gdb_25050             c1cc(=O)[nH]cc1C#N       5.61856    1.021870    0.864620   1.7568   77.16 -0.2433 -0.0678  0.1754  1212.1050  0.092287 -415.696533 -415.689528 -415.688584 -415.728217  26.294 -1495.045213 -1502.204463 -1509.315395 -1405.168981
25050    gdb_25051             C#Cc1c[nH]c(=O)nc1       5.83301    1.039250    0.882090   5.1537   79.53 -0.2335 -0.0680  0.1654  1205.2825  0.090535 -415.640804 -415.633488 -415.632544 -415.672792  27.550 -1460.074764 -1467.038858 -1474.149790 -1370.389295
25051    gdb_25052             C#Cc1c[nH]c(=O)cn1       5.80869    1.043970    0.884930   3.6018   80.83 -0.2268 -0.0685  0.1583  1203.4105  0.090266 -415.630433 -415.623150 -415.622206 -415.662259  27.667 -1453.566868 -1460.551670 -1467.662602 -1363.779742
25052    gdb_25053                C#Cc1ccc(=O)oc1       5.69972    1.032370    0.874060   3.7731   78.99 -0.2347 -0.0687  0.1660  1215.7358  0.089041 -419.453193 -419.445818 -419.444874 -419.485159  27.906 -1503.222282 -1510.149982 -1517.260914 -1413.883199
25053    gdb_25054                c1cc(=O)occ1C#N       5.65513    1.037680    0.876790   1.0497   72.28 -0.2641 -0.0889  0.1752  1185.1583  0.078825 -435.556536 -435.549540 -435.548596 -435.588325  25.734 -1419.466774 -1425.743119 -1432.261055 -1336.393995
25054    gdb_25055                C#Cc1cnc(=O)oc1       5.87731    1.053430    0.893310   5.0017   74.44 -0.2532 -0.0890  0.1642  1179.7963  0.076988 -435.501888 -435.494550 -435.493605 -435.534156  27.039 -1385.174662 -1391.236399 -1397.753707 -1302.402460
25055    gdb_25056              c1c(coc(=O)n1)C#N       5.82722    1.058090    0.895490   1.3102   67.91 -0.2874 -0.1102  0.1772  1150.3603  0.066675 -451.603499 -451.596516 -451.595572 -451.635613  24.961 -1300.332307 -1305.727630 -1311.652570 -1223.840843
25056    gdb_25057                C#Cc1coc(=O)cn1       5.84652    1.061050    0.898060   2.7107   75.57 -0.2461 -0.0918  0.1543  1175.5809  0.076959 -435.490798 -435.483559 -435.482615 -435.522739  26.949 -1378.215587 -1384.339447 -1390.857383 -1295.238189
25057    gdb_25058              c1c(=O)occ(n1)C#N       5.80421    1.066530    0.900970   1.7217   68.67 -0.2797 -0.1125  0.1672  1145.7152  0.066654 -451.592670 -451.585796 -451.584852 -451.624432  24.851 -1293.537012 -1299.000733 -1304.925673 -1216.824665
25058    gdb_25059               N=C1NC(CC#C)=CO1       3.77132    1.040770    0.860620   3.4255   74.18 -0.1956  0.0195  0.2152  1289.8419  0.112154 -416.795136 -416.786805 -416.785861 -416.828636  31.033 -1556.576863 -1564.681141 -1572.978065 -1454.469226
25059    gdb_25060               N=C1NC(CC#N)=CO1       3.91193    1.015040    0.856470   4.1438   69.53 -0.2099 -0.0003  0.2096  1273.3876  0.101700 -432.900555 -432.892536 -432.891591 -432.933973  29.078 -1474.124063 -1481.534944 -1489.238244 -1378.342344
25060    gdb_25061               N=C1NC=C(CC#C)O1       5.95245    0.906340    0.790370   2.9811   74.75 -0.1926  0.0290  0.2216  1362.9180  0.111695 -416.797410 -416.788819 -416.787875 -416.831216  31.346 -1558.003818 -1565.944944 -1574.241868 -1456.088199
25061    gdb_25062               N=C1NC=C(CC#N)O1       5.98515    0.909790    0.793590   0.5536   69.98 -0.2065  0.0118  0.2183  1329.2235  0.101433 -432.903710 -432.895525 -432.894581 -432.937288  29.224 -1476.103853 -1483.410568 -1491.114496 -1380.422536
25062    gdb_25063               N=C1OC=C(CC#C)O1       6.06477    0.915980    0.799670   3.4894   70.05 -0.2223  0.0157  0.2380  1336.0747  0.099712 -436.667271 -436.659270 -436.658326 -436.700413  29.414 -1488.611363 -1496.034167 -1503.738095 -1393.016642
25063    gdb_25064               N=C1OC=C(CC#N)O1       6.10865    0.917790    0.801850   0.1278   65.27 -0.2368 -0.0018  0.2350  1304.2839  0.089352 -452.772250 -452.764602 -452.763658 -452.805283  27.361 -1405.882459 -1412.637593 -1419.748525 -1316.596713
25064    gdb_25065             C#CCc1coc(=O)[nH]1       3.81963    1.037280    0.858690   4.8384   68.83 -0.2197  0.0136  0.2333  1269.4122  0.100424 -436.704022 -436.695949 -436.695005 -436.737413  29.625 -1511.672946 -1519.050569 -1526.754497 -1416.234475
25065    gdb_25066           c1c([nH]c(=O)o1)CC#N       3.96640    1.010960    0.854600   4.6599   64.20 -0.2352 -0.0064  0.2288  1253.0303  0.089981 -452.808933 -452.801177 -452.800233 -452.842223  27.677 -1428.901371 -1435.588735 -1442.699667 -1339.776896
25066    gdb_25067          C#CCc1c[nH]c(=O)[nH]1       3.70753    1.035340    0.852200   3.8334   73.14 -0.1951  0.0282  0.2233  1292.7052  0.112796 -416.833109 -416.824688 -416.823744 -416.866736  31.192 -1580.405262 -1588.453065 -1596.749989 -1478.377319
25067    gdb_25068             C#CCc1c[nH]c(=O)o1       6.03135    0.905800    0.791330   4.3123   69.06 -0.2171  0.0220  0.2391  1337.8360  0.100200 -436.706504 -436.698350 -436.697406 -436.739762  29.793 -1513.230423 -1520.557218 -1528.261146 -1417.708493
25068    gdb_25069        c1c([nH]c(=O)[nH]1)CC#N       3.85900    1.005340    0.849240   5.0743   68.52 -0.2100  0.0080  0.2180  1276.7138  0.102452 -432.939313 -432.931241 -432.930297 -432.972804  29.167 -1498.445056 -1505.822680 -1513.526608 -1402.709146
25069    gdb_25070           c1c(oc(=O)[nH]1)CC#N       6.06167    0.909570    0.794760   1.1310   64.32 -0.2321  0.0046  0.2367  1304.0130  0.089903 -452.812431 -452.804653 -452.803709 -452.845555  27.690 -1431.096398 -1437.769956 -1444.880888 -1341.867756
25070    gdb_25071                C#CCc1coc(=O)o1       6.13469    0.914320    0.799610   4.5261   64.80 -0.2461  0.0077  0.2538  1312.5766  0.087902 -456.575937 -456.568165 -456.567221 -456.608929  28.132 -1443.569394 -1450.247345 -1457.358277 -1354.618111
25071    gdb_25072              c1c(oc(=O)o1)CC#N       6.18304    0.915820    0.801610   1.9269   60.11 -0.2620 -0.0102  0.2518  1281.2432  0.077533 -472.680249 -472.672823 -472.671879 -472.713140  26.102 -1360.421942 -1366.427830 -1372.945766 -1277.784654
25072    gdb_25073              N=C1OC=C2C3CC3N12       3.42200    1.708140    1.277310   3.7125   73.06 -0.1945  0.0109  0.2054   950.4458  0.114433 -416.755807 -416.749233 -416.748289 -416.786747  26.448 -1531.897561 -1541.104373 -1549.401297 -1428.183501
25073    gdb_25074              O=C1NC=C2C3CC3N12       3.39490    1.687510    1.255110   4.0431   71.96 -0.1919  0.0196  0.2115   957.3972  0.115013 -416.793862 -416.787153 -416.786209 -416.824919  26.702 -1555.777416 -1564.899514 -1573.196438 -1452.136775
25074    gdb_25075              O=C1OC=C2C3CC3N12       3.50408    1.675950    1.255590   5.3745   67.87 -0.2147  0.0078  0.2225   942.1434  0.102545 -436.663729 -436.657322 -436.656378 -436.694671  25.261 -1486.388726 -1494.811779 -1502.515707 -1389.413485
25075    gdb_25076               N=C1OC=C2C=CCN12       3.40943    1.726910    1.154540   3.5815   77.30 -0.1851 -0.0296  0.1555   988.7133  0.115312 -416.837675 -416.830918 -416.829974 -416.868910  26.560 -1583.270468 -1592.362446 -1600.659370 -1479.741523
25076    gdb_25077         c1c2n(c(=O)[nH]1)CC=C2       3.35578    1.726530    1.148150   3.7448   76.55 -0.1837 -0.0208  0.1629   988.5539  0.115954 -416.876479 -416.869650 -416.868705 -416.907634  26.769 -1607.620327 -1616.667124 -1624.963421 -1504.041182
25077    gdb_25078            c1c2n(c(=O)o1)CC=C2       3.44064    1.725050    1.157280   5.1576   71.62 -0.2057 -0.0359  0.1698   968.9134  0.103625 -436.745990 -436.739512 -436.738568 -436.776944  25.195 -1538.008244 -1546.386744 -1554.090672 -1441.040533
25078    gdb_25079               N=C1OC=C2CC=CN12       3.43322    1.703450    1.146590   3.4223   76.65 -0.1844 -0.0043  0.1801   997.5917  0.115019 -416.834399 -416.827628 -416.826684 -416.865585  26.784 -1581.214748 -1590.297941 -1598.594865 -1477.655056
25079    gdb_25080         c1c2n(c(=O)[nH]1)C=CC2       3.37567    1.704870    1.140730   3.9248   74.57 -0.1863 -0.0013  0.1850   996.9510  0.115617 -416.872432 -416.865558 -416.864614 -416.903624  26.993 -1605.080798 -1614.099358 -1622.396282 -1501.524871
25080    gdb_25081            c1c2n(c(=O)o1)C=CC2       3.46298    1.704200    1.150230   5.0489   70.35 -0.2063 -0.0133  0.1930   976.8723  0.103299 -436.742331 -436.735825 -436.734881 -436.773304  25.402 -1535.712188 -1544.073118 -1551.777046 -1438.756400
25081    gdb_25082                N=C1OC=C2CCCN12       3.19512    1.630250    1.110420   3.9942   75.81 -0.1827  0.0322  0.2148  1058.5663  0.139174 -418.042354 -418.035057 -418.034113 -418.074300  28.263 -1711.365763 -1721.895991 -1731.378907 -1594.912015
25082    gdb_25083                N=C1OC=C2NCCN12       3.29531    1.655560    1.124840   4.4532   72.60 -0.1752  0.0536  0.2289  1026.8266  0.127765 -434.080435 -434.073205 -434.072261 -434.112188  27.962 -1586.657762 -1596.340853 -1605.230773 -1476.460279
25083    gdb_25084                N=C1OC=C2OCCN12       3.35250    1.667310    1.133700   3.0958   68.45 -0.1862  0.0522  0.2384  1004.4200  0.115120 -453.954078 -453.946991 -453.946047 -453.985872  26.830 -1519.638545 -1528.522818 -1536.819742 -1416.204354
25084    gdb_25085          c1c2n(c(=O)[nH]1)CCC2       3.14889    1.630300    1.104880   4.1506   74.51 -0.1835  0.0430  0.2264  1058.0227  0.139797 -418.080186 -418.072813 -418.071868 -418.112037  28.458 -1735.105683 -1745.588221 -1755.070509 -1618.592322
25085    gdb_25086          c1c2n(c(=O)[nH]1)CCO2       3.30201    1.660240    1.124750   2.9785   67.05 -0.1817  0.0646  0.2463  1006.0052  0.115409 -453.991706 -453.984329 -453.983385 -454.023801  27.310 -1543.250454 -1551.952749 -1560.249673 -1440.005143
25086    gdb_25087             c1c2n(c(=O)o1)CCC2       3.22369    1.628470    1.113500   5.5635   70.28 -0.2064  0.0249  0.2313  1037.9908  0.127492 -437.950977 -437.943970 -437.943026 -437.982618  26.880 -1666.296811 -1676.120465 -1685.010385 -1556.389237
25087    gdb_25088             c1c2n(c(=O)o1)CCN2       3.32430    1.652580    1.127620   6.0652   67.13 -0.1932  0.0451  0.2383  1006.6791  0.116069 -453.988584 -453.981639 -453.980695 -454.020072  26.575 -1541.291371 -1550.264750 -1558.561674 -1437.665162
25088    gdb_25089             c1c2n(c(=O)o1)CCO2       3.38268    1.661180    1.134150   4.9040   63.13 -0.2055  0.0415  0.2470   985.8409  0.103343 -473.861764 -473.854914 -473.853970 -473.893398  25.514 -1473.981618 -1482.126057 -1489.829985 -1377.184590
25089    gdb_25090              N=C1C=CC(=O)NC=N1       3.60975    1.341170    0.977860   2.1513   76.73 -0.2602 -0.0792  0.1810  1110.3213  0.104180 -432.916392 -432.909180 -432.908236 -432.949038  26.747 -1484.061923 -1491.979204 -1499.683132 -1387.795767
25090    gdb_25091              N=C1C=CC(=O)OC=N1       3.67461    1.357020    0.991040   0.8107   72.22 -0.2833 -0.0935  0.1899  1084.9661  0.090614 -452.782012 -452.774735 -452.773791 -452.815765  26.131 -1412.008202 -1418.996142 -1426.107074 -1323.174263
25091    gdb_25092              N=C1C=CNC(=O)C=N1       3.44352    1.372880    0.987230   2.7162   77.20 -0.2405 -0.0892  0.1513  1105.3273  0.103732 -432.902113 -432.894803 -432.893859 -432.935350  27.128 -1475.101722 -1482.957507 -1490.661435 -1379.206424
25092    gdb_25093              N=C1C=CNC(=O)N=C1       3.27009    1.421770    1.047980   2.7524   76.98 -0.2399 -0.0831  0.1568  1073.5613  0.103573 -432.901890 -432.894680 -432.893736 -432.934034  27.087 -1474.961787 -1482.880323 -1490.584251 -1378.380622
25093    gdb_25094              N=C1C=COC(=O)C=N1       3.38217    1.418700    1.032160   1.3362   71.63 -0.2623 -0.1011  0.1612  1062.9892  0.090280 -452.765089 -452.757845 -452.756901 -452.797890  26.369 -1401.388867 -1408.397515 -1415.508447 -1311.957539
25094    gdb_25095              N=C1C=COC(=O)N=C1       3.15313    1.505260    1.137380   2.7266   70.90 -0.2603 -0.0944  0.1659  1012.4689  0.090301 -452.767722 -452.760608 -452.759664 -452.799796  26.229 -1403.041098 -1410.131322 -1417.242254 -1313.153571
25095    gdb_25096              N=C1C=NC(=O)NC=N1       3.22269    1.498060    1.121960   3.7875   70.76 -0.2721 -0.0808  0.1913  1014.7686  0.091644 -448.962838 -448.955716 -448.954772 -448.995088  26.142 -1364.603034 -1371.687611 -1378.798543 -1274.465759
25096    gdb_25097              N=C1C=NC(=O)OC=N1       3.09526    1.584870    1.213510   2.8657   65.21 -0.2895 -0.0925  0.1971   960.0123  0.078464 -468.830586 -468.823574 -468.822630 -468.862696  25.326 -1293.884652 -1300.149702 -1306.667638 -1210.397090
25097    gdb_25098              N=C1N=CNC(=O)C=N1       3.19509    1.518730    1.152480   4.3436   69.40 -0.2611 -0.0878  0.1734   999.5648  0.091579 -448.957871 -448.950803 -448.949859 -448.989857  26.201 -1361.486197 -1368.604659 -1375.715591 -1271.183259
25098    gdb_25099              N=C1N=COC(=O)C=N1       3.16842    1.557460    1.191430   2.6869   64.61 -0.2785 -0.1003  0.1782   967.9636  0.078252 -468.823702 -468.816659 -468.815715 -468.855856  25.491 -1289.564880 -1295.810478 -1302.328414 -1206.104928
25099    gdb_25100              N=C1NC=CC(=O)N=C1       3.21406    1.434390    1.058890   4.1556   76.39 -0.2379 -0.0792  0.1587  1068.1205  0.103308 -432.896569 -432.889278 -432.888333 -432.928792  27.408 -1471.622812 -1479.490519 -1487.193820 -1375.091220
25100    gdb_25101              N=C1NC=NC(=N)C=N1       3.59159    1.408240    1.011600   2.2152   78.72 -0.2576 -0.0855  0.1721  1085.2252  0.104615 -429.066778 -429.059499 -429.058555 -429.100558  26.704 -1417.555381 -1425.429992 -1433.133920 -1321.640631
25101    gdb_25102              N=C1NC=NC(=N)N=C1       3.21611    1.505580    1.131140   3.9235   75.75 -0.2504 -0.0781  0.1724  1028.0980  0.104066 -429.060236 -429.053018 -429.052074 -429.092467  27.051 -1413.450217 -1421.363106 -1429.067034 -1316.563455
25102    gdb_25103              N=C1NC=NC(=O)C=N1       3.16538    1.519200    1.136810   3.3537   70.59 -0.2550 -0.0840  0.1710  1007.2636  0.091637 -448.957544 -448.950422 -448.949478 -448.989679  26.236 -1361.281002 -1368.365578 -1375.476510 -1271.071563
25103    gdb_25104              N=C1NC=NC(=O)N=C1       3.10064    1.564810    1.192890   4.7205   69.14 -0.2632 -0.0826  0.1806   982.4026  0.091772 -448.958868 -448.951821 -448.950876 -448.990738  26.137 -1362.111823 -1369.243463 -1376.353768 -1271.736095
25104    gdb_25105              N=C1OC=CC(=N)C=N1       3.21739    1.474320    1.099870   1.9895   76.86 -0.2512 -0.0876  0.1637  1047.7073  0.102510 -432.866654 -432.859391 -432.858447 -432.898963  27.174 -1452.850880 -1460.736158 -1468.440086 -1356.373254
25105    gdb_25106              N=C1OC=CC(=N)N=C1       3.51044    1.390900    0.996190   2.3198   78.38 -0.2547 -0.0894  0.1653  1100.3728  0.102954 -432.869389 -432.862057 -432.861112 -432.902395  27.022 -1454.567117 -1462.409097 -1470.112397 -1358.526865
25106    gdb_25107              N=C1OC=CC(=O)C=C1       3.53518    1.326050    0.964330   2.3282   76.86 -0.2600 -0.0867  0.1733  1124.5913  0.102373 -436.714806 -436.707489 -436.706545 -436.747313  27.168 -1518.440003 -1526.292023 -1533.995951 -1422.446814
25107    gdb_25108              N=C1OC=CC(=O)C=N1       3.18897    1.483970    1.114230   3.4257   70.67 -0.2582 -0.0989  0.1593  1021.9752  0.089876 -452.758169 -452.750989 -452.750045 -452.790367  26.522 -1397.046505 -1404.095313 -1411.206245 -1307.236789
25108    gdb_25109              N=C1OC=CC(=O)N=C1       3.17989    1.476460    1.096090   4.1961   70.44 -0.2666 -0.0878  0.1787  1032.2113  0.089842 -452.760570 -452.753297 -452.752353 -452.793080  26.595 -1398.553154 -1405.543604 -1412.654536 -1308.939221
25109    gdb_25110              N=C1OC=NC(=N)C=C1       3.65941    1.359790    0.991400   1.8543   78.70 -0.2716 -0.0778  0.1938  1104.3975  0.103130 -432.884683 -432.877373 -432.876429 -432.917501  26.926 -1464.164240 -1472.020025 -1479.723953 -1368.006016
25110    gdb_25111              N=C1OC=NC(=N)C=N1       3.22854    1.526500    1.145470   3.0566   71.67 -0.2733 -0.0871  0.1862  1005.4637  0.090673 -448.929300 -448.922104 -448.921160 -448.961912  26.263 -1343.557637 -1350.595778 -1357.706710 -1253.647520
25111    gdb_25112              N=C1OC=NC(=N)N=C1       3.26918    1.522900    1.147100   3.9540   71.06 -0.2705 -0.0868  0.1837  1003.8699  0.090631 -448.927229 -448.920028 -448.919083 -448.959725  26.303 -1342.258066 -1349.293070 -1356.403374 -1252.275158
25112    gdb_25113              N=C1OC=NC(=O)C=C1       3.42019    1.416840    1.057120   2.7903   70.90 -0.2725 -0.0868  0.1856  1050.0360  0.090196 -452.774839 -452.767597 -452.766653 -452.807361  26.377 -1407.507080 -1414.516983 -1421.627915 -1317.900677
25113    gdb_25114              N=C1OC=NC(=O)C=N1       2.99041    1.617940    1.251070   3.0991   64.40 -0.2687 -0.0933  0.1754   946.4545  0.078093 -468.820119 -468.813083 -468.812139 -468.852170  25.546 -1287.316516 -1293.566505 -1300.084441 -1203.791930
25114    gdb_25115              N=C1OC=NC(=O)N=C1       3.10240    1.598210    1.226510   4.2937   64.17 -0.2783 -0.0916  0.1867   952.9695  0.078312 -468.825334 -468.818297 -468.817352 -468.857465  25.424 -1290.588975 -1296.838337 -1303.355646 -1207.114590
25115    gdb_25116             c1cc(=O)[nH]ccc1=O       3.49930    1.305460    0.950760   2.6941   75.68 -0.2507 -0.0832  0.1675  1131.4368  0.103606 -436.751414 -436.744241 -436.743297 -436.783511  26.961 -1541.411853 -1549.354234 -1557.058162 -1445.161385
25116    gdb_25117             c1c[nH]c(=O)ncc1=O       3.28788    1.418380    1.048330   4.2437   71.09 -0.2547 -0.0931  0.1616  1053.8447  0.091047 -452.794511 -452.787395 -452.786451 -452.826582  26.343 -1419.851437 -1426.940406 -1434.051338 -1329.962027
25117    gdb_25118             c1c[nH]c(=O)cnc1=O       3.21391    1.440340    1.069760   4.6406   70.05 -0.2568 -0.0872  0.1696  1043.1689  0.090909 -452.795179 -452.788038 -452.787094 -452.827207  26.502 -1420.270613 -1427.343894 -1434.454826 -1330.354221
25118    gdb_25119             c1cc(=O)nc[nH]c1=O       3.39399    1.396200    1.039490   2.8656   69.44 -0.2672 -0.0846  0.1827  1056.4855  0.091313 -452.807409 -452.800311 -452.799367 -452.839539  26.135 -1427.945048 -1435.045312 -1442.156244 -1338.092661
25119    gdb_25120           c1c(=O)nc[nH]c(=O)n1       3.10150    1.546400    1.179290   3.9194   64.36 -0.2655 -0.0876  0.1779   972.1898  0.079060 -468.854330 -468.847341 -468.846397 -468.886263  25.407 -1308.784226 -1315.063709 -1321.581645 -1225.185595
25120    gdb_25121           c1c(=O)[nH]cnc(=O)n1       3.12852    1.563470    1.198550   4.4632   63.36 -0.2738 -0.0941  0.1798   961.0496  0.079338 -468.856612 -468.849717 -468.848773 -468.888305  25.248 -1310.216202 -1316.554670 -1323.072606 -1226.466968
25121    gdb_25122                c1cc(=O)occc1=O       3.55612    1.321780    0.963610   0.6416   70.72 -0.2690 -0.1001  0.1688  1105.4175  0.089932 -456.612535 -456.605300 -456.604356 -456.645150  26.351 -1466.534969 -1473.549892 -1480.660824 -1377.347114
25122    gdb_25123                c1coc(=O)ncc1=O       3.15284    1.508500    1.145170   2.9199   65.09 -0.2702 -0.1060  0.1641   990.0381  0.077715 -472.659444 -472.652424 -472.651480 -472.691410  25.539 -1347.366617 -1353.627274 -1360.145210 -1264.148883
25123    gdb_25124                c1coc(=O)cnc1=O       3.14856    1.491970    1.119500   3.2466   64.63 -0.2765 -0.1005  0.1760  1003.2802  0.077483 -472.657364 -472.650256 -472.649312 -472.689519  25.759 -1346.061398 -1352.266835 -1358.784771 -1262.962264
25124    gdb_25125                c1cc(=O)ocnc1=O       3.31922    1.445370    1.091760   2.4313   64.43 -0.2812 -0.0969  0.1843  1014.7955  0.077780 -472.672634 -472.665533 -472.664589 -472.704899  25.563 -1355.643461 -1361.853290 -1368.371226 -1272.613352
25125    gdb_25126              c1c(=O)ncoc(=O)n1       2.99432    1.634560    1.272290   3.0309   59.11 -0.2809 -0.1018  0.1791   920.9167  0.065945 -488.721226 -488.714353 -488.713409 -488.753065  24.566 -1237.531207 -1242.994928 -1248.919868 -1160.611153
25126    gdb_25127              c1c(=O)ocnc(=O)n1       3.08327    1.610710    1.247160   3.2332   58.59 -0.2882 -0.1074  0.1808   927.8642  0.065975 -488.721450 -488.714572 -488.713627 -488.753298  24.583 -1237.671769 -1243.132352 -1249.056664 -1160.757363
25127    gdb_25128              N=C1NC=NC(=C1)C#C       3.69539    1.233240    0.924660   2.7818   84.67 -0.2198 -0.0579  0.1619  1178.4892  0.102637 -395.736411 -395.728965 -395.728021 -395.768359  28.600 -1507.798078 -1515.569149 -1523.273077 -1411.349945
25128    gdb_25129              N=C1NC=NC(=C1)C#N       3.68201    1.240470    0.927870   6.4018   77.29 -0.2431 -0.0811  0.1620  1149.7504  0.092376 -411.839341 -411.832269 -411.831325 -411.871105  26.468 -1423.783408 -1430.899988 -1438.010920 -1333.597187
25129    gdb_25130              N=C1NC=NC(=N1)C#C       3.73384    1.299550    0.964030   2.3025   78.87 -0.2382 -0.0765  0.1617  1124.6446  0.091195 -411.794450 -411.787148 -411.786203 -411.826453  27.324 -1395.613901 -1402.586154 -1409.696458 -1305.577655
25130    gdb_25131              N=C1NC=NC(=N1)C#N       3.72377    1.305310    0.966510   5.3031   71.72 -0.2609 -0.1014  0.1595  1097.9367  0.080772 -427.894814 -427.887869 -427.886925 -427.926620  25.317 -1309.989043 -1316.296136 -1322.814072 -1226.206552
25131    gdb_25132              N=C1OC=CC(=C1)C#C       3.71475    1.205880    0.910360   3.0965   85.48 -0.2175 -0.0676  0.1499  1192.2889  0.101194 -399.549529 -399.542002 -399.541058 -399.581615  28.838 -1551.403051 -1559.123922 -1566.827850 -1455.401704
25132    gdb_25133              N=C1OC=CC(=C1)C#N       3.69483    1.213130    0.913270   3.9577   78.28 -0.2397 -0.0911  0.1485  1163.3038  0.090908 -415.651873 -415.644715 -415.643771 -415.683786  26.709 -1467.020661 -1474.083902 -1481.194834 -1377.288129
25133    gdb_25134              N=C1OC=CC(=N1)C#C       3.71452    1.270370    0.946620   4.8129   80.68 -0.2374 -0.0858  0.1516  1142.2403  0.089099 -415.595536 -415.588074 -415.587130 -415.627906  27.858 -1431.668686 -1438.541165 -1445.652097 -1342.222926
25134    gdb_25135              N=C1OC=CC(=N1)C#N       3.69991    1.276220    0.948910   5.7843   73.59 -0.2595 -0.1108  0.1487  1115.2227  0.078612 -431.695054 -431.687929 -431.686984 -431.727266  25.904 -1345.512955 -1351.707724 -1358.225033 -1262.345423
25135    gdb_25136              N=C1OC=NC(=C1)C#C       3.86538    1.226490    0.931060   1.2125   80.84 -0.2381 -0.0763  0.1618  1156.7201  0.089559 -415.606069 -415.598701 -415.597757 -415.638097  27.687 -1438.278238 -1445.209703 -1452.320635 -1348.617870
25136    gdb_25137              N=C1OC=NC(=C1)C#N       3.84633    1.233730    0.934110   4.0447   73.36 -0.2648 -0.1004  0.1644  1128.3476  0.079201 -431.707055 -431.700046 -431.699101 -431.738900  25.623 -1353.043691 -1359.311251 -1365.828559 -1269.645862
25137    gdb_25138              N=C1OC=NC(=N1)C#C       3.86079    1.293690    0.969000   2.9938   75.71 -0.2621 -0.0948  0.1673  1106.8417  0.077534 -431.654926 -431.647622 -431.646678 -431.687184  26.724 -1320.332274 -1326.414719 -1332.932655 -1237.193607
25138    gdb_25139              N=C1OC=NC(=N1)C#N       3.84633    1.299800    0.971500   5.3360   68.37 -0.2883 -0.1208  0.1675  1080.3558  0.067034 -447.752849 -447.745889 -447.744945 -447.784905  24.789 -1233.175667 -1238.584794 -1244.509734 -1156.287616
25139    gdb_25140             C#Cc1cc[nH]c(=O)c1       3.62035    1.207230    0.905340   3.9501   82.79 -0.2215 -0.0600  0.1615  1191.8306  0.102310 -399.589970 -399.582571 -399.581627 -399.621861  28.566 -1576.780142 -1584.581334 -1592.285262 -1480.656431
25140    gdb_25141             c1c[nH]c(=O)cc1C#N       3.60994    1.213360    0.908130   5.0010   75.89 -0.2422 -0.0835  0.1587  1163.0881  0.092058 -415.692885 -415.685860 -415.684916 -415.724596  26.425 -1492.756060 -1499.902760 -1507.013692 -1402.896771
25141    gdb_25142             C#Cc1cc[nH]c(=O)n1       3.63078    1.273720    0.942930   5.7235   78.25 -0.2422 -0.0767  0.1656  1140.6427  0.090411 -415.637932 -415.630635 -415.629690 -415.669921  27.489 -1458.272558 -1465.248575 -1472.358880 -1368.587716
25142    gdb_25143             C#Cc1cc(=O)[nH]cn1       3.76199    1.228360    0.926000   2.1413   78.02 -0.2454 -0.0684  0.1770  1155.7501  0.090699 -415.643542 -415.636312 -415.635368 -415.675373  27.334 -1461.792883 -1468.810944 -1475.921876 -1372.008895
25143    gdb_25144             c1c(nc[nH]c1=O)C#N       3.75424    1.233960    0.928710   4.6854   70.89 -0.2709 -0.0925  0.1784  1127.8807  0.080364 -431.745095 -431.738228 -431.737283 -431.776740  25.261 -1376.914133 -1383.270799 -1389.788108 -1293.390803
25144    gdb_25145             C#Cc1nc[nH]c(=O)n1       3.76886    1.297400    0.965150   4.0510   73.07 -0.2695 -0.0854  0.1841  1104.9870  0.078793 -431.694437 -431.687290 -431.686346 -431.726371  26.320 -1345.125782 -1351.306746 -1357.824682 -1261.783802
25145    gdb_25146           c1[nH]c(=O)nc(n1)C#N       3.76508    1.301650    0.967250   6.4671   65.98 -0.2955 -0.1110  0.1844  1078.9762  0.068357 -447.793497 -447.786705 -447.785761 -447.825226  24.337 -1258.682653 -1264.197202 -1270.122142 -1181.589407
25146    gdb_25147                C#Cc1ccoc(=O)c1       3.73201    1.206720    0.911870   4.5168   78.81 -0.2414 -0.0798  0.1616  1170.2114  0.089074 -419.453073 -419.445728 -419.444784 -419.485043  27.773 -1503.146981 -1510.093506 -1517.204438 -1413.810407
25147    gdb_25148                c1coc(=O)cc1C#N       3.71760    1.212840    0.914490   3.1537   71.87 -0.2642 -0.1043  0.1599  1141.9292  0.078713 -435.553802 -435.546807 -435.545863 -435.585607  25.725 -1417.751164 -1424.028137 -1430.546072 -1334.688425
25148    gdb_25149                C#Cc1ccoc(=O)n1       3.72832    1.273430    0.949220   5.7875   74.32 -0.2663 -0.0973  0.1690  1120.1502  0.076950 -435.500617 -435.493303 -435.492359 -435.532874  26.874 -1384.377098 -1390.453895 -1396.971831 -1301.597993
25149    gdb_25150                c1coc(=O)nc1C#N       3.72190    1.277610    0.951120   5.3031   67.39 -0.2890 -0.1233  0.1658  1093.8797  0.066423 -451.598590 -451.591602 -451.590657 -451.630697  24.968 -1297.251866 -1302.644051 -1308.568363 -1220.756009
25150    gdb_25151                C#Cc1cc(=O)ocn1       3.87957    1.227990    0.932750   2.7662   74.22 -0.2632 -0.0893  0.1739  1134.6109  0.077392 -435.508698 -435.501489 -435.500545 -435.540633  26.676 -1389.447998 -1395.590684 -1402.108620 -1306.466835
25151    gdb_25152                c1c(ncoc1=O)C#N       3.86758    1.233890    0.935450   2.1412   67.01 -0.2927 -0.1146  0.1782  1107.0389  0.066966 -451.607868 -451.601005 -451.600060 -451.639627  24.683 -1303.073894 -1308.544518 -1314.468830 -1226.359664
25152    gdb_25153                C#Cc1ncoc(=O)n1       3.87318    1.297300    0.971800   3.7798   69.35 -0.2922 -0.1073  0.1849  1084.7851  0.065340 -451.558914 -451.551735 -451.550791 -451.591096  25.791 -1272.354819 -1277.627149 -1283.552089 -1195.906025
25153    gdb_25154              c1nc(nc(=O)o1)C#N       3.86644    1.301770    0.973880   4.0367   62.22 -0.3208 -0.1344  0.1863  1059.1245  0.054808 -467.655025 -467.648180 -467.647236 -467.687013  23.900 -1184.061165 -1188.653903 -1193.985847 -1113.868008
25154    gdb_25155                N=C1OC=CN1C1CC1       3.25412    1.342870    1.029210   3.1072   76.15 -0.1862  0.0263  0.2125  1150.2954  0.136787 -418.006745 -417.998833 -417.997888 -418.040385  30.049 -1689.020795 -1699.165105 -1708.647394 -1573.630047
25155    gdb_25156          c1cn(c(=O)[nH]1)C2CC2       3.45784    1.413650    1.090810   3.3850   74.05 -0.1889  0.0422  0.2310  1096.4714  0.137790 -418.045347 -418.037530 -418.036586 -418.078022  30.096 -1713.243897 -1723.447821 -1732.930737 -1597.247603
25156    gdb_25157               c1coc(=O)n1C2CC2       3.52979    1.412430    1.097160   4.3987   69.94 -0.2103  0.0235  0.2337  1077.6208  0.125383 -437.916212 -437.908706 -437.907762 -437.948866  28.509 -1644.481461 -1653.991987 -1662.881907 -1535.209554
25157    gdb_25158                 N=C1OC=CN1CC#C       3.38594    1.221000    0.935160   2.8908   73.81 -0.1945  0.0267  0.2212  1191.2232  0.112050 -416.785685 -416.777405 -416.776461 -416.819695  30.365 -1550.646275 -1558.782557 -1567.079481 -1448.858668
25158    gdb_25159                 N=C1OC=CN1CC#N       3.24739    1.238710    0.970290   3.5020   68.83 -0.2111  0.0094  0.2205  1148.7748  0.101694 -432.890739 -432.882837 -432.881893 -432.924632  28.321 -1467.964434 -1475.448734 -1483.152662 -1372.480782
25159    gdb_25160               C#CCn1cc[nH]c1=O       3.20228    1.238610    0.961180   3.4481   72.46 -0.1966  0.0327  0.2293  1178.4058  0.112768 -416.824217 -416.815914 -416.814970 -416.857917  30.553 -1574.825452 -1582.947301 -1591.244225 -1472.843317
25160    gdb_25161           c1cn(c(=O)[nH]1)CC#N       3.17839    1.248460    0.975470   4.5482   67.62 -0.2124  0.0127  0.2251  1144.9662  0.102437 -432.929823 -432.921914 -432.920970 -432.963249  28.467 -1492.489996 -1499.969903 -1507.673831 -1396.713297
25161    gdb_25162                  C#CCn1ccoc1=O       3.30236    1.231930    0.963610   4.4112   68.37 -0.2201  0.0177  0.2379  1160.1279  0.100409 -436.694479 -436.686505 -436.685561 -436.728066  28.940 -1505.684628 -1513.124374 -1520.828302 -1410.369148
25162    gdb_25163                c1coc(=O)n1CC#N       3.27680    1.240200    0.977130   3.8754   63.60 -0.2369  0.0006  0.2374  1127.7174  0.090018 -452.798536 -452.790935 -452.789991 -452.831862  26.913 -1422.377160 -1429.161788 -1436.272720 -1333.275275
25163    gdb_25164                N=C1NC=CN=C1C#N       3.09993    1.559930    1.037730   6.2008   78.80 -0.2292 -0.0943  0.1349  1046.2757  0.092266 -411.831124 -411.824056 -411.823112 -411.862899  26.502 -1418.627167 -1425.746256 -1432.857188 -1328.447848
25164    gdb_25165                N=C1NC=NC=C1C#C       3.06865    1.521190    1.017030   3.1064   83.69 -0.2149 -0.0569  0.1581  1083.9350  0.102859 -395.736667 -395.729217 -395.728273 -395.768587  28.538 -1507.958720 -1515.727282 -1523.431210 -1411.493017
25165    gdb_25166                N=C1NC=NC=C1C#N       3.05795    1.535580    1.022250   7.0078   76.35 -0.2418 -0.0799  0.1619  1056.8908  0.092653 -411.841117 -411.834046 -411.833102 -411.872858  26.353 -1424.897864 -1432.015071 -1439.126003 -1334.697210
25166    gdb_25167                N=C1OC=CC=C1C#C       3.11773    1.503770    1.014470   3.2411   85.01 -0.2123 -0.0635  0.1489  1090.0022  0.101222 -399.547947 -399.540426 -399.539482 -399.580019  28.813 -1550.410332 -1558.134967 -1565.838895 -1454.400200
25167    gdb_25168                N=C1OC=CC=C1C#N       3.10468    1.517650    1.019360   6.6101   77.70 -0.2382 -0.0866  0.1515  1063.0361  0.091003 -415.652093 -415.644946 -415.644002 -415.683992  26.649 -1467.158713 -1474.228857 -1481.339789 -1377.417396
25168    gdb_25169                N=C1OC=CN=C1C#C       3.16237    1.551740    1.040950   2.2190   81.29 -0.2295 -0.0833  0.1462  1053.5623  0.089208 -415.588240 -415.580844 -415.579900 -415.620356  27.821 -1427.090380 -1434.004275 -1441.115207 -1337.485233
25169    gdb_25170                N=C1OC=CN=C1C#N       3.15664    1.562790    1.045290   6.3574   74.17 -0.2553 -0.1086  0.1467  1028.1341  0.078782 -431.689218 -431.682168 -431.681224 -431.721147  25.823 -1341.850813 -1348.092645 -1354.610581 -1258.505695
25170    gdb_25171                N=C1OC=NC=C1C#C       3.13338    1.526320    1.026360   1.2293   79.25 -0.2331 -0.0741  0.1590  1062.1463  0.089723 -415.605376 -415.597993 -415.597048 -415.637389  27.684 -1437.843375 -1444.765426 -1451.875731 -1348.173594
25171    gdb_25172                N=C1OC=NC=C1C#N       3.12140    1.539960    1.031210   5.1069   72.03 -0.2629 -0.0980  0.1650  1035.6353  0.079424 -431.707949 -431.700924 -431.699979 -431.739794  25.582 -1353.604684 -1359.862204 -1366.379512 -1270.206855
25172    gdb_25173               C#Cc1ccc[nH]c1=O       3.08113    1.501380    1.009480   4.1825   84.07 -0.2130 -0.0559  0.1571  1092.7461  0.102373 -399.590536 -399.583131 -399.582187 -399.622399  28.537 -1577.135312 -1584.932739 -1592.636667 -1480.994031
25173    gdb_25174           c1cc(c(=O)[nH]c1)C#N       3.06448    1.516290    1.014380   7.7947   76.60 -0.2405 -0.0792  0.1613  1065.7602  0.092264 -415.695366 -415.688366 -415.687422 -415.727029  26.269 -1494.312910 -1501.475297 -1508.586229 -1404.423500
25174    gdb_25175             C#Cc1c(=O)[nH]ccn1       3.12362    1.550310    1.036080   3.6347   81.02 -0.2267 -0.0756  0.1511  1056.0687  0.090316 -415.629720 -415.622445 -415.621501 -415.661562  27.582 -1453.119454 -1460.109277 -1467.220208 -1363.342369
25175    gdb_25176               C#Cc1cnc[nH]c1=O       3.09565    1.524270    1.021360   2.3087   78.35 -0.2341 -0.0660  0.1681  1064.6733  0.090879 -415.644929 -415.637675 -415.636731 -415.676744  27.328 -1462.663238 -1469.666239 -1476.777171 -1372.869210
25176    gdb_25177           c1c(c(=O)[nH]cn1)C#N       3.07983    1.538920    1.026170   6.2637   71.01 -0.2669 -0.0901  0.1769  1038.2004  0.080671 -431.748153 -431.741281 -431.740337 -431.779779  25.142 -1378.833056 -1385.186584 -1391.704520 -1295.297803
25177    gdb_25178                  C#Cc1cccoc1=O       3.15478    1.507780    1.020190   4.3018   79.80 -0.2308 -0.0742  0.1567  1070.3793  0.089058 -419.452554 -419.445199 -419.444254 -419.484505  27.802 -1502.821304 -1509.761554 -1516.871858 -1413.472808
25178    gdb_25179              c1cc(c(=O)oc1)C#N       3.13558    1.522020    1.024650   6.9090   72.47 -0.2613 -0.0984  0.1629  1044.0534  0.078862 -435.555494 -435.548522 -435.547578 -435.587255  25.621 -1418.812909 -1425.104314 -1431.622250 -1335.722560
25179    gdb_25180                C#Cc1c(=O)occn1       3.19616    1.557570    1.047230   2.5501   76.64 -0.2474 -0.0960  0.1514  1033.8540  0.077038 -435.490581 -435.483358 -435.482414 -435.522537  26.818 -1378.079417 -1384.213318 -1390.731254 -1295.111433
25180    gdb_25181              c1coc(=O)c(n1)C#N       3.18193    1.568870    1.050780   6.1850   69.39 -0.2778 -0.1226  0.1552  1009.3670  0.066639 -451.590161 -451.583295 -451.582351 -451.621914  24.798 -1291.962592 -1297.431333 -1303.356273 -1215.244597
25181    gdb_25182                  C#Cc1cncoc1=O       3.17008    1.529140    1.031550   2.1913   74.09 -0.2510 -0.0855  0.1655  1043.1626  0.077510 -435.508771 -435.501533 -435.500589 -435.540695  26.723 -1389.493806 -1395.618294 -1402.136230 -1306.505741
25182    gdb_25183              c1c(c(=O)ocn1)C#N       3.15223    1.543080    1.035960   4.8398   66.89 -0.2874 -0.1105  0.1769  1017.2989  0.067230 -451.609974 -451.603103 -451.602159 -451.641714  24.609 -1304.395428 -1309.861032 -1315.785972 -1227.669275
25183    gdb_25184                N=C1C=CC=CNC1=O       2.61617    1.729340    1.041130   5.0368   83.59 -0.2196 -0.0629  0.1567  1073.7136  0.115830 -416.849252 -416.841915 -416.840971 -416.882384  27.700 -1590.535140 -1599.263162 -1607.560086 -1488.196579
25184    gdb_25185                N=C1C=CC=COC1=O       2.63464    1.779740    1.062200   3.9604   77.69 -0.2387 -0.0772  0.1615  1042.9237  0.102640 -436.718960 -436.711713 -436.710769 -436.751535  26.930 -1521.046675 -1528.942621 -1536.646549 -1425.096157
25185    gdb_25186                N=C1C=CN=CNC1=O       2.69063    1.735850    1.072590   2.9121   77.10 -0.2443 -0.0714  0.1729  1035.7608  0.103891 -432.903127 -432.895877 -432.894933 -432.935951  26.763 -1475.738016 -1483.631451 -1491.335379 -1379.583557
25186    gdb_25187                N=C1C=CN=COC1=O       2.72534    1.782630    1.084950   1.9770   72.04 -0.2619 -0.0880  0.1739  1009.2293  0.090608 -452.774391 -452.767153 -452.766209 -452.807538  26.089 -1407.225956 -1414.238369 -1421.349301 -1318.011746
25187    gdb_25188                N=C1C=NC=CNC1=O       2.60192    1.786980    1.111410   3.3339   77.90 -0.2322 -0.0793  0.1529  1019.0302  0.103341 -432.891883 -432.884617 -432.883673 -432.924304  27.091 -1468.682304 -1476.565700 -1484.269628 -1372.274959
25188    gdb_25189                N=C1C=NC=COC1=O       2.54180    1.851720    1.217010   3.2711   70.31 -0.2551 -0.0893  0.1658   964.3716  0.089785 -452.754441 -452.747167 -452.746223 -452.786817  26.495 -1394.707151 -1401.696974 -1408.807906 -1305.009132
25189    gdb_25190                N=C1N=CC=CNC1=O       2.50754    1.855330    1.212460   5.5979   74.75 -0.2441 -0.0671  0.1769   982.3186  0.103491 -432.904768 -432.897531 -432.896587 -432.936789  27.112 -1476.767758 -1484.669351 -1492.373279 -1380.109409
25190    gdb_25191                N=C1N=CC=COC1=O       2.44945    1.918760    1.298610   5.2099   69.21 -0.2658 -0.0793  0.1865   940.4164  0.090156 -452.769237 -452.762047 -452.761103 -452.801304  26.326 -1403.991774 -1411.034308 -1418.145240 -1314.099855
25191    gdb_25192                N=C1N=CN=CNC1=O       2.59958    1.864250    1.235750   3.9264   69.25 -0.2653 -0.0738  0.1915   950.0678  0.091824 -448.962811 -448.955708 -448.954764 -448.994738  26.071 -1364.586091 -1371.682591 -1378.793523 -1274.246131
25192    gdb_25193                N=C1N=CN=COC1=O       2.54160    1.928900    1.326940   3.3770   64.20 -0.2812 -0.0856  0.1955   907.9168  0.078492 -468.829915 -468.822849 -468.821905 -468.861890  25.389 -1293.463594 -1299.694758 -1306.212694 -1209.891318
25193    gdb_25194                N=C1NC=CC=CC1=O       2.60385    1.726200    1.038040   6.2032   83.87 -0.2196 -0.0696  0.1501  1076.3548  0.115398 -416.837424 -416.830017 -416.829072 -416.870254  28.045 -1583.112963 -1591.797060 -1600.093357 -1480.584895
25194    gdb_25195                N=C1NC=CC=NC1=N       2.61498    1.819040    1.085160   4.0367   83.34 -0.2284 -0.0688  0.1596  1042.9207  0.116598 -413.011097 -413.003792 -413.002848 -413.044465  27.510 -1531.219224 -1539.966699 -1548.263623 -1428.668566
25195    gdb_25196                N=C1NC=CC=NC1=O       2.58784    1.831420    1.150920   5.2500   76.34 -0.2378 -0.0756  0.1622  1001.8364  0.103734 -432.903407 -432.896146 -432.895202 -432.935807  27.024 -1475.913718 -1483.800251 -1491.504179 -1379.493195
25196    gdb_25197                N=C1NC=CN=CC1=O       2.66588    1.772340    1.064580   3.6902   80.51 -0.2303 -0.0969  0.1334  1036.3811  0.103828 -432.891376 -432.884249 -432.883305 -432.923418  26.847 -1468.364157 -1476.334777 -1484.038705 -1371.718986
25197    gdb_25198                N=C1NC=NC=CC1=N       2.64022    1.734690    1.093200   2.9527   81.86 -0.2313 -0.0615  0.1698  1047.1519  0.115873 -412.997707 -412.990282 -412.989337 -413.030421  27.892 -1522.816878 -1531.489053 -1539.785349 -1419.855829
25198    gdb_25199                N=C1NC=NC=CC1=O       2.69756    1.725950    1.052520   4.7128   77.68 -0.2469 -0.0792  0.1677  1045.4491  0.103559 -432.891720 -432.884386 -432.883442 -432.924782  27.011 -1468.580020 -1476.420745 -1484.124673 -1372.574909
25199    gdb_25200                N=C1NC=NC=NC1=N       2.67818    1.836180    1.149650   2.3216   75.64 -0.2581 -0.0726  0.1855   993.6474  0.104735 -429.070107 -429.062920 -429.061976 -429.102387  26.647 -1419.644359 -1427.576700 -1435.280628 -1322.788344
25200    gdb_25201                N=C1NC=NC=NC1=O       2.67503    1.840680    1.185250   3.9465   69.95 -0.2616 -0.0823  0.1793   965.1796  0.092067 -448.961913 -448.954787 -448.953843 -448.994039  25.992 -1364.022588 -1371.104655 -1378.215587 -1273.807502
25201    gdb_25202                N=C1OC=CC=CC1=N       2.60537    1.778700    1.057050   3.7784   82.74 -0.2282 -0.0675  0.1608  1063.0036  0.114940 -416.819065 -416.811665 -416.810720 -416.851922  27.826 -1571.592525 -1580.281015 -1588.577312 -1469.081400
25202    gdb_25203                N=C1OC=CC=CC1=O       2.50343    1.812340    1.123910   5.1246   76.67 -0.2381 -0.0829  0.1552  1022.1082  0.101736 -436.704017 -436.696568 -436.695624 -436.736845  27.430 -1511.669809 -1519.438997 -1527.142925 -1415.878050
25203    gdb_25204                N=C1OC=CC=NC1=N       2.37582    1.936980    1.308230   4.7745   74.23 -0.2516 -0.0720  0.1796   956.8397  0.102531 -432.869292 -432.861983 -432.861039 -432.901496  27.124 -1454.506249 -1462.362661 -1470.066589 -1357.962734
25204    gdb_25205                N=C1OC=CC=NC1=O       2.39598    1.934220    1.321440   5.6508   68.99 -0.2602 -0.0815  0.1787   937.2074  0.089995 -452.761699 -452.754456 -452.753512 -452.793860  26.429 -1399.261611 -1406.270887 -1413.381819 -1309.428678
25205    gdb_25206                N=C1OC=CN=CC1=N       2.50095    1.852930    1.211100   2.2819   75.27 -0.2416 -0.0788  0.1628   985.1838  0.101991 -432.853948 -432.846483 -432.845539 -432.886710  27.409 -1444.877751 -1452.636272 -1460.340200 -1348.684386
25206    gdb_25207                N=C1OC=CN=CC1=O       2.57343    1.834460    1.121370   3.6841   72.59 -0.2519 -0.1037  0.1482   999.3242  0.089340 -452.742103 -452.734627 -452.733683 -452.775846  26.738 -1386.964945 -1393.828011 -1400.938943 -1298.124731
25207    gdb_25208                N=C1OC=NC=CC1=N       2.69892    1.779110    1.072270   2.3352   77.23 -0.2513 -0.0776  0.1737  1032.3737  0.103047 -432.875739 -432.868391 -432.867447 -432.908897  26.908 -1458.551799 -1466.383739 -1474.087667 -1362.606928
25208    gdb_25209                N=C1OC=NC=CC1=O       2.59976    1.803170    1.132580   3.4180   71.60 -0.2603 -0.0918  0.1686   995.9045  0.089828 -452.760130 -452.752731 -452.751787 -452.793101  26.560 -1398.277050 -1405.188434 -1412.299366 -1308.952399
25209    gdb_25210                N=C1OC=NC=NC1=N       2.48354    1.936550    1.328060   3.2554   69.12 -0.2712 -0.0780  0.1932   926.4909  0.090814 -448.929974 -448.922772 -448.921827 -448.962103  26.216 -1343.980578 -1351.014954 -1358.125259 -1253.767375
25210    gdb_25211                N=C1OC=NC=NC1=O       2.49783    1.935140    1.338830   4.4911   64.04 -0.2730 -0.0884  0.1847   908.0393  0.078276 -468.821933 -468.814797 -468.813853 -468.854030  25.516 -1288.454817 -1294.642056 -1301.159992 -1204.959097
25211    gdb_25212           c1cc[nH]c(=O)c(=O)c1       2.60966    1.737680    1.043110   6.1444   78.24 -0.2336 -0.0780  0.1556  1055.3117  0.103377 -436.743530 -436.736317 -436.735373 -436.775918  26.987 -1536.464572 -1544.381853 -1552.085781 -1440.396709
25212    gdb_25213           c1c[nH]c(=O)c(=O)nc1       2.51645    1.856020    1.232020   6.4972   69.44 -0.2504 -0.0758  0.1746   960.4736  0.091024 -452.797827 -452.790677 -452.789733 -452.829733  26.359 -1421.932256 -1428.999890 -1436.110822 -1331.939308
25213    gdb_25214           c1cncc(=O)c(=O)[nH]1       2.64115    1.773470    1.061020   5.0857   74.70 -0.2467 -0.1001  0.1467  1023.7085  0.090933 -452.781703 -452.774476 -452.773532 -452.814826  26.281 -1411.814301 -1418.833617 -1425.944549 -1322.585032
25214    gdb_25215             c1cnc[nH]c(=O)c1=O       2.70235    1.736910    1.057320   4.1765   72.24 -0.2608 -0.0884  0.1724  1024.9877  0.091402 -452.795880 -452.788694 -452.787749 -452.828643  26.045 -1420.710496 -1427.755540 -1434.865844 -1331.255323
25215    gdb_25216           c1[nH]c(=O)c(=O)ncn1       2.60240    1.864710    1.255990   5.1651   64.04 -0.2626 -0.0834  0.1792   928.7733  0.079322 -468.855213 -468.848191 -468.847247 -468.887041  25.341 -1309.338317 -1315.597091 -1322.115027 -1225.673797
25216    gdb_25217              c1ccoc(=O)c(=O)c1       2.55858    1.795880    1.096880   5.5941   72.48 -0.2514 -0.0930  0.1584  1016.0203  0.089413 -456.603453 -456.596099 -456.595155 -456.636470  26.608 -1460.835932 -1467.776181 -1474.887113 -1371.900336
25217    gdb_25218              c1cnc(=O)c(=O)oc1       2.45706    1.920800    1.312530   5.5036   64.09 -0.2673 -0.0896  0.1777   921.1374  0.077674 -472.661260 -472.654143 -472.653198 -472.693267  25.606 -1348.506173 -1354.705962 -1361.223271 -1265.314168
25218    gdb_25219              c1coc(=O)c(=O)cn1       2.56877    1.844720    1.156640   3.4721   67.09 -0.2637 -0.1129  0.1508   969.4362  0.077086 -472.641219 -472.633940 -472.632996 -472.674013  25.906 -1335.930265 -1342.028398 -1348.546334 -1253.232109
25219    gdb_25220                c1cncoc(=O)c1=O       2.61382    1.809530    1.153200   3.6235   66.55 -0.2720 -0.1009  0.1711   971.1476  0.077463 -472.659246 -472.651989 -472.651045 -472.691847  25.780 -1347.242370 -1353.354308 -1359.872244 -1264.423105
25220    gdb_25221              c1ncoc(=O)c(=O)n1       2.54015    1.930800    1.340290   3.8359   59.23 -0.2791 -0.0971  0.1820   889.6952  0.065992 -488.721382 -488.714385 -488.713440 -488.753301  24.684 -1237.629098 -1243.015008 -1248.939320 -1160.759246
25221    gdb_25222               N=C1NCC2=C1N=CN2       3.30007    1.686440    1.125740   6.8217   75.09 -0.2171  0.0078  0.2249  1007.9809  0.117323 -413.027003 -413.020225 -413.019281 -413.058036  26.661 -1541.200382 -1550.278555 -1558.575479 -1437.184490
25222    gdb_25223               N=C1NCC2=C1N=CO2       3.35269    1.690050    1.133320   4.7446   70.52 -0.2320 -0.0153  0.2167   987.9581  0.104636 -432.892426 -432.885852 -432.884908 -432.923371  25.454 -1469.023042 -1477.340674 -1485.044602 -1371.689493
25223    gdb_25224               N=C1OCC2=C1C=CN2       3.40545    1.624870    1.107690   5.3753   75.30 -0.2167  0.0076  0.2243  1020.5089  0.116499 -416.854354 -416.847627 -416.846683 -416.885418  26.525 -1593.736691 -1602.847494 -1611.144418 -1490.100442
25224    gdb_25225               N=C1OCC2=C1C=CO2       3.46453    1.630360    1.116460   2.8353   70.71 -0.2340 -0.0127  0.2213   999.5671  0.103867 -436.717857 -436.711390 -436.710446 -436.748788  25.161 -1520.354533 -1528.739936 -1536.443864 -1423.372390
25225    gdb_25226               N=C1OCC2=C1N=CN2       3.42154    1.674380    1.132250   6.7891   71.26 -0.2311 -0.0032  0.2278   987.8427  0.104946 -432.905718 -432.899205 -432.898261 -432.936660  25.238 -1477.363891 -1485.719801 -1493.423729 -1380.028460
25226    gdb_25227               N=C1OCC2=C1N=CO2       3.47625    1.677990    1.139870   4.2778   66.78 -0.2495 -0.0261  0.2234   968.0625  0.092236 -452.769753 -452.763453 -452.762509 -452.800595  24.035 -1404.315569 -1411.916585 -1419.027517 -1313.654951
25227    gdb_25228            c1c[nH]c2c1C(=O)CC2       3.11957    1.627240    1.083680   5.6049   77.92 -0.2206 -0.0097  0.2109  1054.1515  0.127829 -400.822767 -400.815775 -400.814830 -400.854337  27.341 -1722.519735 -1732.353429 -1741.242721 -1612.823632
25228    gdb_25229               c1coc2c1C(=O)CC2       3.17605    1.630470    1.091870   3.0955   73.12 -0.2383 -0.0256  0.2127  1033.0148  0.115102 -420.687271 -420.680504 -420.679560 -420.718717  26.087 -1649.765714 -1658.852044 -1667.148968 -1546.729364
25229    gdb_25230          c1[nH]c2c(n1)C(=O)CC2       3.13304    1.676010    1.106790   7.0735   73.60 -0.2301 -0.0207  0.2094  1021.8086  0.116323 -416.875377 -416.868597 -416.867652 -416.906810  26.070 -1606.928812 -1616.006357 -1624.302654 -1503.524114
25230    gdb_25231               c1nc2c(o1)CCC2=O       3.18504    1.677330    1.113810   4.6427   68.93 -0.2454 -0.0367  0.2087  1001.8867  0.103567 -436.740856 -436.734270 -436.733326 -436.772177  24.932 -1534.786613 -1543.097342 -1550.801270 -1438.049198
25231    gdb_25232            c1c[nH]c2c1C(=O)CN2       3.24310    1.645540    1.101170   5.8828   74.86 -0.1952 -0.0055  0.1897  1022.3442  0.116251 -416.862452 -416.855584 -416.854640 -416.893608  27.211 -1598.818258 -1607.840583 -1616.137507 -1495.239740
25232    gdb_25233               c1coc2c1C(=O)CN2       3.31684    1.649920    1.111250   3.6312   70.53 -0.2085 -0.0170  0.1915  1000.3069  0.103596 -436.729987 -436.723381 -436.722436 -436.760982  25.922 -1527.966217 -1536.264396 -1543.967697 -1431.024234
25233    gdb_25234            c1c[nH]c2c1C(=O)CO2       3.30813    1.658560    1.112520   4.7319   70.40 -0.2094 -0.0143  0.1951   999.9381  0.103773 -436.738332 -436.731669 -436.730725 -436.769366  26.078 -1533.202780 -1541.465191 -1549.169119 -1436.285270
25234    gdb_25235            c1c[nH]c2c1C(=O)NC2       3.33669    1.624100    1.100440   5.9788   73.20 -0.2187  0.0088  0.2275  1021.6163  0.116532 -416.880824 -416.873818 -416.872874 -416.912270  27.094 -1610.346854 -1619.282582 -1627.579506 -1506.950313
25235    gdb_25236               c1coc2c1C(=O)NC2       3.40159    1.626250    1.108120   3.5424   68.57 -0.2369 -0.0109  0.2260  1001.1162  0.103782 -436.744981 -436.738133 -436.737189 -436.776647  25.807 -1537.375087 -1545.521409 -1553.225337 -1440.854163
25236    gdb_25237          c1[nH]c2c(n1)C(=O)NC2       3.35367    1.673100    1.124520   7.5848   68.93 -0.2375 -0.0020  0.2355   989.2376  0.104994 -432.932708 -432.925885 -432.924940 -432.964118  25.828 -1494.300359 -1502.461741 -1510.165042 -1397.258603
25237    gdb_25238               c1nc2c(o1)CNC2=O       3.41385    1.673300    1.131030   5.2573   64.42 -0.2539 -0.0241  0.2298   969.8961  0.092156 -452.797402 -452.790677 -452.789733 -452.829219  24.679 -1421.665565 -1428.999890 -1436.110822 -1331.616769
25238    gdb_25239            c1c[nH]c2c1C(=O)OC2       3.42797    1.624080    1.109690   6.7403   69.32 -0.2323 -0.0069  0.2254  1000.3330  0.104476 -436.757304 -436.750768 -436.749823 -436.788259  25.441 -1545.107881 -1553.449985 -1561.153286 -1448.140797
25239    gdb_25240               c1coc2c1C(=O)OC2       3.49234    1.627190    1.117840   4.3669   64.82 -0.2513 -0.0265  0.2248   979.9381  0.091763 -456.619686 -456.613385 -456.612441 -456.650528  24.152 -1471.022286 -1478.623302 -1485.734234 -1380.721858
25240    gdb_25241          c1[nH]c2c(n1)C(=O)OC2       3.44549    1.673500    1.134460   7.9343   65.21 -0.2529 -0.0185  0.2344   967.9229  0.092925 -452.808250 -452.801922 -452.800978 -452.839082  24.177 -1428.472783 -1436.056229 -1443.167161 -1337.805890
25241    gdb_25242               c1nc2c(o1)COC2=O       3.50487    1.674620    1.141360   5.3596   60.84 -0.2744 -0.0395  0.2349   948.7148  0.080147 -472.671149 -472.665018 -472.664073 -472.701892  23.028 -1354.711610 -1361.530123 -1368.047431 -1270.726433
25242    gdb_25243               N=C1NCC2=C1OC=C2       3.24025    1.703720    1.125920   4.0105   76.08 -0.2199 -0.0174  0.2025  1010.9766  0.116278 -416.839398 -416.832658 -416.831714 -416.870424  26.588 -1584.351666 -1593.454311 -1601.751235 -1480.691572
25243    gdb_25244               N=C1NCC2=C1OC=N2       3.32898    1.711720    1.139930   2.5925   71.35 -0.2333 -0.0312  0.2021   983.8933  0.104778 -432.895574 -432.888998 -432.888053 -432.926525  25.422 -1470.998440 -1479.314817 -1487.018117 -1373.668657
25244    gdb_25245               N=C1OCC2=C1NC=C2       3.33912    1.665950    1.119260   2.7852   76.33 -0.2164 -0.0091  0.2074  1012.8821  0.116766 -416.858519 -416.851853 -416.850908 -416.889527  26.366 -1596.350266 -1605.499347 -1613.795643 -1492.678876
25245    gdb_25246               N=C1OCC2=C1NC=N2       3.43632    1.674860    1.134090   1.7024   71.53 -0.2328 -0.0213  0.2116   985.2748  0.105273 -432.912733 -432.906271 -432.905327 -432.943636  25.089 -1481.765867 -1490.153780 -1497.857708 -1384.405963
25246    gdb_25247               N=C1OCC2=C1OC=C2       3.36141    1.689590    1.132430   3.9909   72.24 -0.2329 -0.0295  0.2034   990.8941  0.103988 -436.717664 -436.711221 -436.710277 -436.748567  25.085 -1520.233424 -1528.633887 -1536.337815 -1423.233710
25247    gdb_25248               N=C1OCC2=C1OC=N2       3.45400    1.697630    1.146450   1.9385   67.59 -0.2503 -0.0439  0.2064   964.1559  0.092448 -452.772494 -452.766225 -452.765281 -452.803309  23.922 -1406.035571 -1413.656040 -1420.766972 -1315.358010
25248    gdb_25249              c1c[nH]c2c1CCC2=O       3.06149    1.667620    1.094060   3.1046   79.32 -0.2248 -0.0285  0.1963  1047.4868  0.127936 -400.824582 -400.817611 -400.816667 -400.856127  27.235 -1723.658664 -1733.505535 -1742.395455 -1613.946873
25249    gdb_25250            c1[nH]c2c(n1)CCC2=O       3.14836    1.673870    1.107710   1.8053   74.13 -0.2400 -0.0394  0.2006  1019.7079  0.116460 -416.880512 -416.873743 -416.872799 -416.911937  25.986 -1610.151071 -1619.235519 -1627.532443 -1506.741353
25250    gdb_25251                 c1coc2c1CCC2=O       3.08396    1.688530    1.105940   4.3359   74.85 -0.2402 -0.0457  0.1945  1026.0043  0.115205 -420.685275 -420.678524 -420.677580 -420.716716  25.970 -1648.513206 -1657.609577 -1665.906501 -1545.473718
25251    gdb_25252             c1nc2c(o1)C(=O)CC2       3.16553    1.694640    1.118940   2.3052   69.82 -0.2514 -0.0583  0.1931   999.0110  0.103702 -436.742119 -436.735545 -436.734601 -436.773449  24.815 -1535.579156 -1543.897416 -1551.601344 -1438.847389
25252    gdb_25253              c1c[nH]c2c1NCC2=O       3.17898    1.682940    1.110030   3.5475   76.48 -0.1980 -0.0245  0.1736  1016.4045  0.116415 -416.863934 -416.857097 -416.856153 -416.895068  27.071 -1599.748227 -1608.790004 -1617.086928 -1496.155904
25253    gdb_25254                 c1coc2c1NCC2=O       3.20111    1.705120    1.122180   4.9777   72.19 -0.2147 -0.0410  0.1737   994.7789  0.103779 -436.725206 -436.718637 -436.717693 -436.756203  25.694 -1524.966097 -1533.287494 -1540.991422 -1428.025369
25254    gdb_25255              c1c[nH]c2c1OCC2=O       3.23315    1.694250    1.119580   3.1900   72.23 -0.2172 -0.0338  0.1834   995.0890  0.103957 -436.738202 -436.731567 -436.730623 -436.769249  25.862 -1533.121204 -1541.401185 -1549.105113 -1436.211851
25255    gdb_25256              c1c[nH]c2c1CNC2=O       3.27238    1.664090    1.110780   3.0100   74.04 -0.2189 -0.0048  0.2140  1014.9598  0.116569 -416.884713 -416.877597 -416.876653 -416.916788  27.044 -1612.787236 -1621.653938 -1629.950862 -1509.785399
25256    gdb_25257            c1[nH]c2c(n1)CNC2=O       3.37391    1.669420    1.124690   1.3233   69.20 -0.2377 -0.0168  0.2209   987.5331  0.105172 -432.939651 -432.932792 -432.931848 -432.971331  25.736 -1498.657154 -1506.795946 -1514.499874 -1401.784825
25257    gdb_25258                 c1coc2c1CNC2=O       3.29687    1.686200    1.123460   4.7825   69.75 -0.2375 -0.0253  0.2122   993.3304  0.103855 -436.744559 -436.737684 -436.736740 -436.776440  25.748 -1537.110278 -1545.239657 -1552.943585 -1440.724268
25258    gdb_25259             c1nc2c(o1)C(=O)NC2       3.39415    1.690360    1.136440   2.8878   65.07 -0.2585 -0.0394  0.2191   966.8537  0.092397 -452.800117 -452.793462 -452.792518 -452.831656  24.556 -1423.369252 -1430.747503 -1437.858435 -1333.146008
25259    gdb_25260              c1c[nH]c2c1COC2=O       3.36975    1.661540    1.120670   4.7146   70.25 -0.2356 -0.0231  0.2124   993.4540  0.104710 -436.760324 -436.753837 -436.752893 -436.791236  25.280 -1547.002958 -1555.375810 -1563.079738 -1450.008892
25260    gdb_25261            c1[nH]c2c(n1)COC2=O       3.47046    1.668960    1.135060   3.5766   65.44 -0.2548 -0.0356  0.2192   966.1559  0.093183 -452.813810 -452.807519 -452.806575 -452.844627  24.037 -1431.961733 -1439.568397 -1446.679329 -1341.285427
25261    gdb_25262                 c1coc2c1COC2=O       3.39191    1.685380    1.133960   5.4637   66.04 -0.2545 -0.0438  0.2107   971.6560  0.091942 -456.619188 -456.612921 -456.611977 -456.649997  24.020 -1470.709786 -1478.332138 -1485.443070 -1380.388651
25262    gdb_25263             c1nc2c(o1)C(=O)OC2       3.48855    1.691540    1.147430   3.4668   61.40 -0.2765 -0.0582  0.2183   945.3005  0.080370 -472.673147 -472.667046 -472.666102 -472.703877  22.882 -1355.965373 -1362.802711 -1369.320647 -1271.972038
25263    gdb_25264               N=C1OCC2=CN=CN12       3.40935    1.755710    1.167450   3.2787   69.93 -0.2416 -0.0196  0.2220   962.2622  0.104991 -432.914595 -432.908181 -432.907237 -432.945586  24.559 -1482.934289 -1491.352322 -1499.056250 -1385.629606
25264    gdb_25265               N=C1OCC2=NC=CN12       3.42840    1.777160    1.179180   1.1483   70.01 -0.2415 -0.0185  0.2230   956.4876  0.104865 -432.917893 -432.911499 -432.910555 -432.948811  24.655 -1485.003814 -1493.434397 -1501.138325 -1387.653322
25265    gdb_25266             c1cc2n(c1)C(=O)CC2       3.06994    1.765890    1.136700   2.6838   77.58 -0.2181 -0.0233  0.1948  1017.6188  0.127607 -400.833847 -400.826951 -400.826007 -400.865546  26.716 -1729.472535 -1739.366469 -1748.256389 -1619.857380
25266    gdb_25267             c1c2n(cn1)C(=O)CC2       3.13377    1.755630    1.141020   3.5742   72.18 -0.2370 -0.0399  0.1971   996.2867  0.116220 -416.886593 -416.879850 -416.878906 -416.918308  25.474 -1613.966953 -1623.067716 -1631.364640 -1510.739213
25267    gdb_25268               c1cn2c(n1)CCC2=O       3.15259    1.776710    1.152420   1.4421   72.49 -0.2393 -0.0362  0.2032   989.7891  0.116146 -416.891339 -416.884634 -416.883690 -416.922858  25.556 -1616.945111 -1626.069719 -1634.366643 -1513.594379
25268    gdb_25269             c1cc2n(c1)C(=O)CN2       3.18395    1.784280    1.154060   2.9872   74.46 -0.1938 -0.0225  0.1713   987.2482  0.116040 -416.871622 -416.864886 -416.863942 -416.902746  26.556 -1604.572516 -1613.677672 -1621.974596 -1500.973918
25269    gdb_25270             c1c2n(cn1)C(=O)CN2       3.25729    1.772940    1.158720   3.8871   69.40 -0.2103 -0.0401  0.1702   965.9137  0.104613 -432.923379 -432.916811 -432.915867 -432.954465  25.294 -1488.446328 -1496.767725 -1504.471653 -1391.201258
25270    gdb_25271               c1cn2c(n1)NCC2=O       3.28823    1.795950    1.172280   2.0124   69.30 -0.2141 -0.0326  0.1815   958.4555  0.104673 -432.933548 -432.927006 -432.926061 -432.964514  25.388 -1494.827467 -1503.165179 -1510.868480 -1397.507096
25271    gdb_25272             c1cc2n(c1)C(=O)CO2       3.23339    1.798430    1.164170   1.3132   70.31 -0.2092 -0.0323  0.1769   966.3231  0.103503 -436.745224 -436.738685 -436.737741 -436.776257  25.384 -1537.527572 -1545.867794 -1553.571722 -1440.609434
25272    gdb_25273             c1c2n(cn1)C(=O)CO2       3.31093    1.785470    1.168540   2.4183   65.38 -0.2273 -0.0507  0.1767   945.4043  0.092039 -452.795577 -452.789208 -452.788264 -452.826578  24.114 -1420.520361 -1428.078080 -1435.189012 -1329.959517
25273    gdb_25274               c1cn2c(n1)OCC2=O       3.33698    1.812020    1.183150   1.0217   65.11 -0.2341 -0.0444  0.1897   937.9001  0.092250 -452.805383 -452.799071 -452.798126 -452.836273  24.039 -1426.673714 -1434.267201 -1441.377505 -1336.043217
25274    gdb_25275             c1cc2n(c1)C(=O)NC2       3.26870    1.765170    1.154490   3.3798   73.17 -0.2174 -0.0016  0.2158   985.6441  0.116218 -416.892249 -416.885208 -416.884264 -416.924571  26.496 -1617.516144 -1626.429909 -1634.726833 -1514.669302
25275    gdb_25276             c1c2n(cn1)C(=O)NC2       3.34174    1.755810    1.159400   4.4164   68.36 -0.2370 -0.0160  0.2211   963.9697  0.105166 -432.945835 -432.939153 -432.938208 -432.977216  25.070 -1502.537670 -1510.787531 -1518.490831 -1405.477715
25276    gdb_25277               c1cn2c(n1)CNC2=O       3.36535    1.774870    1.170570   2.2409   68.19 -0.2378 -0.0151  0.2227   958.1325  0.104891 -432.949158 -432.942397 -432.941452 -432.980760  25.268 -1504.622882 -1512.823170 -1520.526471 -1407.701607
25277    gdb_25278             c1cc2n(c1)C(=O)OC2       3.36508    1.762220    1.165060   3.5809   69.35 -0.2313 -0.0183  0.2130   964.7369  0.104313 -436.765608 -436.759203 -436.758259 -436.796544  24.737 -1550.318715 -1558.743024 -1566.446952 -1453.339709
25278    gdb_25279             c1c2n(cn1)C(=O)OC2       3.44397    1.752370    1.170000   3.0721   64.49 -0.2516 -0.0338  0.2178   943.1598  0.092964 -452.817616 -452.811381 -452.810437 -452.848501  23.459 -1434.350032 -1441.991837 -1449.102769 -1343.716397
25279    gdb_25280               c1cn2c(n1)COC2=O       3.46183    1.773680    1.181570   1.4526   64.46 -0.2528 -0.0326  0.2202   937.4341  0.092814 -452.820925 -452.814706 -452.813762 -452.851748  23.570 -1436.426459 -1444.078304 -1451.189236 -1345.753919
25280    gdb_25281               c1cc2n(c1)CCC2=O       3.16051    1.681290    1.112630   4.1800   80.11 -0.2251 -0.0335  0.1917  1033.8773  0.127763 -400.822538 -400.815614 -400.814669 -400.854292  26.667 -1722.376036 -1732.252400 -1741.141692 -1612.795394
25281    gdb_25282             c1cn2c(n1)C(=O)CC2       3.18050    1.733030    1.137630   5.9817   75.41 -0.2419 -0.0491  0.1928  1001.5949  0.116279 -416.874399 -416.867684 -416.866740 -416.905950  25.465 -1606.315108 -1615.433442 -1623.730366 -1502.984456
25282    gdb_25283               c1c2n(cn1)CCC2=O       3.22993    1.672610    1.117240   4.5289   74.33 -0.2438 -0.0464  0.1974  1011.8014  0.116463 -416.876297 -416.869546 -416.868602 -416.908019  25.380 -1607.506121 -1616.601863 -1624.898787 -1504.282773
25283    gdb_25284             c1cc([nH]c1)C#CC=O       7.74187    0.668060    0.614990   5.5196   96.39 -0.2223 -0.0658  0.1565  1686.3056  0.101903 -399.571080 -399.563111 -399.562167 -399.604594  28.297 -1564.926497 -1572.370009 -1580.073937 -1469.821233
25284    gdb_25285                c1cc(oc1)C#CC=O       7.95148    0.674720    0.621950   4.5672   91.04 -0.2371 -0.0782  0.1588  1655.2722  0.089110 -419.434742 -419.426987 -419.426042 -419.468196  27.004 -1491.644114 -1498.333360 -1505.443664 -1403.238763
25285    gdb_25286             c1c([nH]cn1)C#CC=O       8.08713    0.665140    0.614590   5.0059   89.04 -0.2399 -0.0765  0.1635  1662.3547  0.090466 -415.627057 -415.619263 -415.618319 -415.660543  26.994 -1451.448397 -1458.112543 -1465.223475 -1362.702937
25286    gdb_25287                c1c(ocn1)C#CC=O       8.31950    0.671500    0.621350   3.0539   83.95 -0.2563 -0.0897  0.1666  1631.9179  0.077728 -435.492190 -435.484592 -435.483648 -435.525607  25.772 -1379.089079 -1384.987664 -1391.505600 -1297.037885
25287    gdb_25288             c1cnc([nH]1)C#CC=O       8.03459    0.678700    0.625840   6.5668   90.31 -0.2387 -0.0790  0.1597  1644.9974  0.090275 -415.623342 -415.615562 -415.614618 -415.656817  27.033 -1449.117201 -1455.790132 -1462.901064 -1360.364838
25288    gdb_25289                c1coc(n1)C#CC=O       8.25181    0.685550    0.632960   4.8255   84.54 -0.2568 -0.0935  0.1633  1614.2577  0.077465 -435.487524 -435.479894 -435.478950 -435.521079  25.876 -1376.161122 -1382.039627 -1388.557563 -1294.196524
25289    gdb_25290               c1c[nH]cc1C#CC=O       7.69246    0.658070    0.606210   6.4017   90.66 -0.2259 -0.0554  0.1705  1703.6513  0.101915 -399.569696 -399.561695 -399.560751 -399.603317  28.405 -1564.058025 -1571.481456 -1579.185384 -1469.019904
25290    gdb_25291             c1c(nc[nH]1)C#CC=O       7.96232    0.668940    0.617100   6.6096   85.63 -0.2379 -0.0637  0.1742  1660.5725  0.090358 -415.625490 -415.617693 -415.616749 -415.659018  27.089 -1450.465091 -1457.127354 -1464.238286 -1361.745986
25291    gdb_25292                  c1cocc1C#CC=O       7.88622    0.655090    0.604850   4.1907   83.98 -0.2441 -0.0710  0.1730  1685.5138  0.089164 -419.432622 -419.424809 -419.423865 -419.466255  27.138 -1490.313795 -1496.966645 -1504.077577 -1402.020768
25292    gdb_25293                c1c(nco1)C#CC=O       8.17160    0.665290    0.615210   3.7636   79.23 -0.2578 -0.0794  0.1784  1643.7263  0.077635 -435.490173 -435.482542 -435.481598 -435.523723  25.907 -1377.823394 -1383.701271 -1390.219207 -1295.855658
25293    gdb_25294           c1cc([nH]c1)C(=O)C=O       3.27338    1.325240    0.943330   2.8371   75.80 -0.2364 -0.0919  0.1445  1146.7842  0.101891 -436.749909 -436.742304 -436.741360 -436.782591  27.561 -1540.467452 -1548.138749 -1555.842677 -1444.584076
25294    gdb_25295              c1cc(oc1)C(=O)C=O       4.39236    1.095090    0.876550   5.6000   71.42 -0.2476 -0.1001  0.1474  1208.7255  0.088559 -456.602431 -456.594800 -456.593856 -456.635668  26.712 -1460.194618 -1466.961047 -1474.071979 -1371.397074
25295    gdb_25296           c1c([nH]cn1)C(=O)C=O       3.31089    1.334960    0.951370   2.5930   69.67 -0.2573 -0.1034  0.1539  1119.6990  0.090448 -452.805146 -452.797699 -452.796754 -452.837790  26.310 -1426.524995 -1433.406259 -1440.516563 -1336.995148
25296    gdb_25297              c1c(ocn1)C(=O)C=O       3.31922    1.368360    0.968920   0.8960   65.11 -0.2626 -0.1117  0.1509  1092.3813  0.077214 -472.662481 -472.655021 -472.654077 -472.695821  25.409 -1349.272362 -1355.256915 -1361.774851 -1266.916826
25297    gdb_25298           c1cnc([nH]1)C(=O)C=O       4.54690    1.091670    0.880310   5.4165   71.52 -0.2476 -0.1017  0.1459  1202.2971  0.090110 -452.799239 -452.791706 -452.790762 -452.832151  26.483 -1422.818299 -1429.645597 -1436.756529 -1333.456625
25298    gdb_25299              c1coc(n1)C(=O)C=O       4.60902    1.100610    0.888450   5.3272   66.43 -0.2556 -0.1129  0.1426  1180.9254  0.077004 -472.657229 -472.649760 -472.648816 -472.690344  25.575 -1345.976685 -1351.955590 -1358.473526 -1263.479959
25299    gdb_25300             c1c[nH]cc1C(=O)C=O       3.22408    1.308330    0.930670   4.3047   72.44 -0.2341 -0.0832  0.1509  1157.6514  0.101782 -436.745457 -436.737791 -436.736847 -436.778251  27.810 -1537.673781 -1545.306801 -1553.010729 -1441.860687
25300    gdb_25301           c1c(nc[nH]1)C(=O)C=O       4.50804    1.068040    0.863470   7.6128   68.07 -0.2335 -0.0867  0.1467  1218.7754  0.089976 -452.795899 -452.788273 -452.787329 -452.829126  26.689 -1420.722419 -1427.491359 -1434.602291 -1331.558410
25301    gdb_25302                c1cocc1C(=O)C=O       3.24920    1.313350    0.935300   1.6865   67.18 -0.2526 -0.0988  0.1538  1136.6693  0.089000 -456.608265 -456.600785 -456.599841 -456.640999  26.596 -1463.855505 -1470.716689 -1477.827621 -1374.742325
25302    gdb_25303              c1c(nco1)C(=O)C=O       4.59358    1.058030    0.859960   4.9417   62.81 -0.2493 -0.1042  0.1452  1205.0918  0.077112 -472.658863 -472.651372 -472.650428 -472.692141  25.597 -1347.002034 -1352.967135 -1359.485071 -1264.607593
25303    gdb_25304              c1ccn(c1)C(=O)C=O       3.26256    1.390940    0.975180   0.8979   72.21 -0.2326 -0.1020  0.1306  1116.1701  0.101331 -436.742131 -436.734560 -436.733616 -436.774961  27.406 -1535.586687 -1543.279319 -1550.983247 -1439.796183
25304    gdb_25305              c1cn(cn1)C(=O)C=O       3.28994    1.407060    0.985550   1.5382   66.93 -0.2540 -0.1149  0.1391  1088.3010  0.089857 -452.797474 -452.790057 -452.789113 -452.830238  26.204 -1421.710746 -1428.610835 -1435.721767 -1332.256200
25305    gdb_25306             c1c[nH]c(c1C=O)C=O       2.74960    1.327760    0.895390   2.9433   77.13 -0.2510 -0.0812  0.1698  1190.1383  0.101935 -436.754499 -436.746870 -436.745926 -436.787051  27.553 -1543.347718 -1551.003955 -1558.707883 -1447.382766
25306    gdb_25307                c1coc(c1C=O)C=O       2.74368    1.344820    0.902470   1.7307   72.31 -0.2680 -0.0973  0.1707  1169.8672  0.088767 -456.610162 -456.602600 -456.601656 -456.642805  26.671 -1465.045890 -1471.855617 -1478.966549 -1375.875606
25307    gdb_25308           c1[nH]c(c(n1)C=O)C=O       2.83387    1.332290    0.906240   3.6703   71.92 -0.2622 -0.0930  0.1692  1163.8588  0.090164 -452.805447 -452.797945 -452.797001 -452.838012  26.450 -1426.713875 -1433.560626 -1440.671558 -1337.134455
25308    gdb_25309              c1nc(c(o1)C=O)C=O       2.84230    1.343670    0.912360   1.2178   67.31 -0.2777 -0.1091  0.1685  1145.1193  0.077093 -472.663561 -472.656129 -472.655185 -472.696214  25.563 -1349.950072 -1355.952195 -1362.470131 -1267.163437
25309    gdb_25310               C#Cc1cc[nH]c1C=O       2.32545    1.572640    0.938180   2.5853   83.76 -0.2298 -0.0588  0.1710  1156.7236  0.101486 -399.577985 -399.570234 -399.569290 -399.610373  29.046 -1569.259447 -1576.839756 -1584.543684 -1473.447608
25310    gdb_25311             c1c[nH]c(c1C#N)C=O       2.33560    1.580380    0.942580   5.0457   76.84 -0.2572 -0.0792  0.1780  1129.5210  0.091391 -415.682565 -415.675215 -415.674271 -415.714781  26.755 -1486.280167 -1493.222926 -1500.333858 -1396.737770
25311    gdb_25312                  C#Cc1ccoc1C=O       2.31396    1.597240    0.944970   3.9183   79.01 -0.2465 -0.0737  0.1728  1137.2680  0.088447 -419.435160 -419.427529 -419.426585 -419.467565  28.004 -1491.906413 -1498.673470 -1505.784402 -1402.842805
25312    gdb_25313                c1coc(c1C#N)C=O       2.32249    1.606650    0.949680   4.0970   72.30 -0.2747 -0.0954  0.1792  1110.2390  0.078186 -435.537127 -435.529853 -435.528909 -435.569398  25.867 -1407.287451 -1413.389349 -1419.907285 -1324.517132
25313    gdb_25314             C#Cc1c([nH]cn1)C=O       2.39617    1.572220    0.949330   1.0949   78.67 -0.2419 -0.0707  0.1712  1130.0139  0.089942 -415.632241 -415.624669 -415.623725 -415.664576  27.761 -1454.701404 -1461.504857 -1468.615789 -1365.233681
25314    gdb_25315           c1[nH]c(c(n1)C#N)C=O       2.40429    1.580690    0.953690   4.9074   71.64 -0.2745 -0.0924  0.1822  1103.5178  0.079688 -431.734362 -431.727166 -431.726222 -431.766529  25.600 -1370.179079 -1376.329295 -1382.847231 -1286.983308
25315    gdb_25316                C#Cc1c(ocn1)C=O       2.39342    1.589060    0.955000   1.9640   74.16 -0.2604 -0.0862  0.1742  1112.0772  0.076970 -435.491667 -435.484209 -435.483265 -435.524025  26.746 -1378.760892 -1384.747328 -1391.265264 -1296.045166
25316    gdb_25317              c1nc(c(o1)C=O)C#N       2.40266    1.597440    0.959500   2.9192   67.31 -0.2890 -0.1092  0.1798  1085.8556  0.066569 -451.591045 -451.583923 -451.582979 -451.623271  24.720 -1292.517310 -1297.825409 -1303.750349 -1216.096127
25317    gdb_25318             C#Cc1c(cc[nH]1)C=O       2.23790    1.593780    0.930850   5.1611   83.56 -0.2239 -0.0491  0.1748  1163.3890  0.101189 -399.573159 -399.565294 -399.564350 -399.605679  29.325 -1566.231089 -1573.739861 -1581.443789 -1470.502081
25318    gdb_25319             c1c[nH]c(c1C=O)C#N       2.25527    1.596000    0.934600   5.3130   76.53 -0.2543 -0.0709  0.1833  1137.3190  0.091026 -415.675211 -415.667730 -415.666786 -415.707589  27.080 -1481.665466 -1488.526022 -1495.636954 -1392.224725
25319    gdb_25320             C#Cc1c(nc[nH]1)C=O       2.30843    1.593850    0.942860   6.6260   78.74 -0.2413 -0.0595  0.1818  1136.6943  0.089556 -415.625882 -415.618206 -415.617262 -415.658333  28.065 -1450.711074 -1457.449266 -1464.560198 -1361.316142
25320    gdb_25321           c1[nH]c(c(n1)C=O)C#N       2.32565    1.596070    0.946500   5.5103   71.88 -0.2644 -0.0823  0.1821  1111.0215  0.079299 -431.726168 -431.718855 -431.717911 -431.758490  25.902 -1365.037270 -1371.114068 -1377.632004 -1281.938764
25321    gdb_25322                C#Cc1c(cco1)C=O       2.28283    1.595890    0.939260   2.6488   79.21 -0.2388 -0.0684  0.1704  1141.2508  0.088387 -419.435483 -419.427823 -419.426879 -419.467942  28.052 -1492.109098 -1498.857957 -1505.968889 -1403.079376
25322    gdb_25323                c1coc(c1C=O)C#N       2.29911    1.598950    0.943070   3.6825   71.99 -0.2712 -0.0918  0.1794  1115.7473  0.078100 -435.534643 -435.527337 -435.526393 -435.566974  25.929 -1405.728719 -1411.810536 -1418.328472 -1322.996050
25323    gdb_25324                C#Cc1c(nco1)C=O       2.36618    1.586950    0.949880   4.3664   74.57 -0.2577 -0.0791  0.1787  1116.4697  0.076826 -435.490231 -435.482744 -435.481800 -435.522631  26.839 -1377.859789 -1383.828027 -1390.345963 -1295.170418
25324    gdb_25325              c1nc(c(o1)C#N)C=O       2.38330    1.589080    0.953400   3.0425   67.50 -0.2810 -0.1036  0.1774  1091.4877  0.066428 -451.587395 -451.580239 -451.579295 -451.619683  24.807 -1290.226902 -1295.513666 -1301.438606 -1213.844624
25325    gdb_25326               c1cn2c(c1C=O)CC2       3.78986    1.248890    0.950700   5.9802   81.35 -0.2221 -0.0228  0.1993  1179.1160  0.126062 -400.768152 -400.760677 -400.759733 -400.800629  27.688 -1688.248331 -1697.778938 -1706.668858 -1579.121378
25326    gdb_25327               c1nc(c2n1CC2)C=O       3.92985    1.256430    0.963720   7.6093   77.14 -0.2360 -0.0316  0.2044  1152.9021  0.114576 -416.819948 -416.812713 -416.811768 -416.852095  26.472 -1572.146616 -1580.938644 -1589.234941 -1469.189959
25327    gdb_25328              N=C1C=C(NC=N1)C=O       4.04726    1.185420    0.916870   2.6822   78.48 -0.2286 -0.0904  0.1382  1172.3647  0.103352 -432.918125 -432.910836 -432.909892 -432.950212  27.099 -1485.149396 -1493.018359 -1500.722286 -1388.532462
25328    gdb_25329              N=C1C=C(OC=N1)C=O       4.12065    1.187940    0.922110   0.4061   73.27 -0.2597 -0.0953  0.1644  1155.6916  0.090303 -452.777925 -452.770727 -452.769783 -452.810092  26.114 -1409.443572 -1416.481086 -1423.592018 -1319.614404
25329    gdb_25330              N=C1C=CNC(C=O)=N1       3.06726    1.362030    0.943200   6.4782   76.04 -0.2222 -0.0910  0.1312  1148.9430  0.102384 -432.902323 -432.894739 -432.893795 -432.934852  27.830 -1475.233498 -1482.917346 -1490.621274 -1378.893924
25330    gdb_25331              N=C1C=COC(C=O)=N1       3.84758    1.247560    0.942090   1.2272   71.33 -0.2532 -0.0993  0.1539  1137.6185  0.090111 -452.774604 -452.767342 -452.766398 -452.806864  26.320 -1407.359615 -1414.356968 -1421.467900 -1317.588805
25331    gdb_25332              N=C1N=COC(C=O)=N1       4.09220    1.248330    0.956540   2.2512   66.98 -0.2780 -0.1096  0.1684  1108.5269  0.078226 -468.828984 -468.821808 -468.820863 -468.861490  25.300 -1292.879383 -1299.041521 -1305.558830 -1209.640314
25332    gdb_25333             c1c[nH]c(cc1=O)C=O       3.87393    1.172900    0.900310   3.5452   75.72 -0.2314 -0.0885  0.1429  1184.9805  0.102825 -436.758594 -436.751371 -436.750426 -436.790500  27.166 -1545.917367 -1553.828373 -1561.531674 -1449.547045
25333    gdb_25334                c1coc(cc1=O)C=O       3.93707    1.176990    0.906110   1.2688   70.79 -0.2524 -0.0955  0.1569  1167.5622  0.089616 -456.613289 -456.606096 -456.605152 -456.645371  26.288 -1467.008110 -1474.049389 -1481.160321 -1377.485794
25334    gdb_25335                c1c(ocnc1=O)C=O       4.14995    1.183010    0.920580   2.0962   65.93 -0.2693 -0.1083  0.1610  1136.2177  0.077731 -472.670311 -472.663182 -472.662238 -472.702569  25.330 -1354.185757 -1360.378016 -1366.895952 -1271.151256
25335    gdb_25336                c1coc(nc1=O)C=O       3.17563    1.359680    0.952050   6.0632   64.75 -0.2636 -0.1069  0.1567  1109.8567  0.077291 -472.664154 -472.656911 -472.655966 -472.696633  25.628 -1350.322184 -1356.442907 -1362.960216 -1267.426363
25336    gdb_25337              c1nc(=O)nc(o1)C=O       3.35169    1.355090    0.964960   5.8264   59.69 -0.2802 -0.1217  0.1585  1081.3925  0.065199 -488.719003 -488.711688 -488.710744 -488.754023  24.704 -1236.136254 -1241.322616 -1247.247556 -1161.212307
25337    gdb_25338              N=C1NC=NC(C=O)=C1       3.16937    1.310780    0.927280   5.4439   76.00 -0.2326 -0.0851  0.1476  1163.4024  0.103044 -432.916303 -432.908986 -432.908042 -432.948398  27.223 -1484.006074 -1491.857467 -1499.561395 -1387.394161
25338    gdb_25339              N=C1NC=NC(C=O)=N1       3.22757    1.370550    0.962030   4.7042   69.90 -0.2491 -0.1017  0.1474  1115.2092  0.091274 -448.969200 -448.961903 -448.960958 -449.001668  26.184 -1368.595246 -1375.570009 -1382.680313 -1278.594768
25339    gdb_25340              N=C1OC=CC(C=O)=C1       3.89722    1.160230    0.894060   1.5523   78.07 -0.2318 -0.0925  0.1393  1197.5065  0.101645 -436.728833 -436.721479 -436.720535 -436.761003  27.360 -1527.242072 -1535.070874 -1542.774802 -1431.037412
25340    gdb_25341              N=C1OC=CC(C=O)=N1       3.20515    1.342480    0.946180   6.2635   72.08 -0.2482 -0.1116  0.1365  1132.0340  0.088919 -452.765966 -452.758462 -452.757518 -452.798960  26.811 -1401.939192 -1408.784688 -1415.895620 -1312.628974
25341    gdb_25342              N=C1OC=NC(C=O)=C1       3.30082    1.300610    0.932990   3.3449   71.96 -0.2547 -0.1023  0.1524  1142.3084  0.089858 -452.784864 -452.777604 -452.776660 -452.817049  26.394 -1413.797857 -1420.796465 -1427.907397 -1323.979984
25342    gdb_25343              N=C1OC=NC(C=O)=N1       3.32279    1.361550    0.965800   5.1084   66.47 -0.2771 -0.1192  0.1579  1098.8082  0.077495 -468.828022 -468.820696 -468.819752 -468.860780  25.691 -1292.275719 -1298.343731 -1304.861667 -1209.194783
25343    gdb_25344             c1c[nH]c(=O)cc1C=O       3.83446    1.153360    0.886660   2.5755   75.00 -0.2325 -0.0864  0.1461  1199.1913  0.102749 -436.768754 -436.761517 -436.760573 -436.800750  27.101 -1552.292859 -1560.195079 -1567.899007 -1455.979012
25344    gdb_25345             c1c(nc[nH]c1=O)C=O       3.22727    1.302880    0.928170   4.3224   69.29 -0.2596 -0.0954  0.1642  1141.7175  0.091038 -452.822572 -452.815455 -452.814511 -452.854570  26.026 -1437.459967 -1444.548308 -1451.659240 -1347.524749
25345    gdb_25346                c1coc(=O)cc1C=O       3.93211    1.156690    0.893770   1.6792   70.90 -0.2547 -0.1049  0.1498  1176.7785  0.089426 -456.630495 -456.623290 -456.622346 -456.662593  26.397 -1477.805030 -1484.838779 -1491.949711 -1388.292754
25346    gdb_25347                c1c(ncoc1=O)C=O       3.31730    1.301050    0.934530   2.7871   65.21 -0.2818 -0.1152  0.1667  1121.0558  0.077623 -472.686216 -472.679092 -472.678148 -472.718343  25.475 -1364.166288 -1370.361684 -1376.879620 -1281.049583
25347    gdb_25348             c1c[nH]c(=O)nc1C=O       3.81306    1.217930    0.923090   4.6715   69.66 -0.2520 -0.1005  0.1515  1147.6377  0.090831 -452.818142 -452.810982 -452.810038 -452.850246  26.166 -1434.680102 -1441.741461 -1448.852393 -1344.811400
25348    gdb_25349           c1[nH]c(=O)nc(n1)C=O       3.98414    1.232500    0.941310   4.1241   64.32 -0.2691 -0.1071  0.1619  1116.2511  0.079030 -468.870540 -468.863447 -468.862503 -468.902808  25.125 -1318.956147 -1325.170369 -1331.688305 -1235.567731
25349    gdb_25350                c1coc(=O)nc1C=O       3.89935    1.220860    0.929760   3.4503   65.61 -0.2774 -0.1205  0.1569  1126.7279  0.077289 -472.679090 -472.671896 -472.670952 -472.711487  25.631 -1359.694659 -1365.846130 -1372.364066 -1276.747382
25350    gdb_25351              c1nc(nc(=O)o1)C=O       4.07692    1.236120    0.948530   1.8497   60.43 -0.2860 -0.1290  0.1571  1095.4401  0.065525 -488.733320 -488.726191 -488.725247 -488.765837  24.649 -1245.120301 -1250.423379 -1256.348319 -1168.625698
25351    gdb_25352             C#Cc1cc([nH]c1)C=O       6.98642    0.870280    0.773880   1.7789   85.77 -0.2262 -0.0534  0.1728  1366.2885  0.101412 -399.577595 -399.569808 -399.568864 -399.610003  29.079 -1569.014718 -1576.572437 -1584.276365 -1473.215429
25352    gdb_25353             c1c(c[nH]c1C=O)C#N       6.98937    0.871940    0.775230   2.6704   78.29 -0.2567 -0.0703  0.1865  1334.5347  0.091343 -415.683299 -415.675926 -415.674982 -415.715520  26.752 -1486.740758 -1493.669085 -1500.780017 -1397.201499
25353    gdb_25354                C#Cc1cc(oc1)C=O       7.16060    0.871820    0.777190   3.4682   80.55 -0.2445 -0.0669  0.1776  1349.8970  0.088382 -419.434539 -419.426872 -419.425928 -419.466988  28.029 -1491.516729 -1498.261196 -1505.372128 -1402.480732
25354    gdb_25355                c1c(coc1C=O)C#N       7.17629    0.873040    0.778350   0.8113   73.45 -0.2753 -0.0846  0.1907  1318.8503  0.078181 -435.537699 -435.530411 -435.529466 -435.569979  25.837 -1407.646387 -1413.739499 -1420.256807 -1324.881715
25355    gdb_25356             C#Cc1c[nH]c(n1)C=O       4.53006    0.997350    0.817390   5.8777   81.72 -0.2370 -0.0660  0.1710  1293.2489  0.089149 -415.621335 -415.613653 -415.612709 -415.653776  28.194 -1447.857791 -1454.592217 -1461.703149 -1358.456584
25356    gdb_25357           c1c(nc([nH]1)C=O)C#N       4.55001    0.998590    0.818870   7.6569   73.98 -0.2708 -0.0837  0.1871  1263.9066  0.078959 -431.724684 -431.717383 -431.716439 -431.756958  25.986 -1364.106047 -1370.190374 -1376.708310 -1280.977420
25357    gdb_25358                C#Cc1coc(n1)C=O       6.93147    0.913350    0.807010   2.9465   75.95 -0.2546 -0.0840  0.1706  1294.6579  0.076669 -435.489302 -435.481797 -435.480852 -435.521659  26.949 -1377.276833 -1383.233776 -1389.751085 -1294.560480
25358    gdb_25359              c1c(nc(o1)C=O)C#N       6.96080    0.913790    0.807750   2.0089   68.73 -0.2910 -0.1024  0.1886  1265.4556  0.066367 -451.590349 -451.583206 -451.582262 -451.622539  24.835 -1292.080564 -1297.375485 -1303.300425 -1215.636790
25359    gdb_25360             c1c(c[nH]c1C=O)C=O       6.96046    0.851220    0.758460   1.0342   78.29 -0.2493 -0.0622  0.1871  1376.1888  0.101955 -436.757465 -436.749835 -436.748890 -436.790032  27.452 -1545.208910 -1552.864519 -1560.567820 -1449.253371
25360    gdb_25361                c1c(coc1C=O)C=O       7.15878    0.851670    0.761120   2.4796   73.04 -0.2666 -0.0768  0.1898  1361.3125  0.088713 -456.611729 -456.604134 -456.603190 -456.644440  26.619 -1466.029196 -1472.818216 -1479.929148 -1376.901583
25361    gdb_25362           c1c(nc([nH]1)C=O)C=O       3.64204    1.065470    0.824320   8.0482   73.68 -0.2564 -0.0777  0.1787  1272.6399  0.089479 -452.797050 -452.789476 -452.788531 -452.829734  26.767 -1421.444682 -1428.246252 -1435.356556 -1331.939936
25362    gdb_25363              c1c(nc(o1)C=O)C=O       5.43644    0.946720    0.806310   2.9842   68.23 -0.2721 -0.0935  0.1786  1282.8951  0.076962 -472.664437 -472.657014 -472.656070 -472.697075  25.611 -1350.499769 -1356.507541 -1363.025477 -1267.703722
25363    gdb_25364               c1c(cn2c1CC2)C=O       5.72394    1.030860    0.883340   5.4947   82.24 -0.2183 -0.0262  0.1921  1258.5618  0.126086 -400.768327 -400.760915 -400.759970 -400.800497  27.658 -1688.358145 -1697.928285 -1706.817577 -1579.038547
25364    gdb_25365               c1c(nc2n1CC2)C=O       5.88208    1.056350    0.905860   7.3954   77.91 -0.2365 -0.0340  0.2025  1220.7204  0.114382 -416.821547 -416.814285 -416.813341 -416.853719  26.571 -1573.150003 -1581.925089 -1590.222013 -1470.209034
25365    gdb_25366             C#Cc1ccc([nH]1)C=O       6.03789    0.896890    0.780890   3.7737   89.78 -0.2241 -0.0595  0.1646  1354.5886  0.100995 -399.573717 -399.565837 -399.564893 -399.606244  29.286 -1566.581239 -1574.080599 -1581.784527 -1470.856623
25366    gdb_25367             c1cc([nH]c1C=O)C#N       6.05752    0.897920    0.782000   0.8325   81.26 -0.2541 -0.0800  0.1740  1324.4523  0.090801 -415.675917 -415.668418 -415.667474 -415.708284  27.084 -1482.108487 -1488.957748 -1496.068680 -1392.660844
25367    gdb_25368                C#Cc1ccc(o1)C=O       3.98462    1.074130    0.846060   4.0054   84.75 -0.2384 -0.0742  0.1642  1257.7390  0.088291 -419.436021 -419.428402 -419.427458 -419.468469  27.925 -1492.446698 -1499.221285 -1506.332217 -1403.410073
25368    gdb_25369                c1cc(oc1C=O)C#N       4.01199    1.074870    0.847750   5.3088   76.23 -0.2709 -0.0961  0.1748  1229.7276  0.077986 -435.535399 -435.528133 -435.527189 -435.567692  25.835 -1406.203116 -1412.310033 -1418.827969 -1323.446601
25369    gdb_25370             C#Cc1[nH]c(cn1)C=O       6.49838    0.902690    0.792590   4.4679   83.57 -0.2414 -0.0701  0.1712  1323.7205  0.089433 -415.626133 -415.618425 -415.617481 -415.658610  28.004 -1450.868579 -1457.586690 -1464.697622 -1361.489962
25370    gdb_25371                C#Cc1ncc(o1)C=O       4.25007    1.071620    0.855830   1.9403   78.67 -0.2600 -0.0864  0.1736  1230.6759  0.076844 -435.490254 -435.482806 -435.481861 -435.522643  26.667 -1377.874222 -1383.866933 -1390.384241 -1295.177948
25371    gdb_25372              c1c(oc(n1)C#N)C=O       4.26090    1.074180    0.857900   4.0912   70.80 -0.2883 -0.1100  0.1784  1202.9770  0.066345 -451.586383 -451.579259 -451.578315 -451.618613  24.739 -1289.591863 -1294.898707 -1300.823647 -1213.173190
25372    gdb_25373             C#Cc1cnc([nH]1)C=O       6.49944    0.900190    0.790680   5.5120   84.80 -0.2394 -0.0723  0.1670  1327.1187  0.089331 -415.624170 -415.616472 -415.615528 -415.656628  28.066 -1449.636779 -1456.361165 -1463.472097 -1360.246239
25373    gdb_25374                C#Cc1cnc(o1)C=O       6.32402    0.932260    0.812490   4.4240   80.34 -0.2539 -0.0899  0.1640  1286.0184  0.076594 -435.489030 -435.481511 -435.480567 -435.521423  26.888 -1377.106151 -1383.054309 -1389.572245 -1294.412388
25374    gdb_25375              c1c(oc(n1)C=O)C#N       6.34999    0.932280    0.812930   0.0961   71.69 -0.2895 -0.1117  0.1778  1258.1343  0.066224 -451.586993 -451.579815 -451.578871 -451.619252  24.838 -1289.974644 -1295.247602 -1301.172542 -1213.574168
25375    gdb_25376             c1cc([nH]c1C=O)C=O       6.55792    0.854770    0.756210   2.4817   82.08 -0.2500 -0.0844  0.1655  1378.6633  0.101331 -436.751288 -436.743548 -436.742604 -436.783940  27.804 -1541.332786 -1548.919370 -1556.623298 -1445.430586
25376    gdb_25377                c1cc(oc1C=O)C=O       3.28957    1.169970    0.863030   5.8195   75.60 -0.2673 -0.0980  0.1693  1226.9264  0.088635 -456.611775 -456.604261 -456.603317 -456.644436  26.554 -1466.058062 -1472.897910 -1480.008842 -1376.899073
25377    gdb_25378              c1c(oc(n1)C=O)C=O       4.93194    0.984920    0.820970   2.2348   70.59 -0.2810 -0.1114  0.1696  1263.1181  0.076966 -472.664370 -472.656949 -472.656004 -472.697012  25.534 -1350.457726 -1356.466753 -1362.984061 -1267.664189
25378    gdb_25379               c1cc(n2c1CC2)C=O       3.68290    1.292530    0.968530   5.2950   82.99 -0.2201 -0.0361  0.1840  1160.8515  0.126048 -400.768993 -400.761537 -400.760593 -400.801429  27.584 -1688.776066 -1698.318596 -1707.208516 -1579.623386
25379    gdb_25380             c1c(n2c(n1)CC2)C=O       3.86896    1.281710    0.974730   5.5187   77.11 -0.2383 -0.0486  0.1897  1140.1542  0.114539 -416.823772 -416.816444 -416.815500 -416.856230  26.460 -1574.546210 -1583.279881 -1591.576805 -1471.784709
25380    gdb_25381             c1c2n(c(n1)C=O)CC2       3.81372    1.300680    0.982010   6.8928   78.71 -0.2365 -0.0507  0.1858  1134.4761  0.114494 -416.818351 -416.811125 -416.810181 -416.850446  26.440 -1571.144484 -1579.942160 -1588.239084 -1468.155197
25381    gdb_25382              N=C1NC(C=O)=CN=C1       3.01692    1.402150    0.957250   2.1997   79.32 -0.2243 -0.0999  0.1244  1132.1175  0.103051 -432.910612 -432.903344 -432.902399 -432.942656  27.150 -1480.434921 -1488.317061 -1496.020362 -1383.791004
25382    gdb_25383              N=C1NC(C=O)=NC=C1       3.01218    1.422450    0.966180   2.5864   76.83 -0.2298 -0.0982  0.1316  1125.9200  0.103497 -432.922546 -432.915359 -432.914415 -432.954480  26.878 -1487.923613 -1495.856582 -1503.560510 -1391.210671
25383    gdb_25384              N=C1NC(C=O)=NC=N1       4.00318    1.215380    0.932320   1.4890   70.35 -0.2491 -0.1142  0.1349  1143.5204  0.091096 -448.965549 -448.958249 -448.957305 -448.997950  26.220 -1366.304211 -1373.277091 -1380.388023 -1276.261690
25384    gdb_25385              N=C1OC(C=O)=CC=C1       2.99577    1.410410    0.958940   4.2724   79.55 -0.2331 -0.0944  0.1387  1135.7480  0.101569 -436.727389 -436.720031 -436.719086 -436.759619  27.325 -1526.335949 -1534.162241 -1541.865542 -1430.168940
25385    gdb_25386              N=C1OC(C=O)=CC=N1       3.18008    1.400410    0.972260   5.4437   73.41 -0.2512 -0.1143  0.1369  1107.9496  0.089585 -452.771843 -452.764490 -452.763545 -452.804601  26.378 -1405.627063 -1412.567312 -1419.677617 -1316.168752
25386    gdb_25387              N=C1OC(C=O)=CN=C1       3.07825    1.414850    0.969320   1.9595   74.57 -0.2529 -0.1084  0.1445  1108.8002  0.089657 -452.768721 -452.761438 -452.760494 -452.801001  26.423 -1403.667980 -1410.652155 -1417.763087 -1313.909720
25387    gdb_25388              N=C1OC(C=O)=NC=C1       3.07039    1.435660    0.978250   2.4220   73.05 -0.2537 -0.1062  0.1475  1102.9936  0.089790 -452.781599 -452.774325 -452.773381 -452.813855  26.413 -1411.749040 -1418.738863 -1425.849795 -1321.975720
25388    gdb_25389              N=C1OC(C=O)=NC=N1       3.98644    1.253350    0.953550   0.8365   66.07 -0.2754 -0.1248  0.1506  1111.4625  0.077834 -468.828491 -468.821199 -468.820254 -468.861177  25.497 -1292.570021 -1298.659368 -1305.176677 -1209.443904
25389    gdb_25390           c1cc([nH]c(=O)c1)C=O       2.95308    1.393830    0.946900   4.6684   77.49 -0.2355 -0.0946  0.1409  1139.4733  0.102861 -436.772972 -436.765819 -436.764875 -436.804851  26.902 -1554.939692 -1562.894623 -1570.598551 -1458.552427
25390    gdb_25391              c1cc(oc(=O)c1)C=O       3.02061    1.405390    0.959130   6.0123   73.33 -0.2576 -0.1035  0.1541  1118.3294  0.089336 -456.628880 -456.621667 -456.620723 -456.661030  26.373 -1476.791603 -1483.820332 -1490.931264 -1387.311957
25391    gdb_25392             c1cnc(=O)[nH]c1C=O       3.11886    1.386490    0.959810   5.4881   71.33 -0.2558 -0.1143  0.1415  1110.3101  0.090875 -452.818680 -452.811573 -452.810629 -452.850751  25.976 -1435.017702 -1442.112318 -1449.223250 -1345.128292
25392    gdb_25393                c1cnc(=O)oc1C=O       3.18693    1.396360    0.970940   6.0950   67.53 -0.2821 -0.1238  0.1583  1090.6675  0.077164 -472.674512 -472.667284 -472.666340 -472.707101  25.562 -1356.821923 -1362.952058 -1369.469994 -1273.995127
25393    gdb_25394           c1c([nH]c(=O)cn1)C=O       3.02948    1.400490    0.957740   2.9854   72.98 -0.2515 -0.1078  0.1437  1111.9930  0.090901 -452.813076 -452.806009 -452.805065 -452.844951  26.036 -1431.501141 -1438.620858 -1445.731790 -1341.488740
25394    gdb_25395              c1c(oc(=O)cn1)C=O       3.74011    1.244920    0.934020   0.6803   68.61 -0.2726 -0.1202  0.1524  1124.3857  0.077250 -472.669380 -472.662217 -472.661273 -472.701506  25.612 -1353.601546 -1359.772470 -1366.290406 -1270.484214
25395    gdb_25396             c1cnc([nH]c1=O)C=O       3.80784    1.207020    0.916500   0.5505   71.07 -0.2592 -0.1041  0.1551  1155.4288  0.090590 -452.814725 -452.807528 -452.806584 -452.846859  26.172 -1432.535904 -1439.574044 -1446.684976 -1342.686027
25396    gdb_25397                c1cnc(oc1=O)C=O       3.79042    1.245210    0.937290   1.7986   66.80 -0.2808 -0.1146  0.1663  1123.5641  0.077328 -472.680487 -472.673282 -472.672337 -472.712760  25.611 -1360.571289 -1366.715857 -1373.233165 -1277.546201
25397    gdb_25398           c1nc([nH]c(=O)n1)C=O       3.21655    1.407760    0.979200   3.5592   64.45 -0.2795 -0.1248  0.1547  1077.6515  0.079299 -468.875432 -468.868450 -468.867505 -468.907455  24.926 -1322.025921 -1328.309796 -1334.827105 -1238.483765
25398    gdb_25399              c1nc(oc(=O)n1)C=O       4.02323    1.244180    0.950300   1.2802   60.73 -0.2953 -0.1341  0.1612  1094.7414  0.065295 -488.730393 -488.723181 -488.722237 -488.763032  24.792 -1243.283582 -1248.534577 -1254.459517 -1166.865536
25399    gdb_25400                N=C1NC=CN=C1C=O       2.78292    1.572070    1.004580   7.1181   77.84 -0.2227 -0.0888  0.1339  1088.3010  0.102436 -432.897165 -432.889673 -432.888729 -432.929712  27.602 -1471.996807 -1479.738386 -1487.442314 -1375.668528
25400    gdb_25401                N=C1NC=NC=C1C=O       2.72937    1.572120    0.997540   5.8609   75.11 -0.2348 -0.0808  0.1541  1090.0467  0.103373 -432.916973 -432.909634 -432.908690 -432.949096  27.116 -1484.426505 -1492.264093 -1499.968021 -1387.832162
25401    gdb_25402                N=C1OC=CC=C1C=O       2.79893    1.536320    0.991880   4.5829   76.66 -0.2308 -0.0863  0.1444  1097.7286  0.101788 -436.729535 -436.722154 -436.721210 -436.761769  27.358 -1527.682583 -1535.494443 -1543.198371 -1431.518084
25402    gdb_25403                N=C1OC=CN=C1C=O       2.86659    1.563900    1.011870   4.8814   72.86 -0.2470 -0.1057  0.1413  1067.4772  0.089334 -452.762764 -452.755335 -452.754391 -452.795523  26.672 -1399.929908 -1406.822467 -1413.933399 -1310.472225
25403    gdb_25404                N=C1OC=NC=C1C=O       2.80992    1.563650    1.004610   3.5929   70.59 -0.2558 -0.0967  0.1591  1069.5539  0.090107 -452.784877 -452.777565 -452.776620 -452.817144  26.378 -1413.806015 -1420.771992 -1427.882297 -1324.039597
25404    gdb_25405           c1cc(c(=O)[nH]c1)C=O       3.14345    1.482970    1.007610   6.9515   76.34 -0.2347 -0.0757  0.1590  1084.5833  0.102717 -436.766157 -436.758913 -436.757969 -436.798218  27.008 -1550.663218 -1558.561046 -1566.264974 -1454.390159
25405    gdb_25406              c1cc(c(=O)oc1)C=O       3.20277    1.491980    1.017830   6.6486   72.08 -0.2535 -0.0925  0.1610  1062.9329  0.089254 -456.628123 -456.620881 -456.619937 -456.660314  26.473 -1476.316579 -1483.327110 -1490.438041 -1386.862661
25406    gdb_25407           c1c(c(=O)[nH]cn1)C=O       3.17665    1.500390    1.019060   5.0460   70.25 -0.2477 -0.0858  0.1619  1056.3634  0.091154 -452.819854 -452.812721 -452.811777 -452.851898  25.910 -1435.754397 -1442.832699 -1449.943631 -1345.848045
25407    gdb_25408              c1c(c(=O)ocn1)C=O       3.23863    1.508080    1.028950   4.4014   66.04 -0.2644 -0.1036  0.1608  1035.4185  0.077663 -472.683564 -472.676404 -472.675459 -472.715750  25.486 -1362.502134 -1368.674940 -1375.192249 -1279.422453
25408    gdb_25409           c1cnc(c(=O)[nH]1)C=O       2.80829    1.573600    1.008500   6.2858   72.45 -0.2423 -0.0995  0.1428  1068.3583  0.090596 -452.804755 -452.797545 -452.796601 -452.836904  26.279 -1426.279639 -1433.309622 -1440.420554 -1336.439175
25409    gdb_25410              c1coc(=O)c(n1)C=O       2.88506    1.569740    1.016610   4.2492   68.01 -0.2601 -0.1190  0.1411  1047.9845  0.077178 -472.664475 -472.657272 -472.656328 -472.696813  25.660 -1350.523615 -1356.669438 -1363.187374 -1267.539315
25410    gdb_25411              N=C1NC=C(C=O)N=C1       5.23636    1.051820    0.875880   4.1714   81.31 -0.2302 -0.0696  0.1606  1223.9133  0.103093 -432.908721 -432.901452 -432.900507 -432.940769  27.138 -1479.248301 -1487.129814 -1494.833115 -1382.606895
25411    gdb_25412              N=C1OC=C(C=O)C=C1       5.14858    1.043960    0.867970   2.2724   78.89 -0.2364 -0.0701  0.1663  1230.9536  0.101866 -436.732236 -436.724915 -436.723971 -436.764343  27.284 -1529.377485 -1537.226995 -1544.930923 -1433.133292
25412    gdb_25413              N=C1OC=C(C=O)C=N1       5.21386    1.070170    0.887920   4.2016   74.23 -0.2584 -0.0884  0.1700  1193.9499  0.089691 -452.778026 -452.770725 -452.769781 -452.810440  26.482 -1409.506951 -1416.479831 -1423.590763 -1319.832777
25413    gdb_25414              N=C1OC=C(C=O)N=C1       5.13439    1.081610    0.893400   1.5105   74.11 -0.2514 -0.0908  0.1606  1189.4131  0.089712 -452.773121 -452.765870 -452.764926 -452.805276  26.481 -1406.429019 -1413.433275 -1420.544207 -1316.592321
25414    gdb_25415             c1cc(=O)[nH]cc1C=O       5.14155    1.026220    0.855480   3.0762   77.68 -0.2395 -0.0609  0.1786  1237.0950  0.103064 -436.774451 -436.767282 -436.766338 -436.806330  26.899 -1555.867777 -1563.812669 -1571.516597 -1459.480512
25415    gdb_25416           c1c(ncc(=O)[nH]1)C=O       5.27254    1.049160    0.875040   4.7605   73.91 -0.2540 -0.0782  0.1759  1202.0622  0.090733 -452.809208 -452.802094 -452.801150 -452.841156  26.164 -1429.073936 -1436.164161 -1443.275093 -1339.107344
25416    gdb_25417           c1c(cnc(=O)[nH]1)C=O       5.21516    1.054900    0.877420   5.2674   72.69 -0.2615 -0.0786  0.1829  1197.5958  0.091089 -452.821603 -452.814486 -452.813542 -452.853640  25.974 -1436.851910 -1443.940252 -1451.051184 -1346.941166
25417    gdb_25418                c1cc(=O)occ1C=O       5.19649    1.040230    0.866730   1.4917   72.30 -0.2599 -0.0785  0.1814  1210.1329  0.089626 -456.635060 -456.627885 -456.626941 -456.667070  26.351 -1480.669609 -1487.722183 -1494.833115 -1391.102112
25418    gdb_25419              c1c(=O)occ(n1)C=O       5.33150    1.063980    0.886970   2.4104   68.44 -0.2703 -0.1016  0.1687  1174.9450  0.077375 -472.668431 -472.661325 -472.660381 -472.700534  25.541 -1353.006040 -1359.212732 -1365.730668 -1269.874276
25419    gdb_25420              c1c(coc(=O)n1)C=O       5.25877    1.067570    0.887410   3.6759   67.55 -0.2799 -0.0985  0.1814  1173.0284  0.077423 -472.681702 -472.674510 -472.673566 -472.714055  25.628 -1361.333712 -1367.486438 -1374.004374 -1278.358825
25420    gdb_25421             C#Cc1cc(c[nH]1)C=O       6.93677    0.860170    0.765270   3.8683   85.04 -0.2213 -0.0377  0.1836  1378.5467  0.101136 -399.573024 -399.565121 -399.564177 -399.605585  29.305 -1566.146375 -1573.631302 -1581.335230 -1470.443095
25421    gdb_25422             c1c(c[nH]c1C#N)C=O       6.91056    0.862070    0.766460   1.7138   77.71 -0.2525 -0.0545  0.1980  1347.5426  0.091026 -415.676262 -415.668764 -415.667820 -415.708650  27.017 -1482.324978 -1489.174866 -1496.285798 -1392.890512
25422    gdb_25423             C#Cc1[nH]cc(n1)C=O       4.61383    0.997640    0.820270   6.7628   80.37 -0.2417 -0.0437  0.1979  1288.7652  0.089341 -415.623514 -415.615842 -415.614897 -415.655991  28.085 -1449.225133 -1455.965835 -1463.076139 -1359.846516
25423    gdb_25424           c1c(nc([nH]1)C#N)C=O       4.60721    1.000890    0.822260   6.9483   73.31 -0.2636 -0.0636  0.1999  1259.4300  0.079018 -431.723627 -431.716314 -431.715370 -431.755943  25.981 -1363.442770 -1369.519567 -1376.037503 -1280.340498
25424    gdb_25425                C#Cc1cc(co1)C=O       7.24826    0.865960    0.773550   2.7151   80.18 -0.2358 -0.0575  0.1783  1354.1640  0.088224 -419.433734 -419.425989 -419.425045 -419.466284  28.134 -1491.011585 -1497.707106 -1504.818038 -1402.038966
25425    gdb_25426                c1c(coc1C#N)C=O       7.21991    0.867530    0.774470   1.7941   72.89 -0.2696 -0.0761  0.1935  1324.3147  0.078018 -435.534286 -435.526926 -435.525981 -435.566665  25.935 -1405.504698 -1411.552630 -1418.069939 -1322.802150
25426    gdb_25427                C#Cc1nc(co1)C=O       4.80798    1.000080    0.827880   4.2800   75.52 -0.2596 -0.0607  0.1989  1265.9653  0.076594 -435.486722 -435.479220 -435.478275 -435.519156  26.899 -1375.657860 -1381.616686 -1388.133994 -1292.989825
25427    gdb_25428              c1c(nc(o1)C#N)C=O       4.78791    1.003960    0.829930   5.1613   68.56 -0.2794 -0.0829  0.1965  1237.3039  0.066156 -451.583619 -451.576453 -451.575509 -451.615897  24.907 -1287.857428 -1293.137917 -1299.062857 -1211.468875
25428    gdb_25429               C#Cc1c[nH]cc1C=O       2.16865    1.615270    0.925750   4.6760   80.44 -0.2261 -0.0389  0.1872  1167.8910  0.101248 -399.571358 -399.563484 -399.562540 -399.603878  29.399 -1565.100945 -1572.604070 -1580.307998 -1469.371937
25429    gdb_25430           c1c(c(c[nH]1)C#N)C=O       2.19242    1.611630    0.928840   6.6520   74.01 -0.2554 -0.0568  0.1986  1142.1458  0.091177 -415.676792 -415.669326 -415.668382 -415.709158  27.060 -1482.657557 -1489.527526 -1496.638458 -1393.209287
25430    gdb_25431                  C#Cc1cocc1C=O       2.17905    1.609580    0.925760   2.8021   74.74 -0.2439 -0.0570  0.1869  1152.9005  0.088435 -419.432359 -419.424642 -419.423698 -419.464909  28.183 -1490.148760 -1496.861851 -1503.972783 -1401.176141
25431    gdb_25432              c1c(c(co1)C#N)C=O       2.20560    1.603270    0.928400   3.7172   68.67 -0.2734 -0.0744  0.1990  1127.8922  0.078236 -435.535320 -435.527981 -435.527036 -435.567723  25.969 -1406.153543 -1412.214652 -1418.731961 -1323.466054
25432    gdb_25433           c1c(c(c[nH]1)C=O)C=O       2.61982    1.328380    0.881440   4.2783   73.90 -0.2465 -0.0601  0.1864  1204.9300  0.101800 -436.748500 -436.740752 -436.739808 -436.781225  27.788 -1539.583291 -1547.164855 -1554.868783 -1443.726899
25433    gdb_25434              c1c(c(co1)C=O)C=O       2.64190    1.322050    0.881120   1.3666   68.18 -0.2650 -0.0735  0.1915  1191.2597  0.088758 -456.607245 -456.599571 -456.598627 -456.640112  26.787 -1463.215446 -1469.954893 -1477.065825 -1374.185724
25434    gdb_25435                N=C1C=COC=C1C=O       2.66272    1.571990    0.988440   4.6089   73.45 -0.2396 -0.0670  0.1726  1100.2551  0.102422 -436.719604 -436.712272 -436.711328 -436.751770  27.118 -1521.450791 -1529.293399 -1536.997327 -1425.243621
25435    gdb_25436                N=C1N=CNC=C1C=O       2.76686    1.563040    0.998800   6.0867   74.55 -0.2280 -0.0698  0.1582  1088.9100  0.103477 -432.915085 -432.907678 -432.906733 -432.947398  27.297 -1483.241768 -1491.036685 -1498.739986 -1386.766652
25436    gdb_25437                N=C1N=COC=C1C=O       2.77052    1.576060    1.004580   3.5317   68.78 -0.2570 -0.0801  0.1769  1069.3266  0.090560 -452.779181 -452.771923 -452.770978 -452.811474  26.190 -1410.231724 -1417.231587 -1424.341891 -1320.481621
25437    gdb_25438             c1c[nH]cc(c1=O)C=O       2.67939    1.558680    0.985430   6.8759   73.72 -0.2273 -0.0638  0.1635  1100.8283  0.103102 -436.757699 -436.750397 -436.749453 -436.789696  27.252 -1545.355747 -1553.217179 -1560.921107 -1449.042528
25438    gdb_25439                c1cocc(c1=O)C=O       3.12796    1.474490    1.002110   6.1247   68.76 -0.2379 -0.0690  0.1689  1072.3459  0.089653 -456.609846 -456.602595 -456.601650 -456.642112  26.321 -1464.847597 -1471.852480 -1478.962784 -1375.440742
25439    gdb_25440              c1c(c(=O)nco1)C=O       3.20584    1.503470    1.023480   6.5124   64.16 -0.2539 -0.0833  0.1706  1038.8558  0.077678 -472.667035 -472.659842 -472.658898 -472.699602  25.433 -1352.130038 -1358.282136 -1364.800072 -1269.289437
25440    gdb_25441              N=C1C=CN(C=O)C=N1       5.10738    1.102960    0.907070   3.2535   79.28 -0.2391 -0.0648  0.1742  1185.7951  0.103399 -432.920704 -432.913542 -432.912597 -432.952675  26.636 -1486.767741 -1494.716398 -1502.419698 -1390.078017
25441    gdb_25442              N=C1N=CN(C=O)C=N1       5.33338    1.119770    0.925470   4.5437   74.10 -0.2604 -0.0744  0.1861  1151.4857  0.091430 -448.970413 -448.963322 -448.962377 -449.002668  25.652 -1369.356415 -1376.460444 -1383.570749 -1279.222277
25442    gdb_25443                c1cn(ccc1=O)C=O       5.12815    1.063750    0.881000   3.4112   77.28 -0.2408 -0.0676  0.1732  1206.2041  0.102872 -436.762391 -436.755294 -436.754349 -436.794182  26.688 -1548.300019 -1556.290091 -1563.993391 -1451.857533
25443    gdb_25444                c1cn(cnc1=O)C=O       5.17092    1.096740    0.904830   5.3589   71.71 -0.2553 -0.0778  0.1775  1166.2094  0.090809 -452.814323 -452.807248 -452.806303 -452.846345  25.835 -1432.283645 -1439.398342 -1446.508646 -1342.363488
25444    gdb_25445                c1nc(=O)ncn1C=O       5.37772    1.115430    0.923810   5.3599   66.48 -0.2708 -0.0889  0.1819  1131.5988  0.078801 -468.866057 -468.858992 -468.858048 -468.898921  24.887 -1316.143024 -1322.374816 -1328.892752 -1233.128604
25445    gdb_25446                C#Cc1ccn(c1)C=O       6.68371    0.894790    0.789140   1.6102   83.63 -0.2283 -0.0501  0.1783  1342.2387  0.100945 -399.575378 -399.567638 -399.566694 -399.607739  28.941 -1567.623531 -1575.210742 -1582.914670 -1471.794749
25446    gdb_25447                c1cn(cc1C#N)C=O       6.64150    0.897560    0.790700   2.7132   76.24 -0.2583 -0.0693  0.1890  1310.6890  0.090836 -415.680565 -415.673226 -415.672281 -415.712747  26.659 -1485.025149 -1491.974811 -1499.085116 -1395.461417
25447    gdb_25448                C#Cc1cn(cn1)C=O       7.17427    0.903180    0.802190   2.8618   78.48 -0.2388 -0.0641  0.1747  1310.4692  0.089292 -415.628129 -415.620522 -415.619578 -415.660464  27.760 -1452.121087 -1458.902577 -1466.013509 -1362.653364
25448    gdb_25449                c1c(ncn1C=O)C#N       7.12859    0.905610    0.803530   4.5689   71.17 -0.2740 -0.0835  0.1904  1279.9768  0.079073 -431.731324 -431.724103 -431.723158 -431.763480  25.562 -1368.272707 -1374.407235 -1380.924543 -1285.070034
25449    gdb_25450                c1cn(cc1C=O)C=O       6.84448    0.868170    0.770440   2.6554   76.24 -0.2532 -0.0683  0.1850  1355.6917  0.101453 -436.754583 -436.746992 -436.746048 -436.787108  27.375 -1543.400429 -1551.080511 -1558.784439 -1447.418534
25450    gdb_25451                c1c(ncn1C=O)C=O       7.20689    0.877850    0.782540   4.8646   71.17 -0.2592 -0.0794  0.1798  1325.5950  0.089642 -452.804293 -452.796797 -452.795853 -452.836849  26.321 -1425.989730 -1432.840245 -1439.951177 -1336.404662
25451    gdb_25452                  C#Cc1cccn1C=O       2.24476    1.734420    0.978430   2.0818   82.24 -0.2234 -0.0520  0.1714  1117.1871  0.101109 -399.576436 -399.568752 -399.567808 -399.608706  28.779 -1568.287436 -1575.909787 -1583.613715 -1472.401550
25452    gdb_25453              c1cc(n(c1)C=O)C#N       2.25132    1.746430    0.983500   3.5412   75.59 -0.2546 -0.0727  0.1820  1090.6851  0.090947 -415.679240 -415.671945 -415.671001 -415.711363  26.512 -1484.193699 -1491.170972 -1498.281904 -1394.592944
25453    gdb_25454                  C#Cc1nccn1C=O       2.29191    1.752170    0.993010   0.9808   77.10 -0.2423 -0.0677  0.1747  1088.1538  0.089520 -415.628908 -415.621400 -415.620456 -415.661124  27.541 -1452.609916 -1459.453530 -1466.564462 -1363.067520
25454    gdb_25455              c1cn(c(n1)C#N)C=O       2.29644    1.766700    0.998520   3.0875   70.63 -0.2732 -0.0900  0.1831  1062.0640  0.079145 -431.728596 -431.721436 -431.720492 -431.760667  25.466 -1366.560862 -1372.733668 -1379.251604 -1283.304851
25455    gdb_25456                  C#Cc1cncn1C=O       2.27363    1.725040    0.980850   2.7178   76.46 -0.2409 -0.0663  0.1745  1097.8579  0.089608 -415.630374 -415.622818 -415.621874 -415.662659  27.575 -1453.529845 -1460.343337 -1467.454269 -1364.030746
25456    gdb_25457              c1c(n(cn1)C=O)C#N       2.28291    1.733410    0.985280   1.1883   70.00 -0.2747 -0.0873  0.1874  1072.0954  0.079331 -431.731366 -431.724175 -431.723231 -431.763520  25.400 -1368.299062 -1374.452415 -1380.970351 -1285.095134
25457    gdb_25458              c1cc(n(c1)C=O)C=O       2.69572    1.408100    0.924950   1.6186   76.01 -0.2501 -0.0776  0.1725  1158.6691  0.101497 -436.751331 -436.743721 -436.742777 -436.783874  27.338 -1541.359769 -1549.027929 -1556.731857 -1445.389170
25458    gdb_25459              c1cn(c(n1)C=O)C=O       2.76535    1.417850    0.937290   2.6615   71.29 -0.2678 -0.0938  0.1740  1131.6546  0.089581 -452.799169 -452.791655 -452.790711 -452.831766  26.364 -1422.774374 -1429.613594 -1436.724526 -1333.215034
25459    gdb_25460              c1c(n(cn1)C=O)C=O       2.73698    1.404210    0.928060   1.6040   69.97 -0.2696 -0.0904  0.1792  1139.2021  0.089792 -452.803717 -452.796185 -452.795241 -452.836330  26.271 -1425.628284 -1432.456210 -1439.567142 -1336.078985
25460    gdb_25461                N=C1C=CC=CN1C=O       2.75256    1.643080    1.028900   3.7188   79.10 -0.2155 -0.0686  0.1469  1080.5098  0.115082 -416.870102 -416.862815 -416.861871 -416.902216  27.651 -1603.618702 -1612.378100 -1620.675024 -1500.641338
25461    gdb_25462                N=C1C=CN=CN1C=O       2.75955    1.679170    1.043940   2.8629   73.34 -0.2400 -0.0801  0.1598  1051.3633  0.103390 -432.922962 -432.915759 -432.914814 -432.955030  26.641 -1488.184657 -1496.107585 -1503.810886 -1391.555801
25462    gdb_25463                N=C1C=NC=CN1C=O       2.83513    1.631800    1.035690   1.5263   75.24 -0.2321 -0.0884  0.1437  1056.4897  0.103084 -432.912497 -432.905312 -432.904368 -432.944608  26.718 -1481.617775 -1489.551999 -1497.255927 -1385.015902
25463    gdb_25464                N=C1N=CC=CN1C=O       3.21428    1.574000    1.078730   5.4731   74.96 -0.2336 -0.0762  0.1573  1034.0413  0.102752 -432.909615 -432.902375 -432.901431 -432.941970  26.772 -1479.809294 -1487.709005 -1495.412933 -1383.360533
25464    gdb_25465                N=C1N=CN=CN1C=O       2.86558    1.691090    1.063480   0.9584   68.54 -0.2606 -0.0961  0.1645  1019.4776  0.091624 -448.979090 -448.971955 -448.971011 -449.011451  25.620 -1374.801310 -1381.877729 -1388.988661 -1284.733689
25465    gdb_25466              c1ccn(c(=O)c1)C=O       2.77980    1.646490    1.034030   3.5901   73.55 -0.2387 -0.0786  0.1601  1059.9428  0.102839 -436.774466 -436.767386 -436.766442 -436.806217  26.628 -1555.877190 -1563.877930 -1571.581858 -1459.409604
25466    gdb_25467              c1cnc(=O)n(c1)C=O       3.31167    1.578470    1.068960   6.8580   69.70 -0.2606 -0.0880  0.1727  1019.4708  0.090190 -452.810865 -452.803652 -452.802708 -452.843934  25.957 -1430.113719 -1437.141820 -1444.252752 -1340.850564
25467    gdb_25468              c1cn(c(=O)cn1)C=O       2.86379    1.635180    1.040860   1.5076   69.67 -0.2544 -0.0993  0.1551  1036.2879  0.090804 -452.813964 -452.806977 -452.806033 -452.845718  25.747 -1432.058369 -1439.228287 -1446.339219 -1341.970040
25468    gdb_25469                c1cncn(c1=O)C=O       2.78628    1.680880    1.048410   1.7181   67.98 -0.2666 -0.0906  0.1759  1031.5190  0.091083 -452.825829 -452.818813 -452.817869 -452.857616  25.663 -1439.503763 -1446.655484 -1453.766416 -1349.436142
25469    gdb_25470              c1ncn(c(=O)n1)C=O       2.88974    1.697900    1.069500   1.7807   63.17 -0.2863 -0.1074  0.1789   999.3128  0.079193 -468.878296 -468.871339 -468.870395 -468.910279  24.705 -1323.823107 -1330.122670 -1336.640606 -1240.255851
25470    gdb_25471               O=CC1CC2=CC=CN12       3.45837    1.406590    1.112280   3.0027   77.05 -0.2040 -0.0380  0.1660  1072.8511  0.125169 -400.752972 -400.745443 -400.744499 -400.786009  27.799 -1678.722744 -1688.219466 -1697.109386 -1569.947197
25471    gdb_25472               O=CC1CC2=CN=CN12       3.46690    1.431700    1.133660   4.8230   72.46 -0.2236 -0.0470  0.1766  1039.9359  0.114058 -416.808826 -416.801556 -416.800611 -416.841439  26.398 -1565.167461 -1573.937527 -1582.233823 -1462.503223
25472    gdb_25473               O=CC1CC2=NC=CN12       3.55685    1.415300    1.128630   3.8414   72.13 -0.2232 -0.0471  0.1762  1043.6768  0.113789 -416.810249 -416.802899 -416.801955 -416.843222  26.574 -1566.060406 -1574.780271 -1583.077195 -1463.622072
25473    gdb_25474               O=CC1CN2C=CC=C12       4.12315    1.210720    1.059070   1.9908   77.67 -0.2072 -0.0297  0.1775  1122.0774  0.125460 -400.754678 -400.747159 -400.746215 -400.787541  27.725 -1679.793275 -1689.296271 -1698.186191 -1570.908541
25474    gdb_25475               O=CC1CN2C=CN=C12       4.20222    1.233760    1.076610   2.8048   72.70 -0.2248 -0.0379  0.1869  1090.3768  0.114108 -416.811907 -416.804570 -416.803626 -416.844656  26.493 -1567.100816 -1575.828839 -1584.125763 -1464.521920
25475    gdb_25476               O=CC1CN2C=NC=C12       4.15582    1.216490    1.073830   3.0996   72.89 -0.2269 -0.0390  0.1879  1093.0636  0.114330 -416.810541 -416.803268 -416.802324 -416.843127  26.337 -1566.243639 -1575.011822 -1583.308746 -1463.562459
25476    gdb_25477                 c1cnc(cn1)NC=N       5.47992    0.974730    0.827540   1.1575   83.32 -0.2283 -0.0519  0.1764  1310.2700  0.116017 -413.045102 -413.037709 -413.036765 -413.077452  27.331 -1552.557667 -1561.249922 -1569.546846 -1449.368205
25477    gdb_25478                 c1c(cncn1)NC=N       4.40862    1.147100    0.910260   4.6937   79.04 -0.2312 -0.0350  0.1962  1202.0775  0.116336 -413.039335 -413.031999 -413.031055 -413.071627  27.291 -1548.938823 -1557.666846 -1565.963770 -1445.712965
25478    gdb_25479                 c1ccnc(c1)NC=N       5.29390    0.971300    0.820720   2.3894   87.07 -0.2163 -0.0270  0.1893  1339.2530  0.127973 -397.002025 -396.994526 -396.993582 -397.034388  28.292 -1674.130634 -1683.645553 -1692.535473 -1564.571955
25479    gdb_25480                 c1cnc(nc1)NC=N       5.42872    1.000380    0.844720   2.9814   82.45 -0.2309 -0.0429  0.1880  1293.2440  0.116489 -413.058790 -413.051490 -413.050546 -413.090983  27.089 -1561.147011 -1569.897624 -1578.194548 -1457.859029
25480    gdb_25481                 c1cnc(cn1)NC=N       5.47992    0.974730    0.827540   1.1575   83.32 -0.2283 -0.0519  0.1764  1310.2699  0.116017 -413.045102 -413.037709 -413.036765 -413.077452  27.331 -1552.557667 -1561.249922 -1569.546846 -1449.368205
25481    gdb_25482                   c1cncnc1NC=N       5.55213    0.971000    0.826460   1.0538   81.69 -0.2396 -0.0386  0.2010  1309.2935  0.116521 -413.055289 -413.047950 -413.047006 -413.087539  27.131 -1558.950102 -1567.676242 -1575.973166 -1455.697888
25482    gdb_25483                 c1ncnc(n1)NC=N       5.70115    1.000120    0.850860   0.9494   76.71 -0.2553 -0.0521  0.2032  1263.6504  0.105071 -429.114851 -429.107687 -429.106743 -429.146969  25.955 -1447.721621 -1455.668395 -1463.372323 -1350.763951
25483    gdb_25484                N=COC1=CC=CC=C1       5.03835    0.981660    0.836640   3.1294   82.68 -0.2394 -0.0128  0.2266  1324.2069  0.126360 -400.811790 -400.804304 -400.803360 -400.844370  28.261 -1715.631569 -1725.155273 -1734.045193 -1606.569250
25484    gdb_25485                N=COC1=CC=NC=C1       5.33200    0.977560    0.836920   2.1133   78.20 -0.2629 -0.0291  0.2337  1299.1370  0.114863 -416.859602 -416.852265 -416.851321 -416.892097  27.112 -1597.029858 -1605.757880 -1614.054804 -1494.291574
25485    gdb_25486                N=COC1=CN=CC=C1       5.21539    0.986670    0.845000   3.6510   78.33 -0.2514 -0.0355  0.2159  1294.0622  0.114696 -416.856912 -416.849542 -416.848598 -416.889496  27.187 -1595.341859 -1604.049173 -1612.346097 -1492.659423
25486    gdb_25487                N=COC1=CN=CC=N1       5.52754    1.015790    0.858100   2.8961   75.72 -0.2561 -0.0603  0.1958  1256.6885  0.102909 -432.912150 -432.904806 -432.903862 -432.945093  26.238 -1481.400029 -1489.234479 -1496.938407 -1385.320244
25487    gdb_25488                N=COC1=CN=CN=C1       5.34396    0.998840    0.856190   2.1518   73.79 -0.2581 -0.0549  0.2032  1261.4673  0.102930 -432.905191 -432.897923 -432.896979 -432.937721  26.239 -1477.033194 -1484.915335 -1492.619263 -1380.694248
25488    gdb_25489                N=COC1=NC=CC=C1       5.33787    1.012110    0.850790   3.2005   79.52 -0.2435 -0.0349  0.2086  1285.1279  0.114909 -416.870515 -416.863081 -416.862137 -416.903401  27.161 -1603.877863 -1612.545018 -1620.841942 -1501.384936
25489    gdb_25490                N=COC1=NC=CC=N1       5.48855    1.043450    0.876770   4.5963   74.86 -0.2623 -0.0532  0.2091  1239.5345  0.103159 -432.921176 -432.913869 -432.912925 -432.954010  26.112 -1487.063926 -1494.921593 -1502.625521 -1390.915742
25490    gdb_25491                N=COC1=NC=CN=C1       5.52752    1.015800    0.858100   2.8961   75.72 -0.2561 -0.0603  0.1958  1256.6862  0.102908 -432.912150 -432.904806 -432.903862 -432.945095  26.238 -1481.400029 -1489.234479 -1496.938407 -1385.321499
25491    gdb_25492                N=COC1=NC=NC=C1       5.60415    1.011070    0.856540   0.7612   74.46 -0.2646 -0.0466  0.2180  1256.2166  0.103337 -432.921936 -432.914650 -432.913706 -432.954575  26.092 -1487.540832 -1495.411678 -1503.115606 -1391.270284
25492    gdb_25493                N=COC1=NC=NC=N1       5.76718    1.042580    0.882960   2.7907   69.54 -0.2801 -0.0638  0.2163  1210.9906  0.091643 -448.975523 -448.968351 -448.967407 -449.008152  25.059 -1372.562986 -1379.616187 -1386.727119 -1282.663537
25493    gdb_25494                 c1ccc(cc1)CC=O       4.09814    0.976220    0.853200   2.6404   83.42 -0.2415 -0.0297  0.2118  1333.9023  0.137151 -384.769254 -384.761309 -384.760365 -384.803747  29.123 -1837.544017 -1847.668875 -1857.151791 -1723.304749
25494    gdb_25495                   c1cnccc1CC=O       4.28200    0.958950    0.854760   1.8816   78.75 -0.2567 -0.0448  0.2119  1314.8839  0.125596 -400.816315 -400.808514 -400.807570 -400.850530  28.016 -1718.471047 -1727.797086 -1736.687006 -1610.434705
25495    gdb_25496                 c1cc(cnc1)CC=O       4.23367    0.990350    0.861630   1.0249   78.92 -0.2517 -0.0388  0.2129  1299.1766  0.125644 -400.816166 -400.808370 -400.807426 -400.850285  28.012 -1718.377548 -1727.706725 -1736.596645 -1610.280965
25496    gdb_25497                 c1cnc(cn1)CC=O       4.44080    0.976360    0.870580   2.3812   75.63 -0.2493 -0.0607  0.1886  1283.0296  0.113635 -416.863073 -416.855449 -416.854505 -416.896550  27.183 -1599.207942 -1607.755869 -1616.052793 -1497.085872
25497    gdb_25498                 c1c(cncn1)CC=O       4.34850    0.975090    0.866340   1.8805   74.22 -0.2592 -0.0543  0.2049  1283.2040  0.113791 -416.865308 -416.857576 -416.856632 -416.899528  27.127 -1600.610424 -1609.090581 -1617.387505 -1498.954594
25498    gdb_25499                 c1ccnc(c1)CC=O       4.29840    0.974000    0.866650   3.4757   79.36 -0.2424 -0.0361  0.2063  1308.6497  0.125613 -400.819902 -400.812186 -400.811242 -400.853422  28.091 -1720.721922 -1730.101299 -1738.991219 -1612.249461
25499    gdb_25500                 c1cnc(nc1)CC=O       4.50994    0.990130    0.877260   4.2260   74.89 -0.2493 -0.0494  0.1999  1276.5860  0.113658 -416.870824 -416.863182 -416.862238 -416.904321  27.222 -1604.071764 -1612.608396 -1620.905320 -1501.962244
25500    gdb_25501                 c1cnc(cn1)CC=O       4.44081    0.976360    0.870580   2.3811   75.63 -0.2493 -0.0607  0.1886  1283.0311  0.113635 -416.863073 -416.855449 -416.854505 -416.896550  27.183 -1599.207942 -1607.755869 -1616.052793 -1497.085872
25501    gdb_25502                   c1cncnc1CC=O       4.52062    0.968220    0.867300   1.9488   74.61 -0.2529 -0.0528  0.2001  1284.6330  0.113888 -416.870078 -416.862455 -416.861511 -416.903556  27.114 -1603.603642 -1612.152197 -1620.449121 -1501.482200
25502    gdb_25503                 c1ncnc(n1)CC=O       4.72878    0.986890    0.880190   2.0929   70.00 -0.2612 -0.0627  0.1985  1250.7668  0.102021 -432.923619 -432.916063 -432.915119 -432.957085  26.245 -1488.596930 -1496.298348 -1504.002276 -1392.845332
25503    gdb_25504                 c1ccc(cc1)NC=O       4.24135    1.119250    0.885560   3.2721   82.74 -0.2244 -0.0153  0.2091  1243.0896  0.127374 -400.845051 -400.837687 -400.836743 -400.877342  28.149 -1736.503146 -1746.103406 -1754.993326 -1627.259476
25504    gdb_25505                   c1cnccc1NC=O       4.40586    1.119750    0.892840   3.9982   77.67 -0.2513 -0.0349  0.2164  1213.3732  0.115896 -416.893816 -416.886609 -416.885665 -416.925981  26.971 -1618.499451 -1627.309050 -1635.605974 -1515.554089
25505    gdb_25506                 c1cc(cnc1)NC=O       4.38353    1.128590    0.897510   1.7923   78.30 -0.2375 -0.0306  0.2069  1209.6049  0.115806 -416.892226 -416.885010 -416.884066 -416.924441  27.010 -1617.501711 -1626.305663 -1634.602587 -1514.587725
25506    gdb_25507                 c1cnc(cn1)NC=O       4.55935    1.144690    0.914970   2.9587   75.37 -0.2449 -0.0536  0.1914  1179.7699  0.103271 -432.933909 -432.926595 -432.925651 -432.967016  26.322 -1495.053998 -1502.907273 -1510.611201 -1399.077124
25507    gdb_25508                 c1c(cncn1)NC=O       4.44192    1.152640    0.915160   4.0452   73.63 -0.2527 -0.0456  0.2071  1173.7869  0.103947 -432.940199 -432.933052 -432.932108 -432.972457  26.122 -1499.001029 -1506.959098 -1514.663026 -1402.491400
25508    gdb_25509                 c1ccnc(c1)NC=O       4.40611    1.139860    0.905580   4.8640   79.23 -0.2354 -0.0283  0.2071  1209.7072  0.115172 -416.890363 -416.882931 -416.881986 -416.923614  27.300 -1616.332662 -1625.001071 -1633.297368 -1514.068775
25509    gdb_25510                 c1cnc(nc1)NC=O       4.51374    1.175090    0.932360   3.6015   74.50 -0.2487 -0.0445  0.2042  1166.1706  0.103803 -432.948090 -432.940896 -432.939952 -432.980613  26.037 -1503.952703 -1511.881279 -1519.585207 -1407.609364
25510    gdb_25511                 c1cnc(cn1)NC=O       4.55934    1.144700    0.914980   2.9587   75.37 -0.2449 -0.0536  0.1914  1179.7674  0.103271 -432.933909 -432.926595 -432.925651 -432.967016  26.322 -1495.053998 -1502.907273 -1510.611201 -1399.077124
25511    gdb_25512                   c1cncnc1NC=O       4.56662    1.142710    0.914000   4.9998   73.98 -0.2470 -0.0447  0.2023  1179.6365  0.103674 -432.942331 -432.935052 -432.934108 -432.975112  26.191 -1500.338878 -1508.214116 -1515.918044 -1404.157437
25512    gdb_25513                 c1ncnc(n1)NC=O       4.68759    1.177510    0.941110   3.0314   68.96 -0.2623 -0.0548  0.2075  1136.6883  0.092278 -449.002805 -448.995721 -448.994777 -449.035209  24.983 -1389.682686 -1396.791108 -1403.902040 -1299.642048
25513    gdb_25514                 c1ccc(cc1)OC=O       5.01239    0.974100    0.837940   3.8740   76.73 -0.2553 -0.0215  0.2338  1299.1448  0.114007 -420.714322 -420.706981 -420.706037 -420.746780  27.304 -1666.740460 -1675.466600 -1683.763524 -1564.339149
25514    gdb_25515                   c1cnccc1OC=O       5.31603    0.968940    0.837000   1.4797   72.38 -0.2702 -0.0398  0.2304  1275.3033  0.102460 -436.760947 -436.753758 -436.752814 -436.793289  26.187 -1547.393896 -1555.326237 -1563.030165 -1451.297168
25515    gdb_25516                 c1cc(cnc1)OC=O       5.17912    0.979170    0.846360   3.3481   72.46 -0.2670 -0.0433  0.2237  1269.3349  0.102346 -436.758939 -436.751711 -436.750767 -436.791406  26.235 -1546.133858 -1554.041726 -1561.745654 -1450.115568
25516    gdb_25517                 c1cnc(cn1)OC=O       5.51306    1.010860    0.859600   3.2807   69.53 -0.2676 -0.0683  0.1993  1230.0528  0.090493 -452.811916 -452.804775 -452.803831 -452.844391  25.324 -1430.773231 -1437.846512 -1444.957444 -1341.137335
25517    gdb_25518                 c1c(cncn1)OC=O       5.32365    0.989620    0.856210   1.3441   68.04 -0.2679 -0.0632  0.2047  1238.1403  0.090563 -452.806583 -452.799462 -452.798518 -452.838965  25.297 -1427.426725 -1434.512557 -1441.623489 -1337.732471
25518    gdb_25519                 c1ccnc(c1)OC=O       5.32511    1.007620    0.852350   4.7478   73.31 -0.2607 -0.0421  0.2185  1258.1620  0.102490 -436.770857 -436.763615 -436.762671 -436.803360  26.242 -1553.612510 -1561.511593 -1569.215521 -1457.616811
25519    gdb_25520                 c1cnc(nc1)OC=O       5.48470    1.038690    0.877470   5.4829   68.71 -0.2724 -0.0609  0.2115  1213.5377  0.090726 -452.821148 -452.814015 -452.813071 -452.853668  25.210 -1436.566394 -1443.644695 -1450.755627 -1346.958736
25520    gdb_25521                 c1cnc(cn1)OC=O       5.51306    1.010860    0.859600   3.2807   69.53 -0.2676 -0.0683  0.1993  1230.0528  0.090493 -452.811916 -452.804775 -452.803831 -452.844391  25.324 -1430.773231 -1437.846512 -1444.957444 -1341.137335
25521    gdb_25522                   c1cncnc1OC=O       5.62509    1.003060    0.852900   2.2749   68.53 -0.2708 -0.0565  0.2143  1234.0203  0.090752 -452.821257 -452.814043 -452.813099 -452.854156  25.257 -1436.634792 -1443.662266 -1450.773198 -1347.264961
25522    gdb_25523                 c1ncnc(n1)OC=O       5.79506    1.033970    0.878450   2.9532   63.64 -0.2885 -0.0725  0.2160  1189.6535  0.079022 -468.874415 -468.867289 -468.866345 -468.907433  24.248 -1321.387744 -1327.581258 -1334.099194 -1238.469960
25523    gdb_25524               N=C1NC(CC=O)=CO1       3.97877    0.951830    0.810020   3.5024   70.37 -0.2018 -0.0434  0.1584  1344.7422  0.111763 -453.974181 -453.965656 -453.964712 -454.008853  30.133 -1532.253359 -1540.235273 -1548.532197 -1430.625139
25524    gdb_25525               N=C1NC(NC=O)=CO1       3.73595    1.177080    0.895070   5.8363   69.89 -0.1905 -0.0199  0.1705  1197.2047  0.101882 -470.046504 -470.038638 -470.037694 -470.079489  29.044 -1429.032521 -1436.538783 -1444.242711 -1332.723067
25525    gdb_25526               N=C1NC=C(CC=O)O1       4.47177    0.888050    0.800510   2.3948   71.62 -0.1998 -0.0327  0.1670  1375.1159  0.111593 -453.976061 -453.967468 -453.966524 -454.010781  30.232 -1533.433076 -1541.372320 -1549.669244 -1431.834976
25526    gdb_25527               N=C1NC=C(NC=O)O1       5.56507    0.987510    0.838690   2.1976   69.92 -0.1883 -0.0106  0.1777  1269.4251  0.101261 -470.048337 -470.040059 -470.039115 -470.081978  29.584 -1430.182745 -1437.430474 -1445.134402 -1334.284937
25527    gdb_25528               N=C1OC=C(CC=O)O1       4.58023    0.892850    0.803220   2.7380   66.59 -0.2281 -0.0415  0.1866  1354.2562  0.099509 -473.845431 -473.837372 -473.836428 -473.879556  28.371 -1463.732513 -1471.118294 -1478.822222 -1368.498610
25528    gdb_25529               N=C1OC=C(NC=O)O1       5.65825    1.004540    0.853090   2.3901   64.30 -0.2164 -0.0230  0.1933  1237.7369  0.089391 -489.917956 -489.910366 -489.909422 -489.950591  27.560 -1360.638432 -1367.429335 -1374.540267 -1270.846915
25529    gdb_25530               N=C1OC=C(OC=O)O1       5.74386    0.898690    0.811550   3.6369   59.90 -0.2400 -0.0321  0.2079  1299.2680  0.076182 -509.780821 -509.773255 -509.772311 -509.814379  26.484 -1286.855924 -1292.773334 -1299.291270 -1204.381161
25530    gdb_25531       [NH2+]=CNC1=COC(=O)[N-]1       4.88165    0.914570    0.770270  13.7969   86.09 -0.1544 -0.0560  0.0984  1368.7846  0.100762 -470.015496 -470.006928 -470.005984 -470.049696  30.563 -1409.574722 -1416.640473 -1424.344401 -1314.027691
25531    gdb_25532              c1c(oc(=O)o1)NC=N       5.66064    1.001200    0.850730   5.7625   63.54 -0.2195 -0.0111  0.2084  1241.2080  0.089860 -489.927359 -489.919757 -489.918813 -489.959903  27.574 -1366.538899 -1373.322272 -1380.433204 -1276.690278
25532    gdb_25533               N=COC1=CNC(=N)O1       4.79705    0.959460    0.822150   2.5257   68.83 -0.1999 -0.0012  0.1987  1316.5535  0.100420 -470.011528 -470.003074 -470.002129 -470.046186  29.492 -1407.084766 -1414.222053 -1421.925354 -1311.825135
25533    gdb_25534               N=COC1=CNC(=O)N1       6.31587    0.853250    0.769150   3.8494   67.87 -0.2018 -0.0029  0.1989  1381.3673  0.101399 -470.047740 -470.039484 -470.038540 -470.081392  29.519 -1429.808122 -1437.069656 -1444.773584 -1333.917217
25534    gdb_25535               N=COC1=CNC(=O)O1       4.78877    0.972300    0.819540   3.0353   64.30 -0.2191 -0.0052  0.2139  1291.2266  0.088990 -489.920650 -489.912678 -489.911734 -489.954375  28.023 -1362.328942 -1368.880136 -1375.991068 -1273.221409
25535    gdb_25536               N=COC1=COC(=N)O1       4.90189    0.976970    0.825520   1.9584   65.18 -0.2258 -0.0119  0.2139  1289.8589  0.088569 -489.880469 -489.872695 -489.871751 -489.914064  27.554 -1337.115002 -1343.790443 -1350.901375 -1247.925893
25536    gdb_25537               N=COC1=COC(=O)N1       6.64072    0.856330    0.772210   3.8206   63.64 -0.2253 -0.0153  0.2100  1359.0521  0.089088 -489.917460 -489.909616 -489.908672 -489.950762  27.889 -1360.327188 -1366.958703 -1374.069635 -1270.954219
25537    gdb_25538               N=COC1=COC(=O)O1       5.00092    0.968610    0.824130   2.6442   59.99 -0.2471 -0.0180  0.2291  1270.9651  0.076671 -509.788645 -509.781080 -509.780135 -509.822163  26.316 -1291.765555 -1297.683592 -1304.200900 -1209.265691
25538    gdb_25539        c1c([nH]c(=O)[nH]1)CC=O       3.81180    0.968180    0.814980   4.5742   69.63 -0.2024 -0.0379  0.1646  1330.7574  0.112691 -454.012463 -454.004014 -454.003070 -454.046971  30.054 -1556.275658 -1564.305263 -1572.602187 -1454.544527
25539    gdb_25540           c1c(oc(=O)[nH]1)CC=O       4.50341    0.889080    0.800520   3.8239   65.88 -0.2228 -0.0361  0.1868  1351.8626  0.100032 -473.884853 -473.876653 -473.875708 -473.919144  28.715 -1488.470173 -1495.767475 -1503.470776 -1393.340436
25540    gdb_25541           c1c([nH]c(=O)o1)CC=O       3.92610    0.969820    0.820270   4.3415   65.08 -0.2267 -0.0492  0.1775  1307.8861  0.100231 -473.882725 -473.874573 -473.873629 -473.917287  28.561 -1487.134834 -1494.462257 -1502.166185 -1392.175152
25541    gdb_25542              c1c(oc(=O)o1)CC=O       4.65160    0.888140    0.800390   3.0418   61.43 -0.2493 -0.0471  0.2023  1334.7148  0.087670 -493.753713 -493.745872 -493.744928 -493.787716  27.115 -1418.449582 -1425.083607 -1432.194539 -1329.876686
25542    gdb_25543        c1c([nH]c(=O)[nH]1)NC=O       3.65433    1.176440    0.889940   6.6434   69.20 -0.1888 -0.0122  0.1766  1196.7158  0.102570 -470.085025 -470.077069 -470.076124 -470.117941  29.178 -1453.204795 -1460.654582 -1468.357882 -1356.852043
25543    gdb_25544           c1c(oc(=O)[nH]1)NC=O       5.63740    0.986830    0.839820   2.0815   63.87 -0.2086 -0.0160  0.1926  1244.4090  0.089905 -489.957878 -489.950134 -489.949189 -489.990639  27.947 -1385.689847 -1392.384113 -1399.494417 -1295.977395
25544    gdb_25545           c1c([nH]c(=O)o1)NC=O       3.76653    1.177980    0.897340   6.7224   64.32 -0.2122 -0.0259  0.1864  1173.3027  0.090287 -489.955545 -489.948025 -489.947080 -489.988137  27.499 -1384.225868 -1391.060696 -1398.171001 -1294.407367
25545    gdb_25546              c1c(oc(=O)o1)NC=O       5.72598    1.002520    0.853150   4.1935   58.98 -0.2348 -0.0293  0.2055  1214.3128  0.077534 -509.826193 -509.818824 -509.817880 -509.858685  26.321 -1315.327262 -1321.368292 -1327.886228 -1232.183575
25546    gdb_25547        c1c([nH]c(=O)[nH]1)OC=O       6.03385    0.854280    0.773530   2.5345   62.78 -0.2118 -0.0215  0.1903  1350.4838  0.089103 -489.949725 -489.941679 -489.940734 -489.983108  28.497 -1380.573766 -1387.078524 -1394.188829 -1291.251625
25547    gdb_25548           c1c(oc(=O)[nH]1)OC=O       4.97715    0.941890    0.817460   4.6128   58.58 -0.2326 -0.0258  0.2068  1275.9155  0.076578 -509.821448 -509.813623 -509.812679 -509.855820  26.972 -1312.349732 -1318.104617 -1324.622553 -1230.385762
25548    gdb_25549           c1c([nH]c(=O)o1)OC=O       6.31301    0.855830    0.777140   1.7416   58.71 -0.2366 -0.0333  0.2033  1328.9641  0.076730 -509.818605 -509.810938 -509.809993 -509.851705  26.913 -1310.565724 -1316.419756 -1322.937064 -1227.803562
25549    gdb_25550              c1c(oc(=O)o1)OC=O       5.87489    0.892890    0.808630   3.1581   54.84 -0.2643 -0.0383  0.2260  1279.6534  0.064332 -529.688787 -529.681442 -529.680498 -529.722157  25.246 -1241.374699 -1246.542236 -1252.467176 -1165.519529
25550    gdb_25551                 N=C1OC=CN1CC=O       3.42431    1.109000    0.891330   3.1077   68.97 -0.2033 -0.0369  0.1664  1236.2042  0.111796 -453.965725 -453.957452 -453.956508 -454.000247  29.346 -1526.947143 -1535.087189 -1543.384113 -1425.224796
25551    gdb_25552           c1cn(c(=O)[nH]1)CC=O       3.38054    1.114170    0.886580   4.1514   67.90 -0.2051 -0.0356  0.1696  1237.8055  0.112501 -454.004607 -453.996323 -453.995378 -454.038663  29.501 -1551.345948 -1559.479092 -1567.775388 -1449.331182
25552    gdb_25553                c1coc(=O)n1CC=O       3.48329    1.105160    0.888210   3.5033   63.84 -0.2285 -0.0467  0.1818  1220.9803  0.100097 -473.874065 -473.866093 -473.865149 -473.908020  27.944 -1481.700606 -1489.140980 -1496.844908 -1386.360026
25553    gdb_25554             c1coc(=NCC=O)[nH]1       7.12519    0.738990    0.672300   6.2251   70.84 -0.2026 -0.0100  0.1926  1556.2947  0.110957 -453.963601 -453.954832 -453.953887 -453.999757  29.973 -1525.614314 -1533.443116 -1541.739412 -1424.917317
25554    gdb_25555                c1coc(=NCC=O)o1       7.01452    0.751130    0.685810   5.4799   66.42 -0.2303 -0.0186  0.2116  1519.3398  0.098970 -473.832417 -473.824194 -473.823250 -473.867833  28.123 -1455.566111 -1462.848981 -1470.552909 -1361.142322
25555    gdb_25556                 N=COCC1=CC=CN1       3.76612    0.939000    0.892220   1.9389   77.50 -0.2131  0.0190  0.2321  1343.4310  0.137519 -418.037450 -418.029019 -418.028075 -418.072116  30.335 -1708.288458 -1718.107092 -1727.590008 -1593.541535
25556    gdb_25557                 N=COCC1=CC=CO1       4.06618    0.958870    0.848890   3.6165   74.17 -0.2337 -0.0041  0.2296  1341.5649  0.124850 -437.903789 -437.895592 -437.894647 -437.938324  29.028 -1636.685917 -1645.762834 -1654.652127 -1528.594354
25557    gdb_25558                 N=COCC1=CN=CN1       4.26160    0.928810    0.825340   5.7162   72.93 -0.2299  0.0107  0.2407  1355.9826  0.125989 -434.090763 -434.082492 -434.081547 -434.125484  29.082 -1593.138674 -1602.168529 -1611.057821 -1484.803638
25558    gdb_25559                 N=COCC1=CN=CO1       4.27871    0.947430    0.839870   3.3360   69.75 -0.2562 -0.0186  0.2376  1326.2670  0.113564 -453.962806 -453.954797 -453.953853 -453.997191  27.713 -1525.115444 -1533.421153 -1541.718077 -1423.307129
25559    gdb_25560                 N=COCC1=NC=CN1       6.19618    0.808430    0.718350   1.2862   73.76 -0.2224  0.0056  0.2279  1497.9567  0.125749 -434.097532 -434.089011 -434.088067 -434.133991  29.161 -1597.386283 -1606.259260 -1615.149180 -1490.141857
25560    gdb_25561                 N=COCC1=NC=CO1       3.95777    0.957600    0.901790   3.1791   69.34 -0.2562 -0.0190  0.2372  1295.6911  0.113482 -453.963760 -453.955714 -453.954769 -453.998384  27.818 -1525.714087 -1533.996579 -1542.292875 -1424.055747
25561    gdb_25562              c1cc([nH]c1)CCC=O       5.89963    0.697620    0.651780   1.4797   80.78 -0.2041 -0.0247  0.1794  1665.0363  0.147943 -401.996089 -401.987255 -401.986311 -402.031437  31.555 -1830.938230 -1841.393158 -1851.469070 -1710.241894
25562    gdb_25563                 c1cc(oc1)CCC=O       6.09200    0.702630    0.664320   2.6397   76.91 -0.2220 -0.0246  0.1974  1630.4597  0.135382 -421.866251 -421.857708 -421.856764 -421.901259  30.133 -1761.734655 -1771.483635 -1780.966551 -1647.562530
25563    gdb_25564              c1c([nH]cn1)CCC=O       6.19408    0.693100    0.649540   1.2253   76.16 -0.2248 -0.0308  0.1940  1642.7698  0.136780 -418.054833 -418.046255 -418.045311 -418.089869  30.083 -1719.196447 -1728.922837 -1738.405753 -1604.681703
25564    gdb_25565                 c1c(ocn1)CCC=O       6.35470    0.697640    0.662760   1.8424   72.40 -0.2439 -0.0317  0.2122  1608.7856  0.124132 -437.926093 -437.917732 -437.916788 -437.961004  28.815 -1650.681877 -1659.655883 -1668.545803 -1542.826258
25565    gdb_25566              c1cnc([nH]1)CCC=O       6.47711    0.698880    0.652930   4.3753   76.34 -0.2242 -0.0205  0.2036  1639.9987  0.136582 -418.058187 -418.049596 -418.048652 -418.093444  30.173 -1721.301113 -1731.019345 -1740.502261 -1606.925047
25566    gdb_25567                 c1coc(n1)CCC=O       6.76301    0.703270    0.652630   3.3482   71.85 -0.2461 -0.0254  0.2207  1618.0809  0.123885 -437.928267 -437.919857 -437.918913 -437.963430  28.937 -1652.046082 -1660.989340 -1669.879260 -1544.348595
25567    gdb_25568              c1cc([nH]c1)NCC=O       6.31951    0.708450    0.667850   2.2074   76.63 -0.2017 -0.0295  0.1721  1620.2505  0.136360 -418.033926 -418.025183 -418.024238 -418.069384  31.118 -1706.077117 -1715.699967 -1725.182256 -1591.827181
25568    gdb_25569                 c1cc(oc1)NCC=O       4.06309    1.031090    0.847760   3.1583   72.73 -0.1920 -0.0235  0.1685  1299.6893  0.123837 -437.906483 -437.898122 -437.897178 -437.940915  30.109 -1638.376426 -1647.350432 -1656.240352 -1530.220230
25569    gdb_25570              c1c([nH]cn1)NCC=O       6.63382    0.704580    0.667140   2.4095   72.27 -0.2181 -0.0365  0.1817  1596.5407  0.125143 -434.091851 -434.083344 -434.082399 -434.126983  29.714 -1593.821404 -1602.703167 -1611.592459 -1485.744274
25570    gdb_25571                 c1c(ocn1)NCC=O       7.00070    0.731260    0.680180   0.4124   69.74 -0.2132 -0.0388  0.1745  1544.4805  0.112506 -453.965247 -453.956946 -453.956002 -454.000100  28.724 -1526.647193 -1534.769670 -1543.066594 -1425.132552
25571    gdb_25572              c1cnc([nH]1)NCC=O       6.76333    0.725000    0.676400   2.8289   72.95 -0.2043 -0.0372  0.1672  1576.2133  0.125019 -434.098744 -434.090191 -434.089246 -434.133942  30.016 -1598.146824 -1606.999721 -1615.889013 -1490.111109
25572    gdb_25573                 c1coc(n1)NCC=O       4.41002    0.979140    0.832800   3.8843   68.29 -0.2142 -0.0231  0.1911  1304.7489  0.112647 -453.975190 -453.967020 -453.966076 -454.009227  28.899 -1532.886515 -1541.091195 -1549.388119 -1430.859827
25573    gdb_25574              c1cc([nH]c1)OCC=O       4.11402    0.980700    0.843930   2.9778   72.71 -0.1932 -0.0335  0.1597  1318.1497  0.123889 -437.910798 -437.902464 -437.901519 -437.944891  30.282 -1641.084127 -1650.075076 -1658.964369 -1532.715205
25574    gdb_25575                 c1cc(oc1)OCC=O       6.93518    0.761370    0.696210   2.1436   69.29 -0.2104 -0.0381  0.1723  1519.4596  0.110738 -457.779921 -457.771440 -457.770495 -457.816086  28.989 -1571.228570 -1579.238723 -1587.535019 -1470.897411
25575    gdb_25576              c1c([nH]cn1)OCC=O       4.20870    0.978710    0.845010   4.3428   68.27 -0.2130 -0.0404  0.1726  1296.4965  0.112646 -453.967846 -453.959744 -453.958800 -454.001911  28.785 -1528.278089 -1536.525440 -1544.822364 -1426.268971
25576    gdb_25577                 c1c(ocn1)OCC=O       7.20172    0.749980    0.697110   0.5883   64.96 -0.2368 -0.0451  0.1917  1500.5698  0.099543 -473.837884 -473.829660 -473.828716 -473.873132  27.590 -1458.996703 -1466.278945 -1473.982873 -1364.467492
25577    gdb_25578              c1cnc([nH]1)OCC=O       7.24342    0.758410    0.689470   4.0156   68.47 -0.2134 -0.0349  0.1785  1523.1402  0.112220 -453.978597 -453.970184 -453.969240 -454.013651  29.053 -1535.024438 -1543.076634 -1551.373558 -1433.635927
25578    gdb_25579                 c1coc(n1)OCC=O       7.43275    0.766320    0.697720   2.5438   64.51 -0.2350 -0.0415  0.1935  1492.8578  0.099931 -473.847642 -473.839562 -473.838617 -473.882211  27.505 -1465.119936 -1472.492539 -1480.195840 -1370.164646
25579    gdb_25580              c1cc([nH]c1)CNC=O       3.71757    1.138390    0.931020   2.8003   75.90 -0.1998  0.0146  0.2144  1231.4913  0.138600 -418.074074 -418.065969 -418.065025 -418.107221  30.136 -1731.270348 -1741.293549 -1750.776465 -1615.570239
25580    gdb_25581                 c1cc(oc1)CNC=O       4.61906    0.880020    0.803760   3.3046   72.89 -0.2277  0.0056  0.2333  1391.4739  0.125438 -437.937240 -437.929019 -437.928075 -437.972215  29.145 -1657.676720 -1666.738578 -1675.628498 -1549.861261
25581    gdb_25582              c1c([nH]cn1)CNC=O       3.81966    1.140480    0.935880   4.0028   71.27 -0.2208  0.0066  0.2273  1203.2902  0.127376 -434.133285 -434.125397 -434.124453 -434.166290  28.707 -1619.821612 -1629.091803 -1637.981723 -1510.409770
25582    gdb_25583                 c1c(ocn1)CNC=O       4.64262    0.889240    0.812960   3.6488   68.37 -0.2497 -0.0095  0.2402  1357.1790  0.114139 -453.996637 -453.988593 -453.987649 -454.031514  27.861 -1546.344701 -1554.628447 -1562.925371 -1444.845120
25583    gdb_25584              c1cnc([nH]1)CNC=O       3.79147    1.171110    0.955470   2.2328   71.23 -0.2181  0.0078  0.2259  1188.5838  0.127300 -434.135971 -434.128098 -434.127153 -434.168939  28.791 -1621.507101 -1630.786704 -1639.675997 -1512.072042
25584    gdb_25585                 c1coc(n1)CNC=O       6.52645    0.808110    0.722260   4.0034   68.47 -0.2527 -0.0099  0.2429  1460.0295  0.113779 -454.000365 -453.992268 -453.991324 -454.035212  28.013 -1548.684054 -1556.934543 -1565.231467 -1447.165648
25585    gdb_25586              c1cc([nH]c1)COC=O       3.93858    0.891440    0.867660   3.1351   73.08 -0.2185  0.0043  0.2228  1354.5383  0.125216 -437.940387 -437.932094 -437.931150 -437.975161  29.397 -1659.651491 -1668.668168 -1677.558088 -1551.709903
25586    gdb_25587                 c1cc(oc1)COC=O       4.34937    0.918850    0.820540   4.3639   69.79 -0.2385 -0.0106  0.2279  1349.0804  0.112641 -457.807411 -457.799422 -457.798478 -457.841697  28.004 -1588.478793 -1596.797679 -1605.094603 -1486.968544
25587    gdb_25588              c1c([nH]cn1)COC=O       4.53369    0.895260    0.798330   6.2070   68.40 -0.2351 -0.0040  0.2311  1361.5539  0.113730 -453.993736 -453.985640 -453.984696 -454.028376  28.087 -1544.524297 -1552.775413 -1561.072337 -1442.875997
25588    gdb_25589                 c1c(ocn1)COC=O       4.59714    0.904130    0.811000   3.4290   65.38 -0.2624 -0.0247  0.2377  1336.0236  0.101313 -473.866113 -473.858292 -473.857348 -473.900388  26.708 -1476.710655 -1484.245783 -1491.949711 -1381.570878
25589    gdb_25590              c1cnc([nH]1)COC=O       4.36529    0.905940    0.839570   2.0844   68.35 -0.2336 -0.0055  0.2281  1338.3112  0.113832 -454.000419 -453.992375 -453.991431 -454.035100  28.033 -1548.717940 -1557.001686 -1565.298610 -1447.095367
25590    gdb_25591                 c1coc(n1)COC=O       4.24510    0.908740    0.863570   4.0826   65.04 -0.2607 -0.0244  0.2364  1311.9841  0.101167 -473.866583 -473.858691 -473.857747 -473.901303  26.836 -1477.005584 -1484.496159 -1492.200087 -1382.145048
25591    gdb_25592                 N=COCC1=CNC=C1       4.06148    0.925220    0.824470   3.7372   76.53 -0.2125  0.0279  0.2404  1382.5318  0.137510 -418.034717 -418.026283 -418.025339 -418.069436  30.444 -1706.573476 -1716.390227 -1725.873143 -1591.859811
25592    gdb_25593                 N=COCC1=CNC=N1       6.40014    0.770840    0.690960   2.0767   73.61 -0.2264  0.0208  0.2472  1544.8654  0.125710 -434.095943 -434.087435 -434.086491 -434.131916  29.286 -1596.389171 -1605.270306 -1614.160226 -1488.839776
25593    gdb_25594                 N=COCC1=COC=C1       4.25373    0.921160    0.808150   3.5683   72.27 -0.2316  0.0113  0.2430  1374.8955  0.124947 -437.900713 -437.892558 -437.891614 -437.935057  29.016 -1634.755699 -1643.858972 -1652.748892 -1526.544282
25594    gdb_25595                 N=COCC1=COC=N1       6.51377    0.768850    0.690650   1.8061   69.27 -0.2496 -0.0016  0.2479  1526.1934  0.113196 -453.963252 -453.955015 -453.954071 -453.998433  27.955 -1525.395313 -1533.557950 -1541.854874 -1424.086495
25595    gdb_25596                c1c[nH]cc1CCC=O       5.91664    0.675860    0.640540   4.1107   80.12 -0.2091 -0.0154  0.1937  1692.7985  0.147923 -401.994952 -401.986123 -401.985179 -402.030194  31.637 -1830.224752 -1840.682817 -1850.758729 -1709.461900
25596    gdb_25597              c1c(nc[nH]1)CCC=O       6.22138    0.692210    0.655290   5.4032   76.21 -0.2257 -0.0133  0.2124  1641.2005  0.136684 -418.057819 -418.049270 -418.048326 -418.092723  30.193 -1721.070189 -1730.814777 -1740.297693 -1606.472613
25597    gdb_25598                   c1cocc1CCC=O       6.16662    0.676790    0.634490   2.0411   75.39 -0.2286 -0.0239  0.2047  1673.4299  0.135524 -421.861866 -421.853327 -421.852382 -421.896863  30.123 -1758.983028 -1768.734518 -1778.216806 -1644.804000
25598    gdb_25599                 c1c(nco1)CCC=O       6.35721    0.688340    0.653550   2.8839   71.71 -0.2449 -0.0224  0.2224  1623.6151  0.124184 -437.925862 -437.917543 -437.916599 -437.960613  28.845 -1650.536923 -1659.537284 -1668.427204 -1542.580902
25599    gdb_25600                c1c[nH]cc1NCC=O       3.83742    0.992010    0.826420   2.4646   76.12 -0.1854 -0.0215  0.1639  1344.0570  0.136579 -418.034216 -418.025692 -418.024747 -418.068252  31.446 -1706.259094 -1716.019369 -1725.501658 -1591.116840
25600    gdb_25601              c1c(nc[nH]1)NCC=O       4.03107    0.994400    0.829760   1.9815   71.79 -0.1934 -0.0265  0.1670  1317.9741  0.125278 -434.100055 -434.091740 -434.090796 -434.134097  30.034 -1598.969488 -1607.971732 -1616.861652 -1490.208373
25601    gdb_25602                   c1cocc1NCC=O       3.88375    0.989450    0.826660   3.5055   71.67 -0.2043 -0.0297  0.1745  1327.2811  0.124162 -437.901607 -437.893385 -437.892441 -437.935527  29.885 -1635.316692 -1644.377922 -1653.267842 -1526.839211
25602    gdb_25603                 c1c(nco1)NCC=O       4.08004    0.988520    0.828700   1.8650   67.43 -0.2130 -0.0352  0.1778  1303.6008  0.112736 -453.968233 -453.960128 -453.959183 -454.002286  28.692 -1528.520935 -1536.766403 -1545.062700 -1426.504287
25603    gdb_25604                c1c[nH]cc1OCC=O       6.93661    0.730710    0.663830   3.8828   72.88 -0.2023 -0.0287  0.1735  1584.2643  0.123503 -437.908628 -437.900064 -437.899120 -437.943057  30.504 -1639.722433 -1648.569054 -1657.458974 -1531.564354
25604    gdb_25605              c1c(nc[nH]1)OCC=O       7.24399    0.749330    0.681950   5.4658   68.78 -0.2087 -0.0248  0.1840  1532.9169  0.112186 -453.974722 -453.966307 -453.965363 -454.009832  29.020 -1532.592841 -1540.643782 -1548.940706 -1431.239470
25605    gdb_25606                   c1cocc1OCC=O       7.07755    0.729110    0.663780   1.8620   68.42 -0.2222 -0.0372  0.1851  1564.4093  0.111181 -457.775294 -457.767081 -457.766136 -457.809511  28.845 -1568.325086 -1576.503411 -1584.799707 -1466.771540
25606    gdb_25607                 c1c(nco1)OCC=O       7.43971    0.744280    0.679450   2.7020   64.50 -0.2302 -0.0353  0.1949  1516.7307  0.099668 -473.840965 -473.832768 -473.831823 -473.876058  27.642 -1460.930058 -1468.229243 -1475.932543 -1366.303584
25607    gdb_25608                c1c[nH]cc1CNC=O       3.82776    1.022580    0.871170   3.0658   75.09 -0.2052  0.0309  0.2361  1304.0611  0.138185 -418.067318 -418.058933 -418.057989 -418.101626  30.576 -1727.030897 -1736.878396 -1746.361312 -1612.059326
25608    gdb_25609              c1c(nc[nH]1)CNC=O       5.65853    0.808700    0.737950   6.0516   72.48 -0.2340  0.0174  0.2514  1466.0563  0.126759 -434.130485 -434.122257 -434.121313 -434.165695  29.113 -1618.064587 -1627.121424 -1636.011344 -1510.036403
25609    gdb_25610                   c1cocc1CNC=O       3.81386    1.041120    0.885040   3.8102   70.58 -0.2240  0.0118  0.2358  1271.3177  0.125586 -437.933327 -437.925174 -437.924230 -437.967535  29.204 -1655.221277 -1664.325805 -1673.215725 -1546.924519
25610    gdb_25611                 c1c(nco1)CNC=O       4.95725    0.846710    0.780830   3.1250   67.82 -0.2512 -0.0089  0.2423  1397.3697  0.114270 -453.997514 -453.989531 -453.988587 -454.032297  27.809 -1546.895026 -1555.217051 -1563.513975 -1445.336460
25611    gdb_25612                c1c[nH]cc1COC=O       4.26918    0.895740    0.802560   4.2912   71.95 -0.2175  0.0109  0.2284  1383.1286  0.125265 -437.938411 -437.930157 -437.929212 -437.973024  29.450 -1658.411533 -1667.452683 -1676.341975 -1550.368916
25612    gdb_25613              c1c(nc[nH]1)COC=O       4.65594    0.885810    0.790580   4.1367   67.82 -0.2356  0.0069  0.2426  1372.2697  0.113846 -453.999801 -453.991754 -453.990810 -454.034378  28.087 -1548.330139 -1556.612003 -1564.908927 -1446.642306
25613    gdb_25614                   c1cocc1COC=O       4.60322    0.873310    0.775140   4.0744   67.82 -0.2367  0.0021  0.2388  1392.6031  0.112620 -457.804053 -457.796020 -457.795076 -457.838675  28.050 -1586.371617 -1594.662894 -1602.959818 -1485.072212
25614    gdb_25615                 c1c(nco1)COC=O       4.94690    0.862140    0.770630   2.7046   63.74 -0.2585 -0.0097  0.2488  1378.7779  0.101243 -473.866499 -473.858678 -473.857733 -473.900823  26.791 -1476.952873 -1484.488001 -1492.191302 -1381.843844
25615    gdb_25616                 c1ccn(c1)CCC=O       5.84896    0.719870    0.678890   1.5459   80.05 -0.2100 -0.0345  0.1755  1615.8347  0.147830 -401.987390 -401.978687 -401.977743 -402.022624  31.016 -1825.479529 -1836.016660 -1846.092572 -1704.711657
25616    gdb_25617                 c1cn(cn1)CCC=O       6.25840    0.713490    0.671730   1.6590   75.25 -0.2302 -0.0415  0.1887  1599.8184  0.136624 -418.046312 -418.037797 -418.036853 -418.081508  29.623 -1713.849443 -1723.615366 -1733.098282 -1599.435100
25617    gdb_25618              CC#Cc1c(cc[nH]1)C       3.31939    0.980420    0.764070   1.5925   95.77 -0.1866  0.0125  0.1991  1496.3769  0.147334 -364.843175 -364.833528 -364.832584 -364.879570  33.925 -1871.659172 -1881.604562 -1891.680474 -1751.875861
25618    gdb_25619                 CC#Cc1c(cco1)C       3.33364    0.993430    0.772720   0.8807   91.80 -0.2003 -0.0065  0.1938  1469.8549  0.134769 -384.710185 -384.700846 -384.699901 -384.747066  32.474 -1800.477688 -1809.727798 -1819.210087 -1687.736911
25619    gdb_25620              CC#Cc1c(nc[nH]1)C       3.45304    0.972130    0.765800   3.4066   90.80 -0.2010  0.0020  0.2030  1474.7057  0.136046 -380.904542 -380.895168 -380.894224 -380.940630  32.541 -1761.563345 -1770.790865 -1780.273781 -1647.964763
25620    gdb_25621                 CC#Cc1c(nco1)C       3.46585    0.983710    0.773610   2.1321   87.00 -0.2160 -0.0185  0.1974  1449.9899  0.123507 -400.773089 -400.763993 -400.763049 -400.809348  31.180 -1691.346343 -1699.859758 -1708.749678 -1584.592629
25621    gdb_25622              CC#Cc1c(cc[nH]1)N       3.46060    0.981100    0.768850   1.4949   93.03 -0.1693  0.0183  0.1876  1465.6921  0.136690 -380.888936 -380.879592 -380.878648 -380.924045  33.769 -1751.770440 -1761.016785 -1770.499701 -1637.557527
25622    gdb_25623                 CC#Cc1c(cco1)N       3.47479    0.993030    0.776810   1.8068   89.22 -0.1824  0.0003  0.1826  1440.2662  0.124233 -400.756504 -400.747513 -400.746568 -400.791655  32.167 -1680.939106 -1689.518409 -1698.407702 -1573.490113
25623    gdb_25624              CC#Cc1c(nc[nH]1)N       3.60663    0.970910    0.769260   2.7718   88.41 -0.1773  0.0089  0.1862  1446.7070  0.125478 -396.954085 -396.945027 -396.944082 -396.989221  32.326 -1644.047852 -1652.584485 -1661.473777 -1536.229256
25624    gdb_25625                 CC#Cc1c(nco1)N       3.62097    0.980990    0.776180   2.0231   84.76 -0.1914 -0.0111  0.1803  1423.2695  0.112929 -416.822759 -416.813964 -416.813020 -416.857973  30.936 -1573.910544 -1581.723658 -1590.020582 -1472.878457
25625    gdb_25626              CC#Cc1c(cc[nH]1)O       3.53929    0.981890    0.772360   2.6075   88.56 -0.1812  0.0116  0.1928  1441.9815  0.124213 -400.767113 -400.758032 -400.757088 -400.802236  32.608 -1687.596349 -1696.119176 -1705.009096 -1580.129785
25626    gdb_25627              CC#Cc1c(nc[nH]1)O       3.65423    0.965890    0.767630   2.5828   84.13 -0.1893  0.0041  0.1934  1434.3642  0.113215 -416.832391 -416.823661 -416.822716 -416.867334  30.960 -1579.954710 -1587.808613 -1596.104910 -1478.752569
25627    gdb_25628                 CC#Cc1c(nco1)O       3.67297    0.976070    0.774880   0.4295   80.68 -0.2040 -0.0180  0.1860  1410.2501  0.100578 -436.699239 -436.690747 -436.689803 -436.734165  29.602 -1508.671571 -1515.786268 -1523.490196 -1414.196326
25628    gdb_25629                CC#Cc1cc[nH]c1C       3.41989    0.961640    0.757680   2.0732   93.50 -0.1880  0.0263  0.2144  1504.1472  0.147399 -364.843212 -364.833622 -364.832678 -364.879257  33.913 -1871.682389 -1881.663548 -1891.739460 -1751.679451
25629    gdb_25630              CC#Cc1c([nH]cn1)C       3.43298    0.981070    0.770350   3.6752   89.16 -0.1988  0.0165  0.2154  1469.2828  0.136072 -380.901387 -380.892078 -380.891134 -380.937037  32.500 -1759.583554 -1768.851862 -1778.334778 -1645.710123
25630    gdb_25631                   CC#Cc1ccoc1C       3.50333    0.954890    0.757450   0.6949   88.75 -0.2040  0.0053  0.2093  1488.0977  0.134790 -384.712148 -384.702812 -384.701868 -384.748691  32.536 -1801.709488 -1810.961481 -1820.444397 -1688.756613
25631    gdb_25632                 CC#Cc1c(ocn1)C       3.51649    0.972670    0.769230   2.0326   84.55 -0.2160 -0.0061  0.2100  1455.0023  0.123480 -400.772048 -400.762974 -400.762030 -400.807627  31.213 -1690.693106 -1699.220326 -1708.110246 -1583.512686
25632    gdb_25633                CC#Cc1cc[nH]c1N       3.56804    0.963820    0.764000   2.1102   89.97 -0.1751  0.0339  0.2090  1471.6228  0.136720 -380.889202 -380.879851 -380.878907 -380.924613  33.596 -1751.937357 -1761.179310 -1770.662226 -1637.913952
25633    gdb_25634              CC#Cc1c([nH]cn1)N       3.57593    0.982760    0.776150   3.8441   85.90 -0.1861  0.0251  0.2112  1437.5817  0.125332 -396.946818 -396.937737 -396.936793 -396.982009  32.181 -1639.487744 -1648.009944 -1656.899864 -1531.703661
25634    gdb_25635                   CC#Cc1ccoc1N       3.68229    0.956870    0.763810   1.5442   85.78 -0.1802  0.0229  0.2031  1455.5661  0.124088 -400.760463 -400.751400 -400.750456 -400.795725  32.377 -1683.423414 -1691.957537 -1700.847457 -1576.044074
25635    gdb_25636                 CC#Cc1c(ocn1)N       3.68670    0.973840    0.774800   3.0441   81.93 -0.1928  0.0112  0.2041  1423.6373  0.112644 -416.819505 -416.810659 -416.809715 -416.854410  31.094 -1571.868629 -1579.649741 -1587.946665 -1470.642643
25636    gdb_25637                CC#Cc1cc[nH]c1O       3.67672    0.965750    0.768520   1.0244   85.44 -0.1795  0.0362  0.2157  1446.9783  0.124221 -400.768745 -400.759683 -400.758739 -400.803796  32.625 -1688.620444 -1697.155194 -1706.045114 -1581.108699
25637    gdb_25638              CC#Cc1c([nH]cn1)O       3.67159    0.983540    0.779510   2.8483   81.47 -0.1917  0.0267  0.2183  1414.6911  0.112843 -416.825279 -416.816484 -416.815540 -416.860128  31.173 -1575.491866 -1583.304981 -1591.601905 -1474.230739
25638    gdb_25639              CC#Cc1cc(c[nH]1)C       6.22966    0.720590    0.651110   1.5892   97.73 -0.1876  0.0106  0.1982  1741.2375  0.147336 -364.842396 -364.832760 -364.831816 -364.878707  33.948 -1871.170342 -1881.122635 -1891.198547 -1751.334321
25639    gdb_25640                 CC#Cc1cc(co1)C       6.50895    0.726880    0.659220   0.7426   93.68 -0.2018 -0.0084  0.1934  1711.4996  0.134793 -384.709357 -384.700026 -384.699082 -384.746126  32.490 -1799.958111 -1809.213241 -1818.696157 -1687.147053
25640    gdb_25641              CC#Cc1cc(c[nH]1)N       6.33223    0.724250    0.653130   1.6931   94.44 -0.1727  0.0119  0.1846  1697.8562  0.136379 -380.885870 -380.876361 -380.875417 -380.921989  33.978 -1749.846497 -1758.989303 -1768.472219 -1636.267368
25641    gdb_25642                 CC#Cc1cc(co1)N       6.59311    0.731470    0.661710   1.5277   90.33 -0.1885 -0.0067  0.1817  1667.3635  0.123950 -400.753085 -400.743964 -400.743019 -400.788812  32.386 -1678.793653 -1687.291380 -1696.180672 -1571.706105
25642    gdb_25643              CC#Cc1cc(c[nH]1)O       6.42583    0.722370    0.652010   1.6304   89.55 -0.1817  0.0068  0.1885  1669.9615  0.123871 -400.763669 -400.754419 -400.753474 -400.799259  32.945 -1685.435208 -1693.851986 -1702.741279 -1578.261691
25643    gdb_25644              CC#Cc1[nH]cc(n1)C       5.97570    0.754470    0.675520   3.2971   92.76 -0.2028 -0.0035  0.1993  1673.1123  0.135819 -380.902158 -380.892784 -380.891840 -380.938317  32.649 -1760.067364 -1769.294883 -1778.777799 -1646.513335
25644    gdb_25645                 CC#Cc1nc(co1)C       6.23800    0.760610    0.683710   1.0647   88.56 -0.2205 -0.0244  0.1961  1644.4270  0.123286 -400.770108 -400.761017 -400.760072 -400.805818  31.305 -1689.475739 -1697.992291 -1706.881583 -1582.377523
25645    gdb_25646              CC#Cc1[nH]cc(n1)N       6.06588    0.760080    0.678910   2.9464   90.06 -0.1812 -0.0022  0.1790  1628.8427  0.125127 -396.949788 -396.940661 -396.939717 -396.985316  32.489 -1641.351446 -1649.844780 -1658.734700 -1533.778833
25646    gdb_25647                 CC#Cc1nc(co1)N       6.30642    0.767600    0.687770   1.1845   85.74 -0.1980 -0.0229  0.1751  1598.9486  0.112529 -416.817531 -416.808651 -416.807707 -416.853665  31.150 -1570.629927 -1578.389703 -1586.686627 -1470.175148
25647    gdb_25648              CC#Cc1[nH]cc(n1)O       6.14708    0.759470    0.678830   3.0700   85.24 -0.1934 -0.0089  0.1844  1600.4934  0.112925 -416.830733 -416.821984 -416.821039 -416.865962  31.127 -1578.914300 -1586.756280 -1595.052577 -1477.891627
25648    gdb_25649                 CC#Cc1nc(co1)O       6.39698    0.766620    0.687520   1.7087   81.17 -0.2118 -0.0309  0.1809  1571.3188  0.100241 -436.696793 -436.688252 -436.687308 -436.732730  29.797 -1507.136683 -1514.220633 -1521.924561 -1413.295850
25649    gdb_25650                 CC#Cc1ccn(c1)C       6.02740    0.730010    0.656590   2.2719   95.37 -0.1918  0.0235  0.2153  1723.4105  0.147381 -364.832433 -364.822856 -364.821911 -364.869164  33.360 -1864.918470 -1874.907786 -1884.983070 -1745.346002
25650    gdb_25651                 CC#Cc1cn(cn1)C       6.46226    0.737620    0.667600   3.7685   90.86 -0.2026  0.0126  0.2152  1686.5842  0.136068 -380.890950 -380.881603 -380.880659 -380.927249  31.997 -1753.034243 -1762.278705 -1771.761621 -1639.568065
25651    gdb_25652              CC#Cc1ccc([nH]1)C       5.40597    0.750820    0.664720   1.8551   98.55 -0.1836  0.0107  0.1943  1707.6178  0.147336 -364.844812 -364.835187 -364.834242 -364.881488  33.834 -1872.686404 -1882.645599 -1892.720884 -1753.079423
25652    gdb_25653                 CC#Cc1ccc(o1)C       5.27379    0.776590    0.682670   0.1097   94.65 -0.1969 -0.0075  0.1894  1656.8505  0.134681 -384.713828 -384.704520 -384.703575 -384.750044  32.461 -1802.763704 -1812.033266 -1821.515555 -1689.605633
25653    gdb_25654              CC#Cc1ccc([nH]1)N       5.54904    0.752360    0.666460   1.9906   95.21 -0.1710  0.0168  0.1877  1669.0767  0.136483 -380.889421 -380.879976 -380.879031 -380.925496  33.643 -1752.074781 -1761.257748 -1770.740037 -1638.468042
25654    gdb_25655                 CC#Cc1ccc(o1)N       5.40613    0.780330    0.685320   1.5693   92.43 -0.1757  0.0041  0.1798  1616.3420  0.123850 -400.761146 -400.752024 -400.751079 -400.796798  32.388 -1683.852003 -1692.349102 -1701.238395 -1576.717391
25655    gdb_25656              CC#Cc1ccc([nH]1)O       5.61971    0.752670    0.666530   1.0843   89.94 -0.1746  0.0172  0.1918  1640.6198  0.123896 -400.768046 -400.758826 -400.757881 -400.804339  32.793 -1688.181815 -1696.617419 -1705.506711 -1581.449437
25656    gdb_25657              CC#Cc1cnc([nH]1)C       5.96095    0.744920    0.667690   3.5533   92.99 -0.2002  0.0004  0.2007  1683.0892  0.135977 -380.905984 -380.896563 -380.895619 -380.942202  32.534 -1762.468213 -1771.666240 -1781.149156 -1648.951207
25657    gdb_25658                 CC#Cc1cnc(o1)C       5.78067    0.770210    0.685470   1.9584   89.16 -0.2149 -0.0190  0.1959  1632.9119  0.123350 -400.776172 -400.767024 -400.766080 -400.812406  31.231 -1693.280953 -1701.761737 -1710.651657 -1586.511552
25658    gdb_25659                 CC#Cc1cnc(o1)N       5.97960    0.774010    0.688650   2.0034   86.33 -0.1947 -0.0055  0.1892  1591.3500  0.112827 -416.828238 -416.819437 -416.818492 -416.863598  31.012 -1577.348666 -1585.158015 -1593.454311 -1476.408195
25659    gdb_25660              CC#Cc1cnc([nH]1)O       6.27713    0.747310    0.670610   2.2054   84.16 -0.1936  0.0056  0.1992  1614.2459  0.113117 -416.836303 -416.827536 -416.826592 -416.872134  30.980 -1582.409526 -1590.240210 -1598.537134 -1481.764612
25660    gdb_25661                 CC#Cc1cnc(o1)O       6.13017    0.772140    0.688720   0.9467   80.76 -0.2089 -0.0132  0.1958  1566.8822  0.100685 -436.704855 -436.696421 -436.695476 -436.740009  29.420 -1512.195661 -1519.346754 -1527.050054 -1417.863488
25661    gdb_25662              CC#Cc1[nH]c(cn1)C       5.76563    0.758210    0.675740   3.7791   93.47 -0.2010 -0.0034  0.1976  1671.0917  0.136023 -380.901791 -380.892453 -380.891509 -380.937872  32.449 -1759.837068 -1769.087178 -1778.570094 -1646.234093
25662    gdb_25663                 CC#Cc1ncc(o1)C       5.59317    0.784710    0.694120   1.8341   89.49 -0.2172 -0.0235  0.1937  1620.5342  0.123337 -400.771870 -400.762772 -400.761828 -400.808538  31.181 -1690.581410 -1699.093569 -1707.983489 -1584.084347
25663    gdb_25664              CC#Cc1[nH]c(cn1)N       5.90305    0.760410    0.677750   3.6765   90.21 -0.1879  0.0018  0.1897  1631.9741  0.125129 -396.945667 -396.936501 -396.935557 -396.981277  32.237 -1638.765481 -1647.234343 -1656.124263 -1531.244324
25664    gdb_25665                 CC#Cc1ncc(o1)N       5.71367    0.789430    0.697150   2.7400   87.64 -0.1931 -0.0138  0.1794  1579.3116  0.112377 -416.818044 -416.809109 -416.808165 -416.853902  31.155 -1570.951839 -1578.677102 -1586.974026 -1470.323868
25665    gdb_25666              CC#Cc1[nH]c(cn1)O       5.96124    0.761380    0.678010   2.7902   85.18 -0.1919  0.0011  0.1930  1602.8614  0.112550 -416.823217 -416.814295 -416.813351 -416.858511  31.366 -1574.197943 -1581.931364 -1590.228288 -1473.216057
25666    gdb_25667                   CC#Cc1cccn1C       3.62592    0.989570    0.785120   1.9983   95.46 -0.1883  0.0090  0.1973  1459.5638  0.147458 -364.834708 -364.825157 -364.824213 -364.871378  33.204 -1866.346053 -1876.351684 -1886.427596 -1746.735307
25667    gdb_25668                   CC#Cc1cncn1C       3.67791    0.986210    0.785340   4.0836   89.78 -0.2050 -0.0020  0.2030  1438.8431  0.136295 -380.894145 -380.884808 -380.883864 -380.930788  31.834 -1755.039134 -1764.289872 -1773.772788 -1641.788820
25668    gdb_25669                   CC#Cc1nccn1C       3.62489    1.010230    0.797980   3.8450   90.57 -0.2059 -0.0046  0.2014  1425.9098  0.136158 -380.892088 -380.882808 -380.881864 -380.928085  31.867 -1753.748348 -1763.034854 -1772.517770 -1640.092663
25669    gdb_25670                   CC#Cc1ccccc1       5.51690    0.824400    0.720450   0.4491   98.07 -0.2197 -0.0210  0.1986  1558.6659  0.137408 -347.607913 -347.599533 -347.598589 -347.642667  30.455 -1872.976941 -1882.829459 -1892.312375 -1759.157476
25670    gdb_25671                   CC#Cc1ccncc1       5.84665    0.819700    0.722140   3.1108   92.88 -0.2432 -0.0426  0.2006  1532.2834  0.125867 -363.655094 -363.646862 -363.645918 -363.689847  29.304 -1753.979271 -1763.035481 -1771.925401 -1646.536553
25671    gdb_25672                   CC#Cc1cccnc1       5.67540    0.831230    0.728330   2.4918   93.53 -0.2314 -0.0348  0.1966  1524.9843  0.125831 -363.655166 -363.646921 -363.645977 -363.690000  29.353 -1754.024452 -1763.072504 -1771.962424 -1646.632562
25672    gdb_25673                   CC#Cc1cnccn1       5.83621    0.851510    0.746550   1.2769   90.16 -0.2424 -0.0556  0.1869  1480.4094  0.113751 -379.697816 -379.689683 -379.688738 -379.732704  28.433 -1632.183539 -1640.412692 -1648.708989 -1531.202909
25673    gdb_25674                   CC#Cc1cncnc1       5.87312    0.836100    0.735270   3.1681   88.57 -0.2448 -0.0464  0.1983  1493.4401  0.114077 -379.705165 -379.697010 -379.696066 -379.739960  28.415 -1636.795103 -1645.010451 -1653.307375 -1535.756114
25674    gdb_25675                   CC#Cc1ccccn1       5.68241    0.845000    0.739000   1.7817   93.92 -0.2309 -0.0349  0.1961  1512.8114  0.125695 -363.653584 -363.645363 -363.644419 -363.688133  29.368 -1753.031733 -1762.094845 -1770.984765 -1645.461002
25675    gdb_25676                   CC#Cc1ncccn1       5.86962    0.866070    0.758270   0.7566   89.27 -0.2455 -0.0453  0.2003  1467.5559  0.113784 -379.701939 -379.693811 -379.692867 -379.736652  28.431 -1634.770759 -1643.003050 -1651.299974 -1533.680314
25676    gdb_25677                   CC#Cc1cnccn1       5.83596    0.851540    0.746570   1.2751   90.15 -0.2425 -0.0556  0.1869  1480.3777  0.113758 -379.697823 -379.689697 -379.688753 -379.732489  28.432 -1632.187932 -1640.421478 -1648.718402 -1531.067994
25677    gdb_25678                   CC#Cc1ccncn1       6.01942    0.841240    0.741500   3.2001   88.45 -0.2522 -0.0558  0.1964  1485.7055  0.113999 -379.704049 -379.695905 -379.694960 -379.739487  28.342 -1636.094803 -1644.317053 -1652.613350 -1535.459302
25678    gdb_25679                   CC#Cc1ncncn1       6.21315    0.863270    0.761550   2.0424   83.61 -0.2667 -0.0677  0.1991  1439.7910  0.102195 -395.755357 -395.747311 -395.746367 -395.790261  27.411 -1519.686863 -1527.081430 -1534.785358 -1425.093647
25679    gdb_25680               CC#CC1=CNC(=N)O1       5.92305    0.777410    0.690180   3.5847   87.02 -0.1890 -0.0114  0.1776  1584.3705  0.112105 -416.814081 -416.805186 -416.804242 -416.849548  31.221 -1568.465021 -1576.215384 -1584.512308 -1467.591694
25680    gdb_25681          CC#Cc1c[nH]c(=O)[nH]1       6.09958    0.754280    0.674100   4.0192   83.85 -0.1905 -0.0046  0.1859  1603.8453  0.112957 -416.851875 -416.842981 -416.842037 -416.888111  31.265 -1592.181096 -1599.932087 -1608.229011 -1491.790323
25681    gdb_25682             CC#Cc1c[nH]c(=O)o1       6.01833    0.776320    0.690590   4.9334   80.51 -0.2085 -0.0177  0.1908  1560.0876  0.100442 -436.722323 -436.713773 -436.712829 -436.757470  29.760 -1523.156988 -1530.235290 -1537.939218 -1428.820423
25682    gdb_25683               CC#CC1=COC(=N)N1       6.31441    0.755880    0.677930   4.0173   84.16 -0.1919 -0.0140  0.1779  1605.8328  0.111906 -416.812750 -416.803723 -416.802779 -416.849189  31.433 -1567.629806 -1575.297339 -1583.594263 -1467.366418
25683    gdb_25684               CC#CC1=COC(=N)O1       6.21371    0.777870    0.694330   4.3175   80.60 -0.2154 -0.0260  0.1894  1561.6329  0.099811 -436.682372 -436.673919 -436.672975 -436.717509  29.503 -1498.087376 -1505.226546 -1512.930474 -1403.744536
25684    gdb_25685             CC#Cc1coc(=O)[nH]1       6.38661    0.753830    0.677100   5.5204   78.29 -0.2128 -0.0198  0.1930  1581.9123  0.100409 -436.721720 -436.713114 -436.712170 -436.757834  29.847 -1522.778600 -1529.821761 -1537.525689 -1429.048836
25685    gdb_25686                CC#Cc1coc(=O)o1       6.29624    0.775720    0.693630   5.5062   74.94 -0.2332 -0.0332  0.2000  1538.5673  0.088003 -456.591228 -456.583005 -456.582061 -456.626243  28.227 -1453.164634 -1459.559579 -1466.670511 -1365.482802
25686    gdb_25687              CC#Cc1cc([nH]c1)C       6.13149    0.715810    0.646140   2.1717   95.15 -0.1887  0.0257  0.2145  1749.4863  0.147323 -364.842325 -364.832683 -364.831739 -364.878800  33.971 -1871.125789 -1881.074317 -1891.150229 -1751.392679
25687    gdb_25688              CC#Cc1c[nH]c(n1)C       5.90195    0.748330    0.669680   3.3667   90.57 -0.1990  0.0164  0.2154  1682.6949  0.135786 -380.902893 -380.893468 -380.892523 -380.939394  32.705 -1760.528583 -1769.724100 -1779.206388 -1647.189162
25688    gdb_25689              CC#Cc1cc([nH]c1)N       6.29979    0.716640    0.647620   1.8820   90.82 -0.1825  0.0276  0.2101  1709.4440  0.136435 -380.886775 -380.877256 -380.876312 -380.923537  33.683 -1750.414393 -1759.550924 -1769.033840 -1637.238752
25689    gdb_25690              CC#Cc1c[nH]c(n1)N       6.04325    0.752710    0.673060   3.2172   86.72 -0.1879  0.0188  0.2067  1639.2286  0.125175 -396.951781 -396.942657 -396.941712 -396.987369  32.425 -1642.602071 -1651.097288 -1659.986581 -1535.067109
25690    gdb_25691              CC#Cc1cc([nH]c1)O       6.41682    0.716970    0.647520   1.2474   86.00 -0.1816  0.0256  0.2073  1678.3499  0.123807 -400.765196 -400.755930 -400.754986 -400.800860  33.020 -1686.393414 -1694.800153 -1703.690073 -1579.266333
25691    gdb_25692              CC#Cc1c[nH]c(n1)O       6.15447    0.752350    0.673210   2.0343   81.71 -0.1951  0.0143  0.2094  1610.6813  0.112926 -416.833199 -416.824426 -416.823482 -416.868508  31.181 -1580.461738 -1588.288657 -1596.585581 -1479.489264
25692    gdb_25693                 CC#Cc1cc(oc1)C       6.52938    0.714330    0.649090   0.5970   90.12 -0.2057  0.0041  0.2098  1726.5828  0.134761 -384.711404 -384.702052 -384.701107 -384.748004  32.572 -1801.242622 -1810.484574 -1819.966863 -1688.325515
25693    gdb_25694                 CC#Cc1coc(n1)C       6.27879    0.745430    0.671900   1.0299   85.61 -0.2175 -0.0064  0.2110  1661.8546  0.123234 -400.773276 -400.764107 -400.763163 -400.809411  31.396 -1691.463687 -1699.931294 -1708.821214 -1584.632162
25694    gdb_25695                 CC#Cc1cc(oc1)N       6.73245    0.717910    0.651880   1.5478   86.41 -0.1859  0.0101  0.1960  1682.0129  0.123810 -400.757628 -400.748415 -400.747471 -400.793721  32.569 -1681.644426 -1690.084422 -1698.974342 -1574.786546
25695    gdb_25696                 CC#Cc1coc(n1)N       6.47162    0.750930    0.676110   1.4677   81.84 -0.2016  0.0011  0.2027  1616.1631  0.112692 -416.824541 -416.815716 -416.814772 -416.859890  31.177 -1575.028765 -1582.823054 -1591.119978 -1474.081392
25696    gdb_25697                CC#Cc1c[nH]cc1C       3.37591    0.966370    0.758370   1.7969   92.63 -0.1928  0.0250  0.2177  1501.2790  0.147338 -364.840993 -364.831342 -364.830398 -364.877635  34.055 -1870.289947 -1880.232827 -1890.308739 -1750.661631
25697    gdb_25698                CC#Cc1c[nH]cc1N       3.53581    0.970190    0.765720   1.7313   89.76 -0.1789  0.0260  0.2049  1466.8273  0.136585 -380.885755 -380.876355 -380.875411 -380.920845  33.990 -1749.774334 -1758.985538 -1768.468454 -1635.549498
25698    gdb_25699                CC#Cc1c[nH]cc1O       3.63445    0.972810    0.771100   1.7934   85.71 -0.1938  0.0185  0.2122  1440.6227  0.124255 -400.764815 -400.755753 -400.754809 -400.799782  32.727 -1686.154334 -1694.689083 -1703.579003 -1578.589878
25699    gdb_25700                   CC#Cc1cocc1C       3.39564    0.963160    0.757390   1.1073   87.37 -0.2108  0.0029  0.2137  1484.9819  0.134926 -384.707983 -384.698647 -384.697703 -384.744452  32.556 -1799.095913 -1808.347906 -1817.830822 -1686.096603
25700    gdb_25701                   CC#Cc1cocc1N       3.56521    0.967420    0.765240   1.9721   84.48 -0.1970  0.0037  0.2007  1449.6115  0.124236 -400.752834 -400.743791 -400.742847 -400.787754  32.409 -1678.636148 -1687.182821 -1696.072741 -1571.042200
25701    gdb_25702                CC#CCc1ccc[nH]1       4.53338    0.817300    0.709540   2.1932   86.99 -0.1946  0.0486  0.2432  1592.5653  0.148024 -364.829375 -364.820142 -364.819198 -364.865496  32.787 -1862.999547 -1873.204726 -1883.280638 -1743.044299
25702    gdb_25703                   CC#CCc1ccco1       4.22773    0.794250    0.741960   0.4097   83.15 -0.2167  0.0190  0.2357  1575.9956  0.135387 -384.696542 -384.687503 -384.686559 -384.733162  31.472 -1791.916583 -1801.354946 -1810.837862 -1679.012026
25703    gdb_25704                CC#CCc1cnc[nH]1       4.62987    0.809630    0.711610   4.1325   82.40 -0.2157  0.0345  0.2502  1569.9179  0.136843 -380.888253 -380.879248 -380.878304 -380.924190  31.344 -1751.341851 -1760.800922 -1770.283838 -1637.648515
25704    gdb_25705                   CC#CCc1cnco1       4.38353    0.792490    0.739670   2.0830   78.65 -0.2396  0.0030  0.2426  1552.5017  0.124213 -400.756842 -400.748014 -400.747070 -400.793032  30.125 -1681.151204 -1689.832791 -1698.722711 -1574.354193
25705    gdb_25706                CC#CCc1[nH]ccn1       4.84893    0.826740    0.712520   3.8861   82.22 -0.2142  0.0391  0.2533  1558.6469  0.136640 -380.891869 -380.882828 -380.881884 -380.928346  31.473 -1753.610924 -1763.047404 -1772.530320 -1640.256443
25706    gdb_25707                   CC#CCc1ncco1       4.43779    0.810550    0.748340   1.5782   78.58 -0.2391  0.0043  0.2433  1537.2184  0.124030 -400.758522 -400.749654 -400.748710 -400.795461  30.241 -1682.205419 -1690.861906 -1699.751826 -1575.878412
25707    gdb_25708                CC#CCc1cc[nH]c1       4.79734    0.776270    0.673690   1.7877   86.25 -0.2004  0.0500  0.2504  1650.9235  0.147858 -364.826841 -364.817515 -364.816571 -364.863260  33.040 -1861.409440 -1871.556260 -1881.632172 -1741.641189
25708    gdb_25709                CC#CCc1c[nH]cn1       5.01397    0.781290    0.681630   3.4299   81.95 -0.2177  0.0348  0.2526  1616.3131  0.136549 -380.889327 -380.880264 -380.879319 -380.925570  31.622 -1752.015796 -1761.438471 -1770.920759 -1638.514478
25709    gdb_25710                   CC#CCc1ccoc1       4.41323    0.760420    0.699430   0.8494   82.08 -0.2219  0.0206  0.2425  1622.8787  0.135487 -384.693714 -384.684691 -384.683746 -384.730080  31.488 -1790.141987 -1799.590390 -1809.072679 -1677.078043
25710    gdb_25711                   CC#CCc1cocn1       5.06041    0.781350    0.682530   1.6355   77.59 -0.2398  0.0057  0.2455  1596.3072  0.124097 -400.757917 -400.749112 -400.748167 -400.793705  30.250 -1681.825776 -1690.521796 -1699.411089 -1574.776506
25711    gdb_25712                   CC#CCn1cccc1       4.03139    0.784880    0.773610   2.1561   86.73 -0.2009  0.0348  0.2358  1572.9040  0.147747 -364.818207 -364.808993 -364.808049 -364.855183  32.371 -1855.991527 -1866.208628 -1876.284540 -1736.572799
25712    gdb_25713                   CC#CCn1ccnc1       4.52404    0.788660    0.734640   4.2745   82.23 -0.2213  0.0267  0.2479  1567.9989  0.136614 -380.877795 -380.868803 -380.867859 -380.914482  30.939 -1744.779362 -1754.246590 -1763.729506 -1631.556658
25713    gdb_25714              Cc1cc[nH]c1C(=O)C       2.54971    1.544270    0.973320   3.9787   83.80 -0.2170 -0.0312  0.1858  1195.0199  0.147308 -402.022280 -402.013149 -402.012205 -402.056536  33.148 -1847.373318 -1857.641876 -1867.717788 -1725.991742
25714    gdb_25715                 Cc1ccoc1C(=O)C       2.55273    1.567240    0.982840   3.0119   79.54 -0.2352 -0.0456  0.1896  1174.0032  0.134762 -421.891199 -421.882303 -421.881359 -421.925404  31.771 -1777.389750 -1786.917219 -1796.400135 -1662.713735
25715    gdb_25716            Cc1c([nH]cn1)C(=O)C       2.64092    1.515800    0.974720   4.4153   78.98 -0.2339 -0.0428  0.1911  1176.8818  0.135941 -418.082111 -418.073173 -418.072228 -418.116557  31.832 -1736.313638 -1745.814124 -1755.296413 -1621.428663
25716    gdb_25717               Cc1c(ocn1)C(=O)C       2.65053    1.548380    0.989330   2.3461   74.60 -0.2534 -0.0571  0.1963  1150.9152  0.123326 -437.952638 -437.943945 -437.943001 -437.986605  30.574 -1667.339104 -1676.104777 -1684.994697 -1558.891116
25717    gdb_25718            CC(=O)c1c(cc[nH]1)N       2.65435    1.558760    0.989060   3.5497   81.69 -0.1887 -0.0216  0.1671  1156.0025  0.136672 -418.076710 -418.067950 -418.067005 -418.110047  32.949 -1732.924462 -1742.536645 -1752.018933 -1617.343579
25718    gdb_25719               CC(=O)c1c(cco1)N       2.66047    1.595600    1.004350   3.0935   77.32 -0.2060 -0.0338  0.1722  1129.2368  0.124245 -437.946434 -437.937935 -437.936991 -437.979975  31.362 -1663.446038 -1672.333448 -1681.223368 -1554.730731
25719    gdb_25720            CC(=O)c1c(nc[nH]1)N       2.76191    1.544970    0.997520   3.5460   76.86 -0.1982 -0.0291  0.1691  1131.1412  0.125325 -434.141095 -434.132534 -434.131589 -434.174334  31.667 -1624.722457 -1633.570334 -1642.459627 -1515.457453
25720    gdb_25721               CC(=O)c1c(nco1)N       2.76634    1.576720    1.011020   1.7702   72.62 -0.2159 -0.0430  0.1729  1106.5693  0.112739 -454.011409 -454.002983 -454.002039 -454.044991  30.303 -1555.614264 -1563.658302 -1571.955226 -1453.302059
25721    gdb_25722            CC(=O)c1c(cc[nH]1)O       2.72264    1.571290    1.002550   4.8072   76.93 -0.2094 -0.0356  0.1737  1126.7553  0.124669 -437.958187 -437.949858 -437.948914 -437.991460  30.800 -1670.821151 -1679.815238 -1688.705158 -1561.937672
25722    gdb_25723               CC(=O)c1c(cco1)O       2.72523    1.607930    1.017620   2.9530   72.63 -0.2277 -0.0492  0.1785  1100.5664  0.112218 -457.826149 -457.818094 -457.817150 -457.859824  29.163 -1600.237056 -1608.514527 -1616.811451 -1498.343400
25723    gdb_25724            CC(=O)c1c(nc[nH]1)O       2.82642    1.563340    1.012950   5.7840   71.88 -0.2224 -0.0459  0.1765  1100.9853  0.113490 -454.019367 -454.011339 -454.010395 -454.052335  29.301 -1560.607980 -1568.901767 -1577.198691 -1457.910485
25724    gdb_25725               CC(=O)c1c(nco1)O       2.82631    1.595580    1.026300   3.4183   67.70 -0.2418 -0.0609  0.1808  1076.8402  0.100916 -473.887631 -473.879782 -473.878838 -473.920889  27.901 -1490.213393 -1497.730951 -1505.434879 -1394.435440
25725    gdb_25726              Cc1cc[nH]c1C(=O)N       2.59706    1.535390    0.986050   4.0760   79.49 -0.2161 -0.0149  0.2012  1163.1377  0.137595 -418.088916 -418.080297 -418.079353 -418.122424  32.201 -1740.583837 -1750.284498 -1759.767414 -1625.110258
25726    gdb_25727            Cc1c([nH]cn1)C(=O)N       2.69455    1.521130    0.992820   4.8101   74.64 -0.2313 -0.0247  0.2066  1138.9707  0.126111 -434.149171 -434.140748 -434.139804 -434.182515  30.967 -1629.790220 -1638.724693 -1647.614613 -1520.591104
25727    gdb_25728                 Cc1ccoc1C(=O)N       2.61059    1.587510    0.993260   3.2042   74.77 -0.2309 -0.0241  0.2068  1136.9387  0.124113 -437.961753 -437.952757 -437.951812 -437.996933  31.689 -1673.058848 -1681.634386 -1690.523679 -1565.372029
25728    gdb_25729               Cc1c(ocn1)C(=N)N       2.67405    1.573350    0.997480   3.4255   75.47 -0.2279 -0.0271  0.2009  1134.7008  0.125361 -434.116626 -434.108144 -434.107200 -434.150164  31.152 -1609.367940 -1618.265390 -1627.155310 -1500.290560
25729    gdb_25730               Cc1c(ocn1)C(=O)N       2.70784    1.569760    0.999850   3.3725   70.22 -0.2492 -0.0361  0.2130  1113.7101  0.112816 -454.023205 -454.014529 -454.013585 -454.057145  30.456 -1563.016360 -1570.903521 -1579.200445 -1460.928803
25730    gdb_25731             c1nc(c(o1)C(=N)N)N       2.77783    1.602570    1.017680   2.3669   73.29 -0.1970 -0.0175  0.1795  1091.1634  0.114977 -450.173242 -450.165242 -450.164298 -450.205613  30.706 -1496.290818 -1504.601547 -1512.898471 -1392.858509
25731    gdb_25732     NC(=[NH2+])C1=C([O-])C=CN1       2.76831    1.566760    1.003770   5.4655   80.49 -0.1804 -0.0225  0.1580  1116.2943  0.126655 -434.117808 -434.109773 -434.108829 -434.150007  31.522 -1610.109655 -1619.287602 -1628.177522 -1500.192041
25732    gdb_25733     NC(=[NH2+])C1=C([O-])N=CN1       2.87878    1.554520    1.012220   7.6262   75.42 -0.1926 -0.0302  0.1624  1091.6170  0.115150 -450.182708 -450.174731 -450.173787 -450.214949  30.589 -1502.230818 -1510.555980 -1518.852904 -1398.716933
25733    gdb_25734             c1nc(c(o1)C(=N)N)O       2.83882    1.630770    1.036270   5.1042   68.37 -0.2162 -0.0292  0.1870  1057.2628  0.102722 -470.053396 -470.045831 -470.044887 -470.085482  28.654 -1433.357313 -1441.052456 -1448.756384 -1336.483728
25734    gdb_25735            c1c[nH]c(c1N)C(=O)N       2.71116    1.564750    0.999530   3.3314   77.18 -0.1869 -0.0083  0.1786  1122.2692  0.127029 -434.141591 -434.133410 -434.132466 -434.174001  31.936 -1625.033702 -1634.120032 -1643.009952 -1515.248492
25735    gdb_25736               c1coc(c1N)C(=O)N       2.71746    1.611240    1.012820   2.9229   72.57 -0.2015 -0.0160  0.1855  1094.7357  0.114070 -454.014440 -454.006257 -454.005313 -454.046998  31.053 -1557.516244 -1565.712766 -1574.009690 -1454.561469
25736    gdb_25737          c1[nH]c(c(n1)N)C(=O)N       2.82065    1.550900    1.006840   3.8785   72.54 -0.1959 -0.0156  0.1803  1097.9985  0.115558 -450.205802 -450.197764 -450.196820 -450.238217  30.774 -1516.722511 -1525.009395 -1533.306319 -1413.317813
25737    gdb_25738             c1nc(c(o1)C(=O)N)N       2.82412    1.592990    1.019400   2.3593   68.15 -0.2110 -0.0265  0.1845  1071.9398  0.102556 -470.079226 -470.071125 -470.070181 -470.111840  29.993 -1449.565870 -1456.924668 -1464.628596 -1353.023611
25738    gdb_25739            c1c[nH]c(c1O)C(=O)N       2.78901    1.580710    1.012250   5.1094   72.59 -0.2054 -0.0183  0.1872  1092.2346  0.114812 -454.023447 -454.015654 -454.014710 -454.055627  30.104 -1563.168217 -1571.609468 -1579.906392 -1459.976245
25739    gdb_25740          c1[nH]c(c(n1)O)C(=O)N       2.89933    1.572530    1.021710   6.5213   67.73 -0.2173 -0.0274  0.1899  1066.7915  0.103368 -470.084944 -470.077309 -470.076364 -470.117125  28.847 -1453.153967 -1460.805184 -1468.508484 -1356.339996
25740    gdb_25741             c1nc(c(o1)C(=O)N)O       2.88998    1.614890    1.035990   4.6892   63.34 -0.2341 -0.0396  0.1945  1040.7934  0.090382 -489.957017 -489.949219 -489.948275 -489.989833  27.899 -1385.149561 -1391.809942 -1398.920874 -1295.471623
25741    gdb_25742            Cc1c(cc[nH]1)C(=O)C       2.60665    1.486090    0.957760   3.9302   82.21 -0.2124 -0.0186  0.1938  1209.3365  0.147558 -402.024114 -402.015043 -402.014098 -402.058528  33.008 -1848.524170 -1858.830378 -1868.905662 -1727.241740
25742    gdb_25743            Cc1c(nc[nH]1)C(=O)C       2.61962    1.535920    0.979950   4.6549   77.96 -0.2306 -0.0260  0.2046  1173.5779  0.136122 -418.085632 -418.076773 -418.075829 -418.119675  31.720 -1738.523097 -1748.073157 -1757.556073 -1623.385236
25743    gdb_25744               Cc1c(cco1)C(=O)C       2.67183    1.475710    0.962000   2.4897   77.51 -0.2290 -0.0354  0.1936  1189.9231  0.134782 -421.891281 -421.882453 -421.881509 -421.925319  31.795 -1777.441205 -1787.011345 -1796.494261 -1662.660397
25744    gdb_25745               Cc1c(nco1)C(=O)C       2.68490    1.521690    0.983010   2.2781   73.37 -0.2479 -0.0434  0.2046  1155.8082  0.123349 -437.954352 -437.945699 -437.944755 -437.988205  30.583 -1668.414654 -1677.205428 -1686.095348 -1559.895130
25745    gdb_25746              CC(=O)c1cc[nH]c1N       2.72351    1.514710    0.980610   3.7927   79.57 -0.1867 -0.0093  0.1774  1163.2999  0.136858 -418.078451 -418.069833 -418.068889 -418.111555  32.656 -1734.016955 -1743.718244 -1753.201160 -1618.289863
25746    gdb_25747            CC(=O)c1c([nH]cn1)N       2.72718    1.567660    1.002860   4.7586   75.66 -0.2028 -0.0162  0.1866  1128.0556  0.125378 -434.138806 -434.130322 -434.129378 -434.172178  31.330 -1623.286089 -1632.182284 -1641.072204 -1514.104543
25747    gdb_25748                 CC(=O)c1ccoc1N       2.80683    1.506730    0.987030   2.0442   75.36 -0.1970 -0.0177  0.1793  1142.2092  0.124027 -437.949997 -437.941556 -437.940611 -437.983062  31.543 -1665.681852 -1674.605658 -1683.494950 -1556.667851
25748    gdb_25749               CC(=O)c1c(ocn1)N       2.80708    1.555740    1.007780   2.6637   71.52 -0.2140 -0.0250  0.1890  1108.8754  0.112508 -454.011294 -454.002948 -454.002004 -454.044607  30.359 -1555.542100 -1563.636339 -1571.933263 -1453.061095
25749    gdb_25750              CC(=O)c1cc[nH]c1O       2.81832    1.533060    0.999090   3.1573   74.78 -0.2006 -0.0219  0.1787  1129.6534  0.124559 -437.964229 -437.956073 -437.955129 -437.997226  30.467 -1674.612561 -1683.715206 -1692.605126 -1565.555889
25750    gdb_25751            CC(=O)c1c([nH]cn1)O       2.81202    1.587380    1.020980   3.1515   70.87 -0.2186 -0.0296  0.1890  1095.1382  0.113164 -454.022408 -454.014379 -454.013435 -454.055866  29.168 -1562.516235 -1570.809394 -1579.106318 -1460.126219
25751    gdb_25752            Cc1c(cc[nH]1)C(=O)N       2.67090    1.497960    0.970550   3.7621   77.99 -0.2094  0.0051  0.2145  1170.9384  0.137430 -418.092873 -418.084157 -418.083213 -418.126549  32.539 -1743.066890 -1752.706683 -1762.189599 -1627.698733
25752    gdb_25753               Cc1c(cco1)C(=O)N       2.73574    1.489230    0.974760   3.0891   73.53 -0.2261 -0.0125  0.2136  1151.4326  0.124652 -437.960548 -437.952043 -437.951099 -437.994068  31.316 -1672.302700 -1681.186345 -1690.076265 -1563.574215
25753    gdb_25754            Cc1c(nc[nH]1)C(=O)N       2.67300    1.564390    0.992960   4.0879   73.67 -0.2271  0.0016  0.2287  1132.9241  0.126008 -434.159079 -434.150469 -434.149525 -434.192539  31.339 -1636.007579 -1644.824708 -1653.714628 -1526.881254
25754    gdb_25755               Cc1c(nco1)C(=N)N       2.70402    1.551810    0.993310   1.3020   74.35 -0.2235 -0.0120  0.2115  1136.7913  0.125569 -434.121730 -434.113349 -434.112405 -434.154922  31.012 -1612.570746 -1621.531574 -1630.421494 -1503.276248
25755    gdb_25756               Cc1c(nco1)C(=O)N       2.73857    1.549730    0.995820   2.2774   69.38 -0.2464 -0.0193  0.2271  1115.4614  0.113307 -454.027835 -454.019458 -454.018514 -454.061082  30.147 -1565.921727 -1573.996512 -1582.293436 -1463.399306
25756    gdb_25757             c1nc(c(o1)N)C(=N)N       2.81314    1.585930    1.016050   1.4642   72.14 -0.1969  0.0090  0.2059  1091.1829  0.114873 -450.176960 -450.169009 -450.168065 -450.209203  30.660 -1498.623896 -1506.965374 -1515.262298 -1395.111267
25757    gdb_25758     NC(=[NH2+])C1=C([O-])OC=C1       2.91375    1.516260    0.999710   5.9188   74.84 -0.1837 -0.0181  0.1656  1104.0774  0.114166 -454.012997 -454.005123 -454.004178 -454.045115  30.672 -1556.610748 -1565.001171 -1573.297467 -1453.379870
25758    gdb_25759     NC(=[NH2+])C1=C([O-])OC=N1       2.89165    1.576310    1.022600   4.9294   70.91 -0.1992 -0.0250  0.1743  1068.5011  0.103158 -470.081061 -470.073398 -470.072453 -470.113072  29.283 -1450.717349 -1458.350996 -1466.054297 -1353.796702
25759    gdb_25760            c1c[nH]c(c1C(=O)N)N       2.79397    1.524820    0.988700   3.0489   75.13 -0.1833  0.0142  0.1975  1128.2519  0.126681 -434.146111 -434.137802 -434.136858 -434.178697  32.237 -1627.870043 -1636.876052 -1645.765972 -1518.195275
25760    gdb_25761          c1[nH]c(c(n1)C(=O)N)N       2.77909    1.591490    1.013690   3.6988   71.00 -0.1993  0.0117  0.2110  1090.2596  0.115224 -450.210570 -450.202246 -450.201301 -450.243478  30.962 -1519.714474 -1527.821890 -1536.118187 -1416.619138
25761    gdb_25762               c1coc(c1C(=O)N)N       2.87748    1.518070    0.995460   2.0515   71.10 -0.1932  0.0058  0.1990  1106.8760  0.113982 -454.017480 -454.009411 -454.008467 -454.049902  31.031 -1559.423871 -1567.691930 -1575.988854 -1456.383756
25762    gdb_25763             c1nc(c(o1)N)C(=O)N       2.85973    1.578890    1.018280   1.8308   67.13 -0.2099  0.0019  0.2118  1071.4079  0.102366 -470.082400 -470.074241 -470.073297 -470.115209  29.969 -1451.557584 -1458.879986 -1466.583914 -1355.137688
25763    gdb_25764            c1c[nH]c(c1C(=O)N)O       2.89699    1.545370    1.008010   3.2425   70.45 -0.1936  0.0073  0.2009  1093.5349  0.114240 -454.032721 -454.024812 -454.023868 -454.064986  30.331 -1568.987736 -1577.356196 -1585.653120 -1465.849101
25764    gdb_25765      NC1=C([NH+]=CN1)C([O-])=O       2.78496    1.608120    1.021430  11.6742   68.02 -0.2024 -0.0443  0.1582  1063.7084  0.103226 -470.050657 -470.043048 -470.042104 -470.082902  28.453 -1431.638566 -1439.306098 -1447.010026 -1334.864755
25765    gdb_25766            Cc1cc([nH]c1)C(=O)C       4.11791    1.017190    0.824070   4.2253   85.25 -0.2176 -0.0330  0.1847  1389.8137  0.147194 -402.021248 -402.012032 -402.011088 -402.055748  33.232 -1846.725729 -1856.940948 -1867.016860 -1725.497265
25766    gdb_25767               Cc1cc(oc1)C(=O)C       4.23269    1.031170    0.837750   3.3004   80.56 -0.2343 -0.0471  0.1873  1359.3532  0.134651 -421.889858 -421.880919 -421.879974 -421.924075  31.844 -1776.548260 -1786.048746 -1795.531035 -1661.879775
25767    gdb_25768            CC(=O)c1cc(c[nH]1)N       4.16653    1.026030    0.828400   4.4148   82.51 -0.1930 -0.0310  0.1620  1347.8648  0.136281 -418.065449 -418.056419 -418.055474 -418.099301  33.255 -1725.858083 -1735.300838 -1744.783127 -1610.600367
25768    gdb_25769               CC(=O)c1cc(co1)N       4.27196    1.041870    0.842770   3.8483   77.74 -0.2107 -0.0453  0.1654  1316.8685  0.123813 -437.934184 -437.925465 -437.924521 -437.967906  31.756 -1655.759053 -1664.508411 -1673.398331 -1547.157325
25769    gdb_25770            CC(=O)c1cc(c[nH]1)O       4.20076    1.024640    0.827990   2.9442   77.70 -0.2070 -0.0362  0.1708  1321.0188  0.123874 -437.943172 -437.934442 -437.933498 -437.976730  32.096 -1661.399103 -1670.141559 -1679.031479 -1552.694464
25770    gdb_25771            Cc1c[nH]c(n1)C(=O)C       3.90686    1.097920    0.866210   2.3123   80.54 -0.2301 -0.0472  0.1829  1316.2275  0.135812 -418.088442 -418.079445 -418.078501 -418.123082  31.778 -1740.286397 -1749.749861 -1759.232777 -1625.523159
25771    gdb_25772               Cc1coc(n1)C(=O)C       4.17830    1.083170    0.869420   4.2200   75.94 -0.2512 -0.0627  0.1885  1305.0592  0.122906 -437.945225 -437.936477 -437.935532 -437.979305  30.806 -1662.687379 -1671.418540 -1680.307832 -1554.310300
25772    gdb_25773            CC(=O)c1[nH]cc(n1)N       3.95457    1.110390    0.872520   2.9269   78.50 -0.2006 -0.0446  0.1561  1274.3213  0.125165 -434.136519 -434.127833 -434.126888 -434.170338  31.589 -1621.850976 -1630.620415 -1639.509707 -1512.949927
25773    gdb_25774               CC(=O)c1nc(co1)N       4.21778    1.098230    0.876850   4.3476   73.69 -0.2186 -0.0606  0.1580  1261.3407  0.112155 -453.993491 -453.984989 -453.984045 -454.027058  30.678 -1544.370558 -1552.366905 -1560.663829 -1442.048940
25774    gdb_25775            CC(=O)c1[nH]cc(n1)O       3.99024    1.109930    0.873030   1.0961   73.60 -0.2166 -0.0514  0.1653  1248.3083  0.112935 -454.016784 -454.008465 -454.007521 -454.050285  30.211 -1558.987125 -1567.098306 -1575.395230 -1456.624092
25775    gdb_25776               CC(=O)c1nc(co1)O       4.25128    1.098220    0.877480   2.7918   69.01 -0.2374 -0.0687  0.1688  1235.1330  0.099935 -473.872320 -473.864178 -473.863233 -473.905614  29.225 -1480.605603 -1487.939301 -1495.642601 -1384.850240
25776    gdb_25777            Cc1cc([nH]c1)C(=O)N       4.24066    1.018130    0.833890   4.3015   80.48 -0.2152 -0.0153  0.1999  1352.4641  0.137415 -418.088046 -418.079360 -418.078416 -418.121625  32.325 -1740.037904 -1749.696522 -1759.179438 -1624.608878
25777    gdb_25778            Cc1c[nH]c(n1)C(=O)N       4.10466    1.103630    0.874490   1.5837   75.29 -0.2261 -0.0206  0.2055  1278.0470  0.125759 -434.161086 -434.152415 -434.151470 -434.194699  31.413 -1637.266990 -1646.045841 -1654.935133 -1528.236674
25778    gdb_25779               Cc1cc(oc1)C(=N)N       4.31103    1.045580    0.846500   2.4350   81.07 -0.2136 -0.0168  0.1968  1339.8458  0.136735 -418.053982 -418.045313 -418.044369 -418.087492  32.400 -1718.662437 -1728.331723 -1737.814639 -1603.190114
25779    gdb_25780               Cc1cc(oc1)C(=O)N       4.36849    1.039120    0.843830   3.4694   75.53 -0.2304 -0.0253  0.2051  1321.7670  0.124004 -437.960412 -437.951380 -437.950435 -437.995242  31.771 -1672.217359 -1680.770306 -1689.659599 -1564.310911
25780    gdb_25781               Cc1coc(n1)C(=N)N       4.07360    1.125860    0.888180   2.2732   76.36 -0.2324 -0.0309  0.2015  1272.3485  0.125308 -434.116074 -434.107645 -434.106701 -434.149333  31.133 -1609.021555 -1617.952263 -1626.842183 -1499.769100
25781    gdb_25782               Cc1coc(n1)C(=O)N       4.30171    1.092860    0.876190   4.8570   70.98 -0.2486 -0.0413  0.2073  1267.8181  0.112434 -454.016034 -454.007337 -454.006393 -454.050017  30.670 -1558.516493 -1566.390476 -1574.687400 -1456.455919
25782    gdb_25783               c1c(coc1C(=N)N)N       4.37626    1.047830    0.846960   3.9895   77.01 -0.2044 -0.0204  0.1840  1300.2762  0.125974 -434.098459 -434.089962 -434.089018 -434.131882  32.293 -1597.967984 -1606.856021 -1615.745941 -1488.818441
25783    gdb_25784             c1c(nc(o1)C(=N)N)N       4.25461    1.118800    0.887190   4.2670   72.74 -0.2129 -0.0345  0.1784  1237.1109  0.114690 -450.165275 -450.157051 -450.156107 -450.198137  31.039 -1491.291454 -1499.461621 -1507.758545 -1388.167252
25784    gdb_25785             c1c(nc(o1)C(=N)N)O       4.29227    1.118280    0.887650   2.4129   68.41 -0.2283 -0.0429  0.1854  1211.3053  0.102396 -470.043947 -470.036062 -470.035117 -470.076562  29.659 -1427.427980 -1434.922320 -1442.625621 -1330.886348
25785    gdb_25786            c1c(c[nH]c1C(=O)N)N       4.28900    1.027340    0.838450   4.0023   77.46 -0.1907 -0.0142  0.1764  1310.5399  0.126534 -434.132195 -434.123708 -434.122764 -434.165208  32.292 -1619.137627 -1628.031940 -1636.921860 -1509.730806
25786    gdb_25787               c1c(coc1C(=O)N)N       4.40645    1.050170    0.848940   3.7277   72.37 -0.2069 -0.0237  0.1832  1279.4790  0.113378 -454.004405 -453.995777 -453.994833 -454.037846  31.621 -1551.219191 -1559.136472 -1567.433396 -1448.818507
25787    gdb_25788            c1c(c[nH]c1C(=O)N)O       4.32786    1.025640    0.837440   3.1272   72.81 -0.2042 -0.0194  0.1848  1284.2321  0.114025 -454.009803 -454.001560 -454.000615 -454.042611  31.231 -1554.606484 -1562.765356 -1571.061653 -1451.808587
25788    gdb_25789          c1c(nc([nH]1)C(=O)N)N       4.15477    1.115750    0.880510   2.3863   72.73 -0.1967 -0.0188  0.1778  1236.7667  0.114977 -450.208628 -450.200168 -450.199223 -450.241709  31.314 -1518.495851 -1526.517926 -1534.814223 -1415.509074
25789    gdb_25790             c1c(nc(o1)C(=O)N)N       4.33936    1.108340    0.883680   4.7060   68.18 -0.2155 -0.0394  0.1760  1224.3804  0.101666 -470.064031 -470.055569 -470.054625 -470.097521  30.560 -1440.030871 -1447.163138 -1454.867066 -1344.038309
25790    gdb_25791          c1c(nc([nH]1)C(=O)N)O       4.19570    1.114700    0.880720   1.2457   68.12 -0.2122 -0.0258  0.1864  1211.0768  0.102721 -470.088748 -470.080646 -470.079702 -470.121523  29.981 -1455.541011 -1462.899182 -1470.603110 -1359.099780
25791    gdb_25792             c1c(nc(o1)C(=O)N)O       4.37604    1.108290    0.884330   3.5596   63.79 -0.2342 -0.0478  0.1864  1198.2536  0.089447 -489.942953 -489.934860 -489.933916 -489.976134  29.119 -1376.324275 -1382.799540 -1389.910472 -1286.875377
25792    gdb_25793            Cc1ccc([nH]1)C(=O)C       3.92198    1.065700    0.846810   2.3398   85.87 -0.2138 -0.0325  0.1813  1358.8765  0.147447 -402.030808 -402.021640 -402.020696 -402.065509  32.853 -1852.724715 -1862.970055 -1873.045967 -1731.622381
25793    gdb_25794               Cc1ccc(o1)C(=O)C       3.70414    1.125870    0.872760   3.8370   81.43 -0.2288 -0.0452  0.1836  1304.4666  0.134531 -421.894651 -421.885714 -421.884770 -421.928897  31.818 -1779.555911 -1789.057652 -1798.540568 -1664.905624
25794    gdb_25795            CC(=O)c1ccc([nH]1)N       3.99193    1.074010    0.851740   3.5235   83.87 -0.1910 -0.0234  0.1676  1318.7477  0.136497 -418.077447 -418.068405 -418.067461 -418.112892  32.827 -1733.386936 -1742.822161 -1752.305077 -1619.128842
25795    gdb_25796               CC(=O)c1ccc(o1)N       3.77263    1.135820    0.878410   5.2861   79.96 -0.2019 -0.0334  0.1685  1265.0219  0.123768 -437.943863 -437.935176 -437.934232 -437.977498  31.756 -1661.832712 -1670.602150 -1679.492070 -1553.176391
25796    gdb_25797            CC(=O)c1ccc([nH]1)O       4.02389    1.074050    0.852260   3.6841   78.10 -0.2034 -0.0277  0.1758  1293.4988  0.124125 -437.955184 -437.946494 -437.945550 -437.989287  31.664 -1668.936742 -1677.704297 -1686.594217 -1560.574095
25797    gdb_25798            Cc1[nH]c(cn1)C(=O)C       4.12319    1.062600    0.853840   0.7591   80.10 -0.2341 -0.0436  0.1905  1332.8041  0.135986 -418.090105 -418.081068 -418.080124 -418.124982  31.634 -1741.329945 -1750.768308 -1760.251224 -1626.715426
25798    gdb_25799               Cc1ncc(o1)C(=O)C       3.89791    1.118510    0.878570   3.5661   75.84 -0.2507 -0.0568  0.1939  1281.3530  0.123068 -437.954692 -437.945889 -437.944945 -437.988984  30.664 -1668.628007 -1677.324654 -1686.214574 -1560.383960
25799    gdb_25800               CC(=O)c1cnc(o1)N       3.98910    1.128950    0.885240   4.8777   73.83 -0.2234 -0.0439  0.1794  1240.7841  0.112576 -454.008600 -454.000166 -453.999222 -454.042018  30.486 -1553.851591 -1561.890609 -1570.187533 -1451.436475
25800    gdb_25801            CC(=O)c1cnc([nH]1)O       4.26274    1.071130    0.860610   1.4924   72.24 -0.2254 -0.0405  0.1848  1266.5078  0.113215 -454.021213 -454.012883 -454.011939 -454.055102  29.968 -1561.766362 -1569.870641 -1578.167565 -1459.646802
25801    gdb_25802            Cc1cnc([nH]1)C(=O)C       4.09425    1.079910    0.863640   2.7990   81.26 -0.2293 -0.0459  0.1834  1324.1343  0.136034 -418.088621 -418.079674 -418.078730 -418.123140  31.605 -1740.398722 -1749.893560 -1759.376476 -1625.559554
25802    gdb_25803               Cc1cnc(o1)C(=O)C       4.08027    1.110270    0.882300   3.0483   76.76 -0.2483 -0.0606  0.1877  1289.7427  0.123069 -437.950904 -437.942127 -437.941183 -437.985147  30.653 -1666.251003 -1674.963966 -1683.853886 -1557.976208
25803    gdb_25804            CC(=O)c1[nH]c(cn1)N       4.15764    1.089310    0.868910   3.9556   79.44 -0.2061 -0.0385  0.1676  1283.8689  0.125026 -434.134071 -434.125237 -434.124293 -434.169363  31.541 -1620.314834 -1628.991401 -1637.881321 -1512.338106
25804    gdb_25805               CC(=O)c1ncc(o1)N       4.13787    1.123660    0.889190   4.2307   75.85 -0.2168 -0.0502  0.1667  1247.9431  0.112118 -453.999540 -453.990937 -453.989993 -454.033521  30.673 -1548.166359 -1556.099328 -1564.396252 -1446.104531
25805    gdb_25806            Cc1ccc([nH]1)C(=O)N       3.94975    1.065920    0.852700   4.7583   81.14 -0.2109 -0.0149  0.1960  1322.5255  0.137434 -418.090558 -418.081889 -418.080945 -418.124172  32.209 -1741.614206 -1751.283493 -1760.766409 -1626.207144
25806    gdb_25807               Cc1ccc(o1)C(=O)N       3.90931    1.123600    0.877540   4.1016   76.32 -0.2251 -0.0244  0.2006  1273.1803  0.123995 -437.964788 -437.955837 -437.954893 -437.999155  31.705 -1674.963338 -1683.567114 -1692.457034 -1566.766354
25807    gdb_25808            Cc1cnc([nH]1)C(=O)N       4.19206    1.093680    0.872100   1.7616   75.91 -0.2249 -0.0199  0.2050  1282.5846  0.125951 -434.161071 -434.152431 -434.151486 -434.194596  31.259 -1637.257577 -1646.055881 -1654.945173 -1528.172040
25808    gdb_25809               Cc1cnc(o1)C(=N)N       4.12210    1.131140    0.893770   1.6262   77.09 -0.2300 -0.0297  0.2003  1266.2549  0.125360 -434.118235 -434.109817 -434.108873 -434.151473  31.031 -1610.377602 -1619.315212 -1628.205132 -1501.111970
25809    gdb_25810               Cc1cnc(o1)C(=O)N       4.17654    1.124330    0.890770   2.9759   71.66 -0.2450 -0.0386  0.2064  1249.3003  0.112850 -454.022724 -454.014164 -454.013220 -454.056434  30.345 -1562.714528 -1570.674480 -1578.971404 -1460.482644
25810    gdb_25811            Cc1[nH]c(cn1)C(=O)N       4.17318    1.060540    0.859250   5.5036   75.76 -0.2297 -0.0246  0.2051  1297.9136  0.125902 -434.150003 -434.141448 -434.140504 -434.183873  31.023 -1630.312308 -1639.163950 -1648.053870 -1521.443261
25811    gdb_25812      CC1=[NH+]C=C(N1)C([O-])=O       4.07305    1.106940    0.875180  12.9160   70.79 -0.1933 -0.0400  0.1534  1252.5846  0.113187 -453.998882 -453.990605 -453.989661 -454.032996  29.197 -1547.753459 -1555.890995 -1564.187919 -1445.775088
25812    gdb_25813               Cc1ncc(o1)C(=N)N       4.02562    1.132250    0.889170   4.1100   76.83 -0.2255 -0.0270  0.1985  1264.7325  0.125132 -434.119199 -434.110646 -434.109702 -434.152817  31.245 -1610.982520 -1619.835417 -1628.725337 -1501.955342
25813    gdb_25814               Cc1ncc(o1)C(=O)N       4.11886    1.117130    0.883620   4.4508   71.21 -0.2471 -0.0361  0.2110  1249.5197  0.112552 -454.025151 -454.016352 -454.015408 -454.059446  30.547 -1564.237492 -1572.047469 -1580.344393 -1462.372701
25814    gdb_25815     NC(=[NH2+])C1=CC=C([O-])N1       4.00873    1.077340    0.851980   6.5927   86.96 -0.1810 -0.0341  0.1468  1280.2421  0.126266 -434.120120 -434.111653 -434.110709 -434.153152  32.358 -1611.560456 -1620.467319 -1629.357239 -1502.165557
25815    gdb_25816     NC(=[NH2+])C1=CC=C([O-])O1       3.96939    1.131140    0.884180   6.7329   83.83 -0.1900 -0.0430  0.1471  1230.4606  0.114064 -454.004009 -453.996006 -453.995062 -454.036459  30.802 -1550.970697 -1559.280171 -1567.577095 -1447.948152
25816    gdb_25817             c1c(oc(n1)N)C(=N)N       4.12204    1.134920    0.891600   3.9805   73.44 -0.2118 -0.0206  0.1912  1227.0958  0.114857 -450.172052 -450.163882 -450.162937 -450.205183  30.802 -1495.544082 -1503.748135 -1512.044431 -1392.588681
25817    gdb_25818     NC(=[NH2+])C1=CN=C(O)[N-]1       4.21714    1.102130    0.876430   5.9572   78.98 -0.1895 -0.0355  0.1540  1237.0079  0.115392 -450.178621 -450.170607 -450.169663 -450.211026  30.840 -1499.666189 -1507.968133 -1516.265057 -1396.255216
25818    gdb_25819             c1c(oc(n1)O)C(=N)N       4.17852    1.140670    0.896670   2.8609   68.69 -0.2199 -0.0215  0.1984  1201.7650  0.102466 -470.048129 -470.040283 -470.039339 -470.080782  29.440 -1430.052223 -1437.571036 -1445.274964 -1333.534436
25819    gdb_25820             c1c(oc(n1)C(=N)N)N       4.17275    1.140520    0.897390   4.0837   74.14 -0.2104 -0.0257  0.1847  1224.8547  0.114648 -450.167714 -450.159456 -450.158512 -450.200600  30.985 -1492.821948 -1500.970780 -1509.267704 -1389.712807
25820    gdb_25821     NC(=[NH2+])C1=NC=C([O-])N1       4.19545    1.094470    0.872560   6.4097   85.19 -0.1857 -0.0482  0.1375  1242.1597  0.114682 -450.180100 -450.171862 -450.170918 -450.212849  31.279 -1500.594275 -1508.755657 -1517.052581 -1397.399165
25821    gdb_25822            c1cc([nH]c1C(=O)N)N       4.02166    1.073720    0.856560   5.5880   78.45 -0.1930 -0.0091  0.1839  1283.8268  0.126663 -434.136447 -434.128032 -434.127087 -434.169394  32.007 -1621.805796 -1630.745289 -1639.634581 -1512.357558
25822    gdb_25823               c1cc(oc1C(=O)N)N       3.97995    1.132230    0.882470   5.1739   74.41 -0.1993 -0.0146  0.1846  1234.9108  0.113578 -454.012265 -454.003863 -454.002918 -454.045267  31.393 -1556.151411 -1564.210510 -1572.506806 -1453.475251
25823    gdb_25824            c1cc([nH]c1C(=O)N)O       4.05420    1.074960    0.857260   4.4821   73.25 -0.2004 -0.0097  0.1907  1257.7144  0.114125 -454.014868 -454.006693 -454.005749 -454.047595  31.040 -1557.784817 -1565.986360 -1574.283284 -1454.936092
25824    gdb_25825             c1c(oc(n1)N)C(=O)N       4.21445    1.126500    0.889650   5.2964   68.77 -0.2210 -0.0238  0.1972  1209.9513  0.102330 -470.077586 -470.069392 -470.068447 -470.110466  30.172 -1448.536756 -1455.837195 -1463.540496 -1352.161413
25825    gdb_25826          c1c([nH]c(n1)O)C(=O)N       4.31881    1.070070    0.865310   4.4553   67.74 -0.2214 -0.0206  0.2008  1231.9055  0.103152 -470.081202 -470.073378 -470.072434 -470.113736  29.392 -1450.805828 -1458.338446 -1466.042374 -1354.213368
25826    gdb_25827          c1c([nH]c(n1)C(=O)N)N       4.25939    1.101390    0.876640   2.7995   73.23 -0.2034 -0.0141  0.1893  1244.0123  0.114885 -450.205512 -450.196958 -450.196013 -450.238850  31.216 -1516.540533 -1524.503623 -1532.799919 -1413.715026
25827    gdb_25828             c1c(oc(n1)C(=O)N)N       4.23726    1.137000    0.897230   3.6052   69.86 -0.2132 -0.0289  0.1843  1208.5336  0.101739 -470.070131 -470.061620 -470.060676 -470.103887  30.437 -1443.858676 -1450.960195 -1458.664123 -1348.033032
25828    gdb_25829      NC1=C[NH+]=C(N1)C([O-])=O       3.52937    0.811240    0.660630   4.4405   65.41 -0.2024  0.0503  0.2527  1557.4249  0.100822 -470.052745 -470.043318 -470.042373 -470.089688  31.235 -1432.948804 -1439.475526 -1447.178826 -1339.123031
25829    gdb_25830      NC1=[NH+]C=C(N1)C([O-])=O       4.14029    1.122200    0.883660  13.5434   66.88 -0.1900 -0.0151  0.1749  1209.3296  0.101766 -470.046281 -470.038209 -470.037265 -470.079171  29.607 -1428.892586 -1436.269582 -1443.973510 -1332.523519
25830    gdb_25831                 CC(=O)c1ccccc1       3.69637    1.215810    0.920110   2.9030   84.20 -0.2461 -0.0531  0.1931  1232.2667  0.137633 -384.785010 -384.777229 -384.776284 -384.817607  29.622 -1847.431049 -1857.658818 -1867.141107 -1732.002024
25831    gdb_25832                 CC(=O)c1ccncc1       3.83867    1.208200    0.924230   2.2860   78.84 -0.2573 -0.0730  0.1843  1207.0645  0.125901 -400.830006 -400.822327 -400.821383 -400.862650  28.583 -1727.062273 -1736.464868 -1745.354788 -1618.040114
25832    gdb_25833                 CC(=O)c1cccnc1       3.75996    1.232590    0.933650   0.8141   79.40 -0.2518 -0.0647  0.1871  1199.6282  0.125974 -400.831617 -400.823930 -400.822986 -400.864221  28.596 -1728.073190 -1737.470765 -1746.360685 -1619.025931
25833    gdb_25834                 CC(=O)c1cnccn1       3.82646    1.280200    0.964910   2.8170   75.48 -0.2458 -0.0793  0.1665  1154.8920  0.113689 -416.876822 -416.869134 -416.868190 -416.909631  27.841 -1607.835563 -1616.343330 -1624.640254 -1505.294317
25834    gdb_25835                 CC(=O)c1cncnc1       3.84568    1.244510    0.945750   2.3303   74.28 -0.2612 -0.0767  0.1845  1169.7922  0.114099 -416.879719 -416.872075 -416.871131 -416.912422  27.736 -1609.653456 -1618.188834 -1626.485758 -1507.045695
25835    gdb_25836                 CC(=O)c1ccccn1       3.75153    1.268240    0.953330   2.9540   79.69 -0.2432 -0.0629  0.1803  1183.8054  0.125696 -400.834994 -400.827240 -400.826296 -400.867744  28.704 -1730.192288 -1739.547819 -1748.437739 -1621.236645
25836    gdb_25837                 CC(=O)c1ncccn1       3.83469    1.301030    0.977230   4.3418   74.75 -0.2455 -0.0719  0.1736  1148.0001  0.113517 -416.877249 -416.869514 -416.868569 -416.910382  27.917 -1608.103509 -1616.581783 -1624.878080 -1505.765576
25837    gdb_25838                 CC(=O)c1cnccn1       3.82649    1.280130    0.964880   2.8167   75.48 -0.2458 -0.0793  0.1665  1154.9326  0.113689 -416.876823 -416.869135 -416.868191 -416.909630  27.841 -1607.836190 -1616.343957 -1624.640881 -1505.293690
25838    gdb_25839                 CC(=O)c1ccncn1       3.89156    1.262170    0.958630   0.5569   74.12 -0.2538 -0.0832  0.1707  1158.3075  0.113895 -416.882984 -416.875304 -416.874360 -416.915794  27.762 -1611.702273 -1620.215060 -1628.511984 -1509.161655
25839    gdb_25840                 CC(=O)c1ncncn1       3.97522    1.296370    0.983440   2.5169   69.07 -0.2601 -0.0936  0.1665  1122.3637  0.101816 -432.928271 -432.920594 -432.919650 -432.961516  26.980 -1491.516102 -1499.141591 -1506.845519 -1395.625824
25840    gdb_25841               c1cnc(nc1)C(=N)N       3.90803    1.330680    0.993800   4.5821   76.38 -0.2258 -0.0552  0.1706  1121.5062  0.116290 -413.054210 -413.046857 -413.045913 -413.086192  28.099 -1558.273019 -1566.990374 -1575.287298 -1454.852634
25841    gdb_25842               c1ncnc(n1)C(=N)N       4.05910    1.326680    1.001560   3.0747   71.69 -0.2451 -0.0719  0.1732  1098.4396  0.104101 -429.099329 -429.091992 -429.091048 -429.131522  27.271 -1437.981427 -1445.819642 -1453.523570 -1341.070819
25842    gdb_25843               c1ccc(cc1)C(=O)N       3.82641    1.217600    0.934450   3.3886   79.90 -0.2470 -0.0357  0.2113  1194.7745  0.127468 -400.854736 -400.847246 -400.846302 -400.886953  29.080 -1742.580570 -1752.101764 -1760.991684 -1633.290465
25843    gdb_25844                 c1cnccc1C(=O)N       3.97866    1.210090    0.939400   3.3242   74.85 -0.2569 -0.0562  0.2006  1169.1450  0.115713 -416.900411 -416.893000 -416.892056 -416.932700  28.084 -1622.637873 -1631.319460 -1639.616384 -1519.770322
25844    gdb_25845               c1cc(cnc1)C(=O)N       3.90175    1.234690    0.947010   1.7717   75.26 -0.2527 -0.0478  0.2049  1162.8187  0.115753 -416.901648 -416.894223 -416.893279 -416.933921  28.121 -1623.414101 -1632.086903 -1640.383827 -1520.536511
25845    gdb_25846               c1cnc(cn1)C(=O)N       3.96110    1.298010    0.977640   3.6815   71.56 -0.2475 -0.0693  0.1782  1114.7585  0.103718 -432.951692 -432.944348 -432.943404 -432.983823  27.280 -1506.212990 -1514.047440 -1521.751368 -1409.623667
25846    gdb_25847               c1c(cncn1)C(=O)N       3.98936    1.246370    0.960680   3.4121   70.36 -0.2611 -0.0606  0.2006  1132.6559  0.103906 -432.949853 -432.942485 -432.941541 -432.982172  27.238 -1505.059001 -1512.878391 -1520.582319 -1408.587650
25847    gdb_25848               c1ccnc(c1)C(=O)N       3.88546    1.285110    0.965700   3.0438   75.58 -0.2438 -0.0478  0.1960  1143.6277  0.115693 -416.910190 -416.902765 -416.901821 -416.942316  28.152 -1628.774283 -1637.447085 -1645.744009 -1525.804449
25848    gdb_25849               c1cnc(nc1)C(=O)N       3.98060    1.316550    0.989340   4.8421   70.94 -0.2442 -0.0582  0.1860  1109.2140  0.103489 -432.951697 -432.944266 -432.943322 -432.984148  27.405 -1506.216128 -1513.995984 -1521.699912 -1409.827608
25849    gdb_25850               c1cnc(cn1)C(=O)N       3.96109    1.298010    0.977640   3.6815   71.56 -0.2475 -0.0693  0.1782  1114.7582  0.103718 -432.951692 -432.944348 -432.943404 -432.983823  27.281 -1506.212990 -1514.047440 -1521.751368 -1409.623667
25850    gdb_25851                 c1cncnc1C(=O)N       4.03496    1.279900    0.971680   1.5655   70.35 -0.2546 -0.0688  0.1859  1117.6492  0.104014 -432.958657 -432.951363 -432.950419 -432.990731  27.123 -1510.583590 -1518.449416 -1526.153344 -1413.958500
25851    gdb_25852               c1ncnc(n1)C(=O)N       4.13034    1.313100    0.996350   3.5157   65.54 -0.2586 -0.0812  0.1774  1082.9840  0.091866 -449.003079 -448.995764 -448.994820 -449.035467  26.404 -1389.854624 -1396.818091 -1403.929023 -1299.803945
25852    gdb_25853             CC(=O)C1=CNC(=N)O1       4.16951    1.106990    0.879550   5.0720   74.89 -0.2139 -0.0524  0.1615  1252.3474  0.112006 -453.991813 -453.983294 -453.982349 -454.025961  30.425 -1543.317597 -1551.303277 -1559.599573 -1441.360563
25853    gdb_25854        CC(=O)c1c[nH]c(=O)[nH]1       4.19900    1.078770    0.862880   4.9137   72.59 -0.2147 -0.0509  0.1638  1260.9751  0.112963 -454.034991 -454.026536 -454.025592 -454.069320  30.286 -1570.412181 -1578.438021 -1586.734945 -1468.568725
25854    gdb_25855           CC(=O)c1c[nH]c(=O)o1       4.21160    1.105300    0.880340   6.7240   68.37 -0.2390 -0.0593  0.1798  1229.8517  0.100223 -473.898454 -473.890237 -473.889292 -473.932183  29.070 -1497.004923 -1504.291558 -1511.994858 -1401.522526
25855    gdb_25856             CC(=O)C1=COC(=N)O1       4.26109    1.111580    0.886480   5.4975   68.60 -0.2410 -0.0679  0.1731  1230.8788  0.099433 -473.857222 -473.849027 -473.848083 -473.891085  28.952 -1471.131472 -1478.431912 -1486.135840 -1375.733161
25856    gdb_25857           CC(=O)c1coc(=O)[nH]1       4.28650    1.082080    0.868650   4.2429   67.14 -0.2380 -0.0665  0.1714  1239.7661  0.100265 -473.902889 -473.894662 -473.893718 -473.936924  29.047 -1499.787926 -1507.068285 -1514.772213 -1404.497546
25857    gdb_25858              CC(=O)c1coc(=O)o1       4.29890    1.108980    0.886440   5.4401   62.96 -0.2670 -0.0753  0.1917  1208.8488  0.087632 -493.765438 -493.757469 -493.756524 -493.799112  27.688 -1425.807125 -1432.360829 -1439.471133 -1337.027779
25858    gdb_25859     NC(=[NH2+])C1=C[N-]C(=N)O1       4.13036    1.133720    0.893390   6.8771   85.77 -0.1903 -0.0489  0.1413  1226.5931  0.114820 -450.156709 -450.148689 -450.147745 -450.189237  30.606 -1485.916212 -1494.214391 -1502.511315 -1382.582422
25859    gdb_25860     NC(=[NH2+])C1=CNC(=O)[N-]1       4.12907    1.121970    0.884130  10.0232   82.11 -0.1581 -0.0481  0.1100  1224.2986  0.114122 -450.172331 -450.164093 -450.163149 -450.205009  31.578 -1495.719157 -1503.880539 -1512.177463 -1392.479494
25860    gdb_25861     NC(=[NH2+])C1=COC(=N)[N-]1       2.88253    1.149180    0.826440   5.8330   83.93 -0.1971 -0.0267  0.1704  1307.3151  0.111478 -450.155649 -450.146358 -450.145414 -450.189649  34.165 -1485.251052 -1492.751667 -1501.048591 -1382.840956
25861    gdb_25862     NC(=[NH2+])C1=COC(=O)[N-]1       2.98149    1.137100    0.826690   7.2821   76.38 -0.2031 -0.0337  0.1695  1282.6184  0.100657 -470.066525 -470.057576 -470.056632 -470.100369  32.306 -1441.595878 -1448.422549 -1456.126477 -1345.825455
25862    gdb_25863             NC(=O)C1=CNC(=N)O1       4.19056    1.132500    0.891550   0.7494   69.53 -0.2092 -0.0275  0.1817  1204.1936  0.101568 -470.065923 -470.057525 -470.056581 -470.099346  30.336 -1441.218118 -1448.390546 -1456.094474 -1345.183513
25863    gdb_25864      c1c([nH]c(=O)[nH]1)C(=O)N       4.30200    1.088040    0.869910   5.8291   67.59 -0.2095 -0.0303  0.1792  1223.1122  0.102796 -470.101514 -470.093479 -470.092535 -470.134383  29.944 -1463.551791 -1470.952005 -1478.655933 -1367.169546
25864    gdb_25865         c1c(oc(=O)[nH]1)C(=O)N       4.23056    1.132590    0.893410   0.9374   63.52 -0.2330 -0.0340  0.1990  1180.7718  0.090039 -489.974289 -489.966325 -489.965380 -490.007166  28.802 -1395.987897 -1402.544111 -1409.654415 -1306.348236
25865    gdb_25866             NC(=O)C1=COC(=N)O1       4.28717    1.138710    0.899730   0.4044   63.91 -0.2370 -0.0420  0.1950  1181.9140  0.089352 -489.932771 -489.924899 -489.923955 -489.965600  28.596 -1369.934978 -1376.548923 -1383.659855 -1280.265197
25866    gdb_25867         c1c([nH]c(=O)o1)C(=O)N       4.39654    1.092210    0.876000   5.4991   62.45 -0.2327 -0.0442  0.1884  1201.3930  0.090047 -489.970397 -489.962525 -489.961581 -490.003332  28.739 -1393.545632 -1400.159577 -1407.270509 -1303.942367
25867    gdb_25868            c1c(oc(=O)o1)C(=O)N       4.33267    1.133980    0.898750   2.1884   58.61 -0.2611 -0.0497  0.2114  1161.2690  0.077515 -509.840608 -509.832960 -509.832016 -509.873290  27.346 -1324.372805 -1330.238759 -1336.756695 -1241.348344
25868    gdb_25869     [O-]C(=O)C1=CNC(=[NH2+])N1       4.14029    1.122200    0.883660  13.5434   66.88 -0.1900 -0.0151  0.1749  1209.3307  0.101766 -470.046281 -470.038209 -470.037265 -470.079171  29.606 -1428.892586 -1436.269582 -1443.973510 -1332.523519
25869    gdb_25870            Cc1cc(c[nH]1)C(=O)C       4.15532    1.004600    0.817240   5.2458   83.08 -0.2144 -0.0183  0.1961  1397.6206  0.147357 -402.022895 -402.013738 -402.012794 -402.057198  33.167 -1847.759236 -1858.011478 -1868.087390 -1726.407153
25870    gdb_25871            Cc1[nH]cc(n1)C(=O)C       3.91084    1.082250    0.856640   5.0257   78.47 -0.2296 -0.0248  0.2049  1324.3053  0.135825 -418.086265 -418.077291 -418.076347 -418.120610  31.904 -1738.920310 -1748.398206 -1757.881122 -1623.971957
25871    gdb_25872            CC(=O)c1cc([nH]c1)N       4.22019    1.009210    0.820900   4.7536   79.13 -0.2011 -0.0174  0.1836  1358.3481  0.136496 -418.067756 -418.058744 -418.057800 -418.101799  32.885 -1727.305746 -1736.759797 -1746.242713 -1612.167885
25872    gdb_25873            CC(=O)c1c[nH]c(n1)N       3.97477    1.091980    0.862540   5.3754   74.96 -0.2103 -0.0229  0.1874  1283.6395  0.125198 -434.135168 -434.126507 -434.125563 -434.168742  31.641 -1621.003212 -1629.788338 -1638.678258 -1511.948423
25873    gdb_25874            CC(=O)c1cc([nH]c1)O       4.26774    1.011220    0.821690   4.0736   74.51 -0.2019 -0.0203  0.1816  1328.8297  0.123881 -437.946376 -437.937607 -437.936662 -437.980085  32.119 -1663.409642 -1672.127625 -1681.016917 -1554.799757
25874    gdb_25875            CC(=O)c1c[nH]c(n1)O       4.02269    1.092080    0.863440   4.0594   70.10 -0.2212 -0.0282  0.1929  1257.3022  0.112955 -454.016094 -454.007791 -454.006847 -454.049364  30.351 -1558.554143 -1566.675365 -1574.972289 -1456.046156
25875    gdb_25876               Cc1cc(co1)C(=O)C       4.29203    1.005330    0.822870   2.7471   78.19 -0.2307 -0.0366  0.1941  1374.9980  0.134650 -421.890409 -421.881467 -421.880523 -421.924637  31.885 -1776.894017 -1786.392621 -1795.875537 -1662.232435
25876    gdb_25877               Cc1nc(co1)C(=O)C       4.05475    1.077330    0.860210   3.1642   73.62 -0.2469 -0.0433  0.2036  1305.7763  0.123064 -437.954015 -437.945236 -437.944291 -437.988202  30.757 -1668.203184 -1676.914891 -1685.804184 -1559.893248
25877    gdb_25878               CC(=O)c1cc(oc1)N       4.36754    1.014210    0.828140   3.2996   74.80 -0.2012 -0.0333  0.1679  1332.2488  0.123726 -437.936961 -437.928171 -437.927226 -437.970865  31.846 -1657.501645 -1666.206450 -1675.095742 -1549.014124
25878    gdb_25879               CC(=O)c1coc(n1)N       4.13200    1.089800    0.867570   4.2183   70.12 -0.2228 -0.0389  0.1839  1262.7838  0.112497 -454.005469 -453.997034 -453.996090 -454.038887  30.576 -1551.886860 -1559.925251 -1568.222175 -1449.471744
25879    gdb_25880            Cc1cc(c[nH]1)C(=O)N       4.26746    1.008690    0.824670   5.2621   78.70 -0.2109  0.0016  0.2124  1359.8986  0.137259 -418.090525 -418.081741 -418.080797 -418.124295  32.601 -1741.593499 -1751.190621 -1760.673537 -1626.284327
25880    gdb_25881               Cc1cc(co1)C(=O)N       4.41804    1.008780    0.830660   3.0721   73.97 -0.2272 -0.0173  0.2099  1337.3551  0.124578 -437.958503 -437.949942 -437.948998 -437.992158  31.329 -1671.019444 -1679.867948 -1688.757868 -1562.375673
25881    gdb_25882            Cc1[nH]cc(n1)C(=O)N       4.11297    1.087660    0.864830   4.7305   74.04 -0.2267  0.0023  0.2290  1286.4336  0.125589 -434.159382 -434.150567 -434.149623 -434.193417  31.591 -1636.197715 -1644.886204 -1653.776124 -1527.432207
25882    gdb_25883               Cc1nc(co1)C(=N)N       4.17120    1.096340    0.873670   2.3864   74.77 -0.2220 -0.0120  0.2100  1283.6241  0.125271 -434.121902 -434.113389 -434.112445 -434.155403  31.214 -1612.678677 -1621.556675 -1630.446595 -1503.578080
25883    gdb_25884               Cc1nc(co1)C(=O)N       4.26750    1.083340    0.868680   3.4963   69.54 -0.2470 -0.0197  0.2273  1267.5735  0.112968 -454.027337 -454.018798 -454.017854 -454.061000  30.355 -1565.609227 -1573.582356 -1581.879280 -1463.347850
25884    gdb_25885             c1c(nc(o1)N)C(=N)N       4.24679    1.101030    0.878070   4.4054   70.33 -0.2120 -0.0110  0.2010  1242.8984  0.114787 -450.172080 -450.163894 -450.162950 -450.205107  31.021 -1495.561652 -1503.755665 -1512.052589 -1392.540990
25885    gdb_25886     NC(=[NH2+])C1=COC([O-])=C1       3.25213    1.053800    0.804490   7.1552   81.98 -0.1787 -0.0297  0.1490  1327.1205  0.110993 -453.976034 -453.966763 -453.965819 -454.009938  34.132 -1533.416133 -1540.929926 -1549.226850 -1431.305986
25886    gdb_25887            c1c(c[nH]c1N)C(=O)N       4.33742    1.012810    0.828290   4.8467   74.67 -0.1990  0.0028  0.2018  1321.1213  0.126375 -434.135335 -434.126685 -434.125741 -434.168855  32.324 -1621.108006 -1629.900034 -1638.789954 -1512.019331
25887    gdb_25888          c1c(nc([nH]1)N)C(=O)N       4.18223    1.097380    0.870690   5.2033   70.39 -0.2077  0.0044  0.2121  1245.9978  0.114914 -450.208057 -450.199513 -450.198569 -450.241379  31.380 -1518.137544 -1526.106908 -1534.403832 -1415.301996
25888    gdb_25889            c1c(c[nH]c1O)C(=O)N       4.38885    1.015030    0.829020   4.0643   70.08 -0.1984  0.0002  0.1986  1291.6057  0.113799 -454.013864 -454.005481 -454.004537 -454.046944  31.578 -1557.154798 -1565.225819 -1573.522743 -1454.527584
25889    gdb_25890          c1c(nc([nH]1)O)C(=O)N       4.23578    1.096860    0.871250   4.0085   65.62 -0.2184 -0.0010  0.2174  1220.1370  0.102657 -470.088782 -470.080591 -470.079647 -470.121789  30.111 -1455.562346 -1462.864669 -1470.568597 -1359.266698
25890    gdb_25891               c1c(coc1N)C(=O)N       4.49974    1.016630    0.836780   2.8841   70.53 -0.1981 -0.0125  0.1856  1294.6930  0.113665 -454.005079 -453.996684 -453.995740 -454.038332  31.283 -1551.642132 -1559.705622 -1568.002546 -1449.123476
25891    gdb_25892             c1c(nc(o1)N)C(=O)N       4.35071    1.095950    0.876080   4.5288   65.91 -0.2209 -0.0130  0.2079  1224.7421  0.102368 -470.078770 -470.070553 -470.069609 -470.111711  30.202 -1449.279726 -1456.565733 -1464.269661 -1352.942662
25892    gdb_25893      NC1=[NH+]C(=CN1)C([O-])=O       4.14030    1.122200    0.883660  13.5434   66.88 -0.1900 -0.0151  0.1749  1209.3316  0.101767 -470.046280 -470.038209 -470.037264 -470.079170  29.606 -1428.891959 -1436.269582 -1443.972883 -1332.522892
25893    gdb_25894              Cc1c[nH]cc1C(=O)C       2.56101    1.502610    0.958150   4.8906   81.41 -0.2179 -0.0193  0.1986  1208.3500  0.147595 -402.020853 -402.011842 -402.010898 -402.054736  33.145 -1846.477863 -1856.821721 -1866.897633 -1724.862226
25894    gdb_25895              CC(=O)c1c[nH]cc1N       2.65772    1.516240    0.972580   4.4487   79.24 -0.1830 -0.0194  0.1636  1170.5705  0.136894 -418.070821 -418.062131 -418.061187 -418.104120  32.896 -1729.229061 -1738.885170 -1748.368086 -1613.624333
25895    gdb_25896              CC(=O)c1c[nH]cc1O       2.72853    1.529290    0.986020   5.0706   74.90 -0.2006 -0.0327  0.1680  1140.5772  0.124905 -437.953775 -437.945538 -437.944594 -437.986863  30.866 -1668.052581 -1677.104399 -1685.994319 -1559.053013
25896    gdb_25897                 Cc1cocc1C(=O)C       2.57267    1.498780    0.958230   2.1328   76.26 -0.2355 -0.0387  0.1968  1192.5230  0.134992 -421.886244 -421.877432 -421.876488 -421.920152  31.805 -1774.280442 -1783.860622 -1793.343538 -1659.418058
25897    gdb_25898                 CC(=O)c1cocc1N       2.67204    1.513100    0.973360   1.6983   73.93 -0.2002 -0.0402  0.1600  1154.1712  0.124317 -437.935661 -437.927198 -437.926254 -437.968917  31.536 -1656.685883 -1665.595884 -1674.485804 -1547.791737
25898    gdb_25899                 CC(=O)c1cocc1O       2.74200    1.524810    0.985900   3.0768   69.84 -0.2192 -0.0541  0.1651  1125.0506  0.112267 -457.816710 -457.808693 -457.807749 -457.849722  29.550 -1594.313999 -1602.615315 -1610.912239 -1492.004304
25899    gdb_25900              Cc1c[nH]cc1C(=O)N       2.62463    1.506870    0.973100   4.9479   77.18 -0.2144  0.0004  0.2149  1170.3309  0.137520 -418.088525 -418.079869 -418.078925 -418.121929  32.553 -1740.338481 -1750.015924 -1759.498840 -1624.799641
25900    gdb_25901                 Cc1cocc1C(=O)N       2.63847    1.500590    0.975260   2.6974   72.18 -0.2320 -0.0187  0.2132  1153.6804  0.124899 -437.954562 -437.946099 -437.945154 -437.987995  31.237 -1668.546431 -1677.456431 -1686.345724 -1559.763353
25901    gdb_25902       NC(=[NH2+])C1=CNC=C1[O-]       2.75568    1.550590    0.994320   4.8309   75.82 -0.1849 -0.0002  0.1848  1122.7075  0.126723 -434.118195 -434.110244 -434.109300 -434.150484  31.378 -1610.352501 -1619.583159 -1628.473079 -1500.491363
25902    gdb_25903       NC(=[NH2+])C1=COC=C1[O-]       2.77364    1.549110    0.995740   4.5124   70.86 -0.2033 -0.0206  0.1827  1105.4151  0.114237 -453.983586 -453.975902 -453.974957 -454.015804  29.906 -1538.155081 -1546.664730 -1554.961027 -1434.986954
25903    gdb_25904          c1c(c(c[nH]1)N)C(=O)N       2.73028    1.522510    0.984830   4.2990   74.69 -0.1800 -0.0001  0.1798  1133.9382  0.126897 -434.138240 -434.129958 -434.129014 -434.170847  32.286 -1622.930919 -1631.953871 -1640.843791 -1513.269329
25904    gdb_25905          c1c(c(c[nH]1)O)C(=O)N       2.81323    1.540190    0.996100   5.5558   70.56 -0.1952 -0.0100  0.1851  1103.7382  0.114570 -454.022035 -454.014108 -454.013164 -454.054419  30.591 -1562.282174 -1570.639339 -1578.936263 -1459.218214
25905    gdb_25906             c1c(c(co1)N)C(=O)N       2.74872    1.518130    0.987660   1.8887   69.56 -0.1973 -0.0200  0.1773  1116.4003  0.114325 -454.004055 -453.996001 -453.995057 -454.036636  30.905 -1550.999563 -1559.277034 -1567.573958 -1448.059221
25906    gdb_25907               Cc1ccn(c1)C(=O)C       4.06836    1.073740    0.858590   2.4767   82.77 -0.2180 -0.0270  0.1910  1342.8669  0.147353 -402.024702 -402.015837 -402.014892 -402.058474  32.577 -1848.893145 -1859.328620 -1869.403904 -1727.207855
25907    gdb_25908               CC(=O)n1ccc(c1)N       4.15664    1.079230    0.862320   2.7805   80.40 -0.1925 -0.0220  0.1706  1302.9825  0.136595 -418.069955 -418.061314 -418.060370 -418.103239  32.445 -1728.685639 -1738.372495 -1747.855411 -1613.071498
25908    gdb_25909               CC(=O)n1ccc(c1)O       4.18826    1.078540    0.862290   3.9741   75.23 -0.2058 -0.0279  0.1779  1277.5326  0.123909 -437.946083 -437.937598 -437.936654 -437.979300  31.484 -1663.225782 -1672.121977 -1681.011897 -1554.307163
25909    gdb_25910               Cc1cn(cn1)C(=O)C       4.27569    1.074330    0.867850   1.5602   77.73 -0.2336 -0.0418  0.1918  1314.6708  0.135857 -418.084019 -418.075293 -418.074349 -418.117794  31.377 -1737.510925 -1747.144443 -1756.627359 -1622.204891
25910    gdb_25911               CC(=O)n1cc(nc1)N       4.38450    1.081160    0.872820   1.5430   75.50 -0.1999 -0.0372  0.1628  1273.6001  0.125169 -434.132716 -434.124248 -434.123303 -434.165957  31.221 -1619.464560 -1628.370795 -1637.260087 -1510.200810
25911    gdb_25912               CC(=O)n1cc(nc1)O       4.42983    1.081020    0.873710   2.8395   70.30 -0.2174 -0.0445  0.1729  1247.4820  0.112872 -454.012023 -454.003890 -454.002945 -454.045017  29.854 -1555.999554 -1564.227452 -1572.523749 -1453.318374
25912    gdb_25913               Cc1ccn(c1)C(=O)N       4.16851    1.080400    0.867460   3.0187   78.45 -0.2151 -0.0072  0.2078  1305.5005  0.137083 -418.088835 -418.080275 -418.079331 -418.122242  32.033 -1740.533008 -1750.270693 -1759.753609 -1624.996051
25913    gdb_25914               Cc1cn(cn1)C(=O)N       4.40296    1.079170    0.876420   2.6651   73.49 -0.2299 -0.0209  0.2090  1278.2538  0.125590 -434.148486 -434.140067 -434.139123 -434.181885  30.870 -1629.360376 -1638.297360 -1647.187280 -1520.195773
25914    gdb_25915     NC(=[NH2+])N1C=CC([O-])=C1       4.12440    1.096260    0.879400  10.0492   90.56 -0.1482 -0.0391  0.1091  1250.1727  0.124506 -434.060449 -434.051995 -434.051051 -434.093058  33.124 -1574.116367 -1583.031387 -1591.921307 -1464.456031
25915    gdb_25916               c1cn(cc1N)C(=O)N       4.26500    1.084820    0.870630   2.5025   75.61 -0.1895 -0.0043  0.1852  1266.6797  0.126356 -434.133381 -434.125064 -434.124120 -434.166248  31.860 -1619.881853 -1628.882842 -1637.772762 -1510.383415
25916    gdb_25917               c1cn(cc1O)C(=O)N       4.29914    1.084100    0.871060   4.3110   70.75 -0.2024 -0.0096  0.1928  1240.9865  0.113626 -454.009747 -454.001576 -454.000631 -454.042550  30.947 -1554.571344 -1562.775396 -1571.071693 -1451.770309
25917    gdb_25918               c1c(ncn1C(=O)N)N       4.52262    1.084770    0.881330   1.7162   70.71 -0.1969 -0.0185  0.1784  1237.9921  0.114944 -450.196547 -450.188413 -450.187469 -450.229345  30.653 -1510.914915 -1519.141558 -1527.438482 -1407.750553
25918    gdb_25919               c1c(ncn1C(=O)N)O       4.57158    1.084650    0.882650   3.6551   65.88 -0.2138 -0.0252  0.1885  1211.6412  0.102631 -470.076059 -470.068254 -470.067310 -470.108608  29.336 -1447.578549 -1455.123090 -1462.827018 -1350.995502
25919    gdb_25920                 Cc1cccn1C(=O)C       2.59979    1.629560    1.014240   2.0236   81.43 -0.2124 -0.0264  0.1860  1155.7632  0.147697 -402.023368 -402.014768 -402.013823 -402.056643  32.326 -1848.056048 -1858.657813 -1868.733097 -1726.058886
25920    gdb_25921                 CC(=O)n1cccc1N       2.69857    1.639610    1.028390   1.3904   78.46 -0.1790 -0.0230  0.1560  1120.6968  0.136633 -418.073287 -418.064871 -418.063927 -418.106151  32.331 -1730.776499 -1740.604544 -1750.087460 -1614.898804
25921    gdb_25922                 CC(=O)n1cccc1O       2.75743    1.656820    1.041680   3.2539   73.95 -0.1964 -0.0373  0.1591  1092.1811  0.124491 -437.956007 -437.948050 -437.947106 -437.988552  30.294 -1669.453182 -1678.680701 -1687.570621 -1560.112876
25922    gdb_25923                 Cc1nccn1C(=O)C       2.69292    1.621790    1.025010   3.1339   76.43 -0.2330 -0.0395  0.1935  1128.9407  0.136138 -418.083545 -418.075087 -418.074142 -418.116783  31.186 -1737.213486 -1747.015176 -1756.497465 -1621.570480
25923    gdb_25924                 CC(=O)n1ccnc1N       2.81185    1.633760    1.041110   2.3968   73.51 -0.1999 -0.0317  0.1682  1092.4279  0.125329 -434.140432 -434.132220 -434.131276 -434.173134  31.074 -1624.306419 -1633.373297 -1642.263217 -1514.704442
25924    gdb_25925                 CC(=O)n1ccnc1O       2.86713    1.653280    1.055510   4.9502   68.93 -0.2226 -0.0492  0.1734  1064.3870  0.113229 -454.019073 -454.011349 -454.010404 -454.051484  28.840 -1560.423493 -1568.908042 -1577.204338 -1457.376475
25925    gdb_25926                 Cc1cncn1C(=O)C       2.61962    1.632710    1.018490   1.6527   76.23 -0.2313 -0.0416  0.1897  1134.2067  0.136322 -418.081072 -418.072594 -418.071650 -418.114376  31.081 -1735.661656 -1745.450796 -1754.933713 -1620.060066
25926    gdb_25927                 CC(=O)n1cncc1N       2.71945    1.644060    1.033460   1.8607   73.47 -0.1950 -0.0386  0.1563  1098.5974  0.125261 -434.129663 -434.121386 -434.120442 -434.162554  31.046 -1617.548775 -1626.574864 -1635.464784 -1508.065397
25927    gdb_25928                 Cc1cccn1C(=O)N       2.66540    1.636790    1.035740   2.7113   77.38 -0.2096 -0.0070  0.2026  1116.4363  0.137458 -418.088157 -418.079850 -418.078906 -418.121019  31.737 -1740.107557 -1750.004002 -1759.486918 -1624.228608
25928    gdb_25929                 Cc1cncn1C(=O)N       2.68931    1.635810    1.040730   2.8414   72.31 -0.2278 -0.0207  0.2072  1095.1749  0.126036 -434.146252 -434.138041 -434.137097 -434.179205  30.551 -1627.958521 -1637.026026 -1645.915946 -1518.514049
25929    gdb_25930                 Cc1nccn1C(=O)N       2.75818    1.631460    1.045460   3.9888   72.51 -0.2304 -0.0187  0.2118  1090.1767  0.125900 -434.148754 -434.140564 -434.139620 -434.181647  30.619 -1629.528549 -1638.609232 -1647.499152 -1520.046426
25930    gdb_25931       NC(=[NH2+])N1C=NC=C1[O-]       2.81749    1.681370    1.059910   5.9873   70.12 -0.1986 -0.0186  0.1800  1051.8388  0.114832 -450.170708 -450.163136 -450.162192 -450.202824  29.424 -1494.700710 -1503.280013 -1511.576937 -1391.108387
25931    gdb_25932             c1cc(n(c1)C(=O)N)N       2.77309    1.647100    1.048360   1.6262   74.34 -0.1776 -0.0015  0.1761  1082.7110  0.126611 -434.138130 -434.130091 -434.129146 -434.170485  31.573 -1622.861893 -1632.037330 -1640.926622 -1513.042171
25932    gdb_25933             c1cc(n(c1)C(=O)N)O       2.83946    1.670840    1.055980   4.0733   69.93 -0.1931 -0.0129  0.1802  1055.7504  0.114159 -454.021063 -454.013400 -454.012456 -454.053219  29.829 -1561.672236 -1570.195063 -1578.491987 -1458.465203
25933    gdb_25934             c1cn(c(n1)N)C(=O)N       2.88503    1.644070    1.057340   3.1571   69.41 -0.1983 -0.0095  0.1888  1056.1846  0.115257 -450.205172 -450.197320 -450.196376 -450.237442  30.361 -1516.327180 -1524.730781 -1533.027705 -1412.831493
25934    gdb_25935             c1cn(c(n1)O)C(=O)N       2.95355    1.668520    1.068390   5.9697   64.91 -0.2185 -0.0225  0.1960  1028.5763  0.102801 -470.084584 -470.077085 -470.076141 -470.116710  28.504 -1452.928064 -1460.664622 -1468.368550 -1356.079579
25935    gdb_25936             c1c(n(cn1)C(=O)N)N       2.79912    1.647470    1.054470   2.4237   69.42 -0.1933 -0.0156  0.1778  1060.7085  0.115166 -450.195052 -450.187131 -450.186187 -450.227448  30.366 -1509.976789 -1518.337092 -1526.634016 -1406.560168
25936    gdb_25937               CC(=O)N1C=CNC1=N       2.82711    1.587500    1.023140   5.9265   74.87 -0.1917 -0.0096  0.1821  1109.8932  0.124087 -434.113287 -434.104614 -434.103669 -434.147185  31.578 -1607.272687 -1616.050283 -1624.939576 -1498.421211
25937    gdb_25938             CC(=O)n1cc[nH]c1=O       2.86151    1.589610    1.028490   6.1652   69.17 -0.2140 -0.0202  0.1938  1089.4003  0.112677 -454.025707 -454.017518 -454.016574 -454.058885  30.031 -1564.586387 -1572.779145 -1581.076069 -1462.020669
25938    gdb_25939               CC(=O)N1C=COC1=N       2.90349    1.574240    1.027340   5.3702   70.49 -0.2167 -0.0206  0.1961  1091.3339  0.112165 -453.987990 -453.979948 -453.979004 -454.021054  29.626 -1540.918631 -1549.203632 -1557.500556 -1438.281376
25939    gdb_25940                CC(=O)n1ccoc1=O       2.91752    1.616580    1.046830   1.7574   64.58 -0.2423 -0.0341  0.2082  1053.2867  0.100622 -473.906989 -473.899241 -473.898296 -473.939637  28.191 -1502.360712 -1509.941649 -1517.644949 -1406.199978
25940    gdb_25941         c1cn(c(=O)[nH]1)C(=N)N       2.90156    1.615880    1.046870   5.3939   68.91 -0.2110  0.0033  0.2143  1064.9967  0.115460 -450.191472 -450.183710 -450.182765 -450.223823  29.730 -1507.730307 -1516.190383 -1524.486680 -1404.285448
25941    gdb_25942              c1coc(=O)n1C(=N)N       2.97919    1.652010    1.064490   1.5915   65.09 -0.2299  0.0008  0.2307  1034.3482  0.102605 -470.069588 -470.062106 -470.061162 -470.101705  28.549 -1443.517939 -1451.265165 -1458.969093 -1346.663807
25942    gdb_25943               NC(=O)N1C=CNC1=N       2.90303    1.647380    1.050980   4.2574   69.49 -0.1948  0.0154  0.2102  1055.5494  0.114407 -450.200263 -450.192250 -450.191306 -450.232819  30.437 -1513.246739 -1521.549310 -1529.846234 -1409.930519
25943    gdb_25944         c1cn(c(=O)[nH]1)C(=O)N       2.92909    1.588190    1.054520   6.2755   65.07 -0.2108 -0.0026  0.2082  1051.1275  0.102535 -470.089902 -470.082053 -470.081109 -470.122614  29.309 -1456.265156 -1463.782087 -1471.486015 -1359.784393
25944    gdb_25945               NC(=O)N1C=COC1=N       2.97629    1.634180    1.054940   1.8596   65.35 -0.2181  0.0047  0.2228  1037.5121  0.102360 -470.073249 -470.065709 -470.064765 -470.105446  28.632 -1445.815249 -1453.526080 -1461.230008 -1349.011318
25945    gdb_25946              c1coc(=O)n1C(=O)N       3.01442    1.640950    1.062540   0.9151   60.12 -0.2405 -0.0066  0.2338  1016.5932  0.090490 -489.979038 -489.971664 -489.970720 -490.011164  27.465 -1398.967937 -1405.894381 -1413.005313 -1308.857017
25946    gdb_25947                 CC(=N)Nc1ccco1       4.78226    1.000450    0.859640   3.2162   78.89 -0.2019  0.0078  0.2097  1333.2790  0.136558 -418.041773 -418.033169 -418.032225 -418.076196  31.493 -1711.001180 -1720.711254 -1730.194170 -1596.101772
25947    gdb_25948                 CC(=N)Nc1cnco1       4.93876    0.993630    0.861370   2.5800   74.38 -0.2204 -0.0065  0.2139  1310.0425  0.125212 -434.100749 -434.092329 -434.091385 -434.135074  30.186 -1599.404979 -1608.341335 -1617.231255 -1490.821449
25948    gdb_25949                 CC(=N)Nc1ncco1       4.91302    1.019560    0.848820   3.8945   74.33 -0.2183  0.0004  0.2188  1312.6833  0.125511 -434.110858 -434.102599 -434.101655 -434.144349  30.073 -1605.748468 -1614.785852 -1623.675772 -1496.641595
25949    gdb_25950               CC(=N)OC1=CC=CN1       4.65596    0.993020    0.919570   2.4630   76.40 -0.2083  0.0221  0.2304  1300.4579  0.136431 -418.048972 -418.040456 -418.039512 -418.083069  31.387 -1715.518617 -1725.283912 -1734.766828 -1600.414641
25950    gdb_25951               CC(=N)OC1=CC=CO1       4.68775    1.001320    0.959860   1.4998   72.46 -0.2277  0.0091  0.2369  1261.9887  0.123782 -437.917613 -437.909321 -437.908377 -437.952076  29.930 -1645.360601 -1654.377905 -1663.267825 -1537.223858
25951    gdb_25952               CC(=N)OC1=CN=CN1       4.97497    1.045860    0.868840   5.0663   74.47 -0.2051 -0.0014  0.2037  1284.2546  0.125596 -434.109989 -434.101876 -434.100932 -434.143469  29.608 -1605.203163 -1614.332163 -1623.222083 -1496.089388
25952    gdb_25953               CC(=N)OC1=CN=CO1       4.90522    1.012840    0.973100   3.6421   68.16 -0.2349  0.0051  0.2400  1229.8615  0.112663 -453.974620 -453.966554 -453.965610 -454.008363  28.621 -1532.528835 -1540.798776 -1549.095700 -1430.317659
25953    gdb_25954               CC(=N)OC1=NC=CN1       4.88381    1.054530    0.871950   4.5187   73.00 -0.2189  0.0149  0.2338  1284.9867  0.125246 -434.114342 -434.106074 -434.105130 -434.148219  30.082 -1607.934709 -1616.966446 -1625.856366 -1499.070055
25954    gdb_25955               CC(=N)OC1=NC=CO1       4.84865    1.043170    1.004280   2.1736   67.87 -0.2372  0.0077  0.2450  1209.0688  0.112593 -453.977903 -453.969838 -453.968894 -454.011681  28.647 -1534.588947 -1542.859516 -1551.156440 -1432.399734
25955    gdb_25956              CC(=O)Cc1ccc[nH]1       4.52845    0.974650    0.829840   2.4371   79.58 -0.1938 -0.0226  0.1711  1380.5203  0.147793 -402.012894 -402.004219 -402.003275 -402.047138  31.979 -1841.483519 -1852.038220 -1862.114132 -1720.094413
25956    gdb_25957                 CC(=O)Cc1ccco1       3.97086    1.004620    0.915660   2.5861   75.34 -0.2190 -0.0136  0.2054  1284.9248  0.134906 -421.878011 -421.869356 -421.868412 -421.913056  30.991 -1769.114161 -1778.792860 -1788.275776 -1654.965254
25957    gdb_25958              CC(=O)Cc1cnc[nH]1       4.69421    0.971000    0.831540   4.1671   75.00 -0.2141 -0.0304  0.1837  1354.7492  0.136562 -418.072341 -418.063877 -418.062933 -418.106447  30.562 -1730.182875 -1739.980801 -1749.463717 -1615.084547
25958    gdb_25959                 CC(=O)Cc1cnco1       4.94587    0.944160    0.801520   4.1816   70.67 -0.2374 -0.0244  0.2130  1371.8066  0.123404 -437.938078 -437.929500 -437.928556 -437.973352  29.728 -1658.202573 -1667.040409 -1675.930329 -1550.574739
25959    gdb_25960              CC(=O)Cc1[nH]ccn1       4.71413    0.992130    0.839860   2.4738   75.03 -0.2133 -0.0290  0.1843  1345.3333  0.136453 -418.075698 -418.067245 -418.066301 -418.109748  30.647 -1732.289423 -1742.094251 -1751.577167 -1617.155954
25960    gdb_25961                 CC(=O)Cc1ncco1       3.67010    1.080280    0.950480   1.8460   71.63 -0.2367 -0.0275  0.2092  1237.3946  0.123732 -437.939605 -437.931146 -437.930202 -437.974744  29.641 -1659.160779 -1668.073289 -1676.963209 -1551.448232
25961    gdb_25962              CC(=O)Nc1ccc[nH]1       4.88450    0.973640    0.816020   5.0724   80.36 -0.1845  0.0132  0.1978  1371.3927  0.136345 -418.075091 -418.066021 -418.065077 -418.111326  32.347 -1731.908525 -1741.326180 -1750.809096 -1618.146163
25962    gdb_25963                 CC(=O)Nc1ccco1       4.94663    0.991500    0.830300   2.9133   75.97 -0.1999 -0.0005  0.1995  1337.2015  0.124234 -437.949375 -437.940856 -437.939911 -437.984042  30.482 -1665.291542 -1674.166402 -1683.055694 -1557.282810
25963    gdb_25964              CC(=O)Nc1cnc[nH]1       5.02179    0.979440    0.824050   6.8032   75.11 -0.2019  0.0040  0.2059  1339.2838  0.125129 -434.132851 -434.124101 -434.123157 -434.167913  30.882 -1619.549273 -1628.278551 -1637.168471 -1511.428218
25964    gdb_25965                 CC(=O)Nc1cnco1       4.96392    0.960490    0.920880   4.0688   68.19 -0.2470 -0.0053  0.2418  1277.4828  0.112567 -454.003485 -453.994971 -453.994027 -454.038803  29.222 -1550.641882 -1558.630700 -1566.927624 -1449.419033
25965    gdb_25966              CC(=O)Nc1[nH]ccn1       5.03046    1.037770    0.864900   1.7137   75.51 -0.2054 -0.0045  0.2009  1291.3584  0.126065 -434.151497 -434.143203 -434.142258 -434.186423  29.857 -1631.249806 -1640.265228 -1649.154520 -1523.043409
25966    gdb_25967                 CC(=O)Nc1ncco1       5.01554    1.004050    0.840980   4.4452   70.99 -0.2231 -0.0094  0.2137  1310.1740  0.112625 -454.005641 -453.997252 -453.996308 -454.040362  29.301 -1551.994792 -1560.062048 -1568.358972 -1450.397320
25967    gdb_25968              CC(=O)Oc1ccc[nH]1       4.93562    1.051580    0.871560   1.3875   75.10 -0.1970 -0.0078  0.1892  1286.5829  0.124307 -437.955944 -437.947580 -437.946635 -437.990021  30.309 -1669.413648 -1678.385772 -1687.275065 -1561.034687
25968    gdb_25969                 CC(=O)Oc1ccco1       4.83947    1.016060    0.976410   1.5877   68.21 -0.2206 -0.0014  0.2193  1233.0387  0.111470 -457.820421 -457.812173 -457.811229 -457.854652  29.112 -1596.642685 -1604.799047 -1613.095971 -1495.097923
25969    gdb_25970              CC(=O)Oc1cnc[nH]1       5.10913    1.047980    0.874310   3.3837   70.25 -0.2168 -0.0179  0.1990  1260.9036  0.113077 -454.013279 -454.005152 -454.004208 -454.047178  28.842 -1556.787706 -1565.019369 -1573.316293 -1454.674421
25970    gdb_25971                 CC(=O)Oc1cnco1       5.01015    1.017390    0.973310   2.9215   64.08 -0.2434 -0.0124  0.2310  1209.8119  0.100149 -473.878636 -473.870559 -473.869615 -473.912834  27.806 -1484.568950 -1491.943436 -1499.647364 -1389.380855
25971    gdb_25972              CC(=O)Oc1[nH]ccn1       5.03668    1.080910    0.894850   2.1785   69.82 -0.2186 -0.0182  0.2004  1242.7976  0.113103 -454.018948 -454.010881 -454.009937 -454.052602  28.834 -1560.345054 -1568.614368 -1576.911292 -1458.078030
25972    gdb_25973                 CC(=O)Oc1ncco1       4.94693    1.048160    1.003650   1.7217   63.82 -0.2455 -0.0105  0.2350  1189.5866  0.100098 -473.881928 -473.873870 -473.872926 -473.916100  27.820 -1486.634709 -1494.021118 -1501.725046 -1391.430299
25973    gdb_25974               c1coc(n1)OC(=N)N       4.92710    1.057910    1.014610   2.3254   64.34 -0.2362  0.0129  0.2491  1166.5581  0.101979 -470.034937 -470.027163 -470.026219 -470.068229  28.405 -1421.774124 -1429.338118 -1437.042046 -1325.657316
25974    gdb_25975            c1cc([nH]c1)CC(=O)N       4.31758    1.016680    0.868310   3.3892   75.72 -0.1917  0.0202  0.2119  1305.6389  0.137871 -418.085431 -418.076973 -418.076029 -418.119387  31.460 -1738.396968 -1748.198658 -1757.681574 -1623.204513
25975    gdb_25976               c1cc(oc1)CC(=O)N       4.24648    1.020060    0.898800   3.5202   71.82 -0.2210  0.0047  0.2257  1263.8749  0.125077 -437.951552 -437.943239 -437.942295 -437.985822  30.418 -1666.657629 -1675.661756 -1684.551676 -1558.399776
25976    gdb_25977            c1c([nH]cn1)CC(=O)N       4.52875    1.008540    0.864610   5.0181   71.16 -0.2118  0.0123  0.2241  1284.4659  0.126669 -434.144977 -434.136754 -434.135810 -434.178701  30.025 -1627.158447 -1636.218422 -1645.108342 -1518.197785
25977    gdb_25978               c1c(ocn1)CC(=O)N       4.37973    1.013180    0.895520   2.8922   67.58 -0.2386 -0.0113  0.2272  1244.3108  0.113724 -454.010837 -454.002676 -454.001732 -454.045050  29.168 -1555.255329 -1563.465656 -1571.762580 -1453.339082
25978    gdb_25979            c1cnc([nH]1)CC(=O)N       4.56192    1.029040    0.872390   3.2348   71.15 -0.2104  0.0138  0.2242  1276.4440  0.126545 -434.148358 -434.140145 -434.139201 -434.182021  30.129 -1629.280055 -1638.346305 -1647.236225 -1520.281115
25979    gdb_25980               c1coc(n1)CC(=O)N       4.62095    1.013490    0.857620   3.8789   67.75 -0.2397 -0.0087  0.2311  1268.2394  0.113956 -454.015512 -454.007587 -454.006643 -454.049537  28.746 -1558.188933 -1566.547353 -1574.844277 -1456.154715
25980    gdb_25981            c1cc([nH]c1)NC(=O)N       5.02400    1.023150    0.850720   3.4212   75.35 -0.1793  0.0298  0.2091  1291.3808  0.126789 -434.145885 -434.137715 -434.136771 -434.178891  31.176 -1627.728226 -1636.821458 -1645.711378 -1518.317011
25981    gdb_25982               c1cc(oc1)NC(=O)N       4.90124    0.974400    0.925140   3.5750   68.96 -0.2165  0.0157  0.2322  1259.4104  0.113677 -454.006229 -453.997982 -453.997038 -454.040458  30.047 -1552.363767 -1560.520129 -1568.817053 -1450.457561
25982    gdb_25983            c1c([nH]cn1)NC(=O)N       5.20955    1.020180    0.853740   4.8446   70.57 -0.1975  0.0206  0.2181  1264.5701  0.115534 -450.204418 -450.196461 -450.195516 -450.237330  29.745 -1515.854039 -1524.191751 -1532.488047 -1412.761212
25983    gdb_25984               c1c(ocn1)NC(=O)N       5.09045    0.982720    0.919510   4.6345   64.74 -0.2344  0.0015  0.2358  1233.4694  0.102489 -470.065640 -470.057630 -470.056686 -470.099403  28.718 -1441.040533 -1448.456434 -1456.160362 -1345.219281
25984    gdb_25985            c1cnc([nH]1)NC(=O)N       5.12857    1.050400    0.872390   2.8358   70.32 -0.1988  0.0217  0.2205  1247.6982  0.115640 -450.213177 -450.205287 -450.204343 -450.245897  29.710 -1521.350390 -1529.730145 -1538.027069 -1418.137082
25985    gdb_25986               c1coc(n1)NC(=O)N       5.12524    1.011540    0.862220   4.4529   66.39 -0.2204  0.0063  0.2266  1259.9210  0.102538 -470.067552 -470.059653 -470.058708 -470.101150  28.713 -1442.240330 -1449.725885 -1457.429186 -1346.315539
25986    gdb_25987            c1cc([nH]c1)OC(=O)N       5.04142    1.067530    0.881150   2.6942   69.89 -0.1908  0.0290  0.2198  1240.9136  0.113900 -454.020582 -454.012480 -454.011535 -454.054010  30.101 -1561.370404 -1569.617755 -1577.914051 -1458.961563
25987    gdb_25988               c1cc(oc1)OC(=O)N       4.90391    1.025210    0.992820   2.5208   64.38 -0.2173  0.0219  0.2392  1188.7921  0.100910 -473.885604 -473.877446 -473.876502 -473.919616  28.969 -1488.941433 -1496.265090 -1503.969018 -1393.636621
25988    gdb_25989            c1c([nH]cn1)OC(=O)N       5.22206    1.064630    0.884430   4.5897   65.36 -0.2101  0.0199  0.2301  1214.5427  0.102584 -470.078443 -470.070489 -470.069545 -470.111875  28.690 -1449.074531 -1456.525573 -1464.229501 -1353.045573
25989    gdb_25990               c1c(ocn1)OC(=O)N       5.08121    1.028480    0.989390   4.0555   60.20 -0.2399  0.0047  0.2445  1164.7839  0.089364 -489.944302 -489.936081 -489.935137 -489.980128  27.717 -1377.170784 -1383.565729 -1390.676661 -1289.381648
25990    gdb_25991            c1cnc([nH]1)OC(=O)N       5.14559    1.098530    0.905310   2.9492   64.96 -0.2119  0.0207  0.2326  1196.8985  0.102517 -470.084873 -470.076885 -470.075941 -470.118273  28.725 -1453.109414 -1460.539120 -1468.243048 -1357.060376
25991    gdb_25992               c1coc(n1)OC(=O)N       5.02949    1.067650    1.013140   2.2339   60.08 -0.2419  0.0066  0.2484  1145.1381  0.089848 -489.947074 -489.939316 -489.938372 -489.980550  27.484 -1378.910239 -1385.595720 -1392.706652 -1289.646457
25992    gdb_25993              CC(=N)Nc1c[nH]cn1       4.64394    0.994460    0.823280   5.0059   79.98 -0.1941  0.0205  0.2147  1340.3667  0.138461 -414.233517 -414.225231 -414.224287 -414.267152  31.154 -1670.447156 -1680.356150 -1689.839066 -1554.693081
25993    gdb_25994                 CC(=N)Nc1cocn1       4.71229    0.995320    0.826000   2.3258   75.22 -0.2130 -0.0066  0.2064  1318.1300  0.125919 -434.101533 -434.093498 -434.092554 -434.134905  29.778 -1599.896946 -1609.074893 -1617.964813 -1490.715400
25994    gdb_25995               CC(=N)OC1=CNC=C1       4.68955    0.962180    0.924690   3.5262   75.76 -0.2163  0.0324  0.2486  1307.9856  0.136506 -418.047104 -418.038549 -418.037605 -418.081588  31.417 -1714.346430 -1724.087253 -1733.570169 -1599.485300
25995    gdb_25996               CC(=N)OC1=CNC=N1       4.88392    1.031540    0.873450   5.2941   73.03 -0.2184  0.0162  0.2346  1289.7283  0.125363 -434.110149 -434.101882 -434.100938 -434.144412  29.999 -1605.303564 -1614.335928 -1623.225848 -1496.681129
25996    gdb_25997               CC(=N)OC1=COC=C1       4.88176    0.997810    0.837890   2.0966   73.28 -0.2117  0.0116  0.2233  1326.0460  0.124123 -437.911158 -437.902855 -437.901911 -437.945986  30.021 -1641.310030 -1650.320432 -1659.210352 -1533.402328
25997    gdb_25998               CC(=N)OC1=COC=N1       4.99309    1.040410    0.865620   1.9629   68.61 -0.2295  0.0023  0.2318  1273.5160  0.113055 -453.978931 -453.971004 -453.970060 -454.012246  28.547 -1535.234026 -1543.591191 -1551.888115 -1432.754277
25998    gdb_25999              CC(=O)Cc1cc[nH]c1       3.57762    1.008370    0.920670   3.1544   78.84 -0.2070 -0.0013  0.2057  1309.9872  0.147702 -402.007560 -401.998617 -401.997673 -402.043147  32.301 -1838.136386 -1848.522915 -1858.598827 -1717.590024
25999    gdb_26000              CC(=O)Cc1c[nH]cn1       3.63853    1.053040    0.921230   4.0544   75.14 -0.2178 -0.0028  0.2150  1273.8829  0.136519 -418.070172 -418.061596 -418.060651 -418.104768  30.889 -1728.821808 -1738.549453 -1748.031741 -1614.030959
26000    gdb_26001                 CC(=O)Cc1ccoc1       3.64637    1.000050    0.901590   2.7997   74.50 -0.2251 -0.0123  0.2127  1302.5790  0.135109 -421.873581 -421.864865 -421.863921 -421.909302  30.908 -1766.334296 -1775.974717 -1785.457633 -1652.609585
26001    gdb_26002                 CC(=O)Cc1cocn1       4.93923    0.943950    0.801320   1.6307   69.94 -0.2396 -0.0195  0.2201  1370.9369  0.123481 -437.939320 -437.930815 -437.929871 -437.974255  29.748 -1658.981939 -1667.865584 -1676.755504 -1551.141380
26002    gdb_26003              CC(=O)Nc1cc[nH]c1       4.92014    0.968670    0.813400   2.5191   78.55 -0.1908  0.0247  0.2155  1372.3928  0.137068 -418.079728 -418.071005 -418.070061 -418.114371  31.880 -1734.818284 -1744.453685 -1753.936601 -1620.056928
26003    gdb_26004              CC(=O)Nc1c[nH]cn1       5.02373    0.993140    0.833490   1.7659   74.25 -0.2028  0.0170  0.2199  1328.1651  0.125864 -434.145981 -434.137519 -434.136574 -434.181424  30.274 -1627.788466 -1636.698467 -1645.587759 -1519.906492
26004    gdb_26005                 CC(=O)Nc1ccoc1       5.01190    0.971700    0.818030   3.9459   73.65 -0.2093  0.0070  0.2163  1348.0099  0.124457 -437.946176 -437.937681 -437.936737 -437.981683  30.411 -1663.284141 -1672.174061 -1681.063981 -1555.802516
26005    gdb_26006                 CC(=O)Nc1cocn1       5.10865    0.995680    0.837690   2.1878   69.30 -0.2225 -0.0043  0.2182  1304.6326  0.113227 -454.013195 -454.004977 -454.004033 -454.047519  29.000 -1556.734995 -1564.909555 -1573.206479 -1454.888402
26006    gdb_26007              CC(=O)Oc1cc[nH]c1       4.92871    1.004980    0.839110   3.1058   73.51 -0.2029  0.0133  0.2162  1322.8370  0.124169 -437.951043 -437.942482 -437.941538 -437.985940  30.695 -1666.338227 -1675.186731 -1684.076651 -1558.473822
26007    gdb_26008              CC(=O)Oc1c[nH]cn1       4.88647    0.984810    0.971740   3.4174   67.44 -0.2267  0.0154  0.2422  1242.9896  0.112746 -454.012927 -454.004583 -454.003638 -454.047969  29.134 -1556.566822 -1564.662316 -1572.958613 -1455.170781
26008    gdb_26009                 CC(=O)Oc1ccoc1       5.01747    1.003060    0.840290   1.5266   69.07 -0.2218 -0.0026  0.2192  1301.8640  0.111684 -457.817048 -457.808786 -457.807842 -457.851960  29.137 -1594.526097 -1602.673674 -1610.970598 -1493.408669
26009    gdb_26010                 CC(=O)Oc1cocn1       4.99529    0.992300    0.962480   1.9606   63.42 -0.2482 -0.0063  0.2419  1224.1216  0.100223 -473.879240 -473.871183 -473.870239 -473.913489  27.797 -1484.947965 -1492.335001 -1500.038929 -1389.791873
26010    gdb_26011              c1c[nH]cc1CC(=O)N       4.45958    0.918810    0.880830   5.5711   75.09 -0.2119  0.0331  0.2449  1325.1376  0.137486 -418.081052 -418.072340 -418.071396 -418.116335  31.951 -1735.649106 -1745.291409 -1754.774325 -1621.289356
26011    gdb_26012            c1c(nc[nH]1)CC(=O)N       4.30191    1.013180    0.875430   5.9892   71.39 -0.2192  0.0183  0.2375  1273.8212  0.126888 -434.145818 -434.137776 -434.136832 -434.179386  29.933 -1627.686182 -1636.859737 -1645.749657 -1518.627628
26012    gdb_26013                 c1cocc1CC(=O)N       4.41542    0.907190    0.902760   3.1589   70.66 -0.2297  0.0061  0.2358  1301.5097  0.125024 -437.947492 -437.939074 -437.938130 -437.982176  30.490 -1664.109942 -1673.048181 -1681.938101 -1556.111878
26013    gdb_26014               c1c(nco1)CC(=O)N       4.88236    0.967820    0.820600   2.7638   66.19 -0.2350  0.0105  0.2455  1311.3138  0.113264 -454.010618 -454.002189 -454.001245 -454.045651  29.440 -1555.117904 -1563.160060 -1571.456984 -1453.716215
26014    gdb_26015              c1c[nH]cc1NC(=O)N       5.01450    0.978040    0.819180   2.4349   73.60 -0.1853  0.0433  0.2287  1329.3512  0.126700 -434.140221 -434.131914 -434.130970 -434.173447  31.546 -1624.174015 -1633.181279 -1642.071199 -1514.900852
26015    gdb_26016            c1c(nc[nH]1)NC(=O)N       5.12610    1.002980    0.839590   1.3982   69.55 -0.1967  0.0318  0.2285  1285.3558  0.115559 -450.206978 -450.198989 -450.198044 -450.239910  29.963 -1517.460462 -1525.778093 -1534.074390 -1414.380186
26016    gdb_26017                 c1cocc1NC(=O)N       5.10489    0.981690    0.824090   4.3481   69.00 -0.2037  0.0200  0.2237  1304.5759  0.114176 -454.007059 -453.999041 -453.998096 -454.040082  30.060 -1552.884600 -1561.184661 -1569.480958 -1450.221617
26017    gdb_26018               c1c(nco1)NC(=O)N       5.22213    1.005610    0.843900   2.8050   65.01 -0.2163  0.0042  0.2205  1261.7638  0.102933 -470.074628 -470.066848 -470.065904 -470.107441  28.684 -1446.680584 -1454.240812 -1461.944740 -1350.263199
26018    gdb_26019              c1c[nH]cc1OC(=O)N       5.02547    1.017040    0.855570   2.9713   68.82 -0.1993  0.0436  0.2429  1273.1739  0.113922 -454.014847 -454.006656 -454.005712 -454.048998  30.343 -1557.771640 -1565.963142 -1574.260066 -1455.816487
26019    gdb_26020            c1c(nc[nH]1)OC(=O)N       5.14982    1.056420    0.876860   1.1261   64.41 -0.2127  0.0289  0.2415  1226.2350  0.102809 -470.080883 -470.073038 -470.072094 -470.114016  28.756 -1450.605653 -1458.125093 -1465.829021 -1354.389070
26020    gdb_26021                 c1cocc1OC(=O)N       5.12026    1.016180    0.858820   2.5460   64.61 -0.2178  0.0179  0.2356  1250.3917  0.101406 -473.881473 -473.873551 -473.872607 -473.915295  28.833 -1486.349193 -1493.820943 -1501.524871 -1390.925154
26021    gdb_26022               c1c(nco1)OC(=O)N       5.05955    0.998180    0.982320   2.2385   59.57 -0.2457 -0.0023  0.2434  1179.1920  0.089987 -489.944041 -489.936303 -489.935359 -489.977970  27.390 -1377.007005 -1383.705036 -1390.815968 -1288.027483
26022    gdb_26023                 CC(=O)Cn1cccc1       4.45531    0.944500    0.940080   3.8212   79.16 -0.2012 -0.0209  0.1803  1331.3054  0.146921 -401.998574 -401.989593 -401.988649 -402.035057  31.993 -1832.497590 -1842.860274 -1852.936186 -1712.513477
26023    gdb_26024                 CC(=O)Cn1ccnc1       4.65741    0.969690    0.888940   5.3558   74.66 -0.2196 -0.0307  0.1889  1321.2181  0.135907 -418.057847 -418.049172 -418.048228 -418.093030  30.547 -1721.087760 -1730.753281 -1740.236197 -1606.665258
26024    gdb_26025               c1ccn(c1)CC(=O)N       4.31363    1.011220    0.909180   4.7355   75.43 -0.1979  0.0175  0.2154  1284.5405  0.136963 -418.068635 -418.059903 -418.058958 -418.104462  31.584 -1727.857327 -1737.487080 -1746.969368 -1613.838941
26025    gdb_26026               c1cn(cn1)CC(=O)N       4.49584    0.984900    0.958990   1.3719   70.06 -0.2371  0.0140  0.2511  1231.2968  0.126112 -434.132400 -434.124067 -434.123123 -434.166766  30.014 -1619.266267 -1628.257216 -1637.147136 -1510.708465
26026    gdb_26027               CC(C#C)C1=CC=CN1       3.17546    1.199230    0.967210   1.3664   84.48 -0.1984  0.0411  0.2395  1241.9417  0.147763 -364.819049 -364.810237 -364.809293 -364.853223  33.278 -1856.519889 -1866.989250 -1877.065162 -1735.342882
26027    gdb_26028               CC(C#C)C1=CC=CO1       3.18258    1.135340    1.050030   0.8043   80.64 -0.2197  0.0144  0.2340  1214.2903  0.135195 -384.686225 -384.677647 -384.676702 -384.719963  31.972 -1785.442573 -1795.170217 -1804.652506 -1670.729535
26028    gdb_26029               CC(C#C)C1=CN=CN1       3.24522    1.188940    0.973930   3.3557   79.83 -0.2191  0.0286  0.2478  1218.1132  0.136563 -380.877703 -380.869109 -380.868165 -380.911689  31.828 -1744.721631 -1754.438608 -1763.921524 -1629.804025
26029    gdb_26030               CC(C#C)C1=CN=CO1       3.25148    1.138980    1.044820   1.7265   76.10 -0.2429 -0.0011  0.2419  1191.9176  0.123973 -400.746291 -400.737904 -400.736960 -400.779923  30.622 -1674.530357 -1683.488675 -1692.378595 -1566.128177
26030    gdb_26031               CC(C#C)C1=NC=CN1       3.21089    1.273360    0.959640   2.8877   79.73 -0.2181  0.0328  0.2509  1207.0275  0.136508 -380.881726 -380.873168 -380.872224 -380.915673  31.892 -1747.246100 -1756.985667 -1766.468583 -1632.304021
26031    gdb_26032               CC(C#C)C1=NC=CO1       3.14991    1.260660    0.998590   1.1082   75.74 -0.2426  0.0006  0.2432  1184.4984  0.123760 -400.747765 -400.739339 -400.738395 -400.781766  30.766 -1675.455305 -1684.389151 -1693.279071 -1567.284676
26032    gdb_26033               CC(C#N)C1=CC=CN1       3.20736    1.190410    0.981680   2.4763   79.41 -0.2137  0.0225  0.2362  1214.1233  0.137470 -380.927126 -380.918646 -380.917702 -380.961109  31.227 -1775.735008 -1785.523521 -1795.006437 -1660.815520
26033    gdb_26034               CC(C#N)C1=CC=CO1       3.22271    1.134090    1.055600   4.2064   75.59 -0.2354 -0.0025  0.2329  1188.3315  0.124962 -400.794221 -400.786005 -400.785061 -400.827805  29.859 -1704.606863 -1713.672486 -1722.562406 -1596.174563
26034    gdb_26035               CC(C#N)C1=CN=CN1       3.19992    1.260180    0.935510   1.6508   74.41 -0.2348  0.0145  0.2493  1196.7425  0.126296 -396.984496 -396.976260 -396.975315 -397.018614  29.748 -1663.131028 -1672.183473 -1681.072766 -1554.673628
26035    gdb_26036               CC(C#N)C1=CN=CO1       3.29789    1.136840    1.049460   3.3669   71.09 -0.2601 -0.0178  0.2423  1166.5504  0.113673 -416.853117 -416.845084 -416.844140 -416.886585  28.555 -1592.960462 -1601.251738 -1609.548662 -1490.832745
26036    gdb_26037               CC(C#N)C1=NC=CN1       3.22280    1.288440    0.965340   1.1708   74.61 -0.2326  0.0157  0.2484  1177.4921  0.126213 -396.989046 -396.980825 -396.979881 -397.022903  29.815 -1665.986194 -1675.048052 -1683.937972 -1557.365014
26037    gdb_26038               CC(C#N)C1=NC=CO1       3.20291    1.265540    0.997130   3.6031   70.75 -0.2586 -0.0164  0.2422  1159.4927  0.113491 -416.854615 -416.846556 -416.845612 -416.888401  28.673 -1593.900470 -1602.175432 -1610.472356 -1491.972301
26038    gdb_26039               NC(C#C)C1=CC=CO1       3.24414    1.140250    1.057810   0.5379   77.33 -0.2226  0.0085  0.2310  1187.4636  0.124514 -400.727347 -400.718910 -400.717966 -400.760918  31.381 -1662.642826 -1671.569769 -1680.459689 -1554.202369
26039    gdb_26040               NC(C#C)C1=CN=CO1       3.31057    1.143110    1.052610   2.3266   72.77 -0.2449 -0.0059  0.2390  1165.6900  0.113242 -416.787091 -416.778830 -416.777885 -416.820601  30.057 -1551.528553 -1559.676757 -1567.973054 -1449.427191
26040    gdb_26041               NC(C#C)C1=NC=CN1       3.18355    1.195730    1.024360   3.1051   76.59 -0.2248  0.0184  0.2432  1182.5171  0.125694 -396.919776 -396.911281 -396.910337 -396.953764  31.462 -1622.518646 -1631.408566 -1640.298486 -1513.979669
26041    gdb_26042               NC(C#C)C1=NC=CO1       3.18981    1.268190    1.002160   1.9179   71.89 -0.2459 -0.0031  0.2428  1157.5684  0.112878 -416.788354 -416.779978 -416.779034 -416.822338  30.277 -1552.321097 -1560.397137 -1568.694061 -1450.517174
26042    gdb_26043               NC(C#N)C1=CC=CN1       3.33573    1.141910    0.959590   5.4648   76.24 -0.2181  0.0065  0.2246  1213.7449  0.126531 -396.964140 -396.955733 -396.954789 -396.997938  30.851 -1650.357455 -1659.302596 -1668.192516 -1541.699252
26043    gdb_26044               NC(C#N)C1=CC=CO1       3.28906    1.140040    1.063150   3.0850   72.35 -0.2390 -0.0091  0.2298  1161.2916  0.114190 -416.834888 -416.826817 -416.825873 -416.868280  29.323 -1581.521600 -1589.789031 -1598.085955 -1479.346192
26044    gdb_26045               NC(C#N)C1=CN=CN1       3.42459    1.209560    0.922900   5.2518   71.41 -0.2358  0.0014  0.2372  1188.4163  0.115759 -413.027572 -413.019611 -413.018667 -413.060716  29.049 -1541.557435 -1549.893264 -1558.190188 -1438.866214
26045    gdb_26046               NC(C#N)C1=CN=CO1       3.33850    1.145890    1.052310   3.6155   67.77 -0.2594 -0.0264  0.2329  1140.3515  0.102807 -432.892235 -432.884329 -432.883385 -432.925532  28.065 -1468.903188 -1476.384977 -1484.088905 -1373.045540
26046    gdb_26047               NC(C#N)C1=NC=CN1       3.44364    1.236760    0.942110   5.7567   71.62 -0.2328  0.0067  0.2395  1176.6383  0.115709 -413.028734 -413.020805 -413.019861 -413.061805  29.098 -1542.286600 -1550.642510 -1558.939434 -1439.549572
26047    gdb_26048               NC(C#N)C1=NC=CO1       3.26461    1.208130    1.046130   2.9745   67.57 -0.2619 -0.0225  0.2394  1132.2591  0.102730 -432.894513 -432.886592 -432.885648 -432.928077  28.146 -1470.332653 -1477.805030 -1485.508958 -1374.642551
26048    gdb_26049               OC(C#C)C1=CC=CN1       3.38057    1.205160    0.916770   0.8629   77.14 -0.2065  0.0158  0.2223  1220.3812  0.124401 -400.740606 -400.732169 -400.731225 -400.774105  31.838 -1670.962968 -1679.889911 -1688.779831 -1562.477330
26049    gdb_26050               OC(C#C)C1=CC=CO1       3.27618    1.149550    1.053990   1.5760   73.65 -0.2272 -0.0007  0.2265  1167.3643  0.111682 -420.606546 -420.598236 -420.597292 -420.640097  30.615 -1599.110050 -1607.228134 -1615.525058 -1497.394606
26050    gdb_26051               OC(C#C)C1=CN=CN1       3.41876    1.208810    0.923010   2.2678   72.47 -0.2279  0.0059  0.2338  1194.5032  0.113156 -416.798804 -416.790564 -416.789620 -416.832260  30.415 -1558.878566 -1567.039948 -1575.336872 -1456.743318
26051    gdb_26052               OC(C#C)C1=CN=CO1       3.34945    1.150270    1.048990   1.6833   69.12 -0.2500 -0.0147  0.2353  1145.9907  0.100421 -436.665843 -436.657717 -436.656773 -436.699292  29.282 -1487.715280 -1495.059645 -1502.763573 -1392.313204
26052    gdb_26053               OC(C#C)C1=NC=CN1       3.42814    1.235120    0.946960   2.6126   72.54 -0.2231  0.0149  0.2380  1181.0674  0.112971 -416.799247 -416.790998 -416.790054 -416.832751  30.537 -1559.156552 -1567.312287 -1575.609211 -1457.051425
26053    gdb_26054               OC(C#C)C1=NC=CO1       3.21242    1.251710    1.033840   2.5845   68.40 -0.2535 -0.0107  0.2428  1130.7565  0.100306 -436.667512 -436.659410 -436.658466 -436.701036  29.326 -1488.762592 -1496.122018 -1503.825946 -1393.407580
26054    gdb_26055               OC(C#N)C1=CC=CN1       3.39973    1.206110    0.925320   4.3669   72.48 -0.2241 -0.0050  0.2191  1191.6399  0.114019 -416.846485 -416.838358 -416.837414 -416.880099  29.819 -1588.798822 -1597.031113 -1605.328037 -1486.762721
26055    gdb_26056               OC(C#N)C1=CC=CO1       3.31859    1.148000    1.061300   4.0828   68.71 -0.2456 -0.0204  0.2253  1141.2818  0.101372 -436.712401 -436.704471 -436.703527 -436.745752  28.533 -1516.930844 -1524.398201 -1532.102129 -1421.467272
26056    gdb_26057               OC(C#N)C1=CN=CN1       3.44326    1.208170    0.931320   4.7793   67.83 -0.2464 -0.0154  0.2309  1166.7454  0.102734 -432.903396 -432.895483 -432.894539 -432.936808  28.418 -1475.906816 -1483.384213 -1491.088141 -1380.121332
26057    gdb_26058               OC(C#N)C1=CN=CO1       3.39511    1.148900    1.054740   2.3676   64.22 -0.2702 -0.0345  0.2357  1120.5469  0.090037 -452.770344 -452.762591 -452.761647 -452.803590  27.248 -1404.686427 -1411.375673 -1418.486605 -1315.534340
26058    gdb_26059               OC(C#N)C1=NC=CN1       3.28081    1.285980    0.979940   4.5616   67.28 -0.2499 -0.0017  0.2482  1131.9958  0.102581 -432.907262 -432.899404 -432.898460 -432.940733  28.365 -1478.332765 -1485.844676 -1493.548604 -1382.584305
26059    gdb_26060               OC(C#N)C1=NC=CO1       3.27477    1.256640    1.030570   4.4763   63.54 -0.2713 -0.0296  0.2417  1106.6765  0.089940 -452.772319 -452.764605 -452.763661 -452.805558  27.268 -1405.925757 -1412.639476 -1419.750408 -1316.769278
26060    gdb_26061               CC(C#C)C1=CNC=C1       3.23768    1.163710    0.917670   1.9008   83.57 -0.2040  0.0460  0.2500  1273.8122  0.147688 -364.816659 -364.807827 -364.806883 -364.850584  33.507 -1855.020143 -1865.476953 -1875.552865 -1733.686885
26061    gdb_26062               CC(C#C)C1=CNC=N1       3.30273    1.201340    0.934100   3.2479   79.40 -0.2219  0.0311  0.2530  1234.4144  0.136421 -380.879503 -380.870930 -380.869986 -380.913127  32.082 -1745.851147 -1755.581302 -1765.064218 -1630.706383
26062    gdb_26063               CC(C#C)C1=COC=C1       3.25500    1.171700    0.916800   0.9347   79.07 -0.2232  0.0192  0.2424  1254.1407  0.135246 -384.683723 -384.675177 -384.674233 -384.717393  31.991 -1783.872545 -1793.620270 -1803.103186 -1669.116837
26063    gdb_26064               CC(C#C)C1=COC=N1       3.32352    1.202940    0.934950   0.8479   74.95 -0.2443  0.0019  0.2462  1215.9558  0.123927 -400.747642 -400.739299 -400.738355 -400.781103  30.709 -1675.378121 -1684.364050 -1693.253970 -1566.868638
26064    gdb_26065               CC(C#N)C1=CNC=C1       3.25418    1.172500    0.925360   4.2148   78.40 -0.2177  0.0323  0.2500  1242.9451  0.137537 -380.926580 -380.918119 -380.917175 -380.960391  31.309 -1775.392388 -1785.192824 -1794.675740 -1660.364969
26065    gdb_26066               CC(C#N)C1=CNC=N1       3.31748    1.211700    0.940910   4.2886   74.26 -0.2368  0.0177  0.2545  1203.9583  0.126229 -396.988967 -396.980755 -396.979811 -397.022491  29.910 -1665.936621 -1675.004126 -1683.894046 -1557.106480
26066    gdb_26067               CC(C#N)C1=COC=C1       3.27895    1.177920    0.923780   4.0370   73.98 -0.2375  0.0054  0.2428  1224.4833  0.125008 -400.792045 -400.783849 -400.782905 -400.825595  29.876 -1703.241404 -1712.319576 -1721.209496 -1594.787768
26067    gdb_26068               CC(C#N)C1=COC=N1       3.34758    1.209520    0.940820   2.8687   69.91 -0.2600 -0.0119  0.2481  1187.0501  0.113638 -416.855447 -416.847444 -416.846500 -416.888814  28.620 -1594.422558 -1602.732660 -1611.029584 -1492.231462
26068    gdb_26069               NC(C#C)C1=COC=N1       3.31078    1.115890    1.036570   0.9237   72.04 -0.2434 -0.0034  0.2400  1179.2770  0.113289 -416.787309 -416.779092 -416.778148 -416.820729  30.092 -1551.665350 -1559.841164 -1568.138088 -1449.507512
26069    gdb_26070               NC(C#N)C1=CNC=C1       3.27996    1.172350    0.934450   5.4505   74.95 -0.2223  0.0248  0.2470  1216.2096  0.126677 -396.966217 -396.957843 -396.956898 -396.999941  30.837 -1651.660791 -1660.626640 -1669.515932 -1542.956152
26070    gdb_26071               NC(C#N)C1=CNC=N1       3.31290    1.120400    1.043540   5.6096   71.45 -0.2435  0.0101  0.2536  1169.2452  0.115625 -413.028768 -413.020733 -413.019789 -413.062100  29.280 -1542.307935 -1550.597329 -1558.894253 -1439.734687
26071    gdb_26072               NC(C#N)C1=COC=C1       3.33314    1.190580    0.910740   2.2582   70.59 -0.2365  0.0024  0.2388  1204.0149  0.114378 -416.833894 -416.825910 -416.824966 -416.867129  29.268 -1580.897856 -1589.219881 -1597.516805 -1478.623930
26072    gdb_26073               NC(C#N)C1=COC=N1       3.38193    1.221930    0.941950   3.7978   66.31 -0.2602 -0.0165  0.2437  1160.7147  0.102847 -432.894959 -432.887088 -432.886144 -432.928195  28.087 -1470.612522 -1478.116275 -1485.820203 -1374.716597
26073    gdb_26074               OC(C#C)C1=CNC=C1       3.28902    1.194200    0.907270   2.8372   76.12 -0.2094  0.0310  0.2404  1229.3142  0.124305 -400.738120 -400.729613 -400.728669 -400.771726  32.081 -1669.402981 -1678.285998 -1687.175918 -1560.984486
26074    gdb_26075               OC(C#C)C1=CNC=N1       3.31153    1.212230    0.948700   3.7977   72.11 -0.2272  0.0274  0.2547  1188.0136  0.112822 -416.797655 -416.789310 -416.788366 -416.831238  30.793 -1558.157558 -1566.253051 -1574.549975 -1456.102004
26075    gdb_26076               OC(C#C)C1=COC=C1       3.31008    1.188970    0.912990   1.4160   71.62 -0.2286  0.0112  0.2398  1209.5225  0.111802 -420.604449 -420.596214 -420.595269 -420.637858  30.601 -1597.794164 -1605.959311 -1614.255607 -1495.989614
26076    gdb_26077               OC(C#C)C1=COC=N1       3.33840    1.206250    0.953280   1.4997   67.72 -0.2496 -0.0017  0.2479  1169.2503  0.100269 -436.665412 -436.657276 -436.656332 -436.698857  29.457 -1487.444824 -1494.782914 -1502.486842 -1392.040238
26077    gdb_26078               OC(C#N)C1=CNC=C1       3.32681    1.194230    0.925400   5.0173   71.57 -0.2283  0.0135  0.2418  1195.6182  0.114052 -416.847129 -416.838970 -416.838026 -416.880696  29.949 -1589.202938 -1597.415148 -1605.712072 -1487.137344
26078    gdb_26079               OC(C#N)C1=CNC=N1       3.31096    1.157510    1.029710   7.0618   67.40 -0.2512  0.0020  0.2532  1144.7372  0.102949 -432.907789 -432.899981 -432.899037 -432.941194  28.269 -1478.663463 -1486.206748 -1493.910676 -1382.873586
26079    gdb_26080               OC(C#N)C1=COC=C1       3.35037    1.195800    0.914110   2.9242   66.74 -0.2445 -0.0075  0.2370  1182.3462  0.101479 -436.710316 -436.702446 -436.701502 -436.743604  28.515 -1515.622488 -1523.127495 -1530.831423 -1420.119383
26080    gdb_26081               OC(C#N)C1=COC=N1       3.36675    1.131990    1.042330   4.4730   63.18 -0.2739 -0.0264  0.2475  1129.1929  0.090265 -452.772724 -452.765079 -452.764135 -452.805910  27.103 -1406.179898 -1412.936915 -1420.047847 -1316.990161
26081    gdb_26082               CC(C#C)N1C=CC=C1       3.28235    1.163520    1.013260   1.8773   83.92 -0.2029  0.0339  0.2368  1225.4609  0.147396 -364.809151 -364.800441 -364.799497 -364.843117  32.876 -1850.308805 -1860.842171 -1870.918083 -1729.001276
26082    gdb_26083               CC(C#C)N1C=CN=C1       3.32697    1.203800    0.997370   3.9242   79.18 -0.2226  0.0253  0.2479  1199.0906  0.136224 -380.868082 -380.859575 -380.858631 -380.901938  31.460 -1738.684367 -1748.455937 -1757.938853 -1623.685185
26083    gdb_26084               CC(C#N)N1C=CC=C1       3.29097    1.152040    1.031380   3.3881   78.94 -0.2176  0.0144  0.2320  1198.9539  0.137002 -380.914679 -380.906288 -380.905344 -380.948598  30.897 -1767.924404 -1777.768765 -1787.251681 -1652.964755
26084    gdb_26085               CC(C#N)N1C=CN=C1       3.35260    1.186840    1.016560   4.6290   74.26 -0.2377  0.0049  0.2425  1172.7749  0.125712 -396.972155 -396.963941 -396.962996 -397.006154  29.531 -1655.386940 -1664.453190 -1673.342482 -1546.854866
26085    gdb_26086             CC(C)(C)c1ccc[nH]1       3.03455    1.203940    1.065150   1.7465   88.64 -0.1941  0.0503  0.2444  1258.0818  0.194285 -367.262566 -367.253080 -367.252136 -367.296466  37.022 -2134.145559 -2147.746189 -2160.194085 -1986.054690
26086    gdb_26087                CC(C)(C)c1ccco1       3.05845    1.237030    1.093720   0.4029   84.78 -0.2123  0.0242  0.2365  1222.5065  0.181805 -387.134052 -387.124831 -387.123887 -387.167726  35.591 -2065.772806 -2078.651173 -2090.506073 -1924.277684
26087    gdb_26088             CC(C)(C)c1cnc[nH]1       3.08850    1.202800    1.070900   3.7068   84.06 -0.2144  0.0361  0.2505  1233.2086  0.183093 -383.322322 -383.313053 -383.312109 -383.356112  35.572 -2023.038815 -2035.886435 -2047.741335 -1881.256294
26088    gdb_26089                CC(C)(C)c1cnco1       3.11282    1.233790    1.098290   2.1021   80.30 -0.2351  0.0079  0.2431  1199.2004  0.170563 -403.194899 -403.185844 -403.184900 -403.228524  34.278 -1955.350674 -1967.444028 -1978.705932 -1820.202179
26089    gdb_26090             CC(C)(C)c1[nH]ccn1       3.06533    1.245680    1.100800   3.1996   84.51 -0.2131  0.0396  0.2527  1215.1890  0.183080 -383.325360 -383.316116 -383.315172 -383.359476  35.578 -2024.945188 -2037.808495 -2049.663395 -1883.367235
26090    gdb_26091                CC(C)(C)c1ncco1       3.08806    1.276060    1.128360   1.2984   80.39 -0.2357  0.0097  0.2454  1182.4065  0.170327 -403.197011 -403.187879 -403.186934 -403.231017  34.438 -1956.675973 -1968.721009 -1979.982285 -1821.766559
26091    gdb_26092             CC(C)(c1ccc[nH]1)O       3.14387    1.215180    1.073890   0.8118   81.66 -0.1986  0.0430  0.2415  1210.6849  0.170823 -403.194501 -403.185346 -403.184402 -403.228109  35.607 -1955.100926 -1967.131528 -1978.393432 -1819.941762
26092    gdb_26093                CC(C)(c1ccco1)O       3.16174    1.234360    1.098720   1.1626   77.81 -0.2174  0.0188  0.2362  1180.2619  0.157968 -423.061925 -423.052890 -423.051946 -423.095542  34.492 -1884.179231 -1895.396582 -1906.065490 -1755.763279
26093    gdb_26094             CC(C)(c1cnc[nH]1)O       3.20370    1.212650    1.078120   2.5822   77.01 -0.2192  0.0298  0.2490  1186.7511  0.159557 -419.253411 -419.244439 -419.243494 -419.286992  34.213 -1843.463310 -1854.719566 -1865.387847 -1714.664577
26094    gdb_26095                CC(C)(c1cnco1)O       3.21835    1.239900    1.110590   3.2465   73.51 -0.2350  0.0073  0.2423  1153.7809  0.146448 -439.120814 -439.111814 -439.110869 -439.154634  33.388 -1772.528437 -1782.878571 -1792.953855 -1650.617244
26095    gdb_26096             CC(C)(c1[nH]ccn1)O       3.17084    1.254150    1.113670   2.3521   77.27 -0.2164  0.0351  0.2515  1167.8014  0.159372 -419.257096 -419.248080 -419.247136 -419.290727  34.371 -1845.775680 -1857.004326 -1867.673234 -1717.008324
26096    gdb_26097                CC(C)(c1ncco1)O       3.20684    1.287560    1.132770   1.4583   73.51 -0.2400  0.0042  0.2443  1139.9988  0.146315 -439.120870 -439.111874 -439.110930 -439.154793  33.441 -1772.563578 -1782.916221 -1792.992133 -1650.717018
26097    gdb_26098             CC(C)(C)c1cc[nH]c1       3.04364    1.174760    1.042310   1.8448   88.19 -0.2000  0.0507  0.2507  1273.9297  0.194213 -367.260800 -367.251305 -367.250361 -367.294738  37.121 -2133.037378 -2146.632360 -2159.080256 -1984.970354
26098    gdb_26099             CC(C)(C)c1c[nH]cn1       3.07798    1.218640    1.080780   3.3227   84.30 -0.2173  0.0356  0.2528  1227.6248  0.182991 -383.324409 -383.315179 -383.314235 -383.358010  35.687 -2024.348427 -2037.220519 -2049.075419 -1882.447306
26099    gdb_26100                CC(C)(C)c1ccoc1       3.07229    1.173540    1.044970   0.7983   83.69 -0.2188  0.0238  0.2425  1254.3394  0.181788 -387.129069 -387.119853 -387.118909 -387.162798  35.610 -2062.645928 -2075.527433 -2087.382333 -1921.185319
26100    gdb_26101                CC(C)(C)c1cocn1       3.10633    1.215370    1.082080   1.1199   79.78 -0.2393  0.0068  0.2461  1209.6061  0.170516 -403.193680 -403.184668 -403.183724 -403.227174  34.328 -1954.585741 -1966.706077 -1977.967981 -1819.355041
26101    gdb_26102             CC(C)(c1cc[nH]c1)O       3.15246    1.181390    1.045000   3.2912   81.16 -0.2064  0.0417  0.2481  1229.2106  0.170571 -403.190776 -403.181480 -403.180535 -403.224690  35.973 -1952.763455 -1964.705579 -1975.966855 -1817.796309
26102    gdb_26103             CC(C)(c1c[nH]cn1)O       3.18308    1.217880    1.088140   3.5357   77.15 -0.2207  0.0315  0.2522  1184.0240  0.159222 -419.253878 -419.244821 -419.243877 -419.287426  34.583 -1843.756356 -1854.959275 -1865.628183 -1714.936916
26103    gdb_26104                CC(C)(c1ccoc1)O       3.18501    1.179640    1.046190   0.7445   76.68 -0.2249  0.0162  0.2412  1210.4979  0.158115 -423.058155 -423.049133 -423.048189 -423.091904  34.471 -1881.813522 -1893.039031 -1903.707939 -1753.480402
26104    gdb_26105                CC(C)(c1cocn1)O       3.21304    1.223600    1.096190   0.9074   72.93 -0.2380  0.0071  0.2452  1162.7279  0.146560 -439.122124 -439.113212 -439.112268 -439.155647  33.370 -1773.350474 -1783.755828 -1793.831740 -1651.252910
26105    gdb_26106                CC(C)(C)n1cccc1       3.05150    1.250090    1.104560   2.2673   88.05 -0.1966  0.0512  0.2477  1225.3593  0.194166 -367.256818 -367.247527 -367.246583 -367.290772  36.461 -2130.538637 -2144.261631 -2156.709527 -1982.481654
26106    gdb_26107                CC(C)(C)n1ccnc1       3.10283    1.251730    1.112490   4.2254   83.34 -0.2172  0.0376  0.2548  1199.8158  0.183041 -383.317464 -383.308379 -383.307435 -383.351191  35.044 -2019.990377 -2032.953457 -2044.808358 -1878.168322
26107    gdb_26108                 CC(=Nc1cnco1)N       4.75641    1.040480    0.858660   4.9406   82.17 -0.1942 -0.0137  0.1805  1285.7804  0.125035 -434.113142 -434.104726 -434.103781 -434.146931  30.836 -1607.181698 -1616.120564 -1625.009857 -1498.261824
26108    gdb_26109                 CC(=Nc1ncco1)N       4.67762    1.076260    0.883910   4.4619   81.32 -0.1983 -0.0150  0.1833  1262.8368  0.124850 -434.113907 -434.105430 -434.104486 -434.148329  30.933 -1607.661743 -1616.562330 -1625.452250 -1499.139081
26109    gdb_26110               Cc1cc[nH]c1C(C)C       2.37943    1.285620    1.026680   1.5907   90.03 -0.1897  0.0533  0.2429  1305.8916  0.193940 -367.266442 -367.256353 -367.255409 -367.302198  37.249 -2136.577784 -2149.800026 -2162.247922 -1989.651571
26110    gdb_26111                  Cc1ccoc1C(C)C       2.40265    1.313950    1.048960   0.6606   86.00 -0.2067  0.0283  0.2349  1274.4258  0.181644 -387.138252 -387.128535 -387.127591 -387.173183  35.743 -2068.408343 -2080.975466 -2092.830366 -1927.702000
26111    gdb_26112             Cc1c([nH]cn1)C(C)C       2.47125    1.271240    1.034010   3.4092   85.66 -0.2059  0.0396  0.2455  1282.0934  0.182750 -383.329180 -383.319384 -383.318440 -383.364432  35.819 -2027.342272 -2039.859194 -2051.714094 -1886.477169
26112    gdb_26113                Cc1c(ocn1)C(C)C       2.49825    1.295640    1.054910   1.8177   81.74 -0.2255  0.0126  0.2381  1252.6494  0.170400 -403.202234 -403.192738 -403.191793 -403.236952  34.439 -1959.953453 -1971.770075 -1983.031351 -1825.490824
26113    gdb_26114             CC(C)c1c(cc[nH]1)N       2.43586    1.293010    1.027150   1.7576   86.58 -0.1686  0.0551  0.2237  1276.7185  0.182894 -383.309824 -383.299788 -383.298844 -383.345977  37.230 -2015.196208 -2027.562528 -2039.417428 -1874.896491
26114    gdb_26115                CC(C)c1c(cco1)N       2.46100    1.311680    1.050930   1.5205   82.75 -0.1858  0.0308  0.2167  1247.1521  0.170837 -403.181632 -403.172109 -403.171165 -403.216201  35.509 -1947.025513 -1958.825192 -1970.087096 -1812.469385
26115    gdb_26116             CC(C)c1c(nc[nH]1)N       2.53325    1.274160    1.035940   2.8849   82.24 -0.1821  0.0384  0.2205  1254.4755  0.172029 -399.376340 -399.366699 -399.365754 -399.411238  35.541 -1908.331425 -1920.056431 -1931.317707 -1773.621558
26116    gdb_26117                CC(C)c1c(nco1)N       2.56996    1.288220    1.056730   1.7950   78.62 -0.1960  0.0134  0.2094  1227.0547  0.159615 -419.248749 -419.239408 -419.238464 -419.283293  34.205 -1840.537863 -1851.562568 -1862.231476 -1712.343422
26117    gdb_26118             CC(C)c1c(cc[nH]1)O       2.46233    1.287420    1.036140   1.2964   82.60 -0.1784  0.0505  0.2289  1256.0394  0.170427 -403.189037 -403.179237 -403.178293 -403.223973  36.323 -1951.672217 -1963.298076 -1974.559980 -1817.346385
26118    gdb_26119                CC(C)c1c(cco1)O       2.48409    1.311680    1.055800   1.6032   78.88 -0.1959  0.0248  0.2207  1226.8957  0.158053 -423.059140 -423.049643 -423.048698 -423.093847  34.719 -1882.431619 -1893.359060 -1904.027341 -1754.699652
26119    gdb_26120             CC(C)c1c(nc[nH]1)O       2.57286    1.267920    1.042150   2.6373   78.43 -0.1911  0.0337  0.2248  1234.0959  0.159805 -419.258117 -419.248885 -419.247941 -419.292410  34.375 -1846.416367 -1857.509471 -1868.178379 -1718.064421
26120    gdb_26121                CC(C)c1c(nco1)O       2.60161    1.287970    1.060660   0.5016   74.78 -0.2105  0.0060  0.2165  1206.5739  0.147313 -439.128757 -439.119759 -439.118815 -439.162859  32.990 -1777.512741 -1787.864130 -1797.940042 -1655.778505
26121    gdb_26122      CC([NH3+])C1=C([O-])C=CO1       2.02065    1.088960    0.874960   3.8131   80.44 -0.2369 -0.0653  0.1716  1432.4793  0.142998 -439.108170 -439.096678 -439.095734 -439.146777  37.893 -1764.594214 -1773.380595 -1783.456507 -1645.686906
26122    gdb_26123              CC(O)C1=C(C)C=CN1       2.40579    1.473760    0.947550   0.9454   82.48 -0.1931  0.0407  0.2337  1251.8670  0.171275 -403.191341 -403.182003 -403.181059 -403.225589  35.359 -1953.117997 -1965.033766 -1976.295670 -1818.360440
26123    gdb_26124              CC(O)C1=C(C)C=CO1       2.42825    1.502380    0.973940   1.1650   78.88 -0.2137  0.0158  0.2295  1221.2052  0.158338 -423.061194 -423.051893 -423.050949 -423.095720  34.394 -1883.720522 -1894.770956 -1905.439864 -1755.874976
26124    gdb_26125              CC(O)C1=C(C)N=CN1       2.48663    1.464910    0.955640   2.3827   77.98 -0.2105  0.0281  0.2387  1225.3025  0.159720 -419.253843 -419.244578 -419.243633 -419.288450  34.122 -1843.734394 -1854.806790 -1865.475070 -1715.579486
26125    gdb_26126              CC(O)C1=C(C)N=CO1       2.50954    1.501290    0.975360   1.6429   74.58 -0.2315  0.0037  0.2352  1197.0805  0.147162 -439.124402 -439.115379 -439.114434 -439.158718  33.015 -1774.779940 -1785.115640 -1795.190925 -1653.179991
26126    gdb_26127              CC(O)C1=C(N)C=CN1       2.46463    1.472300    0.967260   0.8216   79.49 -0.1772  0.0407  0.2179  1215.5538  0.160168 -419.235889 -419.226566 -419.225622 -419.270038  35.484 -1832.468097 -1843.504098 -1854.173006 -1704.025790
26127    gdb_26128              CC(O)C1=C(N)C=CO1       2.49822    1.522920    0.984720   1.7642   75.75 -0.1885  0.0209  0.2093  1184.3330  0.147962 -439.108569 -439.099702 -439.098758 -439.142084  33.810 -1764.844590 -1775.278182 -1785.354094 -1642.742006
26128    gdb_26129              CC(O)C1=C(N)N=CN1       2.55040    1.462620    0.980590   1.3896   75.13 -0.1883  0.0278  0.2162  1187.0984  0.149045 -435.302717 -435.293687 -435.292743 -435.336653  33.963 -1725.799097 -1736.129778 -1746.205690 -1603.600505
26129    gdb_26130              CC(O)C1=C(N)N=CO1       2.58999    1.510180    0.991300   1.9260   71.60 -0.1980  0.0064  0.2044  1160.4454  0.136671 -455.174592 -455.165918 -455.164974 -455.208041  32.538 -1657.670445 -1667.335966 -1676.818882 -1541.903820
26130    gdb_26131              CC(O)C1=C(O)C=CN1       2.49547    1.489040    0.961460   1.4865   75.34 -0.1852  0.0424  0.2277  1196.6399  0.147504 -439.116092 -439.106913 -439.105969 -439.150143  34.539 -1769.565340 -1779.803149 -1789.879061 -1647.799101
26131    gdb_26132              CC(O)C1=C(O)C=CO1       2.54696    1.319390    1.051490   2.8362   71.55 -0.2059  0.0142  0.2201  1182.2815  0.134604 -458.982852 -458.973659 -458.972715 -459.017218  33.442 -1698.226979 -1707.567451 -1717.050367 -1583.395970
26132    gdb_26133              CC(O)C1=C(O)N=CN1       2.59221    1.476450    0.971730   1.4609   71.06 -0.1987  0.0262  0.2249  1169.8314  0.136704 -455.185257 -455.176525 -455.175581 -455.218975  32.723 -1664.362828 -1673.991954 -1683.474870 -1548.765003
26133    gdb_26134              CC(O)C1=C(O)N=CO1       2.67100    1.294890    1.054300   1.7379   67.50 -0.2202 -0.0037  0.2165  1162.7495  0.123780 -475.051800 -475.043074 -475.042130 -475.085677  31.733 -1592.888298 -1601.632636 -1610.522556 -1484.127811
26134    gdb_26135               Cc1cc[nH]c1N(C)C       2.44971    1.360990    1.068920   2.1170   87.06 -0.1932  0.0511  0.2443  1245.3541  0.182219 -383.297037 -383.287145 -383.286201 -383.332098  36.323 -2007.172250 -2019.628931 -2031.483831 -1866.187293
26135    gdb_26136                  Cc1ccoc1N(C)C       2.46323    1.390280    1.090030   0.1892   83.09 -0.2094  0.0264  0.2358  1216.5090  0.169993 -403.170626 -403.161053 -403.160108 -403.205452  34.781 -1940.119149 -1951.887452 -1963.148729 -1805.724291
26136    gdb_26137                Cc1c(ocn1)N(C)C       2.55418    1.369470    1.095010   2.1166   78.85 -0.2289  0.0110  0.2399  1196.4029  0.158670 -419.233868 -419.224469 -419.223525 -419.268566  33.548 -1831.199901 -1842.188211 -1852.857119 -1703.102097
26137    gdb_26138                CN(C)c1c(cco1)N       2.52844    1.389580    1.093360   1.1718   79.97 -0.1870  0.0300  0.2170  1188.6847  0.159408 -419.215737 -419.206449 -419.205505 -419.249842  34.406 -1819.822536 -1830.880499 -1841.549407 -1691.352618
26138    gdb_26139                CN(C)c1c(nco1)N       2.63150    1.364390    1.095570   2.0980   75.93 -0.1961  0.0143  0.2104  1170.9181  0.148046 -435.281780 -435.272640 -435.271696 -435.315853  33.246 -1712.660941 -1722.922596 -1732.998508 -1590.548317
26139    gdb_26140             CN(C)c1c(cc[nH]1)O       2.55328    1.360740    1.080710   3.3571   79.49 -0.1824  0.0483  0.2307  1193.4836  0.159237 -419.220986 -419.211643 -419.210699 -419.255024  34.860 -1823.116330 -1834.139781 -1844.808689 -1694.604370
26140    gdb_26141                CN(C)c1c(cco1)O       2.56284    1.385660    1.098780   1.4333   75.79 -0.1998  0.0240  0.2238  1167.2482  0.147156 -439.093817 -439.084873 -439.083929 -439.127581  33.114 -1755.587577 -1765.972851 -1776.048763 -1633.641243
26141    gdb_26142             CN(C)c1c(nc[nH]1)O       2.64813    1.329890    1.078550   3.1228   75.63 -0.1949  0.0319  0.2268  1182.4414  0.147881 -435.285180 -435.276021 -435.275076 -435.319527  33.453 -1714.794472 -1725.044204 -1735.119488 -1592.853785
26142    gdb_26143                CN(C)c1c(nco1)O       2.66811    1.349980    1.096000   0.9987   72.10 -0.2138  0.0056  0.2195  1156.9899  0.135527 -455.158619 -455.149696 -455.148751 -455.192732  32.096 -1647.647244 -1657.156515 -1666.638804 -1532.297284
26143    gdb_26144             Cc1c(cc[nH]1)C(C)C       2.42556    1.251050    1.011670   1.9379   90.02 -0.1904  0.0498  0.2402  1317.0268  0.193970 -367.266714 -367.256681 -367.255737 -367.302150  37.214 -2136.748466 -2150.005849 -2162.453745 -1989.621451
26144    gdb_26145             Cc1c(nc[nH]1)C(C)C       2.45910    1.286560    1.040850   3.5624   85.99 -0.2071  0.0363  0.2434  1277.6055  0.182841 -383.330311 -383.320581 -383.319637 -383.365175  35.770 -2028.051985 -2040.610322 -2052.465222 -1886.943408
26145    gdb_26146                Cc1c(cco1)C(C)C       2.48544    1.242240    1.016270   0.6589   85.70 -0.2070  0.0264  0.2334  1297.6328  0.181529 -387.137793 -387.128073 -387.127129 -387.172835  35.748 -2068.120317 -2080.685557 -2092.540457 -1927.483627
26146    gdb_26147                Cc1c(nco1)C(C)C       2.52278    1.274060    1.044030   1.6974   81.73 -0.2263  0.0107  0.2370  1260.1926  0.170398 -403.202563 -403.193103 -403.192159 -403.237146  34.413 -1960.159903 -1971.999116 -1983.261020 -1825.612561
26147    gdb_26148               CC(C)c1cc[nH]c1N       2.46665    1.252800    1.018910   1.1508   85.49 -0.1922  0.0544  0.2466  1287.5065  0.183045 -383.312182 -383.302183 -383.301239 -383.348172  36.804 -2016.675874 -2029.065412 -2040.920312 -1876.273873
26148    gdb_26149                  CC(C)c1ccoc1N       2.55592    1.242960    1.019650   1.5072   82.26 -0.1801  0.0399  0.2200  1269.2615  0.170567 -403.183424 -403.173816 -403.172872 -403.218406  35.641 -1948.150009 -1959.896350 -1971.158254 -1813.853043
26149    gdb_26150                CC(C)c1c(ocn1)N       2.59130    1.272630    1.047680   2.5122   78.54 -0.1981  0.0211  0.2193  1232.1640  0.159347 -419.247213 -419.237848 -419.236904 -419.281714  34.300 -1839.574009 -1850.583654 -1861.252562 -1711.352585
26150    gdb_26151               CC(C)c1cc[nH]c1O       2.52023    1.247300    1.018900   0.8245   81.78 -0.1776  0.0557  0.2333  1267.9550  0.170325 -403.190139 -403.180411 -403.179467 -403.224903  36.269 -1952.363732 -1964.034772 -1975.296676 -1817.929969
26151    gdb_26152             CC(C)c1c([nH]cn1)O       2.55353    1.279860    1.046250   2.5282   78.05 -0.1946  0.0451  0.2397  1229.8660  0.159223 -419.251906 -419.242507 -419.241563 -419.286259  34.728 -1842.518909 -1853.507219 -1864.176127 -1714.204613
26152    gdb_26153      CC([NH3+])C1=C([O-])OC=C1       1.90954    1.196590    0.741830   2.6183   81.62 -0.2237 -0.0594  0.1643  1517.3500  0.143746 -439.127337 -439.116337 -439.115393 -439.164476  37.444 -1776.621679 -1785.716794 -1795.792706 -1656.793187
26153    gdb_26154      CC([NH3+])C1=C([O-])OC=N1       1.90820    1.245510    0.760130   1.0046   77.47 -0.2483 -0.0688  0.1795  1469.2028  0.132473 -455.191844 -455.181095 -455.180151 -455.228662  36.125 -1668.496230 -1676.859670 -1686.342586 -1554.843683
26154    gdb_26155              CC(O)C1=C(C)NC=C1       2.48243    1.408500    0.957410   2.5574   82.65 -0.1949  0.0401  0.2349  1256.1833  0.170930 -403.193003 -403.183490 -403.182546 -403.227290  35.776 -1954.160917 -1965.966872 -1977.228776 -1819.427833
26155    gdb_26156              CC(O)C1=C(C)NC=N1       2.51460    1.328710    1.028370   4.9068   78.42 -0.2175  0.0254  0.2429  1225.4610  0.159593 -419.257196 -419.247838 -419.246894 -419.292118  34.238 -1845.838431 -1856.852469 -1867.521377 -1717.881189
26156    gdb_26157              CC(O)C1=C(C)OC=C1       2.53802    1.414100    0.953700   1.0674   78.38 -0.2115  0.0168  0.2283  1237.6013  0.158420 -423.062407 -423.053191 -423.052247 -423.096619  34.327 -1884.481691 -1895.585462 -1906.254370 -1756.439107
26157    gdb_26158              CC(O)C1=C(C)OC=N1       2.58606    1.294810    1.038730   2.3736   74.33 -0.2367  0.0006  0.2373  1210.9810  0.147076 -439.127940 -439.118829 -439.117884 -439.162312  32.989 -1777.000066 -1787.280546 -1797.355831 -1655.435258
26158    gdb_26159              CC(O)C1=C(N)NC=C1       2.55597    1.438250    0.962840   1.5754   78.96 -0.1786  0.0500  0.2286  1219.9598  0.160437 -419.240936 -419.231824 -419.230879 -419.274525  35.126 -1835.635135 -1846.803540 -1857.471821 -1706.841423
26159    gdb_26160              CC(O)C1=C(N)NC=N1       2.56196    1.501020    0.979340   3.5423   75.18 -0.1878  0.0411  0.2289  1183.6632  0.149096 -435.302107 -435.293197 -435.292252 -435.335670  33.831 -1725.416317 -1735.822298 -1745.897583 -1602.983663
26160    gdb_26161              CC(O)C1=C(N)OC=C1       2.62930    1.435260    0.967980   1.5307   75.14 -0.1812  0.0352  0.2165  1198.3943  0.147870 -439.112780 -439.103956 -439.103011 -439.146129  33.880 -1767.487030 -1777.947605 -1788.022890 -1645.280280
26161    gdb_26162              CC(O)C1=C(N)OC=N1       2.62857    1.491980    0.985770   2.1753   71.33 -0.1978  0.0186  0.2164  1163.3227  0.136469 -455.175529 -455.166857 -455.165912 -455.208931  32.609 -1658.258421 -1667.925197 -1677.407486 -1542.462303
26162    gdb_26163              CC(O)C1=C(O)NC=C1       2.62194    1.464470    0.970970   1.2597   74.53 -0.1778  0.0587  0.2365  1189.5773  0.148337 -439.123444 -439.114788 -439.113844 -439.156584  33.583 -1774.178786 -1784.744783 -1794.820695 -1651.840886
26163    gdb_26164              CC(O)C1=C(O)NC=N1       2.61668    1.520730    0.994180   1.8356   70.65 -0.1939  0.0433  0.2373  1152.1535  0.137020 -455.184414 -455.175964 -455.175020 -455.217530  32.184 -1663.833838 -1673.639922 -1683.122838 -1547.858253
26164    gdb_26165             Cc1c(cc[nH]1)N(C)C       2.50178    1.329410    1.056190   1.6217   87.01 -0.1926  0.0489  0.2414  1252.3717  0.182436 -383.296674 -383.286895 -383.285951 -383.331736  36.146 -2006.944464 -2019.472054 -2031.326954 -1865.960135
26165    gdb_26166             Cc1c(nc[nH]1)N(C)C       2.52618    1.368850    1.086040   3.0840   82.83 -0.2080  0.0351  0.2432  1214.7638  0.171374 -399.361772 -399.352251 -399.351307 -399.396579  34.681 -1899.189874 -1910.990181 -1922.252085 -1764.422904
26166    gdb_26167                Cc1c(cco1)N(C)C       2.55748    1.319560    1.060160   0.8036   82.78 -0.2097  0.0248  0.2345  1234.3691  0.169939 -403.166592 -403.157079 -403.156135 -403.201566  34.705 -1937.587777 -1949.393732 -1960.655636 -1803.285791
26167    gdb_26168                Cc1c(nco1)N(C)C       2.58600    1.354240    1.088280   1.0805   78.66 -0.2210  0.0092  0.2303  1198.8414  0.158780 -419.233074 -419.223753 -419.222809 -419.267804  33.412 -1830.701659 -1841.738915 -1852.407823 -1702.623935
26168    gdb_26169             CN(C)c1c([nH]cn1)N       2.59012    1.369020    1.093490   2.9282   79.21 -0.1908  0.0423  0.2330  1185.3762  0.160714 -415.406655 -415.397383 -415.396439 -415.440770  34.281 -1778.750189 -1789.817565 -1800.486473 -1649.926356
26169    gdb_26170                  CN(C)c1ccoc1N       2.63849    1.323760    1.066000   1.3641   79.44 -0.1816  0.0382  0.2198  1204.2150  0.159237 -419.213871 -419.204614 -419.203670 -419.248020  34.433 -1818.651604 -1829.729020 -1840.397928 -1690.209297
26170    gdb_26171                CN(C)c1c(ocn1)N       2.66207    1.355590    1.093910   1.9736   75.56 -0.1989  0.0202  0.2191  1169.7088  0.148027 -435.279326 -435.270250 -435.269306 -435.313356  33.132 -1711.121034 -1721.422849 -1731.498761 -1588.981427
26171    gdb_26172               CN(C)c1cc[nH]c1O       2.62066    1.331330    1.071070   0.2180   78.78 -0.1777  0.0618  0.2395  1198.8983  0.159473 -419.222558 -419.213361 -419.212417 -419.256393  34.643 -1824.102775 -1835.217841 -1845.886749 -1695.463430
26172    gdb_26173             CN(C)c1c([nH]cn1)O       2.60025    1.542950    0.989170   3.1189   76.19 -0.1683  0.0402  0.2085  1176.0640  0.147706 -435.280721 -435.271427 -435.270483 -435.315122  33.854 -1711.996409 -1722.161427 -1732.237339 -1590.089608
26173    gdb_26174                  CN(C)c1ccoc1O       2.67964    1.323560    1.076140   2.2725   74.71 -0.1948  0.0353  0.2301  1180.6367  0.147117 -439.091826 -439.082957 -439.082013 -439.125504  33.032 -1754.338206 -1764.770544 -1774.846456 -1632.337907
26174    gdb_26175             Cc1cc([nH]c1)C(C)C       3.86286    0.898660    0.871320   1.5995   90.99 -0.1898  0.0538  0.2436  1497.9589  0.194003 -367.267715 -367.257670 -367.256726 -367.302946  37.269 -2137.376603 -2150.626455 -2163.074351 -1990.120948
26175    gdb_26176                Cc1cc(oc1)C(C)C       3.97532    0.916480    0.893870   0.5998   86.86 -0.2071  0.0291  0.2362  1458.4322  0.181636 -387.139420 -387.129704 -387.128760 -387.174242  35.773 -2069.141274 -2081.709024 -2093.563924 -1928.366532
26176    gdb_26177             CC(C)c1cc(c[nH]1)N       3.89546    0.904760    0.875060   1.6646   87.29 -0.1691  0.0563  0.2254  1456.1583  0.183051 -383.310980 -383.301050 -383.300106 -383.345864  37.303 -2015.921608 -2028.354444 -2040.209344 -1874.825582
26177    gdb_26178                CC(C)c1cc(co1)N       4.00446    0.923950    0.898550   1.4804   83.26 -0.1873  0.0331  0.2205  1415.9444  0.170822 -403.183061 -403.173544 -403.172599 -403.217492  35.651 -1947.922223 -1959.725667 -1970.986944 -1813.279499
26178    gdb_26179             CC(C)c1cc(c[nH]1)O       3.92270    0.903210    0.873920   1.8836   82.76 -0.1796  0.0510  0.2306  1428.9433  0.170532 -403.188911 -403.179202 -403.178257 -403.223603  36.309 -1951.593151 -1963.276113 -1974.537390 -1817.114207
26179    gdb_26180                CC(C)c1cc(co1)O       4.03139    0.922390    0.897380   1.9673   78.88 -0.1984  0.0264  0.2248  1389.2553  0.158152 -423.059514 -423.050129 -423.049184 -423.093911  34.718 -1882.666307 -1893.664030 -1904.332310 -1754.739812
26180    gdb_26181             Cc1c[nH]c(n1)C(C)C       3.79515    0.943940    0.910330   3.0288   86.48 -0.2057  0.0414  0.2471  1436.0031  0.182669 -383.332570 -383.322779 -383.321835 -383.367910  35.957 -2029.469528 -2041.989587 -2053.844487 -1888.659645
26181    gdb_26182                Cc1coc(n1)C(C)C       3.91221    0.960300    0.932360   1.0425   82.30 -0.2264  0.0153  0.2417  1399.4128  0.170254 -403.205030 -403.195495 -403.194551 -403.239935  34.599 -1961.707968 -1973.500117 -1984.762021 -1827.362684
26182    gdb_26183             CC(C)c1[nH]cc(n1)N       3.82292    0.952970    0.916120   2.7191   83.02 -0.1779  0.0428  0.2207  1393.5846  0.171875 -399.379662 -399.370036 -399.369092 -399.415021  35.850 -1910.416010 -1922.150428 -1933.412332 -1775.995425
26183    gdb_26184                CC(C)c1nc(co1)N       3.93702    0.971010    0.939340   1.3012   78.90 -0.1965  0.0186  0.2151  1356.0770  0.159491 -419.252117 -419.242787 -419.241842 -419.286676  34.468 -1842.651313 -1853.682921 -1864.351202 -1714.466285
26184    gdb_26185             CC(C)c1[nH]cc(n1)O       3.84934    0.953060    0.916750   2.8443   78.58 -0.1918  0.0361  0.2278  1366.0005  0.159715 -419.260632 -419.251402 -419.250458 -419.295526  34.494 -1847.994552 -1859.088911 -1869.757819 -1720.019739
26185    gdb_26186                CC(C)c1nc(co1)O       3.96330    0.970820    0.939770   1.1980   74.62 -0.2126  0.0101  0.2227  1329.2418  0.147223 -439.131419 -439.122428 -439.121484 -439.165714  33.129 -1779.183170 -1789.538951 -1799.614863 -1657.570044
26186    gdb_26187      CC([NH3+])C1=CC([O-])=CO1       3.60443    0.567160    0.554380   7.8499   95.70 -0.1827 -0.1038  0.0789  2084.9076  0.141326 -439.058129 -439.046411 -439.045467 -439.098896  38.397 -1733.193036 -1741.837600 -1751.913512 -1615.641147
26187    gdb_26188              CC(N)C1=NC(O)=CO1       4.05328    0.974210    0.931770   0.2978   71.25 -0.2146  0.0040  0.2186  1303.9963  0.136559 -455.174612 -455.165787 -455.164843 -455.208722  32.571 -1657.682995 -1667.253762 -1676.736678 -1542.331153
26188    gdb_26189              CC(O)C1=CC(C)=CN1       3.73113    0.998160    0.816090   0.6962   83.61 -0.1960  0.0403  0.2363  1438.3554  0.170809 -403.195185 -403.185590 -403.184646 -403.229867  35.690 -1955.530142 -1967.284641 -1978.546545 -1821.044923
26189    gdb_26190              CC(O)C1=CC(C)=CO1       4.13817    0.918110    0.890090   1.6935   79.36 -0.2169  0.0177  0.2346  1410.1441  0.158133 -423.063057 -423.053603 -423.052659 -423.097722  34.524 -1884.889571 -1895.843996 -1906.512904 -1757.131249
26190    gdb_26191              CC(O)C1=CC(N)=CN1       3.77339    1.005790    0.819230   0.7062   80.07 -0.1738  0.0423  0.2161  1397.2819  0.159903 -419.238513 -419.229068 -419.228123 -419.272736  35.677 -1834.114681 -1845.074125 -1855.742406 -1705.718809
26191    gdb_26192              CC(O)C1=CC(N)=CO1       4.16934    0.925930    0.894860   1.9386   75.85 -0.1955  0.0213  0.2168  1367.4116  0.147350 -439.106905 -439.097674 -439.096730 -439.141109  34.389 -1763.800415 -1774.005594 -1784.081506 -1642.130185
26192    gdb_26193              CC(O)C1=CC(O)=CN1       3.81153    1.003020    0.817550   1.3888   75.62 -0.1847  0.0374  0.2222  1371.0632  0.147370 -439.116309 -439.107089 -439.106144 -439.150324  34.678 -1769.701509 -1779.913591 -1789.988875 -1647.912680
26193    gdb_26194              CC(O)C1=NC(C)=CN1       3.51221    1.080680    0.879530   3.9302   79.12 -0.2181  0.0287  0.2468  1353.5540  0.159324 -419.260044 -419.250691 -419.249747 -419.294738  34.374 -1847.625577 -1858.642752 -1869.311660 -1719.525262
26194    gdb_26195              CC(O)C1=NC(C)=CO1       4.06753    0.966900    0.924430   2.3374   74.84 -0.2349  0.0048  0.2397  1351.5829  0.146667 -439.127151 -439.117888 -439.116944 -439.161763  33.382 -1776.504962 -1786.690060 -1796.765972 -1655.090756
26195    gdb_26196              CC(O)C1=NC(N)=CN1       3.73083    1.070290    0.856500   2.4874   75.77 -0.1817  0.0338  0.2155  1331.4191  0.148661 -435.307098 -435.297954 -435.297009 -435.340991  34.315 -1728.548214 -1738.807359 -1748.882643 -1606.322639
26196    gdb_26197              CC(O)C1=NC(N)=CO1       4.09316    0.978270    0.931460   2.0176   71.51 -0.2039  0.0079  0.2118  1307.9318  0.135936 -455.174477 -455.165436 -455.164492 -455.208687  33.244 -1657.598281 -1667.033507 -1676.516423 -1542.309190
26197    gdb_26198              CC(O)C1=NC(O)=CN1       3.59771    1.091090    0.882270   2.7538   71.32 -0.2039  0.0234  0.2272  1288.3475  0.136173 -455.187028 -455.178137 -455.177193 -455.221385  33.093 -1665.474147 -1675.003499 -1684.486415 -1550.277300
26198    gdb_26199              CC(O)C1=NC(O)=CO1       4.12486    0.975830    0.932530   1.2776   67.29 -0.2207 -0.0009  0.2198  1281.9536  0.123620 -475.053414 -475.044694 -475.043750 -475.087428  31.910 -1593.901098 -1602.649201 -1611.539121 -1485.226579
26199    gdb_26200             Cc1cc([nH]c1)N(C)C       3.70861    1.017450    0.861030   1.6175   88.42 -0.1720  0.0575  0.2295  1426.6431  0.182424 -383.298946 -383.289071 -383.288127 -383.333819  36.396 -2008.370165 -2020.837514 -2032.692414 -1867.267236
26200    gdb_26201                Cc1cc(oc1)N(C)C       3.90153    1.047550    0.851040   1.1972   85.30 -0.1739  0.0435  0.2174  1403.4879  0.170110 -403.173506 -403.163877 -403.162933 -403.208023  35.098 -1941.926374 -1953.659538 -1964.921442 -1807.337617
26201    gdb_26202             CN(C)c1cc(c[nH]1)N       3.74661    1.027510    0.864020   1.4280   84.85 -0.1586  0.0589  0.2175  1385.8418  0.171475 -399.342280 -399.332505 -399.331560 -399.376864  36.414 -1886.958469 -1898.599388 -1909.860665 -1752.051564
26202    gdb_26203                CN(C)c1cc(co1)N       3.93475    1.058330    0.854670   1.8411   81.58 -0.1647  0.0498  0.2145  1362.1590  0.159243 -419.217435 -419.207956 -419.207012 -419.251630  35.040 -1820.888046 -1831.826155 -1842.495063 -1692.474604
26203    gdb_26204             CN(C)c1cc(c[nH]1)O       3.77299    1.022850    0.864640   2.2010   80.23 -0.1667  0.0544  0.2211  1359.7583  0.158829 -419.220193 -419.210567 -419.209623 -419.254753  35.508 -1822.618716 -1833.464581 -1844.133489 -1694.434315
26204    gdb_26205                CN(C)c1cc(co1)O       3.96527    1.056360    0.853050   2.7082   77.19 -0.1712  0.0442  0.2155  1336.5340  0.146521 -439.094125 -439.084730 -439.083786 -439.128371  34.169 -1755.780850 -1765.883117 -1775.959029 -1634.136975
26205    gdb_26206             Cc1c[nH]c(n1)N(C)C       3.74418    1.103190    0.869840   3.3173   84.74 -0.1744  0.0608  0.2352  1370.8916  0.170934 -399.368710 -399.358846 -399.357901 -399.403523  35.518 -1903.543531 -1915.128603 -1926.389879 -1768.780326
26206    gdb_26207                Cc1coc(n1)N(C)C       3.85157    1.112250    0.880170   1.4583   81.00 -0.1885  0.0390  0.2274  1346.5850  0.158788 -419.245045 -419.235453 -419.234509 -419.279682  33.980 -1838.213569 -1849.080770 -1859.749678 -1710.077487
26207    gdb_26208                CN(C)c1nc(co1)N       3.87714    1.127650    0.886820   1.6360   77.39 -0.1732  0.0454  0.2187  1303.8436  0.147999 -435.292342 -435.282919 -435.281975 -435.326614  33.902 -1719.288691 -1729.372761 -1739.448673 -1597.300942
26208    gdb_26209             CN(C)c1[nH]cc(n1)O       3.80447    1.116650    0.876430   3.5783   76.64 -0.1678  0.0585  0.2263  1302.1824  0.147852 -435.296717 -435.287315 -435.286371 -435.330894  34.214 -1722.034043 -1732.131290 -1742.207202 -1599.986680
26209    gdb_26210                CN(C)c1nc(co1)O       3.90505    1.127560    0.887040   2.5043   73.06 -0.1834  0.0388  0.2222  1277.8061  0.135701 -455.171980 -455.162861 -455.161917 -455.206040  32.622 -1656.031392 -1665.417671 -1674.900587 -1540.648174
26210    gdb_26211                CC(C)c1ccn(c1)C       3.83142    0.906520    0.876650   2.0295   90.90 -0.1973  0.0472  0.2445  1486.1199  0.194113 -367.257984 -367.248059 -367.247114 -367.293255  36.547 -2131.270313 -2144.595466 -2157.042735 -1984.039758
26211    gdb_26212                CC(C)c1cn(cn1)C       3.61329    1.026730    0.859570   3.5344   86.23 -0.2131  0.0357  0.2489  1426.3496  0.182971 -383.321255 -383.311608 -383.310664 -383.356275  35.152 -2022.369263 -2034.979684 -2046.834584 -1881.358578
26212    gdb_26213              CC(O)C1=CN(C)C=C1       3.95590    0.921450    0.861610   3.3427   83.53 -0.2069  0.0361  0.2430  1437.3303  0.170344 -403.183091 -403.173198 -403.172253 -403.218768  35.541 -1947.941048 -1959.508549 -1970.769826 -1814.080201
26213    gdb_26214              CC(O)C1=CN(C)C=N1       4.17297    0.956370    0.886420   5.1141   78.97 -0.2236  0.0239  0.2475  1383.1566  0.159670 -419.248165 -419.238819 -419.237875 -419.283219  33.714 -1840.171398 -1851.192966 -1861.861874 -1712.296986
26214    gdb_26215                Cn1ccc(c1)N(C)C       3.77186    1.051370    0.848010   1.4769   88.98 -0.1657  0.0523  0.2180  1414.0267  0.182453 -383.288840 -383.278951 -383.278007 -383.324391  35.809 -2002.028559 -2014.487123 -2026.342023 -1861.351081
26215    gdb_26216                Cn1cc(nc1)N(C)C       3.97131    1.066960    0.862620   2.9992   85.14 -0.1716  0.0398  0.2114  1379.7815  0.171406 -399.356461 -399.346849 -399.345905 -399.391076  34.503 -1895.857174 -1907.600377 -1918.862281 -1760.969722
26216    gdb_26217             Cc1ccc([nH]1)C(C)C       3.61647    0.989360    0.837210   1.8254   91.35 -0.1853  0.0485  0.2338  1476.5253  0.194113 -367.269441 -367.259504 -367.258560 -367.304491  37.066 -2138.459683 -2151.777307 -2164.225203 -1991.090450
26217    gdb_26218                Cc1ccc(o1)C(C)C       3.09261    1.058860    0.958050   0.1637   87.23 -0.2016  0.0275  0.2292  1375.9089  0.181557 -387.143354 -387.133658 -387.132714 -387.178205  35.711 -2071.609894 -2084.190195 -2096.045095 -1930.853351
26218    gdb_26219             CC(C)c1ccc([nH]1)N       3.65842    0.994600    0.840490   1.4186   87.20 -0.1763  0.0539  0.2301  1438.6394  0.183228 -383.313721 -383.303899 -383.302955 -383.348642  36.770 -2017.641610 -2030.142217 -2041.997117 -1876.568802
26219    gdb_26220                CC(C)c1ccc(o1)N       3.14509    1.064880    0.963300   1.4063   83.95 -0.1770  0.0421  0.2191  1339.2719  0.170640 -403.189087 -403.179529 -403.178585 -403.223612  35.619 -1951.703592 -1963.481309 -1974.743213 -1817.119854
26220    gdb_26221             CC(C)c1ccc([nH]1)O       3.68146    0.999240    0.839800   0.8190   82.78 -0.1743  0.0608  0.2351  1409.7613  0.170604 -403.192389 -403.182801 -403.181856 -403.226848  36.094 -1953.775627 -1965.534518 -1976.795795 -1819.150474
26221    gdb_26222                Cc1ncc(o1)C(C)C       3.25520    1.047820    0.964050   1.7865   82.59 -0.2236  0.0137  0.2373  1353.3312  0.170289 -403.206509 -403.196983 -403.196039 -403.241314  34.463 -1962.636054 -1974.433851 -1985.695755 -1828.228019
26222    gdb_26223                CC(C)c1cnc(o1)N       3.32697    1.053880    0.970420   1.9745   79.14 -0.1991  0.0328  0.2319  1315.5295  0.159756 -419.257174 -419.247988 -419.247044 -419.291250  34.184 -1845.824626 -1856.946596 -1867.615504 -1717.336511
26223    gdb_26224             CC(C)c1cnc([nH]1)O       3.85989    1.007130    0.848300   2.2896   78.06 -0.1961  0.0504  0.2465  1378.4809  0.159961 -419.262035 -419.252931 -419.251987 -419.296011  34.223 -1848.874947 -1860.048373 -1870.717281 -1720.324081
26224    gdb_26225                CC(C)c1cnc(o1)O       3.37634    1.052240    0.972370   0.7571   74.56 -0.2155  0.0273  0.2428  1292.1395  0.147630 -439.134909 -439.126092 -439.125148 -439.168727  32.663 -1781.373177 -1791.838144 -1801.914056 -1659.460728
26225    gdb_26226                Cc1cnc(o1)C(C)C       3.69480    1.057280    0.881920   1.7088   82.78 -0.2235  0.0133  0.2367  1387.7340  0.170288 -403.206618 -403.197113 -403.196168 -403.241540  34.462 -1962.704452 -1974.515427 -1985.776703 -1828.369836
26226    gdb_26227                CC(C)c1ncc(o1)N       3.73734    1.067410    0.886410   2.5608   79.63 -0.1956  0.0256  0.2212  1347.8353  0.159334 -419.251550 -419.242188 -419.241244 -419.286109  34.370 -1842.295515 -1853.307043 -1863.975951 -1714.110487
26227    gdb_26228             CC(C)c1[nH]c(cn1)O       3.36986    1.012300    0.937770   2.4865   78.49 -0.1930  0.0487  0.2417  1341.2797  0.159309 -419.253353 -419.243945 -419.243001 -419.288065  34.721 -1843.426914 -1854.409577 -1865.078485 -1715.337895
26228    gdb_26229      CC([NH3+])C1=CC=C([O-])O1       1.71791    1.344200    0.760650   3.1696   85.56 -0.2386 -0.0705  0.1680  1479.9144  0.143394 -439.134150 -439.122885 -439.121941 -439.172210  37.617 -1780.896897 -1789.825723 -1799.901635 -1661.646342
26229    gdb_26230      CC([NH3+])C1=CN=C([O-])O1       3.01247    0.614470    0.579560   7.3796   81.71 -0.2495 -0.0809  0.1686  1989.3310  0.131418 -455.186026 -455.174590 -455.173646 -455.226661  36.565 -1664.845383 -1672.777724 -1682.260640 -1553.588037
26230    gdb_26231              CC(O)C1=CC=C(C)N1       3.61190    1.035630    0.833300   0.8493   84.22 -0.1921  0.0379  0.2300  1414.7053  0.170822 -403.197368 -403.187796 -403.186852 -403.232030  35.598 -1956.899994 -1968.668925 -1979.930830 -1822.402225
26231    gdb_26232              CC(O)C1=CC=C(C)O1       3.18138    1.064720    0.955970   1.8517   79.77 -0.2115  0.0165  0.2280  1327.4722  0.158025 -423.067098 -423.057648 -423.056704 -423.101782  34.488 -1887.425335 -1898.382270 -1909.051178 -1759.678936
26232    gdb_26233              CC(O)C1=CC=C(N)N1       3.67848    1.036360    0.837080   1.2751   80.56 -0.1781  0.0436  0.2217  1378.2380  0.160014 -419.241859 -419.232485 -419.231541 -419.276028  35.351 -1836.214326 -1847.218324 -1857.887232 -1707.784569
26233    gdb_26234              CC(O)C1=CC=C(N)O1       3.24297    1.068780    0.958640   2.3786   76.64 -0.1858  0.0306  0.2164  1292.5305  0.147069 -439.113164 -439.103827 -439.102883 -439.147570  34.443 -1767.727994 -1777.866656 -1787.942568 -1646.184520
26234    gdb_26235              CC(O)C1=CC=C(O)N1       3.71122    1.037150    0.837490   1.4072   75.86 -0.1817  0.0458  0.2275  1350.9403  0.147388 -439.120317 -439.111142 -439.110198 -439.154286  34.575 -1772.216565 -1782.456885 -1792.532797 -1650.398871
26235    gdb_26236              CC(O)C1=CN=C(C)N1       3.78797    1.032080    0.841100   2.1593   79.36 -0.2121  0.0270  0.2391  1387.7895  0.159530 -419.258963 -419.249564 -419.248620 -419.293684  34.286 -1846.947240 -1857.935550 -1868.604458 -1718.863868
26236    gdb_26237              CC(O)C1=CN=C(C)O1       3.35719    1.051360    0.960120   1.9671   75.18 -0.2335  0.0032  0.2367  1306.5458  0.146693 -439.129422 -439.120135 -439.119190 -439.164083  33.259 -1777.930035 -1788.100073 -1798.175358 -1656.546576
26237    gdb_26238              CC(O)C1=CN=C(N)O1       3.43990    1.055860    0.964330   2.3345   71.83 -0.2080  0.0216  0.2296  1270.0482  0.136143 -455.180456 -455.171495 -455.170551 -455.214404  33.020 -1661.350158 -1670.835584 -1680.318500 -1545.896659
26238    gdb_26239              CC(O)C1=CN=C(O)N1       3.91404    1.035660    0.847270   0.9132   71.01 -0.2039  0.0354  0.2394  1322.0559  0.136706 -455.189162 -455.180434 -455.179490 -455.222760  32.734 -1666.813251 -1676.444887 -1685.927803 -1551.140125
26239    gdb_26240              CC(O)C1=NC=C(C)N1       3.89754    1.024900    0.854500   4.4767   79.44 -0.2172  0.0261  0.2432  1378.9829  0.159506 -419.259584 -419.250266 -419.249322 -419.294141  34.190 -1847.336923 -1858.376061 -1869.044969 -1719.150639
26240    gdb_26241              CC(O)C1=NC=C(C)O1       3.82491    1.068530    0.880590   3.2399   75.49 -0.2354  0.0019  0.2373  1332.5363  0.146689 -439.131486 -439.122239 -439.121295 -439.166067  33.181 -1779.225213 -1789.420352 -1799.496264 -1657.791554
26241    gdb_26242              CC(O)C1=NC=C(N)N1       4.04718    0.959090    0.893430   3.0557   76.00 -0.2004  0.0322  0.2326  1354.2011  0.148640 -435.301469 -435.292164 -435.291220 -435.336880  34.061 -1725.015966 -1735.174082 -1745.249994 -1603.742949
26242    gdb_26243              CC(O)C1=NC=C(N)O1       3.95991    1.013420    0.909800   2.5093   72.97 -0.2029  0.0130  0.2159  1309.3273  0.135903 -455.174752 -455.165691 -455.164747 -455.209260  33.065 -1657.770846 -1667.193522 -1676.676438 -1542.668753
26243    gdb_26244              CC(O)C1=NC=C(O)N1       3.79318    1.066710    0.856510   1.9868   71.42 -0.1978  0.0358  0.2336  1309.9543  0.136105 -455.180564 -455.171622 -455.170678 -455.214382  33.186 -1661.417929 -1670.915277 -1680.398193 -1545.882854
26244    gdb_26245             Cc1ccc([nH]1)N(C)C       3.78967    1.022940    0.866570   1.6589   89.15 -0.1693  0.0535  0.2228  1418.5079  0.182474 -383.300797 -383.290964 -383.290020 -383.335654  36.227 -2009.531684 -2022.025388 -2033.880288 -1868.418715
26245    gdb_26246                Cc1ccc(o1)N(C)C       3.65899    1.111610    0.879200   0.9384   86.20 -0.1705  0.0403  0.2108  1364.6201  0.170142 -403.176838 -403.167277 -403.166333 -403.211259  34.906 -1944.017234 -1955.793068 -1967.054972 -1809.368236
26246    gdb_26247                CN(C)c1ccc(o1)N       3.38277    1.077070    0.979080   1.6209   81.22 -0.1785  0.0401  0.2186  1299.8426  0.158808 -419.220299 -419.210801 -419.209857 -419.254940  34.760 -1822.685232 -1833.611418 -1844.280326 -1694.551659
26247    gdb_26248             CN(C)c1ccc([nH]1)O       3.87315    1.021710    0.875360   0.4502   80.25 -0.1627  0.0658  0.2285  1353.7237  0.158939 -419.223086 -419.213585 -419.212641 -419.257470  35.244 -1824.434099 -1835.358403 -1846.027312 -1696.139257
26248    gdb_26249                Cc1ncc(o1)N(C)C       3.82654    1.109650    0.887050   2.5999   81.62 -0.1869  0.0256  0.2125  1338.2025  0.158756 -419.239625 -419.230192 -419.229248 -419.274077  33.731 -1834.812471 -1845.779445 -1856.448353 -1706.560299
26249    gdb_26250                CN(C)c1cnc(o1)N       3.59236    1.064200    0.985400   2.4173   76.51 -0.2011  0.0308  0.2319  1277.8166  0.147915 -435.288336 -435.279193 -435.278249 -435.322523  33.360 -1716.774890 -1727.034662 -1737.110574 -1594.733802
26250    gdb_26251             CN(C)c1cnc([nH]1)O       4.07074    1.036180    0.880070   2.3495   75.67 -0.1792  0.0573  0.2364  1322.4071  0.148325 -435.292401 -435.283386 -435.282442 -435.326245  33.408 -1719.325714 -1729.665808 -1739.741720 -1597.069391
26251    gdb_26252                CN(C)c1cnc(o1)O       3.65046    1.060920    0.986540   0.9843   72.01 -0.2182  0.0247  0.2429  1255.2713  0.135796 -455.166397 -455.157616 -455.156672 -455.200339  31.827 -1652.528009 -1662.126386 -1671.609302 -1537.070745
26252    gdb_26253                Cc1cnc(o1)N(C)C       3.77241    1.135410    0.890330   1.8504   81.78 -0.1856  0.0357  0.2213  1332.7442  0.158921 -419.245762 -419.236201 -419.235256 -419.280387  33.754 -1838.663493 -1849.550147 -1860.218428 -1710.519881
26253    gdb_26254                CN(C)c1ncc(o1)N       3.83440    1.133640    0.891740   2.8909   77.67 -0.1872  0.0344  0.2216  1300.2935  0.147930 -435.290099 -435.280690 -435.279745 -435.324504  33.484 -1717.881189 -1727.974043 -1738.049328 -1595.976898
26254    gdb_26255             CN(C)c1[nH]c(cn1)O       3.95062    1.085580    0.872240   2.3245   76.28 -0.1685  0.0625  0.2310  1313.0207  0.147599 -435.287811 -435.278267 -435.277323 -435.324030  34.162 -1716.445448 -1726.453589 -1736.529501 -1595.679458
26255    gdb_26256                  CC(C)c1cccn1C       2.49157    1.355400    1.021600   2.0115   89.59 -0.1911  0.0487  0.2398  1275.7250  0.194340 -367.257426 -367.247634 -367.246690 -367.292277  36.387 -2130.920163 -2144.328775 -2156.776671 -1983.426055
26256    gdb_26257                  CC(C)c1cncn1C       2.51508    1.365760    1.019820   3.9818   84.83 -0.2106  0.0362  0.2467  1254.1435  0.183317 -383.318111 -383.308588 -383.307644 -383.352611  34.948 -2020.396375 -2033.084607 -2044.939507 -1879.059385
26257    gdb_26258                  CC(C)c1nccn1C       2.50547    1.380470    1.059810   3.5992   85.04 -0.2097  0.0364  0.2460  1238.3990  0.182914 -383.320765 -383.310999 -383.310055 -383.356407  35.173 -2022.061784 -2034.597531 -2046.452431 -1881.441409
26258    gdb_26259                CC(O)C1=CC=CN1C       2.55926    1.430020    1.005970   0.7157   82.76 -0.2010  0.0328  0.2339  1221.3958  0.171333 -403.186038 -403.176760 -403.175816 -403.219888  34.929 -1949.790317 -1961.743736 -1973.005640 -1814.783011
26259    gdb_26260                CC(O)C1=CN=CN1C       2.58251    1.437780    1.008180   2.4068   77.89 -0.2207  0.0220  0.2427  1198.7821  0.160151 -419.246258 -419.237152 -419.236207 -419.280094  33.551 -1838.974738 -1850.146908 -1860.815189 -1710.336020
26260    gdb_26261                CC(O)C1=NC=CN1C       2.56803    1.484100    1.027040   2.4136   78.18 -0.2175  0.0210  0.2386  1186.1395  0.159915 -419.248007 -419.238829 -419.237884 -419.282071  33.722 -1840.072251 -1851.199241 -1861.867521 -1711.576606
26261    gdb_26262                  Cn1cccc1N(C)C       2.58788    1.421610    1.069670   1.6691   87.18 -0.1823  0.0507  0.2330  1216.1705  0.182752 -383.290610 -383.280987 -383.280043 -383.325161  35.442 -2003.139250 -2015.764731 -2027.619631 -1861.834263
26262    gdb_26263                  Cn1ccnc1N(C)C       2.60214    1.502900    1.083080   3.1005   82.62 -0.1942  0.0413  0.2355  1178.1191  0.171777 -399.355636 -399.346270 -399.345325 -399.389769  34.116 -1895.339479 -1907.237049 -1918.498326 -1760.149567
26263    gdb_26264                  CC(C)c1ccccc1       3.35292    1.076480    0.990380   0.2793   92.54 -0.2366  0.0036  0.2402  1323.5036  0.184240 -350.034714 -350.026016 -350.025072 -350.068341  33.580 -2140.113169 -2153.320351 -2165.175251 -1998.844578
26264    gdb_26265                  CC(C)c1ccncc1       3.46621    1.072800    0.997150   2.6286   87.75 -0.2480 -0.0173  0.2308  1296.1392  0.172758 -366.083297 -366.074722 -366.073778 -366.116966  32.440 -2021.995268 -2034.390453 -2045.652357 -1887.130406
26265    gdb_26266                  CC(C)c1cccnc1       3.39908    1.092160    1.008070   2.2992   88.07 -0.2465 -0.0180  0.2285  1289.5132  0.172734 -366.082196 -366.073624 -366.072680 -366.115807  32.471 -2021.304380 -2033.701448 -2044.963352 -1886.403123
26266    gdb_26267                  CC(C)c1cnccn1       3.44861    1.124320    1.040330   0.6852   84.42 -0.2422 -0.0440  0.1982  1247.2923  0.160663 -382.129096 -382.120564 -382.119620 -382.163145  31.638 -1902.130381 -1913.663369 -1924.332277 -1773.881347
26267    gdb_26268                  CC(C)c1cncnc1       3.47825    1.098610    1.020620   2.7824   83.17 -0.2465 -0.0372  0.2093  1259.7736  0.161035 -382.132985 -382.124499 -382.123555 -382.166611  31.507 -1904.570764 -1916.132617 -1926.801525 -1776.056293
26268    gdb_26269                  CC(C)c1ccccn1       3.40404    1.109230    1.023100   1.7009   88.43 -0.2462 -0.0174  0.2288  1279.8136  0.172497 -366.084926 -366.076293 -366.075349 -366.118987  32.594 -2023.017480 -2035.376270 -2046.638174 -1888.398602
26269    gdb_26270                  CC(C)c1ncccn1       3.47249    1.156650    1.069340   1.6370   84.00 -0.2447 -0.0362  0.2084  1226.4433  0.160864 -382.138304 -382.129816 -382.128872 -382.172091  31.595 -1907.908484 -1919.469082 -1930.137990 -1779.495042
26270    gdb_26271                  CC(C)c1cnccn1       3.44861    1.124320    1.040330   0.6852   84.42 -0.2422 -0.0440  0.1982  1247.2922  0.160663 -382.129096 -382.120564 -382.119620 -382.163145  31.638 -1902.130381 -1913.663369 -1924.332277 -1773.881347
26271    gdb_26272                  CC(C)c1ccncn1       3.51881    1.107080    1.031640   2.4880   83.30 -0.2467 -0.0330  0.2137  1251.7048  0.160904 -382.136465 -382.127919 -382.126975 -382.170720  31.565 -1906.754495 -1918.278698 -1928.947606 -1778.634727
26272    gdb_26273                  CC(C)c1ncncn1       3.58410    1.155940    1.079400   0.8432   78.72 -0.2659 -0.0479  0.2180  1198.3851  0.149307 -398.192490 -398.184073 -398.183128 -398.226398  30.593 -1793.306515 -1804.022487 -1814.097771 -1671.346376
26273    gdb_26274               CC(O)C1=CC=CC=C1       3.45105    1.162710    0.918590   1.3711   84.95 -0.2401 -0.0002  0.2399  1281.8881  0.160836 -385.959275 -385.950902 -385.949958 -385.992855  32.268 -1956.441285 -1968.074674 -1978.743582 -1828.258139
26274    gdb_26275               CC(O)C1=CC=NC=C1       3.58173    1.143620    0.958830   3.6685   80.66 -0.2472 -0.0179  0.2293  1242.5095  0.149148 -402.007909 -401.999617 -401.998673 -402.041258  31.212 -1838.355386 -1849.150424 -1859.226336 -1716.404660
26275    gdb_26276               CC(O)C1=CN=CC=C1       3.50533    1.178900    0.933600   2.8514   80.48 -0.2464 -0.0236  0.2228  1248.5724  0.149286 -402.006205 -401.997963 -401.997019 -402.039720  31.177 -1837.286111 -1848.112524 -1858.188436 -1715.439551
26276    gdb_26277               CC(O)C1=CN=CC=N1       3.58175    1.219620    0.990830   1.5224   77.38 -0.2567 -0.0575  0.1992  1188.9747  0.137389 -418.057376 -418.049354 -418.048409 -418.090653  29.994 -1720.792203 -1730.867487 -1740.349776 -1605.173670
26277    gdb_26278               CC(O)C1=CN=CN=C1       3.58082    1.194320    0.941060   2.6617   75.64 -0.2490 -0.0399  0.2091  1218.7380  0.137585 -418.056486 -418.048333 -418.047389 -418.090110  30.211 -1720.233720 -1730.226801 -1739.709717 -1604.832932
26278    gdb_26279               CC(O)C1=NC=CC=C1       3.51368    1.213430    0.977600   3.5137   81.33 -0.2465 -0.0310  0.2155  1218.1686  0.149385 -402.014757 -402.006705 -402.005760 -402.047828  30.808 -1842.652568 -1853.598208 -1863.673492 -1720.527394
26279    gdb_26280               CC(O)C1=NC=CC=N1       3.56826    1.260800    1.003560   3.7615   76.88 -0.2521 -0.0499  0.2022  1176.0288  0.137463 -418.066076 -418.058030 -418.057086 -418.099289  30.068 -1726.251531 -1736.311755 -1745.794671 -1610.592837
26280    gdb_26281               CC(O)C1=NC=CN=C1       3.58175    1.219620    0.990830   1.5224   77.38 -0.2567 -0.0575  0.1992  1188.9751  0.137389 -418.057376 -418.049354 -418.048409 -418.090653  29.994 -1720.792203 -1730.867487 -1740.349776 -1605.173670
26281    gdb_26282               CC(O)C1=NC=NC=C1       3.63210    1.211300    0.983850   2.2722   76.39 -0.2601 -0.0456  0.2145  1191.1870  0.137654 -418.065089 -418.057094 -418.056150 -418.098256  29.877 -1725.632180 -1735.724407 -1745.207323 -1609.944621
26282    gdb_26283               CC(O)C1=NC=NC=N1       3.68799    1.258910    1.011130   1.3513   71.76 -0.2658 -0.0617  0.2042  1148.9869  0.125737 -434.119068 -434.111048 -434.110104 -434.152459  29.171 -1610.900317 -1620.087676 -1628.977596 -1501.730693
26283    gdb_26284                  CN(C)c1ccccc1       3.49725    1.226080    0.919400   1.8967   92.75 -0.1842  0.0128  0.1970  1287.6573  0.172944 -366.069575 -366.060859 -366.059915 -366.103239  32.806 -2013.384589 -2025.691296 -2036.953200 -1878.516590
26284    gdb_26285                  CN(C)c1cccnc1       3.55625    1.243460    0.933280   3.5315   88.52 -0.1956 -0.0087  0.1869  1254.3969  0.161382 -382.117255 -382.108674 -382.107730 -382.150850  31.698 -1894.700047 -1906.202287 -1916.871195 -1766.166124
26285    gdb_26286                  CN(C)c1cnccn1       3.64081    1.284900    0.962380   2.3715   85.59 -0.2054 -0.0315  0.1739  1211.5334  0.149331 -398.173595 -398.164974 -398.164030 -398.207534  30.892 -1781.449733 -1792.037692 -1802.113604 -1659.509046
26286    gdb_26287                  CN(C)c1cncnc1       3.62496    1.258570    0.946530   4.3836   83.85 -0.2083 -0.0278  0.1805  1222.4916  0.149671 -398.167952 -398.159464 -398.158520 -398.201494  30.739 -1777.908700 -1788.580118 -1798.656030 -1655.718892
26287    gdb_26288                  CN(C)c1ccccn1       3.58247    1.269690    0.949990   1.7615   89.36 -0.1940 -0.0070  0.1870  1242.2861  0.161195 -382.128968 -382.120266 -382.119321 -382.162830  31.844 -1902.050060 -1913.476371 -1924.144652 -1773.683681
26288    gdb_26289                  CN(C)c1ncccn1       3.68191    1.307490    0.976690   0.1896   85.91 -0.2057 -0.0238  0.1819  1202.5121  0.149385 -398.189283 -398.180548 -398.179604 -398.223789  30.916 -1791.294094 -1801.810517 -1811.886429 -1669.709205
26289    gdb_26290                  CN(C)c1cnccn1       3.64081    1.284900    0.962380   2.3714   85.59 -0.2054 -0.0315  0.1739  1211.5337  0.149331 -398.173595 -398.164974 -398.164029 -398.207535  30.892 -1781.449733 -1792.037692 -1802.112977 -1659.509674
26290    gdb_26291                  CN(C)c1ccncn1       3.70710    1.264770    0.954630   3.9678   84.04 -0.2165 -0.0148  0.2017  1216.3921  0.149744 -398.185207 -398.176539 -398.175595 -398.219466  30.777 -1788.736367 -1799.294834 -1809.370746 -1666.996484
26291    gdb_26292                  CN(C)c1ncncn1       3.80320    1.308070    0.985370   2.8326   80.07 -0.2318 -0.0320  0.1998  1173.4748  0.138329 -414.248458 -414.239993 -414.239049 -414.282143  29.709 -1679.822768 -1689.619438 -1699.102354 -1564.100068
26292    gdb_26293              CC(C)C1=CNC(=N)O1       3.31630    1.060460    0.974110   3.4342   80.19 -0.1871  0.0358  0.2229  1308.2062  0.158787 -419.244937 -419.235498 -419.234554 -419.279562  34.633 -1838.145798 -1849.109008 -1859.777916 -1710.002186
26293    gdb_26294         CC(C)c1c[nH]c(=O)[nH]1       3.40324    1.006260    0.934970   4.0799   78.37 -0.1882  0.0458  0.2339  1338.9673  0.159685 -419.279755 -419.270429 -419.269484 -419.313999  34.631 -1859.994407 -1871.028525 -1881.696806 -1731.611713
26294    gdb_26295            CC(C)c1c[nH]c(=O)o1       3.35027    1.059560    0.976360   4.6207   74.84 -0.2110  0.0291  0.2401  1285.5462  0.147307 -439.154191 -439.145210 -439.144266 -439.188158  33.083 -1793.472805 -1803.834861 -1813.910773 -1671.653856
26295    gdb_26296              CC(C)C1=COC(=N)N1       3.46009    1.010420    0.943130   3.8532   79.49 -0.1881  0.0360  0.2241  1338.7591  0.158861 -419.242463 -419.233078 -419.232134 -419.276897  34.637 -1836.593341 -1847.590436 -1858.259344 -1708.329874
26296    gdb_26297              CC(C)C1=COC(=N)O1       3.40305    1.063210    0.984240   3.8223   75.65 -0.2161  0.0224  0.2385  1285.3172  0.146889 -439.115711 -439.106898 -439.105954 -439.149529  32.670 -1769.326259 -1779.793737 -1789.869649 -1647.413810
26297    gdb_26298            CC(C)c1coc(=O)[nH]1       3.48901    1.006770    0.942160   5.2946   74.07 -0.2124  0.0289  0.2413  1317.1035  0.147328 -439.151410 -439.142425 -439.141481 -439.185427  33.069 -1791.727703 -1802.087249 -1812.163161 -1669.940128
26298    gdb_26299               CC(C)c1coc(=O)o1       3.43489    1.058910    0.983340   4.8933   70.53 -0.2394  0.0145  0.2539  1264.8937  0.135061 -459.024660 -459.016069 -459.015125 -459.058346  31.408 -1724.461875 -1734.180107 -1743.663023 -1609.204160
26299    gdb_26300              CC(O)C1=CNC(=N)O1       3.42523    1.064070    0.970020   2.3884   72.85 -0.1961  0.0231  0.2193  1261.4624  0.135313 -455.168303 -455.159190 -455.158246 -455.202560  33.337 -1653.724041 -1663.114086 -1672.597002 -1538.464443
26300    gdb_26301              CC(O)C1=CNC(=O)N1       3.86124    1.044150    0.851720   4.3265   71.22 -0.1955  0.0264  0.2219  1314.4373  0.136486 -455.205572 -455.196710 -455.195765 -455.239317  33.062 -1677.110674 -1686.658223 -1696.140512 -1561.529791
26301    gdb_26302              CC(O)C1=CNC(=O)O1       3.45904    1.063880    0.972860   3.7765   67.52 -0.2204  0.0168  0.2372  1238.4477  0.123794 -475.077494 -475.068804 -475.067859 -475.111276  31.778 -1609.011515 -1617.778443 -1626.667735 -1500.191414
26302    gdb_26303              CC(O)C1=COC(=N)N1       3.90152    1.052950    0.860550   3.7958   72.31 -0.1951  0.0177  0.2128  1313.1389  0.135763 -455.167546 -455.158737 -455.157793 -455.201246  32.969 -1653.249017 -1662.829824 -1672.312740 -1537.639896
26303    gdb_26304              CC(O)C1=COC(=N)O1       3.51366    1.067770    0.980830   2.8143   68.30 -0.2250  0.0102  0.2352  1238.2715  0.123314 -475.038324 -475.029782 -475.028837 -475.071969  31.403 -1584.431987 -1593.291787 -1602.181079 -1475.525918
26304    gdb_26305              CC(O)C1=COC(=O)N1       3.93532    1.049970    0.858660   4.8494   66.86 -0.2194  0.0119  0.2314  1291.0877  0.124066 -475.076583 -475.068051 -475.067107 -475.110122  31.541 -1608.439854 -1617.305929 -1626.195849 -1499.467268
26305    gdb_26306              CC(O)C1=COC(=O)O1       3.55205    1.061750    0.978550   3.7197   63.27 -0.2486  0.0023  0.2510  1219.0788  0.111481 -494.946825 -494.938505 -494.937561 -494.980335  30.141 -1539.286480 -1547.397033 -1555.693957 -1437.033261
26306    gdb_26307              CN(C)C1=CNC(=N)O1       3.56926    1.073120    0.990360   3.1637   77.33 -0.1886  0.0326  0.2212  1269.1790  0.147048 -435.275941 -435.266563 -435.265619 -435.310678  33.743 -1708.996916 -1719.109224 -1729.185136 -1587.300958
26307    gdb_26308         CN(C)c1c[nH]c(=O)[nH]1       3.98337    1.060210    0.880780   4.5399   75.96 -0.1766  0.0544  0.2310  1311.1401  0.148148 -435.310411 -435.301222 -435.300277 -435.344301  33.807 -1730.627151 -1740.858058 -1750.933343 -1608.399693
26308    gdb_26309            CN(C)c1c[nH]c(=O)o1       3.90661    1.124490    0.898240   5.0514   72.85 -0.1852  0.0460  0.2312  1267.7267  0.135603 -455.187134 -455.178108 -455.177164 -455.221022  32.545 -1665.540663 -1674.985301 -1684.468217 -1550.049514
26309    gdb_26310              CN(C)C1=COC(=N)O1       3.66370    1.076130    1.000870   3.5983   72.86 -0.2177  0.0188  0.2365  1246.5470  0.135056 -455.146386 -455.137582 -455.136637 -455.180508  31.844 -1639.970926 -1649.554871 -1659.037160 -1524.626614
26310    gdb_26311            CN(C)c1coc(=O)[nH]1       4.05667    1.070680    0.884720   5.8444   71.71 -0.1973  0.0407  0.2380  1288.4039  0.135892 -455.182487 -455.173677 -455.172732 -455.216089  32.215 -1662.624629 -1672.204808 -1681.687097 -1546.954012
26311    gdb_26312               CN(C)c1coc(=O)o1       3.98475    1.129870    0.904430   5.6958   68.54 -0.2079  0.0343  0.2423  1246.1673  0.123507 -475.058065 -475.049509 -475.048564 -475.091553  30.774 -1596.819642 -1605.670657 -1614.559949 -1487.815054
26312    gdb_26313             Cc1cc(c[nH]1)C(C)C       3.78148    0.953250    0.816080   1.8294   90.81 -0.1905  0.0510  0.2415  1504.4244  0.194066 -367.267454 -367.257488 -367.256544 -367.302550  37.176 -2137.212823 -2150.512249 -2162.960145 -1989.872455
26313    gdb_26314             Cc1[nH]cc(n1)C(C)C       3.69802    1.017420    0.849540   3.1950   86.42 -0.2071  0.0386  0.2457  1436.9607  0.182622 -383.333188 -383.323425 -383.322481 -383.368246  35.913 -2029.857328 -2042.394958 -2054.249858 -1888.870488
26314    gdb_26315             CC(C)c1cc([nH]c1)N       3.82911    0.958100    0.818500   1.6594   86.63 -0.1799  0.0575  0.2374  1465.0208  0.183179 -383.311873 -383.302045 -383.301101 -383.346729  36.910 -2016.481974 -2028.978815 -2040.833716 -1875.368377
26315    gdb_26316             CC(C)c1cc([nH]c1)O       3.86406    0.959740    0.819170   0.9820   81.96 -0.1792  0.0647  0.2439  1434.8206  0.170530 -403.190677 -403.181065 -403.180121 -403.225123  36.248 -1952.701331 -1964.445162 -1975.707066 -1818.068021
26316    gdb_26317             CC(C)c1c[nH]c(n1)O       3.77935    1.027690    0.856320   1.8781   77.78 -0.1990  0.0543  0.2533  1367.2355  0.159783 -419.263522 -419.254419 -419.253475 -419.297378  34.422 -1849.808053 -1860.982106 -1871.651014 -1721.181886
26317    gdb_26318                Cc1cc(co1)C(C)C       3.87872    0.960380    0.821070   0.6765   86.43 -0.2075  0.0278  0.2353  1479.2895  0.181675 -387.138480 -387.128850 -387.127906 -387.173203  35.681 -2068.551416 -2081.173132 -2093.028032 -1927.714551
26318    gdb_26319                Cc1nc(co1)C(C)C       3.80680    1.018240    0.854680   0.9065   82.03 -0.2275  0.0137  0.2412  1415.0652  0.170223 -403.205034 -403.195554 -403.194610 -403.239702  34.539 -1961.710478 -1973.537140 -1984.799044 -1827.216474
26319    gdb_26320                CC(C)c1cc(oc1)N       3.93320    0.968800    0.826400   1.5820   82.84 -0.1815  0.0434  0.2249  1435.6122  0.170717 -403.184892 -403.175396 -403.174452 -403.219249  35.687 -1949.071192 -1960.887814 -1972.149718 -1814.382033
26320    gdb_26321                CC(C)c1coc(n1)N       3.86007    1.030610    0.862370   1.5856   78.36 -0.2030  0.0342  0.2372  1370.3356  0.159666 -419.256350 -419.247218 -419.246274 -419.290221  34.339 -1845.307559 -1856.463414 -1867.132322 -1716.690804
26321    gdb_26322                CC(C)c1coc(n1)O       3.91043    1.028140    0.861990   2.3928   73.72 -0.2205  0.0263  0.2468  1346.7358  0.147182 -439.130752 -439.121874 -439.120930 -439.164473  33.052 -1778.764622 -1789.191311 -1799.267223 -1656.791305
26322    gdb_26323      CC([NH3+])C1=COC([O-])=C1       3.90179    0.986680    0.829490   4.9625   74.10 -0.2375 -0.0092  0.2283  1370.5207  0.147545 -439.126457 -439.117669 -439.116724 -439.160205  32.861 -1776.069471 -1786.552636 -1796.627920 -1654.113096
26323    gdb_26324      CC([NH3+])C1=COC([O-])=N1       3.55173    1.037430    0.943890   6.0914   70.79 -0.2116  0.0244  0.2360  1277.7181  0.136919 -455.196624 -455.187997 -455.187053 -455.230156  32.174 -1671.495723 -1681.190737 -1690.673653 -1555.781181
26324    gdb_26325              CC(O)C1=CNC(C)=C1       3.80181    0.980390    0.805830   2.8472   83.46 -0.1958  0.0440  0.2398  1448.6491  0.170697 -403.193606 -403.183973 -403.183029 -403.228335  35.834 -1954.539305 -1966.269959 -1977.531863 -1820.083579
26325    gdb_26326              CC(O)C1=CNC(C)=N1       3.36616    1.039860    0.928520   4.7969   79.00 -0.2177  0.0270  0.2446  1343.0185  0.159380 -419.260088 -419.250630 -419.249686 -419.295267  34.420 -1847.653187 -1858.604474 -1869.273382 -1719.857214
26326    gdb_26327              CC(O)C1=CNC(N)=C1       3.86029    0.983600    0.809000   2.7230   79.36 -0.1848  0.0503  0.2351  1409.6378  0.159850 -419.238044 -419.228565 -419.227621 -419.272431  35.557 -1833.820379 -1844.758488 -1855.427396 -1705.527419
26327    gdb_26328              CC(O)C1=CNC(O)=C1       3.90544    0.984000    0.809500   2.3963   74.78 -0.1847  0.0563  0.2410  1380.2520  0.147177 -439.116703 -439.107432 -439.106487 -439.150731  34.891 -1769.948748 -1780.128826 -1790.204111 -1648.168076
26328    gdb_26329              CC(O)C1=CNC(O)=N1       3.46029    1.039460    0.941380   3.3922   70.54 -0.2097  0.0429  0.2526  1278.0455  0.136500 -455.189798 -455.181001 -455.180057 -455.223510  33.004 -1667.212347 -1676.800684 -1686.283600 -1551.610756
26329    gdb_26330              CC(O)C1=COC(C)=C1       3.94527    0.977730    0.812870   1.8084   79.09 -0.2125  0.0214  0.2339  1426.3021  0.158187 -423.063550 -423.054210 -423.053266 -423.098001  34.413 -1885.198933 -1896.224894 -1906.893802 -1757.306324
26330    gdb_26331              CC(O)C1=COC(C)=N1       3.48470    1.026260    0.937230   2.3404   74.72 -0.2379  0.0027  0.2406  1324.7996  0.146866 -439.130421 -439.121231 -439.120286 -439.164995  33.152 -1778.556916 -1788.787823 -1798.863108 -1657.118865
26331    gdb_26332              CC(O)C1=COC(N)=C1       4.00754    0.985880    0.818520   2.2821   75.56 -0.1864  0.0365  0.2229  1382.6971  0.147244 -439.110111 -439.100925 -439.099981 -439.144144  34.409 -1765.812209 -1776.045625 -1786.121537 -1644.034674
26332    gdb_26333              CC(O)C1=COC(N)=N1       3.55329    1.036740    0.947230   2.8354   71.11 -0.2128  0.0234  0.2362  1281.6558  0.136351 -455.181977 -455.173160 -455.172216 -455.215651  32.958 -1662.304599 -1671.880386 -1681.363302 -1546.679163
26333    gdb_26334             Cc1cc(c[nH]1)N(C)C       3.90783    1.013110    0.828330   1.4495   88.81 -0.1643  0.0546  0.2189  1443.9255  0.182304 -383.298623 -383.288644 -383.287700 -383.333740  36.590 -2008.167479 -2020.569567 -2032.424467 -1867.217663
26334    gdb_26335             Cc1[nH]cc(n1)N(C)C       3.80551    1.083600    0.864560   2.6973   84.92 -0.1690  0.0421  0.2111  1377.8162  0.170817 -399.368095 -399.358204 -399.357260 -399.403832  35.376 -1903.157613 -1914.725742 -1925.987646 -1768.974226
26335    gdb_26336             CN(C)c1cc([nH]c1)N       3.96890    1.015860    0.832410   1.4507   84.62 -0.1605  0.0605  0.2210  1404.8952  0.171520 -399.343088 -399.333297 -399.332353 -399.377739  36.283 -1887.465496 -1899.096375 -1910.358279 -1752.600634
26336    gdb_26337             CN(C)c1cc([nH]c1)O       4.00903    1.017310    0.832780   0.6275   79.84 -0.1612  0.0708  0.2320  1375.7437  0.158775 -419.221974 -419.212318 -419.211374 -419.256330  35.708 -1823.736309 -1834.563350 -1845.232258 -1695.423896
26337    gdb_26338             CN(C)c1c[nH]c(n1)O       3.89804    1.094210    0.872330   1.4140   76.08 -0.1678  0.0632  0.2310  1309.0374  0.148036 -435.298221 -435.289042 -435.288098 -435.331958  33.942 -1722.977817 -1733.214999 -1743.290911 -1600.654350
26338    gdb_26339                Cc1cc(co1)N(C)C       4.01841    1.016420    0.834100   1.1752   84.52 -0.1807  0.0329  0.2136  1420.5478  0.170104 -403.170237 -403.160661 -403.159717 -403.204804  34.968 -1939.875048 -1951.641469 -1962.903373 -1805.317665
26339    gdb_26340                Cc1nc(co1)N(C)C       3.92404    1.082200    0.869380   0.8186   80.55 -0.1862  0.0188  0.2050  1357.1782  0.158583 -419.240220 -419.230703 -419.229759 -419.274867  33.916 -1835.185839 -1846.100103 -1856.769011 -1707.056031
26340    gdb_26341                CN(C)c1cc(oc1)N       4.08368    1.025100    0.838990   1.8566   80.82 -0.1678  0.0505  0.2184  1378.0439  0.159157 -419.216948 -419.207505 -419.206561 -419.251097  35.017 -1820.582449 -1831.543149 -1842.212057 -1692.140142
26341    gdb_26342                CN(C)c1coc(n1)N       3.98777    1.094910    0.876840   1.4771   76.75 -0.1755  0.0424  0.2180  1313.7380  0.148062 -435.291780 -435.282632 -435.281688 -435.325484  33.748 -1718.936031 -1729.192666 -1739.268578 -1596.591856
26342    gdb_26343                CN(C)c1coc(n1)O       4.03895    1.092510    0.876450   2.0589   72.18 -0.1855  0.0366  0.2221  1290.7446  0.135621 -455.166652 -455.157756 -455.156812 -455.200214  32.462 -1652.688024 -1662.214238 -1671.697154 -1536.992307
26343    gdb_26344               Cc1c[nH]cc1C(C)C       2.38142    1.334650    0.979050   1.6227   89.04 -0.1954  0.0541  0.2494  1310.4101  0.194163 -367.264658 -367.254769 -367.253825 -367.299410  37.215 -2135.458308 -2148.806052 -2161.253948 -1987.902076
26344    gdb_26345               CC(C)c1c[nH]cc1N       2.44216    1.338190    0.986720   1.7976   85.67 -0.1754  0.0569  0.2322  1279.8479  0.183126 -383.308365 -383.298506 -383.297562 -383.342891  37.261 -2014.280672 -2026.758061 -2038.612961 -1872.959998
26345    gdb_26346               CC(C)c1c[nH]cc1O       2.46928    1.368760    0.980350   1.7459   81.53 -0.1862  0.0517  0.2379  1254.4335  0.170543 -403.186725 -403.177069 -403.176124 -403.221009  36.294 -1950.221416 -1961.937636 -1973.198913 -1815.486448
26346    gdb_26347                  Cc1cocc1C(C)C       2.39255    1.343010    0.975300   1.0531   84.40 -0.2132  0.0285  0.2417  1293.3165  0.181863 -387.133561 -387.123988 -387.123043 -387.168093  35.653 -2065.464699 -2078.122183 -2089.976455 -1924.507980
26347    gdb_26348                  CC(C)c1cocc1N       2.45363    1.378900    0.977170   1.7852   81.13 -0.1937  0.0330  0.2267  1256.6625  0.171247 -403.178013 -403.168719 -403.167775 -403.211797  35.379 -1944.754557 -1956.697936 -1967.959840 -1809.705836
26348    gdb_26349        CC([NH3+])C1=COC=C1[O-]       2.55509    1.471160    0.969440   3.7940   74.32 -0.1958  0.0248  0.2206  1193.7936  0.148949 -439.107972 -439.099585 -439.098641 -439.140853  32.549 -1764.469967 -1775.204763 -1785.280675 -1641.969542
26349    gdb_26350                CC(O)C1=CNC=C1C       2.42250    1.399580    0.948850   2.4055   81.80 -0.2001  0.0501  0.2502  1263.1240  0.170897 -403.189215 -403.179714 -403.178770 -403.223520  35.848 -1951.783913 -1963.597398 -1974.859302 -1817.062124
26350    gdb_26351                CC(O)C1=CNC=C1N       2.47891    1.410790    0.962750   2.4714   78.38 -0.1819  0.0530  0.2349  1227.4354  0.159939 -419.233721 -419.224304 -419.223360 -419.267574  35.798 -1831.107658 -1842.084672 -1852.753580 -1702.479608
26351    gdb_26352                CC(O)C1=CNC=C1O       2.50553    1.444490    0.944350   1.8943   74.70 -0.1930  0.0416  0.2347  1209.5623  0.147412 -439.110210 -439.101009 -439.100064 -439.144295  34.724 -1765.874332 -1776.098336 -1786.173621 -1644.129428
26352    gdb_26353                CC(O)C1=COC=C1C       2.43413    1.397720    0.949110   1.7129   77.23 -0.2179  0.0243  0.2422  1246.9310  0.158492 -423.057488 -423.048268 -423.047324 -423.091671  34.336 -1881.394974 -1892.496235 -1903.165144 -1753.334192
26353    gdb_26354                CC(O)C1=COC=C1N       2.49415    1.408390    0.964610   1.7885   73.92 -0.2000  0.0284  0.2285  1210.1601  0.147686 -439.102238 -439.093198 -439.092253 -439.135866  34.129 -1760.871830 -1771.196863 -1781.272148 -1638.840155
26354    gdb_26355                CC(O)C1=COC=C1O       2.51876    1.410810    0.963920   1.2447   69.93 -0.2137  0.0210  0.2347  1190.2513  0.134942 -458.977819 -458.968893 -458.967949 -459.011479  33.222 -1695.068726 -1704.576743 -1714.059659 -1579.794696
26355    gdb_26356               Cc1c[nH]cc1N(C)C       2.46537    1.441390    0.998790   1.6482   86.90 -0.1765  0.0549  0.2314  1252.1583  0.182665 -383.294797 -383.285116 -383.284172 -383.328960  36.319 -2005.766630 -2018.355716 -2030.210616 -1864.218170
26356    gdb_26357               CN(C)c1c[nH]cc1N       2.53872    1.448660    1.017880   1.6079   83.34 -0.1717  0.0587  0.2304  1214.6276  0.171924 -399.340243 -399.330715 -399.329770 -399.374092  36.144 -1885.680233 -1897.476147 -1908.737423 -1750.312109
26357    gdb_26358               CN(C)c1c[nH]cc1O       2.58142    1.344460    1.073770   2.5812   78.83 -0.1852  0.0468  0.2320  1195.7954  0.159546 -419.218770 -419.209518 -419.208573 -419.253302  34.633 -1821.725770 -1832.806324 -1843.474605 -1693.523799
26358    gdb_26359                  Cc1cocc1N(C)C       2.47416    1.454620    0.989090   1.2897   82.38 -0.1918  0.0313  0.2231  1237.6061  0.170605 -403.163780 -403.154488 -403.153544 -403.197687  34.629 -1935.823222 -1947.767856 -1959.029760 -1800.851684
26359    gdb_26360                  CN(C)c1cocc1N       2.54970    1.460070    1.011200   1.5598   78.91 -0.1915  0.0364  0.2278  1198.7038  0.160022 -419.209581 -419.200568 -419.199624 -419.243005  34.248 -1815.959590 -1827.190119 -1837.859027 -1687.062339
26360    gdb_26361                Cc1ccn(c1)C(C)C       3.81503    0.930800    0.899370   1.9796   90.40 -0.1938  0.0539  0.2477  1460.8405  0.193878 -367.262662 -367.252804 -367.251860 -367.297883  36.688 -2134.205800 -2147.572996 -2160.020892 -1986.943870
26361    gdb_26362                CC(C)n1ccc(c1)N       3.87922    0.933610    0.901630   1.9574   86.79 -0.1695  0.0558  0.2253  1421.8359  0.182966 -383.305716 -383.295987 -383.295043 -383.340876  36.628 -2012.618401 -2025.177366 -2037.032266 -1871.695567
26362    gdb_26363                CC(C)n1ccc(c1)O       3.90481    0.933690    0.902010   1.8757   82.21 -0.1810  0.0507  0.2318  1394.2995  0.170434 -403.183750 -403.174251 -403.173307 -403.218630  35.676 -1948.354577 -1960.169316 -1971.431220 -1813.993605
26363    gdb_26364                Cc1cn(cn1)C(C)C       3.98322    0.935770    0.911740   3.7973   85.72 -0.2084  0.0402  0.2487  1429.7101  0.182569 -383.325065 -383.315336 -383.314392 -383.361411  35.367 -2024.760072 -2037.319038 -2049.173938 -1884.581464
26364    gdb_26365                CC(C)n1cc(nc1)N       4.02053    0.982640    0.888050   3.3696   82.33 -0.1797  0.0404  0.2201  1384.1403  0.172073 -399.372069 -399.362690 -399.361746 -399.406563  35.111 -1905.651334 -1917.540747 -1928.802651 -1770.687953
26365    gdb_26366                CC(C)n1cc(nc1)O       4.05201    0.987130    0.886620   3.3705   77.80 -0.1942  0.0338  0.2280  1355.9876  0.159786 -419.253283 -419.244249 -419.243304 -419.287799  33.817 -1843.382989 -1854.600339 -1865.268620 -1715.170977
26366    gdb_26367                  Cc1cccn1C(C)C       2.41744    1.352260    1.077080   2.1367   89.40 -0.1895  0.0499  0.2394  1258.6974  0.194150 -367.262796 -367.253131 -367.252187 -367.297535  36.482 -2134.289886 -2147.778192 -2160.226088 -1986.725497
26367    gdb_26368                  CC(C)n1cccc1N       2.46691    1.359420    1.085790   1.5505   85.60 -0.1854  0.0552  0.2407  1229.9209  0.183084 -383.308779 -383.299060 -383.298116 -383.343783  36.269 -2014.540461 -2027.105701 -2038.960601 -1873.519736
26368    gdb_26369                  CC(C)n1cccc1O       2.51804    1.359340    1.093850   1.2507   81.44 -0.1772  0.0635  0.2408  1206.4396  0.170461 -403.187567 -403.178045 -403.177100 -403.222261  35.639 -1950.749778 -1962.550085 -1973.811362 -1816.272090
26369    gdb_26370                  Cc1nccn1C(C)C       2.50142    1.343030    1.087510   3.8994   84.66 -0.2089  0.0382  0.2470  1232.9874  0.182888 -383.325956 -383.316470 -383.315526 -383.360507  35.197 -2025.319183 -2038.030633 -2049.885533 -1884.014196
26370    gdb_26371                  CC(C)n1ccnc1O       2.61777    1.346590    1.103770   2.6333   76.79 -0.1989  0.0526  0.2516  1182.1336  0.159893 -419.257797 -419.248782 -419.247838 -419.291956  33.737 -1846.215564 -1857.444838 -1868.113746 -1717.779532
26371    gdb_26372                  Cc1cncn1C(C)C       2.43692    1.354510    1.082690   4.1878   84.58 -0.2082  0.0368  0.2450  1236.9234  0.183055 -383.323213 -383.313732 -383.312788 -383.358003  35.060 -2023.597926 -2036.312513 -2048.167413 -1882.442914
26372    gdb_26373                  CC(C)n1cncc1O       2.53831    1.362040    1.099750   3.3596   76.93 -0.1961  0.0471  0.2432  1184.2989  0.159406 -419.246268 -419.236982 -419.236038 -419.281053  34.105 -1838.981013 -1850.040232 -1860.709140 -1710.937801
26373    gdb_26374              CC(C)n1cc[nH]c1=O       2.64527    1.337690    1.102670   3.3910   77.11 -0.1887  0.0421  0.2308  1183.1676  0.159725 -419.275402 -419.266310 -419.265366 -419.309578  33.917 -1857.262860 -1868.443816 -1879.112724 -1728.837496
26374    gdb_26375                CC(C)N1C=COC1=N       2.68041    1.326260    1.101130   3.0820   78.31 -0.1865  0.0313  0.2179  1186.1220  0.159047 -419.236867 -419.227821 -419.226876 -419.271570  33.723 -1833.081801 -1844.291622 -1854.959902 -1704.987134
26375    gdb_26376                 CC(C)n1ccoc1=O       2.82673    1.379750    1.162860   4.4474   72.74 -0.2119  0.0251  0.2370  1123.1938  0.147547 -439.145888 -439.137260 -439.136316 -439.179348  32.257 -1788.262598 -1798.846165 -1808.922077 -1666.125501
26376    gdb_26377              CC(C)N=c1[nH]cco1       4.17860    0.939340    0.871070   3.1792   81.06 -0.1877  0.0304  0.2181  1404.9276  0.158383 -419.231460 -419.222056 -419.221111 -419.266663  34.303 -1829.688860 -1840.674032 -1851.342313 -1701.907947
26377    gdb_26378                 CC(C)N=c1occo1       4.17340    0.914920    0.895660   3.0255   76.84 -0.2152  0.0164  0.2316  1390.8902  0.146363 -439.101903 -439.092989 -439.092045 -439.137203  32.449 -1760.661615 -1771.065714 -1781.141626 -1639.679134
26378    gdb_26379               CC(C)Cc1ccc[nH]1       3.92573    0.901810    0.822010   1.7172   89.58 -0.1935  0.0480  0.2414  1498.9844  0.194984 -367.263212 -367.253718 -367.252774 -367.298200  35.915 -2134.550930 -2148.146540 -2160.594436 -1987.142790
26379    gdb_26380                  CC(C)Cc1ccco1       3.98993    0.930170    0.823850   0.4952   85.79 -0.2121  0.0223  0.2344  1467.9129  0.182457 -387.133269 -387.124033 -387.123089 -387.168149  34.510 -2065.281466 -2078.150421 -2090.005321 -1924.543120
26380    gdb_26381               CC(C)Cc1cnc[nH]1       4.04218    0.902650    0.813400   3.7011   85.05 -0.2135  0.0340  0.2476  1478.9646  0.183802 -383.322454 -383.313198 -383.312254 -383.357197  34.456 -2023.121646 -2035.977423 -2047.832323 -1881.937142
26381    gdb_26382                  CC(C)Cc1cnco1       4.04544    0.896770    0.859580   2.1026   81.18 -0.2351  0.0059  0.2410  1438.4167  0.171205 -403.194848 -403.185793 -403.184849 -403.229470  33.179 -1955.318672 -1967.412025 -1978.673929 -1820.795802
26382    gdb_26383               CC(C)Cc1[nH]ccn1       4.00248    0.897820    0.869330   3.1943   85.05 -0.2136  0.0374  0.2510  1452.7035  0.183555 -383.325626 -383.316270 -383.315326 -383.361190  34.604 -2025.112105 -2037.905131 -2049.760031 -1884.442785
26383    gdb_26384                  CC(C)Cc1ncco1       3.99786    0.925660    0.881900   1.4186   81.07 -0.2357  0.0077  0.2434  1415.7594  0.171044 -403.196567 -403.187460 -403.186516 -403.231515  33.305 -1956.397359 -1968.458082 -1979.719986 -1822.079058
26384    gdb_26385               CC(C)Nc1ccc[nH]1       4.14698    0.911750    0.818640   2.2071   86.87 -0.1663  0.0612  0.2274  1478.3684  0.183319 -383.304401 -383.294954 -383.294010 -383.338757  36.018 -2011.793226 -2024.529149 -2036.384049 -1870.365876
26385    gdb_26386                  CC(C)Nc1ccco1       4.11730    0.923820    0.898680   1.4709   83.44 -0.1784  0.0398  0.2181  1408.0570  0.170814 -403.178034 -403.168805 -403.167861 -403.213001  34.479 -1944.767735 -1956.751902 -1968.013806 -1810.461356
26386    gdb_26387                  CC(C)Nc1cnco1       4.22980    0.912710    0.899830   3.1271   79.17 -0.1971  0.0211  0.2182  1388.2682  0.159595 -419.238277 -419.229255 -419.228311 -419.273181  33.087 -1833.966589 -1845.191470 -1855.860378 -1705.998051
26387    gdb_26388                  CC(C)Nc1ncco1       4.26833    0.944600    0.866220   1.7280   78.86 -0.1977  0.0336  0.2313  1398.1778  0.159628 -419.247652 -419.238652 -419.237708 -419.281853  33.341 -1839.849485 -1851.088172 -1861.757080 -1711.439809
26388    gdb_26389               CC(C)Oc1ccc[nH]1       4.01408    0.981590    0.862050   2.1419   82.63 -0.1923  0.0522  0.2445  1402.3764  0.170553 -403.183770 -403.174510 -403.173566 -403.218588  34.705 -1948.367127 -1960.331841 -1971.593745 -1813.967249
26389    gdb_26390                  CC(C)Oc1ccco1       4.12652    0.960440    0.935740   1.2643   78.96 -0.2002  0.0299  0.2302  1354.1213  0.158129 -423.056403 -423.047371 -423.046426 -423.091453  33.282 -1880.714126 -1891.933360 -1902.601640 -1753.197395
26390    gdb_26391               CC(C)Oc1cnc[nH]1       4.12424    0.979190    0.862370   3.9301   78.26 -0.2124  0.0370  0.2494  1378.6239  0.159351 -419.241831 -419.232801 -419.231857 -419.276592  33.219 -1836.196756 -1847.416616 -1858.085524 -1708.138484
26391    gdb_26392                  CC(C)Oc1cnco1       4.22490    0.962940    0.924110   2.9197   74.72 -0.2229  0.0112  0.2341  1334.9107  0.146907 -439.115616 -439.106801 -439.105857 -439.150352  31.913 -1769.266646 -1779.732868 -1789.808780 -1647.930250
26392    gdb_26393               CC(C)Oc1[nH]ccn1       4.25330    0.986240    0.885430   2.1263   78.21 -0.1978  0.0539  0.2516  1366.9891  0.159672 -419.254649 -419.245661 -419.244717 -419.288748  33.408 -1844.240166 -1855.486382 -1866.155290 -1715.766483
26393    gdb_26394                  CC(C)Oc1ncco1       4.30506    0.998820    0.897260   0.5099   74.34 -0.2182  0.0270  0.2452  1338.8902  0.147337 -439.124923 -439.116241 -439.115297 -439.158817  31.854 -1775.106872 -1785.656553 -1795.732465 -1653.242114
26394    gdb_26395                CC(O)CC1=CC=CN1       4.25817    0.945290    0.804020   2.5239   82.69 -0.1893  0.0493  0.2386  1443.6337  0.171986 -403.193453 -403.184544 -403.183600 -403.227171  34.198 -1954.443296 -1966.628266 -1977.890170 -1819.353159
26395    gdb_26396                CC(O)CC1=CC=CO1       4.31808    0.919770    0.787160   1.7473   78.69 -0.2071  0.0288  0.2359  1453.6016  0.158843 -423.058386 -423.049380 -423.048436 -423.093210  33.324 -1881.958477 -1893.194025 -1903.862934 -1754.299928
26396    gdb_26397                CC(O)CC1=CN=CN1       4.41485    0.942740    0.808510   4.9335   78.21 -0.2080  0.0422  0.2502  1415.5695  0.160691 -419.253456 -419.244675 -419.243731 -419.287204  32.919 -1843.491548 -1854.867658 -1865.536566 -1714.797609
26397    gdb_26398                CC(O)CC1=CN=CO1       4.46778    0.919040    0.789110   3.3068   73.80 -0.2321  0.0094  0.2416  1426.2616  0.147737 -439.119240 -439.110512 -439.109568 -439.153379  31.924 -1771.540738 -1782.061554 -1792.137466 -1649.829720
26398    gdb_26399                CC(O)CC1=NC=CN1       4.34746    0.966470    0.820680   3.4311   78.04 -0.2088  0.0390  0.2478  1401.4953  0.160673 -419.255947 -419.247253 -419.246309 -419.289530  32.875 -1845.054673 -1856.485377 -1867.154285 -1716.257195
26399    gdb_26400                CC(O)CC1=NC=CO1       4.23557    0.934040    0.912240   1.3018   74.01 -0.2360  0.0074  0.2434  1351.6600  0.147408 -439.121689 -439.112798 -439.111854 -439.156434  32.149 -1773.077508 -1783.496040 -1793.571952 -1651.746760
26400    gdb_26401               CN(C)Cc1[nH]ccn1       4.22584    0.940730    0.907410   3.2860   82.29 -0.2131  0.0343  0.2475  1382.0905  0.172555 -399.356460 -399.347535 -399.346591 -399.390484  33.147 -1895.856546 -1908.030848 -1919.292752 -1760.598236
26401    gdb_26402                  CN(C)Cc1ncco1       4.20156    0.960250    0.904900   0.9625   78.52 -0.2176  0.0019  0.2195  1362.9732  0.159591 -419.222662 -419.213765 -419.212821 -419.257600  32.045 -1824.168035 -1835.471355 -1846.140263 -1696.220833
26402    gdb_26403               CC(C)Cc1cc[nH]c1       3.92383    0.881220    0.804800   1.9552   89.05 -0.1988  0.0476  0.2463  1519.9132  0.194949 -367.260931 -367.251434 -367.250490 -367.295761  36.012 -2133.119582 -2146.713309 -2159.161205 -1985.612296
26403    gdb_26404               CC(C)Cc1c[nH]cn1       4.00465    0.915110    0.809430   3.4982   85.22 -0.2164  0.0342  0.2506  1480.6695  0.183707 -383.323085 -383.313837 -383.312893 -383.357795  34.593 -2023.517605 -2036.378402 -2048.233302 -1882.312392
26404    gdb_26405                  CC(C)Cc1ccoc1       3.98794    0.882110    0.797160   0.7089   84.58 -0.2179  0.0210  0.2389  1503.6279  0.182477 -387.128681 -387.119429 -387.118485 -387.163578  34.531 -2062.402455 -2075.261369 -2087.116269 -1921.674776
26405    gdb_26406                  CC(C)Cc1cocn1       4.05449    0.881300    0.848150   1.1121   80.49 -0.2390  0.0061  0.2450  1452.0679  0.171169 -403.193257 -403.184210 -403.183266 -403.227845  33.254 -1954.320305 -1966.418678 -1977.680582 -1819.776100
26406    gdb_26407               CC(C)Nc1cc[nH]c1       4.15005    0.896180    0.822370   1.3251   86.46 -0.1671  0.0558  0.2230  1480.9205  0.183161 -383.302819 -383.293308 -383.292364 -383.337277  36.251 -2010.800507 -2023.496269 -2035.351169 -1869.437162
26407    gdb_26408               CC(C)Nc1c[nH]cn1       4.22573    0.909040    0.844490   2.7292   82.49 -0.1761  0.0407  0.2168  1440.2842  0.172027 -399.369318 -399.360092 -399.359148 -399.403661  34.679 -1903.925057 -1915.910479 -1927.172383 -1768.866922
26408    gdb_26409                  CC(C)Nc1ccoc1       4.20556    0.896180    0.819010   1.7166   82.07 -0.1858  0.0306  0.2164  1463.5622  0.170917 -403.171808 -403.162681 -403.161737 -403.205903  34.580 -1940.860864 -1952.909037 -1964.170941 -1806.007298
26409    gdb_26410                  CC(C)Nc1cocn1       4.28740    0.907610    0.837810   1.6354   78.10 -0.1949  0.0136  0.2085  1425.8186  0.159632 -419.239114 -419.230159 -419.229215 -419.273240  33.266 -1834.491814 -1845.758738 -1856.427646 -1706.035074
26410    gdb_26411               CC(C)Oc1cc[nH]c1       4.17724    0.940140    0.844850   2.3107   82.32 -0.1855  0.0511  0.2366  1428.0780  0.170733 -403.181408 -403.172149 -403.171205 -403.215577  34.987 -1946.884951 -1958.850292 -1970.112196 -1812.077820
26411    gdb_26412               CC(C)Oc1c[nH]cn1       4.27418    0.971310    0.877570   2.5028   78.83 -0.1925  0.0337  0.2262  1374.3468  0.159580 -419.248824 -419.239825 -419.238881 -419.283156  33.428 -1840.584926 -1851.824240 -1862.493148 -1712.257453
26412    gdb_26413                  CC(C)Oc1ccoc1       4.22775    0.940610    0.845420   1.1432   77.97 -0.2052  0.0254  0.2306  1407.8516  0.158488 -423.049536 -423.040662 -423.039717 -423.083435  33.258 -1876.405022 -1887.723402 -1898.391683 -1748.166028
26413    gdb_26414                  CC(C)Oc1cocn1       4.33999    0.964540    0.878020   0.3457   74.53 -0.2133  0.0049  0.2181  1356.3805  0.147100 -439.116587 -439.107819 -439.106874 -439.150959  32.004 -1769.875957 -1780.371672 -1790.446957 -1648.311148
26414    gdb_26415                CC(O)CC1=CNC=C1       4.20160    0.897360    0.773220   2.0634   82.06 -0.1972  0.0527  0.2498  1489.6945  0.171425 -403.186967 -403.177746 -403.176802 -403.221495  34.819 -1950.373273 -1962.362460 -1973.624364 -1815.791418
26415    gdb_26416                CC(O)CC1=CNC=N1       4.34146    0.923230    0.791380   2.9591   77.90 -0.2097  0.0400  0.2497  1443.2905  0.160141 -419.249584 -419.240594 -419.239649 -419.284093  33.383 -1841.061833 -1852.306794 -1862.975075 -1712.845429
26416    gdb_26417                CC(O)CC1=COC=C1       4.28579    0.900770    0.781370   1.9740   77.73 -0.2138  0.0283  0.2421  1460.1247  0.158985 -423.055465 -423.046494 -423.045550 -423.089766  33.350 -1880.125523 -1891.383035 -1902.051943 -1752.138787
26417    gdb_26418                CC(O)CC1=COC=N1       4.45776    0.919710    0.788980   1.2781   73.05 -0.2348  0.0094  0.2443  1424.7648  0.147725 -439.119093 -439.110402 -439.109457 -439.153131  31.969 -1771.448494 -1781.992528 -1792.067813 -1649.674098
26418    gdb_26419                  CN(C)Cc1cocn1       4.35715    0.904130    0.855580   1.1433   77.54 -0.2178  0.0057  0.2235  1410.0742  0.159848 -419.220592 -419.211828 -419.210884 -419.254700  31.977 -1822.869092 -1834.255870 -1844.924778 -1694.401057
26419    gdb_26420                  CC(C)Cn1cccc1       3.90155    0.933300    0.871810   2.0382   88.65 -0.1998  0.0465  0.2462  1446.7381  0.194939 -367.257073 -367.247707 -367.246763 -367.291813  35.366 -2130.698652 -2144.374583 -2156.822479 -1983.134890
26420    gdb_26421                  CC(C)Cn1ccnc1       4.00414    0.935190    0.861210   4.0180   84.01 -0.2192  0.0323  0.2514  1428.5390  0.183764 -383.316432 -383.307252 -383.306308 -383.351224  33.980 -2019.342787 -2032.246255 -2044.101155 -1878.189030
26421    gdb_26422                CC(O)CN1C=CC=C1       4.15121    0.951470    0.819910   3.2676   82.12 -0.1963  0.0471  0.2433  1430.3661  0.171361 -403.180957 -403.171843 -403.170899 -403.215899  34.176 -1946.601944 -1958.658274 -1969.920178 -1812.279877
26422    gdb_26423                CC(O)CN1C=CN=C1       4.20296    0.958700    0.848810   5.2192   77.34 -0.2163  0.0343  0.2507  1384.8896  0.160028 -419.240623 -419.231651 -419.230706 -419.275807  32.846 -1835.438725 -1846.694981 -1857.363262 -1707.645889
26423    gdb_26424               CC(C=O)C1=CC=CN1       2.89251    1.341570    0.946850   1.8446   79.57 -0.1976 -0.0353  0.1623  1219.9892  0.148021 -401.999925 -401.991380 -401.990436 -402.034208  31.672 -1833.345355 -1843.981632 -1854.057544 -1711.980721
26424    gdb_26425               CC(C=O)C1=CC=CO1       3.27142    1.075830    0.975710   2.6097   76.70 -0.2220 -0.0278  0.1941  1251.9094  0.135060 -421.866752 -421.858101 -421.857156 -421.901311  30.908 -1762.049037 -1771.730246 -1781.212534 -1647.595161
26425    gdb_26426               CC(C=O)C1=CN=CN1       2.93508    1.346000    0.951990   3.4403   74.77 -0.2181 -0.0433  0.1748  1193.3513  0.136750 -418.059321 -418.050984 -418.050040 -418.093216  30.313 -1722.012708 -1731.890327 -1741.373243 -1606.781975
26426    gdb_26427               CC(C=O)C1=CN=CO1       3.38514    1.062630    0.971590   2.3132   72.05 -0.2412 -0.0374  0.2038  1233.7245  0.123777 -437.926166 -437.917693 -437.916749 -437.960638  29.604 -1650.727685 -1659.631411 -1668.521331 -1542.596590
26427    gdb_26428               CC(C=O)C1=NC=CN1       3.52051    1.072770    1.034650   2.0659   75.79 -0.2264 -0.0306  0.1958  1213.7791  0.136331 -418.060511 -418.051861 -418.050917 -418.095383  30.793 -1722.759444 -1732.440652 -1741.923568 -1608.141787
26428    gdb_26429               CC(C=O)C1=NC=CO1       3.23175    1.169640    0.958600   2.1647   71.99 -0.2435 -0.0369  0.2066  1214.9906  0.123638 -437.928381 -437.919873 -437.918928 -437.963511  29.660 -1652.117618 -1660.999380 -1669.888673 -1544.399423
26429    gdb_26430                 CN(C=N)c1ccco1       4.25881    1.082490    0.906400   1.8506   80.93 -0.1991  0.0070  0.2062  1265.4978  0.136909 -418.032731 -418.024210 -418.023266 -418.066791  30.736 -1705.327244 -1715.089401 -1724.572317 -1590.200050
26430    gdb_26431                 CN(C=N)c1cnco1       4.34436    1.081730    0.909020   0.6831   76.27 -0.2158 -0.0065  0.2093  1241.3146  0.125598 -434.091801 -434.083453 -434.082509 -434.125838  29.428 -1593.790029 -1602.771565 -1611.661485 -1485.025776
26431    gdb_26432                 CN(C=N)c1ncco1       4.26448    1.160490    0.917460   2.1425   77.08 -0.2108 -0.0053  0.2055  1217.5809  0.125802 -434.099567 -434.091237 -434.090292 -434.133487  29.550 -1598.663264 -1607.656095 -1616.545388 -1489.825593
26432    gdb_26433              CN(C=O)c1ccc[nH]1       4.11908    0.999020    0.938400   3.6768   77.22 -0.2167  0.0202  0.2368  1275.7597  0.137024 -418.064650 -418.055993 -418.055049 -418.099234  31.015 -1725.356703 -1735.033520 -1744.516436 -1610.558324
26433    gdb_26434                 CN(C=O)c1ccco1       4.21319    1.068310    0.916320   3.2934   74.71 -0.2191 -0.0026  0.2165  1242.3775  0.124640 -437.934483 -437.926170 -437.925226 -437.968373  29.615 -1655.946678 -1664.950804 -1673.840724 -1547.450372
26434    gdb_26435              CN(C=O)c1cnc[nH]1       4.21686    1.010740    0.929100   3.7176   72.99 -0.2337  0.0075  0.2412  1251.7426  0.125766 -434.121902 -434.113485 -434.112541 -434.156221  29.601 -1612.678677 -1621.616915 -1630.506835 -1504.091382
26435    gdb_26436                 CN(C=O)c1cnco1       4.29930    1.065170    0.919370   2.2426   70.22 -0.2390 -0.0166  0.2223  1219.1069  0.113292 -453.992961 -453.984826 -453.983881 -454.026786  28.324 -1544.037978 -1552.264621 -1560.560917 -1441.878258
26436    gdb_26437              CN(C=O)c1[nH]ccn1       4.29823    1.119870    0.893460   5.0704   74.64 -0.2091  0.0001  0.2092  1232.6238  0.125916 -434.127287 -434.119030 -434.118086 -434.161004  29.863 -1616.057813 -1625.096453 -1633.986373 -1507.092758
26437    gdb_26438                 CN(C=O)c1ncco1       4.24728    1.158960    0.915740   2.6984   71.16 -0.2285 -0.0199  0.2086  1195.5711  0.113498 -453.999180 -453.991112 -453.990168 -454.032572  28.494 -1547.940456 -1556.209142 -1564.506066 -1445.509025
26438    gdb_26439               OC(C=O)C1=CC=CN1       3.72626    1.078040    0.995600   0.6045   73.60 -0.2083 -0.0402  0.1681  1202.7674  0.124906 -437.927459 -437.919387 -437.918442 -437.961003  29.934 -1651.539055 -1660.694411 -1669.583703 -1542.825630
26439    gdb_26440               OC(C=O)C1=CC=CO1       3.80465    1.079960    0.972390   1.9717   69.17 -0.2257 -0.0443  0.1814  1197.5161  0.112009 -457.792492 -457.784551 -457.783607 -457.825951  28.882 -1579.116986 -1587.465993 -1595.762917 -1477.087788
26440    gdb_26441               OC(C=O)C1=CN=CN1       3.85612    1.067500    0.989620   1.4988   68.50 -0.2289 -0.0492  0.1797  1184.6481  0.113592 -453.985059 -453.977171 -453.976227 -454.018590  28.563 -1539.079402 -1547.461039 -1555.757963 -1436.735194
26441    gdb_26442               OC(C=O)C1=CN=CO1       3.91186    1.080090    0.966510   2.3077   64.58 -0.2474 -0.0536  0.1938  1176.9153  0.100681 -473.851262 -473.843497 -473.842552 -473.884617  27.605 -1467.391518 -1474.961787 -1482.665088 -1371.674433
26442    gdb_26443               OC(C=O)C1=NC=CN1       3.83372    1.124700    0.983400   1.7864   68.28 -0.2262 -0.0443  0.1819  1173.1459  0.113664 -453.989357 -453.981542 -453.980598 -454.022543  28.588 -1541.776435 -1550.203881 -1558.500805 -1439.215737
26443    gdb_26444               OC(C=O)C1=NC=CO1       3.90027    1.067560    1.065290   2.0034   64.60 -0.2513 -0.0527  0.1985  1146.1267  0.100607 -473.852113 -473.844306 -473.843362 -473.885756  27.664 -1467.925529 -1475.469442 -1483.173370 -1372.389166
26444    gdb_26445               CC(C=O)C1=CNC=C1       3.08376    1.130290    0.902540   4.5046   79.62 -0.2128 -0.0118  0.2010  1287.5885  0.147782 -401.996691 -401.987880 -401.986935 -402.031308  32.249 -1831.315991 -1841.785351 -1851.860635 -1710.160945
26445    gdb_26446               CC(C=O)C1=CNC=N1       3.59373    1.065880    0.940190   4.8282   74.67 -0.2228 -0.0116  0.2112  1255.3950  0.136404 -418.059595 -418.051035 -418.050091 -418.093923  30.829 -1722.184645 -1731.922330 -1741.405246 -1607.225624
26446    gdb_26447               CC(C=O)C1=COC=C1       3.12483    1.129620    0.898700   2.1059   74.87 -0.2312 -0.0259  0.2052  1270.2714  0.135257 -421.863206 -421.854641 -421.853697 -421.897738  30.803 -1759.823890 -1769.559065 -1779.041981 -1645.353071
26447    gdb_26448               CC(C=O)C1=COC=N1       3.67416    1.063860    0.925510   2.5692   70.18 -0.2409 -0.0242  0.2167  1243.5135  0.123813 -437.927118 -437.918771 -437.917826 -437.961240  29.535 -1651.325074 -1660.307865 -1669.197158 -1542.974350
26448    gdb_26449              CN(C=N)c1c[nH]cn1       4.23049    1.106430    0.881940   4.7050   80.35 -0.1888  0.0265  0.2152  1266.6564  0.138451 -414.227200 -414.218797 -414.217853 -414.260602  30.875 -1666.483181 -1676.318757 -1685.801673 -1550.582897
26449    gdb_26450                 CN(C=N)c1ccoc1       4.27558    1.058290    0.852890   1.4645   79.83 -0.1989  0.0151  0.2139  1297.3664  0.137177 -418.027856 -418.019440 -418.018495 -418.061902  30.827 -1702.268137 -1712.096183 -1721.578472 -1587.132158
26450    gdb_26451                 CN(C=N)c1cocn1       4.29115    1.102620    0.882110   1.8539   75.90 -0.2067 -0.0016  0.2051  1248.0421  0.125934 -434.095086 -434.086915 -434.085970 -434.128397  29.480 -1595.851396 -1604.944001 -1613.833294 -1486.631572
26451    gdb_26452              CN(C=O)c1cc[nH]c1       4.22273    1.050220    0.857340   5.3576   78.16 -0.1999  0.0212  0.2211  1293.1604  0.137471 -418.063319 -418.054870 -418.053926 -418.097003  31.155 -1724.521489 -1734.328827 -1743.811743 -1609.158352
26452    gdb_26453              CN(C=O)c1c[nH]cn1       4.28384    1.098480    0.879150   6.4929   74.43 -0.2071  0.0177  0.2247  1245.7079  0.126174 -434.128314 -434.120127 -434.119182 -434.161621  29.762 -1616.702265 -1625.784830 -1634.674123 -1507.479931
26453    gdb_26454                 CN(C=O)c1ccoc1       4.31671    1.052630    0.850820   2.5516   74.01 -0.2172  0.0037  0.2209  1275.2102  0.124971 -437.929705 -437.921512 -437.920568 -437.963963  29.673 -1652.948440 -1662.027868 -1670.917788 -1544.683057
26454    gdb_26455                 CN(C=O)c1cocn1       4.34167    1.094910    0.879270   3.7172   70.11 -0.2265 -0.0097  0.2168  1227.2667  0.113624 -453.995444 -453.987486 -453.986542 -454.028595  28.399 -1545.596083 -1553.933795 -1562.230719 -1443.013421
26455    gdb_26456               OC(C=O)C1=CNC=C1       3.75313    1.040820    0.954130   3.1792   72.28 -0.2118 -0.0283  0.1835  1233.3705  0.124728 -437.924715 -437.916547 -437.915603 -437.958316  30.260 -1649.817170 -1658.912285 -1667.802205 -1541.139514
26456    gdb_26457               OC(C=O)C1=CNC=N1       3.84228    1.084560    0.955960   3.9183   67.75 -0.2276 -0.0303  0.1973  1197.4836  0.113503 -453.987021 -453.979128 -453.978184 -454.020237  28.842 -1540.310574 -1548.689074 -1556.985998 -1437.768701
26457    gdb_26458               OC(C=O)C1=COC=C1       3.83572    1.041890    0.939150   2.2973   67.60 -0.2306 -0.0407  0.1900  1220.6682  0.112125 -457.790214 -457.782300 -457.781356 -457.823612  28.864 -1577.687520 -1586.053470 -1594.350394 -1475.620044
26458    gdb_26459               OC(C=O)C1=COC=N1       3.91924    1.079060    0.948150   1.5767   63.32 -0.2489 -0.0429  0.2060  1183.9735  0.100855 -473.853715 -473.846023 -473.845079 -473.886832  27.571 -1468.930798 -1476.546875 -1484.250803 -1373.064366
26459    gdb_26460               CC(C=O)N1C=CC=C1       3.68785    1.032790    0.993770   1.5714   79.32 -0.2128 -0.0367  0.1761  1255.9722  0.147224 -401.990556 -401.981828 -401.980883 -402.025064  31.776 -1827.466223 -1837.987666 -1848.062951 -1706.242779
26460    gdb_26461               CC(C=O)N1C=CN=C1       3.78230    1.037160    0.988730   3.1166   74.56 -0.2323 -0.0461  0.1862  1233.9957  0.135977 -418.048636 -418.040079 -418.039135 -418.083167  30.401 -1715.307774 -1725.047341 -1734.530257 -1600.476137
26461    gdb_26462                CC1(Cc2n1ccc2)C       3.27537    1.366530    1.228340   2.3696   86.31 -0.1927  0.0591  0.2518  1117.9802  0.171562 -366.029842 -366.021420 -366.020476 -366.062888  32.931 -1988.451774 -2000.942968 -2012.204872 -1853.195974
26462    gdb_26463                CC1(Cc2n1cnc2)C       3.35354    1.358000    1.232670   4.4183   81.78 -0.2116  0.0458  0.2574  1096.0841  0.160533 -382.086830 -382.078687 -382.077743 -382.119368  31.480 -1875.608086 -1887.385175 -1898.054083 -1746.410885
26463    gdb_26464                CC1(Cc2n1ccn2)C       3.35174    1.372270    1.244130   4.1727   81.40 -0.2116  0.0470  0.2586  1091.3912  0.160244 -382.088122 -382.079896 -382.078952 -382.121029  31.676 -1876.418827 -1888.143833 -1898.812741 -1747.453178
26464    gdb_26465                CC1(Cn2c1ccc2)C       3.33657    1.317890    1.196490   2.0198   86.83 -0.1947  0.0551  0.2498  1140.4783  0.171832 -366.024757 -366.016279 -366.015335 -366.057873  32.812 -1985.260891 -1997.716945 -2008.978849 -1850.049017
26465    gdb_26466                CC1(Cn2c1ncc2)C       3.35299    1.355790    1.230670   3.5775   81.93 -0.2133  0.0440  0.2572  1103.5529  0.160494 -382.083119 -382.074797 -382.073853 -382.116197  31.589 -1873.279400 -1884.944165 -1895.613073 -1744.421054
26466    gdb_26467                CC1(Cn2c1cnc2)C       3.41653    1.311410    1.201530   4.1001   82.23 -0.2138  0.0415  0.2553  1117.4420  0.160796 -382.081527 -382.073339 -382.072395 -382.114138  31.379 -1872.280406 -1884.029257 -1894.698165 -1743.129013
26467    gdb_26468              CC1(O)CN2C=CC=C12       3.47118    1.324260    1.190640   1.3097   79.80 -0.2058  0.0385  0.2443  1096.2783  0.148332 -401.952844 -401.944733 -401.943788 -401.985440  31.517 -1803.801603 -1814.710220 -1824.785504 -1681.378363
26468    gdb_26469              CC1(O)CN2C=CN=C12       3.48788    1.362560    1.225930   2.5855   74.79 -0.2192  0.0347  0.2538  1060.9629  0.136635 -418.008476 -418.000339 -417.999395 -418.041372  30.510 -1690.107013 -1700.110134 -1709.593050 -1574.249399
26469    gdb_26470              CC1(O)CN2C=NC=C12       3.56190    1.316220    1.194320   2.8703   75.15 -0.2249  0.0273  0.2522  1074.2092  0.137188 -418.008779 -418.000910 -417.999965 -418.041107  30.134 -1690.297148 -1700.468441 -1709.950730 -1574.083109
26470    gdb_26471             CC1(CC1)c2ccc[nH]2       3.49426    1.154760    1.086820   1.7606   85.82 -0.1948  0.0473  0.2421  1218.5340  0.172416 -366.042189 -366.033701 -366.032756 -366.075605  33.125 -1996.199628 -2008.649406 -2019.910683 -1861.176006
26471    gdb_26472                CC1(CC1)c2ccco2       3.51249    1.304520    1.035310   0.4815   83.04 -0.2037  0.0225  0.2262  1181.2581  0.159904 -385.913967 -385.905828 -385.904884 -385.946756  31.769 -1928.010107 -1939.790334 -1950.459242 -1799.330602
26472    gdb_26473             CC1(CC1)c2cnc[nH]2       3.56637    1.162640    1.082290   3.6959   81.28 -0.2146  0.0333  0.2479  1194.7825  0.161156 -382.101570 -382.093292 -382.092348 -382.134909  31.704 -1884.857568 -1896.549944 -1907.218852 -1756.163003
26473    gdb_26474                CC1(CC1)c2cnco2       3.58991    1.299410    1.038670   2.2537   78.58 -0.2240  0.0065  0.2305  1158.2616  0.148665 -401.974547 -401.966582 -401.965638 -402.007278  30.445 -1817.420431 -1828.420664 -1838.496576 -1695.081904
26474    gdb_26475             CC1(CC1)c2[nH]ccn2       3.54033    1.307720    1.039470   3.2795   82.50 -0.2051  0.0384  0.2435  1175.2914  0.161203 -382.106118 -382.097958 -382.097014 -382.139086  31.762 -1887.711479 -1899.477901 -1910.146809 -1758.784108
26475    gdb_26476                CC1(CC1)c2ncco2       3.57600    1.334620    1.059310   1.2123   78.72 -0.2244  0.0109  0.2354  1145.9950  0.148560 -401.976764 -401.968745 -401.967801 -402.009992  30.507 -1818.811619 -1829.777966 -1839.853878 -1696.784964
26476    gdb_26477              CC1(CN1)C1=CC=CN1       3.56022    1.257700    1.034600   1.9440   83.00 -0.1905  0.0475  0.2380  1189.1407  0.161432 -382.088182 -382.080035 -382.079090 -382.120957  31.926 -1876.456478 -1888.231057 -1898.899337 -1747.407997
26477    gdb_26478              CC1(CN1)C1=CC=CO1       3.61606    1.251770    1.055390   1.2370   79.14 -0.2087  0.0211  0.2297  1166.5557  0.148569 -401.953545 -401.945493 -401.944549 -401.986520  30.825 -1804.241487 -1815.187127 -1825.263039 -1682.056072
26478    gdb_26479              CC1(CN1)C1=CN=CN1       3.64130    1.256520    1.036620   3.9271   78.31 -0.2103  0.0341  0.2444  1165.2658  0.150211 -398.147146 -398.139199 -398.138255 -398.179848  30.512 -1764.852747 -1775.863648 -1785.939560 -1642.135832
26479    gdb_26480              CC1(CN1)C1=CN=CO1       3.68881    1.246570    1.061830   3.3215   74.61 -0.2296  0.0052  0.2347  1143.2350  0.137327 -418.013688 -418.005815 -418.004871 -418.046562  29.504 -1693.377590 -1703.546373 -1713.029289 -1577.506170
26480    gdb_26481              CC1(CN1)C1=NC=CN1       3.59901    1.302220    1.067230   2.5815   78.50 -0.2101  0.0343  0.2444  1146.7358  0.150086 -398.150763 -398.142794 -398.141850 -398.183389  30.658 -1767.122447 -1778.119543 -1788.195455 -1644.357842
26481    gdb_26482              CC1(CN1)C1=NC=CO1       3.65982    1.305740    1.079400   2.2394   74.62 -0.2361  0.0027  0.2387  1126.9639  0.137168 -418.013631 -418.005736 -418.004792 -418.046787  29.590 -1693.341822 -1703.496800 -1712.979716 -1577.647360
26482    gdb_26483              CC1(CO1)C1=CC=CN1       3.60769    1.272700    1.034300   0.9557   79.20 -0.1995  0.0352  0.2347  1167.6376  0.148422 -401.971065 -401.962922 -401.961977 -402.003923  31.366 -1815.235445 -1826.123981 -1836.199266 -1692.976611
26483    gdb_26484              CC1(CO1)C1=CC=CO1       3.65251    1.307460    1.037330   2.0098   75.63 -0.2198  0.0054  0.2251  1143.4748  0.135801 -421.836560 -421.828627 -421.827683 -421.869374  30.087 -1743.103285 -1753.235046 -1762.717962 -1627.554406
26484    gdb_26485              CC1(CO1)C1=CN=CN1       3.69180    1.268990    1.036900   2.6727   74.52 -0.2198  0.0221  0.2419  1144.2293  0.137189 -418.029388 -418.021445 -418.020500 -418.062182  29.953 -1703.229481 -1713.354339 -1722.836627 -1587.307861
26485    gdb_26486              CC1(CO1)C1=CN=CO1       3.73554    1.303460    1.040700   2.0463   71.10 -0.2420 -0.0096  0.2324  1120.2206  0.124534 -437.896348 -437.888584 -437.887640 -437.929092  28.777 -1632.016622 -1641.365251 -1650.255171 -1522.801191
26486    gdb_26487              CC1(CO1)C1=NC=CN1       3.64642    1.313100    1.068760   2.0392   74.72 -0.2190  0.0228  0.2417  1126.1200  0.137051 -418.032519 -418.024561 -418.023617 -418.065241  30.081 -1705.194212 -1715.309657 -1724.792573 -1589.227411
26487    gdb_26488              CC1(CO1)C1=NC=CO1       3.71202    1.321090    1.073950   2.2248   71.11 -0.2432 -0.0097  0.2335  1107.6716  0.124294 -437.896647 -437.888830 -437.887886 -437.929746  28.910 -1632.204247 -1641.519618 -1650.409538 -1523.211582
26488    gdb_26489           c1cc([nH]c1)C2(CC2)O       3.67522    1.225830    1.030950   0.9953   79.35 -0.1947  0.0402  0.2349  1176.4409  0.148839 -401.968597 -401.960527 -401.959583 -402.001609  31.764 -1813.686753 -1824.621097 -1834.697009 -1691.524556
26489    gdb_26490              c1cc(oc1)C2(CC2)O       3.66433    1.293530    1.040530   1.1541   76.03 -0.2084  0.0173  0.2257  1139.6731  0.136128 -421.836872 -421.829019 -421.828075 -421.869451  30.575 -1743.299068 -1753.481029 -1762.963945 -1627.602724
26490    gdb_26491           c1c([nH]cn1)C2(CC2)O       3.75059    1.217610    1.039590   2.6432   74.62 -0.2155  0.0263  0.2418  1152.3721  0.137609 -418.027370 -418.019493 -418.018549 -418.060396  30.326 -1701.963168 -1712.129441 -1721.612357 -1586.187130
26491    gdb_26492              c1c(ocn1)C2(CC2)O       3.75221    1.288070    1.043200   2.1480   71.64 -0.2285  0.0014  0.2298  1117.2036  0.124853 -437.896775 -437.889099 -437.888155 -437.929283  29.259 -1632.284568 -1641.688418 -1650.578338 -1522.921045
26492    gdb_26493           c1cnc([nH]1)C2(CC2)O       3.70105    1.297500    1.052540   2.6527   75.21 -0.2096  0.0341  0.2437  1131.4387  0.137588 -418.031837 -418.024010 -418.023066 -418.064384  30.429 -1704.766250 -1714.963899 -1724.446815 -1588.689636
26493    gdb_26494              c1coc(n1)C2(CC2)O       3.74988    1.322890    1.069850   1.7664   71.51 -0.2301  0.0039  0.2340  1103.6736  0.124643 -437.897877 -437.890100 -437.889155 -437.930788  29.426 -1632.976083 -1642.316555 -1651.205847 -1523.865446
26494    gdb_26495             CC1(CC1)c2cc[nH]c2       3.50754    1.134660    1.055860   1.9079   85.20 -0.2004  0.0488  0.2492  1234.8203  0.172388 -366.039692 -366.031225 -366.030281 -366.073018  33.225 -1994.632738 -2007.095694 -2018.357598 -1859.552640
26495    gdb_26496             CC1(CC1)c2c[nH]cn2       3.54909    1.279480    1.022380   3.2791   82.18 -0.2069  0.0357  0.2427  1187.3613  0.161115 -382.104976 -382.096812 -382.095867 -382.137706  31.867 -1886.994864 -1898.758775 -1909.427056 -1757.918145
26496    gdb_26497                CC1(CC1)c2ccoc2       3.54344    1.145350    1.047440   0.7498   80.77 -0.2189  0.0220  0.2409  1215.9020  0.159813 -385.907631 -385.899393 -385.898449 -385.940945  31.785 -1924.034210 -1935.752313 -1946.421221 -1795.684147
26497    gdb_26498                CC1(CC1)c2cocn2       3.58929    1.275360    1.022990   1.1331   77.73 -0.2273  0.0070  0.2344  1169.4803  0.148655 -401.974110 -401.966177 -401.965233 -402.006724  30.482 -1817.146210 -1828.166523 -1838.242435 -1694.734264
26498    gdb_26499              CC1(CN1)C1=CNC=C1       3.59339    1.223270    0.994030   2.4127   82.34 -0.1974  0.0492  0.2466  1212.8703  0.161204 -382.082336 -382.074088 -382.073143 -382.115308  32.290 -1872.788060 -1884.499261 -1895.167541 -1743.863199
26499    gdb_26500              CC1(CN1)C1=CNC=N1       3.63327    1.243780    1.043600   1.9573   78.11 -0.2110  0.0350  0.2460  1168.7421  0.149843 -398.145766 -398.137706 -398.136762 -398.178648  30.891 -1763.986785 -1774.926777 -1785.002689 -1641.382821
26500    gdb_26501              CC1(CN1)C1=COC=C1       3.63463    1.223270    0.994700   1.7397   77.83 -0.2159  0.0225  0.2383  1193.4550  0.148766 -401.950267 -401.942297 -401.941352 -401.983087  30.772 -1802.184513 -1813.181608 -1823.256892 -1679.901834
26501    gdb_26502              CC1(CN1)C1=COC=N1       3.67186    1.237180    1.046990   0.8431   73.60 -0.2316  0.0057  0.2372  1151.0542  0.137319 -418.014091 -418.006243 -418.005299 -418.046873  29.557 -1693.630476 -1703.814947 -1713.297863 -1577.701326
26502    gdb_26503              CC1(CO1)C1=CNC=C1       3.64058    1.232960    0.995790   3.2851   78.49 -0.2060  0.0410  0.2469  1191.2417  0.148307 -401.967253 -401.959057 -401.958113 -402.000224  31.620 -1812.843381 -1823.698659 -1833.774571 -1690.655456
26503    gdb_26504              CC1(CO1)C1=CNC=N1       3.67858    1.256240    1.043130   3.0830   74.29 -0.2202  0.0275  0.2477  1147.7559  0.136944 -418.029325 -418.021317 -418.020373 -418.062226  30.213 -1703.189948 -1713.274018 -1722.756934 -1587.335471
26504    gdb_26505              CC1(CO1)C1=COC=C1       3.68315    1.231520    0.996880   1.4255   74.03 -0.2250  0.0139  0.2389  1172.1406  0.135811 -421.834258 -421.826321 -421.825377 -421.867118  30.139 -1741.658760 -1751.788010 -1761.270926 -1626.138745
26505    gdb_26506              CC1(CO1)C1=COC=N1       3.71982    1.247820    1.047310   0.8643   69.83 -0.2424 -0.0020  0.2404  1130.3022  0.124395 -437.896818 -437.889019 -437.888075 -437.929627  28.890 -1632.311551 -1641.638218 -1650.528138 -1523.136908
26506    gdb_26507             c1c[nH]cc1C2(CC2)O       3.67670    1.179740    1.017260   3.2156   78.42 -0.2036  0.0422  0.2458  1193.3474  0.148635 -401.964914 -401.956713 -401.955768 -401.998425  32.067 -1811.375637 -1822.227778 -1832.303062 -1689.526567
26507    gdb_26508           c1c(nc[nH]1)C2(CC2)O       3.70612    1.269790    1.028220   3.5768   75.00 -0.2104  0.0319  0.2424  1145.3657  0.137406 -418.029222 -418.021334 -418.020390 -418.061748  30.672 -1703.125314 -1713.284685 -1722.767601 -1587.035522
26508    gdb_26509                c1cocc1C2(CC2)O       3.71719    1.175260    1.020810   0.7650   73.92 -0.2223  0.0161  0.2384  1174.5412  0.136204 -421.832136 -421.824233 -421.823289 -421.865213  30.540 -1740.327186 -1750.477771 -1759.960687 -1624.943341
26509    gdb_26510              c1c(nco1)C2(CC2)O       3.75167    1.265840    1.028170   1.3221   70.62 -0.2308  0.0030  0.2337  1127.8321  0.124878 -437.897507 -437.889845 -437.888901 -437.929914  29.316 -1632.743905 -1642.156540 -1651.046460 -1523.317003
26510    gdb_26511                CC1(CC1)n2cccc2       3.50403    1.187020    1.162710   2.0221   84.90 -0.1998  0.0458  0.2456  1176.9838  0.172053 -366.036381 -366.028073 -366.027129 -366.069342  32.658 -1992.555056 -2005.117786 -2016.379690 -1857.245917
26511    gdb_26512                CC1(CC1)n2ccnc2       3.57088    1.189360    1.166000   4.0113   80.18 -0.2197  0.0321  0.2518  1153.4701  0.160842 -382.095883 -382.087757 -382.086812 -382.128848  31.275 -1881.288925 -1893.076681 -1903.744962 -1752.359671
26512    gdb_26513              CC12CC1C1=CC=CN21       3.67872    1.539950    1.260470   2.0686   83.25 -0.1958  0.0246  0.2204  1027.4764  0.149314 -364.789584 -364.782300 -364.781356 -364.820952  29.416 -1838.030337 -1849.458531 -1859.534443 -1715.092539
26513    gdb_26514              CC12CC1C1=CN=CN21       3.77814    1.518220    1.246730   4.2850   78.84 -0.2129  0.0182  0.2311  1014.5812  0.138017 -380.845458 -380.838294 -380.837350 -380.876912  28.192 -1724.487603 -1735.101918 -1744.584834 -1607.981145
26514    gdb_26515              CC12CC1C1=NC=CN21       3.78022    1.557800    1.285090   3.8426   78.06 -0.2150  0.0097  0.2247   997.2635  0.137908 -380.846923 -380.839824 -380.838880 -380.878186  28.192 -1725.406904 -1736.062007 -1745.544923 -1608.780591
26515    gdb_26516              CC12CC1N1C=CC=C21       3.79882    1.481380    1.239520   1.8356   83.34 -0.1971  0.0235  0.2206  1043.7071  0.149373 -364.787425 -364.780127 -364.779183 -364.818831  29.382 -1836.675545 -1848.094954 -1858.170866 -1713.761592
26516    gdb_26517              CC12CC1N1C=CN=C21       3.82469    1.528100    1.274770   3.3663   78.21 -0.2162  0.0083  0.2246  1007.5570  0.137970 -380.844939 -380.837808 -380.836864 -380.876265  28.166 -1724.161926 -1734.796949 -1744.279865 -1607.575147
26517    gdb_26518              CC12CC1N1C=NC=C21       3.89913    1.466490    1.225900   4.0737   78.88 -0.2145  0.0167  0.2312  1029.5390  0.138046 -380.843198 -380.836030 -380.835085 -380.874659  28.169 -1723.069433 -1733.681238 -1743.163526 -1606.567367
26518    gdb_26519              OC12CC1N1C=CC=C21       3.89380    1.497770    1.248350   1.1993   76.04 -0.2040  0.0126  0.2166   990.3909  0.125977 -400.709563 -400.702724 -400.701780 -400.740491  27.936 -1651.483206 -1661.412909 -1670.302829 -1541.384242
26519    gdb_26520              OC12CC1N1C=CN=C21       3.93038    1.541830    1.280840   3.1585   71.01 -0.2217 -0.0028  0.2189   956.4467  0.114487 -416.765751 -416.759075 -416.758131 -416.796598  26.758 -1538.137511 -1547.280317 -1555.577241 -1434.365092
26520    gdb_26521              OC12CC1N1C=NC=C21       4.01536    1.480210    1.234460   3.1375   71.47 -0.2208  0.0057  0.2264   976.5249  0.114632 -416.764546 -416.757845 -416.756901 -416.795503  26.727 -1537.381362 -1546.508481 -1554.805405 -1433.677970
26521    gdb_26522             CC1=C(C)C(=N)N=CN1       2.32401    1.817890    1.032960   5.9245   84.68 -0.2017 -0.0070  0.1946  1139.2280  0.149121 -398.183221 -398.174408 -398.173464 -398.216815  32.588 -1787.490134 -1797.957612 -1808.033524 -1665.332957
26522    gdb_26523             CC1=C(C)C(=N)N=CO1       2.36239    1.829240    1.044160   3.4976   79.92 -0.2284 -0.0239  0.2045  1115.9408  0.136474 -418.053994 -418.045438 -418.044494 -418.087415  31.266 -1718.669967 -1728.410162 -1737.893078 -1603.141795
26523    gdb_26524              Cc1c([nH]ccc1=O)C       2.26429    1.804710    1.017010   6.4407   83.11 -0.2076 -0.0069  0.2007  1150.1196  0.148187 -402.023612 -402.014599 -402.013655 -402.058763  32.759 -1848.209160 -1858.551764 -1868.627676 -1727.389205
26524    gdb_26525                 Cc1c(occc1=O)C       2.30452    1.814060    1.028020   3.9845   78.51 -0.2322 -0.0304  0.2018  1126.6588  0.135480 -421.889935 -421.881203 -421.880258 -421.924023  31.492 -1776.596578 -1786.226959 -1795.709247 -1661.847145
26525    gdb_26526              Cc1c([nH]cnc1=O)C       2.33556    1.821580    1.036450   7.4338   78.51 -0.2269 -0.0148  0.2121  1118.5871  0.136676 -418.081112 -418.072362 -418.071418 -418.115075  31.606 -1735.686756 -1745.305214 -1754.788130 -1620.498694
26526    gdb_26527                 Cc1c(ocnc1=O)C       2.37329    1.833110    1.047570   5.2320   73.97 -0.2472 -0.0388  0.2085  1095.6268  0.123850 -437.949828 -437.941276 -437.940332 -437.983620  30.467 -1665.575803 -1674.429955 -1683.319875 -1557.018001
26527    gdb_26528             CC1=C(N)C(=N)N=CN1       2.38173    1.847460    1.048660   5.4446   82.79 -0.1828 -0.0007  0.1821  1103.5471  0.138678 -414.237217 -414.228855 -414.227910 -414.269843  32.058 -1672.768939 -1682.630243 -1692.112531 -1556.381707
26528    gdb_26529             CC1=C(N)C(=N)N=CO1       2.42278    1.855210    1.058970   3.1283   78.04 -0.2033 -0.0239  0.1794  1081.4370  0.125907 -434.106308 -434.098125 -434.097181 -434.138970  30.829 -1602.893302 -1611.978377 -1620.868297 -1493.266225
26529    gdb_26530            Cc1c(c(=O)cc[nH]1)N       2.32876    1.830390    1.033030   5.9987   81.27 -0.1871 -0.0057  0.1814  1114.0227  0.138094 -418.077719 -418.069399 -418.068455 -418.110268  32.064 -1733.557618 -1743.445905 -1752.928821 -1617.482259
26530    gdb_26531               Cc1c(c(=O)cco1)N       2.37403    1.834890    1.043170   3.5773   76.75 -0.2077 -0.0301  0.1777  1091.7101  0.125224 -437.942549 -437.934401 -437.933456 -437.975096  30.881 -1661.008165 -1670.115831 -1679.005124 -1551.669115
26531    gdb_26532            Cc1c(c(=O)nc[nH]1)N       2.39780    1.849650    1.052490   7.1098   76.68 -0.2003 -0.0136  0.1867  1082.7966  0.126403 -434.135098 -434.126913 -434.125969 -434.167678  30.964 -1620.959286 -1630.043106 -1638.933026 -1511.280753
26532    gdb_26533               Cc1c(c(=O)nco1)N       2.43783    1.857840    1.062700   4.9839   72.19 -0.2189 -0.0390  0.1799  1061.0402  0.113432 -454.002010 -453.993938 -453.992994 -454.034670  29.937 -1549.716307 -1557.982483 -1566.279407 -1446.825538
26533    gdb_26534              Cc1c(=O)cc[nH]c1N       2.28106    1.844000    1.028100   6.7339   79.79 -0.2025 -0.0028  0.1997  1114.6700  0.137711 -418.074966 -418.066455 -418.065511 -418.107767  32.423 -1731.830086 -1741.598519 -1751.081435 -1615.912859
26534    gdb_26535              Cc1c([nH]cnc1=O)N       2.34279    1.867870    1.047780   8.0594   75.30 -0.2155 -0.0125  0.2030  1082.7958  0.125959 -434.132727 -434.124306 -434.123362 -434.165815  31.319 -1619.471462 -1628.407190 -1637.297110 -1510.111704
26535    gdb_26536                 Cc1c(=O)ccoc1N       2.32425    1.860570    1.040900   5.0966   75.51 -0.2170 -0.0193  0.1977  1089.5905  0.124966 -437.944917 -437.936641 -437.935697 -437.977579  31.256 -1662.494107 -1671.521451 -1680.411371 -1553.227220
26536    gdb_26537               CC1=C(N)OC=NC1=N       2.37392    1.877080    1.056170   4.6689   76.95 -0.2062 -0.0202  0.1860  1079.9184  0.125617 -434.106890 -434.098493 -434.097548 -434.140404  31.071 -1603.258512 -1612.209300 -1621.098593 -1494.166072
26537    gdb_26538                 Cc1c(ocnc1=O)N       2.38087    1.886530    1.060250   6.5127   71.07 -0.2274 -0.0295  0.1979  1058.6771  0.113122 -454.005130 -453.996897 -453.995953 -454.038057  30.320 -1551.674135 -1559.839282 -1568.136206 -1448.950911
26538    gdb_26539     CC1=C([O-])C(=[NH2+])C=CO1       2.42747    1.831020    1.050570   4.3751   83.20 -0.1750 -0.0432  0.1318  1088.0668  0.124179 -437.928447 -437.920071 -437.919127 -437.961375  31.341 -1652.159033 -1661.123627 -1670.013547 -1543.059064
26539    gdb_26540             CC1=C(O)C(=N)N=CN1       2.41013    1.867930    1.059300   4.9812   78.43 -0.1971 -0.0118  0.1854  1078.6425  0.126443 -434.122455 -434.114463 -434.113519 -434.154877  30.337 -1613.025690 -1622.230619 -1631.120539 -1503.248010
26540    gdb_26541            Cc1c(c(=O)cc[nH]1)O       2.36437    1.845270    1.043170   5.8766   76.98 -0.2024 -0.0175  0.1849  1089.5774  0.125898 -437.962572 -437.954596 -437.953652 -437.995090  30.310 -1673.572778 -1682.788375 -1691.678295 -1564.215530
26541    gdb_26542               Cc1c(c(=O)cco1)O       2.40900    1.849130    1.052990   3.3332   72.74 -0.2256 -0.0414  0.1842  1067.7797  0.113032 -457.825402 -457.817624 -457.816680 -457.857736  29.197 -1599.768307 -1608.219598 -1616.516522 -1497.033161
26542    gdb_26543            Cc1c(c(=O)nc[nH]1)O       2.43084    1.865990    1.062660   6.5853   72.28 -0.2180 -0.0259  0.1921  1058.7109  0.114310 -454.018966 -454.011160 -454.010216 -454.051371  29.167 -1560.356349 -1568.789443 -1577.086367 -1457.305566
26543    gdb_26544              Cc1c(=O)cc[nH]c1O       2.29257    1.856090    1.032350   5.4010   74.94 -0.2097 -0.0068  0.2029  1091.7435  0.125150 -437.956714 -437.948396 -437.947452 -437.989554  31.287 -1669.896830 -1678.897819 -1687.787739 -1560.741640
26544    gdb_26545               CC1=C(O)NC=NC1=N       2.34342    1.862790    1.047040   6.1135   77.06 -0.2049 -0.0120  0.1929  1083.6454  0.125231 -434.108634 -434.100068 -434.099124 -434.141829  31.513 -1604.352888 -1613.197627 -1622.087547 -1495.060273
26545    gdb_26546              Cc1c([nH]cnc1=O)O       2.35296    1.869690    1.050520   7.6504   71.21 -0.2292 -0.0208  0.2084  1062.9925  0.112873 -454.006477 -453.998058 -453.997114 -454.039579  30.576 -1552.519389 -1560.567820 -1568.864744 -1449.905980
26546    gdb_26547               CC1=C(O)OC=CC1=N       2.33152    1.861210    1.041570   4.1289   76.67 -0.2079 -0.0175  0.1904  1089.6838  0.124868 -437.923157 -437.914921 -437.913977 -437.955862  30.960 -1648.839511 -1657.891956 -1666.781876 -1539.599607
26547    gdb_26548                 Cc1c(=O)ccoc1O       2.33852    1.864910    1.044150   4.9190   71.01 -0.2311 -0.0284  0.2027  1069.4066  0.112398 -457.822260 -457.814041 -457.813097 -457.855538  30.057 -1597.796674 -1605.971234 -1614.268158 -1495.653896
26548    gdb_26549               CC1=C(O)OC=NC1=N       2.38606    1.885040    1.059910   4.3899   72.33 -0.2196 -0.0290  0.1906  1058.9201  0.113194 -453.984751 -453.976625 -453.975681 -454.017488  29.937 -1538.886129 -1547.118419 -1555.415343 -1436.043679
26549    gdb_26550                 Cc1c(=O)ncoc1O       2.39272    1.892110    1.063470   5.7339   66.68 -0.2439 -0.0397  0.2042  1038.6614  0.100655 -473.881708 -473.873652 -473.872708 -473.914706  29.036 -1486.496657 -1493.884321 -1501.588249 -1390.555551
26550    gdb_26551             NC1=C(N)C(=N)N=CO1       2.42342    1.903260    1.071190   3.6187   74.53 -0.1936 -0.0226  0.1710  1046.3845  0.115376 -450.157079 -450.149127 -450.148183 -450.189320  30.245 -1486.148390 -1494.489240 -1502.786164 -1382.634505
26551    gdb_26552            c1c[nH]c(c(c1=O)N)N       2.32782    1.874190    1.043820   6.0894   77.23 -0.1889 -0.0040  0.1849  1079.7194  0.127576 -434.126738 -434.118674 -434.117730 -434.158794  31.485 -1615.713311 -1624.873060 -1633.762980 -1505.705963
26552    gdb_26553               c1coc(c(c1=O)N)N       2.37535    1.884910    1.055580   4.1952   73.27 -0.1990 -0.0226  0.1764  1056.0531  0.114784 -453.994948 -453.987100 -453.986156 -454.026949  30.272 -1545.284838 -1553.691576 -1561.988500 -1441.980541
26553    gdb_26554          c1[nH]c(c(c(=O)n1)N)N       2.39240    1.897180    1.064210   7.2542   72.79 -0.1996 -0.0134  0.1863  1048.0619  0.115850 -450.184118 -450.176177 -450.175233 -450.216228  30.384 -1503.115606 -1511.463358 -1519.760282 -1399.519518
26554    gdb_26555             c1nc(=O)c(c(o1)N)N       2.43282    1.910700    1.075510   5.5127   68.77 -0.2098 -0.0327  0.1771  1025.4644  0.102971 -470.054512 -470.046730 -470.045786 -470.086630  29.332 -1434.057613 -1441.616586 -1449.320514 -1337.204109
26555    gdb_26556             NC1=C(O)C(=N)C=CN1       2.35883    1.883540    1.050510   4.4022   79.61 -0.1771 -0.0025  0.1746  1076.0942  0.127211 -434.111341 -434.103434 -434.102490 -434.143273  31.183 -1606.051555 -1615.309822 -1624.199742 -1495.966396
26556    gdb_26557             NC1=C(O)C(=N)C=CO1       2.40798    1.894170    1.061660   2.9831   75.78 -0.1874 -0.0195  0.1678  1052.5693  0.114451 -453.978023 -453.970312 -453.969368 -454.009872  30.161 -1534.664248 -1543.156955 -1551.453879 -1431.264570
26557    gdb_26558             NC1=C(O)C(=N)N=CN1       2.42359    1.901870    1.068760   4.9478   75.02 -0.1887 -0.0106  0.1781  1045.4889  0.115727 -450.169777 -450.162018 -450.161074 -450.201696  30.032 -1494.116499 -1502.578458 -1510.875382 -1390.400557
26558    gdb_26559             NC1=C(O)C(=N)N=CO1       2.46670    1.915430    1.079690   3.3386   71.32 -0.1974 -0.0293  0.1680  1022.8277  0.102853 -470.038456 -470.030841 -470.029897 -470.070343  29.169 -1423.982328 -1431.646096 -1439.350024 -1326.983870
26559    gdb_26560            c1c[nH]c(c(c1=O)O)N       2.37773    1.880100    1.052820   5.7398   73.54 -0.1955 -0.0133  0.1822  1055.9721  0.115173 -454.010701 -454.002974 -454.002029 -454.042563  30.049 -1555.169987 -1563.652654 -1571.948951 -1451.778467
26560    gdb_26561               c1coc(c(c1=O)O)N       2.42255    1.894060    1.064150   4.1564   69.97 -0.2032 -0.0306  0.1727  1032.4559  0.102191 -473.876082 -473.868507 -473.867562 -473.907869  29.223 -1482.966292 -1490.655787 -1498.359088 -1386.265272
26561    gdb_26562          c1[nH]c(c(c(=O)n1)O)N       2.44231    1.904250    1.072630   6.8010   69.09 -0.2066 -0.0216  0.1849  1024.8999  0.103516 -470.067082 -470.059494 -470.058549 -470.098939  28.981 -1441.945401 -1449.626111 -1457.329412 -1344.928117
26562    gdb_26563             c1nc(=O)c(c(o1)N)O       2.48164    1.919780    1.083540   5.2660   65.55 -0.2136 -0.0406  0.1730  1002.4009  0.090435 -489.934795 -489.927305 -489.926361 -489.966639  28.306 -1371.205056 -1378.058710 -1385.169642 -1280.917179
26563    gdb_26564            c1c[nH]c(c(c1=O)N)O       2.32477    1.890970    1.048400   4.2721   70.93 -0.2130 -0.0087  0.2043  1057.5659  0.115030 -454.009337 -454.001319 -454.000375 -454.042535  29.937 -1554.314065 -1562.614127 -1570.911051 -1451.760897
26564    gdb_26565               NC1=C(O)NC=NC1=N       2.38432    1.905820    1.064980   3.9143   72.47 -0.2013 -0.0130  0.1882  1046.6416  0.115809 -450.167540 -450.159616 -450.158672 -450.200033  29.809 -1492.712762 -1501.071181 -1509.368105 -1389.357009
26565    gdb_26566          c1[nH]c(c(c(=O)n1)N)O       2.39201    1.911440    1.068310   5.3800   66.55 -0.2282 -0.0206  0.2076  1026.3445  0.103397 -470.065687 -470.057849 -470.056905 -470.098708  28.784 -1441.070026 -1448.593859 -1456.297787 -1344.783162
26566    gdb_26567               NC1=C(O)OC=CC1=N       2.39339    1.878510    1.053890   3.7019   75.17 -0.1815 -0.0164  0.1651  1057.2691  0.113891 -453.971474 -453.963392 -453.962448 -454.003799  30.892 -1530.554692 -1538.814593 -1547.111517 -1427.453708
26567    gdb_26568               c1coc(c(c1=O)N)O       2.40522    1.879860    1.056640   4.6165   69.57 -0.1967 -0.0283  0.1684  1036.9589  0.101688 -473.870283 -473.862435 -473.861491 -473.902340  29.843 -1479.327367 -1486.845552 -1494.549480 -1382.795775
26568    gdb_26569               NC1=C(O)OC=NC1=N       2.45185    1.901960    1.072610   4.0095   70.84 -0.1914 -0.0270  0.1644  1026.6350  0.102137 -470.032549 -470.024506 -470.023562 -470.065108  29.910 -1420.275633 -1427.670826 -1435.374754 -1323.698860
26569    gdb_26570             c1nc(=O)c(c(o1)O)N       2.46411    1.907170    1.076650   5.5125   65.31 -0.2071 -0.0392  0.1679  1006.1896  0.089867 -489.929221 -489.921456 -489.920512 -489.961373  28.874 -1367.707321 -1374.388410 -1381.499342 -1277.612717
26570    gdb_26571             OC1=C(O)C(=N)C=CN1       2.37142    1.900880    1.055120   3.8069   74.46 -0.1801 -0.0041  0.1760  1052.3469  0.114486 -453.991477 -453.983741 -453.982797 -454.023254  30.446 -1543.106754 -1551.583773 -1559.880697 -1439.661896
26571    gdb_26572            c1c[nH]c(c(c1=O)O)O       2.38952    1.895310    1.056960   4.8433   68.59 -0.2008 -0.0149  0.1860  1032.7873  0.102571 -473.890771 -473.883284 -473.882339 -473.922416  29.139 -1492.183772 -1499.928488 -1507.631788 -1395.393646
26572    gdb_26573               c1coc(c(c1=O)O)O       2.40837    1.882440    1.056580   6.1419   64.62 -0.2159 -0.0310  0.1848  1021.4296  0.088752 -493.738273 -493.730385 -493.729441 -493.770675  29.058 -1408.760843 -1415.365375 -1422.476307 -1319.183305
26573    gdb_26574             CC1=C(C)C(=N)OC=C1       2.29500    1.810970    1.024950   3.1221   85.13 -0.2032 -0.0376  0.1657  1148.1347  0.147384 -401.996841 -401.987927 -401.986983 -402.031554  32.561 -1831.410117 -1841.814844 -1851.890756 -1710.315313
26574    gdb_26575             CC1=C(C)C(=N)OC=N1       2.35507    1.829810    1.042870   1.2482   80.68 -0.2267 -0.0436  0.1831  1117.5635  0.136056 -418.058035 -418.049427 -418.048483 -418.091601  31.408 -1721.205731 -1730.913295 -1740.396211 -1605.768548
26575    gdb_26576              Cc1cc[nH]c(=O)c1C       2.27442    1.809700    1.020500   3.8103   83.39 -0.2051 -0.0301  0.1750  1147.4458  0.148297 -402.037960 -402.029143 -402.028199 -402.072586  32.340 -1857.212659 -1867.678255 -1877.754167 -1736.063262
26576    gdb_26577              Cc1c(nc[nH]c1=O)C       2.33231    1.834470    1.040020   1.9622   78.62 -0.2290 -0.0396  0.1895  1114.5937  0.136778 -418.095916 -418.087283 -418.086339 -418.129892  31.160 -1744.976400 -1754.668276 -1764.151192 -1629.796495
26577    gdb_26578                 Cc1ccoc(=O)c1C       2.30532    1.819850    1.029950   4.5898   79.27 -0.2242 -0.0498  0.1744  1126.0257  0.135142 -421.901680 -421.892956 -421.892012 -421.935783  31.553 -1783.966671 -1793.602072 -1803.084988 -1669.226651
26578    gdb_26579                 Cc1c(ncoc1=O)C       2.36351    1.837990    1.047200   2.8300   74.90 -0.2501 -0.0553  0.1948  1096.7171  0.123694 -437.961849 -437.953266 -437.952322 -437.995854  30.489 -1673.119089 -1681.953788 -1690.843708 -1564.694947
26579    gdb_26580             CC1=C(N)C(=N)OC=C1       2.36225    1.836110    1.040720   2.4752   83.33 -0.1826 -0.0242  0.1584  1112.3478  0.137086 -418.052405 -418.044070 -418.043126 -418.085091  32.139 -1717.672856 -1727.551730 -1737.034646 -1601.683465
26580    gdb_26581             CC1=C(N)C(=N)OC=N1       2.42287    1.859730    1.060010   1.1056   78.96 -0.1986 -0.0347  0.1639  1080.6732  0.125359 -434.112073 -434.103833 -434.102889 -434.144865  31.123 -1606.510891 -1615.560199 -1624.450119 -1496.965390
26581    gdb_26582              Cc1cc[nH]c(=O)c1N       2.33760    1.833460    1.035140   3.0288   81.50 -0.1833 -0.0151  0.1682  1112.9073  0.138216 -418.092948 -418.084755 -418.083811 -418.125339  31.857 -1743.113953 -1753.081933 -1762.564849 -1626.939447
26582    gdb_26583            Cc1c(c(=O)[nH]cn1)N       2.40286    1.854150    1.054450   1.3439   77.22 -0.1996 -0.0251  0.1744  1080.7900  0.126510 -434.149561 -434.141487 -434.140543 -434.182002  30.752 -1630.034949 -1639.188422 -1648.078342 -1520.269192
26583    gdb_26584                 Cc1ccoc(=O)c1N       2.37439    1.842660    1.045210   4.1758   77.54 -0.1984 -0.0365  0.1620  1091.3031  0.124977 -437.955961 -437.947804 -437.946860 -437.988495  31.069 -1669.424316 -1678.526334 -1687.416254 -1560.077108
26584    gdb_26585               Cc1c(c(=O)ocn1)N       2.43461    1.866440    1.064460   2.8314   73.23 -0.2145 -0.0475  0.1670  1059.8718  0.113189 -454.014673 -454.006594 -454.005650 -454.047325  30.101 -1557.662453 -1565.924237 -1574.221161 -1454.766665
26585    gdb_26586              Cc1c(cc[nH]c1=O)N       2.29379    1.848550    1.030900   4.7604   80.45 -0.1957 -0.0134  0.1823  1111.9022  0.138016 -418.093739 -418.085449 -418.084505 -418.126193  32.183 -1743.610313 -1753.517425 -1763.000341 -1627.475339
26586    gdb_26587               CC1=C(N)C=COC1=N       2.31556    1.849610    1.035630   4.4294   82.36 -0.1881 -0.0219  0.1663  1112.1530  0.136858 -418.052091 -418.043597 -418.042652 -418.085166  32.432 -1717.475818 -1727.254918 -1736.737207 -1601.730528
26587    gdb_26588                 Cc1c(ccoc1=O)N       2.32147    1.862550    1.040650   6.0093   76.49 -0.2100 -0.0301  0.1800  1090.2328  0.124782 -437.959584 -437.951303 -437.950358 -437.992212  31.461 -1671.697781 -1680.721988 -1689.611281 -1562.409559
26588    gdb_26589              Cc1c(nc[nH]c1=O)N       2.35637    1.876240    1.051910   3.0883   76.06 -0.2088 -0.0227  0.1861  1078.4393  0.126646 -434.157167 -434.149038 -434.148094 -434.189606  30.904 -1634.807782 -1643.926743 -1652.816663 -1525.040770
26589    gdb_26590               CC1=C(N)N=COC1=N       2.37252    1.880890    1.056630   2.8206   77.99 -0.2005 -0.0323  0.1681  1079.1647  0.125404 -434.117716 -434.109342 -434.108398 -434.150916  31.292 -1610.051925 -1619.017146 -1627.907066 -1500.762447
26590    gdb_26591                 Cc1c(ncoc1=O)N       2.37504    1.894670    1.061190   4.5953   72.14 -0.2222 -0.0394  0.1828  1057.8213  0.113231 -454.025040 -454.016812 -454.015868 -454.057763  30.429 -1564.167839 -1572.336124 -1580.633048 -1461.316604
26591    gdb_26592             CC1=C(O)C(=N)NC=N1       2.40902    1.866500    1.058540   3.5204   78.50 -0.2006 -0.0213  0.1793  1079.8970  0.126250 -434.124199 -434.116224 -434.115280 -434.156748  30.366 -1614.120065 -1623.335663 -1632.225583 -1504.422080
26592    gdb_26593             CC1=C(O)C(=N)OC=C1       2.38075    1.850640    1.048000   2.4322   78.73 -0.1992 -0.0311  0.1681  1090.6086  0.124918 -437.934794 -437.926761 -437.925816 -437.967488  30.468 -1656.141833 -1665.321662 -1674.210955 -1546.895026
26593    gdb_26594             CC1=C(O)C(=N)OC=N1       2.44513    1.872040    1.067270   1.3010   74.45 -0.2170 -0.0424  0.1746  1059.2908  0.113292 -453.992774 -453.984909 -453.983964 -454.025246  29.460 -1543.920634 -1552.316704 -1560.613000 -1440.911894
26594    gdb_26595                 Cc1ccoc(=O)c1O       2.39766    1.852410    1.051840   3.5509   72.86 -0.2172 -0.0447  0.1725  1070.4297  0.112775 -457.836706 -457.828787 -457.827843 -457.869582  29.432 -1606.861669 -1615.224481 -1623.521405 -1504.466633
26595    gdb_26596               Cc1c(c(=O)ocn1)O       2.46019    1.874860    1.071040   1.6601   68.69 -0.2356 -0.0564  0.1792  1039.3174  0.101063 -473.893790 -473.886032 -473.885088 -473.926334  28.483 -1494.078221 -1501.652882 -1509.356810 -1397.852226
26596    gdb_26597       CC1=C([O-])C=CNC1=[NH2+]       2.28106    1.844000    1.028100   6.7339   79.79 -0.2025 -0.0028  0.1997  1114.6699  0.137711 -418.074966 -418.066455 -418.065511 -418.107767  32.423 -1731.830086 -1741.598519 -1751.081435 -1615.912859
26597    gdb_26598              Cc1c(cc[nH]c1=O)O       2.29972    1.854880    1.033230   5.1848   76.20 -0.2055 -0.0214  0.1841  1091.8891  0.125324 -437.969536 -437.961228 -437.960283 -438.003073  31.000 -1677.942751 -1686.950015 -1695.839307 -1569.224934
26598    gdb_26599               CC1=C(O)C=COC1=N       2.31892    1.858530    1.038220   4.5318   77.97 -0.2001 -0.0306  0.1695  1091.6556  0.124412 -437.927904 -437.919632 -437.918688 -437.960653  31.222 -1651.818296 -1660.848151 -1669.738071 -1542.606002
26599    gdb_26600               CC1=C(O)N=CNC1=N       2.35647    1.877030    1.051510   3.9227   77.45 -0.2009 -0.0261  0.1748  1079.3166  0.126514 -434.126891 -434.118883 -434.117939 -434.159360  30.477 -1615.809320 -1625.004209 -1633.894129 -1506.061133
26600    gdb_26601              Cc1c(=O)[nH]cnc1O       2.36784    1.882500    1.055520   3.5065   71.71 -0.2239 -0.0335  0.1904  1058.0838  0.114436 -454.036553 -454.028596 -454.027652 -454.069895  29.224 -1571.392350 -1579.730690 -1588.027614 -1468.929543
26601    gdb_26602               CC1=C(O)N=COC1=N       2.38112    1.889970    1.060500   2.7283   73.49 -0.2168 -0.0435  0.1733  1058.3224  0.113438 -453.996923 -453.988990 -453.988046 -454.029466  29.592 -1546.524168 -1554.877568 -1563.174492 -1443.559982
26602    gdb_26603                 Cc1c(ncoc1=O)O       2.38356    1.901910    1.064760   3.5126   67.87 -0.2406 -0.0526  0.1879  1037.8300  0.101208 -473.902702 -473.894832 -473.893888 -473.935624  28.566 -1499.670581 -1507.174962 -1514.878890 -1403.681785
26603    gdb_26604             NC1=C(N)C(=N)OC=C1       2.36682    1.877410    1.051000   3.3647   80.20 -0.1765 -0.0184  0.1580  1077.6585  0.126805 -434.103898 -434.095901 -434.094957 -434.135965  31.442 -1601.381005 -1610.582797 -1619.472717 -1491.380560
26604    gdb_26605             NC1=C(N)C(=N)OC=N1       2.42962    1.904650    1.071580   1.6980   76.21 -0.1862 -0.0297  0.1565  1045.6290  0.115276 -450.167610 -450.159756 -450.158812 -450.199650  30.337 -1492.756687 -1501.159033 -1509.455957 -1389.116673
26605    gdb_26606            c1c[nH]c(=O)c(c1N)N       2.34433    1.874680    1.045600   3.8793   78.08 -0.1806 -0.0090  0.1716  1077.9323  0.127937 -434.145263 -434.137405 -434.136461 -434.177121  31.146 -1627.337915 -1636.626931 -1645.516851 -1517.206320
26606    gdb_26607          c1[nH]c(=O)c(c(n1)N)N       2.41165    1.898760    1.066200   2.1748   74.07 -0.1906 -0.0194  0.1712  1045.4214  0.116480 -450.206812 -450.199126 -450.198182 -450.238631  29.899 -1517.356295 -1525.864062 -1534.160986 -1413.577602
26607    gdb_26608               c1coc(=O)c(c1N)N       2.37394    1.887080    1.055690   4.9799   74.12 -0.1953 -0.0286  0.1667  1056.4725  0.114716 -454.009750 -454.001923 -454.000979 -454.041732  30.345 -1554.573226 -1562.993142 -1571.290066 -1451.257007
26608    gdb_26609             c1nc(c(c(=O)o1)N)N       2.43054    1.915800    1.075750   3.5387   69.97 -0.2060 -0.0394  0.1666  1025.0768  0.103123 -470.073185 -470.065448 -470.064504 -470.105233  29.305 -1445.775088 -1453.362300 -1461.066228 -1348.877659
26609    gdb_26610             NC1=C(O)C(=N)NC=N1       2.42851    1.911280    1.070430   3.0334   76.06 -0.1785 -0.0134  0.1652  1043.5485  0.115715 -450.179028 -450.171380 -450.170436 -450.210715  30.329 -1499.921585 -1508.453197 -1516.750121 -1396.060060
26610    gdb_26611             NC1=C(O)C(=N)OC=C1       2.39398    1.895430    1.058950   3.2815   76.24 -0.1816 -0.0206  0.1610  1054.4534  0.114235 -453.985828 -453.978106 -453.977162 -454.017635  30.478 -1539.561956 -1548.047760 -1556.344684 -1436.135923
26611    gdb_26612             NC1=C(O)C(=N)OC=N1       2.46102    1.919050    1.079050   1.8163   72.37 -0.1910 -0.0322  0.1588  1023.0539  0.102664 -470.047873 -470.040281 -470.039337 -470.079640  29.492 -1429.891581 -1437.569781 -1445.273709 -1332.817821
26612    gdb_26613               c1coc(=O)c(c1N)O       2.40846    1.901420    1.063350   4.8227   70.27 -0.1986 -0.0307  0.1679  1033.5500  0.102132 -473.890119 -473.882538 -473.881594 -473.921852  29.507 -1491.774636 -1499.460366 -1507.164294 -1395.039731
26613    gdb_26614             c1nc(c(c(=O)o1)O)N       2.47034    1.926990    1.083040   3.3296   66.38 -0.2082 -0.0413  0.1669  1002.5467  0.090451 -489.952097 -489.944581 -489.943637 -489.983862  28.616 -1382.062217 -1388.899555 -1396.010487 -1291.724766
26614    gdb_26615       NC1=C([O-])C=CNC1=[NH2+]       2.32782    1.874190    1.043820   6.0894   77.23 -0.1889 -0.0040  0.1849  1079.7223  0.127576 -434.126738 -434.118674 -434.117730 -434.158794  31.485 -1615.713311 -1624.873060 -1633.762980 -1505.705963
26615    gdb_26616            c1c[nH]c(=O)c(c1O)N       2.36461    1.873580    1.046510   4.4725   74.64 -0.1778 -0.0097  0.1681  1058.4512  0.114769 -454.020336 -454.012493 -454.011549 -454.052194  30.817 -1561.216037 -1569.625912 -1577.922836 -1457.822006
26616    gdb_26617               NC1=C(O)C=COC1=N       2.38607    1.878090    1.052110   3.8018   76.64 -0.1755 -0.0195  0.1561  1057.8431  0.113606 -453.978712 -453.970713 -453.969769 -454.010798  31.144 -1535.096602 -1543.408586 -1551.705510 -1431.845644
26617    gdb_26618               c1coc(=O)c(c1O)N       2.39683    1.886660    1.056900   5.1213   70.90 -0.1917 -0.0306  0.1611  1036.7897  0.101639 -473.883478 -473.875721 -473.874776 -473.915382  29.929 -1487.607348 -1495.182637 -1502.885938 -1390.979748
26618    gdb_26619          c1[nH]c(=O)c(c(n1)O)N       2.43782    1.899850    1.069000   2.8113   70.64 -0.1907 -0.0227  0.1680  1024.9366  0.103817 -470.085810 -470.078339 -470.077395 -470.117447  29.080 -1453.697390 -1461.451518 -1469.155446 -1356.542054
26619    gdb_26620               NC1=C(O)N=COC1=N       2.45371    1.907810    1.074580   2.0591   72.62 -0.1883 -0.0333  0.1550  1024.8171  0.102596 -470.046145 -470.038528 -470.037583 -470.077947  29.541 -1428.807245 -1436.469757 -1444.173058 -1331.755448
26620    gdb_26621             c1nc(c(c(=O)o1)N)O       2.46167    1.917440    1.079180   3.2555   66.89 -0.2048 -0.0440  0.1608  1004.1811  0.090516 -489.950456 -489.943008 -489.942064 -489.982190  28.403 -1381.032475 -1387.912484 -1395.023416 -1290.675571
26621    gdb_26622             OC1=C(O)C(=N)OC=C1       2.40490    1.891070    1.058630   4.1381   71.78 -0.1915 -0.0287  0.1627  1036.8390  0.101462 -473.856018 -473.848416 -473.847472 -473.887838  29.428 -1470.375951 -1478.048504 -1485.752432 -1373.695640
26622    gdb_26623             OC1=C(O)C(=N)OC=N1       2.47898    1.915650    1.080600   2.9327   67.78 -0.2052 -0.0429  0.1623  1004.4692  0.090383 -489.922149 -489.914890 -489.913946 -489.953741  27.913 -1363.269578 -1370.268185 -1377.379117 -1272.823568
26623    gdb_26624             c1nc(c(c(=O)o1)O)O       2.48947    1.923140    1.084980   2.9557   62.09 -0.2244 -0.0542  0.1702   984.2331  0.078332 -509.825143 -509.818054 -509.817109 -509.856670  26.784 -1314.668378 -1320.885110 -1327.402418 -1230.919144
26624    gdb_26625              Cc1c([nH]cc1C#C)C       3.22730    1.248580    0.910440   2.8164   90.13 -0.1956  0.0192  0.2148  1269.5695  0.146294 -364.836788 -364.827118 -364.826174 -364.871793  35.133 -1867.651272 -1877.582229 -1887.658141 -1746.995724
26625    gdb_26626              Cc1c([nH]cc1C#N)C       3.22150    1.254980    0.913380   6.4589   83.61 -0.2203 -0.0024  0.2178  1241.2329  0.136460 -380.945594 -380.936386 -380.935442 -380.980582  32.618 -1787.323845 -1796.655531 -1806.138447 -1673.035003
26626    gdb_26627                 Cc1c(occ1C#C)C       3.27602    1.251750    0.915970   1.0018   85.24 -0.2118 -0.0021  0.2098  1249.4700  0.133961 -384.705827 -384.696553 -384.695609 -384.740045  33.612 -1797.743004 -1807.033902 -1816.516818 -1683.331171
26627    gdb_26628                 Cc1c(occ1C#N)C       3.26838    1.257760    0.918600   4.4549   79.05 -0.2367 -0.0252  0.2115  1221.8377  0.123910 -400.812213 -400.803351 -400.802407 -400.846249  31.296 -1715.897005 -1724.557257 -1733.447177 -1607.748339
26628    gdb_26629            Cc1c(c(c[nH]1)C#C)N       3.31219    1.262080    0.920880   2.4259   87.23 -0.1820  0.0192  0.2011  1237.6052  0.135670 -380.881897 -380.872532 -380.871588 -380.915607  34.879 -1747.353404 -1756.586571 -1766.069487 -1632.262606
26629    gdb_26630            Cc1c(c(c[nH]1)C#N)N       3.30984    1.268430    0.923890   5.9650   80.70 -0.1984 -0.0014  0.1970  1209.3780  0.125753 -396.990511 -396.981594 -396.980649 -397.024068  32.431 -1666.905495 -1675.530606 -1684.419899 -1558.096062
26630    gdb_26631               Cc1c(c(co1)C#C)N       3.38581    1.261700    0.925680   1.4924   82.46 -0.1942 -0.0027  0.1915  1218.4296  0.123123 -400.750533 -400.741420 -400.740476 -400.784314  33.425 -1677.192250 -1685.694997 -1694.584917 -1568.883569
26631    gdb_26632               Cc1c(c(co1)C#N)N       3.38265    1.266950    0.928090   4.1997   76.28 -0.2113 -0.0250  0.1863  1191.2613  0.112947 -416.856690 -416.847928 -416.846984 -416.890510  31.208 -1595.202552 -1603.036374 -1611.333298 -1493.295717
26632    gdb_26633              Cc1c(c[nH]c1N)C#C       3.24883    1.255780    0.915230   2.2071   85.54 -0.1971  0.0204  0.2174  1237.3172  0.135392 -380.882163 -380.872564 -380.871620 -380.917761  34.728 -1747.520321 -1756.606651 -1766.089568 -1633.614260
26633    gdb_26634              Cc1c(c[nH]c1N)C#N       3.24334    1.262450    0.918320   5.9079   79.16 -0.2223 -0.0014  0.2209  1208.9619  0.125507 -396.991012 -396.981885 -396.980941 -397.026410  32.244 -1667.219877 -1675.713211 -1684.603131 -1559.565688
26634    gdb_26635                 Cc1c(coc1N)C#C       3.29724    1.260850    0.921780   1.1924   81.15 -0.2134 -0.0026  0.2108  1217.3048  0.122861 -400.751870 -400.742633 -400.741688 -400.786807  33.334 -1678.031230 -1686.456165 -1695.345458 -1570.447949
26635    gdb_26636                 Cc1c(coc1N)C#N       3.28553    1.275500    0.925180   5.2297   75.77 -0.2084 -0.0207  0.1877  1186.0730  0.112973 -416.858208 -416.849512 -416.848568 -416.891765  31.207 -1596.155110 -1604.030348 -1612.327272 -1494.083241
26636    gdb_26637            Cc1c(c(c[nH]1)C#C)O       3.36578    1.271470    0.928200   2.1213   83.47 -0.1908  0.0125  0.2033  1214.0264  0.123192 -400.761391 -400.752287 -400.751343 -400.794945  33.841 -1684.005743 -1692.514137 -1701.404057 -1575.554617
26637    gdb_26638            Cc1c(c(c[nH]1)C#N)O       3.36013    1.274870    0.929580   5.4555   76.89 -0.2096 -0.0085  0.2011  1187.9393  0.113276 -416.868737 -416.860072 -416.859128 -416.902135  31.367 -1602.762152 -1610.656843 -1618.953767 -1500.590510
26638    gdb_26639              Cc1c(c[nH]c1O)C#C       3.25944    1.266140    0.917100   1.9186   81.42 -0.1858  0.0180  0.2038  1211.1579  0.122702 -400.759747 -400.750388 -400.749444 -400.794042  34.169 -1682.974118 -1691.322498 -1700.212418 -1574.987977
26639    gdb_26640              Cc1c(c[nH]c1O)C#N       3.25444    1.272840    0.920210   5.5947   75.23 -0.2080 -0.0042  0.2039  1182.9867  0.112859 -416.868259 -416.859384 -416.858440 -416.902419  31.622 -1602.462203 -1610.225117 -1618.522041 -1500.768722
26640    gdb_26641                 C#Cc1coc(c1N)N       3.41329    1.269380    0.930870   1.3949   78.47 -0.1931 -0.0014  0.1917  1187.0586  0.112646 -416.797700 -416.789063 -416.788119 -416.830526  32.874 -1558.185796 -1566.098057 -1574.394981 -1455.655218
26641    gdb_26642             c1c(c(c(o1)N)N)C#N       3.40736    1.274950    0.933410   4.8811   72.40 -0.2111 -0.0240  0.1871  1159.7741  0.102517 -432.904148 -432.895922 -432.894977 -432.936783  30.617 -1476.378702 -1483.659689 -1491.362990 -1380.105644
26642    gdb_26643              C#Cc1c[nH]c(c1O)N       3.40107    1.275880    0.932400   1.0607   78.72 -0.1935  0.0141  0.2076  1182.7378  0.112546 -416.805784 -416.796906 -416.795962 -416.838993  33.297 -1563.258578 -1571.019610 -1579.316534 -1460.968336
26643    gdb_26644          c1c(c(c([nH]1)N)O)C#N       3.39392    1.280080    0.934120   4.6822   72.30 -0.2126 -0.0070  0.2056  1156.4645  0.102574 -432.913234 -432.904779 -432.903834 -432.946329  30.846 -1482.080249 -1489.217536 -1496.920837 -1386.095845
26644    gdb_26645              C#Cc1c[nH]c(c1N)O       3.30610    1.278150    0.926280   0.6995   77.71 -0.1857  0.0149  0.2006  1182.0295  0.112914 -416.806262 -416.797595 -416.796651 -416.839108  32.992 -1563.558528 -1571.451963 -1579.748887 -1461.040500
26645    gdb_26646          c1c(c(c([nH]1)O)N)C#N       3.30352    1.284500    0.929430   4.4047   71.58 -0.2078 -0.0073  0.2005  1153.8504  0.103035 -432.914673 -432.906512 -432.905568 -432.947242  30.465 -1482.983235 -1490.305010 -1498.008938 -1386.668761
26646    gdb_26647                 C#Cc1coc(c1N)O       3.42773    1.275080    0.932860   0.7536   74.01 -0.1931 -0.0047  0.1884  1162.3932  0.099720 -436.671924 -436.663288 -436.662344 -436.704870  32.163 -1491.531162 -1498.555498 -1506.259426 -1395.813449
26647    gdb_26648              C#Cc1c[nH]c(c1O)O       3.40469    1.285140    0.932980   0.8793   74.48 -0.1791  0.0119  0.1910  1157.7932  0.099368 -436.681391 -436.672436 -436.671491 -436.714558  33.162 -1497.471790 -1504.295950 -1511.999251 -1401.892757
26648    gdb_26649          c1c(c(c([nH]1)O)O)C#N       3.39772    1.289470    0.934730   4.4361   68.28 -0.1983 -0.0096  0.1886  1131.5944  0.089398 -452.788565 -452.780015 -452.779071 -452.821740  30.649 -1416.120268 -1422.309389 -1429.420321 -1326.923629
26649    gdb_26650             Cc1c(c([nH]c1C)C)C       2.17651    1.528370    0.918320   1.6277   92.82 -0.1780  0.0539  0.2320  1342.1702  0.192361 -367.278418 -367.267463 -367.266519 -367.314491  38.880 -2144.092831 -2156.771651 -2169.219547 -1997.365540
26650    gdb_26651                Cc1c(c(oc1C)C)C       2.14896    1.584210    0.933020   0.5657   88.46 -0.1925  0.0348  0.2273  1312.7512  0.180082 -387.153047 -387.142518 -387.141574 -387.188442  37.377 -2077.692339 -2089.749925 -2101.604825 -1937.277160
26651    gdb_26652             Cc1c(c([nH]c1C)N)C       2.20364    1.532450    0.923820   0.8051   88.25 -0.1795  0.0580  0.2375  1310.3900  0.181388 -383.323602 -383.312660 -383.311716 -383.360237  38.509 -2023.842027 -2035.639824 -2047.494724 -1883.844769
26652    gdb_26653                Cc1c(c(oc1C)N)C       2.18673    1.585180    0.939640   0.6734   84.36 -0.1946  0.0336  0.2283  1280.5539  0.169205 -403.198986 -403.188603 -403.187659 -403.234222  37.017 -1957.915304 -1969.175325 -1980.437229 -1823.777725
26653    gdb_26654             Cc1c(c([nH]c1C)O)C       2.20796    1.548050    0.925680   0.5492   84.35 -0.1669  0.0592  0.2262  1285.1258  0.168642 -403.201734 -403.190966 -403.190021 -403.237537  37.953 -1959.639698 -1970.658129 -1981.919406 -1825.857917
26654    gdb_26655             Cc1c([nH]c(c1N)C)C       2.22456    1.525240    0.924640   1.3796   89.03 -0.1776  0.0539  0.2315  1312.6062  0.181391 -383.321921 -383.310977 -383.310032 -383.358453  38.544 -2022.787184 -2034.583726 -2046.437998 -1882.725293
26655    gdb_26656                Cc1c(oc(c1N)C)C       2.18191    1.596570    0.939550   1.3625   85.28 -0.1777  0.0384  0.2161  1281.8443  0.169260 -403.196811 -403.186419 -403.185475 -403.231973  37.112 -1956.550472 -1967.804846 -1979.066750 -1822.366457
26656    gdb_26657                Cc1c(oc(c1N)N)C       2.22847    1.595010    0.946710   0.9564   81.20 -0.1779  0.0377  0.2156  1248.9257  0.158829 -419.244360 -419.234378 -419.233434 -419.278781  36.500 -1837.783726 -1848.406198 -1859.075106 -1709.512101
26657    gdb_26658             Cc1c([nH]c(c1N)O)C       2.29018    1.533350    0.933600   0.7278   80.49 -0.1659  0.0662  0.2321  1254.1057  0.158857 -419.247805 -419.237702 -419.236758 -419.282563  36.765 -1839.945494 -1850.492038 -1861.160946 -1711.885340
26658    gdb_26659                Cc1c(oc(c1N)O)C       2.22507    1.608220    0.948330   0.3918   76.97 -0.1761  0.0390  0.2151  1225.9129  0.145899 -439.119210 -439.109212 -439.108268 -439.153765  35.835 -1771.521913 -1781.245792 -1791.321704 -1650.071939
26659    gdb_26660             Cc1c([nH]c(c1O)C)C       2.24244    1.535360    0.927200   1.7210   85.47 -0.1698  0.0522  0.2221  1289.9231  0.168429 -403.201269 -403.190236 -403.189291 -403.238208  38.074 -1959.347907 -1970.200047 -1981.461324 -1826.278976
26660    gdb_26661                Cc1c(oc(c1O)C)C       2.20636    1.594350    0.941820   1.8767   81.37 -0.1850  0.0328  0.2177  1260.9309  0.156361 -423.074525 -423.064061 -423.063117 -423.110173  36.386 -1892.085845 -1902.406485 -1913.075393 -1764.944364
26661    gdb_26662             Cc1c([nH]c(c1O)N)C       2.25175    1.547570    0.932360   0.8951   80.70 -0.1716  0.0567  0.2283  1258.3670  0.157817 -419.245317 -419.234516 -419.233572 -419.281953  37.548 -1838.384252 -1848.492794 -1859.161702 -1711.502560
26662    gdb_26663                Cc1c(oc(c1O)N)C       2.22917    1.604870    0.947910   0.6710   77.76 -0.1712  0.0426  0.2139  1228.4203  0.145701 -439.118219 -439.108098 -439.107154 -439.153018  35.992 -1770.900051 -1780.546747 -1790.622659 -1649.603189
26663    gdb_26664             Cc1c([nH]c(c1O)O)C       2.27823    1.548040    0.934510   1.2126   76.68 -0.1662  0.0602  0.2264  1233.9109  0.145546 -439.122063 -439.111819 -439.110875 -439.156992  36.613 -1773.312196 -1782.881708 -1792.957620 -1652.096910
26664    gdb_26665             Cc1c(c([nH]c1N)C)N       2.25083    1.529650    0.930120   1.4591   84.44 -0.1799  0.0580  0.2379  1280.9918  0.170655 -399.366863 -399.356114 -399.355170 -399.402967  38.094 -1902.384522 -1913.414248 -1924.676152 -1768.431431
26665    gdb_26666                Cc1c(c(oc1N)C)N       2.20670    1.613480    0.945780   0.6854   81.87 -0.1613  0.0538  0.2150  1248.2104  0.158460 -419.242635 -419.232423 -419.231479 -419.277366  36.863 -1836.701273 -1847.179418 -1857.848326 -1708.624176
26666    gdb_26667             Cc1c(c([nH]c1O)C)N       2.24900    1.555840    0.932180   1.1230   80.99 -0.1575  0.0599  0.2174  1254.5347  0.157859 -419.245212 -419.234617 -419.233673 -419.280307  37.764 -1838.318363 -1848.556173 -1859.225081 -1710.469680
26667    gdb_26668           Cc1c(c(c([nH]1)C)N)N       2.24597    1.546240    0.931710   2.0239   85.87 -0.1603  0.0518  0.2120  1280.7991  0.170687 -399.366296 -399.355568 -399.354624 -399.401812  38.355 -1902.028725 -1913.071628 -1924.333532 -1767.706658
26668    gdb_26669              Cc1c(c(c(o1)C)N)N       2.20076    1.617920    0.946740   0.9462   81.95 -0.1740  0.0433  0.2174  1250.3580  0.158657 -419.241352 -419.231201 -419.230256 -419.276147  36.620 -1835.896179 -1846.412602 -1857.080883 -1707.859242
26669    gdb_26670              Cc1c(c(c(o1)N)N)N       2.24844    1.615700    0.953810   0.3812   77.88 -0.1746  0.0427  0.2172  1217.7232  0.148196 -435.288733 -435.278963 -435.278018 -435.322795  36.044 -1717.024011 -1726.890335 -1736.965620 -1594.904485
26670    gdb_26671           Cc1c(c(c([nH]1)O)N)N       2.33010    1.542770    0.939800   1.5951   77.03 -0.1563  0.0643  0.2206  1223.6625  0.147875 -435.291222 -435.281182 -435.280238 -435.325550  36.686 -1718.585881 -1728.282778 -1738.358690 -1596.633272
26671    gdb_26672              Cc1c(c(c(o1)O)N)N       2.22079    1.642020    0.954870   0.9074   73.29 -0.1675  0.0492  0.2167  1195.2860  0.135264 -455.164564 -455.154684 -455.153740 -455.199003  35.490 -1651.377785 -1660.286530 -1669.769446 -1536.232393
26672    gdb_26673           Cc1c(c(c([nH]1)C)O)N       2.24578    1.560060    0.935910   3.0502   81.67 -0.1687  0.0465  0.2152  1258.3621  0.158608 -419.246993 -419.236735 -419.235791 -419.281894  36.964 -1839.435957 -1849.885237 -1860.554145 -1711.465537
26673    gdb_26674           Cc1c(c(c([nH]1)N)O)N       2.25189    1.573740    0.941030   2.1454   76.92 -0.1707  0.0506  0.2213  1226.8611  0.147999 -435.291192 -435.281179 -435.280234 -435.325693  36.437 -1718.567056 -1728.280895 -1738.356180 -1596.723006
26674    gdb_26675              Cc1c(c(c(o1)N)O)N       2.24874    1.626690    0.954720   1.3123   74.29 -0.1638  0.0499  0.2138  1197.2429  0.135118 -455.162710 -455.152840 -455.151896 -455.197168  35.567 -1650.214383 -1659.129403 -1668.612319 -1535.080914
26675    gdb_26676           Cc1c(c(c([nH]1)O)O)N       2.26324    1.583270    0.941720   2.1752   73.02 -0.1578  0.0546  0.2123  1202.5984  0.134870 -455.166954 -455.156852 -455.155908 -455.201495  36.227 -1652.877531 -1661.646970 -1671.129886 -1537.796146
26676    gdb_26677             Cc1c(c([nH]c1N)O)C       2.23791    1.550990    0.931200   0.5708   79.71 -0.1680  0.0587  0.2267  1253.3988  0.157831 -419.246348 -419.235746 -419.234801 -419.281968  37.578 -1839.031214 -1849.264630 -1859.932911 -1711.511972
26677    gdb_26678             Cc1c(c([nH]c1N)O)N       2.32171    1.536030    0.939020   1.7631   75.87 -0.1669  0.0673  0.2342  1222.5740  0.147962 -435.292485 -435.282546 -435.281602 -435.326866  36.450 -1719.378425 -1729.138700 -1739.214612 -1597.459074
26678    gdb_26679             Cc1c(c([nH]c1N)O)O       2.30925    1.550830    0.939980   1.5284   72.17 -0.1673  0.0592  0.2265  1202.5050  0.134712 -455.166756 -455.156703 -455.155759 -455.201251  36.255 -1652.753284 -1661.553471 -1671.036387 -1537.643034
26679    gdb_26680                Cc1c(c(oc1N)N)C       2.22428    1.587630    0.946320   1.5154   80.39 -0.1927  0.0345  0.2272  1248.1527  0.158236 -419.244896 -419.234607 -419.233663 -419.280081  36.734 -1838.120071 -1848.549898 -1859.218806 -1710.327863
26680    gdb_26681                Cc1c(c(oc1N)N)N       2.26336    1.603550    0.953180   2.0558   77.63 -0.1672  0.0481  0.2152  1215.7943  0.147801 -435.290495 -435.280484 -435.279540 -435.325941  36.302 -1718.129682 -1727.844776 -1737.920688 -1596.878628
26681    gdb_26682                Cc1c(c(oc1N)N)O       2.27188    1.604500    0.954520   0.3562   73.75 -0.1722  0.0416  0.2138  1196.3807  0.134871 -455.164484 -455.154582 -455.153638 -455.198862  35.645 -1651.327584 -1660.222524 -1669.705440 -1536.143915
26682    gdb_26683                Cc1c(c(oc1N)O)C       2.22245    1.605680    0.947880   1.6774   76.38 -0.1817  0.0437  0.2254  1224.1424  0.145837 -439.123540 -439.113537 -439.112592 -439.158079  35.914 -1774.239027 -1783.959769 -1794.035053 -1652.779012
26683    gdb_26684                Cc1c(c(oc1N)O)N       2.26578    1.608790    0.954970   0.7649   72.93 -0.1767  0.0382  0.2148  1193.8996  0.135018 -455.165258 -455.155447 -455.154503 -455.199464  35.517 -1651.813276 -1660.765319 -1670.248235 -1536.521675
26684    gdb_26685                Cc1c(c(oc1N)O)O       2.28477    1.612240    0.957750   2.2593   69.03 -0.1851  0.0339  0.2190  1172.8407  0.122534 -475.042110 -475.032564 -475.031620 -475.076096  34.540 -1586.807736 -1595.037517 -1603.927437 -1478.115647
26685    gdb_26686             Cc1c(c([nH]c1N)C)O       2.27223    1.538850    0.932700   1.8169   81.06 -0.1708  0.0554  0.2263  1258.3068  0.157668 -419.246273 -419.235428 -419.234484 -419.282786  37.643 -1838.984150 -1849.065083 -1859.733991 -1712.025275
26686    gdb_26687                Cc1c(c(oc1N)C)O       2.24806    1.594620    0.948640   0.9966   77.34 -0.1866  0.0316  0.2182  1228.7391  0.145396 -439.120968 -439.110593 -439.109649 -439.156912  36.054 -1772.625074 -1782.112382 -1792.188294 -1652.046709
26687    gdb_26688             Cc1c(c([nH]c1O)C)O       2.27513    1.553480    0.934480   1.7874   76.96 -0.1633  0.0503  0.2136  1233.6106  0.144995 -439.123718 -439.113067 -439.112123 -439.159255  37.060 -1774.350723 -1783.664840 -1793.740752 -1653.516963
26688    gdb_26689           Cc1c(c(c([nH]1)O)N)O       2.27241    1.581700    0.942840   2.9240   73.03 -0.1612  0.0453  0.2065  1202.0552  0.135181 -455.168579 -455.158720 -455.157776 -455.202658  35.993 -1653.897233 -1662.819156 -1672.302072 -1538.525939
26689    gdb_26690           Cc1c(c(c([nH]1)C)O)O       2.28303    1.551710    0.937210   2.3607   77.69 -0.1739  0.0467  0.2205  1238.0367  0.145556 -439.122593 -439.112315 -439.111371 -439.157454  36.589 -1773.644776 -1783.192953 -1793.268865 -1652.386819
26690    gdb_26691           Cc1c(c(c([nH]1)N)O)O       2.30376    1.562910    0.942290   1.6941   73.70 -0.1647  0.0505  0.2152  1205.5210  0.134945 -455.166060 -455.156039 -455.155095 -455.200415  36.127 -1652.316538 -1661.136805 -1670.619721 -1537.118436
26691    gdb_26692              Cc1c(c(c(o1)N)O)O       2.30704    1.611380    0.959290   1.9525   69.80 -0.1873  0.0329  0.2203  1175.4841  0.123100 -475.044136 -475.034776 -475.033832 -475.077778  34.230 -1588.079069 -1596.425567 -1605.315487 -1479.171117
26692    gdb_26693           Cc1c(c(c([nH]1)O)O)O       2.32062    1.566210    0.943580   1.4942   69.03 -0.1659  0.0470  0.2130  1182.2613  0.122415 -475.043658 -475.033876 -475.032931 -475.077664  35.301 -1587.779120 -1595.860809 -1604.750101 -1479.099581
26693    gdb_26694             Cc1c(c([nH]c1O)N)O       2.28575    1.565840    0.939390   1.7464   72.19 -0.1632  0.0477  0.2109  1202.2752  0.134273 -455.167423 -455.156936 -455.155992 -455.202848  36.638 -1653.171833 -1661.699680 -1671.182596 -1538.645165
26694    gdb_26695             Cc1c(c([nH]c1O)O)C       2.24600    1.557450    0.932740   1.2116   75.67 -0.1669  0.0553  0.2223  1229.9201  0.144839 -439.122802 -439.112198 -439.111253 -439.158447  36.994 -1773.775925 -1783.119534 -1793.194819 -1653.009936
26695    gdb_26696             Cc1c(c([nH]c1O)O)N       2.28677    1.565670    0.939450   0.3979   72.39 -0.1583  0.0553  0.2135  1198.9083  0.134655 -455.165414 -455.155364 -455.154420 -455.199694  36.364 -1651.911167 -1660.713236 -1670.196152 -1536.666002
26696    gdb_26697             Cc1c(c([nH]c1O)O)O       2.30226    1.568550    0.940730   1.6502   67.90 -0.1573  0.0510  0.2083  1178.6741  0.121754 -475.042912 -475.032753 -475.031809 -475.077623  35.825 -1587.310998 -1595.156116 -1604.046036 -1479.073854
26697    gdb_26698                Cc1c(c(oc1O)N)N       2.26665    1.615430    0.955100   1.6922   73.16 -0.1707  0.0521  0.2228  1192.6843  0.135468 -455.169563 -455.159942 -455.158998 -455.203459  35.365 -1654.514702 -1663.585972 -1673.068888 -1539.028573
26698    gdb_26699                Cc1c(c(oc1O)N)O       2.25295    1.630990    0.956660   1.4191   69.27 -0.1789  0.0472  0.2261  1173.1287  0.122323 -475.042862 -475.033157 -475.032213 -475.077038  34.858 -1587.279623 -1595.409630 -1604.299550 -1478.706761
26699    gdb_26700                Cc1c(c(oc1O)O)C       2.23386    1.612960    0.950590   0.8968   72.23 -0.1820  0.0440  0.2260  1200.4730  0.133011 -458.999574 -458.989636 -458.988691 -459.034156  35.091 -1708.720185 -1717.593162 -1727.075450 -1594.024717
26700    gdb_26701                Cc1c(c(oc1O)O)N       2.26247    1.627820    0.956400   0.7302   68.64 -0.1703  0.0512  0.2214  1170.1116  0.122430 -475.042826 -475.033094 -475.032150 -475.077197  34.703 -1587.257033 -1595.370096 -1604.260016 -1478.806535
26701    gdb_26702              c1(c(c(oc1N)N)N)N       2.29914    1.612810    0.960890   1.1152   73.81 -0.1748  0.0423  0.2172  1185.1544  0.137690 -451.336102 -451.326692 -451.325748 -451.369499  35.492 -1598.144314 -1607.347361 -1616.830277 -1481.984868
26702    gdb_26703              c1(c(c(oc1N)O)N)N       2.27199    1.638120    0.961410   1.4861   69.46 -0.1666  0.0528  0.2194  1162.8450  0.124608 -471.211891 -471.202341 -471.201396 -471.245723  35.078 -1532.471732 -1540.698375 -1549.587667 -1423.322816
26703    gdb_26704              c1(c(c(oc1N)N)O)N       2.30235    1.621240    0.961610   0.9803   70.32 -0.1649  0.0494  0.2143  1164.8740  0.124685 -471.210351 -471.200919 -471.199975 -471.243915  34.979 -1531.505368 -1539.806057 -1548.695977 -1422.188280
26704    gdb_26705           c1(c(c([nH]c1O)N)O)N       2.28016    1.594740    0.947960   2.4263   68.31 -0.1629  0.0449  0.2078  1170.7568  0.124647 -471.212353 -471.202808 -471.201863 -471.245893  35.456 -1532.761641 -1540.991422 -1549.880714 -1423.429493
26705    gdb_26706           c1(c(c([nH]c1N)N)O)O       2.31306    1.575200    0.947220   1.0900   68.99 -0.1652  0.0517  0.2169  1174.3922  0.124233 -471.209865 -471.200043 -471.199099 -471.243909  35.697 -1531.200399 -1539.256359 -1548.146279 -1422.184515
26706    gdb_26707              c1(c(c(oc1N)N)O)O       2.33579    1.623220    0.965100   1.5237   66.23 -0.1696  0.0427  0.2123  1142.8012  0.112102 -491.087923 -491.078578 -491.077634 -491.121521  34.094 -1466.951635 -1474.418364 -1482.715288 -1364.393446
26707    gdb_26708           c1(c(c([nH]c1N)O)O)O       2.32860    1.579110    0.948680   1.4237   64.39 -0.1673  0.0450  0.2123  1151.1478  0.111751 -491.087388 -491.077870 -491.076926 -491.120967  34.831 -1466.615917 -1473.974088 -1482.271012 -1364.045806
26708    gdb_26709           c1(c(c([nH]c1O)O)N)N       2.39879    1.537500    0.946340   2.2671   67.77 -0.1553  0.0572  0.2126  1169.0877  0.125021 -471.213606 -471.204235 -471.203291 -471.246948  35.030 -1533.547910 -1541.886877 -1550.776797 -1424.091515
26709    gdb_26710           c1(c(c([nH]c1O)O)O)N       2.34463    1.573250    0.948310   1.0856   64.82 -0.1607  0.0504  0.2111  1147.9040  0.111538 -491.085867 -491.076345 -491.075400 -491.119490  34.899 -1465.661476 -1473.017137 -1481.313433 -1363.118975
26710    gdb_26711              c1(c(c(oc1O)O)N)N       2.28991    1.640880    0.964130   0.1922   65.29 -0.1716  0.0462  0.2178  1139.3517  0.111971 -491.085681 -491.076350 -491.075406 -491.119321  34.063 -1465.544759 -1473.020274 -1481.317198 -1363.012926
26711    gdb_26712           c1(c(c([nH]c1O)O)O)O       2.36414    1.572090    0.948320   0.9365   60.13 -0.1576  0.0461  0.2037  1128.7059  0.098452 -510.962266 -510.952516 -510.951572 -510.996277  34.612 -1400.371675 -1406.695710 -1414.399638 -1304.810212
26712    gdb_26713              Cc1c([nH]cc1C=O)C       3.16030    1.200900    0.879730   4.9764   83.78 -0.2123 -0.0262  0.1861  1295.5828  0.147264 -402.016204 -402.006909 -402.005964 -402.050575  33.239 -1843.560574 -1853.726219 -1863.801504 -1722.251161
26713    gdb_26714                 Cc1c(occ1C=O)C       3.17827    1.209360    0.885660   3.7161   78.74 -0.2281 -0.0456  0.1825  1275.2513  0.134580 -421.882728 -421.873674 -421.872730 -421.916771  32.027 -1772.074121 -1781.502444 -1790.985360 -1657.296450
26714    gdb_26715            Cc1c(c(c[nH]1)C=O)N       3.27509    1.202480    0.885440   4.9362   81.03 -0.1901 -0.0240  0.1661  1267.2678  0.136094 -418.060545 -418.051228 -418.050284 -418.094926  33.255 -1722.780779 -1732.043439 -1741.526355 -1607.855016
26715    gdb_26716               Cc1c(c(co1)C=O)N       3.29088    1.211090    0.891500   4.2129   75.89 -0.2076 -0.0444  0.1632  1247.2729  0.123668 -437.926710 -437.917796 -437.916852 -437.960483  31.826 -1651.069050 -1659.696044 -1668.585964 -1542.499326
26716    gdb_26717              Cc1c(c[nH]c1N)C=O       3.18798    1.206830    0.884360   4.8004   79.29 -0.2145 -0.0262  0.1883  1262.3522  0.136317 -418.061711 -418.052518 -418.051574 -418.095960  32.885 -1723.512454 -1732.852926 -1742.335842 -1608.503860
26717    gdb_26718                 Cc1c(coc1N)C=O       3.21210    1.216380    0.891380   3.6522   74.72 -0.2305 -0.0454  0.1852  1241.6725  0.123457 -437.929201 -437.920195 -437.919251 -437.963461  31.781 -1652.632175 -1661.201438 -1670.091358 -1544.368047
26718    gdb_26719            Cc1c(c(c[nH]1)C=O)O       3.32502    1.203980    0.888830   6.1972   76.65 -0.2044 -0.0236  0.1808  1247.8575  0.123629 -437.937837 -437.928769 -437.927825 -437.972163  32.216 -1658.051343 -1666.581700 -1675.471620 -1549.828631
26719    gdb_26720              Cc1c(c[nH]c1O)C=O       3.18843    1.216520    0.885390   4.5249   75.43 -0.1999 -0.0286  0.1713  1236.3344  0.123554 -437.939116 -437.930072 -437.929128 -437.973150  32.265 -1658.853927 -1667.399345 -1676.289265 -1550.447982
26720    gdb_26721             c1c(c(c(o1)N)N)C=O       3.33272    1.218270    0.897680   4.1092   71.97 -0.2071 -0.0437  0.1633  1212.9045  0.113211 -453.974823 -453.966352 -453.965408 -454.007766  31.231 -1532.656220 -1540.672019 -1548.968943 -1429.943036
26721    gdb_26722          c1c(c(c([nH]1)N)O)C=O       3.34723    1.209000    0.892400   3.4833   72.56 -0.2056 -0.0312  0.1744  1214.8847  0.112817 -453.983438 -453.974580 -453.973635 -454.017154  31.730 -1538.062210 -1545.835164 -1554.131460 -1435.834091
26722    gdb_26723             c1c(c(c(o1)N)O)C=O       3.39608    1.218950    0.901380   4.8209   67.71 -0.2210 -0.0452  0.1758  1192.7901  0.101001 -473.852486 -473.844350 -473.843406 -473.885202  29.880 -1468.159589 -1475.497052 -1483.200980 -1372.041526
26723    gdb_26724          c1c(c(c([nH]1)O)N)C=O       3.31226    1.213110    0.891360   4.6117   72.51 -0.1926 -0.0268  0.1658  1209.4257  0.112910 -453.981573 -453.972901 -453.971956 -454.014671  31.855 -1536.891905 -1544.781576 -1553.077872 -1434.275986
26724    gdb_26725             c1c(c(c(o1)O)N)C=O       3.33270    1.224360    0.898880   3.5705   67.63 -0.2065 -0.0478  0.1587  1188.4571  0.100296 -473.848523 -473.840058 -473.839114 -473.881594  30.507 -1465.672771 -1472.803784 -1480.507712 -1369.777473
26725    gdb_26726          c1c(c(c([nH]1)O)O)C=O       3.36550    1.214120    0.894690   5.8409   68.17 -0.2056 -0.0272  0.1783  1189.9420  0.100530 -473.857738 -473.849378 -473.848434 -473.890528  30.747 -1471.455267 -1478.652167 -1486.356095 -1375.383639
26726    gdb_26727                 Cc1ccn(c1C)C=O       3.22692    1.262130    0.917610   3.0127   83.69 -0.2152 -0.0321  0.1830  1252.8471  0.147371 -402.019665 -402.010699 -402.009755 -402.053476  32.607 -1845.732382 -1856.104479 -1866.180391 -1724.071565
26727    gdb_26728               Cc1c(n(cn1)C=O)C       3.25866    1.277780    0.928450   3.4551   78.75 -0.2306 -0.0478  0.1828  1226.2442  0.135917 -418.078438 -418.069656 -418.068712 -418.111996  31.441 -1734.008797 -1743.607175 -1753.090091 -1618.566594
26728    gdb_26729                 Cc1c(ccn1C=O)N       3.24783    1.275490    0.922130   3.7846   81.23 -0.1922 -0.0273  0.1649  1217.9586  0.136478 -418.065039 -418.056199 -418.055255 -418.098493  32.486 -1725.600804 -1735.162786 -1744.645702 -1610.093340
26729    gdb_26730                 Cc1ccn(c1N)C=O       3.31939    1.267300    0.926350   3.9771   79.71 -0.2080 -0.0261  0.1819  1224.0275  0.136284 -418.065809 -418.056845 -418.055901 -418.099620  32.429 -1726.083986 -1735.568157 -1745.051073 -1610.800543
26730    gdb_26731               Cc1c(n(cn1)C=O)N       3.35155    1.281470    0.936580   4.1175   74.69 -0.2251 -0.0421  0.1830  1198.2192  0.124738 -434.123945 -434.115086 -434.114142 -434.157856  31.284 -1613.960678 -1622.621557 -1631.511477 -1505.117360
26731    gdb_26732                 Cc1c(ncn1C=O)N       3.27980    1.292540    0.933760   3.5996   76.39 -0.2007 -0.0442  0.1565  1191.3013  0.125098 -434.127088 -434.118441 -434.117497 -434.160352  31.248 -1615.932939 -1624.726850 -1633.616770 -1506.683622
26732    gdb_26733                 Cc1c(ccn1C=O)O       3.26825    1.278590    0.924350   2.7060   76.31 -0.2034 -0.0328  0.1706  1193.4457  0.123931 -437.942992 -437.934356 -437.933411 -437.976158  31.521 -1661.286152 -1670.087593 -1678.976886 -1552.335529
26733    gdb_26734                 Cc1ccn(c1O)C=O       3.41022    1.269060    0.930220   4.0088   75.68 -0.2016 -0.0263  0.1754  1203.3933  0.123462 -437.943444 -437.934528 -437.933584 -437.977580  31.723 -1661.569786 -1670.195525 -1679.085445 -1553.227847
26734    gdb_26735               Cc1c(n(cn1)C=O)O       3.44724    1.282540    0.940220   3.8680   71.00 -0.2175 -0.0433  0.1741  1177.7054  0.112023 -454.000390 -453.991698 -453.990753 -454.034064  30.511 -1548.699742 -1556.576863 -1564.873159 -1446.445268
26735    gdb_26736                 Cc1c(ncn1C=O)O       3.29891    1.297150    0.936510   2.0107   71.52 -0.2148 -0.0506  0.1642  1166.6350  0.112881 -454.007717 -453.999453 -453.998508 -454.040553  29.950 -1553.297501 -1561.443195 -1569.739491 -1450.517174
26736    gdb_26737               c1cn(c(c1N)N)C=O       3.33375    1.279750    0.930460   4.7810   76.88 -0.1935 -0.0215  0.1720  1189.8653  0.125680 -434.110906 -434.102304 -434.101360 -434.143816  32.201 -1605.778588 -1614.600737 -1623.490657 -1496.307133
26737    gdb_26738               c1nc(c(n1C=O)N)N       3.36618    1.295740    0.941340   4.5196   71.96 -0.2017 -0.0383  0.1634  1163.8751  0.114278 -450.172317 -450.163878 -450.162934 -450.205183  30.966 -1495.710372 -1503.745625 -1512.042549 -1392.588681
26738    gdb_26739               c1cn(c(c1O)N)C=O       3.35005    1.282200    0.931900   3.7975   71.90 -0.2051 -0.0271  0.1780  1166.4504  0.112921 -453.988036 -453.979376 -453.978432 -454.021586  31.243 -1540.947496 -1548.844697 -1557.141621 -1438.615211
26739    gdb_26740               c1cn(c(c1N)O)C=O       3.39653    1.280590    0.933730   3.4877   73.28 -0.1939 -0.0275  0.1664  1169.9942  0.113071 -453.986851 -453.978451 -453.977506 -454.019618  31.175 -1540.203898 -1548.264251 -1556.560547 -1437.380273
26740    gdb_26741               c1nc(c(n1C=O)O)N       3.49929    1.292190    0.948440   3.0944   66.84 -0.2172 -0.0446  0.1726  1142.0490  0.102045 -470.048927 -470.040835 -470.039890 -470.081600  29.435 -1430.552975 -1437.917421 -1445.620721 -1334.047738
26741    gdb_26742               c1nc(c(n1C=O)N)O       3.38284    1.299810    0.943760   2.8314   67.04 -0.2170 -0.0452  0.1718  1139.8253  0.102005 -470.052456 -470.044261 -470.043317 -470.085305  29.614 -1432.767454 -1440.067267 -1447.771195 -1336.372659
26742    gdb_26743               c1cn(c(c1O)O)C=O       3.45210    1.282900    0.936740   3.7005   67.86 -0.1971 -0.0295  0.1676  1144.8640  0.100290 -473.863430 -473.855100 -473.854156 -473.896220  30.456 -1475.027048 -1482.242774 -1489.946702 -1378.955420
26743    gdb_26744               c1nc(c(n1C=O)O)O       3.48506    1.300800    0.947240   2.6416   63.50 -0.2028 -0.0475  0.1553  1118.7362  0.088748 -489.926105 -489.917788 -489.916844 -489.959109  29.362 -1365.752003 -1372.086707 -1379.197639 -1276.192036
26744    gdb_26745                Cc1cc2n(c1C)CC2       3.00340    1.450770    1.004010   1.8157   89.79 -0.1831  0.0557  0.2387  1217.5996  0.171294 -366.028878 -366.019731 -366.018786 -366.063441  33.110 -1987.846856 -1999.883106 -2011.144382 -1853.542987
26745    gdb_26746              Cc1c(n2c(n1)CC2)C       2.99667    1.494050    1.022940   3.4972   85.10 -0.1980  0.0473  0.2453  1186.1800  0.159933 -382.090785 -382.081816 -382.080871 -382.125579  31.947 -1878.089884 -1889.348650 -1900.016931 -1750.308344
26746    gdb_26747                Cc1c(cc2n1CC2)N       3.04832    1.466830    1.015740   1.1927   86.19 -0.1676  0.0508  0.2183  1179.6178  0.160497 -382.072558 -382.063590 -382.062646 -382.106602  32.873 -1866.652277 -1877.911671 -1888.580579 -1738.400105
26747    gdb_26748                Cc1cc2n(c1N)CC2       3.08776    1.451610    1.011860   1.0256   85.83 -0.1790  0.0607  0.2397  1188.9238  0.160369 -382.072723 -382.063587 -382.062643 -382.107934  32.830 -1866.755816 -1877.909789 -1888.578697 -1739.235947
26748    gdb_26749                Cc1c(cc2n1CC2)O       3.05973    1.474010    1.019040   1.8013   81.84 -0.1740  0.0466  0.2206  1155.1966  0.147997 -401.951642 -401.942921 -401.941977 -401.985107  31.994 -1803.047338 -1813.573174 -1823.649086 -1681.169402
26749    gdb_26750                Cc1cc2n(c1O)CC2       3.14356    1.462280    1.022590   0.6647   81.84 -0.1720  0.0547  0.2267  1161.4063  0.148037 -401.950278 -401.941593 -401.940649 -401.983745  31.904 -1802.191415 -1812.739842 -1822.815754 -1680.314735
26750    gdb_26751              Cc1c(n2c(n1)CC2)O       3.12319    1.510120    1.042950   2.3079   77.31 -0.1875  0.0434  0.2309  1128.7905  0.136537 -418.010632 -418.002124 -418.001180 -418.044050  30.772 -1691.459922 -1701.230237 -1710.713153 -1575.929868
26751    gdb_26752                Cc1c(nc2n1CC2)O       3.04224    1.526670    1.040740   2.9083   77.27 -0.1849  0.0342  0.2191  1123.0825  0.137138 -418.019685 -418.011416 -418.010472 -418.052699  30.384 -1697.140761 -1707.061051 -1716.543967 -1581.357193
26752    gdb_26753              c1c2n(c(c1O)N)CC2       3.12791    1.479280    1.027550   0.9690   77.71 -0.1706  0.0498  0.2205  1126.1238  0.137109 -417.994702 -417.985985 -417.985041 -418.028835  31.647 -1681.463704 -1691.102870 -1700.585786 -1566.382318
26753    gdb_26754              c1c2n(c(c1N)O)CC2       3.17236    1.475360    1.034420   1.4672   78.35 -0.1681  0.0434  0.2116  1124.2790  0.137443 -417.993185 -417.984911 -417.983967 -418.025719  31.431 -1680.511773 -1690.428925 -1699.911841 -1564.427000
26754    gdb_26755                C1Cn2c1nc(c2O)N       3.24844    1.506710    1.053490   1.4627   73.18 -0.1867  0.0430  0.2297  1094.0559  0.126692 -434.059775 -434.051894 -434.050950 -434.092181  29.616 -1573.693426 -1582.968009 -1591.857929 -1463.905706
26755    gdb_26756                C1Cn2c1nc(c2N)O       3.10901    1.528760    1.047420   1.9492   73.01 -0.1859  0.0382  0.2241  1095.5036  0.126263 -434.062252 -434.054055 -434.053111 -434.095342  30.061 -1575.247765 -1584.324056 -1593.213976 -1465.889262
26756    gdb_26757              OC1=C(O)N2CCC2=C1       3.20155    1.479810    1.038640   3.2363   73.66 -0.1795  0.0361  0.2156  1099.3124  0.125203 -437.870813 -437.862948 -437.862004 -437.902935  30.154 -1615.993180 -1625.278430 -1634.168350 -1506.387438
26757    gdb_26758                C1Cn2c1nc(c2O)O       3.16361    1.544630    1.061650   1.5659   69.38 -0.1767  0.0282  0.2049  1065.4307  0.113481 -453.937193 -453.929205 -453.928260 -453.969587  29.463 -1509.043056 -1517.361943 -1525.658239 -1405.985370
26758    gdb_26759              Cc1cc([nH]c1C)C#C       3.51789    1.081260    0.835640   1.8856   94.62 -0.1897  0.0040  0.1938  1372.4289  0.146284 -364.837602 -364.827929 -364.826984 -364.872811  35.032 -1868.162064 -1878.091139 -1888.166423 -1747.634528
26759    gdb_26760              Cc1cc([nH]c1C)C#N       3.53214    1.083100    0.837550   5.1305   87.29 -0.2172 -0.0178  0.1994  1341.6623  0.136336 -380.943925 -380.934714 -380.933770 -380.978746  32.604 -1786.276532 -1795.606336 -1805.089252 -1671.882896
26760    gdb_26761                 Cc1cc(oc1C)C#C       3.52625    1.111120    0.853850   1.4635   90.48 -0.2035 -0.0138  0.1897  1337.0209  0.133832 -384.706509 -384.697258 -384.696313 -384.740699  33.553 -1798.170965 -1807.476296 -1816.958585 -1683.741561
26761    gdb_26762                 Cc1cc(oc1C)C#N       3.52160    1.114610    0.855640   5.4748   83.22 -0.2333 -0.0377  0.1957  1307.3959  0.123721 -400.810400 -400.801539 -400.800595 -400.844516  31.267 -1714.759331 -1723.420211 -1732.310131 -1606.660866
26762    gdb_26763            Cc1c(nc([nH]1)C#C)C       3.50423    1.125340    0.860910   3.6099   89.91 -0.2047 -0.0105  0.1941  1326.3177  0.134938 -380.896683 -380.887364 -380.886420 -380.931114  33.630 -1756.631752 -1765.893785 -1775.376701 -1641.993388
26763    gdb_26764            Cc1c(nc([nH]1)C#N)C       3.50008    1.129110    0.862860   6.0417   82.98 -0.2323 -0.0346  0.1976  1296.7003  0.124735 -397.000414 -396.991469 -396.990524 -397.034853  31.399 -1673.119717 -1681.727258 -1690.616550 -1564.863746
26764    gdb_26765               Cc1c(oc(n1)C#C)C       3.49582    1.158120    0.879420   1.9654   85.69 -0.2213 -0.0305  0.1908  1291.9176  0.122440 -400.766523 -400.757548 -400.756604 -400.800336  32.257 -1687.226119 -1695.815462 -1704.705382 -1578.937518
26765    gdb_26766               Cc1c(oc(n1)C#N)C       3.49119    1.161600    0.881140   5.6450   78.91 -0.2503 -0.0565  0.1938  1263.6007  0.112076 -416.867288 -416.858659 -416.857715 -416.901000  30.185 -1601.852892 -1609.770173 -1618.067097 -1499.878287
26766    gdb_26767            Cc1c(cc([nH]1)C#C)N       3.64560    1.081760    0.840210   1.6895   91.59 -0.1767  0.0052  0.1819  1338.4452  0.135455 -380.881398 -380.871929 -380.870985 -380.915465  34.897 -1747.040277 -1756.208183 -1765.691099 -1632.173499
26767    gdb_26768            Cc1c(cc([nH]1)C#N)N       3.64705    1.085630    0.842400   5.1962   84.46 -0.1988 -0.0164  0.1824  1307.2548  0.125532 -396.987976 -396.978988 -396.978044 -397.021774  32.479 -1665.314760 -1673.895318 -1682.785238 -1556.656556
26768    gdb_26769               Cc1c(cc(o1)C#C)N       3.59094    1.118710    0.858550   2.2158   87.63 -0.1888 -0.0127  0.1761  1302.8364  0.122930 -400.750089 -400.740999 -400.740055 -400.783881  33.390 -1676.913636 -1685.430816 -1694.320736 -1568.611858
26769    gdb_26770               Cc1c(cc(o1)C#N)N       3.59095    1.122260    0.860580   6.0381   80.56 -0.2122 -0.0363  0.1759  1273.0318  0.112828 -416.854140 -416.845466 -416.844521 -416.887772  31.115 -1593.602404 -1601.491447 -1609.787743 -1491.577598
26770    gdb_26771            Cc1c(nc([nH]1)C#C)N       3.60750    1.130240    0.866750   3.1888   87.51 -0.1851 -0.0097  0.1754  1292.0737  0.124309 -396.944465 -396.935412 -396.934468 -396.978025  33.329 -1638.011216 -1646.550986 -1655.440906 -1529.203665
26771    gdb_26772            Cc1c(nc([nH]1)C#N)N       3.60918    1.134200    0.869040   5.9612   80.70 -0.2074 -0.0330  0.1744  1262.0492  0.114179 -413.048482 -413.039865 -413.038921 -413.081815  31.072 -1554.678648 -1562.602832 -1570.899756 -1452.106027
26772    gdb_26773               Cc1c(nc(o1)C#C)N       3.55684    1.168170    0.885330   2.0392   83.40 -0.1985 -0.0301  0.1685  1257.6729  0.111620 -416.813561 -416.804719 -416.803774 -416.847120  32.048 -1568.138716 -1575.922338 -1584.218634 -1466.068102
26773    gdb_26774               Cc1c(nc(o1)C#N)N       3.55771    1.171720    0.887340   5.8936   76.78 -0.2216 -0.0555  0.1661  1229.0935  0.101255 -432.914613 -432.906139 -432.905195 -432.948004  29.995 -1482.945584 -1490.070949 -1497.774877 -1387.146923
26774    gdb_26775              Cc1cc([nH]c1N)C#C       3.64048    1.082060    0.840600   2.4101   91.41 -0.1774  0.0095  0.1869  1340.1983  0.135481 -380.882910 -380.873483 -380.872539 -380.916949  34.826 -1747.989070 -1757.183332 -1766.666248 -1633.104723
26775    gdb_26776              Cc1cc([nH]c1N)C#N       3.65741    1.085180    0.842750   6.0579   84.60 -0.1985 -0.0103  0.1882  1308.6277  0.125541 -396.989977 -396.981023 -396.980079 -397.023751  32.460 -1666.570405 -1675.172299 -1684.062219 -1557.897142
26776    gdb_26777            Cc1c([nH]c(n1)C#C)N       3.60139    1.128020    0.866000   3.6911   86.70 -0.1930 -0.0061  0.1869  1294.1648  0.124058 -396.941094 -396.931961 -396.931016 -396.974942  33.394 -1635.895883 -1644.385452 -1653.274744 -1527.269055
26777    gdb_26778            Cc1c([nH]c(n1)C#N)N       3.61175    1.131840    0.868230   6.7886   80.45 -0.2139 -0.0285  0.1854  1263.8134  0.113872 -413.045440 -413.036724 -413.035780 -413.079092  31.209 -1552.769765 -1560.631826 -1568.928750 -1450.397320
26778    gdb_26779                 Cc1cc(oc1N)C#C       3.66532    1.112750    0.859060   2.3738   88.47 -0.1805 -0.0028  0.1777  1304.6095  0.122844 -400.753931 -400.744731 -400.743787 -400.787937  33.564 -1679.324526 -1687.772679 -1696.662599 -1571.157034
26779    gdb_26780                 Cc1cc(oc1N)C#N       3.67559    1.115820    0.861290   6.3835   81.37 -0.2052 -0.0248  0.1804  1274.2522  0.112826 -416.859114 -416.850364 -416.849420 -416.893136  31.210 -1596.723633 -1604.564986 -1612.861910 -1494.943556
26780    gdb_26781               Cc1c(oc(n1)C#C)N       3.59822    1.163500    0.884930   3.1251   84.30 -0.1957 -0.0217  0.1740  1259.3618  0.111349 -416.812599 -416.803682 -416.802738 -416.846388  32.250 -1567.535052 -1575.271611 -1583.568535 -1465.608765
26781    gdb_26782               Cc1c(oc(n1)C#N)N       3.60391    1.166870    0.887080   6.7833   77.73 -0.2200 -0.0459  0.1740  1230.3947  0.101066 -432.914580 -432.906068 -432.905124 -432.948166  30.148 -1482.924876 -1490.026396 -1497.730324 -1387.248579
26782    gdb_26783            Cc1c(cc([nH]1)C#C)O       3.68359    1.083640    0.841720   0.6338   87.35 -0.1823  0.0006  0.1829  1314.3938  0.122793 -400.760112 -400.750792 -400.749848 -400.794125  34.068 -1683.203159 -1691.576011 -1700.465931 -1575.040060
26783    gdb_26784            Cc1c(cc([nH]1)C#N)O       3.68760    1.086900    0.843890   4.0051   80.26 -0.2076 -0.0218  0.1858  1283.5639  0.112877 -416.866084 -416.857244 -416.856300 -416.899909  31.592 -1601.097371 -1608.882248 -1617.179172 -1499.193675
26784    gdb_26785               Cc1c(cc(o1)C#C)O       3.66106    1.115800    0.859750   1.5448   83.44 -0.1969 -0.0184  0.1786  1279.6588  0.110260 -420.627445 -420.618474 -420.617530 -420.661141  32.507 -1612.224361 -1619.927661 -1628.224585 -1510.599906
26785    gdb_26786            Cc1c(nc([nH]1)C#C)O       3.64621    1.133260    0.869240   2.6553   83.26 -0.1937 -0.0157  0.1781  1268.0900  0.112054 -416.825935 -416.817230 -416.816286 -416.859208  32.116 -1575.903512 -1583.773103 -1592.070027 -1473.653431
26786    gdb_26787            Cc1c(nc([nH]1)C#N)O       3.65131    1.136600    0.871500   4.7120   76.46 -0.2191 -0.0398  0.1793  1238.3668  0.101870 -432.929231 -432.920929 -432.919985 -432.962383  29.846 -1492.118511 -1499.351807 -1507.055735 -1396.169874
26787    gdb_26788               Cc1c(nc(o1)C#C)O       3.60606    1.169150    0.887790   0.5289   79.25 -0.2105 -0.0370  0.1735  1234.0864  0.099410 -436.693457 -436.685019 -436.684075 -436.726500  30.759 -1505.043313 -1512.191896 -1519.895824 -1409.386469
26788    gdb_26789               Cc1c(nc(o1)C#N)O       3.61072    1.172010    0.889720   4.3495   72.65 -0.2368 -0.0632  0.1736  1205.8245  0.089020 -452.793621 -452.785542 -452.784598 -452.826516  28.683 -1419.292954 -1425.777632 -1432.888564 -1329.920612
26789    gdb_26790              Cc1cc([nH]c1O)C#C       3.68647    1.084570    0.842420   1.9130   86.63 -0.1796  0.0101  0.1897  1317.0297  0.122794 -400.761278 -400.751992 -400.751048 -400.795410  34.001 -1683.934834 -1692.329022 -1701.218942 -1575.846409
26790    gdb_26791              Cc1cc([nH]c1O)C#N       3.69167    1.087890    0.844700   5.7947   79.52 -0.2067 -0.0119  0.1947  1285.9662  0.112984 -416.867826 -416.859070 -416.858126 -416.901603  31.447 -1602.190492 -1610.028079 -1618.325003 -1500.256675
26791    gdb_26792            Cc1c([nH]c(n1)C#C)O       3.62962    1.132530    0.867850   2.9670   82.29 -0.1948 -0.0067  0.1881  1270.7406  0.111347 -416.818543 -416.809546 -416.808602 -416.852626  32.568 -1571.264966 -1578.951323 -1587.248247 -1469.523167
26792    gdb_26793            Cc1c([nH]c(n1)C#N)O       3.62745    1.136730    0.870190   6.2183   75.60 -0.2217 -0.0309  0.1907  1240.9312  0.101203 -432.922428 -432.913838 -432.912894 -432.956874  30.239 -1487.849567 -1494.902141 -1502.606069 -1392.712927
26793    gdb_26794            c1c([nH]c(c1N)N)C#N       3.82234    1.081470    0.847950   5.2977   80.93 -0.1958 -0.0099  0.1859  1275.1782  0.115164 -413.034779 -413.026239 -413.025295 -413.067721  31.775 -1546.079892 -1554.052394 -1562.349318 -1443.261915
26794    gdb_26795               C#Cc1cc(c(o1)N)N       3.75074    1.115070    0.864510   1.4558   83.48 -0.1887 -0.0134  0.1753  1270.7097  0.112504 -416.797814 -416.789157 -416.788213 -416.830716  32.763 -1558.257332 -1566.157042 -1574.453966 -1455.774444
26795    gdb_26796               c1c(oc(c1N)N)C#N       3.81805    1.113110    0.866400   6.0747   77.84 -0.2040 -0.0256  0.1784  1241.4884  0.102424 -432.902935 -432.894670 -432.893726 -432.935682  30.533 -1475.617534 -1482.874048 -1490.577976 -1379.414757
26796    gdb_26797            C#Cc1[nH]c(c(n1)N)N       3.77520    1.124940    0.872140   2.8430   83.63 -0.1866 -0.0057  0.1809  1260.3061  0.113711 -412.988692 -412.979927 -412.978983 -413.021825  32.720 -1517.159885 -1524.991197 -1533.288121 -1414.461762
26797    gdb_26798          C(#N)c1[nH]c(c(n1)N)N       3.78456    1.128810    0.874620   5.8311   77.17 -0.2087 -0.0282  0.1805  1229.9209  0.103499 -429.093283 -429.084926 -429.083982 -429.126218  30.518 -1434.187507 -1441.385663 -1449.089591 -1337.742511
26798    gdb_26799               C#Cc1nc(c(o1)N)N       3.75258    1.159940    0.891020   2.0388   80.67 -0.1947 -0.0228  0.1719  1226.4585  0.100992 -432.859460 -432.850957 -432.850013 -432.892353  31.540 -1448.336580 -1455.443747 -1463.147675 -1352.225419
26799    gdb_26800             C(#N)c1nc(c(o1)N)N       3.75833    1.163720    0.893340   5.9920   74.22 -0.2181 -0.0468  0.1712  1197.3243  0.090626 -448.961540 -448.953407 -448.952463 -448.994263  29.484 -1363.788528 -1370.238693 -1377.349625 -1273.948064
26800    gdb_26801            C#Cc1cc(c([nH]1)N)O       3.76498    1.087130    0.846580   0.9275   83.31 -0.1770  0.0045  0.1815  1282.9299  0.112000 -416.804316 -416.795160 -416.794216 -416.837966  33.707 -1562.337395 -1569.923979 -1578.220903 -1460.323885
26801    gdb_26802            c1c([nH]c(c1O)N)C#N       3.79438    1.089700    0.848990   4.9125   77.05 -0.1964 -0.0163  0.1801  1251.3568  0.102022 -432.910838 -432.902153 -432.901209 -432.944161  31.344 -1480.576738 -1487.569698 -1495.273626 -1384.735405
26802    gdb_26803               C#Cc1cc(c(o1)N)O       3.80596    1.115160    0.865080   1.6474   81.07 -0.1803 -0.0082  0.1721  1248.1335  0.099366 -436.672833 -436.664076 -436.663132 -436.705979  32.351 -1492.101568 -1499.049975 -1506.753903 -1396.509357
26803    gdb_26804            C#Cc1[nH]c(c(n1)O)N       3.68006    1.139850    0.874330   1.8782   78.15 -0.1959 -0.0133  0.1826  1237.0406  0.101138 -432.869595 -432.860927 -432.859983 -432.903478  31.685 -1454.696384 -1461.700012 -1469.403940 -1359.206457
26804    gdb_26805          C(#N)c1[nH]c(c(n1)O)N       3.71476    1.142390    0.876780   5.1936   72.80 -0.2123 -0.0361  0.1762  1206.4813  0.090953 -448.973077 -448.964905 -448.963961 -449.005952  29.569 -1371.028099 -1377.453791 -1384.564723 -1281.283017
26805    gdb_26806               C#Cc1nc(c(o1)N)O       3.71762    1.172660    0.893020   1.7174   77.78 -0.1894 -0.0297  0.1597  1201.9737  0.088221 -452.737147 -452.728717 -452.727773 -452.770025  30.855 -1383.855010 -1390.119433 -1397.230365 -1294.472001
26806    gdb_26807             C(#N)c1nc(c(o1)N)O       3.72847    1.176440    0.895290   5.6276   71.70 -0.2104 -0.0529  0.1575  1172.8559  0.077852 -468.838657 -468.830611 -468.829666 -468.871295  28.832 -1298.949278 -1304.565483 -1311.082792 -1215.793040
26807    gdb_26808            C#Cc1cc(c([nH]1)O)N       3.93808    1.075790    0.848770   1.3215   82.64 -0.1787  0.0095  0.1882  1282.2471  0.112954 -416.807599 -416.799009 -416.798065 -416.840359  32.811 -1564.397507 -1572.339261 -1580.636185 -1461.825514
26808    gdb_26809            c1c([nH]c(c1N)O)C#N       3.94180    1.079400    0.851200   5.1943   75.62 -0.2060 -0.0127  0.1933  1251.1114  0.103062 -432.914273 -432.906175 -432.905231 -432.946802  30.274 -1482.732231 -1490.093539 -1497.797467 -1386.392657
26809    gdb_26810            C#Cc1[nH]c(c(n1)N)O       3.86248    1.124530    0.874980   1.7198   78.37 -0.1946 -0.0080  0.1866  1236.4113  0.101496 -432.867475 -432.859125 -432.858181 -432.900140  31.423 -1453.366065 -1460.569241 -1468.273169 -1357.111832
26810    gdb_26811          C(#N)c1[nH]c(c(n1)N)O       3.86726    1.128190    0.877450   5.1929   71.72 -0.2218 -0.0322  0.1897  1206.5314  0.091317 -448.971410 -448.963478 -448.962534 -449.003894  29.116 -1369.982041 -1376.558336 -1383.669268 -1279.991603
26811    gdb_26812               C#Cc1cc(c(o1)O)N       3.76643    1.120690    0.865260   1.4049   80.05 -0.1801 -0.0094  0.1707  1249.0194  0.099230 -436.673395 -436.664365 -436.663421 -436.707571  32.382 -1492.454228 -1499.231325 -1506.935253 -1397.508351
26812    gdb_26813            C#Cc1cc(c([nH]1)O)O       3.88133    1.084230    0.848770   1.4785   78.82 -0.1776  0.0061  0.1837  1259.4225  0.099547 -436.681535 -436.672771 -436.671827 -436.714534  32.755 -1497.562151 -1504.506166 -1512.210094 -1401.877696
26813    gdb_26814            c1c([nH]c(c1O)O)C#N       3.88468    1.088430    0.851330   5.0543   72.01 -0.2033 -0.0163  0.1870  1228.2081  0.089671 -452.787835 -452.779571 -452.778626 -452.820593  30.213 -1415.662187 -1422.030775 -1429.141080 -1326.203876
26814    gdb_26815            C#Cc1[nH]c(c(n1)O)O       3.76286    1.140920    0.875470   1.7521   75.48 -0.1843 -0.0111  0.1732  1213.0130  0.088313 -452.745069 -452.736608 -452.735664 -452.777813  31.321 -1388.826137 -1395.071106 -1402.182038 -1299.359041
26815    gdb_26816          C(#N)c1[nH]c(c(n1)O)O       3.77573    1.144490    0.878270   5.0350   68.90 -0.2099 -0.0352  0.1747  1182.9680  0.078264 -468.848678 -468.840716 -468.839772 -468.881125  28.899 -1305.237545 -1310.906462 -1317.424398 -1221.961453
26816    gdb_26817              Cc1cc([nH]c1C)C=O       3.35717    1.108220    0.841890   3.4453   88.04 -0.2131 -0.0378  0.1753  1352.1741  0.147219 -402.024217 -402.014886 -402.013941 -402.059240  32.995 -1848.588803 -1858.731859 -1868.807143 -1727.688527
26817    gdb_26818                 Cc1cc(oc1C)C=O       3.36044    1.125880    0.852250   4.6198   83.66 -0.2299 -0.0516  0.1783  1328.1577  0.134418 -421.886848 -421.877769 -421.876825 -421.921291  31.920 -1774.659458 -1784.072093 -1793.555009 -1660.132790
26818    gdb_26819            Cc1c(nc([nH]1)C=O)C       3.34633    1.116280    0.845850   6.2382   84.32 -0.2276 -0.0525  0.1751  1334.2069  0.135151 -418.073531 -418.064300 -418.063356 -418.108683  32.140 -1730.929611 -1740.246237 -1749.729153 -1616.487657
26819    gdb_26820               Cc1c(oc(n1)C=O)C       3.32702    1.170780    0.875440   4.0724   79.17 -0.2444 -0.0693  0.1751  1285.8809  0.122876 -437.946539 -437.937664 -437.936719 -437.980665  30.855 -1663.511926 -1672.163393 -1681.052685 -1555.163712
26820    gdb_26821            Cc1c(cc([nH]1)C=O)N       3.47668    1.075710    0.827010   4.9254   86.24 -0.1947 -0.0348  0.1600  1343.7307  0.136112 -418.063555 -418.054404 -418.053460 -418.097510  33.122 -1724.669581 -1734.036408 -1743.519324 -1609.476499
26821    gdb_26822               Cc1c(cc(o1)C=O)N       3.41414    1.134040    0.856780   5.2673   81.33 -0.2077 -0.0500  0.1576  1292.9925  0.123508 -437.930724 -437.921838 -437.920894 -437.964644  31.764 -1653.587871 -1662.232435 -1671.122355 -1545.110391
26822    gdb_26823            Cc1c(nc([nH]1)C=O)N       3.46486    1.120310    0.852330   6.1231   82.82 -0.2029 -0.0493  0.1536  1298.9710  0.124699 -434.122675 -434.113851 -434.112906 -434.156304  31.761 -1613.163742 -1621.846584 -1630.735876 -1504.143466
26823    gdb_26824               Cc1c(nc(o1)C=O)N       3.41475    1.155200    0.868870   5.2346   78.21 -0.2160 -0.0679  0.1480  1266.4521  0.111980 -453.991691 -453.983015 -453.982071 -454.025330  30.672 -1543.241041 -1551.128202 -1559.425126 -1440.964604
26824    gdb_26825              Cc1cc([nH]c1N)C=O       3.49491    1.111530    0.848630   4.6277   86.37 -0.1907 -0.0271  0.1636  1317.3664  0.136497 -418.071773 -418.062764 -418.061820 -418.105574  32.903 -1729.826450 -1739.282383 -1748.765299 -1614.536731
26825    gdb_26826            Cc1c([nH]c(n1)C=O)N       3.44189    1.119530    0.850700   7.0205   82.52 -0.2076 -0.0451  0.1626  1300.0715  0.124338 -434.119214 -434.110277 -434.109333 -434.153131  31.962 -1610.991933 -1619.603867 -1628.493787 -1502.152380
26826    gdb_26827                 Cc1cc(oc1N)C=O       3.52332    1.126430    0.858710   5.5872   82.67 -0.2013 -0.0376  0.1638  1294.4062  0.123614 -437.937446 -437.928588 -437.927644 -437.971558  31.786 -1657.805987 -1666.468121 -1675.358041 -1549.448988
26827    gdb_26828               Cc1c(oc(n1)C=O)N       3.45326    1.175380    0.882370   5.3732   78.97 -0.2142 -0.0574  0.1568  1251.7020  0.111920 -453.995377 -453.986679 -453.985735 -454.029292  30.788 -1545.554039 -1553.427395 -1561.724319 -1443.450795
26828    gdb_26829            Cc1c(cc([nH]1)C=O)O       3.51960    1.076780    0.828790   3.6867   81.85 -0.2043 -0.0401  0.1642  1319.7754  0.123481 -437.942195 -437.933180 -437.932236 -437.976462  32.184 -1660.786027 -1669.349643 -1678.239563 -1552.526292
26829    gdb_26830            Cc1c(nc([nH]1)C=O)O       3.50985    1.122560    0.855080   5.0836   78.27 -0.2151 -0.0557  0.1593  1275.0230  0.112482 -454.003989 -453.995516 -453.994572 -454.037359  30.456 -1550.958147 -1558.972692 -1567.269616 -1448.512910
26830    gdb_26831               Cc1c(nc(o1)C=O)O       3.46762    1.155660    0.871500   3.7622   73.75 -0.2310 -0.0750  0.1560  1242.8838  0.099737 -473.871400 -473.863101 -473.862157 -473.904628  29.346 -1480.028295 -1487.263473 -1494.967401 -1384.231516
26831    gdb_26832              Cc1cc([nH]c1O)C=O       3.52756    1.111760    0.849830   4.6618   80.77 -0.2033 -0.0321  0.1712  1296.8574  0.123985 -437.949347 -437.940531 -437.939587 -437.983367  31.735 -1665.273972 -1673.962461 -1682.852381 -1556.859242
26832    gdb_26833            Cc1c([nH]c(n1)C=O)O       3.44552    1.124870    0.852510   6.0695   77.14 -0.2170 -0.0486  0.1684  1276.3273  0.111774 -453.996511 -453.987753 -453.986809 -454.030729  30.927 -1546.265635 -1554.101340 -1562.398264 -1444.352526
26833    gdb_26834            c1c([nH]c(c1N)N)C=O       3.61675    1.109780    0.853830   4.2063   82.64 -0.1895 -0.0278  0.1616  1283.1788  0.126126 -434.116792 -434.108197 -434.107253 -434.149825  32.166 -1609.472106 -1618.298648 -1627.188568 -1500.077835
26834    gdb_26835               c1c(oc(c1N)N)C=O       3.63255    1.125460    0.863610   5.5150   79.07 -0.1998 -0.0381  0.1616  1260.7638  0.113173 -453.981257 -453.972811 -453.971867 -454.014261  31.168 -1536.693612 -1544.725100 -1553.022024 -1434.018707
26835    gdb_26836          C(=O)c1[nH]c(c(n1)N)N       3.59463    1.117740    0.856890   6.1896   79.90 -0.1991 -0.0437  0.1554  1265.9648  0.113933 -450.167783 -450.159177 -450.158233 -450.201015  31.311 -1492.865246 -1500.795705 -1509.092629 -1389.973223
26836    gdb_26837             C(=O)c1nc(c(o1)N)N       3.57272    1.174770    0.888510   4.8327   75.61 -0.2108 -0.0579  0.1530  1217.5890  0.101453 -470.042383 -470.034028 -470.033084 -470.075458  30.145 -1426.446556 -1433.645967 -1441.349895 -1330.193578
26837    gdb_26838            c1c([nH]c(c1O)N)C=O       3.61439    1.080560    0.833700   4.5901   79.39 -0.1899 -0.0327  0.1573  1285.7018  0.112664 -453.987763 -453.978943 -453.977998 -454.021146  32.008 -1540.776186 -1548.572985 -1556.869282 -1438.339107
26838    gdb_26839               c1c(oc(c1O)N)C=O       3.62034    1.132140    0.864680   5.0246   75.49 -0.1999 -0.0421  0.1578  1236.0337  0.100018 -473.856238 -473.847729 -473.846785 -473.889464  30.710 -1470.514003 -1477.617405 -1485.321333 -1374.715969
26839    gdb_26840          C(=O)c1[nH]c(c(n1)O)N       3.57211    1.128900    0.860140   5.4993   75.59 -0.2036 -0.0503  0.1533  1241.2200  0.101559 -470.048406 -470.040078 -470.039134 -470.081361  30.274 -1430.226043 -1437.442396 -1445.146324 -1333.897764
26840    gdb_26841             C(=O)c1nc(c(o1)N)O       3.55833    1.160670    0.876030   5.4022   73.61 -0.2052 -0.0633  0.1420  1209.3612  0.088698 -489.917415 -489.909253 -489.908309 -489.950156  29.444 -1360.298950 -1366.730917 -1373.841849 -1270.573948
26841    gdb_26842            c1c([nH]c(c1N)O)C=O       3.72905    1.105490    0.856580   4.6182   76.87 -0.2029 -0.0328  0.1701  1260.7497  0.114065 -453.996124 -453.987971 -453.987027 -454.028775  30.554 -1546.022789 -1554.238137 -1562.535061 -1443.126373
26842    gdb_26843          C(=O)c1[nH]c(c(n1)N)O       3.66381    1.116330    0.859510   4.8618   73.22 -0.2174 -0.0496  0.1677  1242.1075  0.101777 -470.046080 -470.037884 -470.036940 -470.078951  29.843 -1428.766457 -1436.065642 -1443.769570 -1332.385467
26843    gdb_26844            c1c([nH]c(c1O)O)C=O       3.67388    1.115840    0.856940   4.3161   73.38 -0.1995 -0.0354  0.1640  1236.4676  0.100668 -473.870117 -473.861789 -473.860845 -473.903033  30.500 -1479.223201 -1486.440182 -1494.144110 -1383.230639
26844    gdb_26845          C(=O)c1[nH]c(c(n1)O)O       3.60209    1.132230    0.861450   4.9599   70.80 -0.2064 -0.0506  0.1558  1217.3019  0.088954 -489.924668 -489.916579 -489.915635 -489.957273  29.465 -1364.850273 -1371.328048 -1378.438980 -1275.039930
26845    gdb_26846             CC1=C(C)C=CC(=N)O1       2.85604    1.434820    0.966450   3.8274   86.96 -0.2030 -0.0387  0.1643  1211.8876  0.147314 -401.998771 -401.989900 -401.988955 -402.032661  32.662 -1832.621209 -1843.052919 -1853.128203 -1711.009965
26846    gdb_26847              Cc1ccc(=O)[nH]c1C       2.92240    1.377350    0.947170   4.7518   84.68 -0.2038 -0.0333  0.1704  1223.0035  0.148302 -402.036872 -402.028003 -402.027059 -402.071387  32.351 -1856.529930 -1866.962894 -1877.038806 -1735.310879
26847    gdb_26848                 Cc1ccc(=O)oc1C       2.88206    1.429010    0.966750   4.8749   81.07 -0.2240 -0.0506  0.1734  1191.7099  0.134973 -421.903391 -421.894514 -421.893570 -421.939323  31.678 -1785.040339 -1794.579731 -1804.062647 -1671.448033
26848    gdb_26849             CC1=C(C)C=NC(=N)O1       2.95938    1.457080    0.988320   4.8934   81.82 -0.2201 -0.0607  0.1594  1176.3842  0.135478 -418.050802 -418.041914 -418.040970 -418.085547  31.570 -1716.666959 -1726.198820 -1735.681736 -1601.969609
26849    gdb_26850              Cc1cnc(=O)[nH]c1C       3.00844    1.403310    0.968410   6.7688   79.61 -0.2229 -0.0489  0.1740  1186.6146  0.136571 -418.089292 -418.080618 -418.079674 -418.123507  31.235 -1740.819780 -1750.485929 -1759.968845 -1625.789850
26850    gdb_26851                 Cc1cnc(=O)oc1C       2.97411    1.450080    0.986730   6.3635   76.07 -0.2460 -0.0709  0.1751  1157.5685  0.123171 -437.955124 -437.946451 -437.945507 -437.989294  30.711 -1668.899091 -1677.677314 -1686.567234 -1560.578487
26851    gdb_26852             CC1=C(C)N=CC(=N)O1       2.88315    1.477970    0.989030   2.3152   83.52 -0.2183 -0.0637  0.1546  1176.1720  0.135384 -418.041014 -418.032268 -418.031324 -418.074924  31.737 -1710.524901 -1720.145869 -1729.628785 -1595.303581
26852    gdb_26853            Cc1c(ncc(=O)[nH]1)C       2.94469    1.417100    0.968230   4.6736   81.47 -0.2169 -0.0541  0.1627  1187.2592  0.136217 -418.081247 -418.072503 -418.071559 -418.115481  31.530 -1735.771470 -1745.393693 -1754.876609 -1620.753463
26853    gdb_26854               Cc1c(oc(=O)cn1)C       2.89746    1.472740    0.988360   3.8543   77.74 -0.2383 -0.0746  0.1636  1156.2523  0.123042 -437.946147 -437.937510 -437.936566 -437.980153  30.818 -1663.265943 -1672.066756 -1680.956676 -1554.842428
26854    gdb_26855             CC1=C(N)C=CC(=N)O1       2.90560    1.445900    0.972970   4.4331   83.91 -0.1872 -0.0377  0.1495  1178.3931  0.136453 -418.043284 -418.034668 -418.033724 -418.076488  32.434 -1711.949346 -1721.651890 -1731.134806 -1596.285005
26855    gdb_26856            Cc1c(ccc(=O)[nH]1)N       2.98148    1.385620    0.954090   4.9679   81.79 -0.1896 -0.0319  0.1577  1189.2148  0.137581 -418.082125 -418.073609 -418.072665 -418.115160  32.089 -1736.322423 -1746.087718 -1755.570634 -1620.552033
26856    gdb_26857               Cc1c(ccc(=O)o1)N       2.94851    1.437660    0.973810   5.5150   78.24 -0.2024 -0.0494  0.1530  1157.4941  0.124198 -437.948026 -437.939534 -437.938590 -437.981322  31.452 -1664.445032 -1673.336835 -1682.226755 -1555.575986
26857    gdb_26858             CC1=C(N)C=NC(=N)O1       2.96600    1.477480    0.994190   5.4643   79.24 -0.2033 -0.0584  0.1449  1144.3886  0.124668 -434.093879 -434.085291 -434.084347 -434.127557  31.378 -1595.093993 -1603.924927 -1612.814847 -1486.104464
26858    gdb_26859            Cc1c(cnc(=O)[nH]1)N       3.02989    1.417200    0.974670   6.4609   76.85 -0.2105 -0.0508  0.1597  1154.7484  0.125787 -434.133834 -434.125426 -434.124481 -434.166990  30.981 -1620.166115 -1629.110000 -1637.999293 -1510.849027
26859    gdb_26860               Cc1c(cnc(=O)o1)N       3.00210    1.467870    0.993340   6.9716   73.65 -0.2190 -0.0683  0.1507  1124.6544  0.112039 -453.998607 -453.990043 -453.989099 -454.032711  30.608 -1547.580894 -1555.538335 -1563.835259 -1445.596248
26860    gdb_26861             CC1=C(N)N=CC(=N)O1       2.96487    1.485350    0.998550   2.9677   81.11 -0.1974 -0.0653  0.1321  1141.1223  0.124616 -434.089769 -434.081310 -434.080365 -434.122859  31.426 -1592.514931 -1601.426813 -1610.316106 -1483.156427
26861    gdb_26862            Cc1c(ncc(=O)[nH]1)N       3.00092    1.430810    0.977090   4.6850   79.18 -0.1966 -0.0538  0.1428  1152.2989  0.125828 -434.131536 -434.123282 -434.122338 -434.164230  31.063 -1618.724099 -1627.764621 -1636.654541 -1509.117102
26862    gdb_26863               Cc1c(ncc(=O)o1)N       2.98602    1.480120    0.998030   4.3135   75.57 -0.2121 -0.0753  0.1368  1120.7298  0.112410 -453.995733 -453.987481 -453.986537 -454.028594  30.451 -1545.777433 -1553.930657 -1562.227581 -1443.012794
26863    gdb_26864              Cc1ccc(=O)[nH]c1N       3.04738    1.381810    0.957220   5.6009   82.22 -0.1894 -0.0180  0.1714  1188.0433  0.137633 -418.089514 -418.081112 -418.080168 -418.122195  32.235 -1740.959087 -1750.795918 -1760.278834 -1624.966558
26864    gdb_26865            Cc1c([nH]c(=O)cn1)N       3.06925    1.422360    0.978740   5.7943   79.57 -0.2007 -0.0407  0.1600  1152.3245  0.125483 -434.133569 -434.125281 -434.124337 -434.166198  31.424 -1619.999825 -1629.019012 -1637.908932 -1510.352040
26865    gdb_26866              Cc1cnc(=O)[nH]c1N       3.10199    1.415400    0.978400   7.8177   77.21 -0.2108 -0.0311  0.1797  1152.0234  0.125954 -434.145337 -434.137082 -434.136138 -434.177947  31.238 -1627.384351 -1636.424245 -1645.314165 -1517.724643
26866    gdb_26867             CC1=C(N)OC(=N)C=C1       3.03231    1.429300    0.978040   4.7742   84.90 -0.1832 -0.0243  0.1589  1176.0418  0.136454 -418.054181 -418.045613 -418.044669 -418.087301  32.547 -1718.787312 -1728.519976 -1738.002892 -1603.070259
26867    gdb_26868             CC1=C(N)OC(=N)C=N1       3.04427    1.473430    0.999780   4.7954   82.14 -0.1961 -0.0474  0.1486  1140.6554  0.124340 -434.098771 -434.090307 -434.089363 -434.131892  31.705 -1598.163767 -1607.072512 -1615.962432 -1488.824716
26868    gdb_26869             CC1=C(N)OC(=N)N=C1       3.09712    1.464830    1.001030   5.7536   79.89 -0.2023 -0.0376  0.1647  1139.8356  0.124964 -434.111859 -434.103403 -434.102459 -434.144959  31.490 -1606.376604 -1615.290370 -1624.180290 -1497.024376
26869    gdb_26870                 Cc1ccc(=O)oc1N       3.06729    1.420900    0.977500   5.4900   79.25 -0.1991 -0.0343  0.1649  1156.3095  0.124328 -437.961551 -437.953196 -437.952251 -437.994312  31.624 -1672.932091 -1681.909863 -1690.799155 -1563.727328
26870    gdb_26871               Cc1c(oc(=O)cn1)N       3.08247    1.465290    0.999850   5.1589   76.84 -0.2104 -0.0591  0.1514  1120.6613  0.112112 -454.003797 -453.995536 -453.994592 -454.036547  30.853 -1550.837665 -1558.985242 -1567.282166 -1448.003373
26871    gdb_26872                 Cc1cnc(=O)oc1N       3.11377    1.450760    0.995950   7.4673   74.14 -0.2227 -0.0464  0.1762  1123.6777  0.112231 -454.018492 -454.010003 -454.009058 -454.051547  31.044 -1560.058910 -1568.063415 -1576.359711 -1457.416008
26872    gdb_26873             CC1=C(O)C=CC(=N)O1       2.95402    1.444850    0.976530   3.3914   79.97 -0.1951 -0.0453  0.1497  1154.4067  0.123552 -437.921739 -437.913138 -437.912193 -437.955056  31.687 -1647.949703 -1656.773107 -1665.662400 -1539.093834
26873    gdb_26874            Cc1c(ccc(=O)[nH]1)O       2.98663    1.394490    0.956300   4.1741   77.98 -0.1938 -0.0380  0.1559  1165.7765  0.124509 -437.961399 -437.952743 -437.951799 -437.996148  31.421 -1672.836710 -1681.625601 -1690.515521 -1564.879434
26874    gdb_26875               Cc1c(ccc(=O)o1)O       2.98552    1.439310    0.977060   4.9022   74.51 -0.2119 -0.0573  0.1546  1133.8458  0.111188 -457.826420 -457.817843 -457.816899 -457.860495  30.713 -1600.407111 -1608.357023 -1616.653947 -1498.764458
26875    gdb_26876            Cc1c(cnc(=O)[nH]1)O       3.04024    1.426310    0.976760   5.7279   73.30 -0.2123 -0.0571  0.1552  1131.3781  0.112779 -454.011902 -454.003450 -454.002506 -454.045871  30.320 -1555.923626 -1563.951348 -1572.248272 -1453.854267
26876    gdb_26877             CC1=C(O)N=CC(=N)N1       2.98842    1.445930    0.980410   1.7571   81.40 -0.1834 -0.0544  0.1290  1150.2724  0.125335 -434.109593 -434.101287 -434.100343 -434.142561  31.255 -1604.954669 -1613.962561 -1622.852481 -1495.519609
26877    gdb_26878             CC1=C(O)N=CC(=N)O1       2.97491    1.496670    1.001920   2.3195   77.37 -0.2054 -0.0731  0.1323  1117.5547  0.112135 -453.971437 -453.963244 -453.962300 -454.004371  30.335 -1530.531474 -1538.721721 -1547.018645 -1427.812643
26878    gdb_26879            Cc1c(ncc(=O)[nH]1)O       3.00359    1.442690    0.980540   3.4457   75.16 -0.2045 -0.0619  0.1427  1128.6436  0.113320 -454.014286 -454.006227 -454.005283 -454.047127  29.977 -1557.419607 -1565.693941 -1573.990865 -1454.642418
26879    gdb_26880               Cc1c(ncc(=O)o1)O       2.99545    1.491040    1.001700   3.1961   71.77 -0.2230 -0.0835  0.1395  1097.2601  0.099942 -473.877379 -473.869391 -473.868447 -473.910122  29.308 -1483.780171 -1491.210505 -1498.914433 -1387.679050
26880    gdb_26881             CC1=C(O)NC(=N)C=N1       3.05549    1.430950    0.980830   2.5774   81.11 -0.1930 -0.0421  0.1509  1154.6183  0.124681 -434.103964 -434.095352 -434.094407 -434.137412  31.645 -1601.422421 -1610.238295 -1619.127587 -1492.288566
26881    gdb_26882              Cc1ccc(=O)[nH]c1O       3.08667    1.379920    0.959260   3.8335   77.56 -0.1989 -0.0252  0.1737  1168.2699  0.124595 -437.964759 -437.956205 -437.955260 -437.998530  31.344 -1674.945140 -1683.798037 -1692.687330 -1566.374161
26882    gdb_26883             CC1=C(O)OC(=N)C=C1       3.03431    1.434900    0.980130   2.6486   79.96 -0.1968 -0.0332  0.1636  1156.7979  0.124187 -437.933104 -437.924762 -437.923818 -437.966230  31.191 -1655.081343 -1664.067272 -1672.957192 -1546.105620
26883    gdb_26884             CC1=C(O)OC(=N)C=N1       3.04389    1.479620    1.001830   3.1022   76.89 -0.2107 -0.0574  0.1533  1121.6509  0.112044 -453.976380 -453.968150 -453.967206 -454.009408  30.365 -1533.633251 -1541.800281 -1550.097205 -1430.973406
26884    gdb_26885             CC1=C(O)OC(=N)N=C1       3.12267    1.465890    1.003790   3.4897   74.98 -0.2170 -0.0510  0.1660  1120.5253  0.112761 -453.988942 -453.980747 -453.979803 -454.022842  29.709 -1541.516019 -1549.705012 -1558.001936 -1439.403362
26885    gdb_26886                 Cc1ccc(=O)oc1O       3.07032    1.425630    0.979500   3.4410   74.28 -0.2148 -0.0459  0.1689  1137.4085  0.112053 -457.840014 -457.831798 -457.830854 -457.873950  30.079 -1608.937469 -1617.113911 -1625.410835 -1507.207592
26886    gdb_26887               Cc1c(oc(=O)cn1)O       3.08132    1.470980    1.001850   2.8725   71.61 -0.2274 -0.0718  0.1556  1102.0534  0.099873 -473.880674 -473.872625 -473.871681 -473.913904  29.272 -1485.847813 -1493.239869 -1500.943797 -1390.052289
26887    gdb_26888                 Cc1cnc(=O)oc1O       3.13910    1.448820    0.997420   5.0528   69.58 -0.2394 -0.0623  0.1771  1105.5929  0.100134 -473.895053 -473.886948 -473.886004 -473.928248  29.219 -1494.870765 -1502.227681 -1509.931609 -1399.053278
26888    gdb_26889             NC1=C(N)C=CC(=N)O1       3.08360    1.436520    0.985690   4.4205   81.50 -0.1823 -0.0243  0.1580  1143.4764  0.126037 -434.100255 -434.092099 -434.091155 -434.132611  31.807 -1599.094990 -1608.197008 -1617.086928 -1489.275895
26889    gdb_26890            c1cc(=O)[nH]c(c1N)N       3.10823    1.387070    0.964790   5.1764   78.64 -0.1888 -0.0188  0.1700  1155.0988  0.127212 -434.136711 -434.128690 -434.127746 -434.168879  31.399 -1621.971458 -1631.158190 -1640.048110 -1512.034391
26890    gdb_26891               c1cc(=O)oc(c1N)N       3.12267    1.426980    0.984840   5.5015   75.79 -0.1970 -0.0341  0.1629  1124.0158  0.113724 -454.007553 -453.999489 -453.998545 -454.039876  30.999 -1553.194589 -1561.465785 -1569.762709 -1450.092350
26891    gdb_26892             NC1=C(N)C=NC(=N)O1       3.16295    1.469560    1.008930   5.5772   76.17 -0.2013 -0.0361  0.1652  1107.4526  0.114335 -450.157542 -450.149343 -450.148398 -450.190272  30.904 -1486.438927 -1494.624782 -1502.921078 -1383.231894
26892    gdb_26893          c1c(c([nH]c(=O)n1)N)N       3.17801    1.418640    0.986410   7.1939   73.41 -0.2097 -0.0307  0.1790  1119.0969  0.115465 -450.192010 -450.184065 -450.183121 -450.224261  30.459 -1508.067907 -1516.413149 -1524.710073 -1404.560297
26893    gdb_26894             NC1=C(N)C=NC(=O)O1       3.00319    1.226030    0.878520   5.4853   72.19 -0.2166 -0.0401  0.1765  1219.5022  0.101318 -470.071282 -470.062458 -470.061514 -470.105202  31.817 -1444.580939 -1451.486048 -1459.189976 -1348.858206
26894    gdb_26895             NC1=C(N)N=CC(=N)O1       3.10590    1.483220    1.009610   3.8719   78.84 -0.1941 -0.0486  0.1455  1106.7805  0.114061 -450.148791 -450.140727 -450.139783 -450.181217  30.848 -1480.947595 -1489.218164 -1497.515088 -1377.549800
26895    gdb_26896          c1c(=O)[nH]c(c(n1)N)N       3.14148    1.430520    0.988500   4.9298   76.30 -0.1966 -0.0423  0.1543  1117.8565  0.115200 -450.184834 -450.176911 -450.175967 -450.217025  30.481 -1503.564902 -1511.923950 -1520.220874 -1400.019642
26896    gdb_26897             c1c(=O)oc(c(n1)N)N       3.14920    1.474010    1.009380   4.6734   73.73 -0.2058 -0.0601  0.1456  1086.9681  0.101697 -470.053905 -470.045951 -470.045006 -470.086290  30.032 -1433.676715 -1441.127757 -1448.831057 -1336.990756
26897    gdb_26898             NC1=C(O)C=CC(=N)O1       3.08758    1.443820    0.987340   4.0676   77.53 -0.1841 -0.0293  0.1548  1120.5076  0.112982 -453.975497 -453.967390 -453.966446 -454.007827  31.294 -1533.079161 -1541.323374 -1549.620298 -1429.981314
26898    gdb_26899            c1cc(=O)[nH]c(c1O)N       3.11805    1.393460    0.966640   4.8980   74.77 -0.1897 -0.0237  0.1660  1131.8794  0.114087 -454.012349 -454.004332 -454.003388 -454.044540  30.969 -1556.204122 -1564.504811 -1572.801735 -1453.019052
26899    gdb_26900               c1cc(=O)oc(c1O)N       3.12822    1.434010    0.986610   4.9408   72.03 -0.1994 -0.0395  0.1599  1101.0104  0.100728 -473.882808 -473.874836 -473.873892 -473.915034  30.431 -1487.186917 -1494.627292 -1502.331220 -1390.761374
26900    gdb_26901             NC1=C(O)C=NC(=N)O1       3.16551    1.477630    1.011090   5.1638   72.48 -0.2030 -0.0428  0.1602  1084.5468  0.101445 -470.031289 -470.023282 -470.022338 -470.063800  30.209 -1419.484971 -1426.902755 -1434.606683 -1322.878078
26901    gdb_26902          c1c(c([nH]c(=O)n1)N)O       3.18885    1.425120    0.988260   7.1792   69.76 -0.2100 -0.0365  0.1735  1096.2818  0.102354 -470.066316 -470.058409 -470.057465 -470.098540  29.999 -1441.464729 -1448.945264 -1456.649192 -1344.677741
26902    gdb_26903             c1c(c(oc(=O)n1)N)O       3.19010    1.460250    1.004760   6.8807   66.98 -0.2215 -0.0520  0.1696  1069.3618  0.088567 -489.938225 -489.930119 -489.929175 -489.970798  29.907 -1373.357412 -1379.824520 -1386.935452 -1283.526989
26903    gdb_26904             NC1=C(O)N=CC(=N)N1       3.11751    1.449720    0.990800   2.9877   79.47 -0.1716 -0.0418  0.1297  1115.7824  0.114435 -450.159820 -450.151756 -450.150812 -450.192030  31.229 -1487.868392 -1496.138961 -1504.435885 -1384.335055
26904    gdb_26905             NC1=C(O)N=CC(=N)O1       3.09888    1.498670    1.010990   3.5680   76.44 -0.1841 -0.0556  0.1285  1083.8093  0.101064 -470.027317 -470.019319 -470.018375 -470.059588  30.493 -1416.992506 -1424.415937 -1432.119865 -1320.235010
26905    gdb_26906          c1c(=O)[nH]c(c(n1)O)N       3.14120    1.444280    0.990480   4.7594   73.31 -0.1890 -0.0486  0.1403  1094.3972  0.102377 -470.064944 -470.057152 -470.056207 -470.096914  30.016 -1440.603787 -1448.156485 -1455.859786 -1343.657411
26906    gdb_26907             c1c(=O)oc(c(n1)O)N       3.15182    1.487140    1.010840   4.5205   71.23 -0.1969 -0.0650  0.1320  1063.9246  0.088767 -489.933377 -489.925559 -489.924614 -489.965428  29.711 -1370.315249 -1376.963079 -1384.073383 -1280.157266
26907    gdb_26908            c1cc(=O)[nH]c(c1N)O       3.19326    1.386950    0.971980   5.4198   73.36 -0.2003 -0.0243  0.1759  1130.5659  0.115282 -454.019225 -454.011688 -454.010744 -454.051028  29.483 -1560.518874 -1569.120767 -1577.417691 -1457.090331
26908    gdb_26909          c1c(=O)[nH]c(c(n1)N)O       3.21902    1.430520    0.995610   4.2777   70.39 -0.2132 -0.0494  0.1638  1094.0120  0.103210 -470.066431 -470.058958 -470.058014 -470.098290  28.626 -1441.536893 -1449.289766 -1456.993694 -1344.520864
26909    gdb_26910          c1c(c([nH]c(=O)n1)O)N       3.15950    1.427190    0.985290   6.5524   69.97 -0.2016 -0.0424  0.1592  1101.3218  0.101863 -470.060370 -470.052038 -470.051094 -470.093594  30.170 -1437.733561 -1444.947404 -1452.651332 -1341.574081
26910    gdb_26911             NC1=C(O)OC(=N)C=C1       3.06817    1.447240    0.985860   3.2475   76.66 -0.1837 -0.0338  0.1499  1124.4067  0.113188 -453.975070 -453.966866 -453.965922 -454.007619  31.099 -1532.811214 -1540.994559 -1549.291483 -1429.850793
26911    gdb_26912             NC1=C(O)OC(=N)C=N1       3.08243    1.495930    1.008480   3.3160   74.90 -0.1857 -0.0583  0.1274  1088.7580  0.100990 -470.021675 -470.013556 -470.012612 -470.054207  30.375 -1413.452100 -1420.799603 -1428.503531 -1316.858384
26912    gdb_26913             NC1=C(O)OC(=N)N=C1       3.13208    1.481540    1.009990   3.8643   71.39 -0.2086 -0.0514  0.1572  1089.0646  0.101850 -470.029764 -470.021775 -470.020831 -470.062570  29.547 -1418.528020 -1425.957099 -1433.661027 -1322.106242
26913    gdb_26914               c1cc(=O)oc(c1N)O       3.10973    1.437810    0.985570   3.9008   71.31 -0.1980 -0.0463  0.1517  1104.6410  0.101131 -473.882231 -473.874262 -473.873317 -473.914619  29.980 -1486.824845 -1494.267101 -1501.970402 -1390.500958
26914    gdb_26915             c1c(=O)oc(c(n1)N)O       3.12955    1.486190    1.008930   3.5720   70.04 -0.1996 -0.0714  0.1283  1068.6780  0.088971 -489.927007 -489.919235 -489.918290 -489.959152  29.223 -1366.318016 -1372.994712 -1380.105017 -1276.219019
26915    gdb_26916             c1c(c(oc(=O)n1)O)N       3.15474    1.464650    1.003870   5.5348   66.27 -0.2239 -0.0632  0.1607  1073.7912  0.089122 -489.935828 -489.927843 -489.926898 -489.968665  29.057 -1371.853273 -1378.396310 -1385.506614 -1282.188512
26916    gdb_26917             OC1=C(O)C=CC(=N)O1       3.08583    1.453500    0.988090   3.0876   72.25 -0.1884 -0.0386  0.1499  1100.9612  0.100320 -473.852313 -473.844227 -473.843283 -473.884761  30.416 -1468.051030 -1475.419869 -1483.123797 -1371.764794
26917    gdb_26918            c1cc(=O)[nH]c(c1O)O       3.10943    1.401030    0.965850   2.9692   70.82 -0.1882 -0.0312  0.1570  1114.1375  0.100366 -473.881499 -473.872879 -473.871934 -473.915848  30.642 -1486.365508 -1493.399256 -1501.102557 -1391.272167
26918    gdb_26919               c1cc(=O)oc(c1O)O       3.12884    1.443620    0.987840   3.2855   67.06 -0.2046 -0.0514  0.1532  1081.2487  0.088367 -493.759471 -493.751711 -493.750767 -493.791561  29.231 -1422.062778 -1428.747632 -1435.858564 -1332.289458
26919    gdb_26920             OC1=C(O)C=NC(=N)N1       3.15820    1.438960    0.988960   4.8239   71.46 -0.1884 -0.0413  0.1472  1098.2167  0.101429 -470.033593 -470.025334 -470.024389 -470.066399  30.466 -1420.930752 -1428.190404 -1435.893704 -1324.508974
26920    gdb_26921             OC1=C(O)N=CC(=N)N1       3.15878    1.453310    0.995360   2.6482   73.66 -0.1808 -0.0476  0.1332  1093.8836  0.101989 -470.038526 -470.030675 -470.029731 -470.070715  29.947 -1424.026254 -1431.541929 -1439.245857 -1327.217303
26921    gdb_26922             OC1=C(O)N=CC(=N)O1       3.07711    1.507110    1.011630   1.6689   70.77 -0.1970 -0.0655  0.1315  1066.3061  0.088549 -489.899749 -489.891986 -489.891042 -489.931907  29.221 -1349.213376 -1355.895719 -1363.006651 -1259.122536
26922    gdb_26923              Cc1c[nH]c(c1C=O)C       2.25818    1.626890    0.956780   5.4062   83.66 -0.2139 -0.0218  0.1921  1211.1437  0.147138 -402.018459 -402.009134 -402.008189 -402.053192  33.337 -1844.975606 -1855.122427 -1865.197711 -1723.893352
26923    gdb_26924                 Cc1coc(c1C=O)C       2.17104    1.686990    0.960640   2.7733   78.56 -0.2290 -0.0447  0.1842  1193.6742  0.134648 -421.886194 -421.877208 -421.876264 -421.920047  32.023 -1774.249067 -1783.720060 -1793.202976 -1659.352169
26924    gdb_26925            Cc1c(c(c[nH]1)N)C=O       2.34021    1.638950    0.971080   4.9519   81.25 -0.1829 -0.0221  0.1608  1172.0621  0.136710 -418.067946 -418.059093 -418.058148 -418.101459  32.975 -1727.424973 -1736.978797 -1746.461086 -1611.954532
26925    gdb_26926               Cc1c(c(co1)N)C=O       2.38611    1.633870    0.976910   2.3777   76.28 -0.1987 -0.0416  0.1570  1151.8947  0.124080 -437.935413 -437.926810 -437.925865 -437.968684  31.723 -1656.530261 -1665.352410 -1674.241703 -1547.645527
26926    gdb_26927            Cc1c(c(c[nH]1)O)C=O       2.45185    1.624000    0.982960   5.5174   76.74 -0.1998 -0.0357  0.1641  1142.8283  0.124735 -437.949904 -437.941483 -437.940539 -437.983421  30.991 -1665.623494 -1674.559850 -1683.449770 -1556.893127
26927    gdb_26928              Cc1c[nH]c(c1C=O)N       2.33708    1.656010    0.976270   4.3772   80.33 -0.1879 -0.0150  0.1729  1167.6197  0.136853 -418.073426 -418.064754 -418.063810 -418.106255  32.813 -1730.863722 -1740.531126 -1750.014042 -1614.964065
26928    gdb_26929              Cc1c[nH]c(c1C=O)O       2.49009    1.631850    0.991860   3.6341   75.28 -0.2030 -0.0286  0.1743  1136.0659  0.124766 -437.957865 -437.949732 -437.948788 -437.990355  30.543 -1670.619093 -1679.736171 -1688.626091 -1561.244275
26929    gdb_26930                 Cc1coc(c1C=O)N       2.36392    1.669630    0.984940   2.4952   75.80 -0.1983 -0.0240  0.1743  1145.4120  0.124084 -437.945400 -437.936894 -437.935950 -437.978195  31.698 -1662.797194 -1671.680211 -1680.570131 -1553.613765
26930    gdb_26931          c1c(c(c([nH]1)N)C=O)N       2.36567    1.657680    0.977440   5.0409   77.61 -0.1735 -0.0150  0.1585  1138.8070  0.125662 -434.114688 -434.105974 -434.105030 -434.147500  33.070 -1608.151827 -1616.903695 -1625.793615 -1498.618876
26931    gdb_26932             c1c(c(c(o1)N)C=O)N       2.38962    1.694410    0.993480   2.6464   72.29 -0.1885 -0.0224  0.1661  1110.3433  0.113284 -453.989911 -453.981598 -453.980654 -454.022342  31.556 -1542.124075 -1550.239022 -1558.535946 -1439.089608
26932    gdb_26933          c1c(c(c([nH]1)N)C=O)O       2.48794    1.639620    0.989990   6.1391   73.38 -0.1868 -0.0276  0.1592  1109.0260  0.113690 -453.996690 -453.988444 -453.987500 -454.029188  31.146 -1546.377959 -1554.534948 -1562.831872 -1443.385534
26933    gdb_26934          c1c(c(c([nH]1)O)C=O)N       2.52417    1.650990    0.999640   4.1321   71.91 -0.1881 -0.0253  0.1628  1101.5663  0.113812 -454.002034 -453.994007 -453.993063 -454.034241  30.550 -1549.731367 -1558.025781 -1566.322705 -1446.556337
26934    gdb_26935          c1c(c(c([nH]1)O)C=O)O       2.50382    1.637990    0.990200   4.6541   68.46 -0.1961 -0.0335  0.1627  1088.5027  0.101297 -473.874218 -473.866273 -473.865328 -473.906450  29.945 -1481.796615 -1489.253932 -1496.957232 -1385.374837
26935    gdb_26936             Cc1c(cc[nH]1)C2CC2       2.89668    1.265600    0.952550   1.8880   87.92 -0.1859  0.0497  0.2357  1279.0181  0.171980 -366.043576 -366.034681 -366.033736 -366.078047  33.465 -1997.069983 -2009.264365 -2020.525642 -1862.708383
26936    gdb_26937              CC1=C(C=CN1)C1CN1       2.84375    1.369770    0.978190   3.6895   82.73 -0.1997  0.0392  0.2389  1212.8429  0.161090 -382.083127 -382.074459 -382.073515 -382.117210  32.275 -1873.284420 -1884.732067 -1895.400975 -1745.056721
26937    gdb_26938              CC1=C(C=CN1)C1CO1       2.96782    1.279500    0.956010   3.4748   80.65 -0.1979  0.0402  0.2381  1230.9041  0.148163 -401.966767 -401.958208 -401.957263 -402.000659  31.591 -1812.538411 -1823.165904 -1833.241188 -1690.928422
26938    gdb_26939             Cc1c(cc[nH]1)N2CC2       2.91266    1.355940    1.003580   1.5508   84.57 -0.1898  0.0484  0.2381  1211.4506  0.160299 -382.075936 -382.067372 -382.066428 -382.109511  32.452 -1868.772003 -1880.284910 -1890.953818 -1740.225529
26939    gdb_26940                Cc1c(cco1)C2CC2       2.98792    1.255490    0.956290   0.7444   83.65 -0.2022  0.0261  0.2283  1259.6387  0.159619 -385.914475 -385.905945 -385.905000 -385.948287  31.951 -1928.328882 -1939.863752 -1950.532033 -1800.291318
26940    gdb_26941              CC1=C(C=CO1)C1CN1       2.91648    1.365550    0.984780   1.3645   78.51 -0.2174  0.0157  0.2331  1191.1576  0.148680 -401.952839 -401.944513 -401.943569 -401.986398  30.823 -1803.798466 -1814.572168 -1824.648080 -1681.979516
26941    gdb_26942              CC1=C(C=CO1)C1CO1       3.06636    1.268140    0.959610   1.7068   76.37 -0.2148  0.0159  0.2307  1211.8651  0.135673 -421.836545 -421.828297 -421.827353 -421.870111  30.152 -1743.093873 -1753.027968 -1762.510884 -1628.016880
26942    gdb_26943                Cc1c(cco1)N2CC2       3.00019    1.343750    1.006890   1.2802   80.39 -0.2065  0.0240  0.2305  1193.2905  0.147797 -401.945684 -401.937401 -401.936457 -401.979086  30.985 -1799.308639 -1810.109324 -1820.185236 -1677.391170
26943    gdb_26944             Cc1c(nc[nH]1)C2CC2       2.96358    1.303280    0.980800   3.4927   84.15 -0.1982  0.0364  0.2345  1237.7040  0.160994 -382.108106 -382.099564 -382.098620 -382.141841  31.923 -1888.958967 -1900.485680 -1911.154588 -1760.512895
26944    gdb_26945              CC1=C(N=CN1)C1CN1       3.00872    1.318700    0.987250   4.7829   80.50 -0.2033  0.0269  0.2302  1205.8766  0.150131 -398.150141 -398.141817 -398.140873 -398.183638  30.766 -1766.732137 -1777.506466 -1787.582378 -1644.514091
26945    gdb_26946              CC1=C(N=CN1)C1CO1       3.07406    1.391790    1.027500   3.4392   75.58 -0.2120  0.0265  0.2384  1141.9229  0.137231 -418.028680 -418.020555 -418.019611 -418.061855  30.045 -1702.785205 -1712.795856 -1722.278772 -1587.102665
26946    gdb_26947             Cc1c(nc[nH]1)N2CC2       2.97541    1.398560    1.033910   2.8573   80.65 -0.2040  0.0337  0.2377  1171.1229  0.149306 -398.143315 -398.135033 -398.134089 -398.176723  30.880 -1762.448760 -1773.249445 -1783.325357 -1640.174867
26947    gdb_26948                Cc1c(nco1)C2CC2       3.06236    1.289330    0.983250   1.6369   79.94 -0.2164  0.0106  0.2270  1220.3072  0.148581 -401.980148 -401.971911 -401.970966 -402.013503  30.536 -1820.935109 -1831.764659 -1841.839944 -1698.988148
26948    gdb_26949              CC1=C(N=CO1)C1CN1       3.11138    1.303280    0.989310   2.4136   76.45 -0.2204  0.0008  0.2211  1189.0363  0.137586 -418.021100 -418.013041 -418.012096 -418.054313  29.446 -1698.028686 -1708.080753 -1717.563042 -1582.369993
26949    gdb_26950              CC1=C(N=CO1)C1CO1       3.10692    1.395070    1.031110   1.2846   71.36 -0.2313  0.0013  0.2326  1123.4603  0.124667 -437.899496 -437.891597 -437.890653 -437.932540  28.737 -1633.992020 -1643.255936 -1652.145856 -1524.964842
26950    gdb_26951                Cc1c(nco1)N2CC2       3.07310    1.381290    1.035760   0.4488   76.54 -0.2228  0.0075  0.2303  1154.8888  0.136776 -418.014112 -418.006078 -418.005134 -418.047305  29.555 -1693.643653 -1703.711408 -1713.194324 -1577.972409
26951    gdb_26952             c1c[nH]c(c1C2CC2)N       2.95099    1.266480    0.957990   1.1360   83.38 -0.1878  0.0541  0.2418  1249.8479  0.161295 -382.088901 -382.080249 -382.079305 -382.122656  33.003 -1876.907657 -1888.365344 -1899.034252 -1748.474135
26952    gdb_26953              NC1=C(C=CN1)C1CN1       2.93389    1.380060    0.993290   3.3182   78.96 -0.1860  0.0471  0.2331  1176.7792  0.150468 -398.128405 -398.120016 -398.119072 -398.161601  31.947 -1753.092601 -1763.826143 -1773.902055 -1630.685675
26953    gdb_26954              NC1=C(C=CN1)C1CO1       3.03019    1.275980    0.959540   2.6243   76.27 -0.1992  0.0413  0.2405  1203.9694  0.137233 -418.011771 -418.003290 -418.002346 -418.045744  31.229 -1692.174655 -1701.961913 -1711.444829 -1576.992868
26954    gdb_26955                c1coc(c1C2CC2)N       2.99279    1.360880    0.988410   1.5173   78.77 -0.1807  0.0390  0.2197  1189.0686  0.148889 -401.960465 -401.952190 -401.951246 -401.993694  31.698 -1808.583849 -1819.389554 -1829.465466 -1686.557822
26955    gdb_26956              NC1=C(C=CO1)C1CN1       3.02049    1.371190    0.996320   2.1093   75.23 -0.1903  0.0308  0.2210  1158.5416  0.137933 -418.000057 -417.991996 -417.991052 -418.032950  30.638 -1684.824014 -1694.874826 -1704.357742 -1568.964518
26956    gdb_26957              NC1=C(C=CO1)C1CO1       3.13170    1.274140    0.967080   2.6014   72.55 -0.2090  0.0180  0.2270  1181.9269  0.124700 -437.882910 -437.874739 -437.873795 -437.916364  29.890 -1623.584156 -1632.677389 -1641.567309 -1514.814256
26957    gdb_26958                c1coc(c1N2CC2)N       3.09835    1.344290    1.012900   1.4311   77.06 -0.1799  0.0358  0.2157  1163.5721  0.137017 -417.992513 -417.984444 -417.983500 -418.025511  30.753 -1680.090087 -1690.135878 -1699.618794 -1564.296478
26958    gdb_26959              NC1=C(N=CN1)C1CO1       3.20833    1.411350    1.048220   3.3204   71.92 -0.1935  0.0353  0.2288  1102.8048  0.126602 -434.075460 -434.067644 -434.066700 -434.108091  29.558 -1583.535904 -1592.851275 -1601.741195 -1473.889374
26959    gdb_26960           c1[nH]c(c(n1)N2CC2)N       3.05380    1.398920    1.039960   2.5135   76.88 -0.1885  0.0394  0.2279  1141.5273  0.138598 -414.187885 -414.179818 -414.178873 -414.220811  30.504 -1641.812665 -1651.859084 -1661.341373 -1525.613686
26960    gdb_26961              c1nc(c(o1)N)C2CC2       3.15590    1.286550    0.986650   2.4698   76.62 -0.1928  0.0199  0.2127  1192.1152  0.137411 -418.024250 -418.016034 -418.015089 -418.057777  30.480 -1700.005340 -1709.958887 -1719.441176 -1584.543684
26961    gdb_26962              NC1=C(N=CO1)C1CN1       3.21340    1.298190    0.991910   3.2595   73.17 -0.1985  0.0111  0.2097  1161.6580  0.126496 -434.065542 -434.057530 -434.056586 -434.098757  29.414 -1577.312270 -1586.504649 -1595.394569 -1468.032205
26962    gdb_26963              NC1=C(N=CO1)C1CO1       3.28959    1.416270    1.056220   1.3107   68.25 -0.1998  0.0151  0.2150  1080.5642  0.113950 -453.948692 -453.941101 -453.940157 -453.981132  28.400 -1516.258782 -1524.826790 -1533.123714 -1413.229962
26963    gdb_26964              c1nc(c(o1)N)N2CC2       3.16595    1.382050    1.041620   1.4016   73.37 -0.1959  0.0166  0.2125  1125.2116  0.125967 -434.059672 -434.051854 -434.050910 -434.092416  29.298 -1573.628792 -1582.942908 -1591.832828 -1464.053171
26964    gdb_26965             c1c[nH]c(c1C2CC2)O       3.02123    1.261600    0.956990   0.9321   79.43 -0.1752  0.0578  0.2330  1230.4175  0.148328 -401.966212 -401.957567 -401.956622 -402.000324  32.566 -1812.190144 -1822.763670 -1832.838955 -1690.718206
26965    gdb_26966              OC1=C(C=CN1)C1CN1       3.01512    1.381800    0.999720   2.3802   74.85 -0.1879  0.0540  0.2419  1153.3288  0.137941 -418.007982 -417.999863 -417.998919 -418.040857  31.045 -1689.797023 -1699.811439 -1709.294355 -1573.926231
26966    gdb_26967              OC1=C(C=CN1)C1CO1       3.10792    1.266880    0.957380   2.2570   72.51 -0.1890  0.0497  0.2387  1186.4476  0.124447 -437.889260 -437.880937 -437.879993 -437.923124  30.678 -1627.568838 -1636.566690 -1645.456610 -1519.056217
26967    gdb_26968             c1c[nH]c(c1N2CC2)O       3.05496    1.355940    1.013620   0.5700   76.27 -0.1754  0.0586  0.2340  1159.6287  0.137113 -418.001369 -417.993293 -417.992349 -418.034220  31.103 -1685.647306 -1695.688705 -1705.171621 -1569.761454
26968    gdb_26969                c1coc(c1N2CC2)O       3.16250    1.328470    1.009390   1.4676   72.50 -0.1925  0.0311  0.2236  1151.1996  0.124045 -437.865895 -437.857830 -437.856886 -437.899159  30.018 -1612.907090 -1622.066839 -1630.956759 -1504.017964
26969    gdb_26970           c1[nH]c(c(n1)C2CC2)O       2.98783    1.414840    1.014260   2.4542   74.38 -0.1948  0.0457  0.2405  1148.2016  0.137724 -418.027585 -418.019547 -418.018603 -418.060533  30.616 -1702.098082 -1712.163327 -1721.646243 -1586.273099
26970    gdb_26971           c1[nH]c(c(n1)N2CC2)O       3.10880    1.396400    1.041730   1.5586   72.56 -0.1908  0.0401  0.2309  1120.7982  0.126147 -434.066353 -434.058589 -434.057645 -434.098947  29.507 -1577.821180 -1587.169181 -1596.059101 -1468.151432
26971    gdb_26972              Cc1c(cc[nH]1)CC#C       2.94506    1.217540    0.955100   2.1178   84.52 -0.1943  0.0421  0.2364  1249.0056  0.147127 -364.821598 -364.812429 -364.811485 -364.856091  33.929 -1858.119410 -1868.364749 -1878.440661 -1737.142577
26972    gdb_26973                 Cc1c(cco1)CC#C       3.06090    1.221700    0.949580   0.5193   80.14 -0.2115  0.0184  0.2299  1229.2840  0.134552 -384.691147 -384.682234 -384.681290 -384.725660  32.516 -1788.531172 -1798.048601 -1807.531517 -1674.304454
26973    gdb_26974              Cc1c(nc[nH]1)CC#C       3.05616    1.249400    0.953480   3.5725   80.19 -0.2123  0.0301  0.2424  1219.2460  0.135907 -380.884031 -380.875161 -380.874217 -380.918165  32.498 -1748.692508 -1758.236292 -1767.719208 -1633.867774
26974    gdb_26975                 Cc1c(nco1)CC#C       3.21750    1.250200    0.935850   1.4750   75.89 -0.2318  0.0051  0.2369  1205.3447  0.123349 -400.755169 -400.746529 -400.745585 -400.789381  31.177 -1680.101382 -1688.900940 -1697.790860 -1572.063157
26975    gdb_26976              Cc1c(cc[nH]1)CC#N       2.97915    1.230170    0.958880   4.5874   79.43 -0.2081  0.0292  0.2373  1217.1277  0.136956 -380.931618 -380.922825 -380.921881 -380.966101  31.715 -1778.553779 -1788.145881 -1797.628797 -1663.948045
26976    gdb_26977                 Cc1c(cco1)CC#N       3.10479    1.233400    0.951270   3.5513   75.20 -0.2258  0.0052  0.2311  1198.5719  0.124318 -400.799756 -400.791205 -400.790261 -400.834201  30.376 -1708.080126 -1716.935533 -1725.825453 -1600.188111
26977    gdb_26978              Cc1c(nc[nH]1)CC#N       3.08605    1.264030    0.957880   4.9912   75.13 -0.2274  0.0174  0.2448  1187.1271  0.125706 -396.993682 -396.985177 -396.984233 -397.027782  30.311 -1668.895326 -1677.778971 -1686.668891 -1560.426630
26978    gdb_26979                 Cc1c(nco1)CC#N       3.26200    1.266130    0.938650   2.7737   70.92 -0.2472 -0.0077  0.2396  1173.0629  0.113084 -416.863415 -416.855137 -416.854192 -416.897658  29.058 -1599.422550 -1607.560086 -1615.856383 -1497.781152
26979    gdb_26980                C#CCc1cc[nH]c1N       3.18374    1.243090    0.958780   1.3190   80.54 -0.1870  0.0492  0.2363  1208.3757  0.136412 -380.868416 -380.859541 -380.858597 -380.902140  33.459 -1738.893955 -1748.434602 -1757.917518 -1623.811942
26980    gdb_26981                   C#CCc1ccoc1N       3.30390    1.257350    0.959780   0.9955   76.82 -0.1822  0.0366  0.2188  1184.1691  0.123879 -400.740386 -400.731845 -400.730900 -400.773752  32.228 -1670.824916 -1679.686598 -1688.575891 -1562.255819
26981    gdb_26982                 C#CCc1c(ocn1)N       3.37442    1.288380    0.960270   2.2167   72.72 -0.1997  0.0181  0.2178  1156.7838  0.112580 -416.803530 -416.795211 -416.794266 -416.836860  30.872 -1561.844173 -1569.955982 -1578.252278 -1459.629860
26982    gdb_26983              c1c[nH]c(c1CC#N)N       3.30799    1.260960    0.950000   3.2020   75.64 -0.1897  0.0353  0.2251  1178.8373  0.126015 -396.977771 -396.969121 -396.968177 -397.011716  31.547 -1658.911030 -1667.703686 -1676.593606 -1550.345071
26983    gdb_26984                 c1coc(c1CC#N)N       3.33382    1.284360    0.970510   2.4438   71.84 -0.1951  0.0245  0.2196  1146.5920  0.113578 -416.849487 -416.841294 -416.840350 -416.882718  30.160 -1590.682604 -1598.873479 -1607.170403 -1488.406167
26984    gdb_26985            c1[nH]c(c(n1)CC#N)N       3.37732    1.296690    0.954360   3.5754   71.41 -0.2065  0.0250  0.2315  1148.2178  0.114805 -413.039884 -413.031568 -413.030624 -413.073869  30.045 -1549.283325 -1557.396389 -1565.693313 -1447.119840
26985    gdb_26986               c1nc(c(o1)N)CC#N       3.38018    1.321430    0.976100   1.8953   67.77 -0.2123  0.0062  0.2185  1116.5457  0.102249 -432.912258 -432.904293 -432.903349 -432.945380  28.838 -1481.467800 -1488.912567 -1496.616495 -1385.500339
26986    gdb_26987                C#CCc1cc[nH]c1O       3.45767    1.277630    0.954260   0.3447   76.50 -0.1792  0.0409  0.2201  1175.2852  0.123918 -400.749887 -400.741388 -400.740444 -400.783289  32.416 -1676.786879 -1685.674917 -1694.564837 -1568.240372
26987    gdb_26988              c1c[nH]c(c1CC#N)O       3.43656    1.307930    0.968540   3.0623   71.38 -0.1941  0.0231  0.2172  1137.7474  0.113611 -416.858335 -416.850170 -416.849226 -416.891639  30.353 -1596.234804 -1604.443249 -1612.740173 -1494.004175
26988    gdb_26989                Cc1cc[nH]c1CC#C       3.06337    1.192800    0.878430   1.1785   85.01 -0.1941  0.0452  0.2393  1304.2893  0.147021 -364.822597 -364.813406 -364.812462 -364.857412  33.819 -1858.746291 -1868.977826 -1879.053738 -1737.971517
26989    gdb_26990              Cc1c([nH]cn1)CC#C       3.19164    1.178430    0.888640   2.9780   80.71 -0.2116  0.0338  0.2454  1278.8494  0.135788 -380.884391 -380.875435 -380.874491 -380.919081  32.425 -1748.918411 -1758.408230 -1767.891146 -1634.442572
26990    gdb_26991                   Cc1ccoc1CC#C       2.95248    1.246980    0.956110   0.6625   80.39 -0.2136  0.0202  0.2338  1227.7201  0.134571 -384.689881 -384.680949 -384.680004 -384.724526  32.509 -1787.736745 -1797.242252 -1806.724540 -1673.592858
26991    gdb_26992                 Cc1c(ocn1)CC#C       2.91187    1.206340    0.949640   1.3180   76.62 -0.2353  0.0037  0.2390  1236.6592  0.123367 -400.753561 -400.744895 -400.743951 -400.787777  31.163 -1679.092347 -1687.875591 -1696.765511 -1571.056633
26992    gdb_26993                Cc1cc[nH]c1CC#N       3.02243    1.200840    0.888330   2.5360   80.00 -0.2104  0.0261  0.2365  1271.6322  0.136753 -380.930456 -380.921614 -380.920670 -380.965239  31.742 -1777.824613 -1787.385968 -1796.868884 -1663.407132
26993    gdb_26994              Cc1c([nH]cn1)CC#N       3.14388    1.185410    0.898260   1.9180   75.78 -0.2285  0.0152  0.2437  1246.9072  0.125488 -396.991459 -396.982869 -396.981925 -397.025972  30.376 -1667.500373 -1676.330680 -1685.220600 -1559.290839
26994    gdb_26995                   Cc1ccoc1CC#N       2.76382    1.230690    0.953830   4.3456   75.96 -0.2317  0.0016  0.2334  1226.9288  0.124385 -400.798330 -400.789802 -400.788858 -400.832788  30.347 -1707.185298 -1716.055137 -1724.945057 -1599.301440
26995    gdb_26996                 Cc1c(ocn1)CC#N       2.92289    1.209930    0.951070   3.3615   71.75 -0.2521 -0.0128  0.2393  1208.9505  0.113098 -416.860460 -416.852175 -416.851231 -416.894479  29.064 -1597.568261 -1605.701405 -1613.998329 -1495.786301
26996    gdb_26997              C#CCc1c(cc[nH]1)N       3.07542    1.201800    0.889000   1.1255   81.27 -0.1845  0.0464  0.2309  1271.1108  0.136173 -380.866240 -380.857152 -380.856207 -380.900741  33.587 -1737.528495 -1746.935483 -1756.417771 -1622.934057
26997    gdb_26998              C#CCc1c(nc[nH]1)N       3.29951    1.181420    0.890660   2.4898   77.14 -0.1891  0.0351  0.2243  1248.6582  0.125143 -396.931893 -396.923157 -396.922212 -396.965953  32.095 -1630.122172 -1638.860863 -1647.750155 -1521.628376
26998    gdb_26999                 C#CCc1c(cco1)N       3.22300    1.271370    0.953660   1.1932   77.05 -0.1894  0.0245  0.2139  1188.8300  0.124035 -400.736279 -400.727751 -400.726807 -400.769731  32.102 -1668.247737 -1677.117576 -1686.007496 -1559.732605
26999    gdb_27000                 C#CCc1c(nco1)N       3.30721    1.289100    0.960330   1.6230   72.79 -0.1990  0.0086  0.2076  1159.8671  0.112796 -416.802612 -416.794310 -416.793366 -416.835955  30.766 -1561.268120 -1569.390596 -1577.687520 -1459.061964
27000    gdb_27001              c1c[nH]c(c1N)CC#N       2.99999    1.212750    0.903340   3.8557   76.30 -0.2063  0.0271  0.2334  1237.2969  0.125997 -396.974722 -396.966041 -396.965097 -397.009011  31.393 -1656.997755 -1665.770959 -1674.660879 -1548.647659
27001    gdb_27002            c1[nH]c(c(n1)N)CC#N       3.00102    1.187220    0.935440   2.2064   72.60 -0.2070  0.0109  0.2178  1208.7699  0.114853 -413.039218 -413.030826 -413.029882 -413.073366  30.101 -1548.865404 -1556.930778 -1565.227702 -1446.804203
27002    gdb_27003                 c1coc(c1N)CC#N       3.23437    1.294980    0.964990   2.6166   72.10 -0.2031  0.0094  0.2125  1152.4392  0.113723 -416.844523 -416.836340 -416.835396 -416.877829  30.048 -1587.567650 -1595.764800 -1604.061724 -1485.338276
27003    gdb_27004               c1nc(c(o1)CC#N)N       3.32183    1.315480    0.972870   2.4284   67.92 -0.2128 -0.0058  0.2069  1122.5123  0.102461 -432.910010 -432.902068 -432.901124 -432.943160  28.719 -1480.057160 -1487.516360 -1495.220288 -1384.107269
27004    gdb_27005              C#CCc1c(cc[nH]1)O       3.39909    1.273090    0.948610   3.1000   77.13 -0.1841  0.0355  0.2195  1181.8164  0.123801 -400.744373 -400.735744 -400.734799 -400.777932  32.589 -1673.326795 -1682.133256 -1691.022548 -1564.878807
27005    gdb_27006              C#CCc1c(nc[nH]1)O       3.35996    1.178400    0.892860   2.2580   73.11 -0.1971  0.0302  0.2273  1227.2342  0.112886 -416.813278 -416.804899 -416.803955 -416.847179  30.936 -1567.961131 -1576.035289 -1584.332213 -1466.105125
27006    gdb_27007                 C#CCc1c(nco1)O       3.07697    1.198020    0.950400   0.4993   69.52 -0.2205 -0.0019  0.2186  1191.7778  0.100280 -436.680278 -436.672111 -436.671167 -436.713821  29.710 -1496.773372 -1504.092010 -1511.795938 -1401.430282
27007    gdb_27008              c1c[nH]c(c1O)CC#N       3.07512    1.206830    0.902030   3.5067   72.49 -0.2012  0.0266  0.2278  1217.1910  0.113330 -416.853359 -416.844853 -416.843909 -416.887420  30.745 -1593.112319 -1601.106784 -1609.403708 -1491.356715
27008    gdb_27009            c1[nH]c(c(n1)O)CC#N       3.26673    1.186010    0.907460   2.2004   68.35 -0.2144  0.0121  0.2265  1194.6240  0.102571 -432.920815 -432.912800 -432.911855 -432.954466  28.882 -1486.837395 -1494.250786 -1501.954087 -1391.201886
27009    gdb_27010               c1nc(c(o1)CC#N)O       3.08337    1.203030    0.953970   3.8321   64.72 -0.2372 -0.0175  0.2198  1162.7787  0.090052 -452.787634 -452.779870 -452.778926 -452.820943  27.558 -1415.536057 -1422.218401 -1429.329333 -1326.423504
27010    gdb_27011             CC1=C(NC(=N)O1)C#C       2.93328    1.327050    0.918920   3.1188   81.06 -0.1930 -0.0175  0.1755  1208.0104  0.111123 -416.812176 -416.803293 -416.802349 -416.845886  32.368 -1567.269616 -1575.027510 -1583.324434 -1465.293756
27011    gdb_27012        Cc1c([nH]c(=O)[nH]1)C#C       2.90098    1.310290    0.907720   3.5459   80.10 -0.1933 -0.0088  0.1844  1211.7392  0.112284 -416.849365 -416.840683 -416.839739 -416.882477  32.195 -1590.606048 -1598.490071 -1606.786995 -1488.254938
27012    gdb_27013           Cc1c([nH]c(=O)o1)C#C       2.94131    1.327330    0.919830   4.3154   75.22 -0.2138 -0.0230  0.1908  1185.8200  0.099671 -436.721149 -436.712743 -436.711799 -436.754127  30.790 -1522.420293 -1529.588956 -1537.292884 -1426.722660
27013    gdb_27014             CC1=C(OC(=N)N1)C#C       2.84350    1.359390    0.925020   3.4957   82.59 -0.1927 -0.0148  0.1779  1203.0720  0.111496 -416.811915 -416.803257 -416.802313 -416.845038  32.130 -1567.105836 -1575.004919 -1583.301843 -1464.761628
27014    gdb_27015             CC1=C(OC(=N)N1)C#N       2.87584    1.360800    0.929070   4.5458   75.77 -0.2184 -0.0378  0.1806  1174.9270  0.101422 -432.914585 -432.906395 -432.905450 -432.947458  29.775 -1482.928014 -1490.231591 -1497.934892 -1386.804303
27015    gdb_27016             CC1=C(OC(=N)O1)C#C       2.88089    1.377150    0.937190   3.6741   77.01 -0.2175 -0.0289  0.1886  1177.0251  0.099182 -436.682335 -436.674104 -436.673160 -436.715165  30.371 -1498.064158 -1505.342635 -1513.046563 -1402.273655
27016    gdb_27017             CC1=C(OC(=N)O1)C#N       2.90954    1.379090    0.941100   2.2705   70.62 -0.2447 -0.0533  0.1914  1149.3237  0.088872 -452.782721 -452.774867 -452.773923 -452.815393  28.228 -1412.453106 -1419.078973 -1426.189905 -1322.940829
27017    gdb_27018           Cc1c(oc(=O)[nH]1)C#C       2.85807    1.359500    0.926610   5.1116   76.26 -0.2122 -0.0213  0.1909  1180.6566  0.099850 -436.719711 -436.711389 -436.710444 -436.752572  30.630 -1521.517935 -1528.739308 -1536.442609 -1425.746884
27018    gdb_27019              Cc1c(oc(=O)o1)C#C       2.89155    1.378230    0.938810   4.8744   71.36 -0.2354 -0.0356  0.1997  1155.4365  0.087341 -456.590556 -456.582543 -456.581599 -456.623263  29.115 -1452.742948 -1459.269669 -1466.380601 -1363.612825
27019    gdb_27020              Cc1c(oc(=O)o1)C#N       2.92110    1.379790    0.942640   3.9431   65.14 -0.2669 -0.0611  0.2058  1128.0918  0.077010 -472.689827 -472.682189 -472.681245 -472.722357  27.008 -1366.432223 -1372.305080 -1378.823016 -1283.568404
27020    gdb_27021             NC1=C(NC(=N)O1)C#C       3.06468    1.324320    0.926680   3.7392   78.08 -0.1795 -0.0008  0.1787  1176.6241  0.100452 -432.859050 -432.850496 -432.849552 -432.891930  32.157 -1448.079301 -1455.154465 -1462.858393 -1351.959983
27021    gdb_27022        C#Cc1c([nH]c(=O)[nH]1)N       3.02720    1.306270    0.914280   4.0871   76.90 -0.1814  0.0025  0.1839  1181.0299  0.101252 -432.895259 -432.886633 -432.885689 -432.928216  32.163 -1470.800775 -1477.830758 -1485.534686 -1374.729774
27022    gdb_27023           C#Cc1c(oc(=O)[nH]1)N       3.07180    1.323920    0.926110   4.3961   72.38 -0.1925 -0.0043  0.1882  1155.7815  0.088569 -452.769255 -452.760854 -452.759910 -452.802125  30.979 -1404.003069 -1410.285689 -1417.396621 -1314.615040
27023    gdb_27024             NC1=C(OC(=N)N1)C#C       2.95744    1.356900    0.932040   4.0641   79.28 -0.1844 -0.0021  0.1823  1171.9991  0.100780 -432.858373 -432.849951 -432.849007 -432.891105  31.816 -1447.654478 -1454.812473 -1462.516401 -1351.442288
27024    gdb_27025             NC1=C(OC(=N)N1)C#N       2.99309    1.359840    0.936510   5.1342   72.44 -0.2089 -0.0216  0.1872  1143.2662  0.090730 -448.962404 -448.954444 -448.953500 -448.994923  29.484 -1364.330695 -1370.889419 -1378.000351 -1274.362220
27025    gdb_27026             NC1=C(OC(=N)O1)C#C       3.00096    1.374680    0.943750   3.9920   74.14 -0.1993 -0.0094  0.1898  1146.8487  0.088236 -452.730575 -452.722443 -452.721499 -452.763171  30.415 -1379.731021 -1386.182441 -1393.293373 -1290.171054
27026    gdb_27027             NC1=C(OC(=N)O1)C#N       3.03024    1.378420    0.948070   3.5464   67.61 -0.2252 -0.0297  0.1955  1118.4327  0.078077 -468.833177 -468.825478 -468.824534 -468.865550  28.205 -1295.510528 -1301.344479 -1307.862415 -1212.188001
27027    gdb_27028           C#Cc1c([nH]c(=O)o1)N       2.97284    1.356790    0.933350   5.7239   73.15 -0.1993 -0.0087  0.1906  1149.9378  0.089006 -452.765887 -452.757734 -452.756790 -452.798449  30.433 -1401.889619 -1408.327861 -1415.438793 -1312.308317
27028    gdb_27029              C#Cc1c(oc(=O)o1)N       3.00993    1.376050    0.945240   5.4257   68.58 -0.2124 -0.0160  0.1964  1125.4041  0.076386 -472.638757 -472.630857 -472.629913 -472.671193  29.170 -1334.385338 -1340.093788 -1346.611724 -1251.462534
27029    gdb_27030            C(#N)c1c(oc(=O)o1)N       3.04002    1.379680    0.949570   5.1518   62.23 -0.2405 -0.0369  0.2036  1097.2245  0.066155 -488.740365 -488.732867 -488.731923 -488.772595  27.047 -1249.541101 -1254.612629 -1260.537569 -1172.866404
27030    gdb_27031        C#Cc1c([nH]c(=O)[nH]1)O       3.10492    1.301930    0.917300   3.7265   72.21 -0.1885  0.0008  0.1894  1159.7940  0.088644 -452.772239 -452.763796 -452.762851 -452.805142  31.164 -1405.875556 -1412.131821 -1419.242125 -1316.508234
27031    gdb_27032           C#Cc1c(oc(=O)[nH]1)O       3.02978    1.335760    0.927050   2.5331   67.72 -0.2044 -0.0078  0.1966  1138.2098  0.076046 -472.643068 -472.634879 -472.633935 -472.675821  29.806 -1337.090530 -1342.617629 -1349.135565 -1254.366646
27032    gdb_27033              C#Cc1c(oc(=O)o1)O       2.97991    1.386920    0.946430   3.6991   64.12 -0.2250 -0.0205  0.2045  1107.6396  0.063728 -492.511222 -492.503455 -492.502511 -492.543681  28.056 -1266.626917 -1271.530272 -1277.455212 -1190.456109
27033    gdb_27034            C(#N)c1c(oc(=O)o1)O       3.00671    1.391100    0.951070   4.5284   57.95 -0.2580 -0.0458  0.2122  1079.7361  0.053646 -508.611044 -508.603779 -508.602834 -508.643170  25.710 -1180.661949 -1184.991133 -1190.322450 -1110.659555
27034    gdb_27035        Cc1c([nH]c(=O)[nH]1)C=O       2.36409    1.462900    0.908810   5.0695   74.90 -0.2149 -0.0525  0.1623  1201.3714  0.113190 -454.033201 -454.024893 -454.023949 -454.066244  30.247 -1569.288940 -1577.407024 -1585.703948 -1466.638508
27035    gdb_27036           Cc1c([nH]c(=O)o1)C=O       2.42228    1.470180    0.920130   3.8652   69.98 -0.2357 -0.0677  0.1680  1176.1346  0.100384 -473.903490 -473.895376 -473.894432 -473.936456  29.085 -1500.165059 -1507.516326 -1515.220254 -1404.203872
27036    gdb_27037             CC1=C(OC(=N)N1)C=O       2.37090    1.490700    0.920500   5.5378   76.95 -0.2149 -0.0534  0.1615  1198.4295  0.112227 -453.991619 -453.983255 -453.982310 -454.024757  30.348 -1543.195861 -1551.278804 -1559.575101 -1440.605042
27037    gdb_27038             CC1=C(OC(=N)O1)C=O       2.43125    1.496700    0.931770   3.8295   71.26 -0.2399 -0.0694  0.1705  1173.0931  0.099656 -473.860228 -473.852167 -473.851222 -473.893188  28.875 -1473.017764 -1480.402290 -1488.105591 -1377.052813
27038    gdb_27039           Cc1c(oc(=O)[nH]1)C=O       2.37832    1.491300    0.921840   7.1364   70.52 -0.2383 -0.0608  0.1775  1177.1479  0.100412 -473.897794 -473.889686 -473.888741 -473.930756  29.021 -1496.590767 -1503.945800 -1511.649101 -1400.627071
27039    gdb_27040              Cc1c(oc(=O)o1)C=O       2.43508    1.499500    0.933420   5.5821   65.56 -0.2632 -0.0764  0.1868  1152.2785  0.087717 -493.767191 -493.759318 -493.758374 -493.800048  27.714 -1426.907148 -1433.521093 -1440.632025 -1337.615127
27040    gdb_27041      C(=O)c1c([nH]c(=O)[nH]1)N       2.43546    1.460530    0.914180   6.0150   71.98 -0.2020 -0.0386  0.1634  1170.0713  0.102168 -470.080804 -470.072629 -470.071685 -470.113533  30.256 -1450.556079 -1457.868442 -1465.572370 -1354.085983
27041    gdb_27042         C(=O)c1c(oc(=O)[nH]1)N       2.49732    1.469530    0.925650   4.9347   67.49 -0.2147 -0.0469  0.1678  1144.9200  0.089400 -489.954750 -489.946764 -489.945820 -489.987387  29.219 -1383.726998 -1390.269407 -1397.380339 -1293.936736
27042    gdb_27043             NC1=C(OC(=N)N1)C=O       2.45747    1.481000    0.925330   6.4498   73.86 -0.2065 -0.0386  0.1679  1167.8730  0.101417 -470.039981 -470.031851 -470.030907 -470.072691  30.136 -1424.939280 -1432.279880 -1439.983808 -1328.457261
27043    gdb_27044             NC1=C(OC(=N)O1)C=O       2.52444    1.486240    0.936080   7.3669   68.75 -0.2230 -0.0486  0.1744  1143.9694  0.088576 -489.909692 -489.901771 -489.900827 -489.942319  28.979 -1355.452698 -1362.035895 -1369.146827 -1265.656160
27044    gdb_27045         C(=O)c1c([nH]c(=O)o1)N       2.46217    1.483190    0.926780   8.0661   67.72 -0.2242 -0.0462  0.1780  1146.5189  0.089511 -489.945878 -489.937979 -489.937034 -489.978438  28.871 -1378.159739 -1384.756741 -1391.867045 -1288.321158
27045    gdb_27046            C(=O)c1c(oc(=O)o1)N       2.52658    1.490860    0.938090   6.8221   63.13 -0.2389 -0.0550  0.1840  1122.1396  0.076765 -509.818485 -509.810768 -509.809823 -509.850977  27.777 -1310.490423 -1316.313079 -1322.830388 -1227.346736
27046    gdb_27047         C(=O)c1c(oc(=O)[nH]1)O       2.51137    1.473270    0.928550   3.4451   62.48 -0.2289 -0.0539  0.1750  1124.4232  0.077106 -509.829171 -509.821476 -509.820532 -509.861647  27.771 -1317.195984 -1323.032445 -1329.550381 -1234.042257
27047    gdb_27048            C(=O)c1c(oc(=O)o1)O       2.54128    1.494450    0.941050   5.5587   58.26 -0.2552 -0.0627  0.1925  1101.9048  0.064399 -529.691225 -529.683758 -529.682814 -529.723620  26.373 -1242.904566 -1247.995547 -1253.920487 -1166.437575
27048    gdb_27049              Cc1c(cc[nH]1)CC=O       2.94823    1.220010    0.941560   3.2375   80.84 -0.2011 -0.0121  0.1890  1241.5280  0.147377 -402.003363 -401.994311 -401.993367 -402.038011  32.555 -1835.502731 -1845.820861 -1855.896773 -1714.367138
27049    gdb_27050                 Cc1c(cco1)CC=O       3.01965    1.210250    0.936870   2.2517   76.35 -0.2180 -0.0221  0.1959  1228.0687  0.134756 -421.872116 -421.863310 -421.862365 -421.906700  31.200 -1765.414995 -1774.998940 -1784.481229 -1650.976807
27050    gdb_27051              Cc1c(nc[nH]1)CC=O       2.95849    1.247970    0.953400   3.9497   76.39 -0.2170 -0.0164  0.2006  1211.4817  0.136133 -418.065275 -418.056471 -418.055527 -418.099774  31.151 -1725.748896 -1735.333469 -1744.816385 -1610.897179
27051    gdb_27052                 Cc1c(nco1)CC=O       2.94551    1.127820    0.889080   2.7961   72.15 -0.2334 -0.0229  0.2105  1275.4019  0.123263 -437.935553 -437.926871 -437.925927 -437.970667  30.014 -1656.618112 -1665.390688 -1674.280608 -1548.889877
27052    gdb_27053              Cc1c(nc[nH]1)NC=N       3.01473    1.362750    0.972840   1.3115   79.53 -0.1891  0.0270  0.2161  1181.8131  0.138524 -414.235727 -414.227268 -414.226324 -414.269301  31.289 -1671.833951 -1681.634386 -1691.117302 -1556.041597
27053    gdb_27054                 Cc1c(nco1)NC=N       3.09067    1.359980    0.958200   1.4173   75.48 -0.2041  0.0037  0.2078  1171.4349  0.125951 -434.106448 -434.098182 -434.097238 -434.140453  29.999 -1602.981153 -1612.014145 -1620.904065 -1494.196820
27054    gdb_27055              Cc1c(cc[nH]1)NC=O       3.04739    1.246940    0.890120   5.1314   80.12 -0.1893  0.0210  0.2102  1257.0000  0.136961 -418.073650 -418.064846 -418.063902 -418.107834  31.932 -1731.004284 -1740.588857 -1750.071773 -1615.954902
27055    gdb_27056                 Cc1c(cco1)NC=O       3.16330    1.235860    0.893610   3.4801   75.83 -0.2058  0.0043  0.2101  1237.2819  0.124370 -437.943396 -437.934803 -437.933859 -437.978335  30.427 -1661.539666 -1670.368090 -1679.258010 -1553.701616
27056    gdb_27057              Cc1c(nc[nH]1)NC=O       3.08309    1.365370    0.966110   3.0586   74.90 -0.2041  0.0113  0.2154  1160.2322  0.126287 -434.139358 -434.131080 -434.130135 -434.173107  30.061 -1623.632474 -1632.657936 -1641.547229 -1514.687499
27057    gdb_27058                 Cc1c(nco1)NC=O       3.14609    1.367270    0.959170   1.8440   70.73 -0.2208 -0.0100  0.2108  1145.3800  0.113635 -454.009196 -454.001093 -454.000148 -454.044464  28.781 -1554.225586 -1562.472310 -1570.768606 -1452.971362
27058    gdb_27059               CC1=C(OC=N)C=CN1       3.19303    1.135900    0.863670   4.4593   79.38 -0.2021  0.0230  0.2251  1309.6944  0.136209 -418.041161 -418.032292 -418.031347 -418.075565  31.905 -1710.617144 -1720.160929 -1729.643217 -1595.705814
27059    gdb_27060               CC1=C(OC=N)C=CO1       3.29549    1.124290    0.862560   2.7565   75.37 -0.2183  0.0049  0.2232  1294.4124  0.123663 -437.908898 -437.900334 -437.899390 -437.943067  30.446 -1639.891860 -1648.738482 -1657.628402 -1531.570629
27060    gdb_27061               CC1=C(OC=N)N=CN1       3.32633    1.151510    0.859990   4.8743   76.47 -0.2058  0.0179  0.2237  1291.0325  0.125124 -434.107178 -434.098484 -434.097540 -434.142620  30.441 -1603.439235 -1612.203653 -1621.093573 -1495.556632
27061    gdb_27062               CC1=C(OC=N)N=CO1       3.44447    1.137380    0.859630   2.5386   72.49 -0.2237 -0.0075  0.2162  1275.8782  0.112507 -453.975833 -453.967392 -453.966447 -454.010806  29.123 -1533.290004 -1541.324629 -1549.620925 -1431.850664
27062    gdb_27063              Cc1c(cc[nH]1)OC=O       3.18075    1.136310    0.868840   5.4712   73.90 -0.2117  0.0061  0.2178  1279.1185  0.123954 -437.944660 -437.935968 -437.935024 -437.979005  30.862 -1662.332837 -1671.099138 -1679.989058 -1554.122047
27063    gdb_27064                 Cc1c(cco1)OC=O       3.27460    1.125110    0.868190   3.2233   69.94 -0.2289 -0.0093  0.2196  1263.6414  0.111306 -457.811708 -457.803280 -457.802336 -457.846009  29.464 -1591.175199 -1599.218609 -1607.515533 -1489.674363
27064    gdb_27065              Cc1c(nc[nH]1)OC=O       3.30380    1.149000    0.865900   6.5287   70.65 -0.2211  0.0063  0.2275  1261.1540  0.112865 -454.009189 -454.000781 -453.999836 -454.043107  29.420 -1554.221194 -1562.276527 -1570.572823 -1452.119832
27065    gdb_27066                 Cc1c(nco1)OC=O       3.42741    1.133170    0.863060   3.9955   66.88 -0.2395 -0.0147  0.2247  1248.0499  0.100176 -473.877190 -473.868991 -473.868047 -473.911097  28.157 -1483.661572 -1490.959501 -1498.663429 -1388.290871
27066    gdb_27067              c1c[nH]c(c1CC=O)N       3.03651    1.298380    0.991240   2.3929   77.53 -0.1883 -0.0199  0.1684  1171.9636  0.136738 -418.050410 -418.041705 -418.040760 -418.084004  32.140 -1716.420975 -1726.067671 -1735.549959 -1601.001362
27067    gdb_27068                 c1coc(c1CC=O)N       3.19075    1.304810    0.987550   1.9602   73.92 -0.1875 -0.0266  0.1610  1150.7430  0.124021 -437.920759 -437.912344 -437.911400 -437.954002  31.106 -1647.334744 -1656.274865 -1665.164785 -1538.432440
27068    gdb_27069               c1nc(c(o1)N)CC=O       3.17315    1.350040    1.006190   1.3636   69.54 -0.2038 -0.0338  0.1700  1116.0083  0.112683 -453.983335 -453.975105 -453.974160 -454.016578  29.752 -1537.997576 -1546.164606 -1554.460902 -1435.472646
27069    gdb_27070            c1[nH]c(c(n1)NC=N)N       3.18588    1.392320    0.984030   1.1450   75.99 -0.1764  0.0234  0.1998  1141.1717  0.128116 -430.286826 -430.278830 -430.277885 -430.319680  30.455 -1555.294862 -1564.496654 -1573.385946 -1445.428076
27070    gdb_27071               c1nc(c(o1)N)NC=N       3.24270    1.411780    1.000630   1.5042   72.43 -0.1777  0.0158  0.1934  1111.5489  0.115241 -450.159038 -450.151246 -450.150302 -450.191627  29.421 -1487.377680 -1495.818931 -1504.115855 -1384.082169
27071    gdb_27072              c1c[nH]c(c1NC=O)N       3.08027    1.262290    0.899730   6.0147   76.12 -0.1898  0.0244  0.2141  1222.4644  0.126444 -434.120149 -434.111765 -434.110821 -434.153283  31.340 -1611.578654 -1620.537600 -1629.427520 -1502.247761
27072    gdb_27073                 c1coc(c1NC=O)N       3.18975    1.254580    0.904800   3.8679   71.73 -0.2066  0.0054  0.2120  1201.0773  0.114090 -453.992284 -453.984222 -453.983278 -454.025282  29.698 -1543.613154 -1551.885605 -1560.182529 -1440.934484
27073    gdb_27074            c1[nH]c(c(n1)NC=O)N       3.24762    1.395600    0.983940   2.4824   71.49 -0.1878  0.0096  0.1975  1117.6052  0.115850 -450.189223 -450.181395 -450.180451 -450.222103  29.314 -1506.319039 -1514.737700 -1523.034624 -1403.206133
27074    gdb_27075               c1nc(c(o1)N)NC=O       3.28697    1.421960    1.007010   1.0506   67.77 -0.1914  0.0024  0.1937  1084.5746  0.102986 -470.060740 -470.053128 -470.052184 -470.093267  28.282 -1437.965739 -1445.631389 -1453.335317 -1341.368886
27075    gdb_27076               NC1=C(OC=N)C=CN1       3.29079    1.132650    0.865890   3.3472   75.31 -0.1929  0.0228  0.2157  1283.2255  0.125408 -434.085466 -434.076746 -434.075801 -434.119584  31.561 -1589.814759 -1598.562862 -1607.452155 -1481.101335
27076    gdb_27077               NC1=C(OC=N)C=CO1       3.38691    1.132120    0.882270   2.0061   71.25 -0.1953  0.0135  0.2087  1253.1957  0.112704 -453.954597 -453.946158 -453.945214 -453.988718  30.336 -1519.964222 -1528.000103 -1536.297027 -1417.990245
27077    gdb_27078               NC1=C(OC=N)N=CN1       3.41307    1.146770    0.862290   3.6935   71.75 -0.2085  0.0189  0.2274  1264.6252  0.114147 -450.151069 -450.142359 -450.141415 -450.187507  30.042 -1482.377061 -1490.242259 -1498.539183 -1381.496832
27078    gdb_27079               NC1=C(OC=N)N=CO1       3.53121    1.141490    0.871770   2.1557   68.76 -0.2057 -0.0001  0.2056  1239.8552  0.101565 -470.019408 -470.011169 -470.010225 -470.053287  28.963 -1412.029537 -1419.301739 -1427.005667 -1316.281076
27079    gdb_27080              c1c[nH]c(c1OC=O)N       3.28660    1.130990    0.868480   4.6025   70.05 -0.2001  0.0049  0.2050  1255.1123  0.113092 -453.988829 -453.980272 -453.979328 -454.022822  30.579 -1541.445111 -1549.406945 -1557.703869 -1439.390812
27080    gdb_27081                 c1coc(c1OC=O)N       3.38905    1.133810    0.886280   3.2631   66.15 -0.2024 -0.0025  0.1999  1223.1768  0.100406 -473.857668 -473.849405 -473.848461 -473.891583  29.383 -1471.411341 -1478.669110 -1486.373038 -1376.045661
27081    gdb_27082            c1[nH]c(c(n1)OC=O)N       3.39847    1.144910    0.868070   5.5661   66.51 -0.2157  0.0044  0.2201  1234.4112  0.101927 -470.052815 -470.044471 -470.043527 -470.086802  29.093 -1432.992730 -1440.199043 -1447.902971 -1337.312040
27082    gdb_27083               c1nc(c(o1)N)OC=O       3.51781    1.136950    0.875470   4.1278   63.38 -0.2153 -0.0063  0.2089  1212.2224  0.089165 -489.921383 -489.913324 -489.912380 -489.954998  28.052 -1362.788906 -1369.285506 -1376.396438 -1273.612347
27083    gdb_27084              c1c[nH]c(c1CC=O)O       3.13864    1.378910    1.031170   1.7255   73.94 -0.1839 -0.0364  0.1475  1115.7587  0.124582 -437.932844 -437.924683 -437.923738 -437.965716  30.579 -1654.918191 -1664.017699 -1672.906991 -1545.783080
27084    gdb_27085            c1[nH]c(c(n1)NC=N)O       3.45004    1.088950    0.830050   4.9137   74.42 -0.1867  0.0257  0.2124  1301.1722  0.114268 -450.155885 -450.147438 -450.146494 -450.189476  30.622 -1485.399144 -1493.429377 -1501.726301 -1382.732397
27085    gdb_27086              c1c[nH]c(c1NC=O)O       3.13666    1.253520    0.898610   4.9466   71.77 -0.1908  0.0215  0.2123  1203.2727  0.113507 -453.995085 -453.986759 -453.985815 -454.028313  30.691 -1545.370807 -1553.477596 -1561.774520 -1442.836464
27086    gdb_27087            c1[nH]c(c(n1)NC=O)O       3.37576    1.447400    1.013040   1.7322   67.42 -0.1882  0.0007  0.1889  1072.2861  0.103499 -470.075119 -470.067800 -470.066856 -470.107421  27.562 -1446.988691 -1454.838201 -1462.542129 -1350.250648
27087    gdb_27088               OC1=C(OC=N)C=CN1       3.29408    1.444530    1.011290   1.1493   71.14 -0.1735  0.0029  0.1764  1098.4089  0.113834 -453.976711 -453.969072 -453.968128 -454.009481  29.156 -1533.840956 -1542.378844 -1550.675768 -1431.019214
27088    gdb_27089               OC1=C(OC=N)N=CN1       3.47484    1.147570    0.869830   3.8116   67.83 -0.1985  0.0198  0.2183  1238.2544  0.101645 -470.026302 -470.018071 -470.017127 -470.060027  29.371 -1416.355584 -1423.632806 -1431.336734 -1320.510487
27089    gdb_27090              c1c[nH]c(c1OC=O)O       3.34812    1.132800    0.876930   4.1414   65.54 -0.1995  0.0011  0.2006  1229.4187  0.100457 -473.865946 -473.857660 -473.856716 -473.899591  29.817 -1476.605861 -1483.849197 -1491.553125 -1381.070753
27090    gdb_27091            c1[nH]c(c(n1)OC=O)O       3.46123    1.143330    0.872900   5.2705   62.43 -0.2110  0.0023  0.2133  1210.9601  0.089350 -489.928435 -489.920424 -489.919480 -489.961792  28.328 -1367.214099 -1373.740820 -1380.851752 -1277.875643
27091    gdb_27092                Cc1cc[nH]c1CC=O       2.84370    1.212350    0.904790   1.1769   81.96 -0.2032 -0.0266  0.1766  1279.9222  0.147207 -402.002428 -401.993238 -401.992293 -402.037992  32.559 -1834.916010 -1845.147544 -1855.222828 -1714.355216
27092    gdb_27093              Cc1c([nH]cn1)CC=O       3.09903    1.243200    0.901180   3.2358   76.06 -0.2103 -0.0406  0.1697  1248.0869  0.135838 -418.066913 -418.058154 -418.057210 -418.101636  30.948 -1726.776756 -1736.389567 -1745.872483 -1612.065601
27093    gdb_27094                   Cc1ccoc1CC=O       2.92409    1.211600    0.928710   2.2484   77.07 -0.2189 -0.0272  0.1917  1241.0168  0.134681 -421.871242 -421.862379 -421.861435 -421.906219  31.240 -1764.866552 -1774.414729 -1783.897645 -1650.674975
27094    gdb_27095                 Cc1c(ocn1)CC=O       2.92866    1.138420    0.892480   1.7215   72.60 -0.2352 -0.0344  0.2008  1271.6591  0.123088 -437.933895 -437.925148 -437.924204 -437.969213  30.104 -1655.577702 -1664.309490 -1673.199410 -1547.977479
27095    gdb_27096               CC1=C(NC=C1)OC=N       3.13942    1.188530    0.904690   2.6831   78.30 -0.2051  0.0146  0.2197  1267.0076  0.136010 -418.039864 -418.030950 -418.030006 -418.074450  31.983 -1709.803265 -1719.318812 -1728.801728 -1595.006141
27096    gdb_27097                Cc1cc[nH]c1OC=O       3.14035    1.185020    0.902200   3.2283   73.32 -0.2134 -0.0054  0.2080  1244.1164  0.123768 -437.942770 -437.934061 -437.933116 -437.976975  30.986 -1661.146845 -1669.902478 -1678.791770 -1552.848204
27097    gdb_27098                   Cc1ccoc1NC=N       2.88318    1.384060    1.022840   2.1323   78.93 -0.1947  0.0118  0.2065  1162.2708  0.136528 -418.039116 -418.030358 -418.029414 -418.073485  31.700 -1709.333888 -1718.947326 -1728.430242 -1594.400595
27098    gdb_27099                 Cc1c(ocn1)NC=N       2.72726    1.355150    1.071220   3.5048   72.94 -0.2354  0.0060  0.2413  1146.6861  0.125002 -434.100609 -434.091979 -434.091035 -434.135167  30.437 -1599.317128 -1608.121707 -1617.011627 -1490.879808
27099    gdb_27100               CC1=C(NC=N1)OC=N       3.25463    1.184030    0.908070   2.4734   74.28 -0.2210  0.0060  0.2270  1242.9864  0.124737 -434.099709 -434.091075 -434.090131 -434.134057  30.546 -1598.752370 -1607.554439 -1616.444359 -1490.183273
27100    gdb_27101              Cc1c([nH]cn1)OC=O       3.25172    1.178900    0.905450   2.6105   69.35 -0.2303 -0.0142  0.2161  1220.9142  0.112463 -454.002140 -453.993707 -453.992763 -454.036104  29.564 -1549.797883 -1557.837528 -1566.134452 -1447.725386
27101    gdb_27102                Cc1cc[nH]c1NC=O       3.01383    1.316340    0.921470   2.3861   81.00 -0.1862  0.0014  0.1875  1225.2573  0.137223 -418.078862 -418.070264 -418.069320 -418.112717  31.473 -1734.274861 -1743.988701 -1753.471617 -1619.019028
27102    gdb_27103              Cc1c([nH]cn1)NC=O       3.19196    1.296910    0.927510   2.8419   76.37 -0.2027 -0.0071  0.1956  1201.1277  0.125812 -434.139933 -434.131478 -434.130533 -434.174661  30.111 -1623.993292 -1632.907685 -1641.796977 -1515.662648
27103    gdb_27104                   Cc1ccoc1NC=O       2.94706    1.383320    1.010580   2.8505   74.65 -0.2082 -0.0024  0.2057  1144.6088  0.124419 -437.941479 -437.932995 -437.932051 -437.975576  30.402 -1660.336731 -1669.233553 -1678.123473 -1551.970319
27104    gdb_27105                 Cc1c(ocn1)NC=O       3.01101    1.392520    1.010930   3.7964   70.49 -0.2247 -0.0138  0.2108  1121.9706  0.113020 -454.003045 -453.994763 -453.993818 -454.036886  29.184 -1550.365779 -1558.500178 -1566.796474 -1448.216098
27105    gdb_27106               CC1=C(OC=N)OC=C1       3.15030    1.188530    0.889940   2.9982   75.24 -0.2157  0.0070  0.2227  1269.9537  0.123629 -437.909687 -437.901074 -437.900130 -437.944056  30.486 -1640.386965 -1649.202839 -1658.092759 -1532.191235
27106    gdb_27107               CC1=C(OC=N)OC=N1       3.28726    1.172010    0.896250   2.3267   70.83 -0.2362 -0.0032  0.2330  1247.0243  0.112169 -453.970354 -453.961920 -453.960976 -454.004876  29.217 -1529.851882 -1537.890900 -1546.187824 -1428.129535
27107    gdb_27108                   Cc1ccoc1OC=O       3.11372    1.190080    0.899550   3.7630   69.56 -0.2291 -0.0110  0.2182  1237.5039  0.111299 -457.811723 -457.803271 -457.802327 -457.846270  29.463 -1591.184611 -1599.212962 -1607.509886 -1489.838143
27108    gdb_27109                 Cc1c(ocn1)OC=O       3.23274    1.181190    0.909300   1.9555   65.34 -0.2503 -0.0209  0.2293  1209.7473  0.099922 -473.871922 -473.863699 -473.862755 -473.906303  28.180 -1480.355854 -1487.638724 -1495.342652 -1385.282593
27109    gdb_27110              c1c[nH]c(c1N)CC=O       2.91078    1.217930    0.911780   2.3277   79.07 -0.1827 -0.0217  0.1610  1246.6318  0.136196 -418.046374 -418.037240 -418.036296 -418.081594  32.568 -1713.888349 -1723.265843 -1732.748759 -1599.489066
27110    gdb_27111            c1[nH]c(c(n1)N)CC=O       3.16819    1.250770    0.908920   2.8985   72.75 -0.1881 -0.0368  0.1513  1213.9662  0.125267 -434.114888 -434.106424 -434.105480 -434.148637  30.592 -1608.277329 -1617.186074 -1626.075994 -1499.332354
27111    gdb_27112                 c1coc(c1N)CC=O       3.09614    1.309940    0.981460   1.9655   74.72 -0.1948 -0.0286  0.1662  1158.0735  0.124109 -437.916529 -437.908077 -437.907133 -437.950074  30.984 -1644.680381 -1653.597284 -1662.487204 -1535.967584
27112    gdb_27113               c1nc(c(o1)CC=O)N       3.18532    1.325940    0.987710   2.0002   70.19 -0.2025 -0.0354  0.1671  1130.0028  0.112724 -453.981906 -453.973606 -453.972661 -454.015460  29.828 -1537.100866 -1545.223970 -1553.520266 -1434.771091
27113    gdb_27114               NC1=C(NC=C1)OC=N       3.21395    1.186880    0.909660   2.1245   74.60 -0.1845  0.0173  0.2018  1242.0124  0.125120 -434.083207 -434.074413 -434.073469 -434.117400  31.919 -1588.397216 -1597.098884 -1605.988804 -1479.730855
27114    gdb_27115              c1c[nH]c(c1N)OC=O       3.22047    1.183230    0.906670   3.2791   69.71 -0.1914 -0.0024  0.1891  1219.0384  0.112794 -453.986085 -453.977456 -453.976512 -454.019979  30.989 -1539.723226 -1547.639879 -1555.936803 -1437.606804
27115    gdb_27116                 c1coc(c1N)NC=N       3.06567    1.308980    0.921780   3.1984   78.93 -0.1830  0.0134  0.1963  1214.1314  0.125957 -434.079657 -434.071156 -434.070212 -434.114078  31.092 -1586.169560 -1595.055087 -1603.945007 -1477.646271
27116    gdb_27117               c1nc(c(o1)NC=N)N       3.16159    1.303380    0.947870   2.6907   73.43 -0.2017  0.0016  0.2033  1178.6961  0.114540 -450.145228 -450.136843 -450.135898 -450.180162  29.827 -1478.711781 -1486.780919 -1495.077216 -1376.887778
27117    gdb_27118               NC1=C(NC=N1)OC=N       3.34459    1.181840    0.913790   1.6756   70.65 -0.1948  0.0108  0.2056  1217.8996  0.114001 -450.146798 -450.138338 -450.137394 -450.180791  30.329 -1479.696970 -1487.719045 -1496.015969 -1377.282481
27118    gdb_27119            c1[nH]c(c(n1)N)OC=O       3.34476    1.175740    0.910270   2.5965   65.81 -0.2023 -0.0091  0.1932  1196.2712  0.101716 -470.049245 -470.040996 -470.040051 -470.082792  29.375 -1430.752523 -1438.018450 -1445.721750 -1334.795729
27119    gdb_27120              c1c[nH]c(c1N)NC=O       3.02725    1.338700    0.932790   2.6149   76.98 -0.1860  0.0060  0.1920  1189.1225  0.126896 -434.124818 -434.116633 -434.115689 -434.157658  30.747 -1614.508493 -1623.592314 -1632.482234 -1504.993113
27120    gdb_27121            c1[nH]c(c(n1)N)NC=O       3.20652    1.320340    0.939850   1.8925   72.28 -0.2028 -0.0044  0.1983  1164.0853  0.115554 -450.188526 -450.180503 -450.179559 -450.221424  29.359 -1505.881665 -1514.177962 -1522.474886 -1402.780054
27121    gdb_27122                 c1coc(c1N)NC=O       3.14824    1.410300    1.012030   2.0270   72.51 -0.1840 -0.0006  0.1834  1108.5209  0.114263 -453.990868 -453.983004 -453.982060 -454.023421  29.685 -1542.724601 -1551.121299 -1559.418223 -1439.766690
27122    gdb_27123               c1nc(c(o1)NC=O)N       3.26651    1.293320    0.931050   3.3150   69.17 -0.2171 -0.0136  0.2036  1163.6762  0.102338 -470.046953 -470.038841 -470.037897 -470.081060  28.584 -1429.314272 -1436.666168 -1444.370096 -1333.708884
27123    gdb_27124               NC1=C(OC=N)OC=C1       3.20790    1.191920    0.907220   2.7003   71.12 -0.1999  0.0130  0.2128  1231.9230  0.112905 -453.952998 -453.944628 -453.943684 -453.986957  30.181 -1518.960836 -1527.040014 -1535.336938 -1416.885202
27124    gdb_27125               NC1=C(OC=N)OC=N1       3.35639    1.175480    0.911090   1.4529   67.07 -0.2109 -0.0009  0.2100  1210.9044  0.101583 -470.016837 -470.008699 -470.007755 -470.050608  28.900 -1410.416211 -1417.751791 -1425.455719 -1314.599980
27125    gdb_27126                 c1coc(c1N)OC=O       3.21147    1.190350    0.908110   3.9092   66.07 -0.2077 -0.0078  0.1999  1205.4819  0.100619 -473.855312 -473.847134 -473.846190 -473.888966  29.227 -1469.932930 -1477.244037 -1484.947965 -1374.403470
27126    gdb_27127               c1nc(c(o1)OC=O)N       3.35842    1.174470    0.910510   2.2720   62.18 -0.2186 -0.0162  0.2024  1185.1692  0.089263 -489.918843 -489.910883 -489.909939 -489.952329  27.965 -1361.195033 -1367.753757 -1374.864689 -1271.937525
27127    gdb_27128              c1c[nH]c(c1O)CC=O       2.93402    1.211210    0.910000   2.3705   74.67 -0.1933 -0.0211  0.1721  1230.1837  0.123717 -437.925290 -437.916433 -437.915489 -437.960150  31.594 -1650.177988 -1658.840749 -1667.730669 -1542.290365
27128    gdb_27129            c1[nH]c(c(n1)O)CC=O       3.24763    1.246060    0.906730   1.7744   68.76 -0.1964 -0.0376  0.1588  1194.0026  0.113002 -453.996651 -453.988522 -453.987577 -454.030673  29.390 -1546.353486 -1554.583894 -1562.880190 -1444.317385
27129    gdb_27130               c1nc(c(o1)CC=O)O       3.27667    1.091850    0.865750   2.4478   65.67 -0.2258 -0.0283  0.1975  1251.5752  0.100147 -473.861225 -473.853083 -473.852138 -473.895307  28.524 -1473.643391 -1480.977088 -1488.680389 -1378.382504
27130    gdb_27131               OC1=C(NC=C1)OC=N       3.22067    1.452190    1.008890   4.1036   72.45 -0.1771 -0.0039  0.1732  1101.7938  0.113661 -453.969622 -453.961747 -453.960802 -454.002646  29.651 -1529.392545 -1537.782341 -1546.078637 -1426.730190
27131    gdb_27132              c1c[nH]c(c1O)OC=O       3.24803    1.175890    0.904870   2.7457   65.72 -0.2064 -0.0118  0.1946  1204.2165  0.100278 -473.861883 -473.853560 -473.852615 -473.895479  29.909 -1474.056292 -1481.276410 -1488.979711 -1378.490436
27132    gdb_27133                 c1coc(c1O)NC=N       2.73230    1.358600    1.065230   2.1085   70.28 -0.2048  0.0193  0.2242  1128.3290  0.112757 -453.957241 -453.948663 -453.947719 -453.991445  30.701 -1521.623356 -1529.572013 -1537.868937 -1419.701462
27133    gdb_27134               c1nc(c(o1)NC=N)O       2.86075    1.343930    1.073520   2.2920   66.13 -0.2195  0.0018  0.2213  1104.4735  0.101982 -470.026302 -470.018188 -470.017244 -470.059959  28.963 -1416.355584 -1423.706224 -1431.410152 -1320.467816
27134    gdb_27135               OC1=C(NC=N1)OC=N       3.49332    1.192000    0.911330   2.5914   67.43 -0.2028  0.0097  0.2125  1195.2970  0.101544 -470.025613 -470.017383 -470.016439 -470.059784  29.280 -1415.923230 -1423.201080 -1430.905008 -1320.358002
27135    gdb_27136            c1[nH]c(c(n1)O)OC=O       3.45927    1.181540    0.911210   3.7078   62.34 -0.2142 -0.0096  0.2047  1174.4283  0.089359 -489.927948 -489.920005 -489.919061 -489.961266  28.209 -1366.908502 -1373.477894 -1380.588826 -1277.545573
27136    gdb_27137              c1c[nH]c(c1O)NC=O       3.10937    1.327600    0.930370   2.5047   73.56 -0.1779  0.0068  0.1847  1169.7643  0.113457 -454.000956 -453.992416 -453.991472 -454.035541  30.630 -1549.054912 -1557.027414 -1565.324338 -1447.372099
27137    gdb_27138            c1[nH]c(c(n1)O)NC=O       3.32494    1.304440    0.936890   1.5507   69.14 -0.1908 -0.0034  0.1874  1145.4481  0.102954 -470.067915 -470.060129 -470.059185 -470.100500  28.723 -1442.468116 -1450.024579 -1457.728507 -1345.907659
27138    gdb_27139               c1nc(c(o1)NC=O)O       2.87265    1.345530    1.075920   3.1801   61.81 -0.2308 -0.0079  0.2229  1082.2126  0.089856 -489.927843 -489.920028 -489.919084 -489.961474  27.613 -1366.842614 -1373.492327 -1380.603259 -1277.676095
27139    gdb_27140               OC1=C(OC=N)OC=C1       3.26810    1.184000    0.902640   2.3899   67.13 -0.2120  0.0051  0.2172  1216.7470  0.100394 -473.828753 -473.820667 -473.819723 -473.862388  29.099 -1453.266918 -1460.635757 -1468.339685 -1357.725536
27140    gdb_27141               OC1=C(OC=N)OC=N1       3.40743    1.183860    0.919480   3.0940   63.33 -0.2275 -0.0100  0.2175  1185.2349  0.089094 -489.893271 -489.885393 -489.884448 -489.927099  27.718 -1345.148373 -1351.758552 -1358.868857 -1256.105473
27141    gdb_27142                 c1coc(c1O)OC=O       3.26697    1.180800    0.903030   2.5702   62.13 -0.2217 -0.0164  0.2053  1191.4390  0.088086 -493.730560 -493.722650 -493.721706 -493.763996  28.123 -1403.920866 -1410.511593 -1417.622525 -1314.992173
27142    gdb_27143               c1nc(c(o1)OC=O)O       3.41942    1.183150    0.918220   3.4728   58.52 -0.2354 -0.0209  0.2144  1159.7584  0.076848 -509.795406 -509.787740 -509.786796 -509.828709  26.728 -1296.008143 -1301.862802 -1308.380738 -1213.373365
27143    gdb_27144               Cc1cc[nH]c1C2CC2       2.83811    1.302800    0.966930   1.6604   88.30 -0.1838  0.0481  0.2318  1267.0573  0.171879 -366.042571 -366.033584 -366.032640 -366.077845  33.536 -1996.439336 -2008.575988 -2019.837892 -1862.581626
27144    gdb_27145              CC1=C(NC=C1)C1CN1       2.78741    1.405520    0.989690   0.8360   83.04 -0.2012  0.0380  0.2392  1203.9633  0.161248 -382.082643 -382.074019 -382.073075 -382.116519  32.230 -1872.980706 -1884.455963 -1895.124871 -1744.623112
27145    gdb_27146              CC1=C(NC=C1)C1CO1       2.90352    1.337610    0.979130   1.0396   80.86 -0.1965  0.0329  0.2293  1210.0770  0.148322 -401.967742 -401.959257 -401.958313 -402.001441  31.401 -1813.150232 -1823.824161 -1833.900073 -1691.419134
27146    gdb_27147               Cc1cc[nH]c1N2CC2       2.85412    1.391510    1.015960   2.6912   84.91 -0.1890  0.0450  0.2340  1203.2751  0.160024 -382.073568 -382.064889 -382.063945 -382.107386  32.660 -1867.286061 -1878.726805 -1889.395714 -1738.892072
27147    gdb_27148             Cc1c([nH]cn1)C2CC2       2.97596    1.285870    0.972750   3.5141   83.94 -0.1993  0.0351  0.2344  1243.6311  0.160719 -382.105059 -382.096414 -382.095470 -382.139244  32.098 -1887.046947 -1898.509027 -1909.177935 -1758.883254
27148    gdb_27149              CC1=C(NC=N1)C1CN1       2.89056    1.395550    0.997810   1.6553   78.77 -0.2176  0.0248  0.2424  1178.8743  0.149997 -398.144712 -398.136357 -398.135413 -398.178288  30.831 -1763.325390 -1774.080267 -1784.156179 -1641.156918
27149    gdb_27150              CC1=C(NC=N1)C1CO1       3.05582    1.315810    0.983880   2.4001   76.41 -0.2131  0.0211  0.2342  1188.0016  0.137014 -418.029156 -418.020899 -418.019955 -418.062676  30.059 -1703.083899 -1713.011719 -1722.494635 -1587.617850
27150    gdb_27151                  Cc1ccoc1C2CC2       2.88512    1.334640    0.989510   0.6314   84.58 -0.1982  0.0256  0.2238  1233.2265  0.159739 -385.915388 -385.906864 -385.905920 -385.949204  31.915 -1928.901798 -1940.440433 -1951.109341 -1800.866744
27151    gdb_27152              CC1=C(OC=C1)C1CN1       2.92389    1.347290    0.994020   1.8026   80.99 -0.2058  0.0128  0.2186  1203.9533  0.148828 -401.955291 -401.946984 -401.946040 -401.988800  30.807 -1805.337118 -1816.122743 -1826.198655 -1683.486793
27152    gdb_27153              CC1=C(OC=C1)C1CO1       2.94398    1.346700    0.989370   2.1727   77.27 -0.2166  0.0062  0.2228  1190.3710  0.135758 -421.834704 -421.826442 -421.825498 -421.868359  30.113 -1741.938629 -1751.863938 -1761.346854 -1626.917484
27153    gdb_27154                  Cc1ccoc1N2CC2       2.89590    1.427180    1.039750   0.6398   81.09 -0.2039  0.0229  0.2268  1170.3820  0.147903 -401.949264 -401.940972 -401.940028 -401.982708  30.971 -1801.555121 -1812.350158 -1822.426071 -1679.664008
27154    gdb_27155                Cc1c(ocn1)C2CC2       3.03123    1.313460    0.994050   1.9742   80.35 -0.2154  0.0104  0.2258  1211.8211  0.148492 -401.979073 -401.970791 -401.969847 -402.012591  30.605 -1820.260537 -1831.061849 -1841.137761 -1698.415859
27155    gdb_27156              CC1=C(OC=N1)C1CN1       3.07389    1.325090    0.998260   1.0309   76.81 -0.2222 -0.0021  0.2201  1182.8495  0.137470 -418.018225 -418.010130 -418.009185 -418.051549  29.541 -1696.224598 -1706.254074 -1715.736363 -1580.635558
27156    gdb_27157              CC1=C(OC=N1)C1CO1       3.09889    1.324570    0.994040   1.8262   72.96 -0.2351 -0.0077  0.2274  1168.7581  0.124493 -437.897613 -437.889593 -437.888649 -437.930960  28.812 -1632.810421 -1641.998408 -1650.888328 -1523.973377
27157    gdb_27158                Cc1c(ocn1)N2CC2       3.04106    1.402210    1.044110   2.3777   76.91 -0.2220  0.0073  0.2293  1149.9093  0.136584 -418.011839 -418.003747 -418.002802 -418.045147  29.697 -1692.217325 -1702.248684 -1711.730973 -1576.618245
27158    gdb_27159             c1c[nH]c(c1N)C2CC2       2.83800    1.400490    0.990500   1.8675   83.41 -0.1695  0.0515  0.2211  1203.2656  0.161349 -382.087853 -382.079224 -382.078279 -382.121406  33.192 -1876.250027 -1887.722147 -1898.390428 -1747.689749
27159    gdb_27160              NC1=C(NC=C1)C1CN1       2.87030    1.409620    0.998670   1.3128   79.84 -0.1799  0.0415  0.2214  1172.8495  0.150443 -398.127290 -398.118903 -398.117959 -398.160351  32.120 -1752.392929 -1763.127725 -1773.203637 -1629.901289
27160    gdb_27161              NC1=C(NC=C1)C1CO1       2.99524    1.330100    0.980900   0.3358   77.86 -0.1773  0.0358  0.2131  1183.3915  0.137401 -418.011281 -418.002945 -418.002000 -418.044498  31.348 -1691.867175 -1701.745422 -1711.227711 -1576.210992
27161    gdb_27162             c1c[nH]c(c1N)N2CC2       2.93341    1.392080    1.021110   2.6697   81.64 -0.1682  0.0478  0.2160  1173.7181  0.149216 -398.118238 -398.109740 -398.108795 -398.151466  32.494 -1746.712717 -1757.377860 -1767.453145 -1624.325872
27162    gdb_27163           c1[nH]c(c(n1)N)C2CC2       2.95288    1.388390    0.997040   3.2240   79.19 -0.1781  0.0379  0.2160  1179.8629  0.150292 -398.153558 -398.145257 -398.144313 -398.186825  31.654 -1768.876335 -1779.665097 -1789.741009 -1646.513963
27163    gdb_27164              NC1=C(NC=N1)C1CN1       2.98775    1.396550    1.004620   1.6026   75.72 -0.1879  0.0277  0.2156  1149.9301  0.139252 -414.192796 -414.184691 -414.183746 -414.225704  30.669 -1644.894362 -1654.916936 -1664.399224 -1528.684088
27164    gdb_27165              NC1=C(NC=N1)C1CO1       3.16926    1.305600    0.985730   1.5078   73.53 -0.1872  0.0226  0.2099  1162.0115  0.126270 -434.076608 -434.068561 -434.067617 -434.109669  29.856 -1584.256285 -1593.426701 -1602.316621 -1474.879583
27165    gdb_27166                c1coc(c1N)C2CC2       2.96692    1.328580    0.990990   1.5341   81.30 -0.1793  0.0280  0.2073  1206.5153  0.148810 -401.958319 -401.949910 -401.948966 -401.992090  31.768 -1807.237215 -1817.958834 -1828.034746 -1685.551297
27166    gdb_27167              NC1=C(OC=C1)C1CN1       2.91708    1.450870    1.026300   1.8351   75.52 -0.1946  0.0192  0.2137  1137.0575  0.137985 -417.996807 -417.988655 -417.987711 -418.030418  30.554 -1682.784610 -1692.778319 -1702.261235 -1567.375665
27167    gdb_27168              NC1=C(OC=C1)C1CO1       3.01904    1.345360    0.989950   2.0055   74.15 -0.1962  0.0089  0.2051  1163.1630  0.124974 -437.879391 -437.871321 -437.870377 -437.912578  29.966 -1621.375952 -1630.532563 -1639.422483 -1512.438507
27168    gdb_27169                c1coc(c1N)N2CC2       2.97569    1.424540    1.043350   1.0308   77.99 -0.1830  0.0260  0.2091  1142.2279  0.137291 -417.993747 -417.985734 -417.984790 -418.026571  30.613 -1680.864433 -1690.945365 -1700.428281 -1564.961638
27169    gdb_27170              c1nc(c(o1)C2CC2)N       3.12591    1.306470    0.994740   1.7999   77.19 -0.1905  0.0107  0.2012  1186.2574  0.137646 -418.025234 -418.017056 -418.016112 -418.058733  30.398 -1700.622809 -1710.600202 -1720.083118 -1585.143582
27170    gdb_27171              NC1=C(OC=N1)C1CN1       3.02684    1.444880    1.040840   0.5504   71.52 -0.2074  0.0018  0.2092  1109.2200  0.126903 -434.063536 -434.055677 -434.054733 -434.096580  29.090 -1576.053487 -1585.341875 -1594.231795 -1466.666118
27171    gdb_27172              NC1=C(OC=N1)C1CO1       3.19313    1.320430    0.993860   0.8774   70.02 -0.2076 -0.0056  0.2020  1142.5273  0.113789 -453.945809 -453.938000 -453.937055 -453.978780  28.593 -1514.449673 -1522.880884 -1531.177181 -1411.754060
27172    gdb_27173              c1nc(c(o1)N2CC2)N       3.14388    1.394180    1.045740   2.1281   74.02 -0.1918  0.0101  0.2019  1123.7499  0.125931 -434.058924 -434.051083 -434.050139 -434.091691  29.416 -1573.159415 -1582.459099 -1591.349019 -1463.598227
27173    gdb_27174             c1c[nH]c(c1O)C2CC2       2.94739    1.303930    0.974100   1.2916   80.84 -0.1732  0.0461  0.2194  1217.3046  0.148297 -401.964882 -401.956176 -401.955232 -401.998893  32.670 -1811.355557 -1821.890805 -1831.966717 -1689.820241
27174    gdb_27175              OC1=C(NC=C1)C1CN1       2.93985    1.411700    1.008070   1.2390   75.87 -0.1929  0.0338  0.2267  1147.3724  0.137969 -418.005906 -417.997769 -417.996825 -418.038822  31.031 -1688.494315 -1698.497436 -1707.980352 -1572.649251
27175    gdb_27176              OC1=C(NC=C1)C1CO1       3.02805    1.332670    0.984320   1.5416   73.58 -0.1872  0.0320  0.2193  1162.2093  0.124877 -437.889887 -437.881743 -437.880799 -437.922926  30.411 -1627.962286 -1637.072462 -1645.962382 -1518.931970
27176    gdb_27177             c1c[nH]c(c1O)N2CC2       2.97810    1.390270    1.024130   3.8127   77.35 -0.1787  0.0423  0.2210  1152.1486  0.136795 -417.997351 -417.989129 -417.988184 -418.030363  31.350 -1683.125975 -1693.075758 -1702.558046 -1567.341152
27177    gdb_27178           c1[nH]c(c(n1)O)C2CC2       3.11782    1.281180    0.978790   2.7052   76.66 -0.1856  0.0301  0.2157  1195.6080  0.137693 -418.033657 -418.025563 -418.024619 -418.066896  30.714 -1705.908317 -1715.938421 -1725.421337 -1590.265938
27178    gdb_27179              OC1=C(NC=N1)C1CN1       3.09678    1.398490    1.024010   1.8429   72.19 -0.2001  0.0196  0.2196  1120.6191  0.127083 -434.075080 -434.067291 -434.066347 -434.108108  29.311 -1583.297451 -1592.629765 -1601.519685 -1473.900042
27179    gdb_27180              OC1=C(NC=N1)C1CO1       3.21721    1.307200    0.989040   1.7142   69.29 -0.1999  0.0177  0.2176  1140.4514  0.114090 -453.957964 -453.950282 -453.949338 -453.990664  28.573 -1522.077045 -1530.587950 -1538.884874 -1419.211377
27180    gdb_27181           c1[nH]c(c(n1)O)N2CC2       3.15392    1.355110    1.024220   3.7947   73.39 -0.1908  0.0267  0.2175  1137.8704  0.125577 -434.060365 -434.052442 -434.051497 -434.093441  29.829 -1574.063656 -1583.311884 -1592.201176 -1464.696367
27181    gdb_27182                c1coc(c1O)C2CC2       2.99443    1.331320    0.994150   1.4764   77.40 -0.1879  0.0226  0.2105  1185.6894  0.136058 -421.835850 -421.827507 -421.826562 -421.869535  30.946 -1742.657754 -1752.532236 -1762.014524 -1627.655435
27182    gdb_27183                c1coc(c1O)N2CC2       3.01617    1.421990    1.045400   1.6971   73.68 -0.1945  0.0202  0.2146  1121.2742  0.124961 -437.871679 -437.863981 -437.863036 -437.904226  29.395 -1616.536603 -1625.926647 -1634.815940 -1507.197552
27183    gdb_27184              c1nc(c(o1)C2CC2)O       3.17841    1.304900    0.998250   0.6310   73.30 -0.2018  0.0042  0.2060  1165.1380  0.125352 -437.905075 -437.897276 -437.896332 -437.938002  29.207 -1637.492893 -1646.819559 -1655.709479 -1528.392296
27184    gdb_27185              OC1=C(OC=N1)C1CN1       3.22718    1.316090    1.002510   1.7529   69.79 -0.2100 -0.0076  0.2024  1136.0530  0.114366 -453.944287 -453.936695 -453.935751 -453.976975  28.098 -1513.494605 -1522.061985 -1530.358909 -1410.621407
27185    gdb_27186              OC1=C(OC=N1)C1CO1       3.25782    1.316020    0.998630   1.8581   65.98 -0.2216 -0.0120  0.2096  1121.7166  0.101448 -473.824653 -473.817160 -473.816216 -473.857326  27.313 -1450.694131 -1458.435082 -1466.139010 -1354.549085
27186    gdb_27187              c1nc(c(o1)N2CC2)O       3.21389    1.381920    1.045450   1.7604   69.98 -0.2077  0.0015  0.2092  1107.3842  0.113416 -453.935074 -453.927484 -453.926540 -453.967747  28.260 -1507.713364 -1516.282000 -1524.578924 -1404.830754
27187    gdb_27188              CC1=C2C3CC3N2C=C1       3.14833    1.633020    1.211630   1.5871   84.01 -0.1946  0.0241  0.2187  1050.3478  0.149231 -364.785965 -364.778492 -364.777548 -364.817983  29.332 -1835.759382 -1847.068976 -1857.144888 -1713.229464
27188    gdb_27189              CC1=C2C3CC3N2C=N1       3.39253    1.576600    1.196190   3.6062   79.85 -0.2084  0.0175  0.2259  1041.0259  0.137794 -380.844526 -380.837197 -380.836253 -380.876519  28.213 -1723.902765 -1734.413541 -1743.896457 -1607.734534
27189    gdb_27190              NC1=C2C3CC3N2C=C1       3.20298    1.659450    1.236620   0.8238   80.93 -0.1735  0.0248  0.1983  1009.7832  0.138619 -380.830374 -380.823192 -380.822248 -380.861697  29.052 -1715.022258 -1725.625277 -1735.108193 -1598.433595
27190    gdb_27191              NC1=C2C3CC3N2C=N1       3.46107    1.605460    1.226760   2.6882   76.72 -0.1815  0.0160  0.1976   997.5217  0.127363 -396.892251 -396.885286 -396.884342 -396.923484  27.793 -1605.246461 -1615.096469 -1623.986389 -1494.978697
27191    gdb_27192              OC1=C2C3CC3N2C=C1       3.25294    1.647400    1.231140   1.3773   76.47 -0.1850  0.0212  0.2062   992.5601  0.126037 -400.707159 -400.700187 -400.699243 -400.738319  28.062 -1649.974675 -1659.820918 -1668.710838 -1540.021293
27192    gdb_27193              OC1=C2C3CC3N2C=N1       3.53703    1.592080    1.220500   2.8133   72.30 -0.1956  0.0117  0.2073   980.2850  0.115065 -416.772226 -416.765593 -416.764649 -416.803208  26.507 -1542.200631 -1551.370420 -1559.667344 -1438.512927
27193    gdb_27194            Cc1c2c(c[nH]1)CC=C2       3.22063    1.554820    1.062370   1.8096   88.26 -0.1805  0.0153  0.1958  1119.6711  0.149972 -364.865306 -364.857541 -364.856596 -364.897452  30.378 -1885.546573 -1896.672935 -1906.748220 -1763.096977
27194    gdb_27195               Cc1c2c(co1)CC=C2       3.33588    1.545480    1.070140   0.7601   83.93 -0.1966 -0.0022  0.1944  1099.1067  0.137697 -384.734800 -384.727416 -384.726472 -384.766578  28.791 -1815.923822 -1826.400713 -1835.883629 -1699.980867
27195    gdb_27196          Cc1c2c(c[nH]1)[nH]cn2       3.33619    1.647710    1.110610   3.1975   79.55 -0.1733  0.0181  0.1914  1043.5836  0.127407 -396.979507 -396.971862 -396.970918 -397.011555  29.195 -1660.000386 -1669.423689 -1678.313609 -1550.244042
27196    gdb_27197             Cc1c2c(co1)[nH]cn2       3.45785    1.637570    1.119030   2.9149   75.53 -0.1883 -0.0050  0.1833  1023.4266  0.114964 -416.846014 -416.838741 -416.837796 -416.877689  27.649 -1588.503265 -1597.271449 -1605.567745 -1485.250425
27197    gdb_27198             Cc1c2c(c[nH]1)ocn2       3.41089    1.643630    1.116890   2.7851   74.79 -0.1941  0.0011  0.1952  1024.3559  0.115343 -416.849508 -416.842317 -416.841372 -416.881277  27.365 -1590.695782 -1599.515421 -1607.811717 -1487.501927
27198    gdb_27199                Cc1c2c(co1)ocn2       3.53586    1.634490    1.125620   0.5008   70.88 -0.2102 -0.0215  0.1887  1004.2455  0.102854 -436.714636 -436.707812 -436.706868 -436.746031  25.847 -1518.333327 -1526.494709 -1534.198637 -1421.642347
27199    gdb_27200          c1c2c(c([nH]1)N)C=CC2       3.28161    1.555340    1.067710   1.0415   83.55 -0.1800  0.0136  0.1936  1089.2136  0.139171 -380.909504 -380.901843 -380.900899 -380.941773  29.932 -1764.677045 -1774.979488 -1784.462404 -1648.682006
27200    gdb_27201             c1c2c(c(o1)N)C=CC2       3.42163    1.554030    1.077080   1.4003   80.96 -0.1723  0.0089  0.1812  1065.7933  0.126793 -400.780552 -400.773298 -400.772353 -400.811989  28.769 -1696.029443 -1705.698729 -1714.588021 -1586.249881
27201    gdb_27202        c1c2c(c([nH]1)N)nc[nH]2       3.41014    1.643930    1.115740   2.4722   74.73 -0.1754  0.0186  0.1939  1014.3240  0.116689 -413.024153 -413.016619 -413.015675 -413.056622  28.616 -1539.411981 -1548.015757 -1556.312681 -1436.297192
27202    gdb_27203           c1c2c(c(o1)N)nc[nH]2       3.53234    1.653740    1.128060   2.2032   72.31 -0.1659  0.0065  0.1724   989.3401  0.103992 -432.891759 -432.884594 -432.883650 -432.923041  27.740 -1468.604493 -1476.551267 -1484.255195 -1371.482415
27203    gdb_27204           c1c2c(c([nH]1)N)nco2       3.48724    1.641280    1.122440   1.7358   70.14 -0.1949  0.0009  0.1958   994.6766  0.104502 -432.894071 -432.886935 -432.885991 -432.926535  26.870 -1470.055294 -1478.020266 -1485.724194 -1373.674932
27204    gdb_27205              c1c2c(c(o1)N)nco2       3.61750    1.650380    1.134800   1.3918   67.96 -0.1844 -0.0096  0.1748   969.9458  0.091900 -452.760914 -452.754241 -452.753296 -452.791842  25.932 -1398.769017 -1406.135972 -1413.246277 -1308.162365
27205    gdb_27206          c1c2c(c([nH]1)O)C=CC2       3.33558    1.558960    1.069390   0.8568   79.37 -0.1712  0.0177  0.1888  1064.7334  0.126507 -400.787274 -400.779826 -400.778882 -400.818798  29.423 -1700.247558 -1709.795108 -1718.685028 -1590.522589
27206    gdb_27207                 Cc1ccn2c1C=CC2       3.18849    1.622950    1.090090   1.5480   88.89 -0.1806 -0.0067  0.1739  1098.6501  0.149909 -364.865809 -364.858135 -364.857191 -364.898160  29.637 -1885.862210 -1897.045676 -1907.121588 -1763.541253
27207    gdb_27208               Cc1c2n(cn1)CC=C2       3.36530    1.605950    1.102060   3.4524   84.06 -0.1959 -0.0172  0.1787  1073.5112  0.138815 -380.925773 -380.918380 -380.917436 -380.957788  28.222 -1774.885989 -1785.356604 -1794.839520 -1658.731563
27208    gdb_27209               c1cn2c(c1N)C=CC2       3.26910    1.626550    1.095110   1.4076   86.47 -0.1633 -0.0014  0.1619  1066.9825  0.139159 -380.909137 -380.901695 -380.900751 -380.940770  29.491 -1764.446749 -1774.886616 -1784.369532 -1648.052615
27209    gdb_27210               c1nc(c2n1CC=C2)N       3.47038    1.608450    1.108320   2.7804   81.94 -0.1731 -0.0109  0.1623  1041.3506  0.128211 -396.973335 -396.966233 -396.965289 -397.004650  27.959 -1656.127400 -1665.891440 -1674.781360 -1545.911092
27210    gdb_27211               c1cn2c(c1O)C=CC2       3.29450    1.630780    1.098310   1.4376   81.36 -0.1721 -0.0035  0.1685  1044.3786  0.126607 -400.786877 -400.779642 -400.778698 -400.818315  28.540 -1699.998437 -1709.679646 -1718.569566 -1590.219503
27211    gdb_27212               c1nc(c2n1CC=C2)O       3.51303    1.611390    1.112370   2.6882   76.71 -0.1843 -0.0143  0.1700  1018.2195  0.116005 -416.853911 -416.847175 -416.846231 -416.884900  26.654 -1593.458704 -1602.563860 -1610.860784 -1489.775392
27212    gdb_27213            Cc1c2c(c[nH]1)C=CC2       3.20687    1.564030    1.065160   1.8782   87.49 -0.1814  0.0147  0.1961  1114.2674  0.149961 -364.865384 -364.857598 -364.856654 -364.897638  30.395 -1885.595519 -1896.708703 -1906.784615 -1763.213694
27213    gdb_27214               Cc1c2c(co1)C=CC2       3.32021    1.554840    1.072990   1.0335   82.99 -0.1984 -0.0035  0.1949  1093.7710  0.137675 -384.734829 -384.727430 -384.726486 -384.766652  28.815 -1815.942020 -1826.409498 -1835.892414 -1700.027303
27214    gdb_27215          Cc1c2c(c[nH]1)nc[nH]2       3.40241    1.615810    1.103070   3.8475   79.30 -0.1740  0.0172  0.1913  1048.8996  0.127317 -396.978137 -396.970392 -396.969447 -397.010920  29.134 -1659.140699 -1668.501250 -1677.390543 -1549.845574
27215    gdb_27216             Cc1c2c(co1)nc[nH]2       3.52890    1.606880    1.111760   3.7501   75.18 -0.1890 -0.0062  0.1829  1028.5035  0.114933 -416.844668 -416.837341 -416.836397 -416.876567  27.593 -1587.658638 -1596.392936 -1604.689860 -1484.546359
27216    gdb_27217             Cc1c2c(c[nH]1)nco2       3.39138    1.656010    1.120470   3.1179   74.61 -0.1943  0.0005  0.1949  1022.4126  0.115374 -416.848833 -416.841638 -416.840694 -416.880645  27.314 -1590.272213 -1599.089342 -1607.386266 -1487.105341
27217    gdb_27218                Cc1c2c(co1)nco2       3.51821    1.645430    1.128990   1.5713   70.56 -0.2107 -0.0225  0.1882  1002.4513  0.102910 -436.713936 -436.707109 -436.706164 -436.745361  25.793 -1517.894070 -1526.053570 -1533.756870 -1421.221916
27218    gdb_27219          c1c2c(c([nH]1)N)CC=C2       3.26657    1.566720    1.071050   1.4511   83.20 -0.1793  0.0142  0.1936  1083.5507  0.139148 -380.909745 -380.902082 -380.901138 -380.941976  29.962 -1764.828274 -1775.129462 -1784.612378 -1648.809390
27219    gdb_27220             c1c2c(c(o1)N)CC=C2       3.40147    1.566090    1.080870   1.6989   79.78 -0.1778 -0.0003  0.1775  1060.1403  0.126887 -400.780660 -400.773431 -400.772487 -400.812068  28.678 -1696.097214 -1705.782188 -1714.672108 -1586.299454
27220    gdb_27221        c1c2c(c([nH]1)N)[nH]cn2       3.46817    1.615900    1.108870   4.0425   74.71 -0.1759  0.0187  0.1946  1018.8752  0.116885 -413.021929 -413.014646 -413.013702 -413.053250  28.577 -1538.016401 -1546.777682 -1555.074606 -1434.181232
27221    gdb_27222           c1c2c(c(o1)N)[nH]cn2       3.56887    1.621870    1.121830   3.1491   71.05 -0.1905 -0.0065  0.1840   996.4943  0.104227 -432.890482 -432.883466 -432.882522 -432.921705  27.161 -1467.803164 -1475.843437 -1483.547365 -1370.644063
27222    gdb_27223           c1c2c(c([nH]1)N)ocn2       3.46309    1.653770    1.126000   2.5832   70.07 -0.1965  0.0011  0.1976   993.0740  0.104758 -432.892715 -432.885821 -432.884877 -432.923892  26.780 -1469.204392 -1477.321221 -1485.025149 -1372.016426
27223    gdb_27224              c1c2c(c(o1)N)ocn2       3.59826    1.657800    1.136680   2.6213   67.23 -0.1870 -0.0162  0.1708   969.6111  0.091822 -452.757165 -452.750338 -452.749394 -452.788633  25.841 -1396.416485 -1403.686805 -1410.797737 -1306.148688
27224    gdb_27225          c1c2c(c([nH]1)O)CC=C2       3.31788    1.570660    1.073060   1.0759   79.21 -0.1745  0.0117  0.1862  1059.3160  0.126601 -400.787818 -400.780395 -400.779450 -400.819317  29.346 -1700.588923 -1710.152160 -1719.041453 -1590.848267
27225    gdb_27226        c1c2c(c([nH]1)O)[nH]cn2       3.50222    1.620180    1.111430   3.5828   70.83 -0.1753  0.0160  0.1914   995.7664  0.103899 -432.896974 -432.889779 -432.888835 -432.928218  27.950 -1471.876953 -1479.804901 -1487.508829 -1374.731029
27226    gdb_27227                 Cc1ccn2c1CC=C2       3.16923    1.631380    1.091500   1.3033   86.74 -0.1946  0.0024  0.1969  1095.0124  0.149527 -364.863499 -364.855766 -364.854822 -364.896136  29.861 -1884.412665 -1895.559107 -1905.635019 -1762.271175
27227    gdb_27228               Cc1c2n(cn1)C=CC2       3.34726    1.613420    1.103500   3.3948   81.92 -0.2068 -0.0108  0.1961  1069.9761  0.138463 -380.922997 -380.915569 -380.914625 -380.955119  28.408 -1773.144024 -1783.592676 -1793.075592 -1657.056741
27228    gdb_27229               c1cn2c(c1N)CC=C2       3.24001    1.640680    1.098080   1.3933   84.23 -0.1703  0.0058  0.1761  1062.4243  0.138937 -380.907054 -380.899635 -380.898690 -380.938630  29.602 -1763.139648 -1773.593948 -1783.076236 -1646.709745
27229    gdb_27230               c1nc(c2n1C=CC2)N       3.44191    1.620680    1.111140   2.9532   79.38 -0.1801 -0.0080  0.1721  1037.1358  0.127989 -396.970320 -396.963229 -396.962285 -397.001626  28.019 -1654.235461 -1664.006403 -1672.896323 -1544.013505
27230    gdb_27231               c1cn2c(c1O)CC=C2       3.27191    1.641820    1.100640   1.0854   79.70 -0.1813  0.0026  0.1838  1040.5433  0.126338 -400.784776 -400.777544 -400.776600 -400.816187  28.697 -1698.680041 -1708.363132 -1717.253052 -1588.884163
27231    gdb_27232               c1nc(c2n1C=CC2)O       3.49079    1.621520    1.114800   2.6746   74.91 -0.1927 -0.0124  0.1803  1014.4487  0.115754 -416.851092 -416.844358 -416.843414 -416.882073  26.769 -1591.689756 -1600.796167 -1609.093091 -1488.001424
27232    gdb_27233              CC1=C2CCN2C(=N)O1       2.19806    1.961590    1.070800   3.9470   78.77 -0.1859  0.0272  0.2131  1107.5776  0.136964 -418.001818 -417.993853 -417.992909 -418.034367  29.961 -1685.929058 -1696.040110 -1705.523026 -1569.853698
27233    gdb_27234              CC1=C2CCN2C(=O)N1       2.17998    1.903970    1.039360   4.4312   77.44 -0.1814  0.0418  0.2233  1125.1347  0.137408 -418.037487 -418.029227 -418.028283 -418.070676  30.329 -1708.311676 -1718.237614 -1727.720530 -1592.637922
27234    gdb_27235              CC1=C2CCN2C(=O)O1       2.18051    1.961750    1.057080   5.4732   73.52 -0.2023  0.0247  0.2269  1098.3579  0.125068 -437.910184 -437.902317 -437.901373 -437.943050  28.811 -1640.698837 -1649.982832 -1658.872752 -1531.559961
27235    gdb_27236              NC1=C2CCN2C(=N)O1       2.21490    1.978080    1.077880   3.1574   74.70 -0.1866  0.0278  0.2144  1076.5544  0.126054 -434.046983 -434.039172 -434.038228 -434.079304  29.673 -1565.666330 -1574.984839 -1583.874759 -1455.825273
27236    gdb_27237              NC1=C2CCN2C(=O)N1       2.19895    1.936500    1.054230   5.0729   73.37 -0.1748  0.0440  0.2189  1086.7340  0.126607 -434.079531 -434.071466 -434.070522 -434.112349  29.942 -1586.090493 -1595.249615 -1604.139535 -1476.561307
27237    gdb_27238              NC1=C2CCN2C(=O)O1       2.21002    2.008020    1.079800   5.2371   69.65 -0.1836  0.0331  0.2167  1054.4703  0.114042 -453.953758 -453.945914 -453.944970 -453.986620  28.676 -1519.437742 -1527.846991 -1536.143915 -1416.673731
27238    gdb_27239              OC1=C2CCN2C(=N)O1       2.23051    2.009950    1.091320   2.8660   70.24 -0.1837  0.0358  0.2195  1044.9765  0.113484 -453.922130 -453.914508 -453.913564 -453.954266  28.750 -1499.590888 -1508.139443 -1516.436367 -1396.371305
27239    gdb_27240              OC1=C2CCN2C(=O)N1       2.20593    1.935880    1.054430   4.0740   68.92 -0.1853  0.0377  0.2230  1066.0142  0.113595 -453.955232 -453.947209 -453.946265 -453.988117  29.239 -1520.362691 -1528.659615 -1536.956539 -1417.613112
27240    gdb_27241              OC1=C2CCN2C(=O)O1       2.21401    2.010840    1.077430   3.8276   65.15 -0.1955  0.0320  0.2275  1035.3256  0.101515 -473.831114 -473.823539 -473.822595 -473.863524  27.687 -1454.748467 -1462.437962 -1470.141890 -1358.438386
27241    gdb_27242             Cc1c2c(c[nH]1)CCC2       3.01277    1.484950    1.026560   1.5733   87.55 -0.1870  0.0451  0.2321  1186.9600  0.173813 -366.069436 -366.061195 -366.060251 -366.102207  31.901 -2013.297366 -2025.902139 -2037.164043 -1877.869001
27242    gdb_27243                Cc1c2c(co1)CCC2       3.11350    1.475410    1.033970   1.0091   83.08 -0.2028  0.0232  0.2261  1166.2393  0.161478 -385.939484 -385.931596 -385.930651 -385.971913  30.415 -1944.022254 -1955.959986 -1966.628266 -1815.116846
27243    gdb_27244             Cc1c2c(c[nH]1)NCC2       3.10707    1.502570    1.039660   1.5401   84.21 -0.1661  0.0502  0.2163  1154.1878  0.162282 -382.106828 -382.098549 -382.097605 -382.139664  31.717 -1888.157011 -1899.848758 -1910.517666 -1759.146808
27244    gdb_27245                Cc1c2c(co1)NCC2       3.21072    1.495090    1.047430   1.7724   79.92 -0.1839  0.0308  0.2147  1133.2922  0.150160 -401.977843 -401.970046 -401.969102 -402.010131  30.050 -1819.488701 -1830.594355 -1840.670267 -1696.872187
27245    gdb_27246             Cc1c2c(c[nH]1)OCC2       3.16823    1.507700    1.044740   2.2118   79.90 -0.1796  0.0444  0.2240  1132.9529  0.149591 -401.983592 -401.975379 -401.974434 -402.016666  30.739 -1823.096250 -1833.940861 -1844.016145 -1700.972959
27246    gdb_27247                Cc1c2c(co1)OCC2       3.27411    1.500180    1.052030   2.2212   75.73 -0.1979  0.0236  0.2215  1112.6558  0.137462 -421.853279 -421.845540 -421.844595 -421.885813  29.031 -1753.594608 -1763.848105 -1773.330394 -1637.870026
27247    gdb_27248             Cc1c2c(c[nH]1)COC2       3.14211    1.486120    1.028700   3.4562   80.05 -0.1984  0.0360  0.2344  1141.7024  0.149501 -401.982686 -401.974375 -401.973431 -402.016635  30.342 -1822.527727 -1833.310842 -1843.386754 -1700.953506
27248    gdb_27249                Cc1c2c(co1)COC2       3.25559    1.475480    1.036400   1.0730   75.75 -0.2149  0.0132  0.2281  1120.9500  0.137245 -421.851104 -421.843252 -421.842308 -421.883979  28.857 -1752.229776 -1762.412365 -1771.895281 -1636.719175
27249    gdb_27250             Cc1c2c(c[nH]1)CCN2       3.03907    1.532100    1.046720   1.5418   84.21 -0.1755  0.0460  0.2215  1150.9261  0.162500 -382.105547 -382.097388 -382.096444 -382.138089  31.461 -1887.353172 -1899.120220 -1909.789129 -1758.158481
27250    gdb_27251                Cc1c2c(co1)CCN2       3.17411    1.513590    1.052420   1.7391   80.27 -0.1820  0.0293  0.2112  1131.8208  0.150215 -401.976905 -401.969106 -401.968162 -402.009235  29.925 -1818.900097 -1830.004497 -1840.080409 -1696.309939
27251    gdb_27252             Cc1c2c(c[nH]1)CCO2       3.06729    1.563920    1.059810   1.7432   80.47 -0.1783  0.0447  0.2230  1124.8674  0.149769 -401.983473 -401.975346 -401.974402 -402.016163  30.630 -1823.021577 -1833.920153 -1843.996065 -1700.657322
27252    gdb_27253                Cc1c2c(co1)CCO2       3.17803    1.549110    1.065600   1.6346   76.32 -0.1953  0.0228  0.2182  1105.8941  0.137585 -421.852871 -421.845175 -421.844231 -421.885243  28.934 -1753.338585 -1763.619065 -1773.101981 -1637.512346
27253    gdb_27254             Cc1c2c(c[nH]1)OCO2       3.23443    1.584270    1.081770   1.8087   72.81 -0.1905  0.0419  0.2325  1070.3921  0.125688 -437.895702 -437.887847 -437.886903 -437.928121  29.245 -1631.611251 -1640.902777 -1649.792697 -1522.191879
27254    gdb_27255                Cc1c2c(co1)OCO2       3.35150    1.571640    1.087330   0.9525   68.80 -0.2080  0.0256  0.2336  1051.8403  0.113463 -457.765047 -457.757582 -457.756637 -457.797250  27.567 -1561.895001 -1570.542703 -1578.838999 -1459.077652
27255    gdb_27256           c1c2c(c([nH]1)N)CCC2       3.06599    1.484810    1.030960   0.9546   82.96 -0.1862  0.0498  0.2360  1156.7053  0.162980 -382.113747 -382.105584 -382.104639 -382.146804  31.449 -1892.498746 -1904.263284 -1914.931565 -1763.627222
27256    gdb_27257              c1c2c(c(o1)N)CCC2       3.18178    1.485630    1.041020   1.6053   79.68 -0.1767  0.0378  0.2145  1132.0549  0.150621 -401.985177 -401.977445 -401.976501 -402.017213  30.312 -1824.090852 -1835.237294 -1845.313206 -1701.316206
27257    gdb_27258           c1c2c(c([nH]1)N)CCN2       3.15986    1.507980    1.045980   1.8606   80.09 -0.1619  0.0566  0.2185  1121.8864  0.151460 -398.150987 -398.142810 -398.141866 -398.183691  31.403 -1767.263009 -1778.129583 -1788.205495 -1644.547349
27258    gdb_27259              c1c2c(c(o1)N)CCN2       3.28433    1.505690    1.054550   2.4934   76.46 -0.1689  0.0489  0.2178  1099.2038  0.139327 -418.024030 -418.016396 -418.015452 -418.055861  29.980 -1699.867288 -1710.186046 -1719.668962 -1583.341376
27259    gdb_27260           c1c2c(c([nH]1)N)CCO2       3.22727    1.513970    1.051240   2.4238   76.03 -0.1728  0.0500  0.2228  1100.2011  0.138962 -418.027860 -418.019917 -418.018973 -418.060272  30.306 -1702.270647 -1712.395505 -1721.878421 -1586.109319
27260    gdb_27261              c1c2c(c(o1)N)CCO2       3.34884    1.511990    1.059580   2.8834   72.30 -0.1782  0.0426  0.2208  1078.2116  0.126640 -437.899783 -437.892214 -437.891269 -437.931830  28.951 -1634.172115 -1643.643109 -1652.532401 -1524.519310
27261    gdb_27262           c1c2c(c([nH]1)N)COC2       3.20079    1.484720    1.033050   2.5055   75.51 -0.2005  0.0403  0.2408  1111.6778  0.138666 -418.026981 -418.018774 -418.017830 -418.061283  29.870 -1701.719067 -1711.678262 -1721.161178 -1586.743730
27262    gdb_27263              c1c2c(c(o1)N)COC2       3.33482    1.484710    1.043640   1.9184   72.38 -0.1877  0.0289  0.2166  1086.7109  0.126392 -437.896808 -437.889131 -437.888187 -437.929157  28.787 -1632.305276 -1641.708499 -1650.598419 -1522.841979
27263    gdb_27264              c1c2c(c(o1)N)NCC2       3.21015    1.526310    1.061860   0.9436   76.28 -0.1820  0.0300  0.2119  1099.2925  0.139459 -418.022595 -418.015077 -418.014132 -418.054339  29.549 -1698.966812 -1709.358361 -1718.840650 -1582.386308
27264    gdb_27265           c1c2c(c([nH]1)N)OCC2       3.12536    1.560710    1.063900   0.7137   75.69 -0.1801  0.0489  0.2290  1095.7219  0.139121 -418.027230 -418.019334 -418.018390 -418.059578  30.118 -1701.875317 -1712.029667 -1721.512583 -1585.673827
27265    gdb_27266              c1c2c(c(o1)N)OCC2       3.23040    1.553140    1.072090   1.6179   72.27 -0.1979  0.0221  0.2200  1076.4026  0.126585 -437.896472 -437.888934 -437.887990 -437.928548  28.677 -1632.094433 -1641.584879 -1650.474799 -1522.459826
27266    gdb_27267           c1c2c(c([nH]1)N)OCO2       3.29906    1.584370    1.087430   1.1720   68.46 -0.1901  0.0462  0.2362  1039.7646  0.114983 -453.939399 -453.931752 -453.930807 -453.971537  28.775 -1510.427341 -1518.960208 -1527.256505 -1407.209013
27267    gdb_27268              c1c2c(c(o1)N)OCO2       3.41619    1.585140    1.096360   1.5056   65.14 -0.1853  0.0377  0.2230  1017.3961  0.102533 -473.808058 -473.800711 -473.799767 -473.839963  27.484 -1440.280620 -1448.113187 -1455.817115 -1343.653646
27268    gdb_27269           c1c2c(c([nH]1)O)CCC2       3.10865    1.490330    1.033510   0.7142   78.92 -0.1749  0.0576  0.2325  1131.1250  0.150411 -401.991756 -401.983858 -401.982914 -402.023841  30.902 -1828.219234 -1839.261509 -1849.337421 -1705.475336
27269    gdb_27270           c1c2c(c([nH]1)O)CCN2       3.20693    1.509120    1.047050   1.2799   75.58 -0.1625  0.0655  0.2280  1098.1349  0.138863 -418.029322 -418.021362 -418.020418 -418.061464  30.724 -1703.188065 -1713.302255 -1722.785171 -1586.857309
27270    gdb_27271           c1c2c(c([nH]1)O)CCO2       3.27036    1.515370    1.052700   2.1273   71.44 -0.1736  0.0605  0.2341  1076.4368  0.126238 -437.905934 -437.898094 -437.897150 -437.938134  29.692 -1638.031923 -1647.332862 -1656.222782 -1528.475127
27271    gdb_27272        [O-]C1=C2C[NH2+]CC2=CO1       3.19515    1.523060    1.069870  11.9635   77.57 -0.1319 -0.0052  0.1267  1068.0490  0.126962 -437.853279 -437.846083 -437.845138 -437.884981  28.114 -1604.990437 -1614.695491 -1623.584784 -1495.121141
27272    gdb_27273           c1c2c(c([nH]1)O)COC2       3.25361    1.488750    1.035450   2.2912   71.57 -0.1864  0.0492  0.2357  1086.2003  0.126090 -437.904227 -437.896293 -437.895349 -437.937007  29.367 -1636.960765 -1646.202718 -1655.092638 -1527.767924
27273    gdb_27274           c1c2c(c([nH]1)O)NCC2       3.13016    1.540520    1.057020   0.3846   75.31 -0.1706  0.0550  0.2256  1093.6452  0.139223 -418.026570 -418.018842 -418.017898 -418.058435  30.274 -1701.461161 -1711.720933 -1721.203849 -1584.956585
27274    gdb_27275              c1c2c(c(o1)O)NCC2       3.25297    1.527140    1.063480   1.1420   71.94 -0.1801  0.0301  0.2101  1075.9048  0.126610 -437.897576 -437.890111 -437.889166 -437.929391  28.815 -1632.787203 -1642.323457 -1651.212750 -1522.988816
27275    gdb_27276           c1c2c(c([nH]1)O)OCC2       3.16881    1.566420    1.066560   0.8725   71.57 -0.1687  0.0526  0.2213  1070.3819  0.126105 -437.902357 -437.894447 -437.893503 -437.934667  29.802 -1635.787324 -1645.044336 -1653.934256 -1526.299553
27276    gdb_27277           c1c2c(c([nH]1)O)OCO2       3.34466    1.588780    1.089440   1.3400   64.28 -0.1827  0.0521  0.2348  1015.3688  0.102291 -473.814560 -473.807094 -473.806149 -473.846339  28.145 -1444.360683 -1452.118577 -1459.821877 -1347.654644
27277    gdb_27278                  Cc1ccn2c1CCC2       2.98960    1.548740    1.053050   2.0095   87.30 -0.1875  0.0550  0.2425  1164.6599  0.173884 -366.070396 -366.062242 -366.061298 -366.103363  31.143 -2013.899774 -2026.559141 -2037.821045 -1878.594401
27278    gdb_27279                Cc1c2n(cn1)CCC2       3.14358    1.531710    1.063890   3.9758   82.56 -0.2026  0.0419  0.2446  1139.7894  0.162811 -382.130848 -382.122959 -382.122015 -382.163522  29.770 -1903.229777 -1915.166253 -1925.835161 -1774.117918
27279    gdb_27280                  Cc1ccn2c1NCC2       3.01617    1.599080    1.074830   2.6049   83.77 -0.1743  0.0557  0.2300  1128.8500  0.162532 -382.106216 -382.098196 -382.097252 -382.138820  30.662 -1887.772975 -1899.627248 -1910.296156 -1758.617190
27280    gdb_27281                  Cc1ccn2c1OCC2       3.04071    1.632940    1.088700   2.7224   79.87 -0.1767  0.0528  0.2295  1103.3571  0.149774 -401.982199 -401.974228 -401.973284 -402.014970  29.840 -1822.222130 -1833.218598 -1843.294510 -1699.908703
27281    gdb_27282                Cc1c2n(cn1)CCO2       3.20524    1.609710    1.098390   4.4594   75.53 -0.1926  0.0375  0.2300  1079.8802  0.138641 -418.040740 -418.033037 -418.032093 -418.073281  28.429 -1710.352963 -1720.628423 -1730.111339 -1594.272583
27282    gdb_27283                c1cn2c(c1N)CCC2       3.05264    1.555140    1.058290   2.0099   83.98 -0.1662  0.0562  0.2225  1132.1098  0.163113 -382.113171 -382.105215 -382.104271 -382.145519  30.953 -1892.137300 -1904.031733 -1914.700641 -1762.820873
27283    gdb_27284                c1nc(c2n1CCC2)N       3.22886    1.535510    1.069630   3.5612   79.35 -0.1759  0.0420  0.2180  1107.3737  0.152227 -398.177493 -398.169886 -398.168942 -398.209492  29.428 -1783.895763 -1795.120016 -1805.195928 -1660.737709
27284    gdb_27285                c1cn2c(c1N)NCC2       3.07218    1.609100    1.082470   2.0673   80.29 -0.1598  0.0559  0.2157  1095.1447  0.151858 -398.148364 -398.140563 -398.139619 -398.180530  30.330 -1765.617053 -1776.719570 -1786.795482 -1642.563793
27285    gdb_27286                c1cn2c(c1N)OCC2       3.09588    1.638880    1.094310   2.8615   76.18 -0.1637  0.0529  0.2165  1071.5140  0.138966 -418.022536 -418.014733 -418.013789 -418.054890  29.609 -1698.929789 -1709.142498 -1718.625414 -1582.732065
27286    gdb_27287                c1nc(c2n1CCO2)N       3.29522    1.610020    1.104200   4.0756   72.09 -0.1701  0.0371  0.2073  1048.5504  0.127815 -434.084355 -434.076813 -434.075869 -434.116522  28.220 -1589.117597 -1598.604905 -1607.494825 -1479.179903
27287    gdb_27288                c1cn2c(c1O)CCC2       3.07992    1.556300    1.060580   1.5081   79.66 -0.1765  0.0519  0.2284  1109.8900  0.150555 -401.991375 -401.983633 -401.982689 -402.023472  30.072 -1827.980153 -1839.120320 -1849.196232 -1705.243785
27288    gdb_27289                c1nc(c2n1CCC2)O       3.26927    1.536770    1.073320   3.2650   75.07 -0.1883  0.0361  0.2244  1084.0602  0.139999 -418.058732 -418.051499 -418.050555 -418.090357  28.207 -1721.643105 -1732.213494 -1741.696410 -1604.987927
27289    gdb_27290                c1cn2c(c1O)NCC2       3.09743    1.607440    1.084490   3.5201   75.71 -0.1722  0.0511  0.2233  1072.2975  0.139396 -418.025144 -418.017639 -418.016695 -418.056997  29.307 -1700.566333 -1710.966039 -1720.448955 -1584.054227
27290    gdb_27291                c1nc(c2n1CCN2)O       3.31338    1.578670    1.094460   3.8497   71.61 -0.1787  0.0349  0.2136  1050.1511  0.128415 -434.091024 -434.083853 -434.082909 -434.122577  27.807 -1593.302454 -1603.022569 -1611.912489 -1482.979470
27291    gdb_27292                c1cn2c(c1O)OCC2       3.13523    1.635010    1.094800   3.6138   71.78 -0.1700  0.0487  0.2187  1049.3121  0.126345 -437.899129 -437.891541 -437.890597 -437.931199  28.805 -1633.761725 -1643.220795 -1652.110715 -1524.123352
27292    gdb_27293                c1nc(c2n1CCO2)O       3.34661    1.608400    1.107120   4.1312   67.86 -0.1801  0.0310  0.2110  1026.0052  0.115494 -453.963543 -453.956397 -453.955453 -453.995151  27.134 -1525.577918 -1534.425167 -1542.722091 -1422.027010
27293    gdb_27294     CC1=CC(=[NH2+])C([O-])=CO1       3.35166    1.344700    0.965430   5.4096   82.31 -0.1772 -0.0427  0.1346  1171.9491  0.124245 -437.927482 -437.919166 -437.918222 -437.960405  31.309 -1651.553487 -1660.555731 -1669.445651 -1542.450380
27294    gdb_27295            Cc1cc(=O)c(c[nH]1)C       3.16528    1.311290    0.937910   6.3826   83.99 -0.2087 -0.0065  0.2022  1245.1589  0.148369 -402.026941 -402.018153 -402.017209 -402.060260  32.787 -1850.298138 -1860.781931 -1870.857843 -1728.328586
27295    gdb_27296               Cc1cc(=O)c(co1)C       3.19717    1.329750    0.950140   3.8942   79.29 -0.2301 -0.0293  0.2008  1218.4812  0.135670 -421.893195 -421.884663 -421.883719 -421.926329  31.477 -1778.642258 -1788.398140 -1797.881056 -1663.294181
27296    gdb_27297            Cc1cc(=O)c(c[nH]1)N       3.25812    1.326180    0.949060   5.9383   82.22 -0.1856 -0.0059  0.1797  1204.7378  0.137786 -418.078636 -418.070200 -418.069256 -418.111475  32.393 -1734.133044 -1743.948540 -1753.431456 -1618.239662
27297    gdb_27298               Cc1cc(=O)c(co1)N       3.30244    1.343380    0.961540   3.4726   77.44 -0.2077 -0.0287  0.1790  1178.4127  0.125061 -437.943907 -437.935736 -437.934791 -437.976441  31.136 -1661.860323 -1670.953556 -1679.842848 -1552.513114
27298    gdb_27299            Cc1cc(=O)c(c[nH]1)O       3.17993    1.332260    0.944430   7.4873   77.15 -0.1995 -0.0087  0.1909  1190.0620  0.124891 -437.944496 -437.936119 -437.935174 -437.977321  31.621 -1662.229925 -1671.193891 -1680.083184 -1553.065322
27299    gdb_27300               Cc1cc(=O)c(co1)O       3.22009    1.350880    0.957300   5.0021   72.56 -0.2279 -0.0319  0.1960  1163.3375  0.112284 -457.810323 -457.802273 -457.801329 -457.842871  30.147 -1590.306099 -1598.586708 -1606.883632 -1487.705240
27300    gdb_27301              Cc1c[nH]c(cc1=O)N       3.19345    1.328700    0.945360   6.5950   80.59 -0.2060 -0.0003  0.2056  1205.6652  0.137708 -418.076795 -418.068293 -418.067349 -418.109553  32.472 -1732.977800 -1742.751880 -1752.234796 -1617.033590
27301    gdb_27302              Cc1c[nH]c(nc1=O)N       3.23871    1.394290    0.981720   7.3631   75.73 -0.2223 -0.0091  0.2132  1156.0254  0.126144 -434.143413 -434.135109 -434.134165 -434.176092  31.400 -1626.177023 -1635.186170 -1644.076090 -1516.560614
27302    gdb_27303              Cc1c[nH]c(cc1=O)O       3.21178    1.333230    0.947580   5.3492   75.52 -0.2118 -0.0033  0.2085  1179.4343  0.125214 -437.957721 -437.949481 -437.948536 -437.990292  31.339 -1670.528732 -1679.578667 -1688.467959 -1561.204741
27303    gdb_27304               CC1=CNC(O)=NC1=N       3.21605    1.399350    0.980900   4.5617   76.38 -0.2067 -0.0055  0.2012  1150.4652  0.126528 -434.129273 -434.121252 -434.120307 -434.161655  30.713 -1617.304046 -1626.490778 -1635.380070 -1507.501266
27304    gdb_27305              Cc1c[nH]c(nc1=O)O       3.25535    1.401040    0.985380   5.8227   70.75 -0.2327 -0.0171  0.2156  1130.0427  0.114154 -454.027953 -454.020059 -454.019114 -454.060364  29.697 -1565.995773 -1574.373645 -1582.669942 -1462.948755
27305    gdb_27306                 Cc1coc(cc1=O)N       3.22896    1.352940    0.959740   4.9425   76.24 -0.2218 -0.0161  0.2057  1176.4047  0.124895 -437.946812 -437.938507 -437.937563 -437.979480  31.404 -1663.683236 -1672.692383 -1681.582303 -1554.420114
27306    gdb_27307               CC1=COC(N)=NC1=N       3.23133    1.416810    0.991400   4.3303   76.68 -0.2220 -0.0105  0.2114  1148.8370  0.125927 -434.118552 -434.110361 -434.109417 -434.151104  31.140 -1610.576522 -1619.656577 -1628.546497 -1500.880419
27307    gdb_27308                 Cc1coc(nc1=O)N       3.26868    1.419210    0.995940   5.4994   71.11 -0.2370 -0.0235  0.2135  1128.1681  0.113320 -454.015623 -454.007450 -454.006506 -454.048287  30.406 -1558.258587 -1566.461384 -1574.758308 -1455.370329
27308    gdb_27309               CC1=COC(O)=CC1=N       3.22034    1.352690    0.958130   3.5459   76.78 -0.2128 -0.0124  0.2005  1172.8996  0.124994 -437.925829 -437.917748 -437.916803 -437.958245  30.855 -1650.516215 -1659.665924 -1668.555216 -1541.094961
27309    gdb_27310                 Cc1coc(cc1=O)O       3.24659    1.355340    0.961790   4.9094   71.29 -0.2314 -0.0256  0.2058  1152.3040  0.112493 -457.824007 -457.815988 -457.815044 -457.856507  30.008 -1598.892932 -1607.192994 -1615.489918 -1496.261953
27310    gdb_27311               CC1=COC(O)=NC1=N       3.25503    1.415470    0.992470   4.3847   71.86 -0.2345 -0.0219  0.2126  1127.1303  0.113688 -453.992218 -453.984389 -453.983445 -454.024563  29.490 -1543.571739 -1551.990399 -1560.287323 -1440.483305
27311    gdb_27312                 Cc1coc(nc1=O)O       3.28413    1.422810    0.998790   3.3742   66.20 -0.2515 -0.0360  0.2155  1104.8876  0.101559 -473.892998 -473.885337 -473.884392 -473.925356  28.297 -1493.581234 -1501.216764 -1508.920064 -1397.238522
27312    gdb_27313             CC1=NC(=N)C(C)=CO1       3.20239    1.386030    0.979000   3.2935   80.10 -0.2294 -0.0221  0.2073  1192.4011  0.136300 -418.058796 -418.050282 -418.049338 -418.091991  31.401 -1721.683266 -1731.449816 -1740.932732 -1606.013277
27313    gdb_27314             CC1=NC(=N)C(N)=CO1       3.30072    1.401800    0.990980   2.8460   78.16 -0.2034 -0.0208  0.1826  1152.6256  0.125565 -434.109500 -434.101256 -434.100312 -434.142290  31.189 -1604.896311 -1613.943108 -1622.833028 -1495.349554
27314    gdb_27315             CC1=NC(=N)C(O)=CN1       3.33576    1.387800    0.986090   5.1544   78.03 -0.1982 -0.0104  0.1878  1150.4338  0.126149 -434.123935 -434.115843 -434.114899 -434.156984  30.545 -1613.954403 -1623.096582 -1631.986502 -1504.570172
27315    gdb_27316              Cc1c[nH]c(nc1=O)C       3.21585    1.367170    0.970820   7.1059   79.07 -0.2254 -0.0138  0.2116  1198.0566  0.136487 -418.086031 -418.077322 -418.076378 -418.119687  31.778 -1738.773473 -1748.417659 -1757.900575 -1623.392766
27316    gdb_27317                 Cc1coc(nc1=O)C       3.24472    1.385240    0.982540   4.7118   74.41 -0.2454 -0.0376  0.2078  1172.9503  0.123693 -437.954286 -437.945795 -437.944851 -437.987683  30.607 -1668.373239 -1677.265669 -1686.155589 -1559.567570
27317    gdb_27318            Cc1[nH]cc(c(=O)n1)N       3.30039    1.387520    0.983840   6.7243   77.45 -0.1985 -0.0118  0.1867  1156.7642  0.125902 -434.138142 -434.129768 -434.128824 -434.171513  31.416 -1622.869423 -1631.834644 -1640.724564 -1513.687250
27318    gdb_27319               Cc1nc(=O)c(co1)N       3.34353    1.403450    0.995630   4.4596   72.63 -0.2186 -0.0363  0.1823  1132.2611  0.113045 -454.005091 -453.996927 -453.995983 -454.038007  30.313 -1551.649662 -1559.858107 -1568.155031 -1448.919536
27319    gdb_27320            Cc1[nH]cc(c(=O)n1)O       3.36461    1.393130    0.991320   6.4429   72.23 -0.2194 -0.0246  0.1948  1129.5184  0.113968 -454.020451 -454.012506 -454.011562 -454.054053  29.363 -1561.288200 -1569.634070 -1577.930994 -1458.988545
27320    gdb_27321               Cc1nc(=O)c(co1)O       3.27109    1.409380    0.991040   5.8970   67.87 -0.2424 -0.0403  0.2020  1117.4617  0.100298 -473.871354 -473.863337 -473.862393 -473.904243  29.256 -1479.999429 -1487.411566 -1495.115494 -1383.989925
27321    gdb_27322             NC1=CC(=N)C(O)=CN1       3.20758    1.346400    0.950600   6.1207   79.33 -0.1804  0.0047  0.1852  1169.5317  0.126823 -434.097268 -434.089135 -434.088191 -434.129427  32.040 -1597.220621 -1606.337071 -1615.226991 -1487.277906
27322    gdb_27323     NC1=CC(=[NH2+])C([O-])=CO1       3.39273    1.366760    0.975020   6.6651   78.17 -0.1655 -0.0269  0.1386  1130.2930  0.113509 -453.980211 -453.972244 -453.971299 -454.012188  31.254 -1536.037238 -1544.369302 -1552.665599 -1432.717881
27323    gdb_27324            c1c(=O)c(c[nH]c1N)N       3.28585    1.343420    0.956320   6.1743   78.42 -0.1844  0.0009  0.1852  1165.9274  0.127142 -434.128029 -434.119901 -434.118956 -434.160125  32.103 -1616.523425 -1625.643013 -1634.532306 -1506.541177
27324    gdb_27325               c1c(=O)c(coc1N)N       3.33520    1.366780    0.971250   4.5898   73.94 -0.2030 -0.0137  0.1893  1136.7785  0.114313 -453.997549 -453.989633 -453.988688 -454.029532  31.050 -1546.916989 -1555.281056 -1563.577353 -1443.601397
27325    gdb_27326            c1c(=O)c(c[nH]c1N)O       3.20887    1.349740    0.951940   7.5087   73.54 -0.1992 -0.0030  0.1962  1151.0525  0.114294 -453.994015 -453.985963 -453.985019 -454.026175  31.254 -1544.699372 -1552.978098 -1561.275022 -1441.494850
27326    gdb_27327               c1c(=O)c(coc1N)O       3.25219    1.374330    0.966810   5.9237   69.25 -0.2226 -0.0176  0.2050  1121.9889  0.101508 -473.863624 -473.855801 -473.854857 -473.895678  30.098 -1475.148785 -1482.682658 -1490.386586 -1378.615310
27327    gdb_27328            c1c(=O)c(c[nH]c1O)N       3.30509    1.348100    0.958540   4.8319   73.29 -0.1887 -0.0004  0.1883  1139.8558  0.114621 -454.008991 -454.001114 -454.000169 -454.040901  31.020 -1554.096947 -1562.485487 -1570.781784 -1450.735547
27328    gdb_27329               NC1=CNC(O)=NC1=N       3.30199    1.416590    0.992370   3.9798   74.06 -0.1859  0.0024  0.1884  1111.3121  0.115753 -450.180409 -450.172664 -450.171720 -450.212283  30.553 -1500.788175 -1509.258919 -1517.555843 -1397.043994
27329    gdb_27330          c1c(c(=O)nc([nH]1)O)N       3.33940    1.420770    0.997730   5.4181   68.53 -0.2012 -0.0106  0.1905  1090.2331  0.103506 -470.079093 -470.071549 -470.070605 -470.110855  29.445 -1449.482412 -1457.190732 -1464.894660 -1352.405514
27330    gdb_27331               NC1=COC(O)=CC1=N       3.32485    1.365260    0.968810   3.0485   74.35 -0.1975 -0.0090  0.1885  1134.1372  0.114250 -453.976855 -453.969081 -453.968137 -454.008752  30.624 -1533.931318 -1542.384492 -1550.681416 -1430.561760
27331    gdb_27332               c1c(=O)c(coc1O)N       3.35396    1.370030    0.973620   4.5408   68.96 -0.2120 -0.0227  0.1894  1112.4833  0.101922 -473.875170 -473.867550 -473.866606 -473.906977  29.655 -1482.394004 -1490.055261 -1497.759189 -1385.705534
27332    gdb_27333               NC1=COC(O)=NC1=N       3.35642    1.431640    1.004650   4.0541   69.38 -0.2089 -0.0164  0.1925  1087.8782  0.102963 -470.042890 -470.035361 -470.034417 -470.074692  29.298 -1426.764703 -1434.482436 -1442.186364 -1329.712906
27333    gdb_27334             c1c(c(=O)nc(o1)O)N       3.38133    1.441760    1.011810   3.1325   63.90 -0.2220 -0.0314  0.1906  1065.0622  0.090895 -489.943508 -489.936198 -489.935254 -489.975207  28.070 -1376.672542 -1383.639147 -1390.750079 -1286.293676
27334    gdb_27335             NC1=NC(=N)C(N)=CO1       3.32782    1.432320    1.003130   3.8580   74.20 -0.1987 -0.0058  0.1930  1110.0144  0.115238 -450.168720 -450.160847 -450.159903 -450.200718  30.881 -1493.453222 -1501.843645 -1510.140569 -1389.786853
27335    gdb_27336      NC1=[NH+]C(=N)C([O-])=CN1       3.22479    1.398510    0.980650   8.4459   79.98 -0.1742 -0.0304  0.1438  1126.3080  0.115171 -450.144451 -450.136465 -450.135520 -450.176945  30.381 -1478.224206 -1486.543721 -1494.840017 -1374.869081
27336    gdb_27337          c1c(c(=O)nc([nH]1)N)N       3.32234    1.413520    0.993850   6.9357   73.55 -0.1938 -0.0042  0.1896  1116.2213  0.115520 -450.194511 -450.186557 -450.185613 -450.226553  31.099 -1509.637307 -1517.976901 -1526.273825 -1405.998548
27337    gdb_27338             c1c(c(=O)nc(o1)N)N       3.36675    1.437080    1.008820   5.0855   68.76 -0.2105 -0.0192  0.1913  1088.4760  0.102701 -470.065983 -470.058178 -470.057234 -470.097994  30.093 -1441.255769 -1448.800309 -1456.504237 -1344.335121
27338    gdb_27339          c1c(c(=O)nc([nH]1)N)O       3.38855    1.420760    1.002170   6.8928   68.64 -0.2133 -0.0143  0.1990  1088.2593  0.103577 -470.077396 -470.069905 -470.068961 -470.109097  29.155 -1448.417529 -1456.159107 -1463.863035 -1351.302353
27339    gdb_27340             OC1=CC(=N)C(O)=CN1       3.20325    1.347830    0.950390   6.3314   75.28 -0.1888 -0.0024  0.1864  1147.2715  0.113805 -453.967619 -453.959665 -453.958721 -453.999718  31.068 -1528.135645 -1536.475867 -1544.772791 -1424.892844
27340    gdb_27341            c1c(=O)c(c[nH]c1O)O       3.22896    1.354240    0.954090   6.3756   68.54 -0.2034 -0.0041  0.1993  1125.0789  0.101701 -473.874851 -473.867009 -473.866065 -473.906877  30.229 -1482.193828 -1489.715779 -1497.419707 -1385.642783
27341    gdb_27342               c1c(=O)c(coc1O)O       3.27227    1.377070    0.969200   6.0742   64.42 -0.2329 -0.0268  0.2061  1097.8135  0.089100 -493.740775 -493.733226 -493.732282 -493.772680  28.720 -1410.330870 -1417.148128 -1424.259060 -1320.441461
27342    gdb_27343             OC1=NC(=N)C(O)=CN1       3.37840    1.420880    1.000210   4.0015   69.34 -0.2027 -0.0066  0.1961  1083.8779  0.103708 -470.063883 -470.056607 -470.055663 -470.095414  28.605 -1439.938000 -1447.814493 -1455.518421 -1342.716148
27343    gdb_27344             CC1=CC(=N)N=C(C)O1       1.99826    1.842380    0.970110   4.1974   81.31 -0.2274 -0.0210  0.2064  1199.0198  0.136024 -418.062127 -418.053575 -418.052631 -418.095392  31.483 -1723.773498 -1733.516203 -1742.999119 -1608.147435
27344    gdb_27345             CC1=CC(=N)N=C(N)O1       2.06244    1.850120    0.981680   5.1280   77.97 -0.2190 -0.0100  0.2090  1159.7001  0.125667 -434.122077 -434.113856 -434.112912 -434.154704  31.186 -1612.788491 -1621.849721 -1630.739641 -1503.139451
27345    gdb_27346             CC1=CC(=N)N=C(O)N1       2.01387    1.830910    0.964780   5.2416   77.37 -0.2054 -0.0060  0.1994  1169.6070  0.126271 -434.130903 -434.122807 -434.121863 -434.163458  30.797 -1618.326886 -1627.466554 -1636.356474 -1508.632665
27346    gdb_27347             CC1=CC(=N)N=C(O)O1       2.07545    1.855270    0.985580   2.9294   73.19 -0.2316 -0.0202  0.2115  1137.3289  0.113801 -454.000137 -453.992376 -453.991432 -454.032480  29.219 -1548.540982 -1557.002314 -1565.299238 -1445.451294
27347    gdb_27348            Cc1cc(=O)cc([nH]1)C       1.85751    1.798370    0.924270   6.9581   83.98 -0.2069 -0.0068  0.2001  1254.2512  0.148186 -402.027418 -402.018616 -402.017672 -402.060819  32.853 -1850.597460 -1861.072467 -1871.148379 -1728.679363
27348    gdb_27349               Cc1cc(=O)cc(o1)C       1.96294    1.776080    0.943340   4.7503   79.79 -0.2257 -0.0279  0.1978  1220.2635  0.135441 -421.895976 -421.887458 -421.886514 -421.929113  31.535 -1780.387360 -1790.152028 -1799.634944 -1665.041166
27349    gdb_27350            Cc1cc(=O)cc([nH]1)N       1.89002    1.811940    0.932080   7.1271   80.68 -0.2037 -0.0020  0.2017  1217.4898  0.137546 -418.077371 -418.068875 -418.067931 -418.110176  32.503 -1733.339245 -1743.117091 -1752.600007 -1617.424528
27350    gdb_27351               Cc1cc(=O)cc(o1)N       2.00622    1.790580    0.952440   5.6914   76.78 -0.2174 -0.0159  0.2015  1182.3952  0.124708 -437.949390 -437.941120 -437.940176 -437.982024  31.412 -1665.300954 -1674.332064 -1683.221984 -1556.016497
27351    gdb_27352            Cc1cc(=O)cc([nH]1)O       1.90602    1.814350    0.934950   5.9446   75.83 -0.2094 -0.0046  0.2048  1193.1495  0.125055 -437.958412 -437.950167 -437.949223 -437.991047  31.383 -1670.962341 -1680.009138 -1688.899058 -1561.678511
27352    gdb_27353               Cc1cc(=O)cc(o1)O       2.01339    1.795360    0.954700   5.8291   72.04 -0.2268 -0.0253  0.2016  1160.1665  0.112241 -457.826648 -457.818631 -457.817687 -457.859161  30.065 -1600.550183 -1608.851500 -1617.148424 -1497.927361
27353    gdb_27354            Cc1cc(=O)nc([nH]1)C       1.94277    1.820790    0.951060   7.8442   79.08 -0.2223 -0.0150  0.2073  1212.4204  0.136321 -418.087067 -418.078350 -418.077406 -418.120683  31.836 -1739.423573 -1749.062738 -1758.545654 -1624.017765
27354    gdb_27355               Cc1cc(=O)nc(o1)C       2.00018    1.842170    0.970510   5.7051   74.96 -0.2417 -0.0360  0.2057  1179.3382  0.123450 -437.957748 -437.949250 -437.948306 -437.991172  30.660 -1670.545675 -1679.433712 -1688.323632 -1561.756949
27355    gdb_27356            Cc1cc(=O)nc([nH]1)N       1.99665    1.829630    0.961620   8.0577   75.82 -0.2189 -0.0106  0.2082  1173.5097  0.125957 -434.144722 -434.136393 -434.135449 -434.177496  31.436 -1626.998433 -1635.991892 -1644.881812 -1517.441636
27356    gdb_27357               Cc1cc(=O)nc(o1)N       2.06888    1.848450    0.982540   6.4229   71.71 -0.2330 -0.0234  0.2096  1139.3436  0.113107 -454.019012 -454.010846 -454.009902 -454.051698  30.415 -1560.385215 -1568.592405 -1576.889329 -1457.510762
27357    gdb_27358            Cc1cc(=O)nc([nH]1)O       2.01299    1.835470    0.965850   6.6140   71.08 -0.2289 -0.0181  0.2109  1149.1924  0.113958 -454.029463 -454.021544 -454.020600 -454.061973  29.730 -1566.943311 -1575.305496 -1583.602420 -1463.958417
27358    gdb_27359               Cc1cc(=O)nc(o1)O       2.08066    1.854790    0.986630   4.4355   67.07 -0.2471 -0.0351  0.2120  1117.0857  0.101337 -473.896758 -473.889103 -473.888159 -473.929125  28.323 -1495.940668 -1503.579962 -1511.283890 -1399.603604
27359    gdb_27360             CC1=NC(=N)C=C(N)O1       2.02542    1.871260    0.979390   5.2352   78.38 -0.2077 -0.0153  0.1924  1161.3654  0.125272 -434.114538 -434.106209 -434.105265 -434.147380  31.352 -1608.057701 -1617.051160 -1625.941080 -1498.543575
27360    gdb_27361             CC1=NC(=N)C=C(O)N1       1.96500    1.861250    0.961600   5.5908   77.31 -0.1993 -0.0070  0.1922  1171.0885  0.125487 -434.119618 -434.111273 -434.110329 -434.152533  31.415 -1611.245447 -1620.228866 -1629.118786 -1501.777129
27361    gdb_27362             CC1=NC(=N)C=C(O)O1       2.02776    1.879110    0.981240   5.3247   73.48 -0.2208 -0.0246  0.1962  1139.2926  0.112708 -453.991552 -453.983430 -453.982486 -454.024302  30.142 -1543.153818 -1551.388618 -1559.685542 -1440.319525
27362    gdb_27363             CC1=NC(=N)N=C(C)N1       2.00272    1.863770    0.977150   7.4053   80.53 -0.2215 -0.0220  0.1994  1191.5901  0.136724 -414.246089 -414.237283 -414.236339 -414.280164  31.856 -1678.336199 -1687.918889 -1697.401805 -1562.858228
27363    gdb_27364             CC1=NC(=N)N=C(C)O1       1.97539    1.965170    0.997310   5.1658   76.35 -0.2495 -0.0299  0.2196  1158.9661  0.124058 -434.120608 -434.112117 -434.111173 -434.154163  30.557 -1611.866681 -1620.758483 -1629.648403 -1502.799969
27364    gdb_27365      CC1=NC(=N)[NH+]=C(N)[N-]1       2.00348    1.948670    0.994370   4.5514   77.54 -0.2169 -0.0227  0.1943  1146.1074  0.126647 -430.320023 -430.311712 -430.310768 -430.352884  31.253 -1576.126278 -1585.130405 -1594.020325 -1466.263885
27365    gdb_27366             CC1=NC(=N)N=C(N)O1       2.03922    1.973550    1.009610   6.3513   73.24 -0.2337 -0.0217  0.2120  1119.3885  0.113671 -450.181434 -450.173241 -450.172296 -450.214345  30.319 -1501.431372 -1509.620992 -1517.917288 -1398.337918
27366    gdb_27367             CC1=NC(=N)N=C(O)N1       2.03842    1.910600    0.992330   6.2623   72.56 -0.2247 -0.0195  0.2052  1128.6352  0.114263 -450.187399 -450.179353 -450.178409 -450.220368  29.793 -1505.174463 -1513.456327 -1521.753251 -1402.117405
27367    gdb_27368             CC1=NC(=N)N=C(O)O1       2.05126    1.978220    1.013360   3.9983   68.54 -0.2506 -0.0330  0.2177  1097.4116  0.101816 -470.058723 -470.051024 -470.050080 -470.091297  28.294 -1436.700053 -1444.311110 -1452.015038 -1340.132693
27368    gdb_27369            Cc1[nH]c(cc(=O)n1)N       1.95183    1.859110    0.959360   8.3106   76.00 -0.2181 -0.0094  0.2087  1175.3008  0.125597 -434.137809 -434.129359 -434.128415 -434.170884  31.588 -1622.660463 -1631.577993 -1640.467913 -1513.292547
27369    gdb_27370               Cc1nc(=O)cc(o1)N       2.02790    1.871730    0.979910   6.8652   72.18 -0.2314 -0.0243  0.2071  1141.4183  0.112740 -454.012180 -454.003942 -454.002998 -454.045035  30.579 -1556.098073 -1564.260083 -1572.557007 -1453.329669
27370    gdb_27371            Cc1[nH]c(cc(=O)n1)O       1.95787    1.870580    0.962370   6.9795   71.24 -0.2251 -0.0145  0.2107  1151.1382  0.113191 -454.018112 -454.009959 -454.009015 -454.050995  30.310 -1559.820457 -1568.035804 -1576.332728 -1457.069623
27371    gdb_27372               Cc1nc(=O)cc(o1)O       2.03017    1.879000    0.981780   6.4258   67.49 -0.2447 -0.0348  0.2098  1119.7625  0.100287 -473.888486 -473.880514 -473.879570 -473.921232  29.178 -1490.749913 -1498.190288 -1505.894216 -1394.650675
27372    gdb_27373               Cc1nc(=O)nc(o1)C       1.98131    1.964270    0.998600   6.3588   70.06 -0.2574 -0.0452  0.2122  1139.3128  0.111435 -454.017860 -454.009358 -454.008414 -454.051972  29.753 -1559.662324 -1567.658672 -1575.955596 -1457.682699
27373    gdb_27374            Cc1[nH]c(nc(=O)n1)N       2.02744    1.907180    0.989870   9.0959   71.06 -0.2336 -0.0207  0.2130  1132.4123  0.113939 -450.204119 -450.195805 -450.194860 -450.237367  30.532 -1515.666413 -1523.780105 -1532.076401 -1412.784430
27374    gdb_27375               Cc1nc(=O)nc(o1)N       2.04752    1.972180    1.011110   7.4433   67.03 -0.2493 -0.0331  0.2162  1099.2763  0.101007 -470.080515 -470.072294 -470.071350 -470.113697  29.615 -1450.374729 -1457.658226 -1465.362154 -1354.188895
27375    gdb_27376               Cc1nc(=O)nc(o1)O       2.05742    1.979240    1.015130   5.0893   62.51 -0.2646 -0.0462  0.2184  1077.4168  0.089301 -489.957189 -489.949546 -489.948602 -489.989968  27.419 -1385.257493 -1392.015137 -1399.126069 -1295.556336
27376    gdb_27377             NC1=CC(=N)C=C(O)O1       2.04413    1.816270    0.962790   5.1798   75.00 -0.2017  0.0030  0.2046  1144.1669  0.113825 -453.979277 -453.971292 -453.970348 -454.011514  30.843 -1535.451145 -1543.771914 -1552.068838 -1432.294940
27377    gdb_27378             NC1=CC(=N)N=C(N)O1       2.08877    1.880060    0.991110   5.7461   74.92 -0.2034  0.0071  0.2105  1122.4390  0.115055 -450.173370 -450.165416 -450.164472 -450.205580  30.863 -1496.371139 -1504.710734 -1513.007658 -1392.837802
27378    gdb_27379             NC1=CC(=N)N=C(O)N1       2.02799    1.865690    0.973780   5.4788   74.21 -0.1982  0.0089  0.2071  1132.3809  0.115713 -450.180314 -450.172547 -450.171602 -450.212356  30.329 -1500.728562 -1509.185500 -1517.481797 -1397.089803
27379    gdb_27380             NC1=CC(=N)N=C(O)O1       2.10295    1.887150    0.995480   4.0138   70.23 -0.2121 -0.0010  0.2111  1099.5020  0.103013 -470.051933 -470.044367 -470.043423 -470.083909  29.129 -1432.439267 -1440.133783 -1447.837711 -1335.496657
27380    gdb_27381            c1c(=O)cc([nH]c1N)N       1.92237    1.828040    0.940700   7.1588   77.52 -0.2021  0.0040  0.2060  1180.1325  0.127134 -434.127506 -434.119415 -434.118471 -434.159682  31.893 -1616.195238 -1625.338044 -1634.227964 -1506.263191
27381    gdb_27382               c1c(=O)cc(oc1N)N       2.04673    1.807930    0.961750   6.1621   73.65 -0.2113 -0.0015  0.2098  1144.8219  0.114031 -454.001471 -453.993441 -453.992497 -454.033700  31.134 -1549.378079 -1557.670611 -1565.967535 -1446.216855
27382    gdb_27383            c1c(=O)cc([nH]c1N)O       1.93598    1.832530    0.943150   6.0679   72.57 -0.2062  0.0065  0.2127  1156.2788  0.114393 -454.008022 -454.000066 -453.999122 -454.040140  31.031 -1553.488891 -1561.827858 -1570.124782 -1450.258013
27383    gdb_27384               c1c(=O)cc(oc1N)O       2.05372    1.813370    0.963910   6.7600   68.99 -0.2196 -0.0090  0.2106  1122.5850  0.101425 -473.878416 -473.870572 -473.869628 -473.910567  29.988 -1484.430898 -1491.951593 -1499.655521 -1387.958292
27384    gdb_27385            c1c([nH]c(nc1=O)N)N       2.00786    1.867440    0.970810   8.3063   72.79 -0.2161  0.0006  0.2166  1135.9123  0.115514 -450.195473 -450.187538 -450.186594 -450.227642  30.854 -1510.240971 -1518.592488 -1526.889412 -1406.681905
27385    gdb_27386               c1c(oc(nc1=O)N)N       2.09401    1.880820    0.992210   7.2121   68.84 -0.2261 -0.0054  0.2206  1101.7359  0.102480 -470.072031 -470.064152 -470.063207 -470.104248  30.132 -1445.050943 -1452.549048 -1460.252349 -1348.259562
27386    gdb_27387            c1c([nH]c(nc1=O)O)N       2.02440    1.873910    0.974690   7.1172   68.01 -0.2230 -0.0019  0.2211  1111.8986  0.103277 -470.079943 -470.072285 -470.071341 -470.111972  29.463 -1450.015794 -1457.652579 -1465.356507 -1353.106442
27387    gdb_27388               c1c(oc(nc1=O)O)N       2.10669    1.889200    0.996690   5.6526   64.27 -0.2355 -0.0146  0.2209  1078.8981  0.090548 -489.950545 -489.943097 -489.942153 -489.982487  28.286 -1381.088323 -1387.968332 -1395.079264 -1290.861942
27388    gdb_27389      NC1=[NH+]C(=N)C=C([O-])N1       1.98810    1.889010    0.969080   8.0720   75.39 -0.1728 -0.0145  0.1583  1133.5070  0.114740 -450.177314 -450.169266 -450.168322 -450.209646  31.211 -1498.846035 -1507.126643 -1515.423567 -1395.389253
27389    gdb_27390             NC1=NC(=N)N=C(N)O1       2.07232    2.011970    1.022020   6.8739   70.05 -0.2233  0.0030  0.2263  1080.2169  0.103425 -466.240889 -466.233077 -466.232133 -466.273138  29.870 -1390.135748 -1397.675269 -1405.379197 -1293.004257
27390    gdb_27391      NC1=[NH+]C(=N)N=C(O)[N-]1       2.05106    1.992010    1.010980   3.7205   69.20 -0.2190 -0.0134  0.2056  1082.5387  0.104597 -466.263412 -466.255913 -466.254969 -466.295308  28.930 -1404.269133 -1412.005064 -1419.708992 -1306.916132
27391    gdb_27392             NC1=NC(=N)N=C(O)O1       2.08010    2.024240    1.026300   4.8591   65.36 -0.2352 -0.0056  0.2296  1057.5546  0.091379 -486.118979 -486.111549 -486.110605 -486.150988  28.113 -1325.907064 -1332.797741 -1339.908673 -1235.362536
27392    gdb_27393            c1c([nH]c(nc1=O)N)O       2.01530    1.878260    0.973390   7.1395   67.95 -0.2213  0.0039  0.2252  1112.0840  0.102825 -470.075554 -470.067765 -470.066821 -470.107671  29.926 -1447.261657 -1454.816238 -1462.520166 -1350.407526
27393    gdb_27394          c1([nH]c(nc(=O)n1)N)N       2.04521    1.954330    1.002200   9.3406   68.00 -0.2307 -0.0017  0.2290  1092.7330  0.103856 -466.262628 -466.254819 -466.253875 -466.294918  29.827 -1403.777166 -1411.318569 -1419.022497 -1306.671403
27394    gdb_27395             c1(nc(=O)nc(o1)N)N       2.08398    2.010670    1.024180   8.1428   63.94 -0.2419 -0.0090  0.2330  1059.4010  0.090793 -486.141444 -486.133633 -486.132688 -486.173829  29.188 -1340.004054 -1346.655649 -1353.765954 -1249.695469
27395    gdb_27396             c1(nc(=O)nc(o1)O)N       2.09114    2.023810    1.028670   6.2198   59.41 -0.2546 -0.0189  0.2356  1036.8313  0.078790 -506.019349 -506.011912 -506.010968 -506.051536  27.336 -1275.659281 -1281.657012 -1288.174948 -1191.964013
27396    gdb_27397             OC1=CC(=N)C=C(O)N1       1.92901    1.842090    0.943950   5.0002   74.54 -0.1935  0.0056  0.1991  1155.3498  0.113888 -453.981087 -453.973173 -453.972229 -454.013168  30.949 -1536.586936 -1544.952258 -1553.249182 -1433.332840
27397    gdb_27398             OC1=CC(=N)C=C(O)O1       2.04988    1.822180    0.964670   5.5095   70.14 -0.2111 -0.0034  0.2078  1121.9270  0.100986 -473.856104 -473.848161 -473.847217 -473.888459  29.912 -1470.429917 -1477.888489 -1485.592417 -1374.085323
27398    gdb_27399             OC1=CC(=N)N=C(O)N1       2.03377    1.878170    0.976440   4.3624   69.01 -0.2037  0.0087  0.2124  1108.4711  0.103043 -470.060082 -470.052466 -470.051522 -470.092103  29.371 -1437.552838 -1445.215978 -1452.919906 -1340.638466
27399    gdb_27400            c1c(=O)cc([nH]c1O)O       1.95074    1.836630    0.945980   4.9049   67.67 -0.2117  0.0077  0.2194  1132.2174  0.101846 -473.888432 -473.880708 -473.879764 -473.920404  29.949 -1490.716028 -1498.312024 -1506.015952 -1394.131098
27400    gdb_27401               c1c(=O)cc(oc1O)O       2.05830    1.819960    0.965900   6.6128   64.33 -0.2283 -0.0168  0.2116  1100.5907  0.088700 -493.754751 -493.747032 -493.746088 -493.786909  28.899 -1419.100936 -1425.811517 -1432.922449 -1329.370286
27401    gdb_27402             OC1=NC(=N)N=C(O)N1       2.06077    1.975180    1.008530   5.1260   64.40 -0.2272 -0.0043  0.2229  1065.4131  0.091899 -486.128154 -486.120871 -486.119927 -486.160146  27.670 -1331.664459 -1338.647379 -1345.758311 -1241.109263
27402    gdb_27403             OC1=NC(=N)N=C(O)O1       2.09037    2.025870    1.028810   4.7422   60.76 -0.2515 -0.0178  0.2337  1036.7128  0.079132 -505.991552 -505.984516 -505.983571 -506.023339  26.391 -1258.216413 -1264.465776 -1270.983084 -1174.270142
27403    gdb_27404             c1(=O)nc(oc(n1)O)O       2.09462    2.039610    1.033370   3.8371   54.83 -0.2694 -0.0328  0.2366  1014.8034  0.067164 -525.894664 -525.887859 -525.886915 -525.926381  25.063 -1209.689260 -1215.195024 -1221.119964 -1132.436627
27404    gdb_27405              CC1=CC(=N)C=NC=N1       2.53611    1.640870    1.063070   1.0833   85.13 -0.2401 -0.0785  0.1616  1110.2828  0.125308 -396.941868 -396.933973 -396.933029 -396.974395  29.492 -1636.381575 -1645.648000 -1654.537920 -1526.925807
27405    gdb_27406              CC1=CC(=N)N=CC=N1       2.61250    1.622850    1.086880   2.5934   83.79 -0.2373 -0.0891  0.1482  1099.5188  0.125159 -396.940602 -396.932742 -396.931797 -396.973093  29.505 -1635.587148 -1644.875537 -1653.764829 -1526.108791
27406    gdb_27407              CC1=CC(=N)N=CN=C1       2.53508    1.649220    1.085430   3.1775   82.14 -0.2451 -0.0818  0.1633  1099.8913  0.125628 -396.946671 -396.938796 -396.937851 -396.979167  29.361 -1639.395500 -1648.674476 -1657.563768 -1529.920280
27407    gdb_27408                 Cc1ccccc(=O)c1       2.31711    1.615810    0.957600   4.5083   88.98 -0.2311 -0.0748  0.1563  1195.6127  0.137576 -384.744243 -384.736305 -384.735361 -384.777062  29.954 -1821.849390 -1831.978640 -1841.461556 -1706.559671
27408    gdb_27409                 Cc1cc(=O)cccn1       2.43559    1.618740    0.978280   2.8397   84.30 -0.2458 -0.0935  0.1522  1158.9481  0.125169 -400.788666 -400.780707 -400.779763 -400.822104  29.274 -1701.121051 -1710.347943 -1719.237863 -1592.597134
27409    gdb_27410                 Cc1cc(=O)ccnc1       2.35472    1.643850    0.973870   3.1604   83.83 -0.2457 -0.0919  0.1538  1162.3018  0.125231 -400.786721 -400.778728 -400.777784 -400.820105  29.279 -1699.900546 -1709.106103 -1717.996023 -1591.342744
27410    gdb_27411                 Cc1ccncc(=O)c1       2.37867    1.635570    0.984050   4.2929   84.93 -0.2363 -0.0838  0.1525  1156.8816  0.125063 -400.785518 -400.777564 -400.776620 -400.818570  29.375 -1699.145652 -1708.375682 -1717.265602 -1590.379517
27411    gdb_27412                 Cc1cc(=O)cncn1       2.53256    1.640680    1.048880   2.3478   79.55 -0.2466 -0.0888  0.1577  1097.7570  0.112809 -416.835612 -416.827777 -416.826833 -416.868193  28.722 -1581.975917 -1590.391440 -1598.688364 -1479.291599
27412    gdb_27413                 Cc1cccnc(=O)c1       2.48469    1.631860    1.062370   5.2422   81.90 -0.2455 -0.0780  0.1675  1114.2366  0.125106 -400.792669 -400.784849 -400.783905 -400.825113  29.316 -1703.632969 -1712.947085 -1721.837005 -1594.485309
27413    gdb_27414                 Cc1cc(=O)nccn1       2.61874    1.637100    1.104900   3.8010   77.73 -0.2527 -0.0936  0.1590  1071.2495  0.112706 -416.836008 -416.828266 -416.827322 -416.868397  28.662 -1582.224410 -1590.698292 -1598.995216 -1479.419611
27414    gdb_27415                 Cc1cc(=O)ncnc1       2.53903    1.664980    1.102370   4.8662   76.13 -0.2525 -0.0884  0.1641  1072.0640  0.113213 -416.841500 -416.833752 -416.832808 -416.873882  28.496 -1585.670690 -1594.140806 -1602.437730 -1482.861498
27415    gdb_27416              CC1=NC(=N)C=CC=N1       2.48455    1.722940    1.118710   2.7283   82.28 -0.2403 -0.0804  0.1599  1079.9525  0.125385 -396.951453 -396.943575 -396.942631 -396.983957  29.485 -1642.396248 -1651.673341 -1660.563262 -1532.926048
27416    gdb_27417              CC1=NC(=N)C=CN=C1       2.39296    1.750850    1.104710   3.0042   83.22 -0.2361 -0.0840  0.1520  1087.2148  0.125169 -396.942800 -396.934895 -396.933951 -396.975355  29.585 -1636.966413 -1646.226563 -1655.116483 -1527.528216
27417    gdb_27418              CC1=NC(=N)C=NC=C1       2.48124    1.721250    1.153980   2.6988   82.40 -0.2405 -0.0702  0.1703  1065.9604  0.125248 -396.945098 -396.937240 -396.936296 -396.977502  29.487 -1638.408429 -1647.698072 -1656.587992 -1528.875478
27418    gdb_27419              CC1=NC(=N)C=NC=N1       2.60842    1.742090    1.206300   2.2950   76.90 -0.2425 -0.0819  0.1606  1020.9684  0.113525 -412.999992 -412.992253 -412.991309 -413.032296  28.563 -1524.250736 -1532.725873 -1541.022797 -1421.032409
27419    gdb_27420              CC1=NC(=N)N=CC=C1       2.56542    1.705820    1.178470   5.0507   80.65 -0.2494 -0.0833  0.1661  1055.1525  0.125445 -396.949476 -396.941707 -396.940762 -396.981713  29.344 -1641.155663 -1650.501155 -1659.390447 -1531.517918
27420    gdb_27421              CC1=NC(=N)N=CC=N1       2.68270    1.722190    1.219270   4.1611   76.11 -0.2479 -0.0988  0.1491  1016.6133  0.113385 -412.996552 -412.988878 -412.987934 -413.028733  28.553 -1522.092105 -1530.608030 -1538.904954 -1418.796594
27421    gdb_27422              CC1=NC(=N)N=CN=C1       2.60362    1.744840    1.214290   3.8604   75.59 -0.2510 -0.0954  0.1557  1018.8674  0.113528 -412.996301 -412.988598 -412.987654 -413.028534  28.541 -1521.934601 -1530.432328 -1538.729252 -1418.671720
27422    gdb_27423                 Cc1ccccc(=O)n1       2.39572    1.707870    1.089720   4.8851   81.85 -0.2437 -0.0745  0.1692  1099.1808  0.124940 -400.796506 -400.788645 -400.787701 -400.828999  29.464 -1706.040721 -1715.329109 -1724.219029 -1596.923809
27423    gdb_27424                 Cc1ncccc(=O)n1       2.52694    1.714770    1.140580   4.2362   76.37 -0.2481 -0.0867  0.1614  1052.8809  0.112961 -416.846673 -416.838919 -416.837975 -416.879059  28.623 -1588.916794 -1597.383145 -1605.680069 -1486.110112
27424    gdb_27425                 Cc1cnccc(=O)n1       2.43736    1.740040    1.126780   3.7361   77.34 -0.2507 -0.0885  0.1622  1060.0571  0.112722 -416.838449 -416.830654 -416.829710 -416.870913  28.738 -1583.756160 -1592.196783 -1600.493707 -1480.998424
27425    gdb_27426                 Cc1ccncc(=O)n1       2.48799    1.721720    1.143840   3.9787   77.23 -0.2432 -0.0778  0.1654  1052.2187  0.112854 -416.842774 -416.834992 -416.834047 -416.875211  28.667 -1586.470136 -1594.918918 -1603.215214 -1483.695457
27426    gdb_27427                 Cc1ncncc(=O)n1       2.62023    1.740140    1.199010   2.8982   71.57 -0.2478 -0.0888  0.1590  1005.6973  0.101135 -432.897589 -432.889927 -432.888982 -432.929917  27.741 -1472.262871 -1479.897773 -1487.601073 -1375.797167
27427    gdb_27428                 Cc1cccnc(=O)n1       2.58576    1.716520    1.188890   5.9042   75.19 -0.2499 -0.0890  0.1609  1032.0877  0.113270 -416.850159 -416.842530 -416.841586 -416.882319  28.350 -1591.104290 -1599.649080 -1607.946004 -1488.155791
27428    gdb_27429                 Cc1nccnc(=O)n1       2.70142    1.733930    1.233450   4.7958   70.50 -0.2525 -0.1045  0.1480   992.5726  0.101191 -432.896561 -432.889026 -432.888082 -432.928667  27.570 -1471.617792 -1479.332387 -1487.036315 -1375.012781
27429    gdb_27430                 Cc1cncnc(=O)n1       2.61983    1.756150    1.223750   5.1563   70.26 -0.2539 -0.1026  0.1514   996.7227  0.101309 -432.895848 -432.888286 -432.887342 -432.928001  27.562 -1471.170378 -1478.868031 -1486.571959 -1374.594860
27430    gdb_27431              NC1=CC(=N)C=NC=N1       2.57834    1.667570    1.067450   1.8203   83.69 -0.2130 -0.0770  0.1361  1074.9897  0.114859 -413.000398 -412.992811 -412.991867 -413.032417  29.221 -1524.505505 -1533.076023 -1541.372947 -1421.108337
27431    gdb_27432              NC1=CC(=N)N=CN=C1       2.56283    1.673120    1.084720   4.4654   80.32 -0.2256 -0.0806  0.1450  1067.9705  0.114926 -412.997866 -412.990253 -412.989309 -413.029902  29.183 -1522.916652 -1531.470855 -1539.767779 -1419.530152
27432    gdb_27433               c1ccc(=O)cc(c1)N       2.35216    1.639220    0.966690   5.4500   86.38 -0.2155 -0.0696  0.1460  1156.8431  0.126861 -400.798771 -400.791088 -400.790143 -400.831014  29.879 -1707.462029 -1716.862114 -1725.751406 -1598.188239
27433    gdb_27434                 c1cncc(cc1=O)N       2.39494    1.667150    0.983520   4.5452   81.78 -0.2326 -0.0858  0.1468  1123.5984  0.114438 -416.841331 -416.833607 -416.832663 -416.873957  29.260 -1585.564641 -1594.049818 -1602.346742 -1482.908561
27434    gdb_27435                 c1cncc(=O)cc1N       2.40742    1.663990    0.989860   5.8262   82.27 -0.2248 -0.0790  0.1458  1119.8140  0.114365 -416.841709 -416.833965 -416.833021 -416.874427  29.361 -1585.801839 -1594.274466 -1602.571390 -1483.203490
27435    gdb_27436              NC1=CC(=O)C=NC=N1       2.57221    1.671650    1.054580   4.0619   77.71 -0.2314 -0.0853  0.1462  1060.8414  0.102425 -432.897411 -432.889866 -432.888922 -432.929467  28.497 -1472.151174 -1479.859495 -1487.563423 -1375.514788
27436    gdb_27437               c1cc(cc(=O)nc1)N       2.50576    1.653960    1.056070   6.3125   80.18 -0.2263 -0.0761  0.1502  1084.9759  0.114305 -416.845113 -416.837499 -416.836555 -416.877162  29.291 -1587.937880 -1596.492083 -1604.789007 -1484.919727
27437    gdb_27438               c1cnc(=O)cc(n1)N       2.65040    1.660250    1.097360   4.9096   76.70 -0.2314 -0.0927  0.1386  1041.8851  0.102187 -432.893625 -432.886176 -432.885232 -432.925570  28.407 -1469.775425 -1477.543987 -1485.247915 -1373.069386
27438    gdb_27439                 c1c(cncnc1=O)N       2.56715    1.686950    1.099410   6.0772   74.77 -0.2404 -0.0858  0.1546  1041.3411  0.102332 -432.893871 -432.886340 -432.885396 -432.925814  28.511 -1469.929792 -1477.646898 -1485.350826 -1373.222498
27439    gdb_27440              NC1=NC(=N)C=CN=C1       2.40821    1.787490    1.085310   4.4302   80.98 -0.2300 -0.0800  0.1499  1063.0652  0.115024 -413.005255 -412.997646 -412.996702 -413.037440  29.194 -1527.553316 -1536.110029 -1544.406953 -1424.260315
27440    gdb_27441              NC1=NC(=N)C=NC=C1       2.46263    1.769850    1.121940   4.6322   80.10 -0.2345 -0.0660  0.1686  1045.7867  0.115134 -413.011226 -413.003664 -413.002720 -413.043233  29.111 -1531.300173 -1539.886378 -1548.183302 -1427.895474
27441    gdb_27442              NC1=NC(=N)C=NC=N1       2.60962    1.783260    1.175430   3.2025   74.78 -0.2415 -0.0778  0.1637   999.6569  0.103460 -429.069384 -429.061923 -429.060979 -429.101314  28.183 -1419.190670 -1426.951073 -1434.655001 -1322.115027
27442    gdb_27443              NC1=NC(=N)N=CC=C1       2.57850    1.744280    1.176060   5.8366   78.10 -0.2371 -0.0783  0.1587  1023.4169  0.115209 -413.010647 -413.003206 -413.002262 -413.042419  28.906 -1530.936845 -1539.598979 -1547.895903 -1427.384682
27443    gdb_27444              NC1=NC(=N)N=CC=N1       2.70708    1.756740    1.213660   4.4700   73.89 -0.2395 -0.0951  0.1444   986.5337  0.103187 -429.060050 -429.052688 -429.051744 -429.091819  28.132 -1413.333501 -1421.156028 -1428.859956 -1316.156829
27444    gdb_27445              NC1=NC(=N)N=CN=C1       2.61828    1.784790    1.211580   5.1090   73.21 -0.2467 -0.0902  0.1565   987.3719  0.103207 -429.057730 -429.050311 -429.049367 -429.089507  28.239 -1411.877680 -1419.664439 -1427.368367 -1314.706029
27445    gdb_27446               c1ccc(=O)nc(c1)N       2.39882    1.749110    1.072650   5.9096   79.52 -0.2360 -0.0704  0.1656  1073.5223  0.114794 -416.859533 -416.851996 -416.851052 -416.891565  29.049 -1596.986560 -1605.589081 -1613.886005 -1493.957739
27446    gdb_27447               c1cc(=O)nc(nc1)N       2.54336    1.751770    1.119470   4.6416   74.31 -0.2417 -0.0846  0.1570  1028.3008  0.102849 -432.912652 -432.905196 -432.904251 -432.944665  28.190 -1481.715039 -1489.479208 -1497.182508 -1385.051670
27447    gdb_27448                 c1cncc(nc1=O)N       2.44452    1.779890    1.108320   5.1475   75.00 -0.2459 -0.0840  0.1619  1034.6779  0.102423 -432.901710 -432.894155 -432.893210 -432.933774  28.502 -1474.848835 -1482.550881 -1490.254181 -1378.217469
27448    gdb_27449                 c1cncc(=O)nc1N       2.48496    1.767990    1.128260   5.4250   74.74 -0.2352 -0.0725  0.1627  1025.1105  0.102611 -432.906652 -432.899133 -432.898189 -432.938623  28.415 -1477.949985 -1485.674621 -1493.378549 -1381.260261
27449    gdb_27450              NC1=NC(=O)C=NC=N1       2.63230    1.783030    1.184020   4.0350   69.34 -0.2396 -0.0858  0.1538   978.0443  0.091057 -448.964421 -448.957084 -448.956140 -448.996237  27.320 -1365.596381 -1372.546043 -1379.656975 -1275.186767
27450    gdb_27451               c1cc(nc(=O)nc1)N       2.59424    1.756850    1.187130   6.9379   72.50 -0.2448 -0.0827  0.1621  1000.0183  0.102990 -432.911927 -432.904613 -432.903669 -432.943601  27.989 -1481.260095 -1489.113370 -1496.817298 -1384.384000
27451    gdb_27452               c1cnc(=O)nc(n1)N       2.71976    1.771490    1.228240   5.5958   68.17 -0.2460 -0.0996  0.1464   961.9785  0.090971 -448.961052 -448.953821 -448.952877 -448.992717  27.192 -1363.482303 -1370.498481 -1377.609413 -1272.977935
27452    gdb_27453               c1c(nc(=O)ncn1)N       2.62926    1.798240    1.221560   6.5774   67.74 -0.2499 -0.0958  0.1541   964.9103  0.090906 -448.958071 -448.950758 -448.949814 -448.989778  27.362 -1361.611699 -1368.576421 -1375.687353 -1271.133686
27453    gdb_27454              OC1=CC(=N)C=NC=C1       2.42574    1.665090    1.015350   3.4310   83.21 -0.2201 -0.0756  0.1444  1105.0927  0.114119 -416.820089 -416.812542 -416.811598 -416.852266  28.892 -1572.235095 -1580.831340 -1589.128264 -1469.297263
27454    gdb_27455              OC1=CC(=N)C=NC=N1       2.58767    1.676330    1.068880   2.1197   78.50 -0.2307 -0.0891  0.1416  1053.0992  0.102639 -432.879765 -432.872519 -432.871574 -432.911608  27.571 -1461.078150 -1468.974096 -1476.677397 -1364.308105
27455    gdb_27456              OC1=CC(=N)N=CC=C1       2.51226    1.645840    1.051420   5.2317   81.14 -0.2224 -0.0802  0.1422  1086.2674  0.114027 -416.823905 -416.816338 -416.815394 -416.856040  28.959 -1574.629669 -1583.213365 -1591.510289 -1471.665482
27456    gdb_27457               c1ccc(=O)cc(c1)O       2.36323    1.641920    0.968810   3.5816   81.08 -0.2307 -0.0771  0.1536  1133.8047  0.114682 -420.677445 -420.670143 -420.669199 -420.709424  28.234 -1643.599811 -1652.350424 -1660.647348 -1540.897923
27457    gdb_27458               c1cc(=O)cc(nc1)O       2.49481    1.650620    0.993380   4.4844   77.30 -0.2408 -0.1005  0.1403  1095.6295  0.102576 -436.728814 -436.721562 -436.720618 -436.761136  27.290 -1527.230149 -1535.122957 -1542.826885 -1431.120871
27458    gdb_27459                 c1cncc(cc1=O)O       2.39821    1.673250    0.985600   4.0716   76.88 -0.2442 -0.0972  0.1470  1101.9067  0.101909 -436.716107 -436.708644 -436.707700 -436.748667  27.843 -1519.256392 -1527.016796 -1534.720724 -1423.296461
27459    gdb_27460                 c1cncc(=O)cc1O       2.41710    1.668090    0.997600   5.2259   77.45 -0.2352 -0.0879  0.1473  1094.9272  0.101831 -436.716074 -436.708627 -436.707683 -436.748454  27.944 -1519.235685 -1527.006128 -1534.710056 -1423.162802
27460    gdb_27461               c1cc(cc(=O)nc1)O       2.51239    1.661950    1.058950   4.5315   74.90 -0.2449 -0.0834  0.1615  1061.4827  0.102093 -436.723497 -436.716257 -436.715313 -436.755309  27.677 -1523.893684 -1531.794022 -1539.497950 -1427.464376
27461    gdb_27462              OC1=NC(=N)C=CC=C1       2.35906    1.768220    1.029270   2.9557   81.24 -0.2291 -0.0792  0.1499  1091.4991  0.115378 -416.844987 -416.837700 -416.836756 -416.877376  27.977 -1587.858814 -1596.618212 -1604.915136 -1485.054014
27462    gdb_27463              OC1=NC(=N)C=CC=N1       2.53069    1.757400    1.094650   4.0497   75.54 -0.2441 -0.0939  0.1502  1037.7965  0.103257 -432.891647 -432.884463 -432.883519 -432.923646  27.204 -1468.534212 -1476.469064 -1484.172992 -1371.862058
27463    gdb_27464              OC1=NC(=N)C=NC=C1       2.46420    1.780980    1.117050   2.4315   75.39 -0.2469 -0.0773  0.1695  1026.9496  0.103089 -432.891698 -432.884530 -432.883586 -432.923520  27.291 -1468.566215 -1476.511107 -1484.215035 -1371.782992
27464    gdb_27465              OC1=NC(=N)C=NC=N1       2.63543    1.786140    1.183910   2.5218   69.79 -0.2548 -0.0921  0.1626   976.6517  0.091352 -448.943695 -448.936645 -448.935701 -448.975368  26.357 -1352.590629 -1359.720387 -1366.831319 -1262.091281
27465    gdb_27466              OC1=NC(=N)N=CC=C1       2.57659    1.756600    1.172540   4.0574   73.34 -0.2502 -0.0875  0.1628  1003.9037  0.103170 -432.892108 -432.885038 -432.884094 -432.923701  27.157 -1468.823494 -1476.829881 -1484.533809 -1371.896571
27466    gdb_27467              OC1=NC(=N)N=CC=N1       2.72984    1.762000    1.218990   5.6039   69.12 -0.2555 -0.1098  0.1457   964.6437  0.090979 -448.933559 -448.926565 -448.925621 -448.965096  26.437 -1346.230198 -1353.395096 -1360.506028 -1255.645509
27467    gdb_27468               c1ccc(=O)nc(c1)O       2.39939    1.759880    1.064650   4.1509   74.73 -0.2508 -0.0824  0.1684  1056.0799  0.102834 -436.741101 -436.733973 -436.733029 -436.772969  27.160 -1534.940352 -1542.910972 -1550.614900 -1438.546185
27468    gdb_27469               c1cc(=O)nc(nc1)O       2.54130    1.765680    1.126430   3.6141   69.12 -0.2568 -0.0962  0.1606  1005.5125  0.090915 -452.788145 -452.781145 -452.780201 -452.819873  26.206 -1415.856714 -1423.018475 -1430.129407 -1325.752069
27469    gdb_27470                 c1cncc(nc1=O)O       2.44544    1.789750    1.104270   2.8000   70.12 -0.2618 -0.0958  0.1660  1016.1422  0.090571 -452.781161 -452.774101 -452.773156 -452.812952  26.475 -1411.474191 -1418.598301 -1425.708606 -1321.409080
27470    gdb_27471                 c1cncc(=O)nc1O       2.48836    1.778590    1.125450   3.0629   70.01 -0.2483 -0.0851  0.1632  1005.5650  0.090682 -452.786251 -452.779208 -452.778264 -452.817959  26.418 -1414.668212 -1421.802990 -1428.913922 -1324.551017
27471    gdb_27472              OC1=NC(=O)C=NC=N1       2.66689    1.783700    1.196880   3.9964   64.44 -0.2536 -0.1002  0.1534   953.9216  0.078939 -468.837174 -468.830259 -468.829315 -468.868723  25.479 -1298.018682 -1304.344600 -1310.862536 -1214.179087
27472    gdb_27473               c1cc(nc(=O)nc1)O       2.59459    1.769560    1.186910   4.8915   67.82 -0.2583 -0.0928  0.1655   979.2035  0.090977 -452.792554 -452.785640 -452.784696 -452.824013  26.172 -1418.623401 -1425.839127 -1432.950059 -1328.349957
27473    gdb_27474               c1cnc(=O)nc(n1)O       2.71821    1.786340    1.236200   3.8287   63.23 -0.2602 -0.1109  0.1493   939.3371  0.078985 -468.836048 -468.829256 -468.828312 -468.867455  25.249 -1297.312107 -1303.715208 -1310.233144 -1213.383405
27474    gdb_27475             CC1=CC(=N)NC(=N)O1       2.07227    1.837550    0.979850   2.2386   78.57 -0.2411 -0.0264  0.2147  1158.6998  0.125716 -434.117750 -434.109667 -434.108723 -434.150552  30.503 -1610.073260 -1619.221086 -1628.111006 -1500.534034
27475    gdb_27476             CC1=CC(=N)NC(=O)N1       2.00612    1.832780    0.963520   2.9413   77.22 -0.2237 -0.0216  0.2021  1168.5455  0.126636 -434.155731 -434.147696 -434.146752 -434.188326  30.499 -1633.906679 -1643.084626 -1651.974546 -1524.237559
27476    gdb_27477             CC1=CC(=N)NC(=O)O1       2.07421    1.845050    0.982410   1.6643   73.14 -0.2485 -0.0336  0.2149  1138.0926  0.113776 -454.023999 -454.016162 -454.015218 -454.056538  29.262 -1563.514602 -1571.928243 -1580.225167 -1460.547905
27477    gdb_27478             CC1=CC(=N)OC(=O)N1       2.09276    1.825510    0.980970   4.8077   73.72 -0.2364 -0.0368  0.1997  1139.5176  0.113533 -454.025939 -454.017998 -454.017054 -454.058623  29.531 -1564.731970 -1573.080349 -1581.377273 -1461.856262
27478    gdb_27479             CC1=CC(=N)OC(=O)O1       2.14823    1.851120    1.000480   3.5811   69.53 -0.2623 -0.0484  0.2138  1109.4484  0.100522 -473.892915 -473.885136 -473.884192 -473.925609  28.374 -1493.529151 -1501.090634 -1508.794562 -1397.397282
27479    gdb_27480             CC1=CC(=O)NC(=N)N1       2.01180    1.829040    0.963790   3.3677   76.73 -0.2236 -0.0277  0.1960  1167.5877  0.126479 -434.152214 -434.144125 -434.143181 -434.184924  30.645 -1631.699730 -1640.843791 -1649.733711 -1522.102773
27480    gdb_27481             CC1=CC(=O)NC(=N)O1       2.08563    1.834310    0.981900   4.0774   72.43 -0.2492 -0.0406  0.2086  1137.1559  0.113555 -454.021437 -454.013538 -454.012593 -454.054107  29.423 -1561.906924 -1570.281659 -1578.577956 -1459.022431
27481    gdb_27482        Cc1cc(=O)[nH]c(=O)[nH]1       2.01817    1.831160    0.965840   4.7724   71.07 -0.2453 -0.0350  0.2102  1146.7051  0.114640 -454.060709 -454.052890 -454.051946 -454.093173  29.296 -1586.550457 -1594.975393 -1603.272317 -1483.536698
27482    gdb_27483           Cc1cc(=O)[nH]c(=O)o1       2.08714    1.842900    0.984680   3.2629   67.16 -0.2725 -0.0486  0.2239  1116.4805  0.101605 -473.927642 -473.919972 -473.919028 -473.960100  28.203 -1515.320656 -1522.950538 -1530.654466 -1419.040695
27483    gdb_27484             CC1=CC(=O)OC(=N)N1       2.08693    1.828160    0.980450   5.1562   73.31 -0.2363 -0.0438  0.1925  1139.3754  0.113303 -454.023400 -454.015361 -454.014417 -454.056306  29.740 -1563.138724 -1571.425608 -1579.722532 -1460.402323
27484    gdb_27485             CC1=CC(=O)OC(=N)O1       2.14645    1.849830    0.999720   3.6890   68.75 -0.2657 -0.0573  0.2084  1108.9360  0.100305 -473.887765 -473.879890 -473.878946 -473.920798  28.526 -1490.297479 -1497.798722 -1505.502650 -1394.378336
27485    gdb_27486             CC1=NC(=N)NC(=O)N1       2.02527    1.929860    0.994330   4.2681   72.13 -0.2451 -0.0359  0.2092  1124.1513  0.115114 -450.220974 -450.213056 -450.212112 -450.253791  29.259 -1526.243078 -1534.605262 -1542.902186 -1423.090638
27486    gdb_27487             CC1=NC(=N)NC(=O)O1       2.05496    1.975340    1.013490   2.8046   68.25 -0.2671 -0.0482  0.2189  1094.7969  0.102146 -470.090784 -470.083034 -470.082090 -470.123522  28.171 -1456.818619 -1464.397673 -1472.101601 -1360.354171
27487    gdb_27488             CC1=NC(=N)OC(=O)N1       2.10294    1.918610    1.009590   4.6188   68.84 -0.2656 -0.0509  0.2147  1098.6374  0.101644 -470.084607 -470.076748 -470.075803 -470.117627  28.432 -1452.942496 -1460.453151 -1468.156452 -1356.655005
27488    gdb_27489             CC1=NC(=N)OC(=O)O1       2.12851    1.970250    1.029680   2.6523   64.83 -0.2918 -0.0632  0.2286  1069.2744  0.088600 -489.952907 -489.945194 -489.944249 -489.985900  27.380 -1382.570499 -1389.284218 -1396.394523 -1293.003630
27489    gdb_27490             CC1=NC(=O)NC(=N)N1       2.00847    1.941820    0.993410   3.8628   71.75 -0.2528 -0.0383  0.2145  1125.3753  0.114729 -450.213681 -450.205678 -450.204734 -450.246733  29.435 -1521.666654 -1529.975501 -1538.272425 -1418.661680
27490    gdb_27491             CC1=NC(=O)NC(=N)O1       2.06326    1.961150    1.011760   4.0975   67.67 -0.2698 -0.0525  0.2174  1095.9730  0.101727 -470.083626 -470.075794 -470.074850 -470.116523  28.390 -1452.326910 -1459.854508 -1467.558436 -1355.962235
27491    gdb_27492             CC1=NC(=O)OC(=N)O1       2.12794    1.973980    1.030560   3.1597   63.93 -0.2956 -0.0701  0.2255  1068.2007  0.088440 -489.949174 -489.941361 -489.940416 -489.982486  27.467 -1380.228008 -1386.878976 -1393.989281 -1290.861314
27492    gdb_27493             NC1=CC(=N)NC(=N)O1       2.10284    1.868430    0.990130   3.6258   75.71 -0.2170 -0.0042  0.2128  1120.3458  0.114885 -450.171187 -450.163289 -450.162345 -450.203641  30.478 -1495.001287 -1503.376022 -1511.672946 -1391.621062
27493    gdb_27494             NC1=CC(=N)NC(=O)N1       2.02370    1.867400    0.972760   3.8817   74.12 -0.2109 -0.0047  0.2063  1130.9442  0.115899 -450.206544 -450.198747 -450.197803 -450.238713  30.291 -1517.188123 -1525.626236 -1533.923160 -1413.629057
27494    gdb_27495             NC1=CC(=N)NC(=O)O1       2.10523    1.876920    0.992910   2.7862   70.40 -0.2222 -0.0101  0.2122  1099.5065  0.102957 -470.078358 -470.070712 -470.069768 -470.110503  29.275 -1449.021192 -1456.665507 -1464.369435 -1352.184631
27495    gdb_27496             NC1=CC(=N)OC(=O)N1       2.10746    1.864080    0.990610   5.8456   70.70 -0.2214 -0.0185  0.2029  1101.7191  0.102788 -470.077440 -470.069732 -470.068788 -470.109703  29.362 -1448.445139 -1456.050548 -1463.754476 -1351.682624
27496    gdb_27497             NC1=CC(=N)OC(=O)O1       2.17150    1.890960    1.011330   4.8483   66.90 -0.2331 -0.0231  0.2100  1070.7712  0.089657 -489.948197 -489.940583 -489.939639 -489.980526  28.466 -1379.614932 -1386.390774 -1393.501706 -1289.631396
27497    gdb_27498             NC1=CC(=O)NC(=N)N1       2.02842    1.867200    0.973390   4.3964   73.61 -0.2154 -0.0085  0.2069  1129.3280  0.115716 -450.204759 -450.196896 -450.195952 -450.237016  30.538 -1516.068019 -1524.464717 -1532.761641 -1412.564175
27498    gdb_27499             NC1=CC(=O)NC(=N)O1       2.11290    1.870660    0.992760   5.5412   69.72 -0.2319 -0.0162  0.2158  1098.0097  0.102695 -470.077198 -470.069471 -470.068527 -470.109509  29.483 -1448.293282 -1455.886768 -1463.590696 -1351.560887
27499    gdb_27500        c1c([nH]c(=O)[nH]c1=O)N       2.03292    1.870790    0.975350   5.8424   68.08 -0.2302 -0.0155  0.2147  1108.5400  0.103830 -470.113211 -470.105607 -470.104662 -470.145246  29.214 -1470.891764 -1478.562434 -1486.265734 -1373.986176
27500    gdb_27501           c1c(oc(=O)[nH]c1=O)N       2.11379    1.880940    0.995710   4.7030   64.51 -0.2415 -0.0224  0.2191  1077.1110  0.090738 -489.984603 -489.977090 -489.976146 -490.016673  28.322 -1402.460025 -1409.299245 -1416.410177 -1312.313964
27501    gdb_27502             NC1=CC(=O)OC(=N)N1       2.09774    1.871670    0.990150   6.3764   70.20 -0.2273 -0.0226  0.2047  1101.1383  0.102560 -470.077218 -470.069402 -470.068458 -470.109639  29.695 -1448.305832 -1455.843470 -1463.547398 -1351.642463
27502    gdb_27503             NC1=CC(=O)OC(=N)O1       2.16634    1.894030    1.010850   5.3105   66.06 -0.2442 -0.0293  0.2150  1069.6587  0.089428 -489.946323 -489.938555 -489.937611 -489.979076  28.705 -1378.438980 -1385.118186 -1392.229118 -1288.721508
27503    gdb_27504     NC1=NC(=[NH2+])[N-]C(=N)O1       2.09918    1.994710    1.022960   5.6679   70.98 -0.2172 -0.0100  0.2073  1077.8989  0.102216 -466.256618 -466.248062 -466.247118 -466.290296  30.845 -1400.005837 -1407.078491 -1414.782419 -1303.771057
27504    gdb_27505             NC1=NC(=N)NC(=O)N1       2.04248    1.980170    1.006280   5.4404   68.90 -0.2335 -0.0107  0.2228  1084.7772  0.104654 -466.280168 -466.272561 -466.271617 -466.312347  29.017 -1414.783674 -1422.451834 -1430.155762 -1317.608258
27505    gdb_27506             NC1=NC(=N)NC(=O)O1       2.08907    2.019840    1.027060   4.3230   65.08 -0.2474 -0.0142  0.2332  1054.2808  0.091530 -486.154156 -486.146513 -486.145569 -486.186549  28.173 -1347.980948 -1354.737965 -1361.848897 -1257.677383
27506    gdb_27507             NC1=NC(=N)OC(=O)N1       2.11392    1.975200    1.021870   5.8973   65.65 -0.2490 -0.0248  0.2242  1059.0982  0.091136 -486.144727 -486.137137 -486.136193 -486.177160  28.287 -1342.064166 -1348.854441 -1355.965373 -1251.785701
27507    gdb_27508             NC1=NC(=N)OC(=O)O1       2.14070    2.034360    1.043090   4.4949   61.76 -0.2622 -0.0278  0.2345  1029.0223  0.077690 -506.017524 -506.009670 -506.008725 -506.050952  27.559 -1274.514077 -1280.250137 -1286.767445 -1191.597548
27508    gdb_27509             NC1=NC(=O)NC(=N)N1       2.02346    1.997400    1.005820   4.7518   68.55 -0.2466 -0.0119  0.2348  1085.3063  0.104287 -466.274339 -466.266659 -466.265715 -466.306588  29.274 -1411.125924 -1418.748276 -1426.452204 -1313.994433
27509    gdb_27510             NC1=NC(=O)NC(=N)O1       2.09824    2.006300    1.025680   5.6494   64.63 -0.2608 -0.0187  0.2421  1054.8510  0.090966 -486.148127 -486.140291 -486.139347 -486.180945  28.462 -1344.197697 -1350.833604 -1357.944536 -1254.160823
27510    gdb_27511             NC1=NC(=O)OC(=N)N1       2.10369    1.989370    1.022860   6.5131   65.06 -0.2616 -0.0264  0.2351  1058.1546  0.090979 -486.146311 -486.138604 -486.137660 -486.178835  28.536 -1343.058140 -1349.774997 -1356.885929 -1252.836779
27511    gdb_27512             NC1=NC(=O)OC(=N)O1       2.13893    2.040950    1.044400   4.9597   60.91 -0.2838 -0.0346  0.2492  1027.5341  0.077976 -506.016184 -506.008525 -506.007581 -506.049036  27.390 -1273.673215 -1279.531639 -1286.049575 -1190.395241
27512    gdb_27513             OC1=CC(=N)NC(=O)O1       2.10607    1.886120    0.995020   1.0622   65.37 -0.2387 -0.0189  0.2198  1077.6763  0.090599 -489.954906 -489.947559 -489.946615 -489.986891  27.790 -1383.824890 -1390.768277 -1397.879209 -1293.625491
27513    gdb_27514             OC1=CC(=N)OC(=O)O1       2.17076    1.900650    1.013370   2.8283   61.85 -0.2515 -0.0335  0.2180  1049.2032  0.077339 -509.823717 -509.816433 -509.815489 -509.855867  26.895 -1313.773550 -1319.867918 -1326.385854 -1230.415255
27514    gdb_27515             OC1=CC(=O)NC(=N)N1       2.03617    1.875140    0.976170   2.9063   68.69 -0.2252 -0.0132  0.2121  1106.1688  0.103352 -470.083449 -470.075905 -470.074961 -470.115500  29.122 -1452.215841 -1459.924161 -1467.628089 -1355.320294
27515    gdb_27516             OC1=CC(=O)NC(=N)O1       2.11440    1.879020    0.994890   4.3178   64.91 -0.2483 -0.0261  0.2221  1076.3936  0.090382 -489.953095 -489.945696 -489.944752 -489.985209  27.920 -1382.688471 -1389.599228 -1396.710160 -1292.570021
27516    gdb_27517           c1c(=O)[nH]c(=O)oc1O       2.11443    1.889430    0.997800   2.8177   59.71 -0.2621 -0.0343  0.2278  1055.7916  0.078546 -509.860101 -509.852985 -509.852040 -509.891937  26.588 -1336.604838 -1342.804627 -1349.321935 -1253.049504
27517    gdb_27518             OC1=NC(=N)NC(=O)O1       2.09837    2.019770    1.029160   2.1594   60.42 -0.2661 -0.0303  0.2358  1034.1309  0.079609 -506.025518 -506.018480 -506.017536 -506.057412  26.149 -1279.530384 -1285.778491 -1292.296427 -1195.651256
27518    gdb_27519             OC1=NC(=N)OC(=O)O1       2.14960    2.034420    1.045210   2.7967   57.06 -0.2867 -0.0462  0.2404  1009.1763  0.066003 -525.886733 -525.879714 -525.878770 -525.918893  25.434 -1204.712486 -1210.083963 -1216.008903 -1127.737839
27519    gdb_27520             OC1=NC(=O)NC(=N)N1       2.02893    2.011780    1.010160   2.6862   63.80 -0.2571 -0.0209  0.2363  1062.0972  0.092434 -486.155824 -486.148637 -486.147693 -486.187736  27.277 -1349.027633 -1356.070794 -1363.181726 -1258.422236
27520    gdb_27521             OC1=NC(=O)NC(=N)O1       2.09877    2.020920    1.029550   3.0468   59.98 -0.2738 -0.0354  0.2385  1033.5498  0.079543 -506.022715 -506.015689 -506.014745 -506.054672  26.063 -1277.771476 -1284.027114 -1290.545050 -1193.931881
27521    gdb_27522             OC1=NC(=O)OC(=N)O1       2.14085    2.055460    1.048640   2.3888   56.27 -0.3008 -0.0533  0.2474  1006.3679  0.066368 -525.888126 -525.881169 -525.880225 -525.920349  25.081 -1205.586606 -1210.996989 -1216.921929 -1128.651493
27522    gdb_27523             Cc1cc(c[nH]1)C2CC2       5.26510    0.893650    0.817390   1.7624   88.46 -0.1853  0.0458  0.2312  1466.8237  0.171916 -366.043605 -366.034663 -366.033719 -366.078744  33.501 -1997.088181 -2009.253070 -2020.514974 -1863.145757
27523    gdb_27524              CC1=CC(=CN1)C1CN1       4.15479    0.984590    0.849040   3.4971   84.90 -0.1946  0.0406  0.2352  1388.1673  0.161114 -382.085817 -382.077190 -382.076245 -382.119588  32.364 -1874.972419 -1886.445794 -1897.114074 -1746.548937
27524    gdb_27525              CC1=CC(=CN1)C1CO1       5.44763    0.906880    0.822490   2.6718   81.06 -0.1962  0.0398  0.2361  1408.4083  0.148183 -401.967652 -401.959094 -401.958150 -402.001436  31.558 -1813.093757 -1823.721877 -1833.797789 -1691.415997
27525    gdb_27526             Cc1cc(c[nH]1)N2CC2       4.79254    0.988800    0.857360   2.2186   85.11 -0.1775  0.0497  0.2272  1375.2734  0.160096 -382.077010 -382.068267 -382.067323 -382.110935  32.674 -1869.445947 -1880.846531 -1891.515439 -1741.119102
27526    gdb_27527                Cc1cc(co1)C2CC2       5.06094    0.925120    0.827600   0.6539   83.50 -0.2072  0.0267  0.2339  1429.1253  0.159659 -385.914523 -385.905979 -385.905035 -385.948504  31.909 -1928.359002 -1939.885088 -1950.553996 -1800.427487
27527    gdb_27528              CC1=CC(=CO1)C1CN1       4.35111    0.981280    0.854350   1.8554   80.65 -0.2115  0.0166  0.2282  1366.2099  0.148626 -401.955554 -401.947236 -401.946292 -401.989030  30.906 -1805.502153 -1816.280875 -1826.356787 -1683.631120
27528    gdb_27529              CC1=CC(=CO1)C1CO1       5.60131    0.913990    0.831280   2.1691   76.60 -0.2137  0.0168  0.2305  1381.5863  0.135662 -421.836774 -421.828511 -421.827566 -421.870303  30.134 -1743.237572 -1753.162255 -1762.644543 -1628.137361
27529    gdb_27530                Cc1cc(co1)N2CC2       5.01634    0.987570    0.863590   1.2606   80.89 -0.1953  0.0273  0.2227  1353.3454  0.147827 -401.947608 -401.939259 -401.938315 -401.981064  31.062 -1800.515966 -1811.275236 -1821.351148 -1678.632383
27530    gdb_27531             Cc1[nH]cc(n1)C2CC2       5.17853    0.934120    0.848800   3.1180   84.06 -0.1987  0.0347  0.2334  1409.0423  0.160464 -382.108212 -382.099479 -382.098534 -382.143293  32.226 -1889.025483 -1900.432342 -1911.100622 -1761.424038
27531    gdb_27532              CC1=NC(=CN1)C1CN1       3.92095    1.084280    0.909510   4.7180   80.68 -0.2037  0.0283  0.2319  1298.6888  0.149916 -398.153229 -398.144840 -398.143896 -398.186909  30.944 -1768.669885 -1779.403426 -1789.479338 -1646.566673
27532    gdb_27533              CC1=NC(=CN1)C1CO1       5.36024    0.948970    0.854350   3.4588   76.58 -0.2118  0.0282  0.2400  1350.9822  0.136703 -418.031366 -418.022996 -418.022052 -418.065217  30.301 -1704.470694 -1714.327605 -1723.810521 -1589.212351
27533    gdb_27534             Cc1[nH]cc(n1)N2CC2       4.01570    1.113580    0.940580   3.0389   80.68 -0.2047  0.0345  0.2392  1272.6324  0.148947 -398.144602 -398.136173 -398.135228 -398.178574  31.096 -1763.256364 -1773.964805 -1784.040090 -1641.336386
27534    gdb_27535                Cc1nc(co1)C2CC2       5.08263    0.961170    0.859660   0.9506   79.19 -0.2234  0.0127  0.2361  1373.8678  0.148165 -401.979773 -401.971368 -401.970424 -402.013914  30.774 -1820.699793 -1831.423922 -1841.499834 -1699.246054
27535    gdb_27536              CC1=NC(=CO1)C1CN1       4.10576    1.076050    0.913190   2.3782   76.45 -0.2218  0.0029  0.2247  1279.7400  0.137424 -418.023683 -418.015573 -418.014629 -418.057034  29.591 -1699.649542 -1709.669606 -1719.152522 -1584.077445
27536    gdb_27537              CC1=NC(=CO1)C1CO1       5.52918    0.953590    0.861740   1.5432   72.15 -0.2325  0.0029  0.2354  1326.8237  0.124217 -437.901360 -437.893263 -437.892319 -437.934863  28.965 -1635.161697 -1644.301366 -1653.191286 -1526.422545
27537    gdb_27538                Cc1nc(co1)N2CC2       4.20387    1.106190    0.945120   1.0028   76.42 -0.2247  0.0095  0.2342  1253.3320  0.136526 -418.015273 -418.007144 -418.006200 -418.048787  29.718 -1694.372191 -1704.380332 -1713.863248 -1578.902378
27538    gdb_27539             c1c(c[nH]c1N)C2CC2       4.93964    0.927490    0.823580   1.6197   83.64 -0.1804  0.0564  0.2368  1413.7292  0.161198 -382.088191 -382.079452 -382.078507 -382.122291  33.121 -1876.462126 -1887.865219 -1898.533500 -1748.245094
27539    gdb_27540              NC1=CC(=CN1)C1CN1       4.24436    0.987240    0.852650   3.5794   80.87 -0.1849  0.0468  0.2317  1350.5726  0.150200 -398.130275 -398.121777 -398.120833 -398.163755  32.138 -1754.266043 -1764.931186 -1775.007098 -1632.037330
27540    gdb_27541              NC1=CC(=CN1)C1CO1       5.53923    0.910430    0.825540   2.6074   76.88 -0.1865  0.0453  0.2318  1368.9365  0.137292 -418.011971 -418.003538 -418.002594 -418.045523  31.291 -1692.300157 -1702.117535 -1711.600451 -1576.854188
27541    gdb_27542             c1c(c[nH]c1N)N2CC2       4.89133    0.992070    0.860650   1.5332   80.99 -0.1709  0.0562  0.2271  1337.1435  0.149242 -398.121570 -398.112971 -398.112027 -398.155168  32.411 -1748.803577 -1759.405342 -1769.481254 -1626.648910
27542    gdb_27543                c1c(coc1N)C2CC2       5.15176    0.933160    0.833370   1.5541   79.93 -0.1818  0.0416  0.2234  1385.2755  0.148732 -401.960897 -401.952502 -401.951558 -401.994449  31.899 -1808.854933 -1819.585337 -1829.661249 -1687.031591
27543    gdb_27544              NC1=CC(=CO1)C1CN1       5.28086    0.935240    0.836260   2.6430   76.28 -0.1898  0.0330  0.2228  1354.0962  0.137619 -418.000163 -417.991915 -417.990971 -418.033721  30.896 -1684.890530 -1694.823998 -1704.306914 -1569.448327
27544    gdb_27545              NC1=CC(=CO1)C1CO1       5.69321    0.921970    0.836540   2.5952   73.02 -0.1878  0.0300  0.2179  1337.8891  0.124717 -437.883237 -437.875119 -437.874175 -437.916369  30.140 -1623.789352 -1632.915842 -1641.805762 -1514.817394
27545    gdb_27546                c1c(coc1N)N2CC2       5.11888    0.996530    0.870030   0.8381   77.29 -0.1772  0.0447  0.2219  1310.2605  0.136907 -417.994441 -417.986245 -417.985301 -418.027466  31.068 -1681.299924 -1691.266022 -1700.748938 -1565.523258
27546    gdb_27547              c1c(nc(o1)N)C2CC2       5.14624    0.974610    0.868060   1.4746   75.50 -0.2014  0.0321  0.2335  1327.7976  0.137716 -418.030981 -418.022973 -418.022029 -418.063981  30.528 -1704.229103 -1714.313172 -1723.796088 -1588.436750
27547    gdb_27548              NC1=NC(=CO1)C1CN1       4.21823    1.086850    0.921940   2.8866   72.84 -0.2060  0.0227  0.2287  1237.7592  0.126850 -434.075346 -434.067584 -434.066640 -434.107891  29.431 -1583.464368 -1592.813625 -1601.703545 -1473.763872
27548    gdb_27549              NC1=NC(=CO1)C1CO1       5.62154    0.964870    0.868930   2.8437   68.43 -0.2086  0.0204  0.2289  1281.9586  0.113644 -453.952666 -453.944914 -453.943969 -453.985379  28.785 -1518.752503 -1527.219482 -1535.515778 -1415.894992
27549    gdb_27550              c1c(nc(o1)N)N2CC2       4.31259    1.118160    0.954480   2.1470   72.86 -0.2027  0.0315  0.2342  1211.5306  0.125968 -434.066804 -434.059033 -434.058088 -434.099458  29.543 -1578.104186 -1587.447795 -1596.337088 -1468.472089
27550    gdb_27551             c1c(c[nH]c1O)C2CC2       4.99433    0.929660    0.824030   1.0249   79.02 -0.1795  0.0626  0.2421  1383.6402  0.148558 -401.967021 -401.958509 -401.957565 -402.000643  32.457 -1812.697798 -1823.354784 -1833.430696 -1690.918382
27551    gdb_27552              OC1=CC(=CN1)C1CN1       4.31412    0.987470    0.853130   2.7819   76.25 -0.1859  0.0514  0.2373  1322.5766  0.137530 -418.008903 -418.000622 -417.999678 -418.042006  31.453 -1690.374959 -1700.287719 -1709.770635 -1574.647239
27552    gdb_27553              OC1=CC(=CN1)C1CO1       5.59247    0.912920    0.826290   2.4497   72.26 -0.1853  0.0484  0.2338  1338.0513  0.124641 -437.890532 -437.882327 -437.881383 -437.923650  30.623 -1628.367030 -1637.438927 -1646.328847 -1519.386287
27553    gdb_27554             c1c(c[nH]c1O)N2CC2       4.97913    0.991580    0.861030   1.3891   76.27 -0.1718  0.0662  0.2380  1308.6856  0.136553 -418.000352 -417.991940 -417.990996 -418.033564  31.779 -1685.009130 -1694.839686 -1704.322602 -1569.349808
27554    gdb_27555           c1c(nc([nH]1)O)C2CC2       5.00325    0.972120    0.860370   1.8693   74.89 -0.1968  0.0515  0.2483  1325.2922  0.137734 -418.038465 -418.030435 -418.029490 -418.071792  30.663 -1708.925380 -1718.995645 -1728.477933 -1593.338222
27555    gdb_27556              OC1=NC(=CN1)C1CN1       4.07596    1.090510    0.916910   3.4246   72.27 -0.2000  0.0415  0.2415  1234.6301  0.126985 -434.083173 -434.075427 -434.074483 -434.115723  29.489 -1588.375881 -1597.735178 -1606.625098 -1478.678523
27556    gdb_27557              OC1=NC(=CN1)C1CO1       5.49423    0.959410    0.861230   2.3019   67.96 -0.2044  0.0374  0.2417  1279.9319  0.113840 -453.961317 -453.953610 -453.952666 -453.993996  28.803 -1524.181083 -1532.676300 -1540.973224 -1421.302237
27557    gdb_27558           c1c(nc([nH]1)O)N2CC2       4.16442    1.122140    0.949130   1.8183   72.25 -0.1980  0.0521  0.2501  1208.0769  0.126062 -434.074577 -434.066811 -434.065867 -434.107253  29.647 -1582.981814 -1592.328560 -1601.218480 -1473.363522
27558    gdb_27559              c1c(nc(o1)O)C2CC2       5.23635    0.972190    0.867700   2.4628   70.84 -0.2180  0.0238  0.2418  1303.8736  0.125142 -437.905377 -437.897584 -437.896640 -437.938473  29.280 -1637.682401 -1647.012832 -1655.902752 -1528.687853
27559    gdb_27560              c1c(nc(o1)O)N2CC2       4.39650    1.114580    0.955050   1.5637   68.45 -0.2191  0.0236  0.2427  1189.4895  0.113519 -453.941398 -453.933898 -453.932954 -453.973877  28.214 -1511.681731 -1520.306842 -1528.603766 -1408.677384
27560    gdb_27561                 Cc1cccc(c1)C#C       3.30588    1.193800    0.881870   0.9385   94.30 -0.2282 -0.0273  0.2009  1289.7632  0.136307 -347.601373 -347.593014 -347.592070 -347.634979  31.550 -1868.873032 -1878.738728 -1888.221644 -1754.333186
27561    gdb_27562                 Cc1cccc(c1)C#N       3.30913    1.198440    0.884620   4.8673   87.05 -0.2602 -0.0496  0.2106  1260.2907  0.126229 -363.707599 -363.699635 -363.698691 -363.741077  29.296 -1786.926631 -1796.151014 -1805.040934 -1678.683839
27562    gdb_27563                 Cc1cc(ccn1)C#C       3.54371    1.187010    0.894080   1.4865   89.47 -0.2536 -0.0483  0.2053  1258.0679  0.124678 -363.650651 -363.642487 -363.641543 -363.683830  30.444 -1751.191249 -1760.290129 -1769.180049 -1642.760831
27563    gdb_27564                 Cc1cc(ccn1)C#N       3.54289    1.191700    0.896680   2.6089   82.44 -0.2732 -0.0714  0.2018  1229.0881  0.114421 -379.754415 -379.746618 -379.745674 -379.787442  28.316 -1667.699921 -1676.139917 -1684.436841 -1565.551496
27564    gdb_27565                 Cc1cc(cnc1)C#C       3.42948    1.199190    0.893420   2.2338   89.72 -0.2406 -0.0400  0.2005  1260.3583  0.124761 -363.648640 -363.640422 -363.639477 -363.682150  30.435 -1749.929328 -1758.994323 -1767.883616 -1641.706616
27565    gdb_27566                 Cc1cc(cnc1)C#N       3.42461    1.204830    0.896220   4.3494   82.55 -0.2734 -0.0628  0.2105  1231.1518  0.114540 -379.753193 -379.745331 -379.744387 -379.786767  28.271 -1666.933105 -1675.332313 -1683.629237 -1565.127928
27566    gdb_27567                 Cc1ccnc(c1)C#C       3.42726    1.213300    0.901080   2.7553   89.81 -0.2410 -0.0403  0.2007  1253.4584  0.124609 -363.647625 -363.639422 -363.638477 -363.681148  30.420 -1749.292407 -1758.366814 -1767.256107 -1641.077852
27567    gdb_27568                 Cc1ccnc(c1)C#N       3.42172    1.219460    0.904090   6.1100   82.39 -0.2766 -0.0611  0.2155  1224.4746  0.114388 -379.752203 -379.744374 -379.743429 -379.785566  28.281 -1666.311871 -1674.731787 -1683.028084 -1564.374289
27568    gdb_27569                 Cc1cc(ncn1)C#C       3.68819    1.207050    0.914550   2.4707   84.74 -0.2553 -0.0607  0.1946  1221.4387  0.112901 -379.700354 -379.692304 -379.691360 -379.733535  29.408 -1633.776157 -1642.057394 -1650.354318 -1531.724369
27569    gdb_27570                 Cc1cc(ncn1)C#N       3.68835    1.211150    0.916910   4.2257   77.59 -0.2766 -0.0847  0.1918  1193.5656  0.102486 -395.802298 -395.794580 -395.793636 -395.835453  27.393 -1549.142763 -1556.743152 -1564.447080 -1453.452034
27570    gdb_27571                 Cc1cccc(n1)C#C       3.27186    1.268420    0.919240   1.9149   89.94 -0.2387 -0.0398  0.1988  1233.9421  0.124485 -363.649321 -363.641129 -363.640185 -363.682718  30.512 -1750.356662 -1759.437972 -1768.327892 -1642.063041
27571    gdb_27572                 Cc1cccc(n1)C#N       3.26933    1.274370    0.922160   5.6038   82.67 -0.2711 -0.0626  0.2085  1205.4898  0.114241 -379.753980 -379.746149 -379.745205 -379.787350  28.378 -1667.426955 -1675.845616 -1684.142540 -1565.493765
27572    gdb_27573                 Cc1nccc(n1)C#C       3.51108    1.258560    0.931790   1.6204   84.75 -0.2511 -0.0605  0.1906  1203.4526  0.112672 -379.700933 -379.692823 -379.691879 -379.734632  29.502 -1634.139485 -1642.383071 -1650.679995 -1532.412746
27573    gdb_27574                 Cc1nccc(n1)C#N       3.51089    1.263080    0.934250   3.5276   77.67 -0.2725 -0.0846  0.1879  1175.8279  0.102286 -395.802920 -395.795166 -395.794222 -395.836373  27.477 -1549.533074 -1557.110873 -1564.814801 -1454.029342
27574    gdb_27575                 Cc1cncc(n1)C#C       3.38979    1.271400    0.929920   0.5948   86.20 -0.2501 -0.0602  0.1898  1206.5601  0.112627 -379.693626 -379.685563 -379.684619 -379.726779  29.552 -1629.554277 -1637.827355 -1646.124279 -1527.484918
27575    gdb_27576                 Cc1cncc(n1)C#N       3.38424    1.277170    0.932590   4.3541   78.90 -0.2723 -0.0835  0.1888  1178.7262  0.102277 -395.796249 -395.788527 -395.787582 -395.829357  27.489 -1545.346962 -1552.944840 -1560.648141 -1449.626739
27576    gdb_27577                 Cc1ccnc(n1)C#C       3.38967    1.290860    0.940270   2.3026   84.93 -0.2506 -0.0490  0.2016  1197.6896  0.112652 -379.698497 -379.690414 -379.689470 -379.731897  29.505 -1632.610873 -1640.871402 -1649.168326 -1530.696509
27577    gdb_27578                 Cc1ccnc(n1)C#N       3.38961    1.296150    0.943070   6.3982   77.71 -0.2757 -0.0731  0.2027  1170.1904  0.102356 -395.801368 -395.793662 -395.792717 -395.834506  27.431 -1548.559180 -1556.167099 -1563.870400 -1452.857783
27578    gdb_27579                 Cc1ncnc(n1)C#C       3.64952    1.280960    0.953730   0.6768   79.58 -0.2693 -0.0721  0.1973  1167.2818  0.100936 -395.753215 -395.745194 -395.744250 -395.787065  28.484 -1518.342739 -1525.752993 -1533.456921 -1423.088128
27579    gdb_27580                 Cc1ncnc(n1)C#N       3.65045    1.284950    0.956000   4.1861   72.51 -0.2935 -0.0973  0.1962  1140.6929  0.090442 -411.853148 -411.845463 -411.844519 -411.887012  26.529 -1432.447425 -1439.179341 -1446.290273 -1343.578973
27580    gdb_27581                 C#Cc1cccc(c1)N       3.38030    1.204770    0.888920   2.0613   91.67 -0.2057 -0.0220  0.1837  1250.6023  0.125737 -363.652226 -363.644316 -363.643372 -363.684277  31.419 -1752.179576 -1761.437843 -1770.327763 -1643.041328
27581    gdb_27582               c1cc(cc(c1)N)C#N       3.38108    1.210660    0.892100   5.6050   84.66 -0.2236 -0.0434  0.1802  1220.6560  0.115629 -379.758979 -379.751463 -379.750519 -379.790834  29.213 -1670.563872 -1679.180199 -1687.477123 -1567.680007
27582    gdb_27583                 C#Cc1ccnc(c1)N       3.64513    1.199140    0.902880   1.7344   86.97 -0.2174 -0.0400  0.1774  1217.2956  0.114275 -379.708390 -379.700682 -379.699737 -379.740340  30.215 -1638.818820 -1647.314664 -1655.610960 -1535.994567
27583    gdb_27584                 c1cnc(cc1C#N)N       3.64157    1.205180    0.905970   3.7781   80.20 -0.2346 -0.0622  0.1724  1187.7116  0.103968 -395.813020 -395.805659 -395.804715 -395.844805  28.163 -1555.870915 -1563.695325 -1571.399253 -1459.320498
27584    gdb_27585                 C#Cc1cc(cnc1)N       3.51393    1.209540    0.900510   3.1723   87.52 -0.2170 -0.0363  0.1807  1221.4211  0.114077 -379.699011 -379.691223 -379.690279 -379.731030  30.348 -1632.933413 -1641.379056 -1649.675980 -1530.152459
27585    gdb_27586                 c1c(cncc1N)C#N       3.51203    1.215610    0.903650   5.4961   80.57 -0.2361 -0.0583  0.1778  1191.8372  0.103852 -395.804149 -395.796733 -395.795789 -395.835984  28.230 -1550.304283 -1558.094179 -1565.798107 -1453.785241
27586    gdb_27587                 c1cnc(cc1N)C#N       3.51043    1.231670    0.912200   7.3199   79.91 -0.2476 -0.0519  0.1956  1184.1799  0.103854 -395.807060 -395.799669 -395.798725 -395.838847  28.259 -1552.130961 -1559.936546 -1567.640474 -1455.581799
27587    gdb_27588                 C#Cc1cc(ncn1)N       3.79916    1.220940    0.924320   3.6548   82.01 -0.2408 -0.0473  0.1935  1179.6979  0.102557 -395.761632 -395.753993 -395.753049 -395.793600  29.265 -1523.624482 -1531.274445 -1538.978373 -1427.188899
27588    gdb_27589                 c1c(ncnc1N)C#N       3.79505    1.226970    0.927360   5.9367   75.09 -0.2592 -0.0699  0.1894  1150.8922  0.092044 -411.865020 -411.857622 -411.856678 -411.896943  27.382 -1439.897212 -1446.809223 -1453.920155 -1349.810765
27589    gdb_27590                 C#Cc1cccc(n1)N       3.36661    1.280290    0.928170   2.2083   87.74 -0.2131 -0.0347  0.1784  1194.3781  0.114136 -379.707242 -379.699540 -379.698596 -379.739172  30.259 -1638.098439 -1646.598049 -1654.894973 -1535.261637
27590    gdb_27591               c1cc(nc(c1)N)C#N       3.36824    1.286390    0.931380   6.1832   80.58 -0.2341 -0.0564  0.1776  1165.5850  0.103875 -395.812654 -395.805308 -395.804364 -395.844406  28.184 -1555.641247 -1563.475069 -1571.178997 -1459.070122
27591    gdb_27592                 C#Cc1ccnc(n1)N       3.62527    1.273970    0.942990   0.5907   82.34 -0.2286 -0.0519  0.1767  1161.4859  0.102515 -395.764583 -395.756950 -395.756006 -395.796550  29.271 -1525.476262 -1533.129989 -1540.833917 -1429.040051
27592    gdb_27593                 c1cnc(nc1C#N)N       3.62493    1.279470    0.945820   4.1605   75.46 -0.2480 -0.0746  0.1734  1133.3661  0.091983 -411.867800 -411.860402 -411.859458 -411.899743  27.385 -1441.641687 -1448.553698 -1455.664630 -1351.567790
27593    gdb_27594                 C#Cc1cncc(n1)N       3.48360    1.285240    0.939400   2.0878   84.26 -0.2243 -0.0530  0.1713  1166.5159  0.102186 -395.751340 -395.743723 -395.742779 -395.783269  29.360 -1517.166160 -1524.829927 -1532.533855 -1420.706104
27594    gdb_27595               c1c(nc(cn1)N)C#N       3.48310    1.291170    0.942390   5.5379   77.06 -0.2463 -0.0751  0.1712  1138.2816  0.091784 -411.854942 -411.847642 -411.846698 -411.886727  27.395 -1433.573176 -1440.546683 -1447.657615 -1343.400133
27595    gdb_27596                 C#Cc1nccc(n1)N       3.49109    1.305110    0.950330   3.6207   82.41 -0.2365 -0.0415  0.1950  1157.0978  0.102374 -395.759849 -395.752217 -395.751273 -395.791787  29.328 -1522.505634 -1530.159989 -1537.863917 -1426.051226
27596    gdb_27597                 c1cnc(nc1N)C#N       3.49241    1.311270    0.953510   7.5380   75.32 -0.2580 -0.0638  0.1942  1129.0908  0.091935 -411.863912 -411.856540 -411.855595 -411.895775  27.412 -1439.201932 -1446.130259 -1453.240563 -1349.077834
27597    gdb_27598                 C#Cc1ncnc(n1)N       3.77172    1.298720    0.966070   2.4318   76.80 -0.2564 -0.0588  0.1975  1124.4129  0.090541 -411.821118 -411.813233 -411.812289 -411.853968  28.417 -1412.348311 -1418.954726 -1426.065658 -1322.843565
27598    gdb_27599               c1nc(nc(n1)N)C#N       3.76854    1.303940    0.968740   5.6600   69.95 -0.2778 -0.0833  0.1946  1097.4178  0.080412 -427.922255 -427.914965 -427.914021 -427.954205  26.277 -1327.208518 -1333.299120 -1339.817056 -1243.516388
27599    gdb_27600                 C#Cc1cccc(c1)O       3.41670    1.202060    0.889220   0.8274   86.52 -0.2228 -0.0292  0.1936  1227.4571  0.113364 -383.530312 -383.522691 -383.521747 -383.562198  30.050 -1687.948382 -1696.499447 -1704.796371 -1585.444159
27600    gdb_27601               c1cc(cc(c1)O)C#N       3.41854    1.207420    0.892270   3.6732   79.53 -0.2455 -0.0515  0.1941  1197.8700  0.103272 -399.636129 -399.628911 -399.627966 -399.667819  27.788 -1605.745330 -1613.660101 -1621.363402 -1509.495490
27601    gdb_27602                 C#Cc1ccnc(c1)O       3.69779    1.198970    0.905400   0.9106   81.82 -0.2406 -0.0489  0.1917  1193.6543  0.102294 -399.590205 -399.582899 -399.581954 -399.621929  28.417 -1576.927607 -1584.787157 -1592.490458 -1480.699102
27602    gdb_27603                 c1cnc(cc1C#N)O       3.69344    1.204510    0.908300   3.4085   74.99 -0.2603 -0.0723  0.1880  1164.6574  0.092016 -415.693583 -415.686648 -415.685703 -415.725125  26.290 -1493.194061 -1500.397237 -1507.507541 -1403.228723
27603    gdb_27604                 C#Cc1cc(cnc1)O       3.54775    1.207220    0.900730   3.0858   82.41 -0.2341 -0.0442  0.1900  1198.6261  0.101698 -399.575620 -399.568123 -399.567179 -399.607474  28.966 -1567.775388 -1575.515084 -1583.219012 -1471.628459
27604    gdb_27605                 c1c(cncc1O)C#N       3.54662    1.212740    0.903720   3.7629   75.46 -0.2591 -0.0671  0.1920  1169.4689  0.091496 -415.679743 -415.672628 -415.671683 -415.711412  26.784 -1484.509336 -1491.599561 -1498.709865 -1394.623692
27605    gdb_27606                 C#Cc1cc(ccn1)O       3.54337    1.223170    0.909290   2.7106   81.90 -0.2442 -0.0392  0.2049  1190.6938  0.101859 -399.578036 -399.570626 -399.569682 -399.609825  28.743 -1569.291450 -1577.085739 -1584.789667 -1473.103733
27606    gdb_27607                 c1cnc(cc1O)C#N       3.54768    1.228000    0.912230   5.2174   74.90 -0.2750 -0.0625  0.2125  1162.0850  0.091621 -415.682246 -415.675214 -415.674270 -415.713845  26.600 -1486.079991 -1493.222299 -1500.333231 -1396.150422
27607    gdb_27608                 C#Cc1cc(ncn1)O       3.85186    1.220360    0.926740   1.3533   77.04 -0.2642 -0.0586  0.2056  1156.7840  0.090686 -415.641360 -415.634208 -415.633263 -415.673042  27.233 -1460.423659 -1467.490665 -1474.600969 -1370.546172
27608    gdb_27609                 c1c(ncnc1O)C#N       3.84904    1.225440    0.929510   4.4924   70.09 -0.2896 -0.0829  0.2067  1128.7794  0.080296 -431.743024 -431.736228 -431.735283 -431.774523  25.195 -1375.614562 -1382.015781 -1388.533090 -1291.999615
27609    gdb_27610                 C#Cc1cccc(n1)O       3.39839    1.281080    0.930360   1.0834   82.62 -0.2315 -0.0445  0.1870  1170.5474  0.102175 -399.589396 -399.582098 -399.581154 -399.621101  28.446 -1576.419952 -1584.284522 -1591.988450 -1480.179524
27610    gdb_27611               c1cc(nc(c1)O)C#N       3.40012    1.286350    0.933270   4.3403   75.46 -0.2583 -0.0673  0.1909  1142.4131  0.091928 -415.693467 -415.686543 -415.685599 -415.724985  26.313 -1493.121270 -1500.331348 -1507.442280 -1403.140872
27611    gdb_27612                 C#Cc1ccnc(n1)O       3.62528    1.279800    0.945880   2.6036   77.03 -0.2555 -0.0649  0.1906  1138.1526  0.090693 -415.641266 -415.634131 -415.633187 -415.672948  27.183 -1460.364673 -1467.442347 -1474.553279 -1370.487186
27612    gdb_27613                 c1cnc(nc1C#N)O       3.62551    1.284200    0.948300   2.0504   70.19 -0.2810 -0.0891  0.1919  1110.9470  0.080282 -431.742584 -431.735800 -431.734856 -431.774084  25.165 -1375.338458 -1381.747208 -1388.265144 -1291.724139
27613    gdb_27614                 C#Cc1cncc(n1)O       3.51061    1.286520    0.941500   1.3669   79.14 -0.2435 -0.0638  0.1797  1143.1546  0.090211 -415.631769 -415.624571 -415.623627 -415.663463  27.510 -1454.405220 -1461.443361 -1468.554293 -1364.535263
27614    gdb_27615               c1c(nc(cn1)O)C#N       3.51100    1.291560    0.944220   3.2333   71.92 -0.2719 -0.0872  0.1847  1115.5800  0.079867 -431.733851 -431.727010 -431.726066 -431.765366  25.444 -1369.858422 -1376.231403 -1382.749339 -1286.253515
27615    gdb_27616                 C#Cc1nccc(n1)O       3.52152    1.305600    0.952470   1.2313   77.46 -0.2556 -0.0538  0.2018  1133.9259  0.090521 -415.639896 -415.632746 -415.631802 -415.671558  27.291 -1459.504985 -1466.573247 -1473.684179 -1369.614949
27616    gdb_27617                 c1cnc(nc1O)C#N       3.52508    1.310380    0.955280   5.1175   70.40 -0.2867 -0.0778  0.2088  1106.7588  0.080190 -431.742110 -431.735326 -431.734382 -431.773572  25.228 -1375.041019 -1381.449768 -1387.967704 -1291.402854
27617    gdb_27618                 C#Cc1ncnc(n1)O       3.76916    1.303960    0.968800   1.9261   71.76 -0.2819 -0.0748  0.2072  1101.9328  0.079102 -431.695035 -431.688033 -431.687089 -431.726689  26.039 -1345.501033 -1351.772985 -1358.290921 -1261.983350
27618    gdb_27619               c1nc(nc(n1)O)C#N       3.77025    1.308120    0.971160   2.8155   64.96 -0.3041 -0.1002  0.2038  1075.6112  0.068617 -447.794328 -447.787673 -447.786729 -447.825786  24.085 -1259.204113 -1264.804630 -1270.729570 -1181.940812
27619    gdb_27620            Cc1c(cc([nH]1)N)C#C       3.01429    1.219140    0.875540   2.6927   87.44 -0.1822  0.0225  0.2047  1291.0088  0.135583 -380.884348 -380.874992 -380.874047 -380.918193  34.735 -1748.891428 -1758.130243 -1767.612532 -1633.885344
27620    gdb_27621            Cc1c(cc([nH]1)N)C#N       3.02820    1.225460    0.879750   6.4194   80.96 -0.2035  0.0021  0.2055  1260.7083  0.125760 -396.993602 -396.984741 -396.983797 -397.027153  32.249 -1668.845125 -1677.505377 -1686.395297 -1560.031927
27621    gdb_27622               Cc1c(cc(o1)N)C#C       3.08348    1.239180    0.889810   1.9013   83.51 -0.1846  0.0061  0.1907  1258.8044  0.122998 -400.756912 -400.747883 -400.746938 -400.790363  33.523 -1681.195130 -1689.750588 -1698.639880 -1572.679371
27622    gdb_27623               Cc1c(cc(o1)N)C#N       3.09936    1.244980    0.894070   5.3775   77.30 -0.2053 -0.0156  0.1896  1228.8652  0.112954 -416.864278 -416.855675 -416.854730 -416.897521  31.217 -1599.964090 -1607.897686 -1616.193983 -1497.695183
27623    gdb_27624            Cc1c(cc([nH]1)O)C#C       3.03087    1.224780    0.877060   2.0400   82.67 -0.1818  0.0205  0.2024  1262.7769  0.123006 -400.762715 -400.753608 -400.752664 -400.796132  33.996 -1684.836565 -1693.343077 -1702.232997 -1576.299470
27624    gdb_27625            Cc1c(cc([nH]1)O)C#N       3.04805    1.230370    0.881370   5.7252   76.28 -0.2050 -0.0006  0.2044  1232.7335  0.113184 -416.871611 -416.863002 -416.862058 -416.904792  31.448 -1604.565613 -1612.495445 -1620.792369 -1502.257801
27625    gdb_27626            Cc1c(nc([nH]1)N)C#N       2.94720    1.299980    0.908710   7.6763   76.78 -0.2145 -0.0075  0.2070  1213.9866  0.114432 -413.056769 -413.048276 -413.047332 -413.089783  31.022 -1559.878815 -1567.880810 -1576.177734 -1457.106018
27626    gdb_27627               Cc1c(nc(o1)N)C#C       2.98824    1.311830    0.917630   2.5142   78.84 -0.2015 -0.0024  0.1990  1214.2696  0.111956 -416.823702 -416.815070 -416.814125 -416.856703  32.094 -1574.502285 -1582.417683 -1590.713980 -1472.081521
27627    gdb_27628               Cc1c(nc(o1)N)C#N       3.00841    1.317130    0.922040   6.0965   72.65 -0.2262 -0.0251  0.2011  1185.1754  0.101760 -432.929305 -432.921068 -432.920123 -432.962111  29.914 -1492.164946 -1499.439031 -1507.142331 -1395.999192
27628    gdb_27629            Cc1c(nc([nH]1)O)C#C       2.94199    1.299890    0.906650   2.9925   78.22 -0.1972  0.0095  0.2067  1216.5408  0.112244 -416.830548 -416.821977 -416.821032 -416.863464  32.094 -1578.798211 -1586.751888 -1595.048184 -1476.324109
27629    gdb_27630            Cc1c(nc([nH]1)O)C#N       2.96382    1.304510    0.910980   6.3711   71.87 -0.2250 -0.0128  0.2122  1187.6197  0.102215 -432.937480 -432.929354 -432.928409 -432.970194  29.706 -1497.294832 -1504.638570 -1512.341871 -1401.071347
27630    gdb_27631               Cc1c(nc(o1)O)C#C       2.99106    1.317110    0.919680   0.7947   73.86 -0.2153 -0.0099  0.2054  1189.7855  0.099821 -436.700931 -436.692665 -436.691721 -436.733702  30.533 -1509.733316 -1516.989830 -1524.693758 -1413.905789
27631    gdb_27632            Cc1cc(c([nH]1)C)C#C       2.98552    1.210940    0.870870   2.9961   91.56 -0.1903  0.0207  0.2111  1328.0318  0.146461 -364.839971 -364.830469 -364.829525 -364.874097  35.021 -1869.648633 -1879.685012 -1889.760924 -1748.441504
27632    gdb_27633               Cc1cc(c(o1)C)C#C       3.05558    1.224240    0.883650   0.8192   86.95 -0.2054  0.0009  0.2062  1298.4747  0.133857 -384.710992 -384.701789 -384.700845 -384.744866  33.630 -1800.984088 -1810.319539 -1819.802455 -1686.356391
27633    gdb_27634            Cc1cc(c([nH]1)N)C#C       3.13452    1.206790    0.878040   2.8365   88.27 -0.1758  0.0291  0.2049  1296.1773  0.135679 -380.886225 -380.876929 -380.875984 -380.919845  34.767 -1750.069263 -1759.345728 -1768.828017 -1634.921989
27634    gdb_27635               Cc1cc(c(o1)N)C#C       3.22732    1.219730    0.891020   1.5803   84.30 -0.1810  0.0188  0.1998  1266.8761  0.123085 -400.759626 -400.750642 -400.749697 -400.792977  33.527 -1682.898189 -1691.481885 -1700.371177 -1574.319680
27635    gdb_27636            Cc1cc(c([nH]1)O)C#C       3.24573    1.202420    0.882200   1.8690   83.67 -0.1812  0.0311  0.2122  1273.1402  0.123222 -400.765610 -400.756603 -400.755659 -400.798966  33.743 -1686.653203 -1695.222466 -1704.112386 -1578.077831
27636    gdb_27637            Cc1cc(c([nH]1)C)C#N       2.99793    1.216230    0.874660   6.5879   84.83 -0.2156  0.0003  0.2159  1298.2660  0.136605 -380.949110 -380.940076 -380.939132 -380.983035  32.524 -1789.530166 -1798.971039 -1808.453955 -1674.574282
27637    gdb_27638               Cc1cc(c(o1)C)C#N       3.06954    1.229450    0.887540   4.5675   80.55 -0.2313 -0.0209  0.2105  1268.8403  0.123859 -400.817969 -400.809201 -400.808257 -400.851628  31.278 -1719.508947 -1728.228184 -1737.118104 -1611.123710
27638    gdb_27639            Cc1cc(c([nH]1)N)C#N       3.14366    1.213660    0.882120   6.2921   81.62 -0.1973  0.0108  0.2081  1266.0436  0.125806 -396.995712 -396.986904 -396.985960 -397.029082  32.318 -1670.169169 -1678.862679 -1687.752599 -1561.242392
27639    gdb_27640               Cc1cc(c(o1)N)C#N       3.23073    1.226930    0.894900   4.8051   77.81 -0.2042 -0.0001  0.2041  1237.0875  0.113126 -416.867904 -416.859389 -416.858444 -416.900993  31.183 -1602.239437 -1610.228255 -1618.524551 -1499.873894
27640    gdb_27641            Cc1cc(c([nH]1)O)C#N       3.22148    1.212010    0.885540   5.4437   76.95 -0.2061  0.0104  0.2166  1244.2146  0.113442 -416.873990 -416.865500 -416.864556 -416.907088  31.150 -1606.058457 -1614.062962 -1622.359886 -1503.698562
27641    gdb_27642            Cc1c(nc([nH]1)C)C#C       2.90511    1.277900    0.897450   4.3001   86.93 -0.2022  0.0117  0.2139  1282.6677  0.135030 -380.900236 -380.890987 -380.890043 -380.934204  33.700 -1758.861291 -1768.167250 -1777.650166 -1643.932390
27642    gdb_27643               Cc1c(nc(o1)C)C#C       2.96129    1.291150    0.909310   2.1235   82.40 -0.2192 -0.0092  0.2101  1255.2102  0.122423 -400.772641 -400.763638 -400.762693 -400.806439  32.398 -1691.065219 -1699.636992 -1708.526284 -1582.767206
27643    gdb_27644            Cc1[nH]c(c(n1)C#C)N       3.03791    1.273990    0.904600   4.3465   83.90 -0.1878  0.0210  0.2088  1250.9831  0.124216 -396.946000 -396.936958 -396.936013 -396.979500  33.452 -1638.974442 -1647.521114 -1656.410407 -1530.129241
27644    gdb_27645               Cc1nc(c(o1)N)C#C       3.11254    1.286800    0.916590   3.0933   80.08 -0.1944  0.0089  0.2032  1223.8018  0.111536 -416.820548 -416.811743 -416.810798 -416.853858  32.354 -1572.523121 -1580.329961 -1588.626257 -1470.296258
27645    gdb_27646            Cc1[nH]c(c(n1)C#C)O       3.12319    1.270310    0.908140   3.2874   79.41 -0.1943  0.0222  0.2165  1228.7203  0.111777 -416.824379 -416.815634 -416.814690 -416.857604  32.386 -1574.927108 -1582.771598 -1591.068522 -1472.646906
27646    gdb_27647            Cc1c(nc([nH]1)C)C#N       2.92176    1.282720    0.901420   7.6143   80.29 -0.2324 -0.0100  0.2224  1253.7885  0.125023 -397.007556 -396.998740 -396.997796 -397.041352  31.319 -1677.601386 -1686.289875 -1695.179795 -1568.941927
27647    gdb_27648               Cc1c(nc(o1)C)C#N       2.97657    1.296080    0.913200   5.4269   76.08 -0.2507 -0.0319  0.2188  1226.6232  0.112266 -416.877712 -416.869113 -416.868169 -416.911325  30.150 -1608.394046 -1616.330152 -1624.627076 -1506.357317
27648    gdb_27649            Cc1[nH]c(c(n1)C#N)N       3.05175    1.280600    0.908830   7.5317   77.37 -0.2127  0.0018  0.2145  1221.7303  0.114219 -413.053853 -413.045276 -413.044332 -413.087105  31.100 -1558.048999 -1565.998283 -1574.295207 -1455.425549
27649    gdb_27650               Cc1nc(c(o1)N)C#N       3.11943    1.294000    0.920570   6.0077   73.69 -0.2207 -0.0102  0.2104  1194.8868  0.101432 -432.927168 -432.918800 -432.917855 -432.960240  30.120 -1490.823960 -1498.015840 -1505.719141 -1394.825123
27650    gdb_27651              C#Cc1cc([nH]c1N)O       3.17183    1.220690    0.883750   1.7229   79.01 -0.1699  0.0265  0.1964  1231.7971  0.112136 -416.808079 -416.799094 -416.798149 -416.841225  33.777 -1564.698712 -1572.392599 -1580.688896 -1462.368936
27651    gdb_27652            c1c(c([nH]c1O)N)C#N       3.18641    1.227650    0.888250   5.3270   72.74 -0.1905  0.0076  0.1981  1201.5470  0.102298 -432.917334 -432.908870 -432.907926 -432.950192  31.261 -1484.653036 -1491.784676 -1499.488604 -1388.519912
27652    gdb_27653            C#Cc1c([nH]c(n1)O)N       3.06796    1.296020    0.913420   3.0083   74.82 -0.1845  0.0167  0.2012  1185.6588  0.101358 -432.875703 -432.867273 -432.866329 -432.908345  31.872 -1458.529209 -1465.682184 -1473.386112 -1362.260543
27653    gdb_27654          C(#N)c1c([nH]c(n1)O)N       3.09095    1.302150    0.918130   6.2280   68.62 -0.2084 -0.0029  0.2054  1156.2404  0.091343 -448.983202 -448.975242 -448.974297 -449.015601  29.500 -1377.381627 -1383.940352 -1391.050656 -1287.337851
27654    gdb_27655               C#Cc1c(oc(n1)O)N       3.14046    1.311890    0.926640   1.8916   70.94 -0.1926  0.0056  0.1982  1159.0411  0.088860 -452.747230 -452.739085 -452.738141 -452.779712  30.518 -1390.182184 -1396.625446 -1403.736378 -1300.550681
27655    gdb_27656             C(#N)c1c(oc(n1)O)N       3.15477    1.318870    0.930990   4.6426   64.89 -0.2172 -0.0142  0.2030  1130.1222  0.078724 -468.853316 -468.845604 -468.844660 -468.885570  28.291 -1308.147932 -1313.973726 -1320.491662 -1224.750731
27656    gdb_27657              C#Cc1cc([nH]c1N)N       3.16614    1.213480    0.882440   2.0740   83.83 -0.1716  0.0308  0.2024  1259.9808  0.124774 -396.930292 -396.921094 -396.920150 -396.963819  34.477 -1629.117530 -1637.566312 -1646.456232 -1520.289272
27657    gdb_27658                 C#Cc1cc(oc1N)N       3.25439    1.225640    0.895540   2.5268   80.01 -0.1821  0.0184  0.2006  1232.1975  0.112071 -416.804258 -416.795409 -416.794465 -416.837446  33.257 -1562.301000 -1570.080229 -1578.377153 -1459.997580
27658    gdb_27659              C#Cc1cc([nH]c1O)N       3.28148    1.208210    0.886570   1.5118   79.19 -0.1775  0.0314  0.2089  1237.3152  0.112270 -416.809429 -416.800484 -416.799540 -416.842849  33.445 -1565.545849 -1573.264837 -1581.561761 -1463.388011
27659    gdb_27660                 C#Cc1cc(oc1O)N       3.17780    1.237740    0.895090   3.0933   75.28 -0.1941  0.0152  0.2093  1216.3129  0.099496 -436.678416 -436.669772 -436.668828 -436.711468  32.177 -1495.604951 -1502.624266 -1510.328194 -1399.953754
27660    gdb_27661            c1c(c([nH]c1N)N)C#N       3.17459    1.221330    0.886790   5.8528   77.42 -0.1912  0.0122  0.2034  1229.5526  0.114884 -413.039929 -413.031227 -413.030283 -413.073160  32.042 -1549.311563 -1557.182409 -1565.479333 -1446.674936
27661    gdb_27662               c1c(c(oc1N)N)C#N       3.25742    1.232990    0.899480   5.5554   73.67 -0.2056 -0.0001  0.2055  1202.6030  0.102042 -432.912620 -432.904222 -432.903278 -432.945576  30.962 -1481.694959 -1488.868014 -1496.571942 -1385.623331
27662    gdb_27663            c1c(c([nH]c1N)O)C#N       3.25468    1.219550    0.890260   5.2471   72.79 -0.1987  0.0111  0.2098  1207.8219  0.102518 -432.917914 -432.909533 -432.908589 -432.950870  30.879 -1485.016991 -1492.200714 -1499.904642 -1388.945363
27663    gdb_27664               C#Cc1c(oc(n1)N)N       3.13880    1.306020    0.924500   3.4353   75.95 -0.1818  0.0119  0.1938  1183.7471  0.100997 -432.869456 -432.860924 -432.859979 -432.902235  32.005 -1454.609160 -1461.698129 -1469.401430 -1358.426463
27664    gdb_27665            C#Cc1c([nH]c(n1)N)O       3.14738    1.285740    0.914750   3.0873   75.44 -0.1829  0.0234  0.2063  1190.0867  0.101125 -432.872560 -432.864053 -432.863109 -432.905264  32.091 -1456.556948 -1463.661605 -1471.365533 -1360.327188
27665    gdb_27666          C(#N)c1c([nH]c(n1)N)N       3.07449    1.296930    0.915830   7.2778   73.53 -0.2011  0.0023  0.2034  1182.7695  0.103597 -429.102573 -429.094262 -429.093318 -429.135264  30.742 -1440.017066 -1447.244087 -1454.948015 -1343.418958
27666    gdb_27667             C(#N)c1c(oc(n1)N)N       3.15082    1.313600    0.929220   6.1435   69.75 -0.2057 -0.0082  0.1976  1154.3494  0.091012 -448.976736 -448.968712 -448.967767 -449.009193  29.645 -1373.324154 -1379.842718 -1386.953022 -1283.316773
27667    gdb_27668          C(#N)c1c([nH]c(n1)N)O       3.13789    1.295850    0.918870   6.5084   69.01 -0.2082  0.0021  0.2103  1161.3946  0.091220 -448.979688 -448.971688 -448.970744 -449.012125  29.592 -1375.176561 -1381.710185 -1388.821117 -1285.156630
27668    gdb_27669              C#Cc1cc([nH]c1O)O       3.29278    1.215480    0.887770   1.1392   74.37 -0.1729  0.0295  0.2024  1208.8954  0.099552 -436.686786 -436.678019 -436.677075 -436.719745  32.909 -1500.857201 -1507.799333 -1515.503261 -1405.147646
27669    gdb_27670            c1c(c([nH]c1O)O)C#N       3.27282    1.225570    0.891670   4.7552   68.07 -0.1967  0.0085  0.2052  1179.7589  0.089841 -452.795056 -452.786863 -452.785919 -452.827692  30.221 -1420.193429 -1426.606571 -1433.717503 -1330.658562
27670    gdb_27671            C#Cc1c([nH]c(n1)O)O       3.16141    1.291490    0.916910   2.0724   70.31 -0.1890  0.0191  0.2080  1163.4918  0.088829 -452.753533 -452.745354 -452.744410 -452.785959  30.923 -1394.137373 -1400.559300 -1407.670232 -1304.470729
27671    gdb_27672              Cc1cc([nH]c1C#C)N       2.80549    1.276490    0.883860   2.5012   90.44 -0.1744  0.0134  0.1878  1281.7445  0.135455 -380.884673 -380.875267 -380.874323 -380.918506  34.982 -1749.095369 -1758.302808 -1767.785724 -1634.081754
27672    gdb_27673              Cc1cc([nH]c1C#N)N       2.82156    1.282630    0.888060   5.8590   83.56 -0.1986 -0.0064  0.1922  1252.0272  0.125559 -396.992129 -396.983201 -396.982256 -397.025735  32.556 -1667.920805 -1676.539013 -1685.428306 -1559.142119
27673    gdb_27674            Cc1c([nH]c(n1)N)C#N       2.92032    1.302280    0.906760   5.0021   78.61 -0.2138 -0.0150  0.1989  1214.5472  0.114284 -413.059165 -413.050580 -413.049636 -413.092346  31.271 -1561.382327 -1569.326590 -1577.623514 -1458.714324
27674    gdb_27675              Cc1cc([nH]c1C#C)O       2.81654    1.281180    0.885440   1.8301   85.04 -0.1802  0.0130  0.1932  1255.1513  0.122955 -400.763242 -400.754096 -400.753152 -400.796784  34.023 -1685.167262 -1693.649301 -1702.539221 -1576.708606
27675    gdb_27676              Cc1cc([nH]c1C#N)O       2.83564    1.286210    0.889730   5.5668   78.19 -0.2081 -0.0084  0.1997  1225.9108  0.113108 -416.870126 -416.861485 -416.860541 -416.903446  31.466 -1603.633762 -1611.543513 -1619.840437 -1501.413174
27676    gdb_27677            Cc1c([nH]c(n1)O)C#C       2.92682    1.299650    0.905050   1.3811   79.86 -0.1973  0.0021  0.1994  1217.7512  0.112130 -416.833893 -416.825239 -416.824295 -416.866987  32.211 -1580.897229 -1588.798822 -1597.095746 -1478.534823
27677    gdb_27678            Cc1c([nH]c(n1)O)C#N       2.93951    1.305850    0.909270   3.9588   73.29 -0.2269 -0.0203  0.2066  1188.8116  0.102154 -432.939118 -432.930933 -432.929989 -432.971994  29.759 -1498.322692 -1505.629407 -1513.333335 -1402.200863
27678    gdb_27679                 Cc1cc(oc1C#C)N       2.75313    1.335840    0.905300   2.4005   87.11 -0.1809  0.0010  0.1819  1244.4802  0.122982 -400.756703 -400.747685 -400.746740 -400.790109  33.600 -1681.063981 -1689.626341 -1698.515633 -1572.519984
27679    gdb_27680                 Cc1cc(oc1C#N)N       2.77287    1.341170    0.909760   6.2050   80.18 -0.2069 -0.0203  0.1866  1215.5357  0.112999 -416.862318 -416.853766 -416.852822 -416.895499  31.229 -1598.734172 -1606.699771 -1614.996695 -1496.426360
27680    gdb_27681               Cc1c(oc(n1)N)C#C       2.84186    1.355110    0.923470   1.6553   81.59 -0.1985 -0.0077  0.1908  1208.7678  0.111885 -416.826249 -416.817579 -416.816635 -416.859301  32.240 -1576.100550 -1583.992103 -1592.289027 -1473.711789
27681    gdb_27682               Cc1c(oc(n1)N)C#N       2.85711    1.361460    0.927870   4.9539   74.88 -0.2266 -0.0297  0.1969  1180.0104  0.101757 -432.930364 -432.922110 -432.921166 -432.963226  29.989 -1492.829478 -1500.092895 -1507.796823 -1396.698865
27682    gdb_27683               Cc1c(oc(n1)O)C#C       2.83782    1.359980    0.924640   1.9344   76.07 -0.2139 -0.0174  0.1965  1185.4497  0.099529 -436.699784 -436.691421 -436.690477 -436.732664  30.773 -1509.013563 -1516.209209 -1523.913137 -1413.254434
27683    gdb_27684              Cc1cc([nH]c1C#C)C       2.77848    1.264740    0.878600   1.7879   93.67 -0.1892  0.0063  0.1955  1319.7846  0.146298 -364.839556 -364.829947 -364.829003 -364.874034  35.091 -1869.388217 -1879.357452 -1889.433364 -1748.401971
27684    gdb_27685              Cc1cc([nH]c1C#N)C       2.79149    1.269900    0.882410   4.8411   86.51 -0.2182 -0.0150  0.2032  1290.8280  0.136340 -380.946236 -380.937053 -380.936108 -380.980676  32.661 -1787.726705 -1797.074079 -1806.556368 -1673.093989
27685    gdb_27686                 Cc1cc(oc1C#C)C       2.73689    1.316150    0.898660   1.3477   89.53 -0.2026 -0.0112  0.1914  1283.9983  0.133852 -384.708499 -384.699298 -384.698354 -384.742392  33.585 -1799.419708 -1808.756414 -1818.239330 -1684.803934
27686    gdb_27687                 Cc1cc(oc1C#N)C       2.75489    1.320270    0.902530   5.2278   82.44 -0.2334 -0.0340  0.1994  1255.8552  0.123792 -400.812882 -400.804097 -400.803153 -400.846618  31.261 -1716.316809 -1725.025379 -1733.915299 -1607.979890
27687    gdb_27688            Cc1cc(c([nH]1)C#C)N       2.89964    1.261200    0.884760   1.6842   90.79 -0.1719  0.0129  0.1849  1287.5345  0.135407 -380.885996 -380.876536 -380.875592 -380.920003  35.135 -1749.925563 -1759.099117 -1768.582033 -1635.021135
27688    gdb_27689            Cc1cc(c([nH]1)C#N)N       2.90097    1.269030    0.888550   4.8946   83.53 -0.1973 -0.0064  0.1908  1258.4281  0.125516 -396.993563 -396.984584 -396.983640 -397.027511  32.675 -1668.820652 -1677.406858 -1686.296778 -1560.256575
27689    gdb_27690               Cc1cc(c(o1)C#C)N       2.84669    1.313290    0.904690   2.1543   86.79 -0.1848 -0.0032  0.1816  1252.1120  0.123115 -400.755645 -400.746672 -400.745728 -400.789038  33.473 -1680.400076 -1688.990674 -1697.880594 -1571.847922
27690    gdb_27691               Cc1cc(c(o1)C#N)N       2.85540    1.320410    0.908730   5.6752   79.57 -0.2126 -0.0235  0.1891  1223.5321  0.113153 -416.861294 -416.852795 -416.851851 -416.894470  31.104 -1598.091603 -1606.090460 -1614.387384 -1495.780653
27691    gdb_27692            Cc1cc(c([nH]1)C#C)O       2.98049    1.255050    0.888050   2.2433   86.32 -0.1843  0.0059  0.1902  1265.0875  0.122981 -400.763881 -400.754694 -400.753750 -400.797745  33.919 -1685.568240 -1694.024551 -1702.914471 -1577.311642
27692    gdb_27693            Cc1cc(c([nH]1)C#N)O       2.96316    1.264950    0.891440   4.3848   79.09 -0.2135 -0.0148  0.1987  1236.8414  0.113166 -416.869903 -416.861223 -416.860279 -416.903699  31.320 -1603.493828 -1611.379106 -1619.676030 -1501.571934
27693    gdb_27694            Cc1c([nH]c(n1)C)C#C       2.87106    1.281190    0.895730   2.7003   88.56 -0.2037 -0.0033  0.2005  1283.4287  0.134877 -380.903208 -380.893818 -380.892874 -380.937744  33.798 -1760.726248 -1769.943728 -1779.426644 -1646.153772
27694    gdb_27695            Cc1c([nH]c(n1)C)C#N       2.87736    1.287350    0.899370   3.9883   81.65 -0.2344 -0.0256  0.2088  1254.8237  0.124808 -397.008465 -396.999472 -396.998528 -397.043176  31.432 -1678.171792 -1686.749212 -1695.639132 -1570.086504
27695    gdb_27696               Cc1c(oc(n1)C)C#C       2.81005    1.334700    0.915170   0.5637   84.50 -0.2189 -0.0220  0.1969  1249.3598  0.122462 -400.773287 -400.764281 -400.763337 -400.807116  32.371 -1691.470590 -1700.040480 -1708.930400 -1583.192029
27696    gdb_27697               Cc1c(oc(n1)C)C#N       2.82220    1.339840    0.918880   3.6695   77.63 -0.2522 -0.0458  0.2064  1221.5323  0.112270 -416.876058 -416.867441 -416.866497 -416.909775  30.127 -1607.356146 -1615.280957 -1623.577881 -1505.384678
27697    gdb_27698            Cc1[nH]c(c(n1)N)C#C       2.98221    1.281610    0.902230   2.0793   86.06 -0.1795  0.0047  0.1843  1251.7632  0.124039 -396.953480 -396.944217 -396.943273 -396.988587  33.781 -1643.668209 -1652.076202 -1660.966122 -1535.831415
27698    gdb_27699            Cc1[nH]c(c(n1)N)C#N       2.98368    1.289340    0.906030   3.9460   78.98 -0.2058 -0.0150  0.1908  1222.6901  0.114177 -413.060045 -413.051323 -413.050379 -413.094280  31.337 -1561.934534 -1569.792830 -1578.089754 -1459.927926
27699    gdb_27700               Cc1nc(c(o1)C#C)N       2.91140    1.335440    0.921480   1.0637   82.10 -0.1936 -0.0128  0.1808  1218.0249  0.111688 -416.823862 -416.815045 -416.814101 -416.857344  32.324 -1574.602686 -1582.401995 -1590.698919 -1472.483754
27700    gdb_27701               Cc1nc(c(o1)C#N)N       2.91913    1.342660    0.925490   4.2544   75.04 -0.2220 -0.0336  0.1885  1189.5107  0.101645 -432.928447 -432.920084 -432.919140 -432.961739  30.005 -1491.626544 -1498.821562 -1506.525490 -1395.765759
27701    gdb_27702            Cc1[nH]c(c(n1)O)C#C       2.94151    1.294160    0.903810   2.8694   81.64 -0.1922 -0.0002  0.1919  1232.6588  0.111897 -416.831300 -416.822425 -416.821480 -416.865716  32.293 -1579.270098 -1587.033012 -1595.329308 -1477.737259
27702    gdb_27703            Cc1[nH]c(c(n1)O)C#N       2.94812    1.301860    0.908200   5.4761   74.62 -0.2227 -0.0214  0.2012  1203.2805  0.102053 -432.936826 -432.928475 -432.927531 -432.970790  29.735 -1496.884441 -1504.086990 -1511.790918 -1401.445343
27703    gdb_27704               Cc1nc(c(o1)C#C)O       2.87355    1.348780    0.923200   1.5943   77.87 -0.2070 -0.0198  0.1872  1198.8761  0.099439 -436.699948 -436.691467 -436.690523 -436.733183  30.865 -1509.116474 -1516.238074 -1523.942002 -1413.580112
27704    gdb_27705               Cc1nc(c(o1)C#N)O       2.88366    1.355870    0.927560   5.4381   70.81 -0.2404 -0.0430  0.1974  1170.4370  0.089441 -452.803084 -452.795072 -452.794128 -452.836129  28.417 -1425.231071 -1431.757792 -1438.868724 -1335.952856
27705    gdb_27706            C#Cc1c(cc([nH]1)O)N       2.94270    1.276910    0.891560   2.0929   81.91 -0.1665  0.0224  0.1889  1223.2614  0.111991 -416.809975 -416.800909 -416.799965 -416.843142  34.111 -1565.888469 -1573.531528 -1581.828452 -1463.571871
27706    gdb_27707            C#Cc1c(nc([nH]1)O)N       3.04743    1.298820    0.911500   1.1536   77.00 -0.1758  0.0150  0.1908  1186.5697  0.101282 -432.884068 -432.875544 -432.874600 -432.916762  32.279 -1463.778322 -1470.872311 -1478.576239 -1367.542286
27707    gdb_27708          C(#N)c1c(nc([nH]1)O)N       3.05650    1.306530    0.915930   4.2611   70.30 -0.2025 -0.0050  0.1975  1157.1789  0.091436 -448.990828 -448.982847 -448.981903 -449.023225  29.751 -1382.167011 -1388.712558 -1395.823489 -1292.121980
27708    gdb_27709               C#Cc1c(nc(o1)O)N       2.94222    1.360640    0.931080   1.3393   73.29 -0.1913 -0.0029  0.1884  1154.3893  0.088806 -452.751220 -452.743049 -452.742104 -452.783686  30.743 -1392.685944 -1399.112892 -1406.223196 -1303.044401
27709    gdb_27710            C#Cc1c(cc([nH]1)N)N       2.93446    1.272330    0.890300   2.7935   87.44 -0.1615  0.0213  0.1828  1249.2468  0.124517 -396.931435 -396.922155 -396.921211 -396.964784  35.070 -1629.834773 -1638.232099 -1647.122019 -1520.894818
27710    gdb_27711            c1c(c([nH]c1N)C#N)N       2.94102    1.281060    0.894710   6.0509   80.42 -0.1854  0.0036  0.1890  1219.2016  0.114766 -413.039824 -413.031125 -413.030181 -413.072816  32.549 -1549.245675 -1557.118403 -1565.415327 -1446.459073
27711    gdb_27712               C#Cc1c(cc(o1)N)N       2.86596    1.332520    0.911380   3.1718   83.98 -0.1693  0.0118  0.1811  1212.7344  0.112209 -416.804370 -416.795546 -416.794601 -416.837322  33.539 -1562.371281 -1570.166197 -1578.462494 -1459.919769
27712    gdb_27713               c1c(c(oc1N)C#N)N       2.87722    1.340790    0.916080   6.3788   76.88 -0.1955 -0.0070  0.1885  1183.3351  0.102419 -432.911322 -432.903069 -432.902125 -432.943927  31.044 -1480.880452 -1488.144496 -1495.848424 -1384.588568
27713    gdb_27714            C#Cc1c(cc([nH]1)N)O       3.01664    1.266490    0.893730   2.5731   83.09 -0.1713  0.0147  0.1860  1226.7182  0.112166 -416.809565 -416.800587 -416.799643 -416.842720  33.792 -1565.631190 -1573.329470 -1581.626394 -1463.307062
27714    gdb_27715            c1c(c([nH]c1N)C#N)O       3.00500    1.277200    0.897710   5.4349   76.12 -0.1971 -0.0043  0.1927  1197.5931  0.102446 -432.916485 -432.908097 -432.907152 -432.949291  31.171 -1484.120281 -1491.299611 -1499.002912 -1387.954527
27715    gdb_27716          C(#N)c1c(nc([nH]1)N)N       3.03658    1.303320    0.913660   5.1506   75.61 -0.1930 -0.0010  0.1920  1182.4334  0.103575 -429.111057 -429.102686 -429.101742 -429.143740  31.255 -1445.340852 -1452.530223 -1460.234151 -1348.737724
27716    gdb_27717               C#Cc1c(nc(o1)N)N       2.94849    1.355080    0.929800   1.2826   78.70 -0.1794  0.0061  0.1855  1177.6911  0.101152 -432.877393 -432.868904 -432.867960 -432.910040  32.202 -1459.589699 -1466.705651 -1474.409579 -1363.324171
27717    gdb_27718             C(#N)c1c(nc(o1)N)N       2.96170    1.363160    0.934560   5.2464   71.79 -0.2063 -0.0128  0.1936  1148.2595  0.091207 -448.983315 -448.975332 -448.974387 -449.015684  29.833 -1377.452536 -1383.996827 -1391.107132 -1287.389934
27718    gdb_27719            C#Cc1c(nc([nH]1)N)O       2.98043    1.308800    0.910640   3.6075   78.08 -0.1785  0.0133  0.1918  1193.6865  0.101268 -432.880925 -432.872386 -432.871442 -432.913635  32.238 -1461.806061 -1468.890637 -1476.594565 -1365.580066
27719    gdb_27720          C(#N)c1c(nc([nH]1)N)O       2.99360    1.316700    0.915470   6.5791   71.25 -0.2061 -0.0068  0.1993  1163.6912  0.091418 -448.987586 -448.979578 -448.978634 -449.020012  29.706 -1380.132627 -1386.661231 -1393.772163 -1290.105793
27720    gdb_27721               C#Cc1c(nc(o1)N)O       2.90720    1.369240    0.931430   3.0466   74.45 -0.1901  0.0005  0.1906  1158.8927  0.088868 -452.753426 -452.745263 -452.744319 -452.785846  30.797 -1394.070229 -1400.502197 -1407.613129 -1304.399821
27721    gdb_27722             C(#N)c1c(nc(o1)N)O       2.92290    1.377200    0.936560   6.7744   67.63 -0.2201 -0.0208  0.1993  1129.5077  0.078929 -468.858075 -468.850410 -468.849466 -468.890240  28.332 -1311.134247 -1316.989534 -1323.507470 -1227.681198
27722    gdb_27723            C#Cc1c(cc([nH]1)O)O       3.02641    1.270750    0.894970   1.5274   77.53 -0.1771  0.0157  0.1928  1200.8192  0.099560 -436.688041 -436.679251 -436.678307 -436.721041  32.885 -1501.644725 -1508.572424 -1516.276352 -1405.960897
27723    gdb_27724            c1c(c([nH]c1O)C#N)O       3.01403    1.281080    0.898980   4.8651   70.68 -0.2061 -0.0052  0.2009  1172.2688  0.089916 -452.794294 -452.786132 -452.785188 -452.826930  30.118 -1419.715267 -1426.147862 -1433.258794 -1330.180401
27724    gdb_27725            C#Cc1c(nc([nH]1)O)O       3.00172    1.312070    0.912990   2.2133   72.62 -0.1872  0.0109  0.1982  1168.0698  0.089065 -452.761046 -452.752878 -452.751934 -452.793472  30.848 -1398.851848 -1405.280678 -1412.391610 -1309.185204
27725    gdb_27726          C(#N)c1c(nc([nH]1)O)O       3.01606    1.319380    0.917860   5.6616   66.01 -0.2176 -0.0114  0.2061  1138.5779  0.079253 -468.866724 -468.859103 -468.858159 -468.898870  28.202 -1316.561573 -1322.444470 -1328.962406 -1233.096601
27726    gdb_27727               C#Cc1c(nc(o1)O)O       2.93918    1.367540    0.933290   2.3767   69.16 -0.2033 -0.0079  0.1954  1135.8036  0.076777 -472.628692 -472.620917 -472.619973 -472.660885  29.098 -1328.069460 -1333.856348 -1340.374284 -1244.994171
27727    gdb_27728              Cc1cc([nH]c1C=O)N       2.23778    1.461300    0.889820   4.3951   85.04 -0.1928 -0.0256  0.1672  1263.7407  0.136572 -418.072360 -418.063369 -418.062424 -418.106230  32.972 -1730.194798 -1739.662026 -1749.144314 -1614.948377
27728    gdb_27729              Cc1cc([nH]c1C=O)O       2.24991    1.461700    0.890940   4.4907   79.33 -0.2056 -0.0306  0.1750  1239.7723  0.124180 -437.949913 -437.941217 -437.940272 -437.983521  31.750 -1665.629142 -1674.392932 -1683.282225 -1556.955878
27729    gdb_27730            Cc1c([nH]c(n1)O)C=O       2.37161    1.458460    0.908160   2.4913   74.01 -0.2245 -0.0427  0.1818  1204.8502  0.113138 -454.019080 -454.010787 -454.009843 -454.052179  30.153 -1560.427885 -1568.555382 -1576.852306 -1457.812594
27730    gdb_27731                 Cc1cc(oc1C=O)N       2.25139    1.496770    0.904730   5.3814   81.27 -0.2037 -0.0347  0.1690  1235.3282  0.123786 -437.938678 -437.929956 -437.929012 -437.972137  31.878 -1658.579078 -1667.326554 -1676.216474 -1549.812316
27731    gdb_27732               Cc1c(oc(n1)N)C=O       2.35963    1.495260    0.920910   3.7593   75.54 -0.2238 -0.0446  0.1793  1201.3786  0.112483 -454.007323 -453.998845 -453.997901 -454.040504  30.679 -1553.050262 -1561.061669 -1569.358593 -1450.486426
27732    gdb_27733              Cc1cc([nH]c1C=O)C       2.21483    1.441190    0.882640   3.2059   87.18 -0.2156 -0.0365  0.1792  1303.8937  0.147335 -402.024927 -402.015653 -402.014709 -402.059648  33.023 -1849.034335 -1859.213158 -1869.289070 -1727.944550
27733    gdb_27734                 Cc1cc(oc1C=O)C       2.22910    1.472250    0.896500   4.5600   82.91 -0.2308 -0.0483  0.1825  1276.2384  0.134467 -421.887563 -421.878545 -421.877601 -421.921676  31.961 -1775.108127 -1784.559040 -1794.041956 -1660.374381
27734    gdb_27735            Cc1cc(c([nH]1)C=O)N       2.27036    1.442340    0.887620   3.9095   84.51 -0.1960 -0.0269  0.1691  1271.0365  0.136530 -418.072776 -418.063783 -418.062839 -418.106581  33.042 -1730.455841 -1739.921815 -1749.404731 -1615.168633
27735    gdb_27736               Cc1cc(c(o1)C=O)N       2.29514    1.467390    0.900760   5.5633   80.39 -0.2118 -0.0374  0.1744  1244.4648  0.123701 -437.936660 -437.927937 -437.926993 -437.970098  31.861 -1657.312765 -1666.059613 -1674.949533 -1548.532825
27736    gdb_27737            Cc1cc(c([nH]1)C=O)O       3.72511    1.187430    0.905490   5.2464   79.90 -0.2088 -0.0389  0.1698  1235.1315  0.124532 -437.955449 -437.946995 -437.946051 -437.988909  30.913 -1669.103031 -1678.018679 -1686.908599 -1560.336897
27737    gdb_27738            Cc1c([nH]c(n1)C)C=O       2.31567    1.439940    0.897740   1.6874   81.84 -0.2322 -0.0469  0.1853  1269.8168  0.135793 -418.087356 -418.078263 -418.077319 -418.121984  31.875 -1739.604923 -1749.008145 -1758.491061 -1624.834154
27738    gdb_27739               Cc1c(oc(n1)C)C=O       2.31983    1.473880    0.911450   2.7033   77.63 -0.2505 -0.0594  0.1910  1243.0093  0.122987 -437.951560 -437.942715 -437.941771 -437.985599  30.818 -1666.662649 -1675.332941 -1684.222861 -1558.259842
27739    gdb_27740            Cc1[nH]c(c(n1)N)C=O       2.37897    1.442360    0.903630   2.4435   79.59 -0.2050 -0.0347  0.1704  1236.8057  0.125104 -434.139995 -434.131164 -434.130220 -434.174544  31.759 -1624.032198 -1632.710647 -1641.600567 -1515.589230
27740    gdb_27741               Cc1nc(c(o1)C=O)N       2.39537    1.468900    0.916210   4.0338   75.50 -0.2216 -0.0458  0.1758  1211.4339  0.112291 -454.004878 -453.996305 -453.995361 -454.038408  30.699 -1551.516003 -1559.467797 -1567.764721 -1449.171167
27741    gdb_27742            Cc1[nH]c(c(n1)O)C=O       3.84897    1.217050    0.930000   5.7269   74.69 -0.2207 -0.0470  0.1737  1193.9005  0.113182 -454.018997 -454.010747 -454.009803 -454.053192  29.494 -1560.375802 -1568.530282 -1576.827206 -1458.448260
27742    gdb_27743               Cc1nc(c(o1)C=O)O       2.41454    1.471000    0.919320   4.3237   70.71 -0.2391 -0.0535  0.1856  1190.1813  0.100196 -473.881576 -473.873333 -473.872389 -473.915023  29.059 -1486.413826 -1493.684146 -1501.388074 -1390.754472
27743    gdb_27744            c1c(c([nH]c1O)C=O)N       2.30955    1.461640    0.895890   5.2741   76.36 -0.1917 -0.0193  0.1724  1207.4068  0.113290 -453.998115 -453.989661 -453.988717 -454.030906  31.824 -1547.272159 -1555.298627 -1563.595551 -1444.463595
27744    gdb_27745          C(=O)c1c(nc([nH]1)O)N       2.44183    1.459040    0.913920   3.6452   71.40 -0.2019 -0.0275  0.1744  1172.5537  0.102470 -470.071728 -470.063713 -470.062769 -470.104185  30.083 -1444.860808 -1452.273572 -1459.977500 -1348.220029
27745    gdb_27746            c1c(c([nH]c1N)C=O)N       2.29545    1.462260    0.894890   5.1177   81.96 -0.1820 -0.0143  0.1676  1231.0105  0.125733 -434.120606 -434.111876 -434.110932 -434.153602  33.041 -1611.865426 -1620.607253 -1629.497173 -1502.447936
27746    gdb_27747               c1c(c(oc1N)C=O)N       2.32139    1.490350    0.908940   6.3231   78.18 -0.1942 -0.0218  0.1725  1203.8735  0.113047 -453.988313 -453.979898 -453.978954 -454.021050  31.786 -1541.121316 -1549.172256 -1557.469180 -1438.278866
27747    gdb_27748            c1c(c([nH]c1N)C=O)O       2.31167    1.463660    0.897110   5.9342   77.18 -0.1896 -0.0176  0.1720  1209.7258  0.113364 -453.996499 -453.987998 -453.987054 -454.029379  31.796 -1546.258105 -1554.255079 -1562.552003 -1443.505388
27748    gdb_27749             C(=O)c1c(nc(o1)N)N       2.44240    1.487730    0.925480   4.6820   72.74 -0.2058 -0.0278  0.1780  1170.3257  0.101878 -470.061252 -470.053076 -470.052132 -470.093831  30.514 -1438.287024 -1445.598758 -1453.302686 -1341.722801
27749    gdb_27750          C(=O)c1c(nc([nH]1)N)O       3.94614    1.233190    0.940510   6.5989   71.76 -0.2042 -0.0343  0.1699  1149.3978  0.102607 -470.072229 -470.064402 -470.063458 -470.104336  29.337 -1445.175190 -1452.705925 -1460.409853 -1348.314783
27750    gdb_27751             C(=O)c1c(nc(o1)N)O       2.45945    1.491150    0.928690   5.5883   68.07 -0.2182 -0.0343  0.1838  1149.1448  0.089731 -489.937906 -489.930045 -489.929101 -489.970324  28.959 -1373.157237 -1379.778084 -1386.889016 -1283.229550
27751    gdb_27752            c1c(c([nH]c1O)C=O)O       2.32767    1.462220    0.898060   6.0575   71.66 -0.2009 -0.0226  0.1784  1186.2672  0.100904 -473.873688 -473.865454 -473.864510 -473.906366  30.597 -1481.464035 -1488.740002 -1496.443930 -1385.322126
27752    gdb_27753          C(=O)c1c(nc([nH]1)O)O       3.96461    1.236150    0.942330   4.7297   66.00 -0.2162 -0.0416  0.1746  1123.9766  0.090527 -489.951933 -489.944507 -489.943563 -489.983776  27.720 -1381.959306 -1388.853120 -1395.964052 -1291.670801
27753    gdb_27754                Cc1cc(n2c1CC2)N       2.23210    1.770650    1.014820   1.4071   86.00 -0.1670  0.0547  0.2217  1185.4487  0.160738 -382.072840 -382.064018 -382.063073 -382.106401  32.758 -1866.829235 -1878.180245 -1888.848526 -1738.273976
27754    gdb_27755                Cc1cc(n2c1CC2)O       2.23349    1.783860    1.016000   0.7815   81.43 -0.1730  0.0588  0.2318  1162.5097  0.148183 -401.950916 -401.942321 -401.941377 -401.984213  31.894 -1802.591766 -1813.196668 -1823.272580 -1680.608409
27755    gdb_27756              Cc1c2n(c(n1)O)CC2       2.13774    1.922330    1.031880   2.3799   77.15 -0.1891  0.0630  0.2521  1133.0790  0.137412 -418.020362 -418.012155 -418.011211 -418.053568  30.248 -1697.565585 -1707.524780 -1717.007696 -1581.902498
27756    gdb_27757                Cc1cc(n2c1CC2)C       2.18605    1.749010    0.995900   1.8532   89.80 -0.1832  0.0590  0.2422  1228.9989  0.171201 -366.029626 -366.020357 -366.019413 -366.065192  33.161 -1988.316232 -2000.275926 -2011.537830 -1854.641755
27757    gdb_27758                Cc1cc(c2n1CC2)N       2.20778    1.777780    1.008510   1.3670   86.27 -0.1643  0.0522  0.2165  1188.8869  0.160626 -382.071940 -382.063010 -382.062066 -382.105806  32.871 -1866.264477 -1877.547716 -1888.216624 -1737.900608
27758    gdb_27759                Cc1cc(c2n1CC2)O       2.20495    1.785350    1.007170   1.6424   81.83 -0.1743  0.0516  0.2259  1167.8333  0.147993 -401.949816 -401.941051 -401.940106 -401.983683  32.002 -1801.901506 -1812.399732 -1822.475016 -1680.275829
27759    gdb_27760                Cc1nc(c2n1CC2)O       2.12398    1.925670    1.029660   3.0463   77.58 -0.1843  0.0415  0.2258  1133.0573  0.137179 -418.019060 -418.010744 -418.009799 -418.052638  30.354 -1696.748568 -1706.639365 -1716.121653 -1581.318915
27760    gdb_27761              NC1=C2CCN2C(O)=C1       2.26241    1.815320    1.032960   0.4276   77.87 -0.1594  0.0521  0.2115  1120.1801  0.137556 -417.994027 -417.985694 -417.984750 -418.026725  31.571 -1681.040135 -1690.920264 -1700.403180 -1565.058274
27761    gdb_27762                C1Cn2c1c(nc2O)N       2.15457    1.965190    1.046780   1.6699   73.55 -0.1681  0.0563  0.2243  1093.1350  0.126733 -434.066037 -434.058055 -434.057111 -434.098704  29.947 -1577.622887 -1586.834092 -1595.724012 -1467.998947
27762    gdb_27763              NC1=CC(N)=C2CCN12       2.26880    1.802280    1.034330   1.3958   82.48 -0.1530  0.0483  0.2013  1140.6168  0.150114 -398.116030 -398.107495 -398.106551 -398.148900  32.481 -1745.327177 -1755.969102 -1766.045014 -1622.715684
27763    gdb_27764              c1c(c2n(c1N)CC2)O       2.26253    1.809380    1.031680   2.0342   78.04 -0.1611  0.0474  0.2085  1120.8914  0.137506 -417.993622 -417.985252 -417.984307 -418.026383  31.582 -1680.785994 -1690.642905 -1700.125194 -1564.843666
27764    gdb_27765                C1Cn2c1c(nc2N)O       2.15757    1.962240    1.047580   2.9342   73.67 -0.1702  0.0481  0.2183  1091.7152  0.126690 -434.066270 -434.058301 -434.057357 -434.098873  29.992 -1577.769097 -1586.988459 -1595.878379 -1468.104996
27765    gdb_27766              c1c(c2n(c1O)CC2)O       2.25807    1.822180    1.030690   1.8515   73.53 -0.1679  0.0518  0.2197  1100.1978  0.124906 -437.871374 -437.863189 -437.862245 -437.903974  30.712 -1616.345212 -1625.429660 -1634.319580 -1507.039420
27766    gdb_27767                C1Cn2c1c(nc2O)O       2.14863    1.975570    1.042860   1.7583   69.24 -0.1782  0.0631  0.2413  1074.4401  0.114310 -453.946310 -453.938542 -453.937597 -453.979705  28.847 -1514.764055 -1523.220994 -1531.517291 -1412.334506
27767    gdb_27768             CC1=CC(=N)NC(O)=N1       1.99690    1.846700    0.965140   3.0405   77.90 -0.2083 -0.0172  0.1911  1169.6995  0.126264 -434.135121 -434.127188 -434.126244 -434.167483  30.498 -1620.973719 -1630.215671 -1639.105591 -1511.158389
27768    gdb_27769             CC1=CC(=N)OC(N)=C1       2.05871    1.738910    0.948870   4.7048   84.92 -0.1865 -0.0195  0.1670  1208.2436  0.136455 -418.058215 -418.049714 -418.048770 -418.091080  32.652 -1721.318683 -1731.093391 -1740.576307 -1605.441616
27769    gdb_27770             CC1=CC(=N)OC(N)=N1       2.08228    1.829880    0.980200   3.6092   79.39 -0.2091 -0.0246  0.1845  1161.7780  0.125105 -434.128451 -434.120142 -434.119198 -434.161157  31.497 -1616.788234 -1625.794243 -1634.684163 -1507.188767
27770    gdb_27771             CC1=CC(=N)OC(O)=C1       2.06332    1.744600    0.950860   2.5288   79.68 -0.1993 -0.0285  0.1708  1185.9748  0.124142 -437.936690 -437.928499 -437.927555 -437.969353  31.198 -1657.331590 -1666.412273 -1675.302193 -1548.065331
27771    gdb_27772             CC1=CC(=N)OC(O)=N1       2.09261    1.829450    0.982000   1.3160   74.35 -0.2256 -0.0375  0.1881  1141.3540  0.112969 -454.002031 -453.994147 -453.993203 -454.034464  29.723 -1549.729484 -1558.113632 -1566.410556 -1446.696272
27772    gdb_27773            Cc1cc([nH]c(=O)c1)N       1.95441    1.763530    0.933360   5.4529   82.00 -0.1939 -0.0145  0.1794  1217.6757  0.137443 -418.093086 -418.084613 -418.083669 -418.126011  32.403 -1743.200549 -1752.992827 -1762.475743 -1627.361133
27773    gdb_27774            Cc1cc(=O)[nH]c(n1)N       1.99390    1.843440    0.964270   4.1856   76.83 -0.2187 -0.0202  0.1985  1170.3917  0.126222 -434.160842 -434.152674 -434.151730 -434.193423  31.091 -1637.113878 -1646.208366 -1655.098286 -1527.435972
27774    gdb_27775            Cc1cc([nH]c(=O)c1)O       1.95297    1.771850    0.934370   3.5387   77.17 -0.2034 -0.0207  0.1828  1195.6819  0.124469 -437.967953 -437.959471 -437.958526 -438.001103  31.511 -1676.949404 -1685.847482 -1694.736774 -1567.988741
27775    gdb_27776            Cc1cc(=O)[nH]c(n1)O       2.00955    1.846440    0.968010   3.4885   71.83 -0.2324 -0.0284  0.2040  1147.0805  0.114259 -454.043029 -454.035292 -454.034348 -454.075313  29.289 -1575.456098 -1583.932490 -1592.229414 -1472.329387
27776    gdb_27777               Cc1cc(oc(=O)c1)N       2.04779    1.753400    0.950650   5.4443   79.07 -0.2029 -0.0300  0.1729  1187.1981  0.124190 -437.965515 -437.957119 -437.956175 -437.998401  31.781 -1675.419537 -1684.371580 -1693.261500 -1566.293212
27777    gdb_27778               Cc1cc(=O)oc(n1)N       2.07544    1.842730    0.982150   4.0075   73.53 -0.2277 -0.0359  0.1918  1140.5933  0.112712 -454.034866 -454.026551 -454.025607 -454.067720  30.711 -1570.333742 -1578.447434 -1586.744358 -1467.564711
27778    gdb_27779               Cc1cc(oc(=O)c1)O       2.05077    1.759370    0.952540   3.4426   73.89 -0.2186 -0.0411  0.1775  1165.3016  0.112063 -457.843855 -457.835835 -457.834891 -457.876502  30.107 -1611.347731 -1619.647165 -1627.944089 -1508.808995
27779    gdb_27780               Cc1cc(=O)oc(n1)O       2.08355    1.843330    0.983970   1.6319   68.60 -0.2483 -0.0512  0.1972  1120.4981  0.100800 -473.907921 -473.900173 -473.899229 -473.940342  28.706 -1502.945551 -1510.526487 -1518.230415 -1406.642372
27780    gdb_27781             CC1=CC(C)=CC(=N)O1       2.02248    1.715570    0.939000   3.8131   87.13 -0.2037 -0.0345  0.1692  1247.6954  0.147399 -402.004253 -401.995566 -401.994622 -402.037481  32.623 -1836.061214 -1846.608385 -1856.684297 -1714.034558
27781    gdb_27782            Cc1cc([nH]c(=O)c1)C       1.92928    1.738480    0.924950   4.5817   84.77 -0.2076 -0.0272  0.1804  1255.9571  0.148436 -402.042138 -402.033504 -402.032559 -402.075361  32.407 -1859.834392 -1870.414821 -1880.490106 -1737.804599
27782    gdb_27783               Cc1cc(oc(=O)c1)C       2.01694    1.726870    0.941160   4.9189   81.15 -0.2261 -0.0459  0.1802  1226.5089  0.135209 -421.909278 -421.900736 -421.899791 -421.942457  31.634 -1788.734485 -1798.484092 -1807.966381 -1673.414646
27783    gdb_27784             CC1=CC(C)=NC(=N)O1       2.08969    1.758500    0.966340   5.3624   82.32 -0.2248 -0.0523  0.1724  1205.1957  0.135250 -418.057819 -418.049156 -418.048212 -418.091412  31.765 -1721.070189 -1730.743241 -1740.226157 -1605.649949
27784    gdb_27785            Cc1cc(nc(=O)[nH]1)C       2.01442    1.769290    0.953100   6.2210   80.03 -0.2291 -0.0444  0.1847  1212.4109  0.136400 -418.097102 -418.088468 -418.087524 -418.130754  31.476 -1745.720625 -1755.411874 -1764.894790 -1630.337408
27785    gdb_27786               Cc1cc(oc(=O)n1)C       2.08824    1.769230    0.969250   6.0559   76.46 -0.2513 -0.0632  0.1882  1184.2295  0.123021 -437.964018 -437.955446 -437.954502 -437.997671  30.818 -1674.480156 -1683.321758 -1692.211678 -1565.835130
27786    gdb_27787             CC1=CC(N)=CC(=N)O1       2.03089    1.755910    0.947870   4.8261   84.06 -0.1893 -0.0204  0.1689  1207.6145  0.136699 -418.058281 -418.049849 -418.048905 -418.090995  32.602 -1721.360098 -1731.178104 -1740.661020 -1605.388278
27787    gdb_27788            Cc1cc(cc(=O)[nH]1)N       1.93896    1.778980    0.933750   5.2769   81.66 -0.1981 -0.0132  0.1849  1215.7722  0.137758 -418.096691 -418.088328 -418.087384 -418.129340  32.384 -1745.462719 -1755.324023 -1764.806939 -1629.450110
27788    gdb_27789               Cc1cc(cc(=O)o1)N       2.02291    1.771090    0.950300   6.1878   78.13 -0.2123 -0.0280  0.1842  1185.9553  0.124489 -437.965865 -437.957548 -437.956604 -437.998522  31.713 -1675.639165 -1684.640782 -1693.530702 -1566.369141
27789    gdb_27790     CC1=CC(N)=NC(=[NH2+])[N-]1       2.03317    1.815840    0.965830   2.1860   81.21 -0.2070  0.0014  0.2084  1191.3909  0.138129 -414.281222 -414.272628 -414.271684 -414.314216  32.981 -1700.382473 -1710.098194 -1719.581110 -1584.226164
27790    gdb_27791             CC1=CC(N)=NC(=N)O1       2.11606    1.807700    0.981070   5.9689   78.64 -0.2111 -0.0316  0.1795  1160.5278  0.125147 -434.123858 -434.115463 -434.114519 -434.156825  31.525 -1613.906085 -1622.858128 -1631.748048 -1504.470398
27791    gdb_27792            Cc1cc(nc(=O)[nH]1)N       2.04287    1.807530    0.965060   6.4926   76.88 -0.2216 -0.0247  0.1970  1169.9256  0.126043 -434.161377 -434.153066 -434.152121 -434.194164  31.388 -1637.449595 -1646.454349 -1655.343642 -1527.900956
27792    gdb_27793               Cc1cc(nc(=O)o1)N       2.10738    1.815990    0.981360   7.0539   73.26 -0.2412 -0.0378  0.2033  1141.6088  0.112283 -454.031375 -454.022711 -454.021767 -454.065458  30.937 -1568.143108 -1576.037799 -1584.334723 -1466.145286
27793    gdb_27794     CC1=CC([O-])=CC(=[NH2+])N1       1.89001    1.811940    0.932080   7.1271   80.68 -0.2037 -0.0020  0.2017  1217.4911  0.137545 -418.077371 -418.068875 -418.067931 -418.110176  32.503 -1733.339245 -1743.117091 -1752.600007 -1617.424528
27794    gdb_27795             CC1=CC(O)=CC(=N)O1       2.03528    1.760670    0.949580   2.9010   78.88 -0.2020 -0.0291  0.1729  1184.6175  0.124435 -437.935520 -437.927427 -437.926483 -437.968061  31.015 -1656.597405 -1665.739583 -1674.629503 -1547.254589
27795    gdb_27796            Cc1cc(cc(=O)[nH]1)O       1.94344    1.783510    0.935440   3.5223   76.73 -0.2092 -0.0220  0.1872  1192.8577  0.125505 -437.974366 -437.966350 -437.965406 -438.006834  30.775 -1680.973619 -1690.164116 -1699.054036 -1571.584995
27796    gdb_27797             CC1=CC(O)=NC(=N)O1       2.12566    1.812400    0.984240   3.6356   73.70 -0.2259 -0.0450  0.1809  1137.5596  0.113356 -454.003704 -453.995845 -453.994901 -454.036355  29.386 -1550.779307 -1559.179142 -1567.476066 -1447.882891
27797    gdb_27798            Cc1cc(nc(=O)[nH]1)O       2.05246    1.812480    0.968320   5.1104   71.96 -0.2339 -0.0375  0.1964  1146.8485  0.114328 -454.042498 -454.034722 -454.033778 -454.074969  29.218 -1575.122891 -1583.574810 -1591.871734 -1472.113524
27798    gdb_27799               Cc1cc(nc(=O)o1)O       2.11857    1.820660    0.985140   4.8668   68.49 -0.2562 -0.0544  0.2018  1118.6174  0.101009 -473.909825 -473.902122 -473.901177 -473.942317  28.471 -1504.140328 -1511.749502 -1519.452803 -1407.881702
27799    gdb_27800             CC1=NC(=N)NC(O)=N1       2.01375    1.954420    0.997910   3.3156   72.65 -0.2292 -0.0331  0.1961  1123.4024  0.114790 -450.200989 -450.193172 -450.192228 -450.233536  29.234 -1513.702310 -1522.127874 -1530.424798 -1410.380443
27800    gdb_27801             CC1=NC(=N)OC(N)=C1       2.11340    1.794610    0.976770   6.6237   80.19 -0.2076 -0.0324  0.1752  1165.2939  0.124259 -434.116257 -434.107715 -434.106770 -434.149572  31.952 -1609.136389 -1617.996188 -1626.885481 -1499.919075
27801    gdb_27802             CC1=NC(=N)OC(N)=N1       2.09369    1.927560    1.009830   5.6893   74.34 -0.2339 -0.0365  0.1974  1119.2599  0.112516 -450.189041 -450.180245 -450.179301 -450.224162  30.885 -1506.204833 -1514.016065 -1522.312989 -1404.498174
27802    gdb_27803             CC1=NC(=N)OC(O)=C1       2.11455    1.800100    0.978230   4.2415   75.16 -0.2228 -0.0445  0.1783  1144.0210  0.112114 -453.993345 -453.985213 -453.984269 -454.026377  30.216 -1544.278941 -1552.507467 -1560.804391 -1441.621606
27803    gdb_27804             CC1=NC(=N)OC(O)=N1       2.10366    1.923980    1.011150   3.1520   69.60 -0.2530 -0.0535  0.1995  1099.7730  0.100965 -470.060508 -470.052671 -470.051727 -470.093242  28.753 -1437.820157 -1445.344617 -1453.048545 -1341.353198
27804    gdb_27805            Cc1cc([nH]c(=O)n1)N       2.02986    1.808270    0.962680   7.3584   77.27 -0.2155 -0.0263  0.1892  1172.9628  0.125503 -434.151277 -434.142847 -434.141902 -434.184511  31.548 -1631.111754 -1640.041835 -1648.931127 -1521.843612
27805    gdb_27806            Cc1nc([nH]c(=O)n1)N       1.99704    1.957750    0.995040   6.3231   71.82 -0.2464 -0.0312  0.2152  1126.5738  0.114169 -450.221433 -450.213219 -450.212275 -450.254353  30.322 -1526.531104 -1534.707546 -1543.004470 -1423.443298
27806    gdb_27807               Cc1cc(oc(=O)n1)N       2.10354    1.808240    0.978460   7.0677   74.29 -0.2271 -0.0416  0.1856  1145.2051  0.111815 -454.025041 -454.016397 -454.015453 -454.059246  31.222 -1564.168466 -1572.075707 -1580.372631 -1462.247200
27807    gdb_27808               Cc1nc(oc(=O)n1)N       2.08357    1.943970    1.011940   5.7168   68.51 -0.2597 -0.0485  0.2113  1099.0859  0.100678 -470.095939 -470.087547 -470.086603 -470.129367  29.825 -1460.053428 -1467.229621 -1474.933549 -1364.021961
27808    gdb_27809               Cc1cc(oc(=O)n1)O       2.10208    1.813450    0.979460   4.6163   69.44 -0.2455 -0.0563  0.1892  1124.6551  0.099838 -473.901765 -473.893641 -473.892697 -473.935533  29.295 -1499.082605 -1506.427598 -1514.131526 -1403.624681
27809    gdb_27810               Cc1nc(oc(=O)n1)O       2.09173    1.941160    1.013080   2.9463   63.93 -0.2828 -0.0666  0.2162  1079.8973  0.088760 -489.967253 -489.959489 -489.958545 -490.000084  27.820 -1391.572744 -1398.254459 -1405.365391 -1301.904217
27810    gdb_27811             CC1=CC(=N)OC(C)=N1       2.02480    1.812840    0.967910   2.2655   81.98 -0.2262 -0.0436  0.1826  1202.5692  0.135638 -418.067114 -418.058542 -418.057598 -418.100360  31.636 -1726.902885 -1736.633040 -1746.115956 -1611.264899
27811    gdb_27812            Cc1cc(=O)[nH]c(n1)C       1.94145    1.831110    0.953470   3.0634   79.68 -0.2338 -0.0358  0.1979  1210.1038  0.136727 -418.102758 -418.094250 -418.093306 -418.136040  31.323 -1749.269816 -1759.040131 -1768.523047 -1633.654421
27812    gdb_27813               Cc1cc(=O)oc(n1)C       2.01989    1.824650    0.970130   3.2104   76.07 -0.2523 -0.0554  0.1969  1181.4308  0.123424 -437.971373 -437.962927 -437.961983 -438.004616  30.666 -1679.095485 -1688.016153 -1696.906073 -1570.193180
27813    gdb_27814             CC1=NC(C)=NC(=N)N1       1.98728    1.896460    0.982200   3.1814   80.32 -0.2260 -0.0440  0.1820  1186.7946  0.137098 -414.259177 -414.250507 -414.249563 -414.293010  31.400 -1686.549037 -1696.217068 -1705.699984 -1570.919208
27814    gdb_27815             CC1=NC(C)=NC(=N)O1       2.05836    1.887140    0.996620   4.0077   76.82 -0.2508 -0.0613  0.1895  1160.6826  0.123602 -434.122970 -434.114422 -434.113478 -434.156587  30.724 -1613.348857 -1622.204891 -1631.094811 -1504.321051
27815    gdb_27816            Cc1[nH]c(=O)nc(n1)C       1.98178    1.904110    0.982900   4.9287   74.58 -0.2559 -0.0529  0.2029  1167.3405  0.124756 -434.160072 -434.151567 -434.150623 -434.193766  30.379 -1636.630696 -1645.513713 -1654.403633 -1527.651208
27816    gdb_27817               Cc1nc(oc(=O)n1)C       2.05550    1.900330    0.999600   4.3888   71.04 -0.2773 -0.0728  0.2045  1139.8150  0.111318 -454.028234 -454.019767 -454.018823 -454.061916  29.809 -1566.172103 -1574.190413 -1582.487337 -1463.922649
27817    gdb_27818             CC1=NC(N)=CC(=N)O1       2.03719    1.861390    0.979000   3.4087   79.34 -0.2018 -0.0288  0.1729  1161.4889  0.125034 -434.125776 -434.117438 -434.116494 -434.158572  31.600 -1615.109647 -1624.097458 -1632.987378 -1505.566656
27818    gdb_27819            Cc1[nH]c(=O)cc(n1)N       1.96129    1.873300    0.964310   3.8380   76.90 -0.2122 -0.0208  0.1914  1169.0136  0.126133 -434.162594 -434.154328 -434.153384 -434.195431  31.267 -1638.213273 -1647.246266 -1656.136186 -1528.696010
27819    gdb_27820               Cc1nc(cc(=O)o1)N       2.02597    1.879530    0.981120   4.8007   73.43 -0.2253 -0.0354  0.1899  1140.2060  0.112738 -454.033380 -454.025064 -454.024120 -454.066264  30.780 -1569.401264 -1577.514328 -1585.811252 -1466.651058
27820    gdb_27821             CC1=NC(N)=NC(=N)O1       2.07875    1.953830    1.013490   4.4524   73.37 -0.2278 -0.0387  0.1890  1115.5084  0.113417 -450.193392 -450.184887 -450.183943 -450.226919  30.504 -1508.935124 -1516.928961 -1525.225885 -1406.228216
27821    gdb_27822            Cc1[nH]c(=O)nc(n1)N       2.02503    1.938230    0.996490   5.0916   71.57 -0.2436 -0.0312  0.2124  1124.4589  0.114236 -450.229141 -450.220645 -450.219701 -450.262811  30.365 -1531.367944 -1539.367428 -1547.664352 -1428.750769
27822    gdb_27823               Cc1nc(nc(=O)o1)N       2.06781    1.960860    1.012760   5.4167   68.17 -0.2620 -0.0469  0.2152  1097.6891  0.101227 -470.099691 -470.091491 -470.090547 -470.132722  29.562 -1462.407842 -1469.704517 -1477.408445 -1366.127254
27823    gdb_27824             CC1=NC(O)=CC(=N)N1       1.97344    1.872490    0.966610   2.9904   77.70 -0.2026 -0.0257  0.1768  1166.3418  0.126414 -434.137506 -434.129468 -434.128523 -434.170326  30.443 -1622.470328 -1631.646392 -1640.535684 -1512.942397
27824    gdb_27825             CC1=NC(O)=CC(=N)O1       2.03917    1.870010    0.981390   3.9197   74.33 -0.2181 -0.0415  0.1766  1138.8792  0.112927 -454.004138 -453.996188 -453.995244 -454.036736  29.823 -1551.051646 -1559.394378 -1567.691302 -1448.121972
27825    gdb_27826            Cc1[nH]c(=O)cc(n1)O       1.96600    1.881020    0.967080   4.6327   72.08 -0.2285 -0.0334  0.1951  1146.1839  0.114166 -454.041732 -454.033884 -454.032939 -454.074384  29.370 -1574.642219 -1583.048957 -1591.345254 -1471.746431
27826    gdb_27827               Cc1nc(cc(=O)o1)O       2.02850    1.887200    0.983590   4.2801   68.67 -0.2451 -0.0507  0.1944  1118.1230  0.100840 -473.910668 -473.902886 -473.901942 -473.943209  28.735 -1504.669318 -1512.228919 -1519.932847 -1408.441440
27827    gdb_27828             CC1=NC(O)=NC(=N)N1       2.04145    1.930700    0.998440   2.2474   72.14 -0.2278 -0.0399  0.1879  1123.0440  0.115115 -450.202147 -450.194315 -450.193371 -450.235028  28.987 -1514.428966 -1522.845116 -1531.142040 -1411.316687
27828    gdb_27829             CC1=NC(O)=NC(=N)O1       2.09843    1.947220    1.016350   1.7730   68.39 -0.2488 -0.0563  0.1925  1094.4342  0.101839 -470.067526 -470.059796 -470.058852 -470.100284  28.163 -1442.224015 -1449.815619 -1457.519547 -1345.772117
27829    gdb_27830            Cc1[nH]c(=O)nc(n1)O       2.04248    1.934110    0.999600   3.9216   66.67 -0.2640 -0.0484  0.2156  1103.2804  0.102769 -470.104397 -470.096721 -470.095777 -470.137222  27.956 -1465.360899 -1472.986389 -1480.690317 -1368.951044
27830    gdb_27831               Cc1nc(nc(=O)o1)O       2.08998    1.955290    1.016550   3.1112   63.31 -0.2859 -0.0659  0.2200  1076.1475  0.089426 -489.972849 -489.965240 -489.964296 -490.005515  27.329 -1395.084284 -1401.863264 -1408.974196 -1305.312219
27831    gdb_27832             NC1=CC(=N)NC(O)=N1       2.02311    1.881960    0.975580   3.7009   74.98 -0.1899  0.0000  0.1899  1129.8586  0.115655 -450.192282 -450.184605 -450.183661 -450.224145  30.436 -1508.238589 -1516.752004 -1525.048928 -1404.487506
27832    gdb_27833             NC1=CC(=N)OC(O)=C1       2.07175    1.786230    0.959810   3.4142   76.49 -0.1871 -0.0106  0.1765  1146.3512  0.113458 -453.991392 -453.983455 -453.982511 -454.023523  31.214 -1543.053416 -1551.404306 -1559.701230 -1439.830696
27833    gdb_27834             NC1=CC(=N)OC(O)=N1       2.10677    1.877660    0.993210   1.9312   71.65 -0.2024 -0.0168  0.1856  1100.7105  0.102343 -470.061603 -470.053934 -470.052990 -470.093587  29.744 -1438.507279 -1446.137161 -1453.841089 -1341.569689
27834    gdb_27835            c1c(cc(=O)[nH]c1O)N       1.96254    1.814160    0.943290   4.0295   73.93 -0.1951 -0.0028  0.1923  1155.8420  0.113810 -454.022927 -454.014737 -454.013792 -454.055369  31.543 -1562.841912 -1571.034042 -1579.330339 -1459.814347
27835    gdb_27836               c1c(cc(=O)oc1O)N       2.05410    1.805680    0.961310   4.7599   70.67 -0.2085 -0.0192  0.1892  1125.5812  0.101354 -473.901203 -473.893410 -473.892466 -473.933232  30.256 -1498.729945 -1506.282644 -1513.986572 -1402.180783
27836    gdb_27837               c1c(nc(oc1=O)O)N       2.08869    1.897440    0.994360   3.3793   65.81 -0.2255 -0.0249  0.2006  1080.2616  0.090054 -489.971141 -489.963444 -489.962500 -490.003290  28.913 -1394.012499 -1400.736257 -1407.847189 -1303.916011
27837    gdb_27838             NC1=CC(N)=CC(=N)O1       2.06809    1.778750    0.957630   5.5006   81.49 -0.1766 -0.0029  0.1736  1168.7782  0.125769 -434.112283 -434.104041 -434.103097 -434.144599  32.648 -1606.642668 -1615.690720 -1624.580640 -1496.798473
27838    gdb_27839            c1c(cc(=O)[nH]c1N)N       1.96460    1.803880    0.942080   5.7812   78.64 -0.1871  0.0016  0.1886  1178.0531  0.126829 -434.147516 -434.139358 -434.138414 -434.179698  32.357 -1628.751693 -1637.852456 -1646.742376 -1518.823411
27839    gdb_27840               c1c(cc(=O)oc1N)N       2.05374    1.796730    0.959390   6.2416   75.62 -0.1957 -0.0104  0.1853  1147.6546  0.113628 -454.021917 -454.013822 -454.012877 -454.054106  31.754 -1562.208128 -1570.459872 -1578.756168 -1459.021803
27840    gdb_27841             NC1=CC(N)=NC(=N)O1       2.13088    1.840170    0.988340   6.6711   76.58 -0.2005 -0.0108  0.1897  1124.1711  0.114064 -450.179811 -450.171647 -450.170703 -450.212254  31.700 -1500.412925 -1508.620742 -1516.917666 -1397.025797
27841    gdb_27842            c1c([nH]c(=O)nc1N)N       2.05851    1.845890    0.974350   7.3712   73.94 -0.2105 -0.0057  0.2048  1131.4890  0.115209 -450.214545 -450.206483 -450.205539 -450.246758  31.386 -1522.208822 -1530.480646 -1538.777570 -1418.677367
27842    gdb_27843               c1c(nc(=O)oc1N)N       2.12534    1.852860    0.990440   7.3586   70.80 -0.2221 -0.0164  0.2057  1103.6526  0.101772 -470.090246 -470.082086 -470.081142 -470.122698  30.953 -1456.481019 -1463.802794 -1471.506722 -1359.837103
27843    gdb_27844     NC1=CC([O-])=CC(=[NH2+])N1       1.92237    1.828040    0.940700   7.1588   77.52 -0.2021  0.0040  0.2060  1180.1325  0.127134 -434.127506 -434.119415 -434.118471 -434.159682  31.893 -1616.195238 -1625.338044 -1634.227964 -1506.263191
27844    gdb_27845             NC1=CC(O)=CC(=N)O1       2.07251    1.784850    0.959610   3.7936   76.42 -0.1867 -0.0109  0.1758  1145.4622  0.113512 -453.990054 -453.982155 -453.981211 -454.022172  31.097 -1542.213809 -1550.588544 -1558.885468 -1438.982931
27845    gdb_27846            c1c(cc(=O)[nH]c1N)O       1.96873    1.810200    0.944030   4.4201   73.81 -0.1962 -0.0063  0.1900  1154.8431  0.114570 -454.025575 -454.017756 -454.016812 -454.057560  30.819 -1564.503556 -1572.928492 -1581.225416 -1461.189219
27846    gdb_27847     NC1=CC([O-])=NC(=[NH2+])N1       2.00786    1.867440    0.970810   8.3063   72.79 -0.2161  0.0006  0.2166  1135.9123  0.115514 -450.195473 -450.187538 -450.186594 -450.227642  30.854 -1510.240971 -1518.592488 -1526.889412 -1406.681905
27847    gdb_27848             NC1=CC(O)=NC(=N)O1       2.15249    1.852430    0.995940   4.3410   71.22 -0.2106 -0.0209  0.1897  1097.0866  0.102519 -470.062766 -470.055087 -470.054142 -470.094931  29.525 -1439.237072 -1446.860679 -1454.563979 -1342.413061
27848    gdb_27849            c1c([nH]c(=O)nc1O)N       2.06711    1.853830    0.978010   6.2805   69.07 -0.2209 -0.0167  0.2042  1107.8993  0.103450 -470.096564 -470.089020 -470.088075 -470.128443  29.306 -1460.445621 -1468.153942 -1475.857242 -1363.442143
27849    gdb_27850               c1c(oc(=O)nc1O)N       2.13570    1.861920    0.994930   5.8384   66.03 -0.2329 -0.0295  0.2034  1079.6645  0.090001 -489.970369 -489.962743 -489.961799 -490.002475  28.817 -1393.528062 -1400.296374 -1407.407306 -1303.404591
27850    gdb_27851     NC1=NC(=[NH2+])[N-]C(O)=C1       2.06294    1.863420    0.980030   1.0735   73.28 -0.2092  0.0156  0.2247  1127.0203  0.115887 -450.222696 -450.214943 -450.213999 -450.254462  30.866 -1527.323648 -1535.789372 -1544.086296 -1423.511697
27851    gdb_27852             NC1=NC(=N)OC(O)=C1       2.13039    1.848630    0.989980   4.5477   71.71 -0.2126 -0.0195  0.1931  1102.4738  0.101678 -470.058140 -470.050228 -470.049284 -470.090481  30.251 -1436.334216 -1443.811613 -1451.515541 -1339.620646
27852    gdb_27853             NC1=NC(=N)OC(O)=N1       2.10636    1.993690    1.024240   3.0355   66.50 -0.2321 -0.0250  0.2070  1058.2257  0.090519 -486.129744 -486.121982 -486.121037 -486.162179  28.774 -1332.662199 -1339.344542 -1346.454846 -1242.384989
27853    gdb_27854               c1c(nc(=O)oc1O)N       2.12156    1.860530    0.991250   5.4274   66.04 -0.2378 -0.0268  0.2110  1082.8619  0.089288 -489.968898 -489.960819 -489.959874 -490.002017  29.412 -1392.604996 -1399.089046 -1406.199351 -1303.117192
27854    gdb_27855             c1(nc(oc(=O)n1)O)N       2.09055    2.010820    1.024960   3.7372   60.93 -0.2663 -0.0349  0.2314  1039.3366  0.078712 -506.039208 -506.031732 -506.030788 -506.071294  27.590 -1288.120982 -1294.094240 -1300.612176 -1204.362336
27855    gdb_27856            c1c(nc([nH]c1=O)N)N       2.01720    1.882860    0.975080   4.7884   73.81 -0.2019 -0.0008  0.2010  1129.9093  0.115662 -450.220453 -450.212560 -450.211616 -450.252455  31.034 -1525.916145 -1534.294018 -1542.590942 -1422.252286
27856    gdb_27857               c1c(nc(oc1=O)N)N       2.08390    1.893540    0.992610   5.0096   70.47 -0.2114 -0.0123  0.1991  1100.5742  0.102243 -470.096614 -470.088575 -470.087631 -470.128877  30.657 -1460.476997 -1467.874700 -1475.578628 -1363.714481
27857    gdb_27858             NC1=NC(N)=NC(=N)O1       2.09917    1.994720    1.022960   5.6678   70.98 -0.2172 -0.0100  0.2073  1077.8975  0.102216 -466.256617 -466.248062 -466.247118 -466.290298  30.844 -1400.005209 -1407.078491 -1414.782419 -1303.772312
27858    gdb_27859          c1([nH]c(=O)nc(n1)N)N       2.03793    1.993620    1.008390   6.1023   68.58 -0.2342 -0.0065  0.2277  1084.7354  0.103864 -466.289300 -466.281293 -466.280349 -466.321667  30.176 -1420.514086 -1427.931242 -1435.635170 -1323.456642
27859    gdb_27860             c1(nc(oc(=O)n1)N)N       2.08692    2.012560    1.024530   6.1166   65.25 -0.2480 -0.0175  0.2305  1058.0592  0.090157 -486.166465 -486.158038 -486.157094 -486.199976  29.836 -1355.704957 -1361.970006 -1369.080938 -1266.102946
27860    gdb_27861      NC1=[NH+]C([O-])=CC(=N)N1       1.98866    1.889020    0.969210   8.0683   75.38 -0.1728 -0.0145  0.1583  1133.3651  0.114783 -450.177281 -450.169239 -450.168294 -450.209608  31.192 -1498.825327 -1507.109701 -1515.405997 -1395.365408
27861    gdb_27862             NC1=NC(O)=CC(=N)O1       2.10143    1.884260    0.993720   5.3596   71.38 -0.2036 -0.0155  0.1880  1098.6036  0.102333 -470.066210 -470.058480 -470.057535 -470.098272  29.793 -1441.398213 -1448.989817 -1456.693118 -1344.509569
27862    gdb_27863             NC1=NC(O)=NC(=N)N1       2.05106    1.992020    1.010980   3.7204   69.20 -0.2190 -0.0134  0.2056  1082.5366  0.104598 -466.263412 -466.255913 -466.254968 -466.295307  28.929 -1404.269133 -1412.005064 -1419.708365 -1306.915504
27863    gdb_27864             NC1=NC(O)=NC(=N)O1       2.12681    1.999540    1.030610   2.9572   65.59 -0.2345 -0.0256  0.2089  1052.7456  0.091293 -486.134370 -486.126760 -486.125816 -486.166731  28.105 -1335.565055 -1342.342780 -1349.453712 -1245.241410
27864    gdb_27865          c1([nH]c(=O)nc(n1)O)N       2.05370    1.994110    1.012060   5.4160   63.75 -0.2505 -0.0209  0.2296  1062.7333  0.092203 -486.166153 -486.158782 -486.157838 -486.197998  27.954 -1355.509174 -1362.436873 -1369.547805 -1264.861734
27865    gdb_27866             c1(nc(nc(=O)o1)O)N       2.10526    2.012700    1.028970   4.4869   60.53 -0.2651 -0.0360  0.2291  1035.8717  0.078904 -506.040938 -506.033498 -506.032554 -506.073059  27.306 -1289.206573 -1295.202421 -1301.720357 -1205.469889
27866    gdb_27867             OC1=CC(O)=NC(=N)N1       2.07924    1.851610    0.979420   4.0572   69.78 -0.2048 -0.0162  0.1886  1105.0668  0.103479 -470.070576 -470.063205 -470.062261 -470.102371  28.800 -1444.137917 -1451.954797 -1459.658725 -1347.081728
27867    gdb_27868             OC1=CC(=N)NC(O)=N1       2.02785    1.889670    0.978160   4.7585   70.03 -0.2030 -0.0103  0.1926  1107.0452  0.103521 -470.071201 -470.063887 -470.062942 -470.102866  28.747 -1444.530111 -1452.382758 -1460.086059 -1347.392345
27868    gdb_27869             OC1=NC(O)=NC(=N)N1       2.05531    2.004840    1.014880   2.1159   64.50 -0.2310 -0.0239  0.2071  1059.8776  0.092776 -486.143708 -486.136732 -486.135788 -486.175265  26.842 -1341.424734 -1348.600300 -1355.711232 -1250.596572
27869    gdb_27870             OC1=NC(O)=NC(=N)O1       2.09156    1.672020    0.932970   1.7396   64.20 -0.2687 -0.0484  0.2203  1126.1798  0.076031 -506.001352 -505.992922 -505.991978 -506.035466  29.632 -1264.366002 -1269.740616 -1276.258552 -1181.879944
27870    gdb_27871             OC1=NC(O)=NC(=O)O1       2.09379    1.691770    0.935720   1.2608   58.35 -0.2813 -0.0566  0.2247  1104.2231  0.065624 -525.910186 -525.902322 -525.901377 -525.943768  27.186 -1219.429455 -1224.270687 -1230.194999 -1143.347126
27871    gdb_27872                Cc1cc(cc(c1)C)C       1.74623    1.746200    0.887480   0.0001   95.45 -0.2278  0.0099  0.2378  1368.0127  0.181790 -350.046213 -350.036162 -350.035218 -350.084296  35.515 -2147.328895 -2159.687058 -2171.541958 -2008.856484
27872    gdb_27873                Cc1cc(nc(c1)C)C       1.89045    1.715090    0.914500   1.8010   91.18 -0.2382 -0.0132  0.2250  1321.0868  0.170208 -366.100676 -366.090884 -366.089940 -366.137374  34.518 -2032.900747 -2044.532254 -2055.794158 -1899.936610
27873    gdb_27874                Cc1cc(nc(n1)C)C       1.94708    1.768250    0.942830   1.8350   86.44 -0.2366 -0.0269  0.2097  1274.8130  0.158330 -382.157565 -382.147879 -382.146935 -382.194232  33.625 -1919.994935 -1930.803777 -1941.472685 -1793.388719
27874    gdb_27875                Cc1cc(nc(n1)N)C       2.01156    1.775850    0.954680   0.7634   84.05 -0.2186 -0.0195  0.1991  1232.9515  0.148270 -398.220695 -398.211547 -398.210603 -398.255470  33.286 -1811.005407 -1821.262669 -1831.338581 -1689.589318
27875    gdb_27876                Cc1cc(nc(n1)O)C       2.02125    1.779860    0.957620   2.6594   78.93 -0.2462 -0.0318  0.2144  1210.6645  0.136384 -418.098553 -418.089873 -418.088929 -418.132851  31.329 -1746.631141 -1756.293525 -1765.776441 -1631.653294
27876    gdb_27877                Cc1cc(cc(c1)N)C       1.78290    1.755360    0.895120   1.3199   92.82 -0.1941  0.0129  0.2070  1328.4403  0.171329 -366.096911 -366.087380 -366.086436 -366.132370  35.356 -2030.538175 -2042.333462 -2053.595366 -1896.796555
27877    gdb_27878                Cc1cc(cc(c1)N)N       1.80517    1.779540    0.902740   2.1725   89.91 -0.1836  0.0229  0.2065  1289.1841  0.160812 -382.147683 -382.138612 -382.137667 -382.181426  35.205 -1913.793891 -1924.988652 -1935.656932 -1785.352839
27878    gdb_27879                Cc1cc(cc(n1)O)N       1.95441    1.775590    0.936330   2.5823   80.76 -0.2192  0.0041  0.2233  1215.6003  0.137534 -418.095185 -418.086828 -418.085883 -418.127961  32.351 -1744.517691 -1754.382760 -1763.865048 -1628.584775
27879    gdb_27880                Cc1cc(nc(n1)C)N       1.96993    1.806810    0.953940   2.8885   83.91 -0.2287 -0.0093  0.2194  1232.7790  0.148198 -398.218419 -398.209313 -398.208369 -398.252825  33.354 -1809.577196 -1819.860814 -1829.936726 -1687.929557
27880    gdb_27881                Cc1cc(nc(n1)O)N       2.04224    1.822350    0.969150   3.0462   76.18 -0.2254 -0.0093  0.2161  1168.5738  0.126181 -434.160188 -434.152002 -434.151058 -434.192893  31.125 -1636.703487 -1645.786680 -1654.676600 -1527.103392
27881    gdb_27882                Cc1cc(cc(c1)O)C       1.78937    1.757550    0.896510   1.2579   87.79 -0.2124  0.0058  0.2182  1305.0720  0.158984 -385.975493 -385.966248 -385.965304 -386.010992  34.018 -1966.618226 -1977.704428 -1988.373336 -1839.639270
27882    gdb_27883                Cc1cc(cc(n1)C)O       1.90417    1.758310    0.924590   2.0070   83.50 -0.2413 -0.0017  0.2396  1257.2854  0.147442 -402.031693 -402.022677 -402.021732 -402.066608  32.884 -1853.280061 -1863.620781 -1873.696066 -1732.312013
27883    gdb_27884                Cc1cc(cc(c1)O)N       1.81304    1.781490    0.904370   1.2418   84.96 -0.1943  0.0168  0.2110  1265.5627  0.148421 -402.026769 -402.017971 -402.017027 -402.060504  33.906 -1850.190206 -1860.667724 -1870.743636 -1728.481698
27884    gdb_27885                Cc1cc(cc(n1)N)O       1.94698    1.774960    0.934500   1.2733   80.85 -0.2074  0.0049  0.2123  1216.8107  0.137198 -418.089407 -418.080949 -418.080005 -418.122367  32.608 -1740.891944 -1750.693634 -1760.176550 -1625.074490
27885    gdb_27886                Cc1cc(cc(c1)O)O       1.81221    1.789840    0.905550   1.9390   80.09 -0.2076  0.0104  0.2179  1242.6743  0.136005 -421.904211 -421.895664 -421.894720 -421.937794  32.632 -1785.554897 -1795.301366 -1804.784282 -1670.488571
27886    gdb_27887                Cc1cc(cc(n1)O)O       1.95773    1.780340    0.937810   0.8258   75.94 -0.2284 -0.0044  0.2241  1192.7883  0.125257 -437.972151 -437.964117 -437.963173 -438.004770  30.805 -1679.583687 -1688.762888 -1697.652808 -1570.289817
27887    gdb_27888                Cc1cc(nc(c1)O)C       1.94265    1.736210    0.927320   1.4010   83.66 -0.2246 -0.0121  0.2125  1256.2171  0.147925 -402.041132 -402.032263 -402.031318 -402.076045  32.482 -1859.203118 -1869.636083 -1879.711367 -1738.233815
27888    gdb_27889                Cc1cc(nc(n1)C)O       1.97779    1.812330    0.956880   0.6037   78.96 -0.2486 -0.0208  0.2278  1209.3932  0.136269 -418.099435 -418.090748 -418.089804 -418.133705  31.430 -1747.184604 -1756.842595 -1766.325511 -1632.189187
27889    gdb_27890                Cc1cc(nc(c1)O)N       1.98222    1.755380    0.937020   2.1440   81.04 -0.2001  0.0006  0.2007  1216.0338  0.137530 -418.098047 -418.089620 -418.088676 -418.131488  32.272 -1746.313621 -1756.134765 -1765.617681 -1630.798000
27890    gdb_27891                Cc1cc(nc(n1)N)O       2.04245    1.821020    0.968840   1.1711   76.31 -0.2197 -0.0092  0.2105  1167.9896  0.126134 -434.162373 -434.154175 -434.153231 -434.195194  31.142 -1638.074594 -1647.150257 -1656.040177 -1528.547291
27891    gdb_27892                Cc1cc(nc(c1)O)O       1.99233    1.760030    0.939950   0.0866   76.04 -0.2165 -0.0085  0.2080  1192.4037  0.125420 -437.979655 -437.971579 -437.970635 -438.012978  30.615 -1684.292514 -1693.445361 -1702.335281 -1575.440411
27892    gdb_27893                Cc1cc(nc(n1)O)O       2.05295    1.824210    0.971700   1.8986   71.33 -0.2438 -0.0216  0.2222  1146.1582  0.114171 -454.039148 -454.031393 -454.030449 -454.071664  29.233 -1573.020736 -1581.485832 -1589.782756 -1470.039606
27893    gdb_27894                Cc1nc(nc(n1)C)C       1.90990    1.909900    0.972090   0.0001   81.34 -0.2555 -0.0327  0.2228  1229.7061  0.146530 -398.216442 -398.206858 -398.205914 -398.252913  32.694 -1808.336611 -1818.320279 -1828.396191 -1687.984777
27894    gdb_27895                Cc1nc(nc(n1)N)C       1.97004    1.924580    0.985420   1.7327   78.78 -0.2447 -0.0192  0.2255  1186.5089  0.136253 -414.283546 -414.274228 -414.273284 -414.319162  32.547 -1701.840804 -1711.102209 -1720.585125 -1587.329824
27895    gdb_27896                Cc1nc(nc(n1)N)N       2.01196    1.956540    0.998490   1.5925   75.92 -0.2333 -0.0038  0.2295  1144.5374  0.126340 -430.349372 -430.340610 -430.339666 -430.383687  32.136 -1594.543040 -1603.264160 -1612.154080 -1485.593045
27896    gdb_27897                Cc1nc(cc(n1)O)N       1.99730    1.855490    0.968060   1.6825   76.20 -0.2288 -0.0026  0.2262  1167.8015  0.125905 -434.160089 -434.151784 -434.150840 -434.193533  31.258 -1636.641363 -1645.649883 -1654.539803 -1527.504998
27897    gdb_27898                Cc1nc(cc(n1)O)O       2.00328    1.863570    0.971230   0.8598   71.32 -0.2502 -0.0145  0.2357  1144.5087  0.113934 -454.040529 -454.032634 -454.031690 -454.074315  29.317 -1573.887326 -1582.264571 -1590.561495 -1471.703133
27898    gdb_27899                Cc1nc(nc(n1)O)C       1.98538    1.920320    0.988030   1.4672   73.83 -0.2634 -0.0376  0.2258  1165.2185  0.124588 -434.158992 -434.150339 -434.149395 -434.194385  30.286 -1635.952986 -1644.743132 -1653.633052 -1528.039636
27899    gdb_27900                Cc1nc(nc(n1)O)N       2.01338    1.969430    1.001750   1.4324   71.07 -0.2482 -0.0163  0.2319  1122.1737  0.114261 -450.226784 -450.218327 -450.217383 -450.260706  30.220 -1529.888905 -1537.912862 -1546.209786 -1427.429863
27900    gdb_27901                Cc1nc(nc(n1)O)O       2.04556    1.948880    1.004190   1.9068   66.33 -0.2716 -0.0332  0.2384  1101.6558  0.102631 -470.100388 -470.092699 -470.091755 -470.134034  27.950 -1462.845216 -1470.462547 -1478.166475 -1366.950545
27901    gdb_27902                c1c(cc(cc1N)N)N       1.81566    1.815600    0.910320   1.0027   86.70 -0.1817  0.0393  0.2210  1250.3542  0.150276 -398.198700 -398.190046 -398.189102 -398.231059  35.040 -1797.203346 -1807.770598 -1817.846510 -1674.271196
27902    gdb_27903                c1c(nc(nc1N)N)N       2.05452    1.854780    0.976510   1.6811   78.09 -0.1989  0.0233  0.2223  1151.0861  0.127956 -430.340723 -430.332615 -430.331671 -430.372679  32.545 -1589.115714 -1598.247225 -1607.137145 -1478.685425
27903    gdb_27904                c1c(nc(nc1N)O)N       2.06609    1.860350    0.979930   3.9368   73.15 -0.2142  0.0138  0.2281  1128.2623  0.115863 -450.219619 -450.211853 -450.210909 -450.251401  30.863 -1525.392803 -1533.850369 -1542.147293 -1421.590892
27904    gdb_27905                c1c(cc(cc1N)O)N       1.82319    1.818280    0.911990   1.6573   81.85 -0.1876  0.0338  0.2214  1226.7761  0.137876 -418.077591 -418.069211 -418.068266 -418.109773  33.798 -1733.477297 -1743.327934 -1752.810222 -1617.171642
27905    gdb_27906                c1c(cc(nc1N)N)O       1.98635    1.794740    0.944270   1.2308   77.96 -0.1913  0.0228  0.2141  1177.0018  0.126809 -434.146649 -434.138619 -434.137675 -434.178573  32.352 -1628.207642 -1637.388727 -1646.278647 -1518.117463
27906    gdb_27907                c1c(cc(cc1O)O)N       1.82849    1.822710    0.913550   1.3302   77.09 -0.1972  0.0287  0.2259  1203.4053  0.125425 -437.955904 -437.947778 -437.946834 -437.987929  32.582 -1669.388548 -1678.510019 -1687.399939 -1559.721938
27907    gdb_27908                c1c(cc(nc1N)O)O       1.99825    1.800200    0.947670   1.1263   73.10 -0.2039  0.0144  0.2182  1152.8623  0.114775 -454.029462 -454.021812 -454.020868 -454.061164  30.661 -1566.942684 -1575.473669 -1583.770593 -1463.450762
27908    gdb_27909                c1c(cc(nc1N)O)N       1.99428    1.794470    0.945950   2.3908   77.81 -0.1971  0.0209  0.2180  1176.0289  0.127141 -434.151939 -434.143992 -434.143048 -434.183804  32.078 -1631.527165 -1640.760332 -1649.650252 -1521.399963
27909    gdb_27910                c1c(nc(nc1O)N)N       2.06293    1.863410    0.980020   1.0733   73.28 -0.2092  0.0156  0.2247  1127.0229  0.115887 -450.222696 -450.214943 -450.213999 -450.254462  30.865 -1527.323648 -1535.789372 -1544.086296 -1423.511697
27910    gdb_27911                c1c(cc(nc1O)O)N       2.00483    1.800460    0.949170   1.5794   72.95 -0.2125  0.0133  0.2258  1152.0452  0.115012 -454.034137 -454.026535 -454.025591 -454.065804  30.502 -1569.876288 -1578.437394 -1586.734318 -1466.362404
27911    gdb_27912                c1c(nc(nc1O)O)N       2.07276    1.868940    0.983160   1.7260   68.41 -0.2260  0.0051  0.2311  1104.7507  0.103800 -470.100565 -470.093170 -470.092225 -470.132155  29.121 -1462.956285 -1470.758104 -1478.461405 -1365.771456
27912    gdb_27913                c1c(nc(nc1O)N)O       2.07118    1.870550    0.983260   2.4104   68.50 -0.2213  0.0057  0.2271  1103.6628  0.103828 -470.103398 -470.096027 -470.095083 -470.134963  29.084 -1464.734018 -1472.550897 -1480.254825 -1367.533501
27913    gdb_27914              c1(nc(nc(n1)O)N)N       2.04001    2.018190    1.014960   2.4634   68.05 -0.2395  0.0134  0.2528  1080.8096  0.104449 -466.292091 -466.284315 -466.283371 -466.324027  29.803 -1422.265464 -1429.827575 -1437.531503 -1324.937563
27914    gdb_27915              c1(nc(nc(n1)O)O)N       2.05458    2.018630    1.018220   0.0062   63.38 -0.2525  0.0010  0.2536  1058.8594  0.092156 -486.168793 -486.161164 -486.160220 -486.201791  27.933 -1357.165798 -1363.931600 -1371.042532 -1267.241875
27915    gdb_27916                c1c(cc(cc1O)O)O       1.83118    1.831000    0.915540   0.0006   72.20 -0.2134  0.0233  0.2368  1179.7949  0.113197 -457.834875 -457.827097 -457.826152 -457.866682  31.080 -1605.712700 -1614.163991 -1622.460288 -1502.646857
27916    gdb_27917                c1c(cc(nc1O)O)O       2.00901    1.805300    0.950860   1.2863   68.21 -0.2210  0.0049  0.2259  1129.2880  0.102718 -473.910620 -473.903344 -473.902400 -473.942117  28.950 -1504.639198 -1512.516318 -1520.220246 -1407.756201
27917    gdb_27918                c1c(nc(nc1O)O)O       2.07992    1.876970    0.986620   1.4057   63.65 -0.2432 -0.0069  0.2363  1081.5795  0.091933 -489.980467 -489.973556 -489.972612 -490.011775  27.083 -1399.864647 -1407.081628 -1414.192560 -1309.240425
27918    gdb_27919              c1(nc(nc(n1)O)O)O       2.06485    2.021950    1.021590   2.7396   58.66 -0.2825 -0.0167  0.2658  1037.6031  0.080861 -506.042677 -506.036022 -506.035078 -506.073878  25.508 -1290.297811 -1296.786254 -1303.304190 -1205.983819
27919    gdb_27920            Cc1c(cc([nH]1)N)C=O       2.43390    1.327900    0.866140   5.4453   81.70 -0.1969 -0.0199  0.1770  1290.7876  0.136302 -418.064970 -418.055846 -418.054901 -418.099037  32.984 -1725.557506 -1734.941276 -1744.423564 -1610.434705
27920    gdb_27921               Cc1c(cc(o1)N)C=O       2.53284    1.333430    0.879260   4.0739   77.75 -0.1986 -0.0353  0.1633  1259.6447  0.123664 -437.936546 -437.927745 -437.926801 -437.970078  31.868 -1657.241229 -1665.939131 -1674.829051 -1548.520275
27921    gdb_27922            Cc1c(cc([nH]1)O)C=O       2.45175    1.332760    0.868080   4.7004   77.06 -0.1993 -0.0229  0.1764  1262.8638  0.123798 -437.943559 -437.934717 -437.933773 -437.977198  32.123 -1661.641949 -1670.314124 -1679.204044 -1552.988139
27922    gdb_27923               Cc1c(nc(o1)N)C=O       2.47841    1.413850    0.906070   5.3926   73.21 -0.2210 -0.0415  0.1796  1216.3997  0.112348 -454.000802 -453.992318 -453.991374 -454.033969  30.657 -1548.958276 -1556.965918 -1565.262842 -1446.385655
27923    gdb_27924            Cc1c(nc([nH]1)O)C=O       2.40205    1.417560    0.896450   5.9843   72.71 -0.2211 -0.0317  0.1894  1218.3228  0.112761 -454.008429 -454.000038 -453.999094 -454.041576  30.450 -1553.744287 -1561.810288 -1570.107212 -1451.159116
27924    gdb_27925               Cc1c(nc(o1)O)C=O       2.47851    1.422080    0.908730   3.6532   68.26 -0.2394 -0.0495  0.1898  1191.7485  0.100270 -473.877686 -473.869579 -473.868635 -473.910627  29.032 -1483.972816 -1491.328477 -1499.032405 -1387.995942
27925    gdb_27926            Cc1cc(c([nH]1)C)C=O       2.40881    1.317930    0.861000   5.8050   85.37 -0.2107 -0.0210  0.1897  1328.3574  0.147110 -402.020120 -402.010804 -402.009860 -402.054664  33.273 -1846.017899 -1856.170367 -1866.246279 -1724.817046
27926    gdb_27927               Cc1cc(c(o1)C)C=O       2.49940    1.319290    0.872870   3.5303   80.77 -0.2256 -0.0383  0.1874  1299.3372  0.134454 -421.890159 -421.881158 -421.880214 -421.924131  32.025 -1776.737140 -1786.198721 -1795.681637 -1661.914916
27927    gdb_27928            Cc1cc(c([nH]1)N)C=O       2.49115    1.313030    0.865970   6.0199   82.57 -0.1933 -0.0138  0.1794  1297.2529  0.136271 -418.066920 -418.057899 -418.056955 -418.100483  33.116 -1726.781149 -1736.229552 -1745.712468 -1611.342083
27928    gdb_27929               Cc1cc(c(o1)N)C=O       2.59603    1.313980    0.877780   4.5802   78.63 -0.2009 -0.0230  0.1780  1268.6089  0.123669 -437.940731 -437.932002 -437.931058 -437.974047  31.940 -1659.867354 -1668.610437 -1677.500357 -1551.010858
27929    gdb_27930            Cc1cc(c([nH]1)O)C=O       3.94568    1.170880    0.908040   4.0188   77.43 -0.1987 -0.0265  0.1721  1233.4302  0.124733 -437.960014 -437.951894 -437.950949 -437.992526  30.438 -1671.967610 -1681.092846 -1689.982138 -1562.606597
27930    gdb_27931            Cc1c(nc([nH]1)C)C=O       2.36244    1.393640    0.886240   7.2201   80.90 -0.2293 -0.0283  0.2010  1284.7803  0.135469 -418.077363 -418.068265 -418.067321 -418.111588  32.134 -1733.334225 -1742.734310 -1752.217226 -1618.310570
27931    gdb_27932               Cc1c(nc(o1)C)C=O       2.44374    1.393950    0.897550   5.0294   76.35 -0.2472 -0.0454  0.2018  1257.4231  0.122826 -437.949009 -437.940160 -437.939216 -437.982937  30.944 -1665.061874 -1673.729655 -1682.619575 -1556.589413
27932    gdb_27933            Cc1[nH]c(c(n1)C=O)N       2.44343    1.387150    0.891190   7.5981   78.42 -0.2096 -0.0200  0.1896  1253.7238  0.124569 -434.124031 -434.115210 -434.114266 -434.157527  31.968 -1614.014644 -1622.699368 -1631.589288 -1504.910909
27933    gdb_27934               Cc1nc(c(o1)N)C=O       2.53945    1.385990    0.902270   6.1859   74.53 -0.2184 -0.0288  0.1896  1226.8882  0.111927 -453.999131 -453.990545 -453.989601 -454.032416  30.910 -1547.909708 -1555.853345 -1564.150269 -1445.411133
27934    gdb_27935            c1c(c([nH]c1O)N)C=O       2.53555    1.326800    0.872830   4.8194   73.97 -0.1855 -0.0163  0.1692  1232.3390  0.112899 -453.989548 -453.980923 -453.979979 -454.022564  31.968 -1541.896290 -1549.815453 -1558.112377 -1439.228915
27935    gdb_27936          C(=O)c1c([nH]c(n1)O)N       2.48436    1.410110    0.901250   6.3396   69.93 -0.2048 -0.0235  0.1813  1187.7647  0.101859 -470.054555 -470.046393 -470.045449 -470.087177  30.260 -1434.084596 -1441.405116 -1449.109044 -1337.547356
27936    gdb_27937             C(=O)c1c(oc(n1)O)N       2.57872    1.412250    0.913250   4.8770   65.99 -0.2140 -0.0331  0.1809  1161.6741  0.089274 -489.926350 -489.918424 -489.917480 -489.958852  29.046 -1365.905743 -1372.485802 -1379.596734 -1276.030766
27937    gdb_27938            c1c(c([nH]c1N)N)C=O       2.51541    1.321950    0.870810   5.3636   78.56 -0.1854 -0.0128  0.1726  1260.4961  0.125429 -434.111431 -434.102545 -434.101601 -434.144793  32.803 -1606.108030 -1614.751967 -1623.641887 -1496.920209
27938    gdb_27939               c1c(c(oc1N)N)C=O       2.60873    1.321690    0.882010   5.5955   74.48 -0.2027 -0.0224  0.1803  1234.8552  0.112487 -453.985324 -453.976646 -453.975702 -454.018681  31.773 -1539.245692 -1547.131597 -1555.428521 -1436.792297
27939    gdb_27940            c1c(c([nH]c1N)O)C=O       2.56731    1.314360    0.871970   4.4516   74.00 -0.1929 -0.0174  0.1754  1240.1244  0.112984 -453.989843 -453.981285 -453.980341 -454.022897  31.628 -1542.081405 -1550.042611 -1558.339535 -1439.437875
27940    gdb_27941             C(=O)c1c(oc(n1)N)N       2.57629    1.404160    0.910680   6.1144   70.97 -0.2021 -0.0267  0.1754  1186.5668  0.101499 -470.049131 -470.040883 -470.039939 -470.081844  30.433 -1430.680987 -1437.947541 -1445.651469 -1334.200851
27941    gdb_27942          C(=O)c1c([nH]c(n1)N)O       2.51672    1.395970    0.899530   6.2415   70.40 -0.2055 -0.0228  0.1827  1194.1576  0.101620 -470.050950 -470.042757 -470.041812 -470.083588  30.336 -1431.822426 -1439.123493 -1446.826794 -1335.295226
27942    gdb_27943            c1c(c([nH]c1O)O)C=O       2.58790    1.319250    0.873810   3.8410   69.29 -0.1932 -0.0196  0.1735  1212.1934  0.100392 -473.867654 -473.859314 -473.858370 -473.900429  30.862 -1477.677646 -1484.887097 -1492.591025 -1381.596605
27943    gdb_27944                 Cc1cccc(c1)C=O       3.58900    1.124950    0.861050   3.6240   86.59 -0.2516 -0.0598  0.1918  1303.8478  0.136841 -384.781389 -384.773197 -384.772253 -384.815299  29.978 -1845.158839 -1855.128702 -1864.611618 -1730.553733
27944    gdb_27945                 Cc1cc(ccn1)C=O       3.82543    1.123190    0.872940   2.0932   81.50 -0.2612 -0.0794  0.1818  1272.0297  0.124980 -400.828332 -400.820276 -400.819331 -400.861789  29.052 -1726.011823 -1735.177847 -1744.067139 -1617.499829
27945    gdb_27946                 Cc1cc(cnc1)C=O       3.69781    1.136780    0.874190   4.2514   81.75 -0.2525 -0.0704  0.1820  1272.5923  0.125134 -400.826734 -400.818651 -400.817707 -400.860298  29.008 -1725.009063 -1734.158145 -1743.048065 -1616.564213
27946    gdb_27947                 Cc1ccnc(c1)C=O       3.73421    1.138460    0.877210   5.4303   81.88 -0.2498 -0.0680  0.1819  1271.1227  0.124868 -400.823269 -400.815160 -400.814216 -400.857011  29.065 -1722.834745 -1731.967511 -1740.857431 -1614.501591
27947    gdb_27948                 Cc1cc(ncn1)C=O       3.16159    1.285390    0.919030   1.7970   76.15 -0.2606 -0.0893  0.1713  1203.6532  0.113276 -416.880391 -416.872452 -416.871507 -416.913817  28.103 -1610.075142 -1618.425405 -1626.721701 -1507.921070
27948    gdb_27949                 Cc1cccc(n1)C=O       3.50655    1.198660    0.898250   3.7160   81.77 -0.2521 -0.0688  0.1832  1245.8226  0.125002 -400.831511 -400.823462 -400.822518 -400.865118  29.083 -1728.006674 -1737.177090 -1746.067010 -1619.588806
27949    gdb_27950                 Cc1nccc(n1)C=O       3.03608    1.341450    0.935740   3.1967   76.65 -0.2555 -0.0890  0.1664  1187.4405  0.112809 -416.874593 -416.866580 -416.865636 -416.908157  28.275 -1606.436845 -1614.740672 -1623.037596 -1504.369369
27950    gdb_27951                 Cc1cncc(n1)C=O       3.61401    1.207360    0.910110   3.3627   77.65 -0.2515 -0.0841  0.1674  1217.3479  0.113036 -416.873660 -416.865699 -416.864755 -416.907039  28.230 -1605.851379 -1614.187836 -1622.484760 -1503.667814
27951    gdb_27952                 Cc1ccnc(n1)C=O       2.94375    1.375070    0.942700   4.6413   76.50 -0.2563 -0.0777  0.1786  1183.0620  0.112955 -416.876132 -416.868114 -416.867170 -416.909921  28.224 -1607.402582 -1615.703271 -1624.000195 -1505.476295
27952    gdb_27953                 Cc1ncnc(n1)C=O       3.89934    1.209630    0.928510   3.2054   70.97 -0.2685 -0.0977  0.1708  1183.0623  0.101075 -432.928594 -432.920598 -432.919654 -432.962890  27.337 -1491.718787 -1499.144101 -1506.848029 -1396.488022
27953    gdb_27954               c1cc(cc(c1)N)C=O       3.65159    1.136620    0.867470   4.6162   84.18 -0.2154 -0.0547  0.1606  1263.2300  0.126199 -400.832271 -400.824524 -400.823580 -400.864423  29.888 -1728.483581 -1737.843505 -1746.733425 -1619.152688
27954    gdb_27955                 c1cnc(cc1C=O)N       3.90398    1.137810    0.881550   3.4546   79.32 -0.2258 -0.0717  0.1541  1229.0700  0.114572 -416.886375 -416.878787 -416.877843 -416.918484  28.835 -1613.830156 -1622.400674 -1630.697598 -1510.849654
27955    gdb_27956                 c1c(cncc1N)C=O       3.77358    1.147240    0.880420   5.3448   79.72 -0.2279 -0.0663  0.1616  1232.5576  0.114429 -416.877124 -416.869461 -416.868517 -416.909294  28.920 -1608.025070 -1616.548525 -1624.845449 -1505.082847
27956    gdb_27957                 c1cnc(cc1N)C=O       3.81473    1.150350    0.884290   6.7266   79.48 -0.2395 -0.0607  0.1788  1229.6520  0.114329 -416.877607 -416.869949 -416.869004 -416.909823  28.997 -1608.328157 -1616.854750 -1625.151046 -1505.414799
27957    gdb_27958                 c1c(ncnc1N)C=O       4.08916    1.153720    0.900070   5.8810   74.39 -0.2511 -0.0766  0.1745  1194.5361  0.102602 -432.936109 -432.928476 -432.927532 -432.968439  28.103 -1496.434517 -1504.087617 -1511.791545 -1399.970069
27958    gdb_27959               c1cc(nc(c1)N)C=O       2.93832    1.366670    0.933360   4.7621   80.14 -0.2270 -0.0638  0.1632  1177.4788  0.114399 -416.883994 -416.876396 -416.875451 -416.916155  28.912 -1612.336057 -1620.900300 -1629.196597 -1509.388186
27959    gdb_27960                 c1cnc(nc1C=O)N       3.14405    1.354420    0.946840   2.7765   74.57 -0.2391 -0.0807  0.1584  1146.1108  0.102549 -432.939234 -432.931600 -432.930656 -432.971597  28.112 -1498.395483 -1506.047955 -1513.751883 -1401.951742
27960    gdb_27961               c1c(nc(cn1)N)C=O       3.02064    1.370450    0.943200   3.5435   76.19 -0.2394 -0.0789  0.1605  1150.5864  0.102417 -432.926930 -432.919378 -432.918434 -432.959136  28.100 -1490.674612 -1498.378540 -1506.082468 -1394.132353
27961    gdb_27962                 c1cnc(nc1N)C=O       3.74683    1.225940    0.923980   6.4282   74.29 -0.2495 -0.0694  0.1801  1172.3998  0.102599 -432.937431 -432.929827 -432.928882 -432.969706  28.118 -1497.264084 -1504.935382 -1512.638682 -1400.765123
27962    gdb_27963               c1nc(nc(n1)N)C=O       4.01921    1.226830    0.939920   5.0605   68.60 -0.2613 -0.0862  0.1751  1138.8047  0.090879 -448.996833 -448.989120 -448.988175 -449.029554  27.176 -1385.935203 -1392.648921 -1399.759226 -1296.093484
27963    gdb_27964               c1cc(cc(c1)O)C=O       3.67956    1.137150    0.868690   4.0824   79.04 -0.2359 -0.0606  0.1753  1239.1637  0.113808 -420.709916 -420.702462 -420.701518 -420.741892  28.529 -1663.975655 -1672.630887 -1680.927811 -1561.271885
27964    gdb_27965                 c1cnc(cc1C=O)O       3.95395    1.138400    0.883910   1.8272   74.00 -0.2497 -0.0799  0.1698  1204.5040  0.102602 -436.767901 -436.760718 -436.759774 -436.799781  27.028 -1551.757593 -1559.693700 -1567.397628 -1455.370956
27965    gdb_27966                 c1c(cncc1O)C=O       3.81024    1.144620    0.880200   4.3462   74.68 -0.2501 -0.0741  0.1759  1209.2710  0.102037 -436.753244 -436.745872 -436.744928 -436.785245  27.541 -1542.560194 -1550.377701 -1558.081629 -1446.249485
27966    gdb_27967                 c1cnc(cc1O)C=O       3.05500    1.308340    0.916040   4.7875   74.04 -0.2547 -0.0695  0.1852  1172.7255  0.102338 -436.759960 -436.752708 -436.751764 -436.791846  27.325 -1546.774544 -1554.667353 -1562.371281 -1450.391672
27967    gdb_27968                 c1c(ncnc1O)C=O       3.29747    1.297460    0.931100   2.4177   68.67 -0.2678 -0.0889  0.1789  1140.2614  0.091071 -452.821190 -452.814156 -452.813212 -452.853027  25.920 -1436.592749 -1443.733174 -1450.844106 -1346.556503
27968    gdb_27969               c1cc(nc(c1)O)C=O       3.62800    1.210270    0.907520   2.5192   74.59 -0.2495 -0.0737  0.1759  1181.3222  0.102622 -436.770724 -436.763561 -436.762617 -436.802530  27.067 -1553.529051 -1561.477708 -1569.181636 -1457.095978
27969    gdb_27970                 c1cnc(nc1C=O)O       3.85108    1.213070    0.922490   0.5293   68.82 -0.2671 -0.0935  0.1737  1149.0239  0.090989 -452.820321 -452.813284 -452.812340 -452.852160  25.931 -1436.047444 -1443.185986 -1450.296918 -1346.012453
27970    gdb_27971               c1c(nc(cn1)O)C=O       3.73061    1.220880    0.919850   2.8299   70.70 -0.2586 -0.0887  0.1699  1152.9151  0.090529 -452.811017 -452.803910 -452.802966 -452.842863  26.248 -1430.209100 -1437.303717 -1444.414649 -1340.178501
27971    gdb_27972                 c1cnc(nc1O)C=O       3.06452    1.389830    0.956180   3.3178   69.27 -0.2614 -0.0825  0.1789  1119.1610  0.090853 -452.817970 -452.810902 -452.809957 -452.849905  25.995 -1434.572170 -1441.691260 -1448.801564 -1344.597420
27972    gdb_27973               c1nc(nc(n1)O)C=O       4.09493    1.221420    0.940800   3.4421   63.61 -0.2722 -0.1001  0.1721  1118.7200  0.079226 -468.870199 -468.863224 -468.862280 -468.902210  24.909 -1318.742166 -1325.030434 -1331.548370 -1235.192481
27973    gdb_27974             CC1=CN(C=O)C(=N)N1       3.61768    1.214820    0.914610   6.7039   77.11 -0.1934 -0.0101  0.1833  1226.7413  0.123927 -434.115329 -434.106471 -434.105527 -434.149167  31.730 -1608.554061 -1617.215567 -1626.105487 -1499.664934
27974    gdb_27975             CC1=CN(C=O)C(=N)O1       3.71241    1.229650    0.929040   5.8335   73.07 -0.2164 -0.0212  0.1952  1197.9538  0.112029 -453.991683 -453.983480 -453.982535 -454.024651  29.792 -1543.236021 -1551.419994 -1559.716290 -1440.538526
27975    gdb_27976           Cc1cn(c(=O)[nH]1)C=O       3.66545    1.220360    0.920800   6.7214   71.58 -0.2145 -0.0221  0.1924  1204.6747  0.112478 -454.026676 -454.018299 -454.017355 -454.059756  30.212 -1565.194444 -1573.269229 -1581.566153 -1462.567229
27976    gdb_27977              Cc1cn(c(=O)o1)C=O       3.79563    1.233440    0.936340   6.4269   67.63 -0.2371 -0.0353  0.2018  1175.8914  0.100067 -473.898820 -473.890784 -473.889840 -473.931680  28.668 -1497.234591 -1504.634805 -1512.338733 -1401.206889
27977    gdb_27978             NC1=CN(C=O)C(=N)N1       2.70063    1.404890    0.926800   5.9461   73.80 -0.1896 -0.0107  0.1789  1179.9872  0.114218 -450.170788 -450.162619 -450.161674 -450.203386  30.802 -1494.750911 -1502.955591 -1511.251888 -1391.461047
27978    gdb_27979             NC1=CN(C=O)C(=N)O1       3.77321    1.242690    0.935960   6.7240   69.60 -0.2002 -0.0140  0.1862  1158.0114  0.101026 -470.037305 -470.029200 -470.028256 -470.070070  29.781 -1423.260065 -1430.616354 -1438.320281 -1326.812560
27979    gdb_27980           c1c([nH]c(=O)n1C=O)N       3.72272    1.230240    0.926690   7.4281   68.15 -0.2027 -0.0167  0.1859  1165.9292  0.101651 -470.070833 -470.062658 -470.061713 -470.103561  29.979 -1444.299187 -1451.611550 -1459.314850 -1347.828464
27980    gdb_27981              c1c(oc(=O)n1C=O)N       3.86345    1.246700    0.943550   7.1308   64.33 -0.2142 -0.0292  0.1851  1135.7204  0.089036 -489.944946 -489.936998 -489.936054 -489.977587  28.719 -1377.574900 -1384.141154 -1391.252086 -1287.787147
27981    gdb_27982             OC1=CN(C=O)C(=N)N1       2.70617    1.404410    0.927110   5.6157   68.96 -0.2010 -0.0174  0.1836  1157.2986  0.101208 -470.043957 -470.035876 -470.034931 -470.076576  29.955 -1427.434255 -1434.805604 -1442.508904 -1330.895133
27982    gdb_27983             OC1=CN(C=O)C(=N)O1       3.79210    1.243730    0.936560   5.0545   64.49 -0.2107 -0.0203  0.1905  1133.3203  0.088156 -489.913604 -489.905499 -489.904555 -489.946686  28.887 -1357.907513 -1364.375248 -1371.486180 -1268.396492
27983    gdb_27984           c1c([nH]c(=O)n1C=O)O       3.73051    1.229070    0.926450   6.0792   63.38 -0.2158 -0.0234  0.1925  1142.3924  0.088592 -489.944406 -489.936293 -489.935349 -489.977196  29.169 -1377.236045 -1383.698761 -1390.809693 -1287.541791
27984    gdb_27985              c1c(oc(=O)n1C=O)O       3.87973    1.247630    0.944050   5.1521   59.28 -0.2278 -0.0365  0.1913  1111.3781  0.076340 -509.821133 -509.813298 -509.812354 -509.853823  27.687 -1312.152067 -1317.900677 -1324.418613 -1229.132626
27985    gdb_27986                 Cc1cc(cn1C=O)N       2.46910    1.397050    0.898180   3.3880   81.88 -0.1927 -0.0249  0.1678  1252.6991  0.136709 -418.066743 -418.058099 -418.057155 -418.099757  32.459 -1726.670080 -1736.355054 -1745.837970 -1610.886512
27986    gdb_27987                 Cc1cc(cn1C=O)O       2.47925    1.397460    0.898720   4.3817   76.70 -0.2053 -0.0314  0.1739  1228.2959  0.124033 -437.942580 -437.934080 -437.933136 -437.975547  31.480 -1661.027618 -1669.914401 -1678.804321 -1551.952121
27987    gdb_27988               Cc1cc(n(c1)C=O)C       2.43160    1.386060    0.892610   2.8695   84.25 -0.2154 -0.0314  0.1840  1292.1669  0.147439 -402.020936 -402.012043 -402.011099 -402.054450  32.607 -1846.529946 -1856.947851 -1867.023763 -1724.682759
27988    gdb_27989               Cc1cn(c(n1)C)C=O       2.54450    1.391410    0.909690   1.3486   79.33 -0.2313 -0.0454  0.1860  1256.2601  0.135712 -418.082848 -418.074045 -418.073101 -418.116436  31.601 -1736.776112 -1746.361312 -1755.844228 -1621.352734
27989    gdb_27990               Cc1cc(n(c1)C=O)N       2.50260    1.386630    0.900130   3.8339   80.47 -0.2011 -0.0253  0.1758  1259.4577  0.136465 -418.066338 -418.057533 -418.056589 -418.099712  32.412 -1726.415938 -1735.999883 -1745.482799 -1610.858274
27990    gdb_27991               Cc1cn(c(n1)N)C=O       2.62612    1.394880    0.918200   2.3166   75.92 -0.2136 -0.0378  0.1759  1222.7125  0.125104 -434.133381 -434.124843 -434.123899 -434.166515  31.238 -1619.881853 -1628.744163 -1637.634083 -1510.550960
27991    gdb_27992               Cc1cc(n(c1)C=O)O       3.82206    1.201220    0.919170   2.7631   76.38 -0.2011 -0.0390  0.1620  1221.6852  0.124363 -437.951645 -437.943487 -437.942543 -437.984269  30.639 -1666.715987 -1675.817378 -1684.707298 -1557.425255
27992    gdb_27993               Cc1cn(c(n1)O)C=O       3.97658    1.231700    0.945910   3.8229   71.46 -0.2234 -0.0521  0.1712  1179.1041  0.113058 -454.016332 -454.008444 -454.007500 -454.048724  29.226 -1558.703491 -1567.085128 -1575.382052 -1455.644550
27993    gdb_27994                 Cc1nc(cn1C=O)N       2.59601    1.403330    0.916970   1.9056   77.25 -0.1997 -0.0393  0.1604  1215.6571  0.125083 -434.132008 -434.123489 -434.122545 -434.165047  31.413 -1619.020283 -1627.894515 -1636.784435 -1509.629777
27994    gdb_27995                 Cc1nc(cn1C=O)O       2.61041    1.405120    0.918680   2.9476   72.02 -0.2165 -0.0472  0.1693  1190.7353  0.112810 -454.010993 -454.002804 -454.001859 -454.043799  30.019 -1555.353220 -1563.545978 -1571.842274 -1452.554068
27995    gdb_27996               c1c(cn(c1N)C=O)O       2.55212    1.398760    0.906400   5.3257   72.92 -0.1941 -0.0248  0.1693  1195.6746  0.113015 -453.987939 -453.979493 -453.978548 -454.020813  31.358 -1540.886628 -1548.918115 -1557.214412 -1438.130146
27996    gdb_27997               c1c(cn(c1N)C=O)N       2.54049    1.398490    0.905810   4.4730   78.06 -0.1843 -0.0186  0.1657  1220.0961  0.125722 -434.112072 -434.103511 -434.102567 -434.144954  32.294 -1606.510264 -1615.358141 -1624.248061 -1497.021238
27997    gdb_27998               c1c(nc(n1C=O)N)N       2.68128    1.406780    0.925450   3.1278   73.80 -0.1892 -0.0303  0.1589  1182.4368  0.114425 -450.182582 -450.174297 -450.173353 -450.215221  31.128 -1502.151752 -1510.283641 -1518.580565 -1398.887616
27998    gdb_27999               c1c(cn(c1O)C=O)N       2.59692    1.396730    0.909290   4.4706   73.66 -0.1864 -0.0175  0.1689  1196.7364  0.113069 -453.990407 -453.981994 -453.981050 -454.023184  31.502 -1542.435320 -1550.487515 -1558.784439 -1439.617970
27999    gdb_28000               c1c(nc(n1C=O)O)N       4.07225    1.246920    0.955440   4.0020   69.51 -0.1985 -0.0442  0.1544  1135.5118  0.102298 -470.066670 -470.059018 -470.058074 -470.098588  29.102 -1441.686867 -1449.327417 -1457.031345 -1344.707861
28000    gdb_28001               c1c(nc(n1C=O)N)O       2.69656    1.408710    0.927230   3.9191   68.54 -0.2029 -0.0380  0.1649  1157.5610  0.102098 -470.061490 -470.053499 -470.052554 -470.093943  29.791 -1438.436371 -1445.864195 -1453.567495 -1341.793082
28001    gdb_28002               c1c(cn(c1O)C=O)O       2.60848    1.397070    0.909800   5.4388   68.55 -0.1964 -0.0237  0.1727  1172.4820  0.100309 -473.865983 -473.857660 -473.856716 -473.898787  30.599 -1476.629078 -1483.849197 -1491.553125 -1380.566236
28002    gdb_28003               c1c(nc(n1C=O)O)O       4.08974    1.249000    0.956800   2.2224   63.93 -0.2135 -0.0528  0.1607  1109.9880  0.090085 -489.945660 -489.938344 -489.937400 -489.977370  27.625 -1378.022942 -1384.985782 -1392.096714 -1287.650978
28003    gdb_28004                 Cc1cn(cc1C)C=O       3.42792    1.108150    0.846190   2.9112   84.65 -0.2210 -0.0288  0.1922  1345.7969  0.147173 -402.021316 -402.012326 -402.011382 -402.055008  32.771 -1846.768400 -1857.125436 -1867.201348 -1725.032909
28004    gdb_28005                 Cc1cn(cc1N)C=O       3.56009    1.110870    0.852050   3.5327   82.68 -0.1976 -0.0217  0.1759  1310.6638  0.136435 -418.067566 -418.058796 -418.057851 -418.100831  32.608 -1727.186520 -1736.792427 -1746.274716 -1611.560456
28005    gdb_28006                 Cc1cn(cc1O)C=O       3.58818    1.111990    0.853420   4.3920   77.71 -0.2112 -0.0280  0.1832  1288.9485  0.123660 -437.943525 -437.934826 -437.933882 -437.976911  31.673 -1661.620614 -1670.382522 -1679.272442 -1552.808044
28006    gdb_28007               c1c(c(cn1C=O)N)N       3.70134    1.113320    0.858330   3.8614   79.80 -0.1999 -0.0160  0.1840  1273.8890  0.125960 -434.113529 -434.105047 -434.104102 -434.146383  32.090 -1607.424544 -1616.321994 -1625.211287 -1497.917949
28007    gdb_28008               c1c(c(cn1C=O)O)N       3.72306    1.117090    0.860090   3.0477   75.16 -0.1984 -0.0197  0.1787  1250.7915  0.113089 -453.989756 -453.981364 -453.980420 -454.022492  31.506 -1542.026811 -1550.092185 -1558.389109 -1439.183734
28008    gdb_28009               c1c(c(cn1C=O)O)O       3.76587    1.118230    0.862210   2.3174   69.98 -0.2145 -0.0261  0.1884  1226.7988  0.100621 -473.866783 -473.858613 -473.857669 -473.899402  30.325 -1477.131086 -1484.447213 -1492.151141 -1380.952154
28009    gdb_28010                Cc1ccn(c1)C2CC2       5.20249    0.936770    0.852260   1.8261   88.19 -0.1960  0.0471  0.2431  1419.8167  0.171663 -366.033518 -366.024780 -366.023836 -366.068140  32.983 -1990.758497 -2003.051399 -2014.313303 -1856.491652
28010    gdb_28011                Cc1cn(cn1)C2CC2       4.81619    0.999210    0.872770   3.6358   82.61 -0.2115  0.0331  0.2446  1362.6969  0.160701 -382.098844 -382.090403 -382.089459 -382.132545  31.440 -1883.146979 -1894.737070 -1905.405978 -1754.679571
28011    gdb_28012                c1cn(cc1N)C2CC2       4.63650    1.002150    0.862750   1.8357   83.86 -0.1722  0.0483  0.2206  1354.4179  0.161028 -382.079854 -382.071368 -382.070423 -382.113224  32.720 -1871.230583 -1882.792436 -1893.460717 -1742.555470
28012    gdb_28013                c1c(ncn1C2CC2)N       4.98389    1.001750    0.876070   3.1831   79.33 -0.1816  0.0346  0.2162  1323.8106  0.150019 -398.146268 -398.138080 -398.137136 -398.179382  31.249 -1764.301794 -1775.161465 -1785.237377 -1641.843413
28013    gdb_28014                c1cn(cc1O)C2CC2       4.66983    1.003320    0.864210   1.7441   79.26 -0.1840  0.0434  0.2274  1326.8761  0.148464 -401.957811 -401.949532 -401.948587 -401.991004  31.763 -1806.918441 -1817.721636 -1827.796920 -1684.869823
28014    gdb_28015                c1c(ncn1C2CC2)O       5.04299    1.002390    0.877580   3.1811   74.75 -0.1964  0.0281  0.2245  1296.0859  0.137788 -418.027289 -418.019466 -418.018522 -418.060086  29.941 -1701.912340 -1712.112498 -1721.595414 -1585.992602
28015    gdb_28016              Cc1cc(c[nH]1)CC#C       3.77197    0.934280    0.800800   2.5492   85.55 -0.1973  0.0434  0.2407  1445.7749  0.146981 -364.822563 -364.813324 -364.812380 -364.857471  34.025 -1858.724956 -1868.926370 -1879.002282 -1738.008540
28016    gdb_28017                 Cc1cc(co1)CC#C       3.92700    0.935050    0.805390   0.5971   81.18 -0.2144  0.0203  0.2346  1421.8265  0.134573 -384.692660 -384.683765 -384.682821 -384.727078  32.515 -1789.480593 -1799.009317 -1808.492233 -1675.194261
28017    gdb_28018              Cc1cc(c[nH]1)CC#N       3.88634    0.920660    0.805120   5.5902   80.62 -0.2110  0.0282  0.2392  1418.8872  0.136882 -380.932503 -380.923684 -380.922739 -380.967148  31.796 -1779.109124 -1788.684912 -1798.167200 -1664.605047
28018    gdb_28019                 Cc1cc(co1)CC#N       4.02491    0.926240    0.806910   3.7409   76.32 -0.2284  0.0054  0.2338  1395.1373  0.124384 -400.801155 -400.792653 -400.791709 -400.835375  30.366 -1708.958011 -1717.844166 -1726.734086 -1600.924806
28019    gdb_28020              Cc1[nH]cc(n1)CC#C       5.87405    0.878400    0.771400   3.2868   80.92 -0.2123  0.0337  0.2460  1446.3337  0.135447 -380.888442 -380.879392 -380.878448 -380.923148  32.761 -1751.460450 -1760.891283 -1770.374199 -1636.994651
28020    gdb_28021                 Cc1nc(co1)CC#C       6.02386    0.884280    0.778470   0.9807   76.61 -0.2331  0.0085  0.2417  1421.1213  0.123035 -400.759179 -400.750439 -400.749495 -400.793365  31.364 -1682.617693 -1691.354501 -1700.244421 -1574.563153
28021    gdb_28022              Cc1[nH]cc(n1)CC#N       5.91104    0.882150    0.774950   4.7641   75.86 -0.2272  0.0204  0.2476  1411.3363  0.125285 -396.997751 -396.989095 -396.988151 -397.032344  30.553 -1671.448660 -1680.237551 -1689.127471 -1563.289326
28022    gdb_28023                 Cc1nc(co1)CC#N       6.07789    0.886210    0.780890   3.5557   71.67 -0.2486 -0.0053  0.2433  1388.2758  0.112767 -416.866919 -416.858545 -416.857600 -416.901018  29.240 -1601.621341 -1609.698637 -1617.994933 -1499.889582
28023    gdb_28024              C#CCc1cc([nH]c1)N       3.84856    0.935900    0.804330   2.0646   81.42 -0.1859  0.0494  0.2352  1408.4475  0.136127 -380.867092 -380.858008 -380.857064 -380.901641  33.753 -1738.063133 -1747.472630 -1756.955547 -1623.498815
28024    gdb_28025                 C#CCc1cc(oc1)N       4.04067    0.937600    0.810220   1.3827   77.66 -0.1872  0.0339  0.2211  1382.1136  0.123621 -400.739244 -400.730494 -400.729550 -400.773253  32.526 -1670.108301 -1678.838834 -1687.728754 -1561.942692
28025    gdb_28026              c1c(c[nH]c1N)CC#N       3.94659    0.926660    0.808940   4.7782   76.62 -0.1972  0.0336  0.2309  1379.3038  0.126006 -396.977243 -396.968586 -396.967641 -397.011471  31.562 -1658.579706 -1667.367969 -1676.257262 -1550.191331
28026    gdb_28027                 c1c(coc1N)CC#N       4.12861    0.931720    0.812680   3.4388   72.90 -0.1996  0.0178  0.2173  1353.3730  0.113432 -416.848208 -416.839862 -416.838918 -416.881983  30.390 -1589.880020 -1597.974886 -1606.271810 -1487.944948
28027    gdb_28028                 C#CCc1coc(n1)N       6.12538    0.893060    0.783700   1.8799   72.92 -0.2078  0.0299  0.2377  1376.9026  0.112460 -416.810587 -416.802197 -416.801253 -416.843936  31.194 -1566.272504 -1574.339760 -1582.636684 -1464.070113
28028    gdb_28029               c1c(nc(o1)N)CC#N       6.17957    0.895550    0.786480   4.6275   68.09 -0.2211  0.0160  0.2371  1343.5846  0.102185 -432.918753 -432.910734 -432.909789 -432.951981  29.098 -1485.543471 -1492.954353 -1500.657653 -1389.642526
28029    gdb_28030              C#CCc1cc([nH]c1)O       3.90065    0.939080    0.803860   1.5596   76.87 -0.1855  0.0519  0.2373  1380.0604  0.123499 -400.745771 -400.736919 -400.735975 -400.779879  33.054 -1674.204052 -1682.870579 -1691.760499 -1566.100567
28030    gdb_28031              c1c(c[nH]c1O)CC#N       3.99600    0.930200    0.807580   4.6288   72.06 -0.1990  0.0337  0.2327  1351.5176  0.113403 -416.855615 -416.847198 -416.846254 -416.889465  30.803 -1594.527979 -1602.578292 -1610.875216 -1492.639971
28031    gdb_28032              C#CCc1c[nH]c(n1)O       6.02940    0.886580    0.776580   1.9801   72.21 -0.2040  0.0505  0.2545  1375.0871  0.112620 -416.818484 -416.810121 -416.809177 -416.851844  31.254 -1571.227943 -1579.312141 -1587.609065 -1469.032454
28032    gdb_28033            c1c(nc([nH]1)O)CC#N       6.06966    0.890460    0.780250   4.0532   67.33 -0.2185  0.0354  0.2540  1340.3322  0.102445 -432.927481 -432.919517 -432.918572 -432.960719  29.036 -1491.020370 -1498.465764 -1506.169065 -1395.125699
28033    gdb_28034                 Cc1ccn(c1)CC#C       3.89544    0.935100    0.860560   1.4082   85.55 -0.2007  0.0295  0.2303  1402.7407  0.146858 -364.811083 -364.801955 -364.801011 -364.846131  33.393 -1851.521153 -1861.792220 -1871.868132 -1730.892588
28034    gdb_28035                 Cc1cn(cn1)CC#C       3.96618    0.968950    0.845470   3.2495   81.05 -0.2165  0.0212  0.2377  1375.3707  0.135694 -380.873330 -380.864460 -380.863515 -380.908051  31.988 -1741.977534 -1751.521319 -1761.003607 -1627.521148
28035    gdb_28036                 Cc1ccn(c1)CC#N       3.94971    0.935630    0.860710   3.2522   80.76 -0.2154  0.0095  0.2249  1374.1565  0.136540 -380.916617 -380.907871 -380.906927 -380.951292  31.361 -1769.140516 -1778.762112 -1788.245028 -1654.655264
28036    gdb_28037                 Cc1cn(cn1)CC#N       4.07084    0.957210    0.850610   3.1615   76.35 -0.2314 -0.0001  0.2312  1348.7785  0.125243 -396.977527 -396.969006 -396.968062 -397.012040  30.032 -1658.757918 -1667.631523 -1676.521443 -1550.548384
28037    gdb_28038                 C#CCn1ccc(c1)N       3.88313    0.952130    0.863740   1.3568   82.12 -0.1765  0.0318  0.2083  1359.6941  0.136007 -380.854668 -380.845731 -380.844786 -380.889180  33.322 -1730.266961 -1739.768703 -1749.250991 -1615.679425
28038    gdb_28039                 C#CCn1cc(nc1)N       4.10135    0.968550    0.850570   2.8233   77.74 -0.1859  0.0229  0.2088  1337.2242  0.125019 -396.920920 -396.912315 -396.911371 -396.954947  31.810 -1623.236516 -1632.057410 -1640.947330 -1514.722012
28039    gdb_28040                 c1cn(cc1N)CC#N       3.92926    0.953680    0.868980   2.2604   77.48 -0.1895  0.0123  0.2018  1327.8077  0.125697 -396.960719 -396.952182 -396.951238 -396.994777  31.297 -1648.210747 -1657.074311 -1665.964231 -1539.715696
28040    gdb_28041                 c1c(ncn1CC#N)N       4.18012    0.962640    0.856050   1.9088   73.19 -0.1989  0.0024  0.2012  1308.0511  0.114576 -413.025627 -413.017383 -413.016439 -413.059406  29.868 -1540.336930 -1548.495174 -1556.792098 -1438.044178
28041    gdb_28042                 C#CCn1ccc(c1)O       3.92509    0.951510    0.862920   1.5104   77.61 -0.1887  0.0284  0.2171  1335.2364  0.123400 -400.732351 -400.723610 -400.722666 -400.766756  32.370 -1665.782881 -1674.519062 -1683.408982 -1557.865766
28042    gdb_28043                 C#CCn1cc(nc1)O       4.15862    0.968710    0.852300   2.7808   73.27 -0.2012  0.0183  0.2195  1310.8978  0.112764 -416.801670 -416.793419 -416.792474 -416.835425  30.497 -1560.677006 -1568.831486 -1577.127782 -1458.729384
28043    gdb_28044                 c1cn(cc1O)CC#N       4.01503    0.946100    0.867150   3.6027   72.94 -0.2030  0.0083  0.2114  1306.3078  0.113100 -416.837759 -416.829418 -416.828474 -416.871683  30.313 -1583.323179 -1591.421182 -1599.718106 -1481.481606
28044    gdb_28045                 c1c(ncn1CC#N)O       4.26353    0.958020    0.857200   3.3385   68.66 -0.2158 -0.0028  0.2130  1283.9938  0.102315 -432.905609 -432.897709 -432.896765 -432.939153  28.530 -1477.295493 -1484.781048 -1492.484976 -1381.592840
28045    gdb_28046              Cc1cc(c[nH]1)CC=O       4.81948    0.806420    0.752680   4.1244   82.07 -0.2025 -0.0088  0.1937  1523.2495  0.146998 -402.003384 -401.994152 -401.993208 -402.039166  32.713 -1835.515908 -1845.721087 -1855.796999 -1715.091911
28046    gdb_28047                 Cc1cc(co1)CC=O       4.79734    0.806140    0.752500   2.9640   77.33 -0.2190 -0.0204  0.1985  1507.9226  0.134393 -421.872394 -421.863435 -421.862491 -421.907792  31.367 -1765.589443 -1775.077379 -1784.560295 -1651.662046
28047    gdb_28048                 Cc1cc(co1)NC=N       5.51853    0.924260    0.795580   3.1918   80.20 -0.1916  0.0193  0.2109  1409.0017  0.136716 -418.043914 -418.035271 -418.034326 -418.077450  31.797 -1712.344677 -1722.030278 -1731.512567 -1596.888668
28048    gdb_28049              Cc1cc(c[nH]1)NC=O       5.47895    0.912730    0.786220   3.3965   80.00 -0.1889  0.0210  0.2098  1412.3255  0.137042 -418.077166 -418.068442 -418.067497 -418.110979  31.913 -1733.210606 -1742.845379 -1752.327668 -1617.928418
28049    gdb_28050                 Cc1cc(co1)NC=O       5.58319    0.926840    0.798830   4.0686   75.31 -0.2061  0.0039  0.2100  1379.4347  0.124477 -437.946038 -437.937633 -437.936689 -437.979497  30.494 -1663.197544 -1672.143940 -1681.033860 -1554.430782
28050    gdb_28051               CC1=CC(OC=N)=CN1       6.25846    0.812290    0.738880   5.1381   80.28 -0.2045  0.0251  0.2296  1513.5299  0.136061 -418.040503 -418.031593 -418.030649 -418.074991  31.996 -1710.204243 -1719.722300 -1729.205216 -1595.345624
28051    gdb_28052               CC1=CC(OC=N)=CO1       6.68520    0.814500    0.741070   2.9664   76.19 -0.2201  0.0061  0.2262  1490.5675  0.123620 -437.908960 -437.900422 -437.899478 -437.942952  30.482 -1639.930766 -1648.793703 -1657.683623 -1531.498465
28052    gdb_28053              Cc1cc(c[nH]1)OC=O       5.04161    0.849430    0.751910   5.8769   74.39 -0.2130  0.0069  0.2199  1460.7949  0.123753 -437.944043 -437.935256 -437.934312 -437.979037  30.940 -1661.945664 -1670.652351 -1679.542271 -1554.142128
28053    gdb_28054                 Cc1cc(co1)OC=O       6.42169    0.811440    0.743930   3.8626   70.83 -0.2313 -0.0047  0.2267  1461.5824  0.111327 -457.811766 -457.803403 -457.802459 -457.845606  29.472 -1591.211594 -1599.295793 -1607.592717 -1489.421477
28054    gdb_28055              Cc1[nH]cc(n1)CC=O       4.32981    0.863240    0.783070   5.1380   77.09 -0.2161 -0.0109  0.2052  1455.9574  0.135542 -418.067972 -418.058947 -418.058003 -418.103494  31.497 -1727.441288 -1736.887181 -1746.370097 -1613.231513
28055    gdb_28056                 Cc1nc(co1)CC=O       4.49789    0.860080    0.780070   3.1435   72.69 -0.2342 -0.0222  0.2120  1440.8099  0.123007 -437.938041 -437.929286 -437.928342 -437.973109  30.199 -1658.179355 -1666.906122 -1675.796042 -1550.422254
28056    gdb_28057              Cc1[nH]cc(n1)NC=N       5.46270    0.949660    0.813120   1.1777   80.52 -0.1846  0.0290  0.2137  1383.0252  0.137938 -414.243262 -414.234533 -414.233589 -414.277371  31.763 -1676.562231 -1686.193239 -1695.676155 -1561.105595
28057    gdb_28058                 Cc1nc(co1)NC=N       5.58930    0.961840    0.824830   1.5673   75.75 -0.2027  0.0087  0.2114  1352.0297  0.125434 -434.113828 -434.105413 -434.104469 -434.147317  30.426 -1607.612170 -1616.551663 -1625.441583 -1498.504042
28058    gdb_28059              Cc1[nH]cc(n1)NC=O       5.52405    0.951730    0.815990   3.0490   75.49 -0.2005  0.0138  0.2142  1353.9553  0.125706 -434.145608 -434.137114 -434.136170 -434.179585  30.462 -1627.554406 -1636.444326 -1645.334246 -1518.752503
28059    gdb_28060                 Cc1nc(co1)NC=O       5.65663    0.963620    0.827600   2.6160   70.85 -0.2196 -0.0057  0.2139  1323.8020  0.113128 -454.014983 -454.006780 -454.005836 -454.048410  29.171 -1557.856981 -1566.040953 -1574.337877 -1455.447512
28060    gdb_28061               CC1=NC(OC=N)=CN1       4.58710    0.938920    0.783200   5.3342   76.63 -0.2068  0.0196  0.2264  1408.1423  0.124716 -434.109205 -434.100356 -434.099412 -434.145296  30.677 -1604.711195 -1613.378350 -1622.268270 -1497.235846
28061    gdb_28062               CC1=NC(OC=N)=CO1       4.84487    0.932740    0.785980   3.4856   72.44 -0.2259 -0.0046  0.2213  1388.3637  0.112228 -453.977791 -453.969292 -453.968348 -454.012624  29.325 -1534.518666 -1542.516896 -1550.813820 -1432.991475
28062    gdb_28063              Cc1[nH]cc(n1)OC=O       4.61513    0.930460    0.784170   6.7414   70.87 -0.2218  0.0067  0.2285  1382.2491  0.112487 -454.011212 -454.002660 -454.001715 -454.045863  29.643 -1555.490645 -1563.455616 -1571.751913 -1453.849247
28063    gdb_28064                 Cc1nc(co1)OC=O       4.87427    0.924560    0.784910   4.4380   66.93 -0.2410 -0.0123  0.2287  1364.0402  0.099880 -473.879105 -473.870818 -473.869874 -473.913331  28.353 -1484.863252 -1492.105960 -1499.809888 -1389.692727
28064    gdb_28065              c1c(c[nH]c1N)CC=O       4.91419    0.807680    0.754010   4.4912   78.19 -0.1916 -0.0079  0.1838  1485.1676  0.136097 -418.047763 -418.038665 -418.037721 -418.083306  32.473 -1714.759959 -1724.160044 -1733.642960 -1600.563361
28065    gdb_28066                 c1c(coc1N)CC=O       4.89619    0.810770    0.755710   4.2637   73.97 -0.1930 -0.0171  0.1759  1465.7108  0.123439 -437.919072 -437.910268 -437.909324 -437.954041  31.398 -1646.276137 -1654.972156 -1663.862076 -1538.456913
28066    gdb_28067                 c1c(coc1N)NC=N       5.60562    0.931430    0.799450   3.3851   76.38 -0.1746  0.0251  0.1997  1366.2127  0.125768 -434.090414 -434.081902 -434.080957 -434.123577  31.830 -1592.919674 -1601.798299 -1610.687591 -1483.606979
28067    gdb_28068              c1c(c[nH]c1N)NC=O       5.56300    0.915850    0.788590   4.1180   75.84 -0.1809  0.0221  0.2030  1373.2269  0.126143 -434.121328 -434.112747 -434.111803 -434.154790  31.686 -1612.318487 -1621.153814 -1630.043734 -1503.193417
28068    gdb_28069                 c1c(coc1N)NC=O       5.67162    0.934210    0.802810   4.5733   71.57 -0.1853  0.0091  0.1944  1336.5728  0.113519 -453.992739 -453.984474 -453.983529 -454.025794  30.542 -1543.898671 -1552.043738 -1560.340034 -1441.255769
28069    gdb_28070               NC1=CC(OC=N)=CN1       6.41710    0.814670    0.740650   4.5927   76.24 -0.1936  0.0256  0.2192  1473.6800  0.125193 -434.085305 -434.076559 -434.075615 -434.119362  31.764 -1589.713730 -1598.445518 -1607.335438 -1480.962028
28070    gdb_28071               NC1=CC(OC=N)=CO1       6.84739    0.821120    0.745200   3.2865   72.70 -0.1955  0.0125  0.2080  1445.4354  0.112693 -453.956222 -453.947846 -453.946902 -453.989738  30.528 -1520.983925 -1529.059338 -1537.356262 -1418.630304
28071    gdb_28072              c1c(c[nH]c1N)OC=O       6.16193    0.813580    0.743460   5.6942   70.82 -0.2016  0.0097  0.2114  1443.6882  0.112937 -453.989050 -453.980497 -453.979552 -454.022941  30.725 -1541.583790 -1549.548134 -1557.844431 -1439.465485
28072    gdb_28073                 c1c(coc1N)OC=O       6.57809    0.817900    0.748300   4.7443   67.46 -0.2037 -0.0011  0.2026  1416.6338  0.100358 -473.859152 -473.850940 -473.849996 -473.892559  29.542 -1472.342564 -1479.632337 -1487.336265 -1376.658110
28073    gdb_28074               c1c(nc(o1)N)CC=O       4.59867    0.867670    0.785290   4.3500   69.11 -0.2131 -0.0184  0.1948  1397.5782  0.112425 -453.989705 -453.981294 -453.980350 -454.023949  30.047 -1541.994808 -1550.048259 -1558.345183 -1440.098014
28074    gdb_28075               c1c(nc(o1)N)NC=N       5.67373    0.972050    0.830490   2.0619   71.84 -0.1884  0.0182  0.2067  1308.2366  0.114874 -450.165133 -450.157064 -450.156120 -450.197797  30.267 -1491.202347 -1499.469779 -1507.766703 -1387.953899
28075    gdb_28076            c1c(nc([nH]1)N)NC=O       5.60358    0.959320    0.820350   3.6930   71.57 -0.1873  0.0163  0.2036  1312.2113  0.115066 -450.194011 -450.185837 -450.184893 -450.226872  30.290 -1509.323552 -1517.525095 -1525.822019 -1406.198723
28076    gdb_28077               c1c(nc(o1)N)NC=O       5.74170    0.974270    0.833520   3.5406   67.01 -0.2015  0.0022  0.2037  1279.7076  0.102551 -470.066554 -470.058697 -470.057753 -470.099145  29.039 -1441.614076 -1449.125986 -1456.829914 -1345.057384
28077    gdb_28078               NC1=NC(OC=N)=CN1       4.69698    0.946150    0.788770   5.6602   72.99 -0.1930  0.0265  0.2195  1366.6523  0.114097 -450.157793 -450.149291 -450.148347 -450.192220  30.547 -1486.596431 -1494.592151 -1502.889075 -1384.454281
28078    gdb_28079               NC1=NC(OC=N)=CO1       4.99433    0.941410    0.793030   4.5421   68.88 -0.2074  0.0154  0.2228  1344.4444  0.101720 -470.029802 -470.021703 -470.020759 -470.063337  29.206 -1418.551865 -1425.911919 -1433.615847 -1322.587542
28079    gdb_28080            c1c(nc([nH]1)N)OC=O       4.72454    0.938160    0.788820   6.8774   67.29 -0.2041  0.0084  0.2126  1341.2224  0.101807 -470.059983 -470.051730 -470.050786 -470.093515  29.542 -1437.490715 -1444.754131 -1452.458059 -1341.524508
28080    gdb_28081               c1c(nc(o1)N)OC=O       5.02716    0.933570    0.790080   5.3450   63.57 -0.2180 -0.0039  0.2141  1321.2292  0.089318 -489.931434 -489.923487 -489.922543 -489.964916  28.260 -1369.095999 -1375.662880 -1382.773812 -1279.835981
28081    gdb_28082              c1c(c[nH]c1O)CC=O       4.89446    0.809570    0.755750   3.8038   73.42 -0.1915 -0.0098  0.1817  1454.1690  0.123455 -437.926256 -437.917394 -437.916450 -437.961303  31.779 -1650.784161 -1659.443785 -1668.333705 -1543.013883
28082    gdb_28083       [O-]C1=CC(NC=[NH2+])=CO1       6.55703    0.795700    0.726860  14.1116   98.54 -0.1330 -0.0621  0.0709  1468.7378  0.111449 -453.928727 -453.920177 -453.919233 -453.961917  32.178 -1503.730565 -1511.696791 -1519.993715 -1401.172376
28083    gdb_28084              c1c(c[nH]c1O)NC=O       5.61434    0.917760    0.788820   3.9975   71.02 -0.1811  0.0203  0.2014  1342.9227  0.113461 -453.999615 -453.991228 -453.990284 -454.032723  31.042 -1548.213423 -1556.281933 -1564.578857 -1445.603778
28084    gdb_28085               OC1=CC(OC=N)=CN1       6.51886    0.815510    0.740460   4.1629   71.55 -0.1941  0.0236  0.2177  1443.3263  0.112539 -453.963667 -453.955131 -453.954187 -453.997372  31.064 -1525.655729 -1533.630741 -1541.927665 -1423.420708
28085    gdb_28086              c1c(c[nH]c1O)OC=O       6.24483    0.814510    0.743890   5.0458   66.22 -0.2033  0.0077  0.2110  1413.1237  0.100303 -473.867279 -473.858949 -473.858005 -473.900820  29.987 -1477.442330 -1484.658056 -1492.361984 -1381.841961
28086    gdb_28087            c1c(nc([nH]1)O)CC=O       4.48461    0.867100    0.785520   4.0353   68.62 -0.2096 -0.0134  0.1962  1390.0848  0.112656 -453.997882 -453.989522 -453.988578 -454.032179  30.005 -1547.125950 -1555.211403 -1563.508327 -1445.262414
28087    gdb_28088            c1c(nc([nH]1)O)NC=N       5.59526    0.958960    0.818650   0.9442   71.50 -0.1810  0.0280  0.2091  1312.2574  0.115032 -450.172602 -450.164538 -450.163594 -450.205257  30.371 -1495.889212 -1504.159781 -1512.456705 -1392.635116
28088    gdb_28089            c1c(nc([nH]1)O)NC=O       5.65986    0.961190    0.821660   2.7319   66.66 -0.1954  0.0120  0.2074  1283.2903  0.102799 -470.074764 -470.066941 -470.065997 -470.107320  29.051 -1446.765925 -1454.299171 -1462.003099 -1350.187270
28089    gdb_28090               OC1=NC(OC=N)=CN1       4.79145    0.944040    0.788650   4.2990   68.24 -0.2017  0.0214  0.2231  1341.4480  0.101830 -470.038332 -470.030183 -470.029238 -470.072612  29.265 -1423.904517 -1431.233195 -1438.936495 -1328.407688
28090    gdb_28091            c1c(nc([nH]1)O)OC=O       4.82372    0.935280    0.789500   5.4813   62.53 -0.2150  0.0029  0.2179  1315.6548  0.089571 -489.940341 -489.932466 -489.931521 -489.973547  28.205 -1374.685221 -1381.297284 -1388.407588 -1285.252011
28091    gdb_28092                 Cc1ccn(c1)CC=O       4.26878    0.855980    0.767130   1.3490   81.35 -0.2102 -0.0375  0.1726  1489.9073  0.146464 -401.992348 -401.983168 -401.982224 -402.028076  32.416 -1828.590719 -1838.828528 -1848.904440 -1708.132836
28092    gdb_28093                 Cc1cn(cn1)CC=O       4.50466    0.860500    0.769090   1.1421   76.73 -0.2253 -0.0466  0.1788  1462.3655  0.135286 -418.053802 -418.044891 -418.043947 -418.088976  31.045 -1718.549486 -1728.066915 -1737.549831 -1604.121337
28093    gdb_28094                 c1cn(cc1N)CC=O       4.27165    0.869390    0.774390   1.3586   78.18 -0.1845 -0.0349  0.1496  1441.8195  0.135655 -418.036119 -418.027169 -418.026225 -418.071094  32.331 -1707.453244 -1716.946200 -1726.429116 -1592.900221
28094    gdb_28095                 c1c(ncn1CC=O)N       4.62768    0.865870    0.774290   0.5060   73.70 -0.1939 -0.0438  0.1502  1418.8740  0.124605 -434.101625 -434.092992 -434.092048 -434.136107  30.883 -1599.954677 -1608.757373 -1617.647293 -1491.469666
28095    gdb_28096                 c1cn(cc1O)CC=O       4.42265    0.857530    0.769690   2.4750   73.54 -0.1976 -0.0374  0.1602  1423.8490  0.123008 -437.913685 -437.904895 -437.903951 -437.948847  31.380 -1642.895746 -1651.600550 -1660.490470 -1535.197631
28096    gdb_28097                 c1c(ncn1CC=O)O       4.74699    0.860480    0.772670   1.4740   69.08 -0.2101 -0.0470  0.1631  1396.0479  0.112361 -453.982150 -453.973861 -453.972917 -454.016426  29.541 -1537.253978 -1545.383985 -1553.680909 -1435.377264
28097    gdb_28098            CC1=Cc2c(cc[nH]2)C1       4.88908    1.197100    0.973160   1.3456   89.38 -0.1699  0.0065  0.1763  1205.6753  0.149914 -364.864081 -364.856414 -364.855469 -364.895856  30.398 -1884.777875 -1895.965733 -1906.041017 -1762.095473
28098    gdb_28099               CC1=Cc2c(cco2)C1       4.94865    1.209890    0.983980   1.2992   84.74 -0.1850 -0.0094  0.1756  1180.1454  0.137383 -384.730787 -384.723387 -384.722443 -384.762451  28.951 -1813.405629 -1823.872479 -1833.355395 -1697.391137
28099    gdb_28100            CC1=Cc2c(nc[nH]2)C1       4.99156    1.218560    0.991410   3.1077   84.17 -0.1838 -0.0034  0.1804  1170.1229  0.138527 -380.920776 -380.913340 -380.912396 -380.952422  29.051 -1771.750326 -1782.193958 -1791.676874 -1655.364349
28100    gdb_28101               CC1=Cc2c(nco2)C1       5.05125    1.229960    1.001330   2.0068   79.72 -0.2002 -0.0208  0.1794  1145.8475  0.125916 -400.787759 -400.780539 -400.779595 -400.819333  27.748 -1700.551900 -1710.242522 -1719.132442 -1590.858307
28101    gdb_28102            Cc1cc2c([nH]1)C=CC2       4.89640    1.210050    0.982050   1.5589   89.85 -0.1693  0.0053  0.1746  1202.1500  0.149747 -364.864234 -364.856479 -364.855535 -364.896255  30.421 -1884.873884 -1896.006521 -1906.082433 -1762.345849
28102    gdb_28103          Cc1cc2c([nH]1)cc[nH]2       5.10206    1.241370    1.004680   0.3435   84.67 -0.1646  0.0381  0.2027  1157.9714  0.138716 -380.927121 -380.919255 -380.918310 -380.959130  30.571 -1775.731871 -1785.905674 -1795.387963 -1659.573680
28103    gdb_28104             Cc1cc2c([nH]1)cco2       5.17083    1.253950    1.015600   2.5492   80.32 -0.1791  0.0195  0.1985  1132.8968  0.126510 -400.794236 -400.786790 -400.785846 -400.826035  28.758 -1704.616276 -1714.165080 -1723.055000 -1595.063872
28104    gdb_28105          Cc1cc2c([nH]1)nc[nH]2       5.20665    1.268600    1.026580   2.0004   79.98 -0.1783  0.0250  0.2034  1120.8786  0.127687 -396.986866 -396.979371 -396.978427 -397.018607  28.896 -1664.618225 -1674.135654 -1683.025574 -1554.669235
28105    gdb_28106             Cc1cc2c([nH]1)nco2       5.27815    1.279220    1.036320   2.1593   75.73 -0.1937  0.0032  0.1969  1097.3357  0.115241 -416.853519 -416.846317 -416.845373 -416.885164  27.358 -1593.212721 -1602.025457 -1610.322381 -1489.941054
28106    gdb_28107               Cc1cc2c(o1)C=CC2       4.94387    1.240300    1.003850   0.7771   85.34 -0.1837 -0.0095  0.1741  1168.7944  0.137266 -384.733474 -384.726036 -384.725092 -384.765240  28.963 -1815.091745 -1825.534750 -1835.017666 -1699.141260
28107    gdb_28108             Cc1cc2c(o1)cc[nH]2       5.15776    1.272080    1.026920   2.1580   80.49 -0.1782  0.0213  0.1995  1125.1210  0.126598 -400.796823 -400.789441 -400.788497 -400.828442  28.729 -1706.239642 -1715.828607 -1724.718527 -1596.574286
28108    gdb_28109                Cc1cc2c(o1)cco2       5.22865    1.283640    1.037270   0.6168   76.24 -0.1937  0.0024  0.1961  1101.0509  0.114198 -420.661819 -420.654792 -420.653847 -420.693258  27.074 -1633.794355 -1642.717533 -1651.013830 -1530.753612
28109    gdb_28110             Cc1cc2c(o1)nc[nH]2       5.26751    1.302390    1.051030   3.9603   75.81 -0.1930  0.0082  0.2012  1087.6982  0.115428 -416.855080 -416.847998 -416.847053 -416.886512  27.164 -1594.192262 -1603.080300 -1611.376596 -1490.786936
28110    gdb_28111                Cc1cc2c(o1)nco2       5.33996    1.312150    1.060270   2.2506   71.68 -0.2096 -0.0138  0.1958  1065.0252  0.102837 -436.719522 -436.712699 -436.711754 -436.750849  25.752 -1521.399336 -1529.561345 -1537.264646 -1424.665686
28111    gdb_28112            Cc1[nH]c2c(n1)CC=C2       4.99452    1.250100    1.012390   2.9545   84.48 -0.1832 -0.0038  0.1795  1158.4997  0.138237 -380.923416 -380.915842 -380.914898 -380.955491  29.206 -1773.406950 -1783.763986 -1793.246902 -1657.290175
28112    gdb_28113            Cc1[nH]c2cc[nH]c2n1       5.20576    1.287010    1.038580   1.5834   79.96 -0.1783  0.0261  0.2044  1113.3529  0.127513 -396.989353 -396.981785 -396.980841 -397.021385  29.027 -1666.178840 -1675.650460 -1684.540380 -1556.412455
28113    gdb_28114               Cc1[nH]c2ccoc2n1       5.28113    1.301850    1.051240   4.0337   75.55 -0.1940  0.0076  0.2016  1088.1774  0.115187 -416.854980 -416.847768 -416.846824 -416.886879  27.322 -1594.129511 -1602.935972 -1611.232896 -1491.017232
28114    gdb_28115          Cc1[nH]c2c(n1)[nH]cn2       5.32282    1.311850    1.059420   0.5919   75.13 -0.1931  0.0131  0.2062  1078.3641  0.116343 -413.046136 -413.038898 -413.037954 -413.077903  27.438 -1553.206512 -1561.996030 -1570.292954 -1449.651212
28115    gdb_28116             Cc1[nH]c2c(n1)ocn2       5.40030    1.324810    1.070940   2.7905   70.85 -0.2102 -0.0086  0.2017  1054.6258  0.103797 -432.911158 -432.904173 -432.903229 -432.942897  25.988 -1480.777540 -1488.837266 -1496.541194 -1383.942234
28116    gdb_28117               Cc1nc2c(o1)C=CC2       5.05154    1.277590    1.032730   1.0270   80.11 -0.1990 -0.0197  0.1793  1127.7140  0.125681 -400.792714 -400.785415 -400.784471 -400.824499  27.883 -1703.661207 -1713.302255 -1722.192175 -1594.100018
28117    gdb_28118             Cc1nc2c(o1)cc[nH]2       5.27380    1.314600    1.059220   1.0001   75.84 -0.1930  0.0068  0.1998  1083.1674  0.115157 -416.858403 -416.851195 -416.850251 -416.890060  27.470 -1596.277474 -1605.086446 -1613.383370 -1493.013338
28118    gdb_28119                Cc1nc2c(o1)cco2       5.35081    1.328820    1.071570   1.8719   71.57 -0.2099 -0.0118  0.1981  1058.7201  0.102698 -436.721826 -436.714937 -436.713993 -436.753360  25.874 -1522.845116 -1530.965710 -1538.669638 -1426.241361
28119    gdb_28120             Cc1nc2c(o1)nc[nH]2       5.39325    1.343180    1.082610   2.3224   71.02 -0.2094 -0.0061  0.2032  1047.4933  0.103893 -432.913562 -432.906649 -432.905705 -432.945006  25.955 -1482.286072 -1490.390978 -1498.094906 -1385.265651
28120    gdb_28121                Cc1nc2c(o1)nco2       5.47140    1.355430    1.093710   0.9138   66.89 -0.2278 -0.0278  0.2001  1024.5083  0.091213 -452.776193 -452.769502 -452.768558 -452.807611  24.610 -1408.356727 -1415.712387 -1422.823319 -1318.057554
28121    gdb_28122            c1c2c([nH]c1N)C=CC2       4.95714    1.217740    0.987590   1.4045   85.32 -0.1642  0.0083  0.1725  1165.4324  0.138845 -380.908807 -380.901146 -380.900202 -380.940766  30.114 -1764.239671 -1774.542114 -1784.025030 -1648.050105
28122    gdb_28123          c1c[nH]c2c1[nH]c(c2)N       5.16570    1.251580    1.010950   1.3773   80.39 -0.1557  0.0445  0.2001  1120.4242  0.127943 -396.971670 -396.963994 -396.963050 -397.003341  30.243 -1655.082598 -1664.486448 -1673.376368 -1545.089683
28123    gdb_28124             c1coc2c1[nH]c(c2)N       5.23763    1.264330    1.022130   2.3962   76.22 -0.1699  0.0251  0.1951  1095.5213  0.115687 -416.839039 -416.831763 -416.830819 -416.870500  28.471 -1584.126390 -1592.892691 -1601.189615 -1480.739262
28124    gdb_28125          c1c2c([nH]c1N)nc[nH]2       5.27385    1.279720    1.033180   2.9758   75.96 -0.1670  0.0319  0.1990  1083.5023  0.116794 -413.031396 -413.024040 -413.023096 -413.062845  28.680 -1543.957029 -1552.672502 -1560.969426 -1440.202181
28125    gdb_28126             c1c2c([nH]c1N)nco2       5.34749    1.290760    1.043290   2.7957   71.94 -0.1820  0.0091  0.1910  1059.9729  0.104298 -432.898330 -432.891251 -432.890306 -432.929696  27.173 -1472.727855 -1480.728595 -1488.431895 -1375.658488
28126    gdb_28127               c1c2c(oc1N)C=CC2       5.00661    1.254940    1.010960   1.7541   82.16 -0.1641 -0.0002  0.1638  1129.2452  0.126272 -400.779170 -400.771822 -400.770877 -400.810703  28.956 -1695.162225 -1704.772526 -1713.661818 -1585.442904
28127    gdb_28128             c1c[nH]c2c1oc(c2)N       5.22360    1.288020    1.034570   2.3598   76.56 -0.1593  0.0379  0.1972  1085.7431  0.115618 -416.842757 -416.835451 -416.834507 -416.874158  28.751 -1586.459469 -1595.206944 -1603.503868 -1483.034690
28128    gdb_28129                c1coc2c1oc(c2)N       5.29650    1.300730    1.045570   2.0280   72.74 -0.1730  0.0176  0.1906  1061.3639  0.103190 -436.708123 -436.701170 -436.700226 -436.739332  27.131 -1514.246360 -1522.326794 -1530.030722 -1417.438665
28129    gdb_28130             c1c2c(nc[nH]2)oc1N       5.33454    1.320040    1.059490   4.1048   72.26 -0.1716  0.0240  0.1955  1048.2162  0.104419 -432.901322 -432.894319 -432.893375 -432.932518  27.215 -1474.605362 -1482.653792 -1490.357720 -1377.429318
28130    gdb_28131                c1c2c(nco2)oc1N       5.40840    1.331030    1.069410   3.1558   68.60 -0.1860  0.0002  0.1862  1025.1975  0.091788 -452.766163 -452.759413 -452.758469 -452.797251  25.847 -1402.062811 -1409.381449 -1416.492381 -1311.556561
28131    gdb_28132               c1coc2c1CC(=N2)N       5.04962    1.289680    1.034460   3.8497   75.99 -0.1764 -0.0020  0.1744  1085.6902  0.115354 -416.844753 -416.837775 -416.836831 -416.875825  27.807 -1587.711977 -1596.665275 -1604.962199 -1484.080748
28132    gdb_28133             c1nc2c(o1)N=C(C2)N       5.15653    1.310700    1.052350   3.8718   71.28 -0.1907 -0.0120  0.1787  1052.5433  0.103816 -432.900500 -432.893671 -432.892727 -432.931511  26.662 -1474.089550 -1482.247167 -1489.951095 -1376.797417
28133    gdb_28134             c1coc2c1[nH]c(n2)N       5.34965    1.319390    1.060700   3.9285   71.58 -0.1795  0.0197  0.1991  1048.4624  0.104551 -432.904015 -432.897082 -432.896138 -432.935072  27.105 -1476.295244 -1484.387600 -1492.091528 -1379.031976
28134    gdb_28135        c1[nH]c2c(n1)[nH]c(n2)N       5.39345    1.329370    1.068750   1.6822   71.17 -0.1777  0.0261  0.2037  1038.9140  0.105692 -429.095170 -429.088196 -429.087252 -429.126202  27.225 -1435.371617 -1443.437617 -1451.141545 -1337.732471
28135    gdb_28136           c1nc2c(o1)nc([nH]2)N       5.47140    1.344020    1.081210   3.2112   67.22 -0.1929  0.0027  0.1956  1014.7049  0.093107 -448.960468 -448.953744 -448.952800 -448.991406  25.823 -1363.115838 -1370.450163 -1377.561095 -1272.155271
28136    gdb_28137               C1C=Cc2c1nc(o2)N       5.11718    1.296750    1.042280   1.4875   76.34 -0.1801 -0.0085  0.1716  1086.8473  0.115092 -416.843276 -416.836273 -416.835329 -416.874413  27.687 -1586.785146 -1595.722757 -1604.019681 -1483.194705
28137    gdb_28138             c1c[nH]c2c1oc(n2)N       5.34180    1.335570    1.069520   1.1217   71.48 -0.1745  0.0294  0.2039  1042.4718  0.104596 -432.909306 -432.902396 -432.901452 -432.940289  27.296 -1479.615394 -1487.722183 -1495.426111 -1382.305691
28138    gdb_28139                c1coc2c1oc(n2)N       5.41988    1.351410    1.082720   2.5338   67.57 -0.1894  0.0092  0.1985  1017.6322  0.092097 -452.773248 -452.766653 -452.765709 -452.804070  25.760 -1406.508713 -1413.924614 -1421.035546 -1315.835545
28139    gdb_28140           c1[nH]c2c(n1)oc(n2)N       5.46303    1.366030    1.093820   2.5864   67.05 -0.1883  0.0155  0.2039  1006.6522  0.093303 -448.965013 -448.958394 -448.957449 -448.995800  25.808 -1365.967866 -1373.368080 -1380.478384 -1274.912545
28140    gdb_28141              c1nc2c(o1)nc(o2)N       5.54146    1.380100    1.105870   2.4125   63.30 -0.2042 -0.0086  0.1956   983.1775  0.080577 -468.828220 -468.821820 -468.820875 -468.858925  24.538 -1292.399966 -1299.049052 -1305.566360 -1208.030754
28141    gdb_28142            c1c2c([nH]c1O)C=CC2       4.99420    1.224080    0.989090   1.1272   80.30 -0.1602  0.0100  0.1702  1136.6810  0.126182 -400.787173 -400.779708 -400.778764 -400.818688  29.517 -1700.184180 -1709.721062 -1718.610982 -1590.453563
28142    gdb_28143          c1c[nH]c2c1[nH]c(c2)O       5.20714    1.256680    1.012360   1.4021   74.84 -0.1559  0.0513  0.2073  1092.9118  0.115111 -416.850293 -416.842655 -416.841711 -416.881933  29.689 -1591.188376 -1599.727519 -1608.024443 -1487.913573
28143    gdb_28144             c1coc2c1[nH]c(c2)O       5.28053    1.270020    1.023790   1.8287   70.87 -0.1699  0.0298  0.1998  1067.8780  0.102901 -436.717415 -436.710218 -436.709273 -436.748772  27.875 -1520.077174 -1528.004495 -1535.707796 -1423.362349
28144    gdb_28145          c1c2c([nH]c1O)nc[nH]2       5.31698    1.285020    1.034900   3.2200   70.57 -0.1688  0.0358  0.2046  1056.2629  0.104050 -432.909744 -432.902495 -432.901551 -432.941066  28.024 -1479.890243 -1487.784306 -1495.488234 -1382.793265
28145    gdb_28146             c1c2c([nH]c1O)nco2       5.39150    1.296690    1.045290   2.4694   66.71 -0.1837  0.0111  0.1948  1032.6152  0.091588 -452.776371 -452.769428 -452.768484 -452.807564  26.475 -1408.468423 -1415.665952 -1422.776884 -1318.028061
28146    gdb_28147            C1C=Cc2c1nc([nH]2)O       5.10450    1.269160    1.022840   1.6964   74.76 -0.1765  0.0000  0.1765  1092.0875  0.115334 -416.853375 -416.846410 -416.845466 -416.884440  27.749 -1593.122359 -1602.083815 -1610.380739 -1489.486738
28147    gdb_28148          c1c[nH]c2c1[nH]c(n2)O       5.32441    1.307620    1.049800   0.3599   69.96 -0.1717  0.0423  0.2140  1047.4656  0.104622 -432.919425 -432.912439 -432.911494 -432.950438  27.595 -1485.965157 -1494.024255 -1501.727556 -1388.674279
28148    gdb_28149        c1[nH]c2c(n1)[nH]c(n2)O       5.44687    1.334280    1.071740   1.4866   65.60 -0.1857  0.0262  0.2119  1012.5789  0.093431 -448.976077 -448.969433 -448.968489 -449.006857  25.974 -1372.910626 -1380.295152 -1387.406084 -1281.850912
28149    gdb_28150               C1C=Cc2c1nc(o2)O       5.15266    1.298010    1.043500   2.4753   70.67 -0.1935 -0.0162  0.1773  1062.8644  0.102574 -436.717502 -436.710736 -436.709792 -436.748512  26.459 -1520.131767 -1528.329545 -1536.033473 -1423.199197
28150    gdb_28151              CC1=Cc2cc[nH]c2C1       4.89941    1.194710    0.972020   2.0913   87.33 -0.1742  0.0141  0.1884  1206.9100  0.149979 -364.861843 -364.854176 -364.853231 -364.893640  30.336 -1883.373510 -1894.561368 -1904.636652 -1760.704913
28151    gdb_28152            CC1=Cc2c([nH]cn2)C1       4.98451    1.217730    0.990620   3.8593   82.61 -0.1855  0.0050  0.1905  1171.2039  0.138651 -380.918918 -380.911472 -380.910528 -380.950619  28.952 -1770.584414 -1781.021772 -1790.504688 -1654.232951
28152    gdb_28153                 CC1=Cc2ccoc2C1       4.96867    1.206250    0.982390   0.7522   82.24 -0.1903 -0.0014  0.1889  1181.5273  0.137410 -384.727828 -384.720427 -384.719482 -384.759498  28.933 -1811.548830 -1822.015052 -1831.497341 -1695.538103
28153    gdb_28154               CC1=Cc2c(ocn2)C1       5.05551    1.226870    0.999480   2.3183   77.72 -0.2028 -0.0118  0.1910  1147.6760  0.125983 -400.785241 -400.778012 -400.777068 -400.816844  27.710 -1698.971832 -1708.656806 -1717.546726 -1589.296437
28154    gdb_28155            Cc1cc2c([nH]1)CC=C2       4.89821    1.208830    0.981360   2.1964   87.49 -0.1741  0.0140  0.1881  1202.7127  0.149842 -364.862185 -364.854428 -364.853484 -364.894234  30.371 -1883.588118 -1894.719500 -1904.795412 -1761.077653
28155    gdb_28156               Cc1cc2c(o1)CC=C2       4.94983    1.238810    1.003160   0.1704   82.65 -0.1893 -0.0011  0.1882  1168.9439  0.137263 -384.730739 -384.723284 -384.722340 -384.762538  28.983 -1813.375508 -1823.807845 -1833.290761 -1697.445730
28156    gdb_28157               Cc1cc2ccoc2[nH]1       5.15939    1.257670    1.017590   1.6019   78.61 -0.1840  0.0338  0.2178  1132.1441  0.126299 -400.791118 -400.783613 -400.782669 -400.822888  28.936 -1702.659703 -1712.171484 -1721.061404 -1593.089101
28157    gdb_28158             Cc1cc2c([nH]1)ocn2       5.26583    1.277300    1.034590   3.4665   74.37 -0.1960  0.0145  0.2105  1099.3441  0.114821 -416.846812 -416.839476 -416.838532 -416.878551  27.689 -1589.004018 -1597.732668 -1606.029592 -1485.791337
28158    gdb_28159            Cc1cc2cc[nH]c2[nH]1       5.09517    1.241130    1.004270   3.2467   83.35 -0.1693  0.0505  0.2198  1159.0928  0.138028 -380.921301 -380.913048 -380.912104 -380.953874  31.037 -1772.079768 -1782.010726 -1791.493642 -1656.275493
28159    gdb_28160               Cc1cc2cc[nH]c2o1       5.14534    1.275580    1.028720   1.2307   78.89 -0.1832  0.0347  0.2179  1124.5413  0.126336 -400.793590 -400.786118 -400.785174 -400.825276  28.924 -1704.210905 -1713.743394 -1722.633314 -1594.587593
28160    gdb_28161          Cc1cc2c([nH]1)[nH]cn2       5.20099    1.263190    1.022830   5.0885   79.01 -0.1800  0.0364  0.2164  1124.4214  0.126866 -396.977191 -396.969302 -396.968357 -397.009489  29.479 -1658.547075 -1667.817266 -1676.706558 -1548.947608
28161    gdb_28162             Cc1cc2c(o1)[nH]cn2       5.25528    1.296100    1.046460   2.9775   74.60 -0.1950  0.0216  0.2166  1091.4124  0.115029 -416.847250 -416.840071 -416.839127 -416.878757  27.442 -1589.278867 -1598.106036 -1606.402960 -1485.920604
28162    gdb_28163                  Cc1cc2ccoc2o1       5.21492    1.293930    1.043440   1.2829   74.19 -0.1993  0.0206  0.2199  1097.6239  0.114147 -420.660546 -420.653498 -420.652554 -420.691975  27.145 -1632.995536 -1641.905536 -1650.202460 -1529.948518
28163    gdb_28164                Cc1cc2c(o1)ocn2       5.32542    1.312400    1.059870   1.5604   70.01 -0.2124  0.0016  0.2140  1066.0705  0.102624 -436.713988 -436.707122 -436.706177 -436.745334  25.928 -1517.926701 -1526.061727 -1533.765028 -1421.204974
28164    gdb_28165            Cc1[nH]c2c(n1)C=CC2       4.99227    1.248560    1.011320   3.6849   82.77 -0.1853  0.0056  0.1908  1159.8552  0.138332 -380.921897 -380.914305 -380.913361 -380.954064  29.144 -1772.453764 -1782.799505 -1792.282421 -1656.394719
28165    gdb_28166               Cc1nc2c(o1)CC=C2       5.05297    1.275800    1.031660   1.6848   78.06 -0.2021 -0.0103  0.1917  1128.6424  0.125727 -400.790540 -400.783207 -400.782263 -400.822441  27.876 -1702.297003 -1711.916716 -1720.806636 -1592.808605
28166    gdb_28167             Cc1[nH]c2c(n1)cco2       5.26909    1.296570    1.047330   2.8285   74.25 -0.1962  0.0217  0.2180  1091.2744  0.114828 -416.847456 -416.840188 -416.839243 -416.879200  27.618 -1589.408133 -1598.179454 -1606.475751 -1486.198591
28167    gdb_28168          Cc1[nH]c2c(n1)cc[nH]2       5.20009    1.281510    1.034770   4.9060   78.93 -0.1803  0.0374  0.2177  1116.8493  0.126733 -396.979801 -396.971884 -396.970939 -397.012151  29.643 -1660.184874 -1669.437494 -1678.326786 -1550.618037
28168    gdb_28169               Cc1nc2cc[nH]c2o1       5.25680    1.313190    1.057630   2.9772   74.53 -0.1956  0.0180  0.2136  1084.9410  0.114736 -416.851734 -416.844385 -416.843441 -416.883496  27.822 -1592.092617 -1600.813110 -1609.110034 -1488.894369
28169    gdb_28170          Cc1[nH]c2c(n1)nc[nH]2       5.31105    1.307980    1.056440   6.7607   74.61 -0.1934  0.0239  0.2173  1081.3531  0.115516 -413.035567 -413.028001 -413.027057 -413.067672  28.090 -1546.574369 -1555.158065 -1563.454989 -1443.231167
28170    gdb_28171                  Cc1nc2ccoc2o1       5.33096    1.330180    1.071660   0.5180   69.89 -0.2131  0.0044  0.2175  1059.2659  0.102500 -436.716508 -436.709598 -436.708654 -436.747953  26.068 -1519.508023 -1527.615440 -1535.319368 -1422.848420
28171    gdb_28172                Cc1nc2c(o1)ocn2       5.44266    1.353160    1.091090   2.5093   65.76 -0.2289 -0.0115  0.2173  1026.8059  0.090852 -452.769527 -452.762769 -452.761824 -452.800956  24.928 -1404.173752 -1411.487369 -1418.597674 -1313.881482
28172    gdb_28173            c1c2c([nH]c1N)CC=C2       4.95815    1.215270    0.986920   1.4505   82.94 -0.1739  0.0145  0.1884  1166.7156  0.138852 -380.906970 -380.899216 -380.898272 -380.939736  29.996 -1763.086937 -1773.331021 -1782.813937 -1647.403770
28173    gdb_28174               c1c2c(oc1N)CC=C2       5.01041    1.253540    1.010310   1.5115   78.83 -0.1711  0.0028  0.1739  1129.4491  0.126325 -400.776160 -400.768795 -400.767851 -400.807775  28.900 -1693.273423 -1702.873056 -1711.762976 -1583.605558
28174    gdb_28175             c1coc2c1cc([nH]2)N       5.22625    1.267090    1.024110   1.7137   74.38 -0.1771  0.0362  0.2133  1095.3086  0.115455 -416.835596 -416.828236 -416.827292 -416.867239  28.568 -1581.965877 -1590.679467 -1598.976391 -1478.692956
28175    gdb_28176             c1c2c([nH]c1N)ocn2       5.33377    1.288400    1.042290   3.1443   70.29 -0.1880  0.0166  0.2046  1061.8958  0.104018 -432.891531 -432.884369 -432.883425 -432.923108  27.278 -1468.461421 -1476.410078 -1484.114006 -1371.524458
28176    gdb_28177             c1c[nH]c2c1cc(o2)N       5.20198    1.281240    1.033750   2.2889   74.63 -0.1840  0.0333  0.2173  1090.2444  0.115297 -416.839001 -416.831643 -416.830699 -416.870581  28.669 -1584.102545 -1592.817390 -1601.114314 -1480.790091
28177    gdb_28178          c1c2c([nH]cn2)[nH]c1N       5.25704    1.275720    1.031340   4.2315   74.90 -0.1724  0.0398  0.2122  1085.6966  0.116585 -413.021913 -413.014563 -413.013619 -413.053370  28.657 -1538.006361 -1546.725599 -1555.022523 -1434.256533
28178    gdb_28179             c1c2c([nH]cn2)oc1N       5.31181    1.302290    1.051810   4.0029   70.46 -0.1961  0.0203  0.2164  1057.2851  0.103933 -432.892816 -432.885728 -432.884784 -432.924271  27.237 -1469.267770 -1477.262863 -1484.966791 -1372.254251
28179    gdb_28180                c1coc2c1cc(o2)N       5.27422    1.299560    1.048550   0.4350   70.04 -0.2002  0.0196  0.2198  1063.6022  0.103053 -436.706223 -436.699271 -436.698327 -436.737570  26.929 -1513.054093 -1521.135154 -1528.839082 -1416.332994
28180    gdb_28181                c1c2c(ocn2)oc1N       5.38431    1.318380    1.065170   2.1089   66.00 -0.2136  0.0016  0.2152  1032.2947  0.091472 -452.759878 -452.753091 -452.752147 -452.791181  25.767 -1398.118917 -1405.414337 -1412.525269 -1307.747581
28181    gdb_28182               C1C=Cc2c1oc(n2)N       5.11479    1.295460    1.041390   2.0032   74.00 -0.1854 -0.0052  0.1802  1087.6249  0.115188 -416.841146 -416.834132 -416.833188 -416.872360  27.612 -1585.448552 -1594.379260 -1602.676184 -1481.906429
28182    gdb_28183             c1coc2c1nc([nH]2)N       5.33764    1.313700    1.057160   2.6757   70.21 -0.1845  0.0301  0.2146  1051.4327  0.104287 -432.896281 -432.889309 -432.888365 -432.927397  27.212 -1471.442089 -1479.509972 -1487.213900 -1374.215845
28183    gdb_28184             c1c[nH]c2c1nc(o2)N       5.32637    1.333580    1.068010   3.0258   70.24 -0.1799  0.0412  0.2211  1044.4153  0.104132 -432.901327 -432.894213 -432.893268 -432.932639  27.573 -1474.608499 -1482.587276 -1490.290577 -1377.505247
28184    gdb_28185        c1[nH]c2c(n1)nc([nH]2)N       5.35908    1.329910    1.069930   6.0685   70.51 -0.1834  0.0325  0.2159  1039.0524  0.105427 -429.084646 -429.077672 -429.076728 -429.115705  27.225 -1428.767712 -1436.833713 -1444.537641 -1331.145509
28185    gdb_28186           c1[nH]c2c(n1)nc(o2)N       5.44367    1.360450    1.089880   4.8666   66.12 -0.1913  0.0265  0.2178  1010.0730  0.092742 -448.955185 -448.948352 -448.947408 -448.986321  26.156 -1359.800708 -1367.066635 -1374.177567 -1268.964388
28186    gdb_28187                c1coc2c1nc(o2)N       5.40269    1.351800    1.082490   1.5730   65.79 -0.1952  0.0220  0.2172  1018.6421  0.091896 -452.766531 -452.759874 -452.758929 -452.797458  25.856 -1402.293735 -1409.670731 -1416.781035 -1311.686455
28187    gdb_28188              c1nc2c(o1)oc(n2)N       5.51805    1.376430    1.102870   3.2546   61.82 -0.2076 -0.0006  0.2071   985.9521  0.080244 -468.819881 -468.813376 -468.812432 -468.850762  24.731 -1287.167169 -1293.750366 -1300.268301 -1202.908398
28188    gdb_28189            c1c2c([nH]c1O)CC=C2       4.99481    1.223130    0.988530   1.2998   78.16 -0.1659  0.0136  0.1795  1137.0937  0.126231 -400.785119 -400.777628 -400.776684 -400.816732  29.467 -1698.895276 -1708.415843 -1717.305763 -1589.226156
28189    gdb_28190             c1coc2c1cc([nH]2)O       5.26791    1.273740    1.025730   1.4013   69.30 -0.1748  0.0382  0.2130  1067.3241  0.102515 -436.713460 -436.706062 -436.705118 -436.745222  28.102 -1517.595376 -1525.396568 -1533.100496 -1421.134693
28190    gdb_28191             c1c2c([nH]c1O)ocn2       5.38147    1.294360    1.043400   2.7179   65.29 -0.1857  0.0173  0.2030  1034.6370  0.090923 -452.769250 -452.761917 -452.760973 -452.801848  26.835 -1403.999932 -1410.952731 -1418.063663 -1314.441220
28191    gdb_28192          c1c[nH]c2c1cc([nH]2)O       5.19291    1.257220    1.012850   2.0646   73.81 -0.1620  0.0591  0.2211  1093.3619  0.114880 -416.843583 -416.835904 -416.834960 -416.875282  29.736 -1586.977791 -1595.491206 -1603.788130 -1483.740010
28192    gdb_28193          c1c2c([nH]cn2)[nH]c1O       5.30023    1.281580    1.033140   3.8270   69.72 -0.1726  0.0415  0.2142  1058.1073  0.103773 -432.899583 -432.892302 -432.891358 -432.930976  28.072 -1473.514124 -1481.388107 -1489.092035 -1376.461699
28193    gdb_28194            C1C=Cc2c1[nH]c(n2)O       5.10059    1.268070    1.022000   2.4220   73.44 -0.1798  0.0038  0.1836  1093.1846  0.115425 -416.852080 -416.845093 -416.844149 -416.883237  27.671 -1592.309735 -1601.257386 -1609.554310 -1488.731845
28194    gdb_28195             c1coc2c1nc([nH]2)O       5.39515    1.318200    1.059360   1.6358   64.94 -0.1903  0.0280  0.2183  1025.2570  0.091842 -452.777447 -452.770678 -452.769734 -452.808504  26.163 -1409.143623 -1416.450338 -1423.561270 -1318.617920
28195    gdb_28196          c1c[nH]c2c1nc([nH]2)O       5.31508    1.303190    1.047040   3.6712   69.30 -0.1756  0.0506  0.2262  1050.0562  0.103966 -432.910028 -432.902734 -432.901790 -432.941582  27.987 -1480.068455 -1487.934281 -1495.638209 -1383.117060
28196    gdb_28197        c1[nH]c2c(n1)nc([nH]2)O       5.42532    1.332840    1.070960   5.4483   65.19 -0.1885  0.0318  0.2203  1013.8836  0.092816 -448.965694 -448.958810 -448.957866 -448.996869  26.337 -1366.395200 -1373.629124 -1380.740056 -1275.583352
28197    gdb_28198             Cc1cc2c([nH]1)CCC2       4.43599    1.158350    0.943090   1.7588   88.70 -0.1798  0.0500  0.2297  1282.1255  0.173875 -366.069187 -366.060938 -366.059994 -366.101925  31.776 -2013.141116 -2025.740869 -2037.002773 -1877.692043
28198    gdb_28199                Cc1cc2c(o1)CCC2       4.46960    1.186590    0.962430   0.4132   84.35 -0.1955  0.0283  0.2238  1248.5297  0.161439 -385.939454 -385.931490 -385.930546 -385.972019  30.356 -1944.003429 -1955.893470 -1966.562378 -1815.183362
28199    gdb_28200             Cc1cc2c([nH]1)CCN2       4.59265    1.178750    0.959810   1.8641   85.37 -0.1593  0.0486  0.2079  1243.2808  0.162430 -382.103441 -382.095257 -382.094313 -382.136136  31.349 -1886.031638 -1897.782999 -1908.451907 -1756.932956
28200    gdb_28201                Cc1cc2c(o1)CCN2       4.62772    1.206920    0.979250   1.0940   81.10 -0.1741  0.0273  0.2015  1210.3077  0.150104 -401.972937 -401.965129 -401.964185 -402.005246  29.811 -1816.410142 -1827.508893 -1837.584805 -1693.806806
28201    gdb_28202             Cc1cc2c([nH]1)CCO2       4.64899    1.192680    0.968730   2.8700   81.12 -0.1697  0.0427  0.2124  1217.3746  0.149612 -401.979628 -401.971467 -401.970523 -402.012530  30.543 -1820.608804 -1831.486045 -1841.561957 -1698.377581
28202    gdb_28203                Cc1cc2c(o1)CCO2       4.67966    1.219700    0.986820   0.7445   76.93 -0.1843  0.0217  0.2060  1186.0286  0.137216 -421.847936 -421.840108 -421.839163 -421.880583  29.035 -1750.241828 -1760.439476 -1769.921765 -1634.588154
28203    gdb_28204             Cc1cc2c([nH]1)COC2       4.75635    1.154860    0.945740   2.9922   80.94 -0.1908  0.0413  0.2321  1233.1559  0.149610 -401.980557 -401.972382 -401.971438 -402.013547  30.267 -1821.191760 -1832.060216 -1842.136128 -1699.015758
28204    gdb_28205                Cc1cc2c(o1)COC2       4.79655    1.183380    0.966430   1.9194   76.81 -0.2069  0.0180  0.2250  1199.1931  0.137166 -421.848838 -421.841010 -421.840066 -421.881456  28.831 -1750.807841 -1761.005490 -1770.488406 -1635.135969
28205    gdb_28206             Cc1cc2c([nH]1)OCC2       4.63807    1.194980    0.968760   0.5737   80.75 -0.1640  0.0603  0.2243  1218.5435  0.149652 -401.981405 -401.973246 -401.972302 -402.014178  30.609 -1821.723888 -1832.602384 -1842.678296 -1699.411716
28206    gdb_28207             Cc1cc2c([nH]1)OCO2       4.90395    1.229690    0.999930   2.0527   73.42 -0.1658  0.0410  0.2067  1151.1136  0.125536 -437.887005 -437.879220 -437.878276 -437.919197  29.198 -1626.153805 -1635.489257 -1644.379177 -1516.591989
28207    gdb_28208             Cc1cc2c([nH]1)NCC2       4.54656    1.180650    0.960150   1.4893   85.13 -0.1636  0.0546  0.2182  1244.3735  0.162461 -382.104256 -382.096098 -382.095154 -382.136824  31.319 -1886.543058 -1898.310734 -1908.979642 -1757.364682
28208    gdb_28209                Cc1cc2c(o1)NCC2       4.61976    1.211090    0.980880   1.1974   81.43 -0.1686  0.0394  0.2080  1210.0173  0.150142 -401.975794 -401.967964 -401.967019 -402.008105  29.841 -1818.202935 -1829.287881 -1839.363166 -1695.600854
28209    gdb_28210                Cc1cc2c(o1)OCC2       4.67399    1.228440    0.991560   1.7131   76.68 -0.1785  0.0377  0.2162  1183.8814  0.137346 -421.851791 -421.843945 -421.843001 -421.884526  29.018 -1752.660875 -1762.847229 -1772.330145 -1637.062422
28210    gdb_28211                Cc1cc2c(o1)OCO2       4.94431    1.259170    1.020060   0.7872   69.36 -0.1780  0.0213  0.1993  1120.1596  0.113013 -457.753848 -457.746318 -457.745374 -457.785949  27.793 -1554.867528 -1563.474442 -1571.771366 -1451.986173
28211    gdb_28212                Cc1nc2c(o1)CCC2       4.54397    1.222030    0.988330   1.4316   79.77 -0.2133  0.0134  0.2267  1207.3562  0.149929 -402.000702 -401.992834 -401.991890 -402.033457  29.265 -1833.832929 -1844.894030 -1854.969942 -1711.509462
28212    gdb_28213             Cc1[nH]c2c(n1)NCC2       4.67261    1.221390    0.991220   3.2925   80.91 -0.1688  0.0353  0.2041  1197.4212  0.151136 -398.166122 -398.158169 -398.157225 -398.198795  30.001 -1776.760358 -1787.767493 -1797.843405 -1654.025245
28213    gdb_28214                Cc1nc2c(o1)CCN2       4.71317    1.247130    1.009200   1.6762   76.64 -0.1850  0.0116  0.1966  1167.0668  0.138633 -418.035414 -418.027729 -418.026785 -418.067832  28.664 -1707.010850 -1717.297605 -1726.780521 -1590.853287
28214    gdb_28215             Cc1[nH]c2c(n1)OCC2       4.72899    1.238010    1.001690   4.5131   76.64 -0.1811  0.0284  0.2095  1171.3505  0.138359 -418.041822 -418.033898 -418.032954 -418.074735  29.131 -1711.031928 -1721.168708 -1730.651624 -1595.184981
28215    gdb_28216                Cc1nc2c(o1)CCO2       4.76499    1.262450    1.018190   2.5493   72.47 -0.1972  0.0047  0.2020  1142.6335  0.125767 -437.909788 -437.902073 -437.901129 -437.942635  27.848 -1640.450343 -1649.829720 -1658.719640 -1531.299545
28216    gdb_28217                Cc1nc2c(o1)CNC2       4.73317    1.223360    0.992150   1.6367   76.01 -0.2123  0.0088  0.2211  1179.0840  0.138362 -418.031589 -418.023668 -418.022724 -418.064736  28.768 -1704.610628 -1714.749291 -1724.232207 -1588.910519
28217    gdb_28218             Cc1[nH]c2c(n1)COC2       4.84232    1.192390    0.974320   3.9522   76.54 -0.2063  0.0272  0.2334  1189.3078  0.138144 -418.039520 -418.031544 -418.030600 -418.072505  29.043 -1709.587402 -1719.691552 -1729.174468 -1593.785636
28218    gdb_28219                Cc1nc2c(o1)COC2       4.89163    1.218330    0.993630   1.8316   72.46 -0.2244  0.0019  0.2262  1157.9166  0.125637 -437.907775 -437.900091 -437.899147 -437.940410  27.746 -1639.187167 -1648.585997 -1657.475917 -1529.903338
28219    gdb_28220             Cc1[nH]c2c(n1)CCO2       4.70871    1.231800    0.995230   2.1880   76.44 -0.1780  0.0441  0.2221  1176.8026  0.138112 -418.039209 -418.031204 -418.030260 -418.072230  29.402 -1709.392247 -1719.478199 -1728.961115 -1593.613071
28220    gdb_28221             Cc1[nH]c2c(n1)OCO2       4.99192    1.272680    1.031440   3.4589   69.18 -0.1764  0.0249  0.2012  1108.0517  0.114027 -453.944810 -453.937207 -453.936263 -453.977002  27.964 -1513.822792 -1522.383270 -1530.680194 -1410.638349
28221    gdb_28222                Cc1nc2c(o1)NCC2       4.69601    1.246700    1.007060   2.0416   77.13 -0.1836  0.0221  0.2057  1169.3826  0.138541 -418.035215 -418.027503 -418.026559 -418.067594  28.794 -1706.885976 -1717.155788 -1726.638704 -1590.703940
28222    gdb_28223                Cc1nc2c(o1)OCC2       4.74727    1.263260    1.016780   1.0178   72.48 -0.1939  0.0194  0.2132  1144.4942  0.125621 -437.909706 -437.901893 -437.900949 -437.943320  28.011 -1640.398887 -1649.716768 -1658.606688 -1531.729389
28223    gdb_28224                Cc1nc2c(o1)OCO2       5.03386    1.300130    1.050300   1.2982   65.33 -0.1904  0.0014  0.1918  1079.2655  0.101304 -473.810839 -473.803409 -473.802465 -473.843029  26.774 -1442.025722 -1449.806206 -1457.510134 -1345.577589
28224    gdb_28225             c1c2c([nH]c1N)CCC2       4.48732    1.165440    0.948060   1.3437   84.39 -0.1728  0.0551  0.2278  1244.4400  0.163019 -382.113792 -382.105656 -382.104712 -382.146410  31.445 -1892.526983 -1904.308465 -1914.977373 -1763.379984
28225    gdb_28226                c1c2c(oc1N)CCC2       4.51527    1.200530    0.968710   1.3715   80.81 -0.1727  0.0443  0.2170  1208.1059  0.150501 -401.985192 -401.977321 -401.976376 -402.017554  30.267 -1824.100265 -1835.159483 -1845.234768 -1701.530187
28226    gdb_28227             c1c2c([nH]c1N)CCN2       4.65113    1.188190    0.966260   1.0994   81.28 -0.1542  0.0529  0.2070  1203.9790  0.151685 -398.148229 -398.140250 -398.139306 -398.180559  30.962 -1765.532340 -1776.523160 -1786.599072 -1642.581991
28227    gdb_28228                c1c2c(oc1N)CCN2       4.68426    1.223680    0.988470   0.8718   77.58 -0.1606  0.0438  0.2044  1167.5770  0.139276 -418.019259 -418.011641 -418.010697 -418.051152  29.650 -1696.873442 -1707.202240 -1716.685156 -1580.386437
28228    gdb_28229             c1c2c([nH]c1N)CCO2       4.70669    1.203520    0.976330   2.2606   77.09 -0.1635  0.0460  0.2094  1177.2935  0.138938 -418.024556 -418.016654 -418.015710 -418.056960  30.109 -1700.197357 -1710.347943 -1719.830859 -1584.031009
28229    gdb_28230                c1c2c(oc1N)CCO2       4.73595    1.237490    0.996960   1.6170   73.44 -0.1682  0.0384  0.2065  1142.8530  0.126420 -437.894214 -437.886607 -437.885663 -437.926307  28.883 -1630.677518 -1640.124666 -1649.014586 -1521.053578
28230    gdb_28231             c1c2c([nH]c1N)COC2       4.81297    1.161610    0.950800   2.9443   76.67 -0.1854  0.0460  0.2313  1195.7588  0.138705 -418.025291 -418.017206 -418.016262 -418.058272  29.932 -1700.658577 -1710.694328 -1720.177244 -1584.854301
28231    gdb_28232                c1c2c(oc1N)COC2       4.85083    1.197080    0.973070   2.9658   73.29 -0.1841  0.0342  0.2183  1158.6795  0.126221 -437.894615 -437.886889 -437.885944 -437.927003  28.756 -1630.929149 -1640.301623 -1649.190916 -1521.490324
28232    gdb_28233             c1c2c([nH]c1N)OCC2       4.69436    1.199730    0.973510   0.7591   76.01 -0.1648  0.0607  0.2255  1182.8445  0.138754 -418.025619 -418.017556 -418.016612 -418.058429  30.254 -1700.864400 -1710.913956 -1720.396872 -1584.952820
28233    gdb_28234             c1c2c([nH]c1N)OCO2       4.96530    1.243430    1.010030   1.9605   69.46 -0.1613  0.0384  0.1997  1110.0587  0.114829 -453.931645 -453.924082 -453.923138 -453.963621  28.710 -1505.561636 -1514.147214 -1522.444138 -1402.241652
28234    gdb_28235                c1c2c(oc1N)NCC2       4.66961    1.215970    0.985420   1.5815   77.22 -0.1694  0.0382  0.2076  1174.6308  0.139179 -418.021222 -418.013564 -418.012620 -418.053253  29.573 -1698.105242 -1708.408940 -1717.891856 -1581.704833
28235    gdb_28236                c1c2c(oc1N)OCC2       4.72335    1.232670    0.995540   0.8599   72.56 -0.1796  0.0360  0.2157  1149.3198  0.126340 -437.897463 -437.889768 -437.888824 -437.930038  28.764 -1632.716295 -1642.108222 -1650.998142 -1523.394814
28236    gdb_28237                c1c2c(oc1N)OCO2       5.00062    1.266130    1.026120   0.9248   65.49 -0.1783  0.0193  0.1976  1084.3752  0.101972 -473.799850 -473.792496 -473.791552 -473.831670  27.577 -1435.130026 -1442.958201 -1450.662129 -1338.449714
28237    gdb_28238              C1Cc2c(oc(n2)N)C1       4.59128    1.240690    0.997510   1.6508   76.07 -0.1918  0.0351  0.2269  1165.0967  0.139454 -418.051588 -418.044071 -418.043127 -418.083585  28.947 -1717.160181 -1727.552357 -1737.035273 -1600.738436
28238    gdb_28239                C1CNc2c1oc(n2)N       4.77120    1.269550    1.021840   1.0176   72.85 -0.1725  0.0340  0.2066  1122.2953  0.128218 -434.086875 -434.079597 -434.078653 -434.118424  28.305 -1590.698919 -1600.351890 -1609.241810 -1480.373425
28239    gdb_28240             C1COc2c1[nH]c(n2)N       4.78055    1.252180    1.008860   4.2016   72.53 -0.1689  0.0424  0.2113  1131.9127  0.127580 -434.090245 -434.082465 -434.081520 -434.122640  28.969 -1592.813625 -1602.151586 -1611.040879 -1483.019003
28240    gdb_28241                C1COc2c1oc(n2)N       4.82202    1.286890    1.032640   2.6130   68.70 -0.1820  0.0275  0.2095  1096.8200  0.115438 -453.961206 -453.953965 -453.953021 -453.992908  27.489 -1524.111429 -1532.899065 -1541.195989 -1420.619508
28241    gdb_28242              C1c2c(oc(n2)N)CN1       4.78754    1.238840    1.000710   2.6426   72.08 -0.1960  0.0306  0.2266  1137.5397  0.127973 -434.082260 -434.074671 -434.073727 -434.114761  28.447 -1587.802965 -1597.260781 -1606.150701 -1478.074859
28242    gdb_28243              C1c2c(oc(n2)N)CO1       4.94669    1.236620    1.002720   2.8380   68.72 -0.2031  0.0244  0.2275  1115.8469  0.115117 -453.958716 -453.951357 -453.950413 -453.990644  27.484 -1522.548932 -1531.262522 -1539.559446 -1419.198827
28243    gdb_28244           C1Oc2c(nc([nH]2)N)O1       5.04915    1.299480    1.049860   3.0873   65.27 -0.1695  0.0246  0.1941  1060.4773  0.103766 -469.993473 -469.986353 -469.985409 -470.024802  27.274 -1395.755091 -1403.729475 -1411.433403 -1298.406482
28244    gdb_28245                C1CNc2c1nc(o2)N       4.74231    1.264670    1.015590   2.4014   72.56 -0.1692  0.0425  0.2117  1128.3803  0.127974 -434.083555 -434.076080 -434.075135 -434.115480  28.489 -1588.615590 -1598.144941 -1607.034234 -1478.526038
28245    gdb_28246                C1COc2c1nc(o2)N       4.80325    1.282030    1.026970   0.9832   68.11 -0.1772  0.0407  0.2179  1102.6181  0.115151 -453.957801 -453.950378 -453.949433 -453.989919  27.710 -1521.974761 -1530.648191 -1538.944487 -1418.743883
28246    gdb_28247              C1Oc2c(oc(n2)N)O1       5.09708    1.332660    1.071890   1.7431   61.42 -0.1785  0.0143  0.1928  1029.7151  0.090958 -489.860334 -489.853356 -489.852412 -489.891622  26.338 -1324.480109 -1331.655047 -1338.765979 -1233.843336
28247    gdb_28248             c1c2c([nH]c1O)CCC2       4.51422    1.171170    0.949160   0.8305   79.68 -0.1696  0.0651  0.2347  1215.2088  0.150392 -401.992381 -401.984454 -401.983510 -402.024567  30.789 -1828.611427 -1839.635505 -1849.711417 -1705.930907
28248    gdb_28249             c1c2c([nH]c1O)CCN2       4.68266    1.194130    0.968400   1.1927   76.32 -0.1553  0.0611  0.2164  1174.5814  0.139082 -418.026701 -418.018947 -418.018003 -418.058613  30.227 -1701.543364 -1711.786821 -1721.269737 -1585.068281
28249    gdb_28250             c1c2c([nH]c1O)CCO2       4.73830    1.209880    0.978990   1.6072   72.18 -0.1648  0.0536  0.2185  1147.7460  0.126375 -437.902772 -437.895118 -437.894174 -437.934720  29.331 -1636.047740 -1645.465395 -1654.355315 -1526.332811
28250    gdb_28251      [O-]C1=CC2=C(C[NH2+]C2)O1       4.56545    1.219280    0.985210  13.4634   84.54 -0.1263 -0.0149  0.1114  1141.5754  0.126449 -437.848180 -437.840845 -437.839901 -437.880144  28.215 -1601.790769 -1611.408599 -1620.298519 -1492.085880
28251    gdb_28252             c1c2c([nH]c1O)COC2       4.84418    1.167480    0.951990   2.6440   72.13 -0.1806  0.0566  0.2372  1166.3315  0.126054 -437.903569 -437.895677 -437.894733 -437.936116  29.308 -1636.547865 -1645.816172 -1654.706092 -1527.208814
28252    gdb_28253             c1c2c([nH]c1O)OCC2       4.72460    1.208320    0.975700   0.8246   71.28 -0.1556  0.0712  0.2268  1151.9910  0.125961 -437.902265 -437.894289 -437.893345 -437.934731  29.793 -1635.729593 -1644.945190 -1653.835110 -1526.339714
28253    gdb_28254             c1c2c([nH]c1O)OCO2       4.99516    1.254460    1.016320   1.7281   64.70 -0.1645  0.0400  0.2045  1078.2811  0.102348 -473.808710 -473.801452 -473.800508 -473.840167  27.802 -1440.689755 -1448.578171 -1456.282099 -1343.781658
28254    gdb_28255             c1c2c([nH]c1O)NCC2       4.62473    1.193770    0.966920   0.9719   75.75 -0.1559  0.0689  0.2248  1177.6547  0.138889 -418.026153 -418.018249 -418.017305 -418.058318  30.388 -1701.199489 -1711.348820 -1720.831736 -1584.883166
28255    gdb_28256           C1Cc2c(nc([nH]2)O)C1       4.59027    1.213860    0.979710   2.0400   75.06 -0.1877  0.0554  0.2432  1170.4523  0.139634 -418.060613 -418.053157 -418.052213 -418.092438  29.004 -1722.823449 -1733.253904 -1742.736820 -1606.293773
28256    gdb_28257              C1Cc2c(oc(n2)O)C1       4.63107    1.242290    0.999230   0.8917   71.00 -0.2068  0.0304  0.2372  1140.1114  0.127339 -437.929191 -437.922035 -437.921090 -437.960962  27.426 -1652.625900 -1662.356055 -1671.245347 -1542.799902
28257    gdb_28258             C1CNc2c1[nH]c(n2)O       4.76884    1.242500    1.003550   1.9862   71.71 -0.1666  0.0515  0.2181  1127.6142  0.128389 -434.096389 -434.089132 -434.088188 -434.127870  28.384 -1596.669040 -1606.335189 -1615.225109 -1486.300875
28258    gdb_28259                C1CNc2c1oc(n2)O       4.81087    1.270750    1.023190   1.3916   67.72 -0.1839  0.0290  0.2129  1098.0555  0.116081 -453.964097 -453.957159 -453.956215 -453.995440  26.800 -1525.925558 -1534.903329 -1543.200253 -1422.208360
28259    gdb_28260             C1COc2c1[nH]c(n2)O       4.82269    1.261260    1.015880   3.0501   67.50 -0.1779  0.0434  0.2212  1100.7187  0.115688 -453.971819 -453.964646 -453.963702 -454.003370  27.472 -1530.771182 -1539.601489 -1547.898413 -1427.184507
28260    gdb_28261                C1COc2c1oc(n2)O       4.86045    1.287180    1.032930   1.2788   63.59 -0.1945  0.0226  0.2171  1073.6270  0.103269 -473.838127 -473.831198 -473.830254 -473.869724  25.974 -1459.149188 -1467.244054 -1474.947982 -1362.328942
28261    gdb_28262           C1c2c(nc([nH]2)O)CN1       4.78807    1.211030    0.982570   2.4356   71.00 -0.1927  0.0507  0.2434  1142.8740  0.128353 -434.092168 -434.084718 -434.083774 -434.124168  28.387 -1594.020325 -1603.565364 -1612.455284 -1483.977836
28262    gdb_28263           C1c2c(nc([nH]2)O)CO1       4.94035    1.209870    0.983890   2.7951   67.72 -0.1992  0.0455  0.2448  1121.4437  0.115286 -453.969593 -453.962233 -453.961289 -454.001575  27.521 -1529.374347 -1538.087310 -1546.384234 -1426.058128
28263    gdb_28264             C1COc2c1nc([nH]2)O       4.80461    1.250000    1.005430   1.0241   66.95 -0.1719  0.0660  0.2379  1109.3251  0.115182 -453.967603 -453.960167 -453.959223 -453.999632  27.989 -1528.125605 -1536.790876 -1545.087800 -1424.838878
28264    gdb_28265           C1Oc2c(nc([nH]2)O)O1       5.09291    1.304390    1.052950   2.0436   60.09 -0.1765  0.0267  0.2031  1033.7018  0.091437 -489.873222 -489.866403 -489.865459 -489.904313  26.078 -1332.567445 -1339.842157 -1346.953089 -1241.807053
28265    gdb_28266             C1CNc2c1nc([nH]2)O       4.70347    1.236270    0.997510   1.8604   71.26 -0.1714  0.0601  0.2315  1133.8881  0.128119 -434.092802 -434.085412 -434.084468 -434.124497  28.611 -1594.418165 -1604.000855 -1612.890775 -1484.184287
28266    gdb_28267                C1CNc2c1nc(o2)O       4.77324    1.266800    1.017390   3.2378   67.57 -0.1817  0.0370  0.2186  1103.1064  0.115448 -453.958511 -453.951277 -453.950333 -453.990253  27.340 -1522.420293 -1531.212321 -1539.509245 -1418.953471
28267    gdb_28268                C1COc2c1nc(o2)O       4.82751    1.283040    1.026960   2.1046   63.06 -0.1890  0.0372  0.2263  1078.8313  0.102402 -473.832294 -473.824935 -473.823991 -473.864850  26.722 -1455.488928 -1463.313965 -1471.017893 -1359.270463
28268    gdb_28269              C1Oc2c(oc(n2)O)O1       5.14754    1.332580    1.072230   0.3949   56.19 -0.1898  0.0101  0.1999  1006.7665  0.078728 -509.736156 -509.729482 -509.728538 -509.767280  24.918 -1258.828235 -1265.305383 -1271.823319 -1174.826115
28269    gdb_28270                 CC1=Cc2cccn2C1       4.94936    1.234330    1.000220   2.2131   90.03 -0.1789 -0.0057  0.1732  1181.5068  0.150109 -364.868613 -364.861115 -364.860171 -364.900361  29.511 -1887.621746 -1898.915653 -1908.991565 -1764.922401
28270    gdb_28271                 CC1=Cc2cncn2C1       5.13181    1.229650    1.004350   4.3727   84.60 -0.1969 -0.0166  0.1803  1156.8677  0.139082 -380.925698 -380.918442 -380.917498 -380.957309  28.042 -1774.838925 -1785.395509 -1794.878425 -1658.430986
28271    gdb_28272                 CC1=Cc2nccn2C1       5.03456    1.258650    1.019680   4.2232   84.11 -0.1972 -0.0184  0.1788  1146.6536  0.138870 -380.927713 -380.920423 -380.919479 -380.959349  28.194 -1776.103356 -1786.638605 -1796.121521 -1659.711104
28272    gdb_28273              CC1=Cc2c[nH]cc2C1       4.92355    1.185570    0.966860   1.3879   88.73 -0.1816  0.0162  0.1978  1209.6648  0.150123 -364.865841 -364.858225 -364.857281 -364.897528  30.366 -1885.882291 -1897.102152 -1907.178064 -1763.144668
28273    gdb_28274                 CC1=Cc2cocc2C1       5.01320    1.183120    0.968630   1.5970   83.88 -0.2007 -0.0019  0.1988  1189.4342  0.137828 -384.733048 -384.725772 -384.724828 -384.764565  28.753 -1814.824426 -1825.369088 -1834.852004 -1698.717691
28274    gdb_28275            Cc1[nH]c2c[nH]cc2n1       5.25149    1.270200    1.029370   3.2156   79.91 -0.1781  0.0205  0.1986  1119.0573  0.127267 -396.982955 -396.975360 -396.974415 -397.014774  29.385 -1662.164037 -1671.618715 -1680.508008 -1552.263993
28275    gdb_28276               Cc1nc2c[nH]cc2o1       5.31515    1.299340    1.050910   2.1523   75.43 -0.1982  0.0054  0.2036  1087.8934  0.115231 -416.855137 -416.848020 -416.847076 -416.886580  27.531 -1594.228030 -1603.094105 -1611.391029 -1490.829607
28276    gdb_28277               Cc1[nH]c2cocc2n1       5.35682    1.267550    1.031600   3.6641   75.30 -0.1942 -0.0037  0.1906  1099.3144  0.114842 -416.847457 -416.840212 -416.839268 -416.879082  27.773 -1589.408761 -1598.194514 -1606.491438 -1486.124545
28277    gdb_28278                  Cc1nc2cocc2o1       5.41987    1.296820    1.053280   1.4732   70.96 -0.2158 -0.0184  0.1974  1068.4017  0.102762 -436.718233 -436.711455 -436.710511 -436.749492  25.948 -1520.590476 -1528.780724 -1536.484652 -1423.814156
28278    gdb_28279           c1c2c(c[nH]1)oc(n2)N       5.37893    1.322030    1.062190   1.7378   71.40 -0.1866  0.0285  0.2151  1046.1565  0.104675 -432.908173 -432.901326 -432.900381 -432.939025  27.370 -1478.904426 -1487.050748 -1494.754048 -1381.512519
28279    gdb_28280           c1c2c(co1)nc([nH]2)N       5.40964    1.288100    1.042440   4.0189   71.64 -0.1900  0.0130  0.2030  1057.5589  0.104627 -432.900319 -432.893551 -432.892607 -432.931103  27.175 -1473.975970 -1482.171865 -1489.875793 -1376.541393
28280    gdb_28281              c1c2c(co1)oc(n2)N       5.48230    1.321350    1.065500   2.8148   67.31 -0.2042  0.0058  0.2100  1025.7982  0.092315 -452.773141 -452.766699 -452.765755 -452.803725  25.731 -1406.441569 -1413.953480 -1421.064412 -1315.619054
28281    gdb_28282              CC1=CN2C3CC3C2=C1       4.91594    1.231970    1.113840   1.5467   84.60 -0.1951  0.0227  0.2178  1133.9826  0.149271 -364.786129 -364.778724 -364.777779 -364.817900  29.330 -1835.862293 -1847.214559 -1857.289843 -1713.177381
28282    gdb_28283              CC1=CN2C3CC3C2=N1       4.98150    1.278850    1.157820   3.0460   79.54 -0.2109  0.0080  0.2189  1088.1764  0.137791 -380.846452 -380.839248 -380.838304 -380.878052  28.163 -1725.111347 -1735.700562 -1745.183478 -1608.696505
28283    gdb_28284              NC1=CN2C3CC3C2=C1       4.87754    1.260810    1.139640   2.0038   81.03 -0.1767  0.0214  0.1981  1084.4244  0.138532 -380.831139 -380.824005 -380.823061 -380.862335  29.105 -1715.502302 -1726.135442 -1735.618358 -1598.833946
28284    gdb_28285              NC1=CN2C3CC3C2=N1       4.94768    1.313850    1.188070   2.8492   76.17 -0.1851  0.0062  0.1913  1037.5910  0.127203 -396.895376 -396.888497 -396.887553 -396.926350  27.853 -1607.207426 -1617.111401 -1626.001321 -1496.777137
28285    gdb_28286              OC1=CN2C3CC3C2=C1       4.91350    1.261640    1.140110   1.8887   76.29 -0.1879  0.0159  0.2038  1059.7981  0.125947 -400.708914 -400.701950 -400.701006 -400.740025  28.120 -1651.075953 -1660.927217 -1669.817137 -1541.091823
28286    gdb_28287              OC1=CN2C3CC3C2=N1       4.99623    1.315230    1.189170   2.7355   71.45 -0.2000 -0.0011  0.1989  1013.4319  0.114944 -416.775990 -416.769422 -416.768477 -416.806760  26.510 -1544.562575 -1553.773152 -1562.069449 -1440.741839
28287    gdb_28288                 CC1=Cn2cccc2C1       4.93431    1.233780    0.999150   1.9378   88.09 -0.1947  0.0033  0.1980  1183.0170  0.149866 -364.865753 -364.858271 -364.857327 -364.897416  29.695 -1885.827070 -1897.131017 -1907.206929 -1763.074387
28288    gdb_28289                 CC1=Cn2ccnc2C1       5.03937    1.255760    1.017880   3.6407   82.49 -0.2075 -0.0089  0.1986  1148.6247  0.138496 -380.924533 -380.917245 -380.916301 -380.956084  28.453 -1774.107878 -1784.644381 -1794.127297 -1657.662287
28289    gdb_28290                  Cc1cn2ccnc2o1       5.32241    1.337380    1.075970   4.4358   74.13 -0.2152  0.0088  0.2240  1070.7825  0.115021 -416.853192 -416.846257 -416.845312 -416.884447  26.754 -1593.007525 -1601.987806 -1610.284103 -1489.491130
28290    gdb_28291                 CC1=Cn2cncc2C1       5.11670    1.229410    1.003500   4.2433   82.82 -0.2124 -0.0095  0.2029  1158.1090  0.138824 -380.922686 -380.915441 -380.914497 -380.954233  28.213 -1772.948868 -1783.512355 -1792.995271 -1656.500768
28291    gdb_28292                c1cn2cc(oc2n1)N       5.39579    1.355720    1.084990   5.0915   70.27 -0.2002  0.0276  0.2277  1031.8322  0.103977 -432.898142 -432.891263 -432.890319 -432.929248  26.791 -1472.609883 -1480.736125 -1488.440053 -1375.377364
28292    gdb_28293               Cc1cc2n(c1)C=CC2       4.94975    1.227060    0.995380   1.2828   87.90 -0.1928  0.0022  0.1950  1190.3990  0.149611 -364.863747 -364.856120 -364.855175 -364.895762  29.870 -1884.568287 -1895.781245 -1905.856530 -1762.036487
28293    gdb_28294               Cc1cn2c(n1)CC=C2       5.03857    1.271080    1.027910   2.9316   82.53 -0.2043 -0.0101  0.1942  1145.7537  0.138192 -380.925274 -380.917867 -380.916923 -380.957095  28.670 -1774.572862 -1785.034692 -1794.517608 -1658.296699
28294    gdb_28295               Cc1cn2cc[nH]c2n1       5.25607    1.305980    1.052880   3.1433   78.24 -0.1917  0.0289  0.2205  1102.5500  0.127008 -396.984695 -396.977247 -396.976302 -397.016394  28.771 -1663.255903 -1672.802825 -1681.692117 -1553.280558
28295    gdb_28296                  Cc1cn2ccoc2n1       5.32216    1.321220    1.065440   3.8064   73.82 -0.2130  0.0059  0.2190  1078.2259  0.114818 -416.850145 -416.843142 -416.842198 -416.881553  26.935 -1591.095505 -1600.033116 -1608.330040 -1487.675119
28296    gdb_28297               c1c(cn2c1CC=C2)N       5.01452    1.238620    1.000760   1.3380   84.68 -0.1681  0.0058  0.1738  1151.3367  0.138730 -380.907546 -380.900077 -380.899133 -380.939119  29.837 -1763.448382 -1773.871307 -1783.354223 -1647.016597
28297    gdb_28298               c1c(nc2n1C=CC2)N       5.10670    1.286720    1.035680   2.5108   79.35 -0.1768 -0.0070  0.1698  1105.6805  0.127425 -396.972790 -396.965593 -396.964648 -397.004106  28.556 -1655.785408 -1665.489835 -1674.379127 -1545.569727
28298    gdb_28299             c1cn2cc(nc2[nH]1)N       5.32638    1.323050    1.061200   2.6276   75.02 -0.1709  0.0361  0.2070  1062.7491  0.116273 -413.032649 -413.025407 -413.024463 -413.063841  28.681 -1544.743298 -1553.530306 -1561.827230 -1440.827180
28299    gdb_28300                c1coc2n1cc(n2)N       5.39263    1.339710    1.074470   3.3849   70.84 -0.1845  0.0124  0.1969  1038.2026  0.104012 -432.898227 -432.891405 -432.890461 -432.929172  26.905 -1472.663222 -1480.825231 -1488.529159 -1375.329673
28300    gdb_28301               c1c(cn2c1CC=C2)O       5.04836    1.239660    1.001400   1.6886   79.42 -0.1794  0.0009  0.1803  1125.2109  0.126132 -400.785415 -400.778128 -400.777184 -400.816861  28.884 -1699.081019 -1708.729597 -1717.619517 -1589.307105
28301    gdb_28302               c1c(nc2n1C=CC2)O       5.14653    1.289870    1.037980   2.6939   74.21 -0.1906 -0.0129  0.1777  1079.1260  0.115215 -416.853690 -416.846869 -416.845925 -416.884678  27.218 -1593.320025 -1602.371842 -1610.668766 -1489.636085
28302    gdb_28303             c1cn2cc(nc2[nH]1)O       5.36898    1.326450    1.063660   3.5045   69.87 -0.1833  0.0312  0.2144  1036.4899  0.104085 -432.913640 -432.906773 -432.905829 -432.944520  27.319 -1482.335018 -1490.468789 -1498.172717 -1384.960681
28303    gdb_28304                c1coc2n1cc(n2)O       5.43680    1.343120    1.077040   3.0657   65.69 -0.1993  0.0066  0.2059  1012.1633  0.091817 -452.778679 -452.772226 -452.771282 -452.809327  25.514 -1409.916714 -1417.421722 -1424.532654 -1319.134360
28304    gdb_28305               Cc1cc2n(c1)CC=C2       4.95030    1.228510    0.996450   1.6211   89.46 -0.1813 -0.0083  0.1729  1188.6818  0.149938 -364.866113 -364.858497 -364.857553 -364.898178  29.656 -1886.052973 -1897.272834 -1907.348746 -1763.552549
28305    gdb_28306               Cc1cn2c(n1)C=CC2       5.03500    1.272580    1.028840   3.5130   84.06 -0.1969 -0.0212  0.1757  1144.6970  0.138646 -380.927910 -380.920549 -380.919605 -380.959721  28.369 -1776.226975 -1786.717671 -1796.200587 -1659.944538
28306    gdb_28307               c1c(cn2c1C=CC2)N       5.01617    1.239760    1.001670   1.6869   86.01 -0.1652 -0.0065  0.1588  1149.8176  0.139011 -380.909631 -380.902151 -380.901207 -380.941303  29.623 -1764.756738 -1775.172760 -1784.655676 -1648.387077
28307    gdb_28308               c1c(nc2n1CC=C2)N       5.10433    1.287890    1.036490   3.1059   81.04 -0.1739 -0.0190  0.1548  1104.8099  0.127864 -396.975461 -396.968301 -396.967357 -397.006799  28.246 -1657.461485 -1667.189129 -1676.079049 -1547.259609
28308    gdb_28309               c1c(cn2c1C=CC2)O       5.05039    1.240980    1.002430   1.6087   81.08 -0.1740 -0.0108  0.1632  1123.5730  0.126435 -400.787819 -400.780542 -400.779597 -400.819307  28.682 -1700.589551 -1710.244404 -1719.133697 -1590.841992
28309    gdb_28310               c1c(nc2n1CC=C2)O       5.14367    1.291450    1.038980   3.1035   76.09 -0.1858 -0.0248  0.1610  1078.0418  0.115661 -416.856663 -416.849883 -416.848938 -416.887660  26.922 -1595.185609 -1604.263154 -1612.559451 -1491.507317
28310    gdb_28311                Cc1c(cn2c1CC2)N       3.04553    1.455950    1.012500   1.7931   86.08 -0.1708  0.0494  0.2202  1183.8142  0.160753 -382.071385 -382.062649 -382.061705 -382.104626  32.858 -1865.916209 -1877.321185 -1887.990093 -1737.160148
28311    gdb_28312                Cc1c(cn2c1CC2)O       3.05847    1.457860    1.012660   2.0668   81.49 -0.1811  0.0461  0.2271  1162.1669  0.148038 -401.949411 -401.940730 -401.939786 -401.982837  31.993 -1801.647365 -1812.198301 -1822.274213 -1679.744957
28312    gdb_28313                Cc1cn2c(c1C)CC2       3.03067    1.422250    0.992750   1.6905   89.53 -0.1886  0.0597  0.2483  1229.1355  0.171304 -366.027519 -366.018387 -366.017443 -366.062100  33.195 -1986.994071 -1999.039734 -2010.301638 -1852.701497
28313    gdb_28314                Cc1cn2c(c1N)CC2       3.11211    1.436300    1.008060   1.3505   86.23 -0.1694  0.0521  0.2215  1191.7555  0.160767 -382.070115 -382.061312 -382.060368 -382.103533  32.824 -1865.119273 -1876.482206 -1887.151114 -1736.474280
28314    gdb_28315                Cc1cn2c(c1O)CC2       3.15603    1.432980    1.007760   1.3940   82.05 -0.1797  0.0506  0.2303  1173.7135  0.148021 -401.947884 -401.939154 -401.938210 -401.981422  32.016 -1800.689159 -1811.209347 -1821.285259 -1678.857031
28315    gdb_28316              c1c(c(c2n1CC2)N)O       3.20586    1.450110    1.024130   3.4015   77.49 -0.1802  0.0395  0.2197  1129.7099  0.138182 -417.994832 -417.986807 -417.985863 -418.027253  30.735 -1681.545280 -1691.618682 -1701.101598 -1565.389599
28316    gdb_28317              c1c(c(c2n1CC2)N)N       3.15119    1.461910    1.026950   1.3328   82.53 -0.1709  0.0471  0.2180  1148.1957  0.150254 -398.114992 -398.106519 -398.105575 -398.147966  32.234 -1744.675823 -1755.356654 -1765.432566 -1622.129590
28317    gdb_28318                NC1=CN2CCC2=C1O       3.17973    1.469030    1.032710   1.7266   78.56 -0.1739  0.0364  0.2103  1124.9744  0.137494 -417.991273 -417.982919 -417.981975 -418.023894  31.669 -1679.311975 -1689.178927 -1698.661843 -1563.281796
28318    gdb_28319              c1c(c(c2n1CC2)O)O       3.21648    1.468790    1.033150   2.4800   73.83 -0.1837  0.0395  0.2232  1103.7631  0.124958 -437.870027 -437.861877 -437.860933 -437.902546  30.655 -1615.499958 -1624.606368 -1633.496288 -1506.143337
28319    gdb_28320                Cc1cc2n(c1)CCC2       4.51381    1.175570    0.960080   1.9813   88.15 -0.1875  0.0554  0.2429  1265.0680  0.173945 -366.070941 -366.062852 -366.061908 -366.103593  31.153 -2014.241767 -2026.941921 -2038.203825 -1878.738728
28320    gdb_28321                Cc1cn2c(n1)CCC2       4.58036    1.216240    0.989100   3.5031   83.34 -0.2024  0.0441  0.2466  1220.9111  0.162665 -382.134297 -382.126417 -382.125473 -382.166796  29.922 -1905.394055 -1917.336179 -1928.005087 -1776.172382
28321    gdb_28322                Cc1cc2n(c1)CCN2       4.67629    1.196220    0.975950   2.5029   84.66 -0.1659  0.0622  0.2281  1227.8470  0.162456 -382.107708 -382.099724 -382.098780 -382.140108  30.831 -1888.709219 -1900.586082 -1911.254990 -1759.425422
28322    gdb_28323                Cc1cc2n(c1)CCO2       4.73269    1.211280    0.985850   2.7127   80.30 -0.1779  0.0548  0.2328  1201.7288  0.149756 -401.983269 -401.975379 -401.974435 -402.015735  29.868 -1822.893565 -1833.940861 -1844.016773 -1700.388748
28323    gdb_28324                Cc1cn2c(n1)OCC2       4.80443    1.258020    1.018850   4.5448   75.44 -0.1959  0.0450  0.2409  1156.9975  0.138611 -418.048641 -418.040981 -418.040036 -418.080967  28.484 -1715.310912 -1725.613354 -1735.095643 -1599.095617
28324    gdb_28325                c1c(cn2c1CCC2)N       4.57099    1.185680    0.964340   1.8405   84.70 -0.1663  0.0574  0.2236  1225.5203  0.163072 -382.114592 -382.106652 -382.105708 -382.146839  31.079 -1893.028991 -1904.933464 -1915.602372 -1763.649185
28325    gdb_28326                c1c(nc2n1CCC2)N       4.63717    1.230250    0.995710   3.0639   80.06 -0.1751  0.0454  0.2204  1180.2831  0.151942 -398.181825 -398.174162 -398.173218 -398.213821  29.744 -1786.614132 -1797.803245 -1807.879157 -1663.454195
28326    gdb_28327                c1c(cn2c1NCC2)N       4.73782    1.207810    0.981730   2.6268   81.06 -0.1538  0.0659  0.2198  1187.4036  0.151565 -398.151330 -398.143490 -398.142546 -398.183370  30.765 -1767.478245 -1778.556289 -1788.632201 -1644.345919
28327    gdb_28328                c1c(cn2c1OCC2)N       4.78950    1.225060    0.993720   2.5017   76.71 -0.1636  0.0586  0.2222  1159.9274  0.138935 -418.027072 -418.019369 -418.018425 -418.059103  29.762 -1701.776170 -1712.051630 -1721.534546 -1585.375761
28328    gdb_28329                c1c(nc2n1CCO2)N       4.86057    1.276210    1.029020   3.9780   71.89 -0.1729  0.0493  0.2221  1114.3910  0.127841 -434.095964 -434.088504 -434.087560 -434.127837  28.372 -1596.402349 -1605.941113 -1614.831033 -1486.280167
28329    gdb_28330                c1c(cn2c1CCC2)O       4.59850    1.186400    0.964730   2.1929   79.92 -0.1770  0.0524  0.2294  1198.8777  0.150522 -401.992886 -401.985158 -401.984213 -402.024941  30.117 -1828.928319 -1840.077271 -1850.152556 -1706.165596
28330    gdb_28331                c1c(nc2n1CCC2)O       4.66930    1.233000    0.997560   3.3025   75.33 -0.1886  0.0390  0.2276  1153.2060  0.139754 -418.063136 -418.055848 -418.054904 -418.094804  28.418 -1724.406655 -1734.942531 -1744.425447 -1607.778459
28331    gdb_28332                c1c(cn2c1NCC2)O       4.76704    1.208290    0.981860   2.7653   76.26 -0.1613  0.0618  0.2231  1161.1386  0.138981 -418.029573 -418.021903 -418.020959 -418.061500  29.836 -1703.345570 -1713.641738 -1723.124654 -1586.879900
28332    gdb_28333                c1c(nc2n1CCN2)O       4.84605    1.259570    1.018200   3.7683   71.56 -0.1731  0.0527  0.2258  1114.2306  0.128302 -434.102718 -434.095520 -434.094576 -434.134201  28.081 -1600.640545 -1610.343716 -1619.233636 -1490.273634
28333    gdb_28334                c1c(cn2c1OCC2)O       4.82094    1.225110    0.993360   2.1710   71.96 -0.1719  0.0548  0.2266  1134.2374  0.126296 -437.905065 -437.897502 -437.896558 -437.937037  28.855 -1637.486618 -1646.961376 -1655.851296 -1527.786750
28334    gdb_28335                c1c(nc2n1CCO2)O       4.89531    1.278610    1.030580   3.9011   67.23 -0.1853  0.0447  0.2300  1088.1244  0.115640 -453.976832 -453.969737 -453.968793 -454.008391  27.035 -1533.916885 -1542.796137 -1551.093061 -1430.335229
28335    gdb_28336             CC1=CC=C(C)C(=N)O1       3.13564    1.371840    0.965650   3.1198   87.16 -0.2028 -0.0355  0.1673  1221.9597  0.147660 -402.004360 -401.995767 -401.994823 -402.037395  32.445 -1836.128357 -1846.734514 -1856.810426 -1713.980593
28336    gdb_28337              Cc1ccc([nH]c1=O)C       3.13480    1.339610    0.949520   3.9721   85.43 -0.2050 -0.0275  0.1775  1234.4436  0.148634 -402.042954 -402.034355 -402.033411 -402.076069  32.251 -1860.346439 -1870.948831 -1881.024743 -1738.248876
28337    gdb_28338                 Cc1ccc(oc1=O)C       3.17187    1.372850    0.969580   4.1273   81.70 -0.2226 -0.0466  0.1760  1202.5813  0.135392 -421.908836 -421.900334 -421.899390 -421.941904  31.499 -1788.457126 -1798.231834 -1807.714750 -1673.067633
28338    gdb_28339             CC1=CC=C(N)C(=N)O1       3.19456    1.393720    0.977060   2.2473   85.61 -0.1809 -0.0226  0.1583  1182.1393  0.137013 -418.057239 -418.048944 -418.048000 -418.089738  32.244 -1720.706234 -1730.610209 -1740.093125 -1604.599499
28339    gdb_28340            Cc1ccc(c(=O)[nH]1)N       3.19982    1.359030    0.960390   3.0471   83.89 -0.1815 -0.0150  0.1665  1194.6149  0.138110 -418.095503 -418.087278 -418.086334 -418.127929  31.954 -1744.717238 -1754.665139 -1764.148055 -1628.564695
28340    gdb_28341               Cc1ccc(c(=O)o1)N       3.22910    1.396880    0.981820   3.6924   80.17 -0.1955 -0.0350  0.1605  1162.0434  0.124843 -437.960474 -437.952318 -437.951374 -437.992913  31.212 -1672.256264 -1681.358910 -1690.248830 -1562.849443
28341    gdb_28342              Cc1ccc([nH]c1=O)N       3.16107    1.356600    0.955890   4.9872   82.68 -0.1908 -0.0153  0.1755  1196.6200  0.137716 -418.093019 -418.084614 -418.083669 -418.125712  32.194 -1743.158506 -1752.993455 -1762.475743 -1627.173508
28342    gdb_28343               CC1=CC=C(N)OC1=N       3.15426    1.395170    0.973830   4.2285   85.05 -0.1845 -0.0209  0.1637  1182.6877  0.136762 -418.057413 -418.049011 -418.048067 -418.090055  32.423 -1720.815421 -1730.652252 -1740.135168 -1604.798419
28343    gdb_28344                 Cc1ccc(oc1=O)N       3.18935    1.394820    0.976830   4.8398   79.75 -0.1991 -0.0313  0.1678  1164.0409  0.124487 -437.963900 -437.955580 -437.954636 -437.996566  31.561 -1674.406110 -1683.405844 -1692.295764 -1565.141733
28344    gdb_28345             CC1=CC=C(O)C(=N)O1       3.24905    1.396880    0.982840   2.8732   79.92 -0.1979 -0.0328  0.1651  1156.2481  0.125005 -437.938445 -437.930571 -437.929627 -437.970656  30.391 -1658.432868 -1667.712472 -1676.602392 -1548.882975
28345    gdb_28346               Cc1ccc(c(=O)o1)O       3.27014    1.402210    0.987400   3.4444   74.47 -0.2148 -0.0464  0.1684  1136.4347  0.112852 -457.840191 -457.832450 -457.831505 -457.872358  29.384 -1609.048538 -1617.523047 -1625.819343 -1506.208598
28346    gdb_28347              Cc1ccc([nH]c1=O)O       3.17383    1.355480    0.955380   3.0975   77.48 -0.2000 -0.0212  0.1788  1173.7912  0.124643 -437.967880 -437.959374 -437.958429 -438.001087  31.372 -1676.903596 -1685.786613 -1694.675906 -1567.978701
28347    gdb_28348               CC1=CC=C(O)OC1=N       3.16351    1.397390    0.975020   2.0175   79.38 -0.1973 -0.0298  0.1675  1159.1065  0.124447 -437.935809 -437.927704 -437.926760 -437.968271  31.011 -1656.778755 -1665.913403 -1674.803323 -1547.386366
28348    gdb_28349                 Cc1ccc(oc1=O)O       3.19928    1.396020    0.977750   2.7110   74.13 -0.2144 -0.0421  0.1723  1141.0282  0.112296 -457.842171 -457.834207 -457.833262 -457.874626  29.953 -1610.291005 -1618.625580 -1626.921877 -1507.631788
28349    gdb_28350             CC1=CN=C(C)C(=N)O1       3.16250    1.408580    0.986350   2.6865   83.32 -0.2200 -0.0553  0.1647  1186.5928  0.135580 -418.050554 -418.042040 -418.041096 -418.083657  31.638 -1716.511336 -1726.277887 -1735.760803 -1600.783617
28350    gdb_28351            Cc1cnc(c(=O)[nH]1)C       3.15902    1.376750    0.970340   3.8493   82.03 -0.2187 -0.0472  0.1715  1198.3605  0.136574 -418.088016 -418.079526 -418.078582 -418.121099  31.444 -1740.019079 -1749.800689 -1759.283605 -1624.278809
28351    gdb_28352               Cc1cnc(c(=O)o1)C       3.19401    1.411010    0.990610   2.9080   78.21 -0.2387 -0.0684  0.1703  1167.1160  0.123330 -437.952657 -437.944272 -437.943328 -437.985694  30.686 -1667.351026 -1676.309972 -1685.199892 -1558.319455
28352    gdb_28353             CC1=CN=C(N)C(=N)O1       3.21075    1.440680    1.000890   0.9013   80.72 -0.1966 -0.0352  0.1614  1144.1199  0.125144 -434.113968 -434.105640 -434.104696 -434.146630  31.523 -1607.700021 -1616.694107 -1625.584027 -1498.072943
28353    gdb_28354            Cc1cnc(c(=O)[nH]1)N       3.21506    1.405010    0.984030   2.0823   79.57 -0.1940 -0.0273  0.1667  1156.1049  0.126257 -434.150281 -434.142091 -434.141147 -434.182699  31.268 -1630.486755 -1639.567438 -1648.457358 -1520.706566
28354    gdb_28355               Cc1cnc(c(=O)o1)N       3.23976    1.444850    1.005710   1.7919   75.64 -0.2101 -0.0491  0.1609  1124.1721  0.112953 -454.014813 -454.006648 -454.005703 -454.047337  30.548 -1557.750304 -1565.958122 -1574.254419 -1454.774195
28355    gdb_28356              Cc1cnc([nH]c1=O)N       3.21365    1.392170    0.978010   3.6719   77.09 -0.2149 -0.0218  0.1931  1158.5804  0.126470 -434.158195 -434.150016 -434.149072 -434.190752  30.930 -1635.452861 -1644.540447 -1653.430367 -1525.759896
28356    gdb_28357               CC1=CN=C(N)OC1=N       3.20256    1.432950    0.996460   3.1312   78.99 -0.2075 -0.0268  0.1807  1145.0133  0.125519 -434.125158 -434.116923 -434.115979 -434.157713  31.260 -1614.721847 -1623.774291 -1632.664211 -1505.027626
28357    gdb_28358                 Cc1cnc(oc1=O)N       3.23790    1.432430    0.999430   3.2552   73.70 -0.2233 -0.0382  0.1851  1126.4793  0.113093 -454.030583 -454.022333 -454.021389 -454.063285  30.496 -1567.646121 -1575.800601 -1584.097525 -1464.781709
28358    gdb_28359             CC1=CN=C(O)C(=N)N1       3.16635    1.408160    0.980650   2.5978   79.45 -0.1931 -0.0314  0.1617  1157.0735  0.126410 -434.122502 -434.114550 -434.113605 -434.154836  30.595 -1613.055183 -1622.285213 -1631.174505 -1503.222282
28359    gdb_28360             CC1=CN=C(O)C(=N)O1       3.17504    1.445070    0.999240   3.0234   75.67 -0.2143 -0.0479  0.1663  1127.3320  0.113067 -453.984941 -453.977082 -453.976138 -454.017386  29.625 -1539.005356 -1547.405191 -1555.702115 -1435.979673
28360    gdb_28361               Cc1cnc(c(=O)o1)O       3.20067    1.448600    1.003460   3.8403   70.49 -0.2309 -0.0622  0.1687  1108.1186  0.100873 -473.886452 -473.878750 -473.877805 -473.918758  28.676 -1489.473560 -1497.083362 -1504.786662 -1393.098218
28361    gdb_28362               CC1=CN=C(O)NC1=N       3.21067    1.395150    0.978360   2.5887   77.23 -0.2078 -0.0186  0.1893  1152.8068  0.126580 -434.132955 -434.125068 -434.124124 -434.165189  30.327 -1619.614534 -1628.885352 -1637.775272 -1509.718883
28362    gdb_28363              Cc1cnc([nH]c1=O)O       3.23363    1.398990    0.982390   2.7146   71.71 -0.2285 -0.0294  0.1991  1132.6715  0.114472 -454.040519 -454.032751 -454.031807 -454.072816  29.189 -1573.881051 -1582.337990 -1590.634914 -1470.762497
28363    gdb_28364               CC1=CN=C(O)OC1=N       3.23314    1.433090    0.999040   2.0095   73.57 -0.2235 -0.0378  0.1857  1122.3309  0.113626 -454.002301 -453.994524 -453.993579 -454.034599  29.291 -1549.898912 -1558.350203 -1566.646500 -1446.780985
28364    gdb_28365                 Cc1cnc(oc1=O)O       3.24864    1.432810    1.000400   0.6670   68.29 -0.2438 -0.0532  0.1906  1104.9645  0.101103 -473.903594 -473.895848 -473.894904 -473.935961  28.575 -1500.230319 -1507.812511 -1515.516439 -1403.893255
28365    gdb_28366             CC1=NC=C(C)C(=N)O1       3.18290    1.402350    0.985260   1.5250   81.58 -0.2264 -0.0450  0.1814  1186.8029  0.135971 -418.064961 -418.056430 -418.055485 -418.098120  31.468 -1725.551859 -1735.307741 -1744.790030 -1609.859279
28366    gdb_28367              Cc1cnc([nH]c1=O)C       3.18419    1.369010    0.968850   2.4051   79.96 -0.2307 -0.0366  0.1941  1198.8372  0.136980 -418.101025 -418.092502 -418.091558 -418.134317  31.181 -1748.182343 -1757.943246 -1767.426162 -1632.573223
28367    gdb_28368                 Cc1cnc(oc1=O)C       3.21980    1.402610    0.988910   2.2418   76.20 -0.2488 -0.0568  0.1920  1167.8749  0.123690 -437.968408 -437.959961 -437.959017 -438.001624  30.534 -1677.234921 -1686.154961 -1695.044881 -1568.315673
28368    gdb_28369             CC1=NC=C(N)C(=N)O1       3.25499    1.422940    0.997070   0.8421   80.42 -0.1984 -0.0322  0.1662  1147.2843  0.125279 -434.116542 -434.108323 -434.107379 -434.149113  31.302 -1609.315229 -1618.377714 -1627.267634 -1499.631048
28369    gdb_28370            Cc1[nH]c(=O)c(cn1)N       3.26384    1.386670    0.979970   1.5059   78.80 -0.1990 -0.0243  0.1747  1159.4961  0.126402 -434.152073 -434.143937 -434.142993 -434.184590  30.935 -1631.611251 -1640.725819 -1649.615739 -1521.893185
28370    gdb_28371               Cc1ncc(c(=O)o1)N       3.29026    1.425480    1.001610   2.1184   75.06 -0.2132 -0.0453  0.1679  1127.6150  0.113048 -454.018785 -454.010688 -454.009744 -454.051327  30.313 -1560.242770 -1568.493258 -1576.790182 -1457.277956
28371    gdb_28372            Cc1c(=O)[nH]c(cn1)N       3.18427    1.395130    0.977170   4.9928   79.73 -0.2034 -0.0372  0.1662  1160.7734  0.125594 -434.137436 -434.129136 -434.128192 -434.170133  31.359 -1622.426402 -1631.438059 -1640.327979 -1512.821288
28372    gdb_28373               CC1=NC=C(N)OC1=N       3.18091    1.433600    0.995080   4.1825   81.92 -0.1986 -0.0428  0.1558  1147.5010  0.124638 -434.102561 -434.094242 -434.093298 -434.135274  31.595 -1600.542026 -1609.541760 -1618.431680 -1490.946951
28373    gdb_28374               Cc1c(=O)oc(cn1)N       3.21234    1.434960    0.998580   4.2729   77.07 -0.2115 -0.0550  0.1565  1128.5859  0.112301 -454.006724 -453.998514 -453.997570 -454.039369  30.768 -1552.674384 -1560.853964 -1569.150888 -1449.774203
28374    gdb_28375             CC1=NC=C(O)C(=N)N1       3.20368    1.391660    0.976110   1.6015   78.19 -0.2000 -0.0232  0.1768  1159.9696  0.126108 -434.120982 -434.112852 -434.111908 -434.153592  30.815 -1612.101369 -1621.219702 -1630.109622 -1502.441661
28375    gdb_28376             CC1=NC=C(O)C(=N)O1       3.20682    1.428450    0.994330   2.1405   74.99 -0.2164 -0.0402  0.1762  1130.4715  0.112647 -453.984434 -453.976401 -453.975457 -454.017033  30.048 -1538.687209 -1546.977857 -1555.274781 -1435.758162
28376    gdb_28377               Cc1ncc(c(=O)o1)O       3.33110    1.430030    1.006750   1.6948   69.48 -0.2359 -0.0573  0.1786  1102.9618  0.100982 -473.896749 -473.889044 -473.888100 -473.929046  28.557 -1495.935020 -1503.542939 -1511.246867 -1399.554030
28377    gdb_28378               CC1=NC=C(O)NC1=N       3.17966    1.395480    0.975610   4.2200   79.50 -0.1961 -0.0307  0.1653  1155.9232  0.125214 -434.108770 -434.100621 -434.099677 -434.141225  31.304 -1604.438229 -1613.544640 -1622.434560 -1494.681257
28378    gdb_28379               CC1=NC=C(O)OC1=N       3.18935    1.435950    0.996180   2.6972   76.10 -0.2126 -0.0521  0.1605  1124.3528  0.112188 -453.979793 -453.971728 -453.970783 -454.012354  30.284 -1535.774939 -1544.045508 -1552.341804 -1432.822048
28379    gdb_28380               Cc1c(=O)oc(cn1)O       3.22108    1.436590    0.999590   1.9539   71.28 -0.2284 -0.0663  0.1621  1105.9015  0.100015 -473.883690 -473.875799 -473.874855 -473.916175  29.225 -1487.740380 -1495.231583 -1502.935511 -1391.477362
28380    gdb_28381             NC1=CC=C(N)C(=N)O1       3.21611    1.412690    0.983590   2.9782   82.73 -0.1659 -0.0145  0.1513  1145.2600  0.126107 -434.106243 -434.098076 -434.097132 -434.138492  32.112 -1602.852514 -1611.947629 -1620.837549 -1492.966275
28381    gdb_28382            c1cc([nH]c(=O)c1N)N       3.22669    1.372650    0.965770   4.2930   80.46 -0.1712 -0.0093  0.1619  1158.8317  0.127239 -434.142427 -434.134385 -434.133441 -434.174489  31.730 -1625.558299 -1634.731854 -1643.621774 -1515.554717
28382    gdb_28383               c1cc(oc(=O)c1N)N       3.24934    1.415000    0.987710   3.9688   77.53 -0.1780 -0.0270  0.1510  1125.7049  0.113904 -454.011110 -454.003078 -454.002134 -454.043270  31.147 -1555.426639 -1563.717915 -1572.014839 -1452.222116
28383    gdb_28384     NC1=CC=C([O-])C(=[NH2+])N1       3.21645    1.371740    0.967150   5.9511   82.10 -0.1652 -0.0184  0.1468  1157.1931  0.126429 -434.111874 -434.103666 -434.102722 -434.144370  31.707 -1606.386017 -1615.455405 -1624.345325 -1496.654773
28384    gdb_28385             NC1=CC=C(O)C(=N)O1       3.26801    1.417490    0.989690   4.1387   77.42 -0.1792 -0.0225  0.1568  1118.8994  0.113976 -453.987986 -453.980222 -453.979278 -454.019918  30.502 -1540.916120 -1549.375569 -1557.672493 -1437.568526
28385    gdb_28386               c1cc(oc(=O)c1O)N       3.28741    1.422540    0.993720   4.4438   72.21 -0.1922 -0.0353  0.1568  1099.4016  0.101771 -473.891499 -473.883870 -473.882926 -473.923336  29.593 -1492.640598 -1500.296208 -1508.000136 -1395.970954
28386    gdb_28387            c1cc([nH]c(=O)c1N)O       3.23924    1.371510    0.966210   2.0577   75.24 -0.1817 -0.0169  0.1648  1135.4804  0.114108 -454.017707 -454.009660 -454.008715 -454.049984  31.002 -1559.566315 -1567.848179 -1576.144476 -1456.435211
28387    gdb_28388               NC1=CC=C(O)OC1=N       3.22530    1.416090    0.985100   1.3504   77.10 -0.1757 -0.0216  0.1540  1121.1230  0.113588 -453.985096 -453.977154 -453.976210 -454.017191  30.985 -1539.102619 -1547.450372 -1555.747296 -1435.857309
28388    gdb_28389               c1cc(oc(=O)c1N)O       3.25940    1.417980    0.989190   2.4292   71.91 -0.1895 -0.0355  0.1540  1101.8768  0.101533 -473.889907 -473.882172 -473.881228 -473.921859  29.827 -1491.641604 -1499.230698 -1506.934626 -1395.044123
28389    gdb_28390             NC1=CN=C(N)C(=N)O1       3.23368    1.460010    1.008540   2.6834   78.42 -0.1799 -0.0304  0.1495  1107.6500  0.114381 -450.160936 -450.152918 -450.151973 -450.193129  31.171 -1488.568692 -1496.868126 -1505.164423 -1385.024687
28390    gdb_28391          c1c([nH]c(=O)c(n1)N)N       3.24157    1.419140    0.990000   3.2985   76.36 -0.1839 -0.0242  0.1598  1120.8247  0.115384 -450.196057 -450.188108 -450.187164 -450.228097  30.942 -1510.607436 -1518.950168 -1527.247092 -1406.967422
28391    gdb_28392             c1c(oc(=O)c(n1)N)N       3.26327    1.464150    1.012920   2.9953   73.82 -0.1900 -0.0445  0.1456  1087.9449  0.102102 -470.063015 -470.055140 -470.054196 -470.095092  30.278 -1439.393322 -1446.893937 -1454.597865 -1342.514090
28392    gdb_28393             NC1=CN=C(O)C(=N)N1       3.19511    1.425100    0.987390   3.4990   76.50 -0.1835 -0.0247  0.1588  1120.3137  0.115463 -450.169806 -450.162041 -450.161097 -450.201770  30.466 -1494.134697 -1502.592891 -1510.889815 -1390.446992
28393    gdb_28394             NC1=CN=C(O)C(=N)O1       3.19773    1.467390    1.007010   4.1852   73.58 -0.1937 -0.0391  0.1545  1089.8076  0.102005 -470.034083 -470.026365 -470.025420 -470.066229  29.656 -1421.238232 -1428.837365 -1436.540666 -1324.402298
28394    gdb_28395             c1c(oc(=O)c(n1)O)N       3.22513    1.470480    1.010910   4.7349   68.81 -0.2052 -0.0532  0.1520  1070.6922  0.089733 -489.937097 -489.929530 -489.928586 -489.969064  28.820 -1372.649582 -1379.454917 -1386.565849 -1282.438888
28395    gdb_28396               NC1=CN=C(O)OC1=N       3.30915    1.451270    1.009920   1.6614   71.47 -0.1955 -0.0293  0.1662  1084.4137  0.102872 -470.050653 -470.043140 -470.042196 -470.082450  29.189 -1431.636056 -1439.363829 -1447.067757 -1334.581121
28396    gdb_28397             c1c(c(=O)oc(n1)O)N       3.32121    1.454030    1.012380   1.1914   66.28 -0.2102 -0.0466  0.1637  1066.1198  0.090280 -489.950435 -489.942940 -489.941996 -489.982273  28.483 -1381.019297 -1387.869813 -1394.980745 -1290.727655
28397    gdb_28398             NC1=NC=C(N)C(=N)O1       3.27745    1.448710    1.006440   1.8645   76.90 -0.1834 -0.0215  0.1619  1108.2071  0.114875 -450.172480 -450.164556 -450.163612 -450.204540  30.921 -1495.812656 -1504.171076 -1512.468000 -1392.185192
28398    gdb_28399          c1c(c(=O)[nH]c(n1)N)N       3.29433    1.406230    0.987870   3.0507   75.16 -0.1875 -0.0169  0.1706  1121.4948  0.115887 -450.205918 -450.198082 -450.197137 -450.237855  30.554 -1516.795302 -1525.208943 -1533.505239 -1413.090655
28399    gdb_28400             c1c(c(=O)oc(n1)N)N       3.31171    1.450820    1.010540   2.3296   71.69 -0.1957 -0.0350  0.1607  1088.8434  0.102565 -470.076295 -470.068447 -470.067502 -470.108352  30.031 -1447.726641 -1455.244199 -1462.947500 -1350.834859
28400    gdb_28401             NC1=NC=C(O)C(=N)O1       3.22943    1.456500    1.004420   3.3121   71.94 -0.1981 -0.0258  0.1722  1090.3642  0.102051 -470.042082 -470.034298 -470.033354 -470.074155  29.936 -1426.257676 -1433.815394 -1441.519322 -1329.375934
28401    gdb_28402      NC1=[NH+]C=C([O-])C(=O)O1       3.18643    1.429250    0.987800  10.3493   71.70 -0.1755 -0.0293  0.1461  1089.3368  0.088424 -489.906630 -489.898524 -489.897580 -489.939316  30.079 -1353.531265 -1359.998373 -1367.109305 -1263.771751
28402    gdb_28403               NC1=NC=C(O)NC1=N       3.23987    1.420250    0.987970   2.7168   76.35 -0.1757 -0.0145  0.1612  1115.5875  0.114759 -450.169012 -450.161091 -450.160147 -450.200971  31.238 -1493.636455 -1501.996757 -1510.293681 -1389.945613
28403    gdb_28404               NC1=NC=C(O)OC1=N       3.24144    1.464230    1.009310   1.8222   72.88 -0.1895 -0.0376  0.1519  1083.9683  0.101582 -470.038918 -470.030955 -470.030010 -470.071225  30.291 -1424.272238 -1431.717632 -1439.420932 -1327.537333
28404    gdb_28405             c1c(oc(=O)c(n1)N)O       3.27160    1.467540    1.013770   0.7854   68.18 -0.2020 -0.0530  0.1490  1064.6381  0.089508 -489.940986 -489.933293 -489.932349 -489.972973  29.190 -1375.089965 -1381.816234 -1388.927166 -1284.891821
28405    gdb_28406             OC1=CC=C(O)C(=N)O1       3.27712    1.420560    0.990990   2.5370   72.03 -0.1904 -0.0304  0.1600  1095.1535  0.101454 -473.866269 -473.858725 -473.857781 -473.898069  29.331 -1476.808546 -1484.517494 -1492.221422 -1380.115684
28406    gdb_28407               c1cc(oc(=O)c1O)O       3.29656    1.424870    0.994860   2.2589   66.80 -0.2058 -0.0449  0.1609  1076.1776  0.089413 -493.769629 -493.762296 -493.761352 -493.801280  28.203 -1428.437015 -1435.389814 -1442.500746 -1338.388218
28407    gdb_28408             OC1=CN=C(O)C(=N)N1       3.20877    1.432090    0.990170   3.3143   71.19 -0.1904 -0.0275  0.1629  1094.7945  0.102934 -470.048723 -470.041202 -470.040258 -470.080509  29.395 -1430.424963 -1438.147717 -1445.851645 -1333.363126
28408    gdb_28409             OC1=CN=C(O)C(=N)O1       3.20708    1.470920    1.008410   2.3655   68.17 -0.2059 -0.0473  0.1586  1066.2661  0.089413 -489.911729 -489.904191 -489.903247 -489.943792  28.537 -1356.730934 -1363.554467 -1370.665399 -1266.580481
28409    gdb_28410             c1c(oc(=O)c(n1)O)O       3.23486    1.473330    1.012280   2.5293   63.36 -0.2202 -0.0631  0.1571  1047.5537  0.077323 -509.814604 -509.807313 -509.806368 -509.846400  27.472 -1308.055061 -1314.145036 -1320.662344 -1224.474627
28410    gdb_28411             OC1=NC=C(O)C(=N)O1       3.26131    1.458110    1.007610   3.0038   66.70 -0.2125 -0.0352  0.1774  1067.1298  0.090121 -489.919514 -489.912162 -489.911218 -489.951326  28.068 -1361.616091 -1368.556341 -1375.667273 -1271.308134
28411    gdb_28412                  Cc1cc(ccc1N)N       3.01779    1.310260    0.920820   2.1043   89.71 -0.1699  0.0145  0.1844  1264.2870  0.161139 -382.143422 -382.134554 -382.133610 -382.176201  34.837 -1911.120075 -1922.442220 -1933.111128 -1782.074104
28412    gdb_28413                  Cc1cc(ccc1O)N       3.02485    1.315620    0.923080   2.0645   84.71 -0.1803  0.0086  0.1890  1241.0037  0.148446 -402.022468 -402.013709 -402.012765 -402.055261  33.923 -1847.491290 -1857.993281 -1868.069193 -1725.191668
28413    gdb_28414                  Cc1cc(cnc1C)N       3.01052    1.335220    0.936510   2.7601   88.75 -0.2019 -0.0055  0.1964  1259.9820  0.160273 -382.145587 -382.136703 -382.135759 -382.178638  34.016 -1912.478632 -1923.790737 -1934.459645 -1783.603344
28414    gdb_28415                  Cc1cc(cnc1O)N       3.07591    1.358260    0.948690   2.2173   81.02 -0.1926 -0.0108  0.1819  1200.5186  0.137508 -418.084606 -418.076200 -418.075255 -418.117274  32.248 -1737.879273 -1747.713594 -1757.195882 -1621.878587
28415    gdb_28416                  Cc1cc(ccc1N)O       3.03006    1.313410    0.922510   1.8846   84.60 -0.1816  0.0089  0.1906  1238.5692  0.148693 -402.022520 -402.013951 -402.013007 -402.055048  33.680 -1847.523920 -1858.145138 -1868.221050 -1725.058009
28416    gdb_28417                  Cc1cc(ccc1O)O       3.03667    1.317480    0.924140   2.7891   79.71 -0.1944  0.0026  0.1969  1215.5585  0.136046 -421.901157 -421.892700 -421.891756 -421.933715  32.698 -1783.638484 -1793.441430 -1802.924346 -1667.928962
28417    gdb_28418                  Cc1cc(cnc1C)O       3.02148    1.336540    0.937360   3.3002   83.52 -0.2194 -0.0127  0.2067  1235.1617  0.147836 -402.022814 -402.014192 -402.013248 -402.055712  32.760 -1847.708408 -1858.296367 -1868.372279 -1725.474675
28418    gdb_28419                  Cc1cc(cnc1N)O       3.06069    1.354060    0.945260   3.1478   80.91 -0.1924 -0.0100  0.1824  1199.7714  0.137264 -418.078441 -418.070064 -418.069120 -418.110880  32.489 -1734.010680 -1743.863199 -1753.346115 -1617.866294
28419    gdb_28420                  Cc1cc(cnc1O)O       3.08954    1.359930    0.949790   2.1824   76.16 -0.2068 -0.0174  0.1894  1175.4603  0.125016 -437.962171 -437.954022 -437.953078 -437.994657  31.087 -1673.321147 -1682.428185 -1691.318105 -1563.943818
28420    gdb_28421                  Cc1cc(ncc1N)O       3.10504    1.347330    0.946300   2.5997   80.34 -0.1951 -0.0112  0.1840  1198.5119  0.137726 -418.084555 -418.076324 -418.075380 -418.116900  32.034 -1737.847270 -1747.791405 -1757.274321 -1621.643898
28421    gdb_28422                  Cc1cc(ncc1O)O       3.11144    1.352950    0.948520   2.5793   75.65 -0.2079 -0.0179  0.1900  1175.9675  0.124976 -437.961939 -437.953790 -437.952846 -437.994343  31.139 -1673.175565 -1682.282603 -1691.172523 -1563.746780
28422    gdb_28423                Cc1ccc(c(c1)C)C       2.94750    1.283240    0.909070   0.3279   95.15 -0.2220  0.0105  0.2325  1337.9447  0.182515 -350.044901 -350.035433 -350.034489 -350.079764  35.205 -2146.505604 -2159.229604 -2171.084504 -2006.012614
28423    gdb_28424                  Cc1ccc(nc1C)C       2.96395    1.347460    0.942480   1.5936   91.06 -0.2323 -0.0103  0.2220  1285.9354  0.170683 -366.098595 -366.089280 -366.088336 -366.132837  34.308 -2031.594900 -2043.525729 -2054.787633 -1897.089601
28424    gdb_28425                Cc1ccc(c(c1)N)C       3.02903    1.293290    0.917510   1.4985   92.58 -0.1939  0.0146  0.2085  1302.9116  0.171792 -366.096298 -366.087092 -366.086148 -366.130523  35.041 -2030.153512 -2042.152739 -2053.414643 -1895.637546
28425    gdb_28426                Cc1ccc(c(c1)O)C       3.05756    1.295480    0.920370   1.2836   87.77 -0.2106  0.0079  0.2185  1281.4679  0.159171 -385.974950 -385.965868 -385.964924 -386.009336  33.966 -1966.277489 -1977.465974 -1988.134882 -1838.600115
28426    gdb_28427                  Cc1ccc(nc1O)C       3.10206    1.361390    0.957310   0.8222   84.04 -0.2206 -0.0121  0.2086  1228.0161  0.148236 -402.040540 -402.031864 -402.030919 -402.074020  32.351 -1858.831633 -1869.385707 -1879.460991 -1736.963110
28427    gdb_28428                Cc1ccc(c(c1)C)N       2.98634    1.297620    0.915730   1.4430   92.74 -0.1908  0.0133  0.2041  1302.6665  0.171826 -366.095588 -366.086386 -366.085442 -366.129709  35.006 -2029.707981 -2041.709718 -2052.971622 -1895.126753
28428    gdb_28429                Cc1ccc(c(n1)C)N       2.99839    1.364070    0.949460   2.5761   89.00 -0.2010 -0.0067  0.1943  1251.0439  0.160025 -382.148737 -382.139724 -382.138779 -382.182405  34.096 -1914.455285 -1925.686442 -1936.354722 -1785.967170
28429    gdb_28430                Cc1ccc(c(c1)N)N       3.09893    1.302540    0.925180   1.1326   89.59 -0.1826  0.0188  0.2015  1267.0134  0.161561 -382.146301 -382.137468 -382.136523 -382.179825  34.214 -1912.926674 -1924.270781 -1934.939062 -1784.348197
28430    gdb_28431                Cc1ccc(c(c1)O)N       3.11540    1.306440    0.926610   1.3727   85.47 -0.1843  0.0143  0.1987  1246.2208  0.148514 -402.024624 -402.015810 -402.014866 -402.058242  33.806 -1848.844199 -1859.311677 -1869.387589 -1727.062273
28431    gdb_28432                Cc1ccc(c(n1)O)N       3.14152    1.376920    0.963930   1.5093   81.90 -0.1935 -0.0048  0.1887  1193.3642  0.137481 -418.089192 -418.080807 -418.079863 -418.121986  32.282 -1740.757029 -1750.604528 -1760.087444 -1624.835409
28432    gdb_28433                  Cc1ccc(cc1C)N       2.97542    1.298810    0.915160   1.3335   92.63 -0.1904  0.0138  0.2043  1297.9813  0.171994 -366.095006 -366.085993 -366.085049 -366.128079  35.023 -2029.342771 -2041.463107 -2052.725011 -1894.103914
28433    gdb_28434                  Cc1ccc(cc1N)N       3.05822    1.308900    0.923570   1.1192   89.80 -0.1811  0.0233  0.2045  1263.2441  0.161288 -382.146577 -382.137815 -382.136871 -382.179169  34.853 -1913.099866 -1924.488527 -1935.157435 -1783.936551
28434    gdb_28435                  Cc1ccc(cc1O)N       3.08784    1.311670    0.926760   1.1855   85.16 -0.1906  0.0177  0.2083  1241.4618  0.148678 -402.025610 -402.016993 -402.016049 -402.058202  33.782 -1849.462923 -1860.054020 -1870.129932 -1727.037172
28435    gdb_28436                  Cc1ccc(nc1O)N       3.12550    1.384580    0.965950   1.8345   81.53 -0.1959  0.0007  0.1966  1187.1523  0.137791 -418.096716 -418.088429 -418.087485 -418.129280  32.116 -1745.478407 -1755.387402 -1764.870318 -1629.412460
28436    gdb_28437                Cc1ccc(c(c1)C)O       2.99675    1.301940    0.918010   1.5430   87.62 -0.2066  0.0066  0.2132  1279.4850  0.159184 -385.974244 -385.965152 -385.964208 -386.008750  33.952 -1965.834467 -1977.016678 -1987.685586 -1838.232395
28437    gdb_28438                Cc1ccc(c(n1)C)O       3.00591    1.369260    0.951870   0.8008   83.79 -0.2185 -0.0140  0.2045  1228.0109  0.147438 -402.026958 -402.018082 -402.017137 -402.060732  32.985 -1850.308805 -1860.737377 -1870.812662 -1728.624770
28438    gdb_28439                Cc1ccc(c(c1)N)O       3.10404    1.309190    0.926940   1.2427   85.12 -0.1860  0.0148  0.2007  1244.0930  0.148453 -402.024743 -402.015898 -402.014954 -402.058658  33.863 -1848.918873 -1859.366898 -1869.442810 -1727.323317
28439    gdb_28440                Cc1ccc(c(c1)O)O       3.15346    1.310640    0.931170   2.1632   80.07 -0.2020  0.0085  0.2105  1221.2511  0.135981 -421.904389 -421.895728 -421.894784 -421.938341  32.614 -1785.666593 -1795.341527 -1804.824443 -1670.831819
28440    gdb_28441                Cc1ccc(c(n1)O)O       3.16545    1.380940    0.967230   0.6705   76.42 -0.2109 -0.0122  0.1987  1169.5533  0.125111 -437.967923 -437.959813 -437.958869 -438.000519  30.993 -1676.930579 -1686.062090 -1694.952010 -1567.622276
28441    gdb_28442                  Cc1ccc(cc1C)O       2.98708    1.301380    0.916700   1.0049   87.38 -0.2077  0.0074  0.2151  1272.6053  0.159608 -385.973638 -385.964923 -385.963979 -386.006501  33.740 -1965.454197 -1976.872978 -1987.541886 -1836.821127
28442    gdb_28443                  Cc1ccc(cc1N)O       3.07180    1.311800    0.925330   1.1663   84.66 -0.1924  0.0176  0.2100  1237.6501  0.148869 -402.025589 -402.017114 -402.016170 -402.057978  33.622 -1849.449746 -1860.129949 -1870.205861 -1726.896610
28443    gdb_28444                  Cc1ccc(cc1O)O       3.09931    1.313240    0.927750   1.4675   79.90 -0.2049  0.0110  0.2159  1216.2216  0.136306 -421.904004 -421.895669 -421.894725 -421.936427  32.469 -1785.425002 -1795.304504 -1804.787420 -1669.630767
28444    gdb_28445                  Cc1ccc(nc1C)O       2.99854    1.375290    0.953940   1.4964   83.35 -0.2188 -0.0124  0.2064  1218.5956  0.148226 -402.038000 -402.029464 -402.028520 -402.071006  32.344 -1857.237760 -1867.879685 -1877.955597 -1735.071798
28445    gdb_28446                  Cc1ccc(nc1N)O       3.09350    1.387800    0.964490   2.3133   80.89 -0.1980  0.0001  0.1981  1183.2020  0.137983 -418.096147 -418.088032 -418.087088 -418.128331  31.963 -1745.121354 -1755.138280 -1764.621196 -1628.816954
28446    gdb_28447                  Cc1ccc(nc1O)O       3.13668    1.389330    0.968590   0.4996   76.21 -0.2118 -0.0085  0.2033  1161.5979  0.125713 -437.978271 -437.970347 -437.969403 -438.010626  30.478 -1683.424042 -1692.672270 -1701.562190 -1573.964509
28447    gdb_28448                Cc1cc(c(nc1)C)C       2.98339    1.318360    0.930080   2.1275   91.02 -0.2336 -0.0112  0.2223  1299.6824  0.170951 -366.096157 -366.086889 -366.085944 -366.130345  34.165 -2030.065034 -2042.025355 -2053.286632 -1895.525849
28448    gdb_28449                Cc1cnc(c(n1)C)C       2.99310    1.382760    0.962670   0.5809   87.39 -0.2355 -0.0347  0.2008  1250.1837  0.158725 -382.146857 -382.137652 -382.136708 -382.181030  33.451 -1913.275569 -1924.386243 -1935.055151 -1785.104345
28449    gdb_28450                Cc1cc(c(nc1)C)N       3.06491    1.329230    0.938770   2.9641   88.84 -0.2046 -0.0070  0.1975  1264.7685  0.160200 -382.147153 -382.138161 -382.137216 -382.180739  34.014 -1913.461311 -1924.705645 -1935.373925 -1784.921740
28450    gdb_28451                Cc1cnc(c(n1)N)C       3.08672    1.395730    0.973440   1.8956   85.43 -0.2137 -0.0265  0.1873  1214.4844  0.148400 -398.205188 -398.196398 -398.195454 -398.238487  33.091 -1801.274625 -1811.756535 -1821.832447 -1678.932332
28451    gdb_28452                Cc1cc(c(nc1)C)O       3.09167    1.331660    0.941680   1.0920   83.95 -0.2225 -0.0143  0.2082  1243.4154  0.147641 -402.025356 -402.016513 -402.015569 -402.058954  32.874 -1849.303536 -1859.752816 -1869.828728 -1727.509059
28452    gdb_28453                Cc1cnc(c(n1)O)C       3.12690    1.397960    0.977700   1.4120   80.76 -0.2321 -0.0357  0.1964  1192.7907  0.136218 -418.087069 -418.078541 -418.077596 -418.120352  31.499 -1739.424828 -1749.182593 -1758.664881 -1623.810059
28453    gdb_28454                  Cc1cc(ncc1C)C       3.00567    1.310380    0.928210   2.3341   90.73 -0.2368 -0.0129  0.2240  1300.6278  0.170876 -366.097293 -366.087962 -366.087018 -366.131758  34.189 -2030.777884 -2042.698672 -2053.960576 -1896.412519
28454    gdb_28455                Cc1cc(c(cn1)C)O       3.11749    1.324330    0.940330   2.4545   83.28 -0.2377 -0.0017  0.2360  1243.5834  0.147908 -402.028643 -402.019857 -402.018913 -402.062284  32.669 -1851.366158 -1861.851206 -1871.927118 -1729.598664
28455    gdb_28456                  Cc1cnc(nc1C)C       3.01823    1.375550    0.961730   2.2685   86.12 -0.2361 -0.0254  0.2107  1250.2409  0.158839 -382.153120 -382.143806 -382.142862 -382.188352  33.375 -1917.205657 -1928.247933 -1938.916841 -1789.698966
28456    gdb_28457                  Cc1cnc(nc1N)C       3.11473    1.389450    0.972920   3.3107   83.59 -0.2268 -0.0110  0.2158  1213.8580  0.148682 -398.214609 -398.205723 -398.204779 -398.248421  33.019 -1807.186387 -1817.608056 -1827.683968 -1685.166007
28457    gdb_28458                  Cc1cnc(nc1O)C       3.15563    1.391340    0.977230   1.3077   79.09 -0.2465 -0.0217  0.2248  1192.2054  0.136547 -418.096299 -418.087683 -418.086739 -418.130283  31.283 -1745.216736 -1754.919280 -1764.402196 -1630.041851
28458    gdb_28459                Cc1cnc(c(n1)C)N       3.02284    1.405780    0.971880   1.6550   85.51 -0.2116 -0.0277  0.1839  1213.7680  0.148432 -398.204147 -398.195369 -398.194425 -398.237414  33.054 -1800.621388 -1811.110828 -1821.186740 -1678.259015
28459    gdb_28460                Cc1cnc(c(n1)N)N       3.14091    1.413370    0.983690   1.6708   82.86 -0.1999 -0.0204  0.1795  1177.7110  0.138513 -414.261292 -414.252990 -414.252046 -414.293884  32.038 -1687.876218 -1697.775173 -1707.258089 -1571.467651
28460    gdb_28461                Cc1cnc(c(n1)O)N       3.16312    1.420110    0.986750   1.3148   78.61 -0.2034 -0.0241  0.1792  1156.2773  0.125750 -434.143285 -434.135114 -434.134169 -434.175788  31.337 -1626.096702 -1635.189308 -1644.078600 -1516.369851
28461    gdb_28462                  Cc1cnc(cc1O)N       3.14974    1.346320    0.949490   1.6472   80.86 -0.2051  0.0043  0.2094  1201.2478  0.137559 -418.085825 -418.077498 -418.076554 -418.118221  32.381 -1738.644206 -1748.528101 -1758.011017 -1622.472838
28462    gdb_28463                  Cc1cnc(nc1C)N       3.04566    1.404180    0.973090   1.1098   83.87 -0.2142 -0.0187  0.1955  1206.5809  0.148863 -398.215228 -398.206491 -398.205546 -398.248281  32.978 -1807.574815 -1818.089983 -1828.165268 -1685.078156
28463    gdb_28464                  Cc1cnc(nc1N)N       3.14350    1.418250    0.984350   2.1105   81.06 -0.2039 -0.0005  0.2034  1170.5994  0.138657 -414.276680 -414.268325 -414.267380 -414.309028  32.582 -1697.532327 -1707.398023 -1716.880312 -1580.970647
28464    gdb_28465                  Cc1cnc(nc1O)N       3.18148    1.420900    0.988670   1.3233   76.59 -0.2146 -0.0106  0.2040  1149.0511  0.126439 -434.158282 -434.150159 -434.149215 -434.190738  30.962 -1635.507455 -1644.630180 -1653.520100 -1525.751110
28465    gdb_28466                Cc1cc(c(nc1)O)C       3.04637    1.343630    0.943240   1.2349   83.76 -0.2196 -0.0132  0.2064  1238.6674  0.148361 -402.037415 -402.028730 -402.027786 -402.070927  32.287 -1856.870667 -1867.419093 -1877.495005 -1735.022224
28466    gdb_28467                Cc1cnc(c(n1)C)O       3.04616    1.411680    0.976250   0.7097   80.52 -0.2302 -0.0365  0.1938  1190.1530  0.136186 -418.086179 -418.077634 -418.076689 -418.119506  31.539 -1738.866345 -1748.613442 -1758.095730 -1623.279187
28467    gdb_28468                Cc1cc(c(nc1)O)N       3.13980    1.352640    0.951770   1.8725   81.42 -0.1959 -0.0052  0.1907  1203.8551  0.137636 -418.086905 -418.078535 -418.077591 -418.119662  32.221 -1739.321916 -1749.178827 -1758.661743 -1623.377078
28468    gdb_28469                Cc1cnc(c(n1)N)O       3.15534    1.422260    0.986940   1.1709   78.20 -0.2044 -0.0234  0.1810  1154.3079  0.125702 -434.143541 -434.135355 -434.134411 -434.176055  31.412 -1626.257344 -1635.340537 -1644.230457 -1516.537396
28469    gdb_28470                Cc1cc(c(nc1)O)O       3.18097    1.354610    0.955660   0.2217   76.26 -0.2130 -0.0128  0.2002  1181.5503  0.125270 -437.965595 -437.957488 -437.956544 -437.998182  30.912 -1675.469738 -1684.603131 -1693.493051 -1566.155787
28470    gdb_28471                Cc1cnc(c(n1)O)O       3.14233    1.430600    0.989060   1.2399   73.57 -0.2214 -0.0338  0.1875  1135.1556  0.113585 -454.020169 -454.012344 -454.011399 -454.052526  29.653 -1561.111243 -1569.532413 -1577.828710 -1458.030339
28471    gdb_28472                  Cc1cc(ncc1C)O       3.04999    1.336550    0.940090   1.7732   83.01 -0.2223 -0.0130  0.2093  1232.1726  0.148677 -402.036825 -402.028429 -402.027485 -402.069504  32.127 -1856.500437 -1867.230213 -1877.306125 -1734.129279
28472    gdb_28473                  Cc1cnc(cc1N)O       3.14074    1.348420    0.949590   2.9167   80.16 -0.2153  0.0035  0.2188  1196.4508  0.138110 -418.091499 -418.083386 -418.082442 -418.123634  31.972 -1742.204692 -1752.222874 -1761.705790 -1625.869544
28473    gdb_28474                  Cc1cnc(cc1O)O       3.17051    1.350500    0.952730   2.6012   75.56 -0.2263 -0.0052  0.2210  1175.3011  0.125559 -437.968278 -437.960345 -437.959401 -438.000441  30.655 -1677.153344 -1686.395925 -1695.285845 -1567.573330
28474    gdb_28475                  Cc1cnc(nc1C)O       3.07512    1.402960    0.975020   2.6691   78.41 -0.2402 -0.0309  0.2092  1183.6637  0.136980 -418.093104 -418.084820 -418.083876 -418.125866  31.047 -1743.211844 -1753.122722 -1762.605638 -1627.270144
28475    gdb_28476                  Cc1cnc(nc1N)O       3.17342    1.418280    0.986640   3.2417   75.74 -0.2221 -0.0110  0.2112  1147.2378  0.126659 -434.155691 -434.147713 -434.146769 -434.187834  30.801 -1633.881579 -1643.095293 -1651.985213 -1523.928824
28476    gdb_28477                  Cc1cnc(nc1O)O       3.19276    1.424670    0.991120   2.6758   71.17 -0.2374 -0.0232  0.2142  1125.2191  0.114442 -454.034979 -454.027272 -454.026328 -454.067208  29.109 -1570.404651 -1578.899868 -1587.196792 -1467.243426
28477    gdb_28478                Cc1c(ncc(n1)N)N       3.05072    1.426330    0.979830   1.9700   82.98 -0.1881 -0.0243  0.1638  1174.4834  0.137855 -414.256830 -414.248396 -414.247452 -414.289326  32.732 -1685.076273 -1694.892396 -1704.375312 -1568.607465
28478    gdb_28479                Cc1c(ncc(n1)N)O       3.07268    1.433520    0.984300   1.5908   78.12 -0.2006 -0.0316  0.1690  1150.5942  0.125512 -434.139503 -434.131277 -434.130333 -434.172091  31.404 -1623.723463 -1632.781556 -1641.671476 -1514.049950
28479    gdb_28480                Cc1c(cnc(n1)N)N       3.09243    1.416660    0.979410   2.4510   81.41 -0.1911 -0.0190  0.1722  1173.7149  0.138054 -414.261386 -414.252902 -414.251958 -414.293973  32.701 -1687.935204 -1697.719952 -1707.202868 -1571.523499
28480    gdb_28481                Cc1c(cnc(n1)N)O       3.09527    1.423370    0.981610   2.0639   76.48 -0.2030 -0.0254  0.1776  1151.1733  0.125269 -434.138801 -434.130366 -434.129422 -434.171543  31.847 -1623.282952 -1632.209895 -1641.099815 -1513.706075
28481    gdb_28482                Cc1c(ccc(n1)O)N       3.03585    1.389690    0.960040   2.4901   80.90 -0.1923 -0.0111  0.1813  1185.0233  0.137523 -418.085974 -418.077723 -418.076778 -418.118333  32.184 -1738.737705 -1748.669290 -1758.151579 -1622.543119
28482    gdb_28483                Cc1c(ccc(n1)O)O       3.03937    1.396130    0.962440   1.7256   76.05 -0.2067 -0.0175  0.1893  1162.2224  0.124794 -437.964416 -437.956251 -437.955307 -437.996906  31.210 -1674.729905 -1683.826903 -1692.716823 -1565.355086
28483    gdb_28484                Cc1c(ncc(n1)O)N       3.05952    1.432740    0.982760   2.3481   77.76 -0.2023 -0.0328  0.1695  1148.7228  0.125717 -434.138737 -434.130671 -434.129726 -434.170988  31.207 -1623.242791 -1632.401285 -1641.290578 -1513.357808
28484    gdb_28485                Cc1c(ncc(n1)O)O       3.08309    1.439700    0.987370   0.6383   73.10 -0.2174 -0.0407  0.1767  1124.9910  0.113396 -454.021066 -454.013210 -454.012266 -454.053434  29.810 -1561.674118 -1570.075836 -1578.372760 -1458.600117
28485    gdb_28486                Cc1c(cnc(n1)O)N       3.12158    1.416890    0.981640   3.6105   76.11 -0.2085 -0.0295  0.1789  1150.2116  0.125980 -434.140242 -434.132139 -434.131195 -434.172611  30.996 -1624.187192 -1633.322468 -1642.212388 -1514.376255
28486    gdb_28487                Cc1c(cnc(n1)O)O       3.12399    1.423860    0.984090   2.3603   71.36 -0.2243 -0.0367  0.1876  1127.7428  0.113267 -454.017233 -454.009224 -454.008279 -454.049686  30.039 -1559.268876 -1567.574585 -1575.870882 -1456.248214
28487    gdb_28488                  Cc1cc(ncc1N)C       3.05193    1.324160    0.935100   2.9223   88.44 -0.2030 -0.0073  0.1957  1265.7877  0.160168 -382.147033 -382.137972 -382.137028 -382.180988  33.973 -1913.386010 -1924.587046 -1935.255954 -1785.077990
28488    gdb_28489                Cc1c(cnc(n1)C)N       3.06030    1.391730    0.969080   3.2668   84.25 -0.2156 -0.0228  0.1928  1215.5624  0.148152 -398.202353 -398.193361 -398.192417 -398.236716  33.164 -1799.495637 -1809.850790 -1819.926702 -1677.821014
28489    gdb_28490                Cc1ncc(c(n1)N)N       3.18652    1.399410    0.981320   3.2775   81.03 -0.2081 -0.0091  0.1989  1178.8712  0.138377 -414.262402 -414.253919 -414.252974 -414.295543  32.139 -1688.572753 -1698.358129 -1707.840417 -1572.508689
28490    gdb_28491                Cc1cc(c(cn1)N)O       3.18202    1.334350    0.946530   2.8805   81.17 -0.1983  0.0018  0.2001  1209.0991  0.137036 -418.077030 -418.068410 -418.067466 -418.110550  32.614 -1733.125265 -1742.825299 -1752.308215 -1617.659216
28491    gdb_28492                Cc1ncc(c(n1)O)N       3.20462    1.406420    0.984320   2.3211   77.14 -0.2099 -0.0162  0.1937  1157.6421  0.125764 -434.143777 -434.135475 -434.134530 -434.176824  31.227 -1626.405437 -1635.415838 -1644.305131 -1517.019950
28492    gdb_28493                Cc1c(cc(cn1)N)N       3.09403    1.346230    0.945280   3.5712   86.33 -0.1900  0.0019  0.1919  1225.2682  0.149523 -398.196699 -398.188084 -398.187140 -398.229211  33.880 -1795.947701 -1806.539425 -1816.615337 -1673.111559
28493    gdb_28494                Cc1c(cc(cn1)N)O       3.12108    1.349170    0.948400   1.6463   81.56 -0.2008 -0.0049  0.1959  1203.7140  0.136965 -418.075411 -418.066951 -418.066007 -418.107946  32.732 -1732.109328 -1741.909763 -1751.392679 -1616.025183
28494    gdb_28495                Cc1c(nc(cn1)N)C       3.01826    1.406950    0.971850   1.4965   85.36 -0.2104 -0.0259  0.1844  1208.8937  0.148278 -398.202927 -398.194145 -398.193200 -398.236063  33.186 -1799.855827 -1810.342757 -1820.418042 -1677.411251
28495    gdb_28496                Cc1c(nc(cn1)N)N       3.11161    1.420640    0.982750   2.4109   83.20 -0.1940 -0.0147  0.1793  1173.4428  0.137924 -414.261233 -414.252841 -414.251897 -414.293617  32.853 -1687.839195 -1697.681674 -1707.164590 -1571.300106
28496    gdb_28497                Cc1c(nc(cn1)N)O       3.14925    1.423200    0.986880   2.7341   78.55 -0.2060 -0.0238  0.1822  1152.0221  0.125619 -434.142828 -434.134623 -434.133679 -434.175420  31.350 -1625.809931 -1634.881201 -1643.771121 -1516.138928
28497    gdb_28498                  Cc1cc(ncc1O)C       3.06128    1.328690    0.937320   3.4745   83.39 -0.2198 -0.0145  0.2054  1243.1472  0.147526 -402.024164 -402.015231 -402.014287 -402.058033  32.956 -1848.555545 -1858.948349 -1869.024261 -1726.931123
28498    gdb_28499                Cc1c(cnc(n1)C)O       3.06644    1.397000    0.971340   2.7056   79.10 -0.2353 -0.0307  0.2046  1193.1347  0.135530 -418.078990 -418.070129 -418.069184 -418.113353  32.088 -1734.355182 -1743.903987 -1753.386275 -1619.418124
28499    gdb_28500                Cc1ncc(c(n1)N)O       3.19946    1.406520    0.983350   2.9242   76.67 -0.2137 -0.0108  0.2029  1155.9022  0.125225 -434.140269 -434.131762 -434.130818 -434.173448  31.891 -1624.204135 -1633.085897 -1641.975817 -1514.901480
28500    gdb_28501                Cc1cc(c(cn1)O)O       3.22829    1.337550    0.951270   2.0303   75.72 -0.2221 -0.0049  0.2172  1184.2956  0.124535 -437.956375 -437.947910 -437.946966 -437.990468  31.351 -1669.684105 -1678.592850 -1687.482770 -1561.315183
28501    gdb_28502                Cc1ncc(c(n1)O)O       3.22791    1.410280    0.987460   2.3304   71.80 -0.2305 -0.0244  0.2061  1134.4586  0.113328 -454.020906 -454.012849 -454.011905 -454.053858  29.985 -1561.573717 -1569.849305 -1578.146229 -1458.866181
28502    gdb_28503                Cc1c(cc(cn1)O)N       3.10459    1.347720    0.946100   4.1639   81.18 -0.2009 -0.0049  0.1960  1200.5470  0.137086 -418.073949 -418.065594 -418.064650 -418.106304  32.641 -1731.191909 -1741.058233 -1750.541150 -1614.994813
28503    gdb_28504                Cc1c(cc(cn1)O)O       3.13170    1.350720    0.949310   2.3516   76.40 -0.2154 -0.0122  0.2032  1179.0662  0.124559 -437.952472 -437.944285 -437.943341 -437.984848  31.425 -1667.234937 -1676.318130 -1685.208050 -1557.788582
28504    gdb_28505                Cc1c(nc(cn1)O)C       3.02652    1.412280    0.974520   1.8597   79.99 -0.2304 -0.0359  0.1945  1183.6056  0.136212 -418.084122 -418.075709 -418.074765 -418.117064  31.500 -1737.575559 -1747.405487 -1756.888403 -1621.746810
28505    gdb_28506                Cc1c(nc(cn1)O)N       3.12113    1.425940    0.985440   3.1648   77.88 -0.2079 -0.0241  0.1838  1148.2376  0.125828 -434.142323 -434.134294 -434.133350 -434.174497  31.219 -1625.493039 -1634.674750 -1643.564670 -1515.559737
28506    gdb_28507                Cc1c(nc(cn1)O)O       3.15962    1.427720    0.989360   2.3979   73.24 -0.2228 -0.0338  0.1890  1127.1918  0.113502 -454.022857 -454.015019 -454.014074 -454.055241  29.695 -1562.797987 -1571.211000 -1579.507296 -1459.734026
28507    gdb_28508                c1cc(c(cc1O)N)O       3.15146    1.323980    0.933170   1.6805   77.10 -0.1806  0.0137  0.1943  1180.3544  0.125324 -437.952049 -437.943809 -437.942865 -437.984160  32.635 -1666.969501 -1676.019436 -1684.909356 -1557.356856
28508    gdb_28509                c1c(cnc(c1N)N)O       3.17752    1.359370    0.955160   3.5292   78.09 -0.1855 -0.0026  0.1829  1164.4783  0.126947 -434.128899 -434.120877 -434.119933 -434.160870  31.760 -1617.069358 -1626.255462 -1635.145382 -1507.008672
28509    gdb_28510                c1c(cnc(c1N)O)O       3.18534    1.369010    0.958330   3.0013   73.67 -0.1905 -0.0073  0.1832  1140.9545  0.114261 -454.011981 -454.004108 -454.003164 -454.043832  31.072 -1555.973199 -1564.364249 -1572.661173 -1452.574776
28510    gdb_28511                c1c(c(cnc1O)O)N       3.24116    1.361060    0.959150   2.4201   72.77 -0.2007  0.0002  0.2010  1139.0403  0.114478 -454.017032 -454.009191 -454.008247 -454.048862  30.970 -1559.142747 -1567.553878 -1575.850802 -1455.731146
28511    gdb_28512                c1cc(c(cc1N)N)N       3.13368    1.315370    0.930520   1.1286   86.42 -0.1673  0.0236  0.1909  1228.6023  0.150829 -398.194817 -398.186296 -398.185352 -398.227171  34.120 -1794.766729 -1805.417439 -1815.493351 -1671.831441
28512    gdb_28513                c1cc(c(cc1N)O)N       3.14407    1.319420    0.931430   2.5656   82.27 -0.1666  0.0185  0.1852  1208.4918  0.137833 -418.072267 -418.063760 -418.062816 -418.104605  33.679 -1730.136439 -1739.907382 -1749.390298 -1613.928675
28513    gdb_28514                c1cc(nc(c1N)O)N       3.16334    1.397390    0.971300   2.2335   78.89 -0.1742  0.0017  0.1759  1154.3423  0.126963 -434.142459 -434.134394 -434.133450 -434.174460  32.008 -1625.578380 -1634.737501 -1643.627421 -1515.536519
28514    gdb_28515                c1cc(c(cc1N)N)O       3.13698    1.322410    0.932120   0.3561   82.00 -0.1710  0.0195  0.1904  1205.7626  0.137778 -418.073328 -418.064822 -418.063878 -418.105636  33.798 -1730.802226 -1740.573797 -1750.056713 -1614.575637
28515    gdb_28516                c1cc(c(cc1N)O)O       3.18882    1.324270    0.936630   2.1694   77.05 -0.1809  0.0141  0.1950  1182.6629  0.125250 -437.953284 -437.944912 -437.943967 -437.985743  32.572 -1667.744474 -1676.711578 -1685.600871 -1558.350203
28516    gdb_28517                c1cc(nc(c1O)O)N       3.18729    1.402310    0.974730   1.9557   73.64 -0.1867 -0.0041  0.1826  1130.2347  0.114515 -454.021809 -454.014017 -454.013072 -454.053583  30.890 -1562.140357 -1570.582236 -1578.878532 -1458.693616
28517    gdb_28518                c1cc(c(cc1O)N)N       3.14721    1.316940    0.931500   2.0373   81.33 -0.1770  0.0179  0.1949  1203.1505  0.138388 -418.073582 -418.065332 -418.064387 -418.105734  32.951 -1730.961614 -1740.893826 -1750.376115 -1614.637133
28518    gdb_28519                c1cc(c(cc1O)O)N       3.15733    1.320700    0.932200   2.3990   77.17 -0.1767  0.0128  0.1896  1183.2075  0.125338 -437.950690 -437.942429 -437.941485 -437.982841  32.574 -1666.116716 -1675.153473 -1684.043393 -1556.529172
28519    gdb_28520                c1cc(nc(c1N)N)O       3.16082    1.396570    0.971840   2.3028   77.90 -0.1838  0.0004  0.1842  1149.0003  0.127515 -434.143503 -434.135668 -434.134724 -434.175350  31.271 -1626.233499 -1635.536948 -1644.426868 -1516.095002
28520    gdb_28521                c1cc(nc(c1N)O)O       3.17431    1.402930    0.974030   1.5545   73.63 -0.1863 -0.0063  0.1799  1128.5115  0.114808 -454.024527 -454.016818 -454.015874 -454.056288  30.517 -1563.845927 -1572.339889 -1580.636813 -1460.391028
28521    gdb_28522              c1c(nc(c(n1)N)N)N       3.17285    1.434430    0.992070   1.3785   80.24 -0.1805 -0.0137  0.1668  1138.2700  0.127851 -430.314542 -430.306547 -430.305603 -430.346456  31.838 -1572.686901 -1581.889321 -1590.779241 -1462.230257
28522    gdb_28523              c1c(nc(c(n1)N)O)N       3.18533    1.441740    0.994440   2.4244   76.00 -0.1825 -0.0193  0.1632  1117.7781  0.115144 -450.195068 -450.187218 -450.186274 -450.226903  31.042 -1509.986829 -1518.391685 -1526.688609 -1406.218176
28523    gdb_28524                c1c(c(cnc1N)N)O       3.21545    1.353270    0.954460   3.2040   78.13 -0.1795  0.0042  0.1837  1168.8178  0.126679 -434.131225 -434.123049 -434.122105 -434.163317  32.244 -1618.528944 -1627.618411 -1636.508331 -1508.544186
28524    gdb_28525              c1c(c(nc(n1)N)O)N       3.23159    1.432690    0.994430   1.0537   74.01 -0.1883 -0.0108  0.1775  1116.4808  0.115605 -450.202577 -450.194703 -450.193759 -450.234509  30.800 -1514.698794 -1523.088590 -1531.385514 -1410.991010
28525    gdb_28526                c1c(cnc(c1N)O)N       3.17092    1.367460    0.957350   1.8892   78.44 -0.1810 -0.0011  0.1798  1165.8380  0.126809 -434.134504 -434.126401 -434.125457 -434.166514  32.167 -1620.586546 -1629.721822 -1638.611742 -1510.550332
28526    gdb_28527              c1c(nc(c(n1)O)N)N       3.18315    1.444510    0.995160   0.6529   75.60 -0.1846 -0.0167  0.1678  1114.8973  0.115059 -450.196876 -450.189003 -450.188059 -450.228688  31.273 -1511.121366 -1519.511788 -1527.808712 -1407.338280
28527    gdb_28528                c1c(cnc(c1O)O)N       3.21428    1.369940    0.961540   1.4583   73.40 -0.1921 -0.0081  0.1839  1143.2711  0.114416 -454.013468 -454.005624 -454.004680 -454.045324  30.892 -1556.906305 -1565.315553 -1573.612477 -1453.511019
28528    gdb_28529              c1c(nc(c(n1)O)O)N       3.16647    1.453540    0.997120   2.5871   71.04 -0.1964 -0.0270  0.1695  1096.0323  0.102860 -470.073027 -470.065495 -470.064551 -470.104695  29.598 -1445.675942 -1453.391793 -1461.095721 -1348.540059
28529    gdb_28530                c1c(c(cnc1O)N)N       3.22790    1.353900    0.957160   2.6654   76.93 -0.1970  0.0032  0.2002  1162.1261  0.127622 -434.138970 -434.131139 -434.130194 -434.170821  31.196 -1623.389001 -1632.694959 -1641.584252 -1513.253014
28530    gdb_28531                c1c(c(cnc1O)N)O       3.23761    1.358900    0.958190   2.1759   72.94 -0.1920 -0.0035  0.1885  1141.9714  0.114627 -454.014926 -454.007140 -454.006196 -454.046752  30.678 -1557.821213 -1566.266857 -1574.563781 -1454.407102
28531    gdb_28532              c1c(c(nc(n1)O)N)N       3.25176    1.425670    0.994590   3.4601   72.75 -0.2049 -0.0118  0.1931  1113.3625  0.116200 -450.201889 -450.194243 -450.193299 -450.233680  29.986 -1514.267068 -1522.799936 -1531.096860 -1410.470805
28532    gdb_28533              c1c(c(nc(n1)O)O)N       3.24174    1.437890    0.997190   3.3365   68.73 -0.2041 -0.0215  0.1826  1092.0948  0.103471 -470.080118 -470.072619 -470.071675 -470.111815  29.154 -1450.125608 -1457.862167 -1465.566095 -1353.007923
28533    gdb_28534                c1cc(nc(c1O)N)O       3.16916    1.403870    0.973560   2.2088   73.79 -0.1864 -0.0022  0.1843  1126.3637  0.114332 -454.021275 -454.013424 -454.012480 -454.053117  31.051 -1561.805268 -1570.210123 -1578.507047 -1458.401197
28534    gdb_28535              c1c(nc(c(n1)O)N)O       3.19580    1.450430    0.998220   2.2249   70.64 -0.1971 -0.0251  0.1719  1089.3882  0.102878 -470.078318 -470.070793 -470.069849 -470.109907  29.765 -1448.996092 -1456.716335 -1464.420263 -1351.810636
28535    gdb_28536              c1c(c(nc(n1)O)N)O       3.26784    1.433390    0.996670   3.3153   68.67 -0.2079 -0.0132  0.1947  1090.2790  0.102924 -470.079511 -470.071770 -470.070826 -470.111359  29.904 -1449.744710 -1457.329412 -1465.033340 -1352.721779
28536    gdb_28537              c1c(c(nc(n1)N)N)O       3.23416    1.432850    0.994010   2.2130   73.74 -0.1915 -0.0037  0.1878  1113.9532  0.114988 -450.200141 -450.192045 -450.191101 -450.232180  31.611 -1513.170183 -1521.420671 -1529.717595 -1409.529541
28537    gdb_28538                c1c(c(cnc1N)O)O       3.26841    1.357560    0.960020   1.3826   72.86 -0.1962 -0.0003  0.1959  1142.9481  0.114122 -454.011911 -454.003871 -454.002927 -454.044084  31.120 -1555.929273 -1564.215530 -1572.512454 -1452.732908
28538    gdb_28539              c1c(c(nc(n1)N)O)O       3.25480    1.437800    0.997880   2.4867   68.97 -0.2024 -0.0172  0.1852  1092.8485  0.103075 -470.080497 -470.072867 -470.071923 -470.112213  29.764 -1450.363434 -1458.017789 -1465.721717 -1353.257671
28539    gdb_28540                c1c(cnc(c1O)N)O       3.18742    1.363440    0.955800   3.9539   73.98 -0.1855 -0.0063  0.1791  1144.6832  0.113794 -454.005099 -453.997053 -453.996109 -454.037119  31.434 -1551.654682 -1559.937173 -1568.234097 -1448.362308
28540    gdb_28541              c1c(nc(c(n1)N)N)O       3.18306    1.440460    0.994940   2.7478   75.04 -0.1930 -0.0223  0.1706  1112.7620  0.115685 -450.196007 -450.188364 -450.187420 -450.227695  30.326 -1510.576060 -1519.110810 -1527.407734 -1406.715163
28541    gdb_28542              c1c(nc(c(n1)N)O)O       3.19634    1.447350    0.997140   2.4671   70.77 -0.1950 -0.0276  0.1674  1092.4225  0.102907 -470.075871 -470.068356 -470.067412 -470.107481  29.620 -1447.460578 -1455.187096 -1462.891024 -1350.288299
28542    gdb_28543                c1cc(c(cc1O)O)O       3.20257    1.325940    0.937700   1.4035   72.14 -0.1933  0.0077  0.2011  1157.3534  0.112851 -457.831946 -457.823869 -457.822925 -457.864162  31.326 -1603.874726 -1612.138392 -1620.435316 -1501.065534
28543    gdb_28544                c1cc(nc(c1O)O)O       3.19817    1.407700    0.977460   1.7041   68.61 -0.2009 -0.0127  0.1883  1104.6895  0.102357 -473.903409 -473.895968 -473.895024 -473.934966  29.351 -1500.114230 -1507.887812 -1515.591740 -1403.268884
28544    gdb_28545                c1c(cnc(c1O)O)O       3.22728    1.371610    0.962530   1.0952   68.63 -0.2046 -0.0149  0.1896  1118.5480  0.101928 -473.890877 -473.883289 -473.882345 -473.922561  29.693 -1492.250287 -1499.931625 -1507.635553 -1395.484635
28545    gdb_28546              c1c(nc(c(n1)O)O)O       3.17845    1.459080    1.000020   1.3993   66.04 -0.2112 -0.0361  0.1752  1070.8619  0.090679 -489.953469 -489.946293 -489.945348 -489.984911  28.058 -1382.923159 -1389.973851 -1397.084155 -1292.383023
28546    gdb_28547                c1c(c(cnc1O)O)O       3.27152    1.362680    0.961990   2.7337   68.10 -0.2080 -0.0103  0.1977  1117.9993  0.102107 -473.893345 -473.885795 -473.884851 -473.925008  29.540 -1493.798980 -1501.504163 -1509.208091 -1397.020149
28547    gdb_28548              c1c(c(nc(n1)O)O)O       3.26450    1.442740    1.000550   3.7693   63.85 -0.2218 -0.0288  0.1930  1068.8495  0.090973 -489.957371 -489.950120 -489.949176 -489.988880  28.027 -1385.371700 -1392.375328 -1399.486260 -1294.873607
28548    gdb_28549                 Cc1ccc(n1C=O)C       2.32331    1.733320    1.005030   2.2896   83.08 -0.2098 -0.0309  0.1789  1165.3174  0.147700 -402.020179 -402.011491 -402.010547 -402.053224  32.395 -1846.054922 -1856.601466 -1866.677378 -1723.913433
28549    gdb_28550                 Cc1ccc(n1C=O)N       2.37137    1.757990    1.017770   1.6432   80.19 -0.1789 -0.0277  0.1512  1130.0923  0.136805 -418.069321 -418.060860 -418.059916 -418.101984  32.230 -1728.287798 -1738.087606 -1747.570522 -1612.283974
28550    gdb_28551                 Cc1ccc(n1C=O)O       2.45489    1.751590    1.028780   3.0283   75.38 -0.1959 -0.0420  0.1539  1102.7427  0.124655 -437.950775 -437.942766 -437.941821 -437.983152  30.309 -1666.170054 -1675.364944 -1684.254236 -1556.724327
28551    gdb_28552                 Cc1cnc(n1C=O)C       2.33143    1.763800    1.016760   2.7702   78.04 -0.2296 -0.0452  0.1844  1138.8270  0.136091 -418.080163 -418.071573 -418.070629 -418.113230  31.322 -1735.091250 -1744.810110 -1754.293026 -1619.340940
28552    gdb_28553                 Cc1cnc(n1C=O)N       2.39634    1.788240    1.031670   1.8744   75.02 -0.1990 -0.0373  0.1617  1101.9559  0.125457 -434.136325 -434.128045 -434.127101 -434.168858  31.065 -1621.729240 -1630.753446 -1639.643366 -1512.021214
28553    gdb_28554                 Cc1cnc(n1C=O)O       2.48712    1.777800    1.043490   4.4201   70.18 -0.2210 -0.0548  0.1661  1075.4234  0.113386 -454.013699 -454.005897 -454.004953 -454.045963  28.925 -1557.051259 -1565.486863 -1573.783787 -1453.911998
28554    gdb_28555                 Cc1ncc(n1C=O)N       2.43465    1.753060    1.027640   1.0853   75.37 -0.1946 -0.0426  0.1520  1104.8859  0.125224 -434.128044 -434.119680 -434.118736 -434.160744  31.178 -1616.532837 -1625.504334 -1634.394254 -1506.929606
28555    gdb_28556               c1cc(n(c1N)C=O)N       2.38836    1.779650    1.027930   2.6306   75.75 -0.1762 -0.0210  0.1552  1098.0671  0.125787 -434.114473 -434.106014 -434.105069 -434.147269  31.995 -1608.016913 -1616.928796 -1625.818088 -1498.473922
28556    gdb_28557               c1cc(n(c1N)C=O)O       2.47459    1.772120    1.038390   3.8469   71.01 -0.1959 -0.0359  0.1600  1071.1867  0.113517 -453.996200 -453.988080 -453.987136 -454.029290  30.105 -1546.070479 -1554.306535 -1562.603459 -1443.449540
28557    gdb_28558             c1c(n(c(n1)N)C=O)N       2.40928    1.811530    1.041320   2.4092   70.58 -0.1967 -0.0313  0.1653  1070.4505  0.114490 -450.180802 -450.172536 -450.171591 -450.213478  30.785 -1501.034786 -1509.178598 -1517.474894 -1397.793868
28558    gdb_28559             c1c(n(c(n1)O)C=O)N       2.50271    1.800420    1.053070   4.7380   65.74 -0.2215 -0.0492  0.1724  1044.0188  0.102226 -470.058581 -470.050613 -470.049669 -470.092119  28.729 -1436.610947 -1444.053204 -1451.757132 -1340.648506
28559    gdb_28560             c1c(n(c(n1)N)C=O)O       2.55419    1.768370    1.049540   3.1562   66.82 -0.2024 -0.0510  0.1513  1044.6313  0.102375 -470.056590 -470.048848 -470.047903 -470.088758  28.960 -1435.361577 -1442.945650 -1450.648951 -1338.539448
28560    gdb_28561               c1cc(n(c1O)C=O)O       2.48494    1.796730    1.042760   3.7666   66.89 -0.1857 -0.0375  0.1482  1046.0370  0.100856 -473.871972 -473.864040 -473.863096 -473.904389  29.568 -1480.387230 -1487.852704 -1495.556632 -1384.081541
28561    gdb_28562             c1c(n(c(n1)O)C=O)O       2.51015    1.828300    1.057820   4.5374   62.09 -0.2096 -0.0515  0.1581  1018.6035  0.089648 -489.933553 -489.925890 -489.924946 -489.965749  28.093 -1370.425690 -1377.170784 -1384.281716 -1280.358696
28562    gdb_28563             Cc1ccc([nH]1)C2CC2       4.46289    0.972140    0.842400   1.8297   88.62 -0.1857  0.0446  0.2303  1420.3197  0.172176 -366.046388 -366.037570 -366.036626 -366.080639  33.214 -1998.834538 -2011.077239 -2022.339143 -1864.334887
28563    gdb_28564              CC1=CC=C(N1)C1CN1       4.51820    0.977750    0.847040   2.7779   84.68 -0.1954  0.0372  0.2326  1387.1884  0.161022 -382.085225 -382.076499 -382.075555 -382.120371  32.194 -1874.600934 -1886.012185 -1896.681093 -1747.040277
28564    gdb_28565              CC1=CC=C(N1)C1CO1       5.19753    0.926140    0.833030   3.1023   82.71 -0.1918  0.0313  0.2231  1395.1715  0.148021 -401.966976 -401.958377 -401.957433 -402.001043  31.549 -1812.669561 -1823.271953 -1833.347865 -1691.169385
28565    gdb_28566             Cc1ccc([nH]1)N2CC2       4.68478    1.011320    0.875780   1.6613   85.93 -0.1743  0.0512  0.2255  1356.9226  0.160297 -382.079990 -382.071350 -382.070406 -382.113752  32.441 -1871.315924 -1882.781141 -1893.450049 -1742.886795
28566    gdb_28567                Cc1ccc(o1)C2CC2       3.61917    1.123460    0.924940   0.0223   85.57 -0.1943  0.0249  0.2192  1310.4420  0.159681 -385.920469 -385.912005 -385.911060 -385.954032  31.872 -1932.090171 -1943.666457 -1954.334737 -1803.896357
28567    gdb_28568              CC1=CC=C(O1)C1CN1       3.66951    1.134620    0.929700   1.9752   81.96 -0.2023  0.0121  0.2144  1278.6515  0.148658 -401.960434 -401.952138 -401.951194 -401.993883  30.800 -1808.564397 -1819.356924 -1829.432836 -1686.676421
28568    gdb_28569              CC1=CC=C(O1)C1CO1       3.77212    1.116350    0.918480   2.0655   78.39 -0.2114  0.0055  0.2170  1273.6249  0.135680 -421.839852 -421.831638 -421.830694 -421.873282  30.078 -1745.169045 -1755.124475 -1764.607391 -1630.006711
28569    gdb_28570                Cc1ccc(o1)N2CC2       3.74598    1.167910    0.962460   1.2564   81.88 -0.1999  0.0219  0.2218  1251.8032  0.147744 -401.952765 -401.944466 -401.943522 -401.986291  30.942 -1803.752030 -1814.542675 -1824.618587 -1681.912373
28570    gdb_28571              CC1=CN=C(N1)C1CN1       5.45246    0.953290    0.865660   3.8482   81.87 -0.2041  0.0250  0.2291  1360.3308  0.150131 -398.151598 -398.143274 -398.142330 -398.185074  30.710 -1767.646417 -1778.420747 -1788.496659 -1645.415194
28571    gdb_28572              CC1=CN=C(N1)C1CO1       4.00870    1.086120    0.910040   2.6828   77.19 -0.2108  0.0190  0.2298  1281.6736  0.137113 -418.031406 -418.023233 -418.022288 -418.064625  29.992 -1704.495794 -1714.476325 -1723.958613 -1588.840865
28572    gdb_28573                Cc1cnc(o1)C2CC2       5.22473    0.973350    0.881880   1.4822   81.59 -0.2148  0.0143  0.2291  1356.0345  0.148467 -401.983986 -401.975695 -401.974750 -402.017692  30.569 -1823.343489 -1834.139154 -1844.214438 -1701.616783
28573    gdb_28574              CC1=CN=C(O1)C1CN1       5.35885    0.983320    0.887690   2.5616   78.05 -0.2206  0.0014  0.2220  1320.6633  0.137508 -418.023572 -418.015490 -418.014546 -418.056875  29.453 -1699.579889 -1709.617523 -1719.100439 -1583.977671
28574    gdb_28575              CC1=CN=C(O1)C1CO1       5.32101    0.982520    0.880590   2.6562   74.13 -0.2324 -0.0090  0.2235  1310.2136  0.124340 -437.899664 -437.891608 -437.890664 -437.933189  28.841 -1634.097442 -1643.262838 -1652.152758 -1525.372095
28575    gdb_28576                Cc1cnc(o1)N2CC2       4.81821    1.078480    0.927160   1.6609   77.74 -0.2079  0.0189  0.2268  1270.1256  0.136825 -418.018129 -418.010048 -418.009104 -418.051394  29.565 -1696.164357 -1706.202619 -1715.685535 -1580.538294
28576    gdb_28577              CC1=NC=C(N1)C1CN1       4.89710    0.968320    0.853660   3.6652   80.14 -0.2138  0.0257  0.2395  1363.4428  0.149764 -398.146643 -398.138159 -398.137215 -398.180902  30.868 -1764.537110 -1775.211038 -1785.286950 -1642.797227
28577    gdb_28578              CC1=NC=C(N1)C1CO1       5.45696    0.934230    0.845100   4.4391   77.67 -0.2107  0.0214  0.2321  1361.6905  0.136713 -418.027739 -418.019346 -418.018402 -418.061711  30.216 -1702.194719 -1712.037197 -1721.520113 -1587.012304
28578    gdb_28579                Cc1ncc(o1)C2CC2       3.86121    1.108380    0.929420   1.9595   80.93 -0.2141  0.0114  0.2255  1288.6608  0.148393 -401.983356 -401.975056 -401.974112 -402.016895  30.631 -1822.948158 -1833.738175 -1843.814087 -1701.116658
28579    gdb_28580              CC1=NC=C(O1)C1CN1       3.92145    1.117690    0.933320   1.6354   77.35 -0.2212 -0.0013  0.2199  1257.8642  0.137281 -418.022496 -418.014350 -418.013406 -418.055963  29.595 -1698.904689 -1708.902162 -1718.385078 -1583.405382
28580    gdb_28581              CC1=NC=C(O1)C1CO1       4.02974    1.103030    0.923740   1.8171   73.60 -0.2331 -0.0072  0.2259  1250.7566  0.124366 -437.901812 -437.893760 -437.892815 -437.935228  28.838 -1635.445331 -1644.613238 -1653.502530 -1526.651586
28581    gdb_28582                Cc1ncc(o1)N2CC2       4.00373    1.151780    0.967320   2.7007   77.32 -0.2209  0.0081  0.2290  1230.4413  0.136440 -418.014906 -418.006767 -418.005823 -418.048394  29.719 -1694.141896 -1704.143762 -1713.626678 -1578.655767
28582    gdb_28583             c1cc([nH]c1C2CC2)N       4.53421    0.975890    0.845680   1.5463   84.65 -0.1749  0.0505  0.2254  1383.4079  0.161337 -382.090642 -382.081972 -382.081027 -382.124551  32.932 -1878.000150 -1889.446542 -1900.114822 -1749.663264
28583    gdb_28584              NC1=CC=C(N1)C1CN1       4.64120    0.977110    0.848910   2.8536   80.91 -0.1829  0.0434  0.2263  1352.5206  0.150209 -398.129630 -398.121073 -398.120129 -398.163817  31.923 -1753.861300 -1764.489420 -1774.565332 -1632.076235
28584    gdb_28585              NC1=CC=C(N1)C1CO1       5.27985    0.929790    0.836030   2.7540   78.74 -0.1818  0.0373  0.2191  1357.2664  0.137161 -418.011492 -418.003034 -418.002090 -418.045302  31.262 -1691.999580 -1701.801270 -1711.284186 -1576.715509
28585    gdb_28586             c1cc([nH]c1N)N2CC2       4.75218    1.015810    0.879290   0.7545   81.72 -0.1673  0.0578  0.2251  1320.4149  0.149460 -398.123912 -398.115413 -398.114469 -398.157370  32.144 -1750.273203 -1760.937719 -1771.013631 -1628.030685
28586    gdb_28587                c1cc(oc1C2CC2)N       3.70256    1.128770    0.929820   1.3697   82.25 -0.1725  0.0386  0.2110  1274.9538  0.148789 -401.965825 -401.957494 -401.956550 -401.999092  31.771 -1811.947298 -1822.717862 -1832.793774 -1689.945115
28587    gdb_28588              NC1=CC=C(O1)C1CN1       3.76441    1.137350    0.933380   3.2420   78.84 -0.1813  0.0252  0.2065  1244.5870  0.137765 -418.006321 -417.998176 -417.997232 -418.039428  30.711 -1688.754731 -1698.752832 -1708.235748 -1573.029521
28588    gdb_28589              NC1=CC=C(O1)C1CO1       3.86302    1.122300    0.923580   2.0065   75.56 -0.1865  0.0185  0.2050  1237.0975  0.124834 -437.886750 -437.878720 -437.877776 -437.919743  29.993 -1625.993791 -1635.175502 -1644.065422 -1516.934609
28589    gdb_28590                c1cc(oc1N)N2CC2       3.83520    1.172760    0.967170   2.1935   78.70 -0.1769  0.0356  0.2125  1217.1594  0.136850 -417.998234 -417.990082 -417.989138 -418.031335  30.849 -1683.680066 -1693.673774 -1703.156690 -1567.951091
28590    gdb_28591              NC1=CN=C(N1)C1CO1       4.08329    1.090290    0.914370   3.1798   73.71 -0.1960  0.0231  0.2190  1246.3079  0.126189 -434.075106 -434.067080 -434.066135 -434.108054  29.773 -1583.313766 -1592.497360 -1601.386653 -1473.866156
28591    gdb_28592              c1c(oc(n1)C2CC2)N       5.28853    0.979820    0.885250   2.3208   78.22 -0.1906  0.0247  0.2153  1317.5395  0.137417 -418.028389 -418.020167 -418.019222 -418.062631  30.483 -1702.602599 -1712.552382 -1722.034671 -1587.589612
28592    gdb_28593              NC1=CN=C(O1)C1CN1       5.43158    0.989760    0.891000   3.2043   74.84 -0.1976  0.0120  0.2097  1282.2458  0.126505 -434.068372 -434.060400 -434.059456 -434.101532  29.382 -1579.088120 -1588.305600 -1597.195520 -1469.773543
28593    gdb_28594              NC1=CN=C(O1)C1CO1       5.31908    0.996580    0.887030   2.8712   71.21 -0.2051  0.0010  0.2060  1267.3269  0.113376 -453.945403 -453.937504 -453.936560 -453.978631  28.772 -1514.194905 -1522.569640 -1530.866564 -1411.660562
28594    gdb_28595              c1c(oc(n1)N2CC2)N       4.94431    1.081580    0.931930   1.4593   74.37 -0.1878  0.0298  0.2176  1233.4874  0.125886 -434.062558 -434.054631 -434.053687 -434.095485  29.422 -1575.439783 -1584.685501 -1593.575421 -1465.978996
28595    gdb_28596              c1c(oc(n1)N)C2CC2       3.97553    1.113960    0.935430   2.0689   77.39 -0.1929  0.0295  0.2224  1251.7880  0.137862 -418.033653 -418.025680 -418.024736 -418.066516  30.357 -1705.905807 -1716.011839 -1725.494755 -1590.027485
28596    gdb_28597              NC1=NC=C(O1)C1CN1       4.04670    1.121970    0.938730   2.8174   73.95 -0.2014  0.0161  0.2175  1221.6707  0.126782 -434.073337 -434.065535 -434.064591 -434.106078  29.320 -1582.203703 -1591.527859 -1600.417779 -1472.626199
28597    gdb_28598              NC1=NC=C(O1)C1CO1       4.15798    1.108580    0.929670   1.5021   70.47 -0.2086  0.0092  0.2177  1213.2990  0.113853 -453.953602 -453.945901 -453.944957 -453.986267  28.586 -1519.339851 -1527.838833 -1536.135757 -1416.452220
28598    gdb_28599              c1c(oc(n1)N)N2CC2       4.12658    1.156580    0.973000   3.0438   73.99 -0.1980  0.0263  0.2244  1194.6503  0.125906 -434.065570 -434.057772 -434.056827 -434.098255  29.457 -1577.329840 -1586.656506 -1595.545799 -1467.717196
28599    gdb_28600             c1cc([nH]c1C2CC2)O       4.58869    0.977030    0.846080   0.8434   80.10 -0.1749  0.0560  0.2308  1355.1791  0.148703 -401.969399 -401.960949 -401.960005 -402.002968  32.229 -1814.190015 -1824.885906 -1834.961818 -1692.377340
28600    gdb_28601              OC1=CC=C(N1)C1CN1       4.66205    0.981430    0.850220   2.5383   76.31 -0.1842  0.0486  0.2328  1322.9773  0.137608 -418.008187 -417.999871 -417.998927 -418.041976  31.170 -1689.925663 -1699.816459 -1709.299375 -1574.628414
28601    gdb_28602              OC1=CC=C(N1)C1CO1       5.31062    0.933190    0.836730   2.5752   74.03 -0.1811  0.0405  0.2216  1327.3248  0.124537 -437.889868 -437.881639 -437.880695 -437.923238  30.556 -1627.950364 -1637.007201 -1645.897121 -1519.127753
28602    gdb_28603             c1cc([nH]c1N2CC2)O       4.82714    1.015220    0.879540   0.9700   77.08 -0.1653  0.0633  0.2286  1292.9815  0.136758 -418.002146 -417.993829 -417.992885 -418.035355  31.507 -1686.134881 -1696.025050 -1705.507966 -1570.473677
28603    gdb_28604           c1c([nH]c(n1)C2CC2)O       5.42266    0.949430    0.862890   2.4708   76.74 -0.1867  0.0459  0.2325  1330.0237  0.137422 -418.031172 -418.022936 -418.021991 -418.065027  30.876 -1704.348957 -1714.289955 -1723.772243 -1589.093124
28604    gdb_28605              OC1=CN=C(N1)C1CN1       5.55982    0.960490    0.869450   3.4624   73.22 -0.1947  0.0317  0.2265  1293.1359  0.126547 -434.072389 -434.064406 -434.063462 -434.105454  29.692 -1581.608824 -1590.819401 -1599.709321 -1472.234633
28605    gdb_28606              OC1=CN=C(N1)C1CO1       4.12245    1.093840    0.916250   2.1521   69.31 -0.1998  0.0242  0.2240  1219.2446  0.113588 -453.952479 -453.944686 -453.943742 -453.985169  28.933 -1518.635158 -1527.076409 -1535.373333 -1415.763215
28606    gdb_28607           c1c([nH]c(n1)N2CC2)O       5.35698    1.013390    0.906180   1.6627   72.84 -0.1887  0.0466  0.2354  1255.9044  0.125728 -434.067018 -434.059011 -434.058067 -434.100333  29.863 -1578.238473 -1587.433990 -1596.323910 -1469.021159
28607    gdb_28608           c1c([nH]c(n1)O)C2CC2       4.92823    0.975900    0.857020   2.2655   75.37 -0.1963  0.0456  0.2418  1325.5959  0.138088 -418.038827 -418.030876 -418.029932 -418.071815  30.343 -1709.152538 -1719.272376 -1728.755292 -1593.352655
28608    gdb_28609              OC1=NC=C(N1)C1CN1       5.04363    0.977300    0.860020   2.5263   71.70 -0.2058  0.0377  0.2435  1295.3597  0.126916 -434.076882 -434.069051 -434.068107 -434.110029  29.324 -1584.428222 -1593.734181 -1602.624101 -1475.105487
28609    gdb_28610              OC1=NC=C(N1)C1CO1       5.61402    0.943140    0.850880   3.2534   69.00 -0.2026  0.0309  0.2335  1292.3774  0.113838 -453.957873 -453.950114 -453.949169 -453.990828  28.701 -1522.019942 -1530.482528 -1538.778825 -1419.314289
28610    gdb_28611           c1c([nH]c(n1)O)N2CC2       5.15341    1.019050    0.892280   2.2104   72.49 -0.1854  0.0530  0.2384  1261.5978  0.126159 -434.071190 -434.063393 -434.062449 -434.103864  29.581 -1580.856441 -1590.183735 -1599.073655 -1471.236894
28611    gdb_28612              c1c(oc(n1)O)C2CC2       4.04830    1.112600    0.937480   0.8686   72.81 -0.2072  0.0244  0.2315  1228.5509  0.125734 -437.911398 -437.903796 -437.902852 -437.943997  28.846 -1641.460633 -1650.910918 -1659.800838 -1532.154212
28612    gdb_28613              c1c(oc(n1)O)N2CC2       4.20388    1.154830    0.974980   1.3285   69.48 -0.2132  0.0211  0.2343  1171.7347  0.113775 -453.943628 -453.936202 -453.935257 -453.976043  27.940 -1513.081076 -1521.752623 -1530.048920 -1410.036568
28613    gdb_28614                 Cc1ccc(cc1)C=O       5.01041    0.985300    0.827590   3.7063   87.79 -0.2503 -0.0576  0.1927  1351.9326  0.136782 -384.782146 -384.773932 -384.772988 -384.816398  29.974 -1845.633863 -1855.589921 -1865.072837 -1731.243365
28614    gdb_28615                 Cc1ccc(nc1)C=O       5.14518    1.008090    0.847360   5.3622   83.30 -0.2488 -0.0688  0.1800  1314.0108  0.124793 -400.823085 -400.814939 -400.813994 -400.857313  29.078 -1722.719283 -1731.828831 -1740.718124 -1614.691099
28615    gdb_28616                 Cc1cnc(cn1)C=O       5.23906    1.038720    0.871510   3.4167   78.98 -0.2511 -0.0823  0.1688  1267.7270  0.113073 -416.874385 -416.866460 -416.865516 -416.907596  28.189 -1606.306323 -1614.665371 -1622.962295 -1504.017336
28616    gdb_28617                 Cc1cnc(nc1)C=O       5.34629    1.031340    0.869210   5.2647   77.84 -0.2557 -0.0771  0.1786  1273.6132  0.113029 -416.872905 -416.864835 -416.863891 -416.907345  28.181 -1605.377610 -1613.645669 -1621.942593 -1503.859831
28617    gdb_28618                 Cc1ccc(cn1)C=O       5.05034    1.015990    0.850260   3.9548   83.16 -0.2513 -0.0683  0.1831  1307.3791  0.125034 -400.830001 -400.821965 -400.821021 -400.863251  29.044 -1727.059135 -1736.237709 -1745.127629 -1618.417247
28618    gdb_28619                 Cc1ncc(cn1)C=O       5.28770    1.031940    0.868040   1.9144   78.05 -0.2603 -0.0797  0.1806  1269.4332  0.113094 -416.880646 -416.872636 -416.871691 -416.914330  28.178 -1610.235157 -1618.540866 -1626.837163 -1508.242982
28619    gdb_28620                 Cc1cnc(cn1)C=O       5.23906    1.038720    0.871510   3.4167   78.98 -0.2511 -0.0823  0.1688  1267.7269  0.113074 -416.874385 -416.866460 -416.865516 -416.907596  28.189 -1606.306323 -1614.665371 -1622.962295 -1504.017336
28620    gdb_28621                 c1cc(ccc1C=O)N       5.07566    0.996600    0.833480   5.4128   87.59 -0.2168 -0.0425  0.1744  1307.9557  0.126298 -400.836268 -400.828555 -400.827611 -400.868325  29.895 -1730.991734 -1740.372994 -1749.262914 -1621.601228
28621    gdb_28622                 c1cc(ncc1N)C=O       5.21211    1.019830    0.853370   6.7904   83.37 -0.2281 -0.0534  0.1747  1270.6549  0.114243 -416.876404 -416.868755 -416.867811 -416.908541  29.030 -1607.573264 -1616.105504 -1624.402428 -1504.610332
28622    gdb_28623               c1c(ncc(n1)N)C=O       5.43145    1.041480    0.874110   5.6497   79.30 -0.2398 -0.0644  0.1754  1229.1834  0.102408 -432.929929 -432.922328 -432.921384 -432.962130  28.166 -1492.556512 -1500.229692 -1507.933620 -1396.011115
28623    gdb_28624               c1c(cnc(n1)C=O)N       5.42232    1.043460    0.875510   6.9364   78.40 -0.2406 -0.0625  0.1782  1230.6526  0.102373 -432.925462 -432.917890 -432.916946 -432.957625  28.161 -1489.753429 -1497.444807 -1505.148735 -1393.184187
28624    gdb_28625                 c1cc(ncc1C=O)N       5.10777    1.031680    0.858590   5.3989   82.96 -0.2274 -0.0495  0.1779  1261.1521  0.114660 -416.891301 -416.883672 -416.882728 -416.923387  28.906 -1616.921266 -1625.466056 -1633.762980 -1513.926331
28625    gdb_28626               c1c(cnc(n1)N)C=O       5.34039    1.052580    0.879270   3.9506   77.81 -0.2428 -0.0565  0.1862  1220.0897  0.102805 -432.948615 -432.940801 -432.939857 -432.981345  28.043 -1504.282145 -1511.821666 -1519.525594 -1408.068700
28626    gdb_28627               c1c(ncc(n1)N)C=O       5.43145    1.041480    0.874110   5.6497   79.30 -0.2398 -0.0644  0.1754  1229.1834  0.102408 -432.929929 -432.922328 -432.921384 -432.962130  28.166 -1492.556512 -1500.229692 -1507.933620 -1396.011115
28627    gdb_28628               c1c(ncc(n1)O)C=O       5.33650    1.056450    0.881870   3.0126   72.17 -0.2563 -0.0747  0.1816  1196.4048  0.090770 -452.813806 -452.806770 -452.805826 -452.845573  26.053 -1431.959223 -1439.098393 -1446.209325 -1341.879051
28628    gdb_28629                 c1cc(ncc1C=O)O       5.14561    1.032950    0.860260   2.9093   76.03 -0.2519 -0.0615  0.1904  1235.0542  0.102825 -436.771383 -436.764237 -436.763292 -436.803195  26.879 -1553.942580 -1561.901904 -1569.605204 -1457.513272
28629    gdb_28630               c1c(cnc(n1)O)C=O       5.38615    1.051790    0.879960   0.9582   70.83 -0.2661 -0.0731  0.1930  1196.9822  0.091287 -452.822369 -452.815361 -452.814417 -452.854180  25.732 -1437.332582 -1444.489322 -1451.600254 -1347.280021
28630    gdb_28631               c1c(ncc(n1)O)C=O       5.33637    1.056460    0.881880   3.0125   72.17 -0.2563 -0.0747  0.1816  1196.3944  0.090770 -452.813806 -452.806770 -452.805826 -452.845572  26.053 -1431.959223 -1439.098393 -1446.209325 -1341.878423
28631    gdb_28632                 Cc1ccc(cc1)C#C       5.55017    0.975900    0.834270   1.1192   95.63 -0.2244 -0.0253  0.1991  1355.7905  0.136231 -347.601688 -347.593285 -347.592340 -347.635547  31.565 -1869.070697 -1878.908783 -1888.391072 -1754.689612
28632    gdb_28633                 Cc1ccc(cc1)C#N       5.52571    0.980260    0.836890   5.1296   88.10 -0.2567 -0.0471  0.2095  1323.9224  0.126154 -363.708107 -363.700078 -363.699133 -363.742596  29.292 -1787.245406 -1796.429000 -1805.318293 -1679.637025
28633    gdb_28634                 Cc1ccc(nc1)C#C       5.71256    1.002910    0.857660   2.5800   91.36 -0.2365 -0.0400  0.1965  1312.5232  0.124617 -363.647086 -363.638898 -363.637954 -363.680320  30.426 -1748.954179 -1758.038000 -1766.927920 -1640.558275
28634    gdb_28635                 Cc1ccc(nc1)C#N       5.69365    1.006680    0.859990   6.2229   83.73 -0.2701 -0.0625  0.2076  1282.0560  0.114386 -379.751813 -379.743989 -379.743045 -379.784983  28.287 -1666.067143 -1674.490196 -1682.787120 -1564.008452
28635    gdb_28636                 Cc1cnc(cn1)C#C       5.87020    1.026050    0.878130   0.7305   87.75 -0.2476 -0.0594  0.1882  1271.9648  0.112624 -379.693830 -379.685771 -379.684827 -379.726924  29.536 -1629.682289 -1637.957877 -1646.254801 -1527.575907
28636    gdb_28637                 Cc1cnc(cn1)C#N       5.85252    1.029540    0.880280   4.8761   80.14 -0.2723 -0.0823  0.1899  1242.3127  0.102293 -395.796663 -395.788954 -395.788010 -395.829674  27.456 -1545.606750 -1553.212787 -1560.916715 -1449.825659
28637    gdb_28638                 Cc1cnc(nc1)C#C       5.90858    1.029200    0.881350   2.6197   86.46 -0.2503 -0.0491  0.2012  1270.8083  0.112664 -379.695122 -379.686962 -379.686018 -379.729207  29.484 -1630.493030 -1638.705241 -1647.002165 -1529.008510
28638    gdb_28639                 Cc1cnc(nc1)C#N       5.89458    1.032600    0.883530   6.8352   78.88 -0.2752 -0.0730  0.2022  1241.5059  0.102379 -395.798003 -395.790224 -395.789280 -395.831737  27.410 -1546.447612 -1554.009723 -1561.713651 -1451.120210
28639    gdb_28640                 Cc1ccc(cn1)C#C       5.69358    1.000310    0.855310   1.6294   91.27 -0.2362 -0.0384  0.1978  1313.0825  0.124625 -363.651417 -363.643218 -363.642274 -363.684642  30.502 -1751.671921 -1760.748838 -1769.638758 -1643.270368
28640    gdb_28641                 Cc1ccc(cn1)C#N       5.67003    1.004460    0.857810   4.4402   83.84 -0.2700 -0.0608  0.2092  1281.9893  0.114456 -379.756240 -379.748428 -379.747484 -379.789287  28.300 -1668.845125 -1677.275709 -1685.572633 -1566.709250
28641    gdb_28642                 Cc1ncc(cn1)C#C       5.89400    1.021270    0.875140   1.1208   86.43 -0.2478 -0.0488  0.1991  1273.3696  0.112691 -379.703094 -379.694932 -379.693988 -379.736990  29.585 -1635.495532 -1643.706487 -1652.003411 -1533.892412
28642    gdb_28643                 Cc1ncc(cn1)C#N       5.86816    1.025300    0.877510   2.9438   79.14 -0.2698 -0.0723  0.1975  1242.9892  0.102430 -395.806218 -395.798425 -395.797481 -395.840015  27.439 -1551.602599 -1559.155925 -1566.859853 -1456.314730
28643    gdb_28644                 Cc1cnc(cn1)C#C       5.87019    1.026060    0.878130   0.7305   87.75 -0.2476 -0.0594  0.1882  1271.9583  0.112625 -379.693830 -379.685771 -379.684827 -379.726924  29.536 -1629.682289 -1637.957877 -1646.254801 -1527.575907
28644    gdb_28645                 Cc1cnc(cn1)C#N       5.85250    1.029530    0.880280   4.8761   80.14 -0.2723 -0.0823  0.1899  1242.3167  0.102293 -395.796663 -395.788954 -395.788010 -395.829675  27.456 -1545.606750 -1553.212787 -1560.916715 -1449.826287
28645    gdb_28646                 C#Cc1ccc(cc1)N       5.62870    0.985450    0.839210   2.7133   94.24 -0.1972 -0.0098  0.1874  1314.2761  0.125676 -363.653576 -363.645621 -363.644677 -363.685645  31.512 -1753.026713 -1762.256743 -1771.146663 -1643.899760
28646    gdb_28647                 c1cc(ccc1C#N)N       5.60063    0.990860    0.842380   6.7456   86.95 -0.2213 -0.0299  0.1914  1281.4866  0.115687 -379.761534 -379.754013 -379.753069 -379.793371  29.211 -1672.167158 -1680.780346 -1689.077270 -1569.271997
28647    gdb_28648                 C#Cc1ccc(cn1)N       5.79628    1.013000    0.862890   3.7990   90.24 -0.2081 -0.0261  0.1820  1271.4994  0.113906 -379.698302 -379.690507 -379.689563 -379.730305  30.405 -1632.488509 -1640.929760 -1649.226684 -1529.697515
28648    gdb_28649                 c1cc(ncc1N)C#N       5.77252    1.018110    0.865930   7.7586   82.94 -0.2328 -0.0462  0.1866  1239.9167  0.103749 -395.804710 -395.797310 -395.796366 -395.836491  28.257 -1550.656315 -1558.456252 -1566.160180 -1454.103388
28649    gdb_28650                 C#Cc1cnc(cn1)N       5.95051    1.040200    0.885830   2.6653   86.66 -0.2173 -0.0444  0.1729  1228.6563  0.102132 -395.752267 -395.744619 -395.743675 -395.784220  29.440 -1517.747861 -1525.392175 -1533.096103 -1421.302865
28650    gdb_28651               c1c(ncc(n1)N)C#N       5.92369    1.045570    0.888930   6.9355   79.27 -0.2436 -0.0638  0.1798  1197.5213  0.091799 -411.857444 -411.850092 -411.849148 -411.889289  27.431 -1435.143203 -1442.084080 -1449.195012 -1345.007811
28651    gdb_28652                 C#Cc1ncc(cn1)N       6.00001    1.039960    0.886940   4.1421   85.77 -0.2210 -0.0377  0.1832  1230.0973  0.101963 -395.745726 -395.738038 -395.737094 -395.777716  29.462 -1513.643324 -1521.262539 -1528.966467 -1417.221546
28652    gdb_28653               c1c(cnc(n1)C#N)N       5.98027    1.044780    0.889840   8.4438   78.57 -0.2463 -0.0577  0.1886  1199.6626  0.091699 -411.850386 -411.843076 -411.842132 -411.882145  27.414 -1430.714245 -1437.681477 -1444.792409 -1340.524886
28653    gdb_28654                 C#Cc1ccc(nc1)N       5.76688    1.013940    0.862770   2.4767   89.93 -0.2073 -0.0202  0.1871  1269.1726  0.114224 -379.710230 -379.702469 -379.701525 -379.742196  30.351 -1639.973436 -1648.436023 -1656.732947 -1537.159224
28654    gdb_28655                 c1cc(ncc1C#N)N       5.73768    1.019570    0.866020   6.2424   82.70 -0.2324 -0.0392  0.1932  1236.8911  0.104077 -395.817055 -395.809647 -395.808703 -395.848874  28.191 -1558.402914 -1566.197831 -1573.901759 -1461.873832
28655    gdb_28656                 C#Cc1cnc(nc1)N       5.95295    1.039920    0.885450   1.1199   85.00 -0.2189 -0.0350  0.1839  1226.6087  0.102514 -395.767860 -395.760118 -395.759173 -395.799933  29.457 -1527.532609 -1535.117937 -1542.821238 -1431.162914
28656    gdb_28657               c1c(cnc(n1)N)C#N       5.91709    1.045750    0.888690   5.2599   77.88 -0.2463 -0.0534  0.1929  1194.9277  0.092071 -411.873714 -411.866090 -411.865146 -411.906262  27.382 -1445.352775 -1452.122969 -1459.233901 -1355.658521
28657    gdb_28658                 C#Cc1cnc(cn1)N       5.95051    1.040200    0.885830   2.6654   86.66 -0.2173 -0.0444  0.1729  1228.6552  0.102132 -395.752267 -395.744619 -395.743675 -395.784220  29.440 -1517.747861 -1525.392175 -1533.096103 -1421.302865
28658    gdb_28659               c1c(ncc(n1)N)C#N       5.92369    1.045570    0.888930   6.9355   79.27 -0.2436 -0.0638  0.1798  1197.5213  0.091799 -411.857444 -411.850092 -411.849148 -411.889289  27.431 -1435.143203 -1442.084080 -1449.195012 -1345.007811
28659    gdb_28660                 C#Cc1ccc(cc1)O       5.66489    0.986190    0.839960   1.6706   87.77 -0.2133 -0.0171  0.1962  1288.0188  0.113351 -383.531020 -383.523377 -383.522433 -383.562909  30.066 -1688.392658 -1696.929918 -1705.226842 -1585.890318
28660    gdb_28661                 c1cc(ccc1C#N)O       5.63746    0.991290    0.843050   5.2455   80.63 -0.2423 -0.0390  0.2033  1255.8543  0.103381 -399.637855 -399.630656 -399.629711 -399.669517  27.685 -1606.828411 -1614.755105 -1622.458405 -1510.561000
28661    gdb_28662                 C#Cc1ccc(cn1)O       5.83361    1.013630    0.863580   3.6030   83.84 -0.2248 -0.0337  0.1911  1245.9362  0.101556 -399.574377 -399.566884 -399.565940 -399.606207  28.974 -1566.995395 -1574.737601 -1582.441529 -1470.833405
28662    gdb_28663                 C#Cc1cnc(cn1)O       6.00187    1.041950    0.887820   1.5187   80.05 -0.2368 -0.0555  0.1814  1202.7358  0.090195 -415.631900 -415.624692 -415.623748 -415.663596  27.528 -1454.487423 -1461.519289 -1468.630221 -1364.618722
28663    gdb_28664               c1c(ncc(n1)O)C#N       5.97665    1.046740    0.890740   4.9262   72.84 -0.2692 -0.0770  0.1922  1172.5110  0.079957 -431.735325 -431.728502 -431.727557 -431.766824  25.357 -1370.783370 -1377.167647 -1383.684955 -1287.168424
28664    gdb_28665                 C#Cc1ncc(cn1)O       6.03922    1.040720    0.887740   2.8373   79.33 -0.2400 -0.0466  0.1933  1204.7050  0.089669 -415.621155 -415.613794 -415.612850 -415.652949  27.963 -1447.744839 -1454.680696 -1461.791628 -1357.937634
28665    gdb_28666                 C#Cc1ccc(nc1)O       5.81511    1.015940    0.864840   0.4696   83.31 -0.2260 -0.0301  0.1958  1242.4520  0.102309 -399.591513 -399.584180 -399.583236 -399.623239  28.460 -1577.748389 -1585.590996 -1593.294924 -1481.521139
28666    gdb_28667                 c1cc(ncc1C#N)O       5.78625    1.021090    0.867920   3.8646   76.28 -0.2567 -0.0511  0.2056  1211.0242  0.092210 -415.696810 -415.689886 -415.688942 -415.728338  26.171 -1495.219033 -1502.429111 -1509.540043 -1405.244910
28667    gdb_28668                 C#Cc1cnc(nc1)O       6.02860    1.039230    0.886420   1.9381   78.34 -0.2419 -0.0490  0.1929  1202.9640  0.090751 -415.643454 -415.636275 -415.635331 -415.675164  27.282 -1461.737662 -1468.787726 -1475.898658 -1371.877746
28668    gdb_28669               c1c(cnc(n1)O)C#N       5.99687    1.044120    0.889280   3.0269   71.47 -0.2764 -0.0693  0.2070  1172.4100  0.080571 -431.746997 -431.740212 -431.739268 -431.778518  25.053 -1378.107655 -1384.515777 -1391.033713 -1294.506514
28669    gdb_28670                 C#Cc1cnc(cn1)O       6.00187    1.041950    0.887820   1.5187   80.05 -0.2368 -0.0555  0.1814  1202.7350  0.090195 -415.631900 -415.624692 -415.623748 -415.663596  27.528 -1454.487423 -1461.519289 -1468.630221 -1364.618722
28670    gdb_28671               c1c(ncc(n1)O)C#N       5.97665    1.046740    0.890740   4.9262   72.84 -0.2692 -0.0770  0.1922  1172.5111  0.079957 -431.735325 -431.728502 -431.727557 -431.766824  25.357 -1370.783370 -1377.167647 -1383.684955 -1287.168424
28671    gdb_28672              Cc1ccc([nH]1)CC#C       3.27406    1.075680    0.834460   1.3862   85.71 -0.1908  0.0420  0.2329  1373.5873  0.147133 -364.825210 -364.816082 -364.815138 -364.859766  33.727 -1860.385972 -1870.657040 -1880.732952 -1739.448673
28672    gdb_28673                 Cc1ccc(o1)CC#C       3.45546    1.029130    0.868350   0.8571   82.00 -0.2102  0.0178  0.2280  1354.1764  0.134512 -384.695223 -384.686344 -384.685400 -384.729564  32.467 -1791.088899 -1800.627663 -1810.110579 -1676.754249
28673    gdb_28674              Cc1ccc([nH]1)CC#N       3.37368    1.052740    0.836050   2.6755   80.94 -0.2064  0.0235  0.2299  1352.3404  0.136842 -380.933287 -380.924508 -380.923564 -380.967769  31.681 -1779.601091 -1789.201979 -1798.684895 -1664.994730
28674    gdb_28675                 Cc1ccc(o1)CC#N       3.51573    1.025380    0.869100   4.1924   77.18 -0.2253  0.0012  0.2265  1326.8706  0.124291 -400.803252 -400.794757 -400.793813 -400.837417  30.337 -1710.273897 -1719.164444 -1728.054364 -1602.206180
28675    gdb_28676              Cc1cnc([nH]1)CC#C       3.37591    1.103470    0.840250   3.1955   80.77 -0.2087  0.0349  0.2436  1340.0829  0.135774 -380.887870 -380.878933 -380.877989 -380.923163  32.400 -1751.101515 -1760.603256 -1770.086172 -1637.004064
28676    gdb_28677                 Cc1cnc(o1)CC#C       3.54627    1.056040    0.878270   1.8411   77.27 -0.2317  0.0040  0.2357  1319.4365  0.123257 -400.757463 -400.748792 -400.747848 -400.791690  31.193 -1681.540887 -1690.320993 -1699.210913 -1573.512075
28677    gdb_28678              Cc1cnc([nH]1)CC#N       3.43728    1.100010    0.845090   1.9125   75.94 -0.2235  0.0164  0.2399  1310.4708  0.125503 -396.994907 -396.986338 -396.985393 -397.029715  30.319 -1669.664025 -1678.507509 -1687.396801 -1561.639605
28678    gdb_28679                 Cc1cnc(o1)CC#N       3.60299    1.054320    0.878580   3.8802   72.57 -0.2467 -0.0133  0.2334  1292.1470  0.112970 -416.864262 -416.855969 -416.855025 -416.898292  29.100 -1599.954050 -1608.082174 -1616.379098 -1498.178993
28679    gdb_28680              Cc1[nH]c(cn1)CC#C       3.51470    1.053130    0.839390   3.1074   81.07 -0.2110  0.0306  0.2416  1352.5573  0.135857 -380.886667 -380.877741 -380.876797 -380.921183  32.389 -1750.346622 -1759.855266 -1769.338182 -1635.761596
28680    gdb_28681                 Cc1ncc(o1)CC#C       3.65672    1.024800    0.872380   1.2827   77.29 -0.2331  0.0045  0.2376  1328.9630  0.123220 -400.757740 -400.749031 -400.748087 -400.791998  31.207 -1681.714707 -1690.470968 -1699.360888 -1573.705348
28681    gdb_28682              Cc1[nH]c(cn1)CC#N       3.62628    1.031430    0.839950   2.1762   76.36 -0.2276  0.0125  0.2400  1331.8735  0.125506 -396.993936 -396.985351 -396.984406 -397.028404  30.366 -1669.054713 -1677.888157 -1686.777450 -1560.816941
28682    gdb_28683                 Cc1ncc(o1)CC#N       3.72289    1.020810    0.872300   3.1428   72.53 -0.2494 -0.0120  0.2375  1302.3691  0.112920 -416.864693 -416.856355 -416.855410 -416.898803  29.122 -1600.224506 -1608.324392 -1616.620689 -1498.499650
28683    gdb_28684              C#CCc1ccc([nH]1)N       3.36370    1.066860    0.837640   1.2086   81.81 -0.1806  0.0464  0.2270  1344.0088  0.136190 -380.869174 -380.860132 -380.859188 -380.903644  33.510 -1739.369607 -1748.805460 -1758.288376 -1624.755715
28684    gdb_28685                 C#CCc1ccc(o1)N       3.52107    1.036730    0.874090   1.4752   78.81 -0.1840  0.0311  0.2151  1316.0374  0.123615 -400.741518 -400.732787 -400.731843 -400.775477  32.386 -1671.535256 -1680.277712 -1689.167632 -1563.338272
28685    gdb_28686              c1cc([nH]c1CC#N)N       3.50262    1.031420    0.840110   2.9911   77.39 -0.1920  0.0270  0.2190  1325.5929  0.125933 -396.977682 -396.969031 -396.968087 -397.011902  31.506 -1658.855182 -1667.647211 -1676.537131 -1550.461787
28686    gdb_28687                 c1cc(oc1CC#N)N       3.57429    1.036130    0.876470   3.7575   74.19 -0.1972  0.0140  0.2112  1286.6008  0.113401 -416.850237 -416.841909 -416.840965 -416.883966  30.265 -1591.153236 -1599.259397 -1607.556321 -1489.189299
28687    gdb_28688                 C#CCc1ncc(o1)N       3.62380    1.060860    0.886130   2.6285   74.29 -0.2024  0.0155  0.2178  1281.2668  0.112306 -416.802863 -416.794341 -416.793397 -416.836707  31.118 -1561.425625 -1569.410049 -1577.706973 -1459.533851
28688    gdb_28689            c1c([nH]c(n1)CC#N)N       3.56251    1.078940    0.849500   2.7653   72.57 -0.2081  0.0184  0.2265  1283.4779  0.114627 -413.038418 -413.030028 -413.029084 -413.072553  30.098 -1548.363397 -1556.430025 -1564.726949 -1446.294038
28689    gdb_28690               c1c(oc(n1)CC#N)N       3.67772    1.061280    0.887960   3.8074   69.78 -0.2152 -0.0022  0.2129  1252.2852  0.102022 -432.910300 -432.902172 -432.901228 -432.943902  29.037 -1480.239138 -1487.581621 -1495.285549 -1384.572881
28690    gdb_28691                 C#CCc1cnc(o1)N       3.75872    1.030170    0.878780   1.5012   73.92 -0.2069  0.0220  0.2289  1290.6768  0.112710 -416.808975 -416.800616 -416.799671 -416.842463  30.939 -1565.260960 -1573.347668 -1581.643965 -1463.145793
28691    gdb_28692               c1c(oc(n1)N)CC#N       3.82054    1.028740    0.880150   2.6164   69.31 -0.2209  0.0048  0.2257  1262.1951  0.102402 -432.916694 -432.908709 -432.907765 -432.950007  28.875 -1484.251430 -1491.683647 -1499.387575 -1388.403823
28692    gdb_28693              C#CCc1ccc([nH]1)O       3.41518    1.065080    0.841170   0.7520   77.58 -0.1802  0.0473  0.2276  1317.3125  0.123680 -400.747792 -400.739046 -400.738102 -400.781668  32.722 -1675.472248 -1684.205291 -1693.095211 -1567.223180
28693    gdb_28694              c1cc([nH]c1CC#N)O       3.55085    1.031540    0.840420   3.7177   72.97 -0.1956  0.0277  0.2233  1300.5759  0.113390 -416.855978 -416.847589 -416.846645 -416.889802  30.648 -1594.755765 -1602.823648 -1611.120572 -1492.851441
28694    gdb_28695              C#CCc1[nH]c(cn1)O       3.50711    1.097250    0.848850   2.3607   72.89 -0.1978  0.0375  0.2353  1281.5124  0.112327 -416.808524 -416.799993 -416.799049 -416.842501  31.335 -1564.977953 -1572.956730 -1581.253654 -1463.169638
28695    gdb_28696            c1c([nH]c(n1)CC#N)O       3.61896    1.074670    0.850720   3.1182   68.35 -0.2129  0.0172  0.2301  1259.5730  0.102046 -432.915564 -432.907419 -432.906475 -432.949325  29.242 -1483.542345 -1490.874160 -1498.578088 -1387.975862
28696    gdb_28697              C#CCc1cnc([nH]1)O       3.70438    1.043040    0.847360   1.7988   72.92 -0.2029  0.0371  0.2400  1294.7867  0.112997 -416.816613 -416.808332 -416.807387 -416.850109  30.863 -1570.053873 -1578.189528 -1586.485824 -1467.943726
28697    gdb_28698            c1c([nH]c(n1)O)CC#N       3.84429    1.016120    0.845890   2.5336   68.31 -0.2189  0.0174  0.2363  1276.7459  0.102628 -432.923858 -432.915916 -432.914972 -432.957279  28.832 -1488.746905 -1496.206104 -1503.910032 -1392.967069
28698    gdb_28699              Cc1ccc([nH]1)CC=O       3.21977    1.067980    0.847650   0.9837   83.17 -0.1982 -0.0269  0.1712  1359.2208  0.147220 -402.005440 -401.996307 -401.995362 -402.040739  32.502 -1836.806067 -1847.073369 -1857.148654 -1716.078983
28699    gdb_28700                 Cc1ccc(o1)CC=O       4.16240    0.880770    0.790060   2.9088   78.58 -0.2136 -0.0254  0.1882  1446.8165  0.134341 -421.875916 -421.866996 -421.866051 -421.911161  31.340 -1767.799530 -1777.311938 -1786.794227 -1653.776124
28700    gdb_28701               CC1=CC=C(N1)OC=N       5.81706    0.838990    0.751690   2.6201   81.06 -0.1958  0.0122  0.2080  1491.4432  0.136108 -418.042778 -418.033945 -418.033001 -418.076999  31.887 -1711.631826 -1721.198201 -1730.681117 -1596.605662
28701    gdb_28702              Cc1ccc([nH]1)OC=O       5.59243    0.840250    0.755390   3.6934   75.48 -0.2069 -0.0057  0.2012  1459.5727  0.123791 -437.945444 -437.936779 -437.935835 -437.979523  30.891 -1662.824804 -1671.608047 -1680.497967 -1554.447097
28702    gdb_28703                 Cc1ccc(o1)NC=N       3.54901    1.068380    0.942230   2.1672   78.64 -0.2091  0.0188  0.2279  1291.4990  0.136087 -418.041467 -418.032576 -418.031632 -418.076316  31.789 -1710.809162 -1720.339141 -1729.822057 -1596.177073
28703    gdb_28704              Cc1ccc([nH]1)NC=O       5.39134    0.919090    0.789090   5.1947   82.35 -0.1823  0.0091  0.1914  1408.5703  0.136395 -418.072288 -418.063288 -418.062344 -418.106834  32.324 -1730.149617 -1739.611198 -1749.094114 -1615.327393
28704    gdb_28705                 Cc1ccc(o1)NC=O       5.37693    0.950760    0.811990   3.3000   78.10 -0.1969 -0.0041  0.1928  1362.1452  0.124332 -437.948529 -437.940108 -437.939164 -437.982056  30.459 -1664.760669 -1673.697025 -1682.586945 -1556.036577
28705    gdb_28706               CC1=CC=C(OC=N)O1       5.71399    0.869610    0.775010   3.3889   77.20 -0.2118  0.0024  0.2142  1442.0141  0.123634 -437.913456 -437.904952 -437.904008 -437.947492  30.355 -1642.752046 -1651.636318 -1660.526238 -1534.347356
28706    gdb_28707                 Cc1ccc(o1)OC=O       5.33067    0.876910    0.783260   4.0068   71.47 -0.2242 -0.0129  0.2113  1406.2164  0.111282 -457.815842 -457.807493 -457.806549 -457.849863  29.376 -1593.769321 -1601.862305 -1610.159229 -1492.092783
28707    gdb_28708              Cc1cnc([nH]1)CC=O       3.25347    1.168460    0.868810   1.6607   76.71 -0.2077 -0.0392  0.1685  1297.8019  0.135971 -418.070269 -418.061578 -418.060634 -418.105079  30.879 -1728.882676 -1738.538157 -1748.021073 -1614.226114
28708    gdb_28709                 Cc1cnc(o1)CC=O       3.78683    0.956830    0.814070   2.6265   73.71 -0.2356 -0.0333  0.2023  1385.5600  0.123092 -437.937861 -437.929155 -437.928211 -437.973098  30.054 -1658.066403 -1666.823919 -1675.713839 -1550.415352
28709    gdb_28710               CC1=CN=C(N1)OC=N       6.65822    0.849240    0.756730   2.6677   76.57 -0.2093  0.0071  0.2164  1459.9641  0.125030 -434.109852 -434.101218 -434.100274 -434.144073  30.509 -1605.117194 -1613.919263 -1622.809183 -1496.468403
28710    gdb_28711              Cc1cnc([nH]1)OC=O       6.64518    0.842940    0.754400   4.6624   71.34 -0.2203 -0.0124  0.2078  1435.6516  0.112619 -454.010356 -454.001890 -454.000946 -454.044415  29.572 -1554.953497 -1562.972434 -1571.269358 -1452.940614
28711    gdb_28712                 Cc1cnc(o1)NC=N       5.65347    0.946560    0.814920   3.7752   78.57 -0.2039  0.0014  0.2054  1373.0435  0.125119 -434.103867 -434.095331 -434.094386 -434.137801  30.462 -1601.361552 -1610.225117 -1619.114410 -1492.532667
28712    gdb_28713              Cc1cnc([nH]1)NC=O       3.46188    1.192080    0.891660   0.4470   76.49 -0.2024 -0.0094  0.1930  1251.7556  0.126269 -434.147856 -434.139691 -434.138747 -434.180867  29.891 -1628.965046 -1638.061416 -1646.951336 -1519.556969
28713    gdb_28714                 Cc1cnc(o1)NC=O       5.71419    0.946550    0.816170   4.9284   73.53 -0.2194 -0.0144  0.2051  1345.6007  0.112824 -454.005329 -453.997019 -453.996075 -454.039194  29.253 -1551.799009 -1559.915838 -1568.212762 -1449.664389
28714    gdb_28715               CC1=CN=C(OC=N)O1       6.52221    0.878400    0.777900   2.6878   72.68 -0.2274 -0.0071  0.2203  1413.7249  0.112519 -453.979980 -453.971630 -453.970686 -454.014059  29.068 -1535.892283 -1543.984012 -1552.280936 -1433.891950
28715    gdb_28716                 Cc1cnc(o1)OC=O       6.51662    0.871640    0.775650   4.1063   67.51 -0.2391 -0.0265  0.2126  1389.7455  0.100065 -473.879886 -473.871696 -473.870752 -473.913718  28.173 -1485.353336 -1492.656913 -1500.360841 -1389.935573
28716    gdb_28717              Cc1[nH]c(cn1)CC=O       3.33601    1.141720    0.866710   2.9958   76.78 -0.2088 -0.0397  0.1691  1301.5943  0.135853 -418.069106 -418.060359 -418.059415 -418.103591  30.971 -1728.152883 -1737.773224 -1747.256140 -1613.292381
28717    gdb_28718                 Cc1ncc(o1)CC=O       4.37545    0.878520    0.790660   2.3878   73.70 -0.2337 -0.0338  0.2000  1424.4921  0.122964 -437.937841 -437.929079 -437.928134 -437.972932  30.148 -1658.053853 -1666.776228 -1675.665521 -1550.311185
28718    gdb_28719               CC1=NC=C(N1)OC=N       6.28225    0.839370    0.758280   2.3896   76.47 -0.2147  0.0040  0.2187  1462.3107  0.124763 -434.102462 -434.093847 -434.092903 -434.136642  30.532 -1600.479902 -1609.293894 -1618.183814 -1491.805384
28719    gdb_28720              Cc1[nH]c(cn1)OC=O       6.03390    0.839280    0.761790   3.3159   71.05 -0.2273 -0.0145  0.2128  1431.4158  0.112410 -454.004637 -453.996184 -453.995240 -454.038681  29.553 -1551.364773 -1559.391868 -1567.688792 -1449.342477
28720    gdb_28721                 Cc1ncc(o1)NC=N       3.70674    1.080160    0.947400   3.2758   74.06 -0.2284  0.0056  0.2341  1261.2950  0.124733 -434.103740 -434.094982 -434.094037 -434.138422  30.618 -1601.281859 -1610.006116 -1618.895409 -1492.922350
28721    gdb_28722              Cc1[nH]c(cn1)NC=O       5.58519    0.935140    0.805050   6.5856   77.02 -0.1994  0.0004  0.1998  1368.7567  0.125035 -434.132510 -434.123751 -434.122807 -434.166912  30.995 -1619.335293 -1628.058923 -1636.948843 -1510.800081
28722    gdb_28723                 Cc1ncc(o1)NC=O       3.80222    1.062060    0.944320   3.4413   69.76 -0.2417 -0.0042  0.2375  1246.0748  0.112578 -454.005156 -453.996679 -453.995735 -454.040098  29.299 -1551.690450 -1559.702485 -1567.999409 -1450.231657
28723    gdb_28724               CC1=NC=C(OC=N)O1       4.58338    0.959440    0.816130   3.0356   71.75 -0.2332 -0.0040  0.2293  1357.9417  0.112038 -453.973807 -453.965359 -453.964415 -454.008321  29.251 -1532.018670 -1540.048903 -1548.345827 -1430.291304
28724    gdb_28725                 Cc1ncc(o1)OC=O       5.73350    0.873880    0.789180   2.4986   67.06 -0.2469 -0.0231  0.2238  1379.8833  0.099850 -473.875749 -473.867558 -473.866614 -473.909716  28.189 -1482.757331 -1490.060281 -1497.764209 -1387.424282
28725    gdb_28726              c1cc([nH]c1CC=O)N       3.36572    1.031330    0.836330   1.9029   79.92 -0.1845 -0.0215  0.1630  1346.8020  0.136299 -418.049846 -418.040866 -418.039922 -418.084811  32.334 -1716.067060 -1725.541191 -1735.024107 -1601.507762
28726    gdb_28727                 c1cc(oc1CC=O)N       4.28578    0.883000    0.795360   3.3986   75.91 -0.1890 -0.0209  0.1681  1406.6064  0.123415 -437.922148 -437.913361 -437.912417 -437.957111  31.277 -1648.206354 -1656.913042 -1665.802962 -1540.383365
28727    gdb_28728               NC1=CC=C(N1)OC=N       5.89174    0.841900    0.755280   3.0329   76.96 -0.1868  0.0152  0.2021  1452.5937  0.125161 -434.086659 -434.077907 -434.076963 -434.120827  31.636 -1590.563378 -1599.291400 -1608.181320 -1481.881329
28728    gdb_28729              c1cc([nH]c1N)OC=O       5.66493    0.843380    0.758790   4.3296   71.57 -0.1958 -0.0027  0.1931  1421.0129  0.112870 -453.989498 -453.980948 -453.980004 -454.023369  30.650 -1541.864914 -1549.831141 -1558.128065 -1439.734059
28729    gdb_28730                 c1cc(oc1N)NC=N       3.62805    1.070000    0.949600   1.0424   75.52 -0.1829  0.0315  0.2144  1254.7230  0.125407 -434.088177 -434.079558 -434.078613 -434.122198  31.546 -1591.515936 -1600.327418 -1609.216710 -1482.741644
28730    gdb_28731              c1cc([nH]c1N)NC=O       3.37725    1.189720    0.882020   2.2648   78.72 -0.1693  0.0063  0.1755  1248.3860  0.126347 -434.125331 -434.116961 -434.116017 -434.158456  31.280 -1614.830406 -1623.798137 -1632.688057 -1505.493865
28731    gdb_28732                 c1cc(oc1N)NC=O       5.45771    0.956930    0.815520   3.9605   74.98 -0.1781  0.0034  0.1814  1322.3869  0.113412 -453.993092 -453.984772 -453.983828 -454.026446  30.358 -1544.120181 -1552.230735 -1560.527659 -1441.664904
28732    gdb_28733               NC1=CC=C(OC=N)O1       4.46641    0.956490    0.815580   3.6517   72.50 -0.1915  0.0136  0.2051  1351.0945  0.112596 -453.959036 -453.950603 -453.949659 -453.993281  30.286 -1522.749735 -1530.789380 -1539.086304 -1420.853568
28733    gdb_28734                 c1cc(oc1N)OC=O       5.14926    0.894620    0.794920   4.6312   67.83 -0.1983 -0.0063  0.1920  1357.6431  0.100284 -473.861721 -473.853459 -473.852515 -473.895730  29.346 -1473.954635 -1481.213032 -1488.916960 -1378.647941
28734    gdb_28735               c1c(oc(n1)CC=O)N       3.81401    0.973960    0.824010   3.2071   71.00 -0.2074 -0.0301  0.1772  1339.0401  0.112150 -453.983478 -453.974946 -453.974001 -454.018135  29.988 -1538.087310 -1546.064832 -1554.361128 -1436.449677
28735    gdb_28736               NC1=CN=C(N1)OC=N       6.78512    0.851890    0.759090   3.2852   72.36 -0.2006  0.0092  0.2097  1421.6279  0.114091 -450.153097 -450.144565 -450.143621 -450.187179  30.251 -1483.649649 -1491.626544 -1499.923468 -1381.291009
28736    gdb_28737            c1c([nH]c(n1)OC=O)N       6.72547    0.846860    0.759020   5.2173   67.23 -0.2101 -0.0100  0.2002  1394.8397  0.101696 -470.053786 -470.045463 -470.044519 -470.087503  29.310 -1433.602041 -1440.821532 -1448.525460 -1337.751924
28737    gdb_28738               c1c(oc(n1)NC=N)N       3.48753    1.210260    0.901620   0.9957   74.69 -0.1821  0.0062  0.1883  1223.6522  0.114407 -450.151329 -450.142906 -450.141962 -450.185530  30.203 -1482.540213 -1490.585506 -1498.882430 -1380.256246
28738    gdb_28739            c1c([nH]c(n1)NC=O)N       3.53124    1.196700    0.896110   1.0345   73.27 -0.1879 -0.0053  0.1826  1217.4114  0.115292 -450.190922 -450.182874 -450.181930 -450.223725  29.719 -1507.385177 -1515.665786 -1523.962710 -1404.223952
28739    gdb_28740               c1c(oc(n1)NC=O)N       3.53200    1.197500    0.898630   0.6776   68.83 -0.2219 -0.0178  0.2041  1206.0337  0.102034 -470.053642 -470.045476 -470.044531 -470.087370  28.807 -1433.511680 -1440.829690 -1448.532990 -1337.668465
28740    gdb_28741               NC1=CN=C(OC=N)O1       6.70188    0.877590    0.779260   1.9194   68.51 -0.2305 -0.0076  0.2229  1378.4057  0.101441 -470.024644 -470.016406 -470.015462 -470.058594  28.836 -1415.315174 -1422.588003 -1430.291931 -1319.611266
28741    gdb_28742               c1c(oc(n1)OC=O)N       6.69794    0.870850    0.777110   3.7220   63.36 -0.2422 -0.0267  0.2156  1354.3474  0.088942 -489.924518 -489.916417 -489.915473 -489.958239  27.973 -1364.756146 -1371.226392 -1378.337324 -1275.646103
28742    gdb_28743               c1c(oc(n1)N)CC=O       4.53399    0.879910    0.795430   2.9188   70.53 -0.2105 -0.0287  0.1818  1385.0824  0.112372 -453.989074 -453.980619 -453.979675 -454.023579  29.929 -1541.598850 -1549.624690 -1557.921614 -1439.865836
28743    gdb_28744               c1c(oc(n1)N)NC=N       5.61792    0.972550    0.829940   4.2098   74.18 -0.1825  0.0111  0.1936  1310.7066  0.114508 -450.157770 -450.149491 -450.148547 -450.190881  30.385 -1486.581999 -1494.717653 -1503.014577 -1383.614047
28744    gdb_28745               c1c(oc(n1)N)NC=O       5.68428    0.972700    0.831450   5.0002   69.44 -0.1961 -0.0045  0.1915  1283.8476  0.102235 -470.058897 -470.050870 -470.049926 -470.091965  29.114 -1436.809240 -1444.214474 -1451.918402 -1340.551869
28745    gdb_28746               NC1=NC=C(OC=N)O1       5.10312    0.922080    0.815540   2.6627   67.73 -0.2146  0.0062  0.2208  1339.0273  0.101491 -470.024739 -470.016615 -470.015670 -470.059024  28.929 -1415.374787 -1422.719153 -1430.422453 -1319.881095
28746    gdb_28747               c1c(oc(n1)N)OC=O       5.61138    0.889340    0.800840   3.3865   63.29 -0.2210 -0.0154  0.2056  1331.3370  0.089245 -489.926972 -489.919072 -489.918128 -489.960467  27.982 -1366.296053 -1372.892428 -1380.003360 -1277.044193
28747    gdb_28748              c1cc([nH]c1CC=O)O       3.36341    1.051290    0.845380   2.3249   75.35 -0.1878 -0.0235  0.1643  1309.6621  0.123756 -437.928283 -437.919544 -437.918600 -437.963079  31.463 -1652.056122 -1660.792930 -1669.682850 -1544.128339
28748    gdb_28749               OC1=CC=C(N1)OC=N       5.87448    0.845020    0.757690   3.3095   72.15 -0.1866  0.0149  0.2015  1421.0275  0.112522 -453.964569 -453.956054 -453.955109 -453.998336  30.939 -1526.221742 -1534.209932 -1542.506228 -1424.025626
28749    gdb_28750              c1cc([nH]c1O)OC=O       5.67968    0.846260    0.760430   4.2043   66.89 -0.1964 -0.0040  0.1924  1390.2301  0.100261 -473.867430 -473.859129 -473.858184 -473.900895  29.905 -1477.537084 -1484.771008 -1492.474308 -1381.889025
28750    gdb_28751              c1cc([nH]c1NC=O)O       3.41479    1.193800    0.884560   2.8058   74.08 -0.1731  0.0055  0.1786  1221.9440  0.113696 -454.003330 -453.995166 -453.994222 -454.036216  30.490 -1550.544619 -1558.753064 -1567.049988 -1447.795667
28751    gdb_28752            c1c([nH]c(n1)CC=O)O       3.35391    1.176310    0.878480   0.4663   68.81 -0.1961 -0.0377  0.1584  1234.9072  0.112427 -453.990982 -453.982687 -453.981743 -454.024871  29.840 -1542.796137 -1550.922379 -1559.219303 -1440.676578
28752    gdb_28753               OC1=CN=C(N1)OC=N       6.83249    0.854120    0.759210   3.0175   67.92 -0.1992  0.0078  0.2070  1391.6433  0.101397 -470.029814 -470.021459 -470.020514 -470.063968  29.532 -1418.559396 -1425.758806 -1433.462107 -1322.983500
28753    gdb_28754            c1c([nH]c(n1)NC=O)O       3.56402    1.202400    0.899080   0.9281   68.81 -0.1922 -0.0066  0.1855  1190.2378  0.102657 -470.067934 -470.060101 -470.059157 -470.100495  28.891 -1442.480039 -1450.007009 -1457.710937 -1345.904521
28754    gdb_28755            c1c([nH]c(n1)O)CC=O       3.48875    1.143270    0.877690   2.3359   68.62 -0.2003 -0.0385  0.1618  1238.8902  0.112995 -453.998829 -453.990759 -453.989815 -454.032126  29.435 -1547.720201 -1555.987632 -1564.284556 -1445.229156
28755    gdb_28756               OC1=NC=C(N1)OC=N       6.41875    0.845720    0.765680   2.0941   67.64 -0.2081  0.0058  0.2139  1390.7542  0.101816 -470.031867 -470.023862 -470.022918 -470.065190  29.033 -1419.847672 -1427.266710 -1434.970638 -1323.750316
28756    gdb_28757            c1c([nH]c(n1)O)OC=O       6.18655    0.846060    0.768750   2.8622   62.51 -0.2192 -0.0137  0.2055  1360.3370  0.089502 -489.934199 -489.926383 -489.925439 -489.967260  28.030 -1370.831061 -1377.480146 -1384.591078 -1281.306862
28757    gdb_28758               c1c(oc(n1)O)NC=N       3.95229    1.057920    0.962120   2.6157   66.07 -0.2241  0.0164  0.2405  1205.2618  0.102224 -470.032538 -470.024610 -470.023665 -470.065970  28.640 -1420.268730 -1427.736087 -1435.439388 -1324.239773
28758    gdb_28759            c1c([nH]c(n1)O)NC=O       5.73513    0.944050    0.810620   5.3636   68.01 -0.1925  0.0032  0.1957  1298.2569  0.102052 -470.062127 -470.053906 -470.052962 -470.096090  29.573 -1438.836094 -1446.119591 -1453.823519 -1343.140344
28759    gdb_28760               c1c(oc(n1)O)NC=O       4.22187    1.009800    0.949950   3.2427   61.95 -0.2338  0.0043  0.2382  1202.8981  0.089979 -489.933880 -489.926159 -489.925215 -489.967752  27.388 -1370.630886 -1377.339584 -1384.450516 -1281.615596
28760    gdb_28761               OC1=NC=C(OC=N)O1       5.14699    0.926500    0.817570   2.8387   63.19 -0.2316  0.0008  0.2324  1311.7537  0.089303 -489.901493 -489.893727 -489.892783 -489.935462  27.415 -1350.307752 -1356.988212 -1364.099144 -1261.353331
28761    gdb_28762              CC1=CC=C2C3CC3N12       3.11705    1.678590    1.228630   1.8067   83.96 -0.1899  0.0231  0.2130  1037.0358  0.149267 -364.788071 -364.780644 -364.779700 -364.819904  29.279 -1837.080916 -1848.419376 -1858.495288 -1714.434909
28762    gdb_28763              CC1=CN=C2C3CC3N12       3.22106    1.684000    1.249440   3.6135   78.81 -0.2089  0.0085  0.2175  1010.7207  0.137924 -380.845725 -380.838512 -380.837568 -380.877356  28.045 -1724.655148 -1735.238715 -1744.721631 -1608.259759
28763    gdb_28764              NC1=CC=C2C3CC3N12       3.16156    1.713540    1.258900   1.5812   80.60 -0.1697  0.0286  0.1983   995.6922  0.138524 -380.832624 -380.825420 -380.824476 -380.863973  29.017 -1716.434153 -1727.023367 -1736.506283 -1599.861806
28764    gdb_28765              OC1=CC=C2C3CC3N12       3.20883    1.708530    1.257500   1.0734   76.05 -0.1796  0.0283  0.2079   976.5529  0.126072 -400.710413 -400.703484 -400.702540 -400.741495  27.985 -1652.016589 -1661.889816 -1670.779736 -1542.014261
28765    gdb_28766              OC1=CN=C2C3CC3N12       3.30544    1.719640    1.279270   2.6029   71.13 -0.1983  0.0115  0.2098   949.5610  0.114626 -416.766486 -416.759745 -416.758801 -416.797469  26.762 -1538.598730 -1547.700748 -1555.997672 -1434.911653
28766    gdb_28767              OC1=NC=C2C3CC3N12       3.45060    1.659800    1.247950   2.5077   71.60 -0.1987  0.0232  0.2219   963.1814  0.115181 -416.775530 -416.768927 -416.767983 -416.806471  26.398 -1544.273921 -1553.462535 -1561.759459 -1440.560489
28767    gdb_28768                 Cc1ccc2n1CC=C2       3.10806    1.704860    1.116250   1.7854   88.56 -0.1780 -0.0064  0.1716  1073.0556  0.149999 -364.869097 -364.861576 -364.860632 -364.900913  29.492 -1887.925460 -1899.204934 -1909.280846 -1765.268786
28768    gdb_28769                 Cc1cnc2n1CC=C2       3.19958    1.710150    1.130180   3.9316   83.04 -0.1960 -0.0199  0.1761  1048.5771  0.138887 -380.927958 -380.920677 -380.919733 -380.959598  28.123 -1776.257096 -1786.797992 -1796.280908 -1659.867354
28769    gdb_28770                 Cc1ncc2n1CC=C2       3.26857    1.687140    1.128420   3.6088   83.25 -0.1956 -0.0171  0.1785  1048.0979  0.138845 -380.928562 -380.921249 -380.920305 -380.960315  28.146 -1776.636111 -1787.156927 -1796.639843 -1660.317278
28770    gdb_28771               c1cc(n2c1C=CC2)N       3.16439    1.723350    1.126360   2.0005   85.91 -0.1630 -0.0006  0.1624  1040.3132  0.139207 -380.913579 -380.906208 -380.905264 -380.945114  29.273 -1767.234144 -1777.718564 -1787.201480 -1650.778514
28771    gdb_28772               c1cc(n2c1C=CC2)O       3.19803    1.728400    1.129910   0.9805   81.24 -0.1683 -0.0020  0.1663  1018.2755  0.126717 -400.791813 -400.784648 -400.783703 -400.823155  28.396 -1703.095822 -1712.820956 -1721.710248 -1593.256646
28772    gdb_28773             c1c(n2c(n1)C=CC2)O       3.27972    1.739730    1.144880   3.0227   75.92 -0.1862 -0.0169  0.1693   992.6660  0.115513 -416.848938 -416.842018 -416.841074 -416.880121  27.005 -1590.338102 -1599.327796 -1607.624720 -1486.776526
28773    gdb_28774             c1c2n(c(n1)O)CC=C2       3.39667    1.705790    1.143640   2.2844   75.86 -0.1880 -0.0143  0.1738   992.9326  0.116178 -416.858418 -416.851728 -416.850784 -416.889374  26.483 -1596.286887 -1605.420908 -1613.717832 -1492.582867
28774    gdb_28775                 Cc1ccc2n1C=CC2       3.12376    1.686400    1.110210   1.4753   87.04 -0.1904  0.0006  0.1910  1081.4864  0.149759 -364.865436 -364.857891 -364.856946 -364.897252  29.696 -1885.628149 -1896.892564 -1906.967848 -1762.971475
28775    gdb_28776                 Cc1cnc2n1C=CC2       3.21084    1.696190    1.125360   3.3885   81.61 -0.2063 -0.0115  0.1948  1055.5865  0.138463 -380.924537 -380.917199 -380.916255 -380.956215  28.434 -1774.110388 -1784.615516 -1794.098432 -1657.744491
28776    gdb_28777                  Cc1cnc2n1cco2       3.40495    1.731440    1.156060   4.3350   72.71 -0.2106  0.0043  0.2149   998.7732  0.115147 -416.849115 -416.842195 -416.841250 -416.880391  26.631 -1590.449171 -1599.438865 -1607.735161 -1486.945954
28777    gdb_28778                 Cc1ncc2n1C=CC2       3.28360    1.670800    1.122760   3.4751   82.07 -0.2067 -0.0115  0.1952  1055.9849  0.138561 -380.924861 -380.917505 -380.916561 -380.956682  28.347 -1774.313700 -1784.807533 -1794.290449 -1658.037538
28778    gdb_28779               c1cc(n2c1CC=C2)N       3.16908    1.700300    1.119700   1.0003   83.02 -0.1845  0.0050  0.1894  1050.4125  0.138829 -380.909296 -380.901769 -380.900824 -380.941295  29.404 -1764.546523 -1774.933052 -1784.415340 -1648.382057
28779    gdb_28780             c1c(n2c(n1)CC=C2)N       3.25779    1.711730    1.134930   2.9966   77.76 -0.1978 -0.0075  0.1903  1023.9650  0.127554 -396.967657 -396.960381 -396.959437 -396.999323  28.154 -1652.564404 -1662.219258 -1671.109178 -1542.568352
28780    gdb_28781                c1coc2n1c(cn2)N       3.45165    1.742380    1.165130   3.7689   68.48 -0.2120  0.0070  0.2190   968.6838  0.104115 -432.892154 -432.885200 -432.884256 -432.923793  26.391 -1468.852359 -1476.931538 -1484.635466 -1371.954302
28781    gdb_28782               c1cc(n2c1CC=C2)O       3.21005    1.711040    1.123830   0.5329   78.76 -0.1785  0.0057  0.1843  1025.9042  0.126252 -400.787111 -400.779823 -400.778879 -400.818613  28.692 -1700.145274 -1709.793225 -1718.683145 -1590.406500
28782    gdb_28783             c1c(n2c(n1)CC=C2)O       3.28946    1.725420    1.139720   2.4728   73.61 -0.1962 -0.0076  0.1886   999.2347  0.114968 -416.844523 -416.837487 -416.836543 -416.875823  27.373 -1587.567650 -1596.484552 -1604.781476 -1484.079493
28783    gdb_28784             c1cn2c(cnc2[nH]1)O       3.40293    1.747970    1.158650   3.5014   69.18 -0.1873  0.0257  0.2130   965.3922  0.103531 -432.901252 -432.894077 -432.893133 -432.932685  27.424 -1474.561436 -1482.501935 -1490.205863 -1377.534112
28784    gdb_28785                c1coc2n1c(cn2)O       3.48162    1.763980    1.170790   3.5722   64.74 -0.1977  0.0064  0.2041   942.3720  0.091437 -452.767197 -452.760453 -452.759509 -452.798332  25.731 -1402.711656 -1410.034058 -1417.144990 -1312.234898
28785    gdb_28786             c1c2n(c(n1)O)C=CC2       3.40882    1.690030    1.137780   2.2369   73.89 -0.1975 -0.0060  0.1915  1000.1699  0.115787 -416.853774 -416.847029 -416.846085 -416.884765  26.744 -1593.372735 -1602.472243 -1610.769167 -1489.690678
28786    gdb_28787                  Cc1ccc2n1CCC2       2.93410    1.610700    1.073920   2.1218   87.27 -0.1829  0.0541  0.2369  1144.7191  0.174022 -366.072549 -366.064526 -366.063582 -366.105033  31.000 -2015.250801 -2027.992371 -2039.254275 -1879.642341
28787    gdb_28788                  Cc1ccc2n1CCN2       3.01721    1.624050    1.085730   2.7266   83.53 -0.1702  0.0563  0.2265  1114.9753  0.162499 -382.108321 -382.100346 -382.099402 -382.140784  30.594 -1889.093882 -1900.976392 -1911.645300 -1759.849618
28788    gdb_28789                  Cc1ccc2n1CCO2       3.08233    1.632050    1.093480   2.9668   79.44 -0.1737  0.0545  0.2282  1092.7187  0.149864 -401.984581 -401.976741 -401.975797 -402.016979  29.667 -1823.716857 -1834.795528 -1844.871440 -1701.169369
28789    gdb_28790                  Cc1cnc2n1CCO2       3.17239    1.643630    1.108630   5.0348   74.35 -0.1945  0.0441  0.2386  1067.0711  0.138847 -418.047512 -418.039895 -418.038951 -418.079793  28.236 -1714.602454 -1724.931880 -1734.414796 -1598.358922
28790    gdb_28791                  Cc1ncc2n1CCO2       3.22992    1.618030    1.104970   4.6663   74.92 -0.1922  0.0406  0.2329  1067.8321  0.138652 -418.043212 -418.035583 -418.034639 -418.075525  28.363 -1711.904165 -1722.226061 -1731.708977 -1595.680713
28791    gdb_28792                c1cc(n2c1CCC2)N       2.97751    1.624050    1.083560   1.6431   83.49 -0.1724  0.0610  0.2334  1112.5687  0.163209 -382.116463 -382.108553 -382.107609 -382.148768  30.724 -1894.203060 -1906.126358 -1916.795266 -1764.859650
28792    gdb_28793                c1cc2n(c1N)CCN2       3.06061    1.636470    1.094900   2.5207   79.66 -0.1651  0.0622  0.2274  1083.3589  0.151708 -398.152032 -398.144187 -398.143242 -398.184306  30.272 -1767.918756 -1778.993663 -1789.068947 -1644.933267
28793    gdb_28794                c1cc2n(c1N)CCO2       3.12199    1.643140    1.101770   2.3993   75.39 -0.1713  0.0569  0.2282  1062.1356  0.138957 -418.028173 -418.020358 -418.019414 -418.060680  29.418 -1702.467058 -1712.672236 -1722.155152 -1586.365342
28794    gdb_28795              c1c(n2c(n1)OCC2)N       3.21440    1.657710    1.117410   4.6187   70.41 -0.1876  0.0472  0.2348  1035.5037  0.127899 -434.090476 -434.082868 -434.081924 -434.122884  28.003 -1592.958579 -1602.404472 -1611.294392 -1483.172115
28795    gdb_28796                c1cc(n2c1CCC2)O       3.01039    1.632790    1.086810   1.0060   79.26 -0.1712  0.0658  0.2370  1088.5963  0.150623 -401.994758 -401.987073 -401.986129 -402.026755  29.963 -1830.103016 -1841.278951 -1851.354863 -1707.303897
28796    gdb_28797                c1cc(n2c1NCC2)O       3.09331    1.648360    1.099790   1.7722   75.43 -0.1620  0.0671  0.2291  1057.9727  0.139119 -418.029840 -418.022196 -418.021252 -418.061846  29.545 -1703.513115 -1713.825598 -1723.308514 -1587.097018
28797    gdb_28798                c1cc2n(c1O)CCO2       3.15794    1.658530    1.107560   2.1498   71.32 -0.1638  0.0672  0.2310  1035.5022  0.126357 -437.905465 -437.897878 -437.896934 -437.937533  28.742 -1637.737622 -1647.197320 -1656.087240 -1528.097994
28798    gdb_28799              c1c(n2c(n1)CCC2)O       3.07611    1.645970    1.099910   2.9386   74.56 -0.1896  0.0519  0.2414  1062.8423  0.139452 -418.053987 -418.046507 -418.045562 -418.085895  28.629 -1718.665575 -1729.080969 -1738.563258 -1602.187982
28799    gdb_28800              c1c(n2c(n1)NCC2)O       3.18017    1.665400    1.115560   3.1863   70.76 -0.1713  0.0641  0.2354  1030.7674  0.128043 -434.092932 -434.085510 -434.084566 -434.124744  28.257 -1594.499741 -1604.062351 -1612.952271 -1484.339282
28800    gdb_28801              c1c(n2c(n1)OCC2)O       3.24064    1.674710    1.123540   4.2174   66.50 -0.1845  0.0561  0.2407  1009.0876  0.115348 -453.967191 -453.959862 -453.958918 -453.999106  27.237 -1527.867071 -1536.599486 -1544.896410 -1424.508808
28801    gdb_28802              c1c2n(c(n1)O)CCC2       3.18295    1.612320    1.099630   2.8359   74.33 -0.1921  0.0557  0.2478  1063.0186  0.140089 -418.062389 -418.055172 -418.054228 -418.094007  28.119 -1723.937905 -1734.518335 -1744.001251 -1607.278335
28802    gdb_28803              c1c2n(c(n1)O)CCN2       3.27246    1.628870    1.112670   3.3319   70.72 -0.1821  0.0576  0.2397  1032.7038  0.128593 -434.097062 -434.089920 -434.088976 -434.128621  27.675 -1597.091354 -1606.829666 -1615.719586 -1486.772134
28803    gdb_28804              c1c2n(c(n1)O)CCO2       3.34020    1.639770    1.120370   3.4652   66.87 -0.1848  0.0574  0.2422  1010.5159  0.115856 -453.971805 -453.964763 -453.963819 -454.003357  26.816 -1530.762397 -1539.674908 -1547.971832 -1427.176349
28804    gdb_28805                 Cc1cccc(=O)cc1       3.42564    1.237200    0.914060   4.7318   90.29 -0.2294 -0.0732  0.1562  1243.6623  0.137633 -384.744797 -384.736880 -384.735935 -384.777538  29.927 -1822.197030 -1832.339458 -1841.821746 -1706.858365
28805    gdb_28806                 Cc1cccc(=O)cn1       3.34985    1.308360    0.963110   4.0061   86.62 -0.2351 -0.0805  0.1547  1185.4693  0.124890 -400.787861 -400.779926 -400.778982 -400.820839  29.460 -1700.615906 -1709.857859 -1718.747779 -1591.803335
28806    gdb_28807                 Cc1cccc(=O)nc1       3.12316    1.378580    1.047600   5.1251   82.81 -0.2460 -0.0748  0.1712  1136.4961  0.125035 -400.793148 -400.785300 -400.784355 -400.825680  29.354 -1703.933546 -1713.230092 -1722.119384 -1594.841106
28807    gdb_28808              CC1=CC=NC(=N)C=N1       3.09624    1.439090    1.116590   3.0452   83.73 -0.2416 -0.0714  0.1702  1097.1696  0.125299 -396.948421 -396.940553 -396.939609 -396.980958  29.415 -1640.493641 -1649.777009 -1658.666929 -1531.044149
28808    gdb_28809              CC1=CC=NC(=N)N=C1       3.05800    1.463360    1.151240   5.3580   81.20 -0.2507 -0.0819  0.1687  1080.4144  0.125589 -396.946864 -396.939114 -396.938170 -396.979158  29.196 -1639.516610 -1648.874024 -1657.763944 -1529.914633
28809    gdb_28810                 Cc1ccc(=O)ncc1       3.23162    1.347010    1.034620   5.4311   82.50 -0.2453 -0.0759  0.1694  1143.4433  0.125117 -400.793597 -400.785794 -400.784850 -400.826051  29.280 -1704.215298 -1713.540081 -1722.430001 -1595.073912
28810    gdb_28811                 Cc1ccnc(=O)cn1       3.09051    1.449860    1.128190   4.1270   78.07 -0.2445 -0.0785  0.1660  1072.3691  0.112824 -416.842168 -416.834408 -416.833463 -416.874629  28.605 -1586.089866 -1594.552452 -1602.848749 -1483.330247
28811    gdb_28812                 Cc1ccnc(=O)nc1       3.07094    1.478370    1.163820   6.1485   75.67 -0.2517 -0.0881  0.1637  1054.8384  0.113410 -416.847338 -416.839742 -416.838797 -416.879500  28.212 -1589.334087 -1597.899585 -1606.195882 -1486.386843
28812    gdb_28813              CC1=CN=CC(=N)C=N1       3.25102    1.381940    1.035350   1.1048   87.51 -0.2350 -0.0714  0.1636  1139.7360  0.125078 -396.936059 -396.928158 -396.927214 -396.968692  29.534 -1632.736375 -1641.999035 -1650.888955 -1523.347123
28813    gdb_28814              CC1=CN=CC(=N)N=C1       3.12927    1.426460    1.096860   3.3223   83.81 -0.2399 -0.0722  0.1677  1106.7664  0.125406 -396.944445 -396.936565 -396.935621 -396.976976  29.404 -1637.998665 -1647.274503 -1656.164423 -1528.545408
28814    gdb_28815                 Cc1ccc(=O)cnc1       3.46163    1.277000    0.943300   4.4384   86.50 -0.2358 -0.0835  0.1523  1199.2305  0.125040 -400.785253 -400.777279 -400.776335 -400.818512  29.385 -1698.979362 -1708.196842 -1717.086762 -1590.343122
28815    gdb_28816                 Cc1cncc(=O)cn1       3.36800    1.352210    1.001170   2.7181   82.72 -0.2470 -0.0879  0.1591  1138.9984  0.112520 -416.827023 -416.819148 -416.818204 -416.859842  28.805 -1576.586242 -1584.976665 -1593.273589 -1474.051271
28816    gdb_28817                 Cc1cncc(=O)nc1       3.16790    1.424650    1.105800   4.0876   78.24 -0.2445 -0.0789  0.1656  1083.9647  0.112958 -416.838430 -416.830664 -416.829720 -416.870869  28.585 -1583.744237 -1592.203059 -1600.499983 -1480.970813
28817    gdb_28818              CC1=NC=CC(=N)C=N1       3.20870    1.395010    1.061300   1.4432   85.77 -0.2375 -0.0737  0.1638  1125.6450  0.125139 -396.945135 -396.937211 -396.936266 -396.977764  29.570 -1638.431647 -1647.679874 -1656.569167 -1529.039885
28818    gdb_28819              CC1=NC=CC(=N)N=C1       3.12652    1.418360    1.084510   3.0203   84.24 -0.2350 -0.0825  0.1526  1114.0009  0.125152 -396.943080 -396.935194 -396.934250 -396.975659  29.560 -1637.142116 -1646.414189 -1655.304109 -1527.718979
28819    gdb_28820                 Cc1ccc(=O)ccn1       3.55665    1.260270    0.935920   3.4064   85.07 -0.2464 -0.0892  0.1572  1203.6796  0.125168 -400.790474 -400.782520 -400.781576 -400.823814  29.315 -1702.255587 -1711.485617 -1720.375537 -1593.670175
28820    gdb_28821              CC1=NC=CC(=O)C=N1       3.28382    1.377350    1.044350   2.1399   80.36 -0.2455 -0.0837  0.1618  1114.7369  0.112654 -416.838801 -416.830949 -416.830005 -416.871435  28.798 -1583.977043 -1592.381899 -1600.678823 -1481.325983
28821    gdb_28822                 Cc1cnc(=O)ccn1       3.10929    1.433790    1.110380   3.8568   78.20 -0.2507 -0.0865  0.1642  1082.5131  0.112721 -416.838684 -416.830928 -416.829984 -416.871112  28.709 -1583.903625 -1592.368721 -1600.665645 -1481.123298
28822    gdb_28823              CC1=NC=NC(=N)C=C1       3.25831    1.385140    1.078220   3.2836   82.72 -0.2449 -0.0778  0.1671  1117.6605  0.125540 -396.951377 -396.943513 -396.942568 -396.983945  29.391 -1642.348558 -1651.634436 -1660.523728 -1532.918518
28823    gdb_28824              CC1=NC=NC(=N)C=N1       3.07298    1.509610    1.198060   1.6377   77.28 -0.2490 -0.0775  0.1715  1038.0099  0.113646 -413.005440 -412.997687 -412.996743 -413.037873  28.499 -1527.669405 -1536.135757 -1544.432681 -1424.532026
28824    gdb_28825              CC1=NC=NC(=N)N=C1       3.04005    1.525460    1.221730   4.1590   75.94 -0.2511 -0.0921  0.1591  1028.8868  0.113543 -412.997442 -412.989749 -412.988805 -413.029769  28.476 -1522.650588 -1531.154590 -1539.451514 -1419.446693
28825    gdb_28826                 Cc1ccc(=O)ncn1       3.20077    1.409350    1.106260   4.8980   76.51 -0.2505 -0.0840  0.1666  1083.9494  0.113083 -416.846038 -416.838301 -416.837357 -416.878454  28.550 -1588.518326 -1596.995345 -1605.292269 -1485.730469
28826    gdb_28827              CC1=NC=NC(=O)C=N1       3.07769    1.517320    1.208010   3.2223   71.86 -0.2485 -0.0859  0.1627  1015.2553  0.101149 -432.898579 -432.890925 -432.889981 -432.930958  27.695 -1472.884105 -1480.524027 -1488.227955 -1376.450404
28827    gdb_28828                 Cc1cnc(=O)ncn1       3.05770    1.538580    1.232550   5.2982   70.64 -0.2539 -0.0995  0.1544  1005.3204  0.101288 -432.896925 -432.889370 -432.888426 -432.929150  27.525 -1471.846205 -1479.548250 -1487.252178 -1375.315868
28828    gdb_28829               c1cc(ccc(=O)c1)N       3.46722    1.254650    0.921830   6.3052   89.25 -0.2051 -0.0617  0.1434  1202.2495  0.126863 -400.799298 -400.791634 -400.790690 -400.831484  29.902 -1707.792726 -1717.204734 -1726.094654 -1598.483169
28829    gdb_28830               c1cc(=O)cnc(c1)N       3.44734    1.320790    0.957580   5.7204   86.53 -0.2094 -0.0745  0.1349  1151.9901  0.114348 -416.848463 -416.840725 -416.839781 -416.881462  29.343 -1590.040035 -1598.516427 -1606.813351 -1487.618016
28830    gdb_28831               c1cc(cnc(=O)c1)N       3.20031    1.384090    1.038370   6.6432   82.65 -0.2169 -0.0663  0.1506  1107.7899  0.114146 -416.845755 -416.838146 -416.837202 -416.877761  29.403 -1588.340741 -1596.898081 -1605.195005 -1485.295605
28831    gdb_28832              NC1=CC=NC(=N)N=C1       3.10031    1.487120    1.154890   6.3174   79.84 -0.2298 -0.0688  0.1610  1044.6011  0.114923 -413.002618 -412.995107 -412.994163 -413.034460  29.125 -1525.898575 -1534.516784 -1542.813708 -1422.390338
28832    gdb_28833                 c1cc(=O)nccc1N       3.31793    1.354530    1.024250   6.9879   81.26 -0.2266 -0.0640  0.1627  1113.6467  0.114479 -416.850129 -416.842541 -416.841597 -416.882199  29.224 -1591.085465 -1599.655983 -1607.952907 -1488.080490
28833    gdb_28834                 c1cnc(=O)cnc1N       3.19094    1.456630    1.104250   6.2057   77.46 -0.2311 -0.0696  0.1614  1048.4165  0.102326 -432.903058 -432.895514 -432.894570 -432.935106  28.501 -1475.694718 -1483.403666 -1491.107594 -1379.053311
28834    gdb_28835                 c1cnc(=O)ncc1N       3.11283    1.501510    1.166760   7.2094   74.34 -0.2408 -0.0748  0.1660  1019.5749  0.102670 -432.903113 -432.895736 -432.894792 -432.934830  28.201 -1475.729231 -1483.542973 -1491.246901 -1378.880119
28835    gdb_28836              NC1=CN=CC(=N)C=N1       3.42800    1.374230    0.995320   3.0815   89.46 -0.2051 -0.0731  0.1320  1126.1229  0.114509 -412.993729 -412.986006 -412.985062 -413.026511  29.347 -1520.320648 -1528.805824 -1537.102748 -1417.402269
28836    gdb_28837              NC1=CN=CC(=N)N=C1       3.20085    1.434950    1.086700   4.3449   83.06 -0.2164 -0.0683  0.1481  1078.5555  0.114639 -412.994291 -412.986692 -412.985748 -413.026353  29.182 -1520.673308 -1529.236295 -1537.533219 -1417.303123
28837    gdb_28838                 c1cc(=O)cncc1N       3.52499    1.290870    0.945590   6.2863   86.21 -0.2155 -0.0734  0.1420  1162.1784  0.114258 -416.839178 -416.831473 -416.830529 -416.871690  29.323 -1584.213614 -1592.710713 -1601.007637 -1481.485998
28838    gdb_28839               c1c(=O)cnc(cn1)N       3.50737    1.356370    0.980370   5.3159   83.90 -0.2194 -0.0871  0.1324  1114.2001  0.101836 -432.887014 -432.879249 -432.878304 -432.920167  28.738 -1465.626963 -1473.197232 -1480.900532 -1369.678955
28839    gdb_28840               c1c(cnc(=O)cn1)N       3.24075    1.429740    1.089290   5.8045   78.32 -0.2242 -0.0748  0.1494  1059.0160  0.101880 -432.888335 -432.880744 -432.879800 -432.920380  28.694 -1466.455903 -1474.135358 -1481.839286 -1369.812614
28840    gdb_28841              NC1=NC=CC(=N)N=C1       3.23179    1.427070    1.070980   4.3946   82.93 -0.2179 -0.0723  0.1455  1085.5607  0.114863 -413.005963 -412.998360 -412.997415 -413.038106  29.276 -1527.997593 -1536.558070 -1544.854367 -1424.678236
28841    gdb_28842              NC1=NC=CC(=O)C=N1       3.45477    1.379380    1.014920   4.2084   79.28 -0.2293 -0.0808  0.1486  1093.0254  0.102672 -432.906782 -432.899203 -432.898259 -432.939238  28.327 -1478.031561 -1485.718546 -1493.422474 -1381.646179
28842    gdb_28843                 c1cnc(cnc1=O)N       3.19903    1.445440    1.100200   5.0082   76.75 -0.2337 -0.0739  0.1598  1052.2386  0.102333 -432.902510 -432.894995 -432.894051 -432.934498  28.525 -1475.350843 -1483.077988 -1490.781916 -1378.671786
28843    gdb_28844              NC1=NC=NC(=N)C=N1       3.21097    1.511910    1.157140   3.5491   76.04 -0.2413 -0.0688  0.1725  1019.8555  0.103471 -429.073517 -429.065990 -429.065046 -429.105676  28.159 -1421.784164 -1429.503153 -1437.207081 -1324.852222
28844    gdb_28845              NC1=NC=NC(=N)N=C1       3.09686    1.554210    1.221140   5.5166   74.08 -0.2446 -0.0753  0.1693   994.3283  0.103310 -429.064216 -429.056766 -429.055822 -429.096104  28.205 -1415.947703 -1423.715010 -1431.418938 -1318.845705
28845    gdb_28846                 c1cc(=O)ncnc1N       3.29295    1.425010    1.095090   6.4198   74.67 -0.2415 -0.0682  0.1733  1052.9599  0.102821 -432.912868 -432.905349 -432.904405 -432.944916  28.285 -1481.850581 -1489.575217 -1497.279145 -1385.209175
28846    gdb_28847              NC1=NC=NC(=O)C=N1       3.17630    1.532090    1.182680   5.0481   70.15 -0.2405 -0.0759  0.1647   990.2056  0.091045 -448.966937 -448.959554 -448.958610 -448.998890  27.309 -1367.175194 -1374.095990 -1381.206922 -1276.851548
28847    gdb_28848               c1c(ncnc(=O)n1)N       3.10660    1.570030    1.234600   6.6834   68.75 -0.2476 -0.0820  0.1656   969.7979  0.091011 -448.963936 -448.956611 -448.955666 -448.995702  27.294 -1365.292039 -1372.249231 -1379.359536 -1274.851049
28848    gdb_28849              OC1=CC=CC(=N)N=C1       3.22077    1.375480    1.020830   3.4166   82.81 -0.2184 -0.0743  0.1441  1114.2086  0.114138 -416.825142 -416.817641 -416.816697 -416.857256  28.848 -1575.405898 -1584.031009 -1592.327933 -1472.428533
28849    gdb_28850               c1cc(ccc(=O)c1)O       3.47007    1.259360    0.924010   5.2584   82.79 -0.2218 -0.0704  0.1514  1177.3752  0.114614 -420.676633 -420.669323 -420.668378 -420.708631  28.291 -1643.090273 -1651.835866 -1660.132163 -1540.400308
28850    gdb_28851               c1cc(=O)cnc(c1)O       3.47493    1.321400    0.957350   3.1092   80.27 -0.2290 -0.0898  0.1392  1129.3397  0.102479 -436.728192 -436.720940 -436.719996 -436.760836  27.347 -1526.839839 -1534.732647 -1542.436575 -1430.932618
28851    gdb_28852               c1cc(cnc(=O)c1)O       3.21553    1.387140    1.041240   4.3438   76.59 -0.2366 -0.0785  0.1581  1083.4249  0.101770 -436.721523 -436.714193 -436.713248 -436.753393  27.932 -1522.654981 -1530.498844 -1538.202144 -1426.262069
28852    gdb_28853              OC1=CC=NC(=N)C=C1       3.40716    1.331620    0.996290   4.5914   82.20 -0.2248 -0.0701  0.1547  1127.7928  0.114775 -416.830989 -416.823649 -416.822705 -416.863118  28.334 -1579.074943 -1587.801083 -1596.098007 -1476.106991
28853    gdb_28854              OC1=CC=NC(=N)C=N1       3.24061    1.446070    1.091060   2.2672   77.65 -0.2369 -0.0783  0.1586  1052.1223  0.102833 -432.886968 -432.879789 -432.878845 -432.918850  27.358 -1465.598098 -1473.536087 -1481.240015 -1368.852525
28854    gdb_28855                 c1cc(=O)nccc1O       3.30983    1.364900    1.033360   5.6553   75.44 -0.2446 -0.0739  0.1707  1086.3808  0.102246 -436.726093 -436.718899 -436.717955 -436.757902  27.531 -1525.522697 -1533.451901 -1541.155829 -1429.091507
28855    gdb_28856                 c1cnc(=O)cnc1O       3.21991    1.461080    1.108500   3.8929   71.83 -0.2506 -0.0855  0.1652  1024.4294  0.090393 -452.780528 -452.773481 -452.772537 -452.812236  26.517 -1411.076978 -1418.209246 -1425.320178 -1320.959783
28856    gdb_28857                 c1cc(=O)cncc1O       3.52276    1.296780    0.947860   4.5448   79.45 -0.2342 -0.0828  0.1514  1137.5896  0.102022 -436.716218 -436.708869 -436.707925 -436.748642  27.683 -1519.326046 -1527.157986 -1534.861914 -1423.280773
28857    gdb_28858              OC1=NC=CC(=N)C=N1       3.35717    1.407420    1.050310   0.9215   78.34 -0.2340 -0.0816  0.1524  1074.7145  0.103184 -432.886765 -432.879633 -432.878689 -432.918676  27.126 -1465.470713 -1473.438195 -1481.142123 -1368.743339
28858    gdb_28859                 c1cc(nccc1=O)O       3.59925    1.294820    0.952250   3.3678   77.13 -0.2446 -0.0847  0.1598  1132.6672  0.103062 -436.736713 -436.729569 -436.728625 -436.768843  27.023 -1532.186843 -1540.147422 -1547.851350 -1435.957083
28859    gdb_28860              OC1=NC=CC(=O)C=N1       3.43315    1.391390    1.035160   2.7794   72.85 -0.2509 -0.0916  0.1593  1062.4209  0.090744 -452.780970 -452.773928 -452.772984 -452.812869  26.301 -1411.354337 -1418.489742 -1425.600674 -1321.356996
28860    gdb_28861              OC1=NC=NC(=N)C=C1       3.42980    1.393440    1.054960   2.9473   75.80 -0.2475 -0.0778  0.1697  1070.7997  0.103492 -432.897535 -432.890408 -432.889464 -432.929495  27.014 -1472.228985 -1480.199605 -1487.903533 -1375.532358
28861    gdb_28862              OC1=NC=NC(=N)C=N1       3.19852    1.526820    1.184900   1.9554   70.16 -0.2564 -0.0805  0.1758   989.1897  0.091581 -448.947555 -448.940579 -448.939634 -448.979252  26.079 -1355.012814 -1362.189007 -1369.299312 -1264.528526
28862    gdb_28863                 c1cc(=O)ncnc1O       3.31836    1.430950    1.098670   4.4241   69.30 -0.2555 -0.0824  0.1731  1029.6918  0.090981 -452.791590 -452.784606 -452.783661 -452.823270  26.211 -1418.018483 -1425.190283 -1432.300588 -1327.883718
28863    gdb_28864              OC1=NC=NC(=O)C=N1       3.18159    1.542300    1.204910   2.9839   64.60 -0.2550 -0.0884  0.1665   962.5631  0.079118 -468.840314 -468.833461 -468.832517 -468.871872  25.258 -1299.989060 -1306.353884 -1312.871820 -1216.155113
28864    gdb_28865                  Cc1cccc(c1C)N       2.23791    1.759640    0.998310   1.5425   91.41 -0.1947  0.0126  0.2073  1203.1472  0.172278 -366.093244 -366.084344 -366.083400 -366.126175  34.839 -2028.237100 -2040.428345 -2051.690249 -1892.909136
28865    gdb_28866                  Cc1cncc(c1C)N       2.26104    1.784870    1.011060   3.3242   87.02 -0.2073 -0.0079  0.1994  1174.5559  0.160717 -382.143020 -382.134214 -382.133270 -382.176011  33.726 -1910.867816 -1922.228867 -1932.897775 -1781.954878
28866    gdb_28867                  Cc1c(ncnc1N)C       2.37723    1.801220    1.038610   3.5679   82.28 -0.2277 -0.0112  0.2165  1135.0629  0.149187 -398.210928 -398.202251 -398.201306 -398.243903  32.789 -1804.876526 -1815.429345 -1825.504630 -1682.330921
28867    gdb_28868                  Cc1cccc(c1C)O       2.24568    1.764890    1.000530   1.8050   86.58 -0.2112  0.0057  0.2169  1181.4804  0.159600 -385.972073 -385.963260 -385.962316 -386.005191  33.796 -1964.472145 -1975.829431 -1986.498339 -1835.999090
28868    gdb_28869                  Cc1c(nccc1O)C       2.31673    1.781800    1.019980   2.8139   82.12 -0.2405 -0.0028  0.2377  1147.5913  0.148146 -402.025763 -402.017136 -402.016192 -402.058876  32.561 -1849.558932 -1860.143754 -1870.219666 -1727.460113
28869    gdb_28870                  Cc1cncc(c1C)O       2.26747    1.790360    1.013050   3.9793   82.24 -0.2244 -0.0154  0.2090  1153.3855  0.148019 -402.020226 -402.011501 -402.010557 -402.053460  32.700 -1846.084415 -1856.607741 -1866.683653 -1724.061525
28870    gdb_28871                  Cc1ccnc(c1C)O       2.32659    1.788420    1.023930   1.4766   82.37 -0.2236 -0.0137  0.2099  1145.4907  0.148559 -402.036507 -402.027951 -402.027007 -402.069677  32.172 -1856.300889 -1866.930264 -1877.006176 -1734.237838
28871    gdb_28872                  Cc1c(ncnc1O)C       2.38828    1.813330    1.044020   1.6248   77.67 -0.2483 -0.0229  0.2254  1112.2994  0.136928 -418.093030 -418.084574 -418.083629 -418.126295  31.112 -1743.165409 -1752.968354 -1762.450643 -1627.539345
28872    gdb_28873                  Cc1cccc(c1N)N       2.28366    1.785920    1.011910   1.2700   88.29 -0.1840  0.0219  0.2059  1169.3015  0.162008 -382.145807 -382.137276 -382.136332 -382.178226  33.998 -1912.616684 -1924.150299 -1934.819207 -1783.344810
28873    gdb_28874                Cc1c(c(ncn1)N)N       2.43044    1.823240    1.052050   3.6301   79.79 -0.2081 -0.0075  0.2006  1102.5732  0.138847 -414.261011 -414.252730 -414.251786 -414.293442  31.917 -1687.699888 -1697.612020 -1707.094936 -1571.190292
28874    gdb_28875                  Cc1cccc(c1N)O       2.29590    1.794030    1.014520   1.2669   84.07 -0.1872  0.0180  0.2052  1147.6347  0.148904 -402.024891 -402.016394 -402.015450 -402.057257  33.604 -1849.011744 -1859.678142 -1869.754054 -1726.444176
28875    gdb_28876                Cc1c(c(ccn1)O)N       2.37169    1.808620    1.033800   2.9187   80.09 -0.2006  0.0053  0.2059  1114.4141  0.137413 -418.077467 -418.069164 -418.068220 -418.109758  32.406 -1733.399486 -1743.298441 -1752.781357 -1617.162229
28876    gdb_28877                  Cc1ccnc(c1N)O       2.38161    1.810220    1.036200   1.9843   80.02 -0.1970 -0.0026  0.1945  1113.2393  0.137930 -418.087679 -418.079502 -418.078558 -418.119911  31.988 -1739.807608 -1749.785629 -1759.268545 -1623.533328
28877    gdb_28878                Cc1c(c(ncn1)O)N       2.45023    1.831740    1.056140   2.6525   75.67 -0.2121 -0.0136  0.1985  1080.6260  0.126259 -434.143203 -434.135139 -434.134195 -434.175465  30.947 -1626.045246 -1635.204995 -1644.094915 -1516.167166
28878    gdb_28879                  Cc1c(cccc1N)N       2.25634    1.791650    1.007910   2.1902   88.41 -0.1863  0.0216  0.2079  1168.2921  0.161606 -382.144366 -382.135685 -382.134741 -382.176932  34.591 -1911.712444 -1923.151933 -1933.820841 -1782.532813
28879    gdb_28880                  Cc1c(cccc1O)N       2.26457    1.796750    1.009970   2.6738   83.70 -0.1956  0.0153  0.2108  1146.7584  0.148939 -402.023048 -402.014509 -402.013565 -402.055637  33.519 -1847.855245 -1858.495288 -1868.571200 -1725.427612
28880    gdb_28881                  Cc1c(ccnc1O)N       2.34642    1.826490    1.034390   2.7389   79.49 -0.2196  0.0046  0.2242  1109.8146  0.138084 -418.091269 -418.083072 -418.082127 -418.123587  32.010 -1742.060365 -1752.025836 -1761.508124 -1625.840051
28881    gdb_28882                  Cc1c(cncc1N)N       2.27852    1.818840    1.020800   3.6657   84.26 -0.1967 -0.0006  0.1961  1139.8774  0.150040 -398.193354 -398.184799 -398.183855 -398.225905  33.449 -1793.848683 -1804.478058 -1814.553970 -1671.037014
28882    gdb_28883                  Cc1c(cncc1O)N       2.28567    1.824200    1.022700   4.4832   79.60 -0.2064 -0.0073  0.1991  1118.7820  0.137337 -418.070517 -418.062090 -418.061146 -418.103108  32.415 -1729.038299 -1738.859442 -1748.342358 -1612.989294
28883    gdb_28884                  Cc1c(ncnc1N)N       2.39842    1.840360    1.050620   3.7472   79.46 -0.2177  0.0041  0.2218  1099.0639  0.139009 -414.271030 -414.262709 -414.261765 -414.303483  32.259 -1693.986901 -1703.873933 -1713.356849 -1577.491110
28884    gdb_28885                  Cc1c(ncnc1O)N       2.41154    1.855080    1.055980   2.2746   74.98 -0.2272 -0.0035  0.2237  1076.0381  0.126696 -434.154611 -434.146543 -434.145598 -434.186968  30.823 -1633.203869 -1642.361108 -1651.250400 -1523.385402
28885    gdb_28886                  Cc1cccc(c1O)N       2.30174    1.796780    1.016520   1.4968   84.23 -0.1864  0.0172  0.2036  1148.6133  0.148701 -402.024752 -402.016100 -402.015156 -402.057363  33.801 -1848.924521 -1859.493655 -1869.569567 -1726.510692
28886    gdb_28887                  Cc1cncc(c1O)N       2.33082    1.818590    1.029140   3.2938   79.86 -0.2016  0.0020  0.2036  1120.5565  0.137456 -418.075001 -418.066579 -418.065634 -418.107457  32.465 -1731.852049 -1741.676330 -1751.158618 -1615.718331
28887    gdb_28888                Cc1c(c(ncn1)N)O       2.45269    1.833780    1.056720   3.3155   75.65 -0.2141 -0.0095  0.2047  1082.0705  0.125559 -434.139479 -434.131055 -434.130111 -434.172162  31.761 -1623.708403 -1632.642249 -1641.532169 -1514.094503
28888    gdb_28889                  Cc1cccc(c1O)O       2.31132    1.805170    1.020030   2.6431   79.14 -0.2036  0.0107  0.2143  1126.0329  0.136186 -421.904552 -421.896037 -421.895093 -421.937283  32.561 -1785.768877 -1795.535427 -1805.018343 -1670.167914
28889    gdb_28890                Cc1c(c(ccn1)O)O       2.38868    1.819550    1.039540   2.4696   74.98 -0.2243 -0.0019  0.2224  1092.8817  0.124752 -437.956982 -437.948682 -437.947737 -437.989602  31.300 -1670.065003 -1679.077287 -1687.966580 -1560.771760
28890    gdb_28891                  Cc1cncc(c1O)O       2.33978    1.826320    1.032330   4.3085   74.87 -0.2219 -0.0057  0.2162  1098.5621  0.124959 -437.953087 -437.944858 -437.943913 -437.985494  31.245 -1667.620855 -1676.677693 -1685.566985 -1558.193953
28891    gdb_28892                  Cc1ccnc(c1O)O       2.40115    1.822340    1.042680   0.2207   75.34 -0.2139 -0.0093  0.2046  1092.0225  0.125335 -437.967129 -437.959040 -437.958096 -437.999609  30.875 -1676.432337 -1685.577025 -1694.466945 -1567.051243
28892    gdb_28893                Cc1c(c(ncn1)O)O       2.47093    1.841980    1.062190   2.1486   71.10 -0.2319 -0.0210  0.2109  1060.0981  0.113615 -454.021053 -454.013067 -454.012123 -454.053649  29.839 -1561.665961 -1569.986102 -1578.283026 -1458.735032
28893    gdb_28894                  Cc1c(cccc1O)O       2.27245    1.800610    1.011530   2.5973   79.08 -0.2072  0.0087  0.2159  1125.7562  0.136208 -421.900921 -421.892472 -421.891528 -421.933607  32.536 -1783.490392 -1793.298358 -1802.781274 -1667.861191
28894    gdb_28895                  Cc1c(ccnc1N)O       2.33727    1.819010    1.031200   3.0151   79.44 -0.2107  0.0040  0.2147  1111.9843  0.137856 -418.083663 -418.075428 -418.074483 -418.116058  32.052 -1737.287532 -1747.229157 -1756.711446 -1621.115536
28895    gdb_28896                  Cc1c(ccnc1O)O       2.35275    1.833020    1.037000   1.5159   74.81 -0.2284 -0.0047  0.2237  1088.4525  0.125559 -437.968540 -437.960501 -437.959557 -438.001137  30.631 -1677.317752 -1686.493816 -1695.383736 -1568.010077
28896    gdb_28897                  Cc1c(cncc1O)O       2.29237    1.828600    1.024170   4.9357   75.03 -0.2184 -0.0143  0.2041  1098.1567  0.124532 -437.946900 -437.938530 -437.937586 -437.979665  31.480 -1663.738457 -1672.706816 -1681.596736 -1554.536203
28897    gdb_28898                  Cc1c(ncnc1O)O       2.42365    1.864420    1.060690   0.2185   70.61 -0.2446 -0.0148  0.2298  1054.6918  0.114522 -454.035626 -454.027767 -454.026823 -454.069016  29.039 -1570.810649 -1579.210485 -1587.507409 -1468.377963
28898    gdb_28899                  Cc1cccc(c1C)C       2.21748    1.727430    0.988760   0.6138   93.99 -0.2271  0.0077  0.2348  1238.5354  0.182850 -350.041696 -350.032469 -350.031525 -350.075436  35.063 -2144.494437 -2157.369667 -2169.224567 -2003.296755
28899    gdb_28900                  Cc1cccc(c1N)C       2.26834    1.751240    1.001500   1.6932   91.46 -0.1935  0.0168  0.2103  1204.7182  0.172342 -366.095368 -366.086541 -366.085597 -366.128101  34.765 -2029.569929 -2041.806982 -2053.068886 -1894.117719
28900    gdb_28901                  Cc1cccc(c1O)C       2.28440    1.763540    1.007650   1.4110   86.98 -0.2100  0.0106  0.2206  1183.2877  0.159537 -385.975007 -385.966155 -385.965211 -386.008103  33.818 -1966.313257 -1977.646069 -1988.314977 -1837.826396
28901    gdb_28902                  Cc1cncc(c1C)C       2.24206    1.750590    1.001260   2.8773   89.39 -0.2403 -0.0140  0.2263  1209.8355  0.171385 -366.092294 -366.083182 -366.082238 -366.126032  33.940 -2027.640966 -2039.699179 -2050.961083 -1892.819403
28902    gdb_28903                  Cc1cncc(c1O)C       2.31517    1.782710    1.019910   3.0169   82.36 -0.2388 -0.0014  0.2374  1155.2947  0.148379 -402.026368 -402.017744 -402.016800 -402.059305  32.451 -1849.938575 -1860.525279 -1870.601191 -1727.729315
28903    gdb_28904                  Cc1ccnc(c1C)C       2.29065    1.739970    1.007290   2.4394   89.60 -0.2381 -0.0100  0.2280  1205.0252  0.171092 -366.094066 -366.084893 -366.083949 -366.128117  34.075 -2028.752912 -2040.772847 -2052.034751 -1894.127759
28904    gdb_28905                  Cc1ccnc(c1N)C       2.34456    1.763350    1.020150   3.1657   87.38 -0.2046 -0.0033  0.2013  1171.6494  0.160609 -382.147012 -382.138288 -382.137344 -382.179775  33.769 -1913.372832 -1924.785339 -1935.454247 -1784.316821
28905    gdb_28906                  Cc1ccnc(c1O)C       2.36306    1.773900    1.026150   1.5565   82.88 -0.2230 -0.0099  0.2131  1150.6068  0.147875 -402.026254 -402.017535 -402.016591 -402.059376  32.736 -1849.867039 -1860.394130 -1870.470042 -1727.773868
28906    gdb_28907                  Cc1c(ncnc1C)C       2.35420    1.760850    1.026530   2.8960   84.81 -0.2392 -0.0230  0.2162  1171.9450  0.159320 -382.149561 -382.140452 -382.139508 -382.183672  33.154 -1914.972353 -1926.143268 -1936.812176 -1786.762224
28907    gdb_28908                Cc1c(c(ncn1)C)N       2.41453    1.781730    1.039430   3.8163   82.93 -0.2179 -0.0197  0.1982  1139.0538  0.148764 -398.201788 -398.193128 -398.192183 -398.234633  32.891 -1799.141094 -1809.704581 -1819.779865 -1676.513913
28908    gdb_28909                Cc1c(c(ncn1)C)O       2.43382    1.790680    1.045020   3.0025   78.48 -0.2381 -0.0269  0.2112  1118.7492  0.136003 -418.079481 -418.070817 -418.069873 -418.112749  31.844 -1734.663289 -1744.335713 -1753.818629 -1619.039108
28909    gdb_28910              c1cc(c(c(c1)O)N)N       2.31000    1.830840    1.024890   0.2157   80.77 -0.1837  0.0279  0.2116  1112.4827  0.138491 -418.075838 -418.067599 -418.066655 -418.107896  32.960 -1732.377274 -1742.316389 -1751.799305 -1615.993807
28910    gdb_28911                c1cnc(c(c1N)N)O       2.39313    1.850130    1.047280   2.0141   76.54 -0.1972  0.0102  0.2074  1077.6743  0.127705 -434.140682 -434.132813 -434.131869 -434.172525  31.237 -1624.463296 -1633.745409 -1642.635329 -1514.322289
28911    gdb_28912              c1nc(c(c(n1)O)N)N       2.46318    1.875420    1.068520   2.2042   72.32 -0.2055  0.0026  0.2082  1044.6897  0.116298 -450.202521 -450.194819 -450.193875 -450.234317  30.060 -1514.663654 -1523.161381 -1531.458305 -1410.870528
28912    gdb_28913              c1cc(c(c(c1)O)O)N       2.32955    1.838010    1.031540   2.9653   75.64 -0.2030  0.0163  0.2193  1091.2364  0.126039 -437.954520 -437.946465 -437.945521 -437.986853  31.451 -1668.520076 -1677.686100 -1686.576020 -1559.046738
28913    gdb_28914              c1c(c(c(cn1)O)O)N       2.35947    1.854880    1.043840   3.8821   71.04 -0.2215 -0.0027  0.2188  1064.7948  0.114566 -454.002562 -453.994592 -453.993648 -454.035270  30.102 -1550.062692 -1558.392874 -1566.689798 -1447.202044
28914    gdb_28915                c1cnc(c(c1N)O)O       2.41814    1.861370    1.052600   1.6105   72.39 -0.2032  0.0096  0.2128  1056.7708  0.114715 -454.019621 -454.011822 -454.010878 -454.051344  30.866 -1560.767368 -1569.204854 -1577.501778 -1457.288624
28915    gdb_28916              c1nc(c(c(n1)O)O)N       2.49065    1.885020    1.073500   1.9435   68.25 -0.2112  0.0032  0.2144  1024.1434  0.103221 -470.080473 -470.072794 -470.071850 -470.112192  29.793 -1450.348374 -1457.971981 -1465.675909 -1353.244494
28916    gdb_28917              c1cc(c(c(c1)O)N)O       2.30026    1.845370    1.029450   2.8389   75.17 -0.2078  0.0103  0.2182  1090.3183  0.126067 -437.955019 -437.946920 -437.945976 -437.987827  31.185 -1668.833203 -1677.971616 -1686.861536 -1559.657932
28917    gdb_28918                c1cnc(c(c1O)N)O       2.38631    1.862730    1.051910   1.6074   70.76 -0.2326 -0.0036  0.2290  1055.7929  0.115347 -454.019337 -454.011642 -454.010698 -454.051566  29.414 -1560.589155 -1569.091902 -1577.388826 -1457.427931
28918    gdb_28919              c1nc(c(c(n1)O)N)O       2.48793    1.879800    1.071960   1.4736   68.56 -0.2059 -0.0011  0.2048  1023.7060  0.103738 -470.083019 -470.075574 -470.074630 -470.114587  29.081 -1451.946012 -1459.716456 -1467.420384 -1354.747378
28919    gdb_28920              c1cc(c(c(c1)N)N)N       2.30169    1.817480    1.022100   1.2139   84.94 -0.1807  0.0317  0.2124  1134.7313  0.151594 -398.195671 -398.187425 -398.186480 -398.227695  33.402 -1795.302621 -1806.125897 -1816.201181 -1672.160255
28920    gdb_28921              c1cc(c(c(c1)N)O)N       2.30254    1.836590    1.027000   1.1791   80.94 -0.1873  0.0249  0.2123  1113.8660  0.137714 -418.074662 -418.066048 -418.065104 -418.108075  33.466 -1731.639323 -1741.343123 -1750.826039 -1616.106131
28921    gdb_28922              c1c(c(c(cn1)N)O)N       2.34934    1.849240    1.040800   2.4853   76.16 -0.2012  0.0054  0.2065  1086.3810  0.127096 -434.124728 -434.116600 -434.115655 -434.157078  31.378 -1614.452018 -1623.571606 -1632.460898 -1504.629158
28922    gdb_28923                c1cnc(c(c1O)N)N       2.38886    1.848240    1.045590   2.0849   76.92 -0.1913  0.0135  0.2048  1078.7543  0.127341 -434.134844 -434.126884 -434.125939 -434.166720  31.558 -1620.799899 -1630.024909 -1638.914201 -1510.679599
28923    gdb_28924                c1cnc(c(c1O)O)N       2.40349    1.860080    1.052050   2.3223   71.85 -0.2143  0.0054  0.2197  1057.1956  0.114776 -454.013143 -454.005339 -454.004394 -454.045118  30.299 -1556.702364 -1565.136713 -1573.433009 -1453.381753
28924    gdb_28925              c1cc(c(c(c1)O)O)O       2.31994    1.852980    1.033820   2.1211   71.23 -0.2132  0.0087  0.2219  1069.3451  0.113690 -457.831120 -457.823489 -457.822545 -457.862767  30.331 -1603.356404 -1611.899939 -1620.196863 -1500.190159
28925    gdb_28926              c1c(c(c(cn1)O)O)O       2.34334    1.877300    1.046000   4.2765   67.40 -0.2248 -0.0144  0.2103  1042.6395  0.101829 -473.875705 -473.868071 -473.867127 -473.907516  29.413 -1482.729721 -1490.382193 -1498.086121 -1386.043762
28926    gdb_28927                c1cnc(c(c1O)O)O       2.42748    1.868620    1.055850   1.3441   67.48 -0.2180  0.0004  0.2184  1035.0339  0.102384 -473.897259 -473.889725 -473.888780 -473.928886  29.382 -1496.255050 -1503.970273 -1511.673574 -1399.453629
28927    gdb_28928              c1nc(c(c(n1)O)O)O       2.51258    1.882130    1.076070   1.2860   63.97 -0.2260 -0.0090  0.2170  1005.1342  0.091210 -489.956340 -489.949111 -489.948167 -489.987808  27.878 -1384.724738 -1391.742171 -1398.853103 -1294.200917
28928    gdb_28929                  Cc1cccn1C2CC2       2.87674    1.371350    1.009660   2.0055   87.30 -0.1919  0.0428  0.2348  1222.7781  0.172067 -366.033929 -366.025412 -366.024468 -366.068209  32.711 -1991.016404 -2003.447984 -2014.709888 -1856.534950
28929    gdb_28930                  Cc1cncn1C2CC2       2.86701    1.466450    1.031410   4.1173   81.28 -0.2104  0.0334  0.2437  1168.8044  0.161020 -382.097371 -382.089076 -382.088132 -382.130584  31.214 -1882.222658 -1893.904366 -1904.573274 -1753.449026
28930    gdb_28931                  Cc1nccn1C2CC2       3.00273    1.359920    1.018330   3.7894   82.51 -0.2106  0.0314  0.2419  1197.1818  0.160800 -382.096804 -382.088484 -382.087540 -382.130506  31.421 -1881.866861 -1893.532880 -1904.201788 -1753.400081
28931    gdb_28932              c1cc(n(c1)C2CC2)N       2.94529    1.465200    1.036020   2.3257   82.48 -0.1698  0.0569  0.2267  1161.3689  0.161105 -382.081960 -382.073541 -382.072596 -382.115137  32.558 -1872.552117 -1884.156013 -1894.824294 -1743.755895
28932    gdb_28933              c1cc(n(c1)C2CC2)O       3.01126    1.380060    1.024100   1.1258   79.18 -0.1797  0.0555  0.2352  1169.6914  0.148246 -401.958353 -401.949964 -401.949020 -401.992279  31.927 -1807.258550 -1817.992719 -1828.068631 -1685.669897
28933    gdb_28934              c1c(n(cn1)C2CC2)O       3.02047    1.479860    1.050200   3.2756   73.73 -0.1977  0.0419  0.2396  1115.2039  0.137461 -418.019013 -418.011014 -418.010070 -418.052019  30.163 -1696.719075 -1706.808792 -1716.291708 -1580.930487
28934    gdb_28935              c1cn(c(n1)O)C2CC2       3.16434    1.364460    1.032280   2.4946   74.46 -0.2009  0.0447  0.2455  1145.4649  0.137670 -418.028249 -418.020373 -418.019429 -418.061513  30.023 -1702.514748 -1712.681649 -1722.164565 -1586.888057
28935    gdb_28936                   Cc1cccn1CC#C       2.83017    1.288640    1.026410   1.7129   84.40 -0.1954  0.0293  0.2247  1201.5895  0.147147 -364.812409 -364.803511 -364.802567 -364.846451  33.177 -1852.353230 -1862.768624 -1872.844536 -1731.093391
28936    gdb_28937                   Cc1cccn1CC#N       2.84910    1.295190    1.026100   3.1358   79.57 -0.2099  0.0093  0.2191  1175.8305  0.136817 -380.917861 -380.909327 -380.908383 -380.951805  31.132 -1769.921137 -1779.675765 -1789.158681 -1654.977176
28937    gdb_28938                   Cc1cncn1CC#C       2.91548    1.285060    1.023730   3.7875   79.70 -0.2149  0.0195  0.2344  1180.2290  0.136056 -380.872384 -380.863703 -380.862759 -380.906238  31.743 -1741.383911 -1751.046294 -1760.529210 -1626.383474
28938    gdb_28939                   Cc1cncn1CC#N       2.95519    1.290320    1.022210   3.4730   74.98 -0.2297 -0.0011  0.2286  1154.2535  0.125641 -396.976573 -396.968245 -396.967301 -397.010287  29.752 -1658.159275 -1667.153989 -1676.043909 -1549.448360
28939    gdb_28940                   Cc1nccn1CC#C       2.90018    1.286050    1.032110   3.4644   79.68 -0.2148  0.0198  0.2347  1179.0104  0.135761 -380.874282 -380.865512 -380.864568 -380.908608  31.925 -1742.574923 -1752.181458 -1761.664374 -1627.870670
28940    gdb_28941                   Cc1nccn1CC#N       2.90775    1.286680    1.026180   3.6220   75.00 -0.2301 -0.0007  0.2294  1158.2151  0.125353 -396.978530 -396.970114 -396.969170 -397.012864  29.926 -1659.387310 -1668.326803 -1677.216723 -1551.065451
28941    gdb_28942                   C#CCn1cccc1N       3.01523    1.291760    1.035500   1.6564   80.80 -0.1790  0.0324  0.2113  1168.3868  0.136336 -380.859046 -380.850317 -380.849373 -380.892805  32.931 -1733.014196 -1742.646459 -1752.129375 -1617.954145
28942    gdb_28943               c1cc(n(c1)CC#N)N       2.95362    1.286850    1.022840   2.8015   76.01 -0.1999  0.0148  0.2147  1155.9807  0.125952 -396.965214 -396.956785 -396.955840 -396.999492  30.836 -1651.031400 -1659.962735 -1668.852028 -1542.674401
28943    gdb_28944                   C#CCn1cccc1O       2.89609    1.276390    1.006550   1.0348   76.60 -0.1835  0.0360  0.2196  1178.3832  0.123463 -400.736029 -400.727268 -400.726324 -400.770511  32.307 -1668.090859 -1676.814490 -1685.704410 -1560.222062
28944    gdb_28945               c1cc(n(c1)CC#N)O       2.91471    1.288700    1.019840   3.6654   71.80 -0.1979  0.0154  0.2133  1144.2069  0.113110 -416.842012 -416.833612 -416.832668 -416.876267  30.255 -1585.991974 -1594.052955 -1602.349879 -1484.358107
28945    gdb_28946                   C#CCn1cncc1O       2.96013    1.283050    1.030140   2.9977   72.09 -0.2027  0.0248  0.2275  1144.4535  0.112361 -416.793984 -416.785477 -416.784532 -416.828204  30.791 -1555.853972 -1563.847809 -1572.144106 -1454.198142
28946    gdb_28947               c1c(n(cn1)CC#N)O       3.01718    1.290680    1.035580   3.5806   67.43 -0.2174  0.0040  0.2214  1113.7098  0.101970 -432.898597 -432.890468 -432.889524 -432.932466  28.773 -1472.895400 -1480.237255 -1487.941183 -1377.396688
28947    gdb_28948                   C#CCn1ccnc1O       3.12870    1.244780    0.972970   2.1270   72.11 -0.2057  0.0274  0.2331  1174.3990  0.112861 -416.805349 -416.797081 -416.796136 -416.839469  30.412 -1562.985612 -1571.129424 -1579.425720 -1461.267031
28948    gdb_28949               c1cn(c(n1)O)CC#N       3.08737    1.260380    0.996360   3.0852   67.36 -0.2208  0.0057  0.2266  1136.5947  0.102463 -432.909930 -432.902039 -432.901095 -432.943586  28.404 -1480.006959 -1487.498162 -1495.202090 -1384.374588
28949    gdb_28950                   Cc1cccn1CC=O       3.08503    1.169780    0.923680   1.1101   79.92 -0.2045 -0.0389  0.1655  1261.0090  0.146793 -401.993007 -401.984036 -401.983092 -402.027947  32.173 -1829.004247 -1839.373206 -1849.449118 -1708.051888
28950    gdb_28951                   Cc1cncn1CC=O       3.16344    1.163100    0.920130   1.6702   75.14 -0.2240 -0.0483  0.1756  1241.9755  0.135643 -418.052347 -418.043587 -418.042642 -418.087088  30.780 -1717.636460 -1727.248643 -1736.730931 -1602.936600
28951    gdb_28952                   Cc1nccn1CC=O       3.15892    1.154810    0.918940   1.9690   75.22 -0.2237 -0.0476  0.1761  1247.6528  0.135308 -418.054345 -418.045472 -418.044528 -418.089904  30.982 -1718.890223 -1728.431497 -1737.914413 -1604.703665
28952    gdb_28953               c1cc(n(c1)CC=O)N       3.51610    1.172330    0.930510   1.7926   76.52 -0.1977 -0.0196  0.1781  1220.7139  0.136209 -418.039141 -418.030474 -418.029530 -418.072995  31.795 -1709.349576 -1719.020117 -1728.503033 -1594.093116
28953    gdb_28954               c1cc(n(c1)CC=O)O       3.15438    1.138710    0.896200   2.5752   72.32 -0.1927 -0.0333  0.1594  1251.0950  0.123139 -437.917507 -437.908740 -437.907796 -437.952342  31.284 -1645.294085 -1654.013323 -1662.903243 -1537.390775
28954    gdb_28955               c1c(n(cn1)CC=O)O       3.44598    1.152110    0.924360   1.3960   67.46 -0.2117 -0.0418  0.1700  1200.0686  0.111986 -453.974889 -453.966366 -453.965421 -454.009571  29.809 -1532.697635 -1540.680805 -1548.977101 -1431.075690
28955    gdb_28956               c1cn(c(n1)O)CC=O       3.31779    1.123170    0.894910   0.9214   67.58 -0.2146 -0.0426  0.1720  1232.2674  0.112504 -453.985965 -453.977687 -453.976743 -454.020266  29.429 -1539.647925 -1547.784834 -1556.081758 -1437.786899
28956    gdb_28957                   Cc1ccccc1C#C       2.88959    1.488910    0.988570   0.4858   92.93 -0.2279 -0.0278  0.2001  1164.6778  0.136439 -347.601615 -347.593402 -347.592457 -347.634326  31.479 -1869.024889 -1878.982202 -1888.464490 -1753.923423
28957    gdb_28958                   Cc1ccccc1C#N       2.88554    1.503350    0.994440   4.2589   85.94 -0.2595 -0.0495  0.2100  1136.6121  0.126354 -363.708036 -363.700186 -363.699242 -363.740712  29.228 -1787.200853 -1796.496771 -1805.386691 -1678.454798
28958    gdb_28959                   Cc1cccnc1C#C       2.92967    1.538150    1.014890   2.3527   88.62 -0.2386 -0.0413  0.1973  1126.7854  0.124792 -363.647017 -363.638971 -363.638027 -363.679651  30.333 -1748.910881 -1758.083808 -1766.973728 -1640.138471
28959    gdb_28960                   Cc1cccnc1C#N       2.92881    1.551790    1.020720   5.4715   81.54 -0.2707 -0.0639  0.2068  1099.6449  0.114519 -379.751824 -379.744095 -379.743150 -379.784506  28.225 -1666.074046 -1674.556712 -1682.853009 -1563.709130
28960    gdb_28961                   Cc1ccncc1C#C       2.89679    1.513160    1.000060   2.4113   88.18 -0.2410 -0.0406  0.2004  1136.3048  0.124868 -363.649988 -363.641881 -363.640937 -363.682799  30.352 -1750.775210 -1759.909859 -1768.799779 -1642.113869
28961    gdb_28962                   Cc1ccncc1C#N       2.89625    1.526600    1.005860   3.9099   81.27 -0.2746 -0.0630  0.2116  1108.6914  0.114651 -379.754796 -379.747035 -379.746091 -379.787585  28.186 -1667.939002 -1676.401589 -1684.698513 -1565.641230
28962    gdb_28963                   Cc1cnccc1C#C       2.96257    1.488570    0.996830   2.1853   87.87 -0.2520 -0.0493  0.2027  1138.0253  0.124928 -363.648626 -363.640563 -363.639619 -363.681289  30.293 -1749.920543 -1759.082802 -1767.972722 -1641.166331
28963    gdb_28964                   Cc1cnccc1C#N       2.95682    1.502340    1.002340   1.8320   81.15 -0.2734 -0.0722  0.2012  1110.6460  0.114636 -379.752544 -379.744805 -379.743861 -379.785212  28.188 -1666.525852 -1675.002244 -1683.299168 -1564.152151
28964    gdb_28965                   Cc1cncnc1C#C       2.99368    1.540520    1.023530   2.8049   83.21 -0.2543 -0.0625  0.1918  1100.6524  0.113116 -379.697288 -379.689330 -379.688386 -379.729976  29.300 -1631.852215 -1640.191182 -1648.488106 -1529.491064
28965    gdb_28966                   Cc1cncnc1C#N       2.99310    1.553100    1.029010   3.5242   76.40 -0.2755 -0.0864  0.1891  1074.1780  0.102673 -395.799346 -395.791678 -395.790733 -395.832130  27.308 -1547.290357 -1554.922121 -1562.625422 -1451.366821
28966    gdb_28967                 Cc1c(cccn1)C#C       2.94871    1.518820    1.008690   1.5203   88.64 -0.2384 -0.0402  0.1982  1130.2028  0.124705 -363.651310 -363.643221 -363.642277 -363.684046  30.446 -1751.604777 -1760.750721 -1769.640641 -1642.896373
28967    gdb_28968                 Cc1c(cccn1)C#N       2.94247    1.533630    1.014470   3.3452   81.71 -0.2708 -0.0628  0.2080  1102.6454  0.114479 -379.756278 -379.748521 -379.747577 -379.789062  28.275 -1668.868971 -1677.334067 -1685.630991 -1566.568061
28968    gdb_28969                 Cc1c(nccn1)C#C       2.98206    1.568220    1.034280   0.6171   84.97 -0.2496 -0.0595  0.1901  1093.9879  0.112712 -379.693667 -379.685712 -379.684768 -379.726360  29.462 -1629.580005 -1637.920854 -1646.217778 -1527.221992
28969    gdb_28970                 Cc1c(nccn1)C#N       2.97806    1.582180    1.039860   3.8079   77.92 -0.2720 -0.0828  0.1892  1067.4815  0.102313 -395.796650 -395.788986 -395.788042 -395.829476  27.420 -1545.598593 -1553.232867 -1560.936795 -1449.701412
28970    gdb_28971                 Cc1c(cncn1)C#C       2.96276    1.540330    1.019800   2.2352   83.50 -0.2504 -0.0518  0.1986  1102.8906  0.113001 -379.702572 -379.694552 -379.693608 -379.735453  29.445 -1635.167972 -1643.468034 -1651.764958 -1532.927931
28971    gdb_28972                 Cc1c(cncn1)C#N       2.95865    1.554210    1.025380   1.9265   76.69 -0.2727 -0.0754  0.1973  1075.8713  0.102644 -395.805832 -395.798106 -395.797162 -395.838993  27.342 -1551.360380 -1558.955749 -1566.659677 -1455.673415
28972    gdb_28973                   C#Cc1ccccc1N       3.00083    1.496280    0.999200   1.5514   90.87 -0.2003 -0.0207  0.1796  1132.5220  0.125796 -363.655309 -363.647451 -363.646507 -363.687217  31.365 -1754.114186 -1763.405084 -1772.295004 -1644.886204
28973    gdb_28974               c1ccc(c(c1)C#N)N       2.99988    1.512080    1.005930   4.1713   83.94 -0.2205 -0.0409  0.1796  1103.7303  0.115662 -379.762421 -379.754917 -379.753973 -379.794190  29.205 -1672.723758 -1681.347615 -1689.644539 -1569.785927
28974    gdb_28975                 C#Cc1c(cccn1)N       3.04128    1.546300    1.025880   3.2978   87.11 -0.2099 -0.0364  0.1735  1094.8881  0.114087 -379.700478 -379.692791 -379.691847 -379.732310  30.224 -1633.853968 -1642.362990 -1650.659914 -1530.955670
28975    gdb_28976               c1cc(c(nc1)C#N)N       3.04594    1.561560    1.032910   5.6998   80.04 -0.2322 -0.0574  0.1748  1066.7053  0.103772 -395.806096 -395.798723 -395.797779 -395.837809  28.215 -1551.526043 -1559.342922 -1567.046850 -1454.930445
28976    gdb_28977                 c1cncc(c1N)C#N       3.02609    1.533910    1.018160   4.5604   78.89 -0.2445 -0.0496  0.1949  1074.9234  0.103991 -395.812764 -395.805261 -395.804317 -395.844650  28.280 -1555.710273 -1563.445576 -1571.149504 -1459.223234
28977    gdb_28978                   C#Cc1ccncc1N       3.08410    1.495030    1.007650   2.9363   86.13 -0.2132 -0.0417  0.1716  1106.0065  0.114198 -379.701425 -379.693707 -379.692763 -379.733310  30.218 -1634.448219 -1642.937789 -1651.234713 -1531.583179
28978    gdb_28979                 c1cncc(c1C#N)N       3.08150    1.510160    1.014010   2.2892   79.52 -0.2327 -0.0627  0.1700  1077.8795  0.103852 -395.806282 -395.798875 -395.797931 -395.838054  28.219 -1551.642759 -1559.438304 -1567.142232 -1455.084184
28979    gdb_28980                 C#Cc1c(cncn1)N       3.11709    1.547450    1.034840   3.9224   82.02 -0.2247 -0.0565  0.1682  1068.7272  0.102347 -395.749868 -395.742269 -395.741325 -395.781735  29.226 -1516.242467 -1523.917529 -1531.621457 -1419.743505
28980    gdb_28981               c1c(c(ncn1)C#N)N       3.12108    1.561750    1.041420   4.2790   75.28 -0.2465 -0.0785  0.1680  1041.2773  0.091855 -411.853017 -411.845698 -411.844753 -411.884785  27.350 -1432.365221 -1439.326806 -1446.437110 -1342.181510
28981    gdb_28982                   C#Cc1cccnc1N       3.07936    1.525240    1.020480   1.2789   86.83 -0.2092 -0.0339  0.1754  1097.6746  0.114281 -379.712178 -379.704453 -379.703509 -379.744055  30.298 -1641.195824 -1649.681000 -1657.977924 -1538.325763
28982    gdb_28983               c1cc(c(nc1)N)C#N       3.07479    1.541440    1.026960   2.7167   79.93 -0.2313 -0.0546  0.1767  1069.4504  0.103954 -395.818234 -395.810764 -395.809820 -395.850107  28.254 -1559.142747 -1566.898758 -1574.602686 -1462.647550
28983    gdb_28984                 C#Cc1c(nccn1)N       3.11418    1.575500    1.046630   2.1000   83.65 -0.2193 -0.0537  0.1656  1061.5264  0.102209 -395.754496 -395.746884 -395.745940 -395.786361  29.362 -1519.146578 -1526.813483 -1534.517411 -1422.646362
28984    gdb_28985               c1cnc(c(n1)C#N)N       3.11452    1.591330    1.053360   3.8719   76.62 -0.2425 -0.0754  0.1671  1033.9538  0.091667 -411.858720 -411.851282 -411.850338 -411.890695  27.468 -1435.943905 -1442.830816 -1449.941748 -1345.890088
28985    gdb_28986                   C#Cc1cncnc1N       3.10938    1.545120    1.032300   3.3940   81.20 -0.2295 -0.0416  0.1878  1069.5990  0.102507 -395.767216 -395.759375 -395.758431 -395.799425  29.450 -1527.128493 -1534.651698 -1542.355626 -1430.844139
28986    gdb_28987               c1c(c(ncn1)N)C#N       3.10361    1.560680    1.038470   2.6621   74.45 -0.2567 -0.0636  0.1931  1042.0484  0.092310 -411.871681 -411.864207 -411.863263 -411.903769  27.238 -1444.077049 -1450.941370 -1458.052302 -1354.094141
28987    gdb_28988                   C#Cc1ccccc1O       3.08149    1.496950    1.007510   0.7816   86.01 -0.2204 -0.0302  0.1901  1108.2315  0.113658 -383.534806 -383.527309 -383.526365 -383.566526  29.666 -1690.768407 -1699.397283 -1707.694207 -1588.160018
28988    gdb_28989               c1ccc(c(c1)C#N)O       3.05950    1.514030    1.012820   3.4122   79.08 -0.2447 -0.0516  0.1930  1081.3569  0.103525 -399.639536 -399.632408 -399.631464 -399.671112  27.459 -1607.883253 -1615.854500 -1623.558428 -1511.561877
28989    gdb_28990                 C#Cc1c(cccn1)O       3.11814    1.547850    1.034380   1.2429   82.12 -0.2306 -0.0463  0.1844  1070.8386  0.101976 -399.579532 -399.572216 -399.571271 -399.611169  28.489 -1570.230203 -1578.083479 -1585.786779 -1473.947105
28990    gdb_28991               c1cc(c(nc1)C#N)O       3.10335    1.564240    1.040020   4.2958   75.05 -0.2579 -0.0684  0.1895  1044.5150  0.091679 -415.682652 -415.675675 -415.674731 -415.714160  26.414 -1486.334760 -1493.511581 -1500.622513 -1396.348087
28991    gdb_28992                   C#Cc1cnccc1O       3.10127    1.518400    1.019330   2.2511   81.02 -0.2429 -0.0405  0.2024  1079.8362  0.102286 -399.584333 -399.577004 -399.576060 -399.616013  28.386 -1573.242874 -1581.087992 -1588.791920 -1476.986759
28992    gdb_28993                 c1cncc(c1O)C#N       3.07908    1.535000    1.024340   2.4988   74.25 -0.2745 -0.0628  0.2116  1053.6067  0.092029 -415.687480 -415.680504 -415.679560 -415.719026  26.261 -1489.364374 -1496.541822 -1503.652754 -1399.401546
28993    gdb_28994                   C#Cc1ccncc1O       3.16537    1.495630    1.015710   3.1204   81.18 -0.2356 -0.0517  0.1839  1082.3521  0.102023 -399.579205 -399.571842 -399.570898 -399.610903  28.546 -1570.025008 -1577.848790 -1585.552718 -1473.780188
28994    gdb_28995                 C#Cc1c(cncn1)O       3.19403    1.548590    1.042940   2.8473   76.94 -0.2485 -0.0669  0.1816  1045.4086  0.090222 -415.627095 -415.619866 -415.618922 -415.658762  27.505 -1451.472243 -1458.490931 -1465.601863 -1361.585343
28995    gdb_28996                   C#Cc1cccnc1O       3.06951    1.531440    1.021700   1.0825   82.26 -0.2276 -0.0420  0.1857  1082.1917  0.102327 -399.589997 -399.582677 -399.581733 -399.621692  28.414 -1576.797085 -1584.647850 -1592.351778 -1480.550382
28996    gdb_28997               c1cc(c(nc1)O)C#N       3.06218    1.546570    1.027590   4.5808   75.19 -0.2574 -0.0646  0.1928  1054.6604  0.092173 -415.694851 -415.687924 -415.686980 -415.726357  26.182 -1493.989742 -1501.197938 -1508.308870 -1404.001814
28997    gdb_28998                 C#Cc1c(nccn1)O       3.10521    1.581480    1.047820   1.4647   79.23 -0.2384 -0.0627  0.1756  1046.3452  0.090229 -415.630878 -415.623686 -415.622741 -415.662553  27.461 -1453.846109 -1460.888015 -1467.998320 -1363.964230
28998    gdb_28999               c1cnc(c(n1)C#N)O       3.09843    1.595490    1.053180   5.2494   71.97 -0.2695 -0.0866  0.1829  1020.1956  0.079929 -431.733511 -431.726687 -431.725743 -431.765000  25.351 -1369.645069 -1376.028718 -1382.546654 -1286.023847
28999    gdb_29000                   C#Cc1cncnc1O       3.08545    1.553260    1.033150   1.2709   77.02 -0.2463 -0.0521  0.1942  1054.8165  0.090824 -415.642528 -415.635346 -415.634402 -415.674199  27.255 -1461.156589 -1468.204770 -1475.315702 -1371.272200
29000    gdb_29001               c1c(c(ncn1)O)C#N       3.08027    1.567930    1.039040   3.3943   70.11 -0.2831 -0.0758  0.2073  1027.6850  0.080580 -431.745658 -431.738851 -431.737907 -431.777151  25.091 -1377.267421 -1383.661738 -1390.179674 -1293.648709
29001    gdb_29002                   Cc1ccccc1C=O       2.48768    1.562970    0.965630   3.2543   85.62 -0.2497 -0.0619  0.1878  1177.3012  0.137293 -384.777716 -384.769785 -384.768841 -384.810229  29.878 -1842.853998 -1852.987641 -1862.470557 -1727.372262
29002    gdb_29003                   Cc1cccnc1C=O       3.01596    1.513780    1.014080   3.4688   81.13 -0.2505 -0.0694  0.1812  1115.8404  0.125512 -400.827487 -400.819760 -400.818816 -400.859788  28.818 -1725.481578 -1734.854052 -1743.743972 -1616.244183
29003    gdb_29004                   Cc1ccncc1C=O       2.48949    1.595920    0.978380   4.2635   80.59 -0.2501 -0.0731  0.1771  1148.0823  0.125526 -400.824314 -400.816430 -400.815486 -400.856956  28.907 -1723.490492 -1732.764447 -1741.654367 -1614.467078
29004    gdb_29005                   Cc1cnccc1C=O       2.55403    1.557420    0.973310   2.1672   80.42 -0.2596 -0.0820  0.1776  1151.1571  0.125509 -400.822805 -400.814947 -400.814003 -400.855404  28.881 -1722.543580 -1731.833851 -1740.723771 -1613.493184
29005    gdb_29006                   Cc1cncnc1C=O       3.08540    1.517580    1.023560   1.2562   75.60 -0.2583 -0.0903  0.1680  1088.9101  0.113750 -416.875665 -416.868015 -416.867070 -416.907993  27.883 -1607.109535 -1615.641147 -1623.937444 -1504.266457
29006    gdb_29007                 Cc1c(cccn1)C=O       2.57159    1.577920    0.983850   1.4456   80.99 -0.2544 -0.0728  0.1816  1143.1828  0.125376 -400.827328 -400.819450 -400.818505 -400.859979  28.968 -1725.381804 -1734.659524 -1743.548817 -1616.364038
29007    gdb_29008                 Cc1c(nccn1)C=O       3.05307    1.551020    1.034960   2.3554   77.19 -0.2531 -0.0837  0.1694  1082.0483  0.113361 -416.872870 -416.865212 -416.864267 -416.905235  28.015 -1605.355647 -1613.882239 -1622.178536 -1502.535788
29008    gdb_29009                 Cc1c(cncn1)C=O       2.58041    1.606870    0.996350   2.4462   75.64 -0.2621 -0.0842  0.1779  1115.0254  0.113487 -416.876753 -416.868866 -416.867921 -416.909666  28.104 -1607.792265 -1616.175157 -1624.471454 -1505.316280
29009    gdb_29010               c1ccc(c(c1)C=O)N       2.56375    1.565520    0.972850   4.0815   83.90 -0.2178 -0.0551  0.1627  1146.4962  0.126287 -400.830358 -400.822575 -400.821630 -400.862558  29.941 -1727.283156 -1736.620490 -1745.509782 -1617.982383
29010    gdb_29011               c1cc(c(nc1)C=O)N       3.16647    1.534290    1.033560   3.7243   80.62 -0.2190 -0.0631  0.1559  1076.6214  0.114557 -416.889210 -416.881590 -416.880645 -416.921572  28.695 -1615.609144 -1624.159582 -1632.455878 -1512.787402
29011    gdb_29012                 c1cncc(c1C=O)N       2.63530    1.559690    0.980640   3.4646   79.19 -0.2293 -0.0747  0.1546  1120.4952  0.114465 -416.874831 -416.867139 -416.866195 -416.907064  28.946 -1606.586192 -1615.091449 -1623.388373 -1503.683501
29012    gdb_29013               c1c(c(ncn1)C=O)N       3.24966    1.537680    1.043780   2.5048   75.59 -0.2326 -0.0828  0.1498  1049.5006  0.102632 -432.936438 -432.928817 -432.927872 -432.969361  27.832 -1496.640968 -1504.301598 -1512.004898 -1400.548632
29013    gdb_29014               c1cc(c(nc1)N)C=O       2.67132    1.574940    0.991520   2.2927   79.65 -0.2296 -0.0657  0.1639  1112.4268  0.114731 -416.887501 -416.879871 -416.878927 -416.919679  28.820 -1614.536731 -1623.080894 -1631.377818 -1511.599528
29014    gdb_29015               c1cnc(c(n1)C=O)N       3.21416    1.575440    1.057230   1.8905   76.79 -0.2331 -0.0786  0.1546  1041.5371  0.103160 -432.942263 -432.935039 -432.934095 -432.973887  27.434 -1500.296208 -1508.205959 -1515.909887 -1403.388738
29015    gdb_29016               c1c(c(ncn1)N)C=O       2.68758    1.602430    1.004060   4.0696   73.96 -0.2535 -0.0736  0.1799  1083.9901  0.102761 -432.940591 -432.932812 -432.931868 -432.973145  28.126 -1499.247013 -1506.808496 -1514.512424 -1402.923126
29016    gdb_29017               c1ccc(c(c1)C=O)O       2.61247    1.566100    0.979140   4.5999   78.61 -0.2383 -0.0573  0.1810  1123.8135  0.114062 -420.709251 -420.701805 -420.700861 -420.741177  28.460 -1663.558362 -1672.218614 -1680.515538 -1560.823216
29017    gdb_29018               c1cc(c(nc1)C=O)O       3.11058    1.527490    1.024430   4.9922   75.09 -0.2432 -0.0664  0.1768  1071.0689  0.102143 -436.751875 -436.744595 -436.743650 -436.783769  27.373 -1541.701134 -1549.576372 -1557.279673 -1445.323282
29018    gdb_29019                 c1cncc(c1O)C=O       2.61795    1.597800    0.992220   5.2440   73.54 -0.2486 -0.0676  0.1810  1094.5773  0.102557 -436.757006 -436.749696 -436.748752 -436.788939  27.288 -1544.920883 -1552.777296 -1560.481224 -1448.567503
29019    gdb_29020                 c1cncc(c1C=O)O       2.68486    1.560220    0.986780   2.9446   73.77 -0.2517 -0.0782  0.1734  1098.1353  0.102298 -436.752920 -436.745592 -436.744648 -436.784864  27.389 -1542.356881 -1550.201999 -1557.905927 -1446.010404
29020    gdb_29021               c1cc(c(nc1)O)C=O       3.30883    1.536610    1.049310   4.0617   74.79 -0.2511 -0.0809  0.1703  1047.4664  0.103358 -436.775147 -436.768409 -436.767465 -436.806317  25.939 -1556.304524 -1564.519872 -1572.223800 -1459.472355
29021    gdb_29022               c1cnc(c(n1)C=O)O       3.16031    1.568820    1.048390   3.6619   71.21 -0.2529 -0.0838  0.1691  1035.7957  0.090708 -452.808897 -452.801860 -452.800916 -452.840704  25.991 -1428.878781 -1436.017323 -1443.128255 -1338.823709
29022    gdb_29023               c1c(c(ncn1)O)C=O       2.73427    1.604700    1.011230   3.0983   68.80 -0.2624 -0.0814  0.1809  1061.8265  0.091272 -452.820433 -452.813346 -452.812402 -452.852297  25.892 -1436.117725 -1443.224892 -1450.335824 -1346.098421
29023    gdb_29024                   Cc1cccccc1=O       2.65340    1.617290    1.010960   3.7467   89.88 -0.2290 -0.0734  0.1557  1141.9750  0.137852 -384.747163 -384.739387 -384.738443 -384.779611  29.724 -1823.681716 -1833.912623 -1843.395539 -1708.159192
29024    gdb_29025                   Cc1ccccnc1=O       2.59462    1.703310    1.152390   4.4051   82.60 -0.2461 -0.0752  0.1709  1059.2033  0.125231 -400.795896 -400.788083 -400.787139 -400.828270  29.221 -1705.657941 -1714.976449 -1723.866369 -1596.466355
29025    gdb_29026                   Cc1cccncc1=O       2.69700    1.644050    1.027760   3.7068   85.85 -0.2397 -0.0857  0.1541  1110.3322  0.125292 -400.788240 -400.780336 -400.779392 -400.822093  29.123 -1700.853732 -1710.115137 -1719.005057 -1592.590232
29026    gdb_29027                   Cc1ccnccc1=O       2.74673    1.612910    1.022460   2.3782   84.43 -0.2497 -0.0908  0.1589  1112.7267  0.125595 -400.790857 -400.783056 -400.782112 -400.823653  28.979 -1702.495923 -1711.821962 -1720.711882 -1593.569146
29027    gdb_29028                CC1=CC=NC=NC1=N       2.65161    1.712430    1.165410   2.4762   82.07 -0.2437 -0.0798  0.1639  1046.2029  0.125830 -396.950562 -396.942763 -396.941819 -396.982928  29.154 -1641.837138 -1651.163804 -1660.053724 -1532.280342
29028    gdb_29029                   Cc1ccncnc1=O       2.68140    1.709080    1.182980   4.1699   76.70 -0.2524 -0.0870  0.1654  1023.7480  0.113390 -416.845780 -416.838067 -416.837123 -416.878067  28.334 -1588.356428 -1596.848508 -1605.145432 -1485.487623
29029    gdb_29030                   Cc1cncccc1=O       2.67380    1.658750    1.030070   1.9753   85.00 -0.2493 -0.0919  0.1574  1107.1472  0.125497 -400.789261 -400.781451 -400.780507 -400.822047  29.049 -1701.494419 -1710.814810 -1719.704730 -1592.561366
29030    gdb_29031                CC1=CN=CC=NC1=N       2.58234    1.753730    1.162120   1.7642   83.97 -0.2357 -0.0871  0.1485  1047.1200  0.125461 -396.941010 -396.933188 -396.932244 -396.973416  29.302 -1635.843172 -1645.155406 -1654.045326 -1526.311476
29031    gdb_29032                   Cc1cnccnc1=O       2.61514    1.751040    1.179420   2.8892   78.52 -0.2511 -0.0925  0.1586  1024.2842  0.113012 -416.836577 -416.828837 -416.827893 -416.868903  28.488 -1582.581463 -1591.056600 -1599.353524 -1479.737131
29032    gdb_29033                CC1=CN=CN=CC1=N       2.66387    1.705800    1.104150   1.0451   85.19 -0.2379 -0.0795  0.1584  1068.2085  0.125663 -396.941192 -396.933353 -396.932409 -396.973651  29.241 -1635.957379 -1645.258945 -1654.148865 -1526.458941
29033    gdb_29034                   Cc1cncncc1=O       2.70376    1.702110    1.087600   1.5743   80.18 -0.2501 -0.0912  0.1589  1056.9507  0.113126 -416.835115 -416.827307 -416.826363 -416.867648  28.510 -1581.664045 -1590.096511 -1598.393435 -1478.949607
29034    gdb_29035                 Cc1c(=O)ccccn1       2.63781    1.689920    1.059750   3.0126   85.82 -0.2310 -0.0788  0.1522  1094.3113  0.125019 -400.790751 -400.782865 -400.781921 -400.823737  29.358 -1702.429407 -1711.702107 -1720.592027 -1593.621856
29035    gdb_29036                CC1=NC=CC=NC1=N       2.50598    1.786090    1.247660   2.0952   82.75 -0.2389 -0.0699  0.1690  1020.8957  0.125482 -396.952044 -396.944210 -396.943266 -396.984372  29.348 -1642.767106 -1652.071810 -1660.961730 -1533.186465
29036    gdb_29037                 Cc1c(=O)ncccn1       2.53417    1.780950    1.253180   3.2312   77.78 -0.2425 -0.0772  0.1653  1003.1366  0.112999 -416.846352 -416.838576 -416.837631 -416.878727  28.556 -1588.715364 -1597.167910 -1605.464206 -1485.901779
29037    gdb_29038                CC1=NC=CN=CC1=N       2.59127    1.729430    1.152190   0.6717   85.23 -0.2339 -0.0689  0.1649  1053.6100  0.125158 -396.939205 -396.931298 -396.930354 -396.971853  29.463 -1634.710518 -1643.969414 -1652.859334 -1525.330679
29038    gdb_29039                 Cc1c(=O)cnccn1       2.66509    1.721030    1.094870   1.7353   81.50 -0.2459 -0.0878  0.1580  1056.6582  0.112653 -416.830650 -416.822781 -416.821836 -416.863583  28.681 -1578.862217 -1587.256405 -1595.552702 -1476.398783
29039    gdb_29040                CC1=NC=NC=CC1=N       2.63178    1.701900    1.158210   1.5980   83.64 -0.2413 -0.0687  0.1726  1051.1038  0.125550 -396.946871 -396.939017 -396.938073 -396.979327  29.362 -1639.521002 -1648.813155 -1657.703075 -1530.020682
29040    gdb_29041                CC1=NC=NC=CC1=O       2.68271    1.698870    1.128430   1.4203   79.28 -0.2451 -0.0837  0.1613  1043.1451  0.112994 -416.840237 -416.832420 -416.831476 -416.872814  28.608 -1584.878146 -1593.304964 -1601.601888 -1482.191318
29041    gdb_29042                CC1=NC=NC=NC1=N       2.58348    1.799380    1.285040   1.2172   76.54 -0.2488 -0.0786  0.1702   984.8087  0.113935 -413.007219 -412.999505 -412.998561 -413.039476  28.348 -1528.785744 -1537.276568 -1545.573492 -1425.537923
29042    gdb_29043                 Cc1c(=O)ncncn1       2.60450    1.794660    1.293220   2.8741   71.64 -0.2493 -0.0871  0.1622   966.8990  0.101445 -432.900804 -432.893151 -432.892207 -432.933102  27.554 -1474.280312 -1481.920862 -1489.624790 -1377.795783
29043    gdb_29044               c1ccc(c(=O)cc1)N       2.72466    1.651170    1.028120   3.2391   90.23 -0.2002 -0.0514  0.1487  1099.9280  0.127102 -400.813578 -400.806058 -400.805114 -400.845446  29.410 -1716.753555 -1726.255924 -1735.145844 -1607.244449
29044    gdb_29045               c1ccnc(=O)c(c1)N       2.73987    1.725880    1.058880   5.1374   85.50 -0.2164 -0.0697  0.1467  1059.7391  0.114871 -416.859524 -416.852092 -416.851148 -416.892109  28.472 -1596.980912 -1605.649321 -1613.946245 -1494.299104
29045    gdb_29046               c1cc(c(=O)cnc1)N       2.76783    1.683860    1.046940   4.5552   86.64 -0.2107 -0.0670  0.1437  1066.8812  0.114761 -416.853977 -416.846483 -416.845538 -416.885950  28.722 -1593.500120 -1602.129623 -1610.425920 -1490.434276
29046    gdb_29047                 c1cnccc(=O)c1N       2.82643    1.648180    1.041090   3.4493   83.96 -0.2253 -0.0649  0.1603  1069.6611  0.115395 -416.861144 -416.853821 -416.852876 -416.892928  28.270 -1597.997477 -1606.734284 -1615.030581 -1494.813034
29047    gdb_29048                NC1=CC=NC=NC1=N       2.80808    1.724850    1.079910   3.8545   84.17 -0.2251 -0.0709  0.1542  1044.6346  0.115780 -413.017950 -413.010515 -413.009571 -413.050666  28.282 -1535.519543 -1544.185442 -1552.482366 -1432.559749
29048    gdb_29049                 c1cncnc(=O)c1N       2.81920    1.729610    1.115690   5.1592   77.70 -0.2409 -0.0754  0.1655  1013.0008  0.103230 -432.911663 -432.904328 -432.903384 -432.943748  27.623 -1481.094432 -1488.934530 -1496.638458 -1384.476244
29049    gdb_29050               c1cc(=O)c(cnc1)N       2.76043    1.689490    1.048050   1.2711   86.48 -0.2127 -0.0717  0.1410  1065.3612  0.114800 -416.854851 -416.847388 -416.846444 -416.886750  28.664 -1594.048563 -1602.697519 -1610.994443 -1490.936284
29050    gdb_29051                NC1=CN=CC=NC1=N       2.74552    1.763210    1.073680   1.7220   88.26 -0.2117 -0.0824  0.1294  1046.7075  0.115216 -413.004833 -412.997425 -412.996481 -413.037055  28.497 -1527.288508 -1535.971350 -1544.268274 -1424.018724
29051    gdb_29052               c1cnc(=O)c(cn1)N       2.77541    1.764700    1.078780   3.3679   82.36 -0.2283 -0.0922  0.1361  1026.3812  0.102667 -432.898499 -432.891155 -432.890210 -432.931146  27.637 -1472.833904 -1480.668354 -1488.371654 -1376.568376
29052    gdb_29053                NC1=CN=CN=CC1=N       2.78938    1.716180    1.062480   2.6603   88.19 -0.2087 -0.0766  0.1321  1053.5428  0.114938 -413.003280 -412.995646 -412.994702 -413.035841  28.835 -1526.313986 -1534.855011 -1543.151935 -1423.256928
29053    gdb_29054               c1c(c(=O)cncn1)N       2.80808    1.721290    1.067150   3.3411   82.39 -0.2243 -0.0867  0.1377  1033.1946  0.102535 -432.898332 -432.890806 -432.889861 -432.930699  27.990 -1472.729110 -1480.449353 -1488.152654 -1376.287879
29054    gdb_29055               c1ccnc(c(=O)c1)N       2.71617    1.735110    1.058760   1.6925   85.23 -0.2153 -0.0606  0.1547  1059.4095  0.115435 -416.866875 -416.859587 -416.858643 -416.898687  28.331 -1601.593731 -1610.352501 -1618.649425 -1498.426859
29055    gdb_29056                NC1=NC=CC=NC1=N       2.69731    1.814190    1.084660   1.4358   85.72 -0.2190 -0.0676  0.1514  1040.4663  0.115899 -413.021289 -413.013938 -413.012994 -413.054366  28.134 -1537.614796 -1546.333406 -1554.630330 -1434.881532
29056    gdb_29057               c1cnc(c(=O)nc1)N       2.66261    1.814540    1.167160   3.1834   77.70 -0.2341 -0.0707  0.1634   995.3184  0.103140 -432.915148 -432.907774 -432.906830 -432.947362  27.776 -1483.281301 -1491.096926 -1498.800854 -1386.744062
29057    gdb_29058                NC1=NC=CN=CC1=N       2.74098    1.761640    1.072400   1.6473   87.51 -0.2120 -0.0679  0.1440  1048.1124  0.115524 -413.011587 -413.004217 -413.003273 -413.043669  28.426 -1531.526703 -1540.233391 -1548.530315 -1428.169068
29058    gdb_29059               c1cnc(c(=O)cn1)N       2.75582    1.768030    1.077040   2.7017   81.93 -0.2265 -0.0820  0.1445  1027.9631  0.103116 -432.905490 -432.898242 -432.897298 -432.937359  27.609 -1477.220819 -1485.115510 -1492.819438 -1380.467089
29059    gdb_29060                NC1=NC=NC=CC1=N       2.80325    1.727610    1.068870   2.1082   84.16 -0.2249 -0.0621  0.1628  1049.5265  0.116110 -413.022437 -413.015095 -413.014151 -413.054873  28.083 -1538.335176 -1547.059434 -1555.356358 -1435.199679
29060    gdb_29061                 c1cncnc(c1=O)N       2.81467    1.736210    1.073830   1.8547   78.58 -0.2416 -0.0709  0.1707  1028.6780  0.103685 -432.917798 -432.910553 -432.909609 -432.950055  27.272 -1484.944200 -1492.840773 -1500.544701 -1388.433944
29061    gdb_29062                NC1=NC=NC=NC1=N       2.72128    1.829340    1.200960   2.4677   75.95 -0.2422 -0.0667  0.1756   975.6767  0.104239 -429.079381 -429.072064 -429.071120 -429.111388  27.482 -1425.463877 -1433.314642 -1441.018570 -1328.436553
29062    gdb_29063               c1ncnc(=O)c(n1)N       2.73082    1.827530    1.221630   3.7285   70.50 -0.2474 -0.0752  0.1722   953.0958  0.091659 -448.972331 -448.965064 -448.964120 -449.004303  26.781 -1370.559977 -1377.553565 -1384.664497 -1280.248254
29063    gdb_29064               c1ccc(c(=O)cc1)O       2.67875    1.656400    1.023510   4.7533   83.63 -0.2191 -0.0658  0.1533  1087.7383  0.114830 -420.674334 -420.667113 -420.666169 -420.706223  28.013 -1641.647630 -1650.449071 -1658.745995 -1538.889266
29064    gdb_29065                OC1=CC=CC=NC1=N       2.76170    1.733510    1.065010   2.4767   85.01 -0.2205 -0.0784  0.1421  1053.5081  0.115369 -416.846577 -416.839632 -416.838688 -416.878179  27.049 -1588.856553 -1597.830559 -1606.127483 -1485.557904
29065    gdb_29066               c1ccnc(=O)c(c1)O       2.78431    1.739030    1.070450   4.3428   78.96 -0.2407 -0.0892  0.1514  1033.2685  0.103008 -436.739459 -436.732602 -436.731658 -436.771147  26.150 -1533.909982 -1542.050657 -1549.754585 -1437.402863
29066    gdb_29067                OC1=CC=CN=CC1=N       2.69168    1.687670    1.053710   2.9499   85.36 -0.2131 -0.0664  0.1467  1067.6183  0.114652 -416.819280 -416.811924 -416.810979 -416.851594  28.249 -1571.727440 -1580.443540 -1588.739836 -1468.875577
29067    gdb_29068               c1cc(c(=O)cnc1)O       2.81052    1.694140    1.057000   2.7801   80.26 -0.2347 -0.0856  0.1491  1041.2377  0.102977 -436.733346 -436.726467 -436.725522 -436.764834  26.320 -1530.074020 -1538.200889 -1545.904190 -1433.441399
29068    gdb_29069        [O-]C1=CC=NC=CC1=[NH2+]       2.82600    1.648600    1.041200   3.4464   83.95 -0.2252 -0.0649  0.1604  1069.5693  0.115400 -416.861139 -416.853816 -416.852872 -416.892926  28.276 -1597.994339 -1606.731147 -1615.028071 -1494.811779
29069    gdb_29070                 c1cnccc(=O)c1O       2.77482    1.653630    1.036150   3.6461   77.99 -0.2437 -0.0818  0.1618  1057.7939  0.102794 -436.719954 -436.712775 -436.711831 -436.752043  27.096 -1521.670419 -1529.609036 -1537.312964 -1425.414931
29070    gdb_29071                 c1cncnc(=O)c1O       2.88405    1.740830    1.098800   3.0412   72.46 -0.2624 -0.0991  0.1633   997.6170  0.091079 -452.788118 -452.781228 -452.780284 -452.820108  25.420 -1415.839772 -1423.070558 -1430.181490 -1325.899534
29071    gdb_29072               c1cc(=O)c(cnc1)O       2.70853    1.697350    1.043450   2.6669   79.35 -0.2360 -0.0859  0.1501  1053.2505  0.102488 -436.716036 -436.708841 -436.707897 -436.748031  27.258 -1519.211839 -1527.140415 -1534.844343 -1422.897365
29072    gdb_29073                OC1=NC=CC=CC1=N       2.67774    1.735150    1.052890   2.5525   84.12 -0.2175 -0.0660  0.1515  1064.3715  0.115733 -416.840842 -416.833671 -416.832727 -416.873083  27.714 -1585.257789 -1594.089978 -1602.386902 -1482.360118
29073    gdb_29074               c1ccnc(c(=O)c1)O       2.68053    1.743200    1.056280   3.8742   79.19 -0.2344 -0.0738  0.1606  1045.8263  0.103071 -436.732620 -436.725505 -436.724561 -436.764932  26.907 -1529.618448 -1537.597225 -1545.301153 -1433.502895
29074    gdb_29075               c1cnc(c(=O)nc1)O       2.55618    1.848850    1.246390   4.3860   70.77 -0.2517 -0.0754  0.1763   955.8755  0.090817 -452.785450 -452.778414 -452.777470 -452.817098  26.260 -1414.165578 -1421.304747 -1428.415679 -1324.010732
29075    gdb_29076                OC1=NC=CN=CC1=N       2.64869    1.782340    1.130210   1.0363   79.38 -0.2299 -0.0723  0.1576  1011.3815  0.102971 -432.879023 -432.871843 -432.870899 -432.911131  27.126 -1460.612539 -1468.549900 -1476.253828 -1364.008783
29076    gdb_29077               c1cnc(c(=O)cn1)O       2.71718    1.775020    1.073650   3.2455   75.68 -0.2475 -0.0912  0.1562  1015.0130  0.090658 -452.771243 -452.764117 -452.763173 -452.804074  26.221 -1405.250557 -1412.333251 -1419.444183 -1315.838055
29077    gdb_29078                OC1=NC=NC=CC1=N       2.74998    1.741420    1.095490   2.1321   77.60 -0.2393 -0.0759  0.1634  1022.7160  0.103730 -432.890475 -432.883352 -432.882408 -432.922619  26.861 -1467.798772 -1475.771901 -1483.475829 -1371.217607
29078    gdb_29079                 c1cncnc(c1=O)O       2.73808    1.751140    1.107380   2.1592   72.60 -0.2548 -0.0818  0.1730  1001.7329  0.091015 -452.781948 -452.774868 -452.773923 -452.814036  26.145 -1411.968041 -1419.079601 -1426.189905 -1322.089299
29079    gdb_29080             CC1=CNC(=N)C(=N)O1       3.09385    1.455650    0.996030   4.2332   78.84 -0.2016 -0.0308  0.1709  1145.5912  0.125615 -434.100478 -434.092303 -434.091359 -434.133317  30.819 -1599.234924 -1608.325020 -1617.214940 -1489.718916
29080    gdb_29081             CC1=CNC(=N)C(=O)N1       3.09987    1.418280    0.979010   5.3788   78.64 -0.1952 -0.0255  0.1697  1157.8485  0.126589 -434.134834 -434.126761 -434.125817 -434.167373  30.711 -1620.793624 -1629.947725 -1638.837645 -1511.089363
29081    gdb_29082             CC1=CNC(=N)C(=O)O1       3.12095    1.460140    1.000930   4.7888   74.16 -0.2122 -0.0462  0.1660  1125.5064  0.113435 -454.000888 -453.992896 -453.991952 -454.033528  29.824 -1549.012242 -1557.328618 -1565.625542 -1446.108923
29082    gdb_29083             CC1=CNC(=O)C(=N)N1       3.12231    1.411700    0.978080   5.3683   78.15 -0.1967 -0.0250  0.1717  1157.1636  0.126570 -434.135268 -434.127190 -434.126246 -434.167801  30.756 -1621.065963 -1630.216926 -1639.106846 -1511.357937
29083    gdb_29084             CC1=CNC(=O)C(=N)O1       3.08287    1.453610    0.993930   5.7748   73.88 -0.2171 -0.0399  0.1771  1129.8881  0.113046 -453.994746 -453.986698 -453.985754 -454.027578  29.916 -1545.158081 -1553.439318 -1561.736242 -1442.375245
29084    gdb_29085        Cc1c[nH]c(=O)c(=O)[nH]1       3.07122    1.418210    0.976100   6.8620   73.42 -0.2110 -0.0343  0.1767  1143.0094  0.114081 -454.029235 -454.021290 -454.020346 -454.061750  29.812 -1566.800239 -1575.146109 -1583.443033 -1463.818482
29085    gdb_29086           Cc1c[nH]c(=O)c(=O)o1       3.10291    1.457280    0.997720   6.4242   69.01 -0.2300 -0.0552  0.1748  1111.0633  0.100895 -473.894957 -473.887086 -473.886142 -473.927583  28.959 -1494.810524 -1502.314277 -1510.018205 -1398.635985
29086    gdb_29087             CC1=COC(=N)C(=N)N1       3.08622    1.444330    0.989960   4.1977   78.09 -0.2045 -0.0310  0.1735  1150.9469  0.125699 -434.099091 -434.090939 -434.089995 -434.131885  30.811 -1598.364569 -1607.469098 -1616.359018 -1488.820323
29087    gdb_29088             CC1=COC(=N)C(=N)O1       3.05420    1.489300    1.007400   4.7020   73.68 -0.2285 -0.0447  0.1838  1122.4646  0.112305 -453.959786 -453.951710 -453.950766 -453.993141  29.708 -1523.220367 -1531.484033 -1539.780957 -1420.765717
29088    gdb_29089             CC1=COC(=N)C(=O)N1       3.04989    1.450180    0.988920   5.7779   73.57 -0.2183 -0.0407  0.1777  1135.7986  0.113173 -453.992886 -453.984872 -453.983928 -454.025671  29.860 -1543.990915 -1552.293486 -1560.590410 -1441.178585
29089    gdb_29090             CC1=COC(=N)C(=O)O1       3.07861    1.493580    1.012010   5.2188   68.83 -0.2397 -0.0607  0.1790  1102.8284  0.100191 -473.860078 -473.852192 -473.851248 -473.893020  28.772 -1472.923638 -1480.417978 -1488.121906 -1376.947391
29090    gdb_29091             CC1=COC(=O)C(=N)N1       3.12679    1.441610    0.992810   5.0347   73.09 -0.2159 -0.0464  0.1695  1130.6695  0.113512 -453.999459 -453.991486 -453.990542 -454.032059  29.813 -1548.115531 -1556.443831 -1564.740755 -1445.187112
29091    gdb_29092             CC1=COC(=O)C(=N)O1       3.14710    1.484750    1.015180   3.9914   67.88 -0.2427 -0.0645  0.1782  1097.9235  0.100668 -473.864131 -473.856354 -473.855410 -473.896749  28.545 -1475.466932 -1483.029670 -1490.733598 -1379.287372
29092    gdb_29093           Cc1coc(=O)c(=O)[nH]1       3.07852    1.447860    0.990820   6.6633   68.35 -0.2325 -0.0560  0.1764  1116.5634  0.101012 -473.893008 -473.885164 -473.884220 -473.925595  28.903 -1493.587509 -1501.108205 -1508.812133 -1397.388497
29093    gdb_29094              Cc1coc(=O)c(=O)o1       3.10668    1.490160    1.013440   5.5630   63.69 -0.2550 -0.0770  0.1780  1084.2615  0.087975 -493.758497 -493.750757 -493.749813 -493.791220  27.903 -1421.451585 -1428.148988 -1435.259920 -1332.075478
29094    gdb_29095             NC1=CNC(=N)C(=N)O1       3.11986    1.461510    1.000590   3.7639   74.61 -0.2039 -0.0314  0.1724  1113.6455  0.114617 -450.146174 -450.138102 -450.137158 -450.178965  30.472 -1479.305404 -1487.570953 -1495.867877 -1376.136650
29095    gdb_29096             NC1=CNC(=N)C(=O)N1       3.12590    1.431770    0.985140   6.0924   74.68 -0.1872 -0.0243  0.1628  1122.8816  0.115541 -450.178368 -450.170401 -450.169457 -450.210727  30.559 -1499.507429 -1507.838866 -1516.135790 -1396.067590
29096    gdb_29097             NC1=CNC(=N)C(=O)O1       3.14702    1.466150    1.005550   3.9589   69.91 -0.2147 -0.0467  0.1680  1093.5455  0.102410 -470.046818 -470.038914 -470.037970 -470.079442  29.481 -1429.229559 -1436.711976 -1444.415904 -1332.693574
29097    gdb_29098             NC1=CNC(=O)C(=N)N1       3.15055    1.427420    0.984910   6.0652   74.50 -0.1895 -0.0227  0.1668  1120.9573  0.115607 -450.179955 -450.172025 -450.171080 -450.212216  30.581 -1500.503286 -1508.857941 -1517.154237 -1397.001951
29098    gdb_29099             NC1=CNC(=O)C(=N)O1       3.10994    1.473550    1.001830   6.5641   70.74 -0.1984 -0.0363  0.1621  1093.0154  0.101986 -470.040158 -470.032188 -470.031243 -470.072867  29.876 -1425.050349 -1432.491350 -1440.194651 -1328.567702
29099    gdb_29100      c1c([nH]c(=O)c(=O)[nH]1)N       3.09850    1.433110    0.982570   7.5568   69.82 -0.2011 -0.0327  0.1685  1107.3825  0.103076 -470.073452 -470.065648 -470.064704 -470.105712  29.647 -1445.942633 -1453.487802 -1461.191730 -1349.178235
29100    gdb_29101         c1c(oc(=O)c(=O)[nH]1)N       3.13206    1.477650    1.005590   7.0343   66.19 -0.2071 -0.0522  0.1548  1074.0773  0.089760 -489.940922 -489.933106 -489.932162 -489.973427  29.000 -1375.049804 -1381.698889 -1388.809821 -1285.176710
29101    gdb_29102             NC1=COC(=N)C(=N)N1       3.11281    1.461080    0.997160   4.8222   74.32 -0.1978 -0.0300  0.1678  1114.9520  0.114787 -450.143513 -450.135530 -450.134586 -450.176039  30.547 -1477.635603 -1485.957000 -1494.253924 -1374.300558
29102    gdb_29103             NC1=COC(=N)C(=N)O1       3.07864    1.496700    1.012550   4.1670   69.68 -0.2309 -0.0456  0.1853  1090.5686  0.101190 -470.005144 -469.997083 -469.996138 -470.038880  29.394 -1403.078749 -1410.462647 -1418.165947 -1307.240554
29103    gdb_29104             NC1=COC(=N)C(=O)N1       3.07520    1.466780    0.996100   6.3982   69.85 -0.2088 -0.0396  0.1692  1100.0693  0.102215 -470.036959 -470.029101 -470.028156 -470.069504  29.616 -1423.042947 -1430.554230 -1438.257531 -1326.457390
29104    gdb_29105             NC1=COC(=N)C(=O)O1       3.10356    1.500820    1.017120   4.3723   64.83 -0.2425 -0.0613  0.1812  1071.0026  0.089041 -489.905687 -489.897797 -489.896853 -489.938947  28.473 -1352.939524 -1359.542174 -1366.653106 -1263.540200
29105    gdb_29106             NC1=COC(=O)C(=N)N1       3.15426    1.458660    1.000130   5.5816   69.50 -0.2088 -0.0448  0.1640  1094.5369  0.102601 -470.044204 -470.036406 -470.035462 -470.076513  29.555 -1427.589250 -1435.138183 -1442.842111 -1330.855600
29106    gdb_29107             NC1=COC(=O)C(=N)O1       3.11995    1.492070    1.014850   5.3747   64.58 -0.2434 -0.0615  0.1819  1071.1211  0.088948 -489.905277 -489.897330 -489.896385 -489.939009  28.508 -1352.682246 -1359.249127 -1366.359432 -1263.579105
29107    gdb_29108         c1c([nH]c(=O)c(=O)o1)N       3.10496    1.464630    0.998000   7.2195   64.82 -0.2220 -0.0544  0.1675  1080.7766  0.090065 -489.937352 -489.929675 -489.928731 -489.969667  28.656 -1372.809597 -1379.545906 -1386.656838 -1282.817276
29108    gdb_29109            c1c(oc(=O)c(=O)o1)N       3.13230    1.497160    1.018510   5.0310   59.73 -0.2580 -0.0777  0.1803  1052.6111  0.076700 -509.803980 -509.796156 -509.795212 -509.837592  27.648 -1301.388405 -1307.143918 -1313.661854 -1218.947528
29109    gdb_29110             OC1=CNC(=N)C(=N)O1       3.13111    1.477000    1.004820   3.5061   70.49 -0.1952 -0.0359  0.1594  1085.5930  0.101726 -470.022869 -470.014881 -470.013937 -470.055575  29.886 -1414.201346 -1421.631052 -1429.334980 -1317.716817
29110    gdb_29111             OC1=CNC(=N)C(=O)N1       3.13732    1.441780    0.987820   5.8590   69.80 -0.1886 -0.0280  0.1605  1096.4273  0.102600 -470.055497 -470.047570 -470.046626 -470.087892  29.984 -1434.675709 -1442.143694 -1449.847622 -1337.996025
29111    gdb_29112             OC1=CNC(=O)C(=N)N1       3.16316    1.435330    0.987320   5.9445   69.61 -0.1940 -0.0253  0.1686  1095.2685  0.102794 -470.057643 -470.049805 -470.048861 -470.089885  29.847 -1436.022344 -1443.546176 -1451.250104 -1339.246651
29112    gdb_29113             OC1=CNC(=O)C(=N)O1       3.11887    1.478090    1.002950   4.6787   65.80 -0.2077 -0.0441  0.1636  1069.0523  0.089018 -489.918718 -489.910651 -489.909707 -489.952254  29.057 -1361.116594 -1367.608175 -1374.719107 -1271.890462
29113    gdb_29114         c1c(oc(=O)c(=O)[nH]1)O       3.14131    1.481170    1.006560   4.9426   61.29 -0.2185 -0.0611  0.1574  1050.5626  0.077011 -509.819449 -509.811707 -509.810763 -509.852106  28.030 -1311.095342 -1316.902310 -1323.420246 -1228.055193
29114    gdb_29115             OC1=COC(=N)C(=N)N1       3.12422    1.469810    0.999560   4.6271   69.63 -0.2020 -0.0330  0.1690  1089.4212  0.101922 -470.020881 -470.012968 -470.012024 -470.053446  29.844 -1412.953858 -1420.430627 -1428.134555 -1316.380850
29115    gdb_29116             OC1=COC(=N)C(=N)O1       3.08803    1.515400    1.018660   3.6805   65.58 -0.2207 -0.0503  0.1704  1061.4470  0.088534 -489.882473 -489.874612 -489.873667 -489.915653  28.652 -1338.372531 -1344.993378 -1352.103682 -1248.923005
29116    gdb_29117             OC1=COC(=N)C(=O)O1       3.11605    1.520240    1.022130   3.6403   61.01 -0.2282 -0.0678  0.1603  1042.2881  0.076225 -509.783306 -509.775489 -509.774545 -509.816504  27.828 -1288.415284 -1294.175189 -1300.693125 -1205.714618
29117    gdb_29118             OC1=COC(=O)C(=N)O1       3.12992    1.510920    1.020170   5.0383   60.73 -0.2329 -0.0658  0.1671  1042.2863  0.076367 -509.782632 -509.774929 -509.773985 -509.815476  27.734 -1287.992343 -1293.823784 -1300.341720 -1205.069539
29118    gdb_29119            c1c(oc(=O)c(=O)o1)O       3.14499    1.516880    1.023390   4.4408   56.22 -0.2423 -0.0838  0.1585  1023.8579  0.063928 -529.681658 -529.673911 -529.672967 -529.715265  26.956 -1236.901188 -1241.816466 -1247.741406 -1161.194737
29119    gdb_29120              Cc1cc(c[nH]c1=O)N       3.02219    1.359250    0.944280   4.5846   81.78 -0.1863 -0.0275  0.1588  1203.8960  0.137700 -418.082870 -418.074412 -418.073468 -418.115642  32.221 -1736.789917 -1746.591608 -1756.074524 -1620.854492
29120    gdb_29121               CC1=CC(N)=COC1=N       2.99726    1.386980    0.955200   3.8068   83.02 -0.1892 -0.0357  0.1534  1198.4759  0.136855 -418.042463 -418.034034 -418.033089 -418.075184  32.306 -1711.434161 -1721.254049 -1730.736338 -1595.466733
29121    gdb_29122                 Cc1cc(coc1=O)N       3.03491    1.384820    0.957930   5.0863   77.43 -0.2051 -0.0474  0.1578  1178.0301  0.124591 -437.946610 -437.938286 -437.937341 -437.979331  31.348 -1663.556479 -1672.553703 -1681.442996 -1554.326615
29122    gdb_29123              Cc1cc(c[nH]c1=O)O       3.03222    1.363270    0.945870   4.0578   77.02 -0.1968 -0.0324  0.1644  1178.5043  0.125093 -437.960432 -437.952229 -437.951285 -437.992970  31.227 -1672.229909 -1681.303061 -1690.192981 -1562.885211
29123    gdb_29124               CC1=CC(O)=COC1=N       3.00679    1.391390    0.956760   3.0549   78.33 -0.1982 -0.0405  0.1577  1173.2123  0.124278 -437.919721 -437.911546 -437.910601 -437.952231  31.290 -1646.683390 -1655.774113 -1664.663405 -1537.321121
29124    gdb_29125                 Cc1cc(coc1=O)O       3.04305    1.389480    0.959510   3.9928   72.88 -0.2167 -0.0526  0.1641  1152.8434  0.111997 -457.823802 -457.815735 -457.814791 -457.856307  30.314 -1598.764293 -1607.034234 -1615.331158 -1496.136451
29125    gdb_29126             CC1=CNC(=N)C(O)=N1       3.07783    1.431220    0.982870   2.4755   79.56 -0.1916 -0.0324  0.1592  1156.8689  0.126327 -434.121027 -434.113068 -434.112124 -434.153366  30.677 -1612.129607 -1621.355244 -1630.245164 -1502.299844
29126    gdb_29127            Cc1cc(c(=O)[nH]c1)C       2.99496    1.344610    0.938690   3.8176   84.92 -0.2048 -0.0284  0.1764  1241.7316  0.148670 -402.038918 -402.030301 -402.029357 -402.072054  32.286 -1857.813813 -1868.404910 -1878.480822 -1735.729427
29127    gdb_29128            Cc1c[nH]c(=O)c(n1)C       2.99068    1.414570    0.971790   3.3757   81.49 -0.2172 -0.0485  0.1686  1192.8906  0.136520 -418.086009 -418.077537 -418.076593 -418.119019  31.546 -1738.759668 -1748.552573 -1758.035489 -1622.973590
29128    gdb_29129            Cc1cc(c(=O)[nH]c1)N       3.13254    1.351660    0.950500   2.9742   82.94 -0.1835 -0.0147  0.1688  1202.9400  0.138127 -418.092571 -418.084328 -418.083384 -418.125016  32.046 -1742.877382 -1752.813987 -1762.296903 -1626.736761
29129    gdb_29130            Cc1c[nH]c(=O)c(n1)N       3.14618    1.422710    0.985840   1.6968   78.69 -0.1947 -0.0267  0.1681  1152.9201  0.126030 -434.149884 -434.141604 -434.140660 -434.182412  31.513 -1630.237634 -1639.261841 -1648.151761 -1520.526471
29130    gdb_29131             CC1=COC(=N)C(C)=C1       2.97549    1.369880    0.948960   3.1026   86.39 -0.2042 -0.0372  0.1670  1236.4372  0.147756 -401.998648 -401.990044 -401.989100 -402.031694  32.466 -1832.544026 -1843.143280 -1853.219192 -1710.403164
29131    gdb_29132             CC1=COC(=N)C(C)=N1       2.96536    1.442750    0.982250   2.1302   82.50 -0.2199 -0.0573  0.1626  1187.8696  0.135620 -418.046930 -418.038443 -418.037498 -418.079973  31.702 -1714.237244 -1724.020737 -1733.503025 -1598.471873
29132    gdb_29133             CC1=COC(=N)C(N)=C1       3.10963    1.378280    0.961390   2.3998   84.47 -0.1838 -0.0231  0.1606  1197.2407  0.137075 -418.052658 -418.044349 -418.043405 -418.085158  32.332 -1717.831615 -1727.726805 -1737.209721 -1601.725508
29133    gdb_29134             CC1=COC(=N)C(N)=N1       3.11832    1.452470    0.997110   0.5047   79.65 -0.1985 -0.0354  0.1631  1147.4070  0.124957 -434.112037 -434.103577 -434.102633 -434.144996  31.730 -1606.488301 -1615.399556 -1624.289476 -1497.047594
29134    gdb_29135             CC1=COC(=N)C(O)=C1       3.18087    1.379340    0.967900   2.5400   79.17 -0.2010 -0.0339  0.1671  1172.4934  0.125113 -437.933720 -437.925849 -437.924905 -437.965923  30.400 -1655.467888 -1664.749374 -1673.639294 -1545.912975
29135    gdb_29136             CC1=COC(=N)C(O)=N1       3.06169    1.463180    0.996140   2.8393   75.10 -0.2152 -0.0495  0.1658  1131.6601  0.113085 -453.982118 -453.974275 -453.973331 -454.014543  29.673 -1537.233898 -1545.643773 -1553.940697 -1434.195665
29136    gdb_29137               Cc1cc(c(=O)oc1)C       3.01036    1.367910    0.951550   4.4475   80.58 -0.2247 -0.0489  0.1758  1216.1297  0.135499 -421.902660 -421.894149 -421.893205 -421.935740  31.511 -1784.581630 -1794.350690 -1803.833606 -1669.199668
29137    gdb_29138               Cc1coc(=O)c(n1)C       2.99895    1.440560    0.984910   2.9514   77.03 -0.2393 -0.0708  0.1685  1167.8762  0.123350 -437.948657 -437.940283 -437.939339 -437.981666  30.759 -1664.840990 -1673.806839 -1682.696759 -1555.791849
29138    gdb_29139               Cc1cc(c(=O)oc1)N       3.14586    1.377510    0.964420   4.1007   78.73 -0.1990 -0.0358  0.1632  1176.6040  0.124917 -437.955562 -437.947396 -437.946451 -437.987999  31.292 -1669.173940 -1678.270310 -1687.159603 -1559.765863
29139    gdb_29140               Cc1coc(=O)c(n1)N       3.15449    1.451010    1.000030   2.2749   74.24 -0.2125 -0.0491  0.1634  1127.1399  0.112492 -454.012946 -454.004406 -454.003462 -454.047418  30.841 -1556.578745 -1564.551247 -1572.848171 -1454.825023
29140    gdb_29141               Cc1cc(c(=O)oc1)O       3.20255    1.380520    0.970480   3.5556   73.43 -0.2188 -0.0480  0.1707  1152.5131  0.112988 -457.835069 -457.827336 -457.826392 -457.867226  29.369 -1605.834437 -1614.313966 -1622.610890 -1502.988221
29141    gdb_29142               Cc1coc(=O)c(n1)O       3.21093    1.452200    1.006180   2.4392   69.06 -0.2374 -0.0679  0.1695  1105.1676  0.101265 -473.887114 -473.879569 -473.878625 -473.919151  28.355 -1489.888971 -1497.597292 -1505.301220 -1393.344829
29142    gdb_29143            Cc1c(=O)[nH]cc(n1)N       3.01780    1.435640    0.979740   3.9619   78.97 -0.1919 -0.0481  0.1439  1153.7550  0.125587 -434.134614 -434.126292 -434.125348 -434.167326  31.469 -1620.655572 -1629.653423 -1638.543343 -1511.059870
29143    gdb_29144               CC1=NC(N)=COC1=N       2.98802    1.466770    0.990890   2.7846   79.68 -0.1952 -0.0564  0.1388  1148.5748  0.124678 -434.094740 -434.086383 -434.085439 -434.127539  31.635 -1595.634278 -1604.610166 -1613.500087 -1486.093169
29144    gdb_29145               Cc1c(=O)occ(n1)N       3.02414    1.464290    0.993630   3.8716   74.50 -0.2100 -0.0694  0.1406  1128.4834  0.112406 -453.996881 -453.988657 -453.987712 -454.029611  30.680 -1546.497813 -1554.668608 -1562.964904 -1443.650970
29145    gdb_29146               CC1=NC(O)=CNC1=N       3.01714    1.437470    0.979400   2.1544   79.97 -0.1861 -0.0464  0.1397  1149.5694  0.125284 -434.108637 -434.100511 -434.099567 -434.141043  31.386 -1604.354770 -1613.475614 -1622.365534 -1494.567051
29146    gdb_29147            Cc1c(=O)[nH]cc(n1)O       3.03004    1.441800    0.982790   2.1500   74.39 -0.2048 -0.0567  0.1481  1127.8440  0.113395 -454.016490 -454.008568 -454.007624 -454.048853  30.030 -1558.802637 -1567.162939 -1575.459863 -1455.725499
29147    gdb_29148               CC1=NC(O)=COC1=N       3.01047    1.465850    0.991790   2.7853   74.80 -0.2106 -0.0625  0.1481  1125.9410  0.112252 -453.969690 -453.961649 -453.960705 -454.002231  30.366 -1529.435216 -1537.720845 -1546.017769 -1426.469774
29148    gdb_29149               Cc1c(=O)occ(n1)O       3.04518    1.463880    0.994630   2.9105   69.68 -0.2281 -0.0760  0.1521  1105.8540  0.099991 -473.871549 -473.863643 -473.862699 -473.904024  29.385 -1480.121794 -1487.603583 -1495.307511 -1383.852500
29149    gdb_29150       NC1=CC([O-])=CNC1=[NH2+]       3.08566    1.366070    0.952300   7.8115   81.36 -0.1774 -0.0392  0.1382  1167.2683  0.126601 -434.095372 -434.087211 -434.086267 -434.127688  31.894 -1596.030863 -1605.129744 -1614.019664 -1486.186668
29150    gdb_29151            c1c(c[nH]c(=O)c1N)O       3.17724    1.370520    0.958130   2.9274   74.81 -0.1801 -0.0170  0.1631  1139.5314  0.114598 -454.015211 -454.007381 -454.006437 -454.047058  31.009 -1558.000053 -1566.418086 -1574.715010 -1454.599120
29151    gdb_29152               NC1=CC(O)=COC1=N       3.14695    1.399650    0.969410   1.9632   76.21 -0.1814 -0.0254  0.1560  1134.1415  0.113574 -453.974753 -453.966847 -453.965903 -454.006743  31.218 -1532.612294 -1540.982636 -1549.279560 -1429.301095
29152    gdb_29153               c1c(coc(=O)c1N)O       3.18523    1.399050    0.972690   3.3654   70.82 -0.1965 -0.0382  0.1584  1113.3700  0.101444 -473.877726 -473.869993 -473.869049 -473.909600  30.139 -1483.997917 -1491.588265 -1499.292193 -1387.351490
29153    gdb_29154      NC1=CNC(=N)C([O-])=[NH+]1       3.12590    1.431770    0.985140   6.0923   74.68 -0.1872 -0.0243  0.1628  1122.8816  0.115541 -450.178368 -450.170401 -450.169457 -450.210727  30.559 -1499.507429 -1507.838866 -1516.135790 -1396.067590
29154    gdb_29155            c1c(c[nH]c(=O)c1N)N       3.16337    1.366470    0.956350   3.4992   79.53 -0.1728 -0.0131  0.1598  1165.1069  0.127235 -434.137263 -434.129202 -434.128258 -434.169315  31.944 -1622.317843 -1631.479474 -1640.369394 -1512.307985
29155    gdb_29156          c1c(nc(c(=O)[nH]1)N)N       3.17873    1.443590    0.994020   2.3788   75.75 -0.1766 -0.0245  0.1521  1113.9128  0.115205 -450.199121 -450.191023 -450.190079 -450.231297  31.398 -1512.530123 -1520.779357 -1529.076281 -1408.975451
29156    gdb_29157             NC1=COC(=N)C(N)=C1       3.13386    1.395170    0.967650   2.7876   80.87 -0.1749 -0.0215  0.1534  1159.5858  0.126211 -434.097084 -434.088961 -434.088016 -434.129250  32.154 -1597.105159 -1606.227885 -1615.117177 -1487.166837
29157    gdb_29158             NC1=COC(=N)C(N)=N1       3.14517    1.475550    1.005700   1.4607   76.46 -0.1809 -0.0338  0.1471  1108.6725  0.114201 -450.160388 -450.152164 -450.151220 -450.192857  31.561 -1488.224817 -1496.394984 -1504.691908 -1384.854005
29158    gdb_29159             NC1=COC(=N)C(O)=C1       3.20874    1.397070    0.974700   3.2333   75.75 -0.1888 -0.0320  0.1569  1134.3868  0.114186 -453.978386 -453.970688 -453.969743 -454.010263  30.273 -1534.892034 -1543.392898 -1551.689195 -1431.509926
29159    gdb_29160             NC1=COC(=N)C(O)=N1       3.08604    1.487270    1.004820   3.6285   72.06 -0.1933 -0.0481  0.1452  1093.0582  0.102188 -470.029462 -470.021757 -470.020813 -470.061625  29.589 -1418.338512 -1425.945804 -1433.649732 -1321.513246
29160    gdb_29161               c1c(coc(=O)c1N)N       3.17251    1.394390    0.970840   4.4821   75.34 -0.1892 -0.0340  0.1552  1138.7817  0.114069 -454.000199 -453.992237 -453.991293 -454.032262  31.103 -1548.579888 -1556.915090 -1565.212014 -1445.314497
29161    gdb_29162             c1c(nc(c(=O)o1)N)N       3.18281    1.474280    1.008800   3.1473   71.31 -0.1937 -0.0470  0.1467  1088.2250  0.101978 -470.061511 -470.053432 -470.052488 -470.093869  30.606 -1438.449548 -1445.822152 -1453.526080 -1341.746646
29162    gdb_29163               c1c(coc(=O)c1O)N       3.23319    1.398250    0.977460   4.3106   70.20 -0.2043 -0.0459  0.1584  1114.2439  0.102088 -473.879899 -473.872359 -473.871414 -473.911689  29.226 -1485.361494 -1493.072952 -1500.776252 -1388.662357
29163    gdb_29164             c1c(nc(c(=O)o1)O)N       3.11812    1.485350    1.007220   4.9999   66.79 -0.2078 -0.0619  0.1459  1073.3930  0.090005 -489.931164 -489.923636 -489.922692 -489.963142  28.630 -1368.926571 -1375.756379 -1382.867311 -1278.722780
29164    gdb_29165          c1c(nc(c(=O)[nH]1)N)O       3.19511    1.449500    0.997180   1.0755   71.05 -0.1866 -0.0318  0.1548  1087.8885  0.102753 -470.081423 -470.073501 -470.072557 -470.113757  30.130 -1450.944508 -1458.415630 -1466.119558 -1354.226545
29165    gdb_29166               NC1=NC(O)=COC1=N       3.16064    1.481490    1.008690   1.6785   71.90 -0.1911 -0.0416  0.1495  1083.0533  0.101799 -470.041736 -470.033746 -470.032802 -470.074192  30.295 -1426.040558 -1433.469009 -1441.172937 -1329.399152
29166    gdb_29167             c1c(nc(c(=O)o1)N)O       3.19804    1.480150    1.011840   3.2139   66.86 -0.2052 -0.0553  0.1500  1062.8049  0.089585 -489.942352 -489.934512 -489.933567 -489.974716  29.288 -1375.947142 -1382.581167 -1389.691472 -1285.985569
29167    gdb_29168     OC1=CNC(=[NH2+])C([O-])=C1       3.26463    1.362950    0.962210   7.1993   77.32 -0.1724 -0.0242  0.1482  1136.6009  0.113862 -453.988843 -453.980923 -453.979979 -454.020759  31.202 -1541.453896 -1549.815453 -1558.112377 -1438.096261
29168    gdb_29169             OC1=CNC(=N)C(O)=N1       3.11528    1.457880    0.993120   2.2000   71.87 -0.1815 -0.0403  0.1412  1093.1052  0.102974 -470.048735 -470.041201 -470.040256 -470.080552  29.452 -1430.432493 -1438.147089 -1445.850389 -1333.390109
29169    gdb_29170             OC1=COC(=N)C(O)=C1       3.22110    1.401210    0.976450   3.0529   71.07 -0.1979 -0.0370  0.1609  1109.3354  0.101606 -473.855400 -473.847958 -473.847014 -473.887079  29.201 -1469.988151 -1477.761105 -1485.465033 -1373.219360
29170    gdb_29171             OC1=COC(=N)C(O)=N1       3.09837    1.492700    1.007380   2.1783   67.59 -0.2049 -0.0570  0.1480  1068.0156  0.089788 -489.909476 -489.902065 -489.901121 -489.941393  28.354 -1355.317156 -1362.220383 -1369.331315 -1265.075087
29171    gdb_29172               CC1=CNC(=N)N1C=O       2.27169    1.828500    1.019640   6.3405   76.08 -0.1931 -0.0134  0.1797  1111.8838  0.124320 -434.112265 -434.103583 -434.102639 -434.145836  31.480 -1606.631373 -1615.403321 -1624.293241 -1497.574701
29172    gdb_29173             Cc1c[nH]c(=O)n1C=O       2.29044    1.832510    1.024520   6.5065   70.38 -0.2138 -0.0251  0.1887  1091.2065  0.112804 -454.023851 -454.015613 -454.014669 -454.056693  30.034 -1563.421731 -1571.583740 -1579.880664 -1460.645169
29173    gdb_29174               CC1=COC(=N)N1C=O       2.27322    1.850350    1.026580   5.6491   71.46 -0.2176 -0.0245  0.1931  1091.7768  0.112382 -453.987358 -453.979305 -453.978361 -454.020081  29.601 -1540.522045 -1548.800144 -1557.097068 -1437.670810
29174    gdb_29175                Cc1coc(=O)n1C=O       2.30672    1.849570    1.033120   6.5088   65.93 -0.2387 -0.0384  0.2003  1070.6906  0.100448 -473.894451 -473.886567 -473.885623 -473.927063  28.467 -1494.493005 -1501.988600 -1509.692528 -1398.309680
29175    gdb_29176               NC1=CNC(=N)N1C=O       2.28940    1.857360    1.029340   6.9503   72.17 -0.1869 -0.0105  0.1764  1079.3491  0.113486 -450.155085 -450.146672 -450.145728 -450.188001  31.172 -1484.897137 -1492.948705 -1501.245629 -1381.806821
29176    gdb_29177         c1c(n(c(=O)[nH]1)C=O)N       2.30773    1.861090    1.034230   7.3657   66.57 -0.2032 -0.0205  0.1827  1058.8520  0.101602 -470.067247 -470.058969 -470.058025 -470.100157  30.019 -1442.048940 -1449.296669 -1457.000597 -1345.692423
29177    gdb_29178               NC1=COC(=N)N1C=O       2.29363    1.880560    1.037280   6.4350   67.80 -0.2085 -0.0209  0.1875  1058.5985  0.101371 -470.030844 -470.022874 -470.021930 -470.063456  29.443 -1419.205730 -1426.646732 -1434.350660 -1322.662215
29178    gdb_29179            c1c(n(c(=O)o1)C=O)N       2.32606    1.879950    1.043430   7.2772   62.33 -0.2267 -0.0346  0.1921  1037.8717  0.089404 -489.938109 -489.930294 -489.929350 -489.970628  28.313 -1373.284621 -1379.934334 -1387.045266 -1283.420312
29179    gdb_29180               OC1=CNC(=N)N1C=O       2.42950    1.817420    1.040770   5.8698   67.76 -0.1908 -0.0158  0.1750  1051.1665  0.101101 -470.036627 -470.028452 -470.027508 -470.069325  30.234 -1422.834614 -1430.146977 -1437.850905 -1326.345066
29180    gdb_29181         c1c(n(c(=O)[nH]1)C=O)O       2.31701    1.883050    1.038810   7.4197   62.35 -0.2058 -0.0218  0.1840  1035.2250  0.088616 -489.943427 -489.935099 -489.934155 -489.976588  29.454 -1376.621714 -1382.949515 -1390.060447 -1287.160266
29181    gdb_29182               CC1=CC(=N)OC=C1N       3.04306    1.379680    0.956620   4.5285   82.87 -0.1898 -0.0356  0.1542  1193.6631  0.136919 -418.041191 -418.032825 -418.031881 -418.073833  32.218 -1710.635970 -1720.495391 -1729.978307 -1594.618968
29182    gdb_29183               CC1=CC(=N)OC=C1O       3.08105    1.382880    0.960100   3.8890   78.56 -0.1978 -0.0397  0.1581  1169.7216  0.124207 -437.919333 -437.911113 -437.910169 -437.951925  31.341 -1646.439916 -1655.502401 -1664.392321 -1537.129104
29183    gdb_29184              Cc1cc(=O)[nH]cc1N       3.05685    1.353130    0.945000   5.2410   81.06 -0.1885 -0.0281  0.1604  1197.4375  0.137884 -418.081087 -418.072806 -418.071862 -418.113558  32.043 -1735.671069 -1745.583828 -1755.066744 -1619.546763
29184    gdb_29185              Cc1cc(=O)[nH]cc1O       3.09067    1.356670    0.948290   4.7868   76.64 -0.1976 -0.0323  0.1654  1173.5275  0.125101 -437.959437 -437.951257 -437.950313 -437.991918  31.240 -1671.605537 -1680.693123 -1689.583043 -1562.225071
29185    gdb_29186                 Cc1cc(=O)occ1N       3.06951    1.376000    0.957430   5.8283   76.79 -0.2078 -0.0478  0.1600  1171.5985  0.124750 -437.946058 -437.937867 -437.936923 -437.978577  31.185 -1663.210094 -1672.290777 -1681.180697 -1553.853474
29186    gdb_29187                 Cc1cc(=O)occ1O       3.10757    1.379190    0.960870   4.9549   72.60 -0.2179 -0.0521  0.1658  1147.7516  0.112037 -457.824098 -457.816051 -457.815106 -457.856578  30.301 -1598.950035 -1607.232527 -1615.528823 -1496.306506
29187    gdb_29188       CC1=CNC(=[NH2+])C=C1[O-]       3.19343    1.328700    0.945360   6.5951   80.59 -0.2060 -0.0003  0.2056  1205.6637  0.137709 -418.076794 -418.068293 -418.067348 -418.109550  32.472 -1732.977173 -1742.751880 -1752.234169 -1617.031707
29188    gdb_29189              Cc1cc(=O)[nH]cc1C       2.99733    1.343470    0.938410   4.5043   84.00 -0.2063 -0.0289  0.1774  1231.2788  0.148916 -402.036506 -402.028110 -402.027166 -402.069209  32.137 -1856.300261 -1867.030038 -1877.105950 -1733.944164
29189    gdb_29190              Cc1c[nH]c(=O)cc1N       3.09691    1.353330    0.947950   5.2816   81.13 -0.1978 -0.0141  0.1837  1195.6563  0.138197 -418.091852 -418.083674 -418.082730 -418.124127  32.082 -1742.426203 -1752.403596 -1761.886512 -1626.178906
29190    gdb_29191              Cc1c[nH]c(=O)cc1O       3.14318    1.353340    0.951560   3.4930   76.53 -0.2079 -0.0226  0.1853  1173.8138  0.125814 -437.970298 -437.962343 -437.961399 -438.002591  30.620 -1678.420913 -1687.649687 -1696.539607 -1568.922475
29191    gdb_29192              Cc1c[nH]c(=O)nc1C       3.02881    1.405540    0.971550   5.9545   79.54 -0.2261 -0.0469  0.1792  1184.4928  0.136936 -418.090355 -418.082030 -418.081086 -418.123213  31.220 -1741.486822 -1751.371971 -1760.854887 -1625.605363
29192    gdb_29193              Cc1c[nH]c(=O)nc1N       3.13834    1.418970    0.983440   6.3964   76.54 -0.2189 -0.0260  0.1929  1147.7927  0.126435 -434.155805 -434.147652 -434.146708 -434.188237  31.146 -1633.953115 -1643.057015 -1651.946935 -1524.181710
29193    gdb_29194              Cc1c[nH]c(=O)nc1O       3.18369    1.421200    0.988560   4.7996   71.96 -0.2298 -0.0386  0.1912  1125.8851  0.114563 -454.037630 -454.029896 -454.028951 -454.069942  29.122 -1572.068177 -1580.546451 -1588.842748 -1468.959036
29194    gdb_29195               CC1=COC(=N)C=C1C       2.97899    1.369600    0.949240   3.8831   86.01 -0.2039 -0.0371  0.1668  1227.8970  0.147886 -401.996761 -401.988265 -401.987321 -402.029636  32.391 -1831.359916 -1842.026942 -1852.102854 -1709.111750
29195    gdb_29196               CC1=COC(=N)C=C1N       3.08463    1.377310    0.958500   5.0143   83.25 -0.1900 -0.0223  0.1677  1192.7980  0.137146 -418.051491 -418.043206 -418.042262 -418.083953  32.337 -1717.099312 -1727.009562 -1736.492478 -1600.969359
29196    gdb_29197               CC1=COC(=N)C=C1O       3.13000    1.378110    0.962500   3.1073   78.39 -0.2024 -0.0306  0.1718  1170.5315  0.124826 -437.929481 -437.921445 -437.920501 -437.961904  30.849 -1652.807878 -1661.985824 -1670.875744 -1543.391016
29197    gdb_29198               CC1=COC(=N)N=C1C       3.00631    1.429930    0.980770   5.1918   81.46 -0.2237 -0.0557  0.1680  1182.8736  0.135775 -418.049124 -418.040678 -418.039733 -418.082326  31.539 -1715.613999 -1725.423219 -1734.905508 -1599.948402
29198    gdb_29199               CC1=COC(=N)N=C1N       3.11983    1.441460    0.992280   6.1009   78.39 -0.2114 -0.0337  0.1777  1146.7154  0.125252 -434.114883 -434.106575 -434.105631 -434.147631  31.504 -1608.274192 -1617.280828 -1626.170748 -1498.701080
29199    gdb_29200               CC1=COC(=N)N=C1O       3.16442    1.444450    0.997860   4.1458   73.65 -0.2258 -0.0469  0.1789  1124.4451  0.113437 -453.995757 -453.987920 -453.986975 -454.028300  29.415 -1545.792493 -1554.206134 -1562.502430 -1442.828306
29200    gdb_29201                 Cc1cc(=O)occ1C       3.00411    1.366080    0.950080   5.2728   79.73 -0.2267 -0.0490  0.1777  1205.7494  0.135730 -421.901500 -421.893170 -421.892226 -421.934265  31.373 -1783.853720 -1793.736359 -1803.219275 -1668.274092
29201    gdb_29202                 Cc1coc(=O)cc1N       3.10791    1.375630    0.959700   6.5855   76.99 -0.2136 -0.0305  0.1831  1170.0946  0.124966 -437.958845 -437.950693 -437.949748 -437.991207  31.420 -1671.234052 -1680.339208 -1689.228500 -1561.778912
29202    gdb_29203                 Cc1coc(=O)nc1C       3.03210    1.428120    0.982640   6.1877   75.26 -0.2499 -0.0672  0.1827  1160.6660  0.123574 -437.954939 -437.946627 -437.945683 -437.988033  30.580 -1668.783002 -1677.787756 -1686.677676 -1559.787199
29203    gdb_29204                 Cc1coc(=O)nc1N       3.14235    1.441380    0.994270   7.3682   72.23 -0.2402 -0.0407  0.1994  1124.2417  0.112778 -454.023433 -454.014966 -454.014022 -454.056893  30.696 -1563.159432 -1571.177742 -1579.474666 -1460.770671
29204    gdb_29205                 Cc1coc(=O)nc1O       3.18816    1.443720    0.999860   5.0912   67.77 -0.2537 -0.0572  0.1965  1102.3901  0.101324 -473.902493 -473.894821 -473.893877 -473.934903  28.366 -1499.539432 -1507.168059 -1514.871987 -1403.229351
29205    gdb_29206               CC1=NC(=N)OC=C1N       3.06628    1.442030    0.988670   5.8639   78.57 -0.2062 -0.0543  0.1519  1148.8266  0.124689 -434.092839 -434.084499 -434.083554 -434.125847  31.414 -1594.441383 -1603.427940 -1612.317232 -1485.031424
29206    gdb_29207            Cc1c(c[nH]c(=O)n1)N       3.08449    1.417280    0.978590   6.6831   76.92 -0.2038 -0.0461  0.1577  1150.8467  0.125804 -434.134280 -434.126052 -434.125108 -434.166923  31.184 -1620.445984 -1629.502821 -1638.392741 -1510.806984
29207    gdb_29208            Cc1c(c[nH]c(=O)n1)O       3.11384    1.421640    0.981910   6.4943   72.62 -0.2146 -0.0507  0.1639  1127.3811  0.112946 -454.011518 -454.003364 -454.002420 -454.044228  30.395 -1555.682662 -1563.897383 -1572.194307 -1452.823270
29208    gdb_29209               Cc1c(coc(=O)n1)N       3.09397    1.440180    0.990550   6.8366   72.58 -0.2247 -0.0659  0.1588  1126.6415  0.112516 -453.998797 -453.990620 -453.989676 -454.031647  30.423 -1547.700120 -1555.900408 -1564.197332 -1444.928579
29209    gdb_29210               NC1=CC(=N)OC=C1O       3.19927    1.390540    0.969750   5.0305   75.59 -0.1862 -0.0222  0.1640  1134.1876  0.113367 -453.974110 -453.966022 -453.965078 -454.006357  31.486 -1532.208806 -1540.464942 -1548.761865 -1429.058876
29210    gdb_29211            c1c(c(c[nH]c1=O)O)N       3.20184    1.365890    0.957950   5.5043   73.54 -0.1915 -0.0154  0.1762  1137.7194  0.114223 -454.014578 -454.006512 -454.005568 -454.046748  31.395 -1557.602840 -1565.872781 -1574.169705 -1454.404592
29211    gdb_29212               c1c(c(coc1=O)O)N       3.22581    1.388180    0.970810   6.3352   69.59 -0.2087 -0.0309  0.1778  1111.6580  0.101126 -473.881615 -473.873624 -473.872680 -473.913813  30.564 -1486.438299 -1493.866751 -1501.570679 -1389.995186
29212    gdb_29213        NC1=C[N-]C(=N)[NH+]=C1N       3.15740    1.424760    0.987490   5.4740   79.64 -0.1867 -0.0231  0.1636  1139.2957  0.127815 -430.288993 -430.280893 -430.279949 -430.321340  31.468 -1556.654674 -1565.791205 -1574.681125 -1446.469741
29213    gdb_29214            c1c(c(c[nH]c1=O)N)N       3.18213    1.358830    0.955780   5.6089   77.69 -0.1903 -0.0135  0.1767  1161.2170  0.127586 -434.137776 -434.129840 -434.128896 -434.169823  31.401 -1622.639755 -1631.879825 -1640.769745 -1512.626760
29214    gdb_29215            c1c(c(c[nH]c1=O)N)O       3.20205    1.363990    0.957630   4.3006   73.47 -0.1865 -0.0215  0.1650  1140.2726  0.114690 -454.013579 -454.005683 -454.004739 -454.045679  30.727 -1556.975958 -1565.352576 -1573.649500 -1453.733785
29215    gdb_29216          c1c(c(nc(=O)[nH]1)N)N       3.21486    1.425690    0.991600   6.8978   73.23 -0.2077 -0.0261  0.1815  1114.0088  0.115869 -450.200591 -450.192741 -450.191797 -450.232735  30.392 -1513.452562 -1521.857417 -1530.154341 -1409.877809
29216    gdb_29217          c1c(c(nc(=O)[nH]1)O)N       3.24145    1.433570    0.995150   5.4294   69.21 -0.2022 -0.0374  0.1648  1092.3825  0.103420 -470.080461 -470.072803 -470.071859 -470.112556  29.228 -1450.340844 -1457.977628 -1465.681556 -1353.472907
29217    gdb_29218               NC1=COC(=N)C=C1N       3.17549    1.383350    0.967220   5.1921   79.73 -0.1852 -0.0210  0.1643  1157.7810  0.126641 -434.097432 -434.089428 -434.088484 -434.129611  31.579 -1597.323532 -1606.520931 -1615.410851 -1487.393368
29218    gdb_29219               NC1=COC(=N)C=C1O       3.19685    1.389680    0.969750   3.9435   75.10 -0.1866 -0.0281  0.1585  1136.2274  0.113737 -453.972706 -453.964753 -453.963809 -454.004918  30.896 -1531.327783 -1539.668633 -1547.965557 -1428.155891
29219    gdb_29220               NC1=COC(=N)N=C1N       3.20035    1.448840    1.002290   6.4337   74.96 -0.2057 -0.0333  0.1724  1111.9096  0.114811 -450.159677 -450.151742 -450.150798 -450.192033  30.631 -1487.778658 -1496.130176 -1504.427100 -1384.336937
29220    gdb_29221               NC1=COC(=N)N=C1O       3.23093    1.457900    1.005930   4.8734   70.65 -0.2044 -0.0444  0.1599  1090.0247  0.102373 -470.038308 -470.030588 -470.029644 -470.070590  29.419 -1423.889457 -1431.487336 -1439.191264 -1327.138864
29221    gdb_29222               c1c(c(coc1=O)N)N       3.19775    1.380880    0.968150   6.5434   73.58 -0.2081 -0.0301  0.1781  1135.6084  0.114466 -454.004760 -453.996903 -453.995959 -454.036859  30.579 -1551.441956 -1559.843047 -1568.139971 -1448.199156
29222    gdb_29223               c1c(c(coc1=O)N)O       3.22122    1.387260    0.970780   5.3826   69.33 -0.2047 -0.0394  0.1653  1114.1139  0.101676 -473.878746 -473.871007 -473.870062 -473.910800  29.753 -1484.637976 -1492.224560 -1499.927860 -1388.104501
29223    gdb_29224             c1c(c(nc(=O)o1)N)N       3.22332    1.447530    1.003500   7.4553   68.89 -0.2304 -0.0417  0.1887  1090.2564  0.102621 -470.067812 -470.059993 -470.059049 -470.100091  29.676 -1442.403483 -1449.939238 -1457.643166 -1345.651007
29224    gdb_29225             c1c(c(nc(=O)o1)O)N       3.25661    1.457250    1.008000   5.9028   64.96 -0.2221 -0.0551  0.1671  1067.8912  0.090283 -489.945079 -489.937548 -489.936604 -489.977186  28.339 -1377.658359 -1384.486284 -1391.597216 -1287.535516
29225    gdb_29226       NC1=NC(=[NH2+])[N-]C=C1O       3.23371    1.432770    0.993990   1.5807   73.71 -0.1917 -0.0040  0.1877  1114.0035  0.115034 -450.200177 -450.192101 -450.191157 -450.232200  31.561 -1513.192773 -1521.455811 -1529.752735 -1409.542091
29226    gdb_29227               NC1=NC(=N)OC=C1O       3.23045    1.456370    1.003820   6.3151   70.92 -0.2050 -0.0328  0.1722  1088.6610  0.101016 -470.036584 -470.028126 -470.027182 -470.070162  30.810 -1422.807632 -1429.942409 -1437.646337 -1326.870291
29227    gdb_29228          c1c(c(nc(=O)[nH]1)N)O       3.23928    1.433540    0.993840   6.8157   69.19 -0.2073 -0.0261  0.1812  1090.3204  0.102184 -470.077403 -470.069171 -470.068227 -470.110057  30.617 -1448.421921 -1455.698516 -1463.402444 -1351.904762
29228    gdb_29229             c1c(c(nc(=O)o1)N)O       3.25410    1.456180    1.006000   7.2603   65.10 -0.2299 -0.0425  0.1874  1066.2496  0.089272 -489.944398 -489.936386 -489.935441 -489.976930  29.570 -1377.231025 -1383.757119 -1390.867423 -1287.374874
29229    gdb_29230               OC1=CNC(=N)N=C1O       3.22926    1.443080    0.997380   2.6522   70.24 -0.1915 -0.0369  0.1546  1090.4395  0.103028 -470.054091 -470.046460 -470.045515 -470.086095  29.390 -1433.793432 -1441.447159 -1449.150459 -1336.868391
29230    gdb_29231            c1c(c(c[nH]c1=O)O)O       3.18628    1.372340    0.959210   3.6504   69.05 -0.1997 -0.0258  0.1739  1119.0598  0.101965 -473.886481 -473.878796 -473.877852 -473.918414  29.733 -1489.491758 -1497.112227 -1504.816155 -1392.882355
29231    gdb_29232          c1c(c(nc(=O)[nH]1)O)O       3.26038    1.439450    0.998580   3.8480   64.57 -0.2165 -0.0445  0.1720  1068.9070  0.090941 -489.958627 -489.951273 -489.950329 -489.990390  28.115 -1386.159851 -1393.098845 -1400.209777 -1295.821145
29232    gdb_29233               OC1=COC(=N)C=C1O       3.17991    1.398230    0.971190   2.9120   70.79 -0.1978 -0.0330  0.1649  1115.3065  0.101088 -473.845638 -473.837923 -473.836978 -473.877684  29.805 -1463.862408 -1471.464052 -1479.167352 -1367.323913
29233    gdb_29234               OC1=COC(=N)N=C1O       3.21060    1.466980    1.006910   4.4172   66.40 -0.2182 -0.0496  0.1685  1069.6530  0.089681 -489.910561 -489.903060 -489.902116 -489.942704  28.360 -1355.998003 -1362.844754 -1369.955686 -1265.897751
29234    gdb_29235               CC1=CNC(=N)NC1=O       3.19189    1.398030    0.978040   2.5652   77.00 -0.2188 -0.0282  0.1906  1155.4078  0.126681 -434.148989 -434.140871 -434.139927 -434.181708  30.573 -1629.676014 -1638.801877 -1647.691797 -1520.084704
29235    gdb_29236               CC1=CNC(=N)OC1=O       3.21672    1.434480    0.998160   4.3447   73.52 -0.2312 -0.0449  0.1863  1124.9638  0.113542 -454.019088 -454.011054 -454.010110 -454.051924  29.660 -1560.432905 -1568.722927 -1577.019851 -1457.652579
29236    gdb_29237               CC1=CNC(=O)NC1=N       3.18458    1.396520    0.976600   2.2625   76.50 -0.2232 -0.0224  0.2008  1152.0527  0.126926 -434.152933 -434.144940 -434.143996 -434.185425  30.363 -1632.150909 -1641.355211 -1650.245131 -1522.417155
29237    gdb_29238          Cc1c[nH]c(=O)[nH]c1=O       3.20844    1.400100    0.980600   4.0270   70.99 -0.2402 -0.0354  0.2048  1132.0629  0.114793 -454.057874 -454.050014 -454.049070 -454.090379  29.250 -1584.771469 -1593.170677 -1601.467601 -1481.783437
29238    gdb_29239               CC1=CNC(=O)OC1=N       3.20913    1.431600    0.996010   4.1204   72.95 -0.2350 -0.0378  0.1972  1122.4961  0.113779 -454.022648 -454.014728 -454.013784 -454.055268  29.449 -1562.666837 -1571.028395 -1579.325319 -1459.750969
29239    gdb_29240               CC1=COC(=N)NC1=N       3.18613    1.420720    0.988540   1.4239   77.46 -0.2384 -0.0280  0.2105  1148.1488  0.126043 -434.112942 -434.104888 -434.103944 -434.145674  30.390 -1607.056197 -1616.222221 -1625.112141 -1497.473045
29240    gdb_29241               CC1=COC(=N)NC1=O       3.20636    1.425040    0.992580   3.1857   71.97 -0.2460 -0.0418  0.2042  1128.1326  0.113794 -454.016545 -454.008602 -454.007658 -454.049280  29.380 -1558.837150 -1567.184275 -1575.481199 -1455.993445
29241    gdb_29242               CC1=COC(=N)OC1=O       3.23345    1.458040    1.011160   3.0675   68.13 -0.2614 -0.0595  0.2019  1099.7990  0.100587 -473.881436 -473.873547 -473.872602 -473.914462  28.473 -1486.325975 -1493.818432 -1501.521733 -1390.402439
29242    gdb_29243               CC1=COC(=O)NC1=N       3.20517    1.418600    0.989330   1.8286   71.71 -0.2503 -0.0356  0.2147  1126.9332  0.114114 -454.019094 -454.011288 -454.010344 -454.051559  29.145 -1560.436670 -1568.869764 -1577.166688 -1457.423538
29243    gdb_29244             Cc1coc(=O)[nH]c1=O       3.22663    1.422190    0.993130   2.8072   66.35 -0.2684 -0.0503  0.2181  1107.3251  0.101846 -473.922508 -473.914798 -473.913854 -473.955015  28.158 -1512.099025 -1519.703806 -1527.407734 -1415.849812
29244    gdb_29245               CC1=COC(=O)OC1=N       3.22714    1.454830    1.008990   3.2922   68.03 -0.2630 -0.0507  0.2123  1097.9634  0.100838 -473.887448 -473.879686 -473.878742 -473.920097  28.293 -1490.098559 -1497.670710 -1505.374638 -1393.938452
29245    gdb_29246               NC1=CNC(=N)NC1=O       3.26802    1.411650    0.987300   2.4352   74.47 -0.1922 -0.0270  0.1652  1118.8504  0.115824 -450.194308 -450.186395 -450.185451 -450.226590  30.440 -1509.509923 -1517.875245 -1526.172169 -1406.021766
29246    gdb_29247               NC1=CNC(=N)OC1=O       3.28630    1.451150    1.008180   4.2468   71.06 -0.2034 -0.0434  0.1599  1088.2665  0.102525 -470.063311 -470.055398 -470.054454 -470.095893  29.615 -1439.579065 -1447.055834 -1454.759762 -1343.016725
29247    gdb_29248               NC1=CNC(=O)NC1=N       3.26393    1.410080    0.985950   2.4747   73.97 -0.1946 -0.0182  0.1763  1115.2549  0.116089 -450.200187 -450.192412 -450.191468 -450.232251  30.248 -1513.199048 -1521.650967 -1529.947891 -1409.574094
29248    gdb_29249      c1c(c(=O)[nH]c(=O)[nH]1)N       3.28820    1.415200    0.990630   4.0603   68.59 -0.2063 -0.0321  0.1741  1094.7048  0.104031 -470.104416 -470.096826 -470.095882 -470.136367  29.078 -1465.372822 -1473.052277 -1480.756205 -1368.414524
29249    gdb_29250               NC1=CNC(=O)OC1=N       3.28523    1.447440    1.006080   4.2918   70.48 -0.2050 -0.0329  0.1721  1085.4794  0.102923 -470.069108 -470.061397 -470.060453 -470.101296  29.364 -1443.216734 -1450.820261 -1458.524189 -1346.407156
29250    gdb_29251               NC1=COC(=N)NC1=N       3.27319    1.434550    0.998730   1.8039   74.63 -0.2048 -0.0237  0.1811  1111.0340  0.115230 -450.159802 -450.151987 -450.151043 -450.192080  30.232 -1487.857097 -1496.283915 -1504.580839 -1384.366430
29251    gdb_29252               NC1=COC(=N)NC1=O       3.29514    1.440410    1.003520   3.2276   69.29 -0.2142 -0.0379  0.1764  1090.3944  0.103066 -470.062888 -470.055237 -470.054293 -470.095046  29.165 -1439.313628 -1446.954805 -1454.658733 -1342.485224
29252    gdb_29253               NC1=COC(=N)OC1=O       3.31436    1.475630    1.022620   3.4978   65.53 -0.2264 -0.0560  0.1704  1062.2409  0.089678 -489.926125 -489.918445 -489.917501 -489.958728  28.371 -1365.764553 -1372.498980 -1379.609912 -1275.952955
29253    gdb_29254               NC1=COC(=O)NC1=N       3.29481    1.432250    0.999490   2.7627   69.06 -0.2152 -0.0313  0.1840  1089.7857  0.103310 -470.066177 -470.058622 -470.057678 -470.098171  28.988 -1441.377505 -1449.078923 -1456.782851 -1344.446190
29254    gdb_29255         c1c(c(=O)[nH]c(=O)o1)N       3.31750    1.437580    1.004100   3.3628   63.85 -0.2266 -0.0464  0.1802  1069.4949  0.091101 -489.968981 -489.961565 -489.960621 -490.000904  27.964 -1392.657079 -1399.557168 -1406.668100 -1302.418775
29255    gdb_29256               NC1=COC(=O)OC1=N       3.31365    1.471100    1.020110   3.9530   65.42 -0.2266 -0.0453  0.1813  1060.4422  0.090018 -489.933791 -489.926268 -489.925323 -489.965969  28.168 -1370.575037 -1377.407983 -1384.518287 -1280.496748
29256    gdb_29257               OC1=CNC(=N)OC1=O       3.32247    1.459820    1.014200   2.8054   66.38 -0.2175 -0.0510  0.1664  1062.2911  0.090343 -489.942691 -489.935244 -489.934300 -489.974775  28.141 -1376.159867 -1383.040504 -1390.151436 -1286.022592
29257    gdb_29258               OC1=CNC(=O)NC1=N       3.21553    1.417450    0.983790   3.3142   69.41 -0.2116 -0.0219  0.1898  1097.7323  0.103146 -470.067598 -470.059901 -470.058957 -470.099745  29.393 -1442.269196 -1449.881507 -1457.585435 -1345.433889
29258    gdb_29259               OC1=CNC(=O)OC1=N       3.33568    1.453200    1.012220   2.3813   65.90 -0.2217 -0.0411  0.1806  1059.6061  0.090769 -489.949603 -489.942321 -489.941377 -489.981427  27.748 -1380.497210 -1387.481385 -1394.592317 -1290.196782
29259    gdb_29260               OC1=COC(=N)NC1=N       3.22147    1.442960    0.996570   2.3931   70.32 -0.2249 -0.0276  0.1973  1093.5723  0.102355 -470.027276 -470.019584 -470.018639 -470.059602  29.268 -1416.966778 -1424.582227 -1432.285527 -1320.243795
29260    gdb_29261               OC1=COC(=N)OC1=O       3.26802    1.482700    1.019950   3.7341   61.09 -0.2470 -0.0607  0.1864  1045.1265  0.076898 -509.794969 -509.787456 -509.786512 -509.827554  27.364 -1295.733921 -1301.684589 -1308.202525 -1212.648592
29261    gdb_29262               OC1=COC(=O)NC1=N       3.24227    1.440790    0.997520   1.8868   64.81 -0.2370 -0.0355  0.2015  1072.2749  0.090482 -489.933690 -489.926271 -489.925327 -489.965711  27.972 -1370.511659 -1377.409865 -1384.520797 -1280.334851
29262    gdb_29263               OC1=COC(=O)OC1=N       3.26325    1.479000    1.017730   3.7316   61.23 -0.2491 -0.0503  0.1988  1043.2248  0.077172 -509.801467 -509.794087 -509.793143 -509.833695  27.122 -1299.811475 -1305.845601 -1312.363537 -1216.502125
29263    gdb_29264             Cc1cc([nH]c1)C2CC2       5.26813    0.908320    0.829810   1.6789   89.21 -0.1844  0.0484  0.2328  1451.4911  0.171962 -366.043791 -366.034922 -366.033977 -366.077765  33.576 -1997.204897 -2009.415595 -2020.676871 -1862.531426
29264    gdb_29265              CC1=CNC(=C1)C1CN1       4.27248    0.977970    0.845300   1.1469   84.83 -0.1974  0.0354  0.2329  1394.5789  0.161138 -382.084727 -382.076037 -382.075093 -382.118953  32.305 -1874.288434 -1885.722276 -1896.391184 -1746.150469
29265    gdb_29266              CC1=CNC(=C1)C1CO1       5.51168    0.926100    0.840760   1.0526   81.82 -0.1967  0.0320  0.2287  1387.1504  0.148348 -401.968443 -401.959983 -401.959038 -402.001944  31.420 -1813.590116 -1824.279732 -1834.355017 -1691.734771
29266    gdb_29267             Cc1cc([nH]c1)N2CC2       4.41755    1.019240    0.874540   1.6240   85.12 -0.1779  0.0548  0.2326  1358.7796  0.160241 -382.078073 -382.069388 -382.068444 -382.111877  32.597 -1870.112989 -1881.549968 -1892.218877 -1741.710215
29267    gdb_29268             Cc1c[nH]c(n1)C2CC2       3.86472    1.068570    0.901170   3.0068   84.53 -0.1991  0.0406  0.2397  1338.4114  0.160817 -382.111226 -382.102654 -382.101709 -382.145138  32.090 -1890.916795 -1902.424683 -1913.092963 -1762.581792
29268    gdb_29269              CC1=CNC(=N1)C1CN1       3.89624    1.087150    0.909790   3.3275   80.93 -0.2060  0.0267  0.2327  1300.8438  0.149915 -398.152245 -398.143886 -398.142942 -398.185826  30.927 -1768.052416 -1778.804782 -1788.880694 -1645.887081
29269    gdb_29270              CC1=CNC(=N1)C1CO1       5.40985    0.972040    0.875100   2.1934   77.03 -0.2121  0.0204  0.2326  1328.1829  0.136894 -418.031881 -418.023650 -418.022706 -418.065184  30.188 -1704.793861 -1714.737996 -1724.220912 -1589.191643
29270    gdb_29271             Cc1c[nH]c(n1)N2CC2       4.00855    1.116110    0.941760   1.7045   80.53 -0.2046  0.0401  0.2446  1274.0472  0.149110 -398.146885 -398.138493 -398.137549 -398.181286  31.011 -1764.688967 -1775.420626 -1785.496538 -1643.038190
29271    gdb_29272                Cc1cc(oc1)C2CC2       5.46233    0.932090    0.854180   0.5436   85.34 -0.1994  0.0264  0.2258  1406.9537  0.159790 -385.916572 -385.908094 -385.907150 -385.950113  31.925 -1929.644768 -1941.212269 -1951.881177 -1801.437149
29272    gdb_29273              CC1=COC(=C1)C1CN1       5.59393    0.938320    0.857400   1.9056   81.76 -0.2069  0.0131  0.2199  1374.7358  0.148757 -401.956415 -401.948105 -401.947161 -401.989830  30.850 -1806.042438 -1816.826180 -1826.902092 -1684.133127
29273    gdb_29274              CC1=COC(=C1)C1CO1       5.68265    0.932180    0.849680   2.2031   78.04 -0.2168  0.0057  0.2225  1365.5006  0.135805 -421.835479 -421.827255 -421.826311 -421.868887  30.100 -1742.424948 -1752.374103 -1761.857019 -1627.248809
29274    gdb_29275                Cc1cc(oc1)N2CC2       5.55953    0.974670    0.891470   0.7247   81.68 -0.2052  0.0234  0.2286  1341.1986  0.147843 -401.948973 -401.940656 -401.939711 -401.982546  31.002 -1801.372516 -1812.151866 -1822.227150 -1679.562351
29275    gdb_29276                Cc1coc(n1)C2CC2       5.39680    0.974370    0.887620   1.1740   80.68 -0.2193  0.0128  0.2320  1350.0166  0.148440 -401.982448 -401.974192 -401.973248 -402.015787  30.712 -1822.378380 -1833.196007 -1843.271919 -1700.421378
29276    gdb_29277              CC1=COC(=N1)C1CN1       5.52974    0.981100    0.891130   2.3197   77.20 -0.2253 -0.0011  0.2243  1318.3404  0.137300 -418.020799 -418.012705 -418.011761 -418.054002  29.682 -1697.839806 -1707.869910 -1717.352826 -1582.174837
29277    gdb_29278              CC1=COC(=N1)C1CO1       5.63703    0.974740    0.884180   2.0140   73.42 -0.2345 -0.0086  0.2259  1308.2291  0.124337 -437.899136 -437.891114 -437.890169 -437.932396  28.935 -1633.766117 -1642.952849 -1651.842141 -1524.874480
29278    gdb_29279                Cc1coc(n1)N2CC2       4.46824    1.099370    0.930270   1.4044   76.90 -0.2105  0.0209  0.2313  1266.2035  0.136719 -418.016873 -418.008763 -418.007819 -418.050196  29.725 -1695.376206 -1705.396270 -1714.879186 -1579.786538
29279    gdb_29280             c1c(c[nH]c1C2CC2)N       5.32880    0.914310    0.832990   1.7153   85.46 -0.1670  0.0505  0.2175  1409.7950  0.161004 -382.087100 -382.078334 -382.077390 -382.120709  33.616 -1875.777513 -1887.163664 -1897.832572 -1747.252375
29280    gdb_29281              NC1=CNC(=C1)C1CN1       4.30408    0.986960    0.850720   2.1022   81.42 -0.1770  0.0370  0.2141  1353.1587  0.150152 -398.128186 -398.119606 -398.118662 -398.162193  32.354 -1752.955177 -1763.568864 -1773.644776 -1631.057161
29281    gdb_29282              NC1=CNC(=C1)C1CO1       5.58055    0.932350    0.844070   0.4156   78.33 -0.1761  0.0332  0.2093  1345.6402  0.137455 -418.011900 -418.003605 -418.002661 -418.044935  31.391 -1692.255604 -1702.159578 -1711.642494 -1576.485213
29282    gdb_29283             c1c(c[nH]c1N2CC2)N       4.48131    1.027710    0.878630   0.8556   81.41 -0.1627  0.0574  0.2201  1318.6132  0.149274 -398.121379 -398.112772 -398.111828 -398.154886  32.649 -1748.683723 -1759.280467 -1769.356379 -1626.471953
29283    gdb_29284           c1c(nc([nH]1)C2CC2)N       3.91482    1.080950    0.908680   2.7059   81.27 -0.1750  0.0416  0.2166  1297.0640  0.150048 -398.158443 -398.150065 -398.149121 -398.191825  32.006 -1771.941716 -1782.682160 -1792.758072 -1649.651508
29284    gdb_29285              NC1=CNC(=N1)C1CN1       3.95230    1.099160    0.917190   2.8547   77.79 -0.1833  0.0278  0.2111  1260.1439  0.139147 -414.199524 -414.191366 -414.190422 -414.232610  30.842 -1649.116242 -1659.105558 -1668.588474 -1533.017665
29285    gdb_29286              NC1=CNC(=N1)C1CO1       5.46555    0.981200    0.880000   2.5667   73.77 -0.1844  0.0216  0.2060  1286.1750  0.126131 -434.079079 -434.071058 -434.070114 -434.111879  30.075 -1585.806859 -1594.993591 -1603.883511 -1476.266378
29286    gdb_29287                c1c(coc1C2CC2)N       5.51961    0.939430    0.858170   1.4018   81.69 -0.1837  0.0301  0.2137  1364.7353  0.148975 -401.960296 -401.952018 -401.951074 -401.993429  31.802 -1808.477800 -1819.281623 -1829.357535 -1686.391532
29287    gdb_29288              NC1=COC(=C1)C1CN1       5.65402    0.946170    0.861710   2.2410   78.17 -0.1914  0.0165  0.2079  1332.1753  0.137935 -418.000314 -417.992205 -417.991261 -418.033304  30.748 -1684.985284 -1695.005975 -1704.488892 -1569.186656
29288    gdb_29289              NC1=COC(=C1)C1CO1       5.74297    0.939510    0.853420   2.0701   74.52 -0.1966  0.0083  0.2049  1323.4555  0.124968 -437.879274 -437.871249 -437.870304 -437.912268  29.992 -1621.302533 -1630.487383 -1639.376675 -1512.243979
29289    gdb_29290                c1c(coc1N2CC2)N       4.77330    1.035430    0.889330   1.1370   77.80 -0.1769  0.0393  0.2162  1291.6777  0.137158 -417.992942 -417.984798 -417.983854 -418.026011  30.917 -1680.359288 -1690.358016 -1699.840932 -1564.610233
29290    gdb_29291              c1c(nc(o1)C2CC2)N       5.44610    0.985050    0.893750   1.2953   77.23 -0.1933  0.0158  0.2091  1306.7430  0.137681 -418.029620 -418.021573 -418.020629 -418.062546  30.585 -1703.375063 -1713.434660 -1722.917576 -1587.536274
29291    gdb_29292              NC1=COC(=N1)C1CN1       5.58379    0.992120    0.897470   2.1808   73.84 -0.2010  0.0018  0.2028  1274.9784  0.126546 -434.068194 -434.060316 -434.059372 -434.100964  29.562 -1578.976424 -1588.252889 -1597.142809 -1469.417118
29292    gdb_29293              NC1=COC(=N1)C1CO1       5.69125    0.985060    0.889920   1.5578   70.15 -0.2051 -0.0065  0.1986  1265.4324  0.113566 -453.946418 -453.938612 -453.937668 -453.979264  28.810 -1514.831826 -1523.264920 -1531.561844 -1412.057775
29293    gdb_29294              c1c(nc(o1)N2CC2)N       4.53671    1.113230    0.937120   0.3597   73.42 -0.1884  0.0255  0.2139  1224.8011  0.125969 -434.064036 -434.056120 -434.055176 -434.097011  29.606 -1576.367241 -1585.619862 -1594.509782 -1466.936574
29294    gdb_29295             c1c(c[nH]c1C2CC2)O       5.37562    0.913130    0.832160   1.9983   80.87 -0.1764  0.0453  0.2217  1382.0921  0.148458 -401.965035 -401.956480 -401.955536 -401.998486  32.637 -1811.451566 -1822.081568 -1832.157480 -1689.564845
29295    gdb_29296              OC1=CNC(=C1)C1CN1       5.44853    0.918790    0.833450   1.2246   77.49 -0.1856  0.0301  0.2157  1352.1096  0.137360 -418.004506 -417.996104 -417.995160 -418.038056  31.567 -1687.615802 -1697.452633 -1706.935549 -1572.168579
29296    gdb_29297              OC1=CNC(=C1)C1CO1       5.62921    0.931480    0.843320   1.6626   73.74 -0.1869  0.0284  0.2152  1317.9361  0.124853 -437.889571 -437.881453 -437.880509 -437.922493  30.432 -1627.763994 -1636.890484 -1645.780404 -1518.660259
29297    gdb_29298             c1c(c[nH]c1N2CC2)O       4.52636    1.024840    0.877260   2.2100   76.94 -0.1709  0.0522  0.2232  1293.1600  0.136613 -417.999156 -417.990704 -417.989760 -418.032637  31.742 -1684.258629 -1694.064084 -1703.547000 -1568.768107
29298    gdb_29299           c1c(nc([nH]1)C2CC2)O       3.96113    1.079820    0.909280   2.8393   76.91 -0.1877  0.0346  0.2223  1271.6648  0.137860 -418.039377 -418.031379 -418.030435 -418.072427  30.659 -1709.497668 -1719.588013 -1729.070929 -1593.736691
29299    gdb_29300              OC1=CNC(=N1)C1CN1       4.00441    1.096160    0.916900   2.2866   73.47 -0.1961  0.0204  0.2165  1236.0607  0.126882 -434.079997 -434.072194 -434.071250 -434.112815  29.522 -1586.382913 -1595.706441 -1604.596361 -1476.853727
29300    gdb_29301              OC1=CNC(=N1)C1CO1       5.51477    0.982140    0.880980   1.8739   69.33 -0.1987  0.0149  0.2136  1258.0741  0.113939 -453.959846 -453.952205 -453.951261 -453.992313  28.715 -1523.258017 -1531.794650 -1540.091574 -1420.246140
29301    gdb_29302           c1c(nc([nH]1)N2CC2)O       4.10890    1.127850    0.950110   1.7222   72.93 -0.1919  0.0339  0.2258  1208.5685  0.126084 -434.074571 -434.066739 -434.065794 -434.107972  29.619 -1582.978049 -1592.283380 -1601.172672 -1473.814701
29302    gdb_29303                c1c(coc1N2CC2)O       4.84344    1.031580    0.887010   2.7390   73.47 -0.1849  0.0330  0.2179  1267.0695  0.124416 -437.869307 -437.861254 -437.860310 -437.902454  30.035 -1615.048151 -1624.215430 -1633.105350 -1506.085606
29303    gdb_29304              c1c(nc(o1)C2CC2)O       5.49450    0.985200    0.894250   1.4610   72.94 -0.2079  0.0075  0.2154  1279.4856  0.125405 -437.908997 -437.901288 -437.900343 -437.941660  29.246 -1639.953983 -1649.337125 -1658.226418 -1530.687724
29304    gdb_29305              OC1=COC(=N1)C1CN1       5.63630    0.991930    0.897750   1.0502   69.57 -0.2157 -0.0069  0.2088  1248.1610  0.114250 -453.947187 -453.939639 -453.938695 -453.979720  28.213 -1515.314381 -1523.909372 -1532.206296 -1412.343919
29305    gdb_29306              OC1=COC(=N1)C1CO1       5.74757    0.984830    0.890200   1.6235   65.88 -0.2216 -0.0152  0.2064  1238.5804  0.101268 -473.825201 -473.817729 -473.816785 -473.857792  27.465 -1451.038006 -1458.792135 -1466.496063 -1354.841504
29306    gdb_29307              c1c(nc(o1)N2CC2)O       4.61326    1.109430    0.935200   2.1578   69.26 -0.2009  0.0179  0.2187  1201.2371  0.113633 -453.943202 -453.935593 -453.934648 -453.975948  28.334 -1512.813757 -1521.370470 -1529.666767 -1409.976955
29307    gdb_29308              Cc1c(c[nH]c1C#C)N       3.23706    1.269980    0.918490   1.8561   89.01 -0.1789  0.0073  0.1862  1232.6994  0.135439 -380.880787 -380.871357 -380.870412 -380.914513  35.133 -1746.656869 -1755.849248 -1765.331537 -1631.576111
29308    gdb_29309              Cc1c(c[nH]c1C#N)N       3.23089    1.278610    0.922430   5.0800   82.17 -0.2005 -0.0143  0.1862  1203.5521  0.125544 -396.987301 -396.978354 -396.977409 -397.020781  32.672 -1664.891191 -1673.497477 -1682.386770 -1556.033440
29309    gdb_29310              Cc1c(c[nH]c1C#C)O       3.24775    1.271390    0.918940   0.6368   84.42 -0.1883  0.0017  0.1901  1209.6763  0.122845 -400.758413 -400.749151 -400.748207 -400.792111  34.125 -1682.137021 -1690.546269 -1699.436189 -1573.776257
29310    gdb_29311              Cc1c(c[nH]c1C#N)O       3.24168    1.279840    0.922860   3.2840   77.69 -0.2137 -0.0204  0.1933  1180.7861  0.112946 -416.864262 -416.855481 -416.854537 -416.897726  31.643 -1599.954050 -1607.775949 -1616.072873 -1497.823822
29311    gdb_29312                 Cc1c(coc1C#C)N       3.27244    1.284460    0.928880   2.3259   84.68 -0.1947 -0.0108  0.1839  1209.1699  0.123201 -400.747926 -400.738954 -400.738009 -400.781263  33.403 -1675.556334 -1684.147560 -1693.036852 -1566.969039
29312    gdb_29313                 Cc1c(coc1C#N)N       3.26687    1.293290    0.932980   5.8802   77.84 -0.2187 -0.0340  0.1847  1180.4827  0.113145 -416.852067 -416.843527 -416.842582 -416.885186  31.092 -1592.301577 -1600.274707 -1608.571003 -1489.954860
29313    gdb_29314              Cc1c[nH]c(c1C)C#C       3.21340    1.254370    0.912370   1.3664   92.11 -0.1935  0.0061  0.1996  1268.6672  0.146454 -364.837026 -364.827536 -364.826591 -364.870975  35.091 -1867.800619 -1877.844528 -1887.919812 -1746.482421
29314    gdb_29315              Cc1c[nH]c(c1N)C#C       3.31586    1.263180    0.921090   1.3388   89.37 -0.1764  0.0129  0.1893  1238.6816  0.135518 -380.883584 -380.874180 -380.873236 -380.917235  35.115 -1748.412011 -1757.620706 -1767.103622 -1633.284190
29315    gdb_29316              Cc1c[nH]c(c1O)C#C       3.35869    1.269930    0.926780   1.8031   85.14 -0.1888  0.0061  0.1949  1217.0969  0.123076 -400.761547 -400.752346 -400.751402 -400.795225  33.970 -1684.103634 -1692.551160 -1701.441080 -1575.730320
29316    gdb_29317              Cc1c[nH]c(c1C)C#N       3.20658    1.262690    0.916210   4.4950   85.11 -0.2230 -0.0157  0.2073  1239.4369  0.136544 -380.943358 -380.934323 -380.933379 -380.977116  32.641 -1785.920734 -1795.360980 -1804.843896 -1670.860057
29317    gdb_29318              Cc1c[nH]c(c1N)C#N       3.31581    1.270220    0.924630   4.5631   82.31 -0.2015 -0.0071  0.1944  1209.8368  0.125702 -396.990734 -396.981847 -396.980903 -397.024107  32.618 -1667.045429 -1675.689366 -1684.579286 -1558.120535
29318    gdb_29319              Cc1c[nH]c(c1O)C#N       3.35643    1.275920    0.929790   3.8734   78.12 -0.2185 -0.0151  0.2033  1189.2282  0.113307 -416.867235 -416.858562 -416.857617 -416.900679  31.351 -1601.819634 -1609.709305 -1618.005601 -1499.676857
29319    gdb_29320                 Cc1coc(c1C)C#C       3.25023    1.266540    0.921790   1.5732   87.79 -0.2076 -0.0124  0.1952  1246.0497  0.134067 -384.703855 -384.694724 -384.693780 -384.737511  33.523 -1796.505556 -1805.886188 -1815.369104 -1681.741063
29320    gdb_29321                 Cc1coc(c1N)C#C       3.36117    1.273690    0.930050   2.4227   85.22 -0.1897 -0.0042  0.1855  1216.7041  0.123315 -400.751094 -400.742151 -400.741207 -400.784381  33.372 -1677.544283 -1686.153706 -1695.043626 -1568.925612
29321    gdb_29322                 Cc1coc(c1C)C#N       3.24433    1.274740    0.925650   5.2348   80.78 -0.2392 -0.0358  0.2034  1217.3981  0.124032 -400.807795 -400.799089 -400.798145 -400.841258  31.191 -1713.124670 -1721.882813 -1730.772733 -1604.616442
29322    gdb_29323                 Cc1coc(c1N)C#N       3.36246    1.281030    0.933840   5.7421   78.12 -0.2178 -0.0251  0.1927  1188.1057  0.113375 -416.856281 -416.847815 -416.846871 -416.889320  30.995 -1594.945900 -1602.965465 -1611.262389 -1492.548982
29323    gdb_29324            C#Cc1c(c(c[nH]1)O)N       3.30309    1.283350    0.928800   1.9874   80.71 -0.1886 -0.0037  0.1849  1179.8947  0.112653 -416.804118 -416.795225 -416.794281 -416.837781  33.032 -1562.213148 -1569.964767 -1578.261691 -1460.207795
29324    gdb_29325          c1c(c(c([nH]1)C#N)N)O       3.32188    1.290310    0.932530   2.5599   74.41 -0.2143 -0.0192  0.1950  1150.7775  0.102467 -432.910205 -432.901715 -432.900771 -432.943327  30.981 -1480.179524 -1487.294849 -1494.998777 -1384.212063
29325    gdb_29326            C#Cc1c(c(c[nH]1)N)N       3.33545    1.278350    0.927320   1.4106   85.81 -0.1764  0.0135  0.1900  1203.2267  0.124584 -396.927373 -396.917973 -396.917029 -396.961119  34.900 -1627.285832 -1635.607856 -1644.497776 -1518.594998
29326    gdb_29327            C#Cc1c(c(c[nH]1)N)O       3.37593    1.286180    0.932710   1.7353   81.75 -0.1820  0.0066  0.1887  1181.3107  0.111841 -416.804083 -416.794800 -416.793856 -416.837651  34.191 -1562.191186 -1569.698076 -1577.995000 -1460.126219
29327    gdb_29328          c1c(c(c([nH]1)C#N)N)N       3.33962    1.283740    0.930580   5.1206   78.89 -0.1985 -0.0064  0.1921  1175.2414  0.114818 -413.034512 -413.025685 -413.024741 -413.067854  32.327 -1545.912347 -1553.704754 -1562.001678 -1443.345374
29328    gdb_29329               C#Cc1c(c(co1)N)N       3.37906    1.291370    0.937330   2.3712   81.74 -0.1892 -0.0030  0.1862  1180.1830  0.112693 -416.795226 -416.786516 -416.785572 -416.828197  32.907 -1556.633338 -1564.499791 -1572.796715 -1454.193749
29329    gdb_29330             c1c(c(c(o1)C#N)N)N       3.38295    1.297790    0.940960   6.0588   74.82 -0.2177 -0.0241  0.1936  1152.1992  0.102786 -432.900344 -432.892148 -432.891204 -432.933013  30.457 -1473.991658 -1481.291470 -1488.995398 -1377.739935
29330    gdb_29331            C#Cc1c(c(c[nH]1)O)O       3.39106    1.287460    0.933170   1.7130   77.03 -0.1914  0.0019  0.1933  1158.4736  0.099434 -436.681825 -436.672875 -436.671931 -436.714968  33.121 -1497.744129 -1504.571427 -1512.275355 -1402.150035
29331    gdb_29332            Cc1c(c(c[nH]1)N)C#C       1.99501    1.862600    0.970310   2.4430   86.53 -0.1788  0.0211  0.1999  1182.6690  0.135493 -380.883533 -380.874090 -380.873146 -380.917537  35.124 -1748.380009 -1757.564230 -1767.047146 -1633.473698
29332    gdb_29333               Cc1c(c(co1)N)C#C       2.03799    1.847050    0.975860   1.2120   81.73 -0.1950  0.0006  0.1956  1163.0306  0.123182 -400.752643 -400.743636 -400.742691 -400.786099  33.533 -1678.516294 -1687.085557 -1695.974849 -1570.003673
29333    gdb_29334            Cc1c(c(c[nH]1)O)C#C       2.03442    1.844120    0.973180   2.4342   82.36 -0.1922  0.0135  0.2057  1160.6635  0.123199 -400.762203 -400.753118 -400.752174 -400.795803  33.846 -1684.515280 -1693.035597 -1701.925517 -1576.093020
29334    gdb_29335            Cc1c(c(c[nH]1)N)C#N       1.98516    1.891180    0.975500   5.8289   80.19 -0.1954  0.0016  0.1970  1156.4965  0.125613 -396.992461 -396.983494 -396.982549 -397.026239  32.656 -1668.129138 -1676.722873 -1685.612166 -1559.458384
29335    gdb_29336               Cc1c(c(co1)N)C#N       2.02443    1.876730    0.980830   3.6673   75.70 -0.2127 -0.0206  0.1921  1137.3018  0.113049 -416.859336 -416.850711 -416.849767 -416.892693  31.280 -1596.862940 -1604.782731 -1613.079655 -1494.665570
29336    gdb_29337            Cc1c(c(c[nH]1)O)C#N       2.01061    1.878690    0.977130   5.3014   75.95 -0.2110 -0.0065  0.2044  1135.8645  0.113233 -416.869735 -416.861058 -416.860114 -416.903347  31.387 -1603.388406 -1611.275567 -1619.572491 -1501.351051
29337    gdb_29338              Cc1c[nH]c(c1C#C)C       1.93640    1.866760    0.961810   2.6316   89.54 -0.1948  0.0200  0.2148  1216.8770  0.146421 -364.838656 -364.829092 -364.828148 -364.872919  35.118 -1868.823458 -1878.820932 -1888.896844 -1747.702299
29338    gdb_29339              Cc1c[nH]c(c1C#N)C       1.92948    1.892980    0.967000   6.0673   83.19 -0.2199 -0.0005  0.2194  1190.5971  0.136553 -380.947666 -380.938561 -380.937617 -380.981760  32.624 -1788.624043 -1798.020363 -1807.503279 -1673.774208
29339    gdb_29340              Cc1c[nH]c(c1C#C)N       1.95863    1.886810    0.969050   2.5868   86.04 -0.1791  0.0284  0.2075  1184.7298  0.135677 -380.885084 -380.875748 -380.874803 -380.918737  34.903 -1749.353275 -1758.604640 -1768.086929 -1634.226709
29340    gdb_29341              Cc1c[nH]c(c1C#N)N       1.95490    1.912210    0.974460   5.8424   79.79 -0.2003  0.0101  0.2104  1158.1983  0.125787 -396.994465 -396.985613 -396.984669 -397.027866  32.460 -1669.386666 -1678.052565 -1686.942485 -1560.479341
29341    gdb_29342              Cc1c[nH]c(c1C#C)O       1.98547    1.881680    0.971890   1.4930   81.31 -0.1854  0.0291  0.2145  1162.7843  0.123227 -400.764471 -400.755423 -400.754479 -400.797879  33.859 -1685.938470 -1694.482005 -1703.371925 -1577.395729
29342    gdb_29343              Cc1c[nH]c(c1C#N)O       1.97553    1.908200    0.976500   4.9175   75.04 -0.2101  0.0086  0.2187  1137.2987  0.113427 -416.872722 -416.864185 -416.863241 -416.905878  31.269 -1605.262776 -1613.237788 -1621.534712 -1502.939276
29343    gdb_29344                 Cc1coc(c1C#C)C       1.97083    1.852130    0.966260   0.1621   84.77 -0.2105 -0.0001  0.2103  1198.2845  0.133969 -384.707684 -384.698455 -384.697511 -384.741615  33.644 -1798.908288 -1808.227424 -1817.710340 -1684.316360
29344    gdb_29345                 Cc1coc(c1C#N)C       1.96235    1.878590    0.971340   3.7736   78.73 -0.2365 -0.0220  0.2145  1172.2705  0.123965 -400.814455 -400.805651 -400.804707 -400.848203  31.291 -1717.303880 -1726.000528 -1734.890448 -1608.974492
29345    gdb_29346                 Cc1coc(c1C#C)N       1.99310    1.879150    0.974060   1.3214   81.73 -0.1850  0.0184  0.2034  1165.3856  0.123201 -400.756886 -400.747896 -400.746952 -400.790237  33.602 -1681.178815 -1689.758745 -1698.648665 -1572.600305
29346    gdb_29347                 Cc1coc(c1C#N)N       1.98789    1.904190    0.979250   4.1025   75.65 -0.2083 -0.0007  0.2075  1139.0875  0.113182 -416.865028 -416.856487 -416.855543 -416.898143  31.293 -1600.434722 -1608.407223 -1616.704147 -1498.085494
29347    gdb_29348              C#Cc1c(c[nH]c1N)O       2.04489    1.872400    0.979790   2.7357   78.71 -0.1783  0.0217  0.2000  1129.0693  0.112321 -416.808297 -416.799355 -416.798411 -416.841372  33.778 -1564.835509 -1572.556379 -1580.853303 -1462.461180
29348    gdb_29349          c1c(c(c([nH]1)N)C#N)O       2.02495    1.906890    0.984120   5.1974   72.38 -0.1960  0.0041  0.2001  1103.8809  0.102336 -432.916208 -432.907704 -432.906760 -432.949114  31.389 -1483.946461 -1491.053000 -1498.756928 -1387.843458
29349    gdb_29350              C#Cc1c(c[nH]c1N)N       2.01132    1.888540    0.977660   2.7072   82.83 -0.1683  0.0293  0.1976  1150.5166  0.124681 -396.929766 -396.920518 -396.919573 -396.963067  35.000 -1628.787461 -1637.204866 -1646.094159 -1519.817385
29350    gdb_29351          c1c(c(c([nH]1)N)C#N)N       2.00268    1.917860    0.983020   5.6971   76.53 -0.1844  0.0119  0.1963  1124.2285  0.114769 -413.039023 -413.030261 -413.029317 -413.072091  32.586 -1548.743040 -1556.576235 -1564.873159 -1446.004129
29351    gdb_29352              C#Cc1c(c[nH]c1O)N       2.02154    1.897750    0.980020   1.4971   77.98 -0.1738  0.0313  0.2051  1128.9114  0.112202 -416.808986 -416.799989 -416.799045 -416.842093  34.002 -1565.267862 -1572.954220 -1581.251144 -1462.913614
29352    gdb_29353          c1c(c(c([nH]1)O)C#N)N       2.01289    1.923190    0.984610   4.7651   71.76 -0.1918  0.0116  0.2034  1103.6632  0.102355 -432.917188 -432.908718 -432.907773 -432.950027  31.450 -1484.561420 -1491.689294 -1499.392595 -1388.416373
29353    gdb_29354                 C#Cc1c(coc1N)N       2.06261    1.872550    0.983510   0.3950   78.38 -0.1769  0.0192  0.1962  1130.3585  0.112389 -416.802082 -416.793284 -416.792340 -416.834984  33.565 -1560.935540 -1568.746772 -1577.043696 -1458.452653
29354    gdb_29355             c1c(c(c(o1)N)C#N)N       2.05343    1.900060    0.988640   3.6589   72.29 -0.1956  0.0005  0.1961  1104.3534  0.102304 -432.910077 -432.901708 -432.900764 -432.942790  31.298 -1480.099203 -1487.290456 -1494.994384 -1383.875091
29355    gdb_29356              C#Cc1c(c[nH]c1O)O       2.04327    1.887970    0.981280   1.6603   73.88 -0.1843  0.0234  0.2077  1108.1871  0.099787 -436.687048 -436.678339 -436.677395 -436.719932  32.829 -1501.021608 -1508.000136 -1515.704064 -1405.264990
29356    gdb_29357          c1c(c(c([nH]1)O)C#N)O       2.02856    1.915060    0.985090   4.0012   67.66 -0.2046  0.0032  0.2078  1083.8390  0.089888 -452.793911 -452.785686 -452.784741 -452.826599  30.267 -1419.474931 -1425.867993 -1432.978297 -1329.972695
29357    gdb_29358              Cc1c(c[nH]c1C=O)N       3.23423    1.230110    0.897220   3.8064   83.20 -0.1955 -0.0367  0.1588  1246.8829  0.136578 -418.065628 -418.056625 -418.055680 -418.099242  32.956 -1725.970407 -1735.430105 -1744.912394 -1610.563344
29358    gdb_29359              Cc1c(c[nH]c1C=O)O       3.23532    1.232830    0.897670   2.6746   78.60 -0.2085 -0.0421  0.1664  1223.4709  0.123806 -437.942994 -437.934034 -437.933089 -437.977177  32.012 -1661.287407 -1669.885535 -1678.774828 -1552.974961
29359    gdb_29360                 Cc1c(coc1C=O)N       3.26708    1.237620    0.903720   5.4696   78.58 -0.2143 -0.0493  0.1650  1227.6901  0.123876 -437.926284 -437.917537 -437.916593 -437.959676  31.739 -1650.801731 -1659.533519 -1668.423439 -1541.992926
29360    gdb_29361              Cc1c[nH]c(c1C)C=O       3.20553    1.217460    0.892070   3.0561   85.90 -0.2200 -0.0384  0.1816  1282.8876  0.147414 -402.021737 -402.012536 -402.011592 -402.055949  33.033 -1847.032581 -1857.257213 -1867.333125 -1725.623395
29361    gdb_29362              Cc1c[nH]c(c1N)C=O       3.33447    1.217380    0.897550   3.7905   83.45 -0.1997 -0.0291  0.1706  1254.6841  0.136705 -418.069430 -418.060513 -418.059569 -418.102813  32.963 -1728.356196 -1737.869860 -1747.352776 -1612.804179
29362    gdb_29363              Cc1c[nH]c(c1O)C=O       3.37356    1.219630    0.900810   4.6392   78.77 -0.2134 -0.0323  0.1811  1235.4188  0.124172 -437.945708 -437.936906 -437.935961 -437.979274  31.825 -1662.990466 -1671.687741 -1680.577034 -1554.290847
29363    gdb_29364                 Cc1coc(c1C)C=O       3.23624    1.223370    0.897630   4.8339   81.32 -0.2364 -0.0509  0.1855  1264.7039  0.134628 -421.882161 -421.873167 -421.872222 -421.916133  31.917 -1771.718323 -1781.184297 -1790.666585 -1656.896099
29364    gdb_29365                 Cc1coc(c1N)C=O       3.37331    1.222160    0.902840   5.8502   79.06 -0.2168 -0.0400  0.1768  1236.8803  0.124016 -437.931132 -437.922474 -437.921530 -437.964343  31.705 -1653.843895 -1662.631531 -1671.521451 -1544.921510
29365    gdb_29366          c1c(c(c([nH]1)C=O)N)O       3.38047    1.226860    0.903340   3.1253   75.40 -0.2044 -0.0332  0.1712  1196.7318  0.113000 -453.989297 -453.980613 -453.979669 -454.022573  31.796 -1541.738785 -1549.620925 -1557.917849 -1439.234562
29366    gdb_29367          c1c(c(c([nH]1)C=O)N)N       3.38134    1.224500    0.902820   4.1474   79.87 -0.1961 -0.0283  0.1678  1220.1554  0.125991 -434.113388 -434.104666 -434.103722 -434.146538  32.488 -1607.336066 -1616.082914 -1624.972834 -1498.015213
29367    gdb_29368          c1c(c(c([nH]1)C=O)O)N       3.45206    1.223180    0.907540   5.3223   74.68 -0.2126 -0.0320  0.1806  1200.1669  0.114083 -453.991271 -453.983005 -453.982061 -454.024049  30.705 -1542.977488 -1551.121927 -1559.418851 -1440.160765
29368    gdb_29369             c1c(c(c(o1)C=O)N)N       3.41551    1.233100    0.909040   5.9603   75.74 -0.2162 -0.0393  0.1769  1200.6717  0.113400 -453.975323 -453.966920 -453.965976 -454.008216  31.138 -1532.969974 -1541.028445 -1549.325369 -1430.225415
29369    gdb_29370          c1c(c(c([nH]1)C=O)O)O       3.43527    1.231130    0.907690   4.7276   70.90 -0.2167 -0.0362  0.1805  1175.8802  0.100638 -473.865840 -473.857366 -473.856422 -473.899065  30.640 -1476.539345 -1483.664709 -1491.368637 -1380.740683
29370    gdb_29371              Cc1cc([nH]c1)CC#C       5.45409    0.875070    0.776640   1.1832   85.76 -0.1950  0.0440  0.2390  1467.0356  0.147106 -364.823208 -364.814041 -364.813097 -364.857830  33.837 -1859.129699 -1869.376294 -1879.452206 -1738.233815
29371    gdb_29372              Cc1c[nH]c(n1)CC#C       5.78586    0.908220    0.792640   2.7454   81.04 -0.2103  0.0364  0.2468  1415.7845  0.135615 -380.888513 -380.879547 -380.878603 -380.923530  32.576 -1751.505003 -1760.988547 -1770.471463 -1637.234359
29372    gdb_29373              Cc1cc([nH]c1)CC#N       5.37655    0.872280    0.782990   2.6404   80.81 -0.2105  0.0246  0.2351  1436.5532  0.136826 -380.931043 -380.922225 -380.921281 -380.965583  31.776 -1778.192961 -1787.769376 -1797.252292 -1663.622995
29373    gdb_29374              Cc1c[nH]c(n1)CC#N       5.81822    0.912340    0.796440   1.5046   76.02 -0.2247  0.0179  0.2426  1382.0825  0.125292 -396.995426 -396.986796 -396.985851 -397.031167  30.493 -1669.989702 -1678.794908 -1687.684200 -1562.550748
29374    gdb_29375                 Cc1cc(oc1)CC#C       4.74453    0.873160    0.828390   1.1267   81.63 -0.2157  0.0186  0.2343  1431.4425  0.134605 -384.691088 -384.682192 -384.681248 -384.725445  32.502 -1788.494149 -1798.022245 -1807.505162 -1674.169539
29375    gdb_29376                 Cc1coc(n1)CC#C       4.90520    0.910270    0.849310   1.1319   77.08 -0.2346  0.0046  0.2392  1378.4164  0.123183 -400.755857 -400.747168 -400.746224 -400.790127  31.307 -1680.533108 -1689.301919 -1698.191839 -1572.531279
29376    gdb_29377                 Cc1cc(oc1)CC#N       4.76927    0.873280    0.829500   4.4132   76.72 -0.2310  0.0012  0.2322  1402.1424  0.124416 -400.798864 -400.790362 -400.789417 -400.833018  30.357 -1707.520387 -1716.406542 -1725.295835 -1599.445767
29377    gdb_29378                 Cc1coc(n1)CC#N       4.94880    0.910180    0.849640   3.8827   72.28 -0.2497 -0.0134  0.2362  1349.9670  0.112913 -416.862407 -416.854099 -416.853155 -416.896474  29.206 -1598.790021 -1606.908732 -1615.205656 -1497.038181
29378    gdb_29379              C#CCc1cc(c[nH]1)N       5.56348    0.880300    0.777790   1.3218   82.09 -0.1734  0.0455  0.2189  1426.1192  0.136137 -380.866638 -380.857597 -380.856653 -380.900878  33.861 -1737.778244 -1747.214724 -1756.697640 -1623.020026
29379    gdb_29380              C#CCc1[nH]cc(n1)N       5.86504    0.915410    0.796640   2.4680   77.62 -0.1821  0.0376  0.2197  1373.5618  0.124905 -396.935699 -396.926972 -396.926028 -396.969818  32.440 -1632.510472 -1641.254810 -1650.144730 -1524.053699
29380    gdb_29381              c1c(c[nH]c1CC#N)N       5.48503    0.878100    0.784470   2.5121   77.27 -0.1862  0.0261  0.2123  1395.1712  0.125878 -396.974609 -396.965934 -396.964990 -397.008717  31.790 -1656.926847 -1665.703815 -1674.593735 -1548.463171
29381    gdb_29382            c1c(nc([nH]1)CC#N)N       5.88889    0.919320    0.800800   2.0929   72.77 -0.1944  0.0193  0.2137  1340.0163  0.114591 -413.042731 -413.034366 -413.033422 -413.076774  30.371 -1551.069844 -1559.152160 -1567.449084 -1448.942754
29382    gdb_29383                 C#CCc1cc(co1)N       3.79930    0.993580    0.792250   1.5202   77.19 -0.1918  0.0258  0.2176  1378.9225  0.123629 -400.735873 -400.727152 -400.726208 -400.769843  32.454 -1667.992968 -1676.741699 -1685.631619 -1559.802886
29383    gdb_29384                 C#CCc1nc(co1)N       4.93824    0.919120    0.855490   1.3563   73.70 -0.2032  0.0073  0.2105  1335.7665  0.112411 -416.802999 -416.794518 -416.793574 -416.836929  31.185 -1561.510966 -1569.521118 -1577.818042 -1459.673158
29384    gdb_29385                 c1c(coc1CC#N)N       4.77612    0.880330    0.835270   4.1355   73.28 -0.2067  0.0037  0.2104  1359.7689  0.113550 -416.842838 -416.834525 -416.833581 -416.876649  30.264 -1586.510297 -1594.625871 -1602.922795 -1484.597815
29385    gdb_29386               c1c(nc(o1)CC#N)N       4.95610    0.919970    0.857460   3.6514   69.02 -0.2158 -0.0110  0.2049  1306.3436  0.102132 -432.909773 -432.901683 -432.900739 -432.943469  29.096 -1479.908440 -1487.274769 -1494.978697 -1384.301169
29386    gdb_29387              C#CCc1cc(c[nH]1)O       5.67748    0.881600    0.774650   1.5973   77.52 -0.1841  0.0419  0.2260  1398.2074  0.123537 -400.744446 -400.735590 -400.734645 -400.778744  32.882 -1673.372603 -1682.036619 -1690.925912 -1565.388344
29387    gdb_29388              C#CCc1[nH]cc(n1)O       5.91284    0.916770    0.797570   2.4946   73.13 -0.1964  0.0309  0.2272  1344.6925  0.112679 -416.816536 -416.808177 -416.807233 -416.850313  31.104 -1570.005555 -1578.092264 -1586.389188 -1468.071738
29388    gdb_29389              c1c(c[nH]c1CC#N)O       5.60365    0.879270    0.781260   2.9590   72.74 -0.1983  0.0220  0.2203  1367.5148  0.113276 -416.851825 -416.843334 -416.842390 -416.885899  30.798 -1592.149720 -1600.153598 -1608.450522 -1490.402273
29389    gdb_29390            c1c(nc([nH]1)CC#N)O       5.94948    0.920800    0.801310   1.0181   68.31 -0.2101  0.0126  0.2227  1311.4848  0.102342 -432.922957 -432.914946 -432.914002 -432.956809  29.022 -1488.181519 -1495.597420 -1503.301348 -1392.672139
29390    gdb_29391                 C#CCc1nc(co1)O       4.96959    0.919940    0.856990   0.6759   69.45 -0.2201 -0.0013  0.2189  1308.3988  0.100108 -436.681864 -436.673708 -436.672764 -436.715579  29.851 -1497.768602 -1505.094142 -1512.798070 -1402.533443
29391    gdb_29392               c1c(nc(o1)CC#N)O       5.00272    0.919540    0.857630   3.4685   64.80 -0.2344 -0.0200  0.2144  1280.4481  0.089794 -452.787928 -452.780149 -452.779205 -452.821440  27.767 -1415.720545 -1422.393476 -1429.504408 -1326.735376
29392    gdb_29393              Cc1cc([nH]c1)CC=O       4.88886    0.874090    0.791610   1.1565   82.97 -0.2028 -0.0271  0.1757  1452.1944  0.147158 -402.003189 -401.993993 -401.993049 -402.038779  32.615 -1835.393544 -1845.621313 -1855.697225 -1714.849065
29393    gdb_29394              Cc1c[nH]c(n1)CC=O       5.21547    0.952420    0.813320   1.4837   76.63 -0.2093 -0.0397  0.1696  1378.3740  0.135802 -418.070777 -418.062056 -418.061111 -418.105488  31.051 -1729.201451 -1738.838107 -1748.320395 -1614.482766
29394    gdb_29395              Cc1cc([nH]c1)NC=O       3.61651    1.055760    0.821350   4.8928   80.96 -0.1864  0.0086  0.1949  1357.6091  0.136340 -418.070506 -418.061461 -418.060517 -418.105166  32.509 -1729.031396 -1738.464739 -1747.947655 -1614.280708
29395    gdb_29396              Cc1c[nH]c(n1)NC=O       5.51334    0.983730    0.839120   0.6822   76.57 -0.2043 -0.0099  0.1943  1325.2140  0.126071 -434.148287 -434.140072 -434.139128 -434.181352  30.080 -1629.235502 -1638.300497 -1647.190417 -1519.861311
29396    gdb_29397               CC1=CNC(OC=N)=C1       4.88157    0.871680    0.755370   2.4257   80.14 -0.1999  0.0113  0.2112  1479.7391  0.136081 -418.040801 -418.031950 -418.031006 -418.075001  32.028 -1710.391241 -1719.946321 -1729.429237 -1595.351899
29397    gdb_29398               CC1=CNC(OC=N)=N1       4.59624    0.943630    0.786710   2.2515   75.85 -0.2108  0.0064  0.2172  1405.8824  0.124836 -434.110446 -434.101793 -434.100849 -434.144670  30.720 -1605.489934 -1614.280080 -1623.170000 -1496.843026
29398    gdb_29399              Cc1cc([nH]c1)OC=O       4.98387    0.859920    0.754710   3.3838   74.70 -0.2110 -0.0068  0.2043  1456.1535  0.123778 -437.943351 -437.934676 -437.933732 -437.977380  31.018 -1661.511428 -1670.288396 -1679.178316 -1553.102345
29399    gdb_29400              Cc1c[nH]c(n1)OC=O       4.61509    0.935540    0.783380   4.1365   70.71 -0.2214 -0.0135  0.2079  1383.6082  0.112407 -454.010946 -454.002437 -454.001493 -454.045209  29.781 -1555.323727 -1563.315682 -1571.612606 -1453.438856
29400    gdb_29401                 Cc1cc(oc1)CC=O       4.56406    0.829760    0.764440   2.6985   77.85 -0.2188 -0.0265  0.1924  1493.7823  0.134462 -421.871808 -421.862887 -421.861942 -421.907017  31.373 -1765.221723 -1774.733504 -1784.215792 -1651.175727
29401    gdb_29402                 Cc1coc(n1)CC=O       5.09104    0.848100    0.787830   2.5642   73.32 -0.2383 -0.0343  0.2039  1440.0464  0.123037 -437.936179 -437.927456 -437.926511 -437.971454  30.160 -1657.010933 -1665.757781 -1674.647073 -1549.383727
29402    gdb_29403                 Cc1cc(oc1)NC=N       3.74924    1.055010    0.827550   1.9988   81.37 -0.1869  0.0103  0.1973  1360.0797  0.136672 -418.043537 -418.034877 -418.033932 -418.077163  31.838 -1712.108106 -1721.783040 -1731.265328 -1596.708573
29403    gdb_29404                 Cc1coc(n1)NC=N       5.67180    0.967230    0.830570   1.5385   77.72 -0.2070 -0.0010  0.2060  1352.1289  0.125347 -434.106221 -434.097734 -434.096790 -434.140187  30.399 -1602.838709 -1611.733021 -1620.622941 -1494.029903
29404    gdb_29405                 Cc1cc(oc1)NC=O       3.77057    1.058900    0.830980   2.6765   76.55 -0.2019 -0.0050  0.1970  1332.1620  0.124421 -437.944992 -437.936569 -437.935625 -437.978529  30.550 -1662.541170 -1671.476271 -1680.366191 -1553.823353
29405    gdb_29406                 Cc1coc(n1)NC=O       5.73475    0.968980    0.833200   2.2342   72.75 -0.2229 -0.0173  0.2056  1324.0888  0.113051 -454.007335 -453.999080 -453.998136 -454.041050  29.195 -1553.057792 -1561.209134 -1569.506058 -1450.829046
29406    gdb_29407               CC1=COC(OC=N)=C1       6.68427    0.837030    0.760830   3.1448   76.38 -0.2148  0.0043  0.2192  1465.9022  0.123560 -437.909948 -437.901345 -437.900401 -437.944204  30.559 -1640.550744 -1649.372894 -1658.262814 -1532.284107
29407    gdb_29408               CC1=COC(OC=N)=N1       6.82434    0.873840    0.782450   4.0984   72.34 -0.2329 -0.0115  0.2214  1410.4474  0.112203 -453.974223 -453.965850 -453.964906 -454.008251  29.323 -1532.279714 -1540.357010 -1548.653934 -1430.247378
29408    gdb_29409                 Cc1cc(oc1)OC=O       6.31984    0.833760    0.765750   3.9929   70.48 -0.2286 -0.0124  0.2162  1437.2127  0.111253 -457.811716 -457.803272 -457.802328 -457.846129  29.510 -1591.180219 -1599.213589 -1607.510513 -1489.749664
29409    gdb_29410                 Cc1coc(n1)OC=O       6.67694    0.869070    0.784370   4.2205   66.79 -0.2458 -0.0282  0.2176  1383.6827  0.099818 -473.874776 -473.866583 -473.865639 -473.908531  28.357 -1482.146765 -1489.448460 -1497.152388 -1386.680683
29410    gdb_29411              c1c(c[nH]c1CC=O)N       4.98261    0.870240    0.789020   1.7152   79.99 -0.1811 -0.0243  0.1568  1418.7428  0.136237 -418.046644 -418.037614 -418.036670 -418.081608  32.639 -1714.057776 -1723.500532 -1732.983448 -1599.497851
29411    gdb_29412            c1c(nc([nH]1)CC=O)N       5.02500    0.898690    0.812560   2.2321   75.65 -0.1899 -0.0311  0.1588  1370.4836  0.124999 -434.114069 -434.105346 -434.104402 -434.149009  31.238 -1607.763399 -1616.509620 -1625.399540 -1499.565787
29412    gdb_29413              c1c(c[nH]c1NC=O)N       3.66580    1.064470    0.827230   4.5138   77.74 -0.1714  0.0092  0.1806  1317.0895  0.125443 -434.114290 -434.105412 -434.104468 -434.148254  32.480 -1607.902079 -1616.551035 -1625.440955 -1499.092018
29413    gdb_29414            c1c(nc([nH]1)NC=O)N       5.58144    0.992380    0.843460   1.4310   73.51 -0.1803 -0.0081  0.1723  1283.2659  0.115275 -450.195078 -450.187051 -450.186107 -450.227686  30.013 -1509.993104 -1518.286891 -1526.583815 -1406.709516
29414    gdb_29415               NC1=CNC(OC=N)=C1       4.94622    0.877860    0.759380   2.3547   76.54 -0.1810  0.0126  0.1936  1438.0000  0.125065 -434.084332 -434.075566 -434.074621 -434.118211  32.102 -1589.103164 -1597.822402 -1606.711694 -1480.239765
29415    gdb_29416               NC1=CNC(OC=N)=N1       4.65821    0.953740    0.792610   2.5699   72.68 -0.1858  0.0075  0.1933  1363.3516  0.114000 -450.157181 -450.148688 -450.147744 -450.190922  30.711 -1486.212396 -1494.213763 -1502.510687 -1383.639775
29416    gdb_29417              c1c(c[nH]c1OC=O)N       5.05244    0.865780    0.758490   3.8113   71.14 -0.1888 -0.0053  0.1835  1414.5551  0.112729 -453.986936 -453.978339 -453.977394 -454.020686  31.112 -1540.257236 -1548.193970 -1556.490266 -1438.050453
29417    gdb_29418            c1c(nc([nH]1)OC=O)N       4.67646    0.945790    0.790040   4.2403   67.65 -0.1940 -0.0119  0.1821  1340.3831  0.101597 -470.057893 -470.049576 -470.048631 -470.091525  29.755 -1436.179221 -1443.402477 -1451.105777 -1340.275765
29418    gdb_29419                 c1c(coc1CC=O)N       4.55172    0.839730    0.768990   3.7181   74.45 -0.1992 -0.0246  0.1746  1449.3881  0.123597 -437.915652 -437.906918 -437.905973 -437.950549  31.286 -1644.130056 -1652.870001 -1661.759294 -1536.265651
29419    gdb_29420               c1c(nc(o1)CC=O)N       5.11843    0.857270    0.793700   3.5386   70.31 -0.2088 -0.0323  0.1764  1395.4282  0.112276 -453.983460 -453.974961 -453.974017 -454.018297  30.042 -1538.076015 -1546.074244 -1554.371168 -1436.551334
29420    gdb_29421                 c1c(coc1NC=N)N       3.78443    1.067260    0.833370   1.8060   77.98 -0.1754  0.0119  0.1872  1318.5510  0.125849 -434.087813 -434.079349 -434.078405 -434.120995  31.758 -1591.287523 -1600.196268 -1609.086188 -1481.986750
29421    gdb_29422               c1c(nc(o1)NC=N)N       5.74045    0.976150    0.835130   1.9899   74.34 -0.1879  0.0007  0.1886  1309.6331  0.114575 -450.153274 -450.144990 -450.144046 -450.186758  30.307 -1483.760718 -1491.893235 -1500.190159 -1381.026827
29422    gdb_29423                 c1c(coc1NC=O)N       3.80837    1.071320    0.836990   2.6678   73.28 -0.1876 -0.0035  0.1841  1290.5985  0.113586 -453.989370 -453.981150 -453.980206 -454.022440  30.484 -1541.784593 -1549.957898 -1558.254822 -1439.151103
29423    gdb_29424               c1c(nc(o1)NC=O)N       5.80667    0.977700    0.837610   3.0371   69.49 -0.1996 -0.0155  0.1841  1281.8496  0.102268 -470.054475 -470.046425 -470.045481 -470.087735  29.110 -1434.034395 -1441.425196 -1449.129124 -1337.897506
29424    gdb_29425               NC1=COC(OC=N)=C1       6.79848    0.843400    0.763350   3.1583   72.94 -0.1975  0.0059  0.2034  1423.0333  0.112759 -453.954261 -453.945866 -453.944922 -453.988004  30.484 -1519.753379 -1527.816870 -1536.113794 -1417.542203
29425    gdb_29426               NC1=COC(OC=N)=N1       6.89900    0.883010    0.787490   3.7828   68.87 -0.2064 -0.0092  0.1972  1365.8194  0.101424 -470.022024 -470.013855 -470.012911 -470.055565  29.266 -1413.671100 -1420.987228 -1428.691156 -1317.710542
29426    gdb_29427                 c1c(coc1OC=O)N       6.49482    0.839840    0.767540   4.4944   67.22 -0.2071 -0.0110  0.1961  1394.8404  0.100402 -473.856041 -473.847798 -473.846854 -473.889876  29.463 -1470.390384 -1477.660703 -1485.364631 -1374.974503
29427    gdb_29428               c1c(nc(o1)OC=O)N       6.75951    0.878050    0.789090   4.4075   63.50 -0.2155 -0.0262  0.1893  1339.5321  0.089037 -489.922588 -489.914609 -489.913665 -489.955853  28.304 -1363.545054 -1370.091855 -1377.202787 -1274.148867
29428    gdb_29429              c1c(c[nH]c1CC=O)O       5.02340    0.872270    0.789250   1.9591   75.25 -0.1925 -0.0284  0.1641  1388.8528  0.123679 -437.924100 -437.915268 -437.914324 -437.959069  31.629 -1649.431252 -1658.109701 -1666.999621 -1541.612028
29429    gdb_29430            c1c(nc([nH]1)CC=O)O       5.31902    0.961400    0.818210   2.4922   68.85 -0.1953 -0.0425  0.1528  1307.2135  0.112876 -453.998625 -453.990521 -453.989576 -454.032196  29.576 -1547.592189 -1555.838284 -1564.134581 -1445.273081
29430    gdb_29431            c1c(nc([nH]1)NC=N)O       5.55272    0.994190    0.843210   3.5886   73.52 -0.1802  0.0019  0.1822  1279.7089  0.115320 -450.175760 -450.167898 -450.166953 -450.208117  29.893 -1497.870886 -1506.268211 -1514.564508 -1394.429792
29431    gdb_29432              c1c(c[nH]c1NC=O)O       3.70213    1.065160    0.827170   4.1720   73.21 -0.1802  0.0046  0.1849  1290.2907  0.112799 -453.992387 -453.983639 -453.982695 -454.026438  31.560 -1543.677788 -1551.519768 -1559.816692 -1441.659884
29432    gdb_29433            c1c(nc([nH]1)NC=O)O       5.62501    0.993490    0.844360   2.2176   68.82 -0.1930 -0.0139  0.1791  1254.9407  0.102984 -470.075283 -470.067602 -470.066658 -470.107586  28.734 -1447.091602 -1454.713954 -1462.417882 -1350.354187
29433    gdb_29434               OC1=CNC(OC=N)=C1       5.02915    0.873770    0.757840   1.8411   72.09 -0.1912  0.0079  0.1992  1412.5935  0.112388 -453.961520 -453.952895 -453.951951 -453.995397  31.168 -1524.308467 -1532.227631 -1540.524555 -1422.181378
29434    gdb_29435               OC1=CNC(OC=N)=N1       4.73277    0.950980    0.791870   0.6766   68.30 -0.1991  0.0013  0.2003  1338.5551  0.101668 -470.037141 -470.028958 -470.028014 -470.070844  29.421 -1423.157154 -1430.464496 -1438.168424 -1327.298252
29435    gdb_29436              c1c(c[nH]c1OC=O)O       5.14328    0.861450    0.756890   2.0952   66.75 -0.2005 -0.0101  0.1904  1389.1839  0.100084 -473.863960 -473.855520 -473.854576 -473.897684  30.143 -1475.359628 -1482.506328 -1490.210256 -1379.874093
29436    gdb_29437            c1c(nc([nH]1)OC=O)O       4.75369    0.942710    0.789080   2.5809   63.29 -0.2086 -0.0185  0.1901  1315.8484  0.089280 -489.937542 -489.929546 -489.928602 -489.971029  28.447 -1372.928824 -1379.464957 -1386.575889 -1283.671943
29437    gdb_29438               c1c(nc(o1)CC=O)O       5.14375    0.856190    0.793230   1.9293   65.96 -0.2256 -0.0384  0.1872  1369.2495  0.099948 -473.862110 -473.853926 -473.852982 -473.896789  28.709 -1474.198736 -1481.506078 -1489.210006 -1379.312473
29438    gdb_29439                 c1c(coc1NC=N)O       3.82392    1.066250    0.833770   2.5504   73.57 -0.1840  0.0060  0.1899  1292.1118  0.113255 -453.964685 -453.956412 -453.955467 -453.997727  30.734 -1526.294533 -1534.434580 -1542.730877 -1423.643473
29439    gdb_29440               c1c(nc(o1)NC=N)O       5.78423    0.977240    0.836000   3.1995   69.84 -0.2000 -0.0061  0.1939  1281.3749  0.102225 -470.032233 -470.024259 -470.023315 -470.065481  29.027 -1420.077340 -1427.515832 -1435.219760 -1323.932921
29440    gdb_29441               c1c(nc(o1)NC=O)O       5.85219    0.978840    0.838580   3.2400   65.06 -0.2134 -0.0227  0.1908  1253.6830  0.089909 -489.932981 -489.925240 -489.924296 -489.966006  27.820 -1370.066755 -1376.762904 -1383.873836 -1280.519966
29441    gdb_29442               OC1=COC(OC=N)=N1       6.99571    0.881660    0.786080   2.6487   64.58 -0.2216 -0.0165  0.2051  1339.8885  0.089117 -489.900646 -489.892791 -489.891847 -489.934017  27.903 -1349.776252 -1356.400864 -1363.511796 -1260.446580
29442    gdb_29443               c1c(nc(o1)OC=O)O       6.86541    0.876430    0.787770   2.6504   59.26 -0.2326 -0.0336  0.1990  1313.6121  0.076722 -509.800793 -509.793135 -509.792191 -509.833817  26.937 -1299.388534 -1305.248213 -1311.766149 -1216.578681
29443    gdb_29444              CC1=CCc2c1cc[nH]2       3.10040    1.592690    1.066030   1.8602   85.56 -0.1781  0.0181  0.1961  1113.4333  0.150049 -364.862927 -364.855307 -364.854363 -364.894653  30.329 -1884.053729 -1895.271080 -1905.346992 -1761.340579
29444    gdb_29445                 CC1=CCc2c1cco2       3.16607    1.590410    1.072660   0.6117   80.77 -0.1943  0.0020  0.1963  1093.4640  0.137462 -384.728706 -384.721351 -384.720407 -384.760301  28.928 -1812.099782 -1822.594870 -1832.077786 -1696.041993
29445    gdb_29446              CC1=CCc2c1nc[nH]2       3.09707    1.654460    1.092920   3.4279   81.13 -0.1892  0.0096  0.1987  1076.6522  0.138700 -380.920427 -380.912995 -380.912051 -380.952116  28.973 -1771.531326 -1781.977468 -1791.460384 -1655.172332
29446    gdb_29447                 CC1=CCc2c1nco2       3.15956    1.648210    1.097850   1.6454   76.48 -0.2064 -0.0083  0.1981  1058.3984  0.126043 -400.786499 -400.779290 -400.778346 -400.818082  27.714 -1699.761239 -1709.458763 -1718.348683 -1590.073293
29447    gdb_29448              Cc1c[nH]c2c1C=CC2       3.15069    1.570500    1.061830   1.9707   86.02 -0.1787  0.0125  0.1912  1121.0456  0.149881 -364.860223 -364.852472 -364.851528 -364.892205  30.486 -1882.356945 -1893.492092 -1903.568004 -1759.804437
29448    gdb_29449            Cc1c[nH]c2c1cc[nH]2       3.27238    1.601020    1.082240   3.1268   81.46 -0.1744  0.0510  0.2254  1082.3535  0.137925 -380.919684 -380.911277 -380.910333 -380.952982  31.189 -1771.065086 -1780.899407 -1790.382323 -1655.715754
29449    gdb_29450               Cc1c[nH]c2c1cco2       3.35387    1.600420    1.090740   1.2290   76.89 -0.1894  0.0325  0.2219  1061.3942  0.126306 -400.789284 -400.781758 -400.780814 -400.821051  29.064 -1701.508851 -1711.007455 -1719.897375 -1591.936367
29450    gdb_29451            Cc1c[nH]c2c1nc[nH]2       3.26813    1.661500    1.109040   4.8282   77.29 -0.1848  0.0364  0.2212  1046.0348  0.126821 -396.975805 -396.967786 -396.966842 -397.008527  29.636 -1657.677348 -1666.865962 -1675.755882 -1548.343945
29451    gdb_29452               Cc1c[nH]c2c1nco2       3.34582    1.657300    1.115950   3.0097   72.79 -0.2011  0.0135  0.2146  1026.6955  0.114874 -416.845272 -416.837902 -416.836958 -416.877040  27.820 -1588.037654 -1596.744969 -1605.041893 -1484.843171
29452    gdb_29453                 Cc1coc2c1C=CC2       3.20885    1.575360    1.070620   0.5216   80.95 -0.1947 -0.0028  0.1920  1100.8539  0.137449 -384.726722 -384.719295 -384.718351 -384.758461  29.011 -1810.854805 -1821.304712 -1830.787628 -1694.887376
29453    gdb_29454               Cc1coc2c1cc[nH]2       3.34169    1.608260    1.093080   1.1042   76.72 -0.1888  0.0353  0.2242  1061.2118  0.126521 -400.790012 -400.782586 -400.781642 -400.821620  28.954 -1701.965678 -1711.527032 -1720.416952 -1592.293420
29454    gdb_29455                  Cc1coc2c1cco2       3.42700    1.610030    1.102890   1.6354   72.15 -0.2054  0.0194  0.2248  1039.9727  0.114303 -420.656772 -420.649755 -420.648811 -420.688138  27.192 -1630.627317 -1639.556770 -1647.853694 -1527.540766
29455    gdb_29456               Cc1coc2c1nc[nH]2       3.33440    1.666590    1.118870   2.4673   72.58 -0.2006  0.0218  0.2224  1025.9906  0.115225 -416.843910 -416.836743 -416.835799 -416.875407  27.488 -1587.182987 -1596.017686 -1604.314610 -1483.818449
29456    gdb_29457                  Cc1coc2c1nco2       3.41589    1.664840    1.127110   0.8893   68.11 -0.2185 -0.0001  0.2184  1006.3689  0.102819 -436.710466 -436.703615 -436.702671 -436.741792  25.973 -1515.716614 -1523.861053 -1531.564981 -1418.982337
29457    gdb_29458          c1c(c2c([nH]1)CC=C2)N       3.19662    1.588320    1.069760   2.0460   82.67 -0.1734  0.0145  0.1879  1086.5166  0.138923 -380.903383 -380.895719 -380.894775 -380.935068  30.502 -1760.836062 -1771.136622 -1780.619538 -1644.474558
29458    gdb_29459          c1c[nH]c2c1c(c[nH]2)N       3.30531    1.623730    1.091350   2.4114   77.92 -0.1629  0.0547  0.2177  1047.4195  0.127685 -396.962124 -396.954380 -396.953436 -396.993747  30.623 -1649.092397 -1658.453576 -1667.343496 -1539.069361
29459    gdb_29460             c1coc2c1c(c[nH]2)N       3.39647    1.621650    1.099470   1.6575   73.30 -0.1759  0.0364  0.2122  1026.5640  0.115038 -416.832543 -416.824828 -416.823884 -416.864960  29.182 -1580.050092 -1588.540916 -1596.837840 -1477.262863
29460    gdb_29461        c1c(c2c([nH]1)[nH]cn2)N       3.29104    1.693710    1.120660   3.9219   73.82 -0.1701  0.0387  0.2087  1009.5758  0.116493 -413.018895 -413.011462 -413.010518 -413.050299  29.154 -1536.112539 -1544.779693 -1553.076617 -1432.329453
29461    gdb_29462           c1c(c2c([nH]1)ocn2)N       3.38035    1.685830    1.126410   2.8052   69.30 -0.1823  0.0161  0.1984   990.8548  0.103585 -432.888974 -432.881416 -432.880472 -432.921458  28.001 -1466.856881 -1474.557044 -1482.260972 -1370.489069
29462    gdb_29463             c1c(c2c(o1)CC=C2)N       3.24786    1.598020    1.079790   1.4296   77.55 -0.1881 -0.0014  0.1867  1065.2829  0.126613 -400.770384 -400.763131 -400.762187 -400.801760  28.896 -1689.648931 -1699.318845 -1708.208765 -1579.831091
29463    gdb_29464             c1c[nH]c2c1c(co2)N       3.37513    1.634530    1.102890   1.2390   73.09 -0.1793  0.0435  0.2228  1025.4377  0.115704 -416.833871 -416.826617 -416.825673 -416.865133  28.848 -1580.883424 -1589.663530 -1597.960454 -1477.371422
29464    gdb_29465                c1coc2c1c(co2)N       3.46157    1.636850    1.113040   2.4350   68.65 -0.1948  0.0240  0.2188  1004.0163  0.103466 -436.700736 -436.693887 -436.692943 -436.731757  27.100 -1509.610951 -1517.756646 -1525.460574 -1412.685284
29465    gdb_29466           c1c(c2c(o1)[nH]cn2)N       3.35960    1.701190    1.130750   2.0875   69.03 -0.1869  0.0275  0.2144   989.0926  0.104421 -432.888327 -432.881349 -432.880405 -432.919410  27.438 -1466.450882 -1474.515001 -1482.218929 -1369.203930
29466    gdb_29467              c1c(c2c(o1)ocn2)N       3.44365    1.698760    1.139000   1.6119   64.69 -0.2023  0.0027  0.2049   969.5453  0.091941 -452.754935 -452.748250 -452.747306 -452.785877  25.976 -1395.017140 -1402.376566 -1409.487498 -1304.419274
29467    gdb_29468               c1coc2c1C(=NC2)N       3.40515    1.602920    1.098280   2.4457   73.14 -0.2135  0.0018  0.2153  1028.5382  0.115996 -416.842222 -416.835397 -416.834452 -416.873216  27.219 -1586.123751 -1595.173059 -1603.469355 -1482.443577
29468    gdb_29469          c1[nH]c2c(n1)C(=NC2)N       3.33063    1.668810    1.120210   3.0935   73.39 -0.2074  0.0127  0.2201  1011.2532  0.117287 -413.035093 -413.028216 -413.027272 -413.066095  27.297 -1546.276930 -1555.292979 -1563.589903 -1442.241585
29469    gdb_29470               c1nc2c(o1)CN=C2N       3.39667    1.664070    1.125400   1.1247   69.09 -0.2227 -0.0099  0.2128   993.0720  0.104479 -432.899369 -432.892682 -432.891738 -432.930291  26.150 -1473.379837 -1481.626560 -1489.330488 -1376.031856
29470    gdb_29471          c1c(c2c([nH]1)CC=C2)O       3.23128    1.584010    1.069970   1.8739   78.04 -0.1807  0.0083  0.1890  1064.3719  0.126344 -400.780833 -400.773335 -400.772390 -400.812442  29.539 -1696.205773 -1705.721947 -1714.611239 -1586.534142
29471    gdb_29472          c1c[nH]c2c1c(c[nH]2)O       3.34359    1.618920    1.091320   3.1540   73.32 -0.1710  0.0503  0.2213  1025.4755  0.114857 -416.839712 -416.831938 -416.830994 -416.871567  29.905 -1584.548704 -1593.002505 -1601.299429 -1481.408814
29472    gdb_29473             c1coc2c1c(c[nH]2)O       3.43517    1.616920    1.099420   0.8777   68.80 -0.1854  0.0303  0.2157  1004.5277  0.102427 -436.709475 -436.701932 -436.700988 -436.741472  28.312 -1515.094753 -1522.804956 -1530.508884 -1418.781534
29473    gdb_29474        c1c(c2c([nH]1)[nH]cn2)O       3.33130    1.688480    1.121080   4.5773   69.24 -0.1810  0.0328  0.2138   988.0335  0.103961 -432.896772 -432.889494 -432.888550 -432.928097  28.169 -1471.750196 -1479.626061 -1487.329989 -1374.655101
29474    gdb_29475           c1c(c2c([nH]1)ocn2)O       3.41995    1.680570    1.126840   2.3385   64.83 -0.1951  0.0091  0.2042   969.2465  0.091318 -452.765963 -452.758815 -452.757870 -452.797468  26.839 -1401.937310 -1409.006199 -1416.116503 -1311.692730
29475    gdb_29476              CC1=CCc2c1[nH]cc2       3.03865    1.631390    1.075580   1.7112   87.09 -0.1741  0.0089  0.1830  1106.5435  0.149974 -364.864434 -364.856792 -364.855848 -364.896170  30.391 -1884.999385 -1896.202931 -1906.278843 -1762.292511
29476    gdb_29477              CC1=CCc2c1[nH]cn2       3.14033    1.631570    1.088140   3.4293   82.20 -0.1883 -0.0011  0.1871  1079.6311  0.138594 -380.921011 -380.913604 -380.912660 -380.952619  29.035 -1771.897791 -1782.359621 -1791.842537 -1655.487969
29477    gdb_29478                 CC1=CCc2c1occ2       3.03810    1.671910    1.092950   0.6683   82.73 -0.1890 -0.0068  0.1821  1079.6907  0.137465 -384.731428 -384.724041 -384.723097 -384.763087  28.937 -1813.807862 -1824.282870 -1833.765786 -1697.790233
29478    gdb_29479                 CC1=CCc2c1ocn2       3.13798    1.667780    1.103830   1.8801   77.99 -0.2044 -0.0187  0.1857  1054.4952  0.125984 -400.788274 -400.781073 -400.780128 -400.819831  27.739 -1700.875067 -1710.577611 -1719.466904 -1591.170806
29479    gdb_29480              Cc1c[nH]c2c1CC=C2       3.14554    1.578300    1.064760   1.3147   87.37 -0.1740  0.0046  0.1786  1115.5860  0.149806 -364.862318 -364.854574 -364.853630 -364.894264  30.523 -1883.671576 -1894.811116 -1904.887028 -1761.096478
29480    gdb_29481            Cc1c[nH]c2c1[nH]cc2       3.20400    1.637590    1.091030   0.1477   82.59 -0.1687  0.0393  0.2080  1075.8164  0.138803 -380.924769 -380.916886 -380.915941 -380.956733  30.638 -1774.255970 -1784.419105 -1793.901394 -1658.069541
29481    gdb_29482            Cc1c[nH]c2c1[nH]cn2       3.32608    1.640120    1.105990   2.0206   78.02 -0.1833  0.0254  0.2087  1047.7810  0.127793 -396.984431 -396.976940 -396.975996 -397.016102  28.947 -1663.090240 -1672.610179 -1681.500099 -1553.097325
29482    gdb_29483               Cc1c[nH]c2c1occ2       3.20131    1.677160    1.108120   2.1814   78.38 -0.1831  0.0201  0.2032  1049.3575  0.126638 -400.792110 -400.784650 -400.783706 -400.823874  28.825 -1703.282192 -1712.822211 -1721.712131 -1593.707825
29483    gdb_29484               Cc1c[nH]c2c1ocn2       3.32218    1.675740    1.121620   1.7245   73.93 -0.1983  0.0030  0.2013  1022.8865  0.115375 -416.851356 -416.844155 -416.843211 -416.882949  27.417 -1591.855419 -1600.668782 -1608.965706 -1488.551122
29484    gdb_29485                 Cc1coc2c1CC=C2       3.21096    1.579920    1.072910   1.2264   82.63 -0.1892 -0.0110  0.1782  1096.2705  0.137427 -384.729484 -384.722074 -384.721130 -384.761193  29.000 -1812.587984 -1823.048559 -1832.531475 -1696.601731
29485    gdb_29486               Cc1coc2c1[nH]cc2       3.26420    1.642210    1.100010   2.6288   78.11 -0.1835  0.0215  0.2050  1055.9222  0.126813 -400.792491 -400.785139 -400.784194 -400.824046  28.717 -1703.521273 -1713.129063 -1722.018355 -1593.815757
29486    gdb_29487               Cc1coc2c1[nH]cn2       3.39172    1.648160    1.116860   4.4162   73.53 -0.1990  0.0077  0.2067  1027.2522  0.115645 -416.850633 -416.843586 -416.842641 -416.881999  27.148 -1591.401730 -1600.311730 -1608.608026 -1487.954988
29487    gdb_29488                  Cc1coc2c1occ2       3.26081    1.680120    1.116470   0.4066   74.02 -0.1989  0.0023  0.2011  1030.1776  0.114445 -420.657698 -420.650686 -420.649742 -420.689120  27.061 -1631.208390 -1640.140981 -1648.437905 -1528.156980
29488    gdb_29489                  Cc1coc2c1ocn2       3.38845    1.681740    1.131810   2.4922   69.57 -0.2154 -0.0148  0.2007  1003.1027  0.103088 -436.715309 -436.708512 -436.707567 -436.746604  25.736 -1518.755640 -1526.933965 -1534.637265 -1422.001910
29489    gdb_29490          c1c(c2c([nH]1)C=CC2)N       3.18998    1.597590    1.073140   1.5821   84.38 -0.1643  0.0055  0.1698  1080.9745  0.138901 -380.905757 -380.898105 -380.897161 -380.937401  30.505 -1762.325769 -1772.633859 -1782.116775 -1645.938537
29490    gdb_29491            c1c[nH]c2c1[nH]cc2N       3.24726    1.653210    1.098730   1.0461   78.88 -0.1617  0.0409  0.2026  1043.3324  0.127740 -396.966273 -396.958361 -396.957416 -396.998279  30.547 -1651.695932 -1660.951690 -1669.840982 -1541.913232
29491    gdb_29492        c1c(c2c([nH]1)nc[nH]2)N       3.37049    1.656450    1.113860   2.4948   74.40 -0.1751  0.0270  0.2021  1015.0372  0.116744 -413.026014 -413.018541 -413.017597 -413.057570  28.891 -1540.579776 -1549.221830 -1557.518754 -1436.892071
29492    gdb_29493               c1coc2c1[nH]cc2N       3.24363    1.699070    1.116750   2.2097   74.89 -0.1705  0.0217  0.1922  1015.5100  0.115433 -416.833770 -416.826219 -416.825275 -416.865573  28.973 -1580.820045 -1589.413781 -1597.710705 -1477.647526
29493    gdb_29494           c1c(c2c([nH]1)nco2)N       3.36593    1.697710    1.130390   2.2850   70.56 -0.1834  0.0044  0.1878   988.9647  0.104246 -432.893053 -432.885841 -432.884897 -432.924504  27.534 -1469.416490 -1477.333771 -1485.037699 -1372.400461
29494    gdb_29495             c1c(c2c(o1)C=CC2)N       3.24895    1.603710    1.082450   1.9526   79.58 -0.1800 -0.0099  0.1701  1060.6692  0.126659 -400.773418 -400.766196 -400.765252 -400.804746  28.842 -1691.552793 -1701.242160 -1710.132080 -1581.704833
29495    gdb_29496               c1c[nH]c2c1occ2N       3.30332    1.663240    1.108780   2.9332   74.54 -0.1770  0.0252  0.2021  1022.1395  0.115998 -416.834581 -416.827397 -416.826453 -416.865822  28.500 -1581.328955 -1590.152987 -1598.449911 -1477.803775
29496    gdb_29497           c1c(c2c(o1)nc[nH]2)N       3.43119    1.670590    1.126110   4.7778   70.08 -0.1908  0.0108  0.2016   993.0839  0.104792 -432.892914 -432.886029 -432.885085 -432.923970  26.965 -1469.329266 -1477.451743 -1485.155671 -1372.065371
29497    gdb_29498                  c1coc2c1occ2N       3.29700    1.707270    1.126460   1.4668   70.62 -0.1883  0.0053  0.1935   995.3039  0.103553 -436.700176 -436.693317 -436.692372 -436.731257  26.994 -1509.259546 -1517.398966 -1525.102266 -1412.371529
29498    gdb_29499              c1c(c2c(o1)nco2)N       3.42462    1.709980    1.142240   3.2380   66.31 -0.2021 -0.0124  0.1897   967.9475  0.092180 -452.757960 -452.751316 -452.750372 -452.788914  25.677 -1396.915355 -1404.300509 -1411.411441 -1306.325018
29499    gdb_29500                 c1coc2c1CN=C2N       3.27943    1.673780    1.116760   1.9669   74.49 -0.2103 -0.0137  0.1966  1017.4629  0.116020 -416.842809 -416.835975 -416.835031 -416.873798  27.235 -1586.492099 -1595.535759 -1603.832683 -1482.808787
29500    gdb_29501             c1nc2c(o1)C(=NC2)N       3.38349    1.673740    1.128560   2.6713   70.02 -0.2246 -0.0271  0.1975   991.9007  0.104464 -432.898065 -432.891402 -432.890458 -432.928967  26.086 -1472.561565 -1480.823349 -1488.527277 -1375.201034
29501    gdb_29502          c1c(c2c([nH]1)C=CC2)O       3.22495    1.592630    1.073170   1.3808   79.94 -0.1715 -0.0004  0.1711  1059.2777  0.126387 -400.783210 -400.775742 -400.774798 -400.814753  29.510 -1697.697362 -1707.232361 -1716.122281 -1587.984316
29502    gdb_29503            c1c[nH]c2c1[nH]cc2O       3.27660    1.659850    1.101740   1.0086   74.66 -0.1651  0.0389  0.2039  1019.7861  0.114751 -416.844242 -416.836228 -416.835284 -416.877296  29.943 -1587.391320 -1595.694519 -1603.991443 -1485.003814
29503    gdb_29504        c1c(c2c([nH]1)nc[nH]2)O       3.39862    1.664450    1.117270   1.9959   70.23 -0.1796  0.0242  0.2038   991.0800  0.103959 -432.903734 -432.896354 -432.895410 -432.935241  28.214 -1476.118914 -1483.930773 -1491.634701 -1379.138025
29504    gdb_29505               Cc1c[nH]c2c1CCC2       2.95118    1.499320    1.022910   1.5896   87.02 -0.1847  0.0540  0.2387  1190.3585  0.173926 -366.067114 -366.058870 -366.057926 -366.099773  31.885 -2011.840290 -2024.443180 -2035.705084 -1876.341644
29505    gdb_29506               Cc1c[nH]c2c1CCN2       3.04072    1.513160    1.036670   1.3966   83.23 -0.1676  0.0587  0.2264  1158.0693  0.162452 -382.102538 -382.094360 -382.093415 -382.135082  31.500 -1885.464997 -1897.220123 -1907.888404 -1756.271562
29506    gdb_29507               Cc1c[nH]c2c1CCO2       3.11265    1.519450    1.042380   0.4414   78.79 -0.1684  0.0654  0.2337  1136.1468  0.149592 -401.979899 -401.971698 -401.970754 -402.012691  30.837 -1820.778859 -1831.631000 -1841.706912 -1698.478610
29507    gdb_29508               Cc1c[nH]c2c1COC2       3.07595    1.501660    1.028490   2.6321   79.54 -0.1957  0.0451  0.2408  1143.0987  0.149628 -401.978423 -401.970248 -401.969304 -402.011364  30.373 -1819.852656 -1830.721112 -1840.797024 -1697.645906
29508    gdb_29509               Cc1c[nH]c2c1NCC2       2.97206    1.549120    1.044590   2.1593   83.56 -0.1692  0.0514  0.2206  1153.0953  0.162445 -382.100929 -382.092708 -382.091764 -382.133613  31.474 -1884.455335 -1896.183478 -1906.852386 -1755.349751
29509    gdb_29510               Cc1c[nH]c2c1OCC2       2.99263    1.585010    1.059390   2.6625   79.82 -0.1737  0.0468  0.2205  1125.6519  0.149710 -401.977592 -401.969422 -401.968478 -402.010373  30.664 -1819.331196 -1830.202790 -1840.278702 -1697.024044
29510    gdb_29511               Cc1c[nH]c2c1OCO2       3.16901    1.601140    1.082820   1.7271   71.80 -0.1690  0.0472  0.2162  1070.7899  0.125486 -437.885534 -437.877662 -437.876718 -437.917835  29.466 -1625.230740 -1634.511598 -1643.401518 -1515.737322
29511    gdb_29512                  Cc1coc2c1CCC2       3.00144    1.502340    1.029360   0.9460   82.47 -0.2013  0.0301  0.2314  1171.3807  0.161567 -385.935407 -385.927460 -385.926516 -385.967924  30.393 -1941.463900 -1953.364608 -1964.033517 -1812.613712
29512    gdb_29513                  Cc1coc2c1CCN2       3.11030    1.519430    1.044910   1.5446   79.20 -0.1730  0.0423  0.2153  1137.5345  0.150188 -401.972376 -401.964541 -401.963597 -402.004662  30.010 -1816.058109 -1827.139918 -1837.215830 -1693.440341
29513    gdb_29514                  Cc1coc2c1CCO2       3.17112    1.527640    1.051920   2.2184   74.45 -0.1838  0.0403  0.2242  1115.6279  0.137392 -421.848432 -421.840573 -421.839629 -421.881230  29.167 -1750.553072 -1760.731268 -1770.214184 -1634.994152
29514    gdb_29515                  Cc1coc2c1COC2       3.13393    1.504120    1.036080   1.6709   75.17 -0.2126  0.0195  0.2321  1123.7158  0.137315 -421.844633 -421.836827 -421.835883 -421.877209  28.857 -1748.169165 -1758.380619 -1767.863535 -1632.470939
29515    gdb_29516                  Cc1coc2c1NCC2       3.03440    1.553560    1.052700   1.4506   79.32 -0.1786  0.0291  0.2078  1132.4485  0.150261 -401.968820 -401.961017 -401.960073 -402.001102  29.841 -1813.826687 -1824.928576 -1835.004488 -1691.206408
29516    gdb_29517                  Cc1coc2c1OCC2       3.03757    1.587330    1.064820   0.5826   75.41 -0.1892  0.0238  0.2130  1107.6382  0.137405 -421.843953 -421.836133 -421.835188 -421.876572  29.062 -1747.742459 -1757.945128 -1767.427417 -1632.071215
29517    gdb_29518                  Cc1coc2c1OCO2       3.22625    1.605640    1.090580   1.0792   67.48 -0.1825  0.0246  0.2071  1052.0123  0.113111 -457.750593 -457.743045 -457.742101 -457.782707  27.945 -1552.824986 -1561.420605 -1569.717529 -1449.951788
29518    gdb_29519           c1c(c2c([nH]1)CCC2)N       2.98880    1.517420    1.030820   1.6818   83.51 -0.1688  0.0575  0.2263  1154.8475  0.162983 -382.110388 -382.102222 -382.101278 -382.142762  31.892 -1890.390943 -1902.153599 -1912.822507 -1761.090831
29519    gdb_29520           c1c(c2c([nH]1)NCC2)N       3.07859    1.532260    1.044680   0.7524   79.70 -0.1586  0.0624  0.2210  1122.5200  0.151479 -398.146068 -398.137939 -398.136995 -398.178385  31.530 -1764.176293 -1775.072986 -1785.148898 -1641.217787
29520    gdb_29521           c1c(c2c([nH]1)OCC2)N       3.15084    1.539600    1.051180   1.2676   75.24 -0.1596  0.0730  0.2326  1100.1745  0.138641 -418.023426 -418.015274 -418.014330 -418.055955  30.855 -1699.488272 -1709.481981 -1718.964897 -1583.400362
29521    gdb_29522           c1c(c2c([nH]1)COC2)N       3.11938    1.518210    1.036130   2.8820   76.05 -0.1799  0.0489  0.2288  1108.1692  0.138687 -418.021465 -418.013372 -418.012428 -418.054132  30.367 -1698.257727 -1708.288458 -1717.771375 -1582.256413
29522    gdb_29523           c1c(c2c([nH]1)CCN2)N       3.00108    1.573970    1.055020   1.6708   79.96 -0.1679  0.0546  0.2225  1116.0723  0.151655 -398.144253 -398.136191 -398.135247 -398.176495  31.353 -1763.037364 -1773.976101 -1784.052013 -1640.031795
29523    gdb_29524           c1c(c2c([nH]1)CCO2)N       3.02640    1.607490    1.068600   2.3110   76.23 -0.1715  0.0483  0.2198  1089.9177  0.138707 -418.019369 -418.011260 -418.010316 -418.051858  30.702 -1696.942468 -1706.963159 -1716.446075 -1580.829458
29524    gdb_29525           c1c(c2c([nH]1)OCO2)N       3.20581    1.626160    1.093500   1.2879   68.43 -0.1666  0.0478  0.2144  1034.3093  0.114598 -453.927928 -453.920209 -453.919265 -453.959835  29.385 -1503.229185 -1511.716872 -1520.013796 -1399.865902
29525    gdb_29526              c1c(c2c(o1)CCC2)N       3.03339    1.524680    1.038380   1.6690   79.03 -0.1860  0.0355  0.2215  1134.8029  0.150794 -401.979213 -401.971457 -401.970513 -402.011332  30.242 -1820.348388 -1831.479770 -1841.555682 -1697.625826
29526    gdb_29527              c1c(c2c(o1)NCC2)N       3.14172    1.542270    1.054010   1.3656   75.63 -0.1658  0.0503  0.2160  1101.1368  0.139377 -418.016577 -418.008896 -418.007952 -418.048532  29.908 -1695.190463 -1705.479728 -1714.962644 -1578.742363
29527    gdb_29528              c1c(c2c(o1)OCC2)N       3.20316    1.552480    1.062070   2.8328   70.96 -0.1754  0.0499  0.2254  1078.4820  0.126666 -437.892658 -437.885009 -437.884064 -437.924892  29.028 -1629.701114 -1639.121906 -1648.011199 -1520.165653
29528    gdb_29529              c1c(c2c(o1)COC2)N       3.17106    1.525190    1.044910   2.3818   71.76 -0.1975  0.0252  0.2227  1087.6281  0.126505 -437.888291 -437.880663 -437.879719 -437.920512  28.719 -1626.960782 -1636.394752 -1645.284672 -1517.417163
29529    gdb_29530              c1c(c2c(o1)CCN2)N       3.04476    1.579680    1.061370   0.9755   75.54 -0.1809  0.0343  0.2152  1097.2043  0.139441 -418.012120 -418.004464 -418.003520 -418.044151  29.695 -1692.393656 -1702.698608 -1712.181524 -1575.993246
29530    gdb_29531              c1c(c2c(o1)CCO2)N       3.06725    1.613250    1.074660   1.1221   71.87 -0.1849  0.0296  0.2145  1071.3782  0.126560 -437.886489 -437.878842 -437.877898 -437.918679  28.997 -1625.830011 -1635.252058 -1644.141978 -1516.266939
29531    gdb_29532              c1c(c2c(o1)OCO2)N       3.25897    1.633880    1.101710   1.6853   64.04 -0.1791  0.0315  0.2106  1015.0961  0.102295 -473.793883 -473.786517 -473.785573 -473.825598  27.857 -1431.385680 -1439.206324 -1446.910252 -1334.639479
29532    gdb_29533           c1c(c2c([nH]1)CCC2)O       3.01866    1.513130    1.031040   1.8767   79.13 -0.1782  0.0526  0.2308  1132.5010  0.150452 -401.988039 -401.980066 -401.979121 -402.020280  30.910 -1825.886783 -1836.881995 -1846.957280 -1703.240776
29533    gdb_29534           c1c(c2c([nH]1)NCC2)O       3.10906    1.528320    1.045120   1.9852   75.34 -0.1657  0.0576  0.2233  1099.9804  0.138957 -418.023498 -418.015559 -418.014615 -418.055691  30.547 -1699.533453 -1709.660821 -1719.143737 -1583.234700
29534    gdb_29535           c1c(c2c([nH]1)OCC2)O       3.18273    1.535360    1.051340   1.6032   70.91 -0.1665  0.0678  0.2343  1077.6984  0.126038 -437.900560 -437.892546 -437.891602 -437.933063  29.919 -1634.659690 -1643.851442 -1652.741362 -1525.293029
29535    gdb_29536           c1c(c2c([nH]1)COC2)O       3.15585    1.511370    1.035230   1.4882   71.73 -0.1894  0.0436  0.2330  1086.5973  0.126010 -437.898462 -437.890446 -437.889502 -437.931325  29.456 -1633.343176 -1642.533673 -1651.423593 -1524.202418
29536    gdb_29537           c1c(c2c([nH]1)CCN2)O       3.03206    1.568540    1.055900   2.4162   75.48 -0.1756  0.0499  0.2255  1093.9144  0.139279 -418.021303 -418.013549 -418.012605 -418.053242  30.242 -1698.156071 -1708.399528 -1717.882444 -1581.697930
29537    gdb_29538           c1c(c2c([nH]1)CCO2)O       3.05952    1.601150    1.068160   2.7604   71.71 -0.1781  0.0453  0.2234  1068.7394  0.126209 -437.896734 -437.888861 -437.887917 -437.928982  29.711 -1632.258841 -1641.539071 -1650.428991 -1522.732165
29538    gdb_29539           c1c(c2c([nH]1)OCO2)O       3.24345    1.620720    1.093820   1.5301   64.04 -0.1738  0.0442  0.2181  1012.4764  0.102014 -473.804580 -473.797025 -473.796081 -473.836411  28.402 -1438.098143 -1445.800189 -1453.504117 -1341.424734
29539    gdb_29540        [O-]C1=COC2=C1C[NH2+]C2       3.10805    1.531020    1.052780  13.1824   79.59 -0.1153 -0.0198  0.0955  1081.0301  0.126623 -437.810259 -437.802855 -437.801911 -437.842322  28.254 -1577.995000 -1587.569532 -1596.459452 -1468.352235
29540    gdb_29541                 CC1=CCc2n1ccc2       3.02039    1.739290    1.118990   1.8394   86.00 -0.1960  0.0051  0.2011  1072.0464  0.149878 -364.868479 -364.861038 -364.860094 -364.900069  29.683 -1887.537659 -1898.867334 -1908.943246 -1764.739168
29541    gdb_29542                 CC1=CCc2n1cnc2       3.07495    1.735990    1.125010   3.9833   81.02 -0.2131 -0.0079  0.2052  1049.3005  0.138836 -380.925159 -380.917947 -380.917003 -380.956645  28.188 -1774.500698 -1785.084892 -1794.567808 -1658.014320
29542    gdb_29543                 CC1=CCc2n1ccn2       3.11626    1.743950    1.133880   3.7399   80.77 -0.2099 -0.0068  0.2030  1044.7219  0.138525 -380.927301 -380.920055 -380.919110 -380.958785  28.420 -1775.844822 -1786.407681 -1795.889970 -1659.357189
29543    gdb_29544                  Cc1coc2n1ccn2       3.34691    1.761510    1.162460   4.6969   72.30 -0.2167  0.0089  0.2255   994.6697  0.115200 -416.851277 -416.844383 -416.843438 -416.882478  26.692 -1591.805845 -1600.811855 -1609.108151 -1488.255565
29544    gdb_29545                c1cn2c(coc2n1)N       3.39328    1.788480    1.174060   5.3546   68.85 -0.2085  0.0176  0.2261   961.0357  0.104235 -432.893900 -432.887135 -432.886191 -432.924864  26.565 -1469.947990 -1478.145768 -1485.849696 -1372.626364
29545    gdb_29546                c1cn2c(coc2n1)O       3.42174    1.797950    1.178640   4.8800   64.82 -0.2144  0.0158  0.2302   938.4045  0.091576 -452.768706 -452.762101 -452.761157 -452.799559  25.674 -1403.658567 -1411.068193 -1418.179125 -1313.004852
29546    gdb_29547              CC1=CCc2c1c[nH]c2       3.07194    1.592770    1.062650   1.6955   86.55 -0.1852  0.0180  0.2033  1115.0701  0.150223 -364.866004 -364.858415 -364.857471 -364.897661  30.322 -1885.984575 -1897.221378 -1907.297290 -1763.228126
29547    gdb_29548                 CC1=CCc2c1coc2       3.10237    1.589020    1.064590   1.1174   81.89 -0.2039 -0.0010  0.2028  1097.0051  0.137913 -384.732793 -384.725527 -384.724583 -384.764290  28.727 -1814.664412 -1825.215348 -1834.698264 -1698.545126
29548    gdb_29549             c1c2c(co1)C(=NC2)N       3.35329    1.593470    1.088440   1.7627   73.68 -0.2180 -0.0108  0.2072  1033.1258  0.116284 -416.843486 -416.836699 -416.835755 -416.874437  27.153 -1586.916923 -1595.990075 -1604.286999 -1483.209765
29549    gdb_29550                 CC1=CCn2c1ccc2       3.13379    1.650580    1.095860   1.6783   87.42 -0.1825 -0.0029  0.1797  1091.4016  0.150169 -364.869202 -364.861715 -364.860771 -364.900932  29.539 -1887.991348 -1899.292158 -1909.368070 -1765.280708
29550    gdb_29551                 CC1=CCn2c1ncc2       3.13372    1.716830    1.124640   3.4520   82.15 -0.2006 -0.0149  0.1857  1054.7933  0.138929 -380.928802 -380.921497 -380.920553 -380.960484  28.212 -1776.786713 -1787.312549 -1796.795465 -1660.423327
29551    gdb_29552                 CC1=CCn2c1cnc2       3.19625    1.645760    1.101260   3.8263   82.29 -0.2005 -0.0140  0.1865  1068.5197  0.139142 -380.926068 -380.918823 -380.917879 -380.957654  28.063 -1775.071104 -1785.634590 -1795.117506 -1658.647477
29552    gdb_29553              Cc1c[nH]cc(c1=O)C       2.34016    1.753810    1.014890   5.7944   83.32 -0.2071 -0.0061  0.2010  1161.2982  0.148622 -402.026151 -402.017412 -402.016468 -402.059343  32.692 -1849.802406 -1860.316946 -1870.392858 -1727.753160
29553    gdb_29554              Cc1c[nH]cc(c1=O)N       2.34774    1.807190    1.028690   5.4683   81.44 -0.1852 -0.0058  0.1795  1121.7977  0.138052 -418.077511 -418.069149 -418.068205 -418.110037  32.322 -1733.427097 -1743.289028 -1752.771944 -1617.337304
29554    gdb_29555              Cc1c[nH]cc(c1=O)O       2.37230    1.779850    1.023250   6.9538   76.63 -0.1981 -0.0087  0.1895  1109.0666  0.125140 -437.943594 -437.935297 -437.934353 -437.976155  31.541 -1661.663912 -1670.678079 -1679.567999 -1552.333647
29555    gdb_29556                 Cc1cocc(c1=O)C       2.35891    1.759470    1.020360   3.0041   78.09 -0.2344 -0.0310  0.2034  1142.0384  0.135974 -421.890042 -421.881533 -421.880589 -421.923125  31.389 -1776.663722 -1786.434037 -1795.916953 -1661.283642
29556    gdb_29557                 Cc1cocc(c1=O)N       2.36624    1.814130    1.034450   2.7307   76.18 -0.2087 -0.0305  0.1782  1102.5110  0.125333 -437.940443 -437.932293 -437.931349 -437.972885  31.069 -1659.686631 -1668.793042 -1677.682962 -1550.281692
29557    gdb_29558       CC1=COC=C([O-])C1=[NH2+]       2.34916    1.841850    1.039090   5.2172   80.19 -0.1805 -0.0446  0.1359  1093.8235  0.124683 -437.922461 -437.914305 -437.913360 -437.954785  31.188 -1648.402765 -1657.505410 -1666.394703 -1538.923779
29558    gdb_29559                 Cc1cocc(c1=O)O       2.38846    1.789590    1.029500   4.1540   71.51 -0.2277 -0.0338  0.1939  1089.2758  0.112584 -457.807106 -457.799096 -457.798152 -457.839543  30.063 -1588.287402 -1596.593112 -1604.890036 -1485.616890
29559    gdb_29560          c1c(c(=O)c(c[nH]1)N)N       2.35782    1.855480    1.041140   5.4428   79.27 -0.1743 -0.0067  0.1676  1084.3335  0.127431 -434.126888 -434.118840 -434.117896 -434.158828  31.974 -1615.807437 -1624.977226 -1633.867146 -1505.727298
29560    gdb_29561               NC1=CNC=C(O)C1=N       2.36623    1.825450    1.031700   5.5385   79.93 -0.1635  0.0042  0.1676  1088.7518  0.126509 -434.097942 -434.089624 -434.088679 -434.130198  32.551 -1597.643562 -1606.643923 -1615.533216 -1487.761716
29561    gdb_29562          c1c(c(=O)c(c[nH]1)O)N       2.38149    1.831660    1.036620   6.6412   74.67 -0.1806 -0.0093  0.1713  1070.4304  0.114407 -453.994148 -453.986144 -453.985200 -454.026149  31.293 -1544.782831 -1553.091678 -1561.388602 -1441.478534
29562    gdb_29563             c1c(c(=O)c(co1)N)N       2.37548    1.864540    1.047210   2.9047   73.99 -0.1990 -0.0312  0.1678  1065.0231  0.114659 -453.989099 -453.981259 -453.980315 -454.020981  30.743 -1541.614538 -1550.026296 -1558.323220 -1438.235568
29563    gdb_29564       NC1=COC=C([O-])C1=[NH2+]       2.35939    1.877730    1.048930   5.6916   77.47 -0.1799 -0.0476  0.1323  1060.4565  0.114142 -453.966985 -453.959149 -453.958205 -453.998927  30.554 -1527.737804 -1536.152072 -1544.448996 -1424.396484
29564    gdb_29565             c1c(c(=O)c(co1)O)N       2.39757    1.843320    1.043290   3.8200   69.52 -0.2064 -0.0341  0.1723  1050.5829  0.101828 -473.856862 -473.849150 -473.848206 -473.888740  29.833 -1470.905569 -1478.509095 -1486.213023 -1374.261653
29565    gdb_29566               OC1=CNC=C(O)C1=N       2.38705    1.804010    1.027490   6.9870   75.23 -0.1718  0.0024  0.1741  1074.6712  0.113464 -453.964075 -453.955670 -453.954726 -453.996777  31.783 -1525.911753 -1533.968968 -1542.265892 -1423.047340
29566    gdb_29567          c1c(c(=O)c(c[nH]1)O)O       2.40256    1.807420    1.031460   8.0947   69.94 -0.1907 -0.0115  0.1792  1057.2970  0.101436 -473.860315 -473.852328 -473.851384 -473.892447  30.573 -1473.072357 -1480.503319 -1488.207247 -1376.587829
29567    gdb_29568             c1c(c(=O)c(co1)O)O       2.41664    1.821460    1.038630   5.2747   64.91 -0.2212 -0.0369  0.1843  1036.9935  0.089050 -493.723542 -493.715950 -493.715006 -493.755461  28.860 -1399.517007 -1406.307282 -1413.418214 -1309.636383
29568    gdb_29569               Cc1c[nH]cc1C2CC2       2.77146    1.340380    0.962290   1.6216   86.02 -0.1956  0.0538  0.2494  1256.5677  0.172147 -366.041776 -366.032957 -366.032013 -366.075794  33.454 -1995.940467 -2008.182540 -2019.444444 -1861.294605
29569    gdb_29570                CC1=CNC=C1C1CN1       2.79436    1.354190    0.967760   2.9931   82.23 -0.2046  0.0446  0.2492  1225.7894  0.161084 -382.081548 -382.072862 -382.071918 -382.115687  32.400 -1872.293583 -1883.729935 -1894.398843 -1744.101025
29570    gdb_29571                CC1=CNC=C1C1CO1       2.86630    1.309390    0.958390   2.3252   79.47 -0.2018  0.0428  0.2445  1225.8084  0.148300 -401.965145 -401.956652 -401.955708 -401.998746  31.587 -1811.520592 -1822.189500 -1832.265412 -1689.727997
29571    gdb_29572               Cc1c[nH]cc1N2CC2       2.81061    1.450060    1.009760   2.0545   83.28 -0.1831  0.0543  0.2374  1187.6731  0.160351 -382.074882 -382.066253 -382.065309 -382.108237  32.661 -1868.110608 -1879.582728 -1890.251636 -1739.426083
29572    gdb_29573                  Cc1cocc1C2CC2       2.78794    1.333760    0.962660   1.0700   81.42 -0.2129  0.0279  0.2408  1241.6229  0.159918 -385.910420 -385.901949 -385.901004 -385.944070  31.857 -1925.784333 -1937.356226 -1948.024507 -1797.645113
29573    gdb_29574                CC1=COC=C1C1CN1       2.81410    1.343490    0.966640   1.6316   77.77 -0.2218  0.0189  0.2407  1212.7466  0.148731 -401.949340 -401.940976 -401.940032 -401.983210  30.863 -1801.602812 -1812.352669 -1822.428581 -1679.979017
29574    gdb_29575                CC1=COC=C1C1CO1       2.87965    1.312440    0.960680   2.1909   74.73 -0.2199  0.0177  0.2377  1207.4068  0.135906 -421.832221 -421.824020 -421.823076 -421.865659  30.072 -1740.380524 -1750.344112 -1759.827028 -1625.223210
29575    gdb_29576                  Cc1cocc1N2CC2       2.82792    1.446260    1.009850   1.4749   78.76 -0.2015  0.0293  0.2308  1171.8131  0.148147 -401.943515 -401.935256 -401.934311 -401.976638  30.969 -1797.947572 -1808.763317 -1818.838602 -1675.855028
29576    gdb_29577           c1c(c(c[nH]1)N)C2CC2       2.85932    1.354220    0.973340   1.6834   82.64 -0.1729  0.0558  0.2287  1220.5345  0.161337 -382.085974 -382.077314 -382.076369 -382.119412  33.408 -1875.070938 -1886.523605 -1897.191885 -1746.438496
29577    gdb_29578                NC1=CNC=C1C1CN1       2.88265    1.370590    0.980620   3.1711   78.92 -0.1802  0.0458  0.2260  1188.3845  0.150254 -398.125550 -398.117023 -398.116079 -398.159165  32.352 -1751.301063 -1761.948008 -1772.023920 -1629.157064
29578    gdb_29579                NC1=CNC=C1C1CO1       2.94592    1.311220    0.964380   2.3202   76.09 -0.1820  0.0441  0.2262  1196.0576  0.137248 -418.007975 -417.999517 -417.998572 -418.041451  31.612 -1689.792631 -1699.594321 -1709.076610 -1574.298972
29579    gdb_29580           c1c(c(c[nH]1)N2CC2)N       2.90282    1.454920    1.022120   1.4604   79.83 -0.1722  0.0576  0.2298  1155.1106  0.149433 -398.118934 -398.110363 -398.109419 -398.152200  32.645 -1747.149463 -1757.768798 -1767.844710 -1624.786463
29580    gdb_29581              c1c(c(co1)N)C2CC2       2.87832    1.349330    0.974010   1.8229   78.12 -0.1921  0.0318  0.2238  1204.6688  0.149168 -401.954999 -401.946741 -401.945797 -401.988283  31.663 -1805.153885 -1815.970258 -1826.046170 -1683.162371
29581    gdb_29582                NC1=COC=C1C1CN1       2.92982    1.385930    0.992430   2.3063   74.22 -0.2000  0.0187  0.2187  1159.5523  0.138018 -417.993227 -417.985055 -417.984111 -418.027012  30.665 -1680.538128 -1690.519286 -1700.002202 -1565.238369
29582    gdb_29583                NC1=COC=C1C1CO1       2.95997    1.317150    0.968080   2.4876   71.42 -0.2008  0.0207  0.2215  1176.2222  0.125025 -437.875379 -437.867315 -437.866371 -437.908598  29.930 -1618.858386 -1628.018762 -1636.908682 -1509.941021
29583    gdb_29584              c1c(c(co1)N2CC2)N       2.92488    1.454790    1.023960   1.3073   75.40 -0.1925  0.0344  0.2269  1137.3379  0.137470 -417.988066 -417.980033 -417.979089 -418.020854  30.727 -1677.299554 -1687.367936 -1696.850852 -1561.374169
29584    gdb_29585           c1c(c(c[nH]1)O)C2CC2       2.91999    1.372150    0.984820   1.8580   78.43 -0.1851  0.0483  0.2333  1188.9834  0.148952 -401.964432 -401.956057 -401.955113 -401.997749  32.239 -1811.073178 -1821.816132 -1831.892044 -1689.102371
29585    gdb_29586                OC1=CNC=C1C1CN1       2.95762    1.388500    0.996280   1.9784   74.87 -0.1934  0.0370  0.2304  1154.6564  0.138032 -418.003877 -417.995730 -417.994786 -418.036885  31.100 -1687.221099 -1697.217945 -1706.700861 -1571.433766
29586    gdb_29587                OC1=CNC=C1C1CO1       2.98671    1.306330    0.963120   1.6901   72.01 -0.1948  0.0358  0.2306  1176.8650  0.124609 -437.885268 -437.876939 -437.875995 -437.918793  30.674 -1625.063822 -1634.057909 -1642.947829 -1516.338475
29587    gdb_29588           c1c(c(c[nH]1)O)N2CC2       2.98248    1.374410    1.015580   3.0771   76.13 -0.1855  0.0413  0.2268  1156.9497  0.137175 -417.997024 -417.988887 -417.987943 -418.030579  31.103 -1682.920780 -1692.923901 -1702.406817 -1567.476694
29588    gdb_29589                Cc1c[nH]cc1CC#C       2.86272    1.217960    0.963660   2.2215   83.94 -0.2018  0.0450  0.2468  1247.7956  0.147151 -364.820562 -364.811432 -364.810488 -364.854697  34.057 -1857.469311 -1867.739123 -1877.815035 -1736.267830
29589    gdb_29590                Cc1c[nH]cc1CC#N       2.88974    1.226400    0.965840   5.2291   78.94 -0.2151  0.0293  0.2443  1218.4691  0.137047 -380.930426 -380.921708 -380.920764 -380.964449  31.809 -1777.805788 -1787.444954 -1796.927870 -1662.911400
29590    gdb_29591                   Cc1cocc1CC#C       2.89946    1.219360    0.963430   0.7006   79.27 -0.2199  0.0207  0.2406  1228.4809  0.134853 -384.688567 -384.679770 -384.678826 -384.722455  32.458 -1786.912199 -1796.502419 -1805.985335 -1672.293287
29591    gdb_29592                   Cc1cocc1CC#N       2.93864    1.227450    0.964150   3.3579   74.36 -0.2337  0.0054  0.2392  1199.4955  0.124688 -400.796919 -400.788526 -400.787582 -400.830618  30.283 -1706.299882 -1715.254436 -1724.144356 -1597.939746
29592    gdb_29593                C#CCc1c[nH]cc1N       3.07105    1.234300    0.973790   2.0022   80.73 -0.1767  0.0467  0.2234  1207.4822  0.136414 -380.865860 -380.856961 -380.856017 -380.899330  33.894 -1737.290042 -1746.815629 -1756.298545 -1622.048642
29593    gdb_29594            c1c(c(c[nH]1)N)CC#N       3.08995    1.245720    0.978650   4.6220   75.67 -0.1906  0.0304  0.2210  1177.2802  0.126233 -396.975577 -396.967060 -396.966116 -397.009014  31.670 -1657.534276 -1666.410390 -1675.300310 -1548.649541
29594    gdb_29595                   C#CCc1cocc1N       3.11050    1.235370    0.974750   1.1979   76.18 -0.1955  0.0244  0.2198  1187.8286  0.124270 -400.734294 -400.725823 -400.724879 -400.767473  32.113 -1667.002131 -1675.907739 -1684.797659 -1558.315690
29595    gdb_29596               c1c(c(co1)N)CC#N       3.14378    1.247120    0.977650   2.2632   71.19 -0.2090  0.0082  0.2173  1158.0072  0.113964 -416.842482 -416.834349 -416.833405 -416.875629  30.008 -1586.286904 -1594.515429 -1602.812353 -1483.957756
29596    gdb_29597                C#CCc1c[nH]cc1O       3.29402    1.260350    0.972040   2.2183   76.77 -0.1883  0.0396  0.2279  1175.1228  0.124038 -400.744784 -400.736260 -400.735316 -400.777874  32.586 -1673.584701 -1682.457051 -1691.346971 -1564.842411
29597    gdb_29598            c1c(c(c[nH]1)O)CC#N       3.18093    1.171440    0.860640   5.4038   71.36 -0.2049  0.0348  0.2397  1245.5038  0.113329 -416.852502 -416.843992 -416.843048 -416.886619  30.909 -1592.574544 -1600.566499 -1608.863423 -1490.854080
29598    gdb_29599                Cc1c[nH]cc1CC=O       2.91765    1.198450    0.931540   4.2608   79.99 -0.2085 -0.0138  0.1946  1253.7595  0.147260 -402.001490 -401.992406 -401.991461 -402.036258  32.719 -1834.327406 -1844.625456 -1854.700741 -1713.267115
29599    gdb_29600                Cc1c[nH]cc1NC=O       2.94706    1.281990    0.898360   3.2021   78.64 -0.1936  0.0195  0.2131  1247.1338  0.137137 -418.074999 -418.066329 -418.065385 -418.108603  31.935 -1731.850794 -1741.519453 -1751.002369 -1616.437456
29600    gdb_29601                 CC1=CNC=C1OC=N       3.12561    1.144060    0.860680   4.7112   78.80 -0.2097  0.0238  0.2335  1311.9383  0.136178 -418.038775 -418.029860 -418.028916 -418.073238  32.044 -1709.119908 -1718.634827 -1728.117743 -1594.245600
29601    gdb_29602                Cc1c[nH]cc1OC=O       3.11243    1.143820    0.866810   5.3540   73.39 -0.2197  0.0073  0.2270  1280.8409  0.123944 -437.942428 -437.933714 -437.932770 -437.976723  30.981 -1660.932237 -1669.684732 -1678.574652 -1552.690072
29602    gdb_29603                   Cc1cocc1CC=O       2.94586    1.192620    0.927810   1.7408   75.17 -0.2261 -0.0275  0.1986  1239.0978  0.134866 -421.868759 -421.859962 -421.859018 -421.903442  31.207 -1763.308448 -1772.898040 -1782.380956 -1648.932382
29603    gdb_29604                   Cc1cocc1NC=N       2.94917    1.286790    0.900920   3.5259   78.56 -0.1961  0.0185  0.2147  1251.9244  0.136916 -418.039764 -418.031166 -418.030222 -418.073229  31.724 -1709.740514 -1719.454354 -1728.937270 -1594.239953
29604    gdb_29605                   Cc1cocc1NC=O       2.96825    1.290250    0.904400   4.2128   73.70 -0.2117  0.0026  0.2142  1225.3559  0.124686 -437.941730 -437.933372 -437.932428 -437.975111  30.422 -1660.494236 -1669.470124 -1678.360044 -1551.678527
29605    gdb_29606                 CC1=COC=C1OC=N       3.16202    1.140630    0.856030   2.3231   74.44 -0.2259  0.0056  0.2315  1298.7041  0.123876 -437.905172 -437.896642 -437.895698 -437.939214  30.426 -1637.553761 -1646.421719 -1655.311639 -1529.152837
29606    gdb_29607                   Cc1cocc1OC=O       3.14188    1.138820    0.861830   3.0944   69.19 -0.2371 -0.0070  0.2301  1268.5777  0.111569 -457.807882 -457.799522 -457.798577 -457.841775  29.421 -1588.774349 -1596.860430 -1605.156727 -1487.017490
29607    gdb_29608            c1c(c(c[nH]1)N)CC=O       3.11888    1.251100    0.958910   3.8629   77.09 -0.1803 -0.0188  0.1615  1195.4573  0.136392 -418.045332 -418.036420 -418.035476 -418.079346  32.751 -1713.234484 -1722.751286 -1732.234202 -1598.078425
29608    gdb_29609            c1c(c(c[nH]1)NC=O)N       2.97607    1.296500    0.907430   4.4658   74.81 -0.1923  0.0242  0.2165  1213.6111  0.126360 -434.119586 -434.110970 -434.110026 -434.153899  31.328 -1611.225366 -1620.038730 -1628.928650 -1502.634306
29609    gdb_29610                 NC1=CNC=C1OC=N       3.22184    1.153580    0.882270   4.0170   74.80 -0.1878  0.0262  0.2140  1267.6347  0.125181 -434.082477 -434.073651 -434.072707 -434.117085  32.039 -1587.939135 -1596.620722 -1605.510642 -1479.533190
29610    gdb_29611            c1c(c(c[nH]1)OC=O)N       3.22885    1.152450    0.884110   5.0801   69.74 -0.1939  0.0077  0.2016  1239.9200  0.112966 -453.986078 -453.977472 -453.976528 -454.020186  31.016 -1539.718833 -1547.649920 -1555.946844 -1437.736698
29611    gdb_29612               c1c(c(co1)N)CC=O       3.20346    1.240670    0.950790   1.7103   72.13 -0.1958 -0.0321  0.1638  1181.8075  0.124012 -437.912975 -437.904392 -437.903448 -437.946846  31.265 -1642.450214 -1651.284913 -1660.174833 -1533.941985
29612    gdb_29613               c1c(c(co1)NC=N)N       2.99048    1.301710    0.910400   3.6053   75.01 -0.1947  0.0198  0.2146  1217.0527  0.126354 -434.083748 -434.075410 -434.074465 -434.116891  31.084 -1588.736699 -1597.724510 -1606.613803 -1479.411453
29613    gdb_29614               c1c(c(co1)NC=O)N       3.00905    1.303530    0.913160   4.7002   70.16 -0.2102  0.0046  0.2148  1191.4298  0.114031 -453.985703 -453.977548 -453.976603 -454.018823  29.874 -1539.483517 -1547.697610 -1555.993907 -1436.881403
29614    gdb_29615                 NC1=COC=C1OC=N       3.26357    1.146800    0.869340   1.5093   70.93 -0.2056  0.0100  0.2156  1260.8075  0.113036 -453.949151 -453.940818 -453.939873 -453.982873  30.323 -1516.546808 -1524.649205 -1532.945501 -1414.322455
29615    gdb_29616               c1c(c(co1)OC=O)N       3.25425    1.146480    0.876340   2.9578   65.78 -0.2126 -0.0059  0.2067  1229.6857  0.100698 -473.851959 -473.843788 -473.842844 -473.885571  29.340 -1467.828892 -1475.144392 -1482.848320 -1372.273077
29616    gdb_29617            c1c(c(c[nH]1)O)CC=O       2.94072    1.122060    0.878340   4.9728   72.76 -0.2012 -0.0064  0.1949  1275.1601  0.123600 -437.922732 -437.913859 -437.912915 -437.957877  31.824 -1648.572820 -1657.225541 -1666.115461 -1540.864037
29617    gdb_29618            c1c(c(c[nH]1)O)NC=N       3.02568    1.291790    0.905290   2.2659   75.89 -0.1778  0.0364  0.2142  1217.9350  0.125577 -434.093517 -434.084689 -434.083744 -434.127117  32.508 -1594.866834 -1603.547166 -1612.436459 -1485.828360
29618    gdb_29619            c1c(c(c[nH]1)O)NC=O       3.04349    1.295650    0.908770   4.1906   71.02 -0.1948  0.0211  0.2160  1190.8587  0.113439 -453.996593 -453.988065 -453.987121 -454.029979  31.122 -1546.317090 -1554.297122 -1562.594046 -1443.881894
29619    gdb_29620                 OC1=CNC=C1OC=N       3.25054    1.423060    1.009830   2.6784   71.28 -0.1835  0.0030  0.1865  1103.9219  0.113883 -453.969269 -453.961529 -453.960585 -454.001887  29.539 -1529.171035 -1537.645544 -1545.942468 -1426.253911
29620    gdb_29621            c1c(c(c[nH]1)OC=O)O       3.27557    1.144760    0.876400   4.3772   65.87 -0.2086 -0.0024  0.2062  1227.8299  0.100615 -473.862907 -473.854667 -473.853723 -473.896351  29.832 -1474.698861 -1481.971063 -1489.674991 -1379.037624
29621    gdb_29622                 OC1=COC=C1OC=N       3.30581    1.419370    1.000030   3.5924   67.09 -0.2014 -0.0135  0.1879  1090.4393  0.101588 -473.835795 -473.828428 -473.827484 -473.868578  27.743 -1457.685837 -1465.505854 -1473.209782 -1361.609816
29622    gdb_29623               c1c(c(co1)OC=O)O       3.30922    1.140660    0.871840   1.6887   61.93 -0.2287 -0.0172  0.2115  1214.5986  0.088295 -493.727391 -493.719542 -493.718597 -493.760526  28.125 -1401.932290 -1408.561295 -1415.671599 -1312.814716
29623    gdb_29624               CN1C(=N)C=CN=C1O       2.40959    1.971160    1.091530   1.4413   75.85 -0.2087 -0.0213  0.1874  1046.5954  0.127163 -434.125264 -434.117494 -434.116550 -434.157651  29.503 -1614.788362 -1624.132599 -1633.022519 -1504.988720
29624    gdb_29625               CN1C(=N)C=NC=C1O       2.34287    1.980420    1.080380   3.0152   77.91 -0.1953 -0.0366  0.1587  1053.9338  0.126009 -434.098583 -434.090588 -434.089644 -434.131116  30.299 -1598.045795 -1607.248842 -1616.138762 -1488.337769
29625    gdb_29626               CN1C(=N)N=CN=C1C       2.44792    1.925150    1.092230   3.4238   78.68 -0.2272 -0.0482  0.1790  1073.0942  0.138236 -414.241028 -414.232828 -414.231883 -414.274047  30.332 -1675.160376 -1685.123336 -1694.605625 -1559.019755
29626    gdb_29627               CN1C(=N)N=CN=C1O       2.47930    1.996090    1.113430   3.1623   71.09 -0.2298 -0.0364  0.1934  1014.5840  0.115635 -450.185619 -450.177964 -450.177019 -450.218087  28.345 -1504.057497 -1512.584717 -1520.881013 -1400.686057
29627    gdb_29628                 Cc1cccc(=O)n1C       2.31828    1.881530    1.052260   4.2031   83.54 -0.2057 -0.0313  0.1744  1118.5482  0.148784 -402.029068 -402.020670 -402.019726 -402.062228  31.608 -1851.632849 -1862.361371 -1872.437283 -1729.563524
29628    gdb_29629                 Cn1c(cccc1=O)N       2.34146    1.924540    1.064710   5.2497   80.82 -0.1915 -0.0169  0.1746  1083.0415  0.138151 -418.082113 -418.074077 -418.073133 -418.114302  31.399 -1736.314893 -1746.381392 -1755.864308 -1620.013630
29629    gdb_29630                 Cn1c(cccc1=O)O       2.34822    1.940950    1.069770   4.9378   76.04 -0.2024 -0.0230  0.1794  1061.2140  0.125567 -437.961477 -437.953529 -437.952585 -437.993897  30.266 -1672.885656 -1682.118823 -1691.008743 -1563.466911
29630    gdb_29631                 Cc1nccc(=O)n1C       2.38533    1.905290    1.073460   2.8619   78.16 -0.2336 -0.0400  0.1935  1085.2675  0.137185 -418.088039 -418.079760 -418.078816 -418.121174  30.554 -1740.033511 -1749.947526 -1759.430442 -1624.325872
29631    gdb_29632                 Cn1c(=O)ccnc1N       2.41428    1.951590    1.087630   4.0879   75.27 -0.2183 -0.0233  0.1950  1049.0147  0.126961 -434.148292 -434.140460 -434.139516 -434.180378  30.111 -1629.238640 -1638.543971 -1647.433891 -1519.250117
29632    gdb_29633                 Cc1cncc(=O)n1C       2.33021    1.914330    1.064970   4.6086   79.77 -0.2195 -0.0531  0.1664  1091.6297  0.136977 -418.072425 -418.064150 -418.063206 -418.105426  30.659 -1730.235586 -1740.152110 -1749.635027 -1614.443860
29633    gdb_29634                 Cn1c(cncc1=O)N       2.35378    1.959870    1.078060   5.7656   77.42 -0.2039 -0.0403  0.1636  1055.9996  0.126236 -434.124773 -434.116834 -434.115889 -434.156952  30.451 -1614.480256 -1623.718443 -1632.607736 -1504.550091
29634    gdb_29635                 Cc1ncnc(=O)n1C       2.45931    1.927670    1.095470   5.1450   73.07 -0.2591 -0.0584  0.2007  1053.2244  0.125380 -434.143509 -434.135262 -434.134318 -434.177058  29.566 -1626.237264 -1635.282179 -1644.172099 -1517.166787
29635    gdb_29636                 Cn1c(ncnc1=O)N       2.48618    1.979230    1.110220   6.5683   70.12 -0.2457 -0.0352  0.2105  1016.7071  0.115067 -450.207273 -450.199392 -450.198448 -450.239624  29.314 -1517.645577 -1526.030979 -1534.327903 -1414.200718
29636    gdb_29637                 Cc1ccnc(=O)n1C       2.39791    1.897200    1.073420   6.2065   78.78 -0.2271 -0.0494  0.1776  1086.0579  0.136910 -418.081226 -418.072853 -418.071909 -418.114991  30.603 -1735.758292 -1745.613321 -1755.096237 -1620.445984
29637    gdb_29638                 Cn1c(ccnc1=O)N       2.42028    1.944260    1.086390   7.4856   75.86 -0.2140 -0.0295  0.1845  1050.2335  0.126337 -434.137939 -434.129958 -434.129013 -434.170253  30.504 -1622.742039 -1631.953871 -1640.843164 -1512.896589
29638    gdb_29639              CN1C(=N)OC(C)=C1C       2.31662    1.661980    0.985610   3.6617   81.66 -0.1772  0.0408  0.2180  1211.8047  0.158035 -419.250866 -419.240988 -419.240044 -419.286102  35.013 -1841.866299 -1852.554033 -1863.222941 -1714.106094
29639    gdb_29640              CN1C(=N)OC(C)=C1O       2.38780    1.667600    0.996870   3.3378   74.42 -0.1804  0.0401  0.2205  1161.9786  0.134395 -455.170505 -455.160915 -455.159970 -455.205050  33.870 -1655.105816 -1664.196539 -1673.678827 -1540.026940
29640    gdb_29641              CN1C(=N)OC(N)=C1C       2.35415    1.665930    0.992910   2.8573   77.58 -0.1785  0.0403  0.2188  1179.6738  0.147279 -435.297200 -435.287565 -435.286620 -435.331976  34.605 -1722.337130 -1732.288168 -1742.363452 -1600.665645
29641    gdb_29642              CN1C(=N)OC(N)=C1N       2.41132    1.673070    1.001640   3.5912   74.26 -0.1708  0.0534  0.2242  1148.8150  0.136971 -451.342388 -451.333150 -451.332206 -451.376162  33.969 -1602.088835 -1611.399814 -1620.882730 -1486.165960
29642    gdb_29643              CN1C(=N)OC(N)=C1O       2.45077    1.672590    1.005790   3.5505   70.06 -0.1756  0.0567  0.2324  1127.4601  0.124371 -471.220012 -471.210815 -471.209870 -471.255333  32.953 -1537.567732 -1546.015886 -1554.905179 -1429.353178
29643    gdb_29644              CN1C(=N)OC(O)=C1C       2.35194    1.682780    0.994840   2.7777   73.42 -0.1754  0.0491  0.2244  1156.3630  0.134473 -455.171754 -455.162189 -455.161245 -455.206356  33.887 -1655.889574 -1664.995985 -1674.478901 -1540.846467
29644    gdb_29645              CN1C(=N)OC(O)=C1N       2.39720    1.688610    1.002430   3.5483   69.85 -0.1713  0.0487  0.2200  1127.1771  0.123835 -471.214416 -471.205089 -471.204145 -471.248555  33.405 -1534.056192 -1542.422770 -1551.312690 -1425.099922
29645    gdb_29646              CN1C(=N)OC(O)=C1O       2.42578    1.693780    1.006410   3.5753   65.66 -0.1750  0.0411  0.2161  1105.4664  0.111241 -491.089744 -491.080556 -491.079612 -491.124131  32.537 -1468.094329 -1475.659577 -1483.956501 -1366.031245
29646    gdb_29647          Cc1c(n(c(=O)[nH]1)C)C       2.35599    1.610580    0.974090   4.0028   80.20 -0.1790  0.0484  0.2274  1216.6392  0.158835 -419.285935 -419.276127 -419.275183 -419.320282  35.161 -1863.872412 -1874.604071 -1885.272979 -1735.554352
29647    gdb_29648          Cc1c(n(c(=O)[nH]1)C)N       2.39736    1.620080    0.981720   4.7632   76.71 -0.1710  0.0551  0.2261  1187.2001  0.147700 -435.329486 -435.319624 -435.318680 -435.363952  35.069 -1742.596886 -1752.405479 -1762.481391 -1620.730873
29648    gdb_29649          Cc1c(n(c(=O)[nH]1)C)O       2.42045    1.619630    0.984970   3.6174   72.74 -0.1806  0.0467  0.2273  1166.8476  0.134957 -455.206190 -455.196507 -455.195563 -455.240482  34.191 -1677.498474 -1686.530839 -1696.013755 -1562.260839
29649    gdb_29650            Cc1c([nH]c(=O)n1C)N       2.37421    1.624690    0.979990   4.7397   76.23 -0.1721  0.0537  0.2258  1184.5236  0.147881 -435.328700 -435.319002 -435.318057 -435.362907  34.889 -1742.103663 -1752.015168 -1762.090453 -1620.075126
29650    gdb_29651            Cn1c(c([nH]c1=O)N)N       2.44564    1.621680    0.988710   4.1243   72.63 -0.1688  0.0609  0.2297  1154.4397  0.137029 -451.374166 -451.364574 -451.363629 -451.408329  34.535 -1622.029816 -1631.118657 -1640.600945 -1506.351042
29651    gdb_29652            Cn1c(c([nH]c1=O)N)O       2.47900    1.624920    0.993070   4.2635   68.49 -0.1738  0.0573  0.2311  1132.8127  0.124645 -471.252126 -471.242760 -471.241816 -471.286275  33.434 -1557.719556 -1566.061661 -1574.951581 -1448.769561
29652    gdb_29653            Cc1c([nH]c(=O)n1C)O       2.39308    1.623860    0.982140   3.5827   72.01 -0.1810  0.0457  0.2267  1161.8257  0.135024 -455.204917 -455.195365 -455.194421 -455.238977  34.110 -1676.699655 -1685.814224 -1695.297140 -1561.316438
29653    gdb_29654            Cn1c(c([nH]c1=O)O)N       2.43016    1.636100    0.989680   4.0129   68.42 -0.1722  0.0454  0.2176  1132.1165  0.124302 -471.247475 -471.238091 -471.237147 -471.281345  33.686 -1554.801012 -1563.131822 -1572.021742 -1445.675942
29654    gdb_29655            Cn1c(c([nH]c1=O)O)O       2.45071    1.643660    0.993420   4.0428   64.34 -0.1761  0.0383  0.2144  1110.8070  0.111771 -491.123384 -491.114228 -491.113284 -491.157049  32.785 -1489.203731 -1496.789060 -1505.085984 -1386.687586
29655    gdb_29656               Cc1c(oc(=O)n1C)C       2.33246    1.664080    0.989210   5.0282   76.09 -0.1992  0.0345  0.2337  1190.2614  0.146462 -439.160548 -439.151056 -439.150112 -439.194791  33.631 -1797.461880 -1807.503279 -1817.579191 -1675.816123
29656    gdb_29657             Cc1c(n(c(=O)o1)C)N       2.37192    1.675840    0.997150   5.6190   72.73 -0.1899  0.0433  0.2332  1160.6060  0.135554 -455.204165 -455.194766 -455.193822 -455.238275  33.369 -1676.227769 -1685.438346 -1694.921262 -1560.875927
29657    gdb_29658               Cc1c(oc(=O)n1C)N       2.37044    1.668110    0.996570   4.0398   72.05 -0.2011  0.0338  0.2348  1158.1625  0.135604 -455.206967 -455.197669 -455.196725 -455.240906  33.269 -1677.986049 -1687.260004 -1696.742920 -1562.526903
29658    gdb_29659               Cn1c(c(oc1=O)N)N       2.41936    1.679020    1.005120   4.7034   68.71 -0.1889  0.0465  0.2354  1127.5183  0.125115 -471.251915 -471.242909 -471.241965 -471.285443  32.717 -1557.587152 -1566.155160 -1575.045080 -1448.247474
29659    gdb_29660               Cn1c(c(oc1=O)N)O       2.44614    1.683700    1.009060   4.3624   64.72 -0.1948  0.0474  0.2422  1106.4340  0.112725 -491.129279 -491.120508 -491.119564 -491.162746  31.628 -1492.902897 -1500.729817 -1509.026741 -1390.262505
29660    gdb_29661               Cc1c(oc(=O)n1C)O       2.35939    1.689680    0.997660   3.6954   67.99 -0.1923  0.0479  0.2401  1135.3488  0.122731 -475.082250 -475.072903 -475.071959 -475.116471  32.622 -1611.995947 -1620.350602 -1629.240522 -1503.451323
29661    gdb_29662               Cn1c(c(oc1=O)O)N       2.39459    1.698880    1.005550   4.4517   64.40 -0.1890  0.0450  0.2340  1106.3991  0.111813 -491.124584 -491.115323 -491.114379 -491.158910  32.272 -1489.956742 -1497.476182 -1505.773106 -1387.855380
29662    gdb_29663               CN1C(=N)OC=C1C#C       3.41942    1.353340    0.975520   2.8185   79.01 -0.1946 -0.0220  0.1726  1140.1704  0.111619 -416.798635 -416.789922 -416.788978 -416.832841  31.348 -1558.772517 -1566.637087 -1574.934011 -1457.107901
29663    gdb_29664               CN1C(=N)OC=C1C#N       3.41576    1.359290    0.978430   1.5896   72.92 -0.2169 -0.0471  0.1699  1113.7721  0.101296 -432.900348 -432.891966 -432.891022 -432.934866  29.193 -1473.994168 -1481.177264 -1488.881192 -1378.902709
29664    gdb_29665             Cn1c(c[nH]c1=O)C#C       3.41328    1.347810    0.972190   2.9724   78.53 -0.1951 -0.0130  0.1821  1137.3250  0.112518 -416.838784 -416.830186 -416.829242 -416.872025  31.435 -1583.966375 -1591.903109 -1600.200033 -1481.696214
29665    gdb_29666                Cn1c(coc1=O)C#C       3.45052    1.354220    0.978540   4.2649   73.25 -0.2168 -0.0287  0.1881  1118.0486  0.100040 -436.707980 -436.699662 -436.698718 -436.741167  29.935 -1514.156627 -1521.380510 -1529.084438 -1418.590144
29666    gdb_29667                Cn1c(coc1=O)C#N       3.43861    1.360660    0.980950   0.4317   67.40 -0.2430 -0.0540  0.1890  1092.3961  0.089774 -452.808956 -452.801004 -452.800060 -452.841999  27.785 -1428.915804 -1435.480176 -1442.591108 -1339.636334
29667    gdb_29668               CN1C(=N)OC=C1C=O       3.20362    1.403310    0.981840   2.6004   73.94 -0.2116 -0.0655  0.1462  1122.5623  0.112478 -453.979688 -453.971351 -453.970407 -454.013174  29.694 -1535.709051 -1543.808937 -1552.105861 -1433.336605
29668    gdb_29669             Cn1c(c[nH]c1=O)C=O       3.18843    1.412190    0.984730   3.8138   73.15 -0.2155 -0.0538  0.1616  1113.8801  0.113412 -454.021573 -454.013313 -454.012368 -454.054721  29.609 -1561.992265 -1570.140470 -1578.436766 -1459.407721
29669    gdb_29670                Cn1c(coc1=O)C=O       3.22809    1.417440    0.991070   2.5685   67.74 -0.2368 -0.0710  0.1658  1094.5678  0.100734 -473.888600 -473.880531 -473.879587 -473.921739  28.372 -1490.821449 -1498.200955 -1505.904883 -1394.968822
29670    gdb_29671               CN1C(=O)NC=CC1=N       2.36541    1.987340    1.087260   3.9575   75.01 -0.2267 -0.0260  0.2007  1048.9562  0.127323 -434.144299 -434.136433 -434.135489 -434.176742  29.673 -1626.732996 -1636.016992 -1644.906912 -1516.968495
29671    gdb_29672               CN1C(=O)OC=CC1=N       2.40288    2.001910    1.099540   3.3673   70.52 -0.2527 -0.0392  0.2135  1026.5904  0.114397 -454.010002 -454.002283 -454.001339 -454.042515  28.510 -1554.731359 -1563.219045 -1571.515969 -1451.748347
29672    gdb_29673               CN1C(=N)NC=CC1=O       2.35739    1.985890    1.085150   4.9907   75.05 -0.2270 -0.0299  0.1971  1050.4318  0.126819 -434.136462 -434.128502 -434.127557 -434.168940  30.063 -1621.815208 -1631.040218 -1639.929511 -1512.072669
29673    gdb_29674               CN1C(=N)NC=NC1=O       2.42906    2.009890    1.107430   5.4817   70.38 -0.2513 -0.0423  0.2091  1018.5625  0.115233 -450.195049 -450.187234 -450.186290 -450.227681  28.757 -1509.974907 -1518.401725 -1526.698649 -1406.706378
29674    gdb_29675               CN1C(=N)OC=CC1=N       2.38559    1.993210    1.093300   3.2579   76.05 -0.2353 -0.0328  0.2025  1048.0240  0.126286 -434.102492 -434.094502 -434.093558 -434.135498  29.705 -1600.498728 -1609.704912 -1618.594832 -1491.087513
29675    gdb_29676               CN1C(=N)OC=CC1=O       2.39577    1.997510    1.096750   2.8322   70.55 -0.2486 -0.0440  0.2046  1027.9139  0.114060 -454.005867 -453.998110 -453.997166 -454.038375  28.716 -1552.136609 -1560.600450 -1568.897374 -1449.150459
29676    gdb_29677               CN1C(=N)OC=NC1=N       2.45287    2.017860    1.114810   2.3121   71.66 -0.2450 -0.0455  0.1995  1016.6483  0.114682 -450.165915 -450.158004 -450.157060 -450.199341  28.564 -1491.693059 -1500.059637 -1508.356561 -1388.922773
29677    gdb_29678               CN1C(=N)OC=NC1=O       2.46180    2.026180    1.119190   3.1100   66.02 -0.2667 -0.0574  0.2093   996.6315  0.102400 -470.065871 -470.058209 -470.057265 -470.098558  27.592 -1441.185488 -1448.819762 -1456.523690 -1344.689036
29678    gdb_29679             Cn1c(=O)cc[nH]c1=O       2.37379    1.989140    1.089620   3.6816   69.62 -0.2477 -0.0374  0.2103  1029.6836  0.114872 -454.047912 -454.040094 -454.039150 -454.080581  28.755 -1578.520225 -1586.945788 -1595.242712 -1475.635104
29679    gdb_29680               CN1C(=O)NC=NC1=N       2.43175    2.011970    1.108600   3.1173   70.52 -0.2456 -0.0387  0.2069  1017.2445  0.115743 -450.205196 -450.197470 -450.196526 -450.237713  28.449 -1516.342241 -1524.824907 -1533.121831 -1413.001548
29680    gdb_29681             Cn1c(=O)[nH]cnc1=O       2.44244    2.014630    1.111680   3.7383   65.05 -0.2753 -0.0506  0.2247   998.2711  0.103156 -470.105219 -470.097491 -470.096547 -470.138269  27.544 -1465.876712 -1473.469571 -1481.173499 -1369.608046
29681    gdb_29682                Cn1c(=O)ccoc1=O       2.40702    2.007080    1.102020   2.0089   65.25 -0.2778 -0.0522  0.2256  1007.4569  0.101917 -473.912280 -473.904631 -473.903686 -473.944845  27.659 -1505.680863 -1513.323922 -1521.027223 -1409.468045
29682    gdb_29683               CN1C(=O)OC=NC1=N       2.46409    2.030260    1.120890   1.4629   66.18 -0.2671 -0.0525  0.2146   995.5637  0.102800 -470.072730 -470.065126 -470.064182 -470.105322  27.404 -1445.489572 -1453.160242 -1460.864170 -1348.933507
29683    gdb_29684                Cn1c(=O)ncoc1=O       2.47195    2.035630    1.124210   1.1651   60.80 -0.2946 -0.0661  0.2286   976.6341  0.090215 -489.971417 -489.963843 -489.962899 -490.004262  26.568 -1394.185691 -1400.986634 -1408.097566 -1304.525950
29684    gdb_29685                Cc1cc(n(c1C)C)C       2.33629    1.512080    0.939440   1.8564   92.66 -0.1793  0.0524  0.2317  1316.4567  0.192730 -367.268936 -367.258224 -367.257279 -367.305616  37.934 -2138.142791 -2150.974095 -2163.421364 -1991.796397
29685    gdb_29686                Cc1cc(n(c1N)C)C       2.40791    1.506340    0.947740   1.0770   88.63 -0.1806  0.0565  0.2371  1286.3598  0.181865 -383.315939 -383.305403 -383.304459 -383.351622  37.667 -2019.033425 -2031.085991 -2042.940891 -1878.438779
29686    gdb_29687                Cc1cc(n(c1O)C)C       2.43059    1.516550    0.950580   0.8837   84.69 -0.1676  0.0600  0.2277  1264.4253  0.169065 -403.193668 -403.183111 -403.182166 -403.229453  37.032 -1954.578211 -1965.729046 -1976.990322 -1820.785134
29687    gdb_29688                Cc1cc(c(n1C)C)N       2.38055    1.515760    0.945170   1.5733   88.98 -0.1666  0.0513  0.2179  1282.7465  0.181803 -383.312442 -383.301832 -383.300888 -383.348318  37.749 -2016.839026 -2028.845156 -2040.700056 -1876.365489
29688    gdb_29689                Cc1cc(c(n1C)O)N       2.44595    1.528420    0.955900   1.2584   81.08 -0.1618  0.0550  0.2168  1230.8084  0.158527 -419.235745 -419.225630 -419.224685 -419.270417  36.538 -1832.377736 -1842.916749 -1853.585030 -1704.263616
29689    gdb_29690                Cc1cc(c(n1C)C)O       2.38474    1.525750    0.947060   1.7669   84.87 -0.1693  0.0500  0.2192  1258.2289  0.169203 -403.191645 -403.181212 -403.180268 -403.227218  37.002 -1953.308760 -1964.537406 -1975.799310 -1819.382652
29690    gdb_29691                Cc1cc(c(n1C)N)O       2.43492    1.527760    0.954700   0.6351   80.61 -0.1708  0.0550  0.2258  1228.8104  0.158477 -419.237694 -419.227452 -419.226508 -419.272835  36.612 -1833.600751 -1844.060071 -1854.728979 -1705.780933
29691    gdb_29692                Cc1cc(c(n1C)O)O       2.48671    1.524460    0.958400   1.3150   76.50 -0.1652  0.0587  0.2239  1206.8716  0.145959 -439.113783 -439.103820 -439.102876 -439.148528  35.704 -1768.116422 -1777.862264 -1787.938176 -1646.785674
29692    gdb_29693              Cc1c(n(c(n1)C)C)O       2.36867    1.597870    0.971610   2.6342   80.33 -0.1829  0.0498  0.2327  1227.7319  0.157636 -419.258475 -419.248071 -419.247127 -419.294461  35.843 -1846.641015 -1856.998679 -1867.667587 -1719.351442
29693    gdb_29694                Cc1nc(c(n1C)O)N       2.44297    1.592200    0.980770   1.6588   76.19 -0.1822  0.0485  0.2307  1192.9397  0.147808 -435.307004 -435.297273 -435.296328 -435.341734  34.733 -1728.489228 -1738.380025 -1748.455310 -1606.788878
29694    gdb_29695                Cc1c(nc(n1C)C)O       2.32699    1.614120    0.970390   3.0463   80.43 -0.1805  0.0369  0.2174  1220.8244  0.158550 -419.264605 -419.254700 -419.253756 -419.299352  35.299 -1850.487645 -1861.158436 -1871.827344 -1722.420589
29695    gdb_29696                Cc1nc(c(n1C)N)O       2.36801    1.618520    0.978190   1.9766   76.16 -0.1824  0.0407  0.2232  1191.3820  0.147727 -435.310098 -435.300339 -435.299395 -435.344647  34.932 -1730.430741 -1740.303968 -1750.379880 -1608.616811
29696    gdb_29697                Cc1nc(c(n1C)O)O       2.38576    1.629130    0.980070   1.9418   72.53 -0.1700  0.0431  0.2131  1170.0463  0.134483 -455.184203 -455.174214 -455.173270 -455.219294  34.683 -1663.701434 -1672.541781 -1682.024697 -1548.965178
29697    gdb_29698                Cc1cc(n(c1C)C)N       2.37147    1.520060    0.946250   1.4371   88.71 -0.1720  0.0590  0.2310  1282.9684  0.181932 -383.314782 -383.304282 -383.303338 -383.350290  37.646 -2018.307397 -2030.382553 -2042.237453 -1877.602937
29698    gdb_29699                Cc1cc(n(c1O)C)N       2.44056    1.532190    0.956840   0.4456   80.66 -0.1647  0.0616  0.2263  1232.2972  0.158139 -419.238552 -419.228063 -419.227119 -419.274502  36.768 -1834.139154 -1844.443479 -1855.112387 -1706.826990
29699    gdb_29700                Cc1c(cc(n1C)N)N       2.40933    1.526320    0.951950   1.2672   84.99 -0.1617  0.0577  0.2193  1249.4479  0.171026 -399.358253 -399.347835 -399.346890 -399.393429  37.467 -1896.981670 -1908.219101 -1919.480378 -1762.446250
29700    gdb_29701                Cn1c(cc(c1O)N)N       2.46252    1.543190    0.962260   1.1951   77.29 -0.1574  0.0597  0.2171  1198.2987  0.147687 -435.280523 -435.270513 -435.269569 -435.315024  36.267 -1711.872162 -1721.587884 -1731.663796 -1590.028112
29701    gdb_29702                Cc1c(cc(n1C)N)O       2.41569    1.534620    0.953670   2.0667   80.88 -0.1655  0.0558  0.2213  1225.4035  0.158392 -419.237323 -419.227040 -419.226096 -419.272348  36.706 -1833.367945 -1843.801537 -1854.470445 -1705.475336
29702    gdb_29703                Cn1c(cc(c1N)O)N       2.45722    1.542610    0.960880   1.6309   76.78 -0.1600  0.0643  0.2244  1195.8509  0.147540 -435.282212 -435.272040 -435.271096 -435.316996  36.483 -1712.932025 -1722.546090 -1732.622002 -1591.265560
29703    gdb_29704                Cn1c(cc(c1O)O)N       2.49490    1.539280    0.964510   1.7416   72.54 -0.1652  0.0587  0.2238  1175.4351  0.135081 -455.158551 -455.148690 -455.147746 -455.193203  35.429 -1647.604573 -1656.525241 -1666.008157 -1532.592841
29704    gdb_29705                Cc1c(nc(n1C)N)O       2.36246    1.628460    0.978380   2.9158   76.56 -0.1703  0.0494  0.2196  1186.8010  0.148013 -435.313709 -435.304100 -435.303155 -435.347675  34.887 -1732.696676 -1742.664029 -1752.739314 -1610.516909
29705    gdb_29706                Cn1c(c(nc1N)O)N       2.38639    1.642110    0.985780   2.0494   72.36 -0.1691  0.0565  0.2256  1157.5339  0.137153 -451.358957 -451.349470 -451.348526 -451.392789  34.620 -1612.486032 -1621.640761 -1631.123677 -1496.599552
29706    gdb_29707                Cn1c(c(nc1N)O)O       2.41013    1.647650    0.987780   1.7554   68.53 -0.1612  0.0544  0.2156  1136.6561  0.123941 -471.232213 -471.222463 -471.221519 -471.266548  34.308 -1545.223970 -1553.325111 -1562.215031 -1436.390691
29707    gdb_29708                Cc1cc(n(c1C)C)O       2.38707    1.531110    0.949350   0.9269   84.23 -0.1684  0.0666  0.2350  1257.2309  0.169141 -403.193701 -403.183221 -403.182276 -403.229428  37.045 -1954.598919 -1965.798072 -1977.059348 -1820.769447
29708    gdb_29709                Cc1cc(n(c1N)C)O       2.45093    1.527570    0.957100   0.2858   80.40 -0.1692  0.0670  0.2363  1228.1903  0.158378 -419.239691 -419.229432 -419.228488 -419.274831  36.740 -1834.853886 -1845.302539 -1855.971447 -1707.033440
29709    gdb_29710                Cc1cc(n(c1O)C)O       2.47170    1.533670    0.960440   1.4428   76.41 -0.1687  0.0605  0.2292  1206.6121  0.145628 -439.116222 -439.106086 -439.105142 -439.151191  35.959 -1769.646916 -1779.284199 -1789.360111 -1648.456730
29710    gdb_29711                Cc1c(cc(n1C)O)N       2.40578    1.546910    0.954270   1.1023   80.70 -0.1554  0.0697  0.2250  1223.7820  0.158246 -419.236855 -419.226499 -419.225554 -419.272055  36.890 -1833.074271 -1843.462055 -1854.130335 -1705.291476
29711    gdb_29712                Cn1c(cc(c1O)N)O       2.48467    1.550210    0.964690   0.5961   72.71 -0.1557  0.0610  0.2167  1173.5890  0.135037 -455.158700 -455.148806 -455.147861 -455.193365  35.540 -1647.698072 -1656.598032 -1666.080321 -1532.694498
29712    gdb_29713                Cc1c(cc(n1C)O)O       2.42976    1.546320    0.956270   1.8557   76.34 -0.1610  0.0665  0.2275  1200.1201  0.145324 -439.115991 -439.105476 -439.104532 -439.152701  36.223 -1769.501961 -1778.901419 -1788.977331 -1649.404269
29713    gdb_29714                Cn1c(cc(c1N)O)O       2.47354    1.549600    0.963390   1.4759   72.32 -0.1622  0.0697  0.2319  1171.8165  0.134856 -455.160878 -455.150802 -455.149858 -455.195735  35.788 -1649.064787 -1657.850540 -1667.333456 -1534.181694
29714    gdb_29715                Cn1c(cc(c1O)O)O       2.52011    1.548410    0.967150   1.6204   68.03 -0.1564  0.0627  0.2191  1149.7273  0.122234 -475.035535 -475.025657 -475.024713 -475.070321  34.941 -1582.681864 -1590.703312 -1599.593232 -1474.491783
29715    gdb_29716              Cc1c(n(c(n1)O)C)C       2.34159    1.613490    0.972640   2.2542   79.66 -0.1863  0.0573  0.2436  1220.1831  0.158636 -419.267425 -419.257541 -419.256597 -419.302143  35.229 -1852.257221 -1862.941189 -1873.610097 -1724.171966
29716    gdb_29717              Cc1c(n(c(n1)O)C)N       2.38822    1.614760    0.980240   1.8290   75.77 -0.1874  0.0575  0.2449  1191.4757  0.147707 -435.312847 -435.303043 -435.302099 -435.347635  34.964 -1732.155763 -1742.000752 -1752.076664 -1610.491808
29717    gdb_29718              Cc1c(n(c(n1)O)C)O       2.40533    1.621790    0.983360   2.3664   72.06 -0.1872  0.0527  0.2400  1170.2373  0.134992 -455.188482 -455.178845 -455.177901 -455.223029  34.118 -1666.386545 -1675.447775 -1684.930691 -1551.308925
29718    gdb_29719                Cc1c(nc(n1C)O)N       2.36069    1.631750    0.978540   1.8738   76.05 -0.1667  0.0590  0.2257  1187.0499  0.147745 -435.313928 -435.304076 -435.303132 -435.348572  35.049 -1732.834101 -1742.648969 -1752.724881 -1611.079784
29719    gdb_29720                Cn1c(c(nc1O)N)N       2.43096    1.623280    0.987670   1.2935   71.98 -0.1759  0.0641  0.2400  1157.6874  0.137347 -451.358331 -451.348852 -451.347908 -451.392318  34.287 -1612.093211 -1621.252960 -1630.735876 -1496.303996
29720    gdb_29721                Cn1c(c(nc1O)N)O       2.40643    1.648170    0.988480   1.5103   68.44 -0.1656  0.0579  0.2235  1137.1956  0.124347 -471.234018 -471.224563 -471.223618 -471.268383  33.778 -1546.356624 -1554.642880 -1563.532172 -1437.542170
29721    gdb_29722                Cc1c(nc(n1C)O)O       2.36999    1.641400    0.981700   1.8859   71.90 -0.1746  0.0580  0.2326  1162.9122  0.135503 -455.195263 -455.185786 -455.184842 -455.229484  33.924 -1670.641684 -1679.803315 -1689.286231 -1555.359495
29722    gdb_29723                Cn1c(c(nc1O)O)N       2.39872    1.650260    0.988920   0.6936   67.87 -0.1762  0.0597  0.2359  1134.5421  0.124810 -471.240039 -471.230786 -471.229841 -471.273958  33.507 -1550.134855 -1558.547868 -1567.437161 -1441.040533
29723    gdb_29724                Cn1c(c(nc1O)O)O       2.40498    1.660650    0.991080   1.9823   64.10 -0.1744  0.0565  0.2309  1114.0214  0.111719 -491.112689 -491.103379 -491.102435 -491.147571  32.901 -1482.492523 -1489.981215 -1498.278139 -1380.740056
29724    gdb_29725                 Cc1ccc(n1C)C#C       3.30835    1.309390    0.949250   2.0985   92.69 -0.1908  0.0045  0.1953  1225.2476  0.146671 -364.830174 -364.820858 -364.819914 -364.864291  34.195 -1863.500927 -1873.654023 -1883.729935 -1742.288151
29725    gdb_29726                 Cc1ccc(n1C)C#N       3.29796    1.320850    0.954400   4.9530   85.52 -0.2195 -0.0169  0.2026  1195.5166  0.136736 -380.936758 -380.927866 -380.926922 -380.970785  31.784 -1781.779175 -1791.309154 -1800.792070 -1666.887297
29726    gdb_29727                 Cc1cnc(n1C)C#C       3.37742    1.327430    0.964420   4.1107   87.72 -0.2079 -0.0101  0.1978  1196.0208  0.135443 -380.887208 -380.878160 -380.877216 -380.920975  32.786 -1750.686104 -1760.118192 -1769.601108 -1635.631074
29727    gdb_29728                 Cc1cnc(n1C)C#N       3.36550    1.339540    0.969820   6.2638   80.90 -0.2364 -0.0333  0.2032  1166.8362  0.125283 -396.991235 -396.982573 -396.981629 -397.024843  30.579 -1667.359811 -1676.144937 -1685.034857 -1558.582381
29728    gdb_29729                 Cc1ncc(n1C)C#C       3.40335    1.312220    0.958440   3.4032   87.13 -0.2080 -0.0058  0.2022  1200.0081  0.135258 -380.891750 -380.882507 -380.881563 -380.926768  32.935 -1753.536250 -1762.845973 -1772.328889 -1639.266234
29729    gdb_29730                 Cc1ncc(n1C)C#N       3.39254    1.322580    0.963100   4.4249   80.23 -0.2387 -0.0282  0.2105  1171.0703  0.125253 -396.996535 -396.987737 -396.986793 -397.030904  30.608 -1670.685609 -1679.385394 -1688.275314 -1562.385713
29730    gdb_29731                 Cn1c(ccc1N)C#C       3.34191    1.324200    0.956330   2.6842   89.49 -0.1763  0.0113  0.1875  1191.1018  0.135841 -380.876122 -380.866963 -380.866019 -380.909754  34.025 -1743.729539 -1753.091974 -1762.574890 -1628.589795
29731    gdb_29732                 Cn1c(ccc1N)C#N       3.33315    1.336000    0.961370   5.9522   82.60 -0.2002 -0.0087  0.1915  1161.3900  0.125950 -396.983449 -396.974760 -396.973816 -397.016841  31.598 -1662.474026 -1671.242210 -1680.132130 -1553.561054
29732    gdb_29733                 Cn1c(cnc1C#C)N       3.40651    1.343530    0.971880   4.3220   84.68 -0.1930 -0.0044  0.1886  1161.7658  0.124571 -396.932312 -396.923414 -396.922470 -396.965749  32.586 -1630.385099 -1639.022133 -1647.912053 -1521.500365
29733    gdb_29734                 Cn1c(cnc1C#N)N       3.39594    1.356370    0.977310   7.0213   78.20 -0.2166 -0.0265  0.1901  1132.4768  0.114435 -413.037007 -413.028531 -413.027586 -413.070196  30.376 -1547.477982 -1555.490645 -1563.786941 -1444.815000
29734    gdb_29735                 Cn1c(cnc1N)C#N       3.43651    1.338030    0.970430   5.2475   77.24 -0.2176 -0.0191  0.1985  1136.7409  0.114808 -413.047798 -413.039364 -413.038420 -413.081034  30.243 -1554.249432 -1562.288450 -1570.585374 -1451.615942
29735    gdb_29736                 Cn1c(ccc1O)C#C       3.35480    1.330940    0.958650   1.9505   84.58 -0.1809  0.0112  0.1921  1167.6799  0.123129 -400.754764 -400.745654 -400.744710 -400.789019  33.214 -1679.847241 -1688.351870 -1697.241790 -1571.835999
29736    gdb_29737                 Cn1c(ccc1O)C#N       3.34606    1.342380    0.963850   5.5655   77.70 -0.2085 -0.0103  0.1982  1138.3079  0.113330 -416.861552 -416.852954 -416.852010 -416.895448  30.666 -1598.253500 -1606.190234 -1614.487158 -1496.394357
29737    gdb_29738                 Cn1c(cnc1C#C)O       3.41830    1.351310    0.974400   3.4697   79.96 -0.1980 -0.0053  0.1926  1138.0082  0.111904 -416.809928 -416.801126 -416.800182 -416.843691  31.739 -1565.858976 -1573.667698 -1581.964622 -1463.916374
29738    gdb_29739                 Cn1c(cnc1C#N)O       3.40790    1.363610    0.979930   6.3573   73.42 -0.2255 -0.0287  0.1968  1109.1607  0.101813 -432.914111 -432.905737 -432.904793 -432.947692  29.431 -1482.630575 -1489.818690 -1497.522618 -1386.951140
29739    gdb_29740                 Cn1c(cnc1O)C#C       3.47346    1.333270    0.969340   2.1678   78.70 -0.2001 -0.0017  0.1984  1141.7893  0.112429 -416.823166 -416.814456 -416.813512 -416.857371  31.392 -1574.165940 -1582.032393 -1590.329317 -1472.500697
29740    gdb_29741                 Cn1c(cnc1O)C#N       3.46607    1.341920    0.973320   4.2100   72.26 -0.2297 -0.0248  0.2049  1113.9680  0.102420 -432.928124 -432.919843 -432.918899 -432.962347  28.996 -1491.423858 -1498.670332 -1506.374260 -1396.147284
29741    gdb_29742                 Cc1ccc(n1C)C=O       3.32858    1.236020    0.911630   5.1859   86.70 -0.2151 -0.0390  0.1761  1256.0750  0.147476 -402.007871 -401.998833 -401.997889 -402.041808  32.482 -1838.331541 -1848.658457 -1858.734369 -1716.749790
29742    gdb_29743                 Cc1cnc(n1C)C=O       3.39344    1.251740    0.925050   6.8194   82.23 -0.2308 -0.0537  0.1771  1228.4109  0.135854 -418.060106 -418.051193 -418.050248 -418.094098  31.361 -1722.505302 -1732.021476 -1741.503765 -1607.335438
29743    gdb_29744                 Cc1ncc(n1C)C=O       3.38416    1.246070    0.921270   5.3947   80.87 -0.2339 -0.0503  0.1836  1230.1385  0.136015 -418.067891 -418.058987 -418.058042 -418.101762  31.334 -1727.390460 -1736.912282 -1746.394570 -1612.144667
29744    gdb_29745                 Cn1c(ccc1N)C=O       3.36303    1.247700    0.917660   5.9978   83.99 -0.1981 -0.0308  0.1673  1221.1969  0.136774 -418.055679 -418.046898 -418.045954 -418.089014  32.183 -1719.727320 -1729.326325 -1738.809241 -1604.145182
29745    gdb_29746                 Cn1c(cnc1C=O)N       3.43081    1.263320    0.931320   7.3121   79.68 -0.2144 -0.0469  0.1675  1193.6287  0.125127 -434.106984 -434.098348 -434.097404 -434.140304  31.036 -1603.317498 -1612.118312 -1621.008232 -1494.103322
29746    gdb_29747                 Cn1c(ccc1O)C=O       3.37350    1.255070    0.920060   5.3353   78.79 -0.2044 -0.0326  0.1718  1196.2918  0.124109 -437.934704 -437.926016 -437.925072 -437.968165  31.323 -1656.085357 -1664.854168 -1673.744088 -1547.319850
29747    gdb_29748                 Cn1c(cnc1C=O)O       3.43928    1.271390    0.933730   6.5809   74.70 -0.2204 -0.0490  0.1713  1168.6308  0.112447 -453.984778 -453.976240 -453.975296 -454.018230  30.181 -1538.903072 -1546.876828 -1555.173752 -1436.509291
29748    gdb_29749                 Cn1c(cnc1O)C=O       3.43304    1.267020    0.930910   4.6530   72.92 -0.2248 -0.0459  0.1789  1170.2699  0.113184 -454.001147 -453.992805 -453.991861 -454.034354  29.678 -1549.174766 -1557.271515 -1565.568439 -1446.627246
29749    gdb_29750              CC1C(C)C2=CC=CN12       2.96241    1.486150    1.079840   2.1907   87.07 -0.1939  0.0541  0.2479  1162.6876  0.172162 -366.026218 -366.017776 -366.016832 -366.059268  32.496 -1986.177682 -1998.656326 -2009.918230 -1850.924392
29750    gdb_29751              CC1C(C)C2=CN=CN12       3.00906    1.485120    1.093580   4.3107   82.22 -0.2122  0.0433  0.2555  1134.4767  0.161076 -382.082937 -382.074721 -382.073777 -382.115808  31.081 -1873.165193 -1884.896474 -1895.565382 -1744.176953
29751    gdb_29752              CC1C(C)C2=NC=CN12       2.99400    1.515050    1.098540   3.8732   82.12 -0.2127  0.0423  0.2549  1131.2741  0.160854 -382.084599 -382.076343 -382.075399 -382.117543  31.248 -1874.208113 -1885.914294 -1896.583202 -1745.265681
29752    gdb_29753              CC1C(O)C2=CC=CN12       3.07213    1.487370    1.089080   1.5781   80.10 -0.2067  0.0344  0.2411  1111.9496  0.148898 -401.952753 -401.944662 -401.943718 -401.985438  31.048 -1803.744500 -1814.665667 -1824.741579 -1681.377108
29753    gdb_29754              CC1C(O)C2=CN=CN12       3.12621    1.484770    1.102100   3.0857   75.19 -0.2251  0.0251  0.2502  1084.5523  0.137718 -418.008498 -418.000599 -417.999655 -418.041093  29.682 -1690.120818 -1700.273286 -1709.756202 -1574.074324
29754    gdb_29755              CC1C(O)C2=NC=CN12       3.10447    1.516490    1.109560   3.6279   75.20 -0.2244  0.0211  0.2456  1080.6486  0.137407 -418.009279 -418.001317 -418.000373 -418.041942  29.900 -1690.610902 -1700.723838 -1710.206754 -1574.607079
29755    gdb_29756              CC1C2C1C1=CC=CN21       4.62768    1.236270    1.131670   2.0765   83.78 -0.1964  0.0243  0.2207  1126.5031  0.149590 -364.785170 -364.777941 -364.776996 -364.816638  29.038 -1835.260512 -1846.723219 -1856.798503 -1712.385465
29756    gdb_29757              CC1C2C1C1=CN=CN21       5.04015    1.204080    1.101850   4.2613   79.38 -0.2137  0.0168  0.2305  1121.4517  0.138243 -380.840945 -380.833841 -380.832897 -380.872465  27.840 -1721.655655 -1732.307620 -1741.790536 -1605.190612
29757    gdb_29758              CC1C2C1C1=NC=CN21       4.69237    1.262840    1.161040   3.7006   78.56 -0.2160  0.0092  0.2252  1089.9754  0.138197 -380.842617 -380.835575 -380.834631 -380.873979  27.805 -1722.704850 -1733.395721 -1742.878637 -1606.140661
29758    gdb_29759              OC1C2C1C1=CC=CN21       4.74693    1.244120    1.135950   2.1936   76.07 -0.2009  0.0232  0.2242  1067.5312  0.125921 -400.705809 -400.698890 -400.697945 -400.736967  27.827 -1649.127537 -1659.007039 -1667.896332 -1539.172900
29759    gdb_29760              OC1C2C1C1=CN=CN21       5.14848    1.214460    1.110020   3.8562   71.72 -0.2181  0.0152  0.2332  1059.6407  0.114599 -416.761236 -416.754468 -416.753524 -416.792397  26.589 -1535.304307 -1544.389383 -1552.686307 -1431.728927
29760    gdb_29761              OC1C2C1C1=NC=CN21       4.79930    1.274550    1.168910   2.5444   71.05 -0.2190  0.0075  0.2266  1029.7115  0.114509 -416.763381 -416.756638 -416.755694 -416.794450  26.605 -1536.650314 -1545.751077 -1554.048001 -1433.017203
29761    gdb_29762                 Cc1cn(cc1C#C)C       2.96070    1.234990    0.881200   2.8858   91.01 -0.1995  0.0177  0.2172  1313.4416  0.146472 -364.827663 -364.818151 -364.817207 -364.862197  34.516 -1861.925252 -1871.955356 -1882.031268 -1740.974147
29762    gdb_29763                 Cc1cn(cc1C#N)C       2.94109    1.244610    0.884250   6.5140   84.30 -0.2270 -0.0025  0.2245  1285.0735  0.136561 -380.936533 -380.927423 -380.926479 -380.971229  32.070 -1781.637986 -1791.031168 -1800.514084 -1667.165911
29763    gdb_29764               Cn1cc(c(c1)N)C#C       3.11627    1.232510    0.889160   2.6716   88.36 -0.1817  0.0203  0.2019  1279.4993  0.135616 -380.872936 -380.863579 -380.862635 -380.907676  34.417 -1741.730296 -1750.968483 -1760.451399 -1627.285832
29764    gdb_29765               Cn1cc(c(c1)N)C#N       3.08926    1.243520    0.892510   6.2511   81.61 -0.1991  0.0003  0.1994  1250.8528  0.125766 -396.981752 -396.972898 -396.971954 -397.015782  32.006 -1661.409144 -1670.073788 -1678.963708 -1552.896522
29765    gdb_29766               Cn1cc(c(c1)O)C#C       3.22508    1.226770    0.893740   2.4518   84.08 -0.1971  0.0125  0.2097  1255.9393  0.123330 -400.751627 -400.742620 -400.741675 -400.785908  33.125 -1677.878745 -1686.448008 -1695.337300 -1569.883818
29766    gdb_29767               Cn1cc(c(c1)O)C#N       3.16485    1.240160    0.896060   5.6659   77.27 -0.2163 -0.0079  0.2084  1228.7749  0.113414 -416.859005 -416.850452 -416.849508 -416.892777  30.729 -1596.655235 -1604.620207 -1612.917131 -1494.718280
29767    gdb_29768                Cc1cn(c(c1C)C)C       2.36246    1.483320    0.932310   1.7567   92.19 -0.1839  0.0563  0.2402  1324.6875  0.192685 -367.268314 -367.257627 -367.256683 -367.303991  38.086 -2137.752481 -2150.599472 -2163.047368 -1990.776695
29768    gdb_29769                Cc1cn(c(c1C)N)C       2.36834    1.502310    0.939540   1.2274   88.53 -0.1820  0.0567  0.2387  1294.7660  0.181734 -383.314669 -383.304032 -383.303087 -383.350395  37.829 -2018.236489 -2030.225676 -2042.079948 -1877.668825
29769    gdb_29770                Cc1cn(c(c1C)O)C       2.41314    1.503730    0.942920   0.8564   84.24 -0.1720  0.0586  0.2305  1271.9120  0.168883 -403.192806 -403.182164 -403.181219 -403.228709  37.236 -1954.037298 -1965.134795 -1976.396071 -1820.318268
29770    gdb_29771                Cc1cn(c(c1N)C)C       2.36533    1.502910    0.939570   1.3242   88.37 -0.1841  0.0562  0.2403  1294.8053  0.181657 -383.312096 -383.301373 -383.300429 -383.348407  37.776 -2016.621908 -2028.557129 -2040.412029 -1876.421337
29771    gdb_29772                Cc1cn(c(c1N)O)C       2.38784    1.539200    0.951860   0.4223   80.32 -0.1705  0.0644  0.2348  1240.5237  0.158980 -419.239212 -419.229190 -419.228245 -419.274063  36.152 -1834.553309 -1845.150681 -1855.818962 -1706.551514
29772    gdb_29773                Cc1cn(c(c1O)C)C       2.40122    1.506500    0.942050   1.5815   84.90 -0.1740  0.0546  0.2286  1272.3498  0.168918 -403.191391 -403.180722 -403.179777 -403.227380  37.192 -1953.149373 -1964.229927 -1975.491203 -1819.484308
29773    gdb_29774                Cc1cn(c(c1O)N)C       2.42423    1.516710    0.948620   0.5071   80.93 -0.1740  0.0548  0.2288  1243.4172  0.158252 -419.236438 -419.225970 -419.225025 -419.272014  36.795 -1832.812599 -1843.130102 -1853.798383 -1705.265748
29774    gdb_29775                Cc1cn(c(c1O)O)C       2.43283    1.529410    0.952490   1.1991   76.52 -0.1708  0.0605  0.2313  1220.8050  0.145837 -439.113267 -439.103182 -439.102238 -439.148129  35.889 -1767.792627 -1777.461913 -1787.537825 -1646.535298
29775    gdb_29776                Cc1c(n(cc1N)C)C       2.39461    1.496560    0.938540   1.8183   88.72 -0.1660  0.0586  0.2245  1289.4746  0.181587 -383.311769 -383.301031 -383.300087 -383.348338  38.018 -2016.416713 -2028.342521 -2040.197421 -1876.378039
29776    gdb_29777                Cc1c(cn(c1N)C)N       2.39705    1.517090    0.945910   0.9837   85.28 -0.1661  0.0588  0.2249  1259.6681  0.170947 -399.358163 -399.347685 -399.346741 -399.393530  37.655 -1896.925194 -1908.124975 -1919.386879 -1762.509629
29777    gdb_29778                Cc1c(cn(c1O)C)N       2.44193    1.519100    0.949390   1.0319   80.83 -0.1607  0.0582  0.2189  1236.8821  0.158035 -419.236292 -419.225760 -419.224816 -419.271910  37.108 -1832.720983 -1842.998326 -1853.667234 -1705.200487
29778    gdb_29779                Cc1c(c(cn1C)N)N       2.42662    1.509410    0.946950   1.8948   85.38 -0.1629  0.0540  0.2170  1257.5293  0.171174 -399.355807 -399.345457 -399.344513 -399.390914  37.473 -1895.446783 -1906.726885 -1917.988789 -1760.868065
29779    gdb_29780                Cn1cc(c(c1O)N)N       2.47480    1.526130    0.956270   1.6565   77.71 -0.1674  0.0542  0.2217  1207.2825  0.147538 -435.278398 -435.268171 -435.267227 -435.314810  36.349 -1710.538706 -1720.118258 -1730.194170 -1589.893825
29780    gdb_29781                Cc1c(c(cn1C)N)O       2.48129    1.498050    0.949910   2.9369   80.80 -0.1727  0.0486  0.2213  1237.9820  0.158942 -419.235939 -419.225900 -419.224956 -419.270898  36.086 -1832.499472 -1843.086177 -1853.755085 -1704.565448
29781    gdb_29782                Cn1cc(c(c1N)O)N       2.50729    1.506510    0.956260   1.8314   76.81 -0.1737  0.0483  0.2219  1209.4666  0.148225 -435.281091 -435.271179 -435.270235 -435.315978  35.690 -1712.228588 -1722.005805 -1732.081717 -1590.626756
29782    gdb_29783                Cn1cc(c(c1O)O)N       2.47556    1.540620    0.959340   0.4154   72.97 -0.1627  0.0598  0.2226  1185.2543  0.135130 -455.157047 -455.147142 -455.146198 -455.191656  35.620 -1646.660800 -1655.553857 -1665.036773 -1531.622085
29783    gdb_29784                Cc1c(n(cc1O)C)C       2.39863    1.502250    0.939980   2.0063   84.27 -0.1749  0.0536  0.2285  1266.0782  0.168873 -403.189764 -403.179089 -403.178145 -403.226424  37.183 -1952.128416 -1963.205205 -1974.467109 -1818.884410
29784    gdb_29785                Cc1c(cn(c1N)C)O       2.39791    1.523370    0.947240   2.2226   80.81 -0.1762  0.0530  0.2292  1236.6225  0.158273 -419.235991 -419.225610 -419.224666 -419.271536  36.795 -1832.532103 -1842.904199 -1853.573107 -1704.965798
29785    gdb_29786                Cc1c(cn(c1O)C)O       2.44211    1.525380    0.950500   2.0637   76.52 -0.1681  0.0481  0.2162  1214.0139  0.145304 -439.113717 -439.103243 -439.102299 -439.149358  36.306 -1768.075006 -1777.500191 -1787.576103 -1647.306506
29786    gdb_29787                Cc1c(c(cn1C)O)N       2.45295    1.508550    0.950180   3.3278   80.54 -0.1743  0.0458  0.2201  1233.0646  0.159066 -419.235812 -419.225912 -419.224968 -419.270390  36.034 -1832.419779 -1843.093707 -1853.762615 -1704.246673
29787    gdb_29788                Cn1cc(c(c1N)N)O       2.42522    1.542180    0.955660   1.8066   76.85 -0.1665  0.0617  0.2281  1204.8531  0.148163 -435.280079 -435.270229 -435.269285 -435.314184  36.109 -1711.593548 -1721.409672 -1731.485584 -1589.501005
29788    gdb_29789                Cn1cc(c(c1O)N)O       2.51533    1.524390    0.960030   3.2071   72.54 -0.1670  0.0437  0.2106  1181.6320  0.135571 -455.158712 -455.149070 -455.148126 -455.193016  35.146 -1647.705602 -1656.763695 -1666.246611 -1532.475497
29789    gdb_29790                Cc1c(c(cn1C)O)O       2.44419    1.520430    0.951520   2.6657   76.63 -0.1798  0.0456  0.2254  1213.2451  0.146089 -439.111299 -439.101420 -439.100475 -439.145809  35.597 -1766.557689 -1776.356242 -1786.431527 -1645.079477
29790    gdb_29791                Cn1cc(c(c1N)O)O       2.47834    1.530430    0.957720   2.0519   72.88 -0.1717  0.0507  0.2224  1183.9083  0.135479 -455.155935 -455.146294 -455.145350 -455.189882  35.206 -1645.963010 -1655.021730 -1664.504646 -1530.508884
29791    gdb_29792                Cn1cc(c(c1O)O)O       2.49446    1.539180    0.960830   1.9247   68.51 -0.1718  0.0455  0.2172  1162.3343  0.122819 -475.033740 -475.024219 -475.023275 -475.067775  34.450 -1581.555486 -1589.800954 -1598.690874 -1472.894145
29792    gdb_29793               Cc1cn(c(=O)n1C)C       2.55877    1.567570    0.990210   3.5854   80.14 -0.1810  0.0440  0.2250  1207.3979  0.158993 -419.277653 -419.267942 -419.266998 -419.312124  34.465 -1858.675383 -1869.467910 -1880.136818 -1730.435134
29793    gdb_29794               Cn1cc(n(c1=O)C)N       2.59539    1.583120    0.998300   4.3828   76.48 -0.1707  0.0560  0.2267  1173.0768  0.147985 -435.321150 -435.311503 -435.310559 -435.355510  34.350 -1737.365971 -1747.309478 -1757.385390 -1615.433442
29794    gdb_29795               Cn1cc(n(c1=O)C)O       2.61897    1.587890    1.001050   4.3030   72.08 -0.1754  0.0532  0.2286  1149.5343  0.135352 -455.198044 -455.188531 -455.187587 -455.232346  33.570 -1672.386786 -1681.525827 -1691.008743 -1557.155426
29795    gdb_29796                 Cc1cn(cc1C=O)C       2.35144    1.361460    0.871630   4.9266   84.42 -0.2191 -0.0254  0.1936  1313.7629  0.147210 -402.007732 -401.998414 -401.997470 -402.043109  32.746 -1838.244317 -1848.395530 -1858.471442 -1717.566179
29796    gdb_29797               Cn1cc(c(c1)N)C=O       2.40993    1.367290    0.878140   5.1611   81.77 -0.1952 -0.0223  0.1729  1279.9353  0.136376 -418.052438 -418.043367 -418.042422 -418.086558  32.688 -1717.693563 -1727.110591 -1736.592879 -1602.604020
29797    gdb_29798               Cn1cc(c(c1)O)C=O       3.76129    1.187680    0.907820   5.5087   78.06 -0.2046 -0.0358  0.1688  1229.5607  0.124905 -437.940737 -437.932479 -437.931535 -437.973853  30.377 -1659.871119 -1668.909759 -1677.799679 -1550.889121
29798    gdb_29799               Cc1cc(n(c1)C)C#C       3.20983    1.206700    0.886820   1.7308   92.89 -0.1948  0.0025  0.1973  1308.4744  0.146465 -364.828350 -364.818825 -364.817881 -364.863066  34.389 -1862.356351 -1872.378297 -1882.454209 -1741.519453
29799    gdb_29800               Cc1cc(n(c1)C)C#N       3.21646    1.212440    0.890440   4.5888   85.90 -0.2235 -0.0194  0.2041  1279.9307  0.136542 -380.934640 -380.925555 -380.924610 -380.969157  31.977 -1780.450111 -1789.858981 -1799.341269 -1665.865713
29800    gdb_29801               Cc1cn(c(n1)C#C)C       3.11492    1.276190    0.915660   3.5357   88.14 -0.2096 -0.0115  0.1981  1261.5350  0.135119 -380.887861 -380.878642 -380.877698 -380.922166  33.050 -1751.095867 -1760.420651 -1769.903567 -1636.378437
29801    gdb_29802               Cc1cn(c(n1)C#N)C       3.13801    1.279860    0.919550   5.6382   81.44 -0.2376 -0.0349  0.2027  1233.8586  0.124934 -396.991670 -396.982820 -396.981876 -397.025905  30.843 -1667.632778 -1676.299932 -1685.189852 -1559.248796
29802    gdb_29803                 Cn1cc(cc1C#C)N       3.21014    1.222370    0.891310   1.9621   89.97 -0.1777  0.0038  0.1815  1269.5649  0.135583 -380.872026 -380.862676 -380.861731 -380.906482  34.317 -1741.159262 -1750.401843 -1759.884131 -1626.536586
29803    gdb_29804                 Cn1cc(cc1C#N)N       3.22678    1.227700    0.895390   5.0776   83.09 -0.1988 -0.0176  0.1812  1240.5785  0.125674 -396.978530 -396.969648 -396.968704 -397.012595  31.910 -1659.387310 -1668.034384 -1676.924304 -1550.896651
29804    gdb_29805                 Cn1cc(nc1C#C)N       3.13305    1.295330    0.922870   3.2467   85.54 -0.1860 -0.0101  0.1759  1220.9895  0.124510 -396.935863 -396.926970 -396.926026 -396.969301  32.838 -1632.613383 -1641.253555 -1650.143475 -1523.729276
29805    gdb_29806                 Cn1cc(nc1C#N)N       3.16104    1.299160    0.927150   5.7646   78.95 -0.2080 -0.0329  0.1751  1192.9552  0.114366 -413.040036 -413.031553 -413.030609 -413.073284  30.616 -1549.378707 -1557.386977 -1565.683901 -1446.752747
29806    gdb_29807                 Cn1cc(cc1C#C)O       3.22741    1.222730    0.891790   0.8847   85.04 -0.1879 -0.0012  0.1868  1243.5995  0.123048 -400.749716 -400.740585 -400.739641 -400.784220  33.298 -1676.679575 -1685.171027 -1694.060947 -1568.824583
29807    gdb_29808                 Cn1cc(cc1C#N)O       3.24555    1.227730    0.895870   3.3545   78.29 -0.2127 -0.0231  0.1896  1214.8354  0.113147 -416.855623 -416.846980 -416.846036 -416.889540  30.851 -1594.532999 -1602.441495 -1610.738419 -1492.687034
29808    gdb_29809                 Cn1cc(nc1C#C)O       3.14695    1.298910    0.924800   2.8511   80.64 -0.1990 -0.0168  0.1822  1194.5849  0.112341 -416.816669 -416.808153 -416.807209 -416.849809  31.455 -1570.089014 -1578.077203 -1586.374127 -1467.755474
29809    gdb_29810                 Cn1cc(nc1C#N)O       3.17516    1.302320    0.928960   4.2695   74.12 -0.2244 -0.0403  0.1841  1166.9495  0.102144 -432.920038 -432.911912 -432.910967 -432.953029  29.229 -1486.349820 -1493.693558 -1501.396859 -1390.300155
29810    gdb_29811               Cc1cc(n(c1)C)C=O       2.52548    1.313470    0.873510   4.6670   86.61 -0.2194 -0.0402  0.1791  1313.1370  0.147246 -402.006743 -401.997504 -401.996559 -402.041343  32.646 -1837.623711 -1847.824497 -1857.899782 -1716.457998
29811    gdb_29812               Cc1cn(c(n1)C=O)C       2.47989    1.390500    0.900980   6.1563   82.19 -0.2315 -0.0544  0.1771  1267.6930  0.135483 -418.061346 -418.052257 -418.051313 -418.095843  31.621 -1723.283414 -1732.689146 -1742.172062 -1608.430441
29812    gdb_29813                 Cn1cc(cc1C=O)N       2.54496    1.329470    0.879050   4.9363   84.05 -0.1937 -0.0379  0.1558  1273.2579  0.136393 -418.050906 -418.041872 -418.040928 -418.084947  32.573 -1716.732220 -1726.172465 -1735.655381 -1601.593103
29813    gdb_29814                 Cn1cc(nc1C=O)N       2.49991    1.412780    0.908850   6.1290   80.20 -0.2025 -0.0512  0.1513  1226.6097  0.124801 -434.110360 -434.101506 -434.100562 -434.145160  31.378 -1605.435968 -1614.099985 -1622.989905 -1497.150505
29814    gdb_29815                 Cn1cc(cc1C=O)O       2.55708    1.330700    0.880090   3.4027   79.13 -0.2078 -0.0432  0.1647  1247.1296  0.124009 -437.928531 -437.919818 -437.918874 -437.962183  31.433 -1652.211744 -1660.964867 -1669.854787 -1543.566091
29815    gdb_29816                 Cn1cc(nc1C=O)O       2.50953    1.417820    0.911190   5.0662   75.16 -0.2185 -0.0581  0.1604  1200.2813  0.112669 -453.990982 -453.982535 -453.981590 -454.025039  29.957 -1542.796137 -1550.826998 -1559.123294 -1440.781999
29816    gdb_29817               Cc1ccc(=O)n(c1)C       3.15986    1.353360    0.958780   4.0375   84.39 -0.2053 -0.0315  0.1738  1218.8862  0.148635 -402.028608 -402.020004 -402.019060 -402.061949  31.819 -1851.344195 -1861.943450 -1872.019362 -1729.388449
29817    gdb_29818               Cc1cnc(=O)n(c1)C       3.21730    1.387290    0.981100   5.8518   79.94 -0.2248 -0.0505  0.1743  1183.2768  0.136816 -418.079462 -418.070936 -418.069992 -418.112959  30.816 -1734.651367 -1744.410387 -1753.893303 -1619.170885
29818    gdb_29819               Cc1cn(c(=O)cn1)C       3.22826    1.378450    0.977670   4.1002   80.73 -0.2177 -0.0536  0.1642  1185.1802  0.136597 -418.073487 -418.064979 -418.064035 -418.106883  30.971 -1730.902000 -1740.672315 -1750.155231 -1615.358141
29819    gdb_29820                 Cn1cc(ccc1=O)N       3.14092    1.370590    0.961410   4.8152   81.60 -0.1868 -0.0342  0.1526  1184.4304  0.137528 -418.072141 -418.063596 -418.062652 -418.105881  31.720 -1730.057373 -1739.804471 -1749.287387 -1614.729377
29820    gdb_29821                 Cn1cc(cnc1=O)N       3.26390    1.398250    0.986170   6.5146   77.26 -0.2009 -0.0504  0.1505  1146.8868  0.125667 -434.122385 -434.113951 -434.113007 -434.155655  30.791 -1612.981764 -1621.909335 -1630.799255 -1503.736212
29821    gdb_29822                 Cn1cc(ncc1=O)N       3.22034    1.399360    0.982660   4.5398   78.49 -0.1934 -0.0563  0.1371  1148.9083  0.125545 -434.121823 -434.113372 -434.112428 -434.156083  30.875 -1612.629104 -1621.546007 -1630.435927 -1504.004786
29822    gdb_29823                 Cn1cc(ccc1=O)O       3.21285    1.367690    0.965040   3.5086   76.83 -0.1945 -0.0379  0.1566  1157.2268  0.124817 -437.950031 -437.941648 -437.940704 -437.983197  30.872 -1665.703188 -1674.663389 -1683.553309 -1556.752565
29823    gdb_29824                 Cn1cc(cnc1=O)O       3.27151    1.403470    0.988140   4.9118   72.76 -0.2126 -0.0576  0.1550  1121.6202  0.113066 -453.999722 -453.991555 -453.990611 -454.032633  29.784 -1548.280566 -1556.487129 -1564.784053 -1445.547303
29824    gdb_29825               CN1C=C(O)N=CC1=N       3.27094    1.396350    0.984540   1.1204   79.45 -0.1846 -0.0544  0.1303  1142.6648  0.125690 -434.098448 -434.090405 -434.089461 -434.130928  30.542 -1597.961081 -1607.134008 -1616.023928 -1488.219797
29825    gdb_29826                 Cn1cc(ncc1=O)O       3.30013    1.398470    0.988250   2.8309   73.60 -0.2053 -0.0620  0.1433  1120.7213  0.113458 -454.003746 -453.995794 -453.994850 -454.036525  29.463 -1550.805662 -1559.147139 -1567.444063 -1447.989568
29826    gdb_29827                 Cc1cc(cn1C)C=O       3.64107    1.062050    0.830770   6.0756   85.23 -0.2170 -0.0209  0.1961  1362.7951  0.147387 -402.009988 -402.000903 -401.999959 -402.044036  32.586 -1839.659978 -1849.957400 -1860.033312 -1718.147880
29827    gdb_29828                 Cn1cc(cc1N)C=O       3.74070    1.066300    0.836410   5.7436   81.85 -0.2031 -0.0203  0.1828  1328.7203  0.136599 -418.055959 -418.047051 -418.046107 -418.089653  32.289 -1719.903023 -1729.422334 -1738.905250 -1604.546161
29828    gdb_29829                 Cn1cc(cc1O)C=O       3.84754    1.066070    0.839170   5.1063   77.37 -0.2043 -0.0222  0.1821  1303.3624  0.123795 -437.934770 -437.925875 -437.924931 -437.969223  31.563 -1656.126773 -1664.765689 -1673.655609 -1547.983754
29829    gdb_29830                 Cc1nc(cn1C)C=O       3.65764    1.100580    0.855080   7.4511   80.61 -0.2342 -0.0288  0.2054  1318.7877  0.135574 -418.067273 -418.058220 -418.057275 -418.101948  31.534 -1727.002659 -1736.430982 -1745.913271 -1612.261384
29830    gdb_29831                 Cn1cc(nc1N)C=O       3.77349    1.107540    0.862500   7.2775   77.55 -0.2161 -0.0277  0.1884  1283.3501  0.125275 -434.117810 -434.109195 -434.108251 -434.151213  31.020 -1610.110910 -1618.924902 -1627.814822 -1500.948817
29831    gdb_29832                 Cn1cc(nc1O)C=O       3.83116    1.110480    0.865660   6.1995   73.01 -0.2258 -0.0337  0.1920  1259.4772  0.112796 -453.999389 -453.990900 -453.989956 -454.033562  29.884 -1548.071606 -1556.076110 -1564.373034 -1446.130259
29832    gdb_29833                 Cc1cc(cn1C)C#C       3.87843    1.057930    0.839940   3.3337   91.70 -0.1948  0.0212  0.2160  1363.5685  0.146614 -364.828190 -364.818820 -364.817876 -364.862473  34.352 -1862.255949 -1872.375159 -1882.451071 -1741.147340
29833    gdb_29834                 Cc1cc(cn1C)C#N       3.87257    1.061880    0.842150   7.0646   84.76 -0.2220 -0.0001  0.2218  1331.6856  0.136796 -380.937148 -380.928275 -380.927331 -380.970993  31.896 -1782.023904 -1791.565805 -1801.048721 -1667.017819
29834    gdb_29835                 Cn1cc(cc1N)C#C       3.96281    1.063230    0.845380   3.0832   88.05 -0.1875  0.0210  0.2085  1329.9886  0.135823 -380.873648 -380.864467 -380.863523 -380.907360  34.080 -1742.177082 -1751.525711 -1761.008627 -1627.087539
29835    gdb_29836                 Cn1cc(cc1N)C#N       3.96721    1.067090    0.847820   6.9358   81.23 -0.2096  0.0002  0.2097  1297.8335  0.125925 -396.982797 -396.974077 -396.973133 -397.016267  31.654 -1662.064891 -1670.813621 -1679.703541 -1553.200864
29836    gdb_29837                 Cn1cc(cc1O)C#C       4.06927    1.063810    0.847870   2.5031   83.35 -0.1862  0.0200  0.2062  1304.6191  0.123023 -400.752027 -400.742873 -400.741928 -400.786209  33.427 -1678.129748 -1686.606768 -1695.496060 -1570.072699
29837    gdb_29838                 Cn1cc(cc1O)C#N       4.07827    1.067080    0.850300   6.3157   76.66 -0.2102 -0.0009  0.2092  1272.7616  0.113118 -416.860890 -416.852161 -416.851217 -416.895710  30.931 -1597.838089 -1605.692620 -1613.989544 -1496.558764
29838    gdb_29839                 Cc1nc(cn1C)C#C       3.88219    1.098260    0.865370   4.5722   86.94 -0.2057  0.0116  0.2174  1317.8356  0.135019 -380.888511 -380.879239 -380.878295 -380.923435  33.149 -1751.503748 -1760.795274 -1770.278190 -1637.174746
29839    gdb_29840                 Cc1nc(cn1C)C#N       3.88031    1.101820    0.867480   8.0761   80.12 -0.2373 -0.0108  0.2265  1287.1868  0.125066 -396.995539 -396.986747 -396.985802 -397.029799  30.792 -1670.060610 -1678.764160 -1687.653453 -1561.692316
29840    gdb_29841                 Cn1cc(nc1N)C#C       3.98436    1.106560    0.872650   4.2831   83.54 -0.1951  0.0117  0.2067  1282.7291  0.124681 -396.938338 -396.929500 -396.928556 -396.971664  32.664 -1634.166468 -1642.841152 -1651.731072 -1525.212080
29841    gdb_29842                 Cn1cc(nc1N)C#N       3.98482    1.110460    0.874930   8.0098   76.79 -0.2208 -0.0103  0.2105  1251.9493  0.114617 -413.045665 -413.037249 -413.036305 -413.078810  30.357 -1552.910955 -1560.961268 -1569.258192 -1450.220362
29842    gdb_29843                 Cn1cc(nc1O)C#C       4.03697    1.109970    0.875420   3.2307   78.98 -0.2012  0.0061  0.2073  1258.9755  0.112190 -416.819954 -416.811223 -416.810278 -416.854349  31.577 -1572.150381 -1580.003656 -1588.299953 -1470.604365
29843    gdb_29844                 Cn1cc(nc1O)C#N       4.03448    1.113730    0.877640   6.8575   72.34 -0.2300 -0.0170  0.2130  1228.5720  0.102150 -432.926548 -432.918244 -432.917300 -432.961105  29.212 -1490.434904 -1497.666945 -1505.370873 -1395.367918
29844    gdb_29845             Cn1cc([nH]c1=O)C#C       4.09240    1.104910    0.874840   2.9471   81.39 -0.1951 -0.0134  0.1817  1257.3456  0.112436 -416.839035 -416.830419 -416.829475 -416.872301  31.503 -1584.123880 -1592.049319 -1600.346243 -1481.869406
29845    gdb_29846               CN1C=C(OC1=N)C#C       4.07240    1.128710    0.888750   2.8651   84.11 -0.1927 -0.0200  0.1727  1248.4333  0.111603 -416.800370 -416.791686 -416.790742 -416.834487  31.315 -1559.861245 -1567.744013 -1576.040937 -1458.140781
29846    gdb_29847               CN1C=C(OC1=N)C#N       4.11624    1.128210    0.890430   4.5822   76.95 -0.2182 -0.0414  0.1769  1219.3313  0.101480 -432.902492 -432.894178 -432.893234 -432.936999  29.019 -1475.339547 -1482.565314 -1490.269242 -1380.241186
29847    gdb_29848                Cn1cc(oc1=O)C#C       4.13706    1.129880    0.892520   4.5339   77.73 -0.2134 -0.0267  0.1867  1226.6242  0.100015 -436.708646 -436.700370 -436.699426 -436.741711  29.910 -1514.574548 -1521.824787 -1529.528715 -1418.931508
29848    gdb_29849                Cn1cc(oc1=O)C#N       4.12535    1.132790    0.893800   5.7611   70.92 -0.2423 -0.0518  0.1906  1198.3552  0.089804 -452.809585 -452.801688 -452.800744 -452.842529  27.707 -1429.310507 -1435.909392 -1443.020324 -1339.968913
29849    gdb_29850             Cn1cc([nH]c1=O)C=O       3.87121    1.126030    0.877160   4.4554   76.10 -0.2167 -0.0556  0.1611  1243.9473  0.113262 -454.024052 -454.015744 -454.014800 -454.057388  29.615 -1563.547860 -1571.665944 -1579.962868 -1461.081288
29850    gdb_29851               CN1C=C(OC1=N)C=O       3.91738    1.134250    0.884440   5.1819   78.25 -0.2149 -0.0551  0.1598  1242.9031  0.112322 -453.981471 -453.973015 -453.972071 -454.015799  29.570 -1536.827899 -1544.853112 -1553.150036 -1434.983816
29851    gdb_29852                Cn1cc(oc1=O)C=O       3.93145    1.137740    0.887350   6.6169   71.81 -0.2387 -0.0649  0.1739  1222.7395  0.100524 -473.888055 -473.879946 -473.879002 -473.921359  28.321 -1490.479457 -1497.833863 -1505.537791 -1394.730369
29852    gdb_29853               Cn1cc2c(c1)C=CC2       4.93069    1.223770    0.992820   1.8810   88.83 -0.1847  0.0131  0.1977  1188.7875  0.150175 -364.855505 -364.847903 -364.846958 -364.887553  29.653 -1879.396358 -1890.625004 -1900.700288 -1756.885265
29853    gdb_29854             Cn1cc2c(c1)nc[nH]2       5.25739    1.279070    1.035830   3.6294   79.96 -0.1802  0.0154  0.1956  1109.6361  0.127620 -396.969304 -396.961868 -396.960923 -397.001103  28.477 -1653.597912 -1663.152364 -1672.041656 -1543.685318
29854    gdb_29855                Cn1cc2c(c1)ocn2       5.32951    1.290950    1.046380   3.1116   75.13 -0.2015 -0.0013  0.2002  1085.6674  0.115524 -416.839150 -416.832139 -416.831195 -416.870726  26.666 -1584.196044 -1593.128634 -1601.425558 -1480.881079
29855    gdb_29856                CN1C=C2CCN2C1=O       3.42288    1.490180    1.061250   4.0035   77.13 -0.1835  0.0373  0.2208  1109.7779  0.137590 -418.028363 -418.020222 -418.019278 -418.061595  29.572 -1702.586284 -1712.586895 -1722.069811 -1586.939513
29856    gdb_29857                Cn1cc2c(c1)CCC2       4.47348    1.170700    0.956730   1.6296   88.33 -0.1942  0.0421  0.2363  1266.0285  0.174065 -366.059729 -366.051663 -366.050719 -366.092348  31.166 -2007.206136 -2019.920723 -2031.182627 -1871.682389
29857    gdb_29858                Cn1cc2c(c1)NCC2       4.62809    1.191740    0.972790   1.5015   85.39 -0.1682  0.0471  0.2153  1228.5949  0.162698 -382.096980 -382.089010 -382.088066 -382.129413  30.774 -1881.977302 -1893.862950 -1904.531858 -1752.714213
29858    gdb_29859                Cn1cc2c(c1)OCC2       4.69652    1.205640    0.980740   1.9943   80.95 -0.1826  0.0418  0.2244  1203.5731  0.150017 -401.973702 -401.965798 -401.964854 -402.006298  29.818 -1816.890186 -1827.928697 -1838.004609 -1694.466945
29859    gdb_29860                Cn1cc2c(c1)COC2       4.80659    1.166260    0.956300   3.5517   80.63 -0.2058  0.0332  0.2390  1219.2943  0.149787 -401.972970 -401.964901 -401.963957 -402.006190  29.639 -1816.430850 -1827.365821 -1837.441733 -1694.399174
29860    gdb_29861                Cn1cc2c(c1)OCO2       4.94139    1.241930    1.010810   1.8304   73.31 -0.1873  0.0403  0.2276  1138.6449  0.125982 -437.885538 -437.877943 -437.876999 -437.917688  28.402 -1625.233250 -1634.687928 -1643.577848 -1515.645078
29861    gdb_29862                 Cc1cn(ccc1=O)C       3.03504    1.364040    0.952490   6.4744   84.84 -0.2070 -0.0084  0.1986  1223.3146  0.148602 -402.014459 -402.005742 -402.004798 -402.048077  31.974 -1842.465570 -1852.993916 -1863.069828 -1720.683644
29862    gdb_29863               Cn1ccc(=O)c(c1)N       3.19687    1.366310    0.963900   6.0408   83.20 -0.1855 -0.0070  0.1785  1185.6454  0.138021 -418.067074 -418.058727 -418.057782 -418.100363  31.574 -1726.877785 -1736.749129 -1746.231418 -1611.266782
29863    gdb_29864               Cn1ccc(=O)c(c1)O       3.29161    1.368090    0.972350   6.1242   78.08 -0.2035 -0.0185  0.1851  1159.1687  0.126079 -437.950461 -437.942564 -437.941620 -437.983501  29.547 -1665.973017 -1675.238187 -1684.128107 -1556.943328
29864    gdb_29865             CN1C=NC(=N)C(C)=C1       3.03823    1.405990    0.972780   5.9301   86.40 -0.2010 -0.0113  0.1897  1207.4661  0.149384 -398.174258 -398.165619 -398.164675 -398.207760  31.771 -1781.865771 -1792.442435 -1802.518347 -1659.650863
29865    gdb_29866             CN1C=NC(=N)C(N)=C1       3.19940    1.409480    0.985360   5.4131   84.67 -0.1823 -0.0001  0.1822  1169.0896  0.138768 -414.227290 -414.219033 -414.218089 -414.260005  31.514 -1666.539657 -1676.466850 -1685.949766 -1550.208274
29866    gdb_29867             CN1C=NC(=N)C(O)=C1       3.29176    1.410280    0.993490   5.1184   79.49 -0.1991 -0.0119  0.1873  1143.1041  0.126779 -434.110519 -434.102712 -434.101767 -434.142907  29.527 -1605.535742 -1614.856761 -1623.746053 -1495.736727
29867    gdb_29868                 Cc1cn(cnc1=O)C       3.08002    1.402680    0.975440   7.4259   79.94 -0.2273 -0.0197  0.2077  1186.6326  0.136919 -418.071842 -418.063286 -418.062342 -418.105386  30.918 -1729.869748 -1739.609943 -1749.092859 -1614.418760
29868    gdb_29869               Cn1cc(c(=O)nc1)N       3.24643    1.407300    0.988670   7.0951   78.28 -0.1998 -0.0140  0.1858  1147.7763  0.126427 -434.124986 -434.116875 -434.115931 -434.157610  30.561 -1614.613915 -1623.744171 -1632.634091 -1504.962992
29869    gdb_29870               Cn1cc(c(=O)nc1)O       3.32862    1.410040    0.996710   6.6819   73.09 -0.2207 -0.0266  0.1942  1122.2226  0.114572 -454.006984 -453.999341 -453.998397 -454.039289  28.487 -1552.837536 -1561.372914 -1569.669838 -1449.724003
29870    gdb_29871               CN1C=CC(=N)N=C1O       3.25395    1.444280    1.006620   5.4196   77.68 -0.2035 -0.0084  0.1951  1127.3738  0.126540 -434.116795 -434.108679 -434.107735 -434.150266  29.908 -1609.473989 -1618.601107 -1627.491027 -1500.354566
29871    gdb_29872                 Cc1cc(=O)ccn1C       3.08371    1.357530    0.953820   7.1551   84.06 -0.2073 -0.0058  0.2015  1212.2889  0.148865 -402.011286 -402.002799 -402.001855 -402.044491  31.772 -1840.474484 -1851.147157 -1861.223069 -1718.433397
29872    gdb_29873                 Cn1ccc(=O)cc1N       3.18164    1.367040    0.963690   7.4632   80.81 -0.2021 -0.0005  0.2016  1177.8783  0.138132 -418.062781 -418.054560 -418.053615 -418.095372  31.460 -1724.183889 -1734.134299 -1743.616588 -1608.134885
29873    gdb_29874                 Cn1ccc(=O)cc1O       3.25479    1.366570    0.968310   6.2144   76.27 -0.2097 -0.0048  0.2049  1154.8551  0.125507 -437.944632 -437.936512 -437.935568 -437.977438  30.445 -1662.315267 -1671.440503 -1680.330423 -1553.138741
29874    gdb_29875                 Cc1nc(=O)ccn1C       3.10664    1.423320    0.988180   7.9132   79.10 -0.2226 -0.0179  0.2047  1165.4927  0.136901 -418.070546 -418.062110 -418.061165 -418.103969  30.893 -1729.056496 -1738.871992 -1748.354281 -1613.529579
29875    gdb_29876                 Cn1ccc(=O)nc1N       3.21089    1.437960    1.001100   8.1942   75.85 -0.2188 -0.0119  0.2069  1129.4463  0.126552 -434.130045 -434.121979 -434.121035 -434.162653  30.392 -1617.788483 -1626.946977 -1635.836897 -1508.127520
29876    gdb_29877                 Cn1ccc(=O)nc1O       3.28625    1.438010    1.006610   6.7082   71.33 -0.2294 -0.0196  0.2098  1106.7898  0.114278 -454.015579 -454.007696 -454.006752 -454.048474  28.927 -1558.230976 -1566.615752 -1574.912676 -1455.487673
29877    gdb_29878               CN1C=NC(=N)C=C1C       3.10766    1.396960    0.975500   6.6617   86.10 -0.1995 -0.0113  0.1882  1197.8236  0.149502 -398.171906 -398.163413 -398.162468 -398.205106  31.644 -1780.389870 -1791.058151 -1801.133435 -1657.985455
29878    gdb_29879               CN1C=NC(=N)C=C1O       3.28414    1.405190    0.990240   5.8924   78.27 -0.1981 -0.0103  0.1878  1140.6275  0.126241 -434.103911 -434.095805 -434.094860 -434.136682  30.272 -1601.389163 -1610.522556 -1619.411849 -1491.830484
29879    gdb_29880               CN1C=NC(=N)N=C1C       3.12939    1.461170    1.008660   7.4584   80.96 -0.2199 -0.0281  0.1918  1152.9277  0.137508 -414.227894 -414.219449 -414.218505 -414.261447  30.751 -1666.918673 -1676.727893 -1686.210809 -1551.113142
29880    gdb_29881               CN1C=NC(=N)N=C1O       3.31292    1.475210    1.027300   6.3699   73.20 -0.2225 -0.0255  0.1970  1094.6391  0.114972 -450.171993 -450.164115 -450.163170 -450.204897  28.750 -1495.507059 -1503.894344 -1512.190641 -1392.409213
29881    gdb_29882                 Cc1cc(=O)ncn1C       3.12833    1.392260    0.975240   8.2194   79.19 -0.2239 -0.0192  0.2047  1176.4268  0.137156 -418.069640 -418.061316 -418.060372 -418.102695  30.718 -1728.487973 -1738.373750 -1747.856666 -1612.730133
29882    gdb_29883                 Cn1cnc(=O)cc1N       3.23154    1.401920    0.985360   8.8009   76.15 -0.2170 -0.0112  0.2058  1142.0046  0.126448 -434.121705 -434.113629 -434.112685 -434.154276  30.420 -1612.555058 -1621.707277 -1630.597197 -1502.870877
29883    gdb_29884                 Cn1cnc(=O)cc1O       3.30360    1.401240    0.990030   7.4630   71.73 -0.2267 -0.0171  0.2096  1119.2785  0.113932 -454.002697 -453.994787 -453.993843 -454.035298  29.275 -1550.147405 -1558.515238 -1566.812162 -1447.219614
29884    gdb_29885                 Cc1nc(=O)ncn1C       3.15043    1.457360    1.009020   8.8094   74.24 -0.2390 -0.0359  0.2032  1131.9282  0.125109 -434.127329 -434.119012 -434.118067 -434.161026  29.856 -1616.084169 -1625.085158 -1633.974450 -1507.106563
29885    gdb_29886                 Cn1cnc(=O)nc1N       3.25754    1.472690    1.022320   9.4219   71.15 -0.2349 -0.0243  0.2106  1095.9306  0.114718 -450.187849 -450.179864 -450.178919 -450.220673  29.428 -1505.456842 -1513.776984 -1522.073280 -1402.308795
29886    gdb_29887                 Cn1cnc(=O)nc1O       3.33331    1.472080    1.027730   7.6884   66.79 -0.2466 -0.0335  0.2131  1073.7223  0.102590 -470.072079 -470.064354 -470.063410 -470.104909  27.823 -1445.081063 -1452.675805 -1460.379733 -1348.674346
29887    gdb_29888               CN1C=CC(=N)NC1=O       3.24494    1.428880    0.998320   2.6236   77.49 -0.2230 -0.0265  0.1965  1134.0676  0.126880 -434.142766 -434.134714 -434.133770 -434.175867  29.737 -1625.771025 -1634.938304 -1643.828224 -1516.419424
29888    gdb_29889               CN1C=CC(=N)OC1=O       3.26008    1.473400    1.021350   4.3462   73.80 -0.2356 -0.0417  0.1939  1101.4859  0.113598 -454.012308 -454.004265 -454.003321 -454.045929  28.889 -1556.178394 -1564.462768 -1572.759692 -1453.890662
29889    gdb_29890               CN1C=CC(=O)NC1=N       3.28007    1.419290    0.996770   3.2510   76.55 -0.2236 -0.0294  0.1942  1130.5254  0.126903 -434.138542 -434.130593 -434.129649 -434.171178  29.819 -1623.120427 -1632.352339 -1641.242259 -1513.477034
29890    gdb_29891             Cn1ccc(=O)[nH]c1=O       3.26063    1.430030    1.000370   4.4076   71.28 -0.2434 -0.0398  0.2036  1111.3964  0.114761 -454.047693 -454.039805 -454.038861 -454.080921  28.631 -1578.382800 -1586.764438 -1595.061362 -1475.848457
29891    gdb_29892               CN1C=CC(=O)OC1=N       3.29790    1.457630    1.017240   4.7959   73.28 -0.2351 -0.0461  0.1890  1100.6155  0.113725 -454.009627 -454.001730 -454.000786 -454.042434  28.945 -1554.496043 -1562.872033 -1571.168957 -1451.697518
29892    gdb_29893               CN1C=NC(=N)NC1=O       3.34505    1.465300    1.025480   3.9127   72.37 -0.2432 -0.0391  0.2041  1094.7784  0.115515 -450.206079 -450.198195 -450.197251 -450.239073  28.508 -1516.896331 -1525.279851 -1533.576775 -1413.854961
29893    gdb_29894               CN1C=NC(=N)OC1=O       3.35884    1.501720    1.044530   4.4612   68.76 -0.2630 -0.0550  0.2080  1066.4601  0.102046 -470.069085 -470.061270 -470.060326 -470.102176  27.734 -1443.202302 -1450.740567 -1458.444495 -1346.959364
29894    gdb_29895               CN1C=NC(=O)NC1=N       3.34122    1.454240    1.019670   4.2408   71.54 -0.2544 -0.0411  0.2133  1095.2841  0.115456 -450.198337 -450.190583 -450.189638 -450.230899  28.553 -1512.038156 -1520.503253 -1528.799549 -1408.725702
29895    gdb_29896               CN1C=NC(=O)OC1=N       3.35423    1.494030    1.040340   5.1981   68.10 -0.2682 -0.0589  0.2093  1066.2587  0.102236 -470.068671 -470.060965 -470.060021 -470.101418  27.707 -1442.942513 -1450.549177 -1458.253105 -1346.483712
29896    gdb_29897               CC(=O)c1ccn(c1)C       4.08927    1.033310    0.833530   4.3449   82.98 -0.2180 -0.0174  0.2007  1372.6215  0.147379 -402.013431 -402.004297 -402.003353 -402.048191  32.580 -1841.820491 -1852.087166 -1862.163078 -1720.755180
29897    gdb_29898               Cn1ccc(c1)C(=O)N       4.19316    1.041330    0.840070   4.1075   78.59 -0.2152  0.0060  0.2211  1334.3007  0.137263 -418.082060 -418.073266 -418.072322 -418.116189  32.124 -1736.281635 -1745.872483 -1755.355399 -1621.197739
29898    gdb_29899               CC(=O)c1cn(cn1)C       4.27020    1.050330    0.851910   5.0668   78.47 -0.2331 -0.0272  0.2059  1335.1541  0.135975 -418.074384 -418.065394 -418.064449 -418.109209  31.315 -1731.464876 -1740.932732 -1750.415020 -1616.817727
29899    gdb_29900               Cn1cc(nc1)C(=O)N       4.40821    1.061450    0.860110   4.5893   74.02 -0.2326 -0.0009  0.2317  1294.1168  0.125816 -434.147485 -434.138712 -434.137768 -434.181725  30.960 -1628.732240 -1637.447085 -1646.337005 -1520.095372
29900    gdb_29901                Cn1ccc(c1)C2CC2       5.22018    0.914280    0.833680   1.9570   88.79 -0.1917  0.0471  0.2388  1440.9589  0.172135 -366.034753 -366.025995 -366.025051 -366.068883  32.807 -1991.533471 -2003.813822 -2015.075726 -1856.957891
29901    gdb_29902              CN1C=CC(=C1)C1CN1       4.25804    0.997590    0.857080   3.8549   84.07 -0.2045  0.0368  0.2413  1372.8192  0.161214 -382.074619 -382.066003 -382.065059 -382.109091  31.660 -1867.945573 -1879.425851 -1890.094759 -1739.961975
29902    gdb_29903              CN1C=CC(=C1)C1CO1       5.47812    0.918160    0.834230   3.5345   81.45 -0.2047  0.0367  0.2415  1390.9304  0.148221 -401.957719 -401.949222 -401.948278 -401.991687  30.979 -1806.860710 -1817.527108 -1827.603020 -1685.298411
29903    gdb_29904                Cn1ccc(c1)N2CC2       4.54052    1.030050    0.878890   2.2566   85.17 -0.1807  0.0470  0.2276  1344.4592  0.160201 -382.067133 -382.058460 -382.057515 -382.101512  31.927 -1863.248041 -1874.692550 -1885.360831 -1735.206085
29904    gdb_29905                Cn1cc(nc1)C2CC2       4.28253    1.004970    0.874880   3.4888   83.71 -0.2039  0.0315  0.2354  1368.7353  0.160784 -382.096531 -382.087898 -382.086953 -382.131757  31.473 -1881.695551 -1893.165160 -1903.833441 -1754.185094
29905    gdb_29906              CN1C=NC(=C1)C1CN1       5.68309    0.949620    0.868680   4.9541   81.09 -0.2071  0.0255  0.2326  1353.5356  0.150241 -398.141312 -398.133027 -398.132083 -398.174900  30.205 -1761.191860 -1771.990662 -1782.066574 -1639.030918
29906    gdb_29907              CN1C=NC(=C1)C1CO1       4.40426    1.023290    0.882210   3.6617   76.27 -0.2174  0.0249  0.2423  1312.1666  0.137030 -418.019474 -418.011211 -418.010267 -418.053280  29.592 -1697.008357 -1706.932412 -1716.415328 -1581.721776
29907    gdb_29908                Cn1cc(nc1)N2CC2       5.63831    0.986690    0.903370   3.1913   81.04 -0.2101  0.0321  0.2422  1320.8592  0.149295 -398.132941 -398.124643 -398.123699 -398.166768  30.350 -1755.938982 -1766.729627 -1776.805539 -1633.928014
29908    gdb_29909                 Cc1c(ccn1C)C#C       3.26339    1.284560    0.932500   3.1338   90.44 -0.1945  0.0204  0.2150  1242.7974  0.146591 -364.829355 -364.819980 -364.819035 -364.863548  34.351 -1862.986997 -1873.103070 -1883.178354 -1741.821912
29909    gdb_29910                 Cn1ccc(c1N)C#C       3.35626    1.297780    0.943830   2.9360   87.18 -0.1810  0.0283  0.2093  1211.4405  0.135942 -380.876604 -380.867479 -380.866535 -380.910115  34.031 -1744.031999 -1753.415768 -1762.898684 -1628.816326
29910    gdb_29911                 Cn1ccc(c1O)C#C       3.41232    1.308430    0.951520   2.0453   82.83 -0.1852  0.0298  0.2150  1188.2813  0.123316 -400.755957 -400.746934 -400.745990 -400.789893  33.128 -1680.595859 -1689.155082 -1698.045002 -1572.384442
29911    gdb_29912                 Cc1c(ccn1C)C#N       3.25499    1.294930    0.937260   6.6728   83.62 -0.2214  0.0001  0.2215  1212.5437  0.136729 -380.938397 -380.929474 -380.928529 -380.972407  31.895 -1782.807662 -1792.318189 -1801.800477 -1667.905117
29912    gdb_29913                 Cn1ccc(c1N)C#N       3.35290    1.307620    0.948490   6.2827   80.43 -0.2036  0.0096  0.2133  1181.5231  0.126042 -396.985983 -396.977314 -396.976370 -397.019328  31.591 -1664.064134 -1672.844868 -1681.734788 -1555.121669
29913    gdb_29914                 Cn1ccc(c1O)C#N       3.40957    1.314870    0.954690   5.4959   76.12 -0.2110  0.0096  0.2206  1160.3477  0.113554 -416.864228 -416.855713 -416.854769 -416.897867  30.561 -1599.932714 -1607.921531 -1616.218455 -1497.912301
29914    gdb_29915                 Cc1c(ncn1C)C#C       3.32444    1.300500    0.945890   4.7048   85.91 -0.2061  0.0106  0.2167  1215.2337  0.135393 -380.887831 -380.878742 -380.877798 -380.921591  32.933 -1751.077042 -1760.483402 -1769.966318 -1636.017619
29915    gdb_29916                 Cn1cnc(c1N)C#C       3.42379    1.312780    0.956920   4.7650   82.81 -0.1922  0.0196  0.2118  1184.2195  0.124580 -396.934420 -396.925490 -396.924546 -396.967900  32.665 -1631.707888 -1640.324841 -1649.214761 -1522.850136
29916    gdb_29917                 Cn1cnc(c1O)C#C       3.48178    1.320680    0.963300   3.8030   78.57 -0.1982  0.0194  0.2176  1162.4764  0.112068 -416.812754 -416.803992 -416.803048 -416.846482  31.658 -1567.632316 -1575.466139 -1583.763063 -1465.667751
29917    gdb_29918                 Cc1c(ncn1C)C#N       3.31669    1.310580    0.950590   7.9138   79.17 -0.2376 -0.0111  0.2265  1185.7026  0.125378 -396.994939 -396.986272 -396.985328 -397.028520  30.601 -1669.684105 -1678.466093 -1687.356013 -1560.889732
29918    gdb_29919                 Cn1cnc(c1N)C#N       3.42270    1.322380    0.961570   7.8061   76.18 -0.2180  0.0001  0.2181  1154.8902  0.114608 -413.042018 -413.033562 -413.032618 -413.075205  30.317 -1550.622430 -1558.647642 -1566.944566 -1447.958192
29919    gdb_29920                 Cn1cnc(c1O)C#N       3.47968    1.327630    0.966830   6.7688   71.93 -0.2281 -0.0023  0.2258  1134.6866  0.102119 -432.919330 -432.911031 -432.910087 -432.952847  29.214 -1485.905544 -1493.140723 -1500.844651 -1390.185949
29920    gdb_29921                 Cc1ccn(c1C#C)C       2.01518    1.899310    0.989930   1.6599   91.26 -0.1940  0.0046  0.1986  1188.3017  0.146386 -364.829402 -364.819808 -364.818864 -364.864571  34.409 -1863.016490 -1872.995138 -1883.071050 -1742.463854
29921    gdb_29922                 Cc1ccn(c1C#N)C       2.02035    1.915260    0.995530   4.2955   84.58 -0.2238 -0.0166  0.2072  1162.3851  0.136540 -380.935968 -380.926855 -380.925911 -380.970709  31.945 -1781.283443 -1790.674743 -1800.157659 -1666.839607
29922    gdb_29923                 Cn1ccc(c1C#C)N       2.03754    1.922220    0.996540   1.4828   88.52 -0.1751  0.0112  0.1863  1156.3823  0.135751 -380.875834 -380.866553 -380.865609 -380.909917  34.262 -1743.548817 -1752.834695 -1762.317611 -1628.692079
29923    gdb_29924                 Cn1ccc(c1C#N)N       2.04086    1.939670    1.001790   4.3231   81.85 -0.1995 -0.0081  0.1914  1130.6978  0.125838 -396.983314 -396.974491 -396.973547 -397.017456  31.816 -1662.389313 -1671.073410 -1679.963330 -1553.946972
29924    gdb_29925                 Cn1ccc(c1C#C)O       2.04080    1.933760    0.999170   2.3611   83.84 -0.1885  0.0040  0.1926  1134.6096  0.123270 -400.753730 -400.744660 -400.743715 -400.788412  33.038 -1679.198396 -1687.728126 -1696.617419 -1571.455101
29925    gdb_29926                 Cn1ccc(c1C#N)O       2.03874    1.952750    1.003710   3.9122   77.17 -0.2175 -0.0167  0.2008  1109.8938  0.113544 -416.859536 -416.851019 -416.850075 -416.893605  30.423 -1596.988442 -1604.976004 -1613.272928 -1495.237858
29926    gdb_29927               Cc1c(n(cn1)C)C#C       2.07155    1.878440    0.997390   3.0858   86.17 -0.2086 -0.0056  0.2030  1165.3820  0.135271 -380.891317 -380.882053 -380.881109 -380.925662  33.032 -1753.264539 -1762.561084 -1772.044000 -1638.572209
29927    gdb_29928               Cc1c(n(cn1)C)C#N       2.07414    1.894600    1.002550   3.5282   79.76 -0.2396 -0.0278  0.2118  1139.9659  0.125275 -396.996369 -396.987540 -396.986596 -397.030496  30.674 -1670.581443 -1679.261775 -1688.151695 -1562.129690
29928    gdb_29929                 Cn1cnc(c1C#C)N       2.10054    1.895650    1.003670   2.3576   83.72 -0.1831  0.0026  0.1857  1134.1563  0.124656 -396.941774 -396.932807 -396.931863 -396.975346  32.904 -1636.322589 -1644.916325 -1653.806245 -1527.522568
29929    gdb_29930                 Cn1cnc(c1C#N)N       2.10547    1.910580    1.008800   3.3057   77.24 -0.2089 -0.0175  0.1914  1108.5129  0.114789 -413.048122 -413.039675 -413.038730 -413.081336  30.462 -1554.452745 -1562.483605 -1570.779901 -1451.805450
29930    gdb_29931                 Cn1cnc(c1C#C)O       2.15033    1.867420    1.005770   2.8155   79.13 -0.1964 -0.0024  0.1941  1114.3729  0.112481 -416.819760 -416.811159 -416.810215 -416.853048  31.444 -1572.028644 -1579.963496 -1588.260420 -1469.787975
29931    gdb_29932                 Cn1cnc(c1C#N)O       2.15797    1.882090    1.011710   4.7931   72.63 -0.2269 -0.0243  0.2026  1088.2791  0.102649 -432.925076 -432.916991 -432.916047 -432.958031  28.911 -1489.511211 -1496.880676 -1504.584604 -1393.438955
29932    gdb_29933                 Cc1ccn(c1C=O)C       2.32038    1.678500    0.985860   2.7941   84.99 -0.2210 -0.0383  0.1827  1182.2438  0.147553 -402.011754 -402.002588 -402.001644 -402.046592  32.471 -1840.768159 -1851.014753 -1861.090665 -1719.751793
29933    gdb_29934                 Cn1ccc(c1C=O)N       2.36474    1.714020    1.000880   3.9212   82.85 -0.1905 -0.0270  0.1636  1142.2481  0.137062 -418.063177 -418.054601 -418.053657 -418.096165  32.087 -1724.432383 -1734.160027 -1743.642943 -1608.632499
29934    gdb_29935                 Cn1ccc(c1C=O)O       2.47604    1.698440    1.013860   5.0094   77.82 -0.2123 -0.0421  0.1702  1113.2333  0.125085 -437.943741 -437.935602 -437.934658 -437.976604  29.937 -1661.756156 -1670.869469 -1679.759389 -1552.615398
29935    gdb_29936               Cc1c(n(cn1)C)C=O       2.20467    1.752540    0.988440   4.5192   80.09 -0.2358 -0.0498  0.1859  1163.3248  0.136064 -418.068872 -418.059941 -418.058997 -418.102994  31.339 -1728.006046 -1737.510925 -1746.993841 -1612.917758
29936    gdb_29937                 Cn1cnc(c1C=O)N       2.37865    1.740560    1.012010   3.6552   77.68 -0.2002 -0.0342  0.1660  1116.6160  0.125705 -434.128486 -434.120049 -434.119105 -434.161343  30.956 -1616.810196 -1625.735884 -1634.625804 -1507.305483
29937    gdb_29938                 Cn1cnc(c1C=O)O       2.50340    1.720150    1.026190   5.7802   72.49 -0.2253 -0.0523  0.1730  1087.7411  0.113946 -454.005675 -453.997801 -453.996857 -454.038188  28.585 -1552.016127 -1560.406550 -1568.703474 -1449.033115
29938    gdb_29939               Cc1ccn(c(=O)c1)C       3.28014    1.329060    0.957020   3.9444   84.01 -0.2081 -0.0268  0.1813  1224.7734  0.148498 -402.031084 -402.022453 -402.021509 -402.064501  31.902 -1852.897908 -1863.480219 -1873.556131 -1730.989852
29939    gdb_29940               Cc1ccn(c(=O)n1)C       3.31828    1.392820    0.993100   5.4555   79.77 -0.2288 -0.0445  0.1843  1175.7345  0.136577 -418.085281 -418.076748 -418.075804 -418.118836  30.944 -1738.302841 -1748.057469 -1757.540385 -1622.858756
29940    gdb_29941                 Cn1ccc(cc1=O)N       3.31273    1.349770    0.965390   4.6681   81.25 -0.1996 -0.0129  0.1866  1183.0054  0.137863 -418.085317 -418.076974 -418.076029 -418.118131  31.835 -1738.325432 -1748.199286 -1757.681574 -1622.416362
29941    gdb_29942                 Cn1ccc(nc1=O)N       3.34421    1.424680    1.005610   5.7499   76.96 -0.2215 -0.0249  0.1966  1131.1573  0.126236 -434.149162 -434.140925 -434.139981 -434.181926  30.818 -1629.784573 -1638.835762 -1647.725682 -1520.221501
29942    gdb_29943       CN1C=CC([O-])=CC1=[NH2+]       3.18172    1.367040    0.963700   7.4620   80.81 -0.2021 -0.0005  0.2016  1177.8666  0.138132 -418.062781 -418.054559 -418.053615 -418.095374  31.461 -1724.183889 -1734.133672 -1743.616588 -1608.136140
29943    gdb_29944                 Cn1ccc(cc1=O)O       3.32523    1.351120    0.966490   2.8430   76.02 -0.2103 -0.0218  0.1885  1158.5890  0.125672 -437.962854 -437.954876 -437.953932 -437.995433  30.218 -1673.749736 -1682.964078 -1691.853998 -1564.430765
29944    gdb_29945                 Cn1ccc(nc1=O)O       3.35622    1.428510    1.008280   4.3403   71.73 -0.2335 -0.0379  0.1956  1106.9527  0.114516 -454.030129 -454.022440 -454.021496 -454.062520  28.671 -1567.361232 -1575.867744 -1584.164668 -1464.301664
29945    gdb_29946               Cc1cc(=O)n(cn1)C       3.34340    1.361030    0.978980   2.2874   79.11 -0.2349 -0.0361  0.1989  1186.9375  0.137117 -418.089954 -418.081542 -418.080598 -418.123119  30.715 -1741.235191 -1751.065747 -1760.548663 -1625.546377
29946    gdb_29947               CN1C=NC(C)=NC1=N       3.34278    1.422570    1.010340   2.3941   79.90 -0.2279 -0.0447  0.1832  1159.9921  0.137776 -414.245416 -414.237056 -414.236112 -414.278494  30.628 -1677.913885 -1687.776444 -1697.259360 -1561.810288
29947    gdb_29948               Cc1ncn(c(=O)n1)C       3.38398    1.424560    1.015110   4.0932   74.46 -0.2578 -0.0537  0.2040  1139.7374  0.125141 -434.146720 -434.138366 -434.137422 -434.180058  29.810 -1628.252196 -1637.229967 -1646.119887 -1519.049314
29948    gdb_29949                 Cn1cnc(cc1=O)N       3.37780    1.387380    0.989930   3.0110   76.65 -0.2146 -0.0213  0.1933  1143.2901  0.126568 -434.149548 -434.141410 -434.140466 -434.182144  30.615 -1630.026791 -1639.140104 -1648.030024 -1520.358298
29949    gdb_29950                 Cn1cnc(nc1=O)N       3.40753    1.462860    1.030030   4.1343   71.74 -0.2464 -0.0323  0.2142  1093.4887  0.114637 -450.215433 -450.207076 -450.206131 -450.248775  29.756 -1522.766050 -1530.852759 -1539.149055 -1419.943053
29950    gdb_29951               CN1C=NC(O)=CC1=N       3.37661    1.384930    0.988120   2.2308   76.85 -0.2050 -0.0265  0.1785  1139.9941  0.127096 -434.123430 -434.115699 -434.114755 -434.155551  29.645 -1613.637511 -1623.006220 -1631.896140 -1503.670951
29951    gdb_29952                 Cn1cnc(cc1=O)O       3.39982    1.389850    0.992630   3.8334   71.54 -0.2307 -0.0341  0.1966  1118.9957  0.114580 -454.028651 -454.020941 -454.019997 -454.060998  28.760 -1566.433774 -1574.927108 -1583.224032 -1463.346595
29952    gdb_29953               CN1C=NC(O)=NC1=N       3.40611    1.454910    1.025930   3.9798   71.85 -0.2297 -0.0412  0.1885  1093.1305  0.115719 -450.186693 -450.179129 -450.178185 -450.218836  28.348 -1504.731441 -1513.315765 -1521.612689 -1401.156061
29953    gdb_29954                 Cn1cnc(nc1=O)O       3.42146    1.464820    1.032270   3.1754   66.48 -0.2651 -0.0496  0.2155  1071.2729  0.103245 -470.090394 -470.082900 -470.081956 -470.122685  27.354 -1456.573891 -1464.313587 -1472.017515 -1359.828946
29954    gdb_29955                 Cc1c(ccn1C)C=O       3.26726    1.223670    0.900280   6.0399   84.27 -0.2169 -0.0218  0.1951  1268.0833  0.147283 -402.009012 -401.999870 -401.998926 -402.043207  32.643 -1839.047529 -1849.309184 -1859.385096 -1717.627675
29955    gdb_29956                 Cn1ccc(c1N)C=O       3.37856    1.227360    0.907310   6.1240   81.46 -0.1998 -0.0156  0.1842  1239.3384  0.136503 -418.056838 -418.047953 -418.047009 -418.090376  32.373 -1720.454603 -1729.988347 -1739.471263 -1604.999850
29956    gdb_29957                 Cn1ccc(c1O)C=O       3.44252    1.227710    0.910210   5.1106   77.23 -0.2084 -0.0195  0.1889  1220.1082  0.123834 -437.935603 -437.926820 -437.925875 -437.969583  31.380 -1656.649488 -1665.358685 -1674.247978 -1548.209658
29957    gdb_29958                 Cc1c(ncn1C)C=O       3.32751    1.238250    0.912750   7.6553   79.89 -0.2338 -0.0300  0.2038  1241.4191  0.135876 -418.064409 -418.055492 -418.054547 -418.098298  31.393 -1725.205474 -1734.719138 -1744.201426 -1609.970976
29958    gdb_29959                 Cn1cnc(c1N)C=O       3.45179    1.241070    0.919800   7.9809   77.34 -0.2150 -0.0223  0.1927  1212.5680  0.124978 -434.111889 -434.103186 -434.102242 -434.145362  31.147 -1606.395430 -1615.154200 -1624.044120 -1497.277262
29959    gdb_29960                 Cn1cnc(c1O)C=O       3.51851    1.240990    0.922740   6.7933   73.09 -0.2266 -0.0282  0.1984  1193.2809  0.112401 -453.989711 -453.981155 -453.980211 -454.023536  30.041 -1541.998573 -1549.961035 -1558.257959 -1439.838853
29960    gdb_29961               CN1C=CN(C=O)C1=N       3.63214    1.283630    0.954150   3.0303   76.00 -0.1968 -0.0270  0.1697  1174.9723  0.124690 -434.113745 -434.105116 -434.104171 -434.148214  30.605 -1607.560086 -1616.365293 -1625.254585 -1499.066918
29961    gdb_29962                Cn1ccn(c1=O)C=O       3.66852    1.294090    0.962470   4.4486   70.68 -0.2184 -0.0307  0.1877  1152.9002  0.113244 -454.025904 -454.017724 -454.016780 -454.058981  29.175 -1564.710007 -1572.908412 -1581.205336 -1462.080910
29962    gdb_29963                 Cn1ccc(c1)CC#C       3.54289    1.024350    0.802640   2.0480   84.80 -0.2018  0.0435  0.2453  1405.0267  0.147011 -364.813321 -364.804167 -364.803223 -364.848164  33.387 -1852.925518 -1863.180270 -1873.256182 -1732.168313
29963    gdb_29964                 Cn1ccc(c1)CC#N       4.66197    0.865400    0.812840   5.6896   80.59 -0.2182  0.0253  0.2436  1425.1533  0.136951 -380.922359 -380.913584 -380.912639 -380.957358  31.166 -1772.743673 -1782.347071 -1791.829359 -1658.461734
29964    gdb_29965                 Cn1cc(nc1)CC#C       3.75805    1.021230    0.811090   3.5935   80.26 -0.2185  0.0311  0.2496  1379.0973  0.135841 -380.876444 -380.867545 -380.866601 -380.910964  32.008 -1743.931597 -1753.457184 -1762.940100 -1629.349081
29965    gdb_29966                 Cn1cc(nc1)CC#N       3.79458    1.025930    0.815780   4.6286   75.28 -0.2336  0.0180  0.2516  1345.3118  0.125655 -396.985680 -396.977151 -396.976207 -397.020154  29.837 -1663.873999 -1672.742584 -1681.632504 -1555.639992
29966    gdb_29967                 Cn1ccc(c1)CC=O       3.90199    0.889300    0.776600   3.9564   81.70 -0.2087 -0.0097  0.1991  1468.6473  0.147065 -401.993438 -401.984270 -401.983325 -402.029487  32.106 -1829.274704 -1839.520043 -1849.595328 -1709.018251
29967    gdb_29968                 Cn1ccc(c1)NC=O       5.50641    0.919420    0.791950   4.9965   80.86 -0.1940  0.0196  0.2136  1400.8075  0.137078 -418.064821 -418.056138 -418.055194 -418.098944  31.301 -1725.464007 -1735.124508 -1744.607424 -1610.376347
29968    gdb_29969               CN1C=CC(OC=N)=C1       6.16710    0.827480    0.750190   4.8067   80.22 -0.2081  0.0219  0.2300  1491.6488  0.136230 -418.030523 -418.021709 -418.020765 -418.065162  31.298 -1703.941704 -1713.520001 -1723.002917 -1589.177838
29969    gdb_29970                 Cn1ccc(c1)OC=O       5.93604    0.827020    0.752870   5.8614   74.51 -0.2190  0.0057  0.2247  1461.2978  0.123938 -437.934009 -437.925352 -437.924408 -437.968658  30.283 -1655.649239 -1664.437502 -1673.327422 -1547.629212
29970    gdb_29971                 Cn1cc(nc1)CC=O       4.64195    0.843610    0.779300   5.2769   76.97 -0.2209 -0.0119  0.2090  1464.7251  0.135904 -418.055987 -418.047079 -418.046135 -418.091405  30.775 -1719.920593 -1729.439904 -1738.922820 -1605.645556
29971    gdb_29972                 Cn1cc(nc1)NC=N       3.78289    1.096350    0.854580   1.1872   80.00 -0.1883  0.0262  0.2145  1318.0091  0.138383 -414.231635 -414.223103 -414.222159 -414.265294  30.978 -1669.266184 -1679.020811 -1688.503727 -1553.527169
29972    gdb_29973                 Cn1cc(nc1)NC=O       3.80867    1.101750    0.859190   2.7704   75.08 -0.2049  0.0111  0.2160  1289.4273  0.126120 -434.133931 -434.125614 -434.124670 -434.167520  29.714 -1620.226983 -1629.227972 -1638.117892 -1511.181607
29973    gdb_29974               CN1C=NC(OC=N)=C1       7.11428    0.839770    0.754690   5.3113   76.82 -0.2114  0.0177  0.2291  1459.5627  0.125159 -434.097590 -434.088954 -434.088010 -434.132776  29.928 -1597.422678 -1606.223492 -1615.113412 -1489.379434
29974    gdb_29975                 Cn1cc(nc1)OC=O       7.00516    0.835710    0.756770   6.9110   70.97 -0.2270  0.0051  0.2321  1430.4289  0.112889 -453.999440 -453.991068 -453.990124 -454.033470  28.920 -1548.103609 -1556.181532 -1564.478456 -1446.072528
29975    gdb_29976               CC1C=CC2=C1C=CN2       3.18913    1.590460    1.123950   1.5015   86.41 -0.1759  0.0018  0.1777  1080.7084  0.150541 -364.857601 -364.850180 -364.849235 -364.889154  29.936 -1880.711616 -1892.053842 -1902.129126 -1757.889907
29976    gdb_29977               CC1C=CC2=C1C=CO2       3.24187    1.596270    1.132670   1.0161   81.76 -0.1915 -0.0143  0.1773  1059.7867  0.138027 -384.723981 -384.716836 -384.715892 -384.755410  28.471 -1809.134802 -1819.761667 -1829.244583 -1692.972846
29977    gdb_29978               CC1C=CC2=C1N=CN2       3.19037    1.650310    1.153000   3.0438   81.43 -0.1901 -0.0078  0.1823  1044.0655  0.139186 -380.914281 -380.907071 -380.906127 -380.945738  28.582 -1767.674655 -1778.260105 -1787.743021 -1651.170079
29978    gdb_29979               CC1C=CC2=C1N=CO2       3.24123    1.652520    1.160080   1.5081   76.96 -0.2071 -0.0254  0.1817  1024.7888  0.126591 -400.780929 -400.773949 -400.773005 -400.812294  27.263 -1696.266014 -1706.107237 -1714.997157 -1586.441271
29979    gdb_29980                 Cn1ccc2c1C=CC2       3.19192    1.634730    1.095930   1.6478   87.72 -0.1743  0.0034  0.1777  1090.8465  0.149862 -364.854163 -364.846448 -364.845504 -364.886594  29.780 -1878.554241 -1889.711978 -1899.787890 -1756.283484
29980    gdb_29981               Cn1ccc2c1cc[nH]2       3.32110    1.663320    1.116050   0.1036   82.77 -0.1694  0.0366  0.2060  1053.3863  0.138954 -380.917031 -380.909264 -380.908320 -380.949738  29.705 -1769.400305 -1779.636232 -1789.119148 -1653.680115
29981    gdb_29982                  Cn1ccc2c1cco2       3.39111    1.662550    1.123510   2.6197   78.33 -0.1843  0.0177  0.2021  1033.3700  0.126720 -400.784033 -400.776660 -400.775716 -400.816594  27.947 -1698.213802 -1707.808414 -1716.698334 -1589.139560
29982    gdb_29983               Cn1ccc2c1nc[nH]2       3.32005    1.736040    1.148440   1.5905   78.28 -0.1837  0.0234  0.2071  1014.7652  0.127901 -396.976980 -396.969535 -396.968591 -397.009172  28.144 -1658.414671 -1667.963475 -1676.853395 -1548.748688
29983    gdb_29984                  Cn1ccc2c1nco2       3.38736    1.731300    1.154270   1.8710   73.96 -0.1993  0.0017  0.2010   996.3644  0.115481 -416.843539 -416.836392 -416.835448 -416.875607  26.626 -1586.950181 -1595.797430 -1604.094354 -1483.943951
29984    gdb_29985                 Cn1cnc2c1C=CC2       3.28810    1.641940    1.110250   3.3714   82.50 -0.1885 -0.0062  0.1823  1065.2566  0.138641 -380.911466 -380.904029 -380.903085 -380.943437  28.459 -1765.908217 -1776.351222 -1785.834138 -1649.726181
29985    gdb_29986               Cn1cnc2c1cc[nH]2       3.43805    1.672160    1.133040   2.0184   78.02 -0.1840  0.0240  0.2079  1026.7698  0.128074 -396.977379 -396.970039 -396.969095 -397.009127  28.109 -1658.665047 -1668.279740 -1677.169660 -1548.720450
29986    gdb_29987                  Cn1cnc2c1cco2       3.51703    1.673780    1.142250   4.4309   73.56 -0.1999  0.0052  0.2051  1006.2415  0.115723 -416.842838 -416.835843 -416.834899 -416.874420  26.457 -1586.510297 -1595.452928 -1603.749852 -1483.199098
29987    gdb_29988               Cn1cnc2c1nc[nH]2       3.43267    1.741330    1.163730   0.3665   73.34 -0.1988  0.0115  0.2102   989.8143  0.116839 -413.034302 -413.027182 -413.026238 -413.066123  26.608 -1545.780570 -1554.644135 -1562.941059 -1442.259155
29988    gdb_29989                  Cn1cnc2c1nco2       3.51000    1.738810    1.171370   3.0390   69.02 -0.2162 -0.0105  0.2058   970.8870  0.104319 -432.899193 -432.892353 -432.891409 -432.930832  25.180 -1473.269395 -1481.420110 -1489.124038 -1376.371338
29989    gdb_29990               OC1C=CC2=C1C=CN2       3.26322    1.582120    1.114100   3.2730   78.81 -0.1829 -0.0151  0.1677  1040.5257  0.127073 -400.777203 -400.770020 -400.769076 -400.808612  28.700 -1693.927915 -1703.641754 -1712.531674 -1584.130783
29990    gdb_29991               OC1C=CC2=C1C=CO2       3.32362    1.583860    1.120130   0.8179   74.16 -0.1988 -0.0311  0.1677  1020.9762  0.114491 -420.642513 -420.635596 -420.634651 -420.673795  27.281 -1621.679666 -1630.671870 -1638.968167 -1518.540405
29991    gdb_29992               OC1C=CC2=C1N=CN2       3.27709    1.633170    1.139210   4.6943   73.68 -0.1976 -0.0248  0.1728  1006.8983  0.115559 -416.831631 -416.824616 -416.823672 -416.862982  27.442 -1579.477804 -1588.407884 -1596.704808 -1476.021650
29992    gdb_29993               OC1C=CC2=C1N=CO2       3.33655    1.631100    1.143690   2.4501   69.26 -0.2150 -0.0421  0.1729   988.8028  0.102928 -436.697399 -436.690628 -436.689684 -436.728625  26.136 -1507.516954 -1515.711594 -1523.415522 -1410.719926
29993    gdb_29994               CC1C=CC2=C1NC=C2       3.14209    1.617210    1.132280   2.0886   84.99 -0.1799  0.0101  0.1900  1075.6861  0.150571 -364.855862 -364.848427 -364.847483 -364.887470  29.913 -1879.620378 -1890.953818 -1901.029730 -1756.833182
29994    gdb_29995               CC1C=CC2=C1NC=N2       3.22476    1.628630    1.147770   3.8226   80.33 -0.1919  0.0007  0.1926  1047.6617  0.139242 -380.912750 -380.905548 -380.904604 -380.944238  28.525 -1766.713939 -1777.304408 -1786.787324 -1650.228816
29995    gdb_29996               CC1C=CC2=C1OC=C2       3.14387    1.654720    1.150250   0.3709   80.22 -0.1961 -0.0050  0.1911  1049.3777  0.138023 -384.721661 -384.714472 -384.713528 -384.753174  28.502 -1807.678981 -1818.278236 -1827.761152 -1691.569736
29996    gdb_29997               CC1C=CC2=C1OC=N2       3.22497    1.662510    1.163990   2.1194   75.74 -0.2094 -0.0155  0.1939  1023.0380  0.126627 -400.778911 -400.771917 -400.770972 -400.810329  27.250 -1694.999700 -1704.832139 -1713.721431 -1585.208216
29997    gdb_29998                 Cn1ccc2c1CC=C2       3.18574    1.640810    1.097860   2.3264   85.96 -0.1785  0.0129  0.1914  1086.4105  0.149853 -364.852723 -364.844974 -364.844030 -364.885444  29.747 -1877.650628 -1888.787030 -1898.862942 -1755.561849
29998    gdb_29999               Cn1ccc2c1[nH]cc2       3.25035    1.703010    1.125450   3.3732   81.86 -0.1747  0.0495  0.2242  1047.6464  0.138306 -380.911343 -380.903223 -380.902279 -380.945638  30.080 -1765.831034 -1775.845450 -1785.328366 -1651.107328
29999    gdb_30000               Cn1ccc2c1[nH]cn2       3.35790    1.704500    1.138760   5.2482   77.55 -0.1860  0.0348  0.2208  1021.2175  0.127235 -396.967029 -396.959316 -396.958372 -397.000611  28.505 -1652.170329 -1661.550961 -1670.440881 -1543.376583
30000    gdb_30001                  Cn1ccc2c1occ2       3.24732    1.752740    1.146800   1.6165   77.37 -0.1887  0.0321  0.2208  1019.1849  0.126601 -400.781259 -400.773844 -400.772900 -400.813482  28.099 -1696.473092 -1706.041349 -1714.931269 -1587.186752
30001    gdb_30002                  Cn1ccc2c1ocn2       3.35246    1.749960    1.158420   3.5976   73.16 -0.2016  0.0129  0.2146   994.4006  0.115159 -416.836867 -416.829634 -416.828690 -416.869062  26.844 -1582.763441 -1591.556724 -1599.853648 -1479.836904
30002    gdb_30003                 Cn1cnc2c1CC=C2       3.28605    1.644610    1.111260   4.0942   81.25 -0.1899  0.0036  0.1936  1061.9362  0.138731 -380.910306 -380.902876 -380.901932 -380.942268  28.385 -1765.180307 -1775.627704 -1785.110620 -1648.992623
30003    gdb_30004               Cn1cnc2c1[nH]cc2       3.34982    1.708100    1.139420   5.2790   77.50 -0.1853  0.0353  0.2207  1022.9669  0.127369 -396.967726 -396.960058 -396.959114 -396.999958  28.585 -1652.607702 -1662.016572 -1670.906492 -1542.966820
30004    gdb_30005               Cn1cnc2c1[nH]cn2       3.47041    1.713440    1.155480   7.1654   73.15 -0.1993  0.0214  0.2208   995.4337  0.116201 -413.023306 -413.016020 -413.015076 -413.055170  27.048 -1538.880481 -1547.639879 -1555.936803 -1435.386049
30005    gdb_30006                  Cn1cnc2c1occ2       3.34228    1.755580    1.159420   3.2503   72.99 -0.2008  0.0196  0.2205   995.6972  0.115389 -416.835513 -416.828376 -416.827432 -416.867409  26.685 -1581.913793 -1590.767318 -1599.064242 -1478.799632
30006    gdb_30007                  Cn1cnc2c1ocn2       3.46227    1.755920    1.173690   5.2560   68.77 -0.2163  0.0007  0.2170   969.8771  0.103875 -432.890867 -432.883925 -432.882981 -432.922619  25.478 -1468.044755 -1476.131464 -1483.835392 -1371.217607
30007    gdb_30008               OC1C=CC2=C1NC=C2       3.21745    1.609180    1.123500   1.3820   77.37 -0.1868 -0.0112  0.1756  1035.6595  0.127213 -400.776342 -400.769191 -400.768246 -400.807772  28.568 -1693.387630 -1703.121549 -1712.010842 -1583.603675
30008    gdb_30009               OC1C=CC2=C1NC=N2       3.31254    1.614890    1.135820   2.2965   72.61 -0.1993 -0.0209  0.1784  1009.0207  0.115825 -416.832459 -416.825529 -416.824585 -416.863779  27.214 -1579.997381 -1588.980800 -1597.277724 -1476.521774
30009    gdb_30010               OC1C=CC2=C1OC=C2       3.23696    1.635060    1.136450   1.8441   72.54 -0.2038 -0.0269  0.1769  1012.9643  0.114523 -420.639281 -420.632345 -420.631401 -420.670620  27.260 -1619.651557 -1628.631839 -1636.928763 -1516.548063
30010    gdb_30011               OC1C=CC2=C1OC=N2       3.32986    1.638640    1.147510   0.6331   68.01 -0.2176 -0.0376  0.1800   987.4467  0.103081 -436.696055 -436.689310 -436.688365 -436.727305  26.023 -1506.673582 -1514.884537 -1522.587838 -1409.891614
30011    gdb_30012                  Cn1ccc2c1CCC2       2.98913    1.556950    1.054430   1.9107   87.13 -0.1855  0.0497  0.2352  1159.8974  0.173950 -366.059045 -366.050826 -366.049882 -366.092235  31.140 -2006.776920 -2019.395498 -2030.657402 -1871.611481
30012    gdb_30013                  Cn1ccc2c1CCN2       3.09477    1.569040    1.068440   1.9895   83.92 -0.1623  0.0478  0.2102  1127.7115  0.162635 -382.093506 -382.085443 -382.084499 -382.126347  30.631 -1879.797336 -1891.624625 -1902.293533 -1750.790271
30013    gdb_30014                  Cn1ccc2c1CCO2       3.15117    1.574750    1.074210   3.0641   79.60 -0.1736  0.0423  0.2160  1106.4656  0.149814 -401.969705 -401.961670 -401.960726 -402.002796  29.809 -1814.382033 -1825.338340 -1835.414252 -1692.269409
30014    gdb_30015                  Cn1ccc2c1COC2       3.11179    1.561670    1.060710   2.9387   79.61 -0.1964  0.0406  0.2370  1112.7361  0.149649 -401.970435 -401.962276 -401.961332 -402.003961  29.628 -1814.840114 -1825.718610 -1835.794522 -1693.000457
30015    gdb_30016                  Cn1ccc2c1NCC2       3.01043    1.616980    1.081290   1.6585   83.66 -0.1686  0.0531  0.2216  1120.2385  0.162682 -382.094915 -382.086862 -382.085918 -382.127553  30.655 -1880.681496 -1892.515061 -1903.183969 -1751.547046
30016    gdb_30017                  Cn1ccc2c1OCC2       3.03330    1.654770    1.094650   0.8356   79.42 -0.1683  0.0573  0.2256  1094.6691  0.149713 -401.972010 -401.963815 -401.962871 -402.005534  30.025 -1815.828441 -1826.684347 -1836.760259 -1693.987528
30017    gdb_30018                  Cn1ccc2c1OCO2       3.21632    1.665810    1.118210   2.2099   71.93 -0.1685  0.0419  0.2104  1040.8950  0.125671 -437.877606 -437.869833 -437.868889 -437.910120  28.648 -1620.255848 -1629.598830 -1638.488750 -1510.896090
30018    gdb_30019                  Cn1cnc2c1CCC2       3.06788    1.563770    1.066240   3.7397   82.51 -0.2008  0.0363  0.2371  1135.1456  0.162821 -382.118075 -382.110113 -382.109169 -382.150846  29.806 -1895.214604 -1907.105273 -1917.774181 -1766.163614
30019    gdb_30020                  Cn1cnc2c1CCN2       3.19025    1.577900    1.082970   3.7244   79.34 -0.1719  0.0346  0.2065  1101.5446  0.151556 -398.154412 -398.146632 -398.145687 -398.186827  29.247 -1769.412228 -1780.527922 -1790.603207 -1646.515218
30020    gdb_30021                  Cn1cnc2c1CCO2       3.25160    1.585780    1.089860   4.9997   74.96 -0.1852  0.0275  0.2127  1079.9968  0.138794 -418.030084 -418.022338 -418.021394 -418.062709  28.367 -1703.666227 -1713.914704 -1723.397620 -1587.638558
30021    gdb_30022                  Cn1cnc2c1COC2       3.20415    1.566390    1.073390   4.1951   75.21 -0.2116  0.0260  0.2376  1087.9381  0.138523 -418.027399 -418.019559 -418.018615 -418.060266  28.291 -1701.981366 -1712.170857 -1721.653773 -1586.105554
30022    gdb_30023                  Cn1cnc2c1OCC2       3.10735    1.658190    1.104270   2.7180   74.99 -0.1825  0.0438  0.2264  1071.9455  0.138400 -418.027657 -418.019633 -418.018689 -418.061351  28.694 -1702.143263 -1712.217292 -1721.700208 -1586.786401
30023    gdb_30024                  Cn1cnc2c1OCO2       3.31249    1.673250    1.131850   3.9986   67.45 -0.1792  0.0270  0.2062  1016.4450  0.114311 -453.933505 -453.925923 -453.924979 -453.965934  27.372 -1506.728803 -1515.302458 -1523.599382 -1403.693080
30024    gdb_30025               CC1C=CC2=CC=CN12       3.16322    1.697460    1.177820   1.8878   86.96 -0.1839 -0.0091  0.1747  1044.6639  0.150426 -364.865291 -364.858017 -364.857073 -364.896807  29.242 -1885.537161 -1896.971630 -1907.047542 -1762.692234
30025    gdb_30026               CC1C=CC2=CN=CN12       3.22730    1.694800    1.184100   3.9696   81.75 -0.2021 -0.0204  0.1817  1021.7137  0.139409 -380.922079 -380.915043 -380.914098 -380.953457  27.755 -1772.567970 -1783.262606 -1792.744895 -1656.013821
30026    gdb_30027               CC1C=CC2=NC=CN12       3.23909    1.715940    1.195900   3.9858   81.35 -0.2023 -0.0224  0.1799  1016.1624  0.139230 -380.923920 -380.916873 -380.915929 -380.955291  27.873 -1773.723214 -1784.410948 -1793.893864 -1657.164673
30027    gdb_30028               CC1C=CC2=CNC=C12       3.17715    1.582300    1.119690   1.7637   86.09 -0.1878  0.0113  0.1991  1083.0512  0.150717 -364.859316 -364.851919 -364.850974 -364.890818  29.921 -1881.787794 -1893.145080 -1903.220364 -1758.934082
30028    gdb_30029               CC1C=CC2=COC=C12       3.21130    1.579290    1.122250   1.1309   81.37 -0.2067 -0.0074  0.1993  1064.6795  0.138401 -384.726042 -384.718961 -384.718017 -384.757391  28.330 -1810.428098 -1821.095124 -1830.578040 -1694.215942
30029    gdb_30030               Cn1cnc2c1c[nH]c2       3.39984    1.666820    1.126420   3.6856   78.69 -0.1792  0.0173  0.1966  1030.3792  0.127978 -396.969897 -396.962578 -396.961634 -397.001615  28.187 -1653.970024 -1663.597895 -1672.487815 -1544.006602
30030    gdb_30031                  Cn1cnc2c1coc2       3.43817    1.662700    1.128710   3.7573   74.29 -0.1952 -0.0076  0.1877  1012.7390  0.115529 -416.833604 -416.826599 -416.825654 -416.865180  26.614 -1580.715879 -1589.652234 -1597.948531 -1477.400915
30031    gdb_30032               OC1C=CC2=CNC=C12       3.25035    1.578910    1.115690   2.9849   78.60 -0.1974 -0.0041  0.1933  1039.8391  0.127303 -400.780791 -400.773646 -400.772702 -400.812131  28.648 -1696.179417 -1705.917102 -1714.807022 -1586.338987
30032    gdb_30033               OC1C=CC2=COC=C12       3.28954    1.575300    1.118860   1.3124   74.00 -0.2181 -0.0209  0.1972  1021.2683  0.114961 -420.646872 -420.640050 -420.639106 -420.678043  27.058 -1624.414978 -1633.466795 -1641.763719 -1521.206063
30033    gdb_30034               CC1C=CN2C=CC=C12       3.22679    1.639380    1.154710   1.4912   85.78 -0.1985 -0.0013  0.1972  1061.5303  0.150295 -364.859722 -364.852421 -364.851477 -364.891258  29.350 -1882.042563 -1893.460089 -1903.536001 -1759.210186
30034    gdb_30035               CC1C=CN2C=CN=C12       3.22576    1.705480    1.185480   3.1813   80.39 -0.2123 -0.0133  0.1991  1024.9575  0.139004 -380.918411 -380.911294 -380.910350 -380.949854  28.068 -1770.266267 -1780.910075 -1790.392991 -1653.752906
30035    gdb_30036               CC1C=CN2C=NC=C12       3.29840    1.634760    1.160640   3.7316   80.74 -0.2161 -0.0146  0.2014  1038.4759  0.139269 -380.916196 -380.909126 -380.908182 -380.947618  27.858 -1768.876335 -1779.549636 -1789.032552 -1652.349796
30036    gdb_30037                  Cn1ccn2c1ncc2       3.34662    1.797420    1.178290   3.3839   77.40 -0.1901  0.0259  0.2160   997.3046  0.127475 -396.974583 -396.967235 -396.966291 -397.006826  27.705 -1656.910532 -1666.520204 -1675.410124 -1547.276552
30037    gdb_30038               OC1C=CN2C=CC=C12       3.29926    1.639720    1.153420   2.0972   78.49 -0.2066 -0.0201  0.1865  1017.1051  0.126817 -400.780640 -400.773575 -400.772631 -400.812045  28.103 -1696.084663 -1705.872549 -1714.762469 -1586.285021
30038    gdb_30039               OC1C=CN2C=CN=C12       3.31311    1.695170    1.178340   3.9881   72.98 -0.2198 -0.0328  0.1870   984.6669  0.115275 -416.835793 -416.828844 -416.827900 -416.867190  26.957 -1582.089496 -1591.060992 -1599.357916 -1478.662208
30039    gdb_30040               OC1C=CN2C=NC=C12       3.37665    1.633960    1.159190   3.3345   73.49 -0.2302 -0.0331  0.1971   994.2046  0.115753 -416.836480 -416.829652 -416.828708 -416.867746  26.622 -1582.520595 -1591.568019 -1599.864943 -1479.011103
30040    gdb_30041                 Cc1cccn(c1=O)C       2.40719    1.811870    1.047060   3.3481   83.72 -0.2057 -0.0270  0.1787  1132.6148  0.148635 -402.031637 -402.023040 -402.022096 -402.064993  31.806 -1853.244920 -1863.848567 -1873.924479 -1731.298586
30041    gdb_30042                 Cn1cccc(c1=O)N       2.42072    1.866730    1.061830   2.5270   81.56 -0.1826 -0.0140  0.1687  1093.1000  0.138105 -418.084781 -418.076549 -418.075605 -418.117492  31.533 -1737.989087 -1747.932595 -1757.415511 -1622.015384
30042    gdb_30043               Cc1c(=O)n(ccn1)C       2.48866    1.818420    1.064450   3.4024   80.07 -0.2192 -0.0471  0.1721  1102.6526  0.136635 -418.077218 -418.068746 -418.067801 -418.110526  30.941 -1733.243236 -1743.036142 -1752.518430 -1617.644156
30043    gdb_30044                 Cn1ccnc(c1=O)N       2.51095    1.867170    1.078420   1.6720   77.49 -0.1956 -0.0284  0.1673  1064.2929  0.126021 -434.140293 -434.131878 -434.130934 -434.174717  30.897 -1624.219195 -1633.158688 -1642.048608 -1515.697789
30044    gdb_30045               CN1C=CN=C(O)C1=N       2.52333    1.845340    1.072930   2.0799   77.40 -0.1934 -0.0309  0.1625  1065.7241  0.126695 -434.111361 -434.103554 -434.102610 -434.143598  29.899 -1606.064105 -1615.385124 -1624.275044 -1496.170336
30045    gdb_30046                 Cc1cncn(c1=O)C       2.44223    1.829470    1.059610   1.7673   78.46 -0.2321 -0.0369  0.1952  1105.5818  0.137341 -418.087983 -418.079576 -418.078632 -418.121086  30.611 -1739.998371 -1749.832064 -1759.314980 -1624.270651
30046    gdb_30047                 Cn1cncc(c1=O)N       2.45350    1.887200    1.074780   1.0709   76.74 -0.2008 -0.0241  0.1766  1066.0663  0.126675 -434.139652 -434.131585 -434.130641 -434.172146  30.387 -1623.816962 -1632.974828 -1641.864748 -1514.084463
30047    gdb_30048               CN1C=NC=C(O)C1=N       2.46189    1.857270    1.065610   0.9107   76.44 -0.2014 -0.0232  0.1782  1069.8729  0.126675 -434.107729 -434.099839 -434.098895 -434.139930  30.054 -1603.784992 -1613.053928 -1621.943848 -1493.868633
30048    gdb_30049                 CC(=O)c1cccn1C       2.68558    1.547170    0.993730   2.0022   83.43 -0.2209 -0.0323  0.1887  1174.0937  0.147977 -402.016532 -402.007711 -402.006766 -402.050272  32.238 -1843.766397 -1854.229482 -1864.304766 -1722.061026
30049    gdb_30050                 Cn1cccc1C(=O)N       2.76014    1.558510    1.006530   1.9352   78.85 -0.2162 -0.0118  0.2044  1136.4475  0.137691 -418.083980 -418.075441 -418.074497 -418.117353  31.856 -1737.486452 -1747.237315 -1756.720231 -1621.928160
30050    gdb_30051                 CC(=O)c1nccn1C       2.69572    1.602710    1.017720   2.6463   78.79 -0.2356 -0.0451  0.1905  1138.3130  0.136317 -418.075636 -418.066866 -418.065922 -418.109701  31.122 -1732.250517 -1741.856425 -1751.339341 -1617.126461
30051    gdb_30052                 Cn1ccnc1C(=O)N       2.75694    1.632040    1.031710   1.5636   73.86 -0.2311 -0.0200  0.2112  1097.9746  0.126100 -434.148726 -434.140151 -434.139207 -434.182429  30.780 -1629.510979 -1638.350070 -1647.239990 -1520.537138
30052    gdb_30053                 CC(=O)c1cncn1C       2.71430    1.546330    0.997310   0.8910   77.79 -0.2411 -0.0441  0.1971  1152.6327  0.136640 -418.075018 -418.066315 -418.065371 -418.108851  30.975 -1731.862717 -1741.510667 -1750.993583 -1616.593078
30053    gdb_30054                 Cn1cncc1C(=O)N       2.79304    1.558190    1.009670   1.2391   73.42 -0.2361 -0.0222  0.2139  1114.8571  0.126359 -434.143000 -434.134573 -434.133629 -434.176450  30.629 -1625.917862 -1634.849825 -1643.739745 -1516.785262
30054    gdb_30055                  Cn1cccc1C2CC2       2.92758    1.379840    1.001740   2.0045   86.82 -0.1909  0.0449  0.2358  1217.5627  0.172276 -366.035721 -366.026985 -366.026041 -366.070007  32.595 -1992.140900 -2004.435056 -2015.696960 -1857.663211
30055    gdb_30056                CN1C=CC=C1C1CN1       2.96271    1.386320    1.009020   1.1714   83.51 -0.2006  0.0322  0.2329  1190.0868  0.161504 -382.076133 -382.067672 -382.066728 -382.109783  31.482 -1868.895622 -1880.473163 -1891.142071 -1740.396211
30056    gdb_30057                CN1C=CC=C1C1CO1       3.01842    1.402270    1.013670   1.3042   79.74 -0.2054  0.0298  0.2352  1166.4789  0.148407 -401.956692 -401.948232 -401.947288 -401.990749  30.788 -1806.216258 -1816.905874 -1826.981786 -1684.709808
30057    gdb_30058                  Cn1cccc1N2CC2       2.97961    1.463090    1.047130   1.7976   84.07 -0.1799  0.0508  0.2307  1159.8972  0.160536 -382.070050 -382.061558 -382.060614 -382.103663  31.752 -1865.078485 -1876.636573 -1887.305481 -1736.555856
30058    gdb_30059                  Cn1ccnc1C2CC2       3.01057    1.356670    1.015960   3.5927   83.46 -0.2016  0.0342  0.2357  1202.6612  0.160992 -382.099115 -382.090486 -382.089542 -382.134361  31.337 -1883.317034 -1894.789153 -1905.458061 -1755.819128
30059    gdb_30060                CN1C=CN=C1C1CN1       3.04573    1.379150    1.024080   3.9664   79.84 -0.2083  0.0223  0.2306  1169.7218  0.150220 -398.140275 -398.131946 -398.131002 -398.174309  30.156 -1760.541133 -1771.312325 -1781.388237 -1638.660060
30060    gdb_30061                CN1C=CN=C1C1CO1       3.26327    1.419270    1.066080   3.1210   75.82 -0.2181  0.0130  0.2311  1110.3604  0.137624 -418.017972 -418.010042 -418.009098 -418.050692  29.394 -1696.065838 -1706.198854 -1715.681770 -1580.097782
30061    gdb_30062                  Cn1ccnc1N2CC2       3.04306    1.452970    1.071720   2.2041   80.09 -0.2085  0.0357  0.2443  1138.0519  0.149519 -398.136900 -398.128635 -398.127691 -398.171667  30.228 -1758.423290 -1769.234643 -1779.310555 -1637.002181
30062    gdb_30063                  Cn1cncc1C2CC2       2.95914    1.380120    1.005170   4.0036   81.98 -0.2100  0.0331  0.2431  1196.0296  0.161309 -382.096098 -382.087661 -382.086717 -382.129862  31.141 -1881.423839 -1893.016440 -1903.685348 -1752.995965
30063    gdb_30064                CN1C=NC=C1C1CN1       2.99502    1.384100    1.011600   2.4155   78.70 -0.2194  0.0206  0.2400  1169.7820  0.150292 -398.136009 -398.127720 -398.126776 -398.169675  30.110 -1757.864180 -1768.660472 -1778.736384 -1635.752183
30064    gdb_30065                CN1C=NC=C1C1CO1       3.05420    1.405910    1.019100   2.7316   74.88 -0.2257  0.0188  0.2445  1142.8812  0.137337 -418.016316 -418.008090 -418.007146 -418.050212  29.366 -1695.026683 -1704.973956 -1714.456872 -1579.796578
30065    gdb_30066                   Cn1cccc1CC#C       3.03368    1.247120    1.002920   1.7236   84.68 -0.1994  0.0371  0.2365  1211.9457  0.147374 -364.813410 -364.804445 -364.803500 -364.847449  33.157 -1852.981366 -1863.354718 -1873.430002 -1731.719645
30066    gdb_30067                   Cn1cccc1CC#N       3.08230    1.258790    1.004770   3.3310   79.61 -0.2144  0.0202  0.2346  1181.5081  0.137150 -380.921942 -380.913337 -380.912393 -380.955979  31.004 -1772.482002 -1782.192076 -1791.674992 -1657.596399
30067    gdb_30068                   Cn1ccnc1CC#C       3.07602    1.280070    1.015510   3.4888   80.06 -0.2180  0.0246  0.2427  1180.0449  0.136128 -380.875183 -380.866415 -380.865471 -380.909131  31.858 -1743.140308 -1752.748099 -1762.231015 -1628.198857
30068    gdb_30069                   Cn1ccnc1CC#N       3.13813    1.298470    1.021580   3.9359   74.83 -0.2323  0.0088  0.2410  1145.5016  0.125765 -396.982944 -396.974475 -396.973531 -397.017248  29.759 -1662.157134 -1671.063370 -1679.953290 -1553.816450
30069    gdb_30070                   Cn1cncc1CC#C       3.09656    1.249710    1.004580   3.6237   79.83 -0.2194  0.0266  0.2460  1188.0736  0.136341 -380.873422 -380.864718 -380.863774 -380.907186  31.701 -1742.035265 -1751.683216 -1761.166132 -1626.978352
30070    gdb_30071                   Cn1cncc1CC#N       3.14876    1.260610    1.005490   3.3333   74.89 -0.2352  0.0095  0.2447  1158.3703  0.126084 -396.980957 -396.972624 -396.971679 -397.014597  29.588 -1660.910274 -1669.901850 -1678.791143 -1552.152924
30071    gdb_30072                   Cn1cccc1CC=O       3.01603    1.262200    0.990740   1.3175   81.32 -0.2045 -0.0263  0.1783  1201.7010  0.147681 -401.994505 -401.985682 -401.984738 -402.028679  31.813 -1829.944256 -1840.406086 -1850.481998 -1708.511224
30072    gdb_30073                   Cn1cccc1NC=O       3.05998    1.377880    1.076520   2.8824   77.46 -0.2010  0.0123  0.2133  1123.0394  0.137213 -418.064466 -418.055933 -418.054989 -418.097996  31.083 -1725.241242 -1734.995869 -1744.478785 -1609.781468
30073    gdb_30074                 CN1C=CC=C1OC=N       3.32856    1.172220    0.890150   2.3043   79.47 -0.2013  0.0107  0.2120  1275.3043  0.136240 -418.033068 -418.024247 -418.023303 -418.067911  31.238 -1705.538714 -1715.112619 -1724.595535 -1590.902860
30074    gdb_30075                   Cn1cccc1OC=O       3.32496    1.172500    0.897000   3.3084   74.06 -0.2126 -0.0066  0.2060  1243.9866  0.123997 -437.935629 -437.927022 -437.926077 -437.969990  30.222 -1656.665803 -1665.485442 -1674.374735 -1548.465054
30075    gdb_30076                   Cn1ccnc1CC=O       3.03420    1.294430    1.004790   2.2162   76.34 -0.2215 -0.0345  0.1870  1170.6027  0.136442 -418.055961 -418.047319 -418.046375 -418.090100  30.530 -1719.904278 -1729.590507 -1739.073423 -1604.826657
30076    gdb_30077                   Cn1ccnc1NC=O       3.14041    1.428320    1.077500   2.5053   73.25 -0.2144 -0.0016  0.2128  1092.5117  0.126120 -434.128186 -434.119877 -434.118933 -434.161762  29.646 -1616.621944 -1625.627953 -1634.517873 -1507.568410
30077    gdb_30078                 CN1C=CN=C1OC=N       3.41918    1.199210    0.892840   2.3000   75.13 -0.2139  0.0064  0.2203  1250.3018  0.125204 -434.100341 -434.091691 -434.090747 -434.135146  29.907 -1599.148956 -1607.940984 -1616.830904 -1490.866630
30078    gdb_30079                   Cn1ccnc1OC=O       3.41786    1.190690    0.892000   4.3486   70.02 -0.2257 -0.0132  0.2125  1226.9464  0.112796 -454.000817 -453.992344 -453.991400 -454.035361  28.966 -1548.967688 -1556.982233 -1565.279157 -1447.259147
30079    gdb_30080                   Cn1cncc1CC=O       3.05510    1.266290    0.995840   2.0053   76.11 -0.2238 -0.0353  0.1885  1176.8805  0.136501 -418.053969 -418.045328 -418.044384 -418.088099  30.450 -1718.654280 -1728.341136 -1737.824052 -1603.571012
30080    gdb_30081                   Cn1cncc1NC=O       3.12117    1.311640    0.928990   6.9068   75.15 -0.2045 -0.0022  0.2024  1195.0201  0.125635 -434.120439 -434.111966 -434.111022 -434.154478  30.021 -1611.760632 -1620.663729 -1629.553649 -1502.997634
30081    gdb_30082                 CN1C=NC=C1OC=N       2.95697    1.449240    1.147370   4.5628   71.82 -0.2162  0.0032  0.2194  1072.5989  0.125595 -434.091784 -434.083513 -434.082569 -434.125176  29.506 -1593.779361 -1602.809216 -1611.699136 -1484.610365
30082    gdb_30083                   Cn1cncc1OC=O       3.36716    1.169070    0.896210   3.2011   69.51 -0.2328 -0.0158  0.2170  1225.2754  0.112783 -453.992957 -453.984546 -453.983602 -454.027315  28.825 -1544.035468 -1552.088918 -1560.385842 -1442.210210
30083    gdb_30084               CN1C=CNC(=N)C1=O       2.47420    1.847590    1.064870   6.0411   77.93 -0.1963 -0.0220  0.1743  1075.7047  0.125854 -434.112351 -434.104096 -434.103152 -434.145541  30.586 -1606.685339 -1615.725233 -1624.615153 -1497.389586
30084    gdb_30085               CN1C=CNC(=O)C1=N       2.48735    1.851110    1.068310   4.9424   76.57 -0.1956 -0.0243  0.1714  1068.3208  0.126762 -434.123888 -434.115874 -434.114930 -434.156535  30.075 -1613.924910 -1623.116034 -1632.005954 -1504.288420
30085    gdb_30086             Cn1cc[nH]c(=O)c1=O       2.49952    1.837850    1.066270   6.3729   72.22 -0.2114 -0.0345  0.1769  1056.6849  0.114026 -454.018370 -454.010355 -454.009411 -454.051403  29.337 -1559.982354 -1568.284298 -1576.581222 -1457.325647
30086    gdb_30087               CN1C=COC(=N)C1=N       2.52162    1.851370    1.074680   3.7664   76.97 -0.2029 -0.0308  0.1721  1067.2565  0.125891 -434.087417 -434.079310 -434.078366 -434.120412  30.049 -1591.039029 -1600.171795 -1609.061715 -1481.620913
30087    gdb_30088               CN1C=COC(=N)C1=O       2.53134    1.844150    1.074160   5.2973   72.87 -0.2184 -0.0407  0.1778  1054.3169  0.113159 -453.981913 -453.973840 -453.972895 -454.015145  29.282 -1537.105258 -1545.370807 -1553.667103 -1434.573425
30088    gdb_30089               CN1C=COC(=O)C1=N       2.53765    1.853440    1.078290   4.6618   71.96 -0.2140 -0.0461  0.1679  1047.4767  0.113712 -453.988126 -453.980202 -453.979258 -454.020915  29.061 -1541.003972 -1549.363019 -1557.659943 -1438.194152
30089    gdb_30090                Cn1ccoc(=O)c1=O       2.54671    1.842410    1.076320   6.2412   67.53 -0.2322 -0.0558  0.1765  1035.7820  0.101002 -473.882315 -473.874398 -473.873454 -473.915427  28.351 -1486.877555 -1494.352443 -1502.056371 -1391.007985
30090    gdb_30091                CC1CC1C1=CC=CN1       3.48051    1.113060    1.033710   1.8480   86.24 -0.1927  0.0446  0.2373  1254.1547  0.172768 -366.042229 -366.033755 -366.032811 -366.075908  32.703 -1996.224728 -2008.683292 -2019.945196 -1861.366142
30091    gdb_30092                CC1CC1C1=CC=CO1       3.62005    1.144370    1.052470   0.4377   83.79 -0.2031  0.0210  0.2241  1219.9638  0.160283 -385.912489 -385.904324 -385.903379 -385.945635  31.361 -1927.082649 -1938.846560 -1949.514841 -1798.627164
30092    gdb_30093                CC1CC1C1=CN=CN1       3.55951    1.113270    1.035970   3.7663   81.68 -0.2123  0.0312  0.2436  1230.1045  0.161622 -382.101554 -382.093332 -382.092388 -382.134963  31.230 -1884.847528 -1896.575044 -1907.243952 -1756.196888
30093    gdb_30094                CC1CC1C1=CN=CO1       3.72229    1.140550    1.047580   2.2909   79.35 -0.2228  0.0053  0.2281  1199.3301  0.149090 -401.972974 -401.965005 -401.964061 -402.006012  30.011 -1816.433360 -1827.431082 -1837.506994 -1694.287478
30094    gdb_30095                CC1CC1C1=NC=CN1       3.53827    1.167330    1.056480   3.2689   81.56 -0.2121  0.0343  0.2463  1208.6061  0.161402 -382.102510 -382.094227 -382.093283 -382.136464  31.340 -1885.447427 -1897.136665 -1907.805573 -1757.138779
30095    gdb_30096                CC1CC1C1=NC=CO1       3.70511    1.142270    1.056270   1.0564   79.31 -0.2256  0.0085  0.2341  1200.8700  0.149001 -401.976282 -401.968324 -401.967380 -402.009334  30.068 -1818.509159 -1829.513785 -1839.589697 -1696.372063
30096    gdb_30097                CC1CN1C1=CC=CN1       3.62487    1.216740    1.027850   2.4031   83.52 -0.1724  0.0582  0.2305  1202.0740  0.160499 -382.075490 -382.067094 -382.066149 -382.108907  32.241 -1868.492134 -1880.110463 -1890.778743 -1739.846514
30097    gdb_30098                CC1CN1C1=CC=CO1       3.60912    1.200250    1.155870   1.3744   79.95 -0.1937  0.0262  0.2200  1143.7520  0.148095 -401.947582 -401.939487 -401.938542 -401.981405  30.621 -1800.499651 -1811.418308 -1821.493592 -1678.846364
30098    gdb_30099                CC1CN1C1=CN=CO1       3.71453    1.182910    1.165120   3.0023   75.64 -0.2141  0.0082  0.2223  1123.2816  0.136823 -418.007238 -417.999326 -417.998382 -418.041098  29.295 -1689.330157 -1699.474467 -1708.957383 -1574.077461
30099    gdb_30100                CC1CN1C1=NC=CN1       3.65129    1.184100    1.168630   2.5407   79.02 -0.2012  0.0386  0.2398  1141.6184  0.149606 -398.143761 -398.135717 -398.134773 -398.176857  30.565 -1762.728629 -1773.678661 -1783.754573 -1640.258953
30100    gdb_30101                CC1CN1C1=NC=CO1       3.66827    1.276710    1.139760   1.9031   75.20 -0.2124  0.0175  0.2300  1110.3401  0.137102 -418.013533 -418.005707 -418.004763 -418.046458  29.213 -1693.280326 -1703.478602 -1712.961518 -1577.440909
30101    gdb_30102                CC1NC1C1=CC=CN1       3.63037    1.056250    1.051540   3.0782   83.75 -0.1918  0.0417  0.2335  1248.7634  0.161407 -382.084190 -382.075868 -382.074924 -382.117583  31.874 -1873.951462 -1885.616227 -1896.285135 -1745.290782
30102    gdb_30103                CC1NC1C1=CC=CO1       3.77428    1.148090    1.019530   1.6608   80.68 -0.2087  0.0161  0.2248  1214.0460  0.148876 -401.952448 -401.944402 -401.943458 -401.985609  30.485 -1803.553110 -1814.502514 -1824.578426 -1681.484412
30103    gdb_30104                CC1NC1C1=CN=CN1       3.70220    1.061590    1.055660   4.9498   79.07 -0.2111  0.0289  0.2400  1222.4599  0.150156 -398.143102 -398.134993 -398.134049 -398.176422  30.439 -1762.315101 -1773.224345 -1783.300257 -1639.985986
30104    gdb_30105                CC1NC1C1=CN=CO1       3.88049    1.143310    1.018260   2.6651   76.11 -0.2291  0.0007  0.2298  1192.0134  0.137660 -418.012823 -418.004962 -418.004018 -418.045905  29.146 -1692.834794 -1703.011108 -1712.494024 -1577.093897
30105    gdb_30106                CC1NC1C1=NC=CN1       3.68995    1.121770    1.099320   2.8449   78.88 -0.2100  0.0317  0.2417  1186.8636  0.150387 -398.149930 -398.141966 -398.141022 -398.182799  30.291 -1766.599732 -1777.599965 -1787.675877 -1643.987611
30106    gdb_30107                CC1NC1C1=NC=CO1       3.89751    1.139960    1.011750   2.3146   76.20 -0.2311  0.0021  0.2332  1201.1580  0.137433 -418.013856 -418.005993 -418.005049 -418.047036  29.258 -1693.483011 -1703.658070 -1713.140986 -1577.803610
30107    gdb_30108                CC1OC1C1=CC=CN1       3.76068    1.075080    1.023200   2.9884   80.29 -0.2003  0.0318  0.2321  1233.6707  0.148611 -401.967598 -401.959406 -401.958462 -402.000788  31.099 -1813.059871 -1823.917659 -1833.993571 -1691.009371
30108    gdb_30109                CC1OC1C1=CC=CO1       3.88231    1.159570    1.008600   2.0101   77.03 -0.2189  0.0033  0.2222  1196.6037  0.136063 -421.835970 -421.827995 -421.827051 -421.869155  29.728 -1742.733055 -1752.838460 -1762.321376 -1627.416981
30109    gdb_30110                CC1OC1C1=CN=CN1       3.82938    1.075890    1.034030   4.4493   75.57 -0.2201  0.0193  0.2394  1206.6414  0.137336 -418.025865 -418.017878 -418.016934 -418.059039  29.671 -1701.018767 -1711.116014 -1720.598930 -1585.335600
30110    gdb_30111                CC1OC1C1=CN=CO1       3.99230    1.153620    1.007900   1.9940   72.44 -0.2400 -0.0119  0.2281  1174.7287  0.124804 -437.895566 -437.887774 -437.886830 -437.928665  28.411 -1631.525910 -1640.856969 -1649.746889 -1522.533244
30111    gdb_30112                CC1OC1C1=NC=CN1       3.78604    1.134740    1.092440   2.4863   75.19 -0.2191  0.0202  0.2393  1166.5952  0.137515 -418.031294 -418.023412 -418.022468 -418.064109  29.577 -1704.425513 -1714.588649 -1724.071565 -1588.517071
30112    gdb_30113                CC1OC1C1=NC=CO1       4.00047    1.147950    1.011380   2.4587   72.50 -0.2404 -0.0105  0.2298  1180.1340  0.124640 -437.896515 -437.888757 -437.887813 -437.929569  28.478 -1632.121416 -1641.473810 -1650.363730 -1523.100512
30113    gdb_30114                CN1CC1C1=CC=CN1       3.69469    1.112530    1.078010   2.1840   83.38 -0.2004  0.0344  0.2348  1207.8114  0.161003 -382.072417 -382.064104 -382.063160 -382.106267  31.675 -1866.563799 -1878.234211 -1888.903119 -1738.189890
30114    gdb_30115                CN1CC1C1=CC=CO1       3.75669    1.109040    1.087210   1.5996   79.60 -0.2168  0.0092  0.2260  1191.4839  0.148414 -401.942143 -401.934109 -401.933164 -401.975476  30.291 -1797.086630 -1808.043564 -1818.118849 -1675.125863
30115    gdb_30116                CN1CC1C1=CN=CN1       3.80797    1.096870    1.084210   3.5396   78.94 -0.2174  0.0206  0.2380  1187.4612  0.149778 -398.130862 -398.122787 -398.121843 -398.164325  30.264 -1754.634391 -1765.564970 -1775.640882 -1632.395010
30116    gdb_30117                CN1CC1C1=CN=CO1       3.83344    1.121670    1.086490   0.7650   74.93 -0.2350 -0.0060  0.2290  1164.7981  0.137164 -418.002254 -417.994391 -417.993446 -418.035538  28.966 -1686.202652 -1696.377710 -1705.859999 -1570.588511
30117    gdb_30118                CN1CC1C1=NC=CN1       3.83266    1.143240    1.080240   2.8108   80.05 -0.2113  0.0209  0.2322  1179.1109  0.149867 -398.135926 -398.127933 -398.126989 -398.168882  30.307 -1757.812096 -1768.794131 -1778.870043 -1635.254569
30118    gdb_30119                CN1CC1C1=NC=CO1       3.90511    1.159830    1.080330   1.2988   76.37 -0.2251 -0.0049  0.2201  1158.7058  0.137243 -418.005190 -417.997405 -417.996461 -418.038027  29.050 -1688.045018 -1698.269022 -1707.751938 -1572.150381
30119    gdb_30120                OC1CC1C1=CC=CN1       3.73713    1.129480    1.029830   2.9126   80.03 -0.2004  0.0358  0.2363  1199.8185  0.149007 -401.965047 -401.956926 -401.955982 -401.998456  31.434 -1811.459096 -1822.361437 -1832.437349 -1689.546020
30120    gdb_30121                OC1CC1C1=CC=CO1       3.78350    1.206450    1.054950   1.7125   76.64 -0.2094  0.0109  0.2203  1152.1522  0.136777 -421.834772 -421.827061 -421.826117 -421.867271  30.007 -1741.981299 -1752.252367 -1761.735283 -1626.234754
30121    gdb_30122                OC1CC1C1=CN=CN1       3.70665    1.172750    1.050210   3.3414   74.34 -0.2245  0.0236  0.2482  1157.5228  0.137826 -418.023540 -418.015558 -418.014614 -418.056910  29.945 -1699.559808 -1709.660193 -1719.143109 -1583.999633
30122    gdb_30123                OC1CC1C1=CN=CO1       3.88697    1.197610    1.053270   1.6857   72.30 -0.2266 -0.0046  0.2220  1131.8644  0.125452 -437.894352 -437.886796 -437.885852 -437.926806  28.744 -1630.764114 -1640.243265 -1649.133185 -1521.366705
30123    gdb_30124                OC1CC1C1=NC=CN1       3.86265    1.205050    1.026530   2.8699   75.57 -0.2055  0.0342  0.2397  1159.4048  0.138337 -418.029311 -418.021684 -418.020740 -418.061616  29.700 -1703.181163 -1713.504313 -1722.987229 -1586.952691
30124    gdb_30125                OC1CC1C1=NC=CO1       3.91306    1.227760    1.049200   2.4394   72.30 -0.2317 -0.0013  0.2304  1127.2136  0.125683 -437.902122 -437.894796 -437.893851 -437.934367  28.234 -1635.639859 -1645.263337 -1654.152630 -1526.111301
30125    gdb_30126                CC1CC1C1=CNC=C1       3.49990    1.077310    1.016570   1.7742   85.54 -0.1986  0.0491  0.2476  1272.6107  0.172642 -366.039566 -366.031036 -366.030092 -366.073379  32.876 -1994.553672 -2006.977095 -2018.238999 -1859.779171
30126    gdb_30127                CC1CC1C1=CNC=N1       3.56576    1.090430    1.056010   3.2240   81.58 -0.2119  0.0346  0.2465  1233.3566  0.161305 -382.101096 -382.092804 -382.091860 -382.134888  31.491 -1884.560129 -1896.243719 -1906.912627 -1756.149825
30127    gdb_30128                CC1CC1C1=COC=C1       3.54158    1.076730    1.017610   0.8441   81.07 -0.2171  0.0220  0.2391  1253.5824  0.160233 -385.907399 -385.899163 -385.898219 -385.941009  31.353 -1923.888628 -1935.607986 -1946.276894 -1795.724308
30128    gdb_30129                CC1CC1C1=COC=N1       3.61044    1.086350    1.056320   1.2483   77.17 -0.2326  0.0057  0.2383  1216.3041  0.148835 -401.970277 -401.962224 -401.961280 -402.003774  30.120 -1814.740968 -1825.685980 -1835.761892 -1692.883113
30129    gdb_30130                CC1CN1C1=CNC=C1       3.58798    1.182940    1.040190   2.0068   82.76 -0.1780  0.0485  0.2265  1204.4182  0.160532 -382.073574 -382.065200 -382.064256 -382.106838  32.264 -1867.289826 -1878.921961 -1889.590869 -1738.548197
30130    gdb_30131                CC1CN1C1=CNC=N1       3.65625    1.169260    1.145270   3.0048   78.92 -0.1953  0.0328  0.2281  1151.2598  0.149436 -398.138765 -398.130677 -398.129733 -398.172210  30.647 -1759.593594 -1770.516016 -1780.591928 -1637.342918
30131    gdb_30132                CC1CN1C1=COC=C1       3.65608    1.186620    1.019830   1.7485   78.51 -0.1952  0.0232  0.2184  1193.7981  0.148118 -401.941148 -401.933073 -401.932129 -401.974342  30.704 -1796.462258 -1807.393465 -1817.469377 -1674.414268
30132    gdb_30133                CC1CN1C1=COC=N1       3.69333    1.190920    1.117110   1.3827   74.50 -0.2106  0.0045  0.2150  1136.0014  0.136906 -418.006884 -417.999000 -417.998056 -418.040518  29.299 -1689.108018 -1699.269899 -1708.752815 -1573.713506
30133    gdb_30134                CC1NC1C1=CNC=C1       3.63514    1.044740    1.037680   0.8543   82.70 -0.1970  0.0488  0.2458  1256.8821  0.161509 -382.083955 -382.075665 -382.074721 -382.117193  31.901 -1873.803997 -1885.488842 -1896.157750 -1745.046053
30134    gdb_30135                CC1NC1C1=CNC=N1       3.71249    1.071680    1.054030   2.0603   78.59 -0.2115  0.0342  0.2457  1221.3005  0.150181 -398.145614 -398.137560 -398.136615 -398.178693  30.513 -1763.891403 -1774.835160 -1784.910445 -1641.411059
30135    gdb_30136                CC1NC1C1=COC=C1       3.67254    1.043490    1.043000   2.0028   78.13 -0.2157  0.0215  0.2372  1236.7633  0.149025 -401.951195 -401.943167 -401.942223 -401.984322  30.423 -1802.766841 -1813.727541 -1823.803453 -1680.676807
30136    gdb_30137                CC1NC1C1=COC=N1       3.74868    1.070280    1.059010   0.8731   74.06 -0.2323  0.0050  0.2372  1201.6557  0.137646 -418.014085 -418.006240 -418.005295 -418.047126  29.174 -1693.626711 -1703.813064 -1713.295353 -1577.860085
30137    gdb_30138                CC1OC1C1=CNC=C1       3.73507    1.060780    1.027430   2.4280   79.01 -0.2056  0.0400  0.2456  1235.5617  0.148670 -401.968112 -401.959912 -401.958967 -402.001342  31.143 -1813.382411 -1824.235179 -1834.310463 -1691.357011
30138    gdb_30139                CC1OC1C1=CNC=N1       3.81575    1.084400    1.045690   3.3303   74.88 -0.2210  0.0259  0.2469  1200.7864  0.137335 -418.028982 -418.021022 -418.020078 -418.062025  29.751 -1702.974712 -1713.088902 -1722.571818 -1587.209342
30139    gdb_30140                CC1OC1C1=COC=C1       3.77326    1.057750    1.033450   1.9611   74.48 -0.2248  0.0129  0.2377  1216.0990  0.136148 -421.834532 -421.826593 -421.825649 -421.867618  29.687 -1741.830697 -1751.958692 -1761.441608 -1626.452500
30140    gdb_30141                CC1OC1C1=COC=N1       3.85471    1.081730    1.049750   1.2683   70.41 -0.2428 -0.0036  0.2392  1182.1411  0.124777 -437.896591 -437.888846 -437.887902 -437.929554  28.429 -1632.169107 -1641.529659 -1650.419579 -1523.091100
30141    gdb_30142                CN1CC1C1=CNC=C1       3.75743    1.067380    1.039380   2.9236   82.98 -0.2006  0.0395  0.2401  1236.8368  0.161031 -382.071112 -382.062807 -382.061862 -382.104507  31.813 -1865.744899 -1877.420332 -1888.088612 -1737.085474
30142    gdb_30143                CN1CC1C1=CNC=N1       3.85862    1.128810    1.058450   4.1800   79.63 -0.2043  0.0267  0.2310  1189.2352  0.149852 -398.134245 -398.126241 -398.125297 -398.167128  30.377 -1756.757254 -1767.732386 -1777.808298 -1634.153918
30143    gdb_30144                CN1CC1C1=COC=C1       3.82697    1.068190    1.028130   1.1334   78.65 -0.2160  0.0125  0.2285  1221.4211  0.148511 -401.937775 -401.929729 -401.928785 -401.971005  30.367 -1794.345670 -1805.295075 -1815.370987 -1672.320270
30144    gdb_30145                CN1CC1C1=COC=N1       3.92004    1.125970    1.052220   1.4648   75.25 -0.2190 -0.0027  0.2163  1173.3822  0.137318 -418.002111 -417.994321 -417.993377 -418.034905  29.051 -1686.112918 -1696.333785 -1705.816701 -1570.191298
30145    gdb_30146                OC1CC1C1=CNC=C1       3.62494    1.156460    1.012060   3.1659   78.32 -0.2124  0.0325  0.2449  1198.8968  0.149026 -401.962228 -401.954050 -401.953106 -401.995578  31.504 -1809.690148 -1820.556721 -1830.632633 -1687.740049
30146    gdb_30147                OC1CC1C1=CNC=N1       3.86464    1.197710    1.026460   5.0635   75.79 -0.2091  0.0216  0.2308  1158.5741  0.138469 -418.030126 -418.022628 -418.021684 -418.062341  29.467 -1703.692583 -1714.096682 -1723.579598 -1587.407635
30147    gdb_30148                OC1CC1C1=COC=C1       3.67759    1.147320    1.013410   1.6900   73.89 -0.2304  0.0053  0.2357  1182.8725  0.136301 -421.828761 -421.820673 -421.819728 -421.864017  30.154 -1738.209343 -1748.243839 -1757.726128 -1624.192840
30148    gdb_30149                OC1CC1C1=COC=N1       3.91314    1.188080    1.025590   2.5207   71.38 -0.2253 -0.0068  0.2185  1142.7347  0.125885 -437.897260 -437.889941 -437.888997 -437.929418  28.261 -1632.588910 -1642.216781 -1651.106701 -1523.005759
30149    gdb_30150                CC1CC1N1C=CC=C1       3.51813    1.198100    1.044690   2.0194   85.09 -0.2002  0.0436  0.2438  1217.4728  0.172554 -366.033690 -366.025384 -366.024440 -366.066984  32.158 -1990.866429 -2003.430414 -2014.692318 -1855.766251
30150    gdb_30151                CC1CC1N1C=CN=C1       3.59028    1.195140    1.053040   3.9995   80.40 -0.2203  0.0301  0.2504  1192.6467  0.161422 -382.093299 -382.085203 -382.084259 -382.126485  30.748 -1879.667441 -1891.474023 -1902.142931 -1750.876867
30151    gdb_30152                OC1CC1N1C=CC=C1       3.62064    1.244110    1.087020   1.6129   78.23 -0.2129  0.0295  0.2424  1141.8796  0.148474 -401.955055 -401.946825 -401.945881 -401.988781  31.046 -1805.189026 -1816.022969 -1826.098881 -1683.474870
30152    gdb_30153                OC1CC1N1C=CN=C1       3.70956    1.247220    1.057900   3.5701   73.35 -0.2301  0.0190  0.2490  1131.1191  0.137441 -418.013041 -418.005145 -418.004201 -418.046037  29.705 -1692.971591 -1703.125942 -1712.608858 -1577.176728
30153    gdb_30154              CC1CC2=C(C)C=CN12       3.47101    1.269390    0.986300   2.0344   88.46 -0.1903  0.0557  0.2460  1254.2116  0.171593 -366.028982 -366.020178 -366.019234 -366.062994  32.883 -1987.912116 -2000.163602 -2011.425506 -1853.262490
30154    gdb_30155              CC1CC2=C(C)N=CN12       3.58809    1.271380    1.006170   3.9629   83.94 -0.2046  0.0453  0.2500  1222.5605  0.160474 -382.088841 -382.080321 -382.079377 -382.122382  31.525 -1876.870006 -1888.410524 -1899.079432 -1748.302197
30155    gdb_30156              CC1CC2=C(N)C=CN12       3.59085    1.269250    0.984730   2.2384   85.21 -0.1689  0.0522  0.2211  1222.5061  0.160919 -382.071485 -382.062957 -382.062013 -382.104692  32.603 -1865.978960 -1877.514458 -1888.183366 -1737.201563
30156    gdb_30157              CC1CC2=C(N)N=CN12       3.65727    1.281670    1.016940   3.5145   80.62 -0.1774  0.0461  0.2235  1184.1743  0.149909 -398.135120 -398.126879 -398.125935 -398.168090  31.157 -1757.306324 -1768.132737 -1778.208649 -1634.757581
30157    gdb_30158              CC1CC2=C(O)C=CN12       3.63877    1.266440    0.983570   3.0321   80.55 -0.1819  0.0450  0.2269  1198.9933  0.148472 -401.948619 -401.940361 -401.939417 -401.981469  31.581 -1801.150378 -1811.966750 -1822.042663 -1678.886524
30158    gdb_30159              CC1CC2=C(O)N=CN12       3.72977    1.277500    1.014580   3.3326   76.23 -0.1902  0.0395  0.2297  1162.5968  0.137662 -418.015918 -418.008051 -418.007107 -418.048466  29.938 -1694.776935 -1704.949483 -1714.432399 -1578.700947
30159    gdb_30160              CC1CC2=C(C1)C=CN2       4.35315    1.182810    0.964270   1.7320   86.24 -0.1872  0.0508  0.2380  1245.4308  0.174321 -366.063972 -366.056131 -366.055187 -366.096107  31.387 -2009.868656 -2022.724433 -2033.986337 -1874.041196
30160    gdb_30161              CC1CC2=C(C1)C=CO2       4.37441    1.197450    0.976610   0.8393   81.86 -0.2048  0.0253  0.2301  1218.6408  0.161883 -385.931438 -385.923877 -385.922933 -385.963464  29.925 -1938.973317 -1951.116244 -1961.785152 -1809.815022
30161    gdb_30162              CC1CC2=C(C1)N=CN2       4.39816    1.207300    0.984160   3.4765   81.79 -0.2034  0.0355  0.2389  1208.4494  0.163064 -382.122113 -382.114512 -382.113567 -382.154134  29.989 -1897.748486 -1909.865685 -1920.533965 -1768.226863
30162    gdb_30163              CC1CC2=C(C1)N=CO2       4.41142    1.221380    0.996300   1.9450   77.50 -0.2234  0.0077  0.2311  1182.6090  0.150520 -401.990105 -401.982723 -401.981779 -402.022090  28.690 -1827.183216 -1838.549287 -1848.625199 -1704.376567
30163    gdb_30164              CC1CC2=C(N1)C=CN2       3.75393    1.332560    1.114190   1.9655   82.54 -0.1632  0.0502  0.2133  1129.4401  0.162790 -382.100599 -382.092821 -382.091877 -382.132690  31.022 -1884.248257 -1896.254387 -1906.923295 -1754.770560
30164    gdb_30165              CC1CC2=C(N1)C=CO2       3.83113    1.338790    1.116500   1.4411   78.30 -0.1795  0.0250  0.2045  1110.3187  0.150415 -401.967430 -401.959983 -401.959038 -401.999386  29.433 -1812.954450 -1824.279732 -1834.355017 -1690.129603
30165    gdb_30166              CC1CC2=C(N1)N=CN2       3.82569    1.359720    1.135280   3.5994   78.21 -0.1732  0.0344  0.2076  1095.9370  0.151558 -398.160763 -398.153235 -398.152291 -398.192735  29.571 -1773.397537 -1784.671364 -1794.747276 -1650.222541
30166    gdb_30167              CC1CC2=C(N1)N=CO2       3.90676    1.363430    1.135280   2.3243   74.03 -0.1910  0.0067  0.1977  1078.3880  0.139070 -418.027521 -418.020251 -418.019307 -418.059403  28.171 -1702.057922 -1712.605093 -1722.088009 -1585.564013
30167    gdb_30168              CC1CC2=C(N1)OC=C2       3.84875    1.340740    1.115470   1.6512   78.45 -0.1748  0.0377  0.2125  1111.1697  0.150324 -401.970978 -401.963496 -401.962552 -402.002963  29.579 -1815.180852 -1826.484171 -1836.560083 -1692.374203
30168    gdb_30169              CC1CC2=C(N1)OC=N2       3.95304    1.355310    1.124060   2.6279   74.41 -0.1906  0.0175  0.2081  1084.2237  0.138887 -418.027914 -418.020619 -418.019675 -418.059857  28.345 -1702.304533 -1712.836016 -1722.318932 -1585.848902
30169    gdb_30170              CC1CC2=C(NC=C2)N1       4.41632    1.227680    0.996890   1.4909   82.65 -0.1689  0.0570  0.2259  1198.3293  0.162675 -382.101949 -382.094137 -382.093193 -382.134124  31.067 -1885.095394 -1897.080189 -1907.749097 -1755.670408
30170    gdb_30171              CC1CC2=C(NC=C2)O1       4.35127    1.272890    1.032050   0.7341   78.47 -0.1690  0.0625  0.2316  1157.8401  0.149869 -401.981697 -401.973910 -401.972966 -402.014128  30.401 -1821.907121 -1833.019050 -1843.094962 -1699.380341
30171    gdb_30172              CC1CC2=C(NC=N2)O1       4.35215    1.303260    1.058560   2.5741   74.32 -0.1839  0.0434  0.2273  1119.3245  0.138505 -418.036861 -418.029325 -418.028381 -418.069320  28.998 -1707.918856 -1718.299110 -1727.782026 -1591.787020
30172    gdb_30173              CC1CC2=C(O1)C=CN2       4.41332    1.261670    1.023420   2.7710   79.01 -0.1741  0.0447  0.2188  1162.7619  0.149906 -401.979703 -401.971948 -401.971004 -402.012002  30.263 -1820.655868 -1831.787877 -1841.863789 -1698.046257
30173    gdb_30174              CC1CC2=C(O1)C=CO2       4.38383    1.281740    1.041430   0.9574   74.75 -0.1904  0.0196  0.2100  1133.9928  0.137479 -421.845297 -421.837853 -421.836909 -421.877613  28.704 -1748.585831 -1759.024444 -1768.507360 -1632.724452
30174    gdb_30175              CC1CC2=C(O1)N=CN2       4.44137    1.296970    1.051880   4.6141   74.57 -0.1863  0.0277  0.2140  1122.6659  0.138749 -418.039308 -418.031816 -418.030872 -418.071539  28.734 -1709.454370 -1719.862234 -1729.345151 -1593.179463
30175    gdb_30176              CC1CC2=C(O1)N=CO2       4.40246    1.317240    1.070640   2.8856   70.41 -0.2042  0.0000  0.2042  1094.5456  0.126197 -437.904745 -437.897488 -437.896544 -437.937057  27.376 -1637.285815 -1646.952591 -1655.842511 -1527.799300
30176    gdb_30177              CC1CC2=C(OC=C2)O1       4.32397    1.300490    1.055830   2.0383   74.30 -0.1851  0.0360  0.2211  1125.8150  0.137542 -421.849612 -421.842144 -421.841200 -421.882081  28.781 -1751.293533 -1761.717085 -1771.200001 -1635.528162
30177    gdb_30178              CC1CC2=C(OC=N2)O1       4.30602    1.332830    1.084950   2.0261   70.26 -0.2015  0.0146  0.2161  1087.0329  0.126014 -437.905056 -437.897761 -437.896817 -437.937668  27.596 -1637.480970 -1647.123901 -1656.013821 -1528.182708
30178    gdb_30179              CC1OC2=C(O1)C=CN2       4.68807    1.320090    1.067610   1.7599   71.50 -0.1668  0.0473  0.2141  1094.9107  0.125309 -437.891903 -437.884278 -437.883334 -437.923892  29.357 -1629.227345 -1638.663197 -1647.553117 -1519.538144
30179    gdb_30180              CC1OC2=C(O1)C=CO2       4.71493    1.338490    1.082190   0.8798   67.42 -0.1810  0.0221  0.2030  1069.1573  0.112849 -457.756389 -457.749064 -457.748119 -457.788301  27.836 -1556.462028 -1565.197581 -1573.493878 -1453.462074
30180    gdb_30181              CC1OC2=C(O1)N=CN2       4.74463    1.350610    1.091830   3.5594   67.31 -0.1781  0.0287  0.2068  1058.9366  0.113930 -453.947244 -453.939852 -453.938908 -453.979164  27.964 -1515.350149 -1524.043031 -1532.339955 -1411.995024
30181    gdb_30182              CC1OC2=C(O1)N=CO2       4.75896    1.368810    1.106610   1.9282   63.46 -0.1941 -0.0004  0.1937  1033.8994  0.101269 -473.811091 -473.803926 -473.802981 -473.842985  26.676 -1442.183854 -1450.130628 -1457.833929 -1345.549978
30182    gdb_30183                  CN1Cc2ccoc2C1       4.63091    1.234470    1.001120   0.8026   79.17 -0.2031  0.0209  0.2240  1174.2349  0.149751 -401.958471 -401.950927 -401.949983 -401.990428  29.115 -1807.332597 -1818.597011 -1828.672923 -1684.508377
30183    gdb_30184             CN1Cc2c(nc[nH]2)C1       4.65727    1.244850    1.009070   3.5053   79.13 -0.2008  0.0312  0.2320  1164.1322  0.150908 -398.149166 -398.141576 -398.140632 -398.181131  29.190 -1766.120315 -1777.355237 -1787.431149 -1642.940926
30184    gdb_30185                CN1Cc2c(ocn2)C1       4.69632    1.256730    1.019470   1.6979   74.87 -0.2122  0.0024  0.2146  1139.9854  0.138368 -418.015614 -418.008248 -418.007303 -418.047494  27.905 -1694.586172 -1705.073102 -1714.555391 -1578.091009
30185    gdb_30186              OC1CC2=C(C1)C=CN2       3.64294    1.332350    1.125370   2.5388   78.62 -0.1968  0.0416  0.2384  1098.3394  0.151028 -401.989309 -401.981911 -401.980967 -402.021008  29.871 -1826.683719 -1838.039749 -1848.115661 -1703.697603
30186    gdb_30187              OC1CC2=C(C1)C=CO2       3.72340    1.333470    1.123400   1.2395   74.32 -0.2143  0.0164  0.2307  1081.9546  0.138425 -421.856031 -421.848862 -421.847918 -421.887689  28.512 -1755.321513 -1765.932690 -1775.415606 -1639.047233
30187    gdb_30188              OC1CC2=C(C1)N=CN2       3.73527    1.347370    1.134970   3.6381   74.24 -0.2132  0.0267  0.2399  1071.2102  0.139604 -418.046908 -418.039696 -418.038751 -418.078572  28.580 -1714.223439 -1724.807005 -1734.289294 -1597.592733
30188    gdb_30189              OC1CC2=C(C1)N=CO2       3.95321    1.318920    1.095220   2.9236   70.33 -0.2265  0.0057  0.2322  1075.3366  0.126855 -437.913043 -437.905913 -437.904969 -437.945093  27.387 -1642.492885 -1652.239355 -1661.129275 -1532.841962
30189    gdb_30190              CC1CC2=CC(C)=CN12       4.33673    1.104510    0.925270   1.9895   89.15 -0.1905  0.0546  0.2451  1322.8368  0.171644 -366.029301 -366.020578 -366.019634 -366.062907  32.885 -1988.112292 -2000.414606 -2011.676510 -1853.207897
30190    gdb_30191              CC1CC2=CC(N)=CN12       4.01149    1.169660    0.987570   2.1081   84.96 -0.1687  0.0538  0.2225  1236.7476  0.160890 -382.072252 -382.063754 -382.062809 -382.105444  32.686 -1866.460260 -1878.014583 -1888.682863 -1737.673450
30191    gdb_30192              CC1CC2=CC(O)=CN12       4.49753    1.108920    0.924760   2.0725   80.89 -0.1811  0.0448  0.2259  1259.2845  0.148296 -401.951205 -401.942925 -401.941981 -401.983946  31.759 -1802.773116 -1813.575684 -1823.651596 -1680.440864
30192    gdb_30193              CC1CC2=NC(C)=CN12       4.56501    1.118860    0.946190   3.5911   84.34 -0.2054  0.0435  0.2488  1285.7144  0.160206 -382.090703 -382.082176 -382.081232 -382.124167  31.730 -1878.038428 -1889.574554 -1900.243462 -1749.422301
30193    gdb_30194              CC1CC2=NC(N)=CN12       4.73808    1.124210    0.946170   2.7827   80.99 -0.1788  0.0359  0.2146  1247.9259  0.149488 -398.138312 -398.130063 -398.129118 -398.171011  31.540 -1759.309333 -1770.130725 -1780.206010 -1636.590535
30194    gdb_30195              CC1CC2=NC(O)=CN12       4.75766    1.126680    0.948960   3.2074   76.18 -0.1925  0.0315  0.2240  1220.1358  0.137321 -418.019301 -418.011421 -418.010476 -418.051709  30.174 -1696.899798 -1707.064188 -1716.546477 -1580.735959
30195    gdb_30196              CC1CC2=CC=C(C)N12       2.50219    1.660320    1.061780   2.1771   88.08 -0.1857  0.0531  0.2388  1172.2355  0.171747 -366.031184 -366.022503 -366.021559 -366.064691  32.744 -1989.293891 -2001.622561 -2012.884465 -1854.327373
30196    gdb_30197              CC1CC2=CC=C(N)N12       2.53627    1.675320    1.078540   1.8060   84.27 -0.1732  0.0638  0.2370  1137.8469  0.160819 -382.074362 -382.065714 -382.064770 -382.108298  32.486 -1867.784304 -1879.244500 -1889.913408 -1739.464361
30197    gdb_30198              CC1CC2=CC=C(O)N12       2.60738    1.663840    1.065740   1.0497   80.24 -0.1744  0.0572  0.2316  1122.8597  0.148358 -401.952755 -401.944469 -401.943525 -401.985606  31.622 -1803.745755 -1814.544557 -1824.620469 -1681.482529
30198    gdb_30199              CC1CC2=CN=C(O)N12       2.73608    1.632950    1.085720   2.8668   75.53 -0.1938  0.0578  0.2515  1094.9090  0.137686 -418.019220 -418.011330 -418.010385 -418.051933  29.877 -1696.848969 -1707.007085 -1716.489374 -1580.876521
30199    gdb_30200              CC1CC2=NC=C(O)N12       2.66557    1.653140    1.071990   2.9820   75.47 -0.1926  0.0445  0.2371  1102.4529  0.136959 -418.010061 -418.001953 -418.001009 -418.042859  30.411 -1691.101614 -1701.122933 -1710.605849 -1575.182504
30200    gdb_30201              CC1CC2=CNC(=O)N12       2.75892    1.630310    1.078950   4.0332   75.57 -0.1856  0.0414  0.2270  1096.5975  0.137412 -418.036361 -418.028340 -418.027396 -418.069178  30.207 -1707.605101 -1717.681013 -1727.163929 -1591.697914
30201    gdb_30202              CC1CC2=COC(=N)N12       2.67415    1.750670    1.179270   3.7783   75.93 -0.1887  0.0257  0.2144  1042.4938  0.137018 -417.997473 -417.989694 -417.988750 -418.029956  29.831 -1683.202531 -1693.430300 -1702.913216 -1567.085756
30202    gdb_30203              CC1CC2=COC(=O)N12       2.83825    1.616680    1.084180   5.4631   71.47 -0.2089  0.0224  0.2313  1078.3426  0.125037 -437.906532 -437.898879 -437.897935 -437.939110  28.678 -1638.407174 -1647.825456 -1656.715376 -1529.087576
30203    gdb_30204                CC1CC2=CNC=C2C1       4.44909    1.164000    0.953650   1.4970   86.17 -0.1960  0.0468  0.2427  1252.8567  0.174204 -366.064894 -366.057055 -366.056110 -366.096958  31.549 -2010.447220 -2023.304252 -2034.565528 -1874.575206
30204    gdb_30205                CC1CC2=CNC=C2N1       3.69873    1.330670    1.126190   1.4391   82.44 -0.1694  0.0512  0.2205  1124.6089  0.162719 -382.104099 -382.096300 -382.095355 -382.136088  31.318 -1886.444539 -1898.437491 -1909.105771 -1756.902836
30205    gdb_30206                CC1CC2=CNC=C2O1       4.51043    1.242720    1.011600   1.7286   79.00 -0.1840  0.0466  0.2306  1170.2968  0.149990 -401.983784 -401.976060 -401.975116 -402.015931  30.392 -1823.216732 -1834.368194 -1844.444106 -1700.511739
30206    gdb_30207                CC1CC2=COC=C2C1       4.53147    1.159920    0.954520   1.2830   81.50 -0.2137  0.0218  0.2355  1233.3192  0.161813 -385.932258 -385.924719 -385.923775 -385.964171  30.047 -1939.487874 -1951.644606 -1962.313514 -1810.258671
30207    gdb_30208                CC1CC2=COC=C2N1       3.74702    1.327370    1.129770   2.0838   77.97 -0.1885  0.0283  0.2168  1105.2664  0.150520 -401.972335 -401.964942 -401.963998 -402.004071  29.638 -1816.032381 -1827.391549 -1837.467461 -1693.069483
30208    gdb_30209                CC1CC2=COC=C2O1       4.58506    1.239340    1.013340   2.1742   74.63 -0.2045  0.0221  0.2266  1150.8974  0.137797 -421.850727 -421.843414 -421.842470 -421.882638  28.658 -1751.993205 -1762.514021 -1771.996937 -1635.877685
30209    gdb_30210                CC1OC2=CNC=C2O1       4.72826    1.305560    1.060970   1.2616   71.89 -0.1897  0.0457  0.2354  1098.9588  0.125632 -437.900411 -437.892876 -437.891932 -437.932353  29.188 -1634.566191 -1644.058520 -1652.948440 -1524.847498
30210    gdb_30211                CC1OC2=COC=C2O1       4.77633    1.306150    1.066750   1.5315   67.61 -0.2164  0.0257  0.2422  1077.6301  0.113515 -457.767220 -457.760124 -457.759180 -457.798993  27.381 -1563.258578 -1572.137831 -1580.434755 -1460.171400
30211    gdb_30212                  CN1Cc2cocc2C1       3.83846    1.318730    1.123950   0.5141   77.18 -0.2137  0.0166  0.2303  1103.4515  0.150380 -401.956075 -401.948672 -401.947728 -401.988163  28.914 -1805.829085 -1817.181978 -1827.257890 -1683.087070
30212    gdb_30213                OC1CC2=CNC=C2C1       4.55357    1.169690    0.957450   2.3301   78.74 -0.1994  0.0429  0.2424  1192.9170  0.150754 -401.988787 -401.981222 -401.980278 -402.020620  30.312 -1826.356159 -1837.607396 -1847.683308 -1703.454129
30213    gdb_30214                OC1CC2=COC=C2C1       3.63300    1.331150    1.143400   0.7908   73.71 -0.2217  0.0115  0.2331  1072.8410  0.138495 -421.856722 -421.849588 -421.848644 -421.888256  28.576 -1755.755122 -1766.388262 -1775.871178 -1639.403031
30214    gdb_30215              CC1=CC=C2C(O)CN12       3.44677    1.289420    0.993440   1.7453   81.54 -0.1985  0.0350  0.2335  1193.8663  0.148536 -401.952856 -401.944470 -401.943526 -401.986144  31.315 -1803.809133 -1814.545185 -1824.621097 -1681.820129
30215    gdb_30216              CC1=CN=C2C(O)CN12       3.58436    1.291860    1.004740   3.7457   76.69 -0.2160  0.0223  0.2383  1169.3747  0.137214 -418.009671 -418.001488 -418.000544 -418.042733  30.105 -1690.856886 -1700.831142 -1710.314058 -1575.103438
30216    gdb_30217              CC1=NC=C2C(O)CN12       3.61703    1.281720    1.003680   2.8009   76.73 -0.2166  0.0263  0.2429  1168.2102  0.137254 -418.011410 -418.003219 -418.002275 -418.044638  30.059 -1691.948124 -1701.917360 -1711.400276 -1576.298843
30217    gdb_30218                CC1CN2C1=CC=C2C       3.34683    1.296090    1.001470   1.9824   88.69 -0.1864  0.0546  0.2410  1242.3482  0.171823 -366.028329 -366.019543 -366.018598 -366.062153  32.709 -1987.502353 -1999.765134 -2011.026410 -1852.734755
30218    gdb_30219                CC1CN2C1=CC=C2N       3.36997    1.318600    1.021590   1.5205   84.75 -0.1710  0.0571  0.2280  1198.4547  0.161034 -382.071308 -382.062680 -382.061736 -382.104882  32.402 -1865.867891 -1877.340638 -1888.009546 -1737.320790
30219    gdb_30220                CC1CN2C1=CC=C2O       3.41233    1.319530    1.021640   0.8251   80.36 -0.1746  0.0611  0.2357  1175.2864  0.148441 -401.949334 -401.940911 -401.939967 -401.982850  31.591 -1801.599047 -1812.311880 -1822.387792 -1679.753114
30220    gdb_30221                CC1CN2C1=CN=C2O       3.64703    1.297050    1.021230   2.6942   75.92 -0.1948  0.0557  0.2505  1158.0136  0.137867 -418.015900 -418.007977 -418.007033 -418.048650  29.799 -1694.765640 -1704.903047 -1714.385963 -1578.816409
30221    gdb_30222                CC1CN2C1=NC=C2O       3.59850    1.308130    1.020310   2.6158   75.95 -0.1931  0.0466  0.2397  1158.9229  0.137145 -418.006765 -417.998590 -417.997646 -418.039755  30.330 -1689.033345 -1699.012620 -1708.495536 -1573.234716
30222    gdb_30223              NC1=CC=C2C(O)CN12       3.52728    1.294980    0.998940   2.3752   78.24 -0.1793  0.0412  0.2204  1160.2121  0.137679 -417.996278 -417.988048 -417.987104 -418.029295  31.081 -1682.452658 -1692.397421 -1701.880337 -1566.670972
30223    gdb_30224              NC1=CN=C2C(O)CN12       3.65847    1.299130    1.010770   3.9721   73.46 -0.1967  0.0270  0.2237  1135.2515  0.126280 -434.052656 -434.044618 -434.043674 -434.085496  29.878 -1569.226189 -1578.402253 -1587.292173 -1459.710808
30224    gdb_30225                NC1CN2C1=NC=C2O       3.66556    1.299560    1.010690   1.6998   72.51 -0.1958  0.0384  0.2342  1136.3360  0.126495 -434.050629 -434.042595 -434.041651 -434.083474  29.842 -1567.954228 -1577.132802 -1586.022722 -1458.441985
30225    gdb_30226                OC1CN2C1=CC=C2O       3.57446    1.297350    1.001070   1.7785   73.78 -0.1873  0.0376  0.2249  1135.7042  0.125251 -437.874532 -437.866603 -437.865659 -437.907039  30.135 -1618.326886 -1627.571976 -1636.461896 -1508.962735
30226    gdb_30227                OC1CN2C1=CN=C2O       3.76833    1.289350    1.012380   1.5484   68.86 -0.2067  0.0314  0.2381  1110.1070  0.114479 -453.939715 -453.932174 -453.931230 -453.972042  28.415 -1510.625634 -1519.225017 -1527.521941 -1407.525905
30227    gdb_30228                OC1CN2C1=NC=C2O       3.69840    1.303290    1.012740   3.1265   69.10 -0.2042  0.0234  0.2277  1110.3813  0.113790 -453.929674 -453.921906 -453.920962 -453.962149  28.945 -1504.324816 -1512.781754 -1521.078678 -1401.317958
30228    gdb_30229                CC1CN2C1=CNC2=O       3.55714    1.323750    1.035710   4.4030   75.77 -0.1858  0.0411  0.2269  1144.9462  0.137585 -418.032838 -418.024730 -418.023786 -418.066110  30.109 -1705.394387 -1715.415706 -1724.898622 -1589.772716
30229    gdb_30230                CC1CN2C1=COC2=N       3.69277    1.322720    1.039230   4.0182   77.06 -0.1897  0.0225  0.2122  1145.2540  0.137155 -417.994212 -417.986389 -417.985444 -418.026681  29.778 -1681.156224 -1691.356383 -1700.838672 -1565.030664
30230    gdb_30231                CC1CN2C1=COC2=O       3.62554    1.329070    1.046390   5.7219   71.57 -0.2093  0.0223  0.2316  1122.3873  0.125266 -437.902856 -437.895160 -437.894216 -437.935607  28.552 -1636.100451 -1645.491750 -1654.381670 -1526.889412
30231    gdb_30232                NC1CN2C1=COC2=N       3.76777    1.311370    1.028290   3.8188   73.40 -0.1918  0.0136  0.2055  1123.5731  0.126410 -434.037071 -434.029370 -434.028426 -434.069480  29.303 -1559.446461 -1568.833996 -1577.723916 -1449.660624
30232    gdb_30233                OC1CN2C1=CNC2=O       3.71735    1.309840    1.019810   4.8623   68.76 -0.1919  0.0219  0.2138  1103.1314  0.113979 -453.953143 -453.945299 -453.944355 -453.986080  28.856 -1519.051824 -1527.461072 -1535.757996 -1416.334876
30233    gdb_30234                OC1CN2C1=COC2=N       3.80207    1.312000    1.028470   2.3003   69.72 -0.1984  0.0011  0.1995  1099.4581  0.113618 -453.915873 -453.908351 -453.907407 -453.948145  28.473 -1495.664564 -1504.275870 -1512.572794 -1392.530322
30234    gdb_30235                OC1CN2C1=COC2=O       3.71977    1.329270    1.045240   3.8859   64.39 -0.2209  0.0043  0.2252  1070.4040  0.101887 -473.824644 -473.817361 -473.816417 -473.856841  27.135 -1450.688484 -1458.561212 -1466.265140 -1354.244743
30235    gdb_30236              CC1=CN2CC(O)C2=C1       4.60065    1.072480    0.912990   1.3872   82.20 -0.2034  0.0346  0.2379  1286.1301  0.148468 -401.950706 -401.942301 -401.941357 -401.984007  31.415 -1802.459989 -1813.184118 -1823.260030 -1680.479142
30236    gdb_30237              CC1=CN2CC(O)C2=N1       4.52829    1.121370    0.943270   3.1901   77.48 -0.2169  0.0219  0.2389  1238.1855  0.136978 -418.010199 -418.001987 -418.001042 -418.043289  30.302 -1691.188211 -1701.144269 -1710.626557 -1575.452333
30237    gdb_30238              CC1CN2C=C(C)C=C12       4.42760    1.079430    0.919910   1.8221   89.37 -0.1912  0.0555  0.2468  1334.9637  0.171721 -366.026261 -366.017441 -366.016496 -366.060158  32.842 -1986.204664 -1998.446110 -2009.707387 -1851.482875
30238    gdb_30239              CC1CN2C=C(C)N=C12       4.35872    1.130140    0.951570   3.2773   84.54 -0.2058  0.0445  0.2503  1284.5828  0.160344 -382.087644 -382.079026 -382.078082 -382.121348  31.671 -1876.118878 -1887.597900 -1898.266808 -1747.653353
30239    gdb_30240              CC1CN2C=C(N)C=C12       4.14645    1.133090    0.953720   1.9063   85.32 -0.1701  0.0481  0.2182  1266.0613  0.161022 -382.069589 -382.061080 -382.060136 -382.102619  32.609 -1864.789203 -1876.336624 -1887.005532 -1735.900737
30240    gdb_30241              CC1CN2C=C(N)N=C12       4.50189    1.134920    0.955740   2.5133   81.24 -0.1791  0.0366  0.2157  1245.3248  0.149719 -398.135042 -398.126744 -398.125800 -398.167838  31.434 -1757.257378 -1768.048023 -1778.123935 -1634.599449
30241    gdb_30242              CC1CN2C=C(O)C=C12       4.21248    1.125940    0.949310   2.1569   80.59 -0.1806  0.0460  0.2267  1244.2613  0.148369 -401.947685 -401.939293 -401.938349 -401.980804  31.717 -1800.564284 -1811.296571 -1821.372483 -1678.469231
30242    gdb_30243              CC1CN2C=C(O)N=C12       4.19978    1.178260    0.980730   3.1034   76.03 -0.1914  0.0356  0.2270  1197.6047  0.137466 -418.015795 -418.007774 -418.006830 -418.048960  30.111 -1694.699751 -1704.775663 -1714.258579 -1579.010937
30243    gdb_30244              NC1=CN2CC(O)C2=C1       4.71694    1.077940    0.917340   1.9344   78.92 -0.1802  0.0305  0.2107  1245.2549  0.137685 -417.994630 -417.986461 -417.985517 -418.027276  31.275 -1681.418523 -1691.401564 -1700.884480 -1565.404032
30244    gdb_30245              NC1=CN2CC(O)C2=N1       4.63128    1.129910    0.948600   3.0197   74.43 -0.1884  0.0184  0.2068  1197.3461  0.126279 -434.058110 -434.050168 -434.049223 -434.090574  30.098 -1572.648623 -1581.884928 -1590.774221 -1462.897299
30245    gdb_30246              NC1CN2C=C(O)N=C12       4.65448    1.124890    0.946610   1.8911   73.04 -0.1956  0.0259  0.2214  1197.6699  0.126818 -434.059947 -434.052142 -434.051198 -434.092360  29.613 -1573.801357 -1583.123631 -1592.013551 -1464.018030
30246    gdb_30247              OC1CN2C=C(O)C=C12       4.74295    1.077720    0.916340   0.1848   74.15 -0.1924  0.0266  0.2190  1219.3159  0.125183 -437.872645 -437.864722 -437.863777 -437.905069  30.231 -1617.142776 -1626.391631 -1635.280924 -1507.726542
30247    gdb_30248              OC1CN2C=C(O)N=C12       4.65945    1.131640    0.949490   2.2002   69.63 -0.2034  0.0126  0.2159  1170.7196  0.114123 -453.938962 -453.931411 -453.930467 -453.971097  28.693 -1510.153119 -1518.746228 -1527.043152 -1406.932909
30248    gdb_30249              CC1=C2C(O)CN2C=C1       2.58923    1.570670    1.031520   2.6880   81.94 -0.1979  0.0410  0.2389  1157.6676  0.148161 -401.947530 -401.938988 -401.938044 -401.981186  31.558 -1800.467021 -1811.105181 -1821.181093 -1678.708939
30249    gdb_30250              CC1=C2C(O)CN2C=N1       2.71888    1.535200    1.038460   2.4482   76.78 -0.2177  0.0277  0.2455  1133.5278  0.137220 -418.009548 -418.001350 -418.000406 -418.042795  30.109 -1690.779702 -1700.744545 -1710.227461 -1575.142344
30250    gdb_30251              CC1CN2C=CC(C)=C12       2.53877    1.559920    1.032480   1.8632   88.33 -0.1913  0.0558  0.2471  1204.4537  0.171689 -366.025850 -366.016981 -366.016037 -366.059971  32.842 -1985.946758 -1998.157456 -2009.419360 -1851.365531
30251    gdb_30252              CC1CN2C=CC(N)=C12       2.62899    1.543260    1.033340   2.1242   85.16 -0.1697  0.0534  0.2231  1177.1965  0.160990 -382.068346 -382.059748 -382.058804 -382.101694  32.575 -1864.009209 -1875.500782 -1886.169690 -1735.320291
30252    gdb_30253              CC1CN2C=CC(O)=C12       2.57653    1.595850    1.055530   3.0047   80.24 -0.1825  0.0492  0.2317  1138.7006  0.148497 -401.945113 -401.936719 -401.935774 -401.978607  31.575 -1798.950331 -1809.681363 -1819.756647 -1677.090594
30253    gdb_30254              CC1CN2C=NC(C)=C12       2.66116    1.539190    1.043060   3.7892   83.85 -0.2058  0.0436  0.2495  1178.5376  0.160589 -382.085728 -382.077170 -382.076226 -382.119296  31.479 -1874.916571 -1886.433244 -1897.102152 -1746.365705
30254    gdb_30255              CC1CN2C=NC(N)=C12       2.73767    1.537480    1.049820   3.3537   80.65 -0.1787  0.0439  0.2227  1147.3166  0.150015 -398.132114 -398.123837 -398.122893 -398.165120  31.118 -1755.420032 -1766.223854 -1776.299766 -1632.893880
30255    gdb_30256              CC1CN2C=NC(O)=C12       2.78721    1.530190    1.049990   3.0381   76.43 -0.1914  0.0380  0.2293  1127.1448  0.137796 -418.012950 -418.005059 -418.004114 -418.045529  29.886 -1692.914488 -1703.071976 -1712.554265 -1576.857953
30256    gdb_30257              NC1=C2C(O)CN2C=C1       2.67165    1.561980    1.034500   1.6878   78.85 -0.1746  0.0410  0.2156  1127.6757  0.137543 -417.991410 -417.983179 -417.982235 -418.024242  31.278 -1679.397944 -1689.342079 -1698.824995 -1563.500169
30257    gdb_30258              NC1=C2C(O)CN2C=N1       2.81930    1.536150    1.044300   3.6174   74.44 -0.1835  0.0341  0.2176  1103.1110  0.126465 -434.054546 -434.046617 -434.045673 -434.087116  29.864 -1570.412181 -1579.656644 -1588.546564 -1460.727373
30258    gdb_30259              OC1CN2C=CC(O)=C12       2.70758    1.544970    1.033580   2.2264   73.93 -0.1933  0.0328  0.2261  1107.8957  0.125216 -437.871402 -437.863478 -437.862534 -437.903896  30.196 -1616.362783 -1625.611010 -1634.500930 -1506.990474
30259    gdb_30260              OC1CN2C=NC(O)=C12       2.86615    1.518890    1.043200   2.3493   69.46 -0.2041  0.0236  0.2278  1083.1234  0.114420 -453.937231 -453.929722 -453.928778 -453.969420  28.477 -1509.066901 -1517.686365 -1525.983289 -1405.880576
30260    gdb_30261                CC1CN2C=CC=C2C1       4.46050    1.215270    0.989430   2.2601   86.32 -0.1909  0.0524  0.2433  1221.6228  0.174304 -366.068153 -366.060431 -366.059487 -366.100244  30.727 -2012.492272 -2025.422722 -2036.684626 -1876.637201
30261    gdb_30262                CC1CN2C=CC=C2N1       3.74067    1.385120    1.165000   2.8116   82.27 -0.1669  0.0604  0.2273  1099.5250  0.162786 -382.106748 -382.099121 -382.098177 -382.138730  30.400 -1888.106810 -1900.207694 -1910.876602 -1758.560715
30262    gdb_30263                CC1CN2C=CC=C2O1       4.54996    1.292500    1.046570   3.0398   78.85 -0.1790  0.0535  0.2325  1143.5651  0.149926 -401.985588 -401.978014 -401.977070 -402.017676  29.556 -1824.348758 -1835.594347 -1845.670259 -1701.606743
30263    gdb_30264                CC1CN2C=CN=C2C1       4.51310    1.239590    1.009030   3.9221   81.41 -0.2099  0.0405  0.2504  1186.3622  0.163113 -382.128428 -382.120916 -382.119972 -382.160406  29.414 -1901.711205 -1913.884252 -1924.553160 -1772.162600
30264    gdb_30265                CC1CN2C=CN=C2O1       4.57354    1.327630    1.074790   4.9740   73.82 -0.2003  0.0425  0.2428  1105.3690  0.138834 -418.048048 -418.040696 -418.039752 -418.080089  28.096 -1714.938799 -1725.434514 -1734.917430 -1598.544665
30265    gdb_30266                CC1CN2C=NC=C2C1       4.61253    1.209470    0.992420   4.4142   81.38 -0.2103  0.0392  0.2495  1197.6121  0.163251 -382.125677 -382.118173 -382.117228 -382.157672  29.304 -1899.984928 -1912.162995 -1922.831276 -1770.446990
30266    gdb_30267                CC1CN2C=NC=C2O1       4.71882    1.285140    1.048720   5.0239   74.32 -0.1981  0.0378  0.2359  1120.7778  0.138895 -418.041312 -418.033992 -418.033048 -418.073253  28.063 -1710.711898 -1721.227694 -1730.710610 -1594.255013
30267    gdb_30268                OC1CN2C=CC=C2C1       4.56416    1.221030    0.993280   2.6113   79.04 -0.1941  0.0489  0.2430  1163.6270  0.150699 -401.990359 -401.982876 -401.981932 -402.022286  29.557 -1827.342604 -1838.645296 -1848.721208 -1704.499559
30268    gdb_30269                OC1CN2C=CN=C2C1       3.74152    1.397360    1.181280   2.7870   73.80 -0.2184  0.0312  0.2497  1045.2449  0.139580 -418.051839 -418.044699 -418.043755 -418.083507  28.027 -1717.317685 -1727.946433 -1737.429349 -1600.689490
30269    gdb_30270                OC1CN2C=NC=C2C1       4.72214    1.215150    0.996430   4.4308   74.24 -0.2137  0.0354  0.2491  1139.5361  0.139622 -418.047788 -418.040522 -418.039578 -418.079602  28.141 -1714.775647 -1725.325328 -1734.808244 -1598.239068
30270    gdb_30271                CC1CCC2=C1C=CN2       2.86985    1.559510    1.061910   1.7774   86.14 -0.1882  0.0497  0.2379  1153.9058  0.174297 -366.064078 -366.056175 -366.055231 -366.096280  31.446 -2009.935172 -2022.752044 -2034.013948 -1874.149755
30271    gdb_30272                CC1CCC2=C1C=CO2       2.91579    1.561730    1.070440   0.7776   81.68 -0.2056  0.0243  0.2299  1132.7055  0.161823 -385.931491 -385.923846 -385.922902 -385.963621  30.012 -1939.006575 -1951.096791 -1961.765699 -1809.913541
30272    gdb_30273                CC1CCC2=C1N=CN2       2.86412    1.619280    1.089780   3.4250   81.78 -0.2041  0.0345  0.2387  1116.2938  0.163037 -382.122520 -382.114824 -382.113880 -382.154656  30.074 -1898.003882 -1910.061467 -1920.730375 -1768.554423
30273    gdb_30274                CC1CCC2=C1N=CO2       2.90687    1.618640    1.097480   1.7548   77.40 -0.2239  0.0070  0.2309  1096.4116  0.150513 -401.990392 -401.982911 -401.981967 -402.022499  28.776 -1827.363311 -1838.667258 -1848.743170 -1704.633219
30274    gdb_30275                CC1CNC2=C1C=CN2       2.99333    1.560720    1.133720   1.5145   82.03 -0.1700  0.0546  0.2246  1100.4588  0.162795 -382.099207 -382.091315 -382.090371 -382.131458  31.107 -1883.374765 -1895.309358 -1905.978266 -1753.997469
30275    gdb_30276                CC1CNC2=C1C=CO2       3.04934    1.566560    1.083250   1.4588   78.51 -0.1761  0.0364  0.2124  1104.4757  0.150335 -401.968601 -401.961017 -401.960073 -402.000627  29.686 -1813.689263 -1824.928576 -1835.004488 -1690.908342
30276    gdb_30277                CC1CNC2=C1N=CO2       3.03834    1.620130    1.108670   2.3936   74.49 -0.1917  0.0165  0.2082  1069.5766  0.138915 -418.025694 -418.018279 -418.017335 -418.057707  28.465 -1700.911463 -1711.367645 -1720.850561 -1584.499758
30277    gdb_30278                CC1COC2=C1C=CN2       3.03853    1.578440    1.091310   0.5325   78.13 -0.1712  0.0605  0.2317  1100.6264  0.149998 -401.976636 -401.968797 -401.967853 -402.009017  30.390 -1818.731298 -1829.810596 -1839.886508 -1696.173142
30278    gdb_30279                CC1COC2=C1C=CO2       3.09366    1.585540    1.105500   2.0628   73.88 -0.1873  0.0340  0.2213  1077.1853  0.137661 -421.844329 -421.836793 -421.835849 -421.876743  28.788 -1747.978403 -1758.359284 -1767.842200 -1632.178519
30279    gdb_30280                CC1COC2=C1N=CN2       3.02177    1.637640    1.121420   2.2670   74.06 -0.1859  0.0416  0.2275  1063.1476  0.138635 -418.031861 -418.024234 -418.023290 -418.064315  29.009 -1704.781311 -1715.104461 -1724.587377 -1588.646338
30280    gdb_30281                CC1COC2=C1N=CO2       3.06918    1.644370    1.140480   1.6826   69.89 -0.2034  0.0130  0.2164  1038.6554  0.126132 -437.899809 -437.892389 -437.891445 -437.932819  27.613 -1634.188431 -1643.752923 -1652.642843 -1525.139917
30281    gdb_30282                CC1NCC2=C1N=CO2       3.01820    1.629520    1.122060   1.7781   74.10 -0.2188  0.0025  0.2213  1062.1054  0.138781 -418.024094 -418.016616 -418.015672 -418.056279  28.390 -1699.907448 -1710.324098 -1719.807014 -1583.603675
30282    gdb_30283                CC1OCC2=C1C=CN2       3.10809    1.551890    1.101060   2.6359   78.82 -0.1988  0.0412  0.2400  1094.4720  0.149977 -401.980168 -401.972378 -401.971433 -402.012549  30.014 -1820.947659 -1832.057706 -1842.132991 -1698.389504
30283    gdb_30284                CC1OCC2=C1C=CO2       3.15650    1.557910    1.110940   1.3563   74.53 -0.2163  0.0143  0.2307  1072.8099  0.137486 -421.845643 -421.838143 -421.837199 -421.877825  28.578 -1748.802950 -1759.206421 -1768.689337 -1632.857484
30284    gdb_30285                CC1OCC2=C1N=CN2       3.10900    1.607460    1.129310   3.7054   74.64 -0.2146  0.0249  0.2395  1057.8420  0.138672 -418.036575 -418.029021 -418.028077 -418.068784  28.647 -1707.739388 -1718.108347 -1727.591263 -1591.450675
30285    gdb_30286                CC1OCC2=C1N=CO2       3.15498    1.610220    1.137200   1.1701   70.44 -0.2337 -0.0043  0.2294  1038.0233  0.126091 -437.902218 -437.894901 -437.893957 -437.934276  27.373 -1635.700100 -1645.329226 -1654.219146 -1526.054197
30286    gdb_30287               CN1CCc2c1cc[nH]2       3.00939    1.628660    1.093350   1.7187   83.76 -0.1609  0.0483  0.2091  1106.2439  0.162440 -382.093447 -382.085606 -382.084662 -382.125459  30.815 -1879.760313 -1891.726909 -1902.395817 -1750.233043
30287    gdb_30288                  CN1CCc2c1cco2       3.05411    1.630800    1.100290   1.1500   79.38 -0.1764  0.0232  0.1996  1086.2837  0.150036 -401.959913 -401.952371 -401.951427 -401.991796  29.286 -1808.237465 -1819.503134 -1829.579046 -1685.366810
30288    gdb_30289               CN1CCc2c1nc[nH]2       3.00226    1.698390    1.122170   3.2948   79.53 -0.1697  0.0326  0.2023  1068.8431  0.151255 -398.153882 -398.146245 -398.145301 -398.185838  29.389 -1769.079648 -1780.285076 -1790.360988 -1645.894611
30289    gdb_30290                  CN1CCc2c1nco2       3.04519    1.696770    1.127750   1.8403   75.22 -0.1865  0.0052  0.1916  1050.3563  0.138753 -418.020269 -418.012871 -418.011927 -418.052135  28.037 -1697.507226 -1707.974076 -1717.456992 -1581.003278
30290    gdb_30291                NC1COC2=C1N=CO2       3.11960    1.643600    1.157820   0.4269   66.31 -0.2092  0.0093  0.2185  1006.4809  0.115561 -453.944499 -453.937311 -453.936367 -453.976548  27.064 -1513.627637 -1522.448531 -1530.745455 -1410.353460
30291    gdb_30292                OC1CCC2=C1C=CN2       2.96356    1.555280    1.118190   3.5271   78.57 -0.2013  0.0406  0.2419  1083.6026  0.150950 -401.989730 -401.982080 -401.981135 -402.021861  30.154 -1826.947900 -1838.145798 -1848.221083 -1704.232868
30292    gdb_30293                OC1CCC2=C1C=CO2       2.99404    1.565310    1.121740   1.0935   74.19 -0.2187  0.0155  0.2342  1064.3254  0.138447 -421.856345 -421.848963 -421.848019 -421.888402  28.715 -1755.518551 -1765.996069 -1775.478985 -1639.494647
30293    gdb_30294                OC1CCC2=C1N=CN2       2.96983    1.605690    1.140760   5.0169   74.23 -0.2192  0.0255  0.2448  1050.7590  0.139465 -418.046260 -418.038741 -418.037797 -418.078401  28.915 -1713.816813 -1724.207734 -1733.690650 -1597.485429
30294    gdb_30295                OC1CCC2=C1N=CO2       3.04371    1.612350    1.153530   1.3010   69.90 -0.2348  0.0000  0.2347  1027.5736  0.126994 -437.914076 -437.906836 -437.905891 -437.946099  27.495 -1643.141102 -1652.818545 -1661.707838 -1533.473236
30295    gdb_30296                OC1CNC2=C1C=CN2       3.03384    1.578600    1.133880   3.1413   75.08 -0.1804  0.0480  0.2284  1053.7312  0.139332 -418.026671 -418.019054 -418.018110 -418.058693  29.915 -1701.524539 -1711.853965 -1721.336881 -1585.118482
30296    gdb_30297                OC1CNC2=C1C=CO2       3.06863    1.589730    1.129310   1.2579   71.15 -0.1909  0.0268  0.2177  1037.7646  0.126792 -437.894912 -437.887555 -437.886611 -437.927035  28.489 -1631.115519 -1640.719544 -1649.609464 -1521.510405
30297    gdb_30298                OC1CNC2=C1N=CN2       3.08923    1.624510    1.167910   3.2640   70.76 -0.1926  0.0333  0.2259  1016.2576  0.127951 -434.082230 -434.074821 -434.073877 -434.114141  28.500 -1587.784140 -1597.354907 -1606.244827 -1477.685804
30298    gdb_30299                OC1CNC2=C1N=CO2       3.07720    1.634320    1.145560   2.8930   67.22 -0.2074  0.0072  0.2146  1008.5065  0.115217 -453.950638 -453.943419 -453.942475 -453.982739  27.366 -1517.479914 -1526.281356 -1534.578280 -1414.238369
30299    gdb_30300                OC1COC2=C1C=CN2       3.09447    1.597670    1.145030   2.3351   70.84 -0.1857  0.0517  0.2374  1030.6314  0.126682 -437.904023 -437.896582 -437.895638 -437.935874  29.019 -1636.832754 -1646.384068 -1655.273988 -1527.056957
30300    gdb_30301                OC1COC2=C1C=CO2       3.14514    1.607600    1.153210   0.6029   66.67 -0.2025  0.0250  0.2275  1009.8277  0.114349 -457.770931 -457.763831 -457.762887 -457.802610  27.407 -1565.587264 -1574.464007 -1582.760931 -1462.441100
30301    gdb_30302                OC1COC2=C1N=CN2       3.09609    1.647690    1.165750   3.6899   66.81 -0.2026  0.0314  0.2340   999.2556  0.115157 -453.957640 -453.950381 -453.949437 -453.989434  27.743 -1521.873732 -1530.650073 -1538.946997 -1418.439541
30302    gdb_30303                OC1COC2=C1N=CO2       3.14437    1.654340    1.171890   1.3572   62.77 -0.2207  0.0031  0.2238   980.0875  0.102710 -473.824873 -473.817913 -473.816969 -473.856500  26.319 -1450.832183 -1458.907597 -1466.611525 -1354.030763
30303    gdb_30304                CC1CCC2=C1NC=C2       2.82332    1.591500    1.070070   1.7243   86.26 -0.1880  0.0495  0.2375  1148.0673  0.174326 -366.063990 -366.056089 -366.055145 -366.096190  31.441 -2009.879952 -2022.698078 -2033.959982 -1874.093279
30304    gdb_30305                CC1CCC2=C1NC=N2       2.89609    1.598050    1.084490   3.5042   81.77 -0.2040  0.0345  0.2385  1119.7259  0.163034 -382.122158 -382.114478 -382.113534 -382.154278  30.074 -1897.776724 -1909.844349 -1920.513257 -1768.317224
30305    gdb_30306                CC1CCC2=C1OC=C2       2.82046    1.629510    1.088220   0.6979   81.96 -0.2052  0.0244  0.2297  1120.7594  0.161892 -385.931647 -385.923997 -385.923053 -385.963775  30.000 -1939.104466 -1951.191545 -1961.860453 -1810.010177
30306    gdb_30307                CC1CCC2=C1OC=N2       2.89117    1.632670    1.101470   1.9386   77.57 -0.2237  0.0071  0.2308  1093.9457  0.150527 -401.990311 -401.982834 -401.981890 -402.022409  28.776 -1827.312483 -1838.618940 -1848.694852 -1704.576743
30307    gdb_30308                CC1CNC2=C1NC=C2       2.94308    1.592400    1.077960   1.8617   83.05 -0.1646  0.0480  0.2126  1121.9428  0.162867 -382.098517 -382.090681 -382.089737 -382.130598  31.061 -1882.941783 -1894.911518 -1905.580426 -1753.457811
30308    gdb_30309                CC1CNC2=C1NC=N2       3.03476    1.599150    1.093580   3.5260   78.64 -0.1749  0.0326  0.2075  1093.0244  0.151625 -398.158659 -398.151074 -398.150129 -398.190619  29.624 -1772.077258 -1783.315317 -1793.390602 -1648.894732
30309    gdb_30310                CC1CNC2=C1OC=C2       2.93899    1.627600    1.094290   1.2784   78.84 -0.1806  0.0235  0.2041  1095.9243  0.150484 -401.965413 -401.957880 -401.956936 -401.997375  29.517 -1811.688764 -1822.960081 -1833.035993 -1688.867682
30310    gdb_30311                CC1CNC2=C1OC=N2       3.02993    1.630150    1.108140   2.1985   74.51 -0.1924  0.0054  0.1978  1068.8265  0.139126 -418.025514 -418.018162 -418.017218 -418.057407  28.264 -1700.798511 -1711.294227 -1720.777143 -1584.311505
30311    gdb_30312                CC1COC2=C1NC=C2       2.99105    1.602580    1.091850   2.9456   78.91 -0.1760  0.0419  0.2179  1098.4785  0.150107 -401.974554 -401.966775 -401.965831 -402.006803  30.223 -1817.424824 -1828.541773 -1838.617685 -1694.783837
30312    gdb_30313                CC1COC2=C1NC=N2       3.08519    1.612340    1.109660   4.8044   74.44 -0.1883  0.0252  0.2135  1068.9639  0.138900 -418.034120 -418.026591 -418.025647 -418.066304  28.730 -1706.198854 -1716.583500 -1726.066416 -1589.894453
30313    gdb_30314                CC1COC2=C1OC=C2       2.97871    1.639190    1.110970   0.9431   74.74 -0.1920  0.0175  0.2095  1071.6267  0.137671 -421.840206 -421.832706 -421.831762 -421.872462  28.693 -1745.391183 -1755.794655 -1765.277571 -1629.492153
30314    gdb_30315                CC1COC2=C1OC=N2       3.06948    1.646650    1.128150   3.0012   70.37 -0.2060 -0.0019  0.2041  1043.2661  0.126368 -437.899570 -437.892255 -437.891311 -437.931821  27.385 -1634.038456 -1643.668837 -1652.558757 -1524.513663
30315    gdb_30316                CC1NCC2=C1OC=N2       3.00299    1.642690    1.127340   1.8563   74.26 -0.2188  0.0027  0.2215  1059.1677  0.138812 -418.024180 -418.016710 -418.015766 -418.056371  28.386 -1699.961414 -1710.383084 -1719.866000 -1583.661406
30316    gdb_30317                CC1OCC2=C1NC=C2       3.06815    1.575980    1.107600   2.6251   78.95 -0.1987  0.0413  0.2401  1090.0461  0.150031 -401.980282 -401.972508 -401.971564 -402.012643  30.004 -1821.019195 -1832.139282 -1842.215194 -1698.448490
30317    gdb_30318                CC1OCC2=C1NC=N2       3.14525    1.588180    1.124160   3.8201   74.65 -0.2146  0.0249  0.2396  1061.0515  0.138675 -418.036519 -418.028977 -418.028033 -418.068733  28.655 -1707.704248 -1718.080736 -1727.563652 -1591.418672
30318    gdb_30319                CC1OCC2=C1OC=C2       3.06931    1.610650    1.126060   1.2759   74.79 -0.2161  0.0146  0.2306  1063.3472  0.137539 -421.845856 -421.838356 -421.837412 -421.878048  28.573 -1748.936609 -1759.340081 -1768.822997 -1632.997419
30319    gdb_30320                CC1OCC2=C1OC=N2       3.14374    1.620160    1.140800   1.4554   70.60 -0.2336 -0.0042  0.2294  1036.0469  0.126131 -437.902265 -437.894957 -437.894013 -437.934333  27.364 -1635.729593 -1645.364366 -1654.254286 -1526.089965
30320    gdb_30321               CN1CCc2c1[nH]cc2       2.95227    1.667720    1.103430   1.9677   83.83 -0.1587  0.0609  0.2196  1099.8872  0.162327 -382.093881 -382.085958 -382.085014 -382.125987  31.007 -1880.032652 -1891.947793 -1902.616701 -1750.564367
30321    gdb_30322                  CN1CCc2c1occ2       2.94225    1.716170    1.121230   1.2399   79.98 -0.1708  0.0367  0.2075  1073.0168  0.150069 -401.963519 -401.955896 -401.954952 -401.995488  29.458 -1810.500262 -1821.715103 -1831.791015 -1687.683573
30322    gdb_30323                  CN1CCc2c1ocn2       3.01485    1.718620    1.133050   2.5856   75.87 -0.1856  0.0170  0.2026  1047.4764  0.138598 -418.020268 -418.012820 -418.011876 -418.052174  28.263 -1697.506599 -1707.942074 -1717.424990 -1581.027751
30323    gdb_30324                NC1COC2=C1OC=N2       3.09416    1.659480    1.175170   2.5914   66.72 -0.2119 -0.0071  0.2048   998.7341  0.115734 -453.944075 -453.936940 -453.935996 -453.976078  26.834 -1513.361573 -1522.215725 -1530.512649 -1410.058531
30324    gdb_30325                OC1CCC2=C1NC=C2       2.92531    1.578490    1.124110   1.2917   78.73 -0.2019  0.0338  0.2357  1080.4587  0.151019 -401.989900 -401.982288 -401.981344 -402.022014  30.070 -1827.054577 -1838.276320 -1848.352232 -1704.328877
30325    gdb_30326                OC1CCC2=C1NC=N2       2.97989    1.596510    1.136190   1.9919   74.21 -0.2187  0.0201  0.2388  1052.6912  0.139725 -418.047578 -418.040198 -418.039253 -418.079599  28.689 -1714.643870 -1725.122015 -1734.604303 -1598.237185
30326    gdb_30327                OC1CCC2=C1OC=C2       2.93614    1.606910    1.138100   2.1428   74.46 -0.2200  0.0091  0.2291  1056.8244  0.138472 -421.855250 -421.847885 -421.846941 -421.887232  28.693 -1754.831429 -1765.319614 -1774.802530 -1638.760461
30327    gdb_30328                OC1CCC2=C1OC=N2       2.98733    1.622840    1.147670   0.5754   70.06 -0.2393 -0.0070  0.2324  1030.8652  0.127097 -437.913539 -437.906355 -437.905410 -437.945496  27.452 -1642.804129 -1652.516714 -1661.406006 -1533.094848
30328    gdb_30329                OC1CNC2=C1NC=C2       2.98563    1.612750    1.091840   1.3361   76.48 -0.1724  0.0360  0.2084  1069.4950  0.139279 -418.022609 -418.014988 -418.014044 -418.054717  29.817 -1698.975597 -1709.302513 -1718.785429 -1582.623506
30329    gdb_30330                OC1CNC2=C1NC=N2       3.07705    1.621220    1.107840   3.1675   71.98 -0.1830  0.0227  0.2058  1040.1221  0.128021 -434.082664 -434.075293 -434.074349 -434.114635  28.394 -1588.056479 -1597.651092 -1606.541012 -1477.995793
30330    gdb_30331                OC1CNC2=C1OC=C2       2.98028    1.634370    1.142680   2.1736   71.38 -0.1969  0.0089  0.2058  1031.5112  0.126869 -437.890297 -437.882954 -437.882010 -437.922471  28.357 -1628.219565 -1637.832375 -1646.722295 -1518.646454
30331    gdb_30332                OC1CNC2=C1OC=N2       3.07655    1.636400    1.124610   1.3493   67.38 -0.2060 -0.0077  0.1983  1016.3069  0.115540 -453.950126 -453.942985 -453.942041 -453.982427  27.013 -1517.158630 -1526.009017 -1534.305941 -1414.042586
30332    gdb_30333                OC1COC2=C1NC=C2       3.04065    1.631500    1.150630   2.9362   72.37 -0.1856  0.0306  0.2161  1028.5783  0.126464 -437.898660 -437.891149 -437.890205 -437.930720  28.968 -1633.467423 -1642.974812 -1651.864732 -1523.822775
30333    gdb_30334                OC1COC2=C1NC=N2       3.11327    1.654210    1.168740   4.7899   67.77 -0.1985  0.0157  0.2142   998.5745  0.115284 -453.958041 -453.950794 -453.949849 -453.990001  27.458 -1522.125363 -1530.909234 -1539.205531 -1418.795339
30334    gdb_30335                OC1COC2=C1OC=C2       3.04984    1.649010    1.167320   1.0732   67.42 -0.2094  0.0024  0.2118  1003.3006  0.114380 -457.765805 -457.758737 -457.757793 -457.797473  27.272 -1562.370653 -1571.267476 -1579.564400 -1459.217586
30335    gdb_30336                OC1COC2=C1OC=N2       3.12302    1.666590    1.181900   1.1015   63.04 -0.2238 -0.0162  0.2076   975.7924  0.103059 -473.824768 -473.817896 -473.816951 -473.856376  25.956 -1450.766295 -1458.896929 -1466.600230 -1353.952951
30336    gdb_30337                CC1CCC2=CC=CN12       2.85286    1.672770    1.107880   2.2479   85.96 -0.1906  0.0534  0.2440  1116.3607  0.174291 -366.070460 -366.062757 -366.061812 -366.102491  30.751 -2013.939935 -2026.882308 -2038.143584 -1878.047213
30337    gdb_30338                CC1CCC2=CN=CN12       2.89564    1.673740    1.115400   4.3701   80.96 -0.2098  0.0406  0.2503  1092.0934  0.163278 -382.127889 -382.120402 -382.119457 -382.159820  29.306 -1901.372978 -1913.561713 -1924.229993 -1771.794879
30338    gdb_30339                CC1CCC2=NC=CN12       2.92367    1.683620    1.124400   3.9904   81.06 -0.2096  0.0416  0.2511  1087.7468  0.163078 -382.130864 -382.123352 -382.122408 -382.162817  29.453 -1903.239817 -1915.412864 -1926.081772 -1773.675524
30339    gdb_30340                CC1CNC2=CC=CN12       2.95053    1.681940    1.121160   2.8111   82.23 -0.1756  0.0555  0.2311  1088.5027  0.162742 -382.106524 -382.098848 -382.097904 -382.138587  30.392 -1887.966248 -1900.036384 -1910.705292 -1758.470981
30340    gdb_30341                CC1COC2=CC=CN12       3.01638    1.691010    1.131250   3.0810   78.23 -0.1800  0.0523  0.2323  1067.0816  0.150078 -401.982964 -401.975413 -401.974468 -402.014983  29.504 -1822.702174 -1833.962196 -1844.037480 -1699.916861
30341    gdb_30342                CC1COC2=CN=CN12       3.06264    1.690890    1.140270   4.9654   73.61 -0.1989  0.0372  0.2362  1042.8391  0.139013 -418.038523 -418.031199 -418.030255 -418.070446  28.023 -1708.961776 -1719.475061 -1728.957977 -1592.493595
30342    gdb_30343                CC1COC2=NC=CN12       3.10728    1.701820    1.150570   5.1250   73.22 -0.2013  0.0412  0.2425  1038.3108  0.138951 -418.045375 -418.038030 -418.037086 -418.077357  28.075 -1713.261467 -1723.761575 -1733.244491 -1596.830310
30343    gdb_30344                CC1CCC2=CNC=C12       2.85248    1.559370    1.057710   1.5463   85.90 -0.1965  0.0454  0.2419  1155.0387  0.174328 -366.064646 -366.056785 -366.055841 -366.096706  31.518 -2010.291597 -2023.134824 -2034.396728 -1874.417074
30344    gdb_30345                CC1CCC2=COC=C12       2.87736    1.557510    1.060100   1.1976   81.14 -0.2141  0.0205  0.2346  1136.1628  0.161970 -385.931812 -385.924253 -385.923309 -385.963724  30.000 -1939.208005 -1951.352187 -1962.021095 -1809.978174
30345    gdb_30346                CC1CNC2=CNC=C12       2.96427    1.568920    1.071460   1.4734   82.62 -0.1707  0.0504  0.2211  1125.4537  0.162812 -382.101988 -382.094109 -382.093165 -382.134030  31.324 -1885.119867 -1897.062618 -1907.731526 -1755.611422
30346    gdb_30347                CC1CNC2=COC=C12       2.99287    1.567810    1.075000   1.9359   78.03 -0.1899  0.0278  0.2176  1106.0506  0.150638 -401.970092 -401.962617 -401.961673 -402.001885  29.633 -1814.624879 -1825.932591 -1836.008503 -1691.697748
30347    gdb_30348                CC1COC2=CNC=C12       3.01503    1.578400    1.084720   2.0075   78.47 -0.1855  0.0443  0.2298  1102.3606  0.150174 -401.978584 -401.970803 -401.969859 -402.010764  30.331 -1819.953685 -1831.069379 -1841.145291 -1697.269400
30348    gdb_30349                CC1COC2=COC=C12       3.04376    1.576720    1.087950   2.1490   74.00 -0.2059  0.0201  0.2261  1083.4697  0.137979 -421.845275 -421.837888 -421.836943 -421.877249  28.603 -1748.572026 -1759.046406 -1768.528695 -1632.496039
30349    gdb_30350                CC1OCC2=CNC=C12       3.09603    1.547930    1.091410   3.2500   78.76 -0.2076  0.0367  0.2443  1098.2204  0.150076 -401.982622 -401.974857 -401.973913 -402.015051  30.012 -1822.487566 -1833.613301 -1843.689213 -1699.959532
30350    gdb_30351                CC1OCC2=COC=C12       3.12717    1.546070    1.091120   0.5539   74.19 -0.2259  0.0106  0.2365  1080.5967  0.137644 -421.848261 -421.840788 -421.839844 -421.880496  28.537 -1750.445768 -1760.866183 -1770.349099 -1634.533561
30351    gdb_30352               CN1CCc2c1c[nH]c2       2.98502    1.629720    1.089140   1.2348   83.58 -0.1665  0.0510  0.2175  1107.8628  0.162343 -382.097407 -382.089479 -382.088535 -382.129468  31.101 -1882.245248 -1894.157252 -1904.826160 -1752.748726
30352    gdb_30353                  CN1CCc2c1coc2       3.01205    1.625170    1.089300   1.8542   79.00 -0.1852  0.0283  0.2135  1090.9137  0.150198 -401.965522 -401.957977 -401.957033 -401.997386  29.398 -1811.757162 -1823.020949 -1833.096861 -1688.874585
30353    gdb_30354                OC1CCC2=CNC=C12       3.00535    1.531450    1.124760   3.1354   78.40 -0.2061  0.0327  0.2388  1081.7066  0.150931 -401.989282 -401.981658 -401.980714 -402.021270  30.226 -1826.666776 -1837.880990 -1847.956902 -1703.862010
30354    gdb_30355                OC1CCC2=COC=C12       3.04749    1.524830    1.127980   1.3622   73.73 -0.2240  0.0069  0.2308  1062.9649  0.138428 -421.854892 -421.847524 -421.846579 -421.886766  28.809 -1754.606780 -1765.093083 -1774.575372 -1638.468042
30355    gdb_30356                OC1CNC2=CNC=C12       3.02197    1.582580    1.080950   0.5403   75.82 -0.1744  0.0411  0.2155  1074.8403  0.139242 -418.023853 -418.016231 -418.015286 -418.055771  30.068 -1699.756219 -1710.082507 -1719.564795 -1583.284901
30356    gdb_30357                OC1CNC2=COC=C12       3.05648    1.580980    1.083820   2.4405   71.22 -0.1932  0.0190  0.2122  1055.6962  0.126973 -437.890786 -437.883526 -437.882582 -437.922468  28.458 -1628.526417 -1638.191311 -1647.081231 -1518.644571
30357    gdb_30358                OC1COC2=CNC=C12       3.11326    1.589320    1.143970   1.8886   71.83 -0.1890  0.0342  0.2232  1032.9293  0.126608 -437.900513 -437.893068 -437.892124 -437.932405  28.969 -1634.630197 -1644.179002 -1653.068922 -1524.880128
30358    gdb_30359                OC1COC2=COC=C12       3.15484    1.585550    1.146440   2.7544   67.35 -0.2087  0.0098  0.2185  1014.5278  0.114270 -457.765819 -457.758709 -457.757764 -457.797571  27.341 -1562.379438 -1571.249906 -1579.546202 -1459.279082
30359    gdb_30360                CC1CCN2C=CC=C12       2.91465    1.612240    1.090530   2.0915   86.26 -0.1917  0.0512  0.2429  1131.4149  0.174416 -366.068013 -366.060276 -366.059332 -366.100095  30.705 -2012.404420 -2025.325458 -2036.587362 -1876.543702
30360    gdb_30361                CC1CCN2C=CN=C12       2.90911    1.677120    1.119070   3.6592   81.45 -0.2104  0.0396  0.2500  1094.4672  0.163220 -382.128703 -382.121144 -382.120200 -382.160718  29.411 -1901.883770 -1914.027324 -1924.696232 -1772.358382
30361    gdb_30362                CC1CCN2C=NC=C12       2.96503    1.609990    1.096310   4.2192   81.25 -0.2109  0.0383  0.2492  1107.7334  0.163379 -382.125345 -382.117825 -382.116881 -382.157325  29.274 -1899.776595 -1911.944622 -1922.613530 -1770.229244
30362    gdb_30363                  CN1CCn2c1ccc2       3.05352    1.682270    1.121260   2.5116   83.68 -0.1653  0.0577  0.2229  1086.4125  0.162445 -382.099555 -382.091819 -382.090875 -382.131586  30.197 -1883.593138 -1895.625623 -1906.294531 -1754.077790
30363    gdb_30364                  CN1CCn2c1ncc2       3.04464    1.754070    1.148690   3.8781   78.82 -0.1818  0.0488  0.2306  1051.1844  0.151374 -398.163910 -398.156324 -398.155380 -398.195929  28.841 -1775.372308 -1786.609739 -1796.685651 -1652.226804
30364    gdb_30365                OC1CCN2C=CC=C12       3.12166    1.585940    1.183910   1.0630   78.92 -0.2043  0.0356  0.2398  1048.3238  0.150960 -401.992604 -401.985110 -401.984166 -402.024500  29.424 -1828.751361 -1840.047151 -1850.123063 -1705.888864
30365    gdb_30366                OC1CCN2C=CN=C12       3.10397    1.652300    1.207000   2.8405   73.98 -0.2207  0.0256  0.2463  1015.6946  0.139876 -418.052269 -418.045042 -418.044098 -418.084035  27.993 -1717.587514 -1728.161669 -1737.644585 -1601.020815
30366    gdb_30367                OC1CCN2C=NC=C12       3.20319    1.576960    1.190510   2.7252   73.99 -0.2235  0.0238  0.2473  1025.0798  0.139931 -418.049259 -418.042014 -418.041070 -418.080999  27.966 -1715.698712 -1726.261571 -1735.744487 -1599.115698
30367    gdb_30368                 CN=C(c1ccco1)N       4.32404    1.066170    0.867220   2.8459   82.29 -0.2150 -0.0171  0.1979  1314.5503  0.136542 -418.037962 -418.029392 -418.028448 -418.071496  31.711 -1708.609743 -1718.341153 -1727.824069 -1593.152480
30368    gdb_30369                 CN=C(c1cnco1)N       4.44757    1.061280    0.868120   2.8357   77.06 -0.2324 -0.0294  0.2030  1291.4924  0.125239 -434.097653 -434.089226 -434.088282 -434.131211  30.462 -1597.462211 -1606.394175 -1615.284095 -1488.397382
30369    gdb_30370                 CN=C(c1ncco1)N       4.45464    1.098280    0.887080   1.4544   77.39 -0.2292 -0.0321  0.1971  1271.4332  0.125296 -434.102769 -434.094433 -434.093489 -434.135989  30.466 -1600.672548 -1609.661614 -1618.551534 -1491.395620
30370    gdb_30371                 CN=C(c1cocn1)N       4.53846    1.043850    0.853860   1.4836   74.97 -0.2200 -0.0158  0.2041  1302.3991  0.125392 -434.104375 -434.096022 -434.095078 -434.137619  30.516 -1601.680327 -1610.658726 -1619.548646 -1492.418460
30371    gdb_30372               CN=C1C=CN(C)C=N1       4.88903    1.036540    0.864440   5.7317   90.25 -0.1948 -0.0147  0.1801  1346.6801  0.148677 -398.159929 -398.151024 -398.150080 -398.194356  31.656 -1772.874195 -1783.283942 -1793.359854 -1651.239733
30372    gdb_30373               CN=C1N=CN(C)C=N1       5.03244    1.062810    0.887440   6.6087   84.96 -0.2135 -0.0334  0.1802  1305.3147  0.136646 -414.212414 -414.203492 -414.202548 -414.247783  30.741 -1657.204833 -1666.714732 -1676.197648 -1542.538859
30373    gdb_30374                   CN=c1ccncn1C       2.65451    1.574620    1.000650   0.8515   85.15 -0.2057 -0.0352  0.1704  1172.6697  0.149540 -398.168583 -398.160120 -398.159176 -398.201665  31.146 -1778.304658 -1788.991763 -1799.067675 -1655.826196
30374    gdb_30375                 CN=C1N=CN=CN1C       2.68458    1.625080    1.025120   2.5710   80.94 -0.2213 -0.0510  0.1702  1137.9658  0.137827 -414.226485 -414.218032 -414.217088 -414.260034  30.178 -1666.034512 -1675.838713 -1685.321629 -1550.226472
30375    gdb_30376                   CN=c1cccncn1       3.33807    1.367410    1.058540   2.0446   84.35 -0.2382 -0.0844  0.1538  1128.6036  0.125383 -396.936399 -396.928454 -396.927509 -396.969252  29.061 -1632.949728 -1642.184778 -1651.074070 -1523.698529
30376    gdb_30377                   CN=c1ccnccn1       3.39472    1.349410    1.051060   1.7943   85.27 -0.2337 -0.0902  0.1435  1133.6556  0.125051 -396.927917 -396.919979 -396.919035 -396.960757  29.161 -1627.627197 -1636.866639 -1645.756559 -1518.367840
30377    gdb_30378                   CN=c1ccncnc1       3.40522    1.328370    1.035590   1.5352   86.03 -0.2386 -0.0728  0.1657  1142.6449  0.125178 -396.928625 -396.920713 -396.919769 -396.961303  29.146 -1628.071473 -1637.327231 -1646.217151 -1518.710459
30378    gdb_30379                   CN=c1cncccn1       3.19535    1.407860    1.102970   2.3552   84.28 -0.2357 -0.0755  0.1602  1106.7686  0.125270 -396.934812 -396.926877 -396.925933 -396.967634  29.071 -1631.953871 -1641.195196 -1650.085116 -1522.683219
30379    gdb_30380                   CN=c1cnccnc1       3.24268    1.361310    1.049960   1.3641   86.62 -0.2338 -0.0666  0.1672  1136.5804  0.124972 -396.923806 -396.915875 -396.914931 -396.956575  29.189 -1625.047507 -1634.291342 -1643.181262 -1515.743597
30380    gdb_30381                   CN=c1cncncn1       3.28806    1.427040    1.138180   0.3654   78.23 -0.2450 -0.0846  0.1604  1067.1787  0.113683 -412.988959 -412.981132 -412.980187 -413.021695  28.122 -1517.327430 -1525.747345 -1534.043642 -1414.380186
30381    gdb_30382                   CN=c1nccccn1       3.03846    1.495600    1.179500   4.6147   81.77 -0.2372 -0.0875  0.1498  1067.5529  0.125303 -396.933383 -396.925499 -396.924555 -396.966085  28.987 -1631.057161 -1640.330489 -1649.220409 -1521.711208
30382    gdb_30383                   CN=c1nccncn1       3.12752    1.506050    1.202150   2.9118   76.92 -0.2457 -0.1014  0.1443  1036.7300  0.113408 -412.979689 -412.971913 -412.970969 -413.012261  28.172 -1511.510421 -1519.962340 -1528.259264 -1408.460266
30383    gdb_30384               CN=C1C=C(C)NC=N1       3.84210    1.123000    0.878450   5.7456   89.22 -0.1951 -0.0100  0.1851  1326.8231  0.148457 -398.172534 -398.163594 -398.162650 -398.206496  32.485 -1780.783946 -1791.171730 -1801.247642 -1658.857692
30384    gdb_30385               CN=C1C=C(C)OC=N1       4.00271    1.121880    0.885870   3.1221   84.41 -0.2212 -0.0235  0.1977  1303.0515  0.135952 -418.043533 -418.034954 -418.034010 -418.077036  31.068 -1712.105596 -1721.831358 -1731.314274 -1596.628880
30385    gdb_30386               CN=C1C=C(N)OC=N1       4.10514    1.131600    0.892680   4.3270   81.55 -0.2032 -0.0202  0.1830  1262.6874  0.125157 -434.095325 -434.086954 -434.086009 -434.128425  30.938 -1596.001371 -1604.968474 -1613.857767 -1486.649142
30386    gdb_30387              CN=c1cc([nH]cn1)O       3.97461    1.130760    0.885110   4.9390   80.31 -0.1939 -0.0113  0.1825  1262.3489  0.125246 -434.101922 -434.093485 -434.092541 -434.135208  31.062 -1600.141047 -1609.066735 -1617.956655 -1490.905536
30387    gdb_30388               CN=C1C=C(O)OC=N1       4.13774    1.131720    0.893540   4.0282   76.27 -0.2153 -0.0295  0.1858  1239.1606  0.112559 -453.972330 -453.964153 -453.963208 -454.005339  29.779 -1531.091840 -1539.292127 -1547.588424 -1428.420072
30388    gdb_30389               CN=C1C=CNC(O)=C1       3.78503    1.116800    0.867040   4.2750   84.03 -0.1819 -0.0038  0.1781  1297.0886  0.136880 -418.042680 -418.034163 -418.033219 -418.075666  32.178 -1711.570331 -1721.334998 -1730.817914 -1595.769192
30389    gdb_30390               CN=C1C=CNC(O)=N1       2.89323    1.397390    0.947810   4.6225   78.54 -0.2010 -0.0081  0.1929  1187.7527  0.125778 -434.115691 -434.107383 -434.106439 -434.149317  30.540 -1608.781219 -1617.787855 -1626.677776 -1499.759060
30390    gdb_30391               CN=C1C=COC(C)=C1       3.80949    1.107020    0.867040   2.6206   88.09 -0.2080 -0.0209  0.1871  1338.4561  0.147546 -401.981387 -401.972660 -401.971716 -402.014956  32.090 -1821.712593 -1832.234664 -1842.310576 -1699.899918
30391    gdb_30392               CN=C1C=COC(C)=N1       2.91302    1.350560    0.933370   2.9978   83.14 -0.2220 -0.0209  0.2011  1238.9453  0.135762 -418.044952 -418.036306 -418.035362 -418.078664  31.208 -1712.996031 -1722.679750 -1732.162666 -1597.650464
30392    gdb_30393               CN=C1C=COC(N)=C1       3.90337    1.116520    0.873690   3.5243   85.05 -0.1944 -0.0150  0.1793  1298.0189  0.136702 -418.032685 -418.024132 -418.023188 -418.065999  31.960 -1705.298378 -1715.040455 -1724.523371 -1589.703063
30393    gdb_30394                 CN=c1ccoc(n1)N       3.01829    1.359700    0.943270   4.1692   79.73 -0.2132 -0.0111  0.2021  1199.8429  0.125338 -434.105092 -434.096733 -434.095789 -434.138320  30.930 -1602.130251 -1611.104885 -1619.994805 -1492.858344
30394    gdb_30395               CN=C1C=COC(O)=C1       3.93870    1.116760    0.874840   4.0362   79.78 -0.2049 -0.0231  0.1818  1274.1044  0.124125 -437.910484 -437.902107 -437.901162 -437.943852  30.802 -1640.887089 -1649.851055 -1658.740348 -1532.063224
30395    gdb_30396                 CN=c1ccoc(n1)O       3.05517    1.355680    0.944460   4.0344   75.11 -0.2256 -0.0221  0.2035  1180.1949  0.113120 -453.978836 -453.970855 -453.969911 -454.011762  29.293 -1535.174413 -1543.497692 -1551.794616 -1432.450562
30396    gdb_30397               CN=C1N=CNC(C)=N1       3.80380    1.184430    0.913410   6.3896   83.81 -0.2142 -0.0265  0.1877  1271.9845  0.136413 -414.227753 -414.218876 -414.217932 -414.262158  31.584 -1666.830194 -1676.368331 -1685.851247 -1551.559301
30397    gdb_30398        CN=C1N=C[N-]C(N)=[NH+]1       3.97213    1.187120    0.919500   4.6106   79.55 -0.2100 -0.0276  0.1824  1230.6809  0.126712 -430.301781 -430.293382 -430.292438 -430.334987  30.781 -1564.679259 -1573.628165 -1582.518085 -1455.033356
30398    gdb_30399               CN=C1N=CNC(O)=N1       3.93267    1.199780    0.924540   5.2158   75.21 -0.2169 -0.0262  0.1906  1205.3538  0.114034 -450.169041 -450.160929 -450.159985 -450.202266  29.492 -1493.654653 -1501.895101 -1510.192025 -1390.758237
30399    gdb_30400                 Cc1nc(=NC)nco1       3.96241    1.181830    0.920660   3.7154   79.17 -0.2414 -0.0353  0.2061  1249.2987  0.123897 -434.100983 -434.092463 -434.091519 -434.134726  30.239 -1599.551816 -1608.425421 -1617.315341 -1490.603076
30400    gdb_30401               CN=C1N=COC(N)=N1       4.06576    1.197890    0.930990   4.8014   76.08 -0.2257 -0.0294  0.1963  1206.1924  0.113496 -450.161089 -450.152873 -450.151929 -450.194181  29.988 -1488.664701 -1496.839888 -1505.136812 -1385.684827
30401    gdb_30402                 CN=c1ncoc(n1)O       4.12237    1.193410    0.930770   5.0348   71.10 -0.2416 -0.0415  0.2001  1185.9261  0.101159 -470.033421 -470.025551 -470.024606 -470.066319  28.413 -1420.822821 -1428.326573 -1436.029874 -1324.458773
30402    gdb_30403                CN=c1cc[nH]cc1O       2.54344    1.546200    0.967430   5.7724   84.98 -0.1759 -0.0002  0.1757  1182.9380  0.136985 -418.029948 -418.021480 -418.020536 -418.062720  32.237 -1703.580886 -1713.376301 -1722.859217 -1587.645461
30403    gdb_30404                   Cc1coccc1=NC       2.49565    1.535370    0.961870   1.9367   85.76 -0.2102 -0.0219  0.1883  1211.8885  0.147940 -401.978276 -401.969669 -401.968725 -402.011527  31.950 -1819.760412 -1830.357784 -1840.433696 -1697.748190
30404    gdb_30405                   CN=c1ccocc1N       2.61215    1.536560    0.974360   1.4973   84.04 -0.1917 -0.0207  0.1710  1175.0574  0.137308 -418.029671 -418.021380 -418.020436 -418.062392  31.630 -1703.407066 -1713.313551 -1722.796467 -1587.439638
30405    gdb_30406                   CN=c1ccocc1O       2.57882    1.539670    0.969930   2.7919   79.46 -0.2039 -0.0231  0.1808  1164.3103  0.124505 -437.895764 -437.887579 -437.886635 -437.928586  30.636 -1631.650157 -1640.734605 -1649.624525 -1522.483671
30406    gdb_30407                 CN=C1N=CNC=C1C       2.48998    1.592050    0.982800   5.0958   87.26 -0.1965 -0.0098  0.1867  1194.8757  0.148727 -398.171408 -398.162552 -398.161608 -398.205337  32.369 -1780.077371 -1790.517865 -1800.593777 -1658.130409
30407    gdb_30408                 CN=C1N=CNC=C1N       2.59099    1.616450    1.002550   4.9255   84.91 -0.1804 -0.0026  0.1778  1150.7103  0.138061 -414.224476 -414.215905 -414.214961 -414.258188  32.023 -1664.773847 -1674.504001 -1683.986917 -1549.068090
30408    gdb_30409                 CN=C1N=CNC=C1O       2.55574    1.617420    0.996640   6.4059   80.34 -0.1912 -0.0060  0.1852  1141.2163  0.125072 -434.089429 -434.080850 -434.079906 -434.124519  31.139 -1592.301577 -1601.138159 -1610.028079 -1484.198092
30409    gdb_30410                   Cc1cocnc1=NC       2.51489    1.588140    0.985180   2.1975   81.89 -0.2239 -0.0244  0.1995  1176.6565  0.136246 -418.040186 -418.031656 -418.030712 -418.073619  30.984 -1710.005323 -1719.761833 -1729.244749 -1594.484681
30410    gdb_30411                 CN=c1c(cocn1)N       2.63273    1.592790    0.999540   2.1443   80.00 -0.2020 -0.0224  0.1796  1138.5566  0.125622 -434.091759 -434.083533 -434.082588 -434.124670  30.699 -1593.763673 -1602.821766 -1611.711058 -1484.292846
30411    gdb_30412               CN=C1NC(=N)OC=C1       3.81260    1.172790    0.901880   3.3686   80.50 -0.2316 -0.0337  0.1980  1248.2125  0.125577 -434.100899 -434.092622 -434.091678 -434.134552  30.183 -1599.499106 -1608.525195 -1617.415115 -1490.493890
30412    gdb_30413               CN=C1NC(=O)NC=C1       2.91923    1.382970    0.943980   2.1261   78.00 -0.2208 -0.0239  0.1969  1188.4146  0.126572 -434.141067 -434.133033 -434.132089 -434.173780  30.067 -1624.704887 -1633.883461 -1642.773381 -1515.109813
30413    gdb_30414               CN=C1NC(=O)NC=N1       3.93584    1.194870    0.921800   3.0603   74.65 -0.2365 -0.0402  0.1963  1204.8644  0.115033 -450.202283 -450.194307 -450.193363 -450.235302  28.893 -1514.514307 -1522.840096 -1531.137020 -1411.488624
30414    gdb_30415             CN=c1ccoc(=O)[nH]1       3.01398    1.376380    0.950550   1.7613   73.34 -0.2460 -0.0372  0.2087  1167.6717  0.113702 -454.006911 -453.999027 -453.998083 -454.039706  28.865 -1552.791728 -1561.175876 -1569.472800 -1449.985674
30415    gdb_30416               CN=C1NC(=O)OC=N1       4.05061    1.196930    0.929210   2.0970   70.19 -0.2582 -0.0536  0.2046  1183.0301  0.102207 -470.070322 -470.062550 -470.061606 -470.103197  27.777 -1443.978530 -1451.543779 -1459.247707 -1347.600050
30416    gdb_30417             CN=c1cc[nH]c(=O)o1       2.90121    1.450710    0.972950   3.7144   74.54 -0.2327 -0.0382  0.1946  1148.8419  0.113200 -454.010380 -454.002146 -454.001202 -454.044792  29.290 -1554.968557 -1563.133077 -1571.430001 -1453.177185
30417    gdb_30418               CN=C1OC(=O)NC=N1       2.99924    1.452750    0.984620   3.0772   70.69 -0.2573 -0.0522  0.2051  1124.5932  0.101504 -470.066031 -470.057966 -470.057022 -470.100202  28.139 -1441.285889 -1448.667277 -1456.371205 -1345.720661
30418    gdb_30419               CN=C1OC(=O)OC=C1       3.02323    1.416780    0.970460   2.9169   70.52 -0.2587 -0.0493  0.2094  1139.0830  0.100396 -473.875116 -473.867112 -473.866168 -473.908768  28.106 -1482.360118 -1489.780412 -1497.484340 -1386.829403
30419    gdb_30420               CN=C1OC(=O)OC=N1       3.09952    1.445560    0.991820   1.0866   66.13 -0.2810 -0.0656  0.2154  1104.4254  0.088624 -489.932555 -489.924696 -489.923752 -489.966265  27.047 -1369.799436 -1376.421539 -1383.532471 -1280.682491
30420    gdb_30421            Cc1c(oc(=NC)[nH]1)C       3.17604    1.166170    0.867090   3.6539   83.46 -0.1777  0.0403  0.2180  1363.6919  0.157449 -419.245326 -419.235160 -419.234216 -419.280790  35.578 -1838.389899 -1848.896910 -1859.565818 -1710.772767
30421    gdb_30422            Cc1c(oc(=NC)[nH]1)N       3.28422    1.160770    0.871080   2.8571   79.52 -0.1785  0.0399  0.2184  1334.5542  0.146620 -435.291860 -435.281874 -435.280930 -435.327209  35.182 -1718.986232 -1728.717014 -1738.792926 -1597.674310
30422    gdb_30423            Cc1c([nH]c(=NC)o1)N       3.19778    1.176690    0.872740   4.1035   79.71 -0.1742  0.0503  0.2245  1328.9274  0.146944 -435.288518 -435.278736 -435.277792 -435.323565  34.906 -1716.889097 -1726.747891 -1736.823803 -1595.387667
30423    gdb_30424            CN=c1[nH]c(c(o1)N)N       3.32117    1.170090    0.876950   3.3966   75.85 -0.1739  0.0529  0.2268  1299.2463  0.136492 -451.336435 -451.327020 -451.326075 -451.371005  34.264 -1598.353274 -1607.553184 -1617.035472 -1482.929896
30424    gdb_30425            CN=c1[nH]c(c(o1)O)N       3.33330    1.175550    0.879290   3.2413   71.64 -0.1746  0.0494  0.2240  1276.6409  0.123599 -471.208473 -471.199115 -471.198170 -471.242787  33.553 -1530.326906 -1538.674031 -1547.563323 -1421.480450
30425    gdb_30426            Cc1c([nH]c(=NC)o1)O       3.24148    1.172090    0.873300   2.7647   75.55 -0.1839  0.0406  0.2246  1306.7128  0.134257 -455.163723 -455.154190 -455.153246 -455.198184  33.977 -1650.850050 -1659.976541 -1669.459457 -1535.718463
30426    gdb_30427               Cc1c(oc(=NC)o1)C       3.16496    1.188640    0.878250   3.7975   79.06 -0.2014  0.0302  0.2316  1338.7154  0.145367 -439.119324 -439.109604 -439.108659 -439.155084  33.824 -1771.593449 -1781.491776 -1791.567060 -1650.899623
30427    gdb_30428               Cc1c(oc(=NC)o1)N       3.26711    1.183600    0.882470   3.5708   75.23 -0.2030  0.0292  0.2321  1309.3904  0.134494 -455.165083 -455.155553 -455.154609 -455.200493  33.461 -1651.703462 -1660.831835 -1670.314751 -1537.167382
30428    gdb_30429               Cc1c(oc(=NC)o1)O       3.29176    1.191180    0.885410   3.1861   71.43 -0.2000  0.0399  0.2400  1285.0795  0.121764 -475.039554 -475.030139 -475.029195 -475.074584  32.672 -1585.203823 -1593.515807 -1602.405727 -1477.166854
30429    gdb_30430               CN=c1oc(c(o1)N)N       3.33422    1.195230    0.890270   3.7172   71.76 -0.1888  0.0474  0.2362  1271.9210  0.123986 -471.210012 -471.200802 -471.199858 -471.244868  32.960 -1531.292642 -1539.732638 -1548.622559 -1422.786296
30430    gdb_30431               CN=c1oc(c(o1)O)N       3.31265    1.200970    0.890920   2.0922   67.53 -0.1992  0.0449  0.2441  1251.4797  0.110680 -491.083488 -491.074097 -491.073153 -491.119153  32.485 -1464.168632 -1471.606496 -1479.903420 -1362.907505
30431    gdb_30432               Cc1cn(c(=NC)o1)C       2.28663    1.490960    0.918060   3.1783   83.52 -0.1762  0.0355  0.2117  1297.9990  0.157572 -419.235716 -419.225530 -419.224586 -419.272898  34.687 -1832.359538 -1842.853998 -1853.522907 -1705.820466
30432    gdb_30433               CN=c1n(cc(o1)N)C       2.29764    1.516060    0.925550   3.8736   79.76 -0.1641  0.0526  0.2167  1259.3621  0.146543 -435.279092 -435.269012 -435.268068 -435.315407  34.636 -1710.974197 -1720.645993 -1730.721905 -1590.268448
30433    gdb_30434               CN=c1n(cc(o1)O)C       2.30836    1.513990    0.925630   1.8690   74.92 -0.1731  0.0506  0.2237  1236.1163  0.133798 -455.156368 -455.146372 -455.145428 -455.192658  33.765 -1646.234721 -1655.070675 -1664.553591 -1532.250849
30434    gdb_30435               CN=C1NC(C)=NC=N1       3.84875    1.175070    0.910380   3.1110   82.16 -0.2188 -0.0503  0.1685  1272.7216  0.137178 -414.240400 -414.231638 -414.230693 -414.274683  30.910 -1674.766300 -1684.376601 -1693.858889 -1559.418851
30435    gdb_30436               CN=C1NC(O)=CN=C1       3.65162    1.184000    0.899140   2.8825   81.45 -0.1933 -0.0418  0.1515  1246.7175  0.125361 -434.094624 -434.086416 -434.085472 -434.127437  30.691 -1595.561487 -1604.630874 -1613.520794 -1486.029163
30436    gdb_30437              CN=c1ccnc([nH]1)O       3.80582    1.173290    0.901890   1.4155   78.80 -0.2053 -0.0270  0.1783  1242.6713  0.126498 -434.122886 -434.114898 -434.113953 -434.155604  29.846 -1613.296146 -1622.503586 -1631.392878 -1503.704209
30437    gdb_30438               CN=C1NC(O)=NC=N1       4.00927    1.188430    0.921910   2.7830   74.49 -0.2221 -0.0390  0.1831  1207.2040  0.114895 -450.182429 -450.174543 -450.173599 -450.215279  28.750 -1502.055743 -1510.438008 -1518.734932 -1398.924011
30438    gdb_30439               CN=C1OC(C)=CC=C1       2.62195    1.467140    0.951840   3.1238   87.91 -0.2008 -0.0380  0.1628  1232.9692  0.147214 -401.991072 -401.982298 -401.981354 -402.024688  32.224 -1827.790017 -1838.282595 -1848.358507 -1706.006836
30439    gdb_30440               CN=C1OC(C)=CC=N1       3.60228    1.215200    0.918980   3.8404   84.40 -0.2169 -0.0587  0.1581  1267.8735  0.135438 -418.041809 -418.033068 -418.032124 -418.075803  31.256 -1711.023770 -1720.647876 -1730.130792 -1595.855161
30440    gdb_30441               CN=C1OC(C)=CN=C1       3.51892    1.213710    0.912720   1.3997   85.03 -0.2173 -0.0662  0.1511  1272.2895  0.135243 -418.028251 -418.019442 -418.018498 -418.062466  31.389 -1702.516003 -1712.097438 -1721.580354 -1587.486073
30441    gdb_30442               CN=C1OC(C)=NC=C1       2.76605    1.452010    0.963550   1.6357   82.31 -0.2235 -0.0473  0.1762  1204.4320  0.135441 -418.051310 -418.042518 -418.041574 -418.085510  31.273 -1716.985733 -1726.577836 -1736.060752 -1601.946391
30442    gdb_30443               CN=C1OC(C)=NC=N1       3.81551    1.215700    0.932560   1.8743   78.18 -0.2422 -0.0681  0.1741  1236.3382  0.123959 -434.105559 -434.096930 -434.095986 -434.139557  30.178 -1602.423298 -1611.228504 -1620.118424 -1493.634572
30443    gdb_30444                 CN=c1cccc(o1)N       2.69435    1.478170    0.960890   4.2068   85.93 -0.1839 -0.0221  0.1618  1196.4412  0.136306 -418.045024 -418.036438 -418.035494 -418.078259  32.230 -1713.041212 -1722.762581 -1732.245497 -1597.396323
30444    gdb_30445               CN=C1OC(N)=CC=N1       3.68397    1.229520    0.927380   5.0684   82.29 -0.2009 -0.0358  0.1651  1227.0561  0.124572 -434.101889 -434.093281 -434.092337 -434.135478  31.390 -1600.120340 -1608.938724 -1617.828644 -1491.074963
30445    gdb_30446               CN=C1OC(N)=CN=C1       2.76409    1.475630    0.968540   4.4765   82.29 -0.1987 -0.0453  0.1534  1172.5362  0.124409 -434.087652 -434.079148 -434.078204 -434.121017  31.252 -1591.186494 -1600.070139 -1608.960059 -1482.000555
30446    gdb_30447                 CN=c1ccnc(o1)N       2.86993    1.460230    0.974020   3.1976   79.88 -0.2067 -0.0276  0.1791  1166.7317  0.124975 -434.112524 -434.104034 -434.103090 -434.145952  31.100 -1606.793898 -1615.686328 -1624.576248 -1497.647492
30447    gdb_30448               CN=C1OC(N)=NC=N1       3.93221    1.231450    0.943220   3.6107   75.79 -0.2269 -0.0413  0.1856  1193.3554  0.113382 -450.172678 -450.164135 -450.163191 -450.206364  30.095 -1495.936903 -1503.906895 -1512.203819 -1393.329769
30448    gdb_30449               CN=C1OC(O)=CC=C1       2.72070    1.472130    0.960970   1.9860   80.65 -0.1967 -0.0315  0.1652  1176.3842  0.124037 -437.923466 -437.915189 -437.914245 -437.956521  30.758 -1649.033411 -1658.060128 -1666.950048 -1540.013135
30449    gdb_30450               CN=C1OC(O)=CC=N1       3.70896    1.226170    0.926790   2.4641   76.90 -0.2161 -0.0495  0.1666  1206.0950  0.112628 -453.978756 -453.970653 -453.969708 -454.011950  29.445 -1535.124212 -1543.370936 -1551.667232 -1432.568534
30450    gdb_30451               CN=C1OC(O)=CN=C1       2.78958    1.469780    0.968410   3.1711   76.86 -0.2128 -0.0552  0.1576  1152.8331  0.112031 -453.964778 -453.956537 -453.955593 -453.998060  29.866 -1526.352892 -1534.513019 -1542.809943 -1423.852434
30451    gdb_30452               CN=C1OC(O)=NC=C1       2.90952    1.454270    0.975500   1.8327   74.93 -0.2217 -0.0389  0.1828  1147.9023  0.113161 -453.989417 -453.981375 -453.980431 -454.022867  29.072 -1541.814086 -1550.099087 -1558.396011 -1439.419050
30452    gdb_30453               CN=C1OC(O)=NC=N1       3.99763    1.224990    0.943120   2.5536   70.78 -0.2440 -0.0580  0.1860  1174.4361  0.101819 -470.046089 -470.038300 -470.037356 -470.078996  27.833 -1428.772105 -1436.326685 -1444.030613 -1332.413705
30453    gdb_30454                 Cc1coc(=NC)n1C       3.29907    1.266020    0.930910   3.4390   82.00 -0.1775  0.0383  0.2158  1279.8131  0.157615 -419.233496 -419.223314 -419.222370 -419.270805  34.695 -1830.966468 -1841.463439 -1852.132347 -1704.507089
30454    gdb_30455               CN=c1n(c(co1)N)C       3.32757    1.282800    0.939020   4.1650   78.40 -0.1717  0.0511  0.2228  1242.3421  0.146908 -435.277574 -435.267667 -435.266723 -435.313272  34.458 -1710.021638 -1719.801994 -1729.877906 -1588.928717
30455    gdb_30456               CN=c1n(c(co1)O)C       3.33808    1.289850    0.941300   3.7777   74.00 -0.1765  0.0437  0.2202  1217.3902  0.134179 -455.154067 -455.144182 -455.143238 -455.190394  33.691 -1644.790823 -1653.696431 -1663.179347 -1530.830168
30456    gdb_30457               CN=C1NC=C(O)C=N1       5.01375    1.027370    0.857160   3.2577   81.40 -0.1839 -0.0524  0.1315  1299.7121  0.124583 -434.090892 -434.082085 -434.081140 -434.125158  31.293 -1593.219623 -1601.913133 -1610.802425 -1484.599070
30457    gdb_30458              CN=c1cnc(c[nH]1)O       4.91654    1.035330    0.859850   1.0792   82.56 -0.1825 -0.0595  0.1230  1294.0873  0.125243 -434.091767 -434.083489 -434.082545 -434.124705  30.845 -1593.768694 -1602.794155 -1611.684075 -1484.314809
30458    gdb_30459               CN=C1OC=C(C)C=C1       4.66393    1.043570    0.861880   3.0830   88.42 -0.2017 -0.0400  0.1617  1352.5924  0.147300 -401.985182 -401.976373 -401.975429 -402.018861  32.250 -1824.093989 -1834.564605 -1844.640517 -1702.350341
30459    gdb_30460               CN=C1OC=C(C)C=N1       4.80580    1.069450    0.884380   4.6269   83.69 -0.2205 -0.0603  0.1601  1311.2487  0.135234 -418.033320 -418.024549 -418.023605 -418.067343  31.384 -1705.696846 -1715.302127 -1724.785043 -1590.546435
30460    gdb_30461               CN=C1OC=C(C)N=C1       4.89000    1.056130    0.877990   2.3944   84.24 -0.2184 -0.0615  0.1569  1317.2027  0.135341 -418.030912 -418.022194 -418.021250 -418.064739  31.347 -1704.185805 -1713.824343 -1723.307259 -1588.912401
30461    gdb_30462               CN=C1OC=C(N)C=C1       4.75618    1.049120    0.865360   3.8405   85.11 -0.1877 -0.0389  0.1488  1313.7463  0.136413 -418.028974 -418.020362 -418.019418 -418.062264  32.055 -1702.969692 -1712.674746 -1722.157662 -1587.359317
30462    gdb_30463               CN=C1OC=C(N)C=N1       4.90160    1.075930    0.888420   5.3411   80.67 -0.2038 -0.0592  0.1446  1272.3723  0.124286 -434.076346 -434.067772 -434.066827 -434.109944  31.211 -1584.091877 -1592.931597 -1601.820889 -1475.052148
30463    gdb_30464               CN=C1OC=C(N)N=C1       5.00437    1.063750    0.882950   2.9357   81.55 -0.1952 -0.0612  0.1340  1277.0142  0.124457 -434.078621 -434.070078 -434.069134 -434.112048  31.227 -1585.519460 -1594.378632 -1603.268552 -1476.372427
30464    gdb_30465               CN=C1OC=C(O)C=C1       4.78599    1.049750    0.865540   3.1280   80.14 -0.1964 -0.0439  0.1525  1287.0365  0.123808 -437.906195 -437.897822 -437.896878 -437.939297  31.055 -1638.195703 -1647.162179 -1656.052099 -1529.204920
30465    gdb_30466               CN=C1OC=C(O)N=C1       5.03791    1.066380    0.884920   0.9284   76.96 -0.2077 -0.0707  0.1370  1249.6112  0.112143 -453.959215 -453.951015 -453.950071 -453.992346  29.901 -1522.862059 -1531.047914 -1539.344838 -1420.266848
30466    gdb_30467             CN=c1[nH]c(co1)C#C       6.61888    0.897790    0.794700   2.5037   82.09 -0.1934 -0.0220  0.1714  1384.1769  0.110949 -416.792073 -416.783037 -416.782093 -416.826590  31.962 -1554.654803 -1562.316687 -1570.613611 -1453.185342
30467    gdb_30468          CN=c1[nH]cc([nH]1)C#N       6.39638    0.893620    0.787970   4.1528   80.99 -0.1959 -0.0326  0.1633  1377.0226  0.113127 -413.024426 -413.015527 -413.014582 -413.058395  31.222 -1539.583291 -1547.330517 -1555.626814 -1437.409766
30468    gdb_30469             CN=c1[nH]cc(o1)C#C       3.80816    1.085260    0.849040   2.7910   83.45 -0.1918 -0.0188  0.1730  1301.5914  0.111056 -416.793835 -416.784864 -416.783920 -416.828680  31.809 -1555.760473 -1563.463146 -1571.760070 -1454.496836
30469    gdb_30470             CN=c1[nH]cc(o1)C#N       3.90274    1.069550    0.843910   4.2691   77.03 -0.2158 -0.0424  0.1734  1282.8146  0.101060 -432.895697 -432.887216 -432.886272 -432.929972  29.479 -1471.075624 -1478.196596 -1485.900524 -1375.831680
30470    gdb_30471                CN=c1occ(o1)C#C       6.51901    0.923240    0.812770   2.9824   78.19 -0.2170 -0.0329  0.1841  1347.9312  0.098922 -436.661626 -436.653137 -436.652193 -436.695454  30.088 -1485.069074 -1492.185654 -1499.889582 -1389.904825
30471    gdb_30472                CN=c1occ(o1)C#N       6.56972    0.920850    0.811700   4.1031   71.68 -0.2429 -0.0587  0.1841  1321.4691  0.088643 -452.760892 -452.752783 -452.751838 -452.794428  27.982 -1398.755212 -1405.221064 -1412.331369 -1309.785103
30472    gdb_30473             CN=c1[nH]cc(o1)C=O       3.25220    1.151180    0.854720   4.7734   78.41 -0.2113 -0.0559  0.1553  1284.3399  0.111867 -453.974738 -453.966052 -453.965108 -454.010682  30.000 -1532.602881 -1540.483767 -1548.780691 -1431.772853
30473    gdb_30474                CN=c1occ(o1)C=O       5.26775    0.957590    0.814370   4.7374   72.37 -0.2373 -0.0730  0.1643  1334.9512  0.099363 -473.839334 -473.831012 -473.830068 -473.873200  28.637 -1459.906591 -1467.127337 -1474.831265 -1364.510163
30474    gdb_30475                CN=C1OC=C2CCN12       3.86572    1.309770    1.009910   3.4849   78.91 -0.1866  0.0243  0.2109  1169.5763  0.136721 -417.983914 -417.975803 -417.974859 -418.017084  29.645 -1674.694137 -1684.713573 -1694.196489 -1559.008460
30475    gdb_30476               CN=C1NC(=N)C=CO1       3.80867    1.206330    0.921360   3.2441   79.89 -0.2302 -0.0331  0.1971  1229.0846  0.125716 -434.100659 -434.092293 -434.091349 -434.134772  30.136 -1599.348504 -1608.318745 -1617.208665 -1490.631942
30476    gdb_30477               CN=C1NC(=N)N=CO1       4.04303    1.207010    0.934870   2.7203   75.35 -0.2422 -0.0457  0.1964  1198.1508  0.114174 -450.163376 -450.155184 -450.154240 -450.197198  28.997 -1490.099814 -1498.290062 -1506.586986 -1387.578021
30477    gdb_30478             CN=c1[nH]c(=O)cco1       3.83421    1.200750    0.919580   3.2230   73.67 -0.2418 -0.0436  0.1982  1209.1196  0.113445 -454.002177 -453.993991 -453.993047 -454.036113  29.115 -1549.821101 -1558.015741 -1566.312665 -1447.731034
30478    gdb_30479             CN=c1[nH]c(=O)nco1       4.04837    1.204080    0.933400   3.8730   69.07 -0.2608 -0.0569  0.2038  1178.7341  0.101891 -470.062162 -470.054156 -470.053212 -470.095771  27.961 -1438.858057 -1446.276468 -1453.980396 -1342.940169
30479    gdb_30480          CN=c1[nH]ccc(=O)[nH]1       3.74194    1.196280    0.911710   5.1788   77.80 -0.2236 -0.0320  0.1916  1228.9586  0.126282 -434.134332 -434.126130 -434.125186 -434.167319  30.286 -1620.478614 -1629.551767 -1638.441687 -1511.055477
30480    gdb_30481             CN=c1[nH]ccc(=O)o1       2.91947    1.423490    0.962600   4.4220   74.78 -0.2305 -0.0458  0.1847  1161.7223  0.113198 -454.006452 -453.998182 -453.997238 -454.040537  29.410 -1552.503702 -1560.645631 -1568.942555 -1450.507134
30481    gdb_30482          CN=c1[nH]cnc(=O)[nH]1       3.94932    1.198900    0.925090   5.8911   72.87 -0.2465 -0.0446  0.2019  1198.5084  0.114717 -450.192388 -450.184306 -450.183362 -450.225653  28.997 -1508.305105 -1516.564379 -1524.861303 -1405.433790
30482    gdb_30483             CN=c1[nH]cnc(=O)o1       3.09042    1.413120    0.975550   4.8860   69.70 -0.2598 -0.0586  0.2011  1133.2099  0.101705 -470.064604 -470.056550 -470.055606 -470.098402  28.088 -1440.390434 -1447.778725 -1455.482653 -1344.591145
30483    gdb_30484                CN=c1occc(=O)o1       3.84436    1.237430    0.941550   4.9103   69.71 -0.2611 -0.0606  0.2006  1175.0918  0.100106 -473.866504 -473.858344 -473.857399 -473.900748  28.328 -1476.956011 -1484.278413 -1491.981714 -1381.796781
30484    gdb_30485                CN=c1ocnc(=O)o1       4.05794    1.240720    0.955800   5.0170   65.02 -0.2850 -0.0749  0.2101  1145.2205  0.088552 -489.925331 -489.917371 -489.916427 -489.959200  27.152 -1365.266311 -1371.825035 -1378.935967 -1276.249140
30485    gdb_30486        C[NH+]=C1[N-]C=CC(N)=N1       3.75615    1.196490    0.913540   2.0534   82.06 -0.2021 -0.0003  0.2018  1253.8398  0.138683 -414.265938 -414.257347 -414.256403 -414.299400  31.789 -1690.791625 -1700.509229 -1709.992145 -1574.928991
30486    gdb_30487               CN=C1NC=NC(C)=C1       3.88519    1.129570    0.884790   2.2774   87.36 -0.2056 -0.0285  0.1772  1316.1985  0.148757 -398.177923 -398.169285 -398.168341 -398.211165  31.987 -1784.165592 -1794.742883 -1804.818795 -1661.787532
30487    gdb_30488               CN=C1NC=NC(C)=N1       2.94590    1.365160    0.943700   2.0918   82.13 -0.2192 -0.0468  0.1724  1228.1089  0.137184 -414.239702 -414.231063 -414.230119 -414.273448  30.958 -1674.328299 -1684.015783 -1693.498699 -1558.643877
30488    gdb_30489               CN=C1NC=NC(O)=C1       4.03786    1.140530    0.894350   3.8386   79.50 -0.2003 -0.0296  0.1707  1249.2380  0.126141 -434.114658 -434.106681 -434.105736 -434.147150  30.110 -1608.133002 -1617.347344 -1626.236637 -1498.399248
30489    gdb_30490               CN=C1NC=NC(O)=N1       3.10799    1.368210    0.955600   3.6946   74.09 -0.2201 -0.0432  0.1769  1168.0376  0.115120 -450.181533 -450.173666 -450.172722 -450.214461  28.660 -1501.493495 -1509.887683 -1518.184607 -1398.410709
30490    gdb_30491                 Cc1ccoc(=NC)c1       3.76866    1.139940    0.884800   3.0897   88.30 -0.2022 -0.0359  0.1663  1320.6738  0.147210 -401.987286 -401.978468 -401.977524 -402.020985  32.275 -1825.414268 -1835.879236 -1845.955148 -1703.683170
30491    gdb_30492               CN=C1OC=CC(C)=N1       3.72853    1.206100    0.921720   4.3360   83.48 -0.2220 -0.0543  0.1676  1263.8064  0.135022 -418.039218 -418.030435 -418.029490 -418.073222  31.505 -1709.397894 -1718.995645 -1728.477933 -1594.235560
30492    gdb_30493               CN=C1OC=CC(N)=C1       3.86133    1.149400    0.891240   4.3159   85.57 -0.1874 -0.0228  0.1646  1279.4095  0.136494 -418.040585 -418.031987 -418.031043 -418.073888  32.224 -1710.255699 -1719.969539 -1729.452455 -1594.653481
30493    gdb_30494               CN=C1OC=CC(N)=N1       3.81757    1.222760    0.931770   5.2586   80.42 -0.2080 -0.0346  0.1734  1219.7977  0.124616 -434.103187 -434.094636 -434.093692 -434.136588  31.418 -1600.934846 -1609.788998 -1618.678918 -1491.771498
30494    gdb_30495               CN=C1OC=CC(O)=C1       3.87524    1.149110    0.891200   4.4743   80.28 -0.1983 -0.0330  0.1653  1256.4972  0.123884 -437.915278 -437.906858 -437.905914 -437.948577  31.031 -1643.895367 -1652.832351 -1661.722271 -1535.028204
30495    gdb_30496               CN=C1OC=CC(O)=N1       3.83657    1.223470    0.933030   3.2628   74.85 -0.2233 -0.0476  0.1757  1196.2677  0.112866 -453.983424 -453.975382 -453.974438 -454.016665  29.275 -1538.053424 -1546.338426 -1554.635350 -1435.527239
30496    gdb_30497               CN=C1OC=NC(C)=C1       4.00035    1.141600    0.898010   1.1273   83.39 -0.2234 -0.0460  0.1774  1288.6063  0.135591 -418.047949 -418.039218 -418.038274 -418.081928  31.214 -1714.876675 -1724.507056 -1733.989972 -1599.698654
30497    gdb_30498               CN=C1OC=NC(C)=N1       3.95715    1.206630    0.935370   2.6469   78.24 -0.2457 -0.0641  0.1816  1232.7491  0.123457 -434.102258 -434.093557 -434.092613 -434.136586  30.435 -1600.351890 -1609.111916 -1618.001836 -1491.770243
30498    gdb_30499               CN=C1OC=NC(N)=C1       4.11724    1.152920    0.906180   2.6600   81.13 -0.1997 -0.0326  0.1672  1245.7510  0.124984 -434.105801 -434.097298 -434.096353 -434.139317  31.153 -1602.575155 -1611.459427 -1620.348720 -1493.483970
30499    gdb_30500               CN=C1OC=NC(N)=N1       4.06450    1.224990    0.946840   3.4512   75.44 -0.2230 -0.0426  0.1805  1187.4527  0.112793 -450.170504 -450.161679 -450.160735 -450.205476  30.500 -1494.572698 -1502.365733 -1510.662657 -1392.772541
30500    gdb_30501               CN=C1OC=NC(O)=C1       4.14649    1.153180    0.907350   2.6708   75.67 -0.2156 -0.0452  0.1704  1222.2441  0.112790 -453.984100 -453.975906 -453.974962 -454.018144  29.446 -1538.477620 -1546.667240 -1554.964164 -1436.455325
30501    gdb_30502               CN=C1OC=NC(O)=N1       4.11606    1.219910    0.946560   4.2889   70.13 -0.2434 -0.0604  0.1830  1167.8384  0.101186 -470.042596 -470.034572 -470.033628 -470.076467  28.334 -1426.580216 -1433.987332 -1441.691260 -1330.826735
30502    gdb_30503               CN=c1[nH]ccn1C=O       2.74434    1.400750    0.932850   4.8911   77.27 -0.1963 -0.0223  0.1740  1202.7957  0.124185 -434.110688 -434.101781 -434.100837 -434.144924  31.086 -1605.641791 -1614.272550 -1623.162470 -1497.002413
30503    gdb_30504                CN=c1n(cco1)C=O       2.79194    1.394890    0.935550   2.9158   73.35 -0.2171 -0.0297  0.1874  1187.6434  0.112187 -453.982958 -453.974517 -453.973573 -454.017682  29.312 -1537.761005 -1545.795630 -1554.092554 -1436.165416
30504    gdb_30505                 CN=C1NC=CN=C1O       3.08814    1.505720    1.018590   1.7207   80.70 -0.1877 -0.0333  0.1543  1120.0898  0.125964 -434.101349 -434.093236 -434.092292 -434.134236  30.363 -1599.781485 -1608.910486 -1617.800406 -1490.295597
30505    gdb_30506                Cc1cnc[nH]c1=NC       2.48195    1.604090    0.986280   2.2470   85.81 -0.2068 -0.0293  0.1775  1187.9282  0.149211 -398.176500 -398.167988 -398.167043 -398.209460  31.748 -1783.272646 -1793.929004 -1804.004289 -1660.717629
30506    gdb_30507              CN=c1c(cnc[nH]1)O       2.57095    1.606570    0.994930   1.7966   79.33 -0.1991 -0.0229  0.1762  1139.8739  0.125871 -434.097052 -434.089014 -434.088070 -434.129504  30.355 -1597.085079 -1606.261143 -1615.151063 -1487.326224
30507    gdb_30508                 CN=C1OC=CC=C1C       2.41967    1.653510    0.994270   2.3529   87.00 -0.2024 -0.0368  0.1656  1186.9158  0.147429 -401.987624 -401.978884 -401.977939 -402.021168  32.141 -1825.626366 -1836.140280 -1846.215564 -1703.798004
30508    gdb_30509                 CN=C1OC=CC=C1N       2.53120    1.654380    1.007570   1.8156   85.15 -0.1822 -0.0228  0.1594  1149.9796  0.136853 -418.041711 -418.033279 -418.032335 -418.074712  31.910 -1710.962274 -1720.780280 -1730.263196 -1595.170549
30509    gdb_30510                 CN=C1OC=CC=C1O       2.50929    1.654140    1.003150   3.2920   80.23 -0.1952 -0.0306  0.1646  1138.5626  0.124135 -437.908814 -437.900535 -437.899590 -437.941930  30.730 -1639.839149 -1648.864611 -1657.753904 -1530.857151
30510    gdb_30511                 CN=C1OC=CN=C1C       2.50393    1.658670    1.010140   1.7531   82.61 -0.2203 -0.0562  0.1641  1156.0501  0.135417 -418.034095 -418.025424 -418.024480 -418.067823  31.290 -1706.183166 -1715.851197 -1725.334113 -1590.847639
30511    gdb_30512                 CN=C1OC=CN=C1N       2.64365    1.655310    1.024570   0.4701   79.77 -0.1987 -0.0346  0.1641  1118.4779  0.124869 -434.098948 -434.090368 -434.089424 -434.132452  31.242 -1598.274836 -1607.110790 -1616.000710 -1489.176121
30512    gdb_30513                 CN=C1OC=CN=C1O       2.62681    1.654800    1.021670   2.0450   75.31 -0.2153 -0.0480  0.1674  1106.4301  0.112886 -453.969375 -453.961328 -453.960384 -454.002645  29.268 -1529.237550 -1537.519414 -1545.816338 -1426.729563
30513    gdb_30514                   Cc1cncoc1=NC       2.47192    1.649510    1.001540   0.3727   81.65 -0.2249 -0.0474  0.1775  1162.1000  0.135948 -418.046012 -418.037339 -418.036395 -418.079889  31.045 -1713.661191 -1723.327967 -1732.810883 -1598.419163
30514    gdb_30515                 CN=c1c(cnco1)N       2.58865    1.651680    1.015520   1.1057   80.14 -0.1996 -0.0334  0.1663  1124.6215  0.125229 -434.098855 -434.090482 -434.089538 -434.132158  30.869 -1598.216477 -1607.182326 -1616.072246 -1488.991633
30515    gdb_30516                 CN=C1OC=NC=C1O       2.56793    1.649980    1.010840   1.1432   75.19 -0.2162 -0.0418  0.1744  1113.4904  0.112560 -453.966334 -453.958109 -453.957164 -453.999984  29.619 -1527.329296 -1535.499463 -1543.795759 -1425.059761
30516    gdb_30517          CN=c1c(=O)[nH]cc[nH]1       2.63782    1.584430    0.996070   5.7777   78.91 -0.1974 -0.0214  0.1760  1141.2602  0.125732 -434.111663 -434.103455 -434.102511 -434.144436  30.778 -1606.253613 -1615.323000 -1624.212920 -1496.696189
30517    gdb_30518                 CN=C1NC=COC1=N       3.10416    1.497060    1.016270   3.0101   79.44 -0.1972 -0.0324  0.1648  1123.4505  0.124942 -434.078105 -434.069729 -434.068785 -434.111952  30.812 -1585.195666 -1594.159632 -1603.049552 -1476.312186
30518    gdb_30519             CN=c1c(=O)occ[nH]1       3.15446    1.511410    1.028290   3.8715   74.81 -0.2082 -0.0478  0.1604  1098.3068  0.112731 -453.979684 -453.971457 -453.970512 -454.013161  29.865 -1535.706541 -1543.875453 -1552.171749 -1433.328447
30519    gdb_30520                 CN=C1OC=CNC1=N       2.63008    1.624850    1.010660   4.8293   79.05 -0.2062 -0.0259  0.1803  1132.4119  0.124503 -434.074133 -434.065548 -434.064604 -434.108421  30.969 -1582.703200 -1591.536016 -1600.425936 -1474.096452
30520    gdb_30521             CN=c1c(=O)[nH]cco1       2.64450    1.624880    1.012790   4.8747   73.77 -0.2193 -0.0388  0.1805  1113.7772  0.112705 -453.980408 -453.972103 -453.971159 -454.014460  29.678 -1536.160857 -1544.280824 -1552.577748 -1434.143582
30521    gdb_30522                 CN=C1OC=COC1=N       2.71724    1.613600    1.018830   3.8027   73.93 -0.2319 -0.0433  0.1886  1110.8178  0.111943 -453.944996 -453.936652 -453.935708 -453.979533  29.467 -1513.939509 -1522.035002 -1530.331926 -1412.226575
30522    gdb_30523                CN=c1c(=O)occo1       2.73385    1.608660    1.019420   4.5690   69.13 -0.2419 -0.0577  0.1841  1095.2718  0.099831 -473.845814 -473.837622 -473.836677 -473.880519  28.507 -1463.972849 -1471.275172 -1478.978472 -1369.102901
30523    gdb_30524                 Cc1c(ocn1)N=CN       3.39047    1.103360    0.837060   4.4417   83.82 -0.1926 -0.0142  0.1784  1325.6529  0.124851 -434.116831 -434.108186 -434.107242 -434.150384  31.262 -1609.496579 -1618.291745 -1627.181665 -1500.428612
30524    gdb_30525               c1nc(c(o1)N=CN)N       3.52389    1.095590    0.837000   3.8832   82.26 -0.1710 -0.0094  0.1616  1300.8574  0.114268 -450.164022 -450.155709 -450.154765 -450.196980  30.895 -1490.505185 -1498.619504 -1506.916428 -1387.441224
30525    gdb_30526        NC=[NH+]C1=C([O-])C=CN1       3.49719    1.076420    0.825450   6.5706   96.49 -0.1461 -0.0301  0.1159  1328.2792  0.125265 -434.059526 -434.051007 -434.050063 -434.092979  31.713 -1573.537176 -1582.411408 -1591.301328 -1464.406458
30526    gdb_30527        NC=[NH+]C1=C([O-])C=CO1       3.48655    1.090040    0.831400   6.2348   92.35 -0.1532 -0.0363  0.1168  1306.7743  0.112977 -453.934267 -453.925916 -453.924972 -453.967677  30.595 -1507.206965 -1515.298066 -1523.594990 -1404.786828
30527    gdb_30528               c1nc(c(o1)N=CN)O       3.60227    1.087680    0.835820   3.0299   77.61 -0.1815 -0.0136  0.1679  1285.1975  0.101746 -470.040160 -470.032078 -470.031134 -470.072985  29.775 -1425.051604 -1432.422324 -1440.126252 -1328.641748
30528    gdb_30529        NC=[NH+]C1=C([O-])OC=C1       3.69462    1.040330    0.812610   7.7687   90.89 -0.1508 -0.0351  0.1157  1326.4251  0.113161 -453.957598 -453.949355 -453.948411 -453.990653  30.637 -1521.847377 -1530.006249 -1538.303173 -1419.204475
30529    gdb_30530        NC=[NH+]C1=C([O-])OC=N1       3.70580    1.060750    0.825210   7.6939   85.89 -0.1599 -0.0401  0.1198  1293.6955  0.102126 -470.025774 -470.017743 -470.016799 -470.058705  29.360 -1416.024259 -1423.426983 -1431.130911 -1319.680920
30530    gdb_30531                 Cc1cc(oc1)N=CN       6.95295    0.800230    0.721080   2.3189   89.32 -0.1799 -0.0049  0.1751  1546.6192  0.136080 -418.053410 -418.044537 -418.043593 -418.087122  32.572 -1718.303502 -1727.844776 -1737.327692 -1602.957935
30531    gdb_30532                 Cc1coc(n1)N=CN       6.82857    0.837820    0.749820   4.0949   83.34 -0.1977 -0.0165  0.1812  1480.5554  0.124432 -434.117841 -434.108976 -434.108032 -434.151797  31.561 -1610.130363 -1618.787477 -1627.677397 -1501.315282
30532    gdb_30533                 c1c(coc1N=CN)N       7.04086    0.805500    0.723760   2.4593   85.64 -0.1695 -0.0031  0.1664  1502.9024  0.125251 -434.097217 -434.088526 -434.087582 -434.130545  32.478 -1597.188618 -1605.954918 -1614.844838 -1487.979461
30533    gdb_30534               c1c(nc(o1)N=CN)N       6.90040    0.845410    0.753980   3.4315   80.07 -0.1790 -0.0152  0.1638  1436.1696  0.113735 -450.165160 -450.156536 -450.155591 -450.198681  31.381 -1491.219290 -1499.138454 -1507.434750 -1388.508617
30534    gdb_30535               c1c(nc(o1)N=CN)O       6.97915    0.845150    0.753930   4.4816   75.51 -0.1899 -0.0213  0.1686  1407.7823  0.101326 -470.045309 -470.036901 -470.035956 -470.078824  30.151 -1428.282648 -1435.448800 -1443.152101 -1332.305773
30535    gdb_30536                 Cc1cnc(o1)N=CN       6.47302    0.842500    0.749030   2.3813   83.89 -0.1920 -0.0114  0.1805  1480.4663  0.124668 -434.121863 -434.112940 -434.111996 -434.156119  31.330 -1612.654204 -1621.274923 -1630.164843 -1504.027376
30536    gdb_30537                 Cc1ncc(o1)N=CN       4.61829    0.924320    0.774120   4.5655   84.49 -0.1920 -0.0140  0.1780  1428.2979  0.124718 -434.119975 -434.111298 -434.110354 -434.153629  31.289 -1611.469467 -1620.244553 -1629.134473 -1502.464879
30537    gdb_30538        NC=[NH+]C1=CC=C([O-])O1       4.82389    0.893370    0.756810   6.9444   99.18 -0.1665 -0.0602  0.1063  1422.4272  0.112311 -453.951698 -453.943177 -453.942233 -453.986962  30.644 -1518.145074 -1526.129498 -1534.426422 -1416.888339
30538    gdb_30539               c1c(oc(n1)N)N=CN       4.80112    0.925060    0.776600   4.0669   81.86 -0.1761 -0.0054  0.1707  1392.6545  0.114276 -450.170586 -450.162312 -450.161368 -450.203474  30.898 -1494.624154 -1502.762946 -1511.059870 -1391.516268
30539    gdb_30540        NC=[NH+]C1=CN=C(O)[N-]1       6.59675    0.798660    0.713860   9.4125   92.68 -0.1563 -0.0502  0.1061  1487.6996  0.114413 -450.130112 -450.121797 -450.120852 -450.163475  30.656 -1469.226355 -1477.339419 -1485.635715 -1366.416535
30540    gdb_30541               c1c(oc(n1)N=CN)N       6.56837    0.845920    0.750680   1.3661   81.46 -0.1729 -0.0069  0.1660  1442.3918  0.113872 -450.165919 -450.157274 -450.156330 -450.199645  31.092 -1491.695570 -1499.601555 -1507.898479 -1389.113536
30541    gdb_30542                 c1cnc(cn1)N=CN       5.53029    0.973160    0.827570   4.2401   85.49 -0.2170 -0.0413  0.1757  1314.9706  0.114825 -413.049239 -413.041102 -413.040158 -413.083413  28.614 -1555.153672 -1563.379060 -1571.675984 -1453.108786
30542    gdb_30543                 c1cnc(nc1)N=CN       5.46687    0.999530    0.846270   2.8860   84.31 -0.2214 -0.0285  0.1928  1296.7664  0.115034 -413.054655 -413.046664 -413.045720 -413.088125  28.519 -1558.552261 -1566.869265 -1575.166189 -1456.065609
30543    gdb_30544                 c1cnc(cn1)N=CN       5.53029    0.973160    0.827570   4.2401   85.49 -0.2170 -0.0413  0.1757  1314.9705  0.114825 -413.049239 -413.041102 -413.040158 -413.083413  28.614 -1555.153672 -1563.379060 -1571.675984 -1453.108786
30544    gdb_30545                 c1ncnc(n1)N=CN       5.75110    1.000200    0.852020   4.9715   78.78 -0.2449 -0.0468  0.1981  1266.5602  0.103862 -429.111485 -429.103712 -429.102768 -429.145323  27.232 -1445.609426 -1453.174047 -1460.877975 -1349.731071
30545    gdb_30546        NC=[NH+]C1=C[N-]C(=N)O1       5.06991    0.899230    0.766930   7.5528  102.08 -0.1663 -0.0642  0.1021  1411.3222  0.113313 -450.104325 -450.095963 -450.095019 -450.137869  30.349 -1453.044780 -1461.128351 -1469.425275 -1350.348540
30546    gdb_30547        NC=[NH+]C1=COC(=N)[N-]1       4.85655    0.919180    0.772920  12.3179   96.76 -0.1326 -0.0514  0.0812  1388.5941  0.112569 -450.101956 -450.093352 -450.092408 -450.135292  31.855 -1451.558211 -1459.489925 -1467.786849 -1348.731449
30547    gdb_30548               NC=NC1=COC(=N)O1       6.52764    0.843690    0.759030   6.8945   73.76 -0.1966 -0.0172  0.1794  1413.8939  0.101336 -470.025037 -470.017058 -470.016113 -470.057871  29.417 -1415.561785 -1422.997139 -1430.700440 -1319.157577
30548    gdb_30549        NC=[NH+]C1=COC(=O)[N-]1       4.88169    0.914560    0.770260  13.7973   86.09 -0.1544 -0.0560  0.0984  1368.7978  0.100762 -470.015495 -470.006928 -470.005984 -470.049690  30.563 -1409.574094 -1416.640473 -1424.344401 -1314.023926
30549    gdb_30550              c1c(oc(=O)o1)N=CN       6.62920    0.840760    0.757850   8.1052   68.11 -0.2132 -0.0225  0.1906  1391.0347  0.089482 -489.934535 -489.926754 -489.925809 -489.967260  28.195 -1371.041904 -1377.712952 -1384.823257 -1281.306862
30550    gdb_30551        NC=[NH+]C1=COC([O-])=C1       6.55680    0.795700    0.726880  14.1129   98.54 -0.1330 -0.0621  0.0709  1468.7271  0.111447 -453.928728 -453.920178 -453.919233 -453.961920  32.179 -1503.731192 -1511.697419 -1519.993715 -1401.174259
30551    gdb_30552        NC=[NH+]C1=COC([O-])=N1       6.53972    0.820050    0.740320  14.7151   88.23 -0.1542 -0.0718  0.0825  1428.3767  0.100842 -470.004996 -469.996758 -469.995814 -470.038083  30.327 -1402.985877 -1410.258707 -1417.962635 -1306.740429
30552    gdb_30553          NC=[NH+]C1=COC=C1[O-]       3.38607    1.080600    0.825840   4.6826   75.32 -0.1962 -0.0056  0.1905  1309.7686  0.113348 -453.966627 -453.958398 -453.957454 -453.999701  30.854 -1527.513156 -1535.680813 -1543.977737 -1424.882176
30553    gdb_30554                   CN=CNc1ccco1       3.99484    0.931410    0.881850   1.9028   79.36 -0.2181  0.0162  0.2343  1383.9870  0.136066 -418.027835 -418.019132 -418.018188 -418.062580  31.158 -1702.254959 -1711.902910 -1721.385826 -1587.557609
30554    gdb_30555                   CN=CNc1cnco1       4.14999    0.938990    0.874280   3.2309   75.10 -0.2313  0.0007  0.2321  1358.9850  0.124734 -434.087723 -434.079136 -434.078192 -434.122420  29.948 -1591.231047 -1600.062609 -1608.952529 -1482.880951
30555    gdb_30556                   CN=CNc1ncco1       7.04574    0.753310    0.683420   1.1147   80.75 -0.2104  0.0001  0.2104  1600.6215  0.125117 -434.100874 -434.092478 -434.091534 -434.134642  29.948 -1599.483418 -1608.434834 -1617.324754 -1490.550366
30556    gdb_30557                CN=COc1ccc[nH]1       6.29404    0.764580    0.702410   1.8340   81.37 -0.2006  0.0148  0.2154  1594.7669  0.136140 -418.031849 -418.023215 -418.022271 -418.065957  31.389 -1704.773781 -1714.465030 -1723.947946 -1589.676707
30557    gdb_30558                   CN=COc1ccco1       6.21893    0.798280    0.730200   2.4496   77.47 -0.2167  0.0072  0.2239  1531.9457  0.123544 -437.900142 -437.891739 -437.890794 -437.934367  29.943 -1634.397391 -1643.345042 -1652.234335 -1526.111301
30558    gdb_30559                CN=COc1cnc[nH]1       4.80622    0.986160    0.822440   4.7013   76.87 -0.2075 -0.0049  0.2026  1352.7772  0.125576 -434.095140 -434.087070 -434.086126 -434.128364  29.333 -1595.885281 -1605.041265 -1613.931185 -1486.610864
30559    gdb_30560                   CN=COc1cnco1       6.50094    0.789220    0.729060   2.5716   72.88 -0.2386 -0.0057  0.2329  1512.6032  0.112193 -453.957821 -453.949582 -453.948638 -453.992116  28.638 -1521.987311 -1530.148694 -1538.445618 -1420.122520
30560    gdb_30561                CN=COc1[nH]ccn1       6.82944    0.786640    0.708480   1.8213   77.17 -0.2140  0.0103  0.2243  1553.5923  0.124917 -434.098404 -434.089937 -434.088993 -434.132667  30.059 -1597.933471 -1606.840333 -1615.730253 -1489.311035
30561    gdb_30562                   CN=COc1ncco1       7.04933    0.793580    0.716440   1.7729   73.19 -0.2340 -0.0052  0.2288  1524.2801  0.112415 -453.965949 -453.957738 -453.956793 -454.000124  28.610 -1527.087705 -1535.266657 -1543.562953 -1425.147613
30562    gdb_30563                CN=CNc1c[nH]cn1       4.87256    0.918930    0.776830   1.2849   81.58 -0.1877  0.0278  0.2155  1436.8273  0.138045 -414.229668 -414.221238 -414.220294 -414.263038  31.070 -1668.031874 -1677.850507 -1687.333423 -1552.111509
30563    gdb_30564                   CN=CNc1ccoc1       4.69972    0.913430    0.768420   2.8901   80.97 -0.1952  0.0176  0.2128  1449.8575  0.136626 -418.030223 -418.021732 -418.020788 -418.063707  31.230 -1703.753451 -1713.534434 -1723.017350 -1588.264812
30564    gdb_30565                   CN=CNc1cocn1       4.86758    0.928700    0.783680   1.3941   76.64 -0.2061  0.0045  0.2106  1408.0821  0.125475 -434.097773 -434.089564 -434.088620 -434.131038  29.756 -1597.537513 -1606.606273 -1615.496193 -1488.288823
30565    gdb_30566                CN=COc1cc[nH]c1       6.13276    0.761130    0.698400   4.3875   80.75 -0.2088  0.0257  0.2345  1598.9611  0.136186 -418.029262 -418.020638 -418.019694 -418.063370  31.410 -1703.150415 -1712.847939 -1722.330855 -1588.053342
30566    gdb_30567                CN=COc1c[nH]cn1       6.74507    0.779750    0.701980   4.4493   77.85 -0.2101  0.0182  0.2283  1560.8597  0.124954 -434.095227 -434.086753 -434.085808 -434.130463  29.996 -1595.939875 -1604.842345 -1613.731637 -1487.928005
30567    gdb_30568                   CN=COc1ccoc1       6.33672    0.760780    0.694390   1.9946   76.43 -0.2257  0.0048  0.2305  1581.4352  0.123710 -437.894947 -437.886621 -437.885677 -437.928839  29.885 -1631.137482 -1640.133451 -1649.023371 -1522.642431
30568    gdb_30569                   CN=COc1cocn1       6.93271    0.774580    0.699750   2.0708   73.47 -0.2297 -0.0099  0.2198  1544.0868  0.112353 -453.961194 -453.952920 -453.951976 -453.996718  28.664 -1524.103899 -1532.243319 -1540.540243 -1423.010317
30569    gdb_30570                CCC#Cc1ccc[nH]1       6.40590    0.663120    0.605420   1.7207   96.27 -0.1903  0.0096  0.1999  1839.9516  0.148797 -364.836374 -364.827415 -364.826470 -364.871620  32.523 -1867.391483 -1877.768599 -1887.843884 -1746.887165
30570    gdb_30571                   CCC#Cc1ccco1       6.56331    0.669280    0.611950   0.7373   92.45 -0.2049 -0.0107  0.1942  1808.6260  0.136100 -384.702487 -384.693779 -384.692835 -384.737599  31.146 -1795.647124 -1805.293192 -1814.776108 -1681.796284
30571    gdb_30572                CCC#Cc1cnc[nH]1       6.62910    0.660740    0.605350   3.7260   90.91 -0.2075 -0.0021  0.2054  1814.6499  0.137490 -380.894799 -380.886050 -380.885106 -380.930000  31.124 -1755.449525 -1765.069238 -1774.552154 -1641.294343
30572    gdb_30573                   CCC#Cc1cnco1       6.80850    0.666350    0.611540   2.4608   87.26 -0.2232 -0.0240  0.1992  1784.4230  0.124834 -400.762398 -400.753877 -400.752933 -400.797460  29.835 -1684.637644 -1693.511877 -1702.401797 -1577.132802
30573    gdb_30574                CCC#Cc1[nH]ccn1       6.57457    0.676070    0.617710   3.5152   91.33 -0.2082 -0.0050  0.2033  1793.1812  0.137353 -380.893101 -380.884379 -380.883435 -380.928118  31.171 -1754.384015 -1764.020670 -1773.503586 -1640.113371
30574    gdb_30575                   CCC#Cc1ncco1       6.73286    0.682500    0.624470   1.4217   87.37 -0.2262 -0.0272  0.1990  1762.0146  0.124674 -400.760173 -400.751667 -400.750723 -400.795072  29.897 -1683.241437 -1692.125082 -1701.015002 -1575.634311
30575    gdb_30576              c1cc([nH]c1)C#CCO       6.69717    0.639160    0.607490   2.0677   90.29 -0.1980 -0.0039  0.1941  1789.4825  0.125107 -400.751525 -400.742798 -400.741854 -400.786272  31.225 -1677.814739 -1686.559704 -1695.449624 -1570.112232
30576    gdb_30577                 c1cc(oc1)C#CCO       6.87153    0.644790    0.614500   1.3715   86.08 -0.2132 -0.0223  0.1909  1758.1931  0.112354 -420.616942 -420.608438 -420.607494 -420.651666  29.880 -1605.633634 -1613.629981 -1621.926905 -1504.654258
30577    gdb_30578              c1c([nH]cn1)C#CCO       6.99859    0.635920    0.606680   3.9188   84.50 -0.2157 -0.0151  0.2006  1765.1104  0.113768 -416.809503 -416.800968 -416.800024 -416.844286  29.842 -1565.592284 -1573.568551 -1581.865475 -1464.289741
30578    gdb_30579                 c1c(ocn1)C#CCO       7.17517    0.641460    0.613920   2.8774   80.50 -0.2324 -0.0352  0.1972  1733.9903  0.101069 -436.676376 -436.668047 -436.667103 -436.711073  28.578 -1494.324832 -1501.541813 -1509.245741 -1399.705888
30579    gdb_30580              c1cnc([nH]1)C#CCO       6.86743    0.654730    0.617780   3.3906   84.68 -0.2150 -0.0169  0.1982  1741.1155  0.113607 -416.807332 -416.798792 -416.797848 -416.842280  29.892 -1564.229962 -1572.203092 -1580.500016 -1463.030958
30580    gdb_30581                 c1coc(n1)C#CCO       7.04521    0.658330    0.626950   1.8611   80.48 -0.2344 -0.0386  0.1958  1710.5639  0.100867 -436.673385 -436.665028 -436.664084 -436.708399  28.656 -1492.447953 -1499.647364 -1507.351292 -1398.027929
30581    gdb_30582                CCC#Cc1cc[nH]c1       6.35759    0.653020    0.596560   2.0812   93.31 -0.1945  0.0245  0.2190  1858.8725  0.148754 -364.834106 -364.825130 -364.824186 -364.869345  32.662 -1865.968293 -1876.334741 -1886.410653 -1745.459582
30582    gdb_30583                CCC#Cc1c[nH]cn1       6.55656    0.663430    0.606990   3.4902   89.06 -0.2054  0.0138  0.2191  1814.7629  0.137285 -380.891836 -380.883084 -380.882139 -380.927043  31.279 -1753.590216 -1763.208046 -1772.690335 -1639.438799
30583    gdb_30584                   CCC#Cc1ccoc1       6.49477    0.650200    0.595380   0.7789   88.20 -0.2130  0.0009  0.2139  1840.1247  0.136198 -384.700307 -384.691594 -384.690650 -384.735336  31.231 -1794.279154 -1803.922085 -1813.405001 -1680.376231
30584    gdb_30585                   CCC#Cc1cocn1       6.70248    0.660010    0.605340   1.5911   84.07 -0.2248 -0.0114  0.2134  1797.3003  0.124733 -400.759608 -400.751081 -400.750137 -400.794622  29.960 -1682.886894 -1691.757361 -1700.647281 -1575.351932
30585    gdb_30586                c1c[nH]cc1C#CCO       6.74870    0.625960    0.596650   2.2408   86.94 -0.2025  0.0110  0.2135  1813.2734  0.125060 -400.749243 -400.740468 -400.739524 -400.784276  31.365 -1676.382763 -1685.097608 -1693.987528 -1568.859724
30586    gdb_30587              c1c(nc[nH]1)C#CCO       6.95669    0.638420    0.606360   3.2170   82.41 -0.2134  0.0017  0.2151  1767.7699  0.113580 -416.806524 -416.797966 -416.797022 -416.841471  29.994 -1563.722935 -1571.684769 -1579.981693 -1462.523304
30587    gdb_30588                   c1cocc1C#CCO       6.90652    0.623410    0.595740   1.5570   81.47 -0.2212 -0.0099  0.2113  1793.3990  0.112446 -420.614777 -420.606228 -420.605284 -420.649951  29.969 -1604.275077 -1612.243186 -1620.540110 -1503.578080
30588    gdb_30589                 c1c(nco1)C#CCO       7.16989    0.646540    0.595270   0.9023   76.77 -0.2278 -0.0144  0.2134  1748.5314  0.100963 -436.673461 -436.665067 -436.664122 -436.709164  28.714 -1492.495644 -1499.671836 -1507.375137 -1398.507973
30589    gdb_30590              CCC(=O)c1ccc[nH]1       4.51494    0.989950    0.820080   1.8135   83.50 -0.2225 -0.0347  0.1878  1389.9911  0.148605 -402.022885 -402.014227 -402.013283 -402.057195  31.648 -1847.752961 -1858.318330 -1868.394242 -1726.405271
30590    gdb_30591                 CCC(=O)c1ccco1       4.37513    1.025860    0.839520   2.9896   79.13 -0.2397 -0.0485  0.1912  1349.3331  0.135545 -421.884208 -421.875665 -421.874721 -421.918387  30.668 -1773.002834 -1782.751814 -1792.234730 -1658.310504
30591    gdb_30592              CCC(=O)c1cnc[nH]1       4.61735    0.986690    0.821140   0.4301   77.87 -0.2439 -0.0467  0.1972  1367.0222  0.137234 -418.079423 -418.070929 -418.069984 -418.113696  30.346 -1734.626894 -1744.405994 -1753.888283 -1619.633359
30592    gdb_30593                 CCC(=O)c1cnco1       4.51461    1.017290    0.838720   2.7886   73.80 -0.2595 -0.0615  0.1980  1329.0126  0.124168 -437.941785 -437.933402 -437.932458 -437.975882  29.433 -1660.528749 -1669.488950 -1678.378870 -1552.162337
30593    gdb_30594              CCC(=O)c1[nH]ccn1       4.55604    1.019890    0.841880   2.0778   78.88 -0.2390 -0.0482  0.1908  1346.2691  0.137015 -418.080529 -418.072040 -418.071096 -418.114733  30.469 -1735.320919 -1745.103157 -1754.586073 -1620.284086
30594    gdb_30595                 CCC(=O)c1ncco1       4.60118    1.029350    0.849880   2.4534   74.28 -0.2591 -0.0643  0.1948  1323.2524  0.124013 -437.939781 -437.931389 -437.930444 -437.973973  29.520 -1659.271220 -1668.225774 -1677.115066 -1550.964422
30595    gdb_30596                 CNC(=N)c1cnco1       4.43453    1.066090    0.864510   2.5743   75.06 -0.2261 -0.0346  0.1915  1288.2631  0.125657 -434.101981 -434.093375 -434.092431 -434.136432  30.168 -1600.178070 -1608.997709 -1617.887629 -1491.673607
30596    gdb_30597                 CNC(=N)c1ncco1       4.50604    1.082060    0.877470   2.5573   75.18 -0.2231 -0.0354  0.1877  1279.3044  0.125703 -434.105913 -434.097309 -434.096365 -434.140233  30.133 -1602.645436 -1611.466330 -1620.356250 -1494.058768
30597    gdb_30598              CNC(=O)c1ccc[nH]1       4.38696    1.035280    0.854020   4.4891   80.04 -0.2172 -0.0118  0.2054  1328.6968  0.137871 -418.077500 -418.068875 -418.067931 -418.111450  31.229 -1733.420194 -1743.117091 -1752.600007 -1618.223974
30598    gdb_30599                 CNC(=O)c1ccco1       4.36265    1.071690    0.865050   3.3588   76.11 -0.2343 -0.0264  0.2079  1295.0187  0.125198 -437.949539 -437.941104 -437.940160 -437.983412  30.010 -1665.394453 -1674.322024 -1683.211944 -1556.887480
30599    gdb_30600              CNC(=O)c1cnc[nH]1       4.53073    1.026660    0.853680   5.5655   74.83 -0.2366 -0.0226  0.2140  1307.8288  0.126474 -434.134261 -434.125797 -434.124852 -434.168237  29.932 -1620.434061 -1629.342806 -1638.232099 -1511.631530
30600    gdb_30601                 CNC(=O)c1cnco1       4.50643    1.062280    0.864340   3.9450   71.16 -0.2568 -0.0397  0.2171  1274.6051  0.113832 -454.007439 -453.999161 -453.998216 -454.041304  28.765 -1553.123053 -1561.259962 -1569.556259 -1450.988433
30601    gdb_30602              CNC(=O)c1[nH]ccn1       4.50954    1.071130    0.870300   1.0758   75.76 -0.2329 -0.0204  0.2126  1287.3504  0.126880 -434.148908 -434.140606 -434.139661 -434.182495  29.614 -1629.625185 -1638.635587 -1647.524879 -1520.578554
30602    gdb_30603                 CNC(=O)c1ncco1       4.55408    1.081460    0.878780   2.7836   71.34 -0.2517 -0.0411  0.2106  1264.6379  0.113830 -454.007324 -453.999091 -453.998147 -454.041118  28.681 -1553.050890 -1561.216037 -1569.512961 -1450.871717
30603    gdb_30604              COC(=O)c1ccc[nH]1       4.46610    1.078610    0.873560   3.3049   76.64 -0.2223 -0.0212  0.2012  1280.9115  0.125618 -437.961591 -437.953316 -437.952372 -437.995032  29.778 -1672.957192 -1681.985164 -1690.875084 -1564.179134
30604    gdb_30605                 COC(=O)c1ccco1       4.56426    1.089310    0.884320   1.7926   72.35 -0.2399 -0.0376  0.2023  1256.9522  0.112845 -457.823193 -457.815113 -457.814169 -457.856603  28.516 -1598.382140 -1606.643923 -1614.940847 -1496.322193
30605    gdb_30606              COC(=O)c1cnc[nH]1       4.61182    1.070390    0.873530   4.4446   71.27 -0.2430 -0.0332  0.2098  1259.4713  0.114262 -454.017893 -454.009803 -454.008859 -454.051284  28.443 -1559.683032 -1567.937913 -1576.234837 -1457.250973
30606    gdb_30607                 COC(=O)c1cnco1       4.70906    1.081220    0.884220   2.3362   67.15 -0.2635 -0.0509  0.2127  1235.8121  0.101495 -473.881035 -473.873110 -473.872166 -473.914431  27.272 -1486.074344 -1493.544211 -1501.248139 -1390.382986
30607    gdb_30608              COC(=O)c1[nH]ccn1       4.76946    1.078770    0.884680   1.7791   72.12 -0.2384 -0.0351  0.2033  1255.4018  0.114189 -454.017042 -454.008991 -454.008047 -454.050381  28.382 -1559.149022 -1567.428376 -1575.725300 -1456.684332
30608    gdb_30609                 COC(=O)c1ncco1       4.80496    1.093220    0.895620   1.1735   67.57 -0.2608 -0.0537  0.2071  1230.4071  0.101222 -473.876736 -473.868777 -473.867833 -473.910256  27.390 -1483.376683 -1490.825215 -1498.529143 -1387.763136
30609    gdb_30610            c1cc([nH]c1)C(=O)CO       4.56812    0.992240    0.819350   2.9151   76.22 -0.2241 -0.0363  0.1878  1329.9797  0.124964 -437.935817 -437.927397 -437.926452 -437.969618  30.402 -1656.783775 -1665.720758 -1674.610050 -1548.231620
30610    gdb_30611               c1cc(oc1)C(=O)CO       4.41636    1.031840    0.840780   4.2296   71.95 -0.2416 -0.0504  0.1912  1287.9981  0.111993 -457.797246 -457.788996 -457.788052 -457.830846  29.388 -1582.100164 -1590.255271 -1598.552195 -1480.159444
30611    gdb_30612            c1c([nH]cn1)C(=O)CO       4.67415    0.989060    0.820510   0.9591   70.74 -0.2452 -0.0485  0.1968  1306.8015  0.113565 -453.992233 -453.983969 -453.983025 -454.026040  29.103 -1543.581151 -1551.726846 -1560.023770 -1441.410136
30612    gdb_30613               c1c(ocn1)C(=O)CO       4.55966    1.023070    0.839940   4.1126   66.81 -0.2611 -0.0635  0.1976  1267.4912  0.100574 -473.854628 -473.846531 -473.845587 -473.888191  28.163 -1469.503714 -1476.865649 -1484.569577 -1373.917150
30613    gdb_30614            c1cnc([nH]1)C(=O)CO       4.59763    1.025180    0.842630   2.3677   71.71 -0.2407 -0.0500  0.1908  1284.7938  0.113481 -453.994223 -453.986017 -453.985073 -454.027736  29.199 -1544.829894 -1553.011984 -1561.308908 -1442.474391
30614    gdb_30615               c1coc(n1)C(=O)CO       4.64608    1.035140    0.850980   3.6398   67.26 -0.2608 -0.0666  0.1942  1261.6194  0.100459 -473.853117 -473.845004 -473.844060 -473.886713  28.250 -1468.555548 -1475.907443 -1483.611371 -1372.989692
30615    gdb_30616              CCC(=O)c1cc[nH]c1       4.42904    0.971840    0.804830   5.0096   81.03 -0.2237 -0.0201  0.2036  1407.3956  0.148367 -402.015621 -402.006855 -402.005911 -402.049954  32.026 -1843.194736 -1853.692334 -1863.768246 -1721.861478
30616    gdb_30617              CCC(=O)c1c[nH]cn1       4.49189    1.001660    0.827260   4.5593   76.88 -0.2353 -0.0275  0.2078  1361.2180  0.136858 -418.076432 -418.067883 -418.066939 -418.110588  30.697 -1732.750014 -1742.494602 -1751.977518 -1617.683061
30617    gdb_30618                 CCC(=O)c1ccoc1       4.48625    0.967890    0.803980   2.3450   75.96 -0.2424 -0.0393  0.2031  1390.3017  0.135675 -421.880335 -421.871772 -421.870828 -421.914628  30.715 -1770.572492 -1780.308921 -1789.791837 -1655.951698
30618    gdb_30619                 CCC(=O)c1cocn1       4.56362    0.994620    0.824830   2.2137   71.91 -0.2510 -0.0471  0.2038  1345.9519  0.124127 -437.941527 -437.933152 -437.932207 -437.975598  29.524 -1660.366851 -1669.332072 -1678.221365 -1551.984124
30619    gdb_30620                 CNC(=N)c1cocn1       4.43313    1.048250    0.852270   2.5955   73.57 -0.2150 -0.0213  0.1937  1300.6790  0.125571 -434.103482 -434.094782 -434.093837 -434.139053  30.212 -1601.119961 -1609.880615 -1618.769907 -1493.318308
30620    gdb_30621              CNC(=O)c1cc[nH]c1       4.45885    1.003410    0.830020   5.2017   78.11 -0.2182  0.0047  0.2230  1354.6523  0.137619 -418.078206 -418.069392 -418.068448 -418.112801  31.562 -1733.863215 -1743.441513 -1752.924429 -1619.071739
30621    gdb_30622              CNC(=O)c1c[nH]cn1       4.43864    1.053740    0.856180   4.1484   74.41 -0.2346  0.0005  0.2351  1300.4969  0.126758 -434.144927 -434.136585 -434.135641 -434.178574  29.803 -1627.127072 -1636.112373 -1645.002293 -1518.118091
30622    gdb_30623                 CNC(=O)c1ccoc1       4.51610    0.998820    0.829500   3.0238   73.19 -0.2366 -0.0160  0.2206  1337.5246  0.125042 -437.943547 -437.934982 -437.934038 -437.977963  30.175 -1661.634419 -1670.480414 -1679.370334 -1553.468183
30623    gdb_30624                 CNC(=O)c1cocn1       4.51389    1.045970    0.853770   2.6102   69.71 -0.2485 -0.0233  0.2252  1285.1388  0.114054 -454.010288 -454.002117 -454.001172 -454.043923  28.618 -1554.910826 -1563.114879 -1571.411175 -1452.631879
30624    gdb_30625              COC(=O)c1cc[nH]c1       4.56369    1.038720    0.850650   4.0163   74.32 -0.2219 -0.0057  0.2162  1306.7719  0.125616 -437.959231 -437.950930 -437.949986 -437.992736  29.887 -1671.476271 -1680.487927 -1689.377847 -1562.738373
30625    gdb_30626              COC(=O)c1c[nH]cn1       4.70610    1.059640    0.869620   3.5474   70.22 -0.2402 -0.0143  0.2259  1269.4931  0.114113 -454.014868 -454.006784 -454.005839 -454.048282  28.543 -1557.784817 -1566.043463 -1574.339760 -1455.367191
30626    gdb_30627                 COC(=O)c1ccoc1       4.62029    1.035180    0.850220   1.4754   69.36 -0.2409 -0.0263  0.2146  1289.3419  0.112924 -457.823417 -457.815314 -457.814369 -457.856907  28.588 -1598.522702 -1606.770052 -1615.066349 -1496.512956
30627    gdb_30628                 COC(=O)c1cocn1       4.77636    1.053590    0.867900   0.9579   65.37 -0.2629 -0.0358  0.2271  1253.1973  0.101424 -473.880292 -473.872375 -473.871431 -473.913708  27.353 -1485.608105 -1493.082992 -1500.786920 -1389.929297
30628    gdb_30629              c1c[nH]cc1C(=O)CO       4.47997    0.974010    0.804090   6.2330   73.83 -0.2254 -0.0218  0.2035  1347.1263  0.124765 -437.928476 -437.919965 -437.919020 -437.962378  30.762 -1652.177231 -1661.057111 -1669.946404 -1543.688455
30629    gdb_30630            c1c(nc[nH]1)C(=O)CO       4.52792    1.007550    0.828360   5.1796   69.78 -0.2363 -0.0289  0.2074  1298.8724  0.113405 -453.990397 -453.982167 -453.981223 -454.023903  29.389 -1542.429045 -1550.596074 -1558.892998 -1440.069149
30630    gdb_30631                 c1cocc1C(=O)CO       4.54025    0.970170    0.803380   3.6699   68.90 -0.2440 -0.0414  0.2026  1329.7407  0.112046 -457.793056 -457.784740 -457.783796 -457.826960  29.454 -1579.470901 -1587.584592 -1595.881516 -1477.720944
30631    gdb_30632               c1c(nco1)C(=O)CO       4.60085    1.000860    0.826230   3.3674   65.04 -0.2522 -0.0488  0.2034  1283.0456  0.100637 -473.855186 -473.847132 -473.846188 -473.888639  28.216 -1469.853864 -1477.242782 -1484.946710 -1374.198274
30632    gdb_30633                 CCC(=O)n1cccc1       4.43705    1.044510    0.854350   2.3619   80.91 -0.2222 -0.0296  0.1926  1342.0723  0.148344 -402.019146 -402.010660 -402.009716 -402.052801  31.399 -1845.406705 -1856.080006 -1866.155918 -1723.647996
30633    gdb_30634                 CCC(=O)n1ccnc1       4.51425    1.044230    0.856990   2.1346   75.64 -0.2425 -0.0446  0.1979  1318.3111  0.136905 -418.075604 -418.067248 -418.066303 -418.109317  30.150 -1732.230437 -1742.096133 -1751.578422 -1616.885498
30634    gdb_30635                 CNC(=O)n1cccc1       4.47186    1.080510    0.882650   3.2548   77.90 -0.2177 -0.0049  0.2128  1290.2073  0.137423 -418.078303 -418.069699 -418.068755 -418.112555  30.938 -1733.924084 -1743.634158 -1753.117074 -1618.917372
30635    gdb_30636                 CNC(=O)n1ccnc1       4.55621    1.079000    0.884790   3.3849   72.76 -0.2368 -0.0187  0.2181  1267.4191  0.126055 -434.135264 -434.126810 -434.125866 -434.169527  29.666 -1621.063452 -1629.978473 -1638.868393 -1512.441017
30636    gdb_30637                 COC(=O)n1cccc1       4.56771    1.120870    0.905150   1.9079   74.04 -0.2206 -0.0135  0.2070  1243.7988  0.125331 -437.957047 -437.948896 -437.947952 -437.990381  29.348 -1670.105791 -1679.211574 -1688.101494 -1561.260590
30637    gdb_30638                 COC(=O)n1ccnc1       4.64552    1.121560    0.908630   2.7729   68.93 -0.2412 -0.0284  0.2128  1219.9600  0.113935 -454.013383 -454.005379 -454.004435 -454.046724  28.087 -1556.852967 -1565.161813 -1573.458737 -1454.389532
30638    gdb_30639               c1ccn(c1)C(=O)CO       4.48732    1.049590    0.855180   3.6909   73.76 -0.2250 -0.0316  0.1934  1282.1973  0.124630 -437.931059 -437.922792 -437.921847 -437.964403  30.200 -1653.798087 -1662.831079 -1671.720372 -1544.959161
30639    gdb_30640               c1cn(cn1)C(=O)CO       4.56670    1.049550    0.858000   2.7264   68.61 -0.2452 -0.0469  0.1983  1258.2330  0.113156 -453.987279 -453.979132 -453.978188 -454.020694  28.954 -1540.472472 -1548.691584 -1556.988508 -1438.055473
30640    gdb_30641                CC(CO)C1=CC=CN1       3.66581    0.957500    0.843630   1.9225   82.01 -0.1963  0.0466  0.2429  1406.3198  0.171570 -403.183641 -403.174253 -403.173309 -403.218608  34.771 -1948.286178 -1960.170571 -1971.432475 -1813.979799
30641    gdb_30642                CC(CO)C1=CC=CO1       3.80798    0.930270    0.913830   1.1735   78.26 -0.2148  0.0214  0.2362  1360.5982  0.159069 -423.054173 -423.045040 -423.044096 -423.088636  33.380 -1879.314781 -1890.470636 -1901.139544 -1751.429702
30642    gdb_30643                CC(CO)C1=CN=CN1       2.68428    1.321880    0.924910   4.7424   77.49 -0.2088  0.0412  0.2501  1255.0825  0.161020 -419.247563 -419.238770 -419.237826 -419.281220  32.849 -1839.793637 -1851.162218 -1861.831126 -1711.042595
30643    gdb_30644                CC(CO)C1=CN=CO1       3.90778    0.929940    0.908590   2.2210   73.84 -0.2377  0.0050  0.2427  1338.5108  0.147786 -439.114747 -439.105778 -439.104833 -439.149186  32.067 -1768.721340 -1779.090926 -1789.166211 -1647.198575
30644    gdb_30645                CC(CO)C1=NC=CN1       3.76048    1.002150    0.844000   2.6182   77.64 -0.2162  0.0343  0.2505  1365.3537  0.160657 -419.246272 -419.237291 -419.236347 -419.280887  33.216 -1838.983523 -1850.234132 -1860.903040 -1710.833635
30645    gdb_30646                CC(CO)C1=NC=CO1       3.96556    0.989910    0.858540   2.0174   73.52 -0.2398  0.0047  0.2445  1342.5154  0.147726 -439.116309 -439.107338 -439.106394 -439.151363  32.173 -1769.701509 -1780.069841 -1790.145753 -1648.564662
30646    gdb_30647                CCC(C)C1=CC=CN1       3.54124    0.968510    0.832610   1.8515   89.36 -0.1931  0.0498  0.2429  1470.5656  0.195087 -367.260979 -367.251420 -367.250476 -367.296036  36.007 -2133.149702 -2146.704524 -2159.152420 -1985.784861
30647    gdb_30648                CCC(C)C1=CC=CO1       3.66689    0.930450    0.910850   0.4187   85.62 -0.2115  0.0249  0.2364  1424.6431  0.182481 -387.132109 -387.122756 -387.121812 -387.166893  34.639 -2064.553556 -2077.349092 -2089.203992 -1923.754969
30648    gdb_30649                CCC(C)C1=CN=CN1       3.64241    0.973460    0.827610   3.8084   84.74 -0.2135  0.0354  0.2489  1445.8364  0.183994 -383.320426 -383.311136 -383.310192 -383.355064  34.519 -2021.849058 -2034.683500 -2046.538400 -1880.598665
30649    gdb_30650                CCC(C)C1=CN=CO1       3.75555    0.930700    0.906080   2.1673   81.15 -0.2342  0.0084  0.2427  1402.2035  0.171334 -403.192818 -403.183677 -403.182733 -403.227429  33.275 -1954.044828 -1966.084216 -1977.346120 -1819.515056
30650    gdb_30651                CCC(C)C1=NC=CN1       3.65786    0.937370    0.901630   3.3273   85.01 -0.2132  0.0384  0.2516  1423.8580  0.183614 -383.323309 -383.313859 -383.312915 -383.359097  34.739 -2023.658167 -2036.392207 -2048.247107 -1883.129409
30651    gdb_30652                CCC(C)C1=NC=CO1       3.61303    1.030910    0.863850   1.3081   81.05 -0.2350  0.0095  0.2445  1390.1749  0.171146 -403.194962 -403.185784 -403.184840 -403.229883  33.401 -1955.390208 -1967.406377 -1978.668281 -1821.054963
30652    gdb_30653                CCC(O)C1=CC=CN1       4.01389    0.976490    0.812090   0.7952   82.35 -0.2004  0.0382  0.2386  1432.3644  0.171895 -403.190149 -403.181015 -403.180071 -403.224400  34.435 -1952.370007 -1964.413787 -1975.675691 -1817.614331
30653    gdb_30654                CCC(O)C1=CC=CO1       3.94683    0.927450    0.922240   1.4966   78.38 -0.2223  0.0130  0.2353  1377.0790  0.158999 -423.057427 -423.048366 -423.047422 -423.091863  33.354 -1881.356696 -1892.557731 -1903.226639 -1753.454674
30654    gdb_30655                CCC(O)C1=CN=CN1       4.08209    0.975090    0.815130   2.4506   77.63 -0.2215  0.0252  0.2467  1406.8880  0.160636 -419.249020 -419.240073 -419.239129 -419.283243  33.037 -1840.707918 -1851.979862 -1862.648770 -1712.312046
30655    gdb_30656                CCC(O)C1=CN=CO1       4.04258    0.926000    0.916770   1.7867   73.95 -0.2452 -0.0029  0.2423  1356.1137  0.147730 -439.117229 -439.108341 -439.107397 -439.151571  32.037 -1770.278818 -1780.699232 -1790.775144 -1648.695184
30656    gdb_30657                CCC(O)C1=NC=CN1       3.99439    1.013130    0.834450   2.3619   77.89 -0.2182  0.0299  0.2481  1385.7141  0.160448 -419.252142 -419.243204 -419.242260 -419.286274  33.152 -1842.667001 -1853.944593 -1864.613501 -1714.214026
30657    gdb_30658                CCC(O)C1=NC=CO1       3.94975    1.029540    0.872110   2.5089   74.10 -0.2466 -0.0025  0.2441  1339.9964  0.147612 -439.121144 -439.112262 -439.111318 -439.155587  32.075 -1772.735515 -1783.159695 -1793.235607 -1651.215260
30658    gdb_30659               CCN(C)c1ccc[nH]1       3.00692    1.142230    1.035960   1.8052   86.20 -0.1722  0.0553  0.2275  1282.7763  0.183369 -383.294678 -383.285250 -383.284306 -383.329421  35.326 -2005.691956 -2018.439802 -2030.294702 -1864.507452
30659    gdb_30660                  CCN(C)c1ccco1       3.01377    1.246200    0.998940   1.4072   83.31 -0.1726  0.0416  0.2142  1254.9644  0.170898 -403.169008 -403.159761 -403.158817 -403.203576  34.078 -1939.103839 -1951.076711 -1962.338615 -1804.547084
30660    gdb_30661                  CCN(C)c1cnco1       3.08555    1.236000    0.999880   3.2317   79.01 -0.1893  0.0236  0.2130  1233.8778  0.159654 -419.229385 -419.220323 -419.219379 -419.263912  32.728 -1828.386778 -1839.586559 -1850.255467 -1700.181670
30661    gdb_30662               CCN(C)c1[nH]ccn1       3.03041    1.260000    0.993160   3.5807   82.40 -0.1765  0.0573  0.2338  1250.5291  0.171888 -399.361863 -399.352431 -399.351487 -399.396627  34.380 -1899.246977 -1911.103132 -1922.365036 -1764.453024
30662    gdb_30663                  CCN(C)c1ncco1       3.16586    1.257640    0.981500   1.8126   79.11 -0.1904  0.0351  0.2255  1240.2958  0.159817 -419.237824 -419.228700 -419.227756 -419.272274  32.783 -1833.682327 -1844.843202 -1855.512110 -1705.428900
30663    gdb_30664                CNC(C)C1=NC=CO1       3.60963    1.027940    0.917570   0.6502   78.10 -0.2222  0.0078  0.2300  1343.9199  0.159865 -419.229155 -419.220067 -419.219123 -419.264192  32.720 -1828.242451 -1839.425917 -1850.094825 -1700.357372
30664    gdb_30665                COC(C)C1=CC=CN1       3.57854    1.083140    0.860430   2.0588   83.02 -0.1942  0.0468  0.2410  1368.0177  0.171215 -403.178741 -403.169458 -403.168514 -403.213508  34.214 -1945.211384 -1957.161665 -1968.423569 -1810.779503
30665    gdb_30666                COC(C)C1=CC=CO1       3.77224    1.049670    0.872440   0.9048   78.86 -0.2127  0.0226  0.2353  1352.8631  0.158360 -423.045264 -423.036104 -423.035159 -423.080096  33.043 -1873.724304 -1884.863216 -1895.531497 -1746.070775
30666    gdb_30667                COC(C)C1=CN=CN1       3.68457    1.076620    0.860770   4.0809   78.34 -0.2149  0.0334  0.2483  1344.5959  0.160000 -419.237782 -419.228707 -419.227763 -419.272421  32.796 -1833.655972 -1844.847595 -1855.516503 -1705.521144
30667    gdb_30668                COC(C)C1=CN=CO1       2.94462    1.190160    0.995540   1.9724   74.07 -0.2398  0.0022  0.2419  1237.2083  0.147336 -439.107069 -439.098196 -439.097251 -439.141398  31.626 -1763.903326 -1774.333153 -1784.408438 -1642.311535
30668    gdb_30669                COC(C)C1=NC=CN1       2.86596    1.218280    1.048910   2.5693   77.76 -0.2180  0.0315  0.2496  1226.4158  0.159918 -419.242019 -419.232959 -419.232014 -419.276395  32.919 -1836.314727 -1847.515763 -1858.184043 -1708.014865
30669    gdb_30670                COC(C)C1=NC=CO1       2.83255    1.307600    1.011060   2.2150   74.28 -0.2436 -0.0029  0.2408  1208.0053  0.147139 -439.107521 -439.098568 -439.097624 -439.142565  31.750 -1764.186960 -1774.566587 -1784.642499 -1643.043838
30670    gdb_30671                NC(CO)C1=NC=CO1       4.10587    0.947050    0.915250   1.7839   70.33 -0.2384  0.0025  0.2409  1309.6497  0.137121 -455.159480 -455.150684 -455.149740 -455.194542  31.455 -1648.187529 -1657.776494 -1667.259410 -1533.433076
30671    gdb_30672                OCC(O)C1=CC=CN1       4.17799    0.972900    0.815940   2.5323   74.98 -0.2102  0.0263  0.2366  1366.5461  0.149002 -439.112929 -439.104277 -439.103333 -439.146940  32.592 -1767.580529 -1778.149035 -1788.224947 -1645.789190
30672    gdb_30673                OCC(O)C1=CC=CO1       4.13185    0.932580    0.920930   2.7089   71.25 -0.2296  0.0025  0.2320  1311.2738  0.136308 -458.980973 -458.972503 -458.971559 -459.014780  31.382 -1697.047890 -1706.842050 -1716.324966 -1581.866103
30673    gdb_30674                OCC(O)C1=CN=CN1       4.25830    0.969120    0.819310   2.9515   70.37 -0.2320  0.0131  0.2451  1342.0844  0.137685 -455.171216 -455.162740 -455.161796 -455.205264  31.220 -1655.551975 -1665.341743 -1674.824659 -1540.161227
30674    gdb_30675                OCC(O)C1=CN=CO1       4.23494    0.927810    0.918000   1.5467   66.90 -0.2508 -0.0133  0.2375  1290.6388  0.124954 -475.040100 -475.031787 -475.030843 -475.073851  30.124 -1585.546443 -1594.549942 -1603.439862 -1476.706890
30675    gdb_30676                OCC(O)C1=NC=CN1       4.11869    0.996260    0.873350   3.7994   70.62 -0.2312  0.0176  0.2489  1304.3150  0.137687 -455.176084 -455.167692 -455.166747 -455.209820  31.179 -1658.606688 -1668.449167 -1677.931456 -1543.020158
30676    gdb_30677                OCC(O)C1=NC=CO1       4.11481    1.019730    0.883030   3.0124   66.78 -0.2496 -0.0096  0.2400  1275.1303  0.124896 -475.043943 -475.035654 -475.034710 -475.077654  30.141 -1587.957960 -1596.976520 -1605.866440 -1479.093306
30677    gdb_30678                CC(CO)C1=CNC=C1       3.72186    0.947650    0.819120   2.5180   81.41 -0.2015  0.0491  0.2506  1421.6818  0.171574 -403.181798 -403.172439 -403.171494 -403.216547  34.855 -1947.129679 -1959.032270 -1970.293546 -1812.686503
30678    gdb_30679                CC(CO)C1=CNC=N1       3.72155    0.983600    0.832040   3.6861   77.34 -0.2194  0.0323  0.2517  1379.5451  0.160579 -419.245323 -419.236334 -419.235390 -419.279546  33.314 -1838.388017 -1849.633606 -1860.302514 -1709.992145
30679    gdb_30680                CC(CO)C1=COC=C1       3.78203    0.949690    0.814390   1.3894   76.98 -0.2206  0.0219  0.2425  1402.9051  0.159189 -423.049558 -423.040497 -423.039553 -423.083986  33.327 -1876.418827 -1887.619863 -1898.288771 -1748.511785
30680    gdb_30681                CC(CO)C1=COC=N1       3.77547    0.979790    0.830230   1.2609   72.95 -0.2407  0.0030  0.2436  1362.0275  0.148081 -439.114037 -439.105272 -439.104327 -439.148122  31.961 -1768.275809 -1778.773407 -1788.848691 -1646.530905
30681    gdb_30682                CCC(C)C1=CNC=C1       3.58360    0.948570    0.815370   1.7589   88.79 -0.1989  0.0516  0.2504  1487.6860  0.195078 -367.258927 -367.249385 -367.248441 -367.293829  36.090 -2131.862054 -2145.427543 -2157.875439 -1984.399949
30682    gdb_30683                CCC(C)C1=CNC=N1       3.61254    0.991380    0.829730   3.2625   84.83 -0.2161  0.0367  0.2529  1440.5540  0.183843 -383.321984 -383.312707 -383.311763 -383.356500  34.666 -2022.826717 -2035.669316 -2047.524216 -1881.499768
30683    gdb_30684                CCC(C)C1=COC=C1       3.63794    0.951410    0.810780   0.8790   84.29 -0.2180  0.0247  0.2426  1468.4524  0.182726 -387.127047 -387.117812 -387.116868 -387.161629  34.545 -2061.377105 -2074.246687 -2086.101587 -1920.451761
30684    gdb_30685                CCC(C)C1=COC=N1       3.65925    0.988060    0.828760   1.1430   80.32 -0.2384  0.0077  0.2461  1422.2786  0.171376 -403.191299 -403.182245 -403.181301 -403.225691  33.297 -1953.091642 -1965.185623 -1976.447527 -1818.424446
30685    gdb_30686                CCC(O)C1=CNC=C1       3.94675    0.962350    0.799230   2.6507   81.72 -0.2049  0.0442  0.2491  1445.9815  0.171659 -403.186614 -403.177382 -403.176438 -403.221122  34.725 -1950.151762 -1962.134047 -1973.395951 -1815.557357
30686    gdb_30687                CCC(O)C1=CNC=N1       3.99006    0.949930    0.878610   4.7792   77.78 -0.2267  0.0235  0.2502  1382.7334  0.160516 -419.250638 -419.241686 -419.240742 -419.285078  33.143 -1841.723227 -1852.992034 -1863.660942 -1713.463525
30687    gdb_30688                CCC(O)C1=COC=C1       3.98565    0.958310    0.801270   1.5066   77.20 -0.2237  0.0179  0.2415  1426.3122  0.159151 -423.053678 -423.044719 -423.043775 -423.087938  33.268 -1879.004164 -1890.269206 -1900.938114 -1750.991701
30688    gdb_30689                CCC(O)C1=COC=N1       4.04243    0.933880    0.886900   1.9913   73.37 -0.2491 -0.0044  0.2447  1365.8289  0.147930 -439.118201 -439.109429 -439.108485 -439.152453  31.898 -1770.888756 -1781.381962 -1791.457874 -1649.248647
30689    gdb_30690               CCN(C)c1cc[nH]c1       3.02350    1.190490    0.941600   1.2242   86.37 -0.1608  0.0543  0.2151  1309.6043  0.183244 -383.291945 -383.282419 -383.281475 -383.326429  35.721 -2003.976974 -2016.663324 -2028.518224 -1862.629945
30690    gdb_30691               CCN(C)c1c[nH]cn1       3.10370    1.217090    0.954040   2.6709   82.79 -0.1681  0.0402  0.2084  1276.9180  0.171963 -399.358897 -399.349545 -399.348600 -399.393319  34.336 -1897.385786 -1909.292141 -1920.553418 -1762.377224
30691    gdb_30692                  CCN(C)c1ccoc1       3.06569    1.187480    0.934890   1.6836   82.00 -0.1785  0.0292  0.2077  1295.4560  0.170958 -403.160768 -403.151562 -403.150618 -403.195106  34.069 -1933.933165 -1945.931764 -1957.193668 -1799.232083
30692    gdb_30693                  CCN(C)c1cocn1       3.14014    1.212120    0.949810   1.4526   78.35 -0.1864  0.0132  0.1996  1262.1367  0.159598 -419.228674 -419.219572 -419.218628 -419.263006  32.868 -1827.940620 -1839.115300 -1849.784208 -1699.613147
30693    gdb_30694                COC(C)C1=CNC=C1       3.67140    1.021550    0.850140   0.9469   82.29 -0.1983  0.0523  0.2507  1393.7704  0.170981 -403.175233 -403.165844 -403.164900 -403.210202  34.482 -1943.010082 -1954.893848 -1966.155752 -1808.704959
30694    gdb_30695                COC(C)C1=CNC=N1       3.76716    1.047560    0.868540   2.4101   78.21 -0.2160  0.0366  0.2526  1351.5749  0.159704 -419.238056 -419.228914 -419.227970 -419.272686  33.083 -1833.827909 -1844.977489 -1855.646397 -1705.687434
30695    gdb_30696                COC(C)C1=COC=C1       3.70698    1.020070    0.852160   1.7507   77.83 -0.2176  0.0246  0.2422  1373.8568  0.158517 -423.042740 -423.033626 -423.032681 -423.077464  33.003 -1872.140471 -1883.308249 -1893.976529 -1744.419172
30696    gdb_30697                COC(C)C1=COC=N1       3.80435    1.043680    0.869620   0.9639   73.76 -0.2385  0.0069  0.2454  1333.4338  0.147196 -439.106562 -439.097639 -439.096695 -439.141050  31.747 -1763.585179 -1773.983631 -1784.059543 -1642.093162
30697    gdb_30698                OCC(O)C1=CNC=C1       4.05146    0.922220    0.842870   4.1705   74.46 -0.2100  0.0381  0.2481  1373.7294  0.148697 -439.111765 -439.102928 -439.101984 -439.145889  33.072 -1766.850108 -1777.302526 -1787.378438 -1645.129678
30698    gdb_30699                OCC(O)C1=CNC=N1       4.16971    0.956280    0.879680   5.7289   70.38 -0.2297  0.0162  0.2459  1314.4595  0.137871 -455.175452 -455.167094 -455.166150 -455.209262  31.101 -1658.210103 -1668.073917 -1677.556833 -1542.670008
30699    gdb_30700                OCC(O)C1=COC=C1       4.16043    0.958690    0.803730   1.8252   69.81 -0.2324  0.0086  0.2411  1359.0515  0.136406 -458.976906 -458.968522 -458.967578 -459.010595  31.294 -1694.495811 -1704.343937 -1713.826853 -1579.239978
30700    gdb_30701                OCC(O)C1=COC=N1       4.22762    0.941810    0.884370   2.9479   66.12 -0.2481 -0.0128  0.2354  1298.8102  0.125214 -475.042053 -475.033871 -475.032927 -475.075689  29.913 -1586.771968 -1595.857671 -1604.747591 -1477.860251
30701    gdb_30702                CC(CO)N1C=CC=C1       3.73389    0.950450    0.915070   2.0390   81.40 -0.2005  0.0478  0.2483  1363.3837  0.171392 -403.178033 -403.168774 -403.167830 -403.212685  34.303 -1944.767108 -1956.732449 -1967.994353 -1810.263064
30702    gdb_30703                CC(CO)N1C=CN=C1       3.81085    0.957700    0.912900   3.6620   76.69 -0.2199  0.0337  0.2536  1337.6739  0.160246 -419.237268 -419.228207 -419.227263 -419.271934  32.873 -1833.333432 -1844.533840 -1855.202748 -1705.215547
30703    gdb_30704                CCC(C)N1C=CC=C1       3.62666    0.940960    0.912980   2.2306   88.68 -0.1978  0.0517  0.2495  1430.1280  0.194942 -367.256506 -367.247070 -367.246125 -367.291388  35.502 -2130.342854 -2143.974860 -2156.422128 -1982.868199
30704    gdb_30705                CCC(C)N1C=CN=C1       3.69231    0.946720    0.912490   4.2024   83.89 -0.2170  0.0375  0.2545  1404.4735  0.183714 -383.315968 -383.306697 -383.305752 -383.351104  34.114 -2019.051623 -2031.897987 -2043.752260 -1878.113729
30705    gdb_30706        CC1=C(C[NH3+])OC=C1[O-]       2.57511    0.880570    0.661130   6.4586   92.18 -0.1810 -0.1039  0.0772  1674.1444  0.140854 -439.061058 -439.049050 -439.048106 -439.102790  38.886 -1735.031010 -1743.493596 -1753.569508 -1618.084667
30706    gdb_30707               Cc1c(c[nH]c1CO)N       3.08052    1.171780    0.872560   2.1690   81.06 -0.1704  0.0463  0.2168  1320.9490  0.159407 -419.235364 -419.225466 -419.224522 -419.270118  36.095 -1832.138655 -1842.813838 -1853.482746 -1704.075991
30707    gdb_30708               Cc1c(c[nH]c1CO)O       3.08714    1.173550    0.872070   2.8451   76.75 -0.1789  0.0413  0.2203  1297.0261  0.146696 -439.113231 -439.103413 -439.102469 -439.148121  35.224 -1767.770037 -1777.606868 -1787.682780 -1646.530278
30708    gdb_30709                  Cc1c(coc1CO)N       2.87425    1.260750    0.919340   2.3960   76.28 -0.1929  0.0201  0.2131  1256.6443  0.147341 -439.106714 -439.097241 -439.096296 -439.141095  34.585 -1763.680560 -1773.733882 -1783.809167 -1642.121400
30709    gdb_30710               Cc1c[nH]c(c1C)CO       3.05157    1.160920    0.868010   1.9292   84.53 -0.1880  0.0448  0.2328  1357.5837  0.170358 -403.191839 -403.181847 -403.180903 -403.226855  36.144 -1953.430497 -1964.935874 -1976.197778 -1819.154866
30710    gdb_30711               Cc1c[nH]c(c1N)CO       3.03820    1.163720    0.889970   1.1373   81.14 -0.1782  0.0394  0.2176  1320.2732  0.159531 -419.238093 -419.228145 -419.227201 -419.273364  36.048 -1833.851127 -1844.494935 -1855.163843 -1706.112885
30711    gdb_30712               Cc1c[nH]c(c1O)CO       3.10467    1.161480    0.887100   2.1514   77.02 -0.1875  0.0378  0.2253  1304.6986  0.146938 -439.116724 -439.106912 -439.105968 -439.151744  35.155 -1769.961926 -1779.802522 -1789.878434 -1648.803743
30712    gdb_30713        CC1=COC(C[NH3+])=C1[O-]       2.40118    1.068310    0.745650   1.7933   81.09 -0.2352 -0.0699  0.1653  1523.1987  0.143660 -439.113581 -439.102627 -439.101683 -439.150316  37.701 -1767.989665 -1777.113646 -1787.189558 -1647.907660
30713    gdb_30714                  Cc1coc(c1C)CO       2.85411    1.243480    0.912590   1.5291   79.54 -0.2111  0.0174  0.2285  1294.6505  0.158215 -423.062583 -423.052950 -423.052005 -423.097278  34.694 -1884.592132 -1895.434233 -1906.102513 -1756.852635
30714    gdb_30715                  Cc1coc(c1N)CO       2.92382    1.272240    0.926990   2.0253   76.48 -0.1888  0.0229  0.2117  1256.0047  0.147773 -439.109345 -439.100084 -439.099140 -439.143339  34.144 -1765.331537 -1775.517890 -1785.593802 -1643.529530
30715    gdb_30716                  Cc1coc(c1O)CO       2.95893    1.291240    0.926790   3.1675   71.76 -0.2073  0.0211  0.2284  1235.3375  0.134640 -458.982380 -458.973000 -458.972056 -459.016980  33.507 -1697.930795 -1707.153922 -1716.636838 -1583.246623
30716    gdb_30717             CCc1c(c(c[nH]1)C)C       2.82990    1.175250    0.899490   1.5535   91.29 -0.1862  0.0535  0.2398  1392.5811  0.193586 -367.271429 -367.261043 -367.260099 -367.307201  37.705 -2139.707171 -2152.743043 -2165.190939 -1992.790999
30717    gdb_30718                CCc1c(c(co1)C)C       2.90527    1.180910    0.901550   0.8242   87.02 -0.2023  0.0316  0.2339  1374.5219  0.181326 -387.143503 -387.133493 -387.132548 -387.178761  36.173 -2071.703393 -2084.086656 -2095.940928 -1931.202246
30718    gdb_30719             CCc1c(c(c[nH]1)N)C       2.84447    1.190130    0.906630   1.6655   87.81 -0.1685  0.0558  0.2242  1354.2148  0.182564 -383.315000 -383.304645 -383.303700 -383.350684  37.733 -2018.444194 -2030.610339 -2042.464611 -1877.850175
30719    gdb_30720                CCc1c(c(co1)N)C       2.93081    1.194860    0.907490   1.5329   83.61 -0.1855  0.0358  0.2213  1336.7912  0.170523 -403.187449 -403.177606 -403.176662 -403.222428  36.006 -1950.675732 -1962.274609 -1973.536513 -1816.376884
30720    gdb_30721             CCc1c(c(c[nH]1)O)C       2.84722    1.192540    0.907540   1.9186   83.43 -0.1781  0.0506  0.2287  1329.4617  0.169952 -403.192963 -403.182753 -403.181809 -403.228549  36.809 -1954.135817 -1965.504398 -1976.766302 -1820.217866
30721    gdb_30722             CCc1c(c(c[nH]1)C)N       2.88909    1.185260    0.909490   1.7607   88.11 -0.1683  0.0567  0.2250  1360.7597  0.182568 -383.315244 -383.304922 -383.303978 -383.350677  37.638 -2018.597307 -2030.784159 -2042.639059 -1877.845783
30722    gdb_30723                CCc1c(c(co1)C)N       2.96757    1.186000    0.911850   1.5709   83.95 -0.1845  0.0352  0.2198  1343.7396  0.170517 -403.187309 -403.177467 -403.176523 -403.222276  35.900 -1950.587881 -1962.187385 -1973.449289 -1816.281502
30723    gdb_30724             CCc1c(c(c[nH]1)N)N       2.96745    1.180710    0.899630   1.8172   84.35 -0.1653  0.0541  0.2194  1336.6074  0.171871 -399.358957 -399.348779 -399.347834 -399.394478  37.305 -1897.423436 -1908.811469 -1920.072746 -1763.104507
30724    gdb_30725                CCc1c(c(co1)N)N       3.05818    1.190900    0.905710   1.2336   80.36 -0.1825  0.0398  0.2223  1313.6086  0.159903 -419.231818 -419.222188 -419.221244 -419.266461  35.504 -1829.913508 -1840.756863 -1851.425771 -1701.781190
30725    gdb_30726             CCc1c(c(c[nH]1)O)N       2.94378    1.189880    0.907450   3.2776   79.67 -0.1769  0.0444  0.2213  1306.8807  0.159946 -419.238888 -419.229273 -419.228328 -419.273497  35.714 -1834.349997 -1845.202765 -1855.871045 -1706.196343
30726    gdb_30727             CCc1c(c(c[nH]1)C)O       2.96409    1.176530    0.904900   1.4731   84.21 -0.1770  0.0523  0.2293  1348.8912  0.169968 -403.193969 -403.183725 -403.182781 -403.229524  36.798 -1954.767091 -1966.114336 -1977.376240 -1820.829688
30727    gdb_30728                CCc1c(c(co1)C)O       3.03409    1.182830    0.908900   1.8383   80.17 -0.1933  0.0294  0.2227  1328.9704  0.157665 -423.064694 -423.054806 -423.053862 -423.099974  35.165 -1885.916804 -1896.598889 -1907.267797 -1758.544399
30728    gdb_30729             CCc1c(c(c[nH]1)N)O       3.00884    1.180350    0.909500   2.8311   80.22 -0.1753  0.0465  0.2218  1315.5426  0.159861 -419.238792 -419.229081 -419.228136 -419.273668  35.732 -1834.289756 -1845.082283 -1855.750563 -1706.303648
30729    gdb_30730             CCc1c(c(c[nH]1)O)O       2.99428    1.187510    0.907150   2.5187   75.90 -0.1824  0.0456  0.2280  1290.5873  0.146832 -439.114419 -439.104749 -439.103805 -439.149135  35.358 -1768.515517 -1778.445220 -1788.521132 -1647.166572
30730    gdb_30731               Cc1c[nH]c(c1C)NC       2.87133    1.220580    0.920920   1.0984   87.56 -0.1805  0.0575  0.2380  1341.3754  0.182341 -383.308960 -383.298676 -383.297732 -383.344402  37.116 -2014.654040 -2026.864738 -2038.719638 -1873.908164
30731    gdb_30732                  Cc1coc(c1C)NC       3.05963    1.207990    0.897150   1.4247   84.76 -0.1728  0.0455  0.2182  1342.9760  0.169910 -403.182088 -403.172017 -403.171073 -403.217462  35.908 -1947.311657 -1958.767461 -1970.029365 -1813.260674
30732    gdb_30733               Cc1c(c[nH]c1NC)N       2.89232    1.234650    0.926370   1.3956   84.08 -0.1665  0.0594  0.2259  1304.6499  0.171436 -399.352458 -399.342286 -399.341342 -399.387555  37.067 -1893.345255 -1904.737054 -1915.998958 -1758.760262
30733    gdb_30734                  Cc1c(coc1NC)N       3.09854    1.221660    0.901350   1.0631   81.24 -0.1641  0.0529  0.2171  1306.1088  0.159167 -419.226451 -419.216586 -419.215642 -419.261274  35.762 -1826.545667 -1837.241558 -1847.910466 -1698.526301
30734    gdb_30735               Cc1c(c[nH]c1NC)O       2.89772    1.236520    0.927180   2.0671   79.76 -0.1747  0.0537  0.2284  1280.5594  0.158738 -419.230301 -419.220217 -419.219273 -419.265446  36.212 -1828.961577 -1839.520043 -1850.188951 -1701.144269
30735    gdb_30736                  Cc1c(coc1NC)O       3.15273    1.222170    0.891870   2.7652   76.92 -0.1693  0.0483  0.2176  1287.3951  0.146334 -439.102842 -439.093003 -439.092059 -439.137970  35.016 -1761.250846 -1771.074499 -1781.150411 -1640.160434
30736    gdb_30737                  Cc1coc(c1N)NC       3.07590    1.215340    0.921200   0.9798   80.67 -0.1849  0.0340  0.2189  1304.7112  0.159446 -419.227520 -419.217889 -419.216945 -419.261953  35.169 -1827.216474 -1838.059202 -1848.728110 -1698.952380
30737    gdb_30738                CNc1c(c(co1)N)N       3.15938    1.228170    0.907700   1.6598   77.63 -0.1627  0.0540  0.2168  1278.1054  0.148622 -435.270932 -435.261350 -435.260406 -435.305121  35.218 -1705.853724 -1715.838019 -1725.913931 -1583.813891
30738    gdb_30739               Cc1c[nH]c(c1O)NC       2.94957    1.249890    0.938150   0.7866   80.13 -0.1780  0.0555  0.2334  1284.5837  0.158694 -419.230686 -419.220500 -419.219555 -419.266410  36.139 -1829.203168 -1839.697628 -1850.365909 -1701.749187
30739    gdb_30740                  Cc1coc(c1O)NC       3.15606    1.214750    0.910050   0.8955   77.44 -0.1732  0.0410  0.2142  1293.0682  0.146427 -439.101746 -439.091957 -439.091013 -439.136754  34.725 -1760.563096 -1770.418125 -1780.494037 -1639.397383
30740    gdb_30741             CNc1c(c(c[nH]1)N)O       2.96609    1.263970    0.944320   2.1235   76.18 -0.1775  0.0492  0.2268  1249.4261  0.148742 -435.275504 -435.265956 -435.265011 -435.310124  34.996 -1708.722695 -1718.728326 -1728.803610 -1586.953318
30741    gdb_30742             CNc1c(c(c[nH]1)O)O       3.05491    1.227470    0.924960   2.0482   72.60 -0.1710  0.0500  0.2210  1244.4708  0.135727 -455.150437 -455.140873 -455.139929 -455.185029  34.762 -1642.512965 -1651.620003 -1661.102919 -1527.463583
30742    gdb_30743               Cc1c[nH]c(c1C)OC       2.89784    1.256230    0.937750   1.8100   83.54 -0.1865  0.0573  0.2438  1302.1837  0.169569 -403.183317 -403.173160 -403.172216 -403.218536  36.245 -1948.082865 -1959.484704 -1970.746608 -1813.934619
30743    gdb_30744                  Cc1coc(c1C)OC       3.07042    1.242450    0.919210   0.9372   80.08 -0.1923  0.0376  0.2299  1301.2131  0.157401 -423.057268 -423.047420 -423.046475 -423.092583  34.700 -1881.256922 -1891.964108 -1902.632388 -1753.906480
30744    gdb_30745               Cc1c(c[nH]c1OC)N       2.91990    1.270710    0.943940   1.1715   80.11 -0.1697  0.0596  0.2293  1265.8452  0.158559 -419.226982 -419.216865 -419.215921 -419.262014  36.265 -1826.878874 -1837.416633 -1848.085541 -1698.990658
30745    gdb_30746                  Cc1c(coc1OC)N       3.13135    1.255580    0.918720   0.5737   76.71 -0.1778  0.0473  0.2251  1267.3324  0.146565 -439.101752 -439.092028 -439.091084 -439.137038  34.632 -1760.566861 -1770.462678 -1780.538590 -1639.575595
30746    gdb_30747               Cc1c(c[nH]c1OC)O       2.93084    1.270780    0.943240   1.9672   75.80 -0.1791  0.0546  0.2337  1242.9369  0.145917 -439.104714 -439.094727 -439.093783 -439.139734  35.363 -1762.425542 -1772.156325 -1782.232237 -1641.267360
30747    gdb_30748               Cc1c[nH]c(c1N)OC       2.96639    1.266010    0.947810   1.1312   80.17 -0.1685  0.0584  0.2269  1271.2970  0.158692 -419.226546 -419.216451 -419.215507 -419.261676  36.107 -1826.605280 -1837.156844 -1847.825752 -1698.778560
30748    gdb_30749                  Cc1coc(c1N)OC       3.09911    1.252390    0.939220   0.5730   76.54 -0.1813  0.0373  0.2186  1264.3937  0.146763 -439.099903 -439.090307 -439.089363 -439.134491  34.315 -1759.406597 -1769.382735 -1779.458647 -1637.977330
30749    gdb_30750             COc1c(c(c[nH]1)N)N       3.00872    1.271250    0.949410   1.4071   76.77 -0.1691  0.0581  0.2272  1239.6170  0.147956 -435.270405 -435.260473 -435.259528 -435.305432  35.754 -1705.523026 -1715.287694 -1725.362978 -1584.009046
30750    gdb_30751                COc1c(c(co1)N)N       3.15242    1.265300    0.940880   1.3221   73.00 -0.1779  0.0447  0.2226  1229.3748  0.136111 -455.144887 -455.135480 -455.134536 -455.179337  33.987 -1639.030290 -1648.235847 -1657.718763 -1523.891801
30751    gdb_30752             COc1c(c(c[nH]1)O)N       2.94497    1.309430    0.953850   3.2217   72.01 -0.1764  0.0534  0.2298  1205.5295  0.135894 -455.149381 -455.139938 -455.138993 -455.184013  34.284 -1641.850316 -1651.033282 -1660.515571 -1526.826033
30752    gdb_30753               Cc1c[nH]c(c1O)OC       3.02732    1.256310    0.946040   2.6350   76.34 -0.1794  0.0524  0.2318  1257.9294  0.146109 -439.103817 -439.093912 -439.092968 -439.138862  35.193 -1761.862667 -1771.644905 -1781.720817 -1640.720172
30753    gdb_30754                  Cc1coc(c1O)OC       3.15803    1.248850    0.938790   1.3843   72.68 -0.1901  0.0326  0.2227  1247.8106  0.134261 -458.976712 -458.967352 -458.966408 -459.011082  33.355 -1694.374074 -1703.609751 -1713.092667 -1579.545575
30754    gdb_30755             COc1c(c(c[nH]1)N)O       3.04952    1.271560    0.951400   1.9141   72.90 -0.1712  0.0501  0.2213  1221.6426  0.135206 -455.146460 -455.136690 -455.135746 -455.181175  35.121 -1640.017362 -1648.995133 -1658.478049 -1525.045163
30755    gdb_30756             COc1c(c(c[nH]1)O)O       2.97007    1.332870    0.958090   2.0868   68.17 -0.1780  0.0499  0.2279  1180.6530  0.122969 -475.024824 -475.015412 -475.014468 -475.059009  33.912 -1575.960616 -1584.274482 -1593.164402 -1467.393401
30756    gdb_30757           c1c(c(c([nH]1)CO)N)O       3.09898    1.176220    0.887760   2.0593   72.74 -0.1867  0.0378  0.2245  1264.1492  0.136182 -455.159084 -455.149449 -455.148504 -455.193587  34.911 -1647.939035 -1657.001520 -1666.483809 -1532.833805
30757    gdb_30758           c1c(c(c([nH]1)CO)N)N       3.08305    1.169870    0.892480   1.4766   77.53 -0.1761  0.0396  0.2157  1286.3223  0.148850 -435.282002 -435.272223 -435.271279 -435.317157  35.634 -1712.800248 -1722.660925 -1732.736837 -1591.366589
30758    gdb_30759           c1c(c(c([nH]1)CO)O)N       3.16082    1.164650    0.893010   3.2111   73.05 -0.1863  0.0333  0.2197  1269.7773  0.136902 -455.161745 -455.152498 -455.151553 -455.196004  34.029 -1649.608837 -1658.914795 -1668.397084 -1534.350494
30759    gdb_30760              c1c(c(c(o1)CO)N)N       2.93178    1.295900    0.933840   1.8356   72.95 -0.1883  0.0266  0.2149  1217.6185  0.137220 -455.153706 -455.144707 -455.143763 -455.187299  33.683 -1644.564292 -1654.025873 -1663.508789 -1528.888028
30760    gdb_30761        NC1=C(C[NH3+])OC=C1[O-]       2.78607    1.437390    1.001120  12.2366   81.04 -0.1177 -0.0045  0.1132  1149.9399  0.135665 -455.081040 -455.072770 -455.071825 -455.113925  31.509 -1598.965723 -1608.884758 -1618.367046 -1482.845183
30761    gdb_30762        NC1=COC(C[NH3+])=C1[O-]       2.17766    1.033700    0.704150   2.4297   77.32 -0.2132 -0.0767  0.1365  1571.8642  0.131821 -455.153188 -455.141821 -455.140877 -455.192255  38.314 -1644.239242 -1652.214882 -1661.697798 -1531.997963
30762    gdb_30763      [NH3+]CC1=C([O-])C(O)=CO1       3.08630    0.915970    0.708970   3.0710   73.39 -0.2227 -0.0758  0.1469  1541.8581  0.119958 -475.032634 -475.021839 -475.020895 -475.069974  36.560 -1580.861461 -1588.307483 -1597.197403 -1474.274037
30763    gdb_30764           c1c(c(c([nH]1)CO)O)O       3.14947    1.175460    0.893720   2.8769   69.10 -0.1897  0.0356  0.2253  1243.0801  0.123349 -475.037615 -475.028017 -475.027073 -475.072550  34.216 -1583.987083 -1592.184233 -1601.074153 -1475.890500
30764    gdb_30765                  CCc1ccn(c1C)C       2.87852    1.197390    0.917320   1.9923   91.21 -0.1874  0.0512  0.2386  1368.2313  0.193808 -367.262668 -367.252480 -367.251535 -367.298323  36.859 -2134.209565 -2147.369683 -2159.816952 -1987.219974
30765    gdb_30766                CCc1c(n(cn1)C)C       2.98546    1.201230    0.920850   3.7505   86.96 -0.2033  0.0396  0.2429  1347.6095  0.182676 -383.326823 -383.316868 -383.315923 -383.362218  35.515 -2025.863233 -2038.280381 -2050.134654 -1885.087864
30766    gdb_30767                  CCc1ccn(c1N)C       2.95829    1.197700    0.920870   1.4616   87.70 -0.1835  0.0531  0.2366  1343.7981  0.182910 -383.308845 -383.298727 -383.297783 -383.344433  36.593 -2014.581876 -2026.896741 -2038.751641 -1873.927617
30767    gdb_30768                  CCc1ccn(c1O)C       3.02791    1.197080    0.922970   0.9782   83.54 -0.1749  0.0554  0.2302  1324.9586  0.170028 -403.187006 -403.176899 -403.175955 -403.222974  35.988 -1950.397746 -1961.830960 -1973.092864 -1816.719504
30768    gdb_30769                CCc1c(n(cn1)C)O       3.14311    1.200790    0.927220   2.8427   79.44 -0.1910  0.0477  0.2387  1302.5887  0.159007 -419.249313 -419.239526 -419.238582 -419.284734  34.521 -1840.891778 -1851.636614 -1862.305522 -1713.247662
30769    gdb_30770                  Cc1c(ccn1C)CO       2.88117    1.269960    0.929350   1.4526   84.26 -0.1881  0.0439  0.2320  1287.8068  0.170436 -403.182397 -403.172502 -403.171558 -403.217553  35.500 -1947.505557 -1959.071803 -1970.333707 -1813.317777
30770    gdb_30771                  Cn1ccc(c1N)CO       2.93192    1.300890    0.946890   1.8746   80.32 -0.1794  0.0468  0.2262  1245.9686  0.160466 -419.233723 -419.224385 -419.223441 -419.267726  34.672 -1831.108913 -1842.135501 -1852.804409 -1702.574989
30771    gdb_30772                  Cn1ccc(c1O)CO       2.97713    1.347080    0.960580   1.4098   75.93 -0.1772  0.0529  0.2301  1210.7691  0.148236 -439.115203 -439.106179 -439.105235 -439.149228  33.248 -1769.007484 -1779.342558 -1789.418470 -1647.224930
30772    gdb_30773                  Cc1c(ncn1C)CO       2.92010    1.284810    0.938240   4.1408   79.13 -0.2092  0.0297  0.2390  1259.5962  0.159671 -419.248008 -419.238481 -419.237537 -419.282643  34.007 -1840.072879 -1850.980868 -1861.649776 -1711.935541
30773    gdb_30774                  Cn1cnc(c1N)CO       2.99638    1.323070    0.951410   4.0347   75.78 -0.1869  0.0406  0.2275  1220.2530  0.149169 -435.294569 -435.285400 -435.284456 -435.328516  33.434 -1720.686154 -1730.929611 -1741.005523 -1598.494464
30774    gdb_30775                  Cn1cnc(c1O)CO       3.02661    1.366270    0.969930   2.4586   71.45 -0.1926  0.0438  0.2364  1184.3021  0.136952 -455.176029 -455.167168 -455.166224 -455.210126  31.955 -1658.572175 -1668.120352 -1677.603268 -1543.212176
30775    gdb_30776                  Cc1c(ccn1C)NC       3.16518    1.196100    0.883850   1.5545   88.94 -0.1623  0.0524  0.2148  1359.9527  0.182473 -383.299051 -383.288921 -383.287976 -383.334333  36.524 -2008.436053 -2020.743387 -2032.597660 -1867.589776
30776    gdb_30777                  Cc1c(ncn1C)NC       3.22386    1.218900    0.900920   3.2008   84.78 -0.1686  0.0409  0.2095  1326.7577  0.171347 -399.366001 -399.356026 -399.355081 -399.401273  35.214 -1901.843610 -1913.359027 -1924.620304 -1767.368431
30777    gdb_30778                CNc1c(n(cn1)C)N       2.99587    1.312900    0.963770   2.6462   79.96 -0.1770  0.0416  0.2187  1246.8033  0.160822 -415.410994 -415.401260 -415.400316 -415.446159  34.537 -1781.472951 -1792.250418 -1802.919326 -1653.308002
30778    gdb_30779                  CNc1ccn(c1O)C       3.12090    1.234540    0.940300   0.2767   80.09 -0.1740  0.0600  0.2340  1279.6440  0.159570 -419.225607 -419.216009 -419.215064 -419.260443  34.695 -1826.016049 -1836.879485 -1847.547766 -1698.004841
30779    gdb_30780                CNc1c(n(cn1)C)O       3.19542    1.250410    0.954810   1.9601   75.90 -0.1910  0.0465  0.2374  1249.7664  0.148524 -435.289969 -435.280602 -435.279658 -435.324664  33.289 -1717.799612 -1727.918823 -1737.994735 -1596.077299
30780    gdb_30781                  Cc1c(ccn1C)OC       3.18755    1.229680    0.902470   1.4192   84.90 -0.1731  0.0503  0.2235  1319.7205  0.169981 -403.175677 -403.165713 -403.164769 -403.211008  35.388 -1943.288696 -1954.811644 -1966.073548 -1809.210731
30781    gdb_30782                  Cc1c(ncn1C)OC       3.25229    1.253200    0.920290   2.8556   80.65 -0.1831  0.0365  0.2196  1286.5385  0.158955 -419.244295 -419.234554 -419.233610 -419.279316  33.975 -1837.742938 -1848.516640 -1859.185548 -1709.847818
30782    gdb_30783                  Cn1ccc(c1N)OC       3.26298    1.231900    0.908670   0.3590   80.91 -0.1727  0.0509  0.2237  1292.6799  0.159180 -419.220827 -419.210964 -419.210020 -419.256022  35.047 -1823.016556 -1833.713702 -1844.382610 -1695.230624
30783    gdb_30784                  Cn1cnc(c1N)OC       3.33590    1.253970    0.926310   2.0007   76.49 -0.1837  0.0382  0.2219  1259.5802  0.148110 -435.288727 -435.279017 -435.278073 -435.323970  33.654 -1717.020246 -1726.924221 -1737.000133 -1595.641808
30784    gdb_30785                  Cn1ccc(c1O)OC       3.18295    1.256280    0.945640   1.1002   76.28 -0.1727  0.0575  0.2302  1250.4323  0.146403 -439.097424 -439.087676 -439.086732 -439.132915  34.294 -1757.851002 -1767.731759 -1777.807671 -1636.988376
30785    gdb_30786                  Cn1cnc(c1O)OC       3.42949    1.252150    0.927950   1.8311   72.63 -0.1729  0.0434  0.2163  1239.8248  0.135201 -455.163848 -455.154171 -455.153227 -455.199538  33.139 -1650.928488 -1659.964618 -1669.447534 -1536.568111
30786    gdb_30787      CC1=C(C[NH3+])OC([O-])=C1       1.91467    1.199490    0.743750   3.2915   82.09 -0.2450 -0.0680  0.1771  1521.7564  0.143381 -439.135942 -439.124796 -439.123852 -439.173375  37.938 -1782.021394 -1791.024893 -1801.100805 -1662.377390
30787    gdb_30788      CC1=C(C[NH3+])OC([O-])=N1       3.52208    0.781190    0.652870   8.2243   77.95 -0.2569 -0.0773  0.1795  1689.3459  0.131119 -455.192725 -455.181287 -455.180343 -455.232402  37.163 -1669.049066 -1676.980152 -1686.463068 -1557.190566
30788    gdb_30789               Cc1cc([nH]c1CO)N       2.17706    1.347600    0.869340   1.7038   81.90 -0.1762  0.0426  0.2188  1337.5628  0.159776 -419.241030 -419.231284 -419.230340 -419.275740  35.754 -1835.694121 -1846.464685 -1857.133593 -1707.603846
30789    gdb_30790               Cc1cc([nH]c1CO)O       2.19616    1.346200    0.870740   1.7853   77.09 -0.1812  0.0449  0.2261  1311.4684  0.147110 -439.119613 -439.110042 -439.109098 -439.154216  34.978 -1771.774799 -1781.766625 -1791.842537 -1650.354945
30790    gdb_30791             Cc1c([nH]c(n1)O)CO       2.27726    1.376180    0.887310   2.3834   72.93 -0.1940  0.0391  0.2332  1274.8001  0.136116 -455.189318 -455.180171 -455.179226 -455.223444  33.289 -1666.911143 -1676.279852 -1685.762140 -1551.569341
30791    gdb_30792                  Cc1cc(oc1CO)N       2.27771    1.342420    0.894840   2.5665   77.84 -0.1841  0.0308  0.2149  1301.2178  0.146957 -439.113657 -439.104024 -439.103080 -439.148530  34.772 -1768.037355 -1777.990276 -1788.066188 -1646.786929
30792    gdb_30793                Cc1c(oc(n1)N)CO       2.34062    1.360730    0.909720   2.1364   73.06 -0.2041  0.0231  0.2272  1267.3550  0.135945 -455.184059 -455.174814 -455.173869 -455.218353  33.411 -1663.611073 -1672.918286 -1682.400575 -1548.374692
30793    gdb_30794               Cc1cc([nH]c1CO)C       2.10930    1.381810    0.861110   1.8972   85.83 -0.1835  0.0424  0.2260  1373.6656  0.170229 -403.194078 -403.184011 -403.183066 -403.229459  36.127 -1954.835490 -1966.293804 -1977.555080 -1820.788900
30794    gdb_30795                  Cc1cc(oc1CO)C       2.84641    1.181970    0.877930   1.7334   81.17 -0.2056  0.0168  0.2224  1345.9621  0.158030 -423.066604 -423.056911 -423.055967 -423.101470  34.743 -1887.115346 -1897.919796 -1908.588704 -1759.483153
30795    gdb_30796             Cc1cc(c([nH]1)CO)N       2.17620    1.363830    0.865790   1.4717   82.84 -0.1673  0.0430  0.2103  1343.8917  0.159272 -419.237806 -419.227847 -419.226903 -419.272987  36.020 -1833.671032 -1844.307937 -1854.976845 -1705.876314
30796    gdb_30797                Cc1cc(c(o1)CO)N       3.02940    1.180140    0.887360   2.1120   77.97 -0.1840  0.0218  0.2058  1309.0875  0.147625 -439.113188 -439.103907 -439.102963 -439.147282  34.184 -1767.743054 -1777.916857 -1787.992769 -1646.003798
30797    gdb_30798      CC1=CC([O-])=C(C[NH3+])O1       3.77194    0.844860    0.695750   2.7796   82.50 -0.2384 -0.0656  0.1728  1628.5305  0.143362 -439.119910 -439.109006 -439.108062 -439.156541  37.776 -1771.961169 -1781.116526 -1791.192438 -1651.813904
30798    gdb_30799             Cc1cc(c([nH]1)CO)O       2.26515    1.315830    0.870310   2.3424   77.87 -0.1827  0.0353  0.2180  1324.1153  0.146900 -439.118923 -439.109122 -439.108177 -439.154131  35.127 -1771.341818 -1781.189317 -1791.264601 -1650.301607
30799    gdb_30800                Cc1cc(c(o1)CO)O       3.28134    1.171720    0.888880   1.6712   73.45 -0.1947  0.0185  0.2132  1282.7073  0.135530 -458.991828 -458.982989 -458.982045 -459.025485  32.555 -1703.859500 -1713.422110 -1722.905026 -1588.583587
30800    gdb_30801             Cc1c([nH]c(n1)C)CO       2.21216    1.373660    0.876710   3.5317   81.19 -0.2003  0.0326  0.2329  1339.4135  0.158849 -419.258944 -419.249062 -419.248118 -419.294387  34.883 -1846.935317 -1857.620540 -1868.289448 -1719.305007
30801    gdb_30802                Cc1c(oc(n1)C)CO       2.97461    1.195670    0.889800   1.5724   76.49 -0.2230  0.0065  0.2295  1311.4371  0.146677 -439.131816 -439.122338 -439.121393 -439.166593  33.523 -1779.432291 -1789.482476 -1799.557760 -1658.121624
30802    gdb_30803             Cc1[nH]c(c(n1)N)CO       2.29841    1.348920    0.881340   2.8060   78.37 -0.1769  0.0319  0.2088  1311.4826  0.148025 -435.306387 -435.296626 -435.295681 -435.342036  34.637 -1728.102055 -1737.974027 -1748.049311 -1606.978385
30803    gdb_30804                Cc1nc(c(o1)CO)N       3.08661    1.204730    0.906160   1.8039   73.55 -0.1933  0.0096  0.2029  1272.1450  0.136163 -455.181358 -455.172204 -455.171260 -455.215602  33.042 -1661.916171 -1671.280488 -1680.763404 -1546.648415
30804    gdb_30805             Cc1[nH]c(c(n1)O)CO       2.37505    1.313790    0.886680   1.9425   73.52 -0.1949  0.0226  0.2175  1290.4277  0.135986 -455.190252 -455.180845 -455.179900 -455.226164  33.364 -1667.497236 -1676.702793 -1686.185081 -1553.276165
30805    gdb_30806                Cc1nc(c(o1)CO)O       2.43001    1.326870    0.909810   1.8650   69.68 -0.2152 -0.0008  0.2144  1257.7912  0.123467 -475.060060 -475.051000 -475.050056 -475.094429  32.102 -1598.071523 -1606.606273 -1615.496193 -1489.619770
30806    gdb_30807             CCc1c(cc([nH]1)C)C       2.31455    1.249030    0.869850   1.6847   92.59 -0.1816  0.0504  0.2320  1430.7238  0.193518 -367.273431 -367.263003 -367.262059 -367.309363  37.666 -2140.963444 -2153.972961 -2166.420857 -1994.147673
30807    gdb_30808                CCc1c(cc(o1)C)C       2.17110    1.359230    0.890200   0.3547   88.41 -0.1970  0.0303  0.2273  1388.0827  0.181249 -387.147460 -387.137447 -387.136503 -387.182672  36.161 -2074.186446 -2086.567826 -2098.422726 -1933.656433
30808    gdb_30809             CCc1c(cc([nH]1)N)C       2.32141    1.262100    0.874200   1.4210   88.52 -0.1713  0.0560  0.2273  1393.5484  0.182677 -383.317732 -383.307450 -383.306506 -383.353367  37.372 -2020.158549 -2032.370502 -2044.225402 -1879.533782
30809    gdb_30810                CCc1c(cc(o1)N)C       2.18356    1.377210    0.895710   1.3751   85.11 -0.1737  0.0451  0.2189  1349.9505  0.170385 -403.193565 -403.183722 -403.182778 -403.228353  36.054 -1954.513577 -1966.112454 -1977.374358 -1820.094875
30810    gdb_30811             CCc1c(cc([nH]1)O)C       2.30909    1.274750    0.874330   0.7086   83.99 -0.1713  0.0627  0.2340  1366.7181  0.170053 -403.196567 -403.186501 -403.185556 -403.231810  36.683 -1956.397359 -1967.856301 -1979.117578 -1822.264173
30811    gdb_30812                CCc1c(nc(o1)C)C       2.23824    1.369460    0.904840   1.4619   83.87 -0.2154  0.0173  0.2327  1355.1744  0.169898 -403.213773 -403.203951 -403.203007 -403.248871  34.973 -1967.194279 -1978.806333 -1990.068237 -1832.970104
30812    gdb_30813                CCc1c(nc(o1)N)C       2.26589    1.385230    0.912040   1.6744   80.41 -0.1935  0.0368  0.2304  1315.9599  0.159330 -419.264849 -419.255368 -419.254424 -419.299248  34.706 -1850.640758 -1861.577612 -1872.246520 -1722.355328
30813    gdb_30814             CCc1c(nc([nH]1)O)C       2.37660    1.295760    0.890880   2.0019   79.49 -0.1899  0.0536  0.2435  1331.1888  0.159368 -419.269199 -419.259685 -419.258741 -419.303779  34.851 -1853.370422 -1864.286568 -1874.955476 -1725.198571
30814    gdb_30815                CCc1c(nc(o1)O)C       2.28463    1.384930    0.913970   0.8019   75.64 -0.2088  0.0316  0.2404  1292.0600  0.147213 -439.142638 -439.133515 -439.132571 -439.176836  33.177 -1786.223194 -1796.496144 -1806.572056 -1664.549199
30815    gdb_30816             CCc1c(cc([nH]1)C)N       2.39910    1.236980    0.870180   1.4584   89.02 -0.1677  0.0492  0.2170  1404.9252  0.182439 -383.316818 -383.306337 -383.305393 -383.352944  37.573 -2019.585006 -2031.672084 -2043.526984 -1879.268346
30816    gdb_30817                CCc1c(cc(o1)C)N       2.19037    1.369480    0.891080   1.3291   85.09 -0.1788  0.0329  0.2117  1359.5320  0.170322 -403.190920 -403.181021 -403.180077 -403.226002  35.996 -1952.853816 -1964.417552 -1975.679456 -1818.619601
30817    gdb_30818             CCc1c(cc([nH]1)N)N       2.40728    1.246760    0.873200   1.1337   84.91 -0.1619  0.0549  0.2168  1369.7847  0.171597 -399.361086 -399.350750 -399.349806 -399.396958  37.272 -1898.759403 -1910.048290 -1921.310194 -1764.660730
30818    gdb_30819                CCc1c(cc(o1)N)N       2.20620    1.385400    0.896320   0.7391   81.66 -0.1630  0.0500  0.2130  1321.9763  0.159466 -419.237447 -419.227725 -419.226781 -419.272089  35.887 -1833.445756 -1844.231381 -1854.900289 -1705.312811
30819    gdb_30820             CCc1c(cc([nH]1)O)N       2.35202    1.274830    0.875060   1.0937   80.44 -0.1570  0.0634  0.2204  1339.7694  0.158837 -419.239872 -419.229706 -419.228762 -419.275372  36.776 -1834.967465 -1845.474476 -1856.143384 -1707.372923
30820    gdb_30821                CCc1c(nc(o1)C)N       2.30615    1.356930    0.906690   1.4468   80.76 -0.1886  0.0182  0.2068  1328.6675  0.158994 -419.260325 -419.250586 -419.249641 -419.295479  34.783 -1847.801907 -1858.576864 -1869.245145 -1719.990246
30821    gdb_30822                CCc1c(nc(o1)N)N       2.32725    1.375540    0.912990   0.7342   77.11 -0.1743  0.0407  0.2150  1289.9368  0.148474 -435.311615 -435.302237 -435.301293 -435.345948  34.522 -1731.382672 -1741.494980 -1751.570892 -1609.433201
30822    gdb_30823             CCc1c(nc([nH]1)O)N       2.48494    1.274360    0.892120   1.6498   76.00 -0.1695  0.0541  0.2236  1305.9804  0.148408 -435.315698 -435.306180 -435.305236 -435.350284  34.758 -1733.944791 -1743.969248 -1754.045160 -1612.154080
30823    gdb_30824                CCc1c(nc(o1)O)N       2.34310    1.377500    0.915050   1.5902   72.37 -0.1857  0.0365  0.2222  1265.8304  0.136333 -455.189109 -455.180086 -455.179142 -455.223220  33.018 -1666.779993 -1676.226514 -1685.709430 -1551.428779
30824    gdb_30825             CCc1c(cc([nH]1)C)O       2.37646    1.255450    0.873550   1.6773   85.07 -0.1719  0.0486  0.2205  1380.6146  0.169909 -403.195900 -403.185670 -403.184726 -403.231499  36.759 -1955.978811 -1967.334841 -1978.596745 -1822.069018
30825    gdb_30826                CCc1c(cc(o1)C)O       2.24449    1.354560    0.894600   1.7314   81.10 -0.1877  0.0278  0.2155  1338.0548  0.157593 -423.068555 -423.058715 -423.057771 -423.103673  35.170 -1888.339616 -1899.051822 -1909.720730 -1760.865555
30826    gdb_30827             CCc1c(cc([nH]1)N)O       2.38151    1.266670    0.876420   2.1067   80.98 -0.1662  0.0546  0.2208  1345.7794  0.159007 -419.240130 -419.229997 -419.229053 -419.275608  36.471 -1835.129363 -1845.657081 -1856.325989 -1707.521015
30827    gdb_30828                CCc1c(cc(o1)N)O       2.26655    1.366720    0.899890   2.4617   77.60 -0.1693  0.0457  0.2151  1300.6028  0.146661 -439.115053 -439.105337 -439.104393 -439.149867  35.128 -1768.913358 -1778.814195 -1788.890107 -1647.625908
30828    gdb_30829             CCc1c(cc([nH]1)O)O       2.39891    1.270630    0.878690   1.8421   76.41 -0.1649  0.0651  0.2300  1317.1189  0.146267 -439.118701 -439.108722 -439.107778 -439.153797  35.885 -1771.202511 -1780.938313 -1791.014225 -1650.092019
30829    gdb_30830             CCc1c(nc([nH]1)C)O       2.43763    1.274460    0.889120   2.7690   80.75 -0.1835  0.0348  0.2183  1346.3535  0.159113 -419.267522 -419.257786 -419.256841 -419.302885  34.972 -1852.318089 -1863.094929 -1873.763209 -1724.637578
30830    gdb_30831                CCc1c(nc(o1)C)O       2.32203    1.363620    0.910480   0.9182   76.81 -0.2016  0.0118  0.2134  1305.5599  0.146702 -439.140569 -439.131166 -439.130221 -439.175312  33.571 -1784.924878 -1795.022125 -1805.097409 -1663.592875
30831    gdb_30832             CCc1c(nc([nH]1)N)O       2.46422    1.287360    0.895920   2.8698   76.85 -0.1712  0.0487  0.2200  1306.8813  0.148438 -435.315852 -435.306384 -435.305440 -435.350250  34.780 -1734.041428 -1744.097260 -1754.173172 -1612.132744
30832    gdb_30833                CCc1c(nc(o1)N)O       2.34953    1.379330    0.917070   2.0697   73.12 -0.1844  0.0362  0.2206  1267.0811  0.136159 -455.191896 -455.182835 -455.181890 -455.225833  33.360 -1668.528861 -1677.951536 -1687.433824 -1553.068460
30833    gdb_30834             CCc1c(nc([nH]1)O)O       2.46759    1.293760    0.895970   1.5553   72.02 -0.1783  0.0553  0.2337  1282.1446  0.136122 -455.196953 -455.187803 -455.186859 -455.231092  33.619 -1671.702174 -1681.069001 -1690.551917 -1556.368530
30834    gdb_30835                CCc1c(nc(o1)O)O       2.37034    1.378780    0.919160   1.1206   68.39 -0.1978  0.0313  0.2290  1243.3292  0.123998 -475.068854 -475.060132 -475.059188 -475.102594  31.845 -1603.589837 -1612.336685 -1621.226605 -1494.743381
30835    gdb_30836               Cc1cc([nH]c1NC)C       2.49748    1.245460    0.886680   1.1227   88.97 -0.1765  0.0543  0.2308  1387.2547  0.182258 -383.310875 -383.300553 -383.299609 -383.346453  37.099 -2015.855720 -2028.042572 -2039.897472 -1875.195185
30836    gdb_30837                  Cc1cc(oc1NC)C       2.16743    1.435510    0.895780   1.1198   86.22 -0.1702  0.0418  0.2120  1349.1889  0.169880 -403.185531 -403.175501 -403.174557 -403.220822  35.780 -1949.472170 -1960.953702 -1972.215606 -1815.369104
30837    gdb_30838                  Cc1cc(oc1NC)N       2.31802    1.378120    0.913080   1.6070   81.72 -0.1751  0.0436  0.2187  1307.7977  0.159032 -419.232455 -419.222733 -419.221788 -419.267033  35.505 -1830.313231 -1841.098856 -1851.767136 -1702.140125
30838    gdb_30839               Cc1cc([nH]c1NC)O       2.56162    1.248780    0.891530   0.2300   80.21 -0.1685  0.0645  0.2330  1323.6747  0.158728 -419.233652 -419.223676 -419.222732 -419.268752  36.144 -1831.064359 -1841.690597 -1852.359505 -1703.218813
30839    gdb_30840                  Cc1cc(oc1NC)O       2.32037    1.381320    0.913000   1.6912   76.83 -0.1878  0.0389  0.2267  1283.8401  0.146473 -439.110735 -439.101234 -439.100290 -439.145111  34.487 -1766.203774 -1776.239526 -1786.315438 -1644.641476
30840    gdb_30841                Cc1c(oc(n1)C)NC       2.24824    1.435660    0.911520   2.1961   81.81 -0.1865  0.0269  0.2135  1316.7793  0.158511 -419.251070 -419.241224 -419.240280 -419.286278  34.603 -1841.994311 -1852.702125 -1863.371033 -1714.216536
30841    gdb_30842                Cc1c(oc(n1)N)NC       2.39444    1.390000    0.929530   2.3590   77.11 -0.1953  0.0353  0.2306  1274.5817  0.147937 -435.303285 -435.293894 -435.292950 -435.337500  34.215 -1726.155522 -1736.259672 -1746.335584 -1604.132005
30842    gdb_30843             Cc1c([nH]c(n1)O)NC       2.61632    1.274590    0.910710   1.7269   75.80 -0.1856  0.0553  0.2409  1287.1864  0.148052 -435.305753 -435.296294 -435.295350 -435.340315  34.321 -1727.704214 -1737.765694 -1747.841606 -1605.898442
30843    gdb_30844                Cc1c(oc(n1)O)NC       2.40776    1.392230    0.931120   0.8895   72.45 -0.2111  0.0297  0.2408  1250.9872  0.135779 -455.181527 -455.172481 -455.171537 -455.215558  32.700 -1662.022220 -1671.454308 -1680.937224 -1546.620805
30844    gdb_30845                Cc1cc(c(o1)NC)N       2.31845    1.377990    0.908470   0.9253   81.81 -0.1798  0.0325  0.2123  1316.6025  0.159304 -419.231236 -419.221605 -419.220661 -419.265724  35.204 -1829.548298 -1840.391026 -1851.059934 -1701.318716
30845    gdb_30846                CNc1c(cc(o1)N)N       2.34366    1.388390    0.913330   0.7787   78.53 -0.1638  0.0500  0.2138  1280.0663  0.148449 -435.278172 -435.268718 -435.267774 -435.312225  35.113 -1710.396889 -1720.461506 -1730.537418 -1588.271715
30846    gdb_30847                Cc1nc(c(o1)NC)N       2.29212    1.442570    0.915490   1.1989   78.16 -0.1835  0.0272  0.2107  1286.4591  0.148008 -435.297764 -435.288184 -435.287240 -435.332412  33.984 -1722.691045 -1732.676596 -1742.752508 -1600.939239
30847    gdb_30848                CNc1c(nc(o1)N)N       2.37205    1.430610    0.928030   0.6793   73.91 -0.1739  0.0448  0.2187  1246.7897  0.137481 -451.347182 -451.337930 -451.336985 -451.381233  33.615 -1605.097113 -1614.399307 -1623.881595 -1489.348058
30848    gdb_30849             CNc1c(nc([nH]1)O)N       2.80550    1.244060    0.910080   1.5667   72.21 -0.1697  0.0553  0.2250  1263.3005  0.137111 -451.352172 -451.342787 -451.341843 -451.386390  34.224 -1608.228383 -1617.447118 -1626.930034 -1492.584122
30849    gdb_30850                CNc1c(nc(o1)O)N       2.45550    1.394430    0.932110   1.3181   69.39 -0.1866  0.0381  0.2247  1223.9567  0.125271 -471.229558 -471.220811 -471.219867 -471.262994  32.322 -1543.557933 -1552.288466 -1561.178386 -1434.160524
30850    gdb_30851             Cc1cc(c([nH]1)NC)O       2.76286    1.210780    0.893980   0.9789   81.18 -0.1731  0.0516  0.2247  1336.3338  0.158785 -419.232453 -419.222375 -419.221431 -419.267941  36.046 -1830.311976 -1840.874208 -1851.543116 -1702.709903
30851    gdb_30852                Cc1cc(c(o1)NC)O       2.27844    1.408690    0.905010   0.8161   78.57 -0.1697  0.0363  0.2060  1296.9677  0.146370 -439.104898 -439.095157 -439.094213 -439.139899  34.621 -1762.541004 -1772.426153 -1782.502065 -1641.370899
30852    gdb_30853             CNc1c(cc([nH]1)N)O       2.75830    1.222330    0.898240   1.7759   77.09 -0.1655  0.0588  0.2243  1300.2171  0.147842 -435.276420 -435.266427 -435.265483 -435.311712  35.845 -1709.297493 -1719.023882 -1729.099794 -1587.949803
30853    gdb_30854                CNc1c(cc(o1)N)O       2.60071    1.298840    0.914670   2.2449   74.12 -0.1669  0.0482  0.2151  1266.1663  0.135142 -455.150636 -455.140881 -455.139937 -455.185945  34.801 -1642.637839 -1651.625023 -1661.107939 -1528.038381
30854    gdb_30855             CNc1c(cc([nH]1)O)O       2.81101    1.219100    0.897410   1.7206   72.46 -0.1656  0.0673  0.2329  1273.5635  0.135126 -455.154925 -455.145108 -455.144164 -455.189756  35.235 -1645.329226 -1654.277504 -1663.760420 -1530.429818
30855    gdb_30856             Cc1[nH]c(c(n1)O)NC       2.86880    1.226150    0.911680   1.9188   76.84 -0.1860  0.0372  0.2232  1300.7667  0.147965 -435.303620 -435.293996 -435.293052 -435.339072  34.256 -1726.365738 -1736.323678 -1746.399590 -1605.118449
30856    gdb_30857                Cc1nc(c(o1)NC)O       2.46579    1.363610    0.924950   0.5796   73.97 -0.1863  0.0166  0.2029  1267.8749  0.135251 -455.175969 -455.166529 -455.165585 -455.210811  33.256 -1658.534525 -1667.719374 -1677.202290 -1543.642020
30857    gdb_30858             CNc1c(nc([nH]1)N)O       2.88089    1.238430    0.916320   2.1611   73.01 -0.1725  0.0525  0.2250  1263.6092  0.137274 -451.351897 -451.342553 -451.341609 -451.386244  34.119 -1608.055818 -1617.300281 -1626.783197 -1492.492506
30858    gdb_30859                CNc1c(nc(o1)N)O       2.45216    1.390730    0.932930   2.5533   70.01 -0.1868  0.0363  0.2231  1228.9222  0.124730 -471.228730 -471.219773 -471.218829 -471.262429  32.910 -1543.038356 -1551.637112 -1560.527032 -1433.805982
30859    gdb_30860             CNc1c(nc([nH]1)O)O       2.92011    1.239130    0.918170   0.6740   68.15 -0.1806  0.0577  0.2382  1236.4979  0.124958 -471.233022 -471.224013 -471.223069 -471.267067  32.939 -1545.731625 -1554.297750 -1563.187670 -1436.716368
30860    gdb_30861                CNc1c(nc(o1)O)O       2.48087    1.386850    0.934800   0.7842   65.40 -0.2007  0.0310  0.2317  1205.6194  0.112577 -491.106135 -491.097533 -491.096589 -491.139596  31.379 -1478.379829 -1486.312797 -1494.609721 -1375.735671
30861    gdb_30862               Cc1cc([nH]c1OC)C       2.58116    1.263420    0.900810   1.9724   84.95 -0.1818  0.0534  0.2352  1350.6141  0.169496 -403.185183 -403.174980 -403.174036 -403.220661  36.187 -1949.253797 -1960.626770 -1971.888674 -1815.268075
30862    gdb_30863                  Cc1cc(oc1OC)C       2.26252    1.437680    0.915570   1.1561   81.40 -0.1894  0.0345  0.2239  1311.1493  0.157341 -423.060780 -423.050945 -423.050001 -423.096058  34.619 -1883.460733 -1894.176077 -1904.844985 -1756.087074
30863    gdb_30864               Cc1cc([nH]c1OC)N       2.58412    1.277510    0.905870   2.2083   80.84 -0.1725  0.0578  0.2303  1313.1994  0.158672 -419.229203 -419.219159 -419.218215 -419.264385  35.866 -1828.272572 -1838.856139 -1849.525047 -1700.478481
30864    gdb_30865                  Cc1cc(oc1OC)N       2.27575    1.445510    0.917970   1.8708   77.26 -0.1896  0.0340  0.2236  1278.5367  0.146247 -439.105398 -439.095598 -439.094654 -439.140793  34.377 -1762.854759 -1772.702885 -1782.778797 -1641.931892
30865    gdb_30866               Cc1cc([nH]c1OC)O       2.57509    1.287840    0.906790   1.3222   76.28 -0.1717  0.0667  0.2383  1285.8747  0.146006 -439.107586 -439.097743 -439.096799 -439.142383  35.221 -1764.227748 -1774.048892 -1784.124804 -1642.929631
30866    gdb_30867             Cc1c([nH]c(n1)C)OC       2.62942    1.285670    0.918090   3.3787   80.57 -0.1979  0.0410  0.2389  1315.3505  0.158135 -419.248770 -419.238787 -419.237843 -419.284254  34.889 -1840.551040 -1851.172885 -1861.841793 -1712.946458
30867    gdb_30868                Cc1c(oc(n1)C)OC       2.33762    1.442260    0.932390   2.2009   77.04 -0.2082  0.0191  0.2273  1278.6269  0.145894 -439.125198 -439.115536 -439.114592 -439.160358  33.467 -1775.279437 -1785.214159 -1795.290071 -1654.209105
30868    gdb_30869                Cc1c(oc(n1)N)OC       2.41117    1.436620    0.943380   1.8087   73.26 -0.1910  0.0388  0.2298  1239.0199  0.135481 -455.175605 -455.166360 -455.165416 -455.209777  33.101 -1658.306112 -1667.613325 -1677.096241 -1542.993175
30869    gdb_30870             Cc1c([nH]c(n1)O)OC       2.63679    1.312480    0.926580   2.2518   72.04 -0.1905  0.0573  0.2478  1249.6665  0.135299 -455.178983 -455.169665 -455.168721 -455.213291  33.373 -1660.425837 -1669.687242 -1679.170158 -1545.198242
30870    gdb_30871                Cc1c(oc(n1)O)OC       2.42533    1.439440    0.945210   1.3528   68.61 -0.2046  0.0349  0.2395  1215.1124  0.123279 -475.053464 -475.044557 -475.043613 -475.087430  31.662 -1593.932473 -1602.563232 -1611.453152 -1485.227834
30871    gdb_30872             Cc1cc(c([nH]1)OC)N       2.68380    1.258310    0.908150   1.1713   81.38 -0.1638  0.0546  0.2184  1318.0245  0.158578 -419.228278 -419.218118 -419.217174 -419.263902  36.074 -1827.692126 -1838.202902 -1848.871810 -1700.175395
30872    gdb_30873                Cc1cc(c(o1)OC)N       2.39245    1.396820    0.925150   0.1989   77.77 -0.1767  0.0349  0.2116  1280.1652  0.146651 -439.103307 -439.093722 -439.092778 -439.137917  34.296 -1761.542637 -1771.525678 -1781.601590 -1640.127176
30873    gdb_30874             COc1c(cc([nH]1)N)N       2.57889    1.292060    0.908960   1.8954   77.18 -0.1622  0.0610  0.2232  1285.4478  0.147583 -435.271200 -435.261122 -435.260177 -435.306646  35.806 -1706.021896 -1715.694947 -1725.770232 -1584.770842
30874    gdb_30875                COc1c(cc(o1)N)N       2.44449    1.397500    0.932350   1.4433   74.03 -0.1617  0.0526  0.2143  1242.4018  0.135691 -455.148667 -455.139181 -455.138237 -455.183046  34.242 -1641.402274 -1650.558258 -1660.041174 -1526.219232
30875    gdb_30876             COc1c(cc([nH]1)O)N       2.64332    1.289860    0.913930   0.5938   72.67 -0.1586  0.0676  0.2262  1253.5503  0.135229 -455.150466 -455.140773 -455.139829 -455.184905  35.009 -1642.531163 -1651.557252 -1661.040168 -1527.385771
30876    gdb_30877             Cc1[nH]c(c(n1)N)OC       3.02526    1.235250    0.917060   1.8419   77.22 -0.1779  0.0438  0.2217  1286.5492  0.147687 -435.295413 -435.285632 -435.284687 -435.330635  34.444 -1721.215771 -1731.075193 -1741.150477 -1599.824155
30877    gdb_30878                Cc1nc(c(o1)OC)N       2.41675    1.426010    0.938630   2.6335   73.79 -0.1844  0.0199  0.2042  1249.3039  0.135131 -455.169715 -455.160260 -455.159316 -455.204357  33.237 -1654.610084 -1663.785520 -1673.268436 -1539.592076
30878    gdb_30879                COc1c(nc(o1)N)N       2.47234    1.429410    0.946800   1.7485   69.90 -0.1722  0.0430  0.2151  1211.3512  0.124711 -471.220473 -471.211404 -471.210460 -471.254285  32.896 -1537.857014 -1546.385489 -1555.275409 -1428.695548
30879    gdb_30880             COc1c(nc([nH]1)O)N       2.64956    1.326670    0.931400   2.6366   68.66 -0.1685  0.0609  0.2294  1220.4471  0.124338 -471.223509 -471.214256 -471.213312 -471.257608  33.323 -1539.762131 -1548.175145 -1557.065065 -1430.780761
30880    gdb_30881                COc1c(nc(o1)O)N       2.49136    1.430570    0.948730   2.4219   65.30 -0.1832  0.0396  0.2228  1187.5482  0.112484 -491.098072 -491.089339 -491.088395 -491.131681  31.460 -1473.320223 -1481.170989 -1489.467913 -1370.768938
30881    gdb_30882             Cc1cc(c([nH]1)OC)O       2.61658    1.279170    0.908180   2.8579   77.18 -0.1746  0.0488  0.2234  1298.0775  0.146107 -439.105287 -439.095450 -439.094506 -439.140298  35.065 -1762.785105 -1772.610014 -1782.685926 -1641.621275
30882    gdb_30883                Cc1cc(c(o1)OC)O       2.39577    1.402420    0.924500   1.5645   73.58 -0.1858  0.0298  0.2156  1260.1642  0.134129 -458.979969 -458.970650 -458.969706 -459.014321  33.297 -1696.417871 -1705.679276 -1715.162192 -1581.578076
30883    gdb_30884             COc1c(cc([nH]1)N)O       2.61515    1.290910    0.910770   1.9715   72.93 -0.1709  0.0553  0.2262  1264.2119  0.135095 -455.149482 -455.139631 -455.138687 -455.184989  34.783 -1641.913694 -1650.840637 -1660.323553 -1527.438482
30884    gdb_30885                COc1c(cc(o1)N)O       2.44808    1.402680    0.931670   2.5559   69.90 -0.1686  0.0476  0.2162  1222.8230  0.123184 -475.025271 -475.016059 -475.015115 -475.059357  33.239 -1576.241112 -1584.680481 -1593.570401 -1467.611774
30885    gdb_30886             COc1c(cc([nH]1)O)O       2.62756    1.299590    0.914450   1.5778   68.55 -0.1668  0.0604  0.2272  1233.6666  0.122681 -475.027702 -475.018258 -475.017314 -475.061944  34.021 -1577.766586 -1586.060373 -1594.950293 -1469.235140
30886    gdb_30887             Cc1[nH]c(c(n1)O)OC       3.12653    1.232970    0.914500   2.1832   73.58 -0.1765  0.0394  0.2160  1267.4361  0.135186 -455.175138 -455.165625 -455.164681 -455.210003  33.570 -1658.013065 -1667.152106 -1676.635022 -1543.134992
30887    gdb_30888                Cc1nc(c(o1)OC)O       2.49090    1.401330    0.943920   1.8491   69.74 -0.1996  0.0118  0.2114  1229.4557  0.122645 -475.047852 -475.038632 -475.037688 -475.082529  32.092 -1590.410893 -1598.845241 -1607.735161 -1482.152413
30888    gdb_30889             COc1c(nc([nH]1)N)O       3.10614    1.248870    0.922550   1.9939   69.38 -0.1661  0.0526  0.2187  1228.4814  0.124417 -471.222543 -471.213207 -471.212263 -471.256884  33.396 -1539.155958 -1547.516888 -1556.406808 -1430.326444
30889    gdb_30890                COc1c(nc(o1)N)O       2.54346    1.408350    0.951680   2.1309   65.88 -0.1835  0.0362  0.2197  1191.2674  0.112105 -491.098825 -491.089922 -491.088978 -491.132755  31.873 -1473.792738 -1481.536826 -1489.833750 -1371.442882
30890    gdb_30891             COc1c(nc([nH]1)O)O       3.06933    1.259050    0.928110   1.4322   64.47 -0.1740  0.0602  0.2342  1200.1993  0.112030 -491.103509 -491.094482 -491.093538 -491.137691  32.264 -1476.731990 -1484.398267 -1492.695191 -1374.540267
30891    gdb_30892                COc1c(nc(o1)O)O       2.56295    1.409450    0.953690   1.7558   61.29 -0.1963  0.0319  0.2282  1167.4835  0.099870 -510.975804 -510.967233 -510.966289 -511.009505  30.430 -1408.866892 -1415.930760 -1423.634688 -1313.110901
30892    gdb_30893             c1c(c([nH]c1O)CO)N       2.32352    1.305760    0.877770   2.2913   73.78 -0.1695  0.0499  0.2195  1281.9230  0.136078 -455.163792 -455.154266 -455.153321 -455.198238  34.996 -1650.893348 -1660.024231 -1669.506520 -1535.752349
30893    gdb_30894           C(c1c(nc([nH]1)O)N)O       2.39375    1.336970    0.891170   1.5912   70.05 -0.1743  0.0422  0.2166  1248.9962  0.125191 -471.236631 -471.227562 -471.226618 -471.270846  33.160 -1547.996305 -1556.524779 -1565.414699 -1439.087725
30894    gdb_30895             c1c(c([nH]c1N)CO)N       2.28740    1.314480    0.876490   2.5893   78.75 -0.1646  0.0447  0.2094  1307.2288  0.148773 -435.285194 -435.275539 -435.274595 -435.319683  35.745 -1714.803257 -1724.741744 -1734.817656 -1592.951677
30895    gdb_30896                c1c(c(oc1N)CO)N       3.03479    1.193960    0.892510   3.4489   74.70 -0.1692  0.0364  0.2056  1269.5889  0.136729 -455.159914 -455.150785 -455.149841 -455.193662  34.126 -1648.459868 -1657.839872 -1667.322788 -1532.880868
30896    gdb_30897             c1c(c([nH]c1N)CO)O       2.35341    1.294020    0.876600   3.3743   74.15 -0.1719  0.0437  0.2157  1289.1348  0.135873 -455.163219 -455.153469 -455.152525 -455.198145  35.110 -1650.533785 -1659.524107 -1669.007023 -1535.693991
30897    gdb_30898                c1c(c(oc1N)CO)O       3.29949    1.185120    0.894590   2.8990   70.22 -0.1762  0.0335  0.2097  1242.2721  0.124675 -475.038587 -475.029910 -475.028965 -475.071860  32.458 -1584.597022 -1593.372108 -1602.261400 -1475.457519
30898    gdb_30899              C(c1c(nc(o1)N)N)O       3.10109    1.220630    0.913100   3.0652   69.98 -0.1800  0.0299  0.2099  1231.5017  0.125618 -471.232925 -471.224104 -471.223160 -471.266458  32.818 -1545.670756 -1554.354853 -1563.244773 -1436.334216
30899    gdb_30900           C(c1c(nc([nH]1)N)O)O       2.41040    1.323760    0.892980   2.6283   69.97 -0.1814  0.0366  0.2181  1251.8660  0.125530 -471.239358 -471.230403 -471.229458 -471.273106  33.106 -1549.707522 -1558.307532 -1567.196825 -1440.505895
30900    gdb_30901              C(c1c(nc(o1)N)O)O       2.46378    1.341180    0.916570   2.8759   66.23 -0.1970  0.0228  0.2198  1218.3078  0.112964 -491.112643 -491.103956 -491.103012 -491.146115  31.904 -1482.463657 -1490.343288 -1498.640212 -1379.826403
30901    gdb_30902      NC1=C(C[NH3+])OC([O-])=C1       3.62800    0.828050    0.688950   9.1141   80.47 -0.2186 -0.0395  0.1791  1600.6566  0.132933 -455.196384 -455.185660 -455.184715 -455.233768  37.370 -1671.345121 -1679.724249 -1689.206537 -1558.047744
30902    gdb_30903      NC1=CC([O-])=C(C[NH3+])O1       3.80829    0.856370    0.701900   4.8430   80.32 -0.2243 -0.0441  0.1802  1577.8180  0.132783 -455.178157 -455.167510 -455.166566 -455.214232  37.748 -1659.907515 -1668.334960 -1677.817876 -1545.788728
30903    gdb_30904      [NH3+]CC1=C(O)N=C([O-])O1       2.02183    1.215660    0.762230   3.4097   69.76 -0.2651 -0.0750  0.1901  1425.9945  0.109318 -491.132310 -491.122044 -491.121100 -491.168925  34.718 -1494.804877 -1501.693670 -1509.990594 -1394.139883
30904    gdb_30905             c1c(c([nH]c1O)CO)O       2.31525    1.319580    0.876800   3.3507   69.50 -0.1758  0.0485  0.2243  1261.5996  0.123377 -475.042058 -475.032602 -475.031658 -475.076545  34.167 -1586.775106 -1595.061362 -1603.951282 -1478.397399
30905    gdb_30906           C(c1c(nc([nH]1)O)O)O       2.43972    1.320350    0.895170   1.7748   65.06 -0.1903  0.0392  0.2296  1226.7387  0.113200 -491.119824 -491.111163 -491.110219 -491.153391  31.894 -1486.969799 -1494.865745 -1503.162669 -1384.392158
30906    gdb_30907                  CCc1c(ccn1C)C       1.87207    1.752420    0.984750   1.8294   90.99 -0.1871  0.0490  0.2361  1285.3937  0.193779 -367.261739 -367.251502 -367.250558 -367.297347  36.919 -2133.626609 -2146.755980 -2159.203876 -1986.607525
30907    gdb_30908                  CCc1c(ncn1C)C       1.93822    1.723230    0.990660   3.6623   86.45 -0.2026  0.0380  0.2406  1262.9637  0.182632 -383.325546 -383.315552 -383.314608 -383.360889  35.570 -2025.061904 -2037.454580 -2049.309480 -1884.253905
30908    gdb_30909                  CCc1c(ccn1C)N       1.89101    1.764600    0.984890   1.5052   87.61 -0.1691  0.0479  0.2169  1258.2893  0.182746 -383.305680 -383.295454 -383.294509 -383.341314  36.823 -2012.595811 -2024.842904 -2036.697176 -1871.970416
30909    gdb_30910                  CCc1c(ncn1C)N       1.95552    1.736310    0.990440   3.1189   83.23 -0.1791  0.0367  0.2158  1236.4357  0.171918 -399.373263 -399.363465 -399.362520 -399.408124  35.271 -1906.400580 -1918.027067 -1929.288343 -1771.667495
30910    gdb_30911                  CCc1c(ccn1C)O       1.90847    1.767110    0.991770   1.5457   83.59 -0.1763  0.0483  0.2245  1233.9863  0.170271 -403.184730 -403.174769 -403.173824 -403.219902  35.940 -1948.969535 -1960.494366 -1971.755642 -1814.791796
30911    gdb_30912                  CCc1c(ncn1C)O       1.98266    1.732800    0.997670   2.9756   79.17 -0.1881  0.0338  0.2218  1212.1004  0.159693 -419.254995 -419.245561 -419.244617 -419.289558  34.094 -1844.457284 -1855.423631 -1866.092539 -1716.274766
30912    gdb_30913                  Cc1ccn(c1CO)C       2.06348    1.659000    0.986080   0.7937   84.23 -0.1993  0.0318  0.2311  1233.6545  0.170980 -403.185748 -403.176021 -403.175076 -403.220508  35.308 -1949.608340 -1961.280007 -1972.541284 -1815.172066
30913    gdb_30914                  Cn1ccc(c1CO)N       2.08826    1.666700    0.989240   1.3067   81.12 -0.1775  0.0334  0.2109  1203.5429  0.159907 -419.229853 -419.220241 -419.219296 -419.264156  35.277 -1828.680453 -1839.535103 -1850.203384 -1700.334782
30914    gdb_30915                  Cn1ccc(c1CO)O       2.08421    1.686490    0.993650   1.9929   76.68 -0.1880  0.0326  0.2206  1180.5032  0.147526 -439.109116 -439.099727 -439.098782 -439.143157  34.292 -1765.187837 -1775.293870 -1785.369154 -1643.415323
30915    gdb_30916                Cc1c(n(cn1)C)CO       2.12827    1.645120    0.994230   1.9787   79.55 -0.2147  0.0221  0.2368  1209.0873  0.159758 -419.249006 -419.239500 -419.238556 -419.283523  33.984 -1840.699133 -1851.620299 -1862.289207 -1712.487749
30916    gdb_30917                  Cn1cnc(c1CO)N       2.15896    1.649310    0.996010   1.6957   76.55 -0.1872  0.0225  0.2097  1180.2392  0.148984 -435.296856 -435.287570 -435.286626 -435.330824  33.780 -1722.121267 -1732.291305 -1742.367217 -1599.942755
30917    gdb_30918                  Cn1cnc(c1CO)O       2.16737    1.661420    1.001990   1.7741   72.17 -0.2001  0.0200  0.2201  1156.4323  0.136879 -455.178988 -455.170076 -455.169132 -455.212604  32.453 -1660.428975 -1669.945149 -1679.428065 -1544.767143
30918    gdb_30919                  Cc1ccn(c1NC)C       1.90491    1.823640    1.006380   2.6137   87.76 -0.1847  0.0477  0.2325  1244.0900  0.182356 -383.298553 -383.288389 -383.287445 -383.333812  36.483 -2008.123554 -2020.409553 -2032.264453 -1867.262844
30919    gdb_30920                  CNc1c(ccn1C)O       1.91855    1.871230    1.011830   0.5687   80.10 -0.1759  0.0491  0.2249  1192.7030  0.159026 -419.223044 -419.213118 -419.212174 -419.258481  35.352 -1824.407744 -1835.065357 -1845.734265 -1696.773668
30920    gdb_30921                  CNc1c(ncn1C)O       1.94076    1.876770    1.017640   2.2384   75.57 -0.1885  0.0345  0.2231  1171.5412  0.148408 -435.292508 -435.283052 -435.282107 -435.327431  33.528 -1719.392858 -1729.456220 -1739.531504 -1597.813617
30921    gdb_30922                  Cc1ccn(c1OC)C       1.95679    1.868860    1.023170   2.0203   83.73 -0.1869  0.0512  0.2380  1209.1842  0.169797 -403.175395 -403.165325 -403.164381 -403.210817  35.451 -1943.111739 -1954.568171 -1965.830075 -1809.090877
30922    gdb_30923                Cc1c(n(cn1)C)OC       1.99637    1.857950    1.029230   3.7391   79.30 -0.2029  0.0385  0.2414  1187.7552  0.158543 -419.237089 -419.227170 -419.226226 -419.272650  34.109 -1833.221108 -1843.883113 -1854.552021 -1705.664843
30923    gdb_30924                  Cn1ccc(c1OC)N       1.96574    1.900310    1.029910   1.1933   80.22 -0.1664  0.0529  0.2194  1177.7239  0.158915 -419.218606 -419.208600 -419.207656 -419.254105  35.293 -1821.622859 -1832.230271 -1842.899179 -1694.027689
30924    gdb_30925                  Cn1cnc(c1OC)N       2.06670    1.852570    1.025920   2.3134   75.89 -0.1804  0.0425  0.2230  1160.8177  0.148094 -435.284296 -435.274627 -435.273682 -435.319457  33.694 -1714.239754 -1724.169456 -1734.244741 -1592.809860
30925    gdb_30926                  Cn1ccc(c1OC)O       1.98574    1.886040    1.030970   3.0249   75.93 -0.1791  0.0476  0.2266  1157.5273  0.146482 -439.095453 -439.085807 -439.084863 -439.130274  34.238 -1756.614182 -1766.558944 -1776.634856 -1635.331125
30926    gdb_30927                  Cn1cnc(c1OC)O       2.11432    1.846340    1.020430   2.4444   72.12 -0.1807  0.0389  0.2196  1142.1780  0.135624 -455.164235 -455.154844 -455.153900 -455.199031  32.801 -1651.171334 -1660.386931 -1669.869847 -1536.249964
30927    gdb_30928              CC1=C(CN)NC(=N)O1       2.43007    1.313390    0.905390   2.5826   77.74 -0.1890  0.0277  0.2167  1290.6624  0.148281 -435.292559 -435.283205 -435.282261 -435.326789  34.181 -1719.424861 -1729.552228 -1739.628140 -1597.410756
30928    gdb_30929              CC1=C(CO)NC(=N)O1       2.31379    1.392010    0.903830   4.6845   74.84 -0.1875  0.0215  0.2090  1263.3807  0.135516 -455.170706 -455.161601 -455.160657 -455.204685  33.208 -1655.231945 -1664.627010 -1674.109926 -1539.797899
30929    gdb_30930         Cc1c([nH]c(=O)[nH]1)CO       2.28810    1.358670    0.891300   4.3400   73.06 -0.1925  0.0265  0.2190  1269.7045  0.136460 -455.207970 -455.198846 -455.197902 -455.242018  33.251 -1678.615440 -1687.998582 -1697.481498 -1563.224693
30930    gdb_30931            Cc1c([nH]c(=O)o1)CO       2.33658    1.369940    0.902790   4.5423   68.87 -0.2138  0.0137  0.2275  1243.5008  0.123957 -475.081678 -475.072860 -475.071916 -475.115535  31.801 -1611.637012 -1620.323619 -1629.213539 -1502.863975
30931    gdb_30932              CC1=C(CO)OC(=N)N1       3.03355    1.215300    0.895290   2.5860   74.11 -0.1892  0.0229  0.2121  1263.8838  0.135637 -455.170651 -455.161498 -455.160554 -455.204711  33.315 -1655.197432 -1664.562376 -1674.045292 -1539.814215
30932    gdb_30933              CC1=C(CO)OC(=N)O1       3.10451    1.233830    0.904550   3.2905   69.53 -0.2148  0.0151  0.2299  1236.8554  0.123443 -475.043203 -475.034519 -475.033575 -475.076850  31.539 -1587.493604 -1596.264297 -1605.154217 -1478.588789
30933    gdb_30934            Cc1c(oc(=O)[nH]1)CO       3.06220    1.212990    0.895230   4.0519   68.44 -0.2111  0.0178  0.2289  1241.1120  0.124042 -475.079633 -475.070833 -475.069889 -475.113363  31.830 -1610.353756 -1619.051659 -1627.941579 -1501.501025
30934    gdb_30935               Cc1c(oc(=O)o1)CO       3.12747    1.230860    0.904520   4.0647   64.31 -0.2360  0.0084  0.2444  1214.9887  0.111587 -494.952172 -494.943700 -494.942756 -494.985705  30.306 -1542.641770 -1550.656943 -1558.953867 -1440.402984
30935    gdb_30936              CCC1=C(C)NC(=N)O1       2.25427    1.397850    0.914490   3.7872   81.69 -0.1827  0.0377  0.2204  1308.7399  0.158611 -419.252607 -419.242935 -419.241991 -419.287478  34.929 -1842.958792 -1853.775793 -1864.444701 -1714.969547
30936    gdb_30937         CCc1c([nH]c(=O)[nH]1)C       2.33725    1.316900    0.893920   4.2353   80.00 -0.1830  0.0448  0.2278  1323.8798  0.159457 -419.286755 -419.277156 -419.276212 -419.321342  34.933 -1864.386970 -1875.249778 -1885.918686 -1736.219512
30937    gdb_30938            CCc1c([nH]c(=O)o1)C       2.26355    1.398620    0.916000   5.0598   76.10 -0.2048  0.0316  0.2365  1286.3309  0.147110 -439.161689 -439.152444 -439.151500 -439.195990  33.397 -1798.177868 -1808.374261 -1818.450173 -1676.568506
30938    gdb_30939              CCC1=C(C)OC(=N)N1       2.37366    1.331070    0.904990   3.8921   81.50 -0.1825  0.0371  0.2196  1319.7207  0.158607 -419.252074 -419.242409 -419.241465 -419.286896  34.921 -1842.624330 -1853.445723 -1864.114631 -1714.604337
30939    gdb_30940              CCC1=C(C)OC(=N)O1       2.29833    1.411740    0.927230   4.2830   77.25 -0.2092  0.0260  0.2351  1282.1896  0.146615 -439.125927 -439.116841 -439.115896 -439.160076  33.029 -1775.736891 -1786.033059 -1796.108343 -1654.032148
30940    gdb_30941            CCc1c(oc(=O)[nH]1)C       2.37956    1.330540    0.905220   5.2169   75.88 -0.2045  0.0310  0.2356  1297.8516  0.147027 -439.161198 -439.151914 -439.150970 -439.195597  33.439 -1797.869761 -1808.041682 -1818.117594 -1676.321895
30941    gdb_30942               CCc1c(oc(=O)o1)C       2.31167    1.408600    0.927880   5.1691   71.99 -0.2301  0.0190  0.2491  1261.0823  0.134782 -459.035113 -459.026244 -459.025299 -459.069139  31.783 -1731.021227 -1740.565011 -1750.047300 -1615.976865
30942    gdb_30943         CCc1c([nH]c(=O)[nH]1)N       2.35628    1.328800    0.897330   4.9297   76.18 -0.1761  0.0497  0.2258  1294.7417  0.148464 -435.329602 -435.320098 -435.319154 -435.364030  34.683 -1742.669677 -1752.702918 -1762.778830 -1620.779818
30943    gdb_30944            CCc1c([nH]c(=O)o1)N       2.28563    1.409630    0.918720   5.5625   72.50 -0.1958  0.0396  0.2354  1257.7170  0.136230 -455.204664 -455.195593 -455.194648 -455.238690  33.064 -1676.540896 -1685.957296 -1695.439584 -1561.136343
30944    gdb_30945              CCC1=C(N)OC(=N)N1       2.42247    1.332740    0.910390   3.1341   77.52 -0.1837  0.0369  0.2206  1290.6320  0.147821 -435.298473 -435.289012 -435.288068 -435.333009  34.512 -1723.135949 -1733.196173 -1743.272085 -1601.313862
30945    gdb_30946              CCC1=C(N)OC(=N)O1       2.34772    1.411410    0.933410   4.0292   73.36 -0.2109  0.0249  0.2358  1252.7184  0.135746 -455.171542 -455.162631 -455.161687 -455.205428  32.671 -1655.756543 -1665.273344 -1674.756260 -1540.264139
30946    gdb_30947            CCc1c(oc(=O)[nH]1)N       2.43455    1.330710    0.910880   4.2606   71.92 -0.2067  0.0304  0.2371  1268.5053  0.136232 -455.207592 -455.198517 -455.197573 -455.241657  33.021 -1678.378242 -1687.792132 -1697.275048 -1562.998162
30947    gdb_30948               CCc1c(oc(=O)o1)N       2.36270    1.407830    0.934060   4.5910   68.13 -0.2327  0.0177  0.2504  1231.6077  0.123874 -475.080912 -475.072207 -475.071263 -475.114688  31.452 -1611.156340 -1619.913856 -1628.803776 -1502.332475
30948    gdb_30949              CCC1=C(O)NC(=N)O1       2.32402    1.395840    0.921370   3.0461   73.90 -0.1887  0.0374  0.2261  1258.6053  0.135283 -455.170776 -455.161693 -455.160749 -455.204730  33.399 -1655.275871 -1664.684741 -1674.167657 -1539.826137
30949    gdb_30950         CCc1c([nH]c(=O)[nH]1)O       2.40712    1.317720    0.899640   3.7758   72.13 -0.1852  0.0440  0.2291  1274.7091  0.135573 -455.205937 -455.196555 -455.195611 -455.240278  33.908 -1677.339715 -1686.560959 -1696.043875 -1562.132827
30950    gdb_30951              CCC1=C(O)OC(=N)O1       2.40247    1.399410    0.934990   3.6371   69.66 -0.2072  0.0354  0.2426  1232.5883  0.122956 -475.046007 -475.037192 -475.036248 -475.079900  31.884 -1589.253139 -1597.941628 -1606.831548 -1480.502691
30951    gdb_30952            CCc1c(oc(=O)[nH]1)O       2.49941    1.317680    0.912060   3.8425   68.17 -0.1975  0.0440  0.2416  1249.1789  0.123208 -475.083124 -475.073955 -475.073011 -475.117531  32.474 -1612.544390 -1621.010742 -1629.900662 -1504.116483
30952    gdb_30953              CNC1=C(C)NC(=N)O1       2.37908    1.404770    0.933020   3.2936   78.26 -0.1839  0.0361  0.2200  1266.6497  0.147347 -435.291508 -435.281966 -435.281022 -435.326130  34.343 -1718.765349 -1728.774745 -1738.850657 -1596.997227
30953    gdb_30954            Cc1c(oc(=O)[nH]1)NC       2.38780    1.406430    0.934770   4.4072   72.65 -0.2068  0.0299  0.2367  1243.9000  0.135769 -455.200536 -455.191382 -455.190437 -455.234739  32.842 -1673.950539 -1683.314855 -1692.797144 -1558.657055
30954    gdb_30955              CNC1=C(C)OC(=N)N1       2.44321    1.366200    0.918510   4.4089   78.44 -0.1781  0.0437  0.2218  1278.4791  0.147769 -435.287759 -435.278419 -435.277475 -435.321957  34.060 -1716.412818 -1726.548970 -1736.624882 -1594.378632
30955    gdb_30956              CNC1=C(C)OC(=N)O1       2.41031    1.424490    0.945680   3.7823   73.93 -0.2106  0.0239  0.2345  1240.6133  0.135264 -455.164283 -455.155277 -455.154333 -455.198381  32.493 -1651.201455 -1660.658643 -1670.141559 -1535.842083
30956    gdb_30957            Cc1c([nH]c(=O)o1)NC       2.46897    1.356570    0.919400   5.7087   72.82 -0.1952  0.0364  0.2316  1257.0749  0.135841 -455.196859 -455.187686 -455.186742 -455.231092  32.851 -1671.643188 -1680.995582 -1690.478498 -1556.368530
30957    gdb_30958               Cc1c(oc(=O)o1)NC       2.42358    1.421130    0.945820   4.8813   68.64 -0.2324  0.0168  0.2492  1219.9112  0.123403 -475.073467 -475.064677 -475.063732 -475.107424  31.284 -1606.484536 -1615.188713 -1624.078006 -1497.774249
30958    gdb_30959              CNC1=C(N)NC(=N)O1       2.44681    1.399570    0.938160   3.8480   74.74 -0.1777  0.0488  0.2264  1237.0877  0.137092 -451.335986 -451.326937 -451.325993 -451.369724  33.555 -1598.071523 -1607.501100 -1616.984016 -1482.126057
30959    gdb_30960            CNc1c([nH]c(=O)o1)N       2.46146    1.399800    0.940650   4.9771   69.21 -0.1945  0.0423  0.2369  1213.9147  0.125193 -471.244872 -471.236004 -471.235060 -471.278543  32.336 -1553.167606 -1561.822210 -1570.712130 -1443.917662
30960    gdb_30961              CNC1=C(N)OC(=N)N1       2.46307    1.384340    0.921010   3.7390   74.65 -0.1761  0.0494  0.2254  1249.6297  0.137196 -451.335558 -451.326471 -451.325527 -451.369398  33.530 -1597.802949 -1607.208681 -1616.691597 -1481.921489
30961    gdb_30962              CNC1=C(N)OC(=N)O1       2.34684    1.488650    0.938880   4.4634   70.95 -0.1904  0.0437  0.2341  1214.9638  0.124868 -471.209884 -471.201149 -471.200205 -471.243460  32.016 -1531.212321 -1539.950384 -1548.840304 -1421.902764
30962    gdb_30963            CNc1c(oc(=O)[nH]1)N       2.47857    1.379330    0.921110   4.8931   69.13 -0.1920  0.0422  0.2342  1228.4953  0.125315 -471.244568 -471.235679 -471.234735 -471.278330  32.293 -1552.976843 -1561.618270 -1570.508190 -1443.784002
30963    gdb_30964               CNc1c(oc(=O)o1)N       2.36195    1.483680    0.938760   5.2516   65.80 -0.2046  0.0364  0.2410  1194.7207  0.112973 -491.119334 -491.110808 -491.109864 -491.152778  30.824 -1486.662320 -1494.642979 -1502.939903 -1384.007495
30964    gdb_30965         CNc1c([nH]c(=O)[nH]1)O       2.50810    1.340770    0.916280   4.2511   68.82 -0.1762  0.0462  0.2224  1232.1918  0.124399 -471.240476 -471.231185 -471.230241 -471.274727  33.350 -1550.409077 -1558.798244 -1567.688164 -1441.523087
30965    gdb_30966            CNc1c([nH]c(=O)o1)O       2.37669    1.441410    0.930450   5.2784   65.67 -0.1885  0.0378  0.2263  1200.2594  0.112073 -491.115175 -491.106298 -491.105353 -491.148972  31.840 -1484.052510 -1491.812914 -1500.109210 -1381.619196
30966    gdb_30967              CNC1=C(O)OC(=N)N1       2.55290    1.360760    0.929460   3.6188   70.32 -0.1780  0.0498  0.2278  1226.1172  0.124296 -471.207701 -471.198738 -471.197794 -471.241518  32.775 -1529.842469 -1538.437460 -1547.327380 -1420.684141
30967    gdb_30968              CNC1=C(O)OC(=N)O1       2.47738    1.420820    0.949090   2.9041   66.44 -0.2054  0.0398  0.2452  1196.0192  0.111311 -491.082848 -491.073911 -491.072966 -491.117081  31.610 -1463.767026 -1471.489780 -1479.786076 -1361.607306
30968    gdb_30969            CNc1c(oc(=O)[nH]1)O       2.63221    1.332710    0.931070   4.4981   64.79 -0.1936  0.0435  0.2372  1206.0503  0.112113 -491.117390 -491.108439 -491.107495 -491.151620  31.761 -1485.442442 -1493.156410 -1501.453334 -1383.280840
30969    gdb_30970               CNc1c(oc(=O)o1)O       2.43692    1.455830    0.946250   5.0466   61.69 -0.2074  0.0342  0.2416  1172.4381  0.099971 -510.990301 -510.981824 -510.980880 -511.023957  30.098 -1417.963890 -1425.086744 -1432.790672 -1322.179661
30970    gdb_30971         Cc1c([nH]c(=O)[nH]1)OC       2.53163    1.352850    0.927990   3.8932   72.61 -0.1846  0.0496  0.2341  1243.2984  0.135288 -455.196215 -455.186753 -455.185809 -455.230761  33.500 -1671.239072 -1680.410116 -1689.893032 -1556.160824
30971    gdb_30972            Cc1c(oc(=O)[nH]1)OC       2.35828    1.477120    0.943250   4.3665   69.13 -0.1998  0.0403  0.2401  1210.9587  0.123128 -475.073158 -475.064060 -475.063116 -475.107398  31.953 -1606.290636 -1614.801540 -1623.691460 -1497.757934
30972    gdb_30973              COC1=C(C)OC(=N)N1       2.52433    1.384350    0.938930   3.4279   74.29 -0.1874  0.0417  0.2291  1239.3506  0.134928 -455.160703 -455.151496 -455.150551 -455.194890  33.087 -1648.954973 -1658.286031 -1667.768320 -1533.651449
30973    gdb_30974              COC1=C(C)OC(=N)O1       2.39921    1.484430    0.955340   4.1571   70.29 -0.2068  0.0342  0.2410  1207.1059  0.122731 -475.036110 -475.027235 -475.026291 -475.070124  31.494 -1583.042682 -1591.693521 -1600.583441 -1474.368164
30974    gdb_30975            Cc1c([nH]c(=O)o1)OC       2.55534    1.372900    0.939550   4.9530   68.76 -0.2063  0.0352  0.2415  1218.3285  0.122970 -475.069592 -475.060521 -475.059577 -475.103858  31.915 -1604.052939 -1612.580786 -1621.470706 -1495.536552
30975    gdb_30976               Cc1c(oc(=O)o1)OC       2.39677    1.491820    0.955560   4.7097   65.25 -0.2247  0.0276  0.2522  1186.3487  0.110921 -494.945480 -494.936836 -494.935892 -494.979323  30.243 -1538.442480 -1546.349721 -1554.646645 -1436.398221
30976    gdb_30977              COC1=C(N)NC(=N)O1       2.42649    1.460770    0.951420   3.7155   70.61 -0.1771  0.0528  0.2299  1201.4714  0.124361 -471.205694 -471.196708 -471.195764 -471.239520  32.654 -1528.583059 -1537.163617 -1546.053537 -1419.430378
30977    gdb_30978         COc1c([nH]c(=O)[nH]1)N       2.58922    1.351720    0.934660   4.6623   68.78 -0.1782  0.0552  0.2334  1213.5115  0.124526 -471.238235 -471.229022 -471.228077 -471.272427  33.031 -1549.002829 -1557.440942 -1566.330235 -1440.079817
30978    gdb_30979            COc1c([nH]c(=O)o1)N       2.41937    1.469630    0.951350   4.7886   65.25 -0.1928  0.0460  0.2388  1180.1545  0.112345 -491.115026 -491.106141 -491.105197 -491.148928  31.542 -1483.959011 -1491.714395 -1500.011319 -1381.591585
30979    gdb_30980              COC1=C(N)OC(=N)O1       2.39062    1.513510    0.960670   3.2530   66.61 -0.2074  0.0337  0.2411  1178.2826  0.111763 -491.079988 -491.071265 -491.070321 -491.113849  31.209 -1461.972351 -1469.829391 -1478.126315 -1359.579197
30980    gdb_30981            COc1c(oc(=O)[nH]1)N       3.26696    1.265700    0.922090   4.9366   64.49 -0.1992  0.0462  0.2455  1194.6757  0.112649 -491.117174 -491.108442 -491.107497 -491.150969  31.371 -1485.306900 -1493.158293 -1501.454589 -1382.872331
30981    gdb_30982               COc1c(oc(=O)o1)N       2.41028    1.506170    0.960940   4.0155   61.50 -0.2265  0.0261  0.2525  1158.0475  0.099848 -510.989181 -510.980655 -510.979711 -511.022946  30.022 -1417.261079 -1424.353186 -1432.057114 -1321.545249
30982    gdb_30983         COc1c([nH]c(=O)[nH]1)O       2.63046    1.352220    0.938850   4.3212   64.42 -0.1801  0.0466  0.2268  1190.4494  0.111840 -491.113787 -491.104732 -491.103788 -491.147754  32.294 -1483.181527 -1490.830235 -1499.127159 -1380.854890
30983    gdb_30984              COC1=C(O)OC(=N)O1       2.48258    1.481290    0.967320   2.9181   62.64 -0.2084  0.0353  0.2437  1156.1400  0.099000 -510.953175 -510.944592 -510.943648 -510.986949  30.316 -1394.666990 -1401.723329 -1409.427257 -1298.956808
30984    gdb_30985            COc1c(oc(=O)[nH]1)O       2.81912    1.328680    0.952060   3.8592   60.88 -0.2033  0.0387  0.2419  1167.3700  0.099142 -510.988053 -510.979130 -510.978186 -511.023044  30.829 -1416.553249 -1423.396235 -1431.100163 -1321.606745
30985    gdb_30986              NC1=C(CO)NC(=N)O1       3.30001    1.202720    0.907230   3.5004   70.33 -0.1749  0.0336  0.2085  1227.2418  0.125115 -471.215864 -471.207112 -471.206167 -471.249183  32.671 -1534.964825 -1543.692220 -1552.581513 -1425.493998
30986    gdb_30987       C(c1c([nH]c(=O)[nH]1)N)O       3.28154    1.177660    0.890370   3.5670   68.84 -0.1757  0.0361  0.2118  1235.4297  0.125596 -471.250934 -471.241924 -471.240980 -471.284657  32.975 -1556.971566 -1565.537064 -1574.426984 -1447.754252
30987    gdb_30988          C(c1c(oc(=O)[nH]1)N)O       3.31763    1.199160    0.906750   4.4033   64.96 -0.1885  0.0294  0.2180  1205.6691  0.113045 -491.125924 -491.117181 -491.116237 -491.159560  31.608 -1490.797604 -1498.642094 -1506.939018 -1388.263261
30988    gdb_30989              NC1=C(CO)OC(=N)N1       3.21767    1.219420    0.906840   3.2099   70.38 -0.1802  0.0328  0.2130  1226.3311  0.125269 -471.216171 -471.207440 -471.206496 -471.249541  32.566 -1535.157470 -1543.898043 -1552.787963 -1425.718646
30989    gdb_30990              NC1=C(CO)OC(=N)O1       3.25530    1.241270    0.921740   4.0571   66.11 -0.1971  0.0270  0.2241  1197.7284  0.112858 -491.089333 -491.080937 -491.079993 -491.122511  31.034 -1467.836422 -1475.898658 -1484.195582 -1365.014680
30990    gdb_30991          C(c1c([nH]c(=O)o1)N)O       3.24768    1.216270    0.906500   4.6783   64.88 -0.1962  0.0281  0.2243  1204.1425  0.113441 -491.125039 -491.116524 -491.115580 -491.158294  31.291 -1490.242259 -1498.229821 -1506.526745 -1387.468835
30991    gdb_30992             C(c1c(oc(=O)o1)N)O       3.27720    1.238990    0.922420   4.6828   60.97 -0.2115  0.0214  0.2329  1175.5485  0.100994 -510.998714 -510.990526 -510.989582 -511.031774  29.824 -1423.243123 -1430.547328 -1438.251256 -1327.084899
30992    gdb_30993              NCC1=C(N)OC(=N)N1       3.29875    1.204850    0.906660   5.1055   74.33 -0.1667  0.0450  0.2116  1250.9577  0.138017 -451.338640 -451.329844 -451.328900 -451.371865  33.259 -1599.736932 -1609.325269 -1618.808185 -1483.469554
30993    gdb_30994      [NH3+]CC1=C(O)[N-]C(=N)O1       2.02642    1.217210    0.763480   2.2971   76.43 -0.2405 -0.0630  0.1775  1442.4014  0.121510 -471.229624 -471.219187 -471.218243 -471.266351  35.742 -1543.599349 -1551.269391 -1560.159311 -1436.267072
30994    gdb_30995      [NH3+]CC1=C([O-])NC(=O)O1       2.00417    1.209700    0.757370   1.2176   67.68 -0.2687 -0.0637  0.2050  1432.7796  0.109334 -491.155079 -491.144696 -491.143752 -491.192031  34.743 -1509.092629 -1515.908004 -1524.204928 -1408.639106
30995    gdb_30996      [NH3+]CC1=C([O-])OC(=O)O1       3.85210    0.896260    0.729880   3.8334   64.34 -0.2718 -0.0825  0.1893  1472.8974  0.097051 -511.027576 -511.017736 -511.016792 -511.063309  33.224 -1441.354288 -1447.621847 -1455.325775 -1346.873395
30996    gdb_30997       C(c1c([nH]c(=O)[nH]1)O)O       2.38602    1.343800    0.899110   3.8404   65.22 -0.1954  0.0270  0.2224  1219.8982  0.112556 -491.127119 -491.118217 -491.117273 -491.160975  32.216 -1491.547477 -1499.292193 -1507.589117 -1389.151186
30997    gdb_30998              OCC1=C(O)OC(=N)O1       2.42008    1.401920    0.932680   2.8125   62.24 -0.2164  0.0218  0.2382  1182.9336  0.099588 -510.964444 -510.955902 -510.954957 -510.998126  30.513 -1401.738389 -1408.820456 -1416.523756 -1305.970476
30998    gdb_30999          C(c1c(oc(=O)[nH]1)O)O       2.44176    1.354900    0.908840   3.1396   61.15 -0.2057  0.0294  0.2351  1195.3449  0.100151 -511.004307 -510.995568 -510.994624 -511.038345  30.861 -1426.752781 -1433.711228 -1441.415156 -1331.208260
30999    gdb_31000      CC1=C(C[NH3+])C=C([O-])O1       1.71878    1.086820    0.670920   2.2072   83.87 -0.2153 -0.0637  0.1516  1651.0187  0.140769 -439.109297 -439.097172 -439.096228 -439.148071  40.782 -1765.301416 -1773.690584 -1783.766496 -1646.498902
31000    gdb_31001             Cc1c(cc([nH]1)N)CO       2.41413    1.231640    0.858830   0.9538   81.89 -0.1752  0.0506  0.2258  1356.6405  0.159227 -419.236920 -419.226896 -419.225952 -419.272587  35.983 -1833.115059 -1843.711176 -1854.380084 -1705.625310
31001    gdb_31002                Cc1c(cc(o1)N)CO       2.45185    1.256860    0.867390   0.3857   78.15 -0.1763  0.0376  0.2139  1326.6595  0.146850 -439.111673 -439.102054 -439.101110 -439.146455  34.698 -1766.792378 -1776.754083 -1786.829995 -1645.484848
31002    gdb_31003             Cc1c(cc([nH]1)O)CO       2.40180    1.245060    0.857300   1.0794   77.27 -0.1748  0.0531  0.2279  1329.7991  0.146641 -439.115584 -439.105805 -439.104861 -439.150680  35.271 -1769.246565 -1779.107869 -1789.183781 -1648.136073
31003    gdb_31004                Cc1c(nc(o1)N)CO       3.15865    1.190420    0.889550   2.7767   72.61 -0.1988  0.0273  0.2260  1272.4730  0.136259 -455.184539 -455.175486 -455.174542 -455.218321  33.195 -1663.912277 -1673.339972 -1682.822888 -1548.354612
31004    gdb_31005             Cc1c(nc([nH]1)O)CO       3.06386    1.178380    0.883290   2.6466   71.86 -0.1961  0.0395  0.2356  1273.7132  0.136452 -455.190169 -455.181137 -455.180193 -455.223962  33.235 -1667.445153 -1676.886026 -1686.368942 -1551.894390
31005    gdb_31006                Cc1c(nc(o1)O)CO       3.17380    1.192380    0.890600   0.8655   67.81 -0.2144  0.0214  0.2358  1247.4437  0.124118 -475.062007 -475.053309 -475.052365 -475.095574  31.669 -1599.293283 -1608.055191 -1616.945111 -1490.338268
31006    gdb_31007      CC1=CC(C[NH3+])=C([O-])O1       3.61932    1.133510    0.886900   3.3989   77.17 -0.1755  0.0448  0.2203  1309.7464  0.148569 -439.120747 -439.112013 -439.111068 -439.154052  32.719 -1772.486394 -1783.003445 -1793.078730 -1650.252034
31007    gdb_31008             Cc1cc(c([nH]1)C)CO       2.52282    1.187640    0.861320   1.8589   85.93 -0.1863  0.0445  0.2308  1391.3402  0.170048 -403.192516 -403.182291 -403.181347 -403.229386  36.255 -1953.855321 -1965.214488 -1976.476392 -1820.743091
31008    gdb_31009                Cc1cc(c(o1)C)CO       2.42730    1.244270    0.862640   1.3798   81.55 -0.2008  0.0265  0.2273  1365.8414  0.157669 -423.065661 -423.055860 -423.054916 -423.100913  34.843 -1886.523605 -1897.260284 -1907.929192 -1759.133630
31009    gdb_31010             Cc1cc(c([nH]1)N)CO       3.24328    1.112700    0.865430   1.9372   81.46 -0.1733  0.0475  0.2208  1349.5851  0.160205 -419.243051 -419.233538 -419.232594 -419.277184  35.378 -1836.962316 -1847.879091 -1858.547999 -1708.509969
31010    gdb_31011                Cc1cc(c(o1)N)CO       3.34837    1.129320    0.880630   1.7246   77.75 -0.1754  0.0354  0.2107  1316.5389  0.147674 -439.117020 -439.107822 -439.106878 -439.150832  34.107 -1770.147668 -1780.373555 -1790.449467 -1648.231455
31011    gdb_31012             Cc1cc(c([nH]1)O)CO       3.49738    1.113720    0.871660   1.5459   76.93 -0.1724  0.0550  0.2273  1319.4241  0.148123 -439.124616 -439.115573 -439.114628 -439.158217  33.876 -1774.914227 -1785.237377 -1795.312662 -1652.865609
31012    gdb_31013      CC1=NC(C[NH3+])=C([O-])O1       3.79150    0.863630    0.709120   1.0644   77.40 -0.2517 -0.0701  0.1816  1589.4134  0.131983 -455.197796 -455.187024 -455.186080 -455.234408  36.688 -1672.231164 -1680.580171 -1690.063087 -1558.449349
31013    gdb_31014             Cc1c(nc([nH]1)C)CO       2.99330    1.165120    0.878520   3.8792   80.48 -0.2037  0.0298  0.2336  1340.7254  0.159283 -419.260218 -419.250514 -419.249570 -419.295125  34.772 -1847.734763 -1858.531683 -1869.200591 -1719.768108
31014    gdb_31015                Cc1c(nc(o1)C)CO       3.11699    1.174190    0.884400   1.7384   76.19 -0.2212  0.0090  0.2301  1314.2827  0.146755 -439.133624 -439.124205 -439.123261 -439.168203  33.481 -1780.566828 -1790.654035 -1800.729947 -1659.131913
31015    gdb_31016                Cc1nc(c(o1)N)CO       3.29088    1.180870    0.901820   2.3396   73.43 -0.1915  0.0221  0.2136  1273.7100  0.136197 -455.181439 -455.172387 -455.171443 -455.215278  32.980 -1661.966999 -1671.395322 -1680.878238 -1546.445102
31016    gdb_31017             Cc1[nH]c(c(n1)CO)O       3.43994    1.165480    0.895140   2.1423   72.56 -0.1879  0.0440  0.2319  1273.7908  0.136653 -455.187344 -455.178479 -455.177535 -455.220984  32.669 -1665.672440 -1675.218107 -1684.701023 -1550.025669
31017    gdb_31018               CCc1cc([nH]c1C)C       2.44498    1.194550    0.860820   1.8489   92.55 -0.1818  0.0497  0.2315  1443.1306  0.193576 -367.273496 -367.263108 -367.262164 -367.309269  37.613 -2141.004232 -2154.038849 -2166.486745 -1994.088688
31018    gdb_31019               CCc1cc([nH]c1C)N       2.44532    1.206920    0.863190   1.5619   88.46 -0.1719  0.0560  0.2280  1407.0898  0.182631 -383.317788 -383.307499 -383.306555 -383.353548  37.360 -2020.193689 -2032.401250 -2044.256150 -1879.647361
31019    gdb_31020               CCc1cc([nH]c1C)O       2.45693    1.212170    0.865160   0.8340   83.80 -0.1713  0.0624  0.2337  1377.9381  0.170075 -403.196553 -403.186526 -403.185581 -403.231686  36.648 -1956.388574 -1967.871989 -1979.133266 -1822.186362
31020    gdb_31021             CCc1c([nH]c(n1)O)C       2.30225    1.333080    0.894600   2.0793   79.54 -0.1905  0.0537  0.2441  1325.7395  0.159438 -419.269632 -419.260153 -419.259209 -419.304114  34.800 -1853.642133 -1864.580243 -1875.249151 -1725.408787
31021    gdb_31022                  CCc1cc(oc1C)C       2.46945    1.213860    0.870070   0.3131   88.28 -0.1970  0.0297  0.2267  1415.6547  0.181163 -387.147165 -387.137135 -387.136190 -387.182589  36.161 -2074.001331 -2086.372044 -2098.226316 -1933.604350
31022    gdb_31023                CCc1c(oc(n1)C)C       2.33317    1.317970    0.896850   1.4115   83.87 -0.2158  0.0168  0.2326  1365.1663  0.169823 -403.213944 -403.204099 -403.203155 -403.249157  34.978 -1967.301583 -1978.899205 -1990.161109 -1833.149572
31023    gdb_31024                  CCc1cc(oc1C)N       2.48387    1.229550    0.874860   1.3256   84.83 -0.1735  0.0442  0.2178  1375.9211  0.170294 -403.193150 -403.183275 -403.182331 -403.228153  36.056 -1954.253161 -1965.831957 -1977.093861 -1819.969373
31024    gdb_31025                CCc1c(oc(n1)N)C       2.35464    1.337720    0.904450   1.7055   80.32 -0.1938  0.0362  0.2300  1324.1897  0.159343 -419.264869 -419.255387 -419.254443 -419.299290  34.682 -1850.653308 -1861.589535 -1872.258443 -1722.381683
31025    gdb_31026                CCc1c(oc(n1)O)C       2.37054    1.337280    0.905860   2.8909   75.55 -0.2096  0.0291  0.2386  1300.6625  0.146840 -439.139524 -439.130275 -439.129331 -439.173827  33.452 -1784.269131 -1794.463014 -1804.538926 -1662.661024
31026    gdb_31027               CCc1cc([nH]c1N)C       2.47112    1.200330    0.862700   0.9805   88.09 -0.1829  0.0540  0.2369  1416.1521  0.182606 -383.318716 -383.308360 -383.307416 -383.354861  37.260 -2020.776018 -2032.941535 -2044.796435 -1880.471281
31027    gdb_31028               CCc1cc([nH]c1N)O       2.48352    1.218090    0.867020   0.3221   79.30 -0.1725  0.0640  0.2364  1350.9866  0.159153 -419.241361 -419.231419 -419.230475 -419.276526  36.317 -1835.901826 -1846.549399 -1857.218307 -1708.097068
31028    gdb_31029             CCc1c([nH]c(n1)O)N       2.33665    1.335260    0.898350   1.5466   74.99 -0.1919  0.0544  0.2463  1297.2494  0.148405 -435.313870 -435.304385 -435.303441 -435.348663  34.525 -1732.797705 -1742.842869 -1752.918781 -1611.136888
31029    gdb_31030                  CCc1cc(oc1N)C       2.61788    1.193670    0.876860   1.2936   85.14 -0.1731  0.0423  0.2153  1386.2204  0.170241 -403.192641 -403.182740 -403.181796 -403.227835  35.955 -1953.933759 -1965.496240 -1976.758144 -1819.769825
31030    gdb_31031                CCc1c(oc(n1)C)N       2.36212    1.328960    0.898150   2.1672   80.88 -0.1904  0.0267  0.2171  1336.8434  0.158815 -419.258251 -419.248504 -419.247559 -419.293315  34.826 -1846.500453 -1857.270390 -1867.938671 -1718.632317
31031    gdb_31032                  CCc1cc(oc1N)N       2.52307    1.235830    0.879650   1.8980   80.88 -0.1752  0.0435  0.2188  1347.0897  0.159481 -419.239275 -419.229618 -419.228674 -419.273853  35.694 -1834.592843 -1845.419255 -1856.088163 -1706.419737
31032    gdb_31033                CCc1c(oc(n1)N)N       2.39641    1.341870    0.910890   2.6556   76.42 -0.1957  0.0352  0.2310  1294.1488  0.148473 -435.310384 -435.301110 -435.300165 -435.344428  34.366 -1730.610209 -1740.787777 -1750.863062 -1608.479387
31033    gdb_31034                  CCc1cc(oc1N)O       2.53991    1.235570    0.880560   1.9141   75.97 -0.1879  0.0389  0.2268  1321.8176  0.146926 -439.117456 -439.108022 -439.107078 -439.151830  34.685 -1770.421262 -1780.499057 -1790.574969 -1648.857709
31034    gdb_31035                CCc1c(oc(n1)O)N       2.41794    1.338880    0.911590   3.6493   71.68 -0.2119  0.0278  0.2397  1271.2241  0.135967 -455.185090 -455.176064 -455.175120 -455.218988  33.153 -1664.258034 -1673.702672 -1683.185588 -1548.773161
31035    gdb_31036               CCc1cc([nH]c1O)C       2.52995    1.194760    0.864780   0.6745   84.42 -0.1702  0.0576  0.2278  1394.8055  0.169997 -403.196670 -403.186609 -403.185665 -403.231824  36.617 -1956.461993 -1967.924072 -1979.185976 -1822.272958
31036    gdb_31037             CCc1c([nH]c(n1)C)O       2.34675    1.311210    0.890680   2.3260   80.24 -0.1863  0.0478  0.2341  1342.0376  0.158699 -419.260746 -419.250943 -419.249999 -419.295761  35.272 -1848.066088 -1858.800885 -1869.469793 -1720.167204
31037    gdb_31038               CCc1cc([nH]c1O)N       2.54544    1.200900    0.867720   0.6119   79.85 -0.1677  0.0586  0.2264  1359.5531  0.158960 -419.240373 -419.230299 -419.229355 -419.276038  36.325 -1835.281847 -1845.846589 -1856.515497 -1707.790844
31038    gdb_31039               CCc1cc([nH]c1O)O       2.54120    1.211340    0.868050   0.5403   75.33 -0.1608  0.0578  0.2187  1330.7576  0.146216 -439.118055 -439.108126 -439.107182 -439.153057  35.860 -1770.797140 -1780.564318 -1790.640230 -1649.627662
31039    gdb_31040             CCc1c([nH]c(n1)O)O       2.37699    1.330360    0.898490   1.2467   71.36 -0.1797  0.0525  0.2322  1277.0949  0.135684 -455.189846 -455.180554 -455.179610 -455.224089  33.887 -1667.242467 -1676.520188 -1686.003104 -1551.974084
31040    gdb_31041                  CCc1cc(oc1O)N       2.60349    1.213260    0.879500   1.8802   76.32 -0.1858  0.0372  0.2230  1333.1555  0.146646 -439.115839 -439.106185 -439.105240 -439.150768  34.803 -1769.406580 -1779.346323 -1789.421607 -1648.191294
31041    gdb_31042             Cc1cc(c([nH]1)C)NC       2.28194    1.315030    0.848720   1.4309   89.99 -0.1584  0.0517  0.2101  1410.7195  0.182088 -383.309625 -383.299227 -383.298282 -383.345282  37.365 -2015.071334 -2027.210495 -2039.064768 -1874.460372
31042    gdb_31043             Cc1c(nc([nH]1)C)NC       2.17660    1.436690    0.881220   2.8421   85.81 -0.1649  0.0406  0.2055  1355.4754  0.170750 -399.377948 -399.367654 -399.366710 -399.413999  36.105 -1909.340460 -1920.655702 -1931.917606 -1775.354110
31043    gdb_31044             Cc1c(cc([nH]1)N)NC       2.30533    1.320040    0.852620   0.6357   85.64 -0.1559  0.0566  0.2125  1374.9622  0.171248 -399.353873 -399.343599 -399.342654 -399.389375  37.014 -1894.233180 -1905.560973 -1916.822249 -1759.902329
31044    gdb_31045             Cc1c(cc([nH]1)O)NC       2.31236    1.328030    0.853800   0.8381   81.11 -0.1521  0.0654  0.2175  1346.8435  0.158567 -419.232373 -419.222271 -419.221327 -419.267483  36.462 -1830.261775 -1840.808947 -1851.477855 -1702.422504
31045    gdb_31046             Cc1c(nc([nH]1)O)NC       2.24081    1.433840    0.893880   1.8368   77.21 -0.1626  0.0612  0.2238  1290.4417  0.147872 -435.307917 -435.298257 -435.297313 -435.342773  34.620 -1729.062144 -1738.997494 -1749.073406 -1607.440860
31046    gdb_31047                Cc1cc(c(o1)C)NC       2.39829    1.292840    0.865660   1.1226   85.93 -0.1742  0.0337  0.2079  1382.2043  0.169722 -403.183244 -403.173151 -403.172207 -403.218983  35.808 -1948.037057 -1959.479056 -1970.740960 -1814.215115
31047    gdb_31048                Cc1c(nc(o1)C)NC       2.27212    1.413640    0.894630   1.4252   81.84 -0.1810  0.0202  0.2013  1330.2380  0.158382 -419.252456 -419.242487 -419.241543 -419.288038  34.671 -1842.864039 -1853.494669 -1864.163577 -1715.320952
31048    gdb_31049                Cc1c(cc(o1)N)NC       2.42184    1.306870    0.871360   1.9506   82.36 -0.1600  0.0504  0.2104  1342.7242  0.158921 -419.229388 -419.219487 -419.218543 -419.264513  35.695 -1828.388661 -1839.061962 -1849.730870 -1700.558803
31049    gdb_31050                Cc1c(nc(o1)N)NC       2.30189    1.431060    0.903540   0.8633   78.11 -0.1694  0.0431  0.2125  1289.5262  0.147986 -435.303592 -435.294034 -435.293090 -435.338179  34.334 -1726.348168 -1736.347523 -1746.423435 -1604.558083
31050    gdb_31051                Cc1c(nc(o1)O)NC       2.31707    1.430350    0.903570   2.6537   73.44 -0.1797  0.0373  0.2170  1267.3891  0.135524 -455.178465 -455.169150 -455.168206 -455.212924  33.094 -1660.100787 -1669.364075 -1678.846991 -1544.967946
31051    gdb_31052             CNc1c([nH]c(n1)O)N       2.30848    1.422860    0.900010   2.6567   73.36 -0.1624  0.0614  0.2238  1260.2204  0.137303 -451.352830 -451.343572 -451.342628 -451.386697  34.120 -1608.641284 -1617.939713 -1627.422629 -1492.776768
31052    gdb_31053                Cc1cc(c(o1)N)NC       2.47232    1.288940    0.871970   0.7254   81.97 -0.1734  0.0331  0.2064  1351.5762  0.159281 -419.231203 -419.221512 -419.220568 -419.265825  35.214 -1829.527590 -1840.332667 -1851.001575 -1701.382094
31053    gdb_31054                Cc1nc(c(o1)N)NC       2.33811    1.406000    0.901430   1.8777   77.86 -0.1809  0.0200  0.2009  1299.6429  0.147922 -435.299437 -435.289890 -435.288946 -435.334038  34.103 -1723.740868 -1733.747126 -1743.823038 -1601.959568
31054    gdb_31055                  CNc1cc(oc1N)N       2.49496    1.302850    0.877360   1.9733   78.46 -0.1597  0.0503  0.2100  1312.3623  0.148497 -435.277586 -435.268106 -435.267162 -435.311736  35.083 -1710.029168 -1720.077470 -1730.153382 -1587.964863
31055    gdb_31056                CNc1c(oc(n1)N)N       2.36041    1.427320    0.909780   1.8066   74.25 -0.1693  0.0434  0.2127  1258.9962  0.137553 -451.351165 -451.342032 -451.341087 -451.384906  33.749 -1607.596482 -1616.973349 -1626.455637 -1491.652899
31056    gdb_31057                CNc1c(oc(n1)O)N       2.37590    1.426010    0.909630   3.2412   69.63 -0.1796  0.0377  0.2173  1237.1122  0.125065 -471.226214 -471.217326 -471.216382 -471.259817  32.538 -1541.459543 -1550.101597 -1558.991517 -1432.166928
31057    gdb_31058             Cc1cc(c([nH]1)O)NC       2.36416    1.306230    0.856290   1.0018   81.49 -0.1579  0.0549  0.2127  1359.4691  0.158561 -419.231032 -419.220946 -419.220002 -419.266382  36.215 -1829.420286 -1839.977497 -1850.646405 -1701.731617
31058    gdb_31059             Cc1[nH]c(c(n1)NC)O       2.52191    1.318310    0.912770   1.5176   76.73 -0.1862  0.0465  0.2327  1294.1582  0.148174 -435.301214 -435.291813 -435.290868 -435.335607  34.039 -1724.855951 -1734.953826 -1745.029110 -1602.944130
31059    gdb_31060               CNc1cc([nH]c1O)N       2.39439    1.308950    0.860930   1.1336   77.28 -0.1549  0.0571  0.2121  1323.5605  0.147754 -435.274959 -435.265026 -435.264082 -435.310193  35.825 -1708.380702 -1718.144742 -1728.220654 -1586.996616
31060    gdb_31061             CNc1c([nH]c(n1)N)O       2.54083    1.332010    0.919310   1.5406   72.69 -0.1739  0.0588  0.2327  1255.8826  0.137524 -451.348763 -451.339596 -451.338651 -451.382585  33.760 -1606.089205 -1615.444737 -1624.927025 -1490.196451
31061    gdb_31062               CNc1cc([nH]c1O)O       2.42851    1.304380    0.864640   0.5126   72.75 -0.1542  0.0620  0.2162  1295.0454  0.135245 -455.152863 -455.143215 -455.142271 -455.187345  35.101 -1644.035302 -1653.089629 -1662.572545 -1528.916893
31062    gdb_31063             CNc1c([nH]c(n1)O)O       2.29724    1.436160    0.899430   1.4359   68.81 -0.1638  0.0564  0.2202  1239.3251  0.124628 -471.226893 -471.217773 -471.216828 -471.260782  33.243 -1541.885622 -1550.382094 -1559.271386 -1432.772474
31063    gdb_31064                Cc1cc(c(o1)O)NC       2.51405    1.284380    0.875550   0.5963   77.69 -0.1736  0.0338  0.2074  1329.5892  0.146466 -439.105451 -439.095832 -439.094888 -439.140298  34.447 -1762.888017 -1772.849722 -1782.925634 -1641.621275
31064    gdb_31065                  CNc1cc(oc1O)N       2.52479    1.302100    0.880290   1.0378   73.88 -0.1602  0.0494  0.2096  1290.5867  0.135755 -455.150727 -455.141344 -455.140400 -455.185026  34.225 -1642.694943 -1651.915560 -1661.398476 -1527.461700
31065    gdb_31066                CNc1c(oc(n1)N)O       2.38155    1.428330    0.912010   1.0004   69.78 -0.1700  0.0414  0.2114  1237.1401  0.124788 -471.222977 -471.213954 -471.213010 -471.256782  32.864 -1539.428297 -1547.985637 -1556.875557 -1430.262438
31066    gdb_31067                CNc1c(oc(n1)O)O       2.39510    1.428920    0.912370   2.4043   65.21 -0.1805  0.0364  0.2169  1214.7657  0.112288 -491.097668 -491.088885 -491.087941 -491.131326  31.663 -1473.066710 -1480.886099 -1489.183023 -1370.546172
31067    gdb_31068             Cc1cc(c([nH]1)C)OC       2.34448    1.333990    0.864040   1.4827   86.04 -0.1689  0.0486  0.2175  1373.0308  0.169585 -403.186055 -403.175810 -403.174866 -403.221839  36.201 -1949.800985 -1961.147603 -1972.409507 -1816.007281
31068    gdb_31069             Cc1c(nc([nH]1)C)OC       2.23724    1.458120    0.897640   2.6039   81.82 -0.1788  0.0360  0.2147  1318.1470  0.158420 -419.256008 -419.245977 -419.245033 -419.291881  34.799 -1845.092951 -1855.684675 -1866.353583 -1717.732469
31069    gdb_31070             Cc1c(cc([nH]1)N)OC       2.36820    1.338890    0.868010   1.6124   81.69 -0.1659  0.0532  0.2190  1337.6740  0.158730 -419.230259 -419.220124 -419.219180 -419.265993  35.840 -1828.935221 -1839.461685 -1850.130593 -1701.487516
31070    gdb_31071             Cc1c(nc([nH]1)N)OC       2.25160    1.478800    0.904370   2.6495   77.95 -0.1671  0.0495  0.2166  1279.5925  0.147794 -435.304100 -435.294365 -435.293421 -435.339025  34.558 -1726.666942 -1736.555229 -1746.631141 -1605.088956
31071    gdb_31072             Cc1c(cc([nH]1)O)OC       2.37582    1.347720    0.869330   1.4805   77.24 -0.1612  0.0652  0.2264  1309.2962  0.146110 -439.108566 -439.098671 -439.097727 -439.143613  35.271 -1764.842707 -1774.631220 -1784.707132 -1643.701467
31072    gdb_31073             Cc1c(nc([nH]1)O)OC       2.26511    1.482540    0.906240   1.3243   73.08 -0.1736  0.0559  0.2296  1253.9094  0.135526 -455.185322 -455.175931 -455.174987 -455.220002  33.374 -1664.403617 -1673.619214 -1683.102130 -1549.409455
31073    gdb_31074                Cc1cc(c(o1)C)OC       2.40801    1.339700    0.874960   1.5070   82.01 -0.1842  0.0277  0.2119  1345.8869  0.157267 -423.058243 -423.048400 -423.047456 -423.093535  34.655 -1881.868743 -1892.579067 -1903.247975 -1754.503869
31074    gdb_31075                Cc1c(nc(o1)C)OC       2.29589    1.461010    0.908050   0.5158   77.80 -0.1958  0.0133  0.2091  1292.7211  0.145970 -439.128789 -439.119062 -439.118118 -439.164250  33.434 -1777.532822 -1787.426756 -1797.502668 -1656.651370
31075    gdb_31076                Cc1c(cc(o1)N)OC       2.42837    1.355720    0.880600   2.2354   78.45 -0.1659  0.0452  0.2112  1306.9128  0.146383 -439.104400 -439.094694 -439.093750 -439.139349  34.588 -1762.228505 -1772.135617 -1782.211529 -1641.025769
31076    gdb_31077                Cc1c(nc(o1)N)OC       2.31651    1.484520    0.915930   1.7304   74.07 -0.1793  0.0367  0.2160  1252.8946  0.135453 -455.179767 -455.170381 -455.169436 -455.214540  33.188 -1660.917804 -1670.136539 -1679.618827 -1545.982001
31077    gdb_31078                Cc1c(nc(o1)O)OC       2.32097    1.490170    0.917960   1.2412   69.28 -0.1920  0.0319  0.2239  1228.8301  0.123294 -475.056949 -475.047916 -475.046972 -475.091520  31.683 -1596.119342 -1604.671035 -1613.560955 -1487.794346
31078    gdb_31079             Cc1cc(c([nH]1)N)OC       2.37269    1.337230    0.868490   0.5239   81.29 -0.1709  0.0530  0.2239  1343.8453  0.158879 -419.230312 -419.220240 -419.219296 -419.265759  35.735 -1828.968479 -1839.534476 -1850.203384 -1701.340679
31079    gdb_31080             Cc1[nH]c(c(n1)OC)N       2.25607    1.463950    0.902100   1.5488   77.02 -0.1811  0.0399  0.2211  1288.8593  0.147715 -435.299722 -435.289871 -435.288926 -435.335228  34.353 -1723.919708 -1733.735203 -1743.810488 -1602.706304
31080    gdb_31081               COc1cc([nH]c1N)N       2.39688    1.342990    0.872550   1.3771   77.04 -0.1657  0.0588  0.2246  1308.2408  0.148008 -435.274162 -435.264215 -435.263271 -435.309401  35.445 -1707.880578 -1717.635833 -1727.711745 -1586.499629
31081    gdb_31082             COc1c([nH]c(n1)N)N       2.27040    1.484930    0.908830   1.6525   73.12 -0.1684  0.0544  0.2227  1250.3756  0.137071 -451.347726 -451.338188 -451.337244 -451.382219  34.157 -1605.438478 -1614.561204 -1624.044120 -1489.966782
31082    gdb_31083               COc1cc([nH]c1N)O       2.40376    1.351040    0.873720   1.4745   72.53 -0.1628  0.0696  0.2324  1280.4090  0.135408 -455.152422 -455.142746 -455.141801 -455.186969  34.840 -1643.758570 -1652.795328 -1662.277616 -1528.680950
31083    gdb_31084             COc1c([nH]c(n1)O)N       2.28472    1.488630    0.910890   0.2027   68.39 -0.1757  0.0600  0.2357  1224.7053  0.124742 -471.228988 -471.219779 -471.218835 -471.263237  32.996 -1543.200253 -1551.640877 -1560.530797 -1434.313009
31084    gdb_31085                Cc1cc(c(o1)N)OC       2.66640    1.271750    0.899100   0.5583   78.11 -0.1739  0.0371  0.2110  1308.3368  0.146432 -439.101933 -439.092293 -439.091348 -439.136810  34.326 -1760.680440 -1770.628968 -1780.704252 -1639.432523
31085    gdb_31086                Cc1nc(c(o1)N)OC       2.31015    1.473280    0.914340   1.5583   73.74 -0.1981  0.0128  0.2109  1262.6527  0.134991 -455.171502 -455.161995 -455.161051 -455.206369  33.217 -1655.731442 -1664.874248 -1674.357164 -1540.854625
31086    gdb_31087                  COc1cc(oc1N)N       2.44166    1.366750    0.886330   2.4182   74.46 -0.1676  0.0449  0.2125  1277.5736  0.135539 -455.147566 -455.138161 -455.137217 -455.181769  34.297 -1640.711387 -1649.918199 -1659.401115 -1525.417903
31087    gdb_31088                COc1c(oc(n1)N)N       2.33078    1.496990    0.922200   2.4441   70.16 -0.1812  0.0367  0.2179  1222.9329  0.124591 -471.223152 -471.214071 -471.213127 -471.257127  32.929 -1539.538111 -1548.059055 -1556.948975 -1430.478929
31088    gdb_31089                COc1c(oc(n1)O)N       2.34999    1.494070    0.923310   2.4690   65.56 -0.1944  0.0303  0.2247  1200.5220  0.112148 -491.098179 -491.089378 -491.088434 -491.131921  31.667 -1473.387367 -1481.195461 -1489.492385 -1370.919540
31089    gdb_31090             Cc1cc(c([nH]1)O)OC       2.64066    1.258620    0.889470   1.0936   77.10 -0.1686  0.0582  0.2269  1314.7795  0.146299 -439.106807 -439.097064 -439.096120 -439.141608  34.958 -1763.738919 -1773.622813 -1783.698725 -1642.443312
31090    gdb_31091             Cc1[nH]c(c(n1)OC)O       2.31132    1.451780    0.901770   1.4294   73.45 -0.1689  0.0432  0.2121  1267.8802  0.134796 -455.174539 -455.164738 -455.163794 -455.211560  33.847 -1657.637187 -1666.595506 -1676.078422 -1544.112024
31091    gdb_31092               COc1cc([nH]c1O)N       2.67364    1.260410    0.893440   1.3805   72.46 -0.1697  0.0596  0.2293  1279.9790  0.135324 -455.150637 -455.140931 -455.139987 -455.185836  34.602 -1642.638467 -1651.656399 -1661.139315 -1527.969982
31092    gdb_31093             COc1c([nH]c(n1)N)O       2.43673    1.413610    0.919980   2.1692   69.13 -0.1671  0.0542  0.2213  1226.8474  0.124388 -471.221559 -471.212230 -471.211286 -471.255817  33.381 -1538.538489 -1546.903811 -1555.793731 -1429.656892
31093    gdb_31094               COc1cc([nH]c1O)O       2.68090    1.268560    0.895470   1.3051   68.04 -0.1604  0.0693  0.2297  1250.4084  0.122479 -475.027858 -475.018242 -475.017298 -475.062382  34.267 -1577.864478 -1586.050333 -1594.940253 -1469.509989
31094    gdb_31095             COc1c([nH]c(n1)O)O       2.46284    1.412800    0.923490   0.9709   64.27 -0.1729  0.0652  0.2381  1200.1722  0.112039 -491.102395 -491.093390 -491.092446 -491.136263  32.317 -1476.032945 -1483.713028 -1492.009952 -1373.644184
31095    gdb_31096                Cc1cc(c(o1)O)OC       3.39816    1.188400    0.892360   1.4519   73.23 -0.1854  0.0320  0.2174  1285.5102  0.133784 -458.978043 -458.968613 -458.967668 -459.012761  33.476 -1695.209288 -1704.401040 -1713.883329 -1580.599162
31096    gdb_31097                  COc1cc(oc1O)N       2.48257    1.361330    0.887610   2.3514   70.03 -0.1671  0.0451  0.2122  1256.8403  0.122784 -475.022106 -475.012756 -475.011812 -475.056618  33.397 -1574.255046 -1582.607818 -1591.497738 -1465.893027
31097    gdb_31098                COc1c(oc(n1)N)O       2.36519    1.490710    0.923210   1.7713   65.81 -0.1807  0.0359  0.2165  1202.1551  0.111892 -491.096316 -491.087324 -491.086380 -491.130686  31.949 -1472.218318 -1479.906558 -1488.203482 -1370.144566
31098    gdb_31099             c1c(c([nH]c1O)N)CO       3.27239    1.123350    0.870510   1.5973   72.44 -0.1661  0.0530  0.2191  1282.9545  0.136665 -455.164819 -455.155615 -455.154671 -455.198485  34.420 -1651.537800 -1660.870741 -1670.353657 -1535.907344
31099    gdb_31100           C(c1c([nH]c(n1)O)N)O       3.29092    1.176730    0.889360   2.6007   68.09 -0.1779  0.0493  0.2272  1239.2503  0.125849 -471.235051 -471.226312 -471.225368 -471.268264  32.754 -1547.004840 -1555.740393 -1564.630313 -1437.467497
31100    gdb_31101              C(c1c(oc(n1)O)N)O       3.35464    1.197340    0.906140   1.8268   64.39 -0.1886  0.0342  0.2228  1208.7629  0.113503 -491.107867 -491.099465 -491.098521 -491.140882  31.205 -1479.466674 -1487.525145 -1495.822069 -1376.542648
31101    gdb_31102             c1c(c([nH]c1N)N)CO       3.30705    1.114770    0.867120   2.2540   77.04 -0.1643  0.0548  0.2190  1313.4561  0.149210 -435.286038 -435.276547 -435.275603 -435.320312  35.199 -1715.332875 -1725.374274 -1735.450186 -1593.346380
31102    gdb_31103                c1c(c(oc1N)N)CO       2.48351    1.259000    0.873400   3.1066   73.63 -0.1822  0.0334  0.2156  1294.9824  0.136258 -455.160259 -455.150901 -455.149957 -455.194528  34.291 -1648.676359 -1657.912663 -1667.395579 -1533.424291
31103    gdb_31104             c1c(c([nH]c1N)O)CO       3.53050    1.117230    0.875020   1.8796   72.33 -0.1711  0.0579  0.2290  1283.2738  0.137120 -455.168230 -455.159192 -455.158248 -455.202241  33.567 -1653.678233 -1663.115341 -1672.598257 -1538.264267
31104    gdb_31105                c1c(c(oc1N)O)CO       2.56837    1.231990    0.874260   3.6836   69.10 -0.1964  0.0301  0.2265  1280.4840  0.123479 -475.037000 -475.027724 -475.026780 -475.071446  33.357 -1583.601165 -1592.000373 -1600.890293 -1475.197730
31105    gdb_31106              C(c1c(oc(n1)N)N)O       3.33609    1.194860    0.904620   3.3495   69.17 -0.1769  0.0386  0.2155  1234.3808  0.125650 -471.229851 -471.221069 -471.220124 -471.263163  32.657 -1543.741793 -1552.450363 -1561.339656 -1434.266573
31106    gdb_31107      NC1=C(C[NH3+])C=C([O-])O1       3.60952    0.755540    0.627440   7.6132   81.01 -0.1929 -0.0247  0.1682  1721.4313  0.130704 -455.183607 -455.171828 -455.170884 -455.223069  39.789 -1663.327439 -1671.044544 -1680.527460 -1551.334025
31107    gdb_31108              C(c1c(oc(n1)O)N)N       3.22538    1.189790    0.893400   4.7740   67.16 -0.2152  0.0211  0.2363  1246.4433  0.125542 -471.224390 -471.215567 -471.214623 -471.258093  32.445 -1540.314967 -1548.997809 -1557.887729 -1431.085103
31108    gdb_31109      NC1=CC(C[NH3+])=C([O-])O1       3.78166    0.838420    0.689100   3.6947   80.59 -0.1993 -0.0490  0.1504  1609.7769  0.132540 -455.185056 -455.174211 -455.173266 -455.221717  37.933 -1664.236699 -1672.539898 -1682.022187 -1550.485633
31109    gdb_31110      NC1=NC(C[NH3+])=C([O-])O1       3.83700    0.865680    0.709170   2.8671   74.88 -0.2258 -0.0549  0.1708  1553.3212  0.121365 -471.256713 -471.246129 -471.245185 -471.293028  36.636 -1560.597940 -1568.175739 -1577.065659 -1453.007130
31110    gdb_31111      [NH3+]CC1=C([O-])OC(O)=C1       3.80736    0.838560    0.689700   1.3769   74.41 -0.2139 -0.0584  0.1555  1581.5574  0.120079 -475.061133 -475.050524 -475.049580 -475.097644  36.604 -1598.744840 -1606.307578 -1615.197498 -1491.637211
31111    gdb_31112      [NH3+]CC1=C([O-])OC(O)=N1       1.97939    1.209580    0.753760   2.6739   69.03 -0.2473 -0.0672  0.1801  1439.1284  0.109105 -491.128171 -491.117961 -491.117017 -491.164393  34.976 -1492.207617 -1499.131551 -1507.428475 -1391.296012
31112    gdb_31113             c1c(c([nH]c1O)O)CO       3.54782    1.123150    0.874930   1.9593   67.81 -0.1631  0.0577  0.2208  1253.6561  0.124430 -475.045498 -475.036668 -475.035724 -475.078768  33.080 -1588.933737 -1597.612814 -1606.502734 -1479.792351
31113    gdb_31114           C(c1c([nH]c(n1)O)O)O       3.49059    1.180450    0.901170   1.2513   63.58 -0.1812  0.0522  0.2334  1207.0701  0.113693 -491.115928 -491.107624 -491.106680 -491.148728  31.268 -1484.525024 -1492.644991 -1500.941915 -1381.466084
31114    gdb_31115      CC1=C(C[NH3+])C([O-])=CO1       2.34200    1.542110    0.966040   3.8633   76.03 -0.1888  0.0284  0.2172  1205.5501  0.148553 -439.113465 -439.104657 -439.103712 -439.146919  33.012 -1767.916874 -1778.387489 -1788.462773 -1645.776012
31115    gdb_31116             Cc1c(c(c[nH]1)N)CO       2.14315    1.589420    0.964280   3.2115   80.52 -0.1711  0.0459  0.2170  1226.3211  0.160109 -419.239978 -419.230380 -419.229436 -419.274141  35.835 -1835.033981 -1845.897417 -1856.566325 -1706.600459
31116    gdb_31117                Cc1c(c(co1)N)CO       2.19424    1.580130    0.969730   1.3925   76.12 -0.1881  0.0257  0.2138  1205.9030  0.147893 -439.111349 -439.102187 -439.101243 -439.145087  34.168 -1766.589065 -1776.837542 -1786.913454 -1644.626415
31117    gdb_31118             Cc1c(c(c[nH]1)O)CO       2.27101    1.557480    0.962220   3.5528   76.19 -0.1821  0.0402  0.2223  1204.1706  0.148060 -439.119976 -439.110836 -439.109892 -439.153748  34.150 -1772.002585 -1782.264867 -1792.340779 -1650.061271
31118    gdb_31119                Cc1c(c(co1)O)CO       2.33087    1.546830    0.967330   2.6094   71.94 -0.1996  0.0189  0.2185  1184.2351  0.135745 -458.989975 -458.981219 -458.980275 -459.023431  32.531 -1702.696726 -1712.311419 -1721.794335 -1587.294683
31119    gdb_31120               Cc1c[nH]c(c1CO)C       2.00392    1.623030    0.948320   2.6633   83.71 -0.1931  0.0401  0.2331  1266.4358  0.170756 -403.193088 -403.183209 -403.182264 -403.227757  36.116 -1954.214256 -1965.790542 -1977.051818 -1819.720879
31120    gdb_31121               Cc1c[nH]c(c1CO)N       2.13270    1.598940    0.953050   2.5703   80.05 -0.1699  0.0531  0.2229  1232.4108  0.160164 -419.239990 -419.230456 -419.229512 -419.273929  35.701 -1835.041511 -1845.945108 -1856.614016 -1706.467427
31121    gdb_31122               Cc1c[nH]c(c1CO)O       2.25446    1.575210    0.957930   1.3730   75.26 -0.1768  0.0554  0.2321  1206.1488  0.148107 -439.122595 -439.113549 -439.112605 -439.156108  34.015 -1773.646031 -1783.967299 -1794.043211 -1651.542192
31122    gdb_31123                  Cc1coc(c1CO)C       2.04126    1.619310    0.945430   1.2441   79.25 -0.2086  0.0197  0.2284  1250.7078  0.158211 -423.063397 -423.053783 -423.052839 -423.098081  34.695 -1885.102924 -1895.956948 -1906.625856 -1757.356525
31123    gdb_31124                  Cc1coc(c1CO)N       2.13794    1.616760    0.961250   1.5724   75.90 -0.1801  0.0377  0.2178  1210.9794  0.147815 -439.113357 -439.104199 -439.103255 -439.147011  34.201 -1767.849103 -1778.100090 -1788.176002 -1645.833743
31124    gdb_31125        CC1=COC([O-])=C1C[NH3+]       2.29316    1.581290    0.962630   3.8312   75.03 -0.1809  0.0473  0.2282  1206.9799  0.148642 -439.117062 -439.108342 -439.107398 -439.150301  32.801 -1770.174024 -1780.699860 -1790.775772 -1647.898247
31125    gdb_31126               CCc1c(c[nH]c1C)C       1.83707    1.698480    0.956150   1.7101   90.80 -0.1863  0.0527  0.2391  1314.5442  0.193569 -367.271002 -367.260628 -367.259684 -367.306559  37.711 -2139.439225 -2152.482627 -2164.930523 -1992.388138
31126    gdb_31127               CCc1c([nH]cc1N)C       1.94837    1.656420    0.964040   1.8457   87.39 -0.1692  0.0556  0.2247  1280.1940  0.182657 -383.314914 -383.304620 -383.303676 -383.350426  37.655 -2018.390229 -2030.594651 -2042.449551 -1877.688278
31127    gdb_31128               CCc1c([nH]cc1O)C       1.93403    1.672690    0.966020   2.0227   83.13 -0.1789  0.0500  0.2289  1259.3109  0.169859 -403.192917 -403.182698 -403.181753 -403.228636  36.810 -1954.106952 -1965.469885 -1976.731161 -1820.272460
31128    gdb_31129                  CCc1c(coc1C)C       1.88365    1.675690    0.959860   0.8028   86.36 -0.2024  0.0305  0.2329  1296.0327  0.181331 -387.142633 -387.132654 -387.131709 -387.177662  36.163 -2071.157460 -2083.560176 -2095.414448 -1930.512613
31129    gdb_31130                  CCc1c(occ1N)C       1.92010    1.683670    0.966680   1.4569   83.01 -0.1862  0.0346  0.2208  1263.6549  0.170387 -403.186787 -403.176898 -403.175954 -403.221676  36.066 -1950.260321 -1961.830332 -1973.092236 -1815.904997
31130    gdb_31131               CCc1c(c[nH]c1N)C       1.86226    1.698450    0.958680   1.0864   86.52 -0.1848  0.0575  0.2422  1286.4369  0.182718 -383.316234 -383.305968 -383.305024 -383.351690  37.329 -2019.218540 -2031.440533 -2043.295433 -1878.481449
31131    gdb_31132               CCc1c(c[nH]c1N)N       1.97321    1.659220    0.966840   1.3747   83.04 -0.1705  0.0592  0.2298  1251.5981  0.171871 -399.360185 -399.350074 -399.349130 -399.395179  37.214 -1898.194017 -1909.624094 -1920.885998 -1763.544391
31132    gdb_31133               CCc1c(c[nH]c1N)O       1.95779    1.675370    0.968730   2.1036   78.86 -0.1797  0.0528  0.2325  1231.0796  0.159218 -419.237930 -419.227973 -419.227029 -419.272826  36.331 -1833.748843 -1844.387003 -1855.055911 -1705.775285
31133    gdb_31134                  CCc1c(coc1N)C       1.89648    1.694720    0.964220   0.4969   82.49 -0.1993  0.0319  0.2312  1266.8835  0.170339 -403.188838 -403.178885 -403.177941 -403.224069  35.879 -1951.547342 -1963.077193 -1974.339097 -1817.406626
31134    gdb_31135                  CCc1c(coc1N)N       1.92649    1.706270    0.968100   2.0046   79.38 -0.1709  0.0478  0.2187  1236.0938  0.159257 -419.233287 -419.223334 -419.222389 -419.268624  36.072 -1830.835319 -1841.475989 -1852.144269 -1703.138492
31135    gdb_31136                  CCc1c(coc1N)O       1.95426    1.703540    0.976760   2.8367   75.38 -0.1752  0.0466  0.2218  1209.4408  0.146683 -439.110148 -439.100451 -439.099507 -439.145192  35.094 -1765.835426 -1775.748186 -1785.824098 -1644.692304
31136    gdb_31137               CCc1c(c[nH]c1O)C       1.86886    1.708920    0.961300   0.6697   82.45 -0.1745  0.0554  0.2299  1263.7768  0.169954 -403.194574 -403.184501 -403.183556 -403.229545  36.778 -1955.146734 -1966.601283 -1977.862560 -1820.842865
31137    gdb_31138               CCc1c(c[nH]c1O)N       1.98571    1.667160    0.969780   1.0507   78.92 -0.1635  0.0560  0.2196  1228.2523  0.159008 -419.238570 -419.228551 -419.227607 -419.273153  36.771 -1834.150449 -1844.749703 -1855.418611 -1705.980480
31138    gdb_31139               CCc1c(c[nH]c1O)O       1.97947    1.676920    0.971730   1.9251   74.76 -0.1710  0.0448  0.2158  1207.7498  0.146139 -439.116010 -439.106007 -439.105063 -439.150985  35.973 -1769.513884 -1779.234626 -1789.310538 -1648.327464
31139    gdb_31140               Cc1c[nH]c(c1NC)C       1.84148    1.796530    0.978620   1.2548   87.42 -0.1805  0.0541  0.2347  1270.4341  0.182308 -383.307001 -383.296684 -383.295739 -383.342554  37.131 -2013.424750 -2025.614740 -2037.469012 -1872.748527
31140    gdb_31141             Cc1c(c(c[nH]1)N)NC       1.86154    1.813560    0.982790   1.9580   83.93 -0.1741  0.0566  0.2306  1240.5337  0.171423 -399.350774 -399.340577 -399.339633 -399.385758  37.018 -1892.288530 -1903.664641 -1914.926545 -1757.632629
31141    gdb_31142             Cc1c(c(c[nH]1)O)NC       1.92249    1.782090    0.990710   2.4065   79.79 -0.1817  0.0527  0.2344  1215.2984  0.158847 -419.228733 -419.218707 -419.217763 -419.264098  36.170 -1827.977643 -1838.572505 -1849.241413 -1700.298386
31142    gdb_31143                  Cc1coc(c1NC)C       1.85271    1.803230    0.981180   1.4326   83.14 -0.1926  0.0314  0.2240  1253.0207  0.169943 -403.177786 -403.167768 -403.166824 -403.213311  35.628 -1944.612113 -1956.101175 -1967.363079 -1810.655884
31143    gdb_31144                Cc1c(c(co1)N)NC       2.01953    1.712020    0.988840   2.1399   79.69 -0.1872  0.0351  0.2223  1219.0696  0.159332 -419.221383 -419.211746 -419.210802 -419.255582  35.424 -1823.365451 -1834.204414 -1844.873322 -1694.954520
31144    gdb_31145                  Cc1coc(c1NC)N       1.92126    1.776150    0.985890   1.5341   79.69 -0.1763  0.0451  0.2214  1222.4922  0.159314 -419.225186 -419.215513 -419.214569 -419.259720  35.282 -1825.751868 -1836.568241 -1847.237149 -1697.551152
31145    gdb_31146                  CNc1c(coc1N)N       2.01766    1.748880    0.994360   2.6778   76.18 -0.1687  0.0525  0.2212  1187.6658  0.148568 -435.269384 -435.259932 -435.258988 -435.303299  35.189 -1704.882340 -1714.948212 -1725.024124 -1582.670569
31146    gdb_31147               Cc1c[nH]c(c1NC)O       1.92594    1.769780    0.980090   0.3871   79.08 -0.1736  0.0668  0.2404  1220.5991  0.159417 -419.233092 -419.223440 -419.222496 -419.267415  35.523 -1830.712954 -1841.542505 -1852.211413 -1702.379834
31147    gdb_31148               CNc1c(c[nH]c1O)N       1.99293    1.764140    0.990710   1.5059   75.45 -0.1628  0.0657  0.2286  1184.8908  0.148463 -435.276795 -435.267180 -435.266236 -435.310802  35.585 -1709.532809 -1719.496397 -1729.572309 -1587.378769
31148    gdb_31149               CNc1c(c[nH]c1O)O       2.00352    1.771880    0.993370   1.3311   71.46 -0.1713  0.0674  0.2387  1164.0290  0.135887 -455.155167 -455.145725 -455.144781 -455.189115  34.654 -1645.481083 -1654.664677 -1664.147593 -1530.027584
31149    gdb_31150                  Cc1coc(c1NC)O       2.13861    1.678190    0.957190   1.0968   75.76 -0.1758  0.0380  0.2137  1214.8027  0.146474 -439.101161 -439.091524 -439.090579 -439.135934  34.646 -1760.196003 -1770.146413 -1780.221698 -1638.882826
31150    gdb_31151                  CNc1c(coc1O)N       2.03075    1.778510    0.988580   0.9571   71.70 -0.1766  0.0477  0.2243  1168.6490  0.135922 -455.147450 -455.138125 -455.137181 -455.181547  34.278 -1640.638596 -1649.895609 -1659.378525 -1525.278596
31151    gdb_31152               Cc1c[nH]c(c1OC)C       1.96008    1.767460    0.990240   2.0228   83.84 -0.1879  0.0503  0.2382  1239.7005  0.169683 -403.182544 -403.172388 -403.171444 -403.217701  36.192 -1947.597801 -1959.000267 -1970.262171 -1813.410649
31152    gdb_31153             Cc1c(c(c[nH]1)N)OC       2.01546    1.772190    1.002960   1.5235   80.21 -0.1729  0.0542  0.2272  1202.9404  0.158937 -419.226868 -419.216882 -419.215938 -419.261458  36.113 -1826.807338 -1837.427301 -1848.096209 -1698.641763
31153    gdb_31154             Cc1c(c(c[nH]1)O)OC       1.95339    1.827730    1.006600   2.2318   75.81 -0.1836  0.0478  0.2314  1181.3821  0.146351 -439.104394 -439.094598 -439.093654 -439.139359  35.006 -1762.224740 -1772.075376 -1782.151288 -1641.032044
31154    gdb_31155                  Cc1coc(c1OC)C       1.99316    1.753750    0.992800   1.2987   79.62 -0.2039  0.0278  0.2317  1222.8163  0.157349 -423.052812 -423.042990 -423.042046 -423.087837  34.625 -1878.460742 -1889.184243 -1899.853151 -1750.928323
31155    gdb_31156                Cc1c(c(co1)N)OC       2.05735    1.757810    1.007310   1.1943   76.10 -0.1902  0.0335  0.2236  1184.5084  0.146848 -439.097748 -439.088264 -439.087319 -439.131927  34.323 -1758.054315 -1768.100734 -1778.176018 -1636.368397
31156    gdb_31157               Cc1c[nH]c(c1OC)N       1.99383    1.767490    0.992100   1.1056   79.94 -0.1740  0.0568  0.2308  1211.3243  0.158928 -419.226558 -419.216580 -419.215636 -419.261275  35.888 -1826.612811 -1837.237793 -1847.906701 -1698.526928
31157    gdb_31158               COc1c(c[nH]c1N)N       2.05298    1.770760    1.004680   1.1390   76.35 -0.1648  0.0595  0.2243  1174.8662  0.148192 -435.270925 -435.261121 -435.260177 -435.305152  35.770 -1705.849331 -1715.694320 -1725.770232 -1583.833344
31158    gdb_31159               COc1c(c[nH]c1N)O       2.01726    1.802710    1.009430   1.9093   71.94 -0.1732  0.0526  0.2257  1153.2366  0.135548 -455.148104 -455.138449 -455.137505 -455.182529  34.755 -1641.048987 -1650.098921 -1659.581837 -1525.894810
31159    gdb_31160                  Cc1coc(c1OC)N       1.98229    1.796710    0.999440   0.7229   76.07 -0.1788  0.0407  0.2195  1191.3611  0.146484 -439.098316 -439.088645 -439.087700 -439.133014  34.474 -1758.410740 -1768.339815 -1778.415099 -1637.050499
31160    gdb_31161                  COc1c(coc1N)N       2.05481    1.793780    1.013650   1.4336   72.46 -0.1712  0.0489  0.2201  1153.3124  0.135885 -455.143452 -455.134054 -455.133110 -455.177520  34.257 -1638.129815 -1647.341019 -1656.823935 -1522.751617
31161    gdb_31162               Cc1c[nH]c(c1OC)O       1.97450    1.795940    0.995210   0.9705   75.38 -0.1749  0.0625  0.2374  1189.2720  0.146278 -439.104878 -439.095100 -439.094156 -439.139505  35.105 -1762.528454 -1772.390385 -1782.466297 -1641.123660
31162    gdb_31163               COc1c(c[nH]c1O)N       2.03890    1.794900    1.009110   0.5571   71.69 -0.1660  0.0664  0.2324  1151.9208  0.135523 -455.149165 -455.139524 -455.138580 -455.183270  35.024 -1641.714774 -1650.773494 -1660.256410 -1526.359794
31163    gdb_31164               COc1c(c[nH]c1O)O       2.00594    1.824680    1.013750   1.5690   67.40 -0.1749  0.0522  0.2272  1130.5810  0.122944 -475.025912 -475.016492 -475.015547 -475.059988  33.998 -1576.643345 -1584.952192 -1593.841485 -1468.007732
31164    gdb_31165           c1c(c(c([nH]1)N)CO)O       2.15222    1.622630    0.964570   2.0217   72.32 -0.1672  0.0474  0.2146  1175.0937  0.136304 -455.161181 -455.151715 -455.150771 -455.195140  34.896 -1649.254922 -1658.423456 -1667.906372 -1533.808326
31165    gdb_31166              c1c(c(c(o1)N)CO)O       2.19896    1.626480    0.962220   1.5005   68.31 -0.1797  0.0346  0.2143  1157.8251  0.123856 -475.033073 -475.023992 -475.023047 -475.066827  33.362 -1581.136937 -1589.658510 -1598.547802 -1472.299266
31166    gdb_31167           c1c(c(c([nH]1)N)CO)N       2.15740    1.613830    0.959600   3.2256   76.41 -0.1604  0.0530  0.2135  1199.1148  0.149024 -435.283173 -435.273608 -435.272664 -435.317086  35.789 -1713.535061 -1723.530025 -1733.605937 -1591.322036
31167    gdb_31168           c1c(c(c([nH]1)O)CO)N       2.28392    1.588940    0.963580   2.4338   71.67 -0.1662  0.0555  0.2217  1173.1223  0.137018 -455.165627 -455.156574 -455.155630 -455.199062  34.068 -1652.044827 -1661.472522 -1670.955438 -1536.269416
31168    gdb_31169              c1c(c(c(o1)N)CO)N       2.19176    1.634410    0.963900   2.2167   72.76 -0.1669  0.0447  0.2116  1179.1566  0.136649 -455.155510 -455.146358 -455.145413 -455.189217  34.205 -1645.696318 -1655.061890 -1664.544179 -1530.091590
31169    gdb_31170      NC1=C(C[NH3+])C([O-])=CO1       2.36656    1.557890    0.974000   3.4157   72.26 -0.1799  0.0373  0.2171  1172.5473  0.137618 -455.160436 -455.151674 -455.150730 -455.193848  32.823 -1648.787428 -1658.397728 -1667.880644 -1532.997584
31170    gdb_31171        NC1=COC([O-])=C1C[NH3+]       2.53542    0.991470    0.774750   6.5877   76.36 -0.1913 -0.0567  0.1345  1478.8324  0.132596 -455.172118 -455.161188 -455.160244 -455.209854  37.536 -1656.117988 -1664.367849 -1673.850765 -1543.041493
31171    gdb_31172           c1c(c(c([nH]1)O)CO)O       2.28074    1.593750    0.968190   0.4944   67.61 -0.1750  0.0462  0.2213  1149.4187  0.124351 -475.042861 -475.033905 -475.032960 -475.076385  33.163 -1587.278995 -1595.879006 -1604.768299 -1478.296997
31172    gdb_31173              CCc1c(cc[nH]1)C=O       2.17383    1.418720    0.916350   5.6686   83.09 -0.2197 -0.0242  0.1955  1275.9654  0.148385 -402.011362 -402.002608 -402.001664 -402.045569  32.035 -1840.522175 -1851.027303 -1861.103215 -1719.109851
31173    gdb_31174                 CCc1c(cco1)C=O       2.38492    1.345380    0.909560   3.3238   78.71 -0.2364 -0.0417  0.1947  1266.9178  0.135681 -421.878945 -421.870403 -421.869459 -421.912916  30.797 -1769.700254 -1779.449862 -1788.932778 -1654.877402
31174    gdb_31175              CCc1c(nc[nH]1)C=O       2.30712    1.382590    0.918660   7.2553   78.87 -0.2362 -0.0324  0.2038  1257.6691  0.136775 -418.065620 -418.057026 -418.056082 -418.100022  30.789 -1725.965387 -1735.681736 -1745.164652 -1611.052801
31175    gdb_31176                 CCc1c(nco1)C=O       2.47574    1.338650    0.918030   5.0750   74.57 -0.2519 -0.0502  0.2017  1243.2177  0.124132 -437.935128 -437.926749 -437.925805 -437.969031  29.608 -1656.351421 -1665.314132 -1674.204052 -1547.863273
31176    gdb_31177              CNc1c(cc[nH]1)C=O       2.61167    1.306210    0.879330   6.6992   81.95 -0.1890 -0.0107  0.1783  1277.1534  0.136662 -418.051794 -418.042952 -418.042008 -418.085586  32.192 -1717.289448 -1726.850175 -1736.333091 -1601.994081
31177    gdb_31178                 CNc1c(cco1)C=O       2.75777    1.289900    0.885900   4.8684   78.40 -0.2003 -0.0223  0.1781  1255.6011  0.124124 -437.923919 -437.915266 -437.914322 -437.957695  30.852 -1649.317673 -1658.108446 -1666.998366 -1540.749831
31178    gdb_31179              CNc1c(nc[nH]1)C=O       2.69228    1.308050    0.889420   8.4379   78.16 -0.2048 -0.0183  0.1865  1251.0936  0.125101 -434.106105 -434.097474 -434.096530 -434.139839  30.860 -1602.765918 -1611.569869 -1620.459789 -1493.811530
31179    gdb_31180                 CNc1c(nco1)C=O       2.84956    1.289140    0.894770   6.7433   74.65 -0.2167 -0.0293  0.1875  1231.3401  0.112534 -453.979802 -453.971320 -453.970376 -454.013540  29.651 -1535.780587 -1543.789484 -1552.086408 -1433.566273
31180    gdb_31181              COc1c(cc[nH]1)C=O       2.65501    1.340460    0.895870   7.2228   76.89 -0.2044 -0.0132  0.1912  1240.3959  0.124331 -437.922510 -437.913942 -437.912998 -437.956345  30.780 -1648.433513 -1657.277624 -1666.167544 -1539.902693
31181    gdb_31182                 COc1c(cco1)C=O       2.80756    1.324370    0.905060   5.0515   72.86 -0.2188 -0.0274  0.1914  1216.8627  0.111914 -457.795292 -457.786972 -457.786028 -457.828956  29.317 -1580.874011 -1588.985192 -1597.282116 -1478.973452
31182    gdb_31183              COc1c(nc[nH]1)C=O       2.74402    1.340860    0.905980   8.8247   73.07 -0.2214 -0.0214  0.2001  1214.7001  0.112756 -453.975466 -453.967109 -453.966165 -454.009300  29.445 -1533.059708 -1541.147044 -1549.443968 -1430.905635
31183    gdb_31184                 COc1c(nco1)C=O       2.90546    1.322740    0.914230   6.7175   69.08 -0.2372 -0.0353  0.2019  1192.8128  0.100268 -473.849553 -473.841382 -473.840438 -473.883259  28.145 -1466.319106 -1473.634605 -1481.338533 -1370.822276
31184    gdb_31185              c1c[nH]c(c1C=O)CO       2.68829    1.257370    0.866950   5.6458   76.00 -0.2195 -0.0264  0.1931  1260.1557  0.124969 -437.931565 -437.923095 -437.922151 -437.965246  30.588 -1654.115607 -1663.021214 -1671.911134 -1545.488151
31185    gdb_31186                 c1coc(c1C=O)CO       1.94702    1.725100    0.938630   3.5457   70.71 -0.2420 -0.0471  0.1949  1171.0867  0.112513 -457.796143 -457.787964 -457.787020 -457.829548  29.337 -1581.408021 -1589.607681 -1597.904605 -1479.344937
31186    gdb_31187            c1[nH]c(c(n1)C=O)CO       2.78103    1.259160    0.877310   7.3615   71.74 -0.2373 -0.0355  0.2017  1233.3177  0.113326 -453.985460 -453.977155 -453.976211 -454.019130  29.364 -1539.331033 -1547.450999 -1555.747923 -1437.074049
31187    gdb_31188               c1nc(c(o1)CO)C=O       1.99483    1.734750    0.947530   4.9504   66.56 -0.2505 -0.0547  0.1959  1145.3587  0.100914 -473.851572 -473.843559 -473.842614 -473.884933  28.163 -1467.586046 -1475.000693 -1482.703993 -1371.872726
31188    gdb_31189              CCc1c(cc[nH]1)C#C       1.92393    1.668170    0.949130   2.7917   88.85 -0.1973  0.0186  0.2159  1247.2905  0.147622 -364.831695 -364.822676 -364.821732 -364.865914  33.823 -1864.455368 -1874.794834 -1884.870746 -1743.306598
31189    gdb_31190              CCc1c(cc[nH]1)C#N       1.94579    1.666100    0.951980   6.2464   82.44 -0.2245 -0.0020  0.2224  1221.2673  0.137789 -380.940456 -380.931912 -380.930968 -380.974457  31.304 -1784.099703 -1793.848056 -1803.330972 -1669.191510
31190    gdb_31191                 CCc1c(cco1)C#C       2.07086    1.584370    0.946670   0.4112   84.52 -0.2137 -0.0026  0.2111  1233.9827  0.135125 -384.700113 -384.691398 -384.690454 -384.733938  32.372 -1794.157418 -1803.799093 -1813.282009 -1679.498973
31191    gdb_31192                 CCc1c(cco1)C#N       2.06597    1.604250    0.953690   4.0404   78.33 -0.2418 -0.0246  0.2172  1204.4814  0.125078 -400.806644 -400.798335 -400.797391 -400.840328  30.038 -1712.402408 -1721.409672 -1730.299592 -1604.032858
31192    gdb_31193              CCc1c(nc[nH]1)C#C       2.01418    1.633400    0.954370   4.3399   84.50 -0.2095  0.0084  0.2179  1225.2074  0.136246 -380.889113 -380.880332 -380.879388 -380.923318  32.376 -1751.881509 -1761.481141 -1770.964057 -1637.101328
31193    gdb_31194              CCc1c(nc[nH]1)C#N       2.02665    1.641450    0.959370   7.4364   78.11 -0.2414 -0.0135  0.2279  1197.7993  0.126316 -396.995854 -396.987545 -396.986600 -397.029540  29.977 -1670.258276 -1679.264912 -1688.154205 -1561.529791
31194    gdb_31195                 CCc1c(nco1)C#C       2.13936    1.573530    0.956200   2.3083   80.28 -0.2274 -0.0142  0.2133  1209.2811  0.123791 -400.759204 -400.750710 -400.749766 -400.792845  31.022 -1682.633381 -1691.524556 -1700.414476 -1574.236848
31195    gdb_31196                 CCc1c(nco1)C#N       2.13773    1.590430    0.962880   5.1114   74.12 -0.2610 -0.0373  0.2238  1180.5758  0.113580 -416.863613 -416.855493 -416.854549 -416.897163  28.809 -1599.546796 -1607.783480 -1616.080404 -1497.470535
31196    gdb_31197              CNc1c(cc[nH]1)C#C       2.11203    1.626990    0.937740   3.2620   86.97 -0.1720  0.0329  0.2049  1225.2591  0.136111 -380.870994 -380.861884 -380.860940 -380.905370  33.727 -1740.511673 -1749.904855 -1759.387771 -1625.838796
31197    gdb_31198              CNc1c(cc[nH]1)C#N       2.17502    1.601960    0.933960   6.5590   80.62 -0.1918  0.0165  0.2084  1203.3188  0.126230 -396.980729 -396.972114 -396.971170 -397.014408  31.362 -1660.767202 -1669.581821 -1678.471741 -1552.034325
31198    gdb_31199                 CNc1c(cco1)C#C       2.27409    1.561690    0.937400   1.7195   83.40 -0.1802  0.0194  0.1996  1209.9029  0.123620 -400.742916 -400.734086 -400.733142 -400.776684  32.394 -1672.412514 -1681.092846 -1689.982766 -1564.095675
31199    gdb_31200                 CNc1c(cco1)C#N       2.30836    1.555360    0.937570   4.6398   77.15 -0.2026  0.0017  0.2043  1185.3123  0.113620 -416.851274 -416.842841 -416.841897 -416.884919  30.075 -1591.803963 -1599.844236 -1608.141160 -1489.787315
31200    gdb_31201              CNc1c(nc[nH]1)C#C       2.17033    1.623370    0.949490   4.9860   82.88 -0.1852  0.0226  0.2078  1198.5092  0.124800 -396.928027 -396.919203 -396.918258 -396.962173  32.203 -1627.696223 -1636.379692 -1645.268985 -1519.256392
31201    gdb_31202              CNc1c(nc[nH]1)C#N       2.24740    1.592420    0.943910   8.0471   76.68 -0.2072  0.0056  0.2128  1178.1744  0.114734 -413.036046 -413.027660 -413.026716 -413.069646  29.984 -1546.874946 -1554.944084 -1563.241008 -1444.469870
31202    gdb_31203                 CNc1c(nco1)C#C       2.35333    1.548320    0.946000   3.6761   79.55 -0.1934  0.0083  0.2017  1186.2915  0.112224 -416.801354 -416.792747 -416.791803 -416.835013  31.044 -1560.478714 -1568.409800 -1576.706724 -1458.470851
31203    gdb_31204                 CNc1c(nco1)C#N       2.39361    1.540350    0.945640   6.2034   73.37 -0.2185 -0.0095  0.2089  1162.4368  0.102082 -432.907915 -432.899669 -432.898724 -432.941491  28.838 -1478.742529 -1486.010965 -1493.714266 -1383.059956
31204    gdb_31205              COc1c(cc[nH]1)C#C       2.25079    1.736060    0.986210   2.0275   80.92 -0.1849  0.0306  0.2155  1146.6543  0.123716 -400.743700 -400.734884 -400.733940 -400.777754  32.530 -1672.904481 -1681.593598 -1690.483518 -1564.767110
31205    gdb_31206              COc1c(cc[nH]1)C#N       2.30695    1.570750    0.940130   7.7809   76.27 -0.2084  0.0127  0.2211  1180.4081  0.113704 -416.848574 -416.840244 -416.839300 -416.882169  30.043 -1590.109689 -1598.214595 -1606.511519 -1488.061665
31206    gdb_31207                 COc1c(cco1)C#C       2.43931    1.526150    0.944420   2.1039   78.65 -0.1953  0.0148  0.2100  1186.3160  0.111148 -420.612632 -420.604076 -420.603132 -420.646429  31.036 -1602.929070 -1610.892787 -1619.189711 -1501.367993
31207    gdb_31208                 COc1c(cco1)C#N       2.44053    1.537910    0.949110   5.7419   72.38 -0.2228 -0.0066  0.2162  1158.0988  0.101282 -436.719971 -436.711893 -436.710949 -436.753384  28.573 -1521.681087 -1529.055573 -1536.759501 -1426.256421
31208    gdb_31209              COc1c(nc[nH]1)C#C       2.37850    1.555070    0.946020   5.8066   78.84 -0.1943  0.0234  0.2177  1182.4192  0.112039 -416.795411 -416.786801 -416.785857 -416.829680  31.146 -1556.749428 -1564.678631 -1572.975555 -1455.124345
31209    gdb_31210              COc1c(nc[nH]1)C#N       2.38529    1.564530    0.950600   9.0711   72.37 -0.2243  0.0013  0.2256  1154.8651  0.102204 -432.902695 -432.894596 -432.893651 -432.936270  28.657 -1475.466932 -1482.827612 -1490.530913 -1379.783732
31210    gdb_31211                 COc1c(nco1)C#C       2.52064    1.519870    0.953910   3.6748   74.84 -0.2083  0.0025  0.2109  1161.7758  0.099656 -436.669901 -436.661524 -436.660580 -436.703850  29.734 -1490.261711 -1497.448572 -1505.152500 -1395.173390
31211    gdb_31212                 COc1c(nco1)C#N       2.52462    1.529850    0.958420   6.9245   68.59 -0.2399 -0.0194  0.2205  1134.2705  0.089686 -452.775168 -452.767260 -452.766316 -452.808600  27.361 -1407.713530 -1414.305512 -1421.416444 -1318.678161
31212    gdb_31213                 c1coc(c1C#N)CN       2.11852    1.589600    0.949970   4.6553   74.55 -0.2445 -0.0273  0.2172  1180.7194  0.114270 -416.844410 -416.836184 -416.835240 -416.878023  29.511 -1587.496741 -1595.666908 -1603.963832 -1485.460013
31213    gdb_31214               c1nc(c(o1)CN)C#N       2.19045    1.768000    0.990270   5.9227   70.16 -0.2545 -0.0342  0.2203  1108.5237  0.102561 -432.900509 -432.892440 -432.891496 -432.934316  28.421 -1474.095197 -1481.474703 -1489.178631 -1378.557579
31214    gdb_31215                C#Cc1cc[nH]c1CO       2.25981    1.491740    0.912010   2.7764   81.83 -0.1981  0.0150  0.2131  1221.1071  0.124301 -400.751976 -400.743285 -400.742341 -400.785615  32.328 -1678.097745 -1686.865301 -1695.755221 -1569.699958
31215    gdb_31216              c1c[nH]c(c1C#N)CO       2.29116    1.491540    0.914460   5.7461   75.30 -0.2244 -0.0047  0.2197  1193.4920  0.114388 -416.860633 -416.852383 -416.851439 -416.894129  29.859 -1597.676820 -1605.831927 -1614.128851 -1495.566673
31216    gdb_31217                   C#Cc1ccoc1CO       2.21361    1.686580    0.991470   1.6996   76.34 -0.2239 -0.0143  0.2096  1132.4068  0.111797 -420.617277 -420.608888 -420.607944 -420.651024  30.856 -1605.843849 -1613.912360 -1622.209284 -1504.251397
31217    gdb_31218                 c1coc(c1C#N)CO       2.29456    1.682780    0.993350   4.0623   70.30 -0.2492 -0.0331  0.2161  1105.2477  0.101631 -436.722753 -436.714756 -436.713812 -436.756202  28.617 -1523.426817 -1530.852131 -1538.556059 -1428.024741
31218    gdb_31219              C#Cc1c([nH]cn1)CO       2.33241    1.488300    0.923340   4.5689   77.42 -0.2107  0.0042  0.2150  1193.8651  0.112906 -416.808845 -416.800384 -416.799440 -416.842395  30.913 -1565.179383 -1573.202086 -1581.499010 -1463.103122
31219    gdb_31220            c1[nH]c(c(n1)C#N)CO       2.36952    1.486460    0.925380   7.1688   70.95 -0.2416 -0.0168  0.2248  1167.0471  0.102832 -432.915429 -432.907374 -432.906430 -432.948871  28.575 -1483.457631 -1490.845922 -1498.549850 -1387.690973
31220    gdb_31221                 C#Cc1c(ocn1)CO       2.24055    1.730870    0.996680   1.3718   72.24 -0.2375 -0.0237  0.2138  1105.5474  0.100310 -436.675499 -436.667310 -436.666365 -436.709065  29.575 -1493.774507 -1501.079339 -1508.782640 -1398.445850
31221    gdb_31222               c1nc(c(o1)CO)C#N       2.28780    1.736350    1.000480   4.8221   66.24 -0.2679 -0.0437  0.2242  1079.5551  0.089993 -452.779058 -452.771210 -452.770265 -452.812471  27.470 -1410.154540 -1416.784173 -1423.894477 -1321.107248
31222    gdb_31223                 CCc1cc[nH]c1CC       2.02252    1.368080    0.903340   1.7709   90.49 -0.1901  0.0485  0.2386  1391.1200  0.194799 -367.265429 -367.255568 -367.254624 -367.301122  36.419 -2135.942117 -2149.307431 -2161.755327 -1988.976372
31223    gdb_31224                    CCc1ccoc1CC       2.18941    1.312480    0.898600   0.6360   86.34 -0.2069  0.0258  0.2327  1380.0120  0.182340 -387.136783 -387.127199 -387.126255 -387.172317  34.952 -2067.486533 -2080.137114 -2091.992014 -1927.158578
31224    gdb_31225               CCc1c(nc[nH]1)CC       2.22111    1.306990    0.900380   3.4785   86.33 -0.2066  0.0366  0.2432  1375.9370  0.183592 -383.328476 -383.318873 -383.317929 -383.363878  34.999 -2026.900506 -2039.538537 -2051.393437 -1886.129529
31225    gdb_31226                  CCc1c(ocn1)CC       2.35991    1.276130    0.901990   1.7519   82.24 -0.2259  0.0108  0.2368  1359.8614  0.171181 -403.201118 -403.191785 -403.190841 -403.236089  33.635 -1959.253153 -1971.172059 -1982.433963 -1824.949284
31226    gdb_31227               CCc1c(cc[nH]1)CO       2.08356    1.353290    0.896720   2.0007   83.85 -0.1946  0.0448  0.2394  1344.2600  0.171304 -403.184400 -403.174744 -403.173800 -403.220651  35.048 -1948.762457 -1960.478678 -1971.740582 -1815.261800
31227    gdb_31228                  CCc1c(cco1)CO       2.27605    1.291700    0.889620   1.7241   79.57 -0.2110  0.0229  0.2339  1334.0720  0.158844 -423.055206 -423.045866 -423.044922 -423.090479  33.627 -1879.962998 -1890.988959 -1901.657867 -1752.586201
31228    gdb_31229               CCc1c(nc[nH]1)CO       1.79003    1.678180    0.960370   3.7723   78.49 -0.2127  0.0263  0.2391  1258.1637  0.160559 -419.249541 -419.240318 -419.239374 -419.284284  33.471 -1841.034850 -1852.133602 -1862.802510 -1712.965283
31229    gdb_31230                  CCc1c(nco1)CO       1.86793    1.659310    0.958040   1.5170   74.40 -0.2314  0.0025  0.2339  1239.3308  0.148027 -439.120701 -439.111720 -439.110775 -439.155242  32.166 -1772.457529 -1782.819585 -1792.894869 -1650.998769
31230    gdb_31231                 CCc1cc[nH]c1CO       2.20378    1.322460    0.888780   2.0692   83.56 -0.1920  0.0412  0.2332  1345.6168  0.171510 -403.186156 -403.176667 -403.175723 -403.221161  34.869 -1949.864363 -1961.685378 -1972.947282 -1815.581830
31231    gdb_31232               CCc1c([nH]cn1)CO       2.41771    1.264020    0.887790   3.8039   79.34 -0.2094  0.0303  0.2397  1330.4564  0.160243 -419.248631 -419.239348 -419.238404 -419.283590  33.504 -1840.463817 -1851.524918 -1862.193826 -1712.529792
31232    gdb_31233                    CCc1ccoc1CO       1.78215    1.644820    0.950070   1.3062   78.79 -0.2160  0.0121  0.2281  1272.6170  0.159173 -423.055773 -423.046505 -423.045561 -423.090800  33.513 -1880.318796 -1891.389937 -1902.058845 -1752.787632
31233    gdb_31234                  CCc1c(ocn1)CO       1.77829    1.768090    0.999370   1.2790   74.31 -0.2359 -0.0039  0.2320  1209.8015  0.147790 -439.119091 -439.109999 -439.109055 -439.154286  32.235 -1771.447239 -1781.739642 -1791.815554 -1650.398871
31234    gdb_31235               CCc1c(cc[nH]1)NC       2.14380    1.372890    0.896100   1.4029   88.05 -0.1638  0.0490  0.2128  1365.9436  0.183385 -383.301783 -383.291955 -383.291011 -383.337165  36.179 -2010.150408 -2022.647250 -2034.502150 -1869.366881
31235    gdb_31236                  CCc1c(cco1)NC       2.32045    1.303740    0.897110   1.4953   84.11 -0.1780  0.0288  0.2067  1355.2756  0.170920 -403.172848 -403.163234 -403.162290 -403.208737  34.665 -1941.513474 -1953.256049 -1964.517953 -1807.785658
31236    gdb_31237               CCc1c(nc[nH]1)NC       2.31239    1.329410    0.904220   2.9713   84.11 -0.1709  0.0374  0.2083  1343.4100  0.172150 -399.367592 -399.357937 -399.356993 -399.402967  34.792 -1902.841976 -1914.558197 -1925.820101 -1768.431431
31237    gdb_31238                  CCc1c(nco1)NC       2.48272    1.276950    0.906670   1.8398   80.29 -0.1870  0.0138  0.2008  1330.9464  0.159730 -419.239819 -419.230391 -419.229446 -419.275226  33.366 -1834.934207 -1845.904320 -1856.572600 -1707.281307
31238    gdb_31239                 CCc1cc[nH]c1NC       1.85590    1.587690    0.957530   1.2486   86.58 -0.1851  0.0533  0.2384  1308.1239  0.183500 -383.302977 -383.293202 -383.292258 -383.338360  35.833 -2010.899654 -2023.429753 -2035.284653 -1870.116755
31239    gdb_31240                    CCc1ccoc1NC       2.23534    1.364260    0.911680   1.4034   84.12 -0.1754  0.0398  0.2152  1337.8211  0.170931 -403.175412 -403.165819 -403.164875 -403.210905  34.692 -1943.122407 -1954.878160 -1966.140064 -1809.146098
31240    gdb_31241                  CCc1c(ocn1)NC       2.38854    1.312570    0.922670   2.5748   80.03 -0.1932  0.0216  0.2148  1316.7151  0.159721 -419.238750 -419.229389 -419.228445 -419.273878  33.345 -1834.263400 -1845.275556 -1855.944464 -1706.435424
31241    gdb_31242                 CCc1cc[nH]c1OC       2.03897    1.486460    0.943970   2.0512   82.92 -0.1903  0.0527  0.2431  1304.3518  0.170720 -403.177155 -403.167468 -403.166524 -403.212403  34.975 -1944.216155 -1955.912923 -1967.174827 -1810.086106
31242    gdb_31243               CCc1c([nH]cn1)OC       2.15840    1.456100    0.951990   3.5415   78.91 -0.2070  0.0382  0.2451  1279.7396  0.159502 -419.238390 -419.228962 -419.228018 -419.273556  33.520 -1834.037497 -1845.007609 -1855.676517 -1706.233367
31243    gdb_31244               CCc1c(cc[nH]1)OC       2.21855    1.384180    0.910010   1.2157   84.19 -0.1758  0.0481  0.2238  1333.9225  0.170923 -403.178153 -403.168517 -403.167573 -403.213616  34.970 -1944.842409 -1956.571179 -1967.833083 -1810.847274
31244    gdb_31245                  CCc1c(cco1)OC       2.38694    1.330580    0.907290   1.4873   80.30 -0.1923  0.0236  0.2159  1322.6634  0.158526 -423.047739 -423.038420 -423.037476 -423.082853  33.419 -1875.277389 -1886.316527 -1896.985435 -1747.800818
31245    gdb_31246               CCc1c(nc[nH]1)OC       2.42087    1.334420    0.915380   2.5143   80.17 -0.1863  0.0335  0.2198  1313.0785  0.159817 -419.245577 -419.236175 -419.235230 -419.280798  33.468 -1838.547404 -1849.533832 -1860.202112 -1710.777787
31246    gdb_31247                  CCc1c(nco1)OC       2.56616    1.301950    0.917230   0.3193   76.33 -0.2044  0.0069  0.2113  1297.9454  0.147339 -439.116006 -439.106840 -439.105896 -439.151089  32.090 -1769.511374 -1779.757341 -1789.833253 -1648.392724
31247    gdb_31248                    CCc1ccoc1OC       2.30790    1.374920    0.925920   1.0229   79.54 -0.1968  0.0310  0.2278  1306.2908  0.158395 -423.050298 -423.040872 -423.039928 -423.085845  33.474 -1876.883184 -1887.855179 -1898.524087 -1749.678325
31248    gdb_31249                  CCc1c(ocn1)OC       2.32226    1.388320    0.954280   2.3164   75.33 -0.2170  0.0127  0.2297  1268.3380  0.147137 -439.112457 -439.103276 -439.102332 -439.147561  32.160 -1767.284345 -1777.520899 -1787.596811 -1646.178873
31249    gdb_31250               CNc1c(cc[nH]1)CO       1.83032    1.745550    0.971050   1.8071   79.99 -0.1757  0.0454  0.2210  1235.3809  0.160759 -419.227713 -419.218431 -419.217487 -419.262095  34.176 -1827.337583 -1838.399312 -1849.068220 -1699.041486
31250    gdb_31251                  CNc1c(cco1)CO       1.95483    1.718220    0.956510   1.1981   76.84 -0.1751  0.0358  0.2109  1220.4136  0.148164 -439.100410 -439.091368 -439.090424 -439.134513  33.012 -1759.724744 -1770.048522 -1780.124434 -1637.991135
31251    gdb_31252               CNc1c(nc[nH]1)CO       1.91167    1.754290    0.958280   4.0629   76.35 -0.1790  0.0450  0.2240  1216.0309  0.149328 -435.288730 -435.279678 -435.278734 -435.322923  33.007 -1717.022129 -1727.339004 -1737.414916 -1594.984806
31252    gdb_31253                  CNc1c(nco1)CO       1.98784    1.728570    0.964160   2.4118   72.75 -0.1907  0.0197  0.2104  1195.4787  0.136804 -455.162468 -455.153596 -455.152652 -455.196620  31.724 -1650.062526 -1659.603800 -1669.086716 -1534.737039
31253    gdb_31254                 CNc1cc[nH]c1CO       2.49770    1.244010    0.866380   0.7646   81.00 -0.1730  0.0361  0.2092  1341.4848  0.160416 -419.224858 -419.215449 -419.214505 -419.259662  34.530 -1825.546045 -1836.528080 -1847.196988 -1697.514756
31254    gdb_31255               CNc1c([nH]cn1)CO       2.68573    1.226890    0.878200   3.2759   77.82 -0.1739  0.0319  0.2058  1314.3218  0.148796 -435.288266 -435.278933 -435.277989 -435.323258  33.271 -1716.730965 -1726.871510 -1736.947422 -1595.195021
31255    gdb_31256                    CNc1ccoc1CO       1.90379    1.694540    0.940330   1.6193   76.85 -0.1828  0.0178  0.2006  1238.2884  0.148156 -439.095661 -439.086630 -439.085686 -439.129840  32.933 -1756.744703 -1767.075384 -1777.151296 -1635.058786
31256    gdb_31257                  CNc1c(ocn1)CO       1.99378    1.676230    0.951850   1.3252   72.88 -0.1912  0.0046  0.1958  1209.9882  0.136863 -455.161378 -455.152466 -455.151521 -455.195643  31.672 -1649.378541 -1658.894715 -1668.377004 -1534.123963
31257    gdb_31258                    CNc1ccoc1NC       2.30776    1.383020    0.918740   0.9248   80.86 -0.1793  0.0289  0.2082  1305.5155  0.159900 -419.213512 -419.204119 -419.203175 -419.248340  33.871 -1818.426328 -1829.418403 -1840.087311 -1690.410100
31258    gdb_31259               CNc1c(nc[nH]1)NC       2.00758    1.706800    1.023850   2.3583   79.00 -0.1791  0.0406  0.2197  1198.3989  0.161272 -415.403822 -415.394455 -415.393511 -415.438459  33.865 -1776.972456 -1787.980219 -1798.649127 -1648.476183
31259    gdb_31260                  CNc1c(ocn1)NC       2.38427    1.384490    0.945650   1.7892   76.81 -0.1911  0.0220  0.2131  1267.7726  0.148715 -435.277759 -435.268570 -435.267626 -435.312474  32.540 -1710.137728 -1720.368634 -1730.444546 -1588.427964
31260    gdb_31261                 CNc1cc[nH]c1OC       2.10639    1.553190    0.946220   0.8635   80.14 -0.1634  0.0557  0.2191  1263.6190  0.159511 -419.213242 -419.203664 -419.202720 -419.248225  34.639 -1818.256901 -1829.132887 -1839.801795 -1690.337936
31261    gdb_31262               CNc1c([nH]cn1)OC       2.22141    1.534190    0.959480   2.4386   76.25 -0.1719  0.0411  0.2130  1234.4528  0.148317 -435.277244 -435.267866 -435.266922 -435.312391  33.176 -1709.814560 -1719.926868 -1730.002780 -1588.375881
31262    gdb_31263               CNc1c(cc[nH]1)OC       2.07259    1.575200    0.951690   0.3987   80.03 -0.1772  0.0510  0.2282  1261.2821  0.159776 -419.214845 -419.205346 -419.204402 -419.249973  34.278 -1819.262798 -1830.188357 -1840.857265 -1691.434822
31263    gdb_31264                  CNc1c(cco1)OC       2.38678    1.403480    0.932400   0.7949   77.26 -0.1757  0.0346  0.2103  1271.0738  0.147097 -439.084674 -439.075308 -439.074364 -439.119857  33.063 -1749.850262 -1759.970727 -1770.046639 -1628.794363
31264    gdb_31265               CNc1c(nc[nH]1)OC       2.18278    1.561160    0.965560   1.7342   75.90 -0.1889  0.0360  0.2250  1231.0964  0.148647 -435.281719 -435.272429 -435.271485 -435.316751  32.792 -1712.622663 -1722.790191 -1732.866104 -1591.111820
31265    gdb_31266                  CNc1c(nco1)OC       2.61120    1.346780    0.930990   1.1722   73.61 -0.1850  0.0131  0.1982  1256.8074  0.135927 -455.151702 -455.142509 -455.141565 -455.187141  31.742 -1643.306764 -1652.646608 -1662.129524 -1528.788882
31266    gdb_31267                    CNc1ccoc1OC       2.40085    1.392400    0.929060   0.7225   76.79 -0.1774  0.0312  0.2086  1274.4895  0.147195 -439.085352 -439.076010 -439.075065 -439.120548  32.986 -1750.275713 -1760.411239 -1770.486523 -1629.227972
31267    gdb_31268                  CNc1c(ocn1)OC       2.56053    1.364640    0.937210   1.6641   73.09 -0.1860  0.0138  0.1998  1250.9478  0.135918 -455.150037 -455.140878 -455.139933 -455.184984  31.744 -1642.261962 -1651.623141 -1661.105429 -1527.435345
31268    gdb_31269                  COc1c(ocn1)CN       2.07493    1.641770    0.954950   1.1744   71.82 -0.2081  0.0029  0.2110  1210.8789  0.136779 -455.155769 -455.146702 -455.145758 -455.191208  31.493 -1645.858843 -1655.277753 -1664.760669 -1531.340961
31269    gdb_31270               COc1c(cc[nH]1)CO       2.05185    1.674300    1.013200   0.7928   76.10 -0.1912  0.0459  0.2371  1180.6590  0.147732 -439.098463 -439.089279 -439.088335 -439.132630  33.426 -1758.502984 -1768.737655 -1778.813567 -1636.809536
31270    gdb_31271                  COc1c(cco1)CO       2.37205    1.357550    0.926910   0.8487   72.74 -0.1991  0.0303  0.2294  1255.3534  0.134911 -458.969020 -458.959814 -458.958870 -459.004554  32.175 -1689.547275 -1698.879589 -1708.362505 -1575.449196
31271    gdb_31272               COc1c(nc[nH]1)CO       2.02419    1.726930    1.022480   3.3673   71.30 -0.2111  0.0305  0.2416  1153.1600  0.136726 -455.161209 -455.152297 -455.151353 -455.195341  31.910 -1649.272492 -1658.788666 -1668.271582 -1533.934455
31272    gdb_31273                  COc1c(nco1)CO       2.45564    1.350060    0.944030   2.9181   67.99 -0.2265  0.0033  0.2298  1224.4838  0.123983 -475.032676 -475.023810 -475.022866 -475.067653  30.655 -1580.887816 -1589.544303 -1598.434223 -1472.817589
31273    gdb_31274                 COc1cc[nH]c1CO       2.58728    1.270240    0.878160   0.9732   77.38 -0.1790  0.0414  0.2204  1307.2179  0.147674 -439.098545 -439.089280 -439.088335 -439.133336  33.423 -1758.554439 -1768.738283 -1778.813567 -1637.252557
31274    gdb_31275               COc1c([nH]cn1)CO       2.76694    1.252960    0.890570   2.5585   73.31 -0.1900  0.0285  0.2185  1278.7934  0.136514 -455.165781 -455.156702 -455.155758 -455.200547  31.973 -1652.141463 -1661.552843 -1671.035759 -1537.201267
31275    gdb_31276                    COc1ccoc1CO       1.93573    1.749040    0.954430   3.1540   71.91 -0.2031  0.0153  0.2184  1204.3762  0.135328 -458.965749 -458.956740 -458.955795 -459.000857  31.924 -1687.494693 -1696.950626 -1706.432914 -1573.129295
31276    gdb_31277                  COc1c(ocn1)CO       2.50569    1.331230    0.922280   1.7332   69.08 -0.2177 -0.0062  0.2116  1240.3045  0.124086 -475.035093 -475.026251 -475.025307 -475.069703  30.671 -1582.404506 -1591.076052 -1599.965972 -1474.103982
31277    gdb_31278                 COc1cc[nH]c1OC       2.04093    1.700300    0.964510   1.1552   76.36 -0.1705  0.0546  0.2252  1218.4915  0.146941 -439.087076 -439.077641 -439.076697 -439.122065  33.612 -1751.357539 -1761.434706 -1771.510618 -1630.179903
31278    gdb_31279                    COc1ccoc1OC       1.95572    1.896300    1.008670   1.5736   71.88 -0.1925  0.0286  0.2211  1159.8807  0.134642 -458.957798 -458.948764 -458.947819 -458.992420  31.894 -1682.505369 -1691.945614 -1701.427903 -1567.835002
31279    gdb_31280               COc1c(nc[nH]1)OC       2.14634    1.690670    0.978250   2.0044   72.48 -0.1798  0.0387  0.2185  1187.1725  0.135841 -455.153353 -455.144145 -455.143201 -455.188366  32.082 -1644.342781 -1653.673213 -1663.156129 -1529.557580
31280    gdb_31281                  COc1c(ocn1)OC       2.60487    1.394020    0.955890   1.3471   69.18 -0.2024  0.0069  0.2093  1215.6557  0.123252 -475.023147 -475.014160 -475.013216 -475.058287  30.608 -1574.908283 -1583.488841 -1592.378761 -1466.940339
31281    gdb_31282                c1nc(c(o1)CN)CO       1.98403    1.584690    0.935410   3.6724   70.91 -0.2324  0.0008  0.2332  1226.1736  0.137385 -455.160363 -455.151520 -455.150575 -455.194977  31.490 -1648.741619 -1658.301092 -1667.783380 -1533.706042
31282    gdb_31283               c1c[nH]c(c1CO)CO       2.43449    1.232840    0.866490   2.9651   76.88 -0.1946  0.0396  0.2342  1318.2296  0.147955 -439.104660 -439.095373 -439.094429 -439.139648  33.571 -1762.391657 -1772.561695 -1782.637607 -1641.213394
31283    gdb_31284                  c1coc(c1CO)CO       2.41604    1.543010    0.999900   2.3149   71.42 -0.2154  0.0121  0.2274  1152.3965  0.136738 -458.978487 -458.970146 -458.969202 -459.011761  31.115 -1695.487902 -1705.363012 -1714.845928 -1579.971653
31284    gdb_31285             c1[nH]c(c(n1)CO)CO       1.92496    1.629340    0.938810   2.5284   71.12 -0.2204  0.0168  0.2372  1213.9520  0.137494 -455.171093 -455.162269 -455.161325 -455.205384  31.880 -1655.474791 -1665.046186 -1674.529102 -1540.236528
31285    gdb_31286                c1nc(c(o1)CO)CO       1.88300    1.674980    0.957880   2.3191   67.01 -0.2419 -0.0088  0.2331  1189.7833  0.124596 -475.038557 -475.029825 -475.028881 -475.072954  30.840 -1584.578197 -1593.318770 -1602.208690 -1476.144014
31286    gdb_31287                CCc1cc[nH]c1C#C       1.92855    1.653790    0.945830   1.4950   90.49 -0.1970  0.0034  0.2004  1251.3992  0.147560 -364.830966 -364.821909 -364.820965 -364.865664  33.804 -1863.997914 -1874.313535 -1884.389447 -1743.149721
31287    gdb_31288                CCc1cc[nH]c1C#N       1.94194    1.659300    0.951090   4.2621   83.75 -0.2275 -0.0186  0.2089  1224.0105  0.137713 -380.936985 -380.928425 -380.927481 -380.970930  31.335 -1781.921620 -1791.659932 -1801.142848 -1666.978286
31288    gdb_31289              CCc1c([nH]cn1)C#C       2.09513    1.571190    0.947510   2.7322   85.94 -0.2121 -0.0073  0.2049  1232.0341  0.136367 -380.892123 -380.883381 -380.882437 -380.925947  32.372 -1753.770311 -1763.394416 -1772.877332 -1638.751049
31289    gdb_31290              CCc1c([nH]cn1)C#N       2.10848    1.575850    0.951730   3.3209   79.42 -0.2441 -0.0303  0.2138  1205.2220  0.126287 -396.996688 -396.988348 -396.987404 -397.030501  30.022 -1670.781618 -1679.768802 -1688.658722 -1562.132827
31290    gdb_31291                   CCc1ccoc1C#C       2.00070    1.620490    0.947380   1.2265   86.38 -0.2115 -0.0160  0.1956  1234.9057  0.135095 -384.696870 -384.688156 -384.687212 -384.730798  32.292 -1792.122406 -1801.764709 -1811.247625 -1677.528595
31291    gdb_31292                   CCc1ccoc1C#N       2.01362    1.626900    0.952350   4.8312   79.61 -0.2443 -0.0394  0.2049  1207.9552  0.125023 -400.800530 -400.792219 -400.791275 -400.834334  29.974 -1708.565817 -1717.571827 -1726.461747 -1600.271569
31292    gdb_31293                 CCc1c(ocn1)C#C       2.14711    1.560800    0.953460   0.8878   81.94 -0.2282 -0.0282  0.2000  1212.6928  0.123833 -400.759610 -400.751126 -400.750182 -400.793231  30.980 -1682.888149 -1691.785599 -1700.675519 -1574.479067
31293    gdb_31294                 CCc1c(ocn1)C#N       2.16845    1.756510    0.982130   2.9029   74.39 -0.2626 -0.0507  0.2118  1137.1714  0.113522 -416.859716 -416.851631 -416.850687 -416.893488  28.773 -1597.101394 -1605.360040 -1613.656964 -1495.164439
31294    gdb_31295                CNc1cc[nH]c1C#C       2.18004    1.560390    0.919780   0.9832   89.47 -0.1704  0.0114  0.1818  1241.6647  0.136053 -380.870939 -380.861840 -380.860895 -380.904721  33.863 -1740.477160 -1749.877245 -1759.359533 -1625.431543
31295    gdb_31296                CNc1cc[nH]c1C#N       2.21147    1.552180    0.920640   4.2970   82.60 -0.1941 -0.0083  0.1857  1217.2018  0.126277 -396.978196 -396.969593 -396.968649 -397.011678  31.364 -1659.177722 -1667.999871 -1676.889791 -1550.321225
31296    gdb_31297              CNc1c([nH]cn1)C#C       2.34225    1.515930    0.929570   1.7309   85.37 -0.1779  0.0023  0.1802  1216.1538  0.124797 -396.935870 -396.926959 -396.926015 -396.969640  32.476 -1632.617776 -1641.246652 -1650.136572 -1523.942002
31297    gdb_31298              CNc1c([nH]cn1)C#N       2.37118    1.510380    0.930340   3.1205   78.65 -0.2023 -0.0177  0.1846  1191.6686  0.114929 -413.042144 -413.033692 -413.032748 -413.075731  30.026 -1550.701496 -1558.729218 -1567.026142 -1448.288262
31298    gdb_31299                   CNc1ccoc1C#C       2.22355    1.556150    0.926100   2.3351   85.59 -0.1843 -0.0069  0.1773  1221.6010  0.123647 -400.737598 -400.728837 -400.727893 -400.771217  32.231 -1669.075421 -1677.799051 -1686.688971 -1560.665084
31299    gdb_31300                   CNc1ccoc1C#N       2.25721    1.547450    0.926340   5.5462   78.68 -0.2102 -0.0274  0.1828  1197.9668  0.113747 -416.842899 -416.834580 -416.833636 -416.876301  29.849 -1586.548575 -1594.660384 -1602.957308 -1484.379442
31300    gdb_31301                 CNc1c(ocn1)C#C       2.39958    1.504810    0.934240   1.4050   81.64 -0.1925 -0.0177  0.1748  1198.3479  0.112345 -416.803659 -416.795018 -416.794074 -416.837344  31.001 -1561.925122 -1569.834873 -1578.131797 -1459.933574
31301    gdb_31302                 CNc1c(ocn1)C#N       2.42876    1.499850    0.934610   3.9910   74.86 -0.2190 -0.0385  0.1805  1174.4759  0.102354 -432.907799 -432.899564 -432.898620 -432.941401  28.652 -1478.669738 -1485.945077 -1493.649005 -1383.003481
31302    gdb_31303                COc1cc[nH]c1C#C       2.29319    1.547910    0.929600   1.9570   85.01 -0.1843  0.0077  0.1920  1214.7620  0.123848 -400.742173 -400.733479 -400.732535 -400.775589  32.317 -1671.946275 -1680.711948 -1689.601868 -1563.408553
31303    gdb_31304                COc1cc[nH]c1C#N       2.30579    1.553890    0.933830   5.5540   78.07 -0.2134 -0.0140  0.1994  1187.2725  0.114029 -416.848734 -416.840529 -416.839585 -416.881900  29.793 -1590.210090 -1598.393435 -1606.690359 -1487.892865
31304    gdb_31305              COc1c([nH]cn1)C#C       2.46712    1.510970    0.942630   2.0798   80.72 -0.1946 -0.0032  0.1915  1186.5215  0.112606 -416.808836 -416.800336 -416.799392 -416.842214  30.893 -1565.173736 -1573.171966 -1581.468890 -1462.989543
31305    gdb_31306              COc1c([nH]cn1)C#N       2.47832    1.515960    0.946220   4.4902   73.92 -0.2245 -0.0255  0.1989  1159.6699  0.102772 -432.914030 -432.906021 -432.905077 -432.947130  28.384 -1482.579746 -1489.996903 -1497.700831 -1386.598480
31306    gdb_31307                   COc1ccoc1C#C       2.34164    1.545530    0.936590   2.6702   81.28 -0.1981 -0.0125  0.1856  1194.0551  0.111288 -420.607256 -420.598841 -420.597896 -420.640604  30.798 -1599.555582 -1607.607777 -1615.904073 -1497.712753
31307    gdb_31308                   COc1ccoc1C#N       2.35405    1.550900    0.940560   6.4600   74.23 -0.2299 -0.0354  0.1945  1167.3868  0.101397 -436.711429 -436.703484 -436.702540 -436.744504  28.348 -1516.320905 -1523.778850 -1531.482778 -1420.684141
31308    gdb_31309                 COc1c(ocn1)C#C       2.52698    1.503770    0.948400   0.8872   77.08 -0.2098 -0.0252  0.1846  1167.6234  0.100033 -436.674827 -436.666563 -436.665619 -436.708162  29.495 -1493.352821 -1500.610590 -1508.314518 -1397.879209
31309    gdb_31310                 COc1c(ocn1)C#N       2.53846    1.508580    0.951940   4.8199   70.17 -0.2426 -0.0488  0.1937  1141.3136  0.090082 -452.777453 -452.769647 -452.768702 -452.810515  27.098 -1409.147388 -1415.803376 -1422.913681 -1319.879840
31310    gdb_31311               c1nc(c(o1)C#N)CN       2.17149    1.792180    0.994330   3.6357   71.34 -0.2532 -0.0476  0.2056  1105.5359  0.102726 -432.900150 -432.892149 -432.891205 -432.933479  28.326 -1473.869921 -1481.292098 -1488.996026 -1378.032354
31311    gdb_31312              C#Cc1c(cc[nH]1)CO       2.14002    1.523490    0.914670   1.3324   83.72 -0.1993 -0.0001  0.1992  1224.1815  0.124121 -400.749113 -400.740334 -400.739390 -400.783119  32.452 -1676.301187 -1685.013522 -1693.903442 -1568.133696
31312    gdb_31313              c1c[nH]c(c1CO)C#N       2.19005    1.510160    0.913490   3.4086   76.89 -0.2288 -0.0221  0.2067  1199.6357  0.114153 -416.854870 -416.846533 -416.845589 -416.888656  30.032 -1594.060485 -1602.160999 -1610.457923 -1492.132316
31313    gdb_31314              C#Cc1c(nc[nH]1)CO       2.34576    1.462420    0.920940   4.4205   78.28 -0.2215 -0.0169  0.2045  1198.0341  0.113180 -416.812542 -416.804162 -416.803217 -416.846225  30.740 -1567.499284 -1575.572815 -1583.869112 -1465.506481
31314    gdb_31315            c1[nH]c(c(n1)CO)C#N       2.24277    1.745080    0.990160   4.1322   71.50 -0.2485 -0.0330  0.2155  1100.7082  0.102787 -432.914482 -432.906421 -432.905477 -432.948112  28.684 -1482.863380 -1490.247906 -1497.951834 -1387.214694
31315    gdb_31316                 C#Cc1c(cco1)CO       2.19589    1.518100    0.921440   1.7284   79.50 -0.2140 -0.0197  0.1943  1202.5269  0.111525 -420.614705 -420.606212 -420.605268 -420.648450  30.995 -1604.229896 -1612.233146 -1620.530070 -1502.636189
31316    gdb_31317                 c1coc(c1CO)C#N       2.23787    1.510290    0.921640   4.2935   72.68 -0.2457 -0.0433  0.2024  1177.6093  0.101427 -436.717940 -436.709853 -436.708909 -436.751516  28.694 -1520.406616 -1527.775455 -1535.479382 -1425.084234
31317    gdb_31318                 C#Cc1c(nco1)CO       2.21164    1.761660    0.989350   1.6909   74.04 -0.2351 -0.0342  0.2009  1108.0297  0.100259 -436.676931 -436.668686 -436.667742 -436.710513  29.667 -1494.673100 -1501.942792 -1509.646719 -1399.354483
31318    gdb_31319               c1nc(c(o1)C#N)CO       2.23568    1.772860    0.997530   3.5381   67.54 -0.2677 -0.0559  0.2118  1081.1184  0.090070 -452.778611 -452.770789 -452.769845 -452.811793  27.450 -1409.874044 -1416.519991 -1423.630923 -1320.681797
31319    gdb_31320                CCc1cc[nH]c1C=O       2.24097    1.406150    0.923150   2.7648   84.51 -0.2249 -0.0413  0.1836  1270.6498  0.148661 -402.015553 -402.006897 -402.005953 -402.049698  31.724 -1843.152065 -1853.718689 -1863.794601 -1721.700836
31320    gdb_31321              CCc1c([nH]cn1)C=O       2.50353    1.324070    0.915810   1.0273   79.73 -0.2422 -0.0520  0.1902  1260.0717  0.137240 -418.075530 -418.067060 -418.066115 -418.109518  30.483 -1732.184001 -1741.978162 -1751.460450 -1617.011627
31321    gdb_31322                   CCc1ccoc1C=O       2.31739    1.378900    0.918630   4.4651   80.18 -0.2418 -0.0539  0.1880  1260.9349  0.135738 -421.874989 -421.866468 -421.865523 -421.909168  30.660 -1767.217829 -1776.980614 -1786.462902 -1652.525499
31322    gdb_31323                 CCc1c(ocn1)C=O       2.51546    1.332380    0.920220   2.6303   75.52 -0.2596 -0.0659  0.1937  1242.0790  0.124348 -437.936975 -437.928636 -437.927692 -437.970855  29.458 -1657.510430 -1666.498242 -1675.388162 -1549.007849
31323    gdb_31324                CNc1cc[nH]c1C=O       2.73558    1.276620    0.877240   3.6840   84.08 -0.1933 -0.0291  0.1642  1280.7061  0.137149 -418.057273 -418.048584 -418.047640 -418.090801  31.799 -1720.727569 -1730.384305 -1739.867221 -1605.266541
31324    gdb_31325              CNc1c([nH]cn1)C=O       2.92628    1.261130    0.887840   2.1308   79.88 -0.2018 -0.0367  0.1651  1253.3548  0.125815 -434.121891 -434.113316 -434.112372 -434.155551  30.504 -1612.671775 -1621.510866 -1630.400786 -1503.670951
31325    gdb_31326                   CNc1ccoc1C=O       2.71214    1.292450    0.882150   5.8437   79.98 -0.2095 -0.0406  0.1689  1261.8992  0.124281 -437.917962 -437.909410 -437.908466 -437.951541  30.634 -1645.579602 -1654.433754 -1663.323674 -1536.888140
31326    gdb_31327                 CNc1c(ocn1)C=O       2.90514    1.273910    0.891980   4.3918   75.88 -0.2187 -0.0496  0.1691  1235.8106  0.112952 -453.984046 -453.975580 -453.974635 -454.017858  29.389 -1538.443735 -1546.462673 -1554.758969 -1436.275857
31327    gdb_31328                COc1cc[nH]c1C=O       2.74993    1.320900    0.897400   4.2693   78.82 -0.2116 -0.0337  0.1779  1239.9734  0.125050 -437.930163 -437.921860 -437.920916 -437.963429  30.167 -1653.235839 -1662.246241 -1671.136161 -1544.347967
31328    gdb_31329              COc1c([nH]cn1)C=O       2.95937    1.301750    0.909250   2.6724   74.35 -0.2228 -0.0436  0.1792  1211.9588  0.113730 -453.995848 -453.987687 -453.986743 -454.029135  28.839 -1545.849596 -1554.059924 -1562.356848 -1443.352276
31329    gdb_31330                   COc1ccoc1C=O       2.73036    1.338120    0.903190   6.0456   74.68 -0.2283 -0.0472  0.1811  1220.6453  0.112141 -457.788892 -457.780728 -457.779783 -457.822195  29.033 -1576.857953 -1585.067026 -1593.363323 -1474.730864
31330    gdb_31331                 COc1c(ocn1)C=O       2.94411    1.314960    0.914230   4.2719   70.35 -0.2412 -0.0585  0.1827  1194.0089  0.100799 -473.855794 -473.847741 -473.846797 -473.889155  27.797 -1470.235389 -1477.624935 -1485.328863 -1374.522069
31331    gdb_31332              c1c[nH]c(c1CO)C=O       2.67502    1.255970    0.871450   2.4080   77.69 -0.2257 -0.0437  0.1820  1259.6397  0.125105 -437.933351 -437.924922 -437.923978 -437.967242  30.424 -1655.236338 -1664.167673 -1673.057593 -1546.740659
31332    gdb_31333            c1[nH]c(c(n1)CO)C=O       2.04040    1.719080    0.953020   2.1078   71.45 -0.2452 -0.0551  0.1901  1153.0712  0.114168 -453.995109 -453.987060 -453.986116 -454.028251  28.981 -1545.385867 -1553.666476 -1561.963400 -1442.797558
31333    gdb_31334                 c1coc(c1CO)C=O       2.67751    1.270300    0.877720   4.4031   73.29 -0.2424 -0.0574  0.1850  1238.7443  0.112089 -457.792590 -457.784282 -457.783338 -457.826429  29.402 -1579.178482 -1587.297193 -1595.594117 -1477.387737
31334    gdb_31335               c1nc(c(o1)C=O)CO       2.03449    1.741460    0.954160   2.8210   67.31 -0.2575 -0.0682  0.1893  1137.6268  0.101116 -473.855532 -473.847564 -473.846620 -473.888743  28.053 -1470.070982 -1477.513866 -1485.217794 -1374.263535
31335    gdb_31336                  CCc1ccn2c1CC2       3.16378    1.242300    0.965050   1.9604   88.42 -0.1923  0.0561  0.2485  1281.4718  0.172461 -366.022046 -366.013430 -366.012485 -366.056514  31.947 -1983.559714 -1995.929171 -2007.190448 -1849.196232
31336    gdb_31337                CCc1c2n(cn1)CC2       2.82193    1.472940    0.991800   3.6585   83.13 -0.2065  0.0444  0.2509  1204.8800  0.161290 -382.081585 -382.073256 -382.072311 -382.115789  30.606 -1872.316801 -1883.977173 -1894.645454 -1744.165031
31337    gdb_31338                  CNc1ccn2c1CC2       3.75335    1.211610    0.935600   1.4502   86.13 -0.1636  0.0523  0.2159  1267.8845  0.161348 -382.057252 -382.048826 -382.047881 -382.090841  31.524 -1857.047625 -1868.647128 -1879.315409 -1728.509936
31338    gdb_31339                CNc1c2n(cn1)CC2       3.98866    1.215480    0.951850   3.3276   82.10 -0.1701  0.0453  0.2154  1237.5012  0.150178 -398.120657 -398.112399 -398.111455 -398.154148  30.237 -1748.230661 -1759.046406 -1769.122319 -1626.008851
31339    gdb_31340                  COc1ccn2c1CC2       3.79527    1.240150    0.951660   1.3051   81.92 -0.1781  0.0541  0.2321  1232.2945  0.148776 -401.932441 -401.924129 -401.923185 -401.967677  30.343 -1790.998537 -1801.781024 -1811.856936 -1670.231920
31340    gdb_31341                COc1c2n(cn1)CC2       4.05263    1.247070    0.971200   2.8593   77.79 -0.1873  0.0396  0.2268  1199.0254  0.137844 -417.997392 -417.989436 -417.988491 -418.030487  28.936 -1683.151703 -1693.268403 -1702.750692 -1567.418963
31341    gdb_31342                c1cn2c(c1CO)CC2       3.29452    1.229940    0.958050   2.1900   81.75 -0.1971  0.0518  0.2489  1233.4530  0.149013 -401.940802 -401.932406 -401.931462 -401.975409  30.604 -1796.245140 -1806.974916 -1817.050828 -1675.083820
31342    gdb_31343                c1nc(c2n1CC2)CO       3.83582    1.195750    0.949400   5.2159   76.36 -0.2180  0.0316  0.2496  1213.3113  0.138379 -418.003763 -417.995875 -417.994931 -418.037162  28.938 -1687.149563 -1697.308934 -1706.791850 -1571.607586
31343    gdb_31344               CCC1=CC(=N)N=CN1       3.42744    1.137170    0.909880   6.3721   84.82 -0.2043 -0.0132  0.1911  1297.8348  0.150023 -398.177549 -398.169101 -398.168157 -398.211061  31.537 -1783.930903 -1794.627422 -1804.703334 -1661.722271
31344    gdb_31345               CCC1=CC(=N)N=CO1       3.58987    1.147120    0.924110   3.9385   80.46 -0.2328 -0.0265  0.2062  1268.0962  0.137407 -418.048438 -418.040267 -418.039323 -418.081740  30.164 -1715.183527 -1725.165313 -1734.648229 -1599.580682
31345    gdb_31346              CCc1cc(=O)cc[nH]1       3.24430    1.136210    0.898080   6.7979   82.91 -0.2099 -0.0076  0.2022  1306.5569  0.149469 -402.017940 -402.009558 -402.008614 -402.051389  31.600 -1844.649929 -1855.388491 -1865.464403 -1722.761954
31346    gdb_31347                 CCc1cc(=O)cco1       3.42157    1.141610    0.909780   4.4125   78.64 -0.2304 -0.0319  0.1985  1278.3166  0.136701 -421.884362 -421.876206 -421.875262 -421.917612  30.312 -1773.099471 -1783.091296 -1792.574212 -1657.824185
31347    gdb_31348              CCc1cc(=O)nc[nH]1       3.42843    1.136250    0.910130   7.9187   78.25 -0.2266 -0.0211  0.2055  1276.1375  0.137720 -418.074912 -418.066644 -418.065700 -418.108420  30.479 -1731.796201 -1741.717118 -1751.200034 -1616.322622
31348    gdb_31349                 CCc1cc(=O)nco1       3.59738    1.145330    0.923650   5.6736   74.08 -0.2480 -0.0413  0.2068  1247.0743  0.124891 -437.943718 -437.935641 -437.934697 -437.977089  29.318 -1661.741723 -1670.893942 -1679.783862 -1552.919740
31349    gdb_31350               CCC1=NC(=N)C=CO1       3.34246    1.214600    0.950440   3.8000   79.63 -0.2337 -0.0244  0.2094  1242.4350  0.137289 -418.049656 -418.041442 -418.040498 -418.083194  30.278 -1715.947833 -1725.902636 -1735.385552 -1600.493080
31350    gdb_31351               CCC1=NC(=N)N=CN1       2.95958    1.338750    0.932330   6.8887   79.12 -0.2260 -0.0283  0.1977  1231.6476  0.137855 -414.233875 -414.225435 -414.224491 -414.268000  30.634 -1670.671804 -1680.484162 -1689.967078 -1555.225208
31351    gdb_31352               CCC1=NC(=N)N=CO1       3.53951    1.212320    0.964030   4.6294   75.29 -0.2559 -0.0389  0.2170  1214.2003  0.125435 -434.105462 -434.097330 -434.096386 -434.139218  29.260 -1602.362429 -1611.479508 -1620.369428 -1493.421847
31352    gdb_31353              CCc1[nH]ccc(=O)n1       2.81657    1.347190    0.921620   7.2928   77.70 -0.2263 -0.0195  0.2068  1239.7482  0.137398 -418.077510 -418.069164 -418.068220 -418.111269  30.687 -1733.426469 -1743.298441 -1752.781357 -1618.110395
31353    gdb_31354                 CCc1nc(=O)cco1       3.36203    1.210710    0.951430   5.1386   73.66 -0.2462 -0.0405  0.2057  1222.7790  0.124763 -437.944800 -437.936671 -437.935727 -437.978472  29.431 -1662.420688 -1671.540276 -1680.430196 -1553.787585
31354    gdb_31355                 CCc1nc(=O)nco1       3.02955    1.345480    0.942450   5.8094   68.69 -0.2640 -0.0511  0.2129  1189.4061  0.112670 -454.003271 -453.995181 -453.994237 -454.037218  28.523 -1550.507596 -1558.762476 -1567.059400 -1448.424431
31355    gdb_31356               CNC1=CC(=N)N=CO1       4.06156    1.154720    0.910870   5.3676   79.51 -0.2052 -0.0202  0.1850  1239.9973  0.126117 -434.093663 -434.085429 -434.084484 -434.127008  29.952 -1594.958451 -1604.011523 -1612.900815 -1485.759962
31356    gdb_31357              CNc1cc(=O)cc[nH]1       3.70485    1.132150    0.879820   7.7245   81.04 -0.2007  0.0010  0.2017  1282.8362  0.137979 -418.060470 -418.052019 -418.051074 -418.093839  31.528 -1722.733716 -1732.539799 -1742.022087 -1607.172913
31357    gdb_31358                 CNc1cc(=O)cco1       3.90667    1.146060    0.894240   5.8485   77.50 -0.2150 -0.0167  0.1983  1250.7401  0.125271 -437.931141 -437.922859 -437.921915 -437.964417  30.270 -1653.849543 -1662.873122 -1671.763042 -1544.967946
31358    gdb_31359              CNc1cc(=O)nc[nH]1       3.91498    1.135340    0.891150   9.1770   76.64 -0.2129 -0.0106  0.2023  1252.3259  0.126254 -434.118464 -434.110124 -434.109180 -434.151895  30.431 -1610.521301 -1619.507858 -1628.397778 -1501.376778
31359    gdb_31360                 CNc1cc(=O)nco1       4.10703    1.150890    0.906670   7.3605   73.23 -0.2253 -0.0271  0.1983  1220.5278  0.113460 -453.991734 -453.983510 -453.982565 -454.025212  29.296 -1543.268024 -1551.438819 -1559.735115 -1440.890558
31360    gdb_31361               CNC1=NC(=N)C=CO1       3.85320    1.214130    0.929580   5.2494   78.22 -0.2179 -0.0123  0.2056  1218.6818  0.126148 -434.103858 -434.095528 -434.094584 -434.137437  30.042 -1601.355905 -1610.348736 -1619.238656 -1492.304253
31361    gdb_31362        CNC1=[NH+]C(=N)N=C[N-]1       4.00074    1.187360    0.921120   5.2907   78.14 -0.2170 -0.0250  0.1920  1225.0124  0.127346 -430.302901 -430.294484 -430.293540 -430.337010  30.023 -1565.382069 -1574.319680 -1583.209600 -1456.302807
31362    gdb_31363               CNC1=NC(=N)N=CO1       4.08281    1.214050    0.942260   6.0614   74.17 -0.2291 -0.0291  0.1999  1190.6643  0.114350 -450.160512 -450.152270 -450.151326 -450.194360  28.979 -1488.302628 -1496.461500 -1504.758424 -1385.797151
31363    gdb_31364              CNc1[nH]ccc(=O)n1       2.89658    1.388770    0.945110   7.9442   75.55 -0.2193 -0.0111  0.2082  1191.3762  0.126261 -434.129237 -434.120843 -434.119899 -434.162438  30.679 -1617.281456 -1626.234127 -1635.124047 -1507.992606
31364    gdb_31365                 CNc1nc(=O)cco1       2.97826    1.385890    0.951670   6.0430   71.51 -0.2348 -0.0259  0.2089  1172.4368  0.113545 -454.002660 -453.994364 -453.993420 -454.036441  29.344 -1550.124188 -1558.249802 -1566.546726 -1447.936857
31365    gdb_31366              CNc1[nH]cnc(=O)n1       3.05467    1.379720    0.956970   9.2624   71.00 -0.2346 -0.0226  0.2120  1163.3948  0.114362 -450.186262 -450.177872 -450.176928 -450.219979  29.665 -1504.460985 -1512.526986 -1520.823910 -1401.873304
31366    gdb_31367                 CNc1nc(=O)nco1       3.14820    1.374080    0.962580   7.3637   67.18 -0.2525 -0.0376  0.2150  1145.9291  0.101793 -470.061707 -470.053494 -470.052550 -470.096122  28.228 -1438.572540 -1445.861057 -1453.564985 -1343.160424
31367    gdb_31368               COC1=CC(=N)N=CN1       3.14719    1.304430    0.927650   5.8507   76.88 -0.2014 -0.0097  0.1917  1207.3018  0.126504 -434.098261 -434.090225 -434.089281 -434.131029  29.888 -1597.843737 -1607.021056 -1615.910976 -1488.283176
31368    gdb_31369               COC1=CC(=N)N=CO1       4.14840    1.184370    0.926750   5.3271   74.42 -0.2187 -0.0285  0.1902  1201.0861  0.113387 -453.965492 -453.957438 -453.956493 -453.999475  28.711 -1526.800933 -1535.078404 -1543.374701 -1424.740359
31369    gdb_31370              COc1cc(=O)cc[nH]1       3.79247    1.155740    0.890880   8.1063   76.65 -0.2084 -0.0056  0.2028  1247.7654  0.125199 -437.930942 -437.922674 -437.921730 -437.965055  30.330 -1653.724668 -1662.757033 -1671.646953 -1545.368297
31370    gdb_31371                 COc1cc(=O)cco1       3.95894    1.176670    0.912320   5.8202   72.55 -0.2274 -0.0259  0.2015  1210.6302  0.112818 -457.803129 -457.795185 -457.794241 -457.836258  28.797 -1585.791799 -1594.138924 -1602.435848 -1483.555523
31371    gdb_31372              COc1cc(=O)nc[nH]1       3.98618    1.161330    0.904610   9.0953   72.16 -0.2257 -0.0188  0.2069  1215.8980  0.113514 -453.987937 -453.979822 -453.978877 -454.021715  29.176 -1540.885373 -1549.124566 -1557.420862 -1438.696159
31372    gdb_31373                 COc1cc(=O)nco1       4.15234    1.182720    0.925940   6.7959   68.23 -0.2459 -0.0373  0.2086  1180.0764  0.100971 -473.862679 -473.854804 -473.853860 -473.895927  27.841 -1474.555789 -1482.057031 -1489.760959 -1378.771560
31373    gdb_31374               COC1=NC(=N)C=CN1       2.92910    1.424790    0.964350   5.2056   76.36 -0.2063 -0.0073  0.1990  1171.4551  0.126560 -434.110221 -434.102122 -434.101178 -434.143077  29.921 -1605.348745 -1614.486531 -1623.376451 -1495.843404
31374    gdb_31375               COC1=NC(=N)C=CO1       2.97819    1.443610    0.978310   2.8428   71.91 -0.2346 -0.0228  0.2119  1145.5898  0.114113 -453.977558 -453.969798 -453.968853 -454.010163  28.363 -1534.372457 -1542.834415 -1551.130712 -1431.447175
31375    gdb_31376               COC1=NC(=N)N=CN1       3.10570    1.413730    0.977470   6.0110   72.00 -0.2257 -0.0240  0.2017  1144.0650  0.114808 -450.164679 -450.156685 -450.155740 -450.197831  28.774 -1490.917458 -1499.231953 -1507.528249 -1387.975234
31376    gdb_31377               COC1=NC(=N)N=CO1       3.15921    1.432050    0.991550   3.4709   67.74 -0.2525 -0.0392  0.2133  1118.6592  0.102340 -470.034147 -470.026485 -470.025540 -470.066926  27.327 -1421.278392 -1428.912667 -1436.615967 -1324.839671
31377    gdb_31378              COc1[nH]ccc(=O)n1       2.95141    1.421240    0.965120   6.2749   70.66 -0.2300 -0.0193  0.2107  1152.6717  0.114290 -454.008671 -454.000762 -453.999818 -454.041431  28.861 -1553.896144 -1562.264604 -1570.561528 -1451.068127
31378    gdb_31379                 COc1nc(=O)cco1       3.00159    1.439380    0.978860   3.8308   66.35 -0.2490 -0.0377  0.2113  1127.1520  0.101637 -473.873978 -473.866312 -473.865368 -473.906614  27.507 -1481.646013 -1489.278405 -1496.982333 -1385.477749
31379    gdb_31380                 COc1nc(=O)nco1       3.16245    1.433500    0.992560   5.0778   61.91 -0.2675 -0.0503  0.2173  1098.6116  0.089813 -489.931999 -489.924404 -489.923460 -489.964922  26.494 -1369.450541 -1376.238306 -1383.349238 -1279.839746
31380    gdb_31381              c1c([nH]cnc1=O)CN       3.87004    1.117030    0.887820   8.6290   74.72 -0.2224 -0.0208  0.2016  1253.3173  0.127542 -434.120596 -434.112719 -434.111775 -434.153415  29.418 -1611.859150 -1621.136244 -1630.026164 -1502.330592
31381    gdb_31382                 c1coc(nc1=O)CN       2.90775    1.343660    0.928590   4.2600   69.41 -0.2507 -0.0446  0.2061  1190.3073  0.113927 -453.987791 -453.979732 -453.978788 -454.021178  28.992 -1540.793756 -1549.068090 -1557.365014 -1438.359187
31382    gdb_31383       [NH3+]CC1=NC(=O)N=C[N-]1       2.97351    1.372560    0.952510   6.7438   69.35 -0.2565 -0.0527  0.2037  1164.0116  0.115909 -450.192382 -450.184655 -450.183711 -450.225151  28.203 -1508.301340 -1516.783379 -1525.080303 -1405.118780
31383    gdb_31384               OCC1=CC(=N)N=CN1       3.80267    1.119500    0.890920   5.0546   77.26 -0.2091 -0.0211  0.1880  1248.7237  0.127051 -434.099615 -434.091670 -434.090726 -434.132502  29.768 -1598.693384 -1607.927807 -1616.817727 -1489.207496
31384    gdb_31385               OCC1=CC(=N)N=CO1       3.09136    1.257800    0.902590   3.6608   72.33 -0.2379 -0.0312  0.2067  1211.5318  0.113956 -453.966328 -453.958495 -453.957551 -453.999160  28.810 -1527.325531 -1535.741681 -1544.038605 -1424.542694
31385    gdb_31386              c1c[nH]c(cc1=O)CO       2.87885    1.262000    0.884050   7.8828   75.65 -0.2089 -0.0079  0.2010  1243.2170  0.125496 -437.933917 -437.925579 -437.924635 -437.967479  30.572 -1655.591508 -1664.579947 -1673.469867 -1546.889379
31386    gdb_31387                 c1coc(cc1=O)CO       2.93388    1.262050    0.891040   4.2592   70.72 -0.2347 -0.0365  0.1983  1220.8590  0.113285 -457.802482 -457.794669 -457.793725 -457.835217  28.949 -1585.385801 -1593.815129 -1602.112053 -1482.902286
31387    gdb_31388                 c1c(ocnc1=O)CO       3.09612    1.257030    0.902490   5.1595   66.17 -0.2523 -0.0458  0.2065  1191.3305  0.101396 -473.861377 -473.853630 -473.852686 -473.894261  27.997 -1473.738772 -1481.320336 -1489.024264 -1377.726130
31388    gdb_31389               OCC1=NC(=N)C=CN1       2.81624    1.391350    0.936710   5.6701   76.53 -0.2188 -0.0242  0.1947  1186.8304  0.126540 -434.103055 -434.095083 -434.094139 -434.135932  29.914 -1600.852015 -1610.069495 -1618.959415 -1491.359852
31389    gdb_31390               OCC1=NC(=N)C=CO1       2.87618    1.391920    0.943470   3.2117   72.05 -0.2478 -0.0363  0.2114  1167.3089  0.113764 -453.971320 -453.963509 -453.962565 -454.004102  28.774 -1530.458055 -1538.888011 -1547.184935 -1427.643843
31390    gdb_31391               OCC1=NC(=N)N=CN1       2.98170    1.378140    0.948090   6.6601   72.13 -0.2403 -0.0424  0.1979  1160.3861  0.114656 -450.156160 -450.148277 -450.147332 -450.189331  28.824 -1485.571709 -1493.955857 -1502.252153 -1382.641408
31391    gdb_31392               OCC1=NC(=N)N=CO1       3.04825    1.378750    0.954970   4.2486   67.80 -0.2701 -0.0520  0.2181  1141.0620  0.101876 -470.026639 -470.018917 -470.017973 -470.059618  27.758 -1416.567055 -1424.163678 -1431.867606 -1320.253836
31392    gdb_31393                 c1coc(nc1=O)CO       2.90224    1.385670    0.943370   4.9899   66.35 -0.2624 -0.0533  0.2091  1149.7828  0.101252 -473.866638 -473.858937 -473.857993 -473.899462  27.888 -1477.040097 -1484.650526 -1492.354454 -1380.989804
31393    gdb_31394               c1nc(=O)nc(o1)CO       3.05928    1.377310    0.955360   4.9192   61.85 -0.2797 -0.0646  0.2151  1121.7258  0.089241 -489.922768 -489.915072 -489.914128 -489.956061  26.982 -1363.658006 -1370.382392 -1377.493324 -1274.279389
31394    gdb_31395               CCC1=CC(=N)OC=C1       3.34394    1.125460    0.897350   3.5778   85.39 -0.2091 -0.0402  0.1689  1313.7329  0.148574 -401.991826 -401.983480 -401.982535 -402.025229  31.443 -1828.263159 -1839.024311 -1849.099596 -1706.346318
31395    gdb_31396               CCC1=CC(=N)OC=N1       3.56445    1.140570    0.918280   1.7443   80.93 -0.2327 -0.0507  0.1820  1274.3150  0.137043 -418.053074 -418.044895 -418.043951 -418.086315  30.329 -1718.092659 -1728.069425 -1737.552341 -1602.451536
31396    gdb_31397              CCc1cc[nH]c(=O)c1       3.24879    1.128860    0.894760   4.2213   83.21 -0.2122 -0.0319  0.1804  1310.8951  0.149686 -402.032086 -402.023865 -402.022920 -402.065346  31.165 -1853.526672 -1864.366262 -1874.441547 -1731.520097
31397    gdb_31398              CCc1cc(=O)[nH]cn1       3.49027    1.138940    0.913010   2.4860   78.75 -0.2396 -0.0415  0.1981  1273.1397  0.138161 -418.090618 -418.082567 -418.081623 -418.123742  29.976 -1741.651857 -1751.708944 -1761.191860 -1625.937315
31398    gdb_31399                 CCc1ccoc(=O)c1       3.34812    1.127390    0.899790   4.9657   79.22 -0.2331 -0.0520  0.1811  1289.9016  0.136446 -421.896476 -421.888298 -421.887354 -421.929823  30.410 -1780.701115 -1790.679135 -1800.162051 -1665.486697
31399    gdb_31400                 CCc1cc(=O)ocn1       3.57881    1.141270    0.919790   3.1836   74.82 -0.2602 -0.0629  0.1973  1251.2140  0.124860 -437.956907 -437.948878 -437.947933 -437.990104  29.349 -1670.017940 -1679.200279 -1688.089571 -1561.086770
31400    gdb_31401               CCC1=NC(=N)NC=N1       2.93248    1.355520    0.937600   2.2953   78.93 -0.2315 -0.0481  0.1834  1225.8097  0.138378 -414.246150 -414.237999 -414.237054 -414.279349  30.164 -1678.374477 -1688.368185 -1697.850474 -1562.346808
31401    gdb_31402               CCC1=NC(=N)OC=C1       2.92960    1.326140    0.923190   4.6927   80.29 -0.2306 -0.0564  0.1742  1243.0024  0.136265 -418.044884 -418.036571 -418.035627 -418.078479  30.671 -1712.953360 -1722.846040 -1732.328956 -1597.534375
31402    gdb_31403               CCC1=NC(=N)OC=N1       3.02027    1.345050    0.941270   2.9756   75.34 -0.2578 -0.0669  0.1909  1209.3975  0.124736 -434.108075 -434.099932 -434.098987 -434.141476  29.577 -1604.002110 -1613.112286 -1622.001578 -1494.838762
31403    gdb_31404              CCc1cc[nH]c(=O)n1       2.86233    1.335780    0.920990   5.5040   78.46 -0.2340 -0.0473  0.1866  1240.4302  0.137517 -418.086333 -418.078155 -418.077211 -418.119709  30.325 -1738.962981 -1748.940374 -1758.423290 -1623.406571
31404    gdb_31405              CCc1nc[nH]c(=O)n1       2.95039    1.355000    0.939160   3.9680   73.46 -0.2605 -0.0574  0.2031  1206.3407  0.125959 -434.146877 -434.138874 -434.137930 -434.180050  29.177 -1628.350714 -1637.548741 -1646.438661 -1519.044294
31405    gdb_31406                 CCc1ccoc(=O)n1       2.94086    1.329640    0.926010   5.6224   74.44 -0.2589 -0.0678  0.1910  1220.8933  0.124109 -437.950447 -437.942282 -437.941338 -437.983972  29.691 -1665.964231 -1675.061229 -1683.951149 -1557.238885
31406    gdb_31407                 CCc1ncoc(=O)n1       3.03145    1.348990    0.944290   3.6959   69.55 -0.2830 -0.0791  0.2039  1187.2373  0.112523 -454.012700 -454.004683 -454.003739 -454.046050  28.651 -1556.424378 -1564.725067 -1573.021991 -1453.966591
31407    gdb_31408               CNC1=CC(=N)OC=C1       3.85677    1.114370    0.870770   5.1540   84.79 -0.1860 -0.0245  0.1614  1298.0755  0.137140 -418.038715 -418.030251 -418.029307 -418.072063  31.553 -1709.082257 -1718.880183 -1728.363099 -1593.508277
31408    gdb_31409               CNC1=CC(=N)OC=N1       4.08774    1.137510    0.896360   3.4962   81.10 -0.1984 -0.0344  0.1640  1254.2066  0.125646 -434.104631 -434.096242 -434.095298 -434.138364  30.306 -1601.840969 -1610.796778 -1619.686698 -1492.885954
31409    gdb_31410              CNc1cc[nH]c(=O)c1       2.98017    1.265780    0.893950   5.3430   81.28 -0.1987 -0.0106  0.1881  1258.8879  0.138193 -418.081987 -418.073652 -418.072708 -418.114884  31.438 -1736.235827 -1746.114701 -1755.597617 -1620.378840
31410    gdb_31411              CNc1cc(=O)[nH]cn1       4.02355    1.135280    0.891120   3.6916   78.23 -0.2072 -0.0246  0.1825  1251.7734  0.126724 -434.143821 -434.135541 -434.134597 -434.177329  30.033 -1626.433047 -1635.457254 -1644.347174 -1517.336842
31411    gdb_31412                 CNc1ccoc(=O)c1       3.06649    1.260780    0.898490   6.8022   77.37 -0.2130 -0.0267  0.1862  1238.8047  0.124759 -437.949340 -437.940777 -437.939833 -437.984044  30.776 -1665.269579 -1674.116828 -1683.006748 -1557.284065
31412    gdb_31413                 CNc1cc(=O)ocn1       4.09587    1.134650    0.893530   5.2886   75.07 -0.2212 -0.0400  0.1812  1234.7705  0.113553 -454.012507 -454.004241 -454.003297 -454.046852  29.283 -1556.303269 -1564.447708 -1572.744632 -1454.469853
31413    gdb_31414               CNC1=NC(=N)OC=C1       3.02304    1.363880    0.945420   5.8393   78.77 -0.2132 -0.0317  0.1816  1195.1688  0.125221 -434.105497 -434.096907 -434.095963 -434.139936  30.712 -1602.384392 -1611.214071 -1620.103991 -1493.872398
31414    gdb_31415               CNC1=NC(=N)OC=N1       4.03915    1.200140    0.930660   4.3285   75.96 -0.2260 -0.0453  0.1807  1202.7229  0.114293 -450.170292 -450.162153 -450.161209 -450.203774  29.026 -1494.439666 -1502.663172 -1510.960096 -1391.704520
31415    gdb_31416              CNc1cc[nH]c(=O)n1       2.94767    1.376710    0.943940   6.1188   76.97 -0.2231 -0.0231  0.2000  1191.5792  0.126332 -434.146444 -434.137937 -434.136993 -434.181026  30.432 -1628.079003 -1636.960765 -1645.850685 -1519.656743
31416    gdb_31417              CNc1nc[nH]c(=O)n1       3.05491    1.394810    0.963330   4.3912   72.22 -0.2434 -0.0334  0.2100  1157.4503  0.115302 -450.211702 -450.203566 -450.202621 -450.245529  28.836 -1520.424814 -1528.650202 -1536.946499 -1417.906159
31417    gdb_31418                 CNc1ccoc(=O)n1       3.02354    1.371980    0.949320   7.0656   72.97 -0.2455 -0.0398  0.2057  1171.8191  0.113294 -454.013411 -454.005073 -454.004128 -454.047423  29.581 -1556.870537 -1564.969795 -1573.266092 -1454.828161
31418    gdb_31419                 CNc1ncoc(=O)n1       3.12758    1.390280    0.968260   5.3315   68.45 -0.2618 -0.0501  0.2117  1138.7386  0.102061 -470.080578 -470.072478 -470.071534 -470.114604  28.214 -1450.414262 -1457.773688 -1465.477616 -1354.758046
31419    gdb_31420               COC1=CC(=N)NC=N1       3.99655    1.172900    0.911990   4.1414   79.19 -0.2007 -0.0310  0.1697  1232.3343  0.126409 -434.106257 -434.098274 -434.097329 -434.139050  29.638 -1602.861299 -1612.071876 -1620.961169 -1493.316425
31420    gdb_31421               COC1=CC(=N)OC=C1       3.10348    1.290530    0.916820   3.0329   77.87 -0.2054 -0.0302  0.1752  1219.6330  0.125182 -437.913799 -437.905942 -437.904997 -437.946289  29.737 -1642.967282 -1652.257552 -1661.146845 -1533.592463
31421    gdb_31422               COC1=CC(=N)OC=N1       4.12163    1.174380    0.919270   3.4412   75.33 -0.2171 -0.0481  0.1690  1209.1044  0.113281 -453.976417 -453.968481 -453.967537 -454.009331  28.813 -1533.656469 -1542.007986 -1550.304910 -1430.925088
31422    gdb_31423              COc1cc[nH]c(=O)c1       3.02418    1.296060    0.912510   3.3704   76.11 -0.2118 -0.0215  0.1902  1218.6479  0.126244 -437.954500 -437.946753 -437.945809 -437.986820  29.494 -1668.507525 -1677.866822 -1686.756742 -1559.026030
31423    gdb_31424              COc1cc(=O)[nH]cn1       4.05282    1.170040    0.913150   4.0942   72.95 -0.2266 -0.0383  0.1883  1208.1906  0.114544 -454.016333 -454.008594 -454.007650 -454.048916  28.346 -1558.704118 -1567.179255 -1575.476179 -1455.765032
31424    gdb_31425                 COc1ccoc(=O)c1       3.11097    1.292910    0.918680   4.6432   72.12 -0.2311 -0.0403  0.1907  1197.4576  0.113107 -457.819723 -457.812047 -457.811103 -457.852088  28.676 -1596.204683 -1604.719981 -1613.016905 -1493.488990
31425    gdb_31426                 COc1cc(=O)ocn1       4.12644    1.175530    0.920210   4.4661   69.27 -0.2437 -0.0570  0.1867  1186.2264  0.101197 -473.883085 -473.875327 -473.874382 -473.915802  27.830 -1487.360737 -1494.935398 -1502.638699 -1391.243301
31426    gdb_31427               COC1=NC(=N)NC=N1       3.06487    1.442740    0.987060   1.0271   72.12 -0.2303 -0.0404  0.1899  1134.4284  0.115589 -450.177624 -450.169981 -450.169037 -450.210052  28.074 -1499.040562 -1507.575312 -1515.872236 -1395.644022
31427    gdb_31428               COC1=NC(=N)OC=C1       3.05811    1.404640    0.968390   3.6886   73.36 -0.2294 -0.0453  0.1841  1153.6284  0.113416 -453.978752 -453.970919 -453.969974 -454.011509  28.736 -1535.121702 -1543.537853 -1551.834150 -1432.291803
31428    gdb_31429               COC1=NC(=N)OC=N1       3.15194    1.434300    0.991890   1.7661   68.53 -0.2526 -0.0580  0.1947  1117.2899  0.102026 -470.040179 -470.032543 -470.031598 -470.072797  27.495 -1425.063526 -1432.714116 -1440.417417 -1328.523777
31429    gdb_31430              COc1cc[nH]c(=O)n1       2.98710    1.414470    0.965740   4.3114   71.81 -0.2349 -0.0367  0.1982  1151.1924  0.114617 -454.020417 -454.012719 -454.011775 -454.052888  28.412 -1561.266865 -1569.767729 -1578.064653 -1458.257497
31430    gdb_31431              COc1nc[nH]c(=O)n1       3.07827    1.444740    0.989380   2.6358   66.86 -0.2656 -0.0488  0.2168  1114.3018  0.103220 -470.079606 -470.072109 -470.071164 -470.111978  27.093 -1449.804324 -1457.542137 -1465.245438 -1353.110207
31431    gdb_31432                 COc1ccoc(=O)n1       3.06629    1.409980    0.971750   4.7842   67.81 -0.2595 -0.0550  0.2045  1131.3852  0.101328 -473.885313 -473.877645 -473.876701 -473.917942  27.706 -1488.758827 -1496.389964 -1504.093892 -1392.586171
31432    gdb_31433                 COc1ncoc(=O)n1       3.15705    1.440010    0.995140   2.8558   63.05 -0.2896 -0.0677  0.2218  1095.4147  0.089873 -489.946236 -489.938731 -489.937787 -489.978775  26.543 -1378.384387 -1385.228628 -1392.339560 -1288.532628
31433    gdb_31434               NCC1=NC(=N)NC=N1       2.96816    1.347830    0.936620   2.6605   74.85 -0.2362 -0.0527  0.1835  1197.1581  0.127744 -430.288690 -430.280572 -430.279628 -430.321996  29.640 -1556.464538 -1565.589774 -1574.479694 -1446.881387
31434    gdb_31435               OCC1=CC(=N)OC=C1       3.00476    1.246100    0.885670   4.7878   78.03 -0.2079 -0.0371  0.1708  1245.1977  0.124751 -437.910809 -437.902617 -437.901673 -437.944007  30.318 -1641.091030 -1650.171085 -1659.061005 -1532.160487
31435    gdb_31436               OCC1=CC(=N)OC=N1       3.88530    1.129530    0.901550   2.1432   73.18 -0.2427 -0.0614  0.1813  1223.7494  0.113798 -453.973050 -453.965262 -453.964318 -454.005902  28.766 -1531.543646 -1539.988035 -1548.284959 -1428.773360
31436    gdb_31437              c1c[nH]c(=O)cc1CO       2.92787    1.252570    0.882090   5.3591   75.95 -0.2109 -0.0284  0.1825  1244.0540  0.125839 -437.950990 -437.942903 -437.941959 -437.984102  30.070 -1666.304969 -1675.450913 -1684.340833 -1557.320461
31437    gdb_31438              c1c(nc[nH]c1=O)CO       3.90019    1.120550    0.888530   2.9634   71.12 -0.2485 -0.0537  0.1948  1226.2378  0.114876 -454.011413 -454.003759 -454.002815 -454.044189  28.371 -1555.616774 -1564.145249 -1572.442173 -1452.798797
31438    gdb_31439                 c1coc(=O)cc1CO       3.01392    1.248670    0.887770   6.2002   72.01 -0.2321 -0.0490  0.1830  1222.6013  0.112607 -457.815510 -457.807497 -457.806553 -457.848582  29.297 -1593.560988 -1601.864815 -1610.161739 -1491.288944
31439    gdb_31440                 c1c(ncoc1=O)CO       3.10358    1.254900    0.901700   3.0126   66.82 -0.2644 -0.0657  0.1987  1191.7148  0.101348 -473.876783 -473.869091 -473.868147 -473.909425  28.068 -1483.406176 -1491.022252 -1498.726180 -1387.241676
31440    gdb_31441               OCC1=NC(=N)NC=N1       2.96811    1.388100    0.951330   3.7282   72.22 -0.2449 -0.0619  0.1830  1156.7092  0.115214 -450.169425 -450.161748 -450.160804 -450.201978  28.467 -1493.895616 -1502.409031 -1510.705955 -1390.577514
31441    gdb_31442               OCC1=NC(=N)OC=C1       2.95899    1.361760    0.937990   5.2693   73.66 -0.2437 -0.0698  0.1739  1171.9031  0.113111 -453.968675 -453.960900 -453.959956 -454.001496  28.861 -1528.798294 -1537.250840 -1545.547764 -1426.008555
31442    gdb_31443               OCC1=NC(=N)OC=N1       3.05569    1.376540    0.954600   4.0539   68.79 -0.2711 -0.0805  0.1906  1140.6872  0.101488 -470.030437 -470.022749 -470.021805 -470.063199  27.933 -1418.950334 -1426.568293 -1434.272221 -1322.500945
31443    gdb_31444              c1c[nH]c(=O)nc1CO       2.95654    1.320140    0.917850   6.5895   71.90 -0.2337 -0.0475  0.1861  1193.4354  0.113695 -453.998805 -453.990787 -453.989843 -454.032137  29.120 -1547.705140 -1556.005202 -1564.302126 -1445.236058
31444    gdb_31445            c1[nH]c(=O)nc(n1)CO       2.98584    1.388110    0.953140   5.2350   66.85 -0.2666 -0.0714  0.1953  1137.2260  0.102805 -470.070190 -470.062680 -470.061736 -470.102673  27.442 -1443.895699 -1451.625355 -1459.329283 -1347.271236
31445    gdb_31446                 c1coc(=O)nc1CO       2.97351    1.364210    0.940610   5.4672   67.93 -0.2699 -0.0815  0.1884  1150.4434  0.100914 -473.873616 -473.865977 -473.865033 -473.906366  27.902 -1481.418855 -1489.068189 -1496.772117 -1385.322126
31446    gdb_31447               c1nc(nc(=O)o1)CO       3.07083    1.378960    0.957240   3.6038   63.17 -0.2813 -0.0928  0.1885  1119.3287  0.089204 -489.934436 -489.926852 -489.925908 -489.967172  27.042 -1370.979781 -1377.774448 -1384.885380 -1281.251641
31447    gdb_31448              CCc1cc(c[nH]1)C#C       5.15306    0.847940    0.771630   3.0037   90.80 -0.1983  0.0186  0.2169  1498.3161  0.147607 -364.830705 -364.821693 -364.820749 -364.864789  33.831 -1863.834134 -1874.177993 -1884.253905 -1742.600651
31448    gdb_31449              CCc1cc(c[nH]1)C#N       5.18311    0.848430    0.772530   6.7179   84.03 -0.2254 -0.0035  0.2219  1466.5288  0.137746 -380.939290 -380.930743 -380.929798 -380.973174  31.329 -1783.368028 -1793.114498 -1802.596786 -1668.386416
31449    gdb_31450                 CCc1cc(co1)C#C       5.60190    0.850620    0.780110   1.0033   86.05 -0.2155 -0.0040  0.2116  1470.3828  0.135076 -384.699254 -384.690516 -384.689572 -384.733067  32.389 -1793.618387 -1803.245630 -1812.728546 -1678.952413
31450    gdb_31451                 CCc1cc(co1)C#N       5.62199    0.851210    0.780950   4.7298   79.62 -0.2430 -0.0275  0.2155  1439.1015  0.125022 -400.805354 -400.797029 -400.796084 -400.838982  30.069 -1711.592921 -1720.590145 -1729.479437 -1603.188231
31451    gdb_31452              CCc1[nH]cc(n1)C#C       4.62445    0.913040    0.813120   4.0794   86.11 -0.2099  0.0091  0.2190  1424.2452  0.136138 -380.890489 -380.881692 -380.880748 -380.924734  32.491 -1752.744961 -1762.334554 -1771.817470 -1637.989880
31452    gdb_31453              CCc1[nH]cc(n1)C#N       4.68769    0.911120    0.813580   7.5558   79.47 -0.2421 -0.0145  0.2276  1395.0453  0.126085 -396.997111 -396.988728 -396.987784 -397.031454  30.121 -1671.047054 -1680.007255 -1688.897175 -1562.730843
31453    gdb_31454                 CCc1nc(co1)C#C       5.39988    0.894290    0.811870   1.7348   81.43 -0.2291 -0.0146  0.2146  1410.1274  0.123596 -400.760199 -400.751648 -400.750704 -400.794089  31.160 -1683.257752 -1692.113159 -1701.003079 -1575.017470
31454    gdb_31455                 CCc1nc(co1)C#N       5.41955    0.894710    0.812920   5.3653   75.10 -0.2629 -0.0392  0.2237  1380.0604  0.113411 -416.864202 -416.856046 -416.855102 -416.897894  28.935 -1599.916399 -1608.130492 -1616.427416 -1497.929244
31455    gdb_31456              CNc1cc(c[nH]1)C#C       5.22349    0.871510    0.786130   2.7271   87.31 -0.1903  0.0199  0.2101  1447.5445  0.136330 -380.867721 -380.858768 -380.857824 -380.901758  33.289 -1738.457836 -1747.949537 -1757.432453 -1623.572233
31456    gdb_31457              CNc1cc(c[nH]1)C#N       5.35728    0.868450    0.784990   6.5855   80.78 -0.2112 -0.0020  0.2091  1418.3872  0.126428 -396.976444 -396.967930 -396.966986 -397.010364  30.844 -1658.078326 -1666.956323 -1675.846243 -1549.496679
31457    gdb_31458                 CNc1cc(co1)C#C       6.61163    0.861950    0.775160   2.1749   83.75 -0.1869  0.0033  0.1902  1433.0925  0.123648 -400.738471 -400.729685 -400.728741 -400.772306  32.269 -1669.623236 -1678.331179 -1687.221099 -1561.348441
31458    gdb_31459                 CNc1cc(co1)C#N       6.69553    0.862320    0.774510   5.8425   77.50 -0.2059 -0.0195  0.1863  1402.4459  0.113551 -416.845201 -416.836810 -416.835866 -416.878848  30.016 -1587.993101 -1596.059729 -1604.356653 -1485.977708
31459    gdb_31460              CNc1[nH]cc(n1)C#C       6.14374    0.894240    0.791780   4.5309   83.58 -0.1886  0.0142  0.2029  1407.0283  0.124718 -396.932875 -396.924076 -396.923132 -396.966515  32.382 -1630.738386 -1639.437544 -1648.327464 -1521.981036
31460    gdb_31461              CNc1[nH]cc(n1)C#N       6.24158    0.893560    0.791040   8.3073   77.03 -0.2117 -0.0085  0.2032  1377.5097  0.114642 -413.040151 -413.031773 -413.030829 -413.073563  30.078 -1549.450870 -1557.525029 -1565.821953 -1446.927822
31461    gdb_31462                 CNc1nc(co1)C#C       6.65142    0.900030    0.800340   2.5866   79.05 -0.2029 -0.0047  0.1982  1379.2355  0.112333 -416.805599 -416.797022 -416.796078 -416.839093  31.009 -1563.142489 -1571.092401 -1579.389325 -1461.031087
31462    gdb_31463                 CNc1nc(co1)C#N       6.71679    0.899790    0.800050   6.5140   72.80 -0.2257 -0.0286  0.1971  1349.8835  0.102111 -432.910515 -432.902301 -432.901356 -432.943861  28.845 -1480.374052 -1487.662569 -1495.365870 -1384.547153
31463    gdb_31464              COc1cc(c[nH]1)C#C       4.36263    0.964170    0.793640   2.4576   82.56 -0.1878  0.0190  0.2067  1384.7411  0.123743 -400.744889 -400.736165 -400.735221 -400.778297  32.476 -1673.650589 -1682.397437 -1691.287357 -1565.107847
31464    gdb_31465              COc1cc(c[nH]1)C#N       4.40038    0.963850    0.794670   6.2087   76.14 -0.2115 -0.0035  0.2080  1354.4718  0.113911 -416.853394 -416.845159 -416.844215 -416.886541  29.941 -1593.134282 -1601.298802 -1609.595726 -1490.805134
31465    gdb_31466                 COc1cc(co1)C#C       6.97865    0.878540    0.784190   1.7544   78.89 -0.2014 -0.0019  0.1996  1392.8456  0.111053 -420.611865 -420.603274 -420.602329 -420.646011  31.034 -1602.447770 -1610.389524 -1618.685821 -1501.105694
31466    gdb_31467                 COc1cc(co1)C#N       6.99279    0.879230    0.784920   5.5357   72.67 -0.2239 -0.0258  0.1981  1361.8137  0.100989 -436.717739 -436.709568 -436.708624 -436.751572  28.723 -1520.280487 -1527.596614 -1535.300542 -1425.119375
31467    gdb_31468              COc1[nH]cc(n1)C#C       4.07632    1.046900    0.837370   2.9033   78.09 -0.2012  0.0083  0.2095  1311.1745  0.112539 -416.811019 -416.802551 -416.801607 -416.844241  31.004 -1566.543588 -1574.561898 -1582.858822 -1464.261504
31468    gdb_31469              COc1[nH]cc(n1)C#N       4.11657    1.045660    0.838260   6.5480   71.77 -0.2296 -0.0155  0.2141  1282.6866  0.102522 -432.917531 -432.909509 -432.908565 -432.950529  28.615 -1484.776655 -1492.185654 -1499.889582 -1388.731383
31469    gdb_31470                 COc1nc(co1)C#C       6.89440    0.919290    0.815340   3.2254   74.24 -0.2212 -0.0127  0.2084  1336.1660  0.099858 -436.674591 -436.666329 -436.665385 -436.707862  29.594 -1493.204729 -1500.463753 -1508.167681 -1397.690956
31470    gdb_31471                 COc1nc(co1)C#N       6.92461    0.919610    0.816020   6.6239   68.03 -0.2496 -0.0379  0.2117  1306.4185  0.089683 -452.778262 -452.770398 -452.769453 -452.811323  27.370 -1409.655043 -1416.274635 -1423.384940 -1320.386868
31471    gdb_31472                 C#Cc1coc(n1)CN       3.97529    1.002240    0.807720   1.4776   76.76 -0.2330 -0.0184  0.2147  1353.8103  0.112858 -416.801553 -416.793090 -416.792146 -416.835286  30.650 -1560.603588 -1568.625035 -1576.921959 -1458.642160
31472    gdb_31473               c1c(nc(o1)CN)C#N       5.92243    0.888140    0.802390   6.0215   71.19 -0.2609 -0.0405  0.2204  1356.1727  0.102567 -432.901566 -432.893495 -432.892551 -432.935060  28.440 -1474.758474 -1482.136725 -1489.840653 -1379.024446
31473    gdb_31474              C#Cc1cc([nH]c1)CO       6.34056    0.837700    0.753350   3.4179   83.67 -0.1991  0.0190  0.2180  1447.3194  0.124313 -400.750929 -400.742264 -400.741320 -400.784463  32.297 -1677.440744 -1686.224615 -1695.114535 -1568.977068
31474    gdb_31475              c1c(c[nH]c1CO)C#N       4.20867    0.927540    0.770880   7.6503   76.78 -0.2266 -0.0040  0.2226  1387.5808  0.114032 -416.855052 -416.846666 -416.845721 -416.889175  30.069 -1594.174692 -1602.244458 -1610.540754 -1492.457993
31475    gdb_31476                 C#Cc1cc(oc1)CO       4.33222    0.926190    0.772870   1.0307   78.03 -0.2220 -0.0101  0.2119  1396.7053  0.111740 -420.616873 -420.608460 -420.607516 -420.650373  30.944 -1605.590336 -1613.643786 -1621.940710 -1503.842889
31476    gdb_31477                 c1c(coc1CO)C#N       4.36083    0.926380    0.772880   4.0777   71.68 -0.2492 -0.0331  0.2161  1367.2242  0.101613 -436.722382 -436.714373 -436.713429 -436.755692  28.667 -1523.194011 -1530.611795 -1538.315723 -1427.704712
31477    gdb_31478              C#Cc1c[nH]c(n1)CO       6.43828    0.876780    0.777680   4.0125   78.52 -0.2092  0.0111  0.2203  1389.7743  0.112643 -416.811012 -416.802457 -416.801513 -416.844706  31.132 -1566.539195 -1574.502912 -1582.799836 -1464.553295
31478    gdb_31479            c1c(nc([nH]1)CO)C#N       6.48559    0.878320    0.778570   7.7470   71.88 -0.2412 -0.0124  0.2288  1358.0113  0.102560 -432.917717 -432.909562 -432.908618 -432.951358  28.786 -1484.893372 -1492.218912 -1499.922840 -1389.251588
31479    gdb_31480                 C#Cc1coc(n1)CO       3.95794    1.025760    0.818780   2.5294   73.45 -0.2401 -0.0261  0.2140  1312.0026  0.099752 -436.678940 -436.670435 -436.669491 -436.714117  29.902 -1495.933765 -1503.040305 -1510.744233 -1401.616025
31480    gdb_31481               c1c(nc(o1)CO)C#N       4.03198    1.015440    0.816340   4.2436   67.26 -0.2725 -0.0499  0.2226  1289.2921  0.089707 -452.781321 -452.773358 -452.772414 -452.814707  27.680 -1411.574593 -1418.132062 -1425.242994 -1322.510358
31481    gdb_31482               Cc1cc([nH]c1C)CO       3.11482    1.047250    0.820840   1.0243   85.58 -0.1905  0.0356  0.2261  1436.3584  0.170369 -403.196236 -403.186111 -403.185167 -403.232371  36.044 -1956.189654 -1967.611573 -1978.873477 -1822.616206
31482    gdb_31483                  Cc1cc(oc1C)CO       3.10248    1.071110    0.845270   2.0191   80.98 -0.2081  0.0170  0.2251  1398.5462  0.157855 -423.066654 -423.056837 -423.055893 -423.101963  34.805 -1887.146721 -1897.873360 -1908.542268 -1759.792515
31483    gdb_31484                Cc1c(oc(n1)CN)C       3.14164    1.111730    0.837410   2.1720   79.65 -0.2196  0.0148  0.2344  1396.8671  0.159165 -419.255264 -419.245455 -419.244511 -419.290634  34.463 -1844.626084 -1855.357115 -1866.026023 -1716.949965
31484    gdb_31485             Cc1c(nc([nH]1)CO)C       3.14920    1.113170    0.839840   2.9336   80.77 -0.1966  0.0380  0.2346  1384.2172  0.158836 -419.259061 -419.249147 -419.248203 -419.294480  34.949 -1847.008736 -1857.673879 -1868.342787 -1719.363365
31485    gdb_31486                Cc1c(oc(n1)CO)C       3.15662    1.132770    0.846770   3.2379   76.31 -0.2271  0.0069  0.2339  1356.6339  0.146246 -439.133560 -439.123901 -439.122957 -439.168643  33.667 -1780.526667 -1790.463272 -1800.539184 -1659.408017
31486    gdb_31487             Cc1c(cc([nH]1)CO)N       3.20479    1.046410    0.823210   1.5464   82.06 -0.1750  0.0359  0.2109  1402.9371  0.159465 -419.239563 -419.229548 -419.228604 -419.275188  35.883 -1834.773565 -1845.375330 -1856.044238 -1707.257461
31487    gdb_31488                Cc1c(cc(o1)CO)N       3.13869    1.078650    0.849730   2.2510   77.72 -0.1887  0.0192  0.2079  1363.1434  0.147019 -439.110234 -439.100590 -439.099646 -439.145185  34.584 -1765.889392 -1775.835410 -1785.911322 -1644.687911
31488    gdb_31489                Cc1c(nc(o1)CN)N       3.06208    1.123320    0.879400   2.6083   77.21 -0.1926  0.0104  0.2031  1341.7303  0.148503 -435.300897 -435.291269 -435.290324 -435.336262  34.147 -1724.657031 -1734.612461 -1744.687746 -1603.355148
31489    gdb_31490             Cc1c(nc([nH]1)CO)N       3.20939    1.117860    0.843690   2.3836   77.49 -0.1745  0.0376  0.2121  1349.9858  0.148087 -435.306124 -435.296371 -435.295426 -435.341048  34.670 -1727.937020 -1737.814012 -1747.889296 -1606.358407
31490    gdb_31491                Cc1c(nc(o1)CO)N       3.21918    1.141040    0.852370   3.2227   73.11 -0.1993  0.0086  0.2079  1322.6186  0.135319 -455.179833 -455.170220 -455.169275 -455.214974  33.519 -1660.959220 -1670.035510 -1679.517798 -1546.254340
31491    gdb_31492               Cc1cc([nH]c1N)CO       3.20994    1.044550    0.825040   1.6596   81.94 -0.1811  0.0401  0.2212  1406.0579  0.159696 -419.241277 -419.231435 -419.230491 -419.276353  35.685 -1835.849116 -1846.559439 -1857.228347 -1707.988509
31492    gdb_31493             Cc1c([nH]c(n1)CO)N       3.23028    1.109840    0.844540   2.4149   76.88 -0.1909  0.0396  0.2306  1354.7068  0.147870 -435.302991 -435.293171 -435.292227 -435.338287  34.660 -1725.971035 -1735.805983 -1745.881895 -1604.625854
31493    gdb_31494                  Cc1cc(oc1N)CO       3.19854    1.067340    0.849490   2.5576   78.11 -0.1828  0.0276  0.2104  1368.9401  0.146904 -439.112377 -439.102667 -439.101723 -439.147422  34.663 -1767.234144 -1777.138746 -1787.214658 -1646.091649
31494    gdb_31495                Cc1c(oc(n1)CO)N       3.11849    1.111030    0.880450   2.7075   74.26 -0.1977  0.0101  0.2077  1322.0683  0.135584 -455.176370 -455.166899 -455.165955 -455.211499  33.391 -1658.786156 -1667.951552 -1677.434468 -1544.073746
31495    gdb_31496             Cc1c(cc([nH]1)CO)O       3.22506    1.051200    0.824200   0.6958   78.05 -0.1792  0.0330  0.2122  1376.8045  0.146881 -439.118478 -439.108656 -439.107712 -439.153715  35.075 -1771.062576 -1780.896897 -1790.972809 -1650.040563
31496    gdb_31497                Cc1c(cc(o1)CO)O       3.27721    1.059900    0.819810   1.0547   73.84 -0.1949  0.0173  0.2122  1364.6579  0.134246 -458.987136 -458.977593 -458.976649 -459.022051  33.718 -1700.915228 -1710.036071 -1719.518987 -1586.428721
31497    gdb_31498                Cc1c(nc(o1)CN)O       3.25251    1.118950    0.844840   0.6081   72.53 -0.2053  0.0096  0.2149  1339.3762  0.135982 -455.181670 -455.172298 -455.171354 -455.216955  33.067 -1662.111954 -1671.339474 -1680.822390 -1547.497435
31498    gdb_31499             Cc1c(nc([nH]1)CO)O       3.23062    1.122880    0.845680   3.0346   73.45 -0.1827  0.0334  0.2161  1324.2218  0.135818 -455.187798 -455.178410 -455.177466 -455.222294  33.530 -1665.957329 -1675.174809 -1684.657725 -1550.847705
31499    gdb_31500                Cc1c(nc(o1)CO)O       3.27571    1.137410    0.853450   1.5888   69.16 -0.2129  0.0016  0.2145  1301.0109  0.122932 -475.059309 -475.049978 -475.049034 -475.094335  32.383 -1597.600263 -1605.964958 -1614.854878 -1489.560784
31500    gdb_31501               Cc1cc([nH]c1O)CO       3.24684    1.044950    0.827750   1.7753   77.74 -0.1798  0.0428  0.2226  1382.5721  0.146902 -439.119532 -439.109772 -439.108828 -439.154835  34.983 -1771.723971 -1781.597197 -1791.673109 -1650.743373
31501    gdb_31502             Cc1c([nH]c(n1)CO)O       3.22690    1.093690    0.848180   2.1422   73.11 -0.1928  0.0310  0.2238  1335.8725  0.135513 -455.181676 -455.172169 -455.171225 -455.216726  33.712 -1662.115719 -1671.258525 -1680.741441 -1547.353735
31502    gdb_31503      CC1=C([O-])OC(C[NH3+])=C1       1.85668    1.190070    0.731040   6.0164   83.32 -0.2295 -0.0780  0.1515  1555.6453  0.142688 -439.135309 -439.123651 -439.122707 -439.175135  38.325 -1781.624180 -1790.306395 -1800.382307 -1663.481806
31503    gdb_31504             CCc1cc(c([nH]1)C)C       3.02674    1.036200    0.826680   1.6797   92.84 -0.1817  0.0504  0.2321  1498.4868  0.193411 -367.273576 -367.263050 -367.262106 -367.310066  37.685 -2141.054433 -2154.002454 -2166.450350 -1994.588812
31504    gdb_31505                CCc1cc(c(o1)C)C       3.04457    1.077480    0.849610   0.3621   88.57 -0.1970  0.0304  0.2273  1451.1966  0.181134 -387.147632 -387.137548 -387.136604 -387.183110  36.187 -2074.294378 -2086.631205 -2098.486105 -1933.931282
31505    gdb_31506             CCc1cc(c([nH]1)N)C       3.10511    1.035630    0.831200   0.8749   88.39 -0.1832  0.0548  0.2380  1467.4127  0.182682 -383.318659 -383.308350 -383.307406 -383.354499  37.253 -2020.740250 -2032.935260 -2044.790160 -1880.244122
31506    gdb_31507                CCc1cc(c(o1)N)C       3.14200    1.074650    0.853960   0.7990   84.55 -0.1992  0.0291  0.2283  1420.6504  0.170244 -403.193585 -403.183639 -403.182695 -403.228945  35.837 -1954.526128 -1966.060371 -1977.322275 -1820.466360
31507    gdb_31508             CCc1cc(c([nH]1)O)C       3.15178    1.038700    0.831560   0.6109   84.70 -0.1701  0.0596  0.2297  1443.5219  0.169813 -403.196668 -403.186412 -403.185468 -403.232593  36.713 -1956.460738 -1967.800453 -1979.062357 -1822.755513
31508    gdb_31509             CCc1cc(c([nH]1)C)N       3.10770    1.035880    0.831370   1.4407   89.19 -0.1686  0.0505  0.2192  1463.9542  0.182507 -383.316869 -383.306446 -383.305502 -383.352972  37.499 -2019.617009 -2031.740483 -2043.595383 -1879.285916
31509    gdb_31510                CCc1cc(c(o1)C)N       3.07919    1.085600    0.853610   1.3242   85.22 -0.1793  0.0334  0.2128  1416.0764  0.170339 -403.190990 -403.181084 -403.180140 -403.226120  35.946 -1952.897742 -1964.457085 -1975.718989 -1818.693647
31510    gdb_31511                CCc1cc(c(o1)N)N       3.19951    1.080730    0.858150   1.0301   81.28 -0.1795  0.0329  0.2124  1385.1130  0.159948 -419.238609 -419.229153 -419.228209 -419.272886  35.303 -1834.174922 -1845.127464 -1855.796372 -1705.812935
31511    gdb_31512             CCc1cc(c([nH]1)O)N       3.21312    1.038470    0.834350   1.0703   80.99 -0.1646  0.0531  0.2177  1410.5152  0.159128 -419.238252 -419.228326 -419.227382 -419.273191  36.353 -1833.950901 -1844.608514 -1855.277422 -1706.004326
31512    gdb_31513                CCc1cc(c(o1)O)N       3.23169    1.081750    0.859130   0.3179   77.17 -0.1787  0.0334  0.2120  1363.7055  0.147044 -439.113213 -439.103772 -439.102828 -439.147578  34.600 -1767.758741 -1777.832143 -1787.908055 -1646.189540
31513    gdb_31514             CCc1cc(c([nH]1)C)O       3.13053    1.037440    0.831920   1.6252   85.16 -0.1717  0.0481  0.2197  1439.5804  0.169830 -403.196012 -403.185714 -403.184770 -403.231958  36.776 -1956.049092 -1967.362452 -1978.624356 -1822.357045
31514    gdb_31515                CCc1cc(c(o1)C)O       3.12464    1.082730    0.853950   1.6085   81.11 -0.1876  0.0276  0.2152  1392.5542  0.157566 -423.068667 -423.058790 -423.057846 -423.103964  35.164 -1888.409897 -1899.098885 -1909.767793 -1761.048160
31515    gdb_31516             CCc1cc(c([nH]1)N)O       3.17159    1.041350    0.836270   0.7584   80.55 -0.1736  0.0525  0.2262  1408.3439  0.159218 -419.240225 -419.230187 -419.229243 -419.275700  36.254 -1835.188976 -1845.776308 -1856.445216 -1707.578746
31516    gdb_31517                CCc1cc(c(o1)N)O       3.22439    1.080840    0.860570   0.8017   77.72 -0.1740  0.0357  0.2097  1360.7081  0.146816 -439.112051 -439.102453 -439.101509 -439.146746  34.765 -1767.029576 -1777.004459 -1787.080371 -1645.667453
31517    gdb_31518             CCc1cc(c([nH]1)O)O       3.28119    1.036230    0.836820   1.2555   76.68 -0.1681  0.0551  0.2232  1385.0563  0.146717 -439.116601 -439.106975 -439.106031 -439.151132  35.386 -1769.884742 -1779.842055 -1789.917967 -1648.419707
31518    gdb_31519                CCc1nc(c(o1)C)C       3.02112    1.120300    0.873850   1.4837   83.97 -0.2152  0.0172  0.2325  1405.7671  0.169878 -403.213720 -403.203863 -403.202919 -403.249086  34.974 -1967.161021 -1978.751113 -1990.013017 -1833.105019
31519    gdb_31520                CCc1nc(c(o1)N)C       3.10752    1.117760    0.878650   2.2599   79.97 -0.2181  0.0159  0.2340  1375.0783  0.158913 -419.258807 -419.249095 -419.248151 -419.293943  34.681 -1846.849348 -1857.641248 -1868.310156 -1719.026393
31520    gdb_31521             CCc1[nH]c(c(n1)C)O       3.11188    1.082760    0.857960   2.2814   80.34 -0.1858  0.0471  0.2330  1394.0185  0.158578 -419.260166 -419.250218 -419.249274 -419.295904  35.341 -1847.702133 -1858.345941 -1869.014849 -1720.256938
31521    gdb_31522                CCc1nc(c(o1)C)N       3.04758    1.131250    0.879300   1.4092   80.80 -0.1885  0.0184  0.2068  1370.4928  0.159030 -419.260234 -419.250456 -419.249511 -419.295597  34.759 -1847.744804 -1858.495288 -1869.163568 -1720.064292
31522    gdb_31523                CCc1nc(c(o1)N)N       3.14915    1.128510    0.884200   2.0659   76.85 -0.1880  0.0194  0.2074  1338.7532  0.148570 -435.306536 -435.297246 -435.296302 -435.340925  34.202 -1728.195554 -1738.363082 -1748.438994 -1606.281223
31523    gdb_31524             CCc1[nH]c(c(n1)N)O       3.26812    1.074960    0.864610   1.2895   76.36 -0.1855  0.0453  0.2308  1359.4527  0.148722 -435.308602 -435.299297 -435.298353 -435.343276  34.208 -1729.491988 -1739.650103 -1749.726015 -1607.756497
31524    gdb_31525             CCc1[nH]c(c(n1)O)C       3.18852    1.086220    0.847210   2.7156   81.07 -0.1834  0.0365  0.2199  1397.0606  0.159346 -419.267591 -419.257955 -419.257011 -419.302824  34.837 -1852.361387 -1863.200978 -1873.869886 -1724.599300
31525    gdb_31526                CCc1nc(c(o1)C)O       3.08269    1.131610    0.880510   0.9311   76.79 -0.2013  0.0118  0.2131  1346.6974  0.146790 -439.140457 -439.131070 -439.130125 -439.175307  33.535 -1784.854597 -1794.961884 -1805.037169 -1663.589737
31526    gdb_31527             CCc1[nH]c(c(n1)O)N       3.20226    1.092930    0.852670   1.6426   76.30 -0.1858  0.0405  0.2263  1363.5145  0.148616 -435.311318 -435.301861 -435.300917 -435.346464  34.374 -1731.196302 -1741.259036 -1751.334948 -1609.756995
31527    gdb_31528                CCc1nc(c(o1)N)O       3.11841    1.136050    0.885310   1.9756   72.74 -0.2041  0.0113  0.2154  1315.9692  0.135902 -455.183400 -455.174260 -455.173316 -455.217798  33.234 -1663.197544 -1672.570646 -1682.053562 -1548.026425
31528    gdb_31529             CCc1[nH]c(c(n1)O)O       3.17617    1.088990    0.866970   1.5702   72.79 -0.1728  0.0405  0.2132  1334.4990  0.135344 -455.185774 -455.176189 -455.175245 -455.220789  34.229 -1664.687251 -1673.781111 -1683.264027 -1549.903304
31529    gdb_31530               Cc1cc([nH]c1C)NC       3.10142    1.059180    0.840900   1.2497   89.40 -0.1724  0.0553  0.2277  1452.4794  0.182201 -383.310373 -383.299946 -383.299002 -383.346594  37.115 -2015.540710 -2027.661674 -2039.516574 -1875.283664
31530    gdb_31531                  Cc1cc(oc1C)NC       3.17040    1.121160    0.852470   1.1705   86.23 -0.1687  0.0467  0.2154  1403.8164  0.169845 -403.186399 -403.176342 -403.175398 -403.221713  35.907 -1950.016848 -1961.481437 -1972.743341 -1815.928215
31531    gdb_31532                  Cc1cc(oc1N)NC       3.27475    1.116750    0.856530   1.7919   82.29 -0.1701  0.0458  0.2160  1374.4679  0.159138 -419.232482 -419.222707 -419.221763 -419.267212  35.491 -1830.330174 -1841.082541 -1851.751449 -1702.252449
31532    gdb_31533               Cc1cc([nH]c1O)NC       3.21970    1.057900    0.846230   0.3666   80.97 -0.1655  0.0604  0.2259  1399.2201  0.158506 -419.232963 -419.222757 -419.221813 -419.269037  36.153 -1830.632006 -1841.113916 -1851.782824 -1703.397653
31533    gdb_31534                  Cc1cc(oc1O)NC       3.31588    1.115790    0.861310   2.4296   78.03 -0.1686  0.0473  0.2159  1351.3354  0.146315 -439.108083 -439.098337 -439.097393 -439.143081  34.696 -1764.539620 -1774.421632 -1784.497544 -1643.367632
31534    gdb_31535             Cc1c(cc([nH]1)NC)N       3.19482    1.054470    0.844340   1.5523   85.58 -0.1637  0.0541  0.2179  1420.9726  0.171278 -399.353490 -399.343142 -399.342198 -399.389627  36.896 -1893.992844 -1905.274201 -1916.536105 -1760.060461
31535    gdb_31536                Cc1c(cc(o1)NC)N       3.20136    1.132090    0.855870   0.8154   82.69 -0.1591  0.0528  0.2119  1368.2936  0.159074 -419.230120 -419.220232 -419.219287 -419.265069  35.674 -1828.847998 -1839.529456 -1850.197736 -1700.907698
31536    gdb_31537                CNc1cc(c(o1)N)N       3.32856    1.125190    0.860360   1.1139   78.84 -0.1597  0.0526  0.2122  1338.5467  0.148712 -435.278023 -435.268611 -435.267667 -435.312135  35.003 -1710.303390 -1720.394362 -1730.470274 -1588.215239
31537    gdb_31538             CNc1cc(c([nH]1)O)N       3.36903    1.072610    0.822850   1.4830   77.67 -0.1518  0.0569  0.2087  1373.8884  0.148122 -435.275296 -435.265671 -435.264727 -435.309370  35.715 -1708.592173 -1718.549486 -1728.625398 -1586.480176
31538    gdb_31539                CNc1cc(c(o1)O)N       3.35427    1.122200    0.863740   1.1573   74.40 -0.1610  0.0498  0.2108  1317.9524  0.135876 -455.151371 -455.142002 -455.141058 -455.185603  34.207 -1643.099059 -1652.328461 -1661.811377 -1527.823773
31539    gdb_31540             Cc1c(cc([nH]1)NC)O       3.21413    1.058610    0.846290   1.7924   81.65 -0.1668  0.0519  0.2187  1395.0788  0.158542 -419.232790 -419.222527 -419.221583 -419.268848  36.211 -1830.523447 -1840.969589 -1851.638497 -1703.279054
31540    gdb_31541                Cc1c(cc(o1)NC)O       3.24446    1.130540    0.855710   2.4884   78.50 -0.1643  0.0482  0.2125  1344.6986  0.146227 -439.107826 -439.097921 -439.096977 -439.143021  34.976 -1764.378350 -1774.160588 -1784.236500 -1643.329982
31541    gdb_31542             CNc1cc(c([nH]1)N)O       3.25740    1.063090    0.850630   1.4181   77.02 -0.1675  0.0575  0.2251  1363.5469  0.147938 -435.276628 -435.266656 -435.265711 -435.311948  35.744 -1709.428015 -1719.167582 -1729.242867 -1588.097895
31542    gdb_31543                CNc1cc(c(o1)N)O       3.33140    1.129660    0.860170   2.3530   74.17 -0.1645  0.0511  0.2156  1315.7857  0.135372 -455.150917 -455.141204 -455.140260 -455.185680  34.757 -1642.814169 -1651.827709 -1661.310625 -1527.872091
31543    gdb_31544             CNc1cc(c([nH]1)O)O       3.36710    1.052630    0.850310   1.5691   72.92 -0.1668  0.0558  0.2226  1343.4100  0.135458 -455.152930 -455.143399 -455.142455 -455.187459  34.778 -1644.077345 -1653.205091 -1662.688007 -1528.988429
31544    gdb_31545                CNc1cc(c(o1)O)O       3.33251    1.130730    0.863330   2.7867   70.28 -0.1663  0.0466  0.2129  1293.8965  0.122665 -475.025641 -475.016096 -475.015152 -475.060408  33.745 -1576.473290 -1584.703698 -1593.593618 -1468.271286
31545    gdb_31546                Cc1c(oc(n1)NC)C       3.18740    1.147520    0.858960   1.5753   81.56 -0.1867  0.0406  0.2273  1377.5863  0.158719 -419.259450 -419.249662 -419.248718 -419.294101  34.753 -1847.252837 -1857.997046 -1868.665954 -1719.125539
31546    gdb_31547                Cc1c(oc(n1)NC)N       3.26633    1.162440    0.875360   2.7066   77.66 -0.1877  0.0399  0.2276  1332.6916  0.147886 -435.304030 -435.294464 -435.293519 -435.338421  34.341 -1726.623016 -1736.617352 -1746.692637 -1604.709940
31547    gdb_31548             Cc1c([nH]c(n1)NC)O       3.25127    1.119580    0.858820   2.0752   77.16 -0.1673  0.0571  0.2243  1351.7644  0.147295 -435.300741 -435.290757 -435.289813 -435.336303  35.014 -1724.559139 -1734.291176 -1744.367088 -1603.380876
31548    gdb_31549                Cc1c(nc(o1)NC)N       3.24167    1.157190    0.864540   1.9242   78.21 -0.1692  0.0454  0.2146  1343.3769  0.147846 -435.306046 -435.296317 -435.295373 -435.340668  34.572 -1727.888075 -1737.780126 -1747.856038 -1606.119953
31549    gdb_31550                CNc1nc(c(o1)N)N       3.34134    1.155570    0.870010   2.4806   74.28 -0.1696  0.0475  0.2171  1309.6016  0.137452 -451.352927 -451.343709 -451.342764 -451.386635  33.968 -1608.702153 -1618.025681 -1627.507970 -1492.737862
31550    gdb_31551             CNc1[nH]c(c(n1)N)O       3.40935    1.111360    0.865550   1.5364   73.12 -0.1675  0.0614  0.2288  1317.2972  0.137508 -451.348783 -451.339485 -451.338540 -451.383212  33.853 -1606.101755 -1615.375083 -1624.857372 -1490.589899
31551    gdb_31552                CNc1nc(c(o1)O)N       3.32207    1.177440    0.882860   1.2623   69.99 -0.1700  0.0449  0.2150  1274.5171  0.124678 -471.224406 -471.215237 -471.214293 -471.258329  33.021 -1540.325007 -1548.790731 -1557.680651 -1431.233195
31552    gdb_31553             Cc1c(nc([nH]1)NC)O       3.24613    1.130530    0.854140   3.4177   77.74 -0.1641  0.0582  0.2222  1347.0254  0.147832 -435.309168 -435.299466 -435.298522 -435.343713  34.833 -1729.847158 -1739.756152 -1749.832064 -1608.030718
31553    gdb_31554                Cc1c(nc(o1)NC)O       3.29163    1.155860    0.866450   2.1972   74.21 -0.1787  0.0405  0.2193  1320.6017  0.135606 -455.186499 -455.177139 -455.176195 -455.220613  33.384 -1665.142195 -1674.377245 -1683.860161 -1549.792863
31554    gdb_31555             CNc1[nH]c(c(n1)O)N       3.28268    1.135100    0.858400   2.3276   73.06 -0.1653  0.0632  0.2285  1316.5069  0.137213 -451.352808 -451.343368 -451.342423 -451.386962  34.345 -1608.627479 -1617.811701 -1627.293989 -1492.943057
31555    gdb_31556                CNc1nc(c(o1)N)O       3.31622    1.163130    0.871560   2.9726   70.21 -0.1808  0.0407  0.2215  1287.3134  0.124808 -471.230088 -471.221033 -471.220089 -471.263705  33.050 -1543.890513 -1552.427773 -1561.317693 -1434.606683
31556    gdb_31557             CNc1[nH]c(c(n1)O)O       3.32214    1.130340    0.861870   2.3113   69.26 -0.1570  0.0593  0.2163  1294.0273  0.123819 -471.225788 -471.215992 -471.215047 -471.261115  34.080 -1541.192224 -1549.264500 -1558.153793 -1432.981435
31557    gdb_31558               Cc1cc([nH]c1C)OC       3.22356    1.090400    0.827440   0.9619   85.20 -0.1700  0.0643  0.2343  1424.7289  0.169756 -403.187793 -403.177654 -403.176710 -403.223054  36.231 -1950.891596 -1962.304729 -1973.566633 -1816.769704
31558    gdb_31559                  Cc1cc(oc1C)OC       3.21486    1.157010    0.864640   1.0400   81.35 -0.1814  0.0440  0.2254  1360.7268  0.157218 -423.060584 -423.050654 -423.049710 -423.097247  34.733 -1883.337742 -1893.993472 -1904.662380 -1756.833182
31559    gdb_31560               Cc1cc([nH]c1N)OC       3.30028    1.090290    0.831730   0.2140   80.53 -0.1711  0.0667  0.2378  1392.4369  0.158860 -419.232526 -419.222514 -419.221570 -419.267615  35.889 -1830.357784 -1840.961431 -1851.630339 -1702.505336
31560    gdb_31561                  Cc1cc(oc1N)OC       3.32185    1.152310    0.868850   1.9695   77.44 -0.1830  0.0430  0.2259  1331.6318  0.146402 -439.106733 -439.097055 -439.096111 -439.143502  34.373 -1763.692483 -1773.617165 -1783.693077 -1643.631814
31561    gdb_31562               Cc1cc([nH]c1O)OC       3.31851    1.095660    0.832310   0.4426   76.41 -0.1599  0.0604  0.2203  1367.7075  0.145914 -439.109381 -439.099337 -439.098392 -439.144661  35.394 -1765.354127 -1775.049141 -1785.124426 -1644.359097
31562    gdb_31563             Cc1c(cc([nH]1)OC)N       3.30051    1.094610    0.831790   1.2610   81.65 -0.1569  0.0698  0.2267  1391.0135  0.158769 -419.230940 -419.220879 -419.219935 -419.265780  36.163 -1829.362555 -1839.935454 -1850.604362 -1701.353857
31563    gdb_31564                Cc1c(cc(o1)OC)N       3.24227    1.166730    0.868770   1.3115   77.82 -0.1702  0.0500  0.2202  1325.8990  0.146424 -439.104512 -439.094768 -439.093823 -439.139888  34.517 -1762.298786 -1772.182052 -1782.257337 -1641.363996
31564    gdb_31565                COc1cc(c(o1)N)N       3.37277    1.159470    0.873410   1.8419   74.01 -0.1709  0.0498  0.2207  1296.3390  0.136064 -455.152387 -455.143144 -455.142200 -455.186755  33.861 -1643.736608 -1653.045076 -1662.527992 -1528.546663
31565    gdb_31566             COc1cc(c([nH]1)O)N       3.41286    1.095070    0.836860   0.7223   73.01 -0.1580  0.0612  0.2192  1334.2889  0.135513 -455.151422 -455.141895 -455.140951 -455.185457  34.791 -1643.131061 -1652.261317 -1661.744233 -1527.732156
31566    gdb_31567                COc1cc(c(o1)O)N       3.39208    1.148410    0.879470   0.8558   69.75 -0.1739  0.0428  0.2166  1277.5845  0.123172 -475.025630 -475.016397 -475.015453 -475.060384  33.064 -1576.466388 -1584.892579 -1593.782499 -1468.256226
31567    gdb_31568             Cc1c(cc([nH]1)OC)O       3.36586    1.090930    0.832540   1.9293   77.48 -0.1625  0.0659  0.2284  1368.0541  0.145907 -439.109943 -439.099793 -439.098849 -439.145877  35.437 -1765.706787 -1775.335285 -1785.411197 -1645.122148
31568    gdb_31569                Cc1c(cc(o1)OC)O       3.28620    1.164560    0.869240   0.9639   73.66 -0.1767  0.0451  0.2218  1302.2558  0.133723 -458.982216 -458.972548 -458.971604 -459.017500  33.710 -1697.827883 -1706.870288 -1716.353204 -1583.572927
31569    gdb_31570             COc1cc(c([nH]1)N)O       3.39732    1.096110    0.836820   1.6605   72.70 -0.1641  0.0706  0.2346  1335.5819  0.135400 -455.153544 -455.143786 -455.142842 -455.188091  34.940 -1644.462636 -1653.447937 -1662.930853 -1529.385015
31570    gdb_31571                COc1cc(c(o1)N)O       3.33011    1.167100    0.873100   1.7834   69.78 -0.1788  0.0447  0.2235  1273.7914  0.122942 -475.025643 -475.016334 -475.015390 -475.060173  33.384 -1576.474545 -1584.853046 -1593.742966 -1468.123821
31571    gdb_31572             COc1cc(c([nH]1)O)O       3.48543    1.091050    0.837020   1.5809   68.53 -0.1590  0.0649  0.2239  1312.5383  0.122783 -475.028875 -475.019440 -475.018496 -475.062877  34.108 -1578.502655 -1586.802089 -1595.692009 -1469.820606
31572    gdb_31573             Cc1c(nc([nH]1)OC)C       3.22504    1.149070    0.860860   1.9956   80.63 -0.1866  0.0562  0.2428  1366.1296  0.158697 -419.259256 -419.249414 -419.248470 -419.294059  34.837 -1847.131100 -1857.841423 -1868.510331 -1719.099184
31573    gdb_31574                Cc1c(oc(n1)OC)C       3.21095    1.183100    0.878770   0.4131   76.63 -0.2048  0.0340  0.2388  1332.3273  0.146525 -439.132977 -439.123531 -439.122587 -439.167363  33.222 -1780.160829 -1790.231094 -1800.307006 -1658.604806
31574    gdb_31575             Cc1c([nH]c(n1)OC)N       3.28241    1.151250    0.865470   1.3595   75.97 -0.1880  0.0577  0.2457  1333.5734  0.147756 -435.303262 -435.293492 -435.292547 -435.338114  34.517 -1726.141090 -1736.007414 -1746.082698 -1604.517295
31575    gdb_31576                Cc1c(oc(n1)OC)N       3.29437    1.200630    0.894060   3.7194   72.79 -0.2065  0.0320  0.2385  1287.7561  0.135366 -455.174230 -455.164951 -455.164007 -455.208441  33.030 -1657.443287 -1666.729165 -1676.212081 -1542.154823
31576    gdb_31577             Cc1c([nH]c(n1)OC)O       3.30365    1.153510    0.866230   1.9275   72.19 -0.1866  0.0548  0.2414  1309.5661  0.134698 -455.179205 -455.169395 -455.168451 -455.214650  33.883 -1660.565144 -1669.517815 -1679.000731 -1546.051027
31577    gdb_31578             Cc1c(nc([nH]1)OC)N       3.31186    1.153450    0.866350   1.6936   77.10 -0.1676  0.0575  0.2251  1332.7117  0.147777 -435.305618 -435.295785 -435.294841 -435.340415  34.667 -1727.619501 -1737.446292 -1747.522204 -1605.961193
31578    gdb_31579                Cc1c(nc(o1)OC)N       3.26632    1.193800    0.884930   1.4201   73.31 -0.1824  0.0389  0.2213  1298.0233  0.135641 -455.179317 -455.169936 -455.168992 -455.213667  33.043 -1660.635425 -1669.857297 -1679.340213 -1545.434185
31579    gdb_31580             COc1[nH]c(c(n1)N)N       3.35114    1.159840    0.871390   1.5595   72.58 -0.1665  0.0644  0.2309  1299.1370  0.137080 -451.349492 -451.339990 -451.339046 -451.383620  34.317 -1606.546659 -1615.691975 -1625.174891 -1490.845922
31580    gdb_31581                COc1nc(c(o1)N)N       3.36942    1.192000    0.890630   1.0490   69.47 -0.1831  0.0406  0.2237  1264.4078  0.125228 -471.226627 -471.217757 -471.216813 -471.260045  32.439 -1541.718704 -1550.372054 -1559.261974 -1432.310000
31581    gdb_31582             COc1[nH]c(c(n1)N)O       3.37173    1.161120    0.871740   1.1478   68.73 -0.1664  0.0582  0.2246  1275.5110  0.124302 -471.224519 -471.215145 -471.214201 -471.258565  33.479 -1540.395916 -1548.733000 -1557.622920 -1431.381287
31582    gdb_31583                COc1nc(c(o1)O)N       3.35201    1.217560    0.901640   2.2324   65.29 -0.1833  0.0384  0.2218  1229.8768  0.112146 -491.094770 -491.085886 -491.084941 -491.128511  31.722 -1471.248189 -1479.004200 -1487.300496 -1368.779734
31583    gdb_31584             Cc1c(nc([nH]1)OC)O       3.35596    1.155100    0.868690   1.8699   73.16 -0.1750  0.0564  0.2314  1309.2395  0.135549 -455.186940 -455.177519 -455.176575 -455.221117  33.542 -1665.418926 -1674.615698 -1684.098614 -1550.109127
31584    gdb_31585                Cc1c(nc(o1)OC)O       3.31859    1.191820    0.886660   1.4587   69.36 -0.1940  0.0333  0.2273  1275.7278  0.123373 -475.059247 -475.050232 -475.049288 -475.093078  31.857 -1597.561358 -1606.124346 -1615.014266 -1488.772005
31585    gdb_31586             COc1[nH]c(c(n1)O)N       3.37586    1.162510    0.873520   0.7536   68.42 -0.1770  0.0605  0.2375  1276.2106  0.124855 -471.230388 -471.221195 -471.220251 -471.264257  33.083 -1544.078766 -1552.529430 -1561.419350 -1434.953068
31586    gdb_31587                COc1nc(c(o1)N)O       3.34504    1.199920    0.892410   1.5152   65.47 -0.1967  0.0331  0.2297  1242.2696  0.112552 -491.103176 -491.094467 -491.093523 -491.136500  31.522 -1476.523029 -1484.388855 -1492.685779 -1373.792904
31587    gdb_31588             COc1[nH]c(c(n1)O)O       3.40027    1.164930    0.872440   0.8843   64.44 -0.1646  0.0650  0.2296  1252.9365  0.111322 -491.103816 -491.094196 -491.093251 -491.138689  33.014 -1476.924635 -1484.218800 -1492.515096 -1375.166521
31588    gdb_31589                c1c(oc(c1N)N)CO       3.33622    1.061700    0.823660   2.3196   73.82 -0.1857  0.0233  0.2090  1353.5620  0.136581 -455.157067 -455.147919 -455.146975 -455.191005  33.913 -1646.673350 -1656.041432 -1665.524348 -1531.213576
31589    gdb_31590           C(c1[nH]c(c(n1)N)N)O       3.31869    1.089880    0.851080   1.4802   73.64 -0.1868  0.0305  0.2173  1324.3280  0.137931 -451.351428 -451.342177 -451.341233 -451.385658  33.758 -1607.761517 -1617.064338 -1626.547254 -1492.124786
31590    gdb_31591              C(c1nc(c(o1)N)N)O       3.23116    1.107210    0.886070   1.9628   70.52 -0.1970  0.0088  0.2057  1288.8496  0.125199 -471.222873 -471.213796 -471.212852 -471.257225  32.708 -1539.363036 -1547.886490 -1556.776410 -1430.540425
31591    gdb_31592             c1c([nH]c(c1O)N)CO       3.28715    1.051020    0.828220   1.3600   73.84 -0.1776  0.0365  0.2141  1347.2718  0.136155 -455.162587 -455.152962 -455.152018 -455.197429  34.646 -1650.137199 -1659.205960 -1668.688876 -1535.244694
31592    gdb_31593                c1c(oc(c1O)N)CO       3.30637    1.067930    0.853190   1.9714   70.59 -0.1837  0.0212  0.2049  1311.8947  0.123468 -475.031863 -475.022538 -475.021594 -475.066329  33.416 -1580.377651 -1588.746111 -1597.636031 -1471.986767
31593    gdb_31594           C(c1[nH]c(c(n1)O)N)O       3.27314    1.125070    0.849820   1.9662   68.84 -0.1853  0.0361  0.2214  1294.7343  0.125074 -471.231101 -471.221886 -471.220942 -471.265401  33.086 -1544.526180 -1552.963038 -1561.852958 -1435.670939
31594    gdb_31595              C(c1nc(c(o1)N)O)O       3.22049    1.112610    0.882480   2.0855   66.84 -0.1960 -0.0006  0.1953  1268.9233  0.112303 -491.100360 -491.091249 -491.090304 -491.135277  32.045 -1474.755964 -1482.369531 -1490.665827 -1373.025460
31595    gdb_31596             c1c([nH]c(c1N)O)CO       3.42781    1.036570    0.832700   1.9493   73.79 -0.1786  0.0422  0.2208  1347.5350  0.137090 -455.165524 -455.156487 -455.155542 -455.199376  33.798 -1651.980193 -1661.417929 -1670.900217 -1536.466454
31596    gdb_31597           C(c1[nH]c(c(n1)N)O)O       3.39352    1.087320    0.854080   1.0535   69.17 -0.1924  0.0295  0.2219  1300.6292  0.125671 -471.230200 -471.221351 -471.220407 -471.264000  32.571 -1543.960794 -1552.627321 -1561.517241 -1434.791798
31597    gdb_31598                c1c(oc(c1N)O)CO       3.29274    1.072880    0.855270   1.8997   69.85 -0.1881  0.0187  0.2069  1311.5723  0.123697 -475.032560 -475.023383 -475.022439 -475.066728  33.243 -1580.815025 -1589.276357 -1598.166277 -1472.237143
31598    gdb_31599      [NH3+]CC1=CC(O)=C([O-])O1       2.73065    0.992670    0.730810   0.9693   76.63 -0.2333 -0.0645  0.1688  1500.6274  0.120566 -475.065018 -475.054449 -475.053505 -475.101960  36.079 -1601.182712 -1608.770551 -1617.660471 -1494.345540
31599    gdb_31600              C(c1nc(c(o1)N)O)N       3.27418    1.126900    0.850260   0.9038   68.48 -0.2081  0.0092  0.2172  1305.3801  0.125133 -471.224716 -471.215630 -471.214686 -471.259186  32.750 -1540.519535 -1549.037342 -1557.927262 -1431.770970
31600    gdb_31601             c1c([nH]c(c1O)O)CO       3.38555    1.043840    0.831610   1.9734   69.89 -0.1772  0.0381  0.2154  1324.0511  0.123753 -475.039452 -475.030283 -475.029339 -475.073495  33.670 -1585.139817 -1593.606169 -1602.496089 -1476.483496
31601    gdb_31602           C(c1[nH]c(c(n1)O)O)O       3.30959    1.102890    0.852350   0.9044   65.70 -0.1794  0.0255  0.2050  1276.9838  0.112326 -491.107238 -491.098148 -491.097204 -491.141360  32.551 -1479.071971 -1486.698715 -1494.995639 -1376.842597
31602    gdb_31603                  CCc1cc(cn1C)C       2.86339    1.142710    0.880910   1.8174   91.96 -0.1877  0.0492  0.2369  1418.4793  0.193870 -367.262617 -367.252425 -367.251481 -367.298055  36.906 -2134.177562 -2147.335170 -2159.783067 -1987.051802
31603    gdb_31604                  CCc1cc(cn1C)N       2.80386    1.163680    0.886130   1.8099   88.56 -0.1669  0.0494  0.2163  1379.2374  0.182940 -383.305753 -383.295679 -383.294735 -383.340809  36.873 -2012.641619 -2024.984093 -2036.838993 -1871.653524
31604    gdb_31605                  CCc1cc(cn1C)O       2.81707    1.163320    0.885760   1.9281   83.85 -0.1773  0.0447  0.2220  1352.9224  0.170325 -403.183780 -403.173868 -403.172923 -403.218836  35.960 -1948.373402 -1959.928980 -1971.190257 -1814.122871
31605    gdb_31606                  CCc1nc(cn1C)C       2.75620    1.216410    0.912800   3.3517   87.23 -0.2027  0.0376  0.2403  1365.6715  0.182478 -383.328156 -383.318110 -383.317166 -383.363695  35.729 -2026.699703 -2039.059748 -2050.914648 -1886.014695
31606    gdb_31607                  CCc1nc(cn1C)N       2.72974    1.240520    0.919740   2.9381   84.06 -0.1758  0.0389  0.2146  1324.7350  0.171813 -399.375470 -399.365663 -399.364719 -399.410551  35.524 -1907.785492 -1919.406331 -1930.668235 -1773.190459
31607    gdb_31608                  CCc1nc(cn1C)O       2.74278    1.242570    0.921120   3.0890   79.45 -0.1893  0.0325  0.2218  1297.9448  0.159611 -419.256591 -419.247145 -419.246200 -419.291393  34.214 -1845.458788 -1856.417606 -1867.085886 -1717.426245
31608    gdb_31609                Cc1cc(n(c1)C)CO       3.09318    1.127930    0.881720   0.8879   85.02 -0.1983  0.0316  0.2299  1361.1392  0.170953 -403.186776 -403.177051 -403.176107 -403.221414  35.337 -1950.253419 -1961.926341 -1973.188245 -1815.740590
31609    gdb_31610                Cc1cn(c(n1)CO)C       3.04976    1.184370    0.908070   2.4448   80.22 -0.2108  0.0201  0.2310  1313.9883  0.159648 -419.250684 -419.241164 -419.240220 -419.285220  34.129 -1841.752093 -1852.664474 -1863.333382 -1713.552631
31610    gdb_31611                  Cn1cc(cc1CO)N       2.34914    1.302880    0.856260   2.4757   81.09 -0.1736  0.0427  0.2163  1338.5287  0.159624 -419.225837 -419.216032 -419.215087 -419.261039  35.381 -1826.160377 -1836.893918 -1847.562199 -1698.378836
31611    gdb_31612                  Cn1cc(nc1CO)N       3.07665    1.196700    0.912080   2.4536   77.02 -0.1825  0.0209  0.2034  1274.3287  0.148943 -435.297831 -435.288560 -435.287616 -435.331792  33.945 -1722.733088 -1732.912539 -1742.988451 -1600.550183
31612    gdb_31613                  Cn1cc(cc1CO)O       2.36877    1.312370    0.854350   3.1709   76.41 -0.1766  0.0483  0.2249  1313.5613  0.146393 -439.101043 -439.091157 -439.090213 -439.136833  34.787 -1760.121957 -1769.916117 -1779.992029 -1639.446956
31613    gdb_31614                  Cn1cc(nc1CO)O       3.09482    1.198440    0.913440   1.6373   72.48 -0.1968  0.0145  0.2112  1247.3386  0.136706 -455.178781 -455.169868 -455.168924 -455.212433  32.651 -1660.299080 -1669.814627 -1679.297543 -1544.659839
31614    gdb_31615                Cc1cc(n(c1)C)NC       2.88999    1.182370    0.897440   1.3660   88.67 -0.1819  0.0531  0.2350  1373.8571  0.182598 -383.301523 -383.291397 -383.290453 -383.336903  36.354 -2009.987256 -2022.297100 -2034.152000 -1869.202474
31615    gdb_31616                  CNc1cc(cn1C)N       2.87472    1.199030    0.901720   1.5775   85.17 -0.1651  0.0546  0.2197  1334.4357  0.171745 -399.344841 -399.334891 -399.333947 -399.379838  36.249 -1888.565519 -1900.096624 -1911.358529 -1753.917775
31616    gdb_31617                  CNc1cc(cn1C)O       2.87981    1.200080    0.901840   2.1223   80.53 -0.1746  0.0496  0.2242  1308.3405  0.159127 -419.222781 -419.212992 -419.212048 -419.257713  35.359 -1824.242709 -1834.986291 -1845.655199 -1696.291741
31617    gdb_31618                  CNc1nc(cn1C)O       2.93864    1.259030    0.937240   2.7369   76.05 -0.1820  0.0402  0.2222  1253.9672  0.148683 -435.297805 -435.288579 -435.287635 -435.331853  33.540 -1722.716773 -1732.924462 -1743.000374 -1600.588461
31618    gdb_31619                Cc1cc(n(c1)C)OC       2.50029    1.327980    0.881810   1.2523   84.65 -0.1746  0.0633  0.2379  1350.2726  0.169941 -403.178843 -403.168796 -403.167852 -403.214237  35.553 -1945.275390 -1956.746254 -1968.008159 -1811.236958
31619    gdb_31620                  Cn1cc(cc1OC)N       2.49947    1.347230    0.886510   1.3076   81.15 -0.1598  0.0671  0.2269  1311.5065  0.159050 -419.222042 -419.212122 -419.211178 -419.257147  35.492 -1823.778980 -1834.440358 -1845.109266 -1695.936571
31620    gdb_31621                  Cn1cc(cc1OC)O       2.51250    1.346160    0.886460   2.2535   76.56 -0.1677  0.0630  0.2308  1286.0815  0.146384 -439.099740 -439.089942 -439.088998 -439.134859  34.640 -1759.304313 -1769.153694 -1779.229606 -1638.208253
31621    gdb_31622                Cc1cn(c(n1)OC)C       2.38395    1.449400    0.916910   2.1188   80.19 -0.1909  0.0529  0.2439  1295.1126  0.158870 -419.250438 -419.240584 -419.239640 -419.285959  34.182 -1841.597725 -1852.300519 -1862.969427 -1714.016361
31622    gdb_31623                  Cn1cc(nc1OC)N       2.39016    1.476250    0.924290   1.8443   76.74 -0.1681  0.0587  0.2268  1254.9273  0.148102 -435.297134 -435.287482 -435.286537 -435.331955  34.081 -1722.295714 -1732.236084 -1742.311369 -1600.652467
31623    gdb_31624                  Cn1cc(nc1OC)O       2.40147    1.478930    0.925960   2.2823   72.23 -0.1799  0.0539  0.2338  1229.2659  0.135832 -455.177830 -455.168515 -455.167571 -455.212382  32.831 -1659.702319 -1668.965607 -1678.448523 -1544.627836
31624    gdb_31625              CCC1=CN(C)C(=N)O1       3.45563    1.093000    0.883130   3.2700   81.90 -0.1820  0.0330  0.2150  1362.3633  0.158864 -419.242837 -419.233268 -419.232324 -419.278308  34.009 -1836.828030 -1847.709663 -1858.378571 -1709.215289
31625    gdb_31626            CCc1cn(c(=O)[nH]1)C       3.47045    1.058600    0.862810   3.8161   80.25 -0.1846  0.0409  0.2255  1381.7967  0.159620 -419.278492 -419.268977 -419.268033 -419.313179  34.201 -1859.201863 -1870.117382 -1880.786290 -1731.097156
31626    gdb_31627               CCc1cn(c(=O)o1)C       3.50717    1.094080    0.886890   4.5590   76.45 -0.2054  0.0267  0.2322  1340.3314  0.147303 -439.152623 -439.143459 -439.142515 -439.187069  32.613 -1792.488871 -1802.736093 -1812.812005 -1670.970498
31627    gdb_31628              Cn1cc([nH]c1=O)CO       3.56937    1.061550    0.858470   3.7754   73.29 -0.1941  0.0225  0.2166  1323.4509  0.136540 -455.199595 -455.190507 -455.189563 -455.233881  32.558 -1673.360053 -1682.765785 -1692.248701 -1558.118652
31628    gdb_31629                CN1C=C(CO)OC1=N       3.53111    1.084750    0.877590   2.2048   74.41 -0.1920  0.0178  0.2099  1311.0646  0.135588 -455.161519 -455.152252 -455.151308 -455.196704  32.593 -1649.467020 -1658.760428 -1668.243344 -1534.789750
31629    gdb_31630                 Cn1cc(oc1=O)CO       3.58409    1.087390    0.881720   3.7500   68.95 -0.2160  0.0119  0.2279  1288.3056  0.124021 -475.071119 -475.062254 -475.061310 -475.105344  31.183 -1605.011145 -1613.668259 -1622.558179 -1496.469030
31630    gdb_31631              CNC1=CN(C)C(=N)O1       3.59744    1.125670    0.890330   4.0572   79.01 -0.1678  0.0472  0.2150  1318.7384  0.147491 -435.279187 -435.269641 -435.268697 -435.314356  33.760 -1711.033810 -1721.040696 -1731.116608 -1589.608936
31631    gdb_31632               CNc1cn(c(=O)o1)C       3.66632    1.130060    0.891800   5.0949   73.81 -0.1835  0.0445  0.2280  1296.8153  0.135894 -455.189739 -455.180541 -455.179596 -455.224206  32.415 -1667.175324 -1676.512030 -1685.994319 -1552.047503
31632    gdb_31633              COC1=CN(C)C(=N)O1       3.62321    1.148420    0.908640   2.7996   74.32 -0.1798  0.0410  0.2208  1279.1097  0.134855 -455.153064 -455.143678 -455.142733 -455.188367  32.579 -1644.161431 -1653.380166 -1662.862454 -1529.558208
31633    gdb_31634              Cn1cc([nH]c1=O)OC       3.60888    1.104940    0.893340   3.5336   72.54 -0.1864  0.0443  0.2308  1296.9542  0.135403 -455.186578 -455.177199 -455.176255 -455.221424  32.778 -1665.191768 -1674.414895 -1683.897811 -1550.301773
31634    gdb_31635                 Cn1cc(oc1=O)OC       3.69498    1.152580    0.909670   3.7621   69.13 -0.1998  0.0364  0.2362  1257.6486  0.123339 -475.063260 -475.054286 -475.053342 -475.097674  31.182 -1600.079552 -1608.668267 -1617.558187 -1491.656036
31635    gdb_31636                CCc1cc(n(c1)C)C       3.29019    1.010710    0.828150   2.0179   92.09 -0.1877  0.0521  0.2399  1494.7805  0.193616 -367.263773 -367.253470 -367.252526 -367.299911  36.956 -2134.902962 -2147.990917 -2160.438813 -1988.216458
31636    gdb_31637                CCc1cn(c(n1)C)C       3.28076    1.064420    0.857340   3.4979   87.61 -0.2033  0.0377  0.2410  1436.9546  0.182393 -383.329287 -383.319199 -383.318255 -383.365199  35.717 -2027.409415 -2039.743105 -2051.598005 -1886.958469
31637    gdb_31638                CCc1cc(n(c1)C)N       3.35872    1.014450    0.831670   1.7089   88.40 -0.1785  0.0558  0.2343  1461.6701  0.182927 -383.309074 -383.298997 -383.298053 -383.344486  36.644 -2014.725576 -2027.066168 -2038.921068 -1873.960875
31638    gdb_31639                CCc1cc(n(c1)C)O       3.42053    1.016280    0.834400   1.1420   83.90 -0.1763  0.0616  0.2379  1435.3739  0.170153 -403.187819 -403.177786 -403.176842 -403.223379  36.025 -1950.907911 -1962.387560 -1973.649464 -1816.973645
31639    gdb_31640                CCc1cn(c(n1)O)C       3.42410    1.071270    0.867050   2.1954   79.53 -0.1951  0.0506  0.2457  1377.6191  0.159528 -419.260949 -419.251401 -419.250456 -419.296074  34.215 -1848.193473 -1859.088284 -1869.756564 -1720.363614
31640    gdb_31641                  Cc1cc(cn1C)CO       3.43221    1.021060    0.811390   3.2029   84.37 -0.1939  0.0436  0.2375  1437.2422  0.170505 -403.184977 -403.175032 -403.174088 -403.220602  35.464 -1949.124530 -1960.659401 -1971.921305 -1815.231052
31641    gdb_31642                  Cn1cc(cc1N)CO       3.48957    1.027150    0.815110   3.3457   80.71 -0.1844  0.0473  0.2317  1402.2222  0.159765 -419.230303 -419.220577 -419.219633 -419.265200  35.172 -1828.962832 -1839.745946 -1850.414854 -1700.989901
31642    gdb_31643                  Cn1cc(cc1O)CO       3.54809    1.030460    0.816400   2.6945   76.20 -0.1827  0.0525  0.2352  1375.3979  0.147047 -439.108913 -439.099284 -439.098340 -439.143838  34.504 -1765.060453 -1775.015883 -1785.091795 -1643.842657
31643    gdb_31644                  Cc1nc(cn1C)CO       3.46393    1.068940    0.829640   2.1626   79.87 -0.2018  0.0400  0.2418  1392.1679  0.158695 -419.248048 -419.238067 -419.237122 -419.284040  34.553 -1840.097979 -1850.721079 -1861.389359 -1712.812171
31644    gdb_31645                  Cn1cc(nc1O)CO       3.57499    1.078590    0.837300   0.8657   71.76 -0.1938  0.0539  0.2476  1331.2682  0.135831 -455.179403 -455.169952 -455.169008 -455.214674  33.043 -1660.689391 -1669.867337 -1679.350253 -1546.066087
31645    gdb_31646                  Cc1cc(cn1C)NC       3.46327    1.055940    0.823790   1.4685   89.24 -0.1635  0.0550  0.2185  1447.2030  0.182386 -383.301056 -383.290913 -383.289969 -383.336330  36.676 -2009.694209 -2021.993385 -2033.848285 -1868.842911
31646    gdb_31647                  Cc1nc(cn1C)NC       3.45825    1.092770    0.847040   2.7253   85.12 -0.1707  0.0414  0.2121  1403.4001  0.171117 -399.370681 -399.360669 -399.359725 -399.406286  35.454 -1904.780352 -1916.272551 -1927.534456 -1770.514133
31647    gdb_31648                CNc1cc(n(c1)C)N       3.50618    1.055360    0.827490   0.7605   85.80 -0.1570  0.0577  0.2147  1418.2541  0.171482 -399.345250 -399.335151 -399.334207 -399.380593  36.463 -1888.822170 -1900.259777 -1911.521681 -1754.391545
31648    gdb_31649                CNc1cc(n(c1)C)O       3.57945    1.054210    0.830950   0.7473   81.25 -0.1557  0.0669  0.2226  1393.0653  0.158679 -419.223916 -419.213827 -419.212883 -419.259496  35.906 -1824.954932 -1835.510261 -1846.179169 -1697.410590
31649    gdb_31650                CNc1cn(c(n1)O)C       3.59300    1.102530    0.855600   1.5274   76.60 -0.1676  0.0622  0.2298  1341.7242  0.148253 -435.302140 -435.292704 -435.291760 -435.336492  34.013 -1725.437024 -1735.512936 -1745.588848 -1603.499476
31650    gdb_31651                  Cc1cc(cn1C)OC       3.50863    1.078770    0.838300   2.5101   84.75 -0.1798  0.0503  0.2301  1405.6366  0.169957 -403.175956 -403.166071 -403.165127 -403.210965  35.424 -1943.463771 -1955.036292 -1966.298196 -1809.183748
31651    gdb_31652                  Cc1nc(cn1C)OC       3.45544    1.139360    0.870890   2.8847   80.86 -0.1844  0.0337  0.2180  1349.4839  0.158644 -419.245643 -419.235756 -419.234812 -419.282114  34.199 -1838.588820 -1849.270906 -1859.939814 -1711.603589
31652    gdb_31653                  Cn1cc(cc1N)OC       3.55951    1.079060    0.839840   2.0204   81.34 -0.1705  0.0524  0.2230  1377.8971  0.159114 -419.220382 -419.210590 -419.209646 -419.255371  35.153 -1822.737315 -1833.479014 -1844.147922 -1694.822115
31653    gdb_31654                  Cn1cc(nc1N)OC       3.58849    1.142200    0.878040   2.7939   76.98 -0.1741  0.0466  0.2206  1315.0411  0.148111 -435.294805 -435.285284 -435.284339 -435.329427  33.835 -1720.834246 -1730.856820 -1740.932104 -1599.066124
31654    gdb_31655                  Cn1cc(cc1O)OC       3.64203    1.080470    0.842240   1.7629   76.88 -0.1664  0.0623  0.2287  1352.2953  0.146214 -439.098783 -439.088954 -439.088010 -439.134114  34.663 -1758.703787 -1768.533715 -1778.609627 -1637.740759
31655    gdb_31656                  Cn1cc(nc1O)OC       3.64714    1.144180    0.880620   1.7199   72.60 -0.1785  0.0534  0.2319  1291.8217  0.135658 -455.176298 -455.166952 -455.166008 -455.211146  32.825 -1658.740975 -1667.984810 -1677.467726 -1543.852235
31656    gdb_31657                  CCc1cn(cc1C)C       2.65463    1.168860    0.875620   1.7836   91.74 -0.1933  0.0500  0.2433  1423.7039  0.193676 -367.261886 -367.251593 -367.250649 -367.297609  37.044 -2133.718853 -2146.813083 -2159.260979 -1986.771933
31657    gdb_31658                  CCc1cn(cc1N)C       2.75052    1.168530    0.879180   1.7965   88.62 -0.1725  0.0528  0.2253  1394.1505  0.182776 -383.305491 -383.295314 -383.294370 -383.340875  36.942 -2012.477211 -2024.755052 -2036.609952 -1871.694940
31658    gdb_31659                  CCc1cn(cc1O)C       2.85718    1.163180    0.886280   1.8488   84.24 -0.1835  0.0482  0.2317  1367.2607  0.170240 -403.183741 -403.173773 -403.172829 -403.218933  35.982 -1948.348929 -1959.869367 -1971.131271 -1814.183740
31659    gdb_31660                  Cc1cn(cc1CO)C       2.19599    1.342740    0.846790   0.4862   84.37 -0.1920  0.0535  0.2455  1380.7455  0.170010 -403.181380 -403.171200 -403.170256 -403.217481  35.813 -1946.867380 -1958.254786 -1969.516690 -1813.272597
31660    gdb_31661                Cn1cc(c(c1)N)CO       2.25053    1.343010    0.851970   1.0045   81.12 -0.1730  0.0560  0.2290  1348.3360  0.159237 -419.224453 -419.214456 -419.213512 -419.260054  35.607 -1825.291904 -1835.904964 -1846.573872 -1697.760740
31661    gdb_31662                Cn1cc(c(c1)O)CO       2.27021    1.344400    0.853890   1.5995   76.75 -0.1844  0.0524  0.2368  1326.3656  0.146609 -439.102768 -439.092902 -439.091958 -439.138662  34.777 -1761.204410 -1771.011121 -1781.087033 -1640.594670
31662    gdb_31663                  Cc1cn(cc1NC)C       2.27520    1.349050    0.862420   1.2785   89.34 -0.1672  0.0567  0.2239  1390.7291  0.182429 -383.300290 -383.290144 -383.289200 -383.335437  36.697 -2009.213537 -2021.510831 -2033.365731 -1868.282546
31663    gdb_31664                  CNc1cn(cc1N)C       2.94146    1.189740    0.902060   1.7109   85.55 -0.1687  0.0528  0.2215  1341.6214  0.172025 -399.342146 -399.332306 -399.331362 -399.376872  36.069 -1886.874382 -1898.474514 -1909.736418 -1752.056584
31664    gdb_31665                  CNc1cn(cc1O)C       2.69285    1.237820    0.897610   2.9213   80.77 -0.1818  0.0434  0.2252  1326.1290  0.159624 -419.221420 -419.211844 -419.210900 -419.256512  34.662 -1823.388669 -1834.265910 -1844.934818 -1695.538103
31665    gdb_31666                  Cc1cn(cc1OC)C       2.32706    1.373430    0.878240   2.3000   85.01 -0.1842  0.0520  0.2362  1353.0595  0.169976 -403.175398 -403.165408 -403.164463 -403.210625  35.495 -1943.113621 -1954.620254 -1965.881531 -1808.970395
31666    gdb_31667                Cn1cc(c(c1)OC)N       2.93469    1.224040    0.914970   1.6686   81.15 -0.1756  0.0500  0.2256  1306.7150  0.159150 -419.216146 -419.206349 -419.205405 -419.250949  35.229 -1820.079187 -1830.817748 -1841.486656 -1692.047271
31667    gdb_31668                Cn1cc(c(c1)OC)O       2.43866    1.365380    0.885760   2.7541   77.11 -0.1816  0.0505  0.2321  1298.7262  0.146743 -439.096095 -439.086551 -439.085607 -439.130617  34.317 -1757.017042 -1767.025811 -1777.101723 -1635.546360
31668    gdb_31669              CCc1cc(c[nH]1)C=O       5.46533    0.816330    0.751770   5.0750   84.09 -0.2168 -0.0267  0.1901  1518.4908  0.148327 -402.011679 -402.002879 -402.001935 -402.045867  32.005 -1840.721095 -1851.197358 -1861.273270 -1719.296849
31669    gdb_31670                 CCc1cc(co1)C=O       5.73305    0.826210    0.761980   3.6496   79.15 -0.2335 -0.0468  0.1867  1487.4336  0.135525 -421.877557 -421.868928 -421.867984 -421.911602  30.849 -1768.829272 -1778.524286 -1788.007202 -1654.052856
31670    gdb_31671              CCc1[nH]cc(n1)C=O       3.90648    0.948940    0.812630   6.8966   79.77 -0.2374 -0.0324  0.2051  1411.8616  0.136611 -418.069000 -418.060359 -418.059414 -418.103877  30.871 -1728.086367 -1737.773224 -1747.255512 -1613.471849
31671    gdb_31672                 CCc1nc(co1)C=O       4.43377    0.928410    0.811140   4.5668   75.01 -0.2534 -0.0515  0.2019  1397.9783  0.123999 -437.937081 -437.928661 -437.927717 -437.971166  29.694 -1657.576946 -1666.513929 -1675.403849 -1549.203004
31672    gdb_31673              CNc1cc(c[nH]1)C=O       5.59468    0.835600    0.765690   5.1190   80.78 -0.2048 -0.0260  0.1788  1467.6974  0.137056 -418.048771 -418.040040 -418.039096 -418.082916  31.464 -1715.392488 -1725.022869 -1734.505785 -1600.318632
31673    gdb_31674                 CNc1cc(co1)C=O       6.50393    0.843280    0.758060   4.7545   76.96 -0.1976 -0.0420  0.1556  1446.8991  0.124029 -437.916908 -437.908203 -437.907259 -437.951063  30.752 -1644.918207 -1653.676350 -1662.566270 -1536.588191
31674    gdb_31675              CNc1[nH]cc(n1)C=O       5.03138    0.922010    0.789100   7.4085   77.78 -0.2066 -0.0272  0.1794  1398.1116  0.125311 -434.112355 -434.103773 -434.102829 -434.146072  30.715 -1606.687849 -1615.522548 -1624.412468 -1497.722793
31675    gdb_31676                 CNc1nc(co1)C=O       6.71199    0.874050    0.780010   4.9691   72.20 -0.2172 -0.0491  0.1681  1396.0626  0.112809 -453.986028 -453.977563 -453.976619 -454.019670  29.562 -1539.687458 -1547.707023 -1556.003947 -1437.412903
31676    gdb_31677              COc1cc(c[nH]1)C=O       6.57860    0.844970    0.752410   5.7735   76.92 -0.2005 -0.0276  0.1729  1441.1938  0.124055 -437.920025 -437.911359 -437.910415 -437.956692  30.782 -1646.874153 -1655.656769 -1664.546689 -1540.120439
31677    gdb_31678                 COc1cc(co1)C=O       6.74918    0.861560    0.767750   3.8372   72.08 -0.2138 -0.0473  0.1666  1404.3555  0.111437 -457.790110 -457.781581 -457.780637 -457.825512  29.502 -1577.622259 -1585.602291 -1593.899215 -1476.812311
31678    gdb_31679              COc1[nH]cc(n1)C=O       3.38638    1.118280    0.845150   5.7455   72.27 -0.2251 -0.0331  0.1920  1288.4486  0.113148 -453.990559 -453.982309 -453.981365 -454.023893  29.300 -1542.530701 -1550.685181 -1558.982105 -1440.062874
31679    gdb_31680                 COc1nc(co1)C=O       5.59824    0.944130    0.812060   6.0951   68.12 -0.2437 -0.0522  0.1915  1328.8690  0.100258 -473.851425 -473.843297 -473.842353 -473.884938  28.116 -1467.493802 -1474.836285 -1482.540213 -1371.875864
31680    gdb_31681              c1c(c[nH]c1CO)C=O       4.82220    0.863940    0.743890   5.9566   76.86 -0.2180 -0.0271  0.1908  1447.3308  0.124630 -437.927660 -437.919025 -437.918081 -437.962196  30.731 -1651.665184 -1660.467253 -1669.357173 -1543.574249
31681    gdb_31682                 c1c(coc1CO)C=O       4.98985    0.865770    0.746650   2.5357   71.22 -0.2399 -0.0518  0.1881  1425.3607  0.112154 -457.794942 -457.786624 -457.785680 -457.828683  29.433 -1580.654383 -1588.766819 -1597.063743 -1478.802142
31682    gdb_31683            c1c(nc([nH]1)CO)C=O       5.26402    0.901470    0.774820   6.7299   72.19 -0.2367 -0.0315  0.2052  1380.3718  0.113126 -453.989661 -453.981264 -453.980320 -454.023656  29.528 -1541.967198 -1550.029434 -1558.326358 -1439.914154
31683    gdb_31684               c1c(nc(o1)CO)C=O       3.27592    1.098910    0.827420   4.4921   67.11 -0.2637 -0.0626  0.2011  1289.0000  0.100253 -473.855315 -473.847037 -473.846093 -473.889380  28.435 -1469.934812 -1477.183169 -1484.887097 -1374.663259
31684    gdb_31685                 CCc1ccn(c1)C=O       5.41693    0.843420    0.772260   2.6954   83.75 -0.2254 -0.0337  0.1916  1484.6107  0.148188 -402.014220 -402.005605 -402.004661 -402.048104  31.562 -1842.315596 -1852.907948 -1862.983860 -1720.700587
31685    gdb_31686                 CCc1cn(cn1)C=O       4.81700    0.916580    0.777430   3.0103   78.04 -0.2403 -0.0488  0.1915  1431.2509  0.136550 -418.071706 -418.063238 -418.062294 -418.105451  30.458 -1729.784407 -1739.579822 -1749.062738 -1614.459548
31686    gdb_31687                 CNc1ccn(c1)C=O       6.39428    0.851170    0.759450   3.7921   82.63 -0.1903 -0.0275  0.1628  1454.8900  0.136857 -418.052379 -418.043787 -418.042843 -418.085970  31.429 -1717.656540 -1727.374145 -1736.857061 -1602.235045
31687    gdb_31688                 CNc1cn(cn1)C=O       5.22204    0.925510    0.791870   3.5737   77.31 -0.1998 -0.0423  0.1575  1384.3945  0.125297 -434.115944 -434.107515 -434.106571 -434.149275  30.316 -1608.939979 -1617.870687 -1626.760607 -1499.732705
31688    gdb_31689                 COc1ccn(c1)C=O       6.57192    0.868700    0.771050   2.7882   77.38 -0.2082 -0.0343  0.1739  1412.0821  0.124362 -437.925985 -437.917680 -437.916735 -437.959327  30.096 -1650.614106 -1659.623253 -1668.512546 -1541.773925
31689    gdb_31690                 COc1cn(cn1)C=O       6.89512    0.889190    0.791550   1.8107   72.48 -0.2173 -0.0514  0.1659  1367.6529  0.112878 -453.988565 -453.980338 -453.979394 -454.021983  28.928 -1541.279448 -1549.448360 -1557.745284 -1438.864332
31690    gdb_31691                 c1cn(cc1CO)C=O       4.59404    0.912930    0.770390   1.7297   75.65 -0.2304 -0.0386  0.1918  1398.9373  0.124896 -437.934339 -437.926071 -437.925127 -437.967753  30.131 -1655.856316 -1664.888681 -1673.778601 -1547.061316
31691    gdb_31692                 c1c(ncn1C=O)CO       4.96484    0.922600    0.781810   2.9795   70.97 -0.2393 -0.0488  0.1905  1366.8604  0.112966 -453.990907 -453.982581 -453.981637 -454.024606  29.232 -1542.749074 -1550.855863 -1559.152787 -1440.510288
31692    gdb_31693               CCc1cc([nH]c1)CC       3.67297    0.852300    0.773750   1.7843   91.48 -0.1905  0.0497  0.2401  1611.6038  0.194739 -367.266606 -367.256708 -367.255764 -367.302227  36.462 -2136.680695 -2150.022792 -2162.470688 -1989.669769
31693    gdb_31694                  CCc1cc(oc1)CC       4.55151    0.825310    0.754890   0.5789   87.27 -0.2074  0.0267  0.2340  1613.8923  0.182303 -387.137867 -387.128249 -387.127305 -387.173224  34.993 -2068.166753 -2080.795999 -2092.650899 -1927.727728
31694    gdb_31695               CCc1cc(c[nH]1)CO       4.77811    0.789180    0.740060   2.9839   83.93 -0.1966  0.0416  0.2382  1597.8629  0.171577 -403.187658 -403.178100 -403.177156 -403.222948  34.942 -1950.806882 -1962.584598 -1973.846502 -1816.703188
31695    gdb_31696                  CCc1cc(co1)CO       5.50880    0.791780    0.731110   1.7491   79.61 -0.2133  0.0201  0.2334  1580.5868  0.159096 -423.057737 -423.048480 -423.047536 -423.092569  33.524 -1881.551224 -1892.629267 -1903.298175 -1753.897695
31696    gdb_31697               CCc1cc(c[nH]1)NC       5.20719    0.805420    0.740810   1.3387   88.77 -0.1662  0.0547  0.2209  1618.7410  0.183255 -383.304315 -383.294445 -383.293501 -383.339609  36.369 -2011.739261 -2024.209747 -2036.064647 -1870.900513
31697    gdb_31698                  CCc1cc(co1)NC       5.46504    0.816450    0.750600   1.4274   84.46 -0.1835  0.0337  0.2172  1585.5909  0.171037 -403.176275 -403.166802 -403.165858 -403.211007  34.740 -1943.663947 -1955.495002 -1966.756906 -1809.210103
31698    gdb_31699               CCc1cc(c[nH]1)OC       5.18025    0.822190    0.757010   2.3350   84.41 -0.1826  0.0497  0.2323  1571.5668  0.170820 -403.179275 -403.169654 -403.168710 -403.214409  35.105 -1945.546474 -1957.284657 -1968.546561 -1811.344889
31699    gdb_31700                  CCc1cc(co1)OC       5.46763    0.833160    0.766300   0.5351   80.17 -0.2004  0.0279  0.2283  1539.0405  0.158642 -423.050216 -423.041013 -423.040069 -423.084758  33.417 -1876.831728 -1887.943658 -1898.612566 -1748.996222
31700    gdb_31701               CCc1cc([nH]c1)CO       4.86087    0.811440    0.735110   2.1083   84.67 -0.1923  0.0409  0.2332  1587.7444  0.171432 -403.186919 -403.177358 -403.176413 -403.222115  34.926 -1950.343153 -1962.118987 -1973.380263 -1816.180473
31701    gdb_31702               CCc1c[nH]c(n1)CO       4.47416    0.874850    0.778670   3.0001   79.53 -0.2058  0.0378  0.2437  1502.1360  0.159962 -419.252154 -419.242745 -419.241801 -419.287269  33.776 -1842.674531 -1853.656566 -1864.325474 -1714.838397
31702    gdb_31703               CCc1cc([nH]c1)NC       3.70983    0.878620    0.787140   1.3996   87.90 -0.1809  0.0545  0.2355  1557.9712  0.183403 -383.303609 -383.293741 -383.292797 -383.339444  35.929 -2011.296239 -2023.767981 -2035.622881 -1870.796974
31703    gdb_31704               CCc1cc([nH]c1)OC       3.38754    0.959660    0.788750   1.1852   83.49 -0.1776  0.0635  0.2412  1498.4172  0.170933 -403.180949 -403.171357 -403.170413 -403.215809  35.091 -1946.596924 -1958.353305 -1969.615209 -1812.223402
31704    gdb_31705               CCc1c[nH]c(n1)OC       3.13215    1.071410    0.842170   1.9525   79.09 -0.1949  0.0548  0.2497  1404.1049  0.159769 -419.252210 -419.242847 -419.241903 -419.286880  33.705 -1842.709671 -1853.720572 -1864.389480 -1714.594296
31705    gdb_31706                  CCc1coc(n1)CN       4.43386    0.885950    0.751480   1.7556   77.89 -0.2308  0.0122  0.2430  1532.7463  0.160180 -419.244735 -419.235384 -419.234440 -419.279999  33.305 -1838.019042 -1849.037472 -1859.706380 -1710.276407
31706    gdb_31707                  CCc1cc(oc1)CO       3.43809    0.910700    0.765790   1.4856   79.49 -0.2147  0.0175  0.2322  1518.4554  0.158979 -423.056043 -423.046742 -423.045798 -423.091199  33.555 -1880.488223 -1891.538657 -1902.207565 -1753.038008
31707    gdb_31708                  CCc1coc(n1)CO       4.42027    0.903100    0.760460   2.7765   74.60 -0.2381  0.0039  0.2420  1489.2190  0.147234 -439.122831 -439.113611 -439.112667 -439.157872  32.524 -1773.794123 -1784.006204 -1794.082116 -1652.649118
31708    gdb_31709                  CCc1cc(oc1)NC       4.61838    0.847890    0.772790   1.4314   84.78 -0.1754  0.0439  0.2193  1557.2190  0.170874 -403.177017 -403.167366 -403.166422 -403.212367  34.864 -1944.129559 -1955.848917 -1967.110821 -1810.063516
31709    gdb_31710                  CCc1coc(n1)NC       6.02558    0.843870    0.753970   1.5522   79.88 -0.1938  0.0398  0.2337  1544.5728  0.159593 -419.248514 -419.239083 -419.238139 -419.283471  33.660 -1840.390398 -1851.358628 -1862.027536 -1712.455118
31710    gdb_31711                  CCc1cc(oc1)OC       5.01462    0.858230    0.774000   0.8075   80.17 -0.1900  0.0403  0.2303  1523.2589  0.158332 -423.051164 -423.041727 -423.040783 -423.086695  33.635 -1877.426607 -1888.391699 -1899.060607 -1750.211707
31711    gdb_31712                  CCc1coc(n1)OC       6.16333    0.862770    0.767670   2.4588   75.16 -0.2141  0.0314  0.2455  1498.4180  0.147087 -439.118524 -439.109378 -439.108433 -439.153320  32.293 -1771.091442 -1781.349959 -1791.425243 -1649.792697
31712    gdb_31713               CCc1c[nH]c(n1)CC       3.59051    0.916640    0.805840   3.1598   87.02 -0.2064  0.0389  0.2453  1536.3654  0.183390 -383.331787 -383.322079 -383.321135 -383.367993  35.150 -2028.978188 -2041.550331 -2053.405231 -1888.711729
31713    gdb_31714                  CCc1coc(n1)CC       5.23003    0.829420    0.762950   0.9853   82.38 -0.2263  0.0147  0.2410  1580.6021  0.170850 -403.203341 -403.193905 -403.192961 -403.238755  33.836 -1960.648105 -1972.502378 -1983.764282 -1826.622223
31714    gdb_31715               CCc1[nH]cc(n1)CO       4.81726    0.837090    0.764160   1.8289   79.46 -0.2051  0.0403  0.2453  1531.2762  0.159712 -419.250498 -419.240917 -419.239973 -419.286446  33.965 -1841.635376 -1852.509479 -1863.178387 -1714.321958
31715    gdb_31716                  CCc1nc(co1)CO       5.40712    0.831060    0.763930   0.4419   75.30 -0.2258  0.0142  0.2400  1514.7526  0.147219 -439.121948 -439.112630 -439.111686 -439.157348  32.633 -1773.240033 -1783.390618 -1793.466530 -1652.320303
31716    gdb_31717               CCc1[nH]cc(n1)NC       4.42954    0.895270    0.774870   2.4789   84.56 -0.1733  0.0447  0.2180  1531.1810  0.172074 -399.373298 -399.363688 -399.362744 -399.408626  34.957 -1906.422543 -1918.167001 -1929.428905 -1771.982505
31717    gdb_31718                  CCc1nc(co1)NC       5.47445    0.849620    0.778200   1.0039   80.17 -0.1909  0.0193  0.2102  1527.0486  0.159618 -419.245500 -419.236136 -419.235192 -419.280502  33.604 -1838.499086 -1849.509359 -1860.178267 -1710.592044
31718    gdb_31719               CCc1[nH]cc(n1)OC       3.03832    1.095540    0.841580   2.5419   80.00 -0.1871  0.0369  0.2240  1397.9414  0.159635 -419.248177 -419.238750 -419.237806 -419.283683  33.639 -1840.178928 -1851.149667 -1861.818575 -1712.588150
31719    gdb_31720                  CCc1nc(co1)OC       4.01816    0.968040    0.827710   0.8386   75.92 -0.2062  0.0096  0.2158  1421.4664  0.147153 -439.118239 -439.109044 -439.108099 -439.153541  32.292 -1770.912602 -1781.140371 -1791.215655 -1649.931377
31720    gdb_31721               CNc1cc(c[nH]1)CO       5.43900    0.797860    0.733540   2.8430   80.54 -0.1858  0.0469  0.2327  1561.5204  0.160288 -419.224691 -419.215193 -419.214249 -419.259904  34.412 -1825.441251 -1836.367438 -1847.036346 -1697.666614
31721    gdb_31722                  CNc1cc(co1)CO       5.84480    0.814580    0.735250   3.0279   77.24 -0.1808  0.0373  0.2181  1530.9341  0.147646 -439.097144 -439.087851 -439.086907 -439.131893  33.433 -1757.675299 -1767.841573 -1777.917485 -1636.347062
31722    gdb_31723               CNc1cc([nH]c1)NC       5.39462    0.822940    0.752520   0.8048   85.28 -0.1614  0.0595  0.2209  1568.0988  0.172059 -399.341236 -399.331452 -399.330508 -399.376418  35.791 -1886.303349 -1897.938621 -1909.200525 -1751.771695
31723    gdb_31724                  CNc1cc(oc1)NC       6.00334    0.836370    0.749760   1.9657   81.84 -0.1646  0.0549  0.2194  1540.4866  0.159576 -419.215824 -419.206289 -419.205345 -419.250485  34.696 -1819.877129 -1830.780098 -1841.449006 -1691.756106
31724    gdb_31725               CNc1cc(c[nH]1)OC       5.37220    0.840500    0.768950   1.6716   80.93 -0.1756  0.0542  0.2298  1521.4091  0.159654 -419.216369 -419.206853 -419.205909 -419.251288  34.503 -1820.219121 -1831.134013 -1841.802921 -1692.259996
31725    gdb_31726                  CNc1cc(co1)OC       6.15644    0.852350    0.762080   1.0215   77.64 -0.1736  0.0495  0.2231  1496.5221  0.147169 -439.090058 -439.080781 -439.079837 -439.124551  33.385 -1753.228771 -1763.405084 -1773.480996 -1631.739891
31726    gdb_31727               CNc1cc([nH]c1)CO       5.73737    0.800500    0.727160   0.9579   81.48 -0.1724  0.0389  0.2114  1563.5549  0.160338 -419.226738 -419.217348 -419.216404 -419.261291  34.641 -1826.725762 -1837.719720 -1848.388628 -1698.536969
31727    gdb_31728               CNc1c[nH]c(n1)CO       5.95005    0.832100    0.748850   1.7306   77.00 -0.1777  0.0309  0.2086  1507.3122  0.148960 -435.294542 -435.285369 -435.284425 -435.328870  33.373 -1720.669211 -1730.910158 -1740.986070 -1598.716602
31728    gdb_31729               CNc1cc([nH]c1)OC       4.83899    0.885890    0.757330   0.9910   80.56 -0.1603  0.0740  0.2344  1508.6210  0.159441 -419.218733 -419.209125 -419.208181 -419.253161  35.029 -1821.702553 -1832.559713 -1843.228621 -1693.435320
31729    gdb_31730               CNc1c[nH]c(n1)OC       4.52275    0.955690    0.799560   1.3553   76.36 -0.1676  0.0654  0.2330  1429.6600  0.148302 -435.293242 -435.283854 -435.282910 -435.327576  33.634 -1719.853449 -1729.959482 -1740.035394 -1597.904605
31730    gdb_31731                  CNc1coc(n1)CN       5.12230    0.854820    0.790020   2.4278   76.47 -0.1948  0.0111  0.2059  1484.6661  0.149069 -435.286137 -435.276912 -435.275968 -435.321101  33.012 -1715.394998 -1725.603314 -1735.679226 -1593.841485
31731    gdb_31732                  CNc1cc(oc1)CO       4.77592    0.853250    0.740700   2.4341   76.82 -0.1897  0.0236  0.2132  1518.8261  0.147659 -439.094676 -439.085494 -439.084550 -439.129133  33.361 -1756.126607 -1766.362534 -1776.438446 -1634.615137
31732    gdb_31733                  CNc1coc(n1)CO       4.42467    0.935250    0.781730   3.0719   72.28 -0.2020  0.0091  0.2112  1431.5225  0.135918 -455.164960 -455.155762 -455.154817 -455.199753  32.372 -1651.626278 -1660.962985 -1670.445273 -1536.703025
31733    gdb_31734                  CNc1cc(oc1)OC       6.23842    0.852870    0.758780   0.8485   77.13 -0.1763  0.0519  0.2282  1498.2797  0.147001 -439.090383 -439.081036 -439.080092 -439.125322  33.477 -1753.432711 -1763.565099 -1773.641011 -1632.223700
31734    gdb_31735                  CNc1coc(n1)OC       6.38363    0.885010    0.787150   2.0003   72.72 -0.1869  0.0404  0.2273  1442.6146  0.135870 -455.161377 -455.152301 -455.151357 -455.195549  32.128 -1649.377914 -1658.791176 -1668.274092 -1534.064977
31735    gdb_31736               CNc1[nH]cc(n1)CO       5.99370    0.827390    0.742890   4.3509   76.55 -0.1855  0.0517  0.2372  1513.5201  0.148816 -435.293956 -435.284638 -435.283694 -435.328570  33.551 -1720.301491 -1730.451449 -1740.527361 -1598.528349
31736    gdb_31737                  CNc1nc(co1)CO       6.24205    0.845120    0.754830   1.0518   72.72 -0.1936  0.0396  0.2332  1479.2841  0.136005 -455.166962 -455.157665 -455.156721 -455.201799  32.449 -1652.882551 -1662.157134 -1671.640050 -1537.986908
31737    gdb_31738               CNc1c[nH]c(n1)NC       5.88158    0.854500    0.764750   2.8808   81.42 -0.1590  0.0654  0.2244  1518.0780  0.160575 -415.415136 -415.405457 -415.404513 -415.449823  34.944 -1784.072093 -1794.884073 -1805.552981 -1655.607195
31738    gdb_31739                  CNc1coc(n1)NC       6.17944    0.866080    0.773860   1.5022   77.39 -0.1741  0.0482  0.2223  1487.2840  0.148372 -435.290975 -435.281609 -435.280665 -435.325350  33.484 -1718.430886 -1728.550724 -1738.626636 -1596.507770
31739    gdb_31740               CNc1[nH]cc(n1)OC       4.47119    0.964110    0.807010   3.3167   77.11 -0.1672  0.0589  0.2261  1419.7582  0.148082 -435.289633 -435.280127 -435.279183 -435.324549  33.696 -1717.588769 -1727.620756 -1737.696668 -1596.005136
31740    gdb_31741                  CNc1nc(co1)OC       4.79354    0.965010    0.814610   2.2172   73.26 -0.1825  0.0386  0.2212  1395.1087  0.135824 -455.163730 -455.154481 -455.153537 -455.198536  32.243 -1650.854442 -1660.159146 -1669.642062 -1535.939347
31741    gdb_31742               COc1cc(c[nH]1)CO       4.76945    0.858890    0.742660   2.7618   76.06 -0.1838  0.0542  0.2380  1498.2059  0.147788 -439.101967 -439.092737 -439.091793 -439.136389  33.553 -1760.701775 -1770.907582 -1780.983494 -1639.168342
31742    gdb_31743                  COc1cc(co1)CO       6.13917    0.829310    0.742070   1.8855   72.51 -0.1959  0.0334  0.2294  1490.2413  0.135075 -458.971141 -458.962042 -458.961098 -459.006227  32.188 -1690.878221 -1700.277679 -1709.760595 -1576.499018
31743    gdb_31744               COc1cc([nH]c1)OC       6.22102    0.850590    0.755500   3.5778   76.90 -0.1735  0.0682  0.2416  1494.2711  0.146441 -439.088793 -439.079137 -439.078192 -439.124616  34.020 -1752.434972 -1762.373459 -1772.448744 -1631.780679
31744    gdb_31745                  COc1cc(oc1)OC       6.34665    0.870100    0.772700   1.6837   72.92 -0.1883  0.0457  0.2339  1453.5539  0.134638 -458.964128 -458.955068 -458.954124 -458.998861  32.107 -1686.477501 -1695.901431 -1705.384347 -1571.876787
31745    gdb_31746               COc1cc([nH]c1)CO       5.95656    0.822290    0.738580   2.2587   77.45 -0.1834  0.0407  0.2240  1516.5051  0.147630 -439.099471 -439.090277 -439.089333 -439.133772  33.498 -1759.135513 -1769.363909 -1779.439821 -1637.526151
31746    gdb_31747               COc1c[nH]c(n1)CO       4.67855    0.936160    0.790430   2.9376   72.68 -0.1864  0.0347  0.2211  1406.3567  0.136178 -455.168357 -455.159198 -455.158254 -455.203078  32.282 -1653.757926 -1663.119106 -1672.602022 -1538.789492
31747    gdb_31748                  COc1coc(n1)CN       4.28324    0.958370    0.818940   1.4527   72.17 -0.2088  0.0061  0.2148  1397.2768  0.136373 -455.156095 -455.147013 -455.146068 -455.191070  31.756 -1646.063411 -1655.472908 -1664.955197 -1531.254364
31748    gdb_31749                  COc1cc(oc1)CO       4.86951    0.870150    0.752340   2.1541   72.58 -0.2075  0.0182  0.2257  1476.4021  0.135310 -458.968397 -458.959516 -458.958572 -459.002594  31.982 -1689.156337 -1698.692591 -1708.175507 -1574.219278
31749    gdb_31750                  COc1coc(n1)CO       3.01215    1.166060    0.849820   1.3873   68.11 -0.2180 -0.0009  0.2171  1301.2785  0.123374 -475.037019 -475.027928 -475.026984 -475.072439  31.073 -1583.613088 -1592.128385 -1601.018305 -1475.820847
31750    gdb_31751               COc1[nH]cc(n1)CO       4.65751    0.922670    0.777610   0.6638   71.61 -0.1936  0.0580  0.2516  1423.7587  0.136028 -455.170732 -455.161444 -455.160500 -455.205649  32.529 -1655.248260 -1664.528491 -1674.011407 -1540.402818
31751    gdb_31752                  COc1nc(co1)CO       6.39079    0.864690    0.769000   1.2891   68.06 -0.2138  0.0311  0.2449  1432.8421  0.123501 -475.037056 -475.028045 -475.027101 -475.071709  31.081 -1583.636306 -1592.201804 -1601.091724 -1475.362765
31752    gdb_31753               COc1c[nH]c(n1)OC       3.08737    1.190540    0.868610   1.7411   71.99 -0.1784  0.0563  0.2346  1299.8877  0.135819 -455.167301 -455.158073 -455.157128 -455.202010  32.340 -1653.095277 -1662.413158 -1671.895447 -1538.119313
31753    gdb_31754                  COc1coc(n1)OC       4.95292    0.985200    0.830370   1.6577   68.73 -0.1986  0.0300  0.2285  1352.6350  0.123447 -475.033870 -475.024968 -475.024024 -475.068329  30.789 -1581.637062 -1590.270958 -1599.160878 -1473.241785
31754    gdb_31755                c1c(nc(o1)CN)CO       4.56619    0.887280    0.752700   1.9079   70.81 -0.2303  0.0117  0.2420  1467.0186  0.136538 -455.163254 -455.154017 -455.153073 -455.198590  32.101 -1650.555748 -1659.867982 -1669.350898 -1535.973232
31755    gdb_31756               c1c(c[nH]c1CO)CO       5.30724    0.783530    0.722760   1.6840   76.68 -0.2049  0.0281  0.2329  1546.3384  0.148544 -439.109895 -439.100759 -439.099815 -439.144655  33.284 -1765.676667 -1775.941459 -1786.017371 -1644.355332
31756    gdb_31757                  c1c(coc1CO)CO       4.85968    0.824170    0.719390   0.1340   71.90 -0.2203  0.0119  0.2322  1514.9877  0.135712 -458.975834 -458.966875 -458.965931 -459.010427  32.118 -1693.823121 -1703.310430 -1712.793346 -1579.134556
31757    gdb_31758             c1c(nc([nH]1)CO)CO       6.06455    0.820890    0.732500   1.8710   72.02 -0.2045  0.0387  0.2432  1493.0278  0.136251 -455.170806 -455.161492 -455.160548 -455.206148  32.586 -1655.294696 -1664.558611 -1674.041527 -1540.715945
31758    gdb_31759                c1c(nc(o1)CO)CO       4.47593    0.899140    0.760330   1.9439   67.25 -0.2437 -0.0033  0.2404  1427.4510  0.123910 -475.041810 -475.032851 -475.031907 -475.076713  31.142 -1586.619483 -1595.217612 -1604.107532 -1478.502820
31759    gdb_31760                CCc1cc2n(c1)CC2       4.99338    0.975070    0.878380   1.9505   89.42 -0.1923  0.0554  0.2477  1391.9914  0.172432 -366.022389 -366.013783 -366.012839 -366.056620  31.972 -1983.774950 -1996.150682 -2007.412586 -1849.262748
31760    gdb_31761                CCc1cn2c(n1)CC2       5.02240    1.019280    0.907930   3.4376   84.74 -0.2073  0.0460  0.2533  1338.9987  0.161083 -382.084059 -382.075639 -382.074695 -382.118366  30.769 -1873.869258 -1885.472527 -1896.141435 -1745.782121
31761    gdb_31762                CNc1cc2n(c1)CC2       5.20094    1.028050    0.880770   1.4587   86.53 -0.1675  0.0506  0.2181  1337.4032  0.161318 -382.060122 -382.051796 -382.050851 -382.093119  31.602 -1858.848575 -1870.510830 -1881.179111 -1729.939402
31762    gdb_31763                CNc1cn2c(n1)CC2       5.51148    1.049020    0.902280   2.2411   82.13 -0.1745  0.0381  0.2127  1298.5081  0.149883 -398.125545 -398.117344 -398.116400 -398.158527  30.497 -1751.297925 -1762.149438 -1772.225351 -1628.756713
31763    gdb_31764                COc1cc2n(c1)CC2       5.32892    1.049290    0.896330   2.1917   81.87 -0.1849  0.0462  0.2312  1296.7943  0.148932 -401.935095 -401.927028 -401.926084 -401.967936  30.289 -1792.663946 -1803.600173 -1813.676085 -1670.394445
31764    gdb_31765                COc1cn2c(n1)CC2       5.34327    1.096150    0.929280   2.6858   77.67 -0.1885  0.0340  0.2226  1246.3624  0.137451 -418.000312 -417.992281 -417.991337 -418.033477  29.183 -1684.984029 -1695.053666 -1704.536582 -1569.295215
31765    gdb_31766                c1c(cn2c1CC2)CO       5.14559    0.990380    0.859650   3.2892   81.67 -0.1985  0.0460  0.2445  1334.7768  0.149342 -401.943564 -401.935353 -401.934409 -401.977056  30.483 -1797.978320 -1808.824185 -1818.900097 -1676.117327
31766    gdb_31767                c1c(nc2n1CC2)CO       5.37988    1.014760    0.878940   4.1794   76.78 -0.2132  0.0377  0.2509  1294.7093  0.137898 -418.004037 -417.996022 -417.995078 -418.037363  29.321 -1687.321500 -1697.401177 -1706.884093 -1571.733715
31767    gdb_31768                  CCc1ccc(n1C)C       2.86092    1.254400    0.946380   1.9521   91.52 -0.1832  0.0479  0.2312  1331.5281  0.193967 -367.263417 -367.253361 -367.252417 -367.298527  36.726 -2134.679569 -2147.922519 -2160.370415 -1987.347986
31768    gdb_31769                  CCc1ccc(n1C)N       2.90498    1.248450    0.949240   1.4504   87.79 -0.1772  0.0521  0.2293  1304.5305  0.183205 -383.309020 -383.299097 -383.298152 -383.343825  36.420 -2014.691691 -2027.128919 -2038.983191 -1873.546091
31769    gdb_31770                  CCc1ccc(n1C)O       2.89815    1.272390    0.954830   1.0339   83.32 -0.1719  0.0586  0.2305  1272.7386  0.170494 -403.187750 -403.177956 -403.177012 -403.222464  35.765 -1950.864613 -1962.494237 -1973.756141 -1816.399474
31770    gdb_31771                  CCc1cnc(n1C)O       2.98714    1.272870    0.964390   2.4922   78.45 -0.1927  0.0488  0.2415  1247.8490  0.159836 -419.258538 -419.249137 -419.248193 -419.293207  33.953 -1846.680548 -1857.667603 -1868.336511 -1718.564546
31771    gdb_31772                  CCc1ncc(n1C)O       2.94622    1.290450    0.971930   2.8719   78.74 -0.1899  0.0457  0.2356  1241.9068  0.159204 -419.249591 -419.239920 -419.238976 -419.284655  34.445 -1841.066225 -1851.883853 -1862.552761 -1713.198089
31772    gdb_31773                  Cc1ccc(n1C)CO       2.90194    1.279720    0.951050   1.2372   84.61 -0.1945  0.0311  0.2255  1269.6993  0.171271 -403.187871 -403.178385 -403.177441 -403.221945  35.076 -1950.940541 -1962.763438 -1974.025342 -1816.073797
31773    gdb_31774                  Cc1cnc(n1C)CO       2.95510    1.298500    0.964590   2.9494   79.66 -0.2102  0.0202  0.2305  1240.9284  0.159957 -419.249827 -419.240455 -419.239511 -419.284000  33.859 -1841.214317 -1852.219570 -1862.888478 -1712.787071
31774    gdb_31775                  Cc1ncc(n1C)CO       2.98325    1.282790    0.961570   2.2477   79.64 -0.2135  0.0210  0.2345  1242.8035  0.159943 -419.250649 -419.241287 -419.240343 -419.284792  33.841 -1841.730130 -1852.741658 -1863.410566 -1713.284058
31775    gdb_31776                  Cn1c(cnc1O)CO       3.33493    1.204920    0.895060   3.8024   71.10 -0.1922  0.0529  0.2451  1244.7596  0.135830 -455.174842 -455.165369 -455.164425 -455.210515  32.863 -1657.827322 -1666.991464 -1676.474380 -1543.456277
31776    gdb_31777                  Cn1c(ccc1N)CO       2.93526    1.291170    0.957050   2.0531   81.20 -0.1808  0.0384  0.2192  1235.6926  0.160413 -419.234045 -419.224714 -419.223770 -419.267837  34.815 -1831.310970 -1842.341951 -1853.010859 -1702.644643
31777    gdb_31778                  Cn1c(cnc1CO)N       2.98035    1.311610    0.970100   3.2909   76.16 -0.1938  0.0268  0.2206  1207.3083  0.148692 -435.293993 -435.284468 -435.283524 -435.329179  33.755 -1720.324709 -1730.344772 -1740.420684 -1598.910502
31778    gdb_31779                  Cn1c(ccc1O)CO       2.94192    1.299430    0.961090   1.7667   76.67 -0.1832  0.0404  0.2236  1210.1357  0.147681 -439.112656 -439.103399 -439.102454 -439.146495  34.110 -1767.409219 -1777.598083 -1787.673367 -1645.509948
31779    gdb_31780                  Cn1c(cnc1CO)O       2.98914    1.320720    0.975610   2.6031   71.98 -0.1990  0.0270  0.2260  1180.7805  0.136480 -455.172638 -455.163578 -455.162633 -455.206429  32.782 -1656.444292 -1665.867595 -1675.349884 -1540.892275
31780    gdb_31781                  Cc1ccc(n1C)NC       2.96222    1.270300    0.960240   1.3278   88.14 -0.1798  0.0524  0.2323  1296.3766  0.182798 -383.302717 -383.292789 -383.291845 -383.337646  36.113 -2010.736501 -2023.170592 -2035.025492 -1869.668713
31781    gdb_31782                  CNc1ccc(n1C)N       3.01013    1.270220    0.960360   1.0208   84.46 -0.1689  0.0594  0.2283  1268.8934  0.171805 -399.347228 -399.337320 -399.336376 -399.382302  35.941 -1890.063383 -1901.620844 -1912.882748 -1755.463958
31782    gdb_31783                  CNc1ccc(n1C)O       3.01331    1.282510    0.964840   0.1203   80.03 -0.1696  0.0621  0.2317  1241.2290  0.159216 -419.226342 -419.216617 -419.215672 -419.261152  35.204 -1826.477269 -1837.261011 -1847.929291 -1698.449745
31783    gdb_31784                  CNc1cnc(n1C)O       3.08982    1.292180    0.977090   2.1585   75.17 -0.1887  0.0523  0.2410  1213.1196  0.148581 -435.296487 -435.287162 -435.286218 -435.331000  33.400 -1721.889716 -1732.035282 -1742.111194 -1600.053196
31784    gdb_31785                  CNc1ncc(n1C)O       3.02762    1.333700    0.992230   2.0784   75.44 -0.1813  0.0532  0.2345  1196.9686  0.148369 -435.290773 -435.281340 -435.280396 -435.325068  33.716 -1718.304130 -1728.381924 -1738.457836 -1596.330813
31785    gdb_31786                  Cc1ccc(n1C)OC       3.26888    1.246950    0.918270   1.2558   84.52 -0.1706  0.0622  0.2329  1301.8946  0.170203 -403.179787 -403.169902 -403.168958 -403.214800  35.283 -1945.867758 -1957.440279 -1968.702183 -1811.590245
31786    gdb_31787                  Cn1c(ccc1OC)N       3.29588    1.256030    0.924070   0.4057   80.44 -0.1679  0.0648  0.2327  1268.2076  0.159357 -419.224688 -419.214926 -419.213982 -419.259511  34.993 -1825.439369 -1836.199893 -1846.868801 -1697.420003
31787    gdb_31788                  Cn1c(ccc1OC)O       3.30992    1.265600    0.926300   0.2091   75.92 -0.1606  0.0722  0.2328  1241.3281  0.146531 -439.102289 -439.092537 -439.091593 -439.137368  34.446 -1760.903833 -1770.782080 -1780.857992 -1639.782673
31788    gdb_31789                  Cc1ncc(n1C)OC       3.31054    1.261770    0.929620   3.1615   79.88 -0.1887  0.0483  0.2370  1273.5030  0.158826 -419.241808 -419.232015 -419.231071 -419.277392  34.030 -1836.182323 -1846.923394 -1857.592302 -1708.640491
31789    gdb_31790                  Cn1c(cnc1O)OC       3.14864    1.315730    0.987120   2.5525   71.27 -0.1923  0.0543  0.2467  1182.9914  0.135670 -455.169463 -455.160123 -455.159178 -455.204674  32.503 -1654.451951 -1663.699551 -1673.181840 -1539.790997
31790    gdb_31791                  Cc1cnc(n1C)OC       3.34084    1.270090    0.936450   2.4850   79.75 -0.1893  0.0535  0.2427  1268.7180  0.159146 -419.249347 -419.239617 -419.238672 -419.284320  33.920 -1840.913113 -1851.693718 -1862.361998 -1712.987873
31791    gdb_31792                  Cn1c(cnc1OC)N       3.36843    1.279730    0.942330   1.9997   75.76 -0.1848  0.0569  0.2417  1235.0645  0.148325 -435.293691 -435.284101 -435.283157 -435.328406  33.615 -1720.135201 -1730.114477 -1740.190389 -1598.425438
31792    gdb_31793                  Cn1c(cnc1OC)O       3.38656    1.288840    0.944670   1.6396   71.53 -0.1793  0.0632  0.2425  1208.4609  0.135520 -455.170543 -455.160973 -455.160029 -455.206007  32.959 -1655.129661 -1664.232934 -1673.715850 -1540.627466
31793    gdb_31794                  Cc1ccc(cc1)CO       4.65165    0.947350    0.800360   1.3166   87.45 -0.2255  0.0064  0.2319  1436.2672  0.159860 -385.958985 -385.949932 -385.948987 -385.994282  32.893 -1956.259307 -1967.465991 -1978.134271 -1829.153594
31794    gdb_31795                  Cc1ccc(nc1)CO       4.83372    0.974690    0.819380   0.7144   83.01 -0.2378 -0.0172  0.2207  1391.2541  0.148296 -402.010931 -402.002040 -402.001095 -402.045561  31.912 -1840.251719 -1850.670878 -1860.746163 -1719.104831
31795    gdb_31796                  Cc1cnc(cn1)CO       4.85231    1.005940    0.841910   1.3425   79.25 -0.2376 -0.0418  0.1958  1345.5989  0.136294 -418.057359 -418.048584 -418.047639 -418.091955  31.056 -1720.781535 -1730.384305 -1739.866594 -1605.990686
31796    gdb_31797                  Cc1cnc(nc1)CO       4.73462    0.994310    0.876430   1.7472   78.56 -0.2425 -0.0346  0.2079  1334.6922  0.136311 -418.057925 -418.048957 -418.048013 -418.093892  31.000 -1721.136705 -1730.618366 -1740.101282 -1607.206171
31797    gdb_31798                  Cc1ccc(cn1)CO       4.78046    0.956240    0.822540   0.9818   82.87 -0.2461 -0.0236  0.2225  1393.7703  0.148656 -402.011206 -402.002472 -402.001528 -402.045792  31.639 -1840.424284 -1850.941962 -1861.017874 -1719.249786
31798    gdb_31799                  Cc1ncc(cn1)CO       4.87620    0.993670    0.843220   3.0625   78.43 -0.2389 -0.0321  0.2068  1347.6046  0.136448 -418.061406 -418.052588 -418.051644 -418.096826  30.914 -1723.321064 -1732.896851 -1742.379767 -1609.047283
31799    gdb_31800                  Cc1cnc(cn1)CO       4.85231    1.005940    0.841910   1.3425   79.25 -0.2376 -0.0418  0.1958  1345.6000  0.136294 -418.057359 -418.048584 -418.047639 -418.091955  31.056 -1720.781535 -1730.384305 -1739.866594 -1605.990686
31800    gdb_31801                  CCc1ccc(cc1)C       4.34999    0.935650    0.831640   0.0780   94.87 -0.2266  0.0058  0.2324  1481.1099  0.183415 -350.040171 -350.030899 -350.029955 -350.075970  34.108 -2143.537486 -2156.384478 -2168.239378 -2003.631844
31801    gdb_31802                  CCc1ccc(cc1)N       4.41884    0.941690    0.833930   1.4832   92.56 -0.1935  0.0089  0.2024  1440.9336  0.172924 -366.090331 -366.081542 -366.080598 -366.124090  33.928 -2026.409166 -2038.670064 -2049.931968 -1891.600780
31802    gdb_31803                  CCc1ccc(cc1)O       4.44279    0.942500    0.834560   1.2421   87.11 -0.2114  0.0020  0.2134  1413.1558  0.160536 -385.968786 -385.960281 -385.959337 -386.002371  32.637 -1962.409523 -1973.960081 -1984.628989 -1834.229515
31803    gdb_31804                  CCc1ccc(nc1)C       4.47035    0.956990    0.850820   1.8960   90.56 -0.2400 -0.0174  0.2226  1438.3195  0.171894 -366.090840 -366.081777 -366.080832 -366.125846  33.057 -2026.728568 -2038.817529 -2050.078806 -1892.702686
31804    gdb_31805                  CCc1cnc(cn1)C       4.60670    0.989210    0.871580   0.0868   86.90 -0.2385 -0.0432  0.1953  1392.1260  0.160085 -382.138621 -382.129730 -382.128786 -382.173232  32.148 -1908.107404 -1919.415117 -1930.084025 -1780.211030
31805    gdb_31806                  CCc1cnc(nc1)C       4.57789    0.977600    0.871720   2.0698   85.76 -0.2394 -0.0327  0.2067  1396.4755  0.160005 -382.143492 -382.134459 -382.133515 -382.179172  32.156 -1911.164001 -1922.382607 -1933.051515 -1783.938434
31806    gdb_31807                  CCc1ccc(nc1)N       4.53526    0.966840    0.854990   1.8088   88.44 -0.2049 -0.0096  0.1953  1395.7347  0.161557 -382.147769 -382.139200 -382.138256 -382.181333  32.745 -1913.847857 -1925.357627 -1936.026535 -1785.294480
31807    gdb_31808                  CCc1cnc(cn1)N       4.66240    1.000570    0.877550   1.6137   84.99 -0.2162 -0.0339  0.1823  1348.8734  0.149586 -398.195159 -398.186701 -398.185757 -398.228650  31.913 -1794.981337 -1805.671580 -1815.747492 -1672.759526
31808    gdb_31809                  CCc1cnc(nc1)N       4.61862    0.991470    0.879850   0.7631   83.70 -0.2184 -0.0257  0.1927  1350.7145  0.149981 -398.205919 -398.197448 -398.196504 -398.239511  31.791 -1801.733334 -1812.415419 -1822.491331 -1679.574902
31809    gdb_31810                  CCc1ccc(nc1)O       4.57041    0.968980    0.856690   1.4037   82.87 -0.2256 -0.0191  0.2065  1367.5279  0.149550 -402.030349 -402.022160 -402.021216 -402.063672  31.048 -1852.436688 -1863.296359 -1873.372271 -1730.469647
31810    gdb_31811                  CCc1cnc(cn1)O       4.70530    1.002310    0.878920   1.1606   79.49 -0.2380 -0.0442  0.1938  1321.8019  0.137551 -418.076157 -418.068088 -418.067144 -418.109410  30.190 -1732.577449 -1742.623241 -1752.106157 -1616.943856
31811    gdb_31812                  CCc1cnc(nc1)O       4.67531    0.991310    0.880400   2.7971   77.99 -0.2456 -0.0387  0.2069  1325.6364  0.138058 -418.083287 -418.075248 -418.074303 -418.116648  29.869 -1737.051589 -1747.116205 -1756.598494 -1621.485766
31812    gdb_31813                  CCc1ccc(cn1)C       4.45446    0.972180    0.853870   1.9089   90.73 -0.2403 -0.0186  0.2218  1431.0285  0.171997 -366.091163 -366.082129 -366.081185 -366.125993  33.031 -2026.931254 -2039.038412 -2050.300316 -1892.794930
31813    gdb_31814                  CCc1ncc(cn1)C       4.57774    0.994680    0.885260   2.0304   85.93 -0.2399 -0.0329  0.2070  1383.3165  0.160084 -382.143630 -382.134561 -382.133616 -382.180100  32.122 -1911.250597 -1922.446613 -1933.114893 -1784.520762
31814    gdb_31815                  CCc1cnc(cn1)C       4.60687    0.989200    0.871570   0.0867   86.90 -0.2385 -0.0432  0.1953  1392.1403  0.160085 -382.138621 -382.129730 -382.128786 -382.173229  32.147 -1908.107404 -1919.415117 -1930.084025 -1780.209148
31815    gdb_31816                  CCc1ccc(cn1)N       4.50939    0.979610    0.857530   2.7667   88.60 -0.2056 -0.0125  0.1931  1390.4828  0.161269 -382.140722 -382.132069 -382.131125 -382.174423  32.910 -1909.425801 -1920.882860 -1931.551768 -1780.958393
31816    gdb_31817                  CCc1ncc(cn1)N       4.61412    1.002760    0.890360   3.2040   84.14 -0.2196 -0.0296  0.1900  1342.8691  0.149422 -398.192617 -398.184027 -398.183083 -398.226738  31.994 -1793.386209 -1803.993621 -1814.069533 -1671.559729
31817    gdb_31818                  CCc1cnc(cn1)N       4.66240    1.000570    0.877550   1.6137   84.99 -0.2162 -0.0339  0.1823  1348.8716  0.149586 -398.195159 -398.186701 -398.185757 -398.228650  31.913 -1794.981337 -1805.671580 -1815.747492 -1672.759526
31818    gdb_31819                  CCc1ccc(cn1)O       4.53845    0.980580    0.857700   2.9877   83.30 -0.2244 -0.0198  0.2046  1363.6997  0.148875 -402.017821 -402.009460 -402.008515 -402.051310  31.610 -1844.575256 -1855.326995 -1865.402279 -1722.712380
31819    gdb_31820                  CCc1ncc(cn1)O       4.65069    1.004630    0.889030   2.1903   78.81 -0.2417 -0.0378  0.2040  1316.7495  0.137078 -418.069077 -418.060805 -418.059860 -418.102845  30.633 -1728.134686 -1738.053093 -1747.535381 -1612.824259
31820    gdb_31821                  CCc1cnc(cn1)O       4.70535    1.002280    0.878920   1.1608   79.49 -0.2380 -0.0442  0.1938  1321.8130  0.137551 -418.076157 -418.068088 -418.067144 -418.109411  30.190 -1732.577449 -1742.623241 -1752.106157 -1616.944483
31821    gdb_31822                  Cc1ccc(cc1)NC       4.73976    0.961290    0.809040   1.5077   93.97 -0.1853  0.0116  0.1969  1454.6287  0.172206 -366.083376 -366.074244 -366.073300 -366.117862  34.017 -2022.044841 -2034.090504 -2045.352408 -1887.692654
31822    gdb_31823                  CNc1ccc(cc1)N       4.79161    0.968810    0.812990   0.5162   90.78 -0.1666  0.0119  0.1785  1412.6813  0.161637 -382.130913 -382.122200 -382.121256 -382.163944  33.736 -1903.270565 -1914.689974 -1925.358882 -1774.382726
31823    gdb_31824                  CNc1ccc(cc1)O       4.82426    0.969150    0.813220   1.8700   85.47 -0.1774  0.0063  0.1838  1385.0240  0.149178 -402.009984 -402.001560 -402.000616 -402.042761  32.594 -1839.657468 -1850.369674 -1860.445586 -1717.347806
31824    gdb_31825                  Cc1ccc(cn1)NC       4.75119    0.993570    0.832000   2.9657   89.88 -0.1966 -0.0104  0.1863  1406.5463  0.160552 -382.133241 -382.124244 -382.123300 -382.167759  32.991 -1904.731406 -1915.972602 -1926.641510 -1776.776673
31825    gdb_31826                  Cc1cnc(cn1)NC       4.95359    1.015990    0.853160   1.8910   86.74 -0.2053 -0.0312  0.1741  1364.8445  0.148746 -398.188689 -398.179784 -398.178840 -398.222769  32.101 -1790.921354 -1801.331100 -1811.407012 -1669.069146
31826    gdb_31827                  Cc1ncc(cn1)NC       4.99559    1.007280    0.848830   3.5459   85.40 -0.2093 -0.0266  0.1828  1368.4265  0.148664 -398.185820 -398.176898 -398.175953 -398.220453  32.092 -1789.121030 -1799.520109 -1809.595394 -1667.615835
31827    gdb_31828                  CNc1ccc(nc1)N       4.80953    1.004760    0.838250   1.9867   86.83 -0.1773 -0.0068  0.1705  1362.2748  0.150346 -398.187201 -398.178776 -398.177831 -398.219988  32.481 -1789.987620 -1800.698571 -1810.773856 -1667.324043
31828    gdb_31829                  CNc1cnc(cn1)N       5.01411    1.027170    0.860230   1.6220   83.98 -0.1846 -0.0284  0.1563  1320.9595  0.138312 -414.241129 -414.232730 -414.231786 -414.274038  31.672 -1675.223754 -1685.061840 -1694.544756 -1559.014108
31829    gdb_31830                  CNc1cnc(nc1)N       5.04240    1.023230    0.857910   2.4352   82.36 -0.1873 -0.0237  0.1636  1321.0186  0.138703 -414.244382 -414.236087 -414.235143 -414.277179  31.499 -1677.265041 -1687.168388 -1696.651304 -1560.985113
31830    gdb_31831                  CNc1ccc(nc1)O       4.84408    1.006910    0.839870   2.6913   81.38 -0.1899 -0.0147  0.1752  1333.9998  0.138226 -418.070517 -418.062449 -418.061505 -418.103058  30.976 -1729.038299 -1739.084718 -1748.567634 -1612.957919
31831    gdb_31832                  CNc1cnc(cn1)O       5.04895    1.029240    0.861660   2.2138   78.53 -0.1975 -0.0366  0.1609  1293.4464  0.126137 -434.123151 -434.115098 -434.114154 -434.155831  30.203 -1613.462436 -1622.629087 -1631.519007 -1503.846654
31832    gdb_31833                  CNc1cnc(nc1)O       5.07590    1.023890    0.858710   3.9513   76.78 -0.2036 -0.0344  0.1692  1295.5391  0.126613 -434.123090 -434.115153 -434.114209 -434.155665  29.828 -1613.424158 -1622.663600 -1631.553520 -1503.742487
31833    gdb_31834                  Cc1ccc(nc1)NC       4.92239    0.986260    0.831640   1.7002   90.27 -0.1947 -0.0075  0.1872  1409.4742  0.160737 -382.141737 -382.132736 -382.131792 -382.175833  32.929 -1910.062722 -1921.301409 -1931.970317 -1781.843181
31834    gdb_31835                  Cc1cnc(nc1)NC       4.97567    1.028370    0.861710   0.2245   85.68 -0.2070 -0.0227  0.1843  1355.0953  0.148974 -398.200748 -398.191633 -398.190689 -398.235790  32.004 -1798.488485 -1808.766455 -1818.842367 -1677.239941
31835    gdb_31836                  Cc1cnc(cn1)NC       4.95357    1.015990    0.853160   1.8905   86.74 -0.2053 -0.0312  0.1741  1364.8454  0.148748 -398.188688 -398.179784 -398.178840 -398.222762  32.100 -1790.920726 -1801.331100 -1811.407012 -1669.064753
31836    gdb_31837                  CNc1ccc(cn1)N       4.97645    0.993840    0.836530   1.4803   87.25 -0.1756 -0.0068  0.1688  1367.7564  0.150027 -398.188075 -398.179445 -398.178501 -398.221184  32.660 -1790.536063 -1801.118375 -1811.194287 -1668.074544
31837    gdb_31838                  CNc1ncc(cn1)N       5.04346    1.035910    0.866140   1.3268   82.98 -0.1859 -0.0233  0.1626  1314.8718  0.138201 -414.246086 -414.237380 -414.236436 -414.279566  31.824 -1678.334316 -1687.979757 -1697.462673 -1562.482977
31838    gdb_31839                  CNc1cnc(cn1)N       5.01411    1.027170    0.860230   1.6220   83.98 -0.1846 -0.0284  0.1563  1320.9595  0.138312 -414.241129 -414.232730 -414.231786 -414.274038  31.672 -1675.223754 -1685.061840 -1694.544756 -1559.014108
31839    gdb_31840                  CNc1ccc(cn1)O       5.01278    0.994100    0.836330   2.8090   82.06 -0.1863 -0.0127  0.1737  1340.9420  0.137484 -418.065944 -418.057571 -418.056627 -418.098832  31.595 -1726.168700 -1736.023729 -1745.506645 -1610.306066
31840    gdb_31841                  CNc1ncc(cn1)O       5.08083    1.036190    0.866120   1.2260   77.79 -0.1979 -0.0292  0.1688  1288.3520  0.125724 -434.123588 -434.115169 -434.114225 -434.156830  30.702 -1613.736657 -1622.673641 -1631.563561 -1504.473535
31841    gdb_31842                  CNc1cnc(cn1)O       5.04895    1.029240    0.861660   2.2138   78.53 -0.1975 -0.0366  0.1609  1293.4462  0.126137 -434.123151 -434.115098 -434.114154 -434.155831  30.203 -1613.462436 -1622.629087 -1631.519007 -1503.846654
31842    gdb_31843                  Cc1ccc(cc1)OC       4.82012    0.981580    0.823940   1.0781   88.47 -0.2080  0.0049  0.2129  1412.0799  0.159898 -385.958070 -385.949277 -385.948333 -385.992465  32.473 -1955.685137 -1967.054972 -1977.723880 -1828.013411
31843    gdb_31844                  COc1ccc(cc1)N       4.88292    0.988790    0.827350   1.6376   85.64 -0.1820  0.0064  0.1884  1371.0822  0.149235 -402.006396 -401.997993 -401.997048 -402.039287  32.325 -1837.405965 -1848.131349 -1858.206634 -1715.167840
31844    gdb_31845                  COc1ccc(cc1)O       4.91374    0.989370    0.827890   2.3138   80.45 -0.1963  0.0003  0.1966  1343.4961  0.136811 -421.885129 -421.877024 -421.876079 -421.917768  31.112 -1773.580770 -1783.604599 -1793.086887 -1657.922076
31845    gdb_31846                  Cc1ccc(cn1)OC       4.84489    1.013780    0.847280   1.3418   84.31 -0.2216 -0.0156  0.2060  1364.8735  0.148201 -402.007300 -401.998622 -401.997678 -402.042877  31.439 -1837.973233 -1848.526052 -1858.601964 -1717.420597
31846    gdb_31847                  Cc1cnc(cn1)OC       5.06105    1.045890    0.876230   1.2858   80.77 -0.2318 -0.0393  0.1925  1314.5203  0.136601 -418.064662 -418.056213 -418.055269 -418.098093  30.462 -1725.364233 -1735.171572 -1744.654488 -1609.842337
31847    gdb_31848                  Cc1ncc(cn1)OC       5.07478    1.029850    0.865410   2.6088   79.78 -0.2366 -0.0344  0.2022  1326.3157  0.136420 -418.058586 -418.050045 -418.049101 -418.092787  30.528 -1721.551489 -1731.301096 -1740.784012 -1606.512774
31848    gdb_31849                  COc1ccc(nc1)N       4.90428    1.025380    0.853380   1.0836   81.64 -0.1938 -0.0122  0.1816  1321.2425  0.137925 -418.062275 -418.054138 -418.053194 -418.094948  31.100 -1723.866369 -1733.869490 -1743.352406 -1607.868821
31849    gdb_31850                  COc1cnc(cn1)N       5.13924    1.056830    0.882140   1.7322   78.38 -0.2022 -0.0352  0.1670  1272.2831  0.125958 -434.118007 -434.109909 -434.108965 -434.150690  30.239 -1610.234530 -1619.372943 -1628.262863 -1500.620630
31850    gdb_31851                  COc1cnc(nc1)N       5.13038    1.045430    0.873760   1.5956   77.17 -0.2049 -0.0295  0.1754  1280.3258  0.126270 -434.118478 -434.110455 -434.109511 -434.151158  30.158 -1610.530086 -1619.715563 -1628.605483 -1500.914304
31851    gdb_31852                  COc1ccc(nc1)O       4.93745    1.027930    0.855440   1.6619   76.33 -0.2105 -0.0208  0.1897  1292.9706  0.125853 -437.945148 -437.937386 -437.936441 -437.977570  29.498 -1662.639061 -1671.988945 -1680.878238 -1553.221572
31852    gdb_31853                  COc1cnc(cn1)O       5.17916    1.059100    0.884180   0.5599   73.21 -0.2192 -0.0445  0.1747  1244.9853  0.113840 -453.999454 -453.991729 -453.990785 -454.031880  28.665 -1548.112394 -1556.596315 -1564.893239 -1445.074788
31853    gdb_31854                  COc1cnc(nc1)O       5.16638    1.046430    0.875030   3.6591   71.72 -0.2265 -0.0412  0.1853  1254.7361  0.114268 -453.996390 -453.988768 -453.987824 -454.028821  28.346 -1546.189706 -1554.738261 -1563.035185 -1443.155238
31854    gdb_31855                  Cc1ccc(nc1)OC       4.83192    1.031380    0.859060   0.9309   84.41 -0.2203 -0.0150  0.2052  1351.2540  0.148549 -402.018687 -402.010093 -402.009149 -402.052268  31.349 -1845.118678 -1855.724208 -1865.800120 -1723.313534
31855    gdb_31856                  Cc1cnc(nc1)OC       5.02298    1.058240    0.883730   2.2739   79.61 -0.2394 -0.0346  0.2048  1307.7502  0.136827 -418.071549 -418.062984 -418.062040 -418.106242  30.283 -1729.685888 -1739.420435 -1748.903351 -1614.955907
31856    gdb_31857                  Cc1cnc(cn1)OC       5.06106    1.045890    0.876230   1.2858   80.77 -0.2318 -0.0393  0.1925  1314.5197  0.136601 -418.064662 -418.056213 -418.055269 -418.098093  30.462 -1725.364233 -1735.171572 -1744.654488 -1609.842337
31857    gdb_31858                  COc1ccc(cn1)N       4.90601    1.038440    0.862500   2.0848   81.67 -0.1935 -0.0133  0.1802  1311.5769  0.137747 -418.065917 -418.057628 -418.056683 -418.098698  31.214 -1726.151757 -1736.059497 -1745.541785 -1610.221979
31858    gdb_31859                  COc1ncc(cn1)N       5.09914    1.066650    0.887870   3.2509   77.25 -0.2083 -0.0333  0.1750  1267.8434  0.126043 -434.118197 -434.110037 -434.109093 -434.150929  30.183 -1610.353756 -1619.453264 -1628.343184 -1500.770605
31859    gdb_31860                  COc1cnc(cn1)N       5.13924    1.056830    0.882140   1.7319   78.38 -0.2022 -0.0352  0.1670  1272.2837  0.125958 -434.118007 -434.109909 -434.108965 -434.150690  30.239 -1610.234530 -1619.372943 -1628.262863 -1500.620630
31860    gdb_31861                  COc1ccc(cn1)O       4.93166    1.039760    0.863360   1.8733   76.71 -0.2076 -0.0200  0.1875  1284.6824  0.125231 -437.943348 -437.935312 -437.934368 -437.975941  30.075 -1661.509545 -1670.687492 -1679.577412 -1552.199360
31861    gdb_31862                  COc1ncc(cn1)O       5.13342    1.066810    0.888180   3.0810   72.20 -0.2257 -0.0401  0.1855  1241.7307  0.113641 -453.994954 -453.987111 -453.986167 -454.027417  28.923 -1545.288603 -1553.698479 -1561.995403 -1442.274216
31862    gdb_31863                  COc1cnc(cn1)O       5.17916    1.059100    0.884180   0.5599   73.21 -0.2192 -0.0445  0.1747  1244.9855  0.113839 -453.999454 -453.991729 -453.990785 -454.031880  28.665 -1548.112394 -1556.596315 -1564.893239 -1445.074788
31863    gdb_31864                  c1cc(ccc1CO)N       4.69287    0.952480    0.808570   0.6388   85.34 -0.1941  0.0097  0.2039  1392.4748  0.149397 -402.009394 -402.000832 -401.999888 -402.042931  32.661 -1839.287237 -1849.912847 -1859.988759 -1717.454482
31864    gdb_31865                  c1cc(ncc1N)CO       4.89774    0.982650    0.823330   1.5198   80.75 -0.2039 -0.0107  0.1932  1349.5025  0.137584 -418.060472 -418.051947 -418.051003 -418.094153  31.778 -1722.734971 -1732.494618 -1741.977534 -1607.369951
31865    gdb_31866                c1c(ncc(n1)N)CO       4.91342    1.017710    0.848070   1.2709   77.22 -0.2146 -0.0322  0.1824  1301.6413  0.125863 -434.113902 -434.105562 -434.104618 -434.147419  30.801 -1607.658605 -1616.645162 -1625.535082 -1498.568048
31866    gdb_31867                c1c(cnc(n1)CO)N       4.78815    0.999960    0.886210   2.5980   77.06 -0.2247 -0.0310  0.1937  1291.7954  0.125722 -434.107777 -434.099312 -434.098368 -434.141909  30.835 -1603.815113 -1612.723230 -1621.613150 -1495.110474
31867    gdb_31868                  c1cc(ncc1CO)N       4.71335    0.986780    0.834440   2.0795   81.25 -0.2051 -0.0088  0.1964  1342.4539  0.138027 -418.065891 -418.057523 -418.056579 -418.099441  31.485 -1726.135442 -1735.993608 -1745.476524 -1610.688219
31868    gdb_31869                c1c(cnc(n1)N)CO       4.80474    0.992800    0.878060   0.9610   76.93 -0.2243 -0.0264  0.1979  1294.1724  0.126359 -434.124307 -434.115955 -434.115010 -434.159111  30.532 -1614.187836 -1623.166863 -1632.056155 -1505.904883
31869    gdb_31870                c1c(ncc(n1)N)CO       4.91343    1.017710    0.848070   1.2696   77.22 -0.2146 -0.0322  0.1824  1301.6419  0.125863 -434.113902 -434.105562 -434.104618 -434.147420  30.801 -1607.658605 -1616.645162 -1625.535082 -1498.568676
31870    gdb_31871                  c1cc(ccc1CO)O       4.68370    0.948110    0.808430   1.3378   79.57 -0.2174 -0.0034  0.2140  1365.3047  0.137344 -421.889956 -421.881805 -421.880860 -421.923048  31.177 -1776.609756 -1786.604719 -1796.087008 -1661.235324
31871    gdb_31872                  c1cc(ncc1CO)O       4.71885    0.983930    0.832420   1.4441   75.31 -0.2307 -0.0244  0.2063  1316.6720  0.126320 -437.950296 -437.942443 -437.941499 -437.983227  29.609 -1665.869478 -1675.162258 -1684.052178 -1556.771390
31872    gdb_31873                c1c(ncc(n1)O)CO       4.94386    1.020070    0.850080   1.3112   71.87 -0.2362 -0.0426  0.1936  1273.9517  0.113857 -453.995116 -453.987193 -453.986248 -454.028224  29.063 -1545.390260 -1553.749935 -1562.046231 -1442.780615
31873    gdb_31874                c1c(cnc(n1)O)CO       4.97688    1.005410    0.857430   3.7828   70.85 -0.2463 -0.0384  0.2079  1274.2293  0.114511 -454.001371 -453.993547 -453.992603 -454.034676  28.575 -1549.315328 -1557.737127 -1566.034051 -1446.829304
31874    gdb_31875                  c1cc(ncc1O)CO       4.92479    0.983340    0.823880   1.9463   75.59 -0.2225 -0.0180  0.2045  1322.3135  0.125199 -437.937770 -437.929558 -437.928614 -437.971059  30.474 -1658.009300 -1667.076805 -1675.966725 -1549.135861
31875    gdb_31876                c1c(cnc(n1)CO)O       4.93823    1.030690    0.857240   4.4479   71.48 -0.2453 -0.0521  0.1932  1263.4611  0.113610 -453.992090 -453.984205 -453.983261 -454.024996  29.162 -1543.491417 -1551.874938 -1560.171862 -1440.755016
31876    gdb_31877                c1c(ncc(n1)O)CO       4.94386    1.020070    0.850080   1.3113   71.87 -0.2362 -0.0426  0.1936  1273.9521  0.113857 -453.995116 -453.987193 -453.986249 -454.028224  29.063 -1545.390260 -1553.749935 -1562.046859 -1442.780615
31877    gdb_31878              CCc1ccc([nH]1)C#C       3.86577    0.954700    0.805130   1.9890   93.39 -0.1934  0.0026  0.1960  1437.9682  0.147622 -364.832482 -364.823475 -364.822531 -364.866668  33.709 -1864.949218 -1875.296214 -1885.372126 -1743.779740
31878    gdb_31879              CCc1ccc([nH]1)C#N       3.90926    0.952750    0.806520   5.0396   86.18 -0.2229 -0.0198  0.2031  1408.5366  0.137668 -380.938586 -380.930016 -380.929072 -380.972713  31.281 -1782.926261 -1792.658299 -1802.141215 -1668.097135
31879    gdb_31880                 CCc1ccc(o1)C#C       3.65808    1.021120    0.836900   1.1617   89.30 -0.2076 -0.0164  0.1911  1378.7978  0.135007 -384.700891 -384.692177 -384.691233 -384.734755  32.283 -1794.645620 -1804.287923 -1813.770839 -1680.011648
31880    gdb_31881                 CCc1ccc(o1)C#N       3.68751    1.020960    0.838370   5.1526   82.20 -0.2389 -0.0404  0.1984  1350.0166  0.124934 -400.804470 -400.796173 -400.795229 -400.838142  29.979 -1711.038203 -1720.052997 -1728.942917 -1602.661124
31881    gdb_31882              CCc1cnc([nH]1)C#C       4.09252    0.957030    0.814400   3.9273   88.47 -0.2111 -0.0125  0.1986  1409.3500  0.136261 -380.888374 -380.879620 -380.878675 -380.922346  32.263 -1751.417780 -1761.034355 -1770.516644 -1636.491389
31882    gdb_31883              CCc1cnc([nH]1)C#N       4.11047    0.958170    0.816170   6.2161   81.65 -0.2406 -0.0369  0.2037  1379.5907  0.126099 -396.991750 -396.983395 -396.982450 -397.025594  30.016 -1667.682979 -1676.660750 -1685.550042 -1559.053641
31883    gdb_31884                 CCc1cnc(o1)C#C       3.87340    1.020610    0.846460   2.2132   84.37 -0.2283 -0.0335  0.1947  1351.4775  0.123669 -400.757648 -400.749151 -400.748206 -400.791361  30.933 -1681.656977 -1690.546269 -1699.435562 -1573.305625
31884    gdb_31885                 CCc1cnc(o1)C#N       3.89564    1.021320    0.848030   5.5507   77.72 -0.2594 -0.0599  0.1995  1323.3298  0.113332 -416.858000 -416.849867 -416.848923 -416.891552  28.848 -1596.024588 -1604.253114 -1612.550038 -1493.949582
31885    gdb_31886              CCc1[nH]c(cn1)C#C       4.41061    0.927450    0.814700   3.0569   88.14 -0.2106 -0.0075  0.2031  1417.1240  0.136269 -380.893139 -380.884301 -380.883357 -380.927806  32.360 -1754.407860 -1763.971725 -1773.454641 -1639.917588
31886    gdb_31887              CCc1[nH]c(cn1)C#N       5.69943    0.871500    0.782060   4.3175   81.48 -0.2421 -0.0300  0.2121  1424.7178  0.126210 -396.997724 -396.989303 -396.988359 -397.032933  29.989 -1671.431717 -1680.368073 -1689.257993 -1563.658929
31887    gdb_31888                 CCc1ncc(o1)C#C       3.92723    1.014520    0.845670   1.1610   83.95 -0.2266 -0.0282  0.1985  1352.7952  0.123698 -400.762476 -400.753926 -400.752982 -400.796472  31.017 -1684.686590 -1693.542625 -1702.432545 -1576.512824
31888    gdb_31889                 CCc1ncc(o1)C#N       3.95801    1.014110    0.847070   3.7208   77.09 -0.2612 -0.0534  0.2079  1324.3455  0.113488 -416.864185 -416.856024 -416.855080 -416.898022  28.808 -1599.905732 -1608.116687 -1616.413611 -1498.009565
31889    gdb_31890              CNc1ccc([nH]1)C#C       3.71729    1.026250    0.813920   3.2426   91.62 -0.1682  0.0152  0.1834  1378.8670  0.135976 -380.870377 -380.861257 -380.860313 -380.904616  33.781 -1740.124500 -1749.511407 -1758.994323 -1625.365654
31890    gdb_31891              CNc1ccc([nH]1)C#N       5.93075    0.877880    0.769210   6.2445   85.03 -0.1962 -0.0095  0.1867  1420.5745  0.126235 -396.978385 -396.969846 -396.968902 -397.011732  31.231 -1659.296321 -1668.158630 -1677.048550 -1550.355111
31891    gdb_31892                 CNc1ccc(o1)C#C       3.53919    1.100580    0.847660   2.6293   88.45 -0.1776 -0.0011  0.1764  1320.3101  0.123482 -400.742154 -400.733336 -400.732392 -400.775958  32.328 -1671.934352 -1680.622214 -1689.512134 -1563.640104
31892    gdb_31893                 CNc1ccc(o1)C#N       3.55944    1.102690    0.848460   6.5843   81.61 -0.2017 -0.0225  0.1792  1291.8201  0.113514 -416.847521 -416.839146 -416.838202 -416.880998  29.996 -1589.448922 -1597.525590 -1605.822514 -1487.326852
31893    gdb_31894              CNc1cnc([nH]1)C#C       6.27903    0.886870    0.781940   4.5645   87.35 -0.1886 -0.0050  0.1836  1416.3642  0.124807 -396.926371 -396.917683 -396.916739 -396.959767  32.109 -1626.657068 -1635.425878 -1644.315798 -1517.746606
31894    gdb_31895              CNc1cnc([nH]1)C#N       6.29527    0.887620    0.782590   7.3278   80.79 -0.2115 -0.0277  0.1839  1386.4146  0.114637 -413.030816 -413.022509 -413.021565 -413.064017  29.936 -1543.593074 -1551.711785 -1560.008709 -1440.937622
31895    gdb_31896                 CNc1cnc(o1)C#C       3.76183    1.094130    0.856860   3.6866   84.12 -0.1939 -0.0203  0.1736  1294.9450  0.112138 -416.797830 -416.789257 -416.788313 -416.831537  30.925 -1558.267372 -1566.219793 -1574.516717 -1456.289629
31896    gdb_31897                 CNc1cnc(o1)C#N       3.76420    1.099580    0.857890   7.2268   77.81 -0.2171 -0.0437  0.1735  1266.3033  0.101835 -432.900075 -432.891855 -432.890911 -432.933518  28.885 -1473.822858 -1481.107610 -1488.811538 -1378.056827
31897    gdb_31898              CNc1[nH]c(cn1)C#N       4.04729    1.019980    0.821240   5.9420   79.25 -0.2100 -0.0155  0.1945  1324.6439  0.114839 -413.042682 -413.034285 -413.033341 -413.076050  30.045 -1551.039096 -1559.101331 -1567.398255 -1448.488437
31898    gdb_31899                 CNc1ncc(o1)C#C       6.28485    0.913580    0.802860   2.1452   83.43 -0.1976 -0.0111  0.1864  1375.4839  0.112336 -416.810339 -416.801694 -416.800750 -416.843862  31.046 -1566.116882 -1574.024123 -1582.321047 -1464.023678
31899    gdb_31900                 CNc1ncc(o1)C#N       6.32843    0.912970    0.802630   5.5327   76.66 -0.2241 -0.0339  0.1902  1347.0250  0.102203 -432.913887 -432.905617 -432.904673 -432.947309  28.799 -1482.490012 -1489.743389 -1497.447317 -1386.710804
31900    gdb_31901              COc1ccc([nH]1)C#C       5.94983    0.896480    0.782970   2.1737   86.76 -0.1825  0.0092  0.1917  1409.3054  0.123865 -400.747080 -400.738384 -400.737440 -400.780426  32.299 -1675.025461 -1683.789880 -1692.679800 -1566.443814
31901    gdb_31902              COc1ccc([nH]1)C#N       3.81645    1.049890    0.827760   5.1434   79.21 -0.2080 -0.0120  0.1960  1307.8169  0.113702 -416.849071 -416.840776 -416.839832 -416.882505  29.932 -1590.421561 -1598.548430 -1606.845354 -1488.272508
31902    gdb_31903                 COc1ccc(o1)C#C       3.61928    1.124180    0.862440   1.1703   82.48 -0.1928 -0.0083  0.1845  1278.9367  0.111142 -420.615294 -420.606785 -420.605841 -420.648953  30.868 -1604.599499 -1612.592708 -1620.889632 -1502.951826
31903    gdb_31904                 COc1ccc(o1)C#N       3.65193    1.123500    0.863890   4.6360   75.73 -0.2212 -0.0318  0.1894  1251.0235  0.101184 -436.719525 -436.711485 -436.710541 -436.752828  28.464 -1521.401218 -1528.799549 -1536.503477 -1425.907526
31904    gdb_31905              COc1cnc([nH]1)C#C       4.02232    1.048490    0.836160   5.0225   81.69 -0.1969 -0.0071  0.1897  1309.7158  0.112165 -416.796328 -416.787791 -416.786847 -416.830283  30.946 -1557.324853 -1565.299865 -1573.596789 -1455.502733
31905    gdb_31906                 COc1cnc(o1)C#C       3.83195    1.121280    0.872250   3.1645   78.14 -0.2106 -0.0277  0.1829  1252.6733  0.099700 -436.669695 -436.661387 -436.660443 -436.703428  29.536 -1490.132445 -1497.362603 -1505.066531 -1394.908581
31906    gdb_31907                 COc1cnc(o1)C#N       3.85960    1.121380    0.873760   5.5595   71.79 -0.2387 -0.0534  0.1853  1225.4715  0.089469 -452.770668 -452.762775 -452.761830 -452.803984  27.371 -1404.889740 -1411.491134 -1418.601439 -1315.781579
31907    gdb_31908              COc1[nH]c(cn1)C#C       6.57496    0.903280    0.798170   1.9630   81.12 -0.2004 -0.0016  0.1988  1372.5658  0.112629 -416.813701 -416.805174 -416.804230 -416.847018  30.908 -1568.226567 -1576.207854 -1584.504778 -1466.004096
31908    gdb_31909                 COc1ncc(o1)C#C       6.46786    0.934590    0.820840   0.8398   77.56 -0.2163 -0.0202  0.1961  1330.4193  0.100261 -436.681927 -436.673735 -436.672790 -436.714984  29.329 -1497.808135 -1505.111084 -1512.814385 -1402.160075
31909    gdb_31910                 COc1ncc(o1)C#N       6.50629    0.934670    0.821520   4.9610   70.80 -0.2480 -0.0451  0.2029  1301.3014  0.090105 -452.783862 -452.776065 -452.775121 -452.816751  27.075 -1413.169093 -1419.830729 -1426.941661 -1323.792986
31910    gdb_31911                 C#Cc1cnc(o1)CN       6.20114    0.886110    0.782150   1.2334   80.00 -0.2306 -0.0312  0.1994  1394.8948  0.113003 -416.803646 -416.795188 -416.794243 -416.837332  30.495 -1561.916964 -1569.941549 -1578.237846 -1459.926044
31911    gdb_31912               c1c(oc(n1)CN)C#N       4.18552    0.991910    0.843770   4.6005   73.53 -0.2612 -0.0550  0.2061  1305.6300  0.102724 -432.901701 -432.893624 -432.892680 -432.935750  28.262 -1474.843188 -1482.217674 -1489.921602 -1379.457427
31912    gdb_31913              C#Cc1ccc([nH]1)CO       3.60441    1.028810    0.812760   2.7821   86.05 -0.1940  0.0022  0.1962  1355.3444  0.124270 -400.752293 -400.743637 -400.742693 -400.785897  32.217 -1678.296666 -1687.086184 -1695.976104 -1569.876916
31913    gdb_31914              c1cc([nH]c1CO)C#N       5.73015    0.859620    0.758740   5.6004   79.22 -0.2239 -0.0214  0.2025  1406.1962  0.113960 -416.854574 -416.846181 -416.845237 -416.888525  30.043 -1593.874743 -1601.940116 -1610.237040 -1492.050112
31914    gdb_31915                 C#Cc1ccc(o1)CO       5.60684    0.884240    0.775130   0.9935   81.91 -0.2138 -0.0228  0.1910  1396.1596  0.111631 -420.618611 -420.610202 -420.609257 -420.652115  30.861 -1606.680946 -1614.736907 -1623.033203 -1504.936009
31915    gdb_31916                 c1cc(oc1CO)C#N       5.67631    0.883180    0.774380   4.0410   74.73 -0.2449 -0.0463  0.1986  1367.9258  0.101492 -436.721557 -436.713552 -436.712608 -436.754845  28.606 -1522.676316 -1530.096610 -1537.800538 -1427.173212
31916    gdb_31917              C#Cc1[nH]c(cn1)CO       6.20682    0.865430    0.767120   5.0334   81.38 -0.2115 -0.0135  0.1980  1405.5779  0.112476 -416.803840 -416.795201 -416.794257 -416.837904  31.084 -1562.038701 -1569.949707 -1578.246631 -1460.284979
31917    gdb_31918            c1c([nH]c(n1)C#N)CO       6.25552    0.867260    0.767870   7.0351   74.52 -0.2409 -0.0379  0.2030  1374.3290  0.102279 -432.907132 -432.898887 -432.897942 -432.941026  28.859 -1478.251189 -1485.520253 -1493.223554 -1382.768165
31918    gdb_31919                 C#Cc1ncc(o1)CO       6.02347    0.890430    0.785610   1.8121   76.93 -0.2343 -0.0395  0.1948  1365.0789  0.100264 -436.674494 -436.666301 -436.665356 -436.707815  29.530 -1493.143860 -1500.446183 -1508.149483 -1397.661463
31919    gdb_31920               c1c(oc(n1)C#N)CO       6.07152    0.889950    0.785250   4.4395   70.26 -0.2653 -0.0655  0.1998  1337.4519  0.089860 -452.774185 -452.766344 -452.765400 -452.807313  27.498 -1407.096689 -1413.730714 -1420.841646 -1317.870556
31920    gdb_31921              C#Cc1cnc([nH]1)CO       3.81855    1.035560    0.820570   3.1901   80.18 -0.2092 -0.0044  0.2048  1325.1088  0.112790 -416.813242 -416.804684 -416.803740 -416.847032  31.011 -1567.938541 -1575.900375 -1584.197299 -1466.012881
31921    gdb_31922            c1c([nH]c(n1)CO)C#N       3.83255    1.040280    0.822920   5.4791   73.34 -0.2410 -0.0272  0.2138  1293.6869  0.102633 -432.917975 -432.909784 -432.908840 -432.951873  28.704 -1485.055269 -1492.358219 -1500.062147 -1389.574755
31922    gdb_31923                 C#Cc1cnc(o1)CO       6.40734    0.893140    0.787700   2.3971   76.41 -0.2377 -0.0386  0.1991  1357.4393  0.099857 -436.681141 -436.672654 -436.671709 -436.716069  29.766 -1497.314913 -1504.432747 -1512.136048 -1402.840923
31923    gdb_31924               c1c(oc(n1)CO)C#N       6.37306    0.891700    0.787460   2.0335   69.62 -0.2712 -0.0632  0.2080  1330.7430  0.089782 -452.781251 -452.773291 -452.772347 -452.814605  27.559 -1411.530667 -1418.090019 -1425.200951 -1322.446352
31924    gdb_31925              CCc1ccc([nH]1)C=O       4.47488    0.877860    0.775320   4.9660   87.40 -0.2189 -0.0392  0.1797  1475.5835  0.148189 -402.013222 -402.004431 -402.003487 -402.047538  31.974 -1841.689342 -1852.171252 -1862.247164 -1720.345416
31925    gdb_31926                 CCc1ccc(o1)C=O       3.08239    1.105160    0.854230   4.1892   82.44 -0.2357 -0.0537  0.1820  1345.2802  0.135624 -421.881195 -421.872677 -421.871732 -421.915229  30.640 -1771.112150 -1780.876817 -1790.359106 -1656.328831
31926    gdb_31927              CCc1cnc([nH]1)C=O       4.65742    0.887140    0.783520   6.5087   82.94 -0.2358 -0.0546  0.1812  1446.4214  0.136588 -418.064741 -418.056141 -418.055197 -418.098874  30.752 -1725.413807 -1735.126391 -1744.609307 -1610.332421
31927    gdb_31928                 CCc1cnc(o1)C=O       4.42386    0.939250    0.812060   5.2363   78.28 -0.2533 -0.0727  0.1806  1389.5072  0.123912 -437.934363 -437.925943 -437.924999 -437.968289  29.629 -1655.871377 -1664.808360 -1673.698280 -1547.397661
31928    gdb_31929              CCc1[nH]c(cn1)C=O       5.82236    0.837890    0.762900   4.9303   81.97 -0.2370 -0.0497  0.1874  1476.8423  0.136708 -418.071662 -418.062987 -418.062043 -418.106508  30.755 -1729.756796 -1739.422318 -1748.905234 -1615.122825
31929    gdb_31930                 CCc1ncc(o1)C=O       3.27201    1.094320    0.861330   2.2365   76.76 -0.2588 -0.0660  0.1927  1321.3346  0.124239 -437.941023 -437.932637 -437.931693 -437.975217  29.464 -1660.050587 -1669.008905 -1677.898825 -1551.745043
31930    gdb_31931              CNc1ccc([nH]1)C=O       6.28726    0.837440    0.743220   6.3300   87.02 -0.1918 -0.0285  0.1634  1479.4261  0.136737 -418.053808 -418.045048 -418.044103 -418.087384  31.948 -1718.553251 -1728.165434 -1737.647722 -1603.122343
31931    gdb_31932                 CNc1ccc(o1)C=O       2.98428    1.207790    0.866150   5.5193   82.70 -0.1981 -0.0353  0.1628  1284.1903  0.124244 -437.926236 -437.917660 -437.916716 -437.959959  30.638 -1650.771611 -1659.610703 -1668.500623 -1542.170511
31932    gdb_31933              CNc1cnc([nH]1)C=O       6.57870    0.848370    0.755790   7.6540   82.89 -0.2066 -0.0452  0.1614  1445.3188  0.125181 -434.104304 -434.095781 -434.094837 -434.137727  30.655 -1601.635774 -1610.507496 -1619.397416 -1492.486231
31933    gdb_31934                 CNc1cnc(o1)C=O       4.35678    0.997160    0.817600   7.2335   79.44 -0.2124 -0.0571  0.1553  1334.5766  0.112438 -453.977178 -453.968704 -453.967760 -454.010898  29.633 -1534.134003 -1542.147921 -1550.444845 -1431.908395
31934    gdb_31935              CNc1[nH]c(cn1)C=O       4.70267    0.936080    0.786640   6.5312   80.56 -0.2053 -0.0360  0.1692  1390.8278  0.125336 -434.117352 -434.108706 -434.107761 -434.150979  30.783 -1609.823511 -1618.618050 -1627.507342 -1500.801980
31935    gdb_31936                 CNc1ncc(o1)C=O       5.04797    0.955050    0.807800   4.0731   77.52 -0.2206 -0.0475  0.1731  1356.8685  0.112988 -453.992185 -453.983711 -453.982767 -454.025971  29.402 -1543.551031 -1551.564948 -1559.861872 -1441.366838
31936    gdb_31937              COc1ccc([nH]1)C=O       4.44290    0.956450    0.791020   5.6832   80.73 -0.2046 -0.0322  0.1724  1374.7669  0.124217 -437.924818 -437.916322 -437.915378 -437.958410  30.599 -1649.881803 -1658.771096 -1667.661016 -1541.198500
31937    gdb_31938                 COc1ccc(o1)C=O       3.05733    1.232260    0.883190   3.4003   76.37 -0.2181 -0.0454  0.1727  1242.4568  0.111954 -457.798299 -457.790083 -457.789139 -457.831775  29.067 -1582.760931 -1590.937373 -1599.234297 -1480.742400
31938    gdb_31939              COc1cnc([nH]1)C=O       4.68996    0.958920    0.800240   7.4140   76.87 -0.2198 -0.0492  0.1705  1348.1813  0.112572 -453.974084 -453.965792 -453.964847 -454.007663  29.349 -1532.192490 -1540.320614 -1548.616911 -1429.878403
31939    gdb_31940                 COc1cnc(o1)C=O       4.45835    1.017200    0.832620   5.9056   72.91 -0.2335 -0.0668  0.1667  1292.0380  0.100066 -473.847811 -473.839666 -473.838722 -473.881378  28.122 -1465.225985 -1472.557800 -1480.261728 -1369.641931
31940    gdb_31941                 COc1ncc(o1)C=O       5.19013    0.977150    0.826630   4.0681   71.15 -0.2454 -0.0590  0.1864  1311.6773  0.100879 -473.861644 -473.853655 -473.852711 -473.894818  27.699 -1473.906317 -1481.336023 -1489.039951 -1378.075652
31941    gdb_31942              c1cc([nH]c1CO)C=O       6.00700    0.820170    0.735480   5.7599   80.53 -0.2205 -0.0405  0.1801  1463.8861  0.124497 -437.929250 -437.920644 -437.919700 -437.963585  30.705 -1652.662923 -1661.483190 -1670.373110 -1544.445859
31942    gdb_31943                 c1cc(oc1CO)C=O       4.55617    0.928570    0.781490   3.4363   74.97 -0.2417 -0.0591  0.1826  1374.1521  0.112187 -457.798474 -457.790254 -457.789310 -457.832078  29.279 -1582.870745 -1591.044677 -1599.341601 -1480.932535
31943    gdb_31944            c1c([nH]c(n1)C=O)CO       6.48443    0.829480    0.742510   7.4806   75.86 -0.2362 -0.0553  0.1809  1433.1550  0.112775 -453.980156 -453.971683 -453.970739 -454.014322  29.580 -1536.002725 -1544.017270 -1552.314194 -1434.056985
31944    gdb_31945               c1c(oc(n1)C=O)CO       6.43082    0.847170    0.757290   4.2351   70.70 -0.2594 -0.0780  0.1814  1396.5374  0.100471 -473.850798 -473.842686 -473.841741 -473.884311  28.255 -1467.100354 -1474.452877 -1482.156178 -1371.482415
31945    gdb_31946            c1c([nH]c(n1)CO)C=O       4.43236    0.951490    0.787330   5.7476   73.72 -0.2359 -0.0471  0.1888  1358.4815  0.113074 -453.992282 -453.983770 -453.982826 -454.027024  29.489 -1543.611899 -1551.601971 -1559.898895 -1442.027605
31946    gdb_31947               c1c(oc(n1)CO)C=O       5.11214    0.931820    0.792710   2.0134   69.30 -0.2684 -0.0758  0.1926  1339.0306  0.100432 -473.858750 -473.850515 -473.849571 -473.892643  28.259 -1472.090306 -1479.365645 -1487.069573 -1376.710820
31947    gdb_31948               CCc1ccc([nH]1)CC       2.97373    0.978440    0.805110   1.7645   91.87 -0.1858  0.0465  0.2323  1537.2052  0.194663 -367.268640 -367.258719 -367.257775 -367.304450  36.402 -2137.957048 -2151.284712 -2163.732608 -1991.064722
31948    gdb_31949                  CCc1ccc(o1)CC       3.01147    1.016520    0.836920   0.0933   87.80 -0.2018  0.0258  0.2276  1483.4878  0.182276 -387.142168 -387.132583 -387.131639 -387.177592  34.931 -2070.865669 -2083.515623 -2095.370523 -1930.468688
31949    gdb_31950               CCc1ccc([nH]1)CO       2.93133    1.011380    0.808820   1.0515   84.64 -0.1951  0.0330  0.2280  1466.8961  0.171708 -403.191253 -403.181766 -403.180822 -403.226665  34.719 -1953.062777 -1964.885046 -1976.146950 -1819.035639
31950    gdb_31951                  CCc1ccc(o1)CO       3.11400    1.002980    0.830870   1.9039   80.26 -0.2134  0.0126  0.2261  1434.9372  0.158965 -423.061081 -423.051765 -423.050820 -423.096319  33.552 -1883.649614 -1894.690634 -1905.358915 -1756.250854
31951    gdb_31952               CCc1ccc([nH]1)OC       4.39146    0.882130    0.775780   1.0333   84.82 -0.1734  0.0593  0.2327  1532.8548  0.170940 -403.182736 -403.173146 -403.172202 -403.217685  34.956 -1947.718283 -1959.475919 -1970.737823 -1813.400609
31952    gdb_31953               CCc1ccc([nH]1)NC       3.19008    0.970140    0.815710   1.2738   88.40 -0.1777  0.0508  0.2285  1502.0019  0.183472 -383.305438 -383.295615 -383.294670 -383.341092  35.805 -2012.443953 -2024.943933 -2036.798205 -1871.831109
31953    gdb_31954                  CCc1ccc(o1)NC       2.92436    1.090360    0.852090   1.2458   85.53 -0.1723  0.0409  0.2132  1421.7392  0.170990 -403.180686 -403.171128 -403.170184 -403.215831  34.649 -1946.431889 -1958.209605 -1969.471509 -1812.237207
31954    gdb_31955                  CCc1ccc(o1)OC       2.91689    1.135510    0.867510   1.2238   80.60 -0.1858  0.0372  0.2230  1372.8188  0.158325 -423.054764 -423.045336 -423.044391 -423.090822  33.485 -1879.685639 -1890.656379 -1901.324660 -1752.801437
31955    gdb_31956                  CCc1cnc(o1)CC       3.22442    1.002790    0.842900   1.8149   83.07 -0.2235  0.0123  0.2358  1461.9965  0.171043 -403.205148 -403.195733 -403.194789 -403.240705  33.672 -1961.782014 -1973.649464 -1984.911368 -1827.845866
31956    gdb_31957                  CCc1cnc(o1)CN       4.42730    0.887900    0.781000   2.2324   79.00 -0.2279  0.0098  0.2377  1504.5866  0.160329 -419.246670 -419.237310 -419.236366 -419.281829  33.190 -1839.233272 -1850.246055 -1860.914963 -1711.424748
31957    gdb_31958               CCc1cnc([nH]1)CO       3.21462    0.980480    0.809110   2.7466   79.69 -0.2109  0.0249  0.2359  1455.0030  0.160446 -419.252254 -419.243006 -419.242062 -419.287337  33.395 -1842.737282 -1853.820346 -1864.489254 -1714.881068
31958    gdb_31959                  CCc1cnc(o1)CO       4.55538    0.892860    0.786070   3.3315   75.58 -0.2354  0.0016  0.2371  1467.5067  0.147378 -439.124780 -439.115545 -439.114601 -439.159860  32.398 -1775.017138 -1785.219807 -1795.295719 -1653.896606
31959    gdb_31960               CCc1cnc([nH]1)OC       4.73888    0.888240    0.789520   2.2294   80.04 -0.1928  0.0505  0.2433  1496.8104  0.159927 -419.251081 -419.241723 -419.240779 -419.285767  33.508 -1842.001214 -1853.015252 -1863.684160 -1713.895879
31960    gdb_31961                  CCc1cnc(o1)NC       4.52294    0.914110    0.799440   1.8937   81.08 -0.1918  0.0344  0.2261  1486.2953  0.159749 -419.250734 -419.241312 -419.240368 -419.285532  33.533 -1841.783468 -1852.757346 -1863.426254 -1713.748414
31961    gdb_31962                  CCc1cnc(o1)OC       4.56378    0.936990    0.819740   0.3447   76.23 -0.2114  0.0276  0.2389  1438.6612  0.147631 -439.124175 -439.115138 -439.114194 -439.158606  31.965 -1774.637495 -1784.964411 -1795.040323 -1653.109710
31962    gdb_31963               CCc1[nH]c(cn1)CO       3.19246    0.982820    0.816550   1.9958   79.84 -0.2151  0.0223  0.2374  1447.8800  0.160446 -419.252638 -419.243337 -419.242393 -419.288131  33.401 -1842.978245 -1854.028051 -1864.696959 -1715.379310
31963    gdb_31964                  CCc1ncc(o1)CO       4.48132    0.885610    0.778190   1.9070   75.68 -0.2304  0.0047  0.2351  1479.0187  0.147635 -439.122449 -439.113327 -439.112383 -439.157503  32.289 -1773.554415 -1783.827992 -1793.903904 -1652.417567
31964    gdb_31965               CCc1[nH]c(cn1)OC       4.66152    0.887210    0.788970   2.8217   80.22 -0.1917  0.0454  0.2372  1498.6906  0.159731 -419.243491 -419.234131 -419.233187 -419.278532  33.541 -1837.238420 -1848.251203 -1858.920111 -1709.355851
31965    gdb_31966                  CCc1ncc(o1)NC       3.11487    1.074750    0.858540   2.6140   80.96 -0.1903  0.0253  0.2156  1400.3041  0.159718 -419.243036 -419.233660 -419.232716 -419.278179  33.392 -1836.952904 -1847.955647 -1858.624555 -1709.134341
31966    gdb_31967                  CCc1ncc(o1)OC       3.25609    1.073700    0.870880   2.6203   76.11 -0.2134  0.0158  0.2292  1367.5083  0.147060 -439.115937 -439.106731 -439.105787 -439.151291  32.191 -1769.468076 -1779.688943 -1789.764855 -1648.519481
31967    gdb_31968               CNc1ccc([nH]1)CO       3.26139    0.977830    0.809460   1.6066   81.94 -0.1798  0.0389  0.2188  1446.4074  0.160521 -419.228425 -419.219048 -419.218104 -419.263396  34.212 -1827.784370 -1838.786485 -1849.455393 -1699.857875
31968    gdb_31969                  CNc1ccc(o1)CO       2.91094    1.111670    0.849500   2.8228   78.16 -0.1807  0.0277  0.2084  1361.2866  0.147550 -439.100318 -439.090955 -439.090011 -439.135499  33.397 -1759.667013 -1769.789361 -1779.865273 -1638.609859
31969    gdb_31970               CNc1ccc([nH]1)OC       4.82652    0.876650    0.784930   0.3066   81.11 -0.1689  0.0622  0.2311  1496.8524  0.159693 -419.219023 -419.209527 -419.208583 -419.253922  34.366 -1821.884530 -1832.811972 -1843.480880 -1693.912855
31970    gdb_31971                  CNc1ccc(o1)NC       3.00010    1.117980    0.864680   1.7258   81.86 -0.1733  0.0394  0.2127  1374.7118  0.159520 -419.217972 -419.208456 -419.207512 -419.253171  34.153 -1821.225018 -1832.139910 -1842.808818 -1693.441596
31971    gdb_31972                  CNc1ccc(o1)OC       3.03619    1.149950    0.878170   1.9212   77.08 -0.1866  0.0359  0.2225  1332.5359  0.146873 -439.092108 -439.082751 -439.081807 -439.127750  33.005 -1754.515164 -1764.641277 -1774.717189 -1633.747292
31972    gdb_31973               CNc1cnc([nH]1)CO       3.19462    1.029060    0.825860   3.0461   76.62 -0.1944  0.0284  0.2228  1397.4675  0.149100 -435.288233 -435.278992 -435.278048 -435.323534  32.947 -1716.710257 -1726.908533 -1736.984445 -1595.368214
31973    gdb_31974                  CNc1cnc(o1)CO       3.29751    1.043460    0.848370   3.0794   74.59 -0.1958  0.0104  0.2063  1360.9346  0.136298 -455.161539 -455.152392 -455.151448 -455.196694  32.085 -1649.479570 -1658.848279 -1668.331195 -1534.783475
31974    gdb_31975               CNc1cnc([nH]1)OC       5.13683    0.889410    0.800820   1.8771   76.49 -0.1850  0.0542  0.2392  1457.0483  0.148572 -435.287022 -435.277694 -435.276750 -435.321862  32.998 -1715.950343 -1726.094026 -1736.169938 -1594.319019
31975    gdb_31976                  CNc1cnc(o1)NC       4.69771    0.922080    0.815260   2.6436   77.56 -0.1934  0.0324  0.2258  1442.0615  0.148321 -435.287729 -435.278382 -435.277438 -435.322461  33.053 -1716.393992 -1726.525753 -1736.601665 -1594.694897
31976    gdb_31977                  CNc1cnc(o1)OC       4.86025    0.942710    0.830320   0.9416   72.83 -0.2140  0.0251  0.2391  1398.7562  0.136162 -455.161431 -455.152455 -455.151511 -455.195844  31.494 -1649.411799 -1658.887812 -1668.370728 -1534.250092
31977    gdb_31978                  CNc1ncc(o1)CO       4.60644    0.902880    0.796930   2.7143   73.68 -0.2017  0.0204  0.2221  1434.9762  0.136384 -455.169442 -455.160266 -455.159321 -455.204044  32.235 -1654.438774 -1663.789285 -1673.271574 -1539.395666
31978    gdb_31979               CNc1[nH]c(cn1)OC       4.74109    0.924870    0.794450   2.5275   76.98 -0.1716  0.0619  0.2335  1447.0678  0.148502 -435.284051 -435.274710 -435.273766 -435.318940  33.175 -1714.086014 -1724.221540 -1734.297452 -1592.485438
31979    gdb_31980                  CNc1ncc(o1)OC       4.89467    0.943450    0.822330   2.3769   73.54 -0.1899  0.0369  0.2268  1401.5914  0.135820 -455.160727 -455.151545 -455.150601 -455.195417  31.962 -1648.970033 -1658.316779 -1667.799695 -1533.982146
31980    gdb_31981               COc1ccc([nH]1)CO       2.93580    1.117050    0.834950   3.1049   78.01 -0.1746  0.0449  0.2195  1362.0454  0.147379 -439.098290 -439.088986 -439.088042 -439.133601  33.462 -1758.394425 -1768.553795 -1778.629707 -1637.418847
31981    gdb_31982                  COc1ccc(o1)CO       3.03656    1.109470    0.858730   2.0608   73.37 -0.1967  0.0224  0.2192  1329.9078  0.134981 -458.973984 -458.964809 -458.963865 -459.009556  32.142 -1692.662229 -1702.013996 -1711.496912 -1578.587996
31982    gdb_31983               COc1ccc([nH]1)OC       6.11105    0.857200    0.759000   0.0515   76.81 -0.1629  0.0772  0.2401  1492.1118  0.147033 -439.095543 -439.086185 -439.085241 -439.129928  33.628 -1756.670657 -1766.796143 -1776.872055 -1635.114006
31983    gdb_31984                  COc1ccc(o1)OC       3.27282    1.118250    0.887560   1.1763   73.32 -0.1905  0.0345  0.2250  1312.5921  0.134366 -458.966560 -458.957363 -458.956418 -459.001857  31.913 -1688.003603 -1697.341564 -1706.823852 -1573.756804
31984    gdb_31985                  COc1cnc(o1)CN       4.66539    0.931240    0.800920   2.4884   72.02 -0.2174  0.0135  0.2308  1413.9382  0.136341 -455.157477 -455.148304 -455.147360 -455.192843  31.678 -1646.930628 -1656.283023 -1665.765939 -1532.366938
31985    gdb_31986               COc1cnc([nH]1)CO       4.56595    0.914140    0.786880   2.5802   72.94 -0.1987  0.0300  0.2287  1429.0828  0.136671 -455.164975 -455.156048 -455.155104 -455.199375  31.929 -1651.635691 -1661.142452 -1670.625368 -1536.465827
31986    gdb_31987                  COc1cnc(o1)CO       3.26348    1.090080    0.867990   1.9907   69.52 -0.2130  0.0046  0.2175  1308.5959  0.123771 -475.034080 -475.025135 -475.024191 -475.069741  30.797 -1581.768839 -1590.375752 -1599.265672 -1474.127828
31987    gdb_31988               COc1cnc([nH]1)OC       5.44402    0.893510    0.809750   2.3622   72.39 -0.1937  0.0538  0.2475  1422.4560  0.135727 -455.159950 -455.150721 -455.149777 -455.194946  32.059 -1648.482458 -1657.799712 -1667.282628 -1533.686589
31988    gdb_31989                  COc1cnc(o1)OC       4.91555    0.970900    0.842750   1.4420   68.92 -0.2067  0.0314  0.2381  1354.0346  0.123676 -475.034323 -475.025512 -475.024568 -475.068655  30.445 -1581.921324 -1590.612323 -1599.502243 -1473.446353
31989    gdb_31990               COc1[nH]c(cn1)CO       6.27738    0.836440    0.748210   3.3798   72.80 -0.1929  0.0454  0.2383  1481.9035  0.136092 -455.166588 -455.157291 -455.156347 -455.201531  32.367 -1652.647863 -1661.922446 -1671.405362 -1537.818736
31990    gdb_31991                  COc1ncc(o1)CO       4.76460    0.923360    0.812460   1.6092   68.79 -0.2226  0.0133  0.2359  1390.3979  0.124286 -475.042617 -475.033853 -475.032909 -475.076820  30.596 -1587.125883 -1595.846376 -1604.736296 -1478.569964
31991    gdb_31992                c1c(oc(n1)CN)CO       3.26030    1.016570    0.838140   2.3660   71.72 -0.2377 -0.0030  0.2348  1374.6039  0.136859 -455.160851 -455.151795 -455.150851 -455.195808  31.823 -1649.047844 -1658.473657 -1667.956573 -1534.227502
31992    gdb_31993               c1cc([nH]c1CO)CO       2.85815    1.073310    0.815870   1.4287   78.20 -0.1903  0.0358  0.2261  1391.8623  0.148034 -439.108778 -439.099523 -439.098579 -439.143708  33.442 -1764.975739 -1775.165858 -1785.241770 -1643.761081
31993    gdb_31994                  c1cc(oc1CO)CO       5.75531    0.801570    0.720530   0.1453   73.02 -0.2160  0.0091  0.2251  1516.2699  0.135625 -458.978312 -458.969342 -458.968398 -459.012954  32.074 -1695.378088 -1704.858494 -1714.341410 -1580.720271
31994    gdb_31995             c1c([nH]c(n1)CO)CO       4.39488    0.897710    0.758640   4.0816   72.72 -0.2043  0.0326  0.2369  1448.6089  0.136371 -455.166704 -455.157435 -455.156491 -455.202102  32.400 -1652.720654 -1662.012807 -1671.495723 -1538.177044
31995    gdb_31996                c1c(oc(n1)CO)CO       6.13732    0.821630    0.736510   2.3213   68.15 -0.2419 -0.0057  0.2362  1470.1564  0.123927 -475.041692 -475.032717 -475.031773 -475.076652  31.017 -1586.545437 -1595.133526 -1604.023446 -1478.464542
31996    gdb_31997                  CCc1ccc2n1CC2       2.82870    1.406430    1.014160   1.9609   88.29 -0.1875  0.0541  0.2416  1224.5964  0.172535 -366.024372 -366.015797 -366.014853 -366.058615  31.849 -1985.019300 -1997.414485 -2008.676389 -1850.514628
31997    gdb_31998                  CNc1ccc2n1CC2       3.66215    1.260780    0.961370   1.9380   85.69 -0.1642  0.0532  0.2174  1240.4036  0.161484 -382.060837 -382.052509 -382.051565 -382.094033  31.341 -1859.297244 -1870.958244 -1881.627152 -1730.512945
31998    gdb_31999                  COc1ccc2n1CC2       3.68715    1.295400    0.979320   1.0592   81.46 -0.1748  0.0598  0.2346  1204.4424  0.149013 -401.936405 -401.928246 -401.927302 -401.969613  30.234 -1793.485983 -1804.364479 -1814.440391 -1671.446778
31999    gdb_32000                  COc1cnc2n1CC2       3.85318    1.289290    0.986340   2.9622   76.66 -0.1928  0.0473  0.2401  1182.3230  0.137649 -417.993898 -417.985904 -417.984960 -418.027102  29.025 -1680.959187 -1691.052041 -1700.534957 -1565.294845
32000    gdb_32001                  COc1ncc2n1CC2       3.91843    1.296570    0.992580   2.5514   76.97 -0.1922  0.0590  0.2512  1177.3723  0.137930 -418.001781 -417.993771 -417.992827 -418.035004  28.920 -1685.905840 -1695.988655 -1705.471571 -1570.253421
32001    gdb_32002                c1cc(n2c1CC2)CO       3.09398    1.303790    0.990360   3.1424   81.34 -0.2001  0.0350  0.2351  1199.9231  0.149150 -401.943782 -401.935385 -401.934441 -401.977831  30.595 -1798.115117 -1808.844266 -1818.920178 -1676.603647
32002    gdb_32003              c1c(n2c(n1)CC2)CO       2.95396    1.421780    1.025380   2.3458   76.23 -0.2181  0.0255  0.2435  1145.4277  0.138177 -418.004342 -417.996373 -417.995429 -418.037685  29.098 -1687.512891 -1697.621433 -1707.104349 -1571.935773
32003    gdb_32004              c1c2n(c(n1)CO)CC2       2.91982    1.447710    1.033950   3.1213   76.51 -0.2143  0.0259  0.2402  1139.3504  0.138275 -418.004414 -417.996452 -417.995508 -418.038036  29.072 -1687.558071 -1697.671006 -1707.153922 -1572.156029
32004    gdb_32005               CCC1=CC=CC(=N)O1       2.78866    1.330160    0.955100   3.5549   85.75 -0.2073 -0.0416  0.1658  1246.2545  0.148541 -401.996121 -401.987776 -401.986832 -402.029502  31.440 -1830.958310 -1841.720090 -1851.796002 -1709.027664
32005    gdb_32006              CCc1cccc(=O)[nH]1       2.83884    1.256890    0.927760   4.5313   83.79 -0.2099 -0.0334  0.1765  1271.2392  0.149700 -402.034257 -402.026049 -402.025105 -402.067455  31.123 -1854.888994 -1865.736742 -1875.812654 -1732.843513
32006    gdb_32007                 CCc1cccc(=O)o1       2.80971    1.329340    0.956280   4.4496   80.29 -0.2296 -0.0533  0.1763  1227.0086  0.136389 -421.900895 -421.892710 -421.891766 -421.934216  30.423 -1783.474077 -1793.447705 -1802.930621 -1668.243344
32007    gdb_32008               CCC1=CC=NC(=N)O1       2.94305    1.331390    0.971400   4.4218   80.93 -0.2272 -0.0618  0.1655  1214.2561  0.136869 -418.047683 -418.039404 -418.038460 -418.081450  30.301 -1714.709758 -1724.623773 -1734.106689 -1599.398704
32008    gdb_32009              CCc1ccnc(=O)[nH]1       2.99670    1.252140    0.942110   6.5290   78.82 -0.2322 -0.0522  0.1800  1240.0950  0.137937 -418.085630 -418.077506 -418.076562 -418.119020  30.045 -1738.521842 -1748.533121 -1758.016037 -1622.974217
32009    gdb_32010                 CCc1ccnc(=O)o1       2.95839    1.322960    0.968820   5.9222   75.49 -0.2553 -0.0725  0.1829  1198.0387  0.124408 -437.951822 -437.943658 -437.942714 -437.985498  29.505 -1666.827056 -1675.924682 -1684.814602 -1558.196463
32010    gdb_32011               CCC1=CN=CC(=N)O1       2.85880    1.340630    0.967470   1.9002   82.10 -0.2250 -0.0664  0.1586  1218.4548  0.136700 -418.035877 -418.027633 -418.026689 -418.069311  30.440 -1707.301387 -1717.237364 -1726.720280 -1591.781373
32011    gdb_32012              CCc1cncc(=O)[nH]1       2.90965    1.263370    0.937030   4.6848   80.23 -0.2248 -0.0554  0.1693  1244.1396  0.137803 -418.075920 -418.067823 -418.066879 -418.109069  30.190 -1732.428730 -1742.456951 -1751.939867 -1616.729875
32012    gdb_32013                 CCc1cncc(=O)o1       2.88037    1.332630    0.965840   3.5722   76.71 -0.2464 -0.0777  0.1687  1200.9124  0.124448 -437.940858 -437.932778 -437.931834 -437.974152  29.502 -1659.947048 -1669.097384 -1677.987304 -1551.076746
32013    gdb_32014               CCC1=NC=CC(=N)O1       2.87369    1.349450    0.976840   2.1052   80.21 -0.2322 -0.0512  0.1810  1210.9169  0.136939 -418.056106 -418.047861 -418.046917 -418.089698  30.388 -1719.995266 -1729.930616 -1739.413532 -1604.574398
32014    gdb_32015              CCc1[nH]c(=O)ccn1       3.72502    1.143100    0.884180   3.0129   78.39 -0.2387 -0.0424  0.1963  1284.2861  0.137907 -418.092697 -418.084549 -418.083604 -418.126140  30.091 -1742.956448 -1752.952667 -1762.434955 -1627.442081
32015    gdb_32016                 CCc1nccc(=O)o1       3.70909    1.177930    0.903890   2.7862   74.84 -0.2587 -0.0631  0.1956  1250.6741  0.124487 -437.960437 -437.952316 -437.951372 -437.993748  29.534 -1672.233046 -1681.357655 -1690.247575 -1563.373413
32016    gdb_32017               CCC1=NC=NC(=N)N1       3.90538    1.152660    0.899810   3.4306   78.96 -0.2303 -0.0520  0.1783  1271.7115  0.138469 -414.246597 -414.238335 -414.237391 -414.280568  30.080 -1678.654973 -1688.579028 -1698.061944 -1563.111741
32017    gdb_32018               CCC1=NC=NC(=N)O1       3.88725    1.187930    0.920120   2.7616   75.16 -0.2554 -0.0710  0.1844  1237.6315  0.125079 -434.111403 -434.103208 -434.102263 -434.145099  29.353 -1606.090460 -1615.168005 -1624.057298 -1497.112227
32018    gdb_32019              CCc1[nH]c(=O)ncn1       3.93060    1.147940    0.898260   5.2577   73.22 -0.2630 -0.0614  0.2016  1252.0213  0.126131 -434.147280 -434.139200 -434.138255 -434.181021  29.052 -1628.603601 -1637.753309 -1646.642602 -1519.653606
32019    gdb_32020                 CCc1ncnc(=O)o1       3.91685    1.180700    0.917410   4.4046   69.76 -0.2859 -0.0826  0.2033  1219.8930  0.112592 -454.014243 -454.006154 -454.005209 -454.047863  28.587 -1557.392624 -1565.648133 -1573.944429 -1455.104265
32020    gdb_32021               CNC1=CC=CC(=N)O1       2.78848    1.436810    0.955950   5.0690   85.59 -0.1812 -0.0206  0.1606  1200.2546  0.136882 -418.043925 -418.035401 -418.034457 -418.077409  31.586 -1712.351579 -1722.111854 -1731.594770 -1596.862940
32021    gdb_32022                 CNc1cccc(=O)o1       2.81097    1.430080    0.954280   5.5425   80.37 -0.1963 -0.0302  0.1661  1184.1418  0.124661 -437.951957 -437.943527 -437.942583 -437.985462  30.700 -1666.911770 -1675.842478 -1684.732398 -1558.173873
32022    gdb_32023               CNC1=CC=NC(=N)O1       2.95519    1.430650    0.970250   5.8649   80.64 -0.2018 -0.0333  0.1685  1170.4426  0.125453 -434.102329 -434.093864 -434.092920 -434.136281  30.354 -1600.396444 -1609.304561 -1618.194481 -1491.578853
32023    gdb_32024              CNc1ccnc(=O)[nH]1       2.98109    1.351000    0.935190   8.4733   77.54 -0.2093 -0.0242  0.1851  1197.8804  0.126037 -434.135724 -434.127221 -434.126277 -434.170419  30.439 -1621.352107 -1630.236379 -1639.126299 -1513.000755
32024    gdb_32025                 CNc1ccnc(=O)o1       2.97560    1.406640    0.961050   7.5087   75.16 -0.2232 -0.0435  0.1796  1160.7198  0.112811 -454.009089 -454.000647 -453.999703 -454.043130  29.821 -1554.158443 -1562.192441 -1570.489365 -1452.134265
32025    gdb_32026               CNC1=CN=CC(=N)O1       2.86262    1.446020    0.968060   3.6293   83.00 -0.1936 -0.0452  0.1484  1173.0894  0.125087 -434.084551 -434.076139 -434.075195 -434.118117  30.510 -1589.240589 -1598.181964 -1607.071884 -1480.180779
32026    gdb_32027              CNc1cncc(=O)[nH]1       2.89617    1.360760    0.933010   6.6092   79.74 -0.1982 -0.0356  0.1626  1200.9968  0.126092 -434.120653 -434.112457 -434.111513 -434.153664  30.346 -1611.894918 -1620.971836 -1629.861756 -1502.486842
32027    gdb_32028                 CNc1cncc(=O)o1       2.88395    1.433310    0.963860   5.5828   77.66 -0.2082 -0.0554  0.1527  1157.8958  0.112675 -453.991531 -453.983213 -453.982269 -454.025080  29.732 -1543.140640 -1551.252449 -1559.549373 -1440.807727
32028    gdb_32029               CNC1=NC=CC(=N)O1       3.72291    1.226580    0.928210   4.0085   79.81 -0.2088 -0.0277  0.1811  1220.7437  0.125611 -434.113775 -434.105324 -434.104380 -434.147620  30.350 -1607.578912 -1616.495814 -1625.385734 -1498.694177
32029    gdb_32030              CNc1[nH]c(=O)ccn1       3.81328    1.180310    0.906990   4.6238   77.21 -0.2170 -0.0222  0.1948  1235.0611  0.126624 -434.145569 -434.137289 -434.136345 -434.178710  30.192 -1627.529933 -1636.554140 -1645.444060 -1518.203432
32030    gdb_32031                 CNc1nccc(=O)o1       3.78015    1.218530    0.926970   4.1181   74.33 -0.2268 -0.0401  0.1866  1202.3941  0.113502 -454.019619 -454.011340 -454.010396 -454.053586  29.284 -1560.766113 -1568.902394 -1577.199318 -1458.695499
32031    gdb_32032               CNC1=NC=NC(=N)O1       3.95523    1.229060    0.943280   4.5264   74.85 -0.2341 -0.0416  0.1925  1190.1970  0.114559 -450.173857 -450.165687 -450.164743 -450.207710  28.746 -1496.676736 -1504.880789 -1513.177713 -1394.174396
32032    gdb_32033              CNc1[nH]c(=O)ncn1       4.02555    1.179650    0.917610   7.1285   72.47 -0.2446 -0.0334  0.2112  1207.5453  0.114992 -450.204167 -450.195913 -450.194968 -450.238658  28.967 -1515.696534 -1523.847876 -1532.144172 -1413.594544
32033    gdb_32034                 CNc1ncnc(=O)o1       3.99445    1.216940    0.938300   6.2617   69.38 -0.2583 -0.0536  0.2047  1174.5814  0.102078 -470.078217 -470.070172 -470.069227 -470.111783  28.032 -1448.932714 -1456.326652 -1464.029953 -1352.987843
32034    gdb_32035               COC1=CC=CC(=N)O1       2.81967    1.476690    0.975130   3.0907   79.85 -0.1959 -0.0310  0.1649  1161.7770  0.124628 -437.916695 -437.908597 -437.907652 -437.949726  29.981 -1644.784548 -1653.923589 -1662.812881 -1535.749211
32035    gdb_32036              COc1cccc(=O)[nH]1       2.85945    1.388810    0.940440   4.2365   77.58 -0.2004 -0.0227  0.1778  1190.2610  0.125760 -437.950021 -437.942142 -437.941198 -437.982685  29.656 -1665.696913 -1674.973378 -1683.863298 -1556.431280
32036    gdb_32037                 COc1cccc(=O)o1       2.84334    1.469720    0.974870   3.3883   74.64 -0.2144 -0.0428  0.1716  1144.7869  0.112518 -457.824272 -457.816351 -457.815407 -457.857067  29.009 -1599.059222 -1607.420779 -1615.717703 -1496.613358
32037    gdb_32038               COC1=CC=NC(=N)O1       2.98491    1.473930    0.992910   3.5796   75.06 -0.2178 -0.0476  0.1703  1130.0581  0.113198 -453.973177 -453.965233 -453.964289 -454.006218  28.731 -1531.623340 -1539.969837 -1548.266761 -1428.971652
32038    gdb_32039              COc1ccnc(=O)[nH]1       3.02359    1.381680    0.954150   6.5074   72.61 -0.2248 -0.0387  0.1861  1159.8147  0.114091 -454.004159 -453.996412 -453.995468 -454.036765  28.551 -1551.064824 -1559.534940 -1567.831864 -1448.140170
32039    gdb_32040                 COc1ccnc(=O)o1       3.01084    1.440800    0.980530   5.1627   69.96 -0.2417 -0.0590  0.1827  1123.1333  0.100399 -473.879689 -473.871687 -473.870743 -473.912706  28.426 -1485.229717 -1492.651266 -1500.355194 -1389.300533
32040    gdb_32041               COC1=CN=CC(=N)N1       2.90870    1.402350    0.951970   3.5570   80.29 -0.1928 -0.0379  0.1549  1181.9782  0.125944 -434.086651 -434.078667 -434.077723 -434.119504  29.845 -1590.558357 -1599.768307 -1608.658227 -1481.051134
32041    gdb_32042               COC1=CN=CC(=N)O1       2.89389    1.477950    0.984430   4.0480   76.57 -0.2112 -0.0551  0.1560  1136.4500  0.112662 -453.957465 -453.949453 -453.948509 -453.990593  29.023 -1521.763918 -1530.067745 -1538.364669 -1419.166824
32042    gdb_32043              COc1cncc(=O)[nH]1       2.93364    1.392690    0.950140   5.1509   74.49 -0.2137 -0.0468  0.1669  1163.9774  0.113767 -453.990133 -453.982357 -453.981412 -454.022804  28.722 -1542.263382 -1550.715301 -1559.011598 -1439.379517
32043    gdb_32044                 COc1cncc(=O)o1       2.91440    1.474350    0.985170   3.4978   71.71 -0.2282 -0.0689  0.1593  1118.7021  0.100502 -473.862391 -473.854580 -473.853636 -473.895196  28.065 -1474.375066 -1481.916469 -1489.620397 -1378.312851
32044    gdb_32045               COC1=NC=CC(=N)N1       3.79102    1.226800    0.932310   2.2720   77.60 -0.2096 -0.0236  0.1860  1211.6543  0.126991 -434.118491 -434.110608 -434.109664 -434.151097  29.324 -1610.538244 -1619.811572 -1628.701492 -1500.876026
32045    gdb_32046               COC1=NC=CC(=N)O1       3.77988    1.264940    0.953470   3.0687   74.13 -0.2269 -0.0403  0.1866  1176.7739  0.113689 -453.984261 -453.976451 -453.975506 -454.016892  28.536 -1538.578649 -1547.009233 -1555.305529 -1435.669683
32046    gdb_32047              COc1[nH]c(=O)ccn1       3.83314    1.218120    0.929790   3.8132   71.83 -0.2343 -0.0325  0.2018  1192.2700  0.114712 -454.022071 -454.014357 -454.013413 -454.054579  28.291 -1562.304765 -1570.795589 -1579.092513 -1459.318615
32047    gdb_32048                 COc1nccc(=O)o1       3.84173    1.256400    0.952470   4.1270   68.65 -0.2499 -0.0542  0.1957  1158.3878  0.101458 -473.888318 -473.880645 -473.879701 -473.920868  27.595 -1490.644492 -1498.272491 -1505.976419 -1394.422262
32048    gdb_32049               COC1=NC=NC(=N)N1       4.03047    1.228500    0.947150   4.0242   72.57 -0.2299 -0.0389  0.1911  1179.3505  0.115385 -450.177628 -450.169836 -450.168891 -450.210356  28.215 -1499.043072 -1507.484323 -1515.780620 -1395.834785
32049    gdb_32050               COC1=NC=NC(=N)O1       4.02973    1.269670    0.971410   4.0210   69.02 -0.2522 -0.0582  0.1940  1144.2903  0.102205 -470.041017 -470.033309 -470.032365 -470.073848  27.320 -1425.589379 -1433.194788 -1440.898716 -1329.183289
32050    gdb_32051              COc1[nH]c(=O)ncn1       4.05783    1.222850    0.945290   5.8341   66.84 -0.2636 -0.0485  0.2151  1160.1392  0.103031 -470.078368 -470.070742 -470.069798 -470.110994  27.211 -1449.027468 -1456.684332 -1464.388260 -1352.492738
32051    gdb_32052                 COc1ncnc(=O)o1       4.06734    1.257410    0.966350   5.4999   63.69 -0.2836 -0.0710  0.2126  1128.7110  0.089638 -489.944718 -489.937077 -489.936133 -489.977496  26.661 -1377.431828 -1384.190728 -1391.301660 -1287.730044
32052    gdb_32053               OCC1=CC=CC(=N)O1       3.52288    1.163170    0.883390   2.7184   78.10 -0.2122 -0.0459  0.1663  1251.3761  0.125156 -437.914708 -437.906709 -437.905764 -437.947542  30.068 -1643.537687 -1652.738852 -1661.628144 -1534.378732
32053    gdb_32054            c1cc([nH]c(=O)c1)CO       3.60700    1.130060    0.865140   4.8228   76.45 -0.2099 -0.0333  0.1766  1263.8641  0.125750 -437.951428 -437.943250 -437.942306 -437.985092  30.039 -1666.579818 -1675.668658 -1684.558578 -1557.941695
32054    gdb_32055               c1cc(oc(=O)c1)CO       3.56793    1.158060    0.883200   3.8584   72.51 -0.2342 -0.0576  0.1766  1232.0299  0.112962 -457.819382 -457.811537 -457.810592 -457.852126  29.093 -1595.990703 -1604.399951 -1612.696247 -1493.512836
32055    gdb_32056               OCC1=CC=NC(=N)O1       3.74839    1.164740    0.897370   3.7700   73.21 -0.2319 -0.0658  0.1661  1220.0503  0.113374 -453.965797 -453.957852 -453.956908 -453.998967  29.002 -1526.992323 -1535.338193 -1543.635117 -1424.421585
32056    gdb_32057              c1cnc(=O)[nH]c1CO       3.81209    1.132870    0.878140   7.0312   71.58 -0.2323 -0.0524  0.1799  1231.7918  0.113953 -454.002541 -453.994478 -453.993534 -454.036145  28.975 -1550.049514 -1558.321338 -1566.618262 -1447.751114
32057    gdb_32058                 c1cnc(=O)oc1CO       3.77351    1.156880    0.894150   5.1656   67.76 -0.2598 -0.0766  0.1832  1202.9519  0.100907 -473.869796 -473.861975 -473.861031 -473.902809  28.221 -1479.021770 -1486.556898 -1494.260826 -1383.090077
32058    gdb_32059               OCC1=CN=CC(=N)N1       3.63231    1.141820    0.878720   1.9799   78.59 -0.2062 -0.0524  0.1538  1254.9958  0.126482 -434.090666 -434.082690 -434.081746 -434.123512  29.953 -1593.077806 -1602.292776 -1611.182696 -1483.566190
32059    gdb_32060               OCC1=CN=CC(=N)O1       2.88289    1.365210    0.964900   1.3983   74.11 -0.2354 -0.0757  0.1597  1163.0375  0.113433 -453.953630 -453.945731 -453.944787 -453.986693  28.981 -1519.357421 -1527.732156 -1536.029080 -1416.719539
32060    gdb_32061            c1c([nH]c(=O)cn1)CO       3.69914    1.143780    0.878450   5.4651   72.91 -0.2249 -0.0555  0.1694  1232.4168  0.113785 -453.992023 -453.983930 -453.982986 -454.025904  29.133 -1543.449374 -1551.702373 -1559.999297 -1441.324795
32061    gdb_32062               c1c(oc(=O)cn1)CO       3.64949    1.172390    0.896280   2.7821   68.88 -0.2514 -0.0822  0.1692  1201.2262  0.101006 -473.858177 -473.850432 -473.849488 -473.890929  28.172 -1471.730743 -1479.313562 -1487.017490 -1375.635270
32062    gdb_32063               OCC1=NC=CC(=N)N1       3.78588    1.164600    0.895600   1.2571   76.81 -0.2243 -0.0459  0.1784  1233.8120  0.126837 -434.111490 -434.103637 -434.102692 -434.144341  29.454 -1606.145054 -1615.437207 -1624.326499 -1496.636575
32063    gdb_32064               OCC1=NC=CC(=N)O1       3.75028    1.195780    0.911800   0.5078   73.07 -0.2452 -0.0624  0.1828  1202.4833  0.113329 -453.977537 -453.969650 -453.968705 -454.010402  28.971 -1534.359279 -1542.741544 -1551.037841 -1431.597150
32064    gdb_32065              c1cnc([nH]c1=O)CO       3.82747    1.156260    0.892940   0.6467   71.12 -0.2523 -0.0546  0.1977  1214.5441  0.114533 -454.014497 -454.006800 -454.005855 -454.047271  28.443 -1557.552012 -1566.053504 -1574.349800 -1454.732779
32065    gdb_32066                 c1cnc(oc1=O)CO       3.80135    1.189780    0.911280   2.2767   67.62 -0.2711 -0.0756  0.1956  1183.4064  0.101066 -473.880668 -473.872897 -473.871952 -473.913534  28.052 -1485.844048 -1493.410552 -1501.113852 -1389.820111
32066    gdb_32067               OCC1=NC=NC(=N)N1       4.01191    1.166700    0.908970   1.0248   71.76 -0.2440 -0.0641  0.1799  1202.1137  0.115048 -450.167799 -450.159993 -450.159049 -450.200923  28.451 -1492.875286 -1501.307752 -1509.604676 -1389.915492
32067    gdb_32068               OCC1=NC=NC(=N)O1       3.98332    1.200820    0.927970   1.5230   68.04 -0.2690 -0.0832  0.1858  1170.3989  0.101572 -470.030915 -470.023056 -470.022112 -470.064186  27.904 -1419.250283 -1426.760938 -1434.464866 -1323.120297
32068    gdb_32069            c1nc([nH]c(=O)n1)CO       4.03954    1.160800    0.906780   2.8366   66.13 -0.2777 -0.0739  0.2038  1183.1731  0.102635 -470.067771 -470.060107 -470.059163 -470.100822  27.491 -1442.377755 -1450.010774 -1457.714702 -1346.109716
32069    gdb_32070               c1nc(oc(=O)n1)CO       4.01552    1.191550    0.924140   2.3860   62.77 -0.2932 -0.0954  0.1977  1153.8211  0.088995 -489.933284 -489.925482 -489.924538 -489.966618  27.215 -1370.256890 -1376.914761 -1384.025693 -1280.904001
32070    gdb_32071                  Cc1cccc(c1)CO       2.68638    1.229220    0.866550   1.3457   86.58 -0.2358 -0.0018  0.2340  1338.8963  0.160286 -385.961033 -385.952158 -385.951214 -385.995819  32.690 -1957.544446 -1968.862826 -1979.531734 -1830.118076
32071    gdb_32072                  Cc1cc(ccn1)CO       2.84213    1.224570    0.873990   1.4878   82.04 -0.2480 -0.0216  0.2264  1308.8110  0.148643 -402.011831 -402.003142 -402.002198 -402.046131  31.651 -1840.816477 -1851.362393 -1861.438305 -1719.462511
32072    gdb_32073                  Cc1cc(cnc1)CO       2.76790    1.229300    0.876830   1.4542   82.08 -0.2482 -0.0240  0.2242  1310.8427  0.148803 -402.008809 -402.000091 -401.999147 -402.043331  31.576 -1838.920145 -1849.447863 -1859.523775 -1717.705486
32073    gdb_32074                  Cc1ccnc(c1)CO       2.75805    1.275400    0.881660   1.0971   82.34 -0.2438 -0.0140  0.2298  1299.7297  0.148287 -402.011847 -402.002956 -402.002012 -402.046648  31.904 -1840.826517 -1851.245676 -1861.321588 -1719.786933
32074    gdb_32075                  Cc1cc(ncn1)CO       2.94460    1.262820    0.893580   2.4789   77.69 -0.2446 -0.0300  0.2146  1268.5863  0.136522 -418.066455 -418.057695 -418.056751 -418.101022  30.959 -1726.489357 -1736.101540 -1745.584456 -1611.680310
32075    gdb_32076                  Cc1cccc(n1)CO       3.47724    1.133670    0.864100   0.3357   82.57 -0.2393 -0.0162  0.2231  1324.5745  0.148132 -402.013428 -402.004533 -402.003589 -402.048150  32.011 -1841.818609 -1852.235258 -1862.311170 -1720.729452
32076    gdb_32077                  Cc1nccc(n1)CO       3.71226    1.130620    0.876070   2.2897   77.78 -0.2408 -0.0300  0.2107  1292.8585  0.136374 -418.066878 -418.058105 -418.057161 -418.101569  31.028 -1726.754793 -1736.358819 -1745.841735 -1612.023558
32077    gdb_32078                  Cc1cncc(n1)CO       3.58055    1.144730    0.876850   2.0971   78.69 -0.2377 -0.0418  0.1959  1293.7379  0.136278 -418.057469 -418.048690 -418.047746 -418.092037  31.078 -1720.850561 -1730.450821 -1739.933737 -1606.042142
32078    gdb_32079                  Cc1ccnc(n1)CO       3.69942    1.156120    0.890520   4.1691   78.05 -0.2516 -0.0455  0.2062  1276.5257  0.136634 -418.070868 -418.062310 -418.061366 -418.105398  30.619 -1729.258554 -1738.997494 -1748.480410 -1614.426290
32079    gdb_32080                  Cc1ncnc(n1)CO       3.94549    1.154290    0.902970   2.1705   73.20 -0.2657 -0.0534  0.2123  1245.7645  0.124824 -434.126277 -434.117791 -434.116847 -434.160666  29.736 -1615.424029 -1624.318969 -1633.208889 -1506.880660
32080    gdb_32081                  CCc1cccc(c1)C       2.88055    1.139580    0.879040   0.2932   94.22 -0.2305  0.0064  0.2369  1403.8861  0.183522 -350.040171 -350.030964 -350.030020 -350.075407  34.103 -2143.537486 -2156.425266 -2168.280166 -2003.278557
32081    gdb_32082                  CCc1cccc(n1)C       2.71079    1.269220    0.925270   1.3444   90.03 -0.2414 -0.0175  0.2239  1328.2618  0.171820 -366.093711 -366.084651 -366.083706 -366.128796  33.140 -2028.530147 -2040.620990 -2051.882266 -1894.553837
32082    gdb_32083                  CCc1cccc(c1)N       2.93757    1.149190    0.886160   1.4970   91.62 -0.1968  0.0101  0.2069  1363.7091  0.172910 -366.090998 -366.082214 -366.081270 -366.124844  33.970 -2026.827715 -2039.091751 -2050.353655 -1892.073922
32083    gdb_32084                  CCc1cccc(c1)O       2.95140    1.149400    0.886450   1.4797   86.55 -0.2154  0.0029  0.2184  1339.4851  0.160600 -385.969410 -385.960933 -385.959988 -386.002945  32.622 -1962.801089 -1974.369217 -1985.037498 -1834.589705
32084    gdb_32085                  CCc1cccc(n1)O       2.80065    1.282640    0.935640   1.0421   82.65 -0.2280 -0.0180  0.2100  1264.8048  0.149533 -402.033884 -402.025732 -402.024787 -402.067137  31.087 -1854.654933 -1865.537821 -1875.613106 -1732.643965
32085    gdb_32086                  CCc1ccnc(c1)C       3.06349    1.133250    0.891550   2.1998   89.74 -0.2443 -0.0157  0.2286  1371.8789  0.171940 -366.091655 -366.082607 -366.081662 -366.126694  33.033 -2027.239988 -2039.338362 -2050.599638 -1893.234814
32086    gdb_32087                  CCc1ccnc(n1)C       2.87165    1.261740    0.937760   1.7340   85.18 -0.2400 -0.0310  0.2090  1297.2736  0.160026 -382.147338 -382.138342 -382.137398 -382.182795  32.172 -1913.577400 -1924.819224 -1935.488132 -1786.211899
32087    gdb_32088                  CCc1ccnc(n1)N       2.96202    1.272640    0.948820   0.8048   82.77 -0.2223 -0.0233  0.1989  1255.9411  0.149961 -398.210557 -398.202092 -398.201148 -398.244200  31.845 -1804.643720 -1815.329571 -1825.405483 -1682.517291
32088    gdb_32089                  CCc1ccnc(c1)O       3.23017    1.133410    0.900060   1.5187   82.24 -0.2303 -0.0162  0.2141  1308.9089  0.149536 -402.031833 -402.023617 -402.022673 -402.065599  31.041 -1853.367912 -1864.210640 -1874.286552 -1731.678856
32089    gdb_32090                  CCc1ccnc(n1)O       3.00041    1.270910    0.950290   2.1773   77.75 -0.2510 -0.0362  0.2147  1235.0170  0.138068 -418.088125 -418.080113 -418.079169 -418.121501  29.870 -1740.087477 -1750.169037 -1759.651953 -1624.531067
32090    gdb_32091                  CCc1cc(cnc1)C       2.94533    1.150940    0.890870   2.4696   89.75 -0.2429 -0.0182  0.2247  1372.9404  0.172061 -366.088499 -366.079443 -366.078499 -366.123498  32.988 -2025.259570 -2037.352923 -2048.614827 -1891.229295
32091    gdb_32092                  CCc1cncc(n1)C       2.77819    1.274460    0.933520   0.8386   86.07 -0.2384 -0.0431  0.1954  1301.9350  0.160000 -382.138854 -382.129921 -382.128977 -382.173737  32.190 -1908.253614 -1919.534971 -1930.203879 -1780.527922
32092    gdb_32093                  CCc1cc(cnc1)N       2.99462    1.163150    0.898260   3.1066   87.47 -0.2089 -0.0111  0.1977  1332.4562  0.161431 -382.138693 -382.130072 -382.129128 -382.172257  32.844 -1908.152585 -1919.629725 -1930.298633 -1779.599209
32093    gdb_32094                  CCc1cncc(n1)N       2.84582    1.288340    0.942740   1.9991   84.04 -0.2189 -0.0323  0.1866  1261.6823  0.149584 -398.196251 -398.187789 -398.186845 -398.229760  31.954 -1795.666577 -1806.354310 -1816.430222 -1673.456061
32094    gdb_32095                  CCc1cc(cnc1)O       3.01334    1.161890    0.898060   3.5495   82.49 -0.2283 -0.0188  0.2094  1309.1889  0.149032 -402.015745 -402.007402 -402.006458 -402.049166  31.524 -1843.272547 -1854.035581 -1864.111493 -1721.367001
32095    gdb_32096                  CCc1cncc(n1)O       2.87121    1.287080    0.944450   1.9322   78.99 -0.2408 -0.0429  0.1979  1238.7993  0.137602 -418.077091 -418.069035 -418.068091 -418.110328  30.166 -1733.163543 -1743.217492 -1752.700408 -1617.519909
32096    gdb_32097                  CCc1cc(ccn1)C       3.21378    1.120380    0.889610   2.1545   90.01 -0.2448 -0.0154  0.2294  1375.6967  0.171988 -366.092037 -366.082983 -366.082039 -366.127195  33.020 -2027.479696 -2039.574305 -2050.836209 -1893.549196
32097    gdb_32098                  CCc1nccc(n1)C       3.00630    1.226610    0.942490   1.8020   85.25 -0.2404 -0.0311  0.2092  1302.7024  0.160052 -382.147254 -382.138258 -382.137314 -382.183047  32.155 -1913.524690 -1924.766513 -1935.435421 -1786.370031
32098    gdb_32099                  CCc1nccc(n1)N       3.01385    1.257270    0.956700   3.1032   82.76 -0.2314 -0.0140  0.2173  1256.4265  0.149856 -398.208247 -398.199748 -398.198804 -398.242075  31.914 -1803.194175 -1813.858690 -1823.934602 -1681.183835
32099    gdb_32100                  CCc1cc(ccn1)O       3.31949    1.127390    0.895830   2.3991   82.37 -0.2452 -0.0042  0.2410  1311.1166  0.149235 -402.022894 -402.014632 -402.013688 -402.056295  31.363 -1847.758609 -1858.572471 -1868.648383 -1725.840513
32100    gdb_32101                  CCc1nccc(n1)O       3.02083    1.261210    0.958430   0.9119   77.79 -0.2524 -0.0264  0.2260  1232.6825  0.137975 -418.088866 -418.080825 -418.079881 -418.122381  29.950 -1740.552461 -1750.615823 -1760.098739 -1625.083275
32101    gdb_32102                  CCc1cc(ncn1)C       3.43228    1.117580    0.902700   2.3473   85.27 -0.2440 -0.0311  0.2129  1343.2623  0.160275 -382.146786 -382.137860 -382.136916 -382.181665  32.070 -1913.231015 -1924.516765 -1935.185673 -1785.502813
32102    gdb_32103                  CCc1ncnc(n1)C       3.12606    1.237160    0.960460   0.7386   80.17 -0.2591 -0.0403  0.2188  1267.0360  0.148362 -398.203805 -398.194864 -398.193920 -398.239927  31.179 -1800.406780 -1810.793936 -1820.869848 -1679.835945
32103    gdb_32104                  CCc1cc(ncn1)N       3.53011    1.129930    0.911160   3.2808   82.81 -0.2331 -0.0130  0.2201  1299.7491  0.150016 -398.207818 -398.199360 -398.198416 -398.241253  31.848 -1802.924973 -1813.615217 -1823.691129 -1680.668022
32104    gdb_32105                  CCc1ncnc(n1)N       3.39663    1.216540    0.961060   2.1506   77.75 -0.2493 -0.0277  0.2216  1234.1120  0.138105 -414.271229 -414.262582 -414.261638 -414.305592  31.053 -1694.111775 -1703.794239 -1713.277155 -1578.814527
32105    gdb_32106                  CCc1cc(ncn1)O       3.56507    1.129880    0.913400   1.0898   77.82 -0.2560 -0.0251  0.2310  1275.8656  0.138115 -418.088354 -418.080345 -418.079401 -418.121560  29.892 -1740.231177 -1750.314619 -1759.797535 -1624.568090
32106    gdb_32107                  CCc1ncnc(n1)O       3.38199    1.222690    0.964500   2.0563   72.68 -0.2711 -0.0440  0.2272  1210.2543  0.126548 -434.146011 -434.138104 -434.137160 -434.179633  28.757 -1627.807292 -1637.065559 -1645.955479 -1518.782623
32107    gdb_32108                  Cc1cccc(c1)NC       3.51891    1.091680    0.843870   1.6007   93.23 -0.1879  0.0153  0.2032  1400.8302  0.172213 -366.084163 -366.075042 -366.074098 -366.118573  34.071 -2022.538691 -2034.591256 -2045.853160 -1888.138813
32108    gdb_32109                  CNc1cccc(c1)N       3.58492    1.101510    0.849910   1.4893   90.23 -0.1815  0.0214  0.2030  1359.6052  0.161645 -382.134863 -382.126174 -382.125230 -382.167776  33.915 -1905.749226 -1917.183695 -1927.852603 -1776.787341
32109    gdb_32110                  CNc1cccc(c1)O       3.61379    1.101240    0.850440   0.9347   85.39 -0.1893  0.0157  0.2050  1335.4778  0.149181 -402.013899 -402.005449 -402.004504 -402.046685  32.714 -1842.114165 -1852.810056 -1862.885341 -1719.810151
32110    gdb_32111                  CNc1cccc(n1)O       3.55527    1.175940    0.889790   2.4530   81.72 -0.1953 -0.0007  0.1946  1272.8996  0.138160 -418.085102 -418.076902 -418.075958 -418.117905  31.140 -1738.190517 -1748.154105 -1757.637021 -1622.274545
32111    gdb_32112                  Cc1nccc(n1)NC       3.69083    1.158020    0.891240   3.4923   84.40 -0.2195 -0.0095  0.2100  1309.0426  0.148789 -398.202986 -398.193881 -398.192937 -398.238332  32.128 -1799.892850 -1810.177095 -1820.253007 -1678.835069
32112    gdb_32113                  CNc1ccnc(c1)O       3.88901    1.101810    0.864040   3.2022   80.96 -0.2126  0.0032  0.2158  1300.8509  0.138204 -418.079842 -418.071586 -418.070641 -418.112704  31.184 -1734.889820 -1744.818267 -1754.300556 -1619.010871
32113    gdb_32114                  CNc1ccnc(n1)O       3.85057    1.169880    0.902380   3.2885   76.60 -0.2207 -0.0117  0.2090  1242.8285  0.126905 -434.144617 -434.136530 -434.135586 -434.177705  29.800 -1626.932544 -1636.077860 -1644.967780 -1517.572786
32114    gdb_32115                  Cc1cc(cnc1)NC       3.62737    1.103630    0.857060   3.4093   89.10 -0.2001 -0.0105  0.1897  1367.9417  0.160659 -382.131765 -382.122751 -382.121806 -382.166289  32.972 -1903.805203 -1915.035731 -1925.704012 -1775.854235
32115    gdb_32116                  Cc1cncc(n1)NC       3.55605    1.172440    0.892480   2.3235   85.97 -0.2080 -0.0295  0.1785  1309.3956  0.148685 -398.190011 -398.181071 -398.180126 -398.224207  32.168 -1791.750921 -1802.138705 -1812.213989 -1669.971504
32116    gdb_32117                  CNc1cc(cnc1)N       3.70246    1.113150    0.863090   3.4921   86.43 -0.1911 -0.0008  0.1903  1326.9831  0.150085 -398.181988 -398.173434 -398.172489 -398.214858  32.806 -1786.716416 -1797.346418 -1807.421703 -1664.104922
32117    gdb_32118                  CNc1cncc(n1)N       3.63342    1.186200    0.900890   2.6256   83.55 -0.1936 -0.0161  0.1776  1267.1727  0.138249 -414.247118 -414.238622 -414.237677 -414.280183  31.940 -1678.981906 -1688.759123 -1698.241412 -1562.870150
32118    gdb_32119                  CNc1cc(cnc1)O       3.73006    1.113120    0.863620   2.2129   81.53 -0.2000 -0.0074  0.1926  1302.9330  0.137648 -418.060396 -418.052096 -418.051151 -418.093132  31.547 -1722.687280 -1732.588117 -1742.070406 -1606.729264
32119    gdb_32120                  CNc1cncc(n1)O       3.65843    1.186680    0.901860   3.6757   78.45 -0.2058 -0.0258  0.1800  1243.1039  0.126170 -434.128136 -434.119985 -434.119041 -434.161073  30.267 -1616.590568 -1625.695724 -1634.585644 -1507.136056
32120    gdb_32121                  Cc1ccnc(n1)NC       3.67227    1.182230    0.904670   0.5579   84.84 -0.2105 -0.0204  0.1901  1296.5440  0.148797 -398.205407 -398.196245 -398.195301 -398.241091  32.091 -1801.412049 -1811.660526 -1821.736438 -1680.566366
32121    gdb_32122                  CNc1nccc(n1)N       3.75634    1.196490    0.913540   2.0512   82.06 -0.2021 -0.0003  0.2018  1253.8333  0.138681 -414.265940 -414.257346 -414.256402 -414.299412  31.790 -1690.792880 -1700.508602 -1709.991518 -1574.936521
32122    gdb_32123                  CNc1cc(ccn1)O       2.92449    1.285650    0.899300   3.0045   81.07 -0.2009  0.0055  0.2065  1255.3669  0.137816 -418.074481 -418.066177 -418.065233 -418.107430  31.384 -1731.525744 -1741.424071 -1750.906987 -1615.701388
32123    gdb_32124                  CNc1nccc(n1)O       3.78344    1.197190    0.914930   1.6498   77.01 -0.2132 -0.0112  0.2021  1229.4082  0.126707 -434.147038 -434.138843 -434.137898 -434.180349  29.949 -1628.451743 -1637.529289 -1646.418581 -1519.231919
32124    gdb_32125                  Cc1cc(ncn1)NC       3.01601    1.268170    0.902820   3.7184   84.03 -0.2211 -0.0098  0.2113  1286.7775  0.149059 -398.202363 -398.193352 -398.192408 -398.236954  32.026 -1799.501912 -1809.845143 -1819.921055 -1677.970361
32125    gdb_32126                  Cc1ncnc(n1)NC       3.92101    1.180870    0.917960   2.4312   79.55 -0.2371 -0.0245  0.2127  1264.7499  0.137538 -414.266136 -414.257203 -414.256258 -414.301114  30.887 -1690.915872 -1700.418868 -1709.901157 -1576.004541
32126    gdb_32127                  CNc1cc(ncn1)N       3.11292    1.277220    0.911350   3.7043   81.09 -0.2138  0.0084  0.2222  1246.5800  0.138681 -414.262469 -414.253844 -414.252900 -414.296403  31.789 -1688.614796 -1698.311065 -1707.793981 -1573.048346
32127    gdb_32128                  CNc1ncnc(n1)N       4.00290    1.194810    0.925710   2.2964   77.18 -0.2274 -0.0068  0.2207  1223.6641  0.127406 -430.332122 -430.323579 -430.322634 -430.366249  30.534 -1583.718509 -1592.577054 -1601.466346 -1474.650543
32128    gdb_32129                  CNc1cc(ncn1)O       3.14852    1.277850    0.914180   2.5057   76.33 -0.2229 -0.0022  0.2208  1223.1666  0.126832 -434.144111 -434.135967 -434.135023 -434.177334  29.896 -1626.615025 -1635.724573 -1644.614493 -1517.339980
32129    gdb_32130                  CNc1ncnc(n1)O       4.07088    1.190670    0.926610   1.6344   72.30 -0.2400 -0.0212  0.2188  1202.3958  0.115736 -450.208938 -450.200999 -450.200055 -450.242507  28.332 -1518.690379 -1527.039386 -1535.336310 -1416.009827
32130    gdb_32131                  Cc1cccc(c1)OC       3.54417    1.120510    0.860540   0.9075   88.05 -0.2122  0.0083  0.2205  1359.7534  0.160002 -385.958648 -385.949912 -385.948968 -385.992743  32.464 -1956.047837 -1967.453441 -1978.122349 -1828.187858
32131    gdb_32132                  Cc1cccc(n1)OC       2.70711    1.420770    0.942680   0.5930   83.68 -0.2223 -0.0137  0.2086  1239.8556  0.148487 -402.021819 -402.013279 -402.012335 -402.055256  31.404 -1847.084037 -1857.723452 -1867.799364 -1725.188531
32132    gdb_32133                  COc1cccc(c1)N       3.61164    1.131140    0.866820   1.0092   85.26 -0.1960  0.0150  0.2109  1318.5729  0.149375 -402.009692 -402.001369 -402.000425 -402.042371  32.363 -1839.474235 -1850.249820 -1860.325732 -1717.103077
32133    gdb_32134                  COc1cccc(n1)N       2.78612    1.431230    0.951850   1.8176   81.22 -0.1983  0.0013  0.1996  1201.6910  0.138025 -418.078881 -418.070743 -418.069798 -418.111426  31.169 -1734.286784 -1744.289277 -1753.771566 -1618.208914
32134    gdb_32135                  COc1cccc(c1)O       3.64133    1.131090    0.867780   1.7706   80.31 -0.2119  0.0078  0.2198  1294.3003  0.136940 -421.887876 -421.879828 -421.878883 -421.920391  31.068 -1775.304537 -1785.364134 -1794.846422 -1659.568032
32135    gdb_32136                  COc1cccc(n1)O       2.81365    1.430520    0.954050   0.8261   76.26 -0.2144 -0.0082  0.2062  1178.6522  0.126004 -437.960614 -437.952852 -437.951908 -437.992945  29.455 -1672.344115 -1681.694000 -1690.583920 -1562.869523
32136    gdb_32137                  Cc1cc(ccn1)OC       3.77314    1.120830    0.873600   2.6518   83.52 -0.2412 -0.0033  0.2379  1325.9610  0.148535 -402.011929 -402.003407 -402.002463 -402.045475  31.348 -1840.877973 -1851.528683 -1861.604595 -1719.050865
32137    gdb_32138                  Cc1nccc(n1)OC       2.86417    1.410720    0.956440   1.5786   78.67 -0.2475 -0.0225  0.2250  1208.6760  0.136799 -418.077230 -418.068747 -418.067803 -418.110958  30.395 -1733.250767 -1743.036769 -1752.519685 -1617.915240
32138    gdb_32139                  COc1ccnc(n1)N       2.97399    1.418750    0.966750   1.7261   76.16 -0.2182 -0.0089  0.2093  1169.6825  0.126633 -434.140286 -434.132267 -434.131323 -434.172803  30.090 -1624.214803 -1633.402789 -1642.292709 -1514.496737
32139    gdb_32140                  COc1ccnc(c1)O       3.90786    1.134010    0.883900   2.5444   75.87 -0.2314 -0.0081  0.2233  1257.9334  0.126049 -437.951742 -437.944010 -437.943066 -437.984066  29.402 -1666.776856 -1676.145565 -1685.035485 -1557.297870
32140    gdb_32141                  COc1ccnc(n1)O       2.97875    1.425250    0.969890   3.0605   71.09 -0.2417 -0.0219  0.2198  1146.6887  0.114698 -454.016957 -454.009373 -454.008429 -454.049231  28.172 -1559.095684 -1567.668084 -1575.965008 -1455.962697
32141    gdb_32142                  Cc1cc(cnc1)OC       3.64892    1.133260    0.874200   1.7590   83.82 -0.2263 -0.0181  0.2082  1326.9896  0.148442 -402.005584 -401.996968 -401.996024 -402.039691  31.369 -1836.896428 -1847.488152 -1857.564064 -1715.421353
32142    gdb_32143                  Cc1cncc(n1)OC       2.78183    1.420020    0.951270   2.0263   79.92 -0.2345 -0.0382  0.1964  1214.8257  0.136624 -418.065642 -418.057214 -418.056270 -418.099011  30.463 -1725.979192 -1735.799708 -1745.282624 -1610.418390
32143    gdb_32144                  COc1cc(cnc1)N       3.72602    1.143520    0.880570   2.1902   81.33 -0.2065 -0.0080  0.1985  1286.0414  0.137796 -418.056153 -418.047966 -418.047022 -418.088783  31.260 -1720.024759 -1729.996505 -1739.479421 -1604.000228
32144    gdb_32145                  COc1cncc(n1)N       2.86028    1.432980    0.961060   3.1617   77.76 -0.2091 -0.0241  0.1850  1176.0068  0.126073 -434.122446 -434.114396 -434.113452 -434.154994  30.276 -1613.020042 -1622.188576 -1631.078496 -1503.321429
32145    gdb_32146                  COc1cc(cnc1)O       3.75331    1.143700    0.881510   0.5234   76.35 -0.2230 -0.0160  0.2070  1261.9458  0.125396 -437.933721 -437.925827 -437.924883 -437.966179  29.897 -1655.468516 -1664.735569 -1673.625489 -1546.073617
32146    gdb_32147                  COc1cncc(n1)O       2.88558    1.432480    0.963080   3.0266   72.82 -0.2264 -0.0347  0.1917  1153.4910  0.114019 -454.002529 -453.994857 -453.993913 -454.034865  28.550 -1550.041984 -1558.559164 -1566.856088 -1446.947903
32147    gdb_32148                  Cc1ccnc(c1)OC       3.78665    1.142180    0.887200   1.0696   83.87 -0.2248 -0.0105  0.2143  1313.0566  0.148573 -402.020140 -402.011550 -402.010605 -402.053831  31.339 -1846.030449 -1856.638489 -1866.713773 -1724.294331
32148    gdb_32149                  Cc1ccnc(n1)OC       3.73031    1.216750    0.928080   1.7666   79.26 -0.2447 -0.0324  0.2122  1252.5499  0.136773 -418.076021 -418.067510 -418.066566 -418.110213  30.327 -1732.492108 -1742.260541 -1751.743457 -1617.447746
32149    gdb_32150                  COc1cc(ccn1)N       3.86099    1.155050    0.894630   2.4300   81.02 -0.2202  0.0037  0.2240  1270.5517  0.138030 -418.073922 -418.065733 -418.064789 -418.106516  31.221 -1731.174967 -1741.145457 -1750.628373 -1615.127845
32150    gdb_32151                  COc1nccc(n1)N       3.81621    1.233020    0.937780   2.4838   76.60 -0.2270 -0.0115  0.2155  1209.3837  0.126556 -434.137611 -434.129584 -434.128640 -434.170085  30.117 -1622.536216 -1631.719183 -1640.609103 -1512.791167
32151    gdb_32152                  COc1cc(ccn1)O       3.88906    1.154540    0.895250   1.7474   76.17 -0.2283 -0.0053  0.2230  1247.0852  0.125676 -437.950537 -437.942645 -437.941701 -437.982977  29.769 -1666.020707 -1675.289015 -1684.178935 -1556.614513
32152    gdb_32153                  COc1nccc(n1)O       3.84094    1.233370    0.939100   0.6213   71.60 -0.2442 -0.0236  0.2205  1185.6152  0.114686 -454.018094 -454.010533 -454.009589 -454.050299  28.134 -1559.809161 -1568.395995 -1576.692919 -1456.632877
32153    gdb_32154                  Cc1cc(ncn1)OC       4.03095    1.145560    0.902060   1.5753   79.13 -0.2515 -0.0193  0.2323  1278.6880  0.137002 -418.076550 -418.068115 -418.067171 -418.109995  30.311 -1732.824060 -1742.640184 -1752.123100 -1617.310949
32154    gdb_32155                  Cc1ncnc(n1)OC       3.98473    1.215620    0.942390   1.0625   74.17 -0.2628 -0.0383  0.2245  1220.7588  0.125289 -434.134561 -434.126205 -434.125260 -434.168332  29.278 -1620.622314 -1629.598830 -1638.488122 -1511.691144
32155    gdb_32156                  COc1cc(ncn1)N       4.12679    1.160500    0.911360   2.0117   76.47 -0.2291 -0.0060  0.2231  1234.4524  0.126616 -434.136760 -434.128698 -434.127754 -434.169334  30.116 -1622.002206 -1631.163210 -1640.053130 -1512.319908
32156    gdb_32157                  COc1ncnc(n1)N       4.07806    1.236800    0.954730   0.8267   71.44 -0.2498 -0.0208  0.2290  1174.7870  0.114901 -450.202064 -450.193878 -450.192934 -450.235038  29.193 -1514.376882 -1522.570895 -1530.867819 -1411.322962
32157    gdb_32158                  COc1cc(ncn1)O       4.17407    1.160570    0.913300   0.6328   71.54 -0.2495 -0.0182  0.2313  1210.3491  0.114679 -454.017155 -454.009529 -454.008585 -454.049484  28.205 -1559.219930 -1567.765976 -1576.062900 -1456.121457
32158    gdb_32159                  COc1ncnc(n1)O       4.15192    1.231540    0.955530   2.0244   66.56 -0.2718 -0.0370  0.2348  1154.2109  0.103369 -470.076613 -470.069195 -470.068251 -470.108809  26.895 -1447.926189 -1455.713576 -1463.417504 -1351.121631
32159    gdb_32160                c1cc(cc(c1)N)CO       2.74604    1.238990    0.873210   2.2780   83.99 -0.2008  0.0032  0.2040  1299.8497  0.149702 -402.012151 -402.003726 -402.002782 -402.045329  32.568 -1841.017280 -1851.728858 -1861.804770 -1718.959249
32160    gdb_32161                  c1cnc(cc1CO)N       2.91936    1.236290    0.881620   0.7350   79.55 -0.2118 -0.0115  0.2003  1268.3445  0.138340 -418.069930 -418.061749 -418.060805 -418.102803  31.353 -1728.669951 -1738.645461 -1748.128377 -1612.797904
32161    gdb_32162                  c1c(cncc1N)CO       2.83778    1.236190    0.884230   2.6711   79.85 -0.2132 -0.0176  0.1956  1271.9552  0.138164 -418.059334 -418.051044 -418.050099 -418.092499  31.457 -1722.020865 -1731.927978 -1741.410266 -1606.332051
32162    gdb_32163                  c1c(ncnc1N)CO       3.03291    1.273140    0.902110   2.7723   75.16 -0.2305 -0.0103  0.2202  1227.7734  0.126272 -434.127860 -434.119561 -434.118616 -434.160987  30.744 -1616.417376 -1625.429660 -1634.318953 -1507.082090
32163    gdb_32164                c1cc(nc(c1)N)CO       3.55439    1.144220    0.870900   1.1690   80.17 -0.2063 -0.0073  0.1990  1283.6015  0.137812 -418.070712 -418.062313 -418.061368 -418.103990  31.706 -1729.160663 -1738.999376 -1748.481665 -1613.542757
32164    gdb_32165                  c1cnc(nc1CO)N       3.79478    1.145950    0.885370   1.8920   75.32 -0.2213 -0.0227  0.1986  1248.8531  0.126194 -434.129794 -434.121490 -434.120546 -434.163052  30.733 -1617.630978 -1626.640125 -1635.530045 -1508.377896
32165    gdb_32166                c1c(nc(cn1)N)CO       3.65568    1.156670    0.884070   2.8333   76.57 -0.2179 -0.0314  0.1865  1252.3927  0.125849 -434.114526 -434.106203 -434.105259 -434.147840  30.840 -1608.050171 -1617.047395 -1625.937315 -1498.832229
32166    gdb_32167                  c1cnc(nc1N)CO       3.78429    1.171740    0.899950   5.4582   75.52 -0.2439 -0.0272  0.2167  1232.2707  0.126399 -434.132867 -434.124784 -434.123840 -434.165686  30.422 -1619.559313 -1628.707140 -1637.597060 -1510.030755
32167    gdb_32168                c1nc(nc(n1)N)CO       4.03398    1.175150    0.915190   3.9671   70.48 -0.2553 -0.0418  0.2136  1198.3852  0.114577 -450.194554 -450.186299 -450.185355 -450.228002  29.537 -1509.664290 -1517.815004 -1526.111928 -1406.907808
32168    gdb_32169                  c1cnc(nc1O)CN       2.81071    1.367830    0.930810   2.1020   73.47 -0.2381 -0.0284  0.2097  1201.7460  0.126995 -434.130774 -434.122705 -434.121761 -434.165593  29.592 -1618.245937 -1627.402548 -1636.292468 -1509.972397
32169    gdb_32170                c1nc(nc(n1)O)CN       3.01973    1.350510    0.943010   1.9250   68.50 -0.2448 -0.0457  0.1991  1174.1336  0.115590 -450.188477 -450.180608 -450.179664 -450.221970  28.378 -1505.850918 -1514.243850 -1522.540774 -1403.122674
32170    gdb_32171                c1cc(cc(c1)O)CO       2.77004    1.237680    0.873450   0.7114   78.95 -0.2202 -0.0036  0.2166  1276.6018  0.137398 -421.890703 -421.882595 -421.881651 -421.923650  31.160 -1777.078505 -1787.100451 -1796.583367 -1661.613084
32171    gdb_32172                c1cc(nc(c1)O)CO       3.58323    1.145070    0.872480   1.4963   75.14 -0.2267 -0.0170  0.2097  1258.3103  0.125807 -437.953200 -437.945189 -437.944245 -437.986220  29.981 -1667.691764 -1676.885398 -1685.775318 -1558.649525
32172    gdb_32173                  c1cnc(cc1CO)O       3.89245    1.078090    0.849870   2.3723   74.85 -0.2288 -0.0176  0.2112  1284.2807  0.125826 -437.950390 -437.942320 -437.941376 -437.984106  29.898 -1665.928463 -1675.085075 -1683.974995 -1557.322971
32173    gdb_32174                  c1cnc(nc1CO)O       3.86455    1.142740    0.886820   1.8930   70.28 -0.2500 -0.0355  0.2145  1226.4145  0.114329 -454.007620 -453.999796 -453.998852 -454.040460  28.760 -1553.236632 -1561.658430 -1569.955354 -1450.458816
32174    gdb_32175                  c1c(cncc1O)CO       2.85788    1.236390    0.884210   2.2869   74.87 -0.2335 -0.0249  0.2086  1248.8713  0.125830 -437.936443 -437.928463 -437.927518 -437.969388  30.056 -1657.176595 -1666.389683 -1675.278975 -1548.087293
32175    gdb_32176                c1c(nc(cn1)O)CO       3.68070    1.157730    0.885570   3.2141   71.56 -0.2396 -0.0420  0.1976  1227.6417  0.113824 -453.995316 -453.987395 -453.986450 -454.028358  29.083 -1545.515761 -1553.876691 -1562.172988 -1442.864702
32176    gdb_32177                  c1cnc(cc1O)CO       2.85185    1.283450    0.890020   2.0363   74.74 -0.2415 -0.0024  0.2390  1236.8128  0.125558 -437.943364 -437.935264 -437.934320 -437.976488  30.221 -1661.519585 -1670.657371 -1679.547291 -1552.542607
32177    gdb_32178                  c1cnc(nc1O)CO       3.81095    1.170930    0.900700   3.0362   70.57 -0.2551 -0.0401  0.2150  1208.9323  0.114503 -454.012548 -454.004941 -454.003997 -454.045110  28.414 -1556.328997 -1564.886964 -1573.183888 -1453.376732
32178    gdb_32179                  c1c(ncnc1O)CO       3.07254    1.272070    0.904680   1.3284   70.30 -0.2576 -0.0227  0.2349  1205.0828  0.114346 -454.007960 -454.000122 -453.999178 -454.040820  28.781 -1553.449985 -1561.862998 -1570.159922 -1450.684719
32179    gdb_32180                c1nc(nc(n1)O)CO       2.98585    1.398170    0.957890   0.7658   65.52 -0.2711 -0.0552  0.2158  1132.4705  0.102823 -470.067354 -470.059762 -470.058817 -470.100122  27.471 -1442.116083 -1449.794284 -1457.497584 -1345.670460
32180    gdb_32181                   CCc1cccn1C=O       2.04915    1.645530    0.977290   2.7792   82.08 -0.2197 -0.0357  0.1840  1211.6198  0.148576 -402.013060 -402.004628 -402.003684 -402.046281  31.377 -1841.587685 -1852.294871 -1862.370783 -1719.556638
32181    gdb_32182                   CCc1cncn1C=O       2.07101    1.641190    0.979510   3.6023   76.88 -0.2392 -0.0517  0.1875  1191.8447  0.137079 -418.068774 -418.060444 -418.059500 -418.102055  30.204 -1727.944550 -1737.826562 -1747.309478 -1612.328527
32182    gdb_32183                   CCc1nccn1C=O       2.12036    1.635680    0.990570   1.6062   77.07 -0.2397 -0.0496  0.1901  1183.6280  0.137013 -418.072193 -418.063860 -418.062916 -418.105545  30.269 -1730.090004 -1739.970133 -1749.453049 -1614.518534
32183    gdb_32184                   CNc1cccn1C=O       2.12339    1.668420    0.993560   3.6223   78.60 -0.2109 -0.0305  0.1804  1175.2587  0.137129 -418.051629 -418.043158 -418.042214 -418.085194  30.890 -1717.185909 -1726.979442 -1736.462358 -1601.748098
32184    gdb_32185                   CNc1cncn1C=O       2.13678    1.671050    0.995960   4.0915   73.46 -0.2278 -0.0467  0.1811  1155.2358  0.125638 -434.106709 -434.098342 -434.097398 -434.140353  29.710 -1603.144933 -1612.114547 -1621.004467 -1494.134070
32185    gdb_32186                   CNc1nccn1C=O       2.13577    1.733220    1.013210   2.2427   73.90 -0.2232 -0.0435  0.1797  1138.1717  0.125973 -434.113994 -434.105740 -434.104796 -434.147254  29.601 -1607.716336 -1616.756858 -1625.646778 -1498.464509
32186    gdb_32187                   COc1cccn1C=O       2.60945    1.451570    0.938300   3.9296   75.11 -0.2047 -0.0277  0.1770  1194.8596  0.124709 -437.928931 -437.920697 -437.919753 -437.962078  29.948 -1652.462748 -1661.516448 -1670.406368 -1543.500203
32187    gdb_32188                   COc1cncn1C=O       2.64890    1.447370    0.941580   4.2022   70.16 -0.2235 -0.0449  0.1786  1174.7702  0.113204 -453.983128 -453.975008 -453.974064 -454.016319  28.742 -1537.867682 -1546.103737 -1554.400661 -1435.310121
32188    gdb_32189                   COc1nccn1C=O       2.76427    1.439910    0.952440   2.3185   70.42 -0.2257 -0.0394  0.1863  1165.5216  0.113381 -453.995092 -453.986983 -453.986038 -454.028244  28.705 -1545.375199 -1553.618158 -1561.914454 -1442.793166
32189    gdb_32190               c1cn(c(n1)CN)C=O       2.03922    1.787070    0.999490   2.4872   73.55 -0.2387 -0.0446  0.1941  1141.5702  0.126534 -434.115195 -434.107061 -434.106117 -434.148233  29.599 -1608.469974 -1617.585798 -1626.475718 -1499.078840
32190    gdb_32191               c1cc(n(c1)C=O)CO       2.66001    1.333070    0.892990   2.8898   74.91 -0.2198 -0.0374  0.1824  1226.2504  0.124637 -437.929785 -437.921357 -437.920412 -437.963386  30.278 -1652.998641 -1661.930604 -1670.819896 -1544.320984
32191    gdb_32192               c1c(n(cn1)C=O)CO       2.70733    1.329090    0.896450   4.3673   69.88 -0.2395 -0.0536  0.1859  1205.9778  0.113085 -453.984853 -453.976521 -453.975577 -454.018544  29.121 -1538.950135 -1547.053158 -1555.350082 -1436.706328
32192    gdb_32193               c1cn(c(n1)CO)C=O       2.03559    1.803700    1.000090   1.1902   69.73 -0.2465 -0.0529  0.1935  1118.8366  0.113812 -453.993423 -453.985434 -453.984490 -454.026404  28.808 -1544.327887 -1552.646146 -1560.943070 -1441.638549
32193    gdb_32194                    Cc1ccccc1CO       2.42002    1.487560    0.931900   1.8669   85.97 -0.2284  0.0081  0.2365  1244.5724  0.160154 -385.957972 -385.949225 -385.948281 -385.991528  32.809 -1955.623641 -1967.022342 -1977.691250 -1827.425435
32194    gdb_32195                    Cc1cccnc1CO       2.70964    1.456730    1.017100   1.8855   81.70 -0.2465 -0.0211  0.2254  1170.0873  0.149268 -402.009809 -402.001431 -402.000487 -402.042896  31.435 -1839.547654 -1850.288725 -1860.364637 -1717.432520
32195    gdb_32196                    Cc1ccncc1CO       2.41953    1.521730    0.945120   4.0465   81.34 -0.2408 -0.0136  0.2272  1213.6031  0.148676 -402.006155 -401.997528 -401.996584 -402.039728  31.691 -1837.254736 -1847.839557 -1857.915470 -1715.444571
32196    gdb_32197                    Cc1cnccc1CO       2.47940    1.485400    0.939720   3.9291   81.36 -0.2436 -0.0137  0.2300  1217.2898  0.148750 -402.007245 -401.998684 -401.997740 -402.040601  31.636 -1837.938720 -1848.564958 -1858.640870 -1715.992386
32197    gdb_32198                    Cc1cncnc1CO       2.78363    1.457860    1.025780   1.3204   76.70 -0.2475 -0.0412  0.2063  1142.7224  0.137548 -418.060972 -418.052654 -418.051710 -418.094164  30.467 -1723.048725 -1732.938267 -1742.421183 -1607.376854
32198    gdb_32199                  Cc1c(cccn1)CO       2.50352    1.499940    0.949010   2.5616   81.81 -0.2396 -0.0097  0.2298  1209.7753  0.148524 -402.009058 -402.000453 -401.999509 -402.042563  31.760 -1839.076394 -1849.675021 -1859.750933 -1717.223559
32199    gdb_32200                  Cc1c(nccn1)CO       2.75361    1.486040    1.036010   0.7941   77.98 -0.2432 -0.0450  0.1982  1137.0649  0.137203 -418.056659 -418.048370 -418.047426 -418.089777  30.584 -1720.342279 -1730.250018 -1739.732934 -1604.623972
32200    gdb_32201                  Cc1c(cncn1)CO       2.50873    1.530970    0.962110   4.0924   76.81 -0.2419 -0.0279  0.2139  1179.8346  0.136911 -418.060245 -418.051728 -418.050784 -418.093793  30.761 -1722.592526 -1732.357194 -1741.840110 -1607.144048
32201    gdb_32202                    CCc1ccccc1C       2.50492    1.421470    0.985000   0.5061   93.20 -0.2302  0.0055  0.2357  1267.8874  0.183933 -350.037649 -350.028771 -350.027827 -350.071223  33.953 -2141.954908 -2155.049139 -2166.904039 -2000.653059
32202    gdb_32203                    CCc1ccccc1N       2.63270    1.414410    0.992710   1.6043   90.63 -0.1968  0.0105  0.2073  1236.8734  0.173258 -366.089015 -366.080404 -366.079460 -366.121934  33.806 -2025.583364 -2037.955959 -2049.217863 -1890.247871
32203    gdb_32204                    CCc1ccccc1O       2.68565    1.416880    1.001530   1.5819   85.89 -0.2144  0.0040  0.2185  1212.1358  0.160742 -385.968132 -385.959750 -385.958806 -386.000988  32.582 -1961.999132 -1973.626874 -1984.295782 -1833.361670
32204    gdb_32205                    CCc1cccnc1C       2.55934    1.446320    1.004460   2.0391   89.01 -0.2412 -0.0136  0.2275  1233.0446  0.172226 -366.088517 -366.079744 -366.078800 -366.122135  32.943 -2025.270865 -2037.541803 -2048.803707 -1890.374000
32205    gdb_32206                    CCc1cccnc1N       2.70106    1.439800    1.013550   2.0708   86.65 -0.2076 -0.0073  0.2004  1201.4058  0.161950 -382.146965 -382.138579 -382.137634 -382.179767  32.561 -1913.343339 -1924.967944 -1935.636224 -1784.311801
32206    gdb_32207                    CCc1cccnc1O       2.78668    1.445280    1.026330   0.9344   82.08 -0.2274 -0.0159  0.2115  1174.3684  0.149819 -402.031361 -402.023289 -402.022345 -402.064142  30.933 -1853.071728 -1864.004817 -1874.080729 -1730.764576
32207    gdb_32208                    CCc1ccncc1C       2.56511    1.422640    0.994530   2.7722   88.47 -0.2448 -0.0165  0.2283  1239.5958  0.172500 -366.087104 -366.078360 -366.077416 -366.120676  32.798 -2024.384195 -2036.673331 -2047.935235 -1889.458464
32208    gdb_32209                    CCc1ccncc1N       2.69598    1.415750    1.002230   3.3354   86.09 -0.2098 -0.0105  0.1993  1208.9656  0.161766 -382.137666 -382.129184 -382.128240 -382.170591  32.639 -1907.508133 -1919.072497 -1929.741405 -1778.553779
32209    gdb_32210                    CCc1ccncc1O       2.74987    1.418150    1.010900   3.8436   81.39 -0.2286 -0.0174  0.2112  1184.7426  0.149172 -402.015220 -402.006943 -402.005999 -402.048125  31.477 -1842.943105 -1853.747555 -1863.823467 -1720.713764
32210    gdb_32211                    CCc1cnccc1C       2.53032    1.439200    0.996410   2.7205   88.50 -0.2447 -0.0151  0.2296  1238.4179  0.172439 -366.087048 -366.078275 -366.077331 -366.120660  32.833 -2024.349054 -2036.619993 -2047.881897 -1889.448424
32211    gdb_32212                    CCc1cnccc1O       2.70970    1.434950    1.012470   2.9645   81.19 -0.2440 -0.0054  0.2386  1183.2688  0.149466 -402.018953 -402.010763 -402.009819 -402.051740  31.270 -1845.285596 -1856.144639 -1866.220551 -1722.982209
32212    gdb_32213                    CCc1cncnc1C       2.58701    1.462540    1.015850   2.8927   83.92 -0.2431 -0.0300  0.2132  1204.5688  0.160575 -382.140889 -382.132175 -382.131231 -382.174617  31.957 -1909.530595 -1920.949376 -1931.618284 -1781.080130
32213    gdb_32214                    CCc1cncnc1N       2.73560    1.456170    1.025400   3.8179   81.42 -0.2306 -0.0149  0.2157  1172.2996  0.150348 -398.202635 -398.194292 -398.193348 -398.235482  31.682 -1799.672594 -1810.435001 -1820.510913 -1677.046668
32214    gdb_32215                    CCc1cncnc1O       2.81610    1.460750    1.036500   1.8105   77.07 -0.2543 -0.0264  0.2279  1146.9349  0.138354 -418.084851 -418.076904 -418.075960 -418.117615  29.792 -1738.033013 -1748.155360 -1757.638276 -1622.092567
32215    gdb_32216                  CCc1c(cccn1)C       2.47934    1.491270    1.012210   1.9125   89.11 -0.2409 -0.0143  0.2266  1227.8127  0.172389 -366.088664 -366.079908 -366.078964 -366.122346  32.875 -2025.363109 -2037.644715 -2048.906619 -1890.506404
32216    gdb_32217                  CCc1c(cccn1)N       2.62870    1.473710    1.021330   2.8597   86.87 -0.2075 -0.0096  0.1979  1196.3251  0.161523 -382.139574 -382.131055 -382.130111 -382.172626  32.801 -1908.705420 -1920.246566 -1930.915474 -1779.830760
32217    gdb_32218                  CCc1c(cccn1)O       2.67638    1.474880    1.029050   1.1295   82.07 -0.2267 -0.0169  0.2097  1172.9437  0.149090 -402.018097 -402.009834 -402.008890 -402.051041  31.515 -1844.748448 -1855.561683 -1865.637595 -1722.543580
32218    gdb_32219                  CCc1c(nccn1)C       2.53469    1.512450    1.030560   0.7956   85.35 -0.2389 -0.0391  0.1997  1195.1509  0.160304 -382.136367 -382.127676 -382.126732 -382.170178  32.039 -1906.692999 -1918.126213 -1928.795121 -1778.294618
32219    gdb_32220                  CCc1c(nccn1)N       2.69777    1.497020    1.041700   1.9972   83.27 -0.2183 -0.0306  0.1876  1162.4769  0.149900 -398.194565 -398.186248 -398.185304 -398.227473  31.745 -1794.608597 -1805.387319 -1815.463231 -1672.020948
32220    gdb_32221                  CCc1c(nccn1)O       2.76999    1.502220    1.053620   0.9767   78.76 -0.2392 -0.0402  0.1991  1137.1128  0.137763 -418.077114 -418.069116 -418.068172 -418.110072  30.075 -1733.177975 -1743.268320 -1752.751236 -1617.359267
32221    gdb_32222                  CCc1c(cncn1)C       2.52046    1.497720    1.021030   2.7829   84.05 -0.2428 -0.0322  0.2107  1201.0850  0.160769 -382.141155 -382.132466 -382.131522 -382.175046  31.869 -1909.697512 -1921.131981 -1931.800889 -1781.349331
32222    gdb_32223                  CCc1c(cncn1)N       2.68481    1.477380    1.031430   3.7449   81.98 -0.2225 -0.0277  0.1947  1168.8133  0.149892 -398.191215 -398.182787 -398.181842 -398.224322  31.775 -1792.506441 -1803.215510 -1813.290794 -1670.043667
32223    gdb_32224                  CCc1c(cncn1)O       2.73063    1.478310    1.038470   3.1668   77.22 -0.2443 -0.0356  0.2087  1146.3505  0.137390 -418.068110 -418.059914 -418.058970 -418.101167  30.537 -1727.527884 -1737.493982 -1746.976898 -1611.771299
32224    gdb_32225                    Cc1ccccc1NC       2.45714    1.511530    0.948430   1.8289   92.27 -0.1887  0.0147  0.2034  1258.6465  0.172799 -366.083225 -366.074510 -366.073566 -366.116176  33.751 -2021.950087 -2034.257421 -2045.519325 -1886.634674
32225    gdb_32226                    CNc1ccccc1N       2.54257    1.518290    0.959880   1.6534   88.96 -0.1815  0.0223  0.2038  1223.4295  0.162595 -382.133846 -382.125548 -382.124604 -382.166333  32.821 -1905.111049 -1916.790874 -1927.459782 -1775.881845
32226    gdb_32227                    CNc1ccccc1O       2.57223    1.513850    0.961370   1.3264   85.12 -0.1807  0.0196  0.2003  1206.0307  0.149315 -402.012857 -402.004434 -402.003490 -402.045559  32.610 -1841.460301 -1852.173135 -1862.249047 -1719.103576
32227    gdb_32228                  Cc1c(cccn1)NC       2.53627    1.525270    0.965500   3.1653   88.36 -0.1989 -0.0046  0.1943  1224.8025  0.161039 -382.134070 -382.125461 -382.124516 -382.167033  32.762 -1905.251611 -1916.736281 -1927.404561 -1776.321102
32228    gdb_32229                    CNc1cccnc1N       2.63592    1.531100    0.978070   2.6329   85.13 -0.1902  0.0025  0.1927  1189.2951  0.151238 -398.191447 -398.183366 -398.182422 -398.223806  31.587 -1792.652023 -1803.578838 -1813.654750 -1669.719873
32229    gdb_32230                    CNc1cccnc1O       2.67575    1.525520    0.979880   1.9563   81.25 -0.1909 -0.0010  0.1899  1171.9869  0.138320 -418.075154 -418.067061 -418.066116 -418.107682  31.000 -1731.948058 -1741.978789 -1751.461078 -1615.859520
32230    gdb_32231                    Cc1ccncc1NC       2.45576    1.545240    0.961240   3.6381   87.82 -0.2008 -0.0069  0.1940  1227.9963  0.161256 -382.131619 -382.123012 -382.122068 -382.164598  32.643 -1903.713586 -1915.199511 -1925.868419 -1774.793117
32231    gdb_32232                    CNc1cnccc1O       2.57397    1.546390    0.974420   3.3819   80.75 -0.1949  0.0031  0.1980  1175.3071  0.138021 -418.062271 -418.054054 -418.053110 -418.094888  31.287 -1723.863859 -1733.816780 -1743.299696 -1607.831170
32232    gdb_32233                  Cc1c(cncn1)NC       2.54136    1.555510    0.978140   4.1954   83.50 -0.2127 -0.0233  0.1894  1195.1321  0.149366 -398.185511 -398.176968 -398.176024 -398.218547  31.782 -1788.927130 -1799.564035 -1809.639947 -1666.419803
32233    gdb_32234                    CNc1cncnc1N       2.87155    1.503880    1.053450   3.6076   78.99 -0.2149 -0.0142  0.2007  1123.4558  0.139650 -414.242835 -414.234831 -414.233886 -414.275313  30.464 -1676.294285 -1686.380237 -1695.862525 -1559.814182
32234    gdb_32235                    CNc1cncnc1O       2.68397    1.554430    0.992620   3.1609   76.45 -0.2063 -0.0144  0.1920  1142.3994  0.126822 -434.127483 -434.119519 -434.118575 -434.160000  29.859 -1616.180805 -1625.403305 -1634.293225 -1506.462739
32235    gdb_32236                    Cc1cccnc1NC       2.46820    1.586150    0.978380   2.1071   88.51 -0.1976 -0.0022  0.1954  1214.7823  0.161093 -382.142080 -382.133326 -382.132382 -382.175279  32.825 -1910.277958 -1921.671639 -1932.340547 -1781.495541
32236    gdb_32237                  CNc1c(cccn1)N       2.55132    1.594460    0.990890   2.5313   85.48 -0.1891  0.0028  0.1919  1179.2536  0.150957 -398.191586 -398.183320 -398.182376 -398.224164  31.848 -1792.739247 -1803.549972 -1813.625884 -1669.944521
32237    gdb_32238                  CNc1c(cccn1)O       2.58355    1.585720    0.989940   2.5433   81.74 -0.1886  0.0011  0.1897  1163.7043  0.137597 -418.070267 -418.061803 -418.060858 -418.103308  31.662 -1728.881421 -1738.679347 -1748.161635 -1613.114796
32238    gdb_32239                  Cc1c(nccn1)NC       2.55367    1.592290    0.993730   2.3556   84.96 -0.2081 -0.0249  0.1831  1183.7425  0.149039 -398.190063 -398.181371 -398.180426 -398.223337  32.016 -1791.783551 -1802.326957 -1812.402242 -1669.425571
32239    gdb_32240                  CNc1c(nccn1)N       2.65067    1.599560    1.007440   2.2739   81.92 -0.1993 -0.0184  0.1809  1147.9226  0.139253 -414.246599 -414.238504 -414.237560 -414.279098  30.834 -1678.656228 -1688.685077 -1698.167993 -1562.189303
32240    gdb_32241                  CNc1c(nccn1)O       2.69279    1.590360    1.006930   1.6145   78.02 -0.2002 -0.0205  0.1797  1132.2538  0.126270 -434.129932 -434.121738 -434.120793 -434.162881  30.281 -1617.717574 -1626.795747 -1635.685040 -1508.270592
32241    gdb_32242                    Cc1cncnc1NC       2.52296    1.583660    0.985230   4.0937   83.27 -0.2198 -0.0094  0.2104  1189.5874  0.149517 -398.198364 -398.189549 -398.188605 -398.231978  31.889 -1796.992503 -1807.458726 -1817.534638 -1674.847876
32242    gdb_32243                  CNc1c(cncn1)N       2.60502    1.592150    0.998230   4.0120   80.45 -0.2074 -0.0073  0.2001  1154.3447  0.139269 -414.246364 -414.238079 -414.237135 -414.279162  30.921 -1678.508764 -1688.418386 -1697.901302 -1562.229464
32243    gdb_32244                  CNc1c(cncn1)O       2.64484    1.583940    0.997170   3.6133   76.66 -0.2096 -0.0083  0.2013  1138.0683  0.126061 -434.125167 -434.116699 -434.115754 -434.158661  30.610 -1614.727494 -1623.633729 -1632.523022 -1505.622504
32244    gdb_32245                    Cc1ccccc1OC       2.49642    1.557640    0.970800   1.2087   87.38 -0.2109  0.0085  0.2194  1219.2458  0.160302 -385.958696 -385.950172 -385.949228 -385.991762  32.336 -1956.077957 -1967.616593 -1978.285501 -1827.572272
32245    gdb_32246                    COc1ccccc1N       2.57594    1.559530    0.978410   1.6156   84.66 -0.1863  0.0183  0.2046  1188.2205  0.149598 -402.008700 -402.000443 -401.999499 -402.041296  32.188 -1838.851746 -1849.668746 -1859.744658 -1716.428505
32246    gdb_32247                    COc1ccccc1O       2.62113    1.557400    0.983050   2.5577   79.62 -0.2031  0.0118  0.2149  1166.0707  0.137358 -421.888615 -421.880643 -421.879698 -421.921144  30.746 -1775.768266 -1785.875554 -1795.357842 -1660.040547
32247    gdb_32248                  Cc1c(cccn1)OC       2.56971    1.575410    0.988730   3.1781   83.46 -0.2218 -0.0115  0.2103  1185.6037  0.148511 -402.008269 -401.999851 -401.998907 -402.041384  31.340 -1838.581290 -1849.297261 -1859.373173 -1716.483726
32248    gdb_32249                    COc1cccnc1N       2.67140    1.573970    0.997410   2.9245   80.81 -0.1952  0.0002  0.1954  1154.1136  0.138201 -418.065608 -418.057564 -418.056620 -418.098049  31.028 -1725.957857 -1736.019336 -1745.502252 -1609.814726
32249    gdb_32250                    COc1cccnc1O       2.68112    1.577550    0.999500   2.2005   76.38 -0.2118 -0.0091  0.2026  1137.0233  0.126047 -437.943445 -437.935744 -437.934800 -437.975697  29.362 -1661.570413 -1670.958576 -1679.848496 -1552.046248
32250    gdb_32251                    Cc1cnccc1OC       2.55313    1.557370    0.979170   3.2803   82.61 -0.2369 -0.0030  0.2340  1192.1549  0.148944 -402.009670 -402.001285 -402.000341 -402.042689  31.143 -1839.460430 -1850.197109 -1860.273021 -1717.302625
32251    gdb_32252                    COc1ccncc1N       2.63945    1.559120    0.987240   3.6720   80.16 -0.2010  0.0030  0.2041  1160.8691  0.138208 -418.058531 -418.050426 -418.049481 -418.091031  30.989 -1721.516976 -1731.540177 -1741.022465 -1605.410868
32252    gdb_32253                    COc1ccncc1O       2.68376    1.556880    0.991530   4.5408   75.20 -0.2209 -0.0050  0.2160  1139.3513  0.125911 -437.936793 -437.928963 -437.928019 -437.969196  29.601 -1657.396224 -1666.703437 -1675.593357 -1547.966812
32253    gdb_32254                    Cc1ccncc1OC       2.49538    1.592510    0.984070   2.2105   82.89 -0.2261 -0.0136  0.2124  1188.8342  0.148791 -402.006514 -401.998103 -401.997159 -402.039635  31.203 -1837.480011 -1848.200375 -1858.276287 -1715.386213
32254    gdb_32255                    COc1cnccc1O       2.62773    1.590540    0.997110   2.9405   75.06 -0.2258 -0.0041  0.2217  1135.1620  0.126090 -437.937703 -437.929920 -437.928976 -437.970152  29.415 -1657.967257 -1667.303963 -1676.193883 -1548.566710
32255    gdb_32256                  Cc1c(cncn1)OC       2.57400    1.607110    1.001780   3.2538   78.55 -0.2398 -0.0305  0.2092  1156.2096  0.136887 -418.059122 -418.050781 -418.049837 -418.092339  30.326 -1721.887834 -1731.762943 -1741.245859 -1606.231650
32256    gdb_32257                    COc1cncnc1N       2.68609    1.604180    1.011230   3.8811   75.67 -0.2160 -0.0100  0.2060  1123.7851  0.126641 -434.119897 -434.111895 -434.110951 -434.152384  30.107 -1611.420522 -1620.619176 -1629.509096 -1501.683630
32257    gdb_32258                    COc1cncnc1O       2.68969    1.608390    1.013010   1.8726   71.53 -0.2326 -0.0224  0.2102  1107.4055  0.114596 -453.995686 -453.988118 -453.987174 -454.027919  28.207 -1545.747940 -1554.330380 -1562.627304 -1442.589225
32258    gdb_32259                    Cc1cccnc1OC       2.50040    1.642320    1.003590   0.6559   83.40 -0.2218 -0.0104  0.2114  1174.4793  0.148805 -402.019828 -402.011372 -402.010428 -402.052949  31.237 -1845.834666 -1856.526792 -1866.602704 -1723.740868
32259    gdb_32260                  COc1c(cccn1)N       2.58425    1.644000    1.012110   1.7818   81.03 -0.1954 -0.0015  0.1939  1142.8503  0.138153 -418.069694 -418.061541 -418.060597 -418.102239  31.071 -1728.521859 -1738.514940 -1747.997856 -1612.443989
32260    gdb_32261                  COc1c(cccn1)O       2.62421    1.641450    1.016260   0.8278   75.88 -0.2132 -0.0094  0.2038  1121.3492  0.125942 -437.948787 -437.940923 -437.939979 -437.981240  29.600 -1664.922567 -1674.208445 -1683.098365 -1555.524530
32261    gdb_32262                  Cc1c(nccn1)OC       2.58018    1.652200    1.019990   1.4274   79.82 -0.2335 -0.0341  0.1994  1143.5384  0.136740 -418.066352 -418.057990 -418.057046 -418.099501  30.391 -1726.424724 -1736.286655 -1745.769571 -1610.725869
32262    gdb_32263                  COc1c(nccn1)N       2.68718    1.650370    1.029690   1.8750   77.35 -0.2058 -0.0209  0.1849  1111.3362  0.126377 -434.124049 -434.116044 -434.115100 -434.156518  30.158 -1614.025939 -1623.222711 -1632.112631 -1504.277752
32263    gdb_32264                  COc1c(nccn1)O       2.69771    1.651240    1.030930   0.4965   72.96 -0.2233 -0.0311  0.1923  1095.1801  0.114176 -454.000440 -453.992783 -453.991839 -454.032740  28.465 -1548.731118 -1557.257710 -1565.554634 -1445.614446
32264    gdb_32265                    Cc1cncnc1OC       2.55048    1.644010    1.012230   2.2894   78.33 -0.2472 -0.0202  0.2270  1148.3095  0.137344 -418.073622 -418.065284 -418.064339 -418.106700  30.159 -1730.986714 -1740.863706 -1750.345994 -1615.243307
32265    gdb_32266                  COc1c(cncn1)N       2.64060    1.645830    1.021340   3.1714   76.21 -0.2117 -0.0138  0.1979  1116.2524  0.126571 -434.122412 -434.114353 -434.113409 -434.154969  30.028 -1612.998707 -1622.161593 -1631.051513 -1503.305741
32266    gdb_32267                  COc1c(cncn1)O       2.67927    1.643070    1.025050   3.1697   71.16 -0.2328 -0.0225  0.2103  1095.4004  0.114312 -453.999789 -453.992007 -453.991063 -454.032246  28.609 -1548.322609 -1556.770763 -1565.067687 -1445.304457
32267    gdb_32268                c1ccc(c(c1)CO)N       2.47943    1.477830    0.938790   1.8297   82.97 -0.2033  0.0073  0.2105  1214.8198  0.150020 -402.010063 -402.001781 -402.000837 -402.042763  32.310 -1839.707041 -1850.508353 -1860.584265 -1717.349061
32268    gdb_32269                c1cc(c(nc1)CO)N       2.93418    1.449590    1.019980   2.4632   79.73 -0.2088 -0.0163  0.1925  1137.6425  0.138934 -418.065346 -418.057497 -418.056553 -418.097513  30.791 -1725.793450 -1735.977293 -1745.460209 -1609.478381
32269    gdb_32270                  c1cncc(c1CO)N       2.54534    1.473340    0.945640   2.6351   78.56 -0.2161 -0.0140  0.2022  1188.5554  0.138401 -418.058340 -418.050177 -418.049233 -418.091026  31.202 -1721.397122 -1731.383927 -1740.866843 -1605.407730
32270    gdb_32271                c1c(c(ncn1)CO)N       3.01574    1.451660    1.028000   2.6985   74.93 -0.2223 -0.0351  0.1872  1110.7198  0.127186 -434.115821 -434.108050 -434.107105 -434.148031  29.837 -1608.862795 -1618.206404 -1627.095696 -1498.952084
32271    gdb_32272                c1cc(c(nc1)N)CO       2.58173    1.483820    0.955600   0.8317   78.98 -0.2143 -0.0109  0.2034  1181.1169  0.138655 -418.067858 -418.059787 -418.058843 -418.100457  31.083 -1727.369752 -1737.414289 -1746.897205 -1611.325768
32272    gdb_32273                c1cnc(c(n1)CO)N       2.99407    1.483030    1.040290   1.3012   76.10 -0.2201 -0.0364  0.1837  1103.2035  0.127164 -434.119812 -434.112103 -434.111159 -434.151949  29.788 -1611.367183 -1620.749698 -1629.639618 -1501.410664
32273    gdb_32274                c1c(c(ncn1)N)CO       2.60857    1.526920    0.969640   4.9435   74.28 -0.2331 -0.0129  0.2202  1148.6036  0.126623 -434.120964 -434.112781 -434.111836 -434.153905  30.384 -1612.090074 -1621.175149 -1630.064442 -1502.638071
32274    gdb_32275         [NH3+]CC1=NC=NC=C1[O-]       3.14782    1.454680    1.027450   4.4091   74.08 -0.2312 -0.0323  0.1989  1109.8177  0.127903 -434.120371 -434.112954 -434.112010 -434.152352  28.442 -1611.717961 -1621.283708 -1630.173628 -1501.663550
32275    gdb_32276                c1ccc(c(c1)CO)O       2.53013    1.491810    0.943950   1.7820   78.77 -0.2136  0.0081  0.2217  1191.4125  0.137024 -421.888923 -421.880646 -421.879702 -421.921948  31.443 -1775.961539 -1785.877436 -1795.360352 -1660.545064
32276    gdb_32277                c1cc(c(nc1)O)CO       2.63787    1.500410    0.962110   1.2527   74.69 -0.2264 -0.0127  0.2138  1156.8510  0.126066 -437.951206 -437.943243 -437.942299 -437.984060  29.815 -1666.440511 -1675.664266 -1684.554186 -1557.294105
32277    gdb_32278                  c1cncc(c1CO)O       2.59475    1.489360    0.951810   3.0879   74.40 -0.2293 -0.0141  0.2152  1164.4515  0.125495 -437.936807 -437.928690 -437.927745 -437.969742  30.250 -1657.405009 -1666.532127 -1675.421420 -1548.309432
32278    gdb_32279                  c1cncc(c1O)CO       2.53218    1.524910    0.957400   3.9097   74.25 -0.2406 -0.0022  0.2384  1160.4720  0.125720 -437.938432 -437.930326 -437.929382 -437.971469  30.148 -1658.424711 -1667.558732 -1676.448652 -1549.393140
32279    gdb_32280                c1c(c(ncn1)O)CO       2.64667    1.529670    0.975260   3.1144   69.81 -0.2525 -0.0236  0.2290  1127.1245  0.114581 -454.003592 -453.995747 -453.994803 -454.036476  28.680 -1550.709026 -1559.117647 -1567.414571 -1447.958820
32280    gdb_32281                c1cc(c(nc1)CO)O       3.06174    1.452930    1.019590   1.0171   74.72 -0.2271 -0.0229  0.2042  1115.2812  0.126863 -437.946128 -437.938679 -437.937735 -437.978070  28.962 -1663.254020 -1672.800315 -1681.690235 -1553.535326
32281    gdb_32282                c1cnc(c(n1)CO)O       2.65291    1.568250    0.991640   2.9485   71.72 -0.2461 -0.0515  0.1945  1112.6843  0.114240 -454.000289 -453.992666 -453.991722 -454.032744  28.556 -1548.636364 -1557.184291 -1565.481215 -1445.616956
32282    gdb_32283                c1c(c(ncn1)CO)O       3.15098    1.454660    1.025960   2.5620   69.91 -0.2424 -0.0417  0.2008  1089.3836  0.115084 -453.995285 -453.987909 -453.986965 -454.027297  28.019 -1545.496309 -1554.199231 -1562.496155 -1442.198915
32283    gdb_32284                CCc1ccc[nH]c1=O       2.83414    1.419510    1.017720   3.5596   83.25 -0.2107 -0.0324  0.1783  1181.4845  0.149934 -402.033385 -402.025264 -402.024320 -402.066188  31.033 -1854.341806 -1865.244147 -1875.320059 -1732.048459
32284    gdb_32285                 CCC1=CC=COC1=N       2.83184    1.421940    1.020060   2.7553   84.54 -0.2090 -0.0416  0.1673  1181.8189  0.148887 -401.991947 -401.983733 -401.982789 -402.024878  31.293 -1828.339088 -1839.183071 -1849.258983 -1706.126062
32285    gdb_32286                   CCc1cccoc1=O       2.88104    1.427380    1.027620   3.9843   79.15 -0.2307 -0.0530  0.1776  1159.9425  0.136667 -421.896509 -421.888435 -421.887491 -421.929398  30.293 -1780.721822 -1790.765104 -1800.248020 -1665.220006
32286    gdb_32287                CCc1cnc[nH]c1=O       2.86033    1.435640    1.027850   1.6796   78.05 -0.2370 -0.0428  0.1943  1153.7482  0.138468 -418.088704 -418.080716 -418.079772 -418.121503  29.837 -1740.450805 -1750.547425 -1760.030341 -1624.532322
32287    gdb_32288                 CCC1=CN=COC1=N       2.85882    1.438380    1.030520   0.7102   79.26 -0.2331 -0.0525  0.1805  1153.9328  0.137391 -418.050320 -418.042226 -418.041282 -418.083230  30.190 -1716.364499 -1726.394603 -1735.877519 -1600.515670
32288    gdb_32289                   CCc1cncoc1=O       2.90915    1.442320    1.037320   2.0593   73.95 -0.2572 -0.0647  0.1925  1132.9285  0.125132 -437.953771 -437.945800 -437.944856 -437.986676  29.232 -1668.050071 -1677.268806 -1686.158726 -1558.935669
32289    gdb_32290              CCc1c(=O)[nH]ccn1       2.66467    1.501190    0.971540   3.2310   79.51 -0.2246 -0.0497  0.1749  1185.9868  0.137509 -418.078329 -418.070199 -418.069255 -418.111560  30.339 -1733.940399 -1743.947912 -1753.430828 -1618.293000
32290    gdb_32291                 CCC1=NC=COC1=N       2.72372    1.490290    0.974630   1.9668   80.37 -0.2271 -0.0590  0.1681  1185.3582  0.136498 -418.038530 -418.030316 -418.029372 -418.071798  30.572 -1708.966168 -1718.920971 -1728.403887 -1593.341987
32291    gdb_32292                 CCc1c(=O)occn1       2.74062    1.495420    0.979010   2.4951   75.24 -0.2475 -0.0726  0.1749  1165.3165  0.124277 -437.940421 -437.932355 -437.931411 -437.973656  29.577 -1659.672826 -1668.831948 -1677.721868 -1550.765502
32292    gdb_32293                CNc1ccc[nH]c1=O       2.73308    1.496140    0.973530   2.2167   83.15 -0.1785 -0.0105  0.1680  1177.6023  0.138403 -418.082880 -418.074640 -418.073696 -418.115883  31.031 -1736.796192 -1746.734680 -1756.217596 -1621.005722
32293    gdb_32294                 CNC1=CC=COC1=N       3.06315    1.439300    1.006040   2.4975   84.92 -0.1848 -0.0302  0.1546  1156.5470  0.137638 -418.031008 -418.022824 -418.021880 -418.063931  30.924 -1704.246046 -1714.219674 -1723.702590 -1588.405374
32294    gdb_32295                   CNc1cccoc1=O       3.13071    1.448890    1.014760   4.0317   79.61 -0.1979 -0.0411  0.1568  1132.8049  0.125453 -437.936283 -437.928239 -437.927295 -437.969146  29.933 -1657.076194 -1666.249121 -1675.139041 -1547.935436
32295    gdb_32296                CNc1cnc[nH]c1=O       2.73753    1.524820    0.986300   0.3950   78.39 -0.1951 -0.0215  0.1736  1147.7333  0.126918 -434.136530 -434.128451 -434.127507 -434.169423  29.829 -1621.857879 -1631.008215 -1639.898135 -1512.375756
32296    gdb_32297                 CNC1=CN=COC1=N       2.78596    1.521110    0.990340   1.1932   79.58 -0.1960 -0.0310  0.1649  1145.8025  0.125701 -434.099664 -434.091381 -434.090437 -434.133032  30.268 -1598.724132 -1607.746456 -1616.636376 -1489.540076
32297    gdb_32298                   CNc1cncoc1=O       2.80768    1.525380    0.995130   2.6581   74.24 -0.2098 -0.0443  0.1655  1126.0029  0.113593 -454.001446 -453.993362 -453.992418 -454.034508  29.205 -1549.362392 -1557.621038 -1565.917962 -1446.723882
32298    gdb_32299              CNc1c(=O)[nH]ccn1       2.74069    1.564670    1.002250   1.1999   78.73 -0.1936 -0.0249  0.1687  1136.0450  0.126694 -434.138178 -434.129909 -434.128965 -434.171840  30.087 -1622.892014 -1631.923123 -1640.813043 -1513.892445
32299    gdb_32300                 CNC1=NC=COC1=N       2.79545    1.558300    1.006820   0.1096   79.49 -0.1985 -0.0347  0.1638  1133.9215  0.125757 -434.099702 -434.091386 -434.090442 -434.133344  30.222 -1598.747977 -1607.749594 -1616.639514 -1489.735859
32300    gdb_32301                 CNc1c(=O)occn1       2.81351    1.563720    1.011430   2.0077   74.41 -0.2116 -0.0487  0.1629  1114.2290  0.113596 -454.000508 -453.992353 -453.991408 -454.034011  29.217 -1548.773788 -1556.987881 -1565.284177 -1446.412010
32301    gdb_32302                COc1ccc[nH]c1=O       2.70504    1.547390    0.990530   4.0408   77.30 -0.1987 -0.0215  0.1772  1145.0793  0.126214 -437.945227 -437.937481 -437.936536 -437.977533  29.447 -1662.688634 -1672.048559 -1680.937851 -1553.198354
32302    gdb_32303                 COC1=CC=COC1=N       2.75938    1.542470    0.995680   3.4827   78.61 -0.1990 -0.0308  0.1682  1142.4745  0.125101 -437.904215 -437.896358 -437.895414 -437.936718  29.686 -1636.953235 -1646.243506 -1655.133426 -1527.586574
32303    gdb_32304                   COc1cccoc1=O       2.77955    1.547560    1.000420   5.0459   73.15 -0.2170 -0.0431  0.1739  1122.5288  0.112982 -457.808380 -457.800692 -457.799748 -457.840760  28.651 -1589.086849 -1597.594616 -1605.891540 -1486.380568
32304    gdb_32305                 COC1=CN=CNC1=N       2.68849    1.578820    1.001030   1.7029   78.03 -0.2021 -0.0223  0.1798  1134.2065  0.126710 -434.091526 -434.083743 -434.082799 -434.123891  29.432 -1593.617464 -1602.953543 -1611.843463 -1483.804016
32305    gdb_32306                COc1cnc[nH]c1=O       2.70961    1.578770    1.003920   1.9848   72.44 -0.2211 -0.0324  0.1887  1115.2255  0.114754 -453.999470 -453.991877 -453.990932 -454.031739  28.221 -1548.122434 -1556.689187 -1564.985483 -1444.986310
32306    gdb_32307                 COC1=CN=COC1=N       2.76376    1.573920    1.009280   1.5429   73.68 -0.2206 -0.0423  0.1784  1112.6592  0.113624 -453.961527 -453.953811 -453.952866 -453.993980  28.556 -1524.312860 -1532.802429 -1541.098726 -1421.292197
32307    gdb_32308                   COc1cncoc1=O       2.78416    1.578260    1.013780   3.3479   68.28 -0.2391 -0.0553  0.1837  1093.1325  0.101453 -473.864532 -473.856968 -473.856023 -473.896891  27.564 -1475.718563 -1483.414961 -1491.118261 -1379.376479
32308    gdb_32309                 COC1=NC=CNC1=N       2.70412    1.620360    1.019710   3.1794   78.88 -0.1953 -0.0266  0.1686  1121.2837  0.126252 -434.095224 -434.087291 -434.086347 -434.127751  29.852 -1595.937992 -1605.179945 -1614.069865 -1486.226201
32309    gdb_32310              COc1c(=O)[nH]ccn1       2.72040    1.620550    1.022090   3.2572   73.33 -0.2140 -0.0377  0.1763  1102.6796  0.114427 -454.002597 -453.994891 -453.993947 -454.034971  28.562 -1550.084654 -1558.580499 -1566.877423 -1447.014419
32310    gdb_32311                 COC1=NC=COC1=N       2.78603    1.611620    1.027600   2.1371   74.22 -0.2178 -0.0470  0.1708  1100.1517  0.113362 -453.963265 -453.955447 -453.954503 -453.995897  28.738 -1525.403470 -1533.829034 -1542.125958 -1422.495132
32311    gdb_32312                 COc1c(=O)occn1       2.80080    1.617530    1.032020   3.4688   69.03 -0.2351 -0.0611  0.1740  1080.7829  0.101239 -473.864863 -473.857221 -473.856277 -473.897329  27.734 -1475.926268 -1483.573721 -1491.277649 -1379.651328
32312    gdb_32313            c1cc(c(=O)[nH]c1)CO       2.66573    1.472960    0.954310   2.2831   75.80 -0.2103 -0.0298  0.1805  1164.3308  0.126221 -437.954050 -437.946061 -437.945117 -437.986855  29.870 -1668.225146 -1677.432586 -1686.322506 -1559.047993
32313    gdb_32314                 OCC1=CC=COC1=N       2.71972    1.465510    0.957960   1.5373   77.19 -0.2090 -0.0393  0.1697  1162.8248  0.125143 -437.913233 -437.905150 -437.904206 -437.946109  30.159 -1642.612112 -1651.760565 -1660.650485 -1533.479511
32314    gdb_32315               c1cc(c(=O)oc1)CO       2.73728    1.471710    0.962800   3.0799   71.78 -0.2302 -0.0510  0.1792  1142.2001  0.112963 -457.817172 -457.809237 -457.808293 -457.850017  29.116 -1594.603908 -1602.956680 -1611.253604 -1492.189419
32315    gdb_32316            c1c(c(=O)[nH]cn1)CO       2.66996    1.502350    0.967130   0.7121   70.75 -0.2365 -0.0405  0.1961  1134.5878  0.114733 -454.008180 -454.000322 -453.999378 -454.040992  28.684 -1553.588037 -1561.988500 -1570.285424 -1450.792650
32316    gdb_32317                 OCC1=CN=COC1=N       2.72488    1.494370    0.970880   0.5620   72.05 -0.2333 -0.0506  0.1827  1133.2140  0.113625 -453.970414 -453.962447 -453.961503 -454.003291  29.061 -1529.889532 -1538.221597 -1546.518521 -1427.134934
32317    gdb_32318               c1c(c(=O)ocn1)CO       2.74212    1.499700    0.975330   1.7310   66.73 -0.2563 -0.0629  0.1934  1113.2010  0.101399 -473.873257 -473.865421 -473.864477 -473.906128  28.067 -1481.193579 -1488.719294 -1496.423222 -1385.172779
32318    gdb_32319                 OCC1=NC=CNC1=N       2.66085    1.538530    0.980700   6.0442   78.11 -0.2148 -0.0522  0.1626  1139.5611  0.126296 -434.094726 -434.086878 -434.085933 -434.127210  29.943 -1595.625493 -1604.920783 -1613.810076 -1485.886719
32319    gdb_32320            c1cnc(c(=O)[nH]1)CO       2.71985    1.506590    0.975340   2.4468   72.69 -0.2258 -0.0508  0.1750  1131.4848  0.113966 -453.992715 -453.984832 -453.983888 -454.025522  29.052 -1543.883611 -1552.268386 -1560.565310 -1441.085086
32320    gdb_32321                 OCC1=NC=COC1=N       2.74493    1.525140    0.986320   4.0463   73.60 -0.2388 -0.0723  0.1665  1119.7831  0.113240 -453.961293 -453.953503 -453.952558 -453.993926  28.980 -1524.166023 -1532.609156 -1540.905453 -1421.258312
32321    gdb_32322               c1coc(=O)c(n1)CO       2.79690    1.502700    0.983420   1.2401   68.63 -0.2483 -0.0741  0.1742  1110.1941  0.100698 -473.854540 -473.846714 -473.845770 -473.887388  28.294 -1469.448493 -1476.980483 -1484.684411 -1373.413261
32322    gdb_32323              CCc1c[nH]c(=O)n1C       2.94120    1.288190    0.970080   3.7821   78.62 -0.1846  0.0415  0.2261  1241.1884  0.159771 -419.276941 -419.267524 -419.266579 -419.311294  34.142 -1858.228597 -1869.205611 -1879.873892 -1729.914301
32323    gdb_32324                CCC1=COC(=N)N1C       2.94926    1.305390    0.976660   3.5914   79.58 -0.1835  0.0342  0.2177  1238.3440  0.159154 -419.239151 -419.229776 -419.228832 -419.273645  33.940 -1834.515031 -1845.518402 -1856.187310 -1706.289215
32324    gdb_32325                 CCc1coc(=O)n1C       2.97144    1.296050    0.977060   5.0773   74.22 -0.2072  0.0264  0.2336  1220.5119  0.147446 -439.148743 -439.139649 -439.138705 -439.183014  32.554 -1790.054136 -1800.345284 -1810.421196 -1668.425949
32325    gdb_32326                CN1C(=N)OC=C1CN       2.99964    1.322180    0.980170   4.5387   76.70 -0.1834  0.0262  0.2096  1204.5308  0.148783 -435.281529 -435.272465 -435.271521 -435.315355  33.219 -1712.503436 -1722.812782 -1732.888694 -1590.235818
32326    gdb_32327                CN1C(=N)OC=C1CO       3.24809    1.226510    0.905710   2.4359   72.26 -0.1894  0.0279  0.2174  1239.0624  0.135661 -455.157644 -455.148519 -455.147575 -455.192020  32.570 -1647.035422 -1656.417937 -1665.900853 -1531.850498
32327    gdb_32328              Cn1c(c[nH]c1=O)CO       3.25885    1.213350    0.900190   2.5239   71.21 -0.1908  0.0356  0.2264  1238.1168  0.136427 -455.196137 -455.187039 -455.186095 -455.230146  32.690 -1671.190126 -1680.589584 -1690.072500 -1555.774906
32328    gdb_32329                 Cn1c(coc1=O)CO       3.27339    1.224540    0.906310   4.0658   66.87 -0.2132  0.0215  0.2348  1218.0988  0.124015 -475.066988 -475.058186 -475.057242 -475.100927  31.162 -1602.418905 -1611.115552 -1620.005472 -1493.697323
32329    gdb_32330                 CNc1coc(=O)n1C       3.06276    1.342780    0.993920   5.6477   71.13 -0.1993  0.0320  0.2313  1175.9065  0.136267 -455.185398 -455.176411 -455.175466 -455.219342  32.057 -1664.451307 -1673.920418 -1683.402707 -1548.995299
32330    gdb_32331              Cn1c(c[nH]c1=O)OC       3.07093    1.350350    1.001060   3.7061   71.34 -0.1865  0.0448  0.2313  1167.7982  0.135516 -455.186700 -455.177314 -455.176370 -455.221306  32.784 -1665.268324 -1674.487059 -1683.969975 -1550.227727
32331    gdb_32332                COC1=COC(=N)N1C       3.29622    1.314160    0.950900   4.2237   72.69 -0.1806  0.0562  0.2368  1205.6267  0.135193 -455.152911 -455.143603 -455.142659 -455.187978  32.580 -1644.065422 -1653.333103 -1662.816019 -1529.314107
32332    gdb_32333                 Cn1c(coc1=O)OC       3.09725    1.360750    1.008930   4.9919   67.19 -0.2095  0.0292  0.2387  1147.0426  0.123197 -475.057735 -475.048675 -475.047731 -475.092434  31.143 -1596.612564 -1605.147314 -1614.037234 -1488.367889
32333    gdb_32334              CCc1ccc(=O)[nH]c1       4.48684    0.970630    0.850200   4.3189   84.06 -0.2099 -0.0357  0.1743  1369.6582  0.149687 -402.030212 -402.021988 -402.021044 -402.063441  31.130 -1852.350720 -1863.188428 -1873.264340 -1730.324692
32334    gdb_32335              CCc1c[nH]c(=O)cn1       4.57284    1.007790    0.875710   3.9792   80.65 -0.2237 -0.0583  0.1654  1320.8874  0.137695 -418.074363 -418.066273 -418.065328 -418.107456  30.275 -1731.451698 -1741.484312 -1750.966601 -1615.717703
32335    gdb_32336              CCc1c[nH]c(=O)nc1       4.56024    0.993740    0.873480   6.0827   79.32 -0.2304 -0.0555  0.1749  1328.2353  0.137873 -418.080256 -418.072117 -418.071173 -418.113644  30.105 -1735.149609 -1745.151475 -1754.634391 -1619.600729
32336    gdb_32337               CCC1=COC(=N)C=C1       4.47896    0.990080    0.863080   3.6009   85.81 -0.2084 -0.0439  0.1645  1361.7283  0.148629 -401.989820 -401.981487 -401.980543 -402.023137  31.429 -1827.004376 -1837.773686 -1847.849598 -1705.033569
32337    gdb_32338               CCC1=COC(=N)C=N1       4.55633    1.028030    0.890100   2.7184   82.06 -0.2256 -0.0664  0.1592  1312.3058  0.136670 -418.035220 -418.027014 -418.026069 -418.068471  30.531 -1706.889113 -1716.848936 -1726.331225 -1591.254265
32338    gdb_32339               CCC1=COC(=N)N=C1       4.54240    1.013120    0.886440   4.7449   80.91 -0.2273 -0.0657  0.1616  1321.1335  0.136889 -418.039488 -418.031220 -418.030275 -418.073201  30.344 -1709.567322 -1719.488239 -1728.970528 -1594.222383
32339    gdb_32340                 CCc1ccc(=O)oc1       4.53105    0.985580    0.861950   4.8929   79.70 -0.2311 -0.0563  0.1747  1340.4964  0.136456 -421.893993 -421.885826 -421.884882 -421.927239  30.412 -1779.143010 -1789.127933 -1798.610849 -1663.865214
32340    gdb_32341                 CCc1coc(=O)cn1       4.61685    1.022570    0.888440   3.4967   76.23 -0.2469 -0.0812  0.1656  1292.0846  0.124458 -437.936587 -437.928551 -437.927607 -437.969735  29.537 -1657.266957 -1666.444903 -1675.334823 -1548.305039
32341    gdb_32342                 CCc1cnc(=O)oc1       4.58738    1.007980    0.884830   6.0601   75.01 -0.2546 -0.0766  0.1780  1301.0895  0.124431 -437.943385 -437.935245 -437.934301 -437.976988  29.533 -1661.532763 -1670.645449 -1679.535369 -1552.856362
32342    gdb_32343              CNc1ccc(=O)[nH]c1       4.78859    1.006180    0.837120   5.2852   81.83 -0.1860 -0.0322  0.1538  1333.7075  0.138392 -418.068279 -418.060211 -418.059266 -418.100883  30.909 -1727.633933 -1737.680353 -1747.162641 -1611.593087
32343    gdb_32344              CNc1c[nH]c(=O)cn1       4.89344    1.039440    0.866810   4.8857   79.67 -0.1893 -0.0563  0.1330  1285.2022  0.126079 -434.114427 -434.106208 -434.105263 -434.147801  30.216 -1607.988047 -1617.050532 -1625.939825 -1498.807757
32344    gdb_32345              CNc1c[nH]c(=O)nc1       4.80949    1.017310    0.876070   6.7416   77.11 -0.2088 -0.0544  0.1544  1289.1528  0.126455 -434.114978 -434.106890 -434.105946 -434.148265  29.719 -1608.333805 -1617.478494 -1626.368414 -1499.098921
32345    gdb_32346               CNC1=COC(=N)C=C1       4.73408    1.031400    0.852620   4.5438   83.30 -0.1885 -0.0397  0.1488  1323.2501  0.137369 -418.028137 -418.019967 -418.019023 -418.060902  31.140 -1702.444467 -1712.426880 -1721.909796 -1586.504649
32346    gdb_32347               CNC1=COC(=N)C=N1       4.89150    1.052330    0.884640   3.4707   80.62 -0.1965 -0.0644  0.1321  1277.8932  0.125286 -434.074298 -434.066071 -434.065127 -434.107584  30.228 -1582.806739 -1591.864204 -1600.754124 -1473.571227
32347    gdb_32348               CNC1=COC(=N)N=C1       4.95197    1.046640    0.870130   5.7505   78.73 -0.2031 -0.0619  0.1411  1287.4291  0.125586 -434.076814 -434.068702 -434.067758 -434.109997  30.055 -1584.385551 -1593.515180 -1602.405100 -1475.085406
32348    gdb_32349                 CNc1ccc(=O)oc1       4.79631    1.027000    0.851560   5.8836   77.40 -0.2040 -0.0523  0.1517  1301.9483  0.125218 -437.932153 -437.924157 -437.923213 -437.964799  30.113 -1654.484582 -1663.687629 -1672.577549 -1545.207655
32349    gdb_32350                 CNc1coc(=O)cn1       4.97347    1.047890    0.880290   4.5426   75.16 -0.2089 -0.0787  0.1302  1258.5001  0.113005 -453.976199 -453.968107 -453.967163 -454.009505  29.300 -1533.519672 -1541.773298 -1550.070222 -1431.034275
32350    gdb_32351                 CNc1cnc(=O)oc1       5.00948    1.041100    0.867900   7.0658   72.96 -0.2197 -0.0723  0.1474  1267.5717  0.113162 -453.981006 -453.973037 -453.972093 -454.013984  29.215 -1536.536108 -1544.866917 -1553.163841 -1433.844887
32351    gdb_32352               COC1=CNC(=N)C=N1       4.95187    1.066700    0.882510   1.8286   81.14 -0.1841 -0.0564  0.1277  1267.4581  0.125785 -434.086738 -434.078621 -434.077677 -434.120073  29.973 -1590.612951 -1599.739442 -1608.629362 -1481.408187
32352    gdb_32353              COc1ccc(=O)[nH]c1       4.87278    1.026270    0.852330   4.8419   77.03 -0.2004 -0.0371  0.1633  1293.6134  0.125886 -437.942641 -437.934805 -437.933861 -437.975173  29.628 -1661.065896 -1670.369345 -1679.259265 -1551.717433
32353    gdb_32354              COc1c[nH]c(=O)cn1       4.99214    1.064760    0.882450   3.3730   74.85 -0.2054 -0.0639  0.1415  1243.9675  0.113737 -453.991579 -453.983721 -453.982776 -454.024496  28.774 -1543.170760 -1551.571223 -1559.867520 -1440.441262
32354    gdb_32355              COc1c[nH]c(=O)nc1       5.07606    1.043640    0.870470   6.8510   72.59 -0.2175 -0.0574  0.1602  1257.1264  0.114021 -453.991040 -453.983293 -453.982349 -454.023696  28.609 -1542.832533 -1551.302649 -1559.599573 -1439.939255
32355    gdb_32356               COC1=COC(=N)C=C1       4.81500    1.052020    0.868160   3.9182   78.60 -0.2013 -0.0446  0.1568  1283.5686  0.124873 -437.902153 -437.894214 -437.893270 -437.934826  29.869 -1635.659312 -1644.898127 -1653.788047 -1526.399327
32356    gdb_32357               COC1=COC(=N)C=N1       4.98866    1.083780    0.895370   2.0652   76.37 -0.2073 -0.0727  0.1345  1238.0251  0.112499 -453.949876 -453.941765 -453.940821 -453.984020  29.128 -1517.001752 -1525.243456 -1533.540380 -1415.042208
32357    gdb_32358               COC1=COC(=N)N=C1       5.03357    1.068120    0.886130   4.9617   74.01 -0.2176 -0.0671  0.1505  1248.2332  0.113115 -453.949955 -453.942080 -453.941136 -453.983020  28.791 -1517.051326 -1525.441121 -1533.738045 -1414.414699
32358    gdb_32359                 COc1ccc(=O)oc1       4.87896    1.047430    0.867070   4.9140   72.80 -0.2207 -0.0574  0.1633  1262.3991  0.112728 -457.806093 -457.798336 -457.797392 -457.838644  28.823 -1587.651736 -1596.116205 -1604.413129 -1485.052759
32359    gdb_32360                 COc1coc(=O)cn1       5.06380    1.078310    0.894010   3.6336   70.79 -0.2253 -0.0869  0.1384  1217.2870  0.100372 -473.851887 -473.844033 -473.843089 -473.885138  28.089 -1467.783712 -1475.298132 -1483.002060 -1372.001365
32360    gdb_32361                 COc1cnc(=O)oc1       5.08642    1.062980    0.884200   6.4738   68.36 -0.2399 -0.0781  0.1618  1228.1317  0.100705 -473.853802 -473.846087 -473.845143 -473.886645  27.910 -1468.985391 -1476.587035 -1484.290963 -1372.947021
32361    gdb_32362               OCC1=CNC(=N)C=N1       4.77809    1.012640    0.845730   1.5257   78.98 -0.2029 -0.0538  0.1491  1301.4168  0.126558 -434.091363 -434.083388 -434.082444 -434.124229  29.992 -1593.515180 -1602.730777 -1611.620697 -1484.016114
32362    gdb_32363              c1cc(=O)[nH]cc1CO       4.70408    0.995660    0.825970   5.2003   76.55 -0.2082 -0.0331  0.1750  1315.3717  0.126029 -437.950230 -437.942122 -437.941178 -437.983604  29.935 -1665.828062 -1674.960828 -1683.850748 -1557.007961
32363    gdb_32364            c1c(ncc(=O)[nH]1)CO       4.82030    1.009730    0.844540   3.1770   72.61 -0.2270 -0.0618  0.1653  1278.6337  0.114373 -453.994670 -453.986895 -453.985951 -454.027364  28.900 -1545.110391 -1553.562937 -1561.859861 -1442.240958
32364    gdb_32365            c1c(cnc(=O)[nH]1)CO       4.90173    1.012750    0.843750   6.6452   71.86 -0.2287 -0.0530  0.1757  1277.0723  0.114228 -454.000231 -453.992212 -453.991268 -454.033860  28.887 -1548.599968 -1556.899402 -1565.196326 -1446.317256
32365    gdb_32366               OCC1=COC(=N)C=C1       4.65260    1.018920    0.840240   4.6078   78.39 -0.2070 -0.0419  0.1651  1306.7177  0.124927 -437.909021 -437.900811 -437.899867 -437.942346  30.254 -1639.969044 -1649.037804 -1657.927724 -1531.118195
32366    gdb_32367               OCC1=COC(=N)C=N1       4.76162    1.033870    0.858230   2.0524   73.92 -0.2293 -0.0701  0.1592  1270.1541  0.113333 -453.954669 -453.946779 -453.945835 -453.987531  29.162 -1520.009403 -1528.389786 -1536.686710 -1417.245392
32367    gdb_32368               OCC1=COC(=N)N=C1       4.86578    1.035420    0.858320   5.8473   73.62 -0.2258 -0.0639  0.1620  1269.2144  0.113216 -453.958410 -453.950267 -453.949323 -453.992221  29.137 -1522.356914 -1530.578537 -1538.875461 -1420.188409
32368    gdb_32369                 c1cc(=O)occ1CO       4.71174    1.015350    0.839720   6.0785   72.38 -0.2296 -0.0544  0.1751  1284.7473  0.112772 -457.813004 -457.804963 -457.804019 -457.846272  29.230 -1591.988450 -1600.274707 -1608.571631 -1489.839398
32369    gdb_32370               c1c(=O)occ(n1)CO       4.82182    1.029750    0.857400   2.9103   68.26 -0.2505 -0.0848  0.1656  1249.1363  0.101077 -473.855822 -473.848091 -473.847147 -473.888575  28.202 -1470.252959 -1477.844563 -1485.548491 -1374.158114
32370    gdb_32371               c1c(coc(=O)n1)CO       4.90969    1.030740    0.856450   6.9991   67.77 -0.2529 -0.0747  0.1782  1248.7982  0.100774 -473.862339 -473.854334 -473.853389 -473.896011  28.323 -1474.342436 -1481.762102 -1489.465403 -1378.824271
32371    gdb_32372              CCc1cc([nH]c1)C#C       4.47879    0.885770    0.778150   1.5843   92.66 -0.1978  0.0019  0.1997  1481.8882  0.147540 -364.830123 -364.821077 -364.820133 -364.864447  33.797 -1863.468924 -1873.791447 -1883.867359 -1742.386043
32372    gdb_32373              CCc1cc([nH]c1)C#N       4.49343    0.885940    0.779470   4.5947   85.56 -0.2276 -0.0211  0.2065  1451.4223  0.137600 -380.935881 -380.927278 -380.926333 -380.970099  31.362 -1781.228850 -1790.940179 -1800.422467 -1666.456826
32373    gdb_32374              CCc1c[nH]c(n1)C#C       4.13694    0.962230    0.818010   3.2686   87.90 -0.2134 -0.0134  0.2000  1405.0953  0.136168 -380.889091 -380.880361 -380.879416 -380.922931  32.381 -1751.867704 -1761.499339 -1770.981628 -1636.858482
32374    gdb_32375              CCc1c[nH]c(n1)C#N       4.15181    0.962620    0.818970   5.3823   81.20 -0.2424 -0.0383  0.2041  1376.4504  0.125996 -396.992156 -396.983823 -396.982879 -397.025838  30.136 -1667.937747 -1676.929324 -1685.819244 -1559.206753
32375    gdb_32376                 CCc1cc(oc1)C#C       4.60382    0.893740    0.785220   1.3275   88.38 -0.2129 -0.0178  0.1952  1456.4292  0.135063 -384.695935 -384.687207 -384.686263 -384.729814  32.292 -1791.535685 -1801.169203 -1810.652119 -1676.911126
32376    gdb_32377                 CCc1cc(oc1)C#N       4.59624    0.895500    0.786350   5.1817   81.28 -0.2449 -0.0425  0.2024  1426.3812  0.124984 -400.799080 -400.790762 -400.789817 -400.832798  29.992 -1707.655929 -1716.657546 -1725.546839 -1599.307715
32377    gdb_32378                 CCc1coc(n1)C#C       6.45667    0.870050    0.774040   1.3521   83.44 -0.2316 -0.0341  0.1975  1442.4167  0.123521 -400.755344 -400.746848 -400.745903 -400.788924  31.054 -1680.211196 -1689.101116 -1697.990408 -1571.776386
32378    gdb_32379                 CCc1coc(n1)C#N       6.44690    0.870770    0.774490   5.1965   76.77 -0.2626 -0.0611  0.2016  1413.5084  0.113187 -416.855336 -416.847207 -416.846263 -416.888737  28.966 -1594.352904 -1602.583940 -1610.880864 -1492.183144
32379    gdb_32380              CNc1cc([nH]c1)C#C       6.50146    0.847500    0.755110   1.6698   90.54 -0.1772  0.0046  0.1818  1472.9157  0.136130 -380.867915 -380.858955 -380.858011 -380.901378  33.712 -1738.579573 -1748.066882 -1757.549798 -1623.333780
32380    gdb_32381              CNc1cc([nH]c1)C#N       6.48896    0.848620    0.755750   5.1850   83.56 -0.1973 -0.0180  0.1792  1441.8120  0.126174 -396.974013 -396.965500 -396.964556 -397.007263  31.312 -1656.552851 -1665.431476 -1674.321396 -1547.550773
32381    gdb_32382              CNc1c[nH]c(n1)C#C       6.29270    0.889400    0.786450   2.8892   86.52 -0.1835 -0.0101  0.1733  1412.6257  0.124731 -396.931060 -396.922351 -396.921407 -396.964404  32.288 -1629.599457 -1638.355090 -1647.245010 -1520.656365
32382    gdb_32383              CNc1c[nH]c(n1)C#N       6.31421    0.889670    0.786580   5.7847   79.87 -0.2044 -0.0343  0.1701  1383.4576  0.114568 -413.034668 -413.026360 -413.025415 -413.067811  30.061 -1546.010239 -1554.128322 -1562.424619 -1443.318391
32383    gdb_32384                 CNc1cc(oc1)C#C       6.74471    0.855340    0.764170   2.2688   86.21 -0.1935 -0.0143  0.1791  1445.9200  0.123738 -400.734437 -400.725832 -400.724888 -400.767658  32.089 -1667.091865 -1675.913387 -1684.803307 -1558.431779
32384    gdb_32385                 CNc1cc(oc1)C#N       6.72914    0.856270    0.764610   6.0159   79.24 -0.2151 -0.0387  0.1764  1415.9218  0.113616 -416.837956 -416.829750 -416.828806 -416.870990  29.841 -1583.446798 -1591.629515 -1599.926439 -1481.046742
32385    gdb_32386                 CNc1coc(n1)C#C       6.55824    0.895790    0.794530   1.7669   81.94 -0.2006 -0.0313  0.1692  1387.7797  0.112223 -416.797940 -416.789489 -416.788545 -416.831130  30.877 -1558.336398 -1566.365375 -1574.662299 -1456.034233
32386    gdb_32387                 CNc1coc(n1)C#N       6.56735    0.895840    0.794330   5.8420   75.42 -0.2220 -0.0575  0.1645  1359.9733  0.101851 -432.898450 -432.890342 -432.889398 -432.931475  28.853 -1472.803156 -1480.158189 -1487.862117 -1376.774826
32387    gdb_32388              COc1cc([nH]c1)C#C       6.61985    0.864100    0.768060   2.5618   85.81 -0.1926  0.0001  0.1927  1430.6339  0.123676 -400.742162 -400.733471 -400.732527 -400.775420  32.398 -1671.939372 -1680.706928 -1689.596848 -1563.302504
32388    gdb_32389              COc1cc([nH]c1)C#N       6.60311    0.865510    0.768960   5.4360   78.87 -0.2175 -0.0231  0.1944  1399.4920  0.113718 -416.847566 -416.839324 -416.838380 -416.880619  29.981 -1589.477159 -1597.637286 -1605.934210 -1487.089026
32389    gdb_32390              COc1c[nH]c(n1)C#C       4.11026    1.048980    0.840120   2.2689   81.51 -0.1972 -0.0162  0.1811  1307.0111  0.112508 -416.805930 -416.797511 -416.796566 -416.839199  30.838 -1563.350195 -1571.399253 -1579.695549 -1461.097603
32390    gdb_32391              COc1c[nH]c(n1)C#N       4.13236    1.049150    0.841150   4.2222   74.97 -0.2225 -0.0408  0.1817  1278.9982  0.102368 -432.908924 -432.900926 -432.899982 -432.941963  28.556 -1479.375685 -1486.799744 -1494.503672 -1383.356141
32391    gdb_32392                 COc1cc(oc1)C#C       6.86437    0.872590    0.778020   1.5421   81.60 -0.2087 -0.0194  0.1893  1403.0537  0.111329 -420.607752 -420.599423 -420.598479 -420.640770  30.730 -1599.866826 -1607.972987 -1616.269911 -1497.816920
32392    gdb_32393                 COc1cc(oc1)C#N       6.84524    0.873630    0.778610   5.6085   74.65 -0.2361 -0.0443  0.1917  1373.2333  0.101215 -436.710506 -436.702585 -436.701641 -436.743337  28.450 -1515.741714 -1523.214719 -1530.918647 -1419.951838
32393    gdb_32394                 COc1coc(n1)C#C       4.25746    1.051420    0.847700   0.2095   77.32 -0.2154 -0.0389  0.1764  1284.8309  0.099880 -436.670744 -436.662536 -436.661592 -436.704017  29.469 -1490.790702 -1498.083611 -1505.787539 -1395.278184
32394    gdb_32395                 COc1coc(n1)C#N       4.26890    1.052000    0.848540   4.1564   70.87 -0.2417 -0.0657  0.1760  1257.8196  0.089539 -452.770461 -452.762626 -452.761681 -452.803514  27.379 -1404.759845 -1411.397635 -1418.507940 -1315.486650
32395    gdb_32396              C#Cc1cc(c[nH]1)CO       6.27805    0.824760    0.743530   1.9041   84.99 -0.2030 -0.0037  0.1994  1461.1994  0.124409 -400.750726 -400.742054 -400.741110 -400.784421  32.264 -1677.313359 -1686.092838 -1694.982758 -1568.950713
32396    gdb_32397              c1c(c[nH]c1C#N)CO       6.29274    0.825460    0.743340   3.2829   77.96 -0.2324 -0.0263  0.2061  1430.7818  0.114438 -416.855934 -416.847711 -416.846767 -416.889398  29.857 -1594.728155 -1602.900204 -1611.197128 -1492.597927
32397    gdb_32398              C#Cc1[nH]cc(n1)CO       6.47570    0.866620    0.767990   2.0990   80.40 -0.2122 -0.0125  0.1997  1402.4757  0.112489 -416.807941 -416.799332 -416.798388 -416.841818  31.187 -1564.612115 -1572.541947 -1580.838871 -1462.741049
32398    gdb_32399            c1c(nc([nH]1)C#N)CO       6.47294    0.868480    0.769410   5.0937   73.79 -0.2413 -0.0375  0.2038  1371.2950  0.102312 -432.911058 -432.902863 -432.901919 -432.944683  28.938 -1480.714790 -1488.015229 -1495.719157 -1385.062965
32399    gdb_32400                 C#Cc1cc(co1)CO       6.67015    0.830590    0.748280   1.2830   80.66 -0.2180 -0.0230  0.1950  1437.5422  0.111794 -420.615418 -420.607029 -420.606085 -420.648798  30.844 -1604.677310 -1612.745821 -1621.042745 -1502.854562
32400    gdb_32401                 c1c(coc1C#N)CO       6.66988    0.831240    0.748240   4.1012   73.66 -0.2496 -0.0473  0.2023  1407.9191  0.101672 -436.718023 -436.710039 -436.709095 -436.751219  28.574 -1520.458700 -1527.892171 -1535.596099 -1424.897864
32401    gdb_32402                 C#Cc1nc(co1)CO       6.72300    0.873440    0.776760   1.2041   76.18 -0.2313 -0.0347  0.1966  1377.0771  0.099896 -436.673965 -436.665604 -436.664660 -436.707529  29.836 -1492.811908 -1500.008809 -1507.712737 -1397.481996
32402    gdb_32403               c1c(nc(o1)C#N)CO       6.71596    0.875080    0.777960   5.3093   69.64 -0.2621 -0.0618  0.2003  1347.0991  0.089550 -452.773863 -452.765875 -452.764931 -452.807210  27.746 -1406.894631 -1413.436412 -1420.547344 -1317.805923
32403    gdb_32404               Cc1c([nH]cc1CO)C       3.06697    1.146920    0.847940   0.5863   83.82 -0.1852  0.0564  0.2415  1372.7464  0.169861 -403.190478 -403.180157 -403.179213 -403.226656  36.474 -1952.576457 -1963.875384 -1975.137288 -1819.029992
32404    gdb_32405                  Cc1c(occ1CO)C       3.07841    1.157920    0.854820   2.1200   79.48 -0.2015  0.0335  0.2351  1350.4618  0.157584 -423.061617 -423.051710 -423.050766 -423.096947  34.955 -1883.985958 -1894.656121 -1905.325029 -1756.644930
32405    gdb_32406             Cc1c(c(c[nH]1)CO)N       3.15534    1.149570    0.854080   1.5321   80.52 -0.1720  0.0585  0.2305  1344.1546  0.159019 -419.233631 -419.223471 -419.222526 -419.269237  36.294 -1831.051182 -1841.561957 -1852.230238 -1703.523155
32406    gdb_32407                Cc1c(c(co1)CO)N       2.96720    1.262070    0.934180   3.1421   75.87 -0.2050  0.0227  0.2277  1249.5134  0.147871 -439.108083 -439.098880 -439.097936 -439.142033  33.799 -1764.539620 -1774.762369 -1784.838281 -1642.710003
32407    gdb_32408               Cc1c(c[nH]c1N)CO       3.09389    1.151250    0.851710   1.1300   79.30 -0.1869  0.0605  0.2475  1339.2884  0.159039 -419.235648 -419.225487 -419.224543 -419.271633  36.059 -1832.316867 -1842.827016 -1853.495924 -1705.026667
32408    gdb_32409                  Cc1c(coc1N)CO       3.11396    1.162960    0.859660   0.9996   75.42 -0.2038  0.0323  0.2361  1316.6503  0.146564 -439.107937 -439.098088 -439.097144 -439.143544  34.642 -1764.448004 -1774.265382 -1784.341294 -1643.658169
32409    gdb_32410      CC1=C([O-])C(C[NH3+])=CO1       3.02490    1.290330    0.941070   3.3206   76.72 -0.1863  0.0276  0.2139  1243.4001  0.148571 -439.113850 -439.105012 -439.104068 -439.147306  33.008 -1768.158465 -1778.610255 -1788.686167 -1646.018858
32410    gdb_32411             Cc1c(c(c[nH]1)CO)O       3.21072    1.149760    0.855850   1.7607   76.53 -0.1789  0.0542  0.2331  1325.0446  0.146158 -439.112112 -439.101909 -439.100965 -439.148476  35.607 -1767.067854 -1776.663094 -1786.739006 -1646.753043
32411    gdb_32412                Cc1c(c(co1)CO)O       3.22697    1.160290    0.862600   1.7905   72.37 -0.1956  0.0323  0.2278  1302.8566  0.134122 -458.982628 -458.973004 -458.972060 -459.017724  33.810 -1698.086417 -1707.156432 -1716.639348 -1583.713489
32412    gdb_32413               Cc1c(c[nH]c1O)CO       3.09403    1.159570    0.852390   1.1861   75.22 -0.1734  0.0566  0.2300  1312.5876  0.146127 -439.113586 -439.103461 -439.102517 -439.149511  35.589 -1767.992802 -1777.636988 -1787.712900 -1647.402515
32413    gdb_32414        CC1=C([O-])OC=C1C[NH3+]       2.73260    1.304720    0.970520  13.7415   88.61 -0.1192 -0.0220  0.0972  1218.9144  0.146196 -439.048303 -439.038942 -439.037997 -439.082517  34.311 -1727.027132 -1737.150735 -1747.226019 -1605.363177
32414    gdb_32415               CCc1c[nH]c(c1C)C       2.79862    1.193570    0.907540   1.7341   91.13 -0.1864  0.0527  0.2391  1379.4013  0.193616 -367.270871 -367.260488 -367.259544 -367.306506  37.682 -2139.357021 -2152.394776 -2164.842672 -1992.354880
32415    gdb_32416               CCc1c[nH]c(c1N)C       2.83702    1.211520    0.918000   1.2613   87.47 -0.1851  0.0534  0.2385  1345.9241  0.182665 -383.314789 -383.304495 -383.303550 -383.350563  37.366 -2018.311790 -2030.516213 -2042.370485 -1877.774247
32416    gdb_32417               CCc1c[nH]c(c1O)C       2.88200    1.225360    0.926160   1.6254   83.90 -0.1796  0.0515  0.2311  1319.8172  0.170059 -403.193933 -403.183805 -403.182860 -403.228925  36.726 -1954.744501 -1966.164537 -1977.425814 -1820.453810
32417    gdb_32418               CCc1c[nH]c(c1C)N       2.81672    1.200480    0.912030   1.1019   86.65 -0.1868  0.0574  0.2442  1346.0098  0.182792 -383.316202 -383.305969 -383.305024 -383.351564  37.277 -2019.198460 -2031.441161 -2043.295433 -1878.402383
32418    gdb_32419               CCc1c[nH]c(c1O)N       2.91325    1.224820    0.928670   0.6000   79.25 -0.1795  0.0555  0.2350  1289.7508  0.159219 -419.238299 -419.228245 -419.227301 -419.273593  36.282 -1833.980394 -1844.557685 -1855.226593 -1706.256584
32419    gdb_32420               CCc1c[nH]c(c1C)O       2.82434    1.212690    0.914260   0.7813   82.52 -0.1746  0.0580  0.2325  1317.4731  0.169891 -403.194383 -403.184234 -403.183290 -403.229550  36.804 -1955.026880 -1966.433738 -1977.695642 -1820.846003
32420    gdb_32421               CCc1c[nH]c(c1N)O       2.85708    1.228010    0.924190   0.5109   78.79 -0.1734  0.0611  0.2345  1286.6524  0.160006 -419.240926 -419.231411 -419.230467 -419.275219  35.655 -1835.628860 -1846.544379 -1857.213287 -1707.276914
32421    gdb_32422               CCc1c[nH]c(c1O)O       2.89531    1.247060    0.931620   1.2027   75.05 -0.1742  0.0578  0.2320  1259.6503  0.146919 -439.115390 -439.105841 -439.104897 -439.149436  35.403 -1769.124829 -1779.130460 -1789.206372 -1647.355452
32422    gdb_32423                  CCc1coc(c1C)C       2.83794    1.197650    0.913200   0.8117   86.64 -0.2024  0.0306  0.2330  1358.3620  0.181334 -387.142575 -387.132550 -387.131606 -387.177786  36.151 -2071.121065 -2083.494915 -2095.349815 -1930.590424
32423    gdb_32424                  CCc1coc(c1N)C       2.92198    1.201410    0.919970   1.5416   83.59 -0.1854  0.0339  0.2193  1330.8625  0.170442 -403.186414 -403.176528 -403.175584 -403.221239  35.938 -1950.026261 -1961.598154 -1972.860058 -1815.630776
32424    gdb_32425                  CCc1coc(c1O)C       2.93548    1.225840    0.931420   1.6730   79.69 -0.1956  0.0286  0.2242  1299.7818  0.157826 -423.064252 -423.054516 -423.053572 -423.098928  35.060 -1885.639445 -1896.416912 -1907.085820 -1757.888025
32425    gdb_32426                  CCc1coc(c1C)N       2.85111    1.209190    0.919780   0.4905   82.69 -0.2002  0.0313  0.2315  1323.5593  0.170297 -403.188902 -403.178951 -403.178007 -403.224184  35.874 -1951.587503 -1963.118608 -1974.380512 -1817.478790
32426    gdb_32427                  CCc1coc(c1N)N       2.92510    1.232410    0.932550   1.0122   79.54 -0.1857  0.0340  0.2197  1286.3281  0.160176 -419.234590 -419.225208 -419.224264 -419.268455  35.215 -1831.652963 -1842.651941 -1853.320849 -1703.032443
32427    gdb_32428                  CCc1coc(c1O)N       2.94578    1.235930    0.932290   0.6683   75.98 -0.1793  0.0394  0.2187  1268.5274  0.146943 -439.108467 -439.098931 -439.097987 -439.142905  34.811 -1764.780584 -1774.794372 -1784.870284 -1643.257191
32428    gdb_32429                  CCc1coc(c1N)O       2.94825    1.217440    0.927710   0.3904   75.28 -0.1835  0.0347  0.2182  1271.4795  0.146914 -439.109232 -439.099635 -439.098691 -439.143779  34.751 -1765.260628 -1775.236139 -1785.312051 -1643.805634
32429    gdb_32430               Cc1c([nH]cc1NC)C       3.06619    1.182290    0.868740   1.3122   88.61 -0.1651  0.0592  0.2243  1380.5571  0.182070 -383.309551 -383.299139 -383.298195 -383.344995  37.571 -2015.024898 -2027.155274 -2039.010174 -1874.280277
32430    gdb_32431             Cc1c(c(c[nH]1)NC)N       3.13794    1.184340    0.874650   1.4744   84.89 -0.1672  0.0599  0.2271  1352.5886  0.171451 -399.352950 -399.342839 -399.341894 -399.387627  37.116 -1893.653990 -1905.084066 -1916.345343 -1758.805443
32431    gdb_32432             Cc1c(c(c[nH]1)NC)O       3.04112    1.214780    0.926950   2.6084   80.64 -0.1761  0.0463  0.2224  1297.7105  0.159392 -419.231450 -419.221663 -419.220719 -419.266576  35.475 -1829.682585 -1840.427421 -1851.096329 -1701.853354
32432    gdb_32433               Cc1c(c[nH]c1N)NC       3.09101    1.187100    0.872590   0.8564   84.16 -0.1660  0.0626  0.2287  1347.4066  0.171293 -399.354722 -399.344495 -399.343551 -399.389855  37.110 -1894.765936 -1906.123221 -1917.385125 -1760.203533
32433    gdb_32434               CNc1c[nH]c(c1O)N       3.07081    1.216930    0.928960   1.6684   75.96 -0.1784  0.0503  0.2287  1266.9172  0.148776 -435.275801 -435.266261 -435.265317 -435.310488  34.924 -1708.909065 -1718.919716 -1728.995628 -1587.181732
32434    gdb_32435               Cc1c(c[nH]c1O)NC       3.09325    1.196970    0.873800   0.8625   79.80 -0.1608  0.0585  0.2193  1320.0815  0.158335 -419.233096 -419.222854 -419.221910 -419.268145  36.717 -1830.715464 -1841.174784 -1851.843692 -1702.837915
32435    gdb_32436               CNc1c[nH]c(c1N)O       3.18782    1.197240    0.881630   1.2028   76.80 -0.1677  0.0548  0.2225  1291.6296  0.148068 -435.274797 -435.265080 -435.264136 -435.308950  35.827 -1708.279046 -1718.178628 -1728.254540 -1586.216623
32436    gdb_32437               CNc1c[nH]c(c1O)O       3.21694    1.198770    0.882240   0.4978   72.11 -0.1640  0.0598  0.2238  1272.8355  0.135403 -455.153632 -455.143978 -455.143034 -455.187775  35.209 -1644.517856 -1653.568419 -1663.051335 -1529.186722
32437    gdb_32438                  Cc1c(occ1NC)C       3.08149    1.193080    0.875630   1.5762   84.16 -0.1819  0.0388  0.2207  1358.1502  0.169973 -403.182007 -403.172072 -403.171128 -403.216834  35.885 -1947.260828 -1958.801974 -1970.063878 -1812.866598
32438    gdb_32439                Cc1c(c(co1)NC)N       3.15660    1.193850    0.881080   2.4770   80.63 -0.1840  0.0386  0.2227  1330.9582  0.159235 -419.224543 -419.214822 -419.213878 -419.258953  35.472 -1825.348380 -1836.134632 -1846.803540 -1697.069853
32439    gdb_32440                  Cc1c(coc1N)NC       3.09623    1.208170    0.881030   1.3263   80.49 -0.1668  0.0556  0.2224  1321.1165  0.158984 -419.228312 -419.218448 -419.217504 -419.262927  35.842 -1827.713461 -1838.409980 -1849.078888 -1699.563573
32440    gdb_32441                  CNc1coc(c1N)N       3.21311    1.203820    0.888270   0.4273   76.81 -0.1814  0.0426  0.2239  1294.1500  0.148938 -435.273832 -435.264504 -435.263560 -435.307601  34.762 -1707.673500 -1717.817183 -1727.893095 -1585.370113
32441    gdb_32442                  CNc1coc(c1O)N       3.22124    1.208660    0.889620   1.3837   73.13 -0.1701  0.0515  0.2216  1274.2286  0.135811 -455.148127 -455.138737 -455.137793 -455.182014  34.451 -1641.063419 -1650.279644 -1659.762560 -1525.571643
32442    gdb_32443                  CNc1coc(c1N)O       3.18207    1.213740    0.890570   0.4524   72.26 -0.1736  0.0531  0.2267  1268.3911  0.135753 -455.150371 -455.140845 -455.139900 -455.184511  34.480 -1642.471550 -1651.602433 -1661.084721 -1527.138533
32443    gdb_32444               Cc1c([nH]cc1OC)C       3.08909    1.214460    0.886220   2.1876   84.48 -0.1803  0.0548  0.2351  1340.9202  0.169519 -403.184890 -403.174568 -403.173624 -403.220932  36.409 -1949.069937 -1960.368236 -1971.630140 -1815.438130
32444    gdb_32445             Cc1c(c(c[nH]1)OC)N       3.16972    1.216800    0.892420   2.0965   80.73 -0.1799  0.0553  0.2352  1312.5662  0.158880 -419.228124 -419.218045 -419.217101 -419.263029  36.059 -1827.595490 -1838.157094 -1848.826002 -1699.627579
32445    gdb_32446             Cc1c(c(c[nH]1)OC)O       3.23974    1.217700    0.895030   2.4800   76.94 -0.1783  0.0550  0.2333  1292.2588  0.146018 -439.106870 -439.096786 -439.095842 -439.142051  35.485 -1763.778452 -1773.448366 -1783.524278 -1642.721298
32446    gdb_32447               Cc1c(c[nH]c1N)OC       3.11367    1.219680    0.890290   1.1326   80.08 -0.1817  0.0583  0.2400  1307.9088  0.158795 -419.230194 -419.220096 -419.219152 -419.265587  35.937 -1828.894433 -1839.444115 -1850.113023 -1701.232747
32447    gdb_32448               COc1c[nH]c(c1O)N       3.25803    1.223200    0.898620   1.5538   72.36 -0.1805  0.0595  0.2401  1259.6753  0.135349 -455.151214 -455.141332 -455.140388 -455.186595  34.925 -1643.000540 -1651.908030 -1661.390946 -1528.446262
32448    gdb_32449               Cc1c(c[nH]c1O)OC       3.11569    1.230390    0.891930   0.9025   75.79 -0.1717  0.0593  0.2310  1280.5053  0.145820 -439.108594 -439.098448 -439.097504 -439.144541  35.525 -1764.860277 -1774.491286 -1784.567198 -1644.283796
32449    gdb_32450               COc1c[nH]c(c1N)O       3.20632    1.229830    0.898160   1.2114   71.80 -0.1714  0.0740  0.2453  1252.8362  0.136153 -455.154340 -455.144983 -455.144039 -455.188112  34.342 -1644.962133 -1654.199065 -1663.681981 -1529.398193
32450    gdb_32451               COc1c[nH]c(c1O)O       3.26075    1.231840    0.899230   1.6137   68.06 -0.1672  0.0611  0.2284  1233.2506  0.122105 -475.027809 -475.017707 -475.016763 -475.063213  34.788 -1577.833730 -1585.714615 -1594.604535 -1470.031449
32451    gdb_32452                  Cc1c(occ1OC)C       3.10326    1.226710    0.893910   0.5441   80.11 -0.1972  0.0338  0.2310  1317.9595  0.157548 -423.056426 -423.046675 -423.045730 -423.091267  34.644 -1880.728559 -1891.496614 -1902.164894 -1753.080678
32452    gdb_32453                Cc1c(c(co1)OC)N       3.20206    1.229340    0.899860   1.6063   76.75 -0.1854  0.0359  0.2213  1289.3473  0.146621 -439.099472 -439.089764 -439.088820 -439.134192  34.493 -1759.136140 -1769.041997 -1779.117909 -1637.789705
32453    gdb_32454                Cc1c(c(co1)OC)O       3.26031    1.228320    0.902340   2.1812   72.91 -0.1945  0.0337  0.2282  1270.0430  0.134262 -458.977314 -458.967943 -458.966999 -459.011571  33.447 -1694.751834 -1703.980609 -1713.463525 -1579.852426
32454    gdb_32455                  Cc1c(coc1N)OC       3.12041    1.241540    0.899470   1.1055   76.41 -0.1766  0.0496  0.2262  1281.5656  0.146395 -439.102932 -439.093111 -439.092166 -439.137992  34.695 -1761.307321 -1771.142270 -1781.217554 -1640.174239
32455    gdb_32456                  COc1coc(c1N)N       3.19981    1.241860    0.905130   1.3996   72.76 -0.1759  0.0505  0.2264  1254.2155  0.136280 -455.146453 -455.137227 -455.136282 -455.180137  33.880 -1640.012969 -1649.332105 -1658.814394 -1524.393809
32456    gdb_32457                  COc1coc(c1O)N       3.27350    1.241770    0.907410   1.9641   69.19 -0.1746  0.0441  0.2187  1234.2551  0.123150 -475.021259 -475.011865 -475.010921 -475.055420  33.474 -1573.723546 -1582.048708 -1590.938628 -1465.141271
32457    gdb_32458                  COc1coc(c1N)O       3.24325    1.242300    0.906590   1.0020   68.59 -0.1816  0.0406  0.2222  1230.5681  0.123175 -475.021621 -475.012358 -475.011414 -475.055518  33.326 -1573.950704 -1582.358070 -1591.247990 -1465.202767
32458    gdb_32459              c1c(c(c(o1)N)N)CO       2.97997    1.273830    0.942920   3.0963   71.89 -0.2036  0.0225  0.2260  1214.7274  0.137310 -455.155660 -455.146776 -455.145832 -455.189041  33.287 -1645.790445 -1655.324189 -1664.807105 -1529.981149
32459    gdb_32460           c1c(c(c([nH]1)N)O)CO       2.99910    1.289550    0.938780   2.0128   72.15 -0.1820  0.0432  0.2252  1210.5703  0.137345 -455.165271 -455.156253 -455.155309 -455.198922  33.655 -1651.821434 -1661.271092 -1670.754008 -1536.181565
32460    gdb_32461              c1c(c(c(o1)N)O)CO       3.28155    1.164850    0.868340   0.8851   68.30 -0.1963  0.0313  0.2276  1267.6961  0.124092 -475.031602 -475.022581 -475.021637 -475.065779  32.818 -1580.213872 -1588.773094 -1597.663014 -1471.641637
32461    gdb_32462           c1c(c(c([nH]1)O)N)CO       3.20102    1.156560    0.857900   0.6125   71.99 -0.1708  0.0558  0.2266  1285.7819  0.135588 -455.154951 -455.145206 -455.144261 -455.189872  35.086 -1645.345541 -1654.339000 -1663.821288 -1530.502609
32462    gdb_32463              c1c(c(c(o1)O)N)CO       3.17556    1.166100    0.869210   1.8592   67.87 -0.1891  0.0286  0.2177  1261.5413  0.123754 -475.029258 -475.020033 -475.019088 -475.063382  33.256 -1578.742991 -1587.174201 -1596.063494 -1470.137498
32463    gdb_32464      NC1=C([O-])C(C[NH3+])=CO1       3.04503    1.304490    0.947760   3.4541   73.01 -0.1687  0.0330  0.2017  1207.5394  0.137602 -455.157274 -455.148521 -455.147577 -455.190531  32.903 -1646.803244 -1656.419192 -1665.902108 -1530.916137
32464    gdb_32465        [NH3+]CC1=COC([O-])=C1O       2.88281    1.401750    1.003470  12.4307   75.22 -0.1187 -0.0087  0.1100  1134.7395  0.124574 -474.978895 -474.970628 -474.969684 -475.011546  31.567 -1547.139755 -1556.172119 -1565.062039 -1437.609941
32465    gdb_32466           c1c(c(c([nH]1)O)O)CO       2.99844    1.301980    0.943940   2.1657   68.09 -0.1706  0.0426  0.2133  1182.0403  0.124393 -475.041667 -475.032769 -475.031825 -475.074907  33.368 -1586.529750 -1595.166156 -1604.056076 -1477.369539
32466    gdb_32467              CCc1c[nH]c(=NC)o1       2.98693    1.112990    0.856920   3.2306   82.08 -0.1816  0.0352  0.2168  1389.9301  0.158279 -419.236620 -419.226752 -419.225808 -419.272666  34.540 -1832.926806 -1843.620814 -1854.289723 -1705.674884
32467    gdb_32468              CCc1coc(=NC)[nH]1       4.78994    0.887230    0.789010   3.6098   82.09 -0.1826  0.0350  0.2175  1503.2528  0.158287 -419.234471 -419.224585 -419.223641 -419.270441  34.590 -1831.578289 -1842.261002 -1852.929911 -1704.278676
32468    gdb_32469                 CCc1coc(=NC)o1       4.57152    0.929240    0.813960   3.2908   78.06 -0.2076  0.0238  0.2313  1453.2576  0.146309 -439.108004 -439.098631 -439.097686 -439.143606  32.756 -1764.490047 -1774.606120 -1784.681404 -1643.697075
32469    gdb_32470              CN=c1[nH]c(co1)CO       6.15171    0.837090    0.748890   2.4311   74.52 -0.1890  0.0272  0.2161  1487.0519  0.134951 -455.152152 -455.142613 -455.141669 -455.187586  33.139 -1643.589143 -1652.711869 -1662.194785 -1529.068123
32470    gdb_32471              CN=c1[nH]cc(o1)CO       3.07276    1.100340    0.850670   2.1948   74.73 -0.1911  0.0199  0.2111  1342.6605  0.135007 -455.155343 -455.145781 -455.144836 -455.191013  33.124 -1645.591524 -1654.699817 -1664.182106 -1531.218596
32471    gdb_32472                 CN=c1occ(o1)CO       4.72307    0.923040    0.808610   2.2054   70.52 -0.2174  0.0088  0.2261  1400.9257  0.123005 -475.025723 -475.016668 -475.015724 -475.060815  31.341 -1576.524746 -1585.062634 -1593.952554 -1468.526682
32472    gdb_32473              CNc1c[nH]c(=NC)o1       3.01149    1.163610    0.870190   3.8253   79.16 -0.1710  0.0490  0.2200  1339.5960  0.147282 -435.272698 -435.263100 -435.262156 -435.307731  33.999 -1706.961904 -1716.936160 -1727.012072 -1585.451689
32473    gdb_32474              CNc1coc(=NC)[nH]1       5.01562    0.908280    0.797920   4.1150   79.03 -0.1784  0.0452  0.2235  1456.0237  0.147377 -435.270481 -435.260892 -435.259948 -435.305624  33.851 -1705.570717 -1715.550620 -1725.626532 -1584.129528
32474    gdb_32475                 CNc1coc(=NC)o1       4.67892    0.965730    0.823230   4.0674   75.18 -0.1917  0.0417  0.2334  1401.3449  0.134994 -455.145365 -455.136015 -455.135070 -455.180689  32.480 -1639.330239 -1648.571565 -1658.053853 -1524.740193
32475    gdb_32476              CN=c1[nH]cc(o1)OC       3.14483    1.160620    0.881400   2.5389   74.72 -0.1820  0.0426  0.2245  1308.5526  0.134588 -455.146788 -455.137321 -455.136377 -455.181915  32.893 -1640.223185 -1649.391091 -1658.874007 -1525.509520
32476    gdb_32477              CN=c1[nH]c(co1)OC       5.22653    0.913860    0.811670   3.0686   74.72 -0.1883  0.0387  0.2270  1418.2306  0.134549 -455.142150 -455.132706 -455.131762 -455.177325  32.792 -1637.312798 -1646.495137 -1655.978053 -1522.629253
32477    gdb_32478                 CN=c1occ(o1)OC       4.83766    0.974420    0.836350   2.6856   70.75 -0.2054  0.0337  0.2391  1364.1048  0.122411 -475.018096 -475.008953 -475.008009 -475.053332  31.258 -1571.738735 -1580.221402 -1589.111322 -1463.831032
32478    gdb_32479              CCc1cc([nH]c1)C=O       5.02089    0.845790    0.765030   2.9171   86.25 -0.2238 -0.0426  0.1812  1495.6332  0.148574 -402.015762 -402.007059 -402.006115 -402.049959  31.748 -1843.283215 -1853.820346 -1863.896258 -1721.864616
32479    gdb_32480              CCc1c[nH]c(n1)C=O       3.38120    1.019250    0.821270   5.6106   82.10 -0.2376 -0.0564  0.1812  1389.0816  0.136532 -418.065354 -418.056803 -418.055859 -418.099320  30.853 -1725.798470 -1735.541802 -1745.024718 -1610.612290
32480    gdb_32481                 CCc1cc(oc1)C=O       5.04925    0.852790    0.767290   4.5265   81.62 -0.2415 -0.0564  0.1851  1476.9150  0.135669 -421.875359 -421.866815 -421.865871 -421.909413  30.655 -1767.450007 -1777.198359 -1786.681275 -1652.679238
32481    gdb_32482                 CCc1coc(n1)C=O       6.45622    0.851080    0.759000   3.7747   76.80 -0.2564 -0.0738  0.1826  1455.9981  0.123940 -437.934535 -437.926136 -437.925192 -437.968539  29.655 -1655.979308 -1664.929469 -1673.819389 -1547.554538
32482    gdb_32483              CNc1cc([nH]c1)C=O       6.45209    0.838010    0.746850   3.7956   84.61 -0.1917 -0.0396  0.1521  1474.0461  0.137169 -418.053841 -418.045252 -418.044308 -418.087241  31.632 -1718.573959 -1728.293445 -1737.776361 -1603.032609
32483    gdb_32484              CNc1c[nH]c(n1)C=O       5.04009    0.915480    0.781590   5.7421   81.92 -0.1996 -0.0515  0.1481  1408.5740  0.125128 -434.108739 -434.100229 -434.099285 -434.142174  30.731 -1604.418776 -1613.298656 -1622.188576 -1495.276763
32484    gdb_32485                 CNc1cc(oc1)C=O       6.62499    0.840430    0.750640   5.4323   79.84 -0.2100 -0.0533  0.1568  1456.3485  0.124303 -437.914125 -437.905703 -437.904759 -437.947467  30.487 -1643.171850 -1652.107578 -1660.997498 -1534.331669
32485    gdb_32486                 CNc1coc(n1)C=O       6.67527    0.872400    0.777440   4.6868   75.95 -0.2158 -0.0704  0.1454  1402.0920  0.112666 -453.977494 -453.969167 -453.968223 -454.010828  29.491 -1534.332296 -1542.438457 -1550.735381 -1431.864469
32486    gdb_32487              COc1cc([nH]c1)C=O       6.57658    0.854450    0.759870   3.4272   79.68 -0.2116 -0.0445  0.1671  1430.3994  0.124795 -437.927782 -437.919485 -437.918541 -437.960939  30.275 -1651.741740 -1660.755907 -1669.645827 -1542.785470
32487    gdb_32488              COc1c[nH]c(n1)C=O       3.35684    1.122320    0.845580   4.4677   76.36 -0.2182 -0.0569  0.1612  1287.7953  0.112958 -453.983728 -453.975534 -453.974590 -454.017001  29.223 -1538.244187 -1546.433807 -1554.730731 -1435.738082
32488    gdb_32489                 COc1cc(oc1)C=O       6.73897    0.857430    0.764360   4.5187   75.04 -0.2310 -0.0583  0.1726  1412.1854  0.111959 -457.787075 -457.778952 -457.778008 -457.820181  29.086 -1575.717770 -1583.952570 -1592.249494 -1473.467061
32489    gdb_32490                 COc1coc(n1)C=O       4.86346    0.983230    0.822130   3.4054   71.24 -0.2355 -0.0772  0.1583  1308.3487  0.100299 -473.850038 -473.841954 -473.841010 -473.883419  28.059 -1466.623447 -1473.993541 -1481.697469 -1370.922677
32490    gdb_32491              c1c(c[nH]c1C=O)CO       6.21940    0.815550    0.736250   1.6235   78.64 -0.2288 -0.0476  0.1812  1462.0814  0.125374 -437.936092 -437.927742 -437.926798 -437.969801  30.249 -1656.956340 -1665.937249 -1674.827169 -1548.346455
32491    gdb_32492            c1c(nc([nH]1)C=O)CO       5.18366    0.890310    0.763430   4.8802   74.76 -0.2364 -0.0556  0.1809  1397.1864  0.112848 -453.984443 -453.976028 -453.975084 -454.018330  29.663 -1538.692856 -1546.743797 -1555.040721 -1436.572041
32492    gdb_32493                 c1c(coc1C=O)CO       6.50170    0.817470    0.735300   3.7369   73.94 -0.2464 -0.0611  0.1853  1447.7650  0.112349 -457.794507 -457.786289 -457.785345 -457.828053  29.249 -1580.381417 -1588.556604 -1596.853528 -1478.406811
32493    gdb_32494               c1c(nc(o1)C=O)CO       6.70533    0.854870    0.761810   4.3536   69.73 -0.2559 -0.0742  0.1817  1388.9401  0.100318 -473.853116 -473.844864 -473.843920 -473.886923  28.440 -1468.554920 -1475.819592 -1483.523520 -1373.121469
32494    gdb_32495                CCc1c[nH]cc1C#C       1.97312    1.691030    0.973460   2.6356   87.83 -0.2037  0.0170  0.2207  1219.8825  0.147689 -364.829455 -364.820479 -364.819535 -364.863293  33.874 -1863.049748 -1873.416197 -1883.492109 -1741.661897
32495    gdb_32496                CCc1c[nH]cc1C#N       1.98619    1.700890    0.978470   6.0849   81.60 -0.2306 -0.0049  0.2257  1193.2325  0.137886 -380.937815 -380.929328 -380.928384 -380.971369  31.339 -1782.442452 -1792.226572 -1801.709488 -1667.253762
32496    gdb_32497                   CCc1cocc1C#C       1.98156    1.690430    0.973620   0.5949   82.74 -0.2218 -0.0058  0.2160  1202.7367  0.135290 -384.695475 -384.686802 -384.685858 -384.729074  32.328 -1791.247031 -1800.915062 -1810.397978 -1676.446769
32497    gdb_32498                   CCc1cocc1C#N       1.99195    1.701390    0.978240   3.7819   76.81 -0.2491 -0.0292  0.2199  1176.7159  0.125259 -400.801336 -400.793076 -400.792132 -400.834770  30.003 -1709.071590 -1718.109602 -1726.999522 -1600.545163
32498    gdb_32499                CNc1c[nH]cc1C#C       2.09567    1.612290    0.919870   2.2092   86.25 -0.1776  0.0195  0.1971  1238.4107  0.136188 -380.868973 -380.860000 -380.859056 -380.902463  33.852 -1739.243477 -1748.722628 -1758.205544 -1624.014627
32499    gdb_32500                CNc1c[nH]cc1C#N       2.12973    1.598890    0.921000   5.7724   79.96 -0.1949 -0.0014  0.1935  1214.1728  0.126358 -396.977574 -396.969079 -396.968135 -397.010828  31.361 -1658.787411 -1667.677331 -1676.567251 -1549.787843
32500    gdb_32501                   CNc1cocc1C#C       2.11387    1.602920    0.919450   1.5717   80.99 -0.1960 -0.0033  0.1927  1223.0993  0.123860 -400.735463 -400.726827 -400.725882 -400.768783  32.211 -1667.735689 -1676.537758 -1685.427051 -1559.137727
32501    gdb_32502                   CNc1cocc1C#N       2.14957    1.587820    0.920360   3.7699   75.03 -0.2132 -0.0261  0.1872  1199.4898  0.113757 -416.841473 -416.833224 -416.832280 -416.874627  29.972 -1585.653747 -1593.809482 -1602.106406 -1483.328992
32502    gdb_32503                COc1c[nH]cc1C#C       2.20339    1.592830    0.929980   3.4779   81.90 -0.2005  0.0183  0.2188  1212.4075  0.123828 -400.740178 -400.731509 -400.730565 -400.773413  32.475 -1670.694394 -1679.475755 -1688.365675 -1562.043093
32503    gdb_32504                COc1c[nH]cc1C#N       2.21887    1.594330    0.933250   7.1344   75.63 -0.2195 -0.0037  0.2158  1186.0142  0.114052 -416.848526 -416.840357 -416.839412 -416.881528  29.900 -1590.079568 -1598.285503 -1606.581800 -1487.659432
32504    gdb_32505                   COc1cocc1C#C       2.21913    1.588700    0.931360   1.5308   76.80 -0.2183 -0.0053  0.2130  1195.5475  0.111551 -420.605961 -420.597645 -420.596701 -420.639016  30.765 -1598.742957 -1606.857276 -1615.154200 -1496.716269
32505    gdb_32506                   COc1cocc1C#N       2.23467    1.589130    0.934250   4.9883   70.84 -0.2388 -0.0291  0.2097  1169.8798  0.101532 -436.711613 -436.703717 -436.702773 -436.744479  28.432 -1516.436367 -1523.925059 -1531.628987 -1420.668453
32506    gdb_32507                C#Cc1c[nH]cc1CO       2.17115    1.505480    0.893960   1.3422   80.76 -0.2030  0.0167  0.2197  1234.4289  0.124018 -400.748641 -400.739772 -400.738828 -400.782857  32.654 -1676.005003 -1684.660862 -1693.550782 -1567.969288
32507    gdb_32508            c1c(c(c[nH]1)C#N)CO       2.20178    1.498350    0.896570   4.9580   74.57 -0.2297 -0.0055  0.2242  1208.3078  0.114153 -416.856936 -416.848536 -416.847592 -416.890847  30.150 -1595.356919 -1603.417899 -1611.714823 -1493.507188
32508    gdb_32509                   C#Cc1cocc1CO       2.18910    1.498490    0.894510   1.6370   75.78 -0.2213 -0.0059  0.2154  1218.6667  0.111552 -420.614041 -420.605478 -420.604534 -420.647834  31.148 -1603.813230 -1611.772554 -1620.069478 -1502.249643
32509    gdb_32510               c1c(c(co1)C#N)CO       2.22217    1.490000    0.896920   3.0102   69.90 -0.2485 -0.0297  0.2187  1193.0585  0.101469 -436.719776 -436.711618 -436.710674 -436.753360  28.846 -1521.558723 -1528.883008 -1536.586936 -1426.241361
32510    gdb_32511                CCc1c[nH]cc1C=O       1.97433    1.551240    0.926480   4.5988   81.92 -0.2220 -0.0290  0.1929  1261.1644  0.148504 -402.008471 -401.999768 -401.998824 -402.042170  32.038 -1838.708047 -1849.245178 -1859.321090 -1716.976948
32511    gdb_32512                   CCc1cocc1C=O       1.97632    1.554620    0.926780   3.2389   76.68 -0.2398 -0.0494  0.1904  1244.9281  0.135736 -421.871932 -421.863374 -421.862430 -421.905711  30.823 -1765.299534 -1775.039101 -1784.522017 -1650.356200
32512    gdb_32513                CNc1c[nH]cc1C=O       2.56666    1.301000    0.869500   4.7392   80.28 -0.1925 -0.0250  0.1675  1287.0736  0.137066 -418.047886 -418.039217 -418.038272 -418.081300  31.941 -1714.837142 -1724.506429 -1733.988717 -1599.304578
32513    gdb_32514                   CNc1cocc1C=O       2.58873    1.297830    0.870410   3.8074   74.78 -0.2099 -0.0467  0.1633  1271.3822  0.124386 -437.911532 -437.903049 -437.902105 -437.944937  30.640 -1641.544719 -1650.442169 -1659.332089 -1532.744071
32514    gdb_32515                COc1c[nH]cc1C=O       2.57009    1.347970    0.889230   5.6856   75.64 -0.2124 -0.0252  0.1872  1247.0738  0.124774 -437.921956 -437.913557 -437.912613 -437.955223  30.561 -1648.085873 -1657.036033 -1665.925953 -1539.198628
32515    gdb_32516                   COc1cocc1C=O       2.58806    1.345440    0.890270   4.2616   70.35 -0.2303 -0.0471  0.1832  1231.3202  0.112114 -457.784891 -457.776690 -457.775746 -457.818135  29.230 -1574.347290 -1582.533145 -1590.830069 -1472.183177
32516    gdb_32517            c1c(c(c[nH]1)C=O)CO       2.61013    1.250490    0.849920   3.7419   74.82 -0.2213 -0.0301  0.1913  1276.4987  0.124790 -437.927743 -437.919133 -437.918189 -437.961739  30.824 -1651.717267 -1660.535024 -1669.424944 -1543.287477
32517    gdb_32518               c1c(c(co1)C=O)CO       2.63729    1.246110    0.850740   3.2212   69.70 -0.2395 -0.0505  0.1890  1261.2815  0.111996 -457.790602 -457.782162 -457.781218 -457.824467  29.632 -1577.930994 -1585.966874 -1594.263798 -1476.156564
32518    gdb_32519                 CCc1c[nH]cc1CC       1.69673    1.629850    0.952000   1.7247   89.56 -0.1954  0.0518  0.2472  1342.7309  0.194765 -367.263236 -367.253388 -367.252444 -367.298402  36.552 -2134.565990 -2147.939462 -2160.387358 -1987.269547
32519    gdb_32520                 CCc1c[nH]cc1CO       1.98295    1.438530    0.890550   0.6205   82.39 -0.1946  0.0544  0.2490  1333.7568  0.171127 -403.183041 -403.173345 -403.172401 -403.218391  35.274 -1947.909673 -1959.600793 -1970.862697 -1813.843630
32520    gdb_32521                 CCc1c[nH]cc1NC       1.95591    1.505590    0.913250   1.3487   86.99 -0.1702  0.0576  0.2278  1340.9627  0.183399 -383.301901 -383.292116 -383.291172 -383.336586  36.374 -2010.224454 -2022.748279 -2034.603179 -1869.003554
32521    gdb_32522                 CCc1c[nH]cc1OC       1.93579    1.614660    0.941110   2.3592   82.91 -0.1878  0.0541  0.2420  1291.4121  0.171071 -403.177695 -403.168164 -403.167220 -403.212173  35.102 -1944.555010 -1956.349669 -1967.611573 -1809.941779
32522    gdb_32523                    CCc1cocc1CC       1.67573    1.662750    0.956710   0.9724   84.81 -0.2133  0.0265  0.2398  1321.1184  0.182532 -387.131869 -387.122340 -387.121396 -387.166804  34.969 -2064.402954 -2077.088048 -2088.942948 -1923.699121
32523    gdb_32524                    CCc1cocc1CO       1.99383    1.438420    0.891020   2.2742   77.75 -0.2126  0.0290  0.2416  1316.9658  0.158847 -423.051120 -423.041753 -423.040809 -423.086021  33.732 -1877.398996 -1888.408014 -1899.076922 -1749.788766
32524    gdb_32525                    CCc1cocc1NC       1.95823    1.511540    0.915240   1.7959   82.31 -0.1882  0.0341  0.2223  1322.6006  0.171294 -403.171355 -403.161971 -403.161027 -403.205709  34.660 -1940.576603 -1952.463506 -1963.725410 -1805.885561
32525    gdb_32526                    CCc1cocc1OC       1.94586    1.614460    0.942600   1.0484   78.30 -0.2067  0.0295  0.2362  1273.7216  0.158974 -423.046277 -423.037156 -423.036212 -423.080484  33.320 -1874.359970 -1885.523355 -1896.192263 -1746.314249
32526    gdb_32527                 CNc1c[nH]cc1CO       2.56051    1.226030    0.839110   0.7755   79.60 -0.1713  0.0622  0.2335  1360.5056  0.159777 -419.220818 -419.211151 -419.210206 -419.256162  35.042 -1823.010909 -1833.831047 -1844.499327 -1695.318475
32527    gdb_32528                 CNc1c[nH]cc1NC       2.10984    1.454190    0.913640   1.7011   83.47 -0.1742  0.0582  0.2325  1318.6243  0.172100 -399.336106 -399.326321 -399.325377 -399.371411  35.707 -1883.084228 -1894.718872 -1905.980776 -1748.629757
32528    gdb_32529                 CNc1c[nH]cc1OC       2.48493    1.332950    0.881240   1.7846   80.31 -0.1653  0.0624  0.2277  1326.8969  0.159327 -419.214251 -419.204492 -419.203547 -419.249103  35.106 -1818.890057 -1829.652464 -1840.320745 -1690.888889
32529    gdb_32530                    CNc1cocc1CO       1.87970    1.692300    0.939530   2.5657   74.71 -0.2064  0.0231  0.2295  1237.5217  0.148541 -439.092198 -439.083375 -439.082431 -439.125957  32.654 -1754.571640 -1765.032842 -1775.108754 -1632.622168
32530    gdb_32531                    CNc1cocc1NC       2.56709    1.265430    0.859560   2.6360   79.59 -0.1867  0.0442  0.2309  1354.8428  0.159752 -419.207119 -419.197688 -419.196744 -419.241872  34.435 -1814.414663 -1825.382893 -1836.051801 -1686.351371
32531    gdb_32532                    CNc1cocc1OC       2.51101    1.330020    0.882210   1.6315   75.79 -0.1863  0.0399  0.2262  1310.3923  0.147554 -439.083802 -439.074704 -439.073760 -439.117882  33.127 -1749.303074 -1759.591712 -1769.667624 -1627.555033
32532    gdb_32533                 COc1c[nH]cc1CO       2.57665    1.261840    0.856140   1.3091   75.54 -0.1869  0.0576  0.2445  1321.8681  0.147342 -439.096484 -439.087009 -439.086065 -439.131702  33.895 -1757.261143 -1767.313210 -1777.389122 -1636.227207
32533    gdb_32534                 COc1c[nH]cc1OC       2.58641    1.338410    0.892000   2.6864   76.30 -0.1835  0.0572  0.2407  1297.2867  0.146927 -439.085613 -439.076183 -439.075239 -439.120044  33.809 -1750.439493 -1760.519798 -1770.595710 -1628.911708
32534    gdb_32535                    COc1cocc1CO       2.60344    1.259640    0.858070   2.0886   71.10 -0.2059  0.0321  0.2380  1304.8305  0.135199 -458.964470 -458.955431 -458.954487 -458.998989  32.155 -1686.692109 -1696.129217 -1705.612133 -1571.957108
32535    gdb_32536                    COc1cocc1OC       2.61160    1.337850    0.894750   0.0562   71.81 -0.2062  0.0336  0.2399  1279.2218  0.135165 -458.954347 -458.945565 -458.944620 -458.988103  31.762 -1680.339835 -1689.938213 -1699.420501 -1565.126045
32536    gdb_32537             c1c(c(c[nH]1)CO)CO       2.61268    1.173910    0.818230   0.9712   74.99 -0.1930  0.0594  0.2525  1353.0336  0.147384 -439.102288 -439.092632 -439.091688 -439.138594  34.066 -1760.903206 -1770.841693 -1780.917605 -1640.551999
32537    gdb_32538                c1c(c(co1)CO)CO       2.64560    1.170530    0.819780   3.5934   70.57 -0.2115  0.0321  0.2436  1336.7221  0.135024 -458.969907 -458.960606 -458.959662 -459.005196  32.560 -1690.103875 -1699.376576 -1708.859492 -1575.852057
32538    gdb_32539                CCc1c[nH]ccc1=O       2.81626    1.408780    1.009900   6.1054   82.37 -0.2126 -0.0098  0.2028  1186.5701  0.149786 -402.017869 -402.009605 -402.008661 -402.050769  31.495 -1844.605376 -1855.417984 -1865.493896 -1722.372898
32539    gdb_32540                 CCC1=CNC=NC1=N       2.83948    1.427990    1.022990   5.5649   83.42 -0.2060 -0.0144  0.1916  1175.0604  0.150399 -398.176434 -398.168149 -398.167205 -398.209405  31.408 -1783.231231 -1794.030033 -1804.105945 -1660.683116
32540    gdb_32541                CCc1c[nH]cnc1=O       2.88836    1.434590    1.031790   6.9485   77.73 -0.2308 -0.0220  0.2088  1151.9174  0.138023 -418.074246 -418.066109 -418.065165 -418.107217  30.387 -1731.378280 -1741.381401 -1750.864317 -1615.567729
32541    gdb_32542                   CCc1coccc1=O       2.82547    1.415680    1.014330   3.3140   77.29 -0.2358 -0.0350  0.2007  1166.9079  0.137040 -421.881357 -421.873288 -421.872344 -421.914231  30.207 -1771.213806 -1781.260225 -1790.743141 -1655.702577
32542    gdb_32543                 CCC1=COC=NC1=N       2.84760    1.434820    1.027150   2.7767   78.19 -0.2351 -0.0291  0.2059  1155.7367  0.137770 -418.044542 -418.036489 -418.035545 -418.077445  30.065 -1712.738752 -1722.794584 -1732.277500 -1596.885531
32543    gdb_32544                   CCc1cocnc1=O       2.89672    1.439970    1.035260   4.4129   72.69 -0.2526 -0.0446  0.2080  1133.4536  0.125207 -437.940064 -437.932085 -437.931141 -437.973047  29.238 -1659.448806 -1668.662520 -1677.552440 -1550.383349
32544    gdb_32545                CNc1c[nH]ccc1=O       2.68053    1.506430    0.971940   5.3953   82.45 -0.1807 -0.0053  0.1754  1177.7976  0.138281 -418.066019 -418.057747 -418.056803 -418.098899  31.295 -1726.215763 -1736.134170 -1745.617086 -1610.348109
32545    gdb_32546                 CNC1=CNC=NC1=N       3.06036    1.443880    1.009890   5.6153   83.22 -0.1842 -0.0027  0.1815  1149.8999  0.139140 -414.213387 -414.205169 -414.204224 -414.246266  31.015 -1657.815400 -1667.767065 -1677.249353 -1541.586928
32546    gdb_32547                CNc1c[nH]cnc1=O       3.13179    1.450840    1.017180   7.0500   77.73 -0.1982 -0.0142  0.1839  1126.9367  0.126747 -434.112477 -434.104379 -434.103435 -434.145401  30.049 -1606.764405 -1615.902818 -1624.792738 -1497.301735
32547    gdb_32548                   CNc1coccc1=O       2.68298    1.518780    0.977210   2.8054   77.14 -0.2017 -0.0307  0.1710  1157.5611  0.125524 -437.928421 -437.920333 -437.919388 -437.961261  30.047 -1652.142718 -1661.288034 -1670.177327 -1542.987528
32548    gdb_32549                 CNC1=COC=NC1=N       2.76008    1.527300    0.990340   2.5144   77.85 -0.2003 -0.0239  0.1764  1145.1873  0.126177 -434.092449 -434.084315 -434.083371 -434.125410  30.025 -1594.196655 -1603.312478 -1612.202398 -1484.757203
32549    gdb_32550                   CNc1cocnc1=O       2.78474    1.530410    0.994760   4.4271   72.42 -0.2137 -0.0395  0.1743  1125.4096  0.113702 -453.987763 -453.979729 -453.978784 -454.020759  29.118 -1540.776186 -1549.066207 -1557.362504 -1438.096261
32550    gdb_32551                COc1c[nH]ccc1=O       2.63793    1.560680    0.986720   6.9521   76.69 -0.2011 -0.0084  0.1927  1147.1117  0.125899 -437.926738 -437.918811 -437.917867 -437.959193  30.000 -1651.086621 -1660.332966 -1669.222886 -1541.689839
32551    gdb_32552                 COC1=CNC=NC1=N       2.72572    1.568360    1.001900   6.4872   77.83 -0.1971 -0.0044  0.1927  1133.5143  0.126463 -434.085901 -434.077936 -434.076992 -434.118486  29.905 -1590.087726 -1599.309598 -1608.199518 -1480.412330
32552    gdb_32553                COc1c[nH]cnc1=O       2.74377    1.574430    1.006820   8.0221   72.02 -0.2196 -0.0167  0.2029  1113.0451  0.114198 -453.983747 -453.975974 -453.975030 -454.016235  28.837 -1538.256110 -1546.709911 -1555.006835 -1435.257410
32553    gdb_32554                 COC1=COC=CC1=N       2.62207    1.576790    0.990880   2.9084   77.21 -0.2090 -0.0194  0.1896  1144.7418  0.125612 -437.891867 -437.884077 -437.883133 -437.924280  29.475 -1629.204754 -1638.537068 -1647.426988 -1519.781617
32554    gdb_32555                   COc1coccc1=O       2.64117    1.576140    0.993340   4.2983   71.60 -0.2295 -0.0339  0.1956  1125.9454  0.113249 -457.789845 -457.782162 -457.781217 -457.822213  28.606 -1577.455970 -1585.966874 -1594.263171 -1474.742159
32555    gdb_32556                 COC1=COC=NC1=N       2.72401    1.584750    1.008330   3.8787   72.59 -0.2244 -0.0273  0.1971  1112.7026  0.113931 -453.953456 -453.945768 -453.944824 -453.985921  28.469 -1519.248235 -1527.755374 -1536.052298 -1416.235102
32556    gdb_32557                   COc1cocnc1=O       2.74422    1.588630    1.012670   5.6386   66.99 -0.2452 -0.0435  0.2017  1093.0237  0.101455 -473.848949 -473.841361 -473.840416 -473.881411  27.619 -1465.940090 -1473.621428 -1481.324728 -1369.662639
32557    gdb_32558              c1c[nH]cc(c1=O)CO       2.59605    1.491920    0.953000   4.9663   74.95 -0.2124 -0.0080  0.2044  1164.6986  0.126184 -437.939685 -437.931580 -437.930636 -437.972547  30.258 -1659.210980 -1668.345628 -1677.235548 -1550.069594
32558    gdb_32559                 OCC1=CNC=NC1=N       2.68732    1.493520    0.965700   4.4823   76.10 -0.2058 -0.0120  0.1938  1152.4394  0.126762 -434.098825 -434.090702 -434.089758 -434.131709  30.197 -1598.197652 -1607.320378 -1616.210298 -1488.709882
32559    gdb_32560                 c1cocc(c1=O)CO       2.59838    1.506350    0.959190   2.2837   70.06 -0.2366 -0.0336  0.2030  1143.9309  0.113359 -457.801997 -457.794075 -457.793131 -457.834827  29.021 -1585.081459 -1593.442389 -1601.739313 -1482.657557
32560    gdb_32561                 OCC1=COC=NC1=N       2.68639    1.508450    0.971810   1.9236   71.03 -0.2352 -0.0282  0.2070  1131.9509  0.114052 -453.965701 -453.957783 -453.956838 -453.998547  28.917 -1526.932082 -1535.294895 -1543.591191 -1424.158031
32561    gdb_32562               c1c(c(=O)nco1)CO       2.70321    1.514000    0.976320   3.7899   65.49 -0.2535 -0.0435  0.2101  1111.5120  0.101523 -473.860728 -473.852902 -473.851958 -473.893618  28.049 -1473.331519 -1480.863509 -1488.567437 -1377.322642
32562    gdb_32563                CCN1C(=N)OC=C1C       1.98082    1.857880    1.040760   3.4571   79.15 -0.1835  0.0378  0.2213  1176.9423  0.159182 -419.243317 -419.234130 -419.233186 -419.277513  33.923 -1837.129234 -1848.250576 -1858.919484 -1708.716420
32563    gdb_32564                CCN1C(=N)OC=C1N       1.99422    1.899130    1.065440   4.1469   75.42 -0.1766  0.0504  0.2270  1136.6202  0.148199 -435.287138 -435.278012 -435.277068 -435.321483  33.759 -1716.023134 -1726.293574 -1736.369486 -1594.081193
32564    gdb_32565                CCN1C(=N)OC=C1O       2.03346    1.881010    1.054520   3.8539   71.53 -0.1810  0.0433  0.2243  1123.0780  0.135574 -455.164243 -455.155267 -455.154323 -455.198391  32.945 -1651.176354 -1660.652368 -1670.135284 -1535.848358
32565    gdb_32566              CCn1c(c[nH]c1=O)C       1.94552    1.877600    1.038830   3.7060   78.07 -0.1838  0.0468  0.2306  1175.8162  0.159639 -419.280511 -419.271142 -419.270198 -419.314995  34.203 -1860.468804 -1871.475939 -1882.144847 -1732.236712
32566    gdb_32567              CCn1c(c[nH]c1=O)N       2.04510    1.836940    1.049930   4.5173   74.49 -0.1743  0.0583  0.2326  1142.5939  0.148545 -435.324129 -435.314781 -435.313837 -435.358389  34.157 -1739.235320 -1749.366453 -1759.442365 -1617.240040
32567    gdb_32568              CCn1c(c[nH]c1=O)O       2.08220    1.829260    1.048350   4.4686   70.44 -0.1784  0.0508  0.2292  1124.0086  0.135681 -455.201780 -455.192419 -455.191474 -455.236357  33.505 -1674.731160 -1683.965582 -1693.447871 -1559.672364
32568    gdb_32569                 CCn1c(coc1=O)C       1.96883    1.877850    1.045350   4.9953   73.79 -0.2063  0.0311  0.2374  1157.0423  0.147310 -439.152550 -439.143529 -439.142585 -439.187113  32.590 -1792.443063 -1802.780019 -1812.855931 -1670.998109
32569    gdb_32570                 CCn1c(coc1=O)N       2.07523    1.836940    1.058420   5.6215   70.35 -0.1960  0.0436  0.2396  1122.3239  0.136479 -455.196418 -455.187581 -455.186637 -455.230268  32.379 -1671.366456 -1680.929694 -1690.412610 -1555.851462
32570    gdb_32571                  CCn1c(ccc1C)C       1.88192    1.826460    1.015500   2.0335   90.81 -0.1825  0.0481  0.2306  1256.0892  0.193974 -367.266808 -367.256904 -367.255960 -367.301350  36.760 -2136.807452 -2150.145783 -2162.593679 -1989.119444
32571    gdb_32572                  CCn1c(ccc1N)C       1.87729    1.868640    1.016030   1.5799   87.03 -0.1746  0.0534  0.2281  1229.6262  0.182936 -383.312660 -383.302760 -383.301816 -383.347348  36.552 -2016.975823 -2029.427484 -2041.282384 -1875.756805
32572    gdb_32573                  CCn1c(ccc1O)C       1.95362    1.831700    1.027980   1.0618   82.75 -0.1710  0.0611  0.2322  1202.0315  0.170441 -403.191588 -403.181919 -403.180975 -403.226022  35.780 -1953.272992 -1964.981055 -1976.242959 -1818.632151
32573    gdb_32574                  CCn1c(cnc1O)C       1.93844    1.879420    1.036970   2.5986   77.96 -0.1918  0.0517  0.2434  1178.3837  0.159814 -419.262345 -419.253098 -419.252154 -419.296563  33.950 -1849.069475 -1860.153167 -1870.822075 -1720.670466
32574    gdb_32575                  CCn1c(ccc1N)N       1.93587    1.851950    1.029290   0.4213   83.11 -0.1688  0.0600  0.2287  1196.7621  0.171984 -399.357700 -399.347795 -399.346851 -399.392766  36.311 -1896.634657 -1908.194001 -1919.455905 -1762.030212
32575    gdb_32576                  CCn1c(ccc1O)N       1.99354    1.829230    1.029540   0.3764   78.89 -0.1689  0.0648  0.2338  1175.9524  0.159348 -419.236879 -419.227158 -419.226214 -419.271625  35.612 -1833.089331 -1843.875583 -1854.544491 -1705.021647
32576    gdb_32577                  CCn1c(cnc1O)N       1.99124    1.865560    1.038960   2.1042   74.14 -0.1896  0.0550  0.2446  1151.9914  0.148718 -435.307307 -435.298006 -435.297062 -435.341904  33.766 -1728.679363 -1738.839989 -1748.915901 -1606.895554
32577    gdb_32578                  CCn1c(ccc1O)O       1.94352    1.904820    1.039750   0.2521   74.50 -0.1606  0.0683  0.2289  1149.0526  0.146619 -439.114450 -439.104795 -439.103850 -439.149316  35.038 -1768.534970 -1778.474085 -1788.549370 -1647.280151
32578    gdb_32579                  CCn1c(ncc1O)C       2.01431    1.813930    1.035980   3.0025   78.26 -0.1895  0.0478  0.2372  1177.8312  0.159250 -419.253484 -419.244016 -419.243071 -419.287864  34.428 -1843.509118 -1854.454130 -1865.122410 -1715.211765
32579    gdb_32580                  CCn1c(cnc1O)O       2.03555    1.858310    1.048350   1.8798   70.09 -0.1814  0.0597  0.2410  1125.3858  0.136046 -455.184024 -455.174877 -455.173933 -455.218712  33.095 -1663.589110 -1672.957819 -1682.440735 -1548.599968
32580    gdb_32581                CCn1cc(c(c1)C)C       3.07162    1.049450    0.849650   1.7280   91.76 -0.1919  0.0532  0.2451  1471.6865  0.193450 -367.265837 -367.255582 -367.254638 -367.301522  37.153 -2136.198141 -2149.316216 -2161.764112 -1989.227375
32581    gdb_32582                CCn1cc(c(c1)N)C       3.14471    1.055170    0.856650   1.6609   88.51 -0.1704  0.0561  0.2264  1434.5153  0.182565 -383.309313 -383.299187 -383.298243 -383.344784  37.034 -2014.875551 -2027.185395 -2039.040295 -1874.147872
32582    gdb_32583                CCn1cc(c(c1)O)C       3.17446    1.055570    0.856580   1.7980   84.09 -0.1813  0.0511  0.2324  1412.3847  0.169883 -403.187312 -403.177282 -403.176337 -403.222845  36.167 -1950.589764 -1962.071296 -1973.332572 -1816.638555
32583    gdb_32584                CCn1cc(c(c1)N)N       3.24952    1.056400    0.864390   1.2535   84.98 -0.1666  0.0593  0.2259  1397.0816  0.171882 -399.353080 -399.343093 -399.342149 -399.388608  36.626 -1893.735566 -1905.243453 -1916.505357 -1759.421029
32584    gdb_32585                CCn1cc(c(c1)O)N       3.33884    1.049400    0.863970   3.1653   80.01 -0.1798  0.0451  0.2249  1376.5936  0.159921 -419.232165 -419.222725 -419.221781 -419.266854  35.009 -1830.131254 -1841.093836 -1851.762744 -1702.027801
32585    gdb_32586                CCn1cc(c(c1)O)O       3.29837    1.060210    0.868040   2.9474   76.13 -0.1823  0.0493  0.2316  1349.1765  0.146419 -439.108020 -439.098248 -439.097304 -439.143496  35.096 -1764.500087 -1774.365784 -1784.441696 -1643.628049
32586    gdb_32587                  CCn1cc(cc1C)C       2.63014    1.208940    0.897890   1.9029   91.65 -0.1869  0.0509  0.2379  1398.5223  0.193672 -367.266469 -367.256353 -367.255409 -367.301684  36.993 -2136.594726 -2149.800026 -2162.247922 -1989.329032
32587    gdb_32588                  CCn1cc(cc1N)C       2.77113    1.201750    0.912960   1.5972   87.74 -0.1764  0.0586  0.2350  1361.3345  0.182749 -383.311700 -383.301610 -383.300665 -383.347078  36.770 -2016.373415 -2028.705849 -2040.560122 -1875.587378
32588    gdb_32589                  CCn1cc(cc1O)C       2.86988    1.193270    0.909940   1.0744   83.49 -0.1753  0.0646  0.2399  1343.8628  0.170177 -403.191236 -403.181377 -403.180433 -403.226221  36.046 -1953.052109 -1964.640945 -1975.902849 -1818.757025
32589    gdb_32590                  CCn1cc(nc1C)C       2.65903    1.238140    0.914540   3.5043   86.96 -0.2019  0.0393  0.2412  1362.6236  0.182298 -383.332052 -383.322091 -383.321146 -383.367446  35.795 -2029.144478 -2041.557861 -2053.412133 -1888.368481
32590    gdb_32591                  CCn1cc(nc1O)C       2.88638    1.224630    0.928860   2.2336   78.92 -0.1932  0.0552  0.2485  1308.1858  0.159496 -419.263835 -419.254444 -419.253500 -419.298553  34.234 -1850.004464 -1860.997794 -1871.666702 -1721.919209
32591    gdb_32592                  CCn1cc(cc1C)N       2.62515    1.225610    0.903120   1.7583   88.12 -0.1663  0.0531  0.2194  1358.6800  0.182705 -383.309798 -383.299793 -383.298849 -383.344798  36.958 -2015.179893 -2027.565665 -2039.420565 -1874.156657
32592    gdb_32593                  CCn1cc(cc1N)N       2.70237    1.229660    0.918750   1.8433   84.12 -0.1621  0.0590  0.2211  1321.6461  0.171754 -399.354974 -399.344927 -399.343983 -399.390829  36.707 -1894.924068 -1906.394305 -1917.656209 -1760.814727
32593    gdb_32594                  CCn1cc(cc1O)N       2.83671    1.212300    0.914880   1.1823   79.82 -0.1603  0.0678  0.2282  1304.7812  0.159269 -419.234354 -419.224608 -419.223664 -419.269103  36.003 -1831.504871 -1842.275435 -1852.944343 -1703.439069
32594    gdb_32595                  CCn1cc(nc1C)N       2.66818    1.254960    0.919510   3.0517   83.60 -0.1747  0.0407  0.2154  1323.3375  0.171636 -399.379169 -399.369447 -399.368503 -399.413983  35.592 -1910.106648 -1921.780825 -1933.042730 -1775.344070
32595    gdb_32596                  CCn1cc(nc1O)N       2.81163    1.255620    0.930640   1.8880   75.44 -0.1700  0.0604  0.2304  1271.1128  0.148571 -435.310571 -435.301281 -435.300337 -435.345204  34.213 -1730.727553 -1740.895081 -1750.970993 -1608.966334
32596    gdb_32597                  CCn1cc(cc1C)O       2.64050    1.225470    0.903220   2.0066   83.44 -0.1766  0.0483  0.2249  1332.6960  0.170109 -403.187829 -403.178004 -403.177060 -403.222706  36.038 -1950.914186 -1962.524357 -1973.786261 -1816.551331
32597    gdb_32598                  CCn1cc(cc1N)O       2.69233    1.226970    0.899960   2.3402   79.74 -0.1713  0.0541  0.2254  1310.6149  0.159147 -419.233482 -419.223680 -419.222736 -419.268481  35.828 -1830.957683 -1841.693107 -1852.362015 -1703.048758
32598    gdb_32599                  CCn1cc(cc1O)O       2.85207    1.212400    0.914640   2.0777   75.23 -0.1683  0.0628  0.2311  1279.0477  0.146518 -439.112079 -439.102407 -439.101463 -439.146864  35.199 -1767.047146 -1776.975594 -1787.051506 -1645.741499
32599    gdb_32600                  CCn1cc(nc1C)O       2.68668    1.256580    0.921510   3.2225   79.01 -0.1882  0.0345  0.2227  1296.3729  0.159420 -419.260341 -419.250987 -419.250043 -419.294850  34.291 -1847.811947 -1858.828495 -1869.497403 -1719.595543
32600    gdb_32601                  CCn1cc(nc1N)O       2.84494    1.238290    0.920360   3.1986   75.27 -0.1771  0.0443  0.2214  1272.7372  0.148741 -435.309623 -435.300472 -435.299528 -435.343631  33.995 -1730.132674 -1740.387426 -1750.463338 -1607.979262
32601    gdb_32602                  CCn1cc(nc1O)O       2.84429    1.254320    0.932710   2.1045   70.88 -0.1821  0.0552  0.2373  1244.4926  0.136270 -455.191140 -455.182177 -455.181232 -455.225671  32.972 -1668.054464 -1677.538635 -1687.020923 -1552.966803
32602    gdb_32603              CCn1cc([nH]c1=O)C       2.77435    1.241020    0.919020   3.7354   79.76 -0.1838  0.0443  0.2281  1314.0587  0.159516 -419.281615 -419.272187 -419.271243 -419.316371  34.224 -1861.161574 -1872.131686 -1882.800594 -1733.100164
32603    gdb_32604                CCN1C=C(C)OC1=N       3.03031    1.212660    0.937710   3.2570   81.13 -0.1815  0.0363  0.2178  1301.9446  0.158854 -419.245885 -419.236528 -419.235584 -419.280812  34.013 -1838.740677 -1849.755342 -1860.424250 -1710.786572
32604    gdb_32605                 CCn1cc(oc1=O)C       2.85805    1.247580    0.931940   4.6484   75.85 -0.2044  0.0290  0.2334  1287.8769  0.147148 -439.155401 -439.146316 -439.145372 -439.189957  32.661 -1794.232091 -1804.528886 -1814.604798 -1672.782744
32605    gdb_32606              CCn1cc([nH]c1=O)N       2.78101    1.256660    0.926700   4.4691   75.83 -0.1746  0.0540  0.2286  1274.1265  0.148571 -435.324389 -435.315099 -435.314154 -435.358878  34.022 -1739.398472 -1749.566001 -1759.641285 -1617.546892
32606    gdb_32607                CCN1C=C(N)OC1=N       2.97156    1.239480    0.947780   3.9581   77.20 -0.1681  0.0523  0.2203  1260.6261  0.147827 -435.289084 -435.279801 -435.278857 -435.323786  33.977 -1717.244267 -1727.416188 -1737.492100 -1595.526346
32607    gdb_32608                 CCn1cc(oc1=O)N       2.85638    1.266060    0.935780   5.0244   72.15 -0.1852  0.0478  0.2329  1250.4819  0.136071 -455.199668 -455.190637 -455.189693 -455.234055  32.690 -1673.405861 -1682.847361 -1692.330277 -1558.227839
32608    gdb_32609              CCn1cc([nH]c1=O)O       2.80269    1.252750    0.926940   3.1896   71.30 -0.1861  0.0431  0.2292  1250.2778  0.135560 -455.199351 -455.190132 -455.189188 -455.233938  33.237 -1673.206940 -1682.530469 -1692.013385 -1558.154420
32609    gdb_32610                CCN1C=C(O)OC1=N       2.99821    1.237500    0.947310   2.0514   72.36 -0.1777  0.0489  0.2266  1236.5706  0.134970 -455.166379 -455.157142 -455.156198 -455.201389  33.119 -1652.516714 -1661.828947 -1671.311863 -1537.729630
32610    gdb_32611                 CCn1cc(oc1=O)O       2.87655    1.265950    0.936640   3.0477   67.30 -0.1960  0.0480  0.2440  1225.5782  0.123302 -475.077111 -475.068134 -475.067190 -475.111658  31.801 -1608.771179 -1617.358012 -1626.247932 -1500.431122
32611    gdb_32612               CCN1C=CC(=N)N=C1       4.49680    1.030880    0.906380   6.5239   85.90 -0.2031 -0.0171  0.1860  1312.0463  0.150124 -398.168569 -398.160304 -398.159360 -398.202103  30.772 -1778.295873 -1789.107225 -1799.183137 -1656.101045
32612    gdb_32613                 CCn1ccc(=O)cc1       4.43285    1.001670    0.884540   7.0512   84.04 -0.2105 -0.0087  0.2018  1330.2263  0.149510 -402.009499 -402.001282 -402.000337 -402.042879  30.876 -1839.353126 -1850.195226 -1860.270511 -1717.421852
32613    gdb_32614                 CCn1ccc(=O)nc1       4.54631    1.025980    0.904320   8.0261   79.08 -0.2270 -0.0252  0.2018  1291.1199  0.137719 -418.066045 -418.057920 -418.056975 -418.099551  29.858 -1726.232078 -1736.242729 -1745.725018 -1610.757245
32614    gdb_32615               CCN1C=NC(=N)N=C1       4.55860    1.053100    0.929910   7.5304   80.78 -0.2239 -0.0357  0.1882  1273.6423  0.138202 -414.221334 -414.213113 -414.212168 -414.255312  29.773 -1662.802214 -1672.751996 -1682.234285 -1547.263374
32615    gdb_32616                 CCn1cnc(=O)nc1       4.53316    1.052220    0.934420   8.7651   74.09 -0.2435 -0.0433  0.2002  1249.7162  0.125772 -434.120617 -434.112521 -434.111576 -434.154682  28.890 -1611.872328 -1621.011997 -1629.901289 -1503.125646
32616    gdb_32617                 CCn1ccc(c1)C#C       4.58206    0.902920    0.805580   3.2317   90.59 -0.2009  0.0178  0.2187  1445.6280  0.147501 -364.824322 -364.815427 -364.814482 -364.858448  33.302 -1859.828744 -1870.246021 -1880.321306 -1738.621616
32617    gdb_32618                 CCn1ccc(c1)C#N       4.61451    0.902750    0.806260   6.8992   83.73 -0.2305 -0.0036  0.2269  1415.2020  0.137665 -380.932929 -380.924505 -380.923561 -380.966722  30.832 -1779.376443 -1789.200096 -1798.683012 -1664.337728
32618    gdb_32619                 CCn1cc(nc1)C#C       4.64623    0.922950    0.816380   4.6918   85.96 -0.2127  0.0067  0.2194  1411.3563  0.136204 -380.881902 -380.873236 -380.872292 -380.915865  31.882 -1747.356541 -1757.028338 -1766.511254 -1632.424503
32619    gdb_32620                 CCn1cc(nc1)C#N       4.66102    0.923530    0.818110   8.0532   79.18 -0.2464 -0.0163  0.2301  1380.9451  0.126182 -396.988413 -396.980174 -396.979230 -397.022141  29.549 -1665.588981 -1674.639543 -1683.529463 -1556.886852
32620    gdb_32621                  CCn1ccc(c1C)C       2.83087    1.242930    0.947940   1.8969   91.08 -0.1867  0.0504  0.2371  1337.7964  0.193540 -367.265438 -367.255211 -367.254267 -367.301333  36.996 -2135.947765 -2149.083411 -2161.531307 -1989.108776
32621    gdb_32622                  CCn1ccc(c1N)C       2.91794    1.241280    0.949180   1.3735   87.31 -0.1847  0.0550  0.2397  1316.2526  0.182668 -383.312068 -383.301915 -383.300971 -383.347820  36.718 -2016.604338 -2028.897239 -2040.752139 -1876.052990
32622    gdb_32623                  CCn1ccc(c1O)C       2.94526    1.269440    0.966160   1.0170   83.22 -0.1743  0.0579  0.2322  1282.2911  0.169964 -403.190332 -403.180293 -403.179349 -403.225879  36.052 -1952.484841 -1963.960725 -1975.222629 -1818.542417
32623    gdb_32624                  CCn1ccc(c1C)N       2.85972    1.253290    0.951700   1.4155   87.38 -0.1751  0.0498  0.2249  1304.1202  0.182736 -383.309001 -383.298945 -383.298000 -383.344185  36.726 -2014.679768 -2027.033538 -2038.887810 -1873.771994
32624    gdb_32625                  CCn1ccc(c1O)N       2.95166    1.274760    0.967280   1.3056   79.83 -0.1669  0.0503  0.2173  1251.7572  0.159330 -419.232044 -419.222360 -419.221416 -419.266679  35.625 -1830.055325 -1840.864795 -1851.533703 -1701.917987
32625    gdb_32626                  CCn1ccc(c1C)O       2.85377    1.263830    0.956890   1.5580   83.32 -0.1751  0.0487  0.2237  1276.0031  0.169976 -403.188371 -403.178413 -403.177469 -403.223473  36.061 -1951.254296 -1962.781009 -1974.042913 -1817.032631
32626    gdb_32627                  CCn1ccc(c1N)O       2.93831    1.260940    0.959730   0.4633   79.30 -0.1760  0.0530  0.2290  1254.0188  0.159208 -419.233955 -419.224087 -419.223143 -419.269407  35.690 -1831.254495 -1841.948503 -1852.617411 -1703.629832
32627    gdb_32628                  CCn1ccc(c1O)O       2.97034    1.286490    0.973250   1.3582   75.15 -0.1716  0.0569  0.2285  1223.1907  0.146838 -439.110625 -439.101198 -439.100254 -439.144924  34.752 -1766.134748 -1776.216935 -1786.292847 -1644.524131
32628    gdb_32629                  CCn1cnc(c1C)C       2.89571    1.250660    0.956040   3.7811   86.45 -0.2018  0.0389  0.2407  1311.8523  0.182468 -383.329046 -383.319087 -383.318143 -383.364409  35.619 -2027.258186 -2039.672824 -2051.527724 -1886.462736
32629    gdb_32630                  CCn1cnc(c1O)C       3.02967    1.274830    0.974060   2.9560   78.93 -0.1903  0.0475  0.2377  1256.4790  0.158814 -419.252293 -419.242510 -419.241566 -419.287636  34.624 -1842.761755 -1853.509101 -1864.178009 -1715.068693
32630    gdb_32631                  CCn1cnc(c1C)N       2.90741    1.268120    0.964260   3.2878   82.94 -0.1788  0.0393  0.2181  1274.2558  0.171887 -399.376453 -399.366753 -399.365809 -399.411051  35.250 -1908.402334 -1920.090316 -1931.352220 -1773.504214
32631    gdb_32632                  CCn1cnc(c1O)N       3.03899    1.294470    0.983180   1.8625   74.86 -0.1898  0.0467  0.2366  1219.4928  0.148948 -435.301028 -435.291897 -435.290953 -435.335127  33.527 -1724.739234 -1735.006537 -1745.082449 -1602.642926
32632    gdb_32633                  CCn1cnc(c1C)O       2.93543    1.270310    0.964940   3.1293   78.86 -0.1870  0.0342  0.2212  1250.6561  0.159553 -419.258318 -419.248948 -419.248004 -419.292570  34.164 -1846.542496 -1857.549004 -1868.217912 -1718.164823
32633    gdb_32634                  CCn1cnc(c1N)O       3.00874    1.278620    0.974920   2.1588   74.77 -0.1895  0.0379  0.2274  1221.7342  0.148766 -435.303498 -435.294215 -435.293271 -435.337888  33.784 -1726.289182 -1736.461103 -1746.537015 -1604.375478
32634    gdb_32635                  CCn1cnc(c1O)O       3.07703    1.293230    0.982150   2.0430   71.10 -0.1766  0.0418  0.2184  1196.1519  0.135649 -455.178483 -455.169141 -455.168197 -455.212800  33.492 -1660.112083 -1669.358428 -1678.841344 -1544.890135
32635    gdb_32636                 CCn1ccn(c1=O)C       3.17507    1.268740    0.984400   3.2448   78.88 -0.1860  0.0387  0.2246  1247.0621  0.159665 -419.272228 -419.262872 -419.261928 -419.307164  33.516 -1855.271147 -1866.286440 -1876.955348 -1727.322689
32636    gdb_32637                 CCn1ccc(c1)C=O       5.03041    0.855030    0.781970   6.0329   84.21 -0.2259 -0.0238  0.2021  1470.8942  0.148081 -402.005821 -401.997088 -401.996144 -402.040337  31.596 -1837.045148 -1847.563454 -1857.639366 -1715.826724
32637    gdb_32638                 CCn1cc(nc1)C=O       5.07756    0.873430    0.792640   7.5689   79.64 -0.2378 -0.0336  0.2042  1437.5280  0.136656 -418.060095 -418.051573 -418.050629 -418.094217  30.326 -1722.498400 -1732.259930 -1741.742846 -1607.410112
32638    gdb_32639                  CCc1ccn(c1)CC       3.69520    0.868160    0.803260   1.9844   91.03 -0.1959  0.0487  0.2447  1574.3355  0.194610 -367.260112 -367.250333 -367.249389 -367.295928  35.883 -2132.605652 -2146.022422 -2158.470318 -1985.717090
32639    gdb_32640                  CCn1ccc(c1)CO       3.28466    0.953530    0.798900   3.0642   83.27 -0.2019  0.0399  0.2419  1483.8516  0.171454 -403.181272 -403.171843 -403.170898 -403.216533  34.411 -1946.799609 -1958.658274 -1969.919551 -1812.677718
32640    gdb_32641                  CCn1ccc(c1)NC       4.81024    0.846770    0.768090   1.5571   88.72 -0.1643  0.0519  0.2162  1569.6498  0.183152 -383.296372 -383.286602 -383.285658 -383.331954  35.738 -2006.754957 -2019.288194 -2031.143094 -1866.096932
32641    gdb_32642                  CCn1ccc(c1)OC       4.74063    0.867790    0.786400   1.6001   84.27 -0.1803  0.0470  0.2273  1521.7725  0.170755 -403.171705 -403.162230 -403.161285 -403.206910  34.448 -1940.796231 -1952.626030 -1963.887307 -1806.639199
32642    gdb_32643                  CCc1cn(cn1)CC       4.64062    0.847920    0.779680   3.7156   86.74 -0.2115  0.0366  0.2481  1571.6454  0.183503 -383.323219 -383.313688 -383.312744 -383.358592  34.499 -2023.601691 -2036.284903 -2048.139803 -1882.812517
32643    gdb_32644                  CCn1cc(nc1)CO       3.40224    0.973190    0.803830   2.3993   78.85 -0.2100  0.0388  0.2488  1455.0181  0.159738 -419.242091 -419.232632 -419.231688 -419.277936  33.350 -1836.359908 -1847.310567 -1857.979475 -1708.981856
32644    gdb_32645                  CCn1cc(nc1)NC       3.57367    0.969100    0.812520   2.9788   83.86 -0.1754  0.0417  0.2171  1473.8625  0.172152 -399.364807 -399.355356 -399.354412 -399.399720  34.285 -1901.094364 -1912.938596 -1924.200500 -1766.393909
32645    gdb_32646                  CCn1cc(nc1)OC       5.07040    0.881070    0.799180   2.9473   79.96 -0.1905  0.0339  0.2244  1484.2312  0.159768 -419.239889 -419.230631 -419.229687 -419.274809  33.001 -1834.978133 -1846.054922 -1856.723830 -1707.019635
32646    gdb_32647                   CCn1cccc1C#C       2.04961    1.766400    1.023610   1.9190   89.77 -0.1980  0.0017  0.1996  1176.2742  0.147646 -364.826042 -364.817231 -364.816287 -364.859821  33.126 -1860.908060 -1871.378048 -1881.453960 -1739.483186
32647    gdb_32648                   CCn1cccc1C#N       2.06313    1.777850    1.030860   4.4046   83.14 -0.2278 -0.0201  0.2077  1149.1146  0.137710 -380.932255 -380.923869 -380.922925 -380.965910  30.702 -1778.953502 -1788.801001 -1798.283917 -1663.828191
32648    gdb_32649                   CCn1ccnc1C#C       1.98259    1.853800    1.032170   3.9957   84.84 -0.2152 -0.0130  0.2023  1153.3406  0.136313 -380.882194 -380.873591 -380.872647 -380.916036  31.729 -1747.539774 -1757.251103 -1766.734019 -1632.531807
32649    gdb_32650                   CCn1ccnc1C#N       1.96947    1.879930    1.036420   5.7833   78.52 -0.2452 -0.0366  0.2086  1129.3710  0.126197 -396.985752 -396.977557 -396.976612 -397.019344  29.488 -1663.919180 -1672.997352 -1681.886645 -1555.131709
32650    gdb_32651                   CCn1cncc1C#C       2.08237    1.760630    1.026640   3.6089   84.38 -0.2158 -0.0097  0.2061  1154.0141  0.136532 -380.884769 -380.876187 -380.875242 -380.918330  31.698 -1749.155610 -1758.880117 -1768.362405 -1633.971313
32651    gdb_32652                   CCn1cncc1C#N       2.10284    1.768490    1.033590   3.9521   78.01 -0.2480 -0.0327  0.2153  1127.0478  0.126451 -396.989224 -396.981035 -396.980091 -397.022689  29.381 -1666.097891 -1675.179829 -1684.069749 -1557.230727
32652    gdb_32653                   CCn1cccc1C=O       2.03961    1.627600    0.973030   4.7317   84.12 -0.2235 -0.0411  0.1824  1214.8809  0.148454 -402.003641 -401.995125 -401.994181 -402.037126  31.380 -1835.677178 -1846.331653 -1856.407565 -1713.811793
32653    gdb_32654                   CCn1ccnc1C=O       2.10046    1.625910    0.985060   6.4507   79.63 -0.2398 -0.0555  0.1842  1188.8902  0.136756 -418.055243 -418.046845 -418.045901 -418.088792  30.279 -1719.453726 -1729.293067 -1738.775983 -1604.005875
32654    gdb_32655                   CCn1cncc1C=O       2.04532    1.636890    0.975250   5.2029   78.48 -0.2427 -0.0534  0.1892  1194.3077  0.137027 -418.060621 -418.052214 -418.051270 -418.094191  30.161 -1722.828470 -1732.662163 -1742.145079 -1607.393796
32655    gdb_32656                    CCc1cccn1CC       1.81353    1.718390    0.993480   2.0205   90.06 -0.1908  0.0469  0.2377  1286.1535  0.194917 -367.259252 -367.249673 -367.248729 -367.293945  35.747 -2132.065994 -2145.608266 -2158.056162 -1984.472740
32656    gdb_32657                    CCn1cccc1CO       2.09483    1.469510    0.931110   3.3049   82.73 -0.1906  0.0475  0.2381  1290.9151  0.170993 -403.176615 -403.167028 -403.166084 -403.212646  34.566 -1943.877300 -1955.636819 -1966.898723 -1810.238591
32657    gdb_32658                    CCn1cccc1NC       1.99112    1.626810    0.973310   2.2093   86.88 -0.1693  0.0599  0.2292  1279.1456  0.183634 -383.298827 -383.289361 -383.288416 -383.333354  35.302 -2008.295491 -2021.019491 -2032.873764 -1866.975444
32658    gdb_32659                    CCn1cccc1OC       2.01987    1.666040    0.987310   1.4296   82.78 -0.1775  0.0610  0.2384  1249.0796  0.171057 -403.176436 -403.167035 -403.166091 -403.211336  34.320 -1943.764976 -1955.641211 -1966.903115 -1809.416554
32659    gdb_32660                    CCc1nccn1CC       1.79653    1.774550    1.009180   3.7312   85.24 -0.2099  0.0357  0.2455  1257.2972  0.183754 -383.322140 -383.312761 -383.311817 -383.356844  34.401 -2022.924609 -2035.703202 -2047.558102 -1881.715631
32660    gdb_32661                    CCn1ccnc1CO       2.02411    1.711880    1.046860   2.6999   78.08 -0.2200  0.0196  0.2396  1176.1536  0.160802 -419.245637 -419.236700 -419.235756 -419.279920  32.755 -1838.585055 -1849.863274 -1860.532182 -1710.226834
32661    gdb_32662                    CCn1ccnc1OC       2.16355    1.608390    0.998250   2.5080   78.15 -0.1963  0.0512  0.2475  1225.3417  0.160023 -419.244889 -419.235668 -419.234724 -419.279738  32.897 -1838.115678 -1849.215685 -1859.884593 -1710.112627
32662    gdb_32663                    CCc1cncn1CC       1.83017    1.716840    0.997280   4.0698   85.13 -0.2094  0.0342  0.2436  1264.0569  0.183816 -383.319596 -383.310208 -383.309264 -383.354222  34.340 -2021.328226 -2034.101171 -2045.956071 -1880.070302
32663    gdb_32664                    CCn1cncc1CO       1.88398    1.702110    1.022540   2.4867   78.07 -0.2221  0.0183  0.2405  1204.7767  0.160831 -419.243926 -419.234955 -419.234011 -419.278047  32.744 -1837.511387 -1848.768271 -1859.437179 -1709.051509
32664    gdb_32665                    CCn1cncc1OC       2.01643    1.691930    0.991750   3.5116   78.19 -0.1965  0.0461  0.2426  1224.9917  0.160076 -419.235453 -419.226321 -419.225377 -419.269909  32.815 -1832.194503 -1843.350358 -1854.019266 -1703.944841
32665    gdb_32666                   CCn1ccccc1=O       2.85744    1.486620    1.059870   3.6791   82.40 -0.2108 -0.0340  0.1768  1145.3274  0.149830 -402.026826 -402.018826 -402.017882 -402.059543  30.600 -1850.225974 -1861.204244 -1871.280156 -1727.878662
32666    gdb_32667                   CCn1cccnc1=O       2.93261    1.516600    1.083740   5.5017   78.09 -0.2323 -0.0533  0.1790  1110.3725  0.138023 -418.077620 -418.069733 -418.068789 -418.110363  29.569 -1733.495495 -1743.655493 -1753.138409 -1617.541872
32667    gdb_32668                   CCn1ccncc1=O       2.93355    1.480830    1.066820   4.0305   78.45 -0.2251 -0.0561  0.1690  1121.4380  0.137915 -418.069033 -418.061126 -418.060182 -418.101804  29.650 -1728.107075 -1738.254523 -1747.737439 -1612.171022
32668    gdb_32669                   CCn1cnccc1=O       2.88814    1.506630    1.073240   2.1826   77.11 -0.2392 -0.0438  0.1954  1116.3389  0.138392 -418.082923 -418.075058 -418.074114 -418.115596  29.439 -1736.823175 -1746.996979 -1756.479895 -1620.825627
32669    gdb_32670                 CCN1C=NC=NC1=N       2.92580    1.526490    1.086550   2.6742   77.79 -0.2316 -0.0541  0.1775  1105.0373  0.139115 -414.235492 -414.227620 -414.226676 -414.268198  29.339 -1671.686486 -1681.855269 -1691.338185 -1555.349455
32670    gdb_32671                   CCn1cncnc1=O       2.96789    1.534150    1.096720   4.3601   72.48 -0.2646 -0.0633  0.2013  1082.6523  0.126604 -434.137031 -434.129260 -434.128316 -434.169754  28.451 -1622.172261 -1631.515870 -1640.405790 -1512.583462
32671    gdb_32672                   CCn1ccoc1=NC       2.14956    1.589630    0.987370   2.9333   80.66 -0.1818  0.0325  0.2143  1238.7344  0.158567 -419.227478 -419.217906 -419.216962 -419.263308  33.652 -1827.190119 -1838.069870 -1848.738778 -1699.802654
32672    gdb_32673                CCC1CC2=CC=CN12       3.33938    1.289390    0.985020   2.2573   86.72 -0.1942  0.0542  0.2484  1237.7978  0.172624 -366.024642 -366.016337 -366.015393 -366.058044  31.688 -1985.188727 -1997.753340 -2009.015244 -1850.156321
32673    gdb_32674                CCC1CC2=CN=CN12       3.35513    1.299350    0.995960   4.3259   82.02 -0.2131  0.0425  0.2556  1208.8722  0.161554 -382.081563 -382.073509 -382.072565 -382.114646  30.272 -1872.302996 -1884.135933 -1894.804841 -1743.447788
32674    gdb_32675                CCC1CC2=NC=CN12       3.46976    1.281860    0.990660   4.0574   81.79 -0.2134  0.0421  0.2555  1214.0035  0.161252 -382.083011 -382.074881 -382.073936 -382.116336  30.464 -1873.211629 -1884.996875 -1895.665156 -1744.508278
32675    gdb_32676                OCC1CC2=CC=CN12       3.24236    1.361470    1.029940   1.0656   79.23 -0.2023  0.0480  0.2503  1150.7502  0.149476 -401.945018 -401.937014 -401.936070 -401.978557  30.204 -1798.890718 -1809.866478 -1819.942390 -1677.059218
32676    gdb_32677                OCC1CC2=CN=CN12       3.36208    1.332430    1.017810   3.0624   74.74 -0.2209  0.0351  0.2560  1139.6838  0.138280 -418.001445 -417.993677 -417.992733 -418.034407  28.877 -1685.694997 -1695.929669 -1705.412585 -1569.878798
32677    gdb_32678                OCC1CC2=NC=CN12       3.51048    1.300280    1.003960   2.3387   74.47 -0.2206  0.0348  0.2554  1150.5207  0.137926 -418.002834 -417.994959 -417.994015 -418.036193  29.101 -1686.566607 -1696.734135 -1706.217051 -1570.999529
32678    gdb_32679                CCC1CN2C=CC=C12       3.42145    1.234510    0.965400   2.0188   87.12 -0.1955  0.0528  0.2482  1262.0584  0.172760 -366.021772 -366.013422 -366.012477 -366.055299  31.607 -1983.387777 -1995.924151 -2007.185428 -1848.433809
32679    gdb_32680                CCC1CN2C=CN=C12       3.39080    1.292300    0.997620   3.5428   82.21 -0.2142  0.0416  0.2559  1214.7072  0.161462 -382.080260 -382.072081 -382.071137 -382.113750  30.355 -1871.485352 -1883.239850 -1893.908758 -1742.885540
32680    gdb_32681                CCC1CN2C=NC=C12       3.46789    1.238020    0.970640   4.0915   82.40 -0.2145  0.0402  0.2547  1235.9729  0.161707 -382.078524 -382.070445 -382.069501 -382.111675  30.189 -1870.395996 -1882.213246 -1892.882154 -1741.583459
32681    gdb_32682                CNC1CN2C=CN=C12       3.48692    1.306940    1.137760   2.6957   78.32 -0.2160  0.0371  0.2530  1120.0828  0.150475 -398.115370 -398.107394 -398.106450 -398.148360  29.676 -1744.913021 -1755.905724 -1765.981636 -1622.376829
32682    gdb_32683                COC1CN2C=CC=C12       3.72659    1.254740    0.992700   1.2129   80.65 -0.2042  0.0414  0.2455  1195.3393  0.148945 -401.935322 -401.927284 -401.926340 -401.968481  29.838 -1792.806391 -1803.760815 -1813.836727 -1670.736437
32683    gdb_32684                COC1CN2C=CN=C12       3.72706    1.297120    1.017480   2.6181   75.77 -0.2216  0.0304  0.2520  1156.7674  0.137564 -417.992602 -417.984706 -417.983762 -418.025770  28.651 -1680.145935 -1690.300286 -1699.783202 -1564.459003
32684    gdb_32685                COC1CN2C=NC=C12       3.77401    1.259060    0.998910   3.2479   75.85 -0.2229  0.0316  0.2545  1169.0138  0.137817 -417.991486 -417.983675 -417.982731 -418.024462  28.463 -1679.445635 -1689.653324 -1699.136240 -1563.638221
32685    gdb_32686                OCC1CN2C=CC=C12       3.41014    1.273760    0.990700   1.9755   79.77 -0.2038  0.0421  0.2459  1185.8443  0.149682 -401.942789 -401.934803 -401.933858 -401.976061  30.065 -1797.492000 -1808.479055 -1818.554340 -1675.492956
32686    gdb_32687                OCC1CN2C=CN=C12       3.25650    1.416210    1.063850   3.9240   74.49 -0.2244  0.0254  0.2498  1106.6658  0.138642 -418.001747 -417.994114 -417.993170 -418.034572  28.526 -1685.884505 -1696.203890 -1705.686806 -1569.982337
32687    gdb_32688                OCC1CN2C=NC=C12       3.46936    1.271210    0.992340   3.3551   75.13 -0.2230  0.0306  0.2536  1163.4072  0.138536 -417.999080 -417.991338 -417.990394 -418.032023  28.705 -1684.210938 -1694.461925 -1703.944841 -1568.382817
32688    gdb_32689                 CCN=C1C=CNC=N1       4.55002    0.961210    0.830950   5.5417   88.32 -0.2000 -0.0166  0.1834  1402.6578  0.149499 -398.165355 -398.156820 -398.155875 -398.200036  31.370 -1776.279059 -1786.920984 -1796.996268 -1654.803984
32689    gdb_32690                 CCN=C1C=COC=C1       4.32783    0.951160    0.829550   2.0552   87.25 -0.2122 -0.0199  0.1922  1403.1071  0.148830 -401.972354 -401.964050 -401.963105 -402.006976  30.847 -1816.044304 -1826.831811 -1836.907096 -1694.892396
32690    gdb_32691                   CCN=c1ccocn1       4.61324    0.962320    0.836570   2.5178   83.04 -0.2281 -0.0280  0.2000  1377.4239  0.137016 -418.033894 -418.025689 -418.024745 -418.067837  29.938 -1706.057036 -1716.017487 -1725.500403 -1590.856424
32691    gdb_32692                 CCN=C1N=CNC=N1       4.60330    0.992730    0.858020   6.2382   83.33 -0.2197 -0.0350  0.1847  1353.4278  0.137562 -414.217426 -414.208978 -414.208034 -414.252226  30.352 -1660.349908 -1670.157247 -1679.640163 -1545.326881
32692    gdb_32693                   CCN=c1ncocn1       4.70672    0.988390    0.859110   3.3074   78.24 -0.2468 -0.0441  0.2027  1334.0441  0.125078 -434.088542 -434.080424 -434.079480 -434.122646  29.004 -1591.744977 -1600.870840 -1609.760760 -1483.022768
32693    gdb_32694              CCN=c1[nH]c(co1)C       6.11800    0.795350    0.713190   3.7004   83.06 -0.1830  0.0364  0.2194  1624.2296  0.158038 -419.238062 -419.228264 -419.227320 -419.274024  34.703 -1833.831674 -1844.569608 -1855.238516 -1706.527041
32694    gdb_32695              CCN=c1[nH]c(co1)N       5.28748    0.871840    0.796720   4.0405   78.70 -0.1790  0.0482  0.2272  1466.2767  0.147963 -435.280782 -435.271555 -435.270610 -435.315499  33.920 -1712.034687 -1722.241749 -1732.317033 -1590.326179
32695    gdb_32696              CCN=c1[nH]c(co1)O       5.29356    0.870500    0.796370   3.7866   74.07 -0.1816  0.0436  0.2252  1440.2461  0.134922 -455.156767 -455.147463 -455.146519 -455.191840  33.435 -1646.485097 -1655.755288 -1665.238204 -1531.737546
32696    gdb_32697              CCN=c1[nH]cc(o1)C       3.34440    1.038400    0.847300   3.2878   82.45 -0.1818  0.0360  0.2178  1415.0372  0.158439 -419.239045 -419.229434 -419.228490 -419.274432  34.455 -1834.448515 -1845.303794 -1855.972702 -1706.783064
32697    gdb_32698              CCN=c1[nH]cc(o1)N       3.40316    1.048400    0.852860   3.7591   78.68 -0.1722  0.0513  0.2235  1376.1291  0.147639 -435.282427 -435.273070 -435.272126 -435.317368  34.167 -1713.066940 -1723.192425 -1733.268337 -1591.498993
32698    gdb_32699              CCN=c1[nH]cc(o1)O       3.56041    1.010510    0.834610   1.9695   74.33 -0.1807  0.0510  0.2318  1377.9248  0.134853 -455.159824 -455.150518 -455.149574 -455.194962  33.299 -1648.403392 -1657.672328 -1667.155244 -1533.696629
32699    gdb_32700                 CCN=c1occ(o1)C       5.74897    0.826470    0.742560   3.4150   78.74 -0.2088  0.0239  0.2327  1564.9228  0.146183 -439.110869 -439.101674 -439.100730 -439.145956  32.790 -1766.287860 -1776.515630 -1786.591542 -1645.171721
32700    gdb_32701                 CCN=c1occ(o1)N       6.07529    0.819660    0.734050   2.6710   74.56 -0.2113  0.0211  0.2324  1540.3529  0.135050 -455.155461 -455.146327 -455.145383 -455.190579  32.499 -1645.665570 -1655.042437 -1664.525353 -1530.946257
32701    gdb_32702                 CCN=c1occ(o1)O       5.99389    0.826960    0.737590   1.8978   70.18 -0.2053  0.0448  0.2501  1504.6219  0.122222 -475.031919 -475.022739 -475.021795 -475.068149  31.866 -1580.412792 -1588.872241 -1597.762161 -1473.128833
32702    gdb_32703                 CCN=c1n(cco1)C       2.95720    1.212160    0.929320   2.9767   81.57 -0.1823  0.0299  0.2122  1307.7417  0.158631 -419.226712 -419.217096 -419.216151 -419.263153  33.589 -1826.709447 -1837.561588 -1848.229868 -1699.705390
32703    gdb_32704                CCN=c1ccnc[nH]1       4.09630    1.050700    0.897740   2.4312   85.56 -0.2096 -0.0355  0.1740  1315.0117  0.150014 -398.169281 -398.161076 -398.160132 -398.202527  30.745 -1778.742659 -1789.591662 -1799.667574 -1656.367109
32704    gdb_32705                 CCN=C1NC=NC=N1       4.67751    0.982640    0.856230   2.3820   81.64 -0.2248 -0.0569  0.1678  1353.4564  0.138502 -414.229572 -414.221382 -414.220438 -414.263503  29.644 -1667.971633 -1677.940868 -1687.423784 -1552.403300
32705    gdb_32706                   CCN=c1cccco1       3.98238    1.085880    0.917850   2.6446   86.89 -0.2059 -0.0432  0.1627  1302.3952  0.148447 -401.981193 -401.972854 -401.971910 -402.014878  31.070 -1821.590856 -1832.356400 -1842.432312 -1699.850972
32706    gdb_32707                 CCN=C1OC=CC=N1       4.07583    1.110370    0.938580   4.1324   82.37 -0.2260 -0.0638  0.1622  1264.8010  0.136355 -418.029283 -418.020985 -418.020041 -418.063403  30.211 -1703.163592 -1713.065685 -1722.548601 -1588.074049
32707    gdb_32708                 CCN=C1OC=CN=C1       4.18368    1.062080    0.910610   2.2630   82.64 -0.2243 -0.0643  0.1600  1293.3616  0.136579 -418.024330 -418.016037 -418.015093 -418.058702  30.084 -1700.055540 -1709.960770 -1719.443686 -1585.124130
32708    gdb_32709                 CCN=C1OC=NC=C1       4.25227    1.042660    0.898330   0.6807   81.98 -0.2291 -0.0536  0.1755  1306.5736  0.136937 -418.039418 -418.031150 -418.030206 -418.073984  29.957 -1709.523396 -1719.444313 -1728.927230 -1594.713722
32709    gdb_32710                 CCN=C1OC=NC=N1       5.20006    0.968080    0.824460   2.6849   77.33 -0.2518 -0.0749  0.1769  1365.0707  0.124549 -434.091526 -434.083278 -434.082334 -434.125779  29.275 -1593.617464 -1602.661751 -1611.551671 -1484.988753
32710    gdb_32711                   CNC=Nc1cnco1       6.39557    0.817210    0.727930   5.2937   83.66 -0.1932 -0.0129  0.1803  1499.4096  0.125139 -434.103811 -434.095040 -434.094096 -434.138714  30.103 -1601.326412 -1610.042512 -1618.932432 -1493.105582
32711    gdb_32712                   CNC=Nc1ncco1       6.23595    0.836810    0.741210   3.1740   82.23 -0.1961 -0.0111  0.1850  1483.3426  0.125394 -434.107541 -434.098824 -434.097880 -434.142714  29.902 -1603.667020 -1612.417006 -1621.306926 -1495.615618
32712    gdb_32713                COC=Nc1ccc[nH]1       6.85112    0.731360    0.663610   1.7434   88.54 -0.1814 -0.0070  0.1744  1651.4970  0.136173 -418.038677 -418.029713 -418.028769 -418.074805  31.362 -1709.058412 -1718.542583 -1728.025499 -1595.228907
32713    gdb_32714                   COC=Nc1ccco1       6.63532    0.774360    0.696520   2.7099   84.77 -0.1965 -0.0209  0.1755  1570.7273  0.123857 -437.909319 -437.900784 -437.899840 -437.943802  29.896 -1640.156041 -1649.020861 -1657.910781 -1532.031848
32714    gdb_32715                COC=Nc1cnc[nH]1       6.94070    0.734320    0.671840   3.3784   81.75 -0.1989 -0.0158  0.1831  1614.5217  0.125147 -434.096590 -434.087965 -434.087021 -434.131338  29.854 -1596.795169 -1605.602886 -1614.492806 -1488.477076
32715    gdb_32716                   COC=Nc1cnco1       6.96347    0.768390    0.695100   4.5760   79.60 -0.2150 -0.0330  0.1820  1548.7091  0.112607 -453.968923 -453.960569 -453.959625 -454.003388  28.575 -1528.953916 -1537.043135 -1545.340059 -1427.195802
32716    gdb_32717                COC=Nc1[nH]ccn1       6.86479    0.766720    0.692740   1.0172   82.37 -0.1980 -0.0147  0.1833  1575.5500  0.125329 -434.104462 -434.095876 -434.094932 -434.139223  29.817 -1601.734920 -1610.567109 -1619.457029 -1493.424984
32717    gdb_32718                   COC=Nc1ncco1       7.06074    0.773930    0.700610   2.4966   78.13 -0.2164 -0.0327  0.1837  1545.5982  0.112622 -453.971435 -453.962966 -453.962022 -454.007048  28.516 -1530.530219 -1538.547274 -1546.844198 -1429.492485
32718    gdb_32719                COC=Nc1cc[nH]c1       6.36552    0.732820    0.675770   3.8694   83.06 -0.1901  0.0106  0.2007  1636.1124  0.136264 -418.031246 -418.022418 -418.021474 -418.065782  31.493 -1704.395393 -1713.964905 -1723.447821 -1589.566893
32719    gdb_32720                COC=Nc1c[nH]cn1       6.77262    0.760310    0.686560   2.2172   81.04 -0.1974  0.0051  0.2025  1582.5421  0.125210 -434.099544 -434.090968 -434.090024 -434.134069  29.959 -1598.648831 -1607.487295 -1616.377215 -1490.190803
32720    gdb_32721                   COC=Nc1ccoc1       6.45906    0.730990    0.677610   3.0077   77.89 -0.2086 -0.0032  0.2054  1614.2723  0.123904 -437.898765 -437.890240 -437.889296 -437.933169  29.910 -1633.533311 -1642.404406 -1651.294326 -1525.359545
32721    gdb_32722                   COC=Nc1cocn1       6.93261    0.757160    0.685600   2.0733   76.27 -0.2169 -0.0113  0.2056  1562.7589  0.112745 -453.967830 -453.959494 -453.958550 -454.002289  28.566 -1528.268049 -1536.368563 -1544.665487 -1426.506170
32722    gdb_32723                 Cc1cc[nH]c1CCO       2.93109    1.003370    0.796490   1.8735   82.96 -0.1923  0.0491  0.2415  1454.3302  0.170983 -403.187261 -403.177453 -403.176509 -403.223044  35.284 -1950.557761 -1962.178600 -1973.440504 -1816.763429
32723    gdb_32724               Cc1c([nH]cn1)CCO       3.05420    0.989200    0.793650   3.3552   78.73 -0.2088  0.0357  0.2445  1438.6051  0.159751 -419.249535 -419.239998 -419.239054 -419.284998  33.877 -1841.031085 -1851.932799 -1862.601707 -1713.413325
32724    gdb_32725                    Cc1ccoc1CCO       2.96013    1.010840    0.796230   1.3348   79.06 -0.2098  0.0247  0.2345  1440.3095  0.158649 -423.058096 -423.048650 -423.047706 -423.093324  33.798 -1881.776499 -1892.735944 -1903.404852 -1754.371464
32725    gdb_32726                  Cc1c(ocn1)CCO       3.10278    0.996980    0.796190   1.8351   74.86 -0.2288  0.0090  0.2379  1420.9184  0.147340 -439.121848 -439.112595 -439.111651 -439.156934  32.519 -1773.177282 -1783.368655 -1793.444567 -1652.060515
32726    gdb_32727               CCCc1c(cc[nH]1)C       2.88774    0.998230    0.790310   1.6996   90.66 -0.1890  0.0514  0.2404  1530.5255  0.194340 -367.266637 -367.256592 -367.255647 -367.302687  36.597 -2136.700148 -2149.950000 -2162.397269 -1989.958423
32727    gdb_32728                  CCCc1c(cco1)C       2.91974    1.010120    0.795140   0.6448   86.70 -0.2062  0.0277  0.2339  1509.2532  0.182092 -387.137841 -387.128191 -387.127247 -387.173214  35.059 -2068.150437 -2080.759603 -2092.614503 -1927.721453
32728    gdb_32729               CCCc1c(nc[nH]1)C       3.01871    0.984780    0.787740   3.5001   86.35 -0.2054  0.0382  0.2436  1514.1519  0.183229 -383.329102 -383.319374 -383.318430 -383.364650  35.141 -2027.293326 -2039.852919 -2051.707819 -1886.613966
32729    gdb_32730                  CCCc1c(nco1)C       3.06019    0.996520    0.795300   1.8814   82.42 -0.2251  0.0121  0.2372  1490.0245  0.170788 -403.201840 -403.192371 -403.191427 -403.237137  33.780 -1959.706214 -1971.539779 -1982.801683 -1825.606914
32730    gdb_32731               CCCc1c(cc[nH]1)N       2.99204    0.994970    0.791350   1.4645   87.14 -0.1719  0.0500  0.2218  1504.4362  0.183293 -383.310097 -383.300028 -383.299083 -383.346313  36.518 -2015.367518 -2027.713130 -2039.567402 -1875.107334
32731    gdb_32732                  CCCc1c(cco1)N       3.00007    1.008260    0.799380   1.4473   83.45 -0.1857  0.0307  0.2163  1479.5785  0.171198 -403.181438 -403.171950 -403.171006 -403.216537  34.859 -1946.903776 -1958.725418 -1969.987322 -1812.680228
32732    gdb_32733               CCCc1c(nc[nH]1)N       3.11502    0.982290    0.789420   3.0290   83.03 -0.1793  0.0384  0.2177  1488.4132  0.172326 -399.376328 -399.366653 -399.365709 -399.412365  34.956 -1908.323895 -1920.027565 -1931.289469 -1774.328761
32733    gdb_32734                  CCCc1c(nco1)N       3.16884    0.988890    0.794730   1.8898   79.27 -0.1960  0.0128  0.2088  1466.4901  0.160000 -419.248376 -419.239066 -419.238121 -419.283397  33.565 -1840.303802 -1851.347960 -1862.016241 -1712.408683
32734    gdb_32735               CCCc1c(cc[nH]1)O       3.02720    0.994710    0.791860   1.4043   83.36 -0.1781  0.0493  0.2274  1486.2649  0.170821 -403.189030 -403.179257 -403.178313 -403.224460  35.665 -1951.667824 -1963.310626 -1974.572530 -1817.651982
32735    gdb_32736                  CCCc1c(cco1)O       3.05232    1.006030    0.797620   1.5409   79.61 -0.1956  0.0245  0.2200  1463.0123  0.158461 -423.058744 -423.049293 -423.048348 -423.093934  34.055 -1882.183125 -1893.139432 -1903.807713 -1754.754245
32736    gdb_32737               CCCc1c(nc[nH]1)O       3.18010    0.980100    0.790640   2.7428   79.17 -0.1907  0.0329  0.2236  1468.5678  0.160231 -419.257973 -419.248778 -419.247834 -419.292704  33.715 -1846.326006 -1857.442328 -1868.111236 -1718.248909
32737    gdb_32738                  CCCc1c(nco1)O       3.22330    0.989330    0.796890   0.5584   75.48 -0.2102  0.0058  0.2160  1445.4034  0.147720 -439.128369 -439.119407 -439.118463 -439.162988  32.330 -1777.269268 -1787.643247 -1797.719159 -1655.859454
32738    gdb_32739               CCNc1c(cc[nH]1)C       2.50526    1.277190    0.980520   1.4138   86.58 -0.1772  0.0556  0.2329  1299.6906  0.183267 -383.306255 -383.296511 -383.295567 -383.341354  36.050 -2012.956628 -2025.506181 -2037.361081 -1871.995516
32739    gdb_32740                  CCNc1c(cco1)C       3.03742    1.056850    0.810150   1.4431   84.77 -0.1763  0.0399  0.2162  1458.7175  0.170623 -403.179024 -403.169390 -403.168446 -403.214472  34.777 -1945.388969 -1957.118995 -1968.380899 -1811.384422
32740    gdb_32741                  CCNc1c(nco1)C       3.18453    1.041190    0.812200   2.7580   80.60 -0.1932  0.0225  0.2157  1438.4043  0.159382 -419.242218 -419.232818 -419.231874 -419.277450  33.436 -1836.439601 -1847.427284 -1858.096192 -1708.676887
32741    gdb_32742                  CCNc1c(cco1)N       3.07520    1.064010    0.827230   1.1551   80.32 -0.1860  0.0301  0.2161  1415.3775  0.160107 -419.224377 -419.215168 -419.214224 -419.258974  34.108 -1825.244213 -1836.351750 -1847.020658 -1697.083030
32742    gdb_32743                  CCNc1c(nco1)N       3.25804    1.047350    0.816270   1.6991   76.97 -0.1900  0.0227  0.2127  1407.8687  0.148875 -435.288932 -435.279800 -435.278856 -435.323582  32.835 -1717.148886 -1727.415560 -1737.491472 -1595.398334
32743    gdb_32744               CCNc1c(cc[nH]1)O       3.13480    1.059190    0.835380   0.6426   79.66 -0.1787  0.0531  0.2318  1404.0336  0.159647 -419.228478 -419.218902 -419.217958 -419.263660  34.977 -1827.817628 -1838.694869 -1849.363777 -1700.023537
32744    gdb_32745                  CCNc1c(cco1)O       3.14014    1.058390    0.819260   0.8590   77.28 -0.1758  0.0339  0.2097  1405.2934  0.147137 -439.098236 -439.088924 -439.087980 -439.133276  33.592 -1758.360539 -1768.514890 -1778.590802 -1637.214907
32745    gdb_32746               CCNc1c(nc[nH]1)O       2.79262    1.290930    0.976850   1.9689   74.78 -0.1900  0.0350  0.2250  1227.2554  0.149102 -435.296625 -435.287710 -435.286766 -435.330825  33.067 -1721.976312 -1732.379157 -1742.455069 -1599.943382
32746    gdb_32747                  CCNc1c(nco1)O       3.30018    1.038910    0.825250   1.0333   72.93 -0.1919  0.0114  0.2033  1384.1091  0.136182 -455.166874 -455.157921 -455.156976 -455.201676  32.049 -1652.827331 -1662.317777 -1671.800065 -1537.909725
32747    gdb_32748               CCOc1c(cc[nH]1)C       3.00776    1.105180    0.853840   1.9900   83.31 -0.1882  0.0557  0.2439  1401.8602  0.170236 -403.183793 -403.174020 -403.173076 -403.219438  35.188 -1948.381560 -1960.024361 -1971.286266 -1814.500632
32748    gdb_32749                  CCOc1c(cco1)C       3.02892    1.115250    0.846410   1.0819   79.99 -0.1968  0.0327  0.2295  1394.7960  0.158005 -423.056762 -423.047320 -423.046376 -423.092207  33.645 -1880.939402 -1891.901357 -1902.570265 -1753.670537
32749    gdb_32750               CCOc1c(nc[nH]1)C       2.62288    1.324860    1.009730   3.7090   78.40 -0.2041  0.0389  0.2430  1233.5285  0.159236 -419.243449 -419.234129 -419.233185 -419.278227  33.653 -1837.212065 -1848.249948 -1858.918856 -1709.164461
32750    gdb_32751                  CCOc1c(nco1)C       3.16227    1.098990    0.848980   2.5371   75.88 -0.2160  0.0148  0.2308  1374.6486  0.146704 -439.118793 -439.109562 -439.108618 -439.154110  32.340 -1771.260242 -1781.465421 -1791.541333 -1650.288429
32751    gdb_32752               CCOc1c(cc[nH]1)N       2.69152    1.328620    0.995870   1.2891   79.11 -0.1691  0.0549  0.2240  1232.1327  0.159614 -419.226008 -419.216544 -419.215600 -419.260704  34.969 -1826.267681 -1837.215203 -1847.884111 -1698.168621
32752    gdb_32753                  CCOc1c(cco1)N       3.10397    1.115400    0.857270   0.6236   76.37 -0.1822  0.0329  0.2151  1360.1333  0.147361 -439.099217 -439.090042 -439.089098 -439.133914  33.307 -1758.976125 -1769.216445 -1779.292357 -1637.615257
32753    gdb_32754               CCOc1c(nc[nH]1)N       2.69762    1.330320    1.013320   3.8213   75.17 -0.1768  0.0395  0.2163  1205.4349  0.148363 -435.288910 -435.279740 -435.278795 -435.323342  33.546 -1717.135080 -1727.377910 -1737.453194 -1595.247732
32754    gdb_32755                  CCOc1c(nco1)N       3.26119    1.093180    0.852930   2.9610   72.61 -0.1903  0.0153  0.2056  1347.2806  0.135963 -455.163302 -455.154302 -455.153358 -455.197915  32.125 -1650.585868 -1660.046822 -1669.529738 -1535.549664
32755    gdb_32756               CCOc1c(cc[nH]1)O       3.13915    1.101280    0.857780   3.0408   75.72 -0.1799  0.0509  0.2307  1356.5381  0.146940 -439.103833 -439.094505 -439.093561 -439.138643  34.045 -1761.872707 -1772.017018 -1782.092930 -1640.582747
32756    gdb_32757                  CCOc1c(cco1)O       3.15776    1.109220    0.854760   1.7775   72.32 -0.1922  0.0276  0.2198  1343.5510  0.134856 -458.975795 -458.966894 -458.965950 -459.010228  32.292 -1693.798648 -1703.322352 -1712.805268 -1579.009682
32757    gdb_32758               CCOc1c(nc[nH]1)O       2.95440    1.312800    0.967710   2.5617   71.56 -0.1906  0.0339  0.2245  1205.6134  0.136231 -455.169753 -455.160938 -455.159993 -455.204323  32.208 -1654.633929 -1664.210971 -1673.693260 -1539.570741
32758    gdb_32759                  CCOc1c(nco1)O       3.29925    1.092870    0.859100   1.5512   68.75 -0.2068  0.0067  0.2135  1325.4508  0.123451 -475.041372 -475.032603 -475.031659 -475.076221  30.960 -1586.344635 -1595.061990 -1603.951910 -1478.194086
32759    gdb_32760        C[NH2+]CC1=C([O-])C=CO1       3.32714    0.702610    0.597620   4.2123   79.13 -0.2402 -0.0694  0.1708  1857.5378  0.144376 -439.090673 -439.079957 -439.079012 -439.129608  35.598 -1753.614689 -1762.888017 -1772.963301 -1634.913204
32760    gdb_32761                 Cc1cc[nH]c1COC       3.05628    1.051860    0.804930   1.8039   84.53 -0.1924  0.0452  0.2377  1454.6159  0.170798 -403.179344 -403.169696 -403.168752 -403.214594  34.566 -1945.589772 -1957.311013 -1968.572917 -1811.460978
32761    gdb_32762                    Cc1ccoc1COC       2.96254    1.078820    0.841390   1.1884   80.69 -0.2168  0.0159  0.2327  1406.8482  0.158213 -423.047137 -423.037732 -423.036788 -423.082439  33.205 -1874.899628 -1885.884801 -1896.553709 -1747.541029
32762    gdb_32763               Cc1c([nH]cn1)COC       3.21035    1.037960    0.808310   3.6584   80.13 -0.2097  0.0330  0.2427  1431.8308  0.159540 -419.241488 -419.232067 -419.231122 -419.276632  33.195 -1835.981520 -1846.956025 -1857.624305 -1708.163584
32763    gdb_32764                  Cc1c(ocn1)COC       3.17792    1.091980    0.854760   2.4371   75.81 -0.2314  0.0049  0.2363  1358.1377  0.146917 -439.109711 -439.100461 -439.099517 -439.145383  31.965 -1765.561205 -1775.754461 -1785.830373 -1644.812158
32764    gdb_32765               COCc1c(cc[nH]1)N       3.12651    1.048590    0.809350   1.5704   81.51 -0.1735  0.0453  0.2188  1425.0669  0.159780 -419.223019 -419.213467 -419.212523 -419.258129  34.512 -1824.392056 -1835.284357 -1845.953265 -1696.552785
32765    gdb_32766                  COCc1c(cco1)N       3.31099    1.109130    0.859820   1.0563   76.89 -0.1862  0.0256  0.2117  1339.3849  0.147791 -439.093281 -439.084232 -439.083288 -439.127698  32.818 -1755.251232 -1765.570618 -1775.646530 -1633.714661
32766    gdb_32767               COCc1c(nc[nH]1)N       3.26851    1.033070    0.814800   2.8915   77.26 -0.1854  0.0296  0.2150  1403.0135  0.148635 -435.289113 -435.279803 -435.278859 -435.324566  33.023 -1717.262465 -1727.417443 -1737.493355 -1596.015803
32767    gdb_32768                  COCc1c(nco1)N       3.40211    1.111880    0.865620   2.3088   72.64 -0.1963  0.0104  0.2067  1312.9299  0.136454 -455.159507 -455.150620 -455.149676 -455.194087  31.539 -1648.204472 -1657.736333 -1667.219249 -1533.147559
32768    gdb_32769               COCc1c(cc[nH]1)O       3.16013    1.051330    0.812340   0.7987   77.21 -0.1838  0.0425  0.2263  1402.6475  0.147258 -439.101660 -439.092276 -439.091332 -439.136620  33.614 -1760.509130 -1770.618300 -1780.694212 -1639.313297
32769    gdb_32770               COCc1c(nc[nH]1)O       3.34932    1.034050    0.814890   2.5438   72.97 -0.1969  0.0272  0.2240  1381.5429  0.136555 -455.170399 -455.161512 -455.160568 -455.204978  31.730 -1655.039300 -1664.571161 -1674.054077 -1539.981760
32770    gdb_32771                  COCc1c(nco1)O       3.27628    1.054360    0.841360   0.9670   69.42 -0.2217 -0.0030  0.2187  1346.4856  0.123904 -475.037680 -475.029025 -475.028081 -475.071986  30.419 -1584.027871 -1592.816762 -1601.706682 -1475.536585
32771    gdb_32772               c1c[nH]c(c1N)CCO       3.03431    1.006160    0.803540   0.9222   79.52 -0.1711  0.0524  0.2235  1420.8037  0.160118 -419.231159 -419.221527 -419.220582 -419.266277  35.204 -1829.499979 -1840.342080 -1851.010360 -1701.665729
32772    gdb_32773             c1[nH]c(c(n1)N)CCO       3.14886    0.996480    0.805400   2.3042   75.31 -0.1811  0.0376  0.2187  1400.0069  0.149021 -435.297026 -435.287680 -435.286736 -435.332180  33.652 -1722.227943 -1732.360331 -1742.436243 -1600.793657
32773    gdb_32774                  c1coc(c1N)CCO       2.99936    1.252660    0.922360   1.4463   75.76 -0.1796  0.0348  0.2144  1243.4023  0.148494 -439.104430 -439.095596 -439.094651 -439.138671  33.067 -1762.247330 -1772.701630 -1782.776914 -1640.600318
32774    gdb_32775                c1nc(c(o1)CCO)N       3.20390    0.992530    0.798860   0.8832   71.74 -0.1985  0.0110  0.2095  1393.7517  0.136578 -455.168789 -455.159719 -455.158774 -455.203620  32.288 -1654.029010 -1663.446038 -1672.928326 -1539.129602
32775    gdb_32776               c1c[nH]c(c1O)CCO       3.05884    0.996450    0.796040   1.6115   75.61 -0.1832  0.0448  0.2280  1412.8653  0.147642 -439.110389 -439.100924 -439.099980 -439.145625  34.274 -1765.986656 -1776.044998 -1786.120910 -1644.964015
32776    gdb_32777                  c1coc(c1O)CCO       3.06852    1.295570    0.946930   2.9802   71.67 -0.1890  0.0306  0.2195  1199.3732  0.136627 -458.987032 -458.978789 -458.977845 -459.020323  31.240 -1700.849967 -1710.786572 -1720.269488 -1585.344385
32777    gdb_32778             c1[nH]c(c(n1)O)CCO       3.20370    0.981050    0.793670   1.3760   71.51 -0.1958  0.0283  0.2241  1396.3274  0.136948 -455.179047 -455.170115 -455.169171 -455.213702  32.366 -1660.465998 -1669.969621 -1679.452537 -1545.456148
32778    gdb_32779                c1nc(c(o1)CCO)O       3.27074    0.989210    0.798140   1.5185   67.90 -0.2139  0.0028  0.2167  1375.9972  0.124263 -475.048309 -475.039562 -475.038617 -475.082721  31.066 -1590.697664 -1599.428825 -1608.318117 -1482.272894
32779    gdb_32780               Cc1c(cc[nH]1)CCO       2.99628    0.980890    0.786420   2.6020   82.91 -0.1923  0.0474  0.2398  1466.4474  0.170935 -403.187689 -403.177858 -403.176914 -403.223702  35.285 -1950.826335 -1962.432741 -1973.694645 -1817.176330
32780    gdb_32781                  Cc1c(cco1)CCO       3.08314    0.968990    0.781390   1.2330   78.75 -0.2095  0.0238  0.2333  1455.9620  0.158607 -423.058140 -423.048697 -423.047753 -423.093419  33.782 -1881.804110 -1892.765437 -1903.434345 -1754.431078
32781    gdb_32782               Cc1c(nc[nH]1)CCO       3.02284    0.990120    0.790190   3.8134   78.88 -0.2102  0.0325  0.2427  1444.8587  0.160063 -419.251029 -419.241623 -419.240678 -419.286191  33.757 -1841.968583 -1852.952501 -1863.620781 -1714.161943
32782    gdb_32783                  Cc1c(nco1)CCO       3.12195    0.978750    0.787930   1.6034   74.76 -0.2292  0.0064  0.2356  1431.1837  0.147546 -439.122755 -439.113594 -439.112650 -439.157664  32.438 -1773.746432 -1783.995537 -1794.071449 -1652.518596
32783    gdb_32784                 CCCc1cc[nH]c1C       2.95395    0.979160    0.784320   1.8544   90.49 -0.1894  0.0501  0.2395  1537.7728  0.194262 -367.266801 -367.256724 -367.255780 -367.303152  36.592 -2136.803059 -2150.032832 -2162.480728 -1990.250215
32784    gdb_32785               CCCc1c([nH]cn1)C       3.00092    0.992060    0.789370   3.5061   86.54 -0.2063  0.0371  0.2434  1513.7804  0.183279 -383.329587 -383.319897 -383.318952 -383.364985  35.107 -2027.597668 -2040.181106 -2052.035379 -1886.824182
32785    gdb_32786                    CCCc1ccoc1C       3.04114    0.966860    0.778440   0.6892   86.27 -0.2065  0.0268  0.2333  1528.7342  0.182045 -387.137531 -387.127886 -387.126942 -387.172923  35.052 -2067.955910 -2080.568213 -2092.423113 -1927.538848
32786    gdb_32787                  CCCc1c(ocn1)C       3.09734    0.981910    0.788270   1.6943   82.30 -0.2258  0.0113  0.2371  1498.8036  0.170798 -403.201909 -403.192467 -403.191522 -403.237106  33.762 -1959.749513 -1971.600020 -1982.861297 -1825.587461
32787    gdb_32788                 CCCc1cc[nH]c1N       3.02855    0.975200    0.783250   1.0626   86.10 -0.1909  0.0549  0.2458  1515.1976  0.183486 -383.311944 -383.302004 -383.301060 -383.347967  36.165 -2016.526527 -2028.953088 -2040.807988 -1876.145233
32788    gdb_32789                    CCCc1ccoc1N       3.15334    0.970210    0.787840   1.4555   82.80 -0.1799  0.0402  0.2201  1492.5583  0.170963 -403.183483 -403.173911 -403.172967 -403.218871  34.989 -1948.187032 -1959.955963 -1971.217867 -1814.144834
32789    gdb_32790                  CCCc1c(ocn1)N       3.22283    0.975040    0.785830   2.5417   79.09 -0.1976  0.0220  0.2195  1476.0310  0.159694 -419.246526 -419.237155 -419.236211 -419.281674  33.688 -1839.142910 -1850.148791 -1860.817699 -1711.327485
32790    gdb_32791                 CCCc1cc[nH]c1O       3.10607    0.970870    0.783300   0.7610   82.32 -0.1771  0.0554  0.2325  1496.6050  0.170724 -403.189973 -403.180251 -403.179306 -403.225346  35.641 -1952.259565 -1963.934370 -1975.195647 -1818.207955
32791    gdb_32792               CCCc1c([nH]cn1)O       3.15689    0.983760    0.789020   2.5033   78.60 -0.1941  0.0456  0.2396  1469.4410  0.159654 -419.251135 -419.241760 -419.240816 -419.286074  34.079 -1842.035099 -1853.038470 -1863.707378 -1714.088524
32792    gdb_32793                 CCNc1cc[nH]c1C       3.10693    1.012220    0.775650   1.3730   88.34 -0.1639  0.0528  0.2168  1510.7299  0.182970 -383.305445 -383.295538 -383.294594 -383.340705  36.311 -2012.448346 -2024.895614 -2036.750514 -1871.588263
32793    gdb_32794               CCNc1c([nH]cn1)C       3.15863    1.029530    0.794680   3.1524   84.81 -0.1703  0.0406  0.2109  1473.5947  0.171661 -399.371085 -399.361307 -399.360363 -399.406876  34.909 -1905.033865 -1916.672902 -1927.934806 -1770.884364
32794    gdb_32795                    CCNc1ccoc1C       3.16885    1.002660    0.784600   1.4671   84.27 -0.1813  0.0312  0.2125  1487.7379  0.170598 -403.176246 -403.166609 -403.165665 -403.211925  34.663 -1943.645749 -1955.373892 -1966.635796 -1809.786157
32795    gdb_32796                  CCNc1c(ocn1)C       3.26392    1.017130    0.795320   1.8468   80.70 -0.1880  0.0151  0.2031  1457.8371  0.159395 -419.243142 -419.233710 -419.232765 -419.278437  33.416 -1837.019420 -1847.987022 -1858.655303 -1709.296238
32796    gdb_32797               CCNc1c([nH]cn1)N       3.22246    1.069830    0.836230   2.3767   79.32 -0.1797  0.0425  0.2222  1391.9208  0.161368 -415.415512 -415.406148 -415.405204 -415.450503  34.119 -1784.308036 -1795.317682 -1805.986590 -1656.033902
32797    gdb_32798                    CCNc1ccoc1N       3.24507    1.008540    0.790200   0.7804   80.40 -0.1795  0.0303  0.2098  1456.1182  0.160119 -419.224222 -419.214954 -419.214010 -419.258935  34.091 -1825.146950 -1836.217463 -1846.886371 -1697.058557
32798    gdb_32799                  CCNc1c(ocn1)N       3.32225    1.023280    0.802040   2.0144   76.78 -0.1874  0.0148  0.2022  1425.0989  0.148877 -435.290115 -435.281059 -435.280115 -435.324579  32.887 -1717.891229 -1728.205594 -1738.281506 -1596.023961
32799    gdb_32800                 CCNc1cc[nH]c1O       3.22576    1.009840    0.780690   0.8771   79.94 -0.1626  0.0564  0.2190  1461.1023  0.159366 -419.226915 -419.217268 -419.216324 -419.262464  35.190 -1826.836831 -1837.669519 -1848.338427 -1699.273037
32800    gdb_32801               CCNc1c([nH]cn1)O       3.22721    1.050190    0.830740   1.5896   75.28 -0.1937  0.0446  0.2383  1389.4597  0.149004 -435.294538 -435.285582 -435.284637 -435.328899  32.909 -1720.666701 -1731.043817 -1741.119102 -1598.734800
32801    gdb_32802                    CCNc1ccoc1O       3.30471    1.005340    0.793490   0.7362   76.14 -0.1803  0.0309  0.2112  1434.3583  0.147235 -439.098609 -439.089392 -439.088447 -439.133517  33.387 -1758.594600 -1768.808564 -1778.883849 -1637.366136
32802    gdb_32803                 CCOc1cc[nH]c1C       3.11898    1.062390    0.804430   1.1394   84.41 -0.1743  0.0497  0.2241  1452.1208  0.170380 -403.184354 -403.174577 -403.173633 -403.219777  35.239 -1948.733592 -1960.373884 -1971.635788 -1814.713357
32803    gdb_32804               CCOc1c([nH]cn1)C       3.17529    1.086580    0.822000   2.4924   80.51 -0.1850  0.0348  0.2198  1414.6594  0.159311 -419.251600 -419.242113 -419.241169 -419.286812  33.701 -1842.326891 -1853.259980 -1863.928888 -1714.551626
32804    gdb_32805                    CCOc1ccoc1C       3.21432    1.051370    0.804200   1.5384   80.39 -0.1908  0.0254  0.2162  1436.3971  0.157961 -423.053879 -423.044419 -423.043475 -423.089206  33.675 -1879.130294 -1890.080953 -1900.749861 -1751.787382
32805    gdb_32806                  CCOc1c(ocn1)C       3.28251    1.072720    0.820930   0.3995   76.51 -0.2032  0.0084  0.2115  1400.5861  0.146789 -439.121943 -439.112687 -439.111743 -439.157183  32.328 -1773.236895 -1783.426386 -1793.502298 -1652.216764
32806    gdb_32807                 CCOc1cc[nH]c1N       3.19250    1.058790    0.806520   0.1340   79.73 -0.1766  0.0544  0.2310  1425.7277  0.159596 -419.228757 -419.219101 -419.218157 -419.264149  34.779 -1827.992703 -1838.819743 -1849.488651 -1700.330389
32807    gdb_32808               CCOc1c([nH]cn1)N       3.25321    1.081360    0.823460   1.5739   75.77 -0.1876  0.0390  0.2266  1388.8830  0.148532 -435.295377 -435.286027 -435.285083 -435.330422  33.266 -1721.193181 -1731.323059 -1741.398971 -1599.690496
32808    gdb_32809                    CCOc1ccoc1N       3.27134    1.061700    0.834920   0.9413   76.19 -0.1800  0.0354  0.2155  1382.7399  0.147064 -439.097917 -439.088662 -439.087718 -439.132898  33.420 -1758.160364 -1768.350482 -1778.426394 -1636.977708
32809    gdb_32810                  CCOc1c(ocn1)N       3.36444    1.070930    0.824350   1.0252   72.59 -0.2053  0.0079  0.2133  1374.3654  0.135766 -455.164632 -455.155562 -455.154618 -455.199354  32.133 -1651.420455 -1660.837483 -1670.320399 -1536.452649
32810    gdb_32811                 CCOc1cc[nH]c1O       3.23614    1.068840    0.836010   0.9401   75.39 -0.1747  0.0596  0.2343  1379.0248  0.146951 -439.105403 -439.096071 -439.095127 -439.140311  34.045 -1762.857896 -1772.999697 -1783.075609 -1641.629432
32811    gdb_32812               CCOc1c([nH]cn1)O       3.33585    1.078020    0.823170   1.4014   72.10 -0.1750  0.0422  0.2172  1367.9996  0.135625 -455.170267 -455.160991 -455.160047 -455.205969  32.809 -1654.956469 -1664.244229 -1673.727145 -1540.603621
32812    gdb_32813        C[NH2+]CC1=C([O-])OC=C1       3.68520    1.078850    0.857000   3.4151   75.39 -0.1852  0.0408  0.2260  1335.1470  0.148934 -439.104808 -439.096401 -439.095457 -439.138036  31.542 -1762.484528 -1773.206775 -1783.282687 -1640.201849
32813    gdb_32814        C[NH2+]CC1=C([O-])OC=N1       3.52910    0.745160    0.635740   0.4557   74.94 -0.2343 -0.0791  0.1552  1744.2469  0.133570 -455.170530 -455.160309 -455.159365 -455.208081  34.024 -1655.121503 -1663.816268 -1673.299184 -1541.928920
32814    gdb_32815               Cc1c(cc[nH]1)COC       3.18832    1.066410    0.839020   1.3987   84.16 -0.1918  0.0427  0.2345  1407.2410  0.170821 -403.178744 -403.169133 -403.168189 -403.213766  34.618 -1945.213267 -1956.957725 -1968.219629 -1810.941401
32815    gdb_32816               Cc1c(nc[nH]1)COC       3.24162    1.094850    0.847680   2.7350   79.74 -0.2084  0.0333  0.2417  1372.0868  0.159607 -419.240685 -419.231317 -419.230373 -419.275653  33.224 -1835.477630 -1846.485393 -1857.154301 -1707.549253
32816    gdb_32817                  Cc1c(cco1)COC       3.14714    1.017740    0.804240   1.3570   80.19 -0.2122  0.0233  0.2356  1444.5892  0.158123 -423.048590 -423.039163 -423.038219 -423.084053  33.246 -1875.811399 -1886.782766 -1897.451674 -1748.553829
32817    gdb_32818                  Cc1c(nco1)COC       3.35702    1.094920    0.839310   1.3210   75.41 -0.2262  0.0117  0.2380  1356.7659  0.146957 -439.112372 -439.103133 -439.102189 -439.147789  31.990 -1767.231006 -1777.431165 -1787.507077 -1646.321945
32818    gdb_32819                 COCc1cc[nH]c1N       3.40145    1.079990    0.848800   1.4606   80.28 -0.1776  0.0523  0.2299  1366.2441  0.160266 -419.225835 -419.216553 -419.215609 -419.260183  34.130 -1826.159122 -1837.220850 -1847.889758 -1697.841689
32819    gdb_32820                    COCc1ccoc1N       3.52242    1.085510    0.853280   1.6526   76.34 -0.1780  0.0390  0.2169  1340.9742  0.147712 -439.098248 -439.089233 -439.088288 -439.132387  32.907 -1758.368069 -1768.708790 -1778.784075 -1636.657051
32820    gdb_32821                  COCc1c(ocn1)N       3.53088    1.113070    0.862150   2.2063   72.19 -0.1945  0.0227  0.2172  1308.4075  0.136357 -455.160789 -455.151916 -455.150972 -455.195129  31.612 -1649.008938 -1658.549585 -1668.032501 -1533.801423
32821    gdb_32822                 COCc1cc[nH]c1O       2.97875    1.273550    1.028500   1.0882   74.42 -0.1781  0.0586  0.2366  1188.8506  0.148408 -439.107804 -439.099054 -439.098110 -439.141405  32.700 -1764.364545 -1774.871556 -1784.947468 -1642.315927
32822    gdb_32823               c1c[nH]c(c1CCO)N       2.84278    1.259060    0.952970   0.8507   79.03 -0.1747  0.0598  0.2345  1246.4438  0.160944 -419.236766 -419.227637 -419.226693 -419.270658  34.452 -1833.018422 -1844.176160 -1854.845068 -1704.414845
32823    gdb_32824                  c1coc(c1CCO)N       3.04694    1.239820    0.927410   1.9871   75.43 -0.1744  0.0421  0.2165  1240.2993  0.148288 -439.107976 -439.099118 -439.098174 -439.142076  33.202 -1764.472477 -1774.911717 -1784.987629 -1642.736986
32824    gdb_32825                c1nc(c(o1)N)CCO       3.22318    0.979220    0.793720   2.5023   71.55 -0.2014  0.0175  0.2189  1399.1426  0.136446 -455.167888 -455.158823 -455.157879 -455.202709  32.371 -1653.463625 -1662.883790 -1672.366706 -1538.557942
32825    gdb_32826        [NH3+]CCC1=C([O-])OC=C1       3.17055    1.272320    0.942650   4.4805   74.69 -0.1737  0.0497  0.2234  1222.8628  0.149557 -439.115702 -439.107593 -439.106649 -439.148717  31.217 -1769.320611 -1780.229855 -1790.305767 -1646.904273
32826    gdb_32827        [NH3+]CCC1=C([O-])OC=N1       3.17511    1.313940    0.963240   4.2990   70.66 -0.1911  0.0328  0.2240  1183.4578  0.138286 -455.179407 -455.171558 -455.170614 -455.212224  29.782 -1660.691901 -1670.875117 -1680.358033 -1544.528690
32827    gdb_32828               c1c[nH]c(c1CCO)O       3.05884    1.276860    0.948220   2.1985   74.96 -0.1669  0.0569  0.2238  1218.3436  0.148875 -439.120886 -439.112316 -439.111372 -439.154239  32.887 -1772.573618 -1783.193580 -1793.269492 -1650.369378
32828    gdb_32829             c1[nH]c(c(n1)CCO)O       3.14200    1.303120    0.953180   1.6526   70.82 -0.1853  0.0503  0.2355  1187.1109  0.137949 -455.183126 -455.175013 -455.174069 -455.216103  30.988 -1663.025607 -1673.043160 -1682.526077 -1546.962797
32829    gdb_32830               Cc1cc([nH]c1)CCO       5.05030    0.732600    0.679930   1.9905   83.98 -0.1928  0.0490  0.2419  1688.8502  0.171005 -403.188069 -403.178268 -403.177324 -403.223600  35.321 -1951.064788 -1962.690020 -1973.951924 -1817.112324
32830    gdb_32831               Cc1c[nH]c(n1)CCO       4.43695    0.789380    0.710910   2.2120   79.63 -0.2095  0.0355  0.2450  1606.7562  0.159822 -419.253406 -419.243890 -419.242946 -419.289265  33.946 -1843.460172 -1854.375064 -1865.043972 -1716.090905
32831    gdb_32832                  Cc1cc(oc1)CCO       5.54651    0.736710    0.687210   1.3801   79.88 -0.2102  0.0252  0.2354  1659.4868  0.158657 -423.058958 -423.049500 -423.048556 -423.094066  33.817 -1882.317412 -1893.269327 -1903.938235 -1754.837076
32832    gdb_32833                  Cc1coc(n1)CCO       4.29824    0.832060    0.706240   0.9115   74.96 -0.2289  0.0130  0.2419  1571.6826  0.147089 -439.124459 -439.115144 -439.114199 -439.159748  32.711 -1774.815708 -1784.968176 -1795.043460 -1653.826325
32833    gdb_32834               CCCc1cc(c[nH]1)C       5.04714    0.731480    0.678760   1.7010   91.74 -0.1894  0.0518  0.2412  1767.1843  0.194362 -367.267630 -367.257596 -367.256652 -367.303431  36.622 -2137.323264 -2150.580020 -2163.027916 -1990.425290
32834    gdb_32835                  CCCc1cc(co1)C       5.40846    0.739280    0.689300   0.5769   87.60 -0.2066  0.0284  0.2350  1732.0586  0.182114 -387.138835 -387.129183 -387.128239 -387.174072  35.073 -2068.774181 -2081.382092 -2093.236992 -1928.259856
32835    gdb_32836               CCCc1cc(c[nH]1)N       5.06165    0.736400    0.681900   1.6930   88.07 -0.1688  0.0540  0.2229  1722.0153  0.183365 -383.310932 -383.300989 -383.300045 -383.346484  36.677 -2015.891488 -2028.316166 -2040.171066 -1875.214638
32836    gdb_32837                  CCCc1cc(co1)N       5.47780    0.743380    0.691040   1.5270   83.96 -0.1870  0.0323  0.2192  1687.9158  0.171272 -403.182476 -403.173008 -403.172063 -403.217353  34.963 -1947.555130 -1959.389322 -1970.650599 -1813.192276
32837    gdb_32838               CCCc1cc(c[nH]1)O       5.10604    0.734620    0.680610   1.9209   83.53 -0.1794  0.0488  0.2281  1693.5636  0.170826 -403.188897 -403.179163 -403.178219 -403.224351  35.688 -1951.584365 -1963.251640 -1974.513544 -1817.583584
32838    gdb_32839                  CCCc1cc(co1)O       5.52120    0.741880    0.690220   1.9820   79.62 -0.1980  0.0255  0.2235  1659.5691  0.158586 -423.058948 -423.049608 -423.048664 -423.093821  34.036 -1882.311137 -1893.337098 -1904.006006 -1754.683336
32839    gdb_32840               CCCc1[nH]cc(n1)C       4.50021    0.785430    0.713470   3.0876   87.24 -0.2053  0.0406  0.2458  1680.9783  0.183040 -383.332450 -383.322643 -383.321699 -383.368415  35.312 -2029.394226 -2041.904246 -2053.759146 -1888.976538
32840    gdb_32841                  CCCc1nc(co1)C       5.21183    0.773590    0.715770   1.0710   83.06 -0.2261  0.0144  0.2404  1664.3159  0.170722 -403.204396 -403.194922 -403.193977 -403.239718  33.890 -1961.310127 -1973.140555 -1984.401831 -1827.226514
32841    gdb_32842                  CCCc1nc(co1)N       5.23312    0.781140    0.720340   1.1447   79.67 -0.1963  0.0175  0.2138  1617.9596  0.159976 -419.251466 -419.242207 -419.241262 -419.286401  33.751 -1842.242805 -1853.318966 -1863.987247 -1714.293720
32842    gdb_32843               CCCc1[nH]cc(n1)O       4.33866    0.811620    0.715100   2.8074   79.48 -0.1919  0.0363  0.2282  1601.4143  0.160125 -419.260724 -419.251517 -419.250573 -419.295975  33.815 -1848.052283 -1859.161075 -1869.829983 -1720.301491
32843    gdb_32844                  CCCc1nc(co1)O       5.29696    0.779840    0.719640   1.2664   75.40 -0.2124  0.0090  0.2214  1590.2080  0.147675 -439.130793 -439.121857 -439.120913 -439.165523  32.431 -1778.790350 -1789.180644 -1799.256556 -1657.450189
32844    gdb_32845               CCNc1cc(c[nH]1)C       5.21742    0.761750    0.701240   1.3936   88.53 -0.1801  0.0571  0.2373  1697.1961  0.183073 -383.307432 -383.297520 -383.296576 -383.343212  36.062 -2013.695206 -2026.139337 -2037.994237 -1873.161428
32845    gdb_32846                  CCNc1cc(co1)C       6.23228    0.765440    0.698060   1.4302   85.62 -0.1752  0.0457  0.2209  1674.3742  0.170577 -403.180790 -403.171139 -403.170195 -403.216122  34.947 -1946.497150 -1958.216508 -1969.478412 -1812.419812
32846    gdb_32847               CCNc1cc(c[nH]1)N       4.55231    0.812350    0.697400   1.5609   84.91 -0.1552  0.0638  0.2190  1636.1322  0.171998 -399.351197 -399.341402 -399.340458 -399.386024  36.362 -1892.553966 -1904.182336 -1915.444240 -1757.799546
32847    gdb_32848                  CCNc1cc(co1)N       6.33478    0.770180    0.699580   2.1140   81.86 -0.1652  0.0527  0.2179  1630.1908  0.159768 -419.224664 -419.215201 -419.214257 -419.259507  34.880 -1825.424309 -1836.372458 -1847.041366 -1697.417493
32848    gdb_32849               CCNc1cc(c[nH]1)O       4.61234    0.809220    0.695870   2.6664   80.38 -0.1626  0.0598  0.2224  1609.9194  0.159254 -419.229169 -419.219453 -419.218509 -419.264098  35.537 -1828.251237 -1839.040626 -1849.709534 -1700.298386
32849    gdb_32850                  CCNc1cc(co1)O       6.41925    0.768720    0.697850   2.8514   77.40 -0.1717  0.0475  0.2193  1602.1037  0.147045 -439.101364 -439.091992 -439.091048 -439.136201  34.022 -1760.323387 -1770.440087 -1780.515999 -1639.050370
32850    gdb_32851                  CCNc1nc(co1)C       6.16499    0.798130    0.720250   1.7313   80.93 -0.1932  0.0392  0.2324  1613.0570  0.159453 -419.252190 -419.242812 -419.241868 -419.287054  33.674 -1842.697121 -1853.698609 -1864.367517 -1714.703483
32851    gdb_32852                  CCNc1nc(co1)N       6.22333    0.805430    0.724010   1.1491   77.25 -0.1761  0.0459  0.2220  1567.1255  0.148666 -435.299572 -435.290365 -435.289421 -435.334076  33.609 -1723.825581 -1734.045193 -1744.121105 -1601.983414
32852    gdb_32853               CCNc1[nH]cc(n1)O       5.87559    0.794520    0.710950   3.7771   76.54 -0.1705  0.0594  0.2299  1573.9475  0.148613 -435.304938 -435.295713 -435.294769 -435.339379  33.839 -1727.192795 -1737.401111 -1747.477023 -1605.311094
32853    gdb_32854                  CCNc1nc(co1)O       6.28758    0.804670    0.723450   2.6959   72.91 -0.1867  0.0394  0.2261  1538.9544  0.136357 -455.179156 -455.170261 -455.169317 -455.213423  32.342 -1660.534396 -1670.061238 -1679.544154 -1545.281073
32854    gdb_32855               CCOc1cc(c[nH]1)C       3.45887    0.985720    0.820360   1.1750   83.30 -0.1749  0.0678  0.2427  1462.1441  0.170581 -403.185325 -403.175710 -403.174766 -403.220191  35.289 -1949.342903 -1961.084852 -1972.346756 -1814.973146
32855    gdb_32856                  CCOc1cc(co1)C       6.42877    0.795460    0.717370   0.8401   80.87 -0.1882  0.0438  0.2320  1614.3404  0.157847 -423.057601 -423.048084 -423.047140 -423.093551  33.863 -1881.465882 -1892.380774 -1903.049682 -1754.513909
32856    gdb_32857               CCOc1cc(c[nH]1)N       3.50221    0.992650    0.823990   1.4469   79.57 -0.1607  0.0734  0.2341  1422.6290  0.159536 -419.228552 -419.218975 -419.218030 -419.263176  35.380 -1827.864064 -1838.740677 -1849.408958 -1699.719823
32857    gdb_32858                  CCOc1cc(co1)N       6.49551    0.800800    0.720140   1.1107   77.13 -0.1765  0.0510  0.2275  1569.7912  0.147042 -439.101820 -439.092502 -439.091558 -439.136985  33.791 -1760.609531 -1770.760117 -1780.836029 -1639.542338
32858    gdb_32859               CCOc1cc(c[nH]1)O       4.80083    0.832900    0.716140   2.3878   75.95 -0.1686  0.0687  0.2373  1554.6854  0.146610 -439.108257 -439.098645 -439.097701 -439.143152  34.603 -1764.648807 -1774.614905 -1784.690817 -1643.412186
32859    gdb_32860               CCOc1[nH]cc(n1)C       4.42076    0.891030    0.751970   1.9680   79.76 -0.1926  0.0582  0.2509  1541.5252  0.159202 -419.257965 -419.248506 -419.247562 -419.292847  33.971 -1846.320986 -1857.271645 -1867.940553 -1718.338643
32860    gdb_32861                  CCOc1nc(co1)C       6.29698    0.831060    0.744390   2.5014   76.19 -0.2124  0.0322  0.2446  1550.6498  0.146775 -439.125102 -439.115950 -439.115006 -439.159785  32.455 -1775.219196 -1785.473948 -1795.549860 -1653.849543
32861    gdb_32862               CCOc1[nH]cc(n1)N       4.47255    0.899990    0.757030   1.7804   76.12 -0.1695  0.0635  0.2331  1498.0520  0.148304 -435.304540 -435.295170 -435.294226 -435.339155  33.983 -1726.943046 -1737.060374 -1747.136286 -1605.170532
32862    gdb_32863                  CCOc1nc(co1)N       6.35219    0.839010    0.748680   2.1982   72.59 -0.1894  0.0393  0.2288  1505.0439  0.135997 -455.172718 -455.163752 -455.162808 -455.206988  32.385 -1656.494493 -1665.976782 -1675.459698 -1541.243053
32863    gdb_32864               CCOc1[nH]cc(n1)O       4.53148    0.898220    0.756720   2.3016   71.83 -0.1816  0.0582  0.2398  1471.8992  0.136079 -455.185177 -455.176183 -455.175239 -455.219447  32.682 -1664.312628 -1673.777346 -1683.260262 -1549.061187
32864    gdb_32865                  CCOc1nc(co1)O       6.41913    0.838140    0.748300   2.2849   68.30 -0.2031  0.0318  0.2348  1477.2314  0.123746 -475.052141 -475.043515 -475.042571 -475.086135  31.025 -1593.102279 -1601.909368 -1610.799288 -1484.415210
32865    gdb_32866        C[NH2+]CC1=CC([O-])=CO1       3.29728    0.536460    0.473440   5.9278   91.72 -0.1902 -0.1097  0.0805  2292.1387  0.142627 -439.040219 -439.029248 -439.028304 -439.081472  36.232 -1721.954349 -1731.067663 -1741.143575 -1604.707430
32866    gdb_32867                  Cc1coc(n1)CNC       5.72476    0.791210    0.726200   1.6923   79.86 -0.2250  0.0096  0.2346  1613.2229  0.159504 -419.236178 -419.226843 -419.225899 -419.271210  33.045 -1832.649447 -1843.677918 -1854.346826 -1704.761230
32867    gdb_32868                  CNCc1nc(co1)N       3.74683    0.970080    0.899060   2.2226   74.99 -0.2001  0.0100  0.2100  1356.8572  0.148982 -435.284227 -435.275136 -435.274191 -435.319231  32.917 -1714.196456 -1724.488858 -1734.564143 -1592.668043
32868    gdb_32869                  CNCc1nc(co1)O       5.84379    0.797100    0.729570   1.4029   72.18 -0.2166  0.0040  0.2206  1539.5975  0.136468 -455.162504 -455.153716 -455.152772 -455.196903  31.577 -1650.085116 -1659.679101 -1669.162017 -1534.914624
32869    gdb_32870               Cc1cc([nH]c1)COC       6.01829    0.764280    0.697930   1.7544   85.45 -0.1929  0.0447  0.2376  1665.2999  0.170716 -403.180112 -403.170420 -403.169476 -403.215426  34.633 -1946.071699 -1957.765329 -1969.027233 -1811.983066
32870    gdb_32871                  Cc1cc(oc1)COC       5.46348    0.773870    0.719090   1.1661   81.58 -0.2163  0.0157  0.2320  1633.2385  0.158185 -423.047596 -423.038179 -423.037234 -423.082769  33.237 -1875.187655 -1886.165297 -1896.833578 -1747.748107
32871    gdb_32872               COCc1cc(c[nH]1)N       6.11349    0.767770    0.699300   1.4093   81.81 -0.1711  0.0463  0.2174  1621.8310  0.159828 -419.223371 -419.213838 -419.212894 -419.258236  34.599 -1824.612939 -1835.517163 -1846.186071 -1696.619929
32872    gdb_32873                  COCc1cc(co1)N       4.55698    0.835020    0.712740   1.0995   76.74 -0.1876  0.0318  0.2194  1570.8402  0.147174 -439.090850 -439.081523 -439.080579 -439.126085  33.262 -1753.725758 -1763.870696 -1773.946608 -1632.702489
32873    gdb_32874               COCc1cc(c[nH]1)O       6.21136    0.766600    0.697750   2.4765   77.24 -0.1817  0.0419  0.2236  1592.6489  0.147217 -439.101205 -439.091846 -439.090902 -439.135973  33.663 -1760.223613 -1770.348471 -1780.424383 -1638.907298
32874    gdb_32875               Cc1c[nH]c(n1)COC       6.19381    0.797560    0.717610   2.8922   80.25 -0.2056  0.0416  0.2472  1602.5377  0.159261 -419.244779 -419.235232 -419.234288 -419.280422  33.421 -1838.046652 -1848.942091 -1859.610999 -1710.541843
32875    gdb_32876                  Cc1coc(n1)COC       5.50915    0.808170    0.744140   1.0052   76.83 -0.2335  0.0023  0.2358  1568.9666  0.146749 -439.111341 -439.102098 -439.101154 -439.146475  32.091 -1766.584045 -1776.781693 -1786.857605 -1645.497398
32876    gdb_32877               COCc1[nH]cc(n1)N       6.26471    0.802880    0.720500   2.4743   76.82 -0.1779  0.0425  0.2204  1558.2259  0.148509 -435.291893 -435.282556 -435.281612 -435.326997  33.292 -1719.006940 -1729.144975 -1739.220887 -1597.541278
32877    gdb_32878                  COCc1nc(co1)N       5.51627    0.815970    0.748950   0.4665   73.56 -0.2019  0.0043  0.2062  1523.2734  0.136022 -455.158438 -455.149426 -455.148482 -455.193149  31.933 -1647.533665 -1656.987088 -1666.470004 -1532.558956
32878    gdb_32879               COCc1[nH]cc(n1)O       6.35772    0.802860    0.719960   3.1847   72.32 -0.1916  0.0369  0.2285  1528.6383  0.136280 -455.172870 -455.163881 -455.162937 -455.207994  31.964 -1656.589875 -1666.057730 -1675.540646 -1541.874327
32879    gdb_32880                  COCc1nc(co1)O       5.56458    0.815530    0.749230   1.6402   69.30 -0.2191 -0.0044  0.2147  1495.0182  0.123698 -475.037452 -475.028758 -475.027814 -475.071972  30.623 -1583.884799 -1592.649217 -1601.539137 -1475.527800
32880    gdb_32881               c1c(c[nH]c1CCO)N       5.09357    0.736660    0.681940   2.7279   80.29 -0.1716  0.0510  0.2227  1645.0229  0.160008 -419.231375 -419.221669 -419.220725 -419.266613  35.378 -1829.635521 -1840.431186 -1851.100094 -1701.876572
32881    gdb_32882             c1c(nc([nH]1)CCO)N       4.44449    0.799240    0.714700   2.5773   76.30 -0.1820  0.0371  0.2190  1561.5068  0.149108 -435.300612 -435.291333 -435.290389 -435.335623  33.826 -1724.478191 -1734.652622 -1744.728534 -1602.954170
32882    gdb_32883                  c1c(coc1CCO)N       5.58838    0.741580    0.690050   1.2408   76.30 -0.1898  0.0291  0.2189  1614.5660  0.147823 -439.102669 -439.093399 -439.092455 -439.137405  33.707 -1761.142287 -1771.322993 -1781.398905 -1639.805891
32883    gdb_32884                c1c(nc(o1)CCO)N       4.34927    0.840760    0.711340   1.8096   71.56 -0.1987  0.0163  0.2151  1526.6034  0.136333 -455.171376 -455.162268 -455.161324 -455.206426  32.569 -1655.652376 -1665.045558 -1674.528474 -1540.890393
32884    gdb_32885        [NH3+]CCC1=CC([O-])=CO1       4.27027    0.994220    0.858360  11.4378   79.00 -0.1505  0.0037  0.1542  1335.4045  0.146350 -439.011991 -439.003532 -439.002588 -439.045607  32.352 -1704.241025 -1714.930641 -1725.006553 -1582.201820
32885    gdb_32886               c1c(c[nH]c1CCO)O       5.11718    0.735690    0.681220   1.7451   75.86 -0.1826  0.0458  0.2284  1616.3295  0.147477 -439.109336 -439.099853 -439.098909 -439.144425  34.372 -1765.325889 -1775.372936 -1785.448848 -1644.211004
32886    gdb_32887             c1c(nc([nH]1)CCO)O       4.49594    0.798010    0.713890   1.7578   71.96 -0.1961  0.0299  0.2261  1534.4120  0.136900 -455.181455 -455.172549 -455.171605 -455.216154  32.480 -1661.977039 -1671.496978 -1680.979894 -1546.994800
32887    gdb_32888                c1c(nc(o1)CCO)O       5.43724    0.777040    0.717480   1.4954   67.83 -0.2157  0.0050  0.2207  1519.3986  0.124119 -475.050379 -475.041614 -475.040670 -475.085114  31.201 -1591.996608 -1600.716473 -1609.606393 -1483.774523
32888    gdb_32889                  CCCc1ccn(c1)C       4.96360    0.738190    0.682730   1.9543   91.51 -0.1966  0.0478  0.2444  1752.7528  0.194430 -367.257740 -367.247787 -367.246843 -367.293723  35.945 -2131.117200 -2144.424784 -2156.872680 -1984.333433
32889    gdb_32890                  CCCc1cn(cn1)C       5.46192    0.746540    0.695850   3.6026   87.22 -0.2124  0.0357  0.2481  1711.4186  0.183391 -383.320884 -383.311212 -383.310268 -383.356423  34.531 -2022.136457 -2034.731190 -2046.586091 -1881.451450
32890    gdb_32891                  CCNc1ccn(c1)C       5.94304    0.755840    0.682150   1.4983   89.49 -0.1647  0.0520  0.2167  1707.8300  0.182976 -383.296576 -383.286652 -383.285708 -383.332517  35.767 -2006.882969 -2019.319569 -2031.174469 -1866.450219
32891    gdb_32892                  CCNc1cn(cn1)C       4.85041    0.820860    0.713640   2.9152   84.72 -0.1757  0.0414  0.2171  1624.7122  0.172014 -399.365029 -399.355492 -399.354548 -399.400043  34.297 -1901.233671 -1913.023937 -1924.285841 -1766.596595
32892    gdb_32893                  CCOc1ccn(c1)C       6.04022    0.783960    0.703150   1.4235   85.05 -0.1801  0.0474  0.2275  1647.2154  0.170476 -403.174475 -403.164807 -403.163863 -403.210040  34.581 -1942.534431 -1954.243121 -1965.505025 -1808.603302
32893    gdb_32894                  CCOc1cn(cn1)C       6.51931    0.800160    0.722350   2.7292   80.86 -0.1905  0.0338  0.2243  1598.8221  0.159414 -419.242639 -419.233254 -419.232310 -419.277751  33.164 -1836.703783 -1847.700878 -1858.369786 -1708.865767
32894    gdb_32895                  Cn1ccc(c1)CCO       5.03465    0.737560    0.682580   2.7082   83.78 -0.1995  0.0449  0.2443  1675.9396  0.171087 -403.178493 -403.168772 -403.167827 -403.214207  34.651 -1945.055762 -1956.731194 -1967.992471 -1811.218132
32895    gdb_32896                  Cn1cc(nc1)CCO       5.48500    0.743200    0.694250   4.0205   79.48 -0.2162  0.0309  0.2471  1638.6413  0.160078 -419.242248 -419.232816 -419.231871 -419.277684  33.236 -1836.458427 -1847.426029 -1858.094310 -1708.823724
32896    gdb_32897                  Cn1ccc(c1)COC       4.21271    0.852810    0.719040   0.9889   84.44 -0.1965  0.0495  0.2460  1603.1973  0.170521 -403.169177 -403.159412 -403.158468 -403.205447  34.146 -1939.209888 -1950.857710 -1962.119614 -1805.721153
32897    gdb_32898                  Cn1cc(nc1)COC       4.50687    0.853210    0.727240   2.6546   79.90 -0.2127  0.0366  0.2493  1574.3091  0.159398 -419.231911 -419.222411 -419.221467 -419.267558  32.790 -1829.971866 -1840.896798 -1851.565706 -1702.469568
32898    gdb_32899               Cc1ccc([nH]1)CCO       4.27385    0.779400    0.696840   2.2038   84.45 -0.1883  0.0459  0.2342  1645.7066  0.170998 -403.190122 -403.180343 -403.179398 -403.225728  35.201 -1952.353064 -1963.992101 -1975.253377 -1818.447663
32899    gdb_32900                  Cc1ccc(o1)CCO       4.01491    0.831790    0.723100   1.4796   80.41 -0.2047  0.0238  0.2286  1576.1025  0.158514 -423.062992 -423.053537 -423.052593 -423.098150  33.799 -1884.848783 -1895.802580 -1906.471488 -1757.399823
32900    gdb_32901                  Cc1cnc(o1)CCO       6.03409    0.762030    0.685200   1.0199   75.82 -0.2258  0.0119  0.2377  1619.4577  0.147110 -439.126001 -439.116659 -439.115714 -439.161845  32.597 -1775.783327 -1785.918852 -1795.994136 -1655.142211
32901    gdb_32902                  Cc1ncc(o1)CCO       4.32173    0.822740    0.724860   2.1194   75.80 -0.2270  0.0099  0.2369  1553.9209  0.147221 -439.125947 -439.116658 -439.115714 -439.161051  32.559 -1775.749441 -1785.918224 -1795.994136 -1654.643969
32902    gdb_32903               CCCc1ccc([nH]1)C       4.12422    0.787600    0.697890   1.8402   92.17 -0.1849  0.0486  0.2335  1715.5494  0.194411 -367.269634 -367.259640 -367.258696 -367.305411  36.481 -2138.580792 -2151.862648 -2164.310544 -1991.667758
32903    gdb_32904                  CCCc1ccc(o1)C       3.90540    0.837390    0.725290   0.1371   88.09 -0.2012  0.0269  0.2281  1644.8683  0.181949 -387.142860 -387.133202 -387.132258 -387.178158  35.059 -2071.299905 -2083.904051 -2095.758951 -1930.823858
32904    gdb_32905               CCCc1ccc([nH]1)N       4.19533    0.789210    0.699080   1.3664   88.11 -0.1767  0.0549  0.2316  1679.2823  0.183546 -383.313847 -383.303976 -383.303032 -383.349412  36.175 -2017.720677 -2030.190535 -2042.045435 -1877.051984
32905    gdb_32906                  CCCc1ccc(o1)N       4.00378    0.839080    0.727560   1.4558   84.77 -0.1764  0.0413  0.2178  1607.0273  0.171045 -403.188601 -403.179081 -403.178137 -403.223574  34.963 -1951.398623 -1963.200185 -1974.462089 -1817.096009
32906    gdb_32907               CCCc1ccc([nH]1)O       4.24249    0.790630    0.699500   0.8187   83.67 -0.1739  0.0610  0.2349  1649.0217  0.170933 -403.192499 -403.182871 -403.181927 -403.227574  35.500 -1953.844653 -1965.578444 -1976.840348 -1819.606045
32907    gdb_32908                  CCCc1cnc(o1)C       4.19589    0.828350    0.727330   1.8531   83.41 -0.2232  0.0131  0.2363  1622.6834  0.170711 -403.206002 -403.196528 -403.195584 -403.241180  33.803 -1962.317907 -1974.148334 -1985.410238 -1828.143933
32908    gdb_32909                  CCCc1cnc(o1)N       4.33082    0.830400    0.730260   2.0858   79.92 -0.1987  0.0319  0.2306  1583.4861  0.160146 -419.256709 -419.247556 -419.246612 -419.291223  33.542 -1845.532834 -1856.675512 -1867.344420 -1717.319568
32909    gdb_32910               CCCc1cnc([nH]1)O       4.60736    0.785670    0.703520   2.3330   78.96 -0.1956  0.0506  0.2462  1622.3481  0.160305 -419.262058 -419.252928 -419.251984 -419.296609  33.619 -1848.889380 -1860.046490 -1870.715398 -1720.699331
32910    gdb_32911                  CCCc1cnc(o1)O       4.41600    0.828650    0.730660   0.8098   75.30 -0.2152  0.0264  0.2415  1559.4301  0.148021 -439.134429 -439.125643 -439.124698 -439.168704  32.016 -1781.071972 -1791.556393 -1801.631677 -1659.446295
32911    gdb_32912                  CCCc1ncc(o1)C       4.12325    0.841200    0.736050   1.8115   83.46 -0.2231  0.0132  0.2363  1612.5896  0.170742 -403.205862 -403.196393 -403.195449 -403.241206  33.791 -1962.230056 -1974.063620 -1985.325524 -1828.160248
32912    gdb_32913                  CCCc1ncc(o1)N       4.21179    0.844900    0.739120   2.6622   80.32 -0.1953  0.0255  0.2208  1572.9824  0.159770 -419.250775 -419.241440 -419.240496 -419.285781  33.703 -1841.809196 -1852.837667 -1863.506575 -1713.904664
32913    gdb_32914               CCCc1[nH]c(cn1)O       4.50954    0.794870    0.711880   2.5852   79.33 -0.1927  0.0465  0.2392  1613.1750  0.159744 -419.253020 -419.243642 -419.242697 -419.288173  34.051 -1843.217954 -1854.219442 -1864.887722 -1715.405666
32914    gdb_32915               CCNc1ccc([nH]1)C       4.39504    0.808760    0.719100   1.3927   89.00 -0.1771  0.0534  0.2305  1655.9525  0.183132 -383.309307 -383.299447 -383.298503 -383.344976  35.908 -2014.871786 -2027.348547 -2039.203447 -1874.268354
32915    gdb_32916                  CCNc1ccc(o1)C       3.96179    0.890800    0.746780   1.1996   86.12 -0.1721  0.0418  0.2139  1572.5826  0.170566 -403.184093 -403.174479 -403.173534 -403.219561  34.750 -1948.569812 -1960.312388 -1971.573665 -1814.577815
32916    gdb_32917               CCNc1ccc([nH]1)N       4.49466    0.808420    0.720350   0.5708   84.84 -0.1708  0.0604  0.2313  1620.7024  0.172252 -399.353276 -399.343542 -399.342597 -399.388737  35.630 -1893.858558 -1905.525205 -1916.786481 -1759.501978
32917    gdb_32918                  CCNc1ccc(o1)N       4.06772    0.886250    0.746580   2.0274   81.95 -0.1736  0.0407  0.2143  1541.6697  0.159598 -419.228749 -419.219274 -419.218329 -419.263976  34.446 -1827.987683 -1838.928302 -1849.596583 -1700.221830
32918    gdb_32919               CCNc1ccc([nH]1)O       4.62381    0.803100    0.718470   0.2474   80.31 -0.1701  0.0641  0.2342  1595.9804  0.159612 -419.231733 -419.222240 -419.221296 -419.266748  34.940 -1829.860170 -1840.789494 -1851.458402 -1701.961285
32919    gdb_32920                  CCNc1cnc(o1)C       4.27711    0.877090    0.748840   2.6965   81.59 -0.1906  0.0259  0.2165  1552.3395  0.159253 -419.246750 -419.237306 -419.236362 -419.282208  33.503 -1839.283472 -1850.243544 -1860.912452 -1711.662574
32920    gdb_32921                  CCNc1cnc(o1)N       4.71823    0.843860    0.749080   2.6929   76.84 -0.2003  0.0306  0.2308  1532.9165  0.148666 -435.296711 -435.287679 -435.286735 -435.331194  33.064 -1722.030278 -1732.359704 -1742.435616 -1600.174933
32921    gdb_32922               CCNc1cnc([nH]1)O       4.97262    0.802950    0.724710   2.1289   75.76 -0.1885  0.0541  0.2426  1565.6974  0.148918 -435.300979 -435.291943 -435.290999 -435.335663  33.106 -1724.708486 -1735.035402 -1745.111314 -1602.979271
32922    gdb_32923                  CCNc1cnc(o1)O       4.57033    0.866720    0.752550   1.8024   72.87 -0.1913  0.0373  0.2286  1495.5681  0.136604 -455.173837 -455.165116 -455.164172 -455.208163  31.698 -1657.196676 -1666.832704 -1676.315620 -1541.980376
32923    gdb_32924                  CCNc1ncc(o1)C       5.84908    0.802550    0.717410   1.8522   81.63 -0.1907  0.0361  0.2268  1615.7051  0.159498 -419.253929 -419.244570 -419.243626 -419.288714  33.566 -1843.788359 -1854.801770 -1865.470678 -1715.745148
32924    gdb_32925                  CCNc1ncc(o1)N       5.99225    0.801680    0.718480   2.8885   77.43 -0.1926  0.0347  0.2272  1578.8803  0.148482 -435.298199 -435.288974 -435.288030 -435.332858  33.306 -1722.964011 -1733.172328 -1743.248240 -1601.219108
32925    gdb_32926               CCNc1[nH]c(cn1)O       4.63771    0.838340    0.730490   2.2747   76.37 -0.1742  0.0601  0.2343  1545.5635  0.148477 -435.296097 -435.286785 -435.285841 -435.331031  33.656 -1721.644988 -1731.798711 -1741.874623 -1600.072649
32926    gdb_32927               CCOc1ccc([nH]1)C       4.71127    0.881510    0.800220   1.1288   84.44 -0.1709  0.0628  0.2337  1507.3296  0.170620 -403.187061 -403.177477 -403.176533 -403.221919  35.120 -1950.432259 -1962.193660 -1973.455564 -1816.057482
32927    gdb_32928                  CCOc1ccc(o1)C       4.14830    0.910290    0.768000   1.2231   81.23 -0.1906  0.0338  0.2245  1522.8624  0.157864 -423.060798 -423.051347 -423.050403 -423.096549  33.620 -1883.472029 -1894.428336 -1905.097244 -1756.395181
32928    gdb_32929               CCOc1ccc([nH]1)N       4.08391    0.927220    0.838940   1.3670   80.10 -0.1785  0.0575  0.2359  1431.6556  0.159435 -419.228916 -419.219363 -419.218418 -419.264297  34.714 -1828.092477 -1838.984150 -1849.652431 -1700.423261
32929    gdb_32930                  CCOc1ccc(o1)N       4.13630    0.928810    0.768930   2.2332   77.14 -0.1848  0.0393  0.2242  1480.6523  0.146808 -439.105432 -439.096059 -439.095114 -439.141710  33.434 -1762.876094 -1772.992167 -1783.067451 -1642.507318
32930    gdb_32931               CCOc1ccc([nH]1)O       4.11860    0.930030    0.839350   1.4102   75.71 -0.1744  0.0643  0.2387  1401.7778  0.146842 -439.107206 -439.097929 -439.096984 -439.141926  34.051 -1763.989295 -1774.165608 -1784.240893 -1642.642859
32931    gdb_32932               CCOc1cnc([nH]1)C       4.28631    0.924180    0.839550   3.5660   79.82 -0.2045  0.0384  0.2429  1442.7600  0.159087 -419.245869 -419.236459 -419.235515 -419.281347  33.626 -1838.730637 -1849.712044 -1860.380952 -1711.122289
32932    gdb_32933                  CCOc1cnc(o1)C       4.50910    0.893360    0.770680   2.7083   76.75 -0.2133  0.0172  0.2306  1504.0224  0.146552 -439.122413 -439.113155 -439.112211 -439.157853  32.378 -1773.531824 -1783.720060 -1793.795972 -1652.637195
32933    gdb_32934                  CCOc1cnc(o1)N       4.74025    0.884860    0.774040   2.2236   73.02 -0.1954  0.0352  0.2306  1471.1522  0.136028 -455.172531 -455.163610 -455.162666 -455.207274  32.049 -1656.377149 -1665.887675 -1675.370591 -1541.422520
32934    gdb_32935               CCOc1cnc([nH]1)O       5.27980    0.821340    0.744130   2.5331   71.82 -0.1954  0.0550  0.2504  1514.9187  0.135993 -455.176510 -455.167571 -455.166627 -455.211310  32.243 -1658.874007 -1668.373239 -1677.856155 -1543.955147
32935    gdb_32936                  CCOc1cnc(o1)O       4.82919    0.884130    0.774620   1.6148   68.51 -0.2099  0.0309  0.2408  1446.1728  0.123852 -475.050319 -475.041765 -475.040821 -475.084668  30.605 -1591.958958 -1600.811227 -1609.701147 -1483.494654
32936    gdb_32937               CCOc1[nH]c(cn1)C       6.08572    0.809100    0.723830   2.3113   80.57 -0.1911  0.0534  0.2445  1599.7625  0.159436 -419.257237 -419.247830 -419.246886 -419.291996  33.719 -1845.864159 -1856.847449 -1867.516357 -1717.804632
32937    gdb_32938                  CCOc1ncc(o1)C       5.93758    0.836610    0.743500   0.2619   76.75 -0.2096  0.0300  0.2396  1551.5199  0.147157 -439.130197 -439.121135 -439.120191 -439.164648  32.160 -1778.416354 -1788.727582 -1798.803494 -1656.901119
32938    gdb_32939               CCOc1[nH]c(cn1)N       6.19409    0.811160    0.725890   1.8168   76.21 -0.1847  0.0580  0.2428  1560.5298  0.148490 -435.300406 -435.291070 -435.290126 -435.335167  33.433 -1724.348924 -1734.487587 -1744.563499 -1602.668026
32939    gdb_32940                  CCOc1ncc(o1)N       6.08798    0.835830    0.744720   1.2917   72.63 -0.2124  0.0280  0.2404  1515.0328  0.136143 -455.174742 -455.165820 -455.164876 -455.209002  31.888 -1657.764571 -1667.274470 -1676.757386 -1542.506856
32940    gdb_32941               CCOc1[nH]c(cn1)O       6.23123    0.813260    0.725890   1.3438   71.81 -0.1814  0.0645  0.2458  1529.3411  0.135830 -455.177358 -455.168234 -455.167290 -455.211755  32.762 -1659.406135 -1668.789277 -1678.272193 -1544.234388
32941    gdb_32942        C[NH2+]CC1=CC=C([O-])O1       2.09714    0.962580    0.833990   3.1570   81.38 -0.2268 -0.0721  0.1548  1525.1148  0.144168 -439.113026 -439.102159 -439.101215 -439.153294  35.707 -1767.641397 -1776.819971 -1786.895883 -1649.776382
32942    gdb_32943        C[NH2+]CC1=CN=C([O-])O1       2.56977    0.814700    0.637370   4.2906   77.36 -0.2430 -0.0938  0.1492  1735.5191  0.133112 -455.168349 -455.157915 -455.156970 -455.206995  34.208 -1653.752906 -1662.314012 -1671.796300 -1541.247445
32943    gdb_32944                  Cc1cnc(o1)CNC       3.42426    0.998450    0.917900   2.4113   78.91 -0.2217  0.0062  0.2278  1374.7256  0.159808 -419.238596 -419.229305 -419.228360 -419.273899  32.929 -1834.166764 -1845.222845 -1855.891125 -1706.448602
32944    gdb_32945                  CNCc1ncc(o1)N       3.50922    0.999560    0.921800   3.4111   75.89 -0.1991  0.0181  0.2172  1338.3877  0.148763 -435.283782 -435.274598 -435.273654 -435.318871  32.889 -1713.917214 -1724.151259 -1734.227171 -1592.442139
32945    gdb_32946               Cc1ccc([nH]1)COC       3.91437    0.879050    0.738870   1.7759   85.85 -0.1892  0.0415  0.2307  1579.1660  0.170744 -403.182266 -403.172609 -403.171665 -403.217606  34.526 -1947.423353 -1959.138946 -1970.400850 -1813.351035
32946    gdb_32947                  Cc1ccc(o1)COC       4.14053    0.864270    0.753440   0.8626   82.20 -0.2107  0.0153  0.2260  1558.7716  0.158037 -423.051905 -423.042489 -423.041544 -423.087118  33.229 -1877.891591 -1888.869861 -1899.538141 -1750.477144
32947    gdb_32948               COCc1ccc([nH]1)N       4.06111    0.869770    0.738470   1.0462   82.10 -0.1773  0.0468  0.2241  1550.5075  0.159796 -419.226234 -419.216677 -419.215733 -419.261429  34.328 -1826.409498 -1837.298661 -1847.967569 -1698.623565
32948    gdb_32949                  COCc1ccc(o1)N       4.24422    0.866570    0.755740   0.7197   79.33 -0.1841  0.0285  0.2127  1520.5996  0.147185 -439.098727 -439.089496 -439.088552 -439.133473  33.125 -1758.668646 -1768.873825 -1778.949737 -1637.338526
32949    gdb_32950               COCc1ccc([nH]1)O       4.11432    0.870410    0.739670   0.5356   77.76 -0.1795  0.0492  0.2287  1521.9009  0.147310 -439.105211 -439.095967 -439.095023 -439.139845  33.482 -1762.737414 -1772.934436 -1783.010348 -1641.337013
32950    gdb_32951               Cc1[nH]c(cn1)COC       4.24317    0.865440    0.740860   3.6257   81.03 -0.2094  0.0301  0.2395  1558.3466  0.159437 -419.243943 -419.234464 -419.233519 -419.279347  33.213 -1837.522055 -1848.460164 -1859.128444 -1709.867271
32951    gdb_32952                  Cc1ncc(o1)COC       4.42185    0.859870    0.757030   2.0421   77.30 -0.2338  0.0026  0.2364  1533.0744  0.146780 -439.114509 -439.105269 -439.104325 -439.149623  31.980 -1768.571993 -1778.771524 -1788.847436 -1647.472796
32952    gdb_32953                  COCc1cnc(o1)N       4.57932    0.861030    0.759620   1.6469   74.16 -0.2071  0.0195  0.2266  1494.7755  0.136236 -455.166218 -455.157325 -455.156381 -455.200589  31.722 -1652.415685 -1661.943781 -1671.426697 -1537.227623
32953    gdb_32954               COCc1cnc([nH]1)O       3.72186    0.962100    0.881930   0.9596   71.45 -0.2064  0.0350  0.2414  1339.8241  0.136826 -455.174714 -455.165969 -455.165025 -455.208921  31.607 -1657.747001 -1667.367969 -1676.850885 -1542.456028
32954    gdb_32955               Cc1cnc([nH]1)COC       4.02558    0.903380    0.750960   3.2218   80.49 -0.2047  0.0372  0.2420  1536.0945  0.159551 -419.244100 -419.234655 -419.233711 -419.279357  33.193 -1837.620573 -1848.580018 -1859.248926 -1709.873546
32955    gdb_32956                  Cc1cnc(o1)COC       3.77042    0.970860    0.897290   1.5641   76.07 -0.2337 -0.0016  0.2321  1373.9859  0.147057 -439.113846 -439.104668 -439.103724 -439.149153  31.947 -1768.155955 -1778.394391 -1788.470303 -1647.177867
32956    gdb_32957               COCc1[nH]c(cn1)N       4.12415    0.902510    0.753140   2.6825   76.65 -0.1919  0.0420  0.2339  1501.5302  0.148616 -435.287252 -435.277912 -435.276968 -435.322418  32.940 -1716.094670 -1726.230823 -1736.306735 -1594.667914
32957    gdb_32958                  COCc1ncc(o1)N       3.82560    0.978390    0.902280   2.5937   73.24 -0.2036  0.0099  0.2135  1333.9117  0.136131 -455.159698 -455.150708 -455.149764 -455.194425  31.867 -1648.324326 -1657.791554 -1667.274470 -1533.359657
32958    gdb_32959               COCc1[nH]c(cn1)O       4.19626    0.899500    0.754190   2.0916   72.63 -0.1946  0.0409  0.2355  1475.0031  0.136026 -455.164987 -455.155935 -455.154991 -455.199623  32.137 -1651.643221 -1661.071544 -1670.554460 -1536.621449
32959    gdb_32960               c1cc([nH]c1CCO)N       4.33529    0.782040    0.698070   1.7588   80.42 -0.1794  0.0526  0.2320  1608.5523  0.160176 -419.234333 -419.224708 -419.223764 -419.269570  34.890 -1831.491693 -1842.338186 -1853.007094 -1703.732116
32960    gdb_32961                  c1cc(oc1CCO)N       4.11374    0.833430    0.725140   1.6779   77.13 -0.1797  0.0384  0.2180  1538.9734  0.147645 -439.108944 -439.099651 -439.098707 -439.143721  33.687 -1765.079906 -1775.246179 -1785.322091 -1643.769238
32961    gdb_32962                c1c(oc(n1)CCO)N       6.13522    0.765790    0.687240   2.0680   72.58 -0.1974  0.0248  0.2221  1577.1744  0.136149 -455.170930 -455.161712 -455.160768 -455.206360  32.512 -1655.372507 -1664.696663 -1674.179579 -1540.848977
32962    gdb_32963                c1c(oc(n1)N)CCO       4.45924    0.824530    0.727690   2.0321   72.34 -0.2020  0.0288  0.2308  1515.2986  0.136694 -455.176870 -455.167920 -455.166976 -455.211274  32.276 -1659.099911 -1668.592239 -1678.075155 -1543.932556
32963    gdb_32964        [NH3+]CCC1=CC=C([O-])O1       3.48889    0.856540    0.715460   5.0265   82.18 -0.1664 -0.0032  0.1632  1544.5849  0.146669 -439.098074 -439.088521 -439.087576 -439.133096  34.707 -1758.258883 -1768.262004 -1778.337288 -1637.101955
32964    gdb_32965        [NH3+]CCC1=NC=C([O-])O1       3.57498    0.903530    0.745710   5.5929   77.65 -0.1838 -0.0091  0.1746  1472.9381  0.135378 -455.157264 -455.148084 -455.147140 -455.191835  33.150 -1646.796969 -1656.144971 -1665.627887 -1531.734409
32965    gdb_32966               c1cc([nH]c1CCO)O       4.37914    0.783620    0.698360   1.7880   75.98 -0.1772  0.0580  0.2352  1578.3497  0.147544 -439.112971 -439.103578 -439.102634 -439.147784  34.209 -1767.606884 -1777.710407 -1787.786319 -1646.318807
32966    gdb_32967             c1c([nH]c(n1)O)CCO       4.75658    0.779260    0.702320   2.4794   71.38 -0.1991  0.0474  0.2465  1551.4323  0.136861 -455.182300 -455.173388 -455.172444 -455.216656  32.343 -1662.507284 -1672.023458 -1681.506374 -1547.309810
32967    gdb_32968                c1c(oc(n1)O)CCO       4.55432    0.822790    0.727800   1.2632   67.72 -0.2188  0.0229  0.2418  1490.9107  0.124531 -475.054401 -475.045801 -475.044857 -475.088590  30.767 -1594.520449 -1603.343853 -1612.233773 -1485.955745
32968    gdb_32969             c1c([nH]c(n1)CCO)O       4.70869    0.780920    0.708370   1.9885   71.79 -0.1969  0.0408  0.2378  1548.6972  0.136487 -455.173925 -455.164826 -455.163882 -455.208816  32.716 -1657.251897 -1666.650726 -1676.133642 -1542.390139
32969    gdb_32970                    CCCc1cccn1C       3.13455    1.014130    0.821130   2.0010   90.39 -0.1908  0.0481  0.2388  1481.1821  0.194577 -367.258067 -367.248190 -367.247246 -367.294201  35.789 -2131.322396 -2144.677670 -2157.125566 -1984.633382
32970    gdb_32971                    CCCc1cncn1C       3.18710    1.010690    0.820990   4.0104   85.64 -0.2103  0.0354  0.2457  1460.1580  0.183626 -383.318599 -383.309047 -383.308103 -383.353782  34.344 -2020.702599 -2033.372633 -2045.227534 -1879.794198
32971    gdb_32972                    CCCc1nccn1C       3.14259    1.040830    0.837840   3.6435   85.75 -0.2101  0.0351  0.2452  1442.3436  0.183483 -383.320336 -383.310743 -383.309798 -383.355650  34.463 -2021.792582 -2034.436889 -2046.291161 -1880.966385
32972    gdb_32973                    CCNc1cccn1C       3.22535    1.066610    0.851470   1.5987   87.36 -0.1852  0.0513  0.2365  1418.1303  0.183468 -383.299583 -383.289960 -383.289015 -383.334781  35.183 -2008.769888 -2021.395369 -2033.249642 -1867.870900
32973    gdb_32974                    CCOc1cccn1C       2.75756    1.299230    0.959620   2.1023   82.97 -0.1906  0.0491  0.2396  1279.3512  0.170706 -403.175210 -403.165738 -403.164794 -403.210433  34.279 -1942.995650 -1954.827332 -1966.089236 -1808.849913
32974    gdb_32975                    CCOc1cncn1C       2.79602    1.297820    0.959580   3.9412   78.30 -0.2098  0.0360  0.2458  1259.7432  0.159486 -419.234177 -419.224800 -419.223856 -419.270013  32.874 -1831.393802 -1842.395917 -1853.064825 -1704.010102
32975    gdb_32976                    CCOc1nccn1C       3.26576    1.129390    0.852630   2.4848   79.14 -0.1958  0.0493  0.2452  1371.7289  0.159536 -419.247622 -419.238157 -419.237213 -419.283240  33.103 -1839.830660 -1850.777555 -1861.446463 -1712.310164
32976    gdb_32977                    Cn1cccc1CCO       3.15053    1.012500    0.820150   0.9079   82.82 -0.1955  0.0428  0.2383  1416.8297  0.171354 -403.179203 -403.169620 -403.168676 -403.214659  34.469 -1945.501293 -1957.263322 -1968.525226 -1811.501766
32977    gdb_32978                    Cn1ccnc1CCO       3.16218    1.037650    0.835290   2.5070   78.27 -0.2143  0.0300  0.2443  1380.3299  0.160131 -419.241419 -419.232025 -419.231081 -419.276945  33.158 -1835.938222 -1846.929669 -1857.598577 -1708.359995
32978    gdb_32979                    Cn1cncc1CCO       3.20547    1.008700    0.819630   2.6301   78.13 -0.2149  0.0305  0.2454  1396.0657  0.160241 -419.239539 -419.230196 -419.229251 -419.274683  33.067 -1834.758505 -1845.781955 -1856.450236 -1706.940569
32979    gdb_32980                    Cn1cccc1COC       3.23814    1.049950    0.804910   2.9586   83.67 -0.1919  0.0498  0.2417  1441.8973  0.170493 -403.167309 -403.157576 -403.156631 -403.203341  34.041 -1938.037701 -1949.705604 -1960.966880 -1804.399619
32980    gdb_32981                    Cn1cncc1COC       3.39009    1.093200    0.874530   4.1159   79.61 -0.2190  0.0245  0.2435  1343.8281  0.159918 -419.231660 -419.222400 -419.221456 -419.266392  32.501 -1829.814361 -1840.889895 -1851.558803 -1701.737892
32981    gdb_32982                    Cn1ccnc1COC       2.71973    1.324190    1.052730   2.7059   78.25 -0.2190  0.0206  0.2395  1199.9738  0.160205 -419.233325 -419.224189 -419.223245 -419.267774  32.521 -1830.859164 -1842.012509 -1852.681417 -1702.605109
32982    gdb_32983                    CCCc1ccccc1       4.37956    0.850400    0.761220   0.3199   93.33 -0.2358  0.0047  0.2405  1570.1475  0.184655 -350.035189 -350.026481 -350.025537 -350.069462  32.906 -2140.411236 -2153.612143 -2165.467043 -1999.548016
32983    gdb_32984                    CCCc1ccncc1       4.58236    0.847080    0.764420   2.6550   88.61 -0.2480 -0.0175  0.2306  1541.9727  0.173210 -366.083708 -366.075140 -366.074195 -366.117927  31.751 -2022.253174 -2034.652752 -2045.914028 -1887.733442
32984    gdb_32985                    CCCc1cccnc1       4.49714    0.856830    0.768860   2.3483   88.87 -0.2471 -0.0191  0.2280  1537.4378  0.173141 -366.083010 -366.074442 -366.073498 -366.117265  31.790 -2021.815173 -2034.214751 -2045.476655 -1887.318031
32985    gdb_32986                    CCCc1cnccn1       4.65615    0.882230    0.788590   0.6746   85.30 -0.2427 -0.0461  0.1966  1489.1418  0.161154 -382.130167 -382.121701 -382.120757 -382.164411  30.910 -1902.802443 -1914.376847 -1925.045755 -1774.675773
32986    gdb_32987                    CCCc1cncnc1       4.62120    0.862550    0.776930   2.8092   84.03 -0.2468 -0.0369  0.2100  1505.4187  0.161448 -382.133539 -382.125048 -382.124103 -382.167750  30.846 -1904.918404 -1916.477119 -1927.145400 -1776.771026
32987    gdb_32988                    CCCc1ccccn1       4.52377    0.878400    0.782620   1.6714   89.31 -0.2468 -0.0194  0.2274  1518.7897  0.173018 -366.085726 -366.077154 -366.076209 -366.120007  31.862 -2023.519487 -2035.916555 -2047.177831 -1889.038661
32988    gdb_32989                    CCCc1ncccn1       4.58291    0.903260    0.810390   1.5322   84.73 -0.2439 -0.0353  0.2086  1467.3689  0.161304 -382.137630 -382.129146 -382.128201 -382.171999  30.905 -1907.485543 -1919.048651 -1929.716932 -1779.437311
32989    gdb_32990                    CCCc1cnccn1       4.65382    0.882400    0.788850   0.6750   85.30 -0.2427 -0.0461  0.1966  1488.8703  0.161155 -382.130166 -382.121700 -382.120756 -382.164408  30.910 -1902.801816 -1914.376219 -1925.045127 -1774.673891
32990    gdb_32991                    CCCc1ccncn1       4.72866    0.876500    0.786630   2.3700   84.30 -0.2474 -0.0354  0.2120  1489.9609  0.161401 -382.137226 -382.128749 -382.127805 -382.171525  30.846 -1907.232029 -1918.799530 -1929.468438 -1779.139872
32991    gdb_32992                    CCCc1ncncn1       4.78949    0.901820    0.815330   0.9747   79.55 -0.2654 -0.0467  0.2187  1438.3128  0.149751 -398.191842 -398.183441 -398.182496 -398.226221  29.903 -1792.899890 -1803.625901 -1813.701185 -1671.235307
32992    gdb_32993                    CCNc1ccccc1       4.82832    0.884570    0.756190   1.8688   92.55 -0.1898  0.0114  0.2013  1529.0231  0.173234 -366.081558 -366.072963 -366.072019 -366.115080  32.890 -2020.904030 -2033.286665 -2044.548569 -1885.946924
32993    gdb_32994                    CCNc1cccnc1       4.92338    0.896110    0.766740   3.4841   88.43 -0.2018 -0.0107  0.1911  1493.0016  0.161699 -382.128807 -382.120347 -382.119402 -382.162289  31.776 -1901.949031 -1913.527200 -1924.195480 -1773.344199
32994    gdb_32995                    CCNc1cnccn1       5.04258    0.919690    0.786080   2.6043   85.16 -0.2108 -0.0317  0.1791  1448.2798  0.149769 -398.183833 -398.175374 -398.174430 -398.217771  30.884 -1787.874170 -1798.563786 -1808.639698 -1665.932856
32995    gdb_32996                    CCNc1cncnc1       5.10188    0.899040    0.772990   4.3496   83.80 -0.2150 -0.0290  0.1860  1462.9025  0.149936 -398.179471 -398.171087 -398.170143 -398.213000  30.819 -1785.136976 -1795.873655 -1805.949567 -1662.939011
32996    gdb_32997                    CCNc1ccccn1       4.94582    0.909460    0.776690   1.9702   88.82 -0.1994 -0.0071  0.1923  1481.7447  0.161700 -382.139517 -382.131003 -382.130059 -382.173297  31.781 -1908.669652 -1920.213936 -1930.882844 -1780.251818
32997    gdb_32998                    CCNc1ncccn1       5.04273    0.944410    0.806940   0.4520   84.54 -0.2130 -0.0236  0.1894  1424.9106  0.150113 -398.198253 -398.189804 -398.188859 -398.232725  30.717 -1796.922850 -1807.618741 -1817.694025 -1675.316626
32998    gdb_32999                    CCNc1cnccn1       5.04257    0.919700    0.786090   2.6039   85.16 -0.2108 -0.0317  0.1791  1448.2776  0.149770 -398.183832 -398.175374 -398.174430 -398.217769  30.884 -1787.873542 -1798.563786 -1808.639698 -1665.931601
32999    gdb_33000                    CCNc1ccncn1       5.20195    0.905600    0.778830   4.2489   83.48 -0.2229 -0.0148  0.2081  1455.1171  0.150162 -398.195413 -398.186873 -398.185928 -398.230001  30.758 -1795.140724 -1805.779512 -1815.854796 -1673.607291
33000    gdb_33001                    CCNc1ncncn1       4.27731    1.065610    0.919280   2.8416   78.31 -0.2406 -0.0331  0.2075  1279.5187  0.139117 -414.257069 -414.248915 -414.247971 -414.290856  29.424 -1685.226248 -1695.218074 -1704.700990 -1569.567554
33001    gdb_33002                    CCOc1ccccc1       4.88886    0.920170    0.782010   1.2966   87.35 -0.2141  0.0046  0.2187  1471.5134  0.160843 -385.958759 -385.950484 -385.949539 -385.992049  31.428 -1956.117490 -1967.812376 -1978.480656 -1827.752367
33002    gdb_33003                    CCOc1ccncc1       5.13390    0.916410    0.785280   3.3838   82.54 -0.2427 -0.0056  0.2372  1443.7337  0.149491 -402.009222 -402.001111 -402.000167 -402.042414  30.214 -1839.179306 -1850.087922 -1860.163834 -1717.130060
33003    gdb_33004                    CCOc1cccnc1       4.98389    0.932290    0.793200   2.0473   83.12 -0.2284 -0.0182  0.2101  1435.9252  0.149315 -402.005327 -401.997194 -401.996250 -402.038565  30.305 -1836.735158 -1847.629969 -1857.705882 -1714.714778
33004    gdb_33005                    CCOc1cnccn1       5.18435    0.962400    0.820020   1.7792   79.50 -0.2394 -0.0405  0.1989  1383.1361  0.137485 -418.061982 -418.053953 -418.053009 -418.095236  29.329 -1723.682509 -1733.753401 -1743.236317 -1608.049543
33005    gdb_33006                    CCOc1cncnc1       5.15807    0.936300    0.800430   3.4755   78.44 -0.2441 -0.0372  0.2069  1405.5586  0.137595 -418.054682 -418.046642 -418.045698 -418.087921  29.333 -1719.101694 -1729.165683 -1738.648599 -1603.459315
33006    gdb_33007                    CCOc1ccccn1       5.02392    0.959240    0.813610   0.4893   83.37 -0.2265 -0.0153  0.2111  1411.8444  0.149400 -402.018698 -402.010568 -402.009623 -402.051950  30.275 -1845.125581 -1856.022275 -1866.097559 -1723.113986
33007    gdb_33008                    CCOc1ncccn1       5.15001    0.988060    0.837660   1.7805   78.74 -0.2477 -0.0356  0.2121  1364.5667  0.137764 -418.071348 -418.063359 -418.062414 -418.104521  29.197 -1729.559759 -1739.655751 -1749.138039 -1613.875964
33008    gdb_33009                    CCOc1cnccn1       5.18435    0.962400    0.820020   1.7792   79.50 -0.2394 -0.0405  0.1989  1383.1362  0.137485 -418.061982 -418.053953 -418.053009 -418.095236  29.329 -1723.682509 -1733.753401 -1743.236317 -1608.049543
33009    gdb_33010                    CCOc1ccncn1       5.26357    0.956750    0.817850   2.2053   78.29 -0.2534 -0.0250  0.2284  1383.8242  0.137911 -418.072077 -418.064067 -418.063123 -418.105321  29.187 -1730.017213 -1740.100027 -1749.582943 -1614.377972
33010    gdb_33011                    CCOc1ncncn1       5.39874    0.985620    0.842220   2.0349   73.42 -0.2685 -0.0459  0.2226  1336.9489  0.126344 -434.127733 -434.119852 -434.118908 -434.160909  28.121 -1616.337682 -1625.612265 -1634.502185 -1507.033145
33011    gdb_33012                    CNCc1ncccn1       3.79068    1.096600    0.964110   2.7516   79.74 -0.2164 -0.0409  0.1755  1263.8098  0.150259 -398.171788 -398.163532 -398.162587 -398.205649  30.104 -1780.315824 -1791.132824 -1801.208109 -1658.326192
33012    gdb_33013                    CNCc1ncncn1       3.95824    1.093530    0.961820   0.4465   74.56 -0.2268 -0.0524  0.1744  1241.2204  0.138558 -414.225659 -414.217464 -414.216520 -414.259529  29.176 -1665.516190 -1675.482288 -1684.965204 -1549.909579
33013    gdb_33014                    COCc1ccccc1       4.79268    0.903800    0.769460   1.2319   86.55 -0.2350  0.0035  0.2385  1484.3398  0.160681 -385.946419 -385.937893 -385.936948 -385.981305  31.164 -1948.374029 -1959.911410 -1970.579690 -1821.010410
33014    gdb_33015                    COCc1ccncc1       5.03491    0.900190    0.771060   3.4465   81.79 -0.2476 -0.0176  0.2300  1457.6374  0.149146 -401.994812 -401.986436 -401.985492 -402.029185  30.059 -1830.136901 -1840.879228 -1850.955140 -1708.828744
33015    gdb_33016                    COCc1cccnc1       4.93577    0.908530    0.779260   2.5022   82.05 -0.2479 -0.0181  0.2297  1450.3149  0.149226 -401.993999 -401.985642 -401.984698 -402.028297  30.040 -1829.626736 -1840.380986 -1850.456898 -1708.271516
33016    gdb_33017                    COCc1cnccn1       4.98244    0.942800    0.800760   1.5784   78.35 -0.2431 -0.0459  0.1973  1402.6902  0.137184 -418.040948 -418.032690 -418.031746 -418.075001  29.231 -1710.483485 -1720.410677 -1729.893593 -1595.351899
33017    gdb_33018                    COCc1cncnc1       5.05452    0.921540    0.788680   3.5786   77.25 -0.2466 -0.0364  0.2102  1415.8532  0.137482 -418.043686 -418.035383 -418.034439 -418.078382  29.116 -1712.201605 -1722.100559 -1731.583475 -1597.473507
33018    gdb_33019                    COCc1ccccn1       4.91011    0.928890    0.788860   0.9393   82.30 -0.2476 -0.0191  0.2285  1438.3990  0.149089 -401.997626 -401.989272 -401.988328 -402.031656  30.160 -1831.902711 -1842.658843 -1852.734755 -1710.379318
33019    gdb_33020                    COCc1ncccn1       4.71569    0.953470    0.850090   1.4461   77.88 -0.2477 -0.0388  0.2089  1374.1674  0.137340 -418.044038 -418.035761 -418.034816 -418.078806  29.122 -1712.422488 -1722.337757 -1731.820046 -1597.739570
33020    gdb_33021                    COCc1cnccn1       4.98244    0.942800    0.800760   1.5784   78.35 -0.2431 -0.0459  0.1973  1402.6903  0.137184 -418.040948 -418.032690 -418.031746 -418.075000  29.231 -1710.483485 -1720.410677 -1729.893593 -1595.351271
33021    gdb_33022                    COCc1ccncn1       5.15311    0.925880    0.792680   2.6974   77.24 -0.2492 -0.0355  0.2137  1410.2499  0.137417 -418.048872 -418.040631 -418.039687 -418.082761  29.165 -1715.455866 -1725.393726 -1734.876642 -1600.221369
33022    gdb_33023                    COCc1ncncn1       5.35642    0.945430    0.811780   1.5977   72.82 -0.2642 -0.0497  0.2145  1371.8232  0.125397 -434.098074 -434.089885 -434.088941 -434.132151  28.272 -1597.726393 -1606.807703 -1615.697623 -1488.987241
33023    gdb_33024                  c1ccc(cc1)CCO       4.47839    0.849160    0.760700   1.3416   85.58 -0.2398  0.0022  0.2420  1498.8156  0.161264 -385.955510 -385.947041 -385.946097 -385.989506  31.618 -1954.078714 -1965.651862 -1976.320770 -1826.156612
33024    gdb_33025                    c1cnccc1CCO       4.69486    0.845260    0.763340   2.3173   80.92 -0.2507 -0.0210  0.2297  1471.4059  0.149774 -402.003694 -401.995357 -401.994413 -402.037670  30.474 -1835.710436 -1846.477235 -1856.553147 -1714.153158
33025    gdb_33026                  c1cc(cnc1)CCO       4.59843    0.855880    0.768730   2.3797   81.18 -0.2498 -0.0218  0.2281  1465.8866  0.149719 -402.003166 -401.994820 -401.993876 -402.037142  30.518 -1835.379111 -1846.140263 -1856.216175 -1713.821833
33026    gdb_33027                  c1cnc(cn1)CCO       4.71581    0.877730    0.786620   1.3934   77.89 -0.2461 -0.0507  0.1954  1421.7960  0.137927 -418.050501 -418.042341 -418.041396 -418.084328  29.573 -1716.478078 -1726.466767 -1735.949055 -1601.204675
33027    gdb_33028                  c1c(cncn1)CCO       4.73467    0.861230    0.776270   2.4736   76.41 -0.2495 -0.0396  0.2099  1434.5680  0.138022 -418.053490 -418.045240 -418.044296 -418.087408  29.557 -1718.353703 -1728.285915 -1737.768831 -1603.137403
33028    gdb_33029                  c1ccnc(c1)CCO       4.57850    0.874300    0.781020   1.9407   81.76 -0.2467 -0.0240  0.2227  1450.7441  0.149842 -402.006486 -401.998228 -401.997284 -402.040318  30.510 -1837.462441 -1848.278814 -1858.354726 -1715.814801
33029    gdb_33030                  c1cnc(nc1)CCO       4.71411    0.899550    0.807360   2.6534   76.95 -0.2468 -0.0382  0.2086  1401.1011  0.137803 -418.057155 -418.048861 -418.047917 -418.091514  29.665 -1720.653523 -1730.558125 -1740.041041 -1605.713955
33030    gdb_33031                  c1cnc(cn1)CCO       4.71583    0.877730    0.786620   1.3934   77.89 -0.2461 -0.0507  0.1954  1421.7967  0.137927 -418.050501 -418.042341 -418.041396 -418.084328  29.573 -1716.478078 -1726.466767 -1735.949055 -1601.204675
33031    gdb_33032                    c1cncnc1CCO       4.79268    0.871570    0.784270   1.3207   76.94 -0.2506 -0.0404  0.2102  1423.0376  0.138180 -418.057519 -418.049351 -418.048407 -418.091385  29.507 -1720.881937 -1730.865605 -1740.348521 -1605.633006
33032    gdb_33033                  c1ncnc(n1)CCO       4.93686    0.897530    0.811690   1.4192   71.81 -0.2683 -0.0499  0.2184  1372.8188  0.126207 -434.110991 -434.102768 -434.101824 -434.145428  28.673 -1605.831927 -1614.891901 -1623.781821 -1497.318678
33033    gdb_33034                CCCC1=CNC(=N)O1       4.30594    0.835910    0.733120   3.4562   80.98 -0.1868  0.0346  0.2214  1574.6227  0.159214 -419.244383 -419.234997 -419.234053 -419.279396  33.961 -1837.798158 -1848.794626 -1859.463534 -1709.898019
33034    gdb_33035           CCCc1c[nH]c(=O)[nH]1       4.50916    0.795460    0.708500   4.0549   79.15 -0.1880  0.0440  0.2320  1609.4494  0.160135 -419.279526 -419.270252 -419.269307 -419.314203  33.948 -1859.850707 -1870.917456 -1881.585737 -1731.739725
33035    gdb_33036              CCCc1c[nH]c(=O)o1       4.36535    0.834690    0.733750   4.6427   75.57 -0.2108  0.0279  0.2387  1551.0205  0.147719 -439.153588 -439.144648 -439.143703 -439.188010  32.420 -1793.094417 -1803.482201 -1813.557486 -1671.560984
33036    gdb_33037                CCCC1=COC(=N)N1       4.61857    0.798630    0.713430   3.8529   80.28 -0.1881  0.0346  0.2227  1609.2864  0.159312 -419.242193 -419.232865 -419.231921 -419.277051  33.948 -1836.423914 -1847.456777 -1858.125685 -1708.426510
33037    gdb_33038                CCCC1=COC(=N)O1       4.46786    0.837040    0.738470   3.8601   76.39 -0.2160  0.0211  0.2372  1550.8737  0.147287 -439.115113 -439.106341 -439.105396 -439.149390  32.015 -1768.951009 -1779.444214 -1789.519499 -1647.326587
33038    gdb_33039              CCCc1coc(=O)[nH]1       4.67221    0.795320    0.711900   5.3129   74.82 -0.2123  0.0278  0.2401  1586.9085  0.147789 -439.151121 -439.142197 -439.141253 -439.185553  32.383 -1791.546353 -1801.944177 -1812.020089 -1670.019195
33039    gdb_33040                 CCCc1coc(=O)o1       4.53200    0.832940    0.736930   4.9383   71.24 -0.2393  0.0133  0.2526  1529.9426  0.135456 -459.024059 -459.015505 -459.014561 -459.058217  30.756 -1724.084743 -1733.826192 -1743.309108 -1609.123211
33040    gdb_33041                CCNC1=CNC(=N)O1       4.42869    0.879110    0.756660   4.1850   78.39 -0.1742  0.0479  0.2221  1506.9738  0.147971 -435.283464 -435.274278 -435.273333 -435.318116  33.547 -1713.717666 -1723.950456 -1734.025740 -1591.968370
33041    gdb_33042              CCNc1c[nH]c(=O)o1       4.45846    0.882360    0.756550   5.2192   73.20 -0.1880  0.0446  0.2326  1482.5195  0.136108 -455.193684 -455.184666 -455.183722 -455.228353  32.328 -1669.650847 -1679.100505 -1688.583421 -1554.649782
33042    gdb_33043                CCNC1=COC(=N)O1       4.55976    0.885990    0.761750   4.5779   74.03 -0.1968  0.0394  0.2362  1481.3176  0.135893 -455.155496 -455.146778 -455.145834 -455.189795  31.762 -1645.687533 -1655.325444 -1664.808360 -1530.454290
33043    gdb_33044              CCNc1coc(=O)[nH]1       3.87540    0.943450    0.875790   5.8043   71.17 -0.2006  0.0361  0.2367  1358.7562  0.136520 -455.189879 -455.181152 -455.180208 -455.224189  31.908 -1667.263175 -1676.895438 -1686.378354 -1552.036835
33044    gdb_33045                 CCNc1coc(=O)o1       4.62893    0.881120    0.759800   5.7825   68.95 -0.2123  0.0319  0.2442  1461.2800  0.124035 -475.064622 -475.056116 -475.055172 -475.098832  30.518 -1600.934219 -1609.816609 -1618.706529 -1492.382692
33045    gdb_33046                CCOC1=CNC(=N)O1       4.66942    0.896260    0.777850   3.1484   73.93 -0.1851  0.0427  0.2278  1459.0360  0.135121 -455.160275 -455.151163 -455.150219 -455.195198  32.536 -1648.686399 -1658.077071 -1667.559987 -1533.844722
33046    gdb_33047           CCOc1c[nH]c(=O)[nH]1       5.00358    0.841700    0.752090   3.9544   71.99 -0.1892  0.0484  0.2375  1495.7237  0.135732 -455.193470 -455.184346 -455.183402 -455.228379  32.641 -1669.516560 -1678.899702 -1688.382618 -1554.666098
33047    gdb_33048              CCOc1c[nH]c(=O)o1       4.69567    0.900160    0.777560   4.0855   68.73 -0.2045  0.0375  0.2420  1434.3744  0.123467 -475.070043 -475.061248 -475.060304 -475.104708  31.137 -1604.335945 -1613.036985 -1621.926905 -1496.069935
33048    gdb_33049                CCOC1=COC(=N)N1       4.07245    0.964540    0.888720   3.5198   72.64 -0.1925  0.0383  0.2308  1343.0114  0.135436 -455.155056 -455.146236 -455.145292 -455.189517  32.226 -1645.411429 -1654.985334 -1664.468250 -1530.279843
33049    gdb_33050                CCOC1=COC(=N)O1       4.80470    0.903920    0.783120   3.4726   69.69 -0.2117  0.0319  0.2437  1433.5737  0.123203 -475.031006 -475.022477 -475.021533 -475.065254  30.608 -1579.839876 -1588.707833 -1597.597753 -1471.312195
33050    gdb_33051              CCOc1coc(=O)[nH]1       5.17137    0.843620    0.755920   5.2951   67.95 -0.2135  0.0321  0.2455  1473.0246  0.123406 -475.064377 -475.055632 -475.054688 -475.099097  31.023 -1600.780479 -1609.512894 -1618.402814 -1492.548982
33051    gdb_33052                 CCOc1coc(=O)o1       4.88199    0.898570    0.781120   4.7770   64.64 -0.2321  0.0238  0.2558  1413.6852  0.111306 -494.939851 -494.931515 -494.930571 -494.974140  29.374 -1534.910232 -1543.010746 -1551.307670 -1433.145842
33052    gdb_33053                COCC1=CNC(=N)O1       6.20346    0.801470    0.716170   3.5259   73.91 -0.1879  0.0351  0.2230  1542.9899  0.135168 -455.152542 -455.143296 -455.142351 -455.187720  32.230 -1643.833872 -1653.140458 -1662.622746 -1529.152209
33053    gdb_33054           COCc1c[nH]c(=O)[nH]1       6.35573    0.780110    0.700960   4.2866   72.13 -0.1888  0.0449  0.2337  1557.7394  0.136000 -455.188338 -455.179147 -455.178203 -455.223415  32.246 -1666.296184 -1675.637283 -1685.120199 -1551.551143
33054    gdb_33055              COCc1c[nH]c(=O)o1       6.30637    0.800170    0.716480   4.5182   68.39 -0.2119  0.0281  0.2399  1517.1076  0.123668 -475.061872 -475.053065 -475.052121 -475.096466  30.690 -1599.208569 -1607.902079 -1616.791999 -1490.898006
33055    gdb_33056                COCC1=COC(=N)N1       4.54108    0.869680    0.753500   4.3553   74.02 -0.1939  0.0212  0.2151  1487.6000  0.135817 -455.152611 -455.143792 -455.142847 -455.186847  31.795 -1643.877170 -1653.451702 -1662.933991 -1528.604394
33056    gdb_33057                COCC1=COC(=N)O1       6.39596    0.806910    0.723040   3.9354   69.32 -0.2176  0.0214  0.2390  1516.4024  0.123194 -475.022753 -475.014108 -475.013164 -475.057156  30.316 -1574.661044 -1583.456211 -1592.346131 -1466.230627
33057    gdb_33058              COCc1coc(=O)[nH]1       6.53738    0.784690    0.706840   5.8632   67.92 -0.2136  0.0285  0.2421  1532.0674  0.123596 -475.059314 -475.050469 -475.049524 -475.094015  30.729 -1597.603401 -1606.273065 -1615.162358 -1489.359981
33058    gdb_33059                 COCc1coc(=O)o1       6.49467    0.804200    0.722100   5.2536   64.17 -0.2409  0.0134  0.2544  1492.5613  0.111366 -494.931604 -494.923179 -494.922235 -494.965881  29.059 -1529.735165 -1537.779830 -1546.076754 -1427.963245
33059    gdb_33060                OCCC1=CNC(=N)O1       4.39839    0.826080    0.728820   2.4104   73.44 -0.1913  0.0283  0.2197  1509.9463  0.135946 -455.164507 -455.155421 -455.154476 -455.199202  32.632 -1651.342017 -1660.749004 -1670.231293 -1536.357268
33060    gdb_33061         c1c([nH]c(=O)[nH]1)CCO       4.64429    0.790150    0.706970   3.5040   71.56 -0.1911  0.0402  0.2313  1538.5696  0.136687 -455.199545 -455.190491 -455.189547 -455.234061  32.654 -1673.328677 -1682.755745 -1692.238661 -1558.231604
33061    gdb_33062            c1c(oc(=O)[nH]1)CCO       4.45474    0.825210    0.729410   3.6492   68.08 -0.2151  0.0216  0.2367  1486.1710  0.124407 -475.073670 -475.064994 -475.064050 -475.107899  31.109 -1606.611920 -1615.387634 -1624.277554 -1498.072316
33062    gdb_33063                OCCC1=COC(=N)N1       4.76277    0.793760    0.711820   3.2702   72.72 -0.1914  0.0305  0.2219  1538.3068  0.135887 -455.161963 -455.152887 -455.151943 -455.196587  32.630 -1649.745634 -1659.158896 -1668.641812 -1534.716332
33063    gdb_33064                OCCC1=COC(=N)O1       4.55622    0.827960    0.734040   2.7327   68.92 -0.2203  0.0148  0.2351  1486.0980  0.123928 -475.034910 -475.026383 -475.025438 -475.069034  30.734 -1582.289671 -1591.158884 -1600.048176 -1473.684179
33064    gdb_33065            c1c([nH]c(=O)o1)CCO       4.81556    0.790130    0.710260   4.7569   67.33 -0.2156  0.0236  0.2392  1516.1538  0.124286 -475.070843 -475.062121 -475.061177 -475.105170  31.112 -1604.837952 -1613.584800 -1622.474720 -1496.359844
33065    gdb_33066               c1c(oc(=O)o1)CCO       4.62806    0.823290    0.732100   3.7722   63.85 -0.2430  0.0068  0.2498  1465.7246  0.112082 -494.943631 -494.935320 -494.934376 -494.977635  29.479 -1537.282216 -1545.398417 -1553.695341 -1435.338986
33066    gdb_33067               Cc1cc(c[nH]1)CCO       4.64567    0.744650    0.676460   2.6907   83.87 -0.1928  0.0480  0.2408  1684.8079  0.171005 -403.188445 -403.178646 -403.177702 -403.223955  35.305 -1951.300731 -1962.927218 -1974.189122 -1817.335090
33067    gdb_33068                  Cc1cc(co1)CCO       4.86192    0.744130    0.678840   1.5826   79.59 -0.2100  0.0244  0.2344  1662.0134  0.158558 -423.058978 -423.049493 -423.048549 -423.094215  33.832 -1882.329962 -1893.264934 -1903.933842 -1754.930575
33068    gdb_33069               Cc1[nH]cc(n1)CCO       4.32224    0.794670    0.707050   3.8246   79.50 -0.2104  0.0338  0.2442  1605.1804  0.159772 -419.254143 -419.244616 -419.243672 -419.289617  33.965 -1843.922646 -1854.830635 -1865.499543 -1716.311789
33069    gdb_33070                  Cc1nc(co1)CCO       4.53489    0.790930    0.708500   1.6934   75.22 -0.2304  0.0084  0.2387  1585.4495  0.147334 -439.125347 -439.116108 -439.115164 -439.160430  32.598 -1775.372936 -1785.573094 -1795.649006 -1654.254286
33070    gdb_33071               CCCc1cc([nH]c1)C       4.52018    0.748450    0.677490   1.8821   91.56 -0.1899  0.0510  0.2409  1758.9898  0.194363 -367.267667 -367.257634 -367.256690 -367.303455  36.599 -2137.346482 -2150.603865 -2163.051761 -1990.440350
33071    gdb_33072               CCCc1c[nH]c(n1)C       4.23580    0.802760    0.709640   3.2608   87.19 -0.2064  0.0386  0.2450  1673.6044  0.182970 -383.332853 -383.323043 -383.322099 -383.368547  35.321 -2029.647113 -2042.155249 -2054.010149 -1889.059369
33072    gdb_33073               CCCc1cc([nH]c1)N       4.60985    0.749910    0.678410   1.6178   87.37 -0.1799  0.0575  0.2374  1719.5431  0.183501 -383.312032 -383.302139 -383.301195 -383.347526  36.320 -2016.581748 -2029.037801 -2040.892701 -1875.868502
33073    gdb_33074               CCCc1cc([nH]c1)O       4.67363    0.750500    0.678660   0.9903   82.74 -0.1786  0.0651  0.2437  1687.9746  0.170862 -403.190816 -403.181149 -403.180204 -403.225851  35.671 -1952.788555 -1964.497873 -1975.759150 -1818.524847
33074    gdb_33075               CCCc1c[nH]c(n1)O       4.40063    0.805940    0.713240   1.9341   78.61 -0.1983  0.0546  0.2529  1603.8231  0.160136 -419.263164 -419.254020 -419.253075 -419.297647  33.825 -1849.583405 -1860.731730 -1871.400010 -1721.350686
33075    gdb_33076                  CCCc1cc(oc1)C       4.72478    0.748090    0.680050   0.6491   87.18 -0.2070  0.0276  0.2346  1735.7892  0.182001 -387.138519 -387.128836 -387.127891 -387.173868  35.099 -2068.575888 -2081.164346 -2093.018619 -1928.131844
33076    gdb_33077                  CCCc1coc(n1)C       4.44792    0.798510    0.711690   0.9357   82.80 -0.2269  0.0134  0.2403  1653.4782  0.170613 -403.204605 -403.195105 -403.194161 -403.239853  33.917 -1961.441277 -1973.255389 -1984.517293 -1827.311228
33077    gdb_33078                  CCCc1cc(oc1)N       4.82701    0.752870    0.683440   1.4968   83.60 -0.1811  0.0434  0.2245  1690.5733  0.171068 -403.184874 -403.175338 -403.174394 -403.219821  35.094 -1949.059897 -1960.851418 -1972.113322 -1814.740968
33078    gdb_33079                  CCCc1coc(n1)N       4.55891    0.804920    0.716790   1.5450   79.15 -0.2025  0.0341  0.2366  1607.9697  0.160051 -419.255897 -419.246746 -419.245801 -419.290360  33.712 -1845.023297 -1856.167229 -1866.835510 -1716.778028
33079    gdb_33080                  CCCc1coc(n1)O       6.34485    0.743560    0.673840   2.5050   73.95 -0.2196  0.0283  0.2479  1647.8159  0.147404 -439.129585 -439.120634 -439.119690 -439.164120  32.477 -1778.032319 -1788.413200 -1798.489112 -1656.569794
33080    gdb_33081               CCNc1cc([nH]c1)C       6.04420    0.744310    0.672310   1.3758   88.98 -0.1655  0.0568  0.2223  1729.5062  0.182794 -383.307884 -383.297882 -383.296938 -383.343169  36.552 -2013.978840 -2026.366496 -2038.221396 -1873.134445
33081    gdb_33082               CCNc1c[nH]c(n1)C       5.82104    0.777470    0.697300   2.5896   84.79 -0.1724  0.0437  0.2161  1663.6803  0.171462 -399.376646 -399.366850 -399.365906 -399.412323  35.181 -1908.523443 -1920.151185 -1931.413089 -1774.302405
33082    gdb_33083               CCNc1cc([nH]c1)N       6.17050    0.746290    0.674030   1.6019   84.78 -0.1605  0.0630  0.2235  1687.1807  0.171976 -399.352352 -399.342523 -399.341579 -399.387231  36.262 -1893.278739 -1904.885773 -1916.147677 -1758.556949
33083    gdb_33084               CCNc1cc([nH]c1)O       6.25123    0.746450    0.673510   0.7956   79.92 -0.1612  0.0716  0.2328  1655.9699  0.159206 -419.231292 -419.221580 -419.220635 -419.265928  35.696 -1829.583438 -1840.375338 -1851.043618 -1701.446728
33084    gdb_33085               CCNc1c[nH]c(n1)O       6.02384    0.782360    0.700470   1.4118   75.86 -0.1699  0.0660  0.2360  1589.6659  0.148626 -435.306821 -435.297696 -435.296752 -435.340909  33.767 -1728.374394 -1738.645461 -1748.721373 -1606.271183
33085    gdb_33086                  CCNc1cc(oc1)C       6.30404    0.746880    0.677300   1.4644   84.68 -0.1828  0.0352  0.2180  1703.2068  0.170521 -403.179683 -403.170094 -403.169150 -403.214548  34.928 -1945.802498 -1957.560761 -1968.822665 -1811.432113
33086    gdb_33087                  CCNc1coc(n1)C       6.11316    0.777190    0.700400   1.1216   80.44 -0.1905  0.0204  0.2109  1641.5158  0.159197 -419.248897 -419.239476 -419.238532 -419.283820  33.721 -1840.630734 -1851.605239 -1862.274147 -1712.674119
33087    gdb_33088                  CCNc1cc(oc1)N       6.43572    0.751610    0.680360   1.1320   80.89 -0.1682  0.0539  0.2222  1656.8988  0.159621 -419.226505 -419.217067 -419.216123 -419.260921  34.948 -1826.579553 -1837.543390 -1848.212298 -1698.304790
33088    gdb_33089                  CCNc1coc(n1)N       6.24010    0.784290    0.705130   0.3955   76.52 -0.1781  0.0450  0.2231  1593.7202  0.148673 -435.300522 -435.291458 -435.290514 -435.334564  33.545 -1724.421715 -1734.731060 -1744.806972 -1602.289638
33089    gdb_33090                  CCNc1coc(n1)O       6.36526    0.781870    0.704070   2.1945   71.91 -0.1893  0.0390  0.2283  1569.0847  0.136190 -455.175357 -455.166544 -455.165600 -455.209257  32.289 -1658.150489 -1667.728787 -1677.211703 -1542.666871
33090    gdb_33091               CCOc1cc([nH]c1)C       6.10425    0.771730    0.694040   2.2402   84.73 -0.1810  0.0523  0.2333  1667.6847  0.170320 -403.185463 -403.175698 -403.174754 -403.220526  35.365 -1949.429500 -1961.077322 -1972.339226 -1815.183362
33091    gdb_33092               CCOc1c[nH]c(n1)C       4.40922    0.887720    0.749300   2.5533   80.61 -0.1858  0.0362  0.2219  1542.6298  0.158902 -419.253970 -419.244331 -419.243387 -419.290005  33.975 -1843.814087 -1854.651795 -1865.320703 -1716.555262
33092    gdb_33093               CCOc1cc([nH]c1)N       6.22595    0.773940    0.696030   1.6612   80.60 -0.1726  0.0586  0.2312  1625.7912  0.159498 -419.230104 -419.220508 -419.219564 -419.264774  35.080 -1828.837957 -1839.702648 -1850.371556 -1700.722582
33093    gdb_33094               CCOc1c[nH]c(n1)N       4.50955    0.893170    0.753670   2.6756   76.66 -0.1734  0.0504  0.2239  1501.1840  0.148278 -435.302167 -435.292837 -435.291893 -435.336927  33.800 -1725.453967 -1735.596395 -1745.672307 -1603.772442
33094    gdb_33095               CCOc1cc([nH]c1)O       6.30963    0.774360    0.695730   0.9650   75.80 -0.1734  0.0702  0.2435  1594.6136  0.146747 -439.108984 -439.099522 -439.098578 -439.143382  34.490 -1765.105006 -1775.165230 -1785.241142 -1643.556513
33095    gdb_33096               CCOc1c[nH]c(n1)O       4.58926    0.891710    0.753660   1.3028   71.95 -0.1806  0.0572  0.2378  1474.9279  0.135990 -455.183348 -455.174356 -455.173412 -455.217860  32.609 -1663.164914 -1672.630887 -1682.113803 -1548.065331
33096    gdb_33097                  CCOc1cc(oc1)C       6.36879    0.774800    0.699840   0.5851   80.48 -0.1989  0.0300  0.2288  1640.7025  0.158069 -423.056334 -423.047003 -423.046058 -423.090945  33.681 -1880.670828 -1891.702437 -1902.370717 -1752.878621
33097    gdb_33098                  CCOc1coc(n1)C       4.64688    0.881040    0.751020   0.6666   76.42 -0.2051  0.0112  0.2163  1524.1104  0.146533 -439.124288 -439.114976 -439.114032 -439.159668  32.552 -1774.708404 -1784.862754 -1794.938666 -1653.776124
33098    gdb_33099                  CCOc1cc(oc1)N       6.50729    0.780070    0.703280   1.1410   76.79 -0.1781  0.0489  0.2271  1594.6101  0.147176 -439.103226 -439.094045 -439.093101 -439.137407  33.699 -1761.491809 -1771.728363 -1781.804275 -1639.807146
33099    gdb_33100                  CCOc1coc(n1)N       4.78443    0.887740    0.756400   1.8590   72.61 -0.1875  0.0357  0.2231  1480.4775  0.135955 -455.175652 -455.166676 -455.165732 -455.210253  32.426 -1658.335605 -1667.811618 -1677.294534 -1543.291870
33100    gdb_33101        C[NH2+]CC1=COC([O-])=C1       4.81095    0.783910    0.705990   4.4091   75.53 -0.2348 -0.0114  0.2233  1586.8563  0.147606 -439.117313 -439.108502 -439.107558 -439.151590  31.867 -1770.331528 -1780.800261 -1790.876173 -1648.707106
33101    gdb_33102        C[NH2+]CC1=COC([O-])=N1       4.49629    0.851740    0.740380   5.7349   72.03 -0.2140  0.0212  0.2352  1504.8510  0.136973 -455.187047 -455.178421 -455.177477 -455.221046  31.255 -1665.486070 -1675.181711 -1684.664627 -1550.064574
33102    gdb_33103               Cc1cc(c[nH]1)COC       6.27439    0.748810    0.677600   1.0059   84.76 -0.1899  0.0527  0.2425  1693.2204  0.170359 -403.179168 -403.169277 -403.168333 -403.215544  34.828 -1945.479330 -1957.048086 -1968.309990 -1812.057112
33103    gdb_33104               Cc1[nH]cc(n1)COC       6.17348    0.778490    0.700420   2.2880   80.24 -0.2066  0.0394  0.2459  1630.9629  0.159036 -419.243818 -419.234185 -419.233241 -419.279639  33.535 -1837.443616 -1848.285089 -1858.953997 -1710.050504
33104    gdb_33105               COCc1cc([nH]c1)N       6.39746    0.750370    0.679070   1.3010   80.51 -0.1801  0.0591  0.2392  1651.7483  0.159545 -419.223387 -419.213664 -419.212720 -419.259173  34.521 -1824.622980 -1835.407977 -1846.076885 -1697.207905
33105    gdb_33106               COCc1cc([nH]c1)O       6.47653    0.750830    0.678570   0.9739   75.87 -0.1786  0.0675  0.2461  1619.9622  0.146794 -439.102144 -439.092577 -439.091633 -439.138142  33.916 -1760.812844 -1770.807180 -1780.883092 -1640.268365
33106    gdb_33107               COCc1c[nH]c(n1)O       6.36427    0.783210    0.703550   0.9683   71.55 -0.1985  0.0559  0.2545  1556.9581  0.136157 -455.173877 -455.164894 -455.163950 -455.208508  32.051 -1657.221776 -1666.693397 -1676.176313 -1542.196866
33107    gdb_33108                  Cc1cc(co1)COC       6.51082    0.752800    0.683440   1.5545   80.50 -0.2073  0.0288  0.2361  1665.8920  0.158017 -423.049460 -423.039968 -423.039024 -423.084738  33.337 -1876.357332 -1887.287911 -1897.956819 -1748.983672
33108    gdb_33109                  Cc1nc(co1)COC       6.43609    0.779810    0.704750   0.3174   75.97 -0.2275  0.0136  0.2411  1607.4329  0.146556 -439.114995 -439.105637 -439.104692 -439.150363  32.194 -1768.876962 -1779.002448 -1789.077732 -1647.937153
33109    gdb_33110                  COCc1cc(oc1)N       6.64005    0.756770    0.685770   1.9644   76.81 -0.1815  0.0449  0.2263  1621.0239  0.147000 -439.095780 -439.086390 -439.085445 -439.130862  33.363 -1756.819377 -1766.924782 -1777.000066 -1635.700100
33110    gdb_33111                  COCc1coc(n1)N       6.55862    0.786220    0.708780   1.1512   72.20 -0.2030  0.0347  0.2377  1560.8347  0.136019 -455.166146 -455.157155 -455.156210 -455.200639  31.980 -1652.370504 -1661.837105 -1671.319393 -1537.258998
33111    gdb_33112               c1c(c[nH]c1N)CCO       4.74103    0.745850    0.677520   2.2314   79.71 -0.1824  0.0544  0.2368  1645.4048  0.160134 -419.232819 -419.223155 -419.222211 -419.268060  35.033 -1830.541644 -1841.363665 -1852.032573 -1702.784577
33112    gdb_33113                  c1c(coc1N)CCO       4.96338    0.749110    0.682080   1.7500   76.02 -0.1837  0.0400  0.2237  1616.9442  0.147620 -439.105415 -439.096074 -439.095130 -439.140269  33.832 -1762.865426 -1773.001579 -1783.077491 -1641.603077
33113    gdb_33114                c1c(nc(o1)N)CCO       4.64496    0.797480    0.713490   2.9390   71.57 -0.2066  0.0288  0.2354  1540.0233  0.136764 -455.176715 -455.167820 -455.166876 -455.211012  32.411 -1659.002647 -1668.529488 -1678.012404 -1543.768149
33114    gdb_33115        [NH3+]CCC1=COC([O-])=C1       3.47861    0.965820    0.806170   5.5912   74.75 -0.2267 -0.0020  0.2247  1407.1825  0.148130 -439.124222 -439.115491 -439.114547 -439.158354  32.112 -1774.666988 -1785.185921 -1795.261833 -1652.951577
33115    gdb_33116        [NH3+]CCC1=COC([O-])=N1       3.29282    1.098880    0.856770   6.9972   71.18 -0.2019  0.0319  0.2338  1311.2369  0.137948 -455.197332 -455.189048 -455.188104 -455.230587  31.009 -1671.940000 -1681.850249 -1691.333165 -1556.051638
33116    gdb_33117               c1c(c[nH]c1O)CCO       4.80713    0.746330    0.677650   2.0544   75.13 -0.1814  0.0614  0.2428  1614.0896  0.147488 -439.111538 -439.102097 -439.101153 -439.146365  34.373 -1766.707664 -1776.781066 -1786.856978 -1645.428372
33117    gdb_33118             c1c(nc([nH]1)O)CCO       4.48530    0.798220    0.710230   2.6427   71.00 -0.2027  0.0487  0.2515  1535.6214  0.136901 -455.184290 -455.175421 -455.174477 -455.218573  32.477 -1663.756027 -1673.299184 -1682.782100 -1548.512744
33118    gdb_33119                c1c(nc(o1)O)CCO       4.74686    0.794220    0.712480   2.5521   67.06 -0.2238  0.0203  0.2442  1517.0969  0.124283 -475.050968 -475.042327 -475.041383 -475.085119  31.118 -1592.366211 -1601.163887 -1610.053807 -1483.777661
33119    gdb_33120                 Cc1c[nH]cc1CCO       2.99017    0.993210    0.794690   2.4887   82.23 -0.1978  0.0511  0.2490  1451.5997  0.171073 -403.185853 -403.176122 -403.175178 -403.221102  35.354 -1949.674228 -1961.343385 -1972.605289 -1815.544807
33120    gdb_33121                    Cc1cocc1CCO       3.01835    0.990960    0.794320   1.4659   77.68 -0.2160  0.0252  0.2411  1433.5132  0.158703 -423.054376 -423.044939 -423.043995 -423.089473  33.810 -1879.442166 -1890.407258 -1901.076166 -1751.954927
33121    gdb_33122                 CCCc1c[nH]cc1C       2.96003    0.992690    0.793900   1.6737   89.75 -0.1950  0.0540  0.2490  1519.1306  0.194500 -367.264982 -367.255061 -367.254117 -367.300303  36.623 -2135.661621 -2148.989284 -2161.437180 -1988.462442
33122    gdb_33123                 CCCc1c[nH]cc1N       3.09920    1.002180    0.805670   1.8602   86.34 -0.1746  0.0573  0.2319  1478.5178  0.183590 -383.308908 -383.299101 -383.298157 -383.343717  36.607 -2014.621410 -2027.131429 -2038.986329 -1873.478320
33123    gdb_33124                 CCCc1c[nH]cc1O       3.13297    0.999070    0.805870   1.7639   82.24 -0.1855  0.0517  0.2371  1461.3210  0.170881 -403.186793 -403.177096 -403.176152 -403.221752  35.716 -1950.264087 -1961.954579 -1973.216483 -1815.952688
33124    gdb_33125                    CCCc1cocc1C       2.98630    0.990710    0.793590   1.0295   85.11 -0.2130  0.0283  0.2413  1500.8571  0.182181 -387.133831 -387.124210 -387.123266 -387.168983  35.066 -2065.634126 -2078.261490 -2090.116390 -1925.066463
33125    gdb_33126                    CCCc1cocc1N       3.09928    0.990850    0.798280   1.7751   81.87 -0.1931  0.0327  0.2258  1471.9651  0.171408 -403.177725 -403.168304 -403.167359 -403.212379  34.896 -1944.573835 -1956.437520 -1967.698797 -1810.071046
33126    gdb_33127                 CCNc1c[nH]cc1C       3.03023    1.025420    0.778520   1.2771   87.45 -0.1690  0.0612  0.2302  1505.0749  0.182961 -383.305992 -383.296084 -383.295139 -383.340985  36.522 -2012.791593 -2025.238234 -2037.092507 -1871.763966
33127    gdb_33128                 CCNc1c[nH]cc1N       3.11923    1.030780    0.785160   1.1071   83.84 -0.1658  0.0652  0.2311  1470.6164  0.172099 -399.349942 -399.340062 -399.339118 -399.385019  36.284 -1891.766443 -1903.341474 -1914.603378 -1757.168900
33128    gdb_33129                 CCNc1c[nH]cc1O       3.17858    1.040790    0.825120   2.8467   79.09 -0.1836  0.0466  0.2302  1412.0803  0.160256 -419.227410 -419.218166 -419.217221 -419.262152  34.403 -1827.147448 -1838.233022 -1848.901303 -1699.077254
33129    gdb_33130                    CCNc1cocc1C       3.05174    1.023070    0.778480   1.8854   82.84 -0.1873  0.0369  0.2243  1488.3468  0.170855 -403.175647 -403.166167 -403.165223 -403.210329  34.779 -1943.269871 -1955.096533 -1966.358437 -1808.784652
33130    gdb_33131                    CCNc1cocc1N       3.12740    1.021880    0.782610   2.2329   79.44 -0.1809  0.0386  0.2194  1460.3931  0.159665 -419.216833 -419.207277 -419.206333 -419.251849  34.787 -1820.510286 -1831.400077 -1842.068985 -1692.612029
33131    gdb_33132                 CCOc1c[nH]cc1C       3.04605    1.075560    0.806880   2.0968   83.34 -0.1854  0.0570  0.2424  1447.6091  0.170381 -403.183773 -403.173989 -403.173045 -403.218815  35.440 -1948.369009 -1960.004909 -1971.266813 -1814.109694
33132    gdb_33133                 CCOc1c[nH]cc1N       3.19748    1.096570    0.860480   1.4748   79.26 -0.1770  0.0551  0.2321  1366.4820  0.159489 -419.224696 -419.215074 -419.214130 -419.259688  35.188 -1825.444389 -1836.292764 -1846.961672 -1697.531072
33133    gdb_33134                 CCOc1c[nH]cc1O       3.19709    1.075050    0.812730   2.7269   75.52 -0.1841  0.0566  0.2406  1394.8695  0.146980 -439.104697 -439.095215 -439.094270 -439.139383  34.394 -1762.414875 -1772.462549 -1782.537833 -1641.047104
33134    gdb_33135                    CCOc1cocc1C       3.06590    1.074010    0.807410   1.1827   78.80 -0.2044  0.0322  0.2366  1430.1665  0.158348 -423.052572 -423.043259 -423.042315 -423.087192  33.616 -1878.310140 -1889.353043 -1900.021951 -1750.523579
33135    gdb_33136                    CCOc1cocc1N       3.16923    1.078070    0.813470   1.9232   75.37 -0.1909  0.0377  0.2286  1396.2847  0.147525 -439.095617 -439.086476 -439.085531 -439.129877  33.514 -1756.717093 -1766.978748 -1777.054032 -1635.082004
33136    gdb_33137          C[NH2+]CC1=COC=C1[O-]       3.57192    1.066170    0.850120   3.4604   75.45 -0.1978  0.0257  0.2236  1343.5486  0.149071 -439.097899 -439.089467 -439.088523 -439.131153  31.706 -1758.149069 -1768.855627 -1778.931539 -1635.882705
33137    gdb_33138                 Cc1c[nH]cc1COC       3.07033    1.027070    0.780880   0.7257   83.17 -0.1950  0.0565  0.2516  1479.1951  0.170558 -403.176945 -403.167199 -403.166255 -403.212418  34.819 -1944.084378 -1955.744123 -1967.006027 -1810.095519
33138    gdb_33139                 COCc1c[nH]cc1N       3.35318    1.077860    0.852370   1.2867   80.36 -0.1728  0.0523  0.2251  1365.0407  0.160252 -419.223750 -419.214434 -419.213490 -419.257873  34.528 -1824.850765 -1835.891159 -1846.560067 -1696.392143
33139    gdb_33140                 COCc1c[nH]cc1O       3.20590    1.027880    0.786000   1.8550   75.65 -0.1876  0.0551  0.2427  1427.5259  0.146980 -439.098211 -439.088680 -439.087736 -439.133908  33.949 -1758.344851 -1768.361778 -1778.437690 -1637.611492
33140    gdb_33141                    Cc1cocc1COC       3.09507    1.024520    0.781000   1.9827   78.61 -0.2132  0.0298  0.2431  1462.8250  0.158234 -423.045147 -423.035733 -423.034788 -423.080241  33.282 -1873.650885 -1884.630410 -1895.298691 -1746.161764
33141    gdb_33142                    COCc1cocc1N       3.18385    1.027710    0.785710   2.4929   75.26 -0.1954  0.0341  0.2295  1430.2374  0.147483 -439.088494 -439.079268 -439.078324 -439.123282  33.051 -1752.247346 -1762.455663 -1772.531575 -1630.943582
33142    gdb_33143             c1c(c(c[nH]1)N)CCO       2.90263    1.227530    0.926430   1.7187   78.97 -0.1711  0.0551  0.2261  1264.7627  0.160477 -419.231447 -419.221993 -419.221049 -419.266039  35.038 -1829.680702 -1840.634499 -1851.303407 -1701.516381
33143    gdb_33144                c1c(c(co1)N)CCO       3.04433    1.208170    0.908940   2.1188   74.58 -0.1826  0.0334  0.2160  1255.4689  0.148330 -439.100731 -439.091747 -439.090802 -439.134919  33.444 -1759.926174 -1770.286348 -1780.361632 -1638.245904
33144    gdb_33145          [NH3+]CCC1=COC=C1[O-]       3.06708    1.248710    0.934990   4.5845   74.65 -0.1870  0.0352  0.2222  1233.3198  0.149736 -439.107791 -439.099611 -439.098667 -439.140699  31.533 -1764.356388 -1775.221078 -1785.296990 -1641.872906
33145    gdb_33146             c1c(c(c[nH]1)O)CCO       3.00532    1.263600    0.947470   3.1319   75.12 -0.1755  0.0526  0.2280  1222.5755  0.148827 -439.115883 -439.107197 -439.106253 -439.149250  33.215 -1769.434190 -1779.981362 -1790.057274 -1647.238735
33146    gdb_33147                  Cc1ccn(c1)CCO       4.61779    0.779730    0.712710   1.8399   83.35 -0.1976  0.0474  0.2450  1623.2211  0.170887 -403.180369 -403.170670 -403.169725 -403.215883  34.782 -1946.232969 -1957.922206 -1969.183483 -1812.269837
33147    gdb_33148                  Cc1cn(cn1)CCO       4.89965    0.780970    0.715350   3.4710   78.92 -0.2132  0.0347  0.2479  1596.0562  0.159654 -419.242919 -419.233435 -419.232491 -419.278301  33.434 -1836.879485 -1847.814457 -1858.483365 -1709.210897
33148    gdb_33149                  CCCn1ccc(c1)C       4.51564    0.780500    0.712450   1.9603   91.05 -0.1947  0.0506  0.2453  1697.5706  0.194329 -367.260968 -367.251057 -367.250112 -367.296753  36.031 -2133.142799 -2146.476738 -2158.924007 -1986.234785
33149    gdb_33150                  CCCn1ccc(c1)N       4.54615    0.786940    0.715280   1.7649   87.58 -0.1708  0.0530  0.2238  1653.6188  0.183466 -383.304260 -383.294519 -383.293575 -383.339611  35.958 -2011.704748 -2024.256183 -2036.111083 -1870.901768
33150    gdb_33151                  CCCn1ccc(c1)O       4.60047    0.785840    0.714560   1.8340   83.01 -0.1825  0.0481  0.2306  1626.4149  0.170877 -403.182319 -403.172779 -403.171835 -403.217496  35.027 -1947.456611 -1959.245623 -1970.507527 -1813.282009
33151    gdb_33152                  CCCn1cc(nc1)C       4.76676    0.783040    0.714810   3.7815   86.51 -0.2102  0.0381  0.2483  1670.0761  0.183180 -383.323722 -383.314051 -383.313106 -383.359294  34.651 -2023.917328 -2036.512689 -2048.366961 -1883.253028
33152    gdb_33153                  CCCn1cc(nc1)N       4.90437    0.786040    0.716800   3.2836   83.19 -0.1806  0.0398  0.2204  1628.4068  0.172508 -399.371079 -399.361668 -399.360724 -399.406003  34.460 -1905.030100 -1916.899433 -1928.161337 -1770.336548
33153    gdb_33154                  CCCn1cc(nc1)O       4.97265    0.785820    0.717070   3.2934   78.64 -0.1953  0.0332  0.2285  1599.8302  0.160296 -419.252195 -419.243159 -419.242215 -419.286775  33.152 -1842.700259 -1853.916355 -1864.585263 -1714.528408
33154    gdb_33155                  c1cn(cc1N)CCO       4.68882    0.783370    0.714370   2.6724   79.83 -0.1733  0.0497  0.2230  1581.3264  0.159972 -419.223677 -419.214126 -419.213182 -419.258861  34.731 -1824.804957 -1835.697886 -1846.366794 -1697.012122
33155    gdb_33156                  c1c(ncn1CCO)N       5.03472    0.784290    0.717560   2.6601   75.57 -0.1833  0.0365  0.2198  1554.1006  0.148999 -435.290359 -435.281143 -435.280199 -435.325077  33.240 -1718.044341 -1728.258305 -1738.334217 -1596.336460
33156    gdb_33157                  c1cn(cc1O)CCO       4.71950    0.783930    0.714130   1.8557   75.36 -0.1854  0.0448  0.2302  1553.5218  0.147373 -439.101727 -439.092367 -439.091423 -439.136795  33.794 -1760.551173 -1770.675403 -1780.751315 -1639.423111
33157    gdb_33158                  c1c(ncn1CCO)O       5.10878    0.783920    0.717620   2.8982   71.10 -0.1982  0.0298  0.2280  1525.8370  0.136755 -455.171336 -455.162481 -455.161537 -455.205753  31.936 -1655.627276 -1665.179218 -1674.662134 -1540.468079
33158    gdb_33159                    Cc1cccn1CCO       3.02438    1.061070    0.843670   1.9776   82.45 -0.1930  0.0462  0.2392  1387.9141  0.171159 -403.181106 -403.171612 -403.170668 -403.215967  34.573 -1946.695443 -1958.513320 -1969.775224 -1812.322548
33159    gdb_33160                    Cc1cncn1CCO       3.07358    1.057740    0.843630   3.8273   77.77 -0.2123  0.0331  0.2455  1367.2135  0.160011 -419.241406 -419.232097 -419.231153 -419.276227  33.177 -1835.930064 -1846.974850 -1857.643758 -1707.909443
33160    gdb_33161                    Cc1nccn1CCO       3.13540    1.053130    0.844860   3.5114   77.78 -0.2122  0.0339  0.2461  1366.5569  0.159808 -419.243534 -419.234183 -419.233239 -419.278511  33.319 -1837.265403 -1848.283834 -1858.952742 -1709.342674
33161    gdb_33162                    CCCn1cccc1C       2.98610    1.057310    0.840770   2.1484   89.92 -0.1902  0.0486  0.2388  1455.7261  0.194626 -367.261610 -367.251916 -367.250972 -367.296644  35.820 -2133.545660 -2147.015768 -2159.463664 -1986.166386
33162    gdb_33163                    CCCn1cccc1N       3.06593    1.068040    0.856280   1.6058   86.04 -0.1823  0.0545  0.2369  1418.0863  0.183555 -383.306865 -383.297080 -383.296136 -383.342596  35.637 -2013.339409 -2025.863233 -2037.718133 -1872.774883
33163    gdb_33164                    CCCn1cccc1O       3.20479    1.062690    0.855310   1.2730   81.96 -0.1780  0.0620  0.2400  1399.6310  0.171011 -403.186143 -403.176654 -403.175709 -403.221187  34.918 -1949.856206 -1961.677220 -1972.938497 -1815.598145
33164    gdb_33165                    CCCn1ccnc1C       3.09229    1.049670    0.842000   3.9162   85.17 -0.2093  0.0365  0.2458  1434.7555  0.183300 -383.324262 -383.314712 -383.313768 -383.359430  34.559 -2024.256183 -2036.927472 -2048.782372 -1883.338369
33165    gdb_33166                    CCCn1ccnc1O       3.29927    1.053850    0.855320   2.6216   77.29 -0.1994  0.0510  0.2504  1381.5427  0.160398 -419.255800 -419.246756 -419.245812 -419.290565  33.056 -1844.962429 -1856.173505 -1866.842413 -1716.906667
33166    gdb_33167                    CCCn1cncc1C       3.03757    1.053980    0.840810   4.2061   85.15 -0.2094  0.0360  0.2454  1434.8293  0.183488 -383.322161 -383.312644 -383.311700 -383.357207  34.421 -2022.937786 -2035.629783 -2047.484683 -1881.943417
33167    gdb_33168                    CCCn1cncc1O       3.27909    1.060670    0.856400   3.3881   77.53 -0.1974  0.0468  0.2443  1376.4952  0.160001 -419.244967 -419.235758 -419.234813 -419.279632  33.383 -1838.164624 -1849.272161 -1859.940441 -1710.046111
33168    gdb_33169                c1cc(n(c1)CCO)N       2.80402    1.323050    1.019780   3.5910   78.80 -0.1808  0.0508  0.2316  1198.6938  0.160444 -419.227728 -419.218560 -419.217616 -419.261879  34.115 -1827.346996 -1838.480261 -1849.149169 -1698.905944
33169    gdb_33170                c1cc(n(c1)CCO)O       3.23959    1.060930    0.854080   2.0224   74.38 -0.1830  0.0570  0.2400  1335.9848  0.147714 -439.106001 -439.096784 -439.095840 -439.140769  33.606 -1763.233147 -1773.447111 -1783.523023 -1641.916832
33170    gdb_33171                c1cn(c(n1)O)CCO       3.33820    1.052340    0.854250   1.8886   69.80 -0.2043  0.0462  0.2506  1317.0186  0.137107 -455.175253 -455.166504 -455.165560 -455.209638  31.739 -1658.085228 -1667.703686 -1677.186602 -1542.905952
33171    gdb_33172                c1c(n(cn1)CCO)O       3.31464    1.058010    0.854690   3.5972   70.06 -0.2025  0.0416  0.2441  1313.6318  0.136620 -455.164423 -455.155464 -455.154520 -455.198885  32.111 -1651.289306 -1660.775987 -1670.258903 -1536.158347
33172    gdb_33173                CCCn1cc[nH]c1=O       3.33361    1.038800    0.845020   3.4088   77.65 -0.1890  0.0411  0.2301  1394.1977  0.160162 -419.273227 -419.264060 -419.263116 -419.308487  33.271 -1855.898028 -1867.031920 -1877.700828 -1728.152883
33173    gdb_33174                  CCCN1C=COC1=N       3.41638    1.041770    0.854570   3.0103   78.66 -0.1876  0.0312  0.2188  1382.5298  0.159627 -419.234948 -419.225915 -419.224971 -419.269836  33.024 -1831.877611 -1843.095589 -1853.764497 -1703.899033
33174    gdb_33175                   CCCn1ccoc1=O       3.42100    1.031220    0.844680   4.6208   73.64 -0.2122  0.0233  0.2355  1378.7142  0.147842 -439.144241 -439.135431 -439.134487 -439.179185  31.654 -1787.229091 -1797.698451 -1807.774363 -1666.023217
33175    gdb_33176            c1cn(c(=O)[nH]1)CCO       2.77575    1.322030    1.002210   2.9799   70.20 -0.1956  0.0307  0.2264  1173.9609  0.137147 -455.195209 -455.186549 -455.185605 -455.229308  31.715 -1670.607798 -1680.282104 -1689.765020 -1555.249054
33176    gdb_33177                  OCCN1C=COC1=N       2.96662    1.264940    0.951960   2.9887   71.65 -0.1851  0.0355  0.2206  1209.3493  0.136332 -455.156790 -455.148116 -455.147171 -455.191206  31.608 -1646.499530 -1656.165051 -1665.647339 -1531.339706
33177    gdb_33178                 c1coc(=O)n1CCO       3.02880    1.258090    0.946350   4.6681   66.49 -0.2095  0.0284  0.2378  1193.8239  0.124661 -475.066217 -475.057843 -475.056899 -475.100151  30.186 -1601.935096 -1610.900317 -1619.790237 -1493.210376
33178    gdb_33179                CCCN=c1[nH]cco1       5.05460    0.783230    0.717590   3.0733   81.18 -0.1866  0.0310  0.2176  1615.3337  0.158974 -419.228010 -419.218566 -419.217622 -419.264161  33.590 -1827.523954 -1838.484026 -1849.152934 -1700.337919
33179    gdb_33180                   CCCN=c1occo1       5.90789    0.736220    0.675710   3.0109   77.02 -0.2155  0.0162  0.2316  1672.6353  0.146841 -439.098573 -439.089630 -439.088686 -439.134597  31.768 -1758.572010 -1768.957911 -1779.033823 -1638.043846
33180    gdb_33181              c1coc(=NCCO)[nH]1       5.56075    0.803510    0.720610   5.2312   74.15 -0.1987  0.0217  0.2204  1521.0142  0.136160 -455.153535 -455.144710 -455.143766 -455.188610  31.659 -1644.456988 -1654.027755 -1663.510671 -1529.710692
33181    gdb_33182                 c1coc(=NCCO)o1       5.65111    0.810610    0.724590   5.0675   69.69 -0.2260  0.0072  0.2332  1497.0697  0.124114 -475.023191 -475.014880 -475.013936 -475.057744  29.837 -1574.935893 -1583.940648 -1592.830568 -1466.599602
33182    gdb_33183                 CCCCc1ccc[nH]1       5.09968    0.657860    0.629340   1.8786   90.30 -0.1930  0.0492  0.2422  1868.5873  0.195354 -367.262402 -367.252812 -367.251867 -367.298061  35.374 -2134.042647 -2147.578016 -2160.025285 -1987.055567
33183    gdb_33184                    CCCCc1ccco1       5.20717    0.674590    0.639420   0.4795   86.42 -0.2113  0.0240  0.2354  1822.9271  0.182886 -387.132890 -387.123599 -387.122654 -387.168191  33.915 -2065.043640 -2077.878082 -2089.732354 -1924.569475
33184    gdb_33185                 CCCCc1cnc[nH]1       5.33256    0.654700    0.626330   3.8589   85.74 -0.2134  0.0351  0.2485  1845.9617  0.184156 -383.321916 -383.312550 -383.311606 -383.357457  33.914 -2022.784047 -2035.570798 -2047.425698 -1882.100294
33185    gdb_33186                    CCCCc1cnco1       5.41908    0.670250    0.637650   2.2300   81.95 -0.2344  0.0075  0.2419  1800.4914  0.171738 -403.193586 -403.184507 -403.183563 -403.228701  32.555 -1954.526755 -1966.605048 -1977.866952 -1820.313248
33186    gdb_33187                 CCCCc1[nH]ccn1       5.16894    0.666510    0.647500   3.3842   85.89 -0.2130  0.0369  0.2499  1819.5661  0.184144 -383.324199 -383.314838 -383.313894 -383.359895  33.982 -2024.216650 -2037.006538 -2048.861438 -1883.630161
33187    gdb_33188                    CCCCc1ncco1       5.33786    0.684740    0.651710   1.4179   81.90 -0.2351  0.0092  0.2443  1778.4793  0.171615 -403.195347 -403.186231 -403.185287 -403.230722  32.660 -1955.631799 -1967.686874 -1978.948778 -1821.581443
33188    gdb_33189                 CCCNc1ccc[nH]1       5.44614    0.680110    0.652550   1.5574   86.96 -0.1847  0.0542  0.2389  1799.1340  0.184059 -383.301999 -383.292516 -383.291572 -383.337621  34.821 -2010.285950 -2022.999282 -2034.854182 -1869.653025
33189    gdb_33190                    CCCNc1ccco1       5.89226    0.708780    0.649960   1.5659   84.33 -0.1780  0.0406  0.2186  1756.1497  0.171427 -403.174424 -403.165144 -403.164200 -403.209780  33.771 -1942.502428 -1954.454592 -1965.716496 -1808.440150
33190    gdb_33191                    CCCNc1cnco1       6.15232    0.702110    0.648490   3.2711   80.02 -0.1967  0.0220  0.2188  1735.1519  0.160217 -419.234646 -419.225573 -419.224628 -419.269907  32.387 -1831.688103 -1842.880981 -1853.549262 -1703.943586
33191    gdb_33192                    CCCNc1ncco1       6.38549    0.705150    0.645160   1.8865   79.51 -0.1981  0.0335  0.2316  1741.8701  0.160119 -419.243903 -419.234783 -419.233839 -419.279206  32.640 -1837.496954 -1848.660339 -1859.329247 -1709.778792
33192    gdb_33193                 CCCOc1ccc[nH]1       4.36977    0.845540    0.755470   1.3165   82.10 -0.1775  0.0640  0.2415  1556.4202  0.171631 -403.179714 -403.170525 -403.169581 -403.214514  34.043 -1945.821950 -1957.831218 -1969.093122 -1811.410778
33193    gdb_33194                    CCCOc1ccco1       6.13826    0.742270    0.670470   1.1869   79.65 -0.1911  0.0386  0.2297  1688.2941  0.158727 -423.051025 -423.041883 -423.040939 -423.086834  32.682 -1877.339383 -1888.489591 -1899.158499 -1750.298931
33194    gdb_33195                 CCCOc1cnc[nH]1       6.36983    0.711510    0.647770   3.5123   78.57 -0.1977  0.0467  0.2445  1726.3039  0.160227 -419.239826 -419.230766 -419.229822 -419.274680  32.584 -1834.938600 -1846.139636 -1856.808544 -1706.938687
33195    gdb_33196                    CCCOc1cnco1       6.24925    0.725750    0.674040   3.0353   75.34 -0.2212  0.0124  0.2336  1672.1113  0.147516 -439.109952 -439.101026 -439.100082 -439.145605  31.209 -1765.712435 -1776.109004 -1786.184916 -1644.951465
33196    gdb_33197                 CCCOc1[nH]ccn1       6.37519    0.731410    0.664240   2.2785   78.62 -0.1988  0.0533  0.2520  1699.6911  0.160234 -419.249343 -419.240259 -419.239315 -419.284247  32.692 -1840.910603 -1852.096579 -1862.765487 -1712.942065
33197    gdb_33198                    CCCOc1ncco1       6.54108    0.738330    0.671750   0.5807   74.75 -0.2198  0.0260  0.2458  1668.5487  0.147949 -439.119527 -439.110764 -439.109820 -439.154183  31.119 -1771.720833 -1782.219686 -1792.295598 -1650.334237
33198    gdb_33199                    CCNCc1ncco1       5.40968    0.734150    0.681360   1.9766   78.81 -0.2270  0.0046  0.2316  1682.6061  0.160278 -419.229996 -419.221029 -419.220085 -419.265092  31.875 -1828.770186 -1840.029580 -1850.698489 -1700.922130
33199    gdb_33200                 CCOCc1ccc[nH]1       5.19974    0.757520    0.684040   2.0226   84.01 -0.1962  0.0439  0.2401  1679.0309  0.171528 -403.180360 -403.171105 -403.170161 -403.215584  33.507 -1946.227321 -1958.195173 -1969.457077 -1812.082212
33200    gdb_33201                    CCOCc1ccco1       5.12573    0.735420    0.702550   0.9916   80.51 -0.2213  0.0128  0.2341  1668.2665  0.158796 -423.047044 -423.037989 -423.037045 -423.082338  32.191 -1874.841270 -1886.046070 -1896.714978 -1747.477651
33201    gdb_33202                 CCOCc1cnc[nH]1       5.65734    0.735510    0.659680   4.5916   79.06 -0.2145  0.0339  0.2484  1692.4545  0.159910 -419.235272 -419.226053 -419.225109 -419.271316  32.302 -1832.080924 -1843.182186 -1853.851094 -1704.827746
33202    gdb_33203                    CCOCc1cnco1       5.83927    0.738890    0.664070   2.9013   75.01 -0.2357  0.0064  0.2420  1666.2776  0.147357 -439.106800 -439.097814 -439.096870 -439.142521  30.998 -1763.734526 -1774.093445 -1784.169357 -1643.016227
33203    gdb_33204                 CCOCc1[nH]ccn1       5.44213    0.779390    0.692430   3.3706   78.82 -0.2129  0.0395  0.2524  1630.4655  0.160111 -419.242144 -419.233018 -419.232074 -419.277814  32.231 -1836.393166 -1847.552786 -1858.221694 -1708.905300
33204    gdb_33205                    CCOCc1ncco1       3.77785    0.890050    0.872090   0.9169   74.48 -0.2457 -0.0050  0.2406  1422.8983  0.147721 -439.108379 -439.099554 -439.098610 -439.144019  30.918 -1764.725363 -1775.185310 -1785.261222 -1643.956236
33205    gdb_33206                 COCCc1ccc[nH]1       5.43930    0.681700    0.654080   1.9361   83.46 -0.1975  0.0456  0.2431  1757.0018  0.171591 -403.175674 -403.166321 -403.165377 -403.211176  33.571 -1943.286814 -1955.193170 -1966.455074 -1809.316152
33206    gdb_33207                    COCCc1ccco1       5.60314    0.699490    0.662550   0.9751   79.57 -0.2160  0.0199  0.2359  1714.4152  0.159095 -423.045711 -423.036645 -423.035701 -423.080925  32.134 -1874.004800 -1885.202698 -1895.871606 -1746.590980
33207    gdb_33208                 COCCc1cnc[nH]1       5.70433    0.678650    0.651070   3.6871   78.97 -0.2180  0.0314  0.2494  1734.1235  0.160389 -419.234815 -419.225695 -419.224751 -419.270175  32.113 -1831.794152 -1842.957537 -1853.626445 -1704.111759
33208    gdb_33209                    COCCc1cnco1       5.85964    0.694390    0.660270   1.9907   75.15 -0.2392  0.0033  0.2426  1692.9283  0.147868 -439.106148 -439.097263 -439.096319 -439.141279  30.806 -1763.325390 -1773.747687 -1783.823599 -1642.236861
33209    gdb_33210                 COCCc1[nH]ccn1       5.97615    0.699050    0.648310   2.7054   79.11 -0.2172  0.0349  0.2521  1724.1895  0.160307 -419.237378 -419.228232 -419.227288 -419.273326  32.195 -1833.402458 -1844.549528 -1855.218436 -1706.089039
33210    gdb_33211                    COCCc1ncco1       6.41934    0.705290    0.643150   0.5643   74.79 -0.2388  0.0066  0.2453  1703.7173  0.147561 -439.108061 -439.099094 -439.098149 -439.143703  30.980 -1764.525815 -1774.896656 -1784.971941 -1643.757943
33211    gdb_33212               c1cc([nH]c1)CCCO       5.30777    0.655540    0.623300   2.2967   82.93 -0.1943  0.0478  0.2422  1798.1698  0.171902 -403.182112 -403.172727 -403.171783 -403.217627  34.103 -1947.326717 -1959.212992 -1970.474896 -1813.364213
33212    gdb_33213                  c1cc(oc1)CCCO       5.38720    0.670890    0.635900   1.5804   79.03 -0.2129  0.0229  0.2357  1752.0161  0.159385 -423.052422 -423.043316 -423.042372 -423.087653  32.666 -1878.216013 -1889.388811 -1900.057719 -1750.812861
33213    gdb_33214               c1c([nH]cn1)CCCO       5.55130    0.652400    0.620700   4.2163   78.40 -0.2149  0.0339  0.2488  1774.7708  0.160726 -419.241518 -419.232373 -419.231429 -419.276817  32.634 -1836.000345 -1847.148043 -1857.816951 -1708.279673
33214    gdb_33215                  c1c(ocn1)CCCO       5.61689    0.666640    0.633880   3.0248   74.58 -0.2361  0.0063  0.2424  1729.5242  0.148205 -439.113012 -439.104106 -439.103162 -439.148079  31.316 -1767.632612 -1778.041731 -1788.117643 -1646.503922
33215    gdb_33216               c1cnc([nH]1)CCCO       5.34642    0.658430    0.638880   2.3018   78.38 -0.2163  0.0333  0.2497  1755.7207  0.160850 -419.244477 -419.235385 -419.234440 -419.279997  32.651 -1837.857144 -1849.038100 -1859.706380 -1710.275152
33216    gdb_33217                  c1coc(n1)CCCO       5.54469    0.681860    0.647040   1.5734   74.52 -0.2367  0.0079  0.2445  1707.9719  0.148092 -439.114807 -439.105871 -439.104927 -439.150079  31.420 -1768.758991 -1779.149285 -1789.225197 -1647.758940
33217    gdb_33218               c1cc([nH]c1)NCCO       5.47268    0.741900    0.696440   1.8801   79.65 -0.1876  0.0505  0.2381  1618.9292  0.161115 -419.222930 -419.213850 -419.212905 -419.258346  33.253 -1824.336208 -1835.524693 -1846.192974 -1696.688955
33218    gdb_33219                  c1cc(oc1)NCCO       5.53426    0.787440    0.705580   2.3189   77.14 -0.1753  0.0429  0.2182  1564.2421  0.148327 -439.097110 -439.088280 -439.087336 -439.131760  32.204 -1757.653964 -1768.110774 -1778.186686 -1636.263603
33219    gdb_33220                  c1c(ocn1)NCCO       5.72545    0.783250    0.705200   4.3339   72.85 -0.1938  0.0244  0.2182  1540.3488  0.137143 -455.157375 -455.148765 -455.147821 -455.191899  30.798 -1646.866623 -1656.572304 -1666.055220 -1531.774569
33220    gdb_33221                  c1coc(n1)NCCO       5.63754    0.796810    0.714390   2.5010   72.37 -0.1962  0.0353  0.2315  1532.2483  0.137106 -455.166485 -455.157870 -455.156926 -455.200842  30.989 -1652.583230 -1662.285774 -1671.768690 -1537.386382
33221    gdb_33222               c1cc([nH]c1)OCCO       5.30589    0.796180    0.725740   1.3045   75.33 -0.1864  0.0562  0.2427  1541.1649  0.148317 -439.103235 -439.094388 -439.093444 -439.137842  32.488 -1761.497457 -1771.943599 -1782.019511 -1640.080113
33222    gdb_33223                  c1cc(oc1)OCCO       5.36815    0.829260    0.741370   1.2648   71.88 -0.2052  0.0259  0.2311  1489.6583  0.135729 -458.972786 -458.964170 -458.963226 -459.008383  30.928 -1691.910474 -1701.613018 -1711.095934 -1577.851928
33223    gdb_33224               c1c([nH]cn1)OCCO       5.49411    0.792060    0.725780   2.7271   71.08 -0.2060  0.0394  0.2454  1517.5258  0.137114 -455.160982 -455.152390 -455.151445 -455.195449  30.982 -1649.130048 -1658.847024 -1668.329313 -1534.002226
33224    gdb_33225                  c1c(ocn1)OCCO       5.60678    0.818070    0.735410   2.0001   67.64 -0.2308  0.0049  0.2357  1474.8799  0.124508 -475.031278 -475.022888 -475.021943 -475.066298  29.537 -1580.010559 -1588.965740 -1597.855032 -1471.967314
33225    gdb_33226               c1cnc([nH]1)OCCO       5.46345    0.817590    0.745400   2.7606   71.00 -0.2070  0.0456  0.2525  1491.8299  0.137121 -455.170606 -455.161995 -455.161051 -455.205152  31.093 -1655.169194 -1664.874248 -1674.357164 -1540.090946
33226    gdb_33227                  c1coc(n1)OCCO       5.53866    0.829680    0.755270   1.3488   67.18 -0.2277  0.0186  0.2463  1460.5359  0.124846 -475.040730 -475.032459 -475.031514 -475.074934  29.500 -1585.941774 -1594.971628 -1603.860921 -1477.386482
33227    gdb_33228                 CCCCc1cc[nH]c1       5.13114    0.643870    0.617590   1.7856   89.65 -0.1985  0.0517  0.2502  1892.9543  0.195333 -367.260395 -367.250791 -367.249847 -367.296060  35.466 -2132.783237 -2146.309821 -2158.757717 -1985.799921
33228    gdb_33229                 CCCCc1c[nH]cn1       5.28900    0.663340    0.631340   3.3169   85.73 -0.2156  0.0367  0.2523  1836.0169  0.184097 -383.322857 -383.313527 -383.312583 -383.358166  34.028 -2023.374533 -2036.183874 -2048.038774 -1882.545198
33229    gdb_33230                    CCCCc1ccoc1       5.26716    0.641950    0.614520   0.8701   85.19 -0.2178  0.0243  0.2421  1874.1052  0.182894 -387.128486 -387.119162 -387.118218 -387.163991  33.951 -2062.280091 -2075.093824 -2086.948724 -1921.933938
33230    gdb_33231                    CCCCc1cocn1       5.39996    0.660240    0.629570   1.1987   81.26 -0.2382  0.0073  0.2455  1817.3625  0.171690 -403.192067 -403.182992 -403.182048 -403.227173  32.631 -1953.573569 -1965.654372 -1976.916276 -1819.354414
33231    gdb_33232                 CCCNc1cc[nH]c1       5.92630    0.680650    0.618890   1.3301   86.87 -0.1696  0.0580  0.2276  1828.0646  0.183832 -383.300429 -383.290892 -383.289948 -383.335418  35.413 -2009.300761 -2021.980208 -2033.835108 -1868.270623
33232    gdb_33233                 CCCNc1c[nH]cn1       6.17542    0.687470    0.628590   2.6948   82.98 -0.1777  0.0423  0.2200  1788.5029  0.172572 -399.366717 -399.357416 -399.356472 -399.401722  33.946 -1902.292906 -1914.231265 -1925.493169 -1767.650182
33233    gdb_33234                    CCCNc1ccoc1       6.03903    0.679000    0.618460   1.8502   82.51 -0.1885  0.0321  0.2206  1808.1059  0.171556 -403.169372 -403.160202 -403.159258 -403.204138  33.747 -1939.332252 -1951.353442 -1962.615346 -1804.899744
33234    gdb_33235                    CCCNc1cocn1       6.32343    0.684310    0.626490   1.7741   78.60 -0.1970  0.0147  0.2117  1771.7955  0.160183 -419.236471 -419.227437 -419.226493 -419.271339  32.516 -1832.833307 -1844.050658 -1854.719566 -1704.842179
33235    gdb_33236                 CCCOc1cc[nH]c1       6.09103    0.707210    0.641230   2.2326   82.67 -0.1872  0.0529  0.2401  1760.9280  0.171375 -403.177910 -403.168612 -403.167668 -403.212696  34.194 -1944.689924 -1956.630793 -1967.892697 -1810.269966
33236    gdb_33237                 CCCOc1c[nH]cn1       6.33795    0.724210    0.657890   2.4147   79.22 -0.1933  0.0342  0.2275  1708.3559  0.160129 -419.243940 -419.234858 -419.233914 -419.278940  32.693 -1837.520172 -1848.707402 -1859.376310 -1709.611875
33237    gdb_33238                    CCCOc1ccoc1       6.18918    0.706200    0.641470   1.1903   78.35 -0.2071  0.0265  0.2336  1739.8695  0.159135 -423.045852 -423.036931 -423.035987 -423.080407  32.473 -1874.093279 -1885.382166 -1896.051074 -1746.265931
33238    gdb_33239                    CCCOc1cocn1       6.49162    0.719560    0.655670   0.3479   74.96 -0.2142  0.0050  0.2191  1691.4219  0.147673 -439.111572 -439.102723 -439.101778 -439.146575  31.271 -1766.728999 -1777.173886 -1787.249171 -1645.560149
33239    gdb_33240                 CCOCc1cc[nH]c1       5.42385    0.735240    0.655430   0.8735   82.85 -0.1981  0.0539  0.2520  1721.3319  0.171181 -403.177314 -403.167869 -403.166924 -403.213584  33.800 -1944.315929 -1956.164554 -1967.425830 -1810.827194
33240    gdb_33241                 CCOCc1c[nH]cn1       5.62672    0.743590    0.664980   2.4573   78.65 -0.2156  0.0377  0.2533  1681.9676  0.159908 -419.239302 -419.230128 -419.229184 -419.274893  32.403 -1834.609785 -1845.739285 -1856.408193 -1707.072346
33241    gdb_33242                    CCOCc1ccoc1       5.49299    0.734800    0.656080   1.6877   78.53 -0.2178  0.0257  0.2435  1700.1545  0.158769 -423.044847 -423.035728 -423.034784 -423.080317  32.297 -1873.462632 -1884.627273 -1895.296181 -1746.209455
33242    gdb_33243                    CCOCc1cocn1       5.70712    0.741700    0.664580   1.1539   74.33 -0.2385  0.0076  0.2461  1663.0907  0.147450 -439.107887 -439.098969 -439.098024 -439.143159  31.034 -1764.416629 -1774.818218 -1784.893502 -1643.416578
33243    gdb_33244                 COCCc1cc[nH]c1       5.49225    0.669410    0.640370   2.3932   82.86 -0.2025  0.0478  0.2503  1778.8527  0.171637 -403.174029 -403.164699 -403.163755 -403.209420  33.625 -1942.254562 -1954.175350 -1965.437254 -1808.214247
33244    gdb_33245                 COCCc1c[nH]cn1       5.70043    0.689290    0.653560   3.6738   78.91 -0.2201  0.0328  0.2529  1725.4490  0.160333 -419.236188 -419.227090 -419.226146 -419.271409  32.229 -1832.655722 -1843.832913 -1854.501821 -1704.886105
33245    gdb_33246                    COCCc1ccoc1       5.64911    0.666330    0.637370   1.0879   78.45 -0.2218  0.0202  0.2419  1761.0924  0.159222 -423.041588 -423.032549 -423.031605 -423.076736  32.116 -1871.417581 -1882.632422 -1893.301330 -1743.962345
33246    gdb_33247                    COCCc1cocn1       5.84661    0.685050    0.650960   1.3189   74.49 -0.2427  0.0032  0.2459  1708.5441  0.147863 -439.104946 -439.096081 -439.095136 -439.140033  30.863 -1762.571125 -1773.005972 -1783.081256 -1641.454985
33247    gdb_33248                 c1c[nH]cc1CCCO       5.32009    0.639840    0.612740   1.8443   82.30 -0.1997  0.0509  0.2506  1822.6656  0.171915 -403.180190 -403.170804 -403.169860 -403.215658  34.193 -1946.120645 -1958.006293 -1969.268197 -1812.128648
33248    gdb_33249               c1c(nc[nH]1)CCCO       5.45965    0.658490    0.628570   3.2612   78.36 -0.2172  0.0357  0.2529  1765.0147  0.160610 -419.242559 -419.233417 -419.232472 -419.277804  32.781 -1836.653582 -1847.803162 -1858.471442 -1708.899025
33249    gdb_33250                    c1cocc1CCCO       5.46437    0.638140    0.609750   1.7939   77.87 -0.2191  0.0234  0.2425  1803.3298  0.159435 -423.048160 -423.039038 -423.038094 -423.083523  32.688 -1875.541570 -1886.704327 -1897.373235 -1748.221249
33250    gdb_33251                  c1c(nco1)CCCO       6.08638    0.655960    0.598710   1.0888   73.32 -0.2390  0.0081  0.2470  1773.1497  0.148041 -439.111324 -439.102384 -439.101440 -439.146528  31.432 -1766.573377 -1776.961161 -1787.037073 -1645.530656
33251    gdb_33252                 c1c[nH]cc1NCCO       5.34145    0.753490    0.683880   1.2639   79.78 -0.1676  0.0596  0.2272  1623.5070  0.160720 -419.222533 -419.213418 -419.212474 -419.257003  33.855 -1824.087087 -1835.253609 -1845.922518 -1695.846210
33252    gdb_33253               c1c(nc[nH]1)NCCO       4.27737    0.876110    0.819230   3.7617   74.85 -0.1915  0.0318  0.2233  1417.1278  0.150061 -435.289551 -435.280970 -435.280026 -435.323692  31.879 -1717.537314 -1728.149746 -1738.225658 -1595.467360
33253    gdb_33254                    c1cocc1NCCO       5.45616    0.752010    0.683550   2.6878   75.41 -0.1865  0.0341  0.2205  1602.5471  0.148479 -439.091613 -439.082882 -439.081938 -439.125833  32.144 -1754.204547 -1764.723480 -1774.799392 -1632.544357
33254    gdb_33255                  c1c(nco1)NCCO       5.57832    0.767990    0.695700   2.6169   71.54 -0.1954  0.0167  0.2121  1559.8949  0.137110 -455.158308 -455.149726 -455.148781 -455.192546  30.897 -1647.452088 -1657.175340 -1666.657629 -1532.180568
33255    gdb_33256                 c1c[nH]cc1OCCO       5.32066    0.787420    0.718140   3.3585   75.12 -0.1959  0.0459  0.2418  1549.3172  0.148430 -439.100547 -439.091773 -439.090829 -439.134889  32.445 -1759.810712 -1770.302663 -1780.378575 -1638.227079
33256    gdb_33257               c1c(nc[nH]1)OCCO       5.49377    0.808890    0.736750   4.1111   71.50 -0.2029  0.0270  0.2298  1499.5877  0.137232 -455.166298 -455.157761 -455.156817 -455.200778  30.949 -1652.465885 -1662.217375 -1671.700291 -1537.346222
33257    gdb_33258                    c1cocc1OCCO       5.43788    0.782270    0.716100   1.0602   70.85 -0.2154  0.0194  0.2348  1533.0859  0.136074 -458.967788 -458.959350 -458.958406 -459.001941  30.813 -1688.774184 -1698.588424 -1708.071340 -1573.809515
33258    gdb_33259                  c1c(nco1)OCCO       5.60691    0.801910    0.733040   1.5514   67.30 -0.2236 -0.0022  0.2215  1485.5425  0.124679 -475.033293 -475.024961 -475.024017 -475.067808  29.594 -1581.274989 -1590.266566 -1599.156486 -1472.914853
33259    gdb_33260                    CCCCn1cccc1       5.03433    0.677200    0.658210   2.2289   89.45 -0.1988  0.0478  0.2466  1813.8303  0.195119 -367.255926 -367.246372 -367.245428 -367.292274  34.856 -2129.978899 -2143.536859 -2155.984755 -1983.424172
33260    gdb_33261                    CCCCn1ccnc1       5.29699    0.674370    0.652500   4.2050   84.81 -0.2190  0.0345  0.2535  1794.3731  0.184186 -383.315517 -383.306261 -383.305316 -383.351021  33.386 -2018.768617 -2031.624393 -2043.478666 -1878.061646
33261    gdb_33262                    COCCn1cccc1       5.40510    0.706410    0.682020   1.8711   82.61 -0.2024  0.0443  0.2467  1702.8093  0.171454 -403.167823 -403.158570 -403.157626 -403.203350  33.059 -1938.360241 -1950.329347 -1961.591251 -1804.405267
33262    gdb_33263                    COCCn1ccnc1       5.69584    0.702090    0.677240   3.7775   78.05 -0.2227  0.0306  0.2532  1683.6025  0.160292 -419.227264 -419.218197 -419.217253 -419.262729  31.662 -1827.055832 -1838.252475 -1848.921383 -1699.439327
33263    gdb_33264                  c1ccn(c1)CCCO       5.18982    0.673670    0.654870   3.1191   82.16 -0.1999  0.0459  0.2458  1743.4420  0.171684 -403.174780 -403.165457 -403.164513 -403.210657  33.583 -1942.725821 -1954.651002 -1965.912906 -1808.990475
33264    gdb_33265                  c1cn(cn1)CCCO       5.49578    0.670890    0.647430   4.9406   77.57 -0.2202  0.0329  0.2531  1725.0650  0.160698 -419.234285 -419.225226 -419.224282 -419.269703  32.123 -1831.461573 -1842.663236 -1853.332144 -1703.815574
33265    gdb_33266                 C#CC#CC#CC1CC1      13.22889    0.454880    0.454240   2.0624  120.36 -0.2228 -0.0462  0.1766  2326.1665  0.111163 -346.272520 -346.263566 -346.262622 -346.306937  32.359 -1662.857434 -1670.572658 -1678.869582 -1562.197461
33266    gdb_33267                 C#CC#CC#CC1CN1      13.92863    0.454640    0.454440   1.0730  116.68 -0.2292 -0.0561  0.1731  2288.7630  0.099871 -362.310030 -362.301205 -362.300260 -362.344358  31.430 -1537.791126 -1544.698117 -1552.401418 -1443.452678
33267    gdb_33268                 C#CC#CC#CC1CO1      15.36270    0.449320    0.448970   1.6834  110.84 -0.2384 -0.0614  0.1770  2285.8734  0.086960 -382.187235 -382.178517 -382.177573 -382.221523  30.624 -1473.007096 -1479.092679 -1486.203611 -1385.381112
33268    gdb_33269                 C1CC1C#CC#CC#N      13.17997    0.452680    0.452130   7.0227  110.30 -0.2524 -0.0715  0.1809  2291.0225  0.101011 -362.371600 -362.363063 -362.362119 -362.405863  30.038 -1576.426855 -1583.514569 -1591.218497 -1482.047619
33269    gdb_33270                 N#CC#CC#CC1CN1      13.89442    0.452230    0.452080   5.0818  106.66 -0.2564 -0.0816  0.1748  2254.8704  0.089684 -378.407885 -378.399466 -378.398522 -378.442075  29.128 -1450.591848 -1456.864427 -1463.975359 -1362.544177
33270    gdb_33271                 N#CC#CC#CC1CO1      15.28294    0.447120    0.446810   5.3785  100.38 -0.2701 -0.0869  0.1832  2251.2195  0.076743 -398.284391 -398.276068 -398.275124 -398.318526  28.373 -1385.369190 -1390.813458 -1397.331394 -1304.024570
33271    gdb_33272                C#CC#CC(C#C)C#C       2.70884    0.848670    0.669550   0.3154   91.17 -0.2530 -0.0250  0.2279  1586.8488  0.084518 -345.011408 -345.001944 -345.001000 -345.046084  34.123 -1499.349924 -1504.968012 -1512.078944 -1412.223437
33272    gdb_33273                C#CC(C#C)C#CC#N       2.69640    0.849600    0.669500   4.5441   83.64 -0.2875 -0.0523  0.2352  1554.4065  0.074352 -361.110225 -361.101150 -361.100206 -361.144774  31.804 -1412.754310 -1417.727319 -1424.245255 -1331.925503
33273    gdb_33274               C#CC#CC1(CC1)C#C       3.31976    0.839100    0.706810   1.3751   97.18 -0.2313 -0.0198  0.2116  1553.2744  0.109214 -346.250450 -346.241288 -346.240344 -346.284508  34.162 -1649.008311 -1656.593012 -1664.889936 -1548.123061
33274    gdb_33275               C#CC#CC1(CC1)C#N       3.40153    0.834400    0.707040   4.0937   91.33 -0.2499 -0.0362  0.2137  1529.2204  0.099050 -362.356233 -362.347462 -362.346518 -362.390115  31.930 -1566.783924 -1573.724801 -1581.428729 -1472.165607
33275    gdb_33276               C#CC#CC1(CN1)C#C       3.33361    0.847490    0.709840   1.3395   93.96 -0.2382 -0.0319  0.2062  1525.4811  0.097869 -362.286928 -362.277925 -362.276981 -362.320905  33.175 -1523.294413 -1530.089708 -1537.793636 -1428.735709
33276    gdb_33277               C#CC#CC1(CN1)C#N       3.41449    0.842710    0.710030   4.8736   88.12 -0.2570 -0.0492  0.2078  1501.9686  0.087588 -378.391085 -378.382453 -378.381509 -378.424905  31.027 -1440.049696 -1446.188617 -1453.299549 -1351.769848
33277    gdb_33278               C#CC#CC1(CO1)C#C       3.39685    0.845720    0.708740   1.6853   89.40 -0.2515 -0.0401  0.2113  1511.7408  0.084952 -382.165328 -382.156434 -382.155490 -382.199277  32.391 -1459.260257 -1465.235398 -1472.346330 -1371.421547
33278    gdb_33279               C#CC#CC1(CO1)C#N       3.48323    0.840860    0.708970   3.9375   83.88 -0.2687 -0.0588  0.2098  1488.5126  0.074655 -398.267519 -398.258994 -398.258050 -398.301302  30.268 -1374.781858 -1380.099369 -1386.617305 -1293.216355
33279    gdb_33280               C#CC1(CC1)C#CC#N       3.30769    0.838630    0.705870   5.4591   89.53 -0.2600 -0.0460  0.2140  1521.7949  0.099202 -362.350706 -362.341970 -362.341026 -362.384615  31.719 -1563.315682 -1570.278522 -1577.982450 -1468.714307
33280    gdb_33281               C#CC1(CN1)C#CC#N       3.38123    0.838110    0.705300   5.8999   85.66 -0.2660 -0.0529  0.2131  1503.4100  0.087893 -378.386071 -378.377511 -378.376567 -378.419869  30.707 -1436.903366 -1443.087467 -1450.198399 -1348.609712
33281    gdb_33282               C#CC1(CO1)C#CC#N       3.38500    0.844770    0.707510   4.5950   81.53 -0.2853 -0.0661  0.2192  1481.1982  0.074873 -398.263248 -398.254767 -398.253823 -398.297042  30.010 -1372.101767 -1377.446888 -1383.964824 -1290.543167
33282    gdb_33283               C1CC1(C#CC#N)C#N       3.39857    0.832290    0.705340   5.3068   83.64 -0.2870 -0.0635  0.2235  1499.3391  0.088926 -378.454284 -378.445913 -378.444969 -378.488011  29.606 -1479.707638 -1486.010338 -1493.121270 -1391.369431
33283    gdb_33284               N#CC#CC1(CN1)C#N       3.41117    0.840410    0.708190   4.4800   80.44 -0.2905 -0.0765  0.2140  1472.7213  0.077412 -394.487532 -394.479298 -394.478354 -394.521181  28.738 -1351.966885 -1357.466374 -1363.984310 -1269.957107
33284    gdb_33285               N#CC#CC1(CO1)C#N       3.48173    0.838010    0.706840   4.0223   75.88 -0.3098 -0.0856  0.2242  1459.8998  0.064460 -414.362925 -414.354786 -414.353842 -414.396544  28.015 -1286.045810 -1290.716360 -1296.641299 -1210.754770
33285    gdb_33286              C#CC#CC12CC(C1)C2       6.20879    0.711100    0.711080   1.1758  100.02 -0.2396 -0.0153  0.2242  1608.7174  0.135569 -347.454535 -347.446446 -347.445502 -347.487475  31.399 -1776.730865 -1786.765989 -1796.248905 -1661.773099
33286    gdb_33287              C#CC#CC12CC(C1)O2       6.45895    0.723530    0.721550   1.9613   92.06 -0.2420 -0.0358  0.2062  1553.4637  0.110617 -383.362348 -383.354342 -383.353398 -383.395277  30.484 -1582.549460 -1590.858934 -1599.155858 -1480.699729
33287    gdb_33288              C#CC#CC12CN(C1)C2       6.60875    0.700820    0.700800   0.9929   94.92 -0.2477 -0.0242  0.2235  1601.6691  0.124318 -363.476133 -363.468261 -363.467317 -363.508978  30.221 -1641.679633 -1650.961746 -1659.851666 -1533.039628
33288    gdb_33289              N#CC#CC12CC(C1)C2       6.19885    0.708860    0.708860   5.5378   92.04 -0.2792 -0.0418  0.2373  1577.1485  0.125884 -363.554726 -363.547151 -363.546207 -363.587455  28.721 -1690.997448 -1700.465931 -1709.355851 -1582.284651
33289    gdb_33290              N#CC#CC12CC(C1)N2       6.33164    0.715510    0.714550   5.3329   88.11 -0.2609 -0.0532  0.2077  1547.3656  0.114182 -379.584812 -379.577318 -379.576374 -379.617482  28.125 -1561.272512 -1569.902644 -1578.199568 -1458.900067
33290    gdb_33291              N#CC#CC12CC(C1)O2       6.45538    0.720940    0.718900   5.2505   83.91 -0.2625 -0.0628  0.1997  1523.0536  0.100802 -399.460300 -399.452792 -399.451848 -399.492991  27.899 -1495.411050 -1503.143844 -1510.847772 -1399.789346
33291    gdb_33292              N#CC#CC12CN(C1)C2       6.59541    0.697950    0.697940   3.3791   87.07 -0.2629 -0.0513  0.2115  1571.2700  0.114293 -379.575367 -379.567912 -379.566968 -379.608060  27.843 -1555.345690 -1564.000294 -1572.297218 -1452.987677
33292    gdb_33293                C#CC#CC12CC1CC2       5.64790    0.728610    0.692890   1.5672  101.55 -0.2213 -0.0151  0.2062  1623.2528  0.134928 -347.477556 -347.469055 -347.468111 -347.510928  32.443 -1791.176750 -1800.953340 -1810.436256 -1676.490067
33293    gdb_33294                C#CC#CC12CC1CO2       5.86300    0.746140    0.707670   2.0935   94.12 -0.2266 -0.0324  0.1942  1558.6537  0.110841 -383.388111 -383.379965 -383.379021 -383.421164  30.714 -1598.715974 -1606.937597 -1615.234521 -1496.944055
33294    gdb_33295                C#CC#CC12CC1OC2       6.10141    0.721060    0.684720   0.7067   93.24 -0.2276 -0.0237  0.2039  1585.9223  0.110785 -383.389453 -383.381232 -383.380288 -383.422592  30.876 -1599.558092 -1607.732651 -1616.029575 -1497.840138
33295    gdb_33296                C#CC#CC12CCC1N2       5.96435    0.725990    0.691120   2.2642   96.89 -0.2316 -0.0196  0.2120  1607.2863  0.123576 -363.516641 -363.508350 -363.507406 -363.549829  31.436 -1667.098768 -1676.117955 -1685.007875 -1558.673998
33296    gdb_33297                C#CC#CC12CCC1O2       6.30911    0.723500    0.689580   1.9508   93.36 -0.2360 -0.0297  0.2063  1592.2764  0.110517 -383.396486 -383.388239 -383.387295 -383.429672  30.943 -1603.971362 -1612.129607 -1620.426531 -1502.282901
33297    gdb_33298                C#CC#CC12CN1CC2       5.89445    0.736720    0.700840   1.8567   97.24 -0.2292 -0.0287  0.2005  1588.8707  0.123365 -363.511648 -363.503343 -363.502399 -363.544863  31.403 -1663.965615 -1672.976017 -1681.865937 -1555.557788
33298    gdb_33299                N#CC#CC12CC1CC2       5.63279    0.726970    0.691480   5.9578   93.58 -0.2530 -0.0409  0.2121  1590.5200  0.125058 -363.578827 -363.570781 -363.569837 -363.612035  29.916 -1706.121042 -1715.293969 -1724.183889 -1597.708823
33299    gdb_33300                N#CC#CC12CC1CO2       5.85148    0.743930    0.705850   5.7146   86.06 -0.2540 -0.0590  0.1950  1527.1086  0.100760 -399.487409 -399.479664 -399.478720 -399.520330  28.369 -1512.422192 -1520.006266 -1527.710194 -1416.944815
33300    gdb_33301                N#CC#CC12CC1OC2       6.08808    0.719010    0.683000   4.3121   85.61 -0.2571 -0.0503  0.2068  1553.8637  0.100854 -399.489570 -399.481799 -399.480855 -399.522541  28.383 -1513.778239 -1521.345997 -1529.049925 -1418.332237
33301    gdb_33302                N#CC#CC12CCC1N2       5.95083    0.724010    0.689350   6.3100   88.88 -0.2654 -0.0457  0.2198  1575.2964  0.113603 -379.616879 -379.609019 -379.608074 -379.649914  28.997 -1581.394844 -1589.795307 -1598.091603 -1479.251439
33302    gdb_33303                N#CC#CC12CCC1O2       6.29961    0.721200    0.687630   5.2501   85.41 -0.2669 -0.0563  0.2106  1560.8868  0.100525 -399.495291 -399.487481 -399.486537 -399.528308  28.505 -1517.368218 -1524.911503 -1532.615431 -1421.951082
33303    gdb_33304                N#CC#CC12CN1CC2       5.87939    0.734820    0.699040   5.7417   89.07 -0.2566 -0.0548  0.2018  1557.1569  0.113367 -379.611311 -379.603434 -379.602490 -379.644369  28.985 -1577.900873 -1586.290669 -1594.587593 -1475.771901
33304    gdb_33305                 C#CC#CC1=CCCC1       7.19602    0.647640    0.602090   1.3916  107.91 -0.2192 -0.0424  0.1767  1800.3903  0.135770 -347.526636 -347.517994 -347.517050 -347.560411  32.129 -1821.974892 -1831.663003 -1841.145919 -1707.541095
33305    gdb_33306                 C#CC#CC1=CCOC1       7.92476    0.646170    0.601960   1.0977  100.10 -0.2281 -0.0529  0.1752  1747.3209  0.111459 -383.441469 -383.432932 -383.431988 -383.475518  30.528 -1632.198600 -1640.174867 -1648.471791 -1531.051679
33306    gdb_33307                 C#CC#CC1=NCCN1       7.85098    0.672030    0.625480   2.6854   96.18 -0.2248 -0.0533  0.1715  1707.6270  0.113100 -379.627042 -379.618692 -379.617748 -379.660499  30.506 -1587.772218 -1595.865201 -1604.162125 -1485.893621
33307    gdb_33308                 C#CC#CC1=NCCO1       8.08744    0.677920    0.630430   1.2908   92.31 -0.2439 -0.0591  0.1848  1681.3627  0.100455 -399.505677 -399.497336 -399.496392 -399.539618  29.394 -1523.885526 -1531.095605 -1538.799533 -1429.048209
33308    gdb_33309               C1CC=C(C1)C#CC#N       7.18504    0.644900    0.599650   5.9754   98.84 -0.2481 -0.0666  0.1815  1768.6989  0.125701 -363.627094 -363.618851 -363.617907 -363.660749  29.770 -1736.409019 -1745.458327 -1754.348247 -1628.277296
33309    gdb_33310               C1C=C(CO1)C#CC#N       7.92123    0.642890    0.599100   4.3608   91.22 -0.2535 -0.0777  0.1757  1716.7679  0.101287 -399.540528 -399.532355 -399.531411 -399.574572  28.234 -1545.754842 -1553.070342 -1560.774270 -1450.982158
33310    gdb_33311                 N#CC#CC1=NCCN1       7.84970    0.668460    0.622270   5.5568   87.51 -0.2437 -0.0789  0.1647  1678.2839  0.102911 -395.724610 -395.716635 -395.715691 -395.757942  28.273 -1500.392844 -1507.831963 -1515.535891 -1404.813183
33311    gdb_33312               C1COC(=N1)C#CC#N       8.08515    0.674300    0.627290   5.4995   83.47 -0.2686 -0.0852  0.1834  1651.9420  0.090316 -415.602325 -415.594397 -415.593453 -415.636021  27.130 -1435.928845 -1442.508904 -1449.619836 -1347.315161
33312    gdb_33313                C#CC#CC1C2CC1C2       6.77441    0.721530    0.705930   1.2279   97.88 -0.2371 -0.0140  0.2231  1597.3178  0.135888 -347.449459 -347.441515 -347.440571 -347.482318  30.799 -1773.545629 -1783.671742 -1793.154658 -1658.537035
33313    gdb_33314                C#CC#CC1C2CC1O2       7.05682    0.714400    0.697030   1.1789   89.33 -0.2426 -0.0243  0.2183  1563.6783  0.111217 -383.359381 -383.351578 -383.350633 -383.392155  29.719 -1580.687641 -1589.124499 -1597.420796 -1478.740646
33314    gdb_33315                C#CC#CC1C2CN1C2       7.09573    0.727990    0.714280   1.8337   94.74 -0.2341 -0.0274  0.2067  1564.1253  0.124168 -363.470839 -363.463022 -363.462078 -363.503588  29.984 -1638.357601 -1647.674227 -1656.564147 -1529.657354
33315    gdb_33316                N#CC#CC1C2CC1C2       6.76794    0.720140    0.704580   5.5059   90.04 -0.2761 -0.0405  0.2357  1564.5199  0.125844 -363.550263 -363.542732 -363.541788 -363.582978  28.421 -1688.196875 -1697.692969 -1706.582889 -1579.475294
33316    gdb_33317                N#CC#CC1C2CC1O2       7.04941    0.712700    0.695390   3.3850   81.80 -0.2655 -0.0516  0.2139  1531.5133  0.101030 -399.458967 -399.451549 -399.450605 -399.491613  27.445 -1494.574581 -1502.363850 -1510.067778 -1398.924639
33317    gdb_33318                N#CC#CC1C2CN1C2       7.09170    0.726100    0.712440   5.3332   86.77 -0.2543 -0.0542  0.2001  1532.5008  0.114030 -379.570221 -379.562796 -379.561852 -379.602834  27.686 -1552.116529 -1560.789958 -1569.086882 -1449.708315
33318    gdb_33319                C#CC#CC1C2CCC12       4.44445    0.825180    0.779760   1.5786   96.22 -0.2292 -0.0115  0.2177  1482.4099  0.135381 -347.472077 -347.463771 -347.462827 -347.505318  31.780 -1787.738628 -1797.637582 -1807.120498 -1672.969742
33319    gdb_33320                C#CC#CC1C2CCN12       4.66472    0.832290    0.788260   1.4988   92.85 -0.2289 -0.0250  0.2039  1447.8115  0.123635 -363.507545 -363.499372 -363.498428 -363.540685  30.914 -1661.390946 -1670.484179 -1679.374099 -1552.936055
33320    gdb_33321                C#CC#CC1C2COC12       4.73397    0.821750    0.776290   2.2455   89.28 -0.2277 -0.0142  0.2135  1449.5507  0.111135 -383.383854 -383.375778 -383.374834 -383.417037  30.216 -1596.044669 -1604.310217 -1612.607141 -1494.354325
33321    gdb_33322                N#CC#CC1C2CCC12       4.43720    0.826190    0.780410   5.7998   88.64 -0.2649 -0.0380  0.2268  1448.6851  0.125349 -363.573285 -363.565401 -363.564457 -363.606382  29.377 -1702.643388 -1711.917971 -1720.807891 -1594.161514
33322    gdb_33323                N#CC#CC1C2CCN12       4.65659    0.832430    0.788110   4.4408   85.36 -0.2538 -0.0519  0.2019  1415.6975  0.113533 -379.607142 -379.599377 -379.598433 -379.640137  28.569 -1575.284788 -1583.744865 -1592.041789 -1473.116283
33323    gdb_33324                N#CC#CC1C2COC12       4.73119    0.823030    0.777300   6.2260   81.79 -0.2561 -0.0410  0.2151  1415.2942  0.101067 -399.484562 -399.476899 -399.475955 -399.517608  27.842 -1510.635674 -1518.271203 -1525.975131 -1415.236735
33324    gdb_33325                 C#CC#CC1CC1C#C       3.00137    0.886080    0.718790   1.2829   95.51 -0.2322 -0.0166  0.2156  1520.7024  0.109771 -346.252770 -346.243748 -346.242804 -346.286950  33.471 -1650.464132 -1658.136684 -1666.433608 -1549.655438
33325    gdb_33326                 C#CC#CC1CC1C#N       3.06970    0.883990    0.721340   4.0597   90.18 -0.2467 -0.0291  0.2177  1495.2842  0.099557 -362.358532 -362.349893 -362.348949 -362.392543  31.286 -1568.226567 -1575.250275 -1582.954203 -1473.689199
33326    gdb_33327                 C#CC#CC1NC1C#C       3.07002    0.871380    0.708470   1.8734   91.82 -0.2388 -0.0238  0.2150  1519.5168  0.098281 -362.286999 -362.278135 -362.277191 -362.321112  32.543 -1523.338966 -1530.221485 -1537.925413 -1428.865603
33327    gdb_33328                 C#CC#CC1NC1C#N       3.14147    0.868910    0.710540   4.5259   86.64 -0.2540 -0.0371  0.2169  1494.4356  0.087996 -378.391182 -378.382694 -378.381750 -378.425116  30.419 -1440.110565 -1446.339847 -1453.450779 -1351.902252
33328    gdb_33329                 C#CC#CC1OC1C#C       3.13420    0.872550    0.711670   1.6874   87.49 -0.2479 -0.0367  0.2112  1495.9488  0.085303 -382.167868 -382.159050 -382.158106 -382.202002  31.874 -1460.854130 -1466.876961 -1473.987893 -1373.131509
33329    gdb_33330                 C#CC#CC1OC1C#N       3.20278    0.873880    0.715990   3.3705   82.49 -0.2639 -0.0513  0.2125  1467.0600  0.075019 -398.270029 -398.261592 -398.260648 -398.303966  29.759 -1376.356905 -1381.729637 -1388.247573 -1294.888039
33330    gdb_33331                 C#CC1CC1C#CC#N       3.00061    0.892140    0.722840   5.4590   87.88 -0.2625 -0.0427  0.2198  1481.8780  0.099649 -362.353464 -362.344839 -362.343895 -362.387518  31.123 -1565.046352 -1572.078845 -1579.782773 -1470.535966
33331    gdb_33332                 C#CC1NC1C#CC#N       3.06397    0.877230    0.712060   5.7300   84.07 -0.2685 -0.0498  0.2186  1481.0574  0.088122 -378.386684 -378.378210 -378.377266 -378.420673  30.229 -1437.288029 -1443.526096 -1450.637028 -1349.114230
33332    gdb_33333                 C#CC1OC1C#CC#N       3.12428    0.878590    0.715170   4.2771   79.79 -0.2791 -0.0634  0.2156  1457.8900  0.075212 -398.266034 -398.257628 -398.256684 -398.300016  29.503 -1373.850007 -1379.242192 -1385.760128 -1292.409379
33333    gdb_33334                 N#CC#CC1CC1C#N       3.08255    0.883710    0.722000   7.1301   82.48 -0.2858 -0.0558  0.2300  1462.9623  0.089336 -378.457196 -378.448927 -378.447983 -378.491078  29.053 -1481.534944 -1487.901650 -1495.012582 -1393.294001
33334    gdb_33335                 N#CC#CC1NC1C#N       3.15182    0.868410    0.710800   7.4215   78.77 -0.2932 -0.0637  0.2295  1462.5533  0.077726 -394.488811 -394.480682 -394.479738 -394.522625  28.232 -1352.769469 -1358.334847 -1364.852783 -1270.863230
33335    gdb_33336                 N#CC#CC1OC1C#N       3.21166    0.873370    0.716070   5.5682   74.66 -0.3045 -0.0786  0.2259  1435.7871  0.064795 -414.365977 -414.357916 -414.356971 -414.399773  27.532 -1287.960967 -1292.680463 -1298.604775 -1212.780997
33336    gdb_33337                C#CC#CC1CC2CC12       5.11175    0.754100    0.719180   1.4760   95.53 -0.2378 -0.0115  0.2263  1574.5124  0.135266 -347.470352 -347.462004 -347.461060 -347.503744  31.854 -1786.656175 -1796.528774 -1806.011690 -1671.982043
33337    gdb_33338                C#CC#CC1CC2CN12       5.25502    0.777020    0.738650   1.7110   92.25 -0.2359 -0.0250  0.2109  1518.4796  0.123576 -363.506254 -363.498062 -363.497118 -363.539455  30.958 -1660.580832 -1669.662142 -1678.552062 -1552.164219
33338    gdb_33339                C#CC#CC1CC2NC12       5.34279    0.747820    0.714320   2.7658   92.67 -0.2309 -0.0095  0.2214  1565.3595  0.123795 -363.506968 -363.498766 -363.497822 -363.540227  31.084 -1661.028873 -1670.103908 -1678.993828 -1552.648656
33339    gdb_33340                C#CC#CC1CC2OC12       5.42408    0.752010    0.719320   2.3996   88.76 -0.2384 -0.0152  0.2232  1538.4429  0.110939 -383.390630 -383.382519 -383.381575 -383.423877  30.328 -1600.296670 -1608.540255 -1616.837179 -1498.646487
33340    gdb_33341                C#CC#CC1OC2CC12       5.49384    0.759700    0.727490   1.8883   88.03 -0.2401 -0.0300  0.2101  1525.9657  0.110809 -383.382061 -383.373965 -383.373021 -383.415263  30.408 -1594.919545 -1603.172543 -1611.469467 -1493.241124
33341    gdb_33342                N#CC#CC1CC2CC12       5.10462    0.753450    0.718540   5.6977   87.91 -0.2765 -0.0382  0.2383  1541.2322  0.125230 -363.571437 -363.563510 -363.562566 -363.604680  29.457 -1701.483751 -1710.731351 -1719.621271 -1593.093494
33342    gdb_33343                N#CC#CC1CC2CN12       5.25642    0.775000    0.736890   4.9874   84.61 -0.2571 -0.0519  0.2052  1487.8051  0.113446 -379.605890 -379.598094 -379.597150 -379.638956  28.641 -1574.499147 -1582.939771 -1591.236695 -1472.375195
33343    gdb_33344                N#CC#CC1CC2NC12       5.31408    0.750540    0.716600   6.9343   85.00 -0.2517 -0.0359  0.2158  1526.7099  0.113721 -379.608368 -379.600576 -379.599632 -379.641490  28.712 -1576.054114 -1584.497248 -1592.794172 -1473.965303
33344    gdb_33345                N#CC#CC1CC2OC12       5.40610    0.753450    0.720560   6.3827   81.16 -0.2723 -0.0421  0.2302  1502.0405  0.100845 -399.491183 -399.483478 -399.482534 -399.524285  27.978 -1514.790411 -1522.399585 -1530.103513 -1419.426613
33345    gdb_33346                N#CC#CC1OC2CC12       5.47757    0.759520    0.727070   5.3358   80.29 -0.2621 -0.0569  0.2052  1492.5307  0.100702 -399.481109 -399.473421 -399.472476 -399.514159  28.064 -1508.468885 -1516.088727 -1523.792027 -1413.072457
33346    gdb_33347                 C#CC#CC1CC=CC1       6.24072    0.679770    0.638150   1.2985   97.05 -0.2384 -0.0089  0.2295  1708.9235  0.135524 -347.514902 -347.506323 -347.505379 -347.548758  32.102 -1814.611701 -1824.339345 -1833.822261 -1700.228733
33347    gdb_33348                 C#CC#CC1CN=CO1       5.79415    0.723990    0.695300   1.2794   84.99 -0.2518 -0.0350  0.2168  1560.8824  0.100614 -399.500825 -399.492690 -399.491746 -399.534625  29.151 -1520.840853 -1528.180198 -1535.884126 -1425.915056
33348    gdb_33349                 N#CC#CC1CC=CC1       6.19505    0.679030    0.637640   5.5182   89.53 -0.2612 -0.0357  0.2255  1674.1080  0.125484 -363.616043 -363.607875 -363.606931 -363.649779  29.709 -1729.474417 -1738.570788 -1747.460708 -1621.393522
33349    gdb_33350                 N#CC#CC1CN=CO1       5.76857    0.723010    0.694760   3.7676   77.47 -0.2780 -0.0623  0.2157  1527.8048  0.090393 -415.599086 -415.591335 -415.590391 -415.632720  26.906 -1433.896343 -1440.587472 -1447.698404 -1345.243754
33350    gdb_33351                 C#CC#CC1CCC=C1       6.00364    0.681960    0.643820   1.4728   97.81 -0.2373 -0.0109  0.2264  1711.7315  0.135596 -347.513870 -347.505277 -347.504333 -347.547721  32.096 -1813.964112 -1823.682971 -1833.165887 -1699.578006
33351    gdb_33352                 C#CC#CC1COC=N1       5.81938    0.716650    0.687270   1.6867   84.40 -0.2497 -0.0243  0.2254  1572.8306  0.100735 -399.499511 -399.491333 -399.490389 -399.533444  29.150 -1520.016306 -1527.328668 -1535.032596 -1425.173968
33352    gdb_33353                 C#CC#CC1OCC=C1       5.34033    0.731760    0.704220   1.9136   89.73 -0.2442 -0.0234  0.2209  1579.4384  0.111264 -383.428558 -383.420174 -383.419230 -383.462441  30.524 -1624.096831 -1632.169107 -1640.466031 -1522.845744
33353    gdb_33354                 N#CC#CC1CCC=C1       5.96720    0.681200    0.643290   5.7223   90.14 -0.2646 -0.0371  0.2275  1676.8378  0.125542 -363.614996 -363.606811 -363.605867 -363.648732  29.712 -1728.817415 -1737.903118 -1746.793038 -1620.736520
33354    gdb_33355                 N#CC#CC1COC=N1       5.78650    0.716050    0.687160   5.0154   76.87 -0.2806 -0.0514  0.2292  1538.8179  0.090575 -415.598872 -415.591090 -415.590146 -415.632636  26.851 -1433.762056 -1440.433732 -1447.544664 -1345.191043
33355    gdb_33356                 N#CC#CC1OCC=C1       5.30895    0.731410    0.704410   5.5267   82.00 -0.2681 -0.0498  0.2184  1545.0558  0.101188 -399.528352 -399.520383 -399.519439 -399.562056  28.173 -1538.114293 -1545.557805 -1553.261733 -1443.128255
33356    gdb_33357                  C#CC#CC1CCCC1       6.10857    0.646740    0.605570   1.5108   99.33 -0.2366 -0.0072  0.2294  1824.9170  0.159428 -348.722578 -348.713354 -348.712409 -348.758443  33.718 -1944.587640 -1955.687647 -1966.355927 -1818.094376
33357    gdb_33358                  C#CC#CC1CCCO1       4.24480    0.758940    0.748720   1.9023   90.09 -0.2435 -0.0185  0.2250  1562.9655  0.135527 -384.639657 -384.630862 -384.629918 -384.674411  31.918 -1756.220733 -1765.812209 -1775.295125 -1642.145245
33358    gdb_33359                  C#CC#CC1CCOC1       6.11360    0.656980    0.621580   0.8850   91.51 -0.2414 -0.0143  0.2272  1743.6120  0.135937 -384.640114 -384.631346 -384.630402 -384.674761  31.807 -1756.507505 -1766.115923 -1775.598839 -1642.364873
33359    gdb_33360                  C#CC#CC1COCO1       5.68915    0.698410    0.671230   1.0354   83.45 -0.2498 -0.0294  0.2204  1620.0811  0.111815 -420.560541 -420.552075 -420.551131 -420.595006  30.137 -1570.241499 -1578.261691 -1586.558615 -1469.099598
33360    gdb_33361                  C#CC#CC1OCCO1       4.39486    0.784330    0.776390   1.5651   81.88 -0.2500 -0.0254  0.2246  1483.4108  0.111638 -420.559940 -420.551340 -420.550396 -420.595014  30.174 -1569.864366 -1577.800472 -1586.097396 -1469.104618
33361    gdb_33362                C1CCC(C1)C#CC#N       6.07770    0.645390    0.604470   5.7493   91.79 -0.2769 -0.0340  0.2430  1789.9467  0.149406 -364.823886 -364.815087 -364.814143 -364.859559  31.311 -1859.555151 -1870.032668 -1880.108580 -1739.318779
33362    gdb_33363                  N#CC#CC1CCCO1       4.99528    0.710870    0.684750   5.5690   83.51 -0.2741 -0.0468  0.2273  1615.4813  0.125569 -400.739624 -400.731305 -400.730360 -400.774046  29.559 -1670.346754 -1679.347743 -1688.237036 -1562.440307
33363    gdb_33364                  N#CC#CC1CCOC1       6.02567    0.657090    0.622410   4.4017   84.17 -0.2732 -0.0414  0.2318  1705.8449  0.125848 -400.740568 -400.732217 -400.731273 -400.774992  29.482 -1670.939123 -1679.920032 -1688.809952 -1563.033930
33364    gdb_33365                  N#CC#CC1COCO1       5.71286    0.695520    0.668270   3.8811   76.10 -0.2848 -0.0568  0.2280  1589.7018  0.101656 -436.659398 -436.651330 -436.650386 -436.693621  27.861 -1483.670984 -1491.051745 -1498.755673 -1388.754601
33365    gdb_33366                C1COC(O1)C#CC#N       4.48025    0.774420    0.764550   4.4980   74.80 -0.2835 -0.0527  0.2308  1466.0144  0.101450 -436.658716 -436.650513 -436.649569 -436.693655  27.920 -1483.243023 -1490.539070 -1498.242998 -1388.775936
33366    gdb_33367                  C#CC#CCC#CC#C       4.55932    0.530670    0.476730   0.6300  101.67 -0.2473 -0.0310  0.2163  2125.9026  0.085576 -345.040338 -345.030973 -345.030029 -345.075258  33.352 -1517.503760 -1523.183971 -1530.294903 -1430.530385
33367    gdb_33368                  C#CC#CCC#CC#N       4.56407    0.529530    0.475860   4.6165   94.02 -0.2640 -0.0540  0.2100  2090.4510  0.075426 -361.139452 -361.130489 -361.129545 -361.174226  31.034 -1431.094515 -1436.137805 -1442.655741 -1350.406898
33368    gdb_33369                C(C#CC#N)C#CC#N       4.63417    0.525460    0.473320   4.6961   86.27 -0.3036 -0.0734  0.2302  2062.1638  0.065177 -377.236869 -377.228280 -377.227336 -377.271493  28.838 -1343.620388 -1348.009186 -1353.934126 -1269.216019
33369    gdb_33370                  C#CC#CCC1CCC1       5.44630    0.611310    0.566210   1.3099   98.37 -0.2390 -0.0087  0.2303  1930.0672  0.157966 -348.694846 -348.685469 -348.684525 -348.729994  34.540 -1927.185561 -1938.189558 -1948.858466 -1800.242372
33370    gdb_33371                  C#CC#CCC1CCO1       6.00705    0.621200    0.580720   2.6280   91.56 -0.2375 -0.0105  0.2270  1859.6921  0.134133 -384.615876 -384.606691 -384.605747 -384.651035  32.790 -1741.297942 -1750.644688 -1760.127604 -1627.476594
33371    gdb_33372                  C#CC#CCC1COC1       5.93292    0.609530    0.571450   1.3388   90.25 -0.2461 -0.0164  0.2297  1863.3405  0.134355 -384.611688 -384.602491 -384.601547 -384.647147  32.553 -1738.669934 -1748.009151 -1757.492067 -1625.036839
33372    gdb_33373                  C#CC#CCN1CCC1       5.89559    0.628600    0.583070   1.4906   95.34 -0.2232 -0.0156  0.2076  1864.1253  0.146239 -364.727065 -364.717869 -364.716925 -364.762009  33.406 -1798.799102 -1809.027498 -1819.103410 -1678.105276
33373    gdb_33374                C1CC(C1)CC#CC#N       5.47016    0.608420    0.564050   5.4634   91.03 -0.2797 -0.0359  0.2438  1897.9522  0.147921 -364.795976 -364.787018 -364.786074 -364.831003  32.157 -1842.041374 -1852.419118 -1862.495030 -1721.399632
33374    gdb_33375                  N#CC#CCC1CCO1       5.98565    0.621990    0.581200   6.7421   84.12 -0.2634 -0.0377  0.2258  1819.9377  0.124073 -400.716670 -400.707902 -400.706958 -400.751656  30.437 -1655.942913 -1664.662150 -1673.552070 -1548.390380
33375    gdb_33376                C1C(CO1)CC#CC#N       5.97636    0.606560    0.569820   4.2662   82.95 -0.2630 -0.0441  0.2190  1830.4475  0.124238 -400.711824 -400.703042 -400.702098 -400.747032  30.239 -1652.902004 -1661.612457 -1670.502377 -1545.488779
33376    gdb_33377                C1CN(C1)CC#CC#N       5.94649    0.622160    0.579140   5.6079   87.91 -0.2387 -0.0427  0.1960  1838.8976  0.136121 -380.827502 -380.818695 -380.817751 -380.862386  31.100 -1713.220052 -1722.803369 -1732.286285 -1598.865949
33377    gdb_33378                  C#CC#CCCC1CC1       7.90387    0.481490    0.472620   1.4473   99.27 -0.2389 -0.0079  0.2310  2281.2878  0.157338 -348.692350 -348.682584 -348.681640 -348.728005  35.545 -1925.619298 -1936.379195 -1947.048103 -1798.994257
33378    gdb_33379                  C#CC#CCCC1CO1       8.83802    0.483450    0.475470   1.9109   91.89 -0.2422 -0.0111  0.2311  2210.4659  0.133381 -384.614471 -384.604947 -384.604003 -384.650039  33.774 -1740.416292 -1749.550313 -1759.033229 -1626.851595
33379    gdb_33380                  C#CC#CCCN1CC1       8.23416    0.496450    0.486870   1.5463   96.06 -0.2394 -0.0103  0.2290  2195.3787  0.145721 -364.725847 -364.716316 -364.715372 -364.761183  34.394 -1798.034796 -1808.052977 -1818.128889 -1677.586953
33380    gdb_33381                  C#CC#CCOC1CC1       3.41884    0.774480    0.652890   0.9412   89.22 -0.2462 -0.0241  0.2221  1668.3377  0.133202 -384.602170 -384.592800 -384.591856 -384.637559  33.882 -1732.697304 -1741.927961 -1751.410877 -1619.020283
33381    gdb_33382                  C1CC1CCC#CC#N       7.92943    0.479500    0.470800   5.6307   91.98 -0.2789 -0.0354  0.2435  2245.0549  0.147251 -364.793538 -364.784180 -364.783236 -364.829082  33.183 -1840.511507 -1850.638248 -1860.714160 -1720.194187
33382    gdb_33383                  N#CC#CCCC1CO1       8.84071    0.482290    0.474580   5.2828   84.58 -0.2822 -0.0387  0.2435  2170.8349  0.123293 -400.715218 -400.706107 -400.705163 -400.750638  31.418 -1655.031770 -1663.535772 -1672.425692 -1547.751576
33383    gdb_33384                  C1CN1CCC#CC#N       8.30558    0.493510    0.484180   5.3418   88.83 -0.2539 -0.0380  0.2159  2162.7627  0.135604 -380.826733 -380.817604 -380.816660 -380.861939  32.061 -1712.737497 -1722.118757 -1731.601673 -1598.585453
33384    gdb_33385                  C1CC1OCC#CC#N       3.43467    0.770250    0.650830   4.2739   82.11 -0.2693 -0.0517  0.2176  1639.9247  0.123013 -400.701829 -400.692841 -400.691896 -400.737127  31.613 -1646.630052 -1655.211237 -1664.100530 -1539.273302
33385    gdb_33386              C#CC(C#C)(C#C)C#C       1.49727    1.497230    1.497190   0.0007   80.76 -0.2716  0.0195  0.2911  1101.2481  0.082869 -344.980083 -344.970404 -344.969460 -345.014122  35.587 -1479.693205 -1485.176379 -1492.287311 -1392.166995
33386    gdb_33387              C#CC(C#C)(C#C)C#N       1.51591    1.515800    1.488150   3.6287   75.67 -0.2888 -0.0012  0.2877  1077.0149  0.072521 -361.083522 -361.074193 -361.073249 -361.117434  33.453 -1395.997937 -1400.811559 -1407.329495 -1314.769407
33387    gdb_33388              C#CC(C#C)(C#N)C#N       1.53485    1.507290    1.504200   4.3011   70.72 -0.3113 -0.0238  0.2875  1053.4504  0.062033 -377.183477 -377.174472 -377.173527 -377.217265  31.451 -1310.116428 -1314.244182 -1320.168494 -1235.187461
33388    gdb_33389              C#CC(C#N)(C#N)C#N       1.53515    1.518160    1.518090   3.8360   65.88 -0.3399 -0.0470  0.2929  1030.5711  0.051455 -393.279629 -393.270939 -393.269994 -393.313258  29.555 -1221.848502 -1225.284741 -1230.616058 -1153.197135
33389    gdb_33390            C(#N)C(C#N)(C#N)C#N       1.53182    1.531790    1.531750   0.0002   61.16 -0.3963 -0.0715  0.3249  1008.4589  0.040767 -409.371710 -409.363317 -409.362373 -409.405168  27.771 -1131.025987 -1133.759416 -1138.498364 -1068.644689
33390    gdb_33391                C#CC(C#C)C1CCC1       2.22166    1.294280    0.855060   0.7697   87.16 -0.2580  0.0350  0.2930  1351.6999  0.156980 -348.670949 -348.661501 -348.660557 -348.705500  35.357 -1912.189978 -1923.149423 -1933.818331 -1784.872167
33391    gdb_33392                C#CC(C#C)C1CCO1       2.33973    1.394980    1.048820   1.9327   79.18 -0.2467  0.0305  0.2772  1182.5646  0.133191 -384.591302 -384.582103 -384.581159 -384.625737  33.498 -1725.877536 -1735.215497 -1744.698413 -1611.601872
33392    gdb_33393                C#CC(C#C)C1COC1       2.23186    1.341060    0.882440   1.3444   79.27 -0.2503  0.0249  0.2752  1278.9410  0.133350 -384.587928 -384.578680 -384.577736 -384.622720  33.388 -1723.760320 -1733.067534 -1742.550450 -1609.708677
33393    gdb_33394                C#CC(C#C)N1CCC1       2.30618    1.360550    1.012130   0.9112   83.49 -0.2245  0.0230  0.2476  1224.7725  0.145428 -364.703909 -364.694673 -364.693729 -364.738094  34.267 -1784.268503 -1794.471800 -1804.547712 -1663.098398
33394    gdb_33395                C#CC(C#N)C1CCC1       2.25086    1.291540    0.857800   3.9491   82.02 -0.2821  0.0146  0.2967  1326.2492  0.146775 -364.778061 -364.768979 -364.768035 -364.812467  33.225 -1830.799551 -1841.099483 -1851.175395 -1709.768125
33395    gdb_33396                C#CC(C#N)C1CCO1       2.40264    1.395110    1.060090   3.8345   74.21 -0.2634  0.0103  0.2737  1154.4436  0.122918 -400.698129 -400.689279 -400.688334 -400.732423  31.413 -1644.308268 -1652.976050 -1661.865343 -1536.321500
33396    gdb_33397                C#CC(C#N)C1COC1       2.25776    1.343880    0.889380   3.1117   74.21 -0.2641  0.0037  0.2678  1250.4827  0.122997 -400.693766 -400.684869 -400.683925 -400.728388  31.330 -1641.570447 -1650.208735 -1659.098655 -1533.789501
33397    gdb_33398                C#CC(C#N)N1CCC1       2.35422    1.361050    1.020180   2.9592   78.50 -0.2432  0.0037  0.2469  1197.9767  0.135071 -380.810917 -380.801996 -380.801051 -380.844991  32.269 -1702.812815 -1712.324596 -1721.806885 -1587.950430
33398    gdb_33399              C1CC(C1)C(C#N)C#N       2.26842    1.293380    0.860750   4.6591   77.07 -0.3250 -0.0080  0.3170  1300.7949  0.136402 -380.881764 -380.873026 -380.872082 -380.916008  31.239 -1747.269945 -1756.896561 -1766.379477 -1632.514237
33399    gdb_33400        N#C[C-](C#N)C1C[NH2+]C1       2.85921    1.272320    1.017640  12.3381   78.59 -0.1650 -0.0112  0.1539  1160.4101  0.126662 -396.876780 -396.868505 -396.867561 -396.910956  29.869 -1595.538269 -1604.566241 -1613.456161 -1487.117264
33400    gdb_33401              C1CN(C1)C(C#N)C#N       2.35518    1.361930    1.021740   4.1837   73.51 -0.2623 -0.0193  0.2431  1175.5783  0.124629 -396.913621 -396.905020 -396.904076 -396.947584  30.332 -1618.656328 -1627.479732 -1636.369652 -1510.101664
33401    gdb_33402               C#CC(C1CC1)C2CC2       1.93197    1.428160    0.878100   0.6561   88.28 -0.2553  0.0541  0.3094  1364.1383  0.181082 -349.890944 -349.881436 -349.880492 -349.925807  35.918 -2049.896200 -2062.595100 -2074.450000 -1909.403210
33402    gdb_33403               C#CC(C1CC1)C1CO1       1.86840    1.525340    0.898260   1.0728   81.28 -0.2594  0.0470  0.3064  1303.9544  0.157320 -385.813843 -385.804651 -385.803707 -385.848387  34.056 -1865.181396 -1876.300856 -1886.969764 -1737.603169
33403    gdb_33404               C#CC(C1CC1)N1CC1       1.99647    1.505420    0.915010   1.1674   85.46 -0.2372  0.0467  0.2839  1302.4360  0.169328 -365.923841 -365.914624 -365.913680 -365.958104  34.812 -1921.935193 -1933.927517 -1945.189421 -1787.443071
33404    gdb_33405               C#CC(C1CN1)C1CO1       2.45834    1.271780    0.927400   2.7661   77.34 -0.2455  0.0348  0.2802  1269.0805  0.146339 -401.854743 -401.845778 -401.844834 -401.889047  32.873 -1742.242343 -1752.615067 -1762.690979 -1620.890888
33405    gdb_33406               C#CC(C1CN1)N1CC1       2.46772    1.301070    0.951680   1.6628   81.84 -0.2396  0.0339  0.2736  1267.1371  0.158363 -381.963529 -381.954458 -381.953514 -381.997827  33.744 -1798.235599 -1809.430359 -1820.099267 -1670.142814
33406    gdb_33407               C#CC(C1CO1)C1CO1       2.41517    1.315260    0.938170   2.0804   73.80 -0.2618  0.0404  0.3022  1241.4804  0.133428 -421.735273 -421.726371 -421.725427 -421.769642  32.174 -1679.544781 -1689.068485 -1698.551401 -1564.971678
33407    gdb_33408               C#CC(C1CO1)N1CC1       2.48766    1.301770    0.952310   1.6860   78.10 -0.2443  0.0340  0.2783  1248.9138  0.145530 -401.845387 -401.836388 -401.835444 -401.879714  33.017 -1736.371369 -1746.722757 -1756.798669 -1615.034346
33408    gdb_33409               C1CC1C(C#N)C2CC2       1.97091    1.415650    0.881230   4.0736   83.05 -0.2900  0.0361  0.3261  1339.7071  0.170954 -366.000321 -365.991196 -365.990252 -366.034954  33.769 -1969.927081 -1981.977136 -1993.239040 -1835.667138
33409    gdb_33410               N#CC(C1CC1)C1CN1       1.95331    1.449280    0.889740   3.2353   79.73 -0.2609  0.0253  0.2861  1308.1916  0.159749 -382.038772 -382.029803 -382.028859 -382.073336  32.779 -1845.451258 -1856.710025 -1867.378933 -1717.525391
33410    gdb_33411               N#CC(C1CC1)C1CO1       1.90272    1.511630    0.901080   2.3904   76.16 -0.2834  0.0273  0.3107  1279.5077  0.147044 -401.921654 -401.912808 -401.911863 -401.956089  31.986 -1784.229598 -1794.676995 -1804.752280 -1662.960346
33411    gdb_33412               N#CC(C1CC1)N1CC1       2.02980    1.496600    0.918690   4.3234   80.28 -0.2563  0.0282  0.2845  1278.0074  0.159070 -382.031851 -382.022974 -382.022030 -382.066009  32.748 -1841.108268 -1852.424766 -1863.093674 -1712.927633
33412    gdb_33413               N#CC(C1CN1)C1CN1       2.52681    1.251230    0.927910   2.8793   76.16 -0.2605  0.0158  0.2762  1267.3924  0.148752 -398.078029 -398.069313 -398.068369 -398.112157  31.630 -1721.481208 -1732.009554 -1742.085466 -1599.659120
33413    gdb_33414               N#CC(C1CN1)C1CO1       2.51632    1.266450    0.932320   2.0021   72.37 -0.2605  0.0152  0.2757  1245.1909  0.135940 -417.960753 -417.952112 -417.951168 -417.994930  30.892 -1660.160401 -1669.847257 -1679.330173 -1545.106626
33414    gdb_33415               N#CC(C1CN1)N1CC1       2.53641    1.293940    0.957590   3.2983   76.78 -0.2571  0.0148  0.2719  1242.7106  0.147943 -398.070352 -398.061580 -398.060635 -398.104567  31.797 -1716.663821 -1727.157027 -1737.232311 -1594.896327
33415    gdb_33416               N#CC(C1CO1)C1CO1       2.47617    1.312170    0.945050   2.6864   68.88 -0.2858  0.0202  0.3059  1215.1968  0.123069 -437.841840 -437.833269 -437.832324 -437.876102  30.158 -1597.812362 -1606.654591 -1615.543883 -1489.549489
33416    gdb_33417               N#CC(C1CO1)N1CC1       2.56672    1.292930    0.958770   3.8523   72.98 -0.2637  0.0149  0.2786  1224.2096  0.135120 -417.951960 -417.943257 -417.942313 -417.986228  31.063 -1654.642714 -1664.290665 -1673.773581 -1539.646042
33417    gdb_33418                C#CC(CC1CC1)C#C       2.67910    1.035560    0.789420   0.7007   86.79 -0.2568  0.0353  0.2920  1452.9496  0.156324 -348.666905 -348.657122 -348.656178 -348.702036  36.328 -1909.652332 -1920.401561 -1931.070469 -1782.698476
33418    gdb_33419                C#CC(CC1CC1)C#N       2.55795    1.001660    0.787170   3.7381   82.34 -0.2801  0.0149  0.2949  1459.8500  0.146143 -364.775422 -364.766014 -364.765070 -364.810411  34.166 -1829.143554 -1839.238919 -1849.314831 -1708.477966
33419    gdb_33420                C#CC(CC1CN1)C#N       2.85588    1.048990    0.811310   4.4179   78.56 -0.2531  0.0090  0.2621  1381.1383  0.134940 -380.813356 -380.804130 -380.803186 -380.848088  33.163 -1704.343309 -1713.663701 -1723.146617 -1589.893825
33420    gdb_33421                C#CC(CC1CO1)C#C       2.54575    1.032290    0.797860   1.7274   80.26 -0.2624  0.0308  0.2932  1421.3606  0.132408 -384.590346 -384.580814 -384.579870 -384.625446  34.527 -1725.277637 -1734.406638 -1743.889554 -1611.419267
33421    gdb_33422                C#CC(CC1CO1)C#N       2.86123    1.047490    0.807780   5.3092   75.15 -0.2793  0.0123  0.2916  1370.3815  0.122001 -400.693633 -400.684435 -400.683491 -400.728664  32.446 -1641.486988 -1649.936397 -1658.826317 -1533.962693
33422    gdb_33423                C#CC(CN1CC1)C#C       2.69124    1.092350    0.817960   1.1793   83.87 -0.2390  0.0338  0.2728  1391.2446  0.144630 -364.700831 -364.691255 -364.690311 -364.735685  35.229 -1782.337031 -1792.326974 -1802.402886 -1661.586729
33423    gdb_33424                C#CC(CN1CC1)C#N       2.57621    1.044530    0.812990   4.9342   79.59 -0.2536  0.0157  0.2694  1405.4016  0.134364 -380.806996 -380.797776 -380.796832 -380.841774  33.074 -1700.352352 -1709.676508 -1719.159424 -1585.931734
33424    gdb_33425                C#CC(NC1CC1)C#N       2.68616    1.083190    0.816160   4.3950   78.71 -0.2405  0.0017  0.2422  1376.6079  0.134416 -380.806612 -380.797295 -380.796350 -380.841504  33.813 -1700.111389 -1709.374677 -1718.856965 -1585.762306
33425    gdb_33426                C#CC(C#C)OC1CC1       2.66677    1.136170    0.840480   1.1427   80.63 -0.2545  0.0074  0.2619  1356.4565  0.131762 -384.577311 -384.567806 -384.566862 -384.612430  34.836 -1717.098057 -1726.244001 -1735.726917 -1603.251610
33426    gdb_33427                C#CC(OC1CC1)C#N       2.75587    1.138450    0.850860   3.0890   75.77 -0.2737 -0.0129  0.2608  1324.1950  0.121414 -400.682886 -400.673726 -400.672782 -400.717790  32.803 -1634.743149 -1643.216403 -1652.106323 -1527.139160
33427    gdb_33428                C1CC1CC(C#N)C#N       2.76746    1.043360    0.800750   4.5772   76.91 -0.3043 -0.0081  0.2962  1391.2410  0.135734 -380.878209 -380.869151 -380.868206 -380.912942  32.195 -1745.039151 -1754.464963 -1763.947252 -1630.590294
33428    gdb_33429                C1CC1NC(C#N)C#N       2.76109    1.091010    0.827650   4.2801   73.94 -0.2596 -0.0200  0.2397  1342.0821  0.123925 -396.910314 -396.901310 -396.900366 -396.945038  31.907 -1616.581156 -1625.151674 -1634.041594 -1508.504026
33429    gdb_33430                C1CC1OC(C#N)C#N       2.73679    1.143310    0.851130   4.5735   70.62 -0.2929 -0.0373  0.2556  1299.3856  0.110888 -416.783698 -416.774848 -416.773904 -416.818597  30.898 -1549.399415 -1557.178016 -1565.474940 -1448.169663
33430    gdb_33431              C#CC1(C#C)C2CC1C2       2.16830    1.954100    1.168160   0.7652   85.52 -0.2508  0.0244  0.2752  1058.6579  0.134524 -347.427673 -347.419641 -347.418697 -347.459786  32.198 -1759.874718 -1769.945610 -1779.428526 -1644.398002
33431    gdb_33432              C#CC1(C#C)C2CC1O2       2.17813    1.980070    1.166370   1.6670   77.97 -0.2499  0.0133  0.2632  1026.9068  0.109486 -383.336982 -383.328979 -383.328035 -383.369185  31.301 -1566.632067 -1574.943424 -1583.240348 -1464.326764
33432    gdb_33433              C#CC1(C#C)C2CN1C2       2.21446    1.996290    1.193400   1.7240   82.63 -0.2354 -0.0005  0.2348  1027.8063  0.122628 -363.448640 -363.440711 -363.439767 -363.480676  31.459 -1624.427528 -1633.673873 -1642.563793 -1515.279868
33433    gdb_33434              C#CC1(C#N)C2CC1C2       2.18382    1.966880    1.177590   4.0771   79.94 -0.2762  0.0045  0.2807  1032.7580  0.124262 -363.534925 -363.527242 -363.526298 -363.566907  30.058 -1678.572142 -1687.972855 -1696.862775 -1569.390596
33434    gdb_33435              C#CC1(C#N)C2CC1N2       2.18220    1.983130    1.174440   3.5834   76.55 -0.2626 -0.0055  0.2571  1015.5041  0.112551 -379.568238 -379.560585 -379.559641 -379.600258  29.522 -1550.872178 -1559.402536 -1567.699460 -1448.091852
33435    gdb_33436              C#CC1(C#N)C2CC1O2       2.20403    1.985510    1.176000   5.0298   72.51 -0.2702 -0.0076  0.2626  1001.3235  0.099249 -399.442962 -399.435323 -399.434379 -399.475001  29.151 -1484.531299 -1492.181889 -1499.885817 -1388.500459
33436    gdb_33437              C#CC1(C#N)C2CN1C2       2.23142    2.009030    1.203050   4.2789   77.01 -0.2569 -0.0213  0.2356  1002.3822  0.112338 -379.553670 -379.546095 -379.545151 -379.585555  29.343 -1541.730627 -1550.309930 -1558.606854 -1438.865587
33437    gdb_33438              N#CC1(C#N)C2CC1C2       2.17783    1.996920    1.186820   5.1056   74.46 -0.3202 -0.0173  0.3029  1007.2856  0.113981 -379.638669 -379.631337 -379.630393 -379.670471  28.004 -1595.068265 -1603.800052 -1612.096976 -1492.151141
33438    gdb_33439              N#CC1(C#N)C2CC1N2       2.16899    2.018060    1.182980   3.4788   71.20 -0.2841 -0.0282  0.2559   990.4517  0.102116 -395.670891 -395.663569 -395.662625 -395.702752  27.545 -1466.683688 -1474.532571 -1482.236499 -1370.180962
33439    gdb_33440              N#CC1(C#N)C2CC1O2       2.19506    2.016400    1.184430   4.3629   67.31 -0.2930 -0.0310  0.2620   976.4552  0.088806 -415.544718 -415.537409 -415.536465 -415.576592  27.185 -1399.779934 -1406.748421 -1413.859353 -1310.022929
33440    gdb_33441              N#CC1(C#N)C2CN1C2       2.22438    2.041040    1.212530   5.2220   71.45 -0.2797 -0.0442  0.2356   977.4134  0.101916 -395.655003 -395.647756 -395.646811 -395.686729  27.378 -1456.713825 -1464.609771 -1472.313072 -1360.126385
33441    gdb_33442              C#CC1(C#C)C2CCC12       2.48708    1.573280    1.131520   1.1882   85.63 -0.2358  0.0279  0.2637  1104.3776  0.133896 -347.452525 -347.444062 -347.443117 -347.485138  33.146 -1775.469572 -1785.270008 -1794.752296 -1660.306610
33442    gdb_33443              C#CC1(C#C)C2CCN12       2.54947    1.606210    1.152010   1.8408   82.42 -0.2346  0.0091  0.2437  1073.9955  0.122062 -363.486593 -363.478284 -363.477340 -363.519066  32.285 -1648.243377 -1657.251269 -1666.141189 -1539.369938
33443    gdb_33444              C#CC1(C#C)C2COC12       2.51643    1.607280    1.136690   1.6175   78.71 -0.2306  0.0221  0.2528  1063.1790  0.109717 -383.364818 -383.356589 -383.355644 -383.397360  31.567 -1584.099407 -1592.268947 -1600.565243 -1482.006831
33444    gdb_33445              C#CC1(C#N)C2CCC12       2.47402    1.591420    1.138040   4.4537   79.94 -0.2637  0.0072  0.2709  1077.7564  0.123768 -363.559226 -363.551155 -363.550211 -363.591668  30.890 -1693.821239 -1702.978477 -1711.868397 -1584.928347
33445    gdb_33446              C#CC1(C#N)C2CCN12       2.53547    1.624000    1.158090   5.2682   76.69 -0.2581 -0.0122  0.2459  1048.2437  0.111872 -379.591591 -379.583661 -379.582717 -379.623894  30.087 -1565.526396 -1573.882933 -1582.179857 -1462.923654
33446    gdb_33447              C#CC1(C#N)C2CNC12       2.48579    1.610590    1.139970   4.6155   76.68 -0.2406  0.0088  0.2494  1057.3175  0.112094 -379.589159 -379.581152 -379.580208 -379.621594  30.394 -1564.000294 -1572.308513 -1580.605437 -1461.480384
33447    gdb_33448              C#CC1(C#N)C2COC12       2.50761    1.624180    1.143310   3.6797   73.16 -0.2559  0.0008  0.2567  1036.8299  0.099526 -399.470287 -399.462441 -399.461497 -399.502658  29.357 -1501.677983 -1509.198678 -1516.902606 -1405.855476
33448    gdb_33449              N#CC1(C#N)C2CCC12       2.54594    1.584220    1.149340   5.2069   74.59 -0.3008 -0.0143  0.2865  1051.7548  0.113426 -379.663067 -379.655336 -379.654392 -379.695365  28.837 -1610.378229 -1618.859641 -1627.156565 -1507.772350
33449    gdb_33450              N#CC1(C#N)C2CCN12       2.61180    1.615890    1.169570   5.1041   71.40 -0.2850 -0.0350  0.2500  1022.7233  0.101435 -395.693072 -395.685466 -395.684521 -395.725236  28.105 -1480.602465 -1488.273135 -1495.976436 -1384.289874
33450    gdb_33451              N#CC1(C#N)C2CNC12       2.55238    1.605250    1.150880   6.1392   71.42 -0.2595 -0.0130  0.2465  1031.6513  0.101694 -395.693107 -395.685433 -395.684489 -395.725389  28.395 -1480.624428 -1488.252428 -1495.956356 -1384.385883
33451    gdb_33452              N#CC1(C#N)C2COC12       2.57533    1.617790    1.154090   4.8580   67.90 -0.2836 -0.0215  0.2621  1011.5955  0.089155 -415.572958 -415.565450 -415.564506 -415.605173  27.327 -1417.500788 -1424.344401 -1431.455333 -1327.957764
33452    gdb_33453               C#CC1(CC1)C2CCC2       2.43703    1.301560    1.062020   0.6575   88.86 -0.2391  0.0542  0.2932  1249.8412  0.181911 -349.900249 -349.891226 -349.890282 -349.934014  35.051 -2055.735172 -2068.738413 -2080.593313 -1914.553177
33453    gdb_33454               C#CC1(CC1)C1CCO1       2.78068    1.343160    1.046860   1.2175   81.63 -0.2425  0.0441  0.2866  1186.1764  0.158164 -385.824173 -385.815328 -385.814384 -385.858090  33.288 -1871.663564 -1883.000769 -1893.669677 -1743.691889
33454    gdb_33455               C#CC1(CC1)C2COC2       2.47827    1.335780    1.078440   2.2677   81.12 -0.2406  0.0463  0.2869  1190.3519  0.158200 -385.816971 -385.808134 -385.807190 -385.850892  33.187 -1867.144244 -1878.486470 -1889.155378 -1739.175079
33455    gdb_33456               C#CC1(CN1)C1CCC1       2.76435    1.275360    0.995960   1.0167   85.61 -0.2375  0.0385  0.2760  1246.7319  0.170866 -365.940976 -365.932146 -365.931202 -365.974575  34.010 -1932.687559 -1944.922730 -1956.184634 -1797.778772
33456    gdb_33457               C#CC1(CN1)C1CCO1       2.47848    1.429230    1.134030   1.3431   77.92 -0.2426  0.0310  0.2736  1139.7088  0.146804 -401.862566 -401.853794 -401.852850 -401.896773  32.350 -1747.151346 -1757.645179 -1767.721091 -1625.739022
33457    gdb_33458               C#CC1(CN1)C1COC1       2.81811    1.298120    1.013710   2.9689   77.82 -0.2396  0.0296  0.2692  1187.4146  0.147057 -401.857328 -401.848640 -401.847696 -401.891269  32.176 -1743.864454 -1754.410998 -1764.486910 -1622.285213
33458    gdb_33459               C#CC1(CO1)C1CCC1       2.77992    1.297390    1.004800   1.6244   81.61 -0.2592  0.0271  0.2863  1222.3626  0.157907 -385.821219 -385.812482 -385.811537 -385.854805  33.276 -1869.809903 -1881.214879 -1891.883159 -1741.630522
33459    gdb_33460               C#CC1(CO1)C1CCO1       2.75496    1.392980    1.047070   3.1540   74.10 -0.2511  0.0206  0.2718  1146.9909  0.133985 -421.741344 -421.732741 -421.731797 -421.775200  31.566 -1683.354388 -1693.065718 -1702.548634 -1568.459373
33460    gdb_33461               C#CC1(CO1)C1COC1       2.84059    1.320600    1.024540   2.8565   73.90 -0.2475  0.0177  0.2652  1162.7537  0.134119 -421.737029 -421.728447 -421.727503 -421.770897  31.423 -1680.646687 -1690.371194 -1699.854110 -1565.759202
33461    gdb_33462             C1CC(C1)C2(CC2)C#N       2.48945    1.297330    1.069110   4.0031   83.48 -0.2782  0.0357  0.3139  1225.1691  0.171832 -366.008959 -366.000305 -365.999361 -366.042610  32.819 -1975.347504 -1987.693116 -1998.955020 -1840.471347
33462    gdb_33463               N#CC1(CC1)C1CCO1       2.81867    1.339560    1.049810   3.3850   76.18 -0.2668  0.0245  0.2913  1161.5651  0.148028 -401.931986 -401.923522 -401.922578 -401.965724  31.090 -1790.713021 -1801.400126 -1811.476038 -1669.006395
33463    gdb_33464               C1CC1(C#N)C2COC2       2.53914    1.320310    1.079180   4.7337   75.87 -0.2530  0.0266  0.2796  1171.1790  0.147967 -401.924200 -401.915709 -401.914765 -401.958006  31.043 -1785.827236 -1796.497399 -1806.573311 -1664.163281
33464    gdb_33465             C1CN(C1)C2(CC2)C#N       2.78737    1.306610    1.037020   4.7168   80.60 -0.2253  0.0300  0.2553  1199.1619  0.159740 -382.039382 -382.030861 -382.029916 -382.072829  32.064 -1845.834039 -1857.373929 -1868.042210 -1717.207244
33465    gdb_33466               N#CC1(CN1)C1CCC1       2.80361    1.269360    0.998070   2.9156   80.28 -0.2677  0.0177  0.2853  1223.3203  0.160613 -382.047661 -382.039176 -382.038232 -382.081188  31.878 -1851.029186 -1862.591667 -1873.260575 -1722.452592
33466    gdb_33467               N#CC1(CN1)C1CCN1       2.49718    1.458370    1.161760   1.8510   76.11 -0.2316  0.0084  0.2400  1114.3556  0.149224 -398.086040 -398.077600 -398.076656 -398.119585  31.213 -1726.508182 -1737.209721 -1747.285633 -1604.320257
33467    gdb_33468               N#CC1(CN1)C1CCO1       2.53794    1.423930    1.142860   2.5379   72.81 -0.2619  0.0101  0.2720  1115.5188  0.136495 -417.968674 -417.960241 -417.959297 -418.002746  30.265 -1665.130900 -1674.948278 -1684.431194 -1550.011236
33468    gdb_33469               N#CC1(CN1)C1COC1       2.86669    1.288840    1.015650   2.7142   72.60 -0.2536  0.0081  0.2617  1164.6637  0.136772 -417.962671 -417.954340 -417.953395 -417.996448  30.069 -1661.363963 -1671.245347 -1680.727636 -1546.059184
33469    gdb_33470               N#CC1(CO1)C1CCC1       2.81775    1.291930    1.007130   3.9231   76.38 -0.2958  0.0054  0.3013  1199.0723  0.147587 -401.926524 -401.918110 -401.917166 -401.960039  31.224 -1787.285567 -1798.004048 -1808.079960 -1665.439006
33470    gdb_33471               N#CC1(CO1)C1CCO1       2.54019    1.446740    1.151850   3.2265   68.87 -0.2690 -0.0034  0.2656  1092.3862  0.123541 -437.845936 -437.837588 -437.836644 -437.879992  29.581 -1600.382638 -1609.364802 -1618.254722 -1491.990499
33471    gdb_33472               N#CC1(CO1)C1COC1       2.88400    1.313040    1.026620   3.4309   68.78 -0.2613 -0.0048  0.2565  1140.0980  0.123786 -437.840868 -437.832622 -437.831678 -437.874595  29.390 -1597.202423 -1606.248592 -1615.138513 -1488.603833
33472    gdb_33473              C#CC1(CC2CC12)C#C       2.19692    1.710920    1.171840   0.9254   84.13 -0.2538  0.0300  0.2838  1087.5467  0.133777 -347.448575 -347.440104 -347.439159 -347.481265  33.217 -1772.990911 -1782.786327 -1792.268615 -1657.876268
33473    gdb_33474              C#CC1(CC2CC12)C#N       2.20129    1.724710    1.178690   4.0487   78.69 -0.2793  0.0100  0.2894  1062.2618  0.123534 -363.555599 -363.547486 -363.546542 -363.588148  31.064 -1691.545263 -1700.676147 -1709.566067 -1582.719515
33474    gdb_33475              C#CC1(CC2CN12)C#C       2.24194    1.764690    1.208940   1.7785   81.20 -0.2414  0.0069  0.2483  1049.8113  0.121929 -363.483723 -363.475405 -363.474461 -363.516228  32.374 -1646.442426 -1655.444671 -1664.334591 -1537.589068
33475    gdb_33476              C#CC1(CC2CN12)C#N       2.24079    1.782820    1.216470   4.9161   75.64 -0.2617 -0.0138  0.2479  1024.8211  0.111642 -379.589052 -379.581084 -379.580140 -379.621415  30.263 -1563.933151 -1572.265843 -1580.562767 -1461.368060
33476    gdb_33477              C#CC1(CC2NC12)C#C       2.20717    1.725830    1.176320   1.9817   80.86 -0.2389  0.0298  0.2688  1067.2455  0.122162 -363.485167 -363.476790 -363.475846 -363.517828  32.546 -1647.348549 -1656.313771 -1665.203691 -1538.593082
33477    gdb_33478              C#CC1(CC2NC12)C#N       2.21600    1.738360    1.184160   3.6689   75.54 -0.2557  0.0098  0.2655  1041.6111  0.111885 -379.591916 -379.583899 -379.582955 -379.624423  30.409 -1565.730336 -1574.032280 -1582.329204 -1463.255607
33478    gdb_33479              C#CC1(CC2OC12)C#C       2.21189    1.742390    1.183370   1.6772   76.96 -0.2523  0.0229  0.2752  1046.5783  0.109381 -383.369066 -383.360782 -383.359838 -383.401727  31.763 -1586.765066 -1594.900092 -1603.197016 -1484.747162
33479    gdb_33480              C#CC1(CC2OC12)C#N       2.22174    1.753930    1.190630   2.5940   71.73 -0.2743  0.0024  0.2767  1021.3773  0.099044 -399.474768 -399.466831 -399.465887 -399.507285  29.666 -1504.489851 -1511.953443 -1519.657371 -1408.758960
33480    gdb_33481              C#CC1(CN2CC12)C#C       2.22983    1.725720    1.166720   1.0730   80.35 -0.2423  0.0209  0.2631  1068.1801  0.122166 -363.483863 -363.475537 -363.474593 -363.516492  32.230 -1646.530278 -1655.527502 -1664.417422 -1537.754730
33481    gdb_33482              C#CC1(CN2CC12)C#N       2.24207    1.734650    1.173510   4.1101   75.04 -0.2611  0.0001  0.2612  1043.1773  0.111899 -379.589386 -379.581428 -379.580484 -379.621832  30.100 -1564.142739 -1572.481706 -1580.778630 -1461.629731
33482    gdb_33483              C#CC1(NC2CC12)C#N       2.22138    1.771060    1.190140   3.1695   75.62 -0.2443 -0.0093  0.2350  1037.5894  0.111736 -379.585715 -379.577707 -379.576763 -379.618177  30.555 -1561.839153 -1570.146745 -1578.443669 -1459.336185
33483    gdb_33484              C#CC1(OC2CC12)C#C       2.26553    1.778260    1.198740   1.8046   77.38 -0.2468 -0.0050  0.2419  1038.9639  0.109234 -383.360755 -383.352531 -383.351587 -383.393277  31.770 -1581.549838 -1589.722515 -1598.019439 -1479.444711
33484    gdb_33485              C#CC1(OC2CC12)C#N       2.26769    1.793530    1.204750   4.2528   71.95 -0.2692 -0.0257  0.2435  1014.9013  0.098872 -399.464914 -399.457032 -399.456088 -399.497295  29.696 -1498.306377 -1505.804482 -1513.508410 -1402.490145
33485    gdb_33486              N#CC1(CC2CC12)C#N       2.23542    1.724510    1.188500   4.9708   73.45 -0.3054 -0.0118  0.2937  1036.9314  0.113218 -379.659500 -379.651741 -379.650796 -379.691863  29.017 -1608.139905 -1616.603746 -1624.900043 -1505.574814
33486    gdb_33487              N#CC1(CC2CN12)C#N       2.27862    1.780950    1.227020   5.2198   70.37 -0.2841 -0.0366  0.2475  1000.0096  0.101211 -395.690728 -395.683092 -395.682147 -395.722922  28.298 -1479.131584 -1486.783429 -1494.486730 -1382.837818
33487    gdb_33488              N#CC1(CC2NC12)C#N       2.25283    1.739660    1.195050   5.6108   70.32 -0.2744 -0.0123  0.2621  1015.6222  0.101572 -395.695726 -395.688073 -395.687129 -395.728030  28.348 -1482.267874 -1489.909051 -1497.612979 -1386.043134
33488    gdb_33489              N#CC1(CC2OC12)C#N       2.26014    1.752090    1.201140   4.5443   66.56 -0.3034 -0.0204  0.2830   996.2517  0.088743 -415.577302 -415.569730 -415.568786 -415.609608  27.604 -1420.226687 -1427.030140 -1434.141072 -1330.740766
33489    gdb_33490              N#CC1(CN2CC12)C#N       2.27347    1.736400    1.183090   3.5431   69.99 -0.2820 -0.0228  0.2592  1018.0264  0.101488 -395.691925 -395.684302 -395.683357 -395.724217  28.100 -1479.882713 -1487.542715 -1495.246015 -1383.650442
33490    gdb_33491              N#CC1(NC2CC12)C#N       2.24833    1.773200    1.199110   4.8789   70.29 -0.2644 -0.0313  0.2331  1012.9830  0.101272 -395.688265 -395.680584 -395.679640 -395.720569  28.603 -1477.586030 -1485.209637 -1492.913564 -1381.361290
33491    gdb_33492              N#CC1(OC2CC12)C#N       2.30236    1.793570    1.214600   5.0826   66.68 -0.2934 -0.0487  0.2446   990.1819  0.088398 -415.565346 -415.557792 -415.556848 -415.597561  27.747 -1412.724189 -1419.538937 -1426.649869 -1323.181165
33492    gdb_33493               C#CC1(CC1)OC2CC2       2.64197    1.213600    0.983150   0.9514   82.38 -0.2376  0.0360  0.2736  1275.2317  0.156464 -385.811131 -385.802003 -385.801059 -385.845511  34.755 -1863.479592 -1874.639212 -1885.308120 -1735.798453
33493    gdb_33494               C#CC1(CC1)CC2CC2       2.56975    1.107600    0.914810   0.5898   88.77 -0.2399  0.0558  0.2957  1376.7352  0.181114 -349.896213 -349.886804 -349.885859 -349.930764  36.066 -2053.202545 -2065.963568 -2077.817841 -1912.513773
33494    gdb_33495               C#CC1(CC2CC2)CN1       2.60423    1.184780    0.911890   1.0542   85.29 -0.2372  0.0380  0.2752  1333.5547  0.169987 -365.937399 -365.928162 -365.927217 -365.971781  35.065 -1930.442960 -1942.422734 -1953.684011 -1796.025512
33495    gdb_33496               C#CC1(CC2CC2)CO1       2.60631    1.201520    0.918190   1.5730   81.32 -0.2578  0.0264  0.2842  1309.7646  0.157030 -385.817053 -385.807910 -385.806965 -385.851449  34.318 -1867.195700 -1878.345908 -1889.014188 -1739.524601
33496    gdb_33497               C#CC1(CC2CO2)CC1       2.64702    1.184630    0.913690   2.2885   81.92 -0.2401  0.0544  0.2945  1312.7632  0.157104 -385.817259 -385.808091 -385.807147 -385.851697  34.305 -1867.324967 -1878.459487 -1889.128395 -1739.680224
33497    gdb_33498               C#CC1(CC2CO2)CN1       2.65047    1.177990    0.906660   2.7825   77.70 -0.2443  0.0290  0.2733  1291.3608  0.146003 -401.859801 -401.850786 -401.849842 -401.894213  33.316 -1745.416284 -1755.757632 -1765.833544 -1624.132599
33498    gdb_33499               C#CC1(CC2CO2)CO1       2.65382    1.194880    0.912990   2.1564   73.75 -0.2633  0.0169  0.2802  1267.5448  0.133035 -421.739104 -421.730184 -421.729240 -421.773520  32.574 -1681.948768 -1691.461177 -1700.944093 -1567.405158
33499    gdb_33500               C#CC1(CC1)CN2CC2       2.35835    1.400800    1.081350   1.1574   85.28 -0.2199  0.0461  0.2661  1199.7468  0.169582 -365.924610 -365.915416 -365.914472 -365.958937  35.026 -1922.417747 -1934.424504 -1945.686408 -1787.965786
33500    gdb_33501               C#CC1(CN2CC2)CN1       2.66215    1.243930    0.940370   1.8772   82.51 -0.2312  0.0367  0.2680  1280.3240  0.158140 -381.968617 -381.959567 -381.958623 -382.002766  33.988 -1801.428364 -1812.636303 -1823.305211 -1673.242081
33501    gdb_33502               C#CC1(CN2CC2)CO1       2.66296    1.260090    0.945390   2.7166   78.52 -0.2361  0.0249  0.2610  1258.1648  0.145153 -401.847805 -401.838840 -401.837895 -401.881995  33.252 -1737.888686 -1748.261409 -1758.336694 -1616.465694
33502    gdb_33503               C1CC1NC2(CC2)C#N       2.71510    1.137860    0.946080   4.6281   80.38 -0.2268  0.0299  0.2567  1304.8967  0.158778 -382.037422 -382.028364 -382.027420 -382.072130  33.901 -1844.604121 -1855.807039 -1866.475947 -1716.768615
33503    gdb_33504               C1CC1OC2(CC2)C#N       2.68624    1.212320    0.988130   3.5937   77.03 -0.2622  0.0167  0.2789  1249.5524  0.146214 -401.917789 -401.909006 -401.908061 -401.952067  32.638 -1781.804275 -1792.291206 -1802.366490 -1660.436505
33504    gdb_33505               C1CC1CC2(CC2)C#N       2.61011    1.108190    0.921630   3.9918   83.34 -0.2820  0.0372  0.3192  1349.0180  0.171043 -366.004934 -365.995906 -365.994962 -366.039364  33.822 -1972.821780 -1984.932704 -1996.194608 -1838.434453
33505    gdb_33506               N#CC1(CC2CC2)CN1       2.66989    1.188410    0.921760   2.6847   80.24 -0.2672  0.0173  0.2845  1303.4986  0.159741 -382.044478 -382.035604 -382.034660 -382.078696  32.918 -1849.031825 -1860.350204 -1871.019112 -1720.888839
33506    gdb_33507               N#CC1(CC2CC2)CO1       2.67034    1.206340    0.928990   3.6553   76.38 -0.2875  0.0050  0.2924  1279.1747  0.146749 -401.922737 -401.913946 -401.913002 -401.956956  32.240 -1784.909190 -1795.391100 -1805.467012 -1663.504396
33507    gdb_33508               N#CC1(CC2CN2)CC1       2.65418    1.202310    0.936120   4.8247   80.14 -0.2473  0.0326  0.2799  1289.0822  0.159860 -382.044324 -382.035485 -382.034541 -382.078449  32.814 -1848.935188 -1860.275531 -1870.944439 -1720.733844
33508    gdb_33509               N#CC1(CC2CN2)CN1       2.69602    1.172380    0.975460   3.9527   76.79 -0.2472  0.0115  0.2587  1255.7501  0.148601 -398.084114 -398.075420 -398.074475 -398.118230  31.876 -1725.299600 -1735.841751 -1745.917036 -1603.469983
33509    gdb_33510               N#CC1(CC2CN2)CO1       2.70889    1.186030    0.979440   4.9570   72.98 -0.2523 -0.0011  0.2512  1236.0645  0.135512 -417.961381 -417.952745 -417.951800 -417.995573  31.241 -1660.554476 -1670.244470 -1679.726759 -1545.510114
33510    gdb_33511               N#CC1(CC2CO2)CC1       2.70468    1.189840    0.926470   5.6457   76.72 -0.2717  0.0354  0.3072  1281.6355  0.146956 -401.925060 -401.916257 -401.915313 -401.959466  32.092 -1786.366893 -1796.841274 -1806.917186 -1665.079444
33511    gdb_33512               N#CC1(CC2CO2)CN1       2.71797    1.179290    0.914900   2.4660   72.73 -0.2686  0.0077  0.2763  1263.1872  0.135676 -417.965819 -417.957148 -417.956204 -418.000123  31.214 -1663.339361 -1673.007392 -1682.490308 -1548.365280
33512    gdb_33513               N#CC1(CC2CO2)CO1       2.72008    1.197160    0.922040   2.7387   68.88 -0.2779 -0.0052  0.2727  1238.9485  0.122664 -437.843668 -437.835078 -437.834134 -437.877974  30.544 -1598.959448 -1607.789755 -1616.679675 -1490.724186
33513    gdb_33514               C1CC1(CN2CC2)C#N       2.66799    1.158490    0.955870   5.1275   80.78 -0.2461  0.0401  0.2862  1293.7201  0.159275 -382.036930 -382.028106 -382.027162 -382.071052  32.724 -1844.295387 -1855.645142 -1866.314050 -1716.092160
33514    gdb_33515               N#CC1(CN2CC2)CN1       2.73037    1.245810    0.949610   2.8531   77.43 -0.2437  0.0158  0.2595  1252.0029  0.147856 -398.075472 -398.066767 -398.065823 -398.109517  31.869 -1719.876667 -1730.411916 -1740.487828 -1598.002497
33515    gdb_33516               N#CC1(CN2CC2)CO1       2.73075    1.263100    0.955440   4.0889   73.53 -0.2492  0.0032  0.2524  1229.3625  0.134820 -417.953209 -417.944572 -417.943628 -417.987306  31.209 -1655.426473 -1665.115839 -1674.598755 -1540.322497
33516    gdb_33517               C#CC1(CC=CC1)C#C       2.19695    1.573130    1.198730   0.7751   84.59 -0.2480  0.0161  0.2641  1101.1850  0.134026 -347.490589 -347.481914 -347.480970 -347.523748  33.437 -1799.355075 -1809.022478 -1818.505394 -1684.534733
33517    gdb_33518               C#CC1(CC=CC1)C#N       2.24504    1.566730    1.209910   3.9671   79.37 -0.2631  0.0005  0.2635  1075.5718  0.123842 -363.598077 -363.589764 -363.588819 -363.631102  31.271 -1718.200591 -1727.205972 -1736.095265 -1609.673537
33518    gdb_33519               C#CC1(CN=CN1)C#C       2.23617    1.638750    1.210170   2.2580   77.76 -0.2355  0.0063  0.2418  1052.5134  0.111373 -379.598604 -379.590177 -379.589233 -379.631561  31.828 -1569.927117 -1577.971782 -1586.268706 -1467.734766
33519    gdb_33520               C#CC1(CN=CN1)C#N       2.23671    1.649160    1.217140   3.8445   72.60 -0.2547 -0.0124  0.2423  1028.5736  0.101033 -395.703774 -395.695696 -395.694752 -395.736573  29.760 -1487.318067 -1494.692553 -1502.396481 -1391.403944
33520    gdb_33521               C#CC1(CN=CO1)C#C       2.18791    1.704270    1.228270   1.3454   74.08 -0.2630 -0.0079  0.2551  1030.2793  0.098815 -399.478033 -399.469769 -399.468825 -399.511176  30.597 -1506.538667 -1513.797064 -1521.500992 -1411.200598
33521    gdb_33522               C#CC1(CN=CO1)C#N       2.22031    1.701280    1.236720   3.1704   68.92 -0.2843 -0.0291  0.2552  1006.0537  0.088412 -415.580999 -415.573079 -415.572135 -415.613972  28.560 -1422.546588 -1429.131667 -1436.242599 -1333.479215
33522    gdb_33523               C1C=CCC1(C#N)C#N       2.22977    1.586080    1.218520   4.7829   74.21 -0.2792 -0.0157  0.2635  1050.4262  0.113472 -379.702099 -379.694128 -379.693184 -379.734943  29.256 -1634.871161 -1643.201970 -1651.498894 -1532.607901
33523    gdb_33524               N#CC1(CN=CN1)C#N       2.26272    1.650080    1.225690   3.1615   67.65 -0.2738 -0.0342  0.2396  1005.0235  0.090437 -411.805038 -411.797249 -411.796305 -411.837718  27.923 -1402.257967 -1408.924622 -1416.035554 -1312.646544
33524    gdb_33525             C1C(OC=N1)(C#N)C#N       2.23099    1.711150    1.245430   2.9176   63.86 -0.3065 -0.0525  0.2539   982.0997  0.077859 -431.680217 -431.672626 -431.671682 -431.712946  26.665 -1336.202604 -1342.104954 -1348.622890 -1253.359494
33525    gdb_33526               C#CC1(CCC1)C2CC2       2.19110    1.499330    1.131270   0.6218   88.31 -0.2509  0.0504  0.3013  1194.6050  0.181790 -349.897234 -349.888186 -349.887242 -349.930860  35.211 -2053.843232 -2066.830786 -2078.685686 -1912.574013
33526    gdb_33527               C#CC1(CCC1)C1CO1       2.18601    1.559480    1.118080   1.0601   80.93 -0.2579  0.0445  0.3024  1151.3624  0.158011 -385.820432 -385.811644 -385.810700 -385.853982  33.373 -1869.316053 -1880.689026 -1891.357934 -1741.114082
33527    gdb_33528               C#CC1(CCC1)N2CC2       2.42165    1.483850    1.175660   0.6484   85.41 -0.2359  0.0397  0.2756  1148.6461  0.169941 -365.932931 -365.924079 -365.923135 -365.966377  34.230 -1927.639250 -1939.860615 -1951.122519 -1792.634453
33528    gdb_33529               C#CC1(CCO1)C1CC1       2.16435    1.654660    1.154000   1.6259   81.12 -0.2555  0.0270  0.2824  1131.6300  0.157723 -385.820425 -385.811523 -385.810579 -385.854408  33.534 -1869.311660 -1880.613098 -1891.282006 -1741.381401
33529    gdb_33530               C#CC1(CCO1)C1CN1       2.17940    1.682760    1.166770   2.7658   77.37 -0.2433  0.0172  0.2605  1101.7571  0.146904 -401.860162 -401.851501 -401.850556 -401.893799  32.361 -1745.642814 -1756.206301 -1766.281585 -1623.872810
33530    gdb_33531               C#CC1(CCO1)C1CO1       2.14543    1.687190    1.147190   2.2652   73.84 -0.2546  0.0188  0.2734  1096.2406  0.133894 -421.740693 -421.732067 -421.731123 -421.774504  31.723 -1682.945880 -1692.642777 -1702.125693 -1568.022627
33531    gdb_33532               C#CC1(COC1)C2CC2       2.27008    1.475580    1.119670   1.4643   80.65 -0.2517  0.0393  0.2910  1160.0222  0.158154 -385.815074 -385.806243 -385.805298 -385.848876  33.258 -1865.953860 -1877.299850 -1887.968131 -1737.910021
33532    gdb_33533               C#CC1(COC1)C1CN1       2.10408    1.665630    1.130870   1.8920   77.15 -0.2491  0.0335  0.2825  1115.6767  0.147125 -401.852960 -401.844406 -401.843462 -401.886298  32.231 -1741.123494 -1751.754124 -1761.830036 -1619.165865
33533    gdb_33534               C#CC1(COC1)C1CO1       2.08663    1.666540    1.122710   2.6537   73.60 -0.2533  0.0340  0.2873  1107.4537  0.134092 -421.735932 -421.727293 -421.726348 -421.769810  31.561 -1679.958310 -1689.647049 -1699.129337 -1565.077099
33534    gdb_33535               C#CC1(COC1)N2CC2       2.34567    1.530480    1.168620   2.4820   77.94 -0.2455  0.0304  0.2759  1110.5499  0.146114 -401.849105 -401.840387 -401.839443 -401.883006  32.364 -1738.704447 -1749.232166 -1759.308078 -1617.100106
33535    gdb_33536             C1CC(C1)(C#N)C2CC2       2.24393    1.490090    1.140230   3.9749   82.85 -0.2827  0.0320  0.3147  1169.9312  0.171631 -366.006171 -365.997452 -365.996508 -366.039755  33.060 -1973.598009 -1985.902833 -1997.164737 -1838.679809
33536    gdb_33537               N#CC1(CCC1)C1CN1       2.00605    1.699500    1.127710   3.4394   79.10 -0.2600  0.0255  0.2854  1134.2955  0.160399 -382.043261 -382.034725 -382.033781 -382.076701  32.119 -1848.268146 -1859.798624 -1870.467532 -1719.636959
33537    gdb_33538               N#CC1(CCC1)C1CO1       2.20855    1.562550    1.125840   2.5008   75.60 -0.2854  0.0250  0.3104  1125.7064  0.147775 -401.928300 -401.919853 -401.918909 -401.961756  31.259 -1788.400022 -1799.097796 -1809.173708 -1666.516439
33538    gdb_33539             C1CC(C1)(C#N)N2CC2       2.48529    1.478280    1.187430   2.7433   80.13 -0.2543  0.0222  0.2765  1123.5873  0.159642 -382.041171 -382.032620 -382.031676 -382.074559  32.199 -1846.956652 -1858.477718 -1869.146626 -1718.292834
33539    gdb_33540               N#CC1(CCN1)C1CC1       2.22497    1.569800    1.135850   3.0758   79.59 -0.2538  0.0212  0.2750  1139.9749  0.160375 -382.047873 -382.039301 -382.038357 -382.081392  32.281 -1851.162218 -1862.670105 -1873.339013 -1722.580603
33540    gdb_33541               N#CC1(CCN1)C1CN1       2.54234    1.438950    1.157400   2.6503   76.29 -0.2542  0.0096  0.2638  1119.3861  0.149174 -398.086260 -398.077842 -398.076898 -398.119604  31.337 -1726.646234 -1737.361578 -1747.437490 -1604.332180
33541    gdb_33542               N#CC1(CCN1)C1CO1       2.53499    1.455340    1.156590   3.3921   72.50 -0.2583  0.0130  0.2713  1103.1570  0.136355 -417.966488 -417.958135 -417.957191 -417.999906  30.583 -1663.759165 -1673.626744 -1683.109660 -1548.229110
33542    gdb_33543               N#CC1(CCO1)C1CC1       2.18989    1.650110    1.159000   4.2094   75.81 -0.2794  0.0075  0.2869  1108.3582  0.147609 -401.927079 -401.918580 -401.917636 -401.960671  31.410 -1787.633834 -1798.298977 -1808.374889 -1665.835592
33543    gdb_33544               N#CC1(CCO1)C1CN1       2.21231    1.672590    1.171560   5.0216   72.06 -0.2591 -0.0034  0.2556  1078.8801  0.136464 -417.965469 -417.957120 -417.956176 -417.999032  30.384 -1663.119733 -1672.989822 -1682.472738 -1547.680667
33544    gdb_33545               N#CC1(CCO1)C1CO1       2.16937    1.685570    1.153170   2.9915   68.57 -0.2779 -0.0015  0.2764  1072.2156  0.123545 -437.845944 -437.837657 -437.836713 -437.879542  29.719 -1600.387658 -1609.408100 -1618.298020 -1491.708120
33545    gdb_33546               N#CC1(CNC1)C1CO1       2.17397    1.606640    1.130070   3.4312   72.10 -0.2439  0.0221  0.2661  1101.1427  0.136647 -417.963744 -417.955425 -417.954481 -417.997156  30.344 -1662.037280 -1671.926194 -1681.409110 -1546.503461
33546    gdb_33547               C1CN1C2(CNC2)C#N       2.49548    1.489510    1.187280   3.6842   76.56 -0.2385  0.0198  0.2582  1100.8750  0.148479 -398.076529 -398.068091 -398.067147 -398.109925  31.292 -1720.539944 -1731.242738 -1741.318650 -1598.258520
33547    gdb_33548               C1CC1C2(COC2)C#N       2.32776    1.467260    1.128820   2.9121   75.48 -0.2690  0.0193  0.2883  1135.2940  0.147865 -401.922013 -401.913503 -401.912559 -401.955741  31.190 -1784.454873 -1795.113114 -1805.189026 -1662.741973
33548    gdb_33549               N#CC1(COC1)C1CN1       2.10650    1.676240    1.136950   1.9848   71.99 -0.2661  0.0122  0.2783  1090.6810  0.136721 -417.959092 -417.950859 -417.949915 -417.992317  30.211 -1659.118108 -1669.060988 -1678.543904 -1543.466945
33549    gdb_33550               N#CC1(COC1)C1CO1       2.10504    1.670190    1.129870   2.2153   68.45 -0.2716  0.0130  0.2846  1082.0591  0.123827 -437.841710 -437.833424 -437.832480 -437.875440  29.473 -1597.730785 -1606.751855 -1615.641775 -1489.134078
33550    gdb_33551               C1CN1C2(COC2)C#N       2.40892    1.520890    1.178670   2.3436   72.83 -0.2648  0.0117  0.2764  1086.0444  0.135732 -417.955313 -417.946889 -417.945945 -417.989146  30.385 -1656.746752 -1666.569778 -1676.052694 -1541.477114
33551    gdb_33552               C#CC1(CCC=C1)C#C       2.17242    1.572070    1.185590   0.9757   85.61 -0.2496  0.0080  0.2576  1112.6200  0.134169 -347.490137 -347.481413 -347.480469 -347.523354  33.480 -1799.071441 -1808.708096 -1818.191012 -1684.287494
33552    gdb_33553               C#CC1(CCC=C1)C#N       2.21216    1.566210    1.194940   4.0493   80.28 -0.2698 -0.0101  0.2597  1087.7888  0.123965 -363.597649 -363.589297 -363.588353 -363.630690  31.316 -1717.932017 -1726.912926 -1735.802846 -1609.415003
33553    gdb_33554               C#CC1(CNC=N1)C#C       2.20561    1.663730    1.225950   3.2574   77.90 -0.2347  0.0132  0.2479  1049.7832  0.111441 -379.595865 -379.587413 -379.586469 -379.628854  31.892 -1568.208369 -1576.237347 -1584.534271 -1466.036099
33554    gdb_33555               C#CC1(CNC=N1)C#N       2.24940    1.657600    1.236250   5.8197   72.65 -0.2522 -0.0051  0.2472  1024.7492  0.101087 -395.702169 -395.694050 -395.693105 -395.735027  29.838 -1486.310915 -1493.659673 -1501.362973 -1390.433815
33555    gdb_33556               C#CC1(COC=N1)C#C       2.18897    1.677080    1.216930   1.6070   73.64 -0.2634  0.0036  0.2670  1036.9137  0.099004 -399.475279 -399.466944 -399.466000 -399.508772  30.588 -1504.810508 -1512.024351 -1519.728279 -1409.692066
33556    gdb_33557               C#CC1(COC=N1)C#N       2.22012    1.675520    1.225750   4.0668   68.48 -0.2860 -0.0160  0.2700  1012.2457  0.088685 -415.579868 -415.571889 -415.570945 -415.613175  28.498 -1421.836875 -1428.384932 -1435.495863 -1332.979091
33557    gdb_33558               C#CC1(NCC=C1)C#N       2.24014    1.606300    1.212210   3.3400   77.29 -0.2490 -0.0139  0.2351  1060.0485  0.112176 -379.633221 -379.624931 -379.623987 -379.666144  30.917 -1591.649596 -1599.780230 -1608.077154 -1489.435910
33558    gdb_33559               C#CC1(C=CCO1)C#C       2.17023    1.668570    1.220960   1.8205   79.27 -0.2531 -0.0008  0.2523  1061.6498  0.109569 -383.405413 -383.396855 -383.395911 -383.438774  31.999 -1609.573135 -1617.536224 -1625.833148 -1507.994488
33559    gdb_33560               C#CC1(OCC=C1)C#N       2.20031    1.667050    1.229510   4.5717   73.84 -0.2757 -0.0202  0.2555  1036.9475  0.099277 -399.510812 -399.502616 -399.501672 -399.543970  29.909 -1527.107785 -1534.408852 -1542.112780 -1431.779128
33560    gdb_33561             C1CC(C=C1)(C#N)C#N       2.20208    1.581900    1.202710   5.1296   74.98 -0.2904 -0.0285  0.2618  1063.0813  0.113583 -379.701669 -379.693647 -379.692703 -379.734599  29.298 -1634.601332 -1642.900138 -1651.197062 -1532.392038
33561    gdb_33562               N#CC1(CNC=N1)C#N       2.23457    1.678600    1.244440   6.8780   67.47 -0.2706 -0.0236  0.2469  1000.5134  0.090609 -411.804867 -411.797054 -411.796109 -411.837606  27.916 -1402.150663 -1408.802258 -1415.912563 -1312.576263
33562    gdb_33563             C1C(N=CO1)(C#N)C#N       2.23096    1.686170    1.235040   4.6401   63.43 -0.3085 -0.0367  0.2718   987.7170  0.078223 -431.680847 -431.673223 -431.672279 -431.713792  26.538 -1336.597935 -1342.479577 -1348.997513 -1253.890366
33563    gdb_33564             C1C=CC(N1)(C#N)C#N       2.22262    1.624360    1.218220   5.1458   71.95 -0.2690 -0.0324  0.2366  1036.7455  0.101722 -395.736825 -395.728844 -395.727900 -395.769650  28.976 -1508.057867 -1515.493221 -1523.197149 -1412.160059
33564    gdb_33565             C1C=CC(O1)(C#N)C#N       2.20536    1.679060    1.237680   5.6189   68.52 -0.2974 -0.0401  0.2573  1012.7550  0.088827 -415.612552 -415.604693 -415.603749 -415.645477  27.962 -1442.346379 -1448.969737 -1456.080669 -1353.248886
33565    gdb_33566                C#CC1(CCCC1)C#C       2.23470    1.480480    1.169050   0.8784   86.40 -0.2553  0.0333  0.2886  1151.8472  0.158165 -348.699460 -348.690273 -348.689329 -348.733409  34.968 -1930.080887 -1941.204112 -1951.873020 -1802.385316
33566    gdb_33567                C#CC1(CCCC1)C#N       2.28162    1.474560    1.179300   3.8853   81.21 -0.2778  0.0138  0.2916  1127.1801  0.147859 -364.807186 -364.798294 -364.797350 -364.841368  32.866 -1849.075750 -1859.494910 -1869.570822 -1727.903762
33567    gdb_33568                C#CC1(CCCN1)C#N       2.24301    1.533180    1.192230   4.6058   77.89 -0.2494  0.0063  0.2557  1098.9378  0.136472 -380.844352 -380.835531 -380.834587 -380.879140  32.152 -1723.793578 -1733.368111 -1742.851027 -1609.379235
33568    gdb_33569                C#CC1(CCCO1)C#C       2.17408    1.587460    1.190320   1.9113   80.14 -0.2529  0.0143  0.2672  1106.4625  0.133731 -384.616764 -384.607843 -384.606898 -384.650727  33.429 -1741.855170 -1751.367579 -1760.849867 -1627.283322
33569    gdb_33570                C#CC1(CCCO1)C#N       2.21725    1.580980    1.199870   4.2803   74.92 -0.2763 -0.0053  0.2710  1081.6747  0.123435 -400.722902 -400.714336 -400.713392 -400.756562  31.370 -1659.853549 -1668.699543 -1677.589463 -1551.468939
33570    gdb_33571                C#CC1(CCOC1)C#C       2.25816    1.523370    1.175570   1.2202   79.63 -0.2493  0.0278  0.2771  1106.2963  0.134125 -384.616559 -384.607591 -384.606646 -384.650400  33.292 -1741.726531 -1751.209447 -1760.691735 -1627.078126
33571    gdb_33572                C#CC1(CCOC1)C#N       2.23724    1.531340    1.174140   4.3021   74.50 -0.2736  0.0083  0.2819  1089.6252  0.124007 -400.722850 -400.714262 -400.713318 -400.757330  31.078 -1659.820918 -1668.653108 -1677.543028 -1551.950866
33572    gdb_33573                C#CC1(COCO1)C#C       2.17131    1.639900    1.192120   1.1608   73.04 -0.2641  0.0034  0.2675  1064.9712  0.110064 -420.537219 -420.528646 -420.527701 -420.570801  31.558 -1555.606734 -1563.559783 -1571.856079 -1453.910743
33573    gdb_33574                C#CC1(COCO1)C#N       2.17729    1.647100    1.197940   3.0223   67.92 -0.2862 -0.0186  0.2676  1041.3722  0.099678 -436.641325 -436.633074 -436.632130 -436.674900  29.532 -1472.330014 -1479.595941 -1487.299869 -1377.007005
33574    gdb_33575                C#CC1(OCCO1)C#C       2.18586    1.687120    1.225980   1.3261   73.30 -0.2621  0.0049  0.2670  1053.5104  0.109620 -420.536159 -420.527524 -420.526579 -420.569968  31.731 -1554.941574 -1562.855718 -1571.152014 -1453.388028
33575    gdb_33576                C#CC1(OCCO1)C#N       2.25919    1.667590    1.239130   3.8199   68.05 -0.2907 -0.0142  0.2765  1027.1717  0.099248 -436.640525 -436.632191 -436.631247 -436.674198  29.734 -1471.828007 -1479.041851 -1486.745779 -1376.566493
33576    gdb_33577              C1CCC(C1)(C#N)C#N       2.26510    1.490670    1.186460   4.8842   75.95 -0.3266 -0.0084  0.3182  1101.6414  0.137546 -380.911398 -380.902862 -380.901918 -380.945281  30.847 -1765.865547 -1775.618919 -1785.101835 -1650.883308
33577    gdb_33578              C1CC(NC1)(C#N)C#N       2.27895    1.531170    1.201410   4.5837   72.92 -0.2717 -0.0149  0.2569  1075.1386  0.126004 -396.948378 -396.939868 -396.938924 -396.983075  30.229 -1640.466658 -1649.347166 -1658.237086 -1532.372585
33578    gdb_33579              C1CC(OC1)(C#N)C#N       2.17776    1.608590    1.203160   5.5677   69.72 -0.3031 -0.0284  0.2747  1059.2015  0.113023 -416.824931 -416.816712 -416.815768 -416.858417  29.410 -1575.273493 -1583.448053 -1591.744977 -1473.157071
33579    gdb_33580                C1CNCC1(C#N)C#N       2.20845    1.535000    1.178490   4.0815   73.20 -0.2649 -0.0113  0.2536  1082.5101  0.126425 -396.949802 -396.941451 -396.940507 -396.983791  30.077 -1641.360231 -1650.340512 -1659.230432 -1532.821882
33580    gdb_33581                C1COCC1(C#N)C#N       2.15593    1.567560    1.172210   4.1403   69.56 -0.2966 -0.0147  0.2819  1069.9016  0.113719 -416.825745 -416.817589 -416.816645 -416.859668  29.045 -1575.784286 -1583.998378 -1592.295302 -1473.942085
33581    gdb_33582              C1C(OCO1)(C#N)C#N       2.20980    1.650220    1.208990   4.1540   62.88 -0.3127 -0.0405  0.2722  1015.5681  0.089229 -452.742018 -452.734122 -452.733177 -452.775145  27.617 -1386.911607 -1393.511119 -1400.621423 -1297.684847
33582    gdb_33583              C1COC(O1)(C#N)C#N       2.17317    1.715280    1.234230   5.6875   63.04 -0.3219 -0.0373  0.2846  1009.8402  0.088676 -452.740020 -452.732009 -452.731065 -452.773652  27.895 -1385.657844 -1392.185192 -1399.296124 -1296.747976
33583    gdb_33584             C#CC12C3C1C1C3CC21       3.83790    1.504630    1.362300   0.9834   83.31 -0.2268  0.0391  0.2659   974.6167  0.136705 -347.449150 -347.442448 -347.441504 -347.479944  28.244 -1773.351729 -1784.257208 -1793.740124 -1657.047329
33584    gdb_33585             C#CC12C3C1C1C3CN21       3.91254    1.562430    1.410710   1.9530   79.34 -0.2257  0.0236  0.2493   936.3660  0.124933 -363.480250 -363.473684 -363.472740 -363.510950  27.362 -1644.263088 -1654.364728 -1663.254648 -1534.277075
33585    gdb_33586             C#CC12C3C1C1C3OC21       3.98430    1.517680    1.371920   1.8498   75.51 -0.2374  0.0335  0.2709   935.9951  0.112660 -383.369512 -383.363066 -383.362122 -383.400178  26.720 -1587.044935 -1596.333323 -1604.630247 -1483.775151
33586    gdb_33587             C#CC12C3C1N1C3CC21       3.99647    1.502240    1.366810   1.3282   79.44 -0.2215  0.0304  0.2519   955.4720  0.125166 -363.487586 -363.481000 -363.480055 -363.518338  27.292 -1648.866494 -1658.955583 -1667.844876 -1538.913112
33587    gdb_33588             C#CC12C3C1N1CC2C31       4.01122    1.508580    1.375960   0.9877   79.85 -0.2151  0.0314  0.2466   950.1238  0.125074 -363.482020 -363.475441 -363.474497 -363.512748  27.355 -1645.373779 -1655.467261 -1664.357181 -1535.405336
33588    gdb_33589           C#CC12C3C4C(CC14)N23       3.91376    1.540940    1.392740   2.0595   79.37 -0.2309  0.0295  0.2605   945.6288  0.124942 -363.488661 -363.482085 -363.481141 -363.519378  27.338 -1649.541066 -1659.636431 -1668.526351 -1539.565721
33589    gdb_33590             C#CC12C3C4CC1C4N23       3.97525    1.514630    1.372180   2.1120   79.05 -0.2299  0.0203  0.2502   953.9816  0.125220 -363.492220 -363.485660 -363.484716 -363.522944  27.201 -1651.774370 -1661.879775 -1670.769695 -1541.803418
33590    gdb_33591             C#CC12C3C4NC1C4N23       4.05018    1.527980    1.381070   1.9516   75.53 -0.2273  0.0182  0.2455   931.8004  0.113755 -379.526392 -379.519984 -379.519040 -379.557018  26.459 -1524.613437 -1533.925043 -1542.221967 -1420.958362
33591    gdb_33592             C#CC12C3C4OC1C4N23       4.12465    1.526760    1.381090   0.5827   71.50 -0.2456  0.0123  0.2579   915.8048  0.101029 -399.410135 -399.403826 -399.402881 -399.440733  25.708 -1463.932061 -1472.417238 -1480.120539 -1366.996981
33592    gdb_33593             N#CC12C3C1C1C3CC21       3.83920    1.515220    1.371600   4.6253   77.19 -0.2635  0.0179  0.2814   947.2700  0.126660 -363.556784 -363.550486 -363.549542 -363.587394  25.952 -1692.288862 -1702.558674 -1711.448594 -1582.246373
33593    gdb_33594             N#CC12C3C1C1C3CN21       3.91446    1.573890    1.420500   5.1293   73.26 -0.2480  0.0012  0.2492   909.7403  0.114790 -379.585849 -379.579671 -379.578727 -379.616369  25.142 -1561.923239 -1571.379172 -1579.676096 -1458.201649
33594    gdb_33595             N#CC12C3C1C1C3NC21       3.91600    1.529290    1.381120   5.4487   73.56 -0.2429  0.0166  0.2595   924.8613  0.115239 -379.591433 -379.585283 -379.584339 -379.621948  25.211 -1565.427250 -1574.900753 -1583.197677 -1461.702522
33595    gdb_33596             N#CC12C3C1C1C3OC21       3.98953    1.527360    1.380720   4.6964   69.56 -0.2704  0.0113  0.2817   909.1263  0.102561 -399.475946 -399.469896 -399.468952 -399.506429  24.451 -1505.229056 -1513.876758 -1521.580686 -1408.221812
33596    gdb_33597             N#CC12C3C1N1C3CC21       3.99674    1.512360    1.375740   3.4484   73.48 -0.2473  0.0081  0.2555   928.4094  0.115021 -379.593850 -379.587653 -379.586708 -379.624424  25.067 -1566.943939 -1576.387949 -1584.684246 -1463.256234
33597    gdb_33598             N#CC12C3C1N1CC2C31       4.00955    1.519730    1.385590   3.5505   73.84 -0.2420  0.0098  0.2519   922.8114  0.114989 -379.588770 -379.582593 -379.581649 -379.619314  25.078 -1563.756193 -1573.212754 -1581.509678 -1460.049663
33598    gdb_33599           N#CC12C3C4C(CC14)N23       3.91697    1.551490    1.401760   5.2214   73.33 -0.2570  0.0074  0.2644   919.0703  0.114746 -379.594074 -379.587874 -379.586930 -379.624618  25.168 -1567.084501 -1576.526629 -1584.823553 -1463.377971
33599    gdb_33600             N#CC12C3C4CC1C4N23       3.97687    1.524360    1.380980   5.0939   72.99 -0.2569 -0.0022  0.2547   927.4173  0.115009 -379.597216 -379.591031 -379.590087 -379.627768  25.039 -1569.056134 -1578.507675 -1586.804599 -1465.354624
33600    gdb_33601             N#CC12C3C4NC1C4N23       4.05457    1.537720    1.390040   5.4849   69.54 -0.2494 -0.0046  0.2448   905.3302  0.103475 -395.630842 -395.624799 -395.623854 -395.661302  24.338 -1441.552580 -1450.204047 -1457.907347 -1344.170714
33601    gdb_33602             N#CC12C3C4OC1C4N23       4.13199    1.535320    1.389350   4.3236   65.61 -0.2767 -0.0109  0.2657   889.7402  0.090753 -415.513786 -415.507840 -415.506896 -415.544216  23.579 -1380.369825 -1388.193608 -1395.304540 -1289.706698
33602    gdb_33603             C#CC12C3C1C1CC3C21       5.03583    1.276970    1.264100   0.9471   84.47 -0.2219  0.0391  0.2609  1031.5690  0.136857 -347.450259 -347.443553 -347.442608 -347.481069  28.181 -1774.047637 -1784.950606 -1794.432894 -1657.753276
33603    gdb_33604             C#CC12C3C1C1CC3N21       5.08496    1.318430    1.311040   2.0910   80.62 -0.2299  0.0208  0.2508   993.7616  0.125243 -363.487917 -363.481339 -363.480395 -363.518651  27.226 -1649.074199 -1659.168309 -1668.058229 -1539.109522
33604    gdb_33605             C#CC12C3C1C1OC3C21       5.28668    1.277920    1.273150   0.8527   75.83 -0.2354  0.0320  0.2674   988.7680  0.112759 -383.370460 -383.364015 -383.363071 -383.401124  26.679 -1587.639813 -1596.928829 -1605.225753 -1484.368774
33605    gdb_33606             C#CC12C3C1N1CC3C21       5.17660    1.300370    1.284130   1.6645   80.37 -0.2230  0.0308  0.2538  1002.6999  0.125167 -363.481427 -363.474855 -363.473911 -363.512158  27.269 -1645.001666 -1655.099541 -1663.989461 -1535.035106
33606    gdb_33607           C#CC12C3C4CC(C14)N23       5.20008    1.305130    1.292660   2.0060   80.54 -0.2269  0.0216  0.2485  1000.6569  0.125106 -363.490285 -363.483703 -363.482759 -363.521014  27.268 -1650.560141 -1660.651740 -1669.541660 -1540.592326
33607    gdb_33608             N#CC12C3C1C1CC3C21       5.03495    1.283600    1.270800   4.6668   78.10 -0.2570  0.0179  0.2749  1003.1046  0.126822 -363.557658 -363.551348 -363.550404 -363.588297  25.898 -1692.837304 -1703.099587 -1711.989507 -1582.813014
33608    gdb_33609             N#CC12C3C1C1CC3N21       5.08488    1.325490    1.317880   5.2629   74.24 -0.2521 -0.0014  0.2507   966.1917  0.115017 -379.592935 -379.586721 -379.585777 -379.623515  25.081 -1566.369768 -1575.803111 -1584.100035 -1462.685828
33609    gdb_33610             N#CC12C3C1C1OC3C21       5.28263    1.284760    1.280390   2.8540   69.81 -0.2721  0.0105  0.2827   960.4570  0.102649 -399.476817 -399.470759 -399.469814 -399.507317  24.432 -1505.775616 -1514.418298 -1522.121598 -1408.779040
33610    gdb_33611             N#CC12C3C1N1CC3C21       5.17601    1.307000    1.290870   4.5472   74.17 -0.2454  0.0087  0.2542   974.6554  0.115032 -379.587412 -379.581220 -379.580276 -379.617978  25.056 -1562.904036 -1572.351184 -1580.648108 -1459.211311
33611    gdb_33612           N#CC12C3C4CC(C14)N23       5.19934    1.311580    1.299000   5.1013   74.24 -0.2549 -0.0007  0.2542   973.1731  0.114891 -379.595132 -379.588917 -379.587972 -379.625702  25.119 -1567.748405 -1577.181121 -1585.477417 -1464.058191
33612    gdb_33613             C#CC12C3C4C1CC2N34       3.56457    1.621070    1.433530   1.4084   79.04 -0.2253  0.0263  0.2516   929.0285  0.125064 -363.490975 -363.484384 -363.483440 -363.521721  27.340 -1650.993122 -1661.079074 -1669.968994 -1541.035975
33613    gdb_33614             C#CC12C3C4C3C1CC24       3.43691    1.624500    1.430600   0.7504   82.85 -0.2314  0.0365  0.2679   948.2104  0.136723 -347.449340 -347.442635 -347.441691 -347.480126  28.284 -1773.470956 -1784.374552 -1793.857468 -1657.161535
33614    gdb_33615             C#CC12C3C4C3C1OC24       3.57585    1.632480    1.429890   1.6481   74.92 -0.2447  0.0255  0.2702   914.7744  0.112681 -383.369207 -383.362764 -383.361820 -383.399861  26.736 -1586.853544 -1596.143815 -1604.440739 -1483.576231
33615    gdb_33616             C#CC12C3C4C3N1CC24       3.58221    1.654480    1.470060   1.7158   78.81 -0.2245  0.0170  0.2415   916.5417  0.124986 -363.479968 -363.473410 -363.472466 -363.510650  27.375 -1644.086130 -1654.192790 -1663.082710 -1534.088823
33616    gdb_33617             C#CC12C3CC1C1C3N21       3.45544    1.660980    1.457550   2.0726   78.80 -0.2340  0.0152  0.2492   922.6104  0.125245 -363.493109 -363.486539 -363.485595 -363.523840  27.236 -1652.332226 -1662.431356 -1671.321276 -1542.365666
33617    gdb_33618             C#CC12C3NC1C1C3N21       3.53113    1.670090    1.460640   1.8551   75.26 -0.2329  0.0124  0.2453   903.2725  0.113900 -379.533356 -379.526946 -379.526001 -379.563984  26.424 -1528.983409 -1538.293760 -1546.590057 -1425.329590
33618    gdb_33619             C#CC12C3OC1C1C3N21       3.59230    1.668490    1.455480   0.2926   71.14 -0.2521  0.0044  0.2565   889.5072  0.101040 -399.410588 -399.404272 -399.403327 -399.441192  25.729 -1464.216323 -1472.697107 -1480.400408 -1367.285008
33619    gdb_33620             N#CC12C3C4C1CC2N34       3.56125    1.634230    1.443710   3.2126   73.04 -0.2513  0.0046  0.2559   902.6733  0.114868 -379.596690 -379.590470 -379.589526 -379.627266  25.182 -1568.726064 -1578.155642 -1586.452566 -1465.039615
33620    gdb_33621             N#CC12C3C4C3C1CC24       3.43411    1.638130    1.440930   4.4078   76.68 -0.2619  0.0152  0.2771   921.6829  0.126615 -363.556332 -363.550010 -363.549065 -363.586943  26.072 -1692.005227 -1702.259980 -1711.149272 -1581.963367
33621    gdb_33622             N#CC12C3C4C3C1NC24       3.51320    1.646580    1.444250   5.2572   73.01 -0.2574  0.0118  0.2692   902.4024  0.115342 -379.597177 -379.591015 -379.590071 -379.627682  25.252 -1569.031661 -1578.497634 -1586.794558 -1465.300658
33622    gdb_33623             N#CC12C3C4C3C1OC24       3.57491    1.645670    1.440000   4.2266   68.96 -0.2743  0.0028  0.2772   888.4588  0.102465 -399.474522 -399.468444 -399.467500 -399.505008  24.589 -1504.335483 -1512.965615 -1520.669543 -1407.330122
33623    gdb_33624             N#CC12C3C4C3N1CC24       3.57869    1.668520    1.480400   4.7612   72.70 -0.2467 -0.0049  0.2418   890.7424  0.114702 -379.584444 -379.578237 -379.577293 -379.614964  25.291 -1561.041589 -1570.479324 -1578.776248 -1457.319999
33624    gdb_33625             N#CC12C3CC1C1C3N21       3.45333    1.674790    1.468120   4.9722   72.62 -0.2566 -0.0073  0.2493   896.7058  0.114997 -379.597448 -379.591240 -379.590296 -379.628008  25.124 -1569.201716 -1578.638824 -1586.935748 -1465.505226
33625    gdb_33626             N#CC12C3NC1C1C3N21       3.52856    1.684420    1.471380   5.4503   69.16 -0.2537 -0.0104  0.2433   877.4216  0.103621 -395.636946 -395.630892 -395.629948 -395.667401  24.338 -1445.382895 -1454.027459 -1461.731387 -1347.997891
33626    gdb_33627             N#CC12C3OC1C1C3N21       3.59189    1.681590    1.465580   3.9543   65.14 -0.2763 -0.0193  0.2570   863.9461  0.090685 -415.513053 -415.507081 -415.506137 -415.543493  23.683 -1379.909861 -1387.717328 -1394.828260 -1289.253009
33627    gdb_33628              C#CC12C3CC1=CCC23       3.06086    1.551650    1.358210   1.4674   87.59 -0.2161 -0.0384  0.1777  1001.8613  0.135708 -347.420779 -347.413522 -347.412577 -347.452126  29.683 -1755.548671 -1766.105883 -1775.588171 -1639.591283
33628    gdb_33629              C#CC12C3CC1=CCN23       3.14196    1.583000    1.398720   1.4007   83.35 -0.2187 -0.0524  0.1663   969.2386  0.123613 -363.449229 -363.442069 -363.441125 -363.480486  29.030 -1624.797131 -1634.526031 -1643.415951 -1515.160641
33629    gdb_33630              C#CC12C3CC=C1CN23       3.22784    1.547710    1.375090   1.2587   84.07 -0.2176 -0.0442  0.1734   977.7472  0.123795 -363.453197 -363.446018 -363.445074 -363.484469  29.032 -1627.287087 -1637.004064 -1645.893984 -1517.660009
33630    gdb_33631              C#CC12C3CN=C1NC23       3.17912    1.551690    1.357200   2.9994   79.56 -0.2279 -0.0637  0.1642   965.5861  0.111875 -379.494245 -379.487145 -379.486200 -379.525532  28.471 -1504.440905 -1513.318275 -1521.614571 -1401.200614
33631    gdb_33632              C#CC12C3CN=C1OC23       3.20630    1.553540    1.369580   3.3129   74.96 -0.2250 -0.0679  0.1571   948.7303  0.098757 -399.370082 -399.362965 -399.362021 -399.401418  28.127 -1438.798443 -1446.776593 -1454.480521 -1342.326465
33632    gdb_33633              N#CC12C3CC1=CCC23       3.06582    1.563620    1.366700   4.9215   81.40 -0.2345 -0.0561  0.1784   974.8085  0.125640 -363.528028 -363.521169 -363.520225 -363.559186  27.431 -1674.244213 -1684.161992 -1693.051912 -1564.545599
33633    gdb_33634              N#CC12C3CC1=CCN23       3.14759    1.594890    1.406810   5.0537   77.24 -0.2379 -0.0709  0.1670   943.0195  0.113396 -379.554447 -379.547656 -379.546712 -379.585530  26.893 -1542.218202 -1551.289472 -1559.586396 -1438.849899
33634    gdb_33635              N#CC12C3CC=C1CN23       3.23093    1.559550    1.383000   4.8442   77.93 -0.2369 -0.0627  0.1742   951.4066  0.113529 -379.557956 -379.551140 -379.550196 -379.589057  26.927 -1544.420131 -1553.475713 -1561.772637 -1441.063123
33635    gdb_33636              N#CC12C3CN=C1NC23       3.18974    1.559930    1.362930   2.8550   73.74 -0.2512 -0.0837  0.1674   939.8172  0.101653 -395.599111 -395.592388 -395.591443 -395.630219  26.311 -1421.641092 -1429.865853 -1437.569153 -1324.665851
33636    gdb_33637              N#CC12C3CN=C1OC23       3.21919    1.561570    1.374830   3.7296   69.30 -0.2477 -0.0885  0.1593   923.2934  0.088494 -415.473541 -415.466793 -415.465849 -415.504701  26.003 -1355.115726 -1362.436246 -1369.547178 -1264.910679
33637    gdb_33638              C#CC12C3C=CC1CN23       3.37487    1.492570    1.418500   1.6170   81.07 -0.2324 -0.0118  0.2206   968.3408  0.125163 -363.529763 -363.522852 -363.521907 -363.560792  28.362 -1675.332941 -1685.218090 -1694.107383 -1565.553379
33638    gdb_33639              C#CC12C3CC1C=CC23       3.20575    1.490950    1.396500   0.7090   84.71 -0.2253  0.0024  0.2277   993.8706  0.136982 -347.494651 -347.487620 -347.486676 -347.525764  29.196 -1801.904016 -1812.603045 -1822.085961 -1685.799791
33639    gdb_33640              C#CC12C3CC1N=CN23       3.41916    1.531200    1.439980   1.8393   76.20 -0.2506 -0.0217  0.2289   939.4621  0.113637 -379.591202 -379.584483 -379.583539 -379.622125  27.171 -1565.282295 -1574.398746 -1582.695670 -1461.813591
33640    gdb_33641              C#CC12C3CN1C=NC23       3.42534    1.544670    1.449000   1.8720   76.32 -0.2405 -0.0201  0.2204   933.8996  0.113646 -379.580576 -379.573841 -379.572896 -379.611518  27.197 -1558.614384 -1567.720795 -1576.017091 -1455.157603
33641    gdb_33642              C#CC12C3OC1C=CC23       3.36831    1.497530    1.400140   1.1048   77.03 -0.2315 -0.0139  0.2176   956.9599  0.112563 -383.407855 -383.401047 -383.400102 -383.438843  27.854 -1611.105512 -1620.166742 -1628.463039 -1508.037786
33642    gdb_33643              N#CC12C3C=CC1CN23       3.37527    1.502890    1.426910   4.5743   74.79 -0.2559 -0.0309  0.2250   942.2992  0.114927 -379.634240 -379.627693 -379.626748 -379.665100  26.241 -1592.289027 -1601.513410 -1609.809706 -1488.780790
33643    gdb_33644              N#CC12C3CC1C=CC23       3.20726    1.501960    1.406060   4.3163   78.38 -0.2470 -0.0158  0.2312   966.8251  0.126940 -363.601674 -363.595045 -363.594101 -363.632597  26.920 -1720.457741 -1730.519847 -1739.409767 -1610.611663
33644    gdb_33645              N#CC12C3CC1N=CN23       3.42498    1.540840    1.447960   3.9407   70.19 -0.2738 -0.0416  0.2323   913.7869  0.103349 -395.694646 -395.688286 -395.687341 -395.725401  25.079 -1481.590165 -1490.042711 -1497.746011 -1384.393413
33645    gdb_33646              N#CC12C3CN1C=NC23       3.42968    1.555750    1.458900   4.0822   70.20 -0.2613 -0.0396  0.2216   907.6688  0.103381 -395.684336 -395.677968 -395.677024 -395.715107  25.070 -1475.120547 -1483.568073 -1491.272001 -1377.933835
33646    gdb_33647              N#CC12C3NC1C=CC23       3.31386    1.507300    1.410400   4.6867   75.16 -0.2517 -0.0249  0.2268   945.1377  0.115472 -379.640905 -379.634417 -379.633473 -379.671727  26.203 -1596.471375 -1605.732780 -1614.029704 -1492.939292
33647    gdb_33648              N#CC12C3OC1C=CC23       3.37190    1.507420    1.409050   3.3903   71.01 -0.2596 -0.0328  0.2268   930.3589  0.102385 -399.513255 -399.506826 -399.505882 -399.544072  25.659 -1528.640789 -1537.050665 -1544.754593 -1431.843134
33648    gdb_33649               C#CC12C3CC1CC2C3       2.79565    1.481590    1.481390   0.7081   86.76 -0.2389  0.0411  0.2800  1021.8005  0.160481 -348.687552 -348.680153 -348.679209 -348.719017  30.560 -1922.608510 -1934.853720 -1945.522629 -1793.354206
33649    gdb_33650               C#CC12C3CC1CN2C3       2.88911    1.526860    1.507950   1.7618   82.84 -0.2120  0.0231  0.2351   988.5830  0.148867 -364.716637 -364.709431 -364.708487 -364.747937  29.567 -1792.255438 -1803.732577 -1813.808489 -1669.274969
33650    gdb_33651               C#CC12C3CC1OC2C3       2.94234    1.490900    1.487600   1.4291   79.38 -0.2464  0.0297  0.2761   981.6247  0.136416 -384.609252 -384.602136 -384.601191 -384.640540  28.980 -1737.141322 -1747.786385 -1757.268673 -1620.890888
33651    gdb_33652               C#CC12C3CN1CC2N3       2.96917    1.528280    1.506620   1.7187   79.36 -0.2196  0.0175  0.2372   968.2907  0.137444 -380.752380 -380.745306 -380.744362 -380.783591  28.946 -1666.080321 -1676.751111 -1686.234027 -1549.421377
33652    gdb_33653               C#CC12C3CN1CC2O3       3.03955    1.531630    1.516290   0.3865   75.70 -0.2206  0.0114  0.2320   949.2650  0.124639 -400.636383 -400.629434 -400.628490 -400.667538  28.055 -1605.562098 -1615.422774 -1624.312694 -1495.605578
33653    gdb_33654               N#CC12C3CC1CC2C3       2.79212    1.493380    1.493370   4.3433   80.60 -0.2766  0.0207  0.2973   994.8397  0.150478 -364.795374 -364.788373 -364.787429 -364.826642  28.308 -1841.663614 -1853.269393 -1863.345305 -1718.663065
33654    gdb_33655               N#CC12C3CC1CN2C3       2.88409    1.538510    1.520600   4.8408   76.72 -0.2325  0.0020  0.2345   962.3888  0.138693 -380.822206 -380.815364 -380.814420 -380.853338  27.439 -1709.896764 -1720.713137 -1730.196053 -1593.188248
33655    gdb_33656               N#CC12C3CC1NC2C3       2.87055    1.504480    1.500880   4.8732   77.19 -0.2375  0.0158  0.2533   971.3092  0.139122 -380.836216 -380.829366 -380.828422 -380.867372  27.549 -1718.688165 -1729.499518 -1738.982434 -1601.994709
33656    gdb_33657               N#CC12C3CC1OC2C3       2.93932    1.501930    1.498650   3.5333   73.45 -0.2646  0.0078  0.2725   955.1712  0.126259 -400.715193 -400.708450 -400.707506 -400.746308  26.816 -1655.016082 -1665.006025 -1673.895945 -1545.034462
33657    gdb_33658               N#CC12C3CN1CC2N3       2.96509    1.539220    1.518660   3.6946   73.36 -0.2401 -0.0038  0.2363   942.3130  0.127169 -396.857194 -396.850471 -396.849527 -396.888246  26.873 -1583.247878 -1593.249744 -1602.139664 -1472.866534
33658    gdb_33659               N#CC12C3CN1CC2O3       3.03514    1.542590    1.528250   3.4241   69.78 -0.2412 -0.0108  0.2304   923.4882  0.114311 -416.739898 -416.733289 -416.732345 -416.770899  26.022 -1521.914520 -1531.099370 -1539.396294 -1418.238738
33659    gdb_33660               C#CC12C3CC1CCC23       2.98425    1.433360    1.356100   0.8806   86.76 -0.2257  0.0441  0.2698  1052.3175  0.160988 -348.711291 -348.703836 -348.702892 -348.742872  30.643 -1937.504946 -1949.715016 -1960.383924 -1808.323433
33660    gdb_33661               C#CC12C3CC1CCN23       3.05743    1.471250    1.394140   1.7656   82.91 -0.2366  0.0337  0.2703  1018.3235  0.149119 -364.747080 -364.739807 -364.738863 -364.778512  29.691 -1811.358694 -1822.793791 -1832.869703 -1688.461057
33661    gdb_33662               C#CC12C3CC1COC23       3.12711    1.460090    1.371580   1.2130   79.53 -0.2271  0.0345  0.2616  1004.6296  0.136910 -384.627342 -384.620170 -384.619226 -384.658726  29.032 -1748.492960 -1759.102882 -1768.585798 -1632.302766
33662    gdb_33663               C#CC12C3CC1OCC23       3.12275    1.456010    1.370000   1.4864   79.83 -0.2335  0.0370  0.2705  1007.1743  0.136954 -384.629875 -384.622692 -384.621748 -384.661279  29.050 -1750.082440 -1760.685460 -1770.168376 -1633.904797
33663    gdb_33664               C#CC12C3CCC1CN23       3.14202    1.430860    1.375690   2.0160   82.94 -0.2259  0.0250  0.2510  1027.3576  0.149239 -364.746384 -364.739089 -364.738145 -364.777822  29.756 -1810.921948 -1822.343239 -1832.419151 -1688.028075
33664    gdb_33665               C#CC12C3CCC1OC23       3.15365    1.433260    1.364580   1.2591   79.07 -0.2278  0.0347  0.2625  1013.5378  0.136755 -384.627201 -384.619984 -384.619040 -384.658660  29.163 -1748.404481 -1758.986166 -1768.469082 -1632.261351
33665    gdb_33666               C#CC12C3CN1CCC23       3.07270    1.481550    1.409350   1.7191   83.03 -0.2275  0.0315  0.2591  1011.1873  0.149276 -364.740644 -364.733399 -364.732455 -364.772024  29.675 -1807.320046 -1818.772713 -1828.848625 -1684.389778
33666    gdb_33667               C#CC12C3COC1CN23       3.28297    1.453180    1.387900   0.5093   76.09 -0.2355  0.0167  0.2521   983.1535  0.125156 -400.663162 -400.656132 -400.655187 -400.694436  28.179 -1622.366161 -1632.176009 -1641.065302 -1512.484315
33667    gdb_33668               C#CC12C3NC1COC23       3.23575    1.462790    1.380150   0.4288   75.70 -0.2192  0.0309  0.2501   981.6380  0.125567 -400.663984 -400.656980 -400.656036 -400.695256  28.163 -1622.881974 -1632.708137 -1641.598057 -1512.998873
33668    gdb_33669               C#CC12C3OC1COC23       3.28403    1.462490    1.376150   1.3241   71.97 -0.2296  0.0245  0.2541   968.3517  0.112492 -420.537796 -420.530867 -420.529923 -420.569051  27.572 -1555.968806 -1564.953480 -1573.250404 -1452.812602
33669    gdb_33670               N#CC12C3CC1CCC23       2.98663    1.442680    1.365180   4.5134   80.64 -0.2641  0.0236  0.2877  1024.8671  0.151004 -364.819423 -364.812380 -364.811436 -364.850813  28.329 -1856.754578 -1868.334001 -1878.409913 -1733.830585
33670    gdb_33671               N#CC12C3CC1CCN23       3.05724    1.481640    1.403050   4.9668   76.92 -0.2642  0.0122  0.2764   991.5924  0.138971 -380.853259 -380.846360 -380.845416 -380.884520  27.521 -1729.382801 -1740.163406 -1749.646322 -1612.755233
33671    gdb_33672               N#CC12C3CC1COC23       3.12690    1.470310    1.381190   3.7750   73.60 -0.2533  0.0132  0.2664   977.3692  0.126831 -400.734189 -400.727412 -400.726468 -400.765394  26.774 -1666.936243 -1676.904851 -1685.794771 -1557.011099
33672    gdb_33673               N#CC12C3CC1OCC23       3.12591    1.465470    1.379200   4.2196   73.86 -0.2613  0.0157  0.2770   979.9255  0.126892 -400.736745 -400.729963 -400.729019 -400.767962  26.786 -1668.540156 -1678.505626 -1687.395546 -1558.622542
33673    gdb_33674               N#CC12C3CCC1CN23       3.14144    1.440050    1.384970   4.9427   76.87 -0.2519  0.0034  0.2553  1000.4955  0.139099 -380.852080 -380.845168 -380.844224 -380.883336  27.566 -1728.642968 -1739.415415 -1748.898331 -1612.012263
33674    gdb_33675               N#CC12C3CCC1NC23       3.08285    1.445250    1.373590   4.9255   76.94 -0.2408  0.0194  0.2602  1002.0525  0.139658 -380.856775 -380.849888 -380.848944 -380.888053  27.515 -1731.589123 -1742.377257 -1751.860173 -1614.972223
33675    gdb_33676               N#CC12C3CCC1OC23       3.15553    1.442010    1.372800   3.6040   73.24 -0.2544  0.0125  0.2668   986.6148  0.126643 -400.733721 -400.726899 -400.725955 -400.764999  26.921 -1666.642569 -1676.582939 -1685.472859 -1556.763233
33676    gdb_33677               N#CC12C3CN1CCC23       3.07150    1.492590    1.419750   4.9950   76.95 -0.2473  0.0098  0.2571   984.1915  0.139161 -380.846950 -380.840093 -380.839149 -380.878153  27.463 -1725.423847 -1736.230807 -1745.713723 -1608.759884
33677    gdb_33678               N#CC12C3CNC1CN23       3.21144    1.461410    1.396700   5.2746   73.73 -0.2361  0.0013  0.2374   974.3445  0.127680 -396.888221 -396.881446 -396.880502 -396.919359  26.884 -1602.717599 -1612.686835 -1621.576755 -1492.390222
33678    gdb_33679               N#CC12C3COC1CN23       3.28530    1.461890    1.396800   3.9857   70.15 -0.2616 -0.0057  0.2559   956.6622  0.114946 -416.767455 -416.760802 -416.759858 -416.798548  26.028 -1539.206786 -1548.364025 -1556.660949 -1435.588735
33679    gdb_33680               N#CC12C3NC1CNC23       3.16175    1.467680    1.388220   5.0124   73.30 -0.2245  0.0145  0.2390   973.2117  0.128124 -396.892246 -396.885457 -396.884513 -396.923436  26.947 -1605.243323 -1615.203773 -1624.093693 -1494.948576
33680    gdb_33681               N#CC12C3NC1COC23       3.23496    1.472570    1.389340   3.7618   69.94 -0.2394  0.0086  0.2480   954.7971  0.115409 -416.769907 -416.763285 -416.762341 -416.801005  25.961 -1540.745438 -1549.922130 -1558.219054 -1437.130524
33681    gdb_33682               N#CC12C3NCC1OC23       3.24027    1.463870    1.386970   3.6141   69.54 -0.2329  0.0072  0.2401   957.9635  0.115166 -416.768170 -416.761452 -416.760508 -416.799364  26.289 -1539.655455 -1548.771906 -1557.068830 -1436.100782
33682    gdb_33683               N#CC12C3OC1COC23       3.28583    1.471480    1.384410   2.4437   66.34 -0.2508  0.0013  0.2521   941.7320  0.102289 -436.643021 -436.636467 -436.635522 -436.674108  25.397 -1473.394270 -1481.725079 -1489.428380 -1376.510017
33683    gdb_33684             C#CC12C3C4CN1C2C34       3.97667    1.481540    1.384290   1.9463   79.06 -0.2253  0.0267  0.2520   958.1303  0.125229 -363.519521 -363.512909 -363.511965 -363.550263  27.563 -1668.905994 -1678.978768 -1687.868688 -1558.946337
33684    gdb_33685           C#CC12C3CC4C(C13)N24       3.91747    1.489880    1.393920   2.2283   79.35 -0.2248  0.0255  0.2503   955.7485  0.125292 -363.522117 -363.515477 -363.514532 -363.552896  27.548 -1670.535007 -1680.590211 -1689.479504 -1560.598568
33685    gdb_33686           C#CC12C3CC4C(C14)C23       3.89835    1.447560    1.347990   1.0651   83.00 -0.2137  0.0403  0.2540   989.1687  0.137017 -347.481217 -347.474447 -347.473503 -347.512063  28.520 -1793.474060 -1804.336869 -1813.819785 -1677.202290
33686    gdb_33687             C#CC12C3C4CC1N2C34       4.07695    1.471780    1.363350   2.0161   78.97 -0.2238  0.0210  0.2448   963.0482  0.125248 -363.521446 -363.514808 -363.513864 -363.552213  27.574 -1670.113948 -1680.170408 -1689.060328 -1560.169979
33687    gdb_33688             C#CC12C3CC4C1N4C23       4.03831    1.453940    1.349010   1.5936   79.08 -0.2206  0.0316  0.2522   969.5090  0.125377 -363.522788 -363.516143 -363.515199 -363.553587  27.532 -1670.956066 -1681.008132 -1689.898052 -1561.032176
33688    gdb_33689           C#CC12C3CN4C(C13)C24       4.05885    1.449260    1.363460   1.1770   79.28 -0.2216  0.0316  0.2532   964.7252  0.125373 -363.521517 -363.514888 -363.513944 -363.552289  27.535 -1670.158502 -1680.220608 -1689.110528 -1560.217670
33689    gdb_33690           C#CC12C3OC4C(C14)C23       4.08757    1.463930    1.370900   1.2370   74.97 -0.2233  0.0320  0.2553   944.6906  0.112955 -383.396684 -383.390211 -383.389267 -383.427361  26.899 -1604.095609 -1613.367055 -1621.663979 -1500.832728
33690    gdb_33691             N#CC12C3C4CN1C2C34       3.97923    1.492510    1.393060   5.2294   72.99 -0.2528  0.0047  0.2575   930.9241  0.115051 -379.625329 -379.619094 -379.618150 -379.655896  25.378 -1586.697295 -1596.117460 -1604.414384 -1483.005197
33691    gdb_33692           N#CC12C3CC4C(C13)N24       3.91886    1.501750    1.403180   5.4190   73.16 -0.2524  0.0031  0.2555   928.4257  0.115140 -379.627834 -379.621586 -379.620641 -379.658428  25.325 -1588.269205 -1597.681212 -1605.977509 -1484.594050
33692    gdb_33693           N#CC12C3CC4C(C14)C23       3.89843    1.459110    1.356880   4.7104   76.83 -0.2433  0.0194  0.2627   961.0799  0.127001 -363.589110 -363.582755 -363.581811 -363.619765  26.193 -1712.573717 -1722.807762 -1731.697682 -1602.559467
33693    gdb_33694             N#CC12C3C4CC1N2C34       4.07602    1.483080    1.371310   5.0799   72.89 -0.2513 -0.0010  0.2502   935.9737  0.115044 -379.626743 -379.620485 -379.619541 -379.657333  25.389 -1587.584592 -1596.990325 -1605.287249 -1483.906928
33694    gdb_33695             N#CC12C3CC4C1N4C23       4.03726    1.465160    1.357720   4.0277   73.09 -0.2482  0.0097  0.2579   941.7075  0.115257 -379.629271 -379.623023 -379.622078 -379.659886  25.282 -1589.170935 -1598.582943 -1606.879239 -1485.508958
33695    gdb_33696           N#CC12C3CN4C(C13)C24       4.06018    1.460410    1.372100   3.7166   73.26 -0.2503  0.0104  0.2607   936.9493  0.115282 -379.628416 -379.622188 -379.621244 -379.659006  25.256 -1588.634415 -1598.058973 -1606.355897 -1484.956750
33696    gdb_33697           N#CC12C3OC4C(C14)C23       4.08736    1.475770    1.380050   4.2357   69.04 -0.2558  0.0102  0.2660   916.9215  0.102866 -399.503416 -399.497347 -399.496402 -399.533909  24.609 -1522.466728 -1531.102507 -1538.805808 -1425.465760
33697    gdb_33698              C#CC12C=CC3C1CC23       3.11489    1.780860    1.306720   0.6584   83.21 -0.2255 -0.0008  0.2247   969.7687  0.136386 -347.463467 -347.456545 -347.455601 -347.494374  29.101 -1782.335776 -1793.103202 -1802.586118 -1666.102283
33698    gdb_33699              C#CC12C=CC3C1CN23       3.22808    1.811120    1.338830   1.6767   79.59 -0.2206 -0.0153  0.2054   939.4554  0.124641 -363.490151 -363.483340 -363.482396 -363.520969  28.341 -1650.476054 -1660.423955 -1669.313875 -1540.564088
33699    gdb_33700              C#CC12C=CC3C1OC23       3.16196    1.794570    1.304240   1.8768   75.63 -0.2379 -0.0160  0.2219   939.1827  0.111501 -383.371430 -383.364579 -383.363635 -383.402371  28.161 -1588.248497 -1597.282744 -1605.579668 -1485.151278
33700    gdb_33701              N#CC12C=CC3C1CC23       3.10875    1.802250    1.317500   4.2398   77.39 -0.2454 -0.0189  0.2265   942.9407  0.126214 -363.571034 -363.564477 -363.563533 -363.601773  26.951 -1701.230865 -1711.338152 -1720.228072 -1591.269325
33701    gdb_33702              N#CC12C=CC3C1CN23       3.22340    1.832700    1.349900   4.4460   73.80 -0.2418 -0.0343  0.2076   913.1794  0.114373 -379.595365 -379.588909 -379.587964 -379.626014  26.256 -1567.894615 -1577.176101 -1585.472397 -1464.253973
33702    gdb_33703              N#CC12C=CC3C1NC23       3.13494    1.812480    1.317040   5.4841   73.89 -0.2535 -0.0278  0.2258   926.6809  0.114595 -379.600907 -379.594427 -379.593482 -379.631619  26.324 -1571.372270 -1580.638695 -1588.934992 -1467.771161
33703    gdb_33704              N#CC12C=CC3C1OC23       3.15846    1.815890    1.315220   4.8813   69.93 -0.2596 -0.0351  0.2244   912.4531  0.101296 -399.477534 -399.471055 -399.470111 -399.508284  26.018 -1506.225540 -1514.604041 -1522.307969 -1409.385842
33704    gdb_33705              C#CC12C=CC3CC1C23       3.78741    1.494050    1.251460   1.0429   83.91 -0.2207  0.0087  0.2294  1011.2127  0.136673 -347.490891 -347.483877 -347.482933 -347.521895  29.317 -1799.544582 -1810.254278 -1819.737194 -1683.371959
33705    gdb_33706              C#CC12C=CC3CC1N23       3.88285    1.524440    1.269900   1.9688   79.78 -0.2195 -0.0063  0.2132   985.5173  0.124969 -363.532508 -363.525600 -363.524656 -363.563463  28.423 -1677.055453 -1686.942485 -1695.832405 -1567.229455
33706    gdb_33707              C#CC12C=CC3CN1C23       3.86861    1.522420    1.272560   1.9351   80.70 -0.2294 -0.0086  0.2208   984.3749  0.124785 -363.525644 -363.518731 -363.517787 -363.556577  28.531 -1672.748231 -1682.632126 -1691.522046 -1562.908428
33707    gdb_33708              C#CC12C=CC3OC1C23       3.94522    1.504720    1.266090   1.1019   77.15 -0.2204 -0.0102  0.2102   969.5330  0.112121 -383.406585 -383.399710 -383.398765 -383.437525  28.220 -1610.308576 -1619.327763 -1627.624059 -1507.210730
33708    gdb_33709              C#CC12N=CN3CC1C23       4.09735    1.534840    1.300910   2.0970   75.48 -0.2310 -0.0152  0.2158   951.7210  0.113285 -379.576550 -379.569826 -379.568881 -379.607391  27.334 -1556.088033 -1565.201346 -1573.497643 -1452.567873
33709    gdb_33710              N#CC12C=CC3CC1C23       3.77377    1.508850    1.260480   4.5726   77.93 -0.2446 -0.0094  0.2352   982.8999  0.126572 -363.598669 -363.592050 -363.591105 -363.629483  27.072 -1718.572076 -1728.640458 -1737.529750 -1608.657600
33710    gdb_33711              N#CC12C=CC3CC1N23       3.87146    1.538760    1.278380   5.2002   73.89 -0.2418 -0.0254  0.2164   958.0367  0.114746 -379.638234 -379.631702 -379.630757 -379.669001  26.278 -1594.795298 -1604.029093 -1612.325390 -1491.228703
33711    gdb_33712              N#CC12C=CC3CN1C23       3.85867    1.537270    1.282120   5.4298   74.64 -0.2538 -0.0277  0.2261   956.4064  0.114610 -379.631558 -379.625030 -379.624086 -379.662300  26.350 -1590.606048 -1599.842353 -1608.139277 -1487.023765
33712    gdb_33713              N#CC12C=CC3NC1C23       3.85862    1.518870    1.271440   4.4716   74.28 -0.2388 -0.0164  0.2223   959.1163  0.114767 -379.626557 -379.620012 -379.619068 -379.657315  26.629 -1587.467876 -1596.693513 -1604.990437 -1483.895633
33713    gdb_33714              N#CC12C=CC3OC1C23       3.92770    1.518510    1.273860   3.7520   71.36 -0.2474 -0.0290  0.2184   942.2169  0.101943 -399.513394 -399.506891 -399.505947 -399.544164  26.032 -1528.728013 -1537.091453 -1544.795381 -1431.900864
33714    gdb_33715              N#CC12N=CN3CC1C23       4.08355    1.550040    1.310660   4.7007   69.74 -0.2565 -0.0348  0.2216   924.0718  0.103044 -395.681678 -395.675328 -395.674384 -395.712331  25.188 -1473.452628 -1481.911449 -1489.615377 -1376.191870
33715    gdb_33716            C#CC12CC(C1)(C2)C#C       6.21028    0.917630    0.917620   0.0004   89.80 -0.2550  0.0295  0.2846  1289.9511  0.134573 -347.442187 -347.434014 -347.433070 -347.474573  32.491 -1768.982384 -1778.964797 -1788.447713 -1653.676978
33716    gdb_33717            C#CC12CC(C1)(C2)C#N       6.19225    0.919880    0.919860   3.8155   83.51 -0.2763  0.0112  0.2876  1260.5387  0.124457 -363.548434 -363.540634 -363.539690 -363.580652  30.310 -1687.049161 -1696.376455 -1705.266375 -1578.015708
33717    gdb_33718            C#CC12CC(C1)(N2)C#C       6.28138    0.938280    0.937480   1.5360   86.29 -0.2462  0.0116  0.2578  1255.2456  0.122893 -363.473034 -363.464949 -363.464004 -363.505375  31.833 -1639.734983 -1648.883436 -1657.772729 -1530.778713
33718    gdb_33719            C#CC12CC(C1)(N2)C#N       6.26646    0.940430    0.939690   4.2515   80.06 -0.2666 -0.0080  0.2586  1226.6422  0.112668 -379.577299 -379.569573 -379.568628 -379.609477  29.715 -1556.558037 -1565.042587 -1573.338883 -1453.876857
33719    gdb_33720            C#CC12CC(C1)(O2)C#C       6.26907    0.957740    0.956700   1.9384   82.38 -0.2462 -0.0025  0.2438  1225.8782  0.109588 -383.349299 -383.341220 -383.340276 -383.381643  31.521 -1574.361095 -1582.624761 -1590.921685 -1472.144272
33720    gdb_33721            C#CC12CC(C1)(O2)C#N       6.25670    0.959890    0.959030   4.6284   76.25 -0.2688 -0.0233  0.2455  1197.8451  0.099283 -399.451797 -399.444070 -399.443126 -399.483977  29.447 -1490.075341 -1497.670710 -1505.374638 -1394.132980
33721    gdb_33722            N#CC12CC(C1)(C2)C#N       6.17445    0.921910    0.921870   0.0019   77.35 -0.3244 -0.0077  0.3167  1231.7203  0.114239 -379.652726 -379.645276 -379.644331 -379.684781  28.227 -1603.889159 -1612.546900 -1620.843197 -1501.130795
33722    gdb_33723            N#CC12CC(C1)(N2)C#N       6.25332    0.942300    0.941570   1.9045   73.93 -0.2893 -0.0284  0.2608  1198.7038  0.102363 -395.679396 -395.672012 -395.671068 -395.711410  27.679 -1472.020652 -1479.830629 -1487.534557 -1375.613935
33723    gdb_33724            N#CC12CC(C1)(O2)C#N       6.24379    0.961640    0.960950   2.8674   70.19 -0.2936 -0.0452  0.2483  1170.6301  0.088896 -415.551869 -415.544480 -415.543536 -415.583884  27.453 -1404.267251 -1411.185537 -1418.296469 -1314.598725
33724    gdb_33725             C#CC12CC(C1)C1CC21       3.17606    1.503750    1.272170   0.7753   85.50 -0.2464  0.0466  0.2931  1044.7545  0.160939 -348.683047 -348.675865 -348.674921 -348.714228  30.565 -1919.781582 -1932.162962 -1942.831870 -1790.349065
33725    gdb_33726             C#CC12CC(C1)C1CN21       3.19038    1.572590    1.319440   1.7781   82.15 -0.2344  0.0422  0.2766  1004.8168  0.148997 -364.718918 -364.711869 -364.710925 -364.749997  29.742 -1793.686786 -1805.262444 -1815.338356 -1670.567637
33726    gdb_33727             C#CC12CC(C1)C1NC21       3.25421    1.513350    1.284390   1.7363   82.12 -0.2293  0.0459  0.2752  1019.7993  0.149418 -364.724596 -364.717555 -364.716610 -364.755691  29.770 -1797.249782 -1808.830461 -1818.905745 -1674.140674
33727    gdb_33728             C#CC12CC(C1)C1OC21       3.30435    1.516210    1.291090   1.8688   77.81 -0.2503  0.0384  0.2887  1000.4345  0.136631 -384.607981 -384.601026 -384.600082 -384.639052  29.031 -1736.343758 -1747.089850 -1756.572766 -1619.957154
33728    gdb_33729             C#CC12CC(C1)N1CC21       3.31292    1.501000    1.288130   1.0573   82.04 -0.2329  0.0398  0.2726  1019.6331  0.149044 -364.720275 -364.713205 -364.712261 -364.751401  29.759 -1794.538316 -1806.100796 -1816.176708 -1671.448660
33729    gdb_33730             C#CC12CC(N1)C1OC21       3.37172    1.542530    1.311020   3.1758   74.64 -0.2369  0.0218  0.2586   975.2025  0.124881 -400.635554 -400.628700 -400.627756 -400.666570  28.318 -1605.041893 -1614.962182 -1623.852102 -1494.998149
33730    gdb_33731             C#CC12CC(O1)C1CC21       3.31655    1.562150    1.319290   1.7952   78.12 -0.2539  0.0181  0.2719   990.5132  0.136375 -384.606023 -384.599025 -384.598080 -384.637100  29.224 -1735.115096 -1745.834204 -1755.316493 -1618.732257
33731    gdb_33732             C#CC12CC(O1)C1NC21       3.36961    1.569220    1.323160   3.2227   74.93 -0.2336  0.0164  0.2500   971.3207  0.124694 -400.637391 -400.630506 -400.629562 -400.668415  28.477 -1606.194627 -1616.095464 -1624.985384 -1496.155904
33732    gdb_33733             C#CC12CC(O1)C1OC21       3.42139    1.572130    1.329800   3.1325   70.74 -0.2501  0.0082  0.2584   952.4308  0.111992 -420.519529 -420.512745 -420.511801 -420.550519  27.674 -1544.506099 -1553.581762 -1561.878686 -1441.183605
33733    gdb_33734             N#CC12CC(C1)C1CC21       3.17625    1.514970    1.280910   4.3640   79.72 -0.2742  0.0266  0.3008  1017.2308  0.150850 -364.791214 -364.784415 -364.783471 -364.822202  28.380 -1839.053176 -1850.785712 -1860.861624 -1715.876925
33734    gdb_33735             N#CC12CC(C1)C1CN21       3.19184    1.584710    1.328870   5.0119   76.40 -0.2545  0.0219  0.2764   977.9310  0.138786 -380.825624 -380.818938 -380.817994 -380.856525  27.636 -1712.041590 -1722.955854 -1732.438770 -1595.188119
33735    gdb_33736             N#CC12CC(C1)C1NC21       3.25528    1.525030    1.293680   4.7736   76.38 -0.2485  0.0256  0.2741   992.1399  0.139270 -380.832580 -380.825914 -380.824970 -380.863490  27.608 -1716.406542 -1727.333357 -1736.816273 -1599.558719
33736    gdb_33737             N#CC12CC(C1)C1OC21       3.30583    1.527410    1.300150   4.3932   72.16 -0.2773  0.0173  0.2947   973.1354  0.126434 -400.714910 -400.708320 -400.707376 -400.745802  26.901 -1654.838497 -1664.924449 -1673.814369 -1544.716942
33737    gdb_33738             N#CC12CC(C1)N1CC21       3.31556    1.510910    1.296520   3.2938   76.39 -0.2512  0.0190  0.2702   992.5187  0.138861 -380.827309 -380.820608 -380.819664 -380.858252  27.621 -1713.098942 -1724.003794 -1733.486710 -1596.271827
33738    gdb_33739             N#CC12CC(N1)C1CC21       3.26951    1.544500    1.308760   4.2515   76.44 -0.2535  0.0098  0.2633   987.2121  0.139080 -380.827270 -380.820573 -380.819629 -380.858185  27.724 -1713.074470 -1723.981831 -1733.464747 -1596.229784
33739    gdb_33740             N#CC12CC(N1)C1NC21       3.32265    1.550920    1.313020   5.0346   73.30 -0.2385  0.0077  0.2462   967.6150  0.127295 -396.858030 -396.851433 -396.850489 -396.888901  27.035 -1583.772475 -1593.853407 -1602.743327 -1473.277553
33740    gdb_33741             N#CC12CC(N1)C1OC21       3.37350    1.553600    1.319660   4.8954   69.04 -0.2586 -0.0007  0.2579   948.7030  0.114556 -416.740255 -416.733749 -416.732804 -416.771100  26.271 -1522.138541 -1531.388024 -1539.684320 -1418.364868
33741    gdb_33742             N#CC12CC(O1)C1CC21       3.31993    1.573120    1.327480   4.6763   72.45 -0.2791 -0.0042  0.2749   964.3474  0.126045 -400.710450 -400.703798 -400.702854 -400.741357  27.188 -1652.039807 -1662.086853 -1670.976773 -1541.927665
33742    gdb_33743             N#CC12CC(O1)C1NC21       3.37464    1.580490    1.331920   5.6032   69.30 -0.2526 -0.0061  0.2465   944.9475  0.114311 -416.741563 -416.735018 -416.734074 -416.772421  26.471 -1522.959323 -1532.184333 -1540.481257 -1419.193807
33743    gdb_33744             N#CC12CC(O1)C1OC21       3.42700    1.582850    1.338270   5.1574   65.18 -0.2741 -0.0151  0.2590   926.4446  0.101595 -436.622582 -436.616134 -436.615190 -436.653409  25.678 -1460.568613 -1468.965939 -1476.669867 -1363.521209
33744    gdb_33745             N#CC12CN(C1)C1CC21       3.30083    1.520500    1.288820   3.1609   76.12 -0.2457  0.0161  0.2618   993.7957  0.138997 -380.813082 -380.806392 -380.805447 -380.844022  27.612 -1704.171372 -1715.083126 -1724.565414 -1587.342374
33745    gdb_33746             C#CC12CC(C1)C21CC1       2.35969    1.654710    1.262200   0.5533   87.65 -0.2561  0.0412  0.2973  1077.3612  0.158899 -348.653476 -348.645530 -348.644586 -348.685583  32.250 -1901.225513 -1913.127476 -1923.796384 -1772.374070
33746    gdb_33747             C#CC12CC(C1)C21CN1       2.37913    1.685200    1.273870   1.1410   83.82 -0.2411  0.0334  0.2745  1049.7347  0.147852 -364.696612 -364.688842 -364.687898 -364.728606  31.272 -1779.689570 -1790.812795 -1800.888707 -1657.144592
33747    gdb_33748             C#CC12CC(C1)C21CO1       2.44682    1.656290    1.265690   1.7383   80.21 -0.2497  0.0387  0.2884  1039.3193  0.135133 -384.579528 -384.571868 -384.570924 -384.611443  30.536 -1718.489245 -1728.792943 -1738.275859 -1602.632258
33748    gdb_33749             C#CC12CC(N1)C21CN1       2.43741    1.670370    1.274210   1.4196   80.46 -0.2419  0.0181  0.2601  1034.2292  0.136121 -380.725827 -380.718132 -380.717188 -380.757807  30.631 -1649.418074 -1659.699182 -1669.182098 -1533.241685
33749    gdb_33750             C#CC12CC(N1)C21CO1       2.50817    1.643690    1.267660   1.0195   76.88 -0.2469  0.0211  0.2680  1022.7975  0.123409 -400.608718 -400.601135 -400.600191 -400.640617  29.892 -1588.202061 -1597.664897 -1606.554817 -1478.712408
33750    gdb_33751             C#CC12CC(O1)C21CC1       2.43824    1.650160    1.266530   1.9496   80.24 -0.2370  0.0126  0.2497  1045.4977  0.134093 -384.560537 -384.552672 -384.551728 -384.592668  31.243 -1706.572221 -1716.747280 -1726.230196 -1590.850777
33751    gdb_33752             C#CC12CC(O1)C21CN1       2.46627    1.667430    1.273960   1.5995   76.55 -0.2464  0.0047  0.2511  1020.4083  0.122976 -400.602849 -400.595158 -400.594214 -400.634859  30.273 -1584.519211 -1593.914276 -1602.804196 -1475.099211
33752    gdb_33753             C#CC12CC(O1)C21CO1       2.53676    1.640560    1.267370   0.2683   73.07 -0.2531  0.0053  0.2585  1009.0262  0.110269 -420.485718 -420.478140 -420.477196 -420.517657  29.510 -1523.289393 -1531.866813 -1540.163737 -1420.562404
33753    gdb_33754             C#CC12CN(C1)C21CC1       2.51122    1.599190    1.254810   1.3064   83.53 -0.2441  0.0322  0.2763  1063.2716  0.147171 -364.679065 -364.671240 -364.670296 -364.711099  31.471 -1768.678670 -1779.767381 -1789.843293 -1646.158792
33754    gdb_33755             N#CC12CC(C1)C21CC1       2.37257    1.656790    1.267880   4.1635   81.88 -0.2874  0.0208  0.3082  1053.0901  0.148764 -364.760352 -364.752774 -364.751830 -364.792285  30.115 -1819.686994 -1830.930700 -1841.006612 -1697.103738
33755    gdb_33756             N#CC12CC(C1)C21CN1       2.39473    1.683880    1.278300   3.0547   78.16 -0.2582  0.0124  0.2707  1026.4491  0.137594 -380.802769 -380.795351 -380.794407 -380.834597  29.193 -1697.699872 -1708.154799 -1717.637715 -1581.428102
33756    gdb_33757             N#CC12CC(C1)C21CO1       2.45828    1.661970    1.272870   4.4303   74.57 -0.2770  0.0176  0.2946  1014.1664  0.124937 -400.685489 -400.678191 -400.677247 -400.717232  28.421 -1636.376555 -1646.018230 -1654.908150 -1526.789010
33757    gdb_33758             N#CC12CC(N1)C21CC1       2.42444    1.651580    1.271100   4.2633   78.55 -0.2584  0.0049  0.2633  1036.1238  0.136971 -380.788133 -380.780626 -380.779681 -380.820045  29.511 -1688.515650 -1698.914729 -1708.397018 -1572.296591
33758    gdb_33759             N#CC12CC(N1)C21CN1       2.45157    1.672360    1.279800   2.8977   74.85 -0.2618 -0.0036  0.2582  1010.4573  0.125773 -396.830008 -396.822660 -396.821716 -396.861813  28.607 -1566.188418 -1575.798091 -1584.688011 -1456.279589
33759    gdb_33760             N#CC12CC(N1)C21CO1       2.52032    1.649340    1.274750   3.9719   71.28 -0.2690 -0.0009  0.2681   997.9452  0.113094 -416.712632 -416.705400 -416.704456 -416.744357  27.846 -1504.804860 -1513.598771 -1521.895695 -1401.583395
33760    gdb_33761             N#CC12CC(O1)C21CC1       2.45211    1.653630    1.272450   4.5016   74.59 -0.2598 -0.0093  0.2505  1021.5111  0.123780 -400.663604 -400.656093 -400.655149 -400.695549  29.205 -1622.643520 -1632.151537 -1641.041457 -1513.182733
33761    gdb_33762             N#CC12CC(O1)C21CN1       2.48297    1.668600    1.279040   2.9545   71.02 -0.2699 -0.0175  0.2524   997.0629  0.112536 -416.705267 -416.697912 -416.696968 -416.737115  28.298 -1500.183256 -1508.899984 -1517.196908 -1397.038974
33762    gdb_33763             N#CC12CC(O1)C21CO1       2.55282    1.644550    1.273840   3.7871   67.52 -0.2778 -0.0173  0.2605   984.6971  0.099892 -436.587692 -436.580458 -436.579514 -436.619459  27.499 -1438.674824 -1446.578927 -1454.282855 -1342.217278
33763    gdb_33764             N#CC12CN(C1)C21CC1       2.51758    1.604290    1.260480   2.3664   77.94 -0.2622  0.0112  0.2734  1038.5969  0.136863 -380.784685 -380.777195 -380.776250 -380.816566  29.454 -1686.351999 -1696.761746 -1706.244034 -1570.113487
33764    gdb_33765              C#CC12CC(C1)C=CC2       3.52883    1.401150    1.194170   0.5295   86.16 -0.2370  0.0133  0.2503  1075.8717  0.160569 -348.720766 -348.713210 -348.712265 -348.752263  31.384 -1943.450594 -1955.597286 -1966.265566 -1814.216370
33765    gdb_33766              C#CC12CC(C1)N=CO2       3.79701    1.465000    1.261640   1.8910   74.49 -0.2515  0.0057  0.2572   990.8984  0.125348 -400.705161 -400.698105 -400.697160 -400.736333  28.585 -1648.720912 -1658.514445 -1667.403737 -1538.775060
33766    gdb_33767              C#CC12CC(O1)C=CC2       3.69956    1.441170    1.230580   1.7702   78.70 -0.2388 -0.0053  0.2335  1026.3805  0.136219 -384.638897 -384.631544 -384.630599 -384.670288  29.992 -1755.743827 -1766.240170 -1775.722458 -1639.558025
33767    gdb_33768              N#CC12CC(C1)C=CC2       3.52089    1.412140    1.201670   4.0830   80.39 -0.2525 -0.0031  0.2494  1048.0028  0.150475 -364.829069 -364.821891 -364.820947 -364.860375  29.209 -1862.807530 -1874.302240 -1884.378152 -1739.830826
33768    gdb_33769              N#CC12CC(C1)N=CO2       3.78973    1.476850    1.270080   2.5017   68.96 -0.2736 -0.0144  0.2591   963.8920  0.114989 -416.808928 -416.802214 -416.801270 -416.839924  26.574 -1565.231467 -1574.350428 -1582.647351 -1461.552547
33769    gdb_33770              N#CC12CC(N1)C=CC2       3.61831    1.435050    1.222990   3.8542   76.93 -0.2482 -0.0126  0.2356  1020.5193  0.138837 -380.860846 -380.853771 -380.852827 -380.892080  28.584 -1734.143712 -1744.813875 -1754.296791 -1617.499201
33770    gdb_33771              N#CC12CC(O1)C=CC2       3.69591    1.451540    1.237830   4.5470   73.00 -0.2592 -0.0246  0.2346   999.6387  0.125941 -400.743916 -400.736914 -400.735970 -400.775128  27.939 -1673.040023 -1682.867441 -1691.757361 -1563.119271
33771    gdb_33772              C#CC12CC(C1)CC=C2       3.56661    1.381310    1.183950   0.9422   86.66 -0.2343  0.0121  0.2463  1087.7226  0.160508 -348.720354 -348.712793 -348.711849 -348.751859  31.410 -1943.192060 -1955.335614 -1966.004522 -1813.962857
33772    gdb_33773              C#CC12CC(C1)OC=N2       3.86013    1.430630    1.242800   2.1546   74.46 -0.2478  0.0050  0.2528  1000.8002  0.125345 -400.705326 -400.698267 -400.697323 -400.736497  28.632 -1648.824451 -1658.616101 -1667.506021 -1538.877971
33773    gdb_33774              C#CC12CC(CC=C1)O2       3.70596    1.429260    1.224400   1.8330   79.27 -0.2409 -0.0084  0.2325  1035.5773  0.136169 -384.638595 -384.631237 -384.630293 -384.669988  30.018 -1755.554319 -1766.047524 -1775.530440 -1639.369773
33774    gdb_33775              N#CC12CC(C1)CC=C2       3.55750    1.392550    1.191600   4.5212   80.86 -0.2549 -0.0060  0.2489  1059.2679  0.150407 -364.828724 -364.821546 -364.820602 -364.860030  29.228 -1862.591039 -1874.085749 -1884.161661 -1739.614335
33775    gdb_33776              N#CC12CC(C1)OC=N2       3.85211    1.442600    1.251360   4.8278   68.90 -0.2732 -0.0150  0.2582   972.9961  0.115128 -416.811871 -416.805181 -416.804237 -416.842852  26.512 -1567.078226 -1576.212247 -1584.509171 -1463.389894
33776    gdb_33777              N#CC12CC(CC=C1)N2       3.63483    1.416770    1.211140   5.0793   77.00 -0.2465 -0.0197  0.2268  1032.1599  0.138986 -380.866244 -380.859188 -380.858243 -380.897470  28.519 -1737.531005 -1748.213091 -1757.695380 -1620.881475
33777    gdb_33778              N#CC12CC(CC=C1)O2       3.70144    1.440100    1.231850   4.9588   73.47 -0.2615 -0.0286  0.2330  1008.3464  0.125893 -400.743589 -400.736590 -400.735646 -400.774792  27.953 -1672.834828 -1682.664128 -1691.554048 -1562.908428
33778    gdb_33779              N#CC12CN(C1)CC=C2       3.68539    1.410010    1.205240   3.7891   77.28 -0.2349 -0.0139  0.2210  1031.0738  0.138607 -380.853250 -380.846200 -380.845256 -380.884476  28.433 -1729.377153 -1740.063004 -1749.545920 -1612.727623
33779    gdb_33780               C#CC12CC(C1)CCC2       3.32403    1.335950    1.146380   0.8545   88.23 -0.2519  0.0509  0.3028  1143.7687  0.184689 -349.927689 -349.919728 -349.918784 -349.959651  32.820 -2072.954019 -2086.623675 -2098.478575 -1930.640625
33780    gdb_33781               C#CC12CC(C1)CCO2       3.43328    1.399390    1.198350   1.7957   81.40 -0.2394  0.0428  0.2822  1081.6171  0.160235 -385.841633 -385.833947 -385.833003 -385.873355  31.415 -1882.619871 -1894.684359 -1905.353267 -1753.270814
33781    gdb_33782               C#CC12CC(C1)COC2       3.44036    1.370690    1.178420   1.2755   81.61 -0.2481  0.0431  0.2913  1086.8533  0.160567 -385.845384 -385.837664 -385.836719 -385.877212  31.197 -1884.973658 -1897.016810 -1907.685091 -1755.691116
33782    gdb_33783               C#CC12CC(C1)OCC2       3.52081    1.341620    1.165300   0.7504   81.17 -0.2422  0.0442  0.2864  1093.0231  0.160432 -385.844168 -385.836450 -385.835505 -385.875953  31.429 -1884.210607 -1896.255014 -1906.923295 -1754.901082
33783    gdb_33784               C#CC12CC(C1)OCO2       3.63462    1.409900    1.222310   1.5894   74.06 -0.2493  0.0333  0.2827  1030.0949  0.136220 -421.762501 -421.755125 -421.754181 -421.793976  29.873 -1696.630596 -1707.111879 -1716.594795 -1580.241482
33784    gdb_33785               C#CC12CC(CCC1)O2       3.48946    1.374310    1.184610   1.8273   81.04 -0.2408  0.0272  0.2680  1090.8140  0.160362 -385.852324 -385.844585 -385.843641 -385.884138  31.432 -1889.328570 -1901.359800 -1912.028708 -1760.037243
33785    gdb_33786               C#CC12CC(COC1)O2       3.61650    1.406590    1.216080   1.2401   74.45 -0.2399  0.0183  0.2582  1035.7015  0.136236 -421.767526 -421.760042 -421.759098 -421.799178  29.814 -1699.783829 -1710.197341 -1719.680257 -1583.505784
33786    gdb_33787               C#CC12CN(C1)CCO2       3.54250    1.415030    1.208760   0.5299   77.89 -0.2182  0.0357  0.2539  1055.3253  0.148487 -401.866789 -401.859202 -401.858258 -401.898502  30.578 -1749.801316 -1761.038748 -1771.114660 -1626.823985
33787    gdb_33788               N#CC12CC(C1)CCC2       3.31611    1.345960    1.153230   4.4074   82.49 -0.2965  0.0315  0.3281  1115.2604  0.174611 -366.036583 -366.029000 -366.028056 -366.068359  30.643 -1992.681812 -2005.699487 -2016.961391 -1856.629076
33788    gdb_33789               N#CC12CC(C1)CCN2       3.38887    1.377660    1.180380   4.8400   79.11 -0.2339  0.0286  0.2625  1082.1614  0.163071 -382.070890 -382.063445 -382.062501 -382.102491  30.151 -1865.605592 -1877.820683 -1888.489591 -1735.820416
33789    gdb_33790               N#CC12CC(C1)CCO2       3.42666    1.409750    1.205380   5.1548   75.76 -0.2628  0.0231  0.2859  1054.1383  0.150017 -401.948306 -401.940971 -401.940027 -401.979858  29.342 -1800.953968 -1812.349531 -1822.425443 -1677.875607
33790    gdb_33791               N#CC12CC(C1)COC2       3.43393    1.380610    1.185780   3.9525   75.99 -0.2693  0.0227  0.2920  1058.7495  0.150450 -401.952781 -401.945443 -401.944499 -401.984404  29.041 -1803.762070 -1815.155751 -1825.231663 -1680.728263
33791    gdb_33792               N#CC12CC(C1)OCC2       3.51264    1.351420    1.172330   2.9200   75.57 -0.2586  0.0240  0.2827  1064.7287  0.150325 -401.952007 -401.944671 -401.943726 -401.983594  29.261 -1803.276378 -1814.671314 -1824.746599 -1680.219981
33792    gdb_33793               N#CC12CC(C1)OCO2       3.62876    1.420280    1.229840   3.7194   68.59 -0.2689  0.0129  0.2818  1002.7426  0.125951 -437.867733 -437.860710 -437.859765 -437.899031  27.818 -1614.060452 -1623.874065 -1632.763358 -1503.937643
33793    gdb_33794               N#CC12CC(CCC1)N2       3.40668    1.364480    1.171140   5.0330   78.83 -0.2471  0.0223  0.2694  1088.0626  0.163062 -382.076903 -382.069445 -382.068501 -382.108579  29.975 -1869.378804 -1881.585736 -1892.254645 -1739.640691
33794    gdb_33795               N#CC12CC(CCC1)O2       3.48507    1.383900    1.191330   4.8362   75.38 -0.2639  0.0060  0.2699  1063.3863  0.150096 -401.958070 -401.950683 -401.949739 -401.989703  29.377 -1807.080965 -1818.443898 -1828.519810 -1684.053433
33795    gdb_33796               N#CC12CC(CNC1)N2       3.50041    1.388120    1.193090   5.0744   76.01 -0.2361  0.0208  0.2569  1054.3450  0.151456 -398.113567 -398.106220 -398.105276 -398.145120  29.376 -1743.781623 -1755.169028 -1765.244940 -1620.343700
33796    gdb_33797               N#CC12CC(CNC1)O2       3.58021    1.406850    1.212940   4.6626   72.47 -0.2384  0.0041  0.2425  1030.3269  0.138598 -417.994160 -417.986906 -417.985962 -418.025639  28.748 -1681.123594 -1691.680805 -1701.163721 -1564.376799
33797    gdb_33798               N#CC12CC(COC1)N2       3.52998    1.398270    1.203440   4.0963   72.43 -0.2506  0.0131  0.2636  1032.3686  0.138873 -417.991680 -417.984474 -417.983529 -418.023204  28.341 -1679.567372 -1690.154703 -1699.636992 -1562.848815
33798    gdb_33799               N#CC12CC(COC1)O2       3.61405    1.415830    1.223100   3.9304   68.92 -0.2616 -0.0039  0.2577  1008.7663  0.125901 -437.871559 -437.864428 -437.863484 -437.903019  27.791 -1616.461301 -1626.207144 -1635.097064 -1506.440149
33799    gdb_33800               N#CC12CN(C1)CCC2       3.42400    1.361610    1.163960   3.8357   78.99 -0.2285  0.0234  0.2519  1088.2789  0.162788 -382.062093 -382.054576 -382.053632 -382.093916  29.873 -1860.085396 -1872.255305 -1882.924213 -1730.439526
33800    gdb_33801               N#CC12CN(C1)CCN2       3.49489    1.394000    1.190950   4.0542   75.66 -0.2212  0.0199  0.2411  1055.6297  0.151244 -398.095488 -398.088125 -398.087180 -398.127096  29.375 -1732.436887 -1743.814253 -1753.889538 -1609.033477
33801    gdb_33802               N#CC12CN(C1)CCO2       3.53411    1.425020    1.215370   4.1380   72.38 -0.2372  0.0154  0.2526  1028.3538  0.138270 -417.972184 -417.964951 -417.964006 -418.003714  28.527 -1667.333456 -1677.903845 -1687.386134 -1550.618665
33802    gdb_33803             C#CC12CC(C=C1)C=C2       3.55184    1.492490    1.334820   0.7913   82.41 -0.2282 -0.0096  0.2186   992.5411  0.136912 -347.507143 -347.500133 -347.499189 -347.538080  29.676 -1809.742859 -1820.455065 -1829.937981 -1693.528192
33803    gdb_33804             C#CC12OC(C=C1)C=C2       3.63691    1.553960    1.381580   1.8866   74.44 -0.2263 -0.0245  0.2018   943.4226  0.112034 -383.417724 -383.410845 -383.409901 -383.448600  28.599 -1617.298398 -1626.315075 -1634.611999 -1514.160392
33804    gdb_33805             N#CC12CC(C=C1)C=C2       3.54257    1.506430    1.345440   4.4029   76.70 -0.2457 -0.0269  0.2188   964.8507  0.126725 -363.615135 -363.608497 -363.607553 -363.645885  27.528 -1728.904639 -1738.961098 -1747.851018 -1618.950002
33805    gdb_33806             N#CC12NC(C=C1)C=C2       3.59181    1.538700    1.372100   4.6978   72.63 -0.2361 -0.0361  0.1999   938.1174  0.114973 -379.645590 -379.639019 -379.638074 -379.676298  27.019 -1599.411254 -1608.620577 -1616.916873 -1495.807636
33806    gdb_33807             N#CC12OC(C=C1)C=C2       3.63125    1.568470    1.391970   4.9847   68.89 -0.2458 -0.0431  0.2027   916.7726  0.101717 -399.522505 -399.515985 -399.515040 -399.553191  26.529 -1534.445248 -1542.798020 -1550.501320 -1437.565388
33807    gdb_33808              C#CC12CC1(CC2)C#C       2.17283    1.590400    1.123760   0.6878   88.89 -0.2249  0.0102  0.2351  1129.2913  0.133870 -347.465082 -347.456484 -347.455540 -347.498000  33.521 -1783.349203 -1793.064924 -1802.547840 -1668.377631
33808    gdb_33809              C#CC12CC1(CC2)C#N       2.18480    1.600780    1.132210   4.1267   82.69 -0.2517 -0.0090  0.2426  1102.0334  0.123868 -363.571250 -363.563066 -363.562122 -363.603973  31.196 -1701.366407 -1710.452737 -1719.342657 -1592.649845
33809    gdb_33810              C#CC12CC1(CN2)C#N       2.26141    1.581720    1.138730   4.2400   79.39 -0.2501 -0.0161  0.2340  1080.6066  0.112382 -379.604871 -379.596861 -379.595917 -379.637437  30.425 -1573.859715 -1582.166052 -1590.462976 -1471.422009
33810    gdb_33811              C#CC12CC1(CO2)C#N       2.33843    1.549790    1.143720   2.6376   75.82 -0.2559 -0.0256  0.2302  1064.2142  0.099544 -399.480696 -399.472785 -399.471841 -399.513242  29.628 -1508.209724 -1515.689631 -1523.393559 -1412.497031
33811    gdb_33812              C#CC12CC1(NC2)C#N       2.28890    1.554810    1.137680   3.5157   79.65 -0.2366 -0.0184  0.2182  1082.7710  0.112301 -379.601173 -379.593089 -379.592145 -379.633832  30.612 -1571.539187 -1579.799088 -1588.096012 -1469.159839
33812    gdb_33813              C#CC12CC1(OC2)C#C       2.33025    1.537150    1.134490   1.3254   81.76 -0.2292 -0.0055  0.2237  1092.0673  0.109657 -383.375952 -383.367644 -383.366699 -383.408686  31.893 -1591.086093 -1599.206059 -1607.502355 -1489.113998
33813    gdb_33814              C#CC12CC1(OC2)C#N       2.34058    1.548410    1.143360   4.3114   75.58 -0.2559 -0.0270  0.2288  1065.1471  0.099433 -399.478482 -399.470556 -399.469612 -399.511032  29.724 -1506.820419 -1514.290914 -1521.994842 -1411.110236
33814    gdb_33815              C#CC12CCC1(N2)C#C       2.26101    1.565270    1.111070   1.9001   85.01 -0.2363  0.0032  0.2395  1118.3862  0.122371 -363.502664 -363.494270 -363.493326 -363.535442  32.529 -1658.328074 -1667.282628 -1676.172548 -1549.646026
33815    gdb_33816              C#CC12CCC1(N2)C#N       2.27063    1.576540    1.119230   4.8693   78.97 -0.2636 -0.0171  0.2465  1091.2084  0.112169 -379.607438 -379.599419 -379.598475 -379.640044  30.357 -1575.470531 -1583.771220 -1592.068144 -1473.057925
33816    gdb_33817              C#CC12CCC1(O2)C#C       2.29039    1.590290    1.104310   1.9011   81.45 -0.2385 -0.0060  0.2325  1103.3578  0.109403 -383.383255 -383.374924 -383.373980 -383.416015  31.955 -1595.668791 -1603.774325 -1612.071249 -1493.713011
33817    gdb_33818              C#CC12CCC1(O2)C#N       2.29344    1.606550    1.112920   4.1320   75.55 -0.2659 -0.0273  0.2386  1075.9022  0.099154 -399.485888 -399.477927 -399.476983 -399.518465  29.826 -1511.467751 -1518.916282 -1526.620210 -1415.774511
33818    gdb_33819              N#CC12CC1(CC2)C#N       2.21037    1.596580    1.136570   5.8218   76.66 -0.2884 -0.0292  0.2592  1078.0750  0.113629 -379.674776 -379.666964 -379.666020 -379.707302  29.071 -1617.725732 -1626.156316 -1634.453240 -1515.262925
33819    gdb_33820              N#CC12CC1(NC2)C#N       2.31268    1.553700    1.142830   4.4371   73.70 -0.2624 -0.0392  0.2232  1058.1370  0.102073 -395.704231 -395.696526 -395.695582 -395.736685  28.469 -1487.604838 -1495.213385 -1502.917313 -1391.474225
33820    gdb_33821              N#CC12CC1(OC2)C#N       2.36309    1.548560    1.148710   4.6188   69.79 -0.2873 -0.0481  0.2392  1040.4548  0.089165 -415.580360 -415.572798 -415.571854 -415.612720  27.617 -1422.145610 -1428.955337 -1436.066269 -1332.693574
33821    gdb_33822              N#CC12CCC1(N2)C#N       2.29257    1.576240    1.124160   6.5373   73.02 -0.3018 -0.0386  0.2632  1066.7965  0.101885 -395.709348 -395.701683 -395.700739 -395.741763  28.305 -1490.815802 -1498.449449 -1506.153377 -1394.660715
33822    gdb_33823              N#CC12CCC1(O2)C#N       2.31154    1.608860    1.118200   5.3273   69.76 -0.3004 -0.0500  0.2504  1051.4426  0.088714 -415.585488 -415.577854 -415.576910 -415.617908  27.856 -1425.363476 -1432.128023 -1439.238955 -1335.949091
33823    gdb_33824             C#CC12CC1C1(CC1)C2       4.18398    1.083620    0.996890   0.7930   89.00 -0.2283  0.0402  0.2685  1244.6427  0.158349 -348.679548 -348.671286 -348.670342 -348.712062  33.123 -1917.585928 -1929.289598 -1939.958506 -1788.989881
33824    gdb_33825             C#CC12CC1C1(CC1)O2       4.05154    1.179340    1.052470   1.7718   81.78 -0.2289  0.0174  0.2462  1166.1833  0.133775 -384.593575 -384.585566 -384.584622 -384.625868  31.788 -1727.303864 -1737.388561 -1746.871477 -1611.684075
33825    gdb_33826             C#CC12CC1C1(CO1)C2       4.35632    1.087880    1.003600   1.3136   81.18 -0.2405  0.0313  0.2718  1197.1285  0.134480 -384.605608 -384.597640 -384.596695 -384.637964  31.370 -1734.854680 -1744.965105 -1754.447393 -1619.274424
33826    gdb_33827             C#CC12CC3(CC3)C1N2       4.39057    1.077580    0.997160   1.9623   85.11 -0.2397  0.0322  0.2719  1227.3755  0.147028 -364.719342 -364.711251 -364.710307 -364.751748  32.141 -1793.952850 -1804.874644 -1814.950556 -1671.666406
33827    gdb_33828             C#CC12CC3(CC3)C1O2       4.59950    1.070550    0.998640   1.9449   81.68 -0.2412  0.0199  0.2611  1214.4283  0.134025 -384.598111 -384.590076 -384.589131 -384.630511  31.583 -1730.150245 -1740.218626 -1749.700915 -1614.597600
33828    gdb_33829             C#CC12CC3(CN3)C1N2       4.51478    1.079970    1.000950   2.6248   81.05 -0.2447  0.0279  0.2726  1201.0418  0.135801 -380.760407 -380.752478 -380.751533 -380.792742  31.188 -1671.117335 -1681.251606 -1690.733894 -1555.163712
33829    gdb_33830             C#CC12CC3(CN3)C1O2       4.69413    1.074750    1.002710   2.8743   77.60 -0.2442  0.0154  0.2595  1188.0559  0.122783 -400.638213 -400.630351 -400.629406 -400.670506  30.633 -1606.710439 -1615.998200 -1624.887492 -1497.468025
33830    gdb_33831             C#CC12CC3(CO3)C1N2       4.60395    1.081490    1.003930   2.1064   77.32 -0.2528  0.0227  0.2755  1179.8144  0.123052 -400.643939 -400.636124 -400.635180 -400.676219  30.426 -1610.303556 -1619.620809 -1628.510729 -1501.052984
33831    gdb_33832             C#CC12CC3(CO3)C1O2       4.78434    1.075820    1.005810   3.1376   73.85 -0.2495  0.0102  0.2597  1167.0230  0.110032 -420.520774 -420.513034 -420.512090 -420.552997  29.857 -1545.287348 -1553.763112 -1562.060036 -1442.738572
33832    gdb_33833             C#CC12CN1C1(CC1)C2       4.32326    1.121910    1.038400   1.5665   85.09 -0.2342  0.0203  0.2545  1194.7923  0.146497 -364.717175 -364.709074 -364.708130 -364.749518  32.262 -1792.593038 -1803.508557 -1813.584469 -1670.267061
33833    gdb_33834             N#CC12CC1C1(CC1)C2       4.19671    1.086850    1.000710   4.4159   82.87 -0.2633  0.0196  0.2830  1215.4736  0.148364 -364.787362 -364.779513 -364.778569 -364.819671  30.807 -1836.636012 -1847.709663 -1857.785575 -1714.288700
33834    gdb_33835             N#CC12CC1C1(CC1)N2       4.22101    1.124600    1.025700   4.9468   79.38 -0.2399  0.0086  0.2485  1177.8728  0.136578 -380.822674 -380.814956 -380.814012 -380.854832  30.280 -1710.190438 -1720.457113 -1729.940029 -1594.125746
33835    gdb_33836             N#CC12CC1C1(CC1)O2       4.06479    1.183080    1.056880   4.6681   75.78 -0.2536 -0.0052  0.2484  1138.4310  0.123554 -400.697879 -400.690242 -400.689297 -400.730003  29.628 -1644.151391 -1653.580341 -1662.469634 -1534.802928
33836    gdb_33837             N#CC12CC1C1(CN1)C2       4.29009    1.090650    1.006310   3.8368   79.33 -0.2572  0.0145  0.2718  1187.8915  0.137194 -380.829520 -380.821846 -380.820902 -380.861713  29.863 -1714.486365 -1724.780650 -1734.263566 -1598.443636
33837    gdb_33838             N#CC12CC1C1(CO1)C2       4.37684    1.090930    1.007310   2.8161   75.22 -0.2786  0.0105  0.2891  1168.2193  0.124409 -400.712348 -400.704776 -400.703832 -400.744515  29.107 -1653.230819 -1662.700557 -1671.590477 -1543.909338
33838    gdb_33839             N#CC12CC3(CC3)C1N2       4.40598    1.080240    1.000440   5.2384   79.10 -0.2721  0.0104  0.2825  1198.8543  0.136887 -380.825522 -380.817808 -380.816863 -380.857750  29.957 -1711.977584 -1722.246769 -1731.729057 -1595.956817
33839    gdb_33840             N#CC12CC3(CC3)C1O2       4.60677    1.073710    1.002560   4.5389   75.78 -0.2743 -0.0031  0.2712  1185.7506  0.123773 -400.702028 -400.694356 -400.693412 -400.734258  29.463 -1646.754926 -1656.161913 -1665.051833 -1537.472979
33840    gdb_33841             N#CC12CC3(CN3)C1N2       4.53182    1.082800    1.004190   4.8133   75.15 -0.2625  0.0060  0.2684  1172.6156  0.125593 -396.866030 -396.858466 -396.857522 -396.898196  29.045 -1588.792547 -1598.266678 -1607.156598 -1479.110249
33841    gdb_33842             N#CC12CC3(CN3)C1O2       4.70118    1.078140    1.006650   4.2338   71.81 -0.2645 -0.0079  0.2566  1159.5201  0.112481 -416.741526 -416.734020 -416.733076 -416.773650  28.545 -1522.936105 -1531.558079 -1539.855003 -1419.965016
33842    gdb_33843             N#CC12CC3(CO3)C1N2       4.62609    1.084220    1.007250   3.9116   71.48 -0.2811  0.0004  0.2814  1151.4460  0.112821 -416.748946 -416.741494 -416.740550 -416.781061  28.296 -1527.592222 -1536.248081 -1544.545005 -1424.615485
33843    gdb_33844             N#CC12CC3(CO3)C1O2       4.79554    1.079070    1.009920   3.6885   68.14 -0.2789 -0.0135  0.2654  1138.5479  0.099729 -436.623437 -436.616053 -436.615109 -436.655490  27.770 -1461.105133 -1468.915110 -1476.619038 -1364.827055
33844    gdb_33845             N#CC12CN1C1(CC1)C2       4.33181    1.125710    1.042090   4.6320   79.01 -0.2592 -0.0012  0.2580  1166.6371  0.136330 -380.822462 -380.814743 -380.813799 -380.854615  30.077 -1710.057406 -1720.323454 -1729.806370 -1593.989577
33845    gdb_33846               C#CC12CC1C1CC1C2       3.96094    1.263920    1.132210   0.9135   85.53 -0.2290  0.0467  0.2757  1123.6174  0.160141 -348.703844 -348.696150 -348.695206 -348.735583  31.712 -1932.831886 -1944.891982 -1955.560890 -1803.749520
33846    gdb_33847               C#CC12CC1C1CC1O2       4.07244    1.329920    1.187890   1.7854   78.73 -0.2317  0.0307  0.2624  1060.1669  0.135538 -384.617828 -384.610402 -384.609458 -384.649365  30.308 -1742.522840 -1752.973374 -1762.456290 -1626.428654
33847    gdb_33848               C#CC12CC1C1OC1C2       4.07995    1.296970    1.155300   1.2508   77.96 -0.2378  0.0376  0.2754  1067.3728  0.136099 -384.633775 -384.626392 -384.625448 -384.665295  29.954 -1752.529726 -1763.007243 -1772.490159 -1636.424873
33848    gdb_33849               C#CC12CC3CC3C1N2       4.12893    1.266090    1.134040   2.2479   81.81 -0.2322  0.0383  0.2705  1103.8152  0.148752 -364.744439 -364.736929 -364.735985 -364.776045  30.744 -1809.701443 -1820.987820 -1831.063732 -1686.912992
33849    gdb_33850               C#CC12CC3CC3C1O2       4.33683    1.277680    1.146830   1.8942   78.46 -0.2494  0.0245  0.2739  1080.1457  0.136054 -384.632496 -384.625117 -384.624173 -384.664001  29.946 -1751.727142 -1762.207169 -1771.690085 -1635.612876
33850    gdb_33851               C#CC12CC3NC3C1N2       4.23301    1.291100    1.151800   3.4414   78.24 -0.2330  0.0384  0.2714  1069.6655  0.137699 -380.791416 -380.784144 -380.783199 -380.822823  29.647 -1690.575762 -1701.122306 -1710.604594 -1574.039811
33851    gdb_33852               C#CC12CC3NC3C1O2       4.38566    1.286410    1.150070   3.2526   75.02 -0.2438  0.0237  0.2674  1058.6838  0.124370 -400.667467 -400.660193 -400.659249 -400.698936  29.194 -1625.067587 -1634.724323 -1643.614243 -1515.308106
33852    gdb_33853               C#CC12CC3OC3C1N2       4.26477    1.300500    1.158680   2.5117   74.04 -0.2416  0.0284  0.2700  1047.1451  0.124882 -400.674370 -400.667187 -400.666243 -400.705747  28.890 -1629.399282 -1639.113121 -1648.003041 -1519.582069
33853    gdb_33854               C#CC12CC3OC3C1O2       4.42097    1.298000    1.158070   3.1209   70.79 -0.2579  0.0153  0.2732  1034.9961  0.111573 -420.550685 -420.543513 -420.542568 -420.582114  28.394 -1564.056770 -1572.888959 -1581.185256 -1461.009752
33854    gdb_33855               C#CC12CN1C1CC1C2       4.03977    1.305940    1.165040   1.7015   81.96 -0.2324  0.0325  0.2650  1086.1511  0.148150 -364.736643 -364.729098 -364.728154 -364.768276  30.829 -1804.809383 -1816.073797 -1826.149709 -1682.037875
33855    gdb_33856               C#CC12CN3CC3C1N2       4.19555    1.288630    1.153850   0.9557   78.43 -0.2259  0.0267  0.2526  1072.6674  0.136952 -380.779081 -380.771702 -380.770758 -380.810621  29.807 -1682.835438 -1693.314839 -1702.797755 -1566.382946
33856    gdb_33857               C#CC12CN3CC3C1O2       4.42410    1.296930    1.165520   0.9491   75.11 -0.2336  0.0144  0.2481  1050.0985  0.124253 -400.666798 -400.659546 -400.658602 -400.698246  29.004 -1624.647784 -1634.318325 -1643.208245 -1514.875124
33857    gdb_33858               N#CC12CC1C1CC1C2       3.95074    1.274090    1.139520   4.4311   79.70 -0.2631  0.0270  0.2902  1094.1830  0.150114 -364.812571 -364.805286 -364.804342 -364.844113  29.413 -1852.454886 -1863.882453 -1873.958365 -1729.626275
33858    gdb_33859               N#CC12CC1C1CC1N2       4.06128    1.303330    1.166340   4.9460   76.40 -0.2382  0.0227  0.2609  1061.6996  0.138298 -380.849549 -380.842341 -380.841397 -380.880989  29.073 -1727.054743 -1737.641447 -1747.124363 -1610.539499
33859    gdb_33860               N#CC12CC1C1CC1O2       4.06219    1.341030    1.196380   4.8882   72.96 -0.2601  0.0099  0.2701  1031.5041  0.125351 -400.723871 -400.716823 -400.715879 -400.755230  28.126 -1660.461605 -1670.260158 -1679.150078 -1550.633097
33860    gdb_33861               N#CC12CC1C1CN1C2       4.01638    1.297090    1.159560   4.2330   76.27 -0.2428  0.0157  0.2585  1063.2293  0.138375 -380.846910 -380.839758 -380.838814 -380.878371  28.479 -1725.398746 -1736.020591 -1745.503507 -1608.896680
33861    gdb_33862               N#CC12CC1C1NC1C2       4.03409    1.296980    1.154970   4.8685   76.34 -0.2564  0.0267  0.2831  1061.7897  0.138831 -380.857711 -380.850635 -380.849691 -380.889074  28.457 -1732.176471 -1742.846007 -1752.328923 -1615.612909
33862    gdb_33863               N#CC12CC1C1OC1C2       4.07075    1.308290    1.163130   3.1115   72.28 -0.2748  0.0175  0.2923  1038.0421  0.126008 -400.741587 -400.734602 -400.733658 -400.772915  27.692 -1671.578554 -1681.416641 -1690.306561 -1561.730594
33863    gdb_33864               N#CC12CC1N1CC1C2       4.07109    1.295890    1.159560   4.2137   76.38 -0.2508  0.0196  0.2704  1062.3902  0.138180 -380.846152 -380.838983 -380.838038 -380.877619  28.570 -1724.923095 -1735.534272 -1745.016560 -1608.424794
33864    gdb_33865               N#CC12CC3CC3C1N2       4.12287    1.275380    1.140550   5.4204   76.03 -0.2589  0.0175  0.2763  1075.0107  0.138520 -380.851683 -380.844540 -380.843596 -380.883118  28.605 -1728.393847 -1739.021339 -1748.504255 -1611.875466
33865    gdb_33866               N#CC12CC3CC3C1O2       4.32358    1.286470    1.153720   4.4257   72.81 -0.2816  0.0023  0.2839  1051.8303  0.125766 -400.737370 -400.730350 -400.729406 -400.768701  27.853 -1668.932349 -1678.748472 -1687.638392 -1559.086271
33866    gdb_33867               N#CC12CC3NC3C1N2       4.22396    1.301920    1.159540   6.2273   72.51 -0.2606  0.0179  0.2784  1040.3766  0.127511 -396.898730 -396.891837 -396.890893 -396.929950  27.471 -1609.312091 -1619.207281 -1628.097201 -1499.036170
33867    gdb_33868               N#CC12CC3NC3C1O2       4.37088    1.296570    1.157970   5.2934   69.40 -0.2618  0.0014  0.2632  1029.8114  0.114074 -416.772378 -416.765465 -416.764521 -416.803666  27.101 -1542.296013 -1551.290099 -1559.587023 -1438.800326
33868    gdb_33869               N#CC12CC3OC3C1N2       4.25621    1.311100    1.166160   4.4792   68.43 -0.2697  0.0074  0.2771  1018.3219  0.114662 -416.780597 -416.773787 -416.772842 -416.811790  26.741 -1547.453509 -1556.512229 -1564.808526 -1443.898209
33869    gdb_33870               N#CC12CC3OC3C1O2       4.40765    1.308080    1.165840   3.8449   65.28 -0.2884 -0.0075  0.2809  1006.4969  0.101261 -436.654576 -436.647762 -436.646818 -436.685824  26.314 -1480.645136 -1488.812793 -1496.516721 -1383.861913
33870    gdb_33871               N#CC12CN1C1CC1C2       4.02948    1.316580    1.172850   4.9225   76.17 -0.2574  0.0118  0.2692  1057.4033  0.137989 -380.843454 -380.836291 -380.835347 -380.874898  28.643 -1723.230075 -1733.845018 -1743.327934 -1606.717342
33871    gdb_33872               N#CC12CN3CC3C1N2       4.19470    1.296940    1.160180   4.6242   72.71 -0.2445  0.0053  0.2497  1044.5713  0.126674 -396.884968 -396.877947 -396.877003 -396.916335  27.705 -1600.676313 -1610.491181 -1619.381101 -1490.492635
33872    gdb_33873               N#CC12CN3CC3C1O2       4.41584    1.304830    1.172120   3.3792   69.52 -0.2513 -0.0084  0.2428  1022.4651  0.113908 -416.770281 -416.763379 -416.762435 -416.801556  26.950 -1540.980126 -1549.981115 -1558.278039 -1437.476282
33873    gdb_33874               C#CC12CC1C1CC2C1       3.28555    1.520000    1.310500   0.9526   85.82 -0.2278  0.0520  0.2798  1026.8561  0.161048 -348.684490 -348.677315 -348.676371 -348.715677  30.419 -1920.687077 -1933.072850 -1943.741758 -1791.258326
33874    gdb_33875               C#CC12CC1C1CC2O1       3.39013    1.529760    1.316440   1.9626   78.21 -0.2374  0.0417  0.2791   992.5352  0.136668 -384.601032 -384.593998 -384.593054 -384.632190  29.196 -1731.983198 -1742.679717 -1752.162633 -1615.651187
33875    gdb_33876               C#CC12CN1C1CC2C1       3.37625    1.554820    1.340800   1.6832   82.22 -0.2350  0.0363  0.2713   996.2962  0.149014 -364.719693 -364.712653 -364.711708 -364.750779  29.633 -1794.173105 -1805.754411 -1815.829696 -1671.058350
33876    gdb_33877               C#CC12NC1C1CC2C1       3.43441    1.504510    1.314770   1.1907   82.69 -0.2218  0.0347  0.2566  1009.0492  0.149517 -364.726436 -364.719393 -364.718449 -364.757559  29.605 -1798.404398 -1809.983822 -1820.059734 -1675.312861
33877    gdb_33878               C#CC12NC1C1CC2O1       3.54594    1.512760    1.320080   1.2321   75.16 -0.2320  0.0264  0.2584   974.8807  0.125116 -400.641857 -400.634957 -400.634013 -400.672942  28.378 -1608.997082 -1618.888506 -1627.778426 -1498.996637
33878    gdb_33879               C#CC12OC1C1CC2C1       3.50886    1.499090    1.317970   1.9931   78.38 -0.2439  0.0211  0.2649   995.0383  0.136667 -384.607963 -384.601015 -384.600070 -384.639051  28.872 -1736.332463 -1747.082947 -1756.565236 -1619.956527
33879    gdb_33880               C#CC12OC1C1CC2O1       3.62274    1.505790    1.322390   0.3990   70.96 -0.2446  0.0109  0.2555   961.3754  0.112226 -420.521549 -420.514741 -420.513797 -420.552601  27.669 -1545.773668 -1554.834270 -1563.131194 -1442.490079
33880    gdb_33881               N#CC12CC1C1CC2C1       3.29249    1.530690    1.320030   4.4739   79.99 -0.2658  0.0325  0.2983   999.7481  0.151029 -364.793141 -364.786375 -364.785431 -364.824137  28.117 -1840.262386 -1852.015630 -1862.091542 -1717.091155
33881    gdb_33882               N#CC12CC1C1CC2O1       3.39811    1.540950    1.326130   5.0759   72.45 -0.2669  0.0211  0.2880   965.4658  0.126590 -400.708427 -400.701793 -400.700849 -400.739395  26.924 -1650.770356 -1660.828698 -1669.718618 -1540.696492
33882    gdb_33883               N#CC12CC1C1CN2C1       3.35961    1.589460    1.364840   5.1709   76.37 -0.2470  0.0234  0.2704   961.7652  0.139050 -380.813051 -380.806415 -380.805471 -380.843927  27.386 -1704.151919 -1715.097559 -1724.580475 -1587.282760
33883    gdb_33884               N#CC12CC1N1CC2C1       3.43509    1.535080    1.332390   3.5907   76.74 -0.2423  0.0269  0.2692   974.3869  0.139275 -380.816212 -380.809565 -380.808621 -380.847136  27.334 -1706.135475 -1717.074212 -1726.557128 -1589.296437
33884    gdb_33885               N#CC12CN1C1CC2C1       3.38020    1.566870    1.350220   4.8408   76.48 -0.2596  0.0156  0.2753   969.7943  0.138817 -380.826345 -380.819679 -380.818735 -380.857253  27.470 -1712.494024 -1723.420838 -1732.903754 -1595.644945
33885    gdb_33886               N#CC12NC1C1CC2C1       3.43815    1.516680    1.325460   3.5159   76.94 -0.2511  0.0135  0.2645   981.5206  0.139390 -380.832743 -380.826097 -380.825153 -380.863671  27.369 -1716.508826 -1727.448191 -1736.931107 -1599.672298
33886    gdb_33887               N#CC12NC1C1CC2N1       3.48773    1.521760    1.326580   2.9692   73.25 -0.2594  0.0043  0.2637   962.5578  0.127969 -396.869295 -396.862739 -396.861795 -396.900197  26.672 -1590.841364 -1600.948024 -1609.837944 -1480.365895
33887    gdb_33888               N#CC12NC1C1CC2O1       3.55134    1.525050    1.330650   3.7232   69.48 -0.2604  0.0042  0.2646   947.5580  0.114919 -416.746809 -416.740298 -416.739354 -416.777706  26.173 -1526.251235 -1535.497580 -1543.794504 -1422.510192
33888    gdb_33889               N#CC12OC1C1CC2C1       3.51568    1.509370    1.328050   4.5039   72.69 -0.2785 -0.0014  0.2771   968.1173  0.126472 -400.712589 -400.706017 -400.705072 -400.743494  26.722 -1653.382049 -1663.479296 -1672.368588 -1543.268652
33889    gdb_33890               N#CC12OC1C1CC2N1       3.56649    1.513070    1.328370   3.4535   69.01 -0.2584 -0.0112  0.2472   949.5950  0.115014 -416.747824 -416.741331 -416.740387 -416.778711  26.070 -1526.888157 -1536.145797 -1544.442721 -1423.140839
33890    gdb_33891               N#CC12OC1C1CC2O1       3.63412    1.514960    1.331810   4.1142   65.34 -0.2682 -0.0126  0.2556   934.9494  0.101944 -436.624630 -436.618185 -436.617241 -436.655508  25.560 -1461.853752 -1470.252959 -1477.956887 -1364.838350
33891    gdb_33892               C#CC12CC1C1CCC21       3.79014    1.264810    1.147450   0.9179   86.98 -0.2213  0.0358  0.2571  1126.7212  0.159528 -348.670553 -348.662850 -348.661906 -348.702354  31.621 -1911.941484 -1923.995932 -1934.664840 -1782.898024
33892    gdb_33893               C#CC12CC1C1COC21       3.94663    1.287760    1.175410   1.9792   79.80 -0.2306  0.0284  0.2590  1074.8397  0.135777 -384.593432 -384.586010 -384.585066 -384.625072  29.839 -1727.214130 -1737.667175 -1747.150091 -1611.184578
33893    gdb_33894               C#CC12CC1C1OCC21       3.97550    1.283780    1.162800   1.0090   79.38 -0.2318  0.0237  0.2555  1074.5853  0.135798 -384.593063 -384.585666 -384.584722 -384.624672  29.800 -1726.982579 -1737.451312 -1746.934228 -1610.933575
33894    gdb_33895               C#CC12CN1C1CCC21       3.90452    1.294670    1.170950   1.8321   83.27 -0.2232  0.0155  0.2386  1093.6204  0.147782 -364.706106 -364.698560 -364.697616 -364.737759  30.741 -1785.647141 -1796.910927 -1806.986839 -1662.888182
33895    gdb_33896               C#CC12CN1C1COC21       4.07163    1.315090    1.198130   0.6817   76.22 -0.2349  0.0059  0.2408  1043.3019  0.123878 -400.627287 -400.619994 -400.619050 -400.658826  29.022 -1599.854276 -1609.499089 -1618.389009 -1490.138720
33896    gdb_33897               C#CC12NC1C1CCC21       3.96059    1.276670    1.163230   1.1962   84.01 -0.2192  0.0270  0.2462  1099.7164  0.148105 -364.711372 -364.703802 -364.702858 -364.743114  30.740 -1788.951603 -1800.200329 -1810.276241 -1666.248493
33897    gdb_33898               C#CC12NC1C1COC21       4.03326    1.312490    1.184660   2.8354   76.92 -0.2265  0.0192  0.2457  1049.9460  0.124259 -400.629460 -400.622193 -400.621249 -400.660993  28.974 -1601.217853 -1610.878981 -1619.768901 -1491.498532
33898    gdb_33899               C#CC12NC1C1OCC21       4.21601    1.273590    1.169630   2.4382   76.42 -0.2271  0.0162  0.2433  1056.0728  0.124300 -400.629066 -400.621831 -400.620887 -400.660562  28.922 -1600.970614 -1610.651823 -1619.541743 -1491.228075
33899    gdb_33900               C#CC12OC1C1CCC21       4.03439    1.291570    1.174480   1.7394   79.77 -0.2418  0.0154  0.2572  1078.3275  0.135204 -384.593704 -384.586217 -384.585273 -384.625446  29.989 -1727.384812 -1737.797069 -1747.279985 -1611.419267
33900    gdb_33901               C#CC12OC1C1COC21       4.11082    1.327580    1.196070   2.8209   72.80 -0.2448  0.0062  0.2510  1029.2410  0.111402 -420.510948 -420.503773 -420.502829 -420.542468  28.196 -1539.121445 -1547.951751 -1556.248675 -1436.131530
33901    gdb_33902               C#CC12OC1C1OCC21       4.30567    1.288020    1.180780   2.6595   72.24 -0.2465  0.0042  0.2507  1035.1605  0.111433 -420.510476 -420.503334 -420.502390 -420.541952  28.140 -1538.825260 -1547.676275 -1555.973199 -1435.807735
33902    gdb_33903               N#CC12CC1C1CCC21       3.79863    1.270740    1.153060   4.5342   80.82 -0.2548  0.0150  0.2698  1098.3419  0.149523 -364.778666 -364.771372 -364.770427 -364.810275  29.310 -1831.179194 -1842.601112 -1852.676397 -1708.392625
33903    gdb_33904               N#CC12CC1C1CCN21       3.84529    1.328760    1.195190   5.2552   77.38 -0.2414  0.0020  0.2434  1055.0815  0.137735 -380.812113 -380.804988 -380.804044 -380.843567  28.400 -1703.563316 -1714.202103 -1723.685019 -1587.056857
33904    gdb_33905               N#CC12CC1C1COC21       3.96223    1.293050    1.181360   4.7457   73.75 -0.2660  0.0070  0.2731  1046.7522  0.125733 -400.700464 -400.693447 -400.692503 -400.731912  27.548 -1645.773502 -1655.591508 -1664.481428 -1536.000842
33905    gdb_33906               N#CC12CC1C1OCC21       3.97962    1.291570    1.169470   2.7772   73.37 -0.2666  0.0027  0.2694  1045.8568  0.125738 -400.700042 -400.693049 -400.692105 -400.731457  27.521 -1645.508693 -1655.341759 -1664.231679 -1535.715326
33906    gdb_33907               N#CC12CC1N1CCC21       3.94078    1.290350    1.167750   4.3984   77.56 -0.2382  0.0086  0.2468  1069.7065  0.137875 -380.813682 -380.806550 -380.805606 -380.845163  28.336 -1704.547877 -1715.182272 -1724.665188 -1588.058362
33907    gdb_33908               N#CC12CN1C1CCC21       3.91323    1.300410    1.176700   4.9017   77.13 -0.2495 -0.0059  0.2437  1066.0975  0.137598 -380.811719 -380.804556 -380.803612 -380.843194  28.552 -1703.316077 -1713.931019 -1723.413935 -1586.822796
33908    gdb_33909               N#CC12CN1C1CNC21       4.05742    1.303290    1.189880   5.2058   74.07 -0.2470 -0.0054  0.2416  1040.9694  0.126149 -396.851294 -396.844218 -396.843274 -396.882715  27.957 -1579.545575 -1589.325930 -1598.215850 -1469.395782
33909    gdb_33910               N#CC12CN1C1COC21       4.09126    1.319610    1.204070   4.3270   70.19 -0.2617 -0.0156  0.2461  1016.1705  0.113677 -416.731641 -416.724733 -416.723788 -416.762990  26.837 -1516.733179 -1525.730403 -1534.026699 -1413.275770
33910    gdb_33911               N#CC12NC1C1CCC21       3.97042    1.281670    1.168370   3.5569   77.98 -0.2485  0.0053  0.2538  1072.2057  0.137929 -380.817057 -380.809871 -380.808927 -380.848622  28.542 -1706.665720 -1717.266230 -1726.749146 -1590.228915
33911    gdb_33912               N#CC12NC1C1CNC21       4.02199    1.299160    1.175220   4.2930   75.00 -0.2313  0.0053  0.2366  1048.3623  0.126396 -396.851761 -396.844665 -396.843720 -396.883244  28.005 -1579.838621 -1589.606426 -1598.495719 -1469.727734
33912    gdb_33913               N#CC12NC1C1COC21       4.05059    1.316880    1.190000   4.3782   71.00 -0.2557 -0.0031  0.2526  1022.7861  0.114053 -416.734105 -416.727218 -416.726274 -416.765460  26.791 -1518.279361 -1527.289763 -1535.586687 -1414.825717
33913    gdb_33914               N#CC12NC1C1OCC21       4.22341    1.279810    1.175650   1.9346   70.57 -0.2555 -0.0059  0.2496  1028.1551  0.114051 -416.733656 -416.726789 -416.725845 -416.764985  26.768 -1517.997609 -1527.020561 -1535.317485 -1414.527650
33914    gdb_33915               N#CC12OC1C1CCC21       4.04444    1.296160    1.179040   4.3678   73.86 -0.2761 -0.0078  0.2683  1051.5702  0.124938 -400.697621 -400.690495 -400.689550 -400.729193  27.888 -1643.989494 -1653.739101 -1662.628394 -1534.294646
33915    gdb_33916               N#CC12OC1C1CNC21       4.11426    1.310790    1.185220   5.2746   70.89 -0.2388 -0.0078  0.2310  1028.6889  0.113453 -416.732348 -416.725318 -416.724374 -416.763827  27.325 -1517.176827 -1526.097495 -1534.394419 -1413.800995
33916    gdb_33917               N#CC12OC1C1COC21       4.13396    1.330350    1.200480   4.9300   66.97 -0.2705 -0.0175  0.2530  1003.0912  0.101124 -436.613721 -436.606907 -436.605963 -436.645066  26.096 -1455.008256 -1463.175913 -1470.879841 -1358.285901
33917    gdb_33918               N#CC12OC1C1OCC21       4.31349    1.293570    1.186050   3.0485   66.51 -0.2690 -0.0196  0.2495  1008.1331  0.101096 -436.613173 -436.606375 -436.605431 -436.644496  26.083 -1454.664381 -1462.842078 -1470.546006 -1357.928221
33918    gdb_33919                C#CC12CC1C=CCC2       3.31567    1.317420    1.125240   0.7023   87.80 -0.2246  0.0129  0.2375  1135.5848  0.160344 -348.727493 -348.719516 -348.718572 -348.759520  32.293 -1947.671847 -1959.554357 -1970.223265 -1818.770203
33919    gdb_33920                C#CC12CC1C=CCO2       3.41275    1.387380    1.179360   1.5850   80.78 -0.2205  0.0057  0.2262  1071.2638  0.135490 -384.636273 -384.628458 -384.627514 -384.668270  31.025 -1754.097243 -1764.303677 -1773.786593 -1638.291712
33920    gdb_33921                C#CC12CC1N=COC2       3.53558    1.369790    1.163860   1.4686   76.49 -0.2322  0.0046  0.2368  1051.8229  0.124964 -400.710057 -400.702387 -400.701442 -400.742109  29.627 -1651.793196 -1661.201438 -1670.090731 -1542.399552
33921    gdb_33922                C#CC12CCC=CC1N2       3.41952    1.324750    1.124660   2.1113   84.08 -0.2263 -0.0020  0.2243  1115.8399  0.148870 -364.767383 -364.759538 -364.758594 -364.799352  31.424 -1824.099010 -1835.175171 -1845.251083 -1701.538344
33922    gdb_33923                C#CC12CCC=CC1O2       3.57128    1.330220    1.128480   1.7984   80.43 -0.2404 -0.0076  0.2327  1097.1223  0.135954 -384.652180 -384.644416 -384.643471 -384.684127  30.745 -1764.079029 -1774.317466 -1783.799754 -1648.242122
33923    gdb_33924                C#CC12CN1C=NCC2       3.50095    1.358420    1.162630   2.0677   79.54 -0.2407 -0.0072  0.2335  1074.0437  0.136687 -380.813078 -380.805324 -380.804380 -380.845054  30.450 -1704.168862 -1714.412946 -1723.895862 -1587.989963
33924    gdb_33925                N#CC12CC1C=CCC2       3.30985    1.328170    1.131260   4.2632   81.90 -0.2461 -0.0026  0.2435  1107.3239  0.150266 -364.835892 -364.828303 -364.827358 -364.867741  30.058 -1867.089024 -1878.325827 -1888.401112 -1744.453057
33925    gdb_33926                N#CC12CC1C=CCN2       3.34761    1.369770    1.154240   4.5918   78.64 -0.2281 -0.0030  0.2251  1075.6433  0.138156 -380.867338 -380.859684 -380.858740 -380.899409  29.794 -1738.217500 -1748.524336 -1758.007252 -1622.098215
33926    gdb_33927                N#CC12CC1C=CCO2       3.40193    1.399690    1.185440   4.9847   75.00 -0.2448 -0.0104  0.2344  1044.1779  0.125258 -400.742468 -400.734998 -400.734054 -400.774345  28.895 -1672.131390 -1681.665134 -1690.555054 -1562.627932
33927    gdb_33928                N#CC12CC1N=COC2       3.52037    1.381480    1.169400   2.9424   70.91 -0.2577 -0.0127  0.2450  1024.7939  0.114740 -416.816062 -416.808744 -416.807800 -416.848004  27.466 -1569.708116 -1578.448061 -1586.744985 -1466.622820
33928    gdb_33929                N#CC12CCC=CC1N2       3.41633    1.334770    1.129520   5.3012   78.22 -0.2489 -0.0181  0.2308  1088.3526  0.138630 -380.874424 -380.866934 -380.865990 -380.906234  29.309 -1742.664029 -1753.073776 -1762.556692 -1626.380964
33929    gdb_33930                N#CC12CCC=CC1O2       3.56020    1.340180    1.133950   4.4078   74.74 -0.2627 -0.0252  0.2375  1069.8831  0.125654 -400.757351 -400.749932 -400.748988 -400.789144  28.673 -1681.470606 -1691.036354 -1699.926274 -1571.914438
33930    gdb_33931                N#CC12CN1C=NCC2       3.49469    1.368860    1.168490   3.5993   73.89 -0.2582 -0.0239  0.2343  1046.9500  0.126389 -396.918567 -396.911162 -396.910218 -396.950383  28.376 -1621.759987 -1631.333892 -1640.223812 -1511.858061
33931    gdb_33932               C#CC12CC1CC1CC21       3.10546    1.405990    1.223750   0.9179   85.42 -0.2292  0.0488  0.2780  1088.9002  0.160122 -348.703367 -348.695681 -348.694737 -348.735092  31.729 -1932.532565 -1944.597680 -1955.266588 -1803.441413
33932    gdb_33933               C#CC12CC1CC1CN21       3.15107    1.459750    1.264500   2.0941   82.07 -0.2347  0.0453  0.2800  1049.9781  0.148153 -364.736239 -364.728708 -364.727764 -364.767833  30.839 -1804.555869 -1815.829068 -1825.904980 -1681.759888
33933    gdb_33934               C#CC12CC1CC1NC21       3.20457    1.410790    1.243250   1.5568   82.28 -0.2296  0.0499  0.2794  1060.8361  0.148833 -364.749169 -364.741674 -364.740730 -364.780739  30.803 -1812.669561 -1823.965350 -1834.041262 -1689.858519
33934    gdb_33935               C#CC12CC1CC1OC21       3.26987    1.414560    1.253710   1.6286   78.25 -0.2378  0.0413  0.2791  1039.2209  0.136084 -384.634108 -384.626712 -384.625768 -384.665640  30.002 -1752.738686 -1763.208046 -1772.690962 -1636.641363
33935    gdb_33936               C#CC12CC1OC1CC21       3.28978    1.427560    1.244860   0.7930   78.20 -0.2334  0.0446  0.2781  1039.4321  0.135650 -384.618360 -384.610913 -384.609968 -384.649907  30.362 -1742.856674 -1753.294031 -1762.776320 -1626.768764
33936    gdb_33937               C#CC12CN1CC1CC21       3.16658    1.445700    1.246790   1.7552   81.82 -0.2254  0.0336  0.2591  1057.2877  0.148267 -364.737465 -364.729928 -364.728984 -364.769097  30.790 -1805.325195 -1816.594629 -1826.670541 -1682.553059
33937    gdb_33938               C#CC12CN1CC1NC21       3.26762    1.449710    1.268600   2.3692   78.75 -0.2280  0.0342  0.2621  1029.1092  0.136924 -380.782513 -380.775166 -380.774221 -380.813987  29.879 -1684.989049 -1695.488530 -1704.970818 -1568.495141
33938    gdb_33939               C#CC12CN1CC1OC21       3.33248    1.453780    1.280450   1.0083   74.79 -0.2333  0.0256  0.2589  1007.3896  0.124173 -400.666587 -400.659349 -400.658405 -400.698013  29.056 -1624.515379 -1634.194706 -1643.084626 -1514.728915
33939    gdb_33940               C#CC12NC1CC1CC21       3.26055    1.418690    1.231020   1.1927   82.49 -0.2291  0.0334  0.2625  1063.1123  0.148911 -364.749015 -364.741554 -364.740610 -364.780541  30.701 -1812.572924 -1823.890049 -1833.965961 -1689.734272
33940    gdb_33941               C#CC12NC1CC1NC21       3.31608    1.424780    1.234210   2.2082   79.39 -0.2251  0.0312  0.2563  1043.3203  0.137158 -380.784814 -380.777435 -380.776491 -380.816325  30.018 -1686.432948 -1696.912348 -1706.395264 -1569.962257
33941    gdb_33942               C#CC12NC1CC1OC21       3.38483    1.428860    1.244860   2.8916   75.32 -0.2357  0.0226  0.2583  1021.6695  0.124452 -400.669609 -400.662335 -400.661391 -400.701079  29.186 -1626.411712 -1636.068448 -1644.958368 -1516.652857
33942    gdb_33943               C#CC12NC1CN1CC21       3.39653    1.424220    1.242960   1.8619   78.97 -0.2280  0.0242  0.2522  1036.7908  0.137193 -380.783988 -380.776669 -380.775725 -380.815436  29.727 -1685.914625 -1696.431676 -1705.914592 -1569.404402
33943    gdb_33944               C#CC12OC1CC1CC21       3.34153    1.430790    1.235160   1.9039   78.37 -0.2518  0.0205  0.2723  1044.4668  0.135976 -384.632287 -384.624914 -384.623969 -384.663790  29.972 -1751.595992 -1762.079785 -1771.562073 -1635.480472
33944    gdb_33945               C#CC12OC1CC1NC21       3.40534    1.435640    1.236940   3.1755   75.22 -0.2452  0.0182  0.2634  1025.5174  0.124329 -400.667762 -400.660492 -400.659548 -400.699230  29.216 -1625.252703 -1634.911949 -1643.801869 -1515.492593
33945    gdb_33946               C#CC12OC1CC1OC21       3.47582    1.439660    1.246460   3.1987   71.19 -0.2575  0.0086  0.2661  1004.5826  0.111556 -420.551283 -420.544105 -420.543161 -420.582724  28.428 -1564.432020 -1573.260444 -1581.557368 -1461.392532
33946    gdb_33947               C#CC12OC1CN1CC21       3.48504    1.435400    1.247160   0.9316   74.97 -0.2326  0.0108  0.2433  1018.3986  0.124265 -400.666486 -400.659266 -400.658322 -400.697895  28.972 -1624.452001 -1634.142623 -1643.032543 -1514.654869
33947    gdb_33948               N#CC12CC1CC1CC21       3.11012    1.416120    1.231510   4.4321   79.62 -0.2628  0.0293  0.2921  1060.8684  0.150093 -364.811956 -364.804676 -364.803732 -364.843484  29.442 -1852.068968 -1863.499672 -1873.575584 -1729.231571
33948    gdb_33949               N#CC12CC1CC1CN21       3.15040    1.472380    1.273740   5.4577   76.29 -0.2555  0.0254  0.2809  1022.0747  0.138080 -380.843949 -380.836815 -380.835871 -380.875345  28.606 -1723.540692 -1734.173832 -1743.656748 -1606.997838
33949    gdb_33950               N#CC12CC1CC1NC21       3.21217    1.420920    1.251160   4.3568   76.53 -0.2563  0.0304  0.2867  1032.7208  0.138765 -380.857735 -380.850647 -380.849703 -380.889107  28.522 -1732.191531 -1742.853537 -1752.336453 -1615.633617
33950    gdb_33951               N#CC12CC1CC1OC21       3.27766    1.424330    1.261160   3.8538   72.57 -0.2747  0.0211  0.2958  1011.5503  0.125972 -400.741552 -400.734551 -400.733607 -400.772894  27.758 -1671.556592 -1681.384638 -1690.274558 -1561.717416
33951    gdb_33952               N#CC12CC1CN1CC21       3.23751    1.423780    1.243210   4.0942   76.12 -0.2424  0.0185  0.2610  1034.2559  0.138315 -380.846238 -380.839085 -380.838141 -380.877690  28.525 -1724.977060 -1735.598278 -1745.081194 -1608.469347
33952    gdb_33953               N#CC12CC1OC1CC21       3.29136    1.438740    1.253500   3.4934   72.64 -0.2583  0.0243  0.2825  1011.4692  0.125535 -400.725721 -400.718672 -400.717728 -400.757073  28.113 -1661.622497 -1671.420422 -1680.310342 -1551.789596
33953    gdb_33954               N#CC12CN1CC1CC21       3.17091    1.455370    1.255540   4.9841   76.08 -0.2488  0.0131  0.2619  1029.8375  0.138089 -380.844231 -380.837071 -380.836127 -380.875674  28.626 -1723.717650 -1734.334475 -1743.817391 -1607.204289
33954    gdb_33955               N#CC12CN1CC1NC21       3.27458    1.459540    1.277790   4.9604   73.04 -0.2515  0.0135  0.2650  1001.4950  0.126712 -396.889182 -396.882210 -396.881265 -396.920473  27.722 -1603.320636 -1613.166252 -1622.055544 -1493.089267
33955    gdb_33956               N#CC12CN1CC1OC21       3.34023    1.462870    1.289070   3.8842   69.16 -0.2563  0.0042  0.2606   980.3079  0.113921 -416.772052 -416.765179 -416.764235 -416.803299  26.931 -1542.091445 -1551.110632 -1559.407556 -1438.570030
33956    gdb_33957               N#CC12NC1CC1CC21       3.26100    1.429000    1.239550   3.4151   76.79 -0.2585  0.0121  0.2706  1035.3090  0.138677 -380.855344 -380.848257 -380.847313 -380.886696  28.537 -1730.691157 -1741.353790 -1750.836706 -1614.120693
33957    gdb_33958               N#CC12NC1CC1NC21       3.31912    1.435220    1.243230   3.5748   73.72 -0.2481  0.0099  0.2580  1015.2944  0.126936 -396.891047 -396.884051 -396.883107 -396.922370  27.839 -1604.490940 -1614.321496 -1623.211416 -1494.279652
33958    gdb_33959               N#CC12NC1CC1OC21       3.38901    1.438680    1.253360   3.4911   69.72 -0.2664  0.0004  0.2668   994.1194  0.114204 -416.774718 -416.767823 -416.766879 -416.806001  27.027 -1543.764384 -1552.769765 -1561.066689 -1440.265559
33959    gdb_33960               N#CC12NC1CN1CC21       3.39927    1.433660    1.251460   2.8743   73.36 -0.2442  0.0022  0.2465  1009.3584  0.126878 -396.889033 -396.882075 -396.881131 -396.920309  27.615 -1603.227137 -1613.081538 -1621.971458 -1492.986356
33960    gdb_33961               N#CC12OC1CC1CC21       3.34391    1.439980    1.242310   4.4496   72.73 -0.2837 -0.0018  0.2819  1017.5414  0.125662 -400.737043 -400.730024 -400.729080 -400.768379  27.891 -1668.727154 -1678.543904 -1687.433824 -1558.884213
33961    gdb_33962               N#CC12OC1CC1NC21       3.40983    1.445000    1.244720   4.9172   69.62 -0.2627 -0.0043  0.2584   998.3073  0.114019 -416.772398 -416.765486 -416.764542 -416.803691  27.131 -1542.308563 -1551.303277 -1559.600201 -1438.816014
33962    gdb_33963               N#CC12OC1CC1OC21       3.48224    1.448360    1.253830   4.4857   65.66 -0.2873 -0.0147  0.2726   977.8027  0.101244 -436.654689 -436.647871 -436.646927 -436.685949  26.343 -1480.716045 -1488.881192 -1496.585120 -1383.940352
33963    gdb_33964               N#CC12OC1CN1CC21       3.48885    1.443830    1.254350   3.2820   69.42 -0.2503 -0.0122  0.2381   991.8248  0.113869 -416.769876 -416.762995 -416.762051 -416.801125  26.946 -1540.725985 -1549.740152 -1558.037076 -1437.205826
33964    gdb_33965               C#CC12CC1CC21CC1       2.28691    1.711450    1.202860   0.7049   87.48 -0.2271  0.0374  0.2645  1094.3191  0.158405 -348.680244 -348.671989 -348.671045 -348.712685  33.076 -1918.022674 -1929.730737 -1940.399645 -1789.380819
33965    gdb_33966               C#CC12CC1CC21CN1       2.27129    1.777570    1.217250   1.4393   83.95 -0.2278  0.0290  0.2568  1063.8280  0.147276 -364.722909 -364.714827 -364.713883 -364.755246  32.084 -1796.191174 -1807.118616 -1817.194528 -1673.861432
33966    gdb_33967               C#CC12CC1CC21CO1       2.33093    1.741530    1.207990   2.0179   80.32 -0.2351  0.0329  0.2680  1055.3741  0.134380 -384.603539 -384.595536 -384.594592 -384.635875  31.405 -1733.556363 -1743.644826 -1753.127742 -1617.963558
33967    gdb_33968               C#CC12CC1OC21CC1       2.43300    1.694490    1.204110   0.9323   80.06 -0.2324  0.0300  0.2624  1056.9961  0.133879 -384.594829 -384.586801 -384.585857 -384.627098  31.788 -1728.090760 -1738.163534 -1747.646450 -1612.455912
33968    gdb_33969               C#CC12CN1CC21CC1       2.31103    1.744620    1.210290   1.6623   83.65 -0.2285  0.0169  0.2454  1070.8887  0.146712 -364.715046 -364.706940 -364.705996 -364.747396  32.125 -1791.257071 -1802.169452 -1812.245364 -1668.935487
33969    gdb_33970               C#CC12CN1CC21CN1       2.29357    1.812840    1.226120   2.1670   80.21 -0.2283  0.0093  0.2376  1040.3149  0.135560 -380.757006 -380.749081 -380.748137 -380.789240  31.130 -1668.983177 -1679.119958 -1688.602874 -1552.966176
33970    gdb_33971               C#CC12CN1CC21CO1       2.35767    1.774300    1.217640   2.5064   76.69 -0.2376  0.0118  0.2494  1031.4983  0.122664 -400.637201 -400.629356 -400.628412 -400.669425  30.448 -1606.075400 -1615.373828 -1624.263748 -1496.789688
33971    gdb_33972               C#CC12NC1CC21CC1       2.34234    1.709570    1.199930   1.3443   84.30 -0.2212  0.0285  0.2497  1076.6456  0.146884 -364.717185 -364.709044 -364.708099 -364.749584  32.318 -1792.599313 -1803.489731 -1813.565016 -1670.308476
33972    gdb_33973               C#CC12NC1CC21CN1       2.33225    1.764550    1.212750   1.8149   80.75 -0.2281  0.0204  0.2485  1047.4559  0.135739 -380.759027 -380.751059 -380.750115 -380.791320  31.341 -1670.251373 -1680.361170 -1689.844086 -1554.271395
33973    gdb_33974               C#CC12NC1CC21CO1       2.39573    1.728500    1.204640   1.4099   77.07 -0.2306  0.0236  0.2542  1038.5220  0.122852 -400.640101 -400.632211 -400.631266 -400.672384  30.670 -1607.895176 -1617.165367 -1626.054659 -1498.646487
33974    gdb_33975               C#CC12OC1CC21CC1       2.35622    1.728890    1.202420   1.8895   79.99 -0.2423  0.0179  0.2602  1058.9643  0.134042 -384.598884 -384.590845 -384.589901 -384.631248  31.563 -1730.635309 -1740.701181 -1750.184097 -1615.060074
33975    gdb_33976               C#CC12OC1CC21CN1       2.35099    1.779240    1.214600   1.0374   76.47 -0.2479  0.0092  0.2571  1030.3963  0.122879 -400.640176 -400.632309 -400.631365 -400.672436  30.586 -1607.942239 -1617.226862 -1626.116782 -1498.679117
33976    gdb_33977               C#CC12OC1CC21CO1       2.41392    1.742630    1.206540   0.6445   72.87 -0.2507  0.0104  0.2611  1021.6354  0.109995 -420.520684 -420.512897 -420.511953 -420.552930  29.912 -1545.230872 -1553.677143 -1561.974067 -1442.696529
33977    gdb_33978               N#CC12CC1CC21CC1       2.30034    1.716640    1.209330   4.2149   81.58 -0.2602  0.0167  0.2770  1069.3814  0.148347 -364.787943 -364.780070 -364.779126 -364.820246  30.811 -1837.000595 -1848.059186 -1858.135098 -1714.649517
33978    gdb_33979               N#CC12CC1CC21CN1       2.28914    1.775390    1.221910   3.8082   78.08 -0.2496  0.0080  0.2576  1040.7123  0.137145 -380.829304 -380.821600 -380.820656 -380.861501  29.863 -1714.350823 -1724.626283 -1734.109199 -1598.310604
33979    gdb_33980               N#CC12CC1CC21CO1       2.34832    1.746380    1.214440   5.1634   74.50 -0.2707  0.0111  0.2819  1030.4587  0.124345 -400.710009 -400.702404 -400.701460 -400.742160  29.140 -1651.763075 -1661.212106 -1670.102026 -1542.431555
33980    gdb_33981               N#CC12CC1NC21CC1       2.36774    1.716380    1.210020   3.2795   78.24 -0.2364  0.0128  0.2492  1048.0015  0.136664 -380.820794 -380.813028 -380.812084 -380.852998  30.320 -1709.010721 -1719.247276 -1728.730192 -1592.974895
33981    gdb_33982               N#CC12CC1OC21CC1       2.44869    1.699240    1.210450   2.8848   74.51 -0.2545  0.0077  0.2622  1032.0585  0.123725 -400.701009 -400.693363 -400.692419 -400.733121  29.565 -1646.115494 -1655.538797 -1664.428717 -1536.759501
33982    gdb_33983               N#CC12CN1CC21CC1       2.32468    1.750260    1.216970   4.5018   77.81 -0.2537 -0.0046  0.2491  1046.4021  0.136501 -380.820230 -380.812486 -380.811541 -380.852438  29.978 -1708.656806 -1718.907166 -1728.389454 -1592.623490
33983    gdb_33984               N#CC12CN1CC21CN1       2.31263    1.810310    1.230980   4.1216   74.40 -0.2497 -0.0125  0.2372  1017.6370  0.125259 -396.860899 -396.853321 -396.852377 -396.893003  29.040 -1585.572798 -1595.038144 -1603.928064 -1475.851595
33984    gdb_33985               N#CC12CN1CC21CO1       2.37526    1.779460    1.224510   5.4196   70.90 -0.2649 -0.0107  0.2542  1007.0238  0.112459 -416.741031 -416.733556 -416.732612 -416.773081  28.309 -1522.625488 -1531.266915 -1539.563839 -1419.607963
33985    gdb_33986               N#CC12NC1CC21CC1       2.35872    1.711800    1.206260   3.3609   78.58 -0.2496  0.0072  0.2568  1052.2395  0.136753 -380.822541 -380.814786 -380.813842 -380.854771  30.091 -1710.106980 -1720.350436 -1729.833353 -1594.087468
33986    gdb_33987               N#CC12NC1CC21CN1       2.35395    1.758700    1.217060   2.6323   75.07 -0.2542 -0.0014  0.2527  1024.9373  0.125434 -396.863208 -396.855601 -396.854656 -396.895367  29.204 -1587.021717 -1596.468865 -1605.358157 -1477.335026
33987    gdb_33988               N#CC12NC1CC21CO1       2.41504    1.731310    1.211280   3.9628   71.39 -0.2610  0.0012  0.2622  1013.9539  0.112700 -416.744174 -416.736676 -416.735732 -416.776264  28.458 -1524.597749 -1533.224743 -1541.521667 -1421.605324
33988    gdb_33989               N#CC12OC1CC21CC1       2.37223    1.730880    1.208080   4.2184   74.38 -0.2746 -0.0047  0.2699  1035.1527  0.123794 -400.702577 -400.694898 -400.693954 -400.734792  29.439 -1647.099428 -1656.502023 -1665.391943 -1537.808068
33989    gdb_33990               N#CC12OC1CC21CN1       2.37136    1.774590    1.218500   2.9237   70.91 -0.2646 -0.0137  0.2509  1008.2331  0.112488 -416.742634 -416.735106 -416.734162 -416.774764  28.544 -1523.631385 -1532.239554 -1540.536478 -1420.664061
33990    gdb_33991               N#CC12OC1CC21CO1       2.43413    1.744330    1.212120   4.2708   67.29 -0.2817 -0.0132  0.2685   997.8417  0.099716 -436.622942 -436.615517 -436.614572 -436.655021  27.807 -1460.794516 -1468.578765 -1476.282066 -1364.532753
33991    gdb_33992                C#CC12CC1CC=CC2       3.28142    1.321540    1.113380   0.8038   87.29 -0.2346  0.0239  0.2586  1141.2866  0.160032 -348.728030 -348.719959 -348.719015 -348.760298  32.307 -1948.008819 -1959.832344 -1970.501252 -1819.258405
33992    gdb_33993                C#CC12CC1CN=CO2       3.38088    1.398220    1.185140   1.8819   76.12 -0.2429  0.0200  0.2628  1051.2194  0.124453 -400.706355 -400.698671 -400.697727 -400.738566  29.683 -1649.470157 -1658.869615 -1667.759535 -1540.176287
33993    gdb_33994                C#CC12CC1OC=NC2       3.42833    1.375850    1.161340   1.5573   75.73 -0.2430  0.0168  0.2597  1056.2279  0.124719 -400.708120 -400.700439 -400.699495 -400.740268  29.698 -1650.577711 -1659.979051 -1668.868971 -1541.244308
33994    gdb_33995                C#CC12CC=CCC1N2       3.40435    1.329680    1.112960   2.1058   83.51 -0.2378  0.0135  0.2513  1120.3622  0.148700 -364.769509 -364.761602 -364.760658 -364.801670  31.361 -1825.433094 -1836.470349 -1846.546261 -1702.992910
33995    gdb_33996                C#CC12CC=CCC1O2       3.48121    1.339880    1.108660   1.7848   79.93 -0.2473  0.0183  0.2656  1107.2752  0.135678 -384.653996 -384.646152 -384.645208 -384.686166  30.738 -1765.218585 -1775.406821 -1784.889737 -1649.521613
33996    gdb_33997                C#CC12CN1CC=CC2       3.35836    1.360730    1.143630   1.5912   83.81 -0.2303  0.0163  0.2467  1104.2706  0.147913 -364.758622 -364.750662 -364.749718 -364.790852  31.513 -1818.601403 -1829.605401 -1839.681313 -1696.204518
33997    gdb_33998                N#CC12CC1CC=CC2       3.27353    1.332990    1.120080   4.3048   81.55 -0.2559  0.0099  0.2658  1112.5577  0.149979 -364.836700 -364.829019 -364.828075 -364.868793  30.063 -1867.596051 -1878.775124 -1888.851036 -1745.113197
33998    gdb_33999                N#CC12CC1CN=CO2       3.36652    1.412020    1.192650   3.2184   70.54 -0.2689  0.0012  0.2701  1023.7235  0.114136 -416.810890 -416.803558 -416.802613 -416.842960  27.602 -1566.462639 -1575.193800 -1583.490096 -1463.457665
33999    gdb_34000                N#CC12CC1OC=NC2       3.40865    1.389120    1.169180   3.1217   70.30 -0.2687  0.0001  0.2688  1028.3689  0.114502 -416.814439 -416.807127 -416.806183 -416.846431  27.525 -1568.689669 -1577.433379 -1585.730303 -1465.635748
34000    gdb_34001                N#CC12CC=CCC1N2       3.39997    1.340160    1.118530   5.2443   77.83 -0.2633 -0.0010  0.2623  1092.4218  0.138434 -380.876719 -380.869163 -380.868219 -380.908728  29.263 -1744.104162 -1754.472493 -1763.955409 -1627.945971
34001    gdb_34002                N#CC12CC=CCC1O2       3.46868    1.350910    1.115210   4.2419   74.40 -0.2632 -0.0001  0.2631  1079.3534  0.125387 -400.759214 -400.751724 -400.750780 -400.791213  28.664 -1682.639656 -1692.160850 -1701.050770 -1573.212754
34002    gdb_34003                N#CC12CN1CC=CC2       3.35204    1.371850    1.151160   4.9302   78.08 -0.2529  0.0013  0.2541  1076.0204  0.137740 -380.865842 -380.858249 -380.857305 -380.897901  29.373 -1737.278747 -1747.623860 -1757.106776 -1621.151931
34003    gdb_34004                C#CC12CC1CCC=C2       2.93964    1.371390    1.156230   1.0746   88.04 -0.2270  0.0128  0.2397  1133.6796  0.160103 -348.723880 -348.715780 -348.714836 -348.756222  32.389 -1945.404657 -1957.209984 -1967.878892 -1816.700678
34004    gdb_34005                C#CC12CC1COC=N2       3.56415    1.362230    1.169790   2.3980   76.22 -0.2312  0.0092  0.2404  1055.4385  0.124647 -400.707562 -400.699906 -400.698962 -400.739603  29.682 -1650.227561 -1659.644588 -1668.534508 -1540.827014
34005    gdb_34006                C#CC12CC1OCC=C2       3.10741    1.406740    1.182940   0.7549   80.94 -0.2319  0.0022  0.2340  1076.0350  0.135592 -384.638469 -384.630576 -384.629632 -384.670651  31.020 -1755.475253 -1765.632741 -1775.115657 -1639.785811
34006    gdb_34007                C#CC12CN1CCC=C2       2.94012    1.439000    1.202340   1.6131   84.59 -0.2243  0.0053  0.2296  1089.4008  0.148008 -364.755169 -364.747233 -364.746289 -364.787355  31.500 -1816.434615 -1827.453673 -1837.529585 -1694.010119
34007    gdb_34008                C#CC12NC1CCC=C2       3.07925    1.369100    1.145690   1.3145   84.81 -0.2319  0.0025  0.2344  1117.5273  0.148674 -364.765418 -364.757449 -364.756505 -364.797713  31.546 -1822.865954 -1833.864305 -1843.940217 -1700.509857
34008    gdb_34009                C#CC12OC1CCC=C2       3.58895    1.335360    1.113100   1.8975   80.60 -0.2419 -0.0111  0.2308  1105.8506  0.135792 -384.652158 -384.644363 -384.643419 -384.684158  30.801 -1764.065223 -1774.284208 -1783.767124 -1648.261575
34009    gdb_34010                N#CC12CC1CCC=C2       2.94129    1.383410    1.163600   4.5754   82.19 -0.2526 -0.0053  0.2473  1105.2649  0.150025 -364.832528 -364.824826 -364.823881 -364.864682  30.131 -1864.978083 -1876.143978 -1886.219263 -1742.533507
34010    gdb_34011                N#CC12CC1COC=N2       3.56505    1.374490    1.176120   5.0253   70.60 -0.2580 -0.0096  0.2484  1027.1517  0.114478 -416.814588 -416.807315 -416.806371 -416.846434  27.500 -1568.783168 -1577.551351 -1585.848275 -1465.637631
34011    gdb_34012                N#CC12CC1NCC=C2       3.46892    1.334390    1.132590   4.2506   79.21 -0.2264 -0.0049  0.2216  1085.2980  0.138806 -380.872571 -380.865110 -380.864166 -380.904280  29.579 -1741.501255 -1751.929199 -1761.412115 -1625.154811
34012    gdb_34013                N#CC12CC1OCC=C2       3.10686    1.420330    1.190390   3.6354   75.29 -0.2582 -0.0164  0.2417  1047.9304  0.125468 -400.745921 -400.738425 -400.737480 -400.777901  28.788 -1674.298178 -1683.815607 -1692.704900 -1564.859354
34013    gdb_34014                N#CC12CN1CCC=C2       2.94231    1.451130    1.210380   5.0712   78.80 -0.2463 -0.0134  0.2329  1061.9037  0.137869 -380.862377 -380.854825 -380.853881 -380.894368  29.322 -1735.104428 -1745.475269 -1754.958185 -1618.934942
34014    gdb_34015                N#CC12NC1CCC=C2       3.07477    1.381730    1.154210   3.6487   79.03 -0.2587 -0.0169  0.2418  1088.8991  0.138463 -380.871950 -380.864362 -380.863418 -380.904063  29.371 -1741.111572 -1751.459823 -1760.942739 -1625.018642
34015    gdb_34016                N#CC12OC1CCC=C2       3.58100    1.345890    1.119180   4.7781   74.88 -0.2638 -0.0310  0.2329  1077.7778  0.125543 -400.757294 -400.749873 -400.748929 -400.789102  28.677 -1681.434838 -1690.999331 -1699.889251 -1571.888082
34016    gdb_34017                 C#CC12CC1CCCC2       2.96844    1.279160    1.104180   1.0067   88.86 -0.2345  0.0551  0.2896  1196.9906  0.184099 -349.931591 -349.923233 -349.922289 -349.964089  33.790 -2075.402559 -2088.823094 -2100.677994 -1933.425510
34017    gdb_34018                 C#CC12CC1CCCO2       3.03382    1.346610    1.160320   1.9101   81.83 -0.2227  0.0420  0.2647  1130.4721  0.159450 -385.842933 -385.834767 -385.833823 -385.875368  32.485 -1883.435633 -1895.198917 -1905.867825 -1754.533989
34018    gdb_34019                 C#CC12CC1CCOC2       3.10864    1.313450    1.135470   1.1673   82.14 -0.2402  0.0482  0.2883  1136.3842  0.160300 -385.850268 -385.842190 -385.841245 -385.882613  32.062 -1888.038412 -1899.856916 -1910.525197 -1759.080292
34019    gdb_34020                 C#CC12CC1COCC2       3.13385    1.289060    1.125320   1.0955   81.77 -0.2418  0.0463  0.2881  1143.1422  0.160092 -385.847153 -385.839059 -385.838114 -385.879495  32.141 -1886.083721 -1897.892185 -1908.560466 -1757.123719
34020    gdb_34021                 C#CC12CC1COCO2       3.20034    1.362430    1.184530   1.9707   74.44 -0.2351  0.0350  0.2701  1076.6742  0.135796 -421.764070 -421.756246 -421.755302 -421.796282  30.593 -1697.615158 -1707.815317 -1717.298233 -1581.688518
34021    gdb_34022                 C#CC12CC1OCCC2       3.05653    1.325590    1.141180   1.1392   81.89 -0.2388  0.0503  0.2891  1133.8970  0.159692 -385.847922 -385.839761 -385.838816 -385.880319  32.413 -1886.566275 -1898.332697 -1909.000977 -1757.640786
34022    gdb_34023                 C#CC12CC1OCCN2       3.11635    1.360590    1.168100   1.1883   78.61 -0.2159  0.0424  0.2583  1099.7855  0.148007 -401.881991 -401.873908 -401.872964 -401.914361  31.947 -1759.340708 -1770.266895 -1780.342807 -1636.775650
34023    gdb_34024                 C#CC12CC1OCCO2       3.10921    1.396550    1.199420   0.6803   75.03 -0.2289  0.0294  0.2584  1069.1437  0.135065 -421.757454 -421.749475 -421.748531 -421.789888  31.045 -1693.463558 -1703.566453 -1713.049369 -1577.676225
34024    gdb_34025                 C#CC12CC1OCOC2       3.21120    1.358240    1.170460   1.0410   74.63 -0.2467  0.0396  0.2863  1075.7804  0.136174 -421.771959 -421.764156 -421.763212 -421.804087  30.511 -1702.565576 -1712.778913 -1722.261829 -1586.586225
34025    gdb_34026                 C#CC12CCCCC1N2       3.12059    1.298080    1.081610   2.3393   85.21 -0.2346  0.0434  0.2780  1178.7936  0.172642 -365.972937 -365.964734 -365.963789 -366.005373  32.871 -1952.743375 -1965.371993 -1976.633270 -1817.104794
34026    gdb_34027                 C#CC12CCCCC1O2       3.27038    1.302730    1.079380   1.8490   81.69 -0.2537  0.0272  0.2810  1161.6596  0.159742 -385.860602 -385.852461 -385.851516 -385.893028  32.216 -1894.523090 -1906.302061 -1916.970342 -1765.615798
34027    gdb_34028                 C#CC12CCOCC1N2       3.36852    1.309020    1.101170   1.8715   78.16 -0.2414  0.0373  0.2787  1121.9104  0.148902 -401.891099 -401.883205 -401.882261 -401.923319  31.072 -1765.056060 -1776.100846 -1786.176758 -1642.396876
34028    gdb_34029                 C#CC12CCOCC1O2       3.44305    1.312510    1.099520   2.2671   74.73 -0.2566  0.0192  0.2757  1108.7158  0.135648 -421.773938 -421.766067 -421.765123 -421.806191  30.560 -1703.807417 -1713.978083 -1723.460999 -1587.906504
34029    gdb_34030                 C#CC12CN1CCCC2       2.99853    1.321980    1.137980   1.8519   85.53 -0.2232  0.0425  0.2658  1158.4835  0.171913 -365.962325 -365.954064 -365.953120 -365.994810  33.005 -1946.084249 -1958.676472 -1969.938376 -1810.476417
34030    gdb_34031                 C#CC12CN1CCOC2       3.14867    1.354790    1.167390   0.6118   78.79 -0.2290  0.0338  0.2628  1099.8676  0.148156 -401.880088 -401.872122 -401.871178 -401.912402  31.233 -1758.146559 -1769.146164 -1779.222076 -1635.546360
34031    gdb_34032                 C#CC12COCCC1N2       3.24395    1.316840    1.131680   2.1017   78.40 -0.2404  0.0374  0.2778  1116.8002  0.149010 -401.891972 -401.884064 -401.883120 -401.924206  31.085 -1765.603876 -1776.639876 -1786.715788 -1642.953476
34032    gdb_34033                 C#CC12COCCC1O2       3.37931    1.340390    1.106920   1.0987   74.98 -0.2537  0.0188  0.2725  1103.9062  0.135731 -421.775050 -421.767160 -421.766216 -421.807304  30.625 -1704.505207 -1714.663950 -1724.146866 -1588.604922
34033    gdb_34034                 N#CC12CC1CCCC2       2.96144    1.290280    1.110930   4.5110   83.10 -0.2744  0.0366  0.3110  1167.9080  0.174032 -366.040645 -366.032669 -366.031725 -366.072983  31.553 -1995.230754 -2008.001817 -2019.263721 -1859.530678
34034    gdb_34035                 N#CC12CC1CCCN2       3.00014    1.328190    1.140950   4.8438   79.84 -0.2293  0.0334  0.2627  1132.2180  0.162191 -382.074843 -382.066896 -382.065952 -382.107247  31.181 -1868.086135 -1879.986216 -1890.655124 -1738.804849
34035    gdb_34036                 N#CC12CC1CCCO2       3.01678    1.360640    1.169130   5.2445   76.19 -0.2496  0.0222  0.2718  1101.8796  0.149260 -401.949924 -401.942108 -401.941164 -401.982254  30.336 -1801.969277 -1813.063009 -1823.138921 -1679.379119
34036    gdb_34037                 N#CC12CC1CCOC2       3.10463    1.323500    1.142360   3.8350   76.48 -0.2692  0.0285  0.2978  1107.9131  0.150187 -401.958058 -401.950359 -401.949414 -401.990234  29.857 -1807.073435 -1818.240585 -1828.315870 -1684.386641
34037    gdb_34038                 N#CC12CC1COCC2       3.12843    1.300460    1.132260   3.9565   76.11 -0.2680  0.0270  0.2950  1114.2292  0.150002 -401.955174 -401.947466 -401.946522 -401.987333  29.919 -1805.263699 -1816.425202 -1826.501114 -1682.566237
34038    gdb_34039                 N#CC12CC1COCO2       3.18031    1.377970    1.194360   4.8258   68.92 -0.2640  0.0147  0.2787  1048.0541  0.125541 -437.869841 -437.862357 -437.861413 -437.901962  28.484 -1615.383241 -1624.907573 -1633.797493 -1505.776871
34039    gdb_34040                 N#CC12CC1NCCN2       3.02162    1.361840    1.169440   4.4390   76.89 -0.2295  0.0308  0.2604  1095.6637  0.150554 -398.110996 -398.103085 -398.102140 -398.143415  30.825 -1742.168297 -1753.201788 -1763.277072 -1619.273797
34040    gdb_34041                 N#CC12CC1NCCO2       3.01991    1.399870    1.201260   4.9059   73.25 -0.2382  0.0173  0.2555  1064.5876  0.137545 -417.985602 -417.977784 -417.976840 -418.018157  29.962 -1675.753372 -1685.956668 -1695.439584 -1559.681777
34041    gdb_34042                 N#CC12CC1OCCC2       3.04491    1.338920    1.148760   3.8779   76.35 -0.2652  0.0308  0.2960  1105.1103  0.149611 -401.955898 -401.948123 -401.947179 -401.988122  30.183 -1805.718016 -1816.837475 -1826.913387 -1683.061342
34042    gdb_34043                 N#CC12CC1OCCN2       3.07729    1.379250    1.180650   4.1700   73.09 -0.2376  0.0235  0.2611  1070.0839  0.137815 -417.989547 -417.981798 -417.980854 -418.021875  29.801 -1678.228895 -1688.475489 -1697.958405 -1562.014856
34043    gdb_34044                 N#CC12CC1OCCO2       3.07734    1.415630    1.211240   4.0980   69.59 -0.2549  0.0090  0.2639  1040.1799  0.124786 -437.863284 -437.855623 -437.854678 -437.895759  28.934 -1611.268664 -1620.681927 -1629.571220 -1501.884433
34044    gdb_34045                 N#CC12CC1OCOC2       3.20334    1.370240    1.178280   2.5473   69.24 -0.2764  0.0189  0.2953  1047.5745  0.125997 -437.878468 -437.871038 -437.870094 -437.910428  28.333 -1620.796761 -1630.354978 -1639.244898 -1511.089363
34045    gdb_34046                 N#CC12CCCCC1N2       3.12061    1.307720    1.086510   5.5173   79.54 -0.2627  0.0232  0.2859  1150.5904  0.162477 -382.080708 -382.072877 -382.071932 -382.112965  30.714 -1871.766476 -1883.739347 -1894.407628 -1742.392945
34046    gdb_34047                 N#CC12CCCCC1O2       3.26085    1.312790    1.085370   4.5179   76.14 -0.2906  0.0057  0.2963  1133.3999  0.149495 -401.966365 -401.958590 -401.957646 -401.998602  30.116 -1812.286153 -1823.405612 -1833.481524 -1689.637636
34047    gdb_34048                 N#CC12CCOCC1N2       3.36355    1.319650    1.107170   4.3102   72.60 -0.2701  0.0165  0.2866  1093.4301  0.138726 -417.997922 -417.990406 -417.989462 -418.029944  28.923 -1683.484283 -1693.877087 -1703.360003 -1567.078226
34048    gdb_34049                 N#CC12CCOCC1O2       3.43668    1.323080    1.106090   3.4131   69.30 -0.2780 -0.0031  0.2749  1080.3490  0.125375 -437.878664 -437.871160 -437.870215 -437.910716  28.474 -1620.919753 -1630.431534 -1639.320827 -1511.270085
34049    gdb_34050                 N#CC12CN1CCCC2       2.99042    1.333430    1.146080   5.1798   79.80 -0.2450  0.0227  0.2677  1129.7883  0.161732 -382.070041 -382.062139 -382.061194 -382.102380  30.870 -1865.072837 -1877.001156 -1887.669436 -1735.750762
34050    gdb_34051                 N#CC12CN1CCNC2       3.11106    1.351670    1.165210   5.1422   76.72 -0.2421  0.0217  0.2638  1095.3073  0.150698 -398.108215 -398.100516 -398.099572 -398.140319  29.994 -1740.423194 -1751.589717 -1761.665629 -1617.331029
34051    gdb_34052                 N#CC12CN1CCOC2       3.14372    1.364900    1.175340   4.1079   73.15 -0.2504  0.0131  0.2635  1071.9202  0.137924 -417.986335 -417.978724 -417.977780 -418.018493  29.133 -1676.213336 -1686.546527 -1696.029443 -1559.892620
34052    gdb_34053                 N#CC12CNCCC1N2       3.15045    1.328970    1.101520   4.9903   76.29 -0.2435  0.0185  0.2620  1119.6203  0.151295 -398.116939 -398.109251 -398.108307 -398.149040  30.043 -1745.897583 -1757.071008 -1767.146920 -1622.803535
34053    gdb_34054                 N#CC12CNCCC1O2       3.29949    1.332310    1.099890   4.2099   72.95 -0.2418  0.0011  0.2429  1102.6289  0.138226 -418.002056 -417.994394 -417.993450 -418.034187  29.513 -1686.078405 -1696.379593 -1705.862509 -1569.740746
34054    gdb_34055                 N#CC12COCCC1N2       3.24133    1.325830    1.137160   4.7761   72.81 -0.2680  0.0168  0.2848  1089.2211  0.138714 -417.998161 -417.990597 -417.989653 -418.030249  29.012 -1683.634257 -1693.996941 -1703.479857 -1567.269616
34055    gdb_34056                 N#CC12COCCC1O2       3.36824    1.350410    1.113470   3.9092   69.49 -0.2757 -0.0037  0.2720  1076.1682  0.125432 -437.879324 -437.871799 -437.870855 -437.911384  28.544 -1621.333909 -1630.832513 -1639.722433 -1511.689261
34056    gdb_34057              C#CC12CC3=CCC1C23       3.96231    1.402020    1.201980   0.6465   87.86 -0.2157 -0.0378  0.1779  1039.6975  0.135554 -347.419990 -347.412702 -347.411758 -347.451282  29.846 -1755.053567 -1765.591325 -1775.074241 -1639.061666
34057    gdb_34058              C#CC12CC3=CCN1C23       4.00934    1.443290    1.240050   1.1042   84.11 -0.2178 -0.0522  0.1656  1004.3007  0.123419 -363.448181 -363.440972 -363.440028 -363.479412  29.213 -1624.139502 -1633.837653 -1642.727573 -1514.486696
34058    gdb_34059              C#CC12CC3=NCC1N23       4.38690    1.421090    1.214570   1.9633   78.84 -0.2448 -0.0515  0.1934   993.6219  0.112441 -379.530800 -379.523836 -379.522892 -379.561890  27.863 -1527.379496 -1536.342207 -1544.639131 -1424.015586
34059    gdb_34060              C#CC12NC3=NCC1C23       4.20035    1.414580    1.223130   3.4861   79.79 -0.2316 -0.0606  0.1710   995.2964  0.111584 -379.491786 -379.484653 -379.483709 -379.523005  28.648 -1502.897860 -1511.754522 -1520.051446 -1399.614899
34060    gdb_34061              C#CC12OC3=NCC1C23       4.36013    1.405660    1.225800   3.7223   75.80 -0.2240 -0.0626  0.1614   982.4481  0.098461 -399.368730 -399.361567 -399.360623 -399.400020  28.308 -1437.950051 -1445.899335 -1453.603263 -1341.449207
34061    gdb_34062              N#CC12CC3=CCC1C23       3.94821    1.415330    1.210070   3.9464   81.45 -0.2338 -0.0546  0.1792  1010.8093  0.125506 -363.527427 -363.520546 -363.519602 -363.558523  27.558 -1673.867080 -1683.771054 -1692.660974 -1564.129561
34062    gdb_34063              N#CC12CC3=CCN1C23       3.99967    1.457750    1.249030   4.5338   77.67 -0.2371 -0.0699  0.1672   975.6507  0.113312 -379.553882 -379.547072 -379.546128 -379.584916  26.978 -1541.863659 -1550.923006 -1559.219930 -1438.464609
34063    gdb_34064              N#CC12CC3=NCC1N23       4.37055    1.432110    1.220740   2.5242   72.70 -0.2653 -0.0708  0.1945   966.5774  0.102127 -395.634305 -395.627701 -395.626756 -395.665219  25.777 -1443.725644 -1452.025078 -1459.728379 -1346.628666
34064    gdb_34065              N#CC12NC3=NCC1C23       4.18663    1.427870    1.231520   3.8534   73.51 -0.2519 -0.0808  0.1711   966.9868  0.101341 -395.595097 -395.588348 -395.587404 -395.626129  26.475 -1419.122271 -1427.330716 -1435.034644 -1322.099340
34065    gdb_34066              N#CC12OC3=NCC1C23       4.35806    1.418270    1.234230   4.1757   69.55 -0.2460 -0.0853  0.1607   954.1068  0.088185 -415.469742 -415.462966 -415.462022 -415.500835  26.163 -1352.731819 -1360.034769 -1367.145701 -1262.484730
34066    gdb_34067             C#CC12CC3C(C1)C3C2       3.80740    1.371880    1.371780   0.8727   84.04 -0.2539  0.0595  0.3134  1019.0681  0.161770 -348.738239 -348.731215 -348.730271 -348.769221  29.935 -1954.415059 -1966.895585 -1977.564493 -1824.857668
34067    gdb_34068             C#CC12CC3C(C1)C3O2       3.95216    1.427080    1.415680   1.6814   76.63 -0.2372  0.0353  0.2725   968.3018  0.137366 -384.652841 -384.646064 -384.645120 -384.683664  28.513 -1764.493812 -1775.351600 -1784.834516 -1647.951586
34068    gdb_34069             C#CC12CC3C(C1)N3C2       3.92016    1.386530    1.375790   1.2182   80.67 -0.2352  0.0522  0.2873   995.7985  0.150145 -364.778180 -364.771281 -364.770337 -364.809112  28.985 -1830.874224 -1842.544009 -1852.619921 -1707.662832
34069    gdb_34070             C#CC12CC3C(O1)C3O2       4.12836    1.477320    1.468260   1.7902   69.01 -0.2467  0.0242  0.2709   917.9231  0.113046 -420.570696 -420.564192 -420.563248 -420.601354  26.958 -1576.613852 -1585.865218 -1594.162142 -1473.083025
34070    gdb_34071             N#CC12CC3C(C1)C3C2       3.79650    1.383070    1.383020   4.4080   78.44 -0.2855  0.0406  0.3261   991.0788  0.151631 -364.846851 -364.840198 -364.839254 -364.877648  27.782 -1873.965895 -1885.790047 -1895.865959 -1750.669789
34071    gdb_34072             N#CC12CC3C(C1)C3N2       3.87928    1.414150    1.408350   4.5341   74.87 -0.2414  0.0260  0.2673   962.9377  0.140070 -380.881448 -380.874930 -380.873985 -380.912144  27.132 -1747.071652 -1758.091338 -1767.573626 -1630.089542
34072    gdb_34073             N#CC12CC3C(C1)C3O2       3.94598    1.438700    1.426530   4.8574   71.16 -0.2579  0.0140  0.2718   941.3198  0.127048 -400.758229 -400.751799 -400.750855 -400.788878  26.469 -1682.021559 -1692.207913 -1701.097833 -1571.747520
34073    gdb_34074             N#CC12CC3C(C1)N3C2       3.90827    1.397700    1.386750   3.3479   75.21 -0.2579  0.0326  0.2905   968.0784  0.139961 -380.885795 -380.879263 -380.878319 -380.916543  26.847 -1749.799434 -1760.810334 -1770.293250 -1632.849954
34074    gdb_34075             N#CC12CC3C(O1)C3O2       4.12642    1.489240    1.479350   5.1756   63.70 -0.2684  0.0017  0.2701   891.8251  0.102573 -436.672851 -436.666673 -436.665729 -436.703340  25.021 -1492.112863 -1500.679616 -1508.383544 -1394.853361
34075    gdb_34076            C#CC12CC3C(C=C1)C23       3.48248    1.545810    1.331910   0.8467   82.81 -0.2283  0.0099  0.2382   985.3221  0.136625 -347.490016 -347.483018 -347.482074 -347.520995  29.355 -1798.995512 -1809.715248 -1819.198164 -1682.807201
34076    gdb_34077            C#CC12CC3C(C=C1)N23       3.52044    1.589850    1.367460   1.8887   78.99 -0.2215 -0.0053  0.2162   954.8654  0.124917 -363.532434 -363.525535 -363.524591 -363.563368  28.471 -1677.009017 -1686.901697 -1695.791617 -1567.169842
34077    gdb_34078              C#CC12CC3C1N3C=N2       3.70211    1.579350    1.387040   1.9664   74.63 -0.2473 -0.0151  0.2322   929.5847  0.113250 -379.587500 -379.580797 -379.579852 -379.618315  27.346 -1562.959257 -1572.085748 -1580.382044 -1459.422782
34078    gdb_34079            C#CC12CN3C(C=C1)C23       3.59638    1.551860    1.330740   1.1249   79.29 -0.2334 -0.0056  0.2279   965.7020  0.124850 -363.526673 -363.519773 -363.518829 -363.557615  28.526 -1673.393938 -1683.285990 -1692.175910 -1563.559783
34079    gdb_34080            C#CC12OC3C(C=C1)C23       3.68737    1.588130    1.370560   1.6218   75.97 -0.2334 -0.0145  0.2190   936.6572  0.112010 -383.403129 -383.396334 -383.395390 -383.433969  28.107 -1608.139905 -1617.209292 -1625.506216 -1504.979308
34080    gdb_34081            N#CC12CC3C(C=C1)C23       3.47653    1.560920    1.341490   4.3362   77.01 -0.2465 -0.0086  0.2379   957.9340  0.126461 -363.597803 -363.591181 -363.590237 -363.628596  27.187 -1718.028653 -1728.095153 -1736.985073 -1608.100999
34081    gdb_34082            N#CC12CC3C(C=C1)N23       3.51756    1.605370    1.377120   5.0351   73.17 -0.2413 -0.0246  0.2168   928.1541  0.114667 -379.638183 -379.631650 -379.630706 -379.668928  26.363 -1594.763295 -1603.996463 -1612.293387 -1491.182895
34082    gdb_34083              N#CC12CC3C1N3C=N2       3.69982    1.594110    1.396570   4.3172   69.06 -0.2718 -0.0352  0.2365   903.0483  0.102951 -395.692626 -395.686283 -395.685338 -395.723257  25.262 -1480.322596 -1488.785810 -1496.489111 -1383.048034
34083    gdb_34084            N#CC12CN3C(C=C1)C23       3.58824    1.566530    1.339930   3.4099   73.65 -0.2530 -0.0244  0.2286   938.6694  0.114605 -379.633051 -379.626515 -379.625571 -379.663812  26.411 -1591.542919 -1600.774204 -1609.071128 -1487.972559
34084    gdb_34085            N#CC12NC3C(C=C1)C23       3.58703    1.588770    1.365000   3.9331   73.55 -0.2379 -0.0205  0.2175   930.2007  0.114601 -379.623918 -379.617381 -379.616437 -379.654639  26.699 -1585.811879 -1595.042537 -1603.339461 -1482.216419
34085    gdb_34086            N#CC12OC3C(C=C1)C23       3.68568    1.603310    1.380000   4.5814   70.12 -0.2544 -0.0354  0.2190   910.2509  0.101661 -399.507029 -399.500585 -399.499640 -399.537698  26.045 -1524.733918 -1533.134381 -1540.837682 -1427.843391
34086    gdb_34087             C#CC12CC3C(CC1)C23       3.29340    1.494780    1.281700   0.7651   84.70 -0.2470  0.0510  0.2980  1039.8934  0.160759 -348.706205 -348.698798 -348.697854 -348.737635  30.730 -1934.313435 -1946.553626 -1957.222534 -1805.037169
34087    gdb_34088             C#CC12CC3C(CC1)N23       3.33503    1.536430    1.315450   1.9248   81.05 -0.2368  0.0349  0.2717  1008.4621  0.149031 -364.749963 -364.742647 -364.741703 -364.781365  29.879 -1813.167803 -1824.575916 -1834.651828 -1690.251340
34088    gdb_34089             C#CC12CC3C(CO1)C23       3.39435    1.555730    1.330510   1.8977   77.66 -0.2394  0.0350  0.2744   985.7903  0.136405 -384.622977 -384.615823 -384.614879 -384.654240  29.221 -1745.753883 -1756.375101 -1765.858017 -1629.487761
34089    gdb_34090             C#CC12CC3C(OC1)C23       3.43948    1.517570    1.307020   1.2218   77.32 -0.2344  0.0396  0.2740   990.8278  0.136654 -384.622334 -384.615200 -384.614256 -384.653592  29.132 -1745.350395 -1755.984163 -1765.467079 -1629.081135
34090    gdb_34091             C#CC12CCC3C(O1)C23       3.50161    1.532590    1.318390   1.7875   77.36 -0.2317  0.0225  0.2542   990.2117  0.136343 -384.621221 -384.614050 -384.613106 -384.652516  29.286 -1744.651978 -1755.262527 -1764.745443 -1628.405935
34091    gdb_34092             C#CC12CN3C(CO1)C23       3.50854    1.561120    1.330250   0.5670   73.86 -0.2384  0.0251  0.2635   965.5893  0.124668 -400.657594 -400.650580 -400.649636 -400.688764  28.334 -1618.872191 -1628.692079 -1637.581999 -1508.925084
34092    gdb_34093             C#CC12COC3C(N1)C23       3.55391    1.535620    1.325490   0.8097   73.62 -0.2194  0.0270  0.2465   964.9943  0.125239 -400.658160 -400.651198 -400.650254 -400.689295  28.286 -1619.227361 -1629.079880 -1637.969800 -1509.258291
34093    gdb_34094             C#CC12COC3C(O1)C23       3.63696    1.554870    1.342060   2.1133   70.13 -0.2256  0.0096  0.2351   943.6172  0.112121 -420.532255 -420.525365 -420.524421 -420.563363  27.684 -1552.491779 -1561.500926 -1569.797850 -1449.243331
34094    gdb_34095             N#CC12CC3C(CC1)C23       3.28570    1.508950    1.290820   4.2984   78.96 -0.2754  0.0313  0.3067  1012.1663  0.150634 -364.814611 -364.807578 -364.806634 -364.845862  28.556 -1853.735005 -1865.320703 -1875.396615 -1730.723788
34095    gdb_34096             N#CC12CC3C(CC1)N23       3.32888    1.551200    1.324820   5.0633   75.31 -0.2569  0.0141  0.2709   981.3823  0.138823 -380.856503 -380.849548 -380.848604 -380.887726  27.769 -1731.418440 -1742.163904 -1751.646820 -1614.767027
34096    gdb_34097             N#CC12CC3C(CN1)C23       3.35047    1.543400    1.315340   4.6229   75.60 -0.2356  0.0247  0.2604   983.1325  0.138972 -380.850047 -380.843114 -380.842170 -380.881210  27.995 -1727.367242 -1738.126511 -1747.609427 -1610.678179
34097    gdb_34098             N#CC12CC3C(CO1)C23       3.38831    1.569900    1.339910   5.0541   72.06 -0.2636  0.0143  0.2779   959.0629  0.126160 -400.728679 -400.721882 -400.720938 -400.759763  27.142 -1663.478668 -1673.434726 -1682.324646 -1553.477596
34098    gdb_34099             N#CC12CC3C(OC1)C23       3.43277    1.531650    1.316590   3.1829   71.78 -0.2522  0.0187  0.2709   963.4237  0.126447 -400.728986 -400.722218 -400.721274 -400.760061  27.006 -1663.671314 -1673.645569 -1682.535489 -1553.664593
34099    gdb_34100               N#CC12CC3C1N3CC2       3.41886    1.510600    1.308330   3.2844   75.71 -0.2582  0.0244  0.2827   986.0014  0.138808 -380.851866 -380.844982 -380.844038 -380.883017  27.647 -1728.508681 -1739.298698 -1748.781614 -1611.812087
34100    gdb_34101             N#CC12CCC3C(N1)C23       3.39487    1.525640    1.307760   4.9917   75.22 -0.2415  0.0187  0.2602   986.9325  0.139130 -380.850412 -380.843530 -380.842586 -380.881550  27.804 -1727.596283 -1738.387555 -1747.870471 -1610.891532
34101    gdb_34102             N#CC12CCC3C(O1)C23       3.49650    1.546340    1.327280   4.6117   71.70 -0.2531  0.0011  0.2542   963.5142  0.126013 -400.726211 -400.719386 -400.718441 -400.757336  27.247 -1661.929976 -1671.868464 -1680.757756 -1551.954631
34102    gdb_34103             N#CC12CN3C(CC1)C23       3.39510    1.515210    1.291550   3.8264   75.33 -0.2482  0.0208  0.2690   991.4798  0.138918 -380.849865 -380.842970 -380.842026 -380.881017  27.680 -1727.253035 -1738.036150 -1747.519066 -1610.557069
34103    gdb_34104             N#CC12CN3C(CN1)C23       3.46212    1.549680    1.315970   3.7814   71.96 -0.2382  0.0134  0.2517   962.5613  0.127213 -396.884272 -396.877482 -396.876538 -396.915334  27.114 -1600.239566 -1610.199389 -1619.089309 -1489.864498
34104    gdb_34105             N#CC12CN3C(CO1)C23       3.50193    1.574590    1.339210   3.8723   68.39 -0.2596  0.0036  0.2631   939.2317  0.114321 -416.761755 -416.755083 -416.754139 -416.792753  26.318 -1535.629985 -1544.775301 -1553.072225 -1431.952320
34105    gdb_34106             N#CC12CNC3C(N1)C23       3.48138    1.544780    1.324700   4.8167   71.70 -0.2258  0.0145  0.2403   958.3704  0.127643 -396.884713 -396.877936 -396.876991 -396.915766  27.231 -1600.516298 -1610.484278 -1619.373571 -1490.135582
34106    gdb_34107             N#CC12CNC3C(O1)C23       3.55895    1.561720    1.339850   4.6250   68.35 -0.2326 -0.0044  0.2282   938.3160  0.114454 -416.756970 -416.750250 -416.749306 -416.788010  26.678 -1532.627354 -1541.742550 -1550.039474 -1428.976045
34107    gdb_34108             N#CC12COC3C(N1)C23       3.54868    1.549420    1.334720   3.6144   68.10 -0.2387  0.0053  0.2440   938.1531  0.114926 -416.763401 -416.756787 -416.755843 -416.794361  26.240 -1536.662864 -1545.844576 -1554.141500 -1432.961355
34108    gdb_34109             N#CC12COC3C(O1)C23       3.63263    1.568320    1.351190   3.5125   64.67 -0.2462 -0.0135  0.2328   917.3762  0.101706 -436.635189 -436.628633 -436.627689 -436.666130  25.694 -1468.479619 -1476.809174 -1484.513102 -1371.503751
34109    gdb_34110             C#CC12CC3C(C1)OC23       3.48315    1.473460    1.366720   1.6331   78.55 -0.2349  0.0415  0.2765   982.9417  0.136995 -384.614622 -384.607792 -384.606848 -384.645589  28.507 -1740.511046 -1751.335576 -1760.818492 -1624.059180
34110    gdb_34111             C#CC12CC3C(CC13)C2       3.39337    1.454420    1.357040   0.8567   85.95 -0.2485  0.0469  0.2954  1022.9113  0.161142 -348.693024 -348.685994 -348.685050 -348.724087  29.861 -1926.042239 -1938.519001 -1949.187909 -1796.535677
34111    gdb_34112             C#CC12CC3C(CC13)O2       3.48946    1.524930    1.401440   1.7995   78.78 -0.2434  0.0314  0.2748   970.5515  0.136579 -384.611319 -384.604493 -384.603549 -384.642244  28.577 -1738.438383 -1749.265424 -1758.748340 -1621.960163
34112    gdb_34113             C#CC12CC3C(CN13)C2       3.44070    1.502530    1.406040   1.7843   82.24 -0.2334  0.0304  0.2638   986.3490  0.149447 -364.725887 -364.718988 -364.718043 -364.756844  29.033 -1798.059896 -1809.729681 -1819.804965 -1674.864192
34113    gdb_34114               C#CC12CC3CC1C3O2       3.59539    1.465420    1.388400   1.7866   78.31 -0.2456  0.0200  0.2656   980.6899  0.136816 -384.612713 -384.605896 -384.604952 -384.643655  28.488 -1739.313131 -1750.145819 -1759.628735 -1622.845578
34114    gdb_34115               C#CC12CC3NC1C3O2       3.65400    1.470530    1.392210   1.6362   75.47 -0.2322  0.0165  0.2487   959.5090  0.125387 -400.655073 -400.648371 -400.647427 -400.685960  27.788 -1617.290241 -1627.305912 -1636.195832 -1507.165549
34115    gdb_34116               C#CC12CC3OC1C3N2       3.58859    1.479730    1.381570   1.6445   75.01 -0.2358  0.0279  0.2637   960.5811  0.125405 -400.654533 -400.647838 -400.646894 -400.685413  27.792 -1616.951386 -1626.971450 -1635.861370 -1506.822301
34116    gdb_34117               C#CC12CC3OC1C3O2       3.68750    1.483010    1.397000   0.3511   71.34 -0.2432  0.0123  0.2554   941.4222  0.112489 -420.532771 -420.526157 -420.525213 -420.563616  27.142 -1552.815574 -1561.997913 -1570.294837 -1449.402090
34117    gdb_34118             C#CC12CN3C(CC13)C2       3.53355    1.448490    1.364770   1.0879   82.11 -0.2296  0.0380  0.2676  1002.4636  0.149551 -364.727478 -364.720560 -364.719616 -364.758493  29.013 -1799.058263 -1810.716125 -1820.792037 -1675.898954
34118    gdb_34119             N#CC12CC3C(C1)OC23       3.48352    1.483610    1.376750   4.4721   72.88 -0.2626  0.0205  0.2831   955.8721  0.126820 -400.722081 -400.715623 -400.714679 -400.752867  26.349 -1659.338364 -1669.507147 -1678.397067 -1549.150294
34119    gdb_34120             N#CC12CC3C(CC13)C2       3.39089    1.465300    1.367200   4.4412   80.13 -0.2912  0.0268  0.3180   995.4305  0.151010 -364.801361 -364.794704 -364.793760 -364.832245  27.694 -1845.420510 -1857.242152 -1867.318064 -1722.178998
34120    gdb_34121             N#CC12CC3C(CC13)N2       3.43268    1.509140    1.394500   4.3758   76.76 -0.2475  0.0208  0.2683   965.5655  0.139354 -380.837459 -380.830903 -380.829959 -380.868265  27.126 -1719.468159 -1730.463999 -1739.946915 -1602.555075
34121    gdb_34122             N#CC12CC3C(CC13)O2       3.48854    1.537060    1.411500   4.9155   73.08 -0.2676  0.0102  0.2778   943.9805  0.126293 -400.716489 -400.710017 -400.709072 -400.747240  26.519 -1655.829334 -1665.989332 -1674.878624 -1545.619300
34122    gdb_34123             N#CC12CC3C(CN13)C2       3.43827    1.515140    1.417260   5.0072   76.39 -0.2533  0.0095  0.2628   959.2503  0.139254 -380.832311 -380.825780 -380.824835 -380.863085  26.912 -1716.237743 -1727.249270 -1736.731559 -1599.304578
34123    gdb_34124               N#CC12CC3C1CN3C2       3.52305    1.474840    1.375450   3.3149   76.84 -0.2448  0.0188  0.2636   970.8664  0.139345 -380.827503 -380.820968 -380.820024 -380.858322  26.872 -1713.220679 -1724.229697 -1733.712613 -1596.315753
34124    gdb_34125               N#CC12CC3CC1C3N2       3.49469    1.471630    1.382900   4.7440   76.43 -0.2566  0.0130  0.2696   973.1428  0.139460 -380.840250 -380.833714 -380.832770 -380.871054  27.019 -1721.219536 -1732.227927 -1741.710843 -1604.305197
34125    gdb_34126               N#CC12CC3CC1C3O2       3.59383    1.475470    1.398590   4.7442   72.57 -0.2680 -0.0021  0.2659   954.1784  0.126516 -400.717164 -400.710699 -400.709755 -400.747928  26.441 -1656.252902 -1666.417293 -1675.307213 -1546.051027
34126    gdb_34127               N#CC12CC3NC1C3N2       3.55211    1.476210    1.386110   4.2143   73.63 -0.2523  0.0100  0.2624   952.2773  0.128022 -396.883026 -396.876598 -396.875654 -396.913779  26.361 -1599.457690 -1609.644671 -1618.534591 -1488.888722
34127    gdb_34128               N#CC12CC3NC1C3O2       3.65611    1.479220    1.401780   4.0350   69.89 -0.2557 -0.0053  0.2504   933.4226  0.115043 -416.759457 -416.753101 -416.752157 -416.790173  25.762 -1534.187969 -1543.531578 -1551.828502 -1430.333347
34128    gdb_34129               N#CC12CC3OC1C3N2       3.59154    1.489040    1.391400   4.5741   69.40 -0.2596  0.0060  0.2657   934.0580  0.115108 -416.760281 -416.753938 -416.752994 -416.790991  25.722 -1534.705036 -1544.056803 -1552.353727 -1430.846649
34129    gdb_34130               N#CC12CC3OC1C3O2       3.69280    1.491650    1.406570   3.9886   65.74 -0.2700 -0.0105  0.2595   915.4467  0.102113 -436.636216 -436.629944 -436.629000 -436.666895  25.119 -1469.124071 -1477.631838 -1485.335766 -1371.983795
34130    gdb_34131             N#CC12CN3C(CC13)C2       3.52853    1.458830    1.374310   3.2853   76.44 -0.2519  0.0169  0.2688   975.3371  0.139342 -380.834706 -380.828149 -380.827205 -380.865548  26.899 -1717.740627 -1728.735839 -1738.218755 -1600.850133
34131    gdb_34132              C#CC12CC3C1C=CC23       2.83898    1.743750    1.376730   0.4714   83.81 -0.2243 -0.0056  0.2187   970.9981  0.136663 -347.465723 -347.458781 -347.457837 -347.496753  28.965 -1783.751436 -1794.506313 -1803.989229 -1667.595127
34132    gdb_34133              C#CC12CN3C1C=CC23       2.96094    1.714060    1.373210   1.4094   79.46 -0.2261 -0.0181  0.2080   956.0232  0.125012 -363.493372 -363.486533 -363.485589 -363.524378  28.154 -1652.497261 -1662.427591 -1671.317511 -1542.703266
34133    gdb_34134              C#CC12OC3C1C=CC23       2.98912    1.712870    1.384430   1.9051   76.21 -0.2350 -0.0202  0.2148   938.8869  0.111876 -383.373560 -383.366731 -383.365787 -383.404569  27.934 -1589.585091 -1598.633143 -1606.930067 -1486.530543
34134    gdb_34135              N#CC12CC3C1C=CC23       2.83717    1.761450    1.387790   4.1409   77.78 -0.2433 -0.0234  0.2198   944.6970  0.126488 -363.572507 -363.565926 -363.564982 -363.603370  26.838 -1702.155186 -1712.247413 -1721.137333 -1592.271457
34135    gdb_34136              N#CC12CN3C1C=CC23       2.95644    1.729250    1.382770   2.3851   73.65 -0.2448 -0.0364  0.2084   930.3401  0.114670 -379.598960 -379.592448 -379.591504 -379.629824  26.155 -1570.150510 -1579.396855 -1587.693779 -1466.644783
34136    gdb_34137              N#CC12NC3C1C=CC23       2.91594    1.743790    1.391390   4.3097   74.08 -0.2516 -0.0326  0.2190   927.5766  0.114809 -379.601859 -379.595353 -379.594408 -379.632705  26.239 -1571.969658 -1581.219769 -1589.516065 -1468.452636
34137    gdb_34138              N#CC12OC3C1C=CC23       2.99237    1.726220    1.394410   4.5200   70.21 -0.2582 -0.0396  0.2187   913.6775  0.101492 -399.476319 -399.469824 -399.468880 -399.507179  25.933 -1505.463117 -1513.831577 -1521.535505 -1408.692444
34138    gdb_34139               C#CC12CC3C1CCC23       2.65289    1.700410    1.348720   0.6736   86.27 -0.2501  0.0455  0.2956  1020.8954  0.160997 -348.694002 -348.686700 -348.685756 -348.725484  30.112 -1926.655943 -1938.962022 -1949.630930 -1797.412307
34139    gdb_34140               C#CC12CC3C1CCN23       2.71851    1.759600    1.396270   1.5317   82.59 -0.2351  0.0287  0.2638   982.6768  0.149014 -364.723956 -364.716768 -364.715823 -364.755321  29.456 -1796.848176 -1808.336611 -1818.411895 -1673.908495
34140    gdb_34141               C#CC12CC3C1COC23       2.78282    1.716520    1.357750   1.4862   79.25 -0.2340  0.0395  0.2735   978.4915  0.136920 -384.613354 -384.606336 -384.605392 -384.644608  28.618 -1739.715364 -1750.421923 -1759.904839 -1623.443594
34141    gdb_34142               C#CC12CN3C1CCC23       2.77596    1.661130    1.341440   1.2805   82.11 -0.2377  0.0368  0.2745  1007.6140  0.149296 -364.722737 -364.715528 -364.714584 -364.754198  29.360 -1796.083243 -1807.558500 -1817.634412 -1673.203803
34142    gdb_34143               C#CC12NC3C1COC23       2.85303    1.697390    1.359440   0.3849   75.66 -0.2379  0.0220  0.2599   962.0059  0.125335 -400.643819 -400.636901 -400.635957 -400.675037  27.924 -1610.228255 -1620.108384 -1628.998304 -1500.311268
34143    gdb_34144               C#CC12OC3C1CCC23       2.78239    1.665250    1.352560   2.2795   78.54 -0.2312  0.0150  0.2462   990.7743  0.136322 -384.601192 -384.594026 -384.593082 -384.632632  29.051 -1732.083600 -1742.697287 -1752.180203 -1615.928546
34144    gdb_34145               C#CC12OC3C1COC23       2.92191    1.679210    1.360940   1.5989   71.86 -0.2402  0.0076  0.2478   948.6158  0.112143 -420.518375 -420.511492 -420.510548 -420.549589  27.545 -1543.781954 -1552.795493 -1561.092417 -1440.600022
34145    gdb_34146               N#CC12CC3C1CCC23       2.66036    1.708810    1.356690   4.2463   80.45 -0.2942  0.0254  0.3196   995.8513  0.150836 -364.801441 -364.794508 -364.793564 -364.832747  27.979 -1845.470711 -1857.119161 -1867.195073 -1722.494007
34146    gdb_34147               N#CC12CC3C1CCN23       2.72343    1.770680    1.404990   4.3193   76.83 -0.2557  0.0077  0.2634   958.0938  0.138762 -380.829185 -380.822349 -380.821405 -380.860383  27.383 -1714.276149 -1725.096287 -1734.579203 -1597.609049
34147    gdb_34148               N#CC12CC3C1COC23       2.79224    1.724300    1.365770   4.4066   73.52 -0.2588  0.0189  0.2776   953.5792  0.126759 -400.719781 -400.713135 -400.712191 -400.750855  26.471 -1657.895093 -1667.945905 -1676.835825 -1547.887745
34148    gdb_34149               N#CC12CN3C1CCC23       2.78111    1.668450    1.348440   2.5324   76.48 -0.2561  0.0160  0.2721   982.8285  0.138991 -380.828959 -380.822090 -380.821146 -380.860263  27.340 -1714.134332 -1724.933762 -1734.416678 -1597.533748
34149    gdb_34150               N#CC12NC3C1CCC23       2.72723    1.690690    1.358910   4.5115   76.75 -0.2524  0.0072  0.2595   979.4397  0.139215 -380.830565 -380.823718 -380.822774 -380.861840  27.361 -1715.142112 -1725.955347 -1735.438263 -1598.523329
34150    gdb_34151               N#CC12NC3C1CNC23       2.79949    1.708450    1.368480   5.3126   73.53 -0.2372  0.0076  0.2448   954.4138  0.127812 -396.868056 -396.861359 -396.860415 -396.899157  26.762 -1590.063880 -1600.082062 -1608.971982 -1479.713285
34151    gdb_34152               N#CC12NC3C1COC23       2.86405    1.703870    1.367070   4.0435   69.98 -0.2624 -0.0001  0.2624   937.5567  0.115055 -416.748259 -416.741699 -416.740755 -416.779302  25.852 -1527.161123 -1536.376720 -1544.673644 -1423.511697
34152    gdb_34153               N#CC12OC3C1CCC23       2.79325    1.672830    1.360930   4.7965   72.81 -0.2547 -0.0073  0.2474   965.9966  0.125991 -400.704875 -400.698059 -400.697114 -400.736142  27.015 -1648.541444 -1658.485579 -1667.374872 -1538.655206
34153    gdb_34154               N#CC12OC3C1CNC23       2.86622    1.691280    1.370760   5.5368   69.66 -0.2427 -0.0073  0.2354   940.8365  0.114541 -416.741688 -416.735016 -416.734072 -416.772788  26.437 -1523.037762 -1532.183078 -1540.480002 -1419.424103
34154    gdb_34155               N#CC12OC3C1COC23       2.93707    1.684590    1.368760   4.3461   66.22 -0.2654 -0.0155  0.2499   924.2985  0.101797 -436.620931 -436.614403 -436.613459 -436.651967  25.503 -1459.532596 -1467.879720 -1475.583648 -1362.616341
34155    gdb_34156             C#CC12CC3C1C1C2N31       3.89040    1.576130    1.389960   1.3401   78.35 -0.2286  0.0310  0.2596   934.9083  0.124959 -363.488465 -363.481886 -363.480942 -363.519164  27.389 -1649.418074 -1659.511556 -1668.401476 -1539.431434
34156    gdb_34157           C#CC12CC3C4C(C13)N24       3.83776    1.617580    1.412450   2.0380   78.46 -0.2309  0.0290  0.2599   926.2884  0.124868 -363.487322 -363.480756 -363.479812 -363.517985  27.392 -1648.700831 -1658.802471 -1667.692391 -1538.691601
34157    gdb_34158           C#CC12CC3C4C(C14)C23       3.77409    1.573240    1.375110   0.8391   82.10 -0.2361  0.0413  0.2774   957.5213  0.136624 -347.447020 -347.440331 -347.439387 -347.477760  28.311 -1772.015135 -1782.928772 -1792.411688 -1655.676849
34158    gdb_34159           C#CC12CC3C4C(C14)N23       3.89525    1.611920    1.408910   1.9112   78.25 -0.2284  0.0220  0.2504   926.7864  0.124933 -363.484213 -363.477640 -363.476696 -363.514887  27.416 -1646.749906 -1656.847153 -1665.737073 -1536.747578
34159    gdb_34160             C#CC12CC3C4C1N4C23       3.87062    1.582290    1.376740   1.8462   77.77 -0.2333  0.0318  0.2651   938.5939  0.125161 -363.490787 -363.484228 -363.483284 -363.521483  27.274 -1650.875150 -1660.981182 -1669.871102 -1540.886628
34160    gdb_34161           C#CC12CN3C4C(C14)C23       3.93185    1.573980    1.385260   1.1951   78.11 -0.2228  0.0316  0.2544   935.6538  0.124978 -363.479175 -363.472613 -363.471669 -363.509860  27.393 -1643.588516 -1653.692665 -1662.582585 -1533.593090
34161    gdb_34162             C#CC12NC3C4C1N4C23       3.98075    1.597880    1.396820   1.4098   74.11 -0.2297  0.0166  0.2463   913.9213  0.113643 -379.524989 -379.518585 -379.517641 -379.555582  26.515 -1523.733042 -1533.047158 -1541.344082 -1420.057260
34162    gdb_34163           C#CC12OC3C4C(C14)C23       3.96544    1.599510    1.409750   1.9125   74.29 -0.2473  0.0170  0.2643   913.9589  0.112428 -383.366299 -383.359872 -383.358928 -383.396891  26.793 -1585.028748 -1594.329059 -1602.625983 -1481.712529
34163    gdb_34164             C#CC12OC3C4C1N4C23       4.06263    1.608970    1.410210   0.1204   70.18 -0.2526  0.0041  0.2567   895.4941  0.100822 -399.407769 -399.401468 -399.400524 -399.438316  25.782 -1462.447375 -1470.937572 -1478.641500 -1365.480292
34164    gdb_34165             N#CC12CC3C1C1C2N31       3.88692    1.589290    1.399970   3.0803   72.54 -0.2513  0.0094  0.2606   908.0323  0.114785 -379.594952 -379.588750 -379.587806 -379.625466  25.216 -1567.635454 -1577.076327 -1585.373251 -1463.910099
34165    gdb_34166           N#CC12CC3C4C(C13)N24       3.83505    1.631680    1.422860   5.1159   72.54 -0.2540  0.0074  0.2614   899.7636  0.114642 -379.593123 -379.586922 -379.585978 -379.623607  25.270 -1566.487740 -1575.929240 -1584.226164 -1462.743559
34166    gdb_34167           N#CC12CC3C4C(C14)C23       3.76992    1.587010    1.385170   4.4357   76.17 -0.2637  0.0204  0.2841   930.3222  0.126522 -363.554934 -363.548630 -363.547686 -363.585489  26.100 -1691.127970 -1701.394017 -1710.283937 -1581.050969
34167    gdb_34168           N#CC12CC3C4C(C14)N23       3.89106    1.626520    1.418880   4.9317   72.32 -0.2500  0.0003  0.2503   900.3226  0.114705 -379.589763 -379.583557 -379.582613 -379.620254  25.290 -1564.379309 -1573.817672 -1582.114596 -1460.639522
34168    gdb_34169             N#CC12CC3C4C1N4C23       3.86806    1.595250    1.386400   4.3731   71.99 -0.2541  0.0097  0.2638   911.8141  0.114966 -379.597083 -379.590896 -379.589952 -379.627595  25.122 -1568.972675 -1578.422961 -1586.719885 -1465.246065
34169    gdb_34170           N#CC12CN3C4C(C14)C23       3.92524    1.587660    1.395110   3.3137   72.34 -0.2445  0.0097  0.2541   908.6866  0.114794 -379.585828 -379.579640 -379.578695 -379.616333  25.234 -1561.910062 -1571.359720 -1579.656016 -1458.179059
34170    gdb_34171           N#CC12NC3C4C(C14)C23       3.88135    1.601860    1.405780   4.3424   72.46 -0.2467  0.0064  0.2530   906.0016  0.114948 -379.587884 -379.581713 -379.580769 -379.618354  25.420 -1563.200220 -1572.660546 -1580.957470 -1459.447255
34171    gdb_34172             N#CC12NC3C4C1N4C23       3.97946    1.610300    1.406380   3.7412   68.40 -0.2511 -0.0064  0.2447   887.7888  0.103282 -395.628965 -395.622909 -395.621965 -395.659390  24.471 -1440.374746 -1449.018055 -1456.721983 -1342.970916
34172    gdb_34173           N#CC12OC3C4C(C14)C23       3.96644    1.611920    1.419720   4.8355   68.49 -0.2735 -0.0059  0.2676   887.7999  0.102127 -399.470408 -399.464335 -399.463391 -399.500828  24.715 -1501.753911 -1510.387180 -1518.091108 -1404.707134
34173    gdb_34174             N#CC12OC3C4C1N4C23       4.06610    1.620400    1.419680   3.7925   64.51 -0.2735 -0.0198  0.2537   869.8143  0.090423 -415.510030 -415.504071 -415.503127 -415.540408  23.769 -1378.012902 -1385.828526 -1392.939458 -1287.317143
34174    gdb_34175             C#CC12CC3C4C1C2N34       4.50841    1.458350    1.306370   1.3329   78.22 -0.2266  0.0374  0.2639   963.9474  0.125274 -363.519725 -363.513090 -363.512145 -363.550455  27.579 -1669.034005 -1679.092347 -1687.981640 -1559.066818
34175    gdb_34176             C#CC12CC3C4C3C1C24       4.38606    1.445030    1.296140   1.0165   81.86 -0.2272  0.0469  0.2741   987.5324  0.136904 -347.477730 -347.470979 -347.470035 -347.508498  28.562 -1791.285936 -1802.160667 -1811.643583 -1674.965221
34176    gdb_34177             C#CC12CC3C4C3N1C24       4.50138    1.473140    1.317320   2.1216   78.16 -0.2286  0.0321  0.2606   961.4670  0.125117 -363.517928 -363.511298 -363.510354 -363.548627  27.636 -1667.906372 -1677.967851 -1686.857771 -1557.919732
34177    gdb_34178             C#CC12CN3C4C3C1C24       4.53545    1.449760    1.310640   1.1720   78.06 -0.2375  0.0356  0.2731   963.5668  0.125279 -363.517904 -363.511287 -363.510343 -363.548614  27.579 -1667.891312 -1677.960949 -1686.850869 -1557.911574
34178    gdb_34179             C#CC12OC3C4C3C1C24       4.57502    1.499490    1.350480   1.7131   74.17 -0.2342  0.0319  0.2661   933.8381  0.112685 -383.391779 -383.385339 -383.384395 -383.422337  26.939 -1601.017677 -1610.309831 -1618.606755 -1497.680123
34179    gdb_34180             N#CC12CC3C4C1C2N34       4.49416    1.471290    1.315390   3.5312   72.49 -0.2508  0.0169  0.2678   936.0652  0.115104 -379.626420 -379.620167 -379.619223 -379.656970  25.376 -1587.381907 -1596.790777 -1605.087701 -1483.679142
34180    gdb_34181             N#CC12CC3C4C3C1C24       4.37199    1.458150    1.305290   4.6123   76.00 -0.2490  0.0272  0.2762   959.3015  0.126797 -363.585733 -363.579374 -363.578430 -363.616318  26.317 -1710.454620 -1720.686154 -1729.576074 -1600.396444
34181    gdb_34182             N#CC12CC3C4C3N1C24       4.49002    1.485930    1.326380   5.3230   72.35 -0.2525  0.0109  0.2634   933.9119  0.114891 -379.623828 -379.617573 -379.616629 -379.654346  25.482 -1585.755404 -1595.163019 -1603.459943 -1482.032558
34182    gdb_34183             N#CC12CN3C4C3C1C24       4.52115    1.462630    1.319800   3.5257   72.35 -0.2565  0.0154  0.2719   935.5889  0.115107 -379.624745 -379.618510 -379.617565 -379.655277  25.374 -1586.330829 -1595.750994 -1604.047291 -1482.616769
34183    gdb_34184             N#CC12NC3C4C3C1C24       4.47856    1.490010    1.336370   4.6819   72.40 -0.2431  0.0209  0.2639   929.2272  0.115304 -379.621111 -379.614914 -379.613969 -379.651565  25.622 -1584.050462 -1593.494472 -1601.790769 -1480.287456
34184    gdb_34185             N#CC12OC3C4C3C1C24       4.56521    1.512620    1.360130   4.9966   68.46 -0.2608  0.0098  0.2706   906.5661  0.102425 -399.496482 -399.490411 -399.489467 -399.526869  24.797 -1518.115581 -1526.750105 -1534.454033 -1421.048096
34185    gdb_34186              C#CC12CC3C=CC1C23       4.20206    1.364280    1.220150   0.7244   85.23 -0.2189  0.0034  0.2223  1034.8852  0.136852 -347.494150 -347.487115 -347.486171 -347.525216  29.269 -1801.589634 -1812.286153 -1821.769069 -1685.455916
34186    gdb_34187              C#CC12CC3C=CC1N23       4.39110    1.388680    1.234570   1.8451   81.10 -0.2162 -0.0110  0.2052  1008.3320  0.125214 -363.536531 -363.529612 -363.528667 -363.567536  28.334 -1679.579922 -1689.460051 -1698.349343 -1569.785300
34187    gdb_34188              C#CC12CC3N=CN1C23       4.43733    1.403480    1.269730   1.6769   76.55 -0.2484 -0.0221  0.2263   975.9848  0.113468 -379.590280 -379.583544 -379.582600 -379.621179  27.256 -1564.703732 -1573.809515 -1582.106439 -1461.219967
34188    gdb_34189              C#CC12OC3C=CC1C23       4.33330    1.411600    1.275540   1.7008   78.87 -0.2224 -0.0165  0.2059   980.1446  0.112258 -383.406992 -383.400144 -383.399199 -383.437949  28.030 -1610.563972 -1619.600101 -1627.896398 -1507.476793
34189    gdb_34190              N#CC12CC3C=CC1C23       4.18952    1.375430    1.228240   4.3815   78.87 -0.2436 -0.0142  0.2294  1006.1312  0.126847 -363.601703 -363.595079 -363.594134 -363.632575  26.959 -1720.475938 -1730.541183 -1739.430475 -1610.597857
34190    gdb_34191              N#CC12CC3C=CC1N23       4.37943    1.398970    1.241240   4.8686   74.85 -0.2403 -0.0300  0.2103   980.8646  0.115049 -379.641854 -379.635319 -379.634375 -379.672673  26.137 -1597.066881 -1606.298793 -1614.595717 -1493.532916
34191    gdb_34192              N#CC12CC3N=CN1C23       4.42742    1.414980    1.278600   3.1379   70.34 -0.2741 -0.0412  0.2328   948.0208  0.103227 -395.694187 -395.687826 -395.686882 -395.724904  25.116 -1481.302138 -1489.754057 -1497.457985 -1384.081541
34192    gdb_34193              N#CC12NC3C=CC1C23       4.28945    1.397840    1.256100   4.2915   75.48 -0.2371 -0.0234  0.2137   977.4568  0.114978 -379.627221 -379.620672 -379.619728 -379.658038  26.495 -1587.884542 -1597.107669 -1605.404593 -1484.349322
34193    gdb_34194              N#CC12OC3C=CC1C23       4.32944    1.421900    1.283420   4.6804   72.33 -0.2505 -0.0368  0.2136   952.7515  0.102071 -399.510712 -399.504249 -399.503305 -399.541486  25.838 -1527.045034 -1535.433574 -1543.137502 -1430.220395
34194    gdb_34195             C#CC12CC3CC(C1)C23       3.84521    1.386290    1.222260   0.8275   85.85 -0.2440  0.0420  0.2861  1063.5718  0.160289 -348.684476 -348.677108 -348.676164 -348.715874  30.569 -1920.678292 -1932.942956 -1943.611864 -1791.381945
34195    gdb_34196             C#CC12CC3CC(C1)N23       3.93559    1.424550    1.256150   1.8874   81.85 -0.2280  0.0226  0.2506  1029.7610  0.148671 -364.724885 -364.717624 -364.716680 -364.756231  29.705 -1797.431132 -1808.873759 -1818.949671 -1674.479529
34196    gdb_34197             C#CC12CC3CC(O1)C23       4.04357    1.429250    1.263930   1.9292   78.72 -0.2431  0.0204  0.2634  1011.2657  0.136068 -384.605363 -384.598279 -384.597335 -384.636555  29.016 -1734.700940 -1745.366083 -1754.848999 -1618.390264
34197    gdb_34198             C#CC12CC3CN(C1)C23       3.95914    1.404900    1.236210   1.4207   82.11 -0.2119  0.0333  0.2453  1036.4613  0.148748 -364.715263 -364.708056 -364.707112 -364.746568  29.573 -1791.393240 -1802.869753 -1812.945665 -1668.415909
34198    gdb_34199             C#CC12CC3OC(C1)C23       4.01925    1.397300    1.238250   1.1504   78.31 -0.2456  0.0351  0.2807  1016.8254  0.136203 -384.606930 -384.599843 -384.598899 -384.638135  29.029 -1735.684246 -1746.347507 -1755.830423 -1619.381728
34199    gdb_34200             C#CC12CN3CC(N1)C23       4.08588    1.423330    1.253560   1.0037   78.72 -0.2065  0.0239  0.2304  1010.5533  0.137209 -380.754989 -380.747932 -380.746988 -380.786179  28.851 -1667.717492 -1678.398950 -1687.881866 -1551.045371
34200    gdb_34201             C#CC12CN3CC(O1)C23       4.16769    1.445590    1.276540   0.6438   75.09 -0.2212  0.0105  0.2317   985.5330  0.124409 -400.633943 -400.627003 -400.626059 -400.665056  28.081 -1604.030976 -1613.897300 -1622.787220 -1494.048101
34201    gdb_34202             N#CC12CC3CC(C1)C23       3.83460    1.397430    1.229830   4.3879   79.92 -0.2829  0.0214  0.3043  1035.3322  0.150244 -364.792922 -364.785946 -364.785002 -364.824123  28.342 -1840.124962 -1851.746429 -1861.822341 -1717.082370
34202    gdb_34203             N#CC12CC3CC(C1)N23       3.92547    1.436200    1.263440   5.0257   75.90 -0.2482  0.0015  0.2497  1002.4372  0.138504 -380.831266 -380.824378 -380.823434 -380.862418  27.567 -1715.581996 -1726.369503 -1735.852419 -1598.886029
34203    gdb_34204             N#CC12CC3CC(N1)C23       3.95609    1.416620    1.248150   4.9582   76.42 -0.2422  0.0126  0.2547  1009.1208  0.138661 -380.832697 -380.825852 -380.824908 -380.863792  27.697 -1716.479961 -1727.294451 -1736.777367 -1599.748227
34204    gdb_34205             N#CC12CC3CC(O1)C23       4.03504    1.439840    1.271620   4.8668   72.86 -0.2664 -0.0016  0.2648   984.1114  0.125807 -400.710569 -400.703840 -400.702896 -400.741587  26.941 -1652.114480 -1662.113209 -1671.003129 -1542.071992
34205    gdb_34206             N#CC12CC3CN(C1)C23       3.94773    1.415780    1.243530   4.0264   76.28 -0.2302  0.0119  0.2421  1008.6645  0.138632 -380.822450 -380.815625 -380.814681 -380.853561  27.395 -1710.049876 -1720.876917 -1730.359833 -1593.328182
34206    gdb_34207             N#CC12CC3OC(C1)C23       4.00741    1.408630    1.246240   2.7615   72.56 -0.2622  0.0138  0.2760   988.7557  0.126085 -400.714249 -400.707545 -400.706601 -400.745263  26.836 -1654.423713 -1664.438130 -1673.328050 -1544.378715
34207    gdb_34208             N#CC12CN3CC(N1)C23       4.07606    1.433810    1.260630   4.2579   72.93 -0.2254  0.0021  0.2275   983.3236  0.126981 -396.861053 -396.854357 -396.853413 -396.892062  26.756 -1585.669435 -1595.688244 -1604.578164 -1475.261109
34208    gdb_34209             N#CC12CN3CC(O1)C23       4.15884    1.455690    1.283820   3.7799   69.34 -0.2406 -0.0121  0.2285   958.8817  0.114072 -416.737746 -416.731151 -416.730207 -416.768687  26.055 -1520.564121 -1529.757755 -1538.054679 -1416.850689
34209    gdb_34210               C#CC12CC3CC1C2C3       3.69523    1.354700    1.338700   1.1208   85.83 -0.2306  0.0569  0.2875  1041.7314  0.161913 -348.741567 -348.734526 -348.733582 -348.772628  29.832 -1956.503409 -1968.973267 -1979.642175 -1826.995591
34210    gdb_34211               C#CC12CC3CC1C2O3       3.87094    1.369790    1.350330   1.2667   78.34 -0.2272  0.0483  0.2756  1000.1243  0.137673 -384.658366 -384.651540 -384.650596 -384.689325  28.446 -1767.960799 -1778.787840 -1788.270756 -1651.503914
34211    gdb_34212               C#CC12CC3CC1N2C3       3.79810    1.385630    1.361540   2.0918   82.07 -0.2354  0.0419  0.2772  1012.7030  0.150063 -364.779159 -364.772256 -364.771312 -364.810129  28.939 -1831.488555 -1843.155830 -1853.231742 -1708.301009
34212    gdb_34213               C#CC12CC3OC1C2O3       4.07298    1.382970    1.366580   0.8182   70.62 -0.2395  0.0384  0.2779   958.2248  0.113561 -420.578241 -420.571671 -420.570727 -420.609079  26.885 -1581.348408 -1590.558357 -1598.855281 -1477.930532
34213    gdb_34214               C#CC12OC3CC1C2C3       3.79949    1.407710    1.397120   1.9217   78.47 -0.2271  0.0347  0.2618   987.6143  0.137588 -384.656680 -384.649893 -384.648948 -384.687577  28.378 -1766.902819 -1777.754332 -1787.236621 -1650.407028
34214    gdb_34215               C#CC12OC3CC1C2O3       4.00156    1.423180    1.407600   1.8800   70.88 -0.2350  0.0241  0.2591   946.8398  0.113456 -420.577056 -420.570518 -420.569574 -420.607834  26.834 -1580.604810 -1589.834840 -1598.131764 -1477.149283
34215    gdb_34216               N#CC12CC3CC1C2C3       3.68583    1.366180    1.348540   4.7160   79.91 -0.2714  0.0377  0.3091  1013.0321  0.151863 -364.850243 -364.843602 -364.842658 -364.881118  27.563 -1876.094405 -1887.926087 -1898.001999 -1752.847245
34216    gdb_34217               N#CC12CC3CC1C2O3       3.86006    1.381310    1.360300   4.1378   72.61 -0.2567  0.0283  0.2849   971.7393  0.127562 -400.765992 -400.759562 -400.758618 -400.796763  26.198 -1686.892912 -1697.079265 -1705.969185 -1576.695429
34217    gdb_34218               N#CC12CC3CC1N2C3       3.79016    1.396780    1.371310   5.3487   76.22 -0.2642  0.0211  0.2853   984.7581  0.139877 -380.885915 -380.879386 -380.878441 -380.916708  26.782 -1749.874735 -1760.887518 -1770.369806 -1632.953493
34218    gdb_34219               N#CC12CC3OC1C2O3       4.06105    1.394730    1.376540   2.9152   65.12 -0.2717  0.0172  0.2889   930.1424  0.103391 -436.684622 -436.678442 -436.677498 -436.715274  24.661 -1499.499271 -1508.064769 -1515.768697 -1402.342053
34219    gdb_34220               N#CC12CN3CC1C2C3       3.86095    1.380500    1.356950   3.8324   76.26 -0.2592  0.0317  0.2909   985.7509  0.140550 -380.880001 -380.873539 -380.872595 -380.910766  26.552 -1746.163647 -1757.218473 -1766.701389 -1629.224835
34220    gdb_34221               N#CC12NC3CC1C2C3       3.74758    1.396770    1.381490   4.8799   76.36 -0.2418  0.0242  0.2660   982.8947  0.140305 -380.885211 -380.878698 -380.877754 -380.915997  26.918 -1749.432969 -1760.455792 -1769.938708 -1632.507334
34221    gdb_34222               N#CC12OC3CC1C2C3       3.79358    1.418940    1.407400   5.2088   72.67 -0.2562  0.0131  0.2693   959.9959  0.127366 -400.762197 -400.755786 -400.754842 -400.792917  26.223 -1684.511515 -1694.709791 -1703.599711 -1574.282029
34222    gdb_34223               N#CC12OC3CC1C2O3       3.99585    1.434550    1.418160   4.4566   65.28 -0.2655  0.0016  0.2670   919.4399  0.103183 -436.681085 -436.674919 -436.673975 -436.711685  24.698 -1497.279772 -1505.854055 -1513.557983 -1400.089923
34223    gdb_34224               C#CC12CC3CC1CC23       3.24607    1.568940    1.357430   0.7634   86.15 -0.2422  0.0432  0.2854  1006.7583  0.161327 -348.694189 -348.687162 -348.686218 -348.725235  29.798 -1926.773287 -1939.251931 -1949.920839 -1797.256057
34224    gdb_34225               C#CC12CC3CC1CN23       3.38040    1.594580    1.391790   1.6573   82.26 -0.2321  0.0251  0.2572   975.5468  0.149532 -364.726778 -364.719869 -364.718925 -364.757736  29.023 -1798.619007 -1810.282516 -1820.358428 -1675.423930
34225    gdb_34226               C#CC12CC3CC1OC23       3.36343    1.573510    1.357710   1.6278   78.51 -0.2426  0.0352  0.2778   974.4921  0.137039 -384.614472 -384.607636 -384.606692 -384.645452  28.455 -1740.416919 -1751.237684 -1760.720601 -1623.973212
34226    gdb_34227               C#CC12CC3CN1CC23       3.33422    1.609260    1.395590   1.8410   82.59 -0.2273  0.0333  0.2606   973.4225  0.149531 -364.719188 -364.712300 -364.711355 -364.750126  28.988 -1793.856213 -1805.532901 -1815.608185 -1670.648586
34227    gdb_34228               C#CC12CC3OC1CC23       3.37179    1.584580    1.370900   1.1730   78.96 -0.2398  0.0343  0.2741   965.4179  0.136902 -384.614656 -384.607806 -384.606862 -384.645619  28.553 -1740.532381 -1751.344361 -1760.827277 -1624.078006
34228    gdb_34229               C#CC12CN3CC1CC23       3.36694    1.572800    1.364140   1.1612   82.39 -0.2263  0.0348  0.2610   984.2503  0.149690 -364.720817 -364.713913 -364.712969 -364.751811  28.947 -1794.878425 -1806.545073 -1816.620985 -1671.705939
34229    gdb_34230               C#CC12NC3CC1NC23       3.36425    1.595340    1.377120   1.5914   79.01 -0.2232  0.0294  0.2525   964.4287  0.138410 -380.770384 -380.763606 -380.762662 -380.801292  28.366 -1677.377993 -1688.234526 -1697.717442 -1560.528914
34230    gdb_34231               C#CC12NC3CC1OC23       3.41474    1.594460    1.374120   1.0557   75.00 -0.2351  0.0211  0.2563   950.3925  0.125473 -400.649509 -400.642789 -400.641845 -400.680422  27.783 -1613.798781 -1623.803157 -1632.693077 -1503.690404
34231    gdb_34232               C#CC12OC3CC1CC23       3.32202    1.606580    1.390790   1.8299   78.51 -0.2402  0.0186  0.2588   963.3933  0.136943 -384.614122 -384.607289 -384.606345 -384.645090  28.458 -1740.197291 -1751.019939 -1760.502855 -1623.746053
34232    gdb_34233               C#CC12OC3CC1NC23       3.39663    1.609250    1.393170   1.8572   75.17 -0.2396  0.0175  0.2570   945.5738  0.125482 -400.654306 -400.647607 -400.646662 -400.685189  27.720 -1616.808941 -1626.826495 -1635.715788 -1506.681739
34233    gdb_34234               C#CC12OC3CC1OC23       3.45045    1.606570    1.389430   0.4020   71.26 -0.2511  0.0091  0.2602   931.8700  0.112570 -420.532900 -420.526269 -420.525325 -420.563783  27.094 -1552.896522 -1562.068194 -1570.365118 -1449.506884
34234    gdb_34235               N#CC12CC3CC1CC23       3.23944    1.583600    1.367350   4.3655   80.20 -0.2834  0.0228  0.3063   979.7407  0.151244 -364.802252 -364.795606 -364.794662 -364.833121  27.594 -1845.979621 -1857.808165 -1867.884077 -1722.728696
34235    gdb_34236               N#CC12CC3CC1CN23       3.37382    1.609860    1.401530   4.6225   76.36 -0.2533  0.0039  0.2572   949.1927  0.139298 -380.832605 -380.826054 -380.825110 -380.863393  26.920 -1716.422230 -1727.421208 -1736.904124 -1599.497851
34236    gdb_34237               N#CC12CC3CC1NC23       3.31029    1.587890    1.370000   5.3302   76.72 -0.2528  0.0219  0.2747   961.7079  0.139831 -380.842511 -380.835994 -380.835050 -380.873302  26.859 -1722.638334 -1733.658647 -1743.141563 -1605.715837
34237    gdb_34238               N#CC12CC3CC1OC23       3.35916    1.587860    1.367590   4.4752   72.73 -0.2668  0.0135  0.2803   947.5176  0.126873 -400.721089 -400.714627 -400.713682 -400.751889  26.296 -1658.715875 -1668.882148 -1677.771441 -1548.536590
34238    gdb_34239               N#CC12CC3CN1CC23       3.32836    1.624900    1.406610   4.9686   76.64 -0.2486  0.0126  0.2613   946.7189  0.139330 -380.825261 -380.818736 -380.817792 -380.856028  26.866 -1711.813804 -1722.829097 -1732.312013 -1594.876247
34239    gdb_34240               N#CC12CC3OC1CC23       3.36556    1.598510    1.380410   3.3522   73.21 -0.2652  0.0132  0.2784   938.9081  0.126745 -400.721423 -400.714950 -400.714006 -400.752209  26.374 -1658.925463 -1669.084834 -1677.974754 -1548.737393
34240    gdb_34241               N#CC12CN3CC1CC23       3.35914    1.586900    1.373810   3.1373   76.58 -0.2477  0.0135  0.2612   957.4882  0.139508 -380.827736 -380.821199 -380.820255 -380.858561  26.805 -1713.366889 -1724.374652 -1733.857568 -1596.465727
34241    gdb_34242               N#CC12NC3CC1CC23       3.28533    1.606920    1.384970   4.3353   76.59 -0.2448  0.0083  0.2531   955.6963  0.139607 -380.835649 -380.829098 -380.828154 -380.866470  26.999 -1718.332368 -1729.331345 -1738.814261 -1601.428696
34242    gdb_34243               N#CC12NC3CC1NC23       3.35942    1.610730    1.387690   5.0999   73.20 -0.2429  0.0076  0.2506   937.6330  0.128146 -396.875868 -396.869445 -396.868501 -396.906607  26.287 -1594.965981 -1605.156099 -1614.046019 -1484.388227
34243    gdb_34244               N#CC12NC3CC1OC23       3.41030    1.608120    1.383850   3.9742   69.29 -0.2573 -0.0015  0.2558   924.1222  0.115153 -416.753921 -416.747553 -416.746609 -416.784666  25.725 -1530.714079 -1540.050158 -1548.347082 -1426.877655
34244    gdb_34245               N#CC12OC3CC1CC23       3.31809    1.620490    1.400540   4.7757   72.68 -0.2665 -0.0040  0.2625   937.3453  0.126661 -400.718490 -400.712011 -400.711067 -400.749290  26.388 -1657.084979 -1667.240585 -1676.130505 -1546.905694
34245    gdb_34246               N#CC12OC3CC1NC23       3.39366    1.623640    1.403160   5.4600   69.40 -0.2588 -0.0053  0.2535   919.4103  0.115173 -416.758115 -416.751766 -416.750822 -416.788827  25.672 -1533.345852 -1542.693853 -1550.990777 -1429.488720
34246    gdb_34247               N#CC12OC3CC1OC23       3.44736    1.619030    1.398350   4.1330   65.60 -0.2739 -0.0147  0.2592   906.3247  0.102185 -436.635628 -436.629339 -436.628395 -436.666343  25.085 -1468.755096 -1477.252195 -1484.956123 -1371.637410
34247    gdb_34248               C#CC12CC3CCC1C23       4.01509    1.292980    1.168470   1.0547   86.67 -0.2298  0.0440  0.2737  1103.7343  0.160863 -348.710185 -348.702736 -348.701792 -348.741727  30.675 -1936.810921 -1949.024756 -1959.693664 -1807.604935
34248    gdb_34249               C#CC12CC3CCC1N23       4.18426    1.313740    1.183320   1.9256   82.83 -0.2299  0.0251  0.2550  1076.7124  0.149209 -364.754154 -364.746810 -364.745866 -364.785648  29.783 -1815.797693 -1827.188236 -1837.264148 -1692.938961
34249    gdb_34250               C#CC12CC3CCN1C23       4.10996    1.327460    1.202080   1.8664   83.05 -0.2371  0.0336  0.2708  1068.2774  0.149022 -364.746063 -364.738799 -364.737854 -364.777452  29.713 -1810.720518 -1822.161262 -1832.236546 -1687.795897
34250    gdb_34251               C#CC12CC3COC1C23       4.19085    1.317490    1.192750   1.7447   79.76 -0.2244  0.0366  0.2610  1053.6988  0.136753 -384.626814 -384.619640 -384.618695 -384.658169  29.094 -1748.161635 -1758.770303 -1768.252591 -1631.953244
34251    gdb_34252               C#CC12CC3OCC1C23       4.25661    1.298300    1.179650   0.9050   79.18 -0.2391  0.0342  0.2733  1056.6205  0.136801 -384.628929 -384.621752 -384.620808 -384.660286  29.097 -1749.488817 -1760.095602 -1769.578518 -1633.281680
34252    gdb_34253               C#CC12CN3CCC1C23       4.17729    1.311920    1.185370   1.2239   83.05 -0.2238  0.0374  0.2612  1073.7648  0.149273 -364.740628 -364.733379 -364.732434 -364.772003  29.678 -1807.310006 -1818.760163 -1828.835447 -1684.376601
34253    gdb_34254               C#CC12NC3COC1C23       4.27417    1.342810    1.217670   2.6299   76.47 -0.2130  0.0229  0.2360  1024.0562  0.125144 -400.655461 -400.648425 -400.647481 -400.686713  28.418 -1617.533714 -1627.339797 -1636.229718 -1507.638063
34254    gdb_34255               C#CC12OC3CCC1C23       4.18337    1.336710    1.220810   1.9914   79.48 -0.2225  0.0205  0.2430  1046.5461  0.136493 -384.625425 -384.618222 -384.617278 -384.656817  29.185 -1747.290025 -1757.880495 -1767.363411 -1631.104851
34255    gdb_34256               C#CC12OC3COC1C23       4.34230    1.362500    1.241030   2.2361   72.86 -0.2186  0.0107  0.2293   999.5353  0.112232 -420.537095 -420.530170 -420.529225 -420.568291  27.629 -1555.528923 -1564.516106 -1572.812403 -1452.335695
34256    gdb_34257               N#CC12CC3CCC1C23       4.00451    1.302420    1.175130   4.6792   80.53 -0.2686  0.0236  0.2922  1074.5600  0.150856 -364.818307 -364.811265 -364.810321 -364.849654  28.385 -1856.054278 -1867.634329 -1877.710241 -1733.103302
34257    gdb_34258               N#CC12CC3CCC1N23       4.17246    1.322800    1.189140   5.1020   76.74 -0.2581  0.0035  0.2616  1048.6225  0.139057 -380.859975 -380.853016 -380.852071 -380.891280  27.600 -1733.597151 -1744.340106 -1753.822394 -1616.997194
34258    gdb_34259               N#CC12CC3CCN1C23       4.09897    1.337190    1.208650   5.3068   76.96 -0.2646  0.0123  0.2769  1039.9067  0.138880 -380.852516 -380.845625 -380.844681 -380.883730  27.547 -1728.916562 -1739.702187 -1749.185103 -1612.259501
34259    gdb_34260               N#CC12CC3COC1C23       4.18031    1.327110    1.199460   4.7383   73.72 -0.2514  0.0159  0.2673  1024.9260  0.126688 -400.733883 -400.727107 -400.726163 -400.765048  26.840 -1666.744225 -1676.713461 -1685.603381 -1556.793981
34260    gdb_34261               N#CC12CC3OCC1C23       4.24569    1.307720    1.186520   3.0428   73.24 -0.2630  0.0134  0.2764  1027.6367  0.126724 -400.735862 -400.729084 -400.728139 -400.767026  26.849 -1667.986065 -1677.954046 -1686.843338 -1558.035194
34261    gdb_34262               N#CC12CN3CCC1C23       4.16644    1.321180    1.191810   4.1187   77.03 -0.2443  0.0161  0.2604  1045.0161  0.139188 -380.847466 -380.840610 -380.839666 -380.878654  27.444 -1725.747641 -1736.555229 -1746.038145 -1609.074266
34262    gdb_34263               N#CC12NC3CCC1C23       4.12028    1.324460    1.203870   4.4623   77.19 -0.2336  0.0098  0.2434  1043.3767  0.139214 -380.848594 -380.841675 -380.840730 -380.879844  27.780 -1726.455472 -1737.223526 -1746.705814 -1609.821001
34263    gdb_34264               N#CC12NC3CNC1C23       4.19762    1.343070    1.213970   5.2940   74.13 -0.2286  0.0082  0.2368  1017.8124  0.127557 -396.880645 -396.873820 -396.872876 -396.911802  27.308 -1597.963591 -1607.901451 -1616.791371 -1487.648136
34264    gdb_34265               N#CC12NC3COC1C23       4.26276    1.352480    1.224270   4.8356   70.48 -0.2372  0.0006  0.2378   996.0482  0.114919 -416.760400 -416.753739 -416.752795 -416.791475  26.265 -1534.779710 -1543.931929 -1552.228853 -1431.150364
34265    gdb_34266               N#CC12OC3CCC1C23       4.17825    1.345680    1.227150   5.0958   73.44 -0.2502 -0.0023  0.2479  1018.6884  0.126272 -400.730032 -400.723205 -400.722261 -400.761247  27.040 -1664.327688 -1674.264921 -1683.154841 -1554.408819
34266    gdb_34267               N#CC12OC3CNC1C23       4.26425    1.363540    1.238120   5.8585   70.39 -0.2325 -0.0044  0.2280   993.0932  0.114631 -416.761749 -416.755027 -416.754083 -416.792853  26.552 -1535.626220 -1544.740160 -1553.037084 -1432.015071
34267    gdb_34268               N#CC12OC3COC1C23       4.33839    1.371640    1.247470   4.9766   66.89 -0.2441 -0.0126  0.2315   972.0323  0.101976 -436.640469 -436.633915 -436.632971 -436.671488  25.501 -1471.792867 -1480.123676 -1487.827604 -1374.865944
34268    gdb_34269              C#CC12CC=C3CC1C23       3.72441    1.500710    1.216720   0.5883   86.80 -0.2154 -0.0378  0.1776  1020.0665  0.135392 -347.418432 -347.411176 -347.410232 -347.449651  29.872 -1754.075908 -1764.633747 -1774.116663 -1638.038198
34269    gdb_34270              C#CC12CC=C3CN1C23       3.76700    1.534970    1.243590   0.9205   83.98 -0.2174 -0.0435  0.1739   990.9023  0.123438 -363.450296 -363.443077 -363.442133 -363.481503  29.259 -1625.466683 -1635.158560 -1644.048480 -1515.798818
34270    gdb_34271              C#CC12CN=C3CC1N23       3.94132    1.544840    1.241010   2.0752   77.92 -0.2446 -0.0519  0.1927   971.1437  0.112290 -379.529654 -379.522706 -379.521762 -379.560701  27.909 -1526.660371 -1535.633122 -1543.930046 -1423.269478
34271    gdb_34272              C#CC12CN=C3NC1C23       3.85170    1.512380    1.225520   3.3128   78.61 -0.2331 -0.0622  0.1708   979.0841  0.111366 -379.491797 -379.484677 -379.483733 -379.522969  28.751 -1502.904763 -1511.769582 -1520.066506 -1399.592309
34272    gdb_34273              C#CC12CN=C3OC1C23       3.85597    1.519060    1.225170   3.2298   74.55 -0.2286 -0.0678  0.1608   963.0909  0.098297 -399.370237 -399.363052 -399.362107 -399.401523  28.484 -1438.895707 -1446.831186 -1454.534487 -1342.392353
34273    gdb_34274              N#CC12CC=C3CC1C23       3.70721    1.516290    1.225070   3.7184   80.62 -0.2331 -0.0546  0.1785   991.9972  0.125262 -363.525739 -363.518864 -363.517920 -363.556778  27.670 -1672.807845 -1682.715584 -1691.605504 -1563.034558
34274    gdb_34275              N#CC12CC=C3CN1C23       3.75622    1.551630    1.253890   4.2417   77.66 -0.2363 -0.0617  0.1746   962.5214  0.113275 -379.555585 -379.548755 -379.547811 -379.586597  27.078 -1542.932307 -1551.979104 -1560.276028 -1439.519451
34275    gdb_34276              N#CC12CN=C3CC1N23       3.92462    1.558810    1.248040   3.3130   72.01 -0.2645 -0.0713  0.1933   944.6133  0.101942 -395.633247 -395.626647 -395.625703 -395.664120  25.873 -1443.061740 -1451.363684 -1459.067612 -1345.939034
34276    gdb_34277              N#CC12CN=C3NC1C23       3.83117    1.528070    1.233990   3.1124   72.60 -0.2520 -0.0814  0.1706   951.4438  0.101102 -395.596618 -395.589869 -395.588925 -395.627610  26.614 -1420.076712 -1428.285158 -1435.989086 -1323.028680
34277    gdb_34278              N#CC12CN=C3OC1C23       3.83136    1.535120    1.233250   2.0960   68.61 -0.2496 -0.0882  0.1614   935.8042  0.088067 -415.474231 -415.467418 -415.466474 -415.505335  26.333 -1355.548707 -1362.828439 -1369.939371 -1265.308520
34278    gdb_34279              C#CC12CC(CO1)C=C2       3.50226    1.488190    1.343180   1.7835   78.82 -0.2419 -0.0007  0.2412   991.6031  0.136735 -384.648935 -384.641797 -384.640853 -384.680090  29.501 -1762.042762 -1772.674019 -1782.156935 -1645.708868
34279    gdb_34280              C#CC12CCC(C1)C=C2       3.37068    1.431750    1.293620   0.9013   85.66 -0.2395  0.0155  0.2550  1046.2593  0.161225 -348.733932 -348.726540 -348.725596 -348.765282  30.938 -1951.712377 -1963.961980 -1974.630888 -1822.385910
34280    gdb_34281              C#CC12CCC(O1)C=C2       3.45770    1.493410    1.338820   1.8243   78.13 -0.2511  0.0055  0.2566   995.0757  0.136801 -384.652528 -384.645344 -384.644400 -384.683765  29.560 -1764.297402 -1774.899794 -1784.382710 -1648.014964
34281    gdb_34282              C#CC12COC(C1)C=C2       3.50574    1.455530    1.315570   1.0829   78.34 -0.2441  0.0013  0.2454   998.7959  0.137001 -384.650667 -384.643517 -384.642573 -384.681865  29.472 -1763.129608 -1773.753335 -1783.236251 -1646.822697
34282    gdb_34283              C#CC12COC(O1)C=C2       3.62262    1.514130    1.360720   1.6949   70.77 -0.2533 -0.0083  0.2450   948.7234  0.112608 -420.572533 -420.565609 -420.564665 -420.603604  28.028 -1577.766586 -1586.754398 -1595.051322 -1474.494920
34283    gdb_34284              C#CC12OCC(O1)C=C2       3.61464    1.548950    1.390400   1.7192   71.11 -0.2514 -0.0101  0.2413   941.2887  0.112393 -420.570266 -420.563350 -420.562406 -420.601301  28.061 -1576.344024 -1585.336855 -1593.633779 -1473.049767
34284    gdb_34285              N#CC12CC(CN1)C=C2       3.43105    1.479350    1.331910   4.4729   76.41 -0.2423 -0.0079  0.2344   987.5561  0.139382 -380.874407 -380.867493 -380.866549 -380.905470  28.240 -1742.653361 -1753.424553 -1762.907469 -1625.901547
34285    gdb_34286              N#CC12CC(CO1)C=C2       3.49607    1.501350    1.353470   5.0959   73.15 -0.2639 -0.0197  0.2442   964.3995  0.126468 -400.754582 -400.747800 -400.746856 -400.785556  27.434 -1679.733034 -1689.698504 -1698.588424 -1569.662935
34286    gdb_34287              N#CC12CCC(C1)C=C2       3.36119    1.444430    1.303510   4.4583   79.96 -0.2592 -0.0019  0.2573  1018.2263  0.151079 -364.842500 -364.835479 -364.834535 -364.873664  28.785 -1871.235603 -1882.828832 -1892.904744 -1748.169793
34287    gdb_34288              N#CC12CCC(N1)C=C2       3.41294    1.476670    1.329640   4.7688   76.26 -0.2560 -0.0049  0.2511   990.3078  0.139470 -380.877007 -380.870108 -380.869163 -380.908083  28.131 -1744.284885 -1755.065489 -1764.547778 -1627.541228
34288    gdb_34289              N#CC12CCC(O1)C=C2       3.45142    1.506670    1.348490   4.9865   72.56 -0.2708 -0.0132  0.2576   968.0879  0.126508 -400.757988 -400.751157 -400.750213 -400.789045  27.505 -1681.870330 -1691.805052 -1700.694972 -1571.852314
34289    gdb_34290              N#CC12COC(C1)C=C2       3.49560    1.468050    1.325590   3.2970   72.86 -0.2630 -0.0167  0.2463   971.2979  0.126772 -400.757498 -400.750709 -400.749765 -400.788514  27.362 -1681.562850 -1691.523928 -1700.413848 -1571.519107
34290    gdb_34291              N#CC12COC(O1)C=C2       3.61621    1.527120    1.370340   3.6590   65.42 -0.2732 -0.0279  0.2453   922.3025  0.102216 -436.675764 -436.669178 -436.668234 -436.706662  26.027 -1493.940797 -1502.251526 -1509.955454 -1396.937945
34291    gdb_34292              N#CC12OCC(O1)C=C2       3.61132    1.562480    1.400080   5.3186   65.59 -0.2724 -0.0304  0.2421   915.2461  0.101982 -436.672749 -436.666169 -436.665224 -436.703606  26.094 -1492.048857 -1500.363351 -1508.066652 -1395.020278
34292    gdb_34293               C#CC12CC(CO1)CO2       3.41929    1.498980    1.338600   2.6347   73.58 -0.2513  0.0367  0.2880   992.6942  0.136753 -421.792739 -421.785505 -421.784560 -421.824166  29.175 -1715.605213 -1726.175603 -1735.657891 -1599.185979
34293    gdb_34294               C#CC12CCC(C1)OC2       3.28533    1.411860    1.264570   1.2458   80.51 -0.2438  0.0478  0.2916  1054.7229  0.161089 -385.871850 -385.864281 -385.863337 -385.903552  30.850 -1901.581311 -1913.719217 -1924.388125 -1772.219703
34294    gdb_34295               C#CC12CCC(CC1)C2       3.14572    1.390290    1.242700   0.8738   87.55 -0.2510  0.0562  0.3072  1103.6436  0.185271 -349.951878 -349.944062 -349.943118 -349.983771  32.328 -2088.132834 -2101.893479 -2113.748379 -1945.776142
34295    gdb_34296               C#CC12CCC(CC1)O2       3.21133    1.453550    1.284610   1.6922   80.21 -0.2541  0.0339  0.2880  1051.6182  0.161058 -385.875097 -385.867491 -385.866546 -385.906917  30.897 -1903.618833 -1915.733521 -1926.401802 -1774.331271
34296    gdb_34297               C#CC12CCC(CO1)C2       3.27610    1.439950    1.290410   1.9225   80.77 -0.2394  0.0407  0.2801  1048.1974  0.160788 -385.869845 -385.862286 -385.861342 -385.901515  30.890 -1900.323155 -1912.467337 -1923.136245 -1770.941467
34297    gdb_34298               C#CC12CCC(CO1)O2       3.36675    1.502880    1.333190   1.8161   73.14 -0.2563  0.0271  0.2834   997.0721  0.136834 -421.796573 -421.789273 -421.788329 -421.828104  29.269 -1718.011083 -1728.540056 -1738.022972 -1601.657109
34298    gdb_34299               C#CC12CCC(OC1)O2       3.37586    1.473280    1.306710   1.6941   73.07 -0.2565  0.0218  0.2783  1003.5598  0.137060 -421.799177 -421.791866 -421.790922 -421.830744  29.236 -1719.645116 -1730.167187 -1739.650103 -1603.313733
34299    gdb_34300               C#CC12COC(C1)OC2       3.43206    1.435940    1.285640   1.9366   73.01 -0.2553  0.0373  0.2925  1006.7508  0.137355 -421.797135 -421.789885 -421.788941 -421.828631  29.085 -1718.363743 -1728.924092 -1738.407008 -1601.987806
34300    gdb_34301               C#CC12COC(CO1)C2       3.41891    1.461160    1.311740   1.3442   73.73 -0.2466  0.0289  0.2755  1000.6860  0.136708 -421.787210 -421.779916 -421.778972 -421.818680  29.363 -1712.135716 -1722.668455 -1732.151371 -1595.743464
34301    gdb_34302               N#CC12CC(CO1)CO2       3.41544    1.510940    1.348320   5.9078   68.17 -0.2740  0.0162  0.2902   966.1192  0.126418 -437.896736 -437.889843 -437.888899 -437.927981  27.198 -1632.260096 -1642.155285 -1651.045205 -1522.104028
34302    gdb_34303               N#CC12CCC(C1)OC2       3.27461    1.423670    1.273840   3.4407   75.06 -0.2610  0.0280  0.2890  1026.9104  0.150904 -401.979330 -401.972126 -401.971182 -402.010851  28.728 -1820.421807 -1831.899574 -1841.975486 -1697.323994
34303    gdb_34304               N#CC12CCC(CC1)C2       3.13624    1.402190    1.251940   4.4066   81.92 -0.3004  0.0378  0.3382  1075.2973  0.175165 -366.061042 -366.053599 -366.052654 -366.092752  30.170 -2008.030055 -2021.135580 -2032.396857 -1871.935903
34304    gdb_34305               N#CC12CCC(CC1)N2       3.17539    1.436920    1.275960   4.5728   78.39 -0.2552  0.0233  0.2786  1046.6564  0.163755 -382.099852 -382.092541 -382.091597 -382.131472  29.476 -1883.779508 -1896.078684 -1906.747592 -1754.006254
34305    gdb_34306               N#CC12CCC(CC1)O2       3.20430    1.466200    1.293670   4.9106   74.71 -0.2785  0.0132  0.2916  1024.3153  0.150808 -401.981290 -401.974039 -401.973095 -402.012927  28.831 -1821.651724 -1833.099999 -1843.175911 -1698.626702
34306    gdb_34307               N#CC12CCC(CN1)C2       3.21318    1.429130    1.276220   4.9012   78.51 -0.2349  0.0330  0.2679  1045.6087  0.163530 -382.096772 -382.089440 -382.088495 -382.128342  29.641 -1881.846780 -1894.132779 -1904.801059 -1752.042151
34307    gdb_34308               N#CC12CCC(CO1)C2       3.26950    1.451970    1.299810   5.1166   75.23 -0.2631  0.0207  0.2838  1020.7322  0.150549 -401.976352 -401.969148 -401.968204 -402.007841  28.831 -1818.553085 -1830.030852 -1840.106764 -1695.435192
34308    gdb_34309               N#CC12CCC(CO1)O2       3.36306    1.515270    1.342230   5.3690   67.77 -0.2788  0.0057  0.2845   970.7010  0.126440 -437.900141 -437.893172 -437.892227 -437.931498  27.318 -1634.396764 -1644.244262 -1653.133555 -1524.310977
34309    gdb_34310               N#CC12CCC(OC1)O2       3.36822    1.485790    1.315830   3.7162   67.75 -0.2755 -0.0003  0.2751   976.7577  0.126715 -437.903184 -437.896213 -437.895269 -437.934578  27.224 -1636.306274 -1646.152517 -1655.042437 -1526.243705
34310    gdb_34311               N#CC12CCN(CC1)C2       3.27335    1.413770    1.270390   3.6183   78.66 -0.2437  0.0313  0.2750  1044.8767  0.163905 -382.091765 -382.084577 -382.083633 -382.123223  29.102 -1878.704843 -1891.081203 -1901.750111 -1748.829932
34311    gdb_34312               N#CC12CNC(CN1)C2       3.28637    1.443320    1.288950   4.2397   75.17 -0.2393  0.0277  0.2670  1018.5931  0.152171 -398.133552 -398.126329 -398.125385 -398.165043  29.023 -1756.322390 -1767.787607 -1777.863519 -1632.845561
34312    gdb_34313               N#CC12CNC(CO1)C2       3.34482    1.464760    1.311480   4.7398   71.88 -0.2473  0.0147  0.2620   994.5275  0.139221 -418.011988 -418.004907 -418.003963 -418.043369  28.209 -1692.310824 -1702.976595 -1712.459511 -1575.502534
34313    gdb_34314               N#CC12COC(C1)OC2       3.42078    1.447720    1.295070   1.9070   67.78 -0.2733  0.0161  0.2894   979.4127  0.127098 -437.902762 -437.895868 -437.894924 -437.934079  26.998 -1636.041465 -1645.936027 -1654.825947 -1525.930578
34314    gdb_34315               N#CC12COC(CN1)C2       3.35546    1.450920    1.298740   3.5173   71.70 -0.2416  0.0204  0.2620   997.5478  0.139336 -418.014032 -418.006958 -418.006014 -418.045403  28.143 -1693.593453 -1704.263616 -1713.746532 -1576.778887
34315    gdb_34316               N#CC12COC(CO1)C2       3.41247    1.472750    1.321180   3.8667   68.35 -0.2675  0.0074  0.2749   973.7611  0.126383 -437.891786 -437.884839 -437.883894 -437.923077  27.343 -1629.153926 -1639.015230 -1647.904522 -1519.026724
34316    gdb_34317                C#CC12CCC1=CCC2       2.24762    1.778980    1.300480   0.8791   88.01 -0.2307  0.0145  0.2452  1059.4975  0.159572 -348.706379 -348.698329 -348.697385 -348.738664  32.161 -1934.422622 -1946.259324 -1956.928232 -1805.682875
34317    gdb_34318                C#CC12CCC1=CCO2       2.38688    1.816740    1.324620   1.6912   81.01 -0.2370 -0.0010  0.2361  1009.2768  0.135359 -384.621716 -384.613907 -384.612962 -384.653839  30.615 -1744.962594 -1755.172793 -1764.655082 -1629.236130
34318    gdb_34319                C#CC12CCC=C1CO2       2.35389    1.797030    1.315400   1.7089   80.55 -0.2445 -0.0027  0.2418  1015.8523  0.135621 -384.618895 -384.611128 -384.610184 -384.650953  30.511 -1743.192392 -1753.428946 -1762.911862 -1627.425139
34319    gdb_34320                C#CC12CNC1=NCC2       2.33669    1.832550    1.330360   2.4064   79.72 -0.2294  0.0159  0.2453  1003.5501  0.137283 -380.812152 -380.804481 -380.803537 -380.844053  30.283 -1703.587789 -1713.883956 -1723.366872 -1587.361827
34320    gdb_34321                C#CC12COC1=NCC2       2.34839    1.853910    1.337790   3.3171   75.06 -0.2485  0.0047  0.2532   983.8967  0.124709 -400.685555 -400.678026 -400.677082 -400.717411  29.304 -1636.417970 -1645.914691 -1654.804611 -1526.901334
34321    gdb_34322                N#CC12CCC1=CCC2       2.25454    1.797340    1.307530   4.3277   82.49 -0.2484 -0.0034  0.2450  1034.4685  0.149534 -364.815448 -364.807805 -364.806861 -364.847496  29.923 -1854.260230 -1865.463148 -1875.539060 -1731.749137
34322    gdb_34323                N#CC12CCC1=CCN2       2.32163    1.831100    1.316800   3.5706   79.50 -0.2346 -0.0096  0.2250  1007.3521  0.137974 -380.853539 -380.845970 -380.845026 -380.885513  29.410 -1729.558504 -1739.918677 -1749.401593 -1613.378350
34323    gdb_34324                N#CC12CCC1=CCO2       2.38601    1.839360    1.334730   4.6989   75.53 -0.2573 -0.0200  0.2373   983.8855  0.125111 -400.728665 -400.721210 -400.720266 -400.760618  28.533 -1663.469883 -1673.013040 -1681.902960 -1554.014116
34324    gdb_34325                N#CC12CCC=C1CN2       2.32762    1.805490    1.321620   3.3600   79.14 -0.2469 -0.0134  0.2335  1008.3734  0.138118 -380.850325 -380.842811 -380.841867 -380.882255  29.214 -1727.541690 -1737.936376 -1747.419292 -1611.333925
34325    gdb_34326                N#CC12CCC=C1CO2       2.36094    1.814610    1.325180   4.5739   75.04 -0.2638 -0.0224  0.2414   990.6186  0.125288 -400.725273 -400.717844 -400.716899 -400.757203  28.454 -1661.341373 -1670.900845 -1679.790137 -1551.871173
34326    gdb_34327                N#CC12CNC1=NCC2       2.34420    1.852580    1.338380   4.4900   74.46 -0.2491 -0.0028  0.2464   978.4945  0.127105 -396.919100 -396.911806 -396.910862 -396.950806  28.131 -1622.094450 -1631.738008 -1640.627928 -1512.123498
34327    gdb_34328                N#CC12COC1=NCC2       2.35558    1.873910    1.343410   3.8772   69.94 -0.2729 -0.0156  0.2573   959.7327  0.114440 -416.790965 -416.783803 -416.782859 -416.822631  27.199 -1553.959523 -1562.797359 -1571.094283 -1450.701034
34328    gdb_34329               C#CC12CCC1C1CC21       2.80018    1.581960    1.279340   0.7327   85.27 -0.2305  0.0407  0.2712  1051.0160  0.159401 -348.668227 -348.660534 -348.659590 -348.699940  31.718 -1910.481898 -1922.542621 -1933.211529 -1781.383217
34329    gdb_34330               C#CC12CCC1C1CN21       2.82879    1.625750    1.312110   2.0001   81.92 -0.2267  0.0294  0.2561  1019.0601  0.147607 -364.703516 -364.695981 -364.695037 -364.735077  30.866 -1784.021892 -1795.292581 -1805.368493 -1661.205203
34330    gdb_34331               C#CC12CCC1C1NC21       2.87832    1.586600    1.293850   1.4837   82.12 -0.2296  0.0387  0.2683  1025.5618  0.147921 -364.709122 -364.701542 -364.700598 -364.740799  30.935 -1787.539708 -1798.782159 -1808.858071 -1664.795810
34331    gdb_34332               C#CC12CCC1C1OC21       2.92231    1.590610    1.302120   1.2228   78.17 -0.2442  0.0307  0.2750  1005.2298  0.135124 -384.593624 -384.586115 -384.585171 -384.625316  30.183 -1727.334612 -1737.733063 -1747.215979 -1611.337690
34332    gdb_34333               C#CC12COC1C1CC21       2.96297    1.591130    1.288190   1.4414   77.83 -0.2439  0.0286  0.2726  1008.2776  0.135682 -384.590209 -384.582822 -384.581878 -384.621749  29.863 -1725.191668 -1735.666676 -1745.149592 -1609.099366
34333    gdb_34334               C#CC12COC1C1CN21       2.98821    1.634650    1.319750   0.2748   74.65 -0.2389  0.0158  0.2547   977.3449  0.123752 -400.623897 -400.616648 -400.615704 -400.655319  29.058 -1597.727020 -1607.399444 -1616.289364 -1487.938046
34334    gdb_34335               C#CC12COC1C1NC21       2.99370    1.602040    1.300820   2.6905   74.73 -0.2381  0.0263  0.2644   985.7401  0.124095 -400.626209 -400.618959 -400.618015 -400.657661  29.090 -1599.177821 -1608.849617 -1617.739537 -1489.407672
34335    gdb_34336               C#CC12COC1C1OC21       3.04431    1.605160    1.308620   2.3230   70.81 -0.2502  0.0179  0.2681   965.8242  0.111330 -420.509738 -420.502572 -420.501628 -420.541183  28.308 -1538.362159 -1547.198113 -1555.495037 -1435.325181
34336    gdb_34337               C#CC12OCC1C1CC21       2.98237    1.608340    1.318100   1.9620   78.16 -0.2450  0.0135  0.2585   999.7530  0.135543 -384.589736 -384.582348 -384.581404 -384.621261  29.910 -1724.894857 -1735.369237 -1744.852153 -1608.793141
34337    gdb_34338               C#CC12OCC1C1NC21       3.04259    1.616740    1.322630   3.0632   74.96 -0.2382  0.0121  0.2503   978.5362  0.123984 -400.625569 -400.618316 -400.617371 -400.657016  29.121 -1598.776215 -1608.446129 -1617.335422 -1489.002928
34338    gdb_34339               C#CC12OCC1C1OC21       3.08925    1.622130    1.331240   2.8306   71.09 -0.2494  0.0034  0.2528   958.2790  0.111224 -420.509427 -420.502254 -420.501310 -420.540870  28.345 -1538.167004 -1546.998565 -1555.295489 -1435.128771
34339    gdb_34340               C#CC12OCC1N1CC21       3.09828    1.608230    1.321570   0.3999   74.65 -0.2383  0.0028  0.2411   978.2085  0.123812 -400.624668 -400.617426 -400.616482 -400.656089  29.029 -1598.210830 -1607.887646 -1616.777566 -1488.421228
34340    gdb_34341               N#CC12CCC1C1CC21       2.79768    1.597160    1.288690   4.2580   79.43 -0.2579  0.0200  0.2779  1023.6993  0.149373 -364.776626 -364.769331 -364.768387 -364.808145  29.457 -1829.899075 -1841.320366 -1851.396279 -1707.056031
34341    gdb_34342               N#CC12CCC1C1CN21       2.82453    1.641930    1.321540   5.1955   76.02 -0.2485  0.0078  0.2563   992.4155  0.137444 -380.810266 -380.803104 -380.802159 -380.841645  28.706 -1702.404307 -1713.019876 -1722.502165 -1585.850785
34342    gdb_34343               N#CC12CCC1C1NC21       2.87519    1.602010    1.303410   4.0655   76.32 -0.2488  0.0179  0.2667   998.2613  0.137843 -380.817294 -380.810105 -380.809161 -380.848780  28.701 -1706.814440 -1717.413067 -1726.895983 -1590.328062
34343    gdb_34344               N#CC12CCC1C1OC21       2.92034    1.604830    1.311390   3.1074   72.46 -0.2792  0.0095  0.2886   978.3288  0.125034 -400.700767 -400.693650 -400.692706 -400.732260  27.956 -1645.963637 -1655.718892 -1664.608812 -1536.219216
34344    gdb_34345               N#CC12CCC1N1CC21       2.90993    1.596490    1.292380   4.1473   75.95 -0.2454  0.0098  0.2551  1001.6257  0.137681 -380.811824 -380.804680 -380.803735 -380.843210  28.593 -1703.381966 -1714.008831 -1723.491119 -1586.832837
34345    gdb_34346               N#CC12CCN1C1CC21       2.91721    1.636210    1.322240   4.7124   75.85 -0.2419  0.0037  0.2456   989.5699  0.137465 -380.809175 -380.802030 -380.801085 -380.840557  28.612 -1701.719694 -1712.345932 -1721.828220 -1585.168055
34346    gdb_34347               N#CC12CNC1C1CC21       2.88531    1.608830    1.293520   3.2355   76.07 -0.2408  0.0149  0.2557   999.4426  0.137989 -380.815323 -380.808142 -380.807198 -380.846766  28.775 -1705.577620 -1716.181267 -1725.664183 -1589.064259
34347    gdb_34348               N#CC12CNC1C1CN21       2.91209    1.652500    1.326010   4.3755   72.65 -0.2497  0.0028  0.2525   968.6885  0.126028 -396.848195 -396.841142 -396.840197 -396.879509  28.034 -1577.600924 -1587.395712 -1596.285005 -1467.383988
34348    gdb_34349               N#CC12CNC1C1NC21       2.92060    1.616110    1.306470   2.9767   72.98 -0.2355  0.0118  0.2473   977.0111  0.126375 -396.850531 -396.843467 -396.842523 -396.881912  28.046 -1579.066785 -1588.854671 -1597.744591 -1468.891892
34349    gdb_34350               N#CC12CNC1C1OC21       2.97105    1.618460    1.314030   2.1792   69.10 -0.2431  0.0034  0.2465   957.1957  0.113608 -416.734052 -416.727064 -416.726120 -416.765434  27.281 -1518.246103 -1527.193126 -1535.490050 -1414.809402
34350    gdb_34351               N#CC12COC1C1CC21       2.95961    1.606230    1.297360   3.2781   72.23 -0.2709  0.0063  0.2772   981.2858  0.125523 -400.696618 -400.689609 -400.688665 -400.727970  27.691 -1643.360102 -1653.183128 -1662.073048 -1533.527202
34351    gdb_34352               N#CC12COC1C1CN21       2.98304    1.650870    1.329200   3.6907   68.98 -0.2601 -0.0072  0.2530   950.9256  0.113507 -416.728522 -416.721635 -416.720691 -416.759760  26.957 -1514.775978 -1523.786380 -1532.083304 -1411.248916
34352    gdb_34353               N#CC12COC1C1NC21       2.99110    1.617380    1.310440   3.6722   69.18 -0.2561  0.0040  0.2601   958.6863  0.113865 -416.732477 -416.725597 -416.724653 -416.763748  26.950 -1517.257776 -1526.272570 -1534.569494 -1413.751422
34353    gdb_34354               N#CC12COC1C1OC21       3.04220    1.619700    1.318100   2.1733   65.34 -0.2726 -0.0050  0.2676   939.1052  0.101100 -436.614930 -436.608133 -436.607188 -436.646190  26.174 -1455.766914 -1463.945239 -1471.648540 -1358.991221
34354    gdb_34355               N#CC12NCC1C1CC21       2.90016    1.613780    1.311790   3.4486   76.30 -0.2422  0.0046  0.2468   995.0787  0.137826 -380.814844 -380.807638 -380.806694 -380.846305  28.866 -1705.277043 -1715.865002 -1725.347918 -1588.774977
34355    gdb_34356               N#CC12NCC1C1NC21       2.96306    1.621270    1.317740   3.4708   73.13 -0.2364  0.0024  0.2388   973.2281  0.126153 -396.849510 -396.842409 -396.841465 -396.880919  28.172 -1578.426098 -1588.190766 -1597.080686 -1468.268776
34356    gdb_34357               N#CC12NCC1C1OC21       3.00692    1.625020    1.326190   2.8694   69.28 -0.2447 -0.0060  0.2387   953.3100  0.113393 -416.733240 -416.726215 -416.725271 -416.764647  27.413 -1517.736566 -1526.660371 -1534.957295 -1414.315552
34357    gdb_34358               N#CC12NCC1N1CC21       3.01866    1.612090    1.315320   3.0757   72.73 -0.2480 -0.0057  0.2423   973.2012  0.126044 -396.849139 -396.842071 -396.841127 -396.880481  28.044 -1578.193293 -1587.978668 -1596.868588 -1467.993927
34358    gdb_34359               N#CC12OCC1C1CC21       2.98065    1.621970    1.326980   4.6204   72.37 -0.2720 -0.0086  0.2634   973.6754  0.125317 -400.694836 -400.687810 -400.686865 -400.726186  27.804 -1642.241881 -1652.054239 -1660.943532 -1532.407726
34359    gdb_34360               N#CC12OCC1C1NC21       3.04049    1.630940    1.332160   4.8553   69.23 -0.2563 -0.0102  0.2460   952.2465  0.113695 -416.730471 -416.723572 -416.722627 -416.761746  27.051 -1515.998993 -1525.001865 -1533.298161 -1412.495149
34360    gdb_34361               N#CC12OCC1C1OC21       3.08851    1.635060    1.340570   3.9662   65.43 -0.2754 -0.0196  0.2559   932.4022  0.100935 -436.613154 -436.606337 -436.605392 -436.644419  26.277 -1454.652458 -1462.818233 -1470.521533 -1357.879903
34361    gdb_34362               N#CC12OCC1N1CC21       3.09807    1.620890    1.330230   3.6014   68.96 -0.2584 -0.0202  0.2382   952.3758  0.113487 -416.728213 -416.721319 -416.720375 -416.759459  26.987 -1514.582078 -1523.588087 -1531.885011 -1411.060036
34362    gdb_34363                C#CC12CC=CC1CO2       2.74956    1.619730    1.305700   1.7017   79.21 -0.2471  0.0127  0.2598  1014.2696  0.135948 -384.646420 -384.638791 -384.637847 -384.678395  30.031 -1760.464577 -1770.787727 -1780.270643 -1644.645241
34363    gdb_34364                C#CC12CCC1C=CC2       2.60011    1.608630    1.272610   0.7044   86.29 -0.2412  0.0206  0.2618  1060.4827  0.159873 -348.724982 -348.717054 -348.716110 -348.757200  31.765 -1946.096172 -1958.009430 -1968.678338 -1817.314382
34364    gdb_34365                C#CC12CCC1N=CN2       2.73336    1.632160    1.304070   2.4763   78.84 -0.2196  0.0217  0.2413  1009.6082  0.136788 -380.834334 -380.826505 -380.825561 -380.866648  30.598 -1717.507193 -1727.704214 -1737.187130 -1601.540392
34365    gdb_34366                C#CC12CCC1N=CO2       2.70983    1.676340    1.331950   1.4585   74.72 -0.2498  0.0097  0.2595   985.3471  0.124620 -400.716016 -400.708500 -400.707556 -400.748215  29.039 -1655.532522 -1665.037401 -1673.927321 -1546.231122
34366    gdb_34367                C#CC12CCN1C=NC2       2.67255    1.687730    1.312300   2.4039   78.79 -0.2291  0.0115  0.2406  1003.1222  0.137043 -380.822447 -380.814793 -380.813848 -380.854579  29.707 -1710.047994 -1720.354829 -1729.837118 -1593.966986
34367    gdb_34368                C#CC12COC1C=CC2       2.66737    1.626030    1.279910   1.7289   78.63 -0.2466  0.0042  0.2508  1021.5723  0.136122 -384.644867 -384.637197 -384.636253 -384.677009  29.980 -1759.490055 -1769.787478 -1779.270394 -1643.775513
34368    gdb_34369                N#CC12CC=CC1CN2       2.61180    1.637120    1.302110   5.0682   77.07 -0.2412  0.0003  0.2416  1011.8320  0.138161 -380.870254 -380.862723 -380.861779 -380.902499  29.045 -1740.047316 -1750.431335 -1759.914251 -1624.037218
34369    gdb_34370                N#CC12CC=CC1CO2       2.74927    1.636320    1.314680   4.3908   73.69 -0.2659 -0.0035  0.2624   988.1519  0.125687 -400.752558 -400.745279 -400.744335 -400.784357  27.963 -1678.462956 -1688.116554 -1697.006474 -1568.910552
34370    gdb_34371                N#CC12CCC1C=CC2       2.59073    1.627410    1.281820   4.1882   80.70 -0.2572  0.0058  0.2630  1034.0125  0.149852 -364.833902 -364.826366 -364.825422 -364.865943  29.520 -1865.840281 -1877.110342 -1887.186254 -1743.324796
34371    gdb_34372                N#CC12CCC1N=CN2       2.72118    1.650290    1.312420   3.8839   73.40 -0.2389  0.0037  0.2426   984.0734  0.126584 -396.941131 -396.933673 -396.932729 -396.973274  28.458 -1635.919101 -1645.459747 -1654.349667 -1526.222370
34372    gdb_34373                N#CC12CCC1N=CO2       2.70762    1.694310    1.340150   3.2838   69.33 -0.2717 -0.0101  0.2616   959.8682  0.114324 -416.820457 -416.813308 -416.812364 -416.852420  26.964 -1572.466018 -1581.312012 -1589.608936 -1469.393900
34373    gdb_34374                N#CC12CCN1C=NC2       2.66048    1.708010    1.322070   4.1193   73.35 -0.2483 -0.0060  0.2422   977.5912  0.126809 -396.928427 -396.921130 -396.920186 -396.960391  27.605 -1627.947226 -1637.588902 -1646.478822 -1518.138171
34374    gdb_34375                N#CC12CNC1C=CC2       2.59645    1.642910    1.287790   2.9042   76.96 -0.2393  0.0015  0.2408  1013.6136  0.138517 -380.869982 -380.862496 -380.861552 -380.902250  28.814 -1739.876634 -1750.288891 -1759.771807 -1623.880968
34375    gdb_34376                N#CC12COC1C=CC2       2.66150    1.645030    1.288880   3.7794   73.24 -0.2649 -0.0118  0.2531   995.0341  0.125962 -400.751926 -400.744629 -400.743684 -400.783886  27.818 -1678.066370 -1687.708673 -1696.597966 -1568.614995
34376    gdb_34377                C#CC12CCC1CC=C2       2.50833    1.605980    1.288670   0.8222   86.82 -0.2430  0.0154  0.2585  1066.1835  0.159967 -348.725046 -348.717120 -348.716176 -348.757229  31.771 -1946.136332 -1958.050846 -1968.719754 -1817.332580
34377    gdb_34378                C#CC12CCC1NC=N2       2.62943    1.668010    1.323270   3.0029   78.78 -0.2258  0.0177  0.2434  1007.2735  0.136884 -380.834240 -380.826442 -380.825498 -380.866660  30.493 -1717.448207 -1727.664681 -1737.147597 -1601.547923
34378    gdb_34379                C#CC12CCC1OC=N2       2.69897    1.660560    1.335460   1.7478   74.37 -0.2552  0.0076  0.2629   987.2802  0.124715 -400.715329 -400.707836 -400.706892 -400.747409  29.041 -1655.101423 -1664.620735 -1673.510655 -1545.725349
34379    gdb_34380                C#CC12CCN1CC=C2       2.57323    1.671810    1.333130   1.4278   83.14 -0.2220  0.0096  0.2317  1025.9412  0.148229 -364.758473 -364.750736 -364.749792 -364.790450  30.805 -1818.507904 -1829.651837 -1839.727749 -1695.952259
34380    gdb_34381                C#CC12COC1CC=C2       2.65790    1.602300    1.290300   1.2044   79.59 -0.2500  0.0073  0.2573  1026.3567  0.136081 -384.646851 -384.639194 -384.638250 -384.678868  30.025 -1760.735033 -1771.040614 -1780.523530 -1644.942052
34381    gdb_34382                C#CC12OCC1CC=C2       2.65708    1.616480    1.310310   2.1440   79.73 -0.2441 -0.0030  0.2411  1021.9515  0.135964 -384.645060 -384.637359 -384.636414 -384.677256  30.059 -1759.611165 -1769.889134 -1779.371423 -1643.930508
34382    gdb_34383                N#CC12CCC1CC=C2       2.50650    1.621630    1.297690   4.3486   81.06 -0.2626 -0.0028  0.2598  1039.5848  0.149866 -364.833902 -364.826359 -364.825415 -364.865908  29.562 -1865.840281 -1877.105950 -1887.181862 -1743.302833
34383    gdb_34384                N#CC12CCC1NC=N2       2.62364    1.686730    1.332650   5.5726   73.25 -0.2431 -0.0011  0.2420   981.3318  0.126637 -396.942007 -396.934556 -396.933612 -396.974293  28.388 -1636.468798 -1646.013838 -1654.903758 -1526.861801
34384    gdb_34385                N#CC12CCC1OC=N2       2.69960    1.677650    1.343770   4.4677   68.95 -0.2746 -0.0123  0.2623   961.4020  0.114460 -416.821494 -416.814362 -416.813418 -416.853396  26.928 -1573.116745 -1581.973407 -1590.270331 -1470.006348
34385    gdb_34386                N#CC12CCN1CC=C2       2.56576    1.690670    1.341890   4.8051   77.42 -0.2409 -0.0092  0.2317  1000.2904  0.138055 -380.866054 -380.858678 -380.857734 -380.897874  28.669 -1737.411779 -1747.893062 -1757.375978 -1621.134989
34386    gdb_34387                N#CC12CNC1CC=C2       2.57333    1.630390    1.302260   3.4618   77.79 -0.2420 -0.0032  0.2387  1016.3188  0.138532 -380.872814 -380.865422 -380.864478 -380.904632  28.839 -1741.653740 -1752.124982 -1761.607898 -1625.375694
34387    gdb_34388                N#CC12COC1CC=C2       2.65530    1.618590    1.299160   3.3106   74.07 -0.2690 -0.0118  0.2572   999.7599  0.125900 -400.753741 -400.746464 -400.745520 -400.785557  27.872 -1679.205299 -1688.860152 -1697.750072 -1569.663563
34388    gdb_34389                N#CC12NCC1CC=C2       2.60175    1.627540    1.296260   3.6392   77.72 -0.2416 -0.0093  0.2323  1019.0817  0.138330 -380.869660 -380.862114 -380.861170 -380.902061  28.958 -1739.674576 -1750.049182 -1759.532098 -1623.762369
34389    gdb_34390                N#CC12OCC1CC=C2       2.65659    1.631790    1.318090   4.9205   73.96 -0.2667 -0.0231  0.2435   996.3953  0.125761 -400.750952 -400.743621 -400.742677 -400.782937  27.953 -1677.455176 -1687.076144 -1695.966064 -1568.019489
34390    gdb_34391                 C#CC12CCC1CCC2       2.20101    1.679400    1.252340   0.7330   87.84 -0.2469  0.0508  0.2977  1112.6178  0.183818 -349.930106 -349.921777 -349.920832 -349.962885  33.319 -2074.470708 -2087.909441 -2099.763713 -1932.669989
34391    gdb_34392                 C#CC12CCC1CCO2       2.57660    1.563320    1.293210   1.7935   80.88 -0.2449  0.0399  0.2847  1064.8062  0.159549 -385.852959 -385.844885 -385.843940 -385.885611  31.790 -1889.727038 -1901.548053 -1912.216333 -1760.961564
34392    gdb_34393                 C#CC12CCC1COC2       2.61440    1.527220    1.262290   1.0579   81.00 -0.2496  0.0436  0.2933  1070.9945  0.160091 -385.852379 -385.844342 -385.843398 -385.885052  31.511 -1889.363083 -1901.207315 -1911.876223 -1760.610786
34393    gdb_34394                 C#CC12CCC1OCC2       2.63906    1.515790    1.268210   1.2029   80.89 -0.2409  0.0470  0.2879  1071.0675  0.159925 -385.854395 -385.846378 -385.845433 -385.886854  31.720 -1890.628141 -1902.484924 -1913.153204 -1761.741558
34394    gdb_34395                 C#CC12CCC1OCO2       2.69536    1.586620    1.310170   1.4487   73.70 -0.2526  0.0292  0.2818  1017.8691  0.135684 -421.777194 -421.769405 -421.768461 -421.809614  30.123 -1705.850586 -1716.072708 -1725.555624 -1590.054468
34395    gdb_34396                 C#CC12CCCC1CO2       2.73256    1.505940    1.277060   1.8917   80.89 -0.2497  0.0289  0.2786  1069.5264  0.159917 -385.856742 -385.848777 -385.847833 -385.889016  31.575 -1892.100905 -1903.990318 -1914.659226 -1763.098232
34396    gdb_34397                 C#CC12CCOC1CO2       2.84008    1.529250    1.296640   0.6885   73.96 -0.2488  0.0210  0.2698  1021.8887  0.135978 -421.776289 -421.768571 -421.767626 -421.808418  30.012 -1705.282690 -1715.549365 -1725.031654 -1589.303967
34397    gdb_34398                 C#CC12COC1CCC2       2.32338    1.659090    1.253020   1.3819   80.55 -0.2512  0.0400  0.2912  1074.0433  0.160022 -385.852368 -385.844302 -385.843358 -385.884992  31.554 -1889.356180 -1901.182215 -1911.851123 -1760.573136
34398    gdb_34399                 C#CC12COC1CCO2       2.72133    1.572290    1.301810   0.8163   73.83 -0.2528  0.0291  0.2819  1021.2692  0.135822 -421.775427 -421.767684 -421.766740 -421.807629  30.007 -1704.741778 -1714.992765 -1724.475681 -1588.808862
34399    gdb_34400                 C#CC12COC1COC2       2.41246    1.676750    1.262950   1.0933   73.73 -0.2540  0.0319  0.2859  1029.9186  0.136098 -421.768044 -421.760201 -421.759257 -421.800574  29.848 -1700.108879 -1710.297115 -1719.780031 -1584.381786
34400    gdb_34401                 C#CC12COCC1CO2       2.78850    1.542100    1.290160   2.2341   73.99 -0.2522  0.0188  0.2709  1023.4498  0.136089 -421.773143 -421.765443 -421.764498 -421.805276  29.804 -1703.308547 -1713.586517 -1723.068805 -1587.332334
34401    gdb_34402                 N#CC12CCC1CCC2       2.20298    1.693300    1.258680   4.1881   82.25 -0.2918  0.0317  0.3235  1087.5463  0.173821 -366.039334 -366.031414 -366.030470 -366.071848  31.071 -1994.408090 -2007.214293 -2018.476197 -1858.818455
34402    gdb_34403                 N#CC12CCC1CCN2       2.27225    1.701820    1.288100   5.0397   78.61 -0.2474  0.0293  0.2767  1057.7967  0.162218 -382.076709 -382.068826 -382.067882 -382.109347  30.583 -1869.257067 -1881.197308 -1891.866216 -1740.122618
34403    gdb_34404                 N#CC12CCC1CCO2       2.55876    1.582380    1.302930   4.9301   75.41 -0.2701  0.0208  0.2909  1038.6024  0.149295 -401.960089 -401.952338 -401.951394 -401.992693  29.714 -1808.347906 -1819.482426 -1829.558338 -1685.929685
34404    gdb_34405                 N#CC12CCC1COC2       2.60905    1.542620    1.271990   3.2657   75.53 -0.2732  0.0233  0.2966  1043.6860  0.149953 -401.960337 -401.952666 -401.951722 -401.992891  29.335 -1808.503528 -1819.688249 -1829.764161 -1686.053932
34405    gdb_34406                 N#CC12CCC1OCC2       2.63417    1.531130    1.277220   3.9339   75.43 -0.2657  0.0267  0.2924  1043.9279  0.149819 -401.962620 -401.954986 -401.954041 -401.994901  29.519 -1809.936131 -1821.144070 -1831.219354 -1687.315225
34406    gdb_34407                 N#CC12CCC1OCO2       2.67692    1.606110    1.319600   4.2765   68.39 -0.2785  0.0095  0.2880   992.1268  0.125359 -437.882772 -437.875303 -437.874359 -437.915119  28.089 -1623.497560 -1633.031304 -1641.921224 -1514.033007
34407    gdb_34408                 N#CC12CCCC1CN2       2.60340    1.517020    1.273270   5.1617   78.70 -0.2417  0.0244  0.2661  1066.3034  0.162186 -382.080789 -382.073010 -382.072066 -382.113005  30.552 -1871.817304 -1883.822806 -1894.491714 -1742.418045
34408    gdb_34409                 N#CC12CCCC1CO2       2.72500    1.520140    1.285330   4.6281   75.36 -0.2745  0.0084  0.2830  1043.2433  0.149674 -401.963282 -401.955664 -401.954720 -401.995387  29.509 -1810.351542 -1821.569521 -1831.645433 -1687.620195
34409    gdb_34410                 N#CC12CCN1CCC2       2.55636    1.567210    1.299860   4.8846   78.86 -0.2348  0.0199  0.2547  1055.1741  0.162069 -382.075038 -382.067315 -382.066371 -382.107265  30.215 -1868.208500 -1880.249142 -1890.918050 -1738.816144
34410    gdb_34411                 N#CC12CCNC1CN2       2.64855    1.529400    1.284200   4.4822   75.67 -0.2440  0.0214  0.2654  1040.6230  0.151198 -398.121075 -398.113483 -398.112538 -398.153113  29.802 -1748.492960 -1759.726626 -1769.801911 -1625.359379
34411    gdb_34412                 N#CC12CCNC1CO2       2.77517    1.529510    1.298240   4.0362   72.39 -0.2500  0.0055  0.2555  1017.3305  0.138577 -418.003166 -417.995705 -417.994761 -418.035125  28.833 -1686.774940 -1697.202257 -1706.685173 -1570.329350
34412    gdb_34413                 N#CC12CCOC1CN2       2.70689    1.541800    1.289860   4.6748   71.89 -0.2502  0.0162  0.2664  1019.6686  0.138242 -417.999746 -417.992224 -417.991280 -418.031824  28.976 -1684.628859 -1695.017898 -1704.500814 -1568.257943
34413    gdb_34414                 N#CC12CCOC1CO2       2.83354    1.543520    1.305110   3.5918   68.59 -0.2744 -0.0005  0.2738   995.8331  0.125690 -437.881484 -437.874120 -437.873175 -437.913429  27.956 -1622.689328 -1632.288961 -1641.178253 -1512.972517
34414    gdb_34415                 N#CC12CNC1CCN2       2.33725    1.707660    1.298930   4.2981   75.36 -0.2405  0.0248  0.2653  1031.6316  0.151103 -398.116223 -398.108544 -398.107599 -398.148477  29.748 -1745.448286 -1756.627359 -1766.702644 -1622.450247
34415    gdb_34416                 N#CC12CNC1CCO2       2.63046    1.594570    1.313480   4.1972   72.29 -0.2483  0.0169  0.2652  1012.6068  0.138135 -417.999883 -417.992344 -417.991399 -418.031990  28.965 -1684.714828 -1695.093199 -1704.575488 -1568.362109
34416    gdb_34417                 N#CC12CNC1COC2       2.35013    1.713660    1.278780   3.8231   72.26 -0.2527  0.0186  0.2713  1017.9482  0.138692 -417.994648 -417.987110 -417.986165 -418.026859  28.603 -1681.429818 -1691.808817 -1701.291106 -1565.142360
34417    gdb_34418                 N#CC12COC1CCC2       2.32431    1.675230    1.259400   3.1914   75.22 -0.2686  0.0191  0.2876  1048.5046  0.149827 -401.959779 -401.952068 -401.951124 -401.992288  29.412 -1808.153378 -1819.312998 -1829.388910 -1685.675544
34418    gdb_34419                 N#CC12COC1CCN2       2.39897    1.686930    1.289410   3.7589   71.68 -0.2570  0.0175  0.2745  1018.4286  0.138247 -417.996242 -417.988592 -417.987648 -418.028702  28.930 -1682.430068 -1692.738785 -1702.221701 -1566.298860
34419    gdb_34420                 N#CC12COC1CCO2       2.70978    1.588930    1.310560   3.6562   68.53 -0.2750  0.0081  0.2831   995.3129  0.125465 -437.880428 -437.873010 -437.872066 -437.912497  27.994 -1622.026679 -1631.592426 -1640.482346 -1512.387679
34420    gdb_34421                 N#CC12COC1COC2       2.41032    1.695930    1.270850   2.7340   68.47 -0.2768  0.0098  0.2867  1003.8039  0.125891 -437.873981 -437.866507 -437.865563 -437.906343  27.718 -1617.981128 -1627.511735 -1636.401655 -1508.525988
34421    gdb_34422                 N#CC12COCC1CN2       2.68956    1.553540    1.287590   3.8900   71.95 -0.2494  0.0130  0.2624  1017.7335  0.138494 -417.997893 -417.990411 -417.989467 -418.029918  28.716 -1683.466085 -1693.880224 -1703.363140 -1567.061910
34422    gdb_34423                 N#CC12COCC1CO2       2.78356    1.556090    1.299320   3.7707   68.61 -0.2758 -0.0029  0.2729   997.1911  0.125791 -437.878041 -437.870686 -437.869742 -437.910004  27.770 -1620.528815 -1630.134095 -1639.024015 -1510.823299
34423    gdb_34424               C#CC12CCC3C1CC23       2.98011    1.703930    1.260630   0.7225   85.96 -0.2495  0.0467  0.2962  1026.1385  0.160891 -348.691119 -348.683862 -348.682918 -348.722428  30.165 -1924.846834 -1937.181151 -1947.850059 -1795.494639
34424    gdb_34425               C#CC12CCC3C1CN23       3.09005    1.732700    1.292390   1.6804   82.50 -0.2286  0.0281  0.2567   994.4054  0.149071 -364.719014 -364.711858 -364.710914 -364.750239  29.463 -1793.747027 -1805.255542 -1815.331454 -1670.719495
34425    gdb_34426               C#CC12CCC3C1OC23       3.02127    1.717660    1.258330   2.2296   78.26 -0.2338  0.0381  0.2719   995.1191  0.136187 -384.598683 -384.591518 -384.590574 -384.630019  29.157 -1730.509180 -1741.123494 -1750.606410 -1614.288865
34426    gdb_34427               C#CC12CCN3C1CC23       3.09452    1.705810    1.272460   0.9139   82.51 -0.2337  0.0370  0.2707  1001.6417  0.148950 -364.722436 -364.715263 -364.714319 -364.753697  29.526 -1795.894362 -1807.392210 -1817.468122 -1672.889421
34427    gdb_34428               C#CC12COC3C1CC23       3.06160    1.724510    1.279850   1.1342   78.26 -0.2428  0.0369  0.2797   980.0808  0.136835 -384.610729 -384.603737 -384.602792 -384.641859  28.680 -1738.068153 -1748.791027 -1758.273315 -1621.718572
34428    gdb_34429               C#CC12COC3C1NC23       3.07522    1.732390    1.276540   0.4743   74.78 -0.2424  0.0354  0.2778   965.1050  0.125246 -400.639932 -400.633024 -400.632080 -400.671048  28.004 -1607.789127 -1617.675531 -1626.565451 -1497.808135
34429    gdb_34430               C#CC12COC3C1OC23       3.09855    1.734400    1.274240   1.1411   70.81 -0.2429  0.0276  0.2705   951.0170  0.112047 -420.515577 -420.508688 -420.507744 -420.546723  27.649 -1542.026184 -1551.035958 -1559.332882 -1438.801581
34430    gdb_34431               C#CC12OCC3C1CC23       3.02664    1.784530    1.305780   1.7747   78.60 -0.2366  0.0367  0.2733   972.4031  0.136640 -384.608485 -384.601519 -384.600575 -384.639559  28.663 -1736.660023 -1747.399212 -1756.882128 -1620.275301
34431    gdb_34432               C#CC12OCC3C1NC23       3.04689    1.793840    1.304060   2.4259   75.27 -0.2398  0.0346  0.2745   956.4603  0.125040 -400.637076 -400.630182 -400.629238 -400.668143  28.036 -1605.996961 -1615.892151 -1624.782071 -1495.985221
34432    gdb_34433               C#CC12OCC3C1OC23       3.06682    1.797640    1.302070   1.5474   71.25 -0.2445  0.0249  0.2694   941.9414  0.111854 -420.513735 -420.506864 -420.505920 -420.544830  27.651 -1540.870312 -1549.891382 -1558.188306 -1437.613706
34433    gdb_34434               N#CC12CCC3C1CC23       2.97784    1.722820    1.270880   4.3009   80.13 -0.2945  0.0273  0.3218   998.8054  0.150710 -364.799288 -364.792386 -364.791442 -364.830438  28.045 -1844.119684 -1855.787586 -1865.863499 -1721.045089
34434    gdb_34435               N#CC12CCC3C1CN23       3.08943    1.751450    1.302820   4.4886   76.70 -0.2500  0.0075  0.2575   967.6865  0.138769 -380.824981 -380.818170 -380.817225 -380.856047  27.418 -1711.638102 -1722.473927 -1731.956215 -1594.888170
34435    gdb_34436               N#CC12CCC3C1NC23       2.99865    1.732960    1.270100   5.6270   76.64 -0.2491  0.0255  0.2746   982.4593  0.139145 -380.829061 -380.822240 -380.821296 -380.860184  27.404 -1714.198338 -1725.027889 -1734.510805 -1597.484174
34436    gdb_34437               N#CC12CCC3C1OC23       3.02156    1.736470    1.268790   5.1481   72.57 -0.2547  0.0170  0.2718   967.9215  0.125983 -400.705489 -400.698689 -400.697745 -400.736640  27.042 -1648.926735 -1658.880910 -1667.770830 -1538.967705
34437    gdb_34438               N#CC12CCN3C1CC23       3.08880    1.724440    1.282190   2.9884   76.82 -0.2554  0.0167  0.2721   974.7586  0.138707 -380.829532 -380.822711 -380.821767 -380.860634  27.438 -1714.493895 -1725.323445 -1734.806361 -1597.766553
34438    gdb_34439               N#CC12CNC3C1NC23       3.04350    1.746150    1.280970   5.2261   73.04 -0.2385  0.0213  0.2598   956.9301  0.127811 -396.866666 -396.859986 -396.859042 -396.897659  26.774 -1589.191643 -1599.220492 -1608.110412 -1478.773277
34439    gdb_34440               N#CC12CNC3C1OC23       3.06417    1.749010    1.278630   4.7001   69.06 -0.2446  0.0128  0.2575   942.9609  0.114583 -416.742267 -416.735604 -416.734660 -416.773290  26.436 -1523.401089 -1532.552053 -1540.848977 -1419.739112
34440    gdb_34441               N#CC12COC3C1CC23       3.05864    1.742930    1.289810   3.0292   72.67 -0.2617  0.0163  0.2781   953.3404  0.126627 -400.717058 -400.710425 -400.709481 -400.748018  26.564 -1656.186386 -1666.245355 -1675.135276 -1546.107502
34441    gdb_34442               N#CC12COC3C1NC23       3.07733    1.750880    1.287280   4.0894   69.24 -0.2604  0.0141  0.2745   937.9566  0.115042 -416.745820 -416.739277 -416.738333 -416.776750  25.897 -1525.630629 -1534.856894 -1543.153818 -1421.910294
34442    gdb_34443               N#CC12COC3C1OC23       3.09805    1.752660    1.284290   3.3307   65.37 -0.2657  0.0053  0.2710   924.3891  0.101783 -436.620450 -436.613923 -436.612979 -436.651409  25.554 -1459.230764 -1467.578516 -1475.282444 -1362.266191
34443    gdb_34444               N#CC12NCC3C1CC23       3.00463    1.769930    1.296770   4.5318   76.60 -0.2397  0.0220  0.2616   968.8633  0.139252 -380.835307 -380.828555 -380.827610 -380.866296  27.444 -1718.117759 -1728.990608 -1738.472896 -1601.319509
34444    gdb_34445               N#CC12NCC3C1NC23       3.02631    1.780270    1.295930   5.7467   73.19 -0.2433  0.0200  0.2633   952.5505  0.127631 -396.864446 -396.857768 -396.856824 -396.895411  26.846 -1587.798573 -1597.828677 -1606.718597 -1477.362636
34445    gdb_34446               N#CC12NCC3C1OC23       3.04604    1.783860    1.293860   5.1324   69.20 -0.2462  0.0109  0.2572   938.3212  0.114429 -416.740569 -416.733912 -416.732968 -416.771558  26.478 -1522.335579 -1531.490308 -1539.787232 -1418.652267
34446    gdb_34447               N#CC12OCC3C1CC23       3.02432    1.804270    1.316330   5.0259   72.96 -0.2621  0.0159  0.2780   945.9810  0.126381 -400.713741 -400.707125 -400.706181 -400.744645  26.603 -1654.104939 -1664.174576 -1673.064496 -1543.990915
34447    gdb_34448               N#CC12OCC3C1NC23       3.04852    1.813630    1.315230   6.1334   69.62 -0.2576  0.0136  0.2712   929.8006  0.114749 -416.741852 -416.735310 -416.734366 -416.772736  26.004 -1523.140673 -1532.367565 -1540.664489 -1419.391473
34448    gdb_34449               N#CC12OCC3C1OC23       3.06665    1.817000    1.312590   5.2376   65.68 -0.2653  0.0027  0.2680   915.7767  0.101545 -436.617398 -436.610879 -436.609935 -436.648307  25.616 -1457.315606 -1465.668379 -1473.372307 -1360.319658
34449    gdb_34450               C#CC12CCC3CC1C23       3.47439    1.451160    1.222200   1.0013   85.71 -0.2325  0.0520  0.2845  1062.7340  0.160836 -348.707159 -348.699755 -348.698811 -348.738598  30.656 -1934.912079 -1947.154152 -1957.823060 -1805.641460
34450    gdb_34451               C#CC12CCC3CC1N23       3.54385    1.483470    1.243540   2.0151   81.88 -0.2330  0.0374  0.2704  1035.0087  0.149091 -364.750414 -364.743108 -364.742164 -364.781812  29.813 -1813.450809 -1824.865198 -1834.941110 -1690.531836
34451    gdb_34452               C#CC12CCC3CN1C23       3.55976    1.475110    1.243210   2.1884   82.05 -0.2282  0.0399  0.2681  1035.2697  0.149055 -364.741582 -364.734333 -364.733388 -364.772884  29.786 -1807.908650 -1819.358807 -1829.434091 -1684.929436
34452    gdb_34453               C#CC12CCC3OC1C23       3.65769    1.459010    1.239240   1.3789   78.43 -0.2232  0.0434  0.2666  1019.0425  0.136493 -384.624472 -384.617267 -384.616323 -384.655836  29.281 -1746.692009 -1757.281224 -1766.764140 -1630.489265
34453    gdb_34454               C#CC12COC3CC1C23       3.62721    1.474230    1.239720   1.3131   78.40 -0.2386  0.0406  0.2792  1015.9494  0.136798 -384.625758 -384.618604 -384.617660 -384.657058  29.090 -1747.498986 -1758.120203 -1767.603119 -1631.256081
34454    gdb_34455               C#CC12COC3CN1C23       3.70631    1.499410    1.260810   0.6254   74.74 -0.2387  0.0279  0.2667   989.0086  0.124886 -400.658290 -400.651275 -400.650330 -400.689471  28.279 -1619.308937 -1629.128198 -1638.017491 -1509.368733
34455    gdb_34456               C#CC12OCC3CC1C23       3.64226    1.507870    1.272060   2.0423   78.79 -0.2243  0.0345  0.2588  1005.1581  0.136536 -384.621944 -384.614831 -384.613887 -384.653172  29.063 -1745.105667 -1755.752612 -1765.235528 -1628.817581
34456    gdb_34457               C#CC12OCC3OC1C23       3.82352    1.516040    1.283020   2.2159   71.69 -0.2194  0.0218  0.2412   964.7422  0.112082 -420.533941 -420.527041 -420.526097 -420.565070  27.669 -1553.549759 -1562.552631 -1570.849555 -1450.314489
34457    gdb_34458               N#CC12CCC3CC1C23       3.46216    1.465160    1.231120   4.5652   79.85 -0.2712  0.0327  0.3038  1034.0346  0.150779 -364.815633 -364.808627 -364.807683 -364.846877  28.402 -1854.376319 -1865.978960 -1876.054872 -1731.360709
34458    gdb_34459               N#CC12CCC3CC1N23       3.53325    1.497280    1.251940   5.2451   76.08 -0.2588  0.0166  0.2753  1007.1745  0.138919 -380.856934 -380.850007 -380.849063 -380.888141  27.655 -1731.688897 -1742.451931 -1751.934847 -1615.027443
34459    gdb_34460               N#CC12CCC3CN1C23       3.54993    1.488480    1.251680   5.4326   76.19 -0.2523  0.0192  0.2716  1007.3723  0.138880 -380.848268 -380.841392 -380.840447 -380.879390  27.631 -1726.250904 -1737.045941 -1746.528229 -1609.536112
34460    gdb_34461               N#CC12CCC3OC1C23       3.64456    1.472300    1.247730   3.8721   72.71 -0.2501  0.0232  0.2734   990.9191  0.126373 -400.731772 -400.724961 -400.724017 -400.762944  27.053 -1665.419554 -1675.366826 -1684.256746 -1555.473702
34461    gdb_34462               N#CC12CCN3CC1C23       3.63447    1.476910    1.250440   3.6201   76.56 -0.2429  0.0249  0.2678  1003.5761  0.139152 -380.845792 -380.838980 -380.838036 -380.876872  27.452 -1724.697191 -1735.532389 -1745.015305 -1607.956044
34462    gdb_34463               N#CC12CNC3CN1C23       3.63055    1.500660    1.261800   4.7072   72.72 -0.2509  0.0142  0.2650   981.6988  0.127635 -396.885276 -396.878548 -396.877603 -396.916282  26.952 -1600.869585 -1610.868314 -1619.757606 -1490.459377
34463    gdb_34464               N#CC12COC3CC1C23       3.61412    1.488170    1.248920   3.7103   72.73 -0.2626  0.0200  0.2826   987.6637  0.126673 -400.732510 -400.725750 -400.724806 -400.763612  26.872 -1665.882655 -1675.861931 -1684.751851 -1555.892878
34464    gdb_34465               N#CC12COC3CN1C23       3.69655    1.512570    1.269580   4.0878   69.07 -0.2627  0.0059  0.2686   961.5260  0.114649 -416.763077 -416.756434 -416.755490 -416.794069  26.152 -1536.459552 -1545.623065 -1553.919989 -1432.778122
34465    gdb_34466               N#CC12NCC3CC1C23       3.55349    1.503830    1.261600   4.2974   76.72 -0.2276  0.0206  0.2482  1000.3886  0.139139 -380.849339 -380.842452 -380.841508 -380.880469  27.856 -1726.922966 -1737.711100 -1747.194016 -1610.213194
34466    gdb_34467               N#CC12NCC3NC1C23       3.65179    1.509220    1.265860   4.6409   73.09 -0.2291  0.0158  0.2449   979.0847  0.127443 -396.877611 -396.870824 -396.869880 -396.908676  27.310 -1596.059729 -1606.021434 -1614.911354 -1485.686543
34467    gdb_34468               N#CC12NCC3OC1C23       3.73500    1.509560    1.270660   4.0738   69.56 -0.2329  0.0087  0.2415   960.7935  0.114653 -416.761171 -416.754479 -416.753535 -416.792218  26.513 -1535.263519 -1544.396285 -1552.693209 -1431.616603
34468    gdb_34469               N#CC12OCC3CC1C23       3.63265    1.522130    1.281500   5.2432   73.00 -0.2520  0.0135  0.2654   977.3001  0.126359 -400.727690 -400.720955 -400.720011 -400.758732  26.904 -1662.858062 -1672.853025 -1681.742945 -1552.830634
34469    gdb_34470               N#CC12OCC3NC1C23       3.73161    1.528810    1.287560   5.5289   69.44 -0.2396  0.0076  0.2472   955.4407  0.114658 -416.755787 -416.749160 -416.748216 -416.786757  26.343 -1531.885011 -1541.058565 -1549.355489 -1428.189776
34470    gdb_34471               N#CC12OCC3OC1C23       3.81387    1.529690    1.292130   4.5672   66.03 -0.2448 -0.0004  0.2444   937.3715  0.101831 -436.638222 -436.631693 -436.630749 -436.669171  25.547 -1470.382854 -1478.729351 -1486.433279 -1373.412006
34471    gdb_34472               C#CC1=C(CCC1)C#C       1.90768    1.722500    0.924480   0.7526   95.35 -0.2161 -0.0423  0.1738  1238.1621  0.134753 -347.517798 -347.509044 -347.508100 -347.551157  33.147 -1816.428967 -1826.046797 -1835.529713 -1701.734127
34472    gdb_34473               C#CC1=C(CCC1)C#N       1.93484    1.721050    0.930260   4.3958   88.42 -0.2453 -0.0650  0.1803  1210.1207  0.124636 -363.622600 -363.614233 -363.613288 -363.655800  30.892 -1733.588994 -1742.560490 -1751.449783 -1625.171754
34473    gdb_34474               C#CC1=C(COC1)C#C       1.88757    1.772140    0.924620   1.2300   88.24 -0.2262 -0.0533  0.1729  1197.0133  0.110429 -383.432506 -383.423772 -383.422828 -383.466630  31.540 -1626.574237 -1634.426884 -1642.723808 -1525.474379
34474    gdb_34475               C#CC1=C(COC1)C#N       1.91680    1.768150    0.930490   3.1841   81.49 -0.2535 -0.0771  0.1764  1168.9850  0.100151 -399.535356 -399.526936 -399.525992 -399.570128  29.347 -1542.509366 -1549.669871 -1557.373799 -1448.193508
34475    gdb_34476             C1CC(=C(C1)C#N)C#N       1.93464    1.732920    0.933480   6.2676   81.72 -0.2789 -0.0899  0.1890  1185.4385  0.114271 -379.723522 -379.715491 -379.714547 -379.756575  28.879 -1648.314286 -1656.607445 -1664.904369 -1546.182176
34476    gdb_34477             C1C(=C(CN1)C#N)C#N       1.90733    1.764160    0.933760   5.1861   78.45 -0.2688 -0.0958  0.1730  1163.2579  0.103159 -395.757578 -395.749688 -395.748744 -395.790469  28.157 -1521.080561 -1528.573018 -1536.276946 -1425.224169
34477    gdb_34478             C1C(=C(CO1)C#N)C#N       1.92044    1.778100    0.934130   4.1279   74.98 -0.2802 -0.1032  0.1770  1144.1032  0.089697 -415.634137 -415.626042 -415.625098 -415.668924  27.381 -1455.891161 -1462.366426 -1469.477358 -1367.962090
34478    gdb_34479            C#CC1=C2CC3C(C1)C23       3.67657    1.489880    1.222770   1.2245   91.07 -0.2029 -0.0552  0.1477  1023.6374  0.135845 -347.426999 -347.419823 -347.418879 -347.458303  29.393 -1759.451777 -1770.059817 -1779.542733 -1643.467406
34479    gdb_34480              C#CC1=C2CC3C2N3C1       3.82648    1.489960    1.241250   0.7945   87.01 -0.2079 -0.0688  0.1391   997.0757  0.123901 -363.457658 -363.450562 -363.449618 -363.488926  28.700 -1630.086404 -1639.855465 -1648.745385 -1520.456817
34480    gdb_34481            C#CC1=C2CN3C(C1)C23       3.80076    1.494920    1.241410   0.7679   87.92 -0.2045 -0.0611  0.1434   996.2465  0.124079 -363.461134 -363.454015 -363.453070 -363.492412  28.726 -1632.267626 -1642.022253 -1650.911546 -1522.644313
34481    gdb_34482            N#CC1=C2CC3C(C1)C23       3.65837    1.508250    1.231950   4.9378   83.38 -0.2336 -0.0775  0.1561   995.0452  0.125751 -363.532498 -363.525712 -363.524768 -363.563621  27.187 -1677.049178 -1687.012766 -1695.902686 -1567.328602
34482    gdb_34483              N#CC1=C2CC3C2N3C1       3.80313    1.508760    1.250400   3.8069   79.43 -0.2376 -0.0918  0.1458   968.8155  0.113722 -379.561669 -379.554952 -379.554008 -379.592759  26.550 -1546.750072 -1555.867777 -1564.164701 -1443.386162
34483    gdb_34484            N#CC1=C2CN3C(C1)C23       3.77489    1.516500    1.251950   4.1705   80.48 -0.2341 -0.0826  0.1515   967.2566  0.113987 -379.566292 -379.559567 -379.558623 -379.597386  26.501 -1549.651046 -1558.763731 -1567.060655 -1446.289646
34484    gdb_34485                C#CC1=C2CCC2CC1       2.84467    1.381360    0.991340   1.1357   94.28 -0.2120 -0.0147  0.1973  1210.0063  0.159843 -348.716743 -348.708651 -348.707706 -348.749295  31.906 -1940.926125 -1952.736472 -1963.404752 -1812.353924
34485    gdb_34486                C#CC1=C2CCC2OC1       2.97025    1.413190    1.025080   1.3003   86.96 -0.2219 -0.0286  0.1933  1147.9998  0.135796 -384.632400 -384.624539 -384.623594 -384.664833  30.307 -1751.666901 -1761.844469 -1771.326758 -1636.134964
34486    gdb_34487                C#CC1=C2COC2CC1       3.02741    1.366660    1.000130   1.1151   86.04 -0.2267 -0.0323  0.1944  1163.2426  0.136001 -384.628723 -384.620906 -384.619961 -384.661099  30.210 -1749.359550 -1759.564729 -1769.047017 -1633.791845
34487    gdb_34488                N#CC1=C2CCC2CC1       2.82945    1.395850    0.996780   4.9325   87.02 -0.2447 -0.0374  0.2073  1180.2593  0.149834 -364.823711 -364.816025 -364.815081 -364.856078  29.632 -1859.445336 -1870.621272 -1880.697184 -1737.134420
34488    gdb_34489                N#CC1=C2CCC2OC1       2.95263    1.428290    1.030590   3.8801   79.93 -0.2517 -0.0522  0.1995  1118.8502  0.125682 -400.737454 -400.729984 -400.729040 -400.769706  28.094 -1668.985060 -1678.518804 -1687.408724 -1559.716918
34489    gdb_34490                N#CC1=C2COC2CC1       3.01348    1.378160    1.004080   3.4135   79.08 -0.2600 -0.0561  0.2039  1135.0630  0.125866 -400.733618 -400.726184 -400.725240 -400.765817  28.021 -1666.577935 -1676.134270 -1685.024190 -1557.276535
34490    gdb_34491              C#CC1=CC2(CC1)CC2       4.17714    1.002670    0.875950   0.9305   95.63 -0.2119 -0.0138  0.1981  1350.5988  0.159128 -348.730889 -348.722419 -348.721475 -348.764050  33.020 -1949.802867 -1961.376016 -1972.044924 -1821.612819
34491    gdb_34492              C#CC1=CC2(CC2)OC1       4.70761    1.008730    0.895030   0.9995   89.21 -0.2119 -0.0252  0.1867  1296.9727  0.134539 -384.649002 -384.640726 -384.639782 -384.682061  31.696 -1762.084805 -1772.001957 -1781.484873 -1646.945689
34492    gdb_34493              C#CC1=CC2(CN2)CC1       4.24826    1.010480    0.879430   1.0226   92.54 -0.2174 -0.0245  0.1929  1321.9544  0.147962 -364.773591 -364.765283 -364.764339 -364.806698  32.051 -1827.994585 -1838.780210 -1848.856122 -1706.148025
34493    gdb_34494              C#CC1=CC2(CO2)CC1       4.36910    1.003970    0.873610   1.7560   87.31 -0.2303 -0.0294  0.2010  1308.2097  0.135095 -384.656113 -384.647878 -384.646934 -384.689358  31.321 -1766.547022 -1776.489902 -1785.972818 -1651.524622
34494    gdb_34495              C#CC1=NC2(CC2)CO1       4.57409    1.073310    0.939630   1.2110   82.20 -0.2294 -0.0303  0.1991  1236.1096  0.123699 -400.713756 -400.705768 -400.704824 -400.746620  30.189 -1654.114352 -1663.323046 -1672.212966 -1545.230245
34495    gdb_34496              C1CC2(CC2)C=C1C#N       4.13169    1.008810    0.878220   4.8847   88.60 -0.2415 -0.0374  0.2040  1319.5474  0.149073 -364.837363 -364.829280 -364.828335 -364.870380  30.762 -1868.012089 -1878.938904 -1889.014188 -1746.109053
34496    gdb_34497              C1CC12C=C(CO2)C#N       4.65309    1.014320    0.897280   3.7104   82.52 -0.2343 -0.0501  0.1842  1266.3194  0.124399 -400.753478 -400.745579 -400.744635 -400.786407  29.475 -1679.040264 -1688.304807 -1697.194727 -1570.196945
34497    gdb_34498              N#CC1=CC2(CN2)CC1       4.20205    1.016180    0.881100   3.7102   85.62 -0.2442 -0.0485  0.1957  1291.8126  0.137801 -380.879004 -380.871057 -380.870113 -380.912057  29.847 -1745.538020 -1755.660995 -1765.143911 -1630.034949
34498    gdb_34499              N#CC1=CC2(CO2)CC1       4.32750    1.009540    0.876360   3.9416   80.29 -0.2627 -0.0539  0.2087  1277.1541  0.124965 -400.760658 -400.752823 -400.751879 -400.793604  29.127 -1683.545779 -1692.850482 -1701.740402 -1574.713128
34499    gdb_34500              N#CC1=NC2(CC2)CN1       4.40975    1.073900    0.935520   4.9085   79.79 -0.2318 -0.0473  0.1845  1226.9499  0.125838 -396.937109 -396.929325 -396.928381 -396.969589  29.444 -1633.395259 -1642.731338 -1651.621258 -1523.909999
34500    gdb_34501              C1CC12COC(=N2)C#N       4.54574    1.077300    0.941370   5.1033   75.86 -0.2546 -0.0566  0.1980  1208.2404  0.113311 -416.813814 -416.806173 -416.805229 -416.846468  28.218 -1568.297476 -1576.834736 -1585.131660 -1465.658966
34501    gdb_34502              C#CC1=CC2C3CC1C23       4.23167    1.322670    1.166140   1.1843   87.51 -0.2109 -0.0190  0.1919  1064.7429  0.137160 -347.498036 -347.491050 -347.490105 -347.529195  28.919 -1804.028134 -1814.755400 -1824.237689 -1687.952774
34502    gdb_34503              C#CC1=CC2C3CC1N23       4.32816    1.340370    1.174860   1.5664   83.32 -0.2128 -0.0328  0.1800  1040.5718  0.125615 -363.541123 -363.534239 -363.533294 -363.572254  27.967 -1682.461443 -1692.363535 -1701.252828 -1572.745887
34503    gdb_34504              C#CC1=CC2C3OC1C23       4.40053    1.350400    1.191810   1.9661   80.82 -0.2180 -0.0300  0.1880  1018.7280  0.112667 -383.411811 -383.405026 -383.404082 -383.442843  27.656 -1613.587938 -1622.663600 -1630.960524 -1510.547822
34504    gdb_34505              C#CC1=NC2C3CN1C23       4.43297    1.428750    1.253150   1.8830   78.13 -0.2311 -0.0436  0.1875   980.9299  0.113669 -379.580125 -379.573447 -379.572502 -379.611075  26.930 -1558.331378 -1567.473556 -1575.769853 -1454.879617
34505    gdb_34506              N#CC1=CC2C3C1CN23       4.40555    1.328610    1.178310   3.3157   77.41 -0.2499 -0.0578  0.1921  1013.3664  0.115288 -379.639399 -379.632916 -379.631972 -379.670320  25.833 -1595.526346 -1604.790889 -1613.087813 -1492.056387
34506    gdb_34507              N#CC1=CC2C3CC1C23       4.23326    1.327850    1.170420   5.0157   80.67 -0.2427 -0.0432  0.1996  1037.4077  0.127111 -363.604535 -363.597956 -363.597011 -363.635503  26.629 -1722.253044 -1732.346526 -1741.235819 -1612.435204
34507    gdb_34508              N#CC1=CC2C3CC1N23       4.33176    1.344820    1.178820   4.0598   76.64 -0.2383 -0.0580  0.1803  1013.8530  0.115471 -379.645745 -379.639252 -379.638308 -379.676692  25.749 -1599.508518 -1608.766786 -1617.063710 -1496.054875
34508    gdb_34509              N#CC1=CC2C3NC1C23       4.33629    1.341680    1.184260   5.7211   77.18 -0.2346 -0.0463  0.1883  1013.3312  0.115411 -379.632318 -379.625837 -379.624892 -379.663212  26.100 -1591.082955 -1600.348753 -1608.645049 -1487.596053
34509    gdb_34510              N#CC1=CC2C3OC1C23       4.40128    1.357100    1.197070   5.5781   74.06 -0.2488 -0.0543  0.1946   991.1022  0.102538 -399.517530 -399.511138 -399.510194 -399.548378  25.426 -1531.323390 -1539.756484 -1547.460412 -1434.545187
34510    gdb_34511              N#CC1=NC2C3CN1C23       4.43476    1.434610    1.258040   5.4804   71.67 -0.2561 -0.0705  0.1856   955.4521  0.103273 -395.681377 -395.675050 -395.674106 -395.712148  24.924 -1473.263748 -1481.737002 -1489.440930 -1376.077036
34511    gdb_34512              C#CC1=CC2C3CC2C13       4.97662    1.186760    1.079570   0.8437   88.81 -0.2123 -0.0278  0.1846  1126.9179  0.136837 -347.471393 -347.464470 -347.463526 -347.502504  28.660 -1787.309412 -1798.076211 -1807.559127 -1671.203932
34512    gdb_34513              C#CC1=CC2C3CN2C13       5.09015    1.207750    1.099440   1.6771   84.92 -0.2168 -0.0397  0.1772  1096.5281  0.125114 -363.498435 -363.491618 -363.490674 -363.529487  27.893 -1655.674339 -1665.618474 -1674.508394 -1545.909210
34513    gdb_34514              C#CC1=CC2C3OC2C13       5.16621    1.179810    1.070150   1.3792   80.41 -0.2246 -0.0405  0.1842  1091.8446  0.112113 -383.379864 -383.373064 -383.372120 -383.410945  27.648 -1593.540908 -1602.607158 -1610.904082 -1490.531540
34514    gdb_34515              N#CC1=CC2C3CC2C13       5.01837    1.186820    1.081770   4.7470   81.68 -0.2447 -0.0525  0.1922  1099.3748  0.126841 -363.577192 -363.570680 -363.569736 -363.608117  26.350 -1705.095065 -1715.230591 -1724.120511 -1595.250242
34515    gdb_34516              N#CC1=CC2C3CN2C13       5.13529    1.207270    1.101200   4.6567   77.81 -0.2408 -0.0651  0.1756  1069.7216  0.115045 -379.602546 -379.596127 -379.595183 -379.633411  25.638 -1572.400757 -1581.705460 -1590.002384 -1468.895658
34516    gdb_34517              N#CC1=CC2C3OC2C13       5.21006    1.179650    1.072020   3.2958   73.50 -0.2558 -0.0661  0.1896  1064.6487  0.102003 -399.484291 -399.477886 -399.476942 -399.515194  25.396 -1510.465619 -1518.890555 -1526.594483 -1413.721929
34517    gdb_34518              C#CC1=CC2CC(C1)O2       4.27570    1.188260    1.082000   1.5930   82.71 -0.2283 -0.0297  0.1986  1129.9926  0.136850 -384.646168 -384.638842 -384.637897 -384.677749  29.547 -1760.306445 -1770.819730 -1780.302019 -1644.239870
34518    gdb_34519              C#CC1=CC2CC(C2)C1       4.07680    1.178850    1.070680   0.9459   90.55 -0.2194 -0.0157  0.2037  1173.6399  0.161101 -348.726525 -348.719011 -348.718066 -348.758171  30.933 -1947.064418 -1959.237465 -1969.905746 -1817.923693
34519    gdb_34520              C#CC1=NC2CC(C2)O1       4.41302    1.272080    1.163560   1.8495   77.85 -0.2459 -0.0283  0.2177  1065.8747  0.125586 -400.706489 -400.699446 -400.698502 -400.737805  28.271 -1649.554244 -1659.355934 -1668.245854 -1539.698753
34520    gdb_34521              N#CC1=CC2CC(C1)O2       4.26450    1.194480    1.086510   4.1200   75.95 -0.2590 -0.0542  0.2047  1100.7767  0.126718 -400.751538 -400.744596 -400.743652 -400.782941  27.338 -1677.822897 -1687.687966 -1696.577886 -1568.021999
34521    gdb_34522              N#CC1=CC2CC(C2)C1       4.06414    1.185560    1.075300   4.7525   83.75 -0.2540 -0.0397  0.2143  1143.8815  0.151053 -364.833359 -364.826243 -364.825298 -364.864821  28.675 -1865.499543 -1877.033159 -1887.108443 -1742.620731
34522    gdb_34523              N#CC1=CC2CN(C2)C1       4.19914    1.211040    1.095010   4.3076   80.31 -0.2326 -0.0465  0.1861  1107.9491  0.139320 -380.858315 -380.851337 -380.850392 -380.889671  27.857 -1732.555487 -1743.286518 -1752.768806 -1615.987532
34523    gdb_34524              N#CC1=NC2CC(C2)N1       4.33832    1.252180    1.141910   5.3949   75.35 -0.2425 -0.0437  0.1988  1066.9084  0.127520 -396.931820 -396.924803 -396.923859 -396.963136  27.816 -1630.076364 -1639.893743 -1648.783663 -1519.860683
34524    gdb_34525              N#CC1=NC2CC(C2)O1       4.40873    1.277580    1.167700   5.5990   71.51 -0.2750 -0.0539  0.2211  1038.8608  0.115227 -416.807977 -416.801282 -416.800338 -416.839110  26.285 -1564.634706 -1573.765589 -1582.062513 -1461.041755
34525    gdb_34526               C#CC1=CC2CC1C=C2       3.84627    1.307710    1.231850   0.7458   86.85 -0.2145 -0.0281  0.1864  1058.4812  0.137516 -347.517096 -347.510097 -347.509153 -347.548241  29.164 -1815.988456 -1826.707564 -1836.190480 -1699.904311
34526    gdb_34527               C#CC1=CC2OC1C=C2       3.99171    1.327850    1.248520   1.5975   78.77 -0.2178 -0.0420  0.1759  1016.5520  0.112880 -383.429803 -383.422934 -383.421990 -383.460920  28.027 -1624.878080 -1633.901032 -1642.197956 -1521.891303
34527    gdb_34528               N#CC1=CC2CC1C=C2       3.84729    1.312250    1.237270   4.5928   79.96 -0.2438 -0.0518  0.1920  1031.3784  0.127495 -363.623057 -363.616469 -363.615525 -363.654009  26.858 -1733.875765 -1743.963600 -1752.853520 -1624.047885
34528    gdb_34529               N#CC1=CC2NC1C=C2       3.91731    1.322330    1.247460   3.6864   76.17 -0.2352 -0.0611  0.1742  1008.0459  0.115946 -379.656042 -379.649520 -379.648575 -379.686981  26.285 -1605.969979 -1615.210049 -1623.506345 -1502.511315
34529    gdb_34530               N#CC1=CC2OC1C=C2       3.99853    1.330280    1.252590   4.0751   72.07 -0.2458 -0.0664  0.1794   990.6679  0.102799 -399.534179 -399.527716 -399.526772 -399.565105  25.738 -1541.770788 -1550.159328 -1557.863256 -1445.041530
34530    gdb_34531                C#CC1=CC2CC2CC1       3.80882    1.156940    0.980260   1.2432   92.21 -0.2122 -0.0137  0.1985  1231.7014  0.160709 -348.733696 -348.725751 -348.724807 -348.765854  32.008 -1951.564285 -1963.466876 -1974.135784 -1822.744845
34531    gdb_34532                C#CC1=CC2CC2OC1       4.00094    1.189220    1.008730   1.2549   85.09 -0.2177 -0.0224  0.1953  1172.2333  0.136204 -384.644968 -384.637201 -384.636257 -384.677070  30.682 -1759.553434 -1769.789988 -1779.272904 -1643.813791
34532    gdb_34533                C#CC1=CC2NC2CC1       3.92010    1.164680    0.987160   1.9349   88.46 -0.2174 -0.0203  0.1971  1205.8005  0.149213 -364.774949 -364.767132 -364.766187 -364.807047  31.189 -1828.846743 -1839.940474 -1850.015759 -1706.367026
34533    gdb_34534                C#CC1=CC2OC2CC1       3.97549    1.171570    0.992270   1.6475   84.35 -0.2279 -0.0331  0.1948  1182.5008  0.136421 -384.658873 -384.651150 -384.650206 -384.690945  30.400 -1768.278946 -1778.543111 -1788.026027 -1652.520479
34534    gdb_34535                C#CC1=NC2CC2CO1       4.13361    1.249060    1.057840   2.0269   79.91 -0.2346 -0.0273  0.2073  1121.7911  0.124841 -400.708860 -400.701256 -400.700311 -400.740935  29.388 -1651.042067 -1660.491725 -1669.381018 -1541.662856
34535    gdb_34536                N#CC1=CC2CC2CC1       3.79260    1.164810    0.984910   5.0867   85.36 -0.2441 -0.0370  0.2071  1200.7951  0.150688 -364.841154 -364.833622 -364.832677 -364.873113  29.709 -1870.390976 -1881.663548 -1891.738832 -1747.824036
34536    gdb_34537                N#CC1=CC2CC2NC1       3.92617    1.184150    1.006160   4.7797   82.36 -0.2274 -0.0395  0.1879  1163.2788  0.139306 -380.876476 -380.869085 -380.868141 -380.908303  29.163 -1743.951677 -1754.423548 -1763.906464 -1627.679280
34537    gdb_34538                N#CC1=CC2CC2OC1       3.99374    1.196460    1.013850   4.6712   78.36 -0.2447 -0.0465  0.1982  1141.7461  0.126138 -400.750880 -400.743533 -400.742589 -400.782757  28.408 -1677.409996 -1687.020923 -1695.910843 -1567.906538
34538    gdb_34539                N#CC1=CC2CN2CC1       4.06469    1.143860    0.961080   3.5743   82.20 -0.2379 -0.0482  0.1897  1196.1258  0.138315 -380.869721 -380.862189 -380.861244 -380.901886  28.943 -1739.712854 -1750.096246 -1759.578534 -1623.652555
34539    gdb_34540                N#CC1=CC2NC2CC1       3.90401    1.172930    0.992210   5.5850   81.52 -0.2480 -0.0439  0.2041  1174.8077  0.139152 -380.881729 -380.874320 -380.873376 -380.913623  28.919 -1747.247982 -1757.708557 -1767.191473 -1631.017628
34540    gdb_34541                N#CC1=CC2OC2CC1       3.95947    1.179650    0.997180   4.1707   77.46 -0.2614 -0.0573  0.2041  1151.9928  0.126317 -400.764314 -400.756991 -400.756047 -400.796184  28.160 -1685.839952 -1695.465940 -1704.355860 -1576.332101
34541    gdb_34542                N#CC1=NC2CC2CN1       4.01159    1.237240    1.036660   5.3685   77.24 -0.2335 -0.0398  0.1937  1124.1645  0.127203 -396.938466 -396.930987 -396.930043 -396.970487  28.598 -1634.246789 -1643.774258 -1652.664178 -1524.473502
34542    gdb_34543                N#CC1=NC2CC2CO1       4.11553    1.255330    1.059750   5.8093   73.50 -0.2607 -0.0521  0.2087  1095.1843  0.114481 -416.811135 -416.803871 -416.802927 -416.843052  27.393 -1566.616379 -1575.390210 -1583.687134 -1463.515395
34543    gdb_34544              C#CC1=CC2CC3C1N23       4.36169    1.286490    1.176580   1.6122   82.86 -0.2156 -0.0329  0.1827  1056.2704  0.125569 -363.540293 -363.533412 -363.532468 -363.571422  27.987 -1681.940611 -1691.844585 -1700.734505 -1572.223800
34544    gdb_34545              C#CC1=CC2CC3C2C13       4.19608    1.281400    1.170530   1.1005   87.09 -0.2144 -0.0194  0.1949  1077.6110  0.137140 -347.497137 -347.490160 -347.489216 -347.528283  28.919 -1803.464004 -1814.196917 -1823.679833 -1687.380486
34545    gdb_34546              C#CC1=CC2CN3C2C13       4.30236    1.301820    1.184600   1.5866   83.48 -0.2253 -0.0308  0.1946  1049.0957  0.125357 -363.533121 -363.526249 -363.525305 -363.564212  28.092 -1677.440116 -1687.349738 -1696.239658 -1567.699460
34546    gdb_34547              C#CC1=CC2OC3C2C13       4.38735    1.297980    1.192020   1.5525   79.69 -0.2274 -0.0342  0.1933  1029.9628  0.112664 -383.410867 -383.404101 -383.403157 -383.441888  27.636 -1612.995569 -1622.083155 -1630.380079 -1509.948551
34547    gdb_34548              C#CC1=NC2CC3C2N13       4.31821    1.378630    1.262250   1.8025   78.03 -0.2461 -0.0439  0.2022   995.1298  0.113681 -379.591124 -379.584458 -379.583514 -379.622077  26.884 -1565.233349 -1574.383058 -1582.679982 -1461.783471
34548    gdb_34549              N#CC1=CC2CC3C1N23       4.36484    1.291770    1.181510   4.0272   76.12 -0.2395 -0.0581  0.1814  1028.3401  0.115416 -379.644692 -379.638202 -379.637258 -379.675634  25.779 -1598.847751 -1608.107902 -1616.404826 -1495.390970
34549    gdb_34550              N#CC1=CC2CC3C2C13       4.19762    1.287800    1.176210   4.9283   80.23 -0.2456 -0.0436  0.2021  1048.8893  0.127084 -363.603382 -363.596811 -363.595867 -363.634337  26.643 -1721.529526 -1731.628028 -1740.517948 -1611.703528
34550    gdb_34551              N#CC1=CC2CN3C2C13       4.30714    1.308060    1.190380   4.7411   76.76 -0.2534 -0.0553  0.1981  1020.7325  0.115230 -379.638190 -379.631717 -379.630773 -379.669088  25.857 -1594.767688 -1604.038506 -1612.335430 -1491.283296
34551    gdb_34552              N#CC1=CC2OC3C2C13       4.39382    1.305170    1.197870   4.5243   72.92 -0.2546 -0.0582  0.1964  1001.4879  0.102535 -399.515678 -399.509306 -399.508362 -399.546509  25.403 -1530.161244 -1538.606887 -1546.310815 -1433.372373
34552    gdb_34553              N#CC1=NC2CC3C2N13       4.32642    1.383940    1.266900   5.5302   71.49 -0.2718 -0.0707  0.2010   969.1678  0.103276 -395.692204 -395.685886 -395.684942 -395.722974  24.900 -1480.057788 -1488.536689 -1496.240617 -1382.870449
34553    gdb_34554                C#CC1=CC2CC1CO2       3.76430    1.283660    1.219230   1.2638   82.59 -0.2303 -0.0301  0.2001  1064.2135  0.137547 -384.659524 -384.652404 -384.651460 -384.690921  28.956 -1768.687455 -1779.330007 -1788.812923 -1652.505418
34554    gdb_34555                C#CC1=CC2CCC1C2       3.54970    1.278300    1.206250   0.8572   89.93 -0.2205 -0.0178  0.2027  1109.3183  0.161788 -348.742796 -348.735431 -348.734487 -348.774351  30.428 -1957.274617 -1969.541163 -1980.210071 -1828.076789
34555    gdb_34556                C#CC1=CC2CCC1O2       3.71057    1.296150    1.218510   1.5059   82.24 -0.2307 -0.0280  0.2027  1067.0603  0.137607 -384.663436 -384.656263 -384.655319 -384.694917  29.026 -1771.142270 -1781.751565 -1791.234481 -1655.012944
34556    gdb_34557                C#CC1=CC2COC1C2       3.72832    1.297830    1.223050   1.6830   83.27 -0.2296 -0.0275  0.2021  1065.2199  0.137500 -384.659525 -384.652393 -384.651449 -384.690931  28.984 -1768.688082 -1779.323105 -1788.806021 -1652.511694
34557    gdb_34558                C#CC1=CC2COC1O2       3.89792    1.323840    1.242210   1.6690   75.44 -0.2373 -0.0378  0.1995  1019.8909  0.113320 -420.582755 -420.575836 -420.574892 -420.614069  27.520 -1584.180983 -1593.171932 -1601.468856 -1481.061802
34558    gdb_34559                C#CC1=CC2OCC1O2       3.93384    1.305510    1.236800   1.3408   74.93 -0.2361 -0.0395  0.1966  1020.5428  0.113410 -420.583049 -420.576145 -420.575201 -420.614345  27.482 -1584.365471 -1593.365833 -1601.662757 -1481.234995
34559    gdb_34560                N#CC1=CC2CC1CO2       3.76116    1.288940    1.225680   3.7073   75.94 -0.2604 -0.0550  0.2055  1036.6611  0.127423 -400.764292 -400.757561 -400.756617 -400.795503  26.747 -1685.826146 -1695.823620 -1704.713540 -1575.904767
34560    gdb_34561                N#CC1=CC2CCC1C2       3.54672    1.283200    1.211730   4.6723   83.10 -0.2557 -0.0423  0.2134  1081.8449  0.151729 -364.848974 -364.842007 -364.841063 -364.880345  28.173 -1875.298096 -1886.925211 -1897.001123 -1752.362181
34561    gdb_34562                N#CC1=CC2CCC1N2       3.63307    1.292860    1.219700   3.8136   79.60 -0.2454 -0.0485  0.1969  1057.6703  0.140505 -380.888670 -380.881827 -380.880883 -380.919967  27.430 -1751.603522 -1762.419267 -1771.902183 -1634.998545
34562    gdb_34563                N#CC1=CC2CCC1O2       3.70941    1.299960    1.223540   4.0444   75.61 -0.2668 -0.0535  0.2133  1040.3171  0.127476 -400.768022 -400.761241 -400.760297 -400.799322  26.801 -1688.166755 -1698.132853 -1707.022773 -1578.301224
34563    gdb_34564                N#CC1=CC2COC1C2       3.72694    1.302990    1.229120   5.0791   76.45 -0.2621 -0.0527  0.2094  1037.6579  0.127414 -400.764602 -400.757865 -400.756921 -400.795822  26.741 -1686.020674 -1696.014382 -1704.904302 -1576.104943
34564    gdb_34565                N#CC1=CC2COC1O2       3.89914    1.327650    1.247570   4.4462   68.85 -0.2718 -0.0639  0.2079   993.3003  0.103147 -436.686129 -436.679597 -436.678653 -436.717263  25.314 -1500.444928 -1508.789542 -1516.493470 -1403.590168
34565    gdb_34566                N#CC1=CC2OCC1O2       3.93524    1.309630    1.242560   2.5945   68.53 -0.2696 -0.0652  0.2044   993.7756  0.103233 -436.686386 -436.679867 -436.678923 -436.717499  25.286 -1500.606197 -1508.958970 -1516.662898 -1403.738261
34566    gdb_34567                C#CC1=CC2CCC2C1       4.17470    1.082510    0.986430   0.7713   91.50 -0.2235 -0.0158  0.2077  1248.6064  0.160268 -348.732197 -348.724277 -348.723333 -348.764665  31.373 -1950.623649 -1962.541928 -1973.210836 -1821.998737
34567    gdb_34568                C#CC1=CC2COC2C1       4.38885    1.097670    0.999540   1.5244   84.32 -0.2315 -0.0238  0.2077  1197.1218  0.136498 -384.654569 -384.646957 -384.646013 -384.686760  29.607 -1765.578148 -1775.911966 -1785.394882 -1649.894353
34568    gdb_34569                C#CC1=CC2OCC2C1       4.39816    1.089860    0.989360   1.7942   83.40 -0.2359 -0.0293  0.2066  1202.5083  0.136566 -384.652557 -384.644900 -384.643956 -384.684931  29.587 -1764.315600 -1774.621180 -1784.104096 -1648.746640
34569    gdb_34570                C#CC1=NC2CCC2O1       4.50402    1.170180    1.062630   1.3967   78.20 -0.2430 -0.0317  0.2114  1138.3411  0.124836 -400.717473 -400.709974 -400.709030 -400.749845  28.656 -1656.446802 -1665.962349 -1674.852269 -1547.253961
34570    gdb_34571                N#CC1=CC2CCC2C1       4.15907    1.087400    0.989390   4.6319   84.61 -0.2573 -0.0402  0.2172  1218.8070  0.150179 -364.838298 -364.830769 -364.829825 -364.870575  29.150 -1868.598810 -1879.873264 -1889.949176 -1746.231418
34571    gdb_34572                N#CC1=CC2CCN2C1       4.44569    1.100530    0.999310   4.0368   81.45 -0.2348 -0.0472  0.1876  1187.2510  0.138664 -380.873014 -380.865677 -380.864733 -380.905052  28.135 -1741.779241 -1752.284997 -1761.767913 -1625.639248
34572    gdb_34573                N#CC1=CC2COC2C1       4.37667    1.102880    1.003260   4.3328   77.51 -0.2644 -0.0488  0.2156  1167.0703  0.126354 -400.759618 -400.752389 -400.751444 -400.791625  27.414 -1682.893169 -1692.578143 -1701.467436 -1573.471287
34573    gdb_34574                N#CC1=CC2OCC2C1       4.37510    1.095940    0.993760   3.8511   76.60 -0.2620 -0.0540  0.2080  1172.0578  0.126401 -400.757046 -400.749766 -400.748822 -400.789230  27.426 -1681.279216 -1690.932187 -1699.822107 -1571.968403
34574    gdb_34575                N#CC1=NC2CCC2N1       4.60746    1.134610    1.022690   4.9908   76.14 -0.2420 -0.0481  0.1939  1151.5403  0.126800 -396.939453 -396.932046 -396.931102 -396.971711  28.089 -1634.866140 -1644.438790 -1653.328710 -1525.241573
34575    gdb_34576                N#CC1=NC2CCC2O1       4.50371    1.173570    1.064830   5.0923   71.96 -0.2699 -0.0582  0.2117  1111.4749  0.114430 -416.817425 -416.810269 -416.809324 -416.849598  26.708 -1570.563411 -1579.405012 -1587.701309 -1467.623069
34576    gdb_34577                C#CC1=CC=CC=CC1       3.48611    1.252590    0.993170   0.4540   97.35 -0.2105 -0.0515  0.1590  1183.0107  0.136827 -347.547329 -347.539503 -347.538559 -347.579420  30.896 -1834.959935 -1845.160094 -1854.643010 -1719.469414
34577    gdb_34578                C1C=CC=CC=C1C#N       3.46597    1.261820    0.997760   4.4520   89.24 -0.2374 -0.0727  0.1647  1154.0821  0.126757 -363.653087 -363.645656 -363.644712 -363.685007  28.631 -1752.719861 -1762.278705 -1771.168625 -1643.499409
34578    gdb_34579                C#CC1=CC=CCC=C1       3.61009    1.222300    0.966180   0.9711   96.21 -0.2130 -0.0478  0.1652  1205.1182  0.136605 -347.544435 -347.536558 -347.535614 -347.576536  31.088 -1833.143924 -1843.312080 -1852.794996 -1717.659678
34579    gdb_34580              C1C=CC=C(C=C1)C#N       3.60238    1.230120    0.969770   4.9776   88.54 -0.2394 -0.0694  0.1701  1175.5090  0.126523 -363.650902 -363.643429 -363.642485 -363.682798  28.827 -1751.348754 -1760.881243 -1769.771163 -1642.113242
34580    gdb_34581                 C#CC1=CC=CCCC1       3.43382    1.142360    0.888600   1.1394   99.96 -0.2057 -0.0443  0.1614  1306.2808  0.160229 -348.745589 -348.737126 -348.736182 -348.778939  32.723 -1959.027250 -1970.604791 -1981.273699 -1830.955800
34581    gdb_34582                 C#CC1=CC=CCOC1       3.59581    1.185010    0.922040   1.4048   93.20 -0.2125 -0.0522  0.1603  1237.2275  0.135990 -384.659927 -384.651746 -384.650802 -384.692850  31.168 -1768.940341 -1778.917106 -1788.400022 -1653.715883
34582    gdb_34583               C1CC=CC=C(C1)C#N       3.41523    1.149200    0.891080   5.0589   91.83 -0.2343 -0.0661  0.1682  1276.6026  0.150196 -364.852486 -364.844432 -364.843488 -364.885635  30.438 -1877.501908 -1888.446920 -1898.522832 -1755.681703
34583    gdb_34584               C1C=CC=C(CO1)C#N       3.58134    1.191380    0.925040   5.1665   85.05 -0.2419 -0.0748  0.1671  1207.8857  0.125929 -400.765548 -400.757783 -400.756838 -400.798232  28.892 -1686.614298 -1695.962927 -1704.852219 -1577.617239
34584    gdb_34585              C#CC1=CCC2(C1)CC2       4.32720    0.995850    0.879840   0.6756   91.73 -0.2240 -0.0139  0.2101  1344.3548  0.158952 -348.728377 -348.719983 -348.719039 -348.761626  32.855 -1948.226565 -1959.847404 -1970.516312 -1820.091737
34585    gdb_34586              C#CC1=CCC2(CO2)C1       4.52245    1.003490    0.883460   1.7266   84.48 -0.2314 -0.0203  0.2112  1297.7490  0.134858 -384.654312 -384.646181 -384.645237 -384.687266  31.288 -1765.416878 -1775.425019 -1784.907935 -1650.211873
34586    gdb_34587              C#CC1=NCC2(O1)CC2       4.35020    1.105200    0.954510   1.5379   79.31 -0.2374 -0.0297  0.2077  1221.0490  0.123459 -400.711508 -400.703526 -400.702582 -400.744499  30.224 -1652.703711 -1661.916171 -1670.806091 -1543.899298
34587    gdb_34588              C1CC12CC=C(C2)C#N       4.36186    0.994660    0.880530   4.5295   84.96 -0.2576 -0.0387  0.2189  1315.6050  0.148827 -364.834455 -364.826449 -364.825505 -364.867511  30.647 -1866.187293 -1877.162426 -1887.238338 -1744.308730
34588    gdb_34589              N#CC1=CCC2(CN2)C1       4.48355    0.998020    0.882500   5.1525   81.55 -0.2555 -0.0424  0.2131  1290.7586  0.137563 -380.875811 -380.867963 -380.867019 -380.908709  29.769 -1743.534384 -1753.719483 -1763.202399 -1627.934049
34589    gdb_34590              N#CC1=CCC2(CO2)C1       4.55998    1.002610    0.884400   4.4408   77.79 -0.2679 -0.0455  0.2224  1268.8865  0.124676 -400.759539 -400.751789 -400.750845 -400.792301  29.110 -1682.843596 -1692.201638 -1701.091558 -1573.895483
34590    gdb_34591              N#CC1=NCC2(CC2)N1       4.42093    1.064930    0.932310   5.0680   77.15 -0.2366 -0.0478  0.1888  1230.2465  0.125551 -396.932547 -396.924751 -396.923807 -396.965108  29.508 -1630.532563 -1639.861112 -1648.751032 -1521.098131
34591    gdb_34592              C1CC12CN=C(O2)C#N       4.37053    1.105000    0.955350   5.0960   73.18 -0.2616 -0.0563  0.2054  1194.6543  0.113022 -416.811471 -416.803829 -416.802884 -416.844251  28.292 -1566.827222 -1575.363855 -1583.660151 -1464.267779
34592    gdb_34593                C#CC1=CCC2CC1C2       3.50992    1.297910    1.116290   0.9350   90.26 -0.2198 -0.0173  0.2025  1138.3144  0.160950 -348.726794 -348.719259 -348.718315 -348.758477  30.937 -1947.233218 -1959.393087 -1970.061995 -1818.115711
34593    gdb_34594                C#CC1=CCC2CC1O2       3.64426    1.317390    1.133140   1.7801   82.83 -0.2269 -0.0283  0.1985  1094.3856  0.136810 -384.646906 -384.639563 -384.638619 -384.678499  29.542 -1760.769546 -1771.272164 -1780.755080 -1644.710502
34594    gdb_34595                N#CC1=CCC2CC1C2       3.51010    1.303100    1.120140   4.7403   83.48 -0.2545 -0.0416  0.2129  1110.5977  0.150871 -364.833418 -364.826287 -364.825342 -364.864906  28.692 -1865.536566 -1877.060769 -1887.136054 -1742.674069
34595    gdb_34596                N#CC1=CCC2CC1N2       3.58436    1.314230    1.130210   5.1068   80.01 -0.2425 -0.0449  0.1976  1087.2036  0.139456 -380.867678 -380.860660 -380.859716 -380.899094  28.003 -1738.430853 -1749.136784 -1758.619700 -1621.900549
34596    gdb_34597                N#CC1=CCC2CC1O2       3.64689    1.321750    1.136500   4.7424   76.10 -0.2581 -0.0533  0.2048  1067.3256  0.126693 -400.752365 -400.745421 -400.744477 -400.783761  27.308 -1678.341846 -1688.205660 -1697.095580 -1568.536557
34597    gdb_34598                N#CC1=CCN2CC1C2       3.71450    1.303600    1.129100   3.2707   79.74 -0.2325 -0.0487  0.1838  1082.3621  0.139119 -380.858024 -380.851043 -380.850099 -380.889412  27.836 -1732.372881 -1743.102030 -1752.584946 -1615.825007
34598    gdb_34599                C#CC1=CCC2CC2C1       3.63944    1.174790    0.987930   0.9242   90.28 -0.2235 -0.0112  0.2123  1228.1262  0.160328 -348.732686 -348.724629 -348.723684 -348.765158  32.026 -1950.930501 -1962.762811 -1973.431091 -1822.308099
34599    gdb_34600                C#CC1=CCC2OC2C1       3.82249    1.180900    0.981900   1.8091   82.97 -0.2296 -0.0158  0.2137  1191.3804  0.136125 -384.660178 -384.652357 -384.651413 -384.692512  30.427 -1769.097846 -1779.300514 -1788.783430 -1653.503785
34600    gdb_34601                C#CC1=NCC2CC2O1       4.00353    1.252470    1.038090   1.9668   78.46 -0.2455 -0.0208  0.2247  1134.4916  0.124545 -400.706342 -400.698660 -400.697716 -400.738714  29.495 -1649.462000 -1658.862712 -1667.752632 -1540.269159
34601    gdb_34602                N#CC1=CCC2CC2C1       3.64014    1.179210    0.990060   4.6744   83.70 -0.2583 -0.0350  0.2233  1199.5935  0.150213 -364.839666 -364.832000 -364.831056 -364.871951  29.801 -1869.457243 -1880.645728 -1890.721640 -1747.094870
34602    gdb_34603                N#CC1=CCC2CN2C1       3.69329    1.212980    1.017490   4.2405   80.60 -0.2429 -0.0433  0.1996  1157.7651  0.138259 -380.871735 -380.864166 -380.863222 -380.903994  28.999 -1740.976657 -1751.336831 -1760.819747 -1624.975344
34603    gdb_34604                N#CC1=CCC2NC2C1       3.75630    1.182310    0.984010   5.6503   80.36 -0.2522 -0.0321  0.2201  1182.3384  0.138880 -380.882628 -380.875120 -380.874176 -380.914803  28.935 -1747.812113 -1758.210565 -1767.693481 -1631.758088
34604    gdb_34605                N#CC1=CCC2OC2C1       3.82020    1.186810    0.985970   4.5404   76.48 -0.2664 -0.0404  0.2260  1161.4980  0.125989 -400.766364 -400.758934 -400.757990 -400.798510  28.214 -1687.126345 -1696.685190 -1705.575110 -1577.791687
34605    gdb_34606                N#CC1=CCN2CC2C1       3.81993    1.182950    1.006540   3.1875   80.24 -0.2434 -0.0431  0.2003  1166.3864  0.138246 -380.871485 -380.863928 -380.862984 -380.903763  28.958 -1740.819780 -1751.187484 -1760.670400 -1624.830389
34606    gdb_34607                N#CC1=NCC2CC2N1       3.88773    1.239440    1.031730   5.3727   76.26 -0.2416 -0.0362  0.2054  1129.4761  0.127003 -396.937012 -396.929513 -396.928569 -396.969149  28.654 -1633.334391 -1642.849310 -1651.739230 -1523.633895
34607    gdb_34608                N#CC1=NCC2CC2O1       4.01228    1.255710    1.039140   5.7516   72.28 -0.2717 -0.0459  0.2258  1108.3061  0.114187 -416.808717 -416.801390 -416.800446 -416.840888  27.495 -1565.099062 -1573.833360 -1582.130284 -1462.157466
34608    gdb_34609                C#CC1=CCC2CCC12       3.01290    1.397750    1.061860   0.7713   90.18 -0.2237 -0.0144  0.2093  1158.8732  0.160272 -348.732167 -348.724258 -348.723314 -348.764573  31.354 -1950.604824 -1962.530005 -1973.198913 -1821.941006
34609    gdb_34610                C#CC1=CCC2COC12       3.16405    1.404010    1.067820   2.2174   83.23 -0.2326 -0.0240  0.2086  1120.4845  0.136522 -384.652290 -384.644616 -384.643672 -384.684633  29.601 -1764.148055 -1774.442967 -1783.925883 -1648.559642
34610    gdb_34611                C#CC1=CCC2OCC12       3.27123    1.367130    1.061830   1.2575   83.08 -0.2320 -0.0223  0.2097  1121.1942  0.136446 -384.654689 -384.647052 -384.646107 -384.686905  29.620 -1765.653449 -1775.971579 -1785.453868 -1649.985342
34611    gdb_34612                N#CC1=CCC2CCC12       3.02452    1.397200    1.062930   4.5628   83.61 -0.2576 -0.0389  0.2187  1134.0372  0.150168 -364.838442 -364.830919 -364.829975 -364.870682  29.140 -1868.689172 -1879.967391 -1890.043303 -1746.298561
34612    gdb_34613                N#CC1=CCC2COC12       3.17863    1.404020    1.069900   5.7142   76.57 -0.2617 -0.0492  0.2125  1094.9561  0.126391 -400.757380 -400.750090 -400.749146 -400.789564  27.394 -1681.488804 -1691.135500 -1700.025420 -1572.177991
34613    gdb_34614                N#CC1=CCC2OCC12       3.28254    1.368620    1.064530   3.4989   76.61 -0.2645 -0.0474  0.2171  1095.0156  0.126301 -400.759979 -400.752728 -400.751784 -400.792009  27.424 -1683.119700 -1692.790869 -1701.680789 -1573.712251
34614    gdb_34615                N#CC1=CCN2CCC12       3.18058    1.407260    1.074410   3.6896   80.41 -0.2344 -0.0459  0.1885  1104.5281  0.138592 -380.873148 -380.865796 -380.864851 -380.905213  28.145 -1741.863328 -1752.359671 -1761.841959 -1625.740277
34615    gdb_34616                N#CC1=NCC2CCN12       3.14149    1.510530    1.118330   5.3357   75.57 -0.2460 -0.0522  0.1938  1057.4158  0.127026 -396.928726 -396.921422 -396.920478 -396.960886  27.336 -1628.134851 -1637.772135 -1646.662055 -1518.448788
34616    gdb_34617                C#CC1=CCC=CC=C1       3.48897    1.232670    0.983920   0.8788   93.15 -0.2198 -0.0394  0.1804  1196.1479  0.136651 -347.543339 -347.535465 -347.534521 -347.575416  31.096 -1832.456174 -1842.626213 -1852.109129 -1716.956868
34617    gdb_34618              C1C=CC=CC(=C1)C#N       3.47525    1.242530    0.989100   4.6843   86.47 -0.2420 -0.0593  0.1827  1165.6797  0.126565 -363.650203 -363.642732 -363.641787 -363.682081  28.837 -1750.910125 -1760.443869 -1769.333162 -1641.663318
34618    gdb_34619                 C#CC1=CCC=CCC1       3.15517    1.200920    0.940620   0.7213   91.86 -0.2228 -0.0172  0.2057  1265.7122  0.159632 -348.735508 -348.726919 -348.725975 -348.768953  33.052 -1952.701331 -1964.199806 -1974.868714 -1824.689495
34619    gdb_34620                 C#CC1=CCN=COC1       3.45343    1.230610    0.972450   1.6949   80.97 -0.2331 -0.0391  0.1941  1179.3040  0.124411 -400.713293 -400.705089 -400.704145 -400.746529  30.390 -1653.823815 -1662.896967 -1671.786887 -1545.173142
34620    gdb_34621                 C#CC1=NCC=CCO1       3.57982    1.253530    0.958730   1.7739   81.48 -0.2427 -0.0287  0.2140  1188.7095  0.123608 -400.707715 -400.699405 -400.698461 -400.741437  30.598 -1650.323570 -1659.330206 -1668.220126 -1541.977866
34621    gdb_34622               C1CC(=CCC=C1)C#N       3.25890    1.172320    0.897720   4.5337   86.07 -0.2520 -0.0380  0.2140  1270.5633  0.149550 -364.842747 -364.834510 -364.833566 -364.876443  30.772 -1871.390598 -1882.220776 -1892.296688 -1749.913641
34622    gdb_34623               C1C=C(COC=N1)C#N       3.56350    1.200870    0.924740   2.7880   75.46 -0.2678 -0.0549  0.2130  1185.2231  0.113927 -416.818621 -416.810716 -416.809772 -416.851923  28.318 -1571.313911 -1579.685509 -1587.982433 -1469.082028
34623    gdb_34624               C1C=CCN=C(N1)C#N       3.44351    1.229730    0.922370   5.1574   79.52 -0.2480 -0.0337  0.2143  1208.1645  0.126155 -396.937808 -396.929642 -396.928697 -396.971108  29.730 -1633.833888 -1642.930259 -1651.819551 -1524.863185
34624    gdb_34625               C1C=CCOC(=N1)C#N       3.57573    1.250850    0.950030   5.6408   75.32 -0.2684 -0.0494  0.2190  1170.0504  0.113324 -416.811020 -416.803076 -416.802132 -416.844225  28.602 -1566.544216 -1574.891340 -1583.188264 -1464.251463
34625    gdb_34626                C#CC1=CCCC12CC2       2.34429    1.659170    1.072050   0.6470   91.23 -0.2159 -0.0143  0.2017  1150.9614  0.159131 -348.730655 -348.722238 -348.721294 -348.763632  32.939 -1949.656030 -1961.262437 -1971.931345 -1821.350520
34626    gdb_34627                C#CC1=CCCC11CN1       2.39879    1.672260    1.077520   1.2975   88.00 -0.2222 -0.0227  0.1995  1125.9338  0.147981 -364.774216 -364.765907 -364.764963 -364.807464  31.960 -1828.386778 -1839.171776 -1849.247688 -1706.628697
34627    gdb_34628                C#CC1=CCCC11CO1       2.40536    1.677760    1.076140   1.9742   83.97 -0.2318 -0.0244  0.2073  1113.7115  0.135048 -384.655366 -384.647137 -384.646192 -384.688516  31.308 -1766.078272 -1776.024918 -1785.507206 -1650.996259
34628    gdb_34629                C#CC1=CCOC12CC2       2.45490    1.683230    1.093120   1.1356   84.68 -0.2134 -0.0254  0.1880  1099.9948  0.134479 -384.648571 -384.640315 -384.639370 -384.681607  31.638 -1761.814349 -1771.744051 -1781.226340 -1646.660800
34629    gdb_34630            C1CC2(CC2)C(=C1)C#N       2.32778    1.677270    1.075840   4.3684   84.93 -0.2436 -0.0381  0.2055  1126.2370  0.148981 -364.836587 -364.828535 -364.827591 -364.869452  30.742 -1867.525142 -1878.471409 -1888.547321 -1745.526725
34630    gdb_34631                N#CC1=CCCC11CN1       2.38013    1.690240    1.082080   3.6236   81.86 -0.2447 -0.0469  0.1977  1101.2166  0.137739 -380.879211 -380.871272 -380.870327 -380.912230  29.820 -1745.667915 -1755.795910 -1765.278198 -1630.143508
34631    gdb_34632                N#CC1=CCCC11CO1       2.39369    1.695240    1.081060   4.9417   77.67 -0.2650 -0.0491  0.2159  1088.2406  0.124873 -400.760352 -400.752500 -400.751556 -400.793308  29.126 -1683.353761 -1692.647797 -1701.537717 -1574.527385
34632    gdb_34633              C1CC12C(=CCO2)C#N       2.43896    1.698200    1.096190   3.1456   78.69 -0.2338 -0.0505  0.1833  1076.1303  0.124249 -400.752662 -400.744758 -400.743814 -400.785633  29.470 -1678.528217 -1687.789622 -1696.679542 -1569.711253
34633    gdb_34634                C#CC1=CCCC2CC12       2.98043    1.361330    1.004350   1.0199   90.68 -0.2200 -0.0137  0.2063  1197.2646  0.160339 -348.729502 -348.721410 -348.720466 -348.761980  32.128 -1948.932512 -1960.742859 -1971.411767 -1820.313875
34634    gdb_34635                C#CC1=CCCC2NC12       3.06401    1.360270    1.005800   1.8181   87.33 -0.2240 -0.0181  0.2060  1178.6802  0.148978 -364.769975 -364.762011 -364.761067 -364.802421  31.279 -1825.725513 -1836.727001 -1846.802913 -1703.464169
34635    gdb_34636                C#CC1=CCCC2OC12       3.14217    1.355440    1.008810   2.2678   83.31 -0.2308 -0.0283  0.2025  1161.2806  0.136144 -384.652913 -384.645011 -384.644066 -384.685411  30.551 -1764.538993 -1774.690833 -1784.173122 -1649.047844
34636    gdb_34637                C#CC1=CCOC2CC12       3.20915    1.359080    1.020120   0.8566   83.63 -0.2277 -0.0234  0.2043  1146.1765  0.135910 -384.644119 -384.636259 -384.635315 -384.676413  30.685 -1759.020679 -1769.198875 -1778.681791 -1643.401518
34637    gdb_34638                N#CC1=CCCC2CC12       2.97264    1.368730    1.007530   4.7896   84.09 -0.2526 -0.0375  0.2151  1169.7348  0.150252 -364.836626 -364.828929 -364.827985 -364.868925  29.882 -1867.549615 -1878.718648 -1888.794560 -1745.196028
34638    gdb_34639                N#CC1=CCCC2NC12       3.06233    1.365820    1.008550   5.1520   80.68 -0.2562 -0.0420  0.2142  1151.4966  0.138868 -380.876671 -380.869098 -380.868153 -380.908950  29.040 -1744.074042 -1754.431705 -1763.913994 -1628.085278
34639    gdb_34640                N#CC1=CCCC2OC12       3.14311    1.358800    1.010420   5.4072   76.67 -0.2657 -0.0529  0.2128  1135.1636  0.125982 -400.758490 -400.750964 -400.750020 -400.790866  28.338 -1682.185339 -1691.683943 -1700.573863 -1572.995008
34640    gdb_34641                N#CC1=CCCN2CC12       3.07615    1.388940    1.026120   3.9690   80.96 -0.2390 -0.0459  0.1930  1135.1840  0.138241 -380.868959 -380.861395 -380.860450 -380.901146  29.012 -1739.234692 -1749.598003 -1759.080292 -1623.188198
34641    gdb_34642                N#CC1=CCOC2CC12       3.20127    1.365980    1.023110   3.5387   77.25 -0.2589 -0.0478  0.2111  1118.9326  0.125754 -400.749931 -400.742465 -400.741521 -400.782037  28.469 -1676.814490 -1686.350744 -1695.240664 -1567.454731
34642    gdb_34643                N#CC1=NCCC2CN12       3.31004    1.391960    1.086860   6.1245   76.21 -0.2576 -0.0574  0.2002  1088.8352  0.126485 -396.919575 -396.912154 -396.911210 -396.951588  28.200 -1622.392517 -1631.956381 -1640.846301 -1512.614210
34643    gdb_34644                 C#CC1=CCCC=CC1       3.32587    1.171780    0.912430   0.9330   92.10 -0.2220 -0.0115  0.2106  1284.9007  0.159620 -348.734300 -348.725744 -348.724800 -348.767602  33.070 -1951.943301 -1963.462483 -1974.131391 -1823.841731
34644    gdb_34645                 C#CC1=CCOC=NC1       3.50581    1.204260    0.971560   1.9822   80.77 -0.2361 -0.0413  0.1948  1183.7988  0.124449 -400.713223 -400.705047 -400.704103 -400.746321  30.400 -1653.779889 -1662.870612 -1671.760532 -1545.042620
34645    gdb_34646                 C#CC1=NCCN=CN1       3.67077    1.229750    0.961830   2.4708   81.71 -0.2372 -0.0384  0.1988  1182.6795  0.125745 -396.905856 -396.897823 -396.896879 -396.938530  30.285 -1613.783721 -1622.963550 -1631.853470 -1504.420197
34646    gdb_34647               C1CC=C(CC=C1)C#N       3.31222    1.179400    0.915940   4.6795   85.39 -0.2568 -0.0352  0.2216  1254.6307  0.149543 -364.841748 -364.833596 -364.832652 -364.874833  30.816 -1870.763716 -1881.647232 -1891.723144 -1748.903351
34647    gdb_34648               C1C=C(CN=CO1)C#N       3.57783    1.185230    0.915080   3.7251   75.53 -0.2672 -0.0526  0.2145  1193.9085  0.113838 -416.818199 -416.810223 -416.809279 -416.851574  28.435 -1571.049103 -1579.376147 -1587.673071 -1468.863027
34648    gdb_34649               C1CN=C(NC=C1)C#N       3.51483    1.230450    0.950960   4.8079   80.13 -0.2276 -0.0476  0.1800  1188.9290  0.126900 -396.952220 -396.944301 -396.943357 -396.984922  29.544 -1642.877548 -1652.128913 -1661.018833 -1533.531595
34649    gdb_34650               C1CN=C(NC=N1)C#N       3.65756    1.236010    0.962780   2.8510   75.54 -0.2583 -0.0616  0.1966  1155.9010  0.115293 -413.008128 -413.000425 -412.999481 -413.040635  28.347 -1529.356150 -1537.853877 -1546.150801 -1426.265206
34650    gdb_34651                 C#CC1=CCCCC=C1       3.32406    1.152390    0.893310   1.4125   94.82 -0.2116 -0.0365  0.1750  1309.8858  0.160076 -348.741987 -348.733505 -348.732561 -348.775379  32.831 -1956.766962 -1968.332581 -1979.001489 -1828.721868
34651    gdb_34652                 C#CC1=CCOCC=C1       3.60097    1.160310    0.918380   1.1658   87.80 -0.2196 -0.0454  0.1742  1247.0416  0.135787 -384.656084 -384.647887 -384.646943 -384.688978  31.292 -1766.528824 -1776.495549 -1785.978465 -1651.286168
34652    gdb_34653               C1CC=CC(=CC1)C#N       3.31091    1.160580    0.893560   5.2259   88.16 -0.2369 -0.0583  0.1786  1280.8915  0.149952 -364.849569 -364.841473 -364.840529 -364.882891  30.594 -1875.671464 -1886.590121 -1896.666033 -1753.959819
34653    gdb_34654               C1C=CC(=CCO1)C#N       3.58211    1.169250    0.916930   4.5121   81.22 -0.2452 -0.0678  0.1773  1219.3035  0.125597 -400.762391 -400.754556 -400.753611 -400.795319  29.082 -1684.633252 -1693.937955 -1702.827248 -1575.789306
34654    gdb_34655                  C#CC1=CCCCCC1       3.06166    1.136010    0.898420   1.0210   94.31 -0.2202 -0.0160  0.2043  1342.7478  0.183584 -349.946315 -349.937510 -349.936566 -349.979623  34.497 -2084.642001 -2097.782040 -2109.636940 -1943.173235
34655    gdb_34656                  C#CC1=CCCCOC1       3.22680    1.162160    0.904670   1.6608   87.87 -0.2269 -0.0237  0.2033  1293.8112  0.159612 -385.861504 -385.852938 -385.851994 -385.894888  32.854 -1895.089103 -1906.601383 -1917.270291 -1766.782965
34656    gdb_34657                  C#CC1=CCCOCC1       3.30650    1.135430    0.897290   0.5842   87.57 -0.2239 -0.0212  0.2028  1295.8354  0.159630 -385.864310 -385.855768 -385.854824 -385.897501  32.883 -1896.849893 -1908.377233 -1919.046141 -1768.422646
34657    gdb_34658                  C#CC1=CCOCCC1       3.30846    1.134150    0.897680   1.1506   87.30 -0.2287 -0.0259  0.2029  1297.4319  0.159611 -385.861199 -385.852646 -385.851702 -385.894541  32.831 -1894.897712 -1906.418150 -1917.087058 -1766.565219
34658    gdb_34659                  C#CC1=CCOCOC1       3.45734    1.169800    0.905630   1.8747   80.42 -0.2360 -0.0272  0.2088  1245.1463  0.135722 -421.783988 -421.775644 -421.774700 -421.817473  31.113 -1710.113882 -1719.987736 -1729.470652 -1594.986061
34659    gdb_34660                  C#CC1=NCCCCO1       3.41461    1.209920    0.950740   2.1428   83.11 -0.2460 -0.0304  0.2156  1236.1729  0.147992 -401.921828 -401.913425 -401.912481 -401.955012  31.850 -1784.338784 -1795.064168 -1805.140080 -1662.284519
34660    gdb_34661                  C#CC1=NCCOCO1       3.67948    1.215200    0.957290   1.2547   75.94 -0.2502 -0.0350  0.2152  1185.9966  0.124415 -437.846703 -437.838676 -437.837732 -437.879517  29.994 -1600.863938 -1610.047532 -1618.937452 -1491.692432
34661    gdb_34662                C1CCC=C(CC1)C#N       3.05636    1.139740    0.896800   4.7903   87.59 -0.2563 -0.0397  0.2166  1316.4312  0.173509 -366.053801 -366.045367 -366.044422 -366.087055  32.246 -2003.486262 -2015.969926 -2027.231203 -1868.360984
34662    gdb_34663                C1CC=C(COC1)C#N       3.21748    1.167280    0.905090   5.0932   81.14 -0.2632 -0.0474  0.2157  1265.8602  0.149503 -401.968010 -401.959828 -401.958884 -402.001273  30.621 -1813.318405 -1824.182468 -1834.258380 -1691.313713
34663    gdb_34664                C1COCCC(=C1)C#N       3.29592    1.141190    0.897410   3.7210   80.98 -0.2548 -0.0449  0.2099  1267.8861  0.149525 -401.971140 -401.962984 -401.962040 -402.004195  30.642 -1815.282508 -1826.162887 -1836.238799 -1693.147294
34664    gdb_34665                C1CC(=CCOC1)C#N       3.29517    1.137500    0.887580   3.9932   80.92 -0.2652 -0.0461  0.2191  1276.9637  0.149367 -401.967848 -401.959611 -401.958666 -402.001429  30.653 -1813.216748 -1824.046299 -1834.121583 -1691.411604
34665    gdb_34666                C1C=C(COCO1)C#N       3.43971    1.177170    0.908400   3.7415   74.04 -0.2722 -0.0511  0.2211  1215.3936  0.125541 -437.889342 -437.881400 -437.880456 -437.922477  28.933 -1627.620294 -1636.857227 -1645.747147 -1518.650219
34666    gdb_34667                C1CCN=C(NC1)C#N       3.33042    1.183760    0.914890   5.4077   80.97 -0.2493 -0.0380  0.2114  1254.6518  0.150556 -398.151817 -398.143570 -398.142626 -398.184973  30.878 -1767.783842 -1778.606490 -1788.682402 -1645.351816
34667    gdb_34668                C1CCOC(=NC1)C#N       3.40160    1.207820    0.939400   5.9046   76.92 -0.2711 -0.0514  0.2197  1219.2324  0.137603 -418.025235 -418.017137 -418.016193 -418.058401  29.887 -1700.623436 -1710.651030 -1720.133946 -1584.935249
34668    gdb_34669                C1COCOC(=N1)C#N       3.65313    1.220070    0.954260   4.9488   69.81 -0.2759 -0.0570  0.2188  1162.6988  0.114043 -453.949113 -453.941421 -453.940476 -453.981776  28.021 -1516.522963 -1525.027593 -1533.323889 -1413.634077
34669    gdb_34670               C#CC1C(C#C)C1C#C       1.68774    1.687640    1.274880   0.6392   83.35 -0.2443  0.0128  0.2571  1096.4160  0.108617 -346.233579 -346.224432 -346.223488 -346.267350  34.234 -1638.421606 -1646.015720 -1654.312644 -1537.356262
34670    gdb_34671               C#CC1C(C#C)C1C#N       1.71419    1.700730    1.291530   3.8151   78.12 -0.2624 -0.0053  0.2571  1066.7353  0.098380 -362.339219 -362.330452 -362.329507 -362.372838  32.029 -1556.107486 -1563.050873 -1570.754173 -1461.324134
34671    gdb_34672               C#CC1C(C#N)C1C#N       1.73810    1.707890    1.296690   5.8011   73.03 -0.2848 -0.0247  0.2601  1042.2939  0.088043 -378.441807 -378.433393 -378.432449 -378.475269  29.954 -1471.878208 -1478.153925 -1485.264857 -1383.373711
34672    gdb_34673               N#CC1C(C#N)C1C#N       1.73233    1.731910    1.288050   7.6956   68.06 -0.3311 -0.0453  0.2858  1024.2982  0.077584 -394.541069 -394.532981 -394.532037 -394.574379  28.009 -1385.561835 -1391.152940 -1397.670876 -1303.339331
34673    gdb_34674               C#CC1C2C1C1CC2C1       4.98879    1.074090    1.071330   1.1733   86.78 -0.2397  0.0490  0.2887  1188.6058  0.161149 -348.680855 -348.673686 -348.672741 -348.712154  30.129 -1918.406082 -1930.795620 -1941.463900 -1789.047612
34674    gdb_34675               C#CC1C2C1C1CC2O1       5.30901    1.089610    1.087100   1.9627   79.20 -0.2447  0.0451  0.2898  1141.2360  0.136754 -384.605619 -384.598632 -384.597687 -384.636841  28.767 -1734.861582 -1745.587593 -1755.069882 -1618.569732
34675    gdb_34676             C#CC1C2C3CC(C3)N12       3.73317    1.435480    1.300680   1.3746   82.70 -0.2245  0.0281  0.2526  1016.3049  0.149447 -364.711149 -364.704193 -364.703249 -364.742240  29.107 -1788.811668 -1800.445685 -1810.521597 -1665.700050
34676    gdb_34677               N#CC1C2C1C1CC2C1       4.98781    1.078820    1.076050   4.7406   80.90 -0.2799  0.0287  0.3086  1157.6113  0.151013 -364.789308 -364.782533 -364.781589 -364.820421  27.909 -1837.857144 -1849.604740 -1859.680652 -1714.759331
34677    gdb_34678               N#CC1C2C1C1CC2O1       5.30823    1.095130    1.092650   4.6374   73.46 -0.2761  0.0245  0.3006  1109.9326  0.126590 -400.713791 -400.707197 -400.706253 -400.744821  26.555 -1654.136314 -1664.219756 -1673.109676 -1544.101356
34678    gdb_34679               N#CC1C2C1N1CC2C1       5.14968    1.104760    1.098460   4.5631   77.05 -0.2466  0.0213  0.2679  1120.4863  0.139237 -380.810502 -380.803854 -380.802910 -380.841523  27.101 -1702.552399 -1713.490508 -1722.973424 -1585.774229
34679    gdb_34680             N#CC1C2C3CC(C3)N12       3.72363    1.463650    1.322600   3.6838   76.81 -0.2509  0.0065  0.2574   982.5489  0.139193 -380.818358 -380.811767 -380.810822 -380.849278  27.002 -1707.482109 -1718.455987 -1727.938275 -1590.640561
34680    gdb_34681               C#CC1C2C1C1CCC21       4.31730    1.078310    1.072770   1.1001   86.00 -0.2402  0.0496  0.2898  1203.0998  0.159621 -348.664774 -348.657125 -348.656181 -348.696617  31.241 -1908.315110 -1920.403443 -1931.072351 -1779.298004
34681    gdb_34682               C#CC1C2C1C1OCC21       4.54472    1.102060    1.090960   1.9218   78.59 -0.2455  0.0393  0.2848  1148.2353  0.135859 -384.587440 -384.580083 -384.579138 -384.619110  29.446 -1723.454096 -1733.947929 -1743.430218 -1607.443370
34682    gdb_34683               C#CC1C2C3CCC3N12       2.63080    1.795840    1.396410   1.5410   80.81 -0.2203  0.0278  0.2481   976.3833  0.148025 -364.692691 -364.685257 -364.684313 -364.724155  30.336 -1777.229107 -1788.563175 -1798.639087 -1654.351550
34683    gdb_34684               C#CC1C2C3OCC3N12       2.75289    1.861350    1.442440   0.6480   73.87 -0.2327  0.0234  0.2561   922.7463  0.124144 -400.613166 -400.606013 -400.605068 -400.644502  28.517 -1590.993221 -1600.725886 -1609.615178 -1481.150281
34684    gdb_34685               N#CC1C2C1C1CCC21       4.30196    1.085010    1.078390   4.6560   80.22 -0.2643  0.0295  0.2938  1171.6477  0.149482 -364.772986 -364.765733 -364.764789 -364.804636  29.021 -1827.614942 -1839.062589 -1849.138501 -1704.854102
34685    gdb_34686               N#CC1C2C1C1OCC21       4.52561    1.110780    1.098490   4.5182   72.92 -0.2689  0.0194  0.2884  1115.9137  0.125705 -400.694985 -400.688026 -400.687081 -400.726455  27.227 -1642.335380 -1652.189781 -1661.079074 -1532.576526
34686    gdb_34687               N#CC1C2C1N1CCC21       4.53303    1.101940    1.094390   4.1880   77.48 -0.2364  0.0210  0.2574  1138.5880  0.137965 -380.809138 -380.802066 -380.801122 -380.840637  27.999 -1701.696476 -1712.368522 -1721.851438 -1585.218256
34687    gdb_34688               N#CC1C2C3CCC3N12       2.63104    1.845960    1.426670   3.4110   75.25 -0.2437  0.0070  0.2507   942.8457  0.137653 -380.800062 -380.792966 -380.792022 -380.831385  28.299 -1696.001205 -1706.658190 -1716.141106 -1579.412543
34688    gdb_34689               N#CC1C2C3OCC3N12       2.76423    1.919310    1.480080   4.0480   68.40 -0.2561  0.0024  0.2585   887.5244  0.113852 -416.719810 -416.713014 -416.712070 -416.750957  26.451 -1509.309120 -1518.376625 -1526.673549 -1405.724954
34689    gdb_34690             C#CC1C2C3C2C2C3C12       3.98593    1.478580    1.358140   0.8577   79.68 -0.2220  0.0593  0.2813   971.3070  0.137108 -347.471837 -347.465154 -347.464209 -347.502728  28.081 -1787.588026 -1798.505427 -1807.987716 -1671.344494
34690    gdb_34691             C#CC1C2C3C2C2C3N12       4.05540    1.533460    1.405740   1.8854   75.97 -0.2299  0.0473  0.2772   934.4533  0.125275 -363.511584 -363.505037 -363.504093 -363.542372  27.161 -1663.925455 -1674.039017 -1682.928937 -1553.994663
34691    gdb_34692             C#CC1C2C3C2N2C3C12       4.08965    1.490650    1.374820   1.3682   75.65 -0.2308  0.0489  0.2797   947.0144  0.125510 -363.513377 -363.506809 -363.505865 -363.544234  27.089 -1665.050578 -1675.150963 -1684.040883 -1555.163085
34692    gdb_34693             N#CC1C2C3C2C2C3C12       3.99154    1.492900    1.368520   4.2969   74.33 -0.2409  0.0400  0.2809   943.0649  0.126906 -363.581008 -363.574703 -363.573759 -363.611711  25.935 -1707.489640 -1717.755059 -1726.644979 -1597.505510
34693    gdb_34694             N#CC1C2C3C2C2C3N12       4.06313    1.548110    1.416440   4.7928   70.69 -0.2489  0.0269  0.2758   907.0829  0.114997 -379.618989 -379.612807 -379.611863 -379.649590  25.074 -1582.718888 -1592.172311 -1600.469235 -1479.048126
34694    gdb_34695             N#CC1C2C3C2N2C3C12       4.09395    1.505960    1.386180   2.9365   70.46 -0.2475  0.0286  0.2762   918.7337  0.115244 -379.621146 -379.614948 -379.614004 -379.651814  24.984 -1584.072424 -1593.515807 -1601.812731 -1480.443706
34695    gdb_34696             C#CC1C2C3C4C1C2N34       4.21488    1.467590    1.402530   1.3903   75.80 -0.2341  0.0404  0.2745   939.8207  0.125447 -363.487634 -363.481128 -363.480184 -363.518469  26.742 -1648.896614 -1659.035905 -1667.925825 -1538.995315
34696    gdb_34697             C#CC1C2C3C4C2C1N34       5.17994    1.325050    1.312210   1.5453   76.90 -0.2346  0.0423  0.2769   978.4085  0.125174 -363.483190 -363.476658 -363.475714 -363.513970  26.918 -1646.107964 -1656.230939 -1665.120859 -1536.172152
34697    gdb_34698             C#CC1C2C3C4C3C2C14       4.12225    1.467540    1.395750   0.8272   80.39 -0.2382  0.0499  0.2880   959.5174  0.136869 -347.443693 -347.437061 -347.436117 -347.474555  27.794 -1769.927413 -1780.876817 -1790.359733 -1653.665683
34698    gdb_34699             C#CC1C2C3C4C3N1C24       4.21785    1.528300    1.453090   1.7534   76.58 -0.2249  0.0321  0.2570   918.9203  0.125103 -363.475359 -363.468855 -363.467911 -363.506101  26.927 -1641.193941 -1651.334487 -1660.224407 -1531.234284
34699    gdb_34700             C#CC1C2C3C4C3N2C14       4.24578    1.480940    1.410930   1.4969   76.32 -0.2297  0.0411  0.2708   936.3197  0.125361 -363.481740 -363.475227 -363.474283 -363.512568  26.803 -1645.198076 -1655.332974 -1664.222894 -1535.292385
34700    gdb_34701             N#CC1C2C3C4C1C2N34       4.23016    1.478810    1.415470   2.9645   70.50 -0.2514  0.0190  0.2704   912.1199  0.115220 -379.595178 -379.589042 -379.588098 -379.625831  24.630 -1567.777271 -1577.259559 -1585.556483 -1464.139139
34701    gdb_34702             N#CC1C2C3C4C2C1N34       5.18897    1.333250    1.319180   3.3817   71.48 -0.2512  0.0216  0.2728   950.8314  0.114945 -379.590819 -379.584660 -379.583716 -379.621414  24.793 -1565.041959 -1574.509815 -1582.806739 -1461.367432
34702    gdb_34703             N#CC1C2C3C4C3C2C14       4.13520    1.479850    1.409380   4.2441   74.93 -0.2600  0.0293  0.2893   931.2535  0.126715 -363.552672 -363.546419 -363.545475 -363.583353  25.632 -1689.708545 -1700.006595 -1708.896515 -1579.710609
34703    gdb_34704             N#CC1C2C3C4C3N1C24       4.22974    1.542250    1.468040   4.3195   71.16 -0.2440  0.0101  0.2542   891.3316  0.114827 -379.582107 -379.575965 -379.575020 -379.612675  24.843 -1559.575101 -1569.053624 -1577.349921 -1455.883631
34704    gdb_34705             N#CC1C2C3C4C3N2C14       4.25849    1.492890    1.424170   2.8702   71.04 -0.2470  0.0195  0.2665   908.5344  0.115115 -379.589238 -379.583092 -379.582148 -379.619889  24.698 -1564.049867 -1573.525881 -1581.822805 -1460.410481
34705    gdb_34706              C#CC1C2C3C1N=CN23       4.52009    1.397040    1.247820   1.4228   74.30 -0.2441 -0.0182  0.2259   978.2226  0.113696 -379.585349 -379.578661 -379.577717 -379.616322  26.847 -1561.609485 -1570.745388 -1579.042312 -1458.172156
34706    gdb_34707              C#CC1C2C3C=CC1C23       3.12421    1.635440    1.453440   0.8199   81.18 -0.2224  0.0123  0.2347   950.8258  0.136965 -347.487314 -347.480361 -347.479417 -347.518421  28.831 -1797.299983 -1808.047957 -1817.530873 -1681.191992
34707    gdb_34708              C#CC1C2C3C=CC1N23       3.21397    1.637300    1.449700   1.2307   77.00 -0.2204 -0.0036  0.2168   933.4806  0.125451 -363.530788 -363.523935 -363.522991 -363.561891  27.868 -1675.976138 -1685.897682 -1694.787602 -1566.243011
34708    gdb_34709              C#CC1C2C3N=CN1C23       3.39097    1.700240    1.510200   1.8551   73.11 -0.2345 -0.0123  0.2222   890.0620  0.113563 -379.572990 -379.566306 -379.565361 -379.603923  26.914 -1553.854101 -1562.992515 -1571.288811 -1450.391672
34709    gdb_34710              C#CC1C2C=CC3C2N13       3.13341    1.701950    1.515200   1.6429   77.73 -0.2305 -0.0029  0.2276   913.1050  0.125139 -363.523374 -363.516524 -363.515580 -363.554385  28.030 -1671.323786 -1681.247213 -1690.137133 -1561.532929
34710    gdb_34711              N#CC1C2C3C1N=CN23       4.51516    1.407350    1.255780   2.7671   68.85 -0.2689 -0.0356  0.2333   950.3573  0.103419 -395.691563 -395.685248 -395.684304 -395.722345  24.728 -1479.655554 -1488.136338 -1495.840266 -1382.475746
34711    gdb_34712              N#CC1C2C3C=CC1C23       3.13148    1.660700    1.473480   4.2405   75.77 -0.2401 -0.0034  0.2367   921.0933  0.126812 -363.596445 -363.589872 -363.588928 -363.627364  26.668 -1717.176496 -1727.273743 -1736.163663 -1607.327908
34712    gdb_34713              N#CC1C2C3C=CC1N23       3.21809    1.663470    1.470310   2.3203   71.80 -0.2378 -0.0198  0.2180   903.6324  0.115236 -379.638541 -379.632060 -379.631116 -379.669457  25.744 -1594.987943 -1604.253741 -1612.550665 -1491.514847
34713    gdb_34714              N#CC1C2C3N=CN1C23       3.40455    1.719580    1.525290   4.4160   67.79 -0.2557 -0.0303  0.2253   863.6230  0.103184 -395.677609 -395.671281 -395.670337 -395.708354  24.876 -1470.899294 -1479.371920 -1487.075848 -1373.696267
34714    gdb_34715              N#CC1C2C=CC3C2N13       3.14152    1.729430    1.536100   4.2687   72.35 -0.2494 -0.0197  0.2296   884.2162  0.114868 -379.630403 -379.623915 -379.622971 -379.661232  25.945 -1589.881275 -1599.142681 -1607.439605 -1486.353585
34715    gdb_34716              C#CC1C2C3C=CC2C13       5.21777    1.230200    1.127210   0.6722   83.20 -0.2234  0.0013  0.2246  1080.5518  0.136625 -347.461036 -347.454147 -347.453202 -347.492060  28.643 -1780.810301 -1791.598436 -1801.080724 -1664.650228
34716    gdb_34717              C#CC1C2C3C=CC2N13       5.35108    1.266500    1.161190   1.7915   79.83 -0.2223 -0.0127  0.2096  1044.0063  0.124838 -363.488431 -363.481642 -363.480698 -363.519356  27.929 -1649.396739 -1659.358444 -1668.248364 -1539.551916
34717    gdb_34718              N#CC1C2C3C=CC2C13       5.22871    1.239070    1.135560   4.1975   77.60 -0.2402 -0.0135  0.2266  1050.1241  0.126456 -363.569591 -363.563080 -363.562135 -363.600437  26.475 -1700.325369 -1710.461522 -1719.350815 -1590.430973
34718    gdb_34719              N#CC1C2C3C=CC2N13       5.35885    1.276040    1.169920   4.6348   74.21 -0.2407 -0.0286  0.2121  1014.3030  0.114561 -379.594986 -379.588559 -379.587614 -379.625738  25.837 -1567.656789 -1576.956472 -1585.252769 -1464.080781
34719    gdb_34720               C#CC1C2C3CC1CC23       3.53233    1.424890    1.395630   0.7610   83.36 -0.2498  0.0557  0.3055  1011.0243  0.162069 -348.735328 -348.728365 -348.727421 -348.766391  29.416 -1952.588380 -1965.107184 -1975.776092 -1823.081817
34720    gdb_34721               C#CC1C2C3CC1CN23       3.63448    1.439700    1.416270   1.2500   79.60 -0.2383  0.0478  0.2861   983.7638  0.150439 -364.774629 -364.767795 -364.766851 -364.805626  28.468 -1828.645940 -1840.356513 -1850.432425 -1705.475336
34721    gdb_34722               C#CC1C2C3CC1OC23       3.66749    1.443250    1.422370   1.1019   75.75 -0.2331  0.0491  0.2821   965.9774  0.137938 -384.652180 -384.645468 -384.644524 -384.683101  27.940 -1764.079029 -1774.977605 -1784.460521 -1647.598298
34722    gdb_34723               C#CC1C2C3OC1OC23       3.88728    1.471450    1.447010   1.6160   68.29 -0.2420  0.0445  0.2865   924.0352  0.113756 -420.571327 -420.564856 -420.563912 -420.602158  26.363 -1577.009811 -1586.281884 -1594.578808 -1473.587542
34723    gdb_34724             C#CC1C2CC3C(C2)N13       3.59994    1.468960    1.437140   1.9266   79.81 -0.2413  0.0454  0.2867   977.0623  0.150248 -364.774125 -364.767295 -364.766351 -364.805081  28.526 -1828.329675 -1840.042758 -1850.118670 -1705.133343
34724    gdb_34725               N#CC1C2C3CC1CC23       3.53249    1.439730    1.408810   4.2187   77.89 -0.2820  0.0364  0.3184   982.2033  0.151853 -364.844465 -364.837866 -364.836922 -364.875366  27.291 -1872.468658 -1884.326696 -1894.402608 -1749.237813
34725    gdb_34726               N#CC1C2C3CC1CN23       3.63516    1.455090    1.430230   2.9959   74.29 -0.2574  0.0279  0.2853   955.0477  0.140192 -380.882639 -380.876170 -380.875225 -380.913468  26.358 -1747.819015 -1758.869449 -1768.351737 -1630.920364
34726    gdb_34727               N#CC1C2C3CC1OC23       3.66694    1.458860    1.436510   3.1898   70.50 -0.2552  0.0289  0.2840   937.3200  0.127634 -400.760168 -400.753810 -400.752866 -400.790934  25.853 -1683.238299 -1693.469833 -1702.359753 -1573.037679
34727    gdb_34728               N#CC1C2C3CN1CC23       3.65812    1.491310    1.445640   4.5941   74.04 -0.2616  0.0214  0.2829   945.8304  0.140254 -380.871554 -380.865133 -380.864189 -380.902281  26.402 -1740.863078 -1751.943632 -1761.426548 -1623.900421
34728    gdb_34729               N#CC1C2C3OC1OC23       3.89148    1.486800    1.460030   3.9565   63.18 -0.2674  0.0230  0.2904   896.0682  0.103431 -436.678401 -436.672289 -436.671345 -436.709052  24.290 -1495.595538 -1504.203706 -1511.907634 -1398.437692
34729    gdb_34730             N#CC1C2CC3C(C2)N13       3.60095    1.484800    1.451590   4.7981   74.37 -0.2615  0.0254  0.2869   948.6582  0.139982 -380.881516 -380.875045 -380.874101 -380.912304  26.443 -1747.114323 -1758.163501 -1767.646417 -1630.189943
34730    gdb_34731              C#CC1C2C3CC=C1C23       3.39477    1.517520    1.317470   1.0787   84.70 -0.2135 -0.0375  0.1760   997.6731  0.135694 -347.415273 -347.408121 -347.407177 -347.446574  29.326 -1752.093607 -1762.716707 -1772.199623 -1636.107353
34731    gdb_34732              C#CC1C2C3CN=C1N23       3.64938    1.520090    1.314070   2.1974   76.24 -0.2435 -0.0530  0.1904   964.6674  0.112624 -379.525639 -379.518763 -379.517818 -379.556824  27.348 -1524.140922 -1533.158854 -1541.455151 -1420.836626
34732    gdb_34733              C#CC1C2C3N2CC=C13       3.52400    1.528390    1.348540   0.5548   80.75 -0.2169 -0.0525  0.1645   966.5309  0.123710 -363.445406 -363.438339 -363.437395 -363.476647  28.663 -1622.398164 -1632.185422 -1641.075342 -1512.751634
34733    gdb_34734              C#CC1N2C3CC=C1C23       3.36799    1.584700    1.377430   1.0904   81.32 -0.2149 -0.0438  0.1711   956.4443  0.123834 -363.448703 -363.441607 -363.440662 -363.479960  28.668 -1624.467061 -1634.236121 -1643.125414 -1514.830571
34734    gdb_34735              N#CC1C2C3CC=C1C23       3.39402    1.542580    1.336180   3.9872   78.94 -0.2317 -0.0563  0.1754   966.0248  0.125479 -363.522779 -363.515998 -363.515053 -363.553905  27.193 -1670.950418 -1680.917143 -1689.806436 -1561.231724
34735    gdb_34736              N#CC1C2C3CN=C1N23       3.64639    1.544180    1.333540   4.0157   70.63 -0.2637 -0.0739  0.1898   933.0887  0.102318 -395.629999 -395.623484 -395.622540 -395.660990  25.302 -1441.023590 -1449.378873 -1457.082801 -1343.974931
34736    gdb_34737              N#CC1C2C3N2CC=C13       3.52480    1.553880    1.367760   3.0183   75.05 -0.2348 -0.0717  0.1631   935.2240  0.113444 -379.551852 -379.545154 -379.544210 -379.582917  26.548 -1540.589816 -1549.719444 -1558.016368 -1437.210218
34737    gdb_34738              N#CC1N2C3CC=C1C23       3.36566    1.614020    1.398530   3.7979   75.67 -0.2341 -0.0637  0.1704   925.1969  0.113498 -379.553942 -379.547205 -379.546261 -379.585022  26.605 -1541.901310 -1551.006465 -1559.303389 -1438.531125
34738    gdb_34739               C#CC1C2C3CCC1C23       2.85853    1.618970    1.442520   0.7836   83.29 -0.2475  0.0481  0.2956   991.8536  0.161145 -348.704280 -348.696968 -348.696024 -348.735738  30.162 -1933.105480 -1945.405284 -1956.074192 -1803.846784
34739    gdb_34740               C#CC1C2C3CCN1C23       2.97209    1.670820    1.493050   1.3369   79.93 -0.2221  0.0296  0.2517   952.7249  0.149404 -364.733815 -364.726698 -364.725754 -364.765047  29.261 -1803.034787 -1814.567775 -1824.643687 -1680.011648
34740    gdb_34741               C#CC1C2C3COC1C23       3.00375    1.654160    1.466170   1.8359   76.42 -0.2357  0.0444  0.2802   946.8165  0.137086 -384.623272 -384.616214 -384.615269 -384.654588  28.577 -1745.938998 -1756.620457 -1766.102745 -1629.706134
34741    gdb_34742               C#CC1C2C3OCC1C23       3.02547    1.650180    1.468740   1.8254   76.35 -0.2275  0.0428  0.2703   945.4759  0.136996 -384.619983 -384.612947 -384.612003 -384.651289  28.543 -1743.875121 -1754.570385 -1764.053301 -1627.635982
34742    gdb_34743               C#CC1C2CCC3C2N13       2.88246    1.673260    1.495490   1.8871   79.77 -0.2261  0.0305  0.2566   956.3394  0.149392 -364.740039 -364.732870 -364.731926 -364.771334  29.319 -1806.940403 -1818.440761 -1828.516673 -1683.956797
34743    gdb_34744               C#CC1C2OCC3C2N13       3.02513    1.706890    1.516060   0.8769   72.94 -0.2337  0.0255  0.2591   913.1506  0.125273 -400.657109 -400.650190 -400.649246 -400.688280  27.732 -1618.567849 -1628.447351 -1637.337271 -1508.621370
34744    gdb_34745               N#CC1C2C3C1CCN23       4.01134    1.331140    1.192030   3.7780   75.69 -0.2581  0.0276  0.2857  1042.9421  0.139033 -380.849439 -380.842605 -380.841661 -380.880724  27.160 -1726.985717 -1737.807109 -1747.290025 -1610.373209
34745    gdb_34746               N#CC1C2C3CCC1C23       2.86124    1.645230    1.463980   4.1742   77.79 -0.2747  0.0280  0.3027   961.7945  0.150977 -364.813371 -364.806424 -364.805480 -364.844676  28.025 -1852.956893 -1864.596558 -1874.672470 -1729.979562
34746    gdb_34747               N#CC1C2C3CCC1N23       2.92790    1.658180    1.469340   2.2696   73.94 -0.2563  0.0178  0.2741   940.6104  0.139388 -380.857241 -380.850375 -380.849431 -380.888562  27.138 -1731.881542 -1742.682854 -1752.165770 -1615.291625
34747    gdb_34748               N#CC1C2C3CCN1C23       2.97322    1.700960    1.517760   3.7902   74.43 -0.2434  0.0086  0.2520   922.6051  0.139123 -380.840835 -380.834066 -380.833122 -380.871914  27.193 -1721.586629 -1732.448810 -1741.931726 -1604.844855
34748    gdb_34749               N#CC1C2C3COC1C23       3.00947    1.677420    1.485960   4.8586   71.02 -0.2581  0.0234  0.2815   918.1362  0.126876 -400.731606 -400.724909 -400.723965 -400.762760  26.466 -1665.315387 -1675.334196 -1684.224116 -1555.358240
34749    gdb_34750               N#CC1C2C3OCC1C23       3.03469    1.674870    1.490050   5.0191   70.92 -0.2453  0.0220  0.2673   916.1304  0.126757 -400.728040 -400.721363 -400.720418 -400.759183  26.444 -1663.077690 -1673.109049 -1681.998341 -1553.113640
34750    gdb_34751               N#CC1C2CCC3C2N13       2.88464    1.702460    1.518850   4.2803   74.28 -0.2477  0.0092  0.2569   926.6692  0.139089 -380.847132 -380.840310 -380.839366 -380.878275  27.262 -1725.538053 -1736.366976 -1745.849892 -1608.836440
34751    gdb_34752               N#CC1C2NCC3C2N13       2.96506    1.717760    1.528710   5.2285   70.91 -0.2454  0.0109  0.2563   904.5471  0.127733 -396.883215 -396.876513 -396.875569 -396.914268  26.636 -1599.576289 -1609.591333 -1618.481253 -1489.195574
34752    gdb_34753               N#CC1C2OCC3C2N13       3.02933    1.734300    1.538870   4.2487   67.55 -0.2566  0.0032  0.2598   884.4188  0.114939 -416.763164 -416.756590 -416.755645 -416.794177  25.696 -1536.514145 -1545.720957 -1554.017253 -1432.845893
34753    gdb_34754               C#CC1C2C3CCC2C13       4.79202    1.186140    1.083890   0.8776   85.88 -0.2509  0.0498  0.3006  1149.6567  0.160972 -348.688461 -348.681218 -348.680274 -348.719905  29.799 -1923.178916 -1935.522018 -1946.190926 -1793.911434
34754    gdb_34755               C#CC1C2C3COC2C13       5.10109    1.192810    1.099800   0.8403   78.05 -0.2389  0.0462  0.2852  1097.4066  0.136893 -384.607595 -384.600643 -384.599699 -384.638817  28.280 -1736.101540 -1746.849514 -1756.332430 -1619.809689
34755    gdb_34756               N#CC1C2C3CCC2C13       4.79856    1.194840    1.091770   4.3749   80.22 -0.3001  0.0298  0.3299  1118.3347  0.150820 -364.797341 -364.790472 -364.789528 -364.828609  27.647 -1842.897924 -1854.586534 -1864.662446 -1719.897375
34756    gdb_34757               N#CC1C2C3CCC2N13       4.91265    1.230550    1.125160   4.6742   76.96 -0.2509  0.0094  0.2603  1080.7441  0.138840 -380.823675 -380.816881 -380.815937 -380.854851  27.065 -1710.818575 -1721.665068 -1731.147984 -1594.137669
34757    gdb_34758               N#CC1C2C3CCN2C13       4.90831    1.222090    1.113330   3.7210   76.66 -0.2549  0.0225  0.2773  1085.7888  0.138834 -380.827017 -380.820262 -380.819317 -380.858184  26.979 -1712.915710 -1723.786676 -1733.268964 -1596.229156
34758    gdb_34759               N#CC1C2C3COC2C13       5.10656    1.202340    1.108470   2.7093   72.64 -0.2575  0.0260  0.2834  1065.9405  0.126710 -400.715690 -400.709112 -400.708167 -400.746737  26.137 -1655.327954 -1665.421436 -1674.310729 -1545.303663
34759    gdb_34760               C#CC1C2C=CC1C=C2       3.40144    1.486480    1.435230   0.6182   81.59 -0.2251 -0.0127  0.2124   972.5717  0.137088 -347.504211 -347.497220 -347.496276 -347.535186  29.337 -1807.903002 -1818.627131 -1828.110047 -1691.712181
34760    gdb_34761               N#CC1C2C=CC1C=C2       3.41033    1.503770    1.453640   4.1368   75.96 -0.2421 -0.0299  0.2122   942.9868  0.126895 -363.612972 -363.606351 -363.605407 -363.643763  27.201 -1727.547337 -1737.614464 -1746.504384 -1617.618428
34761    gdb_34762              C#CC1C2C(CN12)C#C       3.93166    1.082950    0.998820   1.2660   81.67 -0.2364  0.0231  0.2595  1199.7205  0.122591 -363.489587 -363.481357 -363.480413 -363.522335  31.671 -1650.122139 -1659.179604 -1668.069524 -1541.421265
34762    gdb_34763              C#CC1C2C(CN12)C#N       3.90188    1.092570    1.005120   3.8337   76.10 -0.2552  0.0082  0.2634  1168.1639  0.112368 -379.596300 -379.588455 -379.587511 -379.628851  29.510 -1568.481336 -1576.891211 -1585.188135 -1466.034216
34763    gdb_34764              C#CC1C2CC(C#C)C12       2.11839    1.793940    1.193890   1.2059   83.05 -0.2399  0.0399  0.2798  1068.5960  0.134406 -347.451707 -347.443347 -347.442403 -347.484453  32.565 -1774.956270 -1784.821339 -1794.304255 -1659.876767
34764    gdb_34765              C#CC1C2CC(C#C)N12       2.14837    1.889200    1.241310   1.6206   79.88 -0.2331  0.0178  0.2508  1024.6860  0.122480 -363.485779 -363.477536 -363.476591 -363.518360  31.785 -1647.732585 -1656.781892 -1665.671185 -1538.926917
34765    gdb_34766              C#CC1C2CC(C#N)C12       2.14301    1.838370    1.220900   4.4004   77.84 -0.2556  0.0250  0.2806  1031.2252  0.124269 -363.560508 -363.552537 -363.551593 -363.593058  30.363 -1694.625705 -1703.845695 -1712.735615 -1585.800584
34766    gdb_34767              C#CC1C2CC(C#N)N12       2.19336    1.923530    1.269630   4.0695   74.61 -0.2517  0.0001  0.2518   988.1921  0.112245 -379.592708 -379.584841 -379.583897 -379.625087  29.645 -1566.227323 -1574.623394 -1582.920318 -1463.672273
34767    gdb_34768              C#CC1C2NC(C#N)C12       2.16077    1.851340    1.214940   5.0596   74.57 -0.2406  0.0126  0.2533  1017.8575  0.112411 -379.588051 -379.580147 -379.579203 -379.620591  29.920 -1563.305014 -1571.677867 -1579.974791 -1460.850992
34768    gdb_34769              C#CC1C2OC(C#C)C12       2.15217    1.867960    1.207310   1.8557   76.12 -0.2358  0.0157  0.2515  1026.4213  0.109960 -383.362750 -383.354612 -383.353668 -383.395401  31.057 -1582.801719 -1591.028362 -1599.325286 -1480.777540
34769    gdb_34770              C#CC1C2OC(C#N)C12       2.17156    1.927280    1.237310   4.4071   70.94 -0.2539 -0.0059  0.2481   988.1686  0.099646 -399.467763 -399.459987 -399.459043 -399.500222  28.975 -1500.094150 -1507.658771 -1515.362699 -1404.326864
34770    gdb_34771              C#CC1CC2C(C#N)C12       2.14185    1.833400    1.217630   4.3559   77.90 -0.2621  0.0229  0.2850  1034.6665  0.124174 -363.559702 -363.551702 -363.550757 -363.592318  30.401 -1694.119933 -1703.321725 -1712.211017 -1585.336228
34771    gdb_34772              C#CC1CC2C(C#N)N12       2.18137    1.927640    1.268090   3.1912   74.77 -0.2569 -0.0006  0.2563   990.7023  0.112192 -379.591779 -379.583893 -379.582949 -379.624210  29.667 -1565.644368 -1574.028515 -1582.325439 -1463.121947
34772    gdb_34773              C#CC1CN2C(C#N)C12       2.21866    1.834420    1.229040   3.2242   74.18 -0.2619  0.0063  0.2682  1008.5912  0.112437 -379.592773 -379.584915 -379.583971 -379.625260  29.540 -1566.268112 -1574.669830 -1582.966754 -1463.780832
34773    gdb_34774              C#CC1NC2C(C#N)C12       2.17231    1.829960    1.209420   5.4441   74.73 -0.2420  0.0212  0.2632  1022.5865  0.112429 -379.589168 -379.581261 -379.580316 -379.621756  29.880 -1564.005942 -1572.376912 -1580.673208 -1461.582040
34774    gdb_34775              C#CC1OC2C(C#N)C12       2.16971    1.918440    1.232330   4.6734   71.09 -0.2625  0.0027  0.2652   991.7636  0.099739 -399.470085 -399.462321 -399.461377 -399.502566  28.895 -1501.551226 -1509.123377 -1516.827305 -1405.797745
34775    gdb_34776              N#CC1C2C(CN12)C#N       3.96995    1.098830    1.014690   2.1976   70.56 -0.2823 -0.0139  0.2684  1137.5300  0.101966 -395.699492 -395.691973 -395.691029 -395.731916  27.511 -1484.631073 -1492.356337 -1500.060264 -1388.481634
34776    gdb_34777              N#CC1C2CC(C#N)C12       2.17105    1.829440    1.227350   7.1878   72.81 -0.3023  0.0072  0.3095  1010.1214  0.113942 -379.665293 -379.657653 -379.656709 -379.697753  28.310 -1611.775064 -1620.313579 -1628.610503 -1509.270842
34777    gdb_34778              N#CC1C2CC(C#N)N12       2.20822    1.933850    1.281810   6.2370   69.62 -0.2806 -0.0191  0.2614   965.0694  0.101834 -395.694955 -395.687409 -395.686465 -395.727231  27.655 -1481.784065 -1489.492385 -1497.196313 -1385.541755
34778    gdb_34779              N#CC1C2NC(C#N)C12       2.20518    1.819230    1.215480   8.0776   69.64 -0.2624 -0.0006  0.2618   999.8952  0.102077 -395.693159 -395.685595 -395.684650 -395.725588  27.884 -1480.657059 -1488.354084 -1496.057385 -1384.510757
34779    gdb_34780              N#CC1C2OC(C#N)C12       2.20213    1.915250    1.242450   7.3137   66.05 -0.2878 -0.0206  0.2672   967.6871  0.089345 -415.571467 -415.564042 -415.563098 -415.603790  26.908 -1416.565172 -1423.460868 -1430.571800 -1327.089919
34780    gdb_34781              C#CC12CC(C1)C2C#N       2.29223    1.597300    1.115830   4.0035   81.09 -0.2748  0.0070  0.2818  1093.9853  0.124587 -363.544430 -363.536720 -363.535776 -363.576667  29.951 -1684.536615 -1693.920385 -1702.810305 -1575.515084
34781    gdb_34782              C#CC12CC(N1)C2C#N       2.33027    1.615390    1.125190   5.3558   77.83 -0.2617 -0.0005  0.2613  1072.5438  0.112813 -379.574031 -379.566386 -379.565442 -379.606249  29.340 -1554.507338 -1563.042715 -1571.339639 -1451.851258
34782    gdb_34783              C#CC12CC(O1)C2C#N       2.34302    1.653930    1.140920   4.8332   73.79 -0.2680 -0.0119  0.2561  1047.7546  0.099467 -399.450510 -399.442856 -399.441912 -399.482768  29.045 -1489.267737 -1496.908914 -1504.612842 -1393.374322
34783    gdb_34784              C#CC12CN(C1)C2C#N       2.35977    1.585240    1.113230   4.2054   77.12 -0.2683 -0.0077  0.2606  1077.4486  0.112770 -379.563480 -379.555864 -379.554920 -379.595688  29.191 -1547.886490 -1556.440066 -1564.736990 -1445.224136
34784    gdb_34785              C#CC1C2CC1(C2)C#C       2.27393    1.586760    1.106670   0.6615   86.75 -0.2497  0.0252  0.2749  1122.3602  0.134773 -347.437211 -347.429126 -347.428181 -347.469629  32.110 -1765.859899 -1775.897533 -1785.379822 -1650.574573
34785    gdb_34786              C#CC1C2CC1(C2)C#N       2.29273    1.590490    1.113460   4.1122   80.92 -0.2725  0.0068  0.2792  1095.9837  0.124617 -363.543300 -363.535584 -363.534640 -363.575547  29.945 -1683.827530 -1693.207535 -1702.097455 -1574.812274
34786    gdb_34787              C#CC1C2CC1(N2)C#N       2.37989    1.549000    1.109970   4.1536   77.43 -0.2666 -0.0028  0.2638  1081.9899  0.112838 -379.573270 -379.565606 -379.564662 -379.605531  29.378 -1554.029804 -1562.553258 -1570.850182 -1451.400707
34787    gdb_34788              C#CC1C2CC1(O2)C#C       2.44482    1.516520    1.103850   1.6151   79.15 -0.2470  0.0067  0.2538  1094.5494  0.109905 -383.346069 -383.338086 -383.337142 -383.378482  31.081 -1572.334241 -1580.658148 -1588.955072 -1470.160716
34788    gdb_34789              C#CC1C2CC1(O2)C#N       2.46857    1.517700    1.109740   4.3474   73.37 -0.2698 -0.0152  0.2546  1069.2530  0.099581 -399.448109 -399.440478 -399.439534 -399.480352  29.014 -1487.761088 -1495.416698 -1503.120626 -1391.858260
34789    gdb_34790              C#CC1N2CC1(C2)C#C       2.33967    1.575440    1.104090   1.4760   82.77 -0.2453  0.0130  0.2583  1105.4157  0.123108 -363.458625 -363.450659 -363.449715 -363.490997  31.251 -1630.693206 -1639.916333 -1648.806253 -1521.756388
34790    gdb_34791              C#CC1N2CC1(C2)C#N       2.35575    1.578500    1.109890   2.2071   77.16 -0.2633 -0.0052  0.2581  1079.6523  0.112779 -379.563460 -379.555826 -379.554881 -379.595694  29.219 -1547.873940 -1556.416220 -1564.712517 -1445.227901
34791    gdb_34792              N#CC1C2CC1(C2)C#N       2.32616    1.588450    1.119910   5.4689   75.34 -0.3201 -0.0123  0.3078  1069.9689  0.114316 -379.648114 -379.640749 -379.639804 -379.680182  27.903 -1600.995087 -1609.706167 -1618.002464 -1498.244881
34792    gdb_34793              N#CC1C2CC1(N2)C#N       2.41093    1.549080    1.116420   4.3340   71.95 -0.2886 -0.0224  0.2662  1055.8611  0.102457 -395.676964 -395.669641 -395.668697 -395.709049  27.385 -1470.494550 -1478.342806 -1486.046734 -1374.132386
34793    gdb_34794              N#CC1C2CC1(O2)C#N       2.49779    1.520450    1.117060   3.8334   68.00 -0.2933 -0.0333  0.2600  1042.4555  0.089112 -415.551127 -415.543821 -415.542877 -415.583212  27.070 -1403.801639 -1410.772009 -1417.882941 -1314.177038
34794    gdb_34795              N#CC1N2CC1(C2)C#N       2.38991    1.577200    1.116630   4.0493   71.58 -0.2874 -0.0268  0.2606  1053.8829  0.102409 -395.665741 -395.658453 -395.657508 -395.697784  27.223 -1463.452017 -1471.322235 -1479.025535 -1367.063497
34795    gdb_34796               C#CC1C2CC1C1CC21       4.02934    1.284180    1.214250   0.8866   85.00 -0.2484  0.0531  0.3015  1084.1103  0.161061 -348.677756 -348.670616 -348.669672 -348.708894  30.259 -1916.461432 -1928.869167 -1939.538075 -1787.001932
34796    gdb_34797               C#CC1C2CC1C1OC21       4.06376    1.315700    1.241290   1.8958   77.11 -0.2511  0.0461  0.2971  1032.6922  0.136815 -384.603612 -384.596710 -384.595766 -384.634651  28.669 -1733.602172 -1744.381521 -1753.864437 -1617.195487
34797    gdb_34798               C#CC1C2CC1N1CC21       4.18820    1.299820    1.231570   1.0164   82.08 -0.2280  0.0472  0.2752  1054.2007  0.149283 -364.715140 -364.708123 -364.707179 -364.746201  29.414 -1791.316057 -1802.911796 -1812.987708 -1668.185613
34798    gdb_34799               C#CC1C2NC1C1OC21       4.13144    1.320780    1.240630   1.9216   73.68 -0.2400  0.0428  0.2828  1017.7189  0.125316 -400.637975 -400.631150 -400.630206 -400.669006  27.993 -1606.561092 -1616.499580 -1625.389500 -1496.526761
34799    gdb_34800               C#CC1C2OC1C1CC21       4.24737    1.295280    1.223930   1.9405   77.32 -0.2492  0.0459  0.2951  1048.7929  0.136681 -384.594266 -384.587262 -384.586318 -384.625394  28.992 -1727.737472 -1738.452816 -1747.935732 -1611.386636
34800    gdb_34801               C#CC1C2OC1C1NC21       4.24477    1.319280    1.241220   2.2705   74.01 -0.2378  0.0461  0.2839  1020.0980  0.125049 -400.635163 -400.628289 -400.627344 -400.666234  28.221 -1604.796537 -1614.704276 -1623.593569 -1494.787306
34801    gdb_34802               C#CC1C2OC1C1OC21       4.26409    1.327150    1.248830   0.5810   69.56 -0.2469  0.0356  0.2825   998.8818  0.112287 -420.516356 -420.509582 -420.508637 -420.547391  27.451 -1542.515013 -1551.596951 -1559.893248 -1439.220757
34802    gdb_34803               N#CC1C2CC1C1CC21       4.03399    1.295020    1.224820   4.3766   79.37 -0.2725  0.0333  0.3057  1053.7102  0.150870 -364.786684 -364.779915 -364.778971 -364.817649  28.104 -1836.210561 -1847.961922 -1858.037834 -1713.019876
34803    gdb_34804               N#CC1C2CC1C1NC21       4.03977    1.320740    1.244820   5.4879   76.01 -0.2474  0.0348  0.2822  1023.6608  0.139314 -380.829595 -380.822966 -380.822022 -380.860496  27.290 -1714.533428 -1725.483460 -1734.966376 -1597.679957
34804    gdb_34805               N#CC1C2CC1C1OC21       4.06423    1.328190    1.252860   4.1715   71.59 -0.2771  0.0258  0.3030  1002.3610  0.126584 -400.711936 -400.705402 -400.704458 -400.742804  26.524 -1652.972285 -1663.093378 -1671.983298 -1542.835671
34805    gdb_34806               N#CC1C2CC1N1CC21       4.19239    1.310720    1.242180   3.5484   76.54 -0.2497  0.0270  0.2767  1024.1765  0.139069 -380.823319 -380.816673 -380.815729 -380.854206  27.268 -1710.595182 -1721.534546 -1731.017462 -1593.732925
34806    gdb_34807               N#CC1C2CN1C1CC21       4.16301    1.327620    1.259830   4.8035   75.87 -0.2470  0.0161  0.2632  1019.4373  0.138869 -380.806293 -380.799646 -380.798702 -380.837147  27.395 -1699.911213 -1710.849950 -1720.332866 -1583.028249
34807    gdb_34808               N#CC1C2NC1C1CC21       4.13357    1.298910    1.226400   5.7002   75.88 -0.2514  0.0329  0.2843  1037.4081  0.139496 -380.823389 -380.816711 -380.815767 -380.854328  27.381 -1710.639107 -1721.558391 -1731.041307 -1593.809482
34808    gdb_34809               N#CC1C2NC1C1NC21       4.12460    1.325210    1.245310   6.6687   72.66 -0.2568  0.0330  0.2898  1008.0178  0.127863 -396.865360 -396.858823 -396.857879 -396.896233  26.575 -1588.372116 -1598.490699 -1607.380619 -1477.878449
34809    gdb_34810               N#CC1C2NC1C1OC21       4.14518    1.332380    1.252550   5.1501   68.19 -0.2572  0.0221  0.2793   987.2117  0.115087 -416.746190 -416.739739 -416.738794 -416.777034  25.854 -1525.862807 -1535.146803 -1543.443099 -1422.088506
34810    gdb_34811               N#CC1C2OC1C1CC21       4.26129    1.305680    1.235010   5.1394   71.86 -0.2687  0.0246  0.2934  1018.5718  0.126441 -400.702058 -400.695424 -400.694480 -400.733001  26.867 -1646.773751 -1656.832093 -1665.722013 -1536.684200
34811    gdb_34812               N#CC1C2OC1C1NC21       4.25090    1.331630    1.253260   5.8243   68.57 -0.2589  0.0250  0.2839   989.5767  0.114819 -416.743313 -416.736818 -416.735874 -416.774191  26.065 -1524.057464 -1533.313849 -1541.610773 -1420.304498
34812    gdb_34813               N#CC1C2OC1C1OC21       4.27012    1.339110    1.260500   4.1195   64.21 -0.2679  0.0139  0.2818   968.9214  0.102011 -436.623357 -436.616951 -436.616007 -436.654207  25.334 -1461.054933 -1469.478613 -1477.182541 -1364.021961
34813    gdb_34814               C#CC1C2CC1C21CC1       4.79450    1.084670    1.000690   0.6968   87.95 -0.2524  0.0467  0.2991  1226.2585  0.158923 -348.647947 -348.640068 -348.639123 -348.679953  31.983 -1897.756016 -1909.700022 -1920.368303 -1768.841194
34814    gdb_34815               C#CC1C2CC1C21CO1       5.11851    1.081640    1.006920   1.2677   79.81 -0.2522  0.0418  0.2940  1179.5250  0.135173 -384.573715 -384.566132 -384.565187 -384.605522  30.249 -1714.841535 -1725.193551 -1734.675839 -1598.916777
34815    gdb_34816               C#CC1C2CN1C21CC1       4.94651    1.119030    1.034900   1.6934   84.67 -0.2348  0.0266  0.2614  1182.1403  0.147047 -364.673424 -364.665667 -364.664722 -364.705291  31.270 -1765.138891 -1776.270274 -1786.345558 -1642.514220
34816    gdb_34817               C#CC1C2NC1C21NC1       5.00916    1.090190    1.006060   2.0902   80.83 -0.2412  0.0436  0.2848  1185.6571  0.136296 -380.721414 -380.713766 -380.712821 -380.753327  30.358 -1646.648877 -1656.959477 -1666.441766 -1530.430445
34817    gdb_34818               C#CC1C2NC1C21CO1       5.31450    1.076040    1.003330   2.0471   76.59 -0.2447  0.0424  0.2871  1168.7344  0.123602 -400.603867 -400.596326 -400.595382 -400.635714  29.606 -1585.158015 -1594.647206 -1603.537126 -1475.635732
34818    gdb_34819               C#CC1C2OC1C21CC1       5.08418    1.082940    1.000890   2.0708   80.61 -0.2406  0.0393  0.2798  1198.7336  0.134125 -384.555206 -384.547380 -384.546436 -384.587298  30.961 -1703.226971 -1713.426502 -1722.909418 -1587.481053
34819    gdb_34820               C#CC1C2OC1C21NC1       5.15320    1.092730    1.009540   1.7047   76.82 -0.2499  0.0360  0.2858  1169.6806  0.122963 -400.596768 -400.589116 -400.588172 -400.628744  30.014 -1580.703329 -1590.122866 -1599.012786 -1471.261994
34820    gdb_34821               C#CC1C2OC1C21OC1       5.21073    1.099030    1.015140   0.6628   72.83 -0.2572  0.0335  0.2906  1147.4921  0.110287 -420.480058 -420.472515 -420.471570 -420.511993  29.231 -1519.737692 -1528.337075 -1536.633372 -1417.008193
34821    gdb_34822               N#CC1C2CC1C21CC1       4.80615    1.090360    1.006270   4.2893   82.13 -0.2873  0.0266  0.3140  1195.0614  0.148723 -364.756519 -364.749004 -364.748060 -364.788361  29.853 -1817.281752 -1828.564991 -1838.640903 -1694.641393
34822    gdb_34823               N#CC1C2CC1C21CN1       4.97595    1.090030    1.010730   3.8201   78.26 -0.2580  0.0243  0.2823  1168.5386  0.137591 -380.798132 -380.790795 -380.789851 -380.829837  28.911 -1694.790112 -1705.295868 -1714.778784 -1578.441159
34823    gdb_34824               N#CC1C2CC1C21CO1       5.13505    1.087210    1.012670   3.2627   74.24 -0.2770  0.0215  0.2984  1148.5430  0.124941 -400.681307 -400.674088 -400.673144 -400.712942  28.132 -1633.752312 -1643.443561 -1652.333481 -1524.096997
34824    gdb_34825               N#CC1C2CN1C21CC1       4.96111    1.124660    1.040430   4.5409   78.81 -0.2569  0.0052  0.2621  1152.0246  0.136730 -380.779622 -380.772213 -380.771269 -380.811327  29.216 -1683.174921 -1693.635496 -1703.118412 -1566.825967
34825    gdb_34826               N#CC1C2NC1C21CC1       4.97390    1.084950    1.002790   5.7502   78.81 -0.2510  0.0263  0.2774  1183.7593  0.137226 -380.787670 -380.780209 -380.779265 -380.819528  29.201 -1688.225113 -1698.653058 -1708.135974 -1571.972168
34826    gdb_34827               N#CC1C2NC1C21NC1       5.04615    1.094910    1.011830   5.4629   75.14 -0.2599  0.0228  0.2828  1154.6681  0.126055 -396.829465 -396.822183 -396.821239 -396.861195  28.257 -1565.847681 -1575.498769 -1584.388689 -1455.891789
34827    gdb_34828               N#CC1C2NC1C21CO1       5.35609    1.080710    1.009160   4.8941   71.09 -0.2637  0.0216  0.2853  1137.7471  0.113376 -416.711396 -416.704226 -416.703282 -416.743054  27.494 -1504.029259 -1512.862076 -1521.159000 -1400.765750
34828    gdb_34829               N#CC1C2OC1C21CC1       5.11453    1.088110    1.006740   5.2721   74.96 -0.2606  0.0177  0.2783  1167.7113  0.123881 -400.662592 -400.655132 -400.654188 -400.694498  28.860 -1622.008481 -1631.548500 -1640.438420 -1512.523221
34829    gdb_34830               N#CC1C2OC1C21NC1       5.18381    1.097950    1.015420   4.8133   71.25 -0.2709  0.0141  0.2851  1138.9259  0.112689 -416.703653 -416.696368 -416.695424 -416.735441  27.921 -1499.170457 -1507.931110 -1516.228034 -1395.988524
34830    gdb_34831               N#CC1C2OC1C21OC1       5.24213    1.104810    1.021500   4.3234   67.32 -0.2793  0.0112  0.2905  1116.4968  0.100018 -436.586458 -436.579282 -436.578338 -436.618204  27.133 -1437.900478 -1445.840977 -1453.544905 -1341.429754
34831    gdb_34832                C#CC1C2CC1C2C#C       3.50439    1.163290    0.972860   0.5505   86.60 -0.2566  0.0341  0.2907  1212.6400  0.134814 -347.433106 -347.425082 -347.424138 -347.465452  31.811 -1763.283975 -1773.359887 -1782.842803 -1647.953468
34832    gdb_34833                C#CC1C2CC1C2C#N       3.53656    1.168790    0.979440   3.9252   80.77 -0.2710  0.0155  0.2865  1182.3257  0.124624 -363.540378 -363.532725 -363.531780 -363.572553  29.663 -1681.993949 -1691.413486 -1700.302779 -1572.933512
34833    gdb_34834                C#CC1C2CN1C2C#C       3.60511    1.190040    0.997110   1.7175   83.71 -0.2375  0.0101  0.2477  1176.4264  0.122948 -363.454110 -363.446197 -363.445253 -363.486355  31.070 -1627.860002 -1637.116388 -1646.006308 -1518.843491
34834    gdb_34835                C#CC1C2CN1C2C#N       3.63564    1.195960    1.003790   4.2636   77.87 -0.2582 -0.0095  0.2487  1146.8514  0.112648 -379.559082 -379.551523 -379.550579 -379.591161  28.998 -1545.126706 -1553.716049 -1562.012973 -1442.383402
34835    gdb_34836                C#CC1C2NC1C2C#N       3.56672    1.166780    0.974680   2.8260   77.58 -0.2651  0.0070  0.2721  1170.5401  0.112871 -379.569750 -379.562136 -379.561192 -379.601971  29.087 -1551.820972 -1560.375802 -1568.672726 -1449.166775
34836    gdb_34837                C#CC1C2OC1C2C#C       3.67058    1.154320    0.969170   1.5804   78.85 -0.2505  0.0227  0.2732  1185.2811  0.109969 -383.341654 -383.333711 -383.332767 -383.374062  30.751 -1569.563789 -1577.912796 -1586.209720 -1467.387126
34837    gdb_34838                C#CC1C2OC1C2C#N       3.70775    1.158670    0.975060   2.0470   73.32 -0.2719  0.0017  0.2736  1155.6596  0.099632 -399.446914 -399.439318 -399.438373 -399.479165  28.697 -1487.011215 -1494.688787 -1502.392088 -1391.113407
34838    gdb_34839                N#CC1C2CC1C2C#N       3.56801    1.175040    0.986470   3.8973   75.02 -0.3245 -0.0023  0.3223  1151.4457  0.114330 -379.646367 -379.639062 -379.638118 -379.678383  27.598 -1599.898829 -1608.647559 -1616.944483 -1497.115992
34839    gdb_34840                N#CC1C2CN1C2C#N       3.67166    1.201540    1.010540   4.1734   72.05 -0.2819 -0.0298  0.2522  1117.1247  0.102261 -395.662448 -395.655228 -395.654284 -395.694364  26.992 -1461.385630 -1469.298518 -1477.002446 -1364.917416
34840    gdb_34841                N#CC1C2NC1C2C#N       3.61677    1.170860    0.981490   4.2403   71.89 -0.2858 -0.0095  0.2762  1139.9233  0.102567 -395.675591 -395.668328 -395.667384 -395.707638  27.033 -1469.632981 -1477.518886 -1485.222814 -1373.246971
34841    gdb_34842                N#CC1C2OC1C2C#N       3.74855    1.164260    0.982080   2.7230   67.71 -0.2951 -0.0159  0.2791  1125.0901  0.089279 -415.551442 -415.544195 -415.543251 -415.583516  26.662 -1403.999304 -1411.006697 -1418.117629 -1314.367801
34842    gdb_34843                C#CC1C2CC1C=CC2       3.70563    1.278180    1.186610   0.7569   86.57 -0.2328  0.0119  0.2447  1105.7058  0.160889 -348.718293 -348.710784 -348.709840 -348.749846  30.935 -1941.898764 -1954.074949 -1964.743857 -1812.699681
34843    gdb_34844                C#CC1C2CC1N=CO2       4.03437    1.325000    1.239790   1.5355   74.51 -0.2434  0.0042  0.2476  1019.2020  0.125846 -400.704820 -400.697778 -400.696834 -400.736082  28.188 -1648.506931 -1658.309249 -1667.199169 -1538.617555
34844    gdb_34845                C#CC1C2CC=CC1O2       2.68514    1.636400    1.498020   1.2873   77.08 -0.2381  0.0013  0.2394   961.2349  0.136676 -384.637876 -384.630582 -384.629638 -384.669338  29.474 -1755.103140 -1765.636506 -1775.119422 -1638.961892
34845    gdb_34846                N#CC1C2CC1C=CC2       3.70150    1.287070    1.194390   4.2601   80.80 -0.2525 -0.0037  0.2488  1076.7568  0.150728 -364.827079 -364.819944 -364.819000 -364.858460  28.777 -1861.558787 -1873.080480 -1883.156392 -1738.629146
34846    gdb_34847                N#CC1C2CC1N=CO2       4.02967    1.334530    1.248380   2.9398   69.10 -0.2706 -0.0134  0.2572   990.9448  0.115566 -416.811253 -416.804575 -416.803630 -416.842342  26.081 -1566.690425 -1575.831976 -1584.128273 -1463.069864
34847    gdb_34848                N#CC1C2CC=CC1N2       2.64786    1.647990    1.507560   3.1597   76.06 -0.2464 -0.0030  0.2434   952.8092  0.139254 -380.860889 -380.853866 -380.852921 -380.892214  28.099 -1734.170695 -1744.873488 -1754.355777 -1617.583288
34848    gdb_34849                N#CC1C2CC=CC1O2       2.68820    1.659430    1.519140   2.2260   71.97 -0.2561 -0.0146  0.2415   932.7052  0.126407 -400.745198 -400.738259 -400.737315 -400.776496  27.397 -1673.844489 -1683.711441 -1692.601361 -1563.977704
34849    gdb_34850                N#CC1C2CN1CC=C2       3.81246    1.324220    1.224840   4.7767   77.20 -0.2366 -0.0105  0.2261  1041.5312  0.138733 -380.849276 -380.842271 -380.841327 -380.880536  28.072 -1726.883433 -1737.597521 -1747.080437 -1610.255237
34850    gdb_34851                 C#CC1C2CC1CCC2       3.54010    1.223770    1.125120   0.9600   88.04 -0.2473  0.0541  0.3014  1176.2096  0.184962 -349.925222 -349.917319 -349.916375 -349.957237  32.364 -2071.405954 -2085.112006 -2096.966906 -1929.125818
34851    gdb_34852                 C#CC1C2CC1COC2       3.80744    1.225480    1.139570   0.6028   81.19 -0.2534  0.0498  0.3032  1124.6204  0.160685 -385.842767 -385.835068 -385.834124 -385.874715  30.787 -1883.331467 -1895.387797 -1906.056705 -1754.124226
34852    gdb_34853                 C#CC1C2CC1OCC2       3.72083    1.249050    1.152740   1.5077   81.32 -0.2346  0.0500  0.2846  1121.5405  0.160832 -385.842177 -385.834531 -385.833587 -385.873987  30.931 -1882.961236 -1895.050825 -1905.719733 -1753.667399
34853    gdb_34854                 C#CC1C2CC1OCO2       3.95083    1.271860    1.181770   1.3207   74.10 -0.2450  0.0437  0.2887  1067.3472  0.136815 -421.763235 -421.755890 -421.754946 -421.794796  29.404 -1697.091188 -1707.591924 -1717.074840 -1580.756039
34854    gdb_34855                 C#CC1C2CCCC1O2       2.56761    1.555040    1.446290   1.2316   79.21 -0.2418  0.0370  0.2788  1017.1036  0.160893 -385.850182 -385.842481 -385.841536 -385.882184  30.862 -1887.984446 -1900.039521 -1910.707802 -1758.811091
34855    gdb_34856                 C#CC1C2CN1CCO2       3.81183    1.282260    1.178580   0.7982   77.98 -0.2177  0.0342  0.2519  1087.7805  0.148848 -401.865571 -401.858020 -401.857076 -401.897351  30.184 -1749.037010 -1760.297032 -1770.372944 -1626.101722
34856    gdb_34857                 C#CC1C2COCC1O2       2.67226    1.631790    1.484290   0.9285   73.03 -0.2379  0.0350  0.2729   960.9982  0.136582 -421.764817 -421.757348 -421.756404 -421.796596  29.300 -1698.083907 -1708.506832 -1717.989748 -1581.885556
34857    gdb_34858                 N#CC1C2CC1CCC2       3.53433    1.231210    1.131420   4.4616   82.42 -0.2901  0.0357  0.3258  1147.0866  0.174814 -366.034359 -366.026825 -366.025881 -366.066210  30.214 -1991.286232 -2004.334655 -2015.596559 -1855.280559
34858    gdb_34859                 N#CC1C2CC1COC2       3.80697    1.232850    1.145900   2.9224   75.72 -0.2681  0.0297  0.2978  1095.4500  0.150509 -401.950978 -401.943656 -401.942711 -401.982743  28.646 -1802.630672 -1814.034393 -1824.109677 -1679.685971
34859    gdb_34860                 N#CC1C2CC1OCC2       3.71530    1.256950    1.159540   4.2799   75.80 -0.2587  0.0309  0.2896  1092.5823  0.150618 -401.950397 -401.943114 -401.942170 -401.982040  28.817 -1802.266089 -1813.694283 -1823.770195 -1679.244832
34860    gdb_34861                 N#CC1C2CC1OCO2       3.94352    1.280290    1.189220   3.4182   68.73 -0.2708  0.0227  0.2935  1038.5879  0.126533 -437.870331 -437.863345 -437.862401 -437.901726  27.323 -1615.690720 -1625.527552 -1634.417472 -1505.628779
34861    gdb_34862                 N#CC1C2CCCC1O2       2.56693    1.576770    1.466500   2.2102   73.94 -0.2611  0.0156  0.2768   988.2445  0.150610 -401.957283 -401.949917 -401.948973 -401.989160  28.813 -1806.587116 -1817.963226 -1828.039139 -1683.712696
34862    gdb_34863                 N#CC1C2CN1CCC2       3.60509    1.266330    1.159570   5.0270   78.90 -0.2307  0.0210  0.2516  1112.3887  0.162850 -382.057581 -382.050115 -382.049171 -382.089461  29.517 -1857.254075 -1869.455988 -1880.124896 -1727.643974
34863    gdb_34864                 N#CC1C2CN1CCN2       3.73720    1.277380    1.170500   4.6504   76.21 -0.2196  0.0186  0.2382  1083.7445  0.151385 -398.094212 -398.086857 -398.085913 -398.125939  29.065 -1731.636186 -1743.018572 -1753.094484 -1608.307450
34864    gdb_34865                 N#CC1C2CN1CCO2       3.80824    1.290180    1.185450   4.3570   72.44 -0.2379  0.0133  0.2513  1059.4467  0.138543 -417.971955 -417.964753 -417.963809 -418.003571  28.144 -1667.189757 -1677.779598 -1687.262514 -1550.528931
34865    gdb_34866                 N#CC1C2CNCC1O2       2.68151    1.573990    1.453060   3.1157   70.57 -0.2322  0.0126  0.2448   967.5553  0.139549 -417.991389 -417.984217 -417.983273 -418.023023  28.036 -1679.384766 -1689.993434 -1699.476350 -1562.735236
34866    gdb_34867                 N#CC1C2COCC1N2       2.64355    1.641350    1.491860   4.3705   71.83 -0.2493  0.0188  0.2681   953.1086  0.139268 -417.987261 -417.980092 -417.979148 -418.018853  27.911 -1676.794409 -1687.404959 -1696.887875 -1560.118523
34867    gdb_34868                 N#CC1C2COCC1O2       2.68640    1.652240    1.504260   3.1352   67.93 -0.2571  0.0130  0.2701   932.5019  0.126314 -437.871453 -437.864369 -437.863425 -437.903002  27.235 -1616.394786 -1626.170121 -1635.060041 -1506.429481
34868    gdb_34869               C#CC1C2CC2C11CC1       2.20707    1.747020    1.206560   0.7890   85.33 -0.2471  0.0464  0.2935  1091.4692  0.158539 -348.674125 -348.665938 -348.664994 -348.706633  32.670 -1914.182947 -1925.933680 -1936.602588 -1785.583135
34869    gdb_34870               C#CC1C2CC2C11CN1       2.22623    1.752510    1.204530   0.9174   81.70 -0.2405  0.0390  0.2795  1071.2866  0.147444 -364.715758 -364.707760 -364.706815 -364.748127  31.684 -1791.703857 -1802.684010 -1812.759294 -1669.394196
34870    gdb_34871               C#CC1C2CC2C11CO1       2.26849    1.733230    1.197510   1.6020   77.90 -0.2491  0.0408  0.2898  1059.2192  0.134586 -384.598740 -384.590818 -384.589874 -384.631116  31.002 -1730.544948 -1740.684238 -1750.167154 -1614.977243
34871    gdb_34872               C#CC1C2NC2C11CC1       2.23805    1.745330    1.204340   2.0581   82.33 -0.2291  0.0473  0.2763  1076.0330  0.146982 -364.709120 -364.701045 -364.700101 -364.741571  31.935 -1787.538453 -1798.470287 -1808.546199 -1665.280247
34872    gdb_34873               C#CC1C2NC2C11CN1       2.25831    1.751250    1.203280   1.3357   78.59 -0.2302  0.0399  0.2701  1055.3098  0.135864 -380.750502 -380.742607 -380.741663 -380.782829  30.969 -1664.901859 -1675.057464 -1684.540380 -1548.943216
34873    gdb_34874               C#CC1C2NC2C11CO1       2.29849    1.733220    1.196840   1.7889   74.77 -0.2389  0.0419  0.2808  1043.1409  0.123006 -400.632906 -400.625095 -400.624150 -400.665220  30.288 -1603.380249 -1612.700013 -1621.589305 -1494.151012
34874    gdb_34875               C#CC1C2OC2C11CC1       2.27010    1.750180    1.211220   2.0017   78.33 -0.2484  0.0403  0.2886  1055.8280  0.134200 -384.593121 -384.585126 -384.584182 -384.625585  31.180 -1727.018975 -1737.112457 -1746.595373 -1611.506490
34875    gdb_34876               C#CC1C2OC2C11CN1       2.28928    1.756180    1.209860   1.6094   74.62 -0.2435  0.0329  0.2764  1035.3808  0.123042 -400.633612 -400.625795 -400.624850 -400.665956  30.221 -1603.823270 -1613.139269 -1622.028561 -1494.612859
34876    gdb_34877               C#CC1C2OC2C11CO1       2.33408    1.736130    1.203900   0.3758   70.87 -0.2497  0.0341  0.2839  1023.0947  0.110221 -420.515424 -420.507700 -420.506756 -420.547740  29.511 -1541.930175 -1550.415979 -1558.712903 -1439.439758
34877    gdb_34878               C#CC1N2CC2C11CC1       2.29874    1.750340    1.222570   1.7038   81.89 -0.2307  0.0264  0.2571  1063.3662  0.146877 -364.710258 -364.702215 -364.701271 -364.742617  31.773 -1788.252558 -1799.204472 -1809.280384 -1665.936621
34878    gdb_34879               C#CC1N2CC2C11CN1       2.32335    1.754420    1.220870   1.8759   78.32 -0.2381  0.0193  0.2574  1042.9059  0.135642 -380.751317 -380.743435 -380.742491 -380.783586  30.842 -1665.413279 -1675.577042 -1685.059958 -1549.418240
34879    gdb_34880               C#CC1N2CC2C11CO1       2.37775    1.729140    1.212780   2.4029   74.60 -0.2400  0.0190  0.2590  1031.3434  0.122834 -400.633566 -400.625784 -400.624840 -400.665796  30.121 -1603.794405 -1613.132366 -1622.022286 -1494.512457
34880    gdb_34881               N#CC1C2CC2C11CC1       2.21649    1.765330    1.216780   4.2057   79.92 -0.2657  0.0263  0.2920  1063.9709  0.148384 -364.782752 -364.774938 -364.773993 -364.815097  30.521 -1833.743195 -1844.838809 -1854.914094 -1711.418473
34881    gdb_34882               N#CC1C2CC2C11CN1       2.23563    1.769870    1.214400   2.8290   76.44 -0.2583  0.0184  0.2767  1044.0934  0.137143 -380.823695 -380.816045 -380.815100 -380.855935  29.605 -1710.831125 -1721.140470 -1730.622759 -1594.817889
34882    gdb_34883               N#CC1C2CC2C11CO1       2.28012    1.749910    1.207770   3.4853   72.69 -0.2744  0.0198  0.2942  1031.6365  0.124347 -400.706414 -400.698861 -400.697917 -400.738620  28.885 -1649.507180 -1658.988841 -1667.878761 -1540.210173
34883    gdb_34884               N#CC1C2CN2C11CC1       2.34694    1.733090    1.239960   2.5109   76.27 -0.2560  0.0163  0.2724  1034.6018  0.136625 -380.820295 -380.812634 -380.811690 -380.852479  29.665 -1708.697594 -1719.000037 -1728.482953 -1592.649217
34884    gdb_34885               N#CC1C2NC2C11CC1       2.25533    1.761230    1.215590   5.4192   76.91 -0.2466  0.0269  0.2735  1047.8679  0.136814 -380.817672 -380.809972 -380.809028 -380.849944  29.793 -1707.051638 -1717.329608 -1726.812524 -1591.058482
34885    gdb_34886               N#CC1C2NC2C11CN1       2.27587    1.766400    1.214330   4.0989   73.33 -0.2484  0.0192  0.2675  1027.3633  0.125570 -396.858351 -396.850814 -396.849870 -396.890519  28.888 -1583.973906 -1593.464979 -1602.354899 -1474.292862
34886    gdb_34887               N#CC1C2NC2C11CO1       2.31807    1.747760    1.208090   4.5770   69.56 -0.2588  0.0206  0.2793  1014.8650  0.112767 -416.740508 -416.733070 -416.732126 -416.772634  28.171 -1522.297301 -1530.961945 -1539.258869 -1419.327467
34887    gdb_34888               N#CC1C2OC2C11CC1       2.28340    1.768140    1.221840   5.0675   72.98 -0.2735  0.0191  0.2926  1028.2912  0.124033 -400.700624 -400.693013 -400.692068 -400.732896  29.028 -1645.873903 -1655.319169 -1664.208461 -1536.618311
34888    gdb_34889               N#CC1C2OC2C11CN1       2.30510    1.772680    1.220580   3.7448   69.44 -0.2649  0.0114  0.2763  1007.9134  0.112761 -416.740395 -416.732942 -416.731998 -416.772568  28.125 -1522.226392 -1530.881624 -1539.178548 -1419.286051
34889    gdb_34890               N#CC1C2OC2C11CO1       2.35022    1.753010    1.215030   3.7249   65.74 -0.2777  0.0120  0.2897   995.2192  0.099986 -436.621911 -436.614566 -436.613622 -436.654029  27.384 -1460.147555 -1467.982004 -1475.685932 -1363.910264
34890    gdb_34891               N#CC1N2CC2C11CC1       2.31446    1.764870    1.232960   3.9741   76.47 -0.2509  0.0051  0.2559  1036.5779  0.136567 -380.816697 -380.808996 -380.808052 -380.848927  29.713 -1706.439817 -1716.717159 -1726.200075 -1590.420305
34891    gdb_34892               N#CC1N2CC2C11CN1       2.33694    1.769820    1.231180   2.4802   73.05 -0.2576 -0.0024  0.2553  1016.2462  0.125317 -396.856952 -396.849422 -396.848478 -396.889064  28.791 -1583.096020 -1592.591487 -1601.481407 -1473.379837
34892    gdb_34893               N#CC1N2CC2C11CO1       2.39114    1.745310    1.223730   3.2160   69.37 -0.2620 -0.0032  0.2589  1004.1851  0.112500 -416.738827 -416.731395 -416.730451 -416.770898  28.071 -1521.242458 -1529.910868 -1538.207792 -1418.238111
34893    gdb_34894              C#CC1C(C#N)C2CN12       2.02842    1.924930    1.227240   2.2832   74.33 -0.2604  0.0017  0.2621  1016.2398  0.112374 -379.594690 -379.586797 -379.585853 -379.627294  29.565 -1567.471046 -1575.850802 -1584.147726 -1465.057185
34894    gdb_34895                C#CC1C2CC2C1C#C       1.93085    1.912610    1.197000   0.9854   82.96 -0.2529  0.0330  0.2860  1073.6564  0.134193 -347.452253 -347.443817 -347.442873 -347.485195  32.689 -1775.298890 -1785.116268 -1794.599184 -1660.342378
34895    gdb_34896                C#CC1C2CC2C1C#N       1.95840    1.923990    1.210600   4.1892   77.75 -0.2717  0.0147  0.2865  1045.1338  0.124041 -363.559927 -363.551878 -363.550934 -363.592691  30.486 -1694.261122 -1703.432166 -1712.322086 -1585.570288
34896    gdb_34897                C#CC1C2CN2C1C#C       2.02062    1.894720    1.213370   1.1926   79.35 -0.2408  0.0193  0.2602  1044.7668  0.122543 -363.488187 -363.479903 -363.478959 -363.520988  31.752 -1649.243627 -1658.267206 -1667.157126 -1540.576011
34897    gdb_34898                C#CC1C2CN2C1C#N       2.05365    1.906190    1.228990   3.7134   74.13 -0.2615 -0.0012  0.2603  1016.0172  0.112252 -379.593491 -379.585565 -379.584621 -379.626140  29.646 -1566.718663 -1575.077710 -1583.374634 -1464.333040
34898    gdb_34899                C#CC1C2NC2C1C#C       1.94601    1.914270    1.188540   2.3469   80.24 -0.2354  0.0331  0.2685  1062.4017  0.122562 -363.487165 -363.478834 -363.477890 -363.520053  31.986 -1648.602312 -1657.596399 -1666.486319 -1539.989290
34899    gdb_34900                C#CC1C2NC2C1C#N       1.97474    1.928500    1.203420   5.4537   75.02 -0.2532  0.0148  0.2680  1032.8471  0.112388 -379.594771 -379.586827 -379.585883 -379.627480  29.794 -1567.521875 -1575.869627 -1584.166551 -1465.173902
34900    gdb_34901                C#CC1C2OC2C1C#C       1.97170    1.936300    1.201240   2.0228   76.35 -0.2498  0.0255  0.2753  1038.6221  0.109742 -383.371088 -383.362845 -383.361901 -383.403991  31.193 -1588.033889 -1596.194643 -1604.491567 -1486.167843
34901    gdb_34902                C#CC1C2OC2C1C#N       1.99385    1.956580    1.215320   4.9588   71.20 -0.2702  0.0064  0.2766  1009.9032  0.099565 -399.477508 -399.469658 -399.468714 -399.510209  29.000 -1506.209225 -1513.727411 -1521.431339 -1410.593796
34902    gdb_34903                N#CC1C2CC2C1C#N       1.96033    1.936880    1.213490   6.5339   72.65 -0.3096 -0.0044  0.3051  1023.5208  0.113710 -379.664612 -379.656903 -379.655959 -379.697242  28.449 -1611.347731 -1619.842947 -1628.139871 -1508.950185
34903    gdb_34904                N#CC1C2CN2C1C#N       2.06102    1.911370    1.230900   5.0377   69.22 -0.2838 -0.0197  0.2640   995.0284  0.101907 -395.696876 -395.689300 -395.688356 -395.729359  27.617 -1482.989510 -1490.679005 -1498.382933 -1386.877094
34904    gdb_34905                N#CC1C2NC2C1C#N       2.00606    1.916260    1.206960   7.8832   69.91 -0.2727 -0.0046  0.2681  1010.5413  0.102093 -395.699399 -395.691813 -395.690869 -395.731926  27.742 -1484.572715 -1492.255935 -1499.959863 -1388.487909
34905    gdb_34906                N#CC1C2OC2C1C#N       2.02276    1.945010    1.217580   7.3182   66.17 -0.3011 -0.0136  0.2874   988.6357  0.089264 -415.580768 -415.573271 -415.572327 -415.613310  26.950 -1422.401633 -1429.252149 -1436.363081 -1333.063804
34906    gdb_34907               C#CC1C2CC2C2CC12       2.73447    1.616070    1.285900   0.9295   82.88 -0.2423  0.0589  0.3012  1040.3870  0.160379 -348.696966 -348.689361 -348.688417 -348.728806  31.244 -1928.515880 -1940.631823 -1951.300731 -1799.496892
34907    gdb_34908               C#CC1C2CC2C2CN12       2.78190    1.691220    1.335890   1.6641   79.49 -0.2259  0.0438  0.2697   997.4236  0.148558 -364.733064 -364.725612 -364.724668 -364.764723  30.340 -1802.563528 -1813.886301 -1823.962213 -1679.808335
34908    gdb_34909               C#CC1C2CC2C2NC12       2.87948    1.596990    1.288410   2.0267   80.04 -0.2326  0.0616  0.2942  1021.6059  0.149111 -364.740871 -364.733462 -364.732518 -364.772546  30.281 -1807.462491 -1818.812246 -1828.888158 -1684.717338
34909    gdb_34910               C#CC1C2CC2C2OC12       2.95135    1.605600    1.303140   2.0832   76.13 -0.2518  0.0544  0.3062   998.9177  0.136375 -384.625864 -384.618550 -384.617606 -384.657517  29.463 -1747.565502 -1758.086318 -1767.569234 -1631.544108
34910    gdb_34911               C#CC1C2NC2C2CN12       2.92108    1.674380    1.341260   2.5665   76.70 -0.2271  0.0466  0.2737   977.9760  0.137204 -380.776148 -380.768877 -380.767933 -380.807676  29.396 -1680.994955 -1691.542126 -1701.025042 -1564.534932
34911    gdb_34912               C#CC1C2NC2C2NC12       2.91895    1.612680    1.291010   2.9602   77.15 -0.2226  0.0600  0.2826  1003.7392  0.137410 -380.775021 -380.767705 -380.766761 -380.806664  29.546 -1680.287752 -1690.806685 -1700.289601 -1563.899893
34912    gdb_34913               C#CC1C2NC2C2OC12       2.99307    1.620970    1.305370   3.4184   73.18 -0.2389  0.0558  0.2947   981.2726  0.124686 -400.659727 -400.652511 -400.651567 -400.691347  28.708 -1620.210668 -1629.903799 -1638.793719 -1510.545940
34913    gdb_34914               C#CC1C2OC2C2CN12       2.99320    1.683880    1.357140   1.3274   72.87 -0.2321  0.0393  0.2714   955.4904  0.124452 -400.660248 -400.653079 -400.652135 -400.691748  28.560 -1620.537600 -1630.260224 -1639.150144 -1510.797571
34914    gdb_34915               C#CC1C2OC2C2OC12       3.06198    1.631860    1.320240   3.3383   69.23 -0.2551  0.0488  0.3039   958.9768  0.111931 -420.542930 -420.535810 -420.534866 -420.574530  27.887 -1559.190438 -1568.055257 -1576.352181 -1456.250724
34915    gdb_34916               N#CC1C2CC2C2CC12       2.73637    1.639360    1.299020   4.3177   77.65 -0.2640  0.0405  0.3045  1011.3418  0.150266 -364.806509 -364.799296 -364.798352 -364.838155  29.053 -1848.650927 -1860.123674 -1870.199586 -1725.887576
34916    gdb_34917               N#CC1C2CC2C2CN12       2.78439    1.716860    1.350900   4.2445   74.28 -0.2446  0.0240  0.2686   968.9063  0.138335 -380.840789 -380.833704 -380.832760 -380.872278  28.228 -1721.557764 -1732.221652 -1741.704568 -1605.073268
34917    gdb_34918               N#CC1C2CC2C2NC12       2.88202    1.620480    1.302030   5.2428   74.79 -0.2536  0.0434  0.2970   992.0833  0.138928 -380.850296 -380.843271 -380.842327 -380.881777  28.125 -1727.523492 -1738.225030 -1747.707946 -1611.033976
34918    gdb_34919               N#CC1C2CC2C2OC12       2.95545    1.626070    1.314110   5.1665   70.96 -0.2794  0.0344  0.3138   970.9615  0.126154 -400.733926 -400.726989 -400.726045 -400.765387  27.335 -1666.771208 -1676.639415 -1685.529335 -1557.006706
34919    gdb_34920               N#CC1C2CC2N2CC12       2.82384    1.657970    1.331340   2.8993   74.33 -0.2483  0.0314  0.2798   979.1010  0.138410 -380.840189 -380.833112 -380.832168 -380.871721  28.164 -1721.181258 -1731.850166 -1741.333082 -1604.723746
34920    gdb_34921               N#CC1C2NC2C2CN12       2.92520    1.699600    1.356020   5.3354   71.50 -0.2467  0.0263  0.2730   949.3030  0.126951 -396.883755 -396.876853 -396.875909 -396.915100  27.297 -1599.915144 -1609.804686 -1618.694606 -1489.717661
34921    gdb_34922               N#CC1C2NC2C2NC12       2.92018    1.640670    1.307680   6.1992   71.89 -0.2429  0.0436  0.2865   972.8652  0.127209 -396.884260 -396.877330 -396.876386 -396.915700  27.399 -1600.232036 -1610.104008 -1618.993928 -1490.094167
34922    gdb_34923               N#CC1C2NC2C2OC12       2.99658    1.645680    1.319290   6.3356   68.00 -0.2611  0.0356  0.2967   951.9762  0.114464 -416.767633 -416.760800 -416.759855 -416.799049  26.579 -1539.318483 -1548.362770 -1556.659066 -1435.903117
34923    gdb_34924               N#CC1C2OC2C2CN12       2.99949    1.705970    1.369390   4.7027   67.73 -0.2522  0.0179  0.2701   928.2492  0.114168 -416.766402 -416.759599 -416.758654 -416.797719  26.485 -1538.546019 -1547.609131 -1555.905428 -1435.068530
34924    gdb_34925               N#CC1C2OC2C2OC12       3.06790    1.653780    1.331800   6.2039   64.12 -0.2856  0.0272  0.3128   931.1065  0.101686 -436.649457 -436.642717 -436.641772 -436.680850  25.775 -1477.432917 -1485.647010 -1493.350311 -1380.740683
34925    gdb_34926             C#CC1C2CC3(CC3)C12       2.73382    1.492350    1.202510   0.8649   85.32 -0.2373  0.0525  0.2897  1096.3126  0.158652 -348.674177 -348.666056 -348.665112 -348.706562  32.575 -1914.215577 -1926.007726 -1936.676634 -1785.538581
34926    gdb_34927             C#CC1C2CC3(CC3)N12       2.74094    1.590890    1.264770   1.4176   81.88 -0.2283  0.0326  0.2609  1043.7836  0.146742 -364.712571 -364.704581 -364.703637 -364.744780  31.801 -1789.703986 -1800.689159 -1810.765071 -1667.293923
34927    gdb_34928             C#CC1C2CC3(CO3)C12       2.81211    1.508850    1.221650   2.3722   78.41 -0.2447  0.0471  0.2918  1054.0846  0.134714 -384.599431 -384.591582 -384.590638 -384.631738  30.830 -1730.978556 -1741.163655 -1750.646571 -1615.367553
34928    gdb_34929               C#CC1C2N1CC21CC1       4.70570    0.991590    0.916950   1.9948   84.94 -0.2305  0.0359  0.2664  1302.0002  0.146692 -364.709689 -364.701590 -364.700646 -364.742171  31.875 -1787.895505 -1798.812279 -1808.888191 -1665.656752
34929    gdb_34930               C#CC1C2N1CC21CN1       4.82157    0.991750    0.916000   2.1174   81.25 -0.2298  0.0300  0.2598  1277.7528  0.135480 -380.750379 -380.742461 -380.741517 -380.782723  30.932 -1664.824675 -1674.965848 -1684.448764 -1548.876700
34930    gdb_34931               C#CC1C2N1CC21CO1       4.97815    0.987550    0.913220   2.2937   77.25 -0.2414  0.0265  0.2678  1261.2425  0.122660 -400.632682 -400.624863 -400.623918 -400.664984  30.203 -1603.239687 -1612.554430 -1621.443723 -1494.002920
34931    gdb_34932             C#CC1C2OC3(CC3)C12       2.92307    1.501270    1.212800   1.7181   78.54 -0.2253  0.0473  0.2726  1056.9319  0.134110 -384.588608 -384.580689 -384.579745 -384.620900  31.270 -1724.187027 -1734.328199 -1743.811115 -1608.566611
34932    gdb_34933             N#CC1C2CC3(CC3)C12       2.74382    1.523150    1.223710   4.1660   79.98 -0.2664  0.0333  0.2998  1062.2593  0.148476 -364.783071 -364.775315 -364.774371 -364.815319  30.408 -1833.943371 -1845.075380 -1855.151292 -1711.557780
34933    gdb_34934             N#CC1C2CC3(CC3)N12       2.74629    1.627660    1.289040   3.1454   76.55 -0.2532  0.0117  0.2650  1010.1729  0.136488 -380.819257 -380.811628 -380.810684 -380.851301  29.689 -1708.046240 -1718.368763 -1727.851679 -1591.910012
34934    gdb_34935             N#CC1C2CC3(CN3)C12       2.79058    1.539810    1.240840   4.7616   76.47 -0.2488  0.0311  0.2799  1035.9762  0.137242 -380.824227 -380.816645 -380.815701 -380.856376  29.453 -1711.164960 -1721.516976 -1730.999892 -1595.094620
34935    gdb_34936             N#CC1C2CC3(CO3)C12       2.85114    1.515520    1.233280   5.6695   73.15 -0.2745  0.0268  0.3013  1027.0527  0.124475 -400.706511 -400.699024 -400.698080 -400.738661  28.706 -1649.568049 -1659.091125 -1667.981045 -1540.235901
34936    gdb_34937               N#CC1C2N1CC21CC1       4.71499    0.993850    0.919240   5.3477   79.07 -0.2546  0.0142  0.2688  1271.6296  0.136467 -380.815852 -380.808129 -380.807185 -380.848146  29.746 -1705.909572 -1716.173109 -1725.656025 -1589.930221
34937    gdb_34938               N#CC1C2N1CC21CN1       4.83137    0.993890    0.918120   4.2875   75.49 -0.2509  0.0079  0.2588  1247.6197  0.125208 -396.855890 -396.848342 -396.847398 -396.888048  28.827 -1582.429606 -1591.913777 -1600.803697 -1472.742288
34938    gdb_34939               N#CC1C2N1CC21CO1       4.98726    0.989530    0.915240   4.5781   71.52 -0.2668  0.0038  0.2706  1231.2682  0.112376 -416.737640 -416.730189 -416.729245 -416.769755  28.107 -1520.497605 -1529.154092 -1537.451016 -1417.520868
34939    gdb_34940             N#CC1C2NC3(CC3)C12       2.87555    1.504720    1.218780   5.3652   76.74 -0.2322  0.0350  0.2671  1047.9407  0.136651 -380.814311 -380.806632 -380.805688 -380.846540  29.970 -1704.942581 -1715.233728 -1724.716644 -1588.922441
34940    gdb_34941             N#CC1C2OC3(CC3)C12       2.93526    1.530350    1.232870   4.6678   73.30 -0.2484  0.0270  0.2754  1023.6646  0.123907 -400.696533 -400.688987 -400.688043 -400.728667  29.110 -1643.306764 -1652.792818 -1661.682738 -1533.964576
34941    gdb_34942               C#CC1C2CC3C2CC13       3.47537    1.512780    1.314710   0.7891   84.67 -0.2525  0.0534  0.3059  1016.8386  0.161467 -348.687256 -348.680329 -348.679384 -348.718251  29.366 -1922.422767 -1934.964162 -1945.632443 -1792.873534
34942    gdb_34943               C#CC1C2CC3C2CN13       3.56827    1.558550    1.351860   1.8807   81.14 -0.2298  0.0410  0.2708   982.1948  0.149565 -364.712586 -364.705779 -364.704835 -364.743474  28.638 -1789.713399 -1801.440915 -1811.516827 -1666.474396
34943    gdb_34944               C#CC1C2CC3C2OC13       3.55395    1.534790    1.332920   1.4007   76.69 -0.2398  0.0474  0.2872   973.4066  0.137352 -384.608990 -384.602272 -384.601328 -384.639908  27.963 -1736.976915 -1747.871726 -1757.354642 -1620.494302
34944    gdb_34945               C#CC1C2CN3C2CC13       3.62470    1.514140    1.330090   1.3999   80.99 -0.2298  0.0464  0.2762   993.0067  0.149765 -364.721563 -364.714737 -364.713793 -364.752508  28.582 -1795.346547 -1807.062140 -1817.138052 -1672.143313
34945    gdb_34946               C#CC1C2NC3C2OC13       3.64557    1.539420    1.333510   1.6340   73.43 -0.2302  0.0484  0.2786   956.7845  0.125620 -400.642331 -400.635679 -400.634735 -400.673246  27.407 -1609.294521 -1619.341568 -1628.231488 -1499.187399
34946    gdb_34947               C#CC1C2OC3C2OC13       3.72235    1.557920    1.350180   0.4407   69.47 -0.2422  0.0401  0.2823   934.0728  0.112881 -420.527287 -420.520736 -420.519792 -420.558180  26.621 -1549.374314 -1558.596187 -1566.893111 -1445.990952
34947    gdb_34948               N#CC1C2CC3C2CC13       3.47885    1.529650    1.328050   4.2526   79.12 -0.2896  0.0340  0.3236   987.4751  0.151270 -364.796395 -364.789835 -364.788891 -364.827222  27.232 -1842.304301 -1854.186811 -1864.262723 -1719.027020
34948    gdb_34949               N#CC1C2CC3C2CN13       3.57066    1.577730    1.366540   4.9805   75.58 -0.2494  0.0209  0.2703   952.9894  0.139299 -380.820320 -380.813869 -380.812925 -380.851042  26.556 -1708.713282 -1719.775011 -1729.257927 -1591.747487
34949    gdb_34950               N#CC1C2CC3C2OC13       3.55898    1.551640    1.346300   3.3826   71.35 -0.2637  0.0271  0.2907   944.5199  0.127061 -400.716994 -400.710627 -400.709683 -400.747754  25.881 -1656.146226 -1666.372112 -1675.262032 -1545.941840
34950    gdb_34951               N#CC1C2CN3C2CC13       3.62853    1.529490    1.342300   4.0632   75.55 -0.2481  0.0262  0.2743   964.4395  0.139520 -380.829698 -380.823236 -380.822292 -380.860475  26.467 -1714.598061 -1725.652888 -1735.135804 -1597.666779
34951    gdb_34952               N#CC1C2NC3C2NC13       3.63419    1.543710    1.340100   4.9303   72.46 -0.2378  0.0317  0.2695   946.0354  0.128261 -396.872501 -396.866139 -396.865195 -396.903243  25.945 -1592.853158 -1603.081555 -1611.971475 -1482.277287
34952    gdb_34953               N#CC1C2NC3C2OC13       3.66151    1.555750    1.347860   4.6618   68.17 -0.2505  0.0285  0.2791   927.3704  0.115342 -416.750710 -416.744422 -416.743478 -416.781438  25.324 -1528.699148 -1538.085427 -1546.382351 -1424.852056
34953    gdb_34954               N#CC1C2OC3C2OC13       3.73204    1.573650    1.363070   3.9671   64.27 -0.2693  0.0189  0.2882   905.9681  0.102579 -436.634387 -436.628197 -436.627253 -436.665097  24.545 -1467.976357 -1476.535580 -1484.239508 -1370.855534
34954    gdb_34955               C#CC1C2CC3CC1C23       3.05366    1.522010    1.453520   0.7515   83.75 -0.2492  0.0468  0.2960   997.2168  0.160714 -348.681178 -348.673946 -348.673002 -348.712572  29.946 -1918.608768 -1930.958772 -1941.627680 -1789.309911
34955    gdb_34956               C#CC1C2CC3CC1N23       3.12760    1.540580    1.471900   1.2875   79.55 -0.2273  0.0378  0.2652   971.9179  0.149297 -364.722922 -364.715798 -364.714854 -364.754291  29.003 -1796.199332 -1807.727927 -1817.803839 -1673.262161
34956    gdb_34957               C#CC1C2CC3CN1C23       3.12239    1.579020    1.506370   1.6199   80.23 -0.2092  0.0280  0.2372   958.3022  0.149039 -364.711487 -364.704415 -364.703471 -364.742713  29.045 -1789.023766 -1800.584992 -1810.660904 -1665.996862
34957    gdb_34958               C#CC1C2CC3OC1C23       3.21151    1.540430    1.474710   1.9903   76.92 -0.2369  0.0413  0.2782   956.2988  0.136544 -384.602818 -384.595817 -384.594873 -384.634122  28.425 -1733.103929 -1743.821156 -1753.304072 -1616.863535
34958    gdb_34959               C#CC1C2CN3CC1C23       3.18180    1.525780    1.469060   1.2900   79.98 -0.2086  0.0392  0.2478   971.2425  0.149109 -364.712157 -364.705081 -364.704137 -364.743456  28.983 -1789.444197 -1801.002913 -1811.078825 -1666.463101
34959    gdb_34960               C#CC1C2OC3CN1C23       3.27874    1.600110    1.529820   0.8561   73.58 -0.2177  0.0221  0.2398   917.2986  0.124713 -400.631083 -400.624228 -400.623284 -400.662230  27.573 -1602.236300 -1612.155962 -1621.045882 -1492.274760
34960    gdb_34961               N#CC1C2CC3CC1C23       3.05955    1.541470    1.469150   4.1625   78.25 -0.2796  0.0264  0.3059   968.7159  0.150563 -364.789878 -364.783010 -364.782066 -364.821123  27.809 -1838.214824 -1849.904062 -1859.979974 -1715.199843
34961    gdb_34962               N#CC1C2CC3CC1N23       3.13048    1.562450    1.489850   2.2897   74.24 -0.2443  0.0165  0.2608   943.0285  0.139067 -380.830352 -380.823582 -380.822638 -380.861573  26.908 -1715.008452 -1725.870006 -1735.352922 -1598.355784
34962    gdb_34963               N#CC1C2CC3CN1C23       3.12417    1.603300    1.527350   3.9678   74.70 -0.2293  0.0065  0.2358   929.2035  0.138795 -380.818137 -380.811417 -380.810473 -380.849215  26.967 -1707.343430 -1718.236359 -1727.719275 -1590.601028
34963    gdb_34964               N#CC1C2CC3OC1C23       3.22046    1.560100    1.490000   5.1464   71.49 -0.2590  0.0199  0.2789   928.0864  0.126364 -400.710609 -400.703980 -400.703036 -400.741737  26.294 -1652.139581 -1662.201060 -1671.090980 -1542.166118
34964    gdb_34965               N#CC1C2CN3CC1C23       3.18968    1.544320    1.483750   3.4985   74.56 -0.2238  0.0182  0.2419   943.2909  0.138932 -380.819769 -380.813058 -380.812114 -380.850911  26.860 -1708.367525 -1719.266101 -1728.749017 -1591.665283
34965    gdb_34966               N#CC1C2NC3CN1C23       3.22369    1.607070    1.528830   5.1767   71.61 -0.2369  0.0082  0.2452   910.8963  0.127109 -396.852368 -396.845740 -396.844796 -396.883383  26.485 -1580.219519 -1590.280998 -1599.170918 -1469.814958
34966    gdb_34967               N#CC1C2OC3CN1C23       3.28415    1.624310    1.550320   4.3855   68.12 -0.2389 -0.0005  0.2384   888.6570  0.114431 -416.736646 -416.730149 -416.729204 -416.767618  25.507 -1519.873861 -1529.128991 -1537.425288 -1416.179881
34967    gdb_34968               C#CC1C2C3CC2N1C3       4.24338    1.370560    1.315470   1.7282   81.47 -0.2272  0.0302  0.2574  1012.4750  0.149742 -364.715107 -364.708288 -364.707343 -364.746070  28.543 -1791.295349 -1803.015335 -1813.090619 -1668.103410
34968    gdb_34969               C#CC1C2CC3CC2C13       4.07080    1.338590    1.281340   0.6835   84.91 -0.2529  0.0479  0.3008  1047.2059  0.161554 -348.689700 -348.682759 -348.681814 -348.720784  29.301 -1923.956399 -1936.489009 -1947.157289 -1794.463014
34969    gdb_34970               C#CC1C2CC3CC2N13       4.10666    1.392340    1.339060   1.6487   81.25 -0.2313  0.0311  0.2624  1004.4354  0.149818 -364.723412 -364.716586 -364.715641 -364.754394  28.505 -1796.506811 -1808.222404 -1818.297689 -1673.326795
34970    gdb_34971               C#CC1C2CC3CN2C13       4.16296    1.365660    1.301540   1.3428   81.05 -0.2336  0.0408  0.2745  1017.9214  0.149913 -364.723675 -364.716862 -364.715917 -364.754679  28.433 -1796.671846 -1808.395597 -1818.470881 -1673.505635
34971    gdb_34972               C#CC1C2CC3OC2C13       4.23400    1.342550    1.285930   1.0801   76.83 -0.2417  0.0432  0.2850  1005.7844  0.137290 -384.610453 -384.603707 -384.602762 -384.641452  27.980 -1737.894961 -1748.772202 -1758.254490 -1621.463176
34972    gdb_34973               C#CC1C2OC3CC2C13       4.29716    1.370460    1.309200   1.8466   77.89 -0.2406  0.0449  0.2855  1002.4930  0.137051 -384.609210 -384.602418 -384.601474 -384.640261  28.046 -1737.114967 -1747.963343 -1757.446259 -1620.715812
34973    gdb_34974               N#CC1C2C3CC2N1C3       4.24579    1.384580    1.328360   4.3216   75.82 -0.2480  0.0089  0.2569   982.9752  0.139461 -380.821744 -380.815278 -380.814334 -380.852539  26.484 -1709.606855 -1720.659171 -1730.142087 -1592.686868
34974    gdb_34975               N#CC1C2CC3CC2C13       4.07641    1.351130    1.293110   4.1842   79.26 -0.2932  0.0278  0.3210  1017.3981  0.151392 -364.798449 -364.791877 -364.790932 -364.829361  27.167 -1843.593204 -1855.468184 -1865.543469 -1720.369262
34975    gdb_34976               N#CC1C2CC3CC2N13       4.11286    1.405860    1.351340   4.4039   75.63 -0.2526  0.0096  0.2622   975.6123  0.139523 -380.830113 -380.823636 -380.822692 -380.860934  26.455 -1714.858478 -1725.903891 -1735.386807 -1597.954806
34976    gdb_34977               N#CC1C2CC3CN2C13       4.16882    1.378730    1.313430   3.2208   75.53 -0.2505  0.0198  0.2702   988.4430  0.139643 -380.831149 -380.824686 -380.823742 -380.861997  26.363 -1715.508577 -1726.562776 -1736.045692 -1598.621848
34977    gdb_34978               N#CC1C2CC3OC2C13       4.23816    1.355970    1.298460   2.7837   71.45 -0.2607  0.0226  0.2834   975.8828  0.127063 -400.718338 -400.711957 -400.711013 -400.749166  25.865 -1656.989598 -1667.206699 -1676.096619 -1546.827883
34978    gdb_34979               N#CC1C2CN3CC2C13       4.22294    1.366990    1.308950   4.8257   75.79 -0.2425  0.0202  0.2627   991.7858  0.139602 -380.822828 -380.816369 -380.815425 -380.853665  26.387 -1710.287075 -1721.343783 -1730.826699 -1593.393443
34979    gdb_34980               N#CC1C2OC3CC2C13       4.31080    1.381940    1.320990   5.1004   72.40 -0.2644  0.0238  0.2882   973.4367  0.126839 -400.717318 -400.710898 -400.709954 -400.748181  25.931 -1656.349539 -1666.542167 -1675.432087 -1546.209786
34980    gdb_34981               C#CC1C2C3CC3CN12       2.69375    1.657740    1.422100   1.3197   80.75 -0.2177  0.0268  0.2445   986.7185  0.148804 -364.732919 -364.725503 -364.724559 -364.764465  30.205 -1802.472539 -1813.817902 -1823.893814 -1679.646438
34981    gdb_34982               C#CC1C2C3NC3CN12       2.75496    1.690450    1.458110   2.4563   77.79 -0.2172  0.0345  0.2517   957.3400  0.137064 -380.773167 -380.765857 -380.764913 -380.804673  29.444 -1679.124350 -1689.647049 -1699.129965 -1562.650522
34982    gdb_34983               C#CC1C2C3OC3CN12       2.77542    1.749190    1.503300   1.3400   73.85 -0.2258  0.0260  0.2518   924.2962  0.124295 -400.658963 -400.651761 -400.650817 -400.690412  28.610 -1619.731251 -1629.433168 -1638.323088 -1509.959219
34983    gdb_34984               C#CC1C2CC3CC3C12       2.63724    1.595240    1.380530   0.9170   84.00 -0.2351  0.0437  0.2788  1025.2223  0.160622 -348.696625 -348.689063 -348.688119 -348.728337  31.091 -1928.301899 -1940.444826 -1951.113734 -1799.202590
34984    gdb_34985               C#CC1C2CC3CC3N12       2.71735    1.638570    1.415440   1.3216   80.87 -0.2251  0.0256  0.2507   991.0249  0.148426 -364.729796 -364.722322 -364.721378 -364.761456  30.371 -1800.512829 -1811.821796 -1821.897708 -1677.758263
34985    gdb_34986               C#CC1C2CC3OC3C12       2.72150    1.682630    1.457310   2.4533   76.98 -0.2359  0.0447  0.2807   961.9689  0.136304 -384.624318 -384.616988 -384.616044 -384.655909  29.442 -1746.595373 -1757.106149 -1766.589065 -1630.535073
34986    gdb_34987               C#CC1C2OC3CC3C12       2.79365    1.623310    1.396860   1.6381   77.30 -0.2298  0.0422  0.2720   981.0941  0.136132 -384.611783 -384.604454 -384.603510 -384.643365  29.678 -1738.729548 -1749.240951 -1758.723867 -1622.663600
34987    gdb_34988               N#CC1C2C3CC3CN12       2.69426    1.696620    1.448030   3.3910   75.12 -0.2420  0.0051  0.2471   954.9823  0.138505 -380.839897 -380.832826 -380.831882 -380.871305  28.129 -1720.998026 -1731.670699 -1741.153615 -1604.462702
34988    gdb_34989               N#CC1C2C3NC3CN12       2.77684    1.728630    1.489830   4.9301   72.36 -0.2445  0.0143  0.2587   923.7911  0.126789 -396.881658 -396.874712 -396.873768 -396.912999  27.348 -1598.599258 -1608.461189 -1617.351109 -1488.399265
34989    gdb_34990               N#CC1C2C3OC3CN12       2.79866    1.784350    1.533920   4.6881   68.47 -0.2508  0.0047  0.2555   892.8863  0.114065 -416.765742 -416.758917 -416.757972 -416.796993  26.499 -1538.131863 -1547.181170 -1555.477467 -1434.612958
34990    gdb_34991               N#CC1C2CC3CC3C12       2.64115    1.629490    1.404570   4.2725   78.35 -0.2612  0.0250  0.2862   993.0246  0.150384 -364.805762 -364.798546 -364.797601 -364.837362  28.964 -1848.182177 -1859.653042 -1869.728326 -1725.389961
34991    gdb_34992               N#CC1C2CC3CC3N12       2.71806    1.675800    1.442130   3.3031   75.22 -0.2501  0.0047  0.2548   958.9348  0.138116 -380.836989 -380.829858 -380.828914 -380.868524  28.291 -1719.173230 -1729.808252 -1739.291168 -1602.717599
34992    gdb_34993               N#CC1C2CC3CN3C12       2.73854    1.641370    1.436400   3.4314   75.28 -0.2434  0.0160  0.2595   962.5613  0.138575 -380.840094 -380.833035 -380.832091 -380.871539  28.057 -1721.121645 -1731.801848 -1741.284764 -1604.609539
34993    gdb_34994               N#CC1C2CC3NC3C12       2.72826    1.659860    1.441230   5.5147   75.55 -0.2420  0.0349  0.2769   961.9516  0.138833 -380.848356 -380.841291 -380.840347 -380.879854  28.119 -1726.306124 -1736.982563 -1746.465479 -1609.827276
34994    gdb_34995               N#CC1C2CC3OC3C12       2.74624    1.714110    1.485950   5.8309   71.56 -0.2718  0.0253  0.2971   929.9184  0.126112 -400.733392 -400.726437 -400.725493 -400.764808  27.294 -1666.436118 -1676.293030 -1685.182950 -1556.643379
34995    gdb_34996               N#CC1C2CN3CC3C12       2.74092    1.640210    1.411000   3.7394   74.91 -0.2347  0.0156  0.2503   967.4473  0.138704 -380.841211 -380.834153 -380.833208 -380.872684  27.994 -1721.822573 -1732.503403 -1741.985692 -1605.328037
34996    gdb_34997               N#CC1C2OC3CC3C12       2.79266    1.664710    1.425210   4.6543   71.73 -0.2550  0.0222  0.2772   947.3514  0.125921 -400.720173 -400.713213 -400.712268 -400.751594  27.525 -1658.141077 -1667.994851 -1676.884143 -1548.351475
34997    gdb_34998                C#CC1C2CC=CCC12       2.24299    1.599150    1.526630   0.8856   85.43 -0.2309  0.0359  0.2668  1026.6988  0.160365 -348.725365 -348.717320 -348.716375 -348.757872  31.776 -1946.336508 -1958.176347 -1968.844628 -1817.736068
34998    gdb_34999                C#CC1C2CC=CCN12       2.32429    1.633980    1.559560   1.1136   82.15 -0.2225  0.0308  0.2533   992.8185  0.148288 -364.757643 -364.749706 -364.748762 -364.790102  31.001 -1817.987072 -1829.005502 -1839.081414 -1695.733886
34999    gdb_35000                C#CC1C2CN=COC12       2.46038    1.652130    1.569790   2.0086   74.06 -0.2424  0.0247  0.2671   947.8341  0.125171 -400.706155 -400.698574 -400.697630 -400.738383  29.045 -1649.344656 -1658.808746 -1667.698666 -1540.061453
35000    gdb_35001                N#CC1C2CC=CCC12       2.24814    1.630930    1.555500   4.2372   80.24 -0.2453  0.0210  0.2663   996.2331  0.150233 -364.834152 -364.826486 -364.825542 -364.866482  29.594 -1865.997158 -1877.185643 -1887.261555 -1743.663023
35001    gdb_35002                N#CC1C2CC=CCN12       2.31078    1.683660    1.595560   3.1262   76.99 -0.2463  0.0100  0.2563   960.7410  0.137942 -380.864392 -380.856779 -380.855835 -380.896755  28.957 -1736.368859 -1746.701422 -1756.184338 -1620.432806
35002    gdb_35003                N#CC1C2CN=COC12       2.49024    1.653820    1.584210   4.8900   68.95 -0.2659  0.0079  0.2738   924.4851  0.114839 -416.812169 -416.804933 -416.803988 -416.844303  26.966 -1567.265223 -1576.056624 -1584.352921 -1464.300409
35003    gdb_35004                C#CC12CCC1C2C#N       2.84719    1.316010    1.092610   3.8703   81.85 -0.2568  0.0034  0.2602  1125.4387  0.123949 -363.567940 -363.559817 -363.558873 -363.600585  30.911 -1699.289352 -1708.413960 -1717.303880 -1590.523844
35004    gdb_35005                C#CC12CCN1C2C#N       3.10110    1.302520    1.106380   3.0567   78.33 -0.2568 -0.0116  0.2452  1097.7915  0.112093 -379.599935 -379.591960 -379.591016 -379.632422  30.077 -1570.762331 -1579.090630 -1587.387554 -1468.275051
35005    gdb_35006                C#CC12CNC1C2C#N       2.82058    1.333630    1.088280   5.0817   78.65 -0.2380  0.0040  0.2419  1109.5756  0.112406 -379.597989 -379.589945 -379.589001 -379.630611  30.347 -1569.541199 -1577.826200 -1586.123124 -1467.138632
35006    gdb_35007                C#CC12COC1C2C#N       2.88605    1.334110    1.091990   4.4308   74.69 -0.2617 -0.0047  0.2570  1090.7614  0.099735 -399.477902 -399.470023 -399.469079 -399.510442  29.329 -1506.456464 -1513.956451 -1521.660379 -1410.740006
35007    gdb_35008                C#CC12NCC1C2C#N       2.91730    1.321820    1.101260   5.2813   78.63 -0.2366  0.0008  0.2374  1104.2607  0.112342 -379.597572 -379.589537 -379.588593 -379.630188  30.304 -1569.279527 -1577.570176 -1585.867100 -1466.873196
35008    gdb_35009                C#CC12OCC1C2C#N       2.98237    1.335760    1.116730   4.8086   75.00 -0.2570 -0.0076  0.2495  1079.8703  0.099645 -399.477093 -399.469227 -399.468283 -399.509603  29.310 -1505.948809 -1513.456954 -1521.160882 -1410.213526
35009    gdb_35010                C#CC1C2CCC12C#C       2.81701    1.307430    1.083290   0.7408   87.84 -0.2352  0.0219  0.2571  1155.0479  0.134154 -347.460899 -347.452407 -347.451463 -347.493690  33.089 -1780.724332 -1790.506570 -1799.989486 -1665.673067
35010    gdb_35011                C#CC1C2CCC12C#N       2.81855    1.315230    1.089240   4.1038   81.41 -0.2651  0.0027  0.2678  1127.0725  0.124121 -363.567441 -363.559359 -363.558414 -363.600037  30.782 -1698.976225 -1708.126561 -1717.015854 -1590.179970
35011    gdb_35012                C#CC1C2CNC12C#N       2.90025    1.319930    1.099400   3.7497   78.32 -0.2415 -0.0029  0.2387  1105.2913  0.112423 -379.594851 -379.586835 -379.585891 -379.627450  30.225 -1567.572075 -1575.874647 -1584.171571 -1465.155076
35012    gdb_35013                C#CC1C2COC12C#C       2.95699    1.326550    1.109040   1.8735   80.90 -0.2333  0.0088  0.2420  1108.1700  0.109888 -383.370978 -383.362739 -383.361795 -383.403659  31.459 -1587.964863 -1596.128127 -1604.425051 -1485.959510
35013    gdb_35014                C#CC1C2COC12C#N       2.96590    1.332700    1.114460   4.4217   74.62 -0.2591 -0.0142  0.2449  1081.3703  0.099667 -399.473885 -399.466021 -399.465077 -399.506395  29.290 -1503.935760 -1511.445160 -1519.149088 -1408.200477
35014    gdb_35015                C#CC1C2NCC12C#N       2.79863    1.332340    1.086690   3.3313   78.31 -0.2439  0.0021  0.2461  1110.1648  0.112607 -379.597037 -379.589032 -379.588088 -379.629631  30.181 -1568.943810 -1577.253284 -1585.550208 -1466.523674
35015    gdb_35016                C#CC1C2OCC12C#C       2.86295    1.324420    1.083740   1.1567   80.62 -0.2414  0.0144  0.2557  1119.3771  0.109974 -383.372013 -383.363763 -383.362818 -383.404721  31.480 -1588.614335 -1596.770697 -1605.066993 -1486.625924
35016    gdb_35017                C#CC1C2OCC12C#N       2.86708    1.331710    1.089380   2.6476   74.49 -0.2629 -0.0061  0.2568  1091.7788  0.099870 -399.476766 -399.468915 -399.467971 -399.509282  29.210 -1505.743614 -1513.261171 -1520.965099 -1410.012095
35017    gdb_35018                C#CC1N2CCC12C#C       3.07006    1.293340    1.096060   1.5697   84.25 -0.2329  0.0073  0.2402  1127.4958  0.122427 -363.495053 -363.486731 -363.485787 -363.527683  32.157 -1653.552103 -1662.551838 -1671.441758 -1544.777183
35018    gdb_35019                C#CC1N2CCC12C#N       3.07289    1.300130    1.101320   4.5053   77.88 -0.2581 -0.0137  0.2444  1100.3346  0.112233 -379.599250 -379.591309 -379.590365 -379.631695  29.971 -1570.332487 -1578.682122 -1586.979046 -1467.818852
35019    gdb_35020                N#CC1C2CCC12C#N       2.85270    1.322910    1.098460   3.5211   75.61 -0.2980 -0.0167  0.2813  1097.9095  0.113796 -379.672293 -379.664553 -379.663609 -379.704745  28.725 -1616.167627 -1624.643391 -1632.940315 -1513.658385
35020    gdb_35021                N#CC1C2CNC12C#N       2.92653    1.327980    1.106930   4.4041   72.53 -0.2607 -0.0207  0.2400  1077.2817  0.102045 -395.699741 -395.692067 -395.691123 -395.732180  28.218 -1484.787323 -1492.415322 -1500.119250 -1388.647297
35021    gdb_35022                N#CC1C2COC12C#N       2.99766    1.340350    1.121670   4.4860   68.88 -0.2872 -0.0314  0.2558  1053.7097  0.089311 -415.577617 -415.570103 -415.569159 -415.609956  27.259 -1420.424352 -1427.264200 -1434.375132 -1330.959139
35022    gdb_35023                N#CC1C2NCC12C#N       2.83281    1.339080    1.093840   4.0499   72.59 -0.2618 -0.0166  0.2452  1082.2519  0.102224 -395.701850 -395.694188 -395.693243 -395.734281  28.173 -1486.110739 -1493.746269 -1501.449569 -1389.965693
35023    gdb_35024                N#CC1C2OCC12C#N       2.89359    1.340400    1.097440   2.3941   68.75 -0.2904 -0.0261  0.2643  1063.7361  0.089514 -415.580303 -415.572800 -415.571856 -415.612654  27.179 -1422.109842 -1428.956592 -1436.067524 -1332.652158
35024    gdb_35025                N#CC1N2CCC12C#N       3.10859    1.308430    1.111480   2.3870   72.13 -0.2852 -0.0335  0.2518  1071.1235  0.101797 -395.701773 -395.694158 -395.693214 -395.734077  27.995 -1486.062421 -1493.727444 -1501.431372 -1389.837681
35025    gdb_35026                C#CC1C2CCC1C=C2       3.20545    1.455960    1.421240   0.5447   84.63 -0.2398  0.0117  0.2515  1010.3887  0.161505 -348.732281 -348.724965 -348.724021 -348.763589  30.493 -1950.676360 -1962.973654 -1973.642562 -1821.323537
35026    gdb_35027                C#CC1C2COC1C=C2       3.39504    1.477870    1.437460   1.5482   77.91 -0.2402 -0.0022  0.2380   969.1090  0.137300 -384.648678 -384.641597 -384.640653 -384.679855  28.994 -1761.881492 -1772.548518 -1782.031434 -1645.561404
35027    gdb_35028                N#CC1C2CCC1C=C2       3.20472    1.471070    1.436620   3.9446   79.01 -0.2564 -0.0055  0.2509   982.2403  0.151279 -364.840824 -364.833859 -364.832915 -364.871986  28.393 -1870.183898 -1881.812267 -1891.888179 -1747.116833
35028    gdb_35029                N#CC1C2COC1C=C2       3.39603    1.491800    1.451910   4.4879   72.34 -0.2604 -0.0200  0.2404   941.7400  0.127016 -400.756045 -400.749311 -400.748367 -400.787069  26.928 -1680.651080 -1690.646670 -1699.536590 -1570.612356
35029    gdb_35030                 C#CC1C2CCC1CC2       2.96640    1.394430    1.363360   0.6936   86.71 -0.2515  0.0554  0.3069  1077.2887  0.185525 -349.949623 -349.941869 -349.940925 -349.981500  31.884 -2086.717801 -2100.517352 -2112.372252 -1944.351069
35030    gdb_35031                 C#CC1C2CCC1OC2       3.10155    1.422780    1.381730   1.2207   79.79 -0.2392  0.0479  0.2871  1027.7216  0.161383 -385.869584 -385.862099 -385.861154 -385.901242  30.376 -1900.159375 -1912.349993 -1923.018273 -1770.770157
35031    gdb_35032                 C#CC1C2COC1CO2       3.27690    1.444570    1.398040   0.8177   73.16 -0.2476  0.0429  0.2905   985.7723  0.137218 -421.786439 -421.779211 -421.778267 -421.817919  28.852 -1711.651907 -1722.226061 -1731.708977 -1595.265930
35032    gdb_35033                 C#CC1C2COC1OC2       3.28202    1.446820    1.402480   2.2721   72.75 -0.2522  0.0427  0.2949   984.4261  0.137539 -421.794609 -421.787432 -421.786488 -421.826074  28.633 -1716.778655 -1727.384812 -1736.867728 -1600.383266
35033    gdb_35034                 N#CC1C2CCC1CC2       2.96486    1.408020    1.377150   4.1459   81.25 -0.2993  0.0374  0.3367  1048.6758  0.175356 -366.058806 -366.051412 -366.050468 -366.090537  29.749 -2006.626945 -2019.763218 -2031.025122 -1870.545971
35034    gdb_35035                 N#CC1C2CCC1OC2       3.09958    1.436930    1.395900   3.0628   74.50 -0.2599  0.0282  0.2881   999.4046  0.151135 -401.977478 -401.970343 -401.969399 -402.008989  28.283 -1819.259660 -1830.780725 -1840.856637 -1696.155572
35035    gdb_35036                 N#CC1C2CCN1CC2       3.07375    1.445410    1.422300   4.4366   77.64 -0.2461  0.0232  0.2692  1011.2489  0.163821 -382.086355 -382.079200 -382.078256 -382.117810  28.815 -1875.310019 -1887.707087 -1898.375995 -1745.433226
35036    gdb_35037                 N#CC1C2CNC1CN2       3.13666    1.429970    1.390960   4.7032   75.20 -0.2314  0.0352  0.2667  1001.4794  0.152495 -398.132871 -398.125694 -398.124749 -398.164392  28.593 -1755.895056 -1767.389139 -1777.464423 -1632.437053
35037    gdb_35038                 N#CC1C2COC1CN2       3.21829    1.442410    1.399640   4.3356   71.75 -0.2468  0.0283  0.2751   980.7092  0.139717 -418.013496 -418.006469 -418.005525 -418.044926  27.698 -1693.257108 -1703.956764 -1713.439680 -1576.479566
35038    gdb_35039                 N#CC1C2COC1CO2       3.27517    1.457830    1.410990   3.2644   67.96 -0.2669  0.0218  0.2887   958.3187  0.126919 -437.893174 -437.886295 -437.885350 -437.924496  26.794 -1630.024909 -1639.928883 -1648.818176 -1519.917159
35039    gdb_35040                 N#CC1C2COC1OC2       3.28187    1.460380    1.416540   3.9080   67.56 -0.2729  0.0216  0.2945   956.6148  0.127256 -437.901385 -437.894558 -437.893614 -437.932692  26.570 -1635.177385 -1645.113990 -1654.003910 -1525.060223
35040    gdb_35041                C#CC1C2C=CCCN12       2.66005    1.428450    1.419360   1.2102   83.36 -0.2171  0.0083  0.2254  1040.0371  0.148460 -364.756528 -364.748679 -364.747735 -364.788770  30.981 -1817.287399 -1828.361051 -1838.436963 -1694.898044
35041    gdb_35042                C#CC1C2CCC=CC12       2.54558    1.403440    1.393380   0.8770   86.46 -0.2266  0.0167  0.2434  1073.2466  0.160467 -348.723618 -348.715613 -348.714668 -348.756068  31.825 -1945.240249 -1957.105190 -1967.773470 -1816.604042
35042    gdb_35043                C#CC1C2CCN=CN12       2.39117    1.688720    1.555600   2.2480   78.35 -0.2331 -0.0059  0.2272   963.8400  0.137000 -380.812513 -380.804745 -380.803801 -380.844697  30.000 -1703.814319 -1714.049619 -1723.532535 -1587.765942
35043    gdb_35044                C#CC1C2COC=NC12       2.41528    1.715900    1.595250   2.2444   74.55 -0.2363  0.0137  0.2499   935.9896  0.125250 -400.707687 -400.700016 -400.699072 -400.740138  29.055 -1650.305999 -1659.713614 -1668.603534 -1541.162732
35044    gdb_35045                C#CC1C2OCC=CC12       2.59891    1.482590    1.466490   1.7155   79.73 -0.2284  0.0064  0.2349  1010.0110  0.135954 -384.636760 -384.628920 -384.627975 -384.669155  30.429 -1754.402840 -1764.593586 -1774.075875 -1638.847058
35045    gdb_35046                N#CC1C2C=CCCN12       2.67333    1.452960    1.441600   3.1801   77.92 -0.2399 -0.0076  0.2324  1008.7904  0.138217 -380.863237 -380.855742 -380.854798 -380.895343  28.875 -1735.644086 -1746.050695 -1755.533611 -1619.546763
35046    gdb_35047                N#CC1C2CCC=CC12       2.56696    1.420360    1.412470   4.1864   81.00 -0.2475  0.0022  0.2497  1043.1654  0.150408 -364.832173 -364.824575 -364.823631 -364.864382  29.601 -1864.755318 -1875.986474 -1886.062386 -1742.345254
35047    gdb_35048                N#CC1C2CCN=CN12       2.40127    1.716340    1.586230   3.8104   72.99 -0.2513 -0.0238  0.2275   934.5412  0.126687 -396.917043 -396.909644 -396.908700 -396.949018  27.934 -1620.803664 -1630.381334 -1639.271254 -1511.001511
35048    gdb_35049                N#CC1C2COC=NC12       2.43692    1.734170    1.619130   4.7508   69.32 -0.2554 -0.0046  0.2508   909.3828  0.115009 -416.814286 -416.806984 -416.806040 -416.846544  26.927 -1568.593660 -1577.343645 -1585.640569 -1465.706657
35049    gdb_35050                N#CC1C2NCC=CC12       2.33818    1.671700    1.560240   4.6107   76.86 -0.2227 -0.0022  0.2205   964.5263  0.139076 -380.866939 -380.859480 -380.858536 -380.898808  29.113 -1737.967124 -1748.396324 -1757.879240 -1621.721082
35050    gdb_35051                N#CC1C2OCC=CC12       2.60858    1.508980    1.495850   4.7518   74.37 -0.2552 -0.0084  0.2467   977.9404  0.125807 -400.745217 -400.737763 -400.736819 -400.777425  28.248 -1673.856412 -1683.400197 -1692.290117 -1564.560660
35051    gdb_35052                 C#CC1C2CCCCC12       2.28580    1.451110    1.406140   0.7810   87.45 -0.2370  0.0457  0.2827  1101.2979  0.184592 -349.930347 -349.922097 -349.921152 -349.962843  33.209 -2074.621938 -2088.110244 -2099.964516 -1932.643634
35052    gdb_35053                 C#CC1C2CCCCN12       2.37170    1.484610    1.430730   1.1759   84.40 -0.2180  0.0333  0.2513  1067.2459  0.172561 -365.963104 -365.954975 -365.954031 -365.995483  32.435 -1946.573079 -1959.248133 -1970.510037 -1810.898730
35053    gdb_35054                 C#CC1C2CCCOC12       2.39691    1.474860    1.443410   1.4883   80.67 -0.2207  0.0432  0.2639  1050.3149  0.160413 -385.844131 -385.836096 -385.835152 -385.876527  31.777 -1884.187389 -1896.032876 -1906.701784 -1755.261272
35054    gdb_35055                 C#CC1C2CCOCC12       2.37189    1.532710    1.461510   1.7866   80.77 -0.2348  0.0475  0.2823  1036.8309  0.160543 -385.847085 -385.839083 -385.838139 -385.879476  31.538 -1886.041050 -1897.907246 -1908.576154 -1757.111796
35055    gdb_35056                 C#CC1C2COCCN12       2.43420    1.581840    1.498620   0.5360   77.65 -0.2235  0.0308  0.2543  1000.6735  0.148432 -401.878806 -401.870914 -401.869970 -401.911118  30.740 -1757.342092 -1768.388133 -1778.464045 -1634.740639
35056    gdb_35057                 C#CC1C2COCOC12       2.49174    1.573650    1.497180   2.2418   73.77 -0.2356  0.0468  0.2823   985.8755  0.136487 -421.768267 -421.760517 -421.759572 -421.800555  29.917 -1700.248813 -1710.495408 -1719.977696 -1584.369864
35057    gdb_35058                 C#CC1C2OCCOC12       2.51138    1.519950    1.485320   1.2055   74.19 -0.2225  0.0444  0.2669   997.5226  0.135976 -421.757118 -421.749275 -421.748331 -421.789451  30.338 -1693.252715 -1703.440951 -1712.923867 -1577.402004
35058    gdb_35059                 N#CC1C2CCCCC12       2.29058    1.478720    1.435540   4.0712   81.89 -0.2769  0.0278  0.3047  1068.3151  0.174456 -366.039408 -366.031522 -366.030578 -366.071780  31.024 -1994.454525 -2007.282064 -2018.543968 -1858.775784
35059    gdb_35060                 N#CC1C2CCCCN12       2.37218    1.515780    1.463520   3.0566   78.85 -0.2412  0.0124  0.2536  1033.9816  0.162216 -382.070244 -382.062450 -382.061505 -382.102507  30.383 -1865.200221 -1877.196311 -1887.864592 -1735.830456
35060    gdb_35061                 N#CC1C2CCCOC12       2.40536    1.501020    1.471800   4.1175   75.18 -0.2456  0.0246  0.2702  1018.2952  0.150267 -401.952697 -401.945038 -401.944094 -401.984936  29.607 -1803.709360 -1814.901610 -1824.977522 -1681.062098
35061    gdb_35062                 N#CC1C2CCOCC12       2.38069    1.557260    1.490640   5.1291   75.43 -0.2597  0.0288  0.2886  1006.2036  0.150370 -401.955320 -401.947688 -401.946744 -401.987566  29.377 -1805.355316 -1816.564509 -1826.640421 -1682.712447
35062    gdb_35063                 N#CC1C2COCCN12       2.44354    1.608200    1.529420   3.8474   72.34 -0.2457  0.0097  0.2553   970.3763  0.138177 -417.984942 -417.977409 -417.976465 -418.017100  28.648 -1675.339216 -1685.721352 -1695.204268 -1559.018500
35063    gdb_35064                 N#CC1C2COCOC12       2.50515    1.593540    1.524370   5.4975   68.59 -0.2682  0.0272  0.2954   956.7492  0.126279 -437.875916 -437.868554 -437.867610 -437.907997  27.775 -1619.195358 -1628.796246 -1637.686166 -1509.563888
35064    gdb_35065                 N#CC1C2NCCNC12       2.44812    1.491640    1.462780   5.8239   76.04 -0.2223  0.0321  0.2545  1019.2030  0.151018 -398.110043 -398.102177 -398.101233 -398.142412  30.558 -1741.570281 -1752.632009 -1762.707922 -1618.644405
35065    gdb_35066                 N#CC1C2NCCOC12       2.50614    1.505120    1.477320   5.0971   72.58 -0.2314  0.0305  0.2620   996.0554  0.138278 -417.988538 -417.980827 -417.979883 -418.020878  29.473 -1677.595738 -1687.866178 -1697.349094 -1561.389229
35066    gdb_35067                 N#CC1C2OCCOC12       2.51702    1.552550    1.518690   4.3686   68.83 -0.2492  0.0250  0.2742   964.2999  0.125783 -437.865438 -437.857979 -437.857035 -437.897589  28.178 -1612.620319 -1622.160338 -1631.050258 -1503.032775
35067    gdb_35068              C#CC1C=C2CC3C1C23       3.79773    1.341770    1.285110   1.0263   85.17 -0.2155 -0.0392  0.1763  1031.4930  0.135702 -347.412093 -347.404932 -347.403988 -347.443523  29.318 -1750.098128 -1760.715580 -1770.198496 -1634.192823
35068    gdb_35069              C#CC1C=C2CC3C2N13       3.74543    1.419740    1.365490   1.0808   81.05 -0.2179 -0.0535  0.1643   979.5783  0.123615 -363.441513 -363.434436 -363.433492 -363.472864  28.670 -1619.955272 -1629.736254 -1638.626174 -1510.377767
35069    gdb_35070              C#CC1C=C2CN3C1C23       3.90429    1.356350    1.302700   0.4364   81.70 -0.2181 -0.0464  0.1717  1004.2277  0.123949 -363.445248 -363.438158 -363.437214 -363.476651  28.600 -1622.299018 -1632.071843 -1640.961763 -1512.754144
35070    gdb_35071              C#CC1N=C2CC3C1N23       4.05083    1.372640    1.309730   2.2908   76.29 -0.2453 -0.0534  0.1919   985.1134  0.112539 -379.524281 -379.517410 -379.516465 -379.555523  27.409 -1523.288765 -1532.309835 -1540.606131 -1420.020237
35071    gdb_35072              C#CC1N=C2NC3C1C23       4.04701    1.359290    1.287410   3.8376   77.53 -0.2326 -0.0627  0.1699   992.9897  0.111577 -379.483634 -379.476645 -379.475701 -379.514930  28.192 -1497.782407 -1506.729430 -1515.026354 -1394.547764
35072    gdb_35073              C#CC1N=C2OC3C1C23       4.01133    1.385820    1.315190   3.7365   73.28 -0.2254 -0.0685  0.1570   964.3240  0.098501 -399.361369 -399.354358 -399.353414 -399.392749  27.863 -1433.330957 -1441.375623 -1449.079551 -1336.886589
35073    gdb_35074              N#CC1C=C2CC3C1C23       3.82735    1.348290    1.287240   3.9854   79.46 -0.2337 -0.0567  0.1770  1005.4022  0.125527 -363.520065 -363.513289 -363.512345 -363.551285  27.178 -1669.247359 -1679.217222 -1688.107142 -1559.587651
35074    gdb_35075              N#CC1C=C2CC3C2N13       3.78531    1.423920    1.364210   3.9579   75.40 -0.2367 -0.0718  0.1649   955.8925  0.113288 -379.547531 -379.540811 -379.539867 -379.578703  26.631 -1537.878349 -1546.994173 -1555.291097 -1434.565895
35075    gdb_35076              N#CC1C=C2CN3C1C23       3.94029    1.361850    1.302950   3.5981   76.15 -0.2359 -0.0641  0.1718   979.0862  0.113723 -379.551918 -379.545207 -379.544262 -379.583115  26.493 -1540.631231 -1549.752702 -1558.048999 -1437.334465
35076    gdb_35077              N#CC1N=C2CC3C1N23       4.07014    1.383360    1.317650   4.0216   70.67 -0.2666 -0.0725  0.1941   957.2980  0.102236 -395.629927 -395.623425 -395.622481 -395.660969  25.336 -1440.978410 -1449.341850 -1457.045778 -1343.961753
35077    gdb_35078              N#CC1N=C2NC3C1C23       4.07222    1.368490    1.293270   6.6629   71.61 -0.2534 -0.0818  0.1716   965.6798  0.101290 -395.589652 -395.583036 -395.582092 -395.620744  26.101 -1415.705485 -1423.997389 -1431.701317 -1318.720204
35078    gdb_35079                C#CC1C=CC2CC1C2       3.28974    1.403560    1.236160   0.7268   85.57 -0.2389  0.0117  0.2507  1072.6347  0.161040 -348.714726 -348.707247 -348.706303 -348.746384  30.780 -1939.660439 -1951.855449 -1962.524357 -1810.527245
35079    gdb_35080                C#CC1C=CC2CC1O2       3.41302    1.433730    1.259000   1.9633   78.28 -0.2407 -0.0041  0.2366  1029.6957  0.136729 -384.633528 -384.626223 -384.625278 -384.665137  29.415 -1752.374731 -1762.901194 -1772.383483 -1636.325726
35080    gdb_35081                C#CC1C=CC2CN1C2       3.38485    1.455260    1.276400   1.5352   82.04 -0.2158  0.0057  0.2215  1032.0926  0.149089 -364.739020 -364.731685 -364.730741 -364.770518  30.025 -1806.300972 -1817.697163 -1827.773075 -1683.444750
35081    gdb_35082                N#CC1C=CC2CC1C2       3.29525    1.414350    1.242450   4.2020   80.04 -0.2577 -0.0065  0.2511  1045.2369  0.150886 -364.823434 -364.816330 -364.815386 -364.854909  28.642 -1859.271516 -1870.812662 -1880.888574 -1736.400862
35082    gdb_35083                N#CC1C=CC2CC1N2       3.35919    1.433390    1.255350   5.2836   76.65 -0.2410 -0.0115  0.2295  1022.6061  0.139374 -380.856425 -380.849431 -380.848487 -380.887821  27.976 -1731.369495 -1742.090486 -1751.573402 -1614.826641
35083    gdb_35084                N#CC1C=CC2CC1O2       3.42088    1.445390    1.265500   5.2240   72.80 -0.2599 -0.0228  0.2371  1002.4758  0.126541 -400.741178 -400.734252 -400.733308 -400.772595  27.284 -1671.321903 -1681.197012 -1690.086932 -1561.529791
35084    gdb_35085                N#CC1C=CC2CN1C2       3.39268    1.465870    1.281970   4.7555   76.50 -0.2351 -0.0130  0.2221  1005.7138  0.138880 -380.846510 -380.839542 -380.838598 -380.877831  27.924 -1725.147743 -1735.885049 -1745.367965 -1608.557826
35085    gdb_35086                C#CC1C=CC2CCC12       3.03667    1.445750    1.137060   0.7103   85.95 -0.2405  0.0164  0.2569  1110.6999  0.160283 -348.720224 -348.712383 -348.711439 -348.752534  31.232 -1943.110484 -1955.078336 -1965.747244 -1814.386425
35086    gdb_35087                C#CC1C=CC2CCN12       3.11975    1.514800    1.171860   1.2861   82.38 -0.2173  0.0110  0.2283  1067.5579  0.148543 -364.754388 -364.746708 -364.745764 -364.786494  30.325 -1815.944530 -1827.124230 -1837.200142 -1693.469833
35087    gdb_35088                C#CC1C=CC2COC12       3.02587    1.539220    1.188960   2.1129   79.07 -0.2435  0.0083  0.2518  1048.4700  0.136462 -384.640365 -384.632774 -384.631830 -384.672578  29.451 -1756.665010 -1767.012006 -1776.494922 -1640.995021
35088    gdb_35089                C#CC1C=CC2OCC12       3.08561    1.475190    1.161640   1.6661   78.01 -0.2446  0.0015  0.2461  1059.2813  0.136590 -384.640587 -384.633007 -384.632062 -384.672805  29.458 -1756.804317 -1767.158215 -1776.640504 -1641.137465
35089    gdb_35090                C#CC1N=CN2CCC12       3.07968    1.534950    1.188770   2.6523   78.23 -0.2297  0.0083  0.2380  1043.7051  0.137574 -380.819821 -380.812268 -380.811324 -380.852063  29.139 -1708.400155 -1718.770369 -1728.253285 -1592.388174
35090    gdb_35091                N#CC1C=CC2CCC12       3.03191    1.464200    1.147360   4.1681   80.47 -0.2608 -0.0014  0.2594  1080.7309  0.150129 -364.829267 -364.821794 -364.820850 -364.861431  29.085 -1862.931776 -1874.241371 -1884.317283 -1740.493475
35091    gdb_35092                N#CC1C=CC2CCN12       3.10984    1.536640    1.183390   4.0763   76.96 -0.2364 -0.0073  0.2290  1037.9090  0.138280 -380.861892 -380.854555 -380.853611 -380.893883  28.251 -1734.800086 -1745.305842 -1754.788758 -1618.630600
35092    gdb_35093                N#CC1C=CC2COC12       3.01870    1.564360    1.204090   5.5319   73.67 -0.2657 -0.0099  0.2558  1017.2867  0.126331 -400.748549 -400.741351 -400.740407 -400.780536  27.302 -1675.947272 -1685.651699 -1694.541619 -1566.512840
35093    gdb_35094                N#CC1C=CC2OCC12       3.08387    1.493660    1.171950   3.7029   72.72 -0.2593 -0.0168  0.2425  1030.0333  0.126389 -400.748210 -400.741002 -400.740058 -400.780241  27.335 -1675.734547 -1685.432698 -1694.322618 -1566.327725
35094    gdb_35095                N#CC1N=CN2CCC12       3.07069    1.557520    1.201280   4.6077   72.95 -0.2466 -0.0107  0.2358  1014.2180  0.127318 -396.927013 -396.919807 -396.918863 -396.959125  27.061 -1627.059928 -1636.758708 -1645.648628 -1517.343745
35095    gdb_35096                C#CC1C=CC=CC=C1       2.29445    1.603720    1.454630   0.6832   87.32 -0.2210 -0.0390  0.1821  1018.3958  0.136787 -347.530888 -347.523046 -347.522102 -347.563041  30.827 -1824.643060 -1834.833178 -1844.316094 -1709.191444
35096    gdb_35097                N#CC1C=CC=CC=C1       2.28709    1.648070    1.495840   4.0041   82.06 -0.2380 -0.0544  0.1837   983.0857  0.126556 -363.640152 -363.632696 -363.631752 -363.672073  28.705 -1744.603032 -1754.146189 -1763.036109 -1635.383208
35097    gdb_35098                C#CC1C=CCC11CC1       2.26591    1.736720    1.115100   0.6859   86.06 -0.2427  0.0194  0.2621  1120.7951  0.158889 -348.716415 -348.708093 -348.707149 -348.749593  32.744 -1940.720302 -1952.386322 -1963.055230 -1812.540921
35098    gdb_35099                C#CC1C=CCC11CN1       2.29264    1.744510    1.116370   1.0929   82.46 -0.2401  0.0141  0.2542  1099.4073  0.147825 -364.758296 -364.750146 -364.749202 -364.791444  31.757 -1818.396835 -1829.281606 -1839.357518 -1696.576003
35099    gdb_35100                C#CC1C=CCC11CO1       2.23070    1.741610    1.151240   1.4828   78.74 -0.2494  0.0117  0.2611  1079.7895  0.134866 -384.642187 -384.634083 -384.633139 -384.675318  31.141 -1757.808331 -1767.833415 -1777.316331 -1642.714396
35100    gdb_35101                C#CC1N=CNC11CC1       2.30543    1.812160    1.152930   2.9766   78.66 -0.2201  0.0207  0.2408  1061.9023  0.136113 -380.823764 -380.815725 -380.814780 -380.856463  31.288 -1710.874423 -1720.939667 -1730.421956 -1595.149213
35101    gdb_35102                C#CC1N=COC11CC1       2.34788    1.793250    1.177340   1.8282   74.52 -0.2470  0.0121  0.2591  1040.8628  0.123668 -400.705205 -400.697316 -400.696372 -400.738093  30.069 -1648.748522 -1658.019340 -1666.909260 -1539.879476
35102    gdb_35103                N#CC1C=CCC11CC1       2.16543    1.770490    1.153510   4.1266   80.67 -0.2629  0.0008  0.2637  1090.7889  0.148759 -364.825370 -364.817394 -364.816450 -364.858648  30.561 -1860.486374 -1871.480332 -1881.556244 -1738.747118
35103    gdb_35104                N#CC1C=CCC11CN1       2.19376    1.776290    1.154510   2.8363   77.31 -0.2588 -0.0036  0.2552  1069.2230  0.137540 -380.866486 -380.858673 -380.857728 -380.899644  29.650 -1737.682863 -1747.889924 -1757.372212 -1622.245679
35104    gdb_35105                N#CC1C=CCC11CO1       2.22865    1.767650    1.159160   3.2097   73.57 -0.2730 -0.0069  0.2661  1052.4290  0.124628 -400.750284 -400.742556 -400.741612 -400.783206  29.013 -1677.036000 -1686.407847 -1695.297767 -1568.188289
35105    gdb_35106                N#CC1N=CNC11CC1       2.28855    1.846600    1.167020   5.4490   73.44 -0.2366  0.0023  0.2389  1033.4433  0.125830 -396.931410 -396.923701 -396.922757 -396.964033  29.234 -1629.819086 -1639.202228 -1648.092148 -1520.423559
35106    gdb_35107                N#CC1N=COC11CC1       2.34853    1.820290    1.187750   4.2393   69.40 -0.2658 -0.0076  0.2582  1013.1091  0.113417 -416.811566 -416.804052 -416.803108 -416.844182  27.962 -1566.886835 -1575.503789 -1583.800713 -1464.224481
35107    gdb_35108                C#CC1C=CCC2CC12       3.12174    1.376960    1.079560   0.9226   86.13 -0.2448  0.0200  0.2648  1147.0669  0.160264 -348.721104 -348.713084 -348.712140 -348.753622  31.898 -1943.662692 -1955.518219 -1966.187127 -1815.069155
35108    gdb_35109                C#CC1C=CCC2CN12       3.23547    1.426890    1.117910   1.6434   82.70 -0.2276  0.0127  0.2403  1102.1426  0.148152 -364.752997 -364.745083 -364.744139 -364.785471  31.115 -1815.071665 -1826.104528 -1836.180440 -1692.827892
35109    gdb_35110                C#CC1C=CCC2NC12       3.17173    1.395940    1.089830   1.9321   82.97 -0.2388  0.0231  0.2619  1123.9594  0.148955 -364.763053 -364.755196 -364.754252 -364.795414  31.012 -1821.381896 -1832.450527 -1842.526439 -1699.067214
35110    gdb_35111                C#CC1C=CCC2OC12       3.21594    1.410930    1.102780   2.0872   79.25 -0.2516  0.0146  0.2662  1100.7434  0.136080 -384.647197 -384.639410 -384.638465 -384.679607  30.255 -1760.952151 -1771.176155 -1780.658444 -1645.405782
35111    gdb_35112                C#CC1N=COC2CC12       3.19117    1.479080    1.150390   2.1994   74.22 -0.2550  0.0160  0.2710  1046.5699  0.124868 -400.700617 -400.693044 -400.692099 -400.732941  29.241 -1645.869511 -1655.338622 -1664.227914 -1536.646549
35112    gdb_35113                N#CC1C=CCC2CC12       3.11450    1.390750    1.085980   4.4244   80.68 -0.2627  0.0025  0.2652  1118.0324  0.150090 -364.830129 -364.822485 -364.821541 -364.862459  29.768 -1863.472689 -1874.674980 -1884.750892 -1741.138555
35113    gdb_35114                N#CC1C=CCC2CN12       3.23781    1.438030    1.123180   4.7781   77.29 -0.2466 -0.0053  0.2413  1074.7133  0.137890 -380.860563 -380.853008 -380.852064 -380.892873  29.048 -1733.966127 -1744.335085 -1753.818002 -1617.996816
35114    gdb_35115                N#CC1C=CCC2NC12       3.16206    1.413410    1.098870   5.0940   77.52 -0.2551  0.0052  0.2603  1093.5241  0.138760 -380.871926 -380.864443 -380.863499 -380.904117  28.887 -1741.096512 -1751.510651 -1760.993567 -1625.052527
35115    gdb_35116                N#CC1C=CCC2OC12       3.21387    1.423820    1.108610   5.3620   73.84 -0.2709 -0.0039  0.2670  1072.7022  0.125847 -400.754690 -400.747273 -400.746329 -400.786925  28.158 -1679.800805 -1689.367807 -1698.257727 -1570.521995
35116    gdb_35117                N#CC1C=CCN2CC12       3.22345    1.409720    1.107530   3.5668   77.47 -0.2434 -0.0057  0.2377  1084.1331  0.138110 -380.861818 -380.854275 -380.853330 -380.894138  28.954 -1734.753651 -1745.130139 -1754.612428 -1618.790615
35117    gdb_35118                N#CC1N=COC2CC12       3.19256    1.494620    1.158720   4.6878   69.01 -0.2743 -0.0032  0.2711  1018.1249  0.114620 -416.808120 -416.800915 -416.799971 -416.840255  27.144 -1564.724439 -1573.535293 -1581.832217 -1461.760253
35118    gdb_35119                 C#CC1C=CCCC=C1       2.83904    1.266770    1.010050   0.8044   89.16 -0.2435  0.0099  0.2534  1229.8651  0.159897 -348.721719 -348.713184 -348.712239 -348.755472  32.797 -1944.048610 -1955.580970 -1966.249251 -1816.230047
35119    gdb_35120                 C#CC1C=CCOC=N1       2.50009    1.532070    1.342720   2.1323   75.65 -0.2456 -0.0168  0.2288  1019.7759  0.124654 -400.699999 -400.691998 -400.691054 -400.732678  30.174 -1645.481710 -1654.682247 -1663.572167 -1536.481514
35120    gdb_35121                 N#CC1C=CCCC=C1       2.42983    1.443760    1.226680   4.0909   82.18 -0.2591 -0.0064  0.2527  1103.5149  0.149698 -364.830711 -364.822616 -364.821672 -364.863860  30.686 -1863.837899 -1874.757184 -1884.833096 -1742.017695
35121    gdb_35122                 N#CC1C=CCNC=N1       2.31933    1.631530    1.443350   4.9641   74.08 -0.2359 -0.0189  0.2170   987.0237  0.126800 -396.934140 -396.926105 -396.925161 -396.966902  29.633 -1631.532185 -1640.710759 -1649.600679 -1522.223882
35122    gdb_35123                 N#CC1C=CCOC=N1       2.49197    1.565400    1.368590   3.8729   70.38 -0.2651 -0.0358  0.2294   987.6681  0.114392 -416.807283 -416.799650 -416.798706 -416.839790  28.065 -1564.199214 -1572.741494 -1581.038418 -1461.468461
35123    gdb_35124               C#CC1CC(C1)C1CC1       6.03895    0.753570    0.713930   0.8569   90.47 -0.2527  0.0516  0.3043  1615.7543  0.181939 -349.897750 -349.888639 -349.887695 -349.932113  34.823 -2054.167027 -2067.115047 -2078.969947 -1913.360282
35124    gdb_35125               C#CC1CC(C1)C1CO1       5.20718    0.842270    0.820750   1.4298   81.77 -0.2560  0.0514  0.3074  1428.9828  0.158358 -385.820882 -385.812167 -385.811223 -385.854800  32.801 -1869.598432 -1881.017213 -1891.686121 -1741.627384
35125    gdb_35126               C#CC1CC(C1)N1CC1       4.43777    0.834600    0.826770   0.9961   86.64 -0.2333  0.0525  0.2858  1472.1065  0.170107 -365.933730 -365.924845 -365.923901 -365.967864  33.785 -1928.140629 -1940.341287 -1951.603191 -1793.567559
35126    gdb_35127               C#CC1CC(O1)C1CC1       5.53371    0.799240    0.766120   1.7940   83.22 -0.2505  0.0261  0.2766  1519.8759  0.158156 -385.821108 -385.812264 -385.811320 -385.855557  33.040 -1869.740249 -1881.078082 -1891.746990 -1742.102408
35127    gdb_35128               C#CC1CC(O1)C1CN1       5.30972    0.893940    0.858410   1.8504   78.47 -0.2442  0.0148  0.2590  1366.1051  0.147246 -401.862007 -401.853397 -401.852453 -401.896144  31.822 -1746.800568 -1757.396058 -1767.471970 -1625.344319
35128    gdb_35129               C#CC1CC(O1)C1CO1       5.09601    0.928940    0.897020   1.6484   75.03 -0.2546  0.0182  0.2729  1310.9453  0.134426 -421.743396 -421.734958 -421.734014 -421.777204  31.042 -1684.642037 -1694.456905 -1703.939821 -1569.716901
35129    gdb_35130               N#CC1CC(C1)C1CC1       4.33093    0.797300    0.792420   4.2741   84.29 -0.2816  0.0343  0.3159  1516.9479  0.171836 -366.007078 -365.998386 -365.997442 -366.041241  32.603 -1974.167159 -1986.488926 -1997.750830 -1839.612287
35130    gdb_35131               N#CC1CC(C1)C1CO1       5.26465    0.843280    0.820970   3.3988   76.34 -0.2799  0.0314  0.3114  1398.4890  0.148123 -401.929610 -401.921252 -401.920307 -401.963417  30.667 -1789.222059 -1799.975681 -1810.050966 -1667.558732
35131    gdb_35132               N#CC1CC(C1)N1CC1       4.54202    0.834000    0.822410   3.7270   81.37 -0.2462  0.0334  0.2796  1445.3352  0.160007 -382.042606 -382.034112 -382.033168 -382.076542  31.598 -1847.857128 -1859.413961 -1870.082869 -1719.537185
35132    gdb_35133               N#CC1CC(N1)C1CC1       4.52675    0.816310    0.804550   3.3963   81.15 -0.2515  0.0181  0.2696  1477.5112  0.160558 -382.047948 -382.039397 -382.038452 -382.081897  31.898 -1851.209281 -1862.730346 -1873.398627 -1722.897496
35133    gdb_35134               N#CC1CC(N1)C1CN1       5.20519    0.875090    0.845760   1.4546   76.75 -0.2488  0.0074  0.2562  1368.3028  0.149788 -398.088914 -398.080626 -398.079682 -398.122493  30.607 -1728.311643 -1739.108563 -1749.184475 -1606.145054
35134    gdb_35135               N#CC1CC(N1)C1CO1       5.48871    0.877640    0.846800   2.7153   73.33 -0.2576  0.0109  0.2686  1345.1537  0.136847 -417.968455 -417.960229 -417.959285 -418.002164  29.910 -1664.993475 -1674.940748 -1684.423664 -1549.646026
35135    gdb_35136               N#CC1CC(O1)C1CC1       5.45781    0.803090    0.771190   4.6494   77.80 -0.2748  0.0047  0.2795  1484.9914  0.147867 -401.927298 -401.918815 -401.917871 -401.961502  30.999 -1787.771258 -1798.446442 -1808.522354 -1666.357052
35136    gdb_35137               N#CC1CC(O1)C1CN1       5.32583    0.894820    0.859500   2.6361   73.03 -0.2566 -0.0070  0.2496  1336.6616  0.136908 -417.966891 -417.958638 -417.957694 -418.000747  29.808 -1664.012051 -1673.942381 -1683.425297 -1548.756845
35137    gdb_35138               N#CC1CC(O1)C1CO1       5.13913    0.931040    0.898670   4.1980   69.49 -0.2759 -0.0042  0.2718  1280.1988  0.124101 -437.848688 -437.840597 -437.839653 -437.882349  29.016 -1602.109543 -1611.252977 -1620.142897 -1493.469537
35138    gdb_35139               N#CC1CN(C1)C1CC1       4.36153    0.843190    0.841880   4.5046   82.03 -0.2336  0.0302  0.2638  1438.7348  0.159917 -382.042926 -382.034373 -382.033429 -382.076920  31.641 -1848.057931 -1859.577741 -1870.246649 -1719.774383
35139    gdb_35140               C#CC1CC(C=C1)C#C       4.42684    0.953140    0.873720   0.2969   86.38 -0.2499  0.0066  0.2565  1328.2369  0.134662 -347.493907 -347.485275 -347.484331 -347.527448  32.885 -1801.437149 -1811.131536 -1820.614452 -1686.856516
35140    gdb_35141               C#CC1CC(C=C1)C#N       4.49508    0.953720    0.872030   3.6065   80.85 -0.2685 -0.0118  0.2568  1301.7910  0.124514 -363.602068 -363.593820 -363.592876 -363.635411  30.712 -1720.704979 -1729.751149 -1738.641069 -1612.377473
35141    gdb_35142               C#CC1NC(C=C1)C#N       4.66882    0.978190    0.886490   2.9556   77.64 -0.2526 -0.0157  0.2369  1266.7573  0.112691 -379.636931 -379.628726 -379.627782 -379.670205  30.331 -1593.977654 -1602.161626 -1610.458550 -1491.984224
35142    gdb_35143               C#CC1OC(C=C1)C#C       4.93226    0.987650    0.889540   1.7755   79.74 -0.2589 -0.0030  0.2559  1271.6070  0.110087 -383.408688 -383.400227 -383.399283 -383.442425  31.409 -1611.628227 -1619.652185 -1627.949109 -1510.285524
35143    gdb_35144               C#CC1OC(C=C1)C#N       4.93677    0.992270    0.893400   4.4069   74.16 -0.2796 -0.0227  0.2569  1241.2325  0.099794 -399.514500 -399.506409 -399.505465 -399.547967  29.338 -1529.422038 -1536.788994 -1544.492922 -1434.287281
35144    gdb_35145               N#CC1CC(C=C1)C#N       4.52189    0.954960    0.872920   2.1453   75.28 -0.2944 -0.0298  0.2646  1272.8296  0.114238 -379.708590 -379.700695 -379.699751 -379.741824  28.626 -1638.944321 -1647.322822 -1655.619746 -1536.925791
35145    gdb_35146               N#CC1NC(C=C1)C#N       4.75659    0.976770    0.884860   2.0303   72.05 -0.2732 -0.0343  0.2389  1239.9189  0.102353 -395.742824 -395.734954 -395.734010 -395.775965  28.324 -1511.822293 -1519.327301 -1527.031229 -1416.122778
35146    gdb_35147               N#CC1OC(C=C1)C#N       4.95097    0.996290    0.896700   3.2597   68.65 -0.3025 -0.0428  0.2597  1211.5256  0.089445 -415.618315 -415.610578 -415.609634 -415.651547  27.323 -1445.962714 -1452.662627 -1459.773559 -1357.057866
35147    gdb_35148               C#CC1(CC1C#N)C#C       2.49622    1.323630    1.027150   3.7199   80.38 -0.2609 -0.0122  0.2487  1153.6845  0.097960 -362.338476 -362.329631 -362.328686 -362.371943  32.646 -1555.641247 -1562.535688 -1570.238989 -1460.762513
35148    gdb_35149               C#CC1(CC1C#N)C#N       2.49137    1.336640    1.031210   2.5123   74.62 -0.2873 -0.0325  0.2548  1126.9649  0.087673 -378.441691 -378.433207 -378.432263 -378.475000  30.505 -1471.805417 -1478.037209 -1485.148141 -1383.204911
35149    gdb_35150               C#CC1(NC1C#N)C#C       2.54078    1.329870    1.014690   4.4390   77.25 -0.2685 -0.0250  0.2435  1141.9435  0.086398 -378.372802 -378.364105 -378.363161 -378.406201  31.746 -1428.576949 -1434.675082 -1441.786014 -1340.032919
35150    gdb_35151               C#CC1(NC1C#N)C#N       2.52585    1.343730    1.019490   1.2752   71.63 -0.2952 -0.0466  0.2486  1115.6535  0.075989 -394.473927 -394.465577 -394.464632 -394.507177  29.681 -1343.429626 -1348.856323 -1355.373632 -1261.169471
35151    gdb_35152               C#CC1(OC1C#N)C#C       2.63503    1.329680    1.011430   3.5967   73.48 -0.2844 -0.0399  0.2444  1126.3714  0.073451 -398.250545 -398.241930 -398.240986 -398.283923  31.011 -1364.130520 -1369.391555 -1375.909491 -1282.310876
35152    gdb_35153               C#CC1(OC1C#N)C#N       2.62093    1.341720    1.014520   1.0194   67.83 -0.3098 -0.0629  0.2468  1101.2554  0.063056 -414.350003 -414.341730 -414.340785 -414.383232  28.968 -1277.937139 -1282.523602 -1288.447914 -1202.401370
35153    gdb_35154               C#CC1CC1(C#C)C#C       2.47878    1.313810    1.019850   0.6847   86.28 -0.2386  0.0067  0.2452  1182.9341  0.108155 -346.232969 -346.223732 -346.222788 -346.266607  34.880 -1638.038826 -1645.576464 -1653.873388 -1536.890023
35154    gdb_35155               C#CC1CC1(C#C)C#N       2.47181    1.326880    1.024330   3.9051   80.35 -0.2633 -0.0127  0.2506  1155.7976  0.097978 -362.338374 -362.329524 -362.328580 -362.371847  32.628 -1555.577241 -1562.468545 -1570.172473 -1460.702273
35155    gdb_35156               C#CC1CC1(C#N)C#N       2.53848    1.326150    1.034990   4.6081   75.25 -0.2868 -0.0331  0.2537  1128.7257  0.087669 -378.440577 -378.432089 -378.431145 -378.473883  30.506 -1471.106372 -1477.335654 -1484.446586 -1382.503983
35156    gdb_35157               C#CC1NC1(C#C)C#C       2.52535    1.321080    1.009250   1.4107   83.09 -0.2449 -0.0053  0.2396  1169.9395  0.096742 -362.268851 -362.259794 -362.258849 -362.302401  33.860 -1511.950933 -1518.712342 -1526.415643 -1417.124282
35157    gdb_35158               C#CC1NC1(C#C)C#N       2.50853    1.334950    1.014400   2.8017   77.33 -0.2695 -0.0261  0.2434  1143.2707  0.086424 -378.372319 -378.363628 -378.362684 -378.405719  31.695 -1428.273862 -1434.375760 -1441.486692 -1339.730460
35158    gdb_35159               C#CC1NC1(C#N)C#N       2.57179    1.333790    1.024390   4.1728   72.27 -0.2932 -0.0478  0.2454  1116.9427  0.076010 -394.472780 -394.464431 -394.463487 -394.506018  29.660 -1342.709873 -1348.137198 -1354.655134 -1260.442188
35159    gdb_35160               C#CC1OC1(C#C)C#C       2.61777    1.319510    1.004570   1.7309   79.10 -0.2585 -0.0195  0.2390  1155.3359  0.083835 -382.148461 -382.139495 -382.138551 -382.181994  33.081 -1448.676063 -1454.606023 -1461.716955 -1360.576309
35160    gdb_35161               C#CC1OC1(C#C)C#N       2.60288    1.331540    1.007980   4.1069   73.35 -0.2822 -0.0414  0.2408  1129.7747  0.073518 -398.250500 -398.241890 -398.240946 -398.283888  30.953 -1364.102282 -1369.366455 -1375.884391 -1282.288914
35161    gdb_35162               C#CC1OC1(C#N)C#N       2.68054    1.329880    1.018280   4.1009   68.42 -0.3067 -0.0647  0.2420  1102.9703  0.063047 -414.348862 -414.340583 -414.339639 -414.382092  28.968 -1277.221151 -1281.803849 -1287.728789 -1201.686010
35162    gdb_35163               N#CC1CC1(C#N)C#N       2.53214    1.331600    1.035530   4.5266   69.58 -0.3280 -0.0540  0.2741  1106.3395  0.077238 -394.540386 -394.532237 -394.531293 -394.573527  28.518 -1385.133246 -1390.686073 -1397.204009 -1302.804693
35163    gdb_35164               N#CC1NC1(C#N)C#N       2.56689    1.337850    1.023480   4.3495   66.56 -0.3303 -0.0694  0.2609  1095.4521  0.065466 -410.570809 -410.562779 -410.561835 -410.603890  27.769 -1255.619781 -1260.358102 -1266.283042 -1179.630951
35164    gdb_35165               N#CC1OC1(C#N)C#N       2.67629    1.335450    1.019180   2.7749   62.90 -0.3517 -0.0875  0.2641  1080.4179  0.052479 -430.444462 -430.436498 -430.435554 -430.477527  27.102 -1188.606840 -1192.498023 -1197.829967 -1119.345534
35165    gdb_35166               C#CC1CC11C2CC1C2       3.47023    1.259180    1.104970   0.9763   87.35 -0.2362  0.0515  0.2876  1154.4034  0.159116 -348.649764 -348.641912 -348.640967 -348.681982  31.694 -1898.896200 -1910.857149 -1921.525429 -1770.114410
35166    gdb_35167               C#CC1CC11C2CC1O2       3.55786    1.244320    1.090090   1.2600   79.67 -0.2327  0.0431  0.2757  1127.4121  0.134396 -384.557956 -384.550178 -384.549234 -384.590238  30.692 -1704.952621 -1715.182272 -1724.665188 -1589.325930
35167    gdb_35168               C#CC1CC11C2CN1C2       3.64075    1.263770    1.116670   1.4324   83.69 -0.2385  0.0459  0.2844  1127.3765  0.147388 -364.675838 -364.668106 -364.667162 -364.707961  30.917 -1766.653698 -1777.800768 -1787.876680 -1644.189669
35168    gdb_35169               C#CC1NC11C2CC1C2       3.66258    1.228660    1.092560   1.8180   83.78 -0.2393  0.0349  0.2742  1148.3067  0.147784 -364.690913 -364.683232 -364.682288 -364.723008  30.809 -1776.113396 -1787.292469 -1797.368381 -1653.631797
35169    gdb_35170               C#CC1NC11C2CC1O2       3.78369    1.208750    1.074150   2.4504   76.32 -0.2385  0.0272  0.2657  1124.2811  0.122988 -400.597752 -400.590155 -400.589211 -400.629887  29.811 -1581.320797 -1590.774848 -1599.664768 -1471.979237
35170    gdb_35171               C#CC1OC11C2CC1C2       3.80301    1.219600    1.099890   1.8115   79.80 -0.2555  0.0174  0.2729  1132.3327  0.135144 -384.575687 -384.568104 -384.567160 -384.607744  30.033 -1716.078983 -1726.430999 -1735.913915 -1600.311102
35171    gdb_35172               C#CC1OC11C2CC1O2       3.91301    1.205110    1.085220   3.0510   72.43 -0.2469  0.0078  0.2547  1106.1821  0.110325 -420.480776 -420.473284 -420.472340 -420.512856  29.019 -1520.188243 -1528.819629 -1537.116553 -1417.549734
35172    gdb_35173               N#CC1CC11C2CC1C2       3.50361    1.263600    1.111030   4.3892   81.84 -0.2783  0.0321  0.3103  1126.0054  0.149020 -364.758525 -364.751077 -364.750132 -364.790548  29.449 -1818.540535 -1829.865817 -1839.941102 -1696.013755
35173    gdb_35174               N#CC1CC11C2CC1O2       3.59653    1.246160    1.094500   3.2621   74.38 -0.2527  0.0229  0.2757  1100.2597  0.124240 -400.665579 -400.658201 -400.657257 -400.697651  28.481 -1623.882850 -1633.474325 -1642.364245 -1514.501757
35174    gdb_35175               N#CC1CC11C2CN1C2       3.67572    1.267430    1.122040   3.4410   78.25 -0.2533  0.0260  0.2793  1099.4731  0.137233 -380.783770 -380.776435 -380.775490 -380.815696  28.710 -1685.777828 -1696.284839 -1705.767127 -1569.567554
35175    gdb_35176               N#CC1NC11C2CC1C2       3.69951    1.230930    1.097090   5.0509   78.30 -0.2676  0.0141  0.2818  1120.8417  0.137571 -380.797809 -380.790510 -380.789566 -380.829714  28.666 -1694.587427 -1705.117028 -1714.599944 -1578.363975
35176    gdb_35177               N#CC1NC11C2CC1N2       3.76917    1.214450    1.083590   4.3211   75.06 -0.2515  0.0070  0.2586  1109.5978  0.126042 -396.829475 -396.822234 -396.821290 -396.861400  28.042 -1565.853956 -1575.530772 -1584.420692 -1456.020428
35177    gdb_35178               N#CC1NC11C2CC1O2       3.82357    1.209910    1.077820   4.2794   71.04 -0.2585  0.0056  0.2641  1097.3710  0.112706 -416.703513 -416.696290 -416.695346 -416.735454  27.704 -1499.082605 -1507.882164 -1516.179088 -1395.996682
35178    gdb_35179               N#CC1OC11C2CC1C2       3.82520    1.226030    1.106550   4.1550   74.40 -0.2873 -0.0051  0.2822  1103.5052  0.124870 -400.680259 -400.673047 -400.672103 -400.712129  27.937 -1633.094683 -1642.790324 -1651.680244 -1523.586832
35179    gdb_35180               N#CC1OC11C2CC1N2       3.91125    1.207900    1.092270   3.1929   71.37 -0.2594 -0.0123  0.2470  1093.0757  0.113316 -416.711611 -416.704461 -416.703517 -416.743490  27.308 -1504.164173 -1513.009540 -1521.306464 -1401.039344
35180    gdb_35181               N#CC1OC11C2CC1O2       3.94088    1.209750    1.090530   3.6711   67.24 -0.2655 -0.0156  0.2499  1078.3354  0.099980 -436.584030 -436.576905 -436.575960 -436.615914  26.946 -1436.376886 -1444.349388 -1452.052688 -1339.992759
35181    gdb_35182               C#CC1CC11CC2CC12       3.30639    1.195480    1.093000   1.1956   86.67 -0.2283  0.0519  0.2803  1183.5377  0.158568 -348.676116 -348.667926 -348.666982 -348.708734  32.632 -1915.432317 -1927.181168 -1937.850076 -1786.901531
35182    gdb_35183               C#CC1CC11CC2NC12       3.37624    1.194010    1.092250   2.4492   83.40 -0.2226  0.0523  0.2749  1165.4932  0.147081 -364.711997 -364.703937 -364.702993 -364.744535  31.876 -1789.343796 -1800.285043 -1810.360955 -1667.140183
35183    gdb_35184               C#CC1CC11CC2OC12       3.40688    1.198180    1.093790   2.1576   79.20 -0.2383  0.0467  0.2850  1145.1015  0.134318 -384.595559 -384.587596 -384.586651 -384.628077  31.106 -1728.548842 -1738.662404 -1748.144693 -1613.070243
35184    gdb_35185               C#CC1CC11CN2CC12       3.40271    1.197780    1.084330   1.1431   82.78 -0.2255  0.0432  0.2686  1164.2740  0.146999 -364.712175 -364.704127 -364.703183 -364.744743  31.651 -1789.455493 -1800.404270 -1810.480182 -1667.270705
35185    gdb_35186               C#CC1CC11OC2CC12       3.45996    1.240550    1.117520   2.2636   79.80 -0.2296  0.0486  0.2781  1131.8582  0.134109 -384.589086 -384.581145 -384.580201 -384.621499  31.271 -1724.486976 -1734.614344 -1744.097260 -1608.942489
35186    gdb_35187               C#CC1NC11CC2CC12       3.51991    1.157750    1.074560   2.0049   83.28 -0.2301  0.0380  0.2681  1181.5770  0.147201 -364.716243 -364.708226 -364.707282 -364.748758  31.732 -1792.008199 -1802.976429 -1813.052341 -1669.790154
35187    gdb_35188               C#CC1NC11CC2NC12       3.58258    1.159170    1.075710   2.7138   79.98 -0.2299  0.0383  0.2682  1161.9948  0.135630 -380.751525 -380.743623 -380.742679 -380.783977  31.020 -1665.543800 -1675.695014 -1685.177930 -1549.663596
35188    gdb_35189               C#CC1NC11CC2OC12       3.61523    1.162910    1.077530   1.5426   75.82 -0.2442  0.0322  0.2764  1141.4207  0.122855 -400.634500 -400.626697 -400.625752 -400.666930  30.248 -1604.380498 -1613.705282 -1622.594574 -1495.224053
35189    gdb_35190               C#CC1NC11CN2CC12       3.63503    1.157130    1.065550   2.0966   79.53 -0.2271  0.0292  0.2563  1163.3876  0.135589 -380.751583 -380.743709 -380.742765 -380.784026  30.770 -1665.580196 -1675.748979 -1685.231895 -1549.694344
35190    gdb_35191               C#CC1OC11CC2CC12       3.73016    1.141030    1.069980   1.8704   79.40 -0.2477  0.0216  0.2693  1170.6215  0.134414 -384.600208 -384.592288 -384.591344 -384.632667  30.994 -1731.466131 -1741.606676 -1751.089592 -1615.950509
35191    gdb_35192               C#CC1OC11CC2NC12       3.79072    1.144250    1.072300   1.8671   75.98 -0.2364  0.0212  0.2576  1149.8254  0.122870 -400.635405 -400.627596 -400.626652 -400.667814  30.284 -1604.948394 -1614.269413 -1623.159333 -1495.778771
35192    gdb_35193               C#CC1OC11CC2OC12       3.82299    1.148420    1.074330   0.7510   71.83 -0.2556  0.0146  0.2701  1128.9621  0.110086 -420.517653 -420.509938 -420.508994 -420.550050  29.510 -1543.328893 -1551.820344 -1560.117268 -1440.889303
35193    gdb_35194               C#CC1OC11CN2CC12       3.84971    1.142510    1.062720   2.2570   75.69 -0.2393  0.0127  0.2520  1151.3025  0.122783 -400.634887 -400.627108 -400.626164 -400.667279  30.036 -1604.623344 -1613.963188 -1622.853108 -1495.443053
35194    gdb_35195               N#CC1CC11CC2CC12       3.33699    1.199230    1.099630   4.5895   81.18 -0.2587  0.0326  0.2913  1154.9199  0.148466 -364.784845 -364.777053 -364.776109 -364.817292  30.388 -1835.056572 -1846.165991 -1856.241903 -1712.795856
35195    gdb_35196               N#CC1CC11CC2CN12       3.39439    1.233340    1.142180   3.2577   77.41 -0.2534  0.0272  0.2805  1109.9226  0.136738 -380.823547 -380.815910 -380.814966 -380.855799  29.536 -1710.738254 -1721.055757 -1730.538673 -1594.732547
35196    gdb_35197               N#CC1CC11CC2NC12       3.40042    1.200940    1.101520   5.7676   77.89 -0.2411  0.0330  0.2740  1135.1217  0.136958 -380.820533 -380.812868 -380.811923 -380.852901  29.645 -1708.846942 -1719.146874 -1728.629163 -1592.914026
35197    gdb_35198               N#CC1CC11CC2OC12       3.43601    1.204070    1.102510   4.8979   73.75 -0.2671  0.0266  0.2937  1115.3205  0.124169 -400.703334 -400.695761 -400.694816 -400.735681  28.891 -1647.574453 -1657.043564 -1665.932856 -1538.365924
35198    gdb_35199               N#CC1CC11CN2CC12       3.44286    1.197810    1.088790   3.6549   77.43 -0.2452  0.0233  0.2686  1137.5142  0.136846 -380.819840 -380.812184 -380.811240 -380.852227  29.447 -1708.412078 -1718.717658 -1728.200574 -1592.491085
35199    gdb_35200               N#CC1CC11OC2CC12       3.48608    1.248160    1.125870   5.7351   74.37 -0.2509  0.0288  0.2797  1102.2865  0.123941 -400.696941 -400.689400 -400.688456 -400.729150  29.062 -1643.562788 -1653.051979 -1661.941899 -1534.267663
35200    gdb_35201               N#CC1NC11CC2CC12       3.56277    1.157540    1.078220   5.2848   77.85 -0.2560  0.0173  0.2733  1154.7779  0.136963 -380.823281 -380.815640 -380.814696 -380.855616  29.599 -1710.571336 -1720.886329 -1730.369245 -1594.617713
35201    gdb_35202               N#CC1NC11CC2NC12       3.61525    1.162610    1.082340   6.2546   74.50 -0.2487  0.0175  0.2662  1133.1699  0.125369 -396.858283 -396.850754 -396.849810 -396.890562  28.898 -1583.931235 -1593.427329 -1602.317249 -1474.319845
35202    gdb_35203               N#CC1NC11CC2OC12       3.65288    1.165300    1.083450   5.0379   70.41 -0.2716  0.0109  0.2824  1113.2845  0.112571 -416.740467 -416.733031 -416.732087 -416.772723  28.142 -1522.271573 -1530.937472 -1539.234396 -1419.383315
35203    gdb_35204               N#CC1NC11CN2CC12       3.68338    1.155220    1.068190   4.4386   74.23 -0.2470  0.0080  0.2550  1137.5418  0.125306 -396.857546 -396.850044 -396.849100 -396.889797  28.669 -1583.468761 -1592.981797 -1601.871717 -1473.839801
35204    gdb_35205               N#CC1OC11CC2CC12       3.76517    1.144430    1.074710   4.3997   74.09 -0.2748 -0.0010  0.2738  1142.5931  0.124119 -400.705077 -400.697524 -400.696580 -400.737360  28.900 -1648.668201 -1658.149862 -1667.039782 -1539.419512
35205    gdb_35206               N#CC1OC11CC2NC12       3.81910    1.149690    1.078970   5.1668   70.65 -0.2533 -0.0016  0.2516  1120.5852  0.112550 -416.739944 -416.732499 -416.731555 -416.772179  28.198 -1521.943386 -1530.603638 -1538.900562 -1419.041950
35206    gdb_35207               N#CC1OC11CC2OC12       3.85545    1.153070    1.080440   3.7490   66.55 -0.2774 -0.0089  0.2685  1100.3263  0.099740 -436.621359 -436.614005 -436.613061 -436.653582  27.441 -1459.801170 -1467.629972 -1475.333900 -1363.629768
35207    gdb_35208               N#CC1OC11CN2CC12       3.89520    1.143320    1.065980   3.4766   70.53 -0.2579 -0.0106  0.2473  1124.6763  0.112420 -416.738604 -416.731179 -416.730235 -416.770835  27.984 -1521.102524 -1529.775326 -1538.072250 -1418.198578
35208    gdb_35209                C#CC1CC11CC=CC1       3.17305    1.218590    1.039330   0.7988   87.42 -0.2351  0.0283  0.2635  1203.5927  0.159044 -348.722142 -348.713816 -348.712871 -348.755360  32.593 -1944.314046 -1955.977556 -1966.645836 -1816.159766
35209    gdb_35210                C#CC1CC11CN=CO1       3.47332    1.241980    1.063610   1.4895   75.82 -0.2387  0.0151  0.2538  1127.2075  0.123930 -400.711940 -400.704059 -400.703115 -400.744626  29.932 -1652.974795 -1662.250633 -1671.140553 -1543.978992
35210    gdb_35211                C#CC1NC11CC=CC1       3.43623    1.179750    1.016090   1.6888   83.80 -0.2379  0.0239  0.2618  1201.5686  0.147550 -364.762639 -364.754418 -364.753474 -364.796104  31.754 -1821.122107 -1831.962325 -1842.038237 -1699.500195
35211    gdb_35212                C#CC1OC11CC=CC1       3.76304    1.156130    0.999390   1.7395   79.90 -0.2467  0.0194  0.2661  1194.3424  0.134635 -384.647114 -384.638974 -384.638030 -384.680343  31.114 -1760.900068 -1770.902562 -1780.385478 -1645.867628
35212    gdb_35213                N#CC1CC11CC=CC1       3.17575    1.232630    1.051250   4.2392   81.70 -0.2498  0.0167  0.2665  1170.6276  0.148918 -364.830466 -364.822529 -364.821584 -364.863488  30.391 -1863.684160 -1874.702590 -1884.777875 -1741.784261
35213    gdb_35214                N#CC1CC11CN=CO1       3.49885    1.246920    1.070700   3.8916   70.42 -0.2597 -0.0006  0.2591  1098.7139  0.113664 -416.818174 -416.810665 -416.809721 -416.850702  27.797 -1571.033415 -1579.653506 -1587.950430 -1468.315839
35214    gdb_35215                N#CC1NC11CC=CC1       3.52104    1.174370    1.015050   4.8683   78.20 -0.2543  0.0123  0.2666  1176.8465  0.137216 -380.869317 -380.861411 -380.860467 -380.903304  29.670 -1739.459341 -1749.608044 -1759.090960 -1624.542362
35215    gdb_35216                N#CC1OC11CC=CC1       3.82989    1.157950    1.002180   3.9837   74.47 -0.2602 -0.0034  0.2568  1166.3986  0.124288 -400.751725 -400.743930 -400.742986 -400.784811  29.073 -1677.940241 -1687.270045 -1696.159965 -1569.195441
35216    gdb_35217                C#CC1CC11CCC=C1       3.16173    1.213070    1.032580   0.7808   89.82 -0.2194  0.0164  0.2358  1212.0002  0.159148 -348.724224 -348.715820 -348.714876 -348.757443  32.757 -1945.620520 -1957.235084 -1967.903992 -1817.466867
35217    gdb_35218                C#CC1CC11COC=N1       3.43088    1.249550    1.063780   1.1150   77.18 -0.2324  0.0085  0.2409  1125.1704  0.124243 -400.714802 -400.706936 -400.705992 -400.747444  29.847 -1654.770726 -1664.055977 -1672.945897 -1545.747312
35218    gdb_35219                C#CC1CC11OCC=C1       3.33668    1.260140    1.075770   2.0779   83.62 -0.2121  0.0049  0.2170  1149.2323  0.134583 -384.640777 -384.632612 -384.631668 -384.673657  31.404 -1756.923544 -1766.910349 -1776.393265 -1641.672103
35219    gdb_35220                C#CC1NC11CCC=C1       3.50228    1.159990    1.001930   1.7352   86.59 -0.2246  0.0074  0.2320  1216.2988  0.147721 -364.765483 -364.757176 -364.756232 -364.799096  31.848 -1822.906742 -1833.692995 -1843.768907 -1701.377702
35220    gdb_35221                C#CC1OC11CCC=C1       3.59514    1.169760    1.005100   2.0426   82.07 -0.2399  0.0005  0.2404  1196.0384  0.134943 -384.649295 -384.641113 -384.640169 -384.682543  31.124 -1762.268665 -1772.244803 -1781.727719 -1647.248148
35221    gdb_35222                N#CC1CC11CCC=C1       3.17135    1.226030    1.043610   4.2018   83.92 -0.2408  0.0006  0.2414  1179.1506  0.149054 -364.832617 -364.824629 -364.823685 -364.865548  30.523 -1865.033932 -1876.020359 -1886.096271 -1743.076930
35222    gdb_35223                N#CC1CC11COC=N1       3.45940    1.255390    1.071700   3.1610   71.57 -0.2541 -0.0082  0.2459  1096.1380  0.114048 -416.821776 -416.814291 -416.813347 -416.854256  27.663 -1573.293702 -1581.928854 -1590.225778 -1470.546006
35223    gdb_35224                N#CC1CC11OCC=C1       3.34545    1.273780    1.087480   5.4635   77.75 -0.2349 -0.0106  0.2242  1117.0026  0.124481 -400.749181 -400.741431 -400.740487 -400.781814  29.178 -1676.343858 -1685.701900 -1694.591820 -1567.314797
35224    gdb_35225                N#CC1NC11CCC=C1       3.49810    1.169150    1.009730   4.9475   80.77 -0.2458 -0.0087  0.2371  1185.7135  0.137420 -380.872234 -380.864278 -380.863334 -380.905861  29.754 -1741.289784 -1751.407112 -1760.890028 -1626.146903
35225    gdb_35226                N#CC1OC11CCC=C1       3.61461    1.177570    1.011400   4.2596   76.45 -0.2618 -0.0174  0.2444  1166.0920  0.124634 -400.754148 -400.746328 -400.745384 -400.787210  29.054 -1679.460695 -1688.774811 -1697.664731 -1570.700835
35226    gdb_35227                 C#CC1CC11CCCC1       3.12364    1.156060    0.983320   0.9525   89.49 -0.2368  0.0480  0.2848  1282.1491  0.183028 -349.929621 -349.920893 -349.919949 -349.963624  34.167 -2074.166366 -2087.354723 -2099.209623 -1933.133718
35227    gdb_35228                 C#CC1CC11CCCO1       3.06025    1.214700    1.056140   1.3082   82.64 -0.2246  0.0487  0.2733  1203.2999  0.158979 -385.851880 -385.843370 -385.842425 -385.885413  32.721 -1889.049956 -1900.597377 -1911.265657 -1760.837317
35228    gdb_35229                 C#CC1CC11CCOC1       3.16796    1.183420    1.004690   0.9773   82.06 -0.2453  0.0418  0.2871  1220.5742  0.159119 -385.846826 -385.838275 -385.837331 -385.880946  32.493 -1885.878526 -1897.400218 -1908.069126 -1758.034234
35229    gdb_35230                 C#CC1CC11COCO1       3.17480    1.234620    1.065700   0.6815   75.22 -0.2376  0.0396  0.2772  1152.1228  0.135066 -421.771845 -421.763571 -421.762627 -421.805210  30.997 -1702.494040 -1712.411820 -1721.894736 -1587.290918
35230    gdb_35231                 C#CC1NC11CCCC1       3.39231    1.116790    0.961910   1.8909   85.83 -0.2386  0.0367  0.2753  1281.9941  0.171609 -365.970115 -365.961552 -365.960608 -366.003737  33.317 -1950.972544 -1963.375260 -1974.637164 -1816.078189
35231    gdb_35232                 C#CC1NC11CCOC1       3.52262    1.120500    0.971360   1.1694   78.39 -0.2452  0.0284  0.2736  1230.7613  0.147653 -401.886332 -401.877958 -401.877014 -401.920065  31.644 -1762.064725 -1772.808306 -1782.884218 -1640.354962
35232    gdb_35233                 C#CC1OC11CCCC1       3.56221    1.113300    0.959140   1.8708   82.02 -0.2548  0.0215  0.2764  1266.7563  0.158751 -385.855121 -385.846638 -385.845694 -385.888654  32.649 -1891.083713 -1902.648076 -1913.316984 -1762.871074
35233    gdb_35234                 C#CC1OC11CCOC1       3.72022    1.114360    0.966550   2.1220   74.56 -0.2529  0.0131  0.2660  1217.1417  0.134864 -421.770382 -421.762128 -421.761184 -421.803708  30.958 -1701.575995 -1711.506325 -1720.989241 -1586.348400
35234    gdb_35235                 N#CC1CC11CCCC1       3.16832    1.157500    0.987030   4.3699   83.79 -0.2781  0.0289  0.3070  1253.4695  0.172983 -366.038254 -366.029922 -366.028978 -366.072109  31.927 -1993.730380 -2006.278050 -2017.539954 -1858.982235
35235    gdb_35236                 N#CC1CC11CCCO1       3.08392    1.220430    1.062900   3.7120   77.14 -0.2518  0.0295  0.2813  1173.9565  0.148815 -401.960286 -401.952145 -401.951201 -401.993743  30.532 -1808.471525 -1819.361317 -1829.437229 -1686.588570
35236    gdb_35237                 N#CC1CC11CCOC1       3.27597    1.167130    0.999030   2.9632   76.49 -0.2642  0.0226  0.2868  1199.8935  0.149046 -401.954473 -401.946355 -401.945410 -401.988029  30.281 -1804.823816 -1815.728039 -1825.803324 -1683.002983
35237    gdb_35238                 N#CC1CC11COCO1       3.23164    1.230690    1.067190   3.1561   69.86 -0.2667  0.0198  0.2865  1126.8662  0.124816 -437.878861 -437.870944 -437.869999 -437.912234  28.846 -1621.043372 -1630.295992 -1639.185285 -1512.222644
35238    gdb_35239                 N#CC1NC11CCCC1       3.40270    1.123860    0.967970   5.0717   80.23 -0.2664  0.0157  0.2821  1251.2232  0.161347 -382.077162 -382.068959 -382.068015 -382.110634  31.222 -1869.541329 -1881.280767 -1891.949675 -1740.930222
35239    gdb_35240                 N#CC1NC11CCOC1       3.56802    1.121930    0.974460   3.5155   72.97 -0.2640  0.0071  0.2710  1202.5929  0.137387 -417.992351 -417.984350 -417.983406 -418.025808  29.559 -1679.988430 -1690.076892 -1699.559808 -1564.482848
35240    gdb_35241                 N#CC1OC11CCCC1       3.59458    1.117990    0.963350   4.2148   76.56 -0.2869 -0.0011  0.2858  1237.1798  0.148401 -401.960159 -401.952005 -401.951060 -401.993770  30.600 -1808.391832 -1819.273465 -1829.348750 -1686.605513
35241    gdb_35242                 N#CC1OC11CCOC1       3.75779    1.118640    0.970660   2.6410   69.28 -0.2697 -0.0102  0.2595  1187.9699  0.124532 -437.874275 -437.866378 -437.865433 -437.907433  28.909 -1618.165616 -1627.430786 -1636.320079 -1509.209973
35242    gdb_35243                 C#CC1CC1C1CCC1       2.85208    1.067160    0.876240   0.7686   89.51 -0.2390  0.0505  0.2895  1393.8229  0.182136 -349.899854 -349.890810 -349.889865 -349.934191  34.660 -2055.487306 -2068.477369 -2080.331642 -1914.664246
35243    gdb_35244                 C#CC1CC1C1CCO1       2.98451    1.223560    1.008830   2.3530   81.76 -0.2359  0.0524  0.2883  1228.8086  0.158278 -385.819908 -385.811049 -385.810104 -385.854364  32.840 -1868.987238 -1880.315658 -1890.983939 -1741.353790
35244    gdb_35245                 C#CC1CC1C1COC1       3.01862    1.047780    0.869280   1.7629   81.68 -0.2433  0.0432  0.2865  1351.4412  0.158343 -385.817538 -385.808597 -385.807653 -385.852472  32.810 -1867.500042 -1878.777006 -1889.445914 -1740.166543
35245    gdb_35246                 C#CC1CN1C1CCC1       2.90878    1.145370    0.924790   0.8085   86.51 -0.2280  0.0345  0.2625  1317.7750  0.170090 -365.934260 -365.925377 -365.924433 -365.968397  33.785 -1928.473209 -1940.675121 -1951.937026 -1793.902021
35246    gdb_35247                 C#CC1CN1C1COC1       3.07133    1.130160    0.920780   2.4343   78.76 -0.2384  0.0257  0.2641  1273.2786  0.146344 -401.850495 -401.841765 -401.840820 -401.884953  31.907 -1739.576685 -1750.096873 -1760.172158 -1618.321866
35247    gdb_35248                 C#CC1NC1C1CCC1       2.96610    1.046130    0.868140   1.5707   86.10 -0.2427  0.0381  0.2808  1386.7162  0.170791 -365.938457 -365.929568 -365.928624 -365.972709  33.728 -1931.106864 -1943.305012 -1954.566916 -1796.607840
35248    gdb_35249                 C#CC1NC1C1CCO1       2.31260    1.571450    1.151760   1.1104   77.02 -0.2397  0.0312  0.2708  1106.8687  0.147231 -401.856221 -401.847641 -401.846697 -401.890134  31.842 -1743.169801 -1753.784116 -1763.860028 -1621.572990
35249    gdb_35250                 C#CC1NC1C1COC1       3.19211    1.022550    0.863580   1.9099   78.28 -0.2452  0.0304  0.2756  1342.5580  0.146981 -401.856024 -401.847220 -401.846276 -401.891102  31.865 -1743.046182 -1753.519935 -1763.595847 -1622.180418
35250    gdb_35251                 C#CC1OC1C1CCC1       3.06695    1.032420    0.873010   1.7952   82.26 -0.2579  0.0217  0.2796  1370.3698  0.158016 -385.820876 -385.812081 -385.811137 -385.855068  32.952 -1869.594667 -1880.963248 -1891.632156 -1741.795557
35251    gdb_35252                 C#CC1OC1C1CCO1       2.98098    1.343200    1.072480   1.8870   74.61 -0.2469  0.0221  0.2690  1139.8335  0.134202 -421.738777 -421.730234 -421.729290 -421.772736  31.073 -1681.743573 -1691.492553 -1700.975469 -1566.913191
35252    gdb_35253                 C#CC1OC1C1COC1       3.32569    1.008600    0.868290   1.7204   74.50 -0.2512  0.0134  0.2646  1326.1692  0.134217 -421.737781 -421.729087 -421.728143 -421.772671  31.082 -1681.118574 -1690.772800 -1700.255716 -1566.872403
35253    gdb_35254                 N#CC1CC1C1CCC1       2.89355    1.075420    0.882830   4.0994   84.16 -0.2802  0.0315  0.3118  1361.2127  0.171933 -366.008572 -365.999879 -365.998935 -366.042907  32.480 -1975.104658 -1987.425797 -1998.687701 -1840.657717
35254    gdb_35255                 N#CC1CC1C1CCO1       3.01701    1.244040    1.021130   5.6602   76.48 -0.2593  0.0344  0.2937  1193.4100  0.148223 -401.928295 -401.919870 -401.918926 -401.962301  30.627 -1788.396885 -1799.108464 -1809.184376 -1666.858432
35255    gdb_35256                 N#CC1CC1C1COC1       3.07467    1.052600    0.875780   3.8973   76.40 -0.2529  0.0236  0.2765  1319.5279  0.148128 -401.925199 -401.916619 -401.915675 -401.960042  30.641 -1786.454117 -1797.068432 -1807.144344 -1665.440889
35256    gdb_35257                 N#CC1CC1N1CCC1       2.96224    1.220170    0.968820   4.3522   80.87 -0.2169  0.0289  0.2458  1242.5974  0.160195 -382.039298 -382.030781 -382.029837 -382.073329  31.590 -1845.781328 -1857.323729 -1867.992637 -1717.520998
35257    gdb_35258                 N#CC1CN1C1CCC1       2.94726    1.155550    0.933370   3.0600   81.21 -0.2543  0.0134  0.2677  1285.3221  0.159849 -382.040958 -382.032436 -382.031491 -382.074940  31.658 -1846.822993 -1858.362256 -1869.030536 -1718.531915
35258    gdb_35259                 N#CC1CN1C1COC1       3.13238    1.131150    0.927710   3.1903   73.56 -0.2547  0.0037  0.2584  1244.0443  0.136032 -417.956001 -417.947624 -417.946680 -417.990297  29.822 -1657.178478 -1667.030997 -1676.513913 -1542.199376
35259    gdb_35260                 N#CC1NC1C1CCC1       3.01255    1.050070    0.872910   4.6509   80.85 -0.2718  0.0171  0.2890  1356.5059  0.160482 -382.045379 -382.036830 -382.035886 -382.079570  31.647 -1849.597210 -1861.119530 -1871.788438 -1721.437282
35260    gdb_35261                 N#CC1NC1C1CCO1       2.34380    1.631780    1.197020   4.1585   71.67 -0.2513  0.0112  0.2625  1059.7866  0.137017 -417.963047 -417.954856 -417.953912 -417.996680  29.721 -1661.599906 -1671.569142 -1681.052058 -1546.204766
35261    gdb_35262                 N#CC1NC1C1COC1       3.25777    1.025640    0.870040   4.0271   73.07 -0.2556  0.0088  0.2645  1310.7551  0.136613 -417.961938 -417.953463 -417.952519 -417.997062  29.810 -1660.903999 -1670.695022 -1680.177938 -1546.444475
35262    gdb_35263                 N#CC1OC1C1CCC1       3.10325    1.039640    0.879460   3.7555   77.09 -0.2922 -0.0014  0.2908  1338.4055  0.147702 -401.925638 -401.917199 -401.916255 -401.959619  30.903 -1786.729594 -1797.432387 -1807.508299 -1665.175453
35263    gdb_35264                 N#CC1OC1C1CCO1       2.97785    1.382480    1.097540   4.9836   69.43 -0.2636 -0.0007  0.2629  1098.9662  0.123963 -437.843891 -437.835742 -437.834798 -437.877548  28.996 -1599.099382 -1608.206421 -1617.096341 -1490.456867
35264    gdb_35265                 N#CC1OC1C1COC1       3.38266    1.015280    0.876500   2.4916   69.38 -0.2621 -0.0103  0.2517  1292.3997  0.123831 -437.841488 -437.833140 -437.832196 -437.876217  29.064 -1597.591478 -1606.573642 -1615.463562 -1489.621652
35265    gdb_35266                 C#CC1CC1CC1CC1       3.18811    0.876570    0.781580   0.9190   89.08 -0.2390  0.0511  0.2901  1536.6958  0.181369 -349.896010 -349.886582 -349.885638 -349.931120  35.676 -2053.075161 -2065.824261 -2077.679161 -1912.737166
35266    gdb_35267                 C#CC1CC1CC1CO1       3.75702    0.821110    0.726210   1.1710   82.82 -0.2441  0.0468  0.2910  1556.8180  0.157501 -385.819611 -385.810452 -385.809508 -385.854465  33.875 -1868.800868 -1879.941035 -1890.609943 -1741.417169
35267    gdb_35268                 C#CC1CC1CN1CC1       3.30203    0.909530    0.805240   0.7164   86.16 -0.2312  0.0492  0.2804  1474.9892  0.169734 -365.929616 -365.920418 -365.919474 -365.964284  34.554 -1925.559057 -1937.563304 -1948.825208 -1791.321077
35268    gdb_35269                 C#CC1CC1OC1CC1       3.10772    1.002700    0.871470   1.7690   82.50 -0.2397  0.0523  0.2919  1389.1375  0.156819 -385.809335 -385.800183 -385.799239 -385.844290  34.287 -1862.352586 -1873.497145 -1884.166054 -1735.032265
35269    gdb_35270                 C#CC1CN1CC1CC1       3.35323    0.911940    0.808970   0.7821   86.30 -0.2285  0.0347  0.2632  1474.3648  0.169612 -365.928806 -365.919608 -365.918664 -365.963373  34.645 -1925.050775 -1937.055022 -1948.316926 -1790.749416
35270    gdb_35271                 C#CC1CN1CC1CN1       4.10307    0.909840    0.824210   2.0305   82.66 -0.2361  0.0254  0.2615  1414.6525  0.158619 -381.968025 -381.958981 -381.958037 -382.002719  33.506 -1801.056879 -1812.268582 -1822.937490 -1673.212588
35271    gdb_35272                 C#CC1CN1CC1CO1       3.44777    0.900190    0.798230   1.8894   78.87 -0.2373  0.0277  0.2650  1439.5491  0.145655 -401.849967 -401.841003 -401.840059 -401.884543  32.865 -1739.245360 -1749.618711 -1759.694623 -1618.064587
35272    gdb_35273                 C#CC1NC1CC1CC1       3.33066    0.882670    0.793570   1.6711   85.84 -0.2423  0.0376  0.2800  1503.9392  0.170058 -365.935496 -365.926250 -365.925306 -365.970397  34.723 -1929.248810 -1941.222937 -1952.484841 -1795.157039
35273    gdb_35274                 C#CC1NC1CC1CO1       4.02372    0.816460    0.727520   0.6517   79.41 -0.2485  0.0337  0.2823  1536.4646  0.146195 -401.859195 -401.850196 -401.849252 -401.894005  32.927 -1745.036013 -1755.387402 -1765.463314 -1624.002077
35274    gdb_35275                 C#CC1NC1CN1CC1       3.42688    0.917430    0.820450   0.6330   82.82 -0.2306  0.0346  0.2652  1440.7498  0.158461 -381.969404 -381.960376 -381.959431 -382.003986  33.601 -1801.922214 -1813.143957 -1823.812238 -1674.007642
35275    gdb_35276                 C#CC1OC1CC1CC1       3.29461    0.911410    0.824090   1.6449   81.92 -0.2594  0.0208  0.2802  1452.8630  0.157249 -385.817882 -385.808729 -385.807785 -385.852766  33.938 -1867.715905 -1878.859837 -1889.528745 -1740.351031
35276    gdb_35277                 C#CC1OC1CC1CO1       4.14229    0.822330    0.735040   2.2558   75.58 -0.2636  0.0164  0.2801  1509.2377  0.133315 -421.740767 -421.731860 -421.730916 -421.775536  32.168 -1682.992316 -1692.512882 -1701.995798 -1568.670216
35277    gdb_35278                 C#CC1OC1CN1CC1       3.44610    0.938120    0.844370   1.5835   78.94 -0.2362  0.0177  0.2539  1399.0760  0.145602 -401.851101 -401.842180 -401.841236 -401.885548  32.839 -1739.956955 -1750.357289 -1760.433201 -1618.695234
35278    gdb_35279                 N#CC1CC1CC1CC1       3.24579    0.877990    0.785600   4.2743   83.72 -0.2787  0.0319  0.3106  1504.9378  0.171234 -366.004692 -365.995650 -365.994706 -366.039612  33.467 -1972.669923 -1984.772061 -1996.033965 -1838.590075
35279    gdb_35280                 N#CC1CC1CC1CO1       3.82652    0.823500    0.730530   2.8548   77.39 -0.2737  0.0273  0.3010  1522.5829  0.147375 -401.927798 -401.919034 -401.918090 -401.962434  31.663 -1788.085013 -1798.583866 -1808.659778 -1666.941890
35280    gdb_35281                 N#CC1CC1CN1CC1       3.34949    0.911180    0.810250   3.4158   80.89 -0.2427  0.0300  0.2727  1443.6129  0.159574 -382.038065 -382.029248 -382.028304 -382.072558  32.362 -1845.007609 -1856.361757 -1867.030665 -1717.037189
35281    gdb_35282                 N#CC1CC1NC1CC1       3.01520    0.997420    0.870880   3.9142   80.76 -0.2196  0.0252  0.2448  1380.9893  0.159476 -382.039943 -382.031009 -382.030065 -382.074640  33.231 -1846.186071 -1857.466801 -1868.135709 -1718.343663
35282    gdb_35283                 N#CC1CC1OC1CC1       2.89908    1.089040    0.889360   4.2803   77.67 -0.2592  0.0295  0.2887  1332.3918  0.146775 -401.920847 -401.912151 -401.911207 -401.955148  32.057 -1783.723198 -1794.264722 -1804.340634 -1662.369860
35283    gdb_35284                 N#CC1CN1CC1CC1       3.39384    0.916070    0.815870   3.2455   81.01 -0.2559  0.0130  0.2689  1440.7272  0.159325 -382.035566 -382.026719 -382.025775 -382.070022  32.543 -1843.439464 -1854.774787 -1865.443695 -1715.445826
35284    gdb_35285                 N#CC1CN1CC1CN1       3.84743    0.868210    0.765930   1.5887   78.32 -0.2511  0.0072  0.2583  1469.4808  0.148172 -398.074449 -398.065745 -398.064801 -398.108971  31.489 -1719.234725 -1729.770602 -1739.846514 -1597.659877
35285    gdb_35286                 N#CC1CN1CC1CO1       3.50071    0.900900    0.802820   4.0483   73.60 -0.2656  0.0054  0.2710  1409.2583  0.135342 -417.955552 -417.946937 -417.945993 -417.989981  30.786 -1656.896726 -1666.599898 -1676.082814 -1542.001084
35286    gdb_35287                 N#CC1NC1CC1CC1       3.38608    0.882150    0.795750   4.7603   80.56 -0.2692  0.0164  0.2857  1475.1538  0.159816 -382.042306 -382.033431 -382.032486 -382.077012  32.608 -1847.668875 -1858.986627 -1869.654908 -1719.832114
35287    gdb_35288                 N#CC1NC1CC1CO1       4.10019    0.817490    0.730490   3.0828   74.04 -0.2725  0.0124  0.2848  1504.2485  0.135907 -417.965535 -417.956896 -417.955952 -418.000151  30.841 -1663.161149 -1672.849260 -1682.332176 -1548.382850
35288    gdb_35289                 N#CC1NC1CN1CC1       3.47577    0.916890    0.823170   3.6987   77.63 -0.2421  0.0134  0.2555  1412.5568  0.148163 -398.075971 -398.067297 -398.066353 -398.110409  31.514 -1720.189794 -1730.744496 -1740.820408 -1598.562235
35289    gdb_35290                 N#CC1OC1CC1CC1       3.34343    0.912770    0.827220   3.7307   76.76 -0.2848 -0.0025  0.2823  1423.5058  0.146923 -401.922544 -401.913745 -401.912801 -401.957235  31.889 -1784.788081 -1795.264971 -1805.340883 -1663.679471
35290    gdb_35291                 N#CC1OC1CC1CO1       4.20522    0.824860    0.738470   2.2620   70.32 -0.2798 -0.0070  0.2728  1476.5852  0.122956 -437.844922 -437.836360 -437.835416 -437.879531  30.136 -1599.746344 -1608.594221 -1617.484141 -1491.701217
35291    gdb_35292                 N#CC1OC1CN1CC1       3.48933    0.939430    0.847300   2.5969   73.87 -0.2481 -0.0057  0.2424  1370.6939  0.135242 -417.955494 -417.946914 -417.945969 -417.989829  30.800 -1656.860331 -1666.585465 -1676.067754 -1541.905702
35292    gdb_35293              C#CC12CC(C#N)C1N2       5.77112    0.967590    0.911400   3.5877   78.16 -0.2649 -0.0001  0.2648  1234.4180  0.112386 -379.606344 -379.598372 -379.597428 -379.639016  29.977 -1574.784036 -1583.114218 -1591.411142 -1472.412845
35293    gdb_35294              C#CC12CC(C#N)C1O2       6.06427    0.963300    0.909810   5.0189   74.90 -0.2673 -0.0068  0.2605  1224.6971  0.099427 -399.484563 -399.476660 -399.475716 -399.517187  29.398 -1510.636301 -1518.121229 -1525.825157 -1414.972554
35294    gdb_35295              C#CC12CC1C(C2)C#N       3.24547    1.115820    0.968710   3.8831   81.34 -0.2511  0.0122  0.2633  1219.8179  0.123841 -363.566044 -363.557949 -363.557005 -363.598825  30.924 -1698.099595 -1707.241773 -1716.131693 -1589.419429
35295    gdb_35296              C#CC12CC1C(N2)C#N       3.29548    1.143030    0.982840   4.7336   77.91 -0.2509 -0.0024  0.2485  1190.2530  0.112132 -379.598570 -379.590614 -379.589670 -379.631200  30.292 -1569.905781 -1578.246003 -1586.542927 -1467.508235
35296    gdb_35297              C#CC12CC1C(O2)C#N       3.02372    1.264750    1.033400   4.2079   74.14 -0.2561 -0.0187  0.2374  1131.1421  0.099294 -399.473761 -399.465904 -399.464960 -399.506358  29.489 -1503.857949 -1511.371742 -1519.075670 -1408.177259
35297    gdb_35298              C#CC12CN1C(C2)C#N       3.33405    1.139700    0.995050   4.7755   78.03 -0.2574 -0.0102  0.2471  1183.5463  0.111924 -379.598238 -379.590286 -379.589342 -379.630874  30.099 -1569.697448 -1578.040180 -1586.337104 -1467.303667
35298    gdb_35299              C#CC1CC2(CC12)C#C       5.57361    0.954850    0.897490   0.2729   87.47 -0.2370  0.0251  0.2621  1290.4742  0.134024 -347.459515 -347.450990 -347.450045 -347.492456  33.120 -1779.855860 -1789.617390 -1799.099678 -1664.898721
35299    gdb_35300              C#CC1CC2(CC12)C#N       5.56012    0.959110    0.900920   3.8221   81.21 -0.2729  0.0056  0.2785  1259.6800  0.124013 -363.566605 -363.558489 -363.557545 -363.599351  30.807 -1698.451627 -1707.580628 -1716.470548 -1589.749498
35300    gdb_35301              C#CC1CC2(CN12)C#C       5.77504    0.990680    0.928750   1.5854   84.12 -0.2380  0.0046  0.2426  1240.5190  0.122279 -363.494243 -363.485881 -363.484937 -363.526994  32.197 -1653.043821 -1662.018455 -1670.908375 -1544.344830
35301    gdb_35302              C#CC1CC2(CN12)C#N       5.75436    0.995560    0.932270   4.4140   77.87 -0.2639 -0.0159  0.2480  1210.5942  0.112103 -379.598921 -379.590945 -379.590000 -379.631486  29.997 -1570.126037 -1578.453709 -1586.750005 -1467.687703
35302    gdb_35303              C#CC1CC2(NC12)C#C       5.89599    0.951530    0.896530   1.6810   84.74 -0.2290  0.0190  0.2480  1277.0021  0.122590 -363.496307 -363.487927 -363.486982 -363.529137  32.305 -1654.339000 -1663.302338 -1672.191631 -1545.689581
35303    gdb_35304              C#CC1CC2(NC12)C#N       5.87895    0.955680    0.899910   2.9570   78.62 -0.2577 -0.0020  0.2558  1246.5646  0.112404 -379.601014 -379.593019 -379.592075 -379.633664  30.091 -1571.439413 -1579.755163 -1588.052087 -1469.054417
35304    gdb_35305              C#CC1CC2(OC12)C#C       6.05038    0.958360    0.905410   1.9416   80.61 -0.2478  0.0099  0.2578  1255.8399  0.109616 -383.377882 -383.369591 -383.368646 -383.410705  31.571 -1592.297185 -1600.427819 -1608.724116 -1490.380938
35305    gdb_35306              C#CC1CC2(OC12)C#N       6.03489    0.962140    0.908660   3.8168   74.56 -0.2731 -0.0128  0.2603  1226.0493  0.099344 -399.480736 -399.472809 -399.471865 -399.513388  29.448 -1508.234824 -1515.704691 -1523.408619 -1412.588647
35306    gdb_35307              C#CC1NC2(CC12)C#N       5.61464    0.977840    0.912890   3.6023   78.28 -0.2447 -0.0094  0.2354  1232.2346  0.112254 -379.595241 -379.587237 -379.586292 -379.627913  30.251 -1567.816804 -1576.126905 -1584.423202 -1465.445613
35307    gdb_35308              C#CC1OC2(CC12)C#C       5.61388    1.003870    0.937320   1.9135   80.74 -0.2357 -0.0027  0.2330  1222.9651  0.109622 -383.370401 -383.362159 -383.361215 -383.403118  31.553 -1587.602790 -1595.764172 -1604.061096 -1485.620027
35308    gdb_35309              C#CC1OC2(CC12)C#N       5.61873    1.007270    0.940570   4.6339   74.54 -0.2652 -0.0240  0.2412  1193.9464  0.099395 -399.474022 -399.466155 -399.465210 -399.506568  29.388 -1504.021729 -1511.529246 -1519.232547 -1408.309036
35309    gdb_35310              N#CC1CC2(CC12)C#N       5.57112    0.962850    0.904040   1.0398   75.58 -0.2942 -0.0127  0.2815  1229.8597  0.113752 -379.672612 -379.664859 -379.663915 -379.705181  28.719 -1616.367803 -1624.835409 -1633.132333 -1513.931978
35310    gdb_35311              N#CC1CC2(CN12)C#N       5.76189    1.000360    0.936610   1.5235   72.19 -0.2867 -0.0358  0.2509  1180.9857  0.101713 -395.702501 -395.694864 -395.693920 -395.734910  27.994 -1486.519248 -1494.170465 -1501.874393 -1390.360396
35311    gdb_35312              N#CC1CC2(NC12)C#N       5.89448    0.960770    0.904560   2.2724   72.93 -0.2767 -0.0195  0.2572  1215.0862  0.102124 -395.706908 -395.699279 -395.698335 -395.739370  28.010 -1489.284680 -1496.940917 -1504.644845 -1393.159086
35312    gdb_35313              N#CC1CC2(OC12)C#N       6.05106    0.966590    0.912550   3.0732   68.96 -0.3036 -0.0301  0.2735  1195.7868  0.089075 -415.585461 -415.577904 -415.576960 -415.617918  27.357 -1425.346533 -1432.159398 -1439.270330 -1335.955366
35313    gdb_35314              N#CC1NC2(CC12)C#N       5.61214    0.982270    0.916390   2.0097   72.54 -0.2646 -0.0285  0.2361  1202.4066  0.101881 -395.699802 -395.692143 -395.691199 -395.732296  28.252 -1484.825601 -1492.463013 -1500.166941 -1388.720088
35314    gdb_35315              N#CC1OC2(CC12)C#N       5.62403    1.012720    0.945010   2.8790   68.91 -0.2888 -0.0451  0.2438  1164.1565  0.088972 -415.576270 -415.568741 -415.567797 -415.608643  27.407 -1419.579098 -1426.409533 -1433.520465 -1330.135220
35315    gdb_35316              C#CC1CC2(CC2)C=C1       4.34842    1.005970    0.910650   0.8705   89.13 -0.2280  0.0175  0.2455  1318.6647  0.159046 -348.718716 -348.710363 -348.709419 -348.751812  32.865 -1942.164200 -1953.810767 -1964.479675 -1813.933364
35316    gdb_35317              C#CC1CC2(CN2)C=C1       4.42178    1.011240    0.912660   1.4066   85.08 -0.2324  0.0105  0.2429  1291.9600  0.147903 -364.759959 -364.751801 -364.750856 -364.792827  31.879 -1819.440383 -1830.320134 -1840.395418 -1697.443848
35317    gdb_35318              C#CC1CC2(CO2)C=C1       4.40191    1.019530    0.921450   1.8767   81.31 -0.2504  0.0006  0.2511  1267.9387  0.135095 -384.643995 -384.635915 -384.634971 -384.676966  31.149 -1758.942868 -1768.983012 -1778.465928 -1643.748530
35318    gdb_35319              C#CC1OC2(CC2)C=C1       3.74022    1.169420    1.041190   1.4994   81.96 -0.2215  0.0065  0.2281  1183.1948  0.134340 -384.636668 -384.628523 -384.627578 -384.669716  31.581 -1754.345109 -1764.344465 -1773.826753 -1639.199090
35319    gdb_35320              N#CC1CC2(CC2)C=C1       4.33859    1.011030    0.914760   4.4243   83.58 -0.2449 -0.0001  0.2448  1287.1044  0.148900 -364.827591 -364.819613 -364.818668 -364.860568  30.698 -1861.880071 -1872.872774 -1882.948059 -1739.951935
35320    gdb_35321              N#CC1CC2(CN2)C=C1       4.42523    1.015320    0.915650   3.8916   79.59 -0.2479 -0.0074  0.2405  1261.3795  0.137696 -380.868117 -380.860330 -380.859386 -380.900820  29.748 -1738.706330 -1748.929706 -1758.412622 -1622.983630
35321    gdb_35322              N#CC1CC2(CO2)C=C1       4.40100    1.024630    0.925170   4.5283   75.84 -0.2677 -0.0175  0.2503  1237.1087  0.124901 -400.751629 -400.743925 -400.742981 -400.784429  29.013 -1677.880000 -1687.266907 -1696.156827 -1568.955733
35322    gdb_35323              N#CC1NC2(CC2)C=C1       3.55833    1.167580    1.054800   4.9470   79.33 -0.2341 -0.0054  0.2287  1169.3986  0.137228 -380.863329 -380.855464 -380.854520 -380.896203  30.281 -1735.701817 -1745.876248 -1755.359164 -1620.086421
35323    gdb_35324              N#CC1OC2(CC2)C=C1       3.69261    1.188460    1.056320   4.4224   76.52 -0.2407 -0.0132  0.2276  1147.7014  0.124100 -400.743328 -400.735558 -400.734614 -400.776109  29.492 -1672.671048 -1682.016539 -1690.906459 -1563.734858
35324    gdb_35325               C#CC1CC2(C1)CCC2       5.12999    0.857940    0.852730   0.8957   89.94 -0.2512  0.0521  0.3033  1441.1826  0.182108 -349.902832 -349.894055 -349.893111 -349.936424  34.311 -2057.356027 -2070.513636 -2082.368536 -1916.065474
35325    gdb_35326               C#CC1CC2(CCC2)O1       4.59486    0.971440    0.932900   1.6512   82.06 -0.2473  0.0243  0.2716  1316.8357  0.158174 -385.829597 -385.821082 -385.820137 -385.863365  32.656 -1875.067173 -1886.611456 -1897.279737 -1747.001999
35326    gdb_35327               C#CC1CC2(CCO2)C1       5.44939    0.872910    0.863170   1.8723   82.79 -0.2416  0.0514  0.2930  1388.1556  0.158261 -385.830376 -385.821776 -385.820832 -385.864182  32.675 -1875.556003 -1887.046947 -1897.715855 -1747.514674
35327    gdb_35328               C#CC1CC2(C1)COC2       5.51186    0.842140    0.834830   1.1713   82.10 -0.2468  0.0446  0.2914  1410.4755  0.158314 -385.820788 -385.812136 -385.811191 -385.854876  32.468 -1869.539446 -1880.997761 -1891.666041 -1741.675075
35328    gdb_35329               C#CC1CC2(COC2)O1       4.75864    0.965080    0.923010   2.2739   74.45 -0.2515  0.0145  0.2659  1278.5671  0.134246 -421.745386 -421.737012 -421.736068 -421.779331  30.903 -1685.890780 -1695.745809 -1705.228725 -1571.051613
35329    gdb_35330             C1CC2(C1)CC(C2)C#N       5.12789    0.859200    0.854150   4.4202   84.32 -0.2902  0.0316  0.3218  1409.6777  0.172020 -366.011647 -366.003256 -366.002312 -366.045064  32.125 -1977.034248 -1989.544895 -2000.806799 -1842.011254
35330    gdb_35331               N#CC1CC2(CCC2)N1       3.72137    1.099310    0.999860   3.2192   79.71 -0.2454  0.0182  0.2636  1232.6340  0.160646 -382.054012 -382.045787 -382.044842 -382.087242  31.468 -1855.014495 -1866.740129 -1877.408409 -1726.251531
35331    gdb_35332               N#CC1CC2(CCC2)O1       4.48436    0.990010    0.945090   4.4111   76.52 -0.2700  0.0031  0.2731  1277.1267  0.147892 -401.935513 -401.927352 -401.926408 -401.969103  30.601 -1792.926245 -1803.803486 -1813.879398 -1671.126748
35332    gdb_35333               N#CC1CC2(CCO2)C1       5.44863    0.874170    0.864790   5.0943   77.31 -0.2579  0.0307  0.2885  1356.9153  0.148152 -401.938606 -401.930400 -401.929455 -401.972184  30.496 -1794.867130 -1805.716133 -1815.791418 -1673.060103
35333    gdb_35334               C1C(CC12COC2)C#N       5.49686    0.843700    0.836450   2.4841   76.64 -0.2587  0.0232  0.2820  1378.7331  0.148180 -401.928606 -401.920332 -401.919388 -401.962535  30.307 -1788.592040 -1799.398373 -1809.474285 -1667.005269
35334    gdb_35335               N#CC1CC2(COC2)N1       3.87180    1.081720    0.982970   2.6162   72.28 -0.2578  0.0087  0.2666  1201.8953  0.136697 -417.970083 -417.961981 -417.961036 -418.003636  29.722 -1666.015060 -1676.040143 -1685.522432 -1550.569719
35335    gdb_35336               N#CC1CC2(COC2)O1       4.68135    0.978650    0.932470   3.3986   69.10 -0.2645 -0.0078  0.2567  1242.1100  0.123928 -437.850052 -437.842032 -437.841088 -437.883782  28.869 -1602.965465 -1612.153452 -1621.043372 -1494.368758
35336    gdb_35337             C#CC1CC23CC(C2)C13       3.61365    1.354360    1.216450   0.6988   87.84 -0.2331  0.0439  0.2770  1079.6886  0.159489 -348.599836 -348.592398 -348.591454 -348.631319  30.954 -1867.565930 -1879.786668 -1890.455576 -1738.322922
35337    gdb_35338             C#CC1CC23CC(C2)N13       3.63390    1.415960    1.262790   1.1472   84.73 -0.2161  0.0269  0.2431  1037.5805  0.147145 -364.638107 -364.630729 -364.629785 -364.669499  30.571 -1742.977156 -1754.346364 -1764.422276 -1620.054418
35338    gdb_35339             C#CC1CC23CC(O2)C13       3.73423    1.421330    1.275080   2.2659   80.23 -0.2267  0.0465  0.2732  1018.7944  0.134545 -384.521453 -384.514097 -384.513153 -384.552944  29.986 -1682.046660 -1692.541120 -1702.024036 -1565.923609
35339    gdb_35340             C#CC1CC23CN(C2)C13       3.67640    1.360220    1.215190   2.0317   84.28 -0.2127  0.0324  0.2452  1061.3930  0.147580 -364.616194 -364.608792 -364.607848 -364.647685  30.424 -1729.226551 -1740.580699 -1750.656611 -1606.365937
35340    gdb_35341             C#CC1NC23CN(C2)C13       3.80182    1.364240    1.224450   1.6886   80.90 -0.2148  0.0220  0.2368  1039.7035  0.135793 -380.645156 -380.637850 -380.636906 -380.676559  29.943 -1598.796296 -1609.321504 -1618.804420 -1482.257834
35341    gdb_35342             C#CC1OC23CC(C2)C13       3.86350    1.369530    1.245640   1.7475   79.98 -0.2430  0.0154  0.2584  1033.3388  0.135214 -384.509037 -384.501838 -384.500894 -384.540347  29.605 -1674.255508 -1684.848487 -1694.331403 -1558.018878
35342    gdb_35343             C#CC1OC23CN(C2)C13       3.93955    1.369300    1.240110   0.2645   76.85 -0.2312  0.0067  0.2379  1017.4630  0.123086 -400.526566 -400.519352 -400.518408 -400.557937  29.201 -1536.650942 -1546.345328 -1555.235248 -1426.829964
35343    gdb_35344             N#CC1CC23CC(C2)C13       3.61556    1.374110    1.232340   4.1598   82.04 -0.2550  0.0246  0.2796  1047.2218  0.149336 -364.708507 -364.701447 -364.700503 -364.739821  28.792 -1787.153790 -1798.722546 -1808.798458 -1664.182106
35344    gdb_35345             N#CC1CC23CC(C2)N13       3.63410    1.438900    1.281040   3.5871   78.86 -0.2377  0.0070  0.2447  1005.2044  0.136887 -380.745617 -380.738600 -380.737656 -380.776844  28.475 -1661.836477 -1672.543036 -1682.025952 -1545.187574
35345    gdb_35346             N#CC1CC23CC(O2)C13       3.73454    1.452250    1.298390   5.6180   74.63 -0.2496  0.0268  0.2765   983.5108  0.124452 -400.630268 -400.623310 -400.622366 -400.661545  27.781 -1601.724880 -1611.579909 -1620.469829 -1491.844917
35346    gdb_35347             N#CC1CC23CN(C2)C13       3.68229    1.378880    1.230600   4.6343   78.54 -0.2289  0.0129  0.2418  1029.4645  0.137357 -380.723502 -380.716472 -380.715528 -380.754822  28.298 -1647.959116 -1658.657517 -1668.140433 -1531.368571
35347    gdb_35348             N#CC1NC23CC(C2)C13       3.74325    1.379420    1.242870   4.9170   78.36 -0.2406  0.0118  0.2524  1025.0782  0.137550 -380.735012 -380.728048 -380.727104 -380.766236  28.334 -1655.181744 -1665.921561 -1675.404477 -1538.530959
35348    gdb_35349             N#CC1NC23CN(C2)C13       3.81110    1.381680    1.239030   4.9712   75.16 -0.2331  0.0016  0.2347  1008.6039  0.125432 -396.750882 -396.743920 -396.742976 -396.782133  27.921 -1516.536141 -1526.388032 -1535.277952 -1406.279672
35349    gdb_35350             N#CC1OC23CC(C2)C13       3.85628    1.392210    1.262240   4.3063   74.24 -0.2682 -0.0046  0.2636  1001.1258  0.124903 -400.614235 -400.607387 -400.606443 -400.645383  27.550 -1591.664028 -1601.588083 -1610.478003 -1481.703116
35350    gdb_35351             N#CC1OC23CN(C2)C13       3.93416    1.390850    1.256130   3.8434   71.18 -0.2503 -0.0140  0.2363   985.8436  0.112720 -416.630435 -416.623563 -416.622619 -416.661646  27.184 -1453.225503 -1462.245317 -1470.542241 -1349.681498
35351    gdb_35352                C#CC1CC2=CCCC12       2.72279    1.449280    1.211750   0.3404   87.60 -0.2263  0.0193  0.2457  1104.7285  0.159865 -348.706085 -348.698119 -348.697175 -348.738528  31.622 -1934.238134 -1946.127547 -1956.796455 -1805.597534
35352    gdb_35353                C#CC1CC2=CCOC12       2.61290    1.612020    1.339480   1.5359   80.23 -0.2287  0.0044  0.2331  1013.7884  0.135663 -384.621204 -384.613406 -384.612461 -384.653607  30.097 -1744.641310 -1754.858411 -1764.340700 -1629.090548
35353    gdb_35354                C#CC1CC2=NCCN12       3.06245    1.452540    1.203910   2.3071   79.26 -0.2241  0.0205  0.2446  1060.8603  0.137225 -380.818604 -380.810929 -380.809985 -380.850839  29.632 -1707.636477 -1717.930134 -1727.413050 -1591.620103
35354    gdb_35355                C#CC1NC2=NCCC12       3.02321    1.425670    1.222840   2.3916   79.09 -0.2322  0.0154  0.2476  1059.2079  0.137461 -380.812711 -380.805105 -380.804160 -380.844807  29.845 -1703.938566 -1714.275522 -1723.757810 -1587.834968
35355    gdb_35356                C#CC1OC2=NCCC12       3.16673    1.403960    1.202010   3.6481   75.13 -0.2523  0.0013  0.2535  1053.0219  0.124804 -400.686240 -400.678777 -400.677833 -400.718284  28.906 -1636.847814 -1646.385951 -1655.275871 -1527.449150
35356    gdb_35357                N#CC1CC2=CCCC12       2.74882    1.464200    1.222170   3.6793   82.26 -0.2412  0.0044  0.2457  1075.8859  0.149718 -364.814450 -364.806858 -364.805914 -364.846727  29.456 -1853.633976 -1864.868897 -1874.944809 -1731.266583
35357    gdb_35358                N#CC1CC2=CCOC12       2.64503    1.625880    1.354600   4.1629   75.07 -0.2464 -0.0108  0.2356   985.8974  0.125526 -400.729071 -400.721671 -400.720727 -400.761243  27.926 -1663.724652 -1673.302322 -1682.192242 -1554.406309
35358    gdb_35359                N#CC1CC2=NCCN12       3.09105    1.463250    1.210600   2.8546   74.12 -0.2421  0.0010  0.2432  1034.2350  0.126887 -396.923395 -396.916060 -396.915116 -396.955473  27.620 -1624.789601 -1634.407431 -1643.297351 -1515.052082
35359    gdb_35360                N#CC1NC2=NCCC12       3.05110    1.438780    1.229550   3.0157   73.90 -0.2495 -0.0040  0.2455  1032.0609  0.127119 -396.917370 -396.910109 -396.909165 -396.949297  27.829 -1621.008859 -1630.673125 -1639.563045 -1511.176586
35360    gdb_35361                N#CC1OC2=NCCC12       3.18588    1.418350    1.210840   4.4295   69.85 -0.2714 -0.0194  0.2520  1025.0828  0.114390 -416.788523 -416.781396 -416.780452 -416.820415  26.926 -1552.427146 -1561.286945 -1569.583869 -1449.310474
35361    gdb_35362               C#CC1CC2C3CC1C23       3.68507    1.375260    1.223110   0.8972   83.59 -0.2479  0.0566  0.3045  1063.9738  0.161149 -348.702639 -348.695339 -348.694395 -348.734162  30.161 -1932.075738 -1944.383072 -1955.051980 -1802.857830
35362    gdb_35363               C#CC1CC2C3CN1C23       3.81800    1.426900    1.264970   1.5967   80.21 -0.2250  0.0433  0.2683  1022.4618  0.149319 -364.732603 -364.725484 -364.724539 -364.763911  29.283 -1802.274246 -1813.805979 -1823.881264 -1679.298798
35363    gdb_35364               C#CC1CC2C3OC1C23       3.87362    1.405400    1.255000   2.1176   76.37 -0.2309  0.0527  0.2836  1016.8290  0.136782 -384.617577 -384.610492 -384.609547 -384.649012  28.726 -1742.365335 -1753.029850 -1762.512139 -1626.207144
35364    gdb_35365               C#CC1OC2C3CC1C23       3.82522    1.441370    1.285970   1.7910   76.52 -0.2327  0.0367  0.2694  1001.7829  0.136758 -384.617748 -384.610716 -384.609771 -384.649063  28.637 -1742.472639 -1753.170412 -1762.652701 -1626.239147
35365    gdb_35366               C#CC1OC2C3OC1C23       3.95317    1.492940    1.326340   2.2926   69.44 -0.2247  0.0337  0.2585   951.9217  0.112280 -420.527327 -420.520515 -420.519571 -420.558543  27.194 -1549.399415 -1558.457507 -1566.754431 -1446.218737
35366    gdb_35367               N#CC1CC2C3C1CN23       3.81146    1.364630    1.285750   2.7210   74.27 -0.2444  0.0251  0.2694  1006.4633  0.139183 -380.846849 -380.840037 -380.839092 -380.878172  27.124 -1725.360468 -1736.195666 -1745.677955 -1608.771806
35367    gdb_35368               N#CC1CC2C3CC1C23       3.68486    1.387660    1.232410   4.3461   78.20 -0.2707  0.0373  0.3080  1034.9778  0.150999 -364.811742 -364.804818 -364.803874 -364.843087  28.008 -1851.934681 -1863.588778 -1873.664690 -1728.982450
35368    gdb_35369               N#CC1CC2C3CC1N23       3.75474    1.410180    1.243950   2.9469   74.35 -0.2514  0.0285  0.2800  1009.4565  0.139411 -380.855524 -380.848680 -380.847736 -380.886876  27.134 -1730.804109 -1741.619227 -1751.102143 -1614.233645
35369    gdb_35370               N#CC1CC2C3CN1C23       3.81951    1.439900    1.274650   4.6763   74.82 -0.2441  0.0227  0.2669   994.1640  0.139075 -380.840076 -380.833316 -380.832372 -380.871220  27.196 -1721.110350 -1731.978178 -1741.461094 -1604.409364
35370    gdb_35371               N#CC1CC2C3OC1C23       3.87273    1.420840    1.266600   5.4423   71.05 -0.2477  0.0324  0.2801   987.1646  0.126595 -400.725702 -400.718992 -400.718048 -400.756958  26.583 -1661.610574 -1671.621225 -1680.511145 -1551.717433
35371    gdb_35372               N#CC1CN2C3CC1C23       3.79067    1.407910    1.261860   3.3483   74.88 -0.2562  0.0300  0.2863  1002.5503  0.139210 -380.848825 -380.842048 -380.841104 -380.880056  27.087 -1726.600426 -1737.457587 -1746.940503 -1609.954033
35372    gdb_35373               N#CC1NC2C3CC1C23       3.78845    1.418630    1.260330   4.8441   74.84 -0.2291  0.0316  0.2608  1004.0979  0.139200 -380.845014 -380.838173 -380.837229 -380.876282  27.580 -1724.208989 -1735.025989 -1744.508905 -1607.585814
35373    gdb_35374               N#CC1NC2C3NC1C23       3.84405    1.450430    1.281320   5.9811   71.46 -0.2271  0.0346  0.2618   977.3872  0.127610 -396.872776 -396.866063 -396.865119 -396.903934  26.955 -1593.025723 -1603.033864 -1611.923784 -1482.710896
35374    gdb_35375               N#CC1NC2C3OC1C23       3.90297    1.474820    1.303340   6.1362   67.70 -0.2352  0.0285  0.2638   952.6374  0.114782 -416.754945 -416.748339 -416.747395 -416.786078  26.127 -1531.356648 -1540.543380 -1548.840304 -1427.763698
35375    gdb_35376               N#CC1OC2C3CC1C23       3.81857    1.458560    1.298840   4.7881   71.19 -0.2542  0.0160  0.2703   972.4442  0.126441 -400.724032 -400.717347 -400.716403 -400.755189  26.595 -1660.562634 -1670.588973 -1679.478893 -1550.607369
35376    gdb_35377               N#CC1OC2C3NC1C23       3.89423    1.487520    1.319410   5.9476   67.87 -0.2336  0.0191  0.2527   946.5787  0.114805 -416.751505 -416.744939 -416.743995 -416.782561  25.989 -1529.198017 -1538.409850 -1546.706774 -1425.556748
35377    gdb_35378               N#CC1OC2C3OC1C23       3.94866    1.514980    1.343530   5.6720   64.18 -0.2454  0.0124  0.2577   921.4983  0.101959 -436.632658 -436.626201 -436.625257 -436.663693  25.148 -1466.891394 -1475.283072 -1482.987000 -1369.974511
35378    gdb_35379               C#CC1CC2C3CC2C13       3.95926    1.292500    1.170400   0.7479   85.14 -0.2533  0.0576  0.3109  1100.8970  0.161036 -348.686709 -348.679510 -348.678565 -348.718272  29.648 -1922.079520 -1934.450232 -1945.118513 -1792.886712
35379    gdb_35380               C#CC1CC2C3OC2C13       4.05672    1.286750    1.163560   1.7184   76.99 -0.2318  0.0459  0.2776  1065.7626  0.136461 -384.594896 -384.587827 -384.586883 -384.626447  28.591 -1728.132803 -1738.807359 -1748.290275 -1612.047403
35380    gdb_35381               C#CC1OC2C3CC2C13       4.22469    1.327080    1.214390   1.6678   77.66 -0.2450  0.0355  0.2805  1044.7965  0.136833 -384.605729 -384.598805 -384.597860 -384.637034  28.184 -1734.930608 -1745.696153 -1755.178441 -1618.690841
35381    gdb_35382               C#CC1OC2C3OC2C13       4.32759    1.322150    1.208570   1.2138   69.81 -0.2411  0.0210  0.2621  1009.4302  0.112120 -420.511346 -420.504556 -420.503612 -420.542635  27.125 -1539.371193 -1548.443091 -1556.740015 -1436.236324
35382    gdb_35383               N#CC1CC2C3CC2C13       3.98789    1.297390    1.175120   4.1967   79.75 -0.3040  0.0385  0.3425  1073.3495  0.150908 -364.795882 -364.789066 -364.788122 -364.827250  27.487 -1841.982388 -1853.704257 -1863.780169 -1719.044590
35383    gdb_35384               N#CC1CC2C3CC2N13       4.00226    1.364190    1.222740   4.8129   76.36 -0.2568  0.0246  0.2814  1028.5573  0.138754 -380.824708 -380.817995 -380.817051 -380.855938  26.911 -1711.466792 -1722.364113 -1731.847029 -1594.819771
35384    gdb_35385               N#CC1CC2C3CN2C13       4.08927    1.318790    1.194330   5.3148   76.44 -0.2450  0.0333  0.2783  1046.2540  0.139100 -380.822301 -380.815580 -380.814636 -380.853580  26.784 -1709.956377 -1720.848679 -1730.331595 -1593.340105
35385    gdb_35386               N#CC1CC2C3OC2C13       4.09313    1.289680    1.166710   3.4569   71.78 -0.2479  0.0260  0.2739  1039.2379  0.126260 -400.702770 -400.696081 -400.695137 -400.734115  26.459 -1647.220538 -1657.244366 -1666.134286 -1537.383245
35386    gdb_35387               N#CC1CN2C3CC2C13       4.17129    1.306470    1.194150   3.6874   76.48 -0.2520  0.0329  0.2849  1045.0261  0.138954 -380.826555 -380.819841 -380.818897 -380.857817  26.849 -1712.625801 -1723.522494 -1733.005410 -1595.998860
35387    gdb_35388               N#CC1NC2C3CC2C13       4.15009    1.307880    1.188780   4.8773   76.11 -0.2435  0.0297  0.2732  1048.4853  0.139393 -380.832207 -380.825522 -380.824578 -380.863410  26.958 -1716.172482 -1727.087373 -1736.570289 -1599.508518
35388    gdb_35389               N#CC1NC2C3NC2C13       4.22922    1.299480    1.181290   4.0766   72.50 -0.2450  0.0222  0.2672  1031.2962  0.127821 -396.862591 -396.855994 -396.855050 -396.893769  26.343 -1586.634544 -1596.715476 -1605.605396 -1476.332267
35389    gdb_35390               N#CC1NC2C3OC2C13       4.27848    1.296840    1.178120   4.0611   68.28 -0.2462  0.0152  0.2614  1015.7042  0.114636 -416.737935 -416.731374 -416.730430 -416.769106  25.965 -1520.682720 -1529.897690 -1538.194614 -1417.113615
35390    gdb_35391               N#CC1OC2C3CC2C13       4.24370    1.336300    1.222990   4.4794   72.31 -0.2677  0.0149  0.2825  1016.2524  0.126550 -400.712128 -400.705561 -400.704617 -400.743252  26.130 -1653.092767 -1663.193152 -1672.083072 -1543.116795
35391    gdb_35392               N#CC1OC2C3NC2C13       4.31311    1.330330    1.217400   3.7021   68.83 -0.2539  0.0065  0.2603   998.2360  0.114935 -416.741376 -416.734899 -416.733954 -416.772476  25.503 -1522.841979 -1532.109659 -1540.405956 -1419.228320
35392    gdb_35393               N#CC1OC2C3OC2C13       4.35685    1.329080    1.215510   3.0594   64.63 -0.2592 -0.0009  0.2583   982.0223  0.101760 -436.616133 -436.609694 -436.608750 -436.647235  25.100 -1456.521808 -1464.924781 -1472.628709 -1359.646968
35393    gdb_35394               C#CC1CC2C3CC3C12       2.92813    1.548840    1.282740   0.8964   83.80 -0.2329  0.0493  0.2822  1041.5182  0.159752 -348.663265 -348.655694 -348.654750 -348.695001  31.144 -1907.368199 -1919.505478 -1930.174386 -1778.283950
35394    gdb_35395               C#CC1CC2C3OC3C12       3.06517    1.596480    1.331730   2.2223   76.77 -0.2435  0.0481  0.2916   986.7712  0.135498 -384.587545 -384.580174 -384.579230 -384.619278  29.536 -1723.519984 -1734.005032 -1743.487948 -1607.548791
35395    gdb_35396               C#CC1OC2C3CC3C12       3.10305    1.579900    1.326700   1.9390   76.77 -0.2436  0.0198  0.2633   989.8374  0.135834 -384.585656 -384.578375 -384.577430 -384.617205  29.397 -1722.334620 -1732.876144 -1742.358432 -1606.247965
35396    gdb_35397               C#CC1OC2C3CN3C12       3.18306    1.603590    1.339930   0.4449   73.41 -0.2358  0.0090  0.2449   963.8477  0.124040 -400.620114 -400.612946 -400.612002 -400.651576  28.575 -1595.353154 -1605.076406 -1613.966326 -1485.589279
35397    gdb_35398               C#CC1OC2C3NC3C12       3.11281    1.630710    1.353640   3.2312   73.78 -0.2267  0.0261  0.2528   961.7269  0.124049 -400.618885 -400.611703 -400.610759 -400.650376  28.702 -1594.581945 -1604.296412 -1613.186332 -1484.836269
35398    gdb_35399               C#CC1OC2C3OC3C12       3.12942    1.682690    1.388850   2.9594   69.76 -0.2507  0.0181  0.2688   930.3822  0.111359 -420.503369 -420.496294 -420.495350 -420.534828  27.848 -1534.365554 -1543.258612 -1551.555536 -1431.337361
35399    gdb_35400               N#CC1CC2C1C1CN21       4.56447    1.145080    1.086050   3.0712   75.80 -0.2437  0.0244  0.2681  1117.7614  0.137889 -380.809081 -380.801993 -380.801049 -380.840632  28.132 -1701.660708 -1712.322714 -1721.805630 -1585.215118
35400    gdb_35401               N#CC1CC2C3CC3C12       2.93491    1.571650    1.299970   4.2495   78.41 -0.2520  0.0291  0.2811  1010.8546  0.149663 -364.772457 -364.765273 -364.764329 -364.804011  28.944 -1827.282990 -1838.773935 -1848.849847 -1704.461909
35401    gdb_35402               N#CC1CC2C3CC3N12       2.99027    1.663770    1.351700   3.7188   75.18 -0.2361  0.0093  0.2454   966.1625  0.137768 -380.806111 -380.799062 -380.798118 -380.837491  28.125 -1699.797007 -1710.483485 -1719.966401 -1583.244113
35402    gdb_35403               N#CC1CC2C3CN3C12       3.01334    1.594140    1.312470   4.5294   74.97 -0.2400  0.0193  0.2593   984.9680  0.137907 -380.807282 -380.800207 -380.799263 -380.838736  28.146 -1700.531820 -1711.201983 -1720.684899 -1584.025361
35403    gdb_35404               N#CC1CC2C3NC3C12       3.03543    1.597430    1.330940   5.1775   75.36 -0.2382  0.0360  0.2742   980.2017  0.138139 -380.812930 -380.805871 -380.804927 -380.844445  28.135 -1704.075991 -1714.756194 -1724.239110 -1587.607810
35404    gdb_35405               N#CC1CC2C3OC3C12       3.07243    1.627300    1.354470   5.5229   71.42 -0.2699  0.0278  0.2977   954.4500  0.125359 -400.696465 -400.689481 -400.688537 -400.728003  27.357 -1643.264093 -1653.102807 -1661.992727 -1533.547910
35405    gdb_35406               N#CC1CN2C3CC3C12       3.03447    1.593420    1.324590   2.7673   74.98 -0.2370  0.0205  0.2576   980.9378  0.138107 -380.807670 -380.800662 -380.799718 -380.839097  27.908 -1700.775293 -1711.487499 -1720.970415 -1584.251892
35406    gdb_35407               N#CC1NC2C3CC3C12       3.08957    1.550940    1.304370   4.7760   75.22 -0.2419  0.0164  0.2583   993.2177  0.138034 -380.810632 -380.803543 -380.802599 -380.842134  28.423 -1702.633975 -1713.295353 -1722.778269 -1586.157637
35407    gdb_35408               N#CC1NC2C3CN3C12       3.15813    1.581320    1.320580   4.9688   71.69 -0.2442  0.0062  0.2504   965.5539  0.126172 -396.844572 -396.837582 -396.836638 -396.875980  27.660 -1575.327459 -1585.161780 -1594.051700 -1465.169509
35408    gdb_35409               N#CC1NC2C3NC3C12       3.07887    1.628370    1.345960   5.7464   72.11 -0.2336  0.0229  0.2565   956.8935  0.126301 -396.844655 -396.837672 -396.836728 -396.876075  27.715 -1575.379542 -1585.218256 -1594.108176 -1465.229122
35409    gdb_35410               N#CC1NC2C3OC3C12       3.11973    1.657150    1.369600   6.2373   68.13 -0.2470  0.0147  0.2618   931.4594  0.113564 -416.728410 -416.721514 -416.720570 -416.759832  26.911 -1514.705697 -1523.710451 -1532.007375 -1411.294096
35410    gdb_35411               N#CC1OC2C3CC3C12       3.10243    1.607620    1.345630   4.4697   71.43 -0.2658 -0.0019  0.2640   959.2352  0.125571 -400.691545 -400.684621 -400.683677 -400.722915  27.335 -1640.176749 -1650.053113 -1658.943033 -1530.355144
35411    gdb_35412               N#CC1OC2C3CN3C12       3.18519    1.628040    1.357140   3.9317   68.08 -0.2531 -0.0135  0.2396   934.6835  0.113651 -416.724422 -416.717588 -416.716644 -416.755725  26.588 -1512.203191 -1521.246851 -1529.543775 -1408.716917
35412    gdb_35413               N#CC1OC2C3NC3C12       3.10566    1.682490    1.386760   5.7019   68.38 -0.2467  0.0057  0.2524   924.4886  0.113840 -416.726463 -416.719669 -416.718724 -416.757721  26.587 -1513.483937 -1522.552697 -1530.848994 -1409.969425
35413    gdb_35414               N#CC1OC2C3OC3C12       3.13394    1.722020    1.415430   5.8316   64.45 -0.2761 -0.0035  0.2725   897.7930  0.101110 -436.609162 -436.602460 -436.601515 -436.640408  25.767 -1452.147442 -1460.385380 -1468.088681 -1355.362964
35414    gdb_35415                C#CC1CC2C=CCC12       2.59993    1.575520    1.288640   0.6445   85.16 -0.2337  0.0266  0.2602  1057.5237  0.160339 -348.722703 -348.714862 -348.713917 -348.755459  31.101 -1944.666079 -1956.633930 -1967.302211 -1816.221889
35415    gdb_35416                C#CC1CC2C=CCN12       2.61764    1.678670    1.360450   1.0554   81.70 -0.2156  0.0205  0.2361  1006.6715  0.148631 -364.757385 -364.749745 -364.748801 -364.789605  30.203 -1817.825175 -1829.029975 -1839.105887 -1695.422014
35416    gdb_35417                C#CC1CC2N=COC12       2.91683    1.591120    1.315060   1.4252   73.33 -0.2467  0.0143  0.2609   986.7025  0.125283 -400.713634 -400.706246 -400.705302 -400.746071  28.329 -1654.037795 -1663.622995 -1672.512915 -1544.885742
35417    gdb_35418                C#CC1OC2C=CCC12       2.69142    1.613070    1.332470   1.9972   77.60 -0.2462  0.0067  0.2529  1006.5555  0.136520 -384.643785 -384.636265 -384.635320 -384.676046  29.380 -1758.811091 -1769.202640 -1778.684928 -1643.171222
35418    gdb_35419                N#CC1CC2C=CCC12       2.55782    1.638190    1.332510   3.9818   79.80 -0.2483  0.0143  0.2626  1017.0724  0.150236 -364.831784 -364.824345 -364.823400 -364.864205  28.908 -1864.511217 -1875.842147 -1885.917431 -1742.234185
35419    gdb_35420                N#CC1CC2C=CCN12       2.59314    1.734430    1.399680   3.1475   76.39 -0.2360  0.0068  0.2428   970.2664  0.138424 -380.864965 -380.857697 -380.856753 -380.896951  28.097 -1736.728421 -1747.277475 -1756.760391 -1620.555798
35420    gdb_35421                N#CC1CC2N=COC12       2.92213    1.617320    1.334930   4.0137   68.19 -0.2653 -0.0009  0.2644   956.1394  0.115101 -416.820773 -416.813780 -416.812836 -416.852909  26.186 -1572.664311 -1581.608197 -1589.905121 -1469.700752
35421    gdb_35422                N#CC1NC2C=CCC12       2.94779    1.474820    1.217420   4.5927   76.57 -0.2456  0.0037  0.2493  1043.7295  0.138645 -380.867567 -380.860184 -380.859240 -380.900088  28.422 -1738.361200 -1748.838090 -1758.321006 -1622.524293
35422    gdb_35423                N#CC1OC2C=CCC12       2.66765    1.661280    1.364570   4.2148   72.34 -0.2644 -0.0099  0.2545   971.5765  0.126210 -400.749992 -400.742818 -400.741874 -400.782083  27.341 -1676.852768 -1686.572255 -1695.462175 -1567.483597
35423    gdb_35424               C#CC1CC2CC(C1)O2       3.20293    1.356270    1.304000   1.0367   79.23 -0.2392  0.0486  0.2878  1056.3699  0.160976 -385.848165 -385.840575 -385.839630 -385.879993  30.740 -1886.718760 -1898.843489 -1909.511770 -1757.436218
35424    gdb_35425               C#CC1CC2CC(C2)C1       3.67635    1.171870    1.069190   0.8624   87.71 -0.2542  0.0581  0.3123  1205.1717  0.185059 -349.923263 -349.915434 -349.914490 -349.955320  32.237 -2070.176664 -2083.929151 -2095.784051 -1927.922884
35425    gdb_35426               C#CC1CC2CC(C2)O1       3.27819    1.377460    1.318660   1.5382   80.00 -0.2455  0.0397  0.2852  1052.0386  0.160566 -385.837874 -385.830262 -385.829318 -385.869742  30.880 -1880.261065 -1892.371989 -1903.040897 -1751.003624
35426    gdb_35427               C#CC1CN2CC(C2)O1       3.41080    1.392210    1.318990   0.2650   76.95 -0.2152  0.0331  0.2483  1027.6148  0.148812 -401.863811 -401.856307 -401.855363 -401.895707  30.049 -1747.932595 -1759.222109 -1769.298021 -1625.070097
35427    gdb_35428               C#CC1OC2CC(C2)O1       3.42764    1.434870    1.390050   1.6381   72.97 -0.2556  0.0351  0.2907   989.9546  0.136247 -421.757504 -421.750177 -421.749233 -421.789047  29.481 -1693.494934 -1704.006965 -1713.489881 -1577.148490
35428    gdb_35429               N#CC1CC2CC(C1)O2       3.20577    1.373980    1.318130   2.3196   73.98 -0.2546  0.0301  0.2847  1026.1272  0.150735 -401.957133 -401.949902 -401.948958 -401.988820  28.628 -1806.492989 -1817.953814 -1828.029726 -1683.499343
35429    gdb_35430               N#CC1CC2CC(C2)C1       3.66852    1.179490    1.074380   4.3405   82.27 -0.2943  0.0391  0.3333  1174.9973  0.174928 -366.032517 -366.025061 -366.024116 -366.064409  30.089 -1990.130361 -2003.227729 -2014.489005 -1854.150416
35430    gdb_35431               N#CC1CC2CC(C2)N1       3.73101    1.218700    1.113490   4.2083   78.92 -0.2325  0.0247  0.2572  1132.5405  0.163224 -382.067292 -382.059913 -382.058969 -382.099129  29.668 -1863.347815 -1875.604321 -1886.273229 -1733.710731
35431    gdb_35432               N#CC1CC2CC(C2)O1       3.27465    1.396610    1.337220   4.1885   74.66 -0.2675  0.0208  0.2883  1020.9191  0.150316 -401.945530 -401.938285 -401.937340 -401.977204  28.803 -1799.212003 -1810.664042 -1820.739326 -1676.210198
35432    gdb_35433               N#CC1CC2CN(C2)C1       3.70915    1.218020    1.106040   4.0394   79.24 -0.2254  0.0325  0.2579  1132.7736  0.163114 -382.058930 -382.051553 -382.050609 -382.090905  29.313 -1858.100585 -1870.358345 -1881.027253 -1728.550097
35433    gdb_35434               N#CC1CN2CC(C2)N1       3.32280    1.398080    1.327200   3.0484   75.08 -0.2268  0.0247  0.2515  1016.4429  0.151531 -398.093302 -398.086055 -398.085111 -398.125001  28.817 -1731.065153 -1742.515309 -1752.591221 -1607.718846
35434    gdb_35435               N#CC1CN2CC(C2)O1       3.41167    1.409220    1.334690   3.6533   71.64 -0.2327  0.0135  0.2462   997.7092  0.138505 -417.970629 -417.963487 -417.962542 -418.002326  27.995 -1666.357680 -1676.985172 -1686.467461 -1549.747682
35435    gdb_35436               N#CC1OC2CC(C2)O1       3.41902    1.455680    1.413070   4.1624   67.71 -0.2772  0.0163  0.2935   959.1338  0.125891 -437.863642 -437.856654 -437.855710 -437.895014  27.496 -1611.493313 -1621.328889 -1630.218809 -1501.416939
35436    gdb_35437                C#CC12CC1CC2C#N       2.43675    1.422690    1.102320   4.1000   81.03 -0.2519  0.0121  0.2641  1123.3083  0.123894 -363.567185 -363.559056 -363.558112 -363.599947  30.939 -1698.815583 -1707.936426 -1716.826346 -1590.123494
35437    gdb_35438                C#CC12CC1NC2C#N       2.43601    1.444960    1.097800   4.7217   77.56 -0.2374  0.0051  0.2425  1105.6004  0.112170 -379.596538 -379.588501 -379.587557 -379.629223  30.455 -1568.630683 -1576.920077 -1585.217001 -1466.267650
35438    gdb_35439                C#CC12CC1OC2C#N       2.56632    1.419660    1.107730   4.0874   73.61 -0.2572 -0.0116  0.2456  1085.1994  0.099379 -399.475206 -399.467316 -399.466372 -399.507783  29.524 -1504.764699 -1512.257784 -1519.961712 -1409.071460
35439    gdb_35440                C#CC12CN1CC2C#N       2.50124    1.428510    1.102040   2.3943   77.34 -0.2578 -0.0056  0.2522  1102.7742  0.112205 -379.600485 -379.592515 -379.591571 -379.633151  29.968 -1571.107461 -1579.438898 -1587.735822 -1468.732505
35440    gdb_35441                C#CC12NC1CC2C#N       2.45143    1.451770    1.100880   5.3691   78.03 -0.2449  0.0064  0.2513  1104.0370  0.112381 -379.603806 -379.595821 -379.594877 -379.636463  30.148 -1573.191418 -1581.513443 -1589.810367 -1470.810815
35441    gdb_35442                C#CC12OC1CC2C#N       2.45099    1.485660    1.109280   5.0714   73.95 -0.2670 -0.0037  0.2633  1082.5091  0.099426 -399.484386 -399.476493 -399.475548 -399.517039  29.403 -1510.525232 -1518.016435 -1525.719735 -1414.879683
35442    gdb_35443                C#CC1CC2CC12C#C       2.42103    1.414050    1.095520   0.9184   86.58 -0.2369  0.0286  0.2655  1150.8866  0.134074 -347.459640 -347.451133 -347.450189 -347.492569  33.114 -1779.934299 -1789.707124 -1799.190040 -1664.969630
35443    gdb_35444                C#CC1CC2CC12C#N       2.44768    1.412450    1.100310   4.2037   80.52 -0.2728  0.0086  0.2814  1124.9863  0.124070 -363.566415 -363.558319 -363.557374 -363.599157  30.790 -1698.332401 -1707.473952 -1716.363244 -1589.627762
35444    gdb_35445                C#CC1CC2NC12C#C       2.42715    1.444240    1.091990   1.8642   83.55 -0.2289  0.0220  0.2509  1132.6977  0.122549 -363.496252 -363.487879 -363.486934 -363.529101  32.334 -1654.304487 -1663.272218 -1672.161510 -1545.666991
35445    gdb_35446                C#CC1CC2NC12C#N       2.46012    1.438710    1.095880   3.4461   77.70 -0.2576  0.0006  0.2581  1107.9189  0.112372 -379.600698 -379.592713 -379.591769 -379.633371  30.108 -1571.241120 -1579.563145 -1587.860069 -1468.870557
35446    gdb_35447                C#CC1CC2OC12C#C       2.42602    1.479010    1.101940   1.9988   79.36 -0.2476  0.0124  0.2601  1109.8941  0.109627 -383.377818 -383.369542 -383.368598 -383.410653  31.575 -1592.257024 -1600.397071 -1608.693995 -1490.348308
35447    gdb_35448                C#CC1CC2OC12C#N       2.45632    1.473710    1.104620   4.1520   73.62 -0.2734 -0.0106  0.2627  1086.0706  0.099375 -399.480495 -399.472587 -399.471643 -399.513158  29.433 -1508.083595 -1515.565384 -1523.269312 -1412.444320
35448    gdb_35449                C#CC1CN2CC12C#C       2.48802    1.419100    1.095050   1.1429   82.68 -0.2396  0.0108  0.2504  1130.4875  0.122430 -363.494111 -363.485764 -363.484820 -363.526952  32.116 -1652.960990 -1661.945036 -1670.834956 -1544.318474
35449    gdb_35450                C#CC1CN2CC12C#N       2.51651    1.416310    1.099660   4.3384   76.66 -0.2652 -0.0109  0.2543  1105.4367  0.112251 -379.598256 -379.590292 -379.589348 -379.630916  29.923 -1569.708743 -1578.043945 -1586.340869 -1467.330023
35450    gdb_35451                C#CC1NC2CC12C#N       2.44360    1.436220    1.095710   3.3172   77.27 -0.2446  0.0044  0.2490  1107.0260  0.112414 -379.596819 -379.588825 -379.587881 -379.629504  30.230 -1568.807013 -1577.123390 -1585.420314 -1466.443980
35451    gdb_35452                C#CC1OC2CC12C#C       2.54480    1.412700    1.099750   1.1935   79.12 -0.2380  0.0100  0.2480  1112.5477  0.109736 -383.371248 -383.363003 -383.362059 -383.404001  31.578 -1588.134290 -1596.293790 -1604.590714 -1486.174118
35452    gdb_35453                C#CC1OC2CC12C#N       2.57524    1.409980    1.103930   2.8874   73.40 -0.2669 -0.0072  0.2598  1087.1330  0.099615 -399.476480 -399.468628 -399.467684 -399.509059  29.317 -1505.564146 -1513.081076 -1520.785004 -1409.872161
35453    gdb_35454                N#CC1CC2CC12C#N       2.47343    1.416190    1.106830   4.8845   75.06 -0.2943 -0.0086  0.2856  1098.1473  0.113792 -379.671883 -379.664146 -379.663201 -379.704445  28.716 -1615.910349 -1624.387995 -1632.684292 -1513.470132
35454    gdb_35455                N#CC1CC2NC12C#N       2.49547    1.440250    1.103810   5.3415   72.26 -0.2759 -0.0159  0.2600  1080.3884  0.102092 -395.706073 -395.698455 -395.697511 -395.738548  28.031 -1488.760710 -1496.423850 -1504.127778 -1392.643274
35455    gdb_35456                N#CC1CC2OC12C#N       2.49330    1.473800    1.111430   5.5720   68.26 -0.3032 -0.0278  0.2754  1059.6482  0.089088 -415.584687 -415.577146 -415.576202 -415.617152  27.359 -1424.860841 -1431.683746 -1438.794678 -1335.474694
35456    gdb_35457                N#CC1CN2CC12C#N       2.54088    1.420850    1.106560   3.4855   71.38 -0.2878 -0.0282  0.2597  1078.3545  0.101910 -395.702438 -395.694826 -395.693882 -395.734924  27.884 -1486.479715 -1494.146620 -1501.850548 -1390.369181
35457    gdb_35458                N#CC1NC2CC12C#N       2.47551    1.436430    1.101200   4.7703   71.80 -0.2643 -0.0135  0.2508  1081.1724  0.102011 -395.700766 -395.693112 -395.692168 -395.733271  28.254 -1485.430520 -1493.071069 -1500.774997 -1389.331909
35458    gdb_35459                N#CC1OC2CC12C#N       2.60817    1.411940    1.111260   3.4688   67.97 -0.2910 -0.0297  0.2613  1060.7186  0.089159 -415.578120 -415.570601 -415.569657 -415.610526  27.364 -1420.739989 -1427.576700 -1434.687632 -1331.316819
35459    gdb_35460                C#CC1CC2CC1C=C2       3.20649    1.447180    1.358970   0.7487   84.45 -0.2346  0.0187  0.2533  1028.7579  0.161588 -348.730900 -348.723607 -348.722663 -348.762338  30.343 -1949.809770 -1962.121497 -1972.790405 -1820.538523
35460    gdb_35461                C#CC1CC2OC1C=C2       3.31144    1.476780    1.374120   1.1399   76.69 -0.2461  0.0074  0.2536   985.1253  0.137414 -384.652064 -384.644974 -384.644030 -384.683423  28.933 -1764.006238 -1774.667616 -1784.150532 -1647.800356
35461    gdb_35462                C#CC1OC2CC1C=C2       3.31074    1.516740    1.420710   1.7167   77.28 -0.2444  0.0049  0.2493   970.7372  0.137139 -384.647088 -384.640022 -384.639078 -384.678365  28.958 -1760.883753 -1771.560191 -1781.043107 -1644.626415
35462    gdb_35463                C#CC1OC2OC1C=C2       3.44013    1.542260    1.435290   1.6661   69.42 -0.2490 -0.0061  0.2429   928.5737  0.112977 -420.570992 -420.564148 -420.563204 -420.602156  27.502 -1576.799595 -1585.837607 -1594.134531 -1473.586287
35463    gdb_35464                N#CC1CC2CC1C=C2       3.20418    1.466580    1.375770   4.1678   79.14 -0.2527  0.0039  0.2566   998.4812  0.151496 -364.840460 -364.833558 -364.832614 -364.871704  28.141 -1869.955485 -1881.623387 -1891.699299 -1746.939875
35464    gdb_35465                N#CC1CC2OC1C=C2       3.30650    1.497510    1.391810   2.8999   71.59 -0.2656 -0.0081  0.2576   954.9971  0.127214 -400.760630 -400.753912 -400.752967 -400.791810  26.796 -1683.528208 -1693.533839 -1702.423132 -1573.587377
35465    gdb_35466                N#CC1NC2CC1C=C2       3.26391    1.503130    1.402790   4.8864   75.49 -0.2454 -0.0008  0.2446   969.5941  0.139636 -380.872917 -380.866082 -380.865138 -380.904103  27.741 -1741.718373 -1752.539138 -1762.022054 -1625.043742
35466    gdb_35467                N#CC1OC2CC1C=C2       3.30923    1.539440    1.439500   4.5558   72.05 -0.2650 -0.0119  0.2531   940.8449  0.126856 -400.754443 -400.747735 -400.746790 -400.785547  26.885 -1679.645810 -1689.657716 -1698.547009 -1569.657288
35467    gdb_35468                N#CC1OC2OC1C=C2       3.43732    1.565850    1.454380   3.0325   64.42 -0.2707 -0.0237  0.2470   898.9763  0.102595 -436.676934 -436.670433 -436.669489 -436.707937  25.479 -1494.674982 -1503.039050 -1510.742978 -1397.738019
35468    gdb_35469                C#CC1CC2CC2C=C1       3.89679    1.141590    0.963670   0.8956   87.01 -0.2351  0.0139  0.2491  1239.4435  0.160321 -348.719338 -348.711329 -348.710385 -348.751783  31.971 -1942.554511 -1954.416941 -1965.085849 -1813.915166
35469    gdb_35470                C#CC1CC2NC2C=C1       3.93275    1.151710    0.969450   1.9186   83.34 -0.2405  0.0060  0.2466  1213.9266  0.148932 -364.759157 -364.751290 -364.750346 -364.791530  31.137 -1818.937120 -1829.999477 -1840.075389 -1696.629969
35470    gdb_35471                C#CC1CC2OC2C=C1       3.91496    1.163080    0.978550   1.7918   78.99 -0.2483 -0.0069  0.2413  1188.4269  0.136138 -384.642086 -384.634300 -384.633355 -384.674492  30.385 -1757.744953 -1767.969584 -1777.451873 -1642.196073
35471    gdb_35472                C#CC1OC2CC2C=C1       3.93127    1.227420    1.027080   1.5222   80.29 -0.2397  0.0033  0.2430  1157.8335  0.135606 -384.632024 -384.624244 -384.623300 -384.664320  30.601 -1751.430957 -1761.659354 -1771.142270 -1635.813052
35472    gdb_35473                N#CC1CC2CC2C=C1       3.90082    1.147040    0.966400   4.4092   81.51 -0.2529 -0.0034  0.2496  1209.8368  0.150130 -364.828080 -364.820439 -364.819495 -364.860358  29.849 -1862.186923 -1873.391096 -1883.467008 -1739.820158
35473    gdb_35474                N#CC1CC2CN2C=N1       4.38625    1.174970    0.998950   5.5873   74.52 -0.2609 -0.0147  0.2462  1142.3021  0.126881 -396.922383 -396.915117 -396.914173 -396.954255  27.817 -1624.154562 -1633.815690 -1642.705610 -1514.287776
35474    gdb_35475                N#CC1CC2NC2C=C1       3.93591    1.157540    0.972280   5.1452   77.86 -0.2564 -0.0111  0.2453  1184.4086  0.138735 -380.867484 -380.859988 -380.859044 -380.899686  29.015 -1738.309117 -1748.715098 -1758.198014 -1622.272035
35475    gdb_35476                N#CC1CC2OC2C=C1       3.91870    1.168930    0.981350   3.9302   73.62 -0.2686 -0.0245  0.2441  1159.2968  0.125917 -400.749521 -400.742100 -400.741156 -400.781753  28.283 -1676.557211 -1686.121703 -1695.011623 -1567.276519
35476    gdb_35477                N#CC1CN2CC2C=C1       3.98346    1.181820    0.988980   3.8856   78.38 -0.2375 -0.0118  0.2257  1168.9410  0.138208 -380.860357 -380.852865 -380.851921 -380.892504  28.920 -1733.836860 -1744.245352 -1753.728268 -1617.765265
35477    gdb_35478                N#CC1NC2CC2C=C1       2.73449    1.527050    1.369550   4.6878   76.75 -0.2294 -0.0073  0.2222  1003.3467  0.138860 -380.862735 -380.855345 -380.854401 -380.894497  29.226 -1735.329076 -1745.801574 -1755.284490 -1619.015891
35478    gdb_35479                N#CC1OC2CC2C=C1       2.81744    1.536220    1.365930   3.9092   73.34 -0.2499 -0.0154  0.2345   986.7317  0.125709 -400.739462 -400.732119 -400.731175 -400.771332  28.472 -1670.245098 -1679.858536 -1688.748456 -1560.737247
35479    gdb_35480               C#CC1CC2CC3C2C13       3.10095    1.487380    1.418710   0.9409   83.06 -0.2466  0.0582  0.3048  1009.7512  0.161159 -348.701219 -348.693933 -348.692989 -348.732719  30.108 -1931.184675 -1943.500795 -1954.169703 -1801.952334
35480    gdb_35481               C#CC1CC2CC3C2N13       3.14415    1.555700    1.476820   1.6452   79.67 -0.2387  0.0467  0.2854   968.4128  0.149204 -364.738734 -364.731603 -364.730659 -364.770067  29.225 -1806.121504 -1817.645707 -1827.721619 -1683.161743
35481    gdb_35482               C#CC1CC2OC3C2C13       3.28257    1.504680    1.439710   2.0951   75.87 -0.2267  0.0577  0.2844   967.6518  0.136730 -384.616835 -384.609756 -384.608812 -384.648294  28.697 -1741.899723 -1752.568004 -1762.050920 -1625.756592
35482    gdb_35483               C#CC1OC2CC3C2C13       3.25643    1.524860    1.465690   1.8061   76.03 -0.2466  0.0389  0.2856   959.9872  0.136880 -384.620365 -384.613341 -384.612397 -384.651680  28.610 -1744.114830 -1754.817623 -1764.300539 -1627.881338
35483    gdb_35484               C#CC1OC2CN3C2C13       3.34449    1.553140    1.475560   0.6984   72.30 -0.2395  0.0303  0.2698   934.2222  0.125148 -400.653813 -400.646922 -400.645978 -400.685012  27.732 -1616.499580 -1626.396651 -1635.286571 -1506.570670
35484    gdb_35485               N#CC1CC2CC3C1N23       3.16693    1.523610    1.455120   2.5449   73.95 -0.2511  0.0290  0.2802   955.5414  0.139409 -380.854821 -380.847997 -380.847053 -380.886138  27.083 -1730.362970 -1741.190638 -1750.673554 -1613.770543
35485    gdb_35486               N#CC1CC2CC3C2C13       3.10760    1.506390    1.436220   4.3002   77.78 -0.2709  0.0396  0.3106   980.2409  0.151012 -364.810892 -364.803988 -364.803043 -364.842219  27.937 -1851.401299 -1863.067946 -1873.143230 -1728.437772
35486    gdb_35487               N#CC1CC2CC3C2N13       3.14741    1.579160    1.498480   4.3515   74.40 -0.2588  0.0271  0.2859   938.6695  0.138967 -380.846554 -380.839788 -380.838844 -380.877717  27.121 -1725.175353 -1736.039417 -1745.522333 -1608.486290
35487    gdb_35488               N#CC1CC2CN3C2C13       3.19984    1.530430    1.444300   4.7087   74.11 -0.2439  0.0316  0.2755   955.3070  0.139282 -380.844943 -380.838163 -380.837218 -380.876159  27.084 -1724.164436 -1735.019714 -1744.502003 -1607.508631
35488    gdb_35489               N#CC1CC2OC3C2C13       3.28643    1.532410    1.463630   5.3153   70.64 -0.2448  0.0384  0.2832   935.6246  0.126562 -400.725944 -400.719252 -400.718308 -400.757193  26.533 -1661.762431 -1671.784377 -1680.674297 -1551.864898
35489    gdb_35490               N#CC1CN2CC3C1C23       3.23580    1.524770    1.463620   3.5640   74.58 -0.2388  0.0337  0.2725   949.6441  0.139339 -380.841864 -380.835141 -380.834196 -380.873007  27.008 -1722.232336 -1733.123382 -1742.605671 -1605.530722
35490    gdb_35491               N#CC1NC2CC3C2C13       3.18584    1.532610    1.457610   5.0451   74.27 -0.2486  0.0295  0.2781   953.7104  0.139483 -380.847062 -380.840288 -380.839343 -380.878260  27.396 -1725.494128 -1736.353171 -1745.835460 -1608.827027
35491    gdb_35492               N#CC1NC2CN3C2C13       3.28049    1.556020    1.464280   5.2516   70.56 -0.2474  0.0210  0.2684   929.5406  0.127702 -396.880146 -396.873496 -396.872552 -396.911229  26.554 -1597.650464 -1607.698138 -1616.588058 -1487.288574
35492    gdb_35493               N#CC1OC2CC3C2C13       3.25731    1.548850    1.488180   4.5222   70.77 -0.2704  0.0190  0.2894   929.6579  0.126615 -400.727578 -400.720911 -400.719967 -400.758728  26.532 -1662.787781 -1672.825415 -1681.715335 -1552.828124
35493    gdb_35494               N#CC1OC2CN3C2C13       3.35143    1.573080    1.495380   4.1636   67.12 -0.2572  0.0094  0.2666   905.5735  0.114790 -416.759403 -416.752856 -416.751911 -416.790445  25.713 -1534.154083 -1543.377838 -1551.674135 -1430.504029
35494    gdb_35495                C#CC1CC2CC=CC12       3.22131    1.348300    1.135930   0.8721   86.13 -0.2364  0.0211  0.2575  1125.1109  0.160345 -348.723907 -348.716109 -348.715165 -348.756242  31.137 -1945.421600 -1957.416434 -1968.085342 -1816.713229
35495    gdb_35496                C#CC1CC2OC=NC12       3.21919    1.455000    1.224460   1.7910   73.74 -0.2466  0.0123  0.2589  1023.7942  0.125184 -400.713415 -400.706019 -400.705075 -400.745796  28.413 -1653.900371 -1663.480551 -1672.370471 -1544.713177
35496    gdb_35497                C#CC1CN2CC=CC12       3.31780    1.379950    1.161050   0.8450   82.54 -0.2193  0.0143  0.2336  1089.9390  0.148708 -364.758924 -364.751282 -364.750338 -364.791152  30.127 -1818.790911 -1829.994457 -1840.070369 -1696.392770
35497    gdb_35498                C#CC1OC2CC=CC12       3.05900    1.477190    1.241690   1.7089   78.74 -0.2449  0.0117  0.2566  1042.1441  0.136339 -384.645334 -384.637803 -384.636859 -384.677496  29.438 -1759.783102 -1770.167748 -1779.650665 -1644.081110
35498    gdb_35499                N#CC1CC2CC=CC12       3.21392    1.366460    1.148810   4.2976   80.69 -0.2529  0.0067  0.2596  1093.3964  0.150222 -364.832946 -364.825521 -364.824577 -364.865139  28.963 -1865.240382 -1876.580097 -1886.656009 -1742.820279
35499    gdb_35500                N#CC1CC2CN=CN12       3.29073    1.460380    1.196450   4.3338   73.26 -0.2433 -0.0085  0.2347  1025.1509  0.127149 -396.926584 -396.919374 -396.918430 -396.958729  27.102 -1626.790727 -1636.486996 -1645.376916 -1517.095251
35500    gdb_35501                N#CC1CC2OC=NC12       3.20158    1.484130    1.246450   4.8730   68.49 -0.2654 -0.0029  0.2625   990.2092  0.115032 -416.820879 -416.813870 -416.812926 -416.853052  26.249 -1572.730827 -1581.664672 -1589.961596 -1469.790485
35501    gdb_35502                N#CC1CN2CC=CC12       3.31034    1.398840    1.174320   3.1680   77.23 -0.2357 -0.0006  0.2351  1058.5611  0.138547 -380.866929 -380.859659 -380.858715 -380.899006  27.976 -1737.960849 -1748.508648 -1757.991564 -1621.845329
35502    gdb_35503                N#CC1NC2CC=CC12       3.21175    1.405200    1.180350   4.7240   77.35 -0.2455  0.0047  0.2503  1061.5587  0.138672 -380.870778 -380.863482 -380.862538 -380.902768  28.382 -1740.376131 -1750.907615 -1760.390531 -1624.206018
35503    gdb_35504                N#CC1OC2CC=CC12       3.04032    1.506950    1.262100   4.3746   73.41 -0.2623 -0.0056  0.2567  1009.4776  0.126049 -400.751303 -400.744125 -400.743181 -400.783298  27.391 -1677.675432 -1687.392409 -1696.282329 -1568.246020
35504    gdb_35505                 C#CC1CC2CC1CO2       3.15145    1.406470    1.323340   1.6262   79.86 -0.2403  0.0493  0.2896  1043.7941  0.161434 -385.869036 -385.861614 -385.860670 -385.900744  30.259 -1899.815500 -1912.045651 -1922.714559 -1770.457658
35505    gdb_35506                 C#CC1CC2CCC1C2       2.98961    1.394990    1.304820   0.7886   86.71 -0.2531  0.0539  0.3070  1088.8513  0.185595 -349.949144 -349.941449 -349.940505 -349.981140  31.744 -2086.417224 -2100.253798 -2112.108698 -1944.125166
35506    gdb_35507                 C#CC1CC2CCC1O2       3.09921    1.414250    1.311120   1.0102   79.17 -0.2486  0.0496  0.2982  1048.3789  0.161703 -385.874837 -385.867357 -385.866413 -385.906771  30.255 -1903.455680 -1915.649435 -1926.318343 -1774.239654
35507    gdb_35508                 C#CC1CC2COC1C2       3.11549    1.446690    1.345980   2.0408   79.88 -0.2381  0.0531  0.2912  1034.5214  0.161425 -385.868079 -385.860631 -385.859687 -385.899868  30.221 -1899.214974 -1911.428810 -1922.097718 -1769.907960
35508    gdb_35509                 C#CC1CC2COC1O2       3.22432    1.475020    1.360270   1.7183   72.12 -0.2505  0.0499  0.3005   991.3918  0.137617 -421.797380 -421.790174 -421.789229 -421.829079  28.598 -1718.517483 -1729.105442 -1738.587731 -1602.268930
35509    gdb_35510                 C#CC1CC2OCC1O2       3.26488    1.434030    1.337000   1.2667   72.15 -0.2555  0.0435  0.2990  1000.5331  0.137676 -421.798316 -421.791144 -421.790200 -421.829923  28.604 -1719.104831 -1729.714126 -1739.197042 -1602.798548
35510    gdb_35511                 C#CC1OC2CC1CO2       3.25774    1.475960    1.387580   2.4966   72.58 -0.2526  0.0309  0.2836   983.8883  0.137445 -421.793804 -421.786695 -421.785751 -421.825287  28.571 -1716.273511 -1726.922338 -1736.405254 -1599.889416
35511    gdb_35512                 C#CC1OC2CCC1C2       3.07774    1.463190    1.371090   1.7492   79.78 -0.2419  0.0374  0.2792  1027.0036  0.161195 -385.868585 -385.861141 -385.860196 -385.900333  30.342 -1899.532494 -1911.748839 -1922.417120 -1770.199751
35512    gdb_35513                 C#CC1OC2CCC1O2       3.20121    1.484290    1.379750   1.6706   72.10 -0.2514  0.0285  0.2799   986.1777  0.137414 -421.798186 -421.790991 -421.790047 -421.829822  28.705 -1719.023255 -1729.618117 -1739.101033 -1602.735170
35513    gdb_35514                 C#CC1OC2COC1C2       3.20511    1.520300    1.413980   1.5913   72.95 -0.2431  0.0353  0.2784   973.2717  0.136992 -421.785122 -421.777916 -421.776971 -421.816708  28.819 -1710.825477 -1721.413437 -1730.895725 -1594.506017
35514    gdb_35515                 N#CC1CC2CC1CO2       3.15315    1.421520    1.336660   4.3697   74.51 -0.2551  0.0301  0.2852  1014.5941  0.151214 -401.977425 -401.970362 -401.969418 -402.008985  28.140 -1819.226402 -1830.792648 -1840.868560 -1696.153062
35515    gdb_35516                 N#CC1CC2CCC1C2       2.98467    1.413880    1.320920   4.2044   81.27 -0.3011  0.0357  0.3367  1057.9672  0.175455 -366.058588 -366.051265 -366.050321 -366.090423  29.590 -2006.490148 -2019.670974 -2030.932879 -1870.474435
35516    gdb_35517                 N#CC1CC2CCC1O2       3.08956    1.434780    1.328170   2.9682   73.92 -0.2739  0.0304  0.3044  1017.4175  0.151460 -401.983243 -401.976119 -401.975174 -402.015024  28.157 -1822.877249 -1834.405217 -1844.480502 -1699.942589
35517    gdb_35518                 N#CC1CC2CCN1C2       3.08903    1.454870    1.365000   4.3706   77.80 -0.2461  0.0206  0.2667  1019.4872  0.163841 -382.086351 -382.079247 -382.078303 -382.117898  28.696 -1875.307509 -1887.736580 -1898.405488 -1745.488447
35518    gdb_35519                 N#CC1CC2COC1C2       3.12225    1.462900    1.361300   5.2892   74.58 -0.2587  0.0341  0.2928  1004.9493  0.151281 -401.976995 -401.969929 -401.968985 -402.008577  28.077 -1818.956573 -1830.520937 -1840.596849 -1695.897038
35519    gdb_35520                 N#CC1CC2COC1O2       3.23085    1.491340    1.375730   4.1688   67.04 -0.2745  0.0297  0.3043   962.2496  0.127352 -437.905234 -437.898389 -437.897445 -437.936747  26.522 -1637.592667 -1647.517977 -1656.407897 -1527.604772
35520    gdb_35521                 N#CC1CC2OCC1O2       3.26395    1.450450    1.351170   2.7443   67.01 -0.2715  0.0231  0.2945   971.4383  0.127350 -437.905474 -437.898644 -437.897699 -437.936945  26.543 -1637.743269 -1647.677992 -1656.567284 -1527.729019
35521    gdb_35522                 N#CC1CN2CCC1C2       3.09834    1.440870    1.348250   3.4755   78.00 -0.2409  0.0309  0.2719  1023.1196  0.164144 -382.089629 -382.082549 -382.081604 -382.121173  28.557 -1877.364483 -1889.808614 -1900.476895 -1747.543539
35522    gdb_35523                 N#CC1NC2CCC1C2       3.04744    1.444720    1.346730   4.8789   77.84 -0.2438  0.0303  0.2741  1028.5642  0.163870 -382.094353 -382.087156 -382.086212 -382.125989  29.106 -1880.328836 -1892.699548 -1903.368456 -1750.565622
35523    gdb_35524                 N#CC1NC2CNC1C2       3.12943    1.466300    1.362970   6.0564   74.66 -0.2338  0.0320  0.2658  1003.2553  0.152342 -398.129887 -398.122771 -398.121827 -398.161447  28.591 -1754.022569 -1765.554930 -1775.630842 -1630.589039
35524    gdb_35525                 N#CC1NC2COC1C2       3.17979    1.497680    1.388680   5.8938   71.11 -0.2544  0.0281  0.2825   975.6052  0.139524 -418.011316 -418.004334 -418.003390 -418.042811  27.669 -1691.889138 -1702.617032 -1712.099948 -1575.152384
35525    gdb_35526                 N#CC1OC2CC1CO2       3.25360    1.498480    1.405950   4.8729   67.29 -0.2720  0.0103  0.2822   953.7444  0.127103 -437.899482 -437.892716 -437.891772 -437.930804  26.544 -1633.983235 -1643.958118 -1652.848038 -1523.875486
35526    gdb_35527                 N#CC1OC2CCC1C2       3.07175    1.486280    1.390130   4.6056   74.38 -0.2667  0.0173  0.2840   996.1725  0.150930 -401.975610 -401.968523 -401.967579 -402.007175  28.278 -1818.087473 -1829.638659 -1839.714571 -1695.017271
35527    gdb_35528                 N#CC1OC2CCC1O2       3.19364    1.508350    1.399020   3.1501   66.92 -0.2792  0.0075  0.2867   955.5462  0.127055 -437.903818 -437.896969 -437.896024 -437.935284  26.688 -1636.704114 -1646.626914 -1655.516207 -1526.686726
35528    gdb_35529                 N#CC1OC2CNC1C2       3.15969    1.507020    1.405270   5.7588   71.19 -0.2427  0.0207  0.2634   971.5808  0.139403 -418.010630 -418.003624 -418.002680 -418.042123  27.758 -1691.458667 -1702.171501 -1711.654417 -1574.720658
35529    gdb_35530                 N#CC1OC2COC1C2       3.21504    1.538550    1.430880   5.1311   67.71 -0.2665  0.0145  0.2810   944.4861  0.126672 -437.891391 -437.884539 -437.883595 -437.922788  26.788 -1628.906060 -1638.826977 -1647.716897 -1518.845374
35530    gdb_35531                C#CC1CC2CCC2=C1       4.33643    1.047000    0.951780   1.1432   89.14 -0.2303  0.0139  0.2442  1277.1102  0.159742 -348.704723 -348.696724 -348.695779 -348.737217  31.784 -1933.383467 -1945.252172 -1955.920453 -1804.774870
35531    gdb_35532                C#CC1CC2CNC2=N1       4.62774    1.092150    0.982570   2.9665   80.67 -0.2328  0.0154  0.2481  1202.8657  0.137303 -380.811116 -380.803489 -380.802545 -380.843202  30.003 -1702.937689 -1713.261467 -1722.744383 -1586.827816
35532    gdb_35533                C#CC1CC2COC2=N1       4.72809    1.095970    0.984310   3.8578   76.25 -0.2533  0.0055  0.2588  1182.3238  0.124716 -400.684768 -400.677282 -400.676338 -400.716794  29.044 -1635.924121 -1645.447825 -1654.337745 -1526.514161
35533    gdb_35534                C#CC1CC2OCC2=C1       4.57365    1.056200    0.962620   1.2207   81.35 -0.2457 -0.0050  0.2407  1224.4432  0.135857 -384.616718 -384.608981 -384.608036 -384.649023  30.118 -1741.826305 -1752.081684 -1761.563973 -1626.214046
35534    gdb_35535                C#CC1OC2CCC2=C1       3.93814    1.156050    1.088780   1.7276   81.56 -0.2372 -0.0014  0.2358  1157.5437  0.135466 -384.619716 -384.611948 -384.611004 -384.652215  30.242 -1743.707576 -1753.943503 -1763.426419 -1628.217055
35535    gdb_35536                N#CC1CC2CCC2=C1       4.33971    1.052670    0.955540   4.5949   83.47 -0.2485 -0.0031  0.2454  1245.9973  0.149599 -364.813796 -364.806178 -364.805234 -364.846108  29.628 -1853.223585 -1864.442191 -1874.518103 -1730.878155
35536    gdb_35537                N#CC1CC2CNC2=N1       4.61746    1.099790    0.988440   5.7800   75.08 -0.2505 -0.0023  0.2482  1171.3533  0.127103 -396.919037 -396.911780 -396.910835 -396.950948  27.883 -1622.054917 -1631.721693 -1640.610985 -1512.212604
35537    gdb_35538                N#CC1CC2COC2=N1       4.72388    1.102780    0.989260   6.2253   70.68 -0.2752 -0.0137  0.2615  1151.6850  0.114483 -416.791406 -416.784290 -416.783346 -416.823251  26.936 -1554.236254 -1563.102956 -1571.399880 -1451.090090
35538    gdb_35539                N#CC1CC2OCC2=C1       4.58861    1.060920    0.965060   3.7692   75.77 -0.2634 -0.0229  0.2406  1194.5269  0.125664 -400.724352 -400.716992 -400.716048 -400.756466  27.989 -1660.763437 -1670.366207 -1679.256127 -1551.408698
35539    gdb_35540                N#CC1CN2CCC2=N1       4.67025    1.107580    0.996310   5.7276   75.28 -0.2456 -0.0018  0.2438  1172.2058  0.126810 -396.924495 -396.917144 -396.916200 -396.956617  27.645 -1625.479861 -1635.087651 -1643.977571 -1515.769952
35540    gdb_35541                N#CC1NC2CCC2=C1       4.13668    1.107970    1.024320   4.8057   80.07 -0.2339 -0.0091  0.2248  1184.3870  0.137943 -380.849980 -380.842450 -380.841506 -380.882239  29.157 -1727.325199 -1737.709845 -1747.192761 -1611.323885
35541    gdb_35542                N#CC1OC2CCC2=C1       3.90543    1.169500    1.103720   4.6642   76.00 -0.2563 -0.0204  0.2359  1123.8241  0.125209 -400.726169 -400.718769 -400.717825 -400.758466  28.170 -1661.903621 -1671.481291 -1680.371211 -1552.663716
35542    gdb_35543                 C#CC1CC2CCC2C1       2.39318    1.551110    1.396860   0.7251   85.98 -0.2544  0.0480  0.3024  1071.2132  0.184256 -349.927522 -349.919387 -349.918443 -349.960017  32.685 -2072.849225 -2086.409694 -2098.264594 -1930.870293
35543    gdb_35544                 C#CC1CC2CCC2O1       2.51645    1.565440    1.421650   1.5188   78.99 -0.2484  0.0375  0.2859  1028.0581  0.160018 -385.849674 -385.841731 -385.840787 -385.882262  31.215 -1887.665671 -1899.568889 -1910.237797 -1758.860036
35544    gdb_35545                 C#CC1CC2COC2C1       2.49959    1.586670    1.432290   2.0667   79.23 -0.2397  0.0493  0.2889  1020.1345  0.160411 -385.851791 -385.843941 -385.842997 -385.884054  30.931 -1888.994108 -1900.955684 -1911.624592 -1759.984532
35545    gdb_35546                 C#CC1CC2OCC2O1       2.62415    1.601700    1.457290   1.0278   72.31 -0.2512  0.0342  0.2854   977.6570  0.136285 -421.772007 -421.764416 -421.763472 -421.804160  29.399 -1702.595697 -1712.942065 -1722.424981 -1586.632034
35546    gdb_35547                 C#CC1OC2CCC2O1       2.63163    1.607000    1.461790   1.3907   71.88 -0.2578  0.0316  0.2895   978.5537  0.135840 -421.773782 -421.766093 -421.765149 -421.806229  29.664 -1703.709525 -1713.994398 -1723.477314 -1587.930350
35547    gdb_35548                 N#CC1CC2CCC2C1       2.40572    1.572470    1.420270   3.9982   80.78 -0.2929  0.0306  0.3235  1040.9193  0.174045 -366.037249 -366.029474 -366.028529 -366.069621  30.545 -1993.099733 -2005.996926 -2017.258202 -1857.420992
35548    gdb_35549                 N#CC1CC2CCC2N1       2.46838    1.592010    1.434360   3.1650   77.59 -0.2366  0.0307  0.2672  1015.1632  0.162481 -382.078241 -382.070506 -382.069562 -382.110654  30.129 -1870.218411 -1882.251524 -1892.920432 -1740.942772
35549    gdb_35550                 N#CC1CC2CCC2O1       2.52473    1.589670    1.444650   3.9501   73.89 -0.2710  0.0186  0.2897   998.1464  0.149710 -401.957141 -401.949541 -401.948597 -401.989572  29.176 -1806.498010 -1817.727283 -1827.803195 -1683.971230
35550    gdb_35551                 N#CC1CC2CCN2C1       2.52746    1.556760    1.422630   3.0823   77.92 -0.2222  0.0277  0.2499  1019.8935  0.162302 -382.073563 -382.065857 -382.064913 -382.106134  29.694 -1867.282924 -1879.334234 -1890.003142 -1738.106431
35551    gdb_35552                 N#CC1CC2COC2C1       2.51725    1.610210    1.458330   5.0816   74.12 -0.2557  0.0316  0.2874   989.4888  0.150200 -401.960865 -401.953376 -401.952432 -401.992988  28.804 -1808.834853 -1820.133780 -1830.209692 -1686.114800
35552    gdb_35553                 N#CC1CC2OCC2N1       2.57832    1.634910    1.475710   4.0939   70.97 -0.2480  0.0278  0.2758   963.0007  0.138699 -418.000925 -417.993523 -417.992578 -418.032968  28.336 -1685.368692 -1695.833032 -1705.315321 -1568.975813
35553    gdb_35554                 N#CC1CC2OCC2O1       2.63740    1.628380    1.483110   4.4301   67.31 -0.2683  0.0149  0.2831   947.4217  0.125875 -437.878569 -437.871292 -437.870348 -437.910631  27.408 -1620.860140 -1630.514366 -1639.404286 -1511.216747
35554    gdb_35555                 N#CC1OC2CCC2O1       2.62884    1.642420    1.488890   3.6794   66.86 -0.2849  0.0130  0.2979   947.3689  0.125460 -437.879243 -437.871890 -437.870945 -437.911489  27.705 -1621.283081 -1630.889616 -1639.778908 -1511.755150
35555    gdb_35556                C#CC1CC2CCC=C12       3.51349    1.193870    0.991340   0.7154   88.61 -0.2281  0.0162  0.2443  1228.8408  0.159863 -348.705963 -348.697949 -348.697005 -348.738509  31.677 -1934.161578 -1946.020871 -1956.689779 -1805.585611
35556    gdb_35557                C#CC1CC2OCC=C12       3.76238    1.213880    1.016540   0.9101   81.30 -0.2334  0.0000  0.2334  1165.7143  0.135711 -384.621693 -384.613911 -384.612967 -384.654083  30.120 -1744.948162 -1755.175303 -1764.658219 -1629.389242
35557    gdb_35558                C#CC1OC2CCC=C12       3.45662    1.271590    1.069030   1.7205   80.64 -0.2432 -0.0010  0.2422  1145.2576  0.135790 -384.617734 -384.609980 -384.609036 -384.650105  30.085 -1742.463854 -1752.708566 -1762.191482 -1626.893011
35558    gdb_35559                N#CC1CC2CCC=C12       3.50946    1.205020    0.999650   4.1188   83.13 -0.2447 -0.0015  0.2433  1196.4584  0.149708 -364.814004 -364.806374 -364.805430 -364.846355  29.521 -1853.354107 -1864.565182 -1874.641094 -1731.033150
35559    gdb_35560                N#CC1CC2OCC=C12       3.75870    1.226040    1.025100   2.9088   75.96 -0.2489 -0.0182  0.2307  1133.5532  0.125528 -400.728713 -400.721313 -400.720369 -400.760910  27.974 -1663.500004 -1673.077673 -1681.967593 -1554.197348
35560    gdb_35561                N#CC1CN2CCN=C12       3.68627    1.256230    1.046070   4.9028   75.00 -0.2427 -0.0044  0.2383  1127.7860  0.127047 -396.922125 -396.914787 -396.913842 -396.954247  27.494 -1623.992664 -1633.608612 -1642.497905 -1514.282756
35561    gdb_35562                N#CC1NC2CCC=C12       3.51564    1.239260    1.031790   4.5480   79.52 -0.2439 -0.0107  0.2331  1157.9916  0.138145 -380.846579 -380.839086 -380.838141 -380.878797  28.868 -1725.191041 -1735.598905 -1745.081194 -1609.163999
35562    gdb_35563                N#CC1OC2CCC=C12       3.44092    1.289740    1.082030   4.3520   75.24 -0.2611 -0.0202  0.2408  1112.0373  0.125478 -400.722730 -400.715335 -400.714390 -400.754922  28.036 -1659.745617 -1669.326425 -1678.215717 -1550.439825
35563    gdb_35564                 C#CC1CC2CCCC12       2.71608    1.443220    1.213390   0.7425   86.96 -0.2530  0.0510  0.3040  1123.0551  0.184299 -349.931689 -349.923578 -349.922634 -349.964370  32.650 -2075.464055 -2089.039584 -2100.894484 -1933.601840
35564    gdb_35565                 C#CC1CC2CCOC12       2.79115    1.503160    1.253470   1.8106   80.10 -0.2383  0.0495  0.2878  1067.3628  0.160355 -385.852654 -385.844745 -385.843800 -385.885266  31.067 -1889.535648 -1901.460202 -1912.128482 -1760.745073
35565    gdb_35566                 C#CC1CC2COCC12       3.20636    1.276720    1.065930   1.4980   80.41 -0.2454  0.0434  0.2887  1160.4849  0.160503 -385.846109 -385.838131 -385.837187 -385.878923  30.996 -1885.428602 -1897.309857 -1907.978765 -1756.764784
35566    gdb_35567                 C#CC1CC2OCCC12       2.82811    1.459190    1.233900   1.0753   79.66 -0.2449  0.0457  0.2906  1073.1939  0.160370 -385.853452 -385.845574 -385.844630 -385.886063  31.082 -1890.036400 -1901.980407 -1912.649315 -1761.245198
35567    gdb_35568                 C#CC1CC2OCOC12       2.91068    1.522930    1.278490   1.2113   72.74 -0.2490  0.0432  0.2922  1017.1640  0.136347 -421.776785 -421.769122 -421.768177 -421.809268  29.476 -1705.593935 -1715.895123 -1725.377411 -1589.837350
35568    gdb_35569                 C#CC1OC2CCCC12       2.77218    1.507660    1.277560   1.7673   80.00 -0.2494  0.0226  0.2720  1060.9278  0.160345 -385.856023 -385.848192 -385.847248 -385.888362  30.966 -1891.649726 -1903.623225 -1914.292133 -1762.687841
35569    gdb_35570                 C#CC1OC2CCOC12       2.84868    1.563040    1.315150   1.0178   73.21 -0.2464  0.0191  0.2655  1008.6379  0.136381 -421.775447 -421.767835 -421.766890 -421.807694  29.392 -1704.754328 -1715.087519 -1724.569807 -1588.849650
35570    gdb_35571                 C#CC1OC2COCC12       3.12691    1.365070    1.147480   1.5221   73.33 -0.2535  0.0137  0.2672  1084.1159  0.136414 -421.766741 -421.759002 -421.758057 -421.799556  29.331 -1699.291234 -1709.544732 -1719.027020 -1583.742982
35571    gdb_35572                 N#CC1CC2CCCC12       2.71744    1.464860    1.228800   4.0987   81.52 -0.2979  0.0313  0.3291  1091.8921  0.174159 -366.040776 -366.033032 -366.032088 -366.073346  30.487 -1995.312958 -2008.229603 -2019.491507 -1859.758463
35572    gdb_35573                 N#CC1CC2CCCN12       2.63780    1.596350    1.309840   3.3542   78.24 -0.2297  0.0127  0.2424  1035.8357  0.162458 -382.073550 -382.065933 -382.064989 -382.105869  29.680 -1867.274766 -1879.381925 -1890.050833 -1737.940141
35573    gdb_35574                 N#CC1CC2CCOC12       2.79613    1.523720    1.269670   4.8650   74.77 -0.2618  0.0290  0.2908  1037.1579  0.150214 -401.961249 -401.953709 -401.952764 -401.993723  28.918 -1809.075817 -1820.342741 -1830.418025 -1686.576020
35574    gdb_35575                 N#CC1CC2COCC12       2.95488    1.434800    1.210740   4.9606   75.08 -0.2644  0.0261  0.2905  1062.2645  0.150319 -401.958732 -401.951224 -401.950280 -401.991272  28.751 -1807.496376 -1818.783381 -1828.859293 -1685.037995
35575    gdb_35576                 N#CC1CC2OCCC12       2.83341    1.480870    1.249290   3.2682   74.37 -0.2601  0.0261  0.2862  1042.3399  0.150222 -401.961815 -401.954310 -401.953365 -401.994259  28.929 -1809.430987 -1820.719874 -1830.795158 -1686.912364
35576    gdb_35577                 N#CC1CC2OCOC12       2.93239    1.536750    1.290350   3.9722   67.58 -0.2730  0.0225  0.2955   989.1637  0.126158 -437.884404 -437.877110 -437.876166 -437.916740  27.341 -1624.521655 -1634.165213 -1643.055133 -1515.050199
35577    gdb_35578                 N#CC1CN2CCCC12       2.89164    1.447790    1.220240   2.9038   78.25 -0.2303  0.0237  0.2541  1073.9530  0.162548 -382.075613 -382.067979 -382.067035 -382.108157  29.565 -1868.569317 -1880.665808 -1891.334716 -1739.375882
35578    gdb_35579                 N#CC1NC2CCCC12       3.21192    1.281390    1.072470   4.6447   79.11 -0.2478  0.0178  0.2657  1157.2345  0.162581 -382.076442 -382.068708 -382.067764 -382.109053  29.983 -1869.089522 -1881.123262 -1891.792170 -1739.938130
35579    gdb_35580                 N#CC1NC2CCNC12       2.93966    1.453750    1.231150   5.6457   75.30 -0.2338  0.0223  0.2561  1055.6109  0.151207 -398.119378 -398.111786 -398.110841 -398.151755  29.499 -1747.428077 -1758.661743 -1768.737028 -1624.507222
35580    gdb_35581                 N#CC1NC2CCOC12       2.96642    1.492220    1.258050   5.3075   71.77 -0.2539  0.0159  0.2699  1025.0892  0.138593 -418.000259 -417.992833 -417.991889 -418.032499  28.418 -1684.950771 -1695.400051 -1704.882967 -1568.681511
35581    gdb_35582                 N#CC1NC2COCC12       3.33232    1.298550    1.089390   4.6797   71.92 -0.2581  0.0093  0.2674  1104.0264  0.138766 -417.992329 -417.984836 -417.983892 -418.024785  28.277 -1679.974625 -1690.381862 -1699.864778 -1563.840907
35582    gdb_35583                 N#CC1OC2CCCC12       2.75633    1.540020    1.299480   4.2699   74.58 -0.2742  0.0011  0.2753  1028.4579  0.150075 -401.961923 -401.954443 -401.953499 -401.994097  28.923 -1809.498758 -1820.803332 -1830.879244 -1686.810708
35583    gdb_35584                 N#CC1OC2CCNC12       2.79031    1.566030    1.319280   5.2682   71.32 -0.2450  0.0043  0.2493  1002.7319  0.138697 -418.000457 -417.993038 -417.992094 -418.032634  28.431 -1685.075018 -1695.528690 -1705.011606 -1568.766225
35584    gdb_35585                 N#CC1OC2CCOC12       2.84166    1.590640    1.335500   4.3763   67.89 -0.2713 -0.0032  0.2681   978.2361  0.126020 -437.880684 -437.873402 -437.872457 -437.912804  27.397 -1622.187321 -1631.838410 -1640.727702 -1512.580324
35585    gdb_35586                 N#CC1OC2COCC12       3.11747    1.385160    1.161280   3.9500   67.99 -0.2699 -0.0087  0.2612  1052.8226  0.126107 -437.871383 -437.864012 -437.863067 -437.903941  27.309 -1616.350860 -1625.946100 -1634.835393 -1507.018712
35586    gdb_35587               C#CC1=CCC(C1)C#N       4.72300    0.897490    0.780790   3.7553   85.45 -0.2440 -0.0344  0.2096  1390.5098  0.124509 -363.615049 -363.606754 -363.605809 -363.648274  30.893 -1728.850673 -1737.867350 -1746.756643 -1620.449121
35587    gdb_35588               C#CC1=NCC(N1)C#N       3.50275    1.100760    0.950530   3.1102   75.90 -0.2511 -0.0438  0.2073  1202.5218  0.101596 -395.714184 -395.706170 -395.705226 -395.747193  29.264 -1493.850435 -1501.265082 -1508.969010 -1398.068089
35588    gdb_35589               C#CC1=NCC(O1)C#N       3.95836    1.062170    0.912550   3.0694   72.71 -0.2732 -0.0514  0.2217  1213.4621  0.088899 -415.589950 -415.582043 -415.581099 -415.623281  28.131 -1428.163421 -1434.756658 -1441.867590 -1339.320697
35589    gdb_35590               C#CC1CC=C(C1)C#C       4.72882    0.893880    0.777960   0.3967   91.03 -0.2306 -0.0213  0.2092  1422.5198  0.134650 -347.506975 -347.498300 -347.497356 -347.540372  33.067 -1809.637437 -1819.304841 -1828.787757 -1694.966442
35590    gdb_35591               C#CC1CC=C(C1)C#N       4.78257    0.892000    0.778600   4.0235   84.10 -0.2667 -0.0463  0.2204  1393.3833  0.124497 -363.612234 -363.603940 -363.602996 -363.645479  30.855 -1727.084236 -1736.101540 -1744.991460 -1618.695234
35591    gdb_35592               C#CC1CN=C(N1)C#C       3.44338    1.102240    0.950640   2.3392   81.01 -0.2336 -0.0287  0.2049  1227.2498  0.111983 -379.608712 -379.600357 -379.599413 -379.641890  31.267 -1576.269978 -1584.359824 -1592.656748 -1474.216306
35592    gdb_35593               C#CC1CN=C(N1)C#N       3.48849    1.097720    0.949740   4.6817   74.95 -0.2577 -0.0541  0.2037  1202.8307  0.101558 -395.709794 -395.701776 -395.700832 -395.742811  29.297 -1491.095671 -1498.507807 -1506.211735 -1395.318345
35593    gdb_35594               C#CC1CN=C(O1)C#C       3.98858    1.051080    0.903390   1.1202   77.92 -0.2546 -0.0348  0.2198  1246.5512  0.099254 -399.486308 -399.478026 -399.477082 -399.519974  30.179 -1511.731304 -1518.978406 -1526.682334 -1416.721422
35594    gdb_35595               C#CC1CN=C(O1)C#N       3.98067    1.054750    0.908930   4.8864   71.73 -0.2837 -0.0615  0.2222  1216.8502  0.088820 -415.585472 -415.577538 -415.576594 -415.618890  28.227 -1425.353436 -1431.929730 -1439.040662 -1336.565305
35595    gdb_35596               N#CC1CC=C(C1)C#N       4.77977    0.895150    0.781250   3.0376   78.62 -0.2815 -0.0601  0.2214  1362.0083  0.114285 -379.718664 -379.710732 -379.709788 -379.751741  28.756 -1645.265847 -1653.621129 -1661.918053 -1543.148797
35596    gdb_35597               N#CC1CN=C(N1)C#N       3.57106    1.091690    0.946470   3.9128   69.85 -0.2764 -0.0701  0.2064  1180.8353  0.091089 -411.813159 -411.805457 -411.804513 -411.846021  27.389 -1407.353967 -1414.075216 -1421.186148 -1317.856751
35597    gdb_35598               N#CC1CN=C(O1)C#N       3.99902    1.059760    0.913060   4.0380   66.56 -0.3052 -0.0793  0.2259  1188.1387  0.078409 -431.686754 -431.679182 -431.678238 -431.719850  26.247 -1340.304631 -1346.218903 -1352.736839 -1257.691816
35598    gdb_35599                C#CC1CC=C2CCC12       2.54406    1.600560    1.198120   0.4994   87.11 -0.2276  0.0166  0.2442  1090.7220  0.159797 -348.704332 -348.696352 -348.695408 -348.736811  31.665 -1933.138111 -1945.018739 -1955.687647 -1804.520101
35599    gdb_35600                C#CC1CC=C2COC12       2.49468    1.717930    1.276500   1.7954   79.31 -0.2419 -0.0012  0.2407  1021.6605  0.135844 -384.614686 -384.606934 -384.605990 -384.646995  30.007 -1740.551206 -1750.797173 -1760.280089 -1624.941458
35600    gdb_35601                C#CC1CN=C2CCN12       2.63778    1.685220    1.239740   2.3423   78.75 -0.2265  0.0121  0.2385  1030.4712  0.137219 -380.817965 -380.810278 -380.809334 -380.850152  29.667 -1707.235498 -1717.521626 -1727.004542 -1591.189004
35601    gdb_35602                C#CC1CN=C2OCC12       2.62720    1.664390    1.274930   3.4739   74.09 -0.2527  0.0078  0.2605  1002.3084  0.124936 -400.685117 -400.677653 -400.676709 -400.717108  28.879 -1636.143121 -1645.680631 -1654.570551 -1526.711199
35602    gdb_35603                N#CC1CC=C2CCC12       2.55513    1.625790    1.211970   3.7172   81.81 -0.2427  0.0014  0.2441  1060.5586  0.149718 -364.813647 -364.806061 -364.805116 -364.845897  29.474 -1853.130086 -1864.368772 -1874.444057 -1730.745751
35603    gdb_35604                N#CC1CC=C2CNC12       2.55504    1.666030    1.243290   4.8634   78.46 -0.2367 -0.0074  0.2293  1030.3118  0.138295 -380.846314 -380.838835 -380.837891 -380.878480  28.759 -1725.024751 -1735.441400 -1744.924316 -1608.965079
35604    gdb_35605                N#CC1CC=C2COC12       2.51534    1.741600    1.293940   4.6926   74.16 -0.2581 -0.0171  0.2410   992.0258  0.125747 -400.722889 -400.715540 -400.714596 -400.754939  27.842 -1659.845391 -1669.455064 -1678.344984 -1550.450492
35605    gdb_35606                N#CC1CN=C2CCN12       2.64591    1.709870    1.251070   3.1740   73.66 -0.2448 -0.0065  0.2382  1002.5953  0.126845 -396.924300 -396.916949 -396.916005 -396.956348  27.653 -1625.357497 -1634.965287 -1643.855207 -1515.601152
35606    gdb_35607                N#CC1CN=C2OCC12       2.65574    1.676060    1.276410   4.5689   69.13 -0.2687 -0.0095  0.2592   978.3016  0.114617 -416.791667 -416.784549 -416.783605 -416.823522  26.809 -1554.400034 -1563.265481 -1571.562405 -1451.260145
35607    gdb_35608                C#CC1CC=CC11CC1       2.25875    1.740860    1.104560   0.4761   87.35 -0.2255  0.0216  0.2471  1124.3705  0.159110 -348.720016 -348.711736 -348.710792 -348.752759  32.804 -1942.979962 -1954.672337 -1965.341245 -1814.527615
35608    gdb_35609                C#CC1CC=CC11CN1       2.30143    1.745960    1.107330   1.3643   83.42 -0.2304  0.0143  0.2446  1101.2814  0.148005 -364.761646 -364.753550 -364.752606 -364.794241  31.804 -1820.498990 -1831.417647 -1841.493559 -1698.331146
35609    gdb_35610                C#CC1CC=CC11CO1       2.26484    1.764270    1.107310   1.8693   79.78 -0.2452  0.0046  0.2497  1089.8895  0.135187 -384.645123 -384.637092 -384.636148 -384.677898  31.083 -1759.650698 -1769.721590 -1779.204506 -1644.333369
35610    gdb_35611                C#CC1NC=NC11CC1       2.33145    1.754740    1.191840   2.2168   79.57 -0.2168  0.0169  0.2337  1056.0726  0.136405 -380.829049 -380.821032 -380.820087 -380.861668  31.176 -1714.190808 -1724.269858 -1733.752146 -1598.415398
35611    gdb_35612                C#CC1OC=NC11CC1       2.32478    1.808260    1.175120   1.3007   75.51 -0.2380  0.0116  0.2497  1041.1529  0.123789 -400.708259 -400.700391 -400.699446 -400.741105  30.023 -1650.664935 -1659.948930 -1668.838223 -1541.769533
35612    gdb_35613                N#CC1CC=CC11CC1       2.24326    1.772580    1.114940   3.8721   82.04 -0.2406  0.0076  0.2482  1096.3874  0.148964 -364.828765 -364.820849 -364.819904 -364.861391  30.644 -1862.616767 -1873.648375 -1883.723660 -1740.468375
35613    gdb_35614                N#CC1CC=CC11CN1       2.28284    1.777310    1.116920   2.8905   78.21 -0.2458 -0.0002  0.2456  1074.0260  0.137775 -380.869448 -380.861709 -380.860765 -380.901908  29.693 -1739.541544 -1749.795041 -1759.277957 -1623.666360
35614    gdb_35615                N#CC1CC=CC11CO1       2.24960    1.796200    1.119950   3.7670   74.63 -0.2624 -0.0101  0.2522  1061.0618  0.124973 -400.753083 -400.745406 -400.744461 -400.785792  28.945 -1678.792398 -1688.196248 -1697.085540 -1569.811027
35615    gdb_35616                N#CC1NC=NC11CC1       2.33511    1.776100    1.200980   2.7479   74.44 -0.2346 -0.0016  0.2329  1029.3160  0.125970 -396.935348 -396.927655 -396.926711 -396.967818  29.216 -1632.290216 -1641.683398 -1650.573318 -1522.798681
35616    gdb_35617                N#CC1OC=NC11CC1       2.32598    1.831120    1.188660   2.9105   70.38 -0.2577 -0.0086  0.2491  1013.3666  0.113467 -416.812607 -416.805106 -416.804162 -416.845170  27.976 -1567.540072 -1576.165184 -1584.462108 -1464.844459
35617    gdb_35618                 C#CC1C=CCC1C#N       2.12965    1.726190    1.088360   4.1432   79.26 -0.2653 -0.0048  0.2604  1099.1892  0.124407 -363.600797 -363.592556 -363.591611 -363.633942  30.748 -1719.907415 -1728.957977 -1737.847270 -1611.455662
35618    gdb_35619                 C#CC1CC=CC1C#C       2.11791    1.704640    1.078010   0.9168   84.37 -0.2510  0.0094  0.2603  1128.4687  0.134558 -347.492790 -347.484174 -347.483230 -347.526084  32.927 -1800.736222 -1810.440649 -1819.923565 -1686.000594
35619    gdb_35620                 C#CC1CC=CC1C#N       2.15711    1.714000    1.086890   4.1136   79.24 -0.2720 -0.0091  0.2629  1100.5465  0.124390 -363.600947 -363.592716 -363.591771 -363.634076  30.737 -1720.001541 -1729.058379 -1737.947671 -1611.539748
35620    gdb_35621                 C#CC1N=CNC1C#N       2.18914    1.830800    1.128510   2.9989   71.75 -0.2573 -0.0102  0.2471  1035.2639  0.101507 -395.704917 -395.696933 -395.695989 -395.737884  29.175 -1488.035310 -1495.468781 -1503.172709 -1392.226608
35621    gdb_35622                 C#CC1N=COC1C#N       2.18064    1.889370    1.121170   2.7074   67.82 -0.2832 -0.0171  0.2661  1017.9953  0.088879 -415.581052 -415.573170 -415.572225 -415.614678  28.042 -1422.579846 -1429.188771 -1436.299075 -1333.922237
35622    gdb_35623                 C#CC1NC=NC1C#C       2.14986    1.816210    1.116330   2.7139   76.61 -0.2390  0.0080  0.2470  1064.2705  0.111916 -379.599531 -379.591211 -379.590267 -379.632644  31.175 -1570.508817 -1578.620626 -1586.917550 -1468.414358
35623    gdb_35624                 C#CC1NC=NC1C#N       2.16582    1.843080    1.127860   5.4020   71.60 -0.2563 -0.0092  0.2471  1034.7889  0.101653 -395.706230 -395.698268 -395.697324 -395.739202  29.073 -1488.859229 -1496.306506 -1504.010434 -1393.053665
35624    gdb_35625                 C#CC1OC=NC1C#C       2.13225    1.881550    1.107140   1.4878   72.77 -0.2641  0.0035  0.2676  1048.0219  0.099285 -399.477525 -399.469293 -399.468349 -399.511227  30.090 -1506.219893 -1513.498370 -1521.202298 -1411.232600
35625    gdb_35626                 N#CC1CC=CC1C#N       2.14533    1.732020    1.091720   6.4891   74.20 -0.2880 -0.0246  0.2634  1076.8438  0.114087 -379.705943 -379.698059 -379.697115 -379.738912  28.696 -1637.283305 -1645.668708 -1653.965632 -1535.098485
35626    gdb_35627                 N#CC1NC=NC1C#N       2.17627    1.854990    1.132520   6.3924   66.80 -0.2757 -0.0287  0.2470  1012.4971  0.091095 -411.808222 -411.800568 -411.799624 -411.841057  27.198 -1404.255955 -1411.007325 -1418.118257 -1314.741797
35627    gdb_35628                C#CC1CC=CC2CC12       3.15490    1.360660    1.061240   0.5669   86.15 -0.2275  0.0182  0.2457  1152.3280  0.160472 -348.722784 -348.714835 -348.713891 -348.755020  31.927 -1944.716907 -1956.616988 -1967.285896 -1815.946413
35628    gdb_35629                C#CC1CC=CC2CN12       2.41381    1.761540    1.365280   1.1234   81.90 -0.2197  0.0123  0.2320  1007.8096  0.148310 -364.750916 -364.743106 -364.742162 -364.783060  31.040 -1813.765819 -1824.863943 -1834.939855 -1691.314968
35629    gdb_35630                C#CC1CC=CC2NC12       3.27265    1.368320    1.072570   1.5087   82.79 -0.2301  0.0104  0.2405  1127.1528  0.149032 -364.763951 -364.756149 -364.755204 -364.796076  31.101 -1821.945399 -1833.048543 -1843.123827 -1699.482625
35630    gdb_35631                C#CC1CC=CC2OC12       3.35169    1.372240    1.079870   1.8443   78.86 -0.2449 -0.0049  0.2400  1106.9556  0.136216 -384.647415 -384.639697 -384.638753 -384.679538  30.329 -1761.088948 -1771.356251 -1780.839167 -1645.362483
35631    gdb_35632                C#CC1OC=NC2CC12       3.35484    1.447910    1.132690   1.9703   74.88 -0.2413  0.0126  0.2539  1053.9845  0.124804 -400.703005 -400.695402 -400.694458 -400.735349  29.253 -1647.368002 -1656.818288 -1665.708208 -1538.157591
35632    gdb_35633                N#CC1CC=CC2CC12       3.15212    1.370500    1.066230   4.0015   80.77 -0.2435  0.0037  0.2472  1123.9978  0.150322 -364.831731 -364.824160 -364.823216 -364.863782  29.782 -1864.477959 -1875.726057 -1885.801969 -1741.968749
35633    gdb_35634                N#CC1CC=CC2CN12       2.40891    1.802920    1.387840   3.2570   76.77 -0.2391 -0.0022  0.2369   977.4129  0.138059 -380.859200 -380.851750 -380.850805 -380.891149  28.959 -1733.110832 -1743.545679 -1753.027968 -1616.914990
35634    gdb_35635                N#CC1CC=CC2NC12       3.27435    1.378130    1.078150   4.4654   77.42 -0.2473 -0.0042  0.2431  1098.5338  0.138865 -380.872652 -380.865230 -380.864286 -380.904585  28.956 -1741.552083 -1752.004500 -1761.487416 -1625.346201
35635    gdb_35636                N#CC1CC=CC2OC12       3.35348    1.380100    1.084150   4.7171   73.56 -0.2618 -0.0200  0.2417  1079.5426  0.126016 -400.754858 -400.747516 -400.746572 -400.786780  28.211 -1679.906226 -1689.520292 -1698.410212 -1570.431006
35636    gdb_35637                N#CC1OC=NC2CC12       3.34047    1.464150    1.141020   2.7229   69.65 -0.2596 -0.0068  0.2528  1025.5110  0.114413 -416.807616 -416.800350 -416.799406 -416.839851  27.253 -1564.408175 -1573.180751 -1581.477675 -1461.506739
35637    gdb_35638                 C#CC1CC=CC=CC1       2.11233    1.578360    1.372230   0.8033   88.48 -0.2134 -0.0237  0.1898  1082.4060  0.160110 -348.732609 -348.724160 -348.723216 -348.766091  32.556 -1950.882183 -1962.468509 -1973.137417 -1822.893565
35638    gdb_35639                 N#CC1CC=CC=CC1       2.12331    1.604130    1.383260   3.9950   83.53 -0.2270 -0.0372  0.1897  1054.8678  0.149963 -364.841664 -364.833576 -364.832632 -364.875101  30.423 -1870.711006 -1881.634682 -1891.710594 -1749.071523
35639    gdb_35640                 C#CC1CC=CCC=C1       2.32877    1.448220    1.225830   0.8260   87.72 -0.2339  0.0164  0.2503  1132.9295  0.159675 -348.723286 -348.714705 -348.713760 -348.757083  32.837 -1945.031916 -1956.535411 -1967.203692 -1817.240964
35640    gdb_35641                 C#CC1CN=CNC=N1       2.33777    1.666100    1.431010   2.8644   76.35 -0.2382 -0.0159  0.2223   986.6760  0.126016 -396.898645 -396.890712 -396.889768 -396.931196  30.040 -1609.258753 -1618.501333 -1627.391253 -1499.818046
35641    gdb_35642                 C#CC1OC=NCC=C1       2.47597    1.523190    1.287950   1.8256   77.17 -0.2477 -0.0046  0.2431  1044.7877  0.123893 -400.701438 -400.693230 -400.692286 -400.735005  30.364 -1646.384696 -1655.455338 -1664.345258 -1537.941728
35642    gdb_35643                 N#CC1CC=CCC=C1       2.30053    1.485540    1.257280   4.1168   82.48 -0.2506 -0.0025  0.2481  1097.1845  0.149547 -364.832694 -364.824516 -364.823571 -364.866208  30.670 -1865.082250 -1875.949451 -1886.024735 -1743.491086
35643    gdb_35644                 N#CC1CN=CNC=N1       2.34753    1.692780    1.446760   4.8617   71.43 -0.2559 -0.0339  0.2220   959.2671  0.115769 -413.006477 -412.998912 -412.997967 -413.038885  27.911 -1528.320132 -1536.904455 -1545.200752 -1425.167065
35644    gdb_35645                 N#CC1OC=NCC=C1       2.50319    1.533360    1.285760   3.7033   72.19 -0.2644 -0.0251  0.2392  1021.6481  0.113529 -416.806544 -416.798691 -416.797747 -416.839898  28.366 -1563.735485 -1572.139713 -1580.436637 -1461.536232
35645    gdb_35646               C#CC1=CC(CC1)C#N       4.18769    0.929380    0.799510   4.0641   85.78 -0.2481 -0.0383  0.2098  1375.4613  0.124506 -363.613680 -363.605359 -363.604415 -363.646926  30.918 -1727.991614 -1736.991975 -1745.881895 -1619.603239
35646    gdb_35647               C#CC1=CC(NC1)C#N       3.88699    0.995820    0.888060   3.1537   81.75 -0.2450 -0.0436  0.2014  1279.0840  0.112928 -379.648863 -379.640583 -379.639639 -379.682148  30.402 -1601.465091 -1609.602001 -1617.898925 -1499.478564
35647    gdb_35648               C#CC1=CC(OC1)C#N       4.07703    0.989030    0.878090   4.3087   78.22 -0.2599 -0.0509  0.2090  1270.6269  0.100101 -399.525662 -399.517511 -399.516566 -399.558974  29.421 -1536.426294 -1543.755599 -1551.458899 -1441.194273
35648    gdb_35649               C#CC1=NC(CN1)C#N       4.44747    0.983690    0.850410   5.6253   76.72 -0.2500 -0.0452  0.2047  1281.8358  0.101630 -395.713740 -395.705701 -395.704757 -395.746752  29.286 -1493.571821 -1500.970780 -1508.674708 -1397.791358
35649    gdb_35650               C#CC1CCC(=C1)C#C       4.16410    0.927090    0.797290   0.6238   91.56 -0.2321 -0.0225  0.2095  1406.2998  0.134664 -347.505738 -347.497039 -347.496095 -347.539153  33.087 -1808.861208 -1818.513552 -1827.996468 -1694.201509
35650    gdb_35651               C#CC1CCC(=C1)C#N       4.12195    0.932300    0.799360   4.0464   84.58 -0.2660 -0.0473  0.2187  1375.1945  0.124520 -363.610844 -363.602528 -363.601584 -363.644097  30.870 -1726.211998 -1735.215497 -1744.105417 -1617.828016
35651    gdb_35652               C#CC1CNC(=N1)C#C       4.46180    0.977240    0.845470   2.9398   82.29 -0.2328 -0.0295  0.2033  1313.9930  0.111923 -379.606992 -379.598604 -379.597659 -379.640145  31.361 -1575.190662 -1583.259800 -1591.556097 -1473.121303
35652    gdb_35653               C#CC1CNC(=N1)C#N       4.42360    0.981670    0.848200   4.7541   76.06 -0.2564 -0.0549  0.2015  1284.6190  0.101471 -395.707858 -395.699784 -395.698840 -395.740898  29.429 -1489.880814 -1497.257809 -1504.961737 -1394.117920
35653    gdb_35654               C#CC1COC(=N1)C#C       4.34460    1.005260    0.878710   1.3462   78.17 -0.2569 -0.0372  0.2196  1271.2343  0.099333 -399.484696 -399.476353 -399.475408 -399.518536  30.196 -1510.719760 -1517.928583 -1525.631884 -1415.819064
35654    gdb_35655               C#CC1COC(=N1)C#N       4.27609    1.013800    0.885360   4.7247   71.90 -0.2844 -0.0640  0.2204  1239.4776  0.088897 -415.583562 -415.575552 -415.574608 -415.617278  28.246 -1424.154893 -1430.683497 -1437.794429 -1335.553760
35655    gdb_35656               C#CC1NCC(=C1)C#N       3.67997    1.012360    0.888030   3.5767   80.47 -0.2560 -0.0520  0.2040  1275.9120  0.113160 -379.643723 -379.635456 -379.634512 -379.677195  30.245 -1598.239695 -1606.384762 -1614.681686 -1496.370512
35656    gdb_35657               C#CC1OCC(=C1)C#C       4.02802    0.987230    0.874250   1.3999   83.85 -0.2427 -0.0334  0.2093  1300.0330  0.110360 -383.419927 -383.411391 -383.410447 -383.453539  31.494 -1618.680801 -1626.657695 -1634.954619 -1517.259659
35657    gdb_35658               C#CC1OCC(=C1)C#N       3.96363    0.997100    0.880490   2.9531   77.18 -0.2727 -0.0592  0.2135  1266.3938  0.100165 -399.523083 -399.514925 -399.513981 -399.556529  29.308 -1534.807948 -1542.132860 -1549.836788 -1439.660013
35658    gdb_35659               N#CC1CCC(=C1)C#N       4.15866    0.933110    0.800640   3.5762   78.92 -0.2859 -0.0640  0.2219  1345.8404  0.114271 -379.716866 -379.708908 -379.707964 -379.749948  28.796 -1644.137586 -1652.476553 -1660.773477 -1542.023674
35659    gdb_35660               N#CC1CNC(=N1)C#N       4.42433    0.986850    0.852570   5.1137   70.57 -0.2741 -0.0715  0.2027  1253.5851  0.091107 -411.812502 -411.804760 -411.803816 -411.845399  27.440 -1406.941694 -1413.637842 -1420.748774 -1317.466441
35660    gdb_35661               N#CC1NCC(=C1)C#N       4.17131    0.958000    0.828860   4.1685   75.31 -0.2627 -0.0683  0.1945  1300.3342  0.102364 -395.749741 -395.741707 -395.740762 -395.783236  28.474 -1516.162773 -1523.564869 -1531.268170 -1420.685396
35661    gdb_35662               N#CC1OCC(=C1)C#N       4.04396    0.994750    0.880750   2.6973   71.63 -0.2932 -0.0777  0.2155  1240.6878  0.089810 -415.626637 -415.618842 -415.617898 -415.659788  27.330 -1451.184844 -1457.848362 -1464.959294 -1362.229168
35662    gdb_35663                C#CC1CC(CO1)C#N       3.80231    1.017050    0.950230   3.4850   74.57 -0.2783  0.0173  0.2956  1237.5119  0.124489 -400.728463 -400.720041 -400.719097 -400.762547  30.520 -1663.343126 -1672.279482 -1681.169402 -1555.224581
35663    gdb_35664                C#CC1CCC(C1)C#C       4.31722    0.890030    0.777030   0.5010   88.39 -0.2538  0.0458  0.2996  1453.1153  0.158524 -348.704176 -348.695069 -348.694124 -348.739355  34.529 -1933.040219 -1944.213645 -1954.881925 -1806.116484
35664    gdb_35665                C#CC1CCC(C1)C#N       4.18820    0.904000    0.789480   3.7574   82.75 -0.2706  0.0279  0.2984  1411.2076  0.148408 -364.812727 -364.804018 -364.803073 -364.847516  32.327 -1852.552778 -1863.086771 -1873.162056 -1731.761688
35665    gdb_35666                C#CC1CCC(N1)C#N       3.44262    1.053040    0.949960   4.2931   78.24 -0.2550  0.0163  0.2713  1251.3455  0.137119 -380.849558 -380.840964 -380.840019 -380.884054  31.494 -1727.060390 -1736.777367 -1746.259656 -1612.462814
35666    gdb_35667                C#CC1CCC(O1)C#C       4.51484    1.007020    0.947660   1.8043   79.95 -0.2594  0.0251  0.2845  1255.0210  0.134360 -384.621218 -384.612478 -384.611534 -384.655213  32.752 -1744.650095 -1754.276083 -1763.758999 -1630.098327
35667    gdb_35668                C#CC1CCC(O1)C#N       4.51787    1.012080    0.951380   4.2018   74.58 -0.2787  0.0070  0.2858  1225.7500  0.124064 -400.727875 -400.719495 -400.718551 -400.761631  30.692 -1662.974151 -1671.936862 -1680.826782 -1554.649782
35668    gdb_35669                C#CC1CNC(C1)C#N       3.58531    1.019450    0.931220   2.7374   78.48 -0.2463  0.0209  0.2672  1269.8051  0.136930 -380.849849 -380.841174 -380.840230 -380.884051  31.779 -1727.242995 -1736.909144 -1746.392060 -1612.460932
35669    gdb_35670                C#CC1COC(C1)C#C       3.66936    1.013860    0.915320   1.2179   80.30 -0.2586  0.0319  0.2906  1289.2208  0.134454 -384.621520 -384.612646 -384.611702 -384.655873  32.801 -1744.839603 -1754.381505 -1763.864421 -1630.512483
35670    gdb_35671                C#CC1COC(C1)C#N       3.73943    1.012350    0.913560   3.8361   74.98 -0.2784  0.0131  0.2914  1264.9221  0.124129 -400.727777 -400.719262 -400.718318 -400.761793  30.784 -1662.912655 -1671.790653 -1680.680573 -1554.751439
35671    gdb_35672                C#CC1COC(O1)C#C       4.87030    1.022430    0.962140   1.3311   72.93 -0.2690  0.0171  0.2861  1209.9340  0.110449 -420.540738 -420.532247 -420.531303 -420.574852  30.987 -1557.814938 -1565.819443 -1574.116367 -1456.452782
35672    gdb_35673                C#CC1COC(O1)C#N       4.87597    1.027080    0.966380   3.7225   67.73 -0.2853 -0.0015  0.2838  1181.5282  0.100020 -436.645231 -436.637067 -436.636122 -436.679056  29.055 -1474.781064 -1482.101584 -1489.804885 -1379.614932
35673    gdb_35674                C#CC1OCC(O1)C#N       4.90953    1.027870    0.967210   4.1806   67.67 -0.2881 -0.0017  0.2865  1179.3204  0.100130 -436.645814 -436.637710 -436.636765 -436.679436  28.937 -1475.146902 -1482.505073 -1490.208373 -1379.853385
35674    gdb_35675                N#CC1CCC(C1)C#N       4.39006    0.974020    0.921310   0.3247   75.91 -0.3248  0.0115  0.3364  1256.8200  0.138213 -380.919033 -380.910753 -380.909809 -380.953660  30.030 -1770.656578 -1780.570593 -1790.053509 -1656.141206
35675    gdb_35676                N#CC1CCC(N1)C#N       4.07181    1.004790    0.942930   1.9794   72.91 -0.2729  0.0024  0.2753  1230.0601  0.126558 -396.955959 -396.947707 -396.946763 -396.990249  29.686 -1645.223804 -1654.266209 -1663.156129 -1536.874335
35676    gdb_35677                N#CC1CCC(O1)C#N       4.52286    1.017310    0.955230   2.4851   69.29 -0.3111 -0.0116  0.2995  1196.6796  0.113715 -416.832761 -416.824730 -416.823786 -416.866291  28.684 -1580.186889 -1588.479420 -1596.776344 -1478.098077
35677    gdb_35678                N#CC1CNC(C1)C#N       4.53225    0.908660    0.801770   1.3842   74.12 -0.2720  0.0005  0.2725  1348.3756  0.126878 -396.954730 -396.946487 -396.945543 -396.989604  29.562 -1644.452595 -1653.500648 -1662.390568 -1536.469592
35678    gdb_35679                N#CC1COC(C1)C#N       3.76604    1.021750    0.940920   1.8691   69.50 -0.3020 -0.0021  0.2999  1218.5979  0.113908 -416.833092 -416.824907 -416.823963 -416.867444  28.665 -1580.394594 -1588.590489 -1596.887413 -1478.821595
35679    gdb_35680                N#CC1COC(O1)C#N       4.91116    1.033170    0.972180   1.5744   62.53 -0.3234 -0.0210  0.3024  1150.6319  0.089649 -452.748276 -452.740486 -452.739542 -452.781684  27.053 -1390.838558 -1397.504586 -1404.615518 -1301.788128
35680    gdb_35681                 C#CC1CCC11CCC1       2.40070    1.420840    1.077630   0.6580   88.66 -0.2505  0.0471  0.2976  1208.7577  0.182309 -349.903600 -349.894854 -349.893910 -349.936948  34.248 -2057.837954 -2071.015016 -2082.869916 -1916.394288
35681    gdb_35682                 C#CC1CCC11CCO1       2.32949    1.546990    1.113660   1.4389   81.49 -0.2377  0.0441  0.2818  1144.8659  0.158416 -385.831985 -385.823414 -385.822470 -385.865481  32.651 -1876.565664 -1888.074807 -1898.743715 -1748.329808
35682    gdb_35683                 C#CC1CCC11COC1       2.29714    1.509790    1.085160   1.9957   81.10 -0.2440  0.0386  0.2826  1159.1424  0.158413 -385.821000 -385.812371 -385.811427 -385.854787  32.459 -1869.672478 -1881.145225 -1891.814133 -1741.619227
35683    gdb_35684                 C#CC1COC11CCC1       2.31832    1.571180    1.121870   1.1302   81.03 -0.2452  0.0366  0.2818  1137.9337  0.158333 -385.829767 -385.821225 -385.820280 -385.863295  32.628 -1875.173850 -1886.701190 -1897.369470 -1746.958073
35684    gdb_35685                 C#CC1COC11COC1       2.47202    1.487260    1.096330   2.1928   73.75 -0.2515  0.0291  0.2806  1117.7865  0.134412 -421.745071 -421.736672 -421.735728 -421.778815  30.855 -1685.693114 -1695.532456 -1705.015372 -1570.727818
35685    gdb_35686                 C#CC1OCC11CCC1       2.59653    1.384830    1.074630   2.0304   81.06 -0.2509  0.0194  0.2703  1175.2192  0.158173 -385.820448 -385.811798 -385.810853 -385.854412  32.522 -1869.326093 -1880.785663 -1891.453943 -1741.383911
35686    gdb_35687                 C#CC1OCC11CCO1       2.51384    1.496550    1.110830   2.5033   74.14 -0.2479  0.0142  0.2621  1112.1635  0.134333 -421.746791 -421.738404 -421.737460 -421.780431  30.924 -1686.772430 -1696.619301 -1706.102217 -1571.741873
35687    gdb_35688                 C#CC1OCC11COC1       2.51911    1.446970    1.081970   0.1308   73.67 -0.2551  0.0094  0.2646  1125.4213  0.134460 -421.737415 -421.729002 -421.728058 -421.771321  30.653 -1680.888906 -1690.719462 -1700.202378 -1566.025266
35688    gdb_35689                 N#CC1CCC11CCC1       2.41915    1.428870    1.085410   4.0797   83.16 -0.2871  0.0269  0.3140  1180.2301  0.172161 -366.012437 -366.004048 -366.003103 -366.045680  32.099 -1977.529980 -1990.041882 -2001.303159 -1842.397799
35689    gdb_35690                 N#CC1CCC11CCO1       2.33358    1.568770    1.125000   3.5328   76.14 -0.2585  0.0235  0.2819  1114.5794  0.148336 -401.940222 -401.932054 -401.931110 -401.973424  30.475 -1795.881185 -1806.754033 -1816.829945 -1673.838214
35690    gdb_35691                 N#CC1CCC11COC1       2.33141    1.505730    1.090010   4.4707   75.72 -0.2567  0.0175  0.2741  1133.6972  0.148193 -401.928406 -401.920122 -401.919178 -401.962128  30.337 -1788.466538 -1799.266596 -1809.342508 -1666.749873
35691    gdb_35692                 N#CC1CNC11COC1       2.57329    1.449440    1.101010   4.7519   72.30 -0.2496  0.0174  0.2671  1108.8205  0.136765 -417.968997 -417.960869 -417.959925 -418.002398  29.700 -1665.333585 -1675.342353 -1684.825269 -1549.792863
35692    gdb_35693                 N#CC1COC11CCC1       2.33772    1.581450    1.131110   2.8545   75.81 -0.2625  0.0150  0.2775  1109.9362  0.148061 -401.936776 -401.928574 -401.927630 -401.970225  30.536 -1793.718789 -1804.570302 -1814.646214 -1671.830813
35693    gdb_35694                 N#CC1COC11COC1       2.50046    1.493510    1.104840   3.3219   68.63 -0.2648  0.0067  0.2715  1089.8808  0.124139 -437.850601 -437.842549 -437.841605 -437.884235  28.769 -1603.309968 -1612.477874 -1621.367794 -1494.653019
35694    gdb_35695                 N#CC1NCC11CCC1       2.49046    1.421940    1.085270   4.5917   79.64 -0.2500  0.0134  0.2634  1161.7150  0.160719 -382.047921 -382.039620 -382.038675 -382.081163  31.350 -1851.192338 -1862.870281 -1873.538561 -1722.436904
35695    gdb_35696                 N#CC1NCC11CCN1       2.27904    1.621870    1.131990   3.7049   76.52 -0.2385  0.0105  0.2491  1104.1532  0.149434 -398.091751 -398.083612 -398.082668 -398.124719  30.713 -1730.091886 -1740.982305 -1751.058217 -1607.541889
35696    gdb_35697                 N#CC1NCC11CCO1       2.41112    1.550840    1.123330   3.6593   72.65 -0.2568  0.0093  0.2661  1097.1610  0.136909 -417.974715 -417.966654 -417.965709 -418.007847  29.729 -1668.921681 -1678.972493 -1688.454782 -1553.212159
35697    gdb_35698                 N#CC1NCC11COC1       2.39445    1.502420    1.092350   4.8432   72.30 -0.2599  0.0032  0.2631  1112.8685  0.136855 -417.963784 -417.955648 -417.954704 -417.997264  29.554 -1662.062381 -1672.066129 -1681.549045 -1546.571232
35698    gdb_35699                 N#CC1OCC11CCC1       2.64021    1.386710    1.081820   4.4580   75.59 -0.2767 -0.0018  0.2749  1147.3423  0.147985 -401.926212 -401.917936 -401.916992 -401.959876  30.465 -1787.089784 -1797.894861 -1807.970773 -1665.336722
35699    gdb_35700                 N#CC1OCC11CCN1       2.40178    1.563860    1.127080   3.7150   72.68 -0.2465 -0.0051  0.2414  1092.5340  0.136682 -417.969543 -417.961443 -417.960499 -418.002859  29.839 -1665.676205 -1675.702544 -1685.185460 -1550.082144
35700    gdb_35701                 N#CC1OCC11CCO1       2.53622    1.507560    1.120510   3.8291   68.82 -0.2716 -0.0078  0.2637  1083.5637  0.124028 -437.851853 -437.843804 -437.842860 -437.885357  28.907 -1604.095609 -1613.265398 -1622.155318 -1495.357085
35701    gdb_35702                 N#CC1OCC11COC1       2.55717    1.450140    1.090500   3.5899   68.31 -0.2686 -0.0127  0.2559  1097.7044  0.124099 -437.841777 -437.833691 -437.832747 -437.875529  28.672 -1597.772828 -1606.919400 -1615.809320 -1489.189926
35702    gdb_35703                 C#CC1CCC1C1CC1       2.39264    1.268240    0.951440   0.6351   88.71 -0.2499  0.0503  0.3002  1313.5701  0.182109 -349.897634 -349.888591 -349.887646 -349.931737  34.741 -2054.094236 -2067.084927 -2078.939200 -1913.124339
35703    gdb_35704                 C#CC1CCC1C1CO1       2.40839    1.437840    1.071110   1.8671   81.08 -0.2554  0.0457  0.3011  1174.4925  0.158314 -385.819661 -385.810963 -385.810019 -385.853364  32.859 -1868.832244 -1880.261693 -1890.930601 -1740.726281
35704    gdb_35705                 C#CC1CCC1N1CC1       2.16144    1.584910    1.005960   1.2996   85.74 -0.2308  0.0497  0.2806  1216.6661  0.170179 -365.932326 -365.923488 -365.922544 -365.966038  33.760 -1927.259607 -1939.489757 -1950.751661 -1792.421728
35705    gdb_35706                 C#CC1COC1C1CC1       2.31237    1.383950    0.960930   1.2533   81.51 -0.2490  0.0407  0.2897  1254.5783  0.158208 -385.820010 -385.811110 -385.810166 -385.854562  33.005 -1869.051244 -1880.353936 -1891.022844 -1741.478037
35706    gdb_35707                 C#CC1COC1C1CN1       2.42102    1.511840    1.096150   1.9288   76.95 -0.2405  0.0366  0.2771  1133.2368  0.147271 -401.860005 -401.851342 -401.850398 -401.894306  31.795 -1745.544295 -1756.106527 -1766.182439 -1624.190957
35707    gdb_35708                 C#CC1COC1C1CO1       2.43950    1.573100    1.137690   1.5341   73.53 -0.2519  0.0368  0.2886  1090.4758  0.134600 -421.740556 -421.732157 -421.731213 -421.773960  31.002 -1682.859911 -1692.699252 -1702.182168 -1567.681262
35708    gdb_35709                 C#CC1OCC1C1CC1       2.36518    1.333830    0.948730   2.0038   80.98 -0.2523  0.0235  0.2758  1265.1961  0.158218 -385.815380 -385.806491 -385.805547 -385.849928  32.950 -1866.145878 -1877.455472 -1888.124380 -1738.570160
35709    gdb_35710                 C#CC1OCC1C1CO1       2.39939    1.516020    1.086080   3.0569   73.52 -0.2544  0.0187  0.2732  1124.1216  0.134352 -421.735540 -421.727002 -421.726058 -421.769588  31.045 -1679.712326 -1689.464444 -1698.947360 -1564.937793
35710    gdb_35711                 C#CC1OCC1N1CC1       2.35177    1.473300    0.999660   2.7727   78.32 -0.2417  0.0227  0.2645  1194.5103  0.146170 -401.848101 -401.839364 -401.838419 -401.882601  31.972 -1738.074428 -1748.590224 -1758.665509 -1616.845964
35711    gdb_35712                 N#CC1CCC1C1CC1       2.41611    1.282640    0.959770   3.9547   83.44 -0.2794  0.0321  0.3116  1282.5525  0.171930 -366.006943 -365.998245 -365.997301 -366.040965  32.596 -1974.082446 -1986.400447 -1997.662351 -1839.439095
35712    gdb_35713                 N#CC1CCC1C1CN1       2.37545    1.419640    1.055910   5.3635   79.10 -0.2506  0.0244  0.2750  1178.9568  0.160954 -382.042428 -382.034035 -382.033091 -382.075928  31.485 -1847.745431 -1859.365643 -1870.034551 -1719.151894
35713    gdb_35714                 N#CC1CCC1C1CO1       2.43205    1.448130    1.081560   4.8354   75.71 -0.2780  0.0249  0.3029  1144.6632  0.148223 -401.927679 -401.919376 -401.918432 -401.961153  30.681 -1788.010339 -1798.798474 -1808.874386 -1666.138051
35714    gdb_35715                 N#CC1CCC1N1CC1       2.17645    1.607750    1.018630   4.4092   80.48 -0.2455  0.0298  0.2753  1184.4239  0.159993 -382.041629 -382.033135 -382.032191 -382.075289  31.623 -1847.244051 -1858.800885 -1869.469793 -1718.750916
35715    gdb_35716                 N#CC1CCN1C1CC1       2.50048    1.351830    1.005450   3.2966   80.64 -0.2370  0.0203  0.2573  1222.2095  0.159960 -382.042786 -382.034204 -382.033259 -382.076609  31.812 -1847.970079 -1859.471692 -1870.139972 -1719.579228
35716    gdb_35717                 N#CC1CNC1C1CN1       2.40908    1.511620    1.089270   6.1135   75.95 -0.2434  0.0239  0.2673  1132.0371  0.149774 -398.085878 -398.077554 -398.076610 -398.119551  30.558 -1726.406526 -1737.180855 -1747.256767 -1604.298922
35717    gdb_35718                 N#CC1CNC1C1CO1       2.39486    1.574950    1.131940   5.3967   72.26 -0.2456  0.0214  0.2671  1089.0614  0.136863 -417.963916 -417.955685 -417.954741 -417.997474  29.947 -1662.145212 -1672.089347 -1681.572263 -1546.703008
35718    gdb_35719                 N#CC1COC1C1CC1       2.34081    1.394970    0.970560   2.9171   76.50 -0.2661  0.0197  0.2858  1223.8456  0.147977 -401.927396 -401.918868 -401.917924 -401.961683  30.897 -1787.832754 -1798.479700 -1808.555612 -1666.470631
35719    gdb_35720                 N#CC1COC1C1CN1       2.46249    1.501180    1.098220   4.3872   72.06 -0.2522  0.0136  0.2658  1111.2273  0.136964 -417.965647 -417.957332 -417.956387 -417.999865  29.731 -1663.231430 -1673.122854 -1682.605143 -1548.203382
35720    gdb_35721                 N#CC1COC1C1CO1       2.46185    1.589020    1.151300   3.8524   68.50 -0.2686  0.0142  0.2828  1060.4868  0.124281 -437.846817 -437.838759 -437.837815 -437.880119  28.940 -1600.935474 -1610.099615 -1618.989535 -1492.070192
35721    gdb_35722                 N#CC1NCC1C1CC1       2.20188    1.471990    0.964560   4.4461   79.79 -0.2494  0.0171  0.2666  1233.5896  0.160551 -382.042799 -382.034214 -382.033270 -382.076692  31.854 -1847.978237 -1859.477967 -1870.146875 -1719.631311
35722    gdb_35723                 N#CC1NCC1C1CN1       2.41640    1.484180    1.093590   5.8801   75.79 -0.2454  0.0099  0.2553  1132.2453  0.149800 -398.079545 -398.071361 -398.070417 -398.112718  30.554 -1722.432511 -1733.294692 -1743.370604 -1600.011153
35723    gdb_35724                 N#CC1NCC1C1CO1       2.46694    1.445020    1.069370   5.5760   72.39 -0.2503  0.0113  0.2616  1135.2117  0.136685 -417.961345 -417.953090 -417.952146 -417.994975  29.977 -1660.531886 -1670.460961 -1679.943877 -1545.134863
35724    gdb_35725                 N#CC1NCC1N1CC1       2.24455    1.576680    1.011050   5.1704   77.03 -0.2403  0.0172  0.2575  1173.0717  0.148590 -398.075238 -398.066851 -398.065907 -398.108824  30.887 -1719.729830 -1730.464627 -1740.540539 -1597.567633
35725    gdb_35726                 N#CC1OCC1C1CC1       2.40353    1.340320    0.959050   4.2825   75.80 -0.2776  0.0020  0.2796  1234.8070  0.147918 -401.921632 -401.913092 -401.912148 -401.955906  30.939 -1784.215792 -1794.855208 -1804.931120 -1662.845512
35726    gdb_35727                 N#CC1OCC1C1CN1       2.38021    1.522020    1.084470   5.1493   71.75 -0.2575 -0.0049  0.2526  1116.9417  0.136707 -417.956808 -417.948489 -417.947545 -417.991201  29.843 -1657.684878 -1667.573792 -1677.056708 -1542.766645
35727    gdb_35728                 N#CC1OCC1C1CO1       2.42879    1.529720    1.097520   5.6330   68.32 -0.2800 -0.0034  0.2766  1095.0289  0.124024 -437.840321 -437.832130 -437.831185 -437.874175  29.045 -1596.859175 -1605.939858 -1614.829151 -1488.340279
35728    gdb_35729                 N#CC1OCC1N1CC1       2.38492    1.483750    1.012220   5.2379   73.19 -0.2567  0.0012  0.2579  1163.7794  0.135913 -417.954292 -417.945925 -417.944981 -417.988421  29.948 -1656.106065 -1665.964859 -1675.447775 -1541.022169
35729    gdb_35730               C#CC1CC2(CC2)CO1       2.77245    1.356250    1.152510   1.7095   80.14 -0.2498  0.0403  0.2902  1138.3617  0.158876 -385.842041 -385.833503 -385.832559 -385.875897  32.595 -1882.875895 -1894.405745 -1905.074653 -1754.865942
35730    gdb_35731               C#CC1CC2(CN2)CO1       2.85774    1.342600    1.159800   2.3013   76.52 -0.2480  0.0360  0.2840  1117.9842  0.147680 -401.883227 -401.874896 -401.873952 -401.916870  31.667 -1760.116309 -1770.886874 -1780.962786 -1638.350070
35731    gdb_35732               C#CC1CC2(CO2)CO1       2.96898    1.312870    1.154360   1.6328   73.09 -0.2614  0.0331  0.2946  1108.1719  0.134822 -421.766525 -421.758315 -421.757371 -421.799967  30.979 -1699.155693 -1709.113633 -1718.596549 -1584.000888
35732    gdb_35733               C#CC1CCC2(CC2)C1       3.96833    0.985360    0.872400   0.7248   89.17 -0.2531  0.0581  0.3112  1381.7417  0.182882 -349.925999 -349.917183 -349.916239 -349.960855  34.300 -2071.893528 -2085.026664 -2096.881564 -1931.396146
35733    gdb_35734               C#CC1CCC2(CC2)O1       3.21859    1.221540    1.098560   1.5541   81.08 -0.2301  0.0399  0.2699  1180.8470  0.158533 -385.845670 -385.837185 -385.836241 -385.879932  32.848 -1885.153125 -1896.716234 -1907.385142 -1757.397940
35734    gdb_35735               C#CC1CCC2(CO2)C1       4.07076    0.994080    0.882530   1.7627   81.66 -0.2565  0.0527  0.3092  1331.0216  0.158790 -385.852094 -385.843612 -385.842668 -385.885754  32.736 -1889.184243 -1900.749234 -1911.418142 -1761.051298
35735    gdb_35736               C#CC1COC2(CC2)C1       4.21337    1.010130    0.917730   0.8598   82.09 -0.2354  0.0489  0.2843  1308.9551  0.158836 -385.846348 -385.837864 -385.836920 -385.880147  32.811 -1885.578576 -1897.142312 -1907.811220 -1757.532855
35736    gdb_35737               C#CC1OCC2(CC2)O1       2.88538    1.423130    1.196610   1.4805   73.08 -0.2475  0.0328  0.2802  1078.6407  0.134597 -421.765639 -421.757357 -421.756413 -421.799577  31.105 -1698.599720 -1708.512479 -1717.995395 -1583.756160
35737    gdb_35738               N#CC1CC2(CC2)CN1       3.81426    1.035330    0.931840   4.2387   79.94 -0.2503  0.0210  0.2713  1286.9843  0.161569 -382.069349 -382.061108 -382.060164 -382.103488  31.389 -1864.638601 -1876.354194 -1887.023102 -1736.446042
35738    gdb_35739               N#CC1CC2(CC2)CO1       2.78473    1.373930    1.161550   4.1880   75.26 -0.2730  0.0213  0.2943  1109.0193  0.148602 -401.949582 -401.941418 -401.940474 -401.982987  30.573 -1801.754669 -1812.630028 -1822.705940 -1679.839083
35739    gdb_35740               N#CC1CC2(CN2)CN1       2.91916    1.300700    1.147290   3.7847   75.37 -0.2475  0.0274  0.2749  1121.6812  0.150196 -398.112586 -398.104501 -398.103557 -398.146126  30.526 -1743.166036 -1754.090340 -1764.166252 -1620.974974
35740    gdb_35741               N#CC1CC2(CN2)CO1       2.83097    1.376630    1.169920   4.8494   71.74 -0.2616  0.0165  0.2781  1087.1457  0.137296 -417.989722 -417.981717 -417.980773 -418.023073  29.695 -1678.338709 -1688.424661 -1697.907577 -1562.766611
35741    gdb_35742               N#CC1CC2(CO2)CN1       3.06136    1.263130    1.135640   4.3418   71.88 -0.2538  0.0249  0.2787  1115.0004  0.137328 -417.995935 -417.987959 -417.987014 -418.029305  29.826 -1682.237422 -1692.341572 -1701.823861 -1566.677247
35742    gdb_35743               N#CC1CC2(CO2)CO1       3.00399    1.313630    1.155250   5.0108   68.19 -0.2812  0.0126  0.2938  1085.2934  0.124465 -437.872291 -437.864408 -437.863464 -437.905575  28.995 -1616.920638 -1626.194594 -1635.084514 -1508.044062
35743    gdb_35744               N#CC1CCC2(CC2)C1       3.94911    0.994410    0.880100   4.2633   83.69 -0.2806  0.0386  0.3192  1345.1058  0.172838 -366.034899 -366.026472 -366.025528 -366.068824  32.140 -1991.625087 -2004.113144 -2015.375048 -1856.920868
35744    gdb_35745               N#CC1CCC2(CC2)N1       3.55126    1.129110    1.034420   3.2922   79.75 -0.2315  0.0274  0.2589  1211.2847  0.161194 -382.073252 -382.065003 -382.064059 -382.107039  31.668 -1867.087769 -1878.798342 -1889.467250 -1738.674327
35745    gdb_35746               N#CC1CCC2(CC2)O1       3.26793    1.219710    1.098510   4.0882   75.99 -0.2495  0.0206  0.2702  1156.7775  0.148203 -401.952828 -401.944688 -401.943744 -401.986755  30.832 -1803.791563 -1814.681982 -1824.757894 -1682.203537
35746    gdb_35747               N#CC1CCC2(CN2)C1       3.97798    0.998280    0.889200   5.0376   80.04 -0.2534  0.0347  0.2881  1317.5737  0.161538 -382.076176 -382.067976 -382.067032 -382.109986  31.241 -1868.922605 -1880.663926 -1891.332834 -1740.523596
35747    gdb_35748               N#CC1CCC2(CO2)C1       4.04746    1.001280    0.889180   4.4601   76.29 -0.2736  0.0327  0.3063  1297.0982  0.148662 -401.960178 -401.952081 -401.951136 -401.993635  30.583 -1808.403754 -1819.321156 -1829.396440 -1686.520799
35748    gdb_35749               N#CC1COC2(CC2)C1       3.96129    1.044040    0.951740   3.1398   76.58 -0.2546  0.0293  0.2839  1254.9752  0.148702 -401.953955 -401.945853 -401.944909 -401.987862  30.648 -1804.498766 -1815.413030 -1825.488942 -1682.898189
35749    gdb_35750               N#CC1OCC2(CC2)O1       2.85769    1.461390    1.211950   3.7154   68.27 -0.2721  0.0137  0.2858  1046.0393  0.124268 -437.871150 -437.863238 -437.862294 -437.904330  29.166 -1616.204650 -1625.460408 -1634.350328 -1507.262813
35750    gdb_35751                 C#CC1CCC2CC1C2       2.89771    1.419450    1.267360   0.7195   86.75 -0.2549  0.0538  0.3087  1099.7447  0.185161 -349.922477 -349.914665 -349.913721 -349.954461  32.166 -2069.683442 -2083.446597 -2095.301497 -1927.383853
35751    gdb_35752                 C#CC1CCC2CC1O2       3.02575    1.448940    1.295400   2.0890   79.72 -0.2376  0.0537  0.2913  1054.1352  0.160860 -385.847662 -385.840017 -385.839073 -385.879612  30.804 -1886.403123 -1898.493339 -1909.162247 -1757.197137
35752    gdb_35753                 C#CC1COC2CC1C2       3.33222    1.341300    1.168640   1.1234   80.39 -0.2419  0.0471  0.2890  1099.9461  0.160763 -385.839907 -385.832282 -385.831338 -385.871799  30.896 -1881.536791 -1893.639557 -1904.308465 -1752.294410
35753    gdb_35754                 C#CC1COC2CN1C2       3.41250    1.390030    1.204820   0.4046   77.09 -0.2182  0.0340  0.2522  1059.7535  0.148869 -401.863719 -401.856221 -401.855276 -401.895507  30.101 -1747.874864 -1759.168143 -1769.243428 -1624.944596
35754    gdb_35755                 C#CC1NCC2CC1O2       3.10103    1.477930    1.321850   2.6293   76.24 -0.2166  0.0419  0.2585  1022.7927  0.149336 -401.881449 -401.873907 -401.872963 -401.913301  30.292 -1759.000598 -1770.266267 -1780.342179 -1636.110491
35755    gdb_35756                 C#CC1OCC2CC1C2       3.04273    1.471520    1.318820   1.4973   80.11 -0.2544  0.0370  0.2914  1040.2514  0.160704 -385.840371 -385.832751 -385.831807 -385.872314  30.696 -1881.827955 -1893.933859 -1904.602767 -1752.617577
35756    gdb_35757                 C#CC1OCC2CC1O2       3.17055    1.505530    1.353800   1.4898   73.03 -0.2406  0.0364  0.2770   993.3437  0.136508 -421.762741 -421.755335 -421.754391 -421.794536  29.281 -1696.781198 -1707.243656 -1716.726572 -1580.592887
35757    gdb_35758                 N#CC1CCC2CC1C2       2.90131    1.434900    1.277590   4.1187   81.39 -0.2942  0.0354  0.3296  1071.0057  0.174964 -366.032003 -366.024551 -366.023607 -366.063831  30.054 -1989.807821 -2002.907699 -2014.169603 -1853.787715
35758    gdb_35759                 N#CC1CCC2CC1O2       3.03429    1.464370    1.305070   5.3616   74.45 -0.2575  0.0350  0.2925  1025.9083  0.150696 -401.956385 -401.949121 -401.948176 -401.988135  28.671 -1806.023613 -1817.463729 -1827.539014 -1683.069499
35759    gdb_35760                 N#CC1CCC2CN1C2       3.00372    1.466390    1.295390   4.6134   78.04 -0.2283  0.0255  0.2538  1041.1827  0.162881 -382.055890 -382.048484 -382.047540 -382.087817  29.396 -1856.192957 -1868.432520 -1879.101428 -1726.612349
35760    gdb_35761                 N#CC1CNC2CN1C2       3.37130    1.379950    1.192010   4.8760   75.33 -0.2186  0.0195  0.2382  1058.7710  0.151530 -398.092456 -398.085210 -398.084266 -398.124114  28.872 -1730.534280 -1741.985064 -1752.060976 -1607.162246
35761    gdb_35762                 N#CC1COC2CC1C2       3.33309    1.349970    1.173680   3.4134   75.09 -0.2585  0.0270  0.2855  1072.3307  0.150541 -401.947690 -401.940429 -401.939485 -401.979408  28.798 -1800.567422 -1812.009421 -1822.085333 -1677.593228
35762    gdb_35763                 N#CC1COC2CN1C2       3.41516    1.399070    1.210000   3.8032   71.75 -0.2375  0.0130  0.2505  1032.8343  0.138595 -417.970328 -417.963184 -417.962240 -418.001952  28.050 -1666.168799 -1676.795037 -1686.277953 -1549.512994
35763    gdb_35764                 N#CC1NCC2CC1C2       2.98633    1.456220    1.295050   4.9160   77.87 -0.2399  0.0247  0.2646  1043.1451  0.163262 -382.067368 -382.059925 -382.058981 -382.099251  29.739 -1863.395506 -1875.611851 -1886.280759 -1733.787287
35764    gdb_35765                 N#CC1NCC2CC1N2       3.06832    1.468220    1.305570   6.1424   74.74 -0.2293  0.0277  0.2569  1021.5774  0.151858 -398.104114 -398.096800 -398.095856 -398.135876  29.063 -1737.849780 -1749.257894 -1759.333806 -1614.543006
35765    gdb_35766                 N#CC1NCC2CC1O2       3.12021    1.487550    1.326300   6.0725   70.99 -0.2351  0.0233  0.2584   997.3517  0.138944 -417.989664 -417.982420 -417.981476 -418.021416  28.378 -1678.302313 -1688.865800 -1698.348716 -1561.726829
35766    gdb_35767                 N#CC1OCC2CC1C2       3.04960    1.485150    1.327850   4.2490   74.83 -0.2787  0.0173  0.2959  1013.2386  0.150419 -401.947734 -401.940452 -401.939508 -401.979525  28.679 -1800.595032 -1812.023854 -1822.099766 -1677.666647
35767    gdb_35768                 N#CC1OCC2CC1N2       3.13265    1.498860    1.340690   5.4607   71.66 -0.2456  0.0208  0.2664   991.0030  0.139039 -417.984315 -417.977171 -417.976227 -418.015963  27.991 -1674.945768 -1685.572005 -1695.054921 -1558.305022
35768    gdb_35769                 N#CC1OCC2CC1O2       3.18225    1.520400    1.363620   5.0264   67.86 -0.2604  0.0157  0.2760   966.3905  0.126207 -437.869199 -437.862144 -437.861200 -437.900812  27.262 -1614.980380 -1624.773913 -1633.663833 -1505.055236
35769    gdb_35770                 C#CC1CC2CC2CO1       3.74158    1.181760    1.004550   1.6010   81.29 -0.2489  0.0372  0.2861  1207.0668  0.160147 -385.843890 -385.835875 -385.834931 -385.876362  31.746 -1884.036159 -1895.894197 -1906.563105 -1755.157733
35770    gdb_35771                 C#CC1CC2NC2CO1       3.83840    1.184640    0.999860   2.8818   78.12 -0.2463  0.0386  0.2849  1188.9578  0.148648 -401.885022 -401.877144 -401.876200 -401.917377  30.945 -1761.242688 -1772.297514 -1782.373426 -1638.668217
35771    gdb_35772                 C#CC1CC2OC2CO1       3.87349    1.193090    1.006350   2.4423   74.22 -0.2587  0.0319  0.2906  1165.1571  0.135776 -421.769292 -421.761499 -421.760555 -421.801618  30.189 -1700.892010 -1711.111621 -1720.594537 -1585.036906
35772    gdb_35773                 C#CC1CCC2CC2C1       3.54261    1.127460    0.952200   0.8107   87.84 -0.2519  0.0603  0.3122  1282.2575  0.184259 -349.927632 -349.919303 -349.918359 -349.960349  33.427 -2072.918251 -2086.356983 -2098.211883 -1931.078626
35773    gdb_35774                 C#CC1CCC2CC2O1       3.67776    1.191190    0.993570   1.6959   81.44 -0.2433  0.0394  0.2828  1213.0094  0.159560 -385.842227 -385.834099 -385.833155 -385.874809  32.098 -1882.992612 -1894.779741 -1905.448649 -1754.183212
35774    gdb_35775                 C#CC1CCC2OC2C1       3.62741    1.151780    0.972380   1.6728   80.68 -0.2569  0.0545  0.3115  1226.4321  0.160207 -385.857799 -385.849748 -385.848804 -385.890306  31.757 -1892.764182 -1904.599629 -1915.268537 -1763.907719
35775    gdb_35776                 C#CC1CN2CC2CO1       3.77914    1.215650    1.030500   0.5127   78.36 -0.2241  0.0284  0.2525  1166.7298  0.148281 -401.875926 -401.868031 -401.867087 -401.908376  30.834 -1755.534866 -1766.579025 -1776.654937 -1633.020009
35776    gdb_35777                 C#CC1COC2CC2C1       3.69737    1.160100    0.984270   1.1175   80.63 -0.2299  0.0509  0.2808  1218.9738  0.160096 -385.841276 -385.833183 -385.832239 -385.873834  32.010 -1882.395851 -1894.204942 -1904.873851 -1753.571390
35777    gdb_35778                 C#CC1COC2CC2N1       3.72596    1.204760    1.017180   1.0357   77.39 -0.2126  0.0393  0.2519  1174.9180  0.148296 -401.877658 -401.869610 -401.868666 -401.910180  31.650 -1756.621712 -1767.569861 -1777.645773 -1634.152035
35778    gdb_35779                 C#CC1COC2CC2O1       3.86395    1.220390    1.022010   0.3506   74.43 -0.2335  0.0270  0.2605  1154.0893  0.135304 -421.753814 -421.745907 -421.744963 -421.786246  30.686 -1691.179426 -1701.327501 -1710.810417 -1575.390837
35779    gdb_35780                 C#CC1OCC2CC2O1       3.89997    1.247160    1.046450   1.9590   74.36 -0.2557  0.0343  0.2900  1140.5061  0.135746 -421.763853 -421.756104 -421.755160 -421.796087  30.244 -1697.478988 -1707.726210 -1717.209126 -1581.566153
35780    gdb_35781                 N#CC1CC2CC2CN1       3.62495    1.161680    0.981860   4.6728   79.04 -0.2418  0.0275  0.2692  1212.8969  0.162594 -382.071977 -382.064131 -382.063187 -382.104430  30.744 -1866.287695 -1878.251154 -1888.920062 -1737.037156
35781    gdb_35782                 N#CC1CC2CC2CO1       3.74455    1.186740    1.006830   4.9067   75.93 -0.2724  0.0159  0.2884  1178.8856  0.149884 -401.950322 -401.942660 -401.941716 -401.982621  29.702 -1802.219026 -1813.409394 -1823.485306 -1679.609415
35782    gdb_35783                 N#CC1CC2NC2CN1       2.45093    1.549040    1.442010   4.4407   74.79 -0.2436  0.0356  0.2792  1010.0646  0.151565 -398.114512 -398.106864 -398.105920 -398.146673  29.686 -1744.374619 -1755.573144 -1765.649056 -1621.318221
35783    gdb_35784                 N#CC1CC2NC2CO1       3.83775    1.190670    1.003280   6.0036   72.77 -0.2612  0.0173  0.2785  1159.9715  0.138370 -417.991385 -417.983860 -417.982916 -418.023566  28.903 -1679.382256 -1689.769413 -1699.252329 -1563.075973
35784    gdb_35785                 N#CC1CC2OC2CN1       3.71441    1.188800    1.004430   4.4347   71.90 -0.2515  0.0218  0.2733  1157.0144  0.138608 -418.000792 -417.993239 -417.992295 -418.033010  29.001 -1685.285234 -1695.654820 -1705.137736 -1569.002168
35785    gdb_35786                 N#CC1CC2OC2CO1       3.87367    1.198820    1.009510   4.8466   68.94 -0.2823  0.0099  0.2922  1136.6326  0.125476 -437.874765 -437.867320 -437.866376 -437.906921  28.167 -1618.473095 -1628.021900 -1636.911820 -1508.888689
35786    gdb_35787                 N#CC1CCC2CC2C1       3.54292    1.132230    0.954590   4.2999   82.42 -0.2794  0.0411  0.3205  1252.7750  0.174117 -366.036744 -366.028785 -366.027841 -366.069290  31.295 -1992.782841 -2005.564572 -2016.826476 -1857.213287
35787    gdb_35788                 N#CC1CCC2CC2N1       3.58369    1.175120    0.983990   4.3791   79.11 -0.2333  0.0286  0.2619  1209.8384  0.162374 -382.072375 -382.064480 -382.063536 -382.104826  30.939 -1866.537443 -1878.470154 -1889.139062 -1737.285649
35788    gdb_35789                 N#CC1CCC2CC2O1       3.67425    1.197360    0.997480   4.9434   76.03 -0.2638  0.0185  0.2822  1183.7591  0.149308 -401.948696 -401.940929 -401.939985 -401.981093  30.040 -1801.198696 -1812.323176 -1822.399088 -1678.650581
35789    gdb_35790                 N#CC1CCC2CN2C1       3.58353    1.166070    0.978800   3.9485   79.46 -0.2350  0.0345  0.2695  1211.5275  0.162205 -382.068573 -382.060722 -382.059778 -382.101082  30.447 -1864.151654 -1876.111975 -1886.780884 -1734.936256
35790    gdb_35791                 N#CC1CCC2NC2C1       3.58970    1.149170    0.968860   5.2576   79.20 -0.2570  0.0418  0.2987  1220.9629  0.162875 -382.081861 -382.074086 -382.073142 -382.114242  30.392 -1872.489994 -1884.498006 -1895.166914 -1743.194274
35791    gdb_35792                 N#CC1CCC2OC2C1       3.62477    1.157770    0.975910   4.1980   75.34 -0.2772  0.0347  0.3119  1196.5883  0.150037 -401.966105 -401.958423 -401.957479 -401.998434  29.639 -1812.123000 -1823.300818 -1833.376730 -1689.532214
35792    gdb_35793                 N#CC1CCN2CC2C1       3.73647    1.133060    0.964240   3.0245   79.29 -0.2370  0.0357  0.2727  1222.9261  0.162223 -382.069057 -382.061230 -382.060285 -382.101504  30.438 -1864.455368 -1876.430750 -1887.099031 -1735.201064
35793    gdb_35794                 N#CC1CN2CC2CN1       3.66573    1.195700    1.006710   4.0105   76.15 -0.2308  0.0190  0.2499  1172.4479  0.150679 -398.103272 -398.095546 -398.094602 -398.135680  29.856 -1737.321417 -1748.470997 -1758.546909 -1614.420015
35794    gdb_35795                 N#CC1CN2CC2CO1       3.77992    1.221170    1.033800   4.0331   73.06 -0.2417  0.0062  0.2479  1138.6260  0.137960 -417.981233 -417.973679 -417.972735 -418.013530  28.823 -1673.011785 -1683.380744 -1692.863660 -1556.778293
35795    gdb_35796                 N#CC1CNC2CC2N1       3.64662    1.196500    1.006150   3.8259   76.02 -0.2148  0.0239  0.2387  1173.1745  0.150930 -398.106565 -398.098778 -398.097834 -398.138921  30.465 -1739.387805 -1750.499106 -1760.575018 -1616.453771
35796    gdb_35797                 N#CC1CNC2CC2O1       3.75606    1.215640    1.016200   4.6426   72.94 -0.2277  0.0133  0.2410  1149.5945  0.137879 -417.981873 -417.974224 -417.973280 -418.014145  29.539 -1673.413391 -1683.722736 -1693.205652 -1557.164211
35797    gdb_35798                 N#CC1COC2CC2C1       3.69742    1.165390    0.987190   3.7374   75.34 -0.2473  0.0303  0.2777  1189.8061  0.149898 -401.948979 -401.941258 -401.940314 -401.981342  29.903 -1801.376281 -1812.529626 -1822.605538 -1678.806831
35798    gdb_35799                 N#CC1COC2CC2N1       3.74336    1.208130    1.017490   3.4519   72.14 -0.2313  0.0177  0.2490  1148.0071  0.137979 -417.983620 -417.975922 -417.974978 -418.015971  29.616 -1674.509649 -1684.788246 -1694.271162 -1558.310042
35799    gdb_35800                 N#CC1COC2CC2O1       3.85728    1.227310    1.026870   3.8621   69.12 -0.2522  0.0047  0.2569  1124.9533  0.124939 -437.858539 -437.850980 -437.850036 -437.890797  28.684 -1608.291134 -1617.768403 -1626.658323 -1498.770734
35800    gdb_35801                 N#CC1OCC2CC2O1       3.89876    1.253280    1.050190   5.5633   69.06 -0.2762  0.0128  0.2890  1112.6778  0.125365 -437.867963 -437.860548 -437.859604 -437.900032  28.284 -1614.204779 -1623.772409 -1632.662329 -1504.565779
35801    gdb_35802                 C#CC1CCC2CCC12       2.87680    1.395050    1.098910   0.7997   87.24 -0.2530  0.0583  0.3112  1166.9875  0.184185 -349.929816 -349.921629 -349.920685 -349.962536  32.755 -2074.288730 -2087.816569 -2099.671469 -1932.450989
35802    gdb_35803                 C#CC1CCC2COC12       3.01934    1.424790    1.125620   2.2604   80.56 -0.2426  0.0555  0.2981  1116.8189  0.160416 -385.852966 -385.845057 -385.844113 -385.885426  30.980 -1889.731431 -1901.655984 -1912.324892 -1760.845475
35803    gdb_35804                 C#CC1CCC2OCC12       2.99460    1.416160    1.125640   1.4913   80.07 -0.2464  0.0519  0.2983  1112.7681  0.160407 -385.854576 -385.846675 -385.845731 -385.887006  31.023 -1890.741720 -1902.671294 -1913.340202 -1761.836939
35804    gdb_35805                 C#CC1COC2CCC12       2.95841    1.430480    1.128690   1.0198   79.93 -0.2464  0.0495  0.2959  1111.6862  0.160148 -385.851436 -385.843443 -385.842498 -385.884271  31.222 -1888.771342 -1900.643185 -1911.311465 -1760.120702
35805    gdb_35806                 C#CC1COC2COC12       3.10039    1.463560    1.155730   0.9168   73.30 -0.2486  0.0459  0.2945  1061.9508  0.136435 -421.772499 -421.764831 -421.763886 -421.804841  29.423 -1702.904431 -1713.202481 -1722.684770 -1587.059367
35806    gdb_35807                 C#CC1OCC2CCC12       2.95607    1.461060    1.144240   1.6931   80.56 -0.2531  0.0361  0.2891  1106.2791  0.159980 -385.847518 -385.839500 -385.838556 -385.880618  31.089 -1886.312762 -1898.168917 -1908.837825 -1757.828412
35807    gdb_35808                 C#CC1OCC2COC12       2.51796    1.731290    1.295490   1.7638   72.17 -0.2556  0.0319  0.2876  1004.8444  0.136405 -421.762872 -421.755115 -421.754171 -421.795880  29.278 -1696.863402 -1707.105604 -1716.588520 -1581.436259
35808    gdb_35809                 C#CC1OCC2OCC12       2.48443    1.720580    1.302730   1.4596   72.09 -0.2533  0.0289  0.2822  1003.3797  0.136438 -421.763742 -421.756029 -421.755085 -421.796521  29.280 -1697.409335 -1707.679147 -1717.162063 -1581.838492
35809    gdb_35810                 N#CC1CCC2CCC12       2.87171    1.409780    1.107400   4.2488   81.83 -0.2974  0.0394  0.3368  1137.2570  0.174062 -366.039073 -366.031259 -366.030315 -366.071629  30.603 -1994.244310 -2007.117029 -2018.378933 -1858.681030
35810    gdb_35811                 N#CC1CCC2CCN12       3.00409    1.447860    1.127830   4.3914   78.58 -0.2311  0.0246  0.2558  1102.7660  0.162123 -382.072129 -382.064368 -382.063424 -382.104685  29.872 -1866.383076 -1878.399873 -1889.068781 -1737.197171
35811    gdb_35812                 N#CC1CCC2COC12       3.01882    1.439280    1.134880   5.6550   75.21 -0.2638  0.0353  0.2991  1087.1044  0.150279 -401.961314 -401.953788 -401.952843 -401.993581  28.841 -1809.116605 -1820.392314 -1830.467598 -1686.486913
35812    gdb_35813                 N#CC1CCC2OCC12       2.99181    1.430800    1.134510   3.7799   74.80 -0.2603  0.0321  0.2924  1083.4405  0.150238 -401.962740 -401.955214 -401.954269 -401.994988  28.892 -1810.011432 -1821.287142 -1831.362426 -1687.369818
35813    gdb_35814                 N#CC1CCN2CCC12       2.85975    1.483920    1.146880   3.1718   78.70 -0.2276  0.0342  0.2618  1092.1384  0.162544 -382.074136 -382.066482 -382.065538 -382.106581  29.648 -1867.642487 -1879.726427 -1890.395335 -1738.386928
35814    gdb_35815                 N#CC1CNC2CNC12       3.07546    1.421270    1.124750   4.8791   75.85 -0.2328  0.0404  0.2731  1088.0265  0.151502 -398.119937 -398.112358 -398.111414 -398.152175  29.370 -1747.778855 -1759.020679 -1769.096591 -1624.770776
35815    gdb_35816                 N#CC1CNC2COC12       3.04367    1.466550    1.152670   5.4695   71.96 -0.2507  0.0323  0.2831  1056.3128  0.139018 -418.000493 -417.993086 -417.992142 -418.032671  28.245 -1685.097608 -1695.558811 -1705.041727 -1568.789443
35816    gdb_35817                 N#CC1COC2CCC12       2.95450    1.446320    1.137950   3.1294   74.71 -0.2660  0.0296  0.2956  1082.1449  0.149974 -401.959257 -401.951643 -401.950699 -401.991874  29.102 -1807.825819 -1819.046307 -1829.122219 -1685.415755
35817    gdb_35818                 N#CC1COC2CNC12       3.13728    1.434110    1.138850   4.0386   72.00 -0.2434  0.0332  0.2766  1063.2318  0.138725 -417.999604 -417.992147 -417.991203 -418.031789  28.431 -1684.539753 -1694.969580 -1704.452496 -1568.235980
35818    gdb_35819                 N#CC1COC2COC12       3.10069    1.479550    1.166100   4.2691   68.16 -0.2724  0.0246  0.2970  1032.3482  0.126222 -437.879383 -437.872092 -437.871148 -437.911521  27.322 -1621.370932 -1631.016373 -1639.906293 -1511.775230
35819    gdb_35820                 N#CC1NCC2CCC12       2.61443    1.560770    1.187250   4.9112   77.87 -0.2492  0.0217  0.2708  1080.2854  0.162681 -382.070175 -382.062415 -382.061471 -382.102978  30.017 -1865.156923 -1877.174348 -1887.843256 -1736.126013
35820    gdb_35821                 N#CC1NCC2CNC12       2.72508    1.565630    1.187110   5.8541   75.03 -0.2360  0.0283  0.2643  1059.9401  0.151322 -398.109760 -398.102111 -398.101167 -398.142343  29.347 -1741.392696 -1752.590594 -1762.666506 -1618.601107
35821    gdb_35822                 N#CC1NCC2COC12       2.47494    1.744200    1.291220   5.9107   70.65 -0.2522  0.0190  0.2713  1000.9679  0.138788 -417.989549 -417.982016 -417.981072 -418.022388  28.248 -1678.230150 -1688.612286 -1698.095202 -1562.336768
35822    gdb_35823                 N#CC1NCC2OCC12       2.47302    1.707660    1.278600   5.1510   70.49 -0.2502  0.0137  0.2640  1006.2229  0.138818 -417.990017 -417.982510 -417.981566 -418.022718  28.255 -1678.523824 -1688.922276 -1698.405192 -1562.543846
35823    gdb_35824                 N#CC1OCC2CCC12       2.30667    1.805440    1.335630   3.9906   73.74 -0.2800  0.0157  0.2957  1006.9766  0.149924 -401.950437 -401.942761 -401.941817 -401.983389  29.024 -1802.291189 -1813.472772 -1823.548684 -1680.091342
35824    gdb_35825                 N#CC1OCC2CNC12       2.78800    1.580250    1.209070   5.3493   71.55 -0.2457  0.0205  0.2662  1033.4416  0.138645 -417.990206 -417.982692 -417.981747 -418.022739  28.327 -1678.642423 -1689.036482 -1698.518771 -1562.557023
35825    gdb_35826                 N#CC1OCC2COC12       2.53829    1.751660    1.308180   4.9857   67.14 -0.2734  0.0112  0.2847   977.6124  0.126066 -437.869466 -437.862046 -437.861101 -437.902291  27.299 -1615.147925 -1624.712417 -1633.601710 -1505.983322
35826    gdb_35827                 N#CC1OCC2OCC12       2.49320    1.748570    1.312930   4.1676   67.07 -0.2686  0.0082  0.2768   976.6834  0.126047 -437.869850 -437.862435 -437.861490 -437.902576  27.306 -1615.388889 -1624.956518 -1633.845811 -1506.162162
35827    gdb_35828                 C#CC1=CCCC1C#N       2.07529    1.604220    1.023740   4.0754   84.13 -0.2456 -0.0365  0.2091  1161.5915  0.124511 -363.612966 -363.604638 -363.603694 -363.646289  30.850 -1727.543572 -1736.539541 -1745.429461 -1619.203516
35828    gdb_35829                 C#CC1=CCNC1C#N       2.06242    1.679100    1.014430   4.9543   80.48 -0.2457 -0.0396  0.2061  1139.5621  0.112729 -379.646935 -379.638495 -379.637550 -379.681473  30.502 -1600.255254 -1608.291762 -1616.588058 -1499.054995
35829    gdb_35830                 C#CC1=CCOC1C#N       2.12224    1.670480    1.028050   4.3367   77.02 -0.2565 -0.0480  0.2085  1114.4576  0.100048 -399.525504 -399.517359 -399.516415 -399.558768  29.399 -1536.327147 -1543.660217 -1551.364145 -1441.065006
35830    gdb_35831                 C#CC1CCC=C1C#C       1.97680    1.707110    0.960200   1.0349   89.39 -0.2301 -0.0206  0.2095  1207.4983  0.134560 -347.505097 -347.496381 -347.495437 -347.538515  33.105 -1808.458975 -1818.100651 -1827.583567 -1693.801158
35831    gdb_35832                 C#CC1CCC=C1C#N       1.96519    1.727160    0.964280   4.6032   83.03 -0.2647 -0.0452  0.2195  1182.0038  0.124467 -363.610230 -363.601908 -363.600963 -363.643488  30.855 -1725.826708 -1734.826442 -1743.715734 -1617.445863
35832    gdb_35833                 C#CC1NCC=C1C#N       2.07815    1.644830    1.033430   3.9513   79.27 -0.2558 -0.0498  0.2060  1131.5467  0.113104 -379.643519 -379.635273 -379.634329 -379.676876  30.212 -1598.111683 -1606.269928 -1614.566852 -1496.170336
35833    gdb_35834                 C#CC1OCC=C1C#C       2.08911    1.670750    1.020420   1.4799   82.12 -0.2400 -0.0314  0.2086  1141.0457  0.110301 -383.419665 -383.411143 -383.410199 -383.453188  31.481 -1618.516393 -1626.502073 -1634.798997 -1517.039403
35834    gdb_35835                 C#CC1OCC=C1C#N       2.08861    1.679420    1.024710   3.2720   75.96 -0.2707 -0.0571  0.2136  1115.6708  0.100105 -399.522980 -399.514839 -399.513895 -399.556342  29.282 -1534.743314 -1542.078895 -1549.782823 -1439.542669
35835    gdb_35836                 N#CC1CCC=C1C#N       2.08099    1.602060    1.025760   6.1010   77.62 -0.2846 -0.0622  0.2224  1138.1687  0.114307 -379.715741 -379.707796 -379.706852 -379.748837  28.707 -1643.431638 -1651.778763 -1660.075687 -1541.326511
35836    gdb_35837                 N#CC1NCC=C1C#N       2.08042    1.659200    1.026780   6.4409   74.12 -0.2723 -0.0663  0.2060  1112.9252  0.102607 -395.748692 -395.740718 -395.739773 -395.782145  28.319 -1515.504516 -1522.944263 -1530.647563 -1420.000784
35837    gdb_35838                 N#CC1OCC=C1C#N       2.12703    1.665280    1.030470   5.4037   70.80 -0.2914 -0.0749  0.2164  1091.9109  0.089748 -415.626162 -415.618383 -415.617439 -415.659244  27.304 -1450.886777 -1457.560335 -1464.671267 -1361.887803
35838    gdb_35839                 C#CC1CCC=CC=C1       3.31260    1.179920    0.904210   0.7976   90.87 -0.2183 -0.0262  0.1921  1282.4847  0.160120 -348.733065 -348.724673 -348.723729 -348.766400  32.630 -1951.168327 -1962.790421 -1973.459329 -1823.087465
35839    gdb_35840                 C#CC1OCC=CC=C1       3.41965    1.262000    0.962130   1.3751   84.23 -0.2249 -0.0345  0.1904  1197.4146  0.135594 -384.646152 -384.638086 -384.637142 -384.678830  31.138 -1760.296404 -1770.345334 -1779.828250 -1644.918207
35840    gdb_35841                 N#CC1CCC=CC=C1       3.29815    1.188460    0.908840   4.1831   85.33 -0.2337 -0.0413  0.1925  1251.3755  0.149939 -364.841730 -364.833716 -364.832772 -364.874828  30.508 -1870.752421 -1881.722533 -1891.798445 -1748.900213
35841    gdb_35842                 N#CC1NCC=CC=C1       3.35354    1.241100    0.941170   3.8949   82.18 -0.2306 -0.0413  0.1894  1203.0897  0.138043 -380.873521 -380.865623 -380.864679 -380.906297  30.044 -1742.097388 -1752.251112 -1761.734028 -1626.420497
35842    gdb_35843                 N#CC1OCC=CC=C1       3.40673    1.271290    0.966950   4.8154   78.71 -0.2418 -0.0510  0.1908  1167.7798  0.125317 -400.752381 -400.744674 -400.743730 -400.784872  29.083 -1678.351887 -1687.736911 -1696.626831 -1569.233719
35843    gdb_35844                  C#CC1CCC=CCC1       3.14265    1.132850    0.886820   0.5926   90.01 -0.2399  0.0168  0.2567  1335.4885  0.183521 -349.936753 -349.927943 -349.926998 -349.970156  34.422 -2078.641760 -2091.778661 -2103.632934 -1937.232607
35844    gdb_35845                  C#CC1CCC=CCO1       3.22796    1.200680    0.913910   1.5118   83.86 -0.2467  0.0152  0.2618  1272.0078  0.159056 -385.850891 -385.842266 -385.841322 -385.884527  32.881 -1888.429350 -1899.904607 -1910.573515 -1760.281344
35845    gdb_35846                  C#CC1CCN=COC1       3.40816    1.172670    0.914380   1.5621   79.33 -0.2469  0.0101  0.2570  1245.1128  0.148206 -401.917997 -401.909521 -401.908577 -401.951445  31.782 -1781.934797 -1792.614373 -1802.690285 -1660.046194
35846    gdb_35847                  C#CC1OCC=CCO1       3.33113    1.277420    0.961190   2.3103   77.13 -0.2526  0.0103  0.2629  1195.6389  0.135010 -421.772296 -421.764006 -421.763062 -421.805396  31.192 -1702.777047 -1712.684787 -1722.167703 -1587.407635
35847    gdb_35848                  N#CC1CCC=CCC1       3.13857    1.138200    0.888250   4.0832   84.54 -0.2531  0.0037  0.2568  1306.4526  0.173354 -366.045900 -366.037450 -366.036505 -366.079165  32.305 -1998.528314 -2011.001938 -2022.263214 -1863.409938
35848    gdb_35849                  N#CC1CCC=CCN1       3.20203    1.167830    0.901130   4.5795   81.39 -0.2370 -0.0019  0.2351  1274.0621  0.161745 -382.080661 -382.072259 -382.071315 -382.114136  31.832 -1871.736983 -1883.351547 -1894.020455 -1743.127758
35849    gdb_35850                  N#CC1CCC=CCO1       3.21672    1.208040    0.917190   4.7563   78.51 -0.2604  0.0009  0.2613  1242.7931  0.148798 -401.957804 -401.949534 -401.948590 -401.991246  30.835 -1806.914048 -1817.722891 -1827.798803 -1685.021680
35850    gdb_35851                  N#CC1CCN=COC1       3.40388    1.177970    0.916550   2.0378   74.12 -0.2616 -0.0044  0.2572  1216.3044  0.137913 -418.024851 -418.016730 -418.015786 -418.058115  29.737 -1700.382473 -1710.395634 -1719.878550 -1584.755782
35851    gdb_35852                  N#CC1OCC=CCO1       3.32135    1.285330    0.964650   5.6594   71.86 -0.2683 -0.0045  0.2638  1167.6025  0.124689 -437.877275 -437.869325 -437.868381 -437.910202  29.204 -1620.048143 -1629.280055 -1638.169975 -1510.947546
35852    gdb_35853                 C#CC1CCCC11CC1       2.06485    1.698100    1.166120   0.6776   87.41 -0.2545  0.0527  0.3073  1152.4741  0.183024 -349.924384 -349.915704 -349.914760 -349.958327  34.169 -2070.880101 -2084.098579 -2095.953479 -1929.809803
35853    gdb_35854                 C#CC1CCCC11CO1       2.16590    1.656340    1.186990   1.3822   79.93 -0.2518  0.0442  0.2960  1109.2758  0.158922 -385.851205 -385.842714 -385.841770 -385.884921  32.629 -1888.626387 -1900.185731 -1910.854639 -1760.528583
35854    gdb_35855                 C#CC1CCOC11CC1       2.37285    1.646990    1.109100   1.0987   80.88 -0.2342  0.0465  0.2807  1123.0612  0.158777 -385.846158 -385.837558 -385.836613 -385.879787  32.857 -1885.459350 -1896.950294 -1907.618575 -1757.306952
35855    gdb_35856                 C#CC1COCC11CC1       2.10664    1.726840    1.173100   1.4970   80.60 -0.2461  0.0481  0.2942  1110.8679  0.159053 -385.841140 -385.832629 -385.831685 -385.875236  32.498 -1882.310509 -1893.857303 -1904.526211 -1754.451158
35856    gdb_35857                 C#CC1COCC11CN1       2.13672    1.727310    1.176290   1.7687   77.02 -0.2432  0.0397  0.2829  1088.4227  0.147881 -401.882464 -401.874139 -401.873195 -401.916055  31.593 -1759.637520 -1770.411849 -1780.487762 -1637.838651
35857    gdb_35858                 C#CC1COCC11CO1       2.22312    1.699230    1.084280   1.9213   73.39 -0.2488  0.0412  0.2901  1103.8902  0.135103 -421.767215 -421.759046 -421.758101 -421.800365  30.940 -1699.588674 -1709.572342 -1719.054630 -1584.250637
35858    gdb_35859                 C#CC1OCCC11CC1       2.11761    1.760060    1.169550   1.5866   80.25 -0.2550  0.0359  0.2909  1107.7771  0.159052 -385.841685 -385.833234 -385.832290 -385.875736  32.535 -1882.652502 -1894.236945 -1904.905853 -1754.764913
35859    gdb_35860                 C#CC1OCCC11CN1       2.20608    1.697870    1.198810   1.4341   76.63 -0.2467  0.0319  0.2785  1081.0794  0.147844 -401.882937 -401.874595 -401.873651 -401.916639  31.629 -1759.934332 -1770.697994 -1780.773906 -1638.205116
35860    gdb_35861                 C#CC1OCCC11CO1       2.22261    1.708920    1.192570   2.3746   72.73 -0.2591  0.0302  0.2893  1065.9998  0.134998 -421.766628 -421.758417 -421.757473 -421.799954  30.953 -1699.220326 -1709.177639 -1718.660555 -1583.992731
35861    gdb_35862                 C#CC1OCOC11CC1       2.30373    1.767210    1.160210   1.2723   73.42 -0.2544  0.0251  0.2795  1063.1410  0.134821 -421.765982 -421.757784 -421.756839 -421.799212  31.102 -1698.814955 -1708.780426 -1718.262714 -1583.527119
35862    gdb_35863                 N#CC1CCCC11CC1       2.07983    1.707590    1.178410   4.0101   82.14 -0.2839  0.0345  0.3184  1124.8236  0.172838 -366.033989 -366.025660 -366.024716 -366.067776  32.040 -1991.054054 -2003.603607 -2014.865511 -1856.263238
35863    gdb_35864                 N#CC1CCCC11CN1       2.10409    1.710240    1.181360   2.8076   78.71 -0.2567  0.0253  0.2821  1102.5630  0.161548 -382.075087 -382.066894 -382.065950 -382.108852  31.171 -1868.239248 -1879.984961 -1890.653869 -1739.812001
35864    gdb_35865                 N#CC1CCCC11CO1       2.14488    1.695620    1.184220   2.8217   74.91 -0.2762  0.0256  0.3018  1085.7540  0.148692 -401.959544 -401.951440 -401.950496 -401.993021  30.511 -1808.005914 -1818.918923 -1828.994835 -1686.135508
35865    gdb_35866                 N#CC1CCOC11CC1       2.34737    1.682630    1.124970   3.0014   75.56 -0.2547  0.0270  0.2817  1091.8256  0.148660 -401.953722 -401.945491 -401.944547 -401.987643  30.683 -1804.352556 -1815.185872 -1825.261784 -1682.760765
35866    gdb_35867                 N#CC1COCC11CC1       2.09203    1.771970    1.171310   4.2482   75.42 -0.2694  0.0281  0.2975  1085.9120  0.148958 -401.949399 -401.941329 -401.940385 -401.982792  30.337 -1801.639835 -1812.574179 -1822.650091 -1679.716719
35867    gdb_35868                 N#CC1COCC11CN1       2.12353    1.766840    1.175810   3.1444   71.98 -0.2638  0.0208  0.2847  1063.7886  0.137661 -417.989879 -417.981948 -417.981003 -418.023227  29.483 -1678.437228 -1688.569616 -1698.051904 -1562.863248
35868    gdb_35869                 N#CC1COCC11CO1       2.21536    1.724190    1.095450   2.3175   68.41 -0.2714  0.0203  0.2917  1075.0117  0.124809 -437.873998 -437.866178 -437.865234 -437.907027  28.868 -1617.991796 -1627.305285 -1636.195205 -1508.955205
35869    gdb_35870                 N#CC1NCCC11CC1       2.07069    1.773100    1.174660   4.8572   78.52 -0.2505  0.0236  0.2741  1101.7714  0.161588 -382.068791 -382.060602 -382.059658 -382.102258  31.391 -1864.288451 -1876.036674 -1886.705582 -1735.674206
35870    gdb_35871                 N#CC1NCCC11CN1       2.13001    1.737190    1.192310   3.4361   75.04 -0.2531  0.0169  0.2700  1076.8626  0.150295 -398.109451 -398.101376 -398.100432 -398.142930  30.515 -1741.198796 -1752.129375 -1762.205287 -1618.969455
35871    gdb_35872                 N#CC1NCCC11CO1       2.18651    1.708760    1.199290   3.4818   71.22 -0.2542  0.0174  0.2715  1059.5437  0.137359 -417.993802 -417.985776 -417.984831 -418.027233  29.890 -1680.898946 -1690.971720 -1700.454009 -1565.377049
35872    gdb_35873                 N#CC1OCCC11CC1       2.12281    1.780100    1.180870   4.1628   75.07 -0.2812  0.0160  0.2972  1080.4597  0.148788 -401.949160 -401.941057 -401.940112 -401.982766  30.512 -1801.489860 -1812.403497 -1822.478781 -1679.700403
35873    gdb_35874                 N#CC1OCCC11CN1       2.18281    1.743660    1.197140   2.5407   71.65 -0.2642  0.0105  0.2747  1056.7134  0.137449 -417.989493 -417.981489 -417.980545 -418.023140  29.658 -1678.195009 -1688.281589 -1697.764505 -1562.808654
35874    gdb_35875                 N#CC1OCCC11CO1       2.21012    1.742900    1.194760   3.1115   67.83 -0.2791  0.0090  0.2881  1041.2797  0.124567 -437.872872 -437.864975 -437.864031 -437.906168  28.995 -1617.285221 -1626.550391 -1635.440311 -1508.416174
35875    gdb_35876                 N#CC1OCOC11CC1       2.28708    1.801110    1.175910   3.0390   68.33 -0.2711  0.0038  0.2749  1033.9454  0.124559 -437.871491 -437.863660 -437.862716 -437.904532  29.041 -1616.418631 -1625.725217 -1634.615137 -1507.389570
35876    gdb_35877                  C#CC1CCCC1C#C       2.14674    1.539100    1.096300   0.9879   85.77 -0.2524  0.0449  0.2972  1172.0534  0.158562 -348.702073 -348.692958 -348.692014 -348.736181  34.434 -1931.720568 -1942.888973 -1953.557881 -1804.124771
35877    gdb_35878                  C#CC1CCCC1C#N       2.17579    1.548460    1.098510   4.0116   80.79 -0.2698  0.0266  0.2964  1148.2845  0.148321 -364.810432 -364.801639 -364.800694 -364.844687  32.303 -1851.112644 -1861.593927 -1871.669212 -1729.986465
35878    gdb_35879                  C#CC1CCNC1C#N       2.21868    1.573660    1.105600   4.7843   77.43 -0.2475  0.0190  0.2665  1120.5464  0.136754 -380.845768 -380.836984 -380.836040 -380.880777  31.823 -1724.682131 -1734.279881 -1743.762797 -1610.406467
35879    gdb_35880                  C#CC1CCOC1C#C       2.21504    1.581880    1.111460   1.2366   78.53 -0.2559  0.0356  0.2915  1120.9122  0.134598 -384.619936 -384.611091 -384.610146 -384.653803  32.764 -1743.845628 -1753.405728 -1762.888017 -1629.213539
35880    gdb_35881                  C#CC1CCOC1C#N       2.24530    1.594870    1.115720   3.8883   73.75 -0.2747  0.0167  0.2914  1096.2755  0.124162 -400.726307 -400.717760 -400.716816 -400.760204  30.778 -1661.990217 -1670.848134 -1679.738054 -1553.754327
35881    gdb_35882                  C#CC1COCC1C#C       2.08526    1.660220    1.006990   0.5373   78.77 -0.2568  0.0366  0.2934  1160.7112  0.134796 -384.619060 -384.610284 -384.609339 -384.653617  32.706 -1743.295931 -1752.899328 -1762.381617 -1629.096823
35882    gdb_35883                  C#CC1COCC1C#N       2.13049    1.662810    1.020210   2.9825   73.89 -0.2732  0.0174  0.2906  1129.6071  0.124601 -400.726221 -400.717827 -400.716883 -400.760401  30.546 -1661.936251 -1670.890177 -1679.780097 -1553.877946
35883    gdb_35884                  C#CC1OCCC1C#N       2.22451    1.600610    1.125160   3.0296   73.49 -0.2772  0.0200  0.2972  1089.9671  0.124400 -400.727010 -400.718528 -400.717584 -400.760785  30.617 -1662.431356 -1671.330061 -1680.219981 -1554.118910
35884    gdb_35885                  C#CC1OCOC1C#C       2.19092    1.735090    1.138900   1.0490   71.40 -0.2596  0.0180  0.2776  1060.8123  0.110396 -420.538953 -420.530374 -420.529430 -420.572986  31.078 -1556.694834 -1564.644118 -1572.941042 -1455.281850
35885    gdb_35886                  C#CC1OCOC1C#N       2.14365    1.832040    1.150030   2.7990   66.36 -0.2844 -0.0052  0.2792  1026.6522  0.100194 -436.643596 -436.635440 -436.634496 -436.677512  28.963 -1473.755087 -1481.080627 -1488.784555 -1378.646058
35886    gdb_35887                  N#CC1CCCC1C#N       2.17851    1.555540    1.107900   6.3090   75.64 -0.3219  0.0101  0.3320  1121.5140  0.138064 -380.915943 -380.907513 -380.906569 -380.949900  30.252 -1768.717575 -1778.537464 -1788.020380 -1653.781772
35887    gdb_35888                  N#CC1CCNC1C#N       2.22331    1.581970    1.118120   6.6011   72.39 -0.2692  0.0027  0.2719  1092.4811  0.126565 -396.950710 -396.942337 -396.941393 -396.984869  29.722 -1641.930009 -1650.896485 -1659.786405 -1533.498337
35888    gdb_35889                  N#CC1CCOC1C#N       2.24850    1.602030    1.126210   5.3521   68.74 -0.3023 -0.0003  0.3020  1069.6722  0.113877 -416.830306 -416.822104 -416.821159 -416.864053  28.742 -1578.646354 -1586.831582 -1595.127878 -1476.693712
35889    gdb_35890                  N#CC1CNCC1C#N       2.09074    1.669000    1.012400   6.6917   73.11 -0.2681  0.0032  0.2713  1132.3248  0.126967 -396.952267 -396.944053 -396.943109 -396.987768  29.511 -1642.907041 -1651.973291 -1660.863211 -1535.317485
35890    gdb_35891                  N#CC1COCC1C#N       2.11242    1.686060    1.021340   5.2898   69.06 -0.2997  0.0004  0.3001  1107.3332  0.114268 -416.830038 -416.821987 -416.821043 -416.864170  28.532 -1578.478182 -1586.758163 -1595.055087 -1476.767130
35891    gdb_35892                  N#CC1OCOC1C#N       2.09328    1.906680    1.152740   4.7688   61.61 -0.3154 -0.0272  0.2882  1003.1179  0.089658 -452.744777 -452.736903 -452.735959 -452.779845  27.055 -1388.642904 -1395.256221 -1402.367153 -1300.634139
35892    gdb_35893                 C#CC1CCCC2CC12       2.91120    1.331800    1.026030   0.8824   87.45 -0.2528  0.0616  0.3144  1213.7255  0.184310 -349.926613 -349.918285 -349.917341 -349.959326  33.395 -2072.278819 -2085.718179 -2097.573079 -1930.436685
35893    gdb_35894                 C#CC1CCCC2CN12       2.99029    1.386740    1.062870   1.7024   84.27 -0.2234  0.0490  0.2724  1166.9674  0.172284 -365.958898 -365.950709 -365.949765 -365.991469  32.573 -1943.933776 -1956.571179 -1967.833083 -1808.379909
35894    gdb_35895                 C#CC1CCCC2OC12       3.11353    1.335860    1.043190   2.0546   80.67 -0.2569  0.0532  0.3100  1168.8679  0.160182 -385.856079 -385.847993 -385.847049 -385.888644  31.755 -1891.684866 -1903.498351 -1914.167259 -1762.864799
35895    gdb_35896                 C#CC1CCOC2CC12       3.03844    1.355700    1.052330   0.9666   80.61 -0.2438  0.0538  0.2976  1155.0329  0.159976 -385.842976 -385.834892 -385.833948 -385.875516  31.949 -1883.462616 -1895.277355 -1905.946263 -1754.626861
35896    gdb_35897                 C#CC1COCC2CC12       2.75573    1.498930    1.193340   1.6022   80.22 -0.2461  0.0510  0.2972  1089.0734  0.160505 -385.843309 -385.835342 -385.834397 -385.875760  31.537 -1883.671576 -1895.559734 -1906.228015 -1754.779973
35897    gdb_35898                 C#CC1COCC2CN12       2.81488    1.561350    1.239060   0.8222   77.11 -0.2241  0.0436  0.2676  1045.3527  0.148403 -401.874610 -401.866757 -401.865812 -401.906993  30.719 -1754.709064 -1765.779578 -1775.854863 -1632.152164
35898    gdb_35899                 C#CC1COCC2NC12       2.78485    1.514330    1.201220   2.9128   77.23 -0.2436  0.0524  0.2960  1069.7382  0.148947 -401.883014 -401.875147 -401.874203 -401.915436  30.753 -1759.982650 -1771.044379 -1781.120291 -1637.450223
35899    gdb_35900                 C#CC1COCC2OC12       2.80160    1.542100    1.227440   2.6665   73.46 -0.2527  0.0469  0.2996  1041.9696  0.136108 -421.767151 -421.759364 -421.758420 -421.799570  29.970 -1699.548513 -1709.771890 -1719.254806 -1583.751767
35900    gdb_35901                 C#CC1OCCC2CC12       3.07159    1.390890    1.074310   1.6352   80.99 -0.2483  0.0380  0.2863  1145.6359  0.160142 -385.843115 -385.835087 -385.834143 -385.875582  31.738 -1883.549840 -1895.399720 -1906.068628 -1754.668276
35901    gdb_35902                 C#CC1OCCC2NC12       3.10600    1.410540    1.082640   2.8234   77.90 -0.2430  0.0385  0.2815  1123.1275  0.148662 -401.883784 -401.875900 -401.874956 -401.916149  30.911 -1760.465832 -1771.516893 -1781.592805 -1637.897636
35902    gdb_35903                 C#CC1OCCC2OC12       3.16859    1.418910    1.092820   2.5724   74.14 -0.2557  0.0328  0.2885  1101.3107  0.135807 -421.767545 -421.759739 -421.758794 -421.799913  30.147 -1699.795752 -1710.007206 -1719.489494 -1583.967003
35903    gdb_35904                 C#CC1OCCN2CC12       3.16057    1.413020    1.094920   0.3108   77.90 -0.2245  0.0283  0.2528  1111.8222  0.148273 -401.875120 -401.867217 -401.866273 -401.907536  30.825 -1755.029094 -1766.068232 -1776.144144 -1632.492901
35904    gdb_35905                 C#CC1OCOC2CC12       3.20767    1.416610    1.102430   1.8067   73.70 -0.2541  0.0306  0.2847  1087.9293  0.136074 -421.765301 -421.757570 -421.756626 -421.797560  30.125 -1698.387621 -1708.646139 -1718.129055 -1582.490474
35905    gdb_35906                 N#CC1CCCC2CC12       2.90697    1.342450    1.031180   4.3462   82.08 -0.2849  0.0429  0.3278  1184.7242  0.174179 -366.036028 -366.028076 -366.027132 -366.068562  31.250 -1992.333545 -2005.119668 -2016.381572 -1856.756460
35906    gdb_35907                 N#CC1CCCC2CN12       2.99066    1.396550    1.067550   4.7086   78.95 -0.2423  0.0295  0.2718  1139.2966  0.162070 -382.066853 -382.059019 -382.058075 -382.099268  30.496 -1863.072338 -1875.043328 -1885.712236 -1733.797954
35907    gdb_35908                 N#CC1CCCC2NC12       2.71559    1.487420    1.182540   5.0184   78.42 -0.2579  0.0384  0.2963  1091.0266  0.162785 -382.079422 -382.071655 -382.070711 -382.111842  30.326 -1870.959499 -1882.972531 -1893.641439 -1741.688253
35908    gdb_35909                 N#CC1CCCC2OC12       3.11568    1.343240    1.046850   5.2023   75.33 -0.2801  0.0331  0.3132  1141.2720  0.149979 -401.963991 -401.956275 -401.955331 -401.996377  29.648 -1810.796446 -1821.952929 -1832.028841 -1688.241428
35909    gdb_35910                 N#CC1CCCN2CC12       2.98381    1.368780    1.053600   3.5969   79.07 -0.2355  0.0331  0.2686  1148.5109  0.162221 -382.067824 -382.059977 -382.059033 -382.100337  30.406 -1863.681650 -1875.644481 -1886.313389 -1734.468761
35910    gdb_35911                 N#CC1CCOC2CC12       3.03266    1.367850    1.058350   3.4020   75.39 -0.2591  0.0348  0.2940  1125.9803  0.149792 -401.951432 -401.943721 -401.942776 -401.983797  29.822 -1802.915561 -1814.075181 -1824.150465 -1680.347365
35911    gdb_35912                 N#CC1CNCC2CN12       3.00683    1.425110    1.086500   4.1540   75.75 -0.2299  0.0233  0.2532  1105.6178  0.150787 -398.102961 -398.095235 -398.094291 -398.135326  29.854 -1737.126262 -1748.275842 -1758.351754 -1614.197877
35912    gdb_35913                 N#CC1CNCC2NC12       2.72301    1.533230    1.210980   5.7047   75.69 -0.2317  0.0406  0.2722  1058.9453  0.151345 -398.112843 -398.105219 -398.104274 -398.145050  29.644 -1743.327306 -1754.540892 -1764.616176 -1620.299774
35913    gdb_35914                 N#CC1CNCC2OC12       3.14691    1.367530    1.064040   5.1639   72.08 -0.2419  0.0279  0.2698  1108.2375  0.138672 -417.999613 -417.991998 -417.991054 -418.031911  29.084 -1684.545400 -1694.876081 -1704.358997 -1568.312536
35914    gdb_35915                 N#CC1COCC2CC12       2.75532    1.519910    1.203930   4.7273   75.00 -0.2691  0.0319  0.3010  1059.8316  0.150340 -401.952138 -401.944550 -401.943606 -401.984396  29.399 -1803.358582 -1814.595386 -1824.671298 -1680.723243
35915    gdb_35916                 N#CC1COCC2CN12       2.81272    1.585260    1.251700   4.1987   71.90 -0.2446  0.0240  0.2686  1016.3227  0.138118 -417.981804 -417.974301 -417.973357 -418.014040  28.665 -1673.370093 -1683.771054 -1693.253970 -1557.098323
35916    gdb_35917                 N#CC1COCC2NC12       2.78218    1.539750    1.215910   5.8763   72.04 -0.2631  0.0334  0.2965  1038.6869  0.138752 -417.991855 -417.984371 -417.983427 -418.024065  28.629 -1679.677186 -1690.090070 -1699.572986 -1563.389100
35917    gdb_35918                 N#CC1COCC2OC12       2.80046    1.565670    1.240180   5.8569   68.31 -0.2791  0.0262  0.3053  1012.6384  0.125875 -437.874512 -437.867100 -437.866156 -437.906735  27.875 -1618.314336 -1627.883848 -1636.773768 -1508.771972
35918    gdb_35919                 N#CC1NCCC2CC12       3.02931    1.371080    1.057480   4.3259   79.27 -0.2455  0.0285  0.2740  1147.4708  0.162789 -382.072511 -382.064734 -382.063790 -382.104808  30.508 -1866.622784 -1878.629542 -1889.298450 -1737.274354
35919    gdb_35920                 N#CC1NCCC2NC12       2.77969    1.515690    1.200190   5.8511   74.97 -0.2400  0.0259  0.2658  1061.1634  0.151331 -398.113609 -398.105954 -398.105009 -398.145883  29.833 -1743.807978 -1755.002111 -1765.077395 -1620.822489
35920    gdb_35921                 N#CC1NCCC2OC12       3.13488    1.393910    1.072670   5.4809   72.40 -0.2506  0.0218  0.2724  1105.2292  0.138307 -417.995767 -417.988182 -417.987238 -418.027999  29.030 -1682.132001 -1692.481507 -1701.964423 -1565.857721
35921    gdb_35922                 N#CC1NCCN2CC12       3.11862    1.393730    1.078600   3.6460   76.21 -0.2352  0.0187  0.2539  1113.0981  0.150855 -398.103891 -398.096229 -398.095285 -398.136134  29.643 -1737.709845 -1748.899586 -1758.975498 -1614.704904
35922    gdb_35923                 N#CC1OCCC2CC12       3.06482    1.402950    1.080240   4.9777   75.66 -0.2720  0.0171  0.2891  1117.3375  0.149865 -401.949933 -401.942256 -401.941312 -401.982237  29.697 -1801.974925 -1813.155880 -1823.231792 -1679.368451
35923    gdb_35924                 N#CC1OCCC2NC12       3.10446    1.424490    1.090700   5.7880   72.58 -0.2631  0.0174  0.2805  1093.6394  0.138374 -417.990460 -417.982926 -417.981981 -418.022663  28.874 -1678.801811 -1689.183319 -1698.665608 -1562.509333
35924    gdb_35925                 N#CC1OCCC2OC12       3.16864    1.429760    1.098610   5.8516   68.84 -0.2823  0.0106  0.2928  1073.7097  0.125478 -437.872823 -437.865360 -437.864416 -437.905030  28.138 -1617.254473 -1626.791982 -1635.681902 -1507.702069
35925    gdb_35926                 N#CC1OCCN2CC12       3.15139    1.426200    1.101580   3.8177   72.64 -0.2421  0.0062  0.2483  1083.5723  0.137936 -417.980670 -417.973109 -417.972164 -418.012935  28.815 -1672.658497 -1683.023064 -1692.505352 -1556.404925
35926    gdb_35927                 N#CC1OCOC2CC12       3.20017    1.430310    1.109710   4.0661   68.54 -0.2721  0.0089  0.2810  1059.4608  0.125742 -437.870838 -437.863453 -437.862508 -437.902942  28.105 -1616.008867 -1625.595322 -1634.484615 -1506.391830
35927    gdb_35928                  C#CC1CC=CCCO1       2.30622    1.501810    1.280470   1.0126   81.71 -0.2358  0.0153  0.2511  1098.0823  0.159484 -385.852904 -385.844422 -385.843478 -385.885908  32.770 -1889.692525 -1901.257516 -1911.926424 -1761.147934
35928    gdb_35929                  C#CC1CCCC=CC1       2.22637    1.447360    1.228740   0.6799   88.38 -0.2357  0.0202  0.2559  1159.4078  0.183655 -349.935660 -349.926908 -349.925964 -349.968918  34.253 -2077.955893 -2091.129189 -2102.984089 -1936.455751
35929    gdb_35930                  C#CC1CCCN=CO1       2.37850    1.510060    1.279480   2.1543   78.07 -0.2420  0.0126  0.2546  1075.5134  0.148095 -401.915953 -401.907573 -401.906629 -401.949221  31.663 -1780.652169 -1791.391985 -1801.467897 -1658.650614
35930    gdb_35931                  C#CC1CCOC=NC1       2.37193    1.481760    1.269080   2.1415   78.15 -0.2401  0.0180  0.2581  1079.4760  0.148404 -401.917376 -401.908997 -401.908053 -401.950555  31.601 -1781.545114 -1792.285558 -1802.361470 -1659.487711
35931    gdb_35932                  C#CC1CN=COCO1       2.49807    1.537480    1.320920   1.3125   70.80 -0.2492  0.0077  0.2569  1017.6777  0.124631 -437.840967 -437.832961 -437.832017 -437.873736  29.850 -1597.264546 -1606.461318 -1615.351238 -1488.064802
35932    gdb_35933                  C#CC1COCC=CC1       2.29242    1.493580    1.257890   1.6109   81.98 -0.2423  0.0108  0.2531  1108.5880  0.159391 -385.850135 -385.841528 -385.840583 -385.883956  32.651 -1887.954953 -1899.441505 -1910.109786 -1759.923037
35933    gdb_35934                  C#CC1OCCN=CO1       2.50798    1.565070    1.328620   1.5322   70.99 -0.2495  0.0049  0.2545  1014.8145  0.124326 -437.839300 -437.831301 -437.830357 -437.872093  29.943 -1596.218489 -1605.419653 -1614.309573 -1487.033805
35934    gdb_35935                  N#CC1CC=CCCN1       2.28314    1.498380    1.267410   3.2101   80.21 -0.2439  0.0072  0.2510  1097.0406  0.162187 -382.083043 -382.074763 -382.073819 -382.116028  31.590 -1873.231709 -1884.922829 -1895.591737 -1744.315005
35935    gdb_35936                  N#CC1CC=CCCO1       2.31590    1.523590    1.290780   3.3812   76.74 -0.2521  0.0011  0.2533  1070.1772  0.149092 -401.960346 -401.952171 -401.951227 -401.993260  30.810 -1808.509176 -1819.377632 -1829.453544 -1686.285483
35936    gdb_35937                  N#CC1CCCC=CC1       2.23481    1.469640    1.239690   3.9873   83.30 -0.2501  0.0069  0.2570  1130.1441  0.173502 -366.045178 -366.036793 -366.035849 -366.078277  32.126 -1998.075252 -2010.589664 -2021.851568 -1862.852710
35937    gdb_35938                  N#CC1CCCN=CO1       2.39936    1.520400    1.277190   3.7939   73.23 -0.2569 -0.0023  0.2546  1052.8084  0.137603 -418.021392 -418.013318 -418.012374 -418.054573  29.749 -1698.211919 -1708.254573 -1717.737489 -1582.533145
35938    gdb_35939                  N#CC1CCOC=NC1       2.39321    1.497490    1.272270   4.0372   73.18 -0.2569  0.0044  0.2612  1053.6092  0.138149 -418.025195 -418.017176 -418.016232 -418.058209  29.514 -1700.598336 -1710.675503 -1720.158419 -1584.814768
35939    gdb_35940                  N#CC1CN=COCO1       2.52242    1.553720    1.325300   2.6105   65.96 -0.2675 -0.0083  0.2593   992.1592  0.114191 -453.946042 -453.938364 -453.937420 -453.978651  27.895 -1514.595883 -1523.109298 -1531.406222 -1411.673112
35940    gdb_35941                  N#CC1COCC=CC1       2.30084    1.514650    1.266100   4.8125   77.08 -0.2600 -0.0013  0.2586  1081.4210  0.149206 -401.958993 -401.950759 -401.949814 -401.992550  30.550 -1807.660156 -1818.491589 -1828.566874 -1685.839952
35941    gdb_35942                  N#CC1OCCN=CO1       2.52765    1.579480    1.333240   2.5927   66.23 -0.2670 -0.0122  0.2548   990.3065  0.113757 -453.943131 -453.935425 -453.934481 -453.975808  28.102 -1512.769204 -1521.265049 -1529.561973 -1409.889104
35942    gdb_35943                  C#CC1CCCCC=C1       3.13188    1.137900    0.884320   0.9899   90.35 -0.2393  0.0143  0.2535  1343.5077  0.183502 -349.935391 -349.926640 -349.925695 -349.968693  34.387 -2077.787093 -2090.961017 -2102.815289 -1936.314561
35943    gdb_35944                  C#CC1CCCOC=N1       3.39117    1.176100    0.915340   2.5820   79.80 -0.2491  0.0112  0.2603  1252.6641  0.147961 -401.915317 -401.906878 -401.905933 -401.948915  31.808 -1780.253073 -1790.955867 -1801.031151 -1658.458596
35944    gdb_35945                  C#CC1CCOCC=C1       3.33730    1.134930    0.893440   1.0399   83.89 -0.2470  0.0094  0.2564  1295.5745  0.159417 -385.850553 -385.841975 -385.841031 -385.884330  32.748 -1888.217252 -1899.722002 -1910.390910 -1760.157725
35945    gdb_35946                  C#CC1COCCC=C1       3.27022    1.170640    0.906380   1.1082   83.84 -0.2368  0.0103  0.2470  1282.4847  0.159663 -385.853796 -385.845298 -385.844354 -385.887098  32.702 -1890.252263 -1901.807214 -1912.476122 -1761.894670
35946    gdb_35947                  C#CC1COCOC=N1       3.53598    1.220910    0.950900   1.5933   72.45 -0.2548  0.0047  0.2596  1182.4859  0.124628 -437.840538 -437.832546 -437.831602 -437.873464  29.836 -1596.995345 -1606.200902 -1615.090822 -1487.894120
35947    gdb_35948                  C#CC1OCCCC=C1       3.29820    1.190200    0.919310   1.6927   83.82 -0.2472 -0.0007  0.2465  1274.2315  0.159104 -385.849236 -385.840708 -385.839764 -385.882641  32.867 -1887.390822 -1898.926948 -1909.595856 -1759.097862
35948    gdb_35949                  C#CC1OCOCC=C1       3.48594    1.191650    0.943340   2.2093   77.18 -0.2571  0.0036  0.2608  1219.8995  0.135337 -421.771827 -421.763560 -421.762616 -421.805169  31.056 -1702.482745 -1712.404918 -1721.887834 -1587.265190
35949    gdb_35950                  N#CC1CCCCC=C1       3.12298    1.144230    0.887120   4.5125   84.84 -0.2581 -0.0028  0.2554  1313.2055  0.173343 -366.044407 -366.036028 -366.035083 -366.077535  32.258 -1997.591443 -2010.109620 -2021.370896 -1862.387099
35950    gdb_35951                  N#CC1CCCOC=N1       3.38355    1.183710    0.918990   5.4587   74.50 -0.2686 -0.0063  0.2623  1222.3081  0.137757 -418.023603 -418.015540 -418.014596 -418.056910  29.714 -1699.599341 -1709.648898 -1719.131814 -1583.999633
35951    gdb_35952                  N#CC1CCOCC=C1       3.32947    1.140970    0.896650   3.9287   78.55 -0.2673 -0.0072  0.2602  1265.3944  0.149215 -401.958839 -401.950639 -401.949695 -401.992315  30.646 -1807.563520 -1818.416288 -1828.492200 -1685.692487
35952    gdb_35953                  N#CC1COCCC=C1       3.26852    1.176130    0.908720   4.2374   78.43 -0.2560 -0.0072  0.2489  1253.1130  0.149380 -401.961676 -401.953532 -401.952588 -401.994804  30.651 -1809.343763 -1820.231672 -1830.307584 -1687.254357
35953    gdb_35954                  N#CC1COCOC=N1       3.53699    1.227470    0.953850   4.3190   67.27 -0.2756 -0.0137  0.2619  1153.5194  0.114284 -453.947175 -453.939529 -453.938585 -453.979913  27.825 -1515.306851 -1523.840346 -1532.137270 -1412.465028
35954    gdb_35955                  N#CC1NCCCC=C1       3.22234    1.176400    0.906350   4.3122   81.77 -0.2444 -0.0071  0.2374  1274.4480  0.161692 -382.077483 -382.069189 -382.068245 -382.110754  31.659 -1869.742759 -1881.425094 -1892.094002 -1741.005523
35955    gdb_35956                  N#CC1OCCCC=C1       3.29409    1.195430    0.921190   5.2238   78.33 -0.2662 -0.0186  0.2475  1246.0058  0.148810 -401.955942 -401.947750 -401.946806 -401.989320  30.824 -1805.745626 -1816.603414 -1826.679327 -1683.813097
35956    gdb_35957                  N#CC1OCOCC=C1       3.47331    1.199590    0.948370   4.9956   71.87 -0.2748 -0.0140  0.2608  1189.8636  0.124998 -437.877582 -437.869662 -437.868718 -437.910746  29.050 -1620.240788 -1629.491526 -1638.381446 -1511.288911
35957    gdb_35958                   C#CC1CCCCCC1       2.84360    1.128110    0.871280   0.9047   91.37 -0.2548  0.0599  0.3147  1391.3846  0.207536 -351.141565 -351.132430 -351.131486 -351.175205  35.836 -2206.820514 -2221.530580 -2234.571472 -2052.189118
35958    gdb_35959                   C#CC1CCCCCO1       2.97318    1.177750    0.908000   1.6528   84.98 -0.2482  0.0421  0.2903  1320.5601  0.183088 -387.058073 -387.049124 -387.048180 -387.091828  34.393 -2018.095299 -2031.144349 -2042.999249 -1876.651006
35959    gdb_35960                   C#CC1CCCCOC1       2.98511    1.156950    0.892000   1.3211   84.76 -0.2467  0.0536  0.3003  1329.1156  0.183433 -387.060022 -387.051029 -387.050085 -387.094121  34.314 -2019.318314 -2032.339754 -2044.194654 -1878.089884
35960    gdb_35961                   C#CC1CCCOCC1       3.18891    1.105270    0.893400   1.2086   84.90 -0.2453  0.0552  0.3005  1333.4035  0.183472 -387.062158 -387.053323 -387.052379 -387.095494  34.276 -2020.658674 -2033.779259 -2045.634159 -1878.951454
35961    gdb_35962                   C#CC1CCCOCO1       3.19465    1.191030    0.927550   1.9649   77.85 -0.2566  0.0374  0.2940  1258.9197  0.159524 -422.984131 -422.975506 -422.974562 -423.017913  32.494 -1835.362796 -1846.837426 -1857.506334 -1707.050383
35962    gdb_35963                   C#CC1CCOCCO1       3.16396    1.202130    0.935710   0.8773   78.31 -0.2472  0.0392  0.2863  1252.1260  0.159048 -422.977072 -422.968418 -422.967474 -423.010525  32.802 -1830.933210 -1842.389642 -1853.058550 -1702.414347
35963    gdb_35964                   C#CC1CCOCOC1       3.13863    1.187100    0.919260   1.8475   77.55 -0.2578  0.0485  0.3063  1259.6197  0.159857 -422.986056 -422.977483 -422.976539 -423.019412  32.468 -1836.570751 -1848.078011 -1858.746919 -1707.991019
35964    gdb_35965                   C#CC1COCCCO1       3.28160    1.172880    0.940440   1.1078   78.32 -0.2449  0.0378  0.2827  1257.9334  0.159147 -422.977564 -422.968920 -422.967976 -423.010939  32.797 -1831.241944 -1842.704651 -1853.373559 -1702.674135
35965    gdb_35966                   C#CC1COCCOC1       2.17069    1.566910    1.308140   1.2721   76.73 -0.2464  0.0498  0.2962  1081.2159  0.159338 -422.974727 -422.966078 -422.965133 -423.008296  32.546 -1829.461701 -1840.921271 -1851.589551 -1701.015629
35966    gdb_35967                   C#CC1OCCCCO1       3.13416    1.245640    0.955520   2.4580   78.28 -0.2525  0.0398  0.2922  1240.7133  0.159115 -422.982771 -422.974183 -422.973239 -423.016077  32.686 -1834.509384 -1846.007231 -1856.676139 -1705.898277
35967    gdb_35968                 C1CCCC(CC1)C#N       2.83326    1.134790    0.874730   4.3880   85.94 -0.3079  0.0412  0.3491  1360.4772  0.197406 -367.251142 -367.242381 -367.241437 -367.284596  33.704 -2126.976896 -2141.032470 -2153.480366 -1978.606158
35968    gdb_35969                   N#CC1CCCCCN1       2.89827    1.159190    0.892030   4.8362   82.78 -0.2352  0.0326  0.2679  1324.8134  0.185643 -383.286830 -383.278077 -383.277133 -383.320471  33.353 -2000.767266 -2013.938680 -2025.793580 -1858.891246
35969    gdb_35970                   N#CC1CCCCCO1       2.96474    1.184620    0.911390   5.0619   79.59 -0.2714  0.0219  0.2933  1290.8584  0.172823 -403.165415 -403.156807 -403.155863 -403.199064  32.349 -1936.849199 -1949.223049 -1960.484953 -1801.715763
35970    gdb_35971                   N#CC1CCCCOC1       2.97793    1.162340    0.894590   4.1783   79.43 -0.2671  0.0341  0.3011  1299.6541  0.173213 -403.168339 -403.159707 -403.158763 -403.202234  32.240 -1938.684035 -1951.042825 -1962.304729 -1803.704967
35971    gdb_35972                   N#CC1CCCOCC1       3.18634    1.111050    0.895900   4.1546   79.52 -0.2614  0.0363  0.2977  1302.9559  0.173325 -403.171053 -403.162591 -403.161647 -403.204202  32.156 -1940.387095 -1952.852561 -1964.114465 -1804.939905
35972    gdb_35973                   N#CC1CCCOCO1       3.18642    1.198070    0.931170   4.4724   72.58 -0.2784  0.0168  0.2952  1229.2719  0.149240 -439.090472 -439.082205 -439.081261 -439.124019  30.462 -1753.488559 -1764.298657 -1774.374569 -1631.406056
35973    gdb_35974                   N#CC1CCOCCN1       3.07560    1.187810    0.922110   4.2384   76.27 -0.2384  0.0307  0.2690  1253.3706  0.161596 -419.205953 -419.197517 -419.196573 -419.239221  31.753 -1813.682988 -1825.275589 -1835.944497 -1684.687845
35974    gdb_35975                   N#CC1CCOCCO1       3.15041    1.212120    0.941360   4.2219   73.01 -0.2653  0.0186  0.2839  1221.1481  0.148808 -439.083780 -439.075487 -439.074543 -439.117050  30.747 -1749.289269 -1760.083051 -1770.158963 -1627.032946
35975    gdb_35976                   N#CC1CCOCOC1       3.12228    1.195810    0.923920   3.2768   72.34 -0.2770  0.0284  0.3055  1229.0313  0.149605 -439.093617 -439.085408 -439.084464 -439.126761  30.404 -1755.462075 -1766.308568 -1776.384480 -1633.126685
35976    gdb_35977                   N#CC1CNCCCO1       3.20152    1.157510    0.922640   4.9333   76.67 -0.2322  0.0193  0.2515  1264.2884  0.161300 -419.203634 -419.195086 -419.194142 -419.237140  32.023 -1812.227794 -1823.750114 -1834.419023 -1683.381999
35977    gdb_35978                   N#CC1CNCCOC1       3.16381    1.152890    0.918300   3.6104   76.37 -0.2330  0.0311  0.2641  1262.9183  0.162005 -419.207201 -419.198733 -419.197788 -419.240594  31.696 -1814.466119 -1826.038640 -1836.706920 -1685.549415
35978    gdb_35979                   N#CC1COCCCN1       3.18528    1.159380    0.927900   4.3986   76.27 -0.2382  0.0271  0.2653  1258.3838  0.161663 -419.205930 -419.197505 -419.196560 -419.239124  31.771 -1813.668555 -1825.268059 -1835.936339 -1684.626977
35979    gdb_35980                   N#CC1COCCCO1       3.28462    1.177840    0.942570   4.6007   73.02 -0.2666  0.0168  0.2834  1229.3473  0.148815 -439.083597 -439.075299 -439.074355 -439.116781  30.810 -1749.174435 -1759.965080 -1770.040992 -1626.864146
35980    gdb_35981                 C1COCC(CO1)C#N       2.45605    1.474320    1.216030   5.3751   72.21 -0.2672  0.0355  0.3027  1086.3112  0.149260 -439.083101 -439.074929 -439.073984 -439.116195  30.344 -1748.863190 -1759.732901 -1769.808186 -1626.496425
35981    gdb_35982                 C1CCOC(OC1)C#N       3.12513    1.252470    0.958430   5.9639   72.98 -0.2788  0.0195  0.2984  1212.6985  0.148801 -439.088270 -439.080024 -439.079080 -439.121407  30.696 -1752.106784 -1762.930060 -1773.005972 -1629.767002
35982    gdb_35983                  C#CC#CC#CCC#N      10.01188    0.452420    0.434020   3.5795  106.24 -0.2506 -0.0657  0.1849  2296.4458  0.075473 -361.148398 -361.139414 -361.138470 -361.183073  31.017 -1436.708211 -1441.738323 -1448.256259 -1355.958470
35983    gdb_35984                  C#CCC#CC#CC#C       9.44461    0.456430    0.436550   0.8819  111.97 -0.2374 -0.0521  0.1853  2322.8724  0.085744 -345.043354 -345.033981 -345.033037 -345.078232  33.135 -1519.396327 -1525.071518 -1532.182450 -1432.396597
35984    gdb_35985                  C#CCC#CC#CC#N       9.38735    0.454690    0.434830   5.7184  101.88 -0.2703 -0.0781  0.1922  2287.2462  0.075670 -361.141103 -361.132165 -361.131220 -361.175810  30.737 -1432.130533 -1437.189510 -1443.706819 -1351.400872
35985    gdb_35986                C(C#CC#CC#N)C#N      10.01563    0.449990    0.431790   4.7007   95.98 -0.2859 -0.0922  0.1937  2263.6254  0.065299 -377.244442 -377.235862 -377.234918 -377.278949  28.735 -1348.372514 -1352.766959 -1358.691899 -1273.894726
35986    gdb_35987                  C#CCC#CC1CCC1       5.68630    0.580830    0.550980   0.8275   91.66 -0.2437  0.0383  0.2820  2011.4046  0.157809 -348.680688 -348.671063 -348.670118 -348.717641  34.611 -1918.301288 -1929.149664 -1939.817944 -1792.490754
35987    gdb_35988                  C#CCC#CC1CCO1       4.28504    0.655330    0.608010   1.4503   83.20 -0.2490  0.0197  0.2686  1818.2287  0.133845 -384.598281 -384.588811 -384.587866 -384.635165  32.873 -1730.256921 -1739.424828 -1748.907116 -1617.518027
35988    gdb_35989                  C#CCC#CC1COC1       6.39835    0.557570    0.556030   1.2295   83.43 -0.2513  0.0312  0.2825  1968.2638  0.134009 -384.597287 -384.587844 -384.586900 -384.633793  32.799 -1729.633177 -1738.818026 -1748.300942 -1616.657084
35989    gdb_35990                C1CC(C1)C#CCC#N       5.84152    0.576390    0.549570   4.2700   86.69 -0.2623  0.0186  0.2809  1980.8324  0.147545 -364.788213 -364.778952 -364.778008 -364.825448  32.510 -1837.170022 -1847.357631 -1857.433543 -1717.913819
35990    gdb_35991                  N#CCC#CC1CCO1       4.27627    0.657480    0.612400   2.8404   78.26 -0.2603  0.0033  0.2636  1777.2737  0.123540 -400.705136 -400.696008 -400.695064 -400.742458  30.788 -1648.705224 -1657.198558 -1666.088478 -1542.618552
35991    gdb_35992                C1C(CO1)C#CCC#N       6.49433    0.555800    0.555200   2.4679   78.48 -0.2603  0.0110  0.2713  1933.4717  0.123657 -400.704124 -400.695015 -400.694070 -400.741393  30.726 -1648.070185 -1656.575442 -1665.464734 -1541.950255
35992    gdb_35993                  C#CCC#CCC1CC1       4.94185    0.547730    0.532920   0.7769   90.06 -0.2467  0.0408  0.2875  2100.6851  0.156944 -348.676491 -348.666487 -348.665543 -348.714445  35.652 -1915.667633 -1926.278182 -1936.947091 -1790.485235
35993    gdb_35994                  C#CCC#CCC1CN1       4.97254    0.555710    0.541870   1.4190   86.54 -0.2456  0.0352  0.2808  2046.6583  0.145874 -364.715886 -364.706100 -364.705155 -364.752660  34.595 -1791.784179 -1801.642345 -1811.717629 -1672.238694
35994    gdb_35995                  C#CCC#CCC1CO1       6.11163    0.533250    0.520110   1.5109   83.32 -0.2508  0.0388  0.2896  2080.9010  0.132922 -384.598031 -384.588290 -384.587345 -384.635132  33.917 -1730.100044 -1739.097895 -1748.580184 -1617.497319
35995    gdb_35996                  C#CCC#CCN1CC1       3.18458    0.779410    0.686110   1.2051   85.18 -0.2358  0.0308  0.2666  1653.4861  0.145361 -364.708327 -364.698579 -364.697635 -364.745546  34.543 -1787.040838 -1796.922850 -1806.998762 -1667.774595
35996    gdb_35997                  C1CC1CC#CCC#N       4.51277    0.570150    0.539700   4.1209   85.01 -0.2664  0.0209  0.2873  2027.4021  0.146717 -364.784011 -364.774407 -364.773463 -364.820995  33.543 -1834.533229 -1844.505602 -1854.581514 -1715.119521
35997    gdb_35998                  N#CCC#CCC1CN1       5.05111    0.554170    0.540420   3.6976   81.62 -0.2537  0.0149  0.2686  2013.2404  0.135484 -380.823156 -380.813695 -380.812750 -380.860619  32.538 -1710.492898 -1719.665824 -1729.148113 -1597.757141
35998    gdb_35999                  N#CCC#CCC1CO1       6.07166    0.533920    0.522750   3.4544   78.34 -0.2683  0.0179  0.2861  2037.5717  0.122678 -400.705245 -400.695894 -400.694950 -400.741955  31.813 -1648.773622 -1657.127022 -1666.016942 -1542.302915
35999    gdb_36000                  C1CN1CC#CCC#N       3.31974    0.756500    0.678400   3.2653   80.57 -0.2448  0.0115  0.2562  1644.4957  0.135047 -380.815023 -380.805643 -380.804699 -380.851993  32.484 -1705.389367 -1714.613122 -1724.096038 -1592.344248
36000    gdb_36001                C#CC(CC#N)C1CC1       2.49176    1.079600    0.806610   4.3214   82.12 -0.2731  0.0310  0.3041  1408.8789  0.145979 -364.779625 -364.770181 -364.769237 -364.814581  34.275 -1831.780975 -1841.853749 -1851.929661 -1711.094679
36001    gdb_36002                C#CC(CC#N)C1CN1       2.05806    1.363330    0.864330   4.1822   78.71 -0.2543  0.0145  0.2688  1294.6844  0.134888 -380.818573 -380.809350 -380.808406 -380.853175  33.246 -1707.617024 -1716.939298 -1726.422214 -1593.085964
36002    gdb_36003                C#CC(CC#N)C1CO1       2.07331    1.359860    0.859390   5.1330   75.07 -0.2773  0.0171  0.2944  1285.4875  0.122023 -400.699154 -400.689959 -400.689014 -400.734080  32.496 -1644.951465 -1653.402756 -1662.292049 -1537.361282
36003    gdb_36004                C#CC(CC#N)N1CC1       2.45878    1.214320    0.898130   4.9237   79.10 -0.2540  0.0160  0.2701  1282.3114  0.134303 -380.812640 -380.803437 -380.802493 -380.847233  33.202 -1703.894013 -1713.228837 -1722.711753 -1589.357305
36004    gdb_36005                C#CCC(C#C)C1CC1       2.47553    1.077950    0.806290   1.0209   87.07 -0.2547  0.0481  0.3029  1436.9660  0.156162 -348.671456 -348.661626 -348.660682 -348.706586  36.442 -1912.508125 -1923.227861 -1933.896769 -1785.553642
36005    gdb_36006                C#CCC(C#C)C1CO1       2.25835    1.193900    0.851370   1.4506   79.30 -0.2592  0.0383  0.2975  1340.2647  0.132549 -384.591909 -384.582428 -384.581484 -384.626764  34.496 -1726.258434 -1735.419438 -1744.902354 -1612.246324
36006    gdb_36007                C#CCC(C#C)N1CC1       2.22296    1.337470    0.873540   1.0500   84.16 -0.2396  0.0342  0.2738  1306.1753  0.144330 -364.704224 -364.694644 -364.693700 -364.738896  35.409 -1784.466169 -1794.453602 -1804.529514 -1663.601660
36007    gdb_36008                C#CCC(C#N)C1CC1       2.55058    1.074100    0.811730   4.0625   81.99 -0.2732  0.0305  0.3037  1410.2417  0.145993 -364.779600 -364.770139 -364.769195 -364.814588  34.284 -1831.765287 -1841.827394 -1851.903306 -1711.099071
36008    gdb_36009                C#CCC(C#N)C1CN1       3.18222    1.041520    0.857820   3.0140   77.87 -0.2616  0.0190  0.2805  1335.5867  0.134928 -380.818418 -380.809173 -380.808229 -380.853130  33.160 -1707.519760 -1716.828228 -1726.311144 -1593.057726
36009    gdb_36010                C#CCC(C#N)C1CO1       3.09702    1.073420    0.866170   3.9572   74.43 -0.2766  0.0236  0.3002  1306.5586  0.122120 -400.699084 -400.689937 -400.688993 -400.733798  32.387 -1644.907539 -1653.388951 -1662.278871 -1537.184324
36010    gdb_36011                C#CCC(C#N)N1CC1       2.22106    1.344900    0.877150   3.9016   78.73 -0.2588  0.0157  0.2745  1279.4377  0.134021 -380.810837 -380.801599 -380.800655 -380.845377  33.365 -1702.762614 -1712.075475 -1721.558391 -1588.192649
36011    gdb_36012                N#CCC(C#N)C1CC1       2.51062    1.080990    0.811120   6.1542   77.08 -0.3164  0.0127  0.3291  1384.8655  0.135695 -380.885160 -380.876063 -380.875119 -380.919975  32.231 -1749.400966 -1758.802305 -1768.285221 -1635.003565
36012    gdb_36013                N#CCC(C#N)C1CN1       3.16509    1.039940    0.855810   4.4372   72.96 -0.2740  0.0016  0.2756  1311.7921  0.124596 -396.923232 -396.914350 -396.913406 -396.957752  31.130 -1624.687317 -1633.334391 -1642.224311 -1516.482175
36013    gdb_36014                N#CCC(C#N)C1CO1       2.26827    1.208490    0.859330   4.8624   69.44 -0.3072  0.0010  0.3082  1285.1345  0.111957 -416.803532 -416.794771 -416.793827 -416.838104  30.342 -1561.845428 -1569.679878 -1577.976802 -1460.410481
36014    gdb_36015                N#CCC(C#N)N1CC1       2.23540    1.360330    0.884670   1.4526   73.71 -0.2729 -0.0028  0.2700  1246.3565  0.123723 -396.917306 -396.908426 -396.907482 -396.951694  31.295 -1620.968699 -1629.617028 -1638.506948 -1512.680726
36015    gdb_36016                 C#CC(CC#N)CC#N       3.22603    0.902990    0.758640   3.5620   75.29 -0.2927 -0.0025  0.2902  1424.6023  0.110784 -379.662918 -379.653494 -379.652550 -379.698079  32.680 -1610.284730 -1617.703769 -1626.000693 -1509.475410
36016    gdb_36017                 C#CCC(CC#C)C#C       3.15665    0.900860    0.759620   0.6444   85.43 -0.2579  0.0320  0.2898  1482.6699  0.131173 -347.449867 -347.439674 -347.438730 -347.485394  36.991 -1773.801653 -1782.516498 -1791.999414 -1660.467253
36017    gdb_36018                 C#CCC(CC#C)C#N       3.26133    0.905720    0.768350   3.8392   80.52 -0.2744  0.0175  0.2919  1451.4059  0.120993 -363.556791 -363.546966 -363.546022 -363.592172  34.822 -1692.293254 -1700.349842 -1709.239762 -1585.244611
36018    gdb_36019                 C#CCC(CC#N)C#C       3.19020    0.902290    0.759490   3.7124   80.36 -0.2725  0.0146  0.2871  1453.0969  0.121012 -363.557108 -363.547309 -363.546365 -363.592446  34.798 -1692.492174 -1700.565078 -1709.454998 -1585.416549
36019    gdb_36020                 C#CCC(CC#N)C#N       3.25788    0.904440    0.766910   5.6627   75.50 -0.2889 -0.0015  0.2874  1426.4613  0.110703 -379.661401 -379.651944 -379.651000 -379.696612  32.747 -1609.332799 -1616.731130 -1625.028054 -1508.554854
36020    gdb_36021               C(C#N)C(CC#N)C#N       3.25662    0.902590    0.764690   5.9491   70.46 -0.3447 -0.0199  0.3248  1402.6575  0.100355 -395.764445 -395.755340 -395.754395 -395.799494  30.742 -1525.389665 -1532.119699 -1539.823000 -1430.887437
36021    gdb_36022                C#CCC1(CC1)CC#C       1.91546    1.382260    0.950290   0.7114   86.15 -0.2593  0.0485  0.3078  1295.8796  0.155980 -348.675507 -348.665771 -348.664826 -348.710344  36.638 -1915.050164 -1925.828886 -1936.497167 -1787.911820
36022    gdb_36023                C#CCC1(CN1)CC#C       1.79557    1.658090    1.020140   1.7814   81.76 -0.2424  0.0396  0.2820  1209.1238  0.144630 -364.712281 -364.702605 -364.701660 -364.747528  35.708 -1789.522009 -1799.449201 -1809.524485 -1669.018318
36023    gdb_36024                C#CCC1(CO1)CC#C       1.90835    1.426760    0.961380   1.5100   78.72 -0.2582  0.0426  0.3007  1250.8207  0.131978 -384.599626 -384.590138 -384.589194 -384.634487  34.931 -1731.100921 -1740.257532 -1749.740448 -1617.092576
36024    gdb_36025                C#CCC1(CC1)CC#N       1.91302    1.401250    0.957110   3.8286   81.08 -0.2726  0.0303  0.3029  1265.5739  0.145934 -364.784048 -364.774728 -364.773784 -364.818664  34.410 -1834.556447 -1844.707033 -1854.782945 -1713.656798
36025    gdb_36026                C#CCC1(CC#N)CN1       1.92133    1.595890    1.031800   4.7565   76.95 -0.2626  0.0219  0.2844  1178.7166  0.134522 -380.820537 -380.811278 -380.810334 -380.855517  33.509 -1708.849452 -1718.149135 -1727.632051 -1594.555590
36026    gdb_36027                C#CCC1(CC#N)CO1       1.99651    1.596970    1.037110   5.1767   73.42 -0.2681  0.0198  0.2879  1155.4435  0.121582 -400.701631 -400.692447 -400.691503 -400.736463  32.853 -1646.505805 -1654.963999 -1663.853919 -1538.856636
36027    gdb_36028                C1CC1(CC#N)CC#N       1.93812    1.400040    0.961650   4.4711   76.02 -0.3174  0.0159  0.3333  1237.9791  0.135563 -380.891306 -380.882322 -380.881378 -380.925807  32.375 -1753.257636 -1762.729884 -1772.212800 -1638.663197
36028    gdb_36029              C1C(N1)(CC#N)CC#N       1.87160    1.644060    1.031490   7.2109   72.31 -0.2794  0.0056  0.2850  1156.9353  0.124074 -396.925749 -396.916805 -396.915861 -396.960652  31.546 -1626.266757 -1634.874926 -1643.764846 -1518.301951
36029    gdb_36030              C1C(O1)(CC#N)CC#N       1.96954    1.608740    1.035850   7.9059   68.79 -0.3026  0.0010  0.3036  1138.0378  0.111299 -416.805859 -416.797024 -416.796080 -416.840767  30.797 -1563.305642 -1571.093656 -1579.390580 -1462.081537
36030    gdb_36031               C#CCC1(CC1)C2CC2       2.99654    1.095060    0.924780   0.5655   88.21 -0.2469  0.0538  0.3007  1341.5281  0.181076 -349.891646 -349.882272 -349.881328 -349.926267  36.070 -2050.336712 -2063.119698 -2074.974598 -1909.691865
36031    gdb_36032               C#CCC1(CC1)C1CO1       3.90482    1.011350    0.902670   1.5425   80.49 -0.2618  0.0491  0.3110  1312.1768  0.157115 -385.818294 -385.809189 -385.808245 -385.852383  34.232 -1867.974439 -1879.148492 -1889.817400 -1740.110695
36032    gdb_36033               C#CCC1(CC1)N2CC2       3.76483    1.057460    0.932420   1.1365   84.68 -0.2251  0.0534  0.2785  1303.5945  0.169037 -365.927409 -365.918278 -365.917334 -365.961264  35.171 -1924.174145 -1936.220435 -1947.482339 -1789.426000
36033    gdb_36034               C#CCC1(CN1)C1CN1       3.14422    1.109740    0.936310   2.4525   81.04 -0.2411  0.0349  0.2760  1284.7156  0.158856 -381.974330 -381.965335 -381.964391 -382.008336  34.022 -1805.013323 -1816.255775 -1826.924683 -1676.737306
36034    gdb_36035               C#CCC1(CN1)C1CO1       3.68682    1.071960    0.932280   2.0673   77.22 -0.2462  0.0391  0.2853  1266.6665  0.146069 -401.860578 -401.851648 -401.850704 -401.894627  33.187 -1745.903858 -1756.298545 -1766.374457 -1624.392388
36035    gdb_36036               C#CCC1(CO1)C1CC1       2.51349    1.244880    0.994320   1.2197   80.26 -0.2595  0.0469  0.3064  1254.0494  0.157259 -385.822263 -385.813198 -385.812253 -385.856441  34.225 -1870.465022 -1881.664175 -1892.332456 -1742.657126
36036    gdb_36037               C#CCC1(CO1)C1CN1       4.05453    1.037050    0.923430   1.9120   76.79 -0.2485  0.0452  0.2937  1280.1958  0.146044 -401.860426 -401.851486 -401.850542 -401.894432  33.262 -1745.808477 -1756.196888 -1766.272800 -1624.270023
36037    gdb_36038               C#CCC1(CO1)C1CO1       2.49865    1.299020    1.006280   2.4455   73.16 -0.2591  0.0420  0.3010  1202.0144  0.133117 -421.741300 -421.732402 -421.731458 -421.775636  32.534 -1683.326778 -1692.852992 -1702.335908 -1568.732967
36038    gdb_36039               C1CC1C2(CC2)CC#N       3.00172    1.102580    0.930700   3.9554   83.02 -0.2635  0.0343  0.2978  1310.1400  0.170830 -366.000296 -365.991277 -365.990333 -366.034835  33.953 -1969.911393 -1982.027965 -1993.289869 -1835.592464
36039    gdb_36040               N#CCC1(CC1)C1CN1       3.76641    1.020620    0.903860   2.5328   79.01 -0.2543  0.0282  0.2825  1301.9883  0.159672 -382.042117 -382.033307 -382.032363 -382.076083  32.900 -1847.550276 -1858.908816 -1869.577724 -1719.249158
36040    gdb_36041               N#CCC1(CC1)C1CO1       3.90915    1.016950    0.907120   3.4671   75.46 -0.2812  0.0289  0.3101  1280.8189  0.146868 -401.926177 -401.917430 -401.916486 -401.960159  32.128 -1787.067821 -1797.577342 -1807.653254 -1665.514308
36041    gdb_36042               C1CC1(CC#N)N2CC2       3.76893    1.063350    0.937590   4.0177   79.56 -0.2391  0.0337  0.2728  1272.4156  0.158789 -382.035997 -382.027218 -382.026273 -382.069749  33.073 -1843.709921 -1855.087914 -1865.756194 -1715.274516
36042    gdb_36043               N#CCC1(CN1)C1CC1       3.80119    1.041900    0.923170   3.2447   79.33 -0.2561  0.0225  0.2786  1290.8715  0.159767 -382.047360 -382.038575 -382.037631 -382.081245  32.858 -1850.840306 -1862.214534 -1872.883442 -1722.488360
36043    gdb_36044               N#CCC1(CN1)C1CN1       3.89774    1.044140    0.931640   2.0345   75.44 -0.2499  0.0163  0.2662  1260.7875  0.148769 -398.086972 -398.078348 -398.077404 -398.120771  31.797 -1727.093021 -1737.679098 -1747.755010 -1605.064483
36044    gdb_36045               N#CCC1(CN1)C1CO1       3.67313    1.081790    0.936370   3.1039   72.17 -0.2604  0.0184  0.2788  1235.9122  0.135720 -417.967394 -417.958807 -417.957862 -418.001348  31.146 -1664.327688 -1674.048430 -1683.530718 -1549.133978
36045    gdb_36046               N#CCC1(CO1)C1CC1       2.52134    1.251790    0.996320   2.3518   75.38 -0.2844  0.0263  0.3107  1226.3819  0.146935 -401.930092 -401.921380 -401.920436 -401.964157  32.165 -1789.524519 -1800.056002 -1810.131914 -1668.023088
36046    gdb_36047               N#CCC1(CO1)C1CN1       4.06894    1.042840    0.927640   3.3481   71.82 -0.2608  0.0241  0.2849  1249.1735  0.135770 -417.967709 -417.959130 -417.958186 -418.001579  31.175 -1664.525353 -1674.251115 -1683.734031 -1549.278933
36047    gdb_36048               N#CCC1(CO1)C1CO1       2.50990    1.306600    1.008660   3.0035   68.32 -0.2763  0.0212  0.2975  1174.4745  0.122807 -437.848425 -437.839889 -437.838944 -437.882602  30.474 -1601.944508 -1610.808700 -1619.697993 -1493.628297
36048    gdb_36049                C#CC1(CCC1)CC#N       2.14003    1.426370    1.041020   4.1162   81.72 -0.2695  0.0244  0.2939  1199.5863  0.146540 -364.784694 -364.775656 -364.774712 -364.818656  33.647 -1834.961818 -1845.289361 -1855.365273 -1713.651778
36049    gdb_36050                C#CC1(CC#N)CCN1       2.43246    1.337290    1.066210   4.4641   78.17 -0.2458  0.0194  0.2651  1172.3898  0.135307 -380.826235 -380.817305 -380.816360 -380.860220  32.841 -1712.424998 -1721.931132 -1731.413420 -1597.506765
36050    gdb_36051                C#CC1(CC#N)CCO1       2.34523    1.398810    1.069960   5.3972   74.67 -0.2712  0.0057  0.2769  1152.3191  0.122365 -400.704204 -400.695274 -400.694330 -400.738625  31.996 -1648.120386 -1656.737967 -1665.627887 -1540.213310
36051    gdb_36052                C#CC1(COC1)CC#N       2.19629    1.418910    1.037550   3.2506   74.18 -0.2707  0.0145  0.2852  1161.1786  0.122760 -400.700814 -400.691992 -400.691048 -400.734825  31.768 -1645.993130 -1654.678482 -1663.568402 -1537.828776
36052    gdb_36053                C#CCC1(CCC1)C#C       2.13225    1.416790    1.037250   0.9153   86.72 -0.2535  0.0424  0.2959  1226.5234  0.156723 -348.676602 -348.667188 -348.666244 -348.710699  35.800 -1915.737286 -1926.718066 -1937.386974 -1788.134586
36053    gdb_36054                C#CCC1(CCC1)C#N       2.17765    1.411920    1.046690   4.1036   81.37 -0.2742  0.0247  0.2989  1199.9779  0.146606 -364.784740 -364.775691 -364.774747 -364.818707  33.599 -1834.990683 -1845.311324 -1855.387236 -1713.683781
36054    gdb_36055                C#CCC1(CCN1)C#N       2.15791    1.475260    1.072640   4.6892   78.02 -0.2490  0.0142  0.2632  1163.2372  0.135216 -380.823310 -380.814411 -380.813467 -380.857144  32.853 -1710.589534 -1720.115121 -1729.598037 -1595.576547
36055    gdb_36056                C#CCC1(CCO1)C#C       2.34153    1.386930    1.066850   2.1092   79.60 -0.2516  0.0215  0.2731  1179.1039  0.132558 -384.596731 -384.587422 -384.586478 -384.631292  34.137 -1729.284282 -1738.553218 -1748.036134 -1615.087684
36056    gdb_36057                C#CCC1(CCO1)C#N       2.41261    1.379460    1.079060   4.2721   74.49 -0.2697  0.0024  0.2721  1152.0847  0.122268 -400.702359 -400.693397 -400.692453 -400.736717  32.080 -1646.962631 -1655.560132 -1664.450052 -1539.016023
36057    gdb_36058                C#CCC1(COC1)C#C       2.18848    1.408900    1.034880   1.1827   79.06 -0.2559  0.0321  0.2880  1187.6708  0.132963 -384.593857 -384.584645 -384.583701 -384.628075  33.898 -1727.480821 -1736.810625 -1746.293541 -1613.068988
36058    gdb_36059                C#CCC1(COC1)C#N       2.23682    1.404270    1.044690   2.7320   73.99 -0.2734  0.0125  0.2858  1161.1760  0.122752 -400.699924 -400.691068 -400.690124 -400.734010  31.754 -1645.434647 -1654.098664 -1662.988584 -1537.317356
36059    gdb_36060              C1CC(C1)(CC#N)C#N       2.15515    1.427920    1.047510   5.9805   76.38 -0.3210  0.0060  0.3269  1175.9264  0.136343 -380.890280 -380.881600 -380.880656 -380.924070  31.541 -1752.613812 -1762.276823 -1771.759739 -1637.573214
36060    gdb_36061                N#CCC1(CCN1)C#N       2.14656    1.485650    1.071350   6.1784   73.09 -0.2645 -0.0045  0.2600  1141.1076  0.124818 -396.928072 -396.919512 -396.918568 -396.961782  30.887 -1627.724461 -1636.573592 -1645.463512 -1519.011036
36061    gdb_36062                N#CCC1(CCO1)C#N       2.38363    1.394050    1.078230   6.9073   69.54 -0.2961 -0.0151  0.2810  1129.0670  0.111998 -416.807054 -416.798461 -416.797517 -416.841231  30.033 -1564.055515 -1571.995386 -1580.292310 -1462.372701
36062    gdb_36063              C1C(CN1)(CC#N)C#N       2.17927    1.443170    1.050870   5.6087   72.96 -0.2624  0.0029  0.2653  1149.9762  0.125247 -396.927642 -396.919138 -396.918194 -396.961265  30.583 -1627.454632 -1636.338904 -1645.228824 -1518.686614
36063    gdb_36064              C1C(CO1)(CC#N)C#N       2.21224    1.421450    1.044610   4.3401   69.13 -0.2890 -0.0060  0.2830  1137.5509  0.112420 -416.804245 -416.795757 -416.794813 -416.838120  29.743 -1562.292842 -1570.298602 -1578.595526 -1460.420521
36064    gdb_36065           C#CCC12C3C4C(C13)N24       4.92130    1.198160    1.124860   1.4744   75.91 -0.2173  0.0425  0.2598  1083.9370  0.122985 -363.450385 -363.442959 -363.442014 -363.482606  28.961 -1625.522531 -1635.084514 -1643.973806 -1516.490960
36065    gdb_36066             C#CCC12C3C4C1N4C23       4.40287    1.200870    1.115400   2.0622   76.14 -0.2157  0.0457  0.2615  1097.8593  0.123024 -363.446472 -363.439048 -363.438104 -363.478746  28.897 -1623.067089 -1632.630326 -1641.520246 -1514.068775
36066    gdb_36067             C#CCC12C3C4C3C1C24       4.26809    1.197360    1.117310   0.5751   80.18 -0.2250  0.0541  0.2791  1116.6405  0.134497 -347.404279 -347.396717 -347.395773 -347.436608  29.981 -1745.194773 -1755.560594 -1765.043510 -1629.853599
36067    gdb_36068             C#CCC12C3C4C3N1C24       4.47369    1.187500    1.117020   1.5438   76.07 -0.2178  0.0471  0.2649  1101.6503  0.122988 -363.449846 -363.442431 -363.441487 -363.482097  28.980 -1625.184304 -1634.753189 -1643.643109 -1516.171558
36068    gdb_36069           N#CCC12C3C4C(C13)N24       4.97916    1.195230    1.125270   2.6371   71.03 -0.2318  0.0213  0.2531  1059.3042  0.112736 -379.557836 -379.550777 -379.549832 -379.589963  26.843 -1544.344830 -1553.247927 -1561.544224 -1441.631646
36069    gdb_36070             N#CCC12C3C4C1N4C23       4.48541    1.191340    1.113120   4.6609   71.28 -0.2298  0.0249  0.2546  1075.3055  0.112791 -379.553968 -379.546927 -379.545983 -379.586047  26.782 -1541.917625 -1550.832018 -1559.128942 -1439.174321
36070    gdb_36071             N#CCC12C3C4C3C1C24       4.33387    1.192690    1.118540   3.9386   75.27 -0.2395  0.0338  0.2733  1091.4125  0.124309 -363.513035 -363.505860 -363.504916 -363.545176  27.836 -1664.835970 -1674.555457 -1683.445377 -1555.754198
36071    gdb_36072             N#CCC12C3C4C3N1C24       4.54771    1.181110    1.116930   2.9829   71.20 -0.2324  0.0263  0.2588  1077.2307  0.112740 -379.557693 -379.550656 -379.549712 -379.589772  26.868 -1544.255096 -1553.171999 -1561.468923 -1441.511792
36072    gdb_36073               C#CCC12C3CC1CC23       3.54164    1.210000    1.114530   0.4744   84.19 -0.2418  0.0558  0.2976  1161.9601  0.159461 -348.670186 -348.662249 -348.661305 -348.702951  31.337 -1911.711189 -1923.618799 -1934.287707 -1783.272646
36073    gdb_36074               C#CCC12C3CC1CN23       3.69224    1.236460    1.145430   1.7682   80.35 -0.2360  0.0510  0.2870  1124.0869  0.147697 -364.710329 -364.702507 -364.701562 -364.743025  30.517 -1788.297111 -1799.387705 -1809.462990 -1666.192645
36074    gdb_36075               C#CCC12C3CC1OC23       3.68344    1.203770    1.106970   1.9264   76.86 -0.2304  0.0506  0.2810  1134.2555  0.135116 -384.582195 -384.574464 -384.573519 -384.614891  29.983 -1720.162811 -1730.421956 -1739.904244 -1604.795909
36075    gdb_36076               C#CCC12C3CN1CC23       4.00198    1.146270    1.140150   1.2184   80.36 -0.2267  0.0471  0.2738  1145.3192  0.147814 -364.699477 -364.691679 -364.690735 -364.732099  30.465 -1781.487383 -1792.593038 -1802.668950 -1659.336481
36076    gdb_36077               N#CCC12C3CC1CC23       3.57871    1.207910    1.115360   3.7773   79.32 -0.2581  0.0356  0.2937  1136.6213  0.149294 -364.778968 -364.771412 -364.770468 -364.811581  29.198 -1831.368701 -1842.626213 -1852.702125 -1709.212152
36077    gdb_36078               N#CCC12C3CC1CN23       3.73086    1.235390    1.147310   4.2059   75.49 -0.2512  0.0302  0.2814  1098.6527  0.137502 -380.818251 -380.810811 -380.809867 -380.850758  28.398 -1707.414966 -1717.856088 -1727.339004 -1591.569274
36078    gdb_36079               N#CCC12C3CC1OC23       3.73282    1.196300    1.104190   4.6293   72.03 -0.2445  0.0294  0.2739  1111.5525  0.124925 -400.689770 -400.682428 -400.681484 -400.722254  27.855 -1639.062921 -1648.676986 -1657.566906 -1529.940361
36079    gdb_36080               N#CCC12C3CN1CC23       3.71075    1.245930    1.153390   4.6494   75.60 -0.2385  0.0318  0.2704  1093.5309  0.137561 -380.806540 -380.799115 -380.798171 -380.838986  28.396 -1700.066208 -1710.516743 -1719.999659 -1584.182239
36080    gdb_36081              C#CCC12CC(C1)C=C2       3.66371    1.188590    1.109600   0.6268   84.96 -0.2256  0.0135  0.2391  1162.1494  0.159256 -348.687600 -348.679685 -348.678740 -348.720123  31.929 -1922.638630 -1934.560046 -1945.228327 -1794.048231
36081    gdb_36082              C#CCC12CC(O1)C=C2       3.75575    1.241210    1.137790   1.9772   77.41 -0.2361 -0.0008  0.2353  1109.3098  0.134829 -384.605087 -384.597333 -384.596389 -384.637536  30.701 -1734.527747 -1744.772459 -1754.255375 -1619.005850
36082    gdb_36083              N#CCC12CC(C1)C=C2       3.70306    1.187690    1.109630   3.9953   79.93 -0.2383  0.0004  0.2388  1136.7457  0.149109 -364.796294 -364.788764 -364.787820 -364.828646  29.776 -1842.240922 -1853.514749 -1863.590661 -1719.920593
36083    gdb_36084              N#CCC12CC(N1)C=C2       3.76201    1.213200    1.122990   5.0965   76.43 -0.2409 -0.0054  0.2354  1109.8418  0.137456 -380.828002 -380.820569 -380.819624 -380.860310  29.110 -1713.533806 -1723.979321 -1733.461610 -1597.563240
36084    gdb_36085              N#CCC12CC(O1)C=C2       3.79628    1.242520    1.139540   4.9746   72.40 -0.2500 -0.0143  0.2357  1083.1196  0.124602 -400.712685 -400.705304 -400.704359 -400.744999  28.585 -1653.442289 -1663.031882 -1671.921174 -1544.213053
36085    gdb_36086               C#CCC12CC(C1)CC2       3.50095    1.144050    1.072150   0.6379   87.23 -0.2580  0.0558  0.3137  1221.4236  0.183678 -349.919196 -349.910998 -349.910054 -349.951957  33.079 -2067.624585 -2081.145521 -2093.000421 -1925.812571
36086    gdb_36087               C#CCC12CC(C1)CO2       3.62287    1.185510    1.124140   1.9054   80.39 -0.2390  0.0550  0.2940  1159.6137  0.159394 -385.836798 -385.828839 -385.827895 -385.869392  31.690 -1879.585865 -1891.479043 -1902.147951 -1750.783995
36087    gdb_36088               C#CCC12CC(C1)OC2       3.61459    1.158600    1.084520   1.6129   79.88 -0.2382  0.0488  0.2870  1173.0128  0.159485 -385.834462 -385.826495 -385.825551 -385.867090  31.655 -1878.120004 -1890.008162 -1900.677070 -1749.339470
36088    gdb_36089               C#CCC12CC(CC1)O2       3.58702    1.195970    1.101550   1.8963   80.06 -0.2447  0.0508  0.2955  1166.0799  0.159333 -385.841231 -385.833192 -385.832248 -385.873886  31.877 -1882.367613 -1894.210590 -1904.879498 -1753.604021
36089    gdb_36090               N#CCC12CC(C1)CC2       3.53019    1.146620    1.074500   3.9756   82.23 -0.3038  0.0357  0.3396  1193.6031  0.173585 -366.028292 -366.020486 -366.019542 -366.060860  30.913 -1987.479135 -2000.356875 -2011.618779 -1851.923386
36090    gdb_36091               N#CCC12CC(C1)CO2       3.65074    1.191990    1.130120   4.9345   75.46 -0.2537  0.0347  0.2884  1129.9834  0.149287 -401.945406 -401.937843 -401.936898 -401.977788  29.533 -1799.134191 -1810.386683 -1820.461967 -1676.576664
36091    gdb_36092               N#CCC12CC(C1)OC2       3.65192    1.157880    1.085660   3.9269   74.98 -0.2505  0.0279  0.2784  1146.9115  0.149278 -401.942408 -401.934809 -401.933865 -401.974894  29.543 -1797.252919 -1808.482821 -1818.558733 -1674.760653
36092    gdb_36093               N#CCC12CC(CC1)O2       3.61729    1.200670    1.105770   4.9499   75.05 -0.2599  0.0300  0.2899  1137.5522  0.149106 -401.949266 -401.941590 -401.940646 -401.981804  29.770 -1801.556376 -1812.737959 -1822.813871 -1679.096740
36093    gdb_36094               C#CCC12CC1C1CC21       3.49250    1.149240    1.033830   0.7480   84.14 -0.2107  0.0510  0.2616  1216.3887  0.158226 -348.646755 -348.638543 -348.637599 -348.679690  32.715 -1897.008025 -1908.743071 -1919.411979 -1768.676160
36094    gdb_36095               C#CCC12CC1C1CN21       4.65350    1.101500    1.019980   1.2082   80.56 -0.2221  0.0507  0.2728  1192.4561  0.146546 -364.688251 -364.680203 -364.679259 -364.720902  31.804 -1774.442967 -1785.391744 -1795.467656 -1652.310263
36095    gdb_36096               C#CCC12CC1C1NC21       3.58051    1.154640    1.040650   1.8263   80.84 -0.2091  0.0499  0.2590  1190.7179  0.146653 -364.686722 -364.678650 -364.677706 -364.719593  31.929 -1773.483506 -1784.417223 -1794.493135 -1651.488854
36096    gdb_36097               C#CCC12CC1C1OC21       3.64182    1.156280    1.044660   1.9529   76.75 -0.2332  0.0433  0.2766  1169.9451  0.133984 -384.571430 -384.563459 -384.562515 -384.604270  31.137 -1713.407677 -1723.516219 -1732.999135 -1598.131136
36097    gdb_36098               C#CCC12CC1N1CC21       3.64999    1.138180    1.035370   1.1000   80.58 -0.2232  0.0438  0.2670  1197.0447  0.146608 -364.684784 -364.676709 -364.675765 -364.717682  31.744 -1772.267394 -1783.199228 -1793.275140 -1650.289684
36098    gdb_36099               C#CCC12CN1C1CC21       3.27126    1.318500    1.113420   1.6202   80.02 -0.2219  0.0510  0.2729  1129.1143  0.146440 -364.686689 -364.678627 -364.677683 -364.719390  31.877 -1773.462798 -1784.402790 -1794.478702 -1651.361470
36099    gdb_36100               C#CCC12NC1C1CC21       3.34758    1.245970    1.074640   1.3143   80.25 -0.2078  0.0457  0.2535  1158.7419  0.146664 -364.688239 -364.680189 -364.679244 -364.720978  31.934 -1774.435437 -1785.382959 -1795.458244 -1652.357954
36100    gdb_36101               C#CCC12NC1C1NC21       3.71711    1.154100    1.049160   2.9962   77.60 -0.2031  0.0423  0.2454  1170.2399  0.134715 -380.717046 -380.709067 -380.708122 -380.749883  31.277 -1643.907918 -1654.010813 -1663.493101 -1528.269304
36101    gdb_36102               C#CCC12NC1C1OC21       3.78119    1.156400    1.053510   3.4158   73.49 -0.2242  0.0362  0.2605  1149.1757  0.122103 -400.601656 -400.593784 -400.592840 -400.634472  30.446 -1583.770593 -1593.052078 -1601.941998 -1474.856366
36102    gdb_36103               C#CCC12OC1C1CC21       3.47874    1.225150    1.067880   1.4352   76.18 -0.2317  0.0456  0.2774  1150.6855  0.133957 -384.575743 -384.567784 -384.566840 -384.608502  31.210 -1716.114123 -1726.230196 -1735.713112 -1600.786754
36103    gdb_36104               C#CCC12OC1C1NC21       3.49820    1.236560    1.072050   2.8584   72.84 -0.2235  0.0430  0.2666  1127.1412  0.122156 -400.605236 -400.597382 -400.596438 -400.637933  30.506 -1586.017075 -1595.309856 -1604.199776 -1477.028174
36104    gdb_36105               C#CCC12OC1C1OC21       3.77102    1.195370    1.068210   3.3332   69.58 -0.2554  0.0296  0.2850  1120.1392  0.109426 -420.487037 -420.479257 -420.478313 -420.519811  29.713 -1524.117077 -1532.567741 -1540.864665 -1421.914059
36105    gdb_36106               N#CCC12CC1C1CC21       3.55120    1.142070    1.032280   4.1228   79.13 -0.2252  0.0309  0.2561  1192.1271  0.148061 -364.755621 -364.747798 -364.746854 -364.788361  30.569 -1816.718249 -1827.808215 -1837.884127 -1694.641393
36106    gdb_36107               N#CCC12CC1C1CN21       3.57721    1.188220    1.076820   4.8222   75.81 -0.2377  0.0267  0.2644  1143.5148  0.136325 -380.795197 -380.787500 -380.786556 -380.827861  29.699 -1692.948373 -1703.228226 -1712.711142 -1577.201201
36107    gdb_36108               N#CCC12CC1C1NC21       3.64841    1.145250    1.037670   4.6809   75.84 -0.2227  0.0298  0.2525  1167.6131  0.136516 -380.795337 -380.787665 -380.786721 -380.827996  29.758 -1693.036225 -1703.331765 -1712.814681 -1577.285915
36108    gdb_36109               N#CCC12CC1C1OC21       3.71932    1.144170    1.040410   4.6594   71.78 -0.2491  0.0232  0.2723  1148.1093  0.123833 -400.679321 -400.671747 -400.670803 -400.711945  28.976 -1632.506079 -1641.974562 -1650.864482 -1523.471370
36109    gdb_36110               N#CCC12CC1N1CC21       3.72198    1.128740    1.032850   2.7515   75.66 -0.2372  0.0233  0.2606  1173.6743  0.136361 -380.792937 -380.785239 -380.784295 -380.825644  29.644 -1691.530203 -1701.809428 -1711.292344 -1575.810013
36110    gdb_36111               N#CCC12CN1C1CC21       3.30021    1.327020    1.121130   4.2509   75.10 -0.2363  0.0306  0.2670  1099.6297  0.136220 -380.794947 -380.787259 -380.786315 -380.827498  29.754 -1692.791496 -1703.076996 -1712.559912 -1576.973415
36111    gdb_36112               N#CCC12NC1C1CC21       3.38552    1.246530    1.079090   2.6677   75.45 -0.2220  0.0252  0.2472  1131.3213  0.136385 -380.796015 -380.788330 -380.787386 -380.828616  29.843 -1693.461676 -1703.749058 -1713.231974 -1577.674970
36112    gdb_36113               N#CCC12NC1C1NC21       3.78635    1.144540    1.043690   5.5185   72.71 -0.2168  0.0215  0.2384  1148.6722  0.124413 -396.824340 -396.816736 -396.815791 -396.856979  29.209 -1562.631697 -1572.080727 -1580.970020 -1453.246211
36113    gdb_36114               N#CCC12NC1C1OC21       3.86154    1.144010    1.046660   5.6685   68.63 -0.2396  0.0155  0.2551  1128.9405  0.111772 -416.708295 -416.700792 -416.699848 -416.740922  28.396 -1502.083354 -1510.707210 -1519.004134 -1399.427901
36114    gdb_36115               N#CCC12OC1C1CC21       3.52828    1.221860    1.070780   2.1631   71.40 -0.2458  0.0244  0.2702  1124.4876  0.123688 -400.683076 -400.675484 -400.674540 -400.715700  29.115 -1634.862375 -1644.319564 -1653.209484 -1525.827667
36115    gdb_36116               N#CCC12OC1C1NC21       3.54706    1.234410    1.075610   1.3780   68.11 -0.2363  0.0219  0.2582  1100.4455  0.111861 -416.712509 -416.705021 -416.704076 -416.745071  28.420 -1504.727676 -1513.360945 -1521.657242 -1402.031436
36116    gdb_36117               N#CCC12OC1C1OC21       3.85275    1.182880    1.061990   5.7442   64.72 -0.2703  0.0096  0.2799  1099.8445  0.099132 -436.593242 -436.585834 -436.584890 -436.625846  27.635 -1442.157499 -1449.952416 -1457.656344 -1346.225178
36117    gdb_36118                C#CCC12CC1C=CC2       3.88630    1.112860    0.990300   0.5004   85.35 -0.2277  0.0203  0.2480  1232.1092  0.159160 -348.719548 -348.711313 -348.710369 -348.752439  32.500 -1942.686288 -1954.406901 -1965.075809 -1814.326812
36118    gdb_36119                C#CCC12CC1N=CO2       4.24908    1.140980    1.034670   1.2539   73.59 -0.2472  0.0127  0.2598  1150.5595  0.123853 -400.707733 -400.699917 -400.698973 -400.740483  29.803 -1650.334865 -1659.651491 -1668.541411 -1541.379222
36119    gdb_36120                C#CCC12CC=CC1N2       3.95688    1.133470    1.000670   1.7926   81.53 -0.2296  0.0045  0.2341  1204.2014  0.147853 -364.763086 -364.754981 -364.754036 -364.795912  31.670 -1821.402603 -1832.315612 -1842.390897 -1699.379713
36120    gdb_36121                C#CCC12CC=CC1O2       4.07974    1.136530    1.005820   1.9712   77.71 -0.2455 -0.0007  0.2448  1187.0165  0.134774 -384.644270 -384.636216 -384.635272 -384.677125  31.117 -1759.115432 -1769.171892 -1778.654808 -1643.848304
36121    gdb_36122                N#CCC12CC1C=CC2       3.92189    1.113110    0.991060   3.8886   80.32 -0.2407  0.0088  0.2495  1204.8722  0.148988 -364.828416 -364.820565 -364.819621 -364.861131  30.360 -1862.397766 -1873.470163 -1883.546075 -1740.305223
36122    gdb_36123                N#CCC12CC1N=CO2       4.28503    1.142860    1.035010   2.7906   68.76 -0.2628 -0.0003  0.2625  1123.5043  0.113576 -416.814882 -416.807441 -416.806497 -416.847457  27.715 -1568.967655 -1577.630417 -1585.927341 -1466.279573
36123    gdb_36124                N#CCC12CC=CC1N2       3.99515    1.134920    1.002180   4.4761   76.52 -0.2445 -0.0071  0.2374  1176.5723  0.137640 -380.871823 -380.864093 -380.863149 -380.904500  29.543 -1741.031878 -1751.291023 -1760.773939 -1625.292863
36124    gdb_36125                N#CCC12CC=CC1O2       4.12080    1.137260    1.005890   4.6759   72.78 -0.2604 -0.0129  0.2475  1160.4595  0.124525 -400.751900 -400.744218 -400.743274 -400.784600  29.016 -1678.050055 -1687.450767 -1696.340687 -1569.063037
36125    gdb_36126                C#CCC12CC1CC=C2       3.87241    1.102920    0.984780   0.7814   86.11 -0.2290  0.0207  0.2497  1246.7015  0.159105 -348.719843 -348.711567 -348.710623 -348.752815  32.562 -1942.871403 -1954.566288 -1965.235196 -1814.562755
36126    gdb_36127                C#CCC12CC1OC=N2       4.15457    1.183620    1.056880   1.0173   72.97 -0.2472  0.0112  0.2584  1124.2778  0.124000 -400.709036 -400.701298 -400.700354 -400.741525  29.750 -1651.152509 -1660.518081 -1669.408001 -1542.033086
36127    gdb_36128                C#CCC12NC1CC=C2       4.03600    1.107550    0.992780   1.6745   82.52 -0.2335  0.0149  0.2484  1223.2504  0.147612 -364.759034 -364.750903 -364.749959 -364.791946  31.751 -1818.859937 -1829.756631 -1839.832543 -1696.891013
36128    gdb_36129                C#CCC12OC1CC=C2       4.06133    1.130670    1.001230   2.0686   78.53 -0.2468  0.0016  0.2484  1199.3654  0.134750 -384.644525 -384.636466 -384.635522 -384.677379  31.122 -1759.275447 -1769.328769 -1778.811685 -1644.007692
36129    gdb_36130                N#CCC12CC1CC=C2       3.90804    1.102550    0.985010   4.2085   80.96 -0.2424  0.0080  0.2504  1219.6392  0.148918 -364.828681 -364.820782 -364.819838 -364.861504  30.430 -1862.564056 -1873.606332 -1883.682244 -1740.539284
36130    gdb_36131                N#CCC12CC1OC=N2       4.19030    1.187540    1.060800   2.6033   68.08 -0.2625 -0.0026  0.2599  1096.1519  0.113704 -416.816542 -416.809156 -416.808212 -416.848945  27.658 -1570.009320 -1578.706595 -1587.003519 -1467.213306
36131    gdb_36132                N#CCC12CN1CC=C2       4.00273    1.126040    1.004550   3.6073   77.37 -0.2374 -0.0030  0.2344  1184.8976  0.137097 -380.865982 -380.858241 -380.857296 -380.898725  29.534 -1737.366598 -1747.618840 -1757.101129 -1621.668999
36132    gdb_36133                N#CCC12NC1CC=C2       4.07206    1.106370    0.990360   4.6321   77.46 -0.2479  0.0018  0.2497  1198.1305  0.137307 -380.866678 -380.858915 -380.857970 -380.899424  29.686 -1737.803344 -1748.041781 -1757.524070 -1622.107627
36133    gdb_36134                N#CCC12OC1CC=C2       4.10172    1.131040    1.000370   5.0604   73.46 -0.2603 -0.0118  0.2486  1173.1113  0.124499 -400.752063 -400.744375 -400.743431 -400.784778  29.021 -1678.152339 -1687.549286 -1696.439206 -1569.174733
36134    gdb_36135                 C#CCC12CC1CCC2       3.67853    1.064200    0.958790   0.7667   87.40 -0.2552  0.0553  0.3105  1304.3377  0.183175 -349.929513 -349.920901 -349.919957 -349.962786  34.026 -2074.098595 -2087.359743 -2099.214643 -1932.607866
36135    gdb_36136                 C#CCC12CC1CCO2       3.89439    1.126730    1.009190   1.1975   79.89 -0.2304  0.0522  0.2826  1221.3337  0.159046 -385.847844 -385.839479 -385.838535 -385.880834  32.547 -1886.517330 -1898.155739 -1908.824647 -1757.963953
36136    gdb_36137                 C#CCC12CC1COC2       3.79602    1.083150    0.975050   1.5459   80.44 -0.2517  0.0488  0.3006  1249.0633  0.159237 -385.848191 -385.839815 -385.838870 -385.881370  32.312 -1886.735075 -1898.366582 -1909.034863 -1758.300298
36137    gdb_36138                 C#CCC12CC1OCC2       3.88157    1.060640    0.962010   0.7937   79.84 -0.2298  0.0509  0.2807  1259.3327  0.158989 -385.843788 -385.835355 -385.834411 -385.877042  32.572 -1883.972153 -1895.567892 -1906.236800 -1755.584439
36138    gdb_36139                 C#CCC12CC1OCO2       4.03564    1.142780    1.025720   0.7196   72.44 -0.2319  0.0451  0.2770  1169.9388  0.134730 -421.764622 -421.756440 -421.755496 -421.797582  31.106 -1697.961543 -1707.937053 -1717.419969 -1582.504279
36139    gdb_36140                 C#CCC12CCCC1N2       3.73815    1.086080    0.968320   2.0053   83.76 -0.2411  0.0568  0.2978  1275.4189  0.171924 -365.974105 -365.965634 -365.964690 -366.007291  33.151 -1953.476305 -1965.936751 -1977.198655 -1818.308356
36140    gdb_36141                 C#CCC12CCCC1O2       3.85754    1.093730    0.977780   2.0120   80.15 -0.2552  0.0511  0.3063  1253.7384  0.158877 -385.859384 -385.850939 -385.849995 -385.892624  32.600 -1893.758784 -1905.346992 -1916.015900 -1765.362285
36141    gdb_36142                 C#CCC12COCC1N2       3.86690    1.106520    0.986170   1.3995   76.78 -0.2486  0.0492  0.2979  1219.3461  0.148057 -401.892478 -401.884277 -401.883333 -401.925536  31.362 -1765.921395 -1776.773536 -1786.849448 -1643.788063
36142    gdb_36143                 C#CCC12COCC1O2       3.96361    1.110030    0.987230   2.4301   73.37 -0.2562  0.0427  0.2989  1204.9398  0.134754 -421.772277 -421.764040 -421.763096 -421.805492  30.907 -1702.765124 -1712.706122 -1722.189038 -1587.467876
36143    gdb_36144                 N#CCC12CC1CCC2       3.70553    1.065290    0.959730   4.1365   82.38 -0.2784  0.0359  0.3144  1276.1197  0.173046 -366.038723 -366.030507 -366.029563 -366.071795  31.872 -1994.024682 -2006.645143 -2017.907047 -1858.785197
36144    gdb_36145                 N#CCC12CC1CCO2       3.84390    1.108660    1.001540   5.2063   75.48 -0.2461  0.0349  0.2810  1212.0179  0.148627 -401.954723 -401.946649 -401.945705 -401.987845  30.549 -1804.980693 -1815.912527 -1825.988439 -1682.887522
36145    gdb_36146                 N#CCC12CC1COC2       3.84260    1.079580    0.974150   4.1758   75.49 -0.2644  0.0285  0.2929  1223.2973  0.149013 -401.956297 -401.948297 -401.947353 -401.989309  30.208 -1805.968392 -1816.946662 -1827.022574 -1683.806195
36146    gdb_36147                 N#CCC12CC1OCC2       3.91241    1.061260    0.962750   2.6178   74.97 -0.2437  0.0310  0.2747  1231.3455  0.148794 -401.952326 -401.944276 -401.943332 -401.985397  30.453 -1803.476554 -1814.423448 -1824.499360 -1681.351380
36147    gdb_36148                 N#CCC12CC1OCO2       4.06619    1.104100    1.005560   3.6580   68.08 -0.2479  0.0287  0.2766  1167.7851  0.124376 -437.870572 -437.862713 -437.861768 -437.903557  29.079 -1615.841950 -1625.130966 -1634.020258 -1506.777748
36148    gdb_36149                 N#CCC12CCCC1N2       3.76918    1.088190    0.970330   4.7650   78.75 -0.2580  0.0369  0.2950  1246.6208  0.161737 -382.083177 -382.075084 -382.074140 -382.116215  31.019 -1873.315795 -1885.124260 -1895.793168 -1744.432349
36149    gdb_36150                 N#CCC12CCCC1O2       3.89312    1.094680    0.977960   4.8945   75.21 -0.2742  0.0302  0.3044  1226.4788  0.148651 -401.967266 -401.959194 -401.958249 -402.000362  30.493 -1812.851538 -1823.784627 -1833.859912 -1690.742052
36150    gdb_36151                 N#CCC12CN1CCC2       3.78498    1.087020    0.975920   3.6171   78.72 -0.2469  0.0334  0.2803  1242.8757  0.161305 -382.076716 -382.068632 -382.067688 -382.109737  31.016 -1869.261460 -1881.075572 -1891.744480 -1740.367346
36151    gdb_36152                 N#CCC12COCC1N2       3.91090    1.105480    0.986720   4.4178   71.86 -0.2644  0.0285  0.2929  1192.5001  0.137801 -418.000299 -417.992465 -417.991521 -418.033213  29.265 -1684.975872 -1695.169128 -1704.652044 -1569.129553
36152    gdb_36153                 N#CCC12COCC1O2       4.01152    1.107880    0.986060   4.9480   68.50 -0.2692  0.0209  0.2901  1179.4496  0.124453 -437.878836 -437.870962 -437.870018 -437.911905  28.842 -1621.027684 -1630.307288 -1639.197208 -1512.016193
36153    gdb_36154             C#CCC12CC3C(C1)C23       4.08029    1.142430    1.113300   0.7872   83.78 -0.2471  0.0520  0.2990  1160.7565  0.159188 -348.670768 -348.662904 -348.661960 -348.703266  31.515 -1912.076399 -1924.029818 -1934.698726 -1783.470312
36154    gdb_36155             C#CCC12CC3C(C1)N23       4.18696    1.159090    1.121690   1.3446   79.96 -0.2452  0.0440  0.2892  1134.6378  0.147810 -364.723006 -364.715255 -364.714311 -364.755525  30.508 -1796.252043 -1807.387190 -1817.463102 -1674.036507
36155    gdb_36156             C#CCC12CC3C(O1)C23       4.24754    1.181680    1.149430   1.9795   76.52 -0.2316  0.0454  0.2769  1107.0237  0.134729 -384.585756 -384.578095 -384.577151 -384.618131  30.217 -1722.397371 -1732.700441 -1742.183357 -1606.829038
36156    gdb_36157               C#CCC12CC3C1N3C2       4.19290    1.139770    1.115780   1.5652   79.83 -0.2364  0.0452  0.2815  1140.7525  0.147564 -364.708523 -364.700777 -364.699833 -364.740998  30.569 -1787.163830 -1798.302115 -1808.378027 -1664.920684
36157    gdb_36158             N#CCC12CC3C(C1)C23       4.12166    1.143450    1.110790   4.1474   78.77 -0.2605  0.0311  0.2916  1135.4944  0.149006 -364.779395 -364.771909 -364.770964 -364.811740  29.388 -1831.636648 -1842.938085 -1853.013369 -1709.311926
36158    gdb_36159             N#CCC12CC3C(C1)N23       4.22591    1.159550    1.118850   2.8996   74.99 -0.2590  0.0230  0.2820  1109.8403  0.137584 -380.830786 -380.823408 -380.822463 -380.863155  28.405 -1715.280791 -1725.760819 -1735.243108 -1599.348504
36159    gdb_36160             N#CCC12CC3C(O1)C23       4.29425    1.184660    1.148570   5.1120   71.52 -0.2466  0.0238  0.2704  1080.9494  0.124502 -400.693228 -400.685941 -400.684997 -400.725467  28.099 -1641.232847 -1650.881425 -1659.771345 -1531.956547
36160    gdb_36161               N#CCC12CC3C1N3C2       4.23918    1.140100    1.112150   3.3540   74.96 -0.2500  0.0238  0.2738  1116.1523  0.137341 -380.816278 -380.808905 -380.807961 -380.848601  28.462 -1706.176891 -1716.660056 -1726.142972 -1590.215738
36161    gdb_36162               C#CCC12CC3C1CC23       3.56434    1.218790    1.113750   0.5798   85.20 -0.2573  0.0559  0.3132  1156.7016  0.158789 -348.646583 -348.638718 -348.637774 -348.679183  31.292 -1896.900094 -1908.852885 -1919.521793 -1768.358013
36162    gdb_36163               C#CCC12CC3C1CN23       3.70076    1.246860    1.139020   1.9695   81.73 -0.2310  0.0525  0.2835  1121.5118  0.146973 -364.678062 -364.670298 -364.669354 -364.710543  30.601 -1768.049278 -1779.176268 -1789.252180 -1645.809897
36163    gdb_36164               C#CCC12CC3C1OC23       3.64851    1.219050    1.108340   1.6457   77.25 -0.2343  0.0506  0.2849  1123.6504  0.134479 -384.559556 -384.551859 -384.550915 -384.592075  30.070 -1705.956635 -1716.237115 -1725.720031 -1590.478664
36164    gdb_36165               C#CCC12CN3C1CC23       3.69261    1.204390    1.109520   1.5475   81.40 -0.2291  0.0495  0.2786  1142.8529  0.147013 -364.677840 -364.670044 -364.669100 -364.710466  30.602 -1767.909971 -1779.016880 -1789.092792 -1645.761579
36165    gdb_36166               C#CCC12NC3C1NC23       3.70276    1.235340    1.134050   1.4140   77.63 -0.2271  0.0486  0.2757  1108.6281  0.135959 -380.716048 -380.708413 -380.707469 -380.748491  29.884 -1643.281664 -1653.600422 -1663.083338 -1527.395812
36166    gdb_36167               C#CCC12NC3C1OC23       3.74679    1.226330    1.127430   1.0066   73.52 -0.2395  0.0423  0.2818  1096.4678  0.122871 -400.592690 -400.585097 -400.584153 -400.625161  29.413 -1578.144347 -1587.600908 -1596.490828 -1469.013629
36167    gdb_36168               C#CCC12OC3C1CC23       3.69357    1.231480    1.144810   1.9703   77.41 -0.2335  0.0494  0.2829  1112.3624  0.134326 -384.560792 -384.553079 -384.552135 -384.593329  30.164 -1706.732236 -1717.002676 -1726.485592 -1591.265560
36168    gdb_36169               C#CCC12OC3C1NC23       3.75594    1.233140    1.140990   1.6059   73.89 -0.2398  0.0465  0.2863  1094.6566  0.122761 -400.592836 -400.585234 -400.584290 -400.625291  29.477 -1578.235963 -1587.686876 -1596.576796 -1469.095205
36169    gdb_36170               C#CCC12OC3C1OC23       3.80443    1.222670    1.133560   0.3355   69.93 -0.2475  0.0394  0.2869  1083.2100  0.109637 -420.468620 -420.461065 -420.460121 -420.501099  28.987 -1512.560244 -1521.152097 -1529.449021 -1410.172110
36170    gdb_36171               N#CCC12CC3C1CC23       3.58413    1.222440    1.114660   3.9471   80.21 -0.3007  0.0356  0.3362  1129.9143  0.148639 -364.755364 -364.747885 -364.746941 -364.787787  29.145 -1816.556979 -1827.862808 -1837.938720 -1694.281203
36171    gdb_36172               N#CCC12CC3C1CN23       3.72469    1.252160    1.140990   5.1086   76.72 -0.2449  0.0316  0.2764  1094.2359  0.136790 -380.785895 -380.778512 -380.777568 -380.818204  28.474 -1687.111285 -1697.588175 -1707.071091 -1571.141346
36172    gdb_36173               N#CCC12CC3C1OC23       3.67295    1.222150    1.107970   3.5076   72.39 -0.2495  0.0297  0.2792  1097.4132  0.124277 -400.667675 -400.660360 -400.659416 -400.700013  27.940 -1625.198109 -1634.829117 -1643.719037 -1515.983933
36173    gdb_36174               N#CCC12CN3C1CC23       3.71713    1.205210    1.108030   3.5405   76.59 -0.2452  0.0287  0.2739  1117.7025  0.136812 -380.785821 -380.778405 -380.777461 -380.818268  28.484 -1687.064849 -1697.521032 -1707.003948 -1571.181507
36174    gdb_36175               N#CCC12NC3C1CC23       3.66605    1.233700    1.136490   3.7100   76.31 -0.2401  0.0287  0.2688  1101.7989  0.137236 -380.790666 -380.783304 -380.782360 -380.822993  28.455 -1690.105130 -1700.595198 -1710.078114 -1574.146487
36175    gdb_36176               N#CCC12NC3C1NC23       3.71776    1.239250    1.134620   3.8216   72.72 -0.2405  0.0277  0.2682  1082.5009  0.125758 -396.824009 -396.816760 -396.815816 -396.856255  27.754 -1562.423991 -1572.095788 -1580.985708 -1452.791894
36176    gdb_36177               N#CCC12NC3C1OC23       3.76935    1.228320    1.126420   2.5669   68.69 -0.2542  0.0210  0.2752  1071.3265  0.112626 -416.699939 -416.692726 -416.691781 -416.732225  27.304 -1496.839888 -1505.645722 -1513.942019 -1393.970455
36177    gdb_36178               N#CCC12OC3C1CC23       3.40162    1.419440    1.148390   2.4533   71.74 -0.2485  0.0232  0.2717  1042.2468  0.124215 -400.668745 -400.661434 -400.660489 -400.701102  28.014 -1625.869544 -1635.503062 -1644.392355 -1516.667290
36178    gdb_36179               N#CCC12OC3C1NC23       3.78195    1.237790    1.142820   4.7785   68.97 -0.2541  0.0256  0.2797  1067.5567  0.112543 -416.700097 -416.692878 -416.691933 -416.732361  27.360 -1496.939035 -1505.741103 -1514.037400 -1394.055797
36179    gdb_36180               N#CCC12OC3C1OC23       3.83946    1.225220    1.133880   3.6850   65.09 -0.2641  0.0183  0.2825  1057.0449  0.099389 -436.575162 -436.567987 -436.567043 -436.607454  26.885 -1430.812136 -1438.753263 -1446.457191 -1334.684033
36180    gdb_36181               C#CCC12CC3CC1C23       3.79682    1.120070    1.103470   0.8232   84.14 -0.2450  0.0556  0.3006  1187.0540  0.159286 -348.669784 -348.661903 -348.660958 -348.702378  31.424 -1911.458930 -1923.401681 -1934.069962 -1782.913084
36181    gdb_36182               C#CCC12CC3CC1N23       4.53635    1.144710    1.045650   1.8575   80.45 -0.2422  0.0531  0.2954  1171.1166  0.147829 -364.721274 -364.713500 -364.712556 -364.753771  30.498 -1795.165197 -1806.285912 -1816.361824 -1672.935856
36182    gdb_36183               C#CCC12CC3CN1C23       3.86306    1.155300    1.135990   1.9154   80.40 -0.2380  0.0536  0.2917  1147.0842  0.147600 -364.709443 -364.701678 -364.700733 -364.742029  30.544 -1787.741138 -1798.867500 -1808.942785 -1665.567646
36183    gdb_36184               C#CCC12CC3OC1C23       3.91505    1.131090    1.106150   1.9018   76.52 -0.2300  0.0497  0.2797  1145.0444  0.134913 -384.581736 -384.574047 -384.573103 -384.614309  30.075 -1719.874785 -1730.160285 -1739.643201 -1604.430699
36184    gdb_36185               C#CCC12CN3CC1C23       3.95172    1.118230    1.100780   1.3684   80.24 -0.2244  0.0496  0.2741  1166.9926  0.147645 -364.696317 -364.688557 -364.687613 -364.728882  30.536 -1779.504455 -1790.633955 -1800.709867 -1657.317785
36185    gdb_36186               C#CCC12OC3CC1C23       4.20938    1.211040    1.075690   1.3485   76.34 -0.2315  0.0462  0.2777  1128.5599  0.134986 -384.586219 -384.578571 -384.577626 -384.618608  30.041 -1722.687908 -1732.999135 -1742.481424 -1607.128360
36186    gdb_36187               N#CCC12CC3CC1C23       3.83594    1.119300    1.105540   4.1771   79.22 -0.2618  0.0355  0.2973  1160.3141  0.149080 -364.778719 -364.771205 -364.770260 -364.811224  29.303 -1831.212452 -1842.496318 -1852.571603 -1708.988131
36187    gdb_36188               N#CCC12CC3CC1N23       4.56978    1.149560    1.051500   4.6980   75.44 -0.2575  0.0329  0.2904  1141.0428  0.137629 -380.829388 -380.821993 -380.821049 -380.861700  28.379 -1714.403534 -1724.872894 -1734.355810 -1598.435478
36188    gdb_36189               N#CCC12CC3CN1C23       3.90090    1.155130    1.141170   4.7475   75.50 -0.2530  0.0331  0.2861  1119.6656  0.137417 -380.817883 -380.810498 -380.809554 -380.850306  28.414 -1707.184043 -1717.659678 -1727.142594 -1591.285640
36189    gdb_36190               N#CCC12CC3OC1C23       3.96921    1.125100    1.106220   4.6557   71.66 -0.2437  0.0288  0.2725  1120.8042  0.124719 -400.689613 -400.682313 -400.681369 -400.721984  27.945 -1638.964402 -1648.604822 -1657.494742 -1529.770933
36190    gdb_36191               N#CCC12CN3CC1C23       3.99762    1.116330    1.100950   3.1208   75.46 -0.2376  0.0290  0.2666  1141.2311  0.137379 -380.804450 -380.797048 -380.796104 -380.836926  28.449 -1698.754714 -1709.219682 -1718.702598 -1582.889570
36191    gdb_36192               N#CCC12OC3CC1C23       3.92904    1.175800    1.147170   4.9544   71.86 -0.2470  0.0292  0.2762  1098.9825  0.124672 -400.692640 -400.685337 -400.684393 -400.724991  27.982 -1640.863871 -1650.502410 -1659.392330 -1531.657853
36192    gdb_36193                 C#CCC12CCC1CC2       3.19228    1.160570    1.023630   0.6731   87.41 -0.2527  0.0513  0.3039  1254.3118  0.182019 -349.899137 -349.890209 -349.889265 -349.933837  34.194 -2055.037382 -2068.100237 -2079.955137 -1914.442108
36193    gdb_36194                 C#CCC12CCC1CO2       3.33698    1.197680    1.057340   2.0690   80.61 -0.2407  0.0462  0.2869  1196.7215  0.158147 -385.823839 -385.815259 -385.814315 -385.857485  32.607 -1871.453976 -1882.957471 -1893.626379 -1743.312246
36194    gdb_36195                 C#CCC12CCC1OC2       3.34547    1.159960    1.028330   1.4475   80.13 -0.2425  0.0439  0.2864  1211.2645  0.158299 -385.821223 -385.812641 -385.811697 -385.855004  32.466 -1869.812413 -1881.314653 -1891.983561 -1741.755396
36195    gdb_36196                 C#CCC12COC1CN2       3.41676    1.186340    1.050960   0.4712   76.86 -0.2254  0.0413  0.2667  1176.5527  0.147065 -401.862347 -401.853968 -401.853024 -401.895728  31.746 -1747.013921 -1757.754365 -1767.830277 -1625.083275
36196    gdb_36197                 C#CCC12COC1CO2       3.48199    1.199860    1.061770   1.3968   73.38 -0.2497  0.0359  0.2856  1154.0192  0.134312 -421.742814 -421.734539 -421.733595 -421.776188  30.890 -1684.276827 -1694.193979 -1703.676895 -1569.079352
36197    gdb_36198                 N#CCC12CCC1CC2       3.20878    1.161730    1.022160   4.0624   82.33 -0.2802  0.0312  0.3114  1228.6224  0.171847 -366.008160 -365.999595 -365.998651 -366.042920  32.065 -1974.846124 -1987.247584 -1998.509488 -1840.665875
36198    gdb_36199                 N#CCC12CCC1CO2       3.36010    1.199330    1.055960   5.2996   75.55 -0.2579  0.0255  0.2833  1171.1468  0.147978 -401.931946 -401.923748 -401.922804 -401.965425  30.483 -1790.687920 -1801.541943 -1811.617855 -1668.818770
36199    gdb_36200                 N#CCC12CCC1OC2       3.36585    1.159130    1.024920   3.1344   75.19 -0.2559  0.0227  0.2786  1187.0424  0.148071 -401.929052 -401.920835 -401.919891 -401.962697  30.373 -1788.871909 -1799.714010 -1809.789922 -1667.106925
36200    gdb_36201                 N#CCC12CCN1CC2       3.33062    1.186140    1.045200   3.3261   78.55 -0.2275  0.0273  0.2548  1190.5198  0.160379 -382.044703 -382.036399 -382.035455 -382.078542  31.081 -1849.173014 -1860.849074 -1871.517982 -1720.792203
36201    gdb_36202                 N#CCC12CNC1CN2       3.37293    1.186760    1.044030   4.1759   75.63 -0.2348  0.0270  0.2618  1171.9437  0.149214 -398.087957 -398.079705 -398.078761 -398.121531  30.796 -1727.711117 -1738.530627 -1748.606539 -1605.541390
36202    gdb_36203                 N#CCC12CNC1CO2       3.44406    1.200810    1.055110   5.3486   72.19 -0.2398  0.0212  0.2610  1149.0013  0.136562 -417.968008 -417.959933 -417.958989 -418.001333  29.884 -1664.712979 -1674.755005 -1684.237921 -1549.124566
36203    gdb_36204                 N#CCC12COC1CN2       3.44147    1.186100    1.047930   3.0254   71.93 -0.2397  0.0203  0.2601  1152.1618  0.136801 -417.970338 -417.962319 -417.961375 -418.003601  29.667 -1666.175074 -1676.252242 -1685.735158 -1550.547756
36204    gdb_36205                 N#CCC12COC1CO2       3.51111    1.198620    1.058220   4.1799   68.45 -0.2641  0.0144  0.2784  1130.1982  0.124063 -437.849615 -437.841713 -437.840769 -437.882828  28.809 -1602.691244 -1611.953277 -1620.843197 -1493.770114
36205    gdb_36206                C#CCC1=CC2CC1C2       3.78805    1.099820    1.017480   0.5292   86.18 -0.2209  0.0137  0.2346  1235.3335  0.159759 -348.688397 -348.680465 -348.679521 -348.721299  31.433 -1923.138755 -1935.049503 -1945.718411 -1794.786182
36206    gdb_36207                C#CCC1=CC2CC1O2       3.86344    1.118790    1.025310   1.5144   78.05 -0.2314 -0.0009  0.2305  1188.9225  0.135488 -384.603912 -384.596134 -384.595190 -384.636821  30.139 -1733.790424 -1744.020076 -1753.502992 -1618.557182
36207    gdb_36208                N#CCC1=CC2CC1C2       3.85333    1.091720    1.016110   3.8990   81.19 -0.2369 -0.0040  0.2330  1211.8090  0.149568 -364.796947 -364.789393 -364.788449 -364.829706  29.303 -1842.650686 -1853.909452 -1863.985364 -1720.585752
36208    gdb_36209                N#CCC1=CC2CC1O2       3.94329    1.105890    1.021700   2.8595   73.15 -0.2468 -0.0189  0.2279  1167.9801  0.125252 -400.711482 -400.704078 -400.703134 -400.744248  28.031 -1652.687396 -1662.262556 -1671.152476 -1543.741793
36209    gdb_36210                C#CCC1=CC2CC2C1       4.63271    0.950450    0.874420   0.5428   86.93 -0.2244  0.0176  0.2420  1358.1768  0.159318 -348.721195 -348.712911 -348.711966 -348.754373  32.372 -1943.719795 -1955.409660 -1966.077941 -1815.540414
36210    gdb_36211                C#CCC1=CC2NC2C1       4.70635    0.955580    0.875920   1.3192   83.31 -0.2301  0.0109  0.2409  1333.0635  0.147901 -364.760081 -364.751940 -364.750996 -364.793181  31.563 -1819.516939 -1830.407357 -1840.483269 -1697.665986
36211    gdb_36212                C#CCC1=CC2OC2C1       4.73865    0.959290    0.877580   1.4472   78.95 -0.2436 -0.0022  0.2414  1309.1415  0.135089 -384.643691 -384.635641 -384.634697 -384.676764  30.824 -1758.752105 -1768.811074 -1778.293990 -1643.621774
36212    gdb_36213                C#CCC1=NC2CC2O1       3.91098    1.115920    1.036240   1.3210   73.99 -0.2447  0.0106  0.2553  1181.9166  0.123976 -400.710351 -400.702522 -400.701578 -400.743412  29.677 -1651.977683 -1661.286152 -1670.176072 -1543.217196
36213    gdb_36214                N#CCC1=CC2CC2C1       4.69084    0.949280    0.875160   3.9363   81.85 -0.2394  0.0002  0.2396  1329.4166  0.149109 -364.829889 -364.821984 -364.821040 -364.862898  30.245 -1863.322087 -1874.360598 -1884.436510 -1741.414031
36214    gdb_36215                N#CCC1=CC2CN2C1       4.77837    0.963680    0.887680   4.4597   78.35 -0.2314 -0.0097  0.2217  1295.4575  0.137353 -380.863942 -380.856175 -380.855230 -380.896913  29.289 -1736.086480 -1746.322406 -1755.804695 -1620.531952
36215    gdb_36216                N#CCC1=CC2NC2C1       4.76673    0.954800    0.876890   3.6442   78.21 -0.2436 -0.0062  0.2373  1303.9851  0.137677 -380.868636 -380.860872 -380.859928 -380.901567  29.439 -1739.032007 -1749.269816 -1758.752732 -1623.452379
36216    gdb_36217                N#CCC1=CC2OC2C1       4.80142    0.958230    0.878200   2.3055   73.92 -0.2595 -0.0194  0.2401  1280.5352  0.124850 -400.751520 -400.743846 -400.742902 -400.784420  28.711 -1677.811601 -1687.217334 -1696.107254 -1568.950085
36217    gdb_36218                N#CCC1=NC2CC2N1       4.06449    1.099420    0.989220   2.5136   73.06 -0.2262  0.0010  0.2272  1190.1969  0.126010 -396.939828 -396.932109 -396.931165 -396.972870  29.054 -1635.101456 -1644.478323 -1653.368243 -1525.968856
36218    gdb_36219                N#CCC1=NC2CC2O1       3.98523    1.113040    1.036420   3.8424   69.26 -0.2593 -0.0086  0.2507  1156.2074  0.113723 -416.816974 -416.809534 -416.808590 -416.849807  27.577 -1570.280404 -1578.943793 -1587.240717 -1467.754219
36219    gdb_36220                C#CCC1=CCC2CC12       3.47778    1.071320    0.957170   0.5634   86.72 -0.2254  0.0192  0.2446  1290.9650  0.159352 -348.721306 -348.713019 -348.712075 -348.754496  32.352 -1943.789449 -1955.477431 -1966.146339 -1815.617598
36220    gdb_36221                C#CCC1=CCC2NC12       3.55894    1.076000    0.956990   1.1368   83.26 -0.2317  0.0131  0.2449  1269.6817  0.147959 -364.760057 -364.751906 -364.750962 -364.793162  31.532 -1819.501879 -1830.386022 -1840.461934 -1697.654063
36221    gdb_36222                C#CCC1=CCC2OC12       3.62325    1.076000    0.961470   1.5958   79.13 -0.2424  0.0003  0.2427  1249.5798  0.135131 -384.643215 -384.635150 -384.634206 -384.676306  30.804 -1758.453410 -1768.502967 -1777.985883 -1643.334374
36222    gdb_36223                N#CCC1=CCC2CC12       3.52205    1.070300    0.954990   3.9471   81.63 -0.2404  0.0016  0.2420  1264.7018  0.149132 -364.829941 -364.822030 -364.821086 -364.862983  30.230 -1863.354718 -1874.389463 -1884.465375 -1741.467369
36223    gdb_36224                N#CCC1=CCC2NC12       3.60817    1.074780    0.954910   3.1105   78.17 -0.2454 -0.0041  0.2413  1243.3441  0.137730 -380.868639 -380.860861 -380.859917 -380.901603  29.410 -1739.033889 -1749.262914 -1758.745830 -1623.474970
36224    gdb_36225                N#CCC1=CCC2OC12       3.68132    1.070900    0.958150   3.4636   74.08 -0.2588 -0.0170  0.2418  1225.2559  0.124861 -400.751050 -400.743352 -400.742408 -400.784023  28.704 -1677.516672 -1686.907344 -1695.797264 -1568.700964
36225    gdb_36226                N#CCC1=CCN2CC12       3.68179    1.071900    0.962500   4.4116   78.10 -0.2321 -0.0086  0.2235  1237.9475  0.137351 -380.863823 -380.856047 -380.855103 -380.896834  29.285 -1736.011806 -1746.242085 -1755.725001 -1620.482379
36226    gdb_36227                N#CCC1=NCC2CN12       3.56222    1.264720    1.045030   3.5429   72.94 -0.2562 -0.0169  0.2392  1126.1513  0.126036 -396.928279 -396.920633 -396.919689 -396.961239  28.286 -1627.854355 -1637.277030 -1646.166950 -1518.670299
36227    gdb_36228                  C#CCC1=CCCCC1       3.47200    0.970400    0.845150   0.7361   90.79 -0.2353  0.0239  0.2592  1431.6043  0.183188 -349.947826 -349.938900 -349.937956 -349.981716  34.462 -2085.590167 -2098.654277 -2110.509177 -1944.486611
36228    gdb_36229                  C#CCC1=CCCOC1       3.64424    0.990650    0.860880   1.5027   83.95 -0.2439  0.0161  0.2600  1372.4164  0.159088 -385.862579 -385.853869 -385.852924 -385.896384  32.924 -1895.763675 -1907.185594 -1917.853874 -1767.721718
36229    gdb_36230                  C#CCC1=CCOCC1       3.68765    0.974620    0.853580   0.7957   83.69 -0.2426  0.0163  0.2590  1374.3771  0.159077 -385.863248 -385.854548 -385.853604 -385.897035  32.897 -1896.183478 -1907.611672 -1918.280580 -1768.130227
36230    gdb_36231                  C#CCC1=NCCCO1       4.03023    1.017550    0.840510   2.4953   79.00 -0.2436  0.0278  0.2714  1358.4780  0.147686 -401.933149 -401.924505 -401.923561 -401.967090  32.044 -1791.442814 -1802.016968 -1812.092880 -1669.863572
36231    gdb_36232                C1CCC(=CC1)CC#N       3.50660    0.971010    0.845640   4.0823   85.67 -0.2517  0.0064  0.2581  1402.4379  0.172991 -366.056898 -366.048345 -366.047401 -366.090644  32.338 -2005.429658 -2017.838648 -2029.100552 -1870.613114
36232    gdb_36233                C1COCC(=C1)CC#N       3.68538    0.988780    0.860670   4.6720   78.88 -0.2592 -0.0017  0.2575  1344.9567  0.148843 -401.970597 -401.962256 -401.961312 -402.004248  30.822 -1814.941771 -1825.706060 -1835.781972 -1693.180552
36233    gdb_36234                  C1COCC=C1CC#N       3.72775    0.974830    0.854400   2.9881   78.65 -0.2578 -0.0016  0.2562  1345.3202  0.148859 -401.971659 -401.963336 -401.962392 -402.005280  30.781 -1815.608185 -1826.383770 -1836.459682 -1693.828141
36234    gdb_36235                C1CN=C(OC1)CC#N       4.04212    1.024460    0.845700   5.8758   74.06 -0.2598  0.0114  0.2712  1323.6598  0.137482 -418.041456 -418.033191 -418.032247 -418.075206  29.956 -1710.802260 -1720.725059 -1730.207975 -1595.480538
36235    gdb_36236               C#CCC1C2C3C1CN23       4.60969    1.072050    0.974370   1.1467   80.11 -0.2396  0.0508  0.2904  1219.5117  0.147886 -364.704960 -364.697320 -364.696376 -364.737314  30.121 -1784.928015 -1796.132816 -1806.208728 -1662.608941
36236    gdb_36237               C#CCC1C2C3CC1C23       4.17865    1.103410    1.040380   0.9616   83.72 -0.2445  0.0583  0.3028  1202.1620  0.159522 -348.667375 -348.659578 -348.658634 -348.700140  31.101 -1909.947261 -1921.942723 -1932.611631 -1781.508719
36237    gdb_36238               C#CCC1C2C3CC1N23       4.28770    1.100290    1.036700   1.4604   79.69 -0.2432  0.0500  0.2933  1186.2960  0.148252 -364.716565 -364.708884 -364.707940 -364.749275  30.040 -1792.210257 -1803.389330 -1813.465242 -1670.114576
36238    gdb_36239               C#CCC1C2C3CN1C23       4.30183    1.146400    1.075010   2.1359   80.31 -0.2259  0.0540  0.2799  1156.3377  0.147769 -364.693549 -364.685891 -364.684946 -364.726127  30.277 -1777.767510 -1788.961016 -1799.036300 -1655.588998
36239    gdb_36240               C#CCC1C2C3OC1C23       4.47646    1.100850    1.052220   2.0778   76.32 -0.2369  0.0547  0.2916  1163.9038  0.135258 -384.582535 -384.574983 -384.574039 -384.614975  29.671 -1720.376164 -1730.747633 -1740.230549 -1604.848620
36240    gdb_36241               C#CCC1C2CC3C2N13       4.35098    1.091600    1.028760   2.2422   80.64 -0.2399  0.0570  0.2969  1197.9083  0.147786 -364.705417 -364.697730 -364.696786 -364.738007  30.242 -1785.214787 -1796.390095 -1806.466007 -1663.043805
36241    gdb_36242               C#CCN1C2C3CC1C23       4.27241    1.185210    1.106950   1.1926   80.56 -0.2137  0.0459  0.2596  1131.7373  0.147395 -364.696534 -364.688900 -364.687956 -364.729038  30.328 -1779.640624 -1790.849190 -1800.925102 -1657.415676
36242    gdb_36243               N#CCC1C2C3C1CN23       4.65590    1.071970    0.976800   2.5096   75.14 -0.2526  0.0301  0.2827  1190.5365  0.137684 -380.813264 -380.806006 -380.805062 -380.845438  27.994 -1704.285579 -1714.840907 -1724.323823 -1588.230927
36243    gdb_36244               N#CCC1C2C3CC1C23       4.21253    1.103600    1.040990   4.2698   78.71 -0.2624  0.0379  0.3003  1174.8476  0.149446 -364.776579 -364.769195 -364.768251 -364.809064  28.912 -1829.869582 -1841.235025 -1851.310937 -1707.632712
36244    gdb_36245               N#CCC1C2C3CC1N23       4.32654    1.099020    1.035910   3.6117   74.78 -0.2582  0.0290  0.2871  1160.0602  0.138063 -380.824684 -380.817394 -380.816450 -380.857169  27.915 -1711.451731 -1721.986980 -1731.469896 -1595.592235
36245    gdb_36246               N#CCC1C2C3CN1C23       4.36130    1.138740    1.070480   5.5102   75.33 -0.2405  0.0328  0.2733  1134.1214  0.137637 -380.801780 -380.794528 -380.793584 -380.834103  28.118 -1697.079265 -1707.638359 -1717.121275 -1581.118112
36246    gdb_36247               N#CCC1C2C3OC1C23       4.53514    1.096860    1.049990   4.9363   71.32 -0.2508  0.0343  0.2850  1138.5409  0.125040 -400.691636 -400.684466 -400.683522 -400.723915  27.534 -1640.233852 -1649.955849 -1658.845769 -1530.982653
36247    gdb_36248               N#CCC1C2CC3C2N13       4.37454    1.092540    1.031840   5.6017   75.52 -0.2543  0.0361  0.2905  1168.7317  0.137592 -380.813870 -380.806569 -380.805625 -380.846274  28.104 -1704.665849 -1715.194195 -1724.677111 -1588.755524
36248    gdb_36249               N#CCN1C2C3CC1C23       4.35248    1.168880    1.098460   4.4628   75.61 -0.2322  0.0244  0.2567  1113.9197  0.137216 -380.804324 -380.797083 -380.796139 -380.836661  28.185 -1698.675648 -1709.241645 -1718.724561 -1582.723280
36249    gdb_36250               C#CCC1C2C3CC2C13       5.17732    0.958600    0.928980   0.7513   85.60 -0.2555  0.0583  0.3138  1308.6041  0.159057 -348.642499 -348.634723 -348.633779 -348.675125  30.840 -1894.337347 -1906.345987 -1917.014895 -1765.811581
36250    gdb_36251               C#CCC1C2C3CC2N13       5.55204    0.965000    0.940010   1.4400   82.05 -0.2343  0.0522  0.2865  1279.3395  0.147316 -364.675488 -364.667809 -364.666865 -364.708044  30.128 -1766.434070 -1777.614398 -1787.690310 -1644.241752
36251    gdb_36252               C#CCC1C2C3CN2C13       5.29046    0.971350    0.940540   1.6237   81.83 -0.2335  0.0525  0.2860  1278.2031  0.147346 -364.672832 -364.665157 -364.664212 -364.705392  30.059 -1764.767406 -1775.950244 -1786.025528 -1642.577599
36252    gdb_36253               C#CCC1C2C3OC2C13       5.36741    0.956470    0.923730   1.5066   77.10 -0.2350  0.0474  0.2824  1266.8072  0.134638 -384.553758 -384.546161 -384.545217 -384.586299  29.664 -1702.318338 -1712.661569 -1722.144485 -1586.854172
36253    gdb_36254               C#CCN1C2C3CC2C13       5.26600    1.014690    0.980950   1.4661   82.32 -0.2195  0.0464  0.2659  1241.6936  0.146879 -364.668382 -364.660739 -364.659795 -364.700809  30.217 -1761.974991 -1773.177909 -1783.253821 -1639.701725
36254    gdb_36255               C#CCN1C2C3NC2C13       5.41050    1.010870    0.976240   1.1078   78.15 -0.2229  0.0383  0.2611  1220.6480  0.135378 -380.700440 -380.692915 -380.691971 -380.732802  29.521 -1633.487503 -1643.875287 -1653.358203 -1517.550823
36255    gdb_36256               C#CCN1C2C3OC2C13       5.46901    1.011690    0.974570   1.1444   73.99 -0.2329  0.0320  0.2649  1201.5085  0.122230 -400.576986 -400.569516 -400.568572 -400.609320  29.074 -1568.289946 -1577.823690 -1586.713610 -1459.073259
36256    gdb_36257               N#CCC1C2C3CC2C13       5.24953    0.955980    0.929030   4.1376   80.51 -0.3000  0.0378  0.3378  1280.5198  0.148910 -364.751647 -364.744258 -364.743314 -364.784086  28.692 -1814.224528 -1825.586833 -1835.662745 -1691.958792
36257    gdb_36258               N#CCC1C2C3CC2N13       5.32981    0.986230    0.954940   5.5029   77.17 -0.2466  0.0339  0.2805  1239.0649  0.137034 -380.782416 -380.775117 -380.774172 -380.814757  28.040 -1684.928181 -1695.457782 -1704.940070 -1568.978323
36258    gdb_36259               N#CCC1C2C3CN2C13       5.37259    0.967520    0.939700   4.1154   76.82 -0.2457  0.0315  0.2772  1251.3152  0.137140 -380.780980 -380.773685 -380.772741 -380.813360  27.942 -1684.027078 -1694.559189 -1704.042105 -1568.101693
36259    gdb_36260               N#CCC1C2C3OC2C13       5.44266    0.953770    0.923480   3.0887   72.12 -0.2472  0.0269  0.2741  1239.0973  0.124433 -400.661946 -400.654731 -400.653787 -400.694302  27.539 -1621.603110 -1631.296869 -1640.186789 -1512.400229
36260    gdb_36261               N#CCN1C2C3CC2C13       5.40104    1.005800    0.976910   4.6378   77.23 -0.2387  0.0252  0.2639  1218.6379  0.136653 -380.776411 -380.769146 -380.768202 -380.808678  28.101 -1681.159989 -1691.710926 -1701.193842 -1565.163696
36261    gdb_36262               N#CCN1C2C3NC2C13       5.54101    1.003260    0.972930   3.1516   73.14 -0.2395  0.0174  0.2570  1196.8198  0.125119 -396.807958 -396.800806 -396.799862 -396.840161  27.424 -1552.351844 -1562.084509 -1570.974429 -1442.692764
36262    gdb_36263               N#CCN1C2C3OC2C13       5.61983    1.001800    0.969560   3.2976   69.01 -0.2525  0.0109  0.2635  1179.3546  0.111948 -416.683872 -416.676770 -416.675826 -416.716056  26.987 -1486.757701 -1495.633189 -1503.930113 -1383.824262
36263    gdb_36264               C#CCC1C2C3CC3C12       4.45975    0.960140    0.895580   1.0509   84.95 -0.2104  0.0564  0.2667  1336.3544  0.158695 -348.633101 -348.624930 -348.623985 -348.666245  32.415 -1888.440017 -1900.200791 -1910.869071 -1760.239301
36264    gdb_36265               C#CCC1C2C3CC3N12       4.55681    0.988370    0.918640   1.6973   81.39 -0.2207  0.0459  0.2666  1293.4641  0.146833 -364.670282 -364.662228 -364.661284 -364.703320  31.583 -1763.167258 -1774.112270 -1784.188182 -1641.277400
36265    gdb_36266               C#CCC1C2C3CN3C12       4.64555    0.963070    0.904100   1.0181   81.52 -0.2246  0.0482  0.2728  1306.7163  0.147056 -364.671446 -364.663424 -364.662480 -364.704395  31.422 -1763.897679 -1774.862771 -1784.938683 -1641.951972
36266    gdb_36267               C#CCC1C2C3NC3C12       4.52095    0.991690    0.923340   2.6819   81.32 -0.2123  0.0598  0.2721  1288.2101  0.146829 -364.676713 -364.668624 -364.667680 -364.710426  31.698 -1767.202768 -1778.125818 -1788.201730 -1645.736479
36267    gdb_36268               C#CCC1C2C3OC3C12       4.56291    1.010800    0.940990   2.3135   77.11 -0.2345  0.0457  0.2802  1252.8881  0.134161 -384.562756 -384.554788 -384.553844 -384.596339  30.867 -1707.964664 -1718.075089 -1727.558005 -1593.154362
36268    gdb_36269               C#CCN1C2C3CC3C12       4.66485    0.992340    0.930910   1.5574   82.26 -0.2183  0.0482  0.2666  1286.0434  0.146279 -364.665347 -364.657268 -364.656324 -364.698259  31.792 -1760.070501 -1770.999825 -1781.075737 -1638.101577
36269    gdb_36270               C#CCN1C2C3NC3C12       4.71041    1.026690    0.960420   3.0465   78.61 -0.2121  0.0521  0.2642  1238.2692  0.134532 -380.707974 -380.700040 -380.699096 -380.740923  31.016 -1638.215156 -1648.346289 -1657.829205 -1522.646823
36270    gdb_36271               C#CCN1C2C3OC3C12       4.74544    1.045830    0.977850   2.2030   74.48 -0.2287  0.0366  0.2653  1204.5502  0.121886 -400.592985 -400.585173 -400.584229 -400.625888  30.155 -1578.329462 -1587.648598 -1596.538518 -1469.469828
36271    gdb_36272               N#CCC1C2C3CC3C12       4.45373    0.962190    0.897240   4.4807   79.71 -0.2248  0.0374  0.2622  1304.5549  0.148553 -364.742032 -364.734254 -364.733310 -364.774984  30.244 -1808.191029 -1819.309233 -1829.385145 -1686.247205
36272    gdb_36273               N#CCC1C2C3CC3N12       4.55056    0.990690    0.920500   4.6977   76.19 -0.2352  0.0266  0.2619  1262.1394  0.136634 -380.777914 -380.770250 -380.769306 -380.810733  29.450 -1682.103135 -1692.403696 -1701.886612 -1566.453227
36273    gdb_36274               N#CCC1C2C3CN3C12       4.63840    0.965220    0.906200   2.9546   76.36 -0.2387  0.0285  0.2672  1274.9634  0.136864 -380.779562 -380.771929 -380.770985 -380.812303  29.281 -1683.137270 -1693.457283 -1702.940199 -1567.438416
36274    gdb_36275               N#CCC1C2C3NC3C12       4.50970    0.997330    0.927850   6.0325   76.04 -0.2265  0.0436  0.2701  1253.6172  0.136712 -380.787146 -380.779466 -380.778522 -380.820559  29.494 -1687.896299 -1698.186819 -1707.669735 -1572.619130
36275    gdb_36276               N#CCC1C2C3OC3C12       4.55156    1.016880    0.945850   5.1683   71.89 -0.2517  0.0303  0.2820  1218.5820  0.124014 -400.672365 -400.664802 -400.663858 -400.705622  28.691 -1628.141126 -1637.616512 -1646.506432 -1519.503631
36276    gdb_36277               N#CCN1C2C3CC3C12       4.66976    0.995370    0.933920   5.1203   76.91 -0.2346  0.0280  0.2626  1253.7496  0.136109 -380.773524 -380.765841 -380.764896 -380.806206  29.642 -1679.348371 -1689.637008 -1699.119297 -1563.612493
36277    gdb_36278               N#CCN1C2C3NC3C12       4.70841    1.033310    0.966270   6.5862   73.22 -0.2284  0.0363  0.2647  1203.5335  0.124392 -396.817552 -396.810027 -396.809083 -396.850220  28.835 -1558.372166 -1567.870770 -1576.760690 -1449.004877
36278    gdb_36279               N#CCN1C2C3OC3C12       4.74345    1.052510    0.983730   5.5551   69.15 -0.2469  0.0210  0.2679  1170.4532  0.111711 -416.701660 -416.694251 -416.693307 -416.734282  28.000 -1497.919831 -1506.602673 -1514.899597 -1395.261241
36279    gdb_36280                C#CCC1C2CC1C=C2       4.01884    1.065730    1.003540   0.5962   85.20 -0.2259  0.0142  0.2401  1239.2447  0.159809 -348.682288 -348.674467 -348.673523 -348.714836  31.484 -1919.305302 -1931.285704 -1941.954612 -1790.730591
36280    gdb_36281                C#CCC1C2OC1C=C2       4.28555    1.072640    1.009430   1.6919   77.43 -0.2396 -0.0036  0.2361  1199.8530  0.135370 -384.601605 -384.593947 -384.593003 -384.634035  30.196 -1732.342761 -1742.647714 -1752.130630 -1616.808941
36281    gdb_36282                C#CCN1C2CC1C=C2       4.11859    1.123760    1.056190   1.3604   82.10 -0.2149  0.0081  0.2230  1180.3722  0.147381 -364.705866 -364.698155 -364.697211 -364.738218  30.922 -1785.496538 -1796.656786 -1806.732698 -1663.176209
36282    gdb_36283                N#CCC1C2CC1C=C2       4.06750    1.062910    1.004270   3.9884   80.15 -0.2392  0.0022  0.2414  1212.1740  0.149612 -364.791174 -364.783736 -364.782792 -364.823553  29.347 -1839.028076 -1850.359634 -1860.435546 -1716.724689
36283    gdb_36284                N#CCC1C2OC1C=C2       4.34894    1.069230    1.009670   3.8684   72.48 -0.2535 -0.0160  0.2375  1173.0410  0.125154 -400.710156 -400.702886 -400.701942 -400.742392  28.055 -1651.855319 -1661.514565 -1670.404485 -1542.577137
36284    gdb_36285                N#CCN1C2CC1C=C2       4.15118    1.119820    1.055480   4.5556   77.06 -0.2346 -0.0047  0.2298  1155.7719  0.137115 -380.813974 -380.806632 -380.805688 -380.846204  28.819 -1704.731110 -1715.233728 -1724.716644 -1588.711598
36285    gdb_36286                 C#CCC1C2CC1CC2       3.75614    1.037130    0.975460   0.7078   87.53 -0.2580  0.0576  0.3156  1302.4362  0.184204 -349.912694 -349.904577 -349.903633 -349.945549  32.622 -2063.544521 -2077.116286 -2088.971186 -1921.791493
36286    gdb_36287                 C#CCC1C2CC1OC2       3.94741    1.039290    0.981570   1.1993   80.20 -0.2375  0.0522  0.2898  1255.6357  0.159972 -385.827849 -385.819958 -385.819013 -385.860607  31.202 -1873.970287 -1885.906136 -1896.574416 -1745.271329
36287    gdb_36288                 C#CCC1C2CCC1O2       3.59803    1.080190    1.070020   1.4412   79.59 -0.2454  0.0516  0.2970  1211.0459  0.160046 -385.834619 -385.826693 -385.825748 -385.867464  31.248 -1878.218523 -1890.132409 -1900.800690 -1749.574158
36288    gdb_36289                 N#CCC1C2CC1CC2       3.79700    1.035410    0.976710   4.0840   82.45 -0.3043  0.0375  0.3418  1274.2175  0.174043 -366.021811 -366.014080 -366.013136 -366.054476  30.485 -1983.412249 -1996.337052 -2007.598956 -1847.917369
36289    gdb_36290                 N#CCC1C2CC1OC2       3.99061    1.037890    0.983200   2.9247   75.27 -0.2512  0.0318  0.2830  1227.2579  0.149748 -401.936232 -401.928716 -401.927772 -401.968822  29.095 -1793.377424 -1804.659408 -1814.735320 -1670.950418
36290    gdb_36291                 N#CCC1C2CCC1O2       3.63629    1.074740    1.062470   3.6312   74.71 -0.2606  0.0306  0.2912  1188.8371  0.149730 -401.942715 -401.935143 -401.934199 -401.975495  29.183 -1797.445565 -1808.692409 -1818.768321 -1675.137786
36291    gdb_36292                 N#CCC1C2CN1CC2       3.91997    1.050220    0.990560   3.4358   78.75 -0.2435  0.0322  0.2758  1243.0526  0.162435 -382.050087 -382.042496 -382.041552 -382.082771  29.630 -1852.551523 -1864.674996 -1875.343904 -1723.445938
36292    gdb_36293                 N#CCN1C2CC1CC2       3.84669    1.091590    1.028690   4.5206   79.54 -0.2334  0.0270  0.2604  1215.1601  0.161676 -382.048685 -382.041035 -382.040091 -382.081252  29.960 -1851.671755 -1863.758206 -1874.427114 -1722.492752
36293    gdb_36294                C#CCC1C2CC=CC12       3.53058    1.081860    1.035130   0.9517   85.55 -0.2301  0.0171  0.2472  1236.8359  0.159586 -348.716396 -348.708216 -348.707272 -348.749517  32.051 -1940.708379 -1952.463506 -1963.132414 -1812.493231
36294    gdb_36295                C#CCC1C2OC=NC12       3.77061    1.145840    1.090790   1.1104   73.11 -0.2457  0.0081  0.2538  1135.0522  0.124516 -400.702723 -400.694991 -400.694046 -400.735821  29.174 -1647.191045 -1656.560382 -1665.449674 -1538.453775
36295    gdb_36296                C#CCN1C2CC=CC12       3.53114    1.172270    1.106400   1.7058   82.21 -0.2292  0.0035  0.2327  1161.7088  0.147499 -364.747784 -364.739781 -364.738837 -364.780704  31.203 -1811.800461 -1822.777476 -1832.853388 -1689.836556
36296    gdb_36297                N#CCC1C2C=CCN12       3.40545    1.222300    1.139510   4.4870   76.77 -0.2328 -0.0071  0.2257  1108.9430  0.137513 -380.860363 -380.852776 -380.851831 -380.892890  29.022 -1733.840625 -1744.189503 -1753.671792 -1618.007484
36297    gdb_36298                N#CCC1C2CC=CC12       3.53620    1.086990    1.040040   4.3463   80.44 -0.2436  0.0044  0.2480  1205.7770  0.149442 -364.825884 -364.818107 -364.817162 -364.858786  29.873 -1860.808914 -1871.927745 -1882.003030 -1738.833714
36298    gdb_36299                N#CCC1C2OC=NC12       3.68928    1.183150    1.118390   3.0846   68.07 -0.2629 -0.0054  0.2575  1089.5214  0.114267 -416.810968 -416.803615 -416.802671 -416.844006  27.040 -1566.511585 -1575.229568 -1583.526492 -1464.114039
36299    gdb_36300                N#CCN1C2CC=CC12       3.59222    1.156680    1.098550   4.9563   77.16 -0.2475 -0.0108  0.2367  1142.6276  0.137262 -380.856023 -380.848399 -380.847455 -380.888804  29.078 -1731.117236 -1741.442897 -1750.925813 -1615.443482
36300    gdb_36301                 C#CCC1C2CCCC12       3.11377    1.100040    1.037960   0.9026   86.99 -0.2517  0.0599  0.3116  1271.2191  0.183663 -349.921566 -349.912848 -349.911904 -349.955674  33.587 -2069.111781 -2082.306413 -2094.161313 -1928.145022
36301    gdb_36302                 C#CCC1C2CCOC12       3.75314    1.012530    0.970630   2.0659   80.81 -0.2404  0.0599  0.3003  1289.7344  0.159408 -385.839217 -385.830806 -385.829862 -385.872846  32.009 -1881.103810 -1892.713354 -1903.382262 -1752.951412
36302    gdb_36303                 C#CCC1C2COCC12       3.35424    1.113170    1.062520   1.7522   80.31 -0.2465  0.0602  0.3066  1213.7595  0.159753 -385.844725 -385.836405 -385.835461 -385.878071  31.848 -1884.560129 -1896.226776 -1906.895685 -1756.230146
36303    gdb_36304                 C#CCC1C2OCOC12       3.85968    1.054470    1.007800   1.4478   73.42 -0.2477  0.0568  0.3045  1218.0408  0.135285 -421.759614 -421.751476 -421.750532 -421.793212  30.389 -1694.818978 -1704.822099 -1714.305015 -1579.762065
36304    gdb_36305                 C#CCN1C2CCCC12       3.15444    1.182190    1.101840   1.6224   83.86 -0.2231  0.0490  0.2721  1200.0080  0.171550 -365.954602 -365.946055 -365.945110 -365.988343  32.739 -1941.237997 -1953.650753 -1964.912029 -1806.418316
36305    gdb_36306                 C#CCN1C2COCC12       3.38449    1.195710    1.126990   1.2036   77.27 -0.2281  0.0472  0.2754  1145.5402  0.147659 -401.876032 -401.867871 -401.866927 -401.909203  30.984 -1755.601382 -1766.478623 -1776.554535 -1633.538959
36306    gdb_36307                 N#CCC1C2CCCC12       3.09210    1.115900    1.050450   4.2282   81.88 -0.2770  0.0406  0.3175  1234.8840  0.173492 -366.030925 -366.022603 -366.021659 -366.064898  31.432 -1989.131366 -2001.685312 -2012.947216 -1854.457267
36307    gdb_36308                 N#CCC1C2CCCN12       3.13918    1.183770    1.106170   4.6013   78.32 -0.2377  0.0328  0.2705  1172.2894  0.161590 -382.066218 -382.058062 -382.057117 -382.099809  30.625 -1862.673870 -1874.442802 -1885.111082 -1734.137437
36308    gdb_36309                 N#CCC1C2CCOC12       3.79134    1.009150    0.969620   5.3519   75.68 -0.2558  0.0401  0.2959  1262.2560  0.149200 -401.948337 -401.940303 -401.939359 -401.981862  29.874 -1800.973420 -1811.930355 -1822.006267 -1679.133135
36309    gdb_36310                 N#CCC1C2COCC12       3.36324    1.119830    1.069560   4.4911   75.27 -0.2631  0.0405  0.3036  1182.0213  0.149613 -401.954062 -401.946160 -401.945216 -401.987137  29.674 -1804.565909 -1815.605675 -1825.681587 -1682.443245
36310    gdb_36311                 N#CCC1C2OCOC12       3.84985    1.063680    1.016270   4.4275   68.36 -0.2675  0.0369  0.3043  1183.3698  0.125074 -437.868367 -437.860607 -437.859663 -437.901928  28.259 -1614.458293 -1623.809432 -1632.699352 -1505.755536
36311    gdb_36312                 N#CCN1C2CCCC12       3.21445    1.162780    1.091470   4.6858   78.88 -0.2428  0.0287  0.2715  1183.5631  0.161265 -382.062596 -382.054408 -382.053464 -382.096388  30.653 -1860.401033 -1872.149884 -1882.818792 -1731.990728
36312    gdb_36313                 N#CCN1C2COCC12       3.44198    1.179900    1.119970   4.5218   72.31 -0.2471  0.0265  0.2736  1126.5028  0.137383 -417.983903 -417.976126 -417.975182 -418.016952  28.880 -1674.687234 -1684.916258 -1694.399174 -1558.925629
36313    gdb_36314                C#CCC1C=CC2CC12       4.12238    1.051840    0.917110   0.8533   86.10 -0.2297  0.0170  0.2467  1289.7226  0.159658 -348.716644 -348.708509 -348.707564 -348.749431  32.115 -1940.864002 -1952.647366 -1963.315646 -1812.439265
36314    gdb_36315                C#CCC1C=CC2NC12       4.12920    1.077820    0.937070   1.9888   82.61 -0.2356  0.0092  0.2448  1251.8853  0.148197 -364.756063 -364.748038 -364.747093 -364.788859  31.311 -1816.995608 -1827.958817 -1838.034102 -1694.953892
36315    gdb_36316                C#CCC1C=CC2OC12       4.19070    1.084790    0.943690   1.6598   78.26 -0.2488 -0.0050  0.2438  1227.7456  0.135397 -384.639327 -384.631384 -384.630440 -384.672123  30.562 -1756.013655 -1766.139768 -1775.622684 -1640.709504
36316    gdb_36317                C#CCN1C=NC2CC12       3.34871    1.276040    1.116780   2.7758   77.67 -0.2088  0.0200  0.2288  1116.5628  0.136398 -380.817823 -380.809813 -380.808869 -380.851102  30.370 -1707.146392 -1717.229834 -1726.712750 -1591.785138
36317    gdb_36318                N#CCC1C=CC2CC12       4.12289    1.056270    0.921550   4.2838   80.82 -0.2430  0.0033  0.2463  1257.8200  0.149445 -364.825575 -364.817812 -364.816868 -364.858219  29.988 -1860.615013 -1871.742630 -1881.818542 -1738.477916
36318    gdb_36319                N#CCC1C=CC2CN12       3.86841    1.168090    0.989620   5.1900   77.25 -0.2366 -0.0088  0.2278  1174.9012  0.137500 -380.859869 -380.852248 -380.851304 -380.892472  29.131 -1733.530636 -1743.858179 -1753.341095 -1617.745185
36319    gdb_36320                N#CCC1C=CC2NC12       4.10924    1.088330    0.946730   5.1500   77.32 -0.2494 -0.0047  0.2447  1215.9216  0.138009 -380.865284 -380.857647 -380.856702 -380.897907  29.153 -1736.928597 -1747.246100 -1756.728388 -1621.155696
36320    gdb_36321                N#CCC1C=CC2OC12       4.17108    1.095280    0.953220   3.7945   73.04 -0.2633 -0.0192  0.2441  1192.2689  0.125181 -400.747705 -400.740144 -400.739200 -400.780331  28.428 -1675.417655 -1684.894295 -1693.784215 -1566.384201
36321    gdb_36322                N#CCN1C=NC2CC12       3.34679    1.299060    1.138470   3.3797   72.90 -0.2261  0.0015  0.2276  1079.5954  0.126056 -396.923725 -396.916091 -396.915147 -396.956710  28.349 -1624.996679 -1634.426884 -1643.316804 -1515.828311
36322    gdb_36323                C#CC1CC(CC#N)C1       4.93771    0.730500    0.691290   3.5792   83.23 -0.2662  0.0284  0.2946  1598.3107  0.146896 -364.787808 -364.778783 -364.777839 -364.822351  33.220 -1836.915881 -1847.251582 -1857.327494 -1715.970424
36323    gdb_36324                C#CC1CC(CC#N)N1       2.72032    1.101080    0.934430   4.0994   78.26 -0.2445  0.0179  0.2625  1274.9268  0.135712 -380.826845 -380.818037 -380.817093 -380.861034  32.358 -1712.807778 -1722.390468 -1731.873384 -1598.017557
36324    gdb_36325                C#CC1CC(CC#N)O1       3.52933    0.902070    0.825070   5.3414   75.48 -0.2721  0.0050  0.2770  1387.3425  0.122843 -400.707000 -400.698196 -400.697252 -400.742066  31.494 -1649.874901 -1658.571548 -1667.461468 -1542.372569
36325    gdb_36326                C#CC1CN(C1)CC#N       4.20366    0.829670    0.763120   4.1491   80.17 -0.2428  0.0160  0.2588  1468.8130  0.134961 -380.816339 -380.807444 -380.806499 -380.850723  32.143 -1706.215169 -1715.743265 -1725.225554 -1591.547312
36326    gdb_36327                C#CCC1CC(C1)C#C       5.39917    0.746870    0.693560   0.5243   88.42 -0.2559  0.0433  0.2993  1604.5821  0.157070 -348.677960 -348.668545 -348.667601 -348.712606  35.324 -1916.589444 -1927.569596 -1938.238504 -1789.331246
36327    gdb_36328                C#CCC1CC(C1)C#N       5.38658    0.748760    0.694330   3.8738   82.75 -0.2733  0.0257  0.2990  1571.2528  0.146967 -364.786265 -364.777235 -364.776291 -364.820750  33.124 -1835.947634 -1846.280198 -1856.356110 -1714.965782
36328    gdb_36329                C#CCC1CC(N1)C#N       5.02362    0.797030    0.725050   4.6091   79.27 -0.2512  0.0130  0.2642  1501.9779  0.135577 -380.824853 -380.815983 -380.815039 -380.859109  32.399 -1711.557780 -1721.101565 -1730.584481 -1596.809602
36329    gdb_36330                C#CCC1CC(O1)C#C       4.92701    0.801420    0.729800   2.1067   81.17 -0.2538  0.0197  0.2735  1519.2956  0.132978 -384.599002 -384.589778 -384.588834 -384.633960  33.654 -1730.709355 -1740.031629 -1749.514545 -1616.761878
36330    gdb_36331                C#CCC1CC(O1)C#N       4.85483    0.807500    0.734950   4.2600   75.66 -0.2696 -0.0018  0.2678  1483.3819  0.122721 -400.704256 -400.695407 -400.694463 -400.738908  31.581 -1648.153016 -1656.821425 -1665.711345 -1540.390895
36331    gdb_36332                C#CCN1CC(C1)C#C       5.14961    0.765350    0.719010   0.5414   85.53 -0.2267  0.0372  0.2639  1558.8299  0.145268 -364.711145 -364.701908 -364.700964 -364.745605  34.264 -1788.809158 -1799.011827 -1809.087739 -1667.811618
36332    gdb_36333                C#CCN1CC(C1)C#N       5.13465    0.769380    0.721450   3.2722   80.10 -0.2429  0.0198  0.2628  1523.8090  0.135128 -380.818435 -380.809579 -380.808635 -380.852709  32.101 -1707.530428 -1717.082997 -1726.565913 -1592.793545
36333    gdb_36334                N#CCC1CC(C1)C#N       5.50867    0.743950    0.691910   3.3743   77.55 -0.3192  0.0107  0.3299  1545.3306  0.136730 -380.893287 -380.884615 -380.883671 -380.927645  31.044 -1754.500731 -1764.168762 -1773.651678 -1639.816559
36334    gdb_36335                N#CCC1CC(N1)C#N       5.20448    0.786650    0.719970   4.5083   74.19 -0.2671 -0.0014  0.2657  1482.0741  0.125202 -396.930956 -396.922422 -396.921478 -396.965100  30.424 -1629.534196 -1638.399644 -1647.289564 -1521.093111
36335    gdb_36336                N#CCC1CC(O1)C#N       4.98754    0.802030    0.732750   5.6948   70.60 -0.2991 -0.0151  0.2841  1457.4703  0.112490 -416.810285 -416.801807 -416.800863 -416.844762  29.496 -1566.082996 -1574.095031 -1582.391955 -1464.588436
36336    gdb_36337                C1C(CN1CC#N)C#N       5.36848    0.758730    0.716200   2.8383   74.97 -0.2628  0.0031  0.2660  1503.2714  0.124851 -396.924223 -396.915717 -396.914773 -396.958375  30.066 -1625.309178 -1634.192196 -1643.082116 -1516.873113
36337    gdb_36338                 C#CCC1CC11CCC1       5.01237    0.795180    0.758320   0.9238   89.64 -0.2519  0.0579  0.3097  1559.9804  0.181277 -349.896877 -349.887554 -349.886609 -349.931598  35.248 -2053.619211 -2066.434200 -2078.288473 -1913.037115
36338    gdb_36339                 C#CCC1CC11CCO1       5.08126    0.815590    0.776710   1.7343   82.30 -0.2265  0.0539  0.2804  1492.8406  0.157310 -385.818271 -385.809184 -385.808240 -385.852820  33.687 -1867.960006 -1879.145354 -1889.814262 -1740.384916
36339    gdb_36340                 C#CCC1CC11COC1       5.01802    0.799840    0.760010   1.2360   81.94 -0.2444  0.0474  0.2919  1506.8326  0.157545 -385.813711 -385.804661 -385.803717 -385.848200  33.393 -1865.098565 -1876.307131 -1886.976039 -1737.485825
36340    gdb_36341                 C#CCC1NC11CCC1       4.78415    0.819310    0.779140   1.8837   86.22 -0.2392  0.0584  0.2975  1517.5886  0.170023 -365.942508 -365.933400 -365.932456 -365.976921  34.407 -1933.648903 -1945.709626 -1956.971530 -1799.250908
36341    gdb_36342                 C#CCC1NC11COC1       5.34398    0.795590    0.758830   1.5196   78.60 -0.2460  0.0476  0.2936  1494.2716  0.146159 -401.857913 -401.849021 -401.848076 -401.892272  32.600 -1744.231547 -1754.650078 -1764.725363 -1622.914604
36342    gdb_36343                 C#CCC1OC11CCC1       5.09491    0.823750    0.781600   2.1153   82.40 -0.2563  0.0516  0.3078  1496.7049  0.157194 -385.827563 -385.818547 -385.817602 -385.861940  33.711 -1873.790820 -1885.020721 -1895.689001 -1746.107798
36343    gdb_36344                 C#CCC1OC11COC1       5.62528    0.804380    0.765180   1.5445   74.85 -0.2573  0.0420  0.2993  1468.3755  0.133335 -421.741784 -421.732989 -421.732045 -421.776084  31.901 -1683.630492 -1693.221340 -1702.704256 -1569.014091
36344    gdb_36345                 C#CCN1CC12CCC2       3.07644    1.195420    1.016140   0.9227   84.74 -0.2293  0.0401  0.2693  1241.9910  0.169609 -365.931616 -365.922601 -365.921657 -365.965472  34.318 -1926.814075 -1938.933157 -1950.195061 -1792.066558
36345    gdb_36346                 C#CCN1CC12COC2       3.04000    1.237400    1.042720   1.8154   77.18 -0.2394  0.0303  0.2697  1178.7485  0.145900 -401.848259 -401.839513 -401.838569 -401.881948  32.450 -1738.173575 -1748.683723 -1758.759635 -1616.436201
36346    gdb_36347                 N#CCC1CC11CCC1       5.01750    0.796380    0.759570   4.3774   84.42 -0.2772  0.0382  0.3155  1525.8465  0.171127 -366.006057 -365.997123 -365.996179 -366.040588  33.099 -1973.526473 -1985.696382 -1996.958286 -1839.202524
36347    gdb_36348                 N#CCC1CC11CCO1       5.08910    0.816340    0.777530   4.5561   77.18 -0.2407  0.0343  0.2750  1459.8218  0.147140 -401.926845 -401.918146 -401.917202 -401.961200  31.550 -1787.486997 -1798.026638 -1808.102550 -1666.167544
36348    gdb_36349                 N#CCC1CC11COC1       5.01696    0.800810    0.760890   2.3340   76.82 -0.2562  0.0279  0.2841  1473.5700  0.147367 -401.921908 -401.913241 -401.912297 -401.956208  31.267 -1784.388985 -1794.948706 -1805.024618 -1663.035019
36349    gdb_36350                 N#CCC1NC11CCC1       4.82521    0.820020    0.779480   4.9439   81.02 -0.2569  0.0382  0.2950  1484.5492  0.159830 -382.051449 -382.042720 -382.041776 -382.085718  32.273 -1853.406190 -1864.815558 -1875.484466 -1725.295207
36350    gdb_36351                 N#CCC1NC11COC1       5.36757    0.796400    0.759540   2.9607   73.51 -0.2604  0.0280  0.2884  1460.8940  0.135936 -417.965915 -417.957402 -417.956458 -418.000108  30.488 -1663.399602 -1673.166780 -1682.649696 -1548.355867
36351    gdb_36352                 N#CCC1OC11CCC1       5.12095    0.823880    0.781590   5.2758   77.25 -0.2772  0.0304  0.3076  1465.0250  0.146969 -401.935253 -401.926616 -401.925671 -401.969465  31.598 -1792.763093 -1803.341639 -1813.416924 -1671.353906
36352    gdb_36353                 N#CCC1OC11COC1       5.64235    0.804130    0.765120   3.2819   69.81 -0.2693  0.0203  0.2897  1437.0063  0.123073 -437.848444 -437.840023 -437.839079 -437.882573  29.815 -1601.956431 -1610.892787 -1619.782707 -1493.610099
36353    gdb_36354               C1CC2(C1)CN2CC#N       5.19404    0.836180    0.798440   4.8130   81.39 -0.2503  0.0259  0.2762  1453.5589  0.159198 -382.038854 -382.030150 -382.029206 -382.072936  32.219 -1845.502714 -1856.927770 -1867.596678 -1717.274387
36354    gdb_36355               C1C2(N1CC#N)COC2       5.17202    0.841820    0.801250   2.8716   73.83 -0.2598  0.0154  0.2751  1401.4707  0.135342 -417.953326 -417.944851 -417.943907 -417.987339  30.422 -1655.499891 -1665.290914 -1674.773830 -1540.343205
36355    gdb_36356                 C#CCC1CC1C1CC1       4.36992    0.761300    0.694970   0.8130   90.00 -0.2467  0.0570  0.3037  1658.0795  0.181155 -349.892175 -349.882654 -349.881710 -349.927385  35.811 -2050.668664 -2063.359406 -2075.214306 -1910.393420
36356    gdb_36357                 C#CCC1CC1C1CO1       3.86992    0.892350    0.818600   2.2782   81.70 -0.2534  0.0604  0.3138  1436.4088  0.157618 -385.816711 -385.807610 -385.806665 -385.851189  33.800 -1866.981092 -1878.157655 -1888.825935 -1739.361449
36357    gdb_36358                 C#CCC1CC1N1CC1       4.39629    0.806100    0.741890   1.8818   87.20 -0.2359  0.0619  0.2977  1563.7770  0.169332 -365.928373 -365.919088 -365.918144 -365.963187  34.740 -1924.779063 -1936.728717 -1947.990621 -1790.632700
36358    gdb_36359                 C#CCC1CN1C1CC1       2.31771    1.273120    0.894930   1.1865   85.30 -0.2297  0.0511  0.2808  1331.8092  0.169213 -365.926787 -365.917536 -365.916592 -365.961554  34.873 -1923.783834 -1935.754823 -1947.016727 -1789.607977
36359    gdb_36360                 C#CCC1NC1C1CN1       4.02645    0.883290    0.823190   2.8921   81.71 -0.2375  0.0552  0.2927  1436.0800  0.159443 -381.978701 -381.969736 -381.968792 -382.013012  33.481 -1807.756165 -1819.017442 -1829.686350 -1679.671538
36360    gdb_36361                 C#CCC1NC1C1CO1       4.95434    0.746910    0.688740   2.2262   79.08 -0.2507  0.0481  0.2989  1602.1698  0.145885 -401.857092 -401.847969 -401.847025 -401.892127  33.177 -1743.716362 -1753.989939 -1764.065851 -1622.823615
36361    gdb_36362                 C#CCC1OC1C1CC1       5.01294    0.746060    0.699900   2.1654   83.12 -0.2578  0.0511  0.3090  1630.1164  0.157076 -385.818855 -385.809566 -385.808621 -385.854016  34.176 -1868.326471 -1879.385062 -1890.053343 -1741.135417
36362    gdb_36363                 C#CCC1OC1C1CN1       3.92601    0.918390    0.853100   1.9869   77.87 -0.2495  0.0481  0.2975  1387.0919  0.146523 -401.859937 -401.851033 -401.850089 -401.894340  32.767 -1745.501625 -1755.912627 -1765.988539 -1624.212293
36363    gdb_36364                 C#CCC1OC1C1CO1       3.82532    0.940890    0.855570   2.4073   74.91 -0.2587  0.0491  0.3078  1362.3601  0.133386 -421.740119 -421.731248 -421.730304 -421.774562  32.174 -1682.585690 -1692.128847 -1701.611763 -1568.059022
36364    gdb_36365                 C#CCN1CC1C1CC1       2.48072    1.180220    0.997870   1.0465   85.23 -0.2238  0.0393  0.2631  1291.4241  0.169518 -365.923838 -365.914581 -365.913637 -365.958309  34.820 -1921.933310 -1933.900534 -1945.162438 -1787.571711
36365    gdb_36366                 C#CCN1CC1C1CN1       2.53209    1.168880    0.991150   0.7212   81.88 -0.2262  0.0335  0.2597  1272.8878  0.158352 -381.963163 -381.954063 -381.953119 -381.997557  33.795 -1798.005930 -1809.182493 -1819.851401 -1669.973386
36366    gdb_36367                 C#CCN1CC1C1CO1       4.04485    0.919330    0.846830   2.2306   78.67 -0.2337  0.0462  0.2800  1383.4805  0.145669 -401.845700 -401.836739 -401.835795 -401.880070  32.873 -1736.567779 -1746.943013 -1757.018925 -1615.257739
36367    gdb_36368                 N#CCC1CC1C1CC1       4.32528    0.766040    0.698570   4.2834   84.72 -0.2643  0.0376  0.3018  1619.0548  0.170976 -366.001363 -365.992224 -365.991280 -366.036450  33.663 -1970.580945 -1982.622216 -1993.884120 -1836.605891
36368    gdb_36369                 N#CCC1CC1C1CO1       3.81953    0.904910    0.826850   5.4391   76.49 -0.2826  0.0406  0.3232  1395.1678  0.147484 -401.926104 -401.917412 -401.916468 -401.960335  31.624 -1787.022013 -1797.566046 -1807.641958 -1665.624749
36369    gdb_36370                 N#CCC1CC1N1CC1       4.32629    0.812730    0.749390   5.2632   82.01 -0.2504  0.0429  0.2933  1522.6713  0.159232 -382.038079 -382.029211 -382.028267 -382.072624  32.551 -1845.016395 -1856.338539 -1867.007447 -1717.078605
36370    gdb_36371                 N#CCC1CN1C1CC1       2.31091    1.304080    0.907000   3.9677   80.43 -0.2430  0.0308  0.2738  1293.3417  0.159018 -382.035066 -382.026200 -382.025255 -382.069646  32.740 -1843.125710 -1854.449110 -1865.117390 -1715.209883
36371    gdb_36372                 N#CCC1NC1C1CC1       4.71205    0.753350    0.694490   4.7404   81.49 -0.2594  0.0373  0.2967  1613.1282  0.159642 -382.044558 -382.035554 -382.034610 -382.079660  32.802 -1849.082025 -1860.318829 -1870.987737 -1721.493758
36372    gdb_36373                 N#CCC1NC1C1CN1       3.96394    0.896260    0.832360   5.0163   76.58 -0.2501  0.0347  0.2848  1394.5008  0.149295 -398.087241 -398.078686 -398.077741 -398.121300  31.318 -1727.261821 -1737.891196 -1747.966480 -1605.396435
36373    gdb_36374                 N#CCC1NC1C1CO1       3.79389    0.931520    0.843510   5.7591   73.45 -0.2701  0.0375  0.3076  1358.4279  0.136159 -417.967022 -417.958496 -417.957552 -418.001138  30.722 -1664.094255 -1673.853275 -1683.336191 -1549.002201
36374    gdb_36375                 N#CCC1OC1C1CC1       4.97748    0.747450    0.700980   5.2878   77.94 -0.2761  0.0298  0.3059  1596.0375  0.146871 -401.926469 -401.917568 -401.916624 -401.961419  32.055 -1787.251054 -1797.663938 -1807.739850 -1666.304969
36375    gdb_36376                 N#CCC1OC1C1CN1       3.88922    0.928470    0.858160   4.8933   72.83 -0.2616  0.0266  0.2881  1351.0207  0.136278 -417.967219 -417.958698 -417.957754 -418.001433  30.654 -1664.217874 -1673.980031 -1683.462947 -1549.187317
36376    gdb_36377                 N#CCC1OC1C1CO1       3.77877    0.953480    0.863320   5.6781   69.78 -0.2853  0.0285  0.3139  1323.4378  0.123197 -437.848186 -437.839724 -437.838780 -437.882379  30.023 -1601.794534 -1610.705161 -1619.595081 -1493.488363
36377    gdb_36378                 N#CCN1CC1C1CC1       2.36614    1.444710    1.070090   2.5674   78.80 -0.2448  0.0215  0.2663  1170.3085  0.159281 -382.029344 -382.020457 -382.019513 -382.063760  32.679 -1839.535103 -1850.845326 -1861.514234 -1711.516365
36378    gdb_36379                 N#CCN1CC1C1CN1       2.54323    1.195220    1.007360   3.6496   76.82 -0.2414  0.0135  0.2550  1234.5900  0.148049 -398.070330 -398.061567 -398.060623 -398.104701  31.746 -1716.650016 -1727.148869 -1737.224781 -1594.980413
36379    gdb_36380                 N#CCN1CC1C1CO1       4.75359    0.790440    0.719170   3.4378   74.30 -0.2569  0.0154  0.2722  1510.1071  0.135024 -417.950633 -417.941905 -417.940960 -417.985359  30.996 -1653.810010 -1663.442273 -1672.924561 -1539.100737
36380    gdb_36381                  C#CCC1CC1CC#C       5.81175    0.656840    0.632950   0.3842   88.13 -0.2597  0.0474  0.3071  1751.0781  0.156263 -348.671121 -348.661238 -348.660294 -348.706698  36.342 -1912.297909 -1922.984388 -1933.653296 -1785.623923
36381    gdb_36382                  C#CCC1CC1CC#N       5.76773    0.657740    0.634460   3.6115   82.85 -0.2705  0.0306  0.3010  1715.4056  0.146124 -364.779571 -364.770084 -364.769140 -364.814960  34.166 -1831.747089 -1841.792881 -1851.868793 -1711.332505
36382    gdb_36383                  C#CCC1CN1CC#C       2.22139    1.260770    1.017520   1.0343   82.91 -0.2333  0.0350  0.2683  1243.7720  0.144634 -364.702727 -364.693197 -364.692253 -364.737434  35.304 -1783.526788 -1793.545596 -1803.621508 -1662.684242
36383    gdb_36384                  C#CCC1CN1CC#N       2.20129    1.318900    1.053290   2.4709   77.66 -0.2530  0.0161  0.2691  1193.7827  0.134361 -380.810426 -380.801252 -380.800308 -380.844981  33.223 -1702.504708 -1711.857730 -1721.340646 -1587.944155
36384    gdb_36385                  C#CCC1NC1CC#C       6.33664    0.656110    0.633210   1.6153   84.98 -0.2484  0.0490  0.2973  1734.9352  0.144948 -364.714397 -364.704650 -364.703706 -364.749967  35.485 -1790.849818 -1800.732457 -1810.808369 -1670.548812
36385    gdb_36386                  C#CCC1NC1CC#N       6.27941    0.657260    0.635370   4.1182   79.73 -0.2640  0.0312  0.2952  1698.3969  0.134757 -380.822591 -380.813233 -380.812289 -380.858000  33.327 -1710.138355 -1719.375915 -1728.858831 -1596.113695
36386    gdb_36387                  C#CCC1OC1CC#C       6.02693    0.671470    0.655760   2.0567   81.24 -0.2617  0.0425  0.3043  1686.8708  0.132029 -384.595845 -384.586183 -384.585238 -384.631437  34.745 -1728.728309 -1737.775734 -1747.258022 -1615.178673
36387    gdb_36388                  C#CCC1OC1CC#N       6.03205    0.671030    0.655450   4.6992   76.05 -0.2753  0.0234  0.2987  1654.9294  0.121783 -400.702721 -400.693433 -400.692489 -400.738178  32.627 -1647.189790 -1655.582723 -1664.472643 -1539.932814
36388    gdb_36389                  C#CCN1CC1CC#N       2.19188    1.293830    1.031850   4.0083   77.81 -0.2484  0.0217  0.2701  1208.0392  0.134481 -380.810872 -380.801748 -380.800804 -380.845373  33.131 -1702.784577 -1712.168974 -1721.651890 -1588.190138
36389    gdb_36390                  N#CCC1CC1CC#N       5.74897    0.657720    0.634840   2.5263   77.62 -0.3152  0.0164  0.3317  1681.9363  0.135928 -380.886890 -380.877784 -380.876840 -380.922090  32.051 -1750.486556 -1759.882248 -1769.365164 -1636.330746
36390    gdb_36391                  N#CCC1CN1CC#N       2.17833    1.357370    1.073130   3.7053   72.61 -0.2683  0.0031  0.2714  1156.3158  0.124112 -396.917390 -396.908597 -396.907653 -396.951755  31.124 -1621.021409 -1629.724332 -1638.614252 -1512.719004
36391    gdb_36392                  N#CCC1NC1CC#N       6.26025    0.657370    0.636180   3.4670   74.54 -0.2861  0.0181  0.3042  1664.3485  0.124515 -396.929640 -396.920656 -396.919712 -396.964885  31.227 -1628.708395 -1637.291463 -1646.181383 -1520.958197
36392    gdb_36393                  N#CCC1OC1CC#N       6.07796    0.669400    0.653510   4.6821   70.91 -0.3054  0.0100  0.3154  1625.6282  0.111473 -416.808386 -416.799454 -416.798510 -416.843749  30.570 -1564.891357 -1572.618503 -1580.915427 -1463.952769
36393    gdb_36394               C#CCC1CC2(C1)CC2       4.83135    0.791020    0.741040   0.6277   89.49 -0.2549  0.0548  0.3097  1579.1883  0.181328 -349.898385 -349.889216 -349.888272 -349.932766  35.256 -2054.565495 -2067.477120 -2079.332020 -1913.770046
36394    gdb_36395               C#CCC1CC2(CC2)O1       4.53222    0.871450    0.812410   1.9800   82.33 -0.2281  0.0508  0.2789  1453.3261  0.157075 -385.823082 -385.814129 -385.813185 -385.857477  33.857 -1870.978952 -1882.248386 -1892.917294 -1743.307226
36395    gdb_36396               C#CCC1CC2(CO2)C1       5.05527    0.791270    0.739940   1.6130   81.88 -0.2600  0.0483  0.3083  1531.0247  0.157374 -385.824801 -385.815921 -385.814977 -385.858938  33.593 -1872.057640 -1883.372882 -1894.041790 -1744.224016
36396    gdb_36397               C#CCN1CC2(C1)CN2       5.10143    0.832180    0.773990   1.8074   83.10 -0.2199  0.0392  0.2591  1483.2124  0.158214 -381.970575 -381.961725 -381.960780 -382.004518  33.319 -1802.657027 -1813.990467 -1824.658748 -1674.341477
36397    gdb_36398               C#CCN1CC2(C1)CO2       5.24374    0.831100    0.772770   2.3477   79.32 -0.2242  0.0371  0.2614  1463.6735  0.145320 -401.853105 -401.844329 -401.843385 -401.887066  32.643 -1741.214483 -1751.705806 -1761.781718 -1619.647792
36398    gdb_36399               C1CC12CC(C2)CC#N       4.91350    0.786980    0.739220   4.0159   84.39 -0.2762  0.0345  0.3106  1551.4234  0.171196 -366.007323 -365.998544 -365.997600 -366.041500  33.104 -1974.320899 -1986.588072 -1997.849977 -1839.774812
36399    gdb_36400               N#CCC1CC2(CC2)O1       4.55338    0.872960    0.815160   5.2770   77.21 -0.2430  0.0294  0.2724  1420.7699  0.146898 -401.931068 -401.922498 -401.921554 -401.965321  31.717 -1790.136967 -1800.757557 -1810.833469 -1668.753509
36400    gdb_36401               N#CCC1CC2(CO2)C1       5.14664    0.786980    0.738050   3.4040   76.82 -0.2711  0.0279  0.2990  1503.5123  0.147204 -401.933089 -401.924593 -401.923648 -401.967043  31.461 -1791.405163 -1802.072189 -1812.147473 -1669.834079
36401    gdb_36402               C1CC12CN(C2)CC#N       5.13496    0.819700    0.768730   4.4158   81.73 -0.2351  0.0218  0.2569  1489.3783  0.159274 -382.037055 -382.028407 -382.027463 -382.070993  32.125 -1844.373825 -1855.834022 -1866.502930 -1716.055137
36402    gdb_36403             C1C2(N1)CN(C2)CC#N       5.22415    0.825040    0.770910   3.7665   78.05 -0.2383  0.0180  0.2563  1458.9606  0.147963 -398.077933 -398.069438 -398.068494 -398.111771  31.252 -1721.420967 -1732.087992 -1742.163904 -1599.416902
36403    gdb_36404               C1C2(CN1CC#N)CO2       5.37999    0.823120    0.769110   4.6989   74.27 -0.2436  0.0156  0.2592  1440.3345  0.135071 -417.960000 -417.951583 -417.950639 -417.993843  30.578 -1659.687886 -1669.515305 -1678.998221 -1544.424523
36404    gdb_36405                 C#CCC1CC2CC1C2       4.20354    1.000810    0.949730   0.8346   87.64 -0.2567  0.0591  0.3159  1314.1780  0.184197 -349.914482 -349.906421 -349.905477 -349.947188  32.499 -2064.666507 -2078.273412 -2090.128313 -1922.819980
36405    gdb_36406                 C#CCC1CC2CC1O2       4.41775    1.019280    0.967510   1.6896   80.13 -0.2460  0.0571  0.3031  1261.3472  0.159851 -385.836373 -385.828449 -385.827505 -385.869079  31.238 -1879.319174 -1891.234315 -1901.903223 -1750.587585
36406    gdb_36407                 C#CCC1OC2CC1C2       3.96636    1.077750    1.005630   1.4721   80.35 -0.2414  0.0520  0.2934  1232.9511  0.159932 -385.835085 -385.827268 -385.826324 -385.867698  31.131 -1878.510942 -1890.493227 -1901.162135 -1749.720995
36407    gdb_36408                 N#CCC1CC2CC1C2       4.22654    1.001680    0.951720   4.2164   82.52 -0.3070  0.0391  0.3461  1284.2753  0.174062 -366.023661 -366.015984 -366.015040 -366.056203  30.346 -1984.573141 -1997.531829 -2008.793733 -1849.001077
36408    gdb_36409                 N#CCC1CC2CC1O2       4.44006    1.022870    0.971940   4.0508   75.11 -0.2625  0.0371  0.2996  1229.4635  0.149710 -401.945414 -401.937887 -401.936942 -401.977915  29.071 -1799.139212 -1810.414293 -1820.489578 -1676.656357
36409    gdb_36410                 N#CCC1CC2CN1C2       3.92487    1.086950    1.005270   5.4882   79.15 -0.2419  0.0376  0.2795  1219.4628  0.162385 -382.050318 -382.042801 -382.041856 -382.082756  29.510 -1852.696477 -1864.866387 -1875.534667 -1723.436526
36410    gdb_36411                 N#CCC1OC2CC1C2       4.00115    1.077360    1.007090   3.6272   75.36 -0.2579  0.0314  0.2893  1204.8232  0.149614 -401.943357 -401.935887 -401.934943 -401.975871  29.080 -1797.848426 -1809.159275 -1819.235187 -1675.373729
36411    gdb_36412                 N#CCN1CC2CC1C2       4.43476    1.038300    0.989230   4.5644   79.59 -0.2285  0.0278  0.2563  1234.1828  0.161617 -382.050922 -382.043291 -382.042347 -382.083531  29.771 -1853.075493 -1865.173866 -1875.842774 -1723.922845
36412    gdb_36413                 C#CCC1CC2CC2C1       3.61780    1.019430    0.952920   0.7784   87.08 -0.2571  0.0557  0.3128  1320.3969  0.183467 -349.923074 -349.914504 -349.913560 -349.956409  33.721 -2070.058065 -2083.345568 -2095.200468 -1928.606241
36413    gdb_36414                 C#CCC1CC2CC2O1       4.48615    0.968980    0.872760   1.9701   80.97 -0.2392  0.0557  0.2949  1349.2101  0.158829 -385.843436 -385.835043 -385.834099 -385.876884  32.349 -1883.751270 -1895.372109 -1906.041017 -1755.485293
36414    gdb_36415                 C#CCC1CC2OC2C1       3.65725    1.074310    1.009150   2.0787   79.83 -0.2546  0.0561  0.3107  1236.4129  0.159474 -385.854524 -385.846312 -385.845368 -385.887440  31.985 -1890.709090 -1902.443508 -1913.112416 -1762.109278
36415    gdb_36416                 C#CCC1OC2CC2O1       4.88671    0.993990    0.903820   1.4332   73.73 -0.2502  0.0516  0.3018  1283.7780  0.134576 -421.766659 -421.758541 -421.757597 -421.799854  30.832 -1699.239779 -1709.255450 -1718.738366 -1583.929980
36416    gdb_36417                 C#CCN1CC2NC2C1       3.94684    1.070440    1.005270   2.3185   80.97 -0.2059  0.0506  0.2565  1235.1717  0.160225 -381.996900 -381.988628 -381.987684 -382.030057  31.995 -1819.176201 -1830.872342 -1841.541250 -1690.367429
36417    gdb_36418                 C#CCN1CC2OC2C1       3.96876    1.087870    1.019910   1.4212   76.92 -0.2139  0.0440  0.2579  1204.5902  0.147447 -401.881280 -401.873131 -401.872186 -401.914346  31.162 -1758.894549 -1769.779320 -1779.854605 -1636.766238
36418    gdb_36419                 N#CCC1CC2CC2C1       3.62989    1.021250    0.955620   4.1215   81.88 -0.2772  0.0357  0.3128  1290.6054  0.173214 -366.032110 -366.023892 -366.022948 -366.065342  31.629 -1989.874965 -2002.494171 -2013.756075 -1854.735881
36419    gdb_36420                 N#CCC1CC2CC2O1       4.50322    0.972870    0.876270   5.2721   75.89 -0.2536  0.0350  0.2885  1316.5307  0.148673 -401.951939 -401.943934 -401.942990 -401.985204  30.201 -1803.233708 -1814.208840 -1824.284752 -1681.230270
36420    gdb_36421                 N#CCC1CC2CN2C1       3.71261    1.037700    0.960320   4.1293   78.27 -0.2388  0.0293  0.2682  1261.0105  0.161461 -382.067420 -382.059323 -382.058379 -382.100639  30.723 -1863.428136 -1875.234090 -1885.902998 -1734.658269
36421    gdb_36422                 N#CCC1CC2OC2C1       3.65011    1.083870    1.020250   4.6659   74.67 -0.2735  0.0363  0.3098  1201.4360  0.149315 -401.963749 -401.955930 -401.954986 -401.996471  29.830 -1810.644589 -1821.736438 -1831.812350 -1688.300414
36422    gdb_36423                 N#CCC1OC2CC2O1       4.90394    0.997050    0.907190   4.5913   68.77 -0.2659  0.0298  0.2956  1252.1224  0.124308 -437.874063 -437.866313 -437.865369 -437.907099  28.749 -1618.032584 -1627.389998 -1636.279918 -1509.000385
36423    gdb_36424                 N#CCN1CC2CC2C1       4.11002    1.034640    1.017190   3.2436   79.23 -0.2329  0.0268  0.2597  1233.1165  0.161428 -382.070045 -382.061998 -382.061054 -382.103015  30.667 -1865.075347 -1876.912677 -1887.581585 -1736.149231
36424    gdb_36425                 N#CCN1CC2NC2C1       3.99613    1.068570    1.008530   5.6096   75.77 -0.2262  0.0307  0.2569  1206.1841  0.150074 -398.105673 -398.097798 -398.096854 -398.138653  29.843 -1738.828067 -1749.884148 -1759.960060 -1616.285599
36425    gdb_36426                 N#CCN1CC2OC2C1       4.02527    1.084510    1.021460   4.4870   71.75 -0.2341  0.0235  0.2576  1177.1579  0.137242 -417.989161 -417.981390 -417.980446 -418.022091  29.044 -1677.986676 -1688.219466 -1697.702382 -1562.150398
36426    gdb_36427                 C#CCC1CC2CCC12       4.13599    0.943520    0.874500   0.8605   87.89 -0.2516  0.0587  0.3103  1392.5099  0.182504 -349.894919 -349.886184 -349.885240 -349.928929  33.745 -2052.390549 -2065.574513 -2077.429413 -1911.362294
36427    gdb_36428                 C#CCC1CC2COC12       4.03035    1.008300    0.935510   1.7779   80.54 -0.2436  0.0572  0.3008  1294.9274  0.158830 -385.819896 -385.811492 -385.810548 -385.853545  31.896 -1868.979708 -1880.593645 -1891.262553 -1740.839860
36428    gdb_36429                 C#CCC1CC2OCC12       4.10509    0.977470    0.910230   1.6578   80.48 -0.2430  0.0511  0.2941  1316.4527  0.158788 -385.816962 -385.808519 -385.807575 -385.850849  31.950 -1867.138597 -1878.728061 -1889.396969 -1739.148096
36429    gdb_36430                 C#CCC1NC2COC12       3.74046    1.101550    0.971550   2.6913   77.15 -0.2326  0.0544  0.2870  1235.9778  0.147461 -401.860110 -401.851895 -401.850950 -401.893439  31.321 -1745.610184 -1756.453539 -1766.528824 -1623.646907
36430    gdb_36431                 C#CCC1OC2CCC12       4.15493    0.999840    0.934940   2.1924   81.07 -0.2414  0.0551  0.2965  1306.0661  0.158557 -385.820597 -385.812150 -385.811206 -385.854294  32.148 -1869.419592 -1881.006546 -1891.675454 -1741.309865
36431    gdb_36432                 C#CCC1OC2COC12       3.78721    1.120450    0.992680   1.4416   73.38 -0.2532  0.0444  0.2976  1202.9506  0.134990 -421.743568 -421.735527 -421.734583 -421.776769  30.235 -1684.749968 -1694.813958 -1704.296874 -1569.443935
36432    gdb_36433                 C#CCN1CC2OCC12       4.77230    0.943810    0.884980   2.0389   78.32 -0.2209  0.0382  0.2591  1324.7846  0.146587 -401.848962 -401.840661 -401.839716 -401.882348  31.187 -1738.614713 -1749.404103 -1759.479388 -1616.687205
36433    gdb_36434                 N#CCC1CC2CCC12       4.15887    0.942050    0.874270   4.2456   82.76 -0.2795  0.0385  0.3181  1363.8363  0.172351 -366.004126 -365.995781 -365.994837 -366.037925  31.603 -1972.314753 -1984.854265 -1996.116169 -1837.531467
36434    gdb_36435                 N#CCC1CC2CCN12       3.50450    1.131790    0.969750   5.0106   78.94 -0.2205  0.0301  0.2506  1237.6954  0.160714 -382.037057 -382.028895 -382.027951 -382.070768  30.683 -1844.375080 -1856.140247 -1866.809155 -1715.913948
36435    gdb_36436                 N#CCC1CC2COC12       4.00633    1.015070    0.943740   4.1290   75.48 -0.2601  0.0374  0.2976  1260.3305  0.148657 -401.929126 -401.921108 -401.920164 -401.962600  29.756 -1788.918345 -1799.885320 -1809.961232 -1667.046057
36436    gdb_36437                 N#CCC1CC2OCC12       4.11129    0.978330    0.911740   3.8932   75.39 -0.2553  0.0311  0.2864  1286.6824  0.148554 -401.925414 -401.917325 -401.916381 -401.959286  29.841 -1786.589032 -1797.511453 -1807.587365 -1664.966492
36437    gdb_36438                 N#CCC1NC2COC12       4.17341    1.027240    0.957000   4.6252   72.41 -0.2441  0.0384  0.2825  1232.0334  0.137124 -417.969187 -417.961324 -417.960380 -418.002334  29.268 -1665.452812 -1675.627870 -1685.110786 -1549.752702
36438    gdb_36439                 N#CCC1OC2CCC12       4.16427    1.000840    0.937690   5.5421   75.92 -0.2585  0.0338  0.2923  1275.8889  0.148362 -401.928771 -401.920708 -401.919764 -401.962292  30.020 -1788.695579 -1799.634316 -1809.710228 -1666.852784
36439    gdb_36440                 N#CCC1OC2CNC12       4.10896    1.041410    0.978670   6.5596   72.81 -0.2453  0.0398  0.2851  1222.3617  0.137091 -417.969250 -417.961395 -417.960451 -418.002373  29.276 -1665.492345 -1675.672423 -1685.155339 -1549.777175
36440    gdb_36441                 N#CCC1OC2COC12       4.11278    1.060740    0.995770   4.9251   68.76 -0.2682  0.0311  0.2993  1189.1461  0.124580 -437.850280 -437.842575 -437.841630 -437.883354  28.201 -1603.108537 -1612.494190 -1621.383482 -1494.100184
36441    gdb_36442                 N#CCN1CC2CCC12       4.31599    0.951900    0.896180   4.4976   80.59 -0.2305  0.0232  0.2537  1335.7397  0.160175 -382.037626 -382.029380 -382.028436 -382.071224  30.810 -1844.732133 -1856.444588 -1867.113496 -1716.200092
36442    gdb_36443                 N#CCN1CC2OCC12       4.76274    0.939380    0.885710   4.4546   73.28 -0.2402  0.0166  0.2568  1298.8435  0.136277 -417.955948 -417.947991 -417.947047 -417.989275  29.145 -1657.145220 -1667.261293 -1676.744209 -1541.558062
36443    gdb_36444                 C#CCC1CCC11CC1       3.32905    1.004490    0.850680   0.6932   88.89 -0.2551  0.0568  0.3119  1408.5857  0.181286 -349.897961 -349.888724 -349.887780 -349.932393  35.313 -2054.299431 -2067.168386 -2079.023286 -1913.535985
36444    gdb_36445                 C#CCC1CCC11CO1       3.41699    1.002150    0.847040   1.5508   81.36 -0.2557  0.0515  0.3072  1371.3816  0.157538 -385.824412 -385.815510 -385.814566 -385.858428  33.563 -1871.813539 -1883.114976 -1893.783884 -1743.903987
36445    gdb_36446                 C#CCC1COC11CC1       3.70241    0.990170    0.862200   1.2851   81.48 -0.2288  0.0488  0.2776  1363.6100  0.157271 -385.819181 -385.810151 -385.809207 -385.853694  33.726 -1868.531039 -1879.752155 -1890.421063 -1740.933359
36446    gdb_36447                 C#CCC1OCC11CC1       2.50636    1.363380    0.989300   1.4563   80.41 -0.2444  0.0466  0.2910  1219.7177  0.157712 -385.820793 -385.811912 -385.810968 -385.854737  33.461 -1869.542584 -1880.857199 -1891.526107 -1741.587851
36447    gdb_36448                 C#CCC1OCC11CN1       2.54464    1.379000    0.996530   1.4757   76.86 -0.2459  0.0395  0.2854  1191.6712  0.146601 -401.862489 -401.853802 -401.852858 -401.896217  32.487 -1747.103028 -1757.650199 -1767.726111 -1625.390127
36448    gdb_36449                 C#CCC1OCC11CO1       2.56579    1.366470    0.986100   1.5909   73.34 -0.2566  0.0410  0.2976  1186.4394  0.133680 -421.744020 -421.735400 -421.734456 -421.777780  31.825 -1685.033602 -1694.734264 -1704.217180 -1570.078346
36449    gdb_36450                 N#CCC1CCC11CC1       3.32621    1.006190    0.851330   4.1033   83.72 -0.2798  0.0367  0.3165  1378.8568  0.171102 -366.006983 -365.998120 -365.997176 -366.041276  33.184 -1974.107546 -1986.322009 -1997.583913 -1839.634250
36450    gdb_36451                 N#CCC1CCC11CN1       3.35590    1.006600    0.850050   2.9061   80.15 -0.2546  0.0312  0.2858  1356.6133  0.160018 -382.048712 -382.040060 -382.039116 -382.082719  32.209 -1851.688698 -1863.146385 -1873.815293 -1723.413308
36451    gdb_36452                 N#CCC1CCC11CO1       3.41410    1.003760    0.847560   3.6140   76.32 -0.2747  0.0314  0.3060  1341.7648  0.147345 -401.932718 -401.924196 -401.923251 -401.966557  31.440 -1791.172357 -1801.823068 -1811.898352 -1669.529110
36452    gdb_36453                 N#CCC1COC11CC1       3.69913    0.990700    0.863280   3.2218   76.42 -0.2420  0.0277  0.2697  1334.2696  0.147017 -401.927016 -401.918348 -401.917404 -401.961426  31.632 -1787.594301 -1798.153395 -1808.229307 -1666.309361
36453    gdb_36454                 N#CCC1NCC11CN1       3.50720    1.010770    0.860240   3.2332   76.98 -0.2441  0.0322  0.2763  1329.7613  0.148777 -398.088250 -398.079752 -398.078808 -398.122014  31.430 -1727.894977 -1738.560120 -1748.636032 -1605.844477
36454    gdb_36455                 N#CCC1NCC11CO1       3.58078    1.005970    0.856740   3.6249   73.14 -0.2504  0.0316  0.2820  1315.9482  0.136015 -417.971354 -417.962955 -417.962010 -418.005074  30.690 -1666.812624 -1676.651337 -1686.133626 -1551.472077
36455    gdb_36456                 N#CCC1OCC11CC1       3.60663    1.006750    0.868850   5.6367   76.83 -0.2613  0.0319  0.2933  1332.9611  0.147215 -401.926555 -401.917941 -401.916997 -401.960622  31.483 -1787.305019 -1797.897999 -1807.973911 -1665.804844
36456    gdb_36457                 N#CCC1OCC11CN1       3.65365    1.006410    0.866710   4.6687   73.31 -0.2639  0.0262  0.2901  1311.0252  0.135984 -417.966984 -417.958548 -417.957604 -418.000885  30.562 -1664.070409 -1673.885905 -1683.368821 -1548.843442
36457    gdb_36458                 N#CCC1OCC11CO1       3.72674    1.001650    0.862180   4.9208   69.56 -0.2744  0.0251  0.2995  1297.8425  0.123205 -437.849191 -437.840854 -437.839909 -437.883045  29.834 -1602.425180 -1611.414247 -1620.303539 -1493.906284
36458    gdb_36459                 C1CC12CCN2CC#N       3.40815    1.064170    0.895920   4.4127   80.80 -0.2245  0.0254  0.2499  1313.0573  0.159140 -382.038092 -382.029419 -382.028475 -382.071963  32.379 -1845.024552 -1856.469061 -1867.137969 -1716.663821
36459    gdb_36460                  C#CC1CCC1CC#N       2.73221    1.090690    0.840470   3.8080   82.33 -0.2716  0.0223  0.2940  1347.8684  0.147006 -364.786866 -364.777872 -364.776928 -364.821132  33.132 -1836.324767 -1846.679921 -1856.755833 -1715.205490
36460    gdb_36461                  C#CC1CCN1CC#N       2.99299    1.098260    0.878000   4.2336   79.16 -0.2434  0.0072  0.2507  1296.4247  0.135028 -380.817684 -380.808765 -380.807821 -380.852001  32.234 -1707.059168 -1716.572205 -1726.055121 -1592.349268
36461    gdb_36462                  C#CC1CNC1CC#N       2.90207    1.080690    0.857380   4.1676   79.17 -0.2440  0.0212  0.2652  1319.6957  0.135719 -380.827205 -380.818314 -380.817369 -380.861509  32.314 -1713.033682 -1722.564288 -1732.046577 -1598.315624
36462    gdb_36463                  C#CC1COC1CC#N       2.88614    1.097560    0.854180   5.2038   75.20 -0.2721  0.0120  0.2841  1302.4821  0.122937 -400.706387 -400.697506 -400.696562 -400.741184  31.440 -1649.490238 -1658.138567 -1667.028487 -1541.819106
36463    gdb_36464                  C#CC1OCC1CC#N       2.87179    1.091830    0.849270   3.0815   74.97 -0.2695 -0.0003  0.2692  1302.9520  0.122976 -400.703025 -400.694147 -400.693203 -400.737989  31.331 -1647.380552 -1656.030764 -1664.920684 -1539.814215
36464    gdb_36465                  C#CCC1CCC1C#C       2.76137    1.079810    0.836420   0.6873   87.64 -0.2534  0.0384  0.2918  1380.2720  0.157195 -348.678095 -348.668725 -348.667781 -348.712494  35.284 -1916.674157 -1927.682548 -1938.351456 -1789.260965
36465    gdb_36466                  C#CCC1CCC1C#N       2.79908    1.083300    0.841670   3.8407   82.07 -0.2701  0.0191  0.2892  1349.7223  0.147031 -364.786101 -364.777090 -364.776146 -364.820368  33.133 -1835.844723 -1846.189209 -1856.265121 -1714.726073
36466    gdb_36467                  C#CCC1CNC1C#N       2.89283    1.083520    0.845030   4.3317   78.62 -0.2545  0.0077  0.2622  1327.4988  0.135705 -380.822396 -380.813519 -380.812575 -380.856547  32.329 -1710.015991 -1719.555383 -1729.038299 -1595.201924
36467    gdb_36468                  C#CCC1COC1C#C       2.90465    1.081040    0.845770   1.4650   80.08 -0.2546  0.0138  0.2684  1334.8080  0.133222 -384.595383 -384.586127 -384.585182 -384.630545  33.448 -1728.438400 -1737.740593 -1747.222882 -1614.618935
36468    gdb_36469                  C#CCC1COC1C#N       2.95129    1.081460    0.853170   3.9123   74.47 -0.2776 -0.0074  0.2702  1304.8741  0.122883 -400.700340 -400.691409 -400.690465 -400.735398  31.452 -1645.695691 -1654.312644 -1663.202564 -1538.188339
36469    gdb_36470                  C#CCC1NCC1C#N       2.98139    1.071070    0.857470   4.5365   79.02 -0.2464  0.0183  0.2647  1324.3306  0.135746 -380.825572 -380.816690 -380.815746 -380.859796  32.297 -1712.008959 -1721.545214 -1731.028130 -1597.240701
36470    gdb_36471                  C#CCC1OCC1C#C       2.90755    1.087520    0.849060   1.8020   80.49 -0.2495  0.0277  0.2772  1335.6167  0.133124 -384.598513 -384.589242 -384.588298 -384.633517  33.586 -1730.402503 -1739.695284 -1749.178200 -1616.483892
36471    gdb_36472                  C#CCC1OCC1C#N       2.95292    1.090720    0.855020   2.7614   75.26 -0.2647  0.0067  0.2714  1305.6293  0.122874 -400.704534 -400.695627 -400.694683 -400.739356  31.478 -1648.327464 -1656.959477 -1665.849397 -1540.672019
36472    gdb_36473                  C#CCN1CCC1C#C       3.10309    0.994770    0.806960   1.0909   85.63 -0.2289  0.0225  0.2513  1412.6253  0.145088 -364.711010 -364.701733 -364.700788 -364.745458  34.377 -1788.724445 -1798.902013 -1808.977298 -1667.719374
36473    gdb_36474                  C#CCN1CCC1C#N       3.15982    0.992560    0.810330   4.2499   79.99 -0.2470  0.0031  0.2501  1383.4731  0.134896 -380.817588 -380.808665 -380.807721 -380.851881  32.278 -1706.998928 -1716.509454 -1725.992370 -1592.273967
36474    gdb_36475                  N#CCC1CCC1C#N       2.86920    1.070180    0.858400   3.9826   76.72 -0.3173  0.0062  0.3235  1315.1593  0.136752 -380.893713 -380.885038 -380.884094 -380.927992  31.028 -1754.768050 -1764.434199 -1773.917115 -1640.034305
36475    gdb_36476                  N#CCC1CNC1C#N       2.86769    1.094230    0.850050   4.3592   73.42 -0.2686 -0.0066  0.2620  1294.4881  0.125465 -396.929605 -396.921104 -396.920160 -396.963582  30.224 -1628.686432 -1637.572587 -1646.462507 -1520.140553
36476    gdb_36477                  N#CCC1COC1C#N       2.92368    1.089590    0.855970   2.7333   69.35 -0.2961 -0.0218  0.2743  1274.4160  0.112587 -416.806438 -416.797862 -416.796918 -416.841413  29.393 -1563.668969 -1571.619508 -1579.916432 -1462.486908
36477    gdb_36478                  N#CCC1NCC1C#N       2.95517    1.083370    0.863000   4.6565   73.78 -0.2619  0.0022  0.2641  1290.2171  0.125478 -396.933154 -396.924626 -396.923682 -396.967266  30.220 -1630.913461 -1639.782673 -1648.672593 -1522.452296
36478    gdb_36479                  N#CCC1OCC1C#N       2.93465    1.100190    0.860000   4.1357   69.99 -0.2901 -0.0090  0.2811  1273.0525  0.112620 -416.810921 -416.802382 -416.801437 -416.845598  29.396 -1566.482092 -1574.455849 -1582.752146 -1465.113033
36479    gdb_36480                  N#CCN1CCC1C#N       3.10022    1.001440    0.812870   4.5271   74.80 -0.2670 -0.0140  0.2530  1353.4172  0.124623 -396.923184 -396.914620 -396.913676 -396.957334  30.235 -1624.657197 -1633.503818 -1642.393738 -1516.219876
36480    gdb_36481                 C#CCC1CCC2CC12       3.85351    1.012000    0.879890   0.8120   87.30 -0.2527  0.0596  0.3123  1359.6286  0.183524 -349.927366 -349.918842 -349.917898 -349.960610  33.667 -2072.751333 -2086.067702 -2097.922602 -1931.242406
36481    gdb_36482                 C#CCC1CCC2OC12       4.01588    1.025670    0.892560   1.7468   80.03 -0.2559  0.0562  0.3121  1308.9582  0.159327 -385.854722 -385.846383 -385.845439 -385.887994  32.082 -1890.833337 -1902.488061 -1913.156969 -1762.456918
36482    gdb_36483                 C#CCC1COC2CC12       3.98660    1.035960    0.901780   1.4272   79.79 -0.2312  0.0527  0.2839  1298.2676  0.159437 -385.841529 -385.833244 -385.832300 -385.874623  32.146 -1882.554610 -1894.243221 -1904.912129 -1754.066495
36483    gdb_36484                 C#CCC1OCC2CC12       4.12273    1.048030    0.916950   2.1172   81.00 -0.2470  0.0597  0.3067  1292.9368  0.159332 -385.849132 -385.840836 -385.839892 -385.882253  32.087 -1887.325561 -1899.007269 -1909.676177 -1758.854389
36484    gdb_36485                 C#CCC1OCC2NC12       4.16202    1.063610    0.927120   3.3974   77.94 -0.2390  0.0611  0.3001  1264.1223  0.147761 -401.888110 -401.879890 -401.878946 -401.921275  31.332 -1763.180436 -1774.020654 -1784.096566 -1641.114248
36485    gdb_36486                 C#CCC1OCC2OC12       4.23656    1.067800    0.931540   2.4376   73.92 -0.2521  0.0572  0.3092  1241.9701  0.134928 -421.771090 -421.762956 -421.762012 -421.804253  30.542 -1702.020271 -1712.025902 -1721.508818 -1586.690392
36486    gdb_36487                 N#CCC1CCC2CC12       3.86603    1.013930    0.882440   4.1510   82.23 -0.2790  0.0396  0.3186  1328.6876  0.173337 -366.036726 -366.028573 -366.027629 -366.069833  31.538 -1992.771546 -2005.431540 -2016.693444 -1857.554024
36487    gdb_36488                 N#CCC1CCC2CN12       3.69086    1.087220    0.944610   5.4668   78.92 -0.2439  0.0378  0.2817  1260.2328  0.161566 -382.072509 -382.064524 -382.063579 -382.105457  30.655 -1866.621529 -1878.497765 -1889.166045 -1737.681608
36488    gdb_36489                 N#CCC1CCC2NC12       3.94164    1.028790    0.894940   5.1292   79.01 -0.2498  0.0418  0.2915  1296.3888  0.162001 -382.079941 -382.071911 -382.070967 -382.113017  30.701 -1871.285176 -1883.133174 -1893.802082 -1742.425576
36489    gdb_36490                 N#CCC1CCC2OC12       4.02103    1.030710    0.897510   3.8853   75.02 -0.2745  0.0359  0.3104  1275.8662  0.149145 -401.963513 -401.955553 -401.954609 -401.996617  29.945 -1810.496497 -1821.499867 -1831.575779 -1688.392031
36490    gdb_36491                 N#CCC1CCN2CC12       4.06971    1.007580    0.885310   2.8325   78.57 -0.2430  0.0336  0.2766  1304.6396  0.161613 -382.071572 -382.063539 -382.062595 -382.104671  30.624 -1866.033553 -1877.879668 -1888.548576 -1737.188385
36491    gdb_36492                 N#CCC1COC2CC12       4.00621    1.035750    0.903090   4.1716   74.79 -0.2442  0.0319  0.2761  1269.4140  0.149202 -401.949715 -401.941802 -401.940857 -401.982652  30.040 -1801.838128 -1812.870991 -1822.946275 -1679.628867
36492    gdb_36493                 N#CCC1NCC2NC12       4.02572    1.067630    0.924800   5.4779   76.35 -0.2243  0.0421  0.2663  1250.2527  0.150166 -398.116986 -398.109002 -398.108057 -398.149972  30.277 -1745.927076 -1756.914758 -1766.990043 -1623.388373
36493    gdb_36494                 N#CCC1NCC2OC12       4.10669    1.069730    0.927510   4.3526   72.27 -0.2357  0.0366  0.2722  1229.6916  0.137323 -418.000096 -417.992191 -417.991247 -418.033096  29.516 -1684.848487 -1694.997190 -1704.480106 -1569.056134
36494    gdb_36495                 N#CCC1OCC2CC12       4.13307    1.053170    0.922220   5.4629   75.93 -0.2677  0.0392  0.3069  1259.9583  0.149185 -401.957980 -401.950072 -401.949127 -401.990918  29.939 -1807.024490 -1818.060490 -1828.135775 -1684.815857
36495    gdb_36496                 N#CCC1OCC2NC12       4.15107    1.074360    0.936860   6.6252   72.87 -0.2579  0.0420  0.2999  1227.2889  0.137626 -417.997315 -417.989489 -417.988544 -418.030298  29.161 -1683.103385 -1693.301661 -1702.783950 -1567.300364
36496    gdb_36497                 N#CCC1OCC2OC12       4.22831    1.077820    0.940680   5.2483   68.90 -0.2746  0.0364  0.3110  1205.9962  0.124751 -437.879497 -437.871747 -437.870803 -437.912495  28.401 -1621.442468 -1630.799882 -1639.689802 -1512.386424
36497    gdb_36498                 N#CCN1CCC2CC12       4.22145    1.032680    0.942230   4.3528   79.11 -0.2231  0.0230  0.2462  1266.7227  0.161261 -382.060576 -382.052556 -382.051611 -382.093607  30.819 -1859.133464 -1870.987737 -1881.656018 -1730.245626
36498    gdb_36499                  C#CCC1CC=CCO1       3.85420    1.020460    0.850280   1.5861   82.75 -0.2468  0.0204  0.2673  1355.4919  0.158817 -385.862929 -385.854273 -385.853329 -385.896472  32.962 -1895.983303 -1907.439107 -1918.108015 -1767.776939
36499    gdb_36500                  C#CCC1CCC=CC1       3.69430    0.960360    0.808550   0.6769   89.64 -0.2377  0.0299  0.2675  1441.5191  0.183079 -349.945079 -349.936197 -349.935253 -349.978743  34.418 -2083.866400 -2096.958120 -2108.813020 -1942.621027
36500    gdb_36501                  C#CCC1CCN=CO1       4.10298    1.000280    0.849820   2.0755   78.60 -0.2485  0.0244  0.2730  1340.3665  0.147970 -401.931105 -401.922615 -401.921671 -401.964670  31.736 -1790.160185 -1800.830976 -1810.906888 -1668.345001
36501    gdb_36502                  C#CCC1COC=NC1       3.96249    0.995110    0.832070   1.7295   77.91 -0.2486  0.0224  0.2709  1343.9332  0.148281 -401.928345 -401.919860 -401.918916 -401.961860  31.634 -1788.428260 -1799.102188 -1809.178100 -1666.581700
36502    gdb_36503                  N#CCC1CC=CCO1       3.88338    1.026470    0.853680   4.7462   77.76 -0.2580  0.0096  0.2676  1322.3779  0.148673 -401.971819 -401.963547 -401.962603 -402.005180  30.820 -1815.708587 -1826.516174 -1836.592086 -1693.765390
36503    gdb_36504                  N#CCC1CCC=CC1       3.72577    0.961680    0.809420   4.0558   84.50 -0.2479  0.0198  0.2677  1410.8500  0.172939 -366.054122 -366.045617 -366.044673 -366.087634  32.274 -2003.687693 -2016.126804 -2027.388708 -1868.724312
36504    gdb_36505                  N#CCC1CCN=CO1       4.14208    1.003340    0.851400   4.1148   73.62 -0.2612  0.0125  0.2737  1309.2839  0.137735 -418.038566 -418.030452 -418.029508 -418.071952  29.642 -1708.988759 -1719.006312 -1728.489228 -1593.438624
36505    gdb_36506                  N#CCC1COC=NC1       4.00011    0.994610    0.832510   2.3380   73.00 -0.2612  0.0092  0.2705  1315.0211  0.138028 -418.035642 -418.027518 -418.026574 -418.069020  29.543 -1707.153922 -1717.165201 -1726.648117 -1591.598767
36506    gdb_36507                C1CN(CC=C1)CC#N       3.43764    1.073320    0.973950   3.2914   81.28 -0.2347  0.0167  0.2514  1261.8272  0.161267 -382.084254 -382.075916 -382.074972 -382.117508  31.371 -1873.991623 -1885.646347 -1896.315255 -1745.243719
36507    gdb_36508                  C#CCC1CCCC=C1       3.86917    0.941760    0.801990   0.9151   90.73 -0.2377  0.0262  0.2640  1458.4486  0.183278 -349.944540 -349.935693 -349.934749 -349.978202  34.329 -2083.528173 -2096.641856 -2108.496756 -1942.281545
36508    gdb_36509                  C#CCC1CCOC=N1       4.22883    0.963000    0.828980   2.5549   79.12 -0.2472  0.0210  0.2682  1364.9061  0.148124 -401.928993 -401.920528 -401.919584 -401.962517  31.702 -1788.834886 -1799.521364 -1809.597277 -1666.993974
36509    gdb_36510                  C#CCC1COCC=C1       4.12703    0.950960    0.814130   0.8738   83.60 -0.2451  0.0179  0.2630  1398.8381  0.159200 -385.859316 -385.850698 -385.849754 -385.892840  32.773 -1893.716113 -1905.195763 -1915.864671 -1765.497827
36510    gdb_36511                  C#CCC1OCCC=C1       4.03165    1.004540    0.845550   1.7860   83.92 -0.2462  0.0148  0.2610  1366.3130  0.158974 -385.862049 -385.853412 -385.852467 -385.895643  32.897 -1895.431095 -1906.898822 -1917.567103 -1767.256734
36511    gdb_36512                  N#CCC1CCCC=C1       3.89220    0.943680    0.803110   4.3522   85.41 -0.2513  0.0132  0.2645  1427.0165  0.173105 -366.053414 -366.044942 -366.043998 -366.086921  32.199 -2003.243416 -2015.703235 -2026.965139 -1868.276898
36512    gdb_36513                  N#CCC1CCOC=N1       4.25472    0.968040    0.831670   5.7322   73.96 -0.2650  0.0078  0.2728  1331.5081  0.138007 -418.037919 -418.029851 -418.028907 -418.071232  29.534 -1708.582760 -1718.629179 -1728.112095 -1592.986817
36513    gdb_36514                  N#CCC1COCC=C1       4.15134    0.953210    0.815230   3.4306   78.41 -0.2596  0.0046  0.2642  1367.4508  0.148977 -401.967477 -401.959228 -401.958284 -402.000854  30.664 -1812.983943 -1823.805963 -1833.881875 -1691.050786
36514    gdb_36515                  N#CCC1OCCC=C1       4.03839    1.010740    0.850450   5.1558   78.71 -0.2629  0.0015  0.2643  1332.1051  0.148814 -401.970906 -401.962653 -401.961709 -402.004320  30.760 -1815.135671 -1825.955181 -1836.031093 -1693.225732
36515    gdb_36516                   C#CCC1CCCCC1       3.52403    0.924140    0.780200   0.7706   91.39 -0.2574  0.0562  0.3136  1516.5725  0.207094 -351.153957 -351.144853 -351.143908 -351.187734  35.816 -2214.596605 -2229.326124 -2242.366388 -2060.051179
36516    gdb_36517                   C#CCC1CCCCO1       3.72429    0.971350    0.820700   1.8455   84.77 -0.2462  0.0583  0.3045  1433.3578  0.182946 -387.073247 -387.064354 -387.063410 -387.106966  34.346 -2027.617121 -2040.701311 -2052.556211 -1886.150237
36517    gdb_36518                   C#CCC1CCCOC1       3.65151    0.951440    0.800470   1.6148   84.51 -0.2453  0.0523  0.2976  1448.9038  0.183242 -387.070342 -387.061491 -387.060547 -387.103989  34.192 -2025.794207 -2038.904753 -2050.759653 -1884.282143
36518    gdb_36519                   C#CCC1CCOCC1       3.75771    0.926730    0.787600   0.8980   84.40 -0.2473  0.0518  0.2992  1458.5587  0.183237 -387.070899 -387.062070 -387.061126 -387.104494  34.166 -2026.143730 -2039.268081 -2051.122981 -1884.599035
36519    gdb_36520                   C#CCC1CCOCO1       3.98895    0.971100    0.827680   1.8414   77.37 -0.2586  0.0525  0.3112  1379.4331  0.159387 -422.995777 -422.987223 -422.986279 -423.029267  32.498 -1842.670766 -1854.189949 -1864.858857 -1714.175120
36520    gdb_36521                   C#CCC1COCCO1       3.96853    0.975870    0.829800   0.5669   77.80 -0.2378  0.0548  0.2926  1378.3355  0.158993 -422.987250 -422.978586 -422.977642 -423.020895  32.763 -1837.319997 -1848.770153 -1859.439061 -1708.921615
36521    gdb_36522                   C#CCC1COCOC1       3.88617    0.962730    0.813370   1.6298   76.84 -0.2607  0.0479  0.3086  1387.3694  0.159671 -422.992247 -422.983707 -422.982763 -423.025713  32.374 -1840.455659 -1851.983627 -1862.652535 -1711.944953
36522    gdb_36523                   C#CCC1OCCCO1       3.92619    1.007080    0.850550   2.1057   77.52 -0.2575  0.0572  0.3147  1362.1394  0.159179 -422.999125 -422.990560 -422.989616 -423.032606  32.613 -1844.771666 -1856.283946 -1866.952854 -1716.270373
36523    gdb_36524                   C#CCN1CCOCC1       3.89029    0.976440    0.830140   0.9132   81.88 -0.2231  0.0395  0.2626  1387.6961  0.171451 -403.100858 -403.092205 -403.091261 -403.134261  33.154 -1896.339101 -1908.684713 -1919.946617 -1761.051298
36524    gdb_36525                 C1CCC(CC1)CC#N       3.54773    0.925870    0.781360   4.1294   86.25 -0.3049  0.0366  0.3415  1484.7154  0.196999 -367.263239 -367.254527 -367.253583 -367.296829  33.648 -2134.567872 -2148.654194 -2161.102090 -1986.282476
36525    gdb_36526                   N#CCC1CCCCO1       3.74786    0.976370    0.823680   5.0766   79.74 -0.2617  0.0383  0.3001  1399.7552  0.172792 -403.182416 -403.173905 -403.172960 -403.215960  32.213 -1947.517480 -1959.952198 -1971.213474 -1812.318156
36526    gdb_36527                   N#CCC1CCCOC1       3.68493    0.950320    0.800450   4.7556   79.44 -0.2580  0.0319  0.2899  1419.6770  0.173049 -403.178689 -403.170209 -403.169265 -403.212190  32.071 -1945.178754 -1957.632925 -1968.894829 -1809.952447
36527    gdb_36528                   C1COCCC1CC#N       3.78683    0.927540    0.788580   3.2305   79.34 -0.2589  0.0317  0.2906  1427.4447  0.173071 -403.179622 -403.171168 -403.170223 -403.213065  32.037 -1945.764219 -1958.234706 -1969.495982 -1810.501517
36528    gdb_36529                   N#CCC1CCOCO1       4.01719    0.975560    0.830580   4.4649   72.41 -0.2769  0.0320  0.3089  1346.2791  0.149207 -439.104120 -439.095948 -439.095004 -439.137426  30.377 -1762.052802 -1772.922513 -1782.998425 -1639.819069
36529    gdb_36530                   N#CCC1COCCN1       3.89587    0.952740    0.810290   4.1862   76.45 -0.2273  0.0334  0.2608  1387.2979  0.161600 -419.214639 -419.206259 -419.205315 -419.248092  31.502 -1819.133531 -1830.761273 -1841.430181 -1690.254477
36530    gdb_36531                   N#CCC1COCCO1       3.99320    0.980890    0.832800   3.9407   72.89 -0.2522  0.0340  0.2862  1344.8338  0.148818 -439.095576 -439.087297 -439.086353 -439.129032  30.636 -1756.691365 -1767.493933 -1777.569845 -1634.551758
36531    gdb_36532                 C1C(COCO1)CC#N       3.92098    0.961480    0.813300   3.7044   71.94 -0.2750  0.0268  0.3018  1358.5146  0.149407 -439.099770 -439.091590 -439.090646 -439.133106  30.286 -1759.323138 -1770.187829 -1780.263741 -1637.108230
36532    gdb_36533                 C1COC(OC1)CC#N       3.95419    1.011990    0.853120   4.9321   72.59 -0.2772  0.0363  0.3135  1329.4384  0.148945 -439.107498 -439.099296 -439.098352 -439.140835  30.536 -1764.172528 -1775.023413 -1785.099325 -1641.958247
36533    gdb_36534                 C1CCN(CC1)CC#N       3.64446    0.978340    0.827810   4.1942   83.81 -0.2347  0.0246  0.2593  1410.5450  0.185131 -383.292833 -383.284270 -383.283326 -383.326284  32.701 -2004.534202 -2017.824843 -2029.679743 -1862.538956
36534    gdb_36535                   C1COCCN1CC#N       3.90023    0.978310    0.833650   3.2397   76.79 -0.2416  0.0187  0.2604  1356.2519  0.161225 -419.208186 -419.199896 -419.198952 -419.241456  31.077 -1815.084215 -1826.768433 -1837.437341 -1686.090328
36535    gdb_36536                C#CCN=C1OC2CC12       4.57509    0.888760    0.862980   2.8875   78.17 -0.2489  0.0117  0.2606  1368.6173  0.122728 -400.669582 -400.661312 -400.660368 -400.703850  30.601 -1626.394769 -1635.426506 -1644.316426 -1518.391685
36536    gdb_36537                N#CCN=C1CC2CN12       3.76415    1.138540    0.953300   1.3980   75.50 -0.2523 -0.0081  0.2443  1203.7710  0.124448 -396.889764 -396.881686 -396.880741 -396.923481  29.451 -1603.685846 -1612.837437 -1621.726729 -1494.976814
36537    gdb_36538                N#CCN=C1OC2CC12       4.57418    0.900220    0.873790   5.8752   73.04 -0.2754 -0.0059  0.2695  1327.2074  0.112518 -416.777744 -416.769870 -416.768926 -416.811937  28.426 -1545.663226 -1554.054276 -1562.351200 -1443.990453
36538    gdb_36539                 C#CCN=C1CN=CN1       3.62614    1.146400    0.928960   2.8061   77.73 -0.2311 -0.0087  0.2223  1224.1803  0.124333 -396.909842 -396.901448 -396.900504 -396.943354  30.812 -1616.284971 -1625.238270 -1634.128190 -1507.447300
36539    gdb_36540               C1C(=NCC#N)NC=N1       3.68532    1.174440    0.923400   1.6855   73.15 -0.2422 -0.0198  0.2224  1194.2920  0.113976 -413.017766 -413.009709 -413.008765 -413.051330  28.786 -1535.404081 -1543.679670 -1551.976594 -1432.976415
36540    gdb_36541                 C#CCN=C1C=CCO1       3.99605    0.990230    0.905000   3.5075   81.10 -0.2407 -0.0336  0.2071  1303.7081  0.123717 -400.726153 -400.717852 -400.716908 -400.760269  30.383 -1661.893581 -1670.905865 -1679.795785 -1553.795115
36541    gdb_36542               C1C=CC(=NCC#N)O1       3.82603    1.070470    0.941720   5.5449   75.50 -0.2590 -0.0474  0.2116  1227.8550  0.113526 -416.835437 -416.827547 -416.826603 -416.869107  28.213 -1581.866103 -1590.247113 -1598.544037 -1479.865142
36542    gdb_36543                  C#CCN=C1CCCO1       3.86802    0.951100    0.866650   3.3961   80.18 -0.2405  0.0224  0.2628  1381.2695  0.147497 -401.930448 -401.921649 -401.920705 -401.965112  32.119 -1789.747912 -1800.224802 -1810.300714 -1668.622360
36543    gdb_36544                  C#CCN=C1COCO1       4.07228    0.938690    0.863700   1.7074   72.67 -0.2511  0.0109  0.2620  1340.5478  0.123474 -437.848201 -437.839595 -437.838651 -437.883036  30.455 -1601.803946 -1610.624213 -1619.514133 -1493.900636
36544    gdb_36545                  C#CCN=C1NCCO1       3.81161    0.958480    0.891350   3.9043   77.27 -0.2275  0.0457  0.2732  1346.9574  0.136487 -417.982654 -417.973974 -417.973029 -418.017265  31.479 -1673.903475 -1683.565859 -1693.048147 -1559.122039
36545    gdb_36546                C1CC(=NCC#N)OC1       3.71770    1.017930    0.898850   5.4667   74.92 -0.2687  0.0049  0.2736  1308.0420  0.137308 -418.039978 -418.031584 -418.030640 -418.074261  29.964 -1709.874801 -1719.716652 -1729.199568 -1594.887542
36546    gdb_36547                C1C(=NCC#N)OCO1       3.87762    1.017050    0.900650   3.6240   67.46 -0.2804 -0.0073  0.2732  1260.1583  0.113278 -453.956546 -453.948361 -453.947417 -453.990802  28.311 -1521.187238 -1529.382505 -1537.679429 -1419.297974
36547    gdb_36548                C1COC(=NCC#N)N1       3.87403    1.017590    0.903700   6.4913   72.22 -0.2428  0.0311  0.2739  1284.1195  0.126274 -434.092605 -434.084304 -434.083360 -434.126849  29.367 -1594.294546 -1603.305575 -1612.195495 -1485.660188
36548    gdb_36549                  C#CCN=COC1CC1       3.76317    0.758040    0.658500   2.6247   81.40 -0.2480  0.0202  0.2682  1689.5526  0.144735 -401.885259 -401.875658 -401.874714 -401.921099  34.255 -1761.391408 -1771.365036 -1781.440948 -1641.003806
36549    gdb_36550                  C1CC1OC=NCC#N       3.84765    0.761030    0.663240   2.0692   76.80 -0.2653  0.0022  0.2675  1652.7670  0.134481 -417.993253 -417.984015 -417.983070 -418.028953  32.173 -1680.554443 -1689.866677 -1699.348965 -1566.456364
36550    gdb_36551                  C#CCCC#CC1CC1       8.04673    0.485330    0.474210   0.9659   94.24 -0.2325  0.0429  0.2753  2288.0171  0.157161 -348.684258 -348.674214 -348.673269 -348.721750  35.621 -1920.541495 -1931.126945 -1941.795225 -1795.069188
36551    gdb_36552                  C#CCCC#CC1CN1       8.34581    0.483980    0.473650   1.2798   90.58 -0.2341  0.0281  0.2622  2253.3905  0.146067 -364.722930 -364.713056 -364.712112 -364.759994  34.583 -1796.204352 -1806.007298 -1816.083210 -1676.840845
36552    gdb_36553                  C#CCCC#CC1CO1       9.22906    0.476110    0.467100   1.6931   86.75 -0.2512  0.0187  0.2699  2258.3950  0.133063 -384.601688 -384.591884 -384.590940 -384.639226  33.854 -1732.394844 -1741.353163 -1750.836079 -1620.066341
36553    gdb_36554                  C1CC1C#CCCC#N       8.26066    0.481430    0.470950   4.5437   88.85 -0.2458  0.0252  0.2710  2258.4020  0.146940 -364.792402 -364.782731 -364.781787 -364.829787  33.515 -1839.798657 -1849.728987 -1859.804899 -1720.636581
36554    gdb_36555                  N#CCCC#CC1CN1       8.36070    0.482130    0.471800   2.8670   85.16 -0.2454  0.0127  0.2581  2217.6926  0.135826 -380.830462 -380.820967 -380.820023 -380.867215  32.491 -1715.077478 -1724.229070 -1733.711986 -1601.896190
36555    gdb_36556                  N#CCCC#CC1CO1       8.78245    0.479020    0.468840   3.7377   81.14 -0.2658  0.0040  0.2698  2207.5931  0.122833 -400.709102 -400.699673 -400.698728 -400.746547  31.760 -1651.193925 -1659.498379 -1668.387671 -1545.184437
36556    gdb_36557                   C#CCC#CCCC#N       4.81180    0.525150    0.477640   3.8588   83.86 -0.2650  0.0164  0.2814  2147.9728  0.121728 -363.565289 -363.555223 -363.554279 -363.603580  34.162 -1697.625826 -1705.531184 -1714.421104 -1592.403234
36557    gdb_36558                   C#CCCC#CCC#C       5.72593    0.494460    0.468360   0.4968   89.65 -0.2519  0.0338  0.2858  2249.4056  0.131964 -347.457523 -347.447091 -347.446147 -347.496038  36.266 -1778.605862 -1787.170732 -1796.653648 -1667.146458
36558    gdb_36559                   C#CCCC#CCC#N       5.46716    0.504590    0.471300   3.6730   84.66 -0.2675  0.0134  0.2809  2191.6590  0.121695 -363.564526 -363.554466 -363.553522 -363.603254  34.161 -1697.147036 -1705.056160 -1713.946080 -1592.198666
36559    gdb_36560                 C(CC#N)C#CCC#N       4.96875    0.521990    0.476520   4.0344   78.99 -0.2874 -0.0013  0.2861  2118.0695  0.111444 -379.671468 -379.661778 -379.660834 -379.709425  32.085 -1615.649932 -1622.902054 -1631.198978 -1516.595127
36560    gdb_36561                 C#CC(CCC#N)C#C       2.66293    0.866400    0.683510   3.7209   81.23 -0.2775  0.0110  0.2885  1564.8564  0.121243 -363.555803 -363.546036 -363.545092 -363.591144  34.724 -1691.673275 -1699.766259 -1708.656179 -1584.599532
36561    gdb_36562                 C#CC(CCC#N)C#N       2.72017    0.865610    0.685040   4.0022   76.05 -0.3004 -0.0082  0.2922  1539.7297  0.110903 -379.660489 -379.651059 -379.650115 -379.695703  32.676 -1608.760511 -1616.175785 -1624.472709 -1507.984448
36562    gdb_36563                 C#CC(C#C)NCC#N       2.66397    0.911790    0.711630   3.9969   78.30 -0.2657 -0.0059  0.2598  1502.1232  0.109743 -379.585972 -379.576321 -379.575377 -379.621248  34.029 -1562.000423 -1569.277017 -1577.573941 -1461.263266
36563    gdb_36564                 C#CC(NCC#N)C#N       2.68074    0.908200    0.710980   4.6723   73.02 -0.2853 -0.0261  0.2593  1479.1664  0.099412 -395.689285 -395.679984 -395.679040 -395.724404  31.982 -1478.226089 -1484.833131 -1492.537059 -1383.767787
36564    gdb_36565                 C#CC(C#C)OCC#N       2.64456    0.951550    0.732150   4.5650   75.31 -0.2869 -0.0229  0.2640  1456.7819  0.096692 -399.457853 -399.448325 -399.447381 -399.493196  33.105 -1493.875536 -1500.340761 -1508.044689 -1399.917986
36565    gdb_36566                 C#CC(OCC#N)C#N       2.69250    0.951090    0.733490   3.9261   70.28 -0.3088 -0.0434  0.2653  1432.3032  0.086222 -415.560107 -415.550886 -415.549942 -415.595326  31.177 -1409.436670 -1415.205360 -1422.316292 -1321.778683
36566    gdb_36567                 C#CCCC(C#C)C#C       2.64926    0.865550    0.682460   0.3147   86.49 -0.2593  0.0254  0.2847  1599.0412  0.131412 -347.447781 -347.437620 -347.436676 -347.483313  36.913 -1772.492669 -1781.227595 -1790.710511 -1659.161406
36567    gdb_36568                 C#CCCC(C#C)C#N       2.70893    0.864600    0.684590   3.4824   81.33 -0.2722  0.0057  0.2779  1572.8999  0.121133 -363.553897 -363.544089 -363.543145 -363.589294  34.796 -1690.477243 -1698.544499 -1707.434419 -1583.438640
36568    gdb_36569                 C#CCNC(C#C)C#C       2.89634    1.054810    0.817090   0.4807   81.50 -0.2413  0.0126  0.2540  1364.5580  0.119897 -363.477011 -363.466925 -363.465981 -363.513120  36.333 -1642.230586 -1650.123394 -1659.013314 -1535.638770
36569    gdb_36570                 C#CCNC(C#C)C#N       2.80458    1.088270    0.812540   4.2443   76.16 -0.2620 -0.0062  0.2558  1334.4722  0.109603 -379.582984 -379.573251 -379.572307 -379.619029  34.238 -1560.125426 -1567.350565 -1575.647489 -1459.870823
36570    gdb_36571                 C#CCNC(C#N)C#N       2.90636    1.109420    0.829850   4.3215   71.56 -0.2816 -0.0269  0.2547  1291.4896  0.099231 -395.685988 -395.676632 -395.675687 -395.721481  32.221 -1476.157192 -1482.729721 -1490.433021 -1381.933578
36571    gdb_36572                 C#CCOC(C#C)C#C       2.64375    0.948010    0.730120   1.3165   80.57 -0.2655 -0.0054  0.2601  1490.0412  0.106973 -383.352835 -383.342935 -383.341990 -383.388319  35.216 -1576.579967 -1583.700939 -1591.997236 -1476.333522
36572    gdb_36573                 C#CCOC(C#C)C#N       2.69360    0.947150    0.732590   3.0012   75.59 -0.2788 -0.0255  0.2533  1464.3300  0.096550 -399.456970 -399.447388 -399.446444 -399.492347  33.224 -1493.321445 -1499.752785 -1507.456713 -1399.385231
36573    gdb_36574                 C#CCOC(C#N)C#N       2.69069    0.949750    0.734100   4.3331   70.51 -0.2918 -0.0487  0.2431  1438.1603  0.086042 -415.556870 -415.547605 -415.546661 -415.592122  31.308 -1407.405423 -1413.146503 -1420.257435 -1319.768144
36574    gdb_36575               C(C#N)NC(C#N)C#N       2.71038    0.911230    0.712770   2.6078   68.14 -0.3076 -0.0472  0.2604  1453.9539  0.088823 -411.789746 -411.780734 -411.779790 -411.824743  30.167 -1392.662099 -1398.561311 -1405.672243 -1304.504615
36575    gdb_36576                C#CC1(CC1)NCC#N       2.92907    0.959590    0.793100   4.3334   80.07 -0.2412  0.0154  0.2566  1422.0700  0.134207 -380.816003 -380.806720 -380.805776 -380.850625  34.027 -1706.004326 -1715.288949 -1724.771865 -1591.485816
36576    gdb_36577                C#CC1(CC1)OCC#N       2.46401    1.253930    1.049580   2.9780   75.39 -0.2581  0.0035  0.2616  1184.2899  0.121611 -400.694621 -400.685571 -400.684627 -400.729054  32.993 -1642.106967 -1650.649247 -1659.539167 -1534.207422
36577    gdb_36578                C#CC1(CC1)CCC#N       2.87676    0.918620    0.762460   4.1944   83.19 -0.2577  0.0307  0.2884  1480.1947  0.146033 -364.786597 -364.777199 -364.776255 -364.821343  34.495 -1836.155967 -1846.257607 -1856.333519 -1715.337895
36578    gdb_36579                C#CC1(CCC#N)CN1       2.94945    0.922750    0.768050   5.0787   79.84 -0.2567  0.0196  0.2762  1453.0231  0.134862 -380.827670 -380.818416 -380.817471 -380.862411  33.501 -1713.325473 -1722.628294 -1732.110583 -1598.881637
36579    gdb_36580                C#CC1(CCC#N)CO1       2.95919    0.933250    0.772610   4.1196   75.75 -0.2788  0.0073  0.2861  1428.6650  0.121882 -400.706429 -400.697264 -400.696319 -400.741186  32.769 -1649.516593 -1657.986710 -1666.876002 -1541.820361
36580    gdb_36581                C#CCCC1(CC1)C#C       2.88411    0.914860    0.761070   0.9760   88.35 -0.2447  0.0460  0.2907  1514.2139  0.156187 -348.677757 -348.667966 -348.667022 -348.712699  36.672 -1916.462059 -1927.206268 -1937.875176 -1789.389604
36581    gdb_36582                C#CCCC1(CC1)C#N       2.95402    0.910580    0.762690   3.8903   82.80 -0.2675  0.0278  0.2954  1490.2277  0.146086 -364.785474 -364.776059 -364.775115 -364.820275  34.432 -1835.451275 -1845.542247 -1855.618159 -1714.667715
36582    gdb_36583                C#CCCC1(CN1)C#C       2.90626    0.925510    0.765770   1.3769   84.60 -0.2484  0.0369  0.2853  1485.2215  0.144910 -364.715038 -364.705429 -364.704485 -364.749866  35.651 -1791.252051 -1801.221286 -1811.297198 -1670.485434
36583    gdb_36584                C#CCCC1(CN1)C#N       2.97520    0.921480    0.767540   4.5290   79.17 -0.2722  0.0166  0.2888  1461.3949  0.134627 -380.821202 -380.811935 -380.810991 -380.855904  33.552 -1709.266745 -1718.561408 -1728.044324 -1594.798436
36584    gdb_36585                C#CCCC1(CO1)C#C       2.96697    0.928920    0.770330   1.6942   80.89 -0.2586  0.0191  0.2777  1463.4353  0.132061 -384.598115 -384.588560 -384.587616 -384.633065  34.930 -1730.152755 -1739.267323 -1748.750239 -1616.200258
36585    gdb_36586                C#CCCC1(CO1)C#N       3.04074    0.923940    0.771670   3.5255   75.63 -0.2719 -0.0028  0.2691  1440.4793  0.121726 -400.702277 -400.693059 -400.692114 -400.737098  32.871 -1646.911176 -1655.348034 -1664.237327 -1539.255104
36586    gdb_36587                C#CCNC1(CC1)C#N       2.57926    1.165430    0.990640   4.4368   78.13 -0.2435  0.0192  0.2627  1242.3560  0.134460 -380.816922 -380.807658 -380.806714 -380.851687  34.041 -1706.581007 -1715.877552 -1725.360468 -1592.152230
36587    gdb_36588                C#CCOC1(CC1)C#C       2.94130    1.001370    0.819090   1.2274   82.04 -0.2475  0.0208  0.2683  1402.3873  0.131704 -384.587586 -384.578076 -384.577132 -384.622359  35.137 -1723.545712 -1732.688518 -1742.171434 -1609.482146
36588    gdb_36589                C#CCOC1(CC1)C#N       3.00632    0.996790    0.821250   3.4868   76.69 -0.2738  0.0028  0.2766  1378.4698  0.121397 -400.693451 -400.684274 -400.683330 -400.728118  33.049 -1641.372781 -1649.835368 -1658.725288 -1533.620073
36589    gdb_36590                C1CC1(CCC#N)C#N       2.94767    0.913710    0.763560   4.6016   77.66 -0.3019  0.0132  0.3151  1457.1299  0.135861 -380.892959 -380.883918 -380.882973 -380.927585  32.328 -1754.294908 -1763.731389 -1773.213677 -1639.778908
36590    gdb_36591                N#CCCC1(CN1)C#N       2.96878    0.924780    0.768480   4.0953   74.07 -0.2905  0.0042  0.2947  1428.4595  0.124361 -396.927985 -396.919088 -396.918144 -396.962501  31.474 -1627.669867 -1636.307529 -1645.197449 -1519.462215
36591    gdb_36592                N#CCCC1(CO1)C#N       3.03491    0.927210    0.773280   3.9110   70.51 -0.3171 -0.0153  0.3019  1406.8747  0.111480 -416.809107 -416.800263 -416.799318 -416.843747  30.776 -1565.343791 -1573.126157 -1581.422454 -1463.951514
36592    gdb_36593                C1CC1(C#N)NCC#N       2.56540    1.190210    1.009880   3.4110   73.21 -0.2633  0.0028  0.2661  1203.0125  0.124140 -396.924089 -396.915186 -396.914241 -396.958541  32.023 -1625.225092 -1633.858988 -1642.748281 -1516.977280
36593    gdb_36594                C1CC1(C#N)OCC#N       2.51091    1.254960    1.053550   2.4752   70.01 -0.2953 -0.0148  0.2805  1158.6197  0.111295 -416.799067 -416.790354 -416.789410 -416.833328  30.931 -1559.043600 -1566.908171 -1575.205095 -1457.413498
36594    gdb_36595               C#CCCC12CC(C1)C2       5.09342    0.764560    0.751310   0.6913   89.75 -0.2573  0.0590  0.3162  1577.7297  0.182314 -349.876789 -349.868021 -349.867077 -349.910840  33.896 -2041.013811 -2054.177067 -2066.031967 -1900.011283
36595    gdb_36596               C#CCCC12CC(C1)O2       5.27055    0.790520    0.775500   1.9716   82.38 -0.2375  0.0560  0.2935  1506.2302  0.157571 -385.791911 -385.783232 -385.782288 -385.825944  32.985 -1851.418869 -1862.860240 -1873.529148 -1723.519984
36596    gdb_36597               C#CCCC12CN(C1)C2       5.34528    0.754900    0.741730   1.1965   85.72 -0.2291  0.0524  0.2815  1568.3383  0.170791 -365.899652 -365.890989 -365.890045 -365.933715  33.029 -1906.756378 -1919.096342 -1930.358246 -1772.138754
36597    gdb_36598               C#CCNC12CN(C1)C2       3.43117    1.117280    0.999240   1.9183   80.77 -0.2294  0.0381  0.2675  1236.7003  0.159693 -381.940541 -381.932144 -381.931199 -381.974294  32.329 -1783.810422 -1795.428123 -1806.096404 -1655.375645
36598    gdb_36599               C#CCOC12CC(C1)C2       5.26757    0.830020    0.816090   1.2763   83.04 -0.2535  0.0346  0.2880  1455.2900  0.158140 -385.793393 -385.784893 -385.783949 -385.827429  32.353 -1852.348837 -1863.902533 -1874.571441 -1724.451835
36599    gdb_36600               C#CCOC12CN(C1)C2       5.52715    0.819150    0.805360   1.3720   79.58 -0.2470  0.0286  0.2757  1446.1057  0.146630 -401.818707 -401.810306 -401.809362 -401.852754  31.469 -1719.629429 -1730.356068 -1740.431980 -1598.116703
36600    gdb_36601               N#CCCC12CC(C1)C2       5.09993    0.763890    0.750900   4.1460   84.54 -0.3036  0.0385  0.3421  1544.2966  0.172144 -365.985715 -365.977326 -365.976382 -366.019605  31.758 -1960.761685 -1973.273587 -1984.535491 -1826.035502
36601    gdb_36602               N#CCCC12CC(C1)O2       5.27930    0.791730    0.777020   4.7119   77.17 -0.2498  0.0356  0.2854  1470.5692  0.147390 -401.900446 -401.892150 -401.891206 -401.934290  30.856 -1770.921387 -1781.713914 -1791.789826 -1649.281277
36602    gdb_36603               N#CCCC12CN(C1)C2       5.35028    0.753710    0.740810   2.2970   80.68 -0.2410  0.0318  0.2728  1535.6579  0.160588 -382.007951 -381.999662 -381.998718 -382.041851  30.915 -1826.110803 -1837.796276 -1848.465184 -1697.768270
36603    gdb_36604               N#CCNC12CC(C1)C2       5.20861    0.798850    0.785510   4.1394   81.43 -0.2438  0.0235  0.2673  1477.9032  0.160660 -382.022216 -382.013963 -382.013018 -382.056009  31.193 -1835.062219 -1846.770282 -1857.438563 -1706.652543
36604    gdb_36605               N#CCNC12CN(C1)C2       5.46571    0.787920    0.774800   2.4501   77.90 -0.2460  0.0171  0.2632  1469.3917  0.149062 -398.045963 -398.037792 -398.036848 -398.079828  30.361 -1701.359504 -1712.229843 -1722.305755 -1579.372382
36605    gdb_36606               N#CCOC12CC(C1)C2       5.27749    0.829120    0.815560   4.6389   77.81 -0.2759  0.0118  0.2877  1424.3876  0.147853 -401.899189 -401.891049 -401.890104 -401.933124  30.288 -1770.132608 -1781.023027 -1791.098311 -1648.549602
36606    gdb_36607               N#CCOC12CN(C1)C2       5.53407    0.817740    0.804370   3.0252   74.56 -0.2607  0.0059  0.2666  1415.7997  0.136306 -417.923916 -417.915865 -417.914921 -417.957879  29.431 -1637.044852 -1647.101938 -1656.584854 -1521.856790
36607    gdb_36608                 C#CCCC12CC1CC2       4.98104    0.751050    0.718320   0.7238   89.46 -0.2446  0.0598  0.3043  1625.4114  0.181733 -349.897018 -349.887846 -349.886902 -349.931476  34.910 -2053.707690 -2066.617433 -2078.472333 -1912.960559
36608    gdb_36609                 C#CCCC12CC1CO2       5.06517    0.783950    0.745940   1.8549   82.36 -0.2353  0.0575  0.2929  1543.4500  0.157607 -385.814527 -385.805605 -385.804661 -385.848849  33.421 -1865.610612 -1876.899499 -1887.568407 -1737.893078
36609    gdb_36610                 C#CCCC12CC1OC2       5.28983    0.741620    0.709830   1.1441   81.70 -0.2342  0.0524  0.2866  1589.0614  0.157605 -385.809734 -385.800811 -385.799867 -385.844086  33.358 -1862.602962 -1873.891221 -1884.560129 -1734.904253
36610    gdb_36611                 C#CCCC12CCC1O2       5.49535    0.757700    0.727130   1.8487   82.14 -0.2496  0.0555  0.3051  1575.4382  0.157391 -385.822927 -385.813942 -385.812997 -385.857335  33.555 -1870.881688 -1882.131042 -1892.799322 -1743.218119
36611    gdb_36612                 C#CCNC12CC1OC2       3.32576    1.122170    0.944120   1.7648   76.88 -0.2218  0.0382  0.2600  1249.7632  0.146414 -401.847687 -401.839019 -401.838075 -401.881631  32.699 -1737.814639 -1748.373733 -1758.449645 -1616.237281
36612    gdb_36613                 C#CCOC12CC1CC2       5.16020    0.818140    0.780740   1.0579   82.90 -0.2480  0.0341  0.2821  1497.8016  0.157288 -385.808627 -385.799696 -385.798752 -385.843037  33.469 -1861.908309 -1873.191549 -1883.860457 -1734.245996
36613    gdb_36614                 C#CCOC12CC1OC2       5.49688    0.807190    0.771230   1.8517   75.36 -0.2379  0.0256  0.2635  1462.5321  0.133112 -421.719258 -421.710569 -421.709625 -421.753545  31.953 -1669.495225 -1679.152588 -1688.635504 -1554.870666
36614    gdb_36615                 N#CCCC12CC1CC2       5.00249    0.750060    0.716940   4.1425   84.29 -0.2619  0.0392  0.3011  1592.5837  0.171592 -366.006054 -365.997268 -365.996324 -366.040322  32.762 -1973.524590 -1985.787371 -1997.049275 -1839.035606
36615    gdb_36616                 N#CCCC12CC1CO2       5.07413    0.785430    0.746240   4.6722   77.20 -0.2475  0.0372  0.2847  1508.0704  0.147455 -401.923267 -401.914734 -401.913789 -401.957392  31.272 -1785.241770 -1795.885577 -1805.960862 -1663.777990
36616    gdb_36617                 N#CCCC12CC1OC2       5.31643    0.739930    0.707990   2.5560   76.65 -0.2463  0.0317  0.2780  1557.1025  0.147430 -401.917986 -401.909448 -401.908504 -401.952129  31.231 -1781.927895 -1792.568565 -1802.644477 -1660.475410
36617    gdb_36618                 N#CCCC12CCC1N2       5.29458    0.752300    0.721190   5.0016   80.67 -0.2643  0.0390  0.3033  1567.1570  0.160292 -382.050430 -382.041796 -382.040852 -382.084634  31.866 -1852.766758 -1864.235740 -1874.904648 -1724.614988
36618    gdb_36619                 N#CCCC12CCC1O2       5.53383    0.757210    0.726780   4.3225   76.98 -0.2635  0.0348  0.2982  1541.4622  0.147218 -401.931368 -401.922771 -401.921827 -401.965564  31.418 -1790.325220 -1800.928867 -1811.004779 -1668.905994
36619    gdb_36620                 N#CCCC12CN1CC2       5.14061    0.757080    0.724890   4.4442   80.20 -0.2445  0.0353  0.2799  1560.1580  0.160008 -382.043723 -382.035085 -382.034140 -382.077965  31.848 -1848.558055 -1860.024527 -1870.692808 -1720.430130
36620    gdb_36621                 N#CCNC12CC1CC2       5.15941    0.783870    0.749630   4.1020   81.22 -0.2418  0.0242  0.2660  1524.7107  0.160005 -382.041151 -382.032492 -382.031548 -382.075316  32.221 -1846.944102 -1858.397396 -1869.066304 -1718.767859
36621    gdb_36622                 N#CCNC12CC1OC2       5.48032    0.773740    0.740650   2.5170   73.65 -0.2386  0.0167  0.2552  1488.8310  0.135773 -417.952513 -417.944093 -417.943149 -417.986527  30.759 -1654.989727 -1664.815262 -1674.298178 -1539.833667
36622    gdb_36623                 N#CCOC12CC1CC2       5.18022    0.817640    0.779880   4.4514   77.69 -0.2662  0.0113  0.2774  1466.5710  0.147032 -401.914516 -401.905958 -401.905014 -401.948771  31.387 -1779.750438 -1790.378558 -1800.454470 -1658.368235
36623    gdb_36624                 N#CCOC12CC1OC2       4.01394    1.054590    0.933960   2.5964   68.72 -0.2477  0.0021  0.2497  1222.4629  0.123073 -437.824917 -437.816685 -437.815741 -437.858940  29.826 -1587.193027 -1596.247982 -1605.137902 -1478.780179
36624    gdb_36625                  C#CCCC1=CCCC1       5.44823    0.685240    0.643590   0.7840   92.34 -0.2300  0.0256  0.2556  1767.0521  0.182343 -349.943164 -349.933737 -349.932793 -349.978284  34.910 -2082.664720 -2095.414448 -2107.269348 -1942.333000
36625    gdb_36626                  C#CCCC1=CCOC1       5.93388    0.682850    0.642310   1.2589   85.25 -0.2301  0.0144  0.2445  1717.0399  0.158037 -385.859508 -385.850188 -385.849244 -385.894878  33.337 -1893.836595 -1904.875733 -1915.544641 -1766.776690
36626    gdb_36627                  C#CCCC1=NCCO1       6.28716    0.719640    0.656180   1.8132   79.66 -0.2457  0.0254  0.2710  1665.7841  0.147157 -401.938800 -401.929642 -401.928698 -401.974180  32.259 -1794.988867 -1805.240482 -1815.316394 -1674.312611
36627    gdb_36628                  C#CCNC1=NCCO1       3.95742    0.892650    0.864560   1.3587   75.98 -0.2196  0.0358  0.2554  1394.5164  0.136451 -417.987302 -417.978367 -417.977423 -418.022664  31.563 -1676.820137 -1686.322506 -1695.805422 -1562.509960
36628    gdb_36629                  C#CCOC1=NCCC1       6.11717    0.767840    0.695500   1.0453   81.04 -0.2499  0.0293  0.2792  1595.6149  0.147351 -401.931158 -401.922280 -401.921336 -401.965702  32.138 -1790.193443 -1800.620760 -1810.696672 -1668.992590
36629    gdb_36630                  C#CCOC1=NCCN1       6.43017    0.783060    0.709700   1.6080   77.12 -0.2191  0.0266  0.2457  1549.1255  0.136365 -417.981177 -417.972459 -417.971515 -418.015585  31.438 -1672.976645 -1682.615183 -1692.098099 -1558.067824
36630    gdb_36631                C1CC=C(C1)CCC#N       5.44678    0.684010    0.642380   4.2848   86.98 -0.2435  0.0118  0.2553  1733.2386  0.172165 -366.051972 -366.042927 -366.041983 -366.086901  32.779 -2002.338548 -2014.438804 -2025.700708 -1868.264348
36631    gdb_36632                C1C=C(CO1)CCC#N       5.92689    0.681450    0.641210   2.9201   79.95 -0.2417  0.0003  0.2420  1683.3923  0.147826 -401.967498 -401.958556 -401.957612 -402.002674  31.227 -1812.997120 -1823.384277 -1833.460189 -1692.192853
36632    gdb_36633                C1COC(=N1)CCC#N       6.30643    0.719470    0.656270   5.0863   74.43 -0.2580  0.0120  0.2699  1629.5169  0.136972 -418.047297 -418.038527 -418.037583 -418.082460  30.137 -1714.467540 -1724.073447 -1733.556363 -1600.032488
36633    gdb_36634                C1COC(=N1)NCC#N       6.14092    0.764050    0.700790   4.2257   72.16 -0.2356  0.0160  0.2517  1539.3508  0.125858 -434.093462 -434.084806 -434.083862 -434.128607  29.731 -1594.832321 -1603.620585 -1612.510505 -1486.763349
36634    gdb_36635                  N#CCOC1=NCCC1       6.13723    0.768010    0.695820   4.3328   75.72 -0.2672  0.0067  0.2739  1561.4175  0.137040 -418.036347 -418.027835 -418.026891 -418.070751  30.082 -1707.596316 -1717.364121 -1726.847037 -1592.684985
36635    gdb_36636                  N#CCOC1=NCCN1       6.44487    0.783640    0.710500   4.3259   71.86 -0.2328  0.0040  0.2368  1514.5473  0.126032 -434.086107 -434.077746 -434.076802 -434.120406  29.416 -1590.216993 -1599.190371 -1608.080291 -1481.617147
36636    gdb_36637                 C#CCCC1C2CC1C2       5.50039    0.723000    0.710680   0.7756   89.72 -0.2575  0.0591  0.3167  1645.8092  0.182708 -349.869338 -349.860674 -349.859730 -349.903422  33.454 -2036.338241 -2049.566758 -2061.421658 -1895.356422
36637    gdb_36638                 C#CCCC1C2CC1O2       5.72172    0.713630    0.700690   1.3248   81.81 -0.2381  0.0512  0.2893  1616.2161  0.157960 -385.780633 -385.772039 -385.771095 -385.814774  32.501 -1844.341822 -1855.836532 -1866.505440 -1716.510709
36638    gdb_36639                 C#CCNC1C2CC1O2       3.34571    1.094850    0.964920   2.0420   76.81 -0.2272  0.0366  0.2638  1249.3352  0.146750 -401.819887 -401.811530 -401.810585 -401.853721  31.844 -1720.369889 -1731.124139 -1741.199423 -1598.723505
36639    gdb_36640                 C#CCOC1C2CC1C2       5.70544    0.799440    0.781770   1.1952   83.03 -0.2538  0.0343  0.2881  1498.7245  0.158389 -385.787379 -385.778954 -385.778010 -385.821380  31.884 -1848.574998 -1860.175757 -1870.844665 -1720.656033
36640    gdb_36641                 C#CCOC1C2CC1O2       5.91837    0.786680    0.766670   1.4807   75.47 -0.2425  0.0249  0.2675  1474.6847  0.133665 -421.697432 -421.689081 -421.688137 -421.731454  30.898 -1655.799213 -1665.668675 -1675.151591 -1541.008364
36641    gdb_36642                 N#CCCC1C2CC1C2       5.52232    0.721790    0.710280   4.2181   84.52 -0.3047  0.0385  0.3432  1611.9602  0.172559 -365.978329 -365.970053 -365.969109 -366.012214  31.311 -1956.126903 -1968.709714 -1979.971618 -1821.397583
36642    gdb_36643                 N#CCCC1C2CC1O2       5.74764    0.711510    0.699050   2.3334   76.76 -0.2494  0.0304  0.2798  1584.3286  0.147769 -401.888877 -401.880664 -401.879720 -401.922831  30.377 -1763.661735 -1774.506346 -1784.582258 -1642.090652
36643    gdb_36644                 N#CCCC1C2CN1C2       5.60061    0.752050    0.745610   4.7098   81.06 -0.2424  0.0385  0.2808  1537.4339  0.161012 -382.003603 -381.995460 -381.994516 -382.037406  30.472 -1823.382394 -1835.159483 -1845.828391 -1694.978993
36644    gdb_36645                 N#CCCN1C2CC1C2       5.69201    0.751230    0.732550   4.5384   81.79 -0.2332  0.0389  0.2722  1551.8630  0.160129 -382.005496 -381.997285 -381.996341 -382.039276  30.898 -1824.570269 -1836.304687 -1846.973595 -1696.152434
36645    gdb_36646                 N#CCNC1C2CC1C2       5.67342    0.757250    0.742860   4.3010   81.40 -0.2404  0.0239  0.2643  1539.9617  0.160972 -382.014645 -382.006471 -382.005526 -382.048429  30.793 -1830.311349 -1842.068985 -1852.737265 -1701.896024
36646    gdb_36647                 N#CCNC1C2CC1O2       5.91805    0.742420    0.725620   2.5962   73.92 -0.2437  0.0154  0.2591  1520.9012  0.136145 -417.924735 -417.916626 -417.915681 -417.958553  29.872 -1637.558782 -1647.579473 -1657.061761 -1522.279731
36647    gdb_36648                 N#CCOC1C2CC1C2       3.45341    1.135700    1.005730   3.0679   76.20 -0.2779  0.0109  0.2888  1212.9968  0.148369 -401.894872 -401.886935 -401.885990 -401.928514  29.756 -1767.423652 -1778.441455 -1788.516739 -1645.656785
36648    gdb_36649                 N#CCOC1C2CC1O2       3.47018    1.148010    1.012050   3.0046   68.70 -0.2512  0.0010  0.2522  1168.8444  0.123612 -437.804592 -437.796736 -437.795792 -437.838189  28.775 -1574.438906 -1583.729805 -1592.619725 -1465.758740
36649    gdb_36650                 C#CCCC1C2CCC12       4.13957    0.781980    0.756250   1.0637   88.43 -0.2488  0.0587  0.3075  1581.0087  0.182251 -349.891581 -349.882565 -349.881621 -349.926015  34.419 -2050.295924 -2063.303558 -2075.158458 -1909.533732
36650    gdb_36651                 C#CCCC1C2COC12       4.42766    0.782380    0.754130   2.0551   81.34 -0.2378  0.0558  0.2936  1542.1609  0.158090 -385.806848 -385.798032 -385.797088 -385.841365  32.851 -1860.791971 -1872.147374 -1882.816282 -1733.196801
36651    gdb_36652                 C#CCOC1C2CCC12       3.06260    1.234040    1.048210   1.0106   80.02 -0.2429  0.0330  0.2758  1199.2811  0.158180 -385.806218 -385.797542 -385.796598 -385.840186  32.715 -1860.396640 -1871.839894 -1882.508802 -1732.456968
36652    gdb_36653                 C#CCOC1C2COC12       4.23197    0.933450    0.891220   1.6684   74.50 -0.2336  0.0314  0.2650  1331.4871  0.133932 -421.718323 -421.709839 -421.708895 -421.752331  31.157 -1668.908504 -1678.694507 -1688.177423 -1554.108870
36653    gdb_36654                 N#CCCC1C2CCC12       4.16371    0.781990    0.756770   4.4749   83.32 -0.2649  0.0383  0.3032  1546.9046  0.172051 -366.000769 -365.992128 -365.991183 -366.035050  32.293 -1970.208205 -1982.561975 -1993.823251 -1835.727379
36654    gdb_36655                 N#CCCC1C2CCN12       4.32446    0.803960    0.778060   3.5965   79.48 -0.2412  0.0334  0.2747  1491.9699  0.160458 -382.037425 -382.028960 -382.028015 -382.071443  31.415 -1844.606004 -1856.181035 -1866.849315 -1716.337516
36655    gdb_36656                 N#CCCC1C2COC12       4.45708    0.784530    0.757350   5.0759   76.23 -0.2490  0.0360  0.2850  1504.1688  0.147942 -401.915768 -401.907342 -401.906397 -401.950111  30.700 -1780.536080 -1791.247031 -1801.322315 -1659.209097
36656    gdb_36657                 N#CCCN1C2CCC12       4.35263    0.805510    0.780030   4.3843   80.36 -0.2523  0.0361  0.2884  1494.1549  0.160026 -382.037045 -382.028563 -382.027618 -382.071238  31.452 -1844.367550 -1855.931914 -1866.600194 -1716.208877
36657    gdb_36658                 N#CCNC1C2CCC12       2.96724    1.235600    1.036700   2.8558   78.52 -0.2311  0.0263  0.2574  1196.7120  0.160663 -382.035899 -382.027419 -382.026475 -382.069764  31.777 -1843.648425 -1855.214043 -1865.882951 -1715.283929
36658    gdb_36659                 N#CCNC1C2COC12       2.97893    1.303390    1.082370   2.6434   71.16 -0.2330  0.0223  0.2554  1123.4440  0.136818 -417.952251 -417.944138 -417.943194 -417.985593  30.000 -1654.825319 -1664.843500 -1674.326416 -1539.247574
36659    gdb_36660                 N#CCOC1C2CCC12       3.07443    1.256760    1.065470   2.9837   75.32 -0.2588  0.0120  0.2708  1162.8753  0.147856 -401.913067 -401.904734 -401.903790 -401.946889  30.713 -1778.841178 -1789.610487 -1799.686399 -1657.187263
36660    gdb_36661                 N#CCOC1C2COC12       4.22347    0.945100    0.900950   5.0668   69.32 -0.2494  0.0093  0.2587  1290.5240  0.123693 -437.824333 -437.816237 -437.815293 -437.858126  29.077 -1586.826561 -1595.966858 -1604.856778 -1478.269387
36661    gdb_36662                  C#CC1CC1CCC#N       3.11787    0.793200    0.671280   4.2452   83.18 -0.2543  0.0330  0.2873  1624.5483  0.146290 -364.785767 -364.776350 -364.775406 -364.820968  34.108 -1835.635135 -1845.724852 -1855.800764 -1715.102579
36662    gdb_36663                  C#CC1CC1NCC#N       2.94822    0.899430    0.736420   4.3637   80.02 -0.2402  0.0228  0.2630  1492.9367  0.134707 -380.818426 -380.809161 -380.808217 -380.853416  33.499 -1707.524780 -1716.820698 -1726.303614 -1593.237193
36663    gdb_36664                  C#CC1CC1OCC#N       2.15233    1.494140    1.032540   3.4213   74.87 -0.2424  0.0089  0.2513  1162.3565  0.121884 -400.691165 -400.682077 -400.681133 -400.725860  32.610 -1639.938296 -1648.456730 -1657.346650 -1532.203158
36664    gdb_36665                  C#CC1CN1CCC#N       3.22898    0.826130    0.694740   3.9317   80.16 -0.2479  0.0187  0.2666  1559.2741  0.134388 -380.817867 -380.808625 -380.807681 -380.852843  33.134 -1707.174003 -1716.484354 -1725.967270 -1592.877631
36665    gdb_36666                  C#CC1NC1CCC#N       3.22018    0.796900    0.679120   5.0566   79.93 -0.2616  0.0216  0.2832  1594.3686  0.135060 -380.825044 -380.815822 -380.814878 -380.860081  33.119 -1711.677635 -1721.000536 -1730.483452 -1597.419541
36666    gdb_36667                  C#CC1OC1CCC#N       3.26975    0.808290    0.690830   3.9247   75.95 -0.2758  0.0050  0.2808  1557.9792  0.122164 -400.706591 -400.697436 -400.696492 -400.741736  32.362 -1649.618250 -1658.094641 -1666.984561 -1542.165491
36667    gdb_36668                  C#CCCC1CC1C#C       3.09481    0.793370    0.669780   1.0369   88.23 -0.2438  0.0460  0.2898  1659.6988  0.156451 -348.677097 -348.667291 -348.666347 -348.712466  36.279 -1916.047903 -1926.782700 -1937.451608 -1789.243395
36668    gdb_36669                  C#CCCC1CC1C#N       3.16639    0.791280    0.671150   4.2458   82.89 -0.2662  0.0270  0.2932  1631.6482  0.146323 -364.784890 -364.775479 -364.774535 -364.820040  34.065 -1835.084810 -1845.178292 -1855.254204 -1714.520250
36669    gdb_36670                  C#CCCC1NC1C#C       3.21039    0.792970    0.674340   2.0051   84.99 -0.2474  0.0320  0.2794  1635.1960  0.145205 -364.716261 -364.706641 -364.705697 -364.751484  35.303 -1792.019494 -1801.981827 -1812.057739 -1671.500743
36670    gdb_36671                  C#CCCC1NC1C#N       3.28906    0.789230    0.674210   4.8268   79.69 -0.2640  0.0108  0.2748  1609.7678  0.134860 -380.822229 -380.812949 -380.812005 -380.857372  33.222 -1709.911197 -1719.197702 -1728.680618 -1595.719619
36671    gdb_36672                  C#CCCC1OC1C#C       3.27187    0.801560    0.684030   1.6294   80.99 -0.2605  0.0156  0.2760  1601.7223  0.132370 -384.598350 -384.588810 -384.587866 -384.633637  34.519 -1730.300219 -1739.424200 -1748.907116 -1616.559193
36672    gdb_36673                  C#CCCC1OC1C#N       3.34642    0.799070    0.684320   3.6389   75.82 -0.2705 -0.0079  0.2626  1575.6636  0.122045 -400.702054 -400.692876 -400.691932 -400.737104  32.461 -1646.771241 -1655.233200 -1664.123120 -1539.258869
36673    gdb_36674                  C#CCCN1CC1C#C       3.18544    0.830680    0.696140   0.9713   85.16 -0.2353  0.0293  0.2646  1588.4464  0.144576 -364.709572 -364.699947 -364.699003 -364.744703  35.284 -1787.822087 -1797.781282 -1807.857194 -1667.245605
36674    gdb_36675                  C#CCCN1CC1C#N       3.25154    0.830180    0.699030   3.1472   79.89 -0.2625  0.0074  0.2699  1558.9475  0.134298 -380.815335 -380.806069 -380.805125 -380.850305  33.173 -1705.585150 -1714.880441 -1724.363357 -1591.285013
36675    gdb_36676                  C#CCNC1CC1C#N       2.90354    0.949070    0.941230   3.9335   78.49 -0.2379  0.0239  0.2619  1331.9531  0.134934 -380.819213 -380.809996 -380.809052 -380.854150  33.499 -1708.018630 -1717.344668 -1726.827584 -1593.697785
36676    gdb_36677                  C#CCOC1CC1C#C       2.96393    0.917180    0.745610   1.8375   81.72 -0.2439  0.0295  0.2734  1498.1795  0.131991 -384.584918 -384.575372 -384.574428 -384.620136  34.693 -1721.871518 -1730.991734 -1740.474650 -1608.087194
36677    gdb_36678                  C#CCOC1CC1C#N       2.85462    1.007180    0.811950   4.1974   76.45 -0.2652  0.0174  0.2826  1384.7927  0.121935 -400.694724 -400.685625 -400.684681 -400.729548  32.499 -1642.171600 -1650.683132 -1659.573052 -1534.517411
36678    gdb_36679                  N#CCCC1CC1C#N       3.20831    0.787260    0.670360   6.3782   77.84 -0.3015  0.0165  0.3180  1601.1281  0.136095 -380.892319 -380.883275 -380.882331 -380.927327  31.960 -1753.893303 -1763.327900 -1772.810816 -1639.617011
36679    gdb_36680                  N#CCCC1NC1C#N       3.32050    0.789170    0.676690   6.9974   74.62 -0.2942  0.0003  0.2946  1573.5009  0.124715 -396.929656 -396.920777 -396.919833 -396.964522  31.083 -1628.718435 -1637.367391 -1646.257311 -1520.730411
36680    gdb_36681                  N#CCCC1OC1C#N       3.37989    0.798880    0.686790   5.4125   70.78 -0.3159 -0.0187  0.2971  1539.8736  0.111795 -416.808902 -416.800090 -416.799145 -416.843828  30.365 -1565.215151 -1573.017598 -1581.313895 -1464.002342
36681    gdb_36682                  N#CCCN1CC1C#N       3.31192    0.822280    0.695750   5.4484   74.90 -0.2772 -0.0034  0.2739  1533.4125  0.124050 -396.922262 -396.913360 -396.912416 -396.957091  31.087 -1624.078633 -1632.713157 -1641.603077 -1516.067392
36682    gdb_36683                  N#CCNC1CC1C#N       3.07943    0.877860    0.727800   6.4291   74.84 -0.2578  0.0084  0.2662  1484.0363  0.124415 -396.923716 -396.914789 -396.913844 -396.958578  31.444 -1624.991031 -1633.609867 -1642.499160 -1517.000497
36683    gdb_36684                  N#CCOC1CC1C#N       2.89399    1.007380    0.812900   6.4218   71.30 -0.2871 -0.0029  0.2842  1353.4728  0.111623 -416.798951 -416.790218 -416.789274 -416.833610  30.449 -1558.970809 -1566.822830 -1575.119754 -1457.590455
36684    gdb_36685                 C#CCCC1CC2CC12       4.86561    0.729930    0.697980   1.0658   88.47 -0.2508  0.0590  0.3098  1658.1076  0.182015 -349.892566 -349.883526 -349.882582 -349.926888  34.561 -2050.914020 -2063.906594 -2075.761494 -1910.081548
36685    gdb_36686                 C#CCCC1CC2OC12       4.93394    0.744700    0.712060   2.1680   81.20 -0.2527  0.0563  0.3090  1592.1782  0.157690 -385.815696 -385.806870 -385.805926 -385.849927  33.071 -1866.344170 -1877.693298 -1888.362206 -1738.569533
36686    gdb_36687                 C#CCCC1OC2CC12       5.12405    0.758240    0.732430   1.9952   81.39 -0.2389  0.0576  0.2965  1570.3033  0.157805 -385.811527 -385.802756 -385.801812 -385.845639  33.093 -1863.728085 -1875.111726 -1885.780634 -1735.878774
36687    gdb_36688                 C#CCOC1CC2CC12       4.82089    0.813300    0.770080   1.3735   82.20 -0.2487  0.0354  0.2841  1509.3807  0.157730 -385.808798 -385.799994 -385.799050 -385.843122  32.931 -1862.015613 -1873.378546 -1884.047454 -1734.299334
36688    gdb_36689                 C#CCOC1CC2NC12       5.07805    0.801100    0.759150   2.4906   79.12 -0.2315  0.0361  0.2675  1505.5710  0.146119 -401.843268 -401.834576 -401.833632 -401.877510  32.225 -1735.041677 -1745.585711 -1755.661623 -1613.651316
36689    gdb_36690                 C#CCOC1CC2OC12       5.13988    0.803610    0.762320   2.8230   75.15 -0.2534  0.0304  0.2838  1480.9788  0.133307 -421.726648 -421.718053 -421.717109 -421.760857  31.459 -1674.132516 -1683.848865 -1693.331781 -1559.459011
36690    gdb_36691                 C#CCOC1CN2CC12       5.05677    0.804290    0.766680   1.2775   78.52 -0.2384  0.0274  0.2658  1492.2759  0.146141 -401.844423 -401.835747 -401.834803 -401.878723  31.984 -1735.766450 -1746.320524 -1756.396436 -1614.412485
36691    gdb_36692                 N#CCCC1CC2CC12       4.90252    0.728190    0.697150   4.4791   83.36 -0.2655  0.0387  0.3042  1625.1533  0.171843 -366.001713 -365.993052 -365.992107 -366.035875  32.415 -1970.800574 -1983.141793 -1994.403070 -1836.245074
36692    gdb_36693                 N#CCCC1CC2CN12       4.67863    0.791500    0.747620   4.3973   79.65 -0.2449  0.0385  0.2834  1517.1928  0.160251 -382.040358 -382.031855 -382.030910 -382.074393  31.538 -1846.446488 -1857.997673 -1868.665954 -1718.188668
36693    gdb_36694                 N#CCCC1CC2OC12       4.96974    0.743650    0.711890   5.2433   76.10 -0.2658  0.0358  0.3017  1558.4213  0.147534 -401.924442 -401.916002 -401.915058 -401.958490  30.916 -1785.979093 -1796.681259 -1806.757171 -1664.466995
36694    gdb_36695                 N#CCCC1OC2CC12       5.13701    0.759960    0.735960   4.8945   76.30 -0.2506  0.0377  0.2883  1531.7529  0.147664 -401.920465 -401.912094 -401.911150 -401.954359  30.925 -1783.483489 -1794.228954 -1804.304866 -1661.874755
36695    gdb_36696                 N#CCCN1CC2CC12       5.31877    0.750840    0.716020   4.4555   80.68 -0.2255  0.0379  0.2634  1569.3440  0.159786 -382.035109 -382.026578 -382.025634 -382.069122  31.634 -1843.152693 -1854.686308 -1865.355216 -1714.881068
36696    gdb_36697                 N#CCNC1CC2CC12       4.91746    0.768750    0.730780   4.5213   80.41 -0.2392  0.0245  0.2638  1550.0388  0.160367 -382.037759 -382.029221 -382.028277 -382.071842  31.794 -1844.815592 -1856.344814 -1867.013723 -1716.587893
36697    gdb_36698                 N#CCNC1CC2NC12       4.85958    0.792740    0.751570   5.6677   77.11 -0.2360  0.0284  0.2644  1497.1737  0.149088 -398.078250 -398.069913 -398.068969 -398.112094  30.898 -1721.619887 -1732.386059 -1742.461971 -1599.619587
36698    gdb_36699                 N#CCNC1CC2OC12       4.95139    0.791310    0.751500   5.2870   73.16 -0.2440  0.0219  0.2660  1478.1246  0.136152 -417.960497 -417.952214 -417.951270 -417.994399  30.212 -1659.999758 -1669.911263 -1679.394179 -1544.773418
36699    gdb_36700                 N#CCNC1CN2CC12       5.22934    0.754620    0.721440   2.6554   76.77 -0.2387  0.0171  0.2557  1542.1385  0.148821 -398.073186 -398.064772 -398.063828 -398.107288  30.834 -1718.442182 -1729.160035 -1739.235947 -1596.603779
36700    gdb_36701                 N#CCOC1CC2CC12       3.67725    1.052930    0.923120   3.3035   75.78 -0.2675  0.0124  0.2798  1276.6046  0.147733 -401.916222 -401.907885 -401.906941 -401.950162  30.817 -1780.820969 -1791.587768 -1801.663680 -1659.241100
36701    gdb_36702                 N#CCOC1CC2NC12       3.76663    1.053690    0.917630   4.3546   72.55 -0.2379  0.0127  0.2505  1259.4475  0.136116 -417.950726 -417.942503 -417.941559 -417.984634  30.100 -1653.868368 -1663.817523 -1673.300439 -1538.645793
36702    gdb_36703                 N#CCOC1CC2OC12       3.79986    1.060380    0.921200   3.7875   68.56 -0.2628  0.0064  0.2692  1234.9722  0.123253 -437.833779 -437.825640 -437.824696 -437.867665  29.358 -1592.754011 -1601.867325 -1610.757245 -1484.255195
36703    gdb_36704                 N#CCOC1CN2CC12       3.74017    1.064060    0.927950   3.4031   72.16 -0.2483  0.0040  0.2523  1248.2326  0.136163 -417.951531 -417.943340 -417.942396 -417.985358  29.858 -1654.373513 -1664.342748 -1673.825664 -1539.100109
36704    gdb_36705                  C#CCCC1CC=CC1       5.40631    0.696570    0.645420   0.7465   89.89 -0.2384  0.0267  0.2651  1732.8727  0.182225 -349.937886 -349.928629 -349.927685 -349.972696  34.738 -2079.352728 -2092.209132 -2104.064032 -1938.826480
36705    gdb_36706                  C#CCCC1CN=CO1       5.20367    0.747500    0.707030   1.2924   78.12 -0.2507  0.0205  0.2712  1577.6479  0.147469 -401.932402 -401.923567 -401.922623 -401.967144  31.883 -1790.974064 -1801.428364 -1811.504276 -1669.897458
36706    gdb_36707                  C#CCOC1CC=CC1       4.46893    0.799850    0.764870   1.2897   83.43 -0.2407  0.0275  0.2682  1530.2012  0.157869 -385.851584 -385.842575 -385.841630 -385.886527  33.153 -1888.864213 -1900.098507 -1910.766788 -1761.536362
36707    gdb_36708                  C#CCOC1CN=CO1       5.09305    0.825280    0.785340   2.0587   71.86 -0.2622  0.0161  0.2783  1434.4897  0.123400 -437.852396 -437.843943 -437.842999 -437.886677  30.181 -1604.436347 -1613.352622 -1622.242542 -1496.185396
36708    gdb_36709                  N#CCCC1CC=CC1       5.44029    0.695260    0.643820   4.1749   84.73 -0.2477  0.0177  0.2654  1699.6402  0.172084 -366.046904 -366.038035 -366.037091 -366.081527  32.585 -1999.158333 -2011.369030 -2022.630934 -1864.892115
36709    gdb_36710                  N#CCCC1CN=CO1       5.19649    0.749870    0.709230   3.2155   73.10 -0.2631  0.0100  0.2731  1539.7654  0.137290 -418.040559 -418.032120 -418.031176 -418.075053  29.750 -1710.239384 -1720.052997 -1729.535913 -1595.384529
36710    gdb_36711                  C1C=CCN1CCC#N       5.95082    0.722490    0.667800   4.4010   82.29 -0.2186  0.0118  0.2303  1629.7356  0.160009 -382.080299 -382.071501 -382.070557 -382.114798  31.772 -1871.509824 -1882.875895 -1893.544803 -1743.543169
36711    gdb_36712                  N#CCNC1CC=CC1       4.29640    0.782090    0.752690   4.3946   81.51 -0.2421  0.0150  0.2570  1533.6494  0.160646 -382.080896 -382.072210 -382.071266 -382.115339  31.923 -1871.884447 -1883.320799 -1893.989707 -1743.882652
36712    gdb_36713                  N#CCOC1CC=CC1       3.64299    1.029630    0.832260   3.2107   77.03 -0.2466  0.0112  0.2577  1342.5174  0.147917 -401.958556 -401.949972 -401.949028 -401.993207  31.068 -1807.385935 -1817.997739 -1828.073652 -1686.252225
36713    gdb_36714                  N#CCOC1CN=CO1       5.08890    0.828700    0.788800   3.9131   66.83 -0.2767 -0.0003  0.2764  1398.4262  0.113065 -453.957142 -453.949062 -453.948118 -453.991265  28.125 -1521.561233 -1529.822389 -1538.119313 -1419.588510
36714    gdb_36715                  C#CCCC1CCC=C1       5.35590    0.690350    0.643540   0.9334   91.10 -0.2393  0.0232  0.2625  1753.3658  0.182290 -349.937713 -349.928403 -349.927458 -349.972634  34.782 -2079.244169 -2092.067315 -2103.921588 -1938.787574
36715    gdb_36716                  C#CCCC1COC=N1       5.36833    0.728860    0.687300   1.6299   78.73 -0.2510  0.0164  0.2674  1606.5645  0.147601 -401.930523 -401.921677 -401.920733 -401.965200  31.869 -1789.794975 -1800.242372 -1810.318284 -1668.677580
36716    gdb_36717                  C#CCCC1OCC=C1       5.08040    0.747490    0.701760   1.9857   84.20 -0.2352  0.0117  0.2469  1611.9372  0.158050 -385.860353 -385.851286 -385.850341 -385.895058  33.257 -1894.366840 -1905.564738 -1916.233018 -1766.889641
36717    gdb_36718                  C#CCOC1CCC=C1       5.41479    0.750420    0.699680   1.3691   84.80 -0.2470  0.0139  0.2609  1617.5463  0.158067 -385.851265 -385.842176 -385.841231 -385.886266  33.175 -1888.664038 -1899.848131 -1910.516411 -1761.372582
36718    gdb_36719                  C#CCOC1OCC=C1       4.95124    0.820680    0.776810   1.3746   77.30 -0.2560  0.0018  0.2577  1471.7451  0.134214 -421.780643 -421.771933 -421.770989 -421.815157  31.473 -1708.014865 -1717.659050 -1727.141966 -1593.532750
36719    gdb_36720                  N#CCCC1CCC=C1       5.38413    0.689250    0.642140   4.3809   85.88 -0.2501  0.0123  0.2624  1719.6281  0.172133 -366.046725 -366.037795 -366.036851 -366.081480  32.639 -1999.046009 -2011.218428 -2022.480332 -1864.862622
36720    gdb_36721                  N#CCCC1COC=N1       5.36227    0.731670    0.689710   4.3863   73.65 -0.2644  0.0048  0.2692  1567.2529  0.137480 -418.039533 -418.031089 -418.030145 -418.073983  29.693 -1709.595560 -1719.406035 -1728.888951 -1594.713095
36721    gdb_36722                  N#CCCC1OCC=C1       5.07856    0.750000    0.703650   4.9989   78.95 -0.2482  0.0008  0.2490  1573.5946  0.147916 -401.969651 -401.960981 -401.960036 -402.004156  31.091 -1814.348147 -1824.905986 -1834.981271 -1693.122821
36722    gdb_36723                  N#CCNC1CCC=C1       5.51919    0.721620    0.670590   4.4444   82.89 -0.2454  0.0094  0.2548  1645.7089  0.160681 -382.079569 -382.070783 -382.069839 -382.114198  31.918 -1871.051743 -1882.425344 -1893.094252 -1743.166664
36723    gdb_36724                  N#CCOC1CCC=C1       4.52115    0.803180    0.761810   4.8589   79.31 -0.2645 -0.0076  0.2569  1503.4163  0.147814 -401.957818 -401.949129 -401.948185 -401.992619  31.059 -1806.922833 -1817.468749 -1827.544661 -1685.883250
36724    gdb_36725                  N#CCOC1OCC=C1       3.33688    1.200570    0.975540   4.1060   70.26 -0.2691 -0.0087  0.2605  1185.4266  0.124136 -437.887040 -437.878807 -437.877863 -437.921191  29.315 -1626.175768 -1635.230096 -1644.120016 -1517.843242
36725    gdb_36726                   C#CCCC1CCCC1       5.16846    0.665270    0.616920   0.9367   92.00 -0.2566  0.0590  0.3156  1843.4606  0.206181 -351.145043 -351.135232 -351.134287 -351.181020  36.325 -2209.002990 -2223.288860 -2236.329124 -2055.838083
36726    gdb_36727                   C#CCCC1CCCO1       5.22604    0.705090    0.657200   2.1610   85.43 -0.2444  0.0624  0.3068  1727.9431  0.182098 -387.070132 -387.060594 -387.059649 -387.105922  34.769 -2025.662430 -2038.341877 -2050.196150 -1885.495118
36727    gdb_36728                   C#CCCC1CCOC1       5.49143    0.668950    0.621480   1.3066   84.81 -0.2428  0.0526  0.2954  1781.5968  0.182117 -387.063907 -387.054248 -387.053303 -387.099926  34.713 -2021.756187 -2034.359705 -2046.213978 -1881.732574
36728    gdb_36729                   C#CCCC1COCO1       5.39744    0.707540    0.666590   0.9205   77.57 -0.2569  0.0560  0.3129  1662.1590  0.158478 -422.991372 -422.982159 -422.981215 -423.026675  32.958 -1839.906589 -1851.012243 -1861.681151 -1712.548617
36729    gdb_36730                   C#CCCC1OCCO1       5.59536    0.720670    0.670390   1.8866   78.36 -0.2544  0.0596  0.3140  1661.7574  0.158161 -422.995002 -422.985637 -422.984693 -423.031182  33.097 -1842.184446 -1853.194719 -1863.863627 -1715.376800
36730    gdb_36731                   C#CCOC1CCCC1       3.89373    0.801400    0.774860   1.2631   85.16 -0.2495  0.0365  0.2859  1568.8576  0.181959 -387.059416 -387.049989 -387.049045 -387.095136  34.661 -2018.938044 -2031.687144 -2043.542044 -1878.726805
36731    gdb_36732                   C#CCOC1CCCO1       4.36650    0.817750    0.786620   1.0817   78.03 -0.2581  0.0375  0.2956  1506.7133  0.158626 -422.992596 -422.983518 -422.982574 -423.027751  32.836 -1840.674660 -1851.865028 -1862.533936 -1713.223817
36732    gdb_36733                   C#CCOC1CCOC1       4.12984    0.801860    0.777380   1.6563   78.22 -0.2468  0.0301  0.2769  1517.7654  0.157961 -422.977198 -422.967980 -422.967036 -423.012703  33.011 -1831.012276 -1842.114793 -1852.783701 -1703.781061
36733    gdb_36734                 C1CCC(C1)CCC#N       5.18494    0.663930    0.615670   4.3767   86.80 -0.3110  0.0388  0.3497  1808.9672  0.195931 -367.254318 -367.244843 -367.243898 -367.290623  34.207 -2128.969865 -2142.577397 -2155.024666 -1982.388155
36734    gdb_36735                   N#CCCC1CCCO1       5.21473    0.707260    0.658880   5.2438   80.28 -0.2568  0.0423  0.2991  1688.1849  0.171997 -403.179574 -403.170445 -403.169500 -403.215068  32.598 -1945.734099 -1957.781017 -1969.042293 -1811.758418
36735    gdb_36736                   N#CCCC1CCOC1       5.34974    0.671450    0.624250   3.1462   79.45 -0.2598  0.0326  0.2924  1740.7027  0.172254 -403.171951 -403.162802 -403.161857 -403.207470  32.468 -1940.950598 -1952.984966 -1964.246242 -1806.990604
36736    gdb_36737                   N#CCCC1COCO1       5.42728    0.708300    0.666460   3.3866   72.56 -0.2703  0.0354  0.3056  1625.5533  0.148326 -439.100033 -439.091214 -439.090270 -439.135096  30.815 -1759.488173 -1769.951885 -1780.027797 -1638.356973
36737    gdb_36738                 C1COC(O1)CCC#N       5.53132    0.723760    0.674410   5.2974   73.24 -0.2689  0.0392  0.3081  1619.4424  0.148067 -439.103699 -439.094790 -439.093845 -439.139107  30.946 -1761.788621 -1772.195858 -1782.271142 -1640.873912
36738    gdb_36739                 C1CCC(C1)NCC#N       5.30591    0.691170    0.638340   4.5308   83.57 -0.2397  0.0255  0.2652  1740.9750  0.184444 -383.288105 -383.278761 -383.277817 -383.323882  33.655 -2001.567340 -2014.367896 -2026.222796 -1861.031679
36739    gdb_36740                   N#CCNC1CCOC1       4.68147    0.737570    0.698350   3.4191   76.49 -0.2542  0.0187  0.2729  1598.8549  0.160917 -419.205317 -419.196430 -419.195485 -419.240905  31.635 -1813.283892 -1824.593487 -1835.261767 -1685.744570
36740    gdb_36741                 C1CCC(C1)OCC#N       3.31223    1.015030    0.843140   3.2813   79.03 -0.2755  0.0137  0.2892  1386.2768  0.171806 -403.166303 -403.157275 -403.156331 -403.202421  32.594 -1937.406427 -1949.516723 -1960.778627 -1803.822311
36741    gdb_36742                   N#CCOC1CCCO1       4.35352    0.821000    0.790080   4.5424   73.01 -0.2823  0.0157  0.2980  1470.6867  0.148371 -439.099062 -439.090367 -439.089423 -439.134026  30.748 -1758.878862 -1769.420385 -1779.496297 -1637.685538
36742    gdb_36743                   N#CCOC1CCOC1       4.18086    0.799610    0.773240   4.0075   73.18 -0.2583  0.0072  0.2655  1489.5727  0.147648 -439.082794 -439.073929 -439.072985 -439.118263  30.958 -1748.670545 -1759.105392 -1769.181304 -1627.794114
36743    gdb_36744                  C#CCCN=C1CCO1       6.40478    0.630400    0.591990   2.9885   82.83 -0.2500  0.0227  0.2727  1840.7333  0.146129 -401.909150 -401.899803 -401.898858 -401.944970  33.073 -1776.383225 -1786.516240 -1796.591525 -1655.983073
36744    gdb_36745                  C1COC1=NCCC#N       6.66274    0.622500    0.584190   6.3108   77.57 -0.2664  0.0096  0.2760  1820.8028  0.135895 -418.018295 -418.009322 -418.008378 -418.054005  30.946 -1696.268524 -1705.747047 -1715.229963 -1582.176720
36745    gdb_36746                  C#CCOC=NC1CC1       9.50878    0.517190    0.510940   2.6738   87.50 -0.2331  0.0141  0.2472  2130.1842  0.144435 -401.883970 -401.874196 -401.873252 -401.921488  34.266 -1760.582549 -1770.447618 -1780.523530 -1641.247907
36746    gdb_36747                  C1CC1N=COCC#N       3.39407    0.778990    0.681570   3.1313   77.21 -0.2480 -0.0042  0.2438  1630.3674  0.134513 -417.984530 -417.975303 -417.974359 -418.020478  32.145 -1675.080682 -1684.399818 -1693.882734 -1561.138226
36747    gdb_36748                   C#CCN=CNCC#N       7.25725    0.584100    0.546400   3.2174   80.22 -0.2430  0.0152  0.2583  1892.5464  0.122386 -396.898986 -396.889141 -396.888196 -396.935304  33.867 -1609.472734 -1617.515517 -1626.404809 -1502.395853
36748    gdb_36749                   C#CCN=COCC#N       2.80699    0.829220    0.703120   3.2390   74.25 -0.2704 -0.0044  0.2660  1561.0469  0.109713 -416.763919 -416.754356 -416.753412 -416.800107  32.602 -1536.987914 -1544.319102 -1552.616026 -1436.567021
36749    gdb_36750                   C#CCNC=NCC#N       7.32399    0.586770    0.547020   3.2667   80.50 -0.2390  0.0173  0.2563  1892.8476  0.122105 -396.901942 -396.891837 -396.890893 -396.938770  34.123 -1611.327650 -1619.207281 -1628.097201 -1504.570799
36750    gdb_36751                   C#CCN=COCC#C       2.70859    0.849410    0.712310   2.5717   78.83 -0.2554  0.0136  0.2690  1570.5925  0.120148 -400.660122 -400.650214 -400.649270 -400.696382  34.588 -1620.458534 -1628.462411 -1637.352331 -1513.705448
36751    gdb_36752                   C#CCOC=NCC#N       2.75992    0.853760    0.718530   1.7997   74.29 -0.2751 -0.0029  0.2723  1534.8113  0.109895 -416.767775 -416.758224 -416.757280 -416.803936  32.499 -1539.407589 -1546.746307 -1555.043231 -1438.969753
36752    gdb_36753                 C(C#N)NC=NCC#N       7.22854    0.587240    0.550270   2.1271   75.26 -0.2588 -0.0007  0.2581  1850.4540  0.112009 -413.006597 -412.997023 -412.996079 -413.043074  31.913 -1528.395433 -1535.719091 -1544.016015 -1427.795701
36753    gdb_36754                 C(C#N)N=COCC#N       2.96877    0.802390    0.702350   3.3321   69.77 -0.2947 -0.0211  0.2736  1546.7606  0.099440 -432.870235 -432.861037 -432.860093 -432.906203  30.543 -1455.097990 -1461.769038 -1469.472966 -1360.916419
36754    gdb_36755                   C#CC#CCCCC#N       6.81017    0.458900    0.433380   3.4968   92.60 -0.2521 -0.0228  0.2293  2332.6953  0.122155 -363.579521 -363.569726 -363.568782 -363.615455  34.018 -1706.556534 -1714.631947 -1723.521867 -1599.854903
36755    gdb_36756                   C#CC#CCNCC#N       3.50444    0.624600    0.544100   3.8265   87.79 -0.2557 -0.0335  0.2222  1896.2916  0.111073 -379.610836 -379.601305 -379.600361 -379.646551  33.147 -1577.602807 -1584.954702 -1593.251626 -1477.141126
36756    gdb_36757                   C#CC#CCOCC#N       6.59287    0.496070    0.464040   4.4052   86.48 -0.2580 -0.0410  0.2170  2171.5550  0.097725 -399.480525 -399.470970 -399.470026 -399.516334  32.323 -1508.102420 -1514.550702 -1522.254630 -1414.437289
36757    gdb_36758                   C#CCCCC#CC#C       6.63803    0.461580    0.435030   0.8477   98.08 -0.2431 -0.0134  0.2297  2365.4890  0.132277 -347.471923 -347.461727 -347.460783 -347.508067  36.205 -1787.641992 -1796.354954 -1805.837870 -1674.694764
36758    gdb_36759                   C#CCCCC#CC#N       6.65989    0.459630    0.433400   4.9943   90.67 -0.2739 -0.0408  0.2331  2329.9221  0.122205 -363.572442 -363.562661 -363.561717 -363.608435  33.835 -1702.114397 -1710.198596 -1719.088516 -1595.449790
36759    gdb_36760                   C#CCNCC#CC#N       6.45731    0.517610    0.496180   5.1730   86.49 -0.2596 -0.0465  0.2131  2071.4407  0.111206 -379.604279 -379.594773 -379.593829 -379.639946  32.897 -1573.488230 -1580.855813 -1589.152737 -1472.996429
36760    gdb_36761                   C#CCOCC#CC#C       6.54728    0.496950    0.464580   1.5109   91.79 -0.2480 -0.0289  0.2192  2206.7496  0.107968 -383.375904 -383.365973 -383.365029 -383.411860  34.421 -1591.055972 -1598.157491 -1606.454415 -1491.105711
36761    gdb_36762                   C#CCOCC#CC#N       6.46509    0.496370    0.463650   5.4037   84.10 -0.2780 -0.0559  0.2220  2168.7603  0.097799 -399.474951 -399.465405 -399.464460 -399.510795  32.147 -1504.604685 -1511.058615 -1518.761915 -1410.961517
36762    gdb_36763                 C(CC#CC#N)CC#N       6.87057    0.456290    0.431280   4.5868   85.06 -0.2961 -0.0504  0.2457  2299.5791  0.112011 -379.678937 -379.669533 -379.668589 -379.714737  31.731 -1620.336797 -1627.768386 -1636.065310 -1519.928454
36763    gdb_36764                 C(C#CC#N)NCC#N       6.70026    0.477560    0.448690   4.8858   81.88 -0.2774 -0.0596  0.2178  2206.5275  0.100487 -395.706693 -395.697415 -395.696471 -395.742351  30.973 -1489.149766 -1495.771240 -1503.475168 -1395.029691
36764    gdb_36765                 C(C#CC#N)OCC#N       6.54185    0.494860    0.462730   5.6083   78.61 -0.2999 -0.0679  0.2319  2135.6153  0.087497 -415.578234 -415.569043 -415.568098 -415.613929  30.127 -1420.811525 -1426.599041 -1433.709345 -1333.452232
36765    gdb_36766                   C#CCCCC1CCC1       5.71412    0.554920    0.524810   0.8220   92.82 -0.2568  0.0583  0.3150  2120.6358  0.204646 -351.118470 -351.108338 -351.107394 -351.154680  37.260 -2192.328193 -2206.412633 -2219.453525 -2039.309496
36766    gdb_36767                   C#CCCCC1CCO1       5.69119    0.583980    0.552960   2.2525   85.71 -0.2449  0.0574  0.3022  1996.6251  0.180932 -387.042000 -387.032062 -387.031117 -387.078297  35.504 -2008.009347 -2020.437790 -2032.292063 -1868.160181
36767    gdb_36768                   C#CCCCC1COC1       5.92453    0.555170    0.529360   1.4528   84.92 -0.2450  0.0526  0.2976  2048.7619  0.181014 -387.036109 -387.026139 -387.025195 -387.072614  35.358 -2004.312692 -2016.721055 -2028.575955 -1864.594048
36768    gdb_36769                   C#CCCOC1CCC1       6.40517    0.593410    0.563890   1.0286   86.15 -0.2504  0.0549  0.3053  1970.5318  0.180781 -387.039966 -387.030131 -387.029187 -387.075977  35.621 -2006.732994 -2019.226071 -2031.080971 -1866.704361
36769    gdb_36770                   C#CCCOC1COC1       6.68743    0.591190    0.565810   1.6051   78.45 -0.2502  0.0489  0.2992  1909.4622  0.156940 -422.955318 -422.945641 -422.944697 -422.991497  33.810 -1817.282379 -1828.096869 -1838.765777 -1690.474105
36770    gdb_36771                   C#CCOCC1CCC1       5.56151    0.616360    0.576170   1.1591   86.50 -0.2543  0.0340  0.2883  1934.5736  0.180596 -387.029818 -387.019948 -387.019004 -387.065893  35.504 -2000.365033 -2012.836146 -2024.691046 -1860.376560
36771    gdb_36772                   C#CCOCC1CCO1       4.79437    0.712130    0.648310   1.3653   77.72 -0.2467  0.0278  0.2745  1707.5511  0.157190 -422.952371 -422.942771 -422.941827 -422.988629  33.653 -1815.433110 -1826.295919 -1836.964827 -1688.674410
36772    gdb_36773                   C#CCOCC1COC1       5.65092    0.628450    0.593740   1.9138   78.67 -0.2465  0.0279  0.2744  1837.1003  0.156873 -422.947531 -422.937804 -422.936860 -422.984017  33.630 -1812.395967 -1823.179081 -1833.847989 -1685.780338
36773    gdb_36774                 C1CC(C1)CCCC#N       5.79349    0.552210    0.522900   4.2143   87.74 -0.2977  0.0376  0.3353  2086.8993  0.194542 -367.227538 -367.217799 -367.216855 -367.263545  35.096 -2112.165174 -2125.607044 -2138.054940 -1965.396466
36774    gdb_36775                   N#CCCCC1CCO1       5.74579    0.582690    0.552390   5.5788   80.59 -0.2540  0.0370  0.2910  1959.3642  0.170843 -403.150887 -403.141349 -403.140405 -403.186952  33.335 -1927.732748 -1939.523015 -1950.784919 -1794.115374
36775    gdb_36776                 C1C(CO1)CCCC#N       5.99894    0.552650    0.527850   3.1300   79.89 -0.2527  0.0317  0.2844  2014.2085  0.170857 -403.144580 -403.134982 -403.134037 -403.181020  33.216 -1923.775049 -1935.527665 -1946.788942 -1790.392991
36776    gdb_36777                 C1C(CO1)NCCC#N       6.70761    0.560820    0.535790   2.5606   77.14 -0.2451  0.0298  0.2748  1969.2634  0.159464 -419.183571 -419.174126 -419.173182 -419.219646  32.662 -1799.638081 -1810.597526 -1821.266434 -1672.404356
36777    gdb_36778                 C1CC(C1)OCCC#N       6.50513    0.590350    0.561690   3.9290   81.14 -0.2645  0.0332  0.2978  1938.2385  0.170531 -403.148108 -403.138638 -403.137694 -403.183943  33.539 -1925.988901 -1937.821838 -1949.083742 -1792.227200
36778    gdb_36779                 C1C(CO1)OCCC#N       6.78959    0.587930    0.563590   2.3395   73.51 -0.2589  0.0268  0.2857  1877.5038  0.146661 -439.062745 -439.053425 -439.052480 -439.098775  31.745 -1736.089617 -1746.238948 -1756.314232 -1615.565219
36779    gdb_36780                 C1CC(C1)CNCC#N       5.71024    0.585830    0.551640   4.2238   84.89 -0.2462  0.0230  0.2692  1981.9485  0.183183 -383.260024 -383.250417 -383.249473 -383.295912  34.314 -1983.946260 -1996.581781 -2008.436681 -1843.480252
36780    gdb_36781                   N#CCNCC1CCO1       5.50214    0.632680    0.593570   5.7334   77.47 -0.2467  0.0234  0.2701  1829.5948  0.159637 -419.184138 -419.174788 -419.173844 -419.219938  32.464 -1799.993879 -1811.012937 -1821.681845 -1672.587589
36781    gdb_36782                 C1C(CO1)CNCC#N       5.78029    0.596050    0.568160   3.6083   77.13 -0.2519  0.0168  0.2687  1884.2486  0.159541 -419.177350 -419.167922 -419.166978 -419.213508  32.412 -1795.734348 -1806.704460 -1817.373368 -1668.552706
36782    gdb_36783                 C1CC(C1)COCC#N       5.60655    0.614560    0.574940   4.5529   81.46 -0.2808  0.0109  0.2918  1901.7024  0.170343 -403.135970 -403.126460 -403.125515 -403.171930  33.445 -1918.372197 -1930.180033 -1941.441310 -1784.688934
36783    gdb_36784                   N#CCOCC1CCO1       2.98690    0.981320    0.843010   2.4880   71.77 -0.2498  0.0039  0.2538  1384.3157  0.146919 -439.055976 -439.046739 -439.045795 -439.092337  31.677 -1731.842009 -1742.043423 -1752.119335 -1611.525316
36784    gdb_36785                 C1C(CO1)COCC#N       5.70190    0.626900    0.593460   3.7915   73.66 -0.2553  0.0046  0.2599  1802.8890  0.146635 -439.052938 -439.043596 -439.042652 -439.089147  31.570 -1729.935636 -1740.071162 -1750.147074 -1609.523562
36785    gdb_36786                   C#CCCCCC1CC1       7.54941    0.462780    0.454220   0.8466   93.14 -0.2568  0.0590  0.3158  2417.8583  0.204027 -351.115966 -351.105440 -351.104496 -351.152738  38.283 -2190.756911 -2204.594112 -2217.635004 -2038.090874
36786    gdb_36787                   C#CCCCCC1CO1       7.96627    0.467140    0.458840   1.7262   86.13 -0.2589  0.0571  0.3160  2338.4566  0.180139 -387.038773 -387.028520 -387.027576 -387.075367  36.497 -2005.984376 -2018.215154 -2030.070054 -1866.321580
36787    gdb_36788                   C#CCCCCN1CC1       7.92637    0.476380    0.466970   1.1598   90.14 -0.2333  0.0573  0.2906  2331.3150  0.192277 -367.149631 -367.139284 -367.138340 -367.186231  37.203 -2063.277830 -2076.338175 -2088.786071 -1916.881235
36788    gdb_36789                   C#CCCCOC1CC1       7.62616    0.500490    0.491170   1.3768   86.46 -0.2471  0.0568  0.3039  2232.9164  0.179796 -387.032322 -387.022058 -387.021114 -387.068928  36.783 -2001.936315 -2014.160190 -2026.015090 -1862.281050
36789    gdb_36790                   C#CCCOCC1CC1       8.13173    0.507040    0.495620   1.0403   86.67 -0.2554  0.0556  0.3110  2213.8766  0.180150 -387.033512 -387.023250 -387.022306 -387.070203  36.515 -2002.683051 -2014.908181 -2026.763081 -1863.081124
36790    gdb_36791                   C#CCCOCC1CN1       8.40531    0.509920    0.498470   2.1692   83.22 -0.2478  0.0522  0.3001  2171.1715  0.168973 -403.072695 -403.062596 -403.061651 -403.109312  35.488 -1878.666565 -1890.104799 -1901.366075 -1745.395576
36791    gdb_36792                   C#CCCOCC1CO1       8.86702    0.503210    0.493770   2.3276   79.63 -0.2622  0.0526  0.3148  2167.7197  0.156112 -422.953958 -422.943950 -422.943006 -422.990458  34.786 -1816.428967 -1827.035752 -1837.704660 -1689.822124
36792    gdb_36793                   C#CCOCCC1CC1       7.62534    0.501300    0.490960   1.3019   86.68 -0.2541  0.0347  0.2888  2234.9934  0.179912 -387.027311 -387.017030 -387.016086 -387.063989  36.560 -1998.791868 -2011.005075 -2022.859975 -1859.181783
36793    gdb_36794                   C#CCOCCC1CO1       8.19716    0.505900    0.495370   1.2212   79.68 -0.2574  0.0321  0.2895  2159.0903  0.155930 -422.949747 -422.939702 -422.938758 -422.986350  34.816 -1813.786527 -1824.370093 -1835.039001 -1687.244317
36794    gdb_36795                   C#CCOCCN1CC1       4.75066    0.610890    0.583980   1.0267   82.28 -0.2349  0.0328  0.2676  1921.7183  0.168569 -403.061078 -403.051104 -403.050160 -403.097586  35.359 -1871.376793 -1882.893465 -1894.155369 -1738.037405
36795    gdb_36796                   C1CC1CCCCC#N       7.62645    0.460840    0.452530   4.2591   88.04 -0.2823  0.0381  0.3204  2381.0077  0.193879 -367.225056 -367.214913 -367.213969 -367.261643  36.133 -2110.607696 -2123.796053 -2136.243949 -1964.202944
36796    gdb_36797                   N#CCCCCC1CO1       8.01834    0.466150    0.457930   4.0882   81.03 -0.2729  0.0361  0.3090  2298.0712  0.170028 -403.147596 -403.137736 -403.136791 -403.183977  34.341 -1925.667616 -1937.255825 -1948.517101 -1792.248535
36797    gdb_36798                   C1CN1CCCCC#N       8.03623    0.473850    0.464840   4.0446   85.05 -0.2410  0.0364  0.2773  2296.7139  0.182112 -383.258571 -383.248601 -383.247657 -383.295008  35.062 -1983.034489 -1995.442224 -2007.297125 -1842.912984
36798    gdb_36799                   C1CC1OCCCC#N       7.71820    0.498430    0.489500   4.6566   81.40 -0.2574  0.0356  0.2930  2196.8103  0.169646 -403.140797 -403.130923 -403.129979 -403.177211  34.631 -1921.401183 -1932.980606 -1944.242510 -1788.002809
36799    gdb_36800                   N#CCCNCC1CN1       8.39316    0.484100    0.475680   3.2433   81.71 -0.2452  0.0334  0.2786  2232.6681  0.171565 -399.301842 -399.292037 -399.291092 -399.338102  34.315 -1861.583260 -1873.205354 -1884.466630 -1727.728060
36800    gdb_36801                   N#CCCNCC1CO1       8.45889    0.492000    0.482090   4.1265   78.13 -0.2447  0.0346  0.2792  2180.8543  0.158915 -419.184949 -419.175250 -419.174305 -419.221198  33.498 -1800.502789 -1811.302846 -1821.971126 -1673.378250
36801    gdb_36802                   C1CC1COCCC#N       8.19924    0.505140    0.493720   4.0725   81.68 -0.2706  0.0339  0.3045  2178.5614  0.169893 -403.141709 -403.131803 -403.130859 -403.178287  34.441 -1921.973471 -1933.532814 -1944.794718 -1788.678009
36802    gdb_36803                   N#CCCOCC1CN1       8.45258    0.508170    0.496820   3.3594   78.26 -0.2555  0.0304  0.2859  2135.3514  0.158711 -419.180531 -419.170791 -419.169847 -419.216988  33.423 -1797.730454 -1808.504783 -1819.173691 -1670.736437
36803    gdb_36804                   N#CCCOCC1CO1       8.89172    0.502260    0.492760   4.1500   74.64 -0.2763  0.0308  0.3072  2129.3273  0.145857 -439.061790 -439.052143 -439.051199 -439.098139  32.713 -1735.490346 -1745.434481 -1755.510393 -1615.166123
36804    gdb_36805                   C1CC1CCNCC#N       7.69621    0.481580    0.472790   4.3612   84.99 -0.2464  0.0235  0.2699  2279.3185  0.182513 -383.257517 -383.247502 -383.246558 -383.294034  35.365 -1982.373095 -1994.752592 -2006.607492 -1842.301791
36805    gdb_36806                   N#CCNCCC1CO1       8.16267    0.488090    0.478500   4.2185   78.07 -0.2505  0.0212  0.2718  2196.3865  0.158624 -419.179801 -419.170059 -419.169114 -419.216110  33.581 -1797.272372 -1808.045447 -1818.713727 -1670.185485
36806    gdb_36807                   C1CN1CCNCC#N       8.01510    0.495680    0.487120   4.1877   81.99 -0.2421  0.0214  0.2635  2195.1972  0.170802 -399.290425 -399.280613 -399.279669 -399.326655  34.272 -1854.418989 -1866.036691 -1877.298595 -1720.544964
36807    gdb_36808                   C1CC1CCOCC#N       7.67389    0.499800    0.489650   4.7060   81.60 -0.2809  0.0115  0.2924  2199.4355  0.169644 -403.133472 -403.123545 -403.122601 -403.170075  34.502 -1916.804679 -1928.350845 -1939.612749 -1783.524905
36808    gdb_36809                   N#CCOCCC1CO1       8.21306    0.505280    0.495000   4.1031   74.59 -0.2775  0.0088  0.2863  2120.3683  0.145684 -439.055604 -439.045930 -439.044986 -439.092045  32.750 -1731.608575 -1741.535768 -1751.611680 -1611.342083
36809    gdb_36810                   C1CN1CCOCC#N       3.28419    0.794620    0.669770   2.7959   76.70 -0.2415  0.0091  0.2506  1649.3134  0.158302 -419.164990 -419.155366 -419.154422 -419.201821  33.365 -1787.978336 -1798.825457 -1809.494365 -1661.219008
36810    gdb_36811                    C#CCCCCCC#C       8.74759    0.424610    0.410050   0.5241   92.09 -0.2575  0.0516  0.3091  2553.9198  0.179172 -349.896418 -349.885515 -349.884571 -349.933394  38.891 -2053.331185 -2065.154709 -2077.009609 -1914.164121
36811    gdb_36812                    C#CCCCCCC#N       8.94068    0.422280    0.408290   3.7108   86.95 -0.2667  0.0336  0.3003  2518.8521  0.169031 -366.005083 -365.994568 -365.993624 -366.041868  36.733 -1972.915279 -1984.093097 -1995.355001 -1840.005735
36812    gdb_36813                    C#CCCCNCC#N       8.58137    0.443270    0.426330   3.8913   83.92 -0.2516  0.0194  0.2709  2409.2891  0.157574 -382.037236 -382.026826 -382.025881 -382.074002  35.988 -1844.487404 -1854.841930 -1865.510211 -1717.943312
36813    gdb_36814                    C#CCCCOCC#C       8.10936    0.462700    0.442530   1.4570   85.56 -0.2583  0.0302  0.2885  2359.4206  0.154875 -385.807000 -385.796290 -385.795345 -385.844072  37.221 -1860.887352 -1871.054253 -1881.722533 -1734.895468
36814    gdb_36815                    C#CCCCOCC#N       8.14147    0.461470    0.441510   4.3451   80.43 -0.2691  0.0070  0.2761  2323.6177  0.144635 -401.912618 -401.902275 -401.901331 -401.949540  35.143 -1778.559426 -1788.067443 -1798.143355 -1658.850789
36815    gdb_36816                    C#CCCOCCC#C      11.06220    0.455200    0.442020   0.5291   85.26 -0.2626  0.0477  0.3103  2363.4584  0.155221 -385.814285 -385.803605 -385.802661 -385.851355  37.138 -1865.458755 -1875.644481 -1886.313389 -1739.465616
36816    gdb_36817                    C#CCCOCCC#N      11.39884    0.452650    0.440140   3.2916   80.21 -0.2717  0.0288  0.3005  2329.6090  0.144964 -401.921963 -401.911642 -401.910698 -401.958886  35.058 -1784.423498 -1793.945320 -1804.021232 -1664.715489
36817    gdb_36818                    C#CCOCCCC#N       8.25207    0.460520    0.440960   4.5481   80.49 -0.2676  0.0217  0.2893  2324.1193  0.144703 -401.915163 -401.904831 -401.903887 -401.952088  35.073 -1780.156437 -1789.671356 -1799.747268 -1660.449682
36818    gdb_36819                  C(CCC#N)CCC#N       9.14696    0.419920    0.406510   3.8484   81.80 -0.3221  0.0233  0.3454  2483.9709  0.158870 -382.113016 -382.102882 -382.101938 -382.149614  34.606 -1892.040036 -1902.567755 -1913.236663 -1765.390522
36819    gdb_36820                  C(CC#N)CNCC#N       8.77255    0.440780    0.424510   4.3600   78.83 -0.2625  0.0112  0.2737  2375.0375  0.147383 -398.144901 -398.134862 -398.133918 -398.181512  33.877 -1763.443990 -1773.142141 -1783.218053 -1643.180007
36820    gdb_36821                  C(CC#N)COCC#N       8.28948    0.459170    0.439830   5.2022   75.36 -0.2981 -0.0013  0.2968  2288.9771  0.134435 -418.019926 -418.009955 -418.009011 -418.056701  33.030 -1697.291991 -1706.144260 -1715.627176 -1583.868484
36821    gdb_36822                  C(CNCCC#N)C#N      10.35471    0.436160    0.423900   3.3556   78.89 -0.2614  0.0208  0.2822  2379.2974  0.147514 -398.149468 -398.139408 -398.138463 -398.186265  33.883 -1766.309823 -1775.994797 -1786.070082 -1646.162557
36822    gdb_36823                  C(COCCC#N)C#N      11.75217    0.450010    0.438150   2.2746   75.16 -0.2953  0.0176  0.3130  2296.2914  0.134682 -418.028828 -418.018860 -418.017916 -418.065603  33.009 -1702.878076 -1711.732228 -1721.215144 -1589.454569
36823    gdb_36824                 C1CC1CC#CC2CC2       5.92615    0.554590    0.540210   0.2525   94.54 -0.2260  0.0559  0.2819  2121.1642  0.182198 -349.902860 -349.893283 -349.892338 -349.939284  34.975 -2057.373598 -2070.029199 -2081.883472 -1917.860149
36824    gdb_36825               C(C#CC1CC1)C1CN1       4.52650    0.623360    0.584540   1.3831   90.31 -0.2316  0.0476  0.2792  1947.8171  0.171133 -365.942519 -365.933145 -365.932201 -365.978709  33.906 -1933.655806 -1945.549611 -1956.811515 -1800.372894
36825    gdb_36826               C(C#CC1CC1)C1CO1       4.76473    0.612740    0.576240   1.4065   87.08 -0.2306  0.0504  0.2810  1950.1512  0.158204 -385.824686 -385.815367 -385.814423 -385.860986  33.226 -1871.985476 -1883.025242 -1893.694150 -1745.509155
36826    gdb_36827                 C1CC1C#CCN2CC2       4.07520    0.724060    0.672120   1.8519   89.85 -0.2300  0.0408  0.2709  1731.8330  0.170645 -365.935309 -365.925988 -365.925044 -365.971245  33.851 -1929.131466 -1941.058529 -1952.320434 -1795.689167
36827    gdb_36828               C(C#CC1CN1)C1CC1       5.69514    0.565490    0.546400   1.9645   90.71 -0.2284  0.0394  0.2678  2060.2317  0.170988 -365.942018 -365.932548 -365.931604 -365.979312  33.975 -1933.341424 -1945.174989 -1956.436893 -1800.751282
36828    gdb_36829               C(C#CC1CN1)C1CN1       5.66781    0.578490    0.550920   2.0868   87.19 -0.2326  0.0303  0.2629  2007.0527  0.159905 -381.981092 -381.971816 -381.970872 -382.017796  32.919 -1809.256539 -1820.322660 -1830.991568 -1682.673541
36829    gdb_36830               C(C#CC1CN1)C1CO1       4.76120    0.618530    0.580680   2.5665   83.36 -0.2319  0.0342  0.2661  1903.4067  0.147043 -401.863636 -401.854444 -401.853499 -401.900407  32.209 -1747.822781 -1758.053060 -1768.128344 -1628.019390
36830    gdb_36831               C(C#CC1CN1)N1CC1       4.33218    0.707580    0.663920   0.8893   86.61 -0.2343  0.0259  0.2601  1723.4123  0.159452 -381.973824 -381.964629 -381.963684 -382.009795  32.867 -1804.695804 -1815.812753 -1826.481034 -1677.652842
36831    gdb_36832               C(C#CC1CO1)C1CC1       5.74247    0.567730    0.540980   1.9251   86.90 -0.2457  0.0296  0.2753  2046.1689  0.157996 -385.820847 -385.811460 -385.810515 -385.858312  33.248 -1869.576469 -1880.573564 -1891.241845 -1743.831196
36832    gdb_36833               C(C#CC1CO1)C1CN1       4.76400    0.614930    0.576380   1.9193   82.77 -0.2487  0.0216  0.2702  1910.9680  0.146889 -401.860229 -401.851045 -401.850101 -401.896803  32.202 -1745.684857 -1755.920157 -1765.996069 -1625.757847
36833    gdb_36834               C(C#CC1CO1)C1CO1       7.07856    0.542080    0.532120   1.9553   80.07 -0.2508  0.0240  0.2748  2035.5910  0.134017 -421.742171 -421.733053 -421.732109 -421.778620  31.506 -1683.873338 -1693.261500 -1702.744416 -1570.605454
36834    gdb_36835               C(C#CC1CO1)N1CC1       3.78735    0.760830    0.696590   1.7875   81.80 -0.2402  0.0192  0.2594  1630.0173  0.146459 -401.852349 -401.843244 -401.842300 -401.888574  32.140 -1740.740086 -1751.024959 -1761.100871 -1620.594076
36835    gdb_36836            C(C1CC1)C12CC(C1)C2       4.06702    0.947480    0.910980   0.1830   90.12 -0.2664  0.0940  0.3604  1410.6743  0.207318 -351.095874 -351.087537 -351.086593 -351.129436  33.211 -2178.149000 -2193.359818 -2206.400710 -2023.468659
36836    gdb_36837            C(C1CC1)C12CC(C1)O2       4.12785    1.008530    0.965950   1.6962   82.90 -0.2299  0.0947  0.3246  1321.2965  0.182516 -387.010751 -387.002480 -387.001535 -387.044383  32.352 -1988.400318 -2001.874819 -2013.729092 -1846.878841
36837    gdb_36838            C(C1CC1)C12CN(C1)C2       4.20482    0.939970    0.902850   2.0012   86.00 -0.2221  0.0823  0.3044  1395.9835  0.195824 -367.119188 -367.110958 -367.110014 -367.152751  32.351 -2044.174573 -2058.563355 -2071.011251 -1895.872234
36838    gdb_36839            C(C1CO1)C12CC(C1)C2       4.16977    0.986610    0.946860   1.6799   83.35 -0.2631  0.0927  0.3559  1330.6016  0.183339 -387.018797 -387.010706 -387.009762 -387.052272  31.474 -1993.449256 -2007.036708 -2018.891608 -1851.829260
36839    gdb_36840            C(C1CO1)C12CC(C1)O2       4.33071    1.013610    0.970600   1.7770   76.01 -0.2343  0.0881  0.3223  1272.9880  0.158602 -422.933902 -422.925889 -422.924944 -422.967321  30.596 -1803.843646 -1815.702312 -1826.370592 -1675.303448
36840    gdb_36841            C(C1CO1)C12CN(C1)C2       4.29680    0.985350    0.943470   3.0782   79.30 -0.2251  0.0811  0.3062  1310.4924  0.171814 -403.041978 -403.033977 -403.033033 -403.075540  30.625 -1859.391371 -1872.146119 -1883.408023 -1724.203342
36841    gdb_36842            C(N1CC1)C12CC(C1)C2       4.16968    0.993540    0.954250   1.0422   87.30 -0.2312  0.0918  0.3230  1344.1483  0.195555 -367.128972 -367.120805 -367.119861 -367.162382  32.125 -2050.314121 -2064.742436 -2077.190332 -1901.915773
36842    gdb_36843            C(N1CC1)C12CC(C1)O2       4.24771    1.058080    1.012460   1.2803   80.05 -0.2320  0.0925  0.3246  1256.6253  0.170831 -403.043730 -403.035671 -403.034727 -403.076987  31.248 -1860.490766 -1873.209119 -1884.471023 -1725.111347
36843    gdb_36844            C(N1CC1)C12CN(C1)C2       4.31866    0.984330    0.944820   2.5207   83.19 -0.2226  0.0818  0.3043  1330.4085  0.184052 -383.152028 -383.143966 -383.143022 -383.185448  31.276 -1916.177798 -1929.782820 -1941.637720 -1774.163098
36844    gdb_36845              C1CC1OC12CC(C1)C2       4.19509    1.040560    0.999180   1.0220   83.25 -0.2421  0.0950  0.3370  1291.1656  0.183009 -387.018175 -387.010130 -387.009186 -387.051595  31.875 -1993.058945 -2006.675263 -2018.530163 -1851.404436
36845    gdb_36846              C1CC1OC12CN(C1)C2       4.33929    1.031040    0.989250   1.6945   79.46 -0.2404  0.0830  0.3234  1277.6094  0.171500 -403.043823 -403.035872 -403.034928 -403.077284  30.993 -1860.549125 -1873.335248 -1884.597152 -1725.297717
36846    gdb_36847              C(C1CC1)C12CC1CC2       4.19687    0.901990    0.854900   0.2415   89.82 -0.2413  0.0885  0.3298  1473.3976  0.206671 -351.115369 -351.106602 -351.105658 -351.149422  34.255 -2190.382288 -2205.323277 -2218.364169 -2036.010054
36847    gdb_36848              C(C1CC1)C12CC1CO2       4.24116    0.944070    0.891020   1.4412   82.90 -0.2288  0.0785  0.3073  1396.5169  0.182655 -387.033135 -387.024639 -387.023695 -387.066971  32.730 -2002.446480 -2015.779791 -2027.634691 -1861.053015
36848    gdb_36849              C(C1CC1)C12CC1OC2       4.38060    0.892750    0.845710   1.8782   82.13 -0.2279  0.0761  0.3040  1435.1622  0.182533 -387.028538 -387.020006 -387.019062 -387.062556  32.728 -1999.561821 -2012.872542 -2024.727442 -1858.282562
36849    gdb_36850              C(C1CC1)C12CCC1O2       4.24105    0.944350    0.864120   1.6759   82.72 -0.2442  0.0823  0.3264  1413.0450  0.182378 -387.042358 -387.033791 -387.032847 -387.076314  32.897 -2008.233995 -2021.522754 -2033.377654 -1866.915831
36850    gdb_36851              C(C1CO1)C12CC1CC2       4.06227    0.968410    0.880520   1.7506   83.11 -0.2443  0.0889  0.3331  1384.5305  0.182714 -387.039006 -387.030486 -387.029542 -387.072993  32.513 -2006.130585 -2019.448836 -2031.303736 -1864.831874
36851    gdb_36852              C(C1CO1)C12CC1CO2       4.39851    0.931240    0.876190   2.5054   75.29 -0.2366  0.0690  0.3056  1360.1987  0.158681 -422.955302 -422.947035 -422.946091 -422.989111  31.005 -1817.272339 -1828.971617 -1839.640525 -1688.976869
36852    gdb_36853              C(C1CO1)C12CC1OC2       4.19227    0.976060    0.886790   3.0936   75.46 -0.2299  0.0765  0.3064  1331.3730  0.158618 -422.952238 -422.943967 -422.943023 -422.986132  30.968 -1815.349652 -1827.046419 -1837.715327 -1687.107520
36853    gdb_36854              C(C1CO1)C12CCC1N2       4.43757    0.929840    0.890650   2.6057   79.62 -0.2455  0.0810  0.3265  1376.6756  0.171304 -403.081511 -403.073103 -403.072159 -403.115616  31.652 -1884.198684 -1896.698036 -1907.959940 -1749.351392
36854    gdb_36855              C(C1CO1)C12CCC1O2       4.41318    0.929160    0.853090   2.3821   75.21 -0.2516  0.0731  0.3247  1375.4271  0.158363 -422.964427 -422.956072 -422.955128 -422.998467  31.178 -1822.998359 -1834.642416 -1845.311324 -1694.847843
36855    gdb_36856              C(N1CC1)C12CC1CC2       3.59959    1.097290    1.029110   1.1914   85.91 -0.2185  0.0819  0.3004  1272.4601  0.195207 -367.144790 -367.136272 -367.135328 -367.178319  33.214 -2060.240059 -2074.448118 -2086.896014 -1911.916384
36856    gdb_36857              C(N1CC1)C12CC1CO2       3.76368    1.129240    0.994990   0.8224   79.74 -0.2298  0.0855  0.3153  1253.4156  0.170832 -403.066862 -403.058581 -403.057637 -403.100314  31.683 -1875.006305 -1887.585350 -1898.847254 -1739.749250
36857    gdb_36858              C(N1CC1)C12CC1OC2       4.46299    0.937930    0.885690   2.4783   79.50 -0.2306  0.0779  0.3084  1365.5489  0.170843 -403.062428 -403.054100 -403.053156 -403.096147  31.621 -1872.223930 -1884.773482 -1896.035386 -1737.134420
36858    gdb_36859              C(N1CC1)C12CCC1N2       3.64391    1.032770    0.986280   0.6656   82.91 -0.2338  0.0925  0.3263  1312.1314  0.183726 -383.194296 -383.185909 -383.184965 -383.227949  32.249 -1942.701348 -1956.102430 -1967.957330 -1800.832858
36859    gdb_36860              C(N1CC1)C12CCC1O2       3.76463    1.017070    0.971240   1.8860   79.25 -0.2401  0.0871  0.3272  1308.2570  0.170651 -403.075022 -403.066664 -403.065720 -403.108723  31.799 -1880.126778 -1892.657505 -1903.919409 -1745.025973
36860    gdb_36861                C1CC1OC12CC1CC2       4.38141    0.989060    0.924420   0.8094   83.20 -0.2350  0.0903  0.3253  1356.7218  0.182167 -387.032297 -387.023797 -387.022852 -387.066208  33.002 -2001.920627 -2015.251429 -2027.105701 -1860.574225
36861    gdb_36862                C1CC1OC12CC1OC2       4.63336    0.977290    0.906630   2.0809   75.62 -0.2330  0.0698  0.3028  1323.5626  0.158004 -422.943228 -422.934963 -422.934019 -422.977086  31.493 -1809.695795 -1821.396328 -1832.065236 -1681.431073
36862    gdb_36863               C1CC=C(C1)CC2CC2       4.22053    0.850110    0.755280   0.1777   92.88 -0.2237  0.0341  0.2578  1590.2340  0.207241 -351.162473 -351.153448 -351.152504 -351.197190  34.282 -2219.940472 -2234.719564 -2247.760456 -2065.984904
36863    gdb_36864                 C1CC1CC2=CCOC2       4.45313    0.858400    0.762250   1.8531   85.87 -0.2237  0.0228  0.2465  1530.3003  0.183033 -387.079446 -387.070582 -387.069638 -387.114153  32.693 -2031.507049 -2044.609437 -2056.464337 -1890.660144
36864    gdb_36865                 C1CC1CC2=NCCO2       4.36178    0.934750    0.834460   1.3082   80.67 -0.2384  0.0292  0.2676  1432.1392  0.172329 -403.157098 -403.148368 -403.147423 -403.192311  31.526 -1931.630207 -1943.927501 -1955.188777 -1797.478195
36865    gdb_36866               C(C1CN1)C1=NCCO1       4.33646    0.973270    0.867340   1.5721   77.15 -0.2430  0.0221  0.2652  1368.6485  0.161273 -419.197340 -419.188829 -419.187885 -419.232078  30.487 -1808.278253 -1819.823791 -1830.492699 -1680.205548
36866    gdb_36867               C(C1CO1)C1=CCCC1       4.09995    0.843210    0.809120   1.7505   85.63 -0.2272  0.0304  0.2576  1517.8221  0.183297 -387.084369 -387.075602 -387.074658 -387.119053  32.508 -2034.596276 -2047.759532 -2059.614432 -1893.734938
36867    gdb_36868               C(C1CO1)C1=CCOC1       4.41594    0.843330    0.802760   2.4347   78.62 -0.2275  0.0185  0.2460  1469.9233  0.159002 -423.000707 -422.992052 -422.991108 -423.035681  30.945 -1845.764385 -1857.220190 -1867.889098 -1718.199963
36868    gdb_36869               C(C1CO1)C1=NCCO1       4.93102    0.866290    0.793880   2.2235   73.52 -0.2442  0.0273  0.2715  1452.7046  0.148153 -439.078762 -439.070283 -439.069339 -439.113603  29.886 -1746.140429 -1756.817495 -1766.893407 -1624.869922
36869    gdb_36870               C1CC=C(C1)CN2CC2       4.43929    0.881450    0.779170   1.0288   89.89 -0.2266  0.0286  0.2552  1527.8167  0.195540 -367.194272 -367.185463 -367.184519 -367.228612  33.171 -2091.290459 -2105.315913 -2117.763809 -1943.475694
36870    gdb_36871                 C1CN1CC2=CCOC2       4.45552    0.864930    0.827460   2.6588   82.57 -0.2251  0.0188  0.2440  1459.3541  0.171237 -403.112683 -403.103989 -403.103044 -403.147323  31.619 -1903.759395 -1916.079279 -1927.340555 -1769.247820
36871    gdb_36872               C1COC(=N1)CN2CC2       4.44427    0.931240    0.882040   0.3848   77.48 -0.2349  0.0219  0.2568  1385.3538  0.160610 -419.187100 -419.178574 -419.177630 -419.221997  30.414 -1801.852560 -1813.388686 -1824.057594 -1673.879630
36872    gdb_36873                 C1CC1NC2=NCCO2       4.92517    0.924310    0.818350   1.3423   77.99 -0.2144  0.0643  0.2788  1427.5837  0.161118 -419.210684 -419.202112 -419.201168 -419.245125  31.158 -1816.651733 -1828.158993 -1838.827901 -1688.392658
36873    gdb_36874                 C1CC1OC1=NCCC1       4.81706    0.910290    0.820250   0.9166   81.52 -0.2392  0.0374  0.2766  1456.8701  0.172026 -403.153822 -403.145308 -403.144364 -403.188007  31.727 -1929.574487 -1942.007323 -1953.269227 -1794.777396
36874    gdb_36875                 C1CC1OC1=NCCN1       4.91492    0.932540    0.846610   1.6295   77.68 -0.2136  0.0608  0.2744  1406.1236  0.161030 -419.204036 -419.195699 -419.194755 -419.238039  31.036 -1812.480053 -1824.134778 -1834.803686 -1683.946129
36875    gdb_36876              C(C1C2CC1C2)N1CC1       4.41630    0.932390    0.907640   1.0006   87.20 -0.2299  0.0898  0.3197  1395.5439  0.195926 -367.121673 -367.113618 -367.112674 -367.155098  31.731 -2045.733933 -2060.232529 -2072.680425 -1897.344998
36876    gdb_36877              C(C1C2CC1O2)N1CC1       4.55156    0.922150    0.898610   2.6759   79.41 -0.2340  0.0804  0.3144  1362.6950  0.171158 -403.032875 -403.024883 -403.023939 -403.066394  30.787 -1853.679156 -1866.439552 -1877.701456 -1718.464144
36877    gdb_36878              C(C1C2CN1C2)N1CC1       4.49324    0.963700    0.933620   1.6606   83.92 -0.2260  0.0886  0.3146  1347.9158  0.184268 -383.146320 -383.138350 -383.137405 -383.179780  30.994 -1912.595976 -1926.258730 -1938.113002 -1770.606377
36878    gdb_36879              C(C1CC1)C1C2CC1C2       4.57333    0.842800    0.809190   0.0705   90.71 -0.2680  0.0962  0.3642  1534.2669  0.207611 -351.088577 -351.080310 -351.079365 -351.122273  32.833 -2173.570067 -2188.824811 -2201.865075 -2018.973812
36879    gdb_36880              C(C1CC1)C1C2CC1O2       4.73612    0.832560    0.798680   2.0072   82.93 -0.2323  0.0860  0.3183  1504.4659  0.182956 -387.000199 -386.992022 -386.991077 -387.033888  31.855 -1981.778844 -1995.312330 -2007.166603 -1840.293134
36880    gdb_36881              C(C1CO1)C1C2CC1C2       4.32202    0.939980    0.912620   1.6544   83.26 -0.2622  0.1007  0.3629  1371.7217  0.183659 -387.011620 -387.003628 -387.002684 -387.045143  31.064 -1988.945624 -2002.595200 -2014.450100 -1847.355748
36881    gdb_36882              C(C1CO1)C1C2CC1O2       4.39177    0.948220    0.918880   3.0571   75.43 -0.2337  0.0910  0.3246  1321.6405  0.159046 -422.923308 -422.915412 -422.914468 -422.956820  30.066 -1797.195816 -1809.127900 -1819.796808 -1668.713976
36882    gdb_36883              C(C1CO1)N1C2CC1C2       4.45898    0.977620    0.952480   1.5783   80.51 -0.2165  0.0969  0.3134  1314.3065  0.171331 -403.038826 -403.030923 -403.029979 -403.072168  30.608 -1857.413462 -1870.229706 -1881.491610 -1722.087381
36883    gdb_36884                C1CC1OC1C2CC1C2       4.45368    0.987920    0.965600   0.9686   83.38 -0.2400  0.0952  0.3352  1327.9340  0.183288 -387.012052 -387.004076 -387.003132 -387.045456  31.425 -1989.216708 -2002.876324 -2014.731224 -1847.552158
36884    gdb_36885                C1CC1OC1C2CC1O2       5.00521    0.912980    0.871320   1.7590   76.49 -0.2379  0.0785  0.3165  1376.1365  0.158524 -422.922899 -422.914969 -422.914025 -422.956424  30.468 -1796.939165 -1808.849913 -1819.518821 -1668.465482
36885    gdb_36886              C(C1C2CCC12)N1CC1       3.77775    0.980320    0.938880   1.0022   86.13 -0.2276  0.0817  0.3093  1366.9299  0.195540 -367.143440 -367.135051 -367.134107 -367.177065  32.670 -2059.392922 -2073.681929 -2086.129825 -1911.129488
36886    gdb_36887              C(C1C2COC12)N1CC1       3.81949    1.070230    1.003490   1.3097   78.79 -0.2271  0.0758  0.3029  1259.0284  0.171668 -403.060129 -403.052052 -403.051108 -403.093435  30.979 -1870.781287 -1883.488344 -1894.750248 -1735.432615
36887    gdb_36888              C(C1CC1)C1C2CCC12       4.22857    0.844270    0.821580   0.2654   89.75 -0.2447  0.0913  0.3360  1532.1120  0.207215 -351.110561 -351.101941 -351.100997 -351.144623  33.762 -2187.365225 -2202.398458 -2215.439350 -2032.998638
36888    gdb_36889              C(C1CC1)C1C2COC12       3.70433    1.024550    0.962130   1.6742   81.77 -0.2328  0.0796  0.3124  1321.7402  0.183240 -387.026316 -387.017991 -387.017046 -387.060113  32.108 -1998.167496 -2011.608111 -2023.462384 -1856.749558
36889    gdb_36890              C(C1CN1)N1C2CCC12       3.81832    1.011200    0.962750   2.3116   82.67 -0.2379  0.0654  0.3032  1321.9992  0.184018 -383.186690 -383.178440 -383.177496 -383.220273  31.908 -1937.928515 -1951.415566 -1963.270466 -1796.016099
36890    gdb_36891              C(C1CO1)C1C2CCC12       3.57069    1.051610    0.978120   1.5677   82.02 -0.2480  0.0927  0.3407  1301.5286  0.183339 -387.033541 -387.025235 -387.024291 -387.067142  31.984 -2002.701249 -2016.153787 -2028.008687 -1861.160319
36891    gdb_36892              C(C1CO1)C1C2COC12       4.76422    0.854060    0.831660   1.2670   75.61 -0.2371  0.0765  0.3136  1426.0474  0.159092 -422.949604 -422.941436 -422.940492 -422.983586  30.456 -1813.696793 -1825.458194 -1836.127102 -1685.509882
36892    gdb_36893              C(C1CO1)N1C2CCC12       3.73536    1.085260    1.013510   1.4322   79.02 -0.2357  0.0930  0.3288  1251.8681  0.171360 -403.070072 -403.061948 -403.061003 -403.103488  31.116 -1877.020609 -1889.698173 -1900.959449 -1741.740963
36893    gdb_36894                C1CC1OC1C2CCC12       3.65701    1.074970    1.031520   1.0416   82.36 -0.2333  0.0873  0.3206  1276.0251  0.182851 -387.029609 -387.021287 -387.020343 -387.063136  32.337 -2000.233883 -2013.676381 -2025.531281 -1858.646517
36894    gdb_36895                C1CC1OC1C2COC12       3.61011    1.199690    1.108030   1.5494   75.09 -0.2272  0.0722  0.2994  1166.6538  0.158940 -422.943677 -422.935724 -422.934780 -422.976627  30.604 -1809.977547 -1821.873863 -1832.542771 -1681.143047
36895    gdb_36896              C(C1CC1)C1CC2CC12       4.65740    0.813790    0.782440   0.2626   89.55 -0.2467  0.0919  0.3386  1569.0782  0.206962 -351.111796 -351.103151 -351.102207 -351.145723  33.913 -2188.140198 -2203.157744 -2216.198636 -2033.688898
36896    gdb_36897              C(C1CC1)C1CC2OC12       4.76500    0.826720    0.794260   1.7599   82.30 -0.2475  0.0911  0.3386  1508.0132  0.182672 -387.035342 -387.026910 -387.025966 -387.069171  32.417 -2003.831392 -2017.204864 -2029.059764 -1862.433534
36897    gdb_36898              C(C1CC1)C1OC2CC12       4.92640    0.846130    0.818280   1.4787   82.69 -0.2321  0.0871  0.3193  1488.3461  0.182713 -387.030907 -387.022508 -387.021564 -387.064664  32.479 -2001.048390 -2014.442569 -2026.297470 -1859.605351
36898    gdb_36899              C(C1CC2CC12)N1CC1       4.73610    0.854500    0.821240   1.0626   86.77 -0.2289  0.0895  0.3184  1492.6740  0.195299 -367.145655 -367.137212 -367.136268 -367.179359  32.787 -2060.782854 -2075.037976 -2087.485872 -1912.568993
36899    gdb_36900              C(C1CC2OC12)N1CC1       4.83317    0.870390    0.836790   1.9951   79.55 -0.2323  0.0903  0.3226  1430.2877  0.170945 -403.069180 -403.060951 -403.060007 -403.102773  31.309 -1876.460870 -1889.072546 -1900.334450 -1741.292294
36900    gdb_36901              C(C1CO1)C1CC2CC12       4.22833    0.915430    0.869940   1.6824   82.15 -0.2504  0.0918  0.3421  1408.1861  0.182999 -387.034969 -387.026587 -387.025643 -387.068736  32.171 -2003.597331 -2017.002179 -2028.857079 -1862.160568
36901    gdb_36902              C(C1CO1)C1CC2OC12       4.24517    0.946840    0.899760   2.1963   74.95 -0.2511  0.0915  0.3426  1335.2138  0.158735 -422.958486 -422.950327 -422.949383 -422.992147  30.651 -1819.270328 -1831.037377 -1841.706285 -1690.881986
36902    gdb_36903              C(C1CO1)C1OC2CC12       5.09677    0.840840    0.814290   2.6646   75.20 -0.2402  0.0775  0.3177  1441.4371  0.158778 -422.952819 -422.944656 -422.943712 -422.986581  30.719 -1815.714234 -1827.478773 -1838.147681 -1687.389271
36903    gdb_36904              C(C1OC2CC12)N1CC1       4.12616    0.999110    0.899050   1.9541   78.60 -0.2326  0.0753  0.3079  1337.1270  0.171021 -403.063050 -403.054855 -403.053911 -403.096625  31.381 -1872.614240 -1885.247252 -1896.509156 -1737.434369
36904    gdb_36905                C1CC1OC1CC2CC12       4.29504    0.959900    0.906500   1.0592   82.85 -0.2349  0.0835  0.3184  1376.6607  0.182604 -387.033115 -387.024723 -387.023779 -387.066979  32.508 -2002.433930 -2015.832502 -2027.687402 -1861.058035
36905    gdb_36906                C1CC1OC1CC2NC12       3.63673    1.168500    1.025820   2.2227   78.88 -0.2231  0.0784  0.3015  1224.6017  0.171246 -403.067281 -403.059063 -403.058119 -403.100784  31.796 -1875.269231 -1887.887809 -1899.149713 -1740.044179
36906    gdb_36907                C1CC1OC1CC2OC12       4.46732    0.959630    0.905000   2.6310   75.70 -0.2414  0.0779  0.3193  1337.6442  0.158192 -422.951635 -422.943459 -422.942515 -422.985386  31.034 -1814.971264 -1826.727645 -1837.396553 -1686.639398
36907    gdb_36908                C1CC1OC1CN2CC12       4.97483    0.892900    0.859180   1.5673   79.45 -0.2337  0.0785  0.3122  1411.8712  0.171094 -403.069834 -403.061583 -403.060639 -403.103548  31.519 -1876.871261 -1889.469132 -1900.731036 -1741.778614
36908    gdb_36909               C(C1CC1)C1CC=CC1       4.59265    0.798770    0.744880   0.1015   90.80 -0.2335  0.0314  0.2648  1609.4410  0.207271 -351.157174 -351.148338 -351.147394 -351.191474  34.057 -2216.615302 -2231.512993 -2244.553885 -2062.398062
36909    gdb_36910               C(C1CC1)C1CN=CO1       4.31744    0.938700    0.835760   1.8610   78.94 -0.2441  0.0264  0.2705  1407.9435  0.172433 -403.151372 -403.142928 -403.141984 -403.185703  31.241 -1928.037090 -1940.513852 -1951.775756 -1793.331616
36910    gdb_36911               C(C1CC=CC1)N1CC1       4.29743    0.881310    0.833000   1.0609   87.95 -0.2274  0.0339  0.2613  1474.1242  0.195638 -367.191731 -367.183131 -367.182187 -367.225757  32.871 -2089.695959 -2103.852562 -2116.300458 -1941.684156
36911    gdb_36912               C(C1CN=CO1)N1CC1       4.49403    0.977310    0.866370   1.5976   76.10 -0.2389  0.0238  0.2628  1345.0052  0.160669 -419.185296 -419.177058 -419.176114 -419.219246  30.201 -1800.720534 -1812.437382 -1823.106290 -1672.153353
36912    gdb_36913               C(C1CO1)C1CC=CC1       4.38251    0.894230    0.783740   1.7049   83.71 -0.2331  0.0315  0.2646  1476.8668  0.183291 -387.080392 -387.071800 -387.070856 -387.114574  32.330 -2032.100673 -2045.373743 -2057.228643 -1890.924325
36913    gdb_36914               C(C1CO1)C1CN=CO1       5.10819    0.859490    0.807110   1.8898   72.31 -0.2495  0.0220  0.2715  1416.6584  0.148477 -439.074513 -439.066301 -439.065356 -439.108797  29.505 -1743.474143 -1754.318754 -1764.394038 -1621.854114
36914    gdb_36915                 C1CC1OC1CC=CC1       3.89031    0.987780    0.891890   1.0061   84.21 -0.2327  0.0308  0.2635  1382.0053  0.182743 -387.075724 -387.067170 -387.066225 -387.109920  32.745 -2029.171461 -2042.468376 -2054.322649 -1888.003899
36915    gdb_36916                 C1CC1OC1CN=CO1       4.36327    1.032490    0.926100   2.2341   72.49 -0.2558  0.0219  0.2778  1282.2521  0.148199 -439.077061 -439.068994 -439.068050 -439.110930  29.772 -1745.073036 -1756.008635 -1766.084547 -1623.192591
36916    gdb_36917               C(C1CC1)C1CCC=C1       4.28489    0.855180    0.756060   0.2175   91.75 -0.2321  0.0301  0.2622  1577.0035  0.207218 -351.157091 -351.148194 -351.147250 -351.191535  34.130 -2216.563218 -2231.422632 -2244.463524 -2062.436340
36917    gdb_36918               C(C1CC1)C1COC=N1       4.44651    0.900310    0.803210   1.3950   79.54 -0.2447  0.0236  0.2683  1446.4388  0.172497 -403.148488 -403.140017 -403.139073 -403.182860  31.251 -1926.227354 -1938.687173 -1949.949077 -1791.547608
36918    gdb_36919               C(C1CC1)C1OCC=C1       4.72819    0.842750    0.788920   1.3827   85.29 -0.2282  0.0184  0.2465  1519.1034  0.182985 -387.079388 -387.070702 -387.069758 -387.113717  32.618 -2031.470654 -2044.684738 -2056.539638 -1890.386550
36919    gdb_36920               C(C1CCC=C1)N1CC1       4.39668    0.893870    0.787190   0.9434   88.77 -0.2300  0.0281  0.2581  1505.7182  0.195609 -367.190849 -367.182156 -367.181211 -367.225048  33.007 -2089.142496 -2103.240741 -2115.688009 -1941.239252
36920    gdb_36921               C(C1CO1)C1CCC=C1       4.80815    0.804100    0.750710   1.6033   85.01 -0.2371  0.0258  0.2629  1563.6796  0.183427 -387.079927 -387.071300 -387.070356 -387.114236  32.331 -2031.808881 -2045.059989 -2056.914889 -1890.712227
36921    gdb_36922               C(C1CO1)C1COC=N1       5.19245    0.832810    0.782150   2.1041   72.78 -0.2504  0.0189  0.2693  1447.6599  0.148595 -439.072525 -439.064291 -439.063347 -439.106817  29.495 -1742.226655 -1753.057461 -1763.133373 -1620.611646
36922    gdb_36923               C(C1CO1)C1OCC=C1       4.90635    0.836900    0.782110   2.6571   77.65 -0.2366  0.0119  0.2486  1474.1376  0.159086 -423.001572 -422.993133 -422.992189 -423.035806  30.863 -1846.307181 -1857.898527 -1868.567435 -1718.278402
36923    gdb_36924               C(C1COC=N1)N1CC1       4.61704    0.940270    0.834930   1.4633   76.69 -0.2315  0.0210  0.2524  1378.6845  0.160755 -419.182643 -419.174380 -419.173436 -419.216627  30.200 -1799.055753 -1810.756913 -1821.425821 -1670.509907
36924    gdb_36925               C(C1OCC=C1)N1CC1       4.39766    0.941590    0.834660   1.8949   81.65 -0.2290  0.0162  0.2452  1409.7071  0.171396 -403.111605 -403.103139 -403.102195 -403.145631  31.495 -1903.082940 -1915.545896 -1926.807800 -1768.186075
36925    gdb_36926                 C1CC1OC1CCC=C1       4.44820    0.923760    0.815200   0.9871   85.53 -0.2338  0.0216  0.2554  1461.4636  0.182939 -387.076239 -387.067603 -387.066659 -387.110590  32.734 -2029.494628 -2042.740088 -2054.594988 -1888.424330
36926    gdb_36927                 C1CC1OC1OCC=C1       4.82489    0.926580    0.870350   0.9772   78.20 -0.2495  0.0094  0.2588  1385.0414  0.159109 -423.005453 -422.997158 -422.996214 -423.039337  31.019 -1848.742543 -1860.424250 -1871.093159 -1720.494136
36927    gdb_36928                C1CCC(C1)CC2CC2       4.19757    0.766510    0.719270   0.1045   92.79 -0.2694  0.0832  0.3526  1707.7150  0.230982 -352.364478 -352.354963 -352.354019 -352.401159  35.716 -2346.357807 -2362.606526 -2376.833410 -2180.263705
36928    gdb_36929                C(C1CC1)C1CCCO1       4.19811    0.881970    0.776280   1.5603   86.14 -0.2362  0.0876  0.3238  1547.3749  0.207014 -388.288143 -388.278972 -388.278027 -388.323630  34.119 -2162.123675 -2176.810523 -2189.850788 -2008.395265
36929    gdb_36930                C(C1CC1)C1CCOC1       4.27222    0.830890    0.735330   1.7297   85.51 -0.2372  0.0857  0.3229  1596.0617  0.207080 -388.283469 -388.274238 -388.273293 -388.318882  34.073 -2159.190698 -2173.839896 -2186.880160 -2005.415853
36930    gdb_36931                C(C1CC1)C1COCO1       4.36638    0.884960    0.788190   1.2367   78.38 -0.2487  0.0907  0.3395  1483.5077  0.183356 -424.209952 -424.201102 -424.200158 -424.245065  32.336 -1976.724886 -1989.835432 -2001.690332 -1835.876726
36931    gdb_36932                  C1CC1CC2OCCO2       4.71206    0.824770    0.774040   1.0596   79.41 -0.2501  0.0914  0.3415  1546.2194  0.183213 -424.214781 -424.205843 -424.204899 -424.250127  32.422 -1979.755127 -1992.810452 -2004.665352 -1839.053176
36932    gdb_36933                C1CCC(C1)CN2CC2       4.34581    0.802290    0.747890   0.9972   90.02 -0.2290  0.0848  0.3138  1631.6093  0.219373 -368.398632 -368.389433 -368.388488 -368.433871  34.588 -2219.185579 -2234.743409 -2248.376670 -2058.563982
36933    gdb_36934                C(C1CCCO1)N1CC1       4.33777    0.915710    0.801680   1.4561   83.11 -0.2270  0.0848  0.3119  1485.7762  0.195695 -404.321934 -404.313042 -404.312098 -404.356772  32.911 -2034.723660 -2048.696403 -2061.144299 -1886.965371
36934    gdb_36935                C(C1CCOC1)N1CC1       3.87559    0.935160    0.843350   0.9785   82.37 -0.2319  0.0847  0.3166  1442.7907  0.195856 -404.316238 -404.307419 -404.306474 -404.351235  32.740 -2031.149369 -2045.167920 -2057.615189 -1883.490854
36935    gdb_36936                C(C1CO1)C1CCCC1       4.17427    0.847130    0.746480   1.6424   85.71 -0.2617  0.0838  0.3455  1580.0156  0.207003 -388.287795 -388.278597 -388.277652 -388.323296  34.003 -2161.905302 -2176.575207 -2189.615472 -2008.185677
36936    gdb_36937                C(C1CO1)C1CCCO1       4.61472    0.817550    0.761300   1.8965   79.23 -0.2505  0.0811  0.3316  1552.3906  0.183275 -424.211848 -424.202896 -424.201952 -424.247408  32.318 -1977.914643 -1990.961183 -2002.816083 -1837.346980
36937    gdb_36938                C(C1CO1)C1CCOC1       4.57739    0.790280    0.741030   2.3856   78.83 -0.2408  0.0824  0.3232  1570.9231  0.183141 -424.206151 -424.197148 -424.196203 -424.241649  32.320 -1974.339724 -1987.354261 -1999.208533 -1833.733155
36938    gdb_36939                C(C1CO1)C1COCO1       5.00357    0.812820    0.766280   2.3316   71.80 -0.2554  0.0863  0.3417  1494.6151  0.159386 -460.133289 -460.124631 -460.123687 -460.168886  30.601 -1792.284931 -1803.738225 -1814.407133 -1664.855423
36939    gdb_36940                C(C1CO1)C1OCCO1       4.92013    0.818020    0.765850   2.9614   71.98 -0.2582  0.0851  0.3433  1501.1312  0.159263 -460.136396 -460.127714 -460.126770 -460.171553  30.692 -1794.234601 -1805.672835 -1816.341743 -1666.528990
36940    gdb_36941                C(C1COCO1)N1CC1       4.53491    0.918180    0.811130   0.8703   75.85 -0.2354  0.0930  0.3284  1426.7893  0.171720 -440.244038 -440.235394 -440.234450 -440.278777  31.215 -1849.509986 -1861.860619 -1873.122523 -1714.804512
36941    gdb_36942                  C1CN1CC2OCCO2       3.24949    1.171070    1.101590   0.9273   75.20 -0.2316  0.0916  0.3233  1203.3699  0.171736 -440.246070 -440.237583 -440.236639 -440.280110  31.183 -1850.785085 -1863.234236 -1874.496140 -1715.640981
36942    gdb_36943                C1CCC(C1)OC2CC2       3.97322    0.896360    0.856410   0.9540   86.17 -0.2395  0.0842  0.3237  1487.3497  0.206776 -388.284569 -388.275496 -388.274552 -388.320188  34.231 -2159.880958 -2174.629302 -2187.670194 -2006.235379
36943    gdb_36944                  C1CC1OC1CCCO1       4.41484    0.912080    0.863080   0.7471   79.21 -0.2499  0.0889  0.3388  1435.7441  0.183511 -424.217319 -424.208671 -424.207726 -424.251754  32.372 -1981.347745 -1994.585047 -2006.439320 -1840.074134
36944    gdb_36945                  C1CC1OC1CCOC1       4.10524    0.919100    0.825190   1.3215   78.92 -0.2387  0.0754  0.3140  1447.6353  0.182956 -424.201077 -424.192262 -424.191318 -424.236607  32.594 -1971.155744 -1984.288252 -1996.143152 -1830.569255
36945    gdb_36946                C1CC(C1)CC2CCC2       4.58739    0.720500    0.703330   0.0536   93.56 -0.2732  0.0842  0.3574  1757.4342  0.230304 -352.340096 -352.330770 -352.329826 -352.375233  35.547 -2331.057883 -2347.425200 -2361.652084 -2163.994907
36946    gdb_36947                C(C1CCC1)C1CCO1       4.33255    0.845010    0.752580   1.6310   86.39 -0.2403  0.0862  0.3264  1585.0342  0.206598 -388.263711 -388.254598 -388.253654 -388.298794  33.803 -2146.792375 -2161.515619 -2174.556511 -1992.810452
36947    gdb_36948                C1CC(C1)CC2COC2       4.80619    0.715150    0.705340   1.9547   85.75 -0.2412  0.0756  0.3168  1700.5240  0.206705 -388.258062 -388.248897 -388.247953 -388.293512  33.649 -2143.247577 -2157.938190 -2170.979082 -1989.495949
36948    gdb_36949                C(C1CCO1)C1CCO1       4.91689    0.781960    0.775000   2.1563   79.43 -0.2390  0.0759  0.3149  1568.8189  0.182883 -424.187278 -424.178307 -424.177362 -424.222630  32.085 -1962.496747 -1975.531364 -1987.385636 -1821.798562
36949    gdb_36950                C(C1COC1)C1CCO1       4.34521    0.863080    0.771740   3.3884   78.51 -0.2355  0.0731  0.3086  1505.7812  0.182964 -424.182200 -424.173228 -424.172284 -424.217623  31.943 -1959.310256 -1972.344246 -1984.199146 -1818.656624
36950    gdb_36951                C1C(CO1)CC2COC2       5.03853    0.710440    0.706940   0.0153   78.04 -0.2466  0.0667  0.3133  1643.1972  0.182952 -424.175562 -424.166484 -424.165540 -424.211808  31.794 -1955.144852 -1968.112325 -1979.967225 -1815.007659
36951    gdb_36952                C1CC(C1)OC2CCC2       4.67430    0.831910    0.744720   0.9036   86.98 -0.2391  0.0780  0.3171  1602.2565  0.206343 -388.265068 -388.256094 -388.255150 -388.299885  34.077 -2147.643905 -2162.454372 -2175.495264 -1993.495064
36952    gdb_36953                C1CC(C1)OC2COC2       4.81966    0.826940    0.745070   2.2134   79.32 -0.2453  0.0690  0.3143  1551.0275  0.182435 -424.180950 -424.172093 -424.171149 -424.216071  32.325 -1958.525870 -1971.632023 -1983.486923 -1817.682730
36953    gdb_36954                C1C(CO1)NC2COC2       4.90269    0.779990    0.708950   0.8609   75.33 -0.2304  0.0605  0.2909  1574.1099  0.171312 -440.217232 -440.208388 -440.207444 -440.252389  31.552 -1832.688980 -1844.914111 -1856.176015 -1698.245804
36954    gdb_36955                C1C(CO1)OC2COC2       5.37408    0.759120    0.757240   1.0593   71.88 -0.2521  0.0564  0.3085  1530.7498  0.158606 -460.095942 -460.087197 -460.086253 -460.131337  30.503 -1768.849352 -1780.248053 -1790.916961 -1641.293088
36955    gdb_36956                 C1CC1CN=C2CCO2       5.85404    0.702010    0.659190   2.1703   84.30 -0.2448  0.0305  0.2753  1739.7418  0.171157 -403.127186 -403.118242 -403.117298 -403.162916  32.400 -1912.860158 -1925.023164 -1936.285069 -1779.032568
36956    gdb_36957               C(N=C1CCO1)C1CN1       3.81218    0.986890    0.870300   2.6787   78.38 -0.2352  0.0205  0.2557  1373.6464  0.160460 -419.168500 -419.159935 -419.158991 -419.202725  31.202 -1790.180893 -1801.692546 -1812.361454 -1661.786277
36957    gdb_36958               C(N=C1CCO1)C1CO1       4.65055    0.790680    0.761970   2.0146   76.30 -0.2470  0.0268  0.2739  1539.1358  0.147227 -439.049937 -439.041307 -439.040363 -439.085054  30.633 -1728.052482 -1738.634794 -1748.710706 -1606.955168
36958    gdb_36959                 C1CC1N=COC2CC2       5.10868    0.680360    0.644110   2.8417   84.44 -0.2325  0.0204  0.2529  1792.4991  0.169613 -403.105538 -403.096320 -403.095376 -403.140987  33.730 -1899.275843 -1911.266912 -1922.528816 -1765.271923
36959    gdb_36960                  C1CC1CCCC2CC2       6.14338    0.512750    0.507090   0.0759   94.13 -0.2643  0.0944  0.3587  2282.2563  0.228966 -352.335155 -352.325055 -352.324111 -352.371510  37.628 -2327.957361 -2343.838986 -2358.065870 -2161.658691
36960    gdb_36961                C(CC1CC1)CC1CO1       5.48948    0.543990    0.521090   1.7144   87.09 -0.2616  0.0944  0.3560  2157.0523  0.205094 -388.258066 -388.248223 -388.247278 -388.294354  35.853 -2143.250087 -2157.515249 -2170.555514 -1990.024312
36961    gdb_36962                  C1CC1CCCN2CC2       6.36290    0.529480    0.523820   1.0564   91.21 -0.2293  0.0916  0.3209  2195.2833  0.217310 -368.368794 -368.358902 -368.357957 -368.404921  36.516 -2200.461965 -2215.584932 -2229.218192 -2040.397597
36962    gdb_36963                  C1CC1CCOC2CC2       6.49772    0.554650    0.548010   0.9995   87.56 -0.2419  0.0945  0.3365  2106.9715  0.204815 -388.252388 -388.242535 -388.241591 -388.288679  36.121 -2139.687091 -2153.945978 -2166.986870 -1986.463198
36963    gdb_36964                C(CC1CO1)CC1CO1       6.63797    0.527130    0.519480   2.3009   80.22 -0.2630  0.0935  0.3565  2119.3681  0.181138 -424.180993 -424.171376 -424.170432 -424.217245  34.101 -1958.552853 -1971.182099 -1983.036999 -1818.419426
36964    gdb_36965                C(CC1CO1)CN1CC1       5.74455    0.562110    0.538180   1.7868   84.11 -0.2316  0.0916  0.3232  2071.1101  0.193460 -404.291684 -404.282069 -404.281124 -404.327592  34.728 -2015.741513 -2029.260567 -2041.707836 -1868.654659
36965    gdb_36966                C(CC1CO1)OC1CC1       5.74468    0.588780    0.565760   1.1308   80.48 -0.2456  0.0932  0.3387  1984.6781  0.180863 -424.174901 -424.165294 -424.164350 -424.211139  34.369 -1954.730068 -1967.365589 -1979.220489 -1814.587856
36966    gdb_36967                  C1CN1CCCN2CC2       6.58863    0.547720    0.541670   1.1923   88.29 -0.2302  0.0900  0.3201  2108.3796  0.205584 -384.402327 -384.392629 -384.391684 -384.438242  35.422 -2072.900053 -2087.255576 -2100.295841 -1919.080027
36967    gdb_36968                  C1CC1OCCN2CC2       6.76242    0.571780    0.566550   0.8431   84.54 -0.2332  0.0926  0.3258  2026.7440  0.193152 -404.285087 -404.275444 -404.274500 -404.320998  35.030 -2011.601836 -2025.103320 -2037.551216 -1864.516864
36968    gdb_36969                  C1CC1COCC2CC2       6.08551    0.573780    0.562650   0.7355   88.00 -0.2470  0.0918  0.3389  2065.7214  0.205017 -388.252401 -388.242538 -388.241594 -388.288755  35.905 -2139.695248 -2153.947860 -2166.988752 -1986.510889
36969    gdb_36970                C(OCC1CN1)C1CC1       5.50905    0.603380    0.572300   2.3783   84.46 -0.2436  0.0783  0.3218  1987.3838  0.193943 -404.291707 -404.282036 -404.281091 -404.327999  34.834 -2015.755946 -2029.239859 -2041.687128 -1868.910055
36970    gdb_36971                C(OCC1CN1)C1CN1       6.35138    0.582760    0.570350   3.8034   81.24 -0.2456  0.0697  0.3153  1980.4708  0.182730 -420.330793 -420.321284 -420.320340 -420.366976  33.825 -1891.678591 -1904.374981 -1916.229881 -1751.141676
36971    gdb_36972                C(OCC1CO1)C1CC1       5.76061    0.593730    0.565020   2.2993   80.99 -0.2548  0.0840  0.3388  1987.4858  0.180978 -424.173117 -424.163500 -424.162556 -424.209405  34.180 -1953.610592 -1966.239838 -1978.094738 -1813.499755
36972    gdb_36973                C(OCC1CO1)C1CN1       6.71101    0.572040    0.563160   3.6355   77.64 -0.2466  0.0728  0.3195  1980.8171  0.169828 -440.212160 -440.202718 -440.201774 -440.248320  33.141 -1829.506255 -1841.356135 -1852.618039 -1695.692470
36973    gdb_36974                C(OCC1CO1)C1CO1       7.07073    0.563210    0.556900   2.8629   74.04 -0.2620  0.0749  0.3369  1977.5700  0.156966 -460.093652 -460.084300 -460.083356 -460.129679  32.440 -1767.412356 -1778.430159 -1789.099068 -1640.252678
36974    gdb_36975                C1CC(C1)CCC2CC2       4.83753    0.621580    0.605570   0.1559   93.65 -0.2667  0.0898  0.3566  1973.0132  0.229719 -352.337580 -352.327891 -352.326947 -352.373258  36.564 -2329.479070 -2345.618602 -2359.845486 -2162.755577
36975    gdb_36976                C(CC1CCC1)C1CO1       5.75202    0.610650    0.577940   1.6787   86.98 -0.2617  0.0895  0.3512  1960.9747  0.205751 -388.260598 -388.251139 -388.250195 -388.296234  34.818 -2144.838940 -2159.345065 -2172.385957 -1991.204029
36976    gdb_36977                C(CC1CCO1)C1CC1       5.52890    0.635130    0.600240   1.5782   86.83 -0.2406  0.0896  0.3302  1917.8895  0.205910 -388.261494 -388.251965 -388.251021 -388.297310  34.854 -2145.401188 -2159.863388 -2172.904280 -1991.879228
36977    gdb_36978                C(CC1CCO1)C1CO1       4.74567    0.677330    0.661480   2.0004   79.65 -0.2435  0.0873  0.3308  1760.9848  0.182023 -424.184295 -424.175028 -424.174084 -424.220043  33.070 -1960.624888 -1973.473762 -1985.328662 -1820.175196
36978    gdb_36979                  C1CC1CCC2COC2       4.77182    0.630410    0.617700   2.0043   85.84 -0.2414  0.0803  0.3217  1889.6126  0.206055 -388.255576 -388.246042 -388.245098 -388.291645  34.669 -2141.687589 -2156.146652 -2169.187544 -1988.324390
36979    gdb_36980                C(CC1COC1)C1CO1       5.89285    0.613110    0.583060   1.9760   79.14 -0.2442  0.0777  0.3219  1887.9198  0.182014 -424.178387 -424.169048 -424.168104 -424.214517  32.965 -1956.917564 -1969.721258 -1981.576158 -1816.707581
36980    gdb_36981                C1CC(C1)CCN2CC2       5.00893    0.644150    0.627220   0.9990   90.70 -0.2292  0.0879  0.3172  1891.1785  0.217924 -368.371308 -368.361788 -368.360844 -368.406863  35.515 -2202.039523 -2217.395923 -2231.029811 -2041.616219
36981    gdb_36982                C(CN1CC1)C1CCO1       5.64568    0.662490    0.623900   1.8372   83.90 -0.2297  0.0866  0.3163  1832.8028  0.194220 -404.294984 -404.285664 -404.284719 -404.330575  33.742 -2017.812293 -2031.516462 -2043.963730 -1870.526518
36982    gdb_36983                  C1CN1CCC2COC2       5.00975    0.649340    0.636270   1.6585   82.97 -0.2354  0.0779  0.3133  1816.9993  0.194356 -404.289099 -404.279757 -404.278812 -404.325009  33.577 -2014.119402 -2027.809766 -2040.257035 -1867.033803
36983    gdb_36984                C1CC(C1)COC2CC2       4.86283    0.692760    0.668540   0.8839   87.18 -0.2424  0.0921  0.3345  1791.0051  0.205487 -388.254942 -388.245486 -388.244542 -388.290655  35.068 -2141.289749 -2155.797757 -2168.838649 -1987.703156
36984    gdb_36985                C(OC1CC1)C1CCO1       5.74592    0.687350    0.648430   1.2217   79.76 -0.2455  0.0774  0.3228  1765.2490  0.181730 -424.176467 -424.167173 -424.166229 -424.212346  33.338 -1955.712747 -1968.544679 -1980.399579 -1815.345259
36985    gdb_36986                  C1CC1OCC2COC2       4.68661    0.717750    0.697340   1.9853   79.43 -0.2444  0.0859  0.3303  1686.0102  0.181819 -424.172836 -424.163555 -424.162611 -424.208817  33.172 -1953.434262 -1966.274351 -1978.129251 -1813.130780
36986    gdb_36987                C1CC(C1)OCC2CC2       5.09756    0.673970    0.659960   0.8371   87.35 -0.2424  0.0875  0.3299  1819.6808  0.205691 -388.258928 -388.249500 -388.248556 -388.294556  34.993 -2143.791000 -2158.316578 -2171.357470 -1990.151069
36987    gdb_36988                C(OC1CCC1)C1CN1       5.84377    0.669260    0.630710   2.4624   84.15 -0.2435  0.0781  0.3216  1822.1179  0.194595 -404.298155 -404.288909 -404.287964 -404.333591  33.939 -2019.802124 -2033.552729 -2045.999997 -1872.419085
36988    gdb_36989                C(OC1CCC1)C1CO1       6.08207    0.658810    0.622080   2.4381   80.57 -0.2495  0.0816  0.3311  1820.0152  0.181649 -424.179490 -424.170307 -424.169362 -424.214982  33.270 -1957.609707 -1970.511292 -1982.365564 -1816.999373
36989    gdb_36990                  C1CC1COC2COC2       5.09941    0.677070    0.667550   2.2704   79.76 -0.2456  0.0726  0.3182  1752.4612  0.181793 -424.174770 -424.165470 -424.164526 -424.210700  33.219 -1954.647864 -1967.476031 -1979.330931 -1814.312379
36990    gdb_36991                C(OC1COC1)C1CN1       6.00768    0.668500    0.633110   2.8074   76.55 -0.2487  0.0640  0.3126  1760.6182  0.170710 -440.213563 -440.204450 -440.203505 -440.249279  32.149 -1830.386650 -1842.442980 -1853.704257 -1696.294251
36991    gdb_36992                C(OC1COC1)C1CO1       6.26906    0.658490    0.624630   2.7005   72.96 -0.2496  0.0654  0.3150  1757.3042  0.157797 -460.094887 -460.085842 -460.084898 -460.130631  31.468 -1768.187330 -1779.397778 -1790.066686 -1640.850066
36992    gdb_36993           C1=C2C3C4C1C1C2C3N41       3.07342    2.707610    2.468570   1.0480   76.08 -0.1860 -0.0825  0.1035   689.0248  0.126135 -363.408410 -363.403115 -363.402171 -363.437618  23.509 -1599.182841 -1610.082045 -1618.971965 -1488.260585
36993    gdb_36994           C1=C2C3C4C1C1C4C3C21       2.98857    2.663210    2.421260   1.8759   80.19 -0.1830 -0.0680  0.1150   712.5044  0.137517 -347.369088 -347.363650 -347.362706 -347.398368  24.578 -1723.112104 -1734.810754 -1744.293670 -1605.857654
36994    gdb_36995           C1=C2C3C4C1C1C4N3C21       3.03106    2.760780    2.465410   3.3957   73.98 -0.2058 -0.0608  0.1450   689.3159  0.126400 -363.414711 -363.409418 -363.408474 -363.443870  23.536 -1603.136775 -1614.037234 -1622.927154 -1492.183772
36995    gdb_36996           C1=C2C3C4C1N1C4C3C21       3.03749    2.780870    2.477700   2.4615   73.70 -0.2100 -0.0535  0.1565   686.4518  0.126623 -363.425183 -363.419977 -363.419033 -363.454233  23.358 -1609.708050 -1620.663102 -1629.553022 -1498.686647
36996    gdb_36997           C1=C2C3C4C2C2C1C2N34       3.03012    2.332570    1.677570   2.0757   77.76 -0.2144 -0.0246  0.1898   811.9645  0.127861 -363.574647 -363.568825 -363.567881 -363.604429  24.824 -1703.498055 -1714.066561 -1722.956481 -1592.935989
36997    gdb_36998           C1=C2C3C4C3C2N2C1C42       3.37248    2.464110    2.155890   1.9145   75.71 -0.2080 -0.0351  0.1729   721.6077  0.127427 -363.503502 -363.498308 -363.497363 -363.532525  23.757 -1658.853927 -1669.816509 -1678.705802 -1547.815582
36998    gdb_36999           C1=C2C3C4C3N3C1C3C24       2.94336    2.410770    1.689910   1.2245   77.92 -0.2117 -0.0251  0.1865   808.5747  0.127906 -363.574843 -363.569021 -363.568077 -363.604614  24.809 -1703.621047 -1714.189553 -1723.079473 -1593.052078
36999    gdb_37000           C1=C2C3C4C5C1C5C2C34       3.28217    2.401120    2.120140   1.3583   79.59 -0.1948 -0.0223  0.1725   746.4796  0.139017 -347.462171 -347.456810 -347.455866 -347.491277  24.855 -1781.522524 -1793.269492 -1802.752408 -1664.158888
37000    gdb_37001           C1=C2C3C4C5C1C5C2N34       3.35693    2.448080    2.157850   2.1827   74.99 -0.2120 -0.0374  0.1746   722.3580  0.127675 -363.503750 -363.498564 -363.497619 -363.532784  23.654 -1659.009549 -1669.977152 -1678.866444 -1547.978107
37001    gdb_37002           N1=C2C3C4C1C4C1C3N21       3.37960    2.495000    2.225940   3.8270   70.69 -0.2110 -0.0464  0.1646   699.0885  0.114900 -379.558782 -379.553435 -379.552491 -379.587973  23.605 -1544.938453 -1554.915846 -1563.212770 -1440.382904
37002    gdb_37003            C1=CC23C=CC4C2C1C34       4.02177    1.991020    1.578760   0.1046   80.17 -0.2156 -0.0047  0.2109   843.4035  0.138476 -347.480200 -347.474535 -347.473590 -347.509641  25.705 -1792.835884 -1804.392089 -1813.874378 -1675.682463
37003    gdb_37004            C1=CC23C=CC4C2C1N34       4.11359    2.045000    1.621090   1.5831   75.87 -0.2107 -0.0193  0.1914   815.7195  0.126760 -363.513792 -363.508218 -363.507274 -363.543172  24.999 -1665.310995 -1676.035123 -1684.925043 -1554.496670
37004    gdb_37005              C1CC2(C1)CC23CCC3       3.53113    1.084570    1.029720   0.0566   90.66 -0.2441  0.0886  0.3327  1310.8952  0.206444 -351.120546 -351.111781 -351.110836 -351.154485  34.086 -2193.630902 -2208.573146 -2221.613411 -2039.187132
37005    gdb_37006              C1C2(CCC2)C11CCO1       3.12982    1.200230    1.187110   1.5452   83.45 -0.2191  0.0775  0.2966  1190.4580  0.182556 -387.043056 -387.034561 -387.033617 -387.076666  32.510 -2008.671997 -2022.005935 -2033.860835 -1867.136714
37006    gdb_37007              C1CC2(C1)CC23COC3       3.13424    1.144390    1.141780   1.9419   82.93 -0.2394  0.0708  0.3101  1214.4229  0.182726 -387.037860 -387.029412 -387.028468 -387.071413  32.261 -2005.411460 -2018.774892 -2030.629792 -1863.840409
37007    gdb_37008              C1C2(CCO2)C11CCO1       3.36184    1.202010    1.184430   0.4477   76.25 -0.2110  0.0542  0.2651  1151.1884  0.158617 -422.963493 -422.955196 -422.954251 -422.997034  30.957 -1822.412265 -1834.092718 -1844.760998 -1693.948623
37008    gdb_37009              C1C2(COC2)C11CCO1       3.35227    1.163630    1.147780   2.5592   76.04 -0.2281  0.0661  0.2943  1167.4473  0.158921 -422.959181 -422.950973 -422.950029 -422.992541  30.637 -1819.706447 -1831.442747 -1842.111655 -1691.129225
37009    gdb_37010              C1C2(C13COC3)COC2       3.40191    1.103510    1.093160   1.8809   75.62 -0.2476  0.0512  0.2988  1196.0833  0.158878 -422.954062 -422.945827 -422.944882 -422.987520  30.488 -1816.494228 -1828.213586 -1838.881867 -1687.978502
37010    gdb_37011            C1CC2(C1)C3(N2)COC3       3.31497    1.135170    1.118820   2.1227   79.47 -0.2394  0.0628  0.3023  1205.3204  0.171295 -403.084843 -403.076584 -403.075639 -403.118095  31.526 -1886.289544 -1898.882395 -1910.143671 -1750.906987
37011    gdb_37012            C1CC2(C1)C3(O2)CCC3       3.23361    1.157990    1.137760   1.7196   82.94 -0.2513  0.0708  0.3221  1223.0074  0.182386 -387.057102 -387.048741 -387.047797 -387.090256  32.678 -2017.485988 -2030.904013 -2042.758913 -1875.664562
37012    gdb_37013            C1CC2(C1)C3(O2)COC3       3.49661    1.125120    1.094000   2.0942   75.65 -0.2518  0.0648  0.3166  1201.6106  0.158536 -422.971803 -422.963650 -422.962706 -423.004924  30.891 -1827.626865 -1839.397679 -1850.066587 -1698.899669
37013    gdb_37014            C1C2(CO1)C3(N2)COC3       3.62468    1.095230    1.066250   1.4172   72.20 -0.2485  0.0435  0.2920  1188.9416  0.147409 -438.999657 -438.991615 -438.990671 -439.032853  29.745 -1696.501329 -1707.452617 -1717.528529 -1574.198570
37014    gdb_37015            C1C2(CO1)C3(O2)COC3       3.84912    1.085110    1.042090   0.0804   68.45 -0.2592  0.0484  0.3076  1185.7800  0.134702 -458.885230 -458.877292 -458.876348 -458.918330  29.088 -1636.968296 -1647.096291 -1656.579207 -1521.342860
37015    gdb_37016              C1C23CC=CC12C=CC3       3.13473    1.772710    1.507520   0.2719   83.99 -0.2164  0.0123  0.2287   946.0142  0.162159 -348.758801 -348.752111 -348.751166 -348.789300  28.781 -1967.317899 -1980.008013 -1990.676294 -1837.457421
37016    gdb_37017              C1C23CC=CC12N=CO3       3.24661    1.897690    1.634070   1.6577   71.54 -0.2369  0.0023  0.2393   856.5065  0.126942 -400.742862 -400.736658 -400.735714 -400.773020  26.060 -1672.378628 -1682.706799 -1691.596719 -1561.796482
37017    gdb_37018              C1C=CC23NC12CC=C3       3.24841    1.786230    1.497040   1.6021   80.18 -0.2179 -0.0009  0.2170   928.2102  0.150672 -364.798987 -364.792416 -364.791472 -364.829405  28.056 -1843.930804 -1855.806412 -1865.882324 -1720.396872
37018    gdb_37019              C1C=CC23OC12CC=C3       3.36054    1.796650    1.483230   1.9113   76.26 -0.2369 -0.0109  0.2260   914.9558  0.137615 -384.681842 -384.675314 -384.674370 -384.712250  27.560 -1782.692201 -1793.706239 -1803.189155 -1665.889558
37019    gdb_37020              C1C23CC=CC12CC=C3       3.12139    1.775880    1.512190   0.0560   84.08 -0.2225  0.0191  0.2416   945.4624  0.162191 -348.759161 -348.752455 -348.751511 -348.789679  28.788 -1967.543802 -1980.223876 -1990.892784 -1837.695247
37020    gdb_37021              C1C23OC=NC12CC=C3       3.23726    1.898910    1.636850   1.4616   71.62 -0.2376  0.0019  0.2395   856.4031  0.126907 -400.743063 -400.736853 -400.735909 -400.773232  26.060 -1672.504758 -1682.829163 -1691.719083 -1561.929514
37021    gdb_37022              C1C=CC23CC=CC12N3       3.23866    1.788540    1.500050   1.5696   80.22 -0.2181  0.0071  0.2253   927.8872  0.150670 -364.799184 -364.792605 -364.791661 -364.829611  28.065 -1844.054423 -1855.925011 -1866.000923 -1720.526139
37022    gdb_37023              C1C=CC23CC=CC12O3       3.35367    1.798130    1.485150   1.8607   76.22 -0.2361  0.0019  0.2381   914.8055  0.137624 -384.681863 -384.675334 -384.674390 -384.712274  27.550 -1782.705378 -1793.718789 -1803.201705 -1665.904618
37023    gdb_37024               C1C23CCC12C=CCC3       2.69295    1.730430    1.461940   0.4711   87.01 -0.2212  0.0214  0.2427  1013.0425  0.185492 -349.940891 -349.933475 -349.932530 -349.972360  30.910 -2081.238393 -2095.250041 -2107.104313 -1938.615637
37024    gdb_37025               C1C23CCC12C=CCO3       2.78215    1.813480    1.520210   1.2826   79.95 -0.2253  0.0115  0.2367   955.4243  0.161171 -385.856014 -385.848833 -385.847889 -385.887279  29.527 -1891.644078 -1904.025458 -1914.694366 -1762.008249
37025    gdb_37026               C1C23CCC12N=COC3       3.03967    1.786120    1.464570   2.0298   75.57 -0.2154  0.0183  0.2336   938.8764  0.150249 -401.925065 -401.918052 -401.917108 -401.956358  28.270 -1786.370031 -1797.967652 -1808.043564 -1663.129146
37026    gdb_37027               C1C23COC12C=CCC3       2.97867    1.734120    1.424540   2.0314   79.57 -0.2167  0.0123  0.2290   973.5563  0.161502 -385.857639 -385.850592 -385.849647 -385.888626  29.362 -1892.663780 -1905.129247 -1915.797527 -1762.853504
37027    gdb_37028               C1C23COC12C=CCO3       3.00728    1.822130    1.497610   1.7082   72.63 -0.2177  0.0016  0.2193   916.2120  0.136821 -421.766186 -421.759209 -421.758265 -421.797376  28.152 -1698.942967 -1709.674626 -1719.157542 -1582.375013
37028    gdb_37029               C1C23CCC=CC12CO3       2.74118    1.790880    1.525940   1.5505   79.37 -0.2252  0.0111  0.2363   956.2705  0.161475 -385.856302 -385.849165 -385.848220 -385.887543  29.367 -1891.824801 -1904.233791 -1914.902072 -1762.173911
37029    gdb_37030               C1C23COC=NC12CN3       3.06143    1.815360    1.496320   1.9257   71.99 -0.2223  0.0160  0.2382   910.3826  0.138990 -417.961201 -417.954340 -417.953396 -417.992435  27.481 -1660.441525 -1671.245347 -1680.728263 -1543.540991
37030    gdb_37031               C1C23COC=NC12CO3       3.07695    1.831760    1.518780   0.9312   67.98 -0.2231  0.0093  0.2324   887.8663  0.126115 -437.835108 -437.828333 -437.827388 -437.866330  26.738 -1593.587971 -1603.557206 -1612.446499 -1483.417471
37031    gdb_37032               C1CC23NC12CCC=C3       2.80507    1.721270    1.418980   2.0726   83.51 -0.2079  0.0094  0.2174  1004.2225  0.173975 -365.980997 -365.973625 -365.972681 -366.012613  30.284 -1957.801097 -1970.951176 -1982.213080 -1821.647959
37032    gdb_37033               C1CC23OC12CCC=C3       2.89681    1.724390    1.393320   2.1997   79.70 -0.2272  0.0060  0.2333   995.6181  0.160875 -385.866105 -385.858719 -385.857774 -385.898054  29.766 -1897.976272 -1910.229012 -1920.897293 -1768.769658
37033    gdb_37034               C1C23CCC12CC=CC3       2.84230    1.718160    1.369510   0.3142   86.65 -0.2273  0.0307  0.2580  1027.9939  0.185440 -349.945216 -349.937873 -349.936929 -349.976530  30.809 -2083.952369 -2098.009826 -2109.864726 -1941.232349
37034    gdb_37035               C1C23CCC12OC=NC3       2.93785    1.813540    1.488240   1.7910   74.74 -0.2361  0.0268  0.2629   936.0151  0.150197 -401.924456 -401.917520 -401.916576 -401.955598  28.243 -1785.987878 -1797.633817 -1807.709729 -1662.652239
37035    gdb_37036               C1C23CN=COC12CN3       2.97077    1.842880    1.520230   2.2410   71.36 -0.2293  0.0241  0.2534   907.1931  0.138854 -417.960478 -417.953705 -417.952761 -417.991461  27.509 -1659.987836 -1670.846879 -1680.329795 -1542.929797
37036    gdb_37037               C1C23COC12CC=CC3       2.88355    1.764690    1.419990   1.7067   79.08 -0.2251  0.0227  0.2479   974.2289  0.161449 -385.860100 -385.853027 -385.852083 -385.891245  29.258 -1894.208080 -1906.657231 -1917.326139 -1764.496950
37037    gdb_37038               C1C23CN=COC12CO3       2.98075    1.861360    1.546900   1.2143   67.43 -0.2438  0.0164  0.2602   884.0640  0.125970 -437.835216 -437.828528 -437.827584 -437.866188  26.771 -1593.655742 -1603.679571 -1612.569491 -1483.328365
37038    gdb_37039               C1CC23CC=CCC12N3       2.90916    1.738340    1.367400   1.5141   83.10 -0.2292  0.0347  0.2639  1009.7029  0.174059 -365.989906 -365.982706 -365.981762 -366.021140  30.001 -1963.391575 -1976.649585 -1987.911489 -1826.998729
37039    gdb_37040               C1CC23CC=CCC12O3       3.01033    1.746280    1.356230   1.9048   79.48 -0.2404  0.0267  0.2670   995.3823  0.160968 -385.874061 -385.866874 -385.865930 -385.905284  29.598 -1902.968733 -1915.346348 -1926.015256 -1773.306549
37040    gdb_37041                C1C23CCC12CCCC3       2.65210    1.648420    1.354360   0.4586   88.26 -0.2259  0.0825  0.3084  1079.3609  0.209363 -351.149628 -351.141982 -351.141038 -351.181197  32.330 -2211.880119 -2227.524546 -2240.565438 -2055.949152
37041    gdb_37042                C1C23CCC12COCC3       2.76634    1.676800    1.405560   0.9773   81.24 -0.2345  0.0803  0.3148  1022.3012  0.185533 -387.064646 -387.057271 -387.056327 -387.096044  30.667 -2022.219916 -2036.256665 -2048.111565 -1879.296584
37042    gdb_37043                C1C23CCC12OCCC3       2.70771    1.737020    1.430890   1.5044   81.15 -0.2280  0.0832  0.3112  1013.7476  0.185201 -387.066639 -387.059256 -387.058312 -387.097963  30.915 -2023.470541 -2037.502270 -2049.357170 -1880.500773
37043    gdb_37044                C1C23CCC12OCCO3       2.73719    1.830800    1.509950   0.7750   73.89 -0.2184  0.0838  0.3021   952.2958  0.160837 -422.977742 -422.970561 -422.969617 -423.008939  29.609 -1831.353641 -1843.734394 -1854.403302 -1701.419117
37044    gdb_37045                C1C23CCC12OCOC3       2.85087    1.773170    1.479650   1.8060   73.84 -0.2368  0.0831  0.3199   956.3764  0.161617 -422.988827 -422.981764 -422.980820 -423.019946  29.079 -1838.309578 -1850.764377 -1861.433285 -1708.326109
37045    gdb_37046                C1C23COC12CCCC3       2.68995    1.694850    1.404970   1.8420   80.70 -0.2206  0.0766  0.2971  1024.1440  0.185253 -387.065201 -387.057798 -387.056854 -387.096623  30.860 -2022.568184 -2036.587362 -2048.442262 -1879.659911
37046    gdb_37047                C1C23CCCOC12CO3       2.71680    1.786410    1.490970   1.7218   73.50 -0.2218  0.0726  0.2944   960.7425  0.160838 -422.976599 -422.969360 -422.968416 -423.007985  29.599 -1830.636398 -1842.980755 -1853.649663 -1700.820474
37047    gdb_37048                C1C23COC12CCOC3       2.82937    1.728860    1.452890   0.7230   73.92 -0.2285  0.0681  0.2966   966.1609  0.161444 -422.981195 -422.974064 -422.973119 -423.012467  29.166 -1833.520430 -1845.932558 -1856.600838 -1703.632969
37048    gdb_37049                C1C23COC12COCC3       2.80604    1.727530    1.460530   2.1185   73.79 -0.2319  0.0609  0.2928   967.8043  0.161363 -422.978533 -422.971412 -422.970468 -423.009762  29.180 -1831.850001 -1844.268404 -1854.937312 -1701.935557
37049    gdb_37050                C1C23COCOC12CO3       2.84993    1.821950    1.556050   1.4914   66.39 -0.2365  0.0540  0.2905   904.3483  0.137179 -458.895642 -458.888750 -458.887806 -458.926739  27.769 -1643.501919 -1654.286289 -1663.769205 -1526.619583
37050    gdb_37051                C1CC23CCCCC12O3       2.84556    1.670830    1.326950   1.8866   81.35 -0.2374  0.0846  0.3220  1048.1887  0.185022 -387.081346 -387.073853 -387.072909 -387.112827  31.103 -2032.699316 -2046.662019 -2058.516919 -1889.828067
37051    gdb_37052                C1CC23COCCC12N3       2.85636    1.695760    1.394690   2.5753   77.93 -0.2371  0.0773  0.3143  1003.2549  0.174045 -403.109280 -403.102033 -403.101088 -403.140591  29.896 -1901.623981 -1914.851871 -1926.113148 -1765.023430
37052    gdb_37053                C1CC23COCCC12O3       2.97925    1.692800    1.370000   1.2614   74.35 -0.2479  0.0726  0.3205   993.0348  0.161120 -422.993748 -422.986520 -422.985576 -423.025050  29.475 -1841.397550 -1853.748810 -1864.417718 -1711.528915
37053    gdb_37054               C1C23CC=CC12CCO3       3.11145    1.744320    1.484720   1.1332   78.71 -0.2210  0.0170  0.2380   953.4562  0.162007 -385.884260 -385.877390 -385.876446 -385.915057  28.863 -1909.368697 -1921.945233 -1932.614141 -1779.439194
37054    gdb_37055               C1C23CC=CC12OCO3       2.98842    1.847500    1.642570   1.4566   71.20 -0.2345  0.0053  0.2398   884.4081  0.137679 -421.802031 -421.795408 -421.794463 -421.832679  27.337 -1721.436027 -1732.389824 -1741.872113 -1604.527963
37055    gdb_37056               C1C23CCCC12C=CC3       3.06759    1.673310    1.412920   0.2743   85.99 -0.2215  0.0240  0.2455  1011.4843  0.186250 -349.969548 -349.962494 -349.961549 -350.000414  30.268 -2099.220918 -2113.459725 -2125.313997 -1956.219774
37056    gdb_37057               C1C23CCCC12N=CO3       3.17500    1.784900    1.521190   1.6603   73.53 -0.2424  0.0157  0.2581   920.5611  0.150970 -401.955437 -401.948849 -401.947904 -401.985990  27.619 -1805.428734 -1817.293047 -1827.368331 -1681.723492
37057    gdb_37058               C1C23CCOC12C=CC3       3.11469    1.740520    1.480290   1.5030   78.56 -0.2155  0.0160  0.2314   955.0956  0.161929 -385.883432 -385.876553 -385.875608 -385.914254  28.864 -1908.849120 -1921.420008 -1932.088288 -1778.935304
37058    gdb_37059               C1C23COCC12C=CC3       3.18859    1.694250    1.450390   1.5644   78.80 -0.2315  0.0140  0.2455   959.2916  0.162387 -385.887499 -385.880677 -385.879733 -385.918257  28.551 -1911.401199 -1924.007855 -1934.676763 -1781.447223
37059    gdb_37060               C1C23COCC12N=CN3       3.29151    1.781180    1.534950   3.0680   70.79 -0.2255  0.0146  0.2401   892.7595  0.139445 -417.993464 -417.986861 -417.985917 -418.024004  27.300 -1680.686848 -1691.652567 -1701.135483 -1563.350822
37060    gdb_37061               C1C23COCC12N=CO3       3.29988    1.808590    1.566170   1.0469   66.62 -0.2528  0.0036  0.2564   869.6144  0.127037 -437.869496 -437.863136 -437.862192 -437.899943  25.922 -1615.166750 -1625.396402 -1634.286322 -1504.509931
37061    gdb_37062             C1CC23CC=CC2(C1)N3       3.16631    1.688580    1.405250   1.7563   82.25 -0.2241  0.0192  0.2434   993.5432  0.174655 -366.011076 -366.004108 -366.003164 -366.041909  29.587 -1976.675940 -1990.079533 -2001.341437 -1840.031463
37062    gdb_37063             C1CC23CC=CC2(C1)O3       3.28647    1.703520    1.393960   1.8478   78.54 -0.2370  0.0061  0.2431   978.6568  0.161676 -385.898253 -385.891320 -385.890375 -385.929088  29.082 -1918.149431 -1930.686433 -1941.354714 -1788.243773
37063    gdb_37064               C1OCC23NC12CC=C3       3.28083    1.707560    1.439680   3.0644   75.30 -0.2277 -0.0008  0.2268   943.2796  0.150766 -401.927416 -401.920650 -401.919706 -401.958205  27.883 -1787.845305 -1799.597921 -1809.673833 -1664.288155
37064    gdb_37065               C1OCC23OC12CC=C3       3.39046    1.718500    1.428330   2.6395   71.47 -0.2483 -0.0051  0.2431   929.8204  0.137662 -421.809925 -421.803201 -421.802257 -421.840707  27.369 -1726.389583 -1737.280002 -1746.762918 -1609.565605
37065    gdb_37066                C1C23CCCC12CCC3       2.99910    1.581540    1.328370   0.2254   87.89 -0.2409  0.0836  0.3245  1079.5923  0.210145 -351.180242 -351.172832 -351.171888 -351.211445  31.818 -2231.090679 -2246.883198 -2259.924090 -2074.930045
37066    gdb_37067                C1C23CCCC12COC3       3.11784    1.599270    1.360480   1.7402   80.74 -0.2440  0.0841  0.3281  1026.3440  0.186330 -387.098772 -387.091602 -387.090658 -387.129860  30.084 -2043.634288 -2057.799676 -2069.654576 -1900.516428
37067    gdb_37068                C1C23CCCC12OCC3       3.05092    1.644510    1.388450   1.3321   80.55 -0.2203  0.0822  0.3025  1020.8064  0.185917 -387.095791 -387.088561 -387.087617 -387.126936  30.424 -2041.763684 -2055.891421 -2067.746321 -1898.681592
37068    gdb_37069              C1CC23OCOC2(C1)C3       2.95763    1.735070    1.517570   1.5581   73.08 -0.2369  0.0801  0.3170   950.5342  0.161651 -423.014549 -423.007534 -423.006590 -423.045607  28.915 -1854.450365 -1866.935284 -1877.604192 -1724.428617
37069    gdb_37070                C1C23CCOC12CCO3       3.09441    1.705990    1.452360   0.1709   73.24 -0.2211  0.0834  0.3045   964.0038  0.161535 -423.008866 -423.001768 -423.000824 -423.040036  29.093 -1850.884231 -1863.317067 -1873.985975 -1720.932765
37070    gdb_37071                C1C23CCOC12COC3       3.16910    1.663660    1.424190   1.9759   73.47 -0.2324  0.0819  0.3143   968.4672  0.162046 -423.012325 -423.005321 -423.004377 -423.043374  28.718 -1853.054785 -1865.546606 -1876.215514 -1723.027390
37071    gdb_37072                C1C23COCC12COC3       3.24289    1.615080    1.392110   0.1508   73.67 -0.2524  0.0889  0.3413   974.5916  0.162459 -423.015761 -423.008808 -423.007863 -423.046769  28.385 -1855.210906 -1867.734730 -1878.403011 -1725.157783
37072    gdb_37073                C1C23COCC12OCO3       3.05804    1.759050    1.564670   0.4488   66.18 -0.2469  0.0731  0.3200   898.8326  0.137750 -458.929044 -458.922272 -458.921328 -458.959972  27.208 -1664.461975 -1675.321646 -1684.804562 -1547.473590
37073    gdb_37074              C1CC23CCCC2(C1)O3       3.19508    1.619670    1.319010   1.8003   80.76 -0.2525  0.0860  0.3385  1043.6564  0.185739 -387.114340 -387.107007 -387.106063 -387.145591  30.600 -2053.403348 -2067.466452 -2079.321353 -1910.387772
37074    gdb_37075              C1CC23COCC2(C1)N3       3.19648    1.614720    1.353400   3.2252   77.29 -0.2345  0.0679  0.3024  1009.7958  0.174762 -403.139849 -403.132711 -403.131767 -403.171014  29.405 -1920.806304 -1934.102592 -1945.364496 -1784.114136
37075    gdb_37076              C1CC23COCC2(C1)O3       3.30468    1.630080    1.345480   2.6204   73.67 -0.2498  0.0845  0.3343   994.7694  0.161735 -423.026429 -423.019307 -423.018363 -423.057624  28.898 -1861.905172 -1874.322947 -1884.991855 -1731.969393
37076    gdb_37077                C1OCC23COCC12N3       3.34227    1.629970    1.383890   1.7518   70.22 -0.2455  0.0801  0.3256   957.7416  0.151073 -439.056106 -439.049253 -439.048309 -439.087106  27.575 -1731.923585 -1743.620980 -1753.696892 -1608.242816
37077    gdb_37078                C1OCC23COCC12O3       3.42008    1.640310    1.373730   1.9074   66.73 -0.2559  0.0713  0.3272   946.2149  0.137703 -458.937126 -458.930210 -458.929265 -458.968273  27.199 -1669.533503 -1680.302812 -1689.785101 -1552.682542
37078    gdb_37079            C1C2=CC3C=C1C1C2N31       2.87357    2.616630    2.405350   1.8077   74.91 -0.2067 -0.1232  0.0835   710.7268  0.126384 -363.406423 -363.400808 -363.399864 -363.435779  24.836 -1597.935981 -1608.634382 -1617.524302 -1487.106596
37079    gdb_37080            C1C2=CC3C=C1C1C3C21       2.80111    2.602630    2.347880   0.0665   79.14 -0.1936 -0.1095  0.0841   733.3117  0.138261 -347.369382 -347.363676 -347.362731 -347.398770  25.657 -1723.296591 -1734.827069 -1744.309358 -1606.109913
37080    gdb_37081            C1C2=CC3N=C1N1C3C21       2.95646    2.760330    2.411600   1.3690   73.34 -0.2167 -0.1117  0.1050   685.2128  0.114848 -379.486977 -379.481632 -379.480688 -379.516084  23.739 -1499.880169 -1509.858818 -1518.155742 -1395.271909
37081    gdb_37082            N1C2=CC3N=C1C1C3C21       3.10817    2.937550    2.170050   3.0636   68.48 -0.2036  0.0068  0.2104   689.1304  0.116063 -379.523822 -379.518746 -379.517801 -379.552756  22.989 -1523.000739 -1533.148187 -1541.444483 -1418.283919
37082    gdb_37083            C1C2C1C1(CC1)C21CC1       2.11122    1.973910    1.302750   0.3235   86.87 -0.2410  0.0900  0.3310  1069.7552  0.182860 -349.892925 -349.884985 -349.884041 -349.924955  32.691 -2051.139296 -2064.822130 -2076.677030 -1908.868573
37083    gdb_37084              C1CC11C2CC2C11CO1       2.12275    2.049990    1.313920   1.6590   79.66 -0.2476  0.0816  0.3293  1026.6982  0.159022 -385.818905 -385.811226 -385.810282 -385.850795  30.957 -1868.357847 -1880.426727 -1891.095635 -1739.114211
37084    gdb_37085            C1C2N1C1(CC1)C21CC1       2.23887    1.937850    1.326620   1.4947   83.23 -0.2231  0.0843  0.3074  1040.8397  0.171117 -365.932301 -365.924494 -365.923550 -365.964203  31.850 -1927.243919 -1940.121031 -1951.382935 -1791.270249
37085    gdb_37086              C1CC11C2NC2C11CC1       2.13902    1.976360    1.304540   1.6152   83.63 -0.2222  0.0821  0.3043  1050.9088  0.171353 -365.928149 -365.920311 -365.919367 -365.960154  31.944 -1924.638501 -1937.496161 -1948.758065 -1788.729465
37086    gdb_37087              C1CC11C2NC2C11CN1       2.14682    2.014900    1.311570   1.4486   79.85 -0.2253  0.0692  0.2945  1026.3704  0.160158 -381.969907 -381.962237 -381.961293 -382.001803  31.003 -1802.237851 -1814.311752 -1824.980660 -1672.637790
37087    gdb_37088              C1CC11C2NC2C11CO1       2.15065    2.050780    1.316490   1.4698   76.28 -0.2330  0.0670  0.3000  1007.6237  0.147480 -401.853246 -401.845665 -401.844721 -401.885111  30.238 -1741.302962 -1752.544158 -1762.620070 -1618.421012
37088    gdb_37089              C1CC11C2OC2C11CC1       2.16307    1.974060    1.306940   1.8282   79.48 -0.2467  0.0833  0.3300  1032.8833  0.158582 -385.812133 -385.804367 -385.803423 -385.844159  31.206 -1864.108356 -1876.122643 -1886.791551 -1734.950061
37089    gdb_37090              C1CC11C2OC2C11CN1       2.17052    2.013200    1.314360   2.0242   75.74 -0.2411  0.0644  0.3055  1008.2620  0.147376 -401.853086 -401.845488 -401.844544 -401.885001  30.264 -1741.202561 -1752.433089 -1762.509001 -1618.351986
37090    gdb_37091              C1CC11C2OC2C11CO1       2.17333    2.050620    1.319750   0.7319   72.20 -0.2528  0.0702  0.3230   989.2664  0.134756 -421.735914 -421.728428 -421.727484 -421.767754  29.467 -1679.947015 -1690.359271 -1699.842187 -1563.786941
37091    gdb_37092            C1C2N1C1(CC1)C21CN1       2.25281    1.969460    1.331920   2.1281   79.94 -0.2229  0.0727  0.2956  1018.1150  0.159959 -381.973663 -381.966018 -381.965074 -382.005464  30.881 -1804.594775 -1816.684363 -1827.353271 -1674.935100
37092    gdb_37093            C1C2N1C1(CC1)C21CO1       2.26305    1.997620    1.335510   2.2881   76.13 -0.2356  0.0759  0.3115   998.9279  0.147211 -401.856644 -401.849094 -401.848150 -401.888415  30.131 -1743.435238 -1754.695887 -1764.771799 -1620.494302
37093    gdb_37094              N1CC11C2CC2C11NC1       2.19577    1.986210    1.313760   3.0740   80.15 -0.2348  0.0810  0.3158  1025.8179  0.160596 -381.976656 -381.969021 -381.968077 -382.008568  30.746 -1806.472909 -1818.568773 -1829.237681 -1676.882888
37094    gdb_37095              C1NC11C2CC2C11CO1       2.12483    2.114840    1.325770   2.3731   76.03 -0.2430  0.0721  0.3151   999.9230  0.147944 -401.860745 -401.853256 -401.852312 -401.892477  29.947 -1746.008652 -1757.307579 -1767.383491 -1623.043243
37095    gdb_37096              C1NC11C2NC2C11CN1       2.15952    2.048700    1.318820   0.3157   76.22 -0.2301  0.0468  0.2769  1002.4772  0.148801 -398.010382 -398.002845 -398.001901 -398.042236  30.130 -1679.032106 -1690.300286 -1700.376198 -1555.783064
37096    gdb_37097              C1NC11C2NC2C11CO1       2.15338    2.115360    1.329070   1.5065   72.51 -0.2354  0.0584  0.2938   980.4574  0.136364 -417.894667 -417.887262 -417.886318 -417.926402  29.248 -1618.690841 -1629.153299 -1638.636215 -1502.104689
37097    gdb_37098              C1NC11C2OC2C11CN1       2.18357    2.047270    1.322140   1.7945   72.16 -0.2484  0.0413  0.2897   984.2617  0.136004 -417.892818 -417.885360 -417.884416 -417.924674  29.386 -1617.530577 -1627.959776 -1637.442692 -1501.020353
37098    gdb_37099              C1NC11C2OC2C11CO1       2.17691    2.113720    1.332510   1.2072   68.49 -0.2505  0.0609  0.3114   962.1847  0.123654 -437.776597 -437.769298 -437.768354 -437.808285  28.456 -1556.871792 -1566.512213 -1575.402133 -1446.993711
37099    gdb_37100              O1CC11C2CC2C11OC1       2.22761    2.042150    1.331950   3.3461   72.51 -0.2574  0.0624  0.3197   984.4723  0.135223 -421.743241 -421.735813 -421.734868 -421.775090  29.150 -1684.544773 -1694.993425 -1704.475714 -1568.390347
37100    gdb_37101              C1OC11C2NC2C11CO1       2.20700    2.066130    1.321190   2.5440   68.97 -0.2438  0.0489  0.2927   970.5900  0.123412 -437.772249 -437.764898 -437.763954 -437.804057  28.587 -1554.143383 -1563.751173 -1572.641093 -1444.340603
37101    gdb_37102              C1OC11C2OC2C11CO1       2.23313    2.065400    1.325500   1.4625   65.02 -0.2560  0.0504  0.3064   952.0204  0.110651 -457.653885 -457.646623 -457.645679 -457.685683  27.816 -1492.139846 -1500.914932 -1509.211856 -1389.068355
37102    gdb_37103             C1C23CC=CC12C1NC31       3.68523    1.644300    1.551220   1.6500   79.18 -0.1923  0.0165  0.2087   918.5409  0.149892 -364.721107 -364.714594 -364.713650 -364.751422  28.118 -1795.060403 -1806.972406 -1817.048318 -1671.461838
37103    gdb_37104             C1C23CC=CC12C1OC31       3.71485    1.652830    1.555360   1.8904   75.01 -0.2089  0.0091  0.2180   899.0244  0.137185 -384.605847 -384.599422 -384.598478 -384.636142  27.353 -1735.004654 -1746.083326 -1755.566242 -1618.131103
37104    gdb_37105             C1C23NC=NC12C1OC31       3.86655    1.740920    1.656510   3.0596   67.00 -0.2084  0.0096  0.2181   831.1078  0.113915 -416.709097 -416.702781 -416.701837 -416.739227  26.411 -1502.586616 -1511.955325 -1520.252249 -1398.364273
37105    gdb_37106             C1C23OC=NC12C1NC31       3.85137    1.756180    1.688140   1.7563   66.82 -0.2032  0.0040  0.2072   827.0945  0.114250 -416.698735 -416.692635 -416.691691 -416.728720  25.728 -1496.084367 -1505.588619 -1513.885543 -1391.771036
37106    gdb_37107             C1C23OC=NC12C1OC31       3.88458    1.765830    1.693000   1.1077   62.87 -0.2185 -0.0042  0.2144   808.2325  0.101528 -436.581896 -436.575886 -436.574942 -436.611862  24.936 -1435.037782 -1443.709956 -1451.413884 -1337.450092
37107    gdb_37108             C1C2C1C13CC21CC=C3       3.61800    1.626960    1.541680   0.3586   82.54 -0.1905  0.0185  0.2089   943.7134  0.161333 -348.680860 -348.674197 -348.673253 -348.711269  28.947 -1918.409220 -1931.116277 -1941.785185 -1788.492266
37108    gdb_37109             C1C2C1C13CC21OC=N3       3.78046    1.734620    1.675020   1.3295   70.04 -0.2001  0.0067  0.2068   852.2427  0.125780 -400.659471 -400.653238 -400.652294 -400.689540  26.500 -1620.050025 -1630.359998 -1639.249918 -1509.412031
37109    gdb_37110             C1C2C1C13NC21CC=C3       3.81418    1.633280    1.521720   1.7422   79.20 -0.1911  0.0041  0.1952   927.2100  0.149766 -364.720822 -364.714302 -364.713358 -364.751128  28.190 -1794.881563 -1806.789174 -1816.865086 -1671.277350
37110    gdb_37111             C1C2C1C13OC21CC=C3       3.94703    1.641340    1.510290   2.0693   75.27 -0.2104 -0.0017  0.2087   914.2982  0.136870 -384.602926 -384.596469 -384.595525 -384.633214  27.588 -1733.171700 -1744.230291 -1753.713207 -1616.293757
37111    gdb_37112             C1C2N1C13CC21C=CC3       3.65387    1.672170    1.588710   1.2027   79.05 -0.2008  0.0121  0.2129   911.3839  0.149634 -364.717464 -364.710942 -364.709998 -364.747767  28.094 -1792.774388 -1804.680743 -1814.756656 -1669.168292
37112    gdb_37113             C1C2N1C13CC21CC=C3       3.65858    1.668840    1.585190   1.5859   79.06 -0.2013  0.0121  0.2134   912.8412  0.149568 -364.716845 -364.710308 -364.709364 -364.747167  28.111 -1792.385960 -1804.282903 -1814.358815 -1668.791787
37113    gdb_37114             C1C=CC23NC12C1NC31       3.12518    1.823860    1.784690   2.1412   75.38 -0.2304  0.0183  0.2487   859.9087  0.139027 -380.780452 -380.774133 -380.773189 -380.810707  26.865 -1683.695753 -1694.840313 -1704.323229 -1566.436912
37114    gdb_37115             C1C=CC23NC12C1OC31       3.14633    1.829570    1.793510   1.0028   70.97 -0.2386  0.0098  0.2484   842.1566  0.126200 -400.661562 -400.655304 -400.654360 -400.691825  26.221 -1621.362147 -1631.656432 -1640.546352 -1510.845889
37115    gdb_37116             C1C=CC23OC12C1NC31       3.25729    1.782040    1.775990   1.4804   71.42 -0.2326  0.0046  0.2371   850.4378  0.125991 -400.658902 -400.652641 -400.651697 -400.689150  26.319 -1619.692973 -1629.985375 -1638.875295 -1509.167303
37116    gdb_37117             C1C=CC23OC12C1OC31       3.28492    1.782960    1.780930   0.6510   67.20 -0.2430 -0.0046  0.2384   833.6446  0.113132 -420.539027 -420.532828 -420.531884 -420.569281  25.668 -1556.741270 -1566.184025 -1574.480949 -1452.956929
37117    gdb_37118              C1C23CCCC12C1NC31       3.59426    1.550730    1.448850   1.7499   80.98 -0.1919  0.0796  0.2715   985.8606  0.173800 -365.931379 -365.924509 -365.923564 -365.962040  29.675 -1926.665356 -1940.130444 -1951.391720 -1789.912947
37118    gdb_37119              C1C23CCCC12C1OC31       3.62045    1.557990    1.452180   2.0552   76.81 -0.2089  0.0655  0.2745   965.9410  0.161092 -385.816201 -385.809414 -385.808470 -385.846849  28.915 -1866.661062 -1879.289681 -1889.958589 -1736.638060
37119    gdb_37120              C1C23CCOC12C1NC31       3.65619    1.614600    1.524160   1.9475   73.60 -0.1928  0.0724  0.2652   927.4004  0.149515 -401.844328 -401.837620 -401.836676 -401.874953  28.294 -1735.706837 -1747.495848 -1757.571760 -1612.046776
37120    gdb_37121              C1C23CCOC12C1OC31       3.68299    1.622810    1.528180   2.1611   69.52 -0.2077  0.0595  0.2672   907.7650  0.136808 -421.728354 -421.721731 -421.720787 -421.758966  27.526 -1675.203046 -1686.156844 -1695.639760 -1558.272392
37121    gdb_37122              C1C23COCC12C1NC31       3.76451    1.568360    1.484960   2.2876   73.77 -0.2049  0.0625  0.2674   933.7441  0.150001 -401.850307 -401.843666 -401.842722 -401.880877  27.933 -1739.458713 -1751.289768 -1761.365680 -1615.764139
37122    gdb_37123              C1C23COCC12C1OC31       3.79288    1.574730    1.487390   1.1192   69.67 -0.2228  0.0496  0.2724   914.4186  0.137252 -421.734254 -421.727691 -421.726747 -421.764818  27.189 -1678.905350 -1689.896797 -1699.379713 -1561.944575
37123    gdb_37124              C1C23OCOC12C1NC31       3.54639    1.704270    1.675180   2.1172   66.28 -0.2039  0.0560  0.2599   858.8235  0.125078 -437.759938 -437.753427 -437.752483 -437.790459  26.910 -1546.418119 -1556.553017 -1565.442937 -1435.807735
37124    gdb_37125              C1C23OCOC12C1OC31       3.58174    1.711450    1.676040   1.3429   62.31 -0.2201  0.0441  0.2643   840.5258  0.112351 -457.643187 -457.636757 -457.635813 -457.673704  26.143 -1485.426755 -1494.723928 -1503.020852 -1381.551425
37125    gdb_37126              C1C2C1C13CC21CCC3       3.53367    1.534690    1.438520   0.4553   84.24 -0.1893  0.0850  0.2743  1012.0983  0.185216 -349.891048 -349.884021 -349.883077 -349.921810  30.538 -2049.961461 -2064.217211 -2076.072111 -1906.895057
37126    gdb_37127              C1C2C1C13CC21CCO3       3.59275    1.597620    1.513280   1.2859   76.89 -0.1904  0.0774  0.2678   953.1068  0.161011 -385.804691 -385.797838 -385.796894 -385.835414  29.100 -1859.438434 -1872.025637 -1882.694545 -1729.462495
37127    gdb_37128              C1C2C1C13CC21COC3       3.70620    1.552920    1.475340   1.6013   76.99 -0.2026  0.0675  0.2701   958.9865  0.161494 -385.810765 -385.803991 -385.803046 -385.841404  28.752 -1863.249924 -1875.886700 -1886.554980 -1733.221274
37128    gdb_37129              C1C2C1C13CC21OCO3       3.47476    1.688730    1.669460   1.2517   69.53 -0.2016  0.0601  0.2617   882.3620  0.136596 -421.721386 -421.714756 -421.713812 -421.751961  27.689 -1670.830564 -1681.779968 -1691.262884 -1553.876691
37129    gdb_37130              C1C2C1C13CCCC21N3       3.10049    1.659990    1.638120   1.4946   80.64 -0.2369  0.0952  0.3322   949.3339  0.174836 -365.959780 -365.953029 -365.952084 -365.990399  29.065 -1944.487239 -1958.027000 -1969.288277 -1807.708474
37130    gdb_37131              C1C2C1C13CCCC21O3       3.22018    1.658930    1.608780   1.9826   76.91 -0.2428  0.0865  0.3293   939.0659  0.161700 -385.840924 -385.834184 -385.833239 -385.871602  28.557 -1882.174967 -1894.833079 -1905.501360 -1752.170790
37131    gdb_37132              C1C2C1C13COCC21N3       3.16276    1.704940    1.685670   3.0755   73.46 -0.2419  0.0730  0.3149   898.0106  0.150807 -401.872961 -401.866392 -401.865448 -401.903578  27.400 -1753.674302 -1765.550537 -1775.626449 -1630.009221
37132    gdb_37133              C1C2C1C13COCC21O3       3.29126    1.682150    1.672890   2.7319   69.77 -0.2488  0.0644  0.3132   887.6905  0.137638 -421.752243 -421.745709 -421.744764 -421.782866  26.882 -1690.193609 -1701.203254 -1710.685543 -1573.269857
37133    gdb_37134              C1C2N1C13CC21CCC3       3.56543    1.574140    1.477590   1.3732   80.79 -0.1993  0.0687  0.2681   979.9050  0.173517 -365.928320 -365.921417 -365.920473 -365.959001  29.702 -1924.745806 -1938.190186 -1949.452090 -1788.005947
37134    gdb_37135              C1C2N1C13CC21COC3       3.74302    1.592650    1.515760   1.8242   73.61 -0.2123  0.0510  0.2634   927.4872  0.149746 -401.846575 -401.839922 -401.838978 -401.877133  27.939 -1737.116849 -1748.940374 -1759.016286 -1613.414745
37135    gdb_37136              C1C2N1C13CC21OCC3       3.39466    1.667020    1.630330   0.6435   73.53 -0.2023  0.0550  0.2573   910.3929  0.148987 -401.840163 -401.833362 -401.832417 -401.870969  28.400 -1733.093262 -1744.823915 -1754.899200 -1609.546780
37136    gdb_37137            C1CC23NC2(C1)C1NC31       3.12014    1.682000    1.665560   2.0911   77.63 -0.2341  0.0880  0.3221   924.7810  0.163284 -381.997072 -381.990401 -381.989457 -382.027693  28.331 -1819.284133 -1831.984915 -1842.653823 -1688.883998
37137    gdb_37138            C1CC23NC2(C1)C1OC31       3.14695    1.686810    1.666850   0.9786   73.16 -0.2408  0.0707  0.3115   907.1929  0.150391 -401.877935 -401.871306 -401.870362 -401.908586  27.727 -1756.795532 -1768.634117 -1778.710029 -1633.151786
37138    gdb_37139            C1CC23OC2(C1)C1NC31       3.24108    1.678250    1.633820   1.4373   73.76 -0.2390  0.0794  0.3185   914.9868  0.150189 -401.876988 -401.870349 -401.869405 -401.907643  27.788 -1756.201281 -1768.033590 -1778.109502 -1632.560045
37139    gdb_37140            C1CC23OC2(C1)C1OC31       3.27255    1.680280    1.631760   0.6089   69.50 -0.2525  0.0618  0.3143   898.2969  0.137280 -421.756867 -421.750277 -421.749333 -421.787544  27.171 -1693.095211 -1704.069715 -1713.552631 -1576.205344
37140    gdb_37141              C1OCC23NC12C1NC31       3.19680    1.730040    1.706690   3.9321   70.40 -0.2382  0.0704  0.3085   874.2054  0.139279 -417.909540 -417.903080 -417.902136 -417.940094  26.658 -1628.023782 -1639.079236 -1648.562152 -1510.696542
37141    gdb_37142              C1OCC23NC12C1OC31       3.22543    1.731880    1.711950   2.6377   66.07 -0.2499  0.0580  0.3079   856.7818  0.126366 -437.789813 -437.783393 -437.782449 -437.820402  26.048 -1565.164951 -1575.356952 -1584.246872 -1454.597237
37142    gdb_37143              C1OCC23OC12C1NC31       3.32474    1.701120    1.696520   3.0261   66.59 -0.2438  0.0604  0.3041   864.2342  0.126144 -437.787752 -437.781335 -437.780391 -437.818317  26.111 -1563.871655 -1574.065538 -1582.955458 -1453.288881
37143    gdb_37144              C1OCC23OC12C1OC31       3.35565    1.704170    1.695770   1.3727   62.45 -0.2553  0.0462  0.3015   847.5174  0.113210 -457.666988 -457.660614 -457.659670 -457.697586  25.493 -1500.362096 -1509.694410 -1517.991334 -1396.537595
37144    gdb_37145            C1C2C1C13CC4C1C2C34       3.86718    1.827710    1.597060   0.2427   82.24 -0.2462  0.0917  0.3379   890.0820  0.162395 -348.645418 -348.639551 -348.638607 -348.675108  26.583 -1896.169046 -1909.375600 -1920.044508 -1765.800913
37145    gdb_37146            C1C2C1C13CC4C1C2N34       3.93457    1.884830    1.649670   1.6044   78.77 -0.2250  0.0794  0.3044   859.2239  0.150663 -364.685724 -364.679970 -364.679026 -364.715331  25.834 -1772.857252 -1785.245535 -1795.321447 -1648.814410
37146    gdb_37147            C1C2C1C13CC4C1N2C34       3.97914    1.876460    1.635380   1.5434   78.18 -0.2150  0.0786  0.2936   860.4911  0.150403 -364.670567 -364.664789 -364.663845 -364.700188  25.969 -1763.346098 -1775.719321 -1785.795233 -1639.312042
37147    gdb_37148            C1C2C1C13CN4C1C2C34       4.00759    1.826600    1.607010   2.0379   78.12 -0.2229  0.0848  0.3077   869.0986  0.150595 -364.672478 -364.666695 -364.665751 -364.702133  25.888 -1764.545268 -1776.915353 -1786.991265 -1640.532547
37148    gdb_37149            C1C2C1C13NC4C1N2C34       3.99667    1.903550    1.654560   1.5338   74.35 -0.2175  0.0546  0.2720   836.1137  0.138729 -380.697245 -380.691571 -380.690626 -380.726804  25.390 -1631.482612 -1643.031915 -1652.514204 -1513.787024
37149    gdb_37150            C1C2C1C13OC4C1C2C34       3.89457    1.882950    1.634670   2.1829   73.93 -0.2280  0.0673  0.2953   843.3981  0.137784 -384.549269 -384.543556 -384.542611 -384.578869  25.593 -1699.501450 -1711.026908 -1720.509196 -1582.191780
37150    gdb_37151            C1C2C1C13OC4C1N2C34       4.00402    1.926250    1.668990   1.2948   70.12 -0.2271  0.0456  0.2727   816.1183  0.125540 -400.569707 -400.564068 -400.563124 -400.599251  25.039 -1563.722308 -1574.405021 -1583.294941 -1452.754871
37151    gdb_37152          C1C2C3C4C5CC4(C35)N12       3.87122    1.914590    1.655270   1.3435   78.56 -0.2293  0.0814  0.3108   853.6819  0.150657 -364.682293 -364.676578 -364.675634 -364.711870  25.695 -1770.704269 -1783.117024 -1793.192936 -1646.642602
37152    gdb_37153            C1C2C3C4C5NC5C13C24       3.93218    1.852770    1.615040   1.5143   78.78 -0.2283  0.0807  0.3090   865.3580  0.151016 -364.684616 -364.678898 -364.677954 -364.714224  25.716 -1772.161972 -1784.572845 -1794.648757 -1648.119758
37153    gdb_37154            C1C2C3C4C5NC5C13N24       4.03918    1.887220    1.653120   1.0516   74.93 -0.2244  0.0709  0.2953   838.8028  0.139215 -380.723741 -380.718103 -380.717159 -380.753298  25.056 -1648.109090 -1659.680984 -1669.163900 -1530.412247
37154    gdb_37155            C1C2C3C4C5OC5C13C24       3.96514    1.866030    1.624480   1.8230   74.38 -0.2505  0.0674  0.3178   845.3559  0.138246 -384.566781 -384.561152 -384.560208 -384.596362  24.976 -1710.490388 -1722.068556 -1731.551472 -1593.168795
37155    gdb_37156            C1C2C3C4C5OC5C13N24       4.07237    1.899710    1.662060   0.7506   70.62 -0.2356  0.0549  0.2905   819.3883  0.126400 -400.604644 -400.599095 -400.598151 -400.634172  24.320 -1585.645590 -1596.384779 -1605.274699 -1474.668113
37156    gdb_37157          C1C2C3C4N5CC4(C35)N12       4.01371    1.909000    1.662960   1.3798   74.57 -0.2242  0.0731  0.2972   833.8898  0.138785 -380.709402 -380.703761 -380.702816 -380.738953  25.028 -1639.111239 -1650.681250 -1660.163538 -1521.410631
37157    gdb_37158            C1C2N1C1C3C4CC23C14       4.02575    1.844860    1.631260   1.4422   78.64 -0.2269  0.0870  0.3139   862.0090  0.150796 -364.682516 -364.676795 -364.675851 -364.712109  25.649 -1770.844203 -1783.253194 -1793.329106 -1646.792576
37158    gdb_37159            C1C2N1C1C3C4OC23C14       4.05048    1.900100    1.669590   1.2885   70.49 -0.2301  0.0611  0.2912   815.9762  0.126016 -400.584256 -400.578669 -400.577725 -400.613771  24.740 -1572.851936 -1583.567280 -1592.457200 -1461.866302
37159    gdb_37160            C1C2N1C1C3N4CC23C14       4.17264    1.844330    1.641470   1.7667   74.66 -0.2312  0.0752  0.3064   841.2789  0.138855 -380.707646 -380.701997 -380.701053 -380.737208  25.007 -1638.009333 -1649.574324 -1659.057240 -1520.315628
37160    gdb_37161            C1N2C3C4C5NC5C13C24       4.07694    1.853090    1.626420   2.9431   74.69 -0.2207  0.0735  0.2942   844.0742  0.139159 -380.711512 -380.705875 -380.704931 -380.741085  25.041 -1640.435283 -1652.007804 -1661.490720 -1522.748480
37161    gdb_37162            C1N2C3C4C5OC5C13C24       4.11112    1.866130    1.635340   1.9180   70.40 -0.2263  0.0593  0.2856   824.3500  0.126357 -400.592890 -400.587340 -400.586396 -400.622438  24.307 -1578.269849 -1589.008410 -1597.898330 -1467.304922
37162    gdb_37163            N1C2C1C13OC4C1C2C34       3.96623    1.907810    1.653000   2.8116   70.51 -0.2300  0.0599  0.2898   819.0463  0.126329 -400.587685 -400.582123 -400.581178 -400.617201  24.734 -1575.003664 -1585.734696 -1594.623988 -1464.018658
37163    gdb_37164            O1C2C1C13OC4C1C2C34       4.00252    1.920300    1.662280   2.5284   66.22 -0.2403  0.0476  0.2879   799.6398  0.113509 -420.468827 -420.463351 -420.462407 -420.498318  23.998 -1512.690138 -1522.586583 -1530.883507 -1408.427008
37164    gdb_37165              C1C2C1C13CC2C1CO3       3.31686    1.757610    1.587410   1.6982   77.52 -0.2377  0.0740  0.3117   914.6441  0.162370 -385.787385 -385.781216 -385.780272 -385.817391  27.569 -1848.578763 -1861.595182 -1872.264090 -1718.152900
37165    gdb_37166              C1C2C1C13CCC1C2C3       3.26833    1.692430    1.546630   0.1382   85.31 -0.2439  0.0928  0.3367   966.0892  0.186373 -349.874004 -349.867565 -349.866621 -349.904185  29.117 -2039.266198 -2053.890923 -2065.745823 -1895.835211
37166    gdb_37167              C1C2C1C13CCC1C2O3       3.49816    1.703850    1.582630   1.5906   77.72 -0.2383  0.0917  0.3300   924.0734  0.161797 -385.801303 -385.794975 -385.794031 -385.831453  27.989 -1857.312433 -1870.229079 -1880.897987 -1726.976932
37167    gdb_37168              C1C2C1C13CN2C1CO3       3.41531    1.789770    1.611880   0.7835   73.86 -0.2192  0.0542  0.2735   888.0806  0.150346 -401.804023 -401.797929 -401.796985 -401.833980  26.989 -1710.415086 -1722.589389 -1732.665301 -1586.335849
37168    gdb_37169              C1C2C1C13COC1C2C3       3.40410    1.723070    1.580140   1.9274   77.74 -0.2419  0.0699  0.3117   916.4051  0.162491 -385.789229 -385.783045 -385.782101 -385.819265  27.448 -1849.735890 -1862.742896 -1873.411804 -1719.328852
37169    gdb_37170              C1C2C1C13COC1C2N3       3.48002    1.726960    1.599490   3.1156   74.08 -0.2284  0.0660  0.2944   896.5369  0.150887 -401.825718 -401.819618 -401.818673 -401.855725  26.804 -1724.028894 -1736.199431 -1746.274716 -1599.981033
37170    gdb_37171              C1C2C1C13COC1C2O3       3.60300    1.728650    1.618050   2.6577   70.25 -0.2479  0.0611  0.3090   877.7742  0.137795 -421.709790 -421.703735 -421.702791 -421.739782  26.302 -1663.553969 -1674.864192 -1684.347108 -1546.234259
37171    gdb_37172            C1C2C3CC4(CCC34)N12       3.28634    1.770970    1.592490   1.3665   81.73 -0.2193  0.0819  0.3012   929.6701  0.174567 -365.910316 -365.904012 -365.903068 -365.940398  28.285 -1913.448133 -1927.268392 -1938.530296 -1776.332397
37172    gdb_37173            C1C2C3CC4(COC34)N12       3.42609    1.798970    1.624770   1.1571   74.20 -0.2306  0.0562  0.2868   881.6790  0.150524 -401.822511 -401.816446 -401.815502 -401.852462  26.681 -1722.016473 -1734.208973 -1744.284885 -1597.933471
37173    gdb_37174              C1C2N1C1CC22CCC12       3.78983    1.616480    1.483330   1.5748   82.17 -0.2231  0.0790  0.3021   959.2779  0.174501 -365.907996 -365.901653 -365.900709 -365.938110  28.395 -1911.992313 -1925.788098 -1937.050002 -1774.896656
37174    gdb_37175              C1C2N1C1CC22COC12       3.97368    1.636460    1.516780   2.0198   74.50 -0.2345  0.0564  0.2909   909.1139  0.150484 -401.822701 -401.816597 -401.815652 -401.852687  26.781 -1722.135700 -1734.303727 -1744.379011 -1598.074660
37175    gdb_37176              C1C2N1C1CC22OCC12       3.84364    1.670450    1.530250   1.0139   74.46 -0.2285  0.0575  0.2861   906.6556  0.150341 -401.819139 -401.813037 -401.812093 -401.849100  26.947 -1719.900513 -1732.069795 -1742.145707 -1595.823785
37176    gdb_37177            C1CC23CC(C4NC24)C13       3.73580    1.615540    1.467000   1.5472   82.03 -0.2222  0.0809  0.3032   961.6468  0.174786 -365.913073 -365.906755 -365.905810 -365.943188  28.381 -1915.178176 -1928.989649 -1940.250925 -1778.083147
37177    gdb_37178            C1CC23CC(C4NC24)N13       3.82369    1.660740    1.515320   0.5117   78.52 -0.2104  0.0807  0.2910   928.9094  0.162739 -381.951393 -381.945179 -381.944234 -381.981416  27.759 -1790.620149 -1803.607703 -1814.275984 -1659.844764
37178    gdb_37179            C1CC23CC(C4OC24)C13       3.76613    1.623960    1.474510   1.9713   77.63 -0.2482  0.0698  0.3180   941.2037  0.162031 -385.796841 -385.790609 -385.789665 -385.826931  27.639 -1854.512488 -1867.489374 -1878.158282 -1724.139336
37179    gdb_37180            C1CC23CC(C4OC24)N13       3.85321    1.669530    1.523310   1.5233   74.14 -0.2187  0.0690  0.2877   908.8018  0.149950 -401.834210 -401.828080 -401.827135 -401.864210  27.022 -1729.357701 -1741.509412 -1751.584697 -1605.305446
37180    gdb_37181            C1CC23OC(C4NC24)C13       3.99194    1.659000    1.505450   3.0914   75.05 -0.2279  0.0732  0.3011   916.4874  0.149957 -401.837800 -401.831582 -401.830638 -401.867900  27.201 -1731.610458 -1743.706949 -1753.782861 -1607.620955
37181    gdb_37182            C1CC23OC(C4OC24)C13       4.02420    1.666490    1.512180   3.1923   70.68 -0.2457  0.0636  0.3093   896.7541  0.137221 -421.720036 -421.713912 -421.712968 -421.750108  26.431 -1669.983427 -1681.250351 -1690.733267 -1552.713917
37182    gdb_37183              C1NC2C3OC12C1NC31       3.59938    1.739820    1.627410   2.4996   70.69 -0.2189  0.0705  0.2894   873.4445  0.138839 -417.870414 -417.864350 -417.863406 -417.900393  26.482 -1603.471865 -1614.775812 -1624.258728 -1485.783807
37183    gdb_37184              C1NC2C3OC12C1OC31       3.62757    1.749890    1.639110   1.2164   66.49 -0.2274  0.0620  0.2894   853.5966  0.126011 -437.751759 -437.745779 -437.744835 -437.781713  25.768 -1541.285723 -1551.753828 -1560.643748 -1430.319542
37184    gdb_37185            C1OC23CC(C4NC24)C13       3.79430    1.669060    1.513290   2.4910   74.15 -0.2264  0.0599  0.2863   908.9141  0.150664 -401.825079 -401.819017 -401.818073 -401.855025  26.905 -1723.627916 -1735.822298 -1745.898210 -1599.541776
37185    gdb_37186            C1OC23CC(C4OC24)C13       3.82942    1.677220    1.521310   2.5206   69.83 -0.2448  0.0493  0.2941   888.9038  0.137902 -421.707824 -421.701847 -421.700903 -421.737748  26.157 -1662.320287 -1673.679455 -1683.162371 -1544.957906
37186    gdb_37187              C1OC2C3CC12C1NC31       3.45894    1.745950    1.603030   3.0142   74.21 -0.2267  0.0694  0.2961   890.4962  0.150974 -401.829500 -401.823450 -401.822506 -401.859462  26.645 -1726.402133 -1738.604046 -1748.679958 -1602.326034
37187    gdb_37188              C1OC2C3CC12C1OC31       3.48884    1.756160    1.615060   2.2348   70.01 -0.2471  0.0630  0.3101   870.4155  0.138166 -421.712327 -421.706365 -421.705421 -421.742263  25.904 -1665.145960 -1676.514540 -1685.997456 -1547.791109
37188    gdb_37189              C1OC2C3NC12C1NC31       3.53738    1.748290    1.621780   3.9714   70.78 -0.2294  0.0637  0.2931   871.1936  0.139290 -417.865305 -417.859336 -417.858392 -417.895238  26.021 -1600.265922 -1611.629482 -1621.112398 -1482.548998
37189    gdb_37190              C1OC2C3NC12C1OC31       3.56580    1.758140    1.633290   2.6852   66.55 -0.2398  0.0550  0.2948   851.4345  0.126448 -437.746935 -437.741043 -437.740099 -437.776847  25.321 -1538.258620 -1548.781946 -1557.671866 -1427.266083
37190    gdb_37191              C1OC2C3OC12C1NC31       3.66258    1.749200    1.640580   3.1098   66.85 -0.2391  0.0604  0.2995   852.6719  0.126193 -437.748680 -437.742753 -437.741809 -437.778602  25.531 -1539.353623 -1549.854986 -1558.744906 -1428.367361
37191    gdb_37192              C1OC2C3OC12C1OC31       3.69147    1.759330    1.652380   1.5645   62.72 -0.2488  0.0500  0.2988   832.9873  0.113371 -457.629510 -457.623667 -457.622723 -457.659408  24.801 -1476.844314 -1486.509835 -1494.806759 -1372.580556
37192    gdb_37193              C1C2C1C13CCC21CC3       2.59383    1.961520    1.675770   0.1404   84.26 -0.2086  0.0773  0.2859   943.0242  0.184601 -349.871215 -349.864164 -349.863220 -349.901993  30.529 -2037.516075 -2051.756765 -2063.611665 -1894.459711
37193    gdb_37194              C1C2C1C13CCC21CO3       2.68636    2.014350    1.708670   1.7219   76.89 -0.2233  0.0590  0.2823   895.9766  0.160770 -385.791082 -385.784316 -385.783372 -385.821651  28.858 -1850.898664 -1863.540460 -1874.209368 -1720.826088
37194    gdb_37195              C1C2C1C13COC21CO3       2.82299    2.050640    1.741490   1.4749   69.63 -0.2364  0.0355  0.2719   850.8570  0.136982 -421.706746 -421.700261 -421.699317 -421.737134  27.183 -1661.643832 -1672.684225 -1682.167141 -1544.572615
37195    gdb_37196              C1C2N1C13CCC21CC3       2.61219    2.020840    1.709760   1.5689   80.58 -0.2034  0.0602  0.2636   915.0918  0.172620 -365.905823 -365.898846 -365.897902 -365.936537  29.939 -1910.628736 -1924.026680 -1935.288584 -1773.909585
37196    gdb_37197              C1C2N1C13CCC21OC3       2.70280    2.071680    1.738020   1.9371   73.27 -0.2156  0.0436  0.2591   869.8160  0.148822 -401.822720 -401.816031 -401.815087 -401.853220  28.267 -1722.147622 -1733.948557 -1744.024469 -1598.409123
37197    gdb_37198              C1CC23CCC12C1NC31       2.62792    1.989940    1.699700   1.4575   81.14 -0.2108  0.0760  0.2869   917.6488  0.173053 -365.911162 -365.904175 -365.903231 -365.941978  29.805 -1913.979006 -1927.370676 -1938.632580 -1777.323861
37198    gdb_37199              C1CC23CCC12C1OC31       2.64481    2.003990    1.713550   1.7119   77.02 -0.2238  0.0662  0.2900   897.9211  0.160204 -385.795385 -385.788439 -385.787495 -385.826265  29.094 -1853.598835 -1866.127680 -1876.796588 -1723.721415
37199    gdb_37200              C1CC23OCC12C1NC31       2.71587    2.048250    1.733060   1.8395   73.73 -0.2255  0.0561  0.2815   870.7443  0.149310 -401.830090 -401.823408 -401.822464 -401.860663  28.094 -1726.772364 -1738.577690 -1748.653602 -1603.079672
37200    gdb_37201              C1CC23OCC12C1OC31       2.73061    2.063850    1.746470   1.2715   69.70 -0.2396  0.0499  0.2894   851.4367  0.136517 -421.712986 -421.706369 -421.705425 -421.743579  27.350 -1665.559488 -1676.517050 -1685.999966 -1548.616911
37201    gdb_37202              C1NC23CNC12C1NC31       2.74637    2.050190    1.739490   3.3645   73.97 -0.2061  0.0572  0.2633   865.6986  0.150524 -397.985464 -397.978753 -397.977809 -398.015990  28.467 -1663.395837 -1675.182339 -1685.258251 -1539.313462
37202    gdb_37203              C1NC23CNC12C1OC31       2.76332    2.064720    1.752910   2.1043   69.99 -0.2163  0.0480  0.2644   846.5181  0.137697 -417.868583 -417.861948 -417.861004 -417.899092  27.754 -1602.322896 -1613.268536 -1622.751452 -1484.967418
37203    gdb_37204              C1NC23COC12C1NC31       2.79050    2.068500    1.750430   2.7761   69.98 -0.2133  0.0465  0.2598   846.1019  0.138051 -417.865086 -417.858545 -417.857601 -417.895532  27.401 -1600.128497 -1611.133123 -1620.616039 -1482.733486
37204    gdb_37205              C1NC23COC12C1OC31       2.80701    2.083040    1.763750   1.3425   66.08 -0.2233  0.0383  0.2616   827.1237  0.125213 -437.747343 -437.740875 -437.739930 -437.777783  26.680 -1538.514644 -1548.676524 -1557.565817 -1427.853431
37205    gdb_37206              C1OC23COC12C1NC31       2.85463    2.075540    1.760880   2.4772   66.51 -0.2359  0.0342  0.2702   828.1718  0.125463 -437.741710 -437.735364 -437.734420 -437.772013  26.377 -1534.979885 -1545.218322 -1554.108242 -1424.232704
37206    gdb_37207              C1OC23COC12C1OC31       2.87393    2.090690    1.774670   1.5525   62.56 -0.2541  0.0256  0.2797   809.0127  0.112667 -457.623979 -457.617703 -457.616759 -457.654290  25.619 -1473.373562 -1482.767371 -1491.064295 -1369.368965
37207    gdb_37208             C1C2C1C1=CCC3C2C13       3.17018    1.934960    1.607790   0.4781   83.46 -0.2269 -0.0093  0.2176   899.3255  0.162758 -348.681460 -348.675266 -348.674321 -348.711517  27.374 -1918.785725 -1931.787084 -1942.455365 -1788.647889
37208    gdb_37209             C1C=C2C3NC3C3C1C23       3.18839    1.985220    1.649360   1.1890   80.31 -0.2225 -0.0099  0.2126   869.8660  0.151160 -364.721252 -364.715145 -364.714201 -364.751294  26.612 -1795.151392 -1807.318164 -1817.394076 -1671.381517
37209    gdb_37210             C1C=C2C3NC3C3C2N13       3.26617    2.021400    1.693940   2.0018   76.27 -0.2168 -0.0215  0.1953   839.5117  0.139084 -380.750766 -380.744738 -380.743794 -380.780761  25.943 -1665.067521 -1676.394686 -1685.877602 -1547.645527
37210    gdb_37211             C1C=C2C3OC3C3C1C23       3.20243    2.010810    1.666830   1.6117   75.89 -0.2312 -0.0207  0.2105   848.5846  0.138322 -384.604336 -384.598289 -384.597345 -384.634375  25.955 -1734.056488 -1745.372358 -1754.855274 -1617.022295
37211    gdb_37212             C1C=C2C3OC3C3C2N13       3.28050    2.046930    1.711150   1.0308   71.93 -0.2321 -0.0327  0.1994   818.7674  0.126205 -400.632952 -400.626984 -400.626039 -400.662948  25.293 -1603.409114 -1613.885377 -1622.774670 -1492.725312
37212    gdb_37213             C1N=C2C3NC3C3C1N23       3.37960    2.053180    1.671330   2.5430   71.87 -0.2372 -0.0272  0.2099   826.2927  0.127885 -396.822850 -396.816992 -396.816047 -396.852764  24.792 -1561.696709 -1572.241370 -1581.130662 -1450.601260
37213    gdb_37214             C1N=C2C3OC3C3C1N23       3.39533    2.083910    1.691100   2.3756   67.73 -0.2449 -0.0373  0.2077   804.6717  0.115126 -416.704707 -416.698931 -416.697986 -416.734601  24.050 -1499.831851 -1509.539415 -1517.835712 -1395.461417
37214    gdb_37215               C1C2C1C1=CCCCC21       3.23032    1.485660    1.200500   0.4143   88.56 -0.2178  0.0280  0.2458  1102.8508  0.185611 -349.931621 -349.924154 -349.923210 -349.963455  30.678 -2075.421384 -2089.401030 -2101.255930 -1933.027669
37215    gdb_37216               C1C2C1C1=CCCOC21       3.31423    1.571030    1.267520   1.2458   81.77 -0.2257  0.0156  0.2413  1032.4960  0.161439 -385.851094 -385.843880 -385.842936 -385.882712  29.144 -1888.556734 -1900.917406 -1911.586314 -1759.142415
37216    gdb_37217               C1C2C1C1=CCOCC21       3.37176    1.525010    1.243580   1.6616   81.48 -0.2260  0.0163  0.2423  1041.2354  0.161426 -385.843980 -385.836697 -385.835753 -385.875897  29.130 -1884.092635 -1896.410009 -1907.078917 -1754.865942
37217    gdb_37218               C1C2C3CCCN=C3N12       3.26306    1.597640    1.285660   3.4980   79.17 -0.2310  0.0082  0.2392  1021.4735  0.162554 -382.030688 -382.023528 -382.022584 -382.062247  28.786 -1840.378475 -1852.772406 -1863.441314 -1710.566944
37218    gdb_37219               C1C2C3OCCN=C3N12       3.51752    1.643430    1.296030   2.0684   72.94 -0.2272 -0.0019  0.2253   974.9051  0.138674 -417.944785 -417.937997 -417.937053 -417.975857  27.074 -1650.140337 -1660.989968 -1670.472884 -1533.138146
37219    gdb_37220               C1C2N1C1COCC=C21       3.38632    1.584970    1.291890   1.2596   77.39 -0.2323  0.0022  0.2346   997.7080  0.149690 -401.878174 -401.871079 -401.870135 -401.909743  28.294 -1756.945506 -1768.491672 -1778.567584 -1633.877814
37220    gdb_37221               C1CC=C2C3NC3C2C1       3.27687    1.500830    1.210410   1.4550   85.14 -0.2198  0.0207  0.2405  1078.4134  0.174024 -365.966800 -365.959397 -365.958453 -365.998784  29.963 -1948.892352 -1962.022978 -1973.284882 -1812.970137
37221    gdb_37222               C1CC=C2C3NC3C2O1       3.30647    1.597780    1.291970   1.8177   78.33 -0.2240  0.0082  0.2322  1004.7056  0.149854 -401.884048 -401.877003 -401.876058 -401.915454  28.405 -1760.631494 -1772.209035 -1782.284320 -1637.461518
37222    gdb_37223               C1CC=C2C3OC3C2C1       3.30603    1.510370    1.214840   1.6515   80.79 -0.2372  0.0109  0.2481  1056.9746  0.161270 -385.850053 -385.842707 -385.841763 -385.882233  29.200 -1887.903497 -1900.181338 -1910.850246 -1758.841839
37223    gdb_37224               C1CC=C2C3OC3C2O1       3.33208    1.611260    1.298410   1.9609   73.99 -0.2381 -0.0014  0.2367   983.1880  0.137097 -421.766438 -421.759477 -421.758533 -421.797850  27.644 -1699.101099 -1709.842798 -1719.325714 -1582.672452
37224    gdb_37225               C1OCC2C3NC3C2=C1       3.61368    1.486320    1.208800   2.2316   78.63 -0.2265  0.0123  0.2388  1034.3040  0.150167 -401.883471 -401.876537 -401.875592 -401.914616  28.213 -1760.269422 -1771.916616 -1781.991901 -1636.935665
37225    gdb_37226               C1OCC2C3OC3C2=C1       3.64075    1.499330    1.215780   1.3268   74.40 -0.2442  0.0029  0.2472  1011.3261  0.137447 -421.766662 -421.759834 -421.758890 -421.797768  27.423 -1699.241661 -1710.066819 -1719.549735 -1582.620996
37226    gdb_37227              C1C2C1C1C2C11CCC1       3.86451    1.308650    1.163770   0.1953   85.76 -0.2011  0.0719  0.2731  1135.6744  0.183601 -349.864763 -349.857125 -349.856181 -349.897060  31.344 -2033.467387 -2047.339729 -2059.194629 -1891.364209
37227    gdb_37228              C1C2C1C1C2C11CCO1       3.96818    1.386470    1.227080   1.6886   79.00 -0.2082  0.0724  0.2806  1065.1599  0.159886 -385.790411 -385.783094 -385.782150 -385.822194  29.607 -1850.477605 -1862.773644 -1873.442552 -1721.166826
37228    gdb_37229              C1C2C1C1C2C11COC1       4.00344    1.312110    1.168550   2.1701   78.04 -0.2140  0.0673  0.2813  1087.4800  0.159956 -385.783125 -385.775834 -385.774890 -385.814807  29.461 -1845.905575 -1858.217929 -1868.886837 -1716.531417
37229    gdb_37230              C1C2C1N1C2C11COC1       4.07390    1.361320    1.204050   2.4041   74.70 -0.2252  0.0531  0.2783  1048.5321  0.148205 -401.823798 -401.816652 -401.815708 -401.855335  28.635 -1722.824077 -1734.338240 -1744.414152 -1599.736304
37230    gdb_37231            C1C2C3C(N12)C31CCC1       4.74498    1.189280    1.131100   1.4044   83.55 -0.2290  0.0827  0.3117  1151.3971  0.172498 -365.931001 -365.923606 -365.922662 -365.962842  29.965 -1926.428157 -1939.563803 -1950.825707 -1790.416209
37231    gdb_37232            C1C2C3C(N12)C31CCO1       5.08272    1.200880    1.145760   1.1216   76.18 -0.2229  0.0730  0.2959  1103.7302  0.148529 -401.851870 -401.844678 -401.843734 -401.883688  28.448 -1740.439510 -1751.924807 -1762.000719 -1617.528067
37232    gdb_37233            C1C2C3C(N12)C31COC1       5.06520    1.167860    1.112770   2.6750   75.80 -0.2392  0.0769  0.3161  1117.3611  0.148735 -401.847087 -401.839910 -401.838966 -401.878917  28.140 -1737.438134 -1748.932844 -1759.008756 -1614.534221
37233    gdb_37234            C1CC2(C1)C1C3NC3C21       3.88964    1.352560    1.197990   1.6000   82.48 -0.2011  0.0676  0.2686  1095.5731  0.171856 -365.905237 -365.897749 -365.896805 -365.937318  30.611 -1910.261015 -1923.338303 -1934.600207 -1774.399669
37234    gdb_37235            C1CC2(C1)C1C3OC3C21       3.91765    1.375560    1.217890   1.6795   78.31 -0.2235  0.0536  0.2771  1066.2201  0.159176 -385.791197 -385.783820 -385.782875 -385.823187  29.828 -1850.970827 -1863.229216 -1873.897496 -1721.789942
37235    gdb_37236            C1CC2(O1)C1C3NC3C21       4.09086    1.383820    1.230830   2.0348   75.21 -0.2091  0.0691  0.2782  1039.2479  0.148129 -401.828314 -401.821151 -401.820207 -401.859872  28.977 -1725.657908 -1737.161403 -1747.237315 -1602.583312
37236    gdb_37237            C1CC2(O1)C1C3OC3C21       4.11977    1.406500    1.250170   0.6401   71.12 -0.2313  0.0537  0.2850  1010.8971  0.135376 -421.713629 -421.706557 -421.705613 -421.745160  28.230 -1665.962976 -1676.635022 -1686.117938 -1549.609003
37237    gdb_37238              C1OCC11C2C3NC3C12       4.01767    1.369450    1.211390   3.6589   74.79 -0.2146  0.0612  0.2758  1042.2915  0.148405 -401.825226 -401.818125 -401.817181 -401.856702  28.641 -1723.720160 -1735.262560 -1745.338472 -1600.594109
37238    gdb_37239              C1OCC11C2C3OC3C12       4.05190    1.390830    1.230050   3.2161   70.71 -0.2375  0.0458  0.2833  1014.7065  0.135684 -421.710058 -421.703041 -421.702097 -421.741530  27.875 -1663.722142 -1674.428700 -1683.911616 -1547.331145
37239    gdb_37240              C1C2C1C1C2CC11CC1       3.35338    1.468730    1.323000   0.2642   85.32 -0.2309  0.0824  0.3134  1058.4150  0.184055 -349.884679 -349.877328 -349.876384 -349.916098  31.044 -2045.964857 -2060.017293 -2071.872193 -1903.310726
37240    gdb_37241              C1C2C1C1C2CC11CO1       3.42129    1.517230    1.359340   1.7642   78.14 -0.2369  0.0665  0.3035  1005.6522  0.160142 -385.810004 -385.802919 -385.801975 -385.841282  29.354 -1862.772389 -1875.214010 -1885.882918 -1733.144717
37241    gdb_37242              C1C2C1C1C2OC11CC1       3.61634    1.490230    1.369850   1.6892   78.21 -0.2258  0.0707  0.2965  1007.7670  0.159949 -385.809945 -385.802855 -385.801911 -385.841159  29.585 -1862.735366 -1875.173850 -1885.842758 -1733.067534
37242    gdb_37243            C1C2C1N1CC3(CN3)C21       3.53561    1.500660    1.360100   1.0062   78.48 -0.2187  0.0614  0.2801  1005.5233  0.161318 -381.961521 -381.954497 -381.953553 -381.992703  29.099 -1796.975560 -1809.454832 -1820.123740 -1666.927458
37243    gdb_37244            C1C2C1N1CC3(CO3)C21       3.53808    1.538640    1.384030   0.4976   74.82 -0.2243  0.0599  0.2841   977.5430  0.148616 -401.844970 -401.838065 -401.837121 -401.876086  28.325 -1736.109698 -1747.775090 -1757.851002 -1612.757743
37244    gdb_37245              C1CC11CC2C3CN3C12       3.38465    1.514290    1.349390   1.6608   81.82 -0.2195  0.0714  0.2909  1024.8480  0.172509 -365.922834 -365.915620 -365.914675 -365.954116  30.154 -1921.303291 -1934.552516 -1945.813793 -1784.940565
37245    gdb_37246              C1CC11CC2C3OC3C12       3.48074    1.504660    1.359220   1.6518   78.35 -0.2493  0.0708  0.3201  1007.6218  0.159692 -385.808891 -385.801724 -385.800779 -385.840318  29.535 -1862.073972 -1874.464137 -1885.132417 -1732.539799
37246    gdb_37247              C1CC11OC2C3CN3C12       3.65283    1.532180    1.394140   0.4205   74.77 -0.2256  0.0534  0.2790   976.0685  0.148317 -401.846110 -401.839151 -401.838207 -401.877202  28.710 -1736.825058 -1748.456565 -1758.532477 -1613.458043
37247    gdb_37248              C1CC11OC2C3NC3C12       3.61626    1.532710    1.394200   2.8776   75.18 -0.2203  0.0659  0.2861   979.2415  0.148194 -401.844029 -401.837053 -401.836108 -401.875159  28.876 -1735.519212 -1747.140051 -1757.215335 -1612.176043
37248    gdb_37249              C1CC11OC2C3OC3C12       3.65674    1.557180    1.414060   2.6207   71.23 -0.2290  0.0539  0.2829   953.6566  0.135450 -421.728284 -421.721405 -421.720460 -421.759390  28.078 -1675.159121 -1685.952276 -1695.434564 -1558.538456
37249    gdb_37250            C1C2C3CC4(CN4)C3N12       3.44392    1.526730    1.363180   3.0059   78.32 -0.2212  0.0633  0.2846  1000.5045  0.161243 -381.962576 -381.955504 -381.954559 -381.993790  29.253 -1797.637582 -1810.086734 -1820.755014 -1667.609560
37250    gdb_37251            C1C2C3CC4(CO4)C3N12       3.45344    1.564080    1.386060   2.5089   74.68 -0.2268  0.0525  0.2793   973.2292  0.148502 -401.846255 -401.839298 -401.838353 -401.877397  28.495 -1736.916047 -1748.548808 -1758.624093 -1613.580408
37251    gdb_37252              C1OC11CC2C3NC3C12       3.53711    1.490200    1.346290   2.9384   74.58 -0.2263  0.0648  0.2911   990.7826  0.148480 -401.849949 -401.842961 -401.842017 -401.881210  28.691 -1739.234065 -1750.847374 -1760.923286 -1615.973099
37252    gdb_37253              C1OC11CC2C3OC3C12       3.57404    1.513320    1.363930   1.8681   70.70 -0.2484  0.0630  0.3114   965.4948  0.135671 -421.734302 -421.727392 -421.726448 -421.765586  27.933 -1678.935470 -1689.709172 -1699.192088 -1562.426501
37253    gdb_37254            C1C2C1C1C3C4C2C4C13       3.14006    2.078880    1.670370   0.2666   79.86 -0.2072  0.0807  0.2879   869.7938  0.163080 -348.687161 -348.681163 -348.680219 -348.716989  27.054 -1922.363154 -1935.487505 -1946.156413 -1792.081618
37254    gdb_37255            C1C2C1C1C3C4C2C4N13       3.22243    2.102260    1.695170   1.6372   76.22 -0.2153  0.0687  0.2839   845.5279  0.151344 -364.727363 -364.721461 -364.720517 -364.757157  26.188 -1798.986099 -1811.281511 -1821.357423 -1675.060602
37255    gdb_37256          C1C2C1N1C3C4C(C13)N24       3.21907    2.258120    1.799740   0.4099   72.89 -0.2105  0.0533  0.2638   801.8817  0.138655 -380.755897 -380.750137 -380.749193 -380.785533  25.545 -1668.287270 -1679.782607 -1689.265523 -1550.640000
37256    gdb_37257            C1C2C3C4C3C3C4N3C12       3.17932    2.168650    1.735420   1.3131   76.32 -0.2133  0.0677  0.2810   834.9344  0.150869 -364.722162 -364.716282 -364.715338 -364.751890  26.324 -1795.722425 -1808.031642 -1818.107554 -1671.755512
37257    gdb_37258            C1C2C3C4C3C3C4C3N12       3.21486    2.141830    1.724330   1.5500   76.52 -0.2020  0.0748  0.2768   836.8649  0.151166 -364.722711 -364.716851 -364.715907 -364.752435  26.163 -1796.066927 -1808.388694 -1818.464606 -1672.097504
37258    gdb_37259          C1C2C3C4C5C(C5N34)N12       3.30154    2.165220    1.749780   1.7981   72.92 -0.2086  0.0608  0.2694   813.0362  0.139423 -380.762048 -380.756291 -380.755347 -380.791731  25.276 -1672.147078 -1683.644298 -1693.127214 -1554.529301
37259    gdb_37260            N1C2C1C1C3C4C2C4N13       3.25986    2.138400    1.710310   1.7298   72.97 -0.2186  0.0639  0.2826   822.8425  0.139938 -380.766510 -380.760755 -380.759811 -380.796215  25.335 -1674.947023 -1686.445498 -1695.928414 -1557.343051
37260    gdb_37261            O1C2C1C1C3C4C2C4C13       3.19367    2.140920    1.699080   2.0821   72.40 -0.2189  0.0690  0.2879   826.3715  0.138938 -384.611486 -384.605724 -384.604780 -384.641203  25.436 -1738.543177 -1750.037887 -1759.520803 -1621.306926
37261    gdb_37262            O1C2C1C1C3C4C2C4N13       3.27681    2.166550    1.725280   1.0787   68.90 -0.2286  0.0548  0.2835   802.2656  0.127108 -400.650112 -400.644447 -400.643503 -400.679787  24.601 -1614.177169 -1624.843567 -1633.733487 -1503.291936
37262    gdb_37263          C1C2C1C1C3C4C(C23)N14       3.64438    1.956990    1.882800   1.7669   75.88 -0.2293  0.0814  0.3107   815.6779  0.151627 -364.732370 -364.726760 -364.725816 -364.761882  25.291 -1802.128037 -1814.606681 -1824.682593 -1678.025582
37263    gdb_37264            C1C2C1C1C3C4C2C1N34       4.00538    1.852580    1.689920   1.9964   75.44 -0.2388  0.0804  0.3192   845.9236  0.152087 -364.744404 -364.738785 -364.737841 -364.773968  25.120 -1809.679480 -1822.152477 -1832.228389 -1685.609656
37264    gdb_37265            C1C2C1C1C3C4C3C1C24       3.57654    1.912530    1.830170   0.1679   79.55 -0.2392  0.0956  0.3348   843.7334  0.163366 -348.691482 -348.685773 -348.684829 -348.721043  26.150 -1925.074620 -1938.380321 -1949.049229 -1794.625539
37265    gdb_37266            C1C2C1C1C3C4C3N1C24       3.67003    1.955310    1.869080   1.5760   75.79 -0.2190  0.0887  0.3078   817.4414  0.151756 -364.728004 -364.722400 -364.721456 -364.757517  25.273 -1799.388333 -1811.870742 -1821.946654 -1675.286505
37266    gdb_37267          C1C2C3C4C5C(C3N45)N12       4.09792    1.904860    1.744620   1.5650   72.05 -0.2321  0.0725  0.3046   813.8908  0.140258 -380.782763 -380.777288 -380.776344 -380.812219  24.232 -1685.145927 -1696.820104 -1706.303020 -1567.385705
37267    gdb_37268          C1C2C3C4C5C(C4N12)N35       3.73517    2.002750    1.931900   1.0066   72.28 -0.2271  0.0710  0.2981   786.5828  0.140006 -380.770121 -380.764664 -380.763720 -380.799531  24.312 -1677.212958 -1688.898430 -1698.381346 -1559.423871
37268    gdb_37269          C1C2C3C4C5C4C(C35)N12       3.66169    1.961290    1.879740   1.6516   75.94 -0.2145  0.0890  0.3035   813.5503  0.151659 -364.730273 -364.724701 -364.723757 -364.759741  25.230 -1800.812151 -1813.314640 -1823.390552 -1676.682085
37269    gdb_37270          N1C2C1C1C3C4C(C23)N14       3.70096    1.988970    1.906230   2.9078   72.66 -0.2250  0.0677  0.2927   792.8579  0.140069 -380.769027 -380.763550 -380.762606 -380.798466  24.472 -1676.526463 -1688.199385 -1697.682301 -1558.755574
37270    gdb_37271            N1C2C1C1C3C4C3N1C24       3.72185    1.989540    1.895170   1.2493   72.54 -0.2205  0.0725  0.2929   793.8673  0.140239 -380.766061 -380.760581 -380.759637 -380.795509  24.465 -1674.665271 -1686.336311 -1695.819227 -1556.900030
37271    gdb_37272          O1C2C1C1C3C4C(C23)N14       3.72386    2.019670    1.928600   3.1297   68.47 -0.2361  0.0575  0.2936   771.5338  0.127310 -400.651633 -400.646249 -400.645305 -400.681037  23.705 -1615.131610 -1625.974338 -1634.864258 -1504.076322
37272    gdb_37273            O1C2C1C1C3C4C2C1N34       4.08209    1.898020    1.720290   1.9230   67.85 -0.2417  0.0777  0.3195   800.8839  0.127927 -400.667160 -400.661780 -400.660835 -400.696612  23.518 -1624.874942 -1635.720180 -1644.609473 -1513.849775
37273    gdb_37274            O1C2C1C1C3C4C3C1C24       3.64686    1.977240    1.878550   1.7779   72.05 -0.2460  0.0739  0.3199   797.9068  0.139162 -384.613985 -384.608501 -384.607556 -384.643440  24.550 -1740.111322 -1751.780480 -1761.262768 -1622.710664
37274    gdb_37275            O1C2C1C1C3C4C3N1C24       3.74467    2.018950    1.916750   0.5100   68.41 -0.2286  0.0617  0.2903   772.6739  0.127453 -400.648271 -400.642888 -400.641944 -400.677680  23.698 -1613.021925 -1623.865280 -1632.755200 -1501.969774
37275    gdb_37276             C1C2C1C1C3C=CC1C23       4.42495    1.565320    1.513640   0.3363   82.13 -0.2171  0.0119  0.2290   931.2515  0.163035 -348.704437 -348.698451 -348.697507 -348.734226  27.066 -1933.203999 -1946.335880 -1957.004788 -1802.897990
37276    gdb_37277             C1C2C1N1C3C=CC1C23       4.53522    1.616880    1.566330   1.4228   78.42 -0.2151  0.0012  0.2163   897.1860  0.150969 -364.730790 -364.724901 -364.723957 -364.760491  26.455 -1801.136573 -1813.440142 -1823.516054 -1677.152717
37277    gdb_37278             C1C2C3C4C=CC3C4N12       4.52696    1.606590    1.548090   1.2478   79.06 -0.2169  0.0064  0.2233   899.5537  0.151298 -364.744256 -364.738403 -364.737459 -364.773956  26.171 -1809.586609 -1821.912768 -1831.988680 -1685.602126
37278    gdb_37279             O1C2C1C1C3C=CC1C23       4.50816    1.596810    1.547120   1.8051   73.94 -0.2261  0.0002  0.2263   883.1966  0.138830 -384.626754 -384.621005 -384.620061 -384.656436  25.486 -1748.123985 -1759.626852 -1769.109768 -1630.865771
37279    gdb_37280              C1C2C1C1C3CCC1C23       4.11101    1.505120    1.444850   0.2045   84.62 -0.2453  0.0965  0.3418   995.1314  0.187430 -349.931987 -349.925693 -349.924748 -349.962134  28.135 -2075.651052 -2090.366766 -2102.221038 -1932.198730
37280    gdb_37281              C1C2C1C1C3COC1C23       4.27935    1.528130    1.477660   1.7530   77.24 -0.2295  0.0953  0.3248   945.7822  0.163289 -385.848863 -385.842811 -385.841867 -385.878848  26.714 -1887.156761 -1900.246599 -1910.915507 -1756.717721
37281    gdb_37282              C1C2C3C4CCC3C4N12       4.20027    1.541450    1.473980   1.4993   81.12 -0.2239  0.0941  0.3180   963.7494  0.175682 -365.970022 -365.963843 -365.962899 -366.000105  27.276 -1950.914186 -1964.812883 -1976.074787 -1813.799077
37282    gdb_37283              C1C2C3C4COC3C4N12       4.37540    1.564780    1.507500   1.0706   73.73 -0.2168  0.0922  0.3090   914.8412  0.151520 -401.885435 -401.879503 -401.878559 -401.915342  25.850 -1761.501849 -1773.777808 -1783.853720 -1637.391237
37283    gdb_37284              C1CC2C3C4OC4C2C13       4.17786    1.536630    1.477260   1.9689   76.72 -0.2506  0.0883  0.3389   945.0524  0.163227 -385.856222 -385.850174 -385.849230 -385.886249  26.562 -1891.774600 -1904.866948 -1915.535856 -1761.361915
37284    gdb_37285              C1CN2C3C4NC4C2C13       4.27938    1.571670    1.506840   2.7511   77.97 -0.2103  0.0794  0.2897   935.1146  0.163882 -381.997009 -381.990976 -381.990032 -382.026973  26.619 -1819.244600 -1832.345733 -1843.014641 -1688.432191
37285    gdb_37286              C1CN2C3C4OC4C2C13       4.30623    1.580590    1.517060   3.2123   73.49 -0.2270  0.0806  0.3075   913.8647  0.151143 -401.880125 -401.874193 -401.873249 -401.910052  25.857 -1758.169776 -1770.445735 -1780.521647 -1634.071714
37286    gdb_37287              C1OC2C3C4NC4C2C13       4.32647    1.551810    1.501440   3.0398   73.74 -0.2314  0.0805  0.3120   917.5872  0.151812 -401.889549 -401.883654 -401.882710 -401.919437  25.876 -1764.083421 -1776.382598 -1786.458510 -1639.960886
37287    gdb_37288              C1OC2C3C4OC4C2C13       4.34967    1.561770    1.512690   2.7147   69.45 -0.2408  0.0767  0.3175   896.1032  0.138997 -421.772450 -421.766644 -421.765700 -421.802313  25.152 -1702.873683 -1714.340155 -1723.823071 -1585.473025
37288    gdb_37289              C1C2C1C1C3CCC3C21       2.98891    1.667100    1.577930   0.2231   84.11 -0.2268  0.0740  0.3008   974.6052  0.185859 -349.865593 -349.858862 -349.857918 -349.896222  29.417 -2033.988220 -2048.429712 -2060.284612 -1890.838357
37289    gdb_37290              C1C2C1C1C3OCC3C21       3.10127    1.753070    1.639830   1.7171   76.99 -0.2264  0.0629  0.2893   914.5177  0.161808 -385.791391 -385.784906 -385.783962 -385.821888  27.716 -1851.092564 -1863.910690 -1874.579599 -1720.974808
37290    gdb_37291              C1C2C1N1C3COC3C21       3.18854    1.807860    1.695830   0.4298   74.00 -0.2127  0.0495  0.2622   880.3262  0.149994 -401.829060 -401.822719 -401.821775 -401.859429  26.845 -1726.126029 -1738.145337 -1748.221249 -1602.305326
37291    gdb_37292            C1C2C3C(C4CCN34)N12       4.30693    1.460660    1.349090   1.6440   77.58 -0.2125  0.0610  0.2735   995.6416  0.161821 -381.957913 -381.951230 -381.950286 -381.988791  27.829 -1794.711508 -1807.404760 -1818.073668 -1664.472643
37292    gdb_37293              C1C2C3C4COC4C3N12       3.18258    1.769640    1.654510   2.5954   73.27 -0.2227  0.0449  0.2676   889.9865  0.150107 -401.826762 -401.820373 -401.819429 -401.857215  26.904 -1724.684014 -1736.673201 -1746.749113 -1600.916021
37293    gdb_37294              C1CC2C1C1C3OC3C21       3.04454    1.795960    1.697510   1.6715   76.87 -0.2439  0.0662  0.3101   902.3440  0.161210 -385.797073 -385.790549 -385.789604 -385.827591  27.882 -1854.658070 -1867.451724 -1878.120004 -1724.553492
37294    gdb_37295              C1CN2C1C1C3NC3C21       3.11263    1.789990    1.690150   2.6068   77.46 -0.1958  0.0658  0.2615   901.2484  0.162320 -381.946537 -381.940051 -381.939107 -381.976990  27.765 -1787.572966 -1800.389837 -1811.058745 -1657.067409
37295    gdb_37296              C1CN2C1C1C3OC3C21       3.13459    1.845160    1.744260   1.6677   73.45 -0.2051  0.0525  0.2576   869.9653  0.149585 -401.833192 -401.826819 -401.825875 -401.863585  26.939 -1728.718897 -1740.718124 -1750.794036 -1604.913253
37296    gdb_37297              C1OC2C1C1C3NC3C21       3.15169    1.783510    1.678750   2.7973   73.90 -0.2133  0.0644  0.2777   887.1604  0.150029 -401.829717 -401.823352 -401.822408 -401.860153  26.951 -1726.538303 -1738.542550 -1748.618462 -1602.759642
37297    gdb_37298              C1OC2C1C1C3OC3C21       3.17564    1.836240    1.730590   2.9908   69.86 -0.2324  0.0553  0.2877   856.6380  0.137253 -421.716778 -421.710513 -421.709569 -421.747168  26.163 -1667.939002 -1679.117448 -1688.600364 -1550.869041
37298    gdb_37299              C1C2C1C1C=CC2C=C1       2.65378    1.999700    1.998990   0.2081   81.02 -0.2216  0.0065  0.2281   858.9395  0.163211 -348.742645 -348.736476 -348.735532 -348.772476  27.975 -1957.179863 -1970.196910 -1980.865818 -1826.900210
37299    gdb_37300              O1C2C1C1C=CC2C=C1       2.69154    2.064600    2.050210   1.7274   73.19 -0.2274 -0.0004  0.2270   814.6078  0.138880 -384.667088 -384.661113 -384.660169 -384.696835  26.509 -1773.433933 -1784.794983 -1794.277899 -1656.216507
37300    gdb_37301             C1C2C1C1C=CC3C2C13       2.82490    2.113520    1.780290   0.3860   80.96 -0.2165  0.0173  0.2338   863.4430  0.163310 -348.725631 -348.719564 -348.718620 -348.755559  27.152 -1946.503425 -1959.584478 -1970.253386 -1816.284640
37301    gdb_37302             C1C2C1C1C=CC3C2N13       2.92153    2.144090    1.804920   1.6399   77.28 -0.2071  0.0070  0.2140   838.8131  0.151736 -364.770185 -364.764226 -364.763282 -364.800071  26.212 -1825.857290 -1838.116933 -1848.192845 -1701.989523
37302    gdb_37303             N1C2C1C1C=CC3C2N13       2.94706    2.199940    1.842130   2.0230   74.11 -0.2068  0.0140  0.2208   813.2439  0.140013 -380.809411 -380.803542 -380.802598 -380.839264  25.500 -1701.867786 -1713.294725 -1722.777641 -1584.356686
37303    gdb_37304             N1C2C1C1N=CN3C2C13       2.94874    2.321270    1.931470   3.5387   69.83 -0.2316  0.0051  0.2367   775.3760  0.128385 -396.864601 -396.858930 -396.857986 -396.894294  24.440 -1587.895837 -1598.557842 -1607.447762 -1476.661709
37304    gdb_37305             O1C2C1C1C=CC3C2C13       2.86181    2.221910    1.851990   1.7940   73.68 -0.2205  0.0159  0.2364   813.4185  0.138983 -384.651616 -384.645751 -384.644807 -384.681450  25.614 -1763.725114 -1775.155190 -1784.638106 -1646.562281
37305    gdb_37306             O1C2C1C1C=CC3C2N13       2.96158    2.251990    1.876920   0.4655   70.13 -0.2167  0.0049  0.2216   789.5115  0.127250 -400.694206 -400.688445 -400.687501 -400.723995  24.708 -1641.846551 -1652.452708 -1661.342628 -1531.032854
37306    gdb_37307             O1C2C1C1N=CN3C2C13       2.96897    2.368990    1.962250   3.1408   65.77 -0.2445 -0.0056  0.2389   753.7154  0.115653 -416.748196 -416.742622 -416.741678 -416.777846  23.648 -1527.121590 -1536.955911 -1545.252835 -1422.598044
37307    gdb_37308               C1C2C1C1C=CCCC21       3.08206    1.577830    1.289570   0.3766   86.39 -0.2339  0.0284  0.2623  1056.3963  0.186124 -349.940273 -349.933107 -349.932162 -349.971578  30.132 -2080.850592 -2095.019118 -2106.873390 -1938.124925
37308    gdb_37309               C1C2C1C1C=CCOC21       3.15748    1.681200    1.366460   1.1965   79.66 -0.2365  0.0193  0.2559   987.4989  0.161797 -385.860624 -385.853649 -385.852705 -385.891840  28.663 -1894.536895 -1907.047542 -1917.716450 -1764.870318
37309    gdb_37310               C1C2C1C1N=COCC21       2.90380    1.813590    1.538520   2.1541   74.43 -0.2354  0.0259  0.2613   920.7734  0.151029 -401.925265 -401.918446 -401.917502 -401.956460  27.451 -1786.495533 -1798.214891 -1808.290803 -1663.193152
37310    gdb_37311               C1C2C3N=COCC3N12       2.96837    1.852480    1.554880   0.9498   70.61 -0.2308  0.0168  0.2477   892.8507  0.139437 -417.962338 -417.955660 -417.954716 -417.993402  26.567 -1661.155002 -1672.073659 -1681.556575 -1544.147792
37311    gdb_37312               C1C2C3OCC=CC3N12       2.89041    1.816280    1.516030   1.4441   75.55 -0.2372  0.0041  0.2413   926.5183  0.150466 -401.895777 -401.888961 -401.888017 -401.926809  27.761 -1767.991547 -1779.712788 -1789.788700 -1644.586882
37312    gdb_37313               C1CC2C3OC3C2C=C1       3.14819    1.621520    1.313520   1.7793   79.31 -0.2365  0.0255  0.2620  1008.9155  0.161794 -385.863559 -385.856596 -385.855652 -385.894791  28.621 -1896.378634 -1908.896811 -1919.565719 -1766.722097
37313    gdb_37314               C1OC2C3NC3C2C=C1       3.17447    1.703410    1.376410   2.0070   76.52 -0.2267  0.0241  0.2508   967.2289  0.150067 -401.894063 -401.887129 -401.886185 -401.925395  27.978 -1766.915997 -1778.563191 -1788.639103 -1643.699585
37314    gdb_37315               C1OC2C3OC3C2C=C1       3.20204    1.726650    1.388080   2.3974   72.60 -0.2443  0.0163  0.2606   944.6889  0.137281 -421.778064 -421.771222 -421.770277 -421.809380  27.198 -1706.396519 -1717.212891 -1726.695180 -1589.907631
37315    gdb_37316               C1OC=NC2C3NC3C12       3.22780    1.719820    1.404990   3.0686   71.53 -0.2332  0.0306  0.2637   932.6663  0.139743 -417.963536 -417.956896 -417.955951 -417.994674  26.576 -1661.906758 -1672.849260 -1682.331549 -1544.945983
37316    gdb_37317               C1OC=NC2C3OC3C12       3.27300    1.737710    1.413440   2.6839   67.70 -0.2469  0.0217  0.2686   911.3193  0.126931 -437.847268 -437.840730 -437.839786 -437.878339  25.804 -1601.218480 -1611.336435 -1620.226355 -1490.953226
37317    gdb_37318              C1C2C1C1CC1C1CC21       2.21392    2.213470    1.430060   0.4122   83.59 -0.2396  0.0670  0.3065   989.5322  0.186474 -349.921264 -349.914363 -349.913419 -349.951989  30.278 -2068.922273 -2083.257089 -2095.111989 -1925.832651
37318    gdb_37319              C1C2C3CC3N3CC3C12       2.31341    2.235990    1.470520   1.2974   80.55 -0.2138  0.0720  0.2858   955.0373  0.174427 -365.955055 -365.948284 -365.947340 -365.985653  29.473 -1941.522259 -1955.049470 -1966.311374 -1804.730317
37319    gdb_37320              C1C2C1C1NC1C1NC21       2.30708    2.307070    1.483380   2.3836   77.49 -0.2273  0.0581  0.2854   932.4964  0.163697 -382.008781 -382.002196 -382.001252 -382.039346  28.370 -1826.631636 -1839.386384 -1850.055292 -1696.196360
37320    gdb_37321              C1C2C1C1OC1C1NC21       2.36731    2.318030    1.506350   2.9743   73.67 -0.2416  0.0599  0.3015   908.0457  0.150992 -401.894578 -401.888081 -401.887137 -401.925127  27.544 -1767.239164 -1779.160580 -1789.236492 -1643.531412
37321    gdb_37322              C1C2C1C1OC1C1OC21       2.40036    2.353650    1.527920   3.1390   69.86 -0.2667  0.0617  0.3284   884.5330  0.138265 -421.778975 -421.772578 -421.771634 -421.809484  26.723 -1706.968180 -1718.063794 -1727.546710 -1589.972892
37322    gdb_37323              C1C2C1N1CC1C1CN21       2.39228    2.278920    1.510390   1.2907   77.43 -0.2152  0.0767  0.2919   921.8906  0.162350 -381.987604 -381.980951 -381.980007 -382.018102  28.667 -1813.342878 -1826.054955 -1836.723863 -1682.865559
37323    gdb_37324              C1C2C3NC3C3CN3C12       2.35827    2.307460    1.511270   2.1185   77.51 -0.2152  0.0639  0.2791   921.8015  0.163102 -382.002495 -381.995884 -381.994940 -382.033027  28.461 -1822.687114 -1835.425547 -1846.094455 -1692.231131
37324    gdb_37325              C1C2C3OC3C3CN3C12       2.41710    2.322690    1.535340   1.0615   73.80 -0.2262  0.0753  0.3015   897.4668  0.150377 -401.888067 -401.881554 -401.880610 -401.918561  27.640 -1763.153453 -1775.064829 -1785.140741 -1639.411188
37325    gdb_37326              C1C2C3CC3C3OC3C12       2.39137    2.223140    1.490030   1.8415   76.79 -0.2509  0.0701  0.3209   931.9891  0.162478 -385.854925 -385.848289 -385.847345 -385.885531  28.453 -1890.960721 -1903.684093 -1914.353001 -1760.911363
37326    gdb_37327              N1C2C1C1NC1C1NC21       2.33184    2.331030    1.482530   3.3349   74.55 -0.2263  0.0541  0.2804   915.8837  0.151907 -398.041794 -398.035291 -398.034347 -398.072360  27.633 -1698.743419 -1710.660443 -1720.736355 -1574.686145
37327    gdb_37328              N1C2C1C1OC1C1OC21       2.42581    2.382610    1.527710   4.3921   66.81 -0.2514  0.0553  0.3067   867.7196  0.126479 -437.811155 -437.804850 -437.803906 -437.841655  25.949 -1578.557248 -1588.821413 -1597.711333 -1467.933686
37328    gdb_37329              N1C2C3NC3C3OC3C12       2.40745    2.370380    1.533620   3.9189   69.84 -0.2351  0.0545  0.2896   878.3997  0.139817 -417.938337 -417.932022 -417.931078 -417.968760  26.481 -1646.094159 -1657.240601 -1666.723517 -1528.684715
37329    gdb_37330              O1C2C1C1OC1C1OC21       2.44020    2.439730    1.549370   4.4719   62.97 -0.2784  0.0503  0.3287   844.6525  0.113626 -457.693773 -457.687553 -457.686609 -457.724252  25.178 -1517.169925 -1526.598875 -1534.895799 -1413.270750
37330    gdb_37331              C1C2C1C1CC2C2CC12       3.11017    1.794270    1.718670   0.1401   83.37 -0.2498  0.0967  0.3465   920.0119  0.187677 -349.929020 -349.922850 -349.921906 -349.958938  28.375 -2073.789233 -2088.582758 -2100.437658 -1930.193211
37331    gdb_37332              C1C2C1C1CC2C2OC12       3.18509    1.822590    1.758630   1.9059   75.54 -0.2482  0.0893  0.3376   873.8357  0.163506 -385.855017 -385.849053 -385.848109 -385.884854  26.829 -1891.018452 -1904.163510 -1914.832418 -1760.486540
37332    gdb_37333              C1C2C1C1OC2C2CC12       3.30214    1.823550    1.751730   1.5238   75.95 -0.2500  0.0917  0.3417   877.1514  0.163474 -385.857877 -385.851891 -385.850946 -385.887724  26.946 -1892.813128 -1905.944381 -1916.612661 -1762.287490
37333    gdb_37334              C1C2C1C1OC2C2NC12       3.32822    1.841080    1.766710   2.9703   72.43 -0.2311  0.0818  0.3129   854.9365  0.151891 -401.890917 -401.885040 -401.884096 -401.920718  26.191 -1764.941854 -1777.252325 -1787.328237 -1640.764725
37334    gdb_37335              C1C2C1C1OC2C2OC12       3.34700    1.856920    1.783710   3.0211   68.22 -0.2508  0.0812  0.3321   834.4331  0.139124 -421.774184 -421.768397 -421.767453 -421.803961  25.428 -1703.961784 -1715.440179 -1724.923095 -1586.507159
37335    gdb_37336            C1C2C3CC(C4NC34)N12       3.24461    1.847320    1.775130   2.0675   76.45 -0.2229  0.0775  0.3004   865.9828  0.164545 -382.007478 -382.001558 -382.000614 -382.037254  26.704 -1825.813992 -1838.986033 -1849.654941 -1694.883611
37336    gdb_37337            C1C2C3CC(C4OC34)N12       3.26769    1.860050    1.791380   1.3865   72.28 -0.2318  0.0805  0.3123   845.8751  0.151717 -401.891137 -401.885296 -401.884351 -401.920895  25.988 -1765.079906 -1777.412967 -1787.488252 -1640.875794
37337    gdb_37338              C1C2C3OC3C1C1OC21       3.86587    1.693800    1.603860   1.5866   67.88 -0.2613  0.0704  0.3317   860.2268  0.139271 -421.785085 -421.779320 -421.778375 -421.814853  25.330 -1710.802260 -1722.294459 -1731.776748 -1593.341987
37338    gdb_37339              N1C2C1C1NC2C2OC12       3.29133    1.879390    1.802040   4.1199   68.60 -0.2294  0.0701  0.2995   827.5382  0.140109 -417.929208 -417.923416 -417.922472 -417.958975  25.537 -1640.365629 -1651.840259 -1661.323175 -1522.544539
37339    gdb_37340              N1C2C1C1OC2C2NC12       3.36640    1.874080    1.799380   2.9358   69.01 -0.2218  0.0739  0.2956   829.5762  0.140198 -417.930577 -417.924794 -417.923849 -417.960340  25.491 -1641.224689 -1652.704966 -1662.187255 -1523.401089
37340    gdb_37341              N1C2C1C1OC2C2OC12       3.38754    1.891010    1.818270   3.6095   64.85 -0.2364  0.0685  0.3049   808.8818  0.127391 -437.813864 -437.808172 -437.807228 -437.843598  24.740 -1580.257170 -1590.905997 -1599.795917 -1469.152936
37341    gdb_37342              N1C2C3OC3C1C1OC21       4.01659    1.707550    1.617890   2.5744   64.54 -0.2413  0.0673  0.3085   839.2889  0.127683 -437.822105 -437.816432 -437.815488 -437.851835  24.631 -1585.428471 -1596.089222 -1604.979142 -1474.321728
37342    gdb_37343              O1C2C1C1OC2C2OC12       3.40772    1.911720    1.842060   2.0090   60.88 -0.2487  0.0622  0.3109   788.1014  0.114539 -457.695424 -457.689816 -457.688872 -457.725132  24.015 -1518.205942 -1528.018928 -1536.315852 -1413.822958
37343    gdb_37344               C1C2C1C1CC2CC=C1       2.46930    1.928510    1.834410   0.2683   84.77 -0.2341  0.0275  0.2616   924.2392  0.187263 -349.958744 -349.952173 -349.951229 -349.989066  29.173 -2092.441311 -2106.983204 -2118.838104 -1949.098802
37344    gdb_37345               C1C2C1C1CC2OC=N1       2.62545    2.044810    1.968890   2.1920   73.04 -0.2449  0.0239  0.2688   840.1044  0.152189 -401.947972 -401.941871 -401.940926 -401.978011  26.432 -1800.744380 -1812.914289 -1822.989574 -1676.716598
37345    gdb_37346               C1C2C1C1OC2CC=C1       2.58558    1.962520    1.873740   1.4007   77.28 -0.2327  0.0198  0.2525   880.9520  0.163126 -385.881391 -385.875024 -385.874080 -385.911628  27.758 -1907.568374 -1920.460547 -1931.129455 -1777.287466
37346    gdb_37347               C1C2CC=CC1C1OC21       2.97792    1.848630    1.569450   1.8635   77.38 -0.2407  0.0159  0.2566   915.5720  0.163284 -385.894236 -385.887841 -385.886897 -385.924544  27.621 -1915.628727 -1928.503329 -1939.172237 -1785.392372
37347    gdb_37348               C1C2OC=NC1C1NC21       3.15836    1.930140    1.663760   1.8989   69.70 -0.2465  0.0209  0.2673   850.7360  0.141063 -417.997472 -417.991473 -417.990529 -418.027483  25.612 -1683.201904 -1694.546639 -1704.029555 -1565.533926
37348    gdb_37349               C1C2OC=NC1C1OC21       3.16967    1.949650    1.677250   1.0993   65.67 -0.2572  0.0119  0.2691   830.5386  0.128242 -437.879631 -437.873714 -437.872770 -437.909621  24.873 -1621.526554 -1632.034192 -1640.924112 -1510.582963
37349    gdb_37350               C1C=CC2OC1C1NC21       3.14866    1.862820    1.581710   2.9419   74.64 -0.2351  0.0143  0.2495   895.6822  0.151485 -401.929308 -401.922993 -401.922049 -401.959585  27.047 -1789.032552 -1801.068174 -1811.144086 -1665.154117
37350    gdb_37351               C1C=CC2OC1C1OC21       3.15821    1.882230    1.595290   2.7860   70.45 -0.2474  0.0061  0.2536   874.6099  0.138734 -421.812696 -421.806473 -421.805529 -421.842947  26.277 -1728.128411 -1739.333211 -1748.816127 -1610.971225
37351    gdb_37352                C1C2C1C1CC2CCC1       2.42681    1.805780    1.668410   0.1719   86.19 -0.2525  0.0754  0.3279   993.5728  0.211571 -351.158460 -351.151546 -351.150601 -351.189200  30.593 -2217.422278 -2233.526042 -2246.566306 -2060.971107
37352    gdb_37353                C1C2C1C1CC2CCO1       2.53857    1.880280    1.751150   1.4521   79.67 -0.2389  0.0790  0.3179   933.7238  0.187122 -387.080970 -387.074285 -387.073341 -387.111514  29.190 -2032.463373 -2046.933103 -2058.788003 -1889.004148
37353    gdb_37354                C1C2C1C1CC2COC1       2.39463    1.891160    1.867110   1.3956   80.00 -0.2344  0.0799  0.3143   925.4582  0.187239 -387.081515 -387.074791 -387.073847 -387.112105  29.068 -2032.805365 -2047.250623 -2059.105523 -1889.375006
37354    gdb_37355                C1C2C1C1CC2OCO1       2.64822    1.951840    1.835470   1.8148   72.73 -0.2487  0.0814  0.3301   877.2485  0.163225 -423.007601 -423.001240 -423.000296 -423.037915  27.522 -1850.090432 -1862.985742 -1873.654650 -1719.601818
37355    gdb_37356                C1C2C1C1CCCC2O1       2.41417    1.858980    1.775620   1.3412   79.02 -0.2374  0.0764  0.3137   945.0633  0.187178 -387.084727 -387.077795 -387.076851 -387.115701  29.420 -2034.820924 -2049.135660 -2060.990560 -1891.631528
37356    gdb_37357                C1C2C1C1COCC2O1       2.50609    1.925820    1.907810   1.0078   72.68 -0.2321  0.0784  0.3105   881.2034  0.163185 -423.005680 -422.999176 -422.998231 -423.036146  27.645 -1848.884987 -1861.690564 -1872.358844 -1718.491755
37357    gdb_37358                C1C2C1C1OC2CCO1       2.69694    1.917710    1.781070   1.5236   72.18 -0.2464  0.0756  0.3220   889.0461  0.163162 -423.012529 -423.006069 -423.005125 -423.042980  27.661 -1853.182797 -1866.015983 -1876.684891 -1722.780151
37358    gdb_37359              C1C2C3CC(CCO3)N12       2.58863    1.921910    1.791310   1.2046   76.47 -0.2233  0.0819  0.3052   904.1837  0.175386 -403.119162 -403.112630 -403.111686 -403.149575  28.311 -1907.825025 -1921.501584 -1932.763488 -1770.660971
37359    gdb_37360              C1C2C3CC(COC3)N12       2.45182    1.938750    1.889740   1.4028   76.70 -0.2236  0.0826  0.3062   897.3662  0.175524 -403.119172 -403.112575 -403.111631 -403.149674  28.198 -1907.831300 -1921.467071 -1932.728975 -1770.723094
37360    gdb_37361                C1C2CCCC1C1OC21       2.72956    1.794010    1.553250   1.9720   79.15 -0.2510  0.0800  0.3310   963.8365  0.187431 -387.102109 -387.095426 -387.094482 -387.132668  28.985 -2045.728286 -2060.199271 -2072.054171 -1902.278473
37361    gdb_37362                C1C2CCOC1C1NC21       2.82332    1.831900    1.596050   1.9322   76.35 -0.2276  0.0799  0.3075   930.4973  0.176142 -403.134954 -403.128429 -403.127485 -403.165372  28.273 -1917.734647 -1931.415599 -1942.677503 -1780.573730
37362    gdb_37363                C1C2CCOC1C1OC21       2.83603    1.848710    1.606100   1.7366   72.18 -0.2399  0.0830  0.3229   910.2587  0.163328 -423.017933 -423.011481 -423.010537 -423.048341  27.554 -1856.573855 -1869.412062 -1880.080970 -1726.144227
37363    gdb_37364                C1C2COCC1C1OC21       2.88518    1.822640    1.609490   1.2448   72.52 -0.2481  0.0861  0.3342   910.0960  0.163221 -423.018108 -423.011651 -423.010706 -423.048550  27.424 -1856.683669 -1869.518738 -1880.187019 -1726.275376
37364    gdb_37365                C1C2OCOC1C1NC21       2.94925    1.887240    1.657260   2.0825   69.06 -0.2347  0.0740  0.3087   876.1769  0.152274 -439.056988 -439.050751 -439.049807 -439.087202  26.696 -1732.477048 -1744.560989 -1754.636901 -1608.303057
37365    gdb_37366                C1C2OCOC1C1OC21       2.96264    1.905040    1.668540   0.5861   64.95 -0.2457  0.0717  0.3174   856.1768  0.139440 -458.938533 -458.932371 -458.931427 -458.968733  25.979 -1670.416408 -1681.658859 -1691.141775 -1552.971196
37366    gdb_37367              C1CC2OC(C1)C1NC21       2.42031    1.922430    1.843000   1.8994   76.05 -0.2313  0.0670  0.2983   912.0710  0.175760 -403.128937 -403.122229 -403.121285 -403.159635  28.522 -1913.958926 -1927.525043 -1938.786947 -1776.973711
37367    gdb_37368              C1CC2OC(C1)C1OC21       2.43065    1.965820    1.879510   0.4819   72.12 -0.2397  0.0757  0.3154   887.2456  0.163072 -423.012861 -423.006291 -423.005346 -423.043446  27.705 -1853.391130 -1866.155290 -1876.823571 -1723.072571
37368    gdb_37369              C1CC2OC(O1)C1NC21       2.51566    1.992990    1.912660   2.7817   68.84 -0.2282  0.0628  0.2910   859.0853  0.151805 -439.050005 -439.043574 -439.042630 -439.080527  26.919 -1728.095153 -1740.057357 -1750.133269 -1604.114434
37369    gdb_37370              C1CC2OC(O1)C1OC21       2.52458    2.037670    1.951670   1.7644   64.91 -0.2427  0.0651  0.3078   835.0230  0.139051 -458.932886 -458.926577 -458.925633 -458.963312  26.137 -1666.872864 -1678.023072 -1687.505988 -1549.569470
37370    gdb_37371                C1OCC2NC1C1OC21       2.95973    1.843590    1.626900   2.0678   69.45 -0.2200  0.0768  0.2968   887.3388  0.151392 -439.053025 -439.046653 -439.045709 -439.083417  26.857 -1729.990230 -1741.989457 -1752.065369 -1605.927935
37371    gdb_37372                C1OCC2OC1C1NC21       3.03751    1.838320    1.623690   1.8710   69.88 -0.2349  0.0771  0.3120   889.3702  0.151450 -439.054867 -439.048484 -439.047540 -439.085268  26.890 -1731.146101 -1743.138426 -1753.214338 -1607.089455
37372    gdb_37373                C1OCC2OC1C1OC21       3.04924    1.856960    1.636890   1.5523   65.80 -0.2411  0.0891  0.3302   868.4780  0.138657 -458.937681 -458.931388 -458.930444 -458.968053  26.132 -1669.881770 -1681.042018 -1690.524934 -1552.544490
37373    gdb_37374            C1C2C1C1CC3C(C1)C23       2.76812    1.967850    1.776250   0.2064   83.27 -0.2399  0.0858  0.3257   906.7879  0.188180 -349.958622 -349.952412 -349.951467 -349.988605  28.159 -2092.364755 -2107.133179 -2118.987451 -1948.809521
37374    gdb_37375            C1C2C1C1CC3C(O1)C23       2.87881    2.010570    1.824790   1.2423   75.76 -0.2193  0.0843  0.3036   861.2292  0.164073 -385.875923 -385.869961 -385.869017 -385.905766  26.718 -1904.137155 -1917.283468 -1927.952377 -1773.609008
37375    gdb_37376            C1C2C1C1OC3C(O1)C23       3.02478    2.085540    1.886060   1.4361   68.51 -0.2274  0.0832  0.3106   811.7267  0.139700 -421.799195 -421.793458 -421.792514 -421.828912  25.243 -1719.656412 -1731.166182 -1740.649098 -1602.164136
37376    gdb_37377            C1C2C3C4CC(CC34)N12       2.82847    2.018830    1.832470   1.4199   80.15 -0.2139  0.0886  0.3025   875.3044  0.176271 -365.995050 -365.988973 -365.988028 -366.024935  27.329 -1966.619481 -1980.582184 -1991.843460 -1829.380125
37377    gdb_37378              C1C2C3C4NC4C1CN23       2.87842    2.037930    1.833680   1.9211   76.29 -0.2238  0.0699  0.2937   853.9903  0.165084 -382.039387 -382.033438 -382.032494 -382.069214  26.458 -1845.837176 -1858.991020 -1869.659928 -1714.938799
37378    gdb_37379              C1C2C3C4OC4C1CN23       2.89197    2.065390    1.854020   1.1163   72.22 -0.2351  0.0718  0.3069   832.9637  0.152281 -401.923518 -401.917654 -401.916710 -401.953320  25.721 -1785.399274 -1797.717904 -1807.793816 -1661.222773
37379    gdb_37380              C1C2C3CC1C1OC1C23       2.80864    2.038360    1.826400   1.9293   75.79 -0.2542  0.0831  0.3373   858.7379  0.164062 -385.886952 -385.880969 -385.880025 -385.916820  26.566 -1911.057952 -1924.191088 -1934.859996 -1780.545492
37380    gdb_37381            C1C2C3CC4C(C3)C4N12       2.81449    2.025310    1.834830   1.4540   79.97 -0.2095  0.0873  0.2968   875.0619  0.176319 -365.993153 -365.987076 -365.986131 -366.023046  27.278 -1965.429097 -1979.391799 -1990.653076 -1828.194761
37381    gdb_37382            C1C2C3CC4C(O3)C4N12       2.92860    2.068170    1.883230   2.0225   72.58 -0.2185  0.0871  0.3056   830.5177  0.152130 -401.908472 -401.902636 -401.901692 -401.938228  25.859 -1775.957774 -1788.293973 -1798.369885 -1651.752408
37382    gdb_37383              C1C2C3OC1C1NC1C23       2.90686    2.056700    1.858580   1.0824   72.41 -0.2230  0.0720  0.2950   834.2450  0.152671 -401.918949 -401.913135 -401.912191 -401.948696  25.862 -1782.532186 -1794.882190 -1804.958102 -1658.321172
37383    gdb_37384              C1C2C3OC1C1OC1C23       2.91882    2.085440    1.880070   0.9965   68.37 -0.2353  0.0810  0.3163   813.2243  0.139856 -421.803080 -421.797351 -421.796407 -421.832801  25.122 -1722.094284 -1733.609074 -1743.091990 -1604.604519
37384    gdb_37385            C1C2C3OC4C(O3)C4N12       3.07778    2.141630    1.943790   0.9176   65.38 -0.2149  0.0796  0.2945   782.3924  0.127749 -437.830059 -437.824451 -437.823507 -437.859692  24.364 -1590.419678 -1601.121216 -1610.011136 -1479.252066
37385    gdb_37386            N1C2C1C1OC3C(O1)C23       3.05576    2.116270    1.902600   2.1453   65.21 -0.2295  0.0685  0.2979   790.2116  0.128167 -437.835351 -437.829746 -437.828802 -437.864998  24.425 -1593.740456 -1604.443877 -1613.333797 -1482.581629
37386    gdb_37387            O1C2C1C1OC3C(O1)C23       3.06982    2.144610    1.922190   2.0476   61.20 -0.2409  0.0758  0.3167   769.9559  0.115366 -457.718506 -457.712993 -457.712049 -457.748121  23.665 -1532.690105 -1542.562704 -1550.859628 -1428.248762
37387    gdb_37388              C1C2C1C1CC3C2CC13       2.71523    2.098020    1.690060   0.1725   84.17 -0.2449  0.0857  0.3306   910.7166  0.187396 -349.908517 -349.902298 -349.901354 -349.938530  28.200 -2060.923416 -2075.686193 -2087.541093 -1917.387007
37388    gdb_37389              C1C2C1C1OC3C2CC13       2.78331    2.151900    1.726570   1.4835   76.33 -0.2287  0.0766  0.3053   866.6139  0.163334 -385.832459 -385.826455 -385.825511 -385.862374  26.784 -1876.863104 -1889.983062 -1900.651970 -1746.380137
37389    gdb_37390              C1C2C1C1OC3C2OC13       2.92497    2.204280    1.788890   0.2928   69.09 -0.2405  0.0578  0.2983   816.9167  0.139101 -421.760660 -421.754918 -421.753974 -421.790390  25.258 -1695.475352 -1706.981985 -1716.464901 -1577.991235
37390    gdb_37391              C1C2C1N1CC3C1CN23       2.86227    2.248930    1.804800   0.2108   77.57 -0.1901  0.0845  0.2746   842.6953  0.163493 -381.957472 -381.951503 -381.950559 -381.987287  26.724 -1794.434777 -1807.576070 -1818.244978 -1663.528869
37391    gdb_37392            C1C2C3CC4C(CN34)N12       2.83528    2.201950    1.774230   1.3481   77.27 -0.2151  0.0715  0.2866   851.9571  0.163795 -381.978761 -381.972775 -381.971831 -382.008622  26.594 -1807.793816 -1820.924441 -1831.593349 -1676.916774
37392    gdb_37393              C1C2C3CC4C3CC4N12       2.74383    2.175250    1.736630   1.2963   81.02 -0.2137  0.0861  0.2999   879.8796  0.175436 -365.945077 -365.938967 -365.938023 -365.975021  27.412 -1935.260974 -1949.202969 -1960.464873 -1798.058641
37393    gdb_37394              C1C2C3NC3C3CN2C13       2.83221    2.180930    1.766480   2.1026   77.02 -0.2117  0.0705  0.2821   853.0522  0.164285 -381.987648 -381.981714 -381.980770 -382.017453  26.534 -1813.370488 -1826.533744 -1837.202652 -1682.458306
37394    gdb_37395              C1C2C3NC3C3OC2C13       2.81674    2.201610    1.765470   0.9588   72.89 -0.2317  0.0690  0.3007   837.9822  0.151950 -401.876236 -401.870405 -401.869461 -401.906011  25.893 -1755.729394 -1768.068731 -1778.144643 -1631.535950
37395    gdb_37396              C1C2C3OC3C3CC2C13       2.76274    2.177370    1.751680   1.8586   76.59 -0.2555  0.0806  0.3361   859.3996  0.163182 -385.838847 -385.832876 -385.831931 -385.868702  26.611 -1880.871631 -1894.012297 -1904.680578 -1750.351014
37396    gdb_37397              C1C2C3OC3C3CN2C13       2.84682    2.212350    1.790500   1.1635   72.88 -0.2211  0.0627  0.2838   831.2613  0.151525 -401.872208 -401.866365 -401.865421 -401.901978  25.779 -1753.201788 -1765.533595 -1775.609507 -1629.005206
37397    gdb_37398              C1C2C3OC3C3OC2C13       2.83322    2.230660    1.788910   1.0446   68.85 -0.2444  0.0604  0.3048   816.5682  0.139166 -421.760277 -421.754538 -421.753593 -421.790019  25.139 -1695.235016 -1706.743531 -1716.225820 -1577.758429
37398    gdb_37399              C1C2C3OC4C3CC4N12       2.88597    2.227110    1.800400   1.1736   73.54 -0.2077  0.0633  0.2710   829.9634  0.151252 -401.873904 -401.868052 -401.867108 -401.903667  25.894 -1754.266043 -1766.592202 -1776.668114 -1630.065069
37399    gdb_37400              N1C2C1C1NC3C2NC13       2.87283    2.194690    1.775250   2.9157   73.06 -0.2157  0.0636  0.2793   830.8040  0.153615 -398.041662 -398.035895 -398.034951 -398.071370  25.725 -1698.660588 -1711.039458 -1721.115370 -1574.064911
37400    gdb_37401              N1C2C1C1OC3C2NC13       2.89909    2.225320    1.794530   1.8747   69.07 -0.2252  0.0592  0.2844   811.5429  0.140778 -417.921466 -417.915789 -417.914845 -417.951141  25.039 -1635.507455 -1647.054248 -1656.537164 -1517.628634
37401    gdb_37402              N1C2C1C1OC3C2OC13       2.93636    2.243500    1.801210   1.5337   65.75 -0.2386  0.0504  0.2890   796.2969  0.127425 -437.793936 -437.788292 -437.787348 -437.823630  24.508 -1567.752170 -1578.431119 -1587.321039 -1456.622837
37402    gdb_37403              N1C2C3OC3C3NC2C13       2.88597    2.220590    1.793210   1.7908   69.05 -0.2266  0.0542  0.2807   810.8969  0.140777 -417.924471 -417.918787 -417.917843 -417.954151  25.008 -1637.393119 -1648.935520 -1658.418436 -1519.517436
37403    gdb_37404              N1C2C3OC3C3OC2C13       2.91248    2.252420    1.813820   0.4409   65.10 -0.2352  0.0494  0.2846   791.5874  0.127921 -437.803628 -437.798032 -437.797088 -437.833278  24.328 -1573.833988 -1584.543056 -1593.432976 -1462.677043
37404    gdb_37405              O1C2C1C1OC3C2OC13       2.95245    2.273530    1.822650   1.6671   61.72 -0.2507  0.0408  0.2914   775.6983  0.114647 -457.676463 -457.670918 -457.669974 -457.706118  23.726 -1506.307744 -1516.160263 -1524.457187 -1401.891502
37405    gdb_37406              C1C2C1C1CC3CC1C23       3.40183    1.754940    1.659870   0.1973   83.95 -0.2505  0.0880  0.3385   925.0487  0.187954 -349.925833 -349.919798 -349.918854 -349.955728  27.666 -2071.789362 -2086.667600 -2098.522500 -1928.178907
37406    gdb_37407              C1C2C1C1CC3OC1C23       3.50694    1.772810    1.664510   1.7187   76.12 -0.2373  0.0828  0.3201   885.6859  0.163682 -385.846905 -385.841032 -385.840088 -385.876738  26.433 -1885.928099 -1899.130261 -1909.799169 -1755.393677
37407    gdb_37408              C1C2C1C1OC3CC1C23       3.59370    1.816800    1.730150   1.5752   76.94 -0.2365  0.0844  0.3209   872.1876  0.163484 -385.853116 -385.847279 -385.846335 -385.882849  26.387 -1889.825557 -1903.050309 -1913.719217 -1759.228384
37408    gdb_37409            C1C2C3C4CC(C3O4)N12       3.60075    1.816260    1.694900   1.5541   72.79 -0.2287  0.0853  0.3141   856.6364  0.151869 -401.882723 -401.876962 -401.876018 -401.912494  25.586 -1759.800045 -1772.183307 -1782.259219 -1635.604091
37409    gdb_37410              C1C2C3CC4OC3C4N12       3.53617    1.831150    1.719820   1.6447   72.71 -0.2283  0.0781  0.3065   852.8265  0.152039 -401.884210 -401.878489 -401.877545 -401.913930  25.474 -1760.733151 -1773.141514 -1783.217426 -1636.505194
37410    gdb_37411              C1C2C3OC4CC3C4N12       3.63480    1.867750    1.782500   1.0560   73.40 -0.2138  0.0827  0.2966   841.1260  0.151712 -401.890397 -401.884684 -401.883740 -401.920055  25.486 -1764.615549 -1777.028932 -1787.104844 -1640.348687
37411    gdb_37412              C1C2CC3C4OC4C2C13       3.51913    1.796040    1.656160   1.8859   76.29 -0.2537  0.0919  0.3456   882.6173  0.163910 -385.864132 -385.858322 -385.857378 -385.893892  26.040 -1896.738196 -1909.979891 -1920.648799 -1766.157966
37412    gdb_37413              C1C2CC3C4OC4C2N13       3.61094    1.839080    1.701020   3.1765   72.93 -0.2256  0.0792  0.3048   854.0918  0.151981 -401.890554 -401.884858 -401.883913 -401.920239  25.265 -1764.714068 -1777.138118 -1787.213403 -1640.464148
37413    gdb_37414              C1C2OC3C2C2NC2C13       3.55436    1.809610    1.700920   2.6168   72.81 -0.2348  0.0678  0.3026   856.4512  0.152227 -401.890273 -401.884559 -401.883615 -401.919991  25.574 -1764.537738 -1776.950493 -1787.026405 -1640.308526
37414    gdb_37415              C1C2OC3C2C2OC2C13       3.57525    1.833690    1.722950   1.4052   68.73 -0.2470  0.0710  0.3179   833.7385  0.139483 -421.774230 -421.768615 -421.767671 -421.803906  24.793 -1703.990649 -1715.576976 -1725.059892 -1586.472646
37415    gdb_37416              C1C2OC3C4NC4C2C13       3.66944    1.822380    1.683730   1.0725   73.21 -0.2343  0.0804  0.3146   858.8517  0.152291 -401.899999 -401.894276 -401.893332 -401.929689  25.549 -1770.640890 -1783.047998 -1793.123910 -1646.394108
37416    gdb_37417              C1C2OC3C4OC4C2C13       3.68662    1.837260    1.695900   1.2835   69.10 -0.2459  0.0809  0.3268   838.5056  0.139508 -421.783005 -421.777376 -421.776432 -421.812668  24.784 -1709.497041 -1721.074582 -1730.557498 -1591.970880
37417    gdb_37418              C1C2C1C1CC3CC2C13       2.78006    1.990080    1.648460   0.3049   83.18 -0.2521  0.0728  0.3248   924.7071  0.186859 -349.921541 -349.915200 -349.914256 -349.951710  28.479 -2069.096093 -2083.782314 -2095.637214 -1925.657576
37418    gdb_37419              C1C2C1C1OC3CC2C13       2.88777    2.073150    1.733640   1.7794   76.26 -0.2401  0.0683  0.3085   868.0185  0.162955 -385.849577 -385.843512 -385.842568 -385.879576  26.818 -1887.604803 -1900.686483 -1911.355391 -1757.174547
37419    gdb_37420              C1C2C1N1CC3OC2C13       2.97728    2.149440    1.789380   0.6666   73.15 -0.2172  0.0673  0.2845   833.5307  0.151178 -401.883236 -401.877329 -401.876384 -401.913105  25.909 -1760.121957 -1772.413603 -1782.488888 -1635.987499
37420    gdb_37421            C1C2C3CC4CC(C34)N12       2.83978    2.040200    1.689090   1.5383   79.71 -0.2176  0.0746  0.2922   893.9901  0.175113 -365.958803 -365.952582 -365.951637 -365.988893  27.615 -1943.874162 -1957.746504 -1969.007780 -1806.763446
37421    gdb_37422            C1C2C3OC4CC(C34)N12       2.94527    2.127040    1.777860   1.2505   72.88 -0.2250  0.0621  0.2871   838.0568  0.151141 -401.885631 -401.879689 -401.878745 -401.915543  25.952 -1761.624841 -1773.894524 -1783.970436 -1637.517366
37422    gdb_37423              C1C2CC3C4NC4C1N23       2.86255    2.122220    1.730930   1.8852   76.34 -0.2066  0.0667  0.2733   864.6761  0.164018 -382.008896 -382.002803 -382.001859 -382.038949  26.674 -1826.703799 -1839.767282 -1850.436190 -1695.947239
37423    gdb_37424              C1C2CC3C4OC4C1C23       2.80194    2.119330    1.728270   1.7514   76.10 -0.2520  0.0748  0.3269   867.5816  0.162710 -385.851442 -385.845308 -385.844364 -385.881535  26.855 -1888.775107 -1901.813489 -1912.482397 -1758.403837
37424    gdb_37425              C1C2CC3C4OC4C1N23       2.87186    2.177940    1.762170   0.2872   72.47 -0.2137  0.0707  0.2844   840.1063  0.151239 -401.893010 -401.887003 -401.886059 -401.923036  25.897 -1766.255230 -1778.484125 -1788.560037 -1642.219291
37425    gdb_37426              C1C2OC3C4NC4C1C23       2.90308    2.124350    1.756640   2.8049   73.10 -0.2331  0.0592  0.2924   844.3422  0.151338 -401.887028 -401.881064 -401.880119 -401.916995  26.045 -1762.501471 -1774.757349 -1784.832634 -1638.428509
37426    gdb_37427              C1C2OC3C4OC4C1C23       2.91520    2.176930    1.786470   3.0623   69.09 -0.2443  0.0520  0.2963   820.3914  0.138612 -421.770790 -421.764912 -421.763968 -421.800730  25.253 -1701.832018 -1713.253310 -1722.736226 -1584.479678
37427    gdb_37428               C1C2C1C1CC=CCC21       3.04616    1.584250    1.274360   0.4138   85.55 -0.2329  0.0316  0.2646  1059.0132  0.186159 -349.936619 -349.929377 -349.928433 -349.968357  30.105 -2078.557674 -2092.678509 -2104.533409 -1936.103718
37428    gdb_37429               C1C2C1C1OC=NCC21       2.97731    1.775530    1.458760   2.4409   74.22 -0.2391  0.0352  0.2743   939.4036  0.150961 -401.927016 -401.920102 -401.919157 -401.958715  27.438 -1787.594301 -1799.254046 -1809.329330 -1664.608185
37429    gdb_37430               C1C2C3OC=NCC3N12       3.00738    1.833300    1.504150   1.3376   70.45 -0.2457  0.0244  0.2701   903.9117  0.139379 -417.963605 -417.956930 -417.955986 -417.994767  26.541 -1661.950056 -1672.870596 -1682.353512 -1545.004342
37430    gdb_37431               C1C=CCC2C3OC3C12       3.17806    1.620930    1.299520   1.6790   78.37 -0.2328  0.0278  0.2605  1008.2115  0.161731 -385.861411 -385.854361 -385.853417 -385.892906  28.682 -1895.030744 -1907.494328 -1918.163236 -1765.539242
37431    gdb_37432               C1N=COC2C3NC3C12       3.08462    1.781890    1.447350   3.7700   71.23 -0.2316  0.0403  0.2719   922.1971  0.139479 -417.963805 -417.957068 -417.956124 -417.995241  26.656 -1662.075558 -1672.957192 -1682.440108 -1545.301781
37432    gdb_37433               C1N=COC2C3OC3C12       3.11735    1.803930    1.457070   3.2732   67.44 -0.2456  0.0320  0.2776   901.2484  0.126607 -437.846818 -437.840132 -437.839187 -437.878398  25.900 -1600.936101 -1610.961185 -1619.850478 -1490.990249
37433    gdb_37434               C1C2C1C1CCC2C=C1       2.51252    1.910900    1.883280   0.2915   84.33 -0.2399  0.0251  0.2650   918.2875  0.187585 -349.961745 -349.955169 -349.954225 -349.992049  29.180 -2094.324465 -2108.863221 -2120.718121 -1950.970662
37434    gdb_37435               C1C2C1C1OCC2C=C1       2.61551    1.957120    1.940930   1.3900   77.36 -0.2337  0.0116  0.2453   869.4352  0.163229 -385.878533 -385.872174 -385.871230 -385.908691  27.817 -1905.774953 -1918.672146 -1929.341054 -1775.444472
37435    gdb_37436             C1C2C3OCC(C=C3)N12       2.66461    2.036850    2.018190   0.5390   73.97 -0.2201  0.0028  0.2229   834.4353  0.151481 -401.911100 -401.904970 -401.904026 -401.941039  26.823 -1777.606868 -1789.758579 -1799.834491 -1653.516335
37436    gdb_37437               C1CC2C=CC1C1OC21       2.52966    1.995150    1.967040   1.6152   76.31 -0.2380  0.0131  0.2511   864.9608  0.163657 -385.886462 -385.880181 -385.879237 -385.916551  27.538 -1910.750472 -1923.696610 -1934.365518 -1780.376692
37437    gdb_37438               C1OC2C=CC1C1NC21       2.64788    2.015500    1.989160   2.6974   73.76 -0.2319  0.0088  0.2407   839.8467  0.151854 -401.915950 -401.909808 -401.908864 -401.945920  26.891 -1780.650286 -1792.794468 -1802.870380 -1656.579207
37438    gdb_37439               C1OC2C=CC1C1OC21       2.66117    2.041600    2.011740   2.6608   69.63 -0.2421 -0.0015  0.2406   819.5578  0.139077 -421.799534 -421.793461 -421.792517 -421.829498  26.164 -1719.869137 -1731.168064 -1740.650980 -1602.531857
37439    gdb_37440                C1C2C1C1CCC2CC1       2.34063    1.834110    1.814750   0.1388   86.22 -0.2512  0.0785  0.3298   974.1549  0.211807 -351.170814 -351.163894 -351.162950 -351.201488  30.509 -2225.174524 -2241.274523 -2254.315415 -2068.681937
37440    gdb_37441                C1C2C1C1CCC2CO1       2.47168    1.889820    1.858640   1.5211   79.60 -0.2373  0.0793  0.3166   923.0226  0.187451 -387.092596 -387.085869 -387.084924 -387.123176  29.098 -2039.758793 -2054.202167 -2066.056440 -1896.322158
37441    gdb_37442                C1C2C1C1COC2CO1       2.57091    1.945120    1.902250   1.1184   72.74 -0.2429  0.0819  0.3248   874.2365  0.163321 -423.010336 -423.003870 -423.002926 -423.040722  27.610 -1851.806669 -1864.636091 -1875.304999 -1721.363236
37442    gdb_37443                C1C2C1C1OCC2CO1       2.57174    1.939790    1.924830   2.2137   72.45 -0.2466  0.0812  0.3278   872.3845  0.163628 -423.017296 -423.010890 -423.009945 -423.047653  27.396 -1856.174132 -1869.041204 -1879.709485 -1725.712501
37443    gdb_37444              C1C2C3CCC(CO3)N12       2.47439    1.935630    1.917060   1.8033   76.27 -0.2270  0.0814  0.3084   893.7106  0.175769 -403.127086 -403.120543 -403.119599 -403.157487  28.228 -1912.797407 -1926.467063 -1937.728967 -1775.625822
37444    gdb_37445              C1C2C3OCC(CO3)N12       2.60860    2.002140    1.970260   1.2587   69.37 -0.2313  0.0893  0.3206   843.1953  0.151713 -439.052861 -439.046594 -439.045650 -439.083103  26.569 -1729.887318 -1741.952434 -1752.028346 -1605.730898
37445    gdb_37446                C1CC2CCC1C1OC21       2.37612    1.897950    1.862970   1.7858   78.75 -0.2577  0.0793  0.3370   926.1450  0.187557 -387.099468 -387.092676 -387.091731 -387.130198  29.020 -2044.071034 -2058.473621 -2070.327894 -1900.728526
37446    gdb_37447                C1CC2OCC1C1NC21       2.46186    1.917240    1.902950   1.6300   76.05 -0.2357  0.0716  0.3073   896.9609  0.176081 -403.134148 -403.127541 -403.126596 -403.164667  28.321 -1917.228875 -1930.858371 -1942.119647 -1780.131336
37447    gdb_37448                C1CC2OCC1C1OC21       2.47337    1.940780    1.924210   0.9833   72.02 -0.2432  0.0836  0.3268   876.3482  0.163299 -423.017760 -423.011221 -423.010276 -423.048283  27.578 -1856.465296 -1869.248910 -1879.917190 -1726.107832
37448    gdb_37449                C1NC2COC1C1NC21       2.53943    1.953600    1.917770   2.4125   72.56 -0.2159  0.0705  0.2863   869.8392  0.164822 -419.172066 -419.165567 -419.164622 -419.202506  27.680 -1792.418590 -1805.226676 -1815.894957 -1661.648852
37449    gdb_37450                C1OC2COC1C1NC21       2.58700    1.976860    1.930660   2.2673   69.48 -0.2421  0.0670  0.3091   850.7663  0.151745 -439.048662 -439.042305 -439.041361 -439.078999  26.847 -1727.252408 -1739.261048 -1749.336960 -1603.155601
37450    gdb_37451                C1OC2COC1C1OC21       2.59836    1.999580    1.952570   1.4850   65.47 -0.2509  0.0735  0.3244   830.6647  0.138923 -458.931348 -458.925055 -458.924111 -458.961692  26.118 -1665.907756 -1677.068003 -1686.550919 -1548.552905
37451    gdb_37452                C1OC2OCC1C1NC21       2.59246    1.966270    1.952920   2.9237   69.16 -0.2396  0.0677  0.3072   849.2110  0.152040 -439.056393 -439.050092 -439.049147 -439.086702  26.657 -1732.103680 -1744.147460 -1754.222745 -1607.989302
37452    gdb_37453                C1OC2OCC1C1OC21       2.60407    1.989030    1.974490   2.4002   65.11 -0.2555  0.0810  0.3365   829.1214  0.139203 -458.939391 -458.933151 -458.932207 -458.969711  25.940 -1670.954811 -1682.148316 -1691.631232 -1553.584900
37453    gdb_37454              C1C2C1C1CCC3C2C13       2.65699    1.989810    1.696150   0.3024   82.92 -0.2344  0.0751  0.3096   925.1700  0.187485 -349.937648 -349.931211 -349.930267 -349.967964  28.593 -2079.203381 -2093.829361 -2105.684261 -1935.857107
37454    gdb_37455              C1C2C1C1COC3C2C13       2.76367    2.084680    1.792330   1.5925   75.88 -0.2221  0.0773  0.2994   864.2318  0.163372 -385.860087 -385.853963 -385.853019 -385.890146  26.931 -1894.199922 -1907.244580 -1917.913488 -1763.807317
37455    gdb_37456              C1C2C1C1OCC3C2C13       2.78205    2.067820    1.735450   1.5937   76.07 -0.2338  0.0707  0.3045   874.7344  0.163195 -385.859233 -385.852995 -385.852051 -385.889479  27.093 -1893.664030 -1906.637151 -1917.306059 -1763.388769
37456    gdb_37457              C1C2C1N1C3COC2C13       2.82000    2.137470    1.799840   0.2806   72.81 -0.2305  0.0699  0.3004   842.0686  0.151082 -401.893031 -401.886916 -401.885972 -401.923161  26.332 -1766.268408 -1778.429532 -1788.505444 -1642.297730
37457    gdb_37458            C1C2C3C4OCC(C34)N12       2.82065    2.156630    1.828930   1.2713   72.62 -0.2223  0.0786  0.3009   833.9500  0.151679 -401.898689 -401.892726 -401.891782 -401.928614  25.993 -1769.818853 -1782.075359 -1792.151271 -1645.719536
37458    gdb_37459              C1C2C3COC4C3C4N12       2.84095    2.104890    1.832530   1.7776   72.49 -0.2159  0.0764  0.2922   837.3048  0.151584 -401.895694 -401.889691 -401.888747 -401.925690  26.021 -1767.939464 -1780.170869 -1790.246781 -1643.884700
37459    gdb_37460              C1C2C3OCC4C3C4N12       2.85842    2.089490    1.773410   1.2090   72.77 -0.2243  0.0664  0.2906   847.5684  0.151334 -401.894882 -401.888746 -401.887802 -401.925098  26.211 -1767.429927 -1779.577873 -1789.653785 -1643.513214
37460    gdb_37461              C1CC2C3NC3C3C1N23       2.74752    2.103620    1.786110   1.9173   75.98 -0.2155  0.0663  0.2818   865.3199  0.164488 -382.026872 -382.020712 -382.019767 -382.056997  26.821 -1837.983901 -1851.005340 -1861.673621 -1707.272521
37461    gdb_37462              C1CC2C3OC3C3C1C23       2.67729    2.124100    1.796120   1.7918   75.71 -0.2457  0.0738  0.3196   865.3933  0.163375 -385.869148 -385.862980 -385.862035 -385.899274  26.920 -1899.885781 -1912.902828 -1923.571109 -1769.535219
37462    gdb_37463              C1CC2C3OC3C3C1N23       2.76201    2.154180    1.823920   0.3584   72.07 -0.2234  0.0606  0.2839   840.2410  0.151705 -401.911779 -401.905713 -401.904768 -401.941863  26.045 -1778.032946 -1790.224819 -1800.300103 -1654.033403
37463    gdb_37464              C1CN2C3C4NC4C1C23       2.72909    2.119900    1.800030   2.6103   76.25 -0.2091  0.0664  0.2755   861.3980  0.164156 -382.018702 -382.012562 -382.011617 -382.048778  26.889 -1832.857153 -1845.891142 -1856.559423 -1702.115025
37464    gdb_37465              C1CN2C3C4OC4C1C23       2.74086    2.171670    1.837150   2.0050   72.25 -0.2225  0.0588  0.2813   836.6657  0.151381 -401.903666 -401.897609 -401.896665 -401.933715  26.128 -1772.941966 -1785.139486 -1795.215398 -1648.920460
37465    gdb_37466              C1OC2C3C4OC4C1C23       2.82529    2.161360    1.834150   3.0197   68.84 -0.2246  0.0665  0.2911   819.8570  0.138885 -421.783444 -421.777471 -421.776527 -421.813486  25.485 -1709.772517 -1721.134195 -1730.617111 -1592.484183
37466    gdb_37467              C1OC2C3NC3C3C1C23       2.77714    2.144280    1.797180   2.4774   72.74 -0.2200  0.0637  0.2837   843.1381  0.151958 -401.901154 -401.895152 -401.894208 -401.931157  26.122 -1771.365663 -1783.597696 -1793.673608 -1647.315291
37467    gdb_37468              C1OC2C3OC3C3C1C23       2.79008    2.197360    1.834450   2.7650   68.70 -0.2353  0.0580  0.2932   818.4082  0.139249 -421.785850 -421.779944 -421.779000 -421.815810  25.332 -1711.282304 -1722.686025 -1732.168941 -1593.942513
37468    gdb_37469                C1C2C1C1CCCCC21       2.73817    1.566890    1.295070   0.2316   87.47 -0.2439  0.0800  0.3239  1098.9086  0.210022 -351.142085 -351.134565 -351.133621 -351.173778  31.633 -2207.146818 -2222.870311 -2235.911203 -2051.293663
37469    gdb_37470                C1C2C1C1COCCC21       2.81270    1.657350    1.387650   1.4153   80.63 -0.2352  0.0814  0.3166  1022.3722  0.186357 -387.061871 -387.054694 -387.053750 -387.093265  29.829 -2020.478579 -2034.639574 -2046.494474 -1877.552736
37470    gdb_37471                C1C2C1C1OCCCC21       2.84719    1.649680    1.359440   1.2986   80.91 -0.2320  0.0832  0.3152  1033.2505  0.185891 -387.065187 -387.057878 -387.056933 -387.096783  30.122 -2022.559398 -2036.637563 -2048.491835 -1879.760313
37471    gdb_37472                C1C2C1C1OCCOC21       2.94048    1.722930    1.411450   0.3472   74.08 -0.2306  0.0834  0.3140   974.1185  0.161924 -422.984686 -422.977647 -422.976703 -423.016092  28.553 -1835.711064 -1848.180922 -1858.849830 -1705.907689
37472    gdb_37473                C1C2C1C1OCOCC21       2.92848    1.733390    1.446590   1.9203   73.60 -0.2418  0.0831  0.3249   962.5010  0.162318 -422.990671 -422.983727 -422.982783 -423.021973  28.235 -1839.466705 -1851.996177 -1862.665085 -1709.598070
37473    gdb_37474                C1C2C3CCOCC3N12       2.86458    1.701750    1.416110   2.0341   76.85 -0.2286  0.0781  0.3067   989.0136  0.174705 -403.100845 -403.093810 -403.092866 -403.132084  28.973 -1896.330943 -1909.691865 -1920.953769 -1759.685211
37474    gdb_37475                C1C2C3OCCCC3N12       2.90171    1.687650    1.382870   1.4649   77.04 -0.2245  0.0790  0.3035  1000.9661  0.174224 -403.102151 -403.094968 -403.094024 -403.133622  29.300 -1897.150470 -1910.418520 -1921.680424 -1760.650319
37475    gdb_37476                C1C2C3OCOCC3N12       2.97756    1.779540    1.476160   1.3305   69.86 -0.2363  0.0737  0.3100   930.1207  0.150688 -439.027857 -439.021070 -439.020126 -439.058964  27.371 -1714.197083 -1725.935894 -1736.011806 -1590.583458
37476    gdb_37477                C1CC2C3NC3C2CO1       3.28709    1.506740    1.250380   2.6255   77.48 -0.2245  0.0771  0.3016  1046.5702  0.174583 -403.098294 -403.091056 -403.090112 -403.129962  29.360 -1894.730168 -1907.963705 -1919.225609 -1758.353637
37477    gdb_37478                C1CC2C3OC3C2CO1       2.89740    1.682310    1.395270   2.0971   73.30 -0.2387  0.0783  0.3170   979.0538  0.162035 -422.984470 -422.977438 -422.976494 -423.015903  28.412 -1835.575522 -1848.049773 -1858.718681 -1705.789090
37478    gdb_37479                C1CCC2C3OC3C2C1       2.75103    1.655600    1.359500   1.6813   80.40 -0.2478  0.0836  0.3315  1034.9831  0.185731 -387.068452 -387.061122 -387.060178 -387.100115  30.093 -2024.608215 -2038.673202 -2050.528102 -1881.851173
37479    gdb_37480                C1COC2C3NC3C2C1       2.82491    1.698720    1.395450   1.9767   77.35 -0.2214  0.0755  0.2969  1000.2238  0.174662 -403.104292 -403.097156 -403.096212 -403.135704  29.323 -1898.493967 -1911.791510 -1923.053414 -1761.956793
37480    gdb_37481                C1COC2C3NC3C2N1       2.90516    1.736040    1.422280   1.9264   73.83 -0.2016  0.0738  0.2755   967.6852  0.163494 -419.143047 -419.136058 -419.135113 -419.174338  28.551 -1774.208906 -1786.709513 -1797.377794 -1643.973179
37481    gdb_37482                C1COC2C3NC3C2O1       2.89980    1.791380    1.462910   1.6510   70.73 -0.2253  0.0734  0.2987   939.4152  0.150286 -439.020485 -439.013556 -439.012611 -439.051775  27.851 -1709.571087 -1721.220791 -1731.296076 -1586.072296
37482    gdb_37483                C1COC2C3OC3C2C1       2.84105    1.729660    1.414410   1.6864   73.38 -0.2332  0.0833  0.3166   975.1331  0.161825 -422.988405 -422.981354 -422.980410 -423.019814  28.563 -1838.044770 -1850.507098 -1861.176006 -1708.243278
37483    gdb_37484                C1COC2C3OC3C2O1       2.91724    1.825620    1.484020   1.5010   66.78 -0.2351  0.0783  0.3133   914.7001  0.137429 -458.903776 -458.896927 -458.895982 -458.935072  27.091 -1648.606078 -1659.417430 -1668.899719 -1531.848615
37484    gdb_37485                C1OCC2C3NC3C2O1       2.97448    1.745880    1.445070   3.0598   70.58 -0.2260  0.0743  0.3003   945.6219  0.150514 -439.023378 -439.016462 -439.015518 -439.054803  27.573 -1711.386470 -1723.044333 -1733.120245 -1587.972393
37485    gdb_37486                C1OCC2C3OC3C2O1       2.99102    1.780560    1.467760   3.2686   66.68 -0.2470  0.0769  0.3239   920.4018  0.137728 -458.907378 -458.900555 -458.899611 -458.938795  26.784 -1650.866365 -1661.694033 -1671.176949 -1534.184831
37486    gdb_37487           C1C2C3C4CC=C(C13)C24       3.79255    1.908950    1.639220   1.0862   85.30 -0.1949 -0.0240  0.1710   874.1156  0.162407 -348.655635 -348.649757 -348.648812 -348.685298  26.616 -1902.580305 -1915.779957 -1926.448237 -1772.195230
37487    gdb_37488             C1C2C3C1C1=CCN3C21       3.82148    1.992990    1.685050   0.9379   81.56 -0.2004 -0.0360  0.1643   841.1612  0.150469 -364.688768 -364.682889 -364.681945 -364.718423  26.204 -1774.767389 -1787.077234 -1797.153146 -1650.754668
37488    gdb_37489             C1C2C3C4CC=C2C4N13       3.87705    1.952230    1.667640   1.4359   81.22 -0.2046 -0.0325  0.1720   847.2090  0.150726 -364.689297 -364.683520 -364.682576 -364.718911  25.802 -1775.099342 -1787.473192 -1797.549104 -1651.060893
37489    gdb_37490             C1C2C3C4CC=C3C1N24       3.87639    1.959390    1.685850   0.6477   82.00 -0.2042 -0.0362  0.1681   844.1720  0.150656 -364.689059 -364.683210 -364.682266 -364.718711  26.024 -1774.949995 -1787.278664 -1797.354576 -1650.935391
37490    gdb_37491             C1C=C2C3OC4C3C1C24       3.91063    1.934620    1.666890   2.1808   76.89 -0.2072 -0.0359  0.1712   830.0120  0.138308 -384.576225 -384.570605 -384.569661 -384.605755  25.108 -1716.416583 -1728.000399 -1737.483315 -1599.062987
37491    gdb_37492             C1C=C2C3OC4C3N1C24       3.94788    2.022060    1.717690   1.6452   73.22 -0.2124 -0.0494  0.1630   796.5542  0.126353 -400.608338 -400.602755 -400.601811 -400.637829  24.615 -1587.963608 -1598.681461 -1607.571381 -1476.962913
37492    gdb_37493             C1C2C3C1C1C=C3CC21       3.34867    2.166990    1.911630   1.2259   83.30 -0.1873 -0.0664  0.1208   813.2654  0.162602 -348.627009 -348.621268 -348.620324 -348.656463  26.359 -1884.617232 -1897.902853 -1908.571761 -1754.101008
37493    gdb_37494             C1C2C3C1C1N=C3OC21       3.43521    2.282620    1.881050   3.9458   70.15 -0.2005 -0.0499  0.1506   762.2968  0.125023 -400.599515 -400.593736 -400.592792 -400.629070  25.525 -1582.427096 -1593.021958 -1601.911878 -1471.466562
37494    gdb_37495             C1C2C3C1N1CC3=CC21       3.40344    2.248340    1.957970   0.6611   79.62 -0.1912 -0.0812  0.1100   784.5128  0.150477 -364.655212 -364.649318 -364.648374 -364.684831  26.191 -1753.710697 -1766.011129 -1776.087041 -1629.675386
37495    gdb_37496             C1C2C3N1C1C=C3CC21       3.41559    2.233010    1.959790   2.2477   79.35 -0.1975 -0.0734  0.1241   784.9586  0.150808 -364.658625 -364.652961 -364.652017 -364.688031  25.663 -1755.852386 -1768.297144 -1778.373056 -1631.683415
37496    gdb_37497             C1C2C3N1C1CC3=CC21       3.38028    2.251560    1.962680   1.8638   81.29 -0.1892 -0.0672  0.1220   784.5810  0.150696 -364.665575 -364.659858 -364.658914 -364.695021  25.793 -1760.213573 -1772.625074 -1782.700986 -1636.069703
37497    gdb_37498             N1C2C3C1C1N=C3OC21       3.48307    2.313340    1.926880   3.8108   66.96 -0.2011 -0.0645  0.1366   735.8251  0.113578 -416.635542 -416.629887 -416.628943 -416.665002  24.891 -1456.430191 -1466.213684 -1474.510608 -1351.787418
37498    gdb_37499             O1C2C3C1C1N=C3OC21       3.46419    2.358230    2.047900   2.0524   64.90 -0.2179 -0.1151  0.1028   704.4813  0.101131 -436.514728 -436.509336 -436.508391 -436.544057  23.524 -1392.889257 -1401.949232 -1409.652533 -1294.901845
37499    gdb_37500           C1C2C3C4C=CC(C13)C24       3.66875    1.967510    1.711880   0.2588   81.79 -0.2273  0.0199  0.2472   853.8041  0.164106 -348.729045 -348.723448 -348.722504 -348.758506  25.674 -1948.645741 -1962.021723 -1972.690631 -1818.133909
37500    gdb_37501             C1C2C3C1N1C3C=CC21       3.78077    2.016860    1.756450   1.7183   78.05 -0.2136  0.0103  0.2239   825.4721  0.152244 -364.761241 -364.755727 -364.754783 -364.790647  24.985 -1820.244849 -1832.783734 -1842.859646 -1696.075878
37501    gdb_37502             C1C2C3C4C=CC2C4N13       3.76034    2.011000    1.741560   1.4977   77.98 -0.2244  0.0117  0.2362   827.0681  0.152487 -364.764316 -364.758841 -364.757896 -364.793712  24.799 -1822.174439 -1834.737797 -1844.813082 -1697.999193
37502    gdb_37503             C1C2C3C4C=CC3C1N24       3.75806    2.013500    1.760500   1.4622   78.31 -0.2263  0.0072  0.2335   825.3119  0.152395 -364.766393 -364.760879 -364.759934 -364.795806  24.947 -1823.477776 -1836.016660 -1846.091945 -1699.313197
37503    gdb_37504             C1C2C3C4C=CC3N1C24       3.74173    2.033420    1.763500   1.4355   78.07 -0.2205  0.0111  0.2315   822.9932  0.152245 -364.756808 -364.751308 -364.750364 -364.786196  24.983 -1817.463102 -1830.010772 -1840.086684 -1693.282836
37504    gdb_37505             N1C2C3C1C1N=CN3C21       3.87461    2.091990    1.817870   2.1933   69.30 -0.2267 -0.0093  0.2174   772.5094  0.129587 -396.861324 -396.856125 -396.855180 -396.890566  23.058 -1585.839490 -1596.797679 -1605.686972 -1474.322355
37505    gdb_37506           O1C2C3C4C=CC(C13)C24       3.77698    1.993400    1.734190   1.6390   73.43 -0.2193  0.0097  0.2290   812.3361  0.140043 -384.648724 -384.643347 -384.642402 -384.678085  24.269 -1761.910358 -1773.646658 -1783.128947 -1644.450713
37506    gdb_37507             O1C2C3C1C1N=CN3C21       3.92004    2.102440    1.830210   1.1983   65.17 -0.2411 -0.0167  0.2244   754.0956  0.116784 -416.743653 -416.738546 -416.737602 -416.772865  22.348 -1524.270817 -1534.398184 -1542.695108 -1419.472421
37507    gdb_37508              C1C2C3C1C1CC3CC21       3.11132    2.092540    1.840070   0.0993   83.60 -0.2740  0.0988  0.3728   865.2715  0.188984 -349.959308 -349.953714 -349.952770 -349.988757  26.277 -2092.795226 -2107.950196 -2119.805096 -1948.904902
37508    gdb_37509              C1C2C3C1C1OC3CC21       3.23120    2.139420    1.876220   1.4986   76.09 -0.2417  0.0974  0.3391   822.1519  0.164948 -385.885337 -385.879955 -385.879011 -385.914684  24.859 -1910.044525 -1923.554793 -1934.223701 -1779.205133
37509    gdb_37510              C1C2C3C1C1OC3OC21       3.35001    2.195350    1.910660   2.2050   68.36 -0.2605  0.0895  0.3499   779.9427  0.141026 -421.813720 -421.808582 -421.807638 -421.842951  23.300 -1728.770980 -1740.656628 -1750.139544 -1610.973735
37510    gdb_37511            C1C2C3C4CC(C2O4)N13       3.28750    2.212610    1.923170   0.6626   72.46 -0.2227  0.0879  0.3106   793.0362  0.153223 -401.917865 -401.912601 -401.911657 -401.947136  24.070 -1781.851966 -1794.547101 -1804.623013 -1657.342258
37511    gdb_37512              C1C2C3OC4C3N1CC24       3.29539    2.166200    1.926410   1.2071   71.62 -0.2219  0.0726  0.2945   792.8457  0.153304 -401.908946 -401.903705 -401.902761 -401.938211  23.980 -1776.255213 -1788.964781 -1799.040693 -1651.741740
37512    gdb_37513            C1C2CC3C4OC(C24)C13       3.18655    2.117450    1.875620   1.8482   75.51 -0.2333  0.0839  0.3172   823.3123  0.164864 -385.879923 -385.874537 -385.873593 -385.909277  24.900 -1906.647191 -1920.154950 -1930.823858 -1775.812192
37513    gdb_37514            C1C2OC3C4OC(C24)C13       3.31045    2.164060    1.912450   1.5446   68.05 -0.2314  0.0776  0.3090   780.8390  0.140801 -421.802991 -421.797825 -421.796881 -421.832235  23.479 -1722.038436 -1733.906513 -1743.389429 -1604.249349
37514    gdb_37515              O1C2C3C1C1OC3OC21       3.43581    2.220640    1.949250   0.8994   60.44 -0.2399  0.0651  0.3050   738.9444  0.116840 -457.728693 -457.723780 -457.722836 -457.757811  21.900 -1539.082539 -1549.331644 -1557.628568 -1434.329324
37515    gdb_37516             C1C2C3C1C1CC=C3C21       3.67430    1.925150    1.720120   1.0473   84.78 -0.1988 -0.0351  0.1637   859.0276  0.162269 -348.652805 -348.646904 -348.645960 -348.682467  26.695 -1900.804455 -1913.989674 -1924.658582 -1770.418752
37516    gdb_37517             C1C2C3C1N1CC=C3C21       3.73232    2.021620    1.777330   0.8699   81.10 -0.2024 -0.0473  0.1551   823.5494  0.150356 -364.681858 -364.676025 -364.675081 -364.711442  26.174 -1770.431302 -1782.770012 -1792.845924 -1646.374028
37517    gdb_37518             C1C2C3C4CC=C3C2N14       3.71418    2.004020    1.788030   0.8669   81.40 -0.2087 -0.0505  0.1582   824.4096  0.150406 -364.679852 -364.674009 -364.673065 -364.709465  26.100 -1769.172519 -1781.504954 -1791.580866 -1645.133443
37518    gdb_37519             C1C2C3N1C1C2CC=C31       3.77292    1.966060    1.751790   2.3807   80.70 -0.2076 -0.0460  0.1616   831.7452  0.150663 -364.686203 -364.680431 -364.679487 -364.715797  25.773 -1773.157829 -1785.534816 -1795.610728 -1649.106830
37519    gdb_37520             C1C=C2C3C4OC3C1C24       3.77526    1.957130    1.741200   1.2087   76.74 -0.2094 -0.0452  0.1641   817.4197  0.138229 -384.572660 -384.566989 -384.566044 -384.602219  25.230 -1714.179513 -1725.731326 -1735.213615 -1596.844115
37520    gdb_37521            C1C2C3C4CCC(C13)C24       3.44134    1.857410    1.616670   0.1066   84.16 -0.2602  0.0915  0.3517   919.7175  0.187953 -349.943245 -349.937179 -349.936235 -349.973274  27.148 -2082.715549 -2097.574334 -2109.429234 -1939.189180
37521    gdb_37522            C1C2C3C4OCC(C13)C24       3.60771    1.889830    1.659940   1.5166   76.72 -0.2320  0.0956  0.3276   869.6544  0.164088 -385.865095 -385.859327 -385.858383 -385.894892  25.520 -1897.342487 -1910.610538 -1921.279446 -1766.785475
37522    gdb_37523            C1C2C3C4COC(C13)C24       3.58035    1.906620    1.665280   1.6267   76.91 -0.2326  0.0965  0.3291   868.6805  0.164014 -385.864346 -385.858554 -385.857609 -385.894158  25.598 -1896.872483 -1910.125473 -1920.793754 -1766.324883
37523    gdb_37524              C1C2C3C4COC2C4N13       3.66478    1.945270    1.692260   0.6735   72.96 -0.2216  0.0746  0.2963   842.1242  0.152370 -401.897255 -401.891575 -401.890631 -401.927016  24.748 -1768.919006 -1781.353096 -1791.429008 -1644.716777
37524    gdb_37525              C1C2C3C4COC3C1N24       3.65545    1.955180    1.717590   1.4964   73.18 -0.2248  0.0948  0.3196   838.2573  0.152303 -401.900770 -401.895091 -401.894147 -401.930494  24.823 -1771.124700 -1783.559418 -1793.635330 -1646.899253
37525    gdb_37526              C1C2C3C4OCC2C4N13       3.69007    1.929010    1.687370   1.8378   72.84 -0.2287  0.0726  0.3013   843.2369  0.152370 -401.897477 -401.891811 -401.890867 -401.927230  24.705 -1769.058313 -1781.501189 -1791.577101 -1644.851064
37526    gdb_37527              C1C2C3C4OCC3N1C24       3.67949    1.953370    1.708040   2.1173   73.19 -0.2288  0.0840  0.3128   838.1928  0.152295 -401.893923 -401.888282 -401.887338 -401.923611  24.790 -1766.828146 -1779.286709 -1789.362621 -1642.580109
37527    gdb_37528              C1CC2C3OC4C3C1C24       3.54141    1.879990    1.633650   1.8178   76.05 -0.2359  0.0797  0.3156   877.7443  0.163947 -385.864548 -385.858697 -385.857752 -385.894500  25.711 -1896.999240 -1910.215207 -1920.883488 -1766.539491
37528    gdb_37529              C1CN2C3C4OC3C1C24       3.61828    1.950310    1.682170   1.5434   72.49 -0.2283  0.0683  0.2967   844.5336  0.152192 -401.902304 -401.896601 -401.895657 -401.932124  24.886 -1772.087299 -1784.506957 -1794.582869 -1647.922093
37529    gdb_37530              C1OC2C3C4OC3C1C24       3.71689    1.911600    1.678620   0.4820   68.71 -0.2384  0.0770  0.3154   827.9288  0.139973 -421.784651 -421.779098 -421.778154 -421.814359  24.119 -1710.529921 -1722.155152 -1731.638068 -1593.031998
37530    gdb_37531              C1OC2C3OC4C3C1C24       3.68515    1.931080    1.685850   2.1690   68.83 -0.2311  0.0782  0.3093   826.8742  0.139947 -421.783719 -421.778150 -421.777206 -421.813433  24.165 -1709.945082 -1721.560274 -1731.043190 -1592.450925
37531    gdb_37532             C1C2C3C1C21C=CCC31       3.86155    1.655080    1.417410   0.2152   85.26 -0.2283  0.0144  0.2427   958.7010  0.161705 -348.661706 -348.655378 -348.654434 -348.691951  27.526 -1906.389912 -1919.307185 -1929.976093 -1776.370047
37532    gdb_37533             C1C2C3C1C21C=CCN31       3.98363    1.701660    1.459970   1.2274   81.70 -0.2034  0.0085  0.2119   925.7786  0.149454 -364.697429 -364.691189 -364.690244 -364.727579  26.996 -1780.202245 -1792.285558 -1802.360843 -1656.500141
37533    gdb_37534             C1C2C3C1C21N=COC31       4.10025    1.757200    1.511810   1.5558   72.37 -0.2456  0.0042  0.2498   869.1739  0.126606 -400.644453 -400.638594 -400.637650 -400.674391  24.753 -1610.626095 -1621.170757 -1630.060677 -1499.905897
37534    gdb_37535             C1C2C3C4CC=CC24N13       3.95113    1.687660    1.443120   2.0017   81.53 -0.2235  0.0039  0.2274   930.6350  0.149903 -364.689825 -364.683575 -364.682631 -364.720018  26.846 -1775.430666 -1787.507705 -1797.583617 -1651.755545
37535    gdb_37536             C1C2N3C1C21C=CCC31       3.96398    1.673400    1.435260   1.8014   81.22 -0.2191  0.0057  0.2248   934.5060  0.149766 -364.690141 -364.683866 -364.682922 -364.720350  26.980 -1775.628959 -1787.690310 -1797.766222 -1651.963878
37536    gdb_37537             C1C=CC23C1C1C2OC31       3.98224    1.647900    1.405240   2.0365   77.00 -0.2258  0.0046  0.2303   924.9188  0.137306 -384.573884 -384.567723 -384.566779 -384.604080  26.326 -1714.947584 -1726.191918 -1735.674834 -1598.011909
37537    gdb_37538             C1C=CC23C4NC2C4N13       4.04875    1.704710    1.456130   1.3763   77.82 -0.2098  0.0046  0.2144   906.4469  0.137947 -380.729981 -380.723854 -380.722910 -380.760082  26.291 -1652.024747 -1663.289788 -1672.772704 -1534.669268
37538    gdb_37539             C1C=CC23C4OC2C4N13       4.11890    1.689520    1.444060   1.8159   73.70 -0.2152 -0.0019  0.2134   893.5341  0.124855 -400.607349 -400.601264 -400.600320 -400.637461  25.831 -1587.343001 -1597.745846 -1606.635766 -1476.731990
37539    gdb_37540             N1C2C3C1C21N=COC31       4.17458    1.759630    1.508340   2.7264   68.66 -0.2369 -0.0008  0.2361   850.1421  0.115075 -416.676043 -416.670301 -416.669356 -416.705925  24.061 -1481.844933 -1491.573833 -1499.870129 -1377.466969
37540    gdb_37541             N1C=NC23C1C1C2OC31       4.15503    1.749850    1.491430   4.2788   68.80 -0.2313  0.0052  0.2364   853.8354  0.114801 -416.681639 -416.675839 -416.674895 -416.711532  24.508 -1485.356474 -1495.048978 -1503.345902 -1380.985412
37541    gdb_37542             O1C2C3C1C21N=COC31       4.24503    1.747590    1.498430   2.3259   64.51 -0.2473 -0.0073  0.2400   836.2242  0.102026 -436.553919 -436.548223 -436.547279 -436.583806  23.583 -1417.481963 -1426.351175 -1434.055103 -1319.844700
37542    gdb_37543             C1C2C3C1C21CC=CC31       3.77611    1.698670    1.450390   0.2932   84.52 -0.2387  0.0198  0.2585   944.7652  0.161660 -348.664150 -348.657855 -348.656911 -348.694346  27.406 -1907.923544 -1920.861525 -1931.530433 -1777.872932
37543    gdb_37544             C1C2C3C1C21OC=NC31       4.08226    1.760660    1.516430   1.6724   71.82 -0.2507  0.0070  0.2576   868.4954  0.126481 -400.640998 -400.635139 -400.634195 -400.670926  24.815 -1608.458052 -1619.002713 -1627.892633 -1497.731579
37544    gdb_37545             C1C2C3C4C=CCC24N13       3.86427    1.731780    1.477510   1.8129   80.77 -0.2270  0.0097  0.2367   916.6330  0.149829 -364.692085 -364.685857 -364.684912 -364.722242  26.769 -1776.848837 -1788.939680 -1799.014965 -1653.151125
37545    gdb_37546             C1C2N3C1C21CC=CC31       3.87682    1.714020    1.465680   2.0647   80.84 -0.2164  0.0076  0.2240   922.3991  0.149798 -364.693537 -364.687299 -364.686355 -364.723700  26.837 -1777.759980 -1789.844548 -1799.920460 -1654.066033
37546    gdb_37547             C1C=CC2C3C4OC3C124       3.88045    1.697730    1.443460   1.9795   76.44 -0.2301  0.0113  0.2415   909.5837  0.137300 -384.576638 -384.570515 -384.569571 -384.606783  26.201 -1716.675744 -1727.943923 -1737.426839 -1599.708066
37547    gdb_37548             C1N=CN2C3C4NC3C124       4.15870    1.717590    1.480320   2.8909   73.47 -0.2211  0.0110  0.2321   877.7730  0.127042 -396.796569 -396.790607 -396.789663 -396.826631  25.017 -1545.205144 -1555.684545 -1564.574465 -1434.202567
37548    gdb_37549             C1N=CN2C3C4OC3C124       4.22980    1.703780    1.469220   1.5373   69.29 -0.2271  0.0053  0.2325   864.5987  0.113957 -416.673248 -416.667339 -416.666395 -416.703311  24.532 -1480.091046 -1489.715151 -1498.012075 -1375.826660
37549    gdb_37550             N1C2C3C1C21OC=NC31       4.15529    1.764690    1.514220   1.5761   68.14 -0.2388  0.0022  0.2410   849.0469  0.114986 -416.673120 -416.667382 -416.666438 -416.702992  24.101 -1480.010724 -1489.742134 -1498.039058 -1375.626485
37550    gdb_37551             N1C=NC2C3C4OC3C124       4.20037    1.713020    1.466290   2.3304   68.61 -0.2306  0.0091  0.2397   862.4296  0.113444 -416.671383 -416.665018 -416.664074 -416.702078  25.536 -1478.920741 -1488.258703 -1496.555627 -1375.052942
37551    gdb_37552             O1C2C3C1C21OC=NC31       4.22967    1.749130    1.501760   0.8506   64.04 -0.2527 -0.0033  0.2494   836.0914  0.101909 -436.550886 -436.545185 -436.544240 -436.580775  23.634 -1415.578728 -1424.444802 -1432.148103 -1317.942720
37552    gdb_37553             C1C2C3C1C21CCC=C31       3.99876    1.567240    1.319650   0.5693   87.09 -0.2149  0.0461  0.2610  1003.5878  0.161451 -348.660653 -348.653925 -348.652981 -348.691680  28.039 -1905.729145 -1918.395414 -1929.064322 -1776.199993
37553    gdb_37554             C1C2C3C1C21OCC=C31       4.16108    1.640950    1.382270   1.2016   79.88 -0.2207  0.0325  0.2532   940.7580  0.137444 -384.577457 -384.571092 -384.570148 -384.607942  26.548 -1717.189674 -1728.305996 -1737.788912 -1600.435349
37554    gdb_37555             C1C2C3N1C21CCC=C31       4.07255    1.605200    1.351030   1.6365   83.94 -0.2161  0.0230  0.2391   972.3911  0.149558 -364.689485 -364.682837 -364.681893 -364.720405  27.410 -1775.217313 -1787.044603 -1797.120515 -1651.998391
37555    gdb_37556             C1CC23C4OC2C4C3=C1       4.14190    1.556400    1.306240   1.4541   78.43 -0.2263  0.0348  0.2611   970.1644  0.136934 -384.572929 -384.566393 -384.565449 -384.603842  26.873 -1714.348313 -1725.357331 -1734.840247 -1597.862562
37556    gdb_37557             C1OC23C4NC2C4C3=C1       4.24136    1.642800    1.378720   2.5821   75.81 -0.2272  0.0256  0.2529   921.2834  0.125888 -400.610406 -400.604169 -400.603225 -400.640810  25.869 -1589.261296 -1599.568759 -1608.458679 -1478.833518
37557    gdb_37558             C1OC23C4OC2C4C3=C1       4.32966    1.623320    1.364910   2.5685   71.48 -0.2330  0.0203  0.2532   909.3994  0.112894 -420.489251 -420.483075 -420.482131 -420.519629  25.365 -1525.506382 -1534.963570 -1543.260494 -1421.799852
37558    gdb_37559              C1CC2C3C4CC3C24C1       3.56624    1.591010    1.363780   0.3012   86.44 -0.2563  0.0887  0.3449  1019.4131  0.185532 -349.876019 -349.869141 -349.868196 -349.907169  29.119 -2040.530629 -2054.879877 -2066.734149 -1897.707698
37559    gdb_37560              C1C2C3C1C21CCOC31       3.69853    1.650870    1.427420   1.5462   79.20 -0.2429  0.0862  0.3291   957.5493  0.161467 -385.794164 -385.787484 -385.786540 -385.825250  27.533 -1852.832647 -1865.528409 -1876.197317 -1723.084493
37560    gdb_37561              C1C2C3C1C21COCC31       3.75050    1.607620    1.391650   1.6617   79.26 -0.2409  0.0910  0.3319   967.0724  0.161649 -385.790538 -385.783916 -385.782971 -385.821450  27.455 -1850.557299 -1863.289457 -1873.957737 -1720.699959
37561    gdb_37562              C1CC2C3C4CC3C24O1       3.72191    1.647410    1.413310   1.4034   79.20 -0.2342  0.0890  0.3232   963.8369  0.161466 -385.793921 -385.787335 -385.786391 -385.824702  27.688 -1852.680162 -1865.434910 -1876.103818 -1722.740618
37562    gdb_37563              C1C2C3C1C21OCOC31       3.91099    1.687860    1.459760   0.8921   71.78 -0.2446  0.0734  0.3180   910.1891  0.137320 -421.711005 -421.704591 -421.703647 -421.741812  26.152 -1664.316393 -1675.401339 -1684.884255 -1547.508103
37563    gdb_37564              C1C2C3C4CCCC24N13       3.63779    1.625510    1.391320   1.8633   82.78 -0.2257  0.0746  0.3003   989.1928  0.173731 -365.905556 -365.898758 -365.897814 -365.936604  28.466 -1910.461191 -1923.971459 -1935.233363 -1773.951628
37564    gdb_37565              C1C2C3C4COCC24N13       3.83500    1.638970    1.417040   1.6067   75.68 -0.2386  0.0654  0.3040   938.6088  0.149796 -401.817861 -401.811321 -401.810376 -401.848676  26.810 -1719.098556 -1730.992989 -1741.068274 -1595.557722
37565    gdb_37566              C1C2C3C4OCCC24N13       3.78047    1.680710    1.450360   1.7091   75.57 -0.2344  0.0586  0.2930   930.3471  0.149559 -401.819754 -401.813147 -401.812203 -401.850745  26.934 -1720.286431 -1732.138821 -1742.214733 -1596.856038
37566    gdb_37567              C1C2N3C1C21CCCC31       3.64263    1.608810    1.379540   1.9642   82.65 -0.2172  0.0795  0.2966   995.6721  0.173648 -365.905591 -365.898748 -365.897804 -365.936824  28.576 -1910.483153 -1923.965184 -1935.227088 -1774.089680
37567    gdb_37568              C1C2N3C1C21COCC31       3.83180    1.627700    1.410330   1.5175   75.63 -0.2289  0.0763  0.3053   942.8938  0.149565 -401.818455 -401.811820 -401.810876 -401.849586  26.974 -1719.471296 -1731.306116 -1741.382028 -1596.128755
37568    gdb_37569              C1C2N3C1C21OCCC31       3.81904    1.656660    1.423210   1.0850   75.71 -0.2341  0.0716  0.3057   942.7851  0.149510 -401.824637 -401.818089 -401.817145 -401.855419  27.144 -1723.350557 -1735.239970 -1745.315882 -1599.789015
37569    gdb_37570              C1CC23C4OC2C4C3O1       3.81052    1.646100    1.416570   1.6475   71.10 -0.2350  0.0708  0.3058   923.2486  0.137075 -421.705293 -421.698766 -421.697821 -421.736437  26.319 -1660.732061 -1671.746099 -1681.228388 -1544.135242
37570    gdb_37571              C1CC2C3C4OC3C24C1       3.66455    1.587920    1.356040   2.0849   78.21 -0.2279  0.0732  0.3011   983.7942  0.161219 -385.788412 -385.781718 -385.780774 -385.819466  27.891 -1849.223215 -1861.910192 -1872.579100 -1719.454981
37571    gdb_37572              C1CC2C3C4OC3C24O1       3.85600    1.631840    1.396650   3.0590   71.14 -0.2312  0.0698  0.3010   932.0378  0.137028 -421.705024 -421.698618 -421.697674 -421.735716  26.478 -1660.563262 -1671.653228 -1681.136144 -1543.682808
37572    gdb_37573              C1CN2C3C4NC3C24C1       3.75142    1.634270    1.401120   1.1383   78.99 -0.2132  0.0685  0.2817   965.6860  0.162235 -381.947270 -381.940676 -381.939732 -381.978104  27.677 -1788.032930 -1800.782030 -1811.450938 -1657.766454
37573    gdb_37574              C1CN2C3C4OC3C24C1       3.81025    1.621720    1.390930   1.7163   74.78 -0.2219  0.0619  0.2838   952.1414  0.149172 -401.824516 -401.817975 -401.817031 -401.855341  27.195 -1723.274628 -1735.168434 -1745.244346 -1599.740069
37574    gdb_37575              C1OC2C3C4NC3C24O1       3.98780    1.687960    1.454540   1.8517   68.04 -0.2326  0.0673  0.2999   891.4210  0.125889 -437.743036 -437.736772 -437.735827 -437.773686  25.423 -1535.811962 -1546.101855 -1554.991147 -1425.282527
37575    gdb_37576              C1OC2C3C4OC3C24O1       4.06937    1.670460    1.440450   1.7934   63.90 -0.2409  0.0578  0.2987   878.9127  0.112884 -457.620988 -457.614788 -457.613844 -457.651584  24.936 -1471.496682 -1480.938183 -1489.235107 -1367.670926
37576    gdb_37577              C1OCC23C1C1C2OC31       3.86355    1.601380    1.380740   1.5134   71.16 -0.2390  0.0687  0.3077   932.6287  0.137247 -421.701843 -421.695385 -421.694441 -421.732718  26.247 -1658.567155 -1669.624491 -1679.107407 -1541.801536
37577    gdb_37578            C1C2C3C2C2C4C1C4C32       2.84418    2.405200    1.837710   0.0785   79.88 -0.2225  0.0843  0.3069   828.5302  0.164069 -348.697269 -348.691639 -348.690695 -348.726736  25.840 -1928.706015 -1942.061289 -1952.730197 -1798.197948
37578    gdb_37579            C1C2C3C2N2C4C1C4C32       2.89567    2.497440    1.885010   1.3512   76.41 -0.2082  0.0722  0.2803   799.4657  0.152402 -364.735216 -364.729729 -364.728785 -364.764605  24.842 -1803.913927 -1816.469755 -1826.545667 -1679.734289
37579    gdb_37580          C1C2C3C4C(C5C1N45)N23       2.96826    2.483020    1.896400   0.7947   72.40 -0.2128  0.0502  0.2630   780.5720  0.140423 -380.773851 -380.768352 -380.767408 -380.803273  24.407 -1679.553566 -1691.212684 -1700.695600 -1561.772010
37580    gdb_37581            O1C2C3C2C2C4C1C4C32       2.92234    2.514620    1.927740   1.4090   71.99 -0.2139  0.0733  0.2872   776.0901  0.139900 -384.612346 -384.606997 -384.606053 -384.641622  24.374 -1739.082835 -1750.836706 -1760.319622 -1621.569852
37581    gdb_37582            O1C2C3C2N2C4C1C4C32       2.97429    2.610070    1.975130   0.7432   68.52 -0.1995  0.0574  0.2570   748.2074  0.128134 -400.647716 -400.642502 -400.641558 -400.676921  23.393 -1612.673657 -1623.623062 -1632.512982 -1501.493495
37582    gdb_37583             C1C2C3C2C2C=CC3C12       3.41248    1.934000    1.921700   0.2817   80.55 -0.2271  0.0232  0.2503   835.5011  0.164641 -348.766208 -348.760626 -348.759682 -348.795624  25.745 -1971.965858 -1985.351252 -1996.020160 -1841.425788
37583    gdb_37584             C1C2C3C2C2C=CC3N12       3.49483    2.005650    1.982810   1.4407   76.69 -0.2313  0.0171  0.2484   803.8493  0.152876 -364.800628 -364.795171 -364.794227 -364.829950  24.973 -1844.960546 -1857.535199 -1867.611111 -1720.738865
37584    gdb_37585           C1C2C3C4C=CC(C14)N23       3.49579    1.983740    1.961380   1.5900   76.92 -0.2294  0.0120  0.2414   808.9980  0.152829 -364.807402 -364.801916 -364.800972 -364.836769  24.927 -1849.211292 -1861.767747 -1871.843659 -1725.017848
37585    gdb_37586             C1C2C3C=CC2C2C3N12       3.50520    1.958130    1.947170   1.5260   76.27 -0.2148  0.0121  0.2270   811.1907  0.152970 -364.804012 -364.798545 -364.797601 -364.833376  24.849 -1847.084037 -1859.652414 -1869.728326 -1722.888710
37586    gdb_37587             O1C2C3C2C2C=CC3C12       3.51905    1.981230    1.969850   1.3061   73.08 -0.2369  0.0188  0.2556   791.1494  0.140761 -384.688017 -384.682718 -384.681774 -384.717281  24.142 -1786.567069 -1798.352315 -1807.835231 -1669.046556
37587    gdb_37588              C1C2C3C2C2CC3CC12       2.70472    2.236220    1.926960   0.1437   82.97 -0.2547  0.0884  0.3432   860.4593  0.189241 -349.971223 -349.965532 -349.964588 -350.000751  26.608 -2100.271995 -2115.366097 -2127.220997 -1956.431245
37588    gdb_37589              C1C2C3C2C2CC3OC12       2.80070    2.317540    1.985880   1.5805   75.94 -0.2354  0.0854  0.3209   813.9528  0.164889 -385.897452 -385.891959 -385.891015 -385.926861  25.296 -1917.646796 -1931.087411 -1941.756319 -1786.846310
37589    gdb_37590              C1C2C3C2C2OC3CC12       2.78994    2.300060    1.950800   1.5259   75.21 -0.2430  0.0845  0.3274   818.7779  0.165196 -385.895926 -385.890437 -385.889493 -385.925365  25.210 -1916.689217 -1930.132343 -1940.801251 -1785.907557
37590    gdb_37591              C1C2C3C2C2OC3OC12       2.89316    2.384920    2.012970   2.1908   67.99 -0.2490  0.0790  0.3280   772.8057  0.140981 -421.824341 -421.819091 -421.818147 -421.853639  23.732 -1735.435753 -1747.251120 -1756.734036 -1617.680551
37591    gdb_37592            C1C2C3C4CC(C1O4)N23       2.85901    2.375780    2.018660   0.2243   72.31 -0.2317  0.0902  0.3219   788.8365  0.153201 -401.941120 -401.935726 -401.934782 -401.970485  24.434 -1796.444688 -1809.058246 -1819.134158 -1671.993965
37592    gdb_37593            C1C2C3C4CC(CC14)N23       2.75229    2.298770    1.977290   1.6048   79.59 -0.2215  0.0932  0.3146   832.6657  0.177358 -366.009215 -366.003616 -366.002672 -366.038697  25.809 -1975.508146 -1989.770798 -2001.032702 -1838.015904
37593    gdb_37594            C1C2C3C4CC1C(C4)N23       2.76193    2.292090    1.958640   1.5729   79.26 -0.2208  0.0883  0.3091   834.8609  0.177529 -366.016333 -366.010731 -366.009787 -366.045823  25.778 -1979.974755 -1994.235525 -2005.497429 -1842.487533
37594    gdb_37595            C1C2CC3C4C(OC13)C24       2.78811    2.302150    1.985000   1.4792   75.33 -0.2208  0.0863  0.3072   813.8957  0.164942 -385.891208 -385.885738 -385.884794 -385.920612  25.259 -1913.728630 -1927.183678 -1937.852586 -1782.925006
37595    gdb_37596              C1C2CC3C4C2N4CC13       2.75990    2.271690    1.969230   1.5796   79.21 -0.2254  0.0896  0.3149   834.4095  0.177490 -366.007483 -366.001900 -366.000956 -366.036963  25.736 -1974.421300 -1988.693993 -1999.955897 -1836.927803
37596    gdb_37597            C1C2CN3CC4C(C13)N24       2.83102    2.378070    2.040250   0.3955   76.09 -0.2081  0.0966  0.3047   800.4531  0.165666 -382.039673 -382.034217 -382.033272 -382.069058  24.933 -1846.016644 -1859.479849 -1870.148130 -1714.840907
37597    gdb_37598            C1C2OC3C4C(OC13)C24       2.87738    2.371100    2.011380   0.7621   67.81 -0.2291  0.0805  0.3096   772.3708  0.140807 -421.814927 -421.809664 -421.808720 -421.844235  23.856 -1729.528383 -1741.335592 -1750.818508 -1611.779457
37598    gdb_37599              C1C2OC3C4C2N4CC13       2.85057    2.331960    1.993180   0.9768   71.49 -0.2245  0.0836  0.3080   793.3818  0.153237 -401.929609 -401.924208 -401.923264 -401.959010  24.440 -1789.221432 -1801.830598 -1811.906510 -1664.793300
37599    gdb_37600              C1C2OC3C4C3N1CC24       2.88781    2.353070    2.046490   1.3517   71.59 -0.2098  0.0891  0.2989   782.7035  0.153356 -401.919169 -401.913862 -401.912918 -401.948464  24.311 -1782.670238 -1795.338390 -1805.414302 -1658.175590
37600    gdb_37601              C1C2OC3CN4C2C4C13       2.86229    2.348610    2.029720   1.7885   72.22 -0.2228  0.0841  0.3070   788.5993  0.153072 -401.932099 -401.926712 -401.925768 -401.961461  24.438 -1790.783929 -1803.401880 -1813.477792 -1666.331324
37601    gdb_37602              C1C2OC3OC2C2C3N12       2.96023    2.413650    2.056500   1.1258   64.31 -0.2330  0.0687  0.3017   748.0760  0.129021 -437.856509 -437.851355 -437.850411 -437.885763  22.936 -1607.017291 -1618.003719 -1626.893639 -1495.611853
37602    gdb_37603              C1C2OC3OC4C2C4C13       2.89944    2.385210    2.043770   2.5354   67.97 -0.2352  0.0800  0.3152   768.4118  0.140875 -421.821262 -421.816052 -421.815108 -421.850509  23.730 -1733.503653 -1745.344120 -1754.827036 -1615.716448
37603    gdb_37604             C1C2C3C4=CCCC13C24       2.65777    1.981840    1.443730   0.6905   86.73 -0.2089 -0.0202  0.1887   953.2618  0.161056 -348.684094 -348.676934 -348.675989 -348.714983  30.113 -1920.438584 -1932.833769 -1943.502050 -1790.822835
37604    gdb_37605             C1C2C3C4=CCOC13C24       2.65190    1.538620    1.081000   2.5599   84.53 -0.2217 -0.0381  0.1836  1116.7353  0.135150 -384.673231 -384.665310 -384.664366 -384.706041  30.149 -1777.288721 -1787.428639 -1796.911555 -1661.993355
37605    gdb_37606           C1CC23OC4C2C(=C1)C34       2.36175    1.985700    1.160100   2.5502   81.00 -0.2276 -0.0272  0.2004  1032.9106  0.136838 -384.690011 -384.682567 -384.681623 -384.722327  28.856 -1787.818322 -1798.257561 -1807.740477 -1672.212966
37606    gdb_37607             C1N2C3C4=CCCC13C24       2.80201    1.996560    1.472840   2.0664   82.70 -0.1997 -0.0294  0.1702   920.5644  0.149062 -364.700956 -364.693890 -364.692946 -364.731768  29.500 -1782.415469 -1793.980460 -1804.056372 -1659.128776
37607    gdb_37608             C1N2C3C4=CCOC13C24       2.83235    1.453170    1.052620   1.8869   82.52 -0.2148 -0.0385  0.1763  1122.9538  0.123439 -400.707827 -400.700027 -400.699083 -400.740479  29.388 -1650.393851 -1659.720517 -1668.610437 -1541.376712
37608    gdb_37609            C1C2C3C4C1C1C2C3C41       2.96826    2.448740    2.211200   0.0959   79.51 -0.2500  0.0791  0.3291   772.1234  0.164174 -348.705280 -348.700150 -348.699206 -348.734312  24.325 -1933.732989 -1947.402018 -1958.070926 -1802.951956
37609    gdb_37610            C1C2C3C4C1C1C2C3N41       3.03825    2.494190    2.250880   1.9617   75.22 -0.2105  0.0599  0.2704   748.1192  0.152924 -364.746168 -364.741173 -364.740229 -364.775147  23.261 -1810.786406 -1823.650968 -1833.726880 -1686.349489
37610    gdb_37611            C1C2C3C4C1N1C2C3C41       3.04209    2.512800    2.270940   1.6845   75.84 -0.2055  0.0752  0.2807   745.4078  0.152606 -364.744031 -364.739005 -364.738061 -364.773012  23.441 -1809.445419 -1822.290529 -1832.366441 -1685.009757
37611    gdb_37612          C1C2C3C4C5C(C1N35)N24       3.11754    2.578090    2.332850   0.4472   72.43 -0.1989  0.0624  0.2613   719.1234  0.140953 -380.781242 -380.776324 -380.775380 -380.810166  22.549 -1684.191485 -1696.215185 -1705.698101 -1566.097429
37612    gdb_37613          C1C2C3C4C5C(C2N35)N14       3.10487    2.583340    2.317990   1.1516   71.56 -0.2079  0.0445  0.2524   719.2029  0.141330 -380.783707 -380.778850 -380.777906 -380.812601  22.330 -1685.738295 -1697.800273 -1707.283189 -1567.625414
37613    gdb_37614            O1C2C3C4C1C1C2C3C41       3.06896    2.495980    2.293150   1.3610   71.52 -0.2475  0.0698  0.3173   727.7461  0.140464 -384.632160 -384.627329 -384.626385 -384.661029  22.661 -1751.516298 -1763.595219 -1773.078135 -1633.747919
37614    gdb_37615            O1C2C3C4C1C1C2C3N41       3.14456    2.541380    2.333870   1.0909   67.42 -0.2229  0.0488  0.2717   704.2750  0.129161 -400.670978 -400.666282 -400.665338 -400.699792  21.596 -1627.270772 -1638.545226 -1647.435146 -1515.845253
37615    gdb_37616             C1C2C3C4C1C=CC2N34       2.85914    2.309040    2.052720   1.8150   76.79 -0.2206  0.0112  0.2318   793.8208  0.152756 -364.784653 -364.779129 -364.778185 -364.814031  25.131 -1834.936090 -1847.468700 -1857.544612 -1710.749549
37616    gdb_37617             C1C2C3C4C2C=CC1N34       2.86432    2.326820    2.065920   1.5089   77.27 -0.2370  0.0148  0.2518   790.7387  0.152472 -364.784364 -364.778837 -364.777893 -364.813733  25.191 -1834.754740 -1847.285467 -1857.361379 -1710.562551
37617    gdb_37618             C1C2C3C4C3C1C=CC24       2.81334    2.268580    2.010770   0.3386   80.61 -0.2316  0.0255  0.2571   817.6953  0.164368 -348.743865 -348.738243 -348.737299 -348.773281  26.012 -1957.945424 -1971.305718 -1981.974626 -1827.405354
37618    gdb_37619             C1C2C3C=CC1C1C3N21       2.87765    2.305780    2.024020   1.5778   76.43 -0.2307  0.0146  0.2453   795.4983  0.152865 -364.789317 -364.783812 -364.782868 -364.818685  25.063 -1837.862792 -1850.407324 -1860.483236 -1713.669976
37619    gdb_37620             C1C2C=CC3C4C2C4N13       2.90932    2.315900    2.071980   1.3378   77.35 -0.2241  0.0143  0.2384   788.1999  0.152652 -364.778039 -364.772551 -364.771607 -364.807366  25.155 -1830.785745 -1843.340945 -1853.416857 -1706.567201
37620    gdb_37621             O1C2C3C4C1C=CC2N34       2.97743    2.378160    2.100260   0.3758   69.39 -0.2316 -0.0027  0.2289   751.0761  0.128496 -400.704419 -400.699114 -400.698170 -400.733679  23.735 -1648.255300 -1659.147601 -1668.037521 -1537.109651
37621    gdb_37622             O1C2C3C4C3C1C=CC24       2.93196    2.335640    2.058100   1.4856   73.18 -0.2384  0.0128  0.2512   774.4572  0.140201 -384.666232 -384.660836 -384.659892 -384.695525  24.583 -1772.896785 -1784.621163 -1794.104079 -1655.394470
37622    gdb_37623              C1C2C3C4C1CCC2N34       2.70871    2.161670    1.962660   1.7196   78.88 -0.2198  0.0862  0.3060   850.5966  0.176662 -365.995890 -365.989910 -365.988966 -366.025755  26.643 -1967.146589 -1981.170160 -1992.432064 -1829.894683
37623    gdb_37624              C1C2C3C4C1OCC2N34       2.82879    2.216750    2.021060   2.1864   72.00 -0.2286  0.0861  0.3147   802.5839  0.152481 -401.912989 -401.907269 -401.906325 -401.942682  25.113 -1778.792232 -1791.201223 -1801.277135 -1654.547333
37624    gdb_37625              C1C2C3C4C2CCC1N34       2.71883    2.172040    1.990020   1.5254   79.26 -0.2318  0.0897  0.3215   845.4631  0.176557 -365.996132 -365.990222 -365.989278 -366.025898  26.561 -1967.298446 -1981.365943 -1992.627847 -1829.984416
37625    gdb_37626              C1C2C3C4C2OCC1N34       2.81755    2.243040    2.067130   1.1187   72.23 -0.2345  0.0951  0.3296   795.3072  0.152524 -401.917236 -401.911592 -401.910648 -401.946832  24.996 -1781.457263 -1793.913944 -1803.989856 -1657.151495
37626    gdb_37627              C1C2C3C4C3C1CCC24       2.66908    2.121510    1.927790   0.0988   82.73 -0.2440  0.0902  0.3342   874.6644  0.188274 -349.954730 -349.948676 -349.947731 -349.984598  27.488 -2089.922490 -2104.788805 -2116.643078 -1946.295092
37627    gdb_37628              C1C2C3C4C3C1COC24       2.76466    2.193200    2.004900   1.5489   75.67 -0.2325  0.0897  0.3222   823.2935  0.164358 -385.876900 -385.871131 -385.870186 -385.906574  25.887 -1904.750231 -1918.017654 -1928.685935 -1774.116035
37628    gdb_37629              C1C2C3C4C3C1OCC24       2.78820    2.172930    1.990410   1.6137   75.74 -0.2294  0.0898  0.3192   825.6269  0.164154 -385.873249 -385.867456 -385.866512 -385.902943  25.973 -1902.459196 -1915.711558 -1926.380466 -1771.837550
37629    gdb_37630              C1C2C3C4C3N1CCN24       2.81618    2.283350    2.064500   0.1652   75.70 -0.1885  0.0894  0.2779   806.9470  0.164789 -382.018129 -382.012407 -382.011463 -382.047730  25.709 -1832.497590 -1845.793878 -1856.462786 -1701.457396
37630    gdb_37631              C1C2C3CCC1C1C3N21       2.72400    2.154910    1.936630   1.8401   78.66 -0.2289  0.0828  0.3117   852.7610  0.176838 -366.000147 -365.994205 -365.993261 -366.029978  26.536 -1969.817894 -1983.865311 -1995.127215 -1832.544653
37631    gdb_37632              C1C2C3COC1C1C3N21       2.84673    2.207850    1.998770   1.0387   71.81 -0.2354  0.0832  0.3186   804.0958  0.152610 -401.917729 -401.912036 -401.911092 -401.947397  25.062 -1781.766625 -1794.192558 -1804.268470 -1657.506038
37632    gdb_37633              C1C2C3OCC1C1C3N21       2.82376    2.225470    2.012200   1.2109   71.75 -0.2388  0.0812  0.3200   802.1225  0.152769 -401.920667 -401.914995 -401.914051 -401.950314  24.980 -1783.610246 -1796.049357 -1806.125269 -1659.336481
37633    gdb_37634              C1C2OCC3C4C2C4N13       2.88372    2.216940    2.049830   1.0407   72.22 -0.2199  0.0942  0.3140   795.7987  0.152505 -401.905982 -401.900355 -401.899411 -401.935551  25.042 -1774.395277 -1786.862625 -1796.938537 -1650.072566
37634    gdb_37635            C1CC2OC3C4C(C24)C13       2.78812    2.182280    1.972760   1.4862   75.50 -0.2329  0.0893  0.3222   830.0203  0.164262 -385.879915 -385.874081 -385.873137 -385.909692  25.995 -1906.642171 -1919.868806 -1930.537714 -1776.072608
37635    gdb_37636              C1CC2OC3C4C2N4C13       2.82540    2.224950    2.007380   0.3419   71.76 -0.2311  0.0862  0.3173   806.4703  0.152474 -401.919161 -401.913375 -401.912430 -401.948977  25.212 -1782.665218 -1795.032793 -1805.108077 -1658.497502
37636    gdb_37637              C1OC2C3C4C3C1OC24       2.87923    2.263010    2.034260   2.0968   68.56 -0.2287  0.0834  0.3121   781.6355  0.140221 -421.798333 -421.792785 -421.791841 -421.827910  24.387 -1719.115499 -1730.743868 -1740.226784 -1601.535372
37637    gdb_37638            C1OC2OC3C4C(C24)C13       2.91898    2.241210    2.041540   2.3470   68.25 -0.2386  0.0842  0.3229   780.7937  0.140278 -421.803106 -421.797568 -421.796624 -421.832677  24.373 -1722.110599 -1733.745244 -1743.228160 -1604.526708
37638    gdb_37639              C1OC2OC3C4C2N4C13       2.95770    2.286490    2.072420   1.4529   64.58 -0.2428  0.0747  0.3175   758.2801  0.128483 -437.840854 -437.835392 -437.834448 -437.870413  23.557 -1597.193638 -1607.986792 -1616.876712 -1485.979590
37639    gdb_37640            C1C2C3C4C3C3C4C1C23       3.12888    2.277080    2.023860   0.1836   79.57 -0.2371  0.0861  0.3232   798.9810  0.163881 -348.700585 -348.695206 -348.694262 -348.729824  25.142 -1930.786835 -1944.299613 -1954.968521 -1800.135696
37640    gdb_37641            C1C2C3C4C3C3C4C1N23       3.21875    2.331440    2.069470   1.7089   75.72 -0.2091  0.0789  0.2880   772.5659  0.152394 -364.741473 -364.736200 -364.735256 -364.770663  24.234 -1807.840251 -1820.530366 -1830.606278 -1683.535738
37641    gdb_37642            C1C2C3C4C3N3C1C2C43       3.20632    2.350120    2.086690   1.5715   76.00 -0.2053  0.0771  0.2824   769.3957  0.152267 -364.736903 -364.731657 -364.730713 -364.766060  24.201 -1804.972535 -1817.679592 -1827.755504 -1680.647315
37642    gdb_37643            C1C2C3C4C3N3C4C1C23       3.21050    2.334870    2.069220   1.5149   75.67 -0.2173  0.0754  0.2927   772.3784  0.152440 -364.741609 -364.736366 -364.735422 -364.770787  24.106 -1807.925593 -1820.634532 -1830.710444 -1683.613550
37643    gdb_37644          C1C2C3C4C5C(C1N25)N34       3.29029    2.373580    2.106970   0.2218   72.24 -0.2067  0.0611  0.2678   748.9678  0.140666 -380.779944 -380.774758 -380.773813 -380.809101  23.402 -1683.376979 -1695.232506 -1704.714795 -1565.429132
37644    gdb_37645          C1C2C3C4C5C(C2N15)N34       3.26979    2.371810    2.107550   1.1635   71.57 -0.2141  0.0533  0.2674   747.7544  0.140772 -380.776947 -380.771821 -380.770877 -380.806055  23.279 -1681.496334 -1693.389512 -1702.872428 -1563.517740
37645    gdb_37646          C1C2C3C4C5C(C4N13)N25       3.24319    2.423080    2.149280   0.9530   72.08 -0.2123  0.0602  0.2725   741.1188  0.140526 -380.775491 -380.770391 -380.769447 -380.804562  23.271 -1680.582681 -1692.492174 -1701.975090 -1562.580869
37646    gdb_37647          C1C2C3C4C5C(C5N24)N13       3.28305    2.436480    2.160970   0.3028   72.50 -0.1954  0.0666  0.2620   738.1513  0.140489 -380.767895 -380.762791 -380.761846 -380.796956  23.305 -1675.816123 -1687.723106 -1697.205395 -1557.808035
37647    gdb_37648            C1C2C3C4C5C1C2C5N34       3.19549    2.305860    2.050520   1.7923   75.34 -0.2228  0.0728  0.2956   776.4655  0.152382 -364.743589 -364.738320 -364.737376 -364.772787  24.212 -1809.168060 -1821.860685 -1831.936597 -1684.868568
37648    gdb_37649            C1C2C3C4C5C2C1C5N34       3.19750    2.319700    2.059970   1.7647   75.85 -0.2183  0.0740  0.2923   775.0080  0.152259 -364.740267 -364.734974 -364.734030 -364.769475  24.297 -1807.083475 -1819.761040 -1829.836952 -1682.790258
37649    gdb_37650            C1C2C3C4C5C3C2C1N45       3.16817    2.357010    2.091950   1.4539   75.92 -0.2292  0.0768  0.3059   769.5198  0.152101 -364.741592 -364.736345 -364.735401 -364.770753  24.231 -1807.914925 -1820.621355 -1830.697267 -1683.592214
37650    gdb_37651            O1C2C3C4C3C3C4C1C23       3.22344    2.335380    2.081850   1.8154   71.72 -0.2233  0.0700  0.2933   754.7958  0.139977 -384.621997 -384.616890 -384.615946 -384.651085  23.560 -1745.138925 -1757.044653 -1766.527569 -1627.507970
37651    gdb_37652            O1C2C3C4C3N3C4C1C23       3.30866    2.393380    2.128710   0.9679   68.04 -0.2296  0.0569  0.2866   728.8225  0.128420 -400.661291 -400.656320 -400.655376 -400.690316  22.537 -1621.192092 -1632.293981 -1641.183901 -1509.898978
37652    gdb_37653            O1C2C3C4C5C1C2C5N34       3.29605    2.360900    2.108930   1.1658   67.61 -0.2342  0.0571  0.2913   732.9499  0.128331 -400.662903 -400.657898 -400.656953 -400.691954  22.681 -1622.203636 -1633.284190 -1642.173483 -1510.926838
37653    gdb_37654            O1C2C3C4C5C2C1C5N34       3.29718    2.376050    2.114400   2.7839   68.17 -0.2295  0.0528  0.2823   732.1602  0.128235 -400.658817 -400.653793 -400.652849 -400.687875  22.729 -1619.639635 -1630.708266 -1639.598186 -1508.367229
37654    gdb_37655            C1C2C3C4C3C1N1C4C21       2.80128    2.631560    2.237590   1.7335   74.94 -0.2198  0.0873  0.3071   751.9284  0.153428 -364.798349 -364.793326 -364.792382 -364.827326  23.631 -1843.530453 -1856.377445 -1866.453357 -1719.092281
37655    gdb_37656            C1C2C3C4C3N3C2C3C14       2.79858    2.602960    2.252920   1.7251   74.72 -0.2286  0.0878  0.3165   752.2637  0.153411 -364.795144 -364.790141 -364.789197 -364.824113  23.553 -1841.519287 -1854.378829 -1864.454741 -1717.076095
37656    gdb_37657          C1C2C3C4C5C(C1N34)N25       2.86352    2.698190    2.284540   0.0926   71.45 -0.2126  0.0783  0.2910   727.0209  0.141748 -380.840776 -380.835860 -380.834916 -380.869706  22.698 -1721.549606 -1733.574561 -1743.057477 -1603.459315
37657    gdb_37658            C1C2C3C4C5C2C5C1C34       2.73417    2.573140    2.193090   0.0004   78.62 -0.2457  0.0839  0.3296   777.0160  0.165118 -348.754576 -348.749459 -348.748514 -348.783594  24.496 -1964.666673 -1978.343859 -1989.012140 -1833.876855
37658    gdb_37659            O1C2C3C4C3N3C2C3C14       2.89162    2.691420    2.281680   0.8302   66.91 -0.2253  0.0719  0.2972   711.7742  0.129268 -400.713806 -400.709028 -400.708083 -400.742668  22.125 -1654.145727 -1665.368725 -1674.258018 -1542.750329
37659    gdb_37660            O1C2C3C4C5C2C5C1C34       2.82436    2.661680    2.221780   1.5778   70.69 -0.2419  0.0764  0.3183   736.0464  0.141099 -384.675672 -384.670780 -384.669835 -384.704583  23.040 -1778.820470 -1790.861113 -1800.343401 -1661.078446
37660    gdb_37661          C1C2C3C4C5C(C2N14)N35       3.75452    2.137400    2.117990   1.0639   71.67 -0.2166  0.0782  0.2948   750.5435  0.141381 -380.798731 -380.793741 -380.792797 -380.827730  22.888 -1695.165990 -1707.144510 -1716.627426 -1577.118997
37661    gdb_37662          C1C2C3C4C5C2C(C13)N45       3.67270    2.073140    2.053600   1.8702   75.46 -0.2225  0.0889  0.3114   780.0345  0.153008 -364.766899 -364.761776 -364.760831 -364.795985  23.750 -1823.795295 -1836.579536 -1846.654821 -1699.425521
37662    gdb_37663            C1C2C3C4C5C3C1C2N45       3.66963    2.096010    2.062930   1.6037   75.71 -0.2338  0.0952  0.3290   777.0809  0.152852 -364.766997 -364.761878 -364.760934 -364.796077  23.732 -1823.856791 -1836.643542 -1846.719454 -1699.483252
37663    gdb_37664          C1C2C3C4C5C4C(C13)C25       3.59770    2.037830    2.026550   0.1133   79.63 -0.2453  0.0940  0.3393   803.5325  0.164481 -348.724071 -348.718835 -348.717891 -348.753199  24.705 -1945.524511 -1959.127024 -1969.795932 -1814.803719
37664    gdb_37665          O1C2C3C4C5C2C(C13)N45       3.78566    2.101100    2.074270   1.4498   67.50 -0.2345  0.0729  0.3074   741.0188  0.128887 -400.681418 -400.676514 -400.675570 -400.710402  22.352 -1633.821965 -1644.965898 -1653.855818 -1522.503124
37665    gdb_37666            O1C2C3C4C5C3C1C2N45       3.78063    2.108630    2.101410   1.2670   67.80 -0.2382  0.0790  0.3173   737.8709  0.128700 -400.681656 -400.676757 -400.675813 -400.710630  22.340 -1633.971313 -1645.118382 -1654.008302 -1522.646196
37666    gdb_37667          O1C2C3C4C5C4C(C13)C25       3.70622    2.064140    2.050750   1.9049   71.52 -0.2271  0.0830  0.3100   763.8278  0.140476 -384.640712 -384.635701 -384.634757 -384.669736  23.281 -1756.882755 -1768.848725 -1778.331641 -1639.211640
37667    gdb_37668            C1C2C3C2C2C1C1C3N21       3.01971    2.394830    2.014610   1.8900   75.11 -0.2233  0.0774  0.3007   781.5511  0.153123 -364.779710 -364.774421 -364.773476 -364.808940  24.249 -1831.834313 -1844.514387 -1854.589672 -1707.554900
37668    gdb_37669            C1C2C3C2C2C4C3N4C12       3.02163    2.381660    2.049480   1.8032   75.35 -0.2180  0.0820  0.3000   778.6865  0.152859 -364.774585 -364.769278 -364.768333 -364.803812  24.373 -1828.618329 -1841.287109 -1851.362393 -1704.337034
37669    gdb_37670            C1C2C3C2N2C4C2C3C14       3.01319    2.412260    2.052590   1.5381   75.70 -0.2330  0.0848  0.3178   776.7651  0.152710 -364.772690 -364.767405 -364.766461 -364.801904  24.285 -1827.429200 -1840.111784 -1850.187696 -1703.139747
37670    gdb_37671          C1C2C3C4C(C5C3N25)N14       3.11846    2.399550    2.099440   1.5794   71.52 -0.2217  0.0676  0.2893   752.9597  0.141019 -380.809615 -380.804419 -380.803475 -380.838784  23.521 -1701.995798 -1713.845051 -1723.327967 -1584.055482
37671    gdb_37672            C1C2C3C4C3C2C2C4N12       3.05295    2.368130    2.047150   1.7437   75.36 -0.2124  0.0811  0.2936   777.7564  0.152762 -364.770127 -364.764832 -364.763887 -364.799346  24.360 -1825.820894 -1838.497204 -1848.572488 -1701.534579
37672    gdb_37673          C1C2C3C4C5C(C1N45)N23       3.09529    2.443500    2.081080   0.4229   71.75 -0.2114  0.0731  0.2844   753.9090  0.141135 -380.816446 -380.811234 -380.810290 -380.845633  23.500 -1706.282312 -1718.121525 -1727.604441 -1588.353291
37673    gdb_37674          C1C2C3C4C5C(C2N34)N15       3.11403    2.416410    2.064830   1.0014   71.35 -0.2247  0.0619  0.2865   755.4359  0.141245 -380.814053 -380.808871 -380.807926 -380.843225  23.424 -1704.780683 -1716.638721 -1726.121009 -1586.842249
37674    gdb_37675          C1C2C3C4C5C(C5N14)N23       3.08960    2.507130    2.126980   0.3476   72.19 -0.2031  0.0749  0.2780   744.8019  0.140983 -380.807943 -380.802801 -380.801857 -380.837056  23.371 -1700.946603 -1712.829741 -1722.312657 -1582.971146
37675    gdb_37676          C1C2C3C4C5C(C5N23)C14       3.01111    2.421560    2.056480   1.6210   75.67 -0.2185  0.0850  0.3035   775.7477  0.152740 -364.773052 -364.767762 -364.766818 -364.802265  24.295 -1827.656358 -1840.335805 -1850.411717 -1703.366278
37676    gdb_37677          C1C2C3C4C5C4C(C15)N23       3.03513    2.407910    2.028470   1.7167   75.47 -0.2152  0.0863  0.3016   778.9516  0.152957 -364.777761 -364.772459 -364.771515 -364.806992  24.296 -1830.611298 -1843.283215 -1853.359127 -1706.332513
37677    gdb_37678          C1C2C3C4C5C4C(C23)C15       2.96139    2.347050    1.997110   0.1068   79.23 -0.2341  0.0861  0.3202   804.2069  0.164562 -348.734361 -348.728958 -348.728013 -348.763634  25.201 -1951.981579 -1965.479297 -1976.147578 -1821.351775
37678    gdb_37679            O1C2C3C2C2C1C1C3N21       3.12857    2.467150    2.092800   1.0697   67.45 -0.2354  0.0666  0.3021   734.4492  0.128979 -400.699030 -400.694022 -400.693078 -400.728083  22.732 -1644.873654 -1655.952325 -1664.842245 -1533.598111
37679    gdb_37680            O1C2C3C2N2C4C2C3C14       3.12246    2.483290    2.131460   1.5748   67.99 -0.2240  0.0781  0.3021   730.0131  0.128630 -400.692336 -400.687336 -400.686392 -400.721375  22.743 -1640.673109 -1651.756800 -1660.646720 -1529.388780
37680    gdb_37681          O1C2C3C4C5C4C(C23)C15       3.06615    2.418490    2.075830   1.4713   71.43 -0.2217  0.0811  0.3028   756.5362  0.140548 -384.655671 -384.650556 -384.649612 -384.684766  23.647 -1766.269663 -1778.170371 -1787.653287 -1648.643101
37681    gdb_37682            C1C2C3C4C2C11CN4C31       3.28192    2.376190    1.978260   1.6771   77.81 -0.2209  0.0716  0.2925   777.0691  0.151346 -364.675226 -364.669851 -364.668907 -364.704455  24.723 -1766.269663 -1778.895771 -1788.971683 -1641.989623
37682    gdb_37683          C1C2C3C4C5CC1(C24)C35       3.15373    2.370900    1.947440   0.0433   82.02 -0.2449  0.0836  0.3285   801.1715  0.163009 -348.644394 -348.638929 -348.637985 -348.673662  25.495 -1895.526476 -1908.985289 -1919.654197 -1764.893535
37683    gdb_37684          C1C2C3C4C5CC1(C24)N35       3.22182    2.436880    2.004220   1.4899   77.97 -0.2183  0.0785  0.2968   774.1439  0.151502 -364.692141 -364.686801 -364.685857 -364.721335  24.620 -1776.883977 -1789.532049 -1799.607961 -1652.581975
37684    gdb_37685            C1C2C3C4C5CC14C2N35       3.22357    2.424950    1.983420   1.7127   77.86 -0.2177  0.0653  0.2830   776.2667  0.151299 -364.678077 -364.672693 -364.671748 -364.707312  24.732 -1768.058691 -1780.679152 -1790.754436 -1643.782416
37685    gdb_37686          C1C2C3C4C5OC1(C24)C35       3.19770    2.438830    1.999370   1.8968   73.97 -0.2389  0.0551  0.2940   758.6736  0.138597 -384.551070 -384.545775 -384.544831 -384.580252  24.351 -1700.631594 -1712.419350 -1721.902266 -1583.059625
37686    gdb_37687            C1C2C3C4C5OC13C5N24       3.26244    2.493010    2.033050   1.0338   70.03 -0.2279  0.0339  0.2618   734.9455  0.126738 -400.581648 -400.576430 -400.575486 -400.610797  23.622 -1571.215393 -1582.162287 -1591.052207 -1460.000090
37687    gdb_37688             C1C2C3C4C=CC2C1C34       3.17857    2.136360    1.724680   0.4706   82.10 -0.2227  0.0226  0.2453   853.4799  0.164402 -348.740886 -348.735204 -348.734260 -348.770395  26.133 -1956.076075 -1969.398718 -1980.067626 -1825.594363
37688    gdb_37689             C1C2C3C4C=CC2C1N34       3.25572    2.191470    1.759970   1.3422   78.92 -0.2270  0.0102  0.2371   826.4445  0.152588 -364.782701 -364.777118 -364.776174 -364.812154  25.337 -1833.711192 -1846.206779 -1856.282691 -1709.571714
37689    gdb_37690             C1C2C3C4C=CC2N1C34       3.25913    2.193410    1.774430   1.5843   78.42 -0.2188  0.0095  0.2283   823.6484  0.152562 -364.765478 -364.759897 -364.758952 -364.794922  25.399 -1822.903605 -1835.400447 -1845.475731 -1698.758479
37690    gdb_37691             N1C2C3C4C1C2N=CN34       3.33048    2.256970    1.823120   2.3339   69.64 -0.2290 -0.0080  0.2210   775.7006  0.129517 -396.870655 -396.865305 -396.864361 -396.900012  23.602 -1591.694776 -1602.558212 -1611.448132 -1480.249805
37691    gdb_37692             O1C2C3C4C1C2N=CN34       3.37120    2.270070    1.824460   1.0423   65.61 -0.2308 -0.0147  0.2161   759.5618  0.116577 -416.748250 -416.742967 -416.742023 -416.777588  23.029 -1527.155476 -1537.172402 -1545.469326 -1422.436146
37692    gdb_37693             O1C2C3C4C=CC2C1C34       3.26433    2.163210    1.727650   1.6303   73.91 -0.2355  0.0100  0.2454   816.6035  0.140213 -384.658483 -384.652989 -384.652045 -384.687918  24.810 -1768.034218 -1779.697100 -1789.180016 -1650.621009
37693    gdb_37694             C1C2C3C4C=CCC13C24       3.46254    1.942930    1.484210   0.2252   83.76 -0.2317  0.0200  0.2517   912.9574  0.162550 -348.691023 -348.684894 -348.683950 -348.720988  27.072 -1924.786594 -1937.828741 -1948.497649 -1794.591026
37694    gdb_37695             C1C2C3C4C=CCC13N24       3.54790    1.988200    1.522040   1.6559   80.22 -0.2225  0.0090  0.2315   884.5004  0.150656 -364.727519 -364.721460 -364.720516 -364.757434  26.465 -1799.083991 -1811.280883 -1821.356795 -1675.234422
37695    gdb_37696             C1C2C3C4N=COC13C24       3.67149    2.080220    1.593400   1.8977   71.00 -0.2497  0.0119  0.2615   824.1887  0.127579 -400.675553 -400.669931 -400.668987 -400.705176  24.312 -1630.141625 -1640.835006 -1649.724926 -1519.223762
37696    gdb_37697             C1C=CC2C3C4OC13C24       3.49407    2.012380    1.524590   1.8214   75.59 -0.2276  0.0099  0.2375   863.1716  0.138148 -384.601623 -384.595699 -384.594755 -384.631457  25.922 -1732.354056 -1743.747110 -1753.230026 -1615.191223
37697    gdb_37698             C1N2C3C4C=CCC13C24       3.53972    1.957450    1.494490   2.0057   79.62 -0.2243  0.0111  0.2353   891.3398  0.150749 -364.720289 -364.714242 -364.713298 -364.750225  26.383 -1794.547101 -1806.751523 -1816.827435 -1670.710710
37698    gdb_37699             C1N2C3C4N=COC13C24       3.75605    2.091780    1.602620   1.4084   67.20 -0.2507  0.0022  0.2528   803.9605  0.115693 -416.703903 -416.698359 -416.697414 -416.733503  23.612 -1499.327334 -1509.180480 -1517.476777 -1394.772412
37699    gdb_37700             C1N=CN2C3C4OC13C24       3.66374    2.083930    1.582710   0.5721   67.73 -0.2319 -0.0157  0.2162   808.5123  0.114291 -416.674624 -416.668889 -416.667944 -416.704368  24.379 -1480.954498 -1490.687790 -1498.984087 -1376.489937
37700    gdb_37701              C1C2C3C2C2OC1OC32       2.78824    2.302040    2.088160   1.8544   68.22 -0.2488  0.0825  0.3313   778.2744  0.140673 -421.815954 -421.810538 -421.809594 -421.845376  24.170 -1730.172835 -1741.884035 -1751.366951 -1612.495445
37701    gdb_37702              C1C2C3C4C2OC1CN34       2.74586    2.265720    2.079300   1.4467   72.37 -0.2196  0.0858  0.3054   797.2762  0.152623 -401.921282 -401.915692 -401.914748 -401.950811  24.978 -1783.996164 -1796.486731 -1806.562643 -1659.648353
37702    gdb_37703              C1C2C3C4CC1CC2C34       2.58245    2.167650    1.961740   0.0854   83.14 -0.2382  0.0865  0.3248   871.2097  0.188505 -349.962407 -349.956453 -349.955509 -349.992142  27.304 -2094.739876 -2109.668943 -2121.523843 -1951.029020
37703    gdb_37704              C1C2C3C4CC1OC2C34       2.67749    2.235300    2.020580   1.4831   75.72 -0.2394  0.0861  0.3255   824.7326  0.164601 -385.887551 -385.881853 -385.880909 -385.917137  25.796 -1911.433830 -1924.745806 -1935.414714 -1780.744413
37704    gdb_37705              C1C2C3C4OC1CC2C34       2.65383    2.251390    2.056770   1.3993   75.72 -0.2197  0.0850  0.3046   820.2328  0.164286 -385.879683 -385.873974 -385.873030 -385.909251  25.957 -1906.496589 -1919.801662 -1930.470570 -1775.795877
37705    gdb_37706              C1C2C3C4OC1CN2C34       2.71363    2.332500    2.107380   0.6880   72.23 -0.2006  0.0870  0.2876   790.5764  0.152516 -401.912738 -401.907157 -401.906213 -401.942228  25.081 -1778.634727 -1791.130942 -1801.206854 -1654.262444
37706    gdb_37707              C1C2C3C4OC1OC2C34       2.76340    2.326750    2.121330   2.0832   68.06 -0.2337  0.0831  0.3167   773.8191  0.140545 -421.809558 -421.804149 -421.803205 -421.838951  24.270 -1726.159287 -1737.874880 -1747.357796 -1608.463699
37707    gdb_37708              C1C2C3OC1CC1C3N21       2.73152    2.269360    2.057240   0.7492   72.01 -0.2334  0.0785  0.3119   800.2717  0.152846 -401.926639 -401.921037 -401.920093 -401.956181  24.991 -1787.357730 -1799.840767 -1809.916679 -1663.018077
37708    gdb_37709            C1C2OC3C4C(C3O2)N14       2.85811    2.333290    2.148240   1.0289   64.92 -0.2248  0.0738  0.2985   751.5880  0.128580 -437.847677 -437.842360 -437.841415 -437.877049  23.381 -1601.475132 -1612.359275 -1621.248568 -1490.143740
37709    gdb_37710             C1C2C3C4CC=CC13C24       3.49736    1.916430    1.474970   0.2514   84.10 -0.2236  0.0163  0.2399   919.0772  0.162303 -348.687675 -348.681489 -348.680545 -348.717698  27.236 -1922.685693 -1935.692073 -1946.360981 -1792.526522
37710    gdb_37711             C1C2C3C4CC=CC13N24       3.57013    1.967470    1.514600   1.5913   80.43 -0.2247  0.0045  0.2293   889.6534  0.150427 -364.724387 -364.718274 -364.717329 -364.754355  26.616 -1797.118633 -1809.281639 -1819.356924 -1673.302322
37711    gdb_37712             C1C2C3C4OC=NC13C24       3.72407    2.044990    1.583480   1.8719   71.41 -0.2432  0.0090  0.2523   827.8833  0.127568 -400.677606 -400.671966 -400.671022 -400.707243  24.340 -1631.429901 -1642.111987 -1651.001907 -1520.520823
37712    gdb_37713             C1C2C3N4CC=CC13C24       3.54590    1.990360    1.511730   1.1927   80.11 -0.2072  0.0093  0.2165   886.9143  0.150173 -364.713379 -364.707254 -364.706310 -364.743353  26.728 -1790.211013 -1802.366490 -1812.442402 -1666.398468
37713    gdb_37714             C1C=CC23NC4C2N1C34       3.56219    2.025370    1.531840   1.4953   75.95 -0.2094  0.0022  0.2116   860.7312  0.138584 -380.742637 -380.736630 -380.735686 -380.772536  26.092 -1659.966500 -1671.306843 -1680.789759 -1542.484265
37714    gdb_37715             C1C=CC23OC4C2C1C34       3.52820    1.978110    1.510810   2.2348   75.50 -0.2188  0.0042  0.2230   870.6079  0.137701 -384.595421 -384.589400 -384.588456 -384.625346  26.211 -1728.462245 -1739.794430 -1749.277346 -1611.356516
37715    gdb_37716             C1C=CC23OC4C2N1C34       3.57138    2.052970    1.546560   1.5790   71.65 -0.2201 -0.0041  0.2160   839.9185  0.125390 -400.617064 -400.611102 -400.610158 -400.646942  25.717 -1593.439251 -1603.919279 -1612.809199 -1482.681403
37716    gdb_37717             C1N2C3C4CC=CC13C24       3.57627    1.930440    1.484980   1.9581   79.87 -0.2240  0.0069  0.2309   897.1978  0.150531 -364.716456 -364.710356 -364.709412 -364.746441  26.531 -1792.141859 -1804.313023 -1814.388935 -1668.336215
37717    gdb_37718             C1N2C3C4OC=NC13C24       3.81221    2.058490    1.593490   0.7703   67.37 -0.2359 -0.0014  0.2344   807.1702  0.115653 -416.702898 -416.697342 -416.696397 -416.732503  23.642 -1498.696687 -1508.542304 -1516.838600 -1394.144903
37718    gdb_37719              C1C2C3C4C1C2CCN34       3.04204    2.056320    1.665850   1.3631   80.63 -0.2192  0.0906  0.3098   890.4718  0.176212 -365.975588 -365.969401 -365.968457 -366.006016  26.815 -1954.406901 -1968.300578 -1979.562482 -1817.508282
37719    gdb_37720              C1C2C3C4C1N2CCN34       3.11341    2.131290    1.716680   0.4668   77.27 -0.2014  0.0828  0.2842   857.4157  0.164125 -382.010165 -382.004067 -382.003123 -382.040543  26.161 -1827.500108 -1840.560453 -1851.229361 -1696.947488
37720    gdb_37721              C1C2C3C4CCC2C1C34       2.99156    1.999830    1.616890   0.0833   84.20 -0.2424  0.0901  0.3324   922.4184  0.188207 -349.941060 -349.934754 -349.933809 -349.971604  27.595 -2081.344442 -2096.052625 -2107.906897 -1938.141240
37721    gdb_37722              C1C2C3C4CCC2C1N34       3.05361    2.057760    1.656580   1.6338   80.71 -0.2177  0.0885  0.3062   892.2708  0.176451 -365.981318 -365.975197 -365.974252 -366.011519  26.772 -1958.002528 -1971.937620 -1983.198896 -1820.961465
37722    gdb_37723              C1C2C3C4COC2C1C34       3.08225    2.081960    1.686490   1.4774   77.15 -0.2266  0.0907  0.3173   866.6521  0.164121 -385.864202 -385.858237 -385.857293 -385.894243  26.120 -1896.782122 -1909.926553 -1920.595461 -1766.378222
37723    gdb_37724              C1C2C3C4COC2C1N34       3.14596    2.138240    1.722960   0.8295   73.66 -0.2190  0.0965  0.3155   838.6874  0.152301 -401.903476 -401.897633 -401.896689 -401.933416  25.290 -1772.822739 -1785.154546 -1795.230458 -1648.732834
37724    gdb_37725              C1C2C3C4OCC2C1C34       3.14237    2.033040    1.671060   1.4744   77.03 -0.2185  0.0903  0.3089   869.7513  0.163921 -385.858028 -385.852032 -385.851088 -385.888159  26.112 -1892.907881 -1906.032860 -1916.701768 -1762.560457
37725    gdb_37726              C1C2C3C4OCC2N1C34       3.23114    2.084850    1.720480   1.7419   73.34 -0.2219  0.0863  0.3082   838.6535  0.152143 -401.883745 -401.877885 -401.876941 -401.913741  25.336 -1760.441359 -1772.762498 -1782.838410 -1636.386595
37726    gdb_37727              C1CC2C3OC2C2C1C32       3.06757    2.020740    1.618830   1.9642   76.08 -0.2357  0.0829  0.3185   885.1299  0.164029 -385.859522 -385.853379 -385.852435 -385.890044  26.328 -1893.845380 -1906.878114 -1917.547022 -1763.743311
37727    gdb_37728              C1CN2C3C2C2OC3C12       3.11865    2.077140    1.666240   1.7461   72.54 -0.2154  0.0733  0.2887   854.0542  0.151985 -401.891183 -401.885162 -401.884218 -401.921564  25.574 -1765.108771 -1777.328881 -1787.404793 -1641.295598
37728    gdb_37729              C1OC2C3C2C2OC3C12       3.22968    2.053880    1.673280   0.5173   69.06 -0.2325  0.0819  0.3144   832.4722  0.139746 -421.775806 -421.769988 -421.769044 -421.805880  24.823 -1704.979604 -1716.438545 -1725.921461 -1587.711349
37729    gdb_37730              C1OC2C3OC2C2C1C32       3.15652    2.107340    1.689410   1.9599   69.21 -0.2411  0.0836  0.3248   829.7277  0.139964 -421.782204 -421.776431 -421.775486 -421.812164  24.773 -1708.994406 -1720.481586 -1729.963874 -1591.654616
37730    gdb_37731              C1C2C3C4CCCC13C24       3.24199    1.841430    1.426520   0.3271   85.81 -0.2647  0.0903  0.3550   973.9990  0.186307 -349.897450 -349.890889 -349.889945 -349.927874  28.661 -2053.978774 -2068.526943 -2080.381843 -1910.700272
37731    gdb_37732              C1C2C3C4CCCC13N24       3.30939    1.889500    1.465600   1.5505   82.17 -0.2223  0.0851  0.3074   943.6274  0.174457 -365.934760 -365.928237 -365.927293 -365.965193  28.081 -1928.786963 -1942.469797 -1953.731701 -1791.891483
37732    gdb_37733              C1C2C3C4CCOC13C24       3.31190    1.953660    1.495970   1.2734   78.30 -0.2341  0.0938  0.3279   912.5572  0.162308 -385.815953 -385.809687 -385.808742 -385.846137  27.207 -1866.505440 -1879.460991 -1890.129272 -1736.191274
37733    gdb_37734              C1C2C3C4COCC13C24       3.42429    1.865180    1.461540   1.2138   78.87 -0.2432  0.0944  0.3376   922.7607  0.162240 -385.810209 -385.803853 -385.802909 -385.840559  27.077 -1862.901029 -1875.800104 -1886.469012 -1732.691028
37734    gdb_37735              C1C2C3C4COCC13N24       3.49159    1.908430    1.490240   2.3634   75.41 -0.2313  0.0811  0.3125   896.8391  0.150136 -401.845163 -401.838738 -401.837794 -401.875774  26.553 -1736.230807 -1748.197403 -1758.273315 -1612.561961
37735    gdb_37736              C1C2C3C4OCCC13C24       3.41261    1.881320    1.473920   1.3465   78.48 -0.2355  0.0949  0.3304   918.9765  0.162420 -385.814696 -385.808416 -385.807472 -385.844910  27.128 -1865.716661 -1878.663427 -1889.332335 -1735.421320
37736    gdb_37737              C1C2C3C4OCOC13C24       3.50417    1.996970    1.552710   1.5062   70.60 -0.2456  0.0980  0.3436   856.9908  0.138549 -421.736976 -421.731050 -421.730105 -421.766877  25.569 -1680.613429 -1692.004600 -1701.486888 -1563.236616
37737    gdb_37738              C1C2C3N4CCCC13C24       3.27774    1.911210    1.459370   1.5059   82.06 -0.2025  0.0858  0.2884   942.1647  0.174358 -365.924608 -365.918141 -365.917197 -365.954963  28.041 -1922.416492 -1936.134466 -1947.396370 -1785.472065
37738    gdb_37739              C1C2C3N4CCOC13C24       3.33759    2.028100    1.527660   0.3739   74.55 -0.2088  0.0873  0.2962   882.4102  0.150293 -401.841340 -401.835162 -401.834218 -401.871464  26.584 -1733.831840 -1745.953431 -1756.029343 -1609.857397
37739    gdb_37740            C1CC23OC4C2C(O1)C34       3.44152    1.942950    1.509370   0.8175   70.26 -0.2316  0.0776  0.3092   869.9264  0.137923 -421.723429 -421.717327 -421.716383 -421.753535  26.063 -1672.112565 -1683.393294 -1692.876210 -1554.864391
37740    gdb_37741            C1CC2C3C4OC3(C1)C24       3.26478    1.902950    1.460380   2.1103   77.44 -0.2261  0.0780  0.3041   924.2776  0.161953 -385.808519 -385.802144 -385.801200 -385.838836  27.547 -1861.840538 -1874.727691 -1885.396599 -1731.609830
37741    gdb_37742            C1CN2C3C4NC3(C1)C24       3.28761    1.947570    1.478540   1.7275   78.01 -0.2061  0.0733  0.2794   915.1170  0.162850 -381.956111 -381.949765 -381.948821 -381.986393  27.386 -1793.580737 -1806.485459 -1817.154367 -1662.967876
37742    gdb_37743            C1CN2C3C4OC3(C1)C24       3.29345    1.975170    1.492260   1.7224   73.80 -0.2158  0.0666  0.2824   893.8716  0.149791 -401.832152 -401.825861 -401.824917 -401.862410  26.954 -1728.066287 -1740.116970 -1750.192882 -1604.175930
37743    gdb_37744              C1N2C3C4CCCC13C24       3.30626    1.855280    1.436040   2.1582   81.72 -0.2208  0.0766  0.2974   951.9909  0.174605 -365.927045 -365.920574 -365.919630 -365.957431  27.949 -1923.945732 -1937.661196 -1948.923100 -1787.020758
37744    gdb_37745              C1N2C3C4CCOC13C24       3.37630    1.967440    1.505010   1.7944   74.41 -0.2375  0.0770  0.3145   891.2213  0.150582 -401.847041 -401.840858 -401.839914 -401.877205  26.452 -1737.409269 -1749.527722 -1759.603634 -1613.459926
37745    gdb_37746              C1N2C3C4COCC13C24       3.50127    1.877000    1.471450   1.0554   74.89 -0.2239  0.0782  0.3021   900.9249  0.150501 -401.838492 -401.832228 -401.831284 -401.868792  26.382 -1732.044694 -1744.112320 -1754.188232 -1608.180693
37746    gdb_37747              C1N2C3C4OCCC13C24       3.48088    1.896720    1.484640   2.2505   74.49 -0.2301  0.0706  0.3007   897.2500  0.150560 -401.841219 -401.835020 -401.834076 -401.871397  26.465 -1733.755911 -1745.864325 -1755.940237 -1609.815354
37747    gdb_37748              C1N2C3C4OCOC13C24       3.57628    2.010870    1.562650   0.9061   66.79 -0.2492  0.0651  0.3143   836.0687  0.126664 -437.764814 -437.758965 -437.758020 -437.794692  24.866 -1549.477853 -1560.028162 -1568.917455 -1438.463981
37748    gdb_37749              C1OCC23OC4C2C1C34       3.44915    1.928680    1.498240   1.9035   70.63 -0.2360  0.0684  0.3044   873.4985  0.137774 -421.717830 -421.711660 -421.710716 -421.748056  25.994 -1668.599142 -1679.837200 -1689.320116 -1551.426269
37749    gdb_37750            C1C2C3C=C4C=CC13C24       2.71706    2.453080    1.526060   1.1275   86.50 -0.1704 -0.0506  0.1198   864.5242  0.138164 -347.475969 -347.469720 -347.468776 -347.506106  26.602 -1790.180893 -1801.370634 -1810.853550 -1673.464219
37750    gdb_37751            C1N2C3C=C4C=CC13C24       2.86641    2.486460    1.551980   1.4345   82.79 -0.1709 -0.0574  0.1135   834.4476  0.126277 -363.508531 -363.502385 -363.501441 -363.538562  25.931 -1662.009670 -1672.374863 -1681.264783 -1551.603854
37751    gdb_37752            O1C2C3C=C4C=CC13C24       3.17946    1.731760    1.172490   3.1059   82.98 -0.2160 -0.0718  0.1442   986.4354  0.114630 -383.527404 -383.520881 -383.519937 -383.558298  26.066 -1686.123586 -1695.363656 -1703.660580 -1582.996874
37752    gdb_37753             C1C2C3C=C4CCC13C24       3.29756    2.054350    1.701580   1.2488   84.29 -0.1910 -0.0346  0.1564   863.4367  0.162095 -348.628061 -348.621953 -348.621009 -348.657896  27.301 -1885.277372 -1898.332697 -1909.001605 -1755.000228
37753    gdb_37754             C1C2C3C=C4COC13C24       2.43896    1.856720    1.201880   2.7923   83.23 -0.2239 -0.0316  0.1923  1030.7354  0.136385 -384.713345 -384.705923 -384.704978 -384.745593  29.150 -1802.460617 -1812.913662 -1822.395950 -1686.812590
37754    gdb_37755             C1C2C3N=C4OCC13C24       2.51997    1.886930    1.235520   4.8128   76.58 -0.2434 -0.0589  0.1845   995.1638  0.125113 -400.765630 -400.758392 -400.757448 -400.797755  27.849 -1686.665753 -1696.345080 -1705.235000 -1577.317918
37755    gdb_37756             C1N2C3C=C4CCC13C24       3.37430    2.073250    1.712540   2.7336   80.23 -0.1928 -0.0472  0.1456   842.6105  0.150264 -364.649653 -364.643607 -364.642663 -364.679471  26.694 -1750.222375 -1762.427425 -1772.503337 -1626.311938
37756    gdb_37757             C1N2C3C=C4COC13C24       2.55416    1.847140    1.196980   2.0427   80.53 -0.2046 -0.0383  0.1663  1012.4880  0.124747 -400.749990 -400.742720 -400.741776 -400.781945  28.338 -1676.851513 -1686.510759 -1695.400679 -1567.397000
37757    gdb_37758             C1NC2=NC3C4NC13C24       3.02642    1.748040    1.177960   3.2253   76.38 -0.2030 -0.0201  0.1829  1001.9110  0.127436 -396.938755 -396.931833 -396.930889 -396.970130  27.374 -1634.428139 -1644.305131 -1653.195051 -1524.249481
37758    gdb_37759             C1NC2=NC3C4OC13C24       3.06327    1.730530    1.172260   2.0978   72.07 -0.2097 -0.0375  0.1722   986.7712  0.114817 -416.834534 -416.827700 -416.826756 -416.865867  26.711 -1581.299462 -1590.343122 -1598.640046 -1477.832013
37759    gdb_37760             C1OC2=NC3C4NC13C24       2.69747    1.812480    1.211240   5.3978   73.17 -0.2228 -0.0654  0.1573   987.6719  0.113527 -416.809323 -416.802145 -416.801201 -416.841150  27.727 -1565.479333 -1574.307129 -1582.604053 -1462.321873
37760    gdb_37761             C1OC2=NC3C4OC13C24       3.11269    1.742720    1.181250   2.0979   67.67 -0.2312 -0.0491  0.1820   966.9014  0.102144 -436.703768 -436.697139 -436.696195 -436.734985  25.549 -1511.513559 -1519.797305 -1527.501233 -1414.710883
37761    gdb_37762              C1C2C3C=CC1C=CC23       2.35496    2.279250    1.917450   0.3797   83.26 -0.2206  0.0232  0.2438   863.7268  0.164146 -348.774704 -348.768481 -348.767537 -348.804643  27.643 -1977.297174 -1990.280335 -2000.949243 -1847.085292
37762    gdb_37763              O1C2C3C=CC1C=CC23       2.41079    2.404230    1.955610   1.2276   76.17 -0.2174  0.0112  0.2286   818.7223  0.139642 -384.689067 -384.683050 -384.682105 -384.718892  26.368 -1787.225953 -1798.560648 -1808.042937 -1670.057473
37763    gdb_37764             C1C2C3C=CC4C1C2C34       2.89521    2.160870    2.046340   0.1618   81.18 -0.2267  0.0154  0.2421   819.1752  0.163713 -348.715368 -348.709701 -348.708757 -348.744863  25.910 -1940.063300 -1953.395356 -1964.064264 -1809.572804
37764    gdb_37765             C1C2C3C=CC4C1C2N34       2.97017    2.216460    2.087670   1.6699   77.28 -0.2005  0.0061  0.2065   793.0896  0.152160 -364.755061 -364.749507 -364.748562 -364.784503  24.989 -1816.366844 -1828.880628 -1838.955913 -1692.220463
37765    gdb_37766             C1C2C3C=CC4C1N2C34       2.97687    2.189750    2.063820   1.7597   76.85 -0.2174  0.0045  0.2220   796.9364  0.152265 -364.757132 -364.751572 -364.750628 -364.786594  24.962 -1817.666415 -1830.176434 -1840.252346 -1693.532584
37766    gdb_37767             C1C2C3C=CC4C3C2N14       2.96771    2.223710    2.094570   1.6615   77.60 -0.2023 -0.0010  0.2013   790.4040  0.152071 -364.747562 -364.742022 -364.741077 -364.776976  25.047 -1811.661154 -1824.183723 -1834.259008 -1687.497203
37767    gdb_37768             O1C2C3C=CC4C1C2C34       2.99898    2.227150    2.125600   1.4917   73.76 -0.2192  0.0134  0.2325   772.9537  0.139592 -384.637544 -384.632092 -384.631148 -384.666936  24.417 -1754.894807 -1766.584045 -1776.066961 -1637.454615
37768    gdb_37769             O1C2C3C=CC4C1C2N34       3.07492    2.283320    2.168320   0.3023   70.13 -0.2069  0.0030  0.2099   747.6262  0.127890 -400.675100 -400.669754 -400.668810 -400.704442  23.533 -1629.857364 -1640.723937 -1649.613857 -1518.763170
37769    gdb_37770             C1C2C3C=CC4C1C4C23       2.46901    2.440220    1.814300   0.5464   81.51 -0.2122  0.0250  0.2371   853.9463  0.164409 -348.760377 -348.754425 -348.753481 -348.790157  26.735 -1968.306853 -1981.460069 -1992.128977 -1837.995196
37770    gdb_37771             O1C2C3C=CC4C1C4C23       2.58804    2.515630    1.864810   1.4612   74.20 -0.2034  0.0192  0.2226   807.2477  0.139889 -384.673936 -384.668205 -384.667261 -384.703594  25.360 -1777.731114 -1789.245277 -1798.728193 -1660.457840
37771    gdb_37772              C1C2C3C=CC=CC1C23       2.68613    2.005210    1.438030   0.6616   86.45 -0.2067 -0.0231  0.1836   953.3565  0.163267 -348.737146 -348.730522 -348.729578 -348.767704  28.254 -1953.729191 -1966.460721 -1977.129629 -1823.905737
37772    gdb_37773              C1C2C3C=CC=CC1N23       2.77593    2.021220    1.460510   1.4950   83.60 -0.2179 -0.0334  0.1845   927.9661  0.151380 -364.776797 -364.770264 -364.769319 -364.807313  27.499 -1830.006379 -1841.905832 -1851.981117 -1706.533943
37773    gdb_37774              O1C2C3C=CC=CC1C23       2.74958    2.095280    1.473070   1.6746   79.38 -0.2067 -0.0371  0.1696   906.6044  0.138851 -384.652430 -384.646013 -384.645069 -384.682898  26.852 -1764.235906 -1775.319597 -1784.802513 -1647.470914
37774    gdb_37775              C1C2C3C=CC=CC2C13       3.30515    1.734110    1.309890   0.4126   87.61 -0.2085 -0.0303  0.1782   994.7342  0.163658 -348.714677 -348.708239 -348.707295 -348.745143  27.609 -1939.629691 -1952.477938 -1963.146846 -1809.748506
37775    gdb_37776              O1C2C3C=CC=CC2C13       3.36653    1.731810    1.300940   1.6791   79.52 -0.2211 -0.0425  0.1786   960.7416  0.138973 -384.626976 -384.620640 -384.619695 -384.657451  26.574 -1748.263292 -1759.397812 -1768.880100 -1631.502692
37776    gdb_37777              C1C2C3C=CCC=C1C23       2.94758    1.874310    1.407840   0.4019   85.83 -0.2103 -0.0083  0.2020   963.0779  0.161982 -348.700120 -348.693325 -348.692381 -348.730764  28.924 -1930.495043 -1943.119269 -1953.788177 -1800.725554
37777    gdb_37778            C1C=CC2C3NC(=N1)C23       3.00911    1.998740    1.479650   2.9753   77.47 -0.2178 -0.0290  0.1888   898.6524  0.138208 -380.786761 -380.780179 -380.779235 -380.817243  27.672 -1687.654708 -1698.634233 -1708.117149 -1570.538310
37778    gdb_37779            C1C=CC2C3OC(=N1)C23       3.02446    2.039240    1.491100   3.5805   72.98 -0.2268 -0.0325  0.1942   877.5359  0.126159 -400.675087 -400.668700 -400.667756 -400.705479  26.483 -1629.849206 -1640.062542 -1648.952462 -1519.413897
37779    gdb_37780              C1N2C3C=CCC=C1C23       3.01575    1.892760    1.435970   1.7599   82.27 -0.2195 -0.0230  0.1965   934.1158  0.150103 -364.732664 -364.725936 -364.724992 -364.763274  28.233 -1802.312525 -1814.089613 -1824.165525 -1678.899074
37780    gdb_37781               C1C2C3C=CCCC1C23       2.56296    1.919180    1.409730   0.4286   86.44 -0.2285  0.0224  0.2509  1000.9662  0.186512 -349.936683 -349.929614 -349.928670 -349.967680  30.004 -2078.597835 -2092.827229 -2104.682129 -1935.678895
37781    gdb_37782               C1C2C3C=CCOC1C23       2.62585    2.024310    1.471770   1.4685   79.25 -0.2363  0.0076  0.2439   940.1668  0.162463 -385.856586 -385.849784 -385.848840 -385.887369  28.528 -1892.003013 -1904.622219 -1915.291127 -1762.064725
37782    gdb_37783               C1C2C3N=COCC1C23       2.69310    2.020820    1.492200   2.3955   75.86 -0.2267  0.0258  0.2525   916.8319  0.151142 -401.920332 -401.913592 -401.912648 -401.951279  27.424 -1783.400031 -1795.168962 -1805.244874 -1659.942028
37783    gdb_37784               C1C2OCC=CC3C2N13       2.69468    2.045660    1.489020   1.3992   75.40 -0.2318 -0.0097  0.2221   913.9722  0.150774 -401.892448 -401.885763 -401.884819 -401.923151  27.692 -1765.902570 -1777.706014 -1787.781926 -1642.291454
37784    gdb_37785             C1CC2OC3C(C=C1)C23       2.61738    2.000100    1.439350   1.5511   79.59 -0.2232  0.0201  0.2433   954.3274  0.162172 -385.856334 -385.849477 -385.848533 -385.887241  28.571 -1891.844881 -1904.429574 -1915.098482 -1761.984404
37785    gdb_37786               C1OC=NC2C3OC1C23       2.75613    2.115480    1.515280   2.8014   69.26 -0.2319  0.0223  0.2542   873.5656  0.126676 -437.836079 -437.829511 -437.828566 -437.867062  25.980 -1594.197282 -1604.296412 -1613.185704 -1483.876807
37786    gdb_37787               C1C2C3CC1C=CCC23       2.36872    2.082250    1.582090   0.2626   85.80 -0.2267  0.0304  0.2571   960.0471  0.187755 -349.969510 -349.962735 -349.961791 -350.000225  29.100 -2099.197073 -2113.610954 -2125.465854 -1956.101175
37787    gdb_37788               C1C2C3CC1N=COC23       2.49635    2.223420    1.707710   2.2236   74.08 -0.2339  0.0242  0.2581   869.0910  0.152418 -401.954968 -401.948634 -401.947690 -401.985409  26.507 -1805.134433 -1817.158132 -1827.234044 -1681.358910
37788    gdb_37789               C1C2C3CC=CC1OC23       2.46837    2.145340    1.625790   1.4775   78.45 -0.2186  0.0182  0.2369   911.5367  0.163332 -385.887429 -385.880854 -385.879910 -385.918067  27.745 -1911.357273 -1924.118924 -1934.787832 -1781.327996
37789    gdb_37790               C1C=CC2OC3C1C3O2       2.57541    2.212540    1.668010   1.5973   71.06 -0.2275  0.0066  0.2341   864.2957  0.138888 -421.807135 -421.800765 -421.799821 -421.837690  26.349 -1724.638833 -1735.751390 -1745.234306 -1607.672410
37790    gdb_37791               C1C2C3CC1CC=CC23       2.41114    2.072260    1.599770   0.5007   86.12 -0.2164  0.0278  0.2443   953.1754  0.187848 -349.975710 -349.968997 -349.968053 -350.006333  29.002 -2103.087628 -2117.540416 -2129.395316 -1959.934000
37791    gdb_37792               C1C2C3CC1OC=NC23       2.54899    2.202290    1.720180   2.3796   74.36 -0.2275  0.0232  0.2507   864.4862  0.152331 -401.962556 -401.956240 -401.955296 -401.992955  26.536 -1809.895971 -1821.930966 -1832.006878 -1686.094093
37792    gdb_37793               C1C2C3OC1CC=CC23       2.50236    2.155150    1.652050   1.2825   79.14 -0.2161  0.0232  0.2393   902.2277  0.163510 -385.896745 -385.890266 -385.889322 -385.927212  27.619 -1917.203147 -1930.025039 -1940.693947 -1787.066566
37793    gdb_37794               C1C2C3OC1OC=NC23       2.65553    2.295590    1.774560   2.3437   67.05 -0.2308  0.0141  0.2449   815.3817  0.128202 -437.887161 -437.881131 -437.880187 -437.917372  24.957 -1626.251697 -1636.688427 -1645.578347 -1515.446785
37794    gdb_37795               C1C=CC2C3OC1OC23       2.59806    2.247780    1.698240   0.7878   72.21 -0.2233  0.0186  0.2418   854.1202  0.139017 -421.818232 -421.811957 -421.811013 -421.848595  26.239 -1731.602300 -1742.774471 -1752.257387 -1614.515396
37795    gdb_37796                C1C2C3CC1CCCC23       2.28231    1.986460    1.544310   0.0746   86.98 -0.2554  0.0736  0.3290  1007.2992  0.211586 -351.176439 -351.169392 -351.168447 -351.207345  30.569 -2228.704263 -2244.724567 -2257.764832 -2072.357258
37796    gdb_37797                C1C2C3CC1CCOC23       2.35011    2.090380    1.627380   1.3851   80.14 -0.2294  0.0751  0.3045   944.4674  0.187426 -387.094169 -387.087402 -387.086458 -387.124864  29.062 -2040.745864 -2055.164139 -2067.019039 -1897.381393
37797    gdb_37798                C1C2C3CC1COCC23       2.40418    2.032430    1.613270   1.2265   80.27 -0.2448  0.0722  0.3170   948.0152  0.187540 -387.096328 -387.089551 -387.088607 -387.127061  28.938 -2042.100656 -2056.512655 -2068.367555 -1898.760030
37798    gdb_37799                C1C2C3CC1OCCC23       2.37457    2.055350    1.609920   1.3260   80.28 -0.2397  0.0756  0.3153   949.1377  0.187392 -387.097740 -387.090958 -387.090013 -387.128441  29.163 -2042.986699 -2057.395561 -2069.249833 -1899.625993
37799    gdb_37800                C1C2C3CC1OCCN23       2.42713    2.108270    1.663190   0.8207   77.24 -0.2201  0.0859  0.3059   915.4221  0.175249 -403.133479 -403.126805 -403.125860 -403.164087  28.425 -1916.809072 -1930.396524 -1941.657801 -1779.767381
37800    gdb_37801                C1C2C3CC1OCOC23       2.44387    2.170230    1.699770   2.0280   72.92 -0.2431  0.0764  0.3195   887.2554  0.163667 -423.021804 -423.015385 -423.014441 -423.052233  27.404 -1859.002943 -1871.861857 -1882.530765 -1728.586492
37801    gdb_37802                C1C2C3CCCC1OC23       2.38321    2.054690    1.594860   1.2451   79.76 -0.2218  0.0731  0.2949   954.8340  0.187363 -387.097938 -387.091092 -387.090148 -387.128759  29.167 -2043.110946 -2057.479647 -2069.334547 -1899.825541
37802    gdb_37803                C1C2C3CCOC1CN23       2.46073    2.068110    1.625810   0.6567   76.73 -0.2222  0.0767  0.2989   923.7226  0.175584 -403.133369 -403.126672 -403.125728 -403.164073  28.352 -1916.740046 -1930.313065 -1941.574969 -1779.758596
37803    gdb_37804                C1C2C3CCOC1OC23       2.48371    2.138840    1.665680   1.9318   72.86 -0.2408  0.0762  0.3171   896.3169  0.163423 -423.026019 -423.019486 -423.018541 -423.056594  27.592 -1861.647893 -1874.435271 -1885.103552 -1731.323059
37804    gdb_37805                C1C2C3COCC1CN23       2.48603    2.052260    1.629510   1.8858   76.67 -0.2228  0.0691  0.2920   922.3231  0.175640 -403.131539 -403.124816 -403.123872 -403.162324  28.185 -1915.591704 -1929.148409 -1940.410313 -1778.661083
37805    gdb_37806                C1C2C3COCC1OC23       2.51207    2.086740    1.652930   2.1474   73.07 -0.2291  0.0678  0.2969   901.1120  0.163214 -423.012176 -423.005599 -423.004655 -423.042823  27.537 -1852.961286 -1865.721054 -1876.389962 -1722.681632
37806    gdb_37807                C1C2C3OC1CCOC23       2.45691    2.156030    1.680710   0.7320   72.91 -0.2269  0.0742  0.3010   893.8466  0.163181 -423.013769 -423.007193 -423.006249 -423.044397  27.680 -1853.960908 -1866.721303 -1877.390211 -1723.669332
37807    gdb_37808              C1CC2C3OC(C1)OC23       2.46383    2.137800    1.644700   1.1470   72.88 -0.2255  0.0791  0.3047   904.6805  0.162951 -423.021915 -423.015277 -423.014333 -423.052642  27.764 -1859.072596 -1871.794086 -1882.462994 -1728.843143
37808    gdb_37809              C1CC2OC3C(O2)C3O1       2.53686    2.226940    1.714980   0.7231   66.01 -0.2300  0.0712  0.3012   849.5759  0.138823 -458.933468 -458.927115 -458.926171 -458.963972  26.248 -1667.238075 -1678.360672 -1687.843588 -1549.983626
37809    gdb_37810                C1OCC2OC3C1C3O2       2.59974    2.169280    1.704530   1.4084   66.16 -0.2334  0.0741  0.3074   852.0556  0.138814 -458.935063 -458.928681 -458.927736 -458.965656  26.130 -1668.238952 -1679.343351 -1688.825639 -1551.040351
37810    gdb_37811             C1C2C3CC22C=CCC132       2.99320    1.953860    1.733650   0.3702   84.45 -0.2380  0.0120  0.2500   886.3240  0.161758 -348.667671 -348.661338 -348.660393 -348.697803  27.688 -1910.133003 -1923.047139 -1933.715419 -1780.042230
37811    gdb_37812             C1C2C3CC22N=COC132       3.12895    2.119190    1.822600   1.4631   71.55 -0.2480 -0.0008  0.2472   805.8861  0.126555 -400.646716 -400.640859 -400.639914 -400.676515  25.015 -1612.046148 -1622.592064 -1631.481357 -1501.238726
37812    gdb_37813             C1C2C3OC22C=CCC132       3.04821    2.004880    1.746580   1.9748   76.44 -0.2243 -0.0061  0.2182   848.7534  0.137427 -384.582831 -384.576642 -384.575698 -384.612932  26.509 -1720.561907 -1731.788671 -1741.271587 -1603.566619
37813    gdb_37814             C1C2C3OC22CC=CC132       3.06581    2.010530    1.740050   1.7586   76.77 -0.2255  0.0054  0.2309   848.8989  0.137353 -384.583920 -384.577738 -384.576793 -384.614008  26.519 -1721.245264 -1732.476420 -1741.958709 -1604.241819
37814    gdb_37815             C1C2N3CC22C=CCC132       3.09505    1.950310    1.749310   1.9335   80.47 -0.2193  0.0024  0.2217   865.1328  0.149840 -364.694231 -364.687947 -364.687002 -364.724346  27.138 -1778.195471 -1790.251174 -1800.326459 -1654.471404
37815    gdb_37816             C1C2N3CC22CC=CC132       3.09921    1.948080    1.746620   2.2264   80.71 -0.2175 -0.0016  0.2159   866.0089  0.149866 -364.695217 -364.688936 -364.687992 -364.725328  27.120 -1778.814195 -1790.871780 -1800.947692 -1655.087618
37816    gdb_37817             C1C=CC23NC4C2NC134       3.06007    2.014380    1.749790   1.3933   76.83 -0.2205 -0.0038  0.2167   843.8443  0.138957 -380.737675 -380.731557 -380.730612 -380.767722  26.258 -1656.852801 -1668.123490 -1677.605778 -1539.463437
37817    gdb_37818             C1C=CC23NC4C2OC134       3.08749    2.039570    1.748790   0.8828   73.12 -0.2300 -0.0033  0.2267   828.6670  0.125790 -400.615672 -400.609586 -400.608642 -400.645723  25.857 -1592.565759 -1602.967975 -1611.857895 -1481.916469
37818    gdb_37819             C1C=CC23OC4C2NC134       3.07867    2.034850    1.744190   1.9652   72.71 -0.2265 -0.0154  0.2111   828.7342  0.125910 -400.615157 -400.609078 -400.608134 -400.645219  25.792 -1592.242592 -1602.649201 -1611.539121 -1481.600205
37819    gdb_37820             C1C=CC23OC4C2OC134       3.10339    2.060560    1.741330   1.1165   69.15 -0.2338 -0.0159  0.2179   813.8102  0.112667 -420.492217 -420.486164 -420.485220 -420.522291  25.402 -1527.367574 -1536.901945 -1545.198869 -1423.470281
37820    gdb_37821              C1C2C3CC22CCCC132       2.83312    1.831000    1.665380   0.3759   85.90 -0.2471  0.0869  0.3340   947.2005  0.185297 -349.878359 -349.871442 -349.870498 -349.909384  29.484 -2041.999000 -2056.323775 -2068.178675 -1899.097630
37821    gdb_37822              C1C2C3CC22COCC132       2.94844    1.872010    1.693440   1.5740   78.81 -0.2420  0.0845  0.3265   897.4914  0.161498 -385.794083 -385.787333 -385.786389 -385.825421  27.761 -1852.781818 -1865.433655 -1876.102563 -1723.191797
37822    gdb_37823              C1C2C3CC22OCCC132       2.92307    1.922260    1.724090   1.4648   78.68 -0.2451  0.0813  0.3263   892.4714  0.161353 -385.798381 -385.791752 -385.790808 -385.829081  27.944 -1855.478852 -1868.206617 -1878.875525 -1725.488480
37823    gdb_37824              C1C2C3CC22OCOC132       3.01727    2.009590    1.777030   0.7345   71.22 -0.2566  0.0675  0.3241   841.7595  0.137251 -421.716807 -421.710344 -421.709400 -421.747654  26.436 -1667.957200 -1679.011399 -1688.494315 -1551.174010
37824    gdb_37825              C1C2C3OC22CCCC132       2.88503    1.885250    1.676160   1.8007   78.10 -0.2232  0.0767  0.2999   907.6338  0.161002 -385.795314 -385.788583 -385.787638 -385.826145  28.324 -1853.554282 -1866.218041 -1876.886322 -1723.646114
37825    gdb_37826              C1C2C3OC22CCOC132       2.99652    1.989970    1.726290   1.7875   71.16 -0.2281  0.0705  0.2986   853.3377  0.137029 -421.713066 -421.706670 -421.705726 -421.743507  26.743 -1665.609689 -1676.705931 -1686.188847 -1548.571730
37826    gdb_37827              C1C2C3OC22COCC132       3.01232    1.926320    1.702190   2.0214   71.06 -0.2360  0.0703  0.3063   858.8989  0.137136 -421.708691 -421.702196 -421.701251 -421.739421  26.601 -1662.864337 -1673.898455 -1683.380744 -1546.007728
37827    gdb_37828              C1C2N3CC22CCCC132       2.92531    1.825260    1.680960   2.0348   82.09 -0.2167  0.0716  0.2883   926.2027  0.173322 -365.906631 -365.899736 -365.898792 -365.937689  28.992 -1911.135763 -1924.585163 -1935.847067 -1774.632475
37828    gdb_37829              C1C2N3CC22COCC132       3.04993    1.869380    1.705310   1.3403   75.15 -0.2278  0.0661  0.2939   876.7770  0.149372 -401.820257 -401.813558 -401.812614 -401.851402  27.314 -1720.602068 -1732.396727 -1742.472639 -1597.268311
37829    gdb_37830              C1C2N3CC22OCCC132       3.01280    1.913040    1.727440   1.4677   75.15 -0.2340  0.0610  0.2949   874.2425  0.149440 -401.826795 -401.820204 -401.819260 -401.857498  27.403 -1724.704721 -1736.567152 -1746.643064 -1601.093606
37830    gdb_37831              C1CC23NC4C2NC34C1       2.89491    1.891920    1.672160   1.6465   78.30 -0.2200  0.0651  0.2851   904.3669  0.162407 -381.948769 -381.942061 -381.941117 -381.979639  28.164 -1788.973566 -1801.651130 -1812.320038 -1658.729680
37831    gdb_37832              C1CC23NC4C2OC34C1       2.91254    1.914080    1.667620   1.9087   74.24 -0.2231  0.0554  0.2785   888.1686  0.149393 -401.826403 -401.819784 -401.818840 -401.857133  27.690 -1724.458738 -1736.303598 -1746.379510 -1600.864565
37832    gdb_37833              C1CC23OC4C2OC34C1       2.94329    1.945730    1.674460   0.9702   70.76 -0.2305  0.0521  0.2826   869.5024  0.136299 -421.705238 -421.698689 -421.697745 -421.735894  27.226 -1660.697548 -1671.697781 -1681.180697 -1543.794504
37833    gdb_37834              C1OCC23NC4C2NC134       3.02230    1.936020    1.700740   1.9133   71.21 -0.2306  0.0601  0.2907   854.8435  0.138651 -417.862321 -417.855880 -417.854936 -417.893025  26.403 -1598.393435 -1609.460811 -1618.943727 -1481.160321
37834    gdb_37835              C1OCC23OC4C2NC134       3.04264    1.954910    1.696610   0.8027   67.24 -0.2340  0.0529  0.2869   839.2950  0.125482 -437.739013 -437.732626 -437.731681 -437.769662  25.974 -1533.287494 -1543.500203 -1552.389495 -1422.757431
37835    gdb_37836              C1OCC23OC4C2OC134       3.06680    1.968470    1.698590   1.0465   63.77 -0.2437  0.0427  0.2865   824.9490  0.112086 -457.615325 -457.608872 -457.607928 -457.646267  25.610 -1467.943099 -1477.225839 -1485.522763 -1364.334460
37836    gdb_37837             C1C2C3C4=CCC13N2C4       3.09314    2.313340    1.726110   0.8731   82.29 -0.2035 -0.0395  0.1641   829.6713  0.150070 -364.656459 -364.650481 -364.649536 -364.686170  26.601 -1754.493201 -1766.740922 -1776.816206 -1630.515621
37837    gdb_37838             C1C2C3CC4=CCC13C24       3.01498    2.265620    1.677660   1.0424   85.14 -0.1978 -0.0299  0.1679   858.4816  0.162134 -348.625661 -348.619670 -348.618726 -348.655381  27.029 -1883.771350 -1896.900094 -1907.569002 -1753.422043
37838    gdb_37839             C1C2C3OC4=NCC13C24       3.22027    2.324680    1.724910   3.8201   72.50 -0.2156 -0.0529  0.1627   794.5564  0.125557 -400.582743 -400.576997 -400.576052 -400.612346  25.186 -1571.902515 -1582.518085 -1591.407377 -1460.972101
37839    gdb_37840             C1C=C2CC3C4OC13C24       3.03398    2.333100    1.708550   1.5770   77.31 -0.2053 -0.0399  0.1654   816.0286  0.137460 -384.531966 -384.526101 -384.525157 -384.561625  26.085 -1688.643662 -1700.073738 -1709.556654 -1571.371015
37840    gdb_37841             C1N2C3CC4=CCC13C24       3.08555    2.292880    1.693510   1.8816   81.43 -0.2050 -0.0387  0.1663   836.1845  0.150273 -364.651251 -364.645335 -364.644391 -364.680936  26.394 -1751.225134 -1763.511761 -1773.587673 -1627.231238
37841    gdb_37842             C1N=C2NC3C4NC13C24       3.18025    2.354000    1.742550   3.3860   73.38 -0.2116 -0.0524  0.1592   786.4558  0.127159 -396.736093 -396.730441 -396.729497 -396.765621  24.918 -1507.255910 -1517.929838 -1526.819758 -1395.918243
37842    gdb_37843             C1N=C2NC3C4OC13C24       3.18180    1.685000    1.158380   2.8273   71.95 -0.2170 -0.0227  0.1943   993.2131  0.114910 -416.837444 -416.830685 -416.829741 -416.868646  26.655 -1583.125513 -1592.216236 -1600.513160 -1479.575861
37843    gdb_37844             C1N=C2OC3C4NC13C24       3.23499    2.368520    1.755400   3.2886   69.38 -0.2180 -0.0602  0.1578   769.1063  0.113917 -416.611413 -416.605780 -416.604836 -416.640947  24.547 -1441.289027 -1451.086325 -1459.383249 -1336.692689
37844    gdb_37845             C1N=C2OC3C4OC13C24       3.24696    1.690190    1.169030   2.3655   67.23 -0.2407 -0.0334  0.2073   971.8214  0.102270 -436.706530 -436.699958 -436.699014 -436.737640  25.527 -1513.246739 -1521.566253 -1529.270181 -1416.376919
37845    gdb_37846            C1C2C3CC4C(CN24)N13       2.62827    2.608660    2.026350   0.2903   76.97 -0.1972  0.0843  0.2815   798.5528  0.165085 -381.996231 -381.990801 -381.989856 -382.025565  25.019 -1818.756398 -1832.235919 -1842.904199 -1687.548659
37846    gdb_37847              C1C2C3CC4C1C2CC34       2.48697    2.483350    1.907600   0.1932   83.71 -0.2670  0.0887  0.3557   858.2247  0.188646 -349.940969 -349.935316 -349.934371 -349.970443  26.578 -2081.287338 -2096.405285 -2108.259558 -1937.412702
37847    gdb_37848              C1C2C3CC4C1C2OC34       2.55042    2.542080    1.970950   1.2329   75.67 -0.2489  0.0836  0.3325   812.6477  0.164906 -385.872637 -385.867258 -385.866314 -385.901962  25.003 -1902.075160 -1915.587312 -1926.256220 -1771.221964
37848    gdb_37849              C1C2C3CC4C2OC4C13       2.60419    2.525450    1.948060   1.7357   76.03 -0.2348  0.0667  0.3015   813.6333  0.164509 -385.866284 -385.860837 -385.859892 -385.895658  25.171 -1898.088596 -1911.558076 -1922.226357 -1767.266147
37849    gdb_37850              C1C2C3OC2C2OC3C12       2.68677    2.584310    1.971110   3.0809   68.54 -0.2265  0.0390  0.2656   774.6306  0.140299 -421.779917 -421.774673 -421.773729 -421.809210  23.713 -1707.559293 -1719.378425 -1728.861341 -1589.800954
37850    gdb_37851              C1C2C3OC4C1C2OC34       2.66739    2.589080    2.013330   0.7997   68.20 -0.2468  0.0577  0.3045   768.5953  0.140710 -421.796169 -421.791003 -421.790059 -421.825391  23.565 -1717.757569 -1729.625647 -1739.108563 -1599.954677
37851    gdb_37852              C1C2C3OC4C3CN2C14       2.65517    2.603400    1.995470   1.0933   72.22 -0.2119  0.0559  0.2678   785.4109  0.152761 -401.902840 -401.897507 -401.896563 -401.932147  24.368 -1772.423643 -1785.075480 -1795.151392 -1647.936525
37852    gdb_37853              N1C2C3NC4C1C2OC34       2.68306    2.598590    2.015050   1.9293   68.33 -0.2277  0.0537  0.2814   764.0451  0.142307 -417.953475 -417.948370 -417.947426 -417.982653  23.401 -1655.593390 -1667.499118 -1676.982034 -1537.402698
37853    gdb_37854              N1C2C3NC4C2OC4C13       2.69983    2.594520    2.005480   1.8821   68.49 -0.2252  0.0451  0.2704   764.5442  0.142212 -417.954095 -417.948968 -417.948024 -417.983281  23.522 -1655.982446 -1667.874369 -1677.357285 -1537.796773
37854    gdb_37855              N1C2C3OC2C2OC3C12       2.72761    2.622650    2.010580   2.9233   64.92 -0.2256  0.0350  0.2606   749.1727  0.129032 -437.825569 -437.820488 -437.819544 -437.854749  23.017 -1587.602163 -1598.634398 -1607.524318 -1476.150289
37855    gdb_37856              N1C2C3OC4C1C2OC34       2.72595    2.621310    2.033670   0.6383   64.50 -0.2336  0.0386  0.2722   745.1672  0.129533 -437.837056 -437.832050 -437.831106 -437.866197  22.643 -1594.810358 -1605.889657 -1614.779577 -1483.334012
37856    gdb_37857              O1C2C3OC4C1C2OC34       2.75469    2.649040    2.038950   1.5642   60.94 -0.2364  0.0274  0.2638   729.8000  0.116360 -457.708038 -457.703085 -457.702140 -457.737168  22.111 -1526.121341 -1536.345345 -1544.641641 -1421.375656
37857    gdb_37858              C1C2C3CC4C1C4CC23       2.36436    2.024250    2.023620   0.0007   83.60 -0.2375  0.0798  0.3173   898.6983  0.188796 -349.970721 -349.964428 -349.963484 -350.000836  27.912 -2099.956986 -2114.673327 -2126.528227 -1956.484583
37858    gdb_37859              C1C2C3CC4C1C4OC23       2.42053    2.108960    2.091980   1.2521   75.97 -0.2030  0.0756  0.2786   850.1503  0.164436 -385.880744 -385.874662 -385.873718 -385.910748  26.591 -1907.162376 -1920.233388 -1930.902296 -1776.735258
37859    gdb_37860              C1C2C3OC4C1C4OC23       2.47628    2.178310    2.174820   1.1791   68.45 -0.1978  0.0604  0.2583   803.3376  0.139927 -421.785824 -421.779936 -421.778992 -421.815727  25.329 -1711.265989 -1722.681005 -1732.163921 -1593.890430
37860    gdb_37861              N1C2C3NC4C1C4NC23       2.46917    2.180660    2.133360   1.6186   72.43 -0.1631  0.0616  0.2248   817.0753  0.154269 -398.066027 -398.060034 -398.059090 -398.095936  26.290 -1713.949845 -1726.186898 -1736.262810 -1589.480297
37861    gdb_37862              N1C2C3NC4C1C4OC23       2.48760    2.204430    2.172080   1.2190   68.43 -0.1773  0.0561  0.2334   797.4454  0.141387 -417.940603 -417.934703 -417.933758 -417.970501  25.509 -1647.516094 -1658.922953 -1668.405241 -1529.777208
37862    gdb_37863              N1C2C3OC4C1C4OC23       2.51207    2.245950    2.196130   1.1085   64.83 -0.1846  0.0459  0.2305   777.4384  0.128248 -437.813525 -437.807710 -437.806766 -437.843388  24.837 -1580.044444 -1590.616088 -1599.506008 -1469.021159
37863    gdb_37864              O1C2C3OC4C1C4OC23       2.53267    2.251570    2.251350   0.0005   61.13 -0.2038  0.0308  0.2346   758.4804  0.115147 -457.685082 -457.679336 -457.678392 -457.714940  24.167 -1511.716244 -1521.442634 -1529.739558 -1407.427386
37864    gdb_37865             C1C2C3C4CN2C13C=C4       3.24242    2.207420    1.789100   1.4064   79.52 -0.2308  0.0029  0.2337   822.4141  0.151545 -364.736184 -364.730498 -364.729554 -364.765677  25.736 -1804.521356 -1816.952310 -1827.028222 -1680.406979
37865    gdb_37866             C1C2C3CC4C=CC13C24       3.15158    2.161260    1.737790   0.2569   83.07 -0.2286  0.0150  0.2436   851.5250  0.163610 -348.701467 -348.695714 -348.694770 -348.731016  26.272 -1931.340298 -1944.618388 -1955.287296 -1800.883687
37866    gdb_37867             C1C2C3CC4C=CC13N24       3.18848    2.234630    1.786180   1.5980   79.31 -0.2236  0.0083  0.2318   823.9806  0.151475 -364.740070 -364.734380 -364.733436 -364.769569  25.770 -1806.959856 -1819.388299 -1829.464211 -1682.849244
37867    gdb_37868             C1C2C3OC22C=CC1C32       3.18199    2.211630    1.762510   2.2774   74.94 -0.2234  0.0012  0.2246   810.9234  0.138831 -384.602849 -384.597204 -384.596260 -384.632355  25.375 -1733.123382 -1744.691511 -1754.174427 -1615.754726
37868    gdb_37869             C1C2C3OC4C=CC13C24       3.29112    2.218920    1.784720   1.3023   75.56 -0.2344  0.0022  0.2366   805.9731  0.139346 -384.622770 -384.617227 -384.616283 -384.652196  24.954 -1745.623989 -1757.256123 -1766.739039 -1628.205132
37869    gdb_37870             C1N2C3CC4C=CC13C24       3.22220    2.189980    1.754590   1.7147   79.08 -0.2198  0.0055  0.2252   828.8461  0.151778 -364.725839 -364.720157 -364.719213 -364.755358  25.631 -1798.029776 -1810.463239 -1820.539151 -1673.931713
37870    gdb_37871             N1C2C3OC4C=CC13C24       3.30620    2.247120    1.799540   0.5447   71.77 -0.2320 -0.0056  0.2264   783.9827  0.127701 -400.649364 -400.643916 -400.642972 -400.678743  24.343 -1613.707792 -1624.510359 -1633.400279 -1502.636816
37871    gdb_37872             O1C2C3OC4C=CC13C24       3.31973    2.269990    1.812420   1.3679   67.72 -0.2354 -0.0128  0.2226   765.6777  0.114453 -420.520855 -420.515432 -420.514488 -420.550227  24.036 -1545.338176 -1555.267879 -1563.564803 -1441.000372
37872    gdb_37873            C1C2C3C4CC(CN24)N13       2.96241    2.225300    2.180100   0.2095   76.54 -0.1966  0.0920  0.2886   792.1110  0.165128 -382.010858 -382.005468 -382.004524 -382.040147  24.878 -1827.934972 -1841.439593 -1852.108501 -1696.698995
37873    gdb_37874              C1C2C3C4CN2CC4N13       2.96634    2.229100    2.152230   0.9112   75.74 -0.2033  0.0842  0.2875   792.7650  0.165437 -382.011718 -382.006367 -382.005423 -382.040989  24.750 -1828.474630 -1842.003724 -1852.672632 -1697.227357
37874    gdb_37875              C1C2C3C4OC2CC4N13       2.99278    2.178770    2.152600   1.0971   71.81 -0.2183  0.0831  0.3014   781.9294  0.153092 -401.906110 -401.900844 -401.899900 -401.935369  24.137 -1774.475598 -1787.169477 -1797.245389 -1649.958359
37875    gdb_37876              C1C2C3CC1C1OC2C31       2.89235    2.172180    2.099250   1.6631   75.54 -0.2329  0.0757  0.3086   806.6571  0.164606 -385.872454 -385.867043 -385.866099 -385.901792  25.060 -1901.960326 -1915.452397 -1926.121305 -1771.115287
37876    gdb_37877              C1C2C3CC4CC3C2C14       2.82270    2.097490    2.046020   0.1029   83.27 -0.2599  0.0882  0.3481   852.8822  0.188560 -349.948063 -349.942422 -349.941478 -349.977514  26.565 -2085.738887 -2100.864364 -2112.719264 -1941.849818
37877    gdb_37878              C1C2C3CC4OC3C2C14       2.92082    2.130690    2.101920   1.4149   75.52 -0.2452  0.0840  0.3291   809.4815  0.164768 -385.873709 -385.868318 -385.867374 -385.903038  25.013 -1902.747850 -1916.252471 -1926.921379 -1771.897163
37878    gdb_37879              C1C2C3OC1C1OC3C21       3.02694    2.227910    2.147100   2.6368   68.59 -0.2266  0.0620  0.2886   764.5896  0.140347 -421.790918 -421.785720 -421.784776 -421.820154  23.610 -1714.462520 -1726.310517 -1735.793433 -1596.668413
37879    gdb_37880              C1C2C3OC4C3C2OC14       2.99285    2.212610    2.154610   0.9660   67.91 -0.2333  0.0644  0.2976   763.6086  0.140613 -421.795740 -421.790565 -421.789621 -421.824960  23.581 -1717.488368 -1729.350798 -1738.833714 -1599.684221
37880    gdb_37881              C1C2C3OC4C3N2CC14       2.96034    2.236500    2.152800   0.9241   71.80 -0.2298  0.0662  0.2959   777.9622  0.153001 -401.909902 -401.904625 -401.903681 -401.939164  24.137 -1776.855112 -1789.542089 -1799.618001 -1652.339756
37881    gdb_37882              C1C2C3OC4CC3C2C14       2.94976    2.170090    2.101930   1.4229   76.18 -0.2401  0.0832  0.3232   806.6633  0.164471 -385.874545 -385.869104 -385.868160 -385.903898  25.144 -1903.272448 -1916.745693 -1927.414601 -1772.436821
37882    gdb_37883              C1C2C3OC4CC3N2C14       3.00810    2.218730    2.160380   0.4578   72.41 -0.2153  0.0801  0.2954   780.1223  0.152743 -401.914285 -401.908928 -401.907984 -401.943602  24.352 -1779.605484 -1792.242260 -1802.318172 -1655.124641
37883    gdb_37884              C1C2C3OC4OC3C2C14       3.05286    2.212060    2.161080   1.8919   68.27 -0.2589  0.0755  0.3344   763.5553  0.140739 -421.803146 -421.797990 -421.797046 -421.832357  23.447 -1722.135700 -1734.010052 -1743.492968 -1604.325905
37884    gdb_37885              N1C2C3OC4OC3C2C14       3.09323    2.252950    2.190080   0.9842   64.37 -0.2269  0.0647  0.2916   738.9376  0.129576 -437.843556 -437.838556 -437.837612 -437.872681  22.563 -1598.889167 -1609.972231 -1618.862151 -1487.402780
37885    gdb_37886              O1C2C3OC4OC3C2C14       3.13530    2.276240    2.203740   2.1549   60.75 -0.2369  0.0505  0.2874   721.9446  0.116482 -457.717094 -457.712173 -457.711229 -457.746189  21.961 -1531.804062 -1542.048147 -1550.345071 -1427.036415
37886    gdb_37887              C1C2C3C4CN2C13CO4       3.19084    2.119560    1.742550   1.5433   74.40 -0.2297  0.0912  0.3209   834.5646  0.151445 -401.870539 -401.864689 -401.863744 -401.900336  25.659 -1752.154475 -1764.481889 -1774.557174 -1627.974837
37887    gdb_37888              C1C2C3CC4CCC13C24       2.94697    2.047680    1.651880   0.2357   85.20 -0.2641  0.0931  0.3572   913.0531  0.187486 -349.920099 -349.913898 -349.912953 -349.950159  27.765 -2068.191225 -2082.965297 -2094.819570 -1924.684310
37888    gdb_37889              C1C2C3CC4COC13C24       3.01015    2.147840    1.710170   1.4830   77.69 -0.2304  0.0952  0.3256   861.1343  0.163276 -385.835649 -385.829703 -385.828759 -385.865522  26.356 -1878.864857 -1892.021211 -1902.690119 -1748.355536
37889    gdb_37890              C1C2C3CC4OCC13C24       3.08181    2.090810    1.689410   1.5530   78.05 -0.2377  0.0993  0.3370   864.2201  0.163516 -385.837232 -385.831297 -385.830353 -385.867100  26.231 -1879.858204 -1893.021461 -1903.690369 -1749.345745
37890    gdb_37891              C1C2C3OC4CCC13C24       3.08040    2.097810    1.691270   1.4954   77.74 -0.2285  0.0987  0.3272   867.2124  0.163279 -385.843436 -385.837445 -385.836501 -385.873364  26.440 -1883.751270 -1896.879386 -1907.548294 -1753.276461
37891    gdb_37892              C1C2C3OC4COC13C24       3.13519    2.206710    1.747870   1.4905   70.28 -0.2247  0.0846  0.3093   816.3211  0.139051 -421.755561 -421.749847 -421.748903 -421.785275  25.003 -1692.275684 -1703.799887 -1713.282803 -1574.781526
37892    gdb_37893              C1C2C3OC4OCC13C24       3.22937    2.140640    1.731350   2.5007   70.21 -0.2408  0.0885  0.3293   819.2316  0.139533 -421.764882 -421.759208 -421.758264 -421.794586  24.733 -1698.124695 -1709.673998 -1719.156914 -1580.624262
37893    gdb_37894              C1CC23OC4C2CC1C34       2.95953    2.104370    1.670230   2.2245   77.11 -0.2235  0.0726  0.2961   871.9320  0.162819 -385.823448 -385.817360 -385.816416 -385.853459  26.862 -1871.208620 -1884.275868 -1894.944776 -1740.785895
37894    gdb_37895              C1CC23OC4C2CN1C34       3.07493    2.147480    1.715160   1.5710   73.34 -0.2141  0.0622  0.2763   839.9493  0.151100 -401.848540 -401.842615 -401.841671 -401.878398  26.052 -1738.349905 -1750.630256 -1760.706168 -1614.208544
37895    gdb_37896              C1CC23OC4C2OC1C34       3.08508    2.156820    1.710920   1.7183   69.82 -0.2335  0.0623  0.2959   826.5536  0.138512 -421.743417 -421.737547 -421.736602 -421.773292  25.512 -1684.655215 -1696.081526 -1705.563814 -1567.262086
37896    gdb_37897              C1N2C3CC4CCC13C24       3.00583    2.072500    1.665800   1.9228   81.33 -0.2167  0.0855  0.3022   890.7113  0.175685 -365.945256 -365.939119 -365.938175 -365.975295  27.162 -1935.373298 -1949.298350 -1960.560254 -1798.230578
37897    gdb_37898              C1N2C3CC4COC13C24       3.07200    2.167660    1.721630   1.1490   74.04 -0.2353  0.0767  0.3119   839.9860  0.151415 -401.861552 -401.855656 -401.854712 -401.891418  25.757 -1746.515052 -1758.813601 -1768.889513 -1622.378711
37898    gdb_37899              C1N2C3CC4OCC13C24       3.14863    2.114860    1.704330   1.2389   74.35 -0.2273  0.0836  0.3109   842.0265  0.151616 -401.860624 -401.854750 -401.853806 -401.890466  25.658 -1745.932723 -1758.245077 -1768.320990 -1621.781323
37899    gdb_37900              C1OC2CC3C4OC13C24       3.09777    2.147960    1.710920   1.4865   70.19 -0.2354  0.0630  0.2984   823.4262  0.138684 -421.737229 -421.731390 -421.730445 -421.767062  25.385 -1680.772189 -1692.217953 -1701.700242 -1563.352705
37900    gdb_37901              C1OC2OC3C4NC13C24       3.24035    2.171120    1.743720   2.0560   66.46 -0.2392  0.0607  0.3000   797.0792  0.127857 -437.789380 -437.783791 -437.782846 -437.819042  24.176 -1564.893239 -1575.606701 -1584.495993 -1453.743825
37901    gdb_37902              C1OC2OC3C4OC13C24       3.23856    2.200680    1.753390   0.7782   62.55 -0.2459  0.0469  0.2928   779.0191  0.114595 -457.661005 -457.655439 -457.654495 -457.690662  23.863 -1496.607710 -1506.447051 -1514.743975 -1392.192722
37902    gdb_37903             C1C2C3C1C1=CCN2C31       3.08564    2.208380    2.038350   1.2091   79.34 -0.1977 -0.0348  0.1629   793.5455  0.150777 -364.689510 -364.683783 -364.682839 -364.719056  25.642 -1775.233001 -1787.638227 -1797.714139 -1651.151882
37903    gdb_37904           C1C2C3C4C(CC=C24)N13       3.08702    2.187780    2.035190   0.6678   80.31 -0.2013 -0.0348  0.1664   795.9590  0.150515 -364.688049 -364.682281 -364.681336 -364.717638  25.722 -1774.316210 -1786.695708 -1796.770993 -1650.262074
37904    gdb_37905             C1C2C3CC=C4C1C2C34       3.03746    2.112880    1.962880   0.8848   83.66 -0.2072 -0.0222  0.1851   828.3288  0.162451 -348.659595 -348.653739 -348.652795 -348.689243  26.444 -1905.065241 -1918.278698 -1928.947606 -1774.670753
37905    gdb_37906             C1C2C3CC=C4C1N2C34       3.12202    2.136720    1.985370   1.8584   79.43 -0.2187 -0.0307  0.1880   805.8757  0.151159 -364.701512 -364.695753 -364.694809 -364.731139  25.489 -1782.764364 -1795.149509 -1805.225421 -1658.734073
37906    gdb_37907             C1C=C2C3OC4C1C2C34       3.12244    2.173490    2.033150   1.2980   76.42 -0.2120 -0.0358  0.1762   782.9804  0.138278 -384.578459 -384.572762 -384.571817 -384.608062  25.092 -1717.818438 -1729.353936 -1738.836224 -1600.510650
37907    gdb_37908             C1N=C2C3OC4C1N2C34       3.31872    2.254180    2.086500   3.0304   68.12 -0.2334 -0.0430  0.1905   736.4197  0.115505 -416.687162 -416.681791 -416.680847 -416.716576  23.038 -1488.822206 -1498.783911 -1507.080835 -1384.150567
37908    gdb_37909              C1C2C3CC=CC=C1C23       3.00807    1.886770    1.407390   0.6507   86.18 -0.2116 -0.0154  0.1962   955.8691  0.161917 -348.703106 -348.696368 -348.695424 -348.733648  28.858 -1932.368785 -1945.028779 -1955.697687 -1802.535290
37909    gdb_37910              C1N2C3CC=CC=C1C23       3.07895    1.904330    1.432400   1.4841   82.37 -0.2200 -0.0254  0.1946   927.8053  0.150038 -364.736441 -364.729774 -364.728830 -364.766955  28.154 -1804.682626 -1816.497993 -1826.573905 -1681.208935
37910    gdb_37911               C1C2C3CC=CCC1C23       2.45044    1.935390    1.363890   0.3537   86.63 -0.2281  0.0377  0.2658  1021.4621  0.186111 -349.932891 -349.925591 -349.924647 -349.964575  30.131 -2076.218321 -2090.302760 -2102.157660 -1933.730479
37911    gdb_37912               C1C2C3CN=COC1C23       2.65134    2.037810    1.457470   2.3831   74.99 -0.2318  0.0336  0.2654   925.6617  0.150904 -401.920210 -401.913305 -401.912360 -401.952037  27.538 -1783.323475 -1794.988867 -1805.064151 -1660.417679
37912    gdb_37913               C1C2C3OC=NCC1C23       2.63989    2.045800    1.464090   2.4145   75.54 -0.2341  0.0339  0.2681   925.1971  0.150835 -401.918435 -401.911626 -401.910682 -401.949558  27.554 -1782.209646 -1793.935279 -1804.011191 -1658.862085
37913    gdb_37914               C1C2OC=NCC3C2N13       2.72831    2.061650    1.478460   0.8736   71.17 -0.2396  0.0230  0.2625   897.9114  0.139370 -417.956795 -417.950143 -417.949199 -417.987843  26.640 -1657.676720 -1668.611692 -1678.094608 -1540.659469
37914    gdb_37915               C1C=CCC2OC3C1C23       2.64983    1.969120    1.405070   1.4486   78.78 -0.2313  0.0268  0.2581   963.8600  0.161868 -385.852216 -385.845160 -385.844215 -385.884006  28.658 -1889.260799 -1901.720618 -1912.388898 -1759.954412
37915    gdb_37916               C1N=COC2C3OC1C23       2.69572    2.146750    1.496540   2.9585   68.77 -0.2322  0.0287  0.2609   878.8056  0.126459 -437.834429 -437.827866 -437.826922 -437.865364  26.083 -1593.161892 -1603.264160 -1612.154080 -1482.811297
37916    gdb_37917               C1C2C3CC=CCC2C13       3.00320    1.667450    1.244850   0.0699   88.30 -0.2337  0.0391  0.2728  1063.8787  0.186519 -349.912865 -349.905896 -349.904952 -349.944069  29.320 -2063.651825 -2077.943970 -2089.798870 -1920.862780
37917    gdb_37918               C1C2C3CN=COC2C13       3.23895    1.761720    1.331120   2.2146   76.70 -0.2409  0.0331  0.2740   965.5600  0.151351 -401.902911 -401.896385 -401.895441 -401.933803  26.774 -1772.468196 -1784.371415 -1794.447327 -1648.975680
37918    gdb_37919               C1C=CCC2C3OC2C13       3.04732    1.666330    1.236510   1.9213   80.47 -0.2344  0.0299  0.2643  1029.5870  0.161985 -385.826009 -385.819163 -385.818219 -385.857165  28.273 -1872.815671 -1885.407266 -1896.076174 -1743.111443
37919    gdb_37920               C1N=COC2C3NC2C13       3.27133    1.759350    1.324960   1.6040   73.02 -0.2372  0.0259  0.2631   947.8253  0.139834 -417.934453 -417.928009 -417.927065 -417.965337  26.098 -1643.656914 -1654.722408 -1664.205324 -1526.536752
37920    gdb_37921               C1N=COC2C3OC2C13       3.28280    1.763010    1.321940   0.3194   69.10 -0.2473  0.0211  0.2684   931.9643  0.126664 -437.812623 -437.806213 -437.805269 -437.843486  25.715 -1579.478431 -1589.676707 -1598.566627 -1469.082655
37921    gdb_37922            C1C2C3C4C(CCN24)N13       2.89011    2.185570    2.028060   0.7449   76.57 -0.1978  0.0774  0.2752   816.8094  0.164264 -381.998186 -381.992433 -381.991488 -382.027864  25.595 -1819.983178 -1833.260013 -1843.928294 -1688.991302
37922    gdb_37923              C1C2C3CCC4C1C2C34       2.75059    2.042560    1.913700   0.0955   83.18 -0.2499  0.0819  0.3318   880.8918  0.187605 -349.927192 -349.921103 -349.920159 -349.957165  27.401 -2072.642147 -2087.486500 -2099.341400 -1929.080638
37923    gdb_37924              C1C2C3CCC4C1N2C34       2.81932    2.068550    1.931810   1.8941   78.91 -0.2175  0.0744  0.2919   858.1486  0.176189 -365.969237 -365.963241 -365.962297 -365.999201  26.479 -1950.421591 -1964.435122 -1975.697026 -1813.231809
37924    gdb_37925              C1C2C3COC4C1C2C34       2.86032    2.103170    1.993020   1.5578   76.10 -0.2353  0.0778  0.3131   829.1731  0.163553 -385.850527 -385.844684 -385.843740 -385.880341  25.866 -1888.200936 -1901.421923 -1912.090832 -1757.654592
37925    gdb_37926              C1C2C3COC4C1N2C34       2.93440    2.129190    2.010860   1.2149   71.99 -0.2277  0.0614  0.2890   806.9910  0.152063 -401.891055 -401.885307 -401.884363 -401.920855  24.949 -1765.028450 -1777.419870 -1787.495782 -1640.850694
37926    gdb_37927              C1C2C3OCC4C3C2N14       2.92928    2.167860    2.044020   1.0510   72.66 -0.2124  0.0790  0.2914   799.1478  0.151905 -401.882995 -401.877313 -401.876369 -401.912673  24.969 -1759.970727 -1772.403563 -1782.479475 -1635.716415
37927    gdb_37928              C1CC2C3OC4C1C2C34       2.84416    2.109720    1.989800   1.5579   75.97 -0.2361  0.0699  0.3061   832.2163  0.163447 -385.852740 -385.846813 -385.845869 -385.882728  25.940 -1889.589614 -1902.757890 -1913.426798 -1759.152456
37928    gdb_37929              C1CC2C3OC4C1N2C34       2.91402    2.158190    2.026920   0.1278   72.26 -0.2123  0.0621  0.2743   806.5288  0.151829 -401.890818 -401.884978 -401.884034 -401.920817  25.048 -1764.879730 -1777.213420 -1787.289332 -1640.826848
37929    gdb_37930              C1OC2C3OC4C1C2C34       2.96519    2.155480    2.059330   2.5409   68.88 -0.2306  0.0588  0.2893   784.3322  0.139549 -421.771826 -421.766225 -421.765281 -421.801520  24.287 -1702.482118 -1714.077229 -1723.560145 -1584.975410
37930    gdb_37931              C1C2C3CCC4C1C4C23       2.37865    2.242000    1.699050   0.0674   83.15 -0.2338  0.0764  0.3102   920.4031  0.188093 -349.955818 -349.949335 -349.948391 -349.986318  28.290 -2090.605219 -2105.202334 -2117.057234 -1947.374408
37931    gdb_37932              C1C2C3COC4C1C4C23       2.47033    2.346380    1.792370   1.4053   76.44 -0.2310  0.0777  0.3087   860.9185  0.163797 -385.874074 -385.867881 -385.866937 -385.904254  26.801 -1902.976891 -1915.978250 -1926.647158 -1772.660214
37932    gdb_37933            C1C2C3OCC4C(C23)N14       2.53119    2.358130    1.793640   0.7423   72.78 -0.2239  0.0738  0.2977   840.2607  0.151791 -401.910308 -401.903973 -401.903028 -401.941631  26.033 -1777.109881 -1789.132953 -1799.208238 -1653.887821
37933    gdb_37934              C1C2C3OCC4C1N4C23       2.54323    2.397950    1.831560   0.4941   72.92 -0.2232  0.0839  0.3071   832.4734  0.151975 -401.911790 -401.905748 -401.904803 -401.941838  25.909 -1778.039849 -1790.246781 -1800.322066 -1654.017715
37934    gdb_37935              C1CC2C3OC4C1C4C23       2.48040    2.325590    1.762290   1.3169   75.96 -0.2257  0.0790  0.3046   868.1934  0.163830 -385.873274 -385.867045 -385.866101 -385.903591  26.815 -1902.474884 -1915.453652 -1926.122560 -1772.244176
37935    gdb_37936              C1OC2C3OC4C1C4C23       2.59591    2.366540    1.822410   1.6802   68.84 -0.2159  0.0693  0.2853   818.1825  0.139445 -421.785221 -421.779157 -421.778212 -421.815560  25.425 -1710.887601 -1722.192175 -1731.674464 -1593.785636
37936    gdb_37937               C1C2C3CCC=CC1C23       2.64339    1.858220    1.349760   0.3683   86.58 -0.2316  0.0238  0.2554  1019.5196  0.186656 -349.934832 -349.927785 -349.926841 -349.965843  29.936 -2077.436315 -2091.679515 -2103.534415 -1934.526161
37937    gdb_37938               C1C2C3COC=NC1C23       2.82434    1.958580    1.440690   2.2841   74.92 -0.2317  0.0188  0.2505   926.1004  0.151503 -401.917617 -401.911005 -401.910061 -401.948356  27.272 -1781.696344 -1793.545596 -1803.621508 -1658.107819
37938    gdb_37939               C1C2C3OCC=CC1C23       2.75641    1.975220    1.435870   1.1931   79.72 -0.2381  0.0155  0.2536   949.5508  0.162373 -385.855653 -385.848857 -385.847912 -385.886462  28.433 -1891.417548 -1904.040519 -1914.708799 -1761.495574
37939    gdb_37940               C1C2N=COCC3C2N13       2.87012    1.985700    1.452910   1.1011   71.01 -0.2288  0.0092  0.2380   902.2379  0.139681 -417.952501 -417.945954 -417.945010 -417.983284  26.500 -1654.982196 -1665.983057 -1675.465973 -1537.798656
37940    gdb_37941             C1CC2C3OC(C=C1)C23       2.71270    1.937020    1.399110   1.7696   79.16 -0.2267  0.0019  0.2285   964.5990  0.162275 -385.853070 -385.846213 -385.845269 -385.884011  28.543 -1889.796692 -1902.381385 -1913.050293 -1759.957550
37941    gdb_37942             C1OC2C3OC(C=C1)C23       2.79943    2.053060    1.462430   2.5663   72.37 -0.2288 -0.0064  0.2224   905.2269  0.137867 -421.767034 -421.760413 -421.759468 -421.797805  27.054 -1699.475095 -1710.430147 -1719.912435 -1582.644214
37942    gdb_37943               C1C2C3CCC=CC2C13       3.09818    1.658810    1.288510   0.3013   87.97 -0.2296  0.0175  0.2471  1045.8514  0.186732 -349.912166 -349.905244 -349.904300 -349.943146  29.384 -2063.213196 -2077.534834 -2089.389734 -1920.283589
37943    gdb_37944               C1C2C3COC=NC2C13       3.31638    1.730580    1.335390   2.2101   77.01 -0.2392  0.0168  0.2560   964.6820  0.151227 -401.898466 -401.891766 -401.890822 -401.929875  26.852 -1769.678919 -1781.472951 -1791.548863 -1646.510825
37944    gdb_37945               C1C2C3OCC=CC2C13       3.20549    1.751720    1.352180   1.1690   80.67 -0.2381  0.0072  0.2453   979.5193  0.162509 -385.832731 -385.826061 -385.825117 -385.863490  27.993 -1877.033786 -1889.735823 -1900.404731 -1747.080437
37945    gdb_37946               C1CC2C3OC2C3C=C1       3.14420    1.658230    1.279210   2.0922   79.92 -0.2332  0.0064  0.2396  1011.5950  0.162071 -385.824961 -385.818128 -385.817184 -385.855963  28.381 -1872.158041 -1884.757794 -1895.426703 -1742.357177
37946    gdb_37947               C1OC2C3OC2C3C=C1       3.24391    1.755310    1.342820   2.0621   72.75 -0.2413 -0.0052  0.2362   945.5839  0.137829 -421.743854 -421.737270 -421.736326 -421.774655  26.939 -1684.929436 -1695.907706 -1705.390622 -1568.117381
37947    gdb_37948               C1OC=NC2C3NC2C13       3.35239    1.725530    1.327160   3.0226   73.36 -0.2437  0.0105  0.2542   947.6282  0.139663 -417.930627 -417.923998 -417.923054 -417.962071  26.203 -1641.256065 -1652.205469 -1661.688385 -1524.487307
37948    gdb_37949               C1OC=NC2C3OC2C13       3.36493    1.726250    1.319380   2.3135   69.35 -0.2372  0.0062  0.2434   933.4012  0.126497 -437.808919 -437.802290 -437.801346 -437.840557  25.832 -1577.154138 -1587.214990 -1596.104910 -1467.244681
37949    gdb_37950               C1C2C3CCCC=C1C23       2.88193    1.770040    1.380470   0.5416   87.41 -0.2164  0.0101  0.2265  1010.0774  0.185957 -349.912499 -349.905374 -349.904430 -349.943488  30.374 -2063.422157 -2077.616411 -2089.471311 -1920.498197
37950    gdb_37951               C1C2C3COCC=C1C23       3.03353    1.807130    1.414280   1.5139   80.24 -0.2316 -0.0086  0.2230   955.4803  0.161901 -385.823885 -385.816966 -385.816022 -385.854810  28.831 -1871.482842 -1884.028629 -1894.697537 -1741.633659
37951    gdb_37952               C1C2C3OCCC=C1C23       2.98405    1.883390    1.454760   0.9750   80.76 -0.2194  0.0048  0.2242   945.2516  0.161667 -385.829476 -385.822600 -385.821656 -385.860287  28.827 -1874.991244 -1887.564015 -1898.232923 -1745.070526
37952    gdb_37953             C1CN=C2NC3C(O1)C23       3.04138    2.002140    1.528390   3.4568   72.75 -0.2263 -0.0138  0.2125   882.4841  0.137933 -417.915431 -417.908806 -417.907862 -417.946012  27.560 -1631.720438 -1642.672352 -1652.155268 -1514.410140
37953    gdb_37954             C1CN=C2OC3C(C1)C23       2.97702    1.914850    1.478190   3.5955   74.56 -0.2340 -0.0062  0.2278   918.4687  0.150496 -401.891390 -401.884741 -401.883797 -401.922037  27.784 -1765.238665 -1777.064700 -1787.140612 -1641.592409
37954    gdb_37955             C1CN=C2OC3C(N1)C23       3.02865    1.984200    1.522770   2.8412   71.00 -0.2292 -0.0107  0.2185   883.1911  0.138829 -417.929750 -417.923126 -417.922182 -417.960349  27.478 -1640.705739 -1651.658281 -1661.141197 -1523.406737
37955    gdb_37956             C1CN=C2OC3C(O1)C23       3.06349    2.037730    1.543920   3.9397   68.17 -0.2370 -0.0104  0.2266   860.7675  0.125972 -437.802904 -437.796492 -437.795548 -437.833388  26.301 -1573.379671 -1583.576692 -1592.466612 -1462.746069
37956    gdb_37957               C1N2C3CCCC=C1C23       2.94525    1.787430    1.404430   1.8339   83.50 -0.2234 -0.0010  0.2224   981.5083  0.174214 -365.946120 -365.939108 -365.938163 -365.977024  29.587 -1935.915466 -1949.291448 -1960.552724 -1799.315542
37957    gdb_37958               C1N2C3COCC=C1C23       3.09632    1.824480    1.439400   1.0358   76.47 -0.2369 -0.0194  0.2174   927.7506  0.150161 -401.856324 -401.849525 -401.848581 -401.887132  28.049 -1743.234435 -1754.966343 -1765.042255 -1619.689208
37958    gdb_37959                C1C2C3C1COCCN23       2.59131    1.950370    1.417980   0.8816   78.16 -0.2219  0.0846  0.3065   971.3319  0.174030 -403.099409 -403.092407 -403.091462 -403.130447  29.128 -1895.429840 -1908.811469 -1920.072746 -1758.657978
37959    gdb_37960                C1C2C3C1OCCCN23       2.53792    1.988110    1.422000   0.9659   77.58 -0.2229  0.0849  0.3078   970.3630  0.174259 -403.100132 -403.093209 -403.092265 -403.131016  29.150 -1895.883529 -1909.314732 -1920.576636 -1759.015031
37960    gdb_37961                C1C2C3CCCCC1C23       2.41259    1.828070    1.319980   0.1455   87.71 -0.2435  0.0799  0.3234  1071.5641  0.210287 -351.142961 -351.135589 -351.134645 -351.174235  31.480 -2207.696516 -2223.512881 -2236.553773 -2051.580435
37961    gdb_37962                C1C2C3CCCOC1C23       2.47522    1.929190    1.381390   1.3176   80.63 -0.2389  0.0792  0.3181  1006.7426  0.186425 -387.064371 -387.057316 -387.056372 -387.095363  29.938 -2022.047351 -2036.284903 -2048.139803 -1878.869250
37962    gdb_37963                C1C2C3CCOCC1C23       2.52371    1.895770    1.377670   1.3127   81.13 -0.2339  0.0818  0.3157  1007.4347  0.186213 -387.063134 -387.056002 -387.055057 -387.094284  29.905 -2021.271122 -2035.460356 -2047.314628 -1878.192168
37963    gdb_37964                C1C2C3CCOCC1N23       2.62428    1.894220    1.399330   0.8995   77.55 -0.2246  0.0821  0.3067   981.4489  0.174549 -403.102094 -403.095067 -403.094122 -403.133190  29.097 -1897.114702 -1910.480643 -1921.741920 -1760.379236
37964    gdb_37965                C1C2C3COCCC1C23       2.53987    1.871490    1.367160   1.3158   80.87 -0.2355  0.0784  0.3139  1011.7748  0.186485 -387.060154 -387.053105 -387.052161 -387.091188  29.771 -2019.401146 -2033.642462 -2045.497362 -1876.249400
37965    gdb_37966                C1C2C3COCCC1N23       2.64367    1.868830    1.389920   2.1937   77.35 -0.2272  0.0749  0.3020   985.5834  0.174665 -403.098079 -403.091099 -403.090155 -403.129115  29.018 -1894.595253 -1907.990688 -1919.252592 -1757.822136
37966    gdb_37967                C1C2C3COCOC1C23       2.61484    1.977020    1.432600   2.0725   73.37 -0.2465  0.0760  0.3226   948.1286  0.162943 -422.988078 -422.981396 -422.980452 -423.018807  28.044 -1837.839574 -1850.533454 -1861.202362 -1707.611376
37967    gdb_37968                C1C2C3OCCCC1C23       2.53413    1.922000    1.394280   1.3204   81.10 -0.2331  0.0831  0.3162  1002.5381  0.186108 -387.065741 -387.058617 -387.057673 -387.096825  29.991 -2022.907038 -2037.101292 -2048.956192 -1879.786668
37968    gdb_37969                C1C2C3OCCOC1C23       2.59174    2.028720    1.456840   0.7109   73.97 -0.2371  0.0849  0.3220   940.5175  0.162264 -422.985879 -422.979079 -422.978134 -423.016682  28.426 -1836.459682 -1849.079515 -1859.747796 -1706.277920
37969    gdb_37970                C1C2C3OCOCC1C23       2.64171    1.991300    1.451280   2.1762   73.89 -0.2413  0.0839  0.3252   941.9294  0.162562 -422.992027 -422.985248 -422.984304 -423.022896  28.130 -1840.317607 -1852.950618 -1863.619526 -1710.177261
37970    gdb_37971                C1C2CCOCC3C2N13       2.59685    1.894510    1.382850   1.4302   77.01 -0.2281  0.0747  0.3028   984.9660  0.174910 -403.097060 -403.090157 -403.089212 -403.127978  28.897 -1893.955821 -1907.399574 -1918.660851 -1757.108659
37971    gdb_37972                C1C2OCCCC3C2N13       2.53813    1.944080    1.395410   1.5298   76.79 -0.2326  0.0724  0.3049   980.9731  0.174859 -403.100777 -403.093866 -403.092921 -403.131671  29.042 -1896.288272 -1909.727005 -1920.988282 -1759.426049
37972    gdb_37973                C1C2OCOCC3C2N13       2.68014    1.993670    1.446880   0.8477   69.58 -0.2410  0.0654  0.3065   923.0232  0.151234 -439.023324 -439.016770 -439.015826 -439.053956  27.217 -1711.352585 -1723.237605 -1733.313517 -1587.440893
37973    gdb_37974              C1CC2C3OC(CO1)C23       2.60517    1.966990    1.412060   2.5267   74.16 -0.2322  0.0834  0.3156   958.2844  0.161791 -422.980332 -422.973360 -422.972416 -423.011491  28.471 -1832.978889 -1845.490791 -1856.159699 -1703.020520
37974    gdb_37975              C1CC2OC3C(CO1)C23       2.58888    1.982110    1.420580   1.2121   73.87 -0.2296  0.0778  0.3075   954.8412  0.162125 -422.981856 -422.974939 -422.973995 -423.012978  28.354 -1833.935213 -1846.481628 -1857.150536 -1703.953626
37975    gdb_37976              C1CCC2OC3C(C1)C23       2.45677    1.929580    1.365630   1.4945   80.69 -0.2288  0.0824  0.3112  1015.9264  0.185937 -387.064481 -387.057234 -387.056290 -387.095852  30.072 -2022.116377 -2036.233447 -2048.088347 -1879.176102
37976    gdb_37977              C1COC2C3OC(C1)C23       2.53465    2.039500    1.428690   2.2839   74.04 -0.2258  0.0813  0.3070   953.2804  0.161709 -422.982228 -422.975273 -422.974328 -423.013320  28.564 -1834.168646 -1846.691216 -1857.359497 -1704.168234
37977    gdb_37978              C1OCC2OC3C(O1)C23       2.68156    2.083970    1.476690   3.2349   66.97 -0.2351  0.0750  0.3101   897.8828  0.138107 -458.904297 -458.897716 -458.896771 -458.935109  26.657 -1648.933010 -1659.912535 -1669.394823 -1531.871833
37978    gdb_37979                C1C2C3CCCCC2C13       2.86525    1.610990    1.236560   0.2155   89.41 -0.2809  0.0859  0.3668  1106.7644  0.210615 -351.119491 -351.112289 -351.111345 -351.150765  30.708 -2192.968880 -2208.891921 -2221.932813 -2036.852798
37979    gdb_37980                C1C2C3CCCOC2C13       2.94602    1.702990    1.297640   1.2788   82.33 -0.2381  0.0897  0.3278  1038.1867  0.186514 -387.042821 -387.035868 -387.034924 -387.073898  29.335 -2008.524532 -2022.826090 -2034.680990 -1865.399769
37980    gdb_37981                C1C2C3CCOCC2C13       3.02957    1.648090    1.279010   1.1401   82.60 -0.2431  0.0908  0.3338  1045.4685  0.186547 -387.039533 -387.032601 -387.031657 -387.070613  29.111 -2006.461283 -2020.776018 -2032.630918 -1863.338402
37981    gdb_37982                C1C2C3COCOC2C13       3.12555    1.741330    1.342140   1.9759   74.99 -0.2514  0.0921  0.3435   978.6599  0.162911 -422.969549 -422.962948 -422.962004 -423.000364  27.472 -1826.212460 -1838.957168 -1849.626076 -1696.038228
37982    gdb_37983                C1C2C3OCCCN2C13       3.00158    1.758590    1.330080   0.5537   79.36 -0.2053  0.0887  0.2941  1003.4255  0.173878 -403.068292 -403.061357 -403.060413 -403.099334  29.057 -1875.903643 -1889.327315 -1900.589219 -1739.134291
37983    gdb_37984                C1C2C3OCCOC2C13       3.01305    1.802350    1.359170   0.2920   75.17 -0.2425  0.1031  0.3456   972.4806  0.162456 -422.965183 -422.958496 -422.957551 -422.996056  27.906 -1823.472756 -1836.163498 -1846.831778 -1693.334919
37984    gdb_37985                C1CC2C3OC2C3CO1       3.07379    1.647900    1.270930   1.4997   74.81 -0.2347  0.0724  0.3072  1010.4095  0.161861 -422.951910 -422.945071 -422.944126 -422.982992  28.141 -1815.143829 -1827.739189 -1838.407470 -1685.137141
37985    gdb_37986                C1CCC2C3OC2C3C1       2.90289    1.610430    1.228310   2.2121   81.51 -0.2317  0.0705  0.3022  1071.9088  0.185937 -387.033008 -387.025892 -387.024947 -387.064301  29.737 -2002.366786 -2016.566060 -2028.420332 -1859.377565
37986    gdb_37987                C1COC2C3NC2C3O1       3.03371    1.803380    1.353960   1.2923   71.62 -0.2453  0.0777  0.3230   954.2891  0.150848 -438.998505 -438.991890 -438.990946 -439.029382  27.228 -1695.778439 -1707.625181 -1717.701093 -1572.020487
37987    gdb_37988                C1COC2C3OC2C3C1       2.97597    1.707010    1.289620   2.4642   74.57 -0.2415  0.0669  0.3085  1003.5979  0.161808 -422.955024 -422.948163 -422.947219 -422.986116  28.305 -1817.097892 -1829.679447 -1840.348355 -1687.097480
37988    gdb_37989                C1COC2C3OC2C3O1       3.03878    1.810270    1.351730   1.7494   67.56 -0.2522  0.0595  0.3118   938.1012  0.137733 -458.875737 -458.869156 -458.868211 -458.906610  26.810 -1631.011353 -1641.990878 -1651.473166 -1513.988454
37989    gdb_37990                C1OCC2C3OC2C3O1       3.16163    1.746960    1.334990   1.7687   67.39 -0.2490  0.0654  0.3144   943.6749  0.138157 -458.880302 -458.873793 -458.872849 -458.911134  26.458 -1633.875931 -1644.900637 -1654.383553 -1516.827305
37990    gdb_37991            C1C2C=C3C=C1C1C2C31       3.57012    1.674390    1.415280   0.9579   92.08 -0.1840 -0.0393  0.1447   945.9165  0.137492 -347.495297 -347.488724 -347.487780 -347.525838  27.850 -1802.309387 -1813.295815 -1822.778731 -1685.846227
37991    gdb_37992            C1C2C=C3C=C1C1C3N21       4.54303    1.364980    1.112570   1.2777  115.93 -0.1658 -0.1282  0.0376  1066.3108  0.123760 -363.542367 -363.535298 -363.534354 -363.573662  28.254 -1683.242064 -1693.028067 -1701.917987 -1573.629420
37992    gdb_37993            C1C2N=C3C=C1C1C2N31       3.92047    1.708580    1.430710   2.4362   82.67 -0.1954 -0.0505  0.1449   899.2505  0.114424 -379.596168 -379.589952 -379.589008 -379.626484  25.684 -1568.398505 -1577.830592 -1586.127516 -1464.548903
37993    gdb_37994              C1C2C=C3C=CCC3C12       3.55188    1.592030    1.265430   0.3958   88.49 -0.1999 -0.0107  0.1892  1018.7772  0.162820 -348.761928 -348.755276 -348.754332 -348.792642  28.261 -1969.280119 -1981.994079 -1992.662987 -1839.554556
37994    gdb_37995              C1C=CC2=CC3NC3C12       3.58541    1.624690    1.283010   1.1778   84.84 -0.2053 -0.0137  0.1917   991.3691  0.151418 -364.800827 -364.794302 -364.793357 -364.831484  27.428 -1845.085420 -1856.989894 -1867.065178 -1721.701463
37995    gdb_37996              C1C=CC2=CC3OC3C12       3.62408    1.637090    1.289240   1.7483   80.58 -0.2146 -0.0247  0.1899   970.6557  0.138630 -384.684777 -384.678333 -384.677388 -384.715428  26.689 -1784.533940 -1795.600688 -1805.082977 -1667.883781
37996    gdb_37997             C1C2C3C4NC4C=C1C23       3.31661    1.846830    1.525590   1.4854   81.91 -0.2244 -0.0083  0.2161   905.3524  0.150826 -364.703921 -364.697652 -364.696707 -364.734134  27.130 -1784.276033 -1796.341149 -1806.416433 -1660.613462
37997    gdb_37998             C1C2C3C4OC4C=C1C23       3.34585    1.863260    1.535120   1.9016   77.48 -0.2326 -0.0190  0.2136   884.8167  0.138111 -384.587220 -384.581030 -384.580086 -384.617411  26.404 -1723.316044 -1734.542180 -1744.025096 -1606.377232
37998    gdb_37999           C1C2C=C3CC4C(C12)C34       3.26921    1.819370    1.509040   0.7381   85.33 -0.2203 -0.0056  0.2148   929.9413  0.162135 -348.663606 -348.657204 -348.656259 -348.693880  27.982 -1907.582179 -1920.453016 -1931.121297 -1777.580512
37999    gdb_38000           C1C2C=C3CN4C(C12)C34       3.33264    1.838010    1.531050   1.3413   81.87 -0.2217 -0.0135  0.2082   904.5855  0.150182 -364.695379 -364.689003 -364.688059 -364.725673  27.398 -1778.915851 -1790.913824 -1800.989736 -1655.304109
38000    gdb_38001           C1C2N=C3OC4C(C12)C34       3.42712    1.925420    1.580340   3.5415   72.58 -0.2191 -0.0332  0.1859   853.1282  0.125398 -400.627906 -400.621760 -400.620816 -400.658056  26.141 -1600.242704 -1610.607270 -1619.497190 -1489.655538
38001    gdb_38002             C1N2C3C4NC4C=C1C23       3.37916    1.869060    1.550580   2.2052   78.47 -0.2246 -0.0167  0.2079   879.3006  0.138869 -380.735072 -380.728841 -380.727896 -380.765287  26.523 -1655.219395 -1666.419175 -1675.901464 -1537.935453
38002    gdb_38003             C1N2C3C4OC4C=C1C23       3.41181    1.884590    1.559130   1.7313   74.21 -0.2370 -0.0277  0.2093   859.3611  0.126106 -400.617610 -400.611459 -400.610515 -400.647804  25.800 -1593.781871 -1604.143300 -1613.033220 -1483.222316
38003    gdb_38004             C1C2C3OC4C=C1C2C34       3.06699    2.248430    1.977640   1.5474   76.35 -0.2154 -0.0209  0.1945   784.1422  0.138894 -384.590830 -384.585215 -384.584271 -384.620362  24.896 -1725.581352 -1737.168305 -1746.651221 -1608.229011
38004    gdb_38005             C1C2C=C3CC4C1C2C34       2.97869    2.182770    1.907220   1.0340   84.03 -0.2044 -0.0055  0.1988   831.1799  0.162766 -348.667625 -348.661771 -348.660827 -348.697291  26.391 -1910.104138 -1923.318850 -1933.987758 -1779.720946
38005    gdb_38006             C1C2C=C3CC4C1N2C34       3.07142    2.226250    1.932540   1.8733   79.73 -0.2141 -0.0175  0.1966   806.5539  0.151346 -364.707460 -364.701728 -364.700784 -364.737072  25.434 -1786.496788 -1798.898876 -1808.974788 -1662.457084
38006    gdb_38007             C1C2C=C3CC4C3C2N14       3.02011    2.277960    1.982950   0.5636   80.67 -0.1963 -0.0165  0.1798   796.9301  0.150924 -364.699039 -364.693321 -364.692377 -364.728595  25.530 -1781.212534 -1793.623407 -1803.699319 -1657.137690
38007    gdb_38008             C1C2C=C3CN4C1C2C34       3.00581    2.266920    1.974530   1.1201   80.13 -0.1948 -0.0144  0.1803   798.9245  0.151115 -364.697118 -364.691354 -364.690410 -364.726716  25.675 -1780.007090 -1792.389097 -1802.465009 -1655.958600
38008    gdb_38009             C1C2N=C3OC4C1C2C34       3.06403    2.323740    2.013420   3.5338   70.97 -0.2222 -0.0332  0.1890   759.6137  0.126638 -400.639533 -400.633999 -400.633055 -400.669023  24.345 -1607.538751 -1618.287353 -1627.177273 -1496.537429
38009    gdb_38010             C1C2C3C4OC3C2C1=C4       3.48253    2.119110    1.790530   2.5712   76.55 -0.2060 -0.0343  0.1717   803.8655  0.138323 -384.564706 -384.559111 -384.558167 -384.594174  25.111 -1709.188306 -1720.787810 -1730.270726 -1591.795805
38010    gdb_38011             C1C2C=C3CC4C2C1C34       3.37024    2.079620    1.752440   1.2395   84.40 -0.1977 -0.0192  0.1785   848.3623  0.162435 -348.643662 -348.637799 -348.636854 -348.673282  26.662 -1895.067140 -1908.276204 -1918.944485 -1764.655082
38011    gdb_38012             C1C2C=C3CC4C2N1C34       3.42552    2.149900    1.798530   1.3744   80.51 -0.2055 -0.0268  0.1786   818.1651  0.150885 -364.679226 -364.673493 -364.672548 -364.708769  25.734 -1768.779699 -1781.181159 -1791.256443 -1644.696696
38012    gdb_38013             C1C2C=C3CC4C3C1N24       3.45753    2.134400    1.799900   0.6395   81.22 -0.2084 -0.0334  0.1750   819.2134  0.150652 -364.677402 -364.671616 -364.670672 -364.706975  25.966 -1767.635122 -1780.003325 -1790.079237 -1643.570945
38013    gdb_38014             C1C2C=C3CN4C2C1C34       3.39113    2.163060    1.800250   0.9430   80.86 -0.1986 -0.0187  0.1800   817.6833  0.151007 -364.683014 -364.677214 -364.676270 -364.712598  25.963 -1771.156703 -1783.516120 -1793.592032 -1647.099428
38014    gdb_38015             C1C2N=C3NC4C2N1C34       3.54888    2.212940    1.835220   2.1982   72.51 -0.2063 -0.0542  0.1520   773.3594  0.127001 -396.761668 -396.756100 -396.755156 -396.791122  24.537 -1523.304453 -1534.031092 -1542.921012 -1411.920350
38015    gdb_38016             C1C2N=C3OC4C2C1C34       3.47781    2.185780    1.799240   3.7367   71.16 -0.2089 -0.0532  0.1556   782.8235  0.125695 -400.607597 -400.601866 -400.600922 -400.637193  25.106 -1587.498624 -1598.123606 -1607.013526 -1476.563818
38016    gdb_38017             C1C2N=C3OC4C2N1C34       3.55157    2.248570    1.845320   2.3240   67.83 -0.2110 -0.0644  0.1466   754.3350  0.114037 -416.640831 -416.635233 -416.634289 -416.670343  24.193 -1459.749086 -1469.568347 -1477.865271 -1355.138943
38017    gdb_38018             C1N2C3C4OC3C2C1=C4       3.51535    2.199590    1.838920   1.8003   73.30 -0.2091 -0.0340  0.1751   774.0677  0.126755 -400.602695 -400.597164 -400.596220 -400.632122  24.446 -1584.422574 -1595.173059 -1604.062979 -1473.381719
38018    gdb_38019              C1C2C=C3CC=CC3C12       3.46948    1.613810    1.295310   0.2016   85.38 -0.2179  0.0220  0.2399  1010.8330  0.162577 -348.755056 -348.748371 -348.747426 -348.785813  28.312 -1964.967877 -1977.661129 -1988.329410 -1835.269297
38019    gdb_38020              C1C2C=C3CC=CC3N12       3.51657    1.689090    1.340030   1.6716   81.78 -0.2189  0.0119  0.2308   968.3724  0.150708 -364.790430 -364.783881 -364.782937 -364.821064  27.447 -1838.561209 -1850.450622 -1860.526534 -1715.162820
38020    gdb_38021              C1C2N=C3CN=CN3C12       4.13026    1.601770    1.265470   2.7077   75.25 -0.2140 -0.0107  0.2033   961.1558  0.127790 -396.932286 -396.925843 -396.924899 -396.963179  25.780 -1630.368783 -1640.546352 -1649.436272 -1519.887666
38021    gdb_38022              C1C2N=C3NC=NC3C12       3.69526    1.729230    1.375210   1.0729   72.75 -0.2263 -0.0101  0.2162   915.8435  0.128583 -396.926344 -396.920135 -396.919191 -396.956727  25.670 -1626.640125 -1636.964531 -1645.854451 -1515.838978
38022    gdb_38023              C1C=CC2C3NC3C=C12       3.52209    1.631480    1.302040   1.2274   81.89 -0.2233  0.0158  0.2391   989.3764  0.151079 -364.792825 -364.786250 -364.785306 -364.823542  27.539 -1840.064093 -1851.937191 -1862.013103 -1716.717787
38023    gdb_38024              C1C=CC2C3OC3C=C12       3.55820    1.645620    1.309200   1.8412   77.69 -0.2371  0.0020  0.2392   968.1547  0.138322 -384.676927 -384.670444 -384.669500 -384.707623  26.776 -1779.607994 -1790.650270 -1800.133186 -1662.986074
38024    gdb_38025              C1C2C=C3CCC=C3C12       3.81547    1.468930    1.164540   0.1021   90.69 -0.1953 -0.0063  0.1889  1081.4646  0.162577 -348.769752 -348.762823 -348.761879 -348.800944  28.685 -1974.189750 -1986.729890 -1997.398798 -1844.764136
38025    gdb_38026              C1C2C=C3CCN=C3N12       3.84066    1.598250    1.236920   3.4369   81.49 -0.2216 -0.0313  0.1903  1000.4027  0.139404 -380.863879 -380.857250 -380.856306 -380.894858  26.700 -1736.046947 -1746.996979 -1756.479895 -1619.242421
38026    gdb_38027              C1C2N=C3OCC=C3C12       4.04639    1.586330    1.248260   3.6688   77.97 -0.2271 -0.0271  0.2000   977.0089  0.127586 -400.754009 -400.747717 -400.746772 -400.784494  25.814 -1679.373471 -1689.646421 -1698.535714 -1568.996521
38027    gdb_38028              C1CC2=CC3NC3C2=C1       3.87200    1.479880    1.168230   1.3571   86.81 -0.2036 -0.0128  0.1908  1059.4771  0.151104 -364.805723 -364.798921 -364.797977 -364.836856  27.885 -1848.157705 -1859.888358 -1869.964270 -1725.072442
38028    gdb_38029              C1CC2=CC3OC3C2=C1       3.90061    1.491590    1.173960   2.2729   82.15 -0.2158 -0.0256  0.1902  1037.0077  0.138349 -384.688856 -384.682152 -384.681208 -384.719954  27.136 -1787.093549 -1797.997145 -1807.480061 -1670.723887
38029    gdb_38030               C1C2C=C3CCCC3C12       3.41700    1.489870    1.193480   0.3291   87.42 -0.2153  0.0215  0.2368  1096.3933  0.186320 -349.965880 -349.958675 -349.957730 -349.997375  30.019 -2096.919215 -2111.063268 -2122.917540 -1954.312775
38030    gdb_38031               C1C2C=C3CCOC3C12       3.46777    1.584300    1.263390   1.2252   80.44 -0.2268  0.0106  0.2374  1025.2042  0.162382 -385.882939 -385.875907 -385.874962 -385.914496  28.371 -1908.539758 -1921.014637 -1931.682918 -1779.087161
38031    gdb_38032               C1C2C=C3COCC3C12       3.56730    1.505630    1.217160   1.6051   80.06 -0.2261  0.0093  0.2354  1041.6878  0.162508 -385.880529 -385.873594 -385.872650 -385.911787  28.310 -1907.027461 -1919.563209 -1930.232117 -1777.387240
38032    gdb_38033               C1C2C=C3COCC3N12       3.61212    1.568710    1.254280   1.7029   76.47 -0.2265 -0.0010  0.2255  1000.6926  0.150618 -401.913806 -401.907005 -401.906061 -401.944956  27.458 -1779.304907 -1791.035560 -1801.111472 -1655.974288
38033    gdb_38034               C1C2N=C3OCCC3C12       3.61373    1.590280    1.270610   3.7244   75.50 -0.2287  0.0214  0.2501   999.9747  0.151433 -401.953024 -401.946426 -401.945482 -401.983848  27.201 -1803.914555 -1815.772593 -1825.848505 -1680.379368
38034    gdb_38035               C1C2N=C3OCCN3C12       3.81205    1.637010    1.286300   4.1723   72.34 -0.2102  0.0491  0.2593   971.4445  0.139812 -418.004244 -417.997673 -417.996729 -418.035135  26.388 -1687.451395 -1698.437195 -1707.920111 -1570.335625
38035    gdb_38036               C1C2N=C3OCOC3C12       3.70645    1.668470    1.328330   2.3887   68.42 -0.2411  0.0040  0.2452   938.5627  0.127304 -437.869037 -437.862666 -437.861722 -437.899737  25.629 -1614.878724 -1625.101473 -1633.991393 -1504.380664
38036    gdb_38037               C1CC2=CC3NC3C2O1       3.34509    1.650840    1.331330   1.7452   76.80 -0.2283  0.0019  0.2302   981.0294  0.151008 -401.919153 -401.912323 -401.911379 -401.950434  27.525 -1782.660198 -1794.372653 -1804.448565 -1659.411782
38037    gdb_38038               C1CC2=CC3OC3C2O1       3.38641    1.659590    1.333920   2.4380   72.66 -0.2433 -0.0118  0.2316   962.1918  0.138172 -421.801899 -421.795139 -421.794195 -421.833205  26.801 -1721.353196 -1732.221024 -1741.703940 -1604.858033
38038    gdb_38039               C1CC2C3NC3C=C2C1       3.44182    1.520940    1.212330   1.1622   83.93 -0.2223  0.0154  0.2376  1066.9265  0.175015 -366.005302 -365.998229 -365.997285 -366.036751  29.154 -1973.052703 -1986.390407 -1997.652311 -1836.794772
38039    gdb_38040               C1CC2C3OC3C=C2C1       3.47365    1.534670    1.220340   1.8723   79.71 -0.2348  0.0021  0.2369  1044.2161  0.162242 -385.889427 -385.882443 -385.881499 -385.920853  28.408 -1912.611036 -1925.116036 -1935.784944 -1783.076236
38040    gdb_38041               C1OCC2=CC3NC3C12       3.60480    1.534130    1.233950   2.5813   76.55 -0.2294  0.0027  0.2321  1013.7600  0.151145 -401.919344 -401.912545 -401.911601 -401.950530  27.478 -1782.780052 -1794.511960 -1804.587872 -1659.472023
38041    gdb_38042               C1OCC2=CC3OC3C12       3.64364    1.546220    1.240660   1.9668   72.42 -0.2429 -0.0110  0.2319   992.0387  0.138342 -421.802766 -421.796054 -421.795110 -421.833936  26.732 -1721.897246 -1732.795195 -1742.278111 -1605.316742
38042    gdb_38043              C1C2C=CC11C=CCC21       3.55279    1.725270    1.483810   0.2695   83.91 -0.2179  0.0118  0.2296   936.7429  0.162517 -348.714249 -348.707943 -348.706999 -348.744331  28.035 -1939.361118 -1952.292196 -1962.961104 -1809.238969
38043    gdb_38044              C1C2C=CC11C=CCN21       3.62781    1.790930    1.538890   1.1804   80.41 -0.2021  0.0056  0.2077   901.9172  0.149969 -364.745409 -364.739159 -364.738215 -364.775431  27.571 -1810.310127 -1822.387165 -1832.463077 -1686.527701
38044    gdb_38045              C1C2C=CC11N=COC21       3.76030    1.840030    1.595650   1.4882   71.41 -0.2329 -0.0025  0.2304   846.3265  0.127364 -400.702552 -400.696720 -400.695776 -400.732323  25.232 -1647.083741 -1657.645345 -1666.535265 -1536.258749
38045    gdb_38046            C1C=CC23OC(C=C2)C13       3.36718    1.763970    1.679180   2.1769   76.45 -0.2319 -0.0010  0.2309   873.7100  0.137848 -384.606134 -384.599962 -384.599018 -384.636160  26.913 -1735.184749 -1746.422180 -1755.905096 -1618.142398
38046    gdb_38047              C1C2C=CC11CC=CC21       3.56101    1.740370    1.493790   0.3188   83.97 -0.2182  0.0144  0.2326   931.3196  0.162407 -348.717689 -348.711390 -348.710446 -348.747755  27.976 -1941.519749 -1954.455219 -1965.124127 -1811.387560
38047    gdb_38048              C1C2C=CC11OC=NC21       3.75004    1.841980    1.596290   1.4406   71.24 -0.2308 -0.0022  0.2286   846.3516  0.127328 -400.700616 -400.694793 -400.693849 -400.730374  25.232 -1645.868883 -1656.436135 -1665.326055 -1535.035734
38048    gdb_38049              C1C=CC2C3OC12C=C3       3.33764    1.785160    1.706010   1.9643   76.28 -0.2301  0.0011  0.2312   867.6506  0.137588 -384.606052 -384.599860 -384.598916 -384.636085  26.966 -1735.133294 -1746.358175 -1755.841091 -1618.095335
38049    gdb_38050               C1C2C=CC11CCCC21       3.34468    1.657710    1.415000   0.3420   85.50 -0.2186  0.0174  0.2359   997.3190  0.186362 -349.925704 -349.918868 -349.917924 -349.956518  29.641 -2071.708413 -2086.084017 -2097.938917 -1928.674639
38050    gdb_38051               C1C2C=CC11CCOC21       3.47861    1.719220    1.474530   1.4250   78.65 -0.2250  0.0104  0.2354   938.9110  0.162217 -385.849040 -385.842362 -385.841418 -385.879988  28.061 -1887.267830 -1899.964848 -1910.633756 -1757.433081
38051    gdb_38052               C1C2C=CC11COCC21       3.51572    1.675780    1.445860   1.5100   78.43 -0.2293  0.0063  0.2356   945.6415  0.162407 -385.842056 -385.835432 -385.834488 -385.872832  27.973 -1882.885308 -1895.616210 -1906.285118 -1752.942626
38052    gdb_38053               C1C2C=CC11OCCC21       3.44189    1.711480    1.466480   1.4274   78.40 -0.2217  0.0116  0.2333   944.9749  0.162097 -385.845732 -385.839066 -385.838122 -385.876843  28.187 -1885.192031 -1897.896578 -1908.565486 -1755.459565
38053    gdb_38054               C1C2C=CC11OCOC21       3.59972    1.780360    1.531840   0.7888   71.16 -0.2327  0.0016  0.2343   885.4362  0.137961 -421.769162 -421.762669 -421.761725 -421.800413  26.594 -1700.810434 -1711.845807 -1721.328723 -1584.280757
38054    gdb_38055             C1CC23NC(C=C2)C3O1       3.19082    1.750340    1.662120   1.1857   75.28 -0.2269  0.0019  0.2287   896.1130  0.150282 -401.857380 -401.850820 -401.849876 -401.888029  27.599 -1743.897084 -1755.778967 -1765.854879 -1620.252083
38055    gdb_38056             C1CC23OC(C=C2)C3O1       3.23745    1.765910    1.675870   1.2690   71.14 -0.2407 -0.0099  0.2309   876.8499  0.137408 -421.735944 -421.729436 -421.728492 -421.766588  27.087 -1679.965840 -1690.991800 -1700.474716 -1563.055266
38056    gdb_38057             C1CC2C3OC2(C1)C=C3       3.14825    1.703170    1.597090   1.9907   78.02 -0.2312 -0.0035  0.2277   932.4766  0.161647 -385.824072 -385.817334 -385.816390 -385.854956  28.602 -1871.600186 -1884.259552 -1894.928460 -1741.725276
38057    gdb_38058             C1OCC23OC(C=C2)C13       3.29204    1.727110    1.642560   1.5242   71.11 -0.2437 -0.0118  0.2320   880.3893  0.137776 -421.734995 -421.728555 -421.727610 -421.765556  26.906 -1679.370334 -1690.438965 -1699.921253 -1562.407676
38058    gdb_38059               C1C2C=CC1C=CC=C2       2.43187    2.136290    1.551040   0.1940   86.44 -0.2124 -0.0235  0.1889   931.8563  0.163664 -348.775366 -348.768700 -348.767755 -348.805903  28.396 -1977.712585 -1990.417760 -2001.086040 -1847.875953
38059    gdb_38060               O1C2C=CC1C=CC=C2       2.56508    2.192350    1.585160   1.5225   79.58 -0.2222 -0.0324  0.1898   885.8053  0.138997 -384.696716 -384.690265 -384.689321 -384.727119  27.090 -1792.025769 -1803.088126 -1812.571042 -1675.219989
38060    gdb_38061             C1C2C=CC3(CCC3)C12       3.32155    1.411370    1.243900   0.1900   87.75 -0.2226  0.0193  0.2419  1099.9607  0.184761 -349.941870 -349.934351 -349.933407 -349.973636  31.123 -2081.852724 -2095.799739 -2107.654639 -1939.416338
38061    gdb_38062             C1C2C=CC3(CCO3)C12       3.50622    1.436370    1.275780   1.6037   80.63 -0.2269  0.0056  0.2325  1051.4407  0.160818 -385.866711 -385.859297 -385.858353 -385.898889  29.521 -1898.356542 -1910.591713 -1921.260621 -1769.293628
38062    gdb_38063             C1C2C=CC3(COC3)C12       3.52601    1.371120    1.219290   1.9823   79.97 -0.2336  0.0092  0.2428  1070.9534  0.160995 -385.860639 -385.853241 -385.852296 -385.892938  29.267 -1894.546307 -1906.791518 -1917.459799 -1765.559322
38063    gdb_38064             C1C2C=CC3(COC3)N12       3.59440    1.434240    1.268310   2.6843   76.60 -0.2276 -0.0001  0.2275  1025.4814  0.149065 -401.899455 -401.892223 -401.891279 -401.931457  28.449 -1770.299525 -1781.759722 -1791.835634 -1647.503544
38064    gdb_38065               C1C2N1C=NC21COC1       3.77331    1.401320    1.265840   2.2911   72.13 -0.2492 -0.0108  0.2384  1012.0795  0.137860 -417.959682 -417.952597 -417.951652 -417.991616  27.293 -1659.488339 -1670.151599 -1679.633888 -1543.027061
38065    gdb_38066             C1CC2(C1)C=CC1NC21       3.37074    1.432050    1.255390   1.4246   84.21 -0.2290  0.0122  0.2412  1074.1590  0.173397 -365.980389 -365.973000 -365.972056 -366.012078  30.294 -1957.419572 -1970.558983 -1981.820887 -1821.312242
38066    gdb_38067             C1CC2(C1)C=CC1OC21       3.42686    1.438870    1.265350   1.8113   79.96 -0.2422 -0.0015  0.2407  1052.7199  0.160633 -385.863947 -385.856629 -385.855684 -385.895648  29.564 -1896.622107 -1908.917519 -1919.585799 -1767.259872
38067    gdb_38068             C1CC2(O1)C=CC1NC21       3.55018    1.445880    1.277970   1.0273   77.00 -0.2362 -0.0008  0.2354  1029.9574  0.149416 -401.905906 -401.898656 -401.897712 -401.937808  28.710 -1774.347586 -1785.796488 -1795.872400 -1651.488854
38068    gdb_38069             C1CC2(O1)C=CC1OC21       3.60011    1.454520    1.287730   0.7619   72.67 -0.2411 -0.0149  0.2262  1008.4693  0.136659 -421.787707 -421.780534 -421.779590 -421.819598  27.986 -1712.447588 -1723.056255 -1732.539171 -1596.319518
38069    gdb_38070               C1OCC11C=CC2NC12       3.55986    1.399580    1.234560   2.4312   76.44 -0.2384  0.0015  0.2399  1042.5108  0.149620 -401.898875 -401.891638 -401.890694 -401.930875  28.455 -1769.935570 -1781.392629 -1791.468542 -1647.138334
38070    gdb_38071               C1OCC11C=CC2OC12       3.61911    1.405190    1.243120   2.2766   72.26 -0.2506 -0.0127  0.2379  1021.6886  0.136839 -421.781367 -421.774205 -421.773261 -421.813358  27.726 -1708.469181 -1719.084751 -1728.567667 -1592.403861
38071    gdb_38072              C1C2C=CC3=CCCC123       3.15706    1.769710    1.295320   0.3227   89.86 -0.2039 -0.0177  0.1862  1002.8893  0.162457 -348.766031 -348.759215 -348.758271 -348.796851  28.759 -1971.854789 -1984.465837 -1995.134745 -1842.195742
38072    gdb_38073              C1C2C=CC3=CCOC123       3.23728    1.859880    1.337140   1.1600   82.73 -0.2123 -0.0280  0.1843   947.0140  0.137968 -384.678889 -384.672263 -384.671319 -384.709619  27.428 -1780.839167 -1791.791709 -1801.274625 -1664.238582
38073    gdb_38074              C1CC23NC2C=CC3=C1       3.23052    1.781130    1.298430   1.4826   85.77 -0.2189 -0.0309  0.1880   981.8967  0.151288 -364.809374 -364.802685 -364.801741 -364.840178  27.849 -1850.448740 -1862.250302 -1872.326214 -1727.157027
38074    gdb_38075              C1CC23OC2C=CC3=C1       3.28803    1.793590    1.301110   1.9705   81.76 -0.2252 -0.0352  0.1900   965.8022  0.138192 -384.688978 -384.682317 -384.681373 -384.719834  27.338 -1787.170105 -1798.100684 -1807.583600 -1670.648586
38075    gdb_38076              C1C2C=CC3C1C=CC23       3.39622    1.836640    1.804320   0.3084   82.36 -0.2239  0.0063  0.2302   864.1094  0.164250 -348.759859 -348.753995 -348.753050 -348.789506  26.684 -1967.981803 -1981.190240 -1991.858521 -1837.586688
38076    gdb_38077              O1C2C=CC3C1C=CC23       3.57209    1.892380    1.852930   1.2434   75.37 -0.2339 -0.0052  0.2288   819.2702  0.139784 -384.680730 -384.675038 -384.674094 -384.710275  25.459 -1781.994411 -1793.533046 -1803.015962 -1664.650228
38077    gdb_38078             C1C2C3OC4C=CC2C134       2.85483    1.710470    1.151670   1.6591   82.44 -0.2103 -0.0329  0.1774  1041.3139  0.137962 -384.667718 -384.660603 -384.659659 -384.699269  28.202 -1773.829264 -1784.474954 -1793.957870 -1657.743864
38078    gdb_38079             C1C2C=CC3C4CC23C14       2.45200    1.760110    1.528250   0.5027   88.94 -0.2098 -0.0312  0.1786   990.1641  0.161866 -348.745579 -348.738314 -348.737370 -348.776888  29.973 -1959.020975 -1971.350271 -1982.019179 -1829.668779
38079    gdb_38080             C1C2C=CC3C4CC23N14       2.77421    1.723820    1.152960   2.0248   86.06 -0.2186 -0.0316  0.1870  1062.1693  0.150313 -364.806244 -364.798968 -364.798024 -364.838157  28.687 -1848.484637 -1859.917851 -1869.993763 -1725.888831
38080    gdb_38081             C1C2C=CC3C4OC23C14       2.46203    1.792600    1.553340   2.7120   78.61 -0.2092 -0.0475  0.1617   943.4690  0.138274 -384.701605 -384.694550 -384.693605 -384.732940  28.209 -1795.093661 -1805.777002 -1815.259290 -1678.872719
38081    gdb_38082             C1C2C=CC3N4CC23C14       2.46907    1.820380    1.577200   2.1868   84.96 -0.2311 -0.0516  0.1795   955.3930  0.150113 -364.794690 -364.787559 -364.786615 -364.825922  28.992 -1841.234398 -1852.758601 -1862.834513 -1718.211258
38082    gdb_38083             N1C2C=CC3C4NC23C14       2.71726    1.816020    1.242470   1.6579   84.66 -0.1844 -0.0150  0.1694  1001.8789  0.139307 -380.797521 -380.790231 -380.789287 -380.829378  28.734 -1694.406704 -1704.941953 -1714.424869 -1578.153132
38083    gdb_38084             N1C2C=CC3C4OC23C14       2.95346    1.791150    1.177960   1.0033   80.28 -0.1933 -0.0208  0.1725  1002.8572  0.126957 -400.713370 -400.706524 -400.705580 -400.744561  27.388 -1653.872133 -1663.797443 -1672.687363 -1543.938204
38084    gdb_38085             O1C2C=CC3C4OC23C14       2.54529    1.827750    1.577980   1.7760   71.62 -0.2243 -0.0694  0.1548   902.7485  0.113900 -420.618369 -420.611572 -420.610628 -420.649499  26.752 -1606.529089 -1615.596594 -1623.893518 -1503.294446
38085    gdb_38086              C1C2C=CC3C=CC1C23       2.59027    2.313410    1.549120   0.1360   83.04 -0.2253  0.0072  0.2324   901.7616  0.163633 -348.765126 -348.758876 -348.757932 -348.795376  27.056 -1971.286893 -1984.253111 -1994.922020 -1841.270166
38086    gdb_38087              C1C2C=CC3C=CC1N23       2.67969    2.384400    1.571120   1.3968   79.65 -0.2076  0.0009  0.2085   874.4529  0.151798 -364.805594 -364.799452 -364.798508 -364.835765  26.259 -1848.076756 -1860.221565 -1870.297477 -1724.387829
38087    gdb_38088              C1C2N=CN3C=NC1C23       2.93727    2.378250    1.664760   0.9844   70.66 -0.2352 -0.0179  0.2173   809.9308  0.129102 -396.924745 -396.918927 -396.917983 -396.954741  24.150 -1625.636738 -1636.206500 -1645.096420 -1514.592745
38088    gdb_38089              O1C2C=CC3C=CC1C23       2.67142    2.398090    1.611100   1.8967   75.20 -0.2389 -0.0144  0.2245   850.1085  0.139703 -384.686581 -384.680596 -384.679652 -384.716640  25.485 -1785.665966 -1797.020741 -1806.503657 -1668.644322
38089    gdb_38090              C1C2C=CC3C=CC2C13       2.74229    2.166740    1.840450   0.0741   82.96 -0.2223  0.0064  0.2286   856.1305  0.163764 -348.746521 -348.740494 -348.739550 -348.776305  27.072 -1959.612088 -1972.718241 -1983.387149 -1829.302942
38090    gdb_38091              C1C2C=CC3C=CC2N13       2.80758    2.233130    1.899980   1.3804   79.28 -0.2037 -0.0014  0.2024   825.2638  0.151840 -364.776869 -364.770959 -364.770015 -364.806569  26.318 -1830.051560 -1842.341951 -1852.417863 -1706.067077
38091    gdb_38092              O1C2C=CC3C=CC2C13       2.82193    2.213820    1.865750   1.7695   75.18 -0.2281 -0.0077  0.2204   815.6353  0.139553 -384.666401 -384.660574 -384.659630 -384.696098  25.684 -1773.002834 -1784.456756 -1793.939672 -1655.754033
38092    gdb_38093              C1C2C=CC3C=CCC123       2.89345    1.910280    1.371800   0.2284   84.39 -0.2238  0.0163  0.2400   969.6126  0.162271 -348.763128 -348.756407 -348.755463 -348.793831  28.568 -1970.033130 -1982.703792 -1993.372700 -1840.300664
38093    gdb_38094              C1C2C=CC3N=COC123       3.01845    2.034590    1.437850   1.7049   72.55 -0.2319  0.0003  0.2322   889.2138  0.127168 -400.749807 -400.743552 -400.742608 -400.780173  25.879 -1676.736678 -1687.032846 -1695.922766 -1566.285054
38094    gdb_38095              C1C2N=CN3C=NCC123       3.32897    1.908980    1.393810   0.9221   73.88 -0.2305 -0.0063  0.2243   899.5573  0.128042 -396.930810 -396.924493 -396.923548 -396.961359  25.612 -1629.442580 -1639.699215 -1648.588507 -1518.745600
38095    gdb_38096              C1C=CC2C=CC3NC123       2.96284    1.919110    1.376500   1.4705   80.45 -0.2275  0.0036  0.2311   947.4888  0.151052 -364.805249 -364.798689 -364.797744 -364.835843  27.676 -1847.860265 -1859.742776 -1869.818060 -1724.436775
38096    gdb_38097              C1C=CC2C=CC3OC123       3.01315    1.926070    1.377580   1.8440   76.53 -0.2437 -0.0024  0.2413   931.7188  0.138057 -384.685416 -384.678921 -384.677977 -384.715987  27.115 -1784.934918 -1795.969664 -1805.452580 -1668.234559
38097    gdb_38098              C1N2C=NC3C=CCC123       3.02250    2.015190    1.433260   2.0076   76.32 -0.2431 -0.0011  0.2420   907.4354  0.139293 -380.864407 -380.857997 -380.857053 -380.894907  26.551 -1736.378271 -1747.465728 -1756.948644 -1619.273169
38098    gdb_38099             C1C2C=CC3CC(C3)C12       2.56723    1.919460    1.440400   0.3917   86.85 -0.2229  0.0213  0.2442   992.8711  0.186752 -349.939378 -349.932442 -349.931498 -349.970156  29.941 -2080.288971 -2094.601824 -2106.456724 -1937.232607
38099    gdb_38100             C1C2C=CC3CC(O3)C12       2.64216    2.026780    1.502570   1.6029   79.73 -0.2313  0.0050  0.2363   935.3266  0.162757 -385.868618 -385.861940 -385.860996 -385.899229  28.349 -1899.553202 -1912.250219 -1922.919127 -1769.506982
38100    gdb_38101               C1C2CC1C1NC1C=C2       2.58272    1.968930    1.461320   1.3367   83.24 -0.2306  0.0119  0.2426   965.4841  0.175399 -365.981363 -365.974553 -365.973608 -366.012080  29.084 -1958.030765 -1971.533504 -1982.794781 -1821.313497
38101    gdb_38102               C1C2CC1C1OC1C=C2       2.59913    1.994770    1.477590   1.8932   78.99 -0.2406 -0.0030  0.2376   942.9669  0.162671 -385.864829 -385.858098 -385.857154 -385.895534  28.342 -1897.175570 -1909.839329 -1920.508237 -1767.188336
38102    gdb_38103               C1C2OC1C1NC1C=C2       2.67318    2.023760    1.505700   1.3076   75.63 -0.2362 -0.0034  0.2327   916.4193  0.151362 -401.903875 -401.897310 -401.896366 -401.934449  27.558 -1773.073115 -1784.951861 -1795.027773 -1649.381051
38103    gdb_38104               C1C2OC1C1OC1C=C2       2.68749    2.051390    1.523250   0.6828   71.46 -0.2468 -0.0189  0.2279   894.3409  0.138588 -421.785776 -421.779290 -421.778346 -421.816333  26.829 -1711.235868 -1722.275634 -1731.758550 -1594.270701
38104    gdb_38105              C1C2C=CC11NC1C=C2       2.60340    2.242110    1.652460   1.6195   80.35 -0.2072  0.0050  0.2123   871.5713  0.151236 -364.757139 -364.750835 -364.749891 -364.787197  27.646 -1817.670807 -1829.713960 -1839.789872 -1693.910972
38105    gdb_38106              C1C2C=CC11OC1C=C2       2.60146    2.276050    1.657130   2.2710   75.78 -0.2249 -0.0078  0.2171   853.6731  0.138384 -384.634959 -384.628756 -384.627812 -384.664965  26.982 -1753.272696 -1764.490675 -1773.973591 -1636.217795
38106    gdb_38107              C1C2C=CC3CC12C=C3       2.59551    2.198460    1.641120   0.1470   84.27 -0.2065  0.0140  0.2206   894.8050  0.162817 -348.723041 -348.716610 -348.715666 -348.753179  28.368 -1944.878177 -1957.730816 -1968.399724 -1814.791169
38107    gdb_38108              C1C2C=CC3OC12C=C3       2.68056    2.299740    1.695860   1.5417   77.03 -0.2082  0.0042  0.2124   847.8182  0.138076 -384.645762 -384.639486 -384.638542 -384.675815  27.245 -1760.051676 -1771.223846 -1780.706762 -1643.026267
38108    gdb_38109              C1C2C=CC3CC=C1C23       2.70286    2.236650    1.574480   0.4134   84.94 -0.2203  0.0140  0.2343   898.8190  0.163008 -348.745384 -348.739074 -348.738129 -348.775561  27.414 -1958.898610 -1971.827178 -1982.495459 -1828.836075
38109    gdb_38110              C1N=C2NC3C=CC1C23       2.78638    2.340900    1.642810   3.2196   76.26 -0.2334 -0.0082  0.2252   841.9669  0.139779 -380.835749 -380.829688 -380.828744 -380.865758  25.992 -1718.395118 -1729.701576 -1739.184492 -1600.981909
38110    gdb_38111              C1N=C2OC3C=CC1C23       2.82782    2.369890    1.672440   3.7357   71.50 -0.2412 -0.0186  0.2225   818.7558  0.127724 -400.722085 -400.716208 -400.715264 -400.751978  24.919 -1659.340874 -1669.874240 -1678.764160 -1548.592438
38111    gdb_38112              C1C2C=CC3CC=CC123       2.93270    1.877040    1.350130   0.0478   85.80 -0.2116  0.0142  0.2258   978.3734  0.162373 -348.764100 -348.757344 -348.756400 -348.794873  28.641 -1970.643069 -1983.291768 -1993.960676 -1840.954529
38112    gdb_38113              C1C2C=CC3OC=NC123       3.03650    2.019130    1.438560   1.5948   73.29 -0.2260 -0.0072  0.2188   889.5295  0.127322 -400.754478 -400.748233 -400.747289 -400.784841  25.825 -1679.667773 -1689.970216 -1698.860136 -1569.214266
38113    gdb_38114              C1C=CC23NC2C=CC13       3.00658    1.888560    1.354320   1.6776   81.51 -0.2182  0.0019  0.2201   955.5293  0.151137 -364.806168 -364.799578 -364.798634 -364.836819  27.731 -1848.436946 -1860.300631 -1870.376543 -1725.049224
38114    gdb_38115              C1C=CC23OC2C=CC13       3.06112    1.892460    1.354130   2.0611   77.55 -0.2282 -0.0051  0.2231   940.3476  0.138188 -384.686525 -384.680020 -384.679075 -384.717131  27.130 -1785.630825 -1796.659296 -1806.141584 -1668.952429
38115    gdb_38116              C1N2C=NC3CC=CC123       3.05808    1.976910    1.413130   1.7993   77.35 -0.2387 -0.0043  0.2343   915.7178  0.139277 -380.864055 -380.857595 -380.856651 -380.894644  26.655 -1736.157388 -1747.213469 -1756.696385 -1619.108134
38116    gdb_38117               C1C2C=CC3CC12CO3       2.49498    2.206970    1.597780   1.6233   79.31 -0.2334  0.0041  0.2375   904.0414  0.162881 -385.861199 -385.854695 -385.853751 -385.891538  28.140 -1894.897712 -1907.703916 -1918.372824 -1764.680810
38117    gdb_38118               C1C2C=CC3CCC12C3       2.39379    2.163470    1.554490   0.2687   86.56 -0.2257  0.0181  0.2438   953.1885  0.186972 -349.946557 -349.939798 -349.938854 -349.977071  29.667 -2084.793858 -2099.217780 -2111.072680 -1941.571832
38118    gdb_38119               C1C2C=CC3CCC12O3       2.47118    2.258710    1.592700   1.4103   79.26 -0.2178  0.0099  0.2278   908.1438  0.162501 -385.872682 -385.866074 -385.865130 -385.903160  28.433 -1902.103398 -1914.844341 -1925.513249 -1771.973719
38119    gdb_38120               C1C2C=CC3COC12C3       2.43650    2.274970    1.602200   1.3024   79.25 -0.2234  0.0090  0.2324   901.7960  0.162604 -385.859819 -385.853271 -385.852326 -385.890197  28.343 -1894.031750 -1906.810343 -1917.478624 -1763.839320
38120    gdb_38121               C1C2C=CC3OCC12O3       2.58747    2.299490    1.637300   1.5814   71.85 -0.2296 -0.0036  0.2261   859.4470  0.138443 -421.790381 -421.784054 -421.783109 -421.820637  26.839 -1714.125547 -1725.265087 -1734.747375 -1596.971499
38121    gdb_38122               C1CC23CC1C=CC2N3       2.40029    2.204660    1.566610   1.8489   82.36 -0.2259  0.0043  0.2302   928.6313  0.175542 -365.982944 -365.976319 -365.975375 -366.013371  28.909 -1959.022857 -1972.641685 -1983.903589 -1822.123611
38122    gdb_38123               C1CC23CC1C=CC2O3       2.40728    2.233230    1.576780   2.4094   78.30 -0.2459 -0.0035  0.2424   910.0061  0.162809 -385.862323 -385.855821 -385.854877 -385.892665  28.200 -1895.603033 -1908.410491 -1919.079399 -1765.388012
38123    gdb_38124               C1OC2CC11NC1C=C2       2.50208    2.247150    1.610590   1.9672   75.27 -0.2359 -0.0099  0.2261   879.9944  0.151465 -401.895320 -401.888964 -401.888020 -401.925548  27.378 -1767.704776 -1779.714670 -1789.790582 -1643.795594
38124    gdb_38125               C1OC2CC11OC1C=C2       2.50968    2.273740    1.621810   1.2172   71.27 -0.2515 -0.0183  0.2332   861.6527  0.138546 -421.772991 -421.766723 -421.765779 -421.803175  26.751 -1703.213166 -1714.389729 -1723.872645 -1586.013937
38125    gdb_38126               C1C2C=CC3CCC2C13       2.65451    1.997210    1.774320   0.2090   85.04 -0.2283  0.0200  0.2482   914.1138  0.187801 -349.962440 -349.956073 -349.955128 -349.992585  28.422 -2094.760584 -2109.430489 -2121.284762 -1951.307006
38126    gdb_38127               C1C2C=CC3COC2C13       2.72242    2.083880    1.825400   1.3921   77.90 -0.2245  0.0158  0.2403   864.7550  0.163734 -385.884005 -385.877873 -385.876929 -385.914017  26.877 -1909.208683 -1922.248320 -1932.917228 -1778.786585
38127    gdb_38128               C1C2C=CC3OCC2C13       2.75635    2.050420    1.810500   1.5998   77.60 -0.2358  0.0070  0.2429   866.2223  0.163948 -385.882447 -385.876336 -385.875391 -385.912442  26.825 -1908.231024 -1921.283838 -1931.952119 -1777.798258
38128    gdb_38129               C1CC2C=CC3OC2C13       2.72292    2.039950    1.804850   1.8460   77.13 -0.2308  0.0037  0.2344   871.6340  0.163597 -385.882224 -385.876048 -385.875104 -385.912293  27.054 -1908.091089 -1921.103116 -1931.772024 -1777.704759
38129    gdb_38130               C1OC2C3OC2C1C=C3       2.79083    2.128280    1.854870   1.2024   70.23 -0.2389 -0.0015  0.2374   823.5166  0.139446 -421.802216 -421.796271 -421.795327 -421.832160  25.511 -1721.552116 -1732.931364 -1742.414280 -1604.202286
38130    gdb_38131               C1OC2C=CC3OC2C13       2.82641    2.096800    1.843160   1.3020   69.84 -0.2315 -0.0085  0.2230   824.0312  0.139740 -421.800218 -421.794306 -421.793362 -421.830124  25.444 -1720.298353 -1731.698309 -1741.181225 -1602.924677
38131    gdb_38132               C1C2C3OCC3N=CN12       2.95911    1.925140    1.434530   1.2331   72.78 -0.2417  0.0045  0.2462   914.7435  0.139233 -417.963863 -417.957232 -417.956288 -417.994894  26.429 -1662.111954 -1673.060103 -1682.543019 -1545.084035
38132    gdb_38133               C1C2C=CC3CCC3C12       2.66359    1.811340    1.335910   0.3371   86.62 -0.2210  0.0247  0.2457  1028.8026  0.186263 -349.946231 -349.939018 -349.938074 -349.977634  30.203 -2084.589291 -2098.728323 -2110.583223 -1941.925119
38133    gdb_38134               C1C2C=CC3COC3C12       2.75604    1.863240    1.350740   1.4806   79.87 -0.2304  0.0177  0.2481   983.7645  0.162477 -385.870584 -385.863578 -385.862633 -385.902152  28.392 -1900.786884 -1913.278079 -1923.946359 -1771.341190
38134    gdb_38135               C1C2C=CC3OCC3C12       2.74585    1.881280    1.385010   2.0258   79.34 -0.2341  0.0048  0.2389   971.2644  0.162521 -385.868270 -385.861331 -385.860386 -385.899558  28.403 -1899.334829 -1911.868066 -1922.536346 -1769.713432
38135    gdb_38136               C1C2C=CC3OCC3N12       2.79229    1.982100    1.440130   0.9891   76.31 -0.2261 -0.0057  0.2205   928.7935  0.150652 -401.902848 -401.896122 -401.895178 -401.933787  27.511 -1772.428663 -1784.206380 -1794.282292 -1648.965640
38136    gdb_38137               C1CC2C3NC3C=CC12       2.69221    1.877540    1.379650   1.3983   83.31 -0.2257  0.0154  0.2411   992.4827  0.174950 -365.989214 -365.982167 -365.981223 -366.020453  29.329 -1962.957339 -1976.311358 -1987.573262 -1826.567630
38137    gdb_38138               C1CC2C3OC3C=CC12       2.73638    1.908260    1.405640   1.7059   79.33 -0.2370  0.0002  0.2372   965.7674  0.162191 -385.874076 -385.867141 -385.866197 -385.905207  28.569 -1902.978146 -1915.513893 -1926.182801 -1773.258230
38138    gdb_38139               C1OC2C3NC3C=CC12       2.77269    1.919200    1.394570   2.2207   75.91 -0.2319  0.0058  0.2377   947.8011  0.151163 -401.909100 -401.902333 -401.901389 -401.940167  27.561 -1776.351850 -1788.103838 -1798.179750 -1652.969148
38139    gdb_38140               C1OC2C3OC3C=CC12       2.81632    1.948000    1.416670   2.8484   71.95 -0.2439 -0.0103  0.2336   923.2036  0.138367 -421.792361 -421.785670 -421.784726 -421.823431  26.804 -1715.368015 -1726.279142 -1735.762058 -1598.724760
38140    gdb_38141               C1OC2C=CC3NC3C12       2.83422    1.839010    1.345960   3.2171   75.79 -0.2367  0.0022  0.2389   966.8644  0.151158 -401.907933 -401.901066 -401.900122 -401.939464  27.569 -1775.619547 -1787.308784 -1797.384696 -1652.528009
38141    gdb_38142               C1OC2C=CC3OC3C12       2.84609    1.882000    1.370190   2.6212   71.75 -0.2458 -0.0138  0.2320   940.4834  0.138340 -421.791536 -421.784739 -421.783794 -421.823090  26.835 -1714.850320 -1725.694931 -1735.177219 -1598.510779
38142    gdb_38143               C1C2C=CC3CCCC123       2.85584    1.764090    1.280570   0.3380   86.65 -0.2230  0.0241  0.2471  1042.7961  0.186217 -349.971261 -349.964120 -349.963175 -350.002506  30.135 -2100.295841 -2114.480054 -2126.334327 -1957.532523
38143    gdb_38144               C1C2C=CC3CCOC123       2.77145    1.919650    1.395450   1.1764   79.25 -0.2163  0.0158  0.2321   966.3950  0.162233 -385.889597 -385.882693 -385.881749 -385.920672  28.643 -1912.717713 -1925.272913 -1935.941821 -1782.962657
38144    gdb_38145               C1C2C=CC3COCC123       2.95299    1.792720    1.306170   1.4147   79.28 -0.2324  0.0139  0.2463   990.4635  0.162306 -385.887764 -385.880805 -385.879861 -385.918991  28.491 -1911.567489 -1924.088176 -1934.757084 -1781.907814
38145    gdb_38146               C1C2C=CC3OCCC123       2.79344    1.895870    1.395210   1.6971   79.26 -0.2349  0.0108  0.2458   966.2184  0.162319 -385.891282 -385.884386 -385.883441 -385.922331  28.512 -1913.775066 -1926.335286 -1937.003566 -1784.003694
38146    gdb_38147               C1C2C=CC3OCOC123       2.86504    1.986380    1.434030   1.4321   71.94 -0.2318  0.0004  0.2322   913.9750  0.138222 -421.812294 -421.805650 -421.804706 -421.843153  27.024 -1727.876152 -1738.816771 -1748.299687 -1611.100492
38147    gdb_38148               C1CC23NC2C=CC3O1       2.85283    1.901810    1.391570   0.6987   75.29 -0.2345 -0.0044  0.2301   946.9079  0.151021 -401.931559 -401.924778 -401.923834 -401.962597  27.661 -1790.445074 -1802.188278 -1812.264190 -1667.044174
38148    gdb_38149               C1CC23OC2C=CC3O1       3.02517    1.859550    1.330050   1.0231   71.68 -0.2516 -0.0106  0.2410   949.4380  0.137975 -421.810996 -421.804252 -421.803308 -421.842112  27.106 -1727.061645 -1737.939514 -1747.422430 -1610.447255
38149    gdb_38150               C1CC2C=CC3NC23C1       2.90550    1.780030    1.285400   1.6850   82.82 -0.2209  0.0162  0.2371  1021.0734  0.174709 -366.010222 -366.003170 -366.002226 -366.041472  29.416 -1976.140048 -1989.490929 -2000.752833 -1839.757242
38150    gdb_38151               C1CC2C=CC3OC23C1       2.96214    1.783550    1.288500   1.9716   78.69 -0.2436  0.0027  0.2463  1003.5766  0.161950 -385.894957 -385.887994 -385.887050 -385.926166  28.734 -1916.081161 -1928.599338 -1939.268246 -1786.410191
38151    gdb_38152               C1N2C=NC3COCC123       3.07810    1.884130    1.362200   1.8262   71.28 -0.2520 -0.0063  0.2457   928.5204  0.139270 -417.987259 -417.980626 -417.979682 -418.018225  26.495 -1676.793154 -1687.740049 -1697.222965 -1559.724448
38152    gdb_38153               C1OCC23NC2C=CC13       3.02401    1.801820    1.312600   2.1277   75.48 -0.2390 -0.0015  0.2375   967.5580  0.151134 -401.929876 -401.923095 -401.922150 -401.960947  27.581 -1789.388977 -1801.132180 -1811.207465 -1666.008785
38153    gdb_38154               C1OCC23OC2C=CC13       3.07409    1.806580    1.312750   1.8834   71.55 -0.2474 -0.0086  0.2388   952.3904  0.138078 -421.808979 -421.802251 -421.801307 -421.840038  27.049 -1725.795960 -1736.683868 -1746.166784 -1609.145802
38154    gdb_38155               C1C2C=CC=CC=CC12       2.26367    1.940220    1.316040   0.4877   89.09 -0.1998 -0.0332  0.1666  1027.4627  0.161989 -348.742637 -348.735187 -348.734243 -348.774126  30.394 -1957.174843 -1969.388051 -1980.056959 -1827.935600
38155    gdb_38156               N1C2C=CC=CC=CC12       2.31194    1.991470    1.355080   1.5403   85.24 -0.2079 -0.0432  0.1647   989.6703  0.150687 -364.786213 -364.778969 -364.778025 -364.817460  29.423 -1835.915004 -1847.368298 -1857.444210 -1712.901277
38156    gdb_38157               O1C2C=CC=CC=CC12       2.32554    2.054050    1.377280   1.5133   81.72 -0.2118 -0.0411  0.1707   966.7460  0.137382 -384.668508 -384.661314 -384.660370 -384.699760  28.805 -1774.324996 -1784.921113 -1794.404029 -1658.051970
38157    gdb_38158               C1C2C=CCC3CC12C3       2.40731    2.094070    1.414670   0.3734   87.71 -0.2340  0.0193  0.2533   991.2455  0.185718 -349.920628 -349.913543 -349.912599 -349.951516  30.479 -2068.523178 -2082.742532 -2094.597432 -1925.535839
38158    gdb_38159               C1C2C=CCC3CC12O3       2.47450    2.162730    1.457050   1.4970   79.97 -0.2180  0.0114  0.2293   941.7969  0.161275 -385.836820 -385.829923 -385.828979 -385.867559  29.312 -1879.599671 -1892.159263 -1902.828171 -1749.633771
38159    gdb_38160               C1C2CC11NC1C=CC2       2.41126    2.145360    1.434890   1.7889   83.71 -0.2360  0.0135  0.2496   963.1669  0.174289 -365.960245 -365.953325 -365.952381 -365.991003  29.696 -1944.779030 -1958.212743 -1969.474647 -1808.087490
38160    gdb_38161               C1C2CC11OC1C=CC2       2.41381    2.176580    1.446280   2.5191   79.31 -0.2502  0.0041  0.2543   942.5813  0.161456 -385.841396 -385.834571 -385.833627 -385.872101  29.039 -1882.471152 -1895.075925 -1905.744833 -1752.483917
38161    gdb_38162               C1C2N=COC3CC12C3       2.55497    2.232380    1.512730   2.0884   76.13 -0.2270  0.0096  0.2366   900.2429  0.150251 -401.899670 -401.893077 -401.892133 -401.930138  27.907 -1770.434440 -1782.295615 -1792.371527 -1646.675860
38162    gdb_38163               C1N2CC11OC1C=CC2       2.48327    2.215060    1.470110   1.9062   76.10 -0.2268 -0.0051  0.2217   913.2131  0.149737 -401.864626 -401.857942 -401.856998 -401.895202  28.248 -1748.444014 -1760.248086 -1770.323998 -1624.753205
38163    gdb_38164               C1C2C=CCC3CCC123       2.54233    1.860870    1.251560   0.3120   87.33 -0.2247  0.0244  0.2491  1059.5386  0.185213 -349.946276 -349.938703 -349.937758 -349.978669  30.906 -2084.617528 -2098.530658 -2110.384931 -1942.574591
38164    gdb_38165               C1C2C=CCC3COC123       2.60612    1.921380    1.283360   1.6168   80.05 -0.2226  0.0171  0.2397  1006.8216  0.161282 -385.866789 -385.859501 -385.858557 -385.898731  29.332 -1898.405488 -1910.719724 -1921.388632 -1769.194482
38165    gdb_38166               C1C2C=CCC3OCC123       2.58404    1.922500    1.275710   1.5994   80.12 -0.2330  0.0157  0.2486  1008.3258  0.161525 -385.867826 -385.860609 -385.859665 -385.899452  29.157 -1899.056215 -1911.415004 -1922.083912 -1769.646916
38166    gdb_38167               C1C2N=COC3CCC123       2.62246    2.006420    1.371890   2.1579   76.09 -0.2308  0.0242  0.2551   957.0733  0.150308 -401.935731 -401.928770 -401.927825 -401.967010  28.129 -1793.063042 -1804.693294 -1814.768578 -1669.813372
38167    gdb_38168               C1C2N=COC3CNC123       2.67304    2.029450    1.377120   1.3239   72.33 -0.2144  0.0194  0.2338   932.7504  0.138942 -417.971241 -417.964425 -417.963481 -418.002348  27.435 -1666.741715 -1677.573775 -1687.056691 -1549.761487
38168    gdb_38169               C1C2N=COC3COC123       2.71752    2.045900    1.376840   1.6385   68.68 -0.2235  0.0137  0.2372   914.7261  0.126141 -437.849634 -437.842914 -437.841970 -437.880734  26.639 -1602.703167 -1612.706915 -1621.596835 -1492.456110
38169    gdb_38170               C1CC23NC2C=CCC13       2.52666    1.891600    1.296430   1.8892   83.69 -0.2232  0.0118  0.2350  1026.9634  0.174186 -365.991166 -365.983829 -365.982885 -366.022975  29.973 -1964.182236 -1977.354278 -1988.616182 -1828.150208
38170    gdb_38171               C1CC23OC2C=CCC13       2.57336    1.897580    1.299750   2.1171   79.73 -0.2420  0.0040  0.2460  1010.3224  0.161344 -385.874343 -385.867111 -385.866167 -385.906032  29.334 -1903.145691 -1915.495068 -1926.163976 -1773.775925
38171    gdb_38172               C1N2C=NCC3OCC123       2.72263    2.017650    1.333360   2.4719   72.54 -0.2363  0.0025  0.2388   941.0427  0.138458 -417.962436 -417.955584 -417.954640 -417.993667  27.158 -1661.216498 -1672.025968 -1681.508884 -1544.314082
38172    gdb_38173               C1OC2CC=CC3NC123       2.64303    1.932470    1.280880   1.8320   76.25 -0.2360 -0.0004  0.2356   985.3988  0.150278 -401.910677 -401.903638 -401.902693 -401.942106  28.297 -1777.341431 -1788.922737 -1798.998022 -1654.185888
38173    gdb_38174               C1OC2CC=CC3OC123       2.67899    1.942010    1.286590   1.6791   72.34 -0.2483 -0.0079  0.2404   968.7933  0.137364 -421.791778 -421.784810 -421.783866 -421.823187  27.709 -1715.002177 -1725.739484 -1735.222400 -1598.571647
38174    gdb_38175                C1C2C=CCCC=CC12       2.99155    1.547760    1.216930   0.2025   90.19 -0.2120  0.0052  0.2172  1085.6933  0.184690 -349.899784 -349.892070 -349.891125 -349.931323  32.277 -2055.443380 -2069.268031 -2081.122303 -1912.864550
38175    gdb_38176                C1C2C=CCOC=NC12       2.88737    1.647650    1.194010   1.3591   82.00 -0.2160 -0.0092  0.2068  1039.9889  0.149033 -401.892989 -401.885485 -401.884540 -401.924650  30.059 -1766.242052 -1777.531567 -1787.606851 -1643.232090
38176    gdb_38177                C1CC=CC2NC2C=C1       3.02980    1.583760    1.236160   1.2139   86.76 -0.2114  0.0056  0.2170  1055.4483  0.173160 -365.941571 -365.933968 -365.933024 -365.973104  31.387 -1933.060927 -1946.066051 -1957.327955 -1796.855706
38177    gdb_38178                C1CC=CC2OC2C=C1       3.05735    1.602070    1.246230   1.7282   82.53 -0.2199 -0.0039  0.2160  1032.4021  0.160204 -385.823184 -385.815646 -385.814702 -385.854739  30.633 -1871.042958 -1883.200317 -1893.869225 -1741.589106
38178    gdb_38179              C1C2CC(C12)C1CCC1       4.42471    0.949120    0.849430   0.2548   89.93 -0.2497  0.0884  0.3382  1442.8673  0.207559 -351.115616 -351.107298 -351.106353 -351.148917  32.914 -2190.537283 -2205.760023 -2218.800288 -2035.693162
38179    gdb_38180              C1C2CC(C12)C1CCO1       4.45704    1.002850    0.894330   1.5119   82.69 -0.2397  0.0859  0.3256  1353.8729  0.183698 -387.039176 -387.030987 -387.030042 -387.072826  31.209 -2006.237262 -2019.763218 -2031.617491 -1864.727080
38180    gdb_38181              C1C2CC(C12)C1COC1       4.47594    0.963230    0.866370   2.0274   82.02 -0.2421  0.0801  0.3222  1374.1748  0.183751 -387.033522 -387.025295 -387.024351 -387.067536  31.073 -2002.689326 -2016.191437 -2028.046337 -1861.407557
38181    gdb_38182              C1C2CC(C3CCO3)N12       3.80231    1.196930    1.126050   2.3086   77.90 -0.2265  0.0781  0.3046  1162.2863  0.172491 -403.076665 -403.068770 -403.067826 -403.109651  30.205 -1881.157775 -1893.979039 -1905.240943 -1745.608301
38182    gdb_38183              C1C2OC(C12)C1CCC1       4.51911    1.039360    1.013770   1.5554   82.20 -0.2324  0.0850  0.3174  1275.0362  0.183521 -387.034717 -387.026727 -387.025783 -387.067546  31.376 -2003.439199 -2017.090030 -2028.944930 -1861.413832
38183    gdb_38184              C1C2OC(C12)C1CCO1       4.73490    1.033510    0.924640   0.2476   75.35 -0.2325  0.0655  0.2980  1288.4249  0.159574 -422.956087 -422.948151 -422.947207 -422.989536  29.768 -1817.764934 -1829.671917 -1840.340825 -1689.243560
38184    gdb_38185              C1C2OC(C12)C1COC1       4.57353    1.061100    1.047560   2.9702   74.46 -0.2403  0.0766  0.3168  1205.7727  0.159699 -422.951440 -422.943603 -422.942659 -422.984507  29.576 -1814.848899 -1826.818006 -1837.486914 -1686.087818
38185    gdb_38186              C1CC(C1)C1CC2OC12       4.10807    1.015360    0.913640   1.6964   82.26 -0.2487  0.0844  0.3331  1339.2037  0.183421 -387.038222 -387.030128 -387.029184 -387.071474  31.424 -2005.638618 -2019.224188 -2031.079088 -1863.878688
38186    gdb_38187              C1CC(O1)C1CC2NC12       4.20136    1.056920    0.946100   1.7997   78.99 -0.2223  0.0796  0.3019  1286.4647  0.172461 -403.077029 -403.069013 -403.068069 -403.110472  30.454 -1881.386189 -1894.131524 -1905.393428 -1746.123486
38187    gdb_38188              C1CC(O1)C1CC2OC12       4.26026    1.063130    0.951320   2.6371   75.00 -0.2388  0.0730  0.3118  1261.9470  0.159609 -422.960989 -422.953057 -422.952113 -422.994424  29.710 -1820.840983 -1832.750476 -1843.419384 -1692.310824
38188    gdb_38189                C1OCC1C1CC2OC12       4.29615    1.021000    0.920690   2.0909   74.43 -0.2435  0.0736  0.3170  1279.4890  0.159615 -422.956026 -422.948035 -422.947091 -422.989967  29.569 -1817.726656 -1829.599126 -1840.268034 -1689.514017
38189    gdb_38190          C12CC34CC(O3)C4(C1)C2       3.21358    1.815650    1.796760   1.9146   78.99 -0.2298  0.0918  0.3216   876.6124  0.161736 -385.776711 -385.770534 -385.769590 -385.806657  27.641 -1841.880732 -1854.892131 -1865.561039 -1711.417218
38190    gdb_38191          C12CC34CC(C3)C4(C1)C2       3.12704    1.787360    1.764680   0.2649   86.45 -0.2557  0.0962  0.3519   917.4075  0.186657 -349.864991 -349.858775 -349.857831 -349.894911  28.500 -2033.610459 -2048.375119 -2060.230019 -1890.015692
38191    gdb_38192          C12OC34CC(C3)C4(C1)C2       3.22938    1.843010    1.841470   1.4332   78.74 -0.2442  0.0877  0.3320   867.0798  0.162540 -385.779898 -385.773938 -385.772993 -385.809649  27.110 -1843.880603 -1857.028172 -1867.696452 -1713.294725
38192    gdb_38193            C1C2CC11N3CC1(C3)O2       3.29714    1.859620    1.852370   1.0638   75.17 -0.2356  0.0694  0.3050   845.5677  0.150670 -401.799311 -401.793383 -401.792439 -401.829062  26.553 -1707.458264 -1719.736733 -1729.812645 -1583.249760
38193    gdb_38194          C12CC34CC(C3)C4(C1)O2       3.21170    1.849360    1.818690   1.6585   78.82 -0.2333  0.0945  0.3277   870.6002  0.162220 -385.786007 -385.779915 -385.778971 -385.815882  27.333 -1847.714056 -1860.778793 -1871.447701 -1717.205989
38194    gdb_38195            C1C2CC34CC(O3)C14O2       3.29584    1.864480    1.843400   0.9251   71.51 -0.2312  0.0648  0.2961   833.2052  0.137190 -421.691371 -421.685289 -421.684345 -421.721303  26.561 -1651.995881 -1663.289161 -1672.772077 -1534.638520
38195    gdb_38196             C1C2CC11C=CC3C1N23       2.71212    1.995890    1.449070   1.1450   85.71 -0.2215 -0.0484  0.1731   935.8008  0.149924 -364.765604 -364.758770 -364.757825 -364.796279  28.607 -1822.982671 -1834.693244 -1844.768528 -1699.610009
38196    gdb_38197             C1C2CC11C=CC3C2C13       2.68746    1.921050    1.393710   0.6806   90.25 -0.2102 -0.0320  0.1782   974.7074  0.162039 -348.721848 -348.714906 -348.713962 -348.752603  29.374 -1944.129559 -1956.661541 -1967.330449 -1814.429723
38197    gdb_38198             C1C2CC11C=CC3C2N13       3.29949    2.145160    1.770050   1.3617   80.74 -0.1990 -0.0112  0.1879   827.8088  0.149999 -364.663847 -364.657963 -364.657019 -364.693436  26.812 -1759.129238 -1771.435944 -1781.511856 -1635.075101
38198    gdb_38199             C1C2OC11C=CC3C2C13       2.75356    1.987450    1.428250   1.8601   82.35 -0.2063 -0.0500  0.1564   924.9984  0.137728 -384.636607 -384.629852 -384.628908 -384.667266  28.101 -1754.306831 -1765.178424 -1774.661340 -1637.661693
38199    gdb_38200               C1C2CC11C=CCC1C2       3.17050    1.734840    1.410740   0.1309   86.92 -0.2313  0.0198  0.2511   991.0836  0.186984 -349.949022 -349.942423 -349.941479 -349.979483  29.065 -2086.340668 -2100.864991 -2112.719892 -1943.085384
38200    gdb_38201               C1C2CC11C=CCC1O2       3.26818    1.797770    1.463500   1.5197   79.59 -0.2336  0.0100  0.2436   936.7367  0.162656 -385.865133 -385.858763 -385.857819 -385.895421  27.764 -1897.366333 -1910.256623 -1920.925531 -1767.117427
38201    gdb_38202               C1C2CC11N=COC1C2       3.31742    1.852200    1.507940   1.7632   74.59 -0.2463  0.0108  0.2571   901.0068  0.151926 -401.935322 -401.929189 -401.928245 -401.965481  26.300 -1792.806391 -1804.956220 -1815.032132 -1668.853910
38202    gdb_38203               C1C2CC11N=COC1O2       3.42777    1.926920    1.570430   1.1660   67.21 -0.2549  0.0004  0.2553   847.6292  0.127444 -437.852040 -437.846121 -437.845177 -437.882043  25.012 -1604.212953 -1614.719336 -1623.609256 -1493.277520
38203    gdb_38204               C1C2CC3CC=CC13O2       3.25379    1.778620    1.441650   1.8972   79.27 -0.2332  0.0060  0.2392   946.0005  0.162579 -385.866025 -385.859578 -385.858634 -385.896420  27.895 -1897.926071 -1910.768043 -1921.436951 -1767.744309
38204    gdb_38205               C1N2CC11N=COC1C2       3.47292    1.847960    1.518330   1.0660   70.71 -0.2400  0.0025  0.2425   877.2630  0.140340 -417.958833 -417.952827 -417.951883 -417.988921  25.435 -1658.955583 -1670.295926 -1679.778842 -1541.335924
38205    gdb_38206               C1C2CC11C=CCCC21       3.12607    1.631810    1.323840   0.3663   88.66 -0.2341  0.0198  0.2539  1038.3014  0.186392 -349.914346 -349.907477 -349.906533 -349.945180  29.665 -2064.581166 -2078.936062 -2090.790962 -1921.559942
38206    gdb_38207               C1C2CC11C=CCOC21       3.23018    1.736680    1.397260   1.1765   81.35 -0.2409  0.0111  0.2520   969.4696  0.162107 -385.833384 -385.826734 -385.825790 -385.864059  28.184 -1877.443550 -1890.158137 -1900.827045 -1747.437490
38207    gdb_38208               C1C2CC11N=COCC21       3.31524    1.739720    1.413720   2.1380   76.29 -0.2426  0.0182  0.2608   940.4810  0.151499 -401.898813 -401.892416 -401.891471 -401.929401  26.844 -1769.896665 -1781.880831 -1791.956116 -1646.213386
38208    gdb_38209               C1C2NC11C=CCOC21       3.25150    1.748620    1.404920   1.7167   77.67 -0.2326  0.0010  0.2336   947.2713  0.150466 -401.865085 -401.858495 -401.857551 -401.895756  27.580 -1748.732041 -1760.595099 -1770.671011 -1625.100845
38209    gdb_38210               C1C2OC11C=CCCC21       3.18061    1.658830    1.339860   2.3998   80.80 -0.2280  0.0037  0.2317   996.0501  0.161587 -385.823588 -385.816790 -385.815845 -385.854416  28.782 -1871.296471 -1883.918187 -1894.586468 -1741.386421
38210    gdb_38211               C1C2OC11C=CCOC21       3.27761    1.761800    1.413150   1.9381   73.61 -0.2349 -0.0053  0.2296   928.9124  0.137263 -421.739600 -421.733015 -421.732071 -421.770279  27.291 -1682.260013 -1693.237655 -1702.720571 -1565.371401
38211    gdb_38212               C1N2CC11N=COCC21       3.38220    1.762750    1.421550   1.1044   72.28 -0.2305  0.0092  0.2397   917.0594  0.139749 -417.919297 -417.912954 -417.912010 -417.949956  26.130 -1634.146388 -1645.275260 -1654.758176 -1516.885036
38212    gdb_38213               C1C2CC11CC=CC1C2       3.14814    1.756080    1.430550   0.1248   86.46 -0.2346  0.0236  0.2582   983.7182  0.186884 -349.949169 -349.942594 -349.941650 -349.979581  29.026 -2086.432912 -2100.972296 -2112.827196 -1943.146879
38213    gdb_38214               C1C2CC11CC=CC1O2       3.24338    1.816530    1.479950   1.7315   78.97 -0.2357  0.0137  0.2494   931.2597  0.162606 -385.864950 -385.858608 -385.857664 -385.895192  27.691 -1897.251499 -1910.159359 -1920.828267 -1766.973728
38214    gdb_38215               C1C2CC11OC=NC1C2       3.30290    1.853120    1.509820   1.8053   74.16 -0.2483  0.0130  0.2613   901.2109  0.151911 -401.935388 -401.929272 -401.928328 -401.965524  26.305 -1792.847806 -1805.008303 -1815.084215 -1668.880893
38215    gdb_38216               C1C2CC3C=CCC13O2       3.23126    1.802250    1.465480   1.5898   78.77 -0.2398  0.0138  0.2537   937.3623  0.162433 -385.865637 -385.859200 -385.858256 -385.895994  27.904 -1897.682597 -1910.530844 -1921.199752 -1767.476990
38216    gdb_38217               C1N2CC11OC=NC1C2       3.45194    1.847920    1.519210   0.9939   70.51 -0.2434  0.0060  0.2494   878.0598  0.140317 -417.959206 -417.953211 -417.952267 -417.989274  25.459 -1659.189644 -1670.536890 -1680.019806 -1541.557435
38217    gdb_38218               C1C2CC11CC=CCC21       3.03996    1.699420    1.348000   0.0896   87.32 -0.2387  0.0319  0.2706  1021.5839  0.186258 -349.918001 -349.911128 -349.910184 -349.948902  29.602 -2066.874711 -2081.227097 -2093.081997 -1923.895531
38218    gdb_38219               C1C2CC11CN=COC21       3.26013    1.797630    1.447490   1.9853   75.65 -0.2458  0.0257  0.2715   926.9056  0.151217 -401.903069 -401.896653 -401.895709 -401.933581  26.921 -1772.567343 -1784.539587 -1794.615499 -1648.836373
38219    gdb_38220               C1C2CC11OC=NCC21       3.26451    1.777890    1.430970   1.9647   75.50 -0.2478  0.0245  0.2724   933.8874  0.151324 -401.901907 -401.895539 -401.894595 -401.932436  26.891 -1771.838177 -1783.840542 -1793.916454 -1648.117876
38220    gdb_38221               C1C2NC11CN=COC21       3.28283    1.810780    1.457510   1.3124   72.21 -0.2469  0.0174  0.2642   904.4537  0.139528 -417.934357 -417.928009 -417.927064 -417.964848  26.333 -1643.596673 -1654.722408 -1664.204696 -1526.229900
38221    gdb_38222               C1C2OC11CC=CCC21       3.09387    1.728370    1.368550   1.9767   79.65 -0.2308  0.0208  0.2516   977.8025  0.161540 -385.829183 -385.822410 -385.821466 -385.860021  28.682 -1874.807384 -1887.444788 -1898.113696 -1744.903609
38222    gdb_38223               C1C2OC11CN=COC21       3.30681    1.827460    1.469390   1.0426   68.30 -0.2509  0.0123  0.2631   885.0472  0.126303 -437.809404 -437.803067 -437.802123 -437.839893  26.034 -1577.458480 -1587.702564 -1596.592484 -1466.828015
38223    gdb_38224               C1N2CC11OC=NCC21       3.32986    1.797500    1.437710   1.0135   71.93 -0.2472  0.0162  0.2634   911.4105  0.139560 -417.924984 -417.918679 -417.917735 -417.955525  26.206 -1637.715031 -1648.867749 -1658.350665 -1520.379633
38224    gdb_38225              C1C2CC11CCC3C1N23       3.03684    2.042500    1.689670   1.8917   83.44 -0.2189  0.0282  0.2471   886.0395  0.173845 -365.876057 -365.869727 -365.868782 -365.906075  28.496 -1891.950303 -1905.754246 -1917.015522 -1754.794406
38225    gdb_38226              C1C2CC11CCC3C2C13       2.99275    2.016100    1.673670   0.3049   86.67 -0.2418  0.0731  0.3149   907.5277  0.186298 -349.844189 -349.837957 -349.837013 -349.874084  28.768 -2020.557017 -2035.311636 -2047.166536 -1876.946562
38226    gdb_38227              C1C2CC11CCC3C2N13       3.07585    2.063060    1.722060   1.2624   82.50 -0.2168  0.0683  0.2851   878.2447  0.175030 -365.900096 -365.894046 -365.893102 -365.929883  27.670 -1907.034992 -1921.014637 -1932.276541 -1769.734140
38227    gdb_38228              C1C2CC11CCN3C2C13       3.04263    2.045070    1.694030   1.5917   83.37 -0.2149  0.0342  0.2490   883.9766  0.173789 -365.874244 -365.867926 -365.866982 -365.904236  28.522 -1890.812629 -1904.624102 -1915.886006 -1753.640416
38228    gdb_38229              C1C2CC11COC3C2C13       3.14546    2.036880    1.716290   1.5680   79.50 -0.2150  0.0586  0.2737   859.6778  0.161884 -385.756130 -385.750046 -385.749102 -385.785965  27.543 -1828.965969 -1842.035727 -1852.704635 -1698.432802
38229    gdb_38230              C1C2CC11OCC3C1N23       3.11396    2.098450    1.725730   0.5285   76.45 -0.2229 -0.0090  0.2139   841.3126  0.149044 -401.780911 -401.774634 -401.773689 -401.811005  27.443 -1695.912098 -1707.971566 -1718.046851 -1571.918830
38230    gdb_38231              C1C2CC11OCC3C2C13       3.06633    2.086780    1.723310   1.5101   79.07 -0.2382  0.0536  0.2918   858.8113  0.161801 -385.750686 -385.744641 -385.743697 -385.780467  27.547 -1825.549810 -1838.644041 -1849.312949 -1694.982758
38231    gdb_38232              C1C2OC11CCC3C2C13       3.03164    2.076690    1.708110   1.8943   78.80 -0.2402  0.0536  0.2938   863.9936  0.161473 -385.750279 -385.744117 -385.743173 -385.780154  27.915 -1825.294414 -1838.315226 -1848.984134 -1694.786347
38232    gdb_38233              C1C2OC11CCN3C2C13       3.08464    2.096300    1.720160   1.1867   75.75 -0.2179  0.0095  0.2274   843.0936  0.148813 -401.777818 -401.771511 -401.770566 -401.807858  27.772 -1693.971213 -1706.011856 -1716.087140 -1569.944059
38233    gdb_38234              C1C2OC11COC3C2C13       3.19401    2.089190    1.745630   0.6757   71.99 -0.2280  0.0354  0.2633   818.5430  0.136804 -421.658773 -421.652687 -421.651743 -421.688654  26.851 -1631.540343 -1642.831112 -1652.314028 -1514.150979
38234    gdb_38235              C1N2CC11COC3C2C13       3.27906    2.042350    1.733250   1.9627   75.52 -0.2232  0.0518  0.2750   835.3978  0.150115 -401.780235 -401.774235 -401.773291 -401.810043  26.785 -1695.487902 -1707.721190 -1717.797102 -1571.315166
38235    gdb_38236              C1N2CC11OCC3C2C13       3.19227    2.088610    1.740000   1.1713   75.24 -0.2258  0.0484  0.2742   835.0846  0.149945 -401.774882 -401.768907 -401.767963 -401.804651  26.819 -1692.128847 -1704.377822 -1714.453734 -1567.931638
38236    gdb_38237               C1C2CC11CCC=CC21       3.05239    1.702910    1.378050   0.4321   87.98 -0.2369  0.0254  0.2622  1013.6921  0.186304 -349.916390 -349.909529 -349.908585 -349.947157  29.620 -2065.863794 -2080.223710 -2092.078610 -1922.800528
38237    gdb_38238               C1C2CC11COC=NC21       3.26844    1.779090    1.445480   2.1809   76.05 -0.2376  0.0234  0.2610   928.7200  0.151294 -401.898204 -401.891749 -401.890804 -401.928793  26.906 -1769.514512 -1781.462283 -1791.537567 -1645.831860
38238    gdb_38239               C1C2CC11OCC=CC21       3.13390    1.794270    1.437980   1.1728   80.60 -0.2359  0.0157  0.2515   954.0920  0.162047 -385.834563 -385.827923 -385.826979 -385.865228  28.228 -1878.183383 -1890.904245 -1901.573153 -1748.171048
38239    gdb_38240               C1C2NC11COC=NC21       3.29457    1.792280    1.454300   1.2315   72.39 -0.2312  0.0142  0.2454   906.3461  0.139624 -417.928411 -417.922011 -417.921067 -417.959004  26.326 -1639.865505 -1650.958609 -1660.441525 -1522.562737
38240    gdb_38241               C1C2OC11CCC=CC21       3.09965    1.732170    1.396500   2.1408   80.12 -0.2286  0.0147  0.2433   970.4463  0.161486 -385.826624 -385.819819 -385.818875 -385.857424  28.758 -1873.201589 -1885.818912 -1896.487820 -1743.273968
38241    gdb_38242               C1C2OC11COC=NC21       3.32006    1.807170    1.463530   1.3167   68.43 -0.2381  0.0105  0.2486   887.6649  0.126345 -437.803390 -437.796990 -437.796046 -437.834008  26.046 -1573.684640 -1583.889192 -1592.779112 -1463.135125
38242    gdb_38243               C1N2CC11OCC=CC21       3.20186    1.808860    1.439100   1.7732   77.04 -0.2371  0.0020  0.2391   933.4158  0.150342 -401.858875 -401.852298 -401.851354 -401.889570  27.505 -1744.835210 -1756.706425 -1766.782337 -1621.219075
38243    gdb_38244                C1C2CC11CCCC1C2       2.99243    1.655700    1.356890   0.1029   88.12 -0.2810  0.0836  0.3645  1053.1118  0.210690 -351.160421 -351.153207 -351.152263 -351.192105  30.692 -2218.652823 -2234.568334 -2247.609226 -2062.794020
38244    gdb_38245                C1C2CC11CCCC1O2       3.06761    1.716290    1.406040   1.6761   80.77 -0.2349  0.0780  0.3129   997.8223  0.186469 -387.077445 -387.070435 -387.069491 -387.109269  29.356 -2030.251404 -2044.517193 -2056.372093 -1887.595390
38245    gdb_38246                C1C2CC11CCOC1C2       3.09497    1.728840    1.417000   1.4414   81.37 -0.2414  0.0879  0.3293   991.3514  0.186691 -387.080482 -387.073551 -387.072607 -387.111715  29.096 -2032.157149 -2046.472511 -2058.327411 -1889.130277
38246    gdb_38247                C1C2CC11CCOC1O2       3.17840    1.799850    1.477390   3.0217   73.86 -0.2493  0.0822  0.3315   935.0198  0.162512 -423.000657 -422.993943 -422.992999 -423.031846  27.694 -1845.733010 -1858.406809 -1869.075717 -1715.793466
38247    gdb_38248              O1CC2CC3CC2(C1)C3       3.12474    1.673740    1.383640   1.7990   81.13 -0.2387  0.0842  0.3228  1000.7087  0.186897 -387.076468 -387.069561 -387.068617 -387.107645  28.991 -2029.638327 -2043.968750 -2055.823650 -1886.576316
38248    gdb_38249                C1C2CC11COCC1O2       3.21276    1.731780    1.431690   1.8690   73.93 -0.2458  0.0774  0.3232   947.4215  0.162593 -422.990710 -422.984010 -422.983066 -423.021856  27.669 -1839.491178 -1852.173762 -1862.842670 -1709.524651
38249    gdb_38250                C1C2CC11OCCC1C2       3.09773    1.714450    1.402460   1.4360   81.19 -0.2371  0.0851  0.3221   997.6806  0.186738 -387.082235 -387.075375 -387.074431 -387.113280  29.175 -2033.257172 -2047.617088 -2059.471988 -1890.112329
38250    gdb_38251                C1C2CC11OCCC1O2       3.17505    1.774840    1.450290   0.5411   73.89 -0.2414  0.0718  0.3132   944.4489  0.162403 -422.995925 -422.989289 -422.988344 -423.026843  27.873 -1842.763637 -1855.486382 -1866.154663 -1712.654039
38251    gdb_38252                C1C2CC11OCOC1C2       3.20872    1.780590    1.458130   1.1340   74.11 -0.2468  0.0906  0.3373   940.1728  0.162639 -423.002937 -422.996302 -422.995358 -423.033834  27.616 -1847.163730 -1859.887103 -1870.556011 -1717.040954
38252    gdb_38253                C1C2CC3CCCC13O2       3.06274    1.698070    1.388230   1.6882   80.48 -0.2372  0.0803  0.3175  1006.1184  0.186390 -387.079100 -387.072081 -387.071137 -387.110458  29.530 -2031.289931 -2045.550073 -2057.404973 -1888.341498
38253    gdb_38254                C1C2CC3COCC13O2       3.20087    1.715070    1.414260   1.8292   73.65 -0.2488  0.0769  0.3257   955.2311  0.162449 -422.991707 -422.984956 -422.984012 -423.022764  27.875 -1840.116804 -1852.767386 -1863.436294 -1710.094429
38254    gdb_38255                C1C2CC3OCCC13O2       3.16438    1.770190    1.446520   0.9482   73.69 -0.2407  0.0730  0.3138   946.3825  0.162220 -422.995049 -422.988260 -422.987316 -423.026185  28.001 -1842.213939 -1854.840675 -1865.509583 -1712.241138
38255    gdb_38256                C1N2CC11OCOC1C2       3.35246    1.772240    1.463690   0.8495   70.23 -0.2325  0.0792  0.3117   917.8693  0.151069 -439.026505 -439.020015 -439.019071 -439.057269  26.753 -1713.348691 -1725.273872 -1735.349784 -1589.519830
38256    gdb_38257                C1C2CC11CCCCC21       2.91210    1.599490    1.301720   0.3456   89.35 -0.2655  0.0899  0.3554  1083.2839  0.210239 -351.125727 -351.118604 -351.117660 -351.156715  31.106 -2196.882026 -2212.854640 -2225.895532 -2040.586477
38257    gdb_38258                C1C2CC11CCCOC21       3.00514    1.694520    1.371070   1.4033   82.24 -0.2420  0.0917  0.3337  1015.1519  0.186228 -387.047220 -387.040358 -387.039413 -387.077991  29.548 -2011.284944 -2025.643605 -2037.497878 -1867.968164
38258    gdb_38259                C1C2CC11CCOCC21       3.07755    1.615080    1.334750   1.1567   82.31 -0.2430  0.0914  0.3344  1028.4868  0.186477 -387.039286 -387.032446 -387.031502 -387.070079  29.460 -2006.306288 -2020.678754 -2032.533654 -1863.003312
38259    gdb_38260                C1C2CC11COCCC21       3.06113    1.629720    1.340990   1.1257   82.52 -0.2418  0.0961  0.3379  1026.8115  0.186301 -387.039352 -387.032467 -387.031523 -387.070219  29.505 -2006.347703 -2020.691932 -2032.546832 -1863.091164
38260    gdb_38261                C1C2CC11COCCN21       3.14173    1.680250    1.386000   0.8913   79.48 -0.2172  0.0979  0.3151   990.7626  0.174031 -403.070714 -403.063914 -403.062970 -403.101479  29.026 -1877.423469 -1890.931856 -1902.193760 -1740.480298
38261    gdb_38262                C1C2CC11COCOC21       3.17290    1.726560    1.415770   1.7212   74.98 -0.2546  0.0984  0.3529   958.9934  0.162603 -422.966344 -422.959796 -422.958852 -422.996910  27.755 -1824.201293 -1836.979259 -1847.648167 -1693.870812
38262    gdb_38263                C1C2CC11OCCCC21       2.98420    1.687710    1.365110   1.3509   81.95 -0.2405  0.0913  0.3317  1019.2027  0.186307 -387.045691 -387.038851 -387.037907 -387.076456  29.634 -2010.325483 -2024.697949 -2036.552849 -1867.004937
38263    gdb_38264                C1C2CC11OCCOC21       3.07037    1.785520    1.434360   0.3052   74.81 -0.2351  0.0980  0.3331   954.2039  0.162184 -422.964083 -422.957490 -422.956546 -422.994658  28.095 -1822.782496 -1835.532223 -1846.201131 -1692.457661
38264    gdb_38265                C1C2CC11OCOCC21       3.17037    1.702460    1.402020   1.6932   74.53 -0.2555  0.0888  0.3444   965.1908  0.162717 -422.964226 -422.957706 -422.956762 -422.994773  27.862 -1822.872229 -1835.667765 -1846.336673 -1692.529825
38265    gdb_38266                C1C2NC11COCOC21       3.19205    1.739690    1.425450   1.4732   71.44 -0.2409  0.0782  0.3191   936.1829  0.150918 -438.997197 -438.990704 -438.989760 -439.027759  27.183 -1694.957657 -1706.880956 -1716.956868 -1571.002039
38266    gdb_38267                C1C2OC11CCCCC21       2.95865    1.625510    1.318920   2.1932   81.62 -0.2285  0.0794  0.3079  1039.3639  0.185501 -387.037418 -387.030364 -387.029420 -387.068411  30.222 -2005.134101 -2019.372280 -2031.227180 -1861.956627
38267    gdb_38268                C1C2OC11CCCOC21       3.04379    1.721400    1.388950   1.9742   74.60 -0.2328  0.0758  0.3086   972.5696  0.161417 -422.956031 -422.949227 -422.948283 -422.986818  28.670 -1817.729793 -1830.347117 -1841.016025 -1687.537991
38268    gdb_38269                C1C2OC11CCOCC21       3.13614    1.639430    1.352550   1.7006   74.72 -0.2341  0.0793  0.3133   984.7999  0.161669 -422.949504 -422.942738 -422.941794 -422.980289  28.573 -1813.634042 -1826.275211 -1836.944119 -1683.440985
38269    gdb_38270                C1C2OC11COCCC21       3.10844    1.656950    1.359420   1.7325   74.94 -0.2369  0.0755  0.3125   983.6576  0.161557 -422.947999 -422.941198 -422.940254 -422.978836  28.611 -1812.689641 -1825.308847 -1835.977755 -1682.529214
38270    gdb_38271                C1C2OC11COCOC21       3.21301    1.754010    1.434920   0.6081   67.51 -0.2444  0.0655  0.3100   917.2992  0.137739 -458.871838 -458.865349 -458.864405 -458.902415  26.894 -1628.564695 -1639.601951 -1649.084867 -1511.356054
38271    gdb_38272                C1N2CC11CCOCC21       3.13462    1.636370    1.342670   1.8596   78.41 -0.2257  0.0715  0.2972  1004.3807  0.174779 -403.060303 -403.053532 -403.052588 -403.091098  28.768 -1870.890473 -1884.417057 -1895.678961 -1733.966127
38272    gdb_38273                C1N2CC11OCCCC21       3.03835    1.706190    1.370700   1.7989   78.20 -0.2349  0.0771  0.3119   996.1404  0.174664 -403.070003 -403.063233 -403.062289 -403.100774  28.897 -1876.977310 -1890.504522 -1901.766426 -1740.037904
38273    gdb_38274                C1N2CC11OCOCC21       3.23147    1.721110    1.408120   0.9100   70.84 -0.2449  0.0654  0.3104   942.4985  0.151005 -438.986805 -438.980353 -438.979409 -439.017351  27.148 -1688.436584 -1700.385610 -1710.461522 -1564.470926
38274    gdb_38275            C1C2CC1C13CC(C1)C23       3.49746    1.665780    1.600240   0.4045   86.81 -0.2424  0.0917  0.3341   949.1887  0.187319 -349.834784 -349.828727 -349.827783 -349.864675  27.825 -2014.655295 -2029.519728 -2041.374628 -1871.042330
38275    gdb_38276            C1C2CC1C13CC(O1)C23       3.60452    1.727530    1.663550   1.7574   79.32 -0.2255  0.0852  0.3107   897.5283  0.162362 -385.762192 -385.756234 -385.755290 -385.792022  26.880 -1832.769929 -1845.918752 -1856.587660 -1702.233624
38276    gdb_38277              C1C2CN1C1C3CC21O3       3.70973    1.763700    1.699500   2.0219   75.43 -0.2172  0.0696  0.2868   867.7771  0.150565 -401.782064 -401.776213 -401.775269 -401.811821  26.155 -1696.635616 -1708.962403 -1719.038315 -1572.430877
38277    gdb_38278            C1C2OC1C13CC(C1)C23       3.62963    1.680240    1.604020   1.5060   79.21 -0.2417  0.0824  0.3241   911.8117  0.162922 -385.753181 -385.747245 -385.746301 -385.783043  26.667 -1827.115445 -1840.278074 -1850.946982 -1696.599221
38278    gdb_38279            C1C2OC1C13CC(O1)C23       3.74142    1.742880    1.666000   0.7873   71.78 -0.2358  0.0662  0.3020   860.6997  0.137981 -421.678572 -421.672739 -421.671795 -421.708374  25.695 -1643.964393 -1655.413923 -1664.896839 -1526.525457
38279    gdb_38280            C1C2OC1C13CN(C1)C23       3.74982    1.682510    1.609400   1.8997   75.49 -0.2187  0.0573  0.2761   890.7637  0.151011 -401.772237 -401.766346 -401.765402 -401.802086  26.101 -1690.469085 -1702.770772 -1712.846684 -1566.322077
38280    gdb_38281               C1C2CC1C1=C2CCC1       3.57477    1.430800    1.240290   0.0749   88.17 -0.1988  0.0316  0.2305  1096.5919  0.186625 -349.933273 -349.926186 -349.925242 -349.964792  29.242 -2076.458029 -2090.676128 -2102.531028 -1933.866649
38281    gdb_38282               C1C2CC1C1=C2COC1       3.78080    1.430420    1.251570   1.9869   80.84 -0.2078  0.0208  0.2286  1047.6624  0.162521 -385.846083 -385.839188 -385.838243 -385.877587  27.639 -1885.412286 -1897.973134 -1908.641415 -1755.926432
38282    gdb_38283               C1C2OC1C1=C2CCC1       3.72153    1.427610    1.240590   1.8538   80.10 -0.2117  0.0158  0.2275  1061.4651  0.162390 -385.847534 -385.840598 -385.839654 -385.878996  28.006 -1886.322802 -1898.857922 -1909.526830 -1756.810592
38283    gdb_38284               C1C2OC1C1=C2COC1       3.94817    1.426260    1.251260   1.7774   72.90 -0.2213  0.0046  0.2259  1012.7085  0.138240 -421.759306 -421.752561 -421.751617 -421.790747  26.393 -1694.625705 -1705.502946 -1714.985862 -1578.215255
38284    gdb_38285               C1C2CC1C1=CCCC21       3.57305    1.522470    1.326420   0.5529   88.48 -0.2177  0.0317  0.2494  1041.9723  0.187016 -349.945272 -349.938620 -349.937676 -349.975927  28.883 -2083.987509 -2098.478575 -2110.333475 -1940.853962
38285    gdb_38286               C1C2CC1C1=CCOC21       3.67821    1.596360    1.387900   1.5290   81.09 -0.2274  0.0159  0.2433   977.8606  0.162995 -385.860613 -385.854177 -385.853232 -385.891160  27.302 -1894.529992 -1907.378866 -1918.047147 -1764.443611
38286    gdb_38287               C1C2OC1C1=CCCC21       3.69286    1.524570    1.334030   1.7507   80.42 -0.2278  0.0182  0.2460  1003.6929  0.162729 -385.860832 -385.854319 -385.853375 -385.891470  27.630 -1894.667417 -1907.467973 -1918.136881 -1764.638139
38287    gdb_38288               C1C2OC1C1=CCOC21       3.80113    1.597670    1.396320   1.8368   73.12 -0.2346  0.0021  0.2367   940.2892  0.138617 -421.774557 -421.768252 -421.767308 -421.805099  26.063 -1704.195845 -1715.349190 -1724.832106 -1587.221265
38288    gdb_38289              C1C2CC1C1C3CC1C23       3.63665    1.670260    1.649190   0.1363   84.64 -0.2711  0.0956  0.3667   934.0363  0.187521 -349.887804 -349.881851 -349.880907 -349.917590  27.351 -2047.925822 -2062.855516 -2074.710416 -1904.246969
38289    gdb_38290              C1C2CC1C1C3OC1C23       3.71875    1.675130    1.643240   2.1627   76.62 -0.2280  0.0849  0.3129   896.8148  0.162960 -385.799959 -385.794109 -385.793165 -385.829735  26.327 -1856.469061 -1869.685656 -1880.354564 -1725.898871
38290    gdb_38291              C1C2OC1C1C3CC1C23       3.77515    1.703200    1.687870   1.5507   77.15 -0.2340  0.0716  0.3056   889.0708  0.163395 -385.811640 -385.805884 -385.804940 -385.841335  25.946 -1863.798994 -1877.074574 -1887.743482 -1733.177975
38291    gdb_38292              C1C2OC1C1C3CN1C23       3.85482    1.735570    1.727840   3.0525   73.86 -0.2241  0.0502  0.2743   862.6993  0.151573 -401.834034 -401.828373 -401.827429 -401.863676  25.190 -1729.247259 -1741.693273 -1751.769185 -1604.970357
38292    gdb_38293              C1C2OC1C1C3OC1C23       3.86662    1.706390    1.680020   2.0590   69.20 -0.2354  0.0583  0.2937   852.6955  0.138777 -421.722497 -421.716842 -421.715898 -421.752184  24.940 -1671.527726 -1683.088952 -1692.571868 -1554.016626
38293    gdb_38294               C1C2CC1C1C=CCC21       3.33522    1.669900    1.461450   0.1004   85.88 -0.2348  0.0286  0.2634   980.9572  0.187350 -349.960048 -349.953549 -349.952604 -349.990529  28.425 -2093.259582 -2107.846657 -2119.700929 -1950.016848
38294    gdb_38295               C1C2CC1C1N=COC21       3.51036    1.780180    1.567780   1.7648   73.67 -0.2467  0.0223  0.2690   890.1706  0.152514 -401.955561 -401.949545 -401.948601 -401.985705  25.642 -1805.506545 -1817.729793 -1827.805705 -1681.544652
38295    gdb_38296               C1C2OC1C1C=CCC21       3.42695    1.679310    1.478930   1.7175   77.99 -0.2327  0.0196  0.2523   940.0576  0.163164 -385.879388 -385.873046 -385.872101 -385.909819  27.168 -1906.311474 -1919.219334 -1929.887614 -1776.152302
38296    gdb_38297               C1C2OC1C1N=COC21       3.61124    1.788580    1.587240   1.1859   65.97 -0.2565  0.0118  0.2683   850.8471  0.128213 -437.872045 -437.866175 -437.865231 -437.902154  24.394 -1616.766271 -1627.303402 -1636.193322 -1505.897353
38297    gdb_38298              C1C2CC1C1CC(C1)C2       2.59613    1.844490    1.615900   0.0362   87.37 -0.2758  0.0755  0.3513   984.8988  0.211440 -351.131805 -351.125102 -351.124158 -351.162263  30.093 -2200.696026 -2216.932194 -2229.973086 -2044.067897
38298    gdb_38299              C1C2CC1C1CC(C1)O2       2.66839    1.931780    1.693150   1.2598   80.60 -0.2366  0.0706  0.3072   928.0895  0.187155 -387.047957 -387.041513 -387.040569 -387.078196  28.843 -2011.747418 -2026.368378 -2038.223278 -1868.096803
38299    gdb_38300              C1C2CC1C1CC(C2)O1       2.67141    1.916710    1.681740   1.5112   80.06 -0.2396  0.0757  0.3153   931.2328  0.187289 -387.063498 -387.057015 -387.056071 -387.093806  28.659 -2021.499536 -2036.096023 -2047.950923 -1877.892219
38300    gdb_38301              C1C2CC3CC(O3)C1O2       2.74549    1.996420    1.755660   0.3656   72.84 -0.2334  0.0760  0.3094   877.6423  0.163072 -422.994792 -422.988521 -422.987577 -423.024963  27.235 -1842.052670 -1855.004455 -1865.673363 -1711.474322
38301    gdb_38302               C1C2CC1C1CC2C=C1       2.82689    1.911740    1.899470   0.1097   84.26 -0.2273  0.0185  0.2458   891.2478  0.188362 -349.925407 -349.919372 -349.918428 -349.955217  27.872 -2071.522043 -2086.400282 -2098.255182 -1927.858250
38302    gdb_38303               C1C2CC1C1OC2C=C1       2.94949    1.962750    1.960310   1.4510   77.01 -0.2371  0.0081  0.2452   845.0868  0.163897 -385.853701 -385.847853 -385.846909 -385.883401  26.561 -1890.192650 -1903.410500 -1914.079408 -1759.574769
38303    gdb_38304               C1C2OC1C1CC2C=C1       2.89551    1.960800    1.954460   1.5253   76.61 -0.2135  0.0105  0.2240   846.1086  0.163975 -385.852359 -385.846489 -385.845544 -385.882079  26.634 -1889.350533 -1902.554577 -1913.222858 -1758.745202
38304    gdb_38305               C1C2OC1C1OC2C=C1       3.03270    2.005660    1.986210   2.8162   69.39 -0.2218 -0.0013  0.2204   805.5587  0.139448 -421.767767 -421.762062 -421.761118 -421.797423  25.307 -1699.935059 -1711.464909 -1720.947825 -1582.404506
38305    gdb_38306                C1C2CC1C1CC2CO1       2.80491    1.880970    1.852880   1.5265   79.57 -0.2391  0.0848  0.3239   898.7552  0.188528 -387.069243 -387.063196 -387.062252 -387.099143  27.615 -2025.104575 -2039.974656 -2051.829556 -1881.241234
38306    gdb_38307                C1C2CC1C1CCC2C1       2.70053    1.830360    1.787290   0.0712   86.58 -0.2749  0.0823  0.3572   950.0258  0.212817 -351.146929 -351.140677 -351.139733 -351.176935  29.029 -2210.186472 -2226.705646 -2239.746538 -2053.274709
38307    gdb_38308                C1C2CC1C1CCC2O1       2.82135    1.874830    1.837400   1.2660   79.50 -0.2433  0.0817  0.3250   904.1116  0.188438 -387.080037 -387.073929 -387.072985 -387.109990  27.746 -2031.877907 -2046.709710 -2058.564610 -1888.047824
38308    gdb_38309                C1C2CC1C1OCC2O1       2.93196    1.930850    1.906130   1.5948   72.38 -0.2517  0.0825  0.3342   853.2546  0.164319 -423.004275 -422.998408 -422.997464 -423.034102  26.171 -1848.003337 -1861.208637 -1871.877545 -1717.209126
38309    gdb_38310                C1C2OC1C1CC2CO1       2.86954    1.925190    1.905940   0.9833   72.09 -0.2329  0.0722  0.3051   853.5156  0.164141 -422.995990 -422.990091 -422.989146 -423.025829  26.365 -1842.804425 -1855.989644 -1866.657925 -1712.017744
38310    gdb_38311                C1C2OC1C1CCC2C1       2.76253    1.867160    1.841230   1.5661   79.01 -0.2362  0.0754  0.3116   904.4214  0.188377 -387.074282 -387.068165 -387.067221 -387.104235  27.830 -2028.266593 -2043.092748 -2054.947648 -1884.436510
38311    gdb_38312                C1C2OC1C1CCC2O1       2.89699    1.897590    1.878430   2.6646   72.06 -0.2358  0.0674  0.3032   863.3475  0.164121 -422.995801 -422.989854 -422.988909 -423.025704  26.412 -1842.685826 -1855.840925 -1866.509205 -1711.939306
38312    gdb_38313                C1C2OC1C1OCC2O1       3.01164    1.962360    1.942880   1.9882   64.97 -0.2404  0.0601  0.3004   812.8890  0.139921 -458.919574 -458.913858 -458.912914 -458.949356  24.868 -1658.519465 -1670.041785 -1679.524701 -1540.811954
38313    gdb_38314                C1C2CC1C1CCCC21       3.27770    1.529670    1.339630   0.0628   87.79 -0.2889  0.0854  0.3743  1066.3702  0.211326 -351.165382 -351.158549 -351.157605 -351.196218  29.966 -2221.765896 -2237.920487 -2250.961379 -2065.374965
38314    gdb_38315                C1C2CC1C1COCC21       3.23877    1.647680    1.480520   1.4483   80.61 -0.2418  0.0909  0.3327   978.3861  0.187550 -387.086430 -387.079811 -387.078867 -387.117174  28.211 -2035.889572 -2050.400718 -2062.255618 -1892.555849
38315    gdb_38316                C1C2CC1C1OCCC21       3.37597    1.608620    1.409290   1.3901   80.86 -0.2455  0.0897  0.3352  1000.7856  0.187390 -387.089895 -387.083276 -387.082332 -387.120636  28.349 -2038.063891 -2052.575036 -2064.429936 -1894.728285
38316    gdb_38317                C1C2CC1C1OCOC21       3.49269    1.680100    1.475940   1.2932   73.68 -0.2578  0.0934  0.3512   939.6739  0.163386 -423.017253 -423.010864 -423.009920 -423.047859  26.743 -1856.147149 -1869.024889 -1879.693797 -1725.841768
38317    gdb_38318                C1C2OC1C1CCCC21       3.36474    1.537020    1.352120   1.7479   79.84 -0.2374  0.0827  0.3201  1025.3172  0.187160 -387.084407 -387.077712 -387.076768 -387.115231  28.718 -2034.620121 -2049.083576 -2060.938476 -1891.336599
38318    gdb_38319                C1C2OC1C1COCC21       3.32479    1.658880    1.500360   0.6525   72.85 -0.2401  0.0807  0.3208   936.1477  0.163354 -423.006039 -422.999596 -422.998651 -423.036686  26.947 -1849.110263 -1861.954117 -1872.622398 -1718.830610
38319    gdb_38320                C1C2OC1C1OCCC21       3.46747    1.616350    1.423940   1.8721   72.90 -0.2399  0.0832  0.3231   960.1818  0.163158 -423.007376 -423.000882 -422.999937 -423.038120  27.124 -1849.949243 -1862.761094 -1873.429375 -1719.730458
38320    gdb_38321                C1C2OC1C1OCOC21       3.59001    1.686550    1.491620   0.5993   65.76 -0.2481  0.0743  0.3224   900.0906  0.139118 -458.932947 -458.926678 -458.925734 -458.963561  25.528 -1666.911143 -1678.086450 -1687.569366 -1549.725719
38321    gdb_38322              C1C2CC1C21C2CC1C2       3.67470    1.429900    1.429900   0.0000   87.03 -0.2812  0.1069  0.3881  1031.1231  0.185503 -349.848858 -349.842209 -349.841265 -349.879495  28.969 -2023.486857 -2037.979805 -2049.834705 -1880.342014
38322    gdb_38323              C1C2CC1C21C2CC1O2       3.79813    1.420810    1.418360   1.8721   79.60 -0.2327  0.0886  0.3214  1001.3406  0.160809 -385.759405 -385.752821 -385.751877 -385.790097  27.967 -1831.021061 -1843.777064 -1854.445972 -1701.025669
38323    gdb_38324              C1C2OC1C21C2CC1O2       3.93034    1.408410    1.406760   2.2132   72.26 -0.2317  0.0803  0.3120   972.3440  0.136035 -421.668696 -421.662167 -421.661223 -421.699460  26.999 -1637.767115 -1648.779898 -1658.262814 -1520.931841
38324    gdb_38325              C1C2OC1C21C2CN1C2       3.89253    1.468770    1.460490   3.3357   76.03 -0.2344  0.0760  0.3103   964.6351  0.149019 -401.783523 -401.777066 -401.776122 -401.814095  27.195 -1697.551152 -1709.497668 -1719.573580 -1573.857833
38325    gdb_38326               C1C2CC1C21CC=CC1       3.70280    1.422320    1.184430   0.0083   87.06 -0.2330  0.0334  0.2664  1097.9127  0.185188 -349.912721 -349.905525 -349.904581 -349.944498  30.017 -2063.561464 -2077.711164 -2089.566064 -1921.131981
38326    gdb_38327               C1C2CC1C21CN=CO1       3.97204    1.491550    1.253670   1.8923   75.62 -0.2416  0.0251  0.2667  1008.8971  0.150383 -401.911765 -401.905028 -401.904083 -401.942995  27.301 -1778.024161 -1789.794975 -1799.870260 -1654.743743
38327    gdb_38328               C1C2NC1C21CN=CO1       4.05253    1.483110    1.246150   0.4238   71.87 -0.2387  0.0169  0.2556   992.6533  0.138836 -417.944682 -417.937984 -417.937040 -417.975962  26.710 -1650.075704 -1660.981810 -1670.464726 -1533.204035
38328    gdb_38329               C1C2OC1C21CC=CC1       3.81886    1.422370    1.181850   1.7914   79.65 -0.2342  0.0275  0.2616  1063.7095  0.160266 -385.826895 -385.819670 -385.818726 -385.859493  29.117 -1873.371644 -1885.725413 -1896.394321 -1744.572284
38329    gdb_38330               C1C2OC1C21CN=CO1       4.12403    1.479810    1.244020   1.7048   68.33 -0.2453  0.0162  0.2614   979.7007  0.125397 -437.818373 -437.811699 -437.810755 -437.849617  26.352 -1583.086608 -1593.119222 -1602.009142 -1472.929913
38330    gdb_38331               C1C2CC1C21CCC=C1       3.72853    1.396660    1.169490   0.2105   89.18 -0.2278  0.0261  0.2539  1115.1076  0.185523 -349.914005 -349.906704 -349.905760 -349.946312  30.060 -2064.367186 -2078.450998 -2090.305898 -1922.270283
38331    gdb_38332               C1C2CC1C21COC=N1       3.96290    1.468940    1.235570   1.3205   76.72 -0.2401  0.0193  0.2593  1017.5726  0.150554 -401.909788 -401.903067 -401.902123 -401.940957  27.240 -1776.783576 -1788.564430 -1798.640342 -1653.464880
38332    gdb_38333               C1C2CC1C21OCC=C1       3.88690    1.479510    1.236770   1.3357   82.71 -0.2227  0.0133  0.2360  1043.4606  0.161176 -385.841351 -385.834382 -385.833438 -385.872708  28.657 -1882.442914 -1894.957326 -1905.626234 -1752.864815
38333    gdb_38334               C1C2NC1C21COC=N1       4.04329    1.461160    1.228620   2.1326   72.97 -0.2360  0.0102  0.2462  1000.7700  0.139081 -417.944658 -417.937987 -417.937043 -417.975837  26.616 -1650.060643 -1660.983693 -1670.466609 -1533.125596
38334    gdb_38335               C1C2OC1C21CCC=C1       3.84351    1.398420    1.167950   2.0307   81.59 -0.2343  0.0204  0.2547  1079.8948  0.160626 -385.829159 -385.821917 -385.820973 -385.861377  29.110 -1874.792324 -1887.135426 -1897.804334 -1745.754511
38335    gdb_38336               C1C2OC1C21COC=N1       4.11152    1.454550    1.223920   2.9846   69.37 -0.2405  0.0105  0.2510   989.1889  0.125494 -437.816049 -437.809378 -437.808433 -437.847256  26.331 -1581.628277 -1591.662773 -1600.552066 -1471.448364
38336    gdb_38337               C1C2OC1C21OCC=C1       4.00379    1.478250    1.232340   1.6982   75.22 -0.2335  0.0069  0.2405  1010.2080  0.136462 -421.755328 -421.748458 -421.747514 -421.786603  27.616 -1692.129474 -1702.928277 -1712.411193 -1575.614858
38337    gdb_38338                C1C2CC1C21CCCC1       3.50768    1.345990    1.141620   0.2069   89.20 -0.2763  0.0873  0.3636  1169.3940  0.209303 -351.119142 -351.111605 -351.110661 -351.151240  31.541 -2192.749879 -2208.462705 -2221.503597 -2037.150865
38338    gdb_38339                C1C2CC1C21CCCO1       3.65008    1.418420    1.199350   1.4170   82.65 -0.2343  0.0883  0.3226  1101.4587  0.185260 -387.048648 -387.041284 -387.040340 -387.080910  30.057 -2012.181027 -2026.224678 -2038.079579 -1869.799862
38339    gdb_38340                C1C2CC1C21CCOC1       3.65996    1.360610    1.157930   1.4729   81.89 -0.2450  0.0885  0.3335  1117.0146  0.185463 -387.038252 -387.030932 -387.029988 -387.070236  29.857 -2005.657443 -2019.728705 -2031.583605 -1863.101831
38340    gdb_38341                C1C2CC1C21COCO1       3.81620    1.431260    1.215580   1.2310   75.05 -0.2505  0.0939  0.3444  1050.8804  0.161389 -422.970842 -422.963710 -422.962766 -423.002856  28.343 -1827.023829 -1839.435329 -1850.104237 -1697.601980
38341    gdb_38342                C1C2CN1C21CCOC1       3.74885    1.396140    1.189390   1.7217   78.38 -0.2311  0.0864  0.3174  1080.1339  0.173913 -403.064796 -403.057636 -403.056692 -403.096484  29.075 -1873.709871 -1886.992354 -1898.254258 -1737.345890
38342    gdb_38343                C1C2OC1C21CCCC1       3.60735    1.347660    1.140600   1.9350   81.68 -0.2312  0.0812  0.3124  1133.4778  0.184395 -387.033838 -387.026324 -387.025380 -387.066155  30.638 -2002.887619 -2016.837144 -2028.692044 -1860.540967
38343    gdb_38344                C1C2OC1C21CCCO1       3.77814    1.406310    1.189660   3.3446   75.33 -0.2312  0.0797  0.3110  1072.5248  0.160336 -422.956419 -422.949110 -422.948166 -422.988696  29.124 -1817.973267 -1830.273698 -1840.942606 -1688.716453
38344    gdb_38345                C1C2OC1C21CCOC1       3.77644    1.360190    1.155370   2.4791   74.53 -0.2404  0.0774  0.3178  1082.7785  0.160608 -422.952101 -422.944807 -422.943863 -422.984328  28.933 -1815.263683 -1827.573527 -1838.242435 -1685.975493
38345    gdb_38346                C1C2OC1C21COCO1       3.95954    1.415900    1.203190   2.2808   67.87 -0.2414  0.0758  0.3173  1023.1695  0.136443 -458.877602 -458.870538 -458.869594 -458.909554  27.410 -1632.181657 -1642.858095 -1652.341011 -1515.835841
38346    gdb_38347                C1C2CC1C=CC=CC2       2.15571    2.030270    1.268450   0.7005   91.33 -0.2096 -0.0200  0.1895  1064.1027  0.186214 -349.949243 -349.941725 -349.940781 -349.981034  30.810 -2086.479348 -2100.426990 -2112.281890 -1944.058650
38347    gdb_38348                C1C2CC=CC=CC1O2       2.24141    2.112410    1.312240   1.6353   84.38 -0.2205 -0.0317  0.1888  1008.6897  0.162179 -385.878398 -385.871146 -385.870201 -385.909987  29.215 -1905.690240 -1918.027067 -1928.695347 -1776.257723
38348    gdb_38349                C1C2CC1C=CCC=C2       2.30303    1.927860    1.313170   0.3125   87.99 -0.2291  0.0076  0.2367  1048.1141  0.186085 -349.940348 -349.932847 -349.931903 -349.971856  31.066 -2080.897655 -2094.855965 -2106.710865 -1938.299372
38349    gdb_38350                C1C2OC1C=CCC=C2       2.40630    2.045800    1.371390   1.4048   81.01 -0.2352 -0.0019  0.2334   984.5915  0.162033 -385.872898 -385.865736 -385.864792 -385.904082  29.382 -1902.238940 -1914.632243 -1925.301151 -1772.552283
38350    gdb_38351                 C1C2CC1C=CCCC2       2.33143    1.774060    1.300420   0.3156   89.85 -0.2300  0.0221  0.2522  1092.3183  0.210126 -351.141870 -351.134125 -351.133181 -351.173565  32.355 -2207.011904 -2222.594207 -2235.635099 -2051.160004
38351    gdb_38352                 C1C2CC1C=CCCO2       2.43066    1.878460    1.368140   1.0994   83.61 -0.2300  0.0203  0.2503  1025.2402  0.185542 -387.064688 -387.057185 -387.056240 -387.096168  30.995 -2022.246271 -2036.202699 -2048.056972 -1879.374395
38352    gdb_38353                 C1C2CC1C=CCOC2       2.20281    2.010650    1.324210   1.1835   83.12 -0.2338  0.0114  0.2452  1037.4067  0.185602 -387.069750 -387.062200 -387.061256 -387.101390  30.932 -2025.422722 -2039.349657 -2051.204557 -1882.651247
38353    gdb_38354                 C1C2CC1N=COCC2       2.25234    2.057450    1.360760   2.1878   78.93 -0.2330  0.0104  0.2434  1001.0693  0.174037 -403.134442 -403.126992 -403.126048 -403.166046  30.097 -1917.413363 -1930.513868 -1941.775772 -1780.996671
38354    gdb_38355                 C1C2CC1N=COCO2       2.32263    2.152730    1.410600   1.3352   71.71 -0.2401  0.0040  0.2441   943.1574  0.150170 -439.060040 -439.052914 -439.051970 -439.091400  28.524 -1734.392205 -1745.918291 -1755.994203 -1610.937340
38355    gdb_38356                 C1C2CCCC=CC1O2       2.34195    1.833770    1.321790   1.8112   82.14 -0.2320  0.0043  0.2363  1048.0308  0.186020 -387.066786 -387.059164 -387.058220 -387.098577  30.975 -2023.562785 -2037.444539 -2049.299439 -1880.886064
38356    gdb_38357                 C1C2CN1CCOC=N2       2.31259    2.127320    1.393880   1.4369   75.75 -0.2040  0.0037  0.2077   964.8210  0.162196 -419.164839 -419.157513 -419.156569 -419.196367  29.239 -1787.883583 -1800.172719 -1810.841627 -1657.796574
38357    gdb_38358                 C1C2COCC=CC1O2       2.28401    2.129200    1.382050   0.7780   76.34 -0.2389 -0.0005  0.2384   975.9793  0.161682 -423.002086 -422.994832 -422.993888 -423.033468  29.281 -1846.629720 -1858.964665 -1869.633573 -1716.811286
38358    gdb_38359                 C1C2CC1CC=CCC2       2.29003    1.869000    1.314120   0.7890   90.20 -0.2215  0.0119  0.2333  1073.9613  0.209374 -351.123759 -351.116127 -351.115182 -351.155177  32.509 -2195.647088 -2211.300300 -2224.340565 -2039.621368
38359    gdb_38360                 C1C2CC1CN=COC2       2.53740    1.961630    1.435480   1.4273   79.94 -0.2205  0.0031  0.2236   967.8979  0.173760 -403.112091 -403.104996 -403.104051 -403.143025  29.760 -1903.387909 -1916.711180 -1927.972457 -1766.550787
38360    gdb_38361                 C1C2CC1OC=NCC2       2.29848    2.026240    1.382470   2.2480   78.59 -0.2440  0.0108  0.2548   993.9861  0.173881 -403.135327 -403.127907 -403.126963 -403.166920  30.076 -1917.968708 -1931.088039 -1942.349943 -1781.545114
38361    gdb_38362                 C1C2CC1OCC=CC2       2.38794    1.931720    1.366550   1.3775   83.36 -0.2346 -0.0054  0.2292  1012.1774  0.185183 -387.037934 -387.030532 -387.029588 -387.069207  31.160 -2005.457896 -2019.477702 -2031.332602 -1862.456125
38362    gdb_38363                 C1C2CCC=CCC1O2       2.38858    1.963170    1.372210   1.5887   83.65 -0.2203  0.0110  0.2314  1012.1960  0.185458 -387.058162 -387.050846 -387.049902 -387.089306  30.860 -2018.151148 -2032.224920 -2044.079820 -1875.068428
38363    gdb_38364                 C1C2CN1CC=CCO2       2.47714    1.965110    1.394510   0.5244   80.45 -0.2080 -0.0165  0.1915   978.4426  0.173409 -403.064851 -403.057559 -403.056615 -403.096055  30.380 -1873.744384 -1886.944036 -1898.205940 -1737.076689
38364    gdb_38365                 C1C2CN1CCN=CO2       2.32467    2.101530    1.397510   1.3152   75.77 -0.2110  0.0077  0.2187   965.0622  0.162053 -419.165057 -419.157733 -419.156789 -419.196780  29.222 -1788.020380 -1800.310771 -1810.979679 -1658.055736
38365    gdb_38366                 C1C2COC=NCC1O2       2.62825    2.083150    1.500220   1.6672   72.72 -0.2238  0.0019  0.2257   909.1693  0.149949 -439.040766 -439.033928 -439.032984 -439.071577  28.061 -1722.297597 -1734.004405 -1744.080317 -1598.498229
38366    gdb_38367                  C1C2CC1CCCCC2       1.93827    1.890510    1.203760   0.0548   90.76 -0.2679  0.0734  0.3412  1171.3752  0.233404 -352.357460 -352.349307 -352.348363 -352.389525  34.083 -2341.953949 -2359.057335 -2373.284219 -2172.963266
38367    gdb_38368                  C1C2CC1CCOCC2       2.02923    2.004160    1.276600   1.1041   84.38 -0.2386  0.0770  0.3156  1093.4807  0.209631 -388.279772 -388.271977 -388.271033 -388.311539  32.298 -2156.870797 -2172.421098 -2185.461990 -2000.808054
38368    gdb_38369                  C1C2CC1COCCC2       2.03928    1.957840    1.260940   1.0967   84.44 -0.2398  0.0745  0.3143  1101.8768  0.209220 -388.278746 -388.270832 -388.269888 -388.310675  32.556 -2156.226973 -2171.702600 -2184.743492 -2000.265886
38369    gdb_38370                  C1C2CC1COCOC2       2.13399    2.023290    1.309930   2.1424   77.47 -0.2536  0.0696  0.3231  1038.9466  0.185550 -424.204866 -424.197262 -424.196318 -424.236647  30.760 -1973.533375 -1987.425797 -1999.280697 -1830.594355
38370    gdb_38371                  C1C2CC1OCCCC2       1.98859    1.984100    1.249490   1.3201   84.08 -0.2337  0.0725  0.3062  1107.5627  0.209131 -388.277137 -388.269236 -388.268292 -388.309029  32.740 -2155.217311 -2170.701096 -2183.741988 -1999.233006
38371    gdb_38372                  C1C2CC1OCCCO2       2.08402    2.039750    1.296550   0.9031   77.50 -0.2346  0.0677  0.3023  1045.4237  0.184738 -424.196192 -424.188501 -424.187557 -424.228028  31.428 -1968.090362 -1981.928191 -1993.783091 -1825.185855
38372    gdb_38373                  C1C2CC1OCCOC2       2.09634    2.051550    1.308530   0.9651   77.76 -0.2316  0.0717  0.3033  1039.6379  0.184930 -424.197569 -424.189916 -424.188972 -424.229302  31.206 -1968.954442 -1982.816116 -1994.671016 -1825.985302
38373    gdb_38374                  C1C2CC1OCOCC2       2.09851    2.085100    1.324010   2.0235   77.22 -0.2464  0.0768  0.3232  1032.6438  0.185574 -424.206473 -424.198963 -424.198018 -424.238031  30.849 -1974.541782 -1988.493190 -2000.347462 -1831.462828
38374    gdb_38375                  C1C2CCCCCC1O2       2.00065    1.999540    1.248680   1.4428   83.83 -0.2385  0.0722  0.3107  1110.2763  0.209301 -388.289528 -388.281506 -388.280562 -388.321708  32.577 -2162.992775 -2178.400631 -2191.441523 -2007.189193
38375    gdb_38376                  C1C2CCCOCC1O2       2.12052    2.024900    1.296540   2.3593   77.51 -0.2374  0.0689  0.3063  1049.1930  0.185299 -424.204850 -424.197130 -424.196186 -424.236775  30.933 -1973.523335 -1987.342966 -1999.197866 -1830.674676
38376    gdb_38377                  C1C2CCOCCC1O2       2.12832    2.094250    1.328960   0.5634   77.35 -0.2336  0.0754  0.3091  1032.5173  0.185499 -424.212239 -424.204566 -424.203622 -424.244123  30.825 -1978.159999 -1992.009123 -2003.864023 -1835.285612
38377    gdb_38378                  C1C2CN1CCOCO2       2.17488    2.140990    1.360680   1.4240   74.18 -0.2045  0.0710  0.2755   993.9617  0.173774 -440.237350 -440.229992 -440.229048 -440.268759  29.974 -1845.313206 -1858.470815 -1869.732719 -1708.518127
38378    gdb_38379                  C1C2COCOCC1O2       2.19495    2.096570    1.339740   3.3130   70.76 -0.2480  0.0626  0.3105   992.4869  0.161332 -460.125762 -460.118264 -460.117320 -460.157657  29.274 -1787.561670 -1799.742875 -1810.411783 -1657.809125
38379    gdb_38380            C1C2CC3(C12)C1CCC31       4.10754    1.233310    1.190470   0.3022   86.37 -0.2328  0.0957  0.3285  1140.9628  0.184198 -349.891532 -349.884052 -349.883108 -349.923249  30.862 -2050.265176 -2064.236664 -2076.091564 -1907.798042
38380    gdb_38381            C1C2CC3(C12)C1COC31       4.30351    1.239300    1.200090   1.8897   79.26 -0.2196  0.0765  0.2961  1096.3011  0.160195 -385.804792 -385.797575 -385.796631 -385.836362  29.255 -1859.501812 -1871.860602 -1882.529510 -1730.057373
38381    gdb_38382            C1C2CC3(C4COC34)N12       4.34161    1.289920    1.242120   0.9528   75.46 -0.2258  0.0652  0.2910  1051.8376  0.148545 -401.842936 -401.835876 -401.834932 -401.874313  28.383 -1734.833344 -1746.401473 -1756.477385 -1611.645170
38382    gdb_38383              C1C2N1CC21C2CCC12       3.80834    1.317370    1.218800   1.7792   82.53 -0.2240  0.0801  0.3041  1097.7941  0.172733 -365.927966 -365.920636 -365.919692 -365.959619  29.841 -1924.523667 -1937.700101 -1948.962005 -1788.393747
38383    gdb_38384              C1C2N1CC21C2COC12       4.00636    1.315840    1.224190   2.3654   75.54 -0.2305  0.0698  0.3003  1056.6960  0.148627 -401.841280 -401.834192 -401.833248 -401.872826  28.275 -1733.794189 -1745.344747 -1755.420659 -1610.712064
38384    gdb_38385            C1C2OC3(C12)C1CCC31       4.30739    1.287130    1.255190   1.5345   79.42 -0.2250  0.0770  0.3020  1075.8936  0.160012 -385.809507 -385.802269 -385.801325 -385.841033  29.452 -1862.460517 -1874.806129 -1885.475037 -1732.988468
38385    gdb_38386            C1C2OC3(C12)C1COC31       4.54347    1.283580    1.252850   2.9742   72.38 -0.2226  0.0564  0.2790  1038.5562  0.135859 -421.718778 -421.711799 -421.710855 -421.750151  27.871 -1669.194020 -1679.924424 -1689.407340 -1552.740900
38386    gdb_38387              C1CC2C1C21CC2NC12       4.18322    1.235850    1.192940   1.6016   83.12 -0.2226  0.0842  0.3068  1119.3508  0.172796 -365.928266 -365.920929 -365.919984 -365.959874  30.089 -1924.711920 -1937.883961 -1949.145238 -1788.553762
38387    gdb_38388              C1CC2C1C21CC2OC12       4.23048    1.236040    1.193370   1.9066   78.96 -0.2469  0.0882  0.3351  1099.6163  0.160009 -385.812197 -385.804949 -385.804005 -385.843785  29.357 -1864.148516 -1876.487853 -1887.156761 -1734.715373
38388    gdb_38389              C1CN2C1C21CC2NC12       4.29258    1.273300    1.230670   2.6501   79.30 -0.2260  0.0775  0.3034  1079.4915  0.161156 -381.967396 -381.960234 -381.959290 -381.998802  29.218 -1800.662176 -1813.054851 -1823.723759 -1670.754635
38389    gdb_38390              C1CN2C1C21CC2OC12       4.33913    1.274320    1.231750   3.1719   75.13 -0.2320  0.0810  0.3130  1059.7788  0.148351 -401.850707 -401.843628 -401.842684 -401.882110  28.488 -1739.709717 -1751.265922 -1761.341834 -1616.537858
38390    gdb_38391              C1OC2C1C21CC2NC12       4.38945    1.240900    1.201320   3.1955   76.02 -0.2192  0.0725  0.2917  1075.5377  0.148673 -401.841090 -401.833986 -401.833042 -401.872609  28.529 -1733.674963 -1745.215481 -1755.291393 -1610.575895
38391    gdb_38392              C1OC2C1C21CC2OC12       4.44334    1.241010    1.201240   2.8661   71.90 -0.2319  0.0654  0.2973  1056.0247  0.135890 -421.724709 -421.717697 -421.716753 -421.756207  27.785 -1672.915776 -1683.625472 -1693.108388 -1556.541095
38392    gdb_38393            C1C2CC3(CC4CC34)C12       3.81871    1.276000    1.258020   0.3012   85.84 -0.2435  0.0937  0.3372  1110.0026  0.184148 -349.893713 -349.886308 -349.885364 -349.925317  30.894 -2051.633773 -2065.652324 -2077.507224 -1909.095731
38393    gdb_38394            C1C2CC3(CC4NC34)C12       3.88706    1.282670    1.264430   1.5449   82.53 -0.2225  0.0855  0.3080  1086.4944  0.172744 -365.931488 -365.924204 -365.923259 -365.963029  30.147 -1926.733754 -1939.939053 -1951.200330 -1790.533553
38394    gdb_38395            C1C2CC3(CC4NC34)N12       3.89910    1.339830    1.320250   1.2338   78.87 -0.2281  0.0760  0.3041  1039.6994  0.161018 -381.971967 -381.964825 -381.963881 -382.003323  29.348 -1803.530519 -1815.935745 -1826.604653 -1673.591603
38395    gdb_38396            C1C2CC3(CC4OC34)C12       3.93652    1.285170    1.267200   1.9808   78.43 -0.2419  0.0829  0.3248  1066.4531  0.159935 -385.815141 -385.807936 -385.806992 -385.846680  29.425 -1865.995903 -1878.362223 -1889.031131 -1736.532011
38396    gdb_38397            C1C2CC3(CC4OC34)N12       3.94797    1.342600    1.323050   0.9661   74.76 -0.2366  0.0769  0.3135  1020.0504  0.148254 -401.854887 -401.847836 -401.846892 -401.886226  28.596 -1742.332704 -1753.906480 -1763.982392 -1619.120685
38397    gdb_38398            C1C2CC3(CN4CC34)C12       3.97637    1.269070    1.254060   1.6883   82.03 -0.2276  0.0798  0.3075  1091.2581  0.172587 -365.930793 -365.923532 -365.922588 -365.962311  29.934 -1926.297635 -1939.517367 -1950.779271 -1790.083002
38398    gdb_38399            C1C2CC3(OC4CC34)C12       4.06590    1.310560    1.289490   1.4038   78.74 -0.2308  0.0794  0.3103  1058.4216  0.159786 -385.815015 -385.807832 -385.806888 -385.846441  29.592 -1865.916837 -1878.296962 -1888.965870 -1736.382036
38399    gdb_38400              C1C2N1CC21CC2NC12       4.02727    1.281270    1.264150   2.2385   78.88 -0.2285  0.0771  0.3055  1066.2552  0.161154 -381.968959 -381.961809 -381.960865 -382.000437  29.202 -1801.642972 -1814.043178 -1824.712086 -1671.780612
38400    gdb_38401              C1C2N1CC21CC2OC12       4.07760    1.282700    1.267380   2.0854   74.81 -0.2354  0.0771  0.3125  1046.5075  0.148317 -401.852288 -401.845217 -401.844273 -401.883762  28.483 -1740.701808 -1752.263034 -1762.338946 -1617.574502
38401    gdb_38402              C1C2N1CC21CN2CC12       4.16008    1.258580    1.244510   1.2351   78.19 -0.2286  0.0687  0.2972  1074.5302  0.161027 -381.967109 -381.959979 -381.959035 -381.998576  28.985 -1800.482081 -1812.894836 -1823.563744 -1670.612818
38402    gdb_38403              C1C2NC2C11CC2NC12       4.17347    1.310060    1.202600   2.7817   79.22 -0.2225  0.0828  0.3052  1071.7554  0.161285 -381.968971 -381.961794 -381.960850 -382.000455  29.422 -1801.650503 -1814.033765 -1824.702673 -1671.791908
38403    gdb_38404              C1C2NC2C11CC2OC12       4.22305    1.311510    1.204600   2.6384   75.08 -0.2312  0.0792  0.3103  1051.7212  0.148456 -401.852463 -401.845365 -401.844420 -401.883954  28.697 -1740.811622 -1752.355906 -1762.431190 -1617.694984
38404    gdb_38405              C1C2OC2C11CC2OC12       4.27253    1.312140    1.205730   1.6202   71.01 -0.2524  0.0807  0.3331  1032.2189  0.135622 -421.735655 -421.728635 -421.727690 -421.767151  27.977 -1679.784490 -1690.489166 -1699.971454 -1563.408553
38405    gdb_38406            C1C2OC3(CC4NC34)C12       4.11848    1.324960    1.297400   2.9948   75.66 -0.2263  0.0736  0.2999  1034.7594  0.148325 -401.850984 -401.843931 -401.842987 -401.882336  28.821 -1739.883537 -1751.456058 -1761.531970 -1616.679675
38406    gdb_38407            C1C2OC3(CC4OC34)C12       4.17333    1.328770    1.301280   3.3337   71.57 -0.2371  0.0689  0.3060  1014.4661  0.135568 -421.733955 -421.726998 -421.726054 -421.765288  28.050 -1678.717724 -1689.461933 -1698.944849 -1562.239504
38407    gdb_38408            C1C2OC3(CN4CC34)C12       4.21032    1.313080    1.297670   1.5603   75.21 -0.2352  0.0694  0.3047  1035.4586  0.148331 -401.852557 -401.845533 -401.844589 -401.883903  28.562 -1740.870608 -1752.461327 -1762.537239 -1617.662981
38408    gdb_38409             C1C2CC3(CC=CC3)C12       3.59439    1.325510    1.220160   0.2238   86.42 -0.2346  0.0299  0.2644  1112.5796  0.184486 -349.936789 -349.929294 -349.928350 -349.968548  30.997 -2078.664351 -2092.626426 -2104.481326 -1936.223573
38409    gdb_38410             C1C2CC3(CN=CO3)C12       4.04860    1.343930    1.239000   2.0873   75.35 -0.2434  0.0270  0.2704  1045.0695  0.149575 -401.935423 -401.928248 -401.927304 -401.967433  28.259 -1792.869769 -1804.365734 -1814.441646 -1670.078808
38410    gdb_38411               C1C2N1CC21CC=CC1       3.76191    1.314030    1.208730   1.6190   82.60 -0.2294  0.0234  0.2528  1096.5179  0.172923 -365.974068 -365.966690 -365.965746 -366.005859  30.039 -1953.453087 -1966.599401 -1977.861305 -1817.409764
38411    gdb_38412               C1C2N1CC21CN=CO1       4.22814    1.332760    1.224850   0.9426   71.34 -0.2406  0.0187  0.2593  1029.3800  0.137844 -417.968786 -417.961777 -417.960833 -418.000503  27.383 -1665.201181 -1675.912132 -1685.395048 -1548.603733
38412    gdb_38413               C1C2NC2C11CN=CO1       4.08522    1.356080    1.243190   2.8642   71.64 -0.2387  0.0260  0.2647  1021.0644  0.138055 -417.971136 -417.964104 -417.963159 -418.002893  27.586 -1666.675827 -1677.372345 -1686.854634 -1550.103480
38413    gdb_38414               C1C2OC2C11CC=CC1       3.68007    1.351030    1.238120   1.7661   79.09 -0.2393  0.0248  0.2641  1063.7214  0.160257 -385.860261 -385.852964 -385.852020 -385.891936  29.533 -1894.309109 -1906.617698 -1917.286606 -1764.930558
38414    gdb_38415               C1C2OC2C11CN=CO1       4.12989    1.361270    1.247860   2.1907   67.70 -0.2473  0.0190  0.2662  1000.4975  0.125200 -437.853593 -437.846637 -437.845693 -437.885356  26.857 -1605.187475 -1615.043131 -1623.933051 -1495.356457
38415    gdb_38416             C1C2OC3(CC=CC3)C12       4.05523    1.332040    1.215760   1.5952   79.45 -0.2303  0.0278  0.2581  1073.8941  0.159982 -385.858778 -385.851418 -385.850473 -385.890727  29.778 -1893.378513 -1905.647569 -1916.315850 -1764.171900
38416    gdb_38417              C1C2CC3(CCC3)CC12       3.48555    1.246200    1.221660   0.1853   88.04 -0.2608  0.0870  0.3478  1165.6155  0.208592 -351.149075 -351.141239 -351.140295 -351.181122  32.538 -2211.533106 -2227.058306 -2240.099198 -2055.902089
38417    gdb_38418              C1C2CC3(CCC3)CN12       3.60970    1.247500    1.233110   1.5703   84.47 -0.2232  0.0836  0.3067  1139.7599  0.196914 -367.185603 -367.177873 -367.176929 -367.217663  31.623 -2085.850584 -2100.553120 -2113.001016 -1936.605098
38418    gdb_38419              C1C2CC3(CCC3)OC12       3.69086    1.278190    1.264430   1.1556   81.23 -0.2248  0.0840  0.3088  1112.3945  0.184252 -387.073138 -387.065522 -387.064578 -387.105092  31.238 -2027.548722 -2041.434242 -2053.289142 -1884.974285
38419    gdb_38420              C1C2CC3(CCO3)CC12       3.56330    1.305540    1.296660   1.6745   81.24 -0.2385  0.0783  0.3168  1097.3717  0.184668 -387.078422 -387.070740 -387.069796 -387.110691  30.952 -2030.864480 -2044.708584 -2056.563484 -1888.487708
38420    gdb_38421              C1C2CC3(CCO3)CN12       3.68355    1.314300    1.300730   2.2247   77.65 -0.2207  0.0762  0.2969  1072.5130  0.172943 -403.114530 -403.106967 -403.106023 -403.146758  30.060 -1904.918404 -1917.948001 -1929.209905 -1768.893278
38421    gdb_38422              C1C2CC3(COC3)CC12       3.61142    1.230200    1.228180   2.0603   80.48 -0.2427  0.0686  0.3113  1123.5649  0.184874 -387.068754 -387.061075 -387.060131 -387.101159  30.663 -2024.797723 -2038.643709 -2050.498609 -1882.506292
38422    gdb_38423              C1C2CC3(COC3)CN12       3.74419    1.236230    1.228500   1.1708   76.98 -0.2335  0.0609  0.2944  1099.8922  0.173181 -403.104547 -403.097003 -403.096059 -403.136849  29.746 -1898.653981 -1911.695501 -1922.957405 -1762.675291
38423    gdb_38424              C1C2CC3(COC3)OC12       3.83616    1.265270    1.259710   2.5172   73.69 -0.2374  0.0655  0.3028  1073.7252  0.160354 -422.990171 -422.982698 -422.981754 -423.022377  29.459 -1839.152950 -1851.350470 -1862.019378 -1709.851583
38424    gdb_38425              C1CC2(C1)CC1OC1C2       3.55387    1.285020    1.257020   1.7539   80.87 -0.2531  0.0878  0.3409  1108.1490  0.184367 -387.077558 -387.069968 -387.069024 -387.109488  30.939 -2030.322312 -2044.224147 -2056.079047 -1887.732815
38425    gdb_38426              C1CC2(CC3NC3C2)O1       3.71112    1.275720    1.267540   1.6578   77.58 -0.2364  0.0725  0.3088  1088.1230  0.173266 -403.119959 -403.112399 -403.111455 -403.152285  30.141 -1908.325150 -1921.356629 -1932.618533 -1772.361520
38426    gdb_38427              C1CC2(CC3OC3C2)O1       3.74464    1.287760    1.276460   0.2345   73.59 -0.2437  0.0766  0.3204  1064.4271  0.160433 -423.004436 -422.996960 -422.996015 -423.036773  29.376 -1848.104366 -1860.300004 -1870.968284 -1718.885203
38427    gdb_38428                C1OCC11CC2OC2C1       3.68430    1.268950    1.266010   2.8277   73.44 -0.2432  0.0745  0.3177  1066.1326  0.160623 -422.997070 -422.989600 -422.988656 -423.029608  29.058 -1843.482135 -1855.681537 -1866.350445 -1714.389101
38428    gdb_38429             C1C2CC3(CCC=C3)C12       3.86180    1.267140    1.162790   0.3034   87.97 -0.2317  0.0260  0.2576  1146.1423  0.184744 -349.937388 -349.929842 -349.928898 -349.969276  31.015 -2079.040228 -2092.970301 -2104.825201 -1936.680399
38429    gdb_38430             C1C2CC3(COC=N3)C12       4.04698    1.322110    1.219240   1.5198   76.01 -0.2438  0.0221  0.2659  1055.0130  0.149733 -401.931486 -401.924296 -401.923352 -401.963566  28.225 -1790.399266 -1801.885818 -1811.961730 -1667.652231
38430    gdb_38431             C1C2CC3(OCC=C3)C12       3.97335    1.324910    1.213280   1.1415   81.68 -0.2247  0.0157  0.2404  1084.3364  0.160220 -385.861622 -385.854222 -385.853278 -385.893546  29.710 -1895.163149 -1907.407104 -1918.076012 -1765.940848
38431    gdb_38432               C1C2N1CC21CCC=C1       3.98745    1.263920    1.154400   1.7879   84.18 -0.2251  0.0210  0.2462  1128.1026  0.173091 -365.975525 -365.968015 -365.967071 -366.007707  30.115 -1954.367368 -1967.430850 -1978.692754 -1818.569400
38432    gdb_38433               C1C2N1CC21COC=N1       4.20638    1.318780    1.210020   2.4302   72.11 -0.2372  0.0145  0.2517  1036.1983  0.138071 -417.967454 -417.960440 -417.959496 -417.999172  27.329 -1664.365339 -1675.073152 -1684.556068 -1547.768519
38433    gdb_38434               C1C2N1CC21OCC=C1       4.10863    1.335330    1.219240   2.0064   77.88 -0.2308  0.0091  0.2399  1058.3078  0.148844 -401.900685 -401.893456 -401.892512 -401.932458  28.649 -1771.071361 -1782.533441 -1792.609353 -1648.131681
38434    gdb_38435               C1C2NC2C11CCC=C1       3.75153    1.300700    1.188660   1.4559   84.63 -0.2238  0.0254  0.2492  1112.6547  0.173217 -365.976907 -365.969426 -365.968481 -366.008874  30.337 -1955.234585 -1968.316265 -1979.577542 -1819.301703
38435    gdb_38436               C1C2NC2C11COC=N1       4.06666    1.344330    1.230610   1.1344   72.36 -0.2346  0.0213  0.2560  1026.6269  0.138322 -417.970811 -417.963768 -417.962824 -418.002602  27.516 -1666.471886 -1677.161502 -1686.644418 -1549.920875
38436    gdb_38437               C1C2NC2C11OCC=C1       4.03778    1.335280    1.225460   2.7213   78.46 -0.2195  0.0144  0.2339  1058.7674  0.148814 -401.898579 -401.891321 -401.890377 -401.930357  28.917 -1769.749828 -1781.193709 -1791.269621 -1646.813284
38437    gdb_38438               C1C2OC2C11CCC=C1       3.78776    1.308130    1.194540   1.6821   80.58 -0.2332  0.0184  0.2516  1090.4795  0.160372 -385.861040 -385.853635 -385.852691 -385.892999  29.628 -1894.797938 -1907.038757 -1917.707665 -1765.597600
38438    gdb_38439               C1C2OC2C11COC=N1       4.11386    1.348030    1.234900   0.5473   68.41 -0.2442  0.0139  0.2581  1006.3866  0.125466 -437.853673 -437.846708 -437.845764 -437.885457  26.791 -1605.237675 -1615.087684 -1623.977604 -1495.419835
38439    gdb_38440               C1C2OC2C11OCC=C1       4.07811    1.341360    1.230790   3.1528   74.46 -0.2265  0.0075  0.2340  1037.4280  0.135973 -421.782307 -421.775129 -421.774184 -421.814083  28.197 -1709.059040 -1719.664569 -1729.146858 -1592.858805
38440    gdb_38441             C1C2OC3(CCC=C3)C12       3.94844    1.315530    1.205930   1.6966   81.03 -0.2269  0.0125  0.2394  1090.2177  0.160398 -385.859818 -385.852442 -385.851498 -385.891771  29.705 -1894.031122 -1906.290138 -1916.959046 -1764.827019
38441    gdb_38442              C1C2CC3(CCCC3)C12       3.58650    1.245340    1.153830   0.2146   88.15 -0.2472  0.0797  0.3268  1188.2085  0.208474 -351.143804 -351.135709 -351.134765 -351.176907  32.571 -2208.225506 -2223.588182 -2236.629074 -2053.257139
38442    gdb_38443              C1C2CC3(CCCO3)C12       3.53421    1.314400    1.235410   1.5749   82.01 -0.2345  0.0852  0.3197  1118.7275  0.184383 -387.072371 -387.064582 -387.063637 -387.104938  31.080 -2027.067423 -2040.844383 -2052.698656 -1884.877649
38443    gdb_38444              C1C2CC3(CCOC3)C12       3.76179    1.253310    1.163990   1.8697   81.27 -0.2372  0.0811  0.3183  1139.7304  0.184566 -387.062752 -387.054897 -387.053953 -387.095491  30.899 -2021.031414 -2034.766958 -2046.621859 -1878.949571
38444    gdb_38445              C1C2CC3(CCOC3)N12       3.56303    1.322860    1.243300   2.0844   77.74 -0.2364  0.0797  0.3162  1086.0473  0.172822 -403.103670 -403.095997 -403.095053 -403.136632  30.106 -1898.103656 -1911.064227 -1922.326131 -1762.539122
38445    gdb_38446              C1C2CC3(COCO3)C12       3.96126    1.292140    1.189260   1.3852   74.79 -0.2479  0.0841  0.3320  1090.0026  0.160652 -422.994164 -422.986635 -422.985690 -423.026762  29.284 -1841.658594 -1853.820973 -1864.489254 -1712.603210
38446    gdb_38447                C1C2N1CC21CCCC1       3.74732    1.234300    1.127250   1.7574   84.50 -0.2274  0.0725  0.2999  1178.7614  0.196999 -367.181051 -367.173153 -367.172209 -367.214300  31.533 -2082.994163 -2097.591277 -2110.039173 -1934.494785
38447    gdb_38448                C1C2N1CC21CCCO1       3.86144    1.268620    1.179120   2.9373   78.07 -0.2280  0.0737  0.3018  1121.4807  0.172723 -403.106263 -403.098594 -403.097650 -403.139476  30.147 -1899.730787 -1912.693868 -1923.955772 -1764.323757
38448    gdb_38449                C1C2N1CC21CCOC1       3.95717    1.231680    1.131540   2.0724   77.51 -0.2349  0.0674  0.3022  1135.1610  0.173211 -403.099335 -403.091688 -403.090744 -403.132497  29.805 -1895.383404 -1908.360291 -1919.622195 -1759.944372
38449    gdb_38450                C1C2N1CC21COCO1       4.03012    1.281360    1.193610   1.7170   70.68 -0.2390  0.0678  0.3067  1070.6077  0.148943 -439.027906 -439.020522 -439.019578 -439.060391  28.390 -1714.227831 -1725.592019 -1735.667931 -1591.478913
38450    gdb_38451                C1C2NC2C11CCCC1       3.37507    1.282540    1.205200   1.5368   85.06 -0.2243  0.0843  0.3086  1150.4186  0.196975 -367.183217 -367.175261 -367.174317 -367.216386  31.853 -2084.353347 -2098.914066 -2111.361962 -1935.803769
38451    gdb_38452                C1C2NC2C11CCCO1       3.64042    1.328590    1.203570   0.8879   78.54 -0.2266  0.0821  0.3087  1102.7951  0.172819 -403.109109 -403.101442 -403.100497 -403.141591  30.436 -1901.516677 -1914.481013 -1925.742290 -1765.650939
38452    gdb_38453                C1C2NC2C11CCOC1       3.52975    1.301050    1.219120   1.4737   78.09 -0.2308  0.0816  0.3124  1099.2869  0.173193 -403.102718 -403.095012 -403.094068 -403.135314  30.138 -1897.506267 -1910.446130 -1921.708034 -1761.712065
38453    gdb_38454                C1C2NC2C11COCO1       3.91295    1.302700    1.211930   2.1257   70.96 -0.2368  0.0716  0.3084  1061.8376  0.149165 -439.030617 -439.023215 -439.022271 -439.063128  28.594 -1715.929008 -1727.281901 -1737.357813 -1593.196405
38454    gdb_38455                C1C2OC2C11CCCC1       3.41134    1.288290    1.209000   1.8244   80.92 -0.2484  0.0779  0.3263  1129.4936  0.184143 -387.067305 -387.059424 -387.058480 -387.100303  31.162 -2023.888462 -2037.607692 -2049.462592 -1881.969144
38455    gdb_38456                C1C2OC2C11CCCO1       3.68031    1.334150    1.207680   1.2635   74.44 -0.2354  0.0786  0.3140  1081.7148  0.160043 -422.992650 -422.985070 -422.984126 -423.025058  29.697 -1840.708545 -1852.838922 -1863.507830 -1711.533935
38456    gdb_38457                C1C2OC2C11CCOC1       3.58140    1.302250    1.221150   1.4770   74.01 -0.2492  0.0781  0.3274  1079.9257  0.160313 -422.986216 -422.978572 -422.977628 -423.018916  29.434 -1836.671152 -1848.761368 -1859.430276 -1707.679775
38457    gdb_38458                C1C2OC2C11COCO1       3.95412    1.306590    1.215960   1.1140   66.98 -0.2512  0.0764  0.3276  1041.2907  0.136328 -458.913304 -458.905966 -458.905022 -458.945899  27.868 -1654.584983 -1665.089484 -1674.572400 -1538.642655
38458    gdb_38459              C1C2OC3(CCCC3)C12       3.80975    1.283490    1.170540   1.4736   81.40 -0.2277  0.0786  0.3063  1139.7640  0.184052 -387.067036 -387.059249 -387.058305 -387.099774  31.307 -2023.719663 -2037.497878 -2049.352778 -1881.637192
38459    gdb_38460              C1C2OC3(CCOC3)C12       3.97730    1.285220    1.174910   2.1497   74.22 -0.2369  0.0738  0.3107  1095.3026  0.160140 -422.984297 -422.976723 -422.975779 -423.017113  29.635 -1835.466963 -1847.601104 -1858.270012 -1706.548376
38460    gdb_38461            C1C2C3CC4(CN1C24)O3       3.04624    2.144500    1.777940   1.7491   75.55 -0.2236  0.0122  0.2357   828.9955  0.149255 -401.762748 -401.756646 -401.755701 -401.792637  27.107 -1684.514653 -1696.683935 -1706.759219 -1560.392745
38461    gdb_38462              C1C2CC11CC3OC2C13       2.95567    2.197890    1.802990   1.6391   79.54 -0.2372  0.0625  0.2997   840.8494  0.162108 -385.747889 -385.742027 -385.741083 -385.777538  26.880 -1823.794668 -1837.003732 -1847.672640 -1693.144784
38462    gdb_38463            C1C2CC34CC(C3)C1C24       2.83552    2.144920    1.727580   0.2136   86.79 -0.2326  0.0794  0.3120   892.3126  0.186453 -349.830759 -349.824681 -349.823737 -349.860547  28.201 -2012.129571 -2026.980827 -2038.835727 -1868.451973
38463    gdb_38464            C1C2CC34CC(O3)C1C24       2.93952    2.247510    1.805270   1.4381   79.18 -0.2267  0.0635  0.2902   840.7945  0.161788 -385.773640 -385.767701 -385.766757 -385.803337  27.073 -1839.953652 -1853.114398 -1863.783306 -1709.333888
38464    gdb_38465            C1C2OC34CC(C3)C1C24       2.90962    2.189270    1.781000   2.0227   78.83 -0.2319  0.0475  0.2794   846.7370  0.162055 -385.737693 -385.731808 -385.730863 -385.767370  27.024 -1817.396586 -1830.591218 -1841.259498 -1686.764272
38465    gdb_38466            C1C2OC34CC(C3)N1C24       2.93440    2.269500    1.820420   0.8818   74.97 -0.2164  0.0298  0.2462   818.4931  0.149904 -401.761253 -401.755397 -401.754453 -401.790923  26.525 -1683.576527 -1695.900176 -1705.976088 -1559.317194
38466    gdb_38467            C1C2OC34CN(C3)C1C24       3.02401    2.185480    1.800630   1.3657   75.34 -0.2298  0.0254  0.2552   823.3961  0.150024 -401.761693 -401.755777 -401.754833 -401.791452  26.543 -1683.852631 -1696.138629 -1706.214541 -1559.649147
38467    gdb_38468            C1C2OC3C4CC1(O4)C23       3.01234    2.233830    1.835740   1.0837   71.84 -0.2334  0.0195  0.2529   800.9402  0.136843 -421.649928 -421.644045 -421.643101 -421.679630  26.304 -1625.990026 -1637.408179 -1646.891095 -1508.488338
38468    gdb_38469            C1C2C3C4CC3(C4)CN12       3.53636    1.625350    1.498040   1.3826   82.59 -0.2238  0.0874  0.3111   959.0073  0.174906 -365.908934 -365.902555 -365.901611 -365.939154  28.168 -1912.580916 -1926.354111 -1937.616015 -1775.551776
38469    gdb_38470            C1C2C3C4CC3(CN12)O4       3.62767    1.639630    1.516610   1.9532   75.07 -0.2373  0.0635  0.3008   917.5077  0.149903 -401.814560 -401.808229 -401.807285 -401.844784  27.374 -1717.027149 -1729.052731 -1739.128643 -1593.115457
38470    gdb_38471              C1C2CC11CC3OC3C21       3.48187    1.690540    1.531130   1.6746   78.86 -0.2504  0.0876  0.3380   928.8173  0.162240 -385.806650 -385.800410 -385.799466 -385.836795  27.355 -1860.667724 -1873.639590 -1884.308498 -1730.329085
38471    gdb_38472            C1C2CC34CC(C3)C4C12       3.40660    1.619720    1.473770   0.3762   86.14 -0.2490  0.0915  0.3405   986.5616  0.186519 -349.875610 -349.869095 -349.868151 -349.905921  29.069 -2040.273977 -2054.851012 -2066.705912 -1896.924566
38472    gdb_38473            C1C2CC34CC(C3)C4N12       3.44809    1.667610    1.512020   1.5240   82.56 -0.2196  0.0931  0.3127   953.9661  0.174520 -365.906133 -365.899696 -365.898752 -365.936396  28.387 -1910.823263 -1924.560063 -1935.821967 -1773.821106
38473    gdb_38474            C1C2CC34CC(O3)C4C12       3.49974    1.709330    1.549480   1.7820   78.75 -0.2298  0.0820  0.3118   926.6434  0.161683 -385.800800 -385.794414 -385.793470 -385.831019  28.034 -1856.996796 -1869.877046 -1880.545954 -1726.704593
38474    gdb_38475            C1C2CC34CC(O3)C4N12       3.54721    1.763850    1.591840   1.6350   75.22 -0.2172  0.0752  0.2924   893.7072  0.149708 -401.832746 -401.826458 -401.825514 -401.862895  27.287 -1728.439028 -1740.491593 -1750.567505 -1604.480272
38475    gdb_38476              C1C2OC11CC3NC3C21       3.53821    1.679760    1.529410   2.9536   75.14 -0.2287  0.0656  0.2944   911.6630  0.150174 -401.827449 -401.821171 -401.820227 -401.857625  27.336 -1725.115112 -1737.173953 -1747.249865 -1601.173300
38476    gdb_38477              C1C2OC11CC3OC3C21       3.57175    1.705390    1.550220   1.5204   71.18 -0.2359  0.0686  0.3046   887.3530  0.137305 -421.712017 -421.705832 -421.704887 -421.742160  26.555 -1664.951432 -1676.180078 -1685.662366 -1547.726476
38477    gdb_38478            C1C2OC34CC(C3)C4C12       3.56631    1.674820    1.539560   1.2322   78.56 -0.2366  0.0846  0.3212   931.1250  0.162226 -385.791066 -385.784818 -385.783874 -385.821170  27.720 -1850.888624 -1863.855470 -1874.524378 -1720.524256
38478    gdb_38479            C1C2OC34CN(C3)C4C12       3.65526    1.687830    1.542480   1.3415   75.22 -0.2346  0.0622  0.2968   909.6068  0.150429 -401.814628 -401.808433 -401.807489 -401.844715  27.101 -1717.069819 -1729.180743 -1739.256655 -1593.072159
38479    gdb_38480              C1N2CC11CC3NC3C21       3.53170    1.683190    1.515470   2.9594   79.24 -0.2148  0.0713  0.2860   930.9780  0.163310 -381.942298 -381.936034 -381.935090 -381.972445  27.505 -1784.912955 -1797.869133 -1808.538041 -1654.215380
38480    gdb_38481              C1N2CC11CC3OC3C21       3.56796    1.708890    1.536670   2.7340   75.20 -0.2238  0.0635  0.2873   906.4726  0.150444 -401.827017 -401.820849 -401.819905 -401.857128  26.713 -1724.844028 -1736.971895 -1747.047807 -1600.861428
38481    gdb_38482              C1C23CC4NC4C12CO3       3.36531    1.701590    1.579060   2.5669   73.51 -0.2171  0.0616  0.2787   907.2881  0.150196 -401.867289 -401.860742 -401.859797 -401.897741  27.820 -1750.115071 -1762.005111 -1772.080396 -1626.346451
38482    gdb_38483              C1C23CC4OC4C12CO3       3.39455    1.721290    1.593980   1.2735   69.64 -0.2249  0.0540  0.2789   885.0257  0.137448 -421.751609 -421.745153 -421.744208 -421.782033  27.021 -1689.795768 -1700.854359 -1710.336648 -1572.747142
38483    gdb_38484              C1C23CCC12C1OC1C3       3.28836    1.685580    1.539390   1.8616   77.14 -0.2189  0.0721  0.2910   937.9646  0.161511 -385.839104 -385.832382 -385.831438 -385.869724  28.564 -1881.032901 -1893.702308 -1904.371216 -1750.992328
38484    gdb_38485              C1C23COC12C1NC1C3       3.28402    1.724330    1.588750   2.0912   73.47 -0.2162  0.0562  0.2724   906.6756  0.150066 -401.865769 -401.859198 -401.858254 -401.896254  27.865 -1749.161257 -1761.036238 -1771.112150 -1625.413345
38485    gdb_38486              C1C23COC12C1OC1C3       3.31632    1.743540    1.604140   1.9612   69.60 -0.2253  0.0517  0.2769   884.4756  0.137319 -421.749781 -421.743302 -421.742358 -421.780234  27.063 -1688.648682 -1699.692840 -1709.175756 -1571.618253
38486    gdb_38487            C1C2CC34CC3(CC4)C12       3.20068    1.635900    1.502030   0.4775   84.23 -0.2092  0.0823  0.2914   990.1439  0.185437 -349.908860 -349.901856 -349.900912 -349.939656  30.328 -2061.138652 -2075.408834 -2087.263734 -1918.093583
38487    gdb_38488            C1C2CC34CC3(CC4)N12       3.23617    1.695270    1.555930   1.3173   80.87 -0.2109  0.0722  0.2831   953.8385  0.173476 -365.943782 -365.936897 -365.935953 -365.974482  29.549 -1934.448350 -1947.904025 -1959.165929 -1797.720414
38488    gdb_38489            C1C2CC34CC3(CO4)C12       3.30856    1.666490    1.554190   1.7676   76.57 -0.2152  0.0632  0.2784   936.8872  0.161481 -385.822218 -385.815492 -385.814548 -385.852805  28.750 -1870.436784 -1883.103681 -1893.772589 -1740.375504
38489    gdb_38490            C1C2CC34CC3(CO4)N12       3.35026    1.721510    1.606940   1.7451   73.19 -0.2134  0.0522  0.2656   902.6004  0.149367 -401.855323 -401.848695 -401.847750 -401.885837  28.041 -1742.606298 -1754.445511 -1764.520795 -1618.876584
38490    gdb_38491            C1C2CC34CC3(OC4)C12       3.22711    1.692270    1.564820   1.7806   76.60 -0.2146  0.0572  0.2718   935.3865  0.161380 -385.821575 -385.814834 -385.813890 -385.852191  28.763 -1870.033296 -1882.690780 -1893.359688 -1739.990213
38491    gdb_38492            C1C2CC34CCC3(N4)C12       3.00531    1.743970    1.578950   1.9654   80.86 -0.2124  0.0839  0.2963   949.5528  0.174310 -365.957944 -365.951085 -365.950141 -365.988682  29.391 -1943.335132 -1956.807123 -1968.069027 -1806.631041
38492    gdb_38493            C1C2CC34CCC3(O4)C12       3.09206    1.745470    1.565650   2.0187   77.23 -0.2379  0.0795  0.3174   937.6338  0.161392 -385.842391 -385.835595 -385.834650 -385.873121  28.788 -1883.095523 -1895.718494 -1906.386775 -1753.123977
38493    gdb_38494              C1C2N1CC13CC21CC3       3.30433    1.651450    1.535310   1.2271   80.70 -0.2074  0.0658  0.2732   960.6666  0.173795 -365.945263 -365.938397 -365.937453 -365.975967  29.399 -1935.377691 -1948.845289 -1960.107193 -1798.652265
38494    gdb_38495              C1C2N1CC13CC21CO3       3.41719    1.682920    1.587580   1.8726   73.07 -0.2154  0.0475  0.2629   908.3482  0.149822 -401.857252 -401.850676 -401.849732 -401.887738  27.802 -1743.816763 -1755.688606 -1765.764518 -1620.069478
38495    gdb_38496              C1C2N1CC13CC21OC3       3.34273    1.704970    1.597350   1.7599   73.09 -0.2152  0.0454  0.2606   907.1755  0.149747 -401.856684 -401.850096 -401.849152 -401.887195  27.802 -1743.460338 -1755.324651 -1765.400563 -1619.728741
38496    gdb_38497              C1C2N1CC13CCC21N3       3.11588    1.746960    1.606730   1.6091   77.10 -0.2223  0.0708  0.2931   922.8477  0.162647 -381.990362 -381.983640 -381.982696 -382.021018  28.475 -1815.073548 -1827.742327 -1838.411235 -1684.695375
38497    gdb_38498              C1C2N1CC13CCC21O3       3.20619    1.750030    1.594970   2.6869   73.64 -0.2394  0.0656  0.3050   910.4381  0.149614 -401.873857 -401.867190 -401.866245 -401.904503  27.905 -1754.236550 -1766.051289 -1776.126574 -1630.589667
38498    gdb_38499            C1C2OC34CC3(CC4)C12       3.32892    1.699330    1.580290   1.3771   77.05 -0.2186  0.0741  0.2927   932.1283  0.160893 -385.822996 -385.816207 -385.815263 -385.853623  29.082 -1870.924986 -1883.552350 -1894.221258 -1740.888806
38499    gdb_38500            C1C2OC34CC3(OC4)C12       3.36328    1.751770    1.643650   1.0560   69.55 -0.2258  0.0441  0.2698   879.6219  0.136852 -421.732482 -421.725983 -421.725038 -421.762893  27.474 -1677.793404 -1688.825012 -1698.307300 -1560.736620
38500    gdb_38501              C1CC23NC12CC1NC31       3.03442    1.774940    1.606150   2.4633   77.88 -0.2147  0.0779  0.2925   923.4105  0.162992 -381.999598 -381.992878 -381.991934 -382.030271  28.520 -1820.869221 -1833.539255 -1844.208163 -1690.501716
38501    gdb_38502              C1CC23NC12CC1OC31       3.06310    1.787080    1.619770   1.3782   73.76 -0.2244  0.0755  0.2999   903.1135  0.150154 -401.882301 -401.875660 -401.874716 -401.912962  27.794 -1759.535236 -1771.366291 -1781.442203 -1635.897765
38502    gdb_38503              C1CC23OC12CC1NC31       3.12329    1.774490    1.591790   1.7750   74.07 -0.2414  0.0751  0.3166   911.7278  0.150041 -401.883853 -401.877179 -401.876235 -401.914540  27.947 -1760.509130 -1772.319477 -1782.395389 -1636.887974
38503    gdb_38504              C1CC23OC12CC1OC31       3.15556    1.784790    1.603050   0.6657   70.07 -0.2522  0.0706  0.3228   891.9672  0.137219 -421.766089 -421.759501 -421.758557 -421.796755  27.201 -1698.882099 -1709.857859 -1719.340775 -1581.985330
38504    gdb_38505             C1C2CC3=C(CCC3)C12       3.47650    1.416440    1.116410   0.0669   88.13 -0.2065  0.0348  0.2412  1147.1890  0.186150 -349.972741 -349.965353 -349.964409 -350.004434  30.227 -2101.224554 -2115.253773 -2127.108673 -1958.742361
38505    gdb_38506             C1C2CC3=C(COC3)C12       3.63594    1.422130    1.128480   1.9861   80.80 -0.2144  0.0242  0.2385  1096.3301  0.162058 -385.886308 -385.879116 -385.878171 -385.917932  28.615 -1910.653836 -1923.028313 -1933.696594 -1781.243282
38506    gdb_38507             C1CC2=C(C1)C1NC1C2       3.55042    1.421210    1.119030   1.3256   84.71 -0.2130  0.0274  0.2404  1125.7443  0.174755 -366.011565 -366.004332 -366.003387 -366.043142  29.399 -1976.982792 -1990.220095 -2001.481371 -1840.805182
38507    gdb_38508             C1CC2=C(C1)C1OC1C2       3.59531    1.424420    1.121570   1.8553   80.37 -0.2223  0.0139  0.2362  1105.3399  0.161967 -385.895098 -385.887947 -385.887003 -385.926646  28.695 -1916.169640 -1928.569845 -1939.238753 -1786.711396
38508    gdb_38509               C1OCC2=C1CC1NC21       3.71972    1.426430    1.130750   2.7477   77.37 -0.2194  0.0167  0.2361  1075.1286  0.150667 -401.924667 -401.917627 -401.916683 -401.956181  27.782 -1786.120282 -1797.700961 -1807.776873 -1663.018077
38509    gdb_38510               C1OCC2=C1CC1OC21       3.76899    1.429890    1.133480   2.0054   73.16 -0.2277  0.0028  0.2305  1054.7684  0.137825 -421.807699 -421.800740 -421.799796 -421.839192  27.081 -1724.992748 -1735.735702 -1745.218618 -1608.614929
38510    gdb_38511             C1C2C=C3CC1N1C2C31       2.62617    2.491510    2.348730   1.5725   78.44 -0.2119 -0.0395  0.1724   762.1616  0.152047 -364.736786 -364.731343 -364.730399 -364.766039  24.979 -1804.899117 -1817.482555 -1827.558467 -1680.634137
38511    gdb_38512             C1C2CC3=CC1C1C2C31       2.56467    2.444590    2.301450   1.3429   82.32 -0.2000 -0.0283  0.1717   786.9379  0.163697 -348.695330 -348.689804 -348.688859 -348.724613  25.833 -1927.489275 -1940.909810 -1951.578090 -1796.865746
38512    gdb_38513             C1C2CC3=CC1N1C2C31       2.62532    2.464250    2.361500   2.2296   78.35 -0.2114 -0.0406  0.1708   763.1116  0.151951 -364.734961 -364.729527 -364.728583 -364.764210  24.972 -1803.753913 -1816.342998 -1826.418910 -1679.486423
38513    gdb_38514             C1C2OC3=NC1C1C2C31       2.66827    2.588070    2.384500   3.4988   69.52 -0.2074 -0.0604  0.1470   723.7023  0.126845 -400.653491 -400.648193 -400.647249 -400.682655  24.148 -1616.297522 -1627.194215 -1636.084135 -1505.091632
38514    gdb_38515             C1C2OC3=NC1C1C2N31       2.72328    2.643540    2.450350   4.0723   65.68 -0.2206 -0.0642  0.1565   699.6207  0.115328 -416.704754 -416.699584 -416.698640 -416.733866  23.075 -1499.861344 -1509.949179 -1518.246103 -1395.000198
38515    gdb_38516             C1C2OC3C=C1C1C2C31       2.65320    2.543070    2.380580   1.3202   75.17 -0.2122 -0.0354  0.1767   741.1877  0.139809 -384.622072 -384.616779 -384.615835 -384.651223  24.375 -1745.185988 -1756.974999 -1766.457915 -1627.594566
38516    gdb_38517               C1C2CC3=CCCC1C23       2.82671    1.899380    1.376690   0.4948   87.44 -0.2253  0.0189  0.2442   997.8950  0.186161 -349.932075 -349.925151 -349.924207 -349.962965  29.640 -2075.706273 -2090.026656 -2101.881556 -1932.720190
38517    gdb_38518               C1C2CC3=CCOC1C23       2.94064    1.967110    1.431650   1.3204   80.28 -0.2355  0.0047  0.2402   938.9815  0.161957 -385.849358 -385.842643 -385.841699 -385.880109  28.241 -1887.467378 -1900.141178 -1910.810086 -1757.509009
38518    gdb_38519               C1C2CCC=C3CN1C23       2.92844    1.918210    1.402430   1.4645   83.57 -0.2152  0.0136  0.2288   967.4138  0.174797 -365.963800 -365.957038 -365.956094 -365.994584  28.621 -1947.009825 -1960.542684 -1971.804588 -1810.334600
38519    gdb_38520               C1C2CCN=C3OC1C23       2.94282    2.042090    1.465210   3.7811   74.38 -0.2391  0.0096  0.2487   908.6137  0.151037 -401.918287 -401.911877 -401.910933 -401.948762  26.972 -1782.116775 -1794.092784 -1804.168696 -1658.362587
38520    gdb_38521               C1C2NC3=NCCN1C23       2.98867    2.097450    1.491340   2.2415   76.35 -0.2087 -0.0043  0.2044   894.2256  0.151157 -398.062258 -398.055781 -398.054837 -398.092752  27.317 -1711.584763 -1723.518102 -1733.594014 -1587.482308
38521    gdb_38522               C1C2OC3=NCCN1C23       3.02665    2.129640    1.517330   2.7212   71.59 -0.2207  0.0029  0.2236   869.9285  0.139351 -417.950578 -417.944347 -417.943403 -417.980907  25.965 -1653.775497 -1664.974650 -1674.457566 -1536.307067
38522    gdb_38523               C1C2OC3CCC=C1C23       2.91722    1.980670    1.435060   1.2220   80.51 -0.2327  0.0095  0.2423   941.1480  0.162055 -385.854089 -385.847435 -385.846491 -385.884749  28.108 -1890.436123 -1903.148201 -1913.817109 -1760.420651
38523    gdb_38524               C1C2OCC=C3CN1C23       3.04338    1.987400    1.457780   1.1082   76.56 -0.2211 -0.0013  0.2198   909.6422  0.150451 -401.879135 -401.872547 -401.871603 -401.909841  27.299 -1757.548543 -1769.412855 -1779.488767 -1633.939310
38524    gdb_38525               C1C2C3OCC=C3CN12       3.41634    1.637510    1.336950   1.7016   76.69 -0.2344  0.0053  0.2397   975.9835  0.150575 -401.919681 -401.912906 -401.911962 -401.950786  27.408 -1782.991522 -1794.738491 -1804.814403 -1659.632666
38525    gdb_38526               C1C2CC3=CCCC3C12       3.23879    1.553650    1.249020   0.2942   87.53 -0.2267  0.0270  0.2537  1070.8887  0.186389 -349.970826 -349.963742 -349.962797 -350.002030  29.873 -2100.022874 -2114.242856 -2126.097128 -1957.233829
38526    gdb_38527               C1C2CC3=CCOC3C12       3.28279    1.635860    1.321080   1.6500   80.39 -0.2316  0.0152  0.2468  1003.0058  0.162312 -385.887833 -385.880940 -385.879996 -385.918997  28.286 -1911.610787 -1924.172890 -1934.841798 -1781.911579
38527    gdb_38528               C1C2OC3=NCCC3C12       3.49317    1.630080    1.301120   3.6081   75.19 -0.2414  0.0224  0.2637   989.1519  0.151188 -401.952852 -401.946251 -401.945307 -401.983688  27.261 -1803.806623 -1815.662779 -1825.738691 -1680.278967
38528    gdb_38529               C1C2OC3=NCCN3C12       3.70412    1.670990    1.314070   4.0329   72.27 -0.2145  0.0469  0.2614   961.7730  0.139590 -418.002138 -417.995593 -417.994649 -418.032984  26.418 -1686.129861 -1697.131976 -1706.614892 -1568.985853
38529    gdb_38530               C1CC2C3OC3CC2=C1       3.34944    1.586880    1.263060   1.6620   80.36 -0.2313  0.0234  0.2548  1026.7396  0.162104 -385.896353 -385.889455 -385.888510 -385.927511  28.331 -1916.957164 -1929.516129 -1940.184409 -1787.254191
38530    gdb_38531               C1OC2C3NC3CC2=C1       3.34125    1.650790    1.333170   2.0801   77.27 -0.2277  0.0183  0.2460   981.0897  0.150744 -401.926863 -401.920067 -401.919123 -401.958025  27.531 -1787.498292 -1799.232083 -1809.307995 -1664.175203
38531    gdb_38532               C1OC2C3OC3CC2=C1       3.39636    1.662280    1.338620   2.4247   73.35 -0.2347  0.0115  0.2462   961.2460  0.137927 -421.810313 -421.803606 -421.802662 -421.841448  26.756 -1726.633057 -1737.534143 -1747.017059 -1610.030589
38532    gdb_38533               C1C2CC3=CCCCC123       3.01364    1.611890    1.189590   0.5289   90.09 -0.2122  0.0363  0.2485  1095.8547  0.185538 -349.943346 -349.935958 -349.935014 -349.974739  30.884 -2082.778927 -2096.808146 -2108.663046 -1940.108481
38533    gdb_38534               C1C2CC3=CCCOC123       3.11363    1.706070    1.235900   0.7215   83.22 -0.2142  0.0279  0.2422  1033.2391  0.161328 -385.857161 -385.850021 -385.849077 -385.888376  29.473 -1892.363831 -1904.770939 -1915.439847 -1762.696626
38534    gdb_38535               C1C2CC3=CCOCC123       3.17565    1.632800    1.214330   1.5097   83.13 -0.2209  0.0283  0.2493  1043.4100  0.161458 -385.854614 -385.847447 -385.846503 -385.885882  29.335 -1890.765566 -1903.155731 -1913.824639 -1761.131619
38535    gdb_38536               C1C2NC22CCCC=C12       3.05715    1.631170    1.199850   1.2540   86.33 -0.2234  0.0251  0.2486  1069.8552  0.174272 -365.986720 -365.979486 -365.978542 -366.018025  29.989 -1961.392331 -1974.629006 -1985.890910 -1825.044038
38536    gdb_38537               C1C2NC22COCC=C12       3.22436    1.652780    1.223430   2.2816   79.36 -0.2303  0.0171  0.2474  1018.2044  0.150140 -401.897210 -401.890194 -401.889250 -401.928393  28.449 -1768.890768 -1780.486506 -1790.562419 -1645.580857
38537    gdb_38538               C1C2NC3=NCCOC123       3.14444    1.805420    1.292700   2.3269   75.02 -0.2258  0.0164  0.2421   967.0946  0.138421 -417.954194 -417.947329 -417.946384 -417.985178  27.921 -1656.044569 -1666.845882 -1676.328170 -1538.987158
38538    gdb_38539               C1C2OC22CCCC=C12       3.08523    1.649050    1.204870   1.9201   82.23 -0.2325  0.0206  0.2531  1051.0027  0.161141 -385.864939 -385.857743 -385.856799 -385.896236  29.564 -1897.244596 -1909.616564 -1920.285472 -1767.628847
38539    gdb_38540               C1C2OC22COCC=C12       3.25681    1.669660    1.228330   2.7445   75.25 -0.2417  0.0126  0.2543   999.8131  0.136976 -421.774039 -421.767064 -421.766120 -421.805209  28.013 -1703.870795 -1714.603709 -1724.086625 -1587.290291
38540    gdb_38541               C1C2OC3=NCCCC123       3.09647    1.726720    1.250140   3.8472   77.15 -0.2447  0.0258  0.2705  1007.0008  0.150237 -401.923102 -401.916151 -401.915206 -401.954182  28.342 -1785.138231 -1796.774758 -1806.850042 -1661.763686
38541    gdb_38542               C1C2OC3=NCCNC123       3.14206    1.780880    1.279390   2.8534   73.52 -0.2235  0.0219  0.2454   972.5417  0.138818 -417.955834 -417.949016 -417.948071 -417.986788  27.738 -1657.073684 -1667.904489 -1677.386778 -1539.997447
38542    gdb_38543               C1C2OC3=NCCOC123       3.19171    1.823860    1.294080   2.7572   70.35 -0.2446  0.0161  0.2607   948.5439  0.125905 -437.831450 -437.824746 -437.823802 -437.862348  26.954 -1591.292543 -1601.306332 -1610.196252 -1480.918730
38543    gdb_38544               C1N2CC3=CCCCC123       3.12832    1.616400    1.198360   1.4743   86.54 -0.2123  0.0242  0.2365  1070.6564  0.173945 -365.981469 -365.974226 -365.973282 -366.012753  30.000 -1958.097281 -1971.328309 -1982.590213 -1821.735811
38544    gdb_38545               C1N2CC3=CCOCC123       3.29935    1.640540    1.224460   1.0678   79.67 -0.2213  0.0160  0.2373  1017.6149  0.149809 -401.891803 -401.884779 -401.883835 -401.922957  28.475 -1765.497827 -1777.088545 -1787.164457 -1642.169718
38545    gdb_38546             C1C2C3N=C4OC1C4C23       3.12126    2.320280    1.949170   3.6237   69.65 -0.2277 -0.0211  0.2066   763.5215  0.127690 -400.695008 -400.689538 -400.688594 -400.724434  24.179 -1642.349813 -1653.138575 -1662.028495 -1531.308330
38546    gdb_38547             C1C2CC3C4C=C1C2C34       3.01327    2.192710    1.841990   1.0088   82.65 -0.2052  0.0058  0.2110   836.2439  0.163721 -348.721579 -348.715745 -348.714800 -348.751217  26.396 -1943.960759 -1957.188021 -1967.856301 -1813.559996
38547    gdb_38548             C1C2CC3C4C=C1C2N34       3.07564    2.248870    1.864050   2.0299   78.78 -0.2140 -0.0060  0.2080   811.7193  0.152010 -364.763227 -364.757497 -364.756553 -364.792825  25.498 -1821.491082 -1833.894425 -1843.970337 -1697.442593
38548    gdb_38549             C1C2OC3C4C=C1C2C34       3.12394    2.300280    1.926680   0.9361   75.83 -0.2060 -0.0047  0.2013   784.4277  0.139325 -384.637571 -384.631996 -384.631052 -384.667023  24.951 -1754.911750 -1766.523804 -1776.006720 -1637.509208
38549    gdb_38550             C1C2CC3C4C=CC12C34       2.71892    2.204030    1.634610   0.3894   83.01 -0.1941  0.0155  0.2097   888.6389  0.162771 -348.716172 -348.709825 -348.708881 -348.746338  27.829 -1940.567817 -1953.473168 -1964.142076 -1810.498379
38550    gdb_38551             C1C2CC3C4C=CC12N34       2.81422    2.240490    1.671230   1.6787   79.37 -0.1894  0.0041  0.1935   861.4563  0.150859 -364.759322 -364.753070 -364.752126 -364.789444  27.044 -1819.040659 -1831.116443 -1841.192355 -1695.320985
38551    gdb_38552             C1C2CN3C4C=CC12C34       2.78522    2.248640    1.679130   1.5888   79.15 -0.2051 -0.0001  0.2050   858.4609  0.150678 -364.747952 -364.741666 -364.740721 -364.778101  27.150 -1811.905882 -1823.960330 -1834.035615 -1688.203150
38552    gdb_38553             C1C2NC22C=CC3C1C23       2.73760    2.241290    1.634230   1.6992   79.06 -0.2016  0.0069  0.2085   867.3202  0.151233 -364.752666 -364.746451 -364.745506 -364.782746  27.080 -1814.863960 -1826.962961 -1837.038245 -1691.117930
38553    gdb_38554             C1C2NC22C=CC3C2N13       2.78556    2.294280    1.674650   0.5428   75.12 -0.2146 -0.0099  0.2047   838.3599  0.139136 -380.782268 -380.776116 -380.775172 -380.812322  26.414 -1684.835310 -1696.084663 -1705.567579 -1567.450339
38554    gdb_38555             C1C2OC22C=CC3C1C23       2.76345    2.262080    1.636620   1.9043   75.12 -0.2126 -0.0002  0.2124   850.6756  0.138273 -384.630804 -384.624676 -384.623732 -384.660831  26.479 -1750.665396 -1761.930438 -1771.413354 -1633.623673
38555    gdb_38556             C1C2OC22C=CC3C2N13       2.80232    2.319890    1.675240   1.9421   71.26 -0.2200 -0.0174  0.2026   822.3394  0.126042 -400.658927 -400.652838 -400.651894 -400.688952  25.892 -1619.708661 -1630.108995 -1638.998915 -1509.043056
38556    gdb_38557             C1C2OC3C4C=CC12C34       2.83919    2.269900    1.670360   1.1326   75.10 -0.1920  0.0054  0.1973   841.2220  0.138271 -384.626182 -384.620069 -384.619124 -384.656185  26.517 -1747.765050 -1759.039504 -1768.521792 -1630.708266
38557    gdb_38558             C1C2CC3C4C=CC13C24       3.49772    2.002850    1.685960   0.2668   82.46 -0.2103  0.0125  0.2228   862.2621  0.163161 -348.691317 -348.685512 -348.684568 -348.720883  26.592 -1924.971081 -1938.216541 -1948.885449 -1794.525138
38558    gdb_38559             C1C2CC3C4C=CC13N24       3.55948    2.062080    1.731480   1.4893   78.57 -0.2193  0.0043  0.2236   834.6376  0.151201 -364.731772 -364.726052 -364.725108 -364.761277  25.975 -1801.752787 -1814.162404 -1824.238316 -1677.645939
38559    gdb_38560             C1C2CN3C4C=CC13C24       3.58070    2.062940    1.738060   1.5634   78.67 -0.2145  0.0033  0.2178   832.0769  0.151077 -364.722562 -364.716845 -364.715901 -364.752054  26.006 -1795.973429 -1808.384929 -1818.460841 -1671.858424
38560    gdb_38561           C1C2OC34C=CC(C13)C24       3.59356    2.060650    1.730510   1.6127   74.38 -0.2179  0.0000  0.2179   817.0687  0.138771 -384.603770 -384.598156 -384.597212 -384.633230  25.388 -1733.701318 -1745.288899 -1754.771815 -1616.303797
38561    gdb_38562             C1C2OC3C4C=CC13C24       3.62779    2.047680    1.729030   1.3033   75.21 -0.2190  0.0061  0.2251   817.0529  0.138958 -384.614538 -384.608953 -384.608009 -384.643988  25.205 -1740.458335 -1752.064114 -1761.547030 -1623.054539
38562    gdb_38563             C1N2CC3C4C=CC13C24       3.64640    2.020220    1.710500   1.4662   78.38 -0.2037  0.0036  0.2073   836.0536  0.151452 -364.716192 -364.710492 -364.709548 -364.745702  25.816 -1791.976196 -1804.398364 -1814.474276 -1667.872486
38563    gdb_38564              C1C2C3C4C1OC4CN23       2.75610    2.329790    1.811360   1.4945   72.60 -0.2257  0.0746  0.3004   823.9596  0.152112 -401.924559 -401.918760 -401.917816 -401.954435  25.212 -1786.052511 -1798.411929 -1808.487841 -1661.922446
38564    gdb_38565              C1C2C3CC4OC1C4C23       2.64192    2.333200    1.766400   1.7537   76.17 -0.2394  0.0724  0.3118   852.3172  0.164042 -385.888833 -385.882918 -385.881974 -385.918799  26.011 -1912.238296 -1925.414103 -1936.083011 -1781.787333
38565    gdb_38566              C1C2C3CC4OC1C4N23       2.69401    2.394720    1.789130   0.4869   72.38 -0.2283  0.0728  0.3011   827.2459  0.152253 -401.929944 -401.924103 -401.923159 -401.959903  25.215 -1789.431647 -1801.764709 -1811.840621 -1665.353665
38566    gdb_38567              C1C2CC3C4CC1C2C34       2.61066    2.218920    1.711330   0.2004   83.14 -0.2549  0.0747  0.3296   901.6102  0.188031 -349.959685 -349.953487 -349.952543 -349.989870  27.564 -2093.031797 -2107.807751 -2119.662651 -1949.603320
38567    gdb_38568              C1C2CC3C4OC1C2C34       2.70246    2.312810    1.785870   1.5043   76.20 -0.2258  0.0772  0.3030   848.7697  0.163678 -385.881704 -385.875735 -385.874791 -385.911736  26.187 -1907.764784 -1920.906705 -1931.575613 -1777.355237
38568    gdb_38569              C1C2OC3C4CN1C2C34       2.74086    2.419860    1.829040   0.9813   72.96 -0.2106  0.0849  0.2955   817.2866  0.152014 -401.914587 -401.908780 -401.907836 -401.944489  25.241 -1779.794992 -1792.149389 -1802.225301 -1655.681241
38569    gdb_38570              C1C2OC3C4OC1C2C34       2.76266    2.430200    1.851590   1.9171   69.21 -0.2216  0.0757  0.2974   799.1168  0.139352 -421.799686 -421.793966 -421.793022 -421.829516  24.794 -1719.964518 -1731.484956 -1740.967872 -1602.543152
38570    gdb_38571            C1C2C3C4OC(CN23)C14       2.83894    2.178190    2.021510   2.3261   72.28 -0.2189  0.0741  0.2930   805.7311  0.152591 -401.923614 -401.917982 -401.917038 -401.953198  24.990 -1785.459515 -1797.923727 -1807.999639 -1661.146217
38571    gdb_38572            C1C2C3CC4C(C2O3)N14       2.84090    2.163800    2.010990   1.1878   71.87 -0.2284  0.0710  0.2994   807.2659  0.152736 -401.924953 -401.919337 -401.918393 -401.954527  24.952 -1786.299750 -1798.774001 -1808.849913 -1661.980177
38572    gdb_38573            C1C2C3CC4OC(C23)C14       2.75520    2.136990    1.976860   1.8380   75.58 -0.2331  0.0828  0.3159   833.4630  0.164526 -385.889085 -385.883337 -385.882392 -385.918743  25.817 -1912.396428 -1925.677029 -1936.345309 -1781.752192
38573    gdb_38574              C1C2C3OC4C1OC4C23       2.83479    2.205640    2.041750   1.0183   68.17 -0.2344  0.0747  0.3091   787.3176  0.140356 -421.807917 -421.802417 -421.801473 -421.837441  24.343 -1725.129545 -1736.788035 -1746.270951 -1607.516161
38574    gdb_38575              C1C2CC3C4CC2C1C34       2.67584    2.086660    1.936910   0.1080   83.28 -0.2506  0.0857  0.3363   877.3490  0.188446 -349.965556 -349.959558 -349.958613 -349.995346  27.342 -2096.715902 -2111.617358 -2123.471631 -1953.039559
38575    gdb_38576              C1C2CC3C4OC2C1C34       2.75382    2.155550    1.997050   1.2654   75.65 -0.2220  0.0852  0.3073   830.6684  0.164479 -385.885548 -385.879805 -385.878860 -385.915204  25.829 -1910.176929 -1923.460667 -1934.128948 -1779.531438
38576    gdb_38577              C1C2OC3C4CC2C1C34       2.77648    2.156950    2.007920   1.3512   76.10 -0.2189  0.0823  0.3012   828.8969  0.164186 -385.881353 -385.875574 -385.874630 -385.911013  26.007 -1907.544529 -1920.805677 -1931.474585 -1776.901548
38577    gdb_38578              C1C2OC3C4CC2N1C34       2.82160    2.235270    2.072810   0.4302   72.52 -0.2032  0.0887  0.2920   798.0153  0.152414 -401.910573 -401.904927 -401.903983 -401.940146  25.151 -1777.276170 -1789.731597 -1799.807509 -1652.955970
38578    gdb_38579              C1C2OC3C4OC2C1C34       2.85224    2.231630    2.059170   1.7706   68.57 -0.2113  0.0749  0.2863   784.4474  0.140022 -421.796409 -421.790882 -421.789937 -421.825926  24.539 -1717.908171 -1729.549718 -1739.032007 -1600.290395
38579    gdb_38580              C1C2CC11C3NC3CN21       3.48916    1.708170    1.523540   1.1794   79.25 -0.2076  0.0721  0.2797   929.5730  0.162577 -381.950987 -381.944692 -381.943748 -381.981170  27.749 -1790.365381 -1803.302106 -1813.971014 -1659.690396
38580    gdb_38581              C1C2CC11C3OC3CC21       3.43839    1.677970    1.491470   1.6488   78.43 -0.2478  0.0755  0.3232   939.9388  0.162140 -385.800315 -385.794030 -385.793085 -385.830544  27.484 -1856.692454 -1869.636083 -1880.304363 -1726.406526
38581    gdb_38582              C1C2CC11C3OC3CN21       3.51994    1.725870    1.538730   0.7172   75.21 -0.2161  0.0699  0.2859   907.3603  0.149779 -401.833769 -401.827562 -401.826618 -401.863923  26.989 -1729.080969 -1741.184363 -1751.260275 -1605.125351
38582    gdb_38583            C1C2CC3C4CC3(C4)C12       3.34815    1.636960    1.458600   0.2761   85.67 -0.2488  0.0872  0.3360   988.7346  0.186274 -349.875715 -349.869202 -349.868257 -349.906056  29.095 -2040.339866 -2054.918155 -2066.772428 -1897.009280
38583    gdb_38584            C1C2CC3C4CC3(O4)C12       3.39850    1.661610    1.476260   2.0686   77.95 -0.2304  0.0635  0.2939   947.4757  0.161273 -385.780800 -385.774314 -385.773370 -385.811173  28.344 -1844.446616 -1857.264115 -1867.933023 -1714.251049
38584    gdb_38585              C1C2N1CC1C3CC21C3       3.51599    1.645620    1.485990   1.3713   82.32 -0.2275  0.0867  0.3142   959.1025  0.174943 -365.916934 -365.910586 -365.909642 -365.947170  28.048 -1917.600988 -1931.393636 -1942.655540 -1780.581888
38585    gdb_38586              C1C2N1CC1C3CC21O3       3.62701    1.704730    1.527610   2.7191   74.98 -0.2355  0.0721  0.3076   910.6560  0.149964 -401.836108 -401.829819 -401.828875 -401.866328  27.164 -1730.548713 -1742.600651 -1752.676563 -1606.634511
38586    gdb_38587              C1C2N1CC1N3CC21C3       3.63638    1.646030    1.487180   1.5692   78.59 -0.2277  0.0662  0.2939   938.7312  0.163137 -381.936386 -381.930103 -381.929159 -381.966604  27.408 -1781.203122 -1794.147377 -1804.816285 -1650.550100
38587    gdb_38588              C1C2OC11C3NC3CC21       3.45941    1.683750    1.493280   2.3068   74.74 -0.2311  0.0558  0.2869   922.0249  0.149851 -401.820957 -401.814609 -401.813664 -401.851250  27.513 -1721.041324 -1733.056239 -1743.131523 -1597.172930
38588    gdb_38589              C1C2OC11C3OC3CC21       3.49395    1.701240    1.509370   1.8752   70.83 -0.2390  0.0581  0.2971   899.4811  0.137090 -421.703695 -421.697436 -421.696492 -421.733960  26.725 -1659.729302 -1670.911512 -1680.394428 -1542.580902
38589    gdb_38590            C1C2OC3C4CC3(C4)C12       3.54699    1.691380    1.527800   1.4948   78.44 -0.2411  0.0791  0.3202   930.7180  0.161994 -385.791427 -385.785156 -385.784212 -385.821584  27.644 -1851.115154 -1864.067568 -1874.736476 -1720.784045
38590    gdb_38591            C1C2OC3C4CC3(O4)C12       3.59993    1.710180    1.541730   1.3595   70.91 -0.2387  0.0444  0.2832   891.9098  0.136788 -421.692163 -421.685892 -421.684948 -421.722382  26.966 -1652.492868 -1663.667549 -1673.150465 -1535.315603
38591    gdb_38592              C1C2C3CC4OC2C4C13       3.13416    2.117080    1.822690   1.7964   76.36 -0.2318  0.0935  0.3253   836.1784  0.164415 -385.875381 -385.869816 -385.868871 -385.904896  25.286 -1903.797045 -1917.192480 -1927.860760 -1773.063075
38592    gdb_38593              C1C2C3OC4CC2N1C34       3.19724    2.184500    1.869330   0.9016   72.53 -0.2244  0.0834  0.3078   806.5864  0.152763 -401.907257 -401.901815 -401.900871 -401.936696  24.447 -1775.195351 -1787.778789 -1797.854701 -1650.791064
38593    gdb_38594            C1C2C3OC4CN(C13)C24       3.20660    2.206480    1.879160   0.7121   73.22 -0.2036  0.0909  0.2945   805.0630  0.152459 -401.906388 -401.900917 -401.899973 -401.935826  24.648 -1774.650045 -1787.215285 -1797.291198 -1650.245131
38594    gdb_38595              C1C2C3OC4CN2C1C34       3.22648    2.168170    1.870850   1.6667   72.76 -0.2133  0.0883  0.3016   806.8947  0.152638 -401.909939 -401.904491 -401.903547 -401.939379  24.500 -1776.878330 -1789.458003 -1799.533915 -1652.474670
38595    gdb_38596              C1C2CC3C4CC3C2C14       3.03170    2.070760    1.768060   0.1321   84.04 -0.2643  0.0932  0.3576   883.5317  0.188366 -349.949742 -349.943918 -349.942974 -349.979411  26.810 -2086.792475 -2101.803117 -2113.658017 -1943.040203
38596    gdb_38597              C1C2CC3C4OC3C2C14       3.10248    2.102820    1.780650   1.7912   76.06 -0.2374  0.0804  0.3178   844.3141  0.164282 -385.867591 -385.861961 -385.861017 -385.897188  25.450 -1898.908750 -1912.263396 -1922.932305 -1768.226236
38597    gdb_38598              C1C2OC3C4CC3C2C14       3.15302    2.127370    1.828710   1.4086   76.61 -0.2328  0.0941  0.3269   835.4225  0.164325 -385.875482 -385.869897 -385.868953 -385.905002  25.403 -1903.860423 -1917.243308 -1927.912216 -1773.129591
38598    gdb_38599            C1C2OC3C4OC(C14)C23       3.20815    2.149860    1.836740   1.7010   68.43 -0.2318  0.0714  0.3033   797.4768  0.140275 -421.790606 -421.785233 -421.784289 -421.820045  23.935 -1714.266737 -1726.004920 -1735.487836 -1596.600014
38599    gdb_38600              C1C2OC3C4OC3C2C14       3.22465    2.161220    1.842170   1.2637   68.82 -0.2431  0.0720  0.3151   796.7010  0.140134 -421.791788 -421.786400 -421.785456 -421.821231  24.034 -1715.008452 -1726.737223 -1736.220139 -1597.344240
38600    gdb_38601              C1C2C3CC4OC4C2C13       3.54353    1.697830    1.443690   1.7657   77.91 -0.2581  0.0838  0.3419   945.2898  0.162904 -385.836469 -385.830248 -385.829303 -385.866737  26.849 -1879.379415 -1892.363204 -1903.031484 -1749.117959
38601    gdb_38602              C1C2CC3C4CC3C4C12       3.44858    1.657820    1.413680   0.2345   85.29 -0.2545  0.0920  0.3466   993.7245  0.187020 -349.909084 -349.902618 -349.901673 -349.939478  28.465 -2061.279214 -2075.886996 -2087.741268 -1917.981886
38602    gdb_38603              C1C2CC3C4OC3C4C12       3.51680    1.657280    1.406570   2.2154   77.29 -0.2289  0.0803  0.3092   958.0689  0.162476 -385.820496 -385.814142 -385.813198 -385.850879  27.425 -1869.356214 -1882.256544 -1892.925452 -1739.166921
38603    gdb_38604              C1C2CC3C4OC3C4N12       3.56660    1.719750    1.448220   2.3351   73.95 -0.2211  0.0743  0.2954   922.4041  0.150545 -401.856307 -401.850063 -401.849118 -401.886616  26.608 -1743.223767 -1755.303943 -1765.379227 -1619.365413
38604    gdb_38605              C1C2OC2C2C3OC2C13       3.61646    1.699250    1.438010   2.2538   70.05 -0.2366  0.0714  0.3079   909.3173  0.138294 -421.747050 -421.740941 -421.739997 -421.777302  25.821 -1686.934955 -1698.211291 -1707.694207 -1569.778397
38605    gdb_38606              C1C2OC3C4CC3C4C12       3.63047    1.714380    1.474460   1.2502   77.94 -0.2295  0.0932  0.3227   936.4581  0.162664 -385.828822 -385.822593 -385.821649 -385.859035  27.189 -1874.580854 -1887.559622 -1898.228530 -1744.284885
38606    gdb_38607              C1C2OC3C4CC3N4C12       3.67042    1.787880    1.520840   0.2499   74.78 -0.2110  0.0915  0.3025   901.0322  0.150272 -401.854124 -401.847969 -401.847025 -401.884238  26.742 -1741.853915 -1753.989939 -1764.065851 -1617.873197
38607    gdb_38608              C1C2OC3C4OC3C4C12       3.69732    1.716730    1.467910   2.0573   70.07 -0.2368  0.0764  0.3132   900.8971  0.138063 -421.738522 -421.732406 -421.731462 -421.768733  26.108 -1681.583558 -1692.855502 -1702.338418 -1564.401272
38608    gdb_38609              C1C2CC3C4CCC12C34       2.52952    2.169560    1.592010   0.1052   84.63 -0.2413  0.0917  0.3331   935.9082  0.186943 -349.940847 -349.934236 -349.933292 -349.971273  29.041 -2081.210782 -2095.727575 -2107.582475 -1937.933535
38609    gdb_38610              C1C2CC3C4COC12C34       2.56015    2.292010    1.625220   1.4599   77.21 -0.2266  0.0905  0.3170   888.0814  0.162712 -385.854999 -385.848624 -385.847680 -385.885274  27.631 -1891.007157 -1903.894309 -1914.563217 -1760.750093
38610    gdb_38611              C1C2CC3C4N3CCC124       2.59340    2.213500    1.636200   1.4939   81.16 -0.2208  0.0848  0.3057   904.1034  0.175058 -365.975815 -365.969335 -365.968391 -366.006142  28.198 -1954.549345 -1968.259162 -1979.521066 -1817.587349
38611    gdb_38612              C1C2CC3C4OCC12C34       2.64806    2.198170    1.626650   1.4454   77.49 -0.2288  0.0902  0.3190   889.7344  0.162954 -385.853990 -385.847619 -385.846674 -385.884303  27.445 -1890.374000 -1903.263662 -1913.931943 -1760.140782
38612    gdb_38613              C1C2CN3C4CCC12C34       2.57550    2.227430    1.627570   1.5814   80.74 -0.2234  0.0826  0.3060   905.9022  0.175025 -365.974638 -365.968125 -365.967181 -366.005011  28.265 -1953.810767 -1967.499876 -1978.761780 -1816.877636
38613    gdb_38614              C1C2CN3C4COC12C34       2.59658    2.356120    1.659750   0.5323   73.37 -0.2327  0.0772  0.3099   859.4021  0.150782 -401.886304 -401.880056 -401.879112 -401.916480  26.847 -1762.047155 -1774.124820 -1784.200732 -1638.105342
38614    gdb_38615              C1C2NC22COC3C1C23       2.67019    2.230200    1.634080   1.8788   73.77 -0.2349  0.0805  0.3154   867.0729  0.151396 -401.890724 -401.884480 -401.883536 -401.920946  26.730 -1764.820744 -1776.900920 -1786.976832 -1640.907797
38615    gdb_38616              C1C2OC22COC3C1C23       2.69352    2.248200    1.640140   1.0015   69.92 -0.2424  0.0693  0.3118   849.9209  0.138555 -421.768361 -421.762221 -421.761276 -421.798518  26.076 -1700.307799 -1711.564683 -1721.046971 -1583.091628
38616    gdb_38617              C1C2OC3C4CCC12C34       2.64432    2.219660    1.630940   1.4679   77.07 -0.2167  0.0907  0.3074   887.8798  0.162601 -385.853487 -385.847099 -385.846155 -385.883783  27.671 -1890.058363 -1902.937358 -1913.606266 -1759.814478
38617    gdb_38618              C1C2OC3C4COC12C34       2.68003    2.338860    1.665340   1.0945   69.75 -0.2237  0.0819  0.3056   840.4824  0.138343 -421.765772 -421.759644 -421.758699 -421.795883  26.245 -1698.683178 -1709.947592 -1719.429881 -1581.438142
38618    gdb_38619              C1C2OC3C4OCC12C34       2.77378    2.248290    1.663510   1.9691   69.92 -0.2162  0.0798  0.2959   842.4451  0.138536 -421.764016 -421.757886 -421.756942 -421.794159  26.084 -1697.581272 -1708.844431 -1718.327347 -1580.356316
38619    gdb_38620              C1CC23NC2CC2C3N12       2.60776    2.247340    1.641910   0.8544   77.25 -0.2292  0.0818  0.3110   882.0195  0.163503 -382.012627 -382.006257 -382.005313 -382.042893  27.500 -1829.045035 -1841.934698 -1852.603606 -1698.422134
38620    gdb_38621              C1CC23NC2CN2C1C32       2.58663    2.264860    1.636000   0.9689   76.82 -0.2215  0.0808  0.3022   883.1764  0.163604 -382.011324 -382.004971 -382.004027 -382.041566  27.485 -1828.227391 -1841.127721 -1851.796629 -1697.589430
38621    gdb_38622              C1CC23OC2CC2C1C32       2.57548    2.218700    1.604090   2.0275   76.90 -0.2552  0.0829  0.3382   895.8641  0.162692 -385.858775 -385.852398 -385.851454 -385.889061  27.607 -1893.376631 -1906.262528 -1916.931436 -1763.126470
38622    gdb_38623              C1CC23OC2CC2C3N12       2.62650    2.268320    1.645350   1.3888   73.45 -0.2312  0.0749  0.3061   865.4490  0.150705 -401.891050 -401.884787 -401.883843 -401.921250  26.834 -1765.025312 -1777.093565 -1787.169477 -1641.098560
38623    gdb_38624              C1CC23OC2CN2C1C32       2.60314    2.287520    1.640590   2.2634   73.06 -0.2301  0.0716  0.3016   866.3948  0.150678 -401.889599 -401.883324 -401.882380 -401.919808  26.889 -1764.114797 -1776.175520 -1786.251432 -1640.193692
38624    gdb_38625              C1N2CC3C4OCC12C34       2.77780    2.223840    1.665820   2.3670   74.20 -0.2310  0.0837  0.3147   859.9465  0.150893 -401.893353 -401.887114 -401.886170 -401.923561  26.655 -1766.470465 -1778.553779 -1788.629691 -1642.548733
38625    gdb_38626              C1C2CC3C4CCC13C24       3.28839    1.914640    1.614100   0.0796   85.19 -0.2518  0.0983  0.3501   920.4326  0.187615 -349.925133 -349.919017 -349.918073 -349.955056  27.657 -2071.350106 -2086.177516 -2098.032416 -1927.757221
38626    gdb_38627              C1C2CC3C4COC13C24       3.37279    1.980210    1.664970   1.4643   77.63 -0.2220  0.0860  0.3080   869.9351  0.163216 -385.835100 -385.829213 -385.828269 -385.864854  26.385 -1878.520355 -1891.713732 -1902.382640 -1747.936360
38627    gdb_38628              C1C2CC3C4OCC13C24       3.42340    1.936860    1.643040   1.8139   77.71 -0.2333  0.0866  0.3199   874.3792  0.163598 -385.837928 -385.832068 -385.831124 -385.867677  26.204 -1880.294950 -1893.505270 -1904.174178 -1749.707818
38628    gdb_38629            C1C2OC34COC(C13)C24       3.50666    1.995450    1.686730   1.3056   69.98 -0.2429  0.0661  0.3091   828.4527  0.139194 -421.749509 -421.743837 -421.742893 -421.779153  25.025 -1688.477999 -1700.028558 -1709.511474 -1570.939916
38629    gdb_38630              C1C2OC3C4CCC13C24       3.40324    1.953480    1.644040   1.6549   77.62 -0.2339  0.0896  0.3236   876.5269  0.163397 -385.845041 -385.839126 -385.838181 -385.874868  26.333 -1884.758422 -1897.934228 -1908.602509 -1754.220235
38630    gdb_38631              C1C2OC3C4COC13C24       3.48996    2.020000    1.695760   1.2116   70.12 -0.2246  0.0683  0.2929   826.7027  0.138893 -421.752851 -421.747166 -421.746222 -421.782503  25.077 -1690.575134 -1702.117535 -1711.600451 -1573.042071
38631    gdb_38632              C1C2OC3C4OCC13C24       3.54666    1.975330    1.675460   1.7947   70.24 -0.2272  0.0774  0.3046   830.7777  0.139245 -421.755429 -421.749761 -421.748817 -421.785082  24.920 -1692.192853 -1703.745921 -1713.228837 -1574.660417
38632    gdb_38633              C1CC23OC4CC2C1C34       3.36237    1.975670    1.658050   1.7141   77.25 -0.2368  0.0843  0.3211   873.1867  0.163360 -385.840699 -385.834786 -385.833842 -385.870501  26.427 -1882.033778 -1895.210839 -1905.879747 -1751.479903
38633    gdb_38634              C1CC23OC4CC2N1C34       3.41352    2.039840    1.692990   0.6595   73.55 -0.2221  0.0659  0.2880   844.2875  0.151504 -401.864918 -401.859126 -401.858181 -401.894619  25.758 -1748.627247 -1760.991057 -1771.066341 -1624.387368
38634    gdb_38635              C1N2CC3C4COC13C24       3.50321    1.993530    1.686520   1.3145   73.88 -0.2177  0.0739  0.2916   844.7367  0.151460 -401.859029 -401.853248 -401.852304 -401.888727  25.620 -1744.931847 -1757.302559 -1767.378471 -1620.690085
38635    gdb_38636              C1N2CC3C4OCC13C24       3.56266    1.952320    1.666370   1.4802   73.78 -0.2268  0.0761  0.3029   848.3159  0.151863 -401.861426 -401.855675 -401.854731 -401.891115  25.437 -1746.435986 -1758.825523 -1768.901435 -1622.188576
38636    gdb_38637               C1C2CC3C1C=CC3O2       2.89726    2.087770    1.805570   1.5611   77.25 -0.2298  0.0095  0.2393   854.7923  0.164349 -385.910235 -385.904305 -385.903361 -385.940064  26.402 -1925.668244 -1938.834638 -1949.503546 -1795.131312
38637    gdb_38638               C1C2CC3C=CC1C3C2       2.78920    2.019210    1.741530   0.2173   84.52 -0.2261  0.0243  0.2504   903.9625  0.188560 -349.988939 -349.982782 -349.981838 -350.018918  27.769 -2111.388945 -2126.190627 -2138.045527 -1967.831201
38638    gdb_38639               C1C2CC3C=CC1C3O2       2.86975    2.077310    1.760770   1.3424   77.13 -0.2350  0.0164  0.2514   862.2828  0.164618 -385.916102 -385.910146 -385.909201 -385.946003  26.344 -1929.349839 -1942.499918 -1953.168198 -1798.858087
38639    gdb_38640             C1C2OC3C=CC(O2)C13       3.01451    2.165610    1.871770   2.1581   69.70 -0.2516 -0.0066  0.2450   806.2319  0.140313 -421.836996 -421.831335 -421.830391 -421.866653  24.876 -1743.376879 -1754.934340 -1764.417256 -1625.846954
38640    gdb_38641               C1C2OC3C=CC1C3O2       2.99522    2.147280    1.828980   1.8627   69.75 -0.2418  0.0003  0.2422   812.9786  0.140561 -421.841751 -421.836071 -421.835127 -421.871469  24.778 -1746.360685 -1757.906223 -1767.389139 -1628.869037
38641    gdb_38642               C1C2CC3C=CC2CC13       2.65671    2.157930    1.888910   0.2203   84.32 -0.2253  0.0268  0.2520   875.7038  0.189080 -349.962185 -349.956309 -349.955364 -349.991837  27.401 -2094.600569 -2109.578581 -2121.432854 -1950.837630
38642    gdb_38643               C1C2CC3C=CC2OC13       2.76593    2.215550    1.931270   1.4630   77.17 -0.2250  0.0148  0.2398   832.3223  0.164569 -385.887604 -385.881882 -385.880938 -385.917175  26.207 -1911.467088 -1924.764003 -1935.432911 -1780.768258
38643    gdb_38644               C1C2OC3C=CC2OC13       2.88069    2.276630    1.974920   0.1885   70.16 -0.2267  0.0018  0.2285   789.3823  0.140009 -421.811109 -421.805548 -421.804604 -421.840596  24.988 -1727.132554 -1738.752765 -1748.235681 -1609.495952
38644    gdb_38645               C1C2OC3CC2C=CC13       2.72900    2.228110    1.915850   1.2634   77.06 -0.2237  0.0182  0.2419   833.0443  0.164760 -385.890986 -385.885277 -385.884333 -385.920559  26.129 -1913.589323 -1926.894396 -1937.563304 -1782.891748
38645    gdb_38646               C1C2OC3OC2C=CC13       2.84424    2.284270    1.958290   2.0602   69.63 -0.2308  0.0040  0.2348   790.8416  0.140437 -421.817272 -421.811760 -421.810815 -421.846747  24.755 -1730.999892 -1742.650851 -1752.133140 -1613.355759
38646    gdb_38647               C1C2CC3C=CCC1C23       2.61952    1.999700    1.428240   0.2996   86.17 -0.2310  0.0299  0.2609   983.6242  0.186677 -349.946890 -349.940051 -349.939107 -349.977781  29.228 -2085.002819 -2099.376540 -2111.231440 -1942.017363
38647    gdb_38648               C1C2CC3N=COC1C23       2.73976    2.143290    1.513070   2.1464   74.18 -0.2390  0.0253  0.2643   896.2979  0.151505 -401.936244 -401.929814 -401.928870 -401.967037  26.613 -1793.384954 -1805.348413 -1815.424325 -1669.830314
38648    gdb_38649               C1C2CC=CC3OC1C23       2.67721    2.071030    1.469120   2.0055   78.54 -0.2338  0.0096  0.2434   933.6227  0.162635 -385.871271 -385.864657 -385.863713 -385.902070  27.728 -1901.217983 -1913.955161 -1924.624069 -1771.289735
38649    gdb_38650               C1C2OC3C=CCN1C23       2.76183    2.151630    1.510310   1.2187   75.40 -0.2114  0.0033  0.2147   897.5933  0.150863 -401.906004 -401.899540 -401.898596 -401.936676  26.812 -1774.409082 -1786.351206 -1796.427118 -1650.778514
38650    gdb_38651               C1C2OC3CC=CC1C23       2.67362    2.096490    1.476080   1.5742   79.25 -0.2323  0.0243  0.2566   932.0788  0.162581 -385.873965 -385.867339 -385.866395 -385.904767  27.723 -1902.908492 -1915.638140 -1926.307048 -1772.982126
38651    gdb_38652               C1C2OC=NC3CN1C23       2.81796    2.179570    1.537190   1.0573   70.60 -0.2229  0.0162  0.2392   868.1634  0.139952 -417.968188 -417.961929 -417.960985 -417.998864  25.586 -1664.825930 -1676.007513 -1685.490429 -1547.575246
38652    gdb_38653               C1C2CC3C=CCC2C13       3.01905    1.833190    1.560310   0.2547   85.70 -0.2297  0.0288  0.2585   950.7222  0.187732 -349.961783 -349.955336 -349.954392 -349.992117  28.434 -2094.348311 -2108.968015 -2120.822915 -1951.013332
38653    gdb_38654               C1C2CC3N=COC2C13       3.20565    1.942670    1.675650   2.1400   73.54 -0.2454  0.0216  0.2670   862.3127  0.152926 -401.953647 -401.947720 -401.946776 -401.983596  25.616 -1804.305493 -1816.584589 -1826.660501 -1680.221236
38654    gdb_38655               C1C2NC3C2OC=NC13       3.24899    1.956300    1.677770   2.1871   70.17 -0.2417  0.0165  0.2582   841.9674  0.141474 -417.989835 -417.984008 -417.983064 -418.019746  24.933 -1678.409617 -1689.862284 -1699.345200 -1560.678889
38655    gdb_38656               C1C2OC3C2CC=CC13       3.09335    1.856370    1.566770   1.7054   78.02 -0.2303  0.0194  0.2498   911.6835  0.163565 -385.883025 -385.876749 -385.875805 -385.913305  27.123 -1908.593724 -1921.543000 -1932.211908 -1778.339798
38656    gdb_38657               C1C2OC3C2OC=NC13       3.28106    1.969840    1.682300   1.1605   66.12 -0.2471  0.0100  0.2571   824.3876  0.128561 -437.871555 -437.865785 -437.864840 -437.901465  24.342 -1616.458791 -1627.058673 -1635.947966 -1505.465000
38657    gdb_38658               C1C2OC3C=CCC2C13       3.15771    1.888840    1.599260   1.6746   78.61 -0.2257  0.0149  0.2405   904.5471  0.163352 -385.881792 -385.875538 -385.874594 -385.912005  27.149 -1907.820005 -1920.783086 -1931.451994 -1777.524037
38658    gdb_38659               C1C2C3OC=NC3CN12       3.13461    1.841520    1.516450   1.1488   69.86 -0.2377  0.0153  0.2530   892.4393  0.140105 -417.999386 -417.992989 -417.992045 -418.030232  25.830 -1684.402956 -1695.497943 -1704.980859 -1567.258948
38659    gdb_38660               C1C2CC3C=CCC3C12       2.86089    1.727960    1.433320   0.2992   85.40 -0.2333  0.0286  0.2619  1001.5557  0.186590 -349.969957 -349.962940 -349.961996 -350.001135  29.596 -2099.477569 -2113.739594 -2125.594494 -1956.672208
38660    gdb_38661               C1C2CC3N=COC3C12       3.01678    1.840080    1.498630   1.7871   73.30 -0.2456  0.0238  0.2694   918.0892  0.151825 -401.965532 -401.958990 -401.958046 -401.996461  26.771 -1811.763438 -1823.656616 -1833.732528 -1688.294139
38661    gdb_38662               C1C2NC2C2OC=NC12       3.06509    1.884150    1.522280   3.0892   70.21 -0.2341  0.0315  0.2655   892.2242  0.140343 -418.006189 -417.999812 -417.998868 -418.036932  25.937 -1688.671900 -1699.779436 -1709.262352 -1571.463259
38662    gdb_38663               C1C2OC2C2OC=NC12       3.10576    1.918410    1.547040   2.7235   66.49 -0.2436  0.0230  0.2666   867.8309  0.127554 -437.890212 -437.883926 -437.882982 -437.920933  25.133 -1628.166227 -1638.442314 -1647.332234 -1517.681345
38663    gdb_38664               C1C2OC3C=CCC3C12       2.96699    1.782090    1.469490   1.5822   78.01 -0.2272  0.0183  0.2455   951.6375  0.162359 -385.889564 -385.882772 -385.881827 -385.920666  28.181 -1912.697005 -1925.322486 -1935.990767 -1782.958892
38664    gdb_38665               C1C=CC2CC3OC3C12       2.95069    1.789480    1.462370   1.7824   78.41 -0.2285  0.0307  0.2591   954.3951  0.162321 -385.897757 -385.890908 -385.889964 -385.929045  28.015 -1917.838186 -1930.427900 -1941.096808 -1788.216790
38665    gdb_38666               C1C2CC3C=CCCC123       2.83566    1.732100    1.279690   0.3823   87.89 -0.2315  0.0297  0.2612  1050.2235  0.185687 -349.947549 -349.940256 -349.939312 -349.978898  30.518 -2085.416347 -2099.505179 -2111.360080 -1942.718291
38666    gdb_38667               C1C2CC3C=CCOC123       2.90284    1.846580    1.333500   1.1534   80.82 -0.2272  0.0208  0.2480   987.7281  0.161423 -385.864327 -385.857281 -385.856337 -385.895513  29.087 -1896.860561 -1909.326654 -1919.995562 -1767.175158
38667    gdb_38668               C1C2CC3N=COCC123       3.02103    1.815030    1.324530   2.1403   76.48 -0.2414  0.0286  0.2700   968.0019  0.150678 -401.931084 -401.924203 -401.923258 -401.962231  27.802 -1790.147008 -1801.827460 -1811.902745 -1666.814506
38668    gdb_38669               C1C2NC22COC=NC12       3.06142    1.828840    1.327230   0.8041   72.61 -0.2388  0.0223  0.2611   945.9372  0.139326 -417.972792 -417.966047 -417.965102 -418.003876  26.964 -1667.714982 -1678.591595 -1688.073884 -1550.720321
38669    gdb_38670               C1C2OC22CCC=CC12       2.90056    1.753820    1.280000   1.9218   80.27 -0.2412  0.0210  0.2622  1011.8304  0.161409 -385.871531 -385.864421 -385.863476 -385.902830  29.169 -1901.381135 -1913.807069 -1924.475349 -1771.766641
38670    gdb_38671               C1C2OC22COC=NC12       3.09341    1.838350    1.325930   1.2051   68.90 -0.2428  0.0181  0.2610   929.6774  0.126211 -437.850282 -437.843566 -437.842622 -437.881384  26.534 -1603.109792 -1613.116051 -1622.005971 -1492.863991
38671    gdb_38672               C1C2OC3C=CCCC123       2.91709    1.781180    1.293030   2.1065   80.19 -0.2263  0.0127  0.2390  1005.5955  0.161485 -385.862753 -385.855657 -385.854712 -385.894018  29.127 -1895.872861 -1908.307580 -1918.975860 -1766.237032
38672    gdb_38673               C1C2OC3C=CCOC123       2.98503    1.896280    1.346970   1.5528   73.23 -0.2215  0.0043  0.2258   944.0220  0.137135 -421.777117 -421.770276 -421.769332 -421.808177  27.736 -1705.802268 -1716.619268 -1726.102184 -1589.152737
38673    gdb_38674               C1N2CC3N=COCC123       3.12478    1.840620    1.350500   2.2513   72.63 -0.2361  0.0227  0.2588   938.8103  0.139005 -417.968121 -417.961370 -417.960426 -417.999204  26.933 -1664.783887 -1675.656735 -1685.139651 -1547.788599
38674    gdb_38675                C1C2CC1CC1OC1C2       2.52325    1.867030    1.429360   1.6687   80.73 -0.2510  0.0793  0.3303   998.4249  0.186152 -387.075878 -387.068763 -387.067819 -387.106959  29.881 -2029.268097 -2043.467998 -2055.322898 -1886.145844
38675    gdb_38676              C1C2CC3CC(C3)CC12       2.47875    1.783350    1.375390   0.1511   87.54 -0.2607  0.0775  0.3382  1056.8611  0.210135 -351.141077 -351.133602 -351.132658 -351.172505  31.673 -2206.514289 -2222.266020 -2235.306912 -2050.494844
38676    gdb_38677              C1C2CC3CC(C3)OC12       2.57813    1.860480    1.426800   1.3916   80.70 -0.2263  0.0751  0.3014   998.3859  0.185389 -387.058983 -387.051654 -387.050710 -387.090518  30.549 -2018.666333 -2032.731947 -2044.586847 -1875.828969
38677    gdb_38678              C1C2CC3CC(CC12)O3       2.56571    1.830970    1.423920   1.4241   80.53 -0.2372  0.0766  0.3138  1003.9497  0.186423 -387.070106 -387.062959 -387.062015 -387.101230  30.018 -2025.646115 -2039.825936 -2051.680836 -1882.550845
38678    gdb_38679              C1C2CC3CC(CN12)O3       2.65123    1.859150    1.459600   2.1463   77.61 -0.2125  0.0822  0.2947   971.2691  0.174190 -403.101124 -403.094038 -403.093094 -403.132228  29.321 -1896.506018 -1909.834937 -1921.096841 -1759.775572
38679    gdb_38680                C1C2CC3OC3CC1O2       2.60673    1.926990    1.484640   0.0960   73.60 -0.2428  0.0826  0.3254   944.4913  0.162339 -423.005426 -422.998600 -422.997656 -423.036286  28.270 -1848.725600 -1861.329118 -1871.998026 -1718.579606
38680    gdb_38681              C1C2OC3CC(C3)OC12       2.85476    1.871820    1.479610   1.4356   74.45 -0.2310  0.0767  0.3077   941.7249  0.160783 -422.976570 -422.969542 -422.968597 -423.007845  29.125 -1830.618201 -1843.094962 -1853.763242 -1700.732623
38681    gdb_38682             C1C2C3OC(CN12)C=C3       3.03907    1.962580    1.654230   0.8704   74.20 -0.2142  0.0064  0.2206   874.5850  0.151126 -401.916790 -401.910456 -401.909512 -401.947074  26.997 -1781.177394 -1793.201094 -1803.277006 -1657.303352
38682    gdb_38683             C1C2CC3CC(C=C3)C12       2.57365    1.954050    1.681630   0.1583   84.38 -0.2317  0.0203  0.2520   936.5585  0.187408 -349.957871 -349.951215 -349.950271 -349.988325  29.240 -2091.893495 -2106.382051 -2118.236951 -1948.633818
38683    gdb_38684             C1C2CC3OC(C=C3)C12       2.67641    2.002200    1.724260   1.4056   76.94 -0.2386  0.0114  0.2500   891.1122  0.163208 -385.878889 -385.872447 -385.871503 -385.909240  27.840 -1905.998347 -1918.843456 -1929.512364 -1775.788974
38684    gdb_38685               C1C2CC3OC3C1C=C2       2.83711    1.929960    1.615520   1.7190   77.16 -0.2390  0.0127  0.2517   903.4233  0.163339 -385.890806 -385.884417 -385.883473 -385.921098  27.612 -1913.476371 -1926.354739 -1937.023647 -1783.229976
38685    gdb_38686               C1C2NC2C2OC1C=C2       2.70842    2.043430    1.752780   1.4766   73.63 -0.2359  0.0184  0.2542   865.7607  0.151697 -401.921109 -401.914792 -401.913848 -401.951389  27.042 -1783.887605 -1795.921973 -1805.997885 -1660.011054
38686    gdb_38687               C1C2OC2C2OC1C=C2       2.72273    2.077740    1.777460   0.4972   69.75 -0.2448  0.0090  0.2538   843.6074  0.138831 -421.805795 -421.799566 -421.798622 -421.836038  26.307 -1723.797971 -1734.999007 -1744.481923 -1606.635766
38687    gdb_38688             C1C2OC3CC(C=C3)C12       2.66742    2.023750    1.757740   1.4194   77.17 -0.2270  0.0057  0.2327   883.1478  0.162965 -385.872584 -385.866156 -385.865212 -385.902872  27.966 -1902.041902 -1914.895797 -1925.564705 -1771.792997
38688    gdb_38689             C1C2OC3OC(C=C3)C12       2.78848    2.076600    1.806330   1.8331   69.55 -0.2379 -0.0022  0.2357   837.3075  0.138855 -421.799060 -421.792878 -421.791934 -421.829214  26.471 -1719.571698 -1730.802226 -1740.285142 -1602.353644
38689    gdb_38690              C1C2CC3CC(CC13)C2       2.37654    2.023160    1.957860   0.0071   86.27 -0.2862  0.0785  0.3647   925.2880  0.213223 -351.203753 -351.197574 -351.196630 -351.233690  28.575 -2245.844043 -2262.409026 -2275.449918 -2088.888982
38690    gdb_38691              C1C2CC3CC(CC13)O2       2.43724    2.120780    2.026900   1.3833   79.33 -0.2355  0.0798  0.3153   875.1404  0.189239 -387.122455 -387.116521 -387.115577 -387.152231  27.201 -2058.495584 -2073.436573 -2085.291473 -1914.554432
38691    gdb_38692              C1C2CC3CC(O2)C1O3       2.52637    2.160340    2.072840   0.2938   72.22 -0.2423  0.0856  0.3279   831.6203  0.164813 -423.056921 -423.051136 -423.050192 -423.086637  25.934 -1881.039176 -1894.295931 -1904.964839 -1750.175312
38692    gdb_38693              C1C2CC3CC1C(O2)O3       2.53598    2.161790    2.060200   2.4550   71.63 -0.2462  0.0805  0.3267   832.6428  0.165151 -423.061691 -423.055949 -423.055005 -423.091389  25.752 -1884.032394 -1897.316132 -1907.985040 -1753.157235
38693    gdb_38694              C1C2CC3OC(C2)OC13       2.52972    2.165600    2.065950   1.9282   71.91 -0.2486  0.0818  0.3304   831.9373  0.164925 -423.060364 -423.054613 -423.053669 -423.090067  25.771 -1883.199690 -1896.477780 -1907.146688 -1752.327668
38694    gdb_38695              C1C2CC3OC(CC13)C2       2.44983    2.091210    2.011290   1.4519   79.18 -0.2362  0.0804  0.3166   878.3739  0.188938 -387.130921 -387.124920 -387.123976 -387.160762  27.317 -2063.808075 -2078.707021 -2090.561921 -1919.907711
38695    gdb_38696              C1C2CC3OC(CC13)O2       2.51934    2.195820    2.087370   2.0522   71.95 -0.2468  0.0829  0.3297   828.1800  0.165065 -423.055227 -423.049509 -423.048565 -423.084883  25.791 -1879.976176 -1893.274974 -1903.943882 -1749.074661
38696    gdb_38697                C1C2OC3CN1CC2O3       2.61785    2.219780    2.116520   1.0774   68.44 -0.2092  0.0898  0.2991   800.5903  0.153372 -439.087365 -439.081789 -439.080845 -439.116946  24.817 -1751.538889 -1764.037613 -1774.113525 -1626.967685
38697    gdb_38698               C1C2CC3CC12C=CC3       2.59587    2.035730    1.537010   0.2806   86.31 -0.2120  0.0243  0.2364   955.6038  0.186452 -349.945108 -349.938304 -349.937360 -349.975667  29.825 -2083.884598 -2098.280282 -2110.135182 -1940.690809
38698    gdb_38699               C1C2CC3CC12N=CO3       2.72193    2.185130    1.654240   2.1001   74.49 -0.2199  0.0165  0.2364   866.3257  0.151384 -401.930643 -401.924367 -401.923423 -401.960794  27.057 -1789.870276 -1801.930372 -1812.006284 -1665.912776
38699    gdb_38700               C1C2CC3CC=CC12O3       2.75233    2.079900    1.564080   1.4928   79.20 -0.2186  0.0153  0.2338   912.7278  0.162084 -385.871790 -385.865143 -385.864199 -385.902330  28.533 -1901.543660 -1914.260130 -1924.929038 -1771.452887
38700    gdb_38701               C1C2NC22CC1CC=C2       2.59900    2.074870    1.555260   1.8972   82.11 -0.2159  0.0189  0.2348   929.6267  0.174914 -365.981152 -365.974479 -365.973535 -366.011624  29.087 -1957.898361 -1971.487068 -1982.748972 -1821.027353
38701    gdb_38702               C1C2OC22CC1CC=C2       2.61110    2.098240    1.567510   2.2489   78.14 -0.2286  0.0113  0.2399   910.0105  0.161863 -385.859797 -385.853185 -385.852241 -385.890245  28.552 -1894.017945 -1906.756378 -1917.425286 -1763.869441
38702    gdb_38703               C1C2OC3CC12C=CC3       2.68717    2.109520    1.593630   1.3434   78.87 -0.2182  0.0157  0.2340   902.6573  0.162242 -385.862713 -385.856163 -385.855219 -385.893079  28.415 -1895.847761 -1908.625099 -1919.294007 -1765.647801
38703    gdb_38704               C1C2OC3CC12N=CO3       2.82538    2.265340    1.707450   1.2267   66.77 -0.2327  0.0040  0.2366   816.9480  0.127258 -437.849674 -437.843677 -437.842733 -437.879634  25.537 -1602.728267 -1613.185704 -1622.075624 -1491.765851
38704    gdb_38705               C1C2OC3CC=CC12O3       2.84709    2.163430    1.624650   1.6197   71.64 -0.2265  0.0044  0.2309   859.5218  0.137806 -421.791841 -421.785473 -421.784528 -421.822143  27.059 -1715.041710 -1726.155522 -1735.637811 -1597.916528
38705    gdb_38706               C1C2CC3CC12CC=C3       2.56172    2.078220    1.561320   0.1006   86.02 -0.2356  0.0244  0.2601   947.4684  0.186850 -349.951411 -349.944737 -349.943793 -349.981786  29.542 -2087.839787 -2102.317047 -2114.171947 -1944.530537
38706    gdb_38707               C1C2CC3CC12OC=N3       2.67694    2.221310    1.667290   1.7294   74.19 -0.2370  0.0164  0.2534   863.5513  0.151421 -401.929610 -401.923371 -401.922427 -401.959709  27.005 -1789.222059 -1801.305373 -1811.381285 -1665.231928
38707    gdb_38708               C1C2CC3OC12CC=C3       2.71581    2.124480    1.591620   1.4887   78.92 -0.2420  0.0174  0.2595   903.7735  0.162437 -385.878878 -385.872377 -385.871433 -385.909181  28.258 -1905.991444 -1918.799530 -1929.468438 -1775.751951
38708    gdb_38709               C1C2OC22CC1C=CC2       2.58347    2.139270    1.592210   2.0226   78.17 -0.2472  0.0120  0.2592   902.5202  0.162462 -385.868533 -385.862080 -385.861136 -385.898775  28.184 -1899.499863 -1912.338070 -1923.006978 -1769.222092
38709    gdb_38710               C1C2OC3CC12CC=C3       2.65491    2.143040    1.612500   1.7144   78.45 -0.2325  0.0063  0.2389   897.1149  0.162640 -385.866115 -385.859675 -385.858730 -385.896340  28.136 -1897.982547 -1910.828911 -1921.497191 -1767.694108
38710    gdb_38711               C1C2OC3OC12CC=C3       2.81601    2.197160    1.647550   1.9883   71.21 -0.2393  0.0016  0.2408   853.1017  0.138169 -421.796234 -421.789981 -421.789037 -421.826373  26.805 -1717.798357 -1728.984333 -1738.467249 -1600.570891
38711    gdb_38712                C1C2CC3CC12CCC3       2.43140    1.954400    1.511610   0.2761   87.84 -0.2351  0.0777  0.3128  1005.5926  0.210738 -351.156778 -351.149706 -351.148762 -351.187556  31.114 -2216.366808 -2232.371425 -2245.412317 -2059.939482
38712    gdb_38713                C1C2CC3CC12CCO3       2.55955    1.985420    1.565370   1.1791   81.16 -0.2359  0.0799  0.3159   950.8204  0.186565 -387.072717 -387.065868 -387.064924 -387.103353  29.726 -2027.284541 -2041.651360 -2053.506260 -1883.883047
38713    gdb_38714                C1C2CC3CC12COC3       2.54140    1.995660    1.568920   1.1658   81.13 -0.2377  0.0842  0.3219   950.7910  0.186637 -387.071127 -387.064267 -387.063323 -387.101804  29.563 -2026.286802 -2040.646718 -2052.501618 -1882.911036
38714    gdb_38715                C1C2CC3CC12OCC3       2.46097    2.070050    1.570300   1.3915   80.64 -0.2323  0.0793  0.3116   949.9067  0.186538 -387.070649 -387.063842 -387.062898 -387.101235  29.699 -2025.986853 -2040.380026 -2052.234927 -1882.553983
38715    gdb_38716                C1C2CC3CC12OCO3       2.59875    2.103180    1.631800   1.5227   73.66 -0.2428  0.0793  0.3222   895.3647  0.162621 -422.990293 -422.983774 -422.982830 -423.020668  28.154 -1839.229507 -1852.025670 -1862.694578 -1708.779171
38716    gdb_38717                C1C2CC3CCCC12O3       2.57311    1.997180    1.547240   1.4849   80.89 -0.2390  0.0780  0.3170   959.2314  0.186387 -387.087478 -387.080573 -387.079629 -387.118185  29.840 -2036.547202 -2050.878880 -2062.733780 -1893.190260
38717    gdb_38718                C1C2CC3COCC12O3       2.69218    2.033630    1.600820   0.9164   74.16 -0.2366  0.0870  0.3236   906.7641  0.162227 -422.999573 -422.992876 -422.991932 -423.030177  28.317 -1845.052790 -1857.737257 -1868.406165 -1714.746154
38718    gdb_38719                C1C2CC3OC12CCO3       2.70969    2.039490    1.603810   1.9219   73.85 -0.2481  0.0799  0.3279   904.3398  0.162415 -423.009167 -423.002532 -423.001587 -423.039708  28.254 -1851.073111 -1863.796484 -1874.464764 -1720.726942
38719    gdb_38720                C1C2NC22CC1COC2       2.54313    2.029990    1.582700   2.3099   77.24 -0.2314  0.0775  0.3088   926.5246  0.175016 -403.106694 -403.099940 -403.098996 -403.137321  28.877 -1900.001243 -1913.538495 -1924.800399 -1762.971475
38720    gdb_38721                C1C2NC22CC1OCC2       2.55506    2.026240    1.581370   0.8416   77.24 -0.2296  0.0804  0.3101   925.7549  0.175008 -403.109306 -403.102569 -403.101625 -403.139890  29.015 -1901.640297 -1915.188216 -1926.450120 -1764.583546
38721    gdb_38722                C1C2OC22CC1CCC2       2.43771    2.015360    1.535660   2.2387   80.02 -0.2502  0.0740  0.3242   961.2000  0.186342 -387.074695 -387.067820 -387.066876 -387.105378  29.785 -2028.525754 -2042.876257 -2054.731157 -1885.153753
38722    gdb_38723                C1C2OC22CC1COC2       2.55320    2.049040    1.591360   1.7828   73.40 -0.2470  0.0687  0.3157   908.0809  0.162048 -422.984947 -422.978251 -422.977307 -423.015564  28.330 -1835.874843 -1848.559938 -1859.228846 -1705.576365
38723    gdb_38724                C1C2OC22CC1OCC2       2.56310    2.050840    1.591880   0.9378   73.48 -0.2528  0.0730  0.3258   906.6116  0.162065 -422.988487 -422.981825 -422.980880 -423.019037  28.435 -1838.096225 -1850.802655 -1861.470936 -1707.755703
38724    gdb_38725                C1C2OC3CC12CCC3       2.50106    2.023180    1.552650   1.6108   80.51 -0.2281  0.0782  0.3063   956.4219  0.186616 -387.074021 -387.067158 -387.066214 -387.104705  29.707 -2028.102813 -2042.460846 -2054.315746 -1884.731439
38725    gdb_38726                C1C2OC3CC12CCO3       2.63706    2.066470    1.607450   2.2559   73.55 -0.2385  0.0772  0.3157   902.2365  0.162612 -422.995692 -422.989063 -422.988119 -423.026261  28.184 -1842.617428 -1855.344565 -1866.013473 -1712.288828
38726    gdb_38727                C1C2OC3CC12COC3       2.61922    2.064010    1.608570   1.6080   73.84 -0.2329  0.0820  0.3149   902.7821  0.162298 -422.986712 -422.980013 -422.979069 -423.017368  28.230 -1836.982397 -1849.665609 -1860.334517 -1706.708391
38727    gdb_38728                C1C2OC3CC12OCC3       2.55661    2.146020    1.568480   1.3190   73.34 -0.2221  0.0808  0.3029   907.2151  0.161993 -422.984921 -422.978245 -422.977301 -423.015502  28.519 -1835.858528 -1848.556173 -1859.225081 -1705.537459
38728    gdb_38729                C1C2OC3CCCC12O3       2.64875    2.074510    1.591980   1.8235   73.50 -0.2376  0.0807  0.3183   909.7438  0.162186 -423.007310 -423.000637 -422.999693 -423.037897  28.357 -1849.907827 -1862.607354 -1873.276262 -1719.590523
38729    gdb_38730                C1C2OC3COCC12O3       2.77682    2.110200    1.645330   0.8808   66.78 -0.2418  0.0824  0.3242   858.3032  0.137938 -458.917511 -458.911040 -458.910096 -458.948002  26.841 -1657.224914 -1668.273465 -1677.756381 -1539.962307
38730    gdb_38731                C1N2CC3CC12CCO3       2.63932    2.029550    1.617800   1.5184   77.87 -0.2277  0.0866  0.3144   918.2963  0.174581 -403.114652 -403.107941 -403.106997 -403.145168  28.944 -1904.994960 -1918.559194 -1929.821098 -1767.895538
38731    gdb_38732                C1N2CC3CC12COC3       2.63275    2.024070    1.601870   2.3076   78.04 -0.2278  0.0819  0.3097   923.5935  0.174501 -403.109963 -403.103190 -403.102246 -403.140618  28.792 -1902.052570 -1915.577899 -1926.839803 -1765.040372
38732    gdb_38733              C1C2CC3CC1C1C2C31       2.31278    2.312440    2.248540   0.1511   82.46 -0.2609  0.0858  0.3466   846.6529  0.189055 -349.985107 -349.979416 -349.978472 -350.014608  26.649 -2108.984330 -2124.078432 -2135.933332 -1965.126637
38733    gdb_38734              C1C2CC3CC1C1C2N31       2.38172    2.351910    2.277610   1.6317   78.70 -0.2230  0.0869  0.3100   821.7571  0.177523 -366.027787 -366.022204 -366.021260 -366.057244  25.711 -1987.162243 -2001.434935 -2012.696839 -1849.654314
38734    gdb_38735              C1C2CC3OC1C1C2C31       2.38360    2.371740    2.352120   1.5794   75.22 -0.2372  0.0838  0.3210   799.8623  0.165023 -385.909383 -385.903946 -385.903002 -385.938738  25.155 -1925.133606 -1938.609362 -1949.278270 -1794.299235
38735    gdb_38736              C1C2OC3CC1N1C2C31       2.44415    2.425000    2.381190   0.2959   71.61 -0.2300  0.0903  0.3202   775.3693  0.153311 -401.950366 -401.945019 -401.944075 -401.979685  24.302 -1802.246636 -1814.889687 -1824.965599 -1677.767048
38736    gdb_38737              C1C2OC3CN1C1C2C31       2.47409    2.431060    2.417510   1.1554   71.71 -0.2088  0.0915  0.3003   768.9064  0.153418 -401.939451 -401.934175 -401.933230 -401.968700  24.193 -1795.397375 -1808.084980 -1818.160264 -1670.873862
38737    gdb_38738              C1C2OC3OC1C1C2C31       2.46025    2.459020    2.438700   2.4282   67.61 -0.2443  0.0795  0.3238   753.8768  0.141122 -421.837759 -421.832601 -421.831656 -421.866954  23.558 -1743.855669 -1755.728766 -1765.211055 -1626.035834
38738    gdb_38739               C1C2CC3CC1C2C=C3       2.69178    1.962550    1.860920   0.1316   84.87 -0.2335  0.0253  0.2588   900.6906  0.188335 -349.972947 -349.966747 -349.965803 -350.002884  28.093 -2101.353821 -2116.128520 -2127.983420 -1957.769722
38739    gdb_38740               C1C2CC3OC1C2C=C3       2.80105    2.031150    1.916520   1.3884   77.92 -0.2325  0.0134  0.2459   853.2666  0.163899 -385.892035 -385.886023 -385.885079 -385.921851  26.881 -1914.247580 -1927.362518 -1938.031426 -1783.702490
38740    gdb_38741               C1C2OC3CC1C=CC23       2.77361    2.012950    1.896030   1.5516   77.28 -0.2350  0.0149  0.2499   855.4005  0.164287 -385.899117 -385.893160 -385.892215 -385.928921  26.618 -1918.691599 -1931.841050 -1942.509330 -1788.138979
38741    gdb_38742               C1C2OC3CN1C2C=C3       2.87464    2.078970    1.973380   0.5147   74.70 -0.2078  0.0004  0.2082   823.1340  0.152055 -401.918199 -401.912310 -401.911366 -401.947930  26.096 -1782.061554 -1794.364496 -1804.440408 -1657.840500
38742    gdb_38743               C1C2OC3OC1C2C=C3       2.91863    2.111620    1.977780   1.7369   70.72 -0.2409  0.0037  0.2446   805.3998  0.139655 -421.815875 -421.810093 -421.809149 -421.845543  25.510 -1730.123262 -1741.604794 -1751.087710 -1612.600239
38743    gdb_38744               C1C2CC3CC2C1C=C3       2.42821    2.186430    1.780520   0.2908   85.06 -0.2284  0.0253  0.2537   907.7290  0.187991 -349.973159 -349.966818 -349.965874 -350.003282  28.313 -2101.486853 -2116.173074 -2128.027974 -1958.019470
38744    gdb_38745               C1C2CC3OC2C1C=C3       2.49227    2.274150    1.816530   1.3435   77.50 -0.2361  0.0146  0.2507   863.1460  0.163976 -385.897312 -385.891198 -385.890253 -385.927331  26.848 -1917.558945 -1930.609877 -1941.278158 -1787.141239
38745    gdb_38746               C1C2OC3C=CC1CC23       2.48150    2.259900    1.836510   1.8799   77.39 -0.2303  0.0048  0.2352   860.4383  0.164011 -385.897188 -385.891105 -385.890161 -385.927156  26.781 -1917.481134 -1930.551519 -1941.220427 -1787.031425
38746    gdb_38747               C1C2OC3C=CC1OC23       2.54633    2.352600    1.873570   0.7397   70.04 -0.2398 -0.0065  0.2333   816.5822  0.139901 -421.819789 -421.813935 -421.812991 -421.849643  25.324 -1732.579332 -1744.015683 -1753.498599 -1615.173025
38747    gdb_38748               C1C2OC3CC2C1C=C3       2.49824    2.279930    1.847350   1.5711   77.89 -0.2309  0.0115  0.2423   857.8293  0.163729 -385.894884 -385.888771 -385.887827 -385.924858  26.958 -1916.035353 -1929.086913 -1939.755821 -1785.589410
38748    gdb_38749               C1C2OC3OC2C1C=C3       2.57356    2.370940    1.887070   1.6276   70.24 -0.2396  0.0020  0.2416   813.5887  0.139724 -421.821772 -421.815908 -421.814964 -421.851620  25.404 -1733.823682 -1745.253759 -1754.736675 -1616.413611
38749    gdb_38750                C1C2CC3CC2C1CC3       2.22926    2.145940    1.713070   0.1434   86.46 -0.2711  0.0742  0.3454   962.1850  0.211706 -351.180520 -351.173796 -351.172852 -351.211051  29.825 -2231.265127 -2247.488117 -2260.529009 -2074.682806
38750    gdb_38751                C1C2CC3CC2C1CO3       2.33136    2.203420    1.792860   1.4606   79.93 -0.2365  0.0763  0.3129   906.8718  0.187488 -387.101639 -387.095160 -387.094216 -387.131994  28.381 -2045.433356 -2060.032353 -2071.887253 -1901.855532
38751    gdb_38752                C1C2CC3CC2C1OC3       2.28832    2.239170    1.779570   1.3469   79.70 -0.2334  0.0718  0.3052   908.4394  0.187517 -387.100785 -387.094287 -387.093343 -387.131170  28.400 -2044.897464 -2059.484538 -2071.339438 -1901.338465
38752    gdb_38753                C1C2CC3CCC1C2O3       2.29441    2.233480    1.750260   1.2496   79.13 -0.2362  0.0737  0.3099   915.5489  0.187864 -387.107085 -387.100580 -387.099635 -387.137541  28.323 -2048.850770 -2063.433452 -2075.287725 -1905.336325
38753    gdb_38754                C1C2CC3COC1C2O3       2.36143    2.309690    1.799410   1.8485   72.51 -0.2290  0.0664  0.2954   867.4335  0.163583 -423.022316 -423.016010 -423.015066 -423.052717  26.861 -1859.324227 -1872.254050 -1882.922958 -1728.890206
38754    gdb_38755                C1C2CC3OC2C1CO3       2.41365    2.296980    1.835130   1.7055   72.42 -0.2450  0.0757  0.3207   859.6894  0.163846 -423.033846 -423.027634 -423.026690 -423.064079  26.713 -1866.559406 -1879.548215 -1890.217123 -1736.019964
38755    gdb_38756                C1C2CCC3CC2C1O3       2.30483    2.213300    1.778420   1.5236   79.71 -0.2377  0.0772  0.3149   911.5319  0.187509 -387.107497 -387.100986 -387.100041 -387.137895  28.477 -2049.109304 -2063.688221 -2075.542493 -1905.558463
38756    gdb_38757                C1C2CCC3OC1C2O3       2.38241    2.298010    1.815410   1.5716   72.28 -0.2481  0.0761  0.3242   866.1347  0.163690 -423.036359 -423.030090 -423.029146 -423.066667  26.858 -1868.136336 -1881.089377 -1891.758285 -1737.643957
38757    gdb_38758                C1C2COC3CC2C1O3       2.41686    2.278720    1.855410   2.4959   72.70 -0.2508  0.0781  0.3289   857.5774  0.163698 -423.034400 -423.028213 -423.027269 -423.064576  26.768 -1866.907046 -1879.911542 -1890.580451 -1736.331836
38758    gdb_38759                C1C2NCC3OC1C2O3       2.43404    2.339560    1.842700   1.8338   69.20 -0.2165  0.0712  0.2877   839.9440  0.151939 -439.070992 -439.064761 -439.063817 -439.101291  26.473 -1741.264684 -1753.352390 -1763.428302 -1617.144031
38759    gdb_38760                C1C2OC3CC2C1OC3       2.35870    2.317350    1.849420   1.0765   72.90 -0.2371  0.0752  0.3124   858.3701  0.163382 -423.025979 -423.019737 -423.018793 -423.056173  26.994 -1861.622793 -1874.592776 -1885.261684 -1731.058878
38760    gdb_38761                C1C2OC3CCC1CC23       2.28341    2.223840    1.779920   1.7185   79.40 -0.2368  0.0785  0.3153   911.4011  0.187786 -387.110648 -387.104165 -387.103220 -387.141061  28.245 -2051.086585 -2065.683072 -2077.537344 -1907.545156
38761    gdb_38762                C1C2OC3CCC1OC23       2.35096    2.311980    1.817170   0.5085   72.24 -0.2458  0.0811  0.3269   866.0659  0.163806 -423.035698 -423.029419 -423.028475 -423.066060  26.771 -1867.721553 -1880.668318 -1891.337226 -1737.263059
38762    gdb_38763                C1C2OC3COC1C2O3       2.44040    2.394300    1.873090   1.1064   65.63 -0.2382  0.0650  0.3033   817.3681  0.139322 -458.949973 -458.943917 -458.942973 -458.980174  25.426 -1677.595111 -1688.904078 -1698.386994 -1560.150526
38763    gdb_38764                C1C2OC3COC1CC23       2.40597    2.252430    1.844220   2.3351   72.82 -0.2433  0.0802  0.3235   861.1397  0.163449 -423.028095 -423.021848 -423.020903 -423.058328  26.841 -1862.950602 -1875.917448 -1886.585728 -1732.411159
38764    gdb_38765                C1C2OC3COC1OC23       2.49368    2.340450    1.883410   1.2746   65.47 -0.2534  0.0795  0.3329   815.7411  0.139562 -458.958451 -458.952434 -458.951490 -458.988612  25.256 -1682.915132 -1694.248572 -1703.731488 -1565.445447
38765    gdb_38766               C1C2C=CC3NC3CN12       3.12726    1.620940    1.200250   0.9215   80.89 -0.2217  0.0077  0.2293  1043.4879  0.162690 -382.015436 -382.008386 -382.007441 -382.046526  29.205 -1830.807708 -1843.270664 -1853.938945 -1700.701875
38766    gdb_38767               C1C2C=CC3OC3CN12       3.14564    1.631650    1.206900   1.7348   76.64 -0.2305 -0.0030  0.2274  1021.7016  0.149845 -401.897326 -401.890354 -401.889410 -401.928402  28.491 -1768.963559 -1780.586908 -1790.662820 -1645.586504
38767    gdb_38768               C1C2CC3CC3C=CC12       3.01356    1.549210    1.157130   0.3704   87.98 -0.2313  0.0210  0.2523  1110.2454  0.185828 -349.940561 -349.933197 -349.932253 -349.971897  31.017 -2081.031315 -2095.075593 -2106.930493 -1938.325100
38768    gdb_38769               C1C2CC3NC3C=CC12       3.04309    1.568240    1.165380   1.5963   84.22 -0.2392  0.0160  0.2552  1083.8754  0.174530 -365.981982 -365.974761 -365.973817 -366.013237  30.170 -1958.419193 -1971.664026 -1982.925930 -1822.039525
38769    gdb_38770               C1C2CC3OC3C=CC12       3.05862    1.579230    1.171990   2.1367   79.89 -0.2467  0.0060  0.2528  1061.5471  0.161722 -385.864786 -385.857646 -385.856702 -385.896024  29.451 -1897.148587 -1909.555695 -1920.224603 -1767.495815
38770    gdb_38771               C1C2NC2C=CC2NC12       3.07840    1.586860    1.174040   2.9188   80.45 -0.2429  0.0114  0.2543  1057.4682  0.163189 -382.022800 -382.015726 -382.014782 -382.053956  29.332 -1835.428684 -1847.876581 -1858.545489 -1705.364267
38771    gdb_38772               C1C2NC2C=CC2OC12       3.09399    1.598330    1.180920   3.0259   76.15 -0.2514  0.0015  0.2529  1035.2255  0.150380 -401.905375 -401.898382 -401.897437 -401.936515  28.613 -1774.014379 -1785.624550 -1795.699835 -1650.677485
38772    gdb_38773               C1C2OC2C=CC2OC12       3.10970    1.609580    1.187680   2.1401   71.95 -0.2610 -0.0089  0.2521  1013.2848  0.137564 -421.787438 -421.780526 -421.779582 -421.818560  27.891 -1712.278788 -1723.051235 -1732.534151 -1595.668163
38773    gdb_38774               C1C2OC3CC3C=CC12       3.03841    1.684980    1.229700   1.0886   81.43 -0.2268  0.0185  0.2453  1036.1135  0.161241 -385.859038 -385.851915 -385.850971 -385.890200  29.614 -1893.541665 -1905.959441 -1916.628349 -1763.841203
38774    gdb_38775              C1C2C3C4NC4CC1N23       2.87000    1.955140    1.649190   1.8829   76.83 -0.2199  0.0651  0.2850   896.9688  0.164161 -382.008716 -382.002355 -382.001411 -382.038994  27.403 -1826.590848 -1839.486158 -1850.155066 -1695.975477
38775    gdb_38776            C1C2C3C4OC(CN12)C34       2.95572    2.004830    1.685600   1.7652   73.37 -0.2195  0.0779  0.2974   866.3466  0.150948 -401.878812 -401.872582 -401.871638 -401.908995  26.714 -1757.345857 -1769.434818 -1779.510730 -1633.408437
38776    gdb_38777              C1C2C3C4OC4CC1C23       2.81201    1.977960    1.644410   1.8999   76.66 -0.2449  0.0810  0.3259   897.9248  0.162964 -385.853293 -385.846937 -385.845992 -385.883574  27.439 -1889.936626 -1902.835701 -1913.503982 -1759.683328
38777    gdb_38778              C1C2C3C4OC4CC1N23       2.89607    1.991760    1.677150   0.5825   72.98 -0.2307  0.0697  0.3004   872.4125  0.151303 -401.894286 -401.888018 -401.887073 -401.924526  26.644 -1767.055931 -1779.121047 -1789.196331 -1643.154279
38778    gdb_38779            C1C2CC3CC4C(C12)C34       2.75075    1.883040    1.570080   0.3843   83.77 -0.2406  0.0780  0.3187   956.2128  0.187071 -349.920610 -349.913953 -349.913009 -349.951122  29.152 -2068.511882 -2082.999810 -2094.854710 -1925.288601
38779    gdb_38780              C1C2CC3NC3C3C2N13       2.85485    1.969810    1.631410   2.8493   76.77 -0.2179  0.0639  0.2818   897.7925  0.164111 -382.002630 -381.996300 -381.995356 -382.032879  27.360 -1822.771828 -1835.686591 -1846.355499 -1692.138259
38780    gdb_38781              C1C2CC3OC3C3C2N13       2.88141    2.005100    1.657170   2.7446   72.91 -0.2292  0.0670  0.2962   873.7888  0.151242 -401.887846 -401.881604 -401.880660 -401.918060  26.614 -1763.014773 -1775.096204 -1785.172116 -1639.096806
38781    gdb_38782            C1C2CC3OC4C(C12)C34       2.84657    1.988100    1.651600   1.6611   76.50 -0.2253  0.0813  0.3066   895.1520  0.162811 -385.845143 -385.838779 -385.837835 -385.875418  27.596 -1884.822428 -1897.716483 -1908.385391 -1754.565365
38782    gdb_38783              C1C2CC3OC4C3C4N12       2.89363    2.058270    1.702570   1.3987   73.29 -0.2096  0.0763  0.2859   861.8504  0.150797 -401.878583 -401.872326 -401.871381 -401.908789  26.771 -1757.202158 -1769.274176 -1779.349460 -1633.279170
38783    gdb_38784              C1C2OC2C2C3OC1C23       2.92561    2.038800    1.674060   3.1866   69.58 -0.2268  0.0751  0.3020   853.5893  0.138369 -421.768755 -421.762594 -421.761649 -421.798956  26.061 -1700.555038 -1711.798744 -1721.281032 -1583.366477
38784    gdb_38785            C1C2OC3CC4C(C12)C34       2.86786    1.950790    1.631250   1.3740   76.63 -0.2231  0.0738  0.2969   902.2704  0.162693 -385.837455 -385.831031 -385.830087 -385.867807  27.856 -1879.998139 -1892.854543 -1903.523451 -1749.789394
38785    gdb_38786              C1C2OC3CC4C3N4C12       2.90126    2.034690    1.691960   0.6741   73.53 -0.2117  0.0754  0.2871   866.9342  0.150448 -401.870700 -401.864389 -401.863445 -401.900960  27.116 -1752.255504 -1764.293637 -1774.369549 -1628.366402
38786    gdb_38787            C1C2OC3CN4C(C12)C34       2.94259    1.969540    1.641650   0.9820   72.94 -0.2246  0.0674  0.2920   879.1485  0.150872 -401.871731 -401.865394 -401.864449 -401.902050  27.093 -1752.902466 -1764.924283 -1774.999568 -1629.050387
38787    gdb_38788              C1C2CC3CC4C1C2C34       2.56396    2.259510    1.839140   0.1686   83.26 -0.2503  0.0763  0.3267   880.9630  0.187368 -349.928821 -349.922766 -349.921822 -349.958690  27.512 -2073.664359 -2088.530047 -2100.384947 -1930.037589
38788    gdb_38789              C1C2CC3OC4C1C2C34       2.64209    2.350210    1.929610   1.6775   76.12 -0.2393  0.0702  0.3094   828.2245  0.163491 -385.857233 -385.851455 -385.850511 -385.886933  25.875 -1892.409012 -1905.670787 -1916.339695 -1761.791131
38789    gdb_38790              C1C2CC3OC4C1N2C34       2.71468    2.405280    1.964200   0.4690   72.41 -0.2183  0.0601  0.2784   802.0832  0.151967 -401.897453 -401.891784 -401.890840 -401.927111  24.946 -1769.043252 -1781.484246 -1791.560158 -1644.776390
38790    gdb_38791              C1C2OC3C4OC1C4C23       2.75268    2.395990    1.988700   2.9157   68.98 -0.2369  0.0530  0.2900   783.6777  0.139400 -421.778276 -421.772753 -421.771809 -421.807835  24.285 -1706.529551 -1718.173608 -1727.656524 -1588.938129
38791    gdb_38792              C1C2OC3CC4C1C2C34       2.64591    2.343110    1.914950   1.4257   76.24 -0.2377  0.0733  0.3110   830.5518  0.163331 -385.853842 -385.848045 -385.847101 -385.883544  26.049 -1890.281129 -1903.530981 -1914.199889 -1759.664503
38792    gdb_38793              C1C2OC3CN4C1C2C34       2.69203    2.426120    1.963800   0.8268   72.77 -0.2140  0.0708  0.2848   800.8369  0.151719 -401.887698 -401.882052 -401.881107 -401.917291  25.128 -1762.921902 -1775.377328 -1785.452613 -1638.614252
38793    gdb_38794              C1C2C3C4CN1C2C3O4       3.16092    2.166070    1.803520   2.2069   73.09 -0.2061  0.0656  0.2716   819.2308  0.151887 -401.867054 -401.861415 -401.860471 -401.896681  25.007 -1749.967606 -1762.427425 -1772.503337 -1625.681291
38794    gdb_38795              C1C2CC3CC4C2C1C34       2.97048    2.064770    1.712200   0.0115   84.15 -0.2506  0.0873  0.3380   897.0725  0.187625 -349.914624 -349.908593 -349.907649 -349.944508  27.353 -2064.755614 -2079.636362 -2091.491262 -1921.138256
38795    gdb_38796              C1C2CC3OC4C2C1C34       3.05627    2.115440    1.758070   1.6276   76.43 -0.2301  0.0780  0.3081   849.8226  0.163686 -385.841188 -385.835428 -385.834484 -385.870897  25.819 -1882.340630 -1895.613700 -1906.282608 -1751.728397
38796    gdb_38797              C1C2CC3OC4C2N1C34       3.09550    2.186770    1.801190   1.3297   72.71 -0.2163  0.0593  0.2756   820.6858  0.152026 -401.874977 -401.869348 -401.868404 -401.904607  24.924 -1754.939360 -1767.405454 -1777.481366 -1630.654928
38797    gdb_38798              C1C2CN3CC4C3C1N24       3.15222    2.168340    1.808330   0.2873   77.21 -0.1970  0.0785  0.2754   835.8839  0.164080 -381.977316 -381.971508 -381.970564 -382.007059  25.763 -1806.887065 -1820.129388 -1830.798296 -1675.935977
38798    gdb_38799              C1C2OC3C2C2OC1C32       3.14690    2.168000    1.806240   0.7140   68.74 -0.2401  0.0648  0.3049   803.0009  0.139661 -421.765901 -421.760401 -421.759457 -421.795451  24.314 -1698.764127 -1710.422617 -1719.905533 -1581.167058
38799    gdb_38800              C1C2OC3CC4C2C1C34       3.09075    2.142240    1.772950   1.3870   77.32 -0.2282  0.0819  0.3102   847.2205  0.163077 -385.836598 -385.830723 -385.829779 -385.866377  26.221 -1879.460364 -1892.661270 -1903.330178 -1748.892056
38800    gdb_38801              C1C2OC3CN4C2C1C34       3.12995    2.211780    1.813300   0.7490   73.52 -0.2084  0.0698  0.2782   818.6818  0.151472 -401.870510 -401.864760 -401.863816 -401.900218  25.326 -1752.136277 -1764.526443 -1774.602355 -1627.900791
38801    gdb_38802               C1C2CC3CC=CC2C13       3.03737    1.834730    1.570770   0.1464   86.05 -0.2308  0.0226  0.2534   947.6805  0.187881 -349.965530 -349.959169 -349.958225 -349.995710  28.321 -2096.699587 -2111.373257 -2123.228157 -1953.267972
38802    gdb_38803               C1C2CC3OC=NC2C13       3.22319    1.936830    1.677570   2.0456   73.71 -0.2437  0.0180  0.2617   861.5479  0.152906 -401.954804 -401.948906 -401.947961 -401.984696  25.602 -1805.031521 -1817.328815 -1827.404099 -1680.911496
38803    gdb_38804               C1C2NC3C2N=COC13       3.27207    1.949970    1.681390   0.8087   70.04 -0.2270  0.0116  0.2386   840.6911  0.141485 -417.990433 -417.984633 -417.983688 -418.020286  24.922 -1678.784868 -1690.254477 -1699.736766 -1561.017744
38804    gdb_38805               C1C2OC3C2C=CCC13       3.11417    1.855800    1.575970   1.7587   78.10 -0.2398  0.0118  0.2516   908.9415  0.163648 -385.885773 -385.879572 -385.878628 -385.915909  27.050 -1910.318119 -1923.314457 -1933.983366 -1779.973832
38805    gdb_38806               C1C2OC3C2N=COC13       3.30535    1.962070    1.685460   1.1750   66.04 -0.2421  0.0056  0.2478   823.2480  0.128604 -437.872165 -437.866431 -437.865487 -437.902005  24.305 -1616.841572 -1627.464044 -1636.353964 -1505.803854
38806    gdb_38807               C1C2OC3CC=CC2C13       3.16237    1.903530    1.605840   1.3899   79.21 -0.2265  0.0188  0.2454   901.7571  0.163468 -385.887028 -385.880838 -385.879894 -385.917133  27.050 -1911.105642 -1924.108884 -1934.777792 -1780.741903
38807    gdb_38808               C1C2OC3OC=NC2C13       3.36853    2.014490    1.718020   2.2837   66.65 -0.2468  0.0090  0.2558   816.1718  0.128601 -437.879968 -437.874282 -437.873338 -437.909742  24.203 -1621.738025 -1632.390617 -1641.280537 -1510.658892
38808    gdb_38809               C1C2C3N=COC3CN12       3.13541    1.845560    1.518140   1.0684   69.82 -0.2376  0.0159  0.2535   891.5132  0.139983 -417.999398 -417.992977 -417.992033 -418.030319  25.867 -1684.410486 -1695.490412 -1704.973328 -1567.313542
38809    gdb_38810               C1C2CC3CC=CC3C12       2.88310    1.716960    1.409250   0.2667   85.01 -0.2347  0.0306  0.2653  1007.1129  0.186763 -349.968462 -349.961462 -349.960518 -349.999648  29.536 -2098.539443 -2112.812135 -2124.667035 -1955.739103
38810    gdb_38811               C1C2CC3OC=NC3C12       3.01762    1.846170    1.502610   1.8172   73.26 -0.2481  0.0243  0.2723   916.4193  0.151681 -401.964884 -401.958319 -401.957375 -401.995879  26.815 -1811.356812 -1823.235557 -1833.311469 -1687.928929
38811    gdb_38812               C1C2NC2C2N=COC12       3.06798    1.891670    1.533580   2.7275   70.24 -0.2365  0.0311  0.2676   888.7395  0.140272 -418.006721 -418.000335 -417.999391 -418.037481  25.966 -1689.005734 -1700.107624 -1709.590540 -1571.807761
38812    gdb_38813               C1C2OC2C2N=COC12       3.10885    1.924250    1.554190   2.9322   66.50 -0.2458  0.0223  0.2681   865.4616  0.127500 -437.891070 -437.884775 -437.883830 -437.921810  25.158 -1628.704630 -1638.975069 -1647.864362 -1518.231670
38813    gdb_38814               C1C2OC3CC=CC3C12       3.09749    1.742320    1.414200   1.3366   78.78 -0.2310  0.0247  0.2557   966.5131  0.162073 -385.890116 -385.883258 -385.882314 -385.921527  28.216 -1913.043390 -1925.627456 -1936.296364 -1783.499177
38814    gdb_38815               C1C2OC3OC=NC3C12       3.15532    1.903890    1.540080   1.2189   66.21 -0.2567  0.0160  0.2727   868.5227  0.127354 -437.889155 -437.882827 -437.881883 -437.920117  25.346 -1627.502950 -1637.752682 -1646.642602 -1517.169297
38815    gdb_38816               C1C=CC2C3NC3CN12       3.10775    1.785100    1.459650   1.6424   79.36 -0.1961  0.0299  0.2261   948.4135  0.163145 -382.047328 -382.040521 -382.039577 -382.078468  28.008 -1850.820225 -1863.435666 -1874.104574 -1720.745767
38816    gdb_38817               C1C=CC2C3OC3CC12       2.99238    1.778180    1.473610   1.7057   78.15 -0.2334  0.0272  0.2606   950.1863  0.162569 -385.897393 -385.890644 -385.889700 -385.928383  27.929 -1917.609773 -1930.262237 -1940.931145 -1787.801379
38817    gdb_38818               C1C=CC2C3OC3CN12       3.14607    1.811720    1.477300   0.8794   75.52 -0.2038  0.0219  0.2258   925.1991  0.150426 -401.931975 -401.925274 -401.924330 -401.963089  27.164 -1790.706118 -1802.499522 -1812.575434 -1667.352909
38818    gdb_38819               C1C2CC3CC=CCC123       2.91190    1.681930    1.198490   0.1721   87.23 -0.2342  0.0333  0.2674  1079.4800  0.185443 -349.942277 -349.934818 -349.933874 -349.974343  30.566 -2082.108120 -2096.092786 -2107.947686 -1939.859987
38819    gdb_38820               C1C2CC3CN=COC123       3.11405    1.789050    1.276890   1.9256   76.08 -0.2376  0.0235  0.2611   982.8922  0.150429 -401.927462 -401.920546 -401.919602 -401.958825  27.884 -1787.874170 -1799.532660 -1809.608572 -1664.677211
38820    gdb_38821               C1C2CC3OC=NCC123       3.03585    1.812370    1.307800   2.0972   76.01 -0.2452  0.0323  0.2775   973.2009  0.150419 -401.931329 -401.924393 -401.923449 -401.962647  27.881 -1790.300747 -1801.946687 -1812.022599 -1667.075550
38821    gdb_38822               C1C2NC22CN=COC12       3.08008    1.825540    1.310400   2.2553   72.31 -0.2460  0.0266  0.2726   951.1381  0.139006 -417.973041 -417.966252 -417.965308 -418.004261  27.058 -1667.871231 -1678.720234 -1688.203150 -1550.961912
38822    gdb_38823               C1C2NC3CN=COC123       3.15266    1.821150    1.289780   1.1190   72.32 -0.2174  0.0170  0.2344   955.8173  0.138873 -417.959501 -417.952680 -417.951736 -417.990804  27.313 -1659.374759 -1670.203682 -1679.686598 -1542.517523
38823    gdb_38824               C1C2OC22CC=CCC12       2.98022    1.715180    1.213820   1.8109   79.66 -0.2408  0.0241  0.2648  1033.8495  0.161156 -385.868553 -385.861350 -385.860406 -385.900214  29.234 -1899.512414 -1911.879988 -1922.548897 -1770.125078
38824    gdb_38825               C1C2OC22CN=COC12       3.11464    1.837790    1.312630   1.3983   68.54 -0.2499  0.0208  0.2707   933.4537  0.126043 -437.852223 -437.845497 -437.844552 -437.883386  26.564 -1604.327787 -1614.327771 -1623.217063 -1494.120264
38825    gdb_38826               C1C2OC3CC=CCC123       2.95820    1.746250    1.233160   1.6708   79.83 -0.2288  0.0280  0.2568  1025.6990  0.161147 -385.861460 -385.854190 -385.853246 -385.893747  29.199 -1895.061492 -1907.387024 -1918.055932 -1766.066977
38826    gdb_38827               C1C2OC3CN=COC123       3.15276    1.854470    1.309990   1.4137   68.77 -0.2347  0.0163  0.2511   933.1971  0.125941 -437.841189 -437.834433 -437.833489 -437.872639  26.596 -1597.403853 -1607.385011 -1616.274931 -1487.376425
38827    gdb_38828               C1N2CC3OC=NCC123       3.14004    1.833130    1.331700   2.6358   72.21 -0.2369  0.0265  0.2634   944.8200  0.138729 -417.967807 -417.961014 -417.960069 -417.999031  27.025 -1664.586849 -1675.433342 -1684.915631 -1547.680040
38828    gdb_38829              C1C2C3CC(CO3)CN12       2.63558    1.934630    1.683790   1.3330   76.63 -0.2191  0.0800  0.2990   916.1343  0.175297 -403.129959 -403.123262 -403.122317 -403.160688  28.321 -1914.600240 -1928.173260 -1939.434536 -1777.634478
38829    gdb_38830              C1C2C3CCC(CN12)O3       2.61714    1.920390    1.665040   2.0134   76.05 -0.2186  0.0730  0.2917   924.0478  0.175519 -403.128374 -403.121689 -403.120744 -403.159061  28.397 -1913.605638 -1927.186188 -1938.447465 -1776.613521
38830    gdb_38831              C1C2C3COC(C3)CN12       2.61862    1.946080    1.699050   1.4635   76.60 -0.2192  0.0846  0.3038   912.7999  0.175576 -403.129866 -403.123253 -403.122309 -403.160456  28.200 -1914.541882 -1928.167612 -1939.429516 -1777.488896
38831    gdb_38832              C1C2C3COC(CN12)O3       2.73226    1.996590    1.739970   1.3893   69.38 -0.2267  0.0796  0.3064   867.6585  0.151469 -439.056070 -439.049667 -439.048723 -439.086558  26.729 -1731.900995 -1743.880769 -1753.956681 -1607.898941
38832    gdb_38833              C1C2C3OCC(CN12)O3       2.74388    1.982650    1.718770   1.3163   69.32 -0.2263  0.0781  0.3045   872.4162  0.151314 -439.055640 -439.049161 -439.048216 -439.086290  26.798 -1731.631166 -1743.563249 -1753.638534 -1607.730769
38833    gdb_38834              C1C2CC3CC(CO3)C12       2.53384    1.932510    1.661860   1.5866   79.74 -0.2398  0.0789  0.3187   941.5838  0.187515 -387.096256 -387.089543 -387.088599 -387.126896  29.020 -2042.055476 -2056.507635 -2068.362535 -1898.656491
38834    gdb_38835              C1C2CC3CC(CO3)N12       2.58121    1.995640    1.704860   0.7411   76.67 -0.2201  0.0854  0.3055   909.2923  0.175525 -403.130737 -403.124145 -403.123201 -403.161292  28.211 -1915.088442 -1928.727350 -1939.989254 -1778.013494
38835    gdb_38836              C1C2CC3CCC(C3)C12       2.43253    1.864200    1.594320   0.2049   86.40 -0.2552  0.0740  0.3292   998.2361  0.211434 -351.170762 -351.163758 -351.162814 -351.201620  30.659 -2225.141894 -2241.189182 -2254.230074 -2068.764769
38836    gdb_38837              C1C2CC3CCC(O3)C12       2.53341    1.906970    1.629370   1.2347   79.09 -0.2421  0.0720  0.3140   952.5997  0.187519 -387.096307 -387.089528 -387.088584 -387.127049  29.190 -2042.087478 -2056.498223 -2068.353123 -1898.752500
38837    gdb_38838              C1C2CC3COC(C3)C12       2.55192    1.918050    1.644980   1.6168   79.74 -0.2420  0.0762  0.3182   945.5473  0.187148 -387.096412 -387.089583 -387.088638 -387.127249  29.188 -2042.153367 -2056.532736 -2068.387008 -1898.878002
38838    gdb_38839              C1C2CC3COC(O3)C12       2.65691    1.966040    1.680120   1.5386   72.32 -0.2515  0.0744  0.3259   900.9472  0.163270 -423.023998 -423.017392 -423.016448 -423.054765  27.627 -1860.379697 -1873.121268 -1883.790176 -1730.175345
38839    gdb_38840              C1C2CC3OCC(O3)C12       2.64498    1.981990    1.701070   1.3697   72.44 -0.2489  0.0775  0.3264   895.8714  0.163464 -423.024708 -423.018204 -423.017260 -423.055255  27.543 -1860.825229 -1873.630805 -1884.299713 -1730.482824
38840    gdb_38841              C1C2OC3CC(CO3)C12       2.64474    1.990550    1.725190   2.5394   72.47 -0.2375  0.0786  0.3161   889.7090  0.163207 -423.020488 -423.014010 -423.013066 -423.051015  27.645 -1858.177141 -1870.999032 -1881.667940 -1727.822186
38841    gdb_38842              C1C2OC3CCC(C3)C12       2.54002    1.914990    1.656750   1.4391   79.63 -0.2243  0.0745  0.2988   945.1956  0.186757 -387.089393 -387.082541 -387.081597 -387.120241  29.514 -2037.748881 -2052.113817 -2063.968717 -1894.480419
38842    gdb_38843              C1C2OC3CCC(O3)C12       2.65797    1.960660    1.693600   1.7572   72.10 -0.2346  0.0728  0.3075   899.8984  0.163025 -423.020222 -423.013622 -423.012677 -423.050975  27.881 -1858.010223 -1870.755559 -1881.423839 -1727.797086
38843    gdb_38844              C1C2OC3COC(C3)C12       2.65018    1.985190    1.719820   1.4033   72.95 -0.2303  0.0799  0.3102   890.9943  0.162604 -423.013003 -423.006400 -423.005456 -423.043662  27.949 -1853.480236 -1866.223689 -1876.892597 -1723.208112
38844    gdb_38845                C1CC2CC1CC1OC21       2.69514    1.826480    1.518040   1.8124   79.50 -0.2566  0.0787  0.3353   969.9096  0.187170 -387.105500 -387.098621 -387.097677 -387.136486  29.105 -2047.856169 -2062.204162 -2074.059062 -1904.674303
38845    gdb_38846                C1CC2OC1CC1NC21       2.81271    1.851500    1.530490   2.7466   76.48 -0.2361  0.0715  0.3077   948.1337  0.175799 -403.143138 -403.136370 -403.135426 -403.174085  28.419 -1922.870181 -1936.398648 -1947.660552 -1786.041216
38846    gdb_38847                C1CC2OC1CC1OC21       2.83240    1.869390    1.545610   2.8823   72.48 -0.2507  0.0772  0.3279   926.3840  0.162966 -423.027718 -423.021024 -423.020080 -423.058663  27.676 -1862.714031 -1875.400380 -1886.069288 -1732.621375
38847    gdb_38848                C1OC2CC1C1OC1C2       2.81259    1.873850    1.569510   0.6556   72.85 -0.2449  0.0858  0.3307   916.2390  0.163091 -423.028672 -423.022079 -423.021134 -423.059362  27.566 -1863.312674 -1876.062402 -1886.730683 -1733.060004
38848    gdb_38849                C1OC2CC1CC1NC21       2.77462    1.854990    1.547370   1.3773   76.42 -0.2368  0.0717  0.3085   940.6882  0.175955 -403.142210 -403.135509 -403.134564 -403.172999  28.313 -1922.287853 -1935.858362 -1947.119639 -1785.359741
38849    gdb_38850                C1OC2CC1CC1OC21       2.79518    1.872220    1.562740   1.5746   72.43 -0.2419  0.0792  0.3210   919.1351  0.163079 -423.025990 -423.019354 -423.018410 -423.056790  27.607 -1861.629695 -1874.352440 -1885.021348 -1731.446051
38850    gdb_38851                C1OC2CC3NC3C1O2       2.94627    1.900050    1.582790   2.4456   69.75 -0.2452  0.0697  0.3149   894.9307  0.151711 -439.069330 -439.062849 -439.061904 -439.099983  26.809 -1740.221764 -1752.152593 -1762.227877 -1616.323249
38851    gdb_38852                C1OC2CC3OC3C1O2       2.96361    1.920780    1.599430   1.7414   65.82 -0.2560  0.0867  0.3427   873.1994  0.138894 -458.953173 -458.946778 -458.945834 -458.983798  26.055 -1679.603140 -1690.699381 -1700.182297 -1562.424619
38852    gdb_38853                C1OC2OC1CC1NC21       2.91304    1.906180    1.578870   2.4848   69.27 -0.2427  0.0701  0.3127   896.4517  0.151889 -439.067967 -439.061497 -439.060552 -439.098638  26.751 -1739.366469 -1751.304200 -1761.379485 -1615.479250
38853    gdb_38854                C1OC2OC1CC1OC21       2.93376    1.923510    1.593740   2.4864   65.27 -0.2538  0.0756  0.3295   875.4393  0.139005 -458.951012 -458.944613 -458.943669 -458.981676  26.040 -1678.247093 -1689.340824 -1698.823740 -1561.093045
38854    gdb_38855                C1C2CC3CC1C2CO3       2.66677    1.891940    1.812550   1.4464   80.03 -0.2301  0.0792  0.3092   913.0520  0.187847 -387.100821 -387.094352 -387.093408 -387.131206  28.166 -2044.920054 -2059.525326 -2071.380226 -1901.361055
38855    gdb_38856                C1C2CC3CCC2C1C3       2.55531    1.859930    1.749870   0.1472   86.78 -0.2644  0.0754  0.3397   964.6959  0.212115 -351.179488 -351.172793 -351.171849 -351.210046  29.557 -2230.617537 -2246.858725 -2259.899617 -2074.052159
38856    gdb_38857                C1C2CC3CCC2C1O3       2.65983    1.921280    1.802710   1.4521   79.94 -0.2291  0.0774  0.3064   915.7169  0.187806 -387.101260 -387.094754 -387.093809 -387.131686  28.342 -2045.195531 -2059.777585 -2071.631857 -1901.662259
38857    gdb_38858                C1C2CC3COC2C1C3       2.62403    1.919570    1.820400   1.3914   79.82 -0.2293  0.0783  0.3076   912.4456  0.188109 -387.101940 -387.095524 -387.094580 -387.132279  28.019 -2045.622237 -2060.260767 -2072.115667 -1902.034372
38858    gdb_38859                C1C2CC3COC2C1O3       2.72687    1.984880    1.872170   1.2699   73.02 -0.2356  0.0802  0.3159   864.8454  0.163784 -423.021328 -423.015113 -423.014169 -423.051512  26.787 -1858.704248 -1871.691175 -1882.360083 -1728.134058
38859    gdb_38860                C1C2CC3OCC2C1O3       2.78743    1.958530    1.864560   2.2882   72.88 -0.2417  0.0793  0.3210   864.7784  0.163774 -423.027381 -423.021158 -423.020214 -423.057606  26.737 -1862.502560 -1875.484466 -1886.153375 -1731.958098
38860    gdb_38861                C1C2OC3CCC2C1O3       2.77196    1.993870    1.856130   1.8444   72.89 -0.2378  0.0819  0.3196   867.0872  0.163681 -423.027357 -423.021072 -423.020128 -423.057650  26.947 -1862.487500 -1875.430501 -1886.099409 -1731.985708
38861    gdb_38862                C1C2OC3CCC2N1C3       2.73234    1.969880    1.853360   0.7784   76.53 -0.2046  0.0805  0.2851   883.6706  0.176102 -403.128760 -403.122413 -403.121469 -403.159039  27.488 -1913.847857 -1927.640505 -1938.902409 -1776.599716
38862    gdb_38863                C1C2OC3CN1C2CO3       2.86316    2.009640    1.913600   1.2384   69.46 -0.2136  0.0877  0.3014   833.8707  0.152062 -439.053885 -439.047829 -439.046885 -439.083959  25.868 -1730.529887 -1742.727407 -1752.803319 -1606.268045
38863    gdb_38864                C1C2OC3CNC2C1O3       2.81813    2.031050    1.896810   1.8404   69.56 -0.2123  0.0735  0.2858   838.8759  0.152201 -439.065542 -439.059374 -439.058430 -439.095678  26.471 -1737.844760 -1749.971999 -1760.047911 -1613.621823
38864    gdb_38865                C1C2OC3COC2C1O3       2.83708    2.060180    1.926610   0.8792   66.00 -0.2442  0.0788  0.3230   817.4892  0.139550 -458.944970 -458.938979 -458.938035 -458.975010  25.404 -1674.455683 -1685.805439 -1695.288355 -1556.910070
38865    gdb_38866              C1CC2CC3OC(C2)C13       2.62961    1.902620    1.778470   1.8136   79.26 -0.2308  0.0754  0.3063   919.3367  0.188036 -387.105699 -387.099218 -387.098274 -387.136157  28.154 -2047.981043 -2062.578785 -2074.433685 -1904.467852
38866    gdb_38867              C1CN2CC3OC(C2)C13       2.72723    1.966480    1.817990   1.9454   75.86 -0.1983  0.0755  0.2739   884.9535  0.176475 -403.134410 -403.128143 -403.127199 -403.164659  27.210 -1917.393283 -1931.236131 -1942.498035 -1780.126316
38867    gdb_38868                C1OC2C3CC1CC2O3       2.69971    1.962960    1.850350   1.4329   72.48 -0.2392  0.0799  0.3191   868.0483  0.163988 -423.026563 -423.020372 -423.019428 -423.056776  26.602 -1861.989258 -1874.991244 -1885.660152 -1731.437266
38868    gdb_38869              C1OC2CC3OC(C2)C13       2.74568    1.937030    1.843650   0.7085   72.58 -0.2396  0.0799  0.3195   867.8829  0.163749 -423.025790 -423.019547 -423.018603 -423.056059  26.745 -1861.504193 -1874.473549 -1885.142458 -1730.987342
38869    gdb_38870                C1C2CC3CCC2CC13       2.55053    2.014890    1.834570   0.0239   86.03 -0.2752  0.0848  0.3599   929.3408  0.213276 -351.180042 -351.173896 -351.172951 -351.209938  28.651 -2230.965177 -2247.550868 -2260.591132 -2073.984388
38870    gdb_38871                C1C2CC3OC2CCC13       2.65378    2.072920    1.885080   1.3935   79.12 -0.2339  0.0853  0.3192   883.2627  0.188923 -387.109697 -387.103695 -387.102750 -387.139537  27.391 -2050.489824 -2065.388143 -2077.242415 -1906.588833
38871    gdb_38872                C1C2CC3OC2OCC13       2.75900    2.144150    1.946290   2.1743   71.92 -0.2423  0.0870  0.3293   832.9267  0.165081 -423.035349 -423.029651 -423.028707 -423.064999  25.710 -1867.502552 -1880.813900 -1891.482808 -1736.597272
38872    gdb_38873                C1C2CC3OCC2CC13       2.64650    2.079930    1.888740   1.4409   79.09 -0.2342  0.0877  0.3219   879.3118  0.189163 -387.100445 -387.094548 -387.093604 -387.130194  27.140 -2044.684111 -2059.648318 -2071.503218 -1900.726016
38873    gdb_38874                C1C2CC3OCC2OC13       2.74743    2.139960    1.922710   2.1734   72.27 -0.2312  0.0846  0.3158   837.1867  0.164671 -423.024307 -423.018546 -423.017602 -423.054011  25.891 -1860.573598 -1873.845413 -1884.514321 -1729.702203
38874    gdb_38875                C1C2CCC3CC2OC13       2.61707    2.071850    1.857980   1.5469   78.60 -0.2428  0.0842  0.3270   886.5676  0.188972 -387.107983 -387.101980 -387.101036 -387.137828  27.428 -2049.414274 -2064.311965 -2076.166865 -1905.516420
38875    gdb_38876                C1C2CCC3OC2OC13       2.72792    2.129700    1.909900   2.1207   71.45 -0.2511  0.0841  0.3353   841.3244  0.164899 -423.039306 -423.033514 -423.032570 -423.069056  25.922 -1869.985605 -1883.237968 -1893.906876 -1739.143076
38876    gdb_38877                C1C2CN3CC2OCC13       2.72071    2.126240    1.952770   0.8617   75.51 -0.2216  0.0907  0.3123   847.5783  0.177672 -403.128788 -403.123055 -403.122111 -403.158430  26.214 -1913.865427 -1928.043365 -1939.305269 -1776.217563
38877    gdb_38878                C1C2COC3CC2OC13       2.71681    2.140510    1.914370   0.9764   71.81 -0.2373  0.0881  0.3254   836.7853  0.164825 -423.027441 -423.021696 -423.020752 -423.057129  25.903 -1862.540211 -1875.822066 -1886.490974 -1731.658776
38878    gdb_38879                C1C2NC3COC2OC13       2.82421    2.175910    1.971750   1.0488   68.51 -0.2225  0.0888  0.3113   808.5577  0.153596 -439.076671 -439.071053 -439.070109 -439.106282  25.092 -1744.828308 -1757.300676 -1767.376588 -1620.275929
38879    gdb_38880                C1C2NCC3OC2OC13       2.78383    2.172900    1.926710   2.7811   68.23 -0.2190  0.0746  0.2937   816.7283  0.153199 -439.072431 -439.066726 -439.065782 -439.102115  25.407 -1742.167669 -1754.585445 -1764.661357 -1617.661099
38880    gdb_38881                C1C2OC3CCC2OC13       2.76097    2.132740    1.935730   0.2370   72.27 -0.2351  0.0904  0.3255   838.0454  0.164401 -423.037173 -423.031304 -423.030360 -423.066972  26.169 -1868.647128 -1881.851173 -1892.520081 -1737.835347
38881    gdb_38882                C1C2OC3OC2COC13       2.82391    2.202080    1.948710   1.9012   64.72 -0.2429  0.0817  0.3246   795.5393  0.140534 -458.953197 -458.947638 -458.946693 -458.982816  24.451 -1679.618200 -1691.239039 -1700.721327 -1561.808405
38882    gdb_38883                C1C2OC3OCC2OC13       2.86368    2.206950    1.979620   1.7747   65.19 -0.2414  0.0880  0.3294   791.6805  0.140465 -458.957331 -458.951766 -458.950822 -458.986939  24.476 -1682.212322 -1693.829396 -1703.312312 -1564.395625
38883    gdb_38884               C1C2C=C3COC3CN12       3.76792    1.470550    1.176680   1.9492   77.79 -0.2218  0.0040  0.2258  1043.4562  0.150012 -401.891524 -401.884618 -401.883674 -401.922676  27.968 -1765.322752 -1776.987516 -1787.063428 -1641.993388
38884    gdb_38885               C1C2CC3CCC3=CC12       3.46963    1.416080    1.125740   0.3458   89.02 -0.2218  0.0237  0.2455  1136.8964  0.185672 -349.943890 -349.936523 -349.935579 -349.975478  30.621 -2083.120292 -2097.162688 -2109.017588 -1940.572210
38885    gdb_38886               C1C2CC3COC3=NC12       3.60069    1.528850    1.199600   3.6687   76.02 -0.2299  0.0255  0.2554  1032.2748  0.150889 -401.932400 -401.925585 -401.924641 -401.963482  27.773 -1790.972809 -1802.694678 -1812.770590 -1667.599520
38886    gdb_38887               C1C2CC3OCC3=CC12       3.61727    1.442770    1.151700   1.6914   81.13 -0.2322  0.0123  0.2445  1079.1057  0.161897 -385.861276 -385.854215 -385.853271 -385.892570  28.897 -1894.946031 -1907.402712 -1918.071620 -1765.328399
38887    gdb_38888               C1C2NC3COC3=NC12       3.66256    1.581370    1.234810   4.0686   73.00 -0.2287  0.0203  0.2490   995.4974  0.139175 -417.967079 -417.960355 -417.959410 -417.998046  27.352 -1664.130023 -1675.019814 -1684.502102 -1547.061944
38888    gdb_38889               C1C2OC3CCC3=CC12       3.55838    1.515200    1.200370   1.0362   82.11 -0.2268  0.0133  0.2401  1059.1097  0.161309 -385.861507 -385.854405 -385.853461 -385.892825  29.207 -1895.090985 -1907.521938 -1918.190847 -1765.488414
38889    gdb_38890               C1C2OC3CNC3=NC12       3.65520    1.615070    1.260210   1.4142   73.80 -0.2178  0.0204  0.2382   984.2360  0.138824 -417.967696 -417.960958 -417.960014 -417.998614  27.481 -1664.517196 -1675.398202 -1684.881118 -1547.418369
38890    gdb_38891               C1C2OC3COC3=NC12       3.68704    1.628700    1.269460   2.5586   69.16 -0.2353  0.0095  0.2448   962.8978  0.126351 -437.842978 -437.836408 -437.835464 -437.873833  26.403 -1598.526467 -1608.624342 -1617.514262 -1488.125671
38891    gdb_38892               C1CC2=CC3NC3CC12       3.49394    1.434680    1.134460   1.3505   85.36 -0.2285  0.0177  0.2462  1110.7652  0.174351 -365.984855 -365.977632 -365.976688 -366.016376  29.769 -1960.222027 -1973.465604 -1984.727508 -1824.009276
38892    gdb_38893               C1CC2=CC3OC3CC12       3.48750    1.451420    1.144240   2.1730   81.02 -0.2372  0.0057  0.2430  1086.3648  0.161539 -385.868431 -385.861284 -385.860340 -385.899959  29.062 -1899.435858 -1911.838573 -1922.507481 -1769.965063
38893    gdb_38894               C1OC2CC3NC3C=C12       3.65236    1.460150    1.159280   2.4394   77.49 -0.2377  0.0062  0.2438  1053.8801  0.150509 -401.901331 -401.894408 -401.893464 -401.932550  28.070 -1771.476732 -1783.130829 -1793.206741 -1648.189412
38894    gdb_38895               C1OC2CC3OC3C=C12       3.65177    1.475390    1.167720   1.8766   73.26 -0.2434 -0.0064  0.2369  1030.6309  0.137686 -421.783857 -421.777008 -421.776064 -421.815083  27.363 -1710.031678 -1720.843659 -1730.326575 -1593.486314
38895    gdb_38896                C1C2CC3CCC3CC12       2.50289    1.670190    1.421980   0.3097   87.12 -0.2540  0.0737  0.3277  1061.8971  0.210062 -351.144877 -351.137336 -351.136392 -351.176422  31.761 -2208.898823 -2224.609139 -2237.650031 -2052.952797
38896    gdb_38897                C1C2CC3CCC3OC12       2.59472    1.735260    1.458810   1.2250   80.08 -0.2183  0.0689  0.2873  1009.4258  0.185625 -387.061936 -387.054557 -387.053613 -387.093486  30.547 -2020.519367 -2034.553605 -2046.408505 -1877.691416
38897    gdb_38898                C1C2CC3COC3CC12       2.57711    1.743770    1.482410   1.7514   80.25 -0.2421  0.0772  0.3193  1001.4066  0.186303 -387.073471 -387.066220 -387.065276 -387.104814  29.955 -2027.757683 -2041.872243 -2053.727143 -1884.799838
38898    gdb_38899                C1C2CC3COC3CN12       2.66544    1.764890    1.507860   2.2277   77.01 -0.2147  0.0776  0.2923   970.9825  0.174306 -403.107072 -403.099915 -403.098971 -403.138366  29.183 -1900.238442 -1913.522807 -1924.784711 -1763.627222
38899    gdb_38900                C1C2CC3OCC3OC12       2.66935    1.815200    1.529070   0.9556   73.32 -0.2280  0.0771  0.3051   947.8590  0.161931 -422.988836 -422.981814 -422.980870 -423.020042  28.668 -1838.315226 -1850.795752 -1861.464660 -1708.386350
38900    gdb_38901                C1C2OC3CCC3OC12       2.71221    1.783470    1.464740   0.5262   73.29 -0.2250  0.0547  0.2796   966.9734  0.160411 -422.976465 -422.968915 -422.967971 -423.009905  29.583 -1830.552312 -1842.701514 -1853.370422 -1702.025291
38901    gdb_38902                C1CC2CC3OC3CC12       2.54761    1.788150    1.499760   1.8119   80.15 -0.2590  0.0806  0.3395   995.3476  0.185641 -387.079291 -387.071874 -387.070930 -387.111079  30.169 -2031.409785 -2045.420179 -2057.275079 -1888.731181
38902    gdb_38903                C1OC2CC3OC3CC12       3.46763    1.418650    1.146300   2.3282   73.14 -0.2461  0.0767  0.3228  1074.4236  0.161794 -422.996006 -422.988827 -422.987882 -423.028003  28.521 -1842.814465 -1855.196473 -1865.864754 -1713.381949
38903    gdb_38904               C1C2CC3CCC=C3C12       3.41342    1.466090    1.159930   0.3854   88.41 -0.2184  0.0257  0.2441  1114.7963  0.186223 -349.965320 -349.958152 -349.957208 -349.996705  30.009 -2096.567810 -2110.735081 -2122.589981 -1953.892344
38904    gdb_38905               C1C2CC3OCC=C3C12       3.55134    1.517360    1.201770   1.6367   81.16 -0.2241  0.0139  0.2380  1052.1909  0.162118 -385.882085 -385.875120 -385.874176 -385.913412  28.452 -1908.003865 -1920.520787 -1931.189695 -1778.406942
38905    gdb_38906               C1C2N1CC1OCC=C21       3.69393    1.526210    1.220300   1.8939   77.46 -0.2210  0.0048  0.2259  1022.4711  0.150322 -401.914339 -401.907489 -401.906545 -401.945629  27.548 -1779.639369 -1791.339275 -1801.415187 -1656.396602
38906    gdb_38907               C1C2OC3CCC=C3C12       3.55606    1.531270    1.218520   1.3080   81.29 -0.2309  0.0147  0.2457  1048.1360  0.161909 -385.882293 -385.875367 -385.874423 -385.913479  28.604 -1908.134387 -1920.675782 -1931.344690 -1778.448985
38907    gdb_38908               C1C2OC3OCC=C3C12       3.67410    1.599810    1.275060   2.8076   73.91 -0.2426 -0.0016  0.2410   983.1696  0.137820 -421.801048 -421.794288 -421.793344 -421.832328  26.990 -1720.819186 -1731.687014 -1741.169930 -1604.307707
38908    gdb_38909               C1CC2CC3NC3C2=C1       3.45921    1.480630    1.169500   1.4994   85.09 -0.2232  0.0194  0.2426  1090.2209  0.174837 -366.004211 -365.997184 -365.996240 -366.035507  29.195 -1972.368091 -1985.734660 -1996.996564 -1836.014150
38909    gdb_38910               C1CC2CC3OC3C2=C1       3.47736    1.499900    1.183400   1.7654   81.09 -0.2309  0.0108  0.2417  1064.1831  0.162149 -385.888598 -385.881678 -385.880733 -385.919840  28.401 -1912.090832 -1924.635991 -1935.304272 -1782.440570
38910    gdb_38911               C1CN2CC3OC3C2=N1       3.83415    1.558260    1.217040   3.2505   73.56 -0.2152  0.0084  0.2236  1003.9426  0.139376 -418.000949 -417.994258 -417.993313 -418.032019  26.431 -1685.383752 -1696.294251 -1705.776540 -1568.380307
38911    gdb_38912               C1OC2CC3NC3C2=C1       3.59737    1.533130    1.210920   2.4841   77.89 -0.2274  0.0077  0.2351  1028.2113  0.150659 -401.920122 -401.913291 -401.912346 -401.951372  27.644 -1783.268254 -1794.980082 -1805.055366 -1660.000386
38912    gdb_38913               C1OC2CC3OC3C2=C1       3.61107    1.554170    1.224180   1.8010   73.96 -0.2333 -0.0009  0.2324  1003.2174  0.137947 -421.803891 -421.797165 -421.796221 -421.835082  26.856 -1722.603194 -1733.492357 -1742.975273 -1606.035867
38913    gdb_38914               C1C2CC3CCC=CC123       3.02293    1.642620    1.201610   0.1758   89.85 -0.2115  0.0224  0.2338  1081.0067  0.185772 -349.949302 -349.942042 -349.941098 -349.980591  30.560 -2086.516371 -2100.625911 -2112.480811 -1943.780664
38914    gdb_38915               C1C2CC3COC=NC123       3.20101    1.746620    1.270310   1.9115   77.43 -0.2247  0.0150  0.2396   984.8019  0.150810 -401.932090 -401.925301 -401.924357 -401.963061  27.778 -1790.778282 -1802.516465 -1812.592377 -1667.335339
38915    gdb_38916               C1C2CC3OCC=CC123       3.11005    1.732350    1.253080   1.0991   83.05 -0.2198  0.0139  0.2337  1017.9762  0.161383 -385.866310 -385.859231 -385.858287 -385.897515  29.158 -1898.104911 -1910.550297 -1921.219205 -1768.431431
38916    gdb_38917               C1C2NC22C=CCCC12       3.06370    1.658530    1.207140   1.7061   85.61 -0.2234  0.0144  0.2378  1056.8509  0.174472 -365.992053 -365.984952 -365.984008 -366.023236  29.666 -1964.738837 -1978.058970 -1989.320874 -1828.313987
38917    gdb_38918               C1C2NC22C=CCOC12       3.14690    1.751120    1.259180   0.7919   78.78 -0.2322  0.0060  0.2382   993.9442  0.150095 -401.907924 -401.901011 -401.900066 -401.939017  28.249 -1775.613899 -1787.274271 -1797.349556 -1652.247512
38918    gdb_38919               C1C2NC3COC=NC123       3.25875    1.775910    1.282220   1.7768   73.70 -0.2098  0.0095  0.2193   957.3113  0.139158 -417.963915 -417.957216 -417.956272 -417.994798  27.270 -1662.144584 -1673.050063 -1682.532979 -1545.023794
38919    gdb_38920               C1C2OC22C=CCCC12       3.09182    1.672900    1.211990   2.0922   81.76 -0.2227  0.0047  0.2274  1037.6700  0.161395 -385.872086 -385.865020 -385.864076 -385.903272  29.219 -1901.729403 -1914.182947 -1924.851855 -1772.044000
38920    gdb_38921               C1C2OC22C=CCOC12       3.17372    1.766910    1.264300   1.4722   74.90 -0.2302 -0.0035  0.2267   974.9942  0.137037 -421.786797 -421.779927 -421.778983 -421.817875  27.800 -1711.876555 -1722.675357 -1732.158273 -1595.238320
38921    gdb_38922               C1C2OC3CCC=CC123       3.11906    1.687440    1.221910   1.5185   82.02 -0.2149  0.0136  0.2284  1031.4149  0.161542 -385.866324 -385.859289 -385.858345 -385.897446  29.182 -1898.113696 -1910.586692 -1921.255600 -1768.388133
38922    gdb_38923               C1C2OC3COC=NC123       3.29208    1.795980    1.292500   0.5827   69.70 -0.2283  0.0050  0.2334   937.2676  0.126377 -437.845457 -437.838846 -437.837902 -437.876346  26.473 -1600.082062 -1610.154209 -1619.044129 -1489.702601
38923    gdb_38924               C1N2CC3OCC=CC123       3.22530    1.745980    1.272330   2.1187   79.10 -0.2245 -0.0007  0.2238   990.1716  0.149735 -401.902391 -401.895462 -401.894518 -401.933479  28.278 -1772.141892 -1783.792224 -1793.868136 -1648.772367
38924    gdb_38925                C1C2CC3CCCC1C23       2.59016    1.849380    1.340150   0.1918   87.13 -0.2547  0.0744  0.3291  1050.2863  0.210359 -351.146283 -351.139044 -351.138100 -351.177715  30.808 -2209.781101 -2225.680924 -2238.721816 -2053.764166
38925    gdb_38926                C1C2CC3COCC1C23       2.71064    1.884090    1.378700   1.2922   80.07 -0.2385  0.0704  0.3089   994.3848  0.186565 -387.063274 -387.056319 -387.055375 -387.094531  29.102 -2021.358974 -2035.659276 -2047.514176 -1878.347163
38926    gdb_38927                C1C2CC3COCC1N23       2.79630    1.930250    1.410270   2.0075   76.83 -0.2087  0.0646  0.2732   963.5216  0.174857 -403.099340 -403.092496 -403.091552 -403.130466  28.291 -1895.386542 -1908.867318 -1920.129222 -1758.669901
38927    gdb_38928                C1C2CC3OCCC1C23       2.68751    1.958870    1.421380   1.2850   80.71 -0.2322  0.0754  0.3077   981.9529  0.186280 -387.069044 -387.062076 -387.061132 -387.100223  29.283 -2024.979701 -2039.271846 -2051.126746 -1881.918944
38928    gdb_38929                C1C2CC3OCOC1C23       2.76253    2.036700    1.466300   1.8089   73.31 -0.2455  0.0695  0.3150   927.2191  0.162388 -422.995788 -422.989086 -422.988142 -423.026869  27.695 -1842.677668 -1855.358998 -1866.027906 -1712.670354
38929    gdb_38930                C1C2CCCC3OC1C23       2.67968    1.926530    1.397980   1.6655   80.47 -0.2343  0.0790  0.3133   992.5015  0.186404 -387.074723 -387.067713 -387.066769 -387.106083  29.246 -2028.543324 -2042.809114 -2054.664014 -1885.596147
38930    gdb_38931                C1C2CCOC3CN1C23       2.75770    1.988420    1.439540   1.6802   76.94 -0.2075  0.0665  0.2740   954.1732  0.174775 -403.102375 -403.095565 -403.094621 -403.133478  28.257 -1897.291032 -1910.793143 -1922.055047 -1760.559958
38931    gdb_38932                C1C2COCC3OC1C23       2.81646    1.960430    1.441310   1.5495   73.42 -0.2367  0.0735  0.3101   936.6685  0.162497 -422.990909 -422.984172 -422.983228 -423.022061  27.593 -1839.616052 -1852.275419 -1862.944327 -1709.653291
38932    gdb_38933                C1C2OC3CCCN1C23       2.70316    2.003610    1.414540   1.0713   77.30 -0.2022  0.0628  0.2650   962.4563  0.174515 -403.109700 -403.102799 -403.101855 -403.141144  28.361 -1901.887535 -1915.332543 -1926.594447 -1765.370442
38933    gdb_38934                C1C2OC3CCOC1C23       2.71542    2.044860    1.453050   2.0828   73.83 -0.2284  0.0736  0.3020   935.0794  0.162051 -422.994613 -422.987821 -422.986877 -423.025833  27.848 -1841.940345 -1854.565199 -1865.234107 -1712.020255
38934    gdb_38935                C1C2OCOC3CN1C23       2.81976    2.076020    1.482810   1.1269   69.67 -0.2184  0.0542  0.2727   900.7743  0.150779 -439.027370 -439.020800 -439.019856 -439.058543  26.687 -1713.891486 -1725.766467 -1735.842379 -1590.319277
38935    gdb_38936                C1C2CC3CCCC2C13       2.83820    1.755130    1.501820   0.1582   87.62 -0.2741  0.0849  0.3591  1008.9603  0.211981 -351.167236 -351.160535 -351.159590 -351.197792  29.732 -2222.929297 -2239.166720 -2252.206985 -2066.362664
38936    gdb_38937                C1C2CC3CCOC2C13       2.91789    1.829010    1.565070   1.2881   80.43 -0.2341  0.0875  0.3217   951.0891  0.188067 -387.088562 -387.082104 -387.081160 -387.118975  28.232 -2037.227421 -2051.839596 -2063.694496 -1893.685993
38937    gdb_38938                C1C2CC3COCC2C13       2.99368    1.795010    1.562400   1.2412   80.90 -0.2437  0.0916  0.3353   949.8670  0.187836 -387.087531 -387.081084 -387.080140 -387.117901  28.137 -2036.580460 -2051.199537 -2063.054437 -1893.012048
38938    gdb_38939                C1C2CC3OCCC2C13       2.95671    1.804170    1.553570   1.3806   80.52 -0.2355  0.0861  0.3216   954.4581  0.187987 -387.086276 -387.079821 -387.078877 -387.116681  28.250 -2035.792936 -2050.406993 -2062.261893 -1892.246487
38939    gdb_38940                C1C2CC3OCOC2C13       3.05441    1.879180    1.622220   1.6141   73.07 -0.2452  0.0896  0.3348   897.1587  0.164135 -423.012348 -423.006168 -423.005224 -423.042576  26.672 -1853.069218 -1866.078107 -1876.747015 -1722.526638
38940    gdb_38941                C1C2OC3C2CCCC13       2.94362    1.750910    1.501770   1.8728   79.36 -0.2362  0.0784  0.3145   971.7568  0.187677 -387.086758 -387.080169 -387.079225 -387.117328  28.540 -2036.095395 -2050.625366 -2062.480266 -1892.652485
38941    gdb_38942                C1C2OC3C2CCOC13       3.05834    1.808940    1.557200   1.8393   72.62 -0.2352  0.0807  0.3160   916.0240  0.163369 -423.005072 -422.998699 -422.997755 -423.035494  27.173 -1848.503462 -1861.391242 -1872.060150 -1718.082619
38942    gdb_38943                C1C2OC3C2COCC13       3.07176    1.813680    1.568670   0.8376   73.11 -0.2435  0.0813  0.3248   910.3289  0.163612 -423.007697 -423.001414 -423.000470 -423.038015  26.871 -1850.150673 -1863.094929 -1873.763837 -1719.664569
38943    gdb_38944                C1C2OC3C2OCCC13       3.05179    1.827830    1.576710   1.6818   72.58 -0.2367  0.0765  0.3132   911.9427  0.163537 -423.008504 -423.002146 -423.001201 -423.038916  27.049 -1850.657073 -1863.554265 -1874.222546 -1720.229955
38944    gdb_38945                C1C2OC3C2OCOC13       3.17909    1.889220    1.636310   0.4920   65.46 -0.2443  0.0701  0.3144   856.9997  0.139462 -458.932045 -458.925969 -458.925025 -458.962244  25.527 -1666.345129 -1677.641546 -1687.124462 -1548.899290
38945    gdb_38946                C1C2OC3CCCC2C13       2.96444    1.826240    1.553980   1.4758   80.65 -0.2314  0.0839  0.3154   955.6591  0.187462 -387.092294 -387.085752 -387.084808 -387.122746  28.521 -2039.569285 -2054.128749 -2065.983649 -1896.052329
38946    gdb_38947                C1C2OC3CCOC2C13       3.04584    1.902270    1.617980   1.2833   73.47 -0.2248  0.0852  0.3100   899.3501  0.163521 -423.012284 -423.006005 -423.005061 -423.042548  27.040 -1853.029057 -1865.975823 -1876.644731 -1722.509067
38947    gdb_38948                C1C2OC3COCC2C13       3.12664    1.847020    1.588650   2.4223   73.99 -0.2371  0.0839  0.3210   907.0790  0.163167 -423.005651 -422.999304 -422.998360 -423.036035  26.959 -1848.866790 -1861.770885 -1872.439793 -1718.422101
38948    gdb_38949                C1C2OC3OCCC2C13       3.08987    1.886760    1.609780   2.2343   73.41 -0.2461  0.0858  0.3319   901.1401  0.163751 -423.017891 -423.011644 -423.010699 -423.048144  26.883 -1856.547500 -1869.514346 -1880.182626 -1726.020608
38949    gdb_38950                C1C2C3CCOC3CN12       3.05204    1.670910    1.413550   2.1236   76.74 -0.2226  0.0770  0.2996   987.3304  0.175137 -403.136871 -403.129932 -403.128988 -403.168133  28.462 -1918.937582 -1932.358745 -1943.620649 -1782.306283
38950    gdb_38951                C1C2C3OCCC3CN12       3.02363    1.682280    1.397260   1.6761   76.34 -0.2233  0.0692  0.2925   989.5071  0.174760 -403.131295 -403.124227 -403.123282 -403.162979  28.602 -1915.438592 -1928.778806 -1940.040082 -1779.072101
38951    gdb_38952                C1C2C3OCOC3CN12       3.15142    1.739670    1.452270   1.2348   69.68 -0.2302  0.0806  0.3109   933.8621  0.150956 -439.060754 -439.054024 -439.053080 -439.091933  26.913 -1734.840247 -1746.614826 -1756.690738 -1611.271802
38952    gdb_38953                C1C2CC3CCCC3C12       2.74929    1.629240    1.341070   0.2685   86.68 -0.2558  0.0730  0.3289  1072.5974  0.210486 -351.172355 -351.164921 -351.163977 -351.204390  31.131 -2226.141516 -2241.918975 -2254.959867 -2070.502969
38953    gdb_38954                C1C2CC3CCOC3C12       2.80029    1.685320    1.429740   1.5321   79.44 -0.2359  0.0725  0.3084  1007.8062  0.186807 -387.095121 -387.087878 -387.086934 -387.126805  29.531 -2041.343253 -2055.462833 -2067.317733 -1898.599388
38954    gdb_38955                C1C2CC3COCC3C12       2.99436    1.582300    1.309390   1.7225   79.66 -0.2433  0.0717  0.3150  1040.9237  0.186880 -387.093576 -387.086435 -387.085491 -387.125089  29.420 -2040.373751 -2054.557337 -2066.412237 -1897.522583
38955    gdb_38956                C1C2CC3COCC3N12       2.82877    1.790700    1.476530   1.7071   76.47 -0.2269  0.0729  0.2998   963.5531  0.175207 -403.134066 -403.127119 -403.126175 -403.165495  28.388 -1917.177419 -1930.593562 -1941.855466 -1780.650914
38956    gdb_38957                C1C2CC3OCCC3C12       2.94179    1.669540    1.397270   1.3722   80.39 -0.2436  0.0787  0.3224  1013.8163  0.186698 -387.101385 -387.094280 -387.093336 -387.132788  29.449 -2045.273969 -2059.480145 -2071.335045 -1902.353774
38957    gdb_38958                C1C2CC3OCCC3N12       2.98403    1.737600    1.439260   0.8021   76.90 -0.2235  0.0821  0.3056   975.4812  0.174863 -403.138886 -403.131934 -403.130990 -403.170118  28.594 -1920.202013 -1933.615018 -1944.876922 -1783.551888
38958    gdb_38959                C1C2CC3OCOC3C12       3.03428    1.739460    1.435930   1.3782   73.29 -0.2516  0.0769  0.3285   959.6844  0.162750 -423.027115 -423.020251 -423.019307 -423.058402  27.797 -1862.335643 -1874.915316 -1885.584224 -1732.457595
38959    gdb_38960                C1C2OC3CCCC3C12       2.89399    1.687740    1.407700   1.4018   80.16 -0.2316  0.0781  0.3097  1011.1355  0.186028 -387.096374 -387.089210 -387.088266 -387.127882  29.779 -2042.129522 -2056.298675 -2068.153575 -1899.275215
38960    gdb_38961                C1C2OC3CCOC3C12       3.02860    1.752610    1.449510   0.8981   73.33 -0.2392  0.0825  0.3217   956.2775  0.161992 -423.018317 -423.011348 -423.010404 -423.049759  28.200 -1856.814819 -1869.328603 -1879.997511 -1727.034035
38961    gdb_38962                C1C2OC3COCC3C12       2.89029    1.787540    1.492260   1.9814   73.17 -0.2336  0.0794  0.3130   944.8674  0.162458 -423.017028 -423.010177 -423.009233 -423.048363  27.904 -1856.005960 -1868.593790 -1879.262698 -1726.158032
38962    gdb_38963                C1C2OC3OCCC3C12       2.98010    1.740210    1.441940   2.6669   72.80 -0.2409  0.0755  0.3164   959.6046  0.162487 -423.024601 -423.017699 -423.016755 -423.056119  28.015 -1860.758085 -1873.313913 -1883.982821 -1731.024992
38963    gdb_38964                C1CC2C3OC3CC2O1       2.83418    1.810100    1.499500   2.2825   73.18 -0.2395  0.0801  0.3196   944.1278  0.162484 -423.027941 -423.021010 -423.020065 -423.059460  27.923 -1862.853965 -1875.391595 -1886.059876 -1733.121500
38964    gdb_38965                C1CC2CC3NC3C2O1       2.84084    1.743920    1.484730   2.0750   76.39 -0.2232  0.0706  0.2937   969.8639  0.175462 -403.140346 -403.133268 -403.132323 -403.171960  28.659 -1921.118176 -1934.452115 -1945.713391 -1784.707760
38965    gdb_38966                C1CC2CC3OC3C2C1       2.97639    1.629630    1.341520   1.7309   80.22 -0.2544  0.0826  0.3370  1032.4140  0.186593 -387.106239 -387.099133 -387.098189 -387.137658  29.450 -2048.319898 -2062.525447 -2074.380347 -1905.409743
38966    gdb_38967                C1CC2CC3OC3C2O1       2.87199    1.780510    1.511270   2.2049   72.56 -0.2360  0.0781  0.3141   943.5772  0.162697 -423.025128 -423.018166 -423.017222 -423.056688  27.859 -1861.088783 -1873.606960 -1884.275868 -1731.382045
38967    gdb_38968                C1OC2CC3NC3C2O1       2.91726    1.827040    1.505830   2.8763   69.70 -0.2310  0.0644  0.2953   920.8708  0.151342 -439.066688 -439.059885 -439.058941 -439.098166  27.096 -1738.563885 -1750.292656 -1760.368568 -1615.183066
38968    gdb_38969                C1OC2CC3OC3C2O1       2.95066    1.864160    1.532850   2.4910   65.88 -0.2458  0.0728  0.3187   894.9680  0.138582 -458.950966 -458.944281 -458.943337 -458.982333  26.288 -1678.218227 -1689.132491 -1698.615407 -1561.505318
38969    gdb_38970                C1OCC2C3OC3CC12       3.08326    1.655200    1.370840   2.6831   72.81 -0.2442  0.0804  0.3246   979.2114  0.162857 -423.023997 -423.017117 -423.016173 -423.055329  27.747 -1860.379070 -1872.948703 -1883.617611 -1730.529260
38970    gdb_38971                C1C2CC3CCCCC123       2.79406    1.600330    1.182610   0.3424   89.18 -0.2418  0.0926  0.3344  1130.8603  0.209487 -351.152874 -351.145286 -351.144342 -351.184524  31.989 -2213.917013 -2229.597835 -2242.638727 -2058.036875
38971    gdb_38972                C1C2CC3CCCOC123       2.86609    1.702990    1.240610   1.2869   82.39 -0.2212  0.0945  0.3157  1062.3689  0.185552 -387.071577 -387.064301 -387.063356 -387.102950  30.449 -2026.569181 -2040.668053 -2052.522326 -1883.630161
38972    gdb_38973                C1C2CC3CCOCC123       2.90867    1.640950    1.215330   1.0950   82.29 -0.2397  0.0984  0.3381  1073.0878  0.185644 -387.068678 -387.061357 -387.060413 -387.100131  30.360 -2024.750032 -2038.820667 -2050.675567 -1881.861213
38973    gdb_38974                C1C2CC3COCCC123       2.93845    1.628680    1.213440   1.2265   82.10 -0.2396  0.0969  0.3365  1071.8546  0.185839 -387.069460 -387.062193 -387.061248 -387.100862  30.253 -2025.240744 -2039.345264 -2051.199537 -1882.319922
38974    gdb_38975                C1C2CC3COCOC123       3.01929    1.734280    1.274200   1.5900   74.77 -0.2322  0.0960  0.3282  1004.5169  0.162049 -422.993527 -422.986599 -422.985655 -423.024646  28.592 -1841.258871 -1853.798383 -1864.467291 -1711.275401
38975    gdb_38976                C1C2CC3OCCCC123       2.87283    1.690010    1.239730   1.3359   82.59 -0.2378  0.0949  0.3327  1063.4280  0.185388 -387.073656 -387.066321 -387.065377 -387.105082  30.492 -2027.873772 -2041.935621 -2053.790521 -1884.968010
38976    gdb_38977                C1C2CC3OCCOC123       2.93750    1.798280    1.297870   0.4012   75.71 -0.2251  0.0923  0.3174   998.0920  0.161346 -422.989821 -422.982772 -422.981827 -423.021022  28.990 -1838.933322 -1851.396906 -1862.065187 -1709.001309
38977    gdb_38978                C1C2CC3OCOCC123       2.99383    1.733660    1.274780   1.7099   75.17 -0.2505  0.0949  0.3455  1007.1013  0.161803 -422.994897 -422.987870 -422.986926 -423.026132  28.685 -1842.118558 -1854.595947 -1865.264855 -1712.207880
38978    gdb_38979                C1C2NC22CCCOC12       2.90642    1.704290    1.245640   0.7433   78.71 -0.2436  0.0882  0.3319  1039.4897  0.174112 -403.117017 -403.109837 -403.108893 -403.148339  29.618 -1906.479019 -1919.748951 -1931.010855 -1769.885369
38979    gdb_38980                C1C2NC22CCOCC12       2.97899    1.640920    1.219560   1.1879   78.33 -0.2484  0.0913  0.3397  1047.6587  0.174470 -403.113640 -403.106517 -403.105573 -403.144946  29.421 -1904.359921 -1917.665621 -1928.927525 -1767.756231
38980    gdb_38981                C1C2NC22COCCC12       2.94897    1.652890    1.221150   2.1533   78.46 -0.2393  0.0894  0.3287  1049.2196  0.174272 -403.111986 -403.104806 -403.103862 -403.143343  29.539 -1903.322021 -1916.591954 -1927.853858 -1766.750334
38981    gdb_38982                C1C2NC22COCOC12       3.03014    1.748570    1.281240   1.4339   71.33 -0.2503  0.0784  0.3287   983.3775  0.150452 -439.036809 -439.029928 -439.028984 -439.067941  27.850 -1719.814544 -1731.494369 -1741.570281 -1596.216606
38982    gdb_38983                C1C2OC22CCCCC12       2.85793    1.625090    1.191670   2.0063   81.55 -0.2397  0.0833  0.3230  1087.3933  0.185213 -387.078973 -387.071588 -387.070644 -387.110484  30.667 -2031.210237 -2045.240711 -2057.095611 -1888.357814
38983    gdb_38984                C1C2OC22CCCOC12       2.93033    1.718550    1.249300   1.6847   74.90 -0.2402  0.0844  0.3246  1020.7081  0.161132 -422.997207 -422.990071 -422.989127 -423.028511  29.161 -1843.568104 -1855.977094 -1866.646002 -1713.700724
38984    gdb_38985                C1C2OC22CCOCC12       3.00939    1.652480    1.223460   1.7244   74.53 -0.2471  0.0824  0.3295  1028.6997  0.161483 -422.994153 -422.987081 -422.986137 -423.025432  28.951 -1841.651691 -1854.100842 -1864.769750 -1711.768623
38985    gdb_38986                C1C2OC22COCCC12       2.97682    1.664050    1.224790   1.5995   74.69 -0.2445  0.0828  0.3273  1030.5717  0.161244 -422.991621 -422.984479 -422.983534 -423.022968  29.099 -1840.062838 -1852.468064 -1863.136344 -1710.222441
38986    gdb_38987                C1C2OC22COCOC12       3.05580    1.761660    1.285280   0.1905   67.58 -0.2514  0.0799  0.3312   964.9514  0.137441 -458.915210 -458.908371 -458.907427 -458.946328  27.400 -1655.781015 -1666.598643 -1676.081559 -1538.911857
38987    gdb_38988                C1C2OC3CCCCC123       2.86933    1.644780    1.203320   1.9201   81.65 -0.2261  0.0781  0.3042  1080.7312  0.185294 -387.071299 -387.063923 -387.062979 -387.102801  30.626 -2026.394733 -2040.430855 -2052.285755 -1883.536662
38988    gdb_38989                C1C2OC3CCCOC123       2.93344    1.750580    1.261870   1.6088   74.77 -0.2176  0.0765  0.2941  1013.8643  0.161244 -422.986997 -422.979920 -422.978975 -423.018230  29.146 -1837.161237 -1849.607250 -1860.275531 -1707.249304
38989    gdb_38990                C1C2OC3CCOCC123       2.99118    1.686040    1.237280   1.3033   74.83 -0.2308  0.0741  0.3049  1023.3521  0.161404 -422.986020 -422.978913 -422.977969 -423.017332  28.989 -1836.548161 -1848.975349 -1859.644257 -1706.685801
38990    gdb_38991                C1C2OC3COCCC123       3.01978    1.674300    1.235710   1.8882   74.59 -0.2309  0.0725  0.3034  1022.5951  0.161602 -422.985913 -422.978858 -422.977914 -423.017165  28.891 -1836.481017 -1848.940836 -1859.609744 -1706.581007
38991    gdb_38992                C1C2OC3COCOC123       3.09441    1.783380    1.296830   0.8419   67.23 -0.2277  0.0662  0.2939   956.7580  0.137667 -458.906889 -458.900153 -458.899208 -458.937881  27.304 -1650.559513 -1661.441774 -1670.924063 -1533.611288
38992    gdb_38993                C1N2CC3CCOCC123       2.99914    1.661160    1.238260   2.4928   78.35 -0.2313  0.0853  0.3166  1043.2484  0.173915 -403.106231 -403.099018 -403.098074 -403.137648  29.541 -1899.710706 -1912.959931 -1924.221836 -1763.176671
38993    gdb_38994                C1N2CC3OCCCC123       2.96482    1.710610    1.264170   2.0164   78.62 -0.2263  0.0909  0.3171  1032.8389  0.173717 -403.111095 -403.103879 -403.102935 -403.142468  29.654 -1902.762910 -1916.010253 -1927.272157 -1766.201264
38994    gdb_38995                C1N2CC3OCOCC123       3.09317    1.753910    1.299040   2.6891   71.30 -0.2359  0.0831  0.3190   977.8657  0.150033 -439.031019 -439.024112 -439.023168 -439.062181  27.871 -1716.181267 -1727.844776 -1737.920688 -1592.602154
38995    gdb_38996              C1C2CC=C3C=CC1C23       2.99113    2.073050    1.479980   0.5557   86.41 -0.2020 -0.0069  0.1951   917.3353  0.163033 -348.747115 -348.740799 -348.739855 -348.777304  27.491 -1959.984828 -1972.909631 -1983.578539 -1829.929823
38996    gdb_38997              C1C=C2C=CC3OC1C23       3.06786    2.175380    1.548970   1.2487   79.02 -0.2137 -0.0199  0.1938   862.7298  0.138975 -384.664329 -384.658254 -384.657310 -384.694359  25.943 -1771.702636 -1783.000935 -1792.483851 -1654.662794
38997    gdb_38998              C1C2CC=C3C=CCC123       3.15413    1.762500    1.298600   0.5706   89.29 -0.1999 -0.0111  0.1889  1002.5794  0.162259 -348.765701 -348.758917 -348.757973 -348.796425  28.745 -1971.647711 -1984.278839 -1994.947747 -1841.928423
38998    gdb_38999              C1C=C2C=CCC22NC12       3.22840    1.783730    1.300930   1.8628   85.87 -0.2056 -0.0156  0.1900   981.5704  0.150819 -364.805433 -364.798779 -364.797835 -364.836081  27.973 -1847.975727 -1859.799252 -1869.875164 -1724.586122
38999    gdb_39000              C1C=C2C=CCC22OC12       3.30197    1.794970    1.304620   1.8696   82.01 -0.2144 -0.0229  0.1915   963.4027  0.137999 -384.691716 -384.685145 -384.684201 -384.722328  27.315 -1788.888224 -1799.875280 -1809.358196 -1672.213594
39000    gdb_39001              C1C2CC=C3CC=C1C23       2.78361    2.149970    1.482850   0.5840   86.06 -0.1996  0.0020  0.2017   923.2678  0.162333 -348.713900 -348.707364 -348.706420 -348.744297  28.023 -1939.142117 -1951.928868 -1962.597776 -1809.217634
39001    gdb_39002              C1C2CN=C3CN=C1N23       2.95899    2.332200    1.555310   2.5318   72.67 -0.2519 -0.0230  0.2289   842.1280  0.128250 -396.890562 -396.884501 -396.883557 -396.920670  25.019 -1604.186598 -1614.603875 -1623.493795 -1493.212886
39002    gdb_39003              C1C=C2CN=C3NC1C23       2.98159    2.204150    1.574950   2.5511   77.58 -0.2073 -0.0037  0.2036   857.1430  0.139840 -380.817000 -380.810818 -380.809874 -380.847098  26.258 -1706.629952 -1717.860481 -1727.343397 -1589.272592
39003    gdb_39004              C1C=C2CN=C3OC1C23       3.02377    2.235330    1.601010   3.3323   73.37 -0.2235 -0.0133  0.2102   834.9842  0.127016 -400.689319 -400.683261 -400.682316 -400.719355  25.453 -1638.779914 -1649.199701 -1658.088994 -1528.121212
39004    gdb_39005              C1N2CC=C3CC=C1C23       2.91861    2.183130    1.519070   1.4333   82.36 -0.2086 -0.0064  0.2022   889.8960  0.150673 -364.743815 -364.737427 -364.736483 -364.774104  27.113 -1809.309877 -1821.300319 -1831.376231 -1685.694997
39005    gdb_39006              C1C2CC=C3CC=CC123       3.11587    1.760320    1.294940   0.1671   87.45 -0.2063  0.0214  0.2276  1007.3544  0.162009 -348.761295 -348.754459 -348.753515 -348.792052  28.953 -1968.882906 -1981.481404 -1992.150312 -1839.184326
39006    gdb_39007              C1C2CN=C3NC=NC123       3.25103    1.940310    1.378380   1.0702   74.61 -0.2186 -0.0100  0.2087   907.0245  0.128272 -396.935673 -396.929302 -396.928358 -396.966068  26.256 -1632.494156 -1642.716906 -1651.606826 -1521.700540
39007    gdb_39008              C1C=C2CC=CC22NC12       3.19216    1.780720    1.297710   1.5577   84.27 -0.2099  0.0081  0.2180   985.7652  0.150581 -364.801664 -364.794970 -364.794026 -364.832327  28.156 -1845.610646 -1857.409070 -1867.484982 -1722.230453
39008    gdb_39009              C1C=C2CC=CC22OC12       3.26410    1.790180    1.299650   1.9962   79.78 -0.2295 -0.0032  0.2263   968.1239  0.137814 -384.687050 -384.680444 -384.679500 -384.717677  27.458 -1785.960267 -1796.925360 -1806.408276 -1669.295049
39009    gdb_39010              C1N2CC=C3CC=CC123       3.21608    1.792120    1.326800   1.5808   83.60 -0.2078  0.0092  0.2170   974.9213  0.150289 -364.796957 -364.790286 -364.789342 -364.827584  28.022 -1842.656961 -1854.469818 -1864.545730 -1719.254178
39010    gdb_39011              C1N=C2NC=CC22NC12       3.29058    1.903260    1.352950   3.1988   75.94 -0.1990 -0.0094  0.1896   917.5858  0.128143 -396.913517 -396.907083 -396.906138 -396.943919  26.796 -1618.591067 -1628.774283 -1637.663576 -1507.801843
39011    gdb_39012              C1N=C2NC=CC22OC12       3.36218    1.913810    1.358580   2.8735   71.69 -0.2117 -0.0223  0.1894   899.3086  0.115287 -416.796994 -416.790634 -416.789690 -416.827363  26.150 -1557.742774 -1567.083873 -1575.380797 -1453.670407
39012    gdb_39013               C1C2C3OCC3=CCN12       3.08566    1.727830    1.309360   1.6720   77.03 -0.2298  0.0032  0.2330   981.6530  0.150055 -401.892632 -401.885701 -401.884757 -401.923774  28.024 -1766.018031 -1777.667109 -1787.743021 -1642.682393
39013    gdb_39014               C1C2CC=C3CCC3C12       2.89483    1.664400    1.236640   0.2235   88.16 -0.2265  0.0261  0.2526  1072.8983  0.185752 -349.945908 -349.938599 -349.937655 -349.977294  30.559 -2084.386605 -2098.465397 -2110.320297 -1941.711766
39014    gdb_39015               C1C2CC=C3COC3C12       2.95887    1.716450    1.280070   1.8333   80.42 -0.2384  0.0130  0.2514  1014.7090  0.161949 -385.862409 -385.855354 -385.854410 -385.893633  28.857 -1895.656998 -1908.117445 -1918.786353 -1765.995441
39015    gdb_39016               C1C2CN=C3NCC3N12       3.00595    1.858400    1.368890   1.4828   76.38 -0.2158  0.0241  0.2399   951.1623  0.151520 -398.088952 -398.082128 -398.081184 -398.119840  27.988 -1728.335489 -1740.051082 -1750.126994 -1604.480272
39016    gdb_39017               C1C2CN=C3OCC3C12       2.99976    1.778000    1.326460   3.6908   75.26 -0.2405  0.0250  0.2655   974.5056  0.150970 -401.933697 -401.926873 -401.925929 -401.964719  27.750 -1791.786689 -1803.502909 -1813.578821 -1668.375749
39017    gdb_39018               C1C2CN=C3OCC3N12       3.04177    1.868430    1.381900   2.2477   71.73 -0.2280  0.0141  0.2422   930.4129  0.139102 -417.965470 -417.958814 -417.957869 -417.996304  26.884 -1663.120361 -1674.052822 -1683.535111 -1545.968823
39018    gdb_39019               C1CC2=CCC3OC3C12       2.99660    1.706250    1.258870   1.5438   81.21 -0.2325  0.0219  0.2544  1026.3644  0.161618 -385.873063 -385.865979 -385.865035 -385.904352  28.912 -1902.342479 -1914.784728 -1925.453636 -1772.721710
39019    gdb_39020               C1NC2=NCC3OC3C12       3.05375    1.819400    1.333210   2.4314   73.01 -0.2248  0.0281  0.2529   951.8987  0.139202 -417.981755 -417.975002 -417.974058 -418.012730  27.179 -1673.339345 -1684.210938 -1693.693854 -1556.276286
39020    gdb_39021               C1OC2=NCC3NC3C12       3.04593    1.810010    1.332700   4.8311   72.23 -0.2329  0.0285  0.2615   952.9172  0.139588 -417.974567 -417.967892 -417.966948 -418.005495  26.881 -1668.828810 -1679.749349 -1689.232265 -1551.736258
39021    gdb_39022               C1OC2=NCC3OC3C12       3.09963    1.823570    1.341440   4.0916   68.55 -0.2467  0.0203  0.2671   932.6182  0.126730 -437.857781 -437.851192 -437.850247 -437.888693  26.112 -1607.815482 -1617.901435 -1626.790727 -1497.450455
39022    gdb_39023               C1OC2C3NC3CC=C12       3.03166    1.730700    1.290480   2.2878   77.16 -0.2351  0.0163  0.2513   992.7647  0.150470 -401.902600 -401.895675 -401.894730 -401.933749  28.020 -1772.273041 -1783.925883 -1794.001168 -1648.941795
39023    gdb_39024               C1OC2C3OC3CC=C12       3.08630    1.742770    1.297870   2.6960   73.38 -0.2430  0.0076  0.2507   972.7241  0.137578 -421.785993 -421.779148 -421.778204 -421.817127  27.277 -1711.372038 -1722.186528 -1731.669444 -1594.768943
39024    gdb_39025               C1C2CC=C3CCCC123       3.00135    1.661120    1.245340   0.4392   88.11 -0.2124  0.0244  0.2369  1069.7737  0.185770 -349.968990 -349.961677 -349.960733 -350.000371  30.538 -2098.870768 -2112.947050 -2124.801950 -1956.192792
39025    gdb_39026               C1C2CC=C3CCOC123       3.00371    1.751750    1.304690   1.3257   81.39 -0.2121  0.0159  0.2280  1008.7462  0.161638 -385.885408 -385.878373 -385.877429 -385.916545  29.065 -1910.089078 -1922.562074 -1933.230982 -1780.372927
39026    gdb_39027               C1C2CC=C3COCC123       3.11728    1.669850    1.259550   1.5234   80.87 -0.2248  0.0140  0.2388  1022.8122  0.161760 -385.882272 -385.875116 -385.874172 -385.913710  28.904 -1908.121210 -1920.518277 -1931.187185 -1778.593939
39027    gdb_39028               C1C2CN=C3OCCC123       3.09813    1.793510    1.313450   3.9676   76.20 -0.2373  0.0295  0.2668   978.8920  0.151253 -401.956394 -401.949606 -401.948662 -401.987348  27.589 -1806.029260 -1817.768071 -1827.843983 -1682.575650
39028    gdb_39029               C1C2CN=C3OCOC123       3.17522    1.876350    1.352670   2.6105   68.91 -0.2511  0.0167  0.2679   925.3189  0.126860 -437.869832 -437.863268 -437.862324 -437.900634  26.200 -1615.377593 -1625.479233 -1634.369153 -1504.943540
39029    gdb_39030               C1CC23NC2CN=C3N1       3.16367    1.769870    1.297810   2.5292   77.17 -0.2154  0.0330  0.2484   982.6230  0.152079 -398.125053 -398.117931 -398.116987 -398.156478  28.350 -1750.989191 -1762.517786 -1772.593698 -1627.470947
39030    gdb_39031               C1CC23NC2CN=C3O1       3.17363    1.809470    1.318080   2.6177   72.55 -0.2402  0.0144  0.2547   956.4945  0.139983 -417.998423 -417.991779 -417.990835 -418.029309  26.712 -1683.798665 -1694.738657 -1704.221573 -1566.679757
39031    gdb_39032               C1CC23OC2CN=C3N1       3.22661    1.789220    1.301610   3.3748   73.71 -0.2159  0.0279  0.2439   964.6771  0.138782 -418.003590 -417.996447 -417.995503 -418.035259  27.952 -1687.041004 -1697.667869 -1707.150785 -1570.413436
39032    gdb_39033               C1CC23OC2CN=C3O1       3.22330    1.826060    1.319660   3.7405   68.97 -0.2411  0.0072  0.2482   940.4653  0.126783 -437.876184 -437.869572 -437.868628 -437.907090  26.273 -1619.363531 -1629.435050 -1638.324970 -1508.994738
39033    gdb_39034               C1CC2=CCC3NC23C1       2.98437    1.691880    1.263770   1.7870   84.74 -0.2161  0.0202  0.2363  1045.1581  0.174460 -366.009362 -366.002235 -366.001290 -366.040570  29.699 -1975.600390 -1988.904208 -2000.165485 -1839.191228
39034    gdb_39035               C1CC2=CCC3OC23C1       3.05396    1.696860    1.263160   1.9217   80.70 -0.2317  0.0083  0.2400  1028.3887  0.161596 -385.895442 -385.888396 -385.887452 -385.926611  29.061 -1916.385503 -1928.851597 -1939.520505 -1786.689433
39035    gdb_39036               C1N2CC=C3COCC123       3.20178    1.701250    1.287600   1.6919   77.26 -0.2213  0.0020  0.2233   991.0553  0.150002 -401.917459 -401.910446 -401.909501 -401.948819  28.019 -1781.597197 -1793.194819 -1803.270103 -1658.398355
39036    gdb_39037               C1OCC23NC2CC=C13       3.14281    1.691400    1.271560   2.0975   77.04 -0.2306  0.0026  0.2331   999.2091  0.150584 -401.925595 -401.918637 -401.917692 -401.956865  27.987 -1786.702611 -1798.334745 -1808.410029 -1663.447293
39037    gdb_39038               C1OCC23OC2CC=C13       3.20789    1.704250    1.271380   1.7470   73.41 -0.2443 -0.0024  0.2419   982.7667  0.137522 -421.806521 -421.799635 -421.798690 -421.837716  27.462 -1724.253542 -1735.042305 -1744.524593 -1607.688726
39038    gdb_39039               C1C2CC11OC1CC=C2       2.40382    2.193410    1.449870   2.0947   79.33 -0.2432  0.0047  0.2480   940.5582  0.161991 -385.845082 -385.838401 -385.837457 -385.875556  28.852 -1884.784150 -1897.479284 -1908.148192 -1754.651961
39039    gdb_39040               C1C2CC=CC3CC12C3       2.39841    2.107350    1.416600   0.0306   87.43 -0.2321  0.0184  0.2505   989.5272  0.186080 -349.922705 -349.915726 -349.914782 -349.953389  30.384 -2069.826514 -2084.112384 -2095.967284 -1926.711164
39040    gdb_39041               C1C2CC=CC3CC12O3       2.46269    2.169770    1.453600   1.8132   79.55 -0.2192 -0.0005  0.2186   942.7950  0.161630 -385.835644 -385.828829 -385.827885 -385.866244  29.193 -1878.861720 -1891.472768 -1902.141676 -1748.808597
39041    gdb_39042               C1C2OC=NC3CC12C3       2.53384    2.249810    1.510980   1.7432   76.10 -0.2402  0.0097  0.2498   900.7754  0.150433 -401.899449 -401.892874 -401.891930 -401.929895  27.846 -1770.295760 -1782.168231 -1792.244143 -1646.523375
39042    gdb_39043               C1C2C=CCC3OC2C13       2.44428    2.204650    1.741990   1.5843   78.21 -0.2281  0.0192  0.2474   886.0061  0.162755 -385.862248 -385.855796 -385.854852 -385.892622  27.634 -1895.555969 -1908.394804 -1919.063712 -1765.361030
39043    gdb_39044               C1C2CC=CC3CC2C13       2.36817    2.131610    1.707760   0.2532   85.52 -0.2298  0.0217  0.2515   930.5615  0.186663 -349.936438 -349.929757 -349.928813 -349.966888  29.225 -2078.444095 -2092.916963 -2104.771863 -1935.181908
39044    gdb_39045               C1C2CC=CC3OC2C13       2.45139    2.196820    1.775660   1.5650   78.10 -0.2288  0.0063  0.2351   879.9595  0.162822 -385.862956 -385.856563 -385.855619 -385.893225  27.587 -1896.000246 -1908.876103 -1919.545011 -1765.739417
39045    gdb_39046               C1C2OC=NC3CC2C13       2.50402    2.282530    1.831520   2.0971   74.01 -0.2415  0.0149  0.2563   844.2124  0.151535 -401.923516 -401.917299 -401.916355 -401.953667  26.532 -1785.398019 -1797.495138 -1807.571050 -1661.440519
39046    gdb_39047               C1C=CC2NC3C1OC23       2.49014    2.238040    1.791420   1.5444   74.70 -0.2239  0.0147  0.2386   857.5656  0.151202 -401.899884 -401.893565 -401.892621 -401.930137  27.049 -1770.568727 -1782.601839 -1792.677751 -1646.675232
39047    gdb_39048               C1C=CC2OC3C1OC23       2.52335    2.271620    1.810750   0.3328   71.02 -0.2336  0.0012  0.2349   836.7413  0.138625 -421.786621 -421.780420 -421.779476 -421.816843  26.104 -1711.766113 -1722.984719 -1732.467635 -1594.590730
39048    gdb_39049               C1C2C3NC3C=CCN12       2.47837    1.976950    1.346420   1.8888   80.22 -0.2193  0.0038  0.2232   985.8245  0.162591 -382.009482 -382.002288 -382.001344 -382.040785  29.416 -1827.071520 -1839.444115 -1850.113023 -1697.099346
39049    gdb_39050               C1C2C3OC3C=CCN12       2.48627    2.004350    1.356230   1.4442   76.07 -0.2262 -0.0075  0.2187   964.7003  0.149752 -401.892410 -401.885280 -401.884336 -401.923730  28.717 -1765.878724 -1777.402927 -1787.478839 -1642.654782
39050    gdb_39051               C1C2C=CCC3OC3C12       2.37051    1.985190    1.306450   1.6618   79.19 -0.2289  0.0085  0.2373  1003.6997  0.161873 -385.859984 -385.852779 -385.851835 -385.891295  29.590 -1894.135289 -1906.501609 -1917.170517 -1764.528325
39051    gdb_39052               C1C2CC=CC3CC3C12       2.35217    1.915850    1.284330   0.3210   86.54 -0.2166  0.0181  0.2348  1051.3079  0.185994 -349.932819 -349.925420 -349.924476 -349.964127  31.189 -2076.173140 -2090.195456 -2102.050356 -1933.449355
39052    gdb_39053               C1C2CC=CC3NC3C12       2.43956    1.956990    1.326480   1.3537   83.18 -0.2187  0.0136  0.2323  1013.1317  0.174786 -365.979204 -365.972031 -365.971087 -366.010296  30.174 -1956.675973 -1969.950926 -1981.212830 -1820.194021
39053    gdb_39054               C1C2CC=CC3OC3C12       2.49593    1.978900    1.345330   1.5996   79.53 -0.2320  0.0004  0.2324   988.1173  0.161969 -385.864825 -385.857742 -385.856798 -385.895891  29.386 -1897.173060 -1909.615936 -1920.284844 -1767.412356
39054    gdb_39055               C1C2OC=NC3CC3C12       2.56068    2.041280    1.383660   1.9230   75.62 -0.2325  0.0037  0.2363   951.0222  0.150022 -401.914078 -401.907067 -401.906123 -401.945168  28.712 -1779.475589 -1791.074466 -1801.150378 -1656.107320
39055    gdb_39056               C1C=CC2NC2C2NC12       2.47255    1.975930    1.335650   2.1644   79.78 -0.2218  0.0113  0.2331   989.8202  0.163358 -382.018915 -382.011904 -382.010959 -382.049894  29.310 -1832.990812 -1845.478241 -1856.146522 -1702.815325
39056    gdb_39057               C1C=CC2NC2C2OC12       2.48664    1.999530    1.348770   2.5397   75.76 -0.2312  0.0030  0.2342   967.1237  0.150558 -401.902547 -401.895621 -401.894677 -401.933504  28.573 -1772.239783 -1783.891998 -1793.967910 -1648.788055
39057    gdb_39058               C1C=CC2OC2C2NC12       2.52472    2.002230    1.354590   2.9165   76.10 -0.2354 -0.0023  0.2332   965.0157  0.150588 -401.904119 -401.897208 -401.896264 -401.935062  28.489 -1773.226227 -1784.887855 -1794.963767 -1649.765714
39058    gdb_39059               C1C=CC2OC2C2OC12       2.54138    2.025110    1.368470   2.8648   72.12 -0.2462 -0.0109  0.2353   942.4343  0.137751 -421.786831 -421.780002 -421.779058 -421.817752  27.764 -1711.897890 -1722.722421 -1732.205337 -1595.161136
39059    gdb_39060               C1C2CC=CC3CCC123       2.49979    1.857020    1.295960   0.2070   87.83 -0.2335  0.0313  0.2648  1051.2045  0.185331 -349.948520 -349.941053 -349.940109 -349.980200  30.861 -2086.025659 -2100.005304 -2111.860204 -1943.535308
39060    gdb_39061               C1C2CC=CC3COC123       2.57599    1.903930    1.303760   1.5655   80.20 -0.2228  0.0217  0.2444  1006.5246  0.161344 -385.867239 -385.860013 -385.859068 -385.898790  29.317 -1898.687867 -1911.041009 -1921.709289 -1769.231505
39061    gdb_39062               C1C2CC=CC3OCC123       2.54141    1.914660    1.289340   2.0711   80.00 -0.2391  0.0157  0.2548  1011.0952  0.161417 -385.866061 -385.858806 -385.857861 -385.897741  29.186 -1897.948661 -1910.283606 -1920.951886 -1768.573248
39062    gdb_39063               C1C2OC=NC3CCC123       2.63662    1.989310    1.355920   1.9535   75.98 -0.2414  0.0259  0.2673   962.2158  0.150204 -401.933569 -401.926616 -401.925672 -401.964800  28.165 -1791.706367 -1803.341639 -1813.417551 -1668.426577
39063    gdb_39064               C1C2OC=NC3CNC123       2.68473    2.015780    1.367470   1.6656   72.29 -0.2247  0.0209  0.2456   935.8505  0.138833 -417.970473 -417.963669 -417.962725 -418.001532  27.470 -1666.259788 -1677.099379 -1686.582295 -1549.249440
39064    gdb_39065               C1C2OC=NC3COC123       2.72533    2.036320    1.371580   0.7639   68.50 -0.2362  0.0144  0.2506   916.5091  0.126114 -437.849565 -437.842863 -437.841919 -437.880610  26.630 -1602.659869 -1612.674912 -1621.564832 -1492.378299
39065    gdb_39066               C1CC23OC2CC=CC13       2.62250    1.875650    1.293100   1.7506   80.33 -0.2430  0.0230  0.2660  1013.4336  0.161359 -385.878845 -385.871696 -385.870752 -385.910198  29.284 -1905.970736 -1918.372197 -1929.041105 -1776.390128
39066    gdb_39067               C1N2CC=CC3OCC123       2.59959    1.982630    1.326670   2.0267   76.79 -0.2331  0.0089  0.2421   974.6396  0.149442 -401.901976 -401.894870 -401.893926 -401.933513  28.383 -1771.881476 -1783.420739 -1793.496651 -1648.793703
39067    gdb_39068               C1OC2C=CCC3NC123       2.60760    1.921080    1.292230   2.1014   76.28 -0.2437  0.0074  0.2511   988.7048  0.150162 -401.909199 -401.902151 -401.901207 -401.940623  28.307 -1776.413973 -1787.989632 -1798.065544 -1653.255292
39068    gdb_39069               C1OC2C=CCC3OC123       2.66260    1.931980    1.296760   1.7417   72.67 -0.2526  0.0055  0.2581   970.5980  0.137336 -421.792927 -421.785991 -421.785047 -421.824224  27.660 -1715.723185 -1726.480572 -1735.963488 -1599.222374
39069    gdb_39070                C1C2CC=CC=CCC12       2.46258    1.684240    1.199730   0.2252   89.51 -0.2290 -0.0069  0.2221  1102.3490  0.185415 -349.946054 -349.938277 -349.937332 -349.977922  31.847 -2084.478221 -2098.263339 -2110.117612 -1942.105842
39070    gdb_39071                C1C=CC=CCC2OC12       2.49498    1.731330    1.218130   1.7240   82.11 -0.2318 -0.0135  0.2183  1055.1458  0.161102 -385.873269 -385.865649 -385.864705 -385.905235  30.324 -1902.471746 -1914.577650 -1925.246558 -1773.275801
39071    gdb_39072                C1C2CC=CCC1C=C2       2.22939    2.064920    1.472760   0.1668   87.18 -0.2315  0.0256  0.2571   997.8510  0.186733 -349.978863 -349.971700 -349.970756 -350.010010  30.100 -2105.066164 -2119.236572 -2131.091473 -1962.241351
39072    gdb_39073                C1C2CN=COC1C=C2       2.37953    2.179180    1.576710   2.1776   76.19 -0.2346  0.0033  0.2379   906.3307  0.151464 -401.964728 -401.957997 -401.957053 -401.995582  27.573 -1811.258920 -1823.033499 -1833.109411 -1687.742559
39073    gdb_39074                C1C=CCC2OC1C=C2       2.32857    2.136360    1.532940   1.2888   80.05 -0.2325  0.0157  0.2482   943.7211  0.162197 -385.903586 -385.896604 -385.895660 -385.934632  28.841 -1921.495936 -1934.002191 -1944.671099 -1791.722683
39074    gdb_39075                C1N=COC2OC1C=C2       2.49629    2.258100    1.638620   2.1792   68.75 -0.2423 -0.0058  0.2365   854.4480  0.127249 -437.894764 -437.888292 -437.887348 -437.925445  26.074 -1631.022648 -1641.182019 -1650.071939 -1520.512665
39075    gdb_39076                C1C2CC=CCC=CC12       2.47674    1.682720    1.158250   0.1801   88.57 -0.2316  0.0162  0.2478  1118.6366  0.184927 -349.944842 -349.936953 -349.936009 -349.976851  32.126 -2083.717681 -2097.432517 -2109.287417 -1941.433780
39076    gdb_39077                C1C2OC=NCC=CC12       2.62106    1.817950    1.232640   2.1884   77.69 -0.2313  0.0028  0.2341  1019.3190  0.149528 -401.923972 -401.916559 -401.915614 -401.955608  29.461 -1785.684164 -1797.030781 -1807.106066 -1662.658514
39077    gdb_39078                C1C=CCC2NC2C=C1       2.21332    1.922260    1.337280   1.5279   85.14 -0.2248  0.0179  0.2428  1036.4378  0.173995 -365.982027 -365.974347 -365.973403 -366.013841  31.124 -1958.447431 -1971.404237 -1982.666141 -1822.418540
39078    gdb_39079                C1C=CCC2OC2C=C1       2.24516    1.976330    1.364750   1.4718   81.32 -0.2366  0.0066  0.2432  1006.4397  0.161187 -385.867729 -385.860164 -385.859220 -385.899448  30.320 -1898.995346 -1911.135763 -1921.804671 -1769.644406
39079    gdb_39080               C1C2CCC11C=CCC21       3.35424    1.655250    1.423470   0.1199   86.36 -0.2294  0.0199  0.2493   995.5701  0.186938 -349.946960 -349.940345 -349.939401 -349.977377  29.160 -2085.046745 -2099.561028 -2111.415928 -1941.763850
39080    gdb_39081               C1C2CCC11N=COC21       3.52684    1.766470    1.523950   1.6490   73.91 -0.2459  0.0088  0.2546   903.8106  0.151874 -401.935244 -401.929106 -401.928161 -401.965338  26.403 -1792.757445 -1804.904137 -1814.979421 -1668.764177
39081    gdb_39082               C1C2COC11C=CCC21       3.44711    1.717150    1.468970   1.6798   79.05 -0.2218  0.0104  0.2322   942.9014  0.162579 -385.859151 -385.852789 -385.851845 -385.889383  27.796 -1893.612574 -1906.507884 -1917.176792 -1763.328528
39082    gdb_39083               C1C2OCC11C=CCC21       3.49061    1.666220    1.444150   1.8513   79.04 -0.2331  0.0099  0.2431   950.1043  0.162795 -385.861117 -385.854737 -385.853793 -385.891396  27.735 -1894.846257 -1907.730271 -1918.399179 -1764.591704
39083    gdb_39084               C1C2OCC11N=COC21       3.67743    1.777220    1.549170   0.8377   66.89 -0.2538 -0.0028  0.2510   859.4395  0.127583 -437.845735 -437.839819 -437.838875 -437.875700  25.013 -1600.256509 -1610.764775 -1619.654695 -1489.297230
39084    gdb_39085               C1CC23OC1C2CC=C3       3.23662    1.674840    1.586080   1.9673   78.98 -0.2374  0.0058  0.2432   933.4431  0.162369 -385.838216 -385.831738 -385.830794 -385.868592  28.037 -1880.475673 -1893.298192 -1903.967100 -1750.281988
39085    gdb_39086               C1C2CCC11CC=CC21       3.36109    1.671190    1.433030   0.1687   86.45 -0.2361  0.0224  0.2585   989.6097  0.186912 -349.950698 -349.944120 -349.943176 -349.981067  29.043 -2087.392373 -2101.929874 -2113.784774 -1944.079358
39086    gdb_39087               C1C2CCC11OC=NC21       3.51607    1.771010    1.527040   1.7100   73.80 -0.2493  0.0107  0.2601   902.8726  0.151924 -401.934996 -401.928883 -401.927939 -401.965066  26.340 -1792.601823 -1804.764202 -1814.840114 -1668.593494
39087    gdb_39088               C1C2COC11CC=CC21       3.45108    1.736930    1.480950   1.3631   79.27 -0.2306  0.0137  0.2444   936.0444  0.162488 -385.863126 -385.856771 -385.855827 -385.893338  27.742 -1896.106922 -1909.006625 -1919.675533 -1765.810326
39088    gdb_39089               C1C2OCC11CC=CC21       3.49786    1.681940    1.453810   1.8846   79.13 -0.2293  0.0133  0.2427   944.2516  0.162720 -385.864938 -385.858584 -385.857640 -385.895176  27.650 -1897.243969 -1910.144299 -1920.813207 -1766.963688
39089    gdb_39090               C1C2OCC11OC=NC21       3.66862    1.779910    1.550860   1.3211   66.78 -0.2513 -0.0013  0.2500   859.0211  0.127579 -437.844181 -437.838285 -437.837341 -437.874125  24.976 -1599.281360 -1609.802176 -1618.692096 -1488.308903
39090    gdb_39091               C1CC23CC=CC2C1O3       3.20200    1.695660    1.613350   1.7221   78.87 -0.2391  0.0072  0.2463   926.2089  0.162188 -385.838555 -385.832082 -385.831138 -385.868910  28.043 -1880.688399 -1893.514055 -1904.182963 -1750.481536
39091    gdb_39092                C1C2CCC11CCCC21       3.17637    1.591390    1.359640   0.1665   87.91 -0.2699  0.0825  0.3525  1057.3753  0.210709 -351.158287 -351.151149 -351.150205 -351.189415  30.773 -2217.313719 -2233.276921 -2246.317813 -2061.106021
39092    gdb_39093                C1C2CCC11CCOC21       3.29154    1.648920    1.408730   1.5038   80.97 -0.2423  0.0855  0.3278   999.7978  0.186591 -387.079708 -387.072710 -387.071766 -387.111071  29.222 -2031.671457 -2045.944776 -2057.799676 -1888.726161
39093    gdb_39094                C1C2CCC11COCC21       3.32729    1.608370    1.388750   1.6547   80.85 -0.2406  0.0855  0.3261  1004.7553  0.186940 -387.075630 -387.068750 -387.067806 -387.106613  29.043 -2029.112475 -2043.459841 -2055.314741 -1885.928726
39094    gdb_39095                C1C2CCC11OCCC21       3.26193    1.656230    1.412860   1.3540   80.65 -0.2380  0.0819  0.3198   999.6340  0.186859 -387.079424 -387.072547 -387.071603 -387.110503  29.181 -2031.493244 -2045.842492 -2057.697392 -1888.369736
39095    gdb_39096                C1C2CCC11OCOC21       3.39221    1.713490    1.466430   1.0555   73.60 -0.2463  0.0882  0.3345   942.7924  0.162514 -423.002005 -422.995247 -422.994303 -423.033342  27.723 -1846.578892 -1859.225081 -1869.893989 -1716.732220
39096    gdb_39097                C1C2COC11CCCC21       3.25398    1.650430    1.401290   1.5251   80.76 -0.2287  0.0788  0.3075  1003.5101  0.186423 -387.072641 -387.065735 -387.064791 -387.103646  29.421 -2027.236850 -2041.567901 -2053.422801 -1884.066907
39097    gdb_39098                C1C2COC11CCOC21       3.37094    1.711340    1.452450   0.4292   73.85 -0.2358  0.0762  0.3120   946.5829  0.162187 -422.991147 -422.984400 -422.983456 -423.022252  27.908 -1839.765399 -1852.418491 -1863.087399 -1709.773145
39098    gdb_39099                C1C2COC11COCC21       3.40910    1.666610    1.430070   1.9665   73.80 -0.2417  0.0771  0.3188   952.4465  0.162408 -422.986942 -422.980244 -422.979300 -423.017896  27.795 -1837.126724 -1849.810563 -1860.479471 -1707.039716
39099    gdb_39100                C1C2OCC11CCCC21       3.29750    1.600780    1.377370   1.9528   80.55 -0.2332  0.0773  0.3105  1011.3346  0.186631 -387.072841 -387.065940 -387.064996 -387.103826  29.342 -2027.362352 -2041.696540 -2053.551440 -1884.179859
39100    gdb_39101                C1C2OCC11CCOC21       3.42077    1.658980    1.429380   2.3032   73.69 -0.2342  0.0802  0.3145   954.0746  0.162418 -422.992465 -422.985693 -422.984749 -423.023696  27.810 -1840.592456 -1853.229860 -1863.898768 -1710.679268
39101    gdb_39102                C1C2OCC11COCC21       3.46295    1.616820    1.407820   0.2952   73.66 -0.2426  0.0767  0.3193   958.9017  0.162736 -422.989203 -422.982550 -422.981605 -423.020047  27.651 -1838.545522 -1851.257599 -1861.925880 -1708.389487
39102    gdb_39103                C1C2OCC11OCCC21       3.38950    1.658390    1.426820   2.0601   73.51 -0.2395  0.0757  0.3153   957.2283  0.162419 -422.991360 -422.984562 -422.983618 -423.023287  27.865 -1839.899059 -1852.520147 -1863.189055 -1710.422617
39103    gdb_39104                C1C2OCC11OCOC21       3.52627    1.718540    1.486850   0.8247   66.52 -0.2468  0.0766  0.3234   899.4984  0.138277 -458.911515 -458.904994 -458.904049 -458.942678  26.323 -1653.462370 -1664.479545 -1673.961834 -1536.621449
39104    gdb_39105              C1CC23CCC(O2)C3O1       3.44782    1.694200    1.458150   1.8469   73.93 -0.2394  0.0857  0.3251   950.5103  0.162296 -423.004961 -422.998272 -422.997328 -423.035687  27.992 -1848.433809 -1861.123296 -1871.792204 -1718.203728
39105    gdb_39106                C1CC23COCC2C1O3       3.15798    1.642750    1.561480   1.4652   73.75 -0.2509  0.0692  0.3201   938.3245  0.162402 -422.968043 -422.961335 -422.960391 -422.998858  27.996 -1825.267431 -1837.944996 -1848.613904 -1695.093199
39106    gdb_39107              C1CC2C3CCC2(C1)O3       3.01720    1.631440    1.526870   1.8595   80.63 -0.2402  0.0781  0.3184   988.2309  0.186327 -387.057420 -387.050451 -387.049507 -387.088431  29.653 -2017.685536 -2031.977053 -2043.831954 -1874.519358
39107    gdb_39108                C1C2CCC12C1CCC1       3.62608    1.064630    1.001450   0.2313   90.08 -0.2387  0.0873  0.3260  1324.3993  0.207462 -351.118499 -351.110119 -351.109175 -351.151845  33.267 -2192.346391 -2207.530226 -2220.571118 -2037.530508
39108    gdb_39109                C1C2CCC12C1CCO1       3.98736    1.128850    1.034930   1.4719   82.76 -0.2419  0.0746  0.3165  1241.9564  0.183731 -387.042173 -387.033976 -387.033032 -387.075520  31.495 -2008.117906 -2021.638843 -2033.493743 -1866.417589
39109    gdb_39110              C1CC2(C1C2)C1COC1       3.95627    1.098600    1.024360   1.8362   81.88 -0.2427  0.0818  0.3246  1245.9772  0.183826 -387.035431 -387.027237 -387.026293 -387.069063  31.325 -2003.887241 -2017.410060 -2029.264960 -1862.365763
39110    gdb_39111                C1C2COC12C1CCC1       3.68337    1.140390    1.063190   1.5040   83.12 -0.2279  0.0793  0.3072  1236.9361  0.183419 -387.037857 -387.029739 -387.028795 -387.070892  31.749 -2005.409577 -2018.980087 -2030.834987 -1863.513477
39111    gdb_39112                C1C2COC12C1CCO1       4.02506    1.175320    1.072810   0.5614   75.40 -0.2319  0.0570  0.2889  1176.3902  0.159556 -422.957488 -422.949484 -422.948539 -422.990962  30.035 -1818.644074 -1830.508386 -1841.176667 -1690.138388
39112    gdb_39113                C1C2COC12C1COC1       3.73848    1.164680    1.080270   3.0805   75.27 -0.2372  0.0697  0.3069  1175.9875  0.159678 -422.954547 -422.946606 -422.945662 -422.987751  29.916 -1816.798570 -1828.702416 -1839.371324 -1688.123457
39113    gdb_39114                C1C2OCC12C1CCC1       3.79571    1.055900    0.990190   1.9059   82.51 -0.2278  0.0730  0.3008  1288.0786  0.183410 -387.031467 -387.023339 -387.022394 -387.064734  31.705 -2001.399795 -2014.964029 -2026.818302 -1859.649277
39114    gdb_39115                C1C2OCC12C1CCO1       4.18421    1.112260    1.029560   2.6434   75.19 -0.2328  0.0624  0.2952  1203.4308  0.159599 -422.954825 -422.946864 -422.945920 -422.988138  29.955 -1816.973017 -1828.864313 -1839.533221 -1688.366303
39115    gdb_39116                C1C2OCC12C1COC1       3.79120    1.087890    1.018770   1.7306   74.65 -0.2365  0.0666  0.3031  1216.6269  0.159618 -422.948625 -422.940623 -422.939678 -422.982466  29.853 -1813.082461 -1824.948029 -1835.616310 -1684.807072
39116    gdb_39117                C1C2OCC12N1CCC1       3.90745    1.160980    1.025810   2.2771   79.68 -0.1968  0.0807  0.2775  1214.2663  0.171490 -403.067873 -403.059864 -403.058920 -403.100906  30.907 -1875.640716 -1888.390444 -1899.652348 -1740.120735
39117    gdb_39118              C1CC(C1)C12CCC1O2       3.85512    1.061000    1.004200   1.8120   82.79 -0.2422  0.0837  0.3260  1288.2396  0.183180 -387.044770 -387.036569 -387.035625 -387.078084  31.904 -2009.747547 -2023.265974 -2035.120874 -1868.026522
39118    gdb_39119              C1CC(O1)C12CCC1N2       3.71979    1.150730    1.071100   1.6308   79.17 -0.2444  0.0746  0.3189  1209.3894  0.172389 -403.086485 -403.078423 -403.077479 -403.119775  30.663 -1887.319914 -1900.036384 -1911.298288 -1751.961202
39119    gdb_39120              C1CC(O1)C12CCC1O2       3.81133    1.146750    1.070960   1.0178   75.54 -0.2465  0.0649  0.3114  1194.3975  0.159322 -422.966778 -422.958734 -422.957790 -423.000172  30.195 -1824.473632 -1836.312845 -1846.981753 -1695.917746
39120    gdb_39121              C1CC2(NC12)C1COC1       3.77639    1.089860    1.019400   1.8762   78.85 -0.2276  0.0713  0.2989  1238.4331  0.172233 -403.075991 -403.067850 -403.066906 -403.109812  30.723 -1880.734834 -1893.401731 -1904.663635 -1745.709330
39121    gdb_39122              C1CC2(OC12)C1COC1       3.84265    1.095630    1.032330   1.7956   74.91 -0.2494  0.0753  0.3246  1215.7387  0.159337 -422.961865 -422.953787 -422.952843 -422.995729  30.075 -1821.390681 -1833.208558 -1843.877466 -1693.129724
39122    gdb_39123                C1N2CCC12C1CCO1       3.40527    1.304100    1.157480   1.3813   78.23 -0.2324  0.0804  0.3128  1138.5606  0.172285 -403.081283 -403.073271 -403.072327 -403.114500  30.525 -1884.055612 -1896.803457 -1908.065361 -1748.651092
39123    gdb_39124              C1C2CCC3(CCC3)C12       3.11701    1.358610    1.218340   0.1338   88.41 -0.2563  0.0869  0.3432  1154.1101  0.208688 -351.150463 -351.142603 -351.141659 -351.182575  32.566 -2212.404089 -2227.914229 -2240.955121 -2056.813860
39124    gdb_39125              C1C2CCC3(CCO3)C12       3.29506    1.379210    1.236150   1.6866   81.41 -0.2340  0.0777  0.3117  1107.2650  0.184867 -387.077548 -387.069843 -387.068899 -387.109924  30.913 -2030.316037 -2044.145708 -2056.000608 -1888.006409
39125    gdb_39126              C1C2CCC3(COC3)C12       3.31779    1.320810    1.189900   2.0131   80.88 -0.2410  0.0757  0.3167  1124.5444  0.184893 -387.069649 -387.061890 -387.060946 -387.102437  30.724 -2025.359344 -2039.155129 -2051.010029 -1883.308249
39126    gdb_39127              C1C2CCC3(COC3)N12       3.35151    1.386390    1.236900   2.8476   77.48 -0.2374  0.0677  0.3050  1078.4462  0.173036 -403.108428 -403.100838 -403.099894 -403.140827  29.930 -1901.089344 -1914.101998 -1925.363902 -1765.171522
39127    gdb_39128              C1C2COC3(CCC3)C12       3.27210    1.412570    1.267100   1.3749   81.87 -0.2400  0.0859  0.3258  1093.6096  0.184490 -387.078408 -387.070784 -387.069840 -387.110343  31.099 -2030.855695 -2044.736194 -2056.591094 -1888.269335
39128    gdb_39129              C1C2COC3(COC3)C12       3.45352    1.381250    1.243280   2.6735   74.37 -0.2455  0.0755  0.3210  1062.7976  0.160689 -422.995057 -422.987572 -422.986628 -423.027294  29.291 -1842.218959 -1854.408949 -1865.077857 -1712.937045
39129    gdb_39130                C1C2N1CCC21CCC1       3.38639    1.329280    1.209470   1.5229   84.84 -0.2261  0.0792  0.3053  1135.8910  0.197086 -367.186627 -367.178924 -367.177980 -367.218615  31.620 -2086.493153 -2101.212631 -2113.660528 -1937.202487
39130    gdb_39131                C1C2N1CCC21CCO1       3.43474    1.384410    1.255840   2.7249   77.83 -0.2321  0.0769  0.3090  1078.8187  0.172939 -403.113383 -403.105762 -403.104818 -403.145742  30.137 -1904.198651 -1917.191852 -1928.453756 -1768.255729
39131    gdb_39132                C1C2N1CCC21COC1       3.46812    1.318990    1.199430   1.4778   77.29 -0.2355  0.0671  0.3026  1099.1955  0.173213 -403.104907 -403.097295 -403.096351 -403.137506  29.802 -1898.879885 -1911.878733 -1923.140637 -1763.087564
39132    gdb_39133              C1C2OCC3(CCC3)C12       3.26736    1.366030    1.229370   1.4538   81.07 -0.2262  0.0860  0.3122  1109.5942  0.184443 -387.065397 -387.057728 -387.056784 -387.097467  31.128 -2022.691175 -2036.543436 -2048.398336 -1880.189529
39133    gdb_39134              C1C2OCC3(CCO3)C12       3.44256    1.392300    1.253120   1.7866   74.09 -0.2295  0.0686  0.2981  1061.2379  0.160621 -422.990940 -422.983430 -422.982485 -423.023242  29.486 -1839.635505 -1851.809807 -1862.478087 -1710.394379
39134    gdb_39135              C1C2OCC3(COC3)C12       3.47234    1.330660    1.203640   1.3984   73.67 -0.2364  0.0685  0.3049  1079.3545  0.160635 -422.983612 -422.976069 -422.975125 -423.016191  29.287 -1835.037119 -1847.190713 -1857.859621 -1705.969813
39135    gdb_39136              C1CC2(C1)CCC1OC21       3.25338    1.368560    1.235410   1.7878   81.16 -0.2536  0.0889  0.3425  1109.5356  0.184446 -387.078159 -387.070457 -387.069513 -387.110281  31.074 -2030.699445 -2044.530999 -2056.385899 -1888.230429
39136    gdb_39137              C1CC2(C1)OCC1NC21       3.32402    1.423340    1.267310   2.6312   78.82 -0.2345  0.0736  0.3081  1073.9410  0.172978 -403.116968 -403.109427 -403.108483 -403.148944  30.334 -1906.448271 -1919.491673 -1930.753577 -1770.265012
39137    gdb_39138              C1CC2(C1)OCC1OC21       3.38223    1.427310    1.275140   2.0644   74.91 -0.2469  0.0864  0.3333  1053.7106  0.160170 -423.000550 -422.993084 -422.992140 -423.032529  29.578 -1845.665866 -1857.867779 -1868.536687 -1716.222055
39138    gdb_39139              C1CC2(CCC3NC23)O1       3.35782    1.394430    1.256720   1.0299   78.06 -0.2309  0.0751  0.3061  1079.3628  0.173297 -403.120438 -403.112790 -403.111845 -403.152871  30.253 -1908.625727 -1921.601985 -1932.863262 -1772.729240
39139    gdb_39140              C1CC2(CCC3OC23)O1       3.40869    1.398010    1.264460   0.8848   74.11 -0.2407  0.0723  0.3130  1059.1674  0.160476 -423.004215 -422.996646 -422.995701 -423.036613  29.505 -1847.965687 -1860.102966 -1870.771246 -1718.784802
39140    gdb_39141                C1OCC11CCC2NC12       3.36883    1.336130    1.203610   2.3220   77.60 -0.2380  0.0732  0.3112  1098.1606  0.173564 -403.112171 -403.104551 -403.103607 -403.144734  29.927 -1903.438110 -1916.431939 -1927.693843 -1767.623200
39141    gdb_39142                C1OCC11CCC2OC12       3.42853    1.338090    1.209980   2.1103   73.69 -0.2476  0.0723  0.3200  1078.3361  0.160712 -422.996171 -422.988619 -422.987674 -423.028738  29.194 -1842.918004 -1855.065951 -1865.734232 -1713.843168
39142    gdb_39143                C1OCC11NCC2OC12       3.48778    1.377640    1.233660   2.8313   70.88 -0.2253  0.0712  0.2965  1047.0227  0.148837 -439.034100 -439.026643 -439.025699 -439.066218  28.938 -1718.114622 -1729.433002 -1739.508914 -1595.135408
39143    gdb_39144                C1OCC11OCC2NC12       3.49351    1.397510    1.246660   3.4743   71.30 -0.2436  0.0666  0.3102  1041.3298  0.149200 -439.033540 -439.026163 -439.025219 -439.065699  28.527 -1717.763217 -1729.131797 -1739.207709 -1594.809731
39144    gdb_39145                C1OCC11OCC2OC12       3.55550    1.401010    1.254370   2.6911   67.43 -0.2516  0.0699  0.3215  1021.1642  0.136374 -458.916215 -458.908919 -458.907975 -458.948369  27.767 -1656.411662 -1666.942518 -1676.425434 -1540.192603
39145    gdb_39146               C1C2CCC3=C2C1CC3       2.77550    1.925030    1.315040   0.7757   88.08 -0.2050  0.0070  0.2120  1020.0508  0.186038 -349.930862 -349.923627 -349.922683 -349.962577  29.619 -2074.945105 -2089.070332 -2100.925232 -1932.476716
39146    gdb_39147               C1C2CCC3=C2C1OC3       2.91929    1.961880    1.360010   1.7026   80.67 -0.2156 -0.0120  0.2035   961.4967  0.162210 -385.849433 -385.842576 -385.841632 -385.880618  27.957 -1887.514442 -1900.099135 -1910.768043 -1757.828412
39147    gdb_39148               C1C2OCC3=C2C1OC3       3.05567    2.006040    1.405210   0.2381   73.42 -0.2286 -0.0321  0.1965   904.8127  0.138271 -421.766486 -421.759962 -421.759018 -421.797289  26.327 -1699.131220 -1710.147140 -1719.630056 -1582.320419
39148    gdb_39149               C1CC2=C3C1OC3CC2       2.78048    2.052930    1.385430   1.4007   80.31 -0.2222 -0.0181  0.2041   957.4207  0.162239 -385.848875 -385.841956 -385.841012 -385.880202  28.070 -1887.164292 -1899.710079 -1910.378987 -1757.567368
39149    gdb_39150               C1C2CC=C3COC1C23       2.93352    2.002190    1.456980   1.4091   79.59 -0.2365  0.0031  0.2396   928.8966  0.162828 -385.877653 -385.871153 -385.870209 -385.908200  27.494 -1905.222746 -1918.031459 -1928.700367 -1775.136365
39150    gdb_39151               C1C2CCC3=CCC1C23       2.79574    1.965340    1.415790   0.3888   86.88 -0.2240  0.0207  0.2447   982.1007  0.186917 -349.960753 -349.954007 -349.953063 -349.991519  28.970 -2093.701976 -2108.134056 -2119.988956 -1950.638082
39151    gdb_39152               C1C2COC3=NCC1C23       2.94439    2.093700    1.488020   3.6124   74.52 -0.2442  0.0062  0.2505   898.5740  0.151598 -401.937913 -401.931596 -401.930652 -401.968378  26.397 -1794.432267 -1806.466634 -1816.542546 -1670.671804
39152    gdb_39153               C1C2COC3=NCC1N23       3.03318    2.162290    1.506610   4.0087   70.78 -0.2321  0.0159  0.2481   872.7407  0.140394 -417.989239 -417.983065 -417.982121 -418.019656  25.292 -1678.035622 -1689.270543 -1698.753459 -1560.622413
39153    gdb_39154               C1C2OCC3=CCN1C23       3.02488    2.057240    1.491540   1.1968   75.67 -0.2215 -0.0052  0.2163   895.7926  0.151184 -401.908606 -401.902257 -401.901313 -401.939046  26.565 -1776.041860 -1788.056148 -1798.132060 -1652.265710
39154    gdb_39155               C1CC2=CCC3OC1C23       2.87005    2.062960    1.488080   1.3075   79.91 -0.2306  0.0102  0.2407   922.9008  0.162951 -385.883806 -385.877358 -385.876414 -385.914287  27.374 -1909.083808 -1921.925153 -1932.594061 -1778.956012
39155    gdb_39156               C1NC2=NCC3OC1C23       2.94098    2.173820    1.549020   3.6162   71.27 -0.2401 -0.0136  0.2265   864.1646  0.139886 -417.971608 -417.965424 -417.964480 -418.001945  25.790 -1666.972011 -1678.200657 -1687.683573 -1549.508601
39156    gdb_39157               C1OC2=NCC3OC1C23       3.01730    2.198240    1.556620   3.3530   67.58 -0.2491 -0.0081  0.2410   843.8313  0.127351 -437.855345 -437.849285 -437.848340 -437.885616  24.876 -1606.286871 -1616.704775 -1625.594067 -1495.519609
39157    gdb_39158               C1C2CCC3=CCCC123       2.95449    1.671470    1.245410   0.3119   89.01 -0.2096  0.0323  0.2420  1070.5819  0.185953 -349.971915 -349.964564 -349.963620 -350.003440  30.530 -2100.706232 -2114.758668 -2126.613568 -1958.118617
39158    gdb_39159               C1C2CCC3=CCOC123       3.01918    1.759810    1.292610   1.5169   82.40 -0.2046  0.0207  0.2253  1009.8087  0.161618 -385.887714 -385.880612 -385.879668 -385.919013  29.110 -1911.536114 -1923.967067 -1934.635975 -1781.921620
39159    gdb_39160               C1C2COC3=NCCC123       3.08778    1.797930    1.312200   3.8506   76.81 -0.2379  0.0274  0.2653   980.0937  0.151172 -401.957785 -401.950943 -401.949999 -401.988862  27.659 -1806.902125 -1818.607051 -1828.682963 -1683.525698
39160    gdb_39161               C1C2OCC3=CCCC123       3.09979    1.684190    1.255160   1.4041   81.55 -0.2128  0.0186  0.2314  1024.9797  0.161674 -385.882834 -385.875685 -385.874741 -385.914236  29.103 -1908.473870 -1920.875330 -1931.544238 -1778.924009
39161    gdb_39162               C1C2OCC3=CCOC123       3.17663    1.770310    1.299160   1.7197   74.92 -0.2088  0.0054  0.2142   966.2838  0.137237 -421.796004 -421.789079 -421.788135 -421.827244  27.723 -1717.654030 -1728.418320 -1737.901236 -1601.117451
39162    gdb_39163               C1CC23NC2CCC3=C1       3.03344    1.679040    1.246690   1.6244   85.45 -0.2168  0.0224  0.2392  1049.7437  0.174663 -366.016964 -366.009720 -366.008776 -366.048535  29.659 -1980.370713 -1993.601113 -2004.863017 -1844.189338
39163    gdb_39164               C1CC23NC2CNC3=N1       3.14698    1.776890    1.299570   2.4336   77.47 -0.2227  0.0275  0.2502   981.8336  0.152406 -398.126887 -398.119982 -398.119038 -398.157997  27.996 -1752.140042 -1763.804807 -1773.880719 -1628.424133
39164    gdb_39165               C1CC23NC2COC3=N1       3.16360    1.810300    1.316480   2.6704   73.35 -0.2466  0.0148  0.2614   958.4310  0.139853 -417.999810 -417.993106 -417.992162 -418.030832  26.783 -1684.669020 -1695.571361 -1705.054277 -1567.635454
39165    gdb_39166               C1CC23OC2CCC3=C1       3.10426    1.688640    1.251240   1.8455   81.51 -0.2286  0.0185  0.2471  1031.9918  0.161703 -385.901139 -385.893918 -385.892974 -385.932805  29.100 -1919.960422 -1932.316702 -1942.985610 -1790.576224
39166    gdb_39167               C1CC23OC2CNC3=N1       3.20934    1.788810    1.296790   2.9057   74.02 -0.2196  0.0226  0.2422   967.2338  0.139011 -418.006427 -417.999444 -417.998500 -418.037688  27.759 -1688.821247 -1699.548513 -1709.031429 -1571.937655
39167    gdb_39168               C1CC23OC2COC3=N1       3.22272    1.824460    1.315630   3.5378   69.70 -0.2482  0.0079  0.2561   943.1421  0.126717 -437.878924 -437.872249 -437.871305 -437.909971  26.313 -1621.082905 -1631.114892 -1640.004812 -1510.802591
39168    gdb_39169              C1C2C3OC4CCN2C134       4.31220    1.075460    0.906330   2.2891   80.28 -0.2018 -0.0329  0.1689  1265.5837  0.148155 -401.932810 -401.924899 -401.923955 -401.965760  29.814 -1791.230088 -1802.264206 -1812.340118 -1669.028985
39169    gdb_39170              C1C2C3OC4COC2C134       3.31675    1.596020    1.177770   1.0674   74.78 -0.2110  0.0273  0.2383  1023.7071  0.138639 -421.836681 -421.829656 -421.828712 -421.868320  27.486 -1743.179214 -1753.880752 -1763.363668 -1626.893011
39170    gdb_39171              C1C2CCC3C4CC23C14       2.71211    2.099770    1.544330   0.4789   88.08 -0.2284  0.0793  0.3077   941.3837  0.185464 -349.794494 -349.788028 -349.787084 -349.824680  29.183 -1989.372957 -2003.980739 -2015.835639 -1845.945108
39171    gdb_39172              C1C2CCC3C4CC23N14       2.71512    1.603130    1.080410   2.4435   85.24 -0.2408  0.0089  0.2497  1136.2273  0.173612 -366.008005 -366.000226 -365.999282 -366.040648  30.473 -1974.748860 -1987.643543 -1998.905447 -1839.240174
39172    gdb_39173              C1C2CCC3C4OC23C14       2.20864    1.766410    1.586010   2.6429   79.94 -0.2312 -0.0151  0.2161   985.7852  0.161578 -385.905994 -385.898503 -385.897559 -385.937767  29.877 -1923.006978 -1935.193830 -1945.862738 -1793.689923
39173    gdb_39174              C1C2CCC3N4CC23C14       2.75021    2.123140    1.542130   2.3075   84.59 -0.2002  0.0408  0.2410   922.2428  0.173141 -365.808884 -365.802343 -365.801399 -365.839138  29.036 -1849.798641 -1863.470179 -1874.732083 -1712.790836
39174    gdb_39175              C1C2COC3C4CC23C14       2.33298    1.735320    1.570370   1.1822   83.14 -0.2120  0.0182  0.2302   988.6230  0.160991 -385.869495 -385.861880 -385.860936 -385.901571  30.255 -1900.103527 -1912.212568 -1922.881476 -1770.976608
39175    gdb_39176              C1C2COC3C4CC23N14       2.62475    1.821230    1.289740   2.7190   77.53 -0.2305  0.0042  0.2346  1004.0318  0.149810 -401.926136 -401.918735 -401.917790 -401.957980  28.865 -1787.042093 -1798.396241 -1808.471525 -1664.146965
39176    gdb_39177              C1C2COC3C4OC23C14       2.53284    1.721700    1.495900   2.0705   73.28 -0.2180 -0.0193  0.1987   951.2324  0.137563 -421.827202 -421.819881 -421.818937 -421.859078  28.404 -1737.231056 -1747.746852 -1757.229768 -1621.093573
39177    gdb_39178              C1C2N3CC22C3CCN12       3.45935    1.512950    1.096870   1.7889   83.53 -0.1852  0.0035  0.1887  1099.7980  0.162576 -382.083143 -382.075732 -382.074788 -382.115138  28.993 -1873.294460 -1885.530886 -1896.199794 -1743.756522
39178    gdb_39179              C1C2OCC3C4CC23C14       2.27262    1.795530    1.616290   1.1737   83.02 -0.2414  0.0029  0.2443   976.7456  0.160728 -385.863307 -385.855798 -385.854854 -385.894927  30.353 -1896.220501 -1908.396059 -1919.064967 -1766.807438
39179    gdb_39180              C1C2OCC3C4CC23N14       2.77920    1.705660    1.118250   2.6466   78.73 -0.2382 -0.0042  0.2340  1074.1185  0.149327 -401.922418 -401.914901 -401.913957 -401.954640  28.998 -1784.709015 -1795.990371 -1806.066283 -1662.051085
39180    gdb_39181              C1C2OCC3C4OC23C14       2.84881    1.779760    1.147870   1.1408   77.58 -0.2145  0.0084  0.2230  1036.1995  0.137632 -421.795943 -421.788774 -421.787830 -421.827529  28.139 -1717.615752 -1728.226929 -1737.709845 -1601.296291
39181    gdb_39182              C1C2OCC3N4CC23C14       2.81994    1.697030    1.141460   1.3453   80.23 -0.2253 -0.0094  0.2159  1062.2184  0.149023 -401.913443 -401.905879 -401.904935 -401.946097  29.018 -1779.077121 -1790.328985 -1800.404897 -1656.690276
39182    gdb_39183              C1CC2C3NC22C1OC32       2.86151    1.650000    1.098930   2.1722   81.58 -0.1700  0.0223  0.1923  1077.6070  0.150213 -401.921962 -401.914434 -401.913490 -401.953724  30.014 -1784.422870 -1795.697325 -1805.773237 -1661.476287
39183    gdb_39184              C1CC2C3OC22C1NC32       2.27907    1.755390    1.562720   1.5849   76.93 -0.2371 -0.0162  0.2209   971.8479  0.150071 -401.943567 -401.936157 -401.935213 -401.975390  29.245 -1797.980202 -1809.328703 -1819.404615 -1675.071897
39184    gdb_39185              C1CC2C3OC22C1OC32       2.26484    1.805810    1.615550   1.9451   72.99 -0.2446 -0.0270  0.2177   943.4892  0.137269 -421.828121 -421.820854 -421.819910 -421.859807  28.410 -1737.807737 -1748.357418 -1757.840334 -1621.551027
39185    gdb_39186              C1OC2C3NC22C1NC32       3.01135    1.674020    1.127450   1.8271   78.47 -0.1649  0.0302  0.1952  1038.3082  0.139047 -417.960834 -417.953477 -417.952532 -417.992436  29.169 -1660.211229 -1670.703807 -1680.186095 -1543.541618
39186    gdb_39187              C1OC2C3NC22C1OC32       3.00893    1.704670    1.141520   2.4642   73.41 -0.1719  0.0266  0.1985  1011.5220  0.126291 -437.835653 -437.828390 -437.827446 -437.867197  28.525 -1593.929963 -1603.592974 -1612.482894 -1483.961521
39187    gdb_39188              C1OC2C3OC22C1NC32       2.43637    1.755450    1.571700   2.0079   70.49 -0.2269 -0.0192  0.2077   927.4272  0.126076 -437.865297 -437.858070 -437.857126 -437.897178  27.762 -1612.531840 -1622.217442 -1631.107362 -1502.774868
39188    gdb_39189              C1OC2C3OC22C1OC32       2.43074    1.800110    1.619710   1.5471   66.65 -0.2348 -0.0301  0.2047   900.3277  0.113268 -457.749450 -457.742388 -457.741444 -457.781106  26.942 -1552.107743 -1561.008331 -1569.305255 -1448.947146
39189    gdb_39190               C1C2CCC3C=CC1C23       2.46107    2.196150    1.514580   0.2069   85.34 -0.2326  0.0255  0.2581   952.9566  0.187363 -349.974393 -349.967774 -349.966830 -350.005049  28.579 -2102.261199 -2116.772972 -2128.627872 -1959.128279
39190    gdb_39191               C1C2COC3C=CC1C23       2.54524    2.262640    1.555610   1.6318   77.88 -0.2422  0.0134  0.2556   901.7931  0.163644 -385.895623 -385.889267 -385.888323 -385.926137  26.913 -1916.499082 -1929.398157 -1940.067065 -1786.391994
39191    gdb_39192               C1C2OCC3C=CC1C23       2.52532    2.301220    1.563160   1.3806   78.77 -0.2380  0.0201  0.2581   901.1916  0.163263 -385.897226 -385.890824 -385.889880 -385.927777  27.025 -1917.504979 -1930.375189 -1941.044097 -1787.421108
39192    gdb_39193               C1C2OCC3N=CN1C23       2.59999    2.473020    1.648680   1.9677   71.03 -0.2298  0.0076  0.2373   837.5330  0.140421 -417.996731 -417.990646 -417.989701 -418.027050  25.006 -1682.736920 -1694.027689 -1703.509977 -1565.262215
39193    gdb_39194               C1CC2C=CC3OC1C23       2.52690    2.263720    1.554210   1.8567   77.64 -0.2361  0.0080  0.2441   905.4797  0.163491 -385.898715 -385.892322 -385.891378 -385.929313  27.008 -1918.439340 -1931.315197 -1941.984105 -1788.384962
39194    gdb_39195               C1OC2C=CC3OC1C23       2.61641    2.335110    1.597140   1.4435   70.48 -0.2464 -0.0048  0.2416   855.1659  0.139483 -421.818007 -421.811805 -421.810861 -421.848611  25.456 -1731.461111 -1742.679089 -1752.162005 -1614.525436
39195    gdb_39196               C1C2CCC3C=CC2C13       2.53126    2.098840    1.807360   0.1635   84.70 -0.2261  0.0192  0.2452   903.2085  0.187960 -349.962281 -349.955979 -349.955035 -349.992336  28.303 -2094.660810 -2109.371504 -2121.226404 -1951.150757
39196    gdb_39197               C1C2COC3C=CC2C13       2.64112    2.185080    1.866180   1.3692   77.72 -0.2400  0.0053  0.2453   851.2036  0.163920 -385.882347 -385.876306 -385.875362 -385.912234  26.753 -1908.168273 -1921.265013 -1931.933921 -1777.667736
39197    gdb_39198               C1C2OCC3C=CC2C13       2.65441    2.154030    1.864170   1.2269   77.83 -0.2197  0.0155  0.2351   854.6673  0.163744 -385.878511 -385.872442 -385.871498 -385.908426  26.854 -1905.761148 -1918.840318 -1929.509226 -1775.278182
39198    gdb_39199               C1C2OCC3C=CC2N13       2.71179    2.211960    1.918780   0.2287   74.32 -0.2042  0.0076  0.2118   825.4912  0.151844 -401.907673 -401.901714 -401.900770 -401.937516  26.098 -1775.456394 -1787.715410 -1797.791322 -1651.305621
39199    gdb_39200               C1CC2C=CC3C1OC23       2.61593    2.147980    1.841420   1.5934   77.09 -0.2292  0.0084  0.2376   859.3777  0.163813 -385.886635 -385.880515 -385.879570 -385.916630  26.914 -1910.859031 -1923.906198 -1934.574479 -1780.426266
39200    gdb_39201               C1OC2C=CC3C1OC23       2.71844    2.233580    1.884900   2.3565   70.25 -0.2327 -0.0065  0.2262   812.0611  0.139697 -421.800209 -421.794347 -421.793403 -421.830050  25.322 -1720.292706 -1731.724037 -1741.206953 -1602.878242
39201    gdb_39202               C1C2CCC3C=CCC123       2.77594    1.775030    1.279340   0.1491   86.62 -0.2334  0.0304  0.2638  1045.9161  0.185970 -349.969590 -349.962355 -349.961410 -350.001085  30.152 -2099.247273 -2113.372501 -2125.226773 -1956.640833
39202    gdb_39203               C1C2CCC3N=COC123       2.87902    1.907220    1.348660   1.6894   74.86 -0.2364  0.0219  0.2583   958.2254  0.150852 -401.959907 -401.953139 -401.952195 -401.991028  27.511 -1808.233699 -1819.985060 -1830.060973 -1684.884883
39203    gdb_39204               C1C2COC3C=CCC123       2.78767    1.909040    1.393800   1.7187   79.27 -0.2429  0.0172  0.2601   965.7182  0.162173 -385.893117 -385.886217 -385.885273 -385.924137  28.514 -1914.926545 -1927.484255 -1938.153163 -1785.136976
39204    gdb_39205               C1C2OCC3C=CCC123       2.90443    1.808120    1.307840   1.5920   79.39 -0.2330  0.0205  0.2535   992.7415  0.161848 -385.886969 -385.879974 -385.879030 -385.918243  28.657 -1911.068619 -1923.566716 -1934.235624 -1781.438438
39205    gdb_39206               C1C2OCC3N=COC123       3.02042    1.941600    1.379690   1.1214   67.83 -0.2417  0.0111  0.2527   906.4354  0.126677 -437.874214 -437.867692 -437.866748 -437.905109  26.003 -1618.127338 -1628.255333 -1637.145253 -1507.751642
39206    gdb_39207               C1CC2C=CCC22OC12       2.89616    1.793490    1.287770   1.7625   79.11 -0.2442  0.0202  0.2645  1005.9655  0.161721 -385.897406 -385.890354 -385.889409 -385.928882  28.776 -1917.617931 -1930.080260 -1940.748540 -1788.114506
39207    gdb_39208               C1OC2C=CCC22NC12       2.85309    1.909700    1.377110   2.9351   75.89 -0.2376  0.0133  0.2509   951.7452  0.150581 -401.931803 -401.924951 -401.924007 -401.962960  27.814 -1790.598187 -1802.296837 -1812.372749 -1667.271960
39208    gdb_39209               C1OC2C=CCC22OC12       2.91462    1.908660    1.374990   2.2592   71.97 -0.2488  0.0076  0.2564   936.1955  0.137716 -421.814935 -421.808146 -421.807202 -421.846143  27.142 -1729.533403 -1740.383034 -1749.865950 -1612.976744
39209    gdb_39210              C1C2C3CC(CCN12)O3       2.64636    1.895550    1.436570   2.2635   77.53 -0.2222  0.0794  0.3015   971.1141  0.174528 -403.103016 -403.096134 -403.095190 -403.133852  29.016 -1897.693265 -1911.150196 -1922.412100 -1760.794647
39210    gdb_39211                C1C2CC1C1NC1CO2       2.48063    2.002040    1.509920   2.4522   77.72 -0.2355  0.0654  0.3009   952.9848  0.174639 -403.102586 -403.095653 -403.094709 -403.133486  29.243 -1897.423436 -1910.848364 -1922.110268 -1760.564978
39211    gdb_39212                C1C2CC1C1OC1CC2       2.41741    1.943110    1.467860   1.7412   80.22 -0.2540  0.0746  0.3286   987.9703  0.186266 -387.070495 -387.063381 -387.062437 -387.101619  29.877 -2025.890216 -2040.090745 -2051.945645 -1882.794946
39212    gdb_39213                C1C2CC1C1OC1CO2       2.49773    2.029480    1.524430   2.3771   73.79 -0.2420  0.0717  0.3138   931.4556  0.161800 -422.986686 -422.979806 -422.978862 -423.017615  28.521 -1836.966082 -1849.535714 -1860.204622 -1706.863386
39213    gdb_39214              C1C2CCC3CC(C3)C12       2.45323    1.826670    1.359850   0.1274   87.75 -0.2524  0.0816  0.3340  1056.0608  0.210405 -351.142790 -351.135509 -351.134565 -351.173907  31.450 -2207.589212 -2223.462680 -2236.503572 -2051.374612
39214    gdb_39215              C1C2CCC3CC(O3)C12       2.55739    1.910520    1.408350   1.5517   80.62 -0.2437  0.0782  0.3219   999.6457  0.186386 -387.073379 -387.066281 -387.065337 -387.104478  29.919 -2027.699952 -2041.910521 -2053.765421 -1884.588995
39215    gdb_39216                C1C2CCC3NC3C1O2       2.48650    1.989960    1.511790   1.4556   76.76 -0.2362  0.0659  0.3022   954.5455  0.175178 -403.112990 -403.106089 -403.105145 -403.143919  29.018 -1903.952040 -1917.397048 -1928.658952 -1767.111780
39216    gdb_39217                C1C2CCC3OC3C1O2       2.50591    2.021810    1.531330   0.3334   72.86 -0.2427  0.0580  0.3007   931.4944  0.162291 -422.996939 -422.990084 -422.989140 -423.027895  28.326 -1843.399931 -1855.985252 -1866.654160 -1713.314178
39217    gdb_39218              C1C2COC3CC(C3)C12       2.55258    1.895310    1.417110   1.3097   80.78 -0.2360  0.0791  0.3151   995.3825  0.186253 -387.061232 -387.054214 -387.053270 -387.092138  30.036 -2020.077600 -2034.338370 -2046.193270 -1876.845534
39218    gdb_39219              C1C2COC3CC(C3)N12       2.60835    1.957310    1.460920   1.3807   77.96 -0.2228  0.0823  0.3052   959.7473  0.174181 -403.095949 -403.089073 -403.088128 -403.126712  29.269 -1893.258659 -1906.719354 -1917.980631 -1756.314232
39219    gdb_39220              C1C2OCC3CC(C3)C12       2.59075    1.901050    1.432130   1.2169   81.22 -0.2421  0.0817  0.3238   990.1807  0.185943 -387.063251 -387.056216 -387.055271 -387.094173  29.998 -2021.344541 -2035.594643 -2047.448915 -1878.122514
39220    gdb_39221              C1C2OCC3CC(O3)C12       2.65700    1.987260    1.471020   2.3876   74.17 -0.2444  0.0707  0.3151   941.5321  0.161826 -422.986588 -422.979701 -422.978757 -423.017559  28.483 -1836.904586 -1849.469826 -1860.138734 -1706.828245
39221    gdb_39222               C1C2CCC3CC12C=C3       2.44231    2.133730    1.535170   0.2792   85.79 -0.2049  0.0209  0.2257   955.1630  0.186753 -349.937924 -349.931138 -349.930194 -349.968405  29.944 -2079.376573 -2093.783552 -2105.638452 -1936.133839
39222    gdb_39223               C1C2CCC3NC13C=C2       2.45775    2.169290    1.550830   1.4717   81.94 -0.2048  0.0142  0.2191   930.2428  0.175226 -365.974694 -365.968050 -365.967106 -366.005078  29.216 -1953.845908 -1967.452813 -1978.714717 -1816.919679
39223    gdb_39224               C1C2CCC3OC12C=C3       2.54102    2.233030    1.576320   1.4523   78.54 -0.2096  0.0103  0.2200   907.1597  0.162221 -385.863915 -385.857302 -385.856357 -385.894321  28.682 -1896.602027 -1909.339832 -1920.008113 -1766.427167
39224    gdb_39225               C1C2CCC3OC13C=C2       2.46141    2.195900    1.557900   2.1438   77.54 -0.2222  0.0082  0.2303   911.6772  0.162368 -385.853762 -385.847207 -385.846262 -385.884116  28.549 -1890.230928 -1903.005129 -1913.673409 -1760.023438
39225    gdb_39226               C1C2COC3CC12C=C3       2.54179    2.195950    1.593270   1.4642   78.58 -0.2184  0.0060  0.2244   901.3411  0.162720 -385.851440 -385.844931 -385.843987 -385.881714  28.430 -1888.773852 -1901.576918 -1912.245826 -1758.516161
39226    gdb_39227               C1C2COC3OC12C=C3       2.65559    2.300140    1.641170   1.6920   71.21 -0.2272 -0.0035  0.2238   853.0426  0.138198 -421.782579 -421.776249 -421.775305 -421.812770  27.131 -1709.229722 -1720.367379 -1729.850295 -1592.034886
39227    gdb_39228               C1C2OCC3CC12C=C3       2.53413    2.224950    1.592550   1.1366   78.53 -0.2077  0.0118  0.2195   899.2946  0.162584 -385.851673 -385.845156 -385.844212 -385.881979  28.360 -1888.920062 -1901.718108 -1912.387016 -1758.682451
39228    gdb_39229               C1C2OCC3NC13C=C2       2.55558    2.234760    1.610520   1.5757   74.84 -0.2172 -0.0006  0.2166   876.7312  0.151094 -401.886533 -401.880152 -401.879208 -401.916720  27.744 -1762.190854 -1774.185061 -1784.260973 -1638.255944
39229    gdb_39230               C1C2OCC3OC12C=C3       2.63595    2.303140    1.633760   2.0197   71.47 -0.2143  0.0003  0.2146   855.5010  0.137893 -421.770948 -421.764575 -421.763631 -421.801222  27.119 -1701.931165 -1713.041839 -1722.524755 -1584.788412
39230    gdb_39231               C1C2OCC3OC13C=C2       2.55582    2.263640    1.617690   0.9640   70.55 -0.2353 -0.0075  0.2278   858.6744  0.138190 -421.764194 -421.757910 -421.756965 -421.794340  27.070 -1697.692969 -1708.859492 -1718.341780 -1580.469895
39231    gdb_39232                C1C2CC3NC3COC12       2.89322    1.596640    1.184470   1.6787   77.50 -0.2286  0.0718  0.3005  1070.9196  0.174068 -403.098475 -403.091083 -403.090139 -403.130098  30.374 -1894.843747 -1907.980648 -1919.242552 -1758.438978
39232    gdb_39233                C1C2CC3OC3COC12       2.90487    1.607620    1.191550   1.6064   73.39 -0.2362  0.0697  0.3059  1048.6672  0.161202 -422.980143 -422.972824 -422.971879 -423.011763  29.671 -1832.860290 -1845.154446 -1855.822727 -1703.191203
39233    gdb_39234                C1C2CCC3CC3CC12       2.75768    1.516470    1.133400   0.2185   88.30 -0.2544  0.0825  0.3369  1160.9270  0.209650 -351.142847 -351.135117 -351.134173 -351.174597  32.573 -2207.624980 -2223.216696 -2236.257588 -2051.807593
39234    gdb_39235                C1C2CCC3CC3OC12       2.84009    1.634010    1.207360   1.2639   81.77 -0.2359  0.0822  0.3181  1082.8343  0.185005 -387.063813 -387.056328 -387.055384 -387.095329  31.199 -2021.697201 -2035.664924 -2047.519824 -1878.847915
39235    gdb_39236                C1C2CCC3NC3CN12       2.86287    1.590850    1.178530   0.9225   81.88 -0.2206  0.0717  0.2923  1092.3880  0.186647 -383.223013 -383.215617 -383.214673 -383.254529  30.674 -1960.721524 -1974.744468 -1986.599368 -1817.512048
39236    gdb_39237                C1C2CCC3OC3CC12       2.79904    1.556850    1.157240   1.8119   81.04 -0.2502  0.0820  0.3323  1108.3765  0.185496 -387.072390 -387.064860 -387.063916 -387.104129  30.984 -2027.079346 -2041.018831 -2052.873731 -1884.369994
39237    gdb_39238                C1C2CCC3OC3CN12       2.88313    1.604380    1.188250   1.3377   77.96 -0.2283  0.0787  0.3071  1069.3192  0.173740 -403.106504 -403.099170 -403.098226 -403.138035  29.975 -1899.882016 -1913.055313 -1924.317217 -1763.419517
39238    gdb_39239                C1C2CN3CC3COC12       2.96200    1.624070    1.206640   1.2371   78.18 -0.2296  0.0822  0.3118  1058.6404  0.173712 -403.091839 -403.084535 -403.083591 -403.123286  30.117 -1890.679597 -1903.871719 -1915.133623 -1754.164386
39239    gdb_39240                C1C2COC3CC3CC12       2.92208    1.587530    1.190270   1.2538   81.66 -0.2350  0.0794  0.3144  1091.3951  0.185412 -387.061880 -387.054397 -387.053453 -387.093511  31.015 -2020.484226 -2034.453204 -2046.308104 -1877.707103
39240    gdb_39241                C1C2COC3CC3OC12       2.96141    1.694660    1.249910   0.8828   74.60 -0.2259  0.0765  0.3024  1022.5894  0.160824 -422.975996 -422.968742 -422.967798 -423.007373  29.790 -1830.258010 -1842.592955 -1853.261863 -1700.436438
39241    gdb_39242                C1CC2OC2CC2OC12       2.82058    1.595010    1.176070   2.3340   73.43 -0.2569  0.0752  0.3321  1057.6826  0.161277 -422.997333 -422.990003 -422.989059 -423.029050  29.456 -1843.647170 -1855.934424 -1866.603332 -1714.038951
39242    gdb_39243               C1C2CCC3CC=C1C23       2.57166    2.094340    1.479120   0.5763   86.75 -0.2190  0.0138  0.2328   965.0028  0.186821 -349.949120 -349.942328 -349.941384 -349.979982  29.037 -2086.402164 -2100.805378 -2112.660278 -1943.398511
39243    gdb_39244               C1C2COC3CC=C1C23       2.57097    2.256440    1.562760   1.2821   80.02 -0.2271  0.0084  0.2355   901.9465  0.162832 -385.872172 -385.865657 -385.864713 -385.902799  27.385 -1901.783369 -1914.582670 -1925.251578 -1771.747189
39244    gdb_39245               C1C2OCC3CC=C1C23       2.58904    2.244900    1.559580   1.1121   80.13 -0.2249  0.0094  0.2342   904.3839  0.162622 -385.871127 -385.864567 -385.863623 -385.901814  27.464 -1901.127622 -1913.898685 -1924.567593 -1771.129092
39245    gdb_39246               C1CC2CN=C3OC1C23       2.73584    2.195900    1.578930   3.8012   73.71 -0.2393  0.0037  0.2430   879.7478  0.151505 -401.932719 -401.926377 -401.925433 -401.963217  26.555 -1791.172985 -1803.191665 -1813.267577 -1667.433230
39246    gdb_39247               C1OC2CN=C3NC1C23       2.74235    2.301320    1.606740   3.9342   72.10 -0.2387 -0.0122  0.2265   851.2686  0.138951 -417.962960 -417.956576 -417.955632 -417.993536  26.337 -1661.545313 -1672.648457 -1682.131373 -1544.231878
39247    gdb_39248               C1OC2CN=C3OC1C23       2.78803    2.329550    1.640480   3.8536   67.42 -0.2435 -0.0053  0.2382   826.8154  0.127017 -437.849079 -437.842950 -437.842006 -437.879428  25.080 -1602.354899 -1612.729505 -1621.619425 -1491.636584
39248    gdb_39249               C1C2CCC3CC=CC123       2.79826    1.756020    1.277990   0.1814   88.06 -0.2138  0.0288  0.2425  1048.6709  0.186110 -349.971032 -349.963850 -349.962906 -350.002342  30.167 -2100.152141 -2114.310627 -2126.165527 -1957.429612
39249    gdb_39250               C1C2CCC3OC=NC123       2.89967    1.891860    1.349680   1.6418   75.52 -0.2276  0.0204  0.2480   957.9882  0.151008 -401.964263 -401.957543 -401.956598 -401.995274  27.453 -1810.967129 -1822.748610 -1832.823895 -1687.549286
39250    gdb_39251               C1C2COC3CC=CC123       2.83483    1.872920    1.363620   1.4654   80.54 -0.2226  0.0165  0.2391   975.7524  0.162015 -385.893027 -385.886034 -385.885089 -385.924251  28.683 -1914.870069 -1927.369421 -1938.037701 -1785.208512
39251    gdb_39252               C1C2COC3OC=NC123       2.92380    2.014670    1.447680   1.2189   68.33 -0.2414  0.0100  0.2515   890.1394  0.127139 -437.889720 -437.883218 -437.882274 -437.920600  25.845 -1627.857492 -1637.998038 -1646.887958 -1517.472384
39252    gdb_39253               C1C2OCC3CC=CC123       2.93148    1.784370    1.301850   1.4565   80.59 -0.2209  0.0205  0.2414   997.2902  0.162001 -385.887987 -385.881035 -385.880090 -385.919141  28.666 -1911.707424 -1924.232503 -1934.900784 -1782.001941
39253    gdb_39254               C1C2OCC3OC=NC123       3.04230    1.926420    1.380280   1.0448   68.37 -0.2359  0.0102  0.2461   906.4676  0.126789 -437.878049 -437.871568 -437.870623 -437.908870  25.949 -1620.533835 -1630.687558 -1639.576851 -1510.111704
39254    gdb_39255               C1CC2CC=CC22NC12       2.86547    1.767270    1.276290   1.4244   84.74 -0.2123  0.0178  0.2301  1028.4850  0.174713 -366.013681 -366.006619 -366.005675 -366.044953  29.416 -1978.310601 -1991.655208 -2002.917112 -1841.941600
39255    gdb_39256               C1CC2CC=CC22OC12       2.92998    1.769720    1.274230   1.9936   80.21 -0.2325  0.0100  0.2425  1012.2949  0.161947 -385.898614 -385.891626 -385.890682 -385.929906  28.714 -1918.375962 -1930.878451 -1941.547359 -1788.757075
39256    gdb_39257               C1OC2CC=CC22NC12       2.91252    1.865700    1.323730   2.3092   77.73 -0.2215  0.0088  0.2303   969.9069  0.150479 -401.932861 -401.925955 -401.925011 -401.964209  27.912 -1791.262091 -1802.926856 -1813.002768 -1668.055719
39257    gdb_39258               C1OC2CC=CC22OC12       2.97601    1.867190    1.325200   1.8359   73.28 -0.2394 -0.0002  0.2391   952.6188  0.137618 -421.815863 -421.808990 -421.808045 -421.847439  27.231 -1730.115732 -1740.912651 -1750.394940 -1613.789996
39258    gdb_39259                C1C2CCC3CC12CO3       2.37094    2.125160    1.506930   1.5396   80.97 -0.2381  0.0847  0.3228   962.7073  0.186750 -387.080225 -387.073361 -387.072417 -387.110921  29.710 -2031.995879 -2046.353285 -2058.208185 -1888.632035
39259    gdb_39260                C1C2CCC3CCC12C3       2.27172    2.086680    1.459750   0.1821   87.80 -0.2440  0.0812  0.3253  1015.4873  0.210753 -351.160138 -351.152983 -351.152039 -351.191120  31.237 -2218.475238 -2234.427772 -2247.468664 -2062.175924
39260    gdb_39261                C1C2CCC3CCC12O3       2.37209    2.166820    1.490450   1.3535   80.68 -0.2299  0.0774  0.3074   969.1658  0.186454 -387.089487 -387.082481 -387.081537 -387.120496  29.916 -2037.807867 -2052.076167 -2063.931067 -1894.640434
39261    gdb_39262                C1C2CCC3COC12C3       2.30573    2.193560    1.507160   1.5621   80.65 -0.2216  0.0828  0.3044   962.4636  0.186441 -387.075992 -387.069089 -387.068145 -387.106736  29.878 -2029.339633 -2043.672566 -2055.527466 -1886.005910
39262    gdb_39263                C1C2CCC3OCC12O3       2.47912    2.209110    1.539850   1.5156   73.74 -0.2424  0.0791  0.3214   916.5152  0.162469 -423.012688 -423.005990 -423.005046 -423.043361  28.308 -1853.282571 -1865.966410 -1876.635318 -1723.019232
39263    gdb_39264                C1C2COC3CC12CO3       2.46971    2.193800    1.561790   2.7025   73.66 -0.2527  0.0838  0.3365   908.1304  0.163031 -423.003765 -422.997222 -422.996278 -423.034222  28.042 -1847.683308 -1860.464411 -1871.133319 -1717.284428
39264    gdb_39265                C1C2COC3CCC12C3       2.36233    2.148080    1.516240   1.3746   80.90 -0.2347  0.0833  0.3181   959.0334  0.186692 -387.078605 -387.071732 -387.070788 -387.109316  29.776 -2030.979314 -2045.331073 -2057.185973 -1887.624883
39265    gdb_39266                C1C2COC3CCC12O3       2.46404    2.244130    1.552660   1.6508   73.61 -0.2402  0.0802  0.3204   912.2535  0.162425 -423.013132 -423.006410 -423.005466 -423.043853  28.399 -1853.561185 -1866.229964 -1876.898872 -1723.327967
39266    gdb_39267                C1C2COC3COC12C3       2.40745    2.247440    1.564300   1.0768   73.75 -0.2317  0.0853  0.3170   907.3732  0.162314 -422.992654 -422.986021 -422.985077 -423.023171  28.446 -1840.711055 -1853.435683 -1864.104591 -1710.349826
39267    gdb_39268                C1C2NCC3OCC12O3       2.54287    2.239630    1.573120   1.1629   70.09 -0.2151  0.0797  0.2948   885.8137  0.151181 -439.047256 -439.040685 -439.039740 -439.077810  27.667 -1726.370130 -1738.244483 -1748.319768 -1602.409492
39268    gdb_39269                C1C2OCC3CC12CO3       2.47155    2.200470    1.566250   1.0906   73.92 -0.2367  0.0872  0.3240   905.9425  0.162571 -422.995506 -422.988909 -422.987965 -423.026008  28.145 -1842.500711 -1855.247929 -1865.916837 -1712.130069
39269    gdb_39270                C1C2OCC3CCC12C3       2.36792    2.159100    1.516850   1.3619   80.85 -0.2376  0.0813  0.3189   957.9014  0.186560 -387.077167 -387.070286 -387.069342 -387.107919  29.670 -2030.076956 -2044.423694 -2056.278595 -1886.748253
39270    gdb_39271                C1C2OCC3CCC12O3       2.47243    2.223220    1.549240   2.0453   73.97 -0.2334  0.0720  0.3054   914.6300  0.162159 -423.000621 -422.993879 -422.992935 -423.031405  28.335 -1845.710419 -1858.366648 -1869.035556 -1715.516735
39271    gdb_39272                C1C2OCC3COC12C3       2.38665    2.281450    1.563370   1.2977   73.66 -0.2261  0.0807  0.3068   906.5191  0.162245 -422.990142 -422.983508 -422.982564 -423.020696  28.301 -1839.134753 -1851.858753 -1862.527661 -1708.796741
39272    gdb_39273                C1C2OCC3OCC12O3       2.58763    2.265130    1.598440   1.1908   66.95 -0.2429  0.0744  0.3173   863.5000  0.138178 -458.922145 -458.915718 -458.914773 -458.952621  26.723 -1660.132790 -1671.208952 -1680.691240 -1542.860771
39273    gdb_39274                C1CC23CC1CCC2O3       2.29161    2.145630    1.485400   2.1994   79.85 -0.2557  0.0735  0.3293   970.2830  0.186601 -387.079578 -387.072689 -387.071745 -387.110357  29.780 -2031.589880 -2045.931599 -2057.786499 -1888.278120
39274    gdb_39275                C1CC23CC1OCC2N3       2.36763    2.187880    1.531470   1.1455   76.94 -0.2337  0.0794  0.3131   933.8080  0.175262 -403.115510 -403.108795 -403.107850 -403.146105  28.987 -1905.533362 -1919.095087 -1930.356363 -1768.483514
39275    gdb_39276                C1CC23CC1OCC2O3       2.37482    2.214940    1.542600   1.2552   73.13 -0.2469  0.0723  0.3192   914.8933  0.162370 -422.994949 -422.988319 -422.987375 -423.025495  28.374 -1842.151188 -1854.877698 -1865.546606 -1711.808156
39276    gdb_39277                C1N2CCC3CC12CO3       2.48280    2.145150    1.549660   2.1827   77.97 -0.2283  0.0842  0.3125   930.8683  0.174752 -403.119380 -403.112661 -403.111717 -403.149958  28.871 -1907.961822 -1921.521037 -1932.782941 -1770.901307
39277    gdb_39278                C1OC2CC11NC1CC2       2.38309    2.159050    1.521660   2.1168   77.07 -0.2389  0.0780  0.3169   937.4906  0.175350 -403.116509 -403.109803 -403.108859 -403.147092  28.922 -1906.160244 -1919.727616 -1930.989520 -1769.102866
39278    gdb_39279                C1OC2CC11NC1CO2       2.47828    2.231390    1.577150   2.2487   69.86 -0.2460  0.0722  0.3181   883.5204  0.151545 -439.038456 -439.032068 -439.031123 -439.068801  27.268 -1720.848051 -1732.837238 -1742.912523 -1596.756264
39279    gdb_39280                C1OC2CC11OC1CC2       2.39279    2.181540    1.533460   1.3538   73.15 -0.2498  0.0739  0.3237   918.4649  0.162383 -422.995478 -422.988843 -422.987899 -423.026025  28.352 -1842.483141 -1855.206513 -1865.875421 -1712.140736
39280    gdb_39281                C1OC2CC11OC1CO2       2.48525    2.257030    1.588910   0.7980   66.08 -0.2626  0.0589  0.3214   864.9932  0.138622 -458.915710 -458.909401 -458.908456 -458.946018  26.672 -1656.094770 -1667.244977 -1676.727266 -1538.717329
39281    gdb_39282                C1C2CCC3CCC1C23       2.21479    2.183570    1.452850   0.1958   86.61 -0.2744  0.0709  0.3454  1012.8147  0.211095 -351.176799 -351.169765 -351.168821 -351.207997  30.169 -2228.930166 -2244.958628 -2257.999520 -2072.766393
39282    gdb_39283                C1C2CCC3COC1C23       2.58292    2.015690    1.458520   1.5839   79.43 -0.2391  0.0689  0.3079   967.9279  0.187326 -387.102327 -387.095611 -387.094666 -387.133220  28.539 -2045.865083 -2060.315360 -2072.169632 -1902.624858
39283    gdb_39284                C1C2CCC3OCC1C23       2.59101    2.015110    1.451990   1.5675   79.47 -0.2384  0.0703  0.3086   969.6245  0.187162 -387.101568 -387.094800 -387.093856 -387.132581  28.591 -2045.388803 -2059.806450 -2071.661350 -1902.223880
39284    gdb_39285                C1C2COC3COC1C23       2.67410    2.063890    1.486450   1.5523   72.29 -0.2424  0.0655  0.3079   920.0697  0.163185 -423.022883 -423.016289 -423.015344 -423.053993  27.027 -1859.680025 -1872.429125 -1883.097406 -1729.690908
39285    gdb_39286                C1C2COC3OCC1C23       2.35578    2.341570    1.524890   2.8264   72.21 -0.2490  0.0631  0.3121   911.8496  0.163475 -423.030711 -423.024051 -423.023107 -423.062206  26.800 -1864.592165 -1877.299850 -1887.968758 -1734.844639
39286    gdb_39287                C1C2OCC3COC1C23       2.67635    2.089910    1.513010   1.5773   72.86 -0.2434  0.0706  0.3140   912.5011  0.163177 -423.025562 -423.019058 -423.018114 -423.056348  27.013 -1861.361121 -1874.166698 -1884.835606 -1731.168692
39287    gdb_39288                C1CC2CCC3OC1C23       2.61509    2.023680    1.478370   1.6879   79.92 -0.2418  0.0770  0.3188   964.8156  0.187211 -387.109251 -387.102507 -387.101563 -387.140161  28.582 -2050.209955 -2064.642662 -2076.497562 -1906.980398
39288    gdb_39289                C1CC2OCC3OC1C23       2.61849    2.169960    1.545070   2.0615   73.37 -0.2475  0.0759  0.3234   907.9456  0.163080 -423.032064 -423.025559 -423.024615 -423.062845  26.977 -1865.441185 -1878.246134 -1888.915042 -1735.245618
39289    gdb_39290                C1OC2OCC3OC1C23       2.69514    2.235550    1.569840   2.5832   66.05 -0.2567  0.0675  0.3243   862.5562  0.139218 -458.957696 -458.951365 -458.950421 -458.988593  25.321 -1682.441363 -1693.577765 -1703.060681 -1565.433525
39290    gdb_39291                C1C2CCC3CCC2C13       2.44124    1.937710    1.715600   0.0414   86.68 -0.2690  0.0777  0.3466   968.1984  0.211831 -351.174331 -351.167613 -351.166669 -351.204905  29.771 -2227.381474 -2243.608229 -2256.649121 -2070.826136
39291    gdb_39292                C1C2CCC3COC2C13       2.50694    2.020860    1.785340   1.4492   79.60 -0.2357  0.0816  0.3174   913.4183  0.187801 -387.099777 -387.093292 -387.092348 -387.130188  28.235 -2044.264935 -2058.860167 -2070.715067 -1900.722251
39292    gdb_39293                C1C2CCC3OCC2C13       2.52132    2.006320    1.754590   1.5686   79.72 -0.2376  0.0804  0.3180   917.7806  0.187798 -387.098146 -387.091638 -387.090693 -387.128628  28.235 -2043.241468 -2057.822267 -2069.676539 -1899.743337
39293    gdb_39294                C1C2COC3CCC2C13       2.53117    2.028040    1.763900   1.3684   80.00 -0.2405  0.0767  0.3172   915.4993  0.187507 -387.096348 -387.089808 -387.088864 -387.126854  28.370 -2042.113206 -2056.673925 -2068.528825 -1898.630136
39294    gdb_39295                C1C2COC3COC2C13       2.60578    2.106360    1.834530   1.2065   72.86 -0.2374  0.0809  0.3184   862.3263  0.163618 -423.020066 -423.013812 -423.012868 -423.050332  26.769 -1857.912332 -1870.874785 -1881.543693 -1727.393598
39295    gdb_39296                C1C2COC3OCC2C13       2.62420    2.104360    1.809180   2.5243   72.71 -0.2516  0.0791  0.3306   864.9111  0.163960 -423.026168 -423.019960 -423.019016 -423.056444  26.549 -1861.741392 -1874.732711 -1885.401619 -1731.228933
39296    gdb_39297                C1C2OCC3CCC2C13       2.55624    1.988970    1.784260   1.3534   79.91 -0.2362  0.0794  0.3157   915.2513  0.187674 -387.093972 -387.087487 -387.086542 -387.124375  28.331 -2040.622245 -2055.217477 -2067.071749 -1897.074541
39297    gdb_39298                C1C2OCC3CCC2N13       2.61375    2.036960    1.835870   0.1843   76.40 -0.2084  0.0835  0.2919   885.0759  0.175961 -403.125137 -403.118777 -403.117833 -403.155448  27.532 -1911.574392 -1925.358882 -1936.620786 -1774.346331
39298    gdb_39299                C1C2OCC3COC2C13       2.62086    2.070630    1.822240   2.3706   72.87 -0.2303  0.0809  0.3113   867.9235  0.163651 -423.014129 -423.007871 -423.006927 -423.044428  26.748 -1854.186811 -1867.146754 -1877.815662 -1723.688784
39299    gdb_39300                C1C2OCC3OCC2C13       2.64689    2.049870    1.820790   1.8760   72.89 -0.2361  0.0807  0.3168   866.9861  0.163754 -423.015991 -423.009761 -423.008817 -423.046236  26.731 -1855.355233 -1868.332746 -1879.001654 -1724.823321
39300    gdb_39301                C1CC2CCC3OC2C13       2.51981    1.977360    1.744570   1.6979   78.97 -0.2314  0.0760  0.3074   924.1932  0.187777 -387.098497 -387.091953 -387.091009 -387.129053  28.360 -2043.461723 -2058.019932 -2069.874832 -1900.010028
39301    gdb_39302                C1CC2OCC3OC2C13       2.61739    2.052450    1.785910   2.3218   72.52 -0.2313  0.0708  0.3021   875.6968  0.163325 -423.014714 -423.008347 -423.007403 -423.045216  26.940 -1854.553904 -1867.445449 -1878.114357 -1724.183261
39302    gdb_39303                C1OC2C3CCC1C2O3       2.58717    2.062570    1.820270   1.1052   72.10 -0.2392  0.0776  0.3168   869.4240  0.163643 -423.022246 -423.015946 -423.015001 -423.052608  26.829 -1859.280302 -1872.213890 -1882.882170 -1728.821808
39303    gdb_39304                C1OC2C3COC1C2N3       2.65021    2.121260    1.838280   1.7600   69.41 -0.2242  0.0667  0.2909   842.8564  0.152080 -439.052603 -439.046427 -439.045483 -439.082869  26.131 -1729.725421 -1741.847640 -1751.923552 -1605.584060
39304    gdb_39305                C1OC2C3COC1C2O3       2.68324    2.142340    1.854930   1.1017   65.58 -0.2363  0.0668  0.3031   823.3293  0.139286 -458.936288 -458.930194 -458.929250 -458.966545  25.375 -1669.007650 -1680.292772 -1689.775688 -1551.598206
39305    gdb_39306                C1OC2CCC3OC2C13       2.60522    2.045100    1.785830   1.1811   72.15 -0.2341  0.0792  0.3133   874.2883  0.163714 -423.020130 -423.013815 -423.012870 -423.050555  26.819 -1857.952493 -1870.876668 -1881.544948 -1727.533532
39306    gdb_39307                C1OC2OCC3OC2C13       2.71156    2.129630    1.825340   2.5030   65.27 -0.2408  0.0730  0.3138   826.6850  0.139691 -458.942651 -458.936613 -458.935668 -458.972920  25.146 -1673.000490 -1684.320752 -1693.803041 -1555.598576
39307    gdb_39308                C1C2C3OCC3CCN12       2.85418    1.725380    1.304600   1.8130   77.58 -0.2222  0.0675  0.2897  1016.1965  0.174481 -403.105793 -403.098660 -403.097716 -403.137272  29.059 -1899.435858 -1912.735283 -1923.997187 -1762.940727
39308    gdb_39309                C1C2CCC3CCC3C12       2.73396    1.625760    1.230880   0.2407   87.81 -0.2509  0.0782  0.3291  1108.5995  0.210091 -351.150353 -351.142883 -351.141939 -351.181923  31.663 -2212.335063 -2228.089931 -2241.130823 -2056.404724
39309    gdb_39310                C1C2CCC3COC3C12       2.74639    1.713270    1.278540   1.8613   80.80 -0.2369  0.0781  0.3150  1048.0441  0.186396 -387.073953 -387.066704 -387.065760 -387.105511  29.868 -2028.060142 -2042.175957 -2054.030857 -1885.237211
39310    gdb_39311                C1C2CCC3OCC3C12       2.54676    1.804470    1.347570   1.7499   80.23 -0.2404  0.0710  0.3114  1025.9500  0.186184 -387.072901 -387.065599 -387.064655 -387.104713  29.972 -2027.400003 -2041.482560 -2053.337460 -1884.736459
39311    gdb_39312                C1C2CCC3OCC3N12       2.61077    1.866430    1.381860   0.7333   77.24 -0.2199  0.0779  0.2978   989.8104  0.174121 -403.106536 -403.099323 -403.098378 -403.138443  29.207 -1899.902097 -1913.151322 -1924.412598 -1763.675540
39312    gdb_39313                C1C2COC3CCC3C12       2.83975    1.719900    1.301670   1.2494   81.26 -0.2379  0.0774  0.3154  1039.2821  0.185820 -387.073071 -387.065804 -387.064860 -387.104643  30.146 -2027.506679 -2041.611199 -2053.466099 -1884.692534
39313    gdb_39314                C1C2COC3CCC3N12       2.86481    1.801790    1.345460   0.4551   77.87 -0.2125  0.0789  0.2914   998.7239  0.173760 -403.106931 -403.099741 -403.098797 -403.138702  29.335 -1900.149963 -1913.413620 -1924.675525 -1763.838065
39314    gdb_39315                C1C2COC3COC3C12       2.85832    1.805660    1.349770   2.0053   74.20 -0.2451  0.0756  0.3207   981.1324  0.162042 -422.995057 -422.988044 -422.987100 -423.026439  28.374 -1842.218959 -1854.705133 -1865.374041 -1712.400525
39315    gdb_39316                C1C2OCC3CCC3C12       2.84620    1.669360    1.271310   1.2524   80.32 -0.2215  0.0752  0.2967  1050.5375  0.185924 -387.063510 -387.056277 -387.055333 -387.094923  30.275 -2021.507066 -2035.632921 -2047.487821 -1878.593146
39316    gdb_39317                C1C2OCC3COC3C12       2.86356    1.763210    1.324830   0.8117   73.42 -0.2276  0.0737  0.3013   988.8009  0.162281 -422.986721 -422.979749 -422.978805 -423.018045  28.421 -1836.988044 -1849.499946 -1860.168854 -1707.133214
39317    gdb_39318                C1C2OCC3OCC3C12       2.75068    1.820110    1.387200   2.5558   73.75 -0.2366  0.0737  0.3103   973.3764  0.161902 -422.989613 -422.982576 -422.981631 -423.021203  28.414 -1838.802800 -1851.273914 -1861.942195 -1709.114888
39318    gdb_39319                C1CC2C3NC3COC12       2.87129    1.755070    1.317170   2.5061   78.30 -0.2356  0.0699  0.3054  1013.8215  0.174397 -403.114652 -403.107529 -403.106585 -403.146061  29.294 -1904.994960 -1918.300661 -1929.562565 -1768.455904
39319    gdb_39320                C1CC2C3OC3CCC12       2.82899    1.679950    1.269910   1.7157   80.85 -0.2576  0.0817  0.3393  1052.9777  0.185884 -387.082138 -387.074851 -387.073906 -387.113663  30.082 -2033.196303 -2047.288273 -2059.142546 -1890.352665
39320    gdb_39321                C1CC2C3OC3COC12       2.90858    1.775330    1.331210   2.3048   74.45 -0.2484  0.0790  0.3274   990.6587  0.161593 -422.999111 -422.992070 -422.991126 -423.030481  28.538 -1844.762881 -1857.231485 -1867.900393 -1714.936916
39321    gdb_39322                C1OC2C3NC3CCC12       2.80380    1.729440    1.301590   2.2968   77.30 -0.2316  0.0706  0.3023  1020.7930  0.174952 -403.116969 -403.109750 -403.108806 -403.149002  29.021 -1906.448898 -1919.694358 -1930.956262 -1770.301408
39322    gdb_39323                C1OC2C3NC3CNC12       2.49842    1.963770    1.396550   3.1371   73.29 -0.2187  0.0581  0.2767   966.5579  0.163627 -419.150212 -419.143174 -419.142229 -419.181767  28.549 -1778.705008 -1791.174867 -1801.843148 -1648.634943
39323    gdb_39324                C1OC2C3NC3COC12       2.86258    1.834980    1.364310   2.8785   70.84 -0.2383  0.0667  0.3050   958.9807  0.150451 -439.032593 -439.025596 -439.024652 -439.064322  27.601 -1717.168966 -1728.776000 -1738.851912 -1593.945651
39324    gdb_39325                C1OC2C3OC3CCC12       2.86138    1.741910    1.310050   2.9942   73.58 -0.2428  0.0683  0.3111  1000.0155  0.162100 -423.000921 -422.993788 -422.992844 -423.032836  28.271 -1845.898672 -1858.309545 -1868.978453 -1716.414700
39325    gdb_39326                C1OC2C3OC3COC12       2.91196    1.851870    1.374240   3.1207   67.11 -0.2505  0.0592  0.3097   938.4305  0.137556 -458.915617 -458.908667 -458.907723 -458.947487  26.853 -1656.036412 -1666.784386 -1676.267302 -1539.639140
39326    gdb_39327                C1OC2CCC3OC3C12       2.88447    1.718080    1.296650   2.6009   73.35 -0.2424  0.0806  0.3230  1002.6084  0.162139 -423.003257 -422.996183 -422.995239 -423.034798  28.362 -1847.364533 -1859.812429 -1870.481337 -1717.645873
39327    gdb_39328                C1C2CCC3CCCC123       2.66374    1.707450    1.273890   0.2003   88.05 -0.2490  0.0871  0.3361  1090.5715  0.209891 -351.179249 -351.171616 -351.170671 -351.211115  31.770 -2230.467563 -2246.120147 -2259.160412 -2074.722967
39328    gdb_39329                C1C2CCC3CCOC123       2.66913    1.795400    1.312520   1.3612   81.24 -0.2233  0.0862  0.3095  1036.8134  0.185910 -387.097314 -387.090037 -387.089092 -387.128797  30.176 -2042.719380 -2056.817625 -2068.671897 -1899.849386
39329    gdb_39330                C1C2CCC3COCC123       2.73474    1.739580    1.302500   1.6576   80.89 -0.2397  0.0805  0.3202  1036.8491  0.186063 -387.096391 -387.088961 -387.088017 -387.128171  30.091 -2042.140189 -2056.142425 -2067.997325 -1899.456565
39330    gdb_39331                C1C2CCC3OCCC123       2.68325    1.766360    1.302250   1.5121   81.02 -0.2409  0.0856  0.3265  1040.7406  0.185869 -387.098451 -387.091047 -387.090103 -387.130315  30.178 -2043.432858 -2057.451409 -2069.306309 -1900.801945
39331    gdb_39332                C1C2CCC3OCOC123       2.74701    1.856240    1.341400   1.4647   73.81 -0.2385  0.0793  0.3177   985.0386  0.161860 -423.021813 -423.014689 -423.013745 -423.053449  28.622 -1859.008590 -1871.425111 -1882.094019 -1729.349543
39332    gdb_39333                C1C2COC3CCCC123       2.75754    1.761860    1.298430   1.6206   81.06 -0.2392  0.0858  0.3249  1039.4198  0.186001 -387.101324 -387.093952 -387.093008 -387.133011  30.155 -2045.235691 -2059.274322 -2071.129223 -1902.493709
39333    gdb_39334                C1C2COC3CCOC123       2.68261    1.898070    1.391600   0.8119   74.08 -0.2367  0.0828  0.3196   970.7206  0.161720 -423.018586 -423.011342 -423.010398 -423.050448  28.769 -1856.983619 -1869.324838 -1879.993746 -1727.466389
39334    gdb_39335                C1C2COC3COCC123       2.83409    1.791610    1.324240   1.7629   73.93 -0.2414  0.0803  0.3217   987.9546  0.161957 -423.016251 -423.009022 -423.008078 -423.048004  28.558 -1855.518385 -1867.869017 -1878.537925 -1725.932757
39335    gdb_39336                C1C2COC3OCCC123       2.70965    1.904980    1.415360   2.9408   74.01 -0.2528  0.0831  0.3359   961.9143  0.162335 -423.029587 -423.022518 -423.021574 -423.061020  28.382 -1863.886845 -1876.337879 -1887.006787 -1734.100414
39336    gdb_39337                C1C2OCC3CCCC123       2.78434    1.730810    1.289400   1.5290   80.84 -0.2216  0.0887  0.3103  1043.3181  0.185870 -387.094909 -387.087510 -387.086566 -387.126647  30.236 -2041.210221 -2055.231910 -2067.086810 -1898.500242
39337    gdb_39338                C1C2OCC3CCOC123       2.78853    1.826400    1.339730   1.8012   74.04 -0.2278  0.0797  0.3074   984.7194  0.161828 -423.013437 -423.006406 -423.005462 -423.044721  28.660 -1853.752575 -1866.227454 -1876.896362 -1723.872645
39338    gdb_39339                C1C2OCC3COCC123       2.86983    1.758380    1.314340   1.1991   73.75 -0.2319  0.0846  0.3165   991.3803  0.161878 -423.011074 -423.003845 -423.002901 -423.042781  28.623 -1852.269771 -1864.620403 -1875.289311 -1722.655277
39339    gdb_39340                C1C2OCC3OCCC123       2.74757    1.847360    1.381860   1.9580   74.09 -0.2297  0.0905  0.3202   973.8817  0.161663 -423.015242 -423.007983 -423.007038 -423.047032  28.742 -1854.885229 -1867.217035 -1877.885316 -1725.322818
39340    gdb_39341                C1C2OCC3OCOC123       2.87669    1.890650    1.370630   0.2490   66.83 -0.2410  0.0846  0.3256   932.9440  0.137650 -458.936134 -458.929260 -458.928316 -458.967493  27.142 -1668.911014 -1679.706679 -1689.189595 -1552.193085
39341    gdb_39342                C1CC23NC2CCC3O1       2.76097    1.796820    1.325410   0.4572   77.50 -0.2384  0.0767  0.3151  1011.6884  0.174566 -403.142866 -403.135481 -403.134537 -403.174956  29.338 -1922.699499 -1935.840792 -1947.102696 -1786.587776
39342    gdb_39343                C1CC23NC2COC3O1       2.77265    1.909720    1.415330   1.5399   70.23 -0.2517  0.0849  0.3365   941.4831  0.150952 -439.070065 -439.063100 -439.062156 -439.101510  27.543 -1740.682983 -1752.310097 -1762.386009 -1617.281456
39343    gdb_39344                C1CC23OC2CCC3O1       2.81981    1.796180    1.323200   1.0407   73.84 -0.2472  0.0836  0.3308   996.8814  0.161692 -423.025632 -423.018313 -423.017368 -423.057641  28.759 -1861.405047 -1873.699203 -1884.367484 -1731.980061
39344    gdb_39345                C1CC23OC2COC3O1       2.81773    1.902690    1.396060   2.7698   66.78 -0.2624  0.0746  0.3371   932.8839  0.137854 -458.948593 -458.941655 -458.940711 -458.980147  27.023 -1676.729148 -1687.484653 -1696.967569 -1560.133584
39345    gdb_39346                C1CC2CCC3OC23C1       2.78133    1.711980    1.277910   1.9087   80.49 -0.2470  0.0827  0.3296  1053.3355  0.185784 -387.107017 -387.099547 -387.098603 -387.138904  30.325 -2048.808100 -2062.785235 -2074.640135 -1906.191619
39346    gdb_39347                C1CC2COCC22NC12       2.80693    1.741500    1.304140   1.2020   77.44 -0.2347  0.0684  0.3031  1016.6292  0.174711 -403.137308 -403.130004 -403.129059 -403.169003  29.326 -1919.211804 -1932.403925 -1943.665202 -1782.852215
39347    gdb_39348                C1CC2COCC22OC12       2.87213    1.729750    1.293790   1.8553   73.47 -0.2487  0.0806  0.3293  1005.0776  0.161800 -423.021026 -423.013739 -423.012795 -423.052870  28.705 -1858.514741 -1870.828977 -1881.497885 -1728.986215
39348    gdb_39349                C1CC2OCC3NC23C1       2.68924    1.822750    1.331580   2.4884   77.94 -0.2354  0.0755  0.3109  1010.7336  0.174470 -403.140930 -403.133683 -403.132739 -403.172608  29.364 -1921.484641 -1934.712531 -1945.974435 -1785.114385
39349    gdb_39350                C1CC2OCC3OC23C1       2.87026    1.767200    1.289110   2.3666   73.72 -0.2448  0.0715  0.3164  1007.4158  0.161610 -423.024632 -423.017402 -423.016458 -423.056382  28.779 -1860.777538 -1873.127543 -1883.796451 -1731.190027
39350    gdb_39351                C1N2CCC3COCC123       2.84010    1.764150    1.321650   2.1688   77.33 -0.2361  0.0775  0.3137  1007.9711  0.174323 -403.134816 -403.127561 -403.126617 -403.166434  29.231 -1917.648051 -1930.870921 -1942.132825 -1781.240145
39351    gdb_39352                C1N2CCC3OCCC123       2.70922    1.873340    1.406480   1.2056   77.69 -0.2345  0.0838  0.3182   983.3082  0.174161 -403.139398 -403.132082 -403.131138 -403.171211  29.332 -1920.523297 -1933.707889 -1944.969793 -1784.237755
39352    gdb_39353                C1OC2COCC22NC12       2.90133    1.791810    1.310870   2.4160   70.61 -0.2428  0.0605  0.3033   973.3641  0.150393 -439.054046 -439.046910 -439.045966 -439.085799  27.847 -1730.630916 -1742.150727 -1752.226639 -1607.422662
39353    gdb_39354                C1OC2COCC22OC12       2.97160    1.784410    1.304180   1.7584   66.74 -0.2483  0.0682  0.3165   959.8273  0.137542 -458.936650 -458.929590 -458.928645 -458.968412  27.182 -1669.234808 -1679.913757 -1689.396045 -1552.769765
39354    gdb_39355               C1C2CCC=C3CCC123       2.69385    1.752380    1.253390   0.3683   89.04 -0.2132  0.0228  0.2360  1070.1772  0.185150 -349.945679 -349.938164 -349.937220 -349.977164  31.255 -2084.242906 -2098.192431 -2110.047331 -1941.630190
39355    gdb_39356               C1C2CCC=C3COC123       2.76339    1.804740    1.281590   1.5553   81.34 -0.2137  0.0129  0.2266  1016.8719  0.161170 -385.860365 -385.853163 -385.852219 -385.891551  29.686 -1894.374370 -1906.742572 -1917.411480 -1764.688967
39356    gdb_39357               C1C2CCN=C3OCC123       2.73316    1.904220    1.316810   4.0177   76.27 -0.2385  0.0246  0.2632   978.9690  0.150720 -401.933467 -401.926547 -401.925603 -401.964455  28.198 -1791.642361 -1803.298341 -1813.374253 -1668.210086
39357    gdb_39358               C1C2OCC=C3CCC123       2.83049    1.783440    1.282560   1.2616   81.81 -0.2123  0.0140  0.2264  1017.1845  0.160826 -385.856106 -385.848794 -385.847849 -385.887497  29.898 -1891.701809 -1904.000985 -1914.669266 -1762.145046
39358    gdb_39359               C1C2OCC=C3COC123       2.90891    1.835860    1.310620   1.6740   74.15 -0.2126  0.0024  0.2149   964.7968  0.136794 -421.768882 -421.761883 -421.760939 -421.799967  28.338 -1700.634731 -1711.352585 -1720.835501 -1584.000888
39359    gdb_39360               C1CC23NC2CCC=C13       2.76301    1.763940    1.256230   1.4781   85.29 -0.2191  0.0089  0.2280  1048.1375  0.173896 -365.989993 -365.982636 -365.981692 -366.021379  30.357 -1963.446168 -1976.605659 -1987.867563 -1827.148703
39360    gdb_39361               C1CC23OC2CCC=C13       2.82713    1.778480    1.263210   1.7737   81.65 -0.2302  0.0029  0.2331  1029.2954  0.160908 -385.873638 -385.866326 -385.865381 -385.905047  29.770 -1902.703297 -1915.002473 -1925.670754 -1773.157829
39361    gdb_39362               C1N2CCN=C3NCC123       2.75775    1.955420    1.343210   1.5703   77.70 -0.2249  0.0190  0.2439   964.4741  0.151212 -398.090239 -398.083299 -398.082355 -398.121139  28.543 -1729.143093 -1740.785895 -1750.861807 -1605.295406
39362    gdb_39363               C1N2CCN=C3OCC123       2.78312    1.971560    1.351270   3.0739   72.98 -0.2380  0.0099  0.2479   944.2168  0.138813 -417.967026 -417.960263 -417.959318 -417.997861  27.415 -1664.096765 -1674.962083 -1684.444372 -1546.945854
39363    gdb_39364               C1NC2=NCCC3NC123       2.77247    1.900630    1.311360   1.7466   77.49 -0.2236  0.0189  0.2426   978.0684  0.151556 -398.098718 -398.091711 -398.090767 -398.129735  28.628 -1734.463741 -1746.064500 -1756.140412 -1610.689474
39364    gdb_39365               C1NC2=NCCC3OC123       2.83002    1.913040    1.317450   3.0046   73.91 -0.2258  0.0141  0.2399   960.4995  0.138579 -417.979057 -417.972104 -417.971160 -418.010062  28.066 -1671.646325 -1682.392417 -1691.875333 -1554.602092
39365    gdb_39366               C1OC2=NCCC3NC123       2.79831    1.917300    1.321230   2.7875   72.66 -0.2478  0.0092  0.2569   956.9682  0.139276 -417.975833 -417.969037 -417.968093 -418.006760  27.385 -1669.623236 -1680.467847 -1689.950763 -1552.530057
39366    gdb_39367               C1OC2=NCCC3OC123       2.85900    1.928140    1.328140   3.3115   69.10 -0.2472  0.0032  0.2504   939.3159  0.126298 -437.855450 -437.848708 -437.847764 -437.886364  26.820 -1606.352759 -1616.342702 -1625.232622 -1495.988986
39367    gdb_39368                C1C2CCC=CC1C=C2       2.25966    2.052420    1.525050   0.2420   86.89 -0.2302  0.0172  0.2474   983.2667  0.187067 -349.975342 -349.968272 -349.967328 -350.006270  30.079 -2102.856705 -2117.085472 -2128.940372 -1959.894467
39368    gdb_39369                C1C2COC=NC1C=C2       2.40336    2.157620    1.605980   2.3122   75.95 -0.2339  0.0072  0.2410   900.8627  0.151566 -401.958477 -401.951701 -401.950757 -401.989412  27.552 -1807.336362 -1819.082703 -1829.158615 -1683.870828
39369    gdb_39370                C1C2OCC=CC1C=C2       2.32193    2.157580    1.595400   1.4226   79.78 -0.2397  0.0057  0.2454   924.0447  0.162803 -385.892812 -385.885981 -385.885036 -385.923558  28.684 -1914.735154 -1927.336163 -1938.004443 -1784.773648
39370    gdb_39371              C1CC2OC(C=C2)C=C1       2.35908    2.113290    1.566390   1.6370   79.87 -0.2340  0.0066  0.2406   934.7778  0.162498 -385.898935 -385.892054 -385.891109 -385.929764  28.791 -1918.577392 -1931.147025 -1941.815305 -1788.667969
39371    gdb_39372              C1OC2OC(C=C2)C=C1       2.42408    2.232380    1.639030   2.4934   72.35 -0.2423 -0.0045  0.2378   876.0835  0.138547 -421.821863 -421.815274 -421.814330 -421.852484  27.201 -1733.880786 -1744.855918 -1754.338834 -1616.955779
39372    gdb_39373                C1C2CCC=CC=CC12       2.15140    1.873950    1.258010   0.5326   90.99 -0.2122 -0.0105  0.2018  1085.1925  0.185849 -349.947067 -349.939333 -349.938389 -349.978843  31.754 -2085.113888 -2098.925989 -2110.780889 -1942.683778
39373    gdb_39374                C1C2OCC=CC=CC12       2.79036    1.722040    1.266830   1.0418   82.26 -0.2234 -0.0111  0.2122  1021.7424  0.160103 -385.824966 -385.817335 -385.816391 -385.856646  30.970 -1872.161179 -1884.260180 -1894.929088 -1742.785766
39374    gdb_39375                C1CC2NC2C=CC=C1       2.18837    1.913000    1.277030   1.4868   87.58 -0.2100 -0.0101  0.1999  1058.0022  0.174235 -365.989337 -365.981742 -365.980798 -366.021027  30.915 -1963.034522 -1976.044666 -1987.306570 -1826.927820
39375    gdb_39376                C1CC2OC2C=CC=C1       2.22015    1.953480    1.301680   1.6489   84.02 -0.2233 -0.0200  0.2033  1029.3790  0.161428 -385.875294 -385.867813 -385.866869 -385.906877  30.126 -1903.742452 -1915.935579 -1926.604487 -1774.306170
39376    gdb_39377                 C1C2CCC=CCCC12       2.22177    1.656630    1.098080   0.2052   90.64 -0.2334  0.0309  0.2644  1192.8596  0.209099 -351.148959 -351.140666 -351.139722 -351.182095  33.460 -2211.460315 -2226.698744 -2239.739636 -2056.512655
39377    gdb_39378                 C1C2CCC=CCOC12       2.35604    1.743850    1.197500   1.5869   83.28 -0.2366  0.0062  0.2428  1099.2278  0.184463 -387.065302 -387.057175 -387.056231 -387.097892  32.181 -2022.631562 -2036.196424 -2048.051324 -1880.456220
39378    gdb_39379                 C1C2CCN=COCC12       2.38938    1.693930    1.100010   2.2028   80.68 -0.2268  0.0380  0.2648  1123.8262  0.173619 -403.132466 -403.124618 -403.123674 -403.164747  30.994 -1916.173405 -1929.024162 -1940.286066 -1780.181537
39379    gdb_39380                 C1C2COC=NCCN12       2.48550    1.731450    1.127050   2.4306   77.67 -0.2292  0.0334  0.2626  1085.5620  0.161721 -419.166717 -419.159055 -419.158111 -419.198798  30.051 -1789.062044 -1801.140338 -1811.809246 -1659.322049
39380    gdb_39381                 C1C2OCC=CCOC12       2.44011    1.843400    1.216910   1.7218   76.91 -0.2314  0.0063  0.2377  1045.4148  0.160409 -422.983273 -422.975519 -422.974575 -423.015598  30.592 -1834.824393 -1846.845583 -1857.514491 -1705.597700
39381    gdb_39382                 C1CC2NC2COC=N1       2.40305    1.719280    1.106540   1.9913   77.00 -0.2303  0.0348  0.2651  1097.4351  0.162283 -419.174109 -419.166385 -419.165441 -419.206331  30.190 -1793.700591 -1805.739979 -1816.408887 -1664.049074
39382    gdb_39383                 C1CC2OC2CCC=C1       2.26476    1.691750    1.114210   1.6425   83.33 -0.2408  0.0235  0.2642  1142.6825  0.185106 -387.078225 -387.070222 -387.069278 -387.110862  31.824 -2030.740861 -2044.383534 -2056.238434 -1888.595012
39383    gdb_39384                 C1CC2OC2COC=N1       2.41547    1.734080    1.113280   0.4817   73.01 -0.2380  0.0270  0.2651  1074.6418  0.149405 -439.055750 -439.048098 -439.047154 -439.087962  29.496 -1731.700192 -1742.896207 -1752.972119 -1608.779964
39384    gdb_39385                C1C2CC11NC1CCO2       2.39407    2.135760    1.449700   0.4420   78.47 -0.2377  0.0810  0.3187   956.3944  0.174144 -403.084734 -403.077763 -403.076818 -403.115539  29.768 -1886.221145 -1899.622228 -1910.883504 -1749.303074
39385    gdb_39386                C1C2CC11NC1COC2       2.35622    2.153420    1.444310   2.1772   78.44 -0.2426  0.0723  0.3149   956.7600  0.174320 -403.083439 -403.076440 -403.075496 -403.114353  29.604 -1885.408521 -1898.792033 -1910.053937 -1748.558849
39386    gdb_39387                C1C2CC11OC1CCC2       2.27079    2.102030    1.396190   2.3307   80.63 -0.2572  0.0693  0.3266   997.1874  0.185852 -387.050463 -387.043338 -387.042394 -387.081446  30.430 -2013.319956 -2027.513582 -2039.368482 -1870.136207
39387    gdb_39388                C1C2CC11OC1CCO2       2.39837    2.165200    1.461870   1.5086   74.17 -0.2519  0.0679  0.3199   935.6549  0.161457 -422.965718 -422.958870 -422.957926 -422.996444  29.047 -1823.808473 -1836.398186 -1847.067094 -1693.578393
39388    gdb_39389                C1C2CC11OC1COC2       2.36362    2.179100    1.455810   1.7624   74.11 -0.2552  0.0559  0.3111   936.4495  0.161579 -422.963745 -422.956852 -422.955908 -422.994605  28.900 -1822.570398 -1835.131873 -1845.800781 -1692.424403
39389    gdb_39390                C1C2CCCC3CC12C3       2.25963    2.031850    1.368140   0.2972   88.76 -0.2467  0.0820  0.3287  1045.4446  0.209787 -351.126529 -351.119082 -351.118137 -351.157765  32.007 -2197.385288 -2213.154590 -2226.194854 -2041.245361
39390    gdb_39391                C1C2CCCC3CC12O3       2.32157    2.081000    1.402800   1.7237   81.14 -0.2169  0.0773  0.2943   998.3054  0.185215 -387.044904 -387.037586 -387.036642 -387.076093  30.931 -2009.831633 -2023.904150 -2035.759050 -1866.777152
39391    gdb_39392                C1C2CCOC3CC12C3       2.38770    2.092260    1.432190   1.0640   82.23 -0.2384  0.0840  0.3223   983.0276  0.185652 -387.043866 -387.036759 -387.035815 -387.074755  30.493 -2009.180279 -2023.385200 -2035.240100 -1865.937545
39392    gdb_39393                C1C2COCC3CC12C3       2.34470    2.111430    1.426140   1.2242   82.06 -0.2409  0.0815  0.3224   983.4203  0.185752 -387.043420 -387.036239 -387.035295 -387.074495  30.390 -2008.900410 -2023.058896 -2034.913796 -1865.774392
39393    gdb_39394                C1C2COCC3CC12O3       2.42002    2.157110    1.462790   0.8763   74.50 -0.2251  0.0732  0.2983   936.5601  0.161204 -422.960303 -422.953276 -422.952331 -422.991280  29.297 -1820.410512 -1832.887901 -1843.556181 -1690.337936
39394    gdb_39395                C1C2OCCC3CC12C3       2.29753    2.165130    1.428350   1.4494   82.04 -0.2320  0.0835  0.3155   983.8743  0.185489 -387.043361 -387.036192 -387.035248 -387.074371  30.471 -2008.863387 -2023.029403 -2034.884303 -1865.696581
39395    gdb_39396                C1C2OCCC3CC12O3       2.35398    2.215920    1.460700   1.3369   74.32 -0.2206  0.0710  0.2916   938.7668  0.160970 -422.958320 -422.951284 -422.950339 -422.989287  29.374 -1819.166161 -1831.637903 -1842.306183 -1689.087311
39396    gdb_39397                C1C2OCOC3CC12C3       2.44535    2.225170    1.501160   1.2963   75.24 -0.2373  0.0956  0.3329   921.5091  0.161432 -422.965981 -422.959131 -422.958186 -422.996702  28.942 -1823.973508 -1836.561966 -1847.230246 -1693.740290
39397    gdb_39398                C1N2CCOC3CC12C3       2.45175    2.149990    1.469660   1.9576   79.31 -0.2225  0.0798  0.3023   951.5518  0.173406 -403.081190 -403.074144 -403.073200 -403.112096  29.755 -1883.997254 -1897.351273 -1908.613177 -1747.142561
39398    gdb_39399                C1C2CCCC3CC2C13       2.25254    2.009870    1.618720   0.0568   87.13 -0.2583  0.0769  0.3352   993.2295  0.210812 -351.137526 -351.130453 -351.129509 -351.168476  30.641 -2204.286005 -2220.289994 -2233.330886 -2047.966610
39399    gdb_39400                C1C2CCCC3OC2C13       2.32657    2.084730    1.674070   1.4804   79.90 -0.2339  0.0803  0.3142   941.2641  0.187013 -387.068597 -387.061839 -387.060895 -387.099286  28.996 -2024.699204 -2039.123126 -2050.978026 -1881.330968
39400    gdb_39401                C1C2CCOC3CC2C13       2.35118    2.086480    1.713720   1.2724   80.29 -0.2369  0.0785  0.3154   931.2664  0.186682 -387.057868 -387.051037 -387.050093 -387.088653  29.177 -2017.966660 -2032.344774 -2044.199674 -1874.658665
39401    gdb_39402                C1C2CCOC3CN2C13       2.43102    2.111880    1.758260   0.9017   76.57 -0.2110  0.0784  0.2894   900.7012  0.174937 -403.093103 -403.086384 -403.085440 -403.123794  28.373 -1891.472768 -1905.031983 -1916.293887 -1754.483161
39402    gdb_39403                C1C2COCC3CC2C13       2.36903    2.077540    1.678740   1.2565   80.66 -0.2420  0.0750  0.3170   934.4012  0.186677 -387.058017 -387.051247 -387.050303 -387.088689  29.019 -2018.060159 -2032.476551 -2044.331451 -1874.681255
39403    gdb_39404                C1C2COCC3OC2C13       2.43734    2.161790    1.740590   1.3770   73.32 -0.2423  0.0756  0.3179   882.9395  0.162813 -422.987858 -422.981397 -422.980452 -423.018287  27.407 -1837.701522 -1850.534081 -1861.202362 -1707.285072
39404    gdb_39405                C1C2OCCC3OC2C13       2.40616    2.167510    1.735010   2.4213   73.18 -0.2293  0.0697  0.2990   888.7585  0.162739 -422.982340 -422.975783 -422.974839 -423.012956  27.572 -1834.238927 -1847.011246 -1857.680154 -1703.939821
39405    gdb_39406                C1C2OCOC3CC2C13       2.44366    2.168570    1.790340   1.5222   73.43 -0.2395  0.0767  0.3162   875.2482  0.162528 -422.982503 -422.975911 -422.974967 -423.013192  27.704 -1834.341211 -1847.091567 -1857.760475 -1704.087913
39406    gdb_39407              C1CC2OC3C(C1)OC23       2.40507    2.162020    1.728390   0.1427   72.75 -0.2421  0.0630  0.3051   890.6782  0.162887 -422.995896 -422.989389 -422.988445 -423.026421  27.461 -1842.745439 -1855.549133 -1866.218041 -1712.389230
39407    gdb_39408                C1OCC2OC3C1NC23       2.49191    2.171910    1.752120   2.8968   69.96 -0.2315  0.0640  0.2955   862.9461  0.151094 -439.020573 -439.014131 -439.013186 -439.051082  26.880 -1709.626308 -1721.581609 -1731.656894 -1585.637432
39408    gdb_39409                C1OCC2OC3C1OC23       2.52319    2.207050    1.772460   1.3881   66.24 -0.2495  0.0552  0.3046   841.4176  0.138466 -458.906805 -458.900498 -458.899554 -458.937240  25.947 -1650.506802 -1661.658265 -1671.141181 -1533.209055
39409    gdb_39410                C1C2C3NC3CCCN12       2.38933    1.893480    1.333540   2.1278   81.89 -0.2127  0.0691  0.2818  1033.0348  0.186656 -383.217956 -383.210428 -383.209484 -383.249649  30.756 -1957.548211 -1971.488323 -1983.343223 -1814.449804
39410    gdb_39411                C1C2C3OC3CCCN12       2.43973    1.914960    1.350480   1.1240   78.08 -0.2201  0.0819  0.3020  1008.5466  0.173811 -403.102910 -403.095468 -403.094524 -403.134592  29.984 -1897.626749 -1910.732275 -1921.994179 -1761.259003
39411    gdb_39412                C1C2CCCC3CC3C12       2.23839    1.832740    1.277370   0.2604   87.93 -0.2419  0.0804  0.3222  1097.6319  0.209956 -351.136668 -351.128922 -351.127977 -351.168346  32.561 -2203.747602 -2219.329278 -2232.369543 -2047.885034
39412    gdb_39413                C1C2CCCC3OC3C12       2.36981    1.883090    1.324420   1.6784   81.04 -0.2519  0.0837  0.3356  1039.3971  0.185655 -387.069994 -387.062439 -387.061495 -387.101653  30.929 -2025.575834 -2039.499631 -2051.354531 -1882.816282
39413    gdb_39414                C1C2CCOC3CC3C12       2.36972    1.888610    1.331720   0.9625   81.04 -0.2222  0.0794  0.3015  1034.1643  0.185564 -387.051567 -387.044081 -387.043137 -387.083041  31.153 -2014.012726 -2027.979821 -2039.834721 -1871.137084
39414    gdb_39415                C1C2COCC3CC3C12       2.33051    1.928400    1.289080   1.2423   81.66 -0.2444  0.0757  0.3201  1046.8896  0.185760 -387.060274 -387.052747 -387.051803 -387.092309  30.816 -2019.476447 -2033.417814 -2045.272714 -1876.952838
39415    gdb_39416                C1C2COCC3CN3C12       2.34971    2.028850    1.335440   0.9927   78.72 -0.2134  0.0813  0.2947  1005.4786  0.173543 -403.093090 -403.085677 -403.084733 -403.124924  30.070 -1891.464611 -1904.588334 -1915.850238 -1755.192246
39416    gdb_39417                C1C2COCC3NC3C12       2.38186    1.944840    1.348190   2.4951   77.95 -0.2300  0.0677  0.2977  1005.5043  0.174428 -403.098796 -403.091393 -403.090448 -403.130342  30.117 -1895.045177 -1908.175175 -1919.436452 -1758.592090
39417    gdb_39418                C1C2COCC3OC3C12       2.43819    1.961390    1.364110   2.3503   74.21 -0.2376  0.0815  0.3191   982.0227  0.161517 -422.983083 -422.975720 -422.974775 -423.014719  29.380 -1834.705167 -1846.971713 -1857.639993 -1705.046119
39418    gdb_39419                C1C2OCCC3CN3C12       2.37468    2.041100    1.404300   1.3849   78.16 -0.2110  0.0843  0.2954   983.4938  0.173527 -403.093504 -403.086230 -403.085285 -403.124699  30.189 -1891.724399 -1904.935346 -1916.196623 -1755.051057
39419    gdb_39420                C1C2OCCC3OC3C12       2.44171    1.999690    1.383280   2.6274   74.63 -0.2353  0.0802  0.3156   977.2662  0.160972 -422.986193 -422.978861 -422.977917 -423.017678  29.525 -1836.656720 -1848.942718 -1859.611626 -1706.902919
39420    gdb_39421                C1C2OCCN3CC3C12       2.45398    1.910930    1.359780   1.8303   78.30 -0.2153  0.0776  0.2929  1003.1938  0.173446 -403.083712 -403.076291 -403.075346 -403.115221  30.320 -1885.579831 -1898.698534 -1909.959811 -1749.103526
39421    gdb_39422                C1C2OCOC3CC3C12       2.49997    2.006340    1.423450   0.7101   74.25 -0.2308  0.0860  0.3168   959.4295  0.161517 -422.983040 -422.975946 -422.975002 -423.014096  29.412 -1834.678184 -1847.113530 -1857.782438 -1704.655181
39422    gdb_39423                C1CC2NC2C2NC2C1       2.34727    1.880590    1.315520   2.2469   81.41 -0.2369  0.0689  0.3058  1040.5115  0.187203 -383.224858 -383.217411 -383.216467 -383.256361  30.784 -1961.879278 -1975.870219 -1987.725119 -1818.661644
39423    gdb_39424                C1CC2NC2C2OC2C1       2.39693    1.904620    1.334020   2.9955   77.57 -0.2419  0.0710  0.3129  1015.2008  0.174303 -403.109757 -403.102373 -403.101429 -403.141276  30.049 -1901.923303 -1915.065224 -1926.327128 -1765.453273
39424    gdb_39425                C1CC2OC2C2OC2C1       2.41031    1.922810    1.343950   3.0351   73.41 -0.2588  0.0672  0.3260   993.5980  0.161512 -422.992371 -422.985065 -422.984120 -423.023884  29.317 -1840.533470 -1852.835784 -1863.504065 -1710.797239
39425    gdb_39426                C1OCC2NC2C2NC12       2.42581    1.938840    1.294440   2.2107   74.92 -0.2399  0.0611  0.3010  1003.9978  0.162985 -419.139850 -419.132608 -419.131664 -419.171312  29.303 -1772.202760 -1784.544607 -1795.213515 -1642.074336
39426    gdb_39427                C1OCC2OC2C2NC12       2.47137    1.965810    1.313400   2.2251   71.27 -0.2461  0.0631  0.3092   978.8292  0.150189 -439.025147 -439.018018 -439.017074 -439.056515  28.500 -1712.496534 -1724.020737 -1734.096649 -1589.046688
39427    gdb_39428                C1OCC2OC2C2OC12       2.48734    1.987750    1.325920   2.2673   67.19 -0.2529  0.0502  0.3031   956.5102  0.137320 -458.906464 -458.899405 -458.898461 -458.937832  27.793 -1650.292822 -1660.972397 -1670.455313 -1533.580540
39428    gdb_39429                C1C2CCCC3CCC123       2.28600    1.861040    1.283390   0.1954   88.78 -0.2515  0.0890  0.3405  1093.3072  0.209096 -351.153096 -351.145358 -351.144414 -351.184903  32.376 -2214.056320 -2229.643016 -2242.683908 -2058.274701
39429    gdb_39430                C1C2CCCC3COC123       2.36173    1.896390    1.296140   1.7841   81.25 -0.2182  0.0757  0.2939  1047.6879  0.185318 -387.072346 -387.064893 -387.063949 -387.103917  30.762 -2027.051735 -2041.039538 -2052.894438 -1884.236962
39430    gdb_39431                C1C2CCCC3OCC123       2.30972    1.933930    1.302320   1.6628   81.60 -0.2378  0.0769  0.3147  1045.1826  0.185391 -387.074407 -387.066953 -387.066009 -387.106001  30.620 -2028.345031 -2042.332207 -2054.187107 -1885.544691
39431    gdb_39432                C1C2CCOC3CCC123       2.34596    1.950700    1.325660   1.2971   81.80 -0.2351  0.0838  0.3190  1035.3394  0.185279 -387.073482 -387.066027 -387.065082 -387.105053  30.840 -2027.764586 -2041.751134 -2053.605406 -1884.949812
39432    gdb_39433                C1C2CCOC3COC123       2.41915    1.991980    1.338660   1.1365   74.45 -0.2265  0.0714  0.2979   990.1398  0.161181 -422.990673 -422.983448 -422.982504 -423.022084  29.349 -1839.467960 -1851.821102 -1862.490010 -1709.667723
39433    gdb_39434                C1C2COCC3CCC123       2.37653    1.922060    1.329660   1.1454   81.88 -0.2448  0.0846  0.3293  1033.0946  0.185504 -387.070318 -387.062940 -387.061995 -387.101812  30.535 -2025.779147 -2039.814013 -2051.668286 -1882.916056
39434    gdb_39435                C1C2COCC3COC123       2.46097    1.949250    1.338560   1.5608   74.36 -0.2266  0.0715  0.2981   989.9542  0.161429 -422.988238 -422.981072 -422.980128 -423.019625  29.074 -1837.939976 -1850.330141 -1860.999049 -1708.124679
39435    gdb_39436                C1C2COCC3OCC123       2.40529    1.981540    1.330430   2.4294   74.69 -0.2397  0.0680  0.3077   993.3103  0.161479 -422.988781 -422.981612 -422.980668 -423.020202  28.906 -1838.280713 -1850.668996 -1861.337904 -1708.486751
39436    gdb_39437                C1C2OCCC3CCC123       2.40148    1.911160    1.321290   1.4148   81.94 -0.2398  0.0896  0.3294  1034.9731  0.185091 -387.070783 -387.063341 -387.062397 -387.102309  30.824 -2026.070939 -2040.065644 -2051.920545 -1883.227928
39437    gdb_39438                C1C2OCCC3COC123       2.48253    1.944840    1.334230   1.9026   74.37 -0.2217  0.0726  0.2943   990.4160  0.161124 -422.988281 -422.981069 -422.980125 -423.019670  29.302 -1837.966958 -1850.328258 -1860.997166 -1708.152917
39438    gdb_39439                C1C2OCCC3OCC123       2.43906    1.976310    1.343440   0.6717   74.80 -0.2420  0.0760  0.3179   986.9417  0.161260 -422.991285 -422.984089 -422.983144 -423.022680  29.122 -1839.851995 -1852.223335 -1862.891616 -1710.041719
39439    gdb_39440                C1C2OCOC3CCC123       2.47245    2.002240    1.363860   1.8715   74.51 -0.2490  0.0807  0.3297   978.4568  0.161459 -422.996682 -422.989567 -422.988623 -423.027968  29.106 -1843.238662 -1855.660830 -1866.329738 -1713.359986
39440    gdb_39441                C1C2OCOC3COC123       2.54994    2.044290    1.377890   0.5797   67.17 -0.2342  0.0643  0.2985   933.9552  0.137307 -458.911801 -458.904902 -458.903957 -458.942960  27.643 -1653.641837 -1664.421814 -1673.904103 -1536.798406
39441    gdb_39442                C1CC23NC2CCOC13       2.40486    1.949350    1.328930   1.2047   78.04 -0.2420  0.0777  0.3197  1013.2021  0.174076 -403.117607 -403.110334 -403.109390 -403.149009  29.940 -1906.849249 -1920.060823 -1931.322727 -1770.305800
39442    gdb_39443                C1CC23NC2COCC13       2.43548    1.915440    1.328720   1.1120   78.13 -0.2432  0.0752  0.3183  1013.0106  0.174207 -403.113520 -403.106309 -403.105365 -403.144873  29.683 -1904.284620 -1917.535100 -1928.797004 -1767.710423
39443    gdb_39444                C1CC23OC2CCCC13       2.39160    1.860640    1.288890   1.9145   81.26 -0.2518  0.0797  0.3315  1054.2186  0.185274 -387.083371 -387.075939 -387.074994 -387.114896  30.781 -2033.970022 -2047.971003 -2059.825275 -1891.126383
39444    gdb_39445                C1CC23OC2CCOC13       2.44888    1.957860    1.330010   2.0786   74.35 -0.2468  0.0686  0.3154   996.3629  0.161239 -423.001633 -422.994464 -422.993520 -423.032948  29.298 -1846.345459 -1858.733741 -1869.402649 -1716.484981
39445    gdb_39446                C1CC23OC2COCC13       2.48595    1.916770    1.333720   1.0788   74.44 -0.2530  0.0675  0.3205   995.5844  0.161457 -422.998289 -422.991167 -422.990223 -423.029587  29.046 -1844.247068 -1856.664844 -1867.333752 -1714.375923
39446    gdb_39447                C1N2CCCC3OCC123       2.35626    2.007540    1.340410   1.8099   78.41 -0.2298  0.0753  0.3051  1008.1686  0.173472 -403.111737 -403.104430 -403.103486 -403.143245  29.752 -1903.165771 -1916.356010 -1927.617914 -1766.688839
39447    gdb_39448                C1N2CCOC3CCC123       2.37806    2.032620    1.359280   0.3370   78.58 -0.2250  0.0747  0.2997  1000.5746  0.173306 -403.109036 -403.101721 -403.100777 -403.140519  30.011 -1901.470869 -1914.656088 -1925.917992 -1764.978249
39448    gdb_39449                C1OC2CCCC3NC123       2.36537    1.931330    1.300690   1.8831   77.80 -0.2419  0.0692  0.3111  1024.6073  0.173977 -403.117000 -403.109664 -403.108720 -403.148551  29.847 -1906.468351 -1919.640392 -1930.902296 -1770.018401
39449    gdb_39450                C1OC2CCCC3OC123       2.41162    1.932200    1.305220   1.4455   74.15 -0.2511  0.0725  0.3236  1007.3251  0.161225 -423.000588 -422.993351 -422.992407 -423.032070  29.188 -1845.689712 -1858.035324 -1868.704232 -1715.934028
39450    gdb_39451                C1OC2COCC3NC123       2.46351    1.977340    1.329060   1.7395   70.99 -0.2489  0.0586  0.3075   973.0443  0.150085 -439.030111 -439.023092 -439.022148 -439.061425  28.097 -1715.611489 -1727.204717 -1737.280629 -1592.127757
39451    gdb_39452                C1OC2COCC3OC123       2.51334    1.977430    1.335240   0.7382   67.36 -0.2533  0.0566  0.3099   955.5049  0.137282 -458.912643 -458.905710 -458.904766 -458.943898  27.485 -1654.170200 -1664.928842 -1674.411758 -1537.387010
39452    gdb_39453                 C1C2CC=CCCOC12       2.45164    1.674810    1.112900   0.9543   84.21 -0.2277  0.0193  0.2471  1135.2957  0.184789 -387.074351 -387.066486 -387.065542 -387.106311  32.022 -2028.309891 -2042.039160 -2053.894060 -1885.739219
39453    gdb_39454                 C1C2CCCC=CCC12       2.21078    1.703890    1.155700   0.2189   90.33 -0.2350  0.0197  0.2547  1161.3889  0.209066 -351.150400 -351.142225 -351.141280 -351.182773  33.466 -2212.364556 -2227.677030 -2240.717295 -2056.938106
39454    gdb_39455                 C1C2CCCN=COC12       2.42867    1.783390    1.204660   2.2139   79.63 -0.2357  0.0247  0.2604  1069.0129  0.173665 -403.137322 -403.129655 -403.128711 -403.169194  30.798 -1919.220589 -1932.184925 -1943.446829 -1782.972070
39455    gdb_39456                 C1C2CCOC=NCC12       2.34001    1.860110    1.254380   2.2230   79.05 -0.2477  0.0049  0.2527  1049.4851  0.173602 -403.129614 -403.121862 -403.120918 -403.161654  30.784 -1914.383749 -1927.294747 -1938.556651 -1778.240652
39456    gdb_39457                 C1C2CN=COCCN12       2.59085    1.737120    1.158130   1.7179   76.56 -0.2335  0.0030  0.2365  1062.9224  0.161466 -419.168351 -419.160711 -419.159767 -419.200246  30.097 -1790.087394 -1802.179493 -1812.848401 -1660.230682
39457    gdb_39458                 C1C2CN=COCOC12       2.62463    1.778400    1.180540   1.7804   72.61 -0.2548  0.0017  0.2565  1034.1626  0.149573 -439.060107 -439.052658 -439.051713 -439.091870  29.283 -1734.434248 -1745.757648 -1755.832933 -1611.232269
39458    gdb_39459                 C1C2COCC=CCC12       2.51033    1.671770    1.183940   1.0480   83.74 -0.2352  0.0190  0.2542  1105.2160  0.185002 -387.070407 -387.062463 -387.061519 -387.102720  31.839 -2025.834995 -2039.514692 -2051.369592 -1883.485834
39459    gdb_39460                 C1C2COCC=CCN12       2.60255    1.705570    1.222370   1.2985   80.54 -0.2149  0.0083  0.2232  1064.6751  0.173085 -403.102182 -403.094401 -403.093457 -403.134256  30.929 -1897.169923 -1910.062722 -1921.324626 -1761.048160
39460    gdb_39461                 C1C2NCCN=COC12       2.48843    1.845940    1.233730   2.8317   76.88 -0.2270  0.0291  0.2561  1033.9241  0.162180 -419.175658 -419.168140 -419.167196 -419.207354  30.117 -1794.672602 -1806.841257 -1817.510165 -1664.691016
39461    gdb_39462                 C1C2OCCN=COC12       2.63897    1.790960    1.190500   1.6425   73.15 -0.2461  0.0000  0.2461  1032.9090  0.148647 -439.047876 -439.040320 -439.039376 -439.079703  29.649 -1726.759186 -1738.015442 -1748.091354 -1603.597367
39462    gdb_39463                 C1CC2NC2CN=CO1       2.47344    1.752100    1.144130   2.6781   75.95 -0.2473  0.0049  0.2521  1070.9124  0.162151 -419.176869 -419.169235 -419.168291 -419.208799  30.116 -1795.432516 -1807.528379 -1818.197287 -1665.597766
39463    gdb_39464                 C1CC2OC2CN=CO1       2.49534    1.760990    1.150890   2.4892   71.84 -0.2546 -0.0035  0.2511  1048.6185  0.149304 -439.058709 -439.051152 -439.050208 -439.090625  29.411 -1733.556991 -1744.812620 -1754.888532 -1610.451020
39464    gdb_39465                 C1CC=CCC2OC2C1       2.09146    1.910830    1.262340   1.4767   82.90 -0.2395  0.0188  0.2583  1079.0793  0.185061 -387.075095 -387.067096 -387.066152 -387.107523  31.878 -2028.776758 -2042.421941 -2054.276841 -1886.499759
39465    gdb_39466                 C1OCC2NC2CC=C1       2.40190    1.699010    1.108330   1.3670   79.69 -0.2380  0.0056  0.2436  1114.4774  0.173976 -403.111638 -403.103972 -403.103027 -403.143488  30.961 -1903.103648 -1916.068611 -1927.329888 -1766.841323
39466    gdb_39467                 C1OCC2OC2CC=C1       2.41770    1.710470    1.115040   1.5906   75.59 -0.2483 -0.0030  0.2453  1091.8431  0.161141 -422.993378 -422.985787 -422.984843 -423.025219  30.257 -1841.165372 -1853.288846 -1863.957754 -1711.634964
39467    gdb_39468                 C1C2CCCCC1C=C2       2.17350    1.958750    1.433090   0.1534   88.69 -0.2331  0.0258  0.2589  1045.2606  0.210844 -351.185011 -351.177633 -351.176689 -351.216211  31.554 -2234.083270 -2249.895869 -2262.936761 -2077.920752
39468    gdb_39469                 C1C2CCCOC1C=C2       2.23754    2.047850    1.491480   1.4507   81.65 -0.2342  0.0141  0.2483   985.9926  0.186525 -387.103837 -387.096672 -387.095728 -387.134900  30.217 -2046.812621 -2060.981147 -2072.836047 -1903.679073
39469    gdb_39470                 C1C2CCOCC1C=C2       2.28524    2.019800    1.500310   1.1002   82.08 -0.2353  0.0241  0.2594   983.8251  0.186824 -387.102895 -387.095811 -387.094867 -387.133896  29.893 -2046.221508 -2060.440862 -2072.295762 -1903.049054
39470    gdb_39471                 C1C2COCOC1C=C2       2.35567    2.116140    1.565710   2.0037   74.63 -0.2440  0.0107  0.2547   925.0494  0.163001 -423.028416 -423.021638 -423.020694 -423.059185  28.316 -1863.152032 -1875.785671 -1886.454579 -1732.948935
39471    gdb_39472                 C1C2OCCOC1C=C2       2.28573    2.156200    1.555180   0.6883   74.73 -0.2381  0.0002  0.2383   927.6079  0.162679 -423.021673 -423.014828 -423.013884 -423.052462  28.649 -1858.920739 -1871.512335 -1882.181243 -1728.730192
39472    gdb_39473               C1CC2OC(CO1)C=C2       2.39828    2.094030    1.538820   0.5949   75.21 -0.2346  0.0145  0.2491   933.4333  0.162437 -423.028313 -423.021390 -423.020446 -423.059285  28.572 -1863.087399 -1875.630049 -1886.298957 -1733.011686
39473    gdb_39474               C1CCC2OC(C1)C=C2       2.28037    2.029820    1.469500   1.3944   81.83 -0.2320  0.0165  0.2485   993.8246  0.186430 -387.111341 -387.104128 -387.103184 -387.142511  30.227 -2051.521449 -2065.659854 -2077.514754 -1908.455044
39474    gdb_39475               C1COC2OC(C1)C=C2       2.35250    2.131970    1.532500   1.9803   74.51 -0.2410  0.0061  0.2470   934.2491  0.162448 -423.037347 -423.030409 -423.029465 -423.068309  28.713 -1868.756315 -1881.289552 -1891.958460 -1738.674327
39475    gdb_39476                 C1C2C=CCOCCN12       2.39448    1.733310    1.227630   1.0451   81.10 -0.2154 -0.0054  0.2100  1067.7071  0.173108 -403.093429 -403.085551 -403.084607 -403.125640  31.196 -1891.677336 -1904.509268 -1915.771172 -1755.641543
39476    gdb_39477                 C1C2CCCCC=CC12       2.20915    1.664280    1.165570   0.4477   90.85 -0.2187  0.0191  0.2378  1165.5958  0.209291 -351.146148 -351.137918 -351.136974 -351.178584  33.558 -2209.696387 -2224.974349 -2238.015241 -2054.309471
39477    gdb_39478                 C1C2CCCOC=NC12       2.54799    1.721460    1.163700   2.3008   80.02 -0.2339  0.0056  0.2395  1087.3367  0.173067 -403.134757 -403.127018 -403.126074 -403.166646  31.031 -1917.611028 -1930.530183 -1941.792088 -1781.373177
39478    gdb_39479                 C1C2CCOCC=CC12       2.32470    1.696250    1.205610   1.6707   83.58 -0.2308  0.0049  0.2357  1101.4122  0.185495 -387.061590 -387.053680 -387.052736 -387.093661  31.949 -2020.302249 -2034.003280 -2045.858180 -1877.801230
39479    gdb_39480                 C1C2COCCC=CC12       2.29705    1.736840    1.205390   1.1495   84.35 -0.2229  0.0150  0.2379  1104.4995  0.185232 -387.064412 -387.056440 -387.055496 -387.096744  31.927 -2022.073079 -2035.735205 -2047.590105 -1879.735840
39480    gdb_39481                 C1C2COCOC=NC12       2.59306    1.799810    1.192100   1.0329   72.79 -0.2426 -0.0050  0.2376  1030.4750  0.149448 -439.058213 -439.050781 -439.049837 -439.089931  29.293 -1733.245746 -1744.579814 -1754.655726 -1610.015529
39481    gdb_39482                 C1C2NCCOC=NC12       2.60031    1.790750    1.195030   2.7874   77.24 -0.2162  0.0103  0.2265  1049.3068  0.161695 -419.173585 -419.165987 -419.165042 -419.205334  30.408 -1793.371776 -1805.490230 -1816.158511 -1663.423448
39482    gdb_39483                 C1C2OCCCC=CC12       2.38485    1.718850    1.211780   0.9089   84.83 -0.2207  0.0160  0.2367  1099.1394  0.185107 -387.070008 -387.062120 -387.061175 -387.102046  31.962 -2025.584619 -2039.299456 -2051.153729 -1883.062893
39483    gdb_39484                 C1C2OCCOC=NC12       2.61136    1.838310    1.213140   2.2238   73.76 -0.2254  0.0027  0.2281  1023.0386  0.148766 -439.050000 -439.042508 -439.041564 -439.081755  29.534 -1728.092015 -1739.388432 -1749.464344 -1604.885015
39484    gdb_39485                 C1C2OCOCC=CC12       2.48927    1.763710    1.247820   2.1090   77.17 -0.2359 -0.0003  0.2356  1038.5281  0.161554 -422.991429 -422.983867 -422.982922 -423.023209  30.206 -1839.942357 -1852.084028 -1862.752309 -1710.373671
39485    gdb_39486                 C1CC2NC2C=CCO1       2.23283    1.853810    1.256570   2.5997   80.54 -0.2318  0.0057  0.2375  1057.5962  0.174024 -403.111471 -403.103735 -403.102791 -403.143398  31.046 -1902.998854 -1915.919891 -1927.181795 -1766.784847
39486    gdb_39487                 C1CC2OC2C=CCO1       2.26811    1.895900    1.281830   1.6999   76.75 -0.2408 -0.0056  0.2353  1027.5833  0.161264 -422.996570 -422.988972 -422.988028 -423.028354  30.222 -1843.168381 -1855.287462 -1865.956370 -1713.602205
39487    gdb_39488                 C1CC=CC2NC2CO1       2.24891    1.855780    1.285740   1.4345   80.89 -0.2243  0.0109  0.2352  1051.2775  0.173988 -403.110269 -403.102566 -403.101622 -403.142258  30.917 -1902.244588 -1915.186333 -1926.448237 -1766.069487
39488    gdb_39489                 C1CC=CC2OC2CO1       2.25975    1.902720    1.314930   0.5767   77.18 -0.2351 -0.0004  0.2347  1021.9463  0.161047 -422.996052 -422.988432 -422.987487 -423.027983  30.202 -1842.843331 -1854.948607 -1865.616887 -1713.369399
39489    gdb_39490                 C1CCC2NC2C=CC1       2.13350    1.816690    1.231850   1.4066   87.55 -0.2226  0.0201  0.2427  1112.4231  0.198081 -367.195771 -367.187832 -367.186888 -367.227727  32.531 -2092.231095 -2106.802482 -2119.250378 -1942.920349
39490    gdb_39491                 C1CCC2OC2C=CC1       2.16563    1.859880    1.255210   1.4816   83.72 -0.2363  0.0089  0.2453  1082.2400  0.185235 -387.081493 -387.073654 -387.072710 -387.113390  31.754 -2032.791560 -2046.537145 -2058.392045 -1890.181355
39491    gdb_39492                  C1C2CCCCCCC12       2.03193    1.662610    1.166360   0.1576   90.94 -0.2564  0.0737  0.3301  1206.8837  0.233143 -352.348449 -352.339899 -352.338955 -352.381077  35.031 -2336.299466 -2353.153730 -2367.380614 -2167.662070
39492    gdb_39493                  C1C2CCCCCOC12       2.15995    1.745730    1.237630   0.9880   84.26 -0.2260  0.0794  0.3054  1128.2711  0.208828 -388.268375 -388.260137 -388.259193 -388.300651  33.594 -2149.719077 -2164.991391 -2178.032283 -1993.975736
39493    gdb_39494                  C1C2CCCCOCC12       2.28048    1.675180    1.161100   1.1864   85.17 -0.2422  0.0811  0.3233  1154.9886  0.208981 -388.280489 -388.272305 -388.271361 -388.312909  33.238 -2157.320721 -2172.626921 -2185.667813 -2001.667741
39494    gdb_39495                  C1C2CCCOCCC12       2.11123    1.784670    1.246030   1.1624   84.60 -0.2448  0.0777  0.3225  1124.3529  0.209175 -388.273426 -388.265178 -388.264234 -388.306000  33.257 -2152.888625 -2168.154664 -2181.195556 -1997.332282
39495    gdb_39496                  C1C2CCCOCCN12       2.32585    1.679650    1.165840   1.0019   82.00 -0.2169  0.0866  0.3035  1127.8139  0.196911 -404.306495 -404.298366 -404.297421 -404.338909  32.592 -2025.035549 -2039.487081 -2051.934350 -1875.756178
39496    gdb_39497                  C1C2CCCOCOC12       2.22722    1.873050    1.318630   0.5080   77.58 -0.2383  0.0843  0.3226  1051.6166  0.185448 -424.201938 -424.194097 -424.193153 -424.234056  31.520 -1971.696029 -1985.439731 -1997.294631 -1828.968479
39497    gdb_39498                  C1C2CCOCCOC12       2.27374    1.771090    1.271870   1.7271   77.57 -0.2227  0.0735  0.2962  1069.6686  0.184821 -424.183318 -424.175350 -424.174406 -424.215376  32.041 -1960.011811 -1973.675820 -1985.530720 -1817.246611
39498    gdb_39499                  C1C2CCOCOCC12       2.42513    1.721180    1.208100   0.5517   78.36 -0.2568  0.0871  0.3439  1089.8840  0.185348 -424.208679 -424.200799 -424.199854 -424.240965  31.425 -1975.926067 -1989.645296 -2001.499569 -1833.303939
39499    gdb_39500                  C1C2COCCCCN12       2.27147    1.711460    1.165560   1.4574   81.78 -0.2184  0.0811  0.2995  1127.8719  0.197192 -404.306611 -404.298530 -404.297586 -404.338944  32.489 -2025.108340 -2039.589993 -2052.037889 -1875.778141
39500    gdb_39501                  C1C2COCCCOC12       2.32889    1.794230    1.218860   2.1685   78.75 -0.2281  0.0792  0.3074  1086.3584  0.184489 -424.196734 -424.188795 -424.187851 -424.228961  31.770 -1968.430472 -1982.112678 -1993.967578 -1825.771321
39501    gdb_39502                  C1C2COCCOCC12       2.33179    1.753500    1.200190   1.5674   78.18 -0.2308  0.0805  0.3114  1090.9456  0.185241 -424.196381 -424.188505 -424.187561 -424.228499  31.586 -1968.208961 -1981.930701 -1993.785601 -1825.481412
39502    gdb_39503                  C1C2COCOCCN12       2.38888    1.759720    1.206580   1.8108   74.64 -0.2261  0.0809  0.3070  1064.0422  0.173522 -440.229791 -440.222026 -440.221082 -440.261887  30.756 -1840.569866 -1853.472078 -1864.733982 -1704.205885
39503    gdb_39504                  C1C2OCCCCOC12       2.34533    1.777570    1.217990   1.0788   78.33 -0.2193  0.0775  0.2968  1085.7032  0.184545 -424.194526 -424.186595 -424.185650 -424.226664  31.985 -1967.044932 -1980.732158 -1992.586431 -1824.329933
39504    gdb_39505                  C1C2OCCOCOC12       2.47389    1.816980    1.254060   1.6862   71.26 -0.2281  0.0727  0.3008  1025.8826  0.160854 -460.115946 -460.108329 -460.107385 -460.147837  30.246 -1781.402042 -1793.508573 -1804.177481 -1651.646986
39505    gdb_39506                  C1CC2NC2COCO1       2.28569    1.859440    1.320940   1.6756   74.68 -0.2359  0.0688  0.3047  1031.9065  0.173967 -440.245429 -440.237641 -440.236697 -440.277596  30.667 -1850.382851 -1863.270631 -1874.532535 -1714.063424
39506    gdb_39507                  C1CC2OC2COCO1       2.45900    1.761180    1.223580   1.6896   70.99 -0.2540  0.0824  0.3364  1042.7635  0.161228 -460.135462 -460.127860 -460.126916 -460.167497  29.791 -1793.648508 -1805.764452 -1816.433360 -1663.983813
39507    gdb_39508                  C1CCC2NC2COC1       2.13737    1.807780    1.273480   1.2751   81.49 -0.2333  0.0674  0.3007  1094.5043  0.197751 -404.318008 -404.309949 -404.309005 -404.350215  32.472 -2032.260060 -2046.755518 -2059.203414 -1882.850795
39508    gdb_39509                  C1CCC2OC2COC1       2.31495    1.710700    1.177370   2.7008   77.76 -0.2449  0.0781  0.3230  1106.4411  0.184837 -424.207594 -424.199667 -424.198723 -424.239836  31.622 -1975.245220 -1988.934956 -2000.789856 -1832.595481
39509    gdb_39510                  C1CCCC2OC2CC1       2.16708    1.650050    1.124880   1.8614   84.28 -0.2525  0.0768  0.3293  1177.4356  0.208917 -388.286507 -388.278249 -388.277305 -388.319077  33.313 -2161.097070 -2176.356834 -2189.397726 -2005.538217
39510    gdb_39511                  C1COCC2NC2CO1       2.35491    1.773390    1.206320   2.6046   74.79 -0.2325  0.0677  0.3002  1067.2313  0.173868 -440.237713 -440.229976 -440.229032 -440.269775  30.728 -1845.540992 -1858.460775 -1869.722679 -1709.155676
39511    gdb_39512                  C1COCC2OC2CO1       2.37160    1.787130    1.215640   2.4250   70.85 -0.2417  0.0753  0.3170  1044.8165  0.160982 -460.120226 -460.112574 -460.111630 -460.152223  30.018 -1784.087781 -1796.172349 -1806.841257 -1654.399241
39512    gdb_39513                  C1COCCC2OC2C1       2.29914    1.709060    1.179870   1.2430   77.75 -0.2511  0.0778  0.3289  1105.9459  0.184777 -424.206892 -424.198869 -424.197924 -424.239365  31.720 -1974.804708 -1988.434204 -2000.288476 -1832.299925
39513    gdb_39514              C1C=C2C=CCC3C1C23       2.99920    1.916990    1.534570   0.5385   84.30 -0.2142  0.0079  0.2221   924.7743  0.162685 -348.735392 -348.728836 -348.727892 -348.765822  28.172 -1952.628540 -1965.402741 -1976.071649 -1822.724765
39514    gdb_39515              C1C=C2CC=CC3C1C23       2.91074    1.944570    1.525330   0.2708   85.53 -0.2060  0.0143  0.2203   930.2554  0.162977 -348.740979 -348.734489 -348.733545 -348.771339  27.975 -1956.134433 -1968.950050 -1979.618958 -1826.186732
39515    gdb_39516              C1C=C2CC=CC3C2N13       2.96747    1.990760    1.570380   1.7943   81.50 -0.2142  0.0013  0.2155   897.4923  0.150859 -364.772708 -364.766292 -364.765347 -364.803025  27.298 -1827.440495 -1839.413367 -1849.488651 -1703.843185
39516    gdb_39517              C1N=C2NC=NC3C1C23       3.10622    2.108340    1.608160   1.3580   73.27 -0.2359 -0.0205  0.2155   841.4506  0.128677 -396.897310 -396.891287 -396.890343 -396.927363  25.310 -1608.421029 -1618.862151 -1627.752071 -1497.412804
39517    gdb_39518               C1C=C2CCCC3C1C23       2.85575    1.825910    1.469760   0.5242   86.66 -0.2162  0.0192  0.2354   983.6464  0.186966 -349.951773 -349.944906 -349.943962 -349.982535  29.497 -2088.066945 -2102.423096 -2114.277996 -1945.000541
39518    gdb_39519               C1C=C2CCOC3C1C23       2.94621    1.924220    1.544080   0.8977   79.96 -0.2190  0.0111  0.2301   923.4800  0.162743 -385.865769 -385.859126 -385.858182 -385.896427  27.948 -1897.765429 -1910.484408 -1921.153316 -1767.748701
39519    gdb_39520               C1C=C2COCC3C1C23       3.00672    1.854390    1.500980   1.4169   79.46 -0.2309  0.0011  0.2321   932.0786  0.163043 -385.863283 -385.856689 -385.855745 -385.893864  27.848 -1896.205441 -1908.955169 -1919.624077 -1766.140396
39520    gdb_39521               C1C=C2COCC3C2N13       3.05999    1.897910    1.542130   1.1543   75.67 -0.2356 -0.0097  0.2259   900.0442  0.150988 -401.895953 -401.889450 -401.888506 -401.926469  27.129 -1768.101989 -1780.019640 -1790.095552 -1644.373529
39521    gdb_39522               C1N=C2COCC3C1N23       3.15984    1.942380    1.558650   1.9981   71.28 -0.2440 -0.0144  0.2296   876.5609  0.140075 -417.967384 -417.961055 -417.960111 -417.997824  25.925 -1664.321413 -1675.459070 -1684.941986 -1546.922637
39522    gdb_39523               C1N=C2NCCN3C1C23       3.02418    2.011590    1.568490   1.0314   75.40 -0.2177  0.0021  0.2198   885.9421  0.152563 -398.084921 -398.078558 -398.077613 -398.115239  26.865 -1725.806000 -1737.810874 -1747.886159 -1601.593103
39523    gdb_39524               C1N=C2OCCC3C1C23       3.01234    1.955310    1.543950   3.3513   74.52 -0.2398  0.0012  0.2410   899.7046  0.151308 -401.925369 -401.918897 -401.917953 -401.955904  27.049 -1786.560794 -1798.497897 -1808.573809 -1662.844257
39524    gdb_39525               C1N=C2OCCC3C1N23       3.14188    1.991080    1.561710   3.6152   70.92 -0.2372  0.0062  0.2434   874.8860  0.139995 -417.975598 -417.969292 -417.968348 -418.006047  25.920 -1669.475772 -1680.627862 -1690.110778 -1552.082643
39525    gdb_39526               C1N=C2OCCN3C1C23       3.06682    2.031630    1.600670   2.0038   71.25 -0.2319 -0.0092  0.2227   862.7044  0.139324 -417.956506 -417.950199 -417.949254 -417.986860  26.206 -1657.495370 -1668.646832 -1678.129121 -1540.042628
39526    gdb_39527               C1N=C2OCOC3C1C23       3.12765    2.051390    1.597060   3.3962   67.73 -0.2456 -0.0095  0.2361   846.8840  0.127143 -437.841100 -437.834915 -437.833971 -437.871427  25.456 -1597.348005 -1607.687471 -1616.577391 -1486.615884
39527    gdb_39528         C1C=CC23C4C5C(C24)C135       3.64440    1.953050    1.574560   0.1903   81.85 -0.2011  0.0146  0.2157   864.7870  0.137620 -347.432430 -347.426377 -347.425433 -347.462408  26.253 -1762.859779 -1774.172511 -1783.655427 -1646.043331
39528    gdb_39529         C1C=CC23C4C5C(N24)C135       3.74813    1.978080    1.592270   2.1912   77.31 -0.2041  0.0002  0.2043   841.4589  0.126078 -363.473946 -363.468018 -363.467074 -363.503856  25.304 -1640.307271 -1650.809262 -1659.699182 -1529.825526
39529    gdb_39530           C1C=CC23C4C2N2C4C132       3.74962    1.978890    1.593260   1.8871   77.65 -0.2016  0.0043  0.2059   841.0316  0.126017 -363.474269 -363.468335 -363.467391 -363.504187  25.339 -1640.509956 -1651.008182 -1659.898102 -1530.033232
39530    gdb_39531         O1C=NC23C4C5C(C24)C135       3.85198    2.074390    1.685290   1.4291   68.60 -0.2135 -0.0055  0.2080   780.8878  0.102139 -399.400144 -399.394590 -399.393646 -399.429712  23.653 -1457.662619 -1466.621565 -1474.325493 -1360.081204
39531    gdb_39532              C1C=CC23C=CCC2C13       3.93241    1.476870    1.248610   0.2782   85.98 -0.2058  0.0186  0.2244  1039.0535  0.162150 -348.764184 -348.757419 -348.756475 -348.794870  28.701 -1970.695780 -1983.338831 -1994.007739 -1840.952646
39532    gdb_39533              C1C=CC23C=CCN2C13       4.01065    1.539290    1.287060   1.2750   82.43 -0.2048  0.0072  0.2120  1000.8555  0.150028 -364.800245 -364.793611 -364.792667 -364.830798  28.012 -1844.720210 -1856.556285 -1866.632197 -1721.270992
39533    gdb_39534              C1C=CC23N=COC2C13       4.18008    1.564590    1.305040   1.5899   73.06 -0.2257  0.0096  0.2353   950.1877  0.126971 -400.751106 -400.744830 -400.743886 -400.781463  25.940 -1677.551813 -1687.834803 -1696.724723 -1567.094541
39534    gdb_39535              C1C=CC23CC=CC2C13       3.93139    1.489480    1.254090   0.1096   85.68 -0.2114  0.0163  0.2277  1032.2042  0.162130 -348.765257 -348.758509 -348.757565 -348.795924  28.641 -1971.369097 -1984.022816 -1994.691724 -1841.614041
39535    gdb_39536              C1C=CC23CC=CC2N13       4.02352    1.541460    1.293100   1.2976   82.23 -0.2049  0.0070  0.2119   995.9867  0.150014 -364.800369 -364.793739 -364.792794 -364.830918  27.988 -1844.798021 -1856.636606 -1866.711891 -1721.346293
39536    gdb_39537              C1C=CC23CN=CN2C13       4.15712    1.545690    1.293300   2.2885   77.45 -0.2337 -0.0026  0.2310   973.4907  0.139007 -380.862489 -380.856019 -380.855075 -380.892995  26.739 -1735.174709 -1746.224515 -1755.707431 -1618.073372
39537    gdb_39538              C1C=CC23OC=NC2C13       4.17466    1.581090    1.313350   1.6841   73.32 -0.2269  0.0025  0.2294   945.5381  0.127057 -400.751134 -400.744873 -400.743929 -400.781481  25.865 -1677.569383 -1687.861786 -1696.751706 -1567.105836
39538    gdb_39539              C1C=CC2C3OC=NC123       4.17367    1.580870    1.314070   1.3045   72.92 -0.2244  0.0109  0.2354   942.3796  0.127065 -400.753492 -400.747252 -400.746307 -400.783815  25.836 -1679.049049 -1689.354629 -1698.243922 -1568.570442
39539    gdb_39540                C1C=CC2=CCCCC12       3.27354    1.447180    1.057500   0.3590   93.24 -0.2024 -0.0051  0.1973  1167.0651  0.186500 -349.997411 -349.990037 -349.989093 -350.028971  30.456 -2116.705201 -2130.743205 -2142.598105 -1974.139549
39540    gdb_39541                C1C=CC2=CCCOC12       3.37402    1.529930    1.107320   0.8576   86.22 -0.2106 -0.0130  0.1976  1096.8374  0.162436 -385.913475 -385.906361 -385.905417 -385.944849  28.922 -1927.701373 -1940.124796 -1950.793704 -1798.133942
39541    gdb_39542                C1C=CC2=CCOCC12       3.46629    1.466770    1.081050   1.4265   86.13 -0.2103 -0.0128  0.1974  1108.9503  0.162480 -385.912105 -385.904964 -385.904020 -385.943525  28.886 -1926.841686 -1939.248166 -1949.917074 -1797.303120
39542    gdb_39543           C1C=CC2C3C4C(C13)N24       3.27708    2.028460    1.618000   1.8897   78.34 -0.2272  0.0109  0.2381   866.8556  0.151558 -364.758768 -364.752768 -364.751824 -364.788748  26.008 -1818.693019 -1830.926935 -1841.002847 -1694.884239
39543    gdb_39544             C1C=CC2C3C4C1C2N34       3.27002    2.010770    1.584430   1.8630   77.81 -0.2381  0.0146  0.2528   874.0965  0.151986 -364.767786 -364.761797 -364.760853 -364.797794  25.836 -1824.351896 -1836.592714 -1846.668626 -1700.560685
39544    gdb_39545             C1C=CC2C3C4C2C1N34       3.27727    2.033020    1.619130   1.5248   78.38 -0.2310  0.0174  0.2484   865.8516  0.151537 -364.759603 -364.753597 -364.752653 -364.789590  26.031 -1819.216989 -1831.447140 -1841.523052 -1695.412601
39545    gdb_39546             C1C=CC2C3C4C3C2C14       3.21204    1.989480    1.580250   0.3293   82.10 -0.2293  0.0254  0.2547   894.6927  0.163259 -348.718819 -348.712703 -348.711759 -348.748868  26.895 -1942.228834 -1955.279138 -1965.948046 -1812.085977
39546    gdb_39547             C1C=CC2C3C4C3N1C24       3.29655    2.071360    1.631050   0.7916   78.73 -0.2057  0.0204  0.2260   859.3992  0.151151 -364.750735 -364.744730 -364.743786 -364.780678  26.237 -1813.652240 -1825.883018 -1835.958930 -1689.820241
39547    gdb_39548             C1C=CC2C3C4C3N2C14       3.31018    2.031330    1.612100   1.6224   78.64 -0.2202  0.0163  0.2365   867.7929  0.151363 -364.749621 -364.743577 -364.742633 -364.779639  26.193 -1812.953195 -1825.159500 -1835.235412 -1689.168259
39548    gdb_39549             O1C=NC2C3C4C1C2N34       3.48768    2.140200    1.706770   1.0650   65.66 -0.2460  0.0076  0.2536   785.9130  0.116939 -416.756456 -416.750955 -416.750011 -416.786112  23.099 -1532.304814 -1542.184944 -1550.481868 -1427.785033
39549    gdb_39550             O1C=NC2C3C4C3C2C14       3.42349    2.121030    1.704220   2.3077   69.70 -0.2350  0.0199  0.2549   805.0409  0.128448 -400.712222 -400.706611 -400.705667 -400.741910  24.071 -1653.151753 -1663.852036 -1672.741956 -1542.274677
39550    gdb_39551              C1C=CC2C3C1N=CN23       2.73956    2.224080    1.725270   2.0313   75.26 -0.2330 -0.0086  0.2243   841.7891  0.140249 -380.865148 -380.859001 -380.858057 -380.895286  25.871 -1736.843256 -1748.095747 -1757.578663 -1619.510995
39551    gdb_39552              C1C=CC2C3C=CC1C23       2.65647    2.096260    1.654320   0.2840   83.38 -0.2151  0.0176  0.2327   899.3718  0.163393 -348.764675 -348.758262 -348.757318 -348.794969  27.773 -1971.003886 -1983.867821 -1994.536729 -1841.014770
39552    gdb_39553              C1C=CC2C3C=CC1N23       2.76297    2.120630    1.686540   1.4037   79.99 -0.2070  0.0097  0.2166   872.4109  0.151430 -364.804300 -364.797976 -364.797032 -364.834551  26.989 -1847.264759 -1859.295362 -1869.371274 -1723.626033
39553    gdb_39554              O1C=NC2C3C=CC1C23       2.81115    2.236400    1.742910   1.9500   71.17 -0.2309 -0.0090  0.2219   818.6992  0.128248 -400.748436 -400.742477 -400.741533 -400.778459  25.083 -1675.876364 -1686.358274 -1695.248194 -1565.209504
39554    gdb_39555              C1C=CC2C3C=CC2C13       3.80216    1.630050    1.471270   0.3684   84.33 -0.2195  0.0019  0.2214   946.9153  0.162955 -348.735808 -348.729523 -348.728579 -348.765916  27.655 -1952.889584 -1965.833840 -1976.502748 -1822.783751
39555    gdb_39556              C1C=CC2C3C=CC2N13       3.90391    1.686670    1.516520   1.0662   80.72 -0.2072 -0.0034  0.2038   912.5094  0.150671 -364.761507 -364.755298 -364.754354 -364.791533  27.177 -1820.411767 -1832.514533 -1842.590445 -1696.631851
39556    gdb_39557              O1C=NC2C3C=CC2C13       4.06107    1.723950    1.577660   1.6725   72.23 -0.2268 -0.0003  0.2265   856.7684  0.128172 -400.730196 -400.724413 -400.723468 -400.759973  24.783 -1664.430599 -1675.022951 -1683.912244 -1553.609373
39557    gdb_39558              C1C=CC2C3C=CCC123       3.93050    1.502580    1.258770   0.2581   85.38 -0.2123  0.0102  0.2225  1025.1854  0.162172 -348.766175 -348.759450 -348.758506 -348.796821  28.559 -1971.945150 -1984.613302 -1995.282210 -1842.176916
39558    gdb_39559              C1C=CC2C3N=COC123       4.17141    1.596510    1.321520   1.7144   72.83 -0.2263  0.0016  0.2279   938.1672  0.127180 -400.752722 -400.746489 -400.745545 -400.783043  25.752 -1678.565867 -1688.875840 -1697.765760 -1568.086005
39559    gdb_39560              C1C=CC2N3C=NCC123       4.16860    1.548910    1.298690   2.2047   77.27 -0.2309 -0.0121  0.2188   968.3023  0.138999 -380.862723 -380.856256 -380.855312 -380.893226  26.713 -1735.321546 -1746.373235 -1755.856151 -1618.218327
39560    gdb_39561              C1C=CC2C=CC3C1C23       2.69816    2.077940    1.635550   0.2292   82.65 -0.2197  0.0200  0.2398   900.7476  0.163381 -348.760712 -348.754294 -348.753350 -348.791049  27.796 -1968.517068 -1981.377865 -1992.046773 -1838.554934
39561    gdb_39562              C1C=CC2C=CC3C1N23       2.80698    2.104160    1.669880   1.5896   79.31 -0.2139  0.0110  0.2249   873.0750  0.151526 -364.800421 -364.794126 -364.793182 -364.830654  26.962 -1844.830652 -1856.879452 -1866.955364 -1721.180631
39562    gdb_39563              C1C=CC2N=CN3C1C23       2.77626    2.199100    1.697940   2.1492   74.54 -0.2401 -0.0010  0.2390   845.5879  0.140118 -380.859820 -380.853638 -380.852694 -380.890063  25.915 -1733.499888 -1744.730416 -1754.213332 -1616.233516
39563    gdb_39564              C1N=CN2C=NC3C1C23       3.04235    2.155550    1.731240   1.2832   70.46 -0.2318 -0.0148  0.2170   813.6557  0.128658 -396.911602 -396.905590 -396.904646 -396.941752  24.832 -1617.389387 -1627.837412 -1636.727332 -1506.442031
39564    gdb_39565              O1C=NC2C=CC3C1C23       2.83509    2.231910    1.734390   1.8872   70.96 -0.2305  0.0026  0.2331   819.4997  0.128202 -400.744805 -400.738852 -400.737908 -400.774843  25.045 -1673.597878 -1684.083554 -1692.973474 -1562.940431
39565    gdb_39566                C1C=CC2C=CCCC12       3.23775    1.465310    1.068510   0.3570   88.58 -0.2268  0.0208  0.2475  1153.0113  0.186056 -349.977718 -349.970402 -349.969458 -350.009164  30.490 -2104.347666 -2118.422066 -2130.276966 -1961.710478
39566    gdb_39567                C1C=CC2C=CCOC12       3.34403    1.548950    1.115500   0.9797   81.70 -0.2335  0.0137  0.2472  1083.8565  0.161939 -385.893695 -385.886651 -385.885707 -385.924900  28.988 -1915.289245 -1927.756594 -1938.425502 -1785.615765
39567    gdb_39568                C1C=CC2N=COCC12       3.46727    1.537030    1.118550   2.2819   76.70 -0.2396  0.0139  0.2535  1057.2805  0.151299 -401.961967 -401.955117 -401.954173 -401.993137  27.646 -1809.526368 -1821.226273 -1831.302185 -1686.208299
39568    gdb_39569                C1CC2OC=NC2C=C1       3.39676    1.553990    1.124680   2.0893   76.35 -0.2422  0.0093  0.2516  1057.4914  0.151362 -401.965317 -401.958485 -401.957541 -401.996450  27.640 -1811.628523 -1823.339724 -1833.415636 -1688.287237
39569    gdb_39570                C1N=CN2C=NCCC12       3.56066    1.541020    1.136090   1.2545   79.37 -0.2200 -0.0028  0.2172  1050.2912  0.152355 -398.160265 -398.153229 -398.152285 -398.191939  27.424 -1773.085038 -1784.667599 -1794.743511 -1649.723044
39570    gdb_39571                C1OC2OC=NC2C=C1       3.52434    1.644710    1.175660   1.8779   69.34 -0.2482 -0.0010  0.2472   991.0151  0.127049 -437.878177 -437.871589 -437.870645 -437.909118  26.144 -1620.614156 -1630.700736 -1639.590656 -1510.267326
39571    gdb_39572                C1C=CC2CC1CC=C2       2.37127    1.962620    1.509780   0.3880   86.86 -0.2219  0.0160  0.2379   988.4932  0.187067 -349.985963 -349.978861 -349.977917 -350.017176  29.964 -2109.521478 -2123.730164 -2135.585064 -1966.738080
39572    gdb_39573                C1C=CC2CC1OC=N2       2.51496    2.090170    1.625140   2.3447   75.33 -0.2371  0.0095  0.2465   897.0535  0.152103 -401.978687 -401.972111 -401.971167 -402.009395  27.216 -1820.018318 -1831.890161 -1841.966073 -1696.410341
39573    gdb_39574                C1C=CC2OC1CC=C2       2.50918    2.000250    1.536460   1.3025   79.72 -0.2281  0.0085  0.2367   943.9634  0.162677 -385.905215 -385.898218 -385.897274 -385.936789  28.692 -1922.518149 -1935.014990 -1945.683898 -1793.076220
39574    gdb_39575                C1C=CC2CC1N=CO2       2.53121    2.075710    1.639240   2.0558   75.35 -0.2439  0.0036  0.2475   894.6687  0.152192 -401.979997 -401.973473 -401.972529 -402.010566  27.161 -1820.840355 -1832.744829 -1842.820741 -1697.145154
39575    gdb_39576                C1C=CC2CC=CC1C2       2.40864    1.948380    1.544610   0.1455   87.12 -0.2355  0.0306  0.2661   980.2814  0.187196 -349.990538 -349.983560 -349.982616 -350.021379  29.833 -2112.392332 -2126.678829 -2138.533729 -1969.375501
39576    gdb_39577                C1C=CC2CC=CC1O2       2.56279    1.981630    1.582850   1.2228   80.03 -0.2421  0.0231  0.2652   933.0719  0.162831 -385.911240 -385.904458 -385.903514 -385.941973  28.541 -1926.298890 -1938.930646 -1949.599554 -1796.329226
39577    gdb_39578                C1C=CC2CC=CCC12       3.21851    1.486240    1.072020   0.1283   88.22 -0.2344  0.0252  0.2596  1144.3290  0.186216 -349.983653 -349.976390 -349.975446 -350.015005  30.353 -2108.071932 -2122.179590 -2134.034490 -1965.375758
39578    gdb_39579                C1C=CC2CN=COC12       3.45020    1.565870    1.128910   2.1641   76.65 -0.2423  0.0086  0.2509  1049.5973  0.151397 -401.965526 -401.958736 -401.957791 -401.996568  27.596 -1811.759673 -1823.497228 -1833.572513 -1688.361283
39579    gdb_39580                C1C=CC2OC=NCC12       3.44388    1.562610    1.127820   2.3230   76.51 -0.2447  0.0060  0.2507  1051.2296  0.151364 -401.965035 -401.958244 -401.957300 -401.996078  27.591 -1811.451566 -1823.188494 -1833.264406 -1688.053803
39580    gdb_39581                C1C=CCC2N=COC12       3.36644    1.582470    1.134610   1.7283   76.19 -0.2488  0.0145  0.2633  1046.2610  0.151548 -401.973151 -401.966405 -401.965460 -402.004130  27.471 -1816.544429 -1828.309595 -1838.384879 -1693.106506
39581    gdb_39582                C1N=COC2OC=NC12       3.62028    1.669490    1.197160   0.8552   64.66 -0.2653 -0.0049  0.2604   955.2526  0.116295 -453.948266 -453.941947 -453.941003 -453.978997  24.798 -1515.991463 -1525.357662 -1533.654586 -1411.890230
39582    gdb_39583                C1C=CC2CCC=CC12       3.26181    1.461640    1.065020   0.2069   88.64 -0.2333  0.0241  0.2575  1154.3373  0.186163 -349.977801 -349.970504 -349.969560 -350.009218  30.440 -2104.399750 -2118.486072 -2130.340972 -1961.744364
39583    gdb_39584                C1C=CC2COC=NC12       3.48325    1.536640    1.117910   2.0712   76.78 -0.2447  0.0115  0.2562  1056.7734  0.151325 -401.962217 -401.955368 -401.954424 -401.993389  27.649 -1809.683245 -1821.383778 -1831.459690 -1686.366432
39584    gdb_39585                C1C=CC2OCC=CC12       3.36725    1.541390    1.109980   1.2353   81.63 -0.2321  0.0155  0.2477  1087.1453  0.161993 -385.893095 -385.886067 -385.885122 -385.924278  28.949 -1914.912739 -1927.390128 -1938.058409 -1785.225454
39585    gdb_39586                C1CC2N=COC2C=C1       3.40219    1.552260    1.124000   1.8900   76.35 -0.2449  0.0071  0.2520  1057.9835  0.151308 -401.964689 -401.957856 -401.956912 -401.995811  27.659 -1811.234447 -1822.945020 -1833.020932 -1687.886258
39586    gdb_39587                C1C=CC2CCCC=C12       3.26007    1.451020    1.064600   0.1215   89.83 -0.2216  0.0273  0.2489  1164.3302  0.186120 -349.989988 -349.982579 -349.981635 -350.021582  30.579 -2112.047202 -2126.063243 -2137.918143 -1969.502885
39587    gdb_39588                C1C=CC2COCC=C12       3.45103    1.470320    1.088290   1.4002   82.73 -0.2299  0.0197  0.2496  1106.2795  0.162124 -385.904983 -385.897819 -385.896874 -385.936405  29.002 -1922.372566 -1934.764614 -1945.432895 -1792.835256
39588    gdb_39589                C1C=CC2OCCC=C12       3.35553    1.531520    1.113810   1.2005   82.86 -0.2348  0.0157  0.2506  1095.9818  0.162036 -385.905773 -385.898622 -385.897678 -385.937191  29.033 -1922.868299 -1935.268504 -1945.937412 -1793.328478
39589    gdb_39590                C1CN=C2NC=CC2O1       3.45624    1.629890    1.161170   1.0771   75.52 -0.2092 -0.0028  0.2064  1023.7273  0.139555 -418.016732 -418.009869 -418.008924 -418.047859  27.611 -1695.287727 -1706.090294 -1715.572583 -1578.320049
39590    gdb_39591                C1CN=C2NC=NC2C1       3.39590    1.582680    1.136870   0.7395   77.95 -0.2233 -0.0003  0.2230  1053.7936  0.152420 -398.167298 -398.160325 -398.159381 -398.198533  28.033 -1777.498309 -1789.120403 -1799.196315 -1653.860838
39591    gdb_39592                C1CN=C2CN=CN2C1       3.50711    1.549840    1.123640   3.4713   79.18 -0.2141 -0.0013  0.2129  1066.0340  0.151893 -398.167262 -398.160087 -398.159143 -398.198953  27.857 -1777.475718 -1788.971056 -1799.046968 -1654.124392
39592    gdb_39593                 C1C=CC2CCCCC12       3.07552    1.404420    1.029890   0.2312   90.24 -0.2329  0.0273  0.2602  1215.4896  0.210206 -351.190888 -351.183364 -351.182419 -351.222425  31.804 -2237.771140 -2253.492123 -2266.532388 -2081.820093
39593    gdb_39594                 C1C=CC2CCCOC12       3.16626    1.482760    1.074870   1.1489   83.37 -0.2392  0.0205  0.2597  1145.3424  0.186259 -387.108433 -387.101177 -387.100233 -387.139773  30.268 -2049.696653 -2063.808075 -2075.662975 -1906.736925
39594    gdb_39595                 C1C=CC2CCOCC12       3.24494    1.420690    1.050460   1.2507   83.28 -0.2353  0.0208  0.2561  1158.2451  0.186359 -387.105359 -387.098093 -387.097148 -387.136733  30.190 -2047.767690 -2061.872837 -2073.727110 -1904.829297
39595    gdb_39596                 C1C=CC2COCCC12       3.24533    1.420860    1.050780   1.2695   83.22 -0.2378  0.0203  0.2581  1158.0016  0.186374 -387.105577 -387.098317 -387.097373 -387.136944  30.180 -2047.904487 -2062.013399 -2073.868299 -1904.961702
39596    gdb_39597                 C1C=CC2COCOC12       3.35550    1.500320    1.098460   1.6741   75.87 -0.2473  0.0122  0.2595  1088.1776  0.162752 -423.028461 -423.021547 -423.020603 -423.059554  28.434 -1863.180270 -1875.728567 -1886.397476 -1733.180486
39597    gdb_39598                 C1C=CC2OCCCC12       3.16545    1.479240    1.072660   1.3776   83.27 -0.2327  0.0194  0.2521  1147.5682  0.186289 -387.107872 -387.100634 -387.099690 -387.139189  30.230 -2049.344620 -2063.467338 -2075.322238 -1906.370459
39598    gdb_39599                 C1C=CC2OCCOC12       3.25102    1.559400    1.117180   0.1520   76.37 -0.2300  0.0114  0.2414  1080.4386  0.162357 -423.022657 -423.015709 -423.014765 -423.053746  28.658 -1859.538208 -1872.065170 -1882.734078 -1729.535913
39599    gdb_39600                 C1C=CC2OCOCC12       3.35292    1.496520    1.095660   1.9333   75.82 -0.2421  0.0115  0.2536  1090.7540  0.162707 -423.027700 -423.020784 -423.019839 -423.058794  28.441 -1862.702736 -1875.249778 -1885.918059 -1732.703579
39600    gdb_39601                 C1CC2N=COC2CO1       3.38769    1.507990    1.107230   0.7669   71.32 -0.2539  0.0103  0.2642  1061.3539  0.151545 -439.091339 -439.084545 -439.083601 -439.122398  27.406 -1754.032610 -1765.767028 -1775.842940 -1630.388864
39601    gdb_39602                 C1CC2OC=NC2CO1       3.39265    1.506680    1.106910   1.8303   71.26 -0.2542  0.0104  0.2647  1061.2596  0.151582 -439.092310 -439.085528 -439.084584 -439.123355  27.379 -1754.641921 -1766.383869 -1776.459781 -1630.989390
39602    gdb_39603                 C1CCC2N=COC2C1       3.20414    1.489550    1.084190   2.0193   78.12 -0.2460  0.0184  0.2644  1117.5255  0.175483 -403.180398 -403.173345 -403.172401 -403.211627  29.010 -1946.251166 -1959.600793 -1970.862697 -1809.599159
39603    gdb_39604                 C1COC2OC=NC2C1       3.30872    1.575120    1.132750   2.0186   71.07 -0.2454  0.0091  0.2545  1050.3569  0.151400 -439.094944 -439.088145 -439.087200 -439.126005  27.450 -1756.294780 -1768.026060 -1778.101345 -1632.652289
39604    gdb_39605                C1C=CC=CC#CC=C1       2.70887    1.674050    1.116080   1.2421   90.77 -0.2027 -0.0567  0.1459  1072.0388  0.137966 -347.524481 -347.516926 -347.515981 -347.556108  29.889 -1820.622610 -1830.992823 -1840.475112 -1704.840924
39605    gdb_39606                C1C=CC=CC=CC#C1       2.49072    1.612400    0.987000   0.8020   98.07 -0.2060 -0.0624  0.1435  1166.7598  0.137922 -347.513760 -347.505835 -347.504891 -347.547517  29.952 -1813.895086 -1824.033121 -1833.516037 -1699.449994
39606    gdb_39607                C1C=CC=CC=CC=C1       2.10233    1.860080    1.140740   0.2553   92.67 -0.2091 -0.0368  0.1722  1113.1132  0.161094 -348.748209 -348.740149 -348.739204 -348.781197  31.250 -1960.671323 -1972.501750 -1983.170031 -1832.372716
39607    gdb_39608                 C1C=CCC#CCC=C1       2.54180    1.577490    1.049080   0.5625   88.22 -0.2316  0.0120  0.2435  1157.1674  0.160944 -348.719826 -348.711635 -348.710691 -348.752357  31.952 -1942.860735 -1954.608959 -1965.277867 -1814.275356
39608    gdb_39609                 C1N=CNC=NCC#C1       2.70313    1.719290    1.086400   0.9460   78.84 -0.2298 -0.0329  0.1969  1055.1072  0.126194 -396.846518 -396.838782 -396.837838 -396.878531  29.558 -1576.548592 -1585.914791 -1594.804711 -1466.770285
39609    gdb_39610                C1C=CCC12CC=CC2       3.61511    1.256700    1.229350   0.1328   87.15 -0.2322  0.0284  0.2606  1125.0581  0.184913 -349.979732 -349.972131 -349.971187 -350.011768  31.053 -2105.611470 -2119.507029 -2131.361929 -1963.344512
39610    gdb_39611                C1C=CCC11CN=CO1       3.94517    1.276030    1.265850   1.9064   76.00 -0.2442  0.0171  0.2613  1056.4305  0.149862 -401.978248 -401.970944 -401.970000 -402.010517  28.416 -1819.742842 -1831.157858 -1841.233770 -1697.114406
39611    gdb_39612                C1N=COC11CN=CO1       4.31826    1.324470    1.321680   0.2471   64.60 -0.2660  0.0022  0.2682   975.2196  0.114949 -453.976684 -453.969938 -453.968994 -454.008199  25.606 -1533.824014 -1542.922267 -1551.219191 -1430.214748
39612    gdb_39613                 C1C=CCC=CCC=C1       1.92866    1.927260    1.084340   0.0098   90.44 -0.2293  0.0123  0.2415  1162.6820  0.184986 -349.953943 -349.945893 -349.944948 -349.986022  32.791 -2089.428640 -2103.042448 -2114.896720 -1947.188665
39613    gdb_39614                 C1CC#CC=CCC=C1       2.55390    1.622160    1.095100   0.9402   90.02 -0.2194 -0.0155  0.2039  1124.5684  0.161246 -348.731560 -348.723580 -348.722635 -348.763571  31.715 -1950.223926 -1962.104554 -1972.772834 -1821.312242
39614    gdb_39615                 C1C=CC#CCOC=N1       2.72023    1.771790    1.186140   0.9587   78.43 -0.2358 -0.0309  0.2050  1010.0533  0.125524 -400.698836 -400.691272 -400.690327 -400.730560  29.097 -1644.751917 -1654.226676 -1663.115968 -1535.152450
39615    gdb_39616                 C1CC#CCC=CC=C1       2.40639    1.638800    1.081110   0.7491   89.41 -0.2286  0.0024  0.2311  1143.9031  0.160667 -348.721526 -348.713294 -348.712350 -348.754049  32.009 -1943.927501 -1955.649996 -1966.318904 -1815.337101
39616    gdb_39617              C1CC(=C2CC=CC2)C1       4.38538    0.986820    0.828420   0.1186   92.61 -0.2124  0.0237  0.2362  1420.7924  0.183082 -349.959277 -349.950754 -349.949810 -349.993550  32.304 -2092.775773 -2106.092769 -2117.947669 -1951.912553
39617    gdb_39618                C1C=CCC1=C2COC2       4.63573    0.968560    0.817510   2.0446   84.77 -0.2225  0.0132  0.2357  1382.7866  0.159571 -385.875568 -385.867424 -385.866480 -385.909103  30.408 -1903.914389 -1915.691478 -1926.360386 -1775.703005
39618    gdb_39619              C1CC(=C2CCC=C2)C1       4.42526    0.974680    0.820880   0.2277   99.05 -0.1947 -0.0070  0.1877  1439.7070  0.183629 -349.966340 -349.957765 -349.956821 -350.000787  32.179 -2097.207869 -2110.492235 -2122.347135 -1956.453835
39619    gdb_39620              C1CC(=C2COC2)C=C1       4.67559    0.957030    0.810490   2.4064   90.67 -0.2062 -0.0174  0.1888  1401.0302  0.160115 -385.882637 -385.874460 -385.873516 -385.916217  30.277 -1908.350250 -1920.106631 -1930.775540 -1780.167104
39620    gdb_39621               C1CCC(=C2CCC2)C1       4.10111    0.944250    0.802450   0.1334   95.03 -0.2135  0.0249  0.2384  1505.3188  0.207143 -351.166774 -351.157876 -351.156932 -351.201508  33.843 -2222.639388 -2237.498174 -2250.539066 -2068.694488
39621    gdb_39622               C1CC(=C2CCOC2)C1       4.28134    0.947760    0.809280   1.6336   87.61 -0.2237  0.0166  0.2403  1449.5108  0.183354 -387.083794 -387.075129 -387.074185 -387.118241  32.167 -2034.235458 -2047.462721 -2059.317621 -1893.225401
39622    gdb_39623               C1CCC(=C2COC2)C1       4.31810    0.926690    0.791770   2.3042   87.15 -0.2223  0.0148  0.2371  1466.8640  0.183696 -387.083392 -387.074906 -387.073961 -387.117198  31.929 -2033.983200 -2047.322786 -2059.177059 -1892.570909
39623    gdb_39624                 C1COCC1=C2COC2       4.55075    0.926980    0.795010   1.2800   79.83 -0.2319  0.0059  0.2378  1414.7184  0.159802 -422.999584 -422.991300 -422.990356 -423.033336  30.269 -1845.059693 -1856.748303 -1867.417211 -1716.728455
39624    gdb_39625            C1CC(C1)C12CC(C1)C2       3.83238    1.087710    1.023000   0.1915   90.12 -0.2729  0.0905  0.3633  1293.1473  0.208043 -351.098697 -351.090688 -351.089744 -351.131743  32.240 -2179.920458 -2195.337099 -2208.377991 -2024.916322
39625    gdb_39626            C1CC(C1)C12CC(C1)O2       3.90123    1.152430    1.076930   1.6709   83.00 -0.2314  0.0870  0.3184  1216.2913  0.183400 -387.015019 -387.007118 -387.006173 -387.047864  31.313 -1991.078527 -2004.785206 -2016.639478 -1849.063200
39626    gdb_39627            C1CC(C1)C12CN(C1)C2       3.96950    1.073480    1.010960   2.0364   86.01 -0.2223  0.0789  0.3012  1281.4915  0.196489 -367.121800 -367.113882 -367.112938 -367.154900  31.399 -2045.813627 -2060.398191 -2072.846087 -1897.220751
39627    gdb_39628            C1CC(O1)C12CC(C1)C2       3.81297    1.164560    1.101450   1.5648   82.81 -0.2399  0.0821  0.3220  1199.5472  0.184274 -387.020777 -387.012921 -387.011977 -387.054027  30.485 -1994.691724 -2008.426641 -2020.281541 -1852.930538
39628    gdb_39629            C1CC(O1)C12CC(C1)O2       3.83011    1.244730    1.174690   1.8878   75.54 -0.2362  0.0773  0.3135  1119.4119  0.159625 -422.934793 -422.927072 -422.926128 -422.967843  29.518 -1804.402757 -1816.444655 -1827.113563 -1675.631008
39629    gdb_39630            C1CC(O1)C12CN(C1)C2       3.94567    1.148860    1.088250   2.5123   78.70 -0.2223  0.0732  0.2955  1187.8576  0.172767 -403.043060 -403.035308 -403.034364 -403.076306  29.637 -1860.070335 -1872.981333 -1884.243237 -1724.684014
39630    gdb_39631              C1OCC1C12CC(C1)C2       3.81104    1.127470    1.073120   1.8042   82.23 -0.2429  0.0809  0.3237  1212.0934  0.184318 -387.016334 -387.008470 -387.007526 -387.049840  30.366 -1991.903701 -2005.633598 -2017.488498 -1850.303158
39631    gdb_39632              C1OCC1C12CC(C1)O2       3.84574    1.179590    1.128620   1.9084   74.92 -0.2386  0.0762  0.3148  1142.2426  0.159593 -422.930337 -422.922581 -422.921637 -422.963716  29.455 -1801.606577 -1813.626512 -1824.295420 -1673.041278
39632    gdb_39633              C1OCC1C12CN(C1)C2       3.92524    1.118120    1.066930   1.6399   78.22 -0.2306  0.0704  0.3011  1196.1542  0.172768 -403.038945 -403.031163 -403.030218 -403.072633  29.513 -1857.488136 -1870.380308 -1881.641585 -1722.379173
39633    gdb_39634               C1CC=C(C1)C2CCC2       4.18263    0.907820    0.861390   0.1520   93.46 -0.2215  0.0307  0.2522  1476.1444  0.208152 -351.165264 -351.156662 -351.155718 -351.199136  33.251 -2221.691849 -2236.736378 -2249.777270 -2067.206036
39634    gdb_39635               C1CC(C1)C2=CCOC2       4.39961    0.910770    0.865780   1.8546   86.46 -0.2233  0.0198  0.2431  1424.1134  0.183903 -387.081893 -387.073401 -387.072457 -387.116027  31.685 -2033.042564 -2046.378385 -2058.233285 -1891.836096
39635    gdb_39636               C1CC(C1)C2=NCCO2       4.38507    1.004860    0.899300   1.1122   80.89 -0.2381  0.0287  0.2668  1355.8316  0.173100 -403.160547 -403.152153 -403.151209 -403.195118  30.524 -1933.794485 -1946.302622 -1957.564526 -1799.239613
39636    gdb_39637               C1CC(O1)C1=CCCC1       4.16452    0.974330    0.908250   1.6540   86.00 -0.2313  0.0157  0.2470  1377.4457  0.184279 -387.087996 -387.079554 -387.078609 -387.121997  31.544 -2036.872251 -2050.239448 -2062.093720 -1895.582325
39637    gdb_39638               C1CC(O1)C1=CCOC1       4.35476    0.982620    0.917330   2.4918   78.94 -0.2294  0.0052  0.2345  1322.5041  0.160010 -423.003718 -422.995384 -422.994440 -423.037945  29.978 -1847.653815 -1859.311050 -1869.979958 -1719.620644
39638    gdb_39639               C1CC(O1)C1=NCCO1       4.23190    1.089900    0.967140   1.2203   73.09 -0.2452  0.0114  0.2566  1252.0276  0.149277 -439.077520 -439.069351 -439.068407 -439.111969  28.773 -1745.361063 -1756.232656 -1766.308568 -1623.844572
39639    gdb_39640               C1CN(C1)C2=NCCO2       4.59838    1.083180    0.912470   1.6574   79.10 -0.2073  0.0588  0.2661  1297.8158  0.161845 -419.209859 -419.201581 -419.200637 -419.243744  29.588 -1816.134038 -1827.825785 -1838.494693 -1687.526068
39640    gdb_39641               C1CC=C(C1)C2COC2       4.19029    0.934890    0.877130   1.8114   85.26 -0.2314  0.0213  0.2528  1401.7227  0.184405 -387.083117 -387.074643 -387.073699 -387.117509  31.403 -2033.810635 -2047.157751 -2059.012651 -1892.766064
39641    gdb_39642               C1C=C(CO1)C2COC2       4.42566    0.933950    0.878560   2.0647   78.45 -0.2319  0.0097  0.2416  1354.2191  0.160136 -422.999013 -422.990663 -422.989719 -423.033514  29.846 -1844.701385 -1856.348580 -1867.017488 -1716.840151
39642    gdb_39643               C1COC(=N1)C2COC2       4.35226    1.036920    0.921380   2.8052   73.02 -0.2464  0.0185  0.2648  1282.4469  0.149346 -439.077051 -439.068848 -439.067903 -439.111687  28.680 -1745.066761 -1755.917019 -1765.992304 -1623.667615
39643    gdb_39644              C1CC(C1)C1C2CC1C2       4.26982    0.965690    0.928900   0.0916   90.75 -0.2778  0.0928  0.3707  1390.1461  0.208393 -351.091421 -351.083522 -351.082577 -351.124379  31.816 -2175.354702 -2190.840369 -2203.880634 -2020.295346
39644    gdb_39645              C1CC(C1)C1C2CC1O2       4.41783    0.949990    0.916310   2.0567   82.91 -0.2316  0.0850  0.3166  1361.9952  0.183742 -387.003003 -386.995188 -386.994244 -387.035978  30.840 -1983.538379 -1997.299024 -2009.153924 -1841.604628
39645    gdb_39646              C1CC(O1)C1C2CC1C2       4.33754    1.010430    0.974070   1.6040   83.51 -0.2386  0.0807  0.3193  1309.8477  0.184634 -387.013824 -387.006086 -387.005142 -387.046969  30.102 -1990.328654 -2004.137617 -2015.992517 -1848.501579
39646    gdb_39647              C1CC(O1)C1C2CC1O2       4.48713    0.995530    0.962360   2.5496   75.71 -0.2344  0.0716  0.3060  1280.5076  0.159873 -422.924576 -422.916908 -422.915964 -422.957814  29.150 -1797.991498 -1810.066653 -1820.735561 -1669.337720
39647    gdb_39648              C1CC(O1)C1C2CN1C2       4.36068    1.096600    1.020210   2.5336   79.04 -0.2305  0.0711  0.3016  1228.0985  0.172832 -403.036240 -403.028641 -403.027697 -403.069104  29.327 -1855.790724 -1868.797731 -1880.059635 -1720.164694
39648    gdb_39649              C1CN(C1)C1C2CC1O2       4.56451    1.026290    0.987290   2.2529   80.04 -0.2192  0.0789  0.2981  1270.2515  0.171889 -403.043509 -403.035829 -403.034885 -403.076314  29.844 -1860.352087 -1873.308265 -1884.570169 -1724.689034
39649    gdb_39650                C1OCC1C1C2CC1C2       4.35378    0.972080    0.941220   1.9305   82.80 -0.2420  0.0843  0.3263  1329.6983  0.184626 -387.009430 -387.001626 -387.000681 -387.043125  29.971 -1987.571379 -2001.338927 -2013.193199 -1846.089435
39650    gdb_39651                C1OCC1C1C2CC1O2       4.52249    0.953770    0.925450   1.8893   75.13 -0.2404  0.0728  0.3132  1304.2097  0.159886 -422.920235 -422.912525 -422.911581 -422.953790  29.026 -1795.267481 -1807.316281 -1817.985189 -1666.812624
39651    gdb_39652                C1OCC1N1C2CC1C2       4.37125    1.105580    1.022010   2.3823   79.64 -0.2183  0.0805  0.2988  1215.5945  0.172112 -403.035101 -403.027533 -403.026589 -403.067633  29.702 -1855.075991 -1868.102451 -1879.364355 -1719.241628
39652    gdb_39653              C1CC(C1)C1C2CCC12       3.74691    1.002110    0.957370   0.2474   89.76 -0.2445  0.0867  0.3312  1370.1765  0.207867 -351.113557 -351.105280 -351.104336 -351.146955  32.798 -2189.245242 -2204.493710 -2217.534602 -2034.461989
39653    gdb_39654              C1CC(C1)C1C2COC12       3.91289    1.012040    0.969890   1.5525   82.55 -0.2309  0.0795  0.3104  1318.5811  0.183811 -387.028991 -387.020968 -387.020023 -387.062252  31.190 -1999.846083 -2013.476206 -2025.330478 -1858.091800
39654    gdb_39655              C1CC(O1)C1C2CCC12       3.93658    1.037660    0.984840   1.6387   82.68 -0.2338  0.0851  0.3189  1302.6327  0.184132 -387.035994 -387.027888 -387.026943 -387.069569  31.077 -2004.240528 -2017.818568 -2029.672840 -1862.683283
39655    gdb_39656              C1CC(O1)C1C2CCN12       3.34484    1.341110    1.225370   1.3693   77.94 -0.2221  0.0706  0.2926  1102.8591  0.172591 -403.070312 -403.062433 -403.061489 -403.103232  30.189 -1877.171211 -1890.002515 -1901.264419 -1741.580321
39656    gdb_39657              C1CC(O1)C1C2COC12       3.19926    1.450770    1.333350   1.8563   74.00 -0.2260  0.0730  0.2990  1034.6644  0.160314 -422.948427 -422.940703 -422.939759 -422.981568  29.304 -1812.958215 -1824.998230 -1835.667138 -1684.243569
39657    gdb_39658                C1CC2C1C2C1COC1       3.97382    0.994080    0.947040   2.1876   81.88 -0.2406  0.0831  0.3237  1325.2044  0.184101 -387.031623 -387.023443 -387.022499 -387.065679  30.960 -2001.497686 -2015.029290 -2026.884190 -1860.242273
39658    gdb_39659                C1CC2C1N2C1COC1       4.07915    1.060050    1.002170   2.8433   78.99 -0.2404  0.0794  0.3198  1253.4193  0.171953 -403.068722 -403.060723 -403.059779 -403.102577  30.197 -1876.173471 -1888.929474 -1900.191378 -1741.169303
39659    gdb_39660                C1OC2C1C2C1COC1       4.16388    1.003600    0.958840   2.2736   74.72 -0.2394  0.0725  0.3118  1273.3739  0.159996 -422.946832 -422.938912 -422.937968 -422.980651  29.363 -1811.957338 -1823.874361 -1834.543269 -1683.668143
39660    gdb_39661               C1CC(C1)C1CC=CC1       3.74107    1.031840    0.896230   0.0823   90.27 -0.2333  0.0321  0.2655  1384.7308  0.207944 -351.159918 -351.151451 -351.150507 -351.193552  33.046 -2218.337186 -2233.466428 -2246.507320 -2063.702026
39661    gdb_39662               C1CC(C1)C1CN=CO1       3.79272    1.097260    1.064550   1.8213   78.29 -0.2453  0.0254  0.2707  1222.5824  0.173300 -403.154529 -403.146494 -403.145550 -403.188005  30.180 -1930.018136 -1942.751549 -1954.013453 -1794.776141
39662    gdb_39663               C1CC(O1)C1CC=CC1       3.90451    1.081860    0.930250   1.5573   83.11 -0.2318  0.0293  0.2611  1306.5653  0.184170 -387.084319 -387.075987 -387.075043 -387.118253  31.328 -2034.564901 -2048.001123 -2059.856023 -1893.232931
39663    gdb_39664               C1CC(O1)C1CN=CO1       3.57875    1.262480    1.216430   2.9463   71.05 -0.2424  0.0263  0.2687  1089.2848  0.149523 -439.077218 -439.069401 -439.068457 -439.110681  28.377 -1745.171555 -1756.264032 -1766.339944 -1623.036341
39664    gdb_39665                 C1OCC1C1CC=CC1       3.92735    1.037200    0.899820   1.9583   82.44 -0.2400  0.0242  0.2642  1326.7900  0.184178 -387.078025 -387.069673 -387.068729 -387.112162  31.198 -2030.615359 -2044.039031 -2055.893932 -1889.410774
39665    gdb_39666                 C1OCC1C1CN=CO1       4.45928    1.043770    0.902930   0.3447   71.22 -0.2500  0.0182  0.2681  1261.6778  0.149402 -439.071135 -439.063161 -439.062217 -439.105330  28.406 -1741.354418 -1752.348375 -1762.424287 -1619.678540
39666    gdb_39667                 C1C=CCN1C2COC2       4.53923    1.024240    0.873470   2.4088   80.33 -0.2093  0.0179  0.2272  1322.4103  0.171922 -403.112185 -403.103940 -403.102996 -403.145917  30.524 -1903.446895 -1916.048531 -1927.310435 -1768.365543
39667    gdb_39668               C1CC(C1)C1CCC=C1       4.23776    0.949770    0.814910   0.1185   91.77 -0.2333  0.0296  0.2628  1473.6073  0.208025 -351.160244 -351.151731 -351.150787 -351.193931  33.098 -2218.541754 -2233.642131 -2246.683023 -2063.939852
39668    gdb_39669               C1CC(C1)C1COC=N1       3.87303    1.060990    1.029290   1.3842   78.83 -0.2464  0.0220  0.2684  1248.1245  0.173359 -403.152205 -403.144134 -403.143190 -403.185822  30.170 -1928.559805 -1941.270628 -1952.532532 -1793.406289
39669    gdb_39670               C1CC(C1)C1OCC=C1       4.26385    1.011520    0.867940   1.3888   85.16 -0.2276  0.0180  0.2456  1377.2879  0.183641 -387.081548 -387.073178 -387.072234 -387.115400  31.646 -2032.826073 -2046.238451 -2058.093351 -1891.442648
39670    gdb_39671               C1CC(O1)C1CCC=C1       3.69403    1.096790    1.036940   1.4992   83.66 -0.2331  0.0284  0.2616  1262.2042  0.184228 -387.082765 -387.074426 -387.073482 -387.116742  31.318 -2033.589752 -2047.021582 -2058.876482 -1892.284765
39671    gdb_39672               C1CC(O1)C1COC=N1       3.57787    1.248210    1.202810   1.3493   71.38 -0.2405  0.0216  0.2621  1095.6949  0.149710 -439.076384 -439.068566 -439.067622 -439.109879  28.328 -1744.648212 -1755.740062 -1765.815974 -1622.533079
39672    gdb_39673               C1CC(O1)C1OCC=C1       4.36910    1.067510    0.910190   0.4717   77.59 -0.2280  0.0143  0.2423  1291.0778  0.159950 -423.004478 -422.996289 -422.995344 -423.038464  29.896 -1848.130722 -1859.878945 -1870.547226 -1719.946321
39673    gdb_39674                 C1OCC1C1CCC=C1       4.36791    0.952870    0.820280   2.0110   83.73 -0.2415  0.0214  0.2628  1415.2106  0.184214 -387.078141 -387.069724 -387.068780 -387.112380  31.288 -2030.688150 -2044.071034 -2055.925934 -1889.547571
39674    gdb_39675                 C1OCC1C1COC=N1       4.49369    1.020820    0.883110   2.0661   71.65 -0.2456  0.0150  0.2607  1280.0260  0.149476 -439.069415 -439.061402 -439.060457 -439.103774  28.393 -1740.275102 -1751.244587 -1761.319872 -1618.702136
39675    gdb_39676                 C1OCC1C1OCC=C1       3.65909    1.148430    1.101300   3.0601   76.20 -0.2371  0.0087  0.2458  1173.7305  0.160193 -422.999571 -422.991516 -422.990572 -423.033176  29.626 -1845.051535 -1856.883845 -1867.552753 -1716.628053
39676    gdb_39677                C1CCC(C1)C2CCC2       3.98670    0.906270    0.782560   0.0664   92.61 -0.2813  0.0829  0.3643  1559.3267  0.231649 -352.367455 -352.358323 -352.357378 -352.402745  34.765 -2348.225902 -2364.714956 -2378.941212 -2181.258935
39677    gdb_39678                C1CC(C1)C1CCCO1       3.76649    1.013360    0.964810   1.5168   85.61 -0.2383  0.0838  0.3221  1360.8142  0.207947 -388.291977 -388.283265 -388.282321 -388.326324  33.023 -2164.529545 -2179.504419 -2192.545311 -2010.085775
39678    gdb_39679                C1CC(C1)C1CCOC1       3.72376    0.993550    0.874250   1.3976   85.30 -0.2457  0.0796  0.3253  1413.7545  0.208139 -388.286032 -388.277346 -388.276402 -388.320475  32.867 -2160.799004 -2175.790194 -2188.831086 -2006.415474
39679    gdb_39680                C1CC(C1)C1COCO1       3.91715    1.017700    0.981070   1.2153   78.00 -0.2499  0.0847  0.3346  1302.3714  0.184265 -424.213521 -424.205090 -424.204146 -424.247601  31.262 -1978.964466 -1992.337937 -2004.192837 -1837.468089
39680    gdb_39681                C1CC(C1)C2OCCO2       4.04811    1.051120    0.906890   0.9277   78.82 -0.2491  0.0907  0.3398  1341.8180  0.183819 -424.215681 -424.207075 -424.206131 -424.250371  31.474 -1980.319885 -1993.583543 -2005.438443 -1839.206289
39681    gdb_39682                C1CC(O1)C1CCCC1       3.89341    0.992540    0.856710   1.5792   85.34 -0.2387  0.0804  0.3191  1424.9669  0.208147 -388.290882 -388.282135 -388.281191 -388.325654  32.887 -2163.842422 -2178.795334 -2191.836226 -2009.665343
39682    gdb_39683                C1CC(O1)C1CCCO1       3.40267    1.200810    1.150160   0.7251   77.78 -0.2323  0.0831  0.3154  1184.7219  0.184539 -424.216109 -424.207741 -424.206797 -424.250138  31.089 -1980.588459 -1994.001464 -2005.856364 -1839.060079
39683    gdb_39684                C1CC(O1)C1CCOC1       3.64759    1.060400    0.994830   2.0899   77.50 -0.2385  0.0783  0.3168  1282.7592  0.184494 -424.208802 -424.200234 -424.199290 -424.244250  31.136 -1976.003251 -1989.290754 -2001.145654 -1835.365306
39684    gdb_39685                C1CC(O1)C1COCO1       3.56738    1.202900    1.162700   1.9010   70.30 -0.2428  0.0778  0.3206  1134.1886  0.160800 -460.137199 -460.129089 -460.128145 -460.171028  29.346 -1794.738491 -1806.535660 -1817.204568 -1666.199547
39685    gdb_39686                C1CC(O1)C1OCCO1       4.26773    1.066350    0.918880   2.0868   71.75 -0.2375  0.0790  0.3165  1288.8296  0.160068 -460.136571 -460.128239 -460.127295 -460.171072  29.772 -1794.344415 -1806.002277 -1816.671185 -1666.227158
39686    gdb_39687                C1CCC(C1)C2COC2       4.03969    0.911120    0.791550   2.0277   84.75 -0.2408  0.0728  0.3135  1496.8787  0.207858 -388.285644 -388.276597 -388.275653 -388.321937  32.943 -2160.555530 -2175.320189 -2188.361081 -2007.332893
39687    gdb_39688                  C1OCC1C1CCCO1       4.07565    0.998900    0.866930   2.8786   78.10 -0.2402  0.0750  0.3152  1369.2048  0.184113 -424.208696 -424.200044 -424.199100 -424.244481  31.205 -1975.936735 -1989.171527 -2001.026427 -1835.510261
39688    gdb_39689                  C1OCC1C1CCOC1       3.89330    0.999590    0.878970   1.6303   77.44 -0.2444  0.0697  0.3140  1353.4175  0.184303 -424.203734 -424.195118 -424.194174 -424.238918  31.044 -1972.823035 -1986.080418 -1997.935318 -1832.019428
39689    gdb_39690                  C1OCC1C1COCO1       4.44784    0.970830    0.844670   1.5803   70.85 -0.2485  0.0750  0.3235  1345.2529  0.160311 -460.130073 -460.121656 -460.120712 -460.165180  29.528 -1790.266862 -1801.871386 -1812.540294 -1662.529875
39690    gdb_39691                C1COC(O1)C2COC2       4.37352    1.015070    0.876480   2.6718   71.45 -0.2441  0.0794  0.3235  1322.5791  0.160125 -460.134466 -460.126010 -460.125066 -460.169589  29.612 -1793.023509 -1804.603560 -1815.272468 -1665.296562
39691    gdb_39692               C1CC(C1)N=C2CCO2       5.30338    0.783840    0.772450   2.2174   85.03 -0.2423  0.0276  0.2700  1568.3632  0.171847 -403.133337 -403.124810 -403.123866 -403.168012  31.439 -1916.719965 -1929.144644 -1940.406548 -1782.230354
39692    gdb_39693                 C1COC1=NC2COC2       5.08414    0.890210    0.805180   4.1059   75.28 -0.2371  0.0145  0.2516  1419.1522  0.147829 -439.049940 -439.041536 -439.040592 -439.085236  29.679 -1728.054364 -1738.778493 -1748.854405 -1607.069374
39693    gdb_39694            C1CC11C2C3C2C2C3C12       3.66052    1.653630    1.526420   0.1121   81.60 -0.2175  0.0904  0.3079   939.8189  0.161548 -348.691144 -348.684731 -348.683787 -348.721528  28.055 -1924.862522 -1937.726457 -1948.395365 -1794.929881
39694    gdb_39695            C1CC11C2C3C2C2C3N12       3.70880    1.725380    1.593500   1.4966   77.95 -0.2245  0.0756  0.3001   900.8403  0.149708 -364.734568 -364.728305 -364.727361 -364.764822  27.171 -1803.507302 -1815.576182 -1825.652094 -1679.870458
39695    gdb_39696            C1CC11C2C3C2N2C3C12       3.77536    1.667670    1.542080   1.8287   77.73 -0.2220  0.0762  0.2982   916.4961  0.149977 -364.733576 -364.727278 -364.726334 -364.763922  27.068 -1802.884813 -1814.931731 -1825.007643 -1679.305700
39696    gdb_39697            C1NC11C2C3C2N2C3C12       3.84611    1.684760    1.550080   1.9246   74.04 -0.2235  0.0667  0.2901   892.3542  0.138769 -380.774206 -380.768076 -380.767131 -380.804441  26.132 -1679.776332 -1691.039491 -1700.521780 -1562.504940
39697    gdb_39698            C1OC11C2C3C2C2C3C12       3.78186    1.680960    1.538210   1.9269   73.89 -0.2237  0.0751  0.2989   896.8565  0.137652 -384.615773 -384.609628 -384.608684 -384.646007  26.360 -1741.233309 -1752.487682 -1761.970598 -1624.321479
39698    gdb_39699            C1OC11C2C3C2N2C3C12       3.90542    1.696070    1.554100   2.9120   70.16 -0.2304  0.0604  0.2908   873.8063  0.125988 -400.656457 -400.650430 -400.649486 -400.686641  25.394 -1618.158713 -1628.597953 -1637.487873 -1507.592883
39699    gdb_39700            C1CC11C2C3C4C1C2N34       4.30482    1.519930    1.489980   1.9482   77.59 -0.2265  0.0811  0.3077   938.2726  0.149804 -364.704358 -364.698066 -364.697122 -364.734763  26.801 -1784.550255 -1796.600938 -1806.676850 -1661.008165
39700    gdb_39701            C1CC11C2C3C4C2C1N34       4.28059    1.554020    1.507240   1.7912   78.44 -0.2248  0.0817  0.3065   930.5192  0.149593 -364.701166 -364.694854 -364.693909 -364.731564  26.912 -1782.547246 -1794.585379 -1804.660663 -1659.000764
39701    gdb_39702            C1CC11C2C3C4C3C1C24       4.19511    1.523880    1.484800   0.1474   82.18 -0.2370  0.0957  0.3328   957.3583  0.161184 -348.659455 -348.653036 -348.652092 -348.689892  27.847 -1904.977389 -1917.837559 -1928.506467 -1775.078006
39702    gdb_39703            C1CC11C2C3C4C3N1C24       4.28493    1.593210    1.551550   1.5127   78.36 -0.2187  0.0834  0.3021   915.5008  0.149397 -364.694850 -364.688567 -364.687623 -364.725153  27.040 -1778.583899 -1790.640230 -1800.716142 -1654.977804
39703    gdb_39704            C1CC11C2C3C4C3N2C14       4.30398    1.546020    1.507540   1.7571   78.53 -0.2185  0.0768  0.2952   933.0595  0.149693 -364.697622 -364.691312 -364.690368 -364.728028  26.882 -1780.323354 -1792.362742 -1802.438654 -1656.781892
39704    gdb_39705            C1NC11C2C3C4C2C1N34       4.37319    1.557360    1.516820   0.6709   74.59 -0.2311  0.0674  0.2985   907.0462  0.138382 -380.740722 -380.734571 -380.733627 -380.771013  26.007 -1658.764821 -1670.014802 -1679.497718 -1541.528569
39705    gdb_39706            C1NC11C2C3C4C3N2C14       4.39631    1.550480    1.517640   2.7603   74.69 -0.2224  0.0686  0.2910   909.3901  0.138477 -380.737003 -380.730865 -380.729921 -380.767277  25.972 -1656.431115 -1667.689254 -1677.172170 -1539.184196
39706    gdb_39707            O1CC11C2C3N4C3C1C24       4.45330    1.543320    1.520920   1.7509   70.06 -0.2385  0.0672  0.3057   891.2833  0.126034 -400.629996 -400.623999 -400.623055 -400.660229  25.021 -1601.554198 -1612.012263 -1620.902183 -1491.019115
39707    gdb_39708            C1OC11C2C3C4C2C1N34       4.45913    1.556520    1.522050   1.2899   70.65 -0.2356  0.0642  0.2998   889.1612  0.125618 -400.622453 -400.616399 -400.615455 -400.652706  25.285 -1596.820897 -1607.243194 -1616.133114 -1486.298365
39708    gdb_39709            C1OC11C2C3C4C3C1C24       4.37223    1.526460    1.499330   1.8943   74.32 -0.2371  0.0833  0.3204   915.4844  0.137308 -384.582748 -384.576597 -384.575653 -384.613033  26.187 -1720.509824 -1731.760433 -1741.243349 -1603.629997
39709    gdb_39710            C1OC11C2C3C4C3N2C14       4.47641    1.551260    1.523680   3.3541   70.73 -0.2288  0.0593  0.2880   891.1308  0.125709 -400.618353 -400.612319 -400.611375 -400.648574  25.245 -1594.248110 -1604.682958 -1613.572878 -1483.705497
39710    gdb_39711             C1CC11C2C3C=CC1C23       3.31838    1.685200    1.484570   0.3857   83.32 -0.2175  0.0176  0.2351   956.4741  0.161217 -348.705565 -348.698847 -348.697903 -348.736229  28.865 -1933.911829 -1946.584374 -1957.253282 -1804.154891
39711    gdb_39712             C1CC11C2C3C=CC1N23       3.44309    1.684250    1.484630   1.7261   79.40 -0.2104  0.0021  0.2125   939.0242  0.149716 -364.749649 -364.743027 -364.742083 -364.780303  27.909 -1812.970765 -1824.814370 -1834.890282 -1689.584925
39712    gdb_39713             C1CC11C2C=CC3C2N13       3.34337    1.749940    1.552120   1.4145   79.96 -0.2252  0.0020  0.2271   918.0981  0.149361 -364.745298 -364.738680 -364.737736 -364.775866  28.127 -1810.240473 -1822.086588 -1832.162500 -1686.800668
39713    gdb_39714             C1NC11C2C3C1N=CN23       3.52339    1.780020    1.567660   2.1969   71.37 -0.2381 -0.0135  0.2246   871.7757  0.126927 -396.847548 -396.841273 -396.840328 -396.877971  25.865 -1577.194926 -1587.477916 -1596.367208 -1466.418880
39714    gdb_39715             C1NC11C2C3C=CC1N23       3.51051    1.691080    1.486330   2.4071   75.68 -0.2167 -0.0043  0.2124   916.6915  0.138513 -380.789749 -380.783297 -380.782353 -380.820287  26.981 -1689.529704 -1700.590806 -1710.073722 -1572.448448
39715    gdb_39716             C1OC11C2C3C1N=CN23       3.57753    1.784390    1.574710   3.0461   67.74 -0.2467 -0.0147  0.2319   855.0432  0.114160 -416.729017 -416.722858 -416.721914 -416.759375  25.090 -1515.086595 -1524.553823 -1532.850747 -1411.007325
39716    gdb_39717             C1OC11C2C3C=CC1C23       3.45194    1.686130    1.480810   1.6470   75.42 -0.2212  0.0074  0.2287   918.7621  0.137295 -384.629790 -384.623328 -384.622384 -384.660328  27.211 -1750.029102 -1761.084556 -1770.567472 -1633.308036
39717    gdb_39718             C1OC11C2C3C=CC1N23       3.57774    1.688500    1.484290   2.9370   71.66 -0.2187 -0.0091  0.2096   900.6277  0.125700 -400.671986 -400.665622 -400.664678 -400.702495  26.288 -1627.903301 -1638.131070 -1647.020990 -1517.541410
39718    gdb_39719             C1CC11C2C3C=CC2C13       4.93557    1.339260    1.222480   0.0005   84.45 -0.2181  0.0083  0.2264  1056.4886  0.160839 -348.675405 -348.668704 -348.667760 -348.706071  28.730 -1914.986158 -1927.669370 -1938.338278 -1785.230475
39719    gdb_39720             C1CC11C2C3C=CC2N13       5.02565    1.395550    1.272740   1.5846   80.70 -0.2172 -0.0061  0.2111  1013.1754  0.149011 -364.706841 -364.700234 -364.699290 -364.737398  28.099 -1786.108360 -1797.961377 -1808.037289 -1662.661652
39720    gdb_39721             C1OC11C2C3C=CC2C13       5.15579    1.351880    1.239700   1.7522   76.50 -0.2223  0.0016  0.2239  1007.9845  0.137122 -384.601918 -384.595508 -384.594564 -384.632394  27.031 -1732.539171 -1743.627255 -1753.110171 -1615.779199
39721    gdb_39722              C1CC11C2C3CC1CC23       3.09929    1.638030    1.601050   0.1245   84.81 -0.2444  0.0969  0.3412   972.5207  0.186506 -349.954746 -349.948029 -349.947085 -349.985370  29.361 -2089.932530 -2104.382807 -2116.237707 -1946.779529
39722    gdb_39723              C1CC11C2C3CC1CN23       3.20299    1.652610    1.612520   1.6837   81.06 -0.2325  0.0970  0.3295   948.6328  0.174848 -365.994546 -365.987943 -365.986998 -366.025129  28.445 -1966.303217 -1979.935850 -1991.197126 -1829.501862
39723    gdb_39724              C1CC11C2C3CC1OC23       3.23476    1.663280    1.623410   1.4293   77.39 -0.2281  0.0954  0.3235   931.0707  0.162212 -385.870585 -385.864067 -385.863123 -385.901139  27.987 -1900.787512 -1913.584930 -1924.253838 -1770.705524
39724    gdb_39725              C1CC11C2C3OC1OC23       3.37821    1.697110    1.654420   1.8641   69.80 -0.2387  0.0867  0.3254   887.8062  0.138133 -421.789712 -421.783453 -421.782509 -421.820143  26.406 -1713.705744 -1724.887954 -1734.370870 -1596.661510
39725    gdb_39726            C1CC11C2CC3C(C2)N13       3.12852    1.708070    1.664660   1.5742   81.29 -0.2374  0.0988  0.3362   935.5425  0.174667 -365.997568 -365.990987 -365.990043 -366.028078  28.523 -1968.199549 -1981.845987 -1993.107891 -1831.352386
39726    gdb_39727              C1NC11C2C3CC1CN23       3.25428    1.662870    1.626680   2.7836   77.36 -0.2363  0.0784  0.3147   924.7822  0.163604 -382.034916 -382.028469 -382.027525 -382.065401  27.544 -1843.031584 -1855.872928 -1866.541836 -1712.546107
39727    gdb_39728              C1NC11C2C3CC1OC23       3.28723    1.673370    1.639150   1.9310   73.70 -0.2274  0.0825  0.3100   907.1098  0.151078 -401.911124 -401.904786 -401.903841 -401.941557  27.013 -1777.621928 -1789.643118 -1799.718402 -1653.841385
39728    gdb_39729              C1NC11C2C3OC1OC23       3.43069    1.707870    1.671630   0.9267   66.16 -0.2358  0.0732  0.3090   863.8723  0.126892 -437.829076 -437.822982 -437.822038 -437.859397  25.480 -1589.802837 -1600.199406 -1609.089326 -1479.066951
39729    gdb_39730              C1OC11C2C3CC1CC23       3.18780    1.654720    1.627990   1.8406   77.32 -0.2501  0.0949  0.3450   929.2323  0.162605 -385.879977 -385.873514 -385.872570 -385.910474  27.700 -1906.681076 -1919.513008 -1930.181916 -1776.563320
39730    gdb_39731              C1OC11C2C3CC1CN23       3.29780    1.671000    1.638090   2.6478   73.63 -0.2437  0.0870  0.3307   905.6508  0.150882 -401.918238 -401.911892 -401.910947 -401.948681  26.802 -1782.086027 -1794.102197 -1804.177481 -1658.311759
39731    gdb_39732              C1OC11C2C3CC1OC23       3.33173    1.677600    1.648630   2.8616   69.85 -0.2344  0.0879  0.3223   889.1583  0.138318 -421.793309 -421.787070 -421.786126 -421.823690  26.289 -1715.962894 -1727.157654 -1736.640570 -1598.887284
39732    gdb_39733              C1OC11C2C3OC1OC23       3.47643    1.711920    1.681340   2.2648   62.30 -0.2415  0.0798  0.3213   846.1746  0.114122 -457.710342 -457.704349 -457.703405 -457.740608  24.761 -1527.567122 -1537.138516 -1545.435440 -1423.534287
39733    gdb_39734             C1CC11C2C3CC=C1C23       3.71979    1.539970    1.340740   0.9012   87.18 -0.2039 -0.0325  0.1714  1009.1576  0.159883 -348.632847 -348.625879 -348.624935 -348.663744  29.487 -1888.280630 -1900.796297 -1911.465205 -1758.669901
39734    gdb_39735             C1CC11C2C3N2CC=C13       3.78653    1.571520    1.375230   1.0130   83.03 -0.2088 -0.0474  0.1615   975.7727  0.147898 -364.663656 -364.656764 -364.655820 -364.694508  28.835 -1759.009383 -1770.683561 -1780.759473 -1635.747791
39735    gdb_39736             C1CC11N2C3CC=C1C23       3.72762    1.602880    1.402980   0.9191   83.68 -0.2084 -0.0391  0.1693   967.3416  0.147947 -364.669212 -364.662313 -364.661368 -364.700047  28.868 -1762.495823 -1774.165608 -1784.240893 -1639.223563
39736    gdb_39737             C1NC11C2C3CC=C1C23       3.78232    1.553960    1.353160   1.3623   83.29 -0.2137 -0.0408  0.1729   981.4734  0.148815 -364.677219 -364.670445 -364.669501 -364.707980  28.490 -1767.520288 -1779.268512 -1789.344424 -1644.201592
39737    gdb_39738             C1NC11C2C3CN=C1N23       4.02259    1.586750    1.366740   1.2933   74.63 -0.2419 -0.0559  0.1860   940.3764  0.125688 -396.786939 -396.780429 -396.779485 -396.817574  26.573 -1539.162233 -1549.297758 -1558.187678 -1428.519218
39738    gdb_39739             C1NC11C2C3N2CC=C13       3.84966    1.588090    1.390810   1.8517   79.26 -0.2171 -0.0553  0.1618   947.4539  0.136853 -380.707864 -380.701178 -380.700234 -380.738568  27.803 -1638.146130 -1649.060394 -1658.543310 -1521.169040
39739    gdb_39740             C1OC11C2C3CC=C1C23       3.85035    1.554450    1.354980   2.4336   79.39 -0.2239 -0.0425  0.1814   963.2465  0.136177 -384.561647 -384.555008 -384.554064 -384.592340  27.629 -1707.268756 -1718.213141 -1727.696057 -1590.644954
39740    gdb_39741             C1OC11C2C3CN=C1N23       4.08920    1.590450    1.372130   2.8983   70.91 -0.2523 -0.0593  0.1930   921.1265  0.113064 -416.669245 -416.662873 -416.661929 -416.699800  25.714 -1477.579127 -1486.912696 -1495.209620 -1373.623476
39741    gdb_39742             C1OC11C2C3N2CC=C13       3.91975    1.588620    1.392400   2.0947   75.35 -0.2256 -0.0572  0.1685   929.5376  0.124201 -400.591760 -400.585210 -400.584266 -400.622394  26.943 -1577.560764 -1587.671816 -1596.561736 -1467.277312
39742    gdb_39743              C1CC11C2C3C1CCN23       3.12014    1.663520    1.490790   1.4087   81.63 -0.2294  0.0949  0.3242   977.0195  0.173631 -365.961209 -365.954259 -365.953315 -365.992200  29.254 -1945.383949 -1958.798836 -1970.060740 -1808.838618
39743    gdb_39744              C1CC11C2C3CCC1C23       3.03129    1.640130    1.462010   0.3154   85.18 -0.2368  0.0954  0.3322  1006.7895  0.185310 -349.923035 -349.915926 -349.914982 -349.954153  30.214 -2070.033592 -2084.237886 -2096.092786 -1927.190581
39744    gdb_39745              C1CC11C2C3CCC1N23       3.12979    1.641770    1.465250   1.6705   81.35 -0.2223  0.0867  0.3090   987.9393  0.173772 -365.968607 -365.961574 -365.960630 -365.999754  29.316 -1950.026261 -1963.389065 -1974.650969 -1813.578821
39745    gdb_39746              C1CC11C2C3COC1C23       3.15413    1.687980    1.490330   1.5970   78.18 -0.2345  0.0912  0.3257   958.3241  0.161346 -385.842741 -385.835877 -385.834933 -385.873729  28.625 -1883.315151 -1895.895452 -1906.564360 -1753.505502
39746    gdb_39747              C1CC11C2C3OCC1C23       3.20894    1.657150    1.482360   1.5438   78.18 -0.2219  0.0933  0.3151   961.2679  0.161136 -385.839142 -385.832303 -385.831359 -385.870092  28.649 -1881.056746 -1893.652735 -1904.321643 -1751.223252
39747    gdb_39748              C1CC11C2OCC3C2N13       3.17448    1.748590    1.555950   0.4713   74.42 -0.2331  0.0841  0.3172   920.6080  0.149492 -401.880558 -401.873831 -401.872887 -401.911393  27.838 -1758.441488 -1770.218577 -1780.294489 -1634.913204
39748    gdb_39749              C1NC11C2C3C1CCN23       3.15801    1.693220    1.511170   2.4720   77.91 -0.2259  0.0738  0.2997   949.3630  0.162488 -382.003687 -381.996898 -381.995954 -382.034591  28.297 -1823.435105 -1836.061841 -1846.730749 -1693.212555
39749    gdb_39750              C1NC11C2C3CCC1N23       3.19039    1.642190    1.462440   2.5195   77.66 -0.2283  0.0762  0.3045   967.2676  0.162594 -382.009226 -382.002364 -382.001420 -382.040264  28.372 -1826.910877 -1839.491805 -1850.160713 -1696.772413
39750    gdb_39751              C1NC11C2C3COC1C23       3.21496    1.684950    1.485470   0.9912   74.42 -0.2328  0.0840  0.3167   938.5608  0.150149 -401.883295 -401.876587 -401.875643 -401.914202  27.704 -1760.158980 -1771.947992 -1782.023904 -1636.675876
39751    gdb_39752              C1OC11C2C3C1CCN23       3.18061    1.722620    1.533870   2.0021   74.35 -0.2375  0.0862  0.3238   925.6637  0.149856 -401.889028 -401.882337 -401.881392 -401.919906  27.511 -1763.756489 -1775.556168 -1785.631453 -1640.255188
39752    gdb_39753              C1OC11C2C3CCC1C23       3.15172    1.628840    1.449190   1.9508   77.67 -0.2465  0.0850  0.3315   972.6316  0.161349 -385.848143 -385.841273 -385.840329 -385.879175  28.581 -1886.704955 -1899.281490 -1909.950398 -1756.922916
39753    gdb_39754              C1OC11C2C3CCC1N23       3.25348    1.633190    1.455500   2.9662   73.97 -0.2345  0.0748  0.3093   953.0812  0.149750 -401.891879 -401.885099 -401.884155 -401.922906  27.692 -1765.545517 -1777.289348 -1787.365260 -1642.137715
39754    gdb_39755              C1OC11C2C3COC1C23       3.28624    1.670940    1.474090   2.1469   70.68 -0.2396  0.0795  0.3191   925.7640  0.137332 -421.765959 -421.759332 -421.758388 -421.796849  27.018 -1698.800522 -1709.751809 -1719.234725 -1582.044315
39755    gdb_39756              C1OC11C2C3OCC1C23       3.33972    1.644720    1.469790   0.8975   70.68 -0.2371  0.0860  0.3231   926.7950  0.137164 -421.763839 -421.757246 -421.756302 -421.794683  27.026 -1697.470203 -1708.442826 -1717.925742 -1580.685131
39756    gdb_39757              C1CC11C2C3CCC2C13       4.52804    1.292630    1.174910   0.2588   87.29 -0.2548  0.1042  0.3591  1124.8926  0.185161 -349.903044 -349.895987 -349.895042 -349.934131  29.906 -2057.489059 -2071.725984 -2083.580256 -1914.626595
39757    gdb_39758              C1CC11C2C3COC2C13       4.77037    1.303950    1.194280   1.4415   79.56 -0.2351  0.1053  0.3404  1073.4234  0.161110 -385.822674 -385.815905 -385.814960 -385.853543  28.404 -1870.722928 -1883.362842 -1894.031122 -1740.838605
39758    gdb_39759              C1NC11C2C3CCN2C13       4.73127    1.332660    1.210030   2.5586   80.15 -0.2297  0.0855  0.3151  1065.3557  0.162086 -381.973957 -381.967188 -381.966244 -382.004815  28.284 -1804.779262 -1817.418549 -1828.087457 -1674.527847
39759    gdb_39760              C1NC11C2C3COC2C13       4.88003    1.312030    1.204390   2.2064   75.72 -0.2393  0.0823  0.3215  1045.6490  0.150037 -401.865037 -401.858452 -401.857508 -401.895770  27.440 -1748.701921 -1760.568116 -1770.644028 -1625.109631
39760    gdb_39761              C1OC11C2C3CCC2C13       4.71592    1.304080    1.190600   1.8960   79.43 -0.2523  0.0976  0.3499  1075.3992  0.161501 -385.830344 -385.823592 -385.822648 -385.861231  28.144 -1875.535922 -1888.186504 -1898.855412 -1745.662895
39761    gdb_39762              C1OC11C2C3CCN2C13       4.82375    1.335190    1.215210   3.1925   76.16 -0.2353  0.0886  0.3239  1044.8525  0.149446 -401.856740 -401.850096 -401.849152 -401.887523  27.484 -1743.495478 -1755.324651 -1765.400563 -1619.934564
39762    gdb_39763              C1OC11C2C3COC2C13       4.97827    1.316040    1.210760   2.5860   71.79 -0.2436  0.0998  0.3434  1024.4166  0.137368 -421.749133 -421.742663 -421.741718 -421.779807  26.664 -1688.242056 -1699.291862 -1708.774150 -1571.350307
39763    gdb_39764              C1CC11C2C=CC1C=C2       2.78950    1.867900    1.636840   0.0446   82.34 -0.2151 -0.0024  0.2127   925.1338  0.161162 -348.722729 -348.715953 -348.715008 -348.753264  29.446 -1944.682394 -1957.318543 -1967.986823 -1814.844507
39764    gdb_39765              C1OC11C2C=CC1C=C2       2.84525    1.902110    1.671550   1.6893   75.30 -0.2282 -0.0042  0.2240   881.3994  0.137466 -384.651654 -384.645172 -384.644228 -384.682018  27.655 -1763.748959 -1774.791862 -1784.274778 -1646.918706
39765    gdb_39766              C1C2C1C1CC2C11CO1       2.95641    1.850610    1.502790   1.8428   78.17 -0.2551  0.0860  0.3411   937.4339  0.161492 -385.825257 -385.818619 -385.817674 -385.855797  28.534 -1872.343784 -1885.065901 -1895.734182 -1742.253011
39766    gdb_39767              C1C2C1C1CC2C11CC1       2.92449    1.781940    1.458150   0.1784   85.55 -0.2446  0.0979  0.3425   987.9559  0.185291 -349.897025 -349.890106 -349.889162 -349.927751  30.225 -2053.712083 -2068.035603 -2079.890503 -1910.623088
39767    gdb_39768              C1CC11C2CC1C1OC21       2.96569    1.841800    1.502320   1.7928   78.02 -0.2455  0.0879  0.3334   938.6205  0.161020 -385.820333 -385.813618 -385.812674 -385.850992  28.689 -1869.253930 -1881.927729 -1892.596637 -1739.237830
39768    gdb_39769              C1CC11C2CC1N1CC21       3.02605    1.793750    1.475360   1.5588   82.23 -0.2247  0.0975  0.3222   962.2921  0.173578 -365.934942 -365.928152 -365.927208 -365.965599  29.337 -1928.901170 -1942.416459 -1953.678363 -1792.146251
39769    gdb_39770              C1C2C1C1OC2C11CC1       2.99962    1.797750    1.459920   1.6423   77.70 -0.2364  0.0822  0.3186   955.0337  0.161030 -385.812983 -385.806208 -385.805264 -385.843691  28.975 -1864.641738 -1877.277887 -1887.946795 -1734.656387
39770    gdb_39771              C1CC11C2OC1C1NC21       3.02306    1.835900    1.485230   1.4891   74.48 -0.2300  0.0761  0.3062   928.4462  0.149313 -401.850558 -401.843878 -401.842934 -401.881249  28.252 -1739.616218 -1751.422800 -1761.498712 -1615.997572
39771    gdb_39772              C1CC11C2OC1C1OC21       3.03786    1.858090    1.501870   0.2261   70.28 -0.2371  0.0660  0.3030   906.7161  0.136534 -421.732847 -421.726254 -421.725310 -421.763510  27.521 -1678.022444 -1688.995067 -1698.477983 -1561.123793
39772    gdb_39773            C1C2C3CC(N12)C31CN1       3.75289    1.536640    1.409660   2.2119   78.93 -0.2280  0.0771  0.3051   976.8597  0.162361 -381.974774 -381.968100 -381.967155 -382.005420  28.510 -1805.291937 -1817.990837 -1828.659117 -1674.907490
39773    gdb_39774              C1NC11C2NC1C1NC21       3.01057    1.869450    1.511890   2.7341   75.12 -0.2273  0.0729  0.3003   915.0639  0.151077 -398.013719 -398.007189 -398.006244 -398.044233  27.815 -1681.126104 -1693.026185 -1703.101469 -1557.036199
39774    gdb_39775              C1NC11C2NC1C1OC21       3.02569    1.893870    1.530170   2.2132   70.82 -0.2361  0.0612  0.2973   893.1932  0.138272 -417.896465 -417.890014 -417.889070 -417.926962  27.103 -1619.819102 -1630.880203 -1640.363119 -1502.456094
39775    gdb_39776              C1C2C1C1OC2C11CN1       3.01892    1.836580    1.485630   1.3947   74.16 -0.2431  0.0662  0.3093   926.4396  0.150009 -401.856103 -401.849524 -401.848580 -401.886657  27.975 -1743.095755 -1754.965715 -1765.041627 -1619.391141
39776    gdb_39777              C1NC11C2OC1C1NC21       3.05893    1.865520    1.508940   1.8381   71.05 -0.2334  0.0676  0.3010   901.6942  0.138117 -417.892858 -417.886368 -417.885423 -417.923392  27.304 -1617.555677 -1628.592305 -1638.074594 -1500.215887
39777    gdb_39778              C1NC11C2OC1C1OC21       3.07449    1.889820    1.526960   1.3955   66.85 -0.2454  0.0548  0.3002   879.9381  0.125322 -437.774824 -437.768420 -437.767476 -437.805335  26.567 -1555.759218 -1565.961260 -1574.851180 -1445.142559
39778    gdb_39779              C1OC11C2CC1C1NC21       3.01787    1.862290    1.521670   2.9617   74.97 -0.2276  0.0804  0.3081   914.9535  0.149820 -401.861462 -401.854951 -401.854006 -401.891937  27.756 -1746.458576 -1758.371207 -1768.446491 -1622.704389
39779    gdb_39780              C1OC11C2CC1C1OC21       3.03133    1.890480    1.542400   3.5435   70.71 -0.2546  0.0844  0.3390   892.4071  0.137176 -421.745421 -421.739006 -421.738062 -421.775871  26.955 -1685.912743 -1696.997062 -1706.479978 -1568.880432
39780    gdb_39781            C1C2C3CC(N12)C31CO1       3.82601    1.532220    1.413060   1.4341   74.97 -0.2344  0.0907  0.3251   959.1267  0.149659 -401.858021 -401.851452 -401.850508 -401.888616  27.771 -1744.299317 -1756.175553 -1766.251465 -1620.620431
39781    gdb_39782              C1OC11C2NC1C1NC21       3.04558    1.882540    1.525440   2.8159   71.35 -0.2348  0.0719  0.3067   896.0688  0.138410 -417.896166 -417.889752 -417.888808 -417.926608  27.034 -1619.631477 -1630.715796 -1640.198712 -1502.233956
39782    gdb_39783              C1OC11C2NC1C1OC21       3.05738    1.912140    1.546310   2.7054   67.06 -0.2410  0.0624  0.3034   873.5464  0.125644 -437.778892 -437.772561 -437.771616 -437.809315  26.295 -1558.311925 -1568.559774 -1577.449067 -1447.640045
39783    gdb_39784              C1C2C1C1OC2C11CO1       3.03319    1.865330    1.504130   0.1230   70.46 -0.2545  0.0772  0.3317   904.6776  0.137250 -421.740696 -421.734207 -421.733263 -421.771213  27.250 -1682.947763 -1693.985646 -1703.468562 -1565.957495
39784    gdb_39785              C1OC11C2OC1C1NC21       3.09624    1.877460    1.522250   1.5953   67.38 -0.2399  0.0687  0.3087   882.7303  0.125491 -437.775412 -437.769047 -437.768102 -437.805865  26.482 -1556.128194 -1566.354708 -1575.244000 -1445.475139
39785    gdb_39786              C1OC11C2OC1C1OC21       3.10830    1.906530    1.542580   1.7013   63.19 -0.2530  0.0579  0.3109   860.4201  0.112720 -457.657289 -457.651011 -457.650067 -457.687724  25.724 -1494.275887 -1503.668441 -1511.965365 -1390.349101
39786    gdb_39787              C1CC11C2CC1C21CC1       3.28578    1.448550    1.177260   0.0205   88.37 -0.2558  0.1055  0.3613  1121.7496  0.182971 -349.862121 -349.854408 -349.853464 -349.893820  32.128 -2031.809509 -2045.634787 -2057.489687 -1889.331080
39787    gdb_39788              C1CC11C2CC1C21CO1       3.44039    1.435490    1.181200   1.7868   80.41 -0.2543  0.0977  0.3520  1080.6127  0.159352 -385.789136 -385.781735 -385.780791 -385.820631  30.357 -1849.677531 -1861.920859 -1872.589767 -1720.186029
39788    gdb_39789              C1CC11C2NC1C21CO1       3.50173    1.427400    1.174670   2.1185   77.09 -0.2382  0.0823  0.3205  1068.7217  0.147889 -401.819617 -401.812273 -401.811328 -401.851144  29.689 -1720.200462 -1731.590378 -1741.665662 -1597.106414
39789    gdb_39790              C1CC11C2OC1C21CC1       3.36731    1.436690    1.165800   1.8884   81.01 -0.2292  0.0810  0.3102  1099.2201  0.158397 -385.769399 -385.761755 -385.760811 -385.801174  31.082 -1837.292386 -1849.383230 -1860.052138 -1707.976587
39790    gdb_39791              C1CC11C2OC1C21CN1       3.44294    1.434620    1.169860   2.7313   77.19 -0.2337  0.0747  0.3085  1075.4192  0.147294 -401.810656 -401.803210 -401.802266 -401.842275  30.110 -1714.577354 -1725.903264 -1735.979176 -1591.541037
39791    gdb_39792              C1CC11C2OC1C21CO1       3.50524    1.430840    1.171650   3.3227   73.19 -0.2412  0.0678  0.3090  1057.1419  0.134648 -421.693270 -421.685942 -421.684998 -421.724836  29.310 -1653.187521 -1663.698924 -1673.181840 -1536.855510
39792    gdb_39793              C1NC11C2CC1C21CN1       3.39443    1.468260    1.196990   0.8617   80.69 -0.2387  0.0806  0.3194  1068.5910  0.160898 -381.947520 -381.940182 -381.939237 -381.978952  30.186 -1788.189807 -1800.472041 -1811.140321 -1658.298582
39793    gdb_39794              C1NC11C2CC1C21CO1       3.47286    1.458360    1.196970   1.8497   76.69 -0.2454  0.0767  0.3221  1051.4394  0.148241 -401.831474 -401.824249 -401.823305 -401.862850  29.418 -1727.640836 -1739.105425 -1749.181337 -1604.452034
39794    gdb_39795              C1NC11C2NC1C21CN1       3.44461    1.461510    1.190320   0.7668   77.27 -0.2336  0.0686  0.3022  1056.2902  0.149447 -397.977710 -397.970434 -397.969490 -398.009165  29.514 -1658.530132 -1669.962091 -1680.038003 -1535.030714
39795    gdb_39796              C1NC11C2NC1C21CO1       3.53456    1.449220    1.189660   1.7413   73.37 -0.2429  0.0665  0.3094  1039.8132  0.136762 -417.861234 -417.854067 -417.853123 -417.892642  28.751 -1597.711333 -1608.323137 -1617.806053 -1480.919985
39796    gdb_39797              C1NC11C2OC1C21CN1       3.46606    1.458570    1.185050   1.5969   73.58 -0.2416  0.0606  0.3022  1046.1689  0.136162 -417.852578 -417.845307 -417.844363 -417.884093  29.151 -1592.279615 -1602.826158 -1612.309074 -1475.555411
39797    gdb_39798              C1NC11C2OC1C21CO1       3.53341    1.452780    1.186110   2.7771   69.60 -0.2509  0.0538  0.3047  1028.5069  0.123495 -437.734716 -437.727564 -437.726619 -437.766168  28.356 -1530.591087 -1540.323752 -1549.213044 -1420.564914
39798    gdb_39799              C1OC11C2CC1C21CO1       3.49506    1.475690    1.208310   1.6564   72.91 -0.2578  0.0907  0.3485  1028.9693  0.135577 -421.715409 -421.708300 -421.707356 -421.746729  28.648 -1667.079942 -1677.728770 -1687.211686 -1550.593564
39799    gdb_39800              C1OC11C2NC1C21CO1       3.55797    1.465380    1.200370   0.5756   69.57 -0.2488  0.0699  0.3187  1017.6032  0.124064 -437.744693 -437.737634 -437.736690 -437.776057  27.995 -1536.851745 -1546.642768 -1555.532688 -1426.770351
39800    gdb_39801              C1OC11C2OC1C21CO1       3.55475    1.468270    1.196100   1.8752   65.87 -0.2594  0.0521  0.3115  1006.6564  0.110828 -457.617946 -457.610907 -457.609963 -457.649354  27.572 -1469.587800 -1478.502820 -1486.799744 -1366.271581
39801    gdb_39802               C1CC11C2CC1C=CC2       2.79002    1.582100    1.547020   0.1801   86.79 -0.2288  0.0226  0.2514  1012.4951  0.185164 -349.936339 -349.929052 -349.928108 -349.967506  30.887 -2078.381972 -2092.474569 -2104.329469 -1935.569708
39802    gdb_39803               C1CC11C2CC1N=CO2       2.99642    1.660720    1.607000   1.9888   75.14 -0.2447  0.0178  0.2625   932.4506  0.150272 -401.923910 -401.917072 -401.916128 -401.954833  28.100 -1785.645258 -1797.352693 -1807.428605 -1662.172195
39803    gdb_39804               C1CC11C2CC=CC1O2       2.90019    1.593760    1.557230   1.7054   79.18 -0.2322  0.0056  0.2379   976.4964  0.160849 -385.854731 -385.847618 -385.846674 -385.885846  29.549 -1890.838984 -1903.263035 -1913.931943 -1761.109029
39804    gdb_39805               C1NC11C2CC1N=CO2       3.01841    1.692010    1.635930   2.1666   71.54 -0.2417  0.0128  0.2545   905.2273  0.139106 -417.964869 -417.958204 -417.957259 -417.995672  27.145 -1662.743228 -1673.670042 -1683.152330 -1545.572237
39805    gdb_39806               C1NC11C2CC=CC1O2       2.95405    1.590560    1.561360   2.3215   75.63 -0.2314  0.0004  0.2319   955.4193  0.149645 -401.895448 -401.888492 -401.887547 -401.926472  28.640 -1767.785097 -1779.418486 -1789.493771 -1644.375412
39806    gdb_39807               C1OC11C2CC1C=CC2       2.81740    1.635800    1.595150   1.7000   79.44 -0.2321  0.0191  0.2512   962.6997  0.161356 -385.863316 -385.856284 -385.855340 -385.894367  29.177 -1896.226149 -1908.701028 -1919.369936 -1766.456033
39807    gdb_39808               C1OC11C2CC1N=CO2       3.04408    1.705710    1.651150   3.1082   67.87 -0.2444  0.0112  0.2556   886.4447  0.126323 -437.845530 -437.838962 -437.838017 -437.876297  26.415 -1600.127870 -1610.227000 -1619.116292 -1489.671853
39808    gdb_39809               C1OC11C2CC=CC1O2       2.99851    1.585100    1.564000   2.8714   71.70 -0.2400 -0.0031  0.2369   938.9371  0.136905 -421.777624 -421.770768 -421.769824 -421.808604  27.904 -1706.120415 -1716.928002 -1726.410918 -1589.420684
39809    gdb_39810                C1CC11C2CC1CCC2       2.71806    1.476630    1.475200   0.1562   88.60 -0.2588  0.0876  0.3463  1078.0538  0.209326 -351.144071 -351.136404 -351.135460 -351.175672  32.292 -2208.393051 -2224.024300 -2237.065192 -2052.482165
39810    gdb_39811                C1CC11C2CC1COC2       2.88891    1.496920    1.480690   1.3251   81.96 -0.2411  0.0877  0.3288  1029.2003  0.185164 -387.061782 -387.054357 -387.053412 -387.093256  30.690 -2020.422730 -2034.428104 -2046.282376 -1877.547089
39811    gdb_39812                C1CC11C2CC1OCC2       2.65482    1.604400    1.539680   1.4330   81.68 -0.2316  0.0857  0.3173  1012.9184  0.185122 -387.060858 -387.053394 -387.052450 -387.092313  30.902 -2019.842912 -2033.823812 -2045.678712 -1876.955348
39812    gdb_39813                C1CC11C2CC1OCO2       2.79345    1.644660    1.567400   1.7842   74.62 -0.2384  0.0868  0.3252   962.6303  0.161173 -422.982049 -422.974882 -422.973938 -423.013263  29.362 -1834.056322 -1846.445860 -1857.114768 -1704.132466
39813    gdb_39814                C1CC11C2CCCC1O2       2.83774    1.491650    1.483310   1.6139   81.13 -0.2353  0.0798  0.3150  1040.2793  0.185002 -387.066843 -387.059296 -387.058352 -387.098535  30.955 -2023.598553 -2037.527371 -2049.382271 -1880.859709
39814    gdb_39815                C1CC11C2CN1CCO2       2.72820    1.656360    1.597910   0.4296   78.16 -0.2104  0.0873  0.2978   974.1494  0.173201 -403.088592 -403.081231 -403.080287 -403.119982  30.191 -1888.642075 -1901.798429 -1913.060333 -1752.091097
39815    gdb_39816                C1CC11C2COCC1O2       2.78218    1.622460    1.540190   1.3908   74.72 -0.2329  0.0794  0.3123   974.7540  0.160790 -422.982762 -422.975496 -422.974552 -423.014171  29.372 -1834.503736 -1846.831151 -1857.500059 -1704.702245
39816    gdb_39817                C1NC11C2CC1OCC2       2.82780    1.561760    1.545350   1.3518   78.32 -0.2343  0.0843  0.3186   994.3846  0.174115 -403.103895 -403.096613 -403.095669 -403.135271  29.896 -1898.244845 -1911.450772 -1922.712676 -1761.685082
39817    gdb_39818                C1NC11C2CC1OCO2       2.81538    1.673060    1.593880   2.2440   71.12 -0.2442  0.0733  0.3175   935.3180  0.150047 -439.023187 -439.016206 -439.015262 -439.054256  28.406 -1711.266616 -1722.883690 -1732.959602 -1587.629145
39818    gdb_39819                C1NC11C2CCCC1O2       2.89229    1.493870    1.477610   2.3675   77.44 -0.2433  0.0697  0.3130  1019.4901  0.173829 -403.107276 -403.099905 -403.098961 -403.138830  30.031 -1900.366453 -1913.516532 -1924.778436 -1763.918386
39819    gdb_39820                C1NC11C2COCC1N2       2.78103    1.608320    1.530010   1.5991   74.73 -0.2295  0.0692  0.2987   972.9261  0.162525 -419.139200 -419.131982 -419.131038 -419.170602  29.180 -1771.794879 -1784.151787 -1794.820695 -1641.628805
39820    gdb_39821                C1NC11C2COCC1O2       2.82489    1.621940    1.545990   1.5724   71.07 -0.2402  0.0687  0.3088   952.9169  0.149569 -439.022905 -439.015801 -439.014857 -439.054213  28.472 -1711.089659 -1722.629549 -1732.705461 -1587.602163
39821    gdb_39822                C1OC11C2CC1CCC2       2.73387    1.536370    1.528920   1.6024   81.24 -0.2526  0.0822  0.3348  1022.8763  0.185563 -387.072047 -387.064650 -387.063706 -387.103503  30.584 -2026.864110 -2040.887054 -2052.741954 -1883.977173
39822    gdb_39823                C1OC11C2CC1COC2       2.92113    1.554060    1.530450   2.3084   74.58 -0.2476  0.0748  0.3224   975.3595  0.161446 -422.988927 -422.981787 -422.980842 -423.020224  28.970 -1838.372329 -1850.778810 -1861.447090 -1708.500557
39823    gdb_39824                C1OC11C2CC1OCC2       2.68129    1.659740    1.587540   2.1411   74.50 -0.2401  0.0760  0.3162   962.7459  0.161329 -422.986190 -422.979025 -422.978081 -423.017435  29.193 -1836.654837 -1849.045630 -1859.714538 -1706.750434
39824    gdb_39825                C1OC11C2CC1OCO2       2.83502    1.690730    1.611290   2.4489   67.44 -0.2532  0.0652  0.3184   914.9985  0.137335 -458.905192 -458.898336 -458.897391 -458.936179  27.644 -1649.494630 -1660.301590 -1669.783879 -1532.543268
39825    gdb_39826                C1OC11C2CCCC1O2       2.94060    1.492670    1.469700   2.8038   73.57 -0.2489  0.0700  0.3189  1003.7798  0.161001 -422.989218 -422.981932 -422.980988 -423.020743  29.353 -1838.554934 -1850.869798 -1861.538706 -1708.826234
39826    gdb_39827                C1OC11C2COCC1N2       2.83221    1.596190    1.528330   0.5386   70.99 -0.2366  0.0760  0.3126   957.7119  0.149721 -439.022006 -439.014884 -439.013940 -439.053368  28.495 -1710.525528 -1722.054123 -1732.130035 -1587.071917
39827    gdb_39828                C1OC11C2COCC1O2       2.86498    1.616180    1.547140   1.5284   67.23 -0.2456  0.0748  0.3204   936.6639  0.136733 -458.904709 -458.897689 -458.896745 -458.936001  27.793 -1649.191543 -1659.895592 -1669.378508 -1532.431571
39828    gdb_39829            C1C2C1C1(CC1)C1CN21       2.78157    1.744430    1.373030   1.4396   81.65 -0.2257  0.0773  0.3029  1009.3516  0.173002 -365.954761 -365.947577 -365.946632 -365.986011  30.264 -1941.337771 -1954.605821 -1965.867098 -1804.954965
39829    gdb_39830            C1C2C1C1(CN1)C1CN21       2.82044    1.772770    1.387540   1.8926   78.00 -0.2281  0.0649  0.2929   982.2129  0.161920 -381.995414 -381.988389 -381.987445 -382.026582  29.282 -1818.243723 -1830.722367 -1841.391275 -1688.186835
39830    gdb_39831            C1C2C3NC3C3(CN3)C12       2.82297    1.759930    1.382110   2.9180   78.49 -0.2260  0.0635  0.2895   985.5385  0.162357 -382.004387 -381.997410 -381.996466 -382.035495  29.272 -1823.874361 -1836.383126 -1847.052034 -1693.779823
39831    gdb_39832            C1C2C1C1(CO1)C1CN21       2.85316    1.794280    1.398300   1.0326   74.33 -0.2329  0.0583  0.2912   961.0169  0.149063 -401.877937 -401.871000 -401.870056 -401.909092  28.559 -1756.796787 -1768.442099 -1778.518011 -1633.469305
39832    gdb_39833            C1C2C3NC3C3(CO3)C12       2.86728    1.768300    1.386890   3.0913   74.70 -0.2327  0.0597  0.2924   966.9951  0.149612 -401.886501 -401.879634 -401.878689 -401.917544  28.515 -1762.170774 -1773.860011 -1783.935296 -1638.773011
39833    gdb_39834            C1C2C3OC3C3(CO3)C12       2.93891    1.769820    1.398890   3.2445   70.82 -0.2537  0.0543  0.3080   946.3304  0.136932 -421.771000 -421.764228 -421.763284 -421.802011  27.710 -1701.963795 -1712.824094 -1722.307010 -1585.283517
39834    gdb_39835            C1C2C3CN3C3(CC3)C12       2.72326    1.806620    1.401690   1.3910   81.84 -0.2151  0.0777  0.2928   997.7851  0.172960 -365.958373 -365.951212 -365.950267 -365.989553  30.304 -1943.604333 -1956.886816 -1968.148093 -1807.177602
39835    gdb_39836            C1C2C3CC3C3(CC3)C12       2.67275    1.735440    1.350920   0.2977   85.13 -0.2421  0.0787  0.3207  1037.8138  0.184813 -349.919743 -349.912426 -349.911482 -349.951088  31.168 -2067.967832 -2082.041604 -2093.896504 -1925.267265
39836    gdb_39837              C1CC11C2CC2C2OC12       2.85514    1.734050    1.382380   1.8554   78.20 -0.2541  0.0741  0.3282   990.6064  0.160872 -385.850124 -385.843087 -385.842143 -385.881271  29.425 -1887.948050 -1900.419792 -1911.088700 -1758.238175
39837    gdb_39838            C1C2C3NC3C3(CC3)N12       2.83188    1.805740    1.422480   2.1194   78.90 -0.2185  0.0706  0.2891   971.8637  0.161628 -382.002135 -381.995157 -381.994212 -382.033157  29.374 -1822.461211 -1834.969348 -1845.637628 -1692.312707
39838    gdb_39839              C1CC11C2NC2C2NC12       2.81102    1.757240    1.375940   2.5070   79.03 -0.2217  0.0658  0.2874   991.1297  0.161854 -381.998861 -381.991816 -381.990871 -382.030033  29.486 -1820.406747 -1832.872840 -1843.541121 -1690.352369
39839    gdb_39840              C1CC11C2NC2C2OC12       2.88382    1.757310    1.388030   3.1617   75.05 -0.2374  0.0679  0.3053   970.2173  0.149225 -401.884509 -401.877571 -401.876626 -401.915636  28.645 -1760.920776 -1772.565460 -1782.640745 -1637.575724
39840    gdb_39841            C1C2C3OC3C3(CC3)N12       2.90099    1.807100    1.435460   0.9974   75.04 -0.2236  0.0647  0.2883   950.9623  0.148961 -401.887215 -401.880340 -401.879395 -401.918198  28.551 -1762.618815 -1774.303033 -1784.378317 -1639.183402
39841    gdb_39842              C1CC11C2OC2C2OC12       2.95214    1.759880    1.399290   3.2517   71.07 -0.2616  0.0541  0.3157   949.7505  0.136539 -421.768776 -421.761937 -421.760993 -421.799861  27.829 -1700.568215 -1711.386470 -1720.869386 -1583.934372
39842    gdb_39843            C1C2C3OC3C3(CN3)C12       2.89680    1.758480    1.393450   2.3973   74.68 -0.2421  0.0600  0.3020   965.1419  0.149680 -401.889715 -401.882838 -401.881894 -401.920782  28.463 -1764.187588 -1775.870550 -1785.946462 -1640.804886
39843    gdb_39844              C1NC11C2NC2C2NC12       2.85478    1.761580    1.376970   2.2348   75.35 -0.2240  0.0597  0.2838   969.8206  0.150655 -398.039560 -398.032675 -398.031731 -398.070625  28.569 -1697.341564 -1709.018879 -1719.094791 -1573.597417
39844    gdb_39845              C1NC11C2NC2C2OC12       2.92741    1.763780    1.389940   2.0182   71.46 -0.2375  0.0603  0.2978   948.5854  0.138028 -417.924756 -417.917986 -417.917042 -417.955758  27.708 -1637.571959 -1648.432885 -1657.915801 -1520.525843
39845    gdb_39846              C1NC11C2OC2C2OC12       2.99508    1.768210    1.401930   2.6283   67.51 -0.2545  0.0466  0.3011   927.9152  0.125281 -437.808051 -437.801374 -437.800430 -437.839023  26.912 -1576.609460 -1586.640191 -1595.530111 -1466.282083
39846    gdb_39847            C1C2C3CC3C3(CO3)C12       2.74420    1.781420    1.373180   2.0001   77.74 -0.2438  0.0646  0.3085   990.1505  0.160957 -385.844219 -385.837157 -385.836212 -385.875458  29.438 -1884.242610 -1896.698663 -1907.366944 -1754.590465
39847    gdb_39848              C1OC11C2NC2C2NC12       2.88841    1.765940    1.377010   1.5129   71.40 -0.2290  0.0526  0.2816   952.7243  0.137794 -417.922502 -417.915696 -417.914752 -417.953536  27.899 -1636.157554 -1646.995889 -1656.478805 -1519.131518
39848    gdb_39849              C1OC11C2NC2C2OC12       2.96011    1.769520    1.390620   2.0036   67.50 -0.2464  0.0500  0.2964   931.3288  0.125154 -437.806614 -437.799921 -437.798977 -437.837593  27.043 -1575.707729 -1585.728421 -1594.618341 -1465.384745
39849    gdb_39850              C1OC11C2OC2C2OC12       3.02748    1.774630    1.402970   1.5069   63.60 -0.2631  0.0384  0.3015   910.6225  0.112427 -457.689296 -457.682702 -457.681757 -457.720238  26.232 -1514.360567 -1523.554829 -1531.851125 -1410.751929
39850    gdb_39851              C1CC11C2CC3C2CC13       2.98308    1.828190    1.491350   0.1773   85.81 -0.2593  0.0985  0.3578   971.4394  0.185833 -349.907159 -349.900473 -349.899528 -349.937723  29.321 -2060.071259 -2074.540989 -2086.395261 -1916.880608
39851    gdb_39852              C1CC11C2CC3C2OC13       3.06406    1.855040    1.507400   1.5848   78.16 -0.2364  0.0807  0.3171   932.3824  0.161622 -385.827495 -385.820968 -385.820024 -385.858045  28.003 -1873.748149 -1886.539920 -1897.208828 -1743.663651
39852    gdb_39853              C1CC11C2CN3C2CC13       3.09928    1.831820    1.508940   1.5360   81.96 -0.2240  0.0872  0.3113   947.0119  0.174157 -365.941436 -365.934845 -365.933901 -365.971959  28.535 -1932.976214 -1946.616377 -1957.878281 -1796.137208
39853    gdb_39854              C1CC11C2NC3C2OC13       3.11958    1.863850    1.513850   1.6144   74.50 -0.2298  0.0672  0.2970   911.2678  0.150351 -401.868903 -401.862496 -401.861552 -401.899418  27.212 -1751.127870 -1763.105762 -1773.181674 -1627.398783
39854    gdb_39855              C1CC11C2OC3C2OC13       3.15116    1.878110    1.520280   0.4651   70.86 -0.2399  0.0602  0.3001   894.7222  0.137302 -421.745917 -421.739562 -421.738618 -421.776451  26.646 -1686.223987 -1697.345957 -1706.828873 -1569.244387
39855    gdb_39856              C1NC11C2CC3C2OC13       3.10721    1.873710    1.522940   0.9543   74.38 -0.2313  0.0637  0.2950   907.1830  0.150495 -401.867897 -401.861540 -401.860596 -401.898332  27.048 -1750.496596 -1762.505864 -1772.581776 -1626.717309
39856    gdb_39857              C1NC11C2CN3C2CC13       3.14681    1.850030    1.524500   1.5932   78.24 -0.2278  0.0758  0.3036   921.8586  0.162980 -381.983109 -381.976673 -381.975729 -382.013537  27.611 -1810.522225 -1823.370472 -1834.039380 -1680.000980
39857    gdb_39858              C1NC11C2NC3C2NC13       3.12601    1.878600    1.526140   2.1205   74.60 -0.2163  0.0611  0.2774   902.6829  0.152009 -398.025057 -398.018740 -398.017796 -398.055467  26.941 -1688.240801 -1700.274541 -1710.350453 -1564.085635
39858    gdb_39859              C1NC11C2NC3C2OC13       3.16610    1.884380    1.531600   1.4262   70.64 -0.2277  0.0521  0.2798   885.6211  0.139232 -417.909069 -417.902831 -417.901887 -417.939477  26.241 -1627.728226 -1638.922986 -1648.405902 -1510.309369
39859    gdb_39860              C1NC11C2OC3C2OC13       3.20133    1.895090    1.533270   1.4036   67.07 -0.2342  0.0472  0.2814   870.8133  0.126053 -437.783824 -437.777639 -437.776695 -437.814221  25.728 -1561.406799 -1571.746265 -1580.636185 -1450.718604
39860    gdb_39861              C1OC11C2CC3C2CC13       3.06837    1.857570    1.514940   1.8245   78.26 -0.2520  0.0923  0.3443   927.0487  0.161848 -385.832857 -385.826403 -385.825459 -385.863311  27.713 -1877.112852 -1889.950431 -1900.619339 -1746.968113
39861    gdb_39862              C1OC11C2CC3C2OC13       3.14788    1.886490    1.532510   1.0579   70.52 -0.2378  0.0673  0.3051   887.7865  0.137720 -421.750714 -421.744448 -421.743504 -421.781113  26.343 -1689.234148 -1700.411966 -1709.894882 -1572.169834
39862    gdb_39863              C1OC11C2CN3C2CC13       3.19103    1.861230    1.533160   2.3406   74.44 -0.2293  0.0804  0.3096   902.8080  0.150146 -401.866169 -401.859815 -401.858870 -401.896570  26.930 -1749.412261 -1761.423411 -1771.498695 -1625.611638
39863    gdb_39864              C1OC11C2NC3C2NC13       3.17020    1.892690    1.536300   1.4349   70.75 -0.2206  0.0617  0.2823   883.0499  0.139200 -417.907869 -417.901642 -417.900698 -417.938236  26.253 -1626.975215 -1638.176878 -1647.659794 -1509.530630
39864    gdb_39865              C1OC11C2NC3C2OC13       3.20926    1.897700    1.541180   0.4177   66.84 -0.2326  0.0526  0.2851   866.3441  0.126416 -437.791101 -437.784955 -437.784011 -437.821468  25.546 -1565.973182 -1576.337121 -1585.227041 -1455.266162
39865    gdb_39866              C1OC11C2OC3C2OC13       3.24223    1.907390    1.544100   1.6391   63.25 -0.2402  0.0420  0.2822   851.6509  0.113314 -457.665160 -457.659084 -457.658140 -457.695501  24.978 -1499.215010 -1508.734321 -1517.031245 -1395.229238
39866    gdb_39867              C1CC11C2CC3CC1C23       3.21062    1.586270    1.446550   0.2491   85.74 -0.2498  0.0867  0.3364  1011.7224  0.184911 -349.900196 -349.893153 -349.892209 -349.931247  29.995 -2055.701914 -2069.947623 -2081.802523 -1912.816859
39867    gdb_39868              C1CC11C2CC3CC1N23       3.29371    1.601760    1.458920   1.7105   81.77 -0.2173  0.0694  0.2867   989.5878  0.173491 -365.942239 -365.935291 -365.934346 -365.973276  29.081 -1933.480103 -1946.896246 -1958.157522 -1796.963638
39868    gdb_39869              C1CC11C2CC3OC1C23       3.34468    1.612150    1.480370   1.7201   78.69 -0.2341  0.0742  0.3083   966.0013  0.160892 -385.822569 -385.815766 -385.814822 -385.853504  28.457 -1870.657040 -1883.275618 -1893.944526 -1740.814132
39869    gdb_39870              C1CC11C2OC3CN1C23       3.42463    1.674890    1.535210   0.5420   75.19 -0.2126  0.0635  0.2761   926.8939  0.149025 -401.854409 -401.847752 -401.846808 -401.885186  27.686 -1742.032755 -1753.853770 -1763.929682 -1618.468075
39870    gdb_39871              C1NC11C2CC3CC1N23       3.35250    1.606550    1.457730   2.5415   78.13 -0.2214  0.0626  0.2841   968.1086  0.162234 -381.982851 -381.976061 -381.975116 -382.013783  28.186 -1810.360327 -1822.986436 -1833.654717 -1680.155348
39871    gdb_39872              C1NC11C2CC3OC1C23       3.40750    1.615550    1.478450   0.7706   75.02 -0.2351  0.0633  0.2984   944.7955  0.149658 -401.862646 -401.855998 -401.855054 -401.893485  27.553 -1747.201547 -1759.028209 -1769.104121 -1623.675772
39872    gdb_39873              C1OC11C2CC3CC1C23       3.32760    1.587180    1.437720   1.8674   78.15 -0.2518  0.0730  0.3248   974.9498  0.160939 -385.824372 -385.817576 -385.816632 -385.855296  28.389 -1871.788438 -1884.411410 -1895.080318 -1741.938629
39873    gdb_39874              C1OC11C2CC3CC1N23       3.40465    1.607130    1.453370   3.0255   74.27 -0.2281  0.0578  0.2859   951.9083  0.149432 -401.864933 -401.858239 -401.857294 -401.895817  27.490 -1748.636660 -1760.434456 -1770.509741 -1625.139123
39874    gdb_39875              C1OC11C2CC3OC1C23       3.46442    1.614880    1.473470   1.6163   71.07 -0.2404  0.0553  0.2957   928.8219  0.136870 -421.744466 -421.737904 -421.736960 -421.775277  26.862 -1685.313471 -1696.305547 -1705.788463 -1568.507691
39875    gdb_39876              C1OC11C2CN3CC1C23       3.49061    1.586370    1.449820   1.1526   74.40 -0.2169  0.0641  0.2810   949.5711  0.149334 -401.854903 -401.848258 -401.847314 -401.885728  27.438 -1742.342744 -1754.171289 -1764.247201 -1618.808185
39876    gdb_39877              C1CC11C2CC3CC2C13       3.76758    1.491550    1.380020   0.0917   86.44 -0.2523  0.1009  0.3533  1027.1979  0.185752 -349.906497 -349.899739 -349.898794 -349.937215  29.396 -2059.655848 -2074.080397 -2085.934670 -1916.561833
39877    gdb_39878              C1CC11C2CC3CN2C13       3.83489    1.526110    1.406270   1.5057   82.87 -0.2228  0.0869  0.3097   998.5754  0.174080 -365.939761 -365.933110 -365.932166 -365.970426  28.563 -1931.925136 -1945.527649 -1956.789553 -1795.175237
39878    gdb_39879              C1CC11C2CC3OC2C13       3.91489    1.494810    1.384340   1.6467   78.30 -0.2374  0.0917  0.3292   986.5830  0.161599 -385.827822 -385.821266 -385.820322 -385.858455  28.036 -1873.953345 -1886.726918 -1897.395826 -1743.920930
39879    gdb_39880              C1CC11C2OC3CC2C13       3.96061    1.514710    1.400810   1.5555   79.43 -0.2367  0.0905  0.3271   985.6072  0.161359 -385.825617 -385.819012 -385.818068 -385.856299  28.135 -1872.569687 -1885.312512 -1895.981420 -1742.568020
39880    gdb_39881              C1NC11C2CC3CN2C13       3.90073    1.533140    1.414900   2.6925   79.13 -0.2258  0.0774  0.3032   974.4804  0.162761 -381.979480 -381.972979 -381.972034 -382.010044  27.704 -1808.244995 -1821.052453 -1831.720734 -1677.809091
39881    gdb_39882              C1NC11C2CC3OC2C13       3.98542    1.502820    1.391780   1.8947   74.57 -0.2374  0.0750  0.3124   962.3112  0.150375 -401.868035 -401.861635 -401.860691 -401.898566  27.143 -1750.583193 -1762.565477 -1772.641389 -1626.864146
39882    gdb_39883              C1NC11C2CN3CC2C13       3.95402    1.524360    1.415560   0.5091   79.01 -0.2234  0.0733  0.2966   972.4261  0.162930 -381.973187 -381.966708 -381.965764 -382.003731  27.651 -1804.296080 -1817.117344 -1827.786252 -1673.847627
39883    gdb_39884              C1NC11C2OC3CC2C13       4.02896    1.522770    1.408280   2.1954   75.57 -0.2293  0.0791  0.3084   961.3831  0.150232 -401.865135 -401.858702 -401.857758 -401.895698  27.200 -1748.763417 -1760.724993 -1770.800905 -1625.064450
39884    gdb_39885              C1OC11C2CC3CC2C13       3.89430    1.502100    1.391400   1.8002   78.68 -0.2489  0.0890  0.3378   984.2300  0.161818 -385.829857 -385.823351 -385.822407 -385.860440  27.766 -1875.230325 -1888.035274 -1898.704182 -1745.166535
39885    gdb_39886              C1OC11C2CC3CN2C13       3.96646    1.535600    1.417940   3.2083   75.13 -0.2319  0.0739  0.3058   956.3035  0.150010 -401.860671 -401.854275 -401.853331 -401.891180  26.967 -1745.962216 -1757.947011 -1768.022923 -1622.229364
39886    gdb_39887              C1OC11C2CC3OC2C13       4.05413    1.505500    1.395670   2.0077   70.66 -0.2457  0.0762  0.3220   943.8089  0.137599 -421.750082 -421.743781 -421.742837 -421.780569  26.427 -1688.837562 -1699.993417 -1709.476333 -1571.828469
39887    gdb_39888              C1OC11C2CN3CC2C13       4.02216    1.526560    1.419250   1.0992   75.03 -0.2286  0.0709  0.2995   954.1679  0.150127 -401.854848 -401.848463 -401.847519 -401.885353  26.949 -1742.308231 -1754.299928 -1764.375840 -1618.572869
39888    gdb_39889              C1OC11C2OC3CC2C13       4.09337    1.525240    1.412290   1.2340   71.61 -0.2356  0.0728  0.3084   942.9084  0.137433 -421.746621 -421.740283 -421.739339 -421.777147  26.497 -1686.665753 -1697.798391 -1707.281307 -1569.681133
39889    gdb_39890               C1CC11C2CCC1C=C2       2.65388    1.781170    1.586980   0.2195   85.72 -0.2314  0.0242  0.2556   978.2964  0.185769 -349.949833 -349.942716 -349.941772 -349.980779  30.502 -2086.849578 -2101.048852 -2112.903752 -1943.898635
39890    gdb_39891               C1CC11C2COC1C=C2       2.77372    1.814550    1.605470   1.4999   78.81 -0.2335  0.0097  0.2432   934.8170  0.161507 -385.866270 -385.859373 -385.858428 -385.897091  29.069 -1898.079811 -1910.639403 -1921.307684 -1768.165367
39891    gdb_39892               C1NC11C2COC1C=C2       2.80147    1.828920    1.620230   0.2658   75.09 -0.2301  0.0044  0.2344   911.5774  0.150372 -401.906472 -401.899738 -401.898794 -401.937192  28.122 -1774.702756 -1786.475452 -1796.551364 -1651.102308
39892    gdb_39893               C1OC11C2CCC1C=C2       2.70806    1.800810    1.610890   1.9822   78.23 -0.2397  0.0189  0.2586   937.0855  0.161872 -385.874302 -385.867432 -385.866488 -385.905138  28.827 -1903.119963 -1915.696498 -1926.365406 -1773.214932
39893    gdb_39894               C1OC11C2COC1C=C2       2.82662    1.836690    1.629790   1.1733   71.38 -0.2379  0.0027  0.2406   893.7899  0.137626 -421.788710 -421.782072 -421.781128 -421.819397  27.383 -1713.076980 -1724.021364 -1733.504280 -1596.193388
39894    gdb_39895                C1CC11C2CCC1CC2       2.46494    1.722630    1.532770   0.0217   87.81 -0.2703  0.0803  0.3506  1035.4755  0.209924 -351.168275 -351.160747 -351.159803 -351.199765  31.803 -2223.581279 -2239.299752 -2252.340644 -2067.600739
39895    gdb_39896                C1CC11C2CCC1OC2       2.57961    1.751590    1.552720   1.6052   81.09 -0.2337  0.0845  0.3181   990.2163  0.185705 -387.087949 -387.080640 -387.079696 -387.119295  30.355 -2036.842758 -2050.920923 -2062.775823 -1893.886795
39896    gdb_39897                C1CC11C2COC1CO2       2.69823    1.780730    1.572690   1.5404   74.32 -0.2389  0.0899  0.3288   946.0625  0.161554 -423.004704 -422.997644 -422.996700 -423.035879  28.850 -1848.272539 -1860.729220 -1871.398128 -1718.324210
39897    gdb_39898                C1CC11C2COC1OC2       2.69387    1.792400    1.579420   2.5426   73.87 -0.2431  0.0868  0.3299   943.7450  0.161870 -423.012862 -423.005865 -423.004921 -423.043992  28.657 -1853.391757 -1865.887971 -1876.556879 -1723.415190
39898    gdb_39899                C1NC11C2CCC1OC2       2.61065    1.764520    1.569030   1.7991   77.45 -0.2359  0.0781  0.3140   966.1372  0.174509 -403.128964 -403.121791 -403.120847 -403.160252  29.464 -1913.975869 -1927.250194 -1938.512098 -1777.360884
39899    gdb_39900                C1NC11C2COC1CO2       2.73229    1.792200    1.587580   1.7165   70.67 -0.2402  0.0659  0.3061   922.6606  0.150307 -439.043084 -439.036179 -439.035235 -439.074154  27.959 -1723.752163 -1735.416928 -1745.492840 -1600.115320
39900    gdb_39901                C1NC11C2COC1OC2       2.72580    1.806680    1.596850   1.5186   70.24 -0.2429  0.0738  0.3167   919.5106  0.150683 -439.053134 -439.046282 -439.045338 -439.084184  27.763 -1730.058628 -1741.756651 -1751.832563 -1606.409235
39901    gdb_39902                C1OC11C2CCC1CC2       2.52033    1.741250    1.558400   1.7278   80.34 -0.2508  0.0804  0.3313   992.5778  0.186026 -387.092873 -387.085566 -387.084622 -387.124305  30.181 -2039.932613 -2054.012032 -2065.866932 -1897.030616
39902    gdb_39903                C1OC11C2CCC1OC2       2.64095    1.768410    1.578000   2.7472   73.62 -0.2371  0.0807  0.3178   948.2988  0.161698 -423.010148 -423.003062 -423.002117 -423.041414  28.763 -1851.688698 -1864.129064 -1874.797344 -1721.797472
39903    gdb_39904                C1OC11C2COC1CO2       2.76031    1.800050    1.599280   1.6746   66.92 -0.2462  0.0789  0.3251   904.0556  0.137544 -458.924664 -458.917841 -458.916897 -458.955716  27.262 -1661.713485 -1672.541153 -1682.024069 -1544.802911
39904    gdb_39905                C1OC11C2COC1OC2       2.75743    1.811150    1.605830   2.6848   66.47 -0.2520  0.0849  0.3369   901.8458  0.137901 -458.933579 -458.926822 -458.925878 -458.964591  27.043 -1667.307728 -1678.176812 -1687.659728 -1550.372054
39905    gdb_39906             C1CC11C=C2CC3C2C13       3.98395    1.458470    1.339010   0.9632   88.46 -0.1988 -0.0306  0.1683  1016.7877  0.160210 -348.636555 -348.629672 -348.628728 -348.667440  29.271 -1890.607433 -1903.176439 -1913.845347 -1760.989174
39906    gdb_39907             C1CC11C=C2CC3C2N13       3.98131    1.539940    1.414720   0.8121   84.60 -0.2033 -0.0448  0.1586   967.3237  0.148102 -364.669526 -364.662732 -364.661788 -364.700329  28.647 -1762.692861 -1774.428535 -1784.504447 -1639.400520
39907    gdb_39908             C1CC11C=C2CN3C2C13       4.04405    1.482910    1.364840   1.1990   84.96 -0.2035 -0.0379  0.1656   986.8076  0.148565 -364.671369 -364.664553 -364.663609 -364.702235  28.536 -1763.849360 -1775.571228 -1785.647141 -1640.596553
39908    gdb_39909             C1CC11N=C2CC3C1N23       4.26013    1.517390    1.385910   2.0838   79.40 -0.2244 -0.0454  0.1791   960.4403  0.137052 -380.751532 -380.744946 -380.744002 -380.782194  27.397 -1665.548193 -1676.525208 -1686.008124 -1548.544747
39909    gdb_39910             C1CC11N=C2NC3C2C13       4.17950    1.504500    1.371050   3.4148   80.37 -0.2126 -0.0544  0.1582   964.7327  0.136066 -380.711920 -380.705210 -380.704266 -380.742657  28.192 -1640.691306 -1651.590510 -1661.073426 -1523.734924
39910    gdb_39911             C1CC11N=C2OC3C2C13       4.22040    1.515220    1.374830   3.4972   75.43 -0.2095 -0.0592  0.1503   944.3260  0.123036 -400.589225 -400.582523 -400.581579 -400.619978  27.830 -1575.970028 -1585.985699 -1594.875619 -1465.761250
39911    gdb_39912             C1NC11C=C2CC3C2C13       4.06620    1.466410    1.340740   2.3953   84.71 -0.2108 -0.0369  0.1739   993.1177  0.148998 -364.677739 -364.671027 -364.670083 -364.708516  28.306 -1767.846593 -1779.633722 -1789.709634 -1644.537937
39912    gdb_39913             C1NC11C=C2CN3C2C13       4.12346    1.491380    1.366810   1.1448   81.40 -0.2144 -0.0447  0.1698   963.3439  0.137316 -380.711733 -380.705094 -380.704150 -380.742479  27.572 -1640.573962 -1651.517719 -1661.000635 -1523.623227
39913    gdb_39914             C1OC11C=C2CC3C2C13       4.14868    1.471230    1.339740   2.4526   80.45 -0.2212 -0.0459  0.1754   974.9877  0.136266 -384.562159 -384.555552 -384.554608 -384.592871  27.573 -1707.590041 -1718.554506 -1728.037422 -1590.978161
39914    gdb_39915             C1OC11C=C2CN3C2C13       4.20919    1.495320    1.364720   1.6196   77.10 -0.2229 -0.0537  0.1692   945.9371  0.124551 -400.595243 -400.588705 -400.587761 -400.625936  26.850 -1579.746377 -1589.864960 -1598.754880 -1469.499949
39915    gdb_39916               C1CC11C=CC2CC1C2       3.12236    1.563190    1.374840   0.2360   88.11 -0.2170  0.0220  0.2390  1037.6012  0.185549 -349.940893 -349.933731 -349.932787 -349.971998  30.681 -2081.239648 -2095.410683 -2107.265583 -1938.388479
39916    gdb_39917               C1CC11C=CC2CC1O2       3.21419    1.598200    1.402480   1.6957   80.52 -0.2276  0.0064  0.2340   993.0486  0.161409 -385.860529 -385.853555 -385.852611 -385.891556  29.272 -1894.477281 -1906.988556 -1917.657464 -1764.692105
39917    gdb_39918               C1NC11C=CC2CC1C2       3.16630    1.576470    1.380730   1.7277   84.24 -0.2249  0.0146  0.2396  1013.4989  0.174391 -365.981725 -365.974729 -365.973784 -366.012727  29.715 -1958.257924 -1971.643946 -1982.905222 -1821.719495
39918    gdb_39919               C1NC11C=CC2CC1O2       3.25747    1.613170    1.409270   1.0502   76.68 -0.2364 -0.0005  0.2359   968.8015  0.150191 -401.900378 -401.893563 -401.892619 -401.931316  28.325 -1770.878716 -1782.600584 -1792.676496 -1647.415065
39919    gdb_39920               C1OC11C=CC2CC1C2       3.21124    1.585780    1.385470   1.9065   80.60 -0.2362  0.0037  0.2399   994.4194  0.161651 -385.865710 -385.858809 -385.857865 -385.896681  28.979 -1897.728406 -1910.285488 -1920.954396 -1767.908089
39920    gdb_39921               C1OC11C=CC2CC1O2       3.30087    1.623100    1.414390   0.8315   72.97 -0.2372 -0.0104  0.2268   949.8209  0.137448 -421.783397 -421.776669 -421.775724 -421.814322  27.605 -1709.743024 -1720.630933 -1730.113222 -1593.008780
39921    gdb_39922               C1CC11C=CC2CCC12       3.14903    1.494600    1.211140   0.1523   88.63 -0.2177  0.0260  0.2437  1102.4465  0.184730 -349.944676 -349.937090 -349.936146 -349.976584  31.173 -2083.613514 -2097.518486 -2109.373386 -1941.266235
39922    gdb_39923               C1CC11C=CC2COC12       3.12888    1.595100    1.256980   1.4707   81.77 -0.2267  0.0175  0.2442  1040.5025  0.161031 -385.867727 -385.860422 -385.859477 -385.899442  29.379 -1898.994091 -1911.297660 -1921.965941 -1769.640641
39923    gdb_39924               C1CC11C=CC2OCC12       3.23205    1.518800    1.224550   2.0447   80.76 -0.2304  0.0104  0.2409  1053.8117  0.160997 -385.865884 -385.858565 -385.857620 -385.897660  29.426 -1897.837592 -1910.132376 -1920.800656 -1768.522420
39924    gdb_39925               C1NC11C=CC2CCC12       3.18391    1.504450    1.213620   1.7138   84.56 -0.2250  0.0189  0.2439  1078.6214  0.173536 -365.985797 -365.978354 -365.977410 -366.017666  30.238 -1960.813140 -1973.918666 -1985.180570 -1824.818762
39925    gdb_39926               C1NC11C=CC2COC12       3.16047    1.605930    1.258410   1.4402   77.79 -0.2331  0.0097  0.2428  1017.4192  0.149852 -401.907949 -401.900810 -401.899866 -401.939554  28.424 -1775.629587 -1787.148142 -1797.224054 -1652.584485
39926    gdb_39927               C1NC11C=CC2OCC12       3.27030    1.527950    1.226430   1.4054   76.81 -0.2369  0.0030  0.2399  1030.4636  0.149808 -401.906241 -401.899086 -401.898142 -401.937911  28.477 -1774.557801 -1786.066317 -1796.142229 -1651.553487
39927    gdb_39928               C1OC11C=CC2CCC12       3.22447    1.509070    1.213950   1.9489   80.92 -0.2410  0.0080  0.2490  1060.9474  0.160748 -385.870718 -385.863342 -385.862398 -385.902686  29.513 -1900.870971 -1913.129986 -1923.798894 -1771.676280
39928    gdb_39929               C1OC11C=CC2COC12       3.21292    1.604990    1.258870   1.9959   74.03 -0.2488 -0.0018  0.2470  1000.4168  0.137147 -421.791521 -421.784489 -421.783545 -421.823053  27.682 -1714.840907 -1725.538053 -1735.020969 -1598.487561
39929    gdb_39930               C1OC11C=CC2OCC12       3.32303    1.529280    1.227000   0.8981   73.25 -0.2482 -0.0080  0.2402  1012.9900  0.137090 -421.790555 -421.783513 -421.782569 -421.822138  27.719 -1714.234734 -1724.925605 -1734.408521 -1597.913390
39930    gdb_39931               C1CC12C=CC=CC=C2       2.87757    1.573380    1.241230   0.1157   90.66 -0.2065 -0.0330  0.1736  1067.7451  0.161139 -348.759604 -348.752080 -348.751136 -348.791358  30.696 -1967.821788 -1979.988560 -1990.657468 -1838.748835
39931    gdb_39932               C1NC11C=CC=CC=C1       2.95639    1.550280    1.212810   1.4531   87.32 -0.2088 -0.0393  0.1694  1058.4764  0.149965 -364.801252 -364.793863 -364.792919 -364.833097  29.754 -1845.352112 -1856.714417 -1866.790329 -1722.713635
39932    gdb_39933               C1OC11C=CC=CC=C1       3.27180    1.426020    1.063410   1.8068   87.18 -0.2060 -0.0582  0.1478  1115.5657  0.137749 -384.685022 -384.677675 -384.676731 -384.717749  28.893 -1784.687679 -1795.187787 -1804.670703 -1669.340230
39933    gdb_39934               C1CC11C=CCC2CC12       2.83205    1.564030    1.210940   0.2844   89.18 -0.2173  0.0305  0.2477  1105.2731  0.184978 -349.948031 -349.940388 -349.939443 -349.979884  31.695 -2085.718807 -2099.588011 -2111.442283 -1943.337015
39934    gdb_39935               C1CC11C=CCC2OC12       2.95081    1.587840    1.221240   1.7555   82.10 -0.2272  0.0249  0.2521  1063.4739  0.160850 -385.876377 -385.868960 -385.868016 -385.908113  30.084 -1904.422044 -1916.655332 -1927.324240 -1775.081771
39935    gdb_39936               C1CC11C=CCN2CC12       2.93469    1.584790    1.241840   1.2619   85.70 -0.2162  0.0224  0.2386  1070.0443  0.172989 -365.981192 -365.973643 -365.972698 -366.013026  30.889 -1957.923461 -1970.962471 -1982.223747 -1821.907121
39936    gdb_39937               C1CC11N=COC2CC12       3.01818    1.651870    1.259210   1.8787   77.29 -0.2284  0.0272  0.2557  1017.6372  0.149444 -401.931532 -401.924318 -401.923374 -401.963207  29.160 -1790.428132 -1801.899624 -1811.975536 -1667.426955
39937    gdb_39938               C1NC11C=CCC2CC12       2.86500    1.574990    1.217600   1.7195   85.18 -0.2248  0.0222  0.2470  1080.9768  0.173743 -365.988227 -365.980726 -365.979781 -366.020049  30.775 -1962.337987 -1975.407117 -1986.668394 -1826.314116
39938    gdb_39939               C1NC11C=CCC2NC12       2.92917    1.589820    1.215090   2.3615   81.99 -0.2252  0.0247  0.2499  1061.6200  0.162352 -382.030358 -382.022998 -382.022054 -382.062105  29.919 -1840.171398 -1852.439826 -1863.108734 -1710.477837
39939    gdb_39940               C1NC11C=CCC2OC12       2.98453    1.599900    1.224620   1.2035   78.29 -0.2357  0.0163  0.2521  1040.1494  0.149574 -401.915620 -401.908354 -401.907410 -401.947297  29.150 -1780.443208 -1791.882070 -1801.957982 -1657.443287
39940    gdb_39941               C1NC11C=CCN2CC12       2.96856    1.598180    1.248920   1.3672   81.83 -0.2235  0.0140  0.2376  1045.6831  0.161752 -382.021145 -382.013750 -382.012806 -382.052918  29.948 -1834.390157 -1846.636623 -1857.305531 -1704.712912
39941    gdb_39942               C1OC11C=CCC2CC12       2.88943    1.586760    1.220290   1.8877   81.56 -0.2375  0.0097  0.2471  1062.1501  0.160972 -385.872863 -385.865460 -385.864516 -385.904613  30.048 -1902.216977 -1914.459050 -1925.127959 -1772.885490
39942    gdb_39943               C1OC11C=CCC2NC12       2.95411    1.600890    1.217050   1.6195   78.21 -0.2340  0.0115  0.2455  1042.9665  0.149627 -401.914799 -401.907537 -401.906593 -401.946487  29.185 -1779.928023 -1791.369395 -1801.445307 -1656.935004
39943    gdb_39944               C1OC11C=CCC2OC12       3.00972    1.610300    1.227020   1.1370   74.50 -0.2465  0.0030  0.2495  1021.5869  0.136807 -421.798910 -421.791735 -421.790791 -421.830547  28.434 -1719.477571 -1730.084984 -1739.567900 -1603.190114
39944    gdb_39945               C1OC11C=CCN2CC12       2.99881    1.608780    1.248360   2.3551   78.20 -0.2304  0.0017  0.2321  1028.1867  0.148958 -401.905009 -401.897713 -401.896768 -401.936704  29.236 -1773.784710 -1785.204747 -1795.280031 -1650.796084
39945    gdb_39946              C1CC=CC2(CC2)C=C1       2.96909    1.369090    1.043820   0.2583   93.06 -0.2127  0.0266  0.2393  1213.0519  0.184923 -349.953950 -349.945886 -349.944942 -349.986700  32.448 -2089.433033 -2103.038055 -2114.892955 -1947.614116
39946    gdb_39947                C1CC12C=CCOC=N2       3.19431    1.434940    1.092800   1.6614   82.42 -0.2243  0.0106  0.2349  1117.8188  0.148995 -401.935699 -401.927942 -401.926998 -401.968217  30.144 -1793.042962 -1804.173716 -1814.249628 -1670.570775
39947    gdb_39948                C1NC11C=CCCC=C1       3.01193    1.376160    1.045320   1.5360   89.42 -0.2194  0.0116  0.2310  1189.3930  0.173601 -365.994520 -365.986597 -365.985653 -366.027241  31.530 -1966.286901 -1979.091222 -1990.353126 -1830.827161
39948    gdb_39949                C1OC11C=CCCC=C1       3.03669    1.387720    1.055020   2.0424   85.00 -0.2353  0.0007  0.2360  1164.2200  0.160727 -385.878288 -385.870481 -385.869537 -385.910787  30.838 -1905.621214 -1917.609773 -1928.278681 -1776.759731
39949    gdb_39950             C1CC12CC3(CC3)C=C2       3.99161    1.119940    1.023240   0.1449   91.49 -0.2062  0.0280  0.2342  1259.0761  0.183390 -349.942761 -349.934643 -349.933699 -349.976125  32.784 -2082.411834 -2095.982971 -2107.837872 -1940.978208
39950    gdb_39951             C1CC11CC2(CN2)C=C1       4.02569    1.132180    1.031900   1.7275   87.27 -0.2148  0.0204  0.2352  1227.6021  0.172231 -365.984167 -365.976259 -365.975315 -366.016810  31.839 -1959.790301 -1972.604034 -1983.865938 -1824.281615
39951    gdb_39952             C1CC11CC2(CO2)C=C1       4.15664    1.126010    1.024180   1.9643   83.87 -0.2260  0.0099  0.2359  1214.4400  0.159413 -385.869110 -385.861246 -385.860302 -385.902392  31.126 -1899.861936 -1911.814728 -1922.483636 -1771.491792
39952    gdb_39953             C1CC12C=CC3(O2)CC3       3.93142    1.232660    1.105190   1.1629   85.44 -0.1960  0.0157  0.2117  1164.9427  0.158588 -385.864310 -385.856460 -385.855516 -385.896672  31.741 -1896.849893 -1908.811469 -1919.480378 -1767.902441
39953    gdb_39954             C1NC11CC2(CN2)C=C1       4.12513    1.138120    1.036030   0.8449   84.17 -0.2206  0.0080  0.2286  1201.3736  0.161171 -382.027010 -382.019301 -382.018357 -382.059395  30.845 -1838.070497 -1850.119925 -1860.788833 -1708.777288
39954    gdb_39955             C1NC11CC2(CO2)C=C1       4.25701    1.130770    1.027530   1.8311   80.66 -0.2273 -0.0023  0.2250  1188.1233  0.148353 -401.911215 -401.903584 -401.902639 -401.943745  30.123 -1777.679031 -1788.888852 -1798.964137 -1655.214375
39955    gdb_39956             C1OC11CC2(CO2)C=C1       4.31943    1.134600    1.027500   0.3892   76.15 -0.2450 -0.0084  0.2366  1168.1448  0.135463 -421.793676 -421.786105 -421.785160 -421.826422  29.438 -1716.193189 -1726.552108 -1736.034396 -1600.601639
39956    gdb_39957            C1CC2(C1)CC3(C2)CC3       4.27634    0.999980    0.969640   0.1371   90.44 -0.2536  0.0890  0.3426  1352.2603  0.206341 -351.121588 -351.113051 -351.112106 -351.154995  34.190 -2194.284766 -2209.370083 -2222.410347 -2039.507161
39957    gdb_39958            C1CC2(C1)CC3(O2)CC3       4.60666    1.030360    1.000940   1.4171   83.42 -0.2215  0.0755  0.2970  1293.7073  0.182236 -387.052956 -387.044674 -387.043730 -387.086172  32.858 -2014.884336 -2028.351934 -2040.206834 -1873.101815
39958    gdb_39959              C1CC12CC3(C2)CCO3       4.51224    1.019420    0.983470   1.5346   83.16 -0.2373  0.0731  0.3104  1297.4424  0.182485 -387.049306 -387.040944 -387.040000 -387.082802  32.592 -2012.593928 -2026.011325 -2037.866225 -1870.987109
39959    gdb_39960              C1CC12CC3(C2)COC3       4.57759    0.972770    0.944140   1.8675   82.79 -0.2421  0.0725  0.3146  1327.1249  0.182529 -387.040169 -387.031746 -387.030802 -387.074160  32.374 -2006.860378 -2020.239498 -2032.094398 -1865.564177
39960    gdb_39961              C1CC12CC3(O2)COC3       4.84887    1.013420    0.986090   2.3239   75.83 -0.2341  0.0639  0.2980  1259.6574  0.158333 -422.969005 -422.960876 -422.959931 -423.002337  31.107 -1825.871095 -1837.656969 -1848.325249 -1697.276303
39961    gdb_39962              C1NC11CC2(CCO2)C1       4.64597    1.016820    0.984620   1.3813   79.57 -0.2360  0.0657  0.3018  1274.9636  0.171210 -403.090659 -403.082441 -403.081497 -403.124141  31.722 -1889.939136 -1902.557715 -1913.819619 -1754.700907
39962    gdb_39963            C1CC2(C1)CC3(C2)CO3       4.43686    0.998370    0.969580   1.8905   82.84 -0.2564  0.0769  0.3333  1306.3476  0.182438 -387.048124 -387.039886 -387.038942 -387.081188  32.529 -2011.852212 -2025.347421 -2037.202321 -1869.974310
39963    gdb_39964              C1OC11CC2(CCO2)C1       4.72106    1.012810    0.982340   1.6931   75.86 -0.2413  0.0583  0.2996  1259.1990  0.158310 -422.974061 -422.965931 -422.964987 -423.007469  31.093 -1829.043780 -1840.829027 -1851.497935 -1700.496679
39964    gdb_39965              C1C2(CC13CO3)COC2       4.76027    0.971310    0.944510   1.0515   75.33 -0.2478  0.0619  0.3097  1280.5652  0.158500 -422.966145 -422.958003 -422.957058 -422.999762  30.779 -1824.076419 -1835.854136 -1846.522416 -1695.660467
39965    gdb_39966               C1CC11CC2=CCCC12       3.46527    1.331540    1.114450   0.3452   89.88 -0.2212  0.0235  0.2447  1165.4867  0.184193 -349.924890 -349.917150 -349.916206 -349.956911  31.583 -2071.197621 -2085.005957 -2096.860857 -1928.921250
39966    gdb_39967               C1CC11CC2=CCOC12       3.38101    1.451620    1.208860   1.3919   82.87 -0.2260  0.0077  0.2338  1075.6096  0.160207 -385.841467 -385.833934 -385.832990 -385.873402  29.955 -1882.515705 -1894.676202 -1905.345110 -1753.300307
39967    gdb_39968               C1CC11OC2=NCCC12       3.97007    1.330890    1.138670   3.6844   77.26 -0.2417  0.0195  0.2611  1099.9992  0.148940 -401.908729 -401.901463 -401.900519 -401.940330  29.108 -1776.119044 -1787.557905 -1797.633817 -1653.071432
39968    gdb_39969               C1NC11CC2=CCOC12       3.44360    1.445660    1.200870   1.3299   78.81 -0.2299  0.0017  0.2316  1056.5855  0.149000 -401.883272 -401.875900 -401.874956 -401.915105  29.040 -1760.144547 -1771.516893 -1781.592805 -1637.242517
39969    gdb_39970               C1OC11CC2=CCCC12       3.58695    1.324740    1.105570   1.7200   81.98 -0.2314  0.0126  0.2440  1129.0110  0.160250 -385.850768 -385.843298 -385.842354 -385.882643  29.912 -1888.352166 -1900.552196 -1911.221104 -1759.099117
39970    gdb_39971               C1OC11CC2=CCOC12       3.52194    1.430050    1.189860   2.5522   74.78 -0.2337 -0.0041  0.2296  1045.4437  0.136187 -421.765333 -421.758061 -421.757117 -421.797129  28.321 -1698.407702 -1708.954246 -1718.437162 -1582.220018
39971    gdb_39972              C1CC11CC2C3CC1C23       3.44315    1.527780    1.376070   0.2560   84.92 -0.2465  0.0903  0.3367  1027.9638  0.185449 -349.923018 -349.915979 -349.915035 -349.954138  30.057 -2070.022924 -2084.271144 -2096.126044 -1927.181168
39972    gdb_39973              C1CC11CC2C3CC1N23       3.51545    1.551510    1.390620   1.6589   81.12 -0.2285  0.0853  0.3138  1003.3184  0.173948 -365.968340 -365.961386 -365.960441 -365.999470  29.149 -1949.858716 -1963.271093 -1974.532370 -1813.400609
39973    gdb_39974              C1CC11CC2C3OC1C23       3.56065    1.565640    1.417920   1.6750   77.63 -0.2215  0.0827  0.3043   978.6177  0.161248 -385.839546 -385.832736 -385.831791 -385.870531  28.620 -1881.310260 -1893.924446 -1904.592726 -1751.498728
39974    gdb_39975              C1CC11CN2C3CC1C23       3.54852    1.547210    1.401520   1.4267   81.41 -0.2336  0.0901  0.3237   999.1975  0.173730 -365.960968 -365.954080 -365.953136 -365.991955  29.123 -1945.232719 -1958.686512 -1969.948416 -1808.684878
39975    gdb_39976              C1CC11OC2C3CC1C23       3.62774    1.588350    1.439100   1.4529   78.14 -0.2150  0.0852  0.3003   970.7859  0.161018 -385.842125 -385.835334 -385.834390 -385.873007  28.747 -1882.928606 -1895.554714 -1906.223622 -1753.052441
39976    gdb_39977              C1CC11OC2C3OC1C23       3.73116    1.632640    1.476380   1.9852   70.99 -0.2112  0.0693  0.2805   923.8169  0.136687 -421.753354 -421.746801 -421.745857 -421.784100  27.300 -1690.890771 -1701.888494 -1711.371410 -1574.044203
39977    gdb_39978              C1NC11CC2C3CC1N23       3.58170    1.562050    1.397170   2.2322   77.64 -0.2327  0.0734  0.3061   979.0925  0.162784 -382.010185 -382.003411 -382.002467 -382.041174  28.202 -1827.512658 -1840.148807 -1850.817715 -1697.343447
39978    gdb_39979              C1NC11CC2C3OC1C23       3.62510    1.577170    1.426500   1.1960   74.16 -0.2284  0.0662  0.2945   953.8347  0.150021 -401.881001 -401.874355 -401.873411 -401.911878  27.699 -1758.719474 -1770.547391 -1780.623303 -1635.217545
39979    gdb_39980              C1NC11CN2C3CC1C23       3.61314    1.557900    1.407830   2.6121   77.86 -0.2371  0.0721  0.3092   975.0942  0.162549 -382.002938 -381.996216 -381.995272 -382.033817  28.199 -1822.965101 -1835.633880 -1846.302788 -1692.726863
39980    gdb_39981              C1OC11CC2C3CC1C23       3.56238    1.544540    1.385560   1.7200   77.54 -0.2512  0.0854  0.3366   984.9782  0.161463 -385.849409 -385.842628 -385.841684 -385.880378  28.432 -1887.499381 -1900.131765 -1910.800673 -1757.677809
39981    gdb_39982              C1OC11CC2C3CC1N23       3.63424    1.569530    1.397520   3.0574   73.85 -0.2371  0.0735  0.3106   961.4282  0.149854 -401.892921 -401.886223 -401.885279 -401.923878  27.558 -1766.199382 -1777.994668 -1788.070580 -1642.747653
39982    gdb_39983              C1OC11CC2C3OC1C23       3.68189    1.585210    1.430670   1.1249   70.24 -0.2343  0.0650  0.2993   935.0887  0.137224 -421.764224 -421.757664 -421.756720 -421.795085  26.993 -1697.711794 -1708.705124 -1718.188040 -1580.937389
39983    gdb_39984              C1OC11CN2C3CC1C23       3.67063    1.565550    1.411270   2.3541   74.08 -0.2439  0.0825  0.3264   956.4361  0.149662 -401.886598 -401.879957 -401.879013 -401.917451  27.527 -1762.231642 -1774.062697 -1784.138609 -1638.714653
39984    gdb_39985              C1CC11CC2C3CC2C13       3.90715    1.383540    1.289190   0.1013   86.81 -0.2534  0.1051  0.3585  1073.9457  0.185370 -349.907038 -349.900131 -349.899187 -349.938049  29.577 -2059.995330 -2074.326381 -2086.181281 -1917.085176
39985    gdb_39986              C1CC11CC2C3OC2C13       4.01995    1.375230    1.276030   2.0583   78.65 -0.2263  0.0855  0.3118  1039.7021  0.160873 -385.816258 -385.809490 -385.808546 -385.847235  28.507 -1866.696830 -1879.337372 -1890.006280 -1736.880279
39986    gdb_39987              C1CC11OC2C3CC2C13       4.22260    1.410340    1.340150   1.3275   79.68 -0.2218  0.0969  0.3187  1020.0980  0.161038 -385.829239 -385.822565 -385.821621 -385.860036  28.341 -1874.842525 -1887.542052 -1898.210960 -1744.913021
39987    gdb_39988              C1CC11OC2C3OC2C13       4.35246    1.402760    1.326780   1.4979   71.73 -0.2352  0.0698  0.3050   985.6129  0.136334 -421.736030 -421.729490 -421.728545 -421.766800  27.294 -1680.019806 -1691.025686 -1700.507974 -1563.188297
39988    gdb_39989              C1OC11CC2C3CC2C13       4.06208    1.399110    1.296990   1.8017   79.33 -0.2540  0.0962  0.3502  1029.3257  0.161452 -385.832545 -385.825899 -385.824954 -385.863422  27.920 -1876.917070 -1889.634167 -1900.302447 -1747.037767
39989    gdb_39990              C1OC11CC2C3CN2C13       4.13867    1.427950    1.326010   0.7782   75.81 -0.2325  0.0756  0.3081   998.9488  0.149707 -401.859816 -401.853254 -401.852310 -401.890649  27.210 -1745.425696 -1757.306324 -1767.382236 -1621.896157
39990    gdb_39991              C1OC11CC2C3OC2C13       4.18748    1.390020    1.283500   2.1034   71.24 -0.2342  0.0815  0.3157   995.2214  0.136854 -421.740790 -421.734275 -421.733331 -421.771642  26.879 -1683.006748 -1694.028316 -1703.511232 -1566.226696
39991    gdb_39992              C1OC11CN2C3CC2C13       4.23285    1.411860    1.315470   1.8359   75.73 -0.2326  0.0885  0.3211  1002.3113  0.149520 -401.862154 -401.855592 -401.854647 -401.892956  27.292 -1746.892812 -1758.773440 -1768.848725 -1623.343820
39992    gdb_39993               C1CC11CC2C=CCC12       3.13166    1.475450    1.242680   0.1036   87.03 -0.2323  0.0284  0.2607  1091.9150  0.184652 -349.943305 -349.935740 -349.934796 -349.975431  31.032 -2082.753199 -2096.671349 -2108.526249 -1940.542717
39993    gdb_39994               C1CC11CC2N=COC12       3.40585    1.533030    1.290930   1.6620   75.28 -0.2423  0.0205  0.2628  1009.7172  0.149771 -401.937250 -401.930142 -401.929198 -401.969015  28.252 -1794.016228 -1805.554236 -1815.630148 -1671.071527
39994    gdb_39995               C1CC11OC2C=CCC12       3.34344    1.493150    1.275420   1.7863   79.63 -0.2229  0.0119  0.2349  1044.2763  0.160474 -385.867584 -385.860250 -385.859305 -385.899451  29.661 -1898.904357 -1911.189729 -1921.858009 -1769.646289
39995    gdb_39996               C1NC11CC2N=COC12       3.43147    1.544410    1.296180   1.5311   71.68 -0.2478  0.0146  0.2624   984.8934  0.138506 -417.978000 -417.971061 -417.970117 -418.009610  27.356 -1670.983048 -1681.737925 -1691.220841 -1554.318458
39996    gdb_39997               C1OC11CC2C=CCC12       3.18616    1.490460    1.250630   1.7475   79.47 -0.2424  0.0203  0.2627  1047.8867  0.160679 -385.869711 -385.862424 -385.861480 -385.901541  29.401 -1900.239069 -1912.553933 -1923.222841 -1770.957782
39997    gdb_39998               C1OC11CC2N=COC12       3.47000    1.545300    1.296850   0.5074   67.80 -0.2520  0.0115  0.2635   967.6115  0.125654 -437.860474 -437.853627 -437.852683 -437.892026  26.665 -1609.505364 -1619.429419 -1628.319339 -1499.541942
39998    gdb_39999              C1CC11CC2CC(C1)O2       3.32242    1.424280    1.330080   1.5773   80.99 -0.2335  0.0910  0.3244  1059.6079  0.185389 -387.072215 -387.064966 -387.064022 -387.103579  30.516 -2026.969532 -2041.085347 -2052.940247 -1884.024864
39999    gdb_40000              C1CC11CC2CC(C2)C1       3.21566    1.405170    1.304750   0.1292   88.29 -0.2593  0.0860  0.3453  1107.1291  0.209501 -351.145539 -351.138084 -351.137140 -351.177046  31.886 -2209.314234 -2225.078516 -2238.119408 -2053.344362
40000    gdb_40001              C1CC11CC2CC(C2)O1       3.34911    1.471250    1.373320   1.3214   81.81 -0.2226  0.0853  0.3079  1044.3643  0.184769 -387.065381 -387.058111 -387.057166 -387.096694  30.849 -2022.681135 -2036.783772 -2048.638045 -1879.704465
40001    gdb_40002              C1CC11CN2CC(C2)O1       3.44220    1.498920    1.392340   0.3201   78.47 -0.2111  0.0894  0.3005  1014.3267  0.173097 -403.090930 -403.083780 -403.082835 -403.122201  29.991 -1890.109191 -1903.397949 -1914.659226 -1753.483539
40002    gdb_40003              C1OC11CC2CC(C1)O2       3.43798    1.419890    1.317750   2.6674   73.63 -0.2473  0.0802  0.3275  1024.6087  0.161302 -422.997939 -422.990908 -422.989964 -423.029275  28.932 -1844.027440 -1856.502319 -1867.171227 -1714.180140
40003    gdb_40004              C1OC11CC2CC(C2)C1       3.31412    1.442210    1.330320   1.6694   81.23 -0.2549  0.0877  0.3426  1055.5889  0.185407 -387.073531 -387.066308 -387.065364 -387.104891  30.336 -2027.795334 -2041.927464 -2053.782364 -1884.848156
40004    gdb_40005               C1CC11CC2CC1C=C2       3.15390    1.560530    1.473750   0.1490   85.87 -0.2313  0.0226  0.2539  1009.0417  0.185928 -349.951086 -349.944076 -349.943132 -349.982063  30.230 -2087.635847 -2101.902264 -2113.757164 -1944.704357
40005    gdb_40006               C1CC11CC2OC1C=C2       3.27460    1.590610    1.492990   1.5890   78.32 -0.2416  0.0118  0.2534   967.7609  0.161681 -385.870823 -385.863991 -385.863046 -385.901737  28.882 -1900.936859 -1913.537240 -1924.205520 -1771.080774
40006    gdb_40007               C1CC11OC2CC1C=C2       3.26902    1.628950    1.544430   1.3618   79.19 -0.2213  0.0094  0.2307   953.0494  0.161429 -385.870587 -385.863789 -385.862845 -385.901382  29.027 -1900.788767 -1913.410483 -1924.079391 -1770.858008
40007    gdb_40008               C1CC11OC2OC1C=C2       3.40730    1.660160    1.566100   1.6407   71.54 -0.2362 -0.0012  0.2350   911.8988  0.137185 -421.792981 -421.786384 -421.785440 -421.823684  27.608 -1715.757071 -1726.727183 -1736.210099 -1598.883519
40008    gdb_40009               C1NC11CC2OC1C=C2       3.33806    1.597570    1.497610   2.1355   74.83 -0.2347  0.0055  0.2403   944.6876  0.150497 -401.912131 -401.905469 -401.904525 -401.942932  27.943 -1778.253829 -1790.071706 -1800.147618 -1654.704210
40009    gdb_40010               C1OC11CC2CC1C=C2       3.26719    1.570690    1.480670   1.7346   78.34 -0.2344  0.0129  0.2474   967.5912  0.161983 -385.877455 -385.870702 -385.869757 -385.908304  28.594 -1905.098499 -1917.748453 -1928.416733 -1775.201626
40010    gdb_40011               C1OC11CC2OC1C=C2       3.39118    1.601760    1.499820   2.9631   70.80 -0.2447  0.0010  0.2457   927.0196  0.137668 -421.795311 -421.788741 -421.787797 -421.826068  27.250 -1717.219167 -1728.206222 -1737.689138 -1600.379501
40011    gdb_40012               C1CC11CC2CC2C=C1       3.47225    1.337010    1.123930   0.3336   89.21 -0.2173  0.0237  0.2410  1156.8773  0.185004 -349.944105 -349.936450 -349.935506 -349.976071  31.680 -2083.255206 -2097.116880 -2108.971780 -1940.944323
40012    gdb_40013               C1CC11CC2NC2C=C1       3.51599    1.346360    1.125880   1.5259   85.64 -0.2230  0.0160  0.2391  1133.9040  0.173639 -365.984877 -365.977348 -365.976404 -366.016851  30.852 -1960.235832 -1973.287392 -1984.549296 -1824.307342
40013    gdb_40014               C1CC11CC2OC2C=C1       3.52889    1.354520    1.129290   2.1485   81.49 -0.2312  0.0034  0.2346  1112.9486  0.160820 -385.868884 -385.861402 -385.860458 -385.901110  30.128 -1899.720119 -1911.912619 -1922.581527 -1770.687326
40014    gdb_40015               C1CC11CN2CC2C=C1       3.53207    1.381730    1.155790   1.1676   86.10 -0.2140  0.0156  0.2296  1116.3640  0.173023 -365.977938 -365.970397 -365.969453 -366.009812  30.809 -1955.881547 -1968.925577 -1980.187481 -1819.890307
40015    gdb_40016               C1CC11OC2CC2C=C1       3.54712    1.440510    1.195150   1.0356   82.80 -0.2221  0.0149  0.2370  1079.9675  0.160214 -385.862340 -385.854906 -385.853962 -385.894059  30.508 -1895.613700 -1907.836320 -1918.505229 -1766.262760
40016    gdb_40017               C1NC11CC2CC2C=C1       3.23112    1.435080    1.226510   1.3772   85.22 -0.2145  0.0145  0.2290  1083.5045  0.173996 -365.990158 -365.982759 -365.981815 -366.021761  30.663 -1963.549707 -1976.682843 -1987.944747 -1827.388412
40017    gdb_40018               C1NC11CC2NC2C=C1       3.57220    1.359700    1.130910   1.0801   82.71 -0.2244  0.0038  0.2282  1108.4816  0.162521 -382.027916 -382.020528 -382.019584 -382.059962  29.881 -1838.639021 -1850.889879 -1861.558787 -1709.133086
40018    gdb_40019               C1NC11CC2OC2C=C1       3.31144    1.468360    1.241980   1.5618   77.99 -0.2284 -0.0069  0.2215  1038.0654  0.149637 -401.914825 -401.907617 -401.906673 -401.946458  29.124 -1779.944339 -1791.419596 -1801.495508 -1656.916807
40019    gdb_40020               C1NC11CN2CC2C=C1       3.29326    1.476780    1.255910   2.2621   82.13 -0.2183  0.0040  0.2223  1046.8470  0.162092 -382.024047 -382.016768 -382.015824 -382.055521  29.826 -1836.211188 -1848.530445 -1859.199353 -1706.346318
40020    gdb_40021               C1OC11CC2CC2C=C1       3.56729    1.352190    1.125580   1.8128   81.88 -0.2331  0.0055  0.2386  1115.3613  0.160872 -385.868893 -385.861358 -385.860414 -385.901652  30.095 -1899.725767 -1911.885009 -1922.553917 -1771.027436
40021    gdb_40022               C1OC11CC2NC2C=C1       3.30151    1.464680    1.239430   2.5034   77.56 -0.2314  0.0018  0.2333  1039.0720  0.149688 -401.914372 -401.907199 -401.906255 -401.945882  29.137 -1779.660077 -1791.157297 -1801.233209 -1656.555362
40022    gdb_40023               C1OC11CC2OC2C=C1       3.34133    1.477120    1.246970   1.0659   73.61 -0.2439 -0.0127  0.2311  1017.1835  0.136837 -421.798031 -421.790935 -421.789991 -421.829554  28.399 -1718.925991 -1729.582976 -1739.065892 -1602.566997
40023    gdb_40024               C1OC11CN2CC2C=C1       3.33740    1.477300    1.252220   2.0809   77.90 -0.2263 -0.0023  0.2239  1030.0015  0.149234 -401.906843 -401.899655 -401.898710 -401.938266  29.137 -1774.935562 -1786.423369 -1796.498654 -1651.776253
40024    gdb_40025              C1CC11CC2CC3C1N23       3.41435    1.536500    1.442280   1.6618   81.12 -0.2251  0.0894  0.3144   998.2559  0.173843 -365.968623 -365.961684 -365.960739 -365.999717  29.176 -1950.036301 -1963.458091 -1974.719367 -1813.555603
40025    gdb_40026              C1CC11CC2CC3C2C13       3.31698    1.528770    1.429960   0.3147   85.02 -0.2385  0.0938  0.3324  1020.2389  0.185394 -349.923272 -349.916254 -349.915310 -349.954361  30.052 -2070.182311 -2084.443708 -2096.298609 -1927.321102
40026    gdb_40027              C1CC11CC2CN3C2C13       3.37439    1.566080    1.456340   1.7848   81.29 -0.2195  0.0878  0.3073   989.0292  0.173830 -365.960619 -365.953742 -365.952797 -365.991574  29.143 -1945.013719 -1958.474414 -1969.735691 -1808.445797
40027    gdb_40028              C1CC11CC2OC3C2C13       3.47016    1.549280    1.450670   1.6279   77.73 -0.2194  0.0857  0.3050   976.4217  0.161049 -385.839216 -385.832420 -385.831476 -385.870218  28.636 -1881.103182 -1893.726153 -1904.395061 -1751.302318
40028    gdb_40029              C1CC11OC2CC3C2C13       3.49004    1.582170    1.490420   1.4788   78.24 -0.2191  0.0859  0.3050   965.6938  0.161078 -385.845219 -385.838447 -385.837503 -385.876119  28.718 -1884.870119 -1897.508150 -1908.177058 -1755.005249
40029    gdb_40030              C1CC11OC2CN3C2C13       3.54913    1.616390    1.516440   0.5920   74.48 -0.2230  0.0783  0.3013   936.1741  0.149408 -401.880478 -401.873835 -401.872891 -401.911257  27.844 -1758.391287 -1770.221087 -1780.296999 -1634.827862
40030    gdb_40031              C1NC11CC2CC3C1N23       3.50121    1.532370    1.429130   2.0476   77.64 -0.2281  0.0735  0.3016   980.2893  0.162662 -382.010117 -382.003351 -382.002407 -382.041103  28.241 -1827.469988 -1840.111157 -1850.780065 -1697.298893
40031    gdb_40032              C1NC11CC2CN3C2C13       3.44811    1.563390    1.446750   0.5215   77.79 -0.2242  0.0746  0.2988   970.1349  0.162621 -382.002016 -381.995291 -381.994347 -382.032908  28.219 -1822.386537 -1835.053434 -1845.722342 -1692.156457
40032    gdb_40033              C1NC11CN2CC3C2C13       3.52257    1.548590    1.443260   2.3691   77.88 -0.2221  0.0773  0.2994   971.5403  0.162595 -381.995458 -381.988758 -381.987813 -382.026310  28.210 -1818.271333 -1830.953918 -1841.622198 -1688.016153
40033    gdb_40034              C1OC11CC2CC3C1N23       3.57447    1.530400    1.422740   2.8093   73.85 -0.2377  0.0742  0.3119   964.5960  0.149832 -401.893660 -401.886988 -401.886043 -401.924593  27.548 -1766.663111 -1778.474713 -1788.549997 -1643.196322
40034    gdb_40035              C1OC11CC2CC3C2C13       3.47005    1.519990    1.408250   1.8797   77.64 -0.2487  0.0842  0.3330   987.3545  0.161474 -385.849625 -385.842871 -385.841926 -385.880576  28.395 -1887.634923 -1900.284250 -1910.952530 -1757.802056
40035    gdb_40036              C1OC11CC2CN3C2C13       3.51681    1.559850    1.439170   1.8531   73.96 -0.2321  0.0758  0.3078   955.1282  0.149770 -401.885215 -401.878578 -401.877634 -401.916077  27.528 -1761.363797 -1773.197362 -1783.273274 -1637.852456
40036    gdb_40037              C1OC11CC2OC3C2C13       3.62749    1.542900    1.431820   0.9688   70.30 -0.2333  0.0807  0.3140   941.9679  0.137096 -421.765482 -421.758951 -421.758007 -421.796323  27.005 -1698.501201 -1709.512729 -1718.995645 -1581.714246
40037    gdb_40038              C1OC11CN2CC3C2C13       3.59874    1.545400    1.434040   2.0036   74.08 -0.2268  0.0867  0.3135   956.6275  0.149801 -401.879272 -401.872667 -401.871723 -401.910087  27.490 -1757.634511 -1769.488156 -1779.564068 -1634.093677
40038    gdb_40039               C1CC11CC2CC=CC12       3.55733    1.351500    1.160180   0.2180   87.82 -0.2334  0.0274  0.2608  1135.6449  0.184611 -349.943217 -349.935635 -349.934691 -349.975233  31.075 -2082.697978 -2096.605460 -2108.460360 -1940.418470
40039    gdb_40040               C1CC11CC2OC=NC12       3.56377    1.470760    1.248480   1.5345   75.48 -0.2427  0.0194  0.2621  1028.7928  0.149607 -401.936379 -401.929229 -401.928285 -401.968286  28.337 -1793.469668 -1804.981320 -1815.057232 -1670.614073
40040    gdb_40041               C1CC11OC2CC=CC12       3.61476    1.427170    1.229980   1.4466   80.65 -0.2258  0.0186  0.2444  1066.8516  0.160392 -385.868759 -385.861421 -385.860477 -385.900509  29.698 -1899.641680 -1911.924542 -1922.593450 -1770.310193
40041    gdb_40042               C1NC11CC2OC=NC12       3.58819    1.486080    1.256050   0.6761   71.96 -0.2422  0.0136  0.2558  1002.0045  0.138416 -417.978262 -417.971289 -417.970345 -418.009980  27.415 -1671.147456 -1681.880997 -1691.363913 -1554.550636
40042    gdb_40043               C1NC11CN2CC=CC12       3.72088    1.390170    1.184050   2.2407   81.00 -0.2137  0.0151  0.2288  1078.4726  0.161667 -382.019699 -382.012417 -382.011472 -382.051502  29.214 -1833.482779 -1845.800153 -1856.468434 -1703.824359
40043    gdb_40044               C1OC11CC2CC=CC12       3.60691    1.368540    1.165040   1.8012   80.22 -0.2368  0.0206  0.2574  1090.9060  0.160504 -385.869262 -385.861889 -385.860945 -385.901353  29.505 -1899.957317 -1912.218216 -1922.887124 -1770.839811
40044    gdb_40045               C1OC11CC2OC=NC12       3.63992    1.485620    1.254850   1.6691   68.06 -0.2494  0.0116  0.2610   984.9683  0.125524 -437.860823 -437.853936 -437.852992 -437.892499  26.747 -1609.724365 -1619.623319 -1628.513239 -1499.838754
40045    gdb_40046               C1OC11CN2CC=CC12       3.76176    1.391300    1.182810   2.6341   76.98 -0.2170  0.0135  0.2305  1061.2742  0.148863 -401.902719 -401.895532 -401.894588 -401.934497  28.500 -1772.347715 -1783.836150 -1793.912062 -1649.411172
40046    gdb_40047                C1CC11CC2CC1CO2       3.12647    1.507940    1.428610   1.5212   81.02 -0.2357  0.0914  0.3272  1025.3024  0.185750 -387.090307 -387.083147 -387.082203 -387.121584  30.160 -2038.322424 -2052.494088 -2064.348988 -1895.323164
40047    gdb_40048                C1CC11CC2CCC1C2       2.98255    1.495670    1.402720   0.1982   87.95 -0.2557  0.0861  0.3418  1072.9295  0.209880 -351.170059 -351.162650 -351.161706 -351.201550  31.630 -2224.700755 -2240.493902 -2253.534794 -2068.720843
40048    gdb_40049                C1CC11CC2CCC1O2       3.10296    1.518830    1.416450   1.4029   80.51 -0.2487  0.0863  0.3350  1032.7167  0.185946 -387.094455 -387.087230 -387.086286 -387.125918  30.181 -2040.925332 -2055.056207 -2066.911107 -1898.042788
40049    gdb_40050                C1CC11CC2COC1C2       3.07897    1.540810    1.442640   1.5699   81.26 -0.2340  0.0897  0.3237  1021.5351  0.185731 -387.090269 -387.083067 -387.082123 -387.121667  30.149 -2038.298579 -2052.443887 -2064.298787 -1895.375247
40050    gdb_40051                C1CC11CC2COC1O2       3.20832    1.570450    1.461430   1.7794   73.64 -0.2465  0.0893  0.3357   979.8263  0.161855 -423.018393 -423.011423 -423.010479 -423.049668  28.589 -1856.862509 -1869.375666 -1880.044574 -1726.976932
40051    gdb_40052                C1CC11CC2OCC1O2       3.25886    1.535160    1.444970   1.7577   73.47 -0.2491  0.0879  0.3370   984.6176  0.161898 -423.018451 -423.011513 -423.010568 -423.049645  28.570 -1856.898905 -1869.432142 -1880.100423 -1726.962499
40052    gdb_40053                C1CC11OC2CC1CO2       3.25584    1.572740    1.497970   2.3034   74.00 -0.2322  0.0869  0.3192   968.2747  0.161604 -423.018664 -423.011773 -423.010829 -423.049732  28.733 -1857.032564 -1869.595295 -1880.264203 -1727.017092
40053    gdb_40054                C1CC11OC2CCC1C2       3.08698    1.558340    1.474440   1.4692   81.31 -0.2187  0.0856  0.3043  1014.4896  0.185455 -387.093030 -387.085835 -387.084891 -387.124317  30.429 -2040.031131 -2054.180832 -2066.035732 -1897.038146
40054    gdb_40055                C1CC11OC2CCC1O2       3.23239    1.580020    1.487020   1.5973   73.71 -0.2325  0.0873  0.3198   975.1869  0.161525 -423.021161 -423.014179 -423.013235 -423.052373  28.870 -1858.599454 -1871.105081 -1881.773989 -1728.674343
40055    gdb_40056                C1CC11OC2COC1C2       3.18714    1.603600    1.511980   1.2302   74.56 -0.2268  0.0899  0.3167   965.1324  0.161306 -423.010279 -423.003317 -423.002372 -423.041421  28.924 -1851.770901 -1864.289078 -1874.957359 -1721.801865
40056    gdb_40057                C1NC11CC2CCC1O2       3.17288    1.520170    1.417140   2.0878   76.96 -0.2410  0.0763  0.3173  1010.5484  0.174669 -403.136131 -403.129058 -403.128113 -403.167495  29.298 -1918.473226 -1931.810302 -1943.071578 -1781.905932
40057    gdb_40058                C1NC11CC2COC1C2       3.15128    1.538150    1.442170   0.9639   77.69 -0.2332  0.0813  0.3145  1000.0867  0.174522 -403.131941 -403.124900 -403.123956 -403.163230  29.245 -1915.843963 -1929.201119 -1940.463023 -1779.229606
40058    gdb_40059                C1NC11CC2COC1O2       3.29020    1.568100    1.460440   1.0971   70.18 -0.2419  0.0763  0.3182   958.6492  0.150546 -439.059660 -439.052841 -439.051897 -439.090833  27.720 -1734.153752 -1745.872483 -1755.948395 -1610.581542
40059    gdb_40060                C1NC11CC2OCC1O2       3.33141    1.536670    1.445820   1.8945   69.94 -0.2503  0.0707  0.3210   962.4601  0.150550 -439.059384 -439.052588 -439.051644 -439.090501  27.712 -1733.980559 -1745.713723 -1755.789635 -1610.373209
40060    gdb_40061                C1OC11CC2CC1CO2       3.24951    1.511000    1.430990   0.6040   73.66 -0.2460  0.0838  0.3298   984.7818  0.161700 -423.016165 -423.009238 -423.008294 -423.047339  28.577 -1855.464419 -1868.004559 -1878.673467 -1725.515463
40061    gdb_40062                C1OC11CC2CCC1C2       3.09775    1.498790    1.404700   1.8423   80.55 -0.2530  0.0805  0.3335  1032.5011  0.185888 -387.096669 -387.089497 -387.088553 -387.128043  30.037 -2042.314637 -2056.478770 -2068.333670 -1899.376244
40062    gdb_40063                C1OC11CC2CCC1O2       3.21975    1.523590    1.418690   2.8481   73.13 -0.2481  0.0755  0.3236   992.6798  0.161817 -423.019401 -423.012415 -423.011471 -423.050714  28.626 -1857.495038 -1869.998155 -1880.667063 -1727.633306
40063    gdb_40064                C1OC11CC2COC1C2       3.20978    1.537940    1.442290   1.6442   73.84 -0.2401  0.0793  0.3194   982.7025  0.161719 -423.015309 -423.008356 -423.007412 -423.046557  28.563 -1854.927272 -1867.451096 -1878.120004 -1725.024751
40064    gdb_40065                C1OC11CC2COC1O2       3.34542    1.569600    1.461590   2.5032   66.29 -0.2527  0.0757  0.3285   941.2468  0.137796 -458.942236 -458.935520 -458.934576 -458.973337  27.004 -1672.740074 -1683.634885 -1693.117801 -1555.860247
40065    gdb_40066                C1OC11CC2OCC1O2       3.38245    1.540400    1.448160   1.9038   66.15 -0.2616  0.0762  0.3377   944.4476  0.137732 -458.942395 -458.935691 -458.934747 -458.973464  27.019 -1672.839848 -1683.742189 -1693.225105 -1555.939941
40066    gdb_40067               C1CC11CC2CCC2=C1       4.29203    1.162340    1.035680   0.4787   91.50 -0.2093  0.0223  0.2317  1230.2293  0.184261 -349.927235 -349.919539 -349.918595 -349.959232  31.612 -2072.669130 -2086.505076 -2098.359976 -1930.377699
40067    gdb_40068               C1CC11CC2COC2=N1       4.51030    1.239180    1.097580   3.4974   77.87 -0.2307  0.0159  0.2465  1122.7359  0.149249 -401.910540 -401.903366 -401.902421 -401.942025  28.924 -1777.255463 -1788.752055 -1798.827340 -1654.135059
40068    gdb_40069               C1CC11CC2OCC2=C1       4.49515    1.176290    1.052070   1.5222   83.46 -0.2241  0.0038  0.2279  1175.0878  0.160427 -385.839905 -385.832467 -385.831523 -385.871706  29.954 -1881.535536 -1893.755646 -1904.424554 -1752.236051
40069    gdb_40070               C1CC11OC2CCC2=C1       4.43112    1.234450    1.108280   1.3352   84.87 -0.2076  0.0076  0.2152  1147.7892  0.159821 -385.846483 -385.839021 -385.838077 -385.878311  30.303 -1885.663290 -1897.868340 -1908.537248 -1756.380748
40070    gdb_40071               C1NC11CC2CCC2=C1       4.38467    1.171640    1.040660   1.7411   88.14 -0.2135  0.0112  0.2247  1201.9116  0.173147 -365.970882 -365.963359 -365.962415 -366.002759  30.664 -1951.453844 -1964.509168 -1975.771072 -1815.464486
40071    gdb_40072               C1NC11CC2OCC2=C1       4.60092    1.185510    1.056910   2.2003   80.16 -0.2261 -0.0076  0.2186  1147.3283  0.149282 -401.882690 -401.875424 -401.874480 -401.914370  29.010 -1759.779337 -1771.218199 -1781.294111 -1636.781298
40072    gdb_40073               C1OC11CC2CCC2=C1       4.47224    1.173540    1.040400   2.3736   83.68 -0.2306  0.0067  0.2373  1182.7128  0.160314 -385.854061 -385.846635 -385.845691 -385.885898  29.945 -1890.418553 -1902.646194 -1913.315102 -1761.141659
40073    gdb_40074               C1OC11CC2OCC2=C1       4.69505    1.188260    1.056820   1.5473   75.78 -0.2440 -0.0119  0.2321  1128.0094  0.136429 -421.765360 -421.758193 -421.757249 -421.796994  28.293 -1698.424645 -1709.037077 -1718.519993 -1582.135304
40074    gdb_40075                C1CC11CC2CCC2C1       3.03037    1.361610    1.309580   0.1855   87.91 -0.2618  0.0830  0.3448  1126.8635  0.208528 -351.149967 -351.142056 -351.141111 -351.182405  32.551 -2212.092844 -2227.570981 -2240.611246 -2056.707183
40075    gdb_40076                C1CC11CC2CCC2O1       3.18925    1.411530    1.345900   1.3172   81.18 -0.2269  0.0808  0.3076  1073.6819  0.184087 -387.074827 -387.067086 -387.066142 -387.107354  31.318 -2028.608585 -2042.415666 -2054.270566 -1886.393710
40076    gdb_40077                C1CC11CC2COC2C1       3.15019    1.394410    1.342530   1.6811   81.04 -0.2401  0.0829  0.3230  1072.7618  0.184783 -387.074999 -387.067414 -387.066470 -387.106958  30.801 -2028.716517 -2042.621489 -2054.476389 -1886.145217
40077    gdb_40078                C1CC11CC2OCC2O1       3.32298    1.437780    1.375830   0.7492   74.34 -0.2371  0.0778  0.3149  1022.4727  0.160409 -422.997735 -422.990368 -422.989424 -423.029597  29.520 -1843.899428 -1856.163464 -1866.832372 -1714.382198
40078    gdb_40079                C1OC11CC2CCC2C1       3.15881    1.342030    1.276680   1.8779   80.36 -0.2559  0.0702  0.3261  1098.7650  0.184416 -387.075727 -387.067991 -387.067047 -387.108465  30.964 -2029.173343 -2042.983561 -2054.838461 -1887.090873
40079    gdb_40080                C1OC11CC2COC2C1       3.30072    1.367960    1.300740   1.6260   73.57 -0.2472  0.0689  0.3161  1047.6729  0.160733 -423.000270 -422.992887 -422.991943 -423.032323  29.190 -1845.490164 -1857.744160 -1868.413068 -1716.092788
40080    gdb_40081               C1CC11CC2CCC=C12       3.74236    1.244410    1.052560   0.3908   91.24 -0.2152  0.0213  0.2365  1213.1905  0.184181 -349.926262 -349.918462 -349.917518 -349.958401  31.664 -2072.058563 -2085.829248 -2097.684148 -1929.856239
40081    gdb_40082               C1CC11CC2OCC=C12       3.99424    1.259300    1.078120   1.5932   83.86 -0.2232  0.0063  0.2295  1154.4163  0.160167 -385.841874 -385.834322 -385.833378 -385.873818  30.069 -1882.771101 -1894.919675 -1905.588583 -1753.561350
40082    gdb_40083               C1CC11OC2CCC=C12       3.95803    1.281200    1.094000   1.3760   83.61 -0.2217  0.0057  0.2274  1152.1963  0.160007 -385.841966 -385.834452 -385.833508 -385.873799  30.264 -1882.828832 -1895.001251 -1905.670159 -1753.549428
40083    gdb_40084               C1NC11CC2CCC=C12       3.80613    1.250640    1.054750   1.4271   87.49 -0.2214  0.0068  0.2282  1187.3721  0.173006 -365.967045 -365.959409 -365.958464 -365.999072  30.737 -1949.046092 -1962.030508 -1973.291784 -1813.150860
40084    gdb_40085               C1NC11CC2OCC=C12       4.07230    1.265070    1.080960   2.1804   80.15 -0.2271 -0.0082  0.2188  1128.5970  0.148956 -401.882149 -401.874757 -401.873812 -401.913991  29.147 -1759.439855 -1770.799650 -1780.874935 -1636.543472
40085    gdb_40086               C1NC11CN2CCN=C12       3.92526    1.330680    1.105210   1.7011   79.17 -0.2198  0.0106  0.2304  1113.9276  0.150605 -398.079522 -398.072190 -398.071245 -398.111298  28.589 -1722.418079 -1733.814897 -1743.890182 -1599.120090
40086    gdb_40087               C1OC11CC2CCC=C12       3.89231    1.246680    1.051760   1.9931   83.38 -0.2329 -0.0002  0.2327  1171.2187  0.160139 -385.848393 -385.840855 -385.839910 -385.880394  30.007 -1886.861832 -1899.019192 -1909.687472 -1757.687850
40087    gdb_40088               C1OC11CC2OCC=C12       4.16851    1.263060    1.079400   2.0237   76.14 -0.2359 -0.0140  0.2219  1111.1398  0.136035 -421.763552 -421.756251 -421.755307 -421.795371  28.435 -1697.290108 -1707.818454 -1717.301370 -1581.116857
40088    gdb_40089               C1OC11CN2CCN=C12       4.02365    1.321650    1.099820   3.1846   75.16 -0.2253  0.0015  0.2268  1100.1776  0.137648 -417.958239 -417.951005 -417.950061 -417.989972  27.889 -1658.582843 -1669.152605 -1678.635521 -1541.995436
40089    gdb_40090                C1CC11CC2CCCC12       3.25315    1.306220    1.102630   0.2205   89.05 -0.2600  0.0779  0.3379  1207.4189  0.208375 -351.148063 -351.140018 -351.139074 -351.181545  32.672 -2210.898067 -2226.292118 -2239.333010 -2056.167525
40090    gdb_40091                C1CC11CC2CCOC12       3.09947    1.485100    1.259850   1.3795   81.64 -0.2403  0.0785  0.3188  1083.8681  0.184817 -387.074721 -387.067068 -387.066124 -387.106905  30.927 -2028.542069 -2042.404371 -2054.259271 -1886.111959
40091    gdb_40092                C1CC11CC2COCC12       3.27119    1.396070    1.209540   1.4623   81.99 -0.2464  0.0793  0.3256  1110.2407  0.184647 -387.070923 -387.063248 -387.062304 -387.103369  30.871 -2026.158790 -2040.007286 -2051.862186 -1883.893087
40092    gdb_40093                C1CC11CC2OCCC12       3.21819    1.409470    1.219430   1.3672   81.41 -0.2407  0.0785  0.3192  1102.9418  0.184511 -387.073557 -387.065854 -387.064910 -387.105950  31.088 -2027.811649 -2041.642575 -2053.497475 -1885.512688
40093    gdb_40094                C1CC11CC2OCOC12       3.26478    1.494170    1.276600   1.3861   74.39 -0.2520  0.0710  0.3230  1036.5946  0.160828 -422.999253 -422.991838 -422.990894 -423.031338  29.342 -1844.851987 -1857.085903 -1867.754811 -1715.474692
40094    gdb_40095                C1CC11OC2CCCC12       3.21525    1.443370    1.260300   1.5781   81.71 -0.2236  0.0819  0.3055  1091.8878  0.184339 -387.079532 -387.071875 -387.070931 -387.111574  31.228 -2031.561015 -2045.420806 -2057.275706 -1889.041798
40095    gdb_40096                C1CC11OC2CCOC12       3.28846    1.504840    1.299670   0.6568   74.78 -0.2327  0.0795  0.3122  1034.8343  0.160542 -422.999969 -422.992553 -422.991609 -423.031886  29.588 -1845.301284 -1857.534572 -1868.203480 -1715.818566
40096    gdb_40097                C1CC11OC2COCC12       3.70508    1.328210    1.147330   1.4804   74.69 -0.2351  0.0711  0.3062  1104.5113  0.160498 -422.990449 -422.982915 -422.981971 -423.022741  29.562 -1839.327398 -1851.486640 -1862.155548 -1710.079997
40097    gdb_40098                C1NC11CC2CCOC12       3.11015    1.496560    1.264340   1.3934   77.87 -0.2354  0.0698  0.3052  1059.0154  0.173696 -403.116141 -403.108676 -403.107731 -403.148126  29.991 -1905.929321 -1919.020413 -1930.281690 -1769.751710
40098    gdb_40099                C1NC11CC2OCOC12       3.27997    1.505720    1.281720   0.5245   70.75 -0.2440  0.0610  0.3050  1011.6860  0.149614 -439.040073 -439.032832 -439.031888 -439.071991  28.436 -1721.862733 -1733.316655 -1743.392567 -1598.758018
40099    gdb_40100                C1OC11CC2CCCC12       3.20619    1.348050    1.135230   1.8901   81.37 -0.2525  0.0662  0.3187  1147.0092  0.184461 -387.074296 -387.066570 -387.065625 -387.106797  31.046 -2028.275378 -2042.091871 -2053.946144 -1886.044188
40100    gdb_40101                C1OC11CC2CCOC12       3.15115    1.489740    1.258920   2.4510   73.96 -0.2400  0.0596  0.2995  1044.6131  0.160798 -422.998276 -422.990887 -422.989943 -423.030247  29.339 -1844.238911 -1856.489142 -1867.158050 -1714.790079
40101    gdb_40102                C1OC11CC2COCC12       3.27136    1.428520    1.227480   1.0644   74.40 -0.2488  0.0635  0.3123  1059.9176  0.160607 -422.996464 -422.989045 -422.988101 -423.028681  29.280 -1843.101865 -1855.333270 -1866.002178 -1713.807400
40102    gdb_40103                C1OC11CC2OCCC12       3.24596    1.431300    1.230800   1.4118   74.01 -0.2477  0.0624  0.3100  1056.4823  0.160474 -422.998520 -422.991086 -422.990142 -423.030650  29.484 -1844.392023 -1856.614016 -1867.282924 -1715.042965
40103    gdb_40104                C1OC11CC2OCOC12       3.31813    1.501720    1.277920   1.0905   66.91 -0.2497  0.0500  0.2996   996.4723  0.136687 -458.922041 -458.914869 -458.913925 -458.953945  27.791 -1660.067529 -1670.676197 -1680.159113 -1543.691593
40104    gdb_40105               C1CC11CC=C2CCC12       2.96695    1.531230    1.162420   0.4038   88.93 -0.2209  0.0243  0.2452  1121.3280  0.184306 -349.925404 -349.917737 -349.916793 -349.957322  31.501 -2071.520161 -2085.374304 -2097.229204 -1929.179157
40105    gdb_40106               C1CC11CC=C2COC12       2.92960    1.643570    1.218490   1.4313   81.34 -0.2360  0.0050  0.2409  1052.5596  0.160457 -385.838308 -385.830867 -385.829923 -385.870097  29.858 -1880.533404 -1892.751632 -1903.420540 -1751.226389
40106    gdb_40107               C1CC11CN=C2OCC12       3.12676    1.567140    1.204330   3.7215   75.75 -0.2464  0.0169  0.2633  1041.1871  0.149416 -401.906380 -401.899177 -401.898233 -401.937911  28.800 -1774.645025 -1786.123420 -1796.199332 -1651.553487
40107    gdb_40108               C1NC11CC=C2COC12       2.96279    1.647240    1.217660   1.4168   77.67 -0.2393 -0.0002  0.2390  1031.0247  0.149246 -401.879770 -401.872478 -401.871534 -401.911480  28.952 -1757.947011 -1769.369557 -1779.445469 -1634.967797
40108    gdb_40109               C1NC11CN=C2OCC12       3.16777    1.569760    1.202810   3.9254   72.24 -0.2492  0.0122  0.2614  1019.7271  0.138170 -417.946832 -417.939782 -417.938838 -417.978276  27.912 -1651.424848 -1662.110071 -1671.592987 -1534.656091
40109    gdb_40110               C1OC11CC=C2CCC12       3.05397    1.529760    1.158000   1.9869   81.55 -0.2301  0.0163  0.2465  1084.4076  0.160259 -385.851108 -385.843667 -385.842723 -385.882971  29.900 -1888.565519 -1900.783747 -1911.452655 -1759.304940
40110    gdb_40111               C1OC11CC=C2COC12       3.01866    1.635540    1.212140   2.4339   73.91 -0.2435 -0.0034  0.2401  1017.4934  0.136429 -421.762453 -421.755260 -421.754316 -421.794113  28.244 -1696.600476 -1707.196593 -1716.679509 -1580.327451
40111    gdb_40112               C1OC11CN=C2NCC12       3.17032    1.568620    1.195210   2.7816   72.98 -0.2328  0.0180  0.2508  1022.9424  0.137968 -417.956075 -417.948982 -417.948038 -417.987570  28.094 -1657.224914 -1667.883154 -1677.366070 -1540.488159
40112    gdb_40113               C1OC11CN=C2OCC12       3.22415    1.560910    1.196570   2.7439   68.60 -0.2532  0.0091  0.2622  1005.9561  0.125356 -437.829969 -437.823015 -437.822070 -437.861397  27.177 -1590.363202 -1600.220114 -1609.109406 -1480.321969
40113    gdb_40114               C1CC11C=CCC11CO1       2.17271    2.071730    1.268310   1.6587   81.12 -0.2260  0.0222  0.2482  1032.4376  0.159611 -385.867454 -385.859739 -385.858795 -385.899769  30.957 -1898.822781 -1910.869071 -1921.537980 -1769.845836
40114    gdb_40115               C1CC12CC=CC23CC3       2.14711    1.998270    1.265840   0.0777   88.05 -0.2163  0.0282  0.2446  1072.5775  0.183586 -349.939550 -349.931638 -349.930693 -349.971671  32.600 -2080.396903 -2094.097307 -2105.951579 -1938.183283
40115    gdb_40116               C1CC11CC=CC11CN1       2.15760    2.040120    1.272270   1.6619   84.09 -0.2243  0.0208  0.2451  1047.9183  0.172540 -365.981363 -365.973636 -365.972692 -366.013327  31.590 -1958.030765 -1970.958078 -1982.219982 -1822.096001
40116    gdb_40117               C1CC11CC=CC11CO1       2.16988    2.074890    1.270580   1.8611   80.79 -0.2377  0.0109  0.2487  1031.3347  0.159841 -385.867237 -385.859567 -385.858623 -385.899586  30.798 -1898.686612 -1910.761140 -1921.430048 -1769.731002
40117    gdb_40118             C1CC12C3(CC3)OC=N2       2.36500    1.981300    1.303700   1.5395   76.62 -0.2194  0.0217  0.2411  1002.1404  0.148067 -401.932235 -401.924661 -401.923717 -401.964812  30.096 -1790.869270 -1802.114859 -1812.190771 -1668.434107
40118    gdb_40119               C1NC11C=CCC11CO1       2.18228    2.129860    1.277270   2.5960   77.20 -0.2313  0.0137  0.2450  1006.6404  0.148554 -401.909053 -401.901514 -401.900569 -401.941371  29.913 -1776.322357 -1787.589908 -1797.665193 -1653.724668
40119    gdb_40120               C1NC11CC=CC11CN1       2.18505    2.070810    1.287100   1.7271   80.70 -0.2292  0.0164  0.2455  1021.2066  0.161256 -382.023041 -382.015495 -382.014550 -382.054787  30.687 -1835.579914 -1847.731626 -1858.399906 -1705.885727
40120    gdb_40121               C1NC11CC=CC11CO1       2.19760    2.123920    1.287470   2.4650   77.20 -0.2402  0.0045  0.2447  1002.4666  0.148797 -401.910344 -401.902868 -401.901924 -401.942304  29.808 -1777.132471 -1788.439556 -1798.515468 -1654.310134
40121    gdb_40122               C1OC11CC=CC11CO1       2.23316    2.112850    1.293230   3.3004   73.81 -0.2486  0.0026  0.2512   987.0972  0.135599 -421.787994 -421.780546 -421.779602 -421.819941  29.246 -1712.627683 -1723.063785 -1732.546701 -1596.534753
40122    gdb_40123               C1CC11CC=CC2CC12       2.73762    1.613700    1.262900   0.2391   87.30 -0.2202  0.0248  0.2449  1080.4152  0.185054 -349.944980 -349.937415 -349.936471 -349.976598  31.652 -2083.804277 -2097.722426 -2109.577326 -1941.275020
40123    gdb_40124               C1CC11CC=CC2NC12       2.80052    1.626880    1.276780   1.2958   83.84 -0.2221  0.0171  0.2392  1055.4200  0.173582 -365.986459 -365.979008 -365.978063 -366.018025  30.867 -1961.228551 -1974.329057 -1985.590333 -1825.044038
40124    gdb_40125               C1CC11CC=CC2OC12       2.85309    1.631100    1.284620   1.7868   79.83 -0.2352  0.0024  0.2377  1035.4851  0.160789 -385.871297 -385.863920 -385.862976 -385.902862  30.123 -1901.234298 -1913.492687 -1924.161595 -1771.786722
40125    gdb_40126               C1CC11OC=NC2CC12       3.01749    1.669610    1.300770   2.0719   76.69 -0.2240  0.0209  0.2449  1004.0399  0.149258 -401.930340 -401.923077 -401.922133 -401.962149  29.222 -1789.680141 -1801.120885 -1811.196797 -1666.763050
40126    gdb_40127               C1NC11CC=CC2NC12       2.83253    1.646940    1.287830   2.1207   80.50 -0.2280  0.0141  0.2421  1029.7681  0.162344 -382.028430 -382.021127 -382.020183 -382.059930  29.944 -1838.961560 -1851.265757 -1861.934665 -1709.113005
40127    gdb_40128               C1NC11CC=CC2OC12       2.88469    1.651340    1.294550   0.9120   76.58 -0.2399 -0.0010  0.2390  1010.3159  0.149601 -401.912776 -401.905560 -401.904616 -401.944260  29.163 -1778.658573 -1790.128810 -1800.204722 -1655.537542
40128    gdb_40129               C1OC11CC=CC2CC12       2.80056    1.644600    1.276020   1.8680   80.14 -0.2277  0.0185  0.2462  1036.7495  0.160985 -385.871538 -385.864190 -385.863246 -385.903104  30.047 -1901.385528 -1913.662114 -1924.331022 -1771.938579
40129    gdb_40130               C1OC11CC=CC2NC12       2.86189    1.659290    1.291570   1.3348   76.63 -0.2314  0.0106  0.2420  1011.4160  0.149527 -401.911888 -401.904661 -401.903717 -401.943387  29.252 -1778.101345 -1789.564679 -1799.640591 -1654.989727
40130    gdb_40131               C1OC11CC=CC2OC12       2.91296    1.664910    1.300700   0.6226   72.71 -0.2459 -0.0047  0.2412   991.2171  0.136707 -421.795251 -421.788101 -421.787156 -421.826745  28.510 -1717.181516 -1727.804616 -1737.286904 -1600.804324
40131    gdb_40132                C1CC12CC=CC=CC2       2.65152    1.534620    1.168440   0.4802   90.70 -0.2102 -0.0200  0.1903  1133.7380  0.184728 -349.956810 -349.948712 -349.947768 -349.990095  32.282 -2091.227708 -2104.811396 -2116.666296 -1949.744509
40132    gdb_40133                C1OC11CC=CC=CC1       2.74850    1.573790    1.193280   1.8923   83.69 -0.2158 -0.0213  0.1945  1083.0784  0.160656 -385.881574 -385.873778 -385.872833 -385.914055  30.662 -1907.683208 -1919.678670 -1930.346951 -1778.810430
40133    gdb_40134                C1CC12CC=CCC=C2       2.94774    1.408660    1.091290   0.1829   90.56 -0.2207  0.0207  0.2413  1177.7238  0.184296 -349.950240 -349.942070 -349.941126 -349.983066  32.668 -2087.104974 -2100.643481 -2112.498381 -1945.333748
40134    gdb_40135                C1CC12C=CCN=CO2       3.12443    1.467610    1.111640   1.9892   81.41 -0.2343  0.0158  0.2501  1109.0642  0.148349 -401.932233 -401.924354 -401.923410 -401.965309  30.320 -1790.868015 -1801.922214 -1811.998126 -1668.745979
40135    gdb_40136                C1NC11CC=CCC=C1       2.99562    1.410450    1.088890   1.4153   87.22 -0.2225  0.0133  0.2357  1156.1858  0.173111 -365.993229 -365.985238 -365.984293 -366.025920  31.698 -1965.476787 -1978.238438 -1989.499714 -1829.998222
40136    gdb_40137                C1OC11CC=CCC=C1       2.94935    1.417520    1.081770   2.0040   83.28 -0.2386  0.0140  0.2526  1145.0838  0.160261 -385.877083 -385.869147 -385.868202 -385.909970  30.957 -1904.865065 -1916.772676 -1927.440957 -1776.247056
40137    gdb_40138              C1CC2(C1)CCC23CC3       2.65574    1.408180    1.199000   0.0975   89.53 -0.2568  0.0882  0.3450  1178.4469  0.206519 -351.121956 -351.113415 -351.112471 -351.155102  34.187 -2194.515690 -2209.598496 -2222.639388 -2039.574305
40138    gdb_40139                C1CC11CCC11CCO1       2.57254    1.550580    1.267620   1.4590   82.52 -0.2372  0.0716  0.3088  1103.6721  0.182865 -387.051194 -387.042879 -387.041935 -387.084240  32.503 -2013.778665 -2027.225555 -2039.080455 -1871.889467
40139    gdb_40140                C1CC12CCC23COC3       2.57280    1.474120    1.210750   1.9565   81.86 -0.2423  0.0749  0.3172  1127.3743  0.182691 -387.040377 -387.031958 -387.031014 -387.074111  32.378 -2006.990900 -2020.372530 -2032.227430 -1865.533429
40140    gdb_40141            C1CC2(C1)C3(CC3)CO2       2.47404    1.585790    1.266100   1.5663   81.92 -0.2349  0.0666  0.3015  1102.8141  0.182651 -387.048598 -387.040332 -387.039388 -387.081507  32.588 -2012.149652 -2025.627290 -2037.482190 -1870.174485
40141    gdb_40142                C1CC12COC23COC3       2.63905    1.503080    1.231760   2.5522   74.78 -0.2480  0.0617  0.3097  1083.6531  0.158834 -422.965131 -422.957023 -422.956078 -422.998270  30.798 -1823.440125 -1835.239177 -1845.907457 -1694.724224
40142    gdb_40143              C1CC2(C1)COC23CC3       2.80961    1.385500    1.202500   1.7315   82.22 -0.2230  0.0739  0.2969  1144.4385  0.182341 -387.043649 -387.035254 -387.034309 -387.077056  32.719 -2009.044110 -2022.440799 -2034.295072 -1867.381443
40143    gdb_40144                C1CC11OCC11CCO1       2.73554    1.511830    1.265890   2.2392   75.22 -0.2296  0.0662  0.2958  1072.2788  0.158649 -422.969965 -422.961845 -422.960901 -423.002970  31.044 -1826.473504 -1838.265025 -1848.933933 -1697.673516
40144    gdb_40145              C1CC12C3(COC3)CO2       2.74404    1.441040    1.212160   0.2240   74.77 -0.2336  0.0587  0.2923  1092.9806  0.158587 -422.961266 -422.953091 -422.952147 -422.994694  30.874 -1821.014803 -1832.771811 -1843.440719 -1692.480252
40145    gdb_40146                C1NC11CCC11CCO1       2.58842    1.591470    1.282880   2.7248   78.78 -0.2379  0.0590  0.2969  1072.7889  0.171795 -403.093443 -403.085307 -403.084362 -403.126341  31.516 -1891.686121 -1904.356156 -1915.617432 -1756.081426
40146    gdb_40147                C1NC11CCC11COC1       2.58517    1.503980    1.225520   1.4998   78.27 -0.2434  0.0655  0.3089  1097.6065  0.171595 -403.082538 -403.074307 -403.073363 -403.116081  31.421 -1884.843136 -1897.453557 -1908.715461 -1749.643184
40147    gdb_40148                C1NC11CNC11COC1       2.60217    1.542550    1.245240   0.7649   74.81 -0.2332  0.0618  0.2949  1068.3943  0.160286 -419.123944 -419.115910 -419.114966 -419.156879  30.774 -1762.221602 -1774.066462 -1784.735370 -1633.017499
40148    gdb_40149                C1NC11COC11CCC1       2.49797    1.607780    1.275030   1.8529   78.28 -0.2399  0.0546  0.2945  1076.5519  0.171476 -403.090083 -403.081979 -403.081035 -403.122896  31.662 -1889.577691 -1902.267806 -1913.529710 -1753.919658
40149    gdb_40150                C1NC11COC11COC1       2.65324    1.531610    1.242940   1.4446   71.22 -0.2509  0.0545  0.3055  1055.4305  0.147635 -439.006186 -438.998247 -438.997303 -439.039192  29.865 -1700.598336 -1711.614256 -1721.690168 -1578.176350
40150    gdb_40151                C1OC11CCC11CCC1       2.42425    1.635540    1.281880   1.6678   81.91 -0.2529  0.0767  0.3296  1090.6282  0.182672 -387.048959 -387.040682 -387.039738 -387.081952  32.517 -2012.376182 -2025.846918 -2037.701818 -1870.453727
40151    gdb_40152                C1OC11CCC11CCO1       2.61516    1.577520    1.279920   2.9367   75.24 -0.2373  0.0548  0.2921  1062.7302  0.158607 -422.971427 -422.963258 -422.962314 -423.004739  30.967 -1827.390922 -1839.151695 -1849.820603 -1698.783580
40152    gdb_40153                C1OC11CCC11COC1       2.62271    1.505500    1.225930   2.7153   74.70 -0.2458  0.0633  0.3091  1082.1024  0.158889 -422.966509 -422.958384 -422.957440 -422.999821  30.682 -1824.304832 -1836.093217 -1846.762125 -1695.697490
40153    gdb_40154                C1OC11CNC11COC1       2.64521    1.541030    1.245010   2.0376   71.31 -0.2376  0.0608  0.2984  1053.3752  0.147522 -439.007337 -438.999378 -438.998434 -439.040262  30.044 -1701.320599 -1712.323969 -1722.399881 -1578.847785
40154    gdb_40155                C1OC11COC11CCC1       2.52043    1.625600    1.282460   1.6185   74.86 -0.2469  0.0650  0.3119  1057.2087  0.158753 -422.973586 -422.965569 -422.964625 -423.006339  30.919 -1828.745714 -1840.601869 -1851.270777 -1699.787594
40155    gdb_40156                C1OC11COC11COC1       2.67938    1.547410    1.249300   2.4876   67.71 -0.2529  0.0569  0.3098  1036.0470  0.134915 -458.888792 -458.880950 -458.880006 -458.921695  29.119 -1639.203483 -1649.391719 -1658.874635 -1523.454428
40156    gdb_40157              C1CC11CC2(CN2)CO1       3.75863    1.186110    1.086800   2.0311   79.03 -0.2346  0.0757  0.3103  1187.6258  0.171893 -403.107984 -403.099910 -403.098965 -403.141432  31.761 -1900.810730 -1913.519670 -1924.780946 -1765.551165
40157    gdb_40158              C1CC11CC2(CO2)CO1       3.79818    1.197950    1.095310   1.4008   75.52 -0.2382  0.0769  0.3150  1163.6491  0.159026 -422.991864 -422.983912 -422.982968 -423.024845  31.085 -1840.215323 -1852.112266 -1862.781174 -1711.400276
40158    gdb_40159              C1CC2(CC2)CC13CC3       3.64022    1.118270    1.024420   0.0840   89.74 -0.2565  0.0886  0.3451  1289.1923  0.207318 -351.146332 -351.137908 -351.136964 -351.180646  34.046 -2209.811849 -2224.968074 -2238.008966 -2055.603395
40159    gdb_40160              C1CC2(CC2)OC13CC3       3.56251    1.225090    1.098300   1.3753   83.37 -0.2113  0.0835  0.2948  1201.9101  0.182599 -387.070210 -387.061945 -387.061001 -387.104557  33.019 -2025.711376 -2039.189642 -2051.044542 -1884.638568
40160    gdb_40161              C1CC11CCC2(CO2)C1       3.74900    1.130090    1.031040   1.7349   82.35 -0.2547  0.0737  0.3284  1240.7575  0.183168 -387.073294 -387.065114 -387.064170 -387.106752  32.537 -2027.646614 -2041.178218 -2053.033118 -1886.015950
40161    gdb_40162              C1CC12CC3(CC3)OC2       3.84105    1.148450    1.061840   1.3196   82.73 -0.2323  0.0849  0.3172  1229.2099  0.183140 -387.066383 -387.058186 -387.057242 -387.099963  32.625 -2023.309899 -2036.830836 -2048.685736 -1881.755791
40162    gdb_40163              C1OC11CCC2(CO2)C1       3.93025    1.140130    1.036730   0.0388   75.15 -0.2591  0.0656  0.3246  1193.6397  0.159094 -422.999592 -422.991662 -422.990718 -423.032671  30.963 -1845.064713 -1856.975461 -1867.644369 -1716.311161
40163    gdb_40164                C1CC11CCC2CC1C2       2.88489    1.523930    1.336260   0.2048   88.45 -0.2524  0.0857  0.3381  1089.5073  0.209459 -351.145816 -351.138315 -351.137370 -351.177278  32.055 -2209.488054 -2225.223470 -2238.263735 -2053.489945
40164    gdb_40165                C1CC11CCC2CC1O2       2.98292    1.553170    1.359750   1.5877   81.01 -0.2362  0.0845  0.3207  1044.9876  0.185291 -387.069862 -387.062468 -387.061523 -387.101428  30.730 -2025.493003 -2039.517829 -2051.372102 -1882.675092
40165    gdb_40166                C1CC11COC2CC1C2       2.99353    1.561860    1.376430   1.3705   81.55 -0.2345  0.0887  0.3232  1036.2319  0.185118 -387.062111 -387.054806 -387.053862 -387.093438  30.742 -2020.629181 -2034.709855 -2046.564755 -1877.661295
40166    gdb_40167                C1CC11COC2CN1C2       3.06227    1.627430    1.421410   0.2925   78.28 -0.2138  0.0886  0.3023   996.1436  0.173208 -403.090428 -403.083247 -403.082303 -403.121661  29.999 -1889.794182 -1903.063487 -1914.325391 -1753.144684
40167    gdb_40168                C1CC11OCC2CC1C2       3.01847    1.588890    1.405990   1.2677   82.07 -0.2281  0.0822  0.3102  1026.9021  0.184972 -387.066102 -387.058794 -387.057850 -387.097483  30.716 -2023.133569 -2037.212361 -2049.067261 -1880.199569
40168    gdb_40169                C1CC11OCC2CC1O2       3.12493    1.620670    1.438720   1.1314   74.93 -0.2330  0.0868  0.3197   981.0022  0.160884 -422.989493 -422.982387 -422.981443 -423.020741  29.322 -1838.727499 -1851.155315 -1861.824223 -1708.824979
40169    gdb_40170                C1NC11CCC2CC1O2       3.02275    1.573880    1.370830   0.9597   77.55 -0.2362  0.0712  0.3074  1018.3900  0.174119 -403.111970 -403.104717 -403.103773 -403.143487  29.800 -1903.311981 -1916.536105 -1927.798009 -1766.840696
40170    gdb_40171                C1NC11COC2CC1C2       3.03809    1.579590    1.384620   2.5939   78.05 -0.2360  0.0763  0.3123  1011.0592  0.173963 -403.104500 -403.097331 -403.096387 -403.135769  29.827 -1898.624488 -1911.901324 -1923.163228 -1761.997581
40171    gdb_40172                C1OC11CCC2CC1C2       2.96315    1.557020    1.354780   1.8093   81.21 -0.2535  0.0805  0.3340  1042.3440  0.185398 -387.072896 -387.065584 -387.064640 -387.104344  30.494 -2027.396865 -2041.473147 -2053.328047 -1884.504908
40172    gdb_40173                C1OC11CCC2CC1O2       3.05717    1.591450    1.382690   0.6421   73.71 -0.2397  0.0777  0.3174   996.4370  0.161241 -422.995466 -422.988285 -422.987341 -423.026974  29.146 -1842.475611 -1854.856363 -1865.525271 -1712.736242
40173    gdb_40174                C1OC11COC2CC1C2       3.08346    1.571300    1.374210   1.5857   74.23 -0.2440  0.0805  0.3245   997.3373  0.161076 -422.987540 -422.980434 -422.979490 -423.018840  29.166 -1837.501974 -1849.929790 -1860.598698 -1707.632084
40174    gdb_40175                C1CC11CC2CC2CO1       2.98984    1.497120    1.295000   1.1378   81.14 -0.2401  0.0833  0.3234  1074.3742  0.184645 -387.068325 -387.060638 -387.059694 -387.100158  31.682 -2024.528522 -2038.369488 -2050.224388 -1881.878156
40175    gdb_40176                C1CC11CC2NC2CO1       3.36499    1.434150    1.216780   2.5543   78.40 -0.2401  0.0699  0.3100  1081.6072  0.173159 -403.111536 -403.103999 -403.103055 -403.143331  30.824 -1903.039642 -1916.085554 -1927.347458 -1766.742804
40176    gdb_40177                C1CC11CC2OC2CO1       3.03787    1.551770    1.331900   0.9713   74.26 -0.2472  0.0860  0.3331  1020.7570  0.160316 -422.996739 -422.989287 -422.988343 -423.028426  30.116 -1843.274430 -1855.485127 -1866.154035 -1713.647385
40177    gdb_40178                C1CC11CCC2CC2C1       3.12904    1.360050    1.153580   0.1275   88.38 -0.2553  0.0789  0.3342  1172.9774  0.208787 -351.149315 -351.141369 -351.140425 -351.181421  33.112 -2211.683708 -2227.139883 -2240.180775 -2056.089714
40178    gdb_40179                C1CC11CCC2CC2O1       3.18578    1.454910    1.223210   1.3164   81.94 -0.2294  0.0812  0.3106  1100.4289  0.184217 -387.068560 -387.060825 -387.059881 -387.100465  31.897 -2024.675986 -2038.486832 -2050.341732 -1882.070801
40179    gdb_40180              C1C2CCC3(CC3)CN12       2.89175    1.479080    1.256700   1.3695   84.96 -0.2159  0.0844  0.3003  1105.1720  0.196954 -367.182846 -367.174981 -367.174037 -367.214870  32.302 -2084.120541 -2098.738363 -2111.186260 -1934.852465
40180    gdb_40181                C1CC11CCC2OC2C1       3.20484    1.388110    1.173640   1.6635   81.22 -0.2568  0.0839  0.3406  1121.2491  0.184676 -387.080431 -387.072738 -387.071794 -387.112374  31.485 -2032.125146 -2045.962347 -2057.817247 -1889.543806
40181    gdb_40182                C1CC11CN2CC2CO1       3.05461    1.528770    1.314640   1.3706   78.04 -0.2190  0.0850  0.3040  1043.6206  0.172734 -403.100065 -403.092461 -403.091517 -403.131877  30.860 -1895.841486 -1908.845355 -1920.107259 -1759.555316
40182    gdb_40183                C1CC11COC2CC2C1       3.27459    1.399740    1.187430   1.2704   81.39 -0.2238  0.0778  0.3017  1117.0229  0.184614 -387.062804 -387.055068 -387.054123 -387.094822  31.683 -2021.064044 -2034.874263 -2046.728535 -1878.529768
40183    gdb_40184                C1CC11COC2CC2O1       3.33714    1.492000    1.254300   0.4582   75.01 -0.2281  0.0810  0.3092  1047.9904  0.159855 -422.980067 -422.972499 -422.971554 -423.011939  30.534 -1832.812599 -1844.950506 -1855.618787 -1703.301644
40184    gdb_40185                C1NC11CCC2CN2C1       3.23398    1.421780    1.199850   1.3486   81.84 -0.2193  0.0753  0.2945  1104.2999  0.185833 -383.224988 -383.217342 -383.216398 -383.256902  31.242 -1961.960854 -1975.826921 -1987.681821 -1819.001126
40185    gdb_40186                C1NC11COC2CC2C1       3.33130    1.411180    1.191750   2.6406   77.88 -0.2238  0.0683  0.2921  1093.5376  0.173267 -403.103044 -403.095425 -403.094481 -403.135082  30.806 -1897.710835 -1910.705292 -1921.967196 -1761.566483
40186    gdb_40187              C1C2CCC3(CO3)CC12       2.86225    1.514540    1.286850   1.7588   81.09 -0.2572  0.0791  0.3363  1077.0429  0.184919 -387.076207 -387.068479 -387.067534 -387.108232  31.455 -2029.474548 -2043.289786 -2055.144058 -1886.944663
40187    gdb_40188                C1OC11CCC2CN2C1       3.29105    1.426460    1.200790   2.4425   78.21 -0.2203  0.0822  0.3024  1086.2913  0.172906 -403.108130 -403.100539 -403.099595 -403.140086  30.630 -1900.902346 -1913.914373 -1925.176277 -1764.706538
40188    gdb_40189                C1OC11CCC2OC2C1       3.30232    1.424640    1.197830   0.6621   74.13 -0.2610  0.0901  0.3511  1068.4248  0.160716 -423.006974 -422.999523 -422.998579 -423.038813  29.846 -1849.696984 -1861.908309 -1872.577217 -1720.165321
40189    gdb_40190                C1OC11COC2CC2C1       3.37825    1.422310    1.196860   2.4468   74.25 -0.2284  0.0791  0.3076  1073.1307  0.160417 -422.986458 -422.978916 -422.977972 -423.018512  30.125 -1836.823009 -1848.977231 -1859.646139 -1707.426261
40190    gdb_40191                C1CC11CCC2CCC12       2.84576    1.506790    1.215730   0.1506   88.47 -0.2573  0.0789  0.3362  1134.5129  0.208523 -351.150570 -351.142630 -351.141686 -351.183053  32.609 -2212.471232 -2227.931171 -2240.972063 -2057.113809
40191    gdb_40192                C1CC11CCC2COC12       2.93294    1.549040    1.252960   1.7247   81.76 -0.2406  0.0778  0.3184  1080.7360  0.184898 -387.075711 -387.068060 -387.067116 -387.107777  30.849 -2029.163303 -2043.026859 -2054.881759 -1886.659147
40192    gdb_40193                C1CC11CCC2OCC12       2.97528    1.519630    1.237870   1.6724   81.34 -0.2417  0.0818  0.3235  1083.4901  0.184855 -387.075786 -387.068175 -387.067231 -387.107762  30.853 -2029.210366 -2043.099023 -2054.953923 -1886.649734
40193    gdb_40194                C1CC11COC2CCC12       2.94972    1.535780    1.233810   1.4075   81.37 -0.2401  0.0771  0.3172  1088.7137  0.184530 -387.071282 -387.063550 -387.062606 -387.103701  31.074 -2026.384066 -2040.196794 -2052.051694 -1884.101420
40194    gdb_40195                C1CC11COC2COC12       3.04013    1.580360    1.270160   0.9016   74.77 -0.2474  0.0715  0.3189  1035.5674  0.160877 -422.994492 -422.987056 -422.986111 -423.026508  29.306 -1841.864417 -1854.085155 -1864.753435 -1712.443823
40195    gdb_40196                C1CC11OCC2CCC12       3.00839    1.553360    1.259650   1.3737   81.83 -0.2321  0.0774  0.3095  1078.0816  0.184423 -387.072706 -387.065015 -387.064070 -387.104947  31.114 -2027.277639 -2041.116095 -2052.970367 -1884.883296
40196    gdb_40197                C1CC11OCC2COC12       3.06301    1.609520    1.294650   2.1069   75.06 -0.2375  0.0749  0.3124  1025.4044  0.160738 -422.994941 -422.987568 -422.986623 -423.026769  29.327 -1842.146168 -1854.406439 -1865.074720 -1712.607603
40197    gdb_40198                C1CC11OCC2OCC12       3.19670    1.540220    1.271760   2.1147   74.73 -0.2403  0.0787  0.3190  1034.0123  0.160629 -422.995192 -422.987822 -422.986878 -423.026998  29.376 -1842.303673 -1854.565826 -1865.234734 -1712.751303
40198    gdb_40199                C1NC11CCC2COC12       2.97914    1.557440    1.259080   1.2908   78.23 -0.2401  0.0685  0.3086  1056.1605  0.173592 -403.116803 -403.109280 -403.108336 -403.148825  29.978 -1906.344732 -1919.399429 -1930.661333 -1770.190339
40199    gdb_40200                C1NC11COC2CCC12       2.98174    1.547810    1.237360   2.6044   77.66 -0.2369  0.0660  0.3029  1064.9010  0.173294 -403.112251 -403.104678 -403.103734 -403.144526  30.182 -1903.488311 -1916.511632 -1927.773536 -1767.492678
40200    gdb_40201                C1NC11COC2COC12       3.07775    1.591700    1.273380   1.2114   71.18 -0.2442  0.0612  0.3054  1012.1944  0.149581 -439.034358 -439.027071 -439.026127 -439.066279  28.422 -1718.276519 -1729.701576 -1739.777488 -1595.173686
40201    gdb_40202                C1OC11CCC2CCC12       2.92468    1.519890    1.222010   1.7445   81.06 -0.2526  0.0738  0.3264  1092.2712  0.184421 -387.076535 -387.068800 -387.067856 -387.108917  31.073 -2029.680371 -2043.491216 -2055.346116 -1887.374507
40202    gdb_40203                C1OC11CCC2COC12       3.01986    1.561700    1.261030   1.5123   74.23 -0.2460  0.0596  0.3056  1038.3120  0.160751 -422.999335 -422.991880 -422.990936 -423.031363  29.322 -1844.903443 -1857.112258 -1867.781166 -1715.490379
40203    gdb_40204                C1OC11CCC2OCC12       3.06490    1.531560    1.244480   0.9753   74.06 -0.2498  0.0709  0.3207  1041.3230  0.160700 -423.001143 -422.993737 -422.992793 -423.033058  29.316 -1846.037979 -1858.277542 -1868.946450 -1716.554007
40204    gdb_40205                C1OC11COC2CCC12       3.02525    1.549650    1.237260   2.4568   73.94 -0.2420  0.0702  0.3122  1047.9511  0.160361 -422.995370 -422.987859 -422.986915 -423.027640  29.540 -1842.415370 -1854.589044 -1865.257952 -1713.154163
40205    gdb_40206                C1OC11COC2COC12       3.12656    1.593480    1.275130   0.9895   67.26 -0.2488  0.0515  0.3003   994.7257  0.136658 -458.916142 -458.908914 -458.907970 -458.948072  27.785 -1656.365854 -1666.939380 -1676.422296 -1540.006232
40206    gdb_40207              C1CC2(CC2)C=CC=C1       2.95979    1.402830    1.070430   0.7401   93.70 -0.2030 -0.0180  0.1850  1184.8086  0.185146 -349.960935 -349.952976 -349.952032 -349.993377  32.233 -2093.816183 -2107.487094 -2119.341994 -1951.803994
40207    gdb_40208                C1CC12C=CC=CCO2       3.14542    1.473650    1.125320   1.0033   87.14 -0.2081 -0.0265  0.1817  1113.2801  0.160439 -385.878227 -385.870487 -385.869543 -385.910533  30.987 -1905.582936 -1917.613538 -1928.282446 -1776.600343
40208    gdb_40209                C1NC11CCC=CC=C1       3.00698    1.425890    1.084740   0.9415   91.00 -0.2089 -0.0265  0.1824  1152.9987  0.174075 -366.004471 -365.996698 -365.995754 -366.036770  31.212 -1972.531243 -1985.429691 -1996.691595 -1836.806694
40209    gdb_40210                C1OC11CCC=CC=C1       3.08397    1.419650    1.081990   1.6236   86.21 -0.2192 -0.0314  0.1878  1136.7163  0.161071 -385.885683 -385.877967 -385.877023 -385.917994  30.599 -1910.261643 -1922.307306 -1932.976214 -1781.282188
40210    gdb_40211               C1CC2(CCC=C1)CC2       2.73779    1.400680    1.080480   0.1303   90.35 -0.2316  0.0244  0.2560  1212.4561  0.208426 -351.159668 -351.151324 -351.150380 -351.192284  33.944 -2218.180309 -2233.386735 -2246.427627 -2062.906345
40211    gdb_40212               C1CC2(CC2)OCC=C1       2.73433    1.511160    1.147180   1.1905   83.76 -0.2392  0.0185  0.2576  1138.5061  0.183800 -387.077634 -387.069411 -387.068467 -387.110692  32.673 -2030.370003 -2043.874624 -2055.729524 -1888.488335
40212    gdb_40213                 C1CC12CCN=COC2       2.82086    1.485430    1.142440   2.2918   80.00 -0.2373  0.0218  0.2591  1118.0819  0.172989 -403.141483 -403.133398 -403.132454 -403.174325  31.409 -1921.831654 -1934.533691 -1945.795595 -1786.191818
40213    gdb_40214                 C1NC11CCN=COC1       2.86123    1.519390    1.163370   2.6833   76.56 -0.2408  0.0170  0.2578  1084.9056  0.161870 -419.182613 -419.174706 -419.173762 -419.215337  30.416 -1799.036928 -1810.961481 -1821.630389 -1669.700420
40214    gdb_40215                 C1OC11CCC=CCC1       2.79364    1.455900    1.113510   1.5785   83.25 -0.2366  0.0207  0.2573  1152.4874  0.184450 -387.086390 -387.078265 -387.077321 -387.118978  32.308 -2035.864472 -2049.430589 -2061.285489 -1893.687875
40215    gdb_40216                 C1OC11CCN=COC1       2.94631    1.511620    1.156910   2.9299   72.87 -0.2459  0.0121  0.2580  1070.8149  0.148874 -439.064124 -439.056244 -439.055300 -439.096999  29.790 -1736.954952 -1748.007896 -1758.083808 -1614.450763
40216    gdb_40217            C1CC2(CC2)C3(C1)CC3       2.02717    1.936660    1.254890   0.2428   88.56 -0.2448  0.0895  0.3343  1120.3412  0.207464 -351.145929 -351.137487 -351.136543 -351.179245  34.088 -2209.558963 -2224.703893 -2237.744785 -2054.724255
40217    gdb_40218                C1CC11CCCC11CO1       2.05567    1.997980    1.242310   1.7655   81.46 -0.2523  0.0736  0.3259  1084.1758  0.183555 -387.073350 -387.065279 -387.064334 -387.106055  32.405 -2027.681754 -2041.281757 -2053.136029 -1885.578576
40218    gdb_40219                C1CC12CCOC23CC3       2.14948    1.939520    1.285050   1.3450   81.71 -0.2288  0.0881  0.3169  1070.9850  0.183199 -387.065949 -387.057622 -387.056678 -387.100474  32.665 -2023.037560 -2036.476921 -2048.331821 -1882.076449
40219    gdb_40220                C1CC12COCC23CC3       2.05959    1.973540    1.274120   1.6160   81.77 -0.2384  0.0788  0.3172  1073.7259  0.183398 -387.063262 -387.054940 -387.053996 -387.096393  32.507 -2021.351444 -2034.793941 -2046.648841 -1879.515584
40220    gdb_40221                C1CC11COCC11CN1       2.07518    2.011070    1.268280   2.3921   78.11 -0.2434  0.0685  0.3119  1052.8835  0.172412 -403.105255 -403.097204 -403.096260 -403.138091  31.476 -1899.098258 -1911.821630 -1923.083534 -1763.454657
40221    gdb_40222                C1CC11COCC11CO1       2.08195    2.041350    1.253900   1.4926   74.49 -0.2541  0.0708  0.3249  1040.7128  0.159543 -422.988572 -422.980644 -422.979700 -423.021387  30.793 -1838.149564 -1850.061567 -1860.730475 -1709.230350
40222    gdb_40223                C1CC11OCCC11CN1       2.15172    1.998290    1.287620   1.1611   78.53 -0.2245  0.0755  0.3000  1045.5107  0.171989 -403.109079 -403.101054 -403.100110 -403.141737  31.799 -1901.497852 -1914.237540 -1925.499444 -1765.742555
40223    gdb_40224                C1CC11OCCC11CO1       2.18041    2.012330    1.273180   1.3223   74.84 -0.2348  0.0745  0.3093  1032.7288  0.159389 -422.992370 -422.984531 -422.983587 -423.025156  30.949 -1840.532843 -1852.500694 -1863.169602 -1711.595431
40224    gdb_40225              C1CC12C3(CC3)OCO2       2.26320    1.960000    1.302710   1.1040   74.95 -0.2322  0.0831  0.3153  1025.0871  0.158886 -422.989571 -422.981591 -422.980647 -423.022353  31.280 -1838.776445 -1850.655818 -1861.324726 -1709.836523
40225    gdb_40226                C1NC11CCCC11CN1       2.05549    2.003460    1.263650   1.5891   81.42 -0.2366  0.0577  0.2943  1072.9055  0.185182 -383.230083 -383.222040 -383.221096 -383.262739  32.184 -1965.158013 -1978.774958 -1990.629858 -1822.663896
40226    gdb_40227                C1NC11CCCC11CO1       2.08321    2.032780    1.256800   2.4071   77.78 -0.2393  0.0654  0.3047  1056.5496  0.172577 -403.116232 -403.108279 -403.107335 -403.149105  31.383 -1905.986424 -1918.771292 -1930.033196 -1770.366041
40227    gdb_40228                C1NC11COCC11CN1       2.10872    2.033190    1.269500   2.9053   74.66 -0.2439  0.0464  0.2903  1030.6518  0.160963 -419.144641 -419.136713 -419.135769 -419.177720  30.617 -1775.209156 -1787.120532 -1797.789440 -1646.095414
40228    gdb_40229                C1NC11COCC11CO1       2.11332    2.071530    1.256850   2.0544   70.83 -0.2486  0.0588  0.3074  1016.9818  0.148602 -439.030087 -439.022361 -439.021417 -439.062984  29.737 -1715.596428 -1726.746008 -1736.821920 -1593.106044
40229    gdb_40230                C1OC11CCCC11CO1       2.14819    2.011780    1.277330   3.1114   74.42 -0.2551  0.0582  0.3132  1034.6746  0.159468 -422.995032 -422.987094 -422.986150 -423.027766  30.825 -1842.203272 -1854.109000 -1864.777908 -1713.233229
40230    gdb_40231                C1OC11COCC11CO1       2.11428    2.095700    1.276330   2.4575   67.49 -0.2586  0.0543  0.3129   996.3242  0.135430 -458.907845 -458.900084 -458.899140 -458.940601  29.203 -1651.159412 -1661.398476 -1670.881392 -1535.318113
40231    gdb_40232                C1CC11CCCC2CC12       2.59311    1.560210    1.184030   0.2292   88.86 -0.2381  0.0808  0.3189  1150.4459  0.208870 -351.149499 -351.141552 -351.140608 -351.181579  33.139 -2211.799170 -2227.254717 -2240.295609 -2056.188861
40232    gdb_40233                C1CC11CCCC2OC12       2.71587    1.571830    1.212360   1.7670   81.84 -0.2552  0.0843  0.3395  1101.8641  0.184870 -387.080617 -387.072913 -387.071968 -387.112534  31.505 -2032.241862 -2046.072161 -2057.926433 -1889.644207
40233    gdb_40234                C1C2N1CCCC21CC1       2.68734    1.579980    1.206730   1.4024   85.68 -0.2116  0.0841  0.2957  1117.3056  0.196910 -367.182883 -367.175037 -367.174093 -367.214939  32.297 -2084.143759 -2098.773504 -2111.221400 -1934.895764
40234    gdb_40235                C1CC11CCOC2CC12       2.74958    1.570240    1.200740   1.2901   82.15 -0.2341  0.0837  0.3177  1099.6676  0.184609 -387.066141 -387.058434 -387.057490 -387.098082  31.695 -2023.158042 -2036.986458 -2048.841358 -1880.575447
40235    gdb_40236                C1CC11COCC2CC12       2.66462    1.612700    1.211730   1.2304   82.00 -0.2433  0.0763  0.3196  1096.6141  0.184919 -387.065117 -387.057414 -387.056470 -387.097087  31.485 -2022.515473 -2036.346399 -2048.201299 -1879.951076
40236    gdb_40237                C1CC11COCC2CN12       2.71329    1.687720    1.260070   1.3206   78.94 -0.2215  0.0770  0.2985  1052.2735  0.172855 -403.099308 -403.091743 -403.090799 -403.131128  30.708 -1895.366462 -1908.394804 -1919.656708 -1759.085312
40237    gdb_40238                C1CC11COCC2NC12       2.74373    1.619890    1.231480   1.9510   78.85 -0.2376  0.0669  0.3045  1069.2373  0.173619 -403.109480 -403.101921 -403.100977 -403.141323  30.665 -1901.749483 -1914.781590 -1926.043494 -1765.482766
40238    gdb_40239                C1CC11COCC2OC12       2.79701    1.623460    1.243070   1.1436   75.09 -0.2505  0.0807  0.3312  1047.8708  0.160826 -422.994516 -422.987048 -422.986104 -423.026298  29.909 -1841.879477 -1854.080135 -1864.749043 -1712.312046
40239    gdb_40240                C1CC11OCCC2CC12       2.73959    1.630910    1.245280   1.2679   82.23 -0.2343  0.0815  0.3158  1082.7053  0.184589 -387.070575 -387.062862 -387.061918 -387.102476  31.750 -2025.940417 -2039.765068 -2051.619968 -1883.332722
40240    gdb_40241                C1CC11OCCC2NC12       2.78825    1.641810    1.245550   2.4750   79.09 -0.2343  0.0694  0.3037  1063.3042  0.173224 -403.111809 -403.104260 -403.103316 -403.143583  30.885 -1903.210952 -1916.249334 -1927.511238 -1766.900937
40241    gdb_40242                C1CC11OCCC2OC12       2.83841    1.647950    1.256530   2.3716   75.29 -0.2456  0.0851  0.3307  1041.9180  0.160456 -422.996999 -422.989536 -422.988592 -423.028741  30.118 -1843.437582 -1855.641377 -1866.310285 -1713.845051
40242    gdb_40243                C1CC11OCCN2CC12       2.84279    1.647800    1.269490   0.4874   79.03 -0.2185  0.0923  0.3108  1050.7779  0.172731 -403.103062 -403.095480 -403.094536 -403.134891  30.830 -1897.722130 -1910.739805 -1922.001709 -1761.446628
40243    gdb_40244                C1CC11OCOC2CC12       2.91185    1.639680    1.262840   1.7576   75.10 -0.2424  0.0805  0.3229  1033.5155  0.160578 -422.992968 -422.985561 -422.984617 -423.024637  30.125 -1840.908093 -1853.147029 -1863.815937 -1711.269754
40244    gdb_40245                C1NC11CCCC2NC12       2.69327    1.588350    1.217100   2.1600   82.25 -0.2325  0.0664  0.2989  1094.7001  0.186443 -383.236847 -383.229205 -383.228260 -383.268726  31.337 -1969.402484 -1983.271060 -1995.125332 -1826.420793
40245    gdb_40246                C1NC11CCCC2OC12       2.74208    1.593310    1.226980   1.0606   78.50 -0.2433  0.0756  0.3189  1073.6306  0.173620 -403.122274 -403.114712 -403.113768 -403.154124  30.591 -1909.777833 -1922.808058 -1934.069962 -1773.515509
40246    gdb_40247                C1NC11CCCN2CC12       2.71963    1.600110    1.221380   1.3324   82.28 -0.2167  0.0800  0.2967  1089.0067  0.185673 -383.225541 -383.217837 -383.216893 -383.257530  31.391 -1962.307867 -1976.137538 -1987.992438 -1819.395202
40247    gdb_40248                C1NC11COCC2CC12       2.69889    1.627340    1.217230   2.7161   78.49 -0.2307  0.0683  0.2990  1072.5340  0.173593 -403.106509 -403.098946 -403.098002 -403.138408  30.606 -1899.885154 -1912.914751 -1924.176655 -1763.653578
40248    gdb_40249                C1NC11COCC2NC12       2.77891    1.634990    1.237140   3.2039   75.43 -0.2335  0.0597  0.2932  1045.3030  0.162301 -419.150018 -419.142604 -419.141659 -419.181775  29.770 -1778.583272 -1790.817187 -1801.485468 -1648.639963
40249    gdb_40250                C1NC11COCC2OC12       2.83119    1.639350    1.248570   1.6291   71.75 -0.2439  0.0717  0.3156  1024.1126  0.149473 -439.034502 -439.027169 -439.026225 -439.066220  29.022 -1718.366881 -1729.763071 -1739.838984 -1595.136663
40250    gdb_40251              C1C2CCCC3(CO3)C12       2.67306    1.569020    1.184800   2.0699   81.47 -0.2520  0.0757  0.3277  1109.3422  0.184953 -387.075915 -387.068219 -387.067275 -387.107883  31.464 -2029.291315 -2043.126633 -2054.981533 -1886.725663
40251    gdb_40252                C1OC11CCCC2NC12       2.72094    1.600110    1.220160   1.3694   78.33 -0.2446  0.0688  0.3133  1075.7670  0.173599 -403.120657 -403.113080 -403.112136 -403.152560  30.664 -1908.763151 -1921.783963 -1933.045867 -1772.534085
40252    gdb_40253                C1OC11CCCC2OC12       2.76960    1.605260    1.231440   0.7287   74.59 -0.2609  0.0763  0.3372  1054.3628  0.160777 -423.004984 -422.997489 -422.996545 -423.036854  29.918 -1848.448241 -1860.631956 -1871.300864 -1718.936031
40253    gdb_40254                C1OC11CCCN2CC12       2.75169    1.610040    1.221580   2.4078   78.52 -0.2223  0.0798  0.3020  1071.2327  0.172869 -403.108951 -403.101343 -403.100399 -403.140904  30.684 -1901.417531 -1914.418890 -1925.680794 -1765.219840
40254    gdb_40255                C1OC11CCOC2CC12       2.81585    1.599720    1.215580   1.3734   74.95 -0.2442  0.0828  0.3270  1053.3262  0.160473 -422.992754 -422.985264 -422.984320 -423.024621  30.130 -1840.773806 -1852.960658 -1863.629566 -1711.259714
40255    gdb_40256                C1OC11COCC2CC12       2.72489    1.639030    1.220230   2.6734   74.73 -0.2453  0.0716  0.3169  1053.8629  0.160788 -422.990022 -422.982553 -422.981608 -423.021885  29.898 -1839.059452 -1851.259482 -1861.927762 -1709.542849
40256    gdb_40257                C1OC11COCC2NC12       2.80592    1.646910    1.240500   2.5172   71.50 -0.2460  0.0603  0.3064  1026.5402  0.149490 -439.033175 -439.025839 -439.024894 -439.064930  29.075 -1717.534176 -1728.928485 -1739.003769 -1594.327177
40257    gdb_40258                C1OC11COCC2OC12       2.85890    1.651340    1.253120   0.9629   67.83 -0.2559  0.0649  0.3209  1005.1179  0.136623 -458.916547 -458.909287 -458.908343 -458.948272  28.344 -1656.619995 -1667.173441 -1676.656357 -1540.131734
40258    gdb_40259               C1COC2(CC2)CC=C1       2.78886    1.487580    1.142180   0.9201   83.97 -0.2335  0.0204  0.2539  1143.4923  0.183918 -387.079485 -387.071338 -387.070394 -387.112036  32.654 -2031.531522 -2045.083834 -2056.938734 -1889.331708
40259    gdb_40260               C1CC=CCC2(C1)CC2       2.66552    1.419350    1.093810   0.2480   90.52 -0.2343  0.0234  0.2577  1210.0593  0.208191 -351.158885 -351.150459 -351.149515 -351.191751  34.035 -2217.688970 -2232.843939 -2245.884831 -2062.571882
40260    gdb_40261               C1CC2(CC2)OC=NC1       2.86176    1.495760    1.146620   2.1659   80.50 -0.2372  0.0214  0.2586  1119.6900  0.172403 -403.143179 -403.135100 -403.134156 -403.176028  31.634 -1922.895909 -1935.601711 -1946.863615 -1787.260466
40261    gdb_40262                 C1CC12CCOC=NC2       2.86804    1.456260    1.129720   2.2230   80.07 -0.2364  0.0218  0.2582  1125.2935  0.172989 -403.141390 -403.133324 -403.132380 -403.174150  31.407 -1921.773295 -1934.487255 -1945.749159 -1786.082004
40262    gdb_40263                 C1CC12CN=COCO2       3.02238    1.533820    1.188880   1.6460   72.80 -0.2451  0.0133  0.2584  1055.1224  0.149109 -439.068338 -439.060669 -439.059725 -439.100542  29.782 -1739.599275 -1750.784623 -1760.860535 -1616.674027
40263    gdb_40264                 C1CC12CC=CCOC2       2.74991    1.470120    1.115980   1.2001   84.42 -0.2409  0.0226  0.2635  1157.8252  0.184195 -387.074952 -387.066761 -387.065817 -387.107830  32.356 -2028.687024 -2042.211725 -2054.066625 -1886.692405
40264    gdb_40265                 C1NC11CCOC=NC1       2.88722    1.494150    1.152410   1.6307   76.64 -0.2413  0.0197  0.2610  1091.3709  0.161816 -419.184190 -419.176276 -419.175332 -419.216908  30.457 -1800.026509 -1811.946670 -1822.615578 -1670.686237
40265    gdb_40266                 C1NC11COCC=CC1       2.80552    1.476380    1.118040   2.6681   80.92 -0.2329  0.0154  0.2484  1136.3652  0.172875 -403.114449 -403.106375 -403.105431 -403.147493  31.455 -1904.867575 -1917.576515 -1928.838419 -1769.354497
40266    gdb_40267                 C1OC11CCCC=CC1       2.71053    1.467110    1.119670   1.7793   83.45 -0.2370  0.0204  0.2574  1156.6692  0.184182 -387.084614 -387.076373 -387.075429 -387.117721  32.381 -2034.750016 -2048.243342 -2060.098242 -1892.899096
40267    gdb_40268                 C1OC11CCOC=NC1       2.93766    1.497470    1.149060   2.6607   73.18 -0.2412  0.0233  0.2645  1075.9927  0.149029 -439.066172 -439.058375 -439.057431 -439.098696  29.766 -1738.240091 -1749.345117 -1759.421029 -1615.515645
40268    gdb_40269                 C1OC11COCC=CC1       2.85762    1.482090    1.115770   2.7712   77.55 -0.2450  0.0194  0.2645  1120.1404  0.160005 -422.997781 -422.989779 -422.988834 -423.030757  30.768 -1843.928294 -1855.793862 -1866.462142 -1715.110109
40269    gdb_40270               C1CCC2(CC2)C=CC1       2.72499    1.363600    1.047080   0.3317   92.41 -0.2235  0.0255  0.2490  1245.9483  0.208408 -351.160392 -351.151969 -351.151025 -351.193646  33.943 -2218.634626 -2233.791478 -2246.832370 -2063.761012
40270    gdb_40271               C1CC2(CC2)N=COC1       2.98854    1.411120    1.089090   2.1370   82.28 -0.2283  0.0273  0.2557  1153.1961  0.172932 -403.145066 -403.137102 -403.136158 -403.177631  31.450 -1924.080018 -1936.857984 -1948.119888 -1788.266363
40271    gdb_40272                 C1CC12CCOCC=C2       2.98542    1.343540    1.046980   1.2771   86.24 -0.2263  0.0228  0.2491  1201.9928  0.184342 -387.077478 -387.069340 -387.068396 -387.110248  32.381 -2030.272112 -2043.830071 -2055.684971 -1888.209722
40272    gdb_40273               C1COCC2(CC2)C=C1       2.85309    1.409250    1.079130   0.9154   86.03 -0.2278  0.0212  0.2490  1184.2968  0.184598 -387.079282 -387.071191 -387.070247 -387.111947  32.268 -2031.404138 -2044.991590 -2056.846490 -1889.275859
40273    gdb_40274                 C1CC12COCOC=N2       3.10521    1.473590    1.134910   1.4041   75.05 -0.2390  0.0171  0.2561  1086.9017  0.149435 -439.070221 -439.062626 -439.061682 -439.102457  29.557 -1740.780875 -1752.012658 -1762.088570 -1617.875707
40274    gdb_40275               C1CC=CC2(CC2)OC1       2.95066    1.401430    1.078540   1.0933   86.68 -0.2208  0.0243  0.2451  1185.9758  0.183933 -387.080422 -387.072258 -387.071314 -387.113149  32.658 -2032.119498 -2045.661142 -2057.516042 -1890.030125
40275    gdb_40276                 C1CC12C=CCOCO2       3.17135    1.407090    1.097150   1.9850   79.69 -0.2273  0.0162  0.2435  1132.2626  0.160157 -423.004010 -422.996145 -422.995201 -423.036512  30.909 -1847.837047 -1859.788584 -1870.457492 -1718.721423
40276    gdb_40277                 C1NC11CCCCC=C1       2.78615    1.368410    1.044730   1.2354   89.67 -0.2228  0.0141  0.2369  1224.9459  0.197321 -367.203272 -367.195011 -367.194067 -367.236326  32.976 -2096.938040 -2111.307369 -2123.755265 -1948.316299
40277    gdb_40278                 C1NC11CCOCC=C1       3.03300    1.358560    1.053860   1.5110   83.31 -0.2263  0.0097  0.2359  1174.5232  0.173205 -403.120478 -403.112505 -403.111561 -403.153136  31.410 -1908.650827 -1921.423145 -1932.685049 -1772.895530
40278    gdb_40279                 C1NC11COCCC=C1       2.93175    1.394190    1.064650   1.9631   82.79 -0.2253  0.0123  0.2377  1170.6822  0.173369 -403.120552 -403.112613 -403.111669 -403.153154  31.336 -1908.697263 -1921.490916 -1932.752820 -1772.906825
40279    gdb_40280                 C1OC11CCCCC=C1       2.79320    1.365870    1.043750   2.1239   84.67 -0.2378  0.0115  0.2493  1205.8437  0.184326 -387.086689 -387.078524 -387.077580 -387.119631  32.329 -2036.052097 -2049.593114 -2061.448014 -1894.097638
40280    gdb_40281                 C1OC11CCOCC=C1       3.05545    1.351420    1.046870   2.1095   78.48 -0.2437  0.0050  0.2487  1159.7037  0.160286 -423.002615 -422.994736 -422.993792 -423.035198  30.739 -1846.961672 -1858.904424 -1869.573332 -1717.896876
40281    gdb_40282                 C1OC11COCCC=C1       2.93984    1.406100    1.070670   1.6915   78.36 -0.2387  0.0059  0.2446  1147.8491  0.160494 -423.003238 -422.995383 -422.994438 -423.035774  30.668 -1847.352611 -1859.310422 -1869.978703 -1718.258321
40282    gdb_40283                C1CCCC2(CC1)CC2       2.38198    1.443390    1.108370   0.1552   91.54 -0.2588  0.0745  0.3334  1243.0294  0.232172 -352.364384 -352.355618 -352.354674 -352.397495  35.468 -2346.298822 -2363.017544 -2377.244428 -2177.964512
40283    gdb_40284                C1CCC2(CC2)OCC1       2.46736    1.519000    1.168570   1.1952   84.92 -0.2430  0.0770  0.3200  1170.7905  0.207803 -388.285122 -388.276616 -388.275672 -388.317943  34.167 -2160.227970 -2175.332112 -2188.373004 -2004.826622
40284    gdb_40285                C1CCOCC2(C1)CC2       2.47087    1.487480    1.135450   1.2398   85.08 -0.2419  0.0742  0.3161  1185.7838  0.208274 -388.282752 -388.274217 -388.273272 -388.315864  33.867 -2158.740774 -2173.826718 -2186.866982 -2003.522030
40285    gdb_40286                C1CC2(CC2)CCOC1       2.51576    1.466320    1.138790   1.1189   84.91 -0.2406  0.0758  0.3165  1181.7035  0.208333 -388.283647 -388.275155 -388.274211 -388.316670  33.782 -2159.302395 -2174.415321 -2187.456213 -2004.027803
40286    gdb_40287                C1CC2(CC2)OCOC1       2.94511    1.411530    1.121790   2.0845   78.34 -0.2470  0.0805  0.3276  1150.1869  0.184081 -424.211806 -424.203598 -424.202654 -424.244528  32.413 -1977.888288 -1991.401694 -2003.256594 -1835.539754
40287    gdb_40288                  C1CC12CCOCCO2       2.61928    1.548130    1.204720   0.6044   78.50 -0.2410  0.0772  0.3183  1110.0370  0.183681 -424.203547 -424.195300 -424.194356 -424.236190  32.615 -1972.705691 -1986.194624 -1998.049524 -1830.307584
40288    gdb_40289                  C1CC12CCOCOC2       2.61100    1.519800    1.171490   2.1509   78.17 -0.2517  0.0711  0.3228  1124.2849  0.184478 -424.208554 -424.200303 -424.199359 -424.241613  32.129 -1975.847628 -1989.334052 -2001.188952 -1833.710565
40289    gdb_40290                C1COCC2(CC2)OC1       2.54164    1.584350    1.205630   1.0237   78.29 -0.2411  0.0846  0.3257  1107.7789  0.183717 -424.202357 -424.194056 -424.193112 -424.235165  32.607 -1971.958955 -1985.414003 -1997.268903 -1829.664387
40290    gdb_40291                  C1CC12COCCOC2       2.51057    1.568850    1.183870   0.8669   78.36 -0.2402  0.0774  0.3176  1116.5544  0.184109 -424.199964 -424.191617 -424.190673 -424.233110  32.343 -1970.457326 -1983.883509 -1995.738409 -1828.374856
40291    gdb_40292                  C1NC11CCCCOC1       2.45973    1.546190    1.172380   1.2689   81.65 -0.2437  0.0710  0.3148  1144.8822  0.197070 -404.324872 -404.316464 -404.315520 -404.358031  32.921 -2036.567282 -2050.843739 -2063.291635 -1887.755405
40292    gdb_40293                  C1NC11CCOCOC1       2.64412    1.552780    1.190110   2.5271   74.82 -0.2493  0.0693  0.3186  1093.1099  0.173225 -440.250228 -440.242122 -440.241178 -440.283269  31.211 -1853.394267 -1866.082499 -1877.344403 -1717.623282
40293    gdb_40294                C1COCC2(CN2)CO1       2.62125    1.579190    1.212230   1.0878   75.18 -0.2415  0.0801  0.3216  1082.7929  0.173163 -440.245446 -440.237491 -440.236547 -440.277803  31.286 -1850.393519 -1863.176505 -1874.438409 -1714.193318
40294    gdb_40295                C1CCCC2(CC1)CO2       2.39304    1.524850    1.159030   1.5707   84.52 -0.2568  0.0719  0.3287  1176.4590  0.208210 -388.290940 -388.282370 -388.281426 -388.324079  33.835 -2163.878818 -2178.942799 -2191.983691 -2008.677017
40295    gdb_40296                  C1OC11CCCCOC1       2.50958    1.545870    1.167130   2.3546   78.11 -0.2445  0.0703  0.3148  1130.5338  0.184165 -424.206322 -424.197970 -424.197026 -424.239517  32.266 -1974.447028 -1987.870073 -1999.724973 -1832.395306
40296    gdb_40297                  C1OC11CCCOCC1       2.87858    1.393700    1.099040   0.9277   78.15 -0.2473  0.0805  0.3278  1160.1408  0.184246 -424.212077 -424.203885 -424.202941 -424.244720  32.237 -1978.058343 -1991.581789 -2003.436689 -1835.660235
40297    gdb_40298                  C1OC11CCOCOC1       3.06768    1.420090    1.125720   1.8475   71.69 -0.2528  0.0841  0.3369  1106.6398  0.160464 -460.136816 -460.128969 -460.128025 -460.169108  30.505 -1794.498155 -1806.460359 -1817.129267 -1664.994730
40298    gdb_40299                C1COCC2(CO1)CO2       2.69797    1.550410    1.187460   1.5579   71.74 -0.2485  0.0726  0.3211  1079.7341  0.160021 -460.125729 -460.117757 -460.116813 -460.158430  30.695 -1787.540963 -1799.424728 -1810.093636 -1658.294189
40299    gdb_40300               C1CC(C1)C#CC2CC2       6.12741    0.597650    0.572300   0.1143   96.25 -0.2233  0.0511  0.2744  2006.2083  0.182973 -349.907305 -349.898066 -349.897121 -349.943985  33.954 -2060.162875 -2073.030575 -2084.884847 -1920.810069
40300    gdb_40301                 C1CC1C#CC1CCO1       4.81932    0.654150    0.645220   1.9274   87.97 -0.2343  0.0261  0.2604  1813.5263  0.159017 -385.825539 -385.816446 -385.815502 -385.862119  32.228 -1872.520741 -1883.702324 -1894.371232 -1746.220123
40301    gdb_40302                 C1CC1C#CC2COC2       6.30585    0.597530    0.574860   2.1750   87.88 -0.2339  0.0406  0.2746  1939.1368  0.159213 -385.824241 -385.815192 -385.814248 -385.860520  32.145 -1871.706235 -1882.915428 -1893.584336 -1745.216736
40302    gdb_40303                 C1NC1C#CC1CCC1       6.15354    0.595720    0.573250   1.4726   92.42 -0.2307  0.0417  0.2725  1977.8990  0.171815 -365.943731 -365.934674 -365.933729 -365.979607  32.944 -1934.416347 -1946.509073 -1957.770349 -1800.936397
40303    gdb_40304                 C1NC1C#CC1CCO1       4.92516    0.650190    0.642490   1.4873   84.28 -0.2409  0.0175  0.2583  1794.0477  0.147864 -401.861697 -401.852796 -401.851852 -401.897615  31.202 -1746.606041 -1757.018925 -1767.094837 -1626.267385
40304    gdb_40305                 C1NC1C#CC1COC1       6.50053    0.592760    0.570980   2.1649   84.25 -0.2409  0.0293  0.2702  1920.7248  0.147908 -401.860569 -401.851638 -401.850693 -401.897236  31.166 -1745.898210 -1756.292269 -1766.367554 -1626.029559
40305    gdb_40306                 C1OC1C#CC1CCC1       6.40691    0.592210    0.569110   2.1740   88.48 -0.2425  0.0250  0.2675  1957.3372  0.158923 -385.825141 -385.816146 -385.815202 -385.861544  32.193 -1872.270993 -1883.514072 -1894.182980 -1745.859305
40306    gdb_40307                 C1OC1C#CC1CCO1       4.96800    0.651540    0.644500   0.8890   80.20 -0.2501  0.0057  0.2558  1763.1291  0.134967 -421.742530 -421.733687 -421.732742 -421.778744  30.454 -1684.098614 -1693.659341 -1703.141630 -1570.683265
40307    gdb_40308                 C1OC1C#CC1COC1       6.60089    0.592120    0.571500   1.2604   80.16 -0.2534  0.0141  0.2675  1890.4397  0.135105 -421.741377 -421.732559 -421.731615 -421.777595  30.389 -1683.375096 -1692.951511 -1702.434427 -1569.962257
40308    gdb_40309              C1OC1C1(CC1)C1CO1       2.90688    1.260470    1.026380   2.3899   74.84 -0.2638  0.0807  0.3445  1203.0914  0.158208 -422.956790 -422.948167 -422.947223 -422.991416  31.919 -1818.206072 -1829.681957 -1840.350865 -1690.423277
40309    gdb_40310              C1CC1C2(CC2)C3CC3       2.87289    1.203170    1.008900   0.1600   88.97 -0.2496  0.0969  0.3465  1300.2197  0.206213 -351.113188 -351.104224 -351.103279 -351.147158  35.390 -2189.013691 -2203.831061 -2216.871325 -2034.589373
40310    gdb_40311              C1CC1C1(CC1)C1CO1       2.64218    1.359450    1.049070   1.6693   81.78 -0.2541  0.0908  0.3449  1215.7134  0.182174 -387.034621 -387.025802 -387.024857 -387.069100  33.659 -2003.378958 -2016.509584 -2028.363857 -1862.388981
40311    gdb_40312              C1CC1C2(CC2)N3CC3       2.91932    1.270080    1.058670   0.9763   86.01 -0.2174  0.0913  0.3086  1239.9619  0.193960 -367.145187 -367.136345 -367.135401 -367.179127  34.612 -2060.489180 -2074.493926 -2086.941822 -1912.423411
40312    gdb_40313              C1CC1C1(CN1)C1CN1       2.89762    1.306260    1.057020   2.6369   81.48 -0.2319  0.0645  0.2964  1210.2226  0.184022 -383.197529 -383.188905 -383.187961 -383.231173  33.340 -1944.730085 -1957.982447 -1969.837347 -1802.855947
40313    gdb_40314              C1CC1C1(CN1)C1CO1       2.70874    1.397320    1.076340   2.3715   78.32 -0.2404  0.0723  0.3127  1176.2864  0.170907 -403.077877 -403.069262 -403.068318 -403.111805  32.713 -1881.918316 -1894.287774 -1905.549678 -1746.959956
40314    gdb_40315              C1CC1C2(CO2)C3CC3       3.09698    1.203130    1.026820   1.7488   81.92 -0.2597  0.0906  0.3503  1255.0266  0.182298 -387.040716 -387.031984 -387.031040 -387.074677  33.651 -2007.203626 -2020.388845 -2032.243745 -1865.888599
40315    gdb_40316              C1CC1C1(CO1)C1CN1       2.97477    1.335420    1.082210   2.0764   77.86 -0.2425  0.0766  0.3191  1176.3888  0.171263 -403.082390 -403.073838 -403.072894 -403.116042  32.582 -1884.750264 -1897.159255 -1908.421159 -1749.618711
40316    gdb_40317              C1CC1C1(CO1)C1CO1       2.82857    1.408420    1.099670   2.5915   74.67 -0.2570  0.0802  0.3373  1145.6880  0.158214 -422.962408 -422.953906 -422.952962 -422.996132  31.904 -1821.731418 -1833.283231 -1843.952139 -1693.382610
40317    gdb_40318              C1OC1C1(CC1)N1CC1       3.12558    1.249460    1.067770   1.6098   78.75 -0.2257  0.0867  0.3124  1194.3428  0.170214 -403.069575 -403.061036 -403.060091 -403.103016  32.789 -1876.708737 -1889.125885 -1900.387161 -1741.444779
40318    gdb_40319              C1OC1C1(CN1)C1CO1       2.83051    1.403230    1.096500   1.6506   70.96 -0.2478  0.0775  0.3253  1122.3888  0.147327 -439.003439 -438.995138 -438.994193 -439.036941  30.776 -1698.874568 -1709.663331 -1719.738615 -1576.763827
40319    gdb_40320              C1NC1C1(CN1)C1CN1       3.04699    1.229890    1.029050   2.8126   78.62 -0.2346  0.0697  0.3043  1220.2272  0.173089 -399.237739 -399.229226 -399.228282 -399.271619  32.293 -1821.358050 -1833.790886 -1845.052790 -1686.009379
40320    gdb_40321              C1NC1C1(CN1)C1CO1       2.91198    1.287550    1.035950   1.9665   75.30 -0.2433  0.0722  0.3155  1193.1156  0.159975 -419.118334 -419.109848 -419.108904 -419.152290  31.678 -1758.701277 -1770.262502 -1780.931410 -1630.137860
40321    gdb_40322              C1NC1C1(CO1)C1CN1       3.19461    1.269700    1.071680   2.0565   74.64 -0.2426  0.0696  0.3121  1170.1423  0.160169 -419.121402 -419.113028 -419.112084 -419.154905  31.560 -1760.626474 -1772.257981 -1782.926889 -1631.778796
40322    gdb_40323              C1NC1C1(CO1)C1CO1       3.07304    1.312360    1.079720   2.6419   71.40 -0.2504  0.0716  0.3220  1146.9643  0.147089 -439.000853 -438.992518 -438.991574 -439.034463  30.901 -1697.251830 -1708.019257 -1718.095169 -1575.208860
40323    gdb_40324              C1OC1C1(CO1)C1CO1       3.13925    1.305680    1.081500   2.0693   67.57 -0.2623  0.0608  0.3231  1127.0438  0.134282 -458.882612 -458.874367 -458.873422 -458.916206  30.122 -1635.325477 -1645.260827 -1654.743116 -1520.010031
40324    gdb_40325            C1CC1C12N3C4C3C1C24       4.19164    1.340870    1.311990   1.6685   78.65 -0.2139  0.0680  0.2819  1033.0380  0.147991 -364.672000 -364.664925 -364.663981 -364.703811  28.430 -1764.245319 -1775.804662 -1785.880574 -1641.585507
40325    gdb_40326            C1CC1C12C3C4C1N4C23       4.58293    1.277290    1.217900   2.1113   78.07 -0.2075  0.0681  0.2756  1066.8252  0.148187 -364.669190 -364.662152 -364.661207 -364.700928  28.285 -1762.482018 -1774.064579 -1784.139864 -1639.776398
40326    gdb_40327            C1CC1C12C3C4C3C1C24       4.20068    1.267470    1.244560   0.1402   82.44 -0.2098  0.0837  0.2935  1086.5355  0.159429 -348.624931 -348.617706 -348.616762 -348.656852  29.482 -1883.313269 -1895.667666 -1906.336574 -1754.345109
40327    gdb_40328            C1CC1C12C3C4C3N1C24       4.33848    1.289290    1.265630   1.8176   78.32 -0.2081  0.0683  0.2764  1057.2774  0.147938 -364.670614 -364.663522 -364.662577 -364.702484  28.483 -1763.375591 -1774.924267 -1784.999551 -1640.752802
40328    gdb_40329            C1CN1C12C3C4C1N4C23       4.68076    1.351760    1.285710   1.8616   75.01 -0.2028  0.0638  0.2666  1008.0974  0.136079 -380.699721 -380.692834 -380.691890 -380.731272  27.487 -1633.036324 -1643.824459 -1653.307375 -1516.590734
40329    gdb_40330            C1CN1C12C3C4C3C1C24       4.29331    1.335840    1.317820   1.1318   79.63 -0.2176  0.0828  0.3004  1028.1006  0.147570 -364.659679 -364.652664 -364.651720 -364.691203  28.581 -1756.513780 -1768.110774 -1778.186686 -1633.673873
40330    gdb_40331          C1NC1C12C3C4C(C13)N24       4.62854    1.311600    1.259360   1.1240   74.79 -0.2115  0.0615  0.2730  1027.0247  0.136971 -380.710805 -380.703893 -380.702949 -380.742499  27.388 -1639.991634 -1650.764081 -1660.246997 -1523.635778
40331    gdb_40332            C1NC1C12C3C4C3N1C24       4.44678    1.289680    1.262670   0.7881   74.87 -0.2102  0.0642  0.2744  1037.4976  0.136888 -380.709833 -380.702908 -380.701964 -380.741583  27.434 -1639.381695 -1650.145985 -1659.628901 -1523.060979
40332    gdb_40333          C1OC1C12C3C4C(C13)N24       4.71998    1.310770    1.265200   0.8762   70.97 -0.2198  0.0528  0.2726  1005.8223  0.124110 -400.590897 -400.584068 -400.583124 -400.622625  26.611 -1577.019223 -1586.955201 -1595.845121 -1467.422266
40333    gdb_40334            C1OC1C12C3C4C1N4C23       4.52343    1.271970    1.240630   1.1560   71.38 -0.2169  0.0535  0.2705  1026.6264  0.124107 -400.589549 -400.582726 -400.581782 -400.621253  26.580 -1576.173341 -1586.113084 -1595.003004 -1466.561324
40334    gdb_40335            C1OC1C12C3C4C3C1C24       4.69474    1.277350    1.235390   1.6985   75.00 -0.2242  0.0722  0.2964  1038.8024  0.135651 -384.546887 -384.539933 -384.538989 -384.578667  27.584 -1698.006724 -1708.753443 -1718.236359 -1582.065023
40335    gdb_40336            C1OC1C12C3C4C3N1C24       4.72195    1.331330    1.272160   2.4555   70.92 -0.2206  0.0537  0.2743  1000.4241  0.124286 -400.591425 -400.584675 -400.583730 -400.622926  26.508 -1577.350548 -1587.336099 -1596.225391 -1467.611147
40336    gdb_40337              C1CC1C12C3CC1CC23       3.35715    1.305890    1.233220   0.4084   86.33 -0.2205  0.0924  0.3129  1132.7296  0.184417 -349.890790 -349.883205 -349.882261 -349.923107  30.812 -2049.799564 -2063.705164 -2075.560064 -1907.708936
40337    gdb_40338              C1CC1C12C3CC1CN23       3.75826    1.314040    1.247310   1.6216   82.59 -0.2307  0.0920  0.3227  1099.7476  0.172905 -365.933391 -365.925971 -365.925027 -365.965540  29.843 -1927.927904 -1941.047862 -1952.309766 -1792.109228
40338    gdb_40339              C1CC1C12C3CC1OC23       3.74787    1.266170    1.208460   1.9281   78.75 -0.2268  0.0843  0.3111  1109.2450  0.160329 -385.805040 -385.797711 -385.796767 -385.837136  29.329 -1859.657434 -1871.945943 -1882.614851 -1730.543065
40339    gdb_40340              C1CN1C12C3CC1CC23       3.41659    1.382160    1.294330   1.1108   83.46 -0.2252  0.0880  0.3133  1076.1213  0.172499 -365.924014 -365.916620 -365.915676 -365.955960  29.962 -1922.043752 -1935.180025 -1946.441929 -1786.097692
40340    gdb_40341              C1CN1C12C3CC1OC23       3.79862    1.343200    1.265160   1.6773   75.66 -0.2129  0.0779  0.2908  1052.3445  0.148205 -401.835302 -401.828090 -401.827146 -401.867350  28.558 -1730.042941 -1741.515688 -1751.591600 -1607.275825
40341    gdb_40342              C1NC1C12C3CC1CN23       3.54241    1.319610    1.251730   1.0117   79.17 -0.2284  0.0713  0.2997  1084.8565  0.161599 -381.971155 -381.963833 -381.962889 -382.003363  28.955 -1803.020982 -1815.313256 -1825.982164 -1673.616704
40342    gdb_40343              C1NC1C12C3CN1CC23       3.77777    1.309730    1.241580   1.1308   79.21 -0.2211  0.0707  0.2918  1082.4720  0.161714 -381.960143 -381.952838 -381.951894 -381.992311  28.918 -1796.110853 -1808.413795 -1819.082703 -1666.681474
40343    gdb_40344              C1OC1C12C3CC1CC23       3.73535    1.283540    1.207460   1.6364   79.29 -0.2389  0.0849  0.3238  1098.5354  0.160643 -385.812836 -385.805508 -385.804564 -385.845071  28.928 -1864.549495 -1876.838631 -1887.507539 -1735.522349
40344    gdb_40345              C1OC1C12C3CC1CN23       3.58734    1.318820    1.255480   1.3694   75.53 -0.2396  0.0723  0.3119  1064.3278  0.148843 -401.852645 -401.845439 -401.844495 -401.884767  28.143 -1740.925829 -1752.402341 -1762.478253 -1618.205149
40345    gdb_40346              C1OC1C12C3CC1OC23       3.63615    1.297710    1.234180   1.0515   71.80 -0.2336  0.0746  0.3082  1056.9231  0.136268 -421.725601 -421.718477 -421.717533 -421.757788  27.608 -1673.475514 -1684.114929 -1693.597845 -1557.533186
40346    gdb_40347              C1OC1C12C3CN1CC23       3.55679    1.364060    1.312190   2.4599   75.72 -0.2304  0.0772  0.3075  1037.1828  0.148993 -401.842399 -401.835253 -401.834309 -401.874330  28.083 -1734.496372 -1746.010535 -1756.086447 -1611.655838
40347    gdb_40348             C1CC1C12CC(C1)C=C2       3.72449    1.277070    1.180480   0.1399   86.33 -0.2216  0.0179  0.2395  1138.6283  0.184428 -349.907023 -349.899500 -349.898556 -349.939028  31.299 -2059.985918 -2073.930423 -2085.785323 -1917.699507
40348    gdb_40349             C1CC1C12CC(O1)C=C2       3.74109    1.313070    1.240060   1.6617   79.10 -0.2311  0.0020  0.2331  1084.8152  0.160078 -385.826488 -385.819140 -385.818196 -385.858347  30.066 -1873.116248 -1885.392834 -1896.061742 -1743.853159
40349    gdb_40350             C1CN1C12CC(C1)C=C2       3.76623    1.357880    1.243930   1.1097   83.29 -0.2193  0.0160  0.2353  1079.0628  0.172494 -365.942763 -365.935410 -365.934466 -365.974587  30.425 -1933.808918 -1946.970919 -1958.232823 -1797.786302
40350    gdb_40351             C1NC1C12CC(O1)C=C2       3.93656    1.320850    1.211610   0.9271   75.23 -0.2317  0.0038  0.2355  1066.4303  0.148783 -401.864807 -401.857507 -401.856563 -401.897247  29.117 -1748.557594 -1759.975120 -1770.051032 -1626.036461
40351    gdb_40352             C1OC1C12CC(C1)C=C2       3.75380    1.284920    1.211360   1.7518   79.52 -0.2272  0.0120  0.2392  1091.0009  0.160475 -385.829147 -385.821868 -385.820924 -385.861021  29.532 -1874.784794 -1887.104678 -1897.773586 -1745.531118
40352    gdb_40353             C1OC1C12CC(O1)C=C2       4.02566    1.335290    1.259480   2.2260   71.70 -0.2399 -0.0046  0.2354  1029.3356  0.136087 -421.746996 -421.739889 -421.738945 -421.778801  28.250 -1686.901069 -1697.551152 -1707.034068 -1570.719033
40353    gdb_40354              C1CC1C12CC(C1)CC2       3.56533    1.226540    1.137920   0.0752   88.69 -0.2596  0.0878  0.3474  1200.8764  0.208807 -351.138194 -351.130377 -351.129432 -351.170469  32.461 -2204.705181 -2220.242304 -2233.282568 -2049.217236
40354    gdb_40355              C1CC1C12CC(C1)CO2       3.65205    1.279870    1.184080   1.4130   81.92 -0.2324  0.0894  0.3218  1139.5675  0.184382 -387.057413 -387.049783 -387.048838 -387.089764  31.130 -2017.681143 -2031.557877 -2043.412150 -1875.355827
40355    gdb_40356              C1CC1C12CC(C1)OC2       3.69721    1.232460    1.147910   1.7543   81.29 -0.2349  0.0878  0.3227  1154.2197  0.184595 -387.054306 -387.046704 -387.045760 -387.086516  31.053 -2015.731473 -2029.625777 -2041.480677 -1873.317678
40356    gdb_40357              C1CC1C12CC(CC1)O2       3.65560    1.301400    1.207880   1.5033   81.60 -0.2411  0.0849  0.3260  1127.7759  0.184566 -387.063529 -387.055891 -387.054947 -387.095630  31.196 -2021.518988 -2035.390702 -2047.245602 -1879.036795
40357    gdb_40358              C1CN1C12CC(C1)CC2       3.60491    1.301950    1.196550   1.0374   85.68 -0.2241  0.0857  0.3098  1140.1281  0.196990 -367.174046 -367.166419 -367.165475 -367.206074  31.547 -2078.598462 -2093.365631 -2105.813527 -1929.332896
40358    gdb_40359              C1CN1C12CC(C1)OC2       3.74004    1.308190    1.209350   2.1389   78.29 -0.2336  0.0844  0.3179  1093.8565  0.172733 -403.089189 -403.081779 -403.080835 -403.121106  30.166 -1889.016698 -1902.142304 -1913.404208 -1752.796417
40359    gdb_40360              C1NC1C12CC(C1)CO2       3.73406    1.280890    1.192120   0.5443   78.52 -0.2325  0.0776  0.3101  1115.0749  0.173344 -403.097404 -403.089944 -403.089000 -403.129521  30.110 -1894.171685 -1907.265915 -1918.527819 -1758.076905
40360    gdb_40361              C1NC1C12CC(CC1)O2       3.66985    1.257490    1.191000   1.0829   78.26 -0.2405  0.0730  0.3135  1124.7752  0.173327 -403.101000 -403.093414 -403.092470 -403.133584  30.298 -1896.428207 -1909.443371 -1920.705275 -1760.626474
40361    gdb_40362              C1OC1C12CC(C1)CC2       3.60165    1.226590    1.159520   1.7290   81.82 -0.2611  0.0866  0.3477  1154.5005  0.184960 -387.060153 -387.052568 -387.051624 -387.092438  30.679 -2019.400518 -2033.305490 -2045.160390 -1877.033786
40362    gdb_40363              C1OC1C12CC(C1)CO2       3.78629    1.283000    1.198220   1.2973   74.70 -0.2412  0.0829  0.3241  1092.6074  0.160437 -422.978264 -422.970859 -422.969914 -423.010516  29.370 -1831.681201 -1843.921391 -1854.589672 -1702.408699
40363    gdb_40364              C1OC1C12CC(C1)OC2       3.71715    1.240620    1.177330   2.2626   74.54 -0.2404  0.0854  0.3257  1105.7427  0.160716 -422.975143 -422.967768 -422.966823 -423.007372  29.291 -1829.722745 -1841.981761 -1852.650041 -1700.435811
40364    gdb_40365              C1OC1C12CC(CC1)O2       3.72246    1.311980    1.206600   2.6335   74.43 -0.2473  0.0817  0.3290  1087.5333  0.160471 -422.982177 -422.974726 -422.973781 -423.014385  29.492 -1834.136643 -1846.347969 -1857.016249 -1704.836531
40365    gdb_40366              C1CC1C12CC1C1CC21       3.33202    1.286550    1.155210   0.2965   85.94 -0.1990  0.0847  0.2837  1164.7468  0.183210 -349.866316 -349.858490 -349.857546 -349.898623  32.218 -2034.441909 -2048.196279 -2060.051179 -1892.345006
40366    gdb_40367              C1CC1C12CC1C1CN21       3.29620    1.375190    1.219760   1.3355   82.97 -0.2130  0.0720  0.2850  1106.8766  0.171590 -365.909130 -365.901461 -365.900517 -365.941294  31.241 -1912.703908 -1925.667616 -1936.929520 -1776.894645
40367    gdb_40368              C1CC1C12CC1C1NC21       3.42928    1.286850    1.162820   1.5901   82.57 -0.2001  0.0784  0.2785  1139.8331  0.171715 -365.906312 -365.898633 -365.897689 -365.938554  31.392 -1910.935587 -1923.893021 -1935.154925 -1775.175270
40368    gdb_40369              C1CC1C12CC1C1OC21       3.48961    1.285880    1.165380   1.9295   78.47 -0.2190  0.0634  0.2824  1120.5714  0.159005 -385.791348 -385.783754 -385.782810 -385.823592  30.626 -1851.065581 -1863.187800 -1873.856708 -1722.044083
40369    gdb_40370              C1CC1C12CC1N1CC21       3.46278    1.284570    1.156550   1.6286   82.41 -0.2116  0.0701  0.2817  1144.1496  0.171557 -365.904476 -365.896767 -365.895823 -365.936834  31.256 -1909.783481 -1922.722089 -1933.983993 -1774.095955
40370    gdb_40371              C1CC1C12CN1C1CC21       3.82396    1.325200    1.193710   1.4417   81.68 -0.2173  0.0740  0.2913  1109.7145  0.171788 -365.909560 -365.901935 -365.900991 -365.941616  31.118 -1912.973737 -1925.965056 -1937.226960 -1777.096703
40371    gdb_40372              C1CC1C12NC1C1CC21       3.90177    1.251040    1.141150   1.8431   81.96 -0.2022  0.0789  0.2811  1146.0860  0.171907 -365.910754 -365.903098 -365.902154 -365.942910  31.268 -1913.722982 -1926.694848 -1937.956752 -1777.908700
40372    gdb_40373              C1CC1C12NC1C1NC21       3.54268    1.281980    1.159570   2.9299   79.44 -0.1947  0.0701  0.2648  1124.6716  0.159838 -381.938499 -381.930892 -381.929948 -381.970817  30.741 -1782.529048 -1794.642482 -1805.311390 -1653.193796
40373    gdb_40374              C1CC1C12NC1C1OC21       3.60353    1.283390    1.162980   3.4706   75.33 -0.2121  0.0565  0.2686  1104.5439  0.147180 -401.823459 -401.815943 -401.814999 -401.855801  29.939 -1722.611351 -1733.893336 -1743.969248 -1600.028723
40374    gdb_40375              C1CC1C12OC1C1CC21       4.05391    1.241120    1.142310   1.9259   78.20 -0.2263  0.0668  0.2931  1134.3032  0.159030 -385.796985 -385.789364 -385.788420 -385.829356  30.608 -1854.602850 -1866.708126 -1877.377034 -1725.661045
40375    gdb_40376              C1CC1C12OC1C1NC21       4.09541    1.244440    1.141990   3.3300   74.89 -0.2187  0.0591  0.2778  1113.9053  0.147168 -401.826322 -401.818783 -401.817839 -401.858711  29.940 -1724.407910 -1735.675461 -1745.751373 -1601.854774
40376    gdb_40377              C1CC1C12OC1C1OC21       3.69451    1.289140    1.173700   3.3423   71.42 -0.2399  0.0437  0.2837  1084.9462  0.134514 -421.709673 -421.702260 -421.701316 -421.741909  29.194 -1663.480551 -1673.938616 -1683.421532 -1547.568971
40377    gdb_40378            C1C2C1C1(CC21)N1CC1       3.79465    1.330310    1.194810   1.2618   82.27 -0.1918  0.0855  0.2773  1105.5644  0.171280 -365.900249 -365.892626 -365.891681 -365.932182  31.273 -1907.131000 -1920.123574 -1931.384851 -1771.176783
40378    gdb_40379              C1CN1C12CC1C1NC21       3.90093    1.328010    1.199960   2.2843   78.94 -0.1950  0.0781  0.2731  1082.1242  0.159715 -381.939970 -381.932477 -381.931533 -381.971866  30.502 -1783.452114 -1795.637084 -1806.305992 -1653.852053
40379    gdb_40380              C1CN1C12CC1C1OC21       3.95584    1.325110    1.200380   2.7074   74.84 -0.2082  0.0630  0.2712  1063.7567  0.147037 -401.824497 -401.817101 -401.816157 -401.856371  29.734 -1723.262706 -1734.619991 -1744.695903 -1600.386403
40380    gdb_40381              C1CN1C12CC1N1CC21       3.91283    1.340740    1.201340   1.0919   78.88 -0.2046  0.0714  0.2760  1081.4395  0.159745 -381.938414 -381.930949 -381.930004 -381.970253  30.246 -1782.475710 -1794.678250 -1805.346531 -1652.839881
40381    gdb_40382              C1NC1C12CN1C1CC21       3.80164    1.341850    1.199220   2.1769   78.49 -0.2181  0.0666  0.2847  1087.6531  0.160478 -381.947809 -381.940294 -381.939350 -381.979891  30.208 -1788.371157 -1800.542322 -1811.211230 -1658.887812
40382    gdb_40383              C1NC1C12NC1C1CC21       4.30651    1.200190    1.122560   2.8275   79.16 -0.1968  0.0702  0.2671  1140.7785  0.160928 -381.952419 -381.944954 -381.944010 -381.984378  30.194 -1791.263974 -1803.466514 -1814.135422 -1661.703445
40383    gdb_40384              C1NC1C12NC1C1NC21       4.38731    1.199210    1.119750   4.0486   76.04 -0.1940  0.0679  0.2618  1122.4660  0.149034 -397.981524 -397.974144 -397.973199 -398.013455  29.548 -1660.923452 -1672.290150 -1682.365434 -1537.722727
40384    gdb_40385              C1NC1C12NC1C1OC21       4.45121    1.201120    1.121510   4.3526   71.90 -0.2115  0.0564  0.2679  1101.6793  0.136401 -417.866350 -417.859075 -417.858131 -417.898252  28.738 -1600.921669 -1611.465702 -1620.948618 -1484.440310
40385    gdb_40386              C1NC1C12OC1C1CC21       3.65377    1.282580    1.169130   2.4757   75.28 -0.2248  0.0620  0.2868  1104.9828  0.147848 -401.835952 -401.828493 -401.827549 -401.868179  29.670 -1730.450821 -1741.768574 -1751.844486 -1607.796030
40386    gdb_40387              C1NC1C12OC1C1NC21       4.08138    1.258650    1.145950   2.5477   71.56 -0.2192  0.0539  0.2731  1090.6914  0.136033 -417.864758 -417.857351 -417.856407 -417.897206  28.944 -1599.922674 -1610.383877 -1619.866793 -1483.783936
40387    gdb_40388              C1NC1C12OC1C1OC21       3.76240    1.291300    1.175080   4.1738   68.00 -0.2437  0.0421  0.2858  1063.7800  0.123319 -437.748586 -437.741314 -437.740370 -437.780780  28.190 -1539.294637 -1548.952001 -1557.841921 -1429.734076
40388    gdb_40389              C1OC1C12CC1C1CC21       4.22514    1.178770    1.102470   1.6683   78.81 -0.2088  0.0720  0.2808  1152.5515  0.159359 -385.790611 -385.783026 -385.782082 -385.822833  30.357 -1850.603107 -1862.730974 -1873.399882 -1721.567804
40389    gdb_40390              C1OC1C12CC1C1CN21       4.16654    1.231750    1.141620   1.2992   75.44 -0.2222  0.0566  0.2788  1107.3805  0.147652 -401.830355 -401.822904 -401.821959 -401.862514  29.463 -1726.938653 -1738.261426 -1748.336710 -1604.241191
40390    gdb_40391              C1OC1C12CC1C1NC21       4.32566    1.182840    1.109390   2.4860   75.51 -0.2092  0.0669  0.2762  1126.7625  0.147890 -401.830130 -401.822698 -401.821753 -401.862270  29.523 -1726.797464 -1738.132159 -1748.207444 -1604.088079
40391    gdb_40392              C1OC1C12CC1C1OC21       4.38306    1.184160    1.110710   1.5804   71.43 -0.2311  0.0538  0.2849  1106.2519  0.135186 -421.714736 -421.707401 -421.706456 -421.746857  28.753 -1666.657629 -1677.164640 -1686.646928 -1550.673885
40392    gdb_40393              C1OC1C12CC1N1CC21       4.40345    1.175970    1.104270   2.2551   75.31 -0.2222  0.0598  0.2820  1131.3273  0.147757 -401.828371 -401.820937 -401.819993 -401.860482  29.378 -1725.693676 -1737.027116 -1747.103028 -1602.966093
40393    gdb_40394              C1OC1C12CN1C1CC21       3.83863    1.350700    1.208890   2.0165   74.62 -0.2263  0.0642  0.2905  1063.8039  0.147691 -401.829417 -401.822005 -401.821060 -401.861444  29.409 -1726.350050 -1737.697295 -1747.772580 -1603.569757
40394    gdb_40395              C1OC1C12NC1C1CC21       3.98846    1.259200    1.147740   1.4130   75.04 -0.2127  0.0679  0.2806  1103.4133  0.147795 -401.830044 -401.822582 -401.821638 -401.862291  29.555 -1726.743498 -1738.059368 -1748.135280 -1604.101257
40395    gdb_40396              C1OC1C12NC1C1NC21       4.48677    1.199500    1.125640   3.0085   72.15 -0.2030  0.0584  0.2614  1099.5029  0.136231 -417.862190 -417.854906 -417.853962 -417.894091  28.769 -1598.311231 -1608.849617 -1618.332533 -1481.829246
40396    gdb_40397              C1OC1C12NC1C1OC21       4.55119    1.201160    1.127160   2.8275   68.08 -0.2221  0.0462  0.2682  1078.9296  0.123596 -437.746688 -437.739510 -437.738566 -437.778554  27.959 -1538.103625 -1547.819974 -1556.709894 -1428.337241
40397    gdb_40398              C1OC1C12OC1C1CC21       3.70161    1.290030    1.171280   3.0949   71.59 -0.2337  0.0491  0.2828  1082.3823  0.135063 -421.716988 -421.709641 -421.708697 -421.749140  28.861 -1668.070779 -1678.570260 -1688.053176 -1552.106488
40398    gdb_40399              C1OC1C12OC1C1NC21       4.12685    1.262010    1.151110   1.8204   67.78 -0.2265  0.0484  0.2749  1068.7271  0.123181 -437.744817 -437.737500 -437.736556 -437.777273  28.172 -1536.929556 -1546.558681 -1555.448601 -1427.533402
40399    gdb_40400              C1OC1C12OC1C1OC21       4.76864    1.190610    1.144720   2.5235   64.40 -0.2520  0.0264  0.2785  1062.5011  0.110603 -457.628954 -457.621810 -457.620866 -457.661017  27.309 -1476.495419 -1485.344551 -1493.641475 -1373.590218
40400    gdb_40401               C1CC1C12CC1C=CC2       3.33596    1.274000    1.137080   0.1972   86.94 -0.2220  0.0244  0.2463  1171.0779  0.184181 -349.937915 -349.930070 -349.929126 -349.970287  31.959 -2079.370926 -2093.113373 -2104.968273 -1937.314811
40401    gdb_40402               C1CC1C12CC1N=CO2       3.58665    1.359780    1.201390   1.7399   75.35 -0.2419  0.0162  0.2581  1075.2346  0.149019 -401.929825 -401.922411 -401.921466 -401.962001  29.207 -1789.356974 -1800.702964 -1810.778248 -1666.670179
40402    gdb_40403               C1CC1C12CC=CC1N2       4.02137    1.233490    1.086800   1.5498   83.44 -0.2244  0.0080  0.2324  1166.9748  0.173004 -365.985092 -365.977395 -365.976451 -366.017354  31.006 -1960.370746 -1973.316885 -1984.578789 -1824.622980
40403    gdb_40404               C1CC1C12CC=CC1O2       4.14399    1.248750    1.099180   1.7345   79.58 -0.2404  0.0030  0.2434  1143.8426  0.159963 -385.867342 -385.859691 -385.858747 -385.899577  30.470 -1898.752500 -1910.838951 -1921.507859 -1769.725355
40404    gdb_40405               C1CN1C12CC1C=CC2       3.37562    1.373420    1.236840   0.9595   83.42 -0.2099  0.0221  0.2320  1091.8898  0.172155 -365.972117 -365.964455 -365.963511 -366.004123  31.105 -1952.228817 -1965.196918 -1976.458822 -1816.320408
40405    gdb_40406               C1NC1C12CC1N=CO2       4.20702    1.273950    1.131260   2.6033   71.89 -0.2420  0.0177  0.2597  1082.9295  0.137940 -417.970872 -417.963624 -417.962680 -418.002884  28.189 -1666.510164 -1677.071141 -1686.554057 -1550.097832
40406    gdb_40407               C1NC1C12CC=CC1N2       3.54224    1.285870    1.139970   0.3316   79.82 -0.2238  0.0111  0.2349  1126.4245  0.161787 -382.024106 -382.016549 -382.015604 -382.056268  30.112 -1836.248211 -1848.393020 -1859.061301 -1706.815067
40407    gdb_40408               C1NC1C12CC=CC1O2       3.66532    1.281670    1.136100   1.4729   76.05 -0.2404  0.0057  0.2460  1113.2893  0.148775 -401.905762 -401.898251 -401.897307 -401.937962  29.557 -1774.257225 -1785.542347 -1795.618259 -1651.585490
40408    gdb_40409               C1OC1C12CC1C=CC2       4.01243    1.231920    1.093360   1.6360   80.03 -0.2283  0.0186  0.2469  1141.3613  0.160333 -385.863777 -385.856195 -385.855251 -385.895931  30.109 -1896.515431 -1908.645180 -1919.314088 -1767.437457
40409    gdb_40410               C1OC1C12CC1N=CO2       4.27335    1.281390    1.141910   2.0839   68.20 -0.2500  0.0102  0.2602  1057.6307  0.125062 -437.851045 -437.843884 -437.842940 -437.883063  27.426 -1603.588582 -1613.315599 -1622.205519 -1493.917579
40410    gdb_40411               C1OC1C12CC=CC1N2       3.56102    1.301070    1.149040   1.6977   76.00 -0.2324  0.0046  0.2370  1100.7930  0.148973 -401.906049 -401.898592 -401.897648 -401.938154  29.333 -1774.437320 -1785.756327 -1795.832239 -1651.705972
40411    gdb_40412               C1OC1C12CC=CC1O2       3.68236    1.296030    1.145250   0.5516   72.26 -0.2487 -0.0011  0.2475  1087.7616  0.135948 -421.787025 -421.779609 -421.778665 -421.819188  28.775 -1712.019627 -1722.475809 -1731.958725 -1596.062239
40412    gdb_40413               C1CC1C12CC1CC=C2       3.33348    1.269840    1.130230   0.2314   87.78 -0.2200  0.0219  0.2419  1181.4659  0.184085 -349.938972 -349.931074 -349.930130 -349.971430  32.037 -2080.034203 -2093.743392 -2105.598292 -1938.032054
40413    gdb_40414               C1CC1C12CC1OC=N2       3.61298    1.327450    1.178070   1.2930   75.51 -0.2405  0.0141  0.2547  1088.8995  0.149051 -401.929300 -401.921919 -401.920974 -401.961362  29.197 -1789.027531 -1800.394230 -1810.469514 -1666.269201
40414    gdb_40415               C1CC1C12NC1CC=C2       3.49780    1.268690    1.120970   1.5775   84.31 -0.2212  0.0167  0.2379  1164.6786  0.172716 -365.979754 -365.972016 -365.971072 -366.012027  31.212 -1957.021103 -1969.941514 -1981.203418 -1821.280239
40415    gdb_40416               C1CC1C12OC1CC=C2       3.60642    1.266430    1.122540   1.8058   80.30 -0.2416  0.0038  0.2454  1149.5105  0.159855 -385.865607 -385.857934 -385.856990 -385.897890  30.581 -1897.663772 -1909.736418 -1920.405326 -1768.666747
40416    gdb_40417               C1CN1C12CC1CC=C2       3.41461    1.336880    1.183360   0.9775   84.88 -0.2237  0.0171  0.2408  1124.6033  0.172169 -365.972820 -365.965118 -365.964174 -366.004919  31.138 -1952.669956 -1965.612957 -1976.874861 -1816.819905
40417    gdb_40418               C1NC1C12CC1OC=N2       4.22997    1.257180    1.123810   1.2335   71.68 -0.2429  0.0164  0.2593  1088.4094  0.137962 -417.970392 -417.963161 -417.962217 -418.002386  28.187 -1666.208960 -1676.780604 -1686.263520 -1549.785333
40418    gdb_40419               C1NC1C12CN1CC=C2       3.44845    1.322250    1.172440   0.2751   80.65 -0.2158  0.0143  0.2300  1114.2350  0.161242 -382.017691 -382.010114 -382.009170 -382.049896  30.091 -1832.222741 -1844.355000 -1855.023908 -1702.816580
40419    gdb_40420               C1NC1C12NC1CC=C2       4.09828    1.236360    1.089200   2.6551   80.63 -0.2206  0.0182  0.2388  1149.6335  0.161912 -382.023868 -382.016339 -382.015395 -382.055909  30.030 -1836.098864 -1848.261244 -1858.930152 -1706.589792
40420    gdb_40421               C1NC1C12OC1CC=C2       3.62726    1.277610    1.133470   2.3889   76.82 -0.2410  0.0048  0.2458  1122.4275  0.148700 -401.906235 -401.898715 -401.897771 -401.938426  29.569 -1774.554036 -1785.833511 -1795.909423 -1651.876654
40421    gdb_40422               C1OC1C12CC1CC=C2       3.99830    1.219380    1.086840   1.5177   80.49 -0.2293  0.0167  0.2460  1153.5440  0.160332 -385.863776 -385.856158 -385.855214 -385.896008  30.154 -1896.514803 -1908.621962 -1919.290870 -1767.485775
40422    gdb_40423               C1OC1C12CC1OC=N2       4.29829    1.265400    1.132470   0.4736   67.93 -0.2499  0.0088  0.2587  1063.4514  0.125125 -437.851279 -437.844145 -437.843201 -437.883225  27.410 -1603.735419 -1613.479379 -1622.369299 -1494.019235
40423    gdb_40424               C1OC1C12CN1CC=C2       3.49528    1.327810    1.171610   1.5109   76.82 -0.2249  0.0065  0.2314  1092.8501  0.148416 -401.899280 -401.891789 -401.890845 -401.931509  29.317 -1770.189711 -1781.487383 -1791.563295 -1647.536175
40424    gdb_40425               C1OC1C12NC1CC=C2       4.16169    1.242010    1.097330   1.5594   76.75 -0.2307  0.0107  0.2414  1125.1240  0.149085 -401.904690 -401.897258 -401.896314 -401.936654  29.274 -1773.584535 -1784.919230 -1794.995142 -1650.764708
40425    gdb_40426               C1OC1C12OC1CC=C2       4.22758    1.248870    1.126880   2.0791   72.90 -0.2493 -0.0024  0.2470  1100.3395  0.135968 -421.787239 -421.779848 -421.778904 -421.819303  28.700 -1712.153914 -1722.625784 -1732.108700 -1596.134402
40426    gdb_40427                C1CC1C12CC1CCC2       3.23783    1.192480    1.089330   0.1276   89.07 -0.2360  0.0903  0.3264  1249.4006  0.208309 -351.147493 -351.139253 -351.138309 -351.180420  33.441 -2210.540387 -2225.812074 -2238.852966 -2055.461578
40427    gdb_40428                C1CC1C12CC1CCO2       3.27844    1.295180    1.161840   1.2989   82.32 -0.2203  0.0855  0.3058  1164.3873  0.184067 -387.068110 -387.060089 -387.059145 -387.100726  31.994 -2024.393607 -2038.024985 -2049.879885 -1882.234581
40428    gdb_40429                C1CC1C12CC1COC2       3.34339    1.217020    1.110690   1.6206   82.10 -0.2427  0.0876  0.3303  1192.9337  0.184334 -387.066469 -387.058457 -387.057513 -387.099310  31.758 -2023.363865 -2037.000891 -2048.855791 -1881.346028
40429    gdb_40430                C1CC1C12CC1OCC2       3.39326    1.196990    1.092940   1.4048   81.59 -0.2211  0.0890  0.3101  1204.3245  0.184046 -387.062040 -387.053958 -387.053014 -387.095032  32.030 -2020.584628 -2034.177728 -2046.032628 -1878.661545
40430    gdb_40431                C1CC1C12CC1OCO2       3.44046    1.302020    1.167480   0.9788   74.91 -0.2232  0.0834  0.3066  1119.4389  0.159757 -422.985060 -422.977214 -422.976269 -423.017669  30.567 -1835.945752 -1847.909211 -1858.577492 -1706.897271
40431    gdb_40432                C1CC1C12CCCC1O2       3.90773    1.200990    1.063950   1.7155   81.80 -0.2487  0.0897  0.3384  1211.4809  0.184150 -387.082180 -387.074166 -387.073222 -387.114747  31.901 -2033.222659 -2046.858429 -2058.713329 -1891.032884
40432    gdb_40433                C1CC1C12COCC1N2       3.99415    1.188830    1.062180   1.1585   78.43 -0.2449  0.0885  0.3334  1186.4312  0.173248 -403.114979 -403.107187 -403.106243 -403.147425  30.689 -1905.200155 -1918.086053 -1929.347957 -1769.311826
40433    gdb_40434                C1CC1C12COCC1O2       4.08543    1.204880    1.069600   2.3381   74.98 -0.2524  0.0839  0.3363  1165.8232  0.159988 -422.995890 -422.988060 -422.987116 -423.028460  30.248 -1842.741674 -1854.715174 -1865.384082 -1713.668721
40434    gdb_40435                C1CN1C12CC1CCC2       3.29751    1.284570    1.178890   1.1051   85.33 -0.2129  0.0854  0.2983  1167.0032  0.196435 -367.181595 -367.173609 -367.172665 -367.213890  32.479 -2083.335528 -2097.877421 -2110.325317 -1934.237507
40435    gdb_40436                C1CN1C12CC1COC2       3.44980    1.299190    1.193000   2.1852   78.33 -0.2232  0.0819  0.3051  1115.4663  0.172341 -403.100135 -403.092346 -403.091402 -403.132389  30.862 -1895.885412 -1908.773191 -1920.035095 -1759.876601
40436    gdb_40437                C1CN1C12CC1OCC2       3.40681    1.306180    1.197140   0.6980   77.89 -0.2083  0.0883  0.2966  1116.6854  0.172076 -403.095393 -403.087538 -403.086593 -403.127773  31.128 -1892.909764 -1905.756128 -1917.017405 -1756.980019
40437    gdb_40438                C1NC1C12CC1CCO2       3.82700    1.220230    1.088440   0.9997   78.65 -0.2226  0.0787  0.3014  1175.6122  0.172978 -403.108691 -403.100829 -403.099885 -403.141209  30.977 -1901.254379 -1914.096350 -1925.358254 -1765.411230
40438    gdb_40439                C1NC1C12CC1OCO2       4.02984    1.223790    1.097310   1.4880   71.21 -0.2235  0.0729  0.2965  1129.0313  0.148715 -439.026106 -439.018447 -439.017503 -439.058515  29.533 -1713.098315 -1724.289938 -1734.365850 -1590.301706
40439    gdb_40440                C1NC1C12CCCC1N2       3.38341    1.212060    1.100670   0.2943   81.97 -0.2311  0.0768  0.3079  1199.6963  0.185837 -383.234697 -383.226717 -383.225773 -383.267421  31.619 -1968.053339 -1981.709818 -1993.564718 -1825.601894
40440    gdb_40441                C1NC1C12CCCC1O2       3.54313    1.205600    1.095040   1.3664   78.47 -0.2470  0.0733  0.3203  1186.7599  0.172842 -403.120342 -403.112392 -403.111448 -403.153167  31.056 -1908.565486 -1921.352237 -1932.614141 -1772.914983
40441    gdb_40442                C1NC1C12COCC1N2       3.53813    1.230600    1.117900   1.5223   74.98 -0.2382  0.0719  0.3101  1145.9764  0.161960 -419.152934 -419.145205 -419.144261 -419.185645  29.855 -1780.413088 -1792.449338 -1803.118246 -1651.068423
40442    gdb_40443                C1NC1C12COCC1O2       3.64207    1.229150    1.107450   2.9456   71.67 -0.2465  0.0649  0.3115  1136.2426  0.148726 -439.033297 -439.025545 -439.024601 -439.066102  29.392 -1717.610732 -1728.743997 -1738.819909 -1595.062617
40443    gdb_40444                C1OC1C12CC1CCC2       3.81017    1.171760    1.051230   1.7376   81.99 -0.2527  0.0905  0.3432  1215.0615  0.184367 -387.073759 -387.065786 -387.064842 -387.106326  31.629 -2027.938406 -2041.599904 -2053.454804 -1885.748631
40444    gdb_40445                C1OC1C12CC1CCO2       3.88238    1.226850    1.096930   1.2319   74.85 -0.2309  0.0872  0.3181  1150.1917  0.160054 -422.989951 -422.982153 -422.981208 -423.022483  30.256 -1839.014898 -1851.008478 -1861.676758 -1709.918099
40445    gdb_40446                C1OC1C12CC1COC2       3.99525    1.179350    1.063680   0.9629   75.06 -0.2524  0.0886  0.3410  1163.5903  0.160341 -422.992107 -422.984348 -422.983404 -423.024623  29.961 -1840.367808 -1852.385860 -1863.054768 -1711.260969
40446    gdb_40447                C1OC1C12CC1OCC2       3.99299    1.178910    1.062850   2.5620   74.64 -0.2287  0.0884  0.3171  1166.0822  0.160176 -422.988280 -422.980508 -422.979564 -423.020775  30.173 -1837.966331 -1849.976226 -1860.645134 -1708.846314
40447    gdb_40448                C1OC1C12CC1OCO2       4.08991    1.231000    1.107110   1.2744   67.53 -0.2322  0.0777  0.3099  1103.3685  0.135802 -458.906817 -458.899225 -458.898280 -458.939256  28.800 -1650.514332 -1660.859446 -1670.341734 -1534.474113
40448    gdb_40449                C1OC1C12CCCC1N2       3.40192    1.225300    1.108690   1.8271   78.22 -0.2441  0.0723  0.3164  1173.5025  0.173110 -403.116779 -403.108927 -403.107983 -403.149335  30.807 -1906.329671 -1919.177918 -1930.439822 -1770.510368
40449    gdb_40450                C1OC1C12CCCC1O2       3.55502    1.217970    1.103580   0.5720   74.74 -0.2578  0.0776  0.3355  1160.6447  0.160065 -423.001728 -422.993894 -422.992950 -423.034429  30.251 -1846.405072 -1858.376061 -1869.044969 -1717.414322
40450    gdb_40451                C1OC1C12CN1CCC2       3.26377    1.311290    1.200290   2.1211   77.90 -0.2322  0.0833  0.3155  1122.7727  0.172628 -403.110279 -403.102421 -403.101476 -403.142854  30.776 -1902.250863 -1915.095345 -1926.356621 -1766.443483
40451    gdb_40452                C1OC1C12COCC1N2       3.54754    1.245470    1.128170   0.4871   71.27 -0.2507  0.0790  0.3297  1119.1698  0.149200 -439.034415 -439.026817 -439.025873 -439.066895  29.052 -1718.312287 -1729.542188 -1739.618100 -1595.560232
40452    gdb_40453                C1OC1C12COCC1O2       4.18744    1.212200    1.066440   3.2768   67.94 -0.2587  0.0710  0.3297  1124.7862  0.135955 -458.914111 -458.906515 -458.905571 -458.946643  28.494 -1655.091383 -1665.433986 -1674.916902 -1539.109522
40453    gdb_40454            C1CC1C12CC3C(C1)C23       3.82653    1.274750    1.196410   0.3059   85.58 -0.2417  0.0908  0.3325  1130.7455  0.184168 -349.890503 -349.882988 -349.882044 -349.922664  30.983 -2049.619469 -2063.568994 -2075.423894 -1907.430950
40454    gdb_40455            C1CC1C12CC3C(C1)N23       3.86510    1.310990    1.226950   1.6218   81.95 -0.2365  0.0804  0.3169  1095.8558  0.172832 -365.942590 -365.935210 -365.934265 -365.974593  29.992 -1933.700359 -1946.845417 -1958.106694 -1797.790067
40455    gdb_40456            C1CC1C12CC3C(O1)C23       4.00010    1.350250    1.264260   1.5040   78.50 -0.2294  0.0782  0.3075  1060.1749  0.159962 -385.809234 -385.801994 -385.801050 -385.840974  29.561 -1862.289207 -1874.633564 -1885.302472 -1732.951445
40456    gdb_40457              C1CC1C12CC3C1N3C2       3.94219    1.275010    1.193870   1.9731   81.63 -0.2311  0.0801  0.3111  1111.7783  0.172699 -365.928607 -365.921250 -365.920306 -365.960558  29.985 -1924.925901 -1938.085392 -1949.347296 -1788.982978
40457    gdb_40458            C1CN1C12CC3C(C1)C23       3.87538    1.352030    1.260320   0.9628   82.50 -0.2219  0.0879  0.3098  1072.4009  0.172314 -365.924918 -365.917606 -365.916662 -365.956742  30.072 -1922.611020 -1935.798749 -1947.060653 -1786.588404
40458    gdb_40459              C1CN1C12CC3C1N3C2       3.99420    1.352110    1.256250   1.6201   78.61 -0.2191  0.0757  0.2948  1054.0262  0.160743 -381.962708 -381.955506 -381.954561 -381.994551  29.113 -1797.720414 -1810.087989 -1820.756269 -1668.087094
40459    gdb_40460            C1NC1C12CC3C(O1)C23       4.04327    1.322280    1.242290   1.2761   74.78 -0.2274  0.0725  0.2999  1052.4475  0.148772 -401.846903 -401.839767 -401.838823 -401.878745  28.619 -1737.322672 -1748.843110 -1758.919022 -1614.426290
40460    gdb_40461            C1OC1C12CC3C(C1)C23       3.94767    1.295320    1.213190   1.5195   78.44 -0.2499  0.0809  0.3308  1079.8649  0.160324 -385.813241 -385.806005 -385.805061 -385.845073  29.167 -1864.803636 -1877.150503 -1887.819411 -1735.523604
40461    gdb_40462            C1OC1C12CC3C(C1)N23       3.68470    1.401930    1.307680   2.3939   74.56 -0.2468  0.0771  0.3239  1020.3735  0.148894 -401.864227 -401.857099 -401.856155 -401.896051  28.163 -1748.193638 -1759.719096 -1769.795008 -1625.285961
40462    gdb_40463            C1OC1C12CC3C(O1)C23       4.08846    1.330900    1.249950   0.7158   70.92 -0.2353  0.0597  0.2950  1028.9480  0.135861 -421.727279 -421.720206 -421.719262 -421.759242  27.863 -1674.528474 -1685.199892 -1694.682808 -1558.445584
40463    gdb_40464              C1OC1C12CC3C1N3C2       4.10047    1.281910    1.208140   1.5620   74.48 -0.2390  0.0701  0.3091  1063.7048  0.148696 -401.850700 -401.843573 -401.842629 -401.882551  28.227 -1739.705324 -1751.231409 -1761.307321 -1616.814589
40464    gdb_40465              C1CC1C12CC3C1CC23       3.52610    1.316420    1.191090   0.1824   87.13 -0.2542  0.0935  0.3478  1135.8941  0.183856 -349.866845 -349.859335 -349.858391 -349.898980  30.710 -2034.773861 -2048.726524 -2060.581424 -1892.569027
40465    gdb_40466              C1CC1C12CC3C1CN23       3.61852    1.348000    1.224050   1.6589   83.59 -0.2239  0.0883  0.3122  1099.3949  0.172071 -365.899890 -365.892448 -365.891504 -365.932154  30.015 -1906.905725 -1920.011878 -1931.273782 -1771.159213
40466    gdb_40467              C1CC1C12CC3C1OC23       3.61758    1.309920    1.179300   1.8342   79.21 -0.2289  0.0745  0.3033  1105.9179  0.159531 -385.780065 -385.772712 -385.771768 -385.812151  29.508 -1843.985397 -1856.258846 -1866.927754 -1714.864753
40467    gdb_40468              C1CC1C12CN3C1CC23       3.66996    1.297340    1.183490   1.9996   83.13 -0.2269  0.0876  0.3145  1123.1942  0.172102 -365.898341 -365.890895 -365.889951 -365.930535  30.001 -1905.933713 -1919.037356 -1930.299260 -1770.143276
40468    gdb_40469              C1CC1C12NC3C1NC23       3.69414    1.332300    1.210340   1.2473   79.79 -0.2227  0.0630  0.2857  1088.9238  0.161089 -381.936699 -381.929429 -381.928485 -381.968719  29.267 -1781.399532 -1793.724436 -1804.393344 -1651.877282
40469    gdb_40470              C1CC1C12NC3C1OC23       3.75509    1.318410    1.198260   1.4900   75.69 -0.2359  0.0544  0.2903  1078.3632  0.148032 -401.813725 -401.806502 -401.805558 -401.845745  28.796 -1716.503179 -1727.969023 -1738.044935 -1593.718493
40470    gdb_40471              C1CC1C12OC3C1CC23       3.77096    1.342760    1.235830   1.5907   79.62 -0.2288  0.0796  0.3084  1081.3126  0.159583 -385.784298 -385.776982 -385.776038 -385.816283  29.494 -1846.641643 -1858.938309 -1869.607217 -1717.457620
40471    gdb_40472              C1CC1C12OC3C1NC23       3.81967    1.342330    1.230570   0.9447   76.10 -0.2352  0.0575  0.2927  1064.4616  0.147980 -401.816250 -401.809033 -401.808089 -401.848196  28.826 -1718.087639 -1729.557249 -1739.633161 -1595.256517
40472    gdb_40473              C1CC1C12OC3C1OC23       3.89360    1.326510    1.217470   0.6053   72.15 -0.2428  0.0498  0.2926  1054.1871  0.134874 -421.692467 -421.685299 -421.684355 -421.724416  28.344 -1652.683631 -1663.295436 -1672.778352 -1536.591956
40473    gdb_40474              C1CN1C12CC3C1CC23       3.53228    1.410920    1.266990   1.0989   84.05 -0.2299  0.0892  0.3191  1072.4808  0.172104 -365.903375 -365.896062 -365.895118 -365.935232  29.751 -1909.092594 -1922.279695 -1933.541599 -1773.090685
40474    gdb_40475              C1CN1C12CC3C1OC23       3.65837    1.393810    1.250040   2.9756   76.15 -0.2257  0.0717  0.2974  1045.4881  0.147603 -401.813191 -401.806019 -401.805075 -401.845098  28.599 -1716.168089 -1727.665936 -1737.741848 -1593.312494
40475    gdb_40476              C1CN1C12CN3C1CC23       3.67176    1.390280    1.259110   1.8937   80.21 -0.2296  0.0827  0.3123  1059.5883  0.160323 -381.936090 -381.928827 -381.927882 -381.968026  29.050 -1781.017379 -1793.346676 -1804.014956 -1651.442418
40476    gdb_40477              C1NC1C12NC3C1NC23       3.77614    1.341810    1.216390   0.8623   76.31 -0.2225  0.0634  0.2860  1063.4031  0.150025 -397.976567 -397.969458 -397.968514 -398.008395  28.263 -1657.812890 -1669.349643 -1679.425555 -1534.547532
40477    gdb_40478              C1NC1C12NC3C1OC23       3.84198    1.327320    1.204100   1.2514   72.22 -0.2318  0.0557  0.2874  1052.7956  0.136931 -417.853343 -417.846278 -417.845334 -417.885186  27.803 -1592.759659 -1603.435470 -1612.918386 -1476.241278
40478    gdb_40479              N1CC1C12OC3C1CC23       3.85548    1.356710    1.245610   2.3141   75.86 -0.2398  0.0686  0.3084  1051.1064  0.148669 -401.824210 -401.817083 -401.816139 -401.856012  28.388 -1723.082611 -1734.608696 -1744.684608 -1600.161128
40479    gdb_40480              C1NC1C12OC3C1NC23       3.84630    1.350990    1.223010   1.7160   72.61 -0.2333  0.0541  0.2874  1046.2058  0.136719 -417.852464 -417.845356 -417.844412 -417.884508  27.874 -1592.208079 -1602.856906 -1612.339822 -1475.815827
40480    gdb_40481              C1NC1C12OC3C1OC23       3.92023    1.335110    1.210320   1.6513   68.66 -0.2392  0.0463  0.2855  1035.8883  0.123580 -437.728400 -437.721339 -437.720395 -437.760454  27.403 -1526.627741 -1536.417508 -1545.307428 -1416.979328
40481    gdb_40482              C1OC1C12CC3C1CC23       3.32893    1.497640    1.257290   1.6146   79.57 -0.2611  0.0870  0.3481  1043.0069  0.160167 -385.787815 -385.780603 -385.779659 -385.819736  28.825 -1848.848592 -1861.210519 -1871.879427 -1719.624409
40482    gdb_40483              C1OC1C12CC3C1CN23       3.42662    1.548850    1.314380   1.9896   75.95 -0.2321  0.0826  0.3147   999.0482  0.148419 -401.820689 -401.813597 -401.812653 -401.852424  28.121 -1720.873151 -1732.421200 -1742.497112 -1597.909625
40483    gdb_40484              C1OC1C12CC3C1OC23       3.73363    1.324610    1.184090   2.1036   72.01 -0.2364  0.0711  0.3075  1060.1223  0.135588 -421.700475 -421.693355 -421.692411 -421.732492  27.741 -1657.708723 -1668.350648 -1677.833564 -1541.659719
40484    gdb_40485              C1OC1C12CN3C1CC23       3.45566    1.475800    1.252550   1.9024   75.56 -0.2304  0.0790  0.3094  1028.0744  0.148314 -401.818785 -401.811626 -401.810682 -401.850774  28.160 -1719.678374 -1731.184379 -1741.260291 -1596.874236
40485    gdb_40486              C1OC1C12NC3C1NC23       3.82809    1.349630    1.219650   1.6578   72.47 -0.2298  0.0591  0.2889  1041.1353  0.137240 -417.857430 -417.850427 -417.849482 -417.889198  27.472 -1595.324288 -1606.039004 -1615.521293 -1478.758844
40486    gdb_40487              C1OC1C12NC3C1OC23       3.89524    1.334550    1.206840   0.7167   68.38 -0.2418  0.0502  0.2920  1030.7439  0.124140 -437.733885 -437.726924 -437.725980 -437.765669  27.011 -1530.069627 -1539.922146 -1548.812066 -1420.251787
40487    gdb_40488              O1CC1C12OC3C1CC23       3.83888    1.362490    1.231720   2.5298   72.32 -0.2366  0.0694  0.3061  1040.2398  0.135573 -421.701881 -421.694788 -421.693844 -421.733863  27.730 -1658.591001 -1669.249869 -1678.732785 -1542.520033
40488    gdb_40489              O1CC1C12OC3C1NC23       3.89695    1.361330    1.228450   2.4255   68.77 -0.2418  0.0494  0.2912  1022.8524  0.123977 -437.733517 -437.726532 -437.725588 -437.765414  27.058 -1529.838704 -1539.676163 -1548.566083 -1420.091773
40489    gdb_40490              C1OC1C12OC3C1OC23       3.97220    1.344980    1.215220   1.6452   64.82 -0.2495  0.0409  0.2903  1012.7161  0.110830 -457.609135 -457.602195 -457.601250 -457.641053  26.585 -1464.058818 -1473.035962 -1481.332258 -1361.062628
40490    gdb_40491              C1CC1C12CC3CC1C23       3.89744    1.234560    1.161250   0.2965   86.06 -0.2310  0.0980  0.3290  1158.7279  0.184375 -349.890087 -349.882574 -349.881630 -349.922272  30.842 -2049.358425 -2063.309205 -2075.164105 -1907.184966
40491    gdb_40492              C1CC1C12CC3CC1N23       4.25415    1.207970    1.152070   1.6389   82.49 -0.2321  0.0869  0.3189  1148.2916  0.172853 -365.941676 -365.934233 -365.933289 -365.973959  29.942 -1933.126816 -1946.232341 -1957.494245 -1797.392226
40492    gdb_40493              C1CC1C12CC3CN1C23       3.94434    1.294200    1.216690   1.5505   82.57 -0.2303  0.0909  0.3212  1107.7912  0.172834 -365.932170 -365.924837 -365.923892 -365.964068  29.849 -1927.161715 -1940.336267 -1951.597543 -1791.185535
40493    gdb_40494              C1CC1C12CC3OC1C23       3.99903    1.246600    1.175580   1.8958   78.37 -0.2258  0.0826  0.3084  1112.9169  0.160068 -385.803189 -385.795888 -385.794944 -385.835253  29.481 -1858.495915 -1870.801994 -1881.470902 -1729.361466
40494    gdb_40495              C1CC1C12CN3CC1C23       4.07036    1.229410    1.159610   1.8438   82.08 -0.2191  0.0880  0.3070  1138.8782  0.172788 -365.917088 -365.909707 -365.908763 -365.949193  29.938 -1917.697624 -1930.842055 -1942.103959 -1781.851339
40495    gdb_40496              C1CC1C12OC3CC1C23       4.23907    1.255950    1.215140   1.5374   79.26 -0.2213  0.0809  0.3022  1101.0855  0.160017 -385.807894 -385.800589 -385.799645 -385.839900  29.487 -1861.448345 -1873.751914 -1884.420822 -1732.277500
40496    gdb_40497              C1CN1C12CC3CC1C23       3.97860    1.302320    1.226360   1.0266   82.98 -0.2150  0.0955  0.3106  1098.0355  0.172312 -365.921363 -365.914009 -365.913064 -365.953316  30.045 -1920.380225 -1933.541599 -1944.802876 -1784.438558
40497    gdb_40498              C1CN1C12CC3OC1C23       4.29432    1.257330    1.209960   2.0492   75.54 -0.2182  0.0799  0.2981  1073.5079  0.148090 -401.836287 -401.829148 -401.828204 -401.868113  28.619 -1730.661037 -1742.179592 -1752.255504 -1607.754614
40498    gdb_40499              C1CN1C12CN3CC1C23       4.14993    1.298370    1.226350   2.4432   79.17 -0.2117  0.0815  0.2933  1077.7497  0.160689 -381.947990 -381.940761 -381.939817 -381.979858  29.160 -1788.484736 -1800.835368 -1811.504276 -1658.867105
40499    gdb_40500              C1NC1C12CC3CC1N23       4.35762    1.215110    1.155490   1.9610   79.14 -0.2362  0.0733  0.3095  1123.4264  0.161725 -381.982252 -381.974977 -381.974033 -382.014244  28.959 -1809.984450 -1822.306216 -1832.975124 -1680.444629
40500    gdb_40501              C1NC1C12CC3CN1C23       4.24868    1.223630    1.171020   0.3396   79.23 -0.2298  0.0764  0.3063  1116.6951  0.161488 -381.970604 -381.963337 -381.962392 -382.002683  28.999 -1802.675225 -1815.002012 -1825.670292 -1673.189998
40501    gdb_40502              C1NC1C12OC3CC1C23       4.35947    1.289490    1.176320   0.9873   75.23 -0.2239  0.0665  0.2904  1081.6125  0.148882 -401.846500 -401.839328 -401.838383 -401.878471  28.491 -1737.069786 -1748.567634 -1758.642918 -1614.254352
40502    gdb_40503              C1OC1C12CC3CC1C23       4.27638    1.199490    1.147060   1.6689   79.27 -0.2431  0.0883  0.3313  1127.2404  0.160389 -385.813253 -385.805964 -385.805020 -385.845271  29.096 -1864.811166 -1877.124775 -1887.793683 -1735.647851
40503    gdb_40504              C1OC1C12CC3CC1N23       4.43389    1.223430    1.162330   2.9408   75.34 -0.2433  0.0746  0.3179  1098.1436  0.148878 -401.863695 -401.856504 -401.855560 -401.895694  28.187 -1747.859804 -1759.345728 -1769.421640 -1625.061940
40504    gdb_40505              C1OC1C12CC3CN1C23       4.32106    1.229130    1.173510   1.5792   75.44 -0.2398  0.0767  0.3165  1093.7149  0.148685 -401.852280 -401.845119 -401.844175 -401.884236  28.215 -1740.696788 -1752.201538 -1762.277450 -1617.871942
40505    gdb_40506              C1OC1C12CC3OC1C23       4.43739    1.193260    1.149270   0.6180   71.60 -0.2347  0.0707  0.3054  1088.0220  0.136018 -421.725222 -421.718131 -421.717187 -421.757186  27.758 -1673.237688 -1683.897811 -1693.380727 -1557.155426
40506    gdb_40507              C1OC1C12CN3CC1C23       4.42646    1.203840    1.150990   2.6323   75.43 -0.2274  0.0786  0.3060  1104.4724  0.148728 -401.839173 -401.831999 -401.831055 -401.871162  28.226 -1732.472028 -1743.968620 -1754.044532 -1609.667889
40507    gdb_40508              C1OC1C12OC3CC1C23       4.45846    1.252710    1.201280   2.4131   72.06 -0.2336  0.0678  0.3015  1064.9375  0.136094 -421.727526 -421.720483 -421.719539 -421.759378  27.677 -1674.683469 -1685.373712 -1694.856628 -1558.530926
40508    gdb_40509                C1CC1C12CCC1CC2       2.94002    1.321710    1.136450   0.1451   88.89 -0.2442  0.0858  0.3300  1205.1003  0.207145 -351.117610 -351.109153 -351.108209 -351.151197  33.606 -2191.788536 -2206.924053 -2219.964945 -2037.123882
40509    gdb_40510                C1CC1C12CCC1CO2       3.14886    1.372400    1.188060   1.5549   82.11 -0.2383  0.0731  0.3114  1138.4269  0.183323 -387.046785 -387.038603 -387.037658 -387.079919  31.970 -2011.011978 -2024.542327 -2036.396599 -1869.178001
40510    gdb_40511                C1CC1C12CCC1OC2       3.07764    1.314680    1.142900   1.8747   81.78 -0.2385  0.0718  0.3103  1166.2273  0.183501 -387.040116 -387.031990 -387.031046 -387.073150  31.831 -2006.827120 -2020.392610 -2032.247510 -1864.930393
40511    gdb_40512                C1CC1C12COC1CO2       3.30335    1.364790    1.185250   1.4685   74.91 -0.2433  0.0587  0.3020  1099.0688  0.159627 -422.966559 -422.958740 -422.957795 -422.999188  30.211 -1824.336208 -1836.316610 -1846.984890 -1695.300277
40512    gdb_40513                C1CN1C12CCC1CC2       2.94573    1.389380    1.200310   0.9887   85.92 -0.2207  0.0864  0.3071  1150.0257  0.195401 -367.152828 -367.144600 -367.143656 -367.185932  32.667 -2065.283976 -2079.674013 -2092.121909 -1916.693610
40513    gdb_40514                C1CN1C12CCC1OC2       3.09995    1.388420    1.196080   2.5814   78.64 -0.2314  0.0689  0.3003  1109.1648  0.171520 -403.074282 -403.066314 -403.065370 -403.107123  31.007 -1879.662421 -1892.437877 -1903.699781 -1744.021959
40514    gdb_40515                C1NC1C12CCC1CO2       3.08641    1.369910    1.172670   1.4441   78.65 -0.2372  0.0728  0.3100  1127.2520  0.172223 -403.085477 -403.077448 -403.076504 -403.118466  31.008 -1886.687385 -1899.424562 -1910.686466 -1751.139793
40515    gdb_40516                C1NC1C12COC1CN2       3.21165    1.351580    1.158690   2.1784   75.15 -0.2205  0.0606  0.2811  1111.8829  0.160993 -419.122888 -419.115041 -419.114097 -419.155587  30.229 -1761.558953 -1773.521157 -1784.190065 -1632.206757
40516    gdb_40517                C1NC1C12COC1CO2       3.23843    1.372710    1.173040   2.5248   71.57 -0.2421  0.0561  0.2982  1087.4660  0.148450 -439.004254 -438.996562 -438.995618 -439.036848  29.281 -1699.385988 -1710.556904 -1720.632816 -1576.705469
40517    gdb_40518                C1OC1C12CCC1CC2       3.01833    1.336990    1.148490   1.6296   81.90 -0.2579  0.0838  0.3417  1157.6097  0.183232 -387.042302 -387.034056 -387.033111 -387.075893  31.845 -2008.198855 -2021.689043 -2033.543316 -1866.651650
40518    gdb_40519                C1OC1C12CCC1CO2       3.11784    1.379810    1.178630   0.7894   74.85 -0.2440  0.0593  0.3034  1103.9246  0.159399 -422.966693 -422.958753 -422.957808 -422.999665  30.239 -1824.420294 -1836.324767 -1846.993048 -1695.599599
40519    gdb_40520                C1OC1C12CCC1OC2       3.17860    1.331960    1.146190   1.7057   74.71 -0.2448  0.0659  0.3108  1116.3996  0.159483 -422.964244 -422.956337 -422.955393 -422.997125  30.130 -1822.883525 -1834.808706 -1845.477614 -1694.005726
40520    gdb_40521                C1OC1C12CNC1CO2       3.19107    1.385010    1.181820   0.8612   71.40 -0.2273  0.0555  0.2828  1080.4678  0.148170 -439.003498 -438.995728 -438.994783 -439.036213  29.542 -1698.911592 -1710.033561 -1720.108846 -1576.307001
40521    gdb_40522                C1OC1C12COC1CN2       3.24439    1.363490    1.166690   2.2563   71.40 -0.2281  0.0513  0.2793  1087.3912  0.148158 -439.004128 -438.996372 -438.995428 -439.036818  29.465 -1699.306922 -1710.437677 -1720.513589 -1576.686644
40522    gdb_40523                C1OC1C12COC1CO2       3.26887    1.384100    1.181550   1.4044   67.81 -0.2495  0.0442  0.2936  1063.2240  0.135570 -458.884756 -458.877139 -458.876195 -458.917403  28.524 -1636.670856 -1647.000282 -1656.483198 -1520.761159
40523    gdb_40524               C1CC1C1=CC2CC1C2       3.86559    1.146500    1.111560   0.3872   89.62 -0.2021  0.0236  0.2257  1210.6147  0.184902 -349.912041 -349.904535 -349.903590 -349.944157  30.874 -2063.134758 -2077.089931 -2088.944203 -1920.918001
40524    gdb_40525               C1CC1C1=CC2CC1O2       3.98274    1.157370    1.119030   1.9972   81.83 -0.2150  0.0089  0.2239  1169.4905  0.160685 -385.827859 -385.820513 -385.819568 -385.859969  29.576 -1873.976562 -1886.254403 -1896.922684 -1744.870978
40525    gdb_40526               C1NC1C1=CC2CC1C2       3.94715    1.149680    1.112450   1.3664   86.10 -0.2084  0.0164  0.2248  1188.4236  0.173716 -365.951692 -365.944309 -365.943365 -365.983841  29.887 -1939.411946 -1952.555122 -1963.817026 -1803.593270
40526    gdb_40527               C1NC1C1=CC2CC1O2       4.06784    1.161080    1.120580   3.1185   78.19 -0.2206  0.0019  0.2225  1146.6594  0.149384 -401.867078 -401.859834 -401.858890 -401.899262  28.630 -1749.982666 -1761.435333 -1771.511245 -1627.300892
40527    gdb_40528               C1OC1C1=CC2CC1C2       3.99595    1.156930    1.116040   1.6944   82.36 -0.2193  0.0031  0.2224  1163.9132  0.160974 -385.833843 -385.826577 -385.825633 -385.865913  29.067 -1877.731576 -1890.059618 -1900.728526 -1748.600892
40528    gdb_40529               C1OC1C1=CC2CC1O2       4.11908    1.169150    1.124750   3.2585   74.44 -0.2323 -0.0112  0.2211  1122.0096  0.136624 -421.748447 -421.741327 -421.740382 -421.780511  27.808 -1687.811585 -1698.453510 -1707.935798 -1571.792073
40529    gdb_40530               C1CC1C1=CC2CC2C1       4.35215    1.027150    0.962420   0.3340   90.06 -0.2061  0.0272  0.2333  1314.6380  0.184466 -349.943388 -349.935482 -349.934538 -349.976103  31.808 -2082.805282 -2096.509452 -2108.364352 -1940.964403
40530    gdb_40531               C1CC1C1=CC2NC2C1       4.43082    1.033110    0.964330   1.3250   86.64 -0.2125  0.0199  0.2324  1290.4949  0.173064 -365.982322 -365.974562 -365.973618 -366.014935  30.998 -1958.632547 -1971.539152 -1982.801056 -1823.105035
40531    gdb_40532               C1CC1C1=CC2OC2C1       4.46803    1.037750    0.967000   2.1713   82.36 -0.2226  0.0064  0.2290  1266.5143  0.160263 -385.866454 -385.858785 -385.857841 -385.899025  30.280 -1898.195272 -1910.270428 -1920.939336 -1769.378970
40532    gdb_40533               C1CC1C1=NC2CC2O1       4.65394    1.114880    1.048010   0.8746   77.32 -0.2309  0.0203  0.2511  1194.9258  0.149221 -401.936944 -401.929502 -401.928558 -401.969507  29.015 -1793.824210 -1805.152630 -1815.228542 -1671.380262
40533    gdb_40534               C1CN1C1=NC2CC2O1       4.51843    1.217300    1.114630   1.5651   73.90 -0.2260  0.0326  0.2586  1117.2392  0.137588 -417.973160 -417.965905 -417.964961 -418.005335  27.979 -1667.945905 -1678.502489 -1687.985405 -1551.635857
40534    gdb_40535               C1NC1C1=CC2CC2C1       4.46731    1.032490    0.964120   1.3306   86.56 -0.2114  0.0211  0.2325  1289.3016  0.173331 -365.983533 -365.975786 -365.974842 -366.016101  30.807 -1959.392460 -1972.307223 -1983.569127 -1823.836711
40535    gdb_40536               C1NC1C1=CC2NC2C1       4.57765    1.035970    0.962500   1.9540   83.04 -0.2177  0.0142  0.2318  1267.5542  0.161884 -382.021979 -382.014371 -382.013426 -382.054464  30.009 -1834.913500 -1847.026306 -1857.694586 -1705.683041
40536    gdb_40537               C1NC1C1=CC2OC2C1       4.61454    1.041730    0.966070   2.9938   78.73 -0.2284  0.0010  0.2294  1242.6785  0.149067 -401.906062 -401.898544 -401.897600 -401.938514  29.287 -1774.445477 -1785.726207 -1795.802119 -1651.931875
40537    gdb_40538               C1NC1C1=NC2CC2O1       4.98907    1.096940    1.014590   1.9788   73.75 -0.2365  0.0090  0.2455  1192.6057  0.137771 -417.970464 -417.963089 -417.962145 -418.003501  28.145 -1666.254141 -1676.735423 -1686.218339 -1550.485005
40538    gdb_40539               C1OC1C1=CC2CC2C1       4.49900    1.041730    0.971170   1.7584   82.73 -0.2224  0.0079  0.2302  1261.0641  0.160465 -385.865745 -385.858068 -385.857124 -385.898380  30.046 -1897.750368 -1909.820504 -1920.489412 -1768.974226
40539    gdb_40540               C1OC1C1=CC2NC2C1       4.61860    1.044820    0.968930   3.0132   79.14 -0.2283  0.0013  0.2296  1239.8222  0.149024 -401.903734 -401.896209 -401.895264 -401.936225  29.239 -1772.984636 -1784.260973 -1794.336258 -1650.495507
40540    gdb_40541               C1OC1C1=CC2OC2C1       4.66104    1.050490    0.972230   3.1413   74.85 -0.2396 -0.0117  0.2279  1215.3498  0.136210 -421.787318 -421.779884 -421.778939 -421.819776  28.511 -1712.203487 -1722.648374 -1732.130663 -1596.431214
40541    gdb_40542               C1OC1C1=NC2CC2N1       4.81596    1.125080    1.039090   1.7740   73.74 -0.2143  0.0074  0.2217  1164.5097  0.137703 -417.976543 -417.969221 -417.968277 -418.008551  28.566 -1670.068768 -1680.583309 -1690.066225 -1553.653926
40542    gdb_40543               C1OC1C1=NC2CC2O1       4.91714    1.105640    1.033260   2.5628   69.89 -0.2428 -0.0030  0.2397  1161.2420  0.124978 -437.850653 -437.843409 -437.842465 -437.883364  27.340 -1603.342598 -1613.017532 -1621.907452 -1494.106459
40543    gdb_40544               C1CC1C1=CCC2CC12       3.52862    1.197840    1.024370   0.3062   89.71 -0.2081  0.0293  0.2374  1243.5147  0.184497 -349.944139 -349.936244 -349.935300 -349.976723  31.772 -2083.276542 -2096.987613 -2108.842513 -1941.353459
40544    gdb_40545               C1CC1C1=CCC2NC12       3.71117    1.170880    1.000060   1.4250   85.17 -0.2211  0.0204  0.2415  1243.5001  0.173000 -365.980961 -365.973145 -365.972201 -366.013787  30.940 -1957.778507 -1970.649971 -1981.911875 -1822.384655
40545    gdb_40546               C1CC1C1=CCC2OC12       3.69499    1.199340    1.030840   1.7606   82.42 -0.2224  0.0098  0.2322  1204.9070  0.160226 -385.866137 -385.858454 -385.857510 -385.898619  30.260 -1897.996352 -1910.062722 -1920.731630 -1769.124201
40546    gdb_40547               C1CN1C1=NCC2NC12       3.82750    1.300040    1.080910   2.2459   78.52 -0.2317  0.0137  0.2454  1133.4424  0.150179 -398.081002 -398.073571 -398.072626 -398.113192  28.825 -1723.346792 -1734.681487 -1744.756772 -1600.308592
40547    gdb_40548               C1CN1C1=NCC2OC12       3.91922    1.296440    1.081400   1.0463   74.88 -0.2378  0.0003  0.2381  1116.5519  0.137329 -417.963238 -417.955896 -417.954952 -417.995401  28.086 -1661.719761 -1672.221751 -1681.704667 -1545.402182
40548    gdb_40549               C1NC1C1=CCC2CC12       3.60593    1.193840    1.020610   1.3309   86.21 -0.2124  0.0228  0.2352  1226.3254  0.173298 -365.982999 -365.975250 -365.974306 -366.015540  30.789 -1959.057370 -1971.970878 -1983.232782 -1823.484678
40549    gdb_40550               C1NC1C1=CCC2NC12       3.70051    1.195820    1.021560   1.8231   82.80 -0.2187  0.0171  0.2358  1206.8942  0.161864 -382.021474 -382.013860 -382.012916 -382.053911  29.989 -1834.596608 -1846.705649 -1857.374557 -1705.336029
40550    gdb_40551               C1NC1C1=CCC2OC12       3.78421    1.195960    1.025800   2.9768   78.79 -0.2279  0.0046  0.2325  1187.5399  0.149040 -401.905018 -401.897494 -401.896550 -401.937407  29.264 -1773.790358 -1785.067322 -1795.143234 -1651.237223
40551    gdb_40552               C1OC1C1=CCC2CC12       3.64730    1.203550    1.026310   1.7534   82.45 -0.2235  0.0100  0.2335  1200.1641  0.160485 -385.865326 -385.857678 -385.856733 -385.897824  30.004 -1897.487442 -1909.575775 -1920.244056 -1768.625331
40552    gdb_40553               C1OC1C1=CCC2NC12       3.74608    1.204660    1.027550   2.7717   79.07 -0.2289  0.0049  0.2338  1180.9963  0.149022 -401.903448 -401.895927 -401.894983 -401.935869  29.209 -1772.805169 -1784.084016 -1794.159928 -1650.272114
40553    gdb_40554               C1OC1C1=CCC2OC12       3.83164    1.205220    1.032070   3.4179   75.09 -0.2397 -0.0075  0.2322  1161.5645  0.136180 -421.786737 -421.779301 -421.778356 -421.819132  28.486 -1711.838904 -1722.282537 -1731.764825 -1596.027098
40554    gdb_40555               C1OC1C1=NCC2CN12       4.07518    1.199220    1.052380   3.1700   73.68 -0.2436 -0.0129  0.2307  1149.4112  0.137301 -417.960521 -417.953077 -417.952133 -417.993377  28.014 -1660.014819 -1670.452803 -1679.935719 -1544.132104
40555    gdb_40556               C1CCC(=CC1)C2CC2       3.49396    1.035310    0.878110   0.2149   92.50 -0.2223  0.0320  0.2542  1419.4624  0.208198 -351.168181 -351.159595 -351.158651 -351.201654  33.881 -2223.522293 -2238.576862 -2251.617754 -2068.786104
40556    gdb_40557               C1COCC(=C1)C2CC2       3.63927    1.057000    0.899790   1.2855   85.39 -0.2308  0.0239  0.2547  1353.5520  0.184180 -387.083817 -387.075463 -387.074519 -387.117151  32.329 -2034.249891 -2047.672309 -2059.527209 -1892.541416
40557    gdb_40558                 C1CC1C2=CCOCC2       3.75645    1.030830    0.883680   1.3940   85.60 -0.2295  0.0243  0.2539  1368.6622  0.184182 -387.083945 -387.075599 -387.074655 -387.117327  32.284 -2034.330212 -2047.757650 -2059.612550 -1892.651858
40558    gdb_40559               C1CN=C(OC1)C2CC2       3.84456    1.108340    0.953190   1.6139   81.77 -0.2355  0.0293  0.2648  1294.9640  0.173140 -403.159712 -403.151496 -403.150552 -403.193275  31.230 -1933.270515 -1945.890349 -1957.152253 -1798.083114
40559    gdb_40560               C1CN=C(OC1)N2CC2       3.93972    1.193710    0.980080   1.8667   78.79 -0.2291  0.0414  0.2705  1231.4868  0.161534 -419.197845 -419.189833 -419.188889 -419.230859  30.180 -1808.595145 -1820.453810 -1831.122718 -1679.440615
40560    gdb_40561               C1COCC(=N1)N2CC2       3.89524    1.155170    0.955620   0.7289   79.24 -0.2286  0.0146  0.2431  1247.4672  0.161134 -419.181263 -419.173267 -419.172323 -419.214114  30.329 -1798.189790 -1810.058496 -1820.727404 -1668.932977
40561    gdb_40562                 C1NC1C1=CCCCC1       3.68140    1.026310    0.881510   1.1936   90.12 -0.2180  0.0283  0.2464  1393.1487  0.197140 -367.209314 -367.200919 -367.199975 -367.242565  32.926 -2100.729450 -2115.014692 -2127.462588 -1952.231327
40562    gdb_40563                 C1NC1C1=CCCOC1       3.82476    1.058600    0.907610   2.3925   83.15 -0.2260  0.0205  0.2465  1324.6930  0.173147 -403.124551 -403.116399 -403.115455 -403.157625  31.356 -1911.206671 -1923.866665 -1935.128569 -1775.712418
40563    gdb_40564                 C1NC1C1=CCOCC1       3.94803    1.025300    0.889850   2.4415   83.08 -0.2260  0.0204  0.2464  1338.6635  0.173023 -403.124937 -403.116775 -403.115831 -403.158041  31.363 -1911.448890 -1924.102609 -1935.364513 -1775.973462
40564    gdb_40565                 C1NC1C1=NCCCO1       3.94444    1.107060    0.941090   2.0918   77.96 -0.2386  0.0207  0.2593  1280.4484  0.161801 -419.194101 -419.185990 -419.185046 -419.227661  30.351 -1806.245751 -1818.042293 -1828.711201 -1677.433841
40565    gdb_40566                 C1OC1C1=CCCCC1       3.72045    1.032360    0.883860   1.7495   86.29 -0.2303  0.0160  0.2462  1367.1803  0.184340 -387.091785 -387.083475 -387.082531 -387.125069  32.140 -2039.249883 -2052.699911 -2064.554811 -1897.510032
40566    gdb_40567                 C1OC1C1=CCCOC1       3.86681    1.064910    0.910380   1.8262   79.34 -0.2385  0.0078  0.2463  1298.9606  0.160352 -423.006337 -422.998273 -422.997329 -423.039430  30.572 -1849.297261 -1861.123923 -1871.792831 -1720.552494
40567    gdb_40568                 C1OC1C1=CCOCC1       3.99407    1.031080    0.892040   2.1950   79.29 -0.2383  0.0077  0.2460  1312.9437  0.160236 -423.006903 -422.998837 -422.997893 -423.039999  30.565 -1849.652431 -1861.477838 -1872.146746 -1720.909547
40568    gdb_40569                 C1OC1C1=NCCCO1       3.99569    1.105450    0.943490   3.0077   74.10 -0.2437  0.0070  0.2506  1258.1582  0.149005 -439.074732 -439.066717 -439.065773 -439.108378  29.556 -1743.611568 -1754.579797 -1764.655709 -1621.591188
40569    gdb_40570              C1CC1C1C2C3C1CN23       4.58754    1.113400    1.035620   1.8054   82.20 -0.2314  0.0882  0.3196  1215.3853  0.172776 -365.924852 -365.917527 -365.916583 -365.956853  29.613 -1922.569604 -1935.749176 -1947.011080 -1786.658058
40570    gdb_40571              C1CC1C1C2C3CC1C23       4.04527    1.157020    1.083750   0.2089   85.85 -0.2424  0.0980  0.3404  1207.2481  0.184549 -349.887017 -349.879571 -349.878627 -349.919215  30.502 -2047.431973 -2061.424796 -2073.279696 -1905.266671
40571    gdb_40572              C1CC1C1C2C3CC1N23       4.16702    1.153230    1.080120   1.8543   81.80 -0.2392  0.0853  0.3245  1190.9391  0.173245 -365.936981 -365.929642 -365.928697 -365.969159  29.475 -1930.180661 -1943.351447 -1954.612724 -1794.380183
40572    gdb_40573              C1CC1C1C2C3OC1C23       4.21314    1.178760    1.110110   1.5907   78.30 -0.2285  0.0817  0.3102  1155.2550  0.160221 -385.802112 -385.794884 -385.793940 -385.834151  29.114 -1857.820088 -1870.171975 -1880.840883 -1728.669951
40573    gdb_40574              C1CC1C1C2CC3C2N13       4.07871    1.196810    1.123360   1.6071   82.25 -0.2318  0.0875  0.3193  1163.3200  0.172895 -365.927005 -365.919682 -365.918737 -365.959146  29.604 -1923.920631 -1937.101458 -1948.362734 -1788.096936
40574    gdb_40575              C1CN1C1C2C3C1CN23       4.67020    1.188660    1.097100   2.0404   79.28 -0.2339  0.0866  0.3204  1145.5782  0.160809 -381.958858 -381.951702 -381.950757 -381.990661  28.632 -1795.304504 -1807.700944 -1818.369225 -1665.646084
40575    gdb_40576              C1CN1C1C2C3CC1C23       3.76403    1.361350    1.312170   1.2358   81.61 -0.2220  0.0968  0.3188  1055.6091  0.172917 -365.922412 -365.915201 -365.914257 -365.954143  29.461 -1921.038482 -1934.289590 -1945.551494 -1784.957508
40576    gdb_40577              C1CN1C1C2C3CC1N23       3.86028    1.361010    1.307100   1.8237   77.65 -0.2337  0.0767  0.3103  1038.8578  0.161497 -381.971202 -381.964071 -381.963127 -382.002989  28.482 -1803.050475 -1815.462603 -1826.131511 -1673.382015
40577    gdb_40578              C1CN1C1C2C3OC1C23       3.95142    1.410030    1.320920   1.3933   74.59 -0.2156  0.0736  0.2893  1008.8805  0.148591 -401.835078 -401.828073 -401.827129 -401.866843  28.101 -1729.902378 -1741.505020 -1751.580932 -1606.957678
40578    gdb_40579              C1OC1C1C2C3C1CN23       4.44455    1.269880    1.212460   2.3637   74.08 -0.2372  0.0868  0.3240  1060.6845  0.148855 -401.845500 -401.838479 -401.837535 -401.877244  27.756 -1736.442277 -1748.034879 -1758.110791 -1613.484399
40579    gdb_40580              C1OC1C1C2C3CC1C23       4.20990    1.159170    1.088030   1.9248   78.59 -0.2481  0.0841  0.3322  1161.0147  0.160631 -385.808844 -385.801642 -385.800698 -385.841003  28.746 -1862.044479 -1874.412681 -1885.081589 -1732.969642
40580    gdb_40581              C1OC1C1C2C3CC1N23       4.33832    1.156330    1.084780   2.0337   74.61 -0.2460  0.0735  0.3195  1144.1666  0.149265 -401.858033 -401.850933 -401.849989 -401.890188  27.734 -1744.306848 -1755.849876 -1765.925788 -1621.606875
40581    gdb_40582              C1OC1C1C2C3CN1C23       3.90205    1.396890    1.319550   1.4964   74.27 -0.2265  0.0793  0.3058  1009.9233  0.149075 -401.834832 -401.827860 -401.826915 -401.866470  27.831 -1729.748011 -1741.371360 -1751.446645 -1606.723617
40582    gdb_40583              C1OC1C1C2C3OC1C23       4.39134    1.181350    1.115070   2.8583   70.93 -0.2383  0.0665  0.3048  1108.7394  0.136277 -421.723789 -421.716812 -421.715868 -421.755717  27.363 -1672.338468 -1683.070127 -1692.553043 -1556.233615
40583    gdb_40584              C1OC1C1C2CC3C2N13       3.69489    1.451790    1.393660   1.7221   74.05 -0.2392  0.0855  0.3246   985.6895  0.149070 -401.848467 -401.841491 -401.840546 -401.880093  27.720 -1738.304096 -1749.924936 -1760.000220 -1615.272172
40584    gdb_40585              C1CC1C1C2C3CC2C13       5.35555    0.987960    0.971600   0.0801   87.79 -0.2604  0.0980  0.3583  1310.5053  0.183997 -349.862474 -349.855031 -349.854087 -349.894653  30.283 -2032.031019 -2046.025725 -2057.880625 -1889.853795
40585    gdb_40586              C1CC1C1C2C3CC2N13       5.45846    1.023310    1.002800   1.5792   84.38 -0.2240  0.0928  0.3169  1263.0837  0.172252 -365.895698 -365.888345 -365.887401 -365.927856  29.578 -1904.275207 -1917.437208 -1928.699112 -1768.462179
40586    gdb_40587              C1CC1C1C2C3CN2C13       5.49249    0.998490    0.982330   1.7748   84.07 -0.2284  0.0853  0.3137  1281.9516  0.172261 -365.893506 -365.886155 -365.885211 -365.925645  29.530 -1902.899707 -1916.062963 -1927.324868 -1767.074757
40587    gdb_40588              C1CC1C1C2C3OC2C13       5.55618    0.984970    0.964950   1.9922   79.23 -0.2284  0.0798  0.3082  1268.3061  0.159568 -385.774209 -385.766941 -385.765997 -385.806325  29.139 -1840.310705 -1852.637491 -1863.306399 -1711.208885
40588    gdb_40589              C1CC1N1C2C3NC2C13       5.63506    1.048270    1.028430   1.3509   80.58 -0.2175  0.0704  0.2879  1215.8691  0.160281 -381.925392 -381.918213 -381.917269 -381.957251  29.060 -1774.304288 -1786.686295 -1797.355203 -1644.681009
40589    gdb_40590              C1CC1N1C2C3OC2C13       5.72721    1.046150    1.024620   1.4168   76.27 -0.2272  0.0637  0.2909  1197.4879  0.147119 -401.802267 -401.795141 -401.794196 -401.834110  28.627 -1709.313181 -1720.839894 -1730.915178 -1586.417426
40590    gdb_40591              C1CN1C1C2C3CC2C13       4.82331    1.176380    1.120490   1.0766   83.47 -0.2220  0.0944  0.3165  1153.6056  0.172385 -365.895082 -365.887873 -365.886929 -365.926844  29.247 -1903.888661 -1917.141024 -1928.402928 -1767.827140
40591    gdb_40592              C1CN1C1C2C3CN2C13       4.95964    1.186930    1.131290   1.9938   79.76 -0.2301  0.0748  0.3049  1127.8750  0.160579 -381.924644 -381.917509 -381.916565 -381.956408  28.531 -1773.834911 -1786.244529 -1796.913437 -1644.152019
40592    gdb_40593              C1CN1C1C2C3OC2C13       4.94617    1.180230    1.127390   1.8299   75.02 -0.2231  0.0811  0.3043  1106.7273  0.147898 -401.806505 -401.799465 -401.798521 -401.838211  28.121 -1711.972564 -1723.553242 -1733.629154 -1588.990840
40593    gdb_40594              C1NC1C1C2C3CC2N13       4.53980    1.238720    1.185800   2.1872   79.86 -0.2228  0.0740  0.2969  1101.9693  0.161208 -381.934734 -381.927619 -381.926674 -381.966520  28.511 -1780.166477 -1792.588645 -1803.256926 -1650.497390
40594    gdb_40595              C1OC1C1C2C3CC2C13       5.62662    0.989010    0.976040   1.8241   80.43 -0.2587  0.0918  0.3505  1261.0763  0.160116 -385.784494 -385.777308 -385.776364 -385.816555  28.515 -1846.764635 -1859.142877 -1869.811785 -1717.628302
40595    gdb_40596              C1OC1C1C2C3CC2N13       4.57069    1.267290    1.208910   1.6825   75.95 -0.2319  0.0856  0.3175  1067.6883  0.148497 -401.817640 -401.810664 -401.809719 -401.849259  27.670 -1718.959877 -1730.580716 -1740.656000 -1595.923559
40596    gdb_40597              C1OC1C1C2C3CN2C13       5.77784    1.000200    0.987310   2.2974   76.75 -0.2357  0.0800  0.3157  1232.3197  0.148336 -401.814684 -401.807590 -401.806646 -401.846697  27.770 -1717.104960 -1728.651753 -1738.727665 -1594.315881
40597    gdb_40598              C1OC1C1C2C3OC2C13       5.84945    0.986160    0.969420   1.8345   72.06 -0.2370  0.0755  0.3125  1218.8379  0.135618 -421.695918 -421.688900 -421.687956 -421.727925  27.380 -1654.849165 -1665.555096 -1675.038012 -1538.793885
40598    gdb_40599              C1C2C1C1C2C1N1CC1       5.03508    1.046610    1.023970   1.2922   82.59 -0.2052  0.0814  0.2866  1240.3909  0.171516 -365.892409 -365.884784 -365.883840 -365.924505  31.021 -1902.211330 -1915.202649 -1926.464553 -1766.359396
40599    gdb_40600              C1CC1C1C2C3CC3C12       3.46419    1.280730    1.132980   0.2611   85.11 -0.2027  0.0752  0.2779  1164.0413  0.183545 -349.854862 -349.847068 -349.846124 -349.887440  31.777 -2027.254421 -2041.028871 -2052.883771 -1885.327573
40600    gdb_40601              C1CC1C1C2C3CC3N12       3.52852    1.304130    1.153330   1.5513   81.80 -0.2113  0.0627  0.2740  1133.6656  0.171691 -365.892818 -365.885124 -365.884179 -365.925382  30.955 -1902.467981 -1915.416002 -1926.677278 -1766.909722
40601    gdb_40602              C1CC1C1C2C3CN3C12       3.64464    1.244160    1.114370   1.6574   82.20 -0.2179  0.0639  0.2818  1159.7529  0.171900 -365.893942 -365.886270 -365.885326 -365.926573  30.808 -1903.173301 -1916.135127 -1927.397031 -1767.657085
40602    gdb_40603              C1CC1C1C2C3NC3C12       3.77282    1.140680    1.084950   1.8954   83.24 -0.2042  0.0729  0.2772  1208.8493  0.171877 -365.896609 -365.888933 -365.887989 -365.929145  31.078 -1904.846868 -1917.806183 -1929.068088 -1769.271038
40603    gdb_40604              C1CC1C1C2C3OC3C12       3.80607    1.164230    1.108100   1.7857   79.03 -0.2280  0.0580  0.2861  1174.5033  0.159198 -385.783328 -385.775754 -385.774810 -385.815850  30.286 -1846.032959 -1858.167728 -1868.836636 -1717.185909
40604    gdb_40605              C1CC1N1C2C3CC3C12       3.67518    1.268820    1.155020   0.9389   83.12 -0.2044  0.0665  0.2709  1142.2616  0.170978 -365.890194 -365.882454 -365.881509 -365.922798  31.303 -1900.821397 -1913.740553 -1925.001829 -1765.288239
40605    gdb_40606              C1CC1N1C2C3NC3C12       3.92447    1.193620    1.144050   2.2715   80.37 -0.2009  0.0633  0.2642  1151.0559  0.159459 -381.931793 -381.924209 -381.923265 -381.964416  30.463 -1778.320973 -1790.448839 -1801.117747 -1649.177111
40606    gdb_40607              C1CC1N1C2C3OC3C12       3.95221    1.218050    1.167770   1.6009   76.22 -0.2164  0.0480  0.2644  1118.1632  0.146802 -401.817445 -401.809974 -401.809030 -401.850080  29.624 -1718.837512 -1730.147735 -1740.223647 -1596.438744
40607    gdb_40608              C1CN1C1C2C3CN3C12       3.86843    1.210780    1.150180   2.4579   80.33 -0.2166  0.0666  0.2832  1139.0206  0.160033 -381.931820 -381.924358 -381.923413 -381.964034  29.755 -1778.337916 -1790.542338 -1801.210619 -1648.937402
40608    gdb_40609              C1CN1C1C2C3NC3C12       3.56598    1.429320    1.240100   2.2496   79.14 -0.2054  0.0682  0.2737  1056.5603  0.159880 -381.926202 -381.918738 -381.917794 -381.958160  30.104 -1774.812570 -1787.015738 -1797.684646 -1645.251414
40609    gdb_40610              C1CN1C1C2C3OC3C12       3.60041    1.472290    1.274630   2.3201   75.09 -0.2173  0.0536  0.2708  1021.2233  0.147217 -401.813143 -401.805789 -401.804845 -401.845054  29.294 -1716.137969 -1727.521609 -1737.597521 -1593.284884
40610    gdb_40611              C1NC1C1C2C3CC3N12       3.60305    1.344720    1.179670   2.7126   78.66 -0.2136  0.0540  0.2676  1095.2568  0.160570 -381.930419 -381.922889 -381.921945 -381.962835  29.938 -1777.458776 -1789.620527 -1800.289436 -1648.185019
40611    gdb_40612              C1OC1C1C2C3CC3C12       3.50092    1.355990    1.182260   1.7013   78.26 -0.2081  0.0712  0.2793  1092.8702  0.159520 -385.776927 -385.769364 -385.768420 -385.809393  30.028 -1842.016274 -1854.157946 -1864.826854 -1713.134083
40612    gdb_40613              C1OC1C1C2C3CC3N12       3.58978    1.410530    1.222770   2.0047   74.90 -0.2188  0.0566  0.2754  1049.6505  0.147703 -401.812973 -401.805529 -401.804585 -401.845382  29.167 -1716.031292 -1727.358457 -1737.434369 -1593.490707
40613    gdb_40614              C1OC1C1C2C3CN3C12       3.68311    1.318720    1.162380   2.8590   75.19 -0.2235  0.0570  0.2804  1086.4808  0.147964 -401.815561 -401.808155 -401.807211 -401.847912  29.046 -1717.655285 -1729.006296 -1739.082208 -1595.078305
40614    gdb_40615              C1OC1C1C2C3NC3C12       3.70986    1.274610    1.153070   3.6481   74.61 -0.2149  0.0628  0.2777  1095.9697  0.147872 -401.821152 -401.813769 -401.812825 -401.853518  29.265 -1721.163688 -1732.529131 -1742.605043 -1598.596120
40615    gdb_40616              C1OC1C1C2C3OC3C12       3.74495    1.307880    1.182790   2.9639   70.54 -0.2365  0.0470  0.2835  1061.0068  0.135183 -421.706987 -421.699699 -421.698755 -421.739446  28.453 -1661.795062 -1672.331565 -1681.814481 -1546.023416
40616    gdb_40617               C1CC1C1C2CC1C=C2       3.93168    1.104300    1.085000   0.3201   87.48 -0.2209  0.0194  0.2403  1228.9226  0.184654 -349.903101 -349.895587 -349.894642 -349.935279  30.984 -2057.524827 -2071.474980 -2083.329252 -1915.346976
40617    gdb_40618               C1CC1C1C2OC1C=C2       4.18674    1.110350    1.087450   1.7206   79.88 -0.2343  0.0021  0.2364  1191.6257  0.160371 -385.822161 -385.814837 -385.813893 -385.854147  29.643 -1870.401016 -1882.692662 -1893.361570 -1741.217621
40618    gdb_40619               C1CN1C1C2CC1C=C2       4.08118    1.226640    1.199300   1.0393   84.17 -0.2189  0.0186  0.2375  1119.7213  0.172886 -365.935751 -365.928455 -365.927511 -365.967413  30.047 -1929.408825 -1942.606594 -1953.868498 -1793.284553
40619    gdb_40620               C1CN1C1C2OC1C=C2       4.33480    1.270290    1.240210   1.5912   76.81 -0.2273  0.0012  0.2285  1061.3742  0.148601 -401.855172 -401.848076 -401.847132 -401.886700  28.706 -1742.511544 -1754.057082 -1764.132994 -1619.418124
40620    gdb_40621               C1OC1C1C2CC1C=C2       4.23049    1.204810    1.184240   1.5794   79.23 -0.2255  0.0147  0.2403  1108.0949  0.160787 -385.824192 -385.816972 -385.816028 -385.856171  29.100 -1871.675487 -1884.032394 -1894.701302 -1742.487699
40621    gdb_40622               C1OC1C1C2OC1C=C2       4.36104    1.113380    1.094550   2.1303   72.37 -0.2430 -0.0069  0.2362  1143.6873  0.136407 -421.743433 -421.736348 -421.735404 -421.775351  27.901 -1684.665255 -1695.329143 -1704.812059 -1568.554127
40622    gdb_40623                C1CC1C1C2CC1CC2       3.66647    1.077730    1.052090   0.1075   89.49 -0.2545  0.0953  0.3498  1292.2821  0.208910 -351.132863 -351.125022 -351.124078 -351.165446  32.171 -2201.359930 -2216.881993 -2229.922885 -2046.065258
40623    gdb_40624                C1CC1C1C2CC1OC2       3.85127    1.078230    1.057730   1.7330   82.37 -0.2292  0.0880  0.3171  1248.5621  0.184864 -387.048551 -387.040981 -387.040037 -387.080918  30.673 -2012.120159 -2026.034543 -2037.889443 -1869.804883
40624    gdb_40625                C1CC1C1C2CCC1O2       3.47157    1.138540    1.131560   1.8434   81.61 -0.2405  0.0859  0.3265  1207.6302  0.184979 -387.055637 -387.048028 -387.047084 -387.088060  30.721 -2016.566687 -2030.456599 -2042.311499 -1874.286552
40625    gdb_40626                C1CN1C1C2CC1CC2       3.75681    1.151330    1.115430   0.9634   86.64 -0.2309  0.0946  0.3255  1218.4956  0.197055 -367.169827 -367.162194 -367.161250 -367.202018  31.134 -2075.951002 -2090.714406 -2103.162302 -1926.787720
40626    gdb_40627                C1CN1C1C2CC1OC2       3.94970    1.152670    1.122380   1.7378   79.48 -0.2309  0.0886  0.3196  1174.8051  0.172911 -403.085063 -403.077679 -403.076735 -403.117081  29.691 -1886.427596 -1899.569517 -1910.831421 -1750.270693
40627    gdb_40628                C1CN1C1C2CCC1O2       3.49589    1.227030    1.220180   1.9752   78.80 -0.2390  0.0856  0.3246  1130.9212  0.173050 -403.092944 -403.085493 -403.084548 -403.125162  29.725 -1891.372994 -1904.472872 -1915.734149 -1755.341593
40628    gdb_40629                C1OC1C1C2CC1CC2       3.79670    1.079510    1.058230   1.8107   82.33 -0.2595  0.0914  0.3509  1244.2974  0.185236 -387.055261 -387.047726 -387.046782 -387.087606  30.303 -2016.330744 -2030.267091 -2042.121991 -1874.001663
40629    gdb_40630                C1OC1C1C2CC1OC2       4.10592    1.177930    1.158620   1.7560   74.58 -0.2371  0.0872  0.3244  1125.0731  0.160848 -422.970215 -422.962909 -422.961965 -423.002460  28.858 -1826.630381 -1838.932695 -1849.601603 -1697.353487
40630    gdb_40631                C1OC1C1C2CCC1O2       3.58680    1.144170    1.132120   2.0473   74.45 -0.2478  0.0786  0.3264  1161.7729  0.160975 -422.976186 -422.968812 -422.967868 -423.008577  28.993 -1830.377237 -1842.636880 -1853.305788 -1701.191959
40631    gdb_40632               C1CC1C1C2CC=CC12       3.28215    1.167630    1.135490   0.1538   87.54 -0.2198  0.0234  0.2431  1210.1836  0.184506 -349.936205 -349.928363 -349.927419 -349.968887  31.500 -2078.297885 -2092.042215 -2103.897115 -1936.436298
40632    gdb_40633               C1CC1C1C2OC=NC12       3.36505    1.386310    1.283850   1.3922   74.04 -0.2411  0.0156  0.2567  1044.9019  0.149472 -401.922049 -401.914689 -401.913745 -401.954568  28.564 -1784.477464 -1795.857339 -1805.933251 -1662.005905
40633    gdb_40634               C1CN1C1C2CC=CC12       3.30503    1.257160    1.219910   1.0961   84.56 -0.2171  0.0304  0.2475  1138.0178  0.172496 -365.970089 -365.962404 -365.961460 -366.002536  30.497 -1950.956229 -1963.909897 -1975.171801 -1815.324551
40634    gdb_40635               C1CN1C1C2OC=NC12       3.59019    1.308610    1.268410   2.3482   72.53 -0.2349  0.0225  0.2575  1052.4218  0.137536 -417.955587 -417.948415 -417.947470 -417.987699  27.576 -1656.918689 -1667.527356 -1677.009645 -1540.569108
40635    gdb_40636               C1NC1C1C2C=CCN12       3.43750    1.216280    1.181190   2.8826   80.56 -0.2136  0.0097  0.2232  1136.8114  0.161425 -382.012243 -382.004660 -382.003715 -382.044935  29.703 -1828.804072 -1840.932566 -1851.600846 -1699.703508
40636    gdb_40637               C1NC1C1C2OC=NC12       3.43908    1.377280    1.278990   0.5434   70.47 -0.2391  0.0126  0.2516  1025.2324  0.138305 -417.962529 -417.955300 -417.954356 -417.995162  27.584 -1661.274857 -1671.847756 -1681.330672 -1545.252208
40637    gdb_40638               C1OC1C1C2C=CCN12       3.49188    1.229310    1.190540   2.5604   77.03 -0.2203  0.0053  0.2257  1110.8145  0.148675 -401.894104 -401.886641 -401.885696 -401.926655  28.907 -1766.941725 -1778.256967 -1788.332252 -1644.490246
40638    gdb_40639               C1OC1C1C2CC=CC12       3.39939    1.164680    1.137400   2.0240   80.29 -0.2302  0.0158  0.2459  1167.0162  0.160665 -385.858819 -385.851250 -385.850306 -385.891290  29.722 -1893.404241 -1905.542148 -1916.211056 -1764.525188
40639    gdb_40640               C1OC1C1C2OC=NC12       3.42201    1.409860    1.302610   1.2581   66.49 -0.2514  0.0065  0.2579   992.6209  0.125538 -437.843836 -437.836742 -437.835798 -437.876081  26.800 -1599.064869 -1608.833930 -1617.723850 -1489.536311
40640    gdb_40641                C1CC1C1C2CCCC12       3.05435    1.120560    1.092690   0.2344   89.38 -0.2399  0.0829  0.3228  1283.0085  0.208458 -351.142042 -351.133631 -351.132687 -351.175680  33.087 -2207.119835 -2222.284218 -2235.325110 -2052.487185
40641    gdb_40642                C1CC1C1C2CCOC12       3.34114    1.132980    1.092540   1.3979   82.49 -0.2290  0.0847  0.3137  1235.8120  0.184398 -387.059648 -387.051584 -387.050640 -387.092923  31.421 -2019.083626 -2032.688021 -2044.542921 -1877.338128
40642    gdb_40643                C1CC1C1C2COCC12       3.19804    1.160610    1.144500   1.4256   82.53 -0.2435  0.0824  0.3259  1209.0817  0.184738 -387.064842 -387.056875 -387.055931 -387.097666  31.278 -2022.342908 -2036.008171 -2047.863071 -1880.314403
40643    gdb_40644                C1CC1C1C2OCOC12       3.19316    1.349920    1.248150   0.9035   73.85 -0.2250  0.0845  0.3095  1082.6446  0.160118 -422.976884 -422.968922 -422.967978 -423.010456  29.938 -1830.815238 -1842.705906 -1853.374814 -1702.371049
40644    gdb_40645                C1CC1N1C2COCC12       3.28215    1.233450    1.203970   0.8503   79.65 -0.2242  0.0957  0.3199  1147.3495  0.172545 -403.101175 -403.093377 -403.092433 -403.133780  30.497 -1896.538021 -1909.420153 -1920.682057 -1760.749466
40645    gdb_40646                C1CN1C1C2CCCC12       3.04459    1.230030    1.202710   1.0188   86.61 -0.2293  0.0830  0.3123  1190.1176  0.196723 -367.179795 -367.171697 -367.170753 -367.212693  31.950 -2082.206011 -2096.677624 -2109.125520 -1933.486378
40646    gdb_40647                C1CN1C1C2CCOC12       3.19655    1.251900    1.219690   1.8881   79.51 -0.2167  0.0806  0.2973  1139.8161  0.172605 -403.094629 -403.086747 -403.085802 -403.127477  30.401 -1892.430347 -1905.259769 -1916.521045 -1756.794277
40647    gdb_40648                C1CN1C1C2COCC12       3.22684    1.237100    1.213510   2.4651   79.82 -0.2245  0.0778  0.3024  1145.2933  0.172363 -403.096794 -403.088817 -403.087872 -403.129827  30.378 -1893.788904 -1906.558712 -1917.819989 -1758.268923
40648    gdb_40649                C1CN1C1C2OCOC12       3.39766    1.257130    1.225930   2.1217   72.56 -0.2187  0.0738  0.2925  1098.1196  0.148367 -439.010786 -439.003134 -439.002190 -439.043505  28.880 -1703.484877 -1714.680893 -1724.756805 -1580.882796
40649    gdb_40650                C1NC1C1C2CCCN12       3.17108    1.166010    1.140760   2.9500   82.34 -0.2170  0.0687  0.2857  1206.4931  0.185489 -383.218959 -383.210816 -383.209872 -383.252532  31.290 -1958.177603 -1971.731797 -1983.586697 -1816.258912
40650    gdb_40651                C1OC1C1C2CCCC12       3.15436    1.119750    1.095710   2.0056   82.23 -0.2527  0.0774  0.3300  1237.8074  0.184564 -387.064914 -387.056764 -387.055820 -387.098524  31.326 -2022.388088 -2035.938518 -2047.793418 -1880.852806
40651    gdb_40652                C1OC1C1C2CCCN12       3.22188    1.175940    1.147290   2.7393   78.80 -0.2256  0.0770  0.3027  1181.3196  0.172727 -403.101138 -403.093125 -403.092181 -403.134618  30.493 -1896.514803 -1909.262021 -1920.523925 -1761.275318
40652    gdb_40653                C1OC1C1C2CCOC12       2.75964    1.596050    1.460710   1.6733   73.82 -0.2263  0.0809  0.3072   994.6836  0.160706 -422.980573 -422.972786 -422.971842 -423.013322  29.571 -1833.130119 -1845.130601 -1855.799509 -1704.169489
40653    gdb_40654                C1OC1C1C2COCC12       3.30976    1.162600    1.149220   2.4049   75.32 -0.2523  0.0781  0.3303  1163.1278  0.160753 -422.987429 -422.979696 -422.978752 -423.020206  29.560 -1837.432321 -1849.466688 -1860.135596 -1708.489261
40654    gdb_40655                C1OC1C1C2OCOC12       3.24770    1.364230    1.257360   1.1911   66.48 -0.2364  0.0755  0.3119  1033.4819  0.136080 -458.898696 -458.890964 -458.890020 -458.932062  28.211 -1645.418332 -1655.675594 -1665.158510 -1529.959813
40655    gdb_40656               C1CC1C1C=CC2CC12       3.66679    1.178510    0.994150   0.2028   87.59 -0.2243  0.0221  0.2465  1252.6768  0.184490 -349.935962 -349.928133 -349.927189 -349.968496  31.598 -2078.145401 -2091.897888 -2103.752788 -1936.190942
40656    gdb_40657               C1CC1C1C=CC2NC12       3.70998    1.202240    1.011850   1.4092   84.11 -0.2284  0.0147  0.2431  1219.7080  0.173110 -365.975212 -365.967519 -365.966575 -366.007643  30.773 -1954.170958 -1967.119606 -1978.381510 -1818.529240
40657    gdb_40658               C1CC1C1C=CC2OC12       3.77701    1.209850    1.019960   1.6747   79.95 -0.2444  0.0007  0.2451  1196.2988  0.160328 -385.858885 -385.851276 -385.850332 -385.891305  30.026 -1893.445657 -1905.558463 -1916.227371 -1764.534600
40658    gdb_40659             C1C2C=CC(C12)N1CC1       3.83236    1.207360    1.018980   0.9451   85.17 -0.2292  0.0181  0.2473  1213.6401  0.172523 -365.971125 -365.963481 -365.962537 -366.003423  30.603 -1951.606328 -1964.585724 -1975.847628 -1815.881152
40659    gdb_40660               C1CN1C1C=CC2NC12       3.34472    1.443520    1.234710   2.2177   79.69 -0.2140  0.0084  0.2224  1060.0312  0.161490 -382.004602 -381.997141 -381.996197 -382.036704  29.763 -1824.009276 -1836.214326 -1846.883234 -1694.538481
40660    gdb_40661               C1CN1C1C=CC2OC12       3.41633    1.456950    1.250210   1.3703   75.60 -0.2248 -0.0056  0.2192  1036.3431  0.148710 -401.888411 -401.881038 -401.880094 -401.920492  29.024 -1763.369316 -1774.741034 -1784.816946 -1640.622908
40661    gdb_40662               C1NC1C1C=CC2CN12       3.82606    1.227080    1.031320   2.6539   80.70 -0.2187  0.0101  0.2288  1180.0852  0.161479 -382.011908 -382.004384 -382.003440 -382.044199  29.748 -1828.593856 -1840.759373 -1851.428281 -1699.241661
40662    gdb_40663               C1OC1C1C=CC2CC12       3.78480    1.188230    1.002800   1.6303   80.34 -0.2329  0.0133  0.2462  1202.1761  0.160569 -385.858702 -385.851128 -385.850183 -385.891112  29.841 -1893.330822 -1905.465591 -1916.133872 -1764.413491
40663    gdb_40664               C1OC1C1C=CC2CN12       3.57941    1.333860    1.186800   2.0427   75.57 -0.2247  0.0040  0.2286  1071.9306  0.148841 -401.893601 -401.886240 -401.885295 -401.925621  28.857 -1766.626088 -1778.005336 -1788.080620 -1643.841402
40664    gdb_40665               C1OC1C1C=CC2NC12       3.83255    1.213500    1.021770   1.8399   76.77 -0.2374  0.0057  0.2431  1168.5736  0.149211 -401.898188 -401.890755 -401.889811 -401.930492  29.010 -1769.504471 -1780.838539 -1790.914451 -1646.897998
40665    gdb_40666               C1OC1C1C=CC2OC12       3.90727    1.220280    1.029700   2.6604   72.62 -0.2524 -0.0085  0.2439  1145.9081  0.136396 -421.781055 -421.773703 -421.772759 -421.813353  28.270 -1708.273398 -1718.769741 -1728.252657 -1592.400724
40666    gdb_40667                C1CC1C1CC11CCC1       3.22926    1.022810    0.913140   0.1087   91.03 -0.2391  0.0927  0.3318  1409.4863  0.206268 -351.116956 -351.108012 -351.107068 -351.151266  34.681 -2191.378145 -2206.208065 -2219.248957 -2037.167180
40667    gdb_40668                C1CC1C1CC11CCO1       3.60224    0.986380    0.901860   1.6492   83.87 -0.2180  0.0774  0.2954  1386.3987  0.182259 -387.038802 -387.030056 -387.029112 -387.073091  33.142 -2006.002573 -2019.179007 -2031.033907 -1864.893370
40668    gdb_40669                C1CC1C1CC11COC1       3.52152    0.978390    0.886740   1.9139   83.57 -0.2382  0.0715  0.3097  1392.3880  0.182529 -387.034291 -387.025603 -387.024659 -387.068398  32.845 -2003.171880 -2016.384710 -2028.239610 -1861.948470
40669    gdb_40670                C1CC1C1NC11COC1       4.08533    1.027160    0.936060   1.9427   79.22 -0.2408  0.0615  0.3023  1305.4554  0.171403 -403.080082 -403.071644 -403.070700 -403.113796  31.834 -1883.301974 -1895.782500 -1907.044404 -1748.209326
40670    gdb_40671                C1CC1C1OC11CCC1       3.97919    1.057350    0.961270   1.7062   82.93 -0.2552  0.0772  0.3324  1313.8980  0.182429 -387.049938 -387.041372 -387.040428 -387.083583  32.958 -2012.990514 -2026.279899 -2038.134799 -1871.477194
40671    gdb_40672                C1CC1C1OC11COC1       4.20356    1.047280    0.949440   1.9547   75.44 -0.2511  0.0722  0.3233  1275.0422  0.158659 -422.964819 -422.956505 -422.955560 -422.998279  31.130 -1823.244342 -1834.914127 -1845.582408 -1694.729872
40672    gdb_40673                C1CC1N2CC23COC3       3.92191    1.074430    0.975150   1.8580   79.40 -0.2252  0.0724  0.2976  1269.4848  0.170533 -403.068084 -403.059632 -403.058688 -403.101775  32.060 -1875.773121 -1888.244862 -1899.506766 -1740.666040
40673    gdb_40674                C1CN1C1CC11CCC1       3.66575    1.074270    0.982490   0.9290   87.28 -0.2147  0.0940  0.3087  1314.2581  0.194433 -367.147681 -367.138906 -367.137962 -367.181856  33.712 -2062.054187 -2076.100976 -2088.548872 -1914.135883
40674    gdb_40675                C1CN1C1CC11CCO1       3.69694    1.044000    0.949960   1.1247   80.98 -0.2180  0.0724  0.2904  1313.3317  0.170385 -403.073221 -403.064684 -403.063740 -403.107114  32.137 -1878.996634 -1891.415037 -1902.676941 -1744.016311
40675    gdb_40676                C1CN1C1CC11COC1       3.91702    1.061000    0.965830   2.5748   79.61 -0.2253  0.0712  0.2965  1276.4643  0.170782 -403.064530 -403.056067 -403.055123 -403.098256  31.841 -1873.542954 -1886.007792 -1897.269696 -1738.457836
40676    gdb_40677                C1NC1C1NC11CCC1       3.47976    1.005140    0.909930   0.1860   84.06 -0.2325  0.0764  0.3090  1376.7481  0.183874 -383.203151 -383.194554 -383.193609 -383.237116  32.867 -1948.257940 -1961.527246 -1973.381518 -1806.585233
40677    gdb_40678                C1NC1C1NC11COC1       3.84797    0.954980    0.879840   1.8283   76.62 -0.2398  0.0606  0.3004  1364.4209  0.159940 -419.118731 -419.110329 -419.109385 -419.152703  31.105 -1758.950398 -1770.564334 -1781.233242 -1630.397021
40678    gdb_40679                C1NC1C1OC11CCC1       3.74438    0.976060    0.899360   1.6913   80.39 -0.2495  0.0701  0.3196  1376.8235  0.171071 -403.088910 -403.080402 -403.079458 -403.122818  32.185 -1888.841623 -1901.278224 -1912.540128 -1753.870712
40679    gdb_40680                C1NC1C1OC11COC1       4.13152    0.935500    0.873800   2.1878   73.00 -0.2516  0.0644  0.3160  1358.8237  0.147206 -439.003296 -438.995006 -438.994062 -439.037117  30.398 -1698.784835 -1709.580500 -1719.656412 -1576.874269
40680    gdb_40681                C1OC1C1CC11CCC1       3.65174    0.973130    0.895020   1.7149   84.08 -0.2519  0.0808  0.3328  1390.8699  0.182332 -387.040457 -387.031742 -387.030798 -387.074712  32.923 -2007.041101 -2020.236988 -2032.091888 -1865.910562
40681    gdb_40682                C1OC1C1CC11CCO1       3.56677    1.029910    0.928370   1.9876   76.80 -0.2262  0.0714  0.2976  1313.3068  0.158364 -422.961640 -422.953162 -422.952218 -422.995800  31.356 -1821.249491 -1832.816365 -1843.485273 -1693.174277
40682    gdb_40683                C1OC1C1CC11COC1       3.56339    1.003680    0.904320   3.0943   76.53 -0.2437  0.0666  0.3103  1330.0912  0.158645 -422.956820 -422.948398 -422.947454 -422.990765  31.061 -1818.224898 -1829.826912 -1840.495820 -1690.014769
40683    gdb_40684                C1OC1C1NC11CCC1       3.46448    1.023730    0.922330   1.6147   80.43 -0.2437  0.0724  0.3161  1342.9485  0.171080 -403.085069 -403.076575 -403.075631 -403.118995  32.081 -1886.431361 -1898.876747 -1910.138651 -1751.471745
40684    gdb_40685                C1OC1C1NC11COC1       3.83047    0.972120    0.891120   2.6616   73.01 -0.2478  0.0549  0.3027  1330.5813  0.147172 -439.000071 -438.991785 -438.990841 -439.033950  30.304 -1696.761118 -1707.559293 -1717.635205 -1574.886948
40685    gdb_40686                C1OC1C1OC11CCC1       3.72821    0.991340    0.909120   0.4175   76.77 -0.2620  0.0604  0.3225  1344.8337  0.158300 -422.969984 -422.961594 -422.960650 -423.003803  31.379 -1826.485426 -1838.107520 -1848.776428 -1698.196231
40686    gdb_40687                C1OC1C1OC11COC1       4.12756    0.947490    0.881390   1.6695   69.40 -0.2574  0.0555  0.3129  1328.4675  0.134355 -458.883825 -458.875628 -458.874684 -458.917651  29.619 -1636.086645 -1646.052116 -1655.535032 -1520.916781
40687    gdb_40688              C1C(C1N1CC1)N1CC1       4.13765    0.876520    0.770080   0.6570   85.90 -0.2282  0.0830  0.3111  1526.3528  0.182223 -383.183212 -383.174419 -383.173475 -383.217431  33.318 -1935.746038 -1948.892352 -1960.747252 -1794.232719
40688    gdb_40689                C1CC1C1CC1C1CC1       3.14428    0.947010    0.794160   0.0497   91.30 -0.2363  0.0816  0.3179  1532.5805  0.206101 -351.112170 -351.103010 -351.102066 -351.147044  35.255 -2188.374887 -2203.069265 -2216.110157 -2034.517837
40689    gdb_40690                C1CC1C1CC1C1CO1       3.28826    1.032010    0.916260   1.6185   83.52 -0.2438  0.0854  0.3292  1365.1355  0.182439 -387.037159 -387.028375 -387.027431 -387.071353  33.289 -2004.971576 -2018.124165 -2029.979065 -1863.802759
40690    gdb_40691                C1CC1C1CC1N1CC1       3.26119    0.992430    0.836830   1.0884   88.60 -0.2296  0.0837  0.3132  1458.2208  0.194302 -367.147974 -367.139051 -367.138107 -367.182364  34.182 -2062.238047 -2076.191965 -2088.639861 -1914.454658
40691    gdb_40692                C1CC1C1CN1C1CC1       3.39622    1.001030    0.901280   1.3154   87.36 -0.2224  0.0945  0.3169  1403.4006  0.194337 -367.146957 -367.138066 -367.137122 -367.181277  34.225 -2061.599871 -2075.573869 -2088.021765 -1913.772556
40692    gdb_40693                C1CC1C1NC1C1CN1       3.29344    1.144090    0.985030   2.6705   82.35 -0.2311  0.0669  0.2979  1277.7223  0.184384 -383.197687 -383.189014 -383.188070 -383.231907  32.852 -1944.829231 -1958.050846 -1969.905746 -1803.316539
40693    gdb_40694                C1CC1C1NC1C1CO1       3.58825    0.961560    0.872400   2.5432   79.66 -0.2452  0.0716  0.3167  1389.6292  0.171265 -403.078879 -403.070250 -403.069306 -403.113068  32.369 -1882.547080 -1894.907753 -1906.169657 -1747.752500
40694    gdb_40695                C1CC1C1OC1C1CC1       3.61719    0.961320    0.887570   1.7650   83.43 -0.2512  0.0903  0.3415  1412.0606  0.182371 -387.041106 -387.032303 -387.031359 -387.075412  33.391 -2007.448354 -2020.589020 -2032.443920 -1866.349818
40695    gdb_40696                C1CC1C1OC1C1CN1       3.65367    0.990980    0.915060   1.7427   79.88 -0.2426  0.0876  0.3302  1360.0001  0.171637 -403.082673 -403.074146 -403.073202 -403.116465  32.197 -1884.927849 -1897.352528 -1908.614432 -1749.884148
40696    gdb_40697                C1CC1C1OC1C1CO1       3.11606    1.273070    1.056580   1.9269   75.53 -0.2590  0.0768  0.3358  1184.9307  0.158283 -422.959346 -422.950790 -422.949846 -422.993595  31.535 -1819.809985 -1831.327913 -1841.996821 -1691.790619
40697    gdb_40698                C1CC1N1CC1C1CN1       3.24127    1.159590    0.992680   1.0433   82.50 -0.2161  0.0681  0.2842  1268.7593  0.183237 -383.181284 -383.172559 -383.171615 -383.215732  33.204 -1934.536201 -1947.725185 -1959.580085 -1793.166581
40698    gdb_40699                C1CC1N1CC1C1CO1       3.20228    1.232570    1.037850   1.4897   79.19 -0.2136  0.0886  0.3023  1211.2382  0.170406 -403.065699 -403.057101 -403.056157 -403.099676  32.443 -1874.276512 -1886.656637 -1897.918541 -1739.348899
40699    gdb_40700                C1NC1C1NC1C1CN1       3.59336    0.990300    0.904160   1.5682   79.91 -0.2331  0.0670  0.3001  1358.8481  0.173258 -399.239874 -399.231379 -399.230435 -399.273817  31.970 -1822.697782 -1835.141913 -1846.403817 -1687.388644
40700    gdb_40701                C1NC1C1NC1C1CO1       3.30841    1.076110    0.940170   1.6319   76.68 -0.2375  0.0704  0.3079  1298.6174  0.160203 -419.118667 -419.110233 -419.109288 -419.152573  31.347 -1758.910237 -1770.504093 -1781.172374 -1630.315445
40701    gdb_40702                C1NC1C1OC1C1CN1       3.70369    0.996330    0.917170   0.5192   76.23 -0.2451  0.0729  0.3180  1331.8923  0.160490 -419.121982 -419.113595 -419.112651 -419.155748  31.232 -1760.990429 -1772.613779 -1783.282687 -1632.307786
40702    gdb_40703                C1NC1C1OC1C1CO1       3.40996    1.072110    0.949000   1.1559   73.04 -0.2487  0.0715  0.3202  1278.4834  0.147376 -439.001863 -438.993514 -438.992570 -439.035742  30.603 -1697.885614 -1708.644256 -1718.720168 -1576.011444
40703    gdb_40704                C1OC1C1CC1C1CO1       3.37152    1.051220    0.926670   2.3677   76.38 -0.2551  0.0824  0.3375  1308.8712  0.158639 -422.960378 -422.951884 -422.950940 -422.994336  31.485 -1820.457575 -1832.014408 -1842.683316 -1692.255604
40704    gdb_40705                C1OC1C1CC1N1CC1       3.27974    1.026070    0.853380   1.8838   81.51 -0.2382  0.0819  0.3201  1391.9187  0.170425 -403.071534 -403.062883 -403.061939 -403.105720  32.416 -1877.938027 -1890.284894 -1901.546798 -1743.141563
40705    gdb_40706                C1OC1C1NC1C1CO1       3.38491    1.074430    0.940650   3.0769   73.09 -0.2550  0.0640  0.3190  1278.3484  0.147320 -438.999693 -438.991353 -438.990409 -439.033557  30.591 -1696.523920 -1707.288209 -1717.364121 -1574.640337
40706    gdb_40707                C1OC1C1OC1C1CO1       3.48690    1.071240    0.949260   1.7004   69.46 -0.2648  0.0615  0.3263  1257.8518  0.134493 -458.882158 -458.873908 -458.872964 -458.915967  29.840 -1635.040588 -1644.972800 -1654.455716 -1519.860056
40707    gdb_40708              C1OC1C1CC2(CC2)C1       5.38189    0.804920    0.770620   1.7487   84.18 -0.2585  0.0847  0.3432  1534.0168  0.182354 -387.040426 -387.031834 -387.030890 -387.074358  32.949 -2007.021648 -2020.294718 -2032.149618 -1865.688423
40708    gdb_40709              C1NC1C1CC2(CC2)O1       4.14580    1.014060    0.980950   0.9578   78.98 -0.2230  0.0717  0.2946  1293.8785  0.171238 -403.081589 -403.073204 -403.072259 -403.115463  32.137 -1884.247630 -1896.761414 -1908.022691 -1749.255384
40709    gdb_40710              C1OC1C1CC2(CC2)O1       3.78268    1.130370    1.070120   1.5256   75.73 -0.2298  0.0730  0.3028  1202.4292  0.158430 -422.966157 -422.957944 -422.957000 -422.999712  31.269 -1824.083949 -1835.817113 -1846.486021 -1695.629092
40710    gdb_40711              C1CC1C2CC3(C2)CC3       5.12992    0.806430    0.769840   0.1519   91.46 -0.2583  0.0852  0.3435  1584.9846  0.206343 -351.118014 -351.109205 -351.108260 -351.151917  34.679 -2192.042049 -2206.956683 -2219.996948 -2037.575689
40711    gdb_40712              C1CC1C1CC2(CC2)O1       5.13239    0.869090    0.829920   1.5368   84.31 -0.2222  0.0838  0.3059  1473.3624  0.182162 -387.044690 -387.036098 -387.035154 -387.078615  33.266 -2009.697346 -2022.970417 -2034.825317 -1868.359729
40712    gdb_40713              C1CC1C1CC2(CO2)C1       5.38331    0.805920    0.767540   1.8595   83.85 -0.2552  0.0722  0.3274  1536.8397  0.182368 -387.044769 -387.036238 -387.035294 -387.078464  33.040 -2009.746920 -2023.058268 -2034.913168 -1868.264975
40713    gdb_40714              C1CC1N1CC2(CN2)C1       5.45739    0.854900    0.812970   1.8611   85.26 -0.2134  0.0779  0.2913  1477.2725  0.183111 -383.195637 -383.187111 -383.186167 -383.229248  32.872 -1943.542838 -1956.856696 -1968.711596 -1801.647992
40714    gdb_40715              C1CC1N1CC2(CO2)C1       5.58489    0.855350    0.812120   2.2395   81.45 -0.2177  0.0801  0.2977  1456.1224  0.170264 -403.078458 -403.070024 -403.069080 -403.112026  32.182 -1882.282899 -1894.765936 -1906.027840 -1747.098635
40715    gdb_40716              C1CC12CC(C2)N3CC3       4.64909    0.904050    0.894270   1.0224   87.39 -0.2222  0.0882  0.3105  1416.7063  0.194540 -367.150836 -367.142252 -367.141308 -367.184423  33.715 -2064.033978 -2078.200621 -2090.648517 -1915.746699
40716    gdb_40717              C1CN1C1CC2(CO2)C1       4.78941    0.911300    0.900830   1.4978   79.89 -0.2294  0.0726  0.3021  1363.8310  0.170645 -403.077015 -403.068736 -403.067792 -403.110320  32.041 -1881.377404 -1893.957704 -1905.219608 -1746.028105
40717    gdb_40718              C1OC1C1CC2(CO2)C1       5.65986    0.804740    0.768680   1.9726   76.68 -0.2622  0.0703  0.3325  1485.4209  0.158374 -422.966926 -422.958616 -422.957672 -423.000634  31.303 -1824.566504 -1836.238799 -1846.907707 -1696.207655
40718    gdb_40719                C1CC1C1CC2CC1C2       3.83467    1.096300    1.028040   0.1084   89.29 -0.2624  0.0930  0.3554  1285.3757  0.209032 -351.134224 -351.126478 -351.125534 -351.166604  31.982 -2202.213970 -2217.795646 -2230.836538 -2046.791913
40719    gdb_40720                C1CC1C1CC2CC1O2       3.99230    1.115990    1.045680   1.5514   81.90 -0.2396  0.0915  0.3311  1236.2024  0.184763 -387.056044 -387.048439 -387.047495 -387.088399  30.710 -2016.822084 -2030.714505 -2042.569405 -1874.499277
40720    gdb_40721                C1CC1C1OC2CC1C2       3.87884    1.232640    1.217630   1.5219   81.58 -0.2376  0.0917  0.3294  1134.7193  0.184970 -387.053325 -387.045883 -387.044939 -387.085291  30.513 -2015.115887 -2029.110592 -2040.965492 -1872.548979
40721    gdb_40722                C1CN1C1CC2CC1O2       4.05880    1.180130    1.099700   2.5464   79.10 -0.2325  0.0874  0.3199  1173.5318  0.172777 -403.088335 -403.080920 -403.079975 -403.120484  29.691 -1888.480805 -1901.603274 -1912.864550 -1752.406106
40722    gdb_40723                C1NC1C1OC2CC1C2       4.10452    1.135110    1.071850   1.6451   78.92 -0.2372  0.0780  0.3152  1198.5273  0.173616 -403.094325 -403.086934 -403.085990 -403.126563  29.697 -1892.239584 -1905.377113 -1916.639017 -1756.220733
40723    gdb_40724                C1OC1C1CC2CC1C2       3.95910    1.103990    1.037470   1.7915   82.18 -0.2601  0.0896  0.3498  1234.4692  0.185150 -387.057162 -387.049657 -387.048713 -387.089516  30.207 -2017.523639 -2031.478811 -2043.333711 -1875.200205
40724    gdb_40725                C1OC1C1CC2CC1O2       4.12687    1.125540    1.056590   2.5828   74.72 -0.2493  0.0837  0.3331  1184.6376  0.160846 -422.978942 -422.971582 -422.970637 -423.011212  28.956 -1832.106652 -1844.375080 -1855.043361 -1702.845445
40725    gdb_40726                C1OC1C1OC2CC1C2       4.16296    1.137620    1.076100   1.3662   75.21 -0.2437  0.0804  0.3240  1175.0741  0.160765 -422.975690 -422.968386 -422.967442 -423.007957  28.922 -1830.065993 -1842.369562 -1853.038470 -1700.802904
40726    gdb_40727                C1CC1C1CC2CC2C1       3.48762    1.089250    1.019960   0.1883   88.47 -0.2606  0.0823  0.3429  1301.6963  0.208207 -351.142822 -351.134538 -351.133593 -351.175916  33.235 -2207.609292 -2222.853369 -2235.893633 -2052.635277
40727    gdb_40728                C1CC1C1CC2CC2O1       3.84350    1.099070    1.014400   1.3094   81.92 -0.2250  0.0865  0.3115  1265.6956  0.183787 -387.063734 -387.055561 -387.054617 -387.097611  31.833 -2021.647628 -2035.183624 -2047.038524 -1880.279890
40728    gdb_40729                C1CC1C1CC2OC2C1       3.47706    1.153640    1.082580   1.7504   81.32 -0.2543  0.0902  0.3446  1218.4006  0.184287 -387.073900 -387.065995 -387.065051 -387.106488  31.468 -2028.026884 -2041.731053 -2053.585953 -1885.850288
40729    gdb_40730                C1CC1C1OC2CC2O1       3.93823    1.206680    1.151710   0.9129   74.64 -0.2445  0.0906  0.3351  1140.8516  0.159824 -422.987440 -422.979735 -422.978791 -423.020078  30.107 -1837.439223 -1849.491161 -1860.160069 -1708.408940
40730    gdb_40731              C1C2CC(CC12)N1CC1       4.20246    1.050520    0.946320   0.8394   86.01 -0.2306  0.0830  0.3135  1317.5103  0.196552 -367.181516 -367.173527 -367.172583 -367.214132  32.115 -2083.285954 -2097.825965 -2110.273861 -1934.389364
40731    gdb_40732                C1CN1C1CC2OC2C1       4.31812    1.057680    0.942670   2.8097   78.89 -0.2343  0.0746  0.3089  1277.5652  0.172134 -403.104476 -403.096594 -403.095650 -403.137710  30.590 -1898.609428 -1911.438850 -1922.700754 -1763.215576
40732    gdb_40733                C1NC1C1CC2CC2O1       3.17647    1.347360    1.295630   1.8546   77.83 -0.2245  0.0744  0.2990  1085.2616  0.173151 -403.104839 -403.097085 -403.096141 -403.137398  30.517 -1898.837214 -1911.746957 -1923.008861 -1763.019793
40733    gdb_40734                C1NC1C1OC2CC2O1       4.83617    1.068630    0.967500   1.0948   72.02 -0.2452  0.0772  0.3224  1235.4953  0.148330 -439.026386 -439.018729 -439.017785 -439.059165  29.364 -1713.274018 -1724.466896 -1734.542808 -1590.709587
40734    gdb_40735                C1OC1C1CC2CC2C1       3.61635    1.092150    1.024410   1.8183   81.34 -0.2614  0.0790  0.3404  1253.8501  0.184320 -387.065954 -387.057908 -387.056964 -387.099006  31.464 -2023.040698 -2036.656388 -2048.511288 -1881.155265
40735    gdb_40736                C1OC1C1CC2CC2O1       3.15976    1.390660    1.330820   1.4679   73.96 -0.2315  0.0862  0.3177  1049.3963  0.160430 -422.987752 -422.980129 -422.979185 -423.020149  29.703 -1837.635006 -1849.738400 -1860.407308 -1708.453493
40736    gdb_40737                C1OC1C1CC2OC2C1       3.59985    1.160350    1.091530   2.6407   74.14 -0.2590  0.0878  0.3468  1168.9335  0.160388 -422.997079 -422.989407 -422.988462 -423.029624  29.717 -1843.487783 -1855.560428 -1866.228709 -1714.399141
40737    gdb_40738                C1OC1C1OC2CC2O1       4.20787    1.173570    1.107510   2.3355   67.26 -0.2498  0.0853  0.3352  1122.6707  0.135658 -458.904870 -458.897338 -458.896394 -458.937674  28.438 -1649.292572 -1659.675336 -1669.158252 -1533.481394
40738    gdb_40739                C1CC1C1CC2CCC12       3.73991    1.050150    0.941330   0.0837   89.55 -0.2576  0.0799  0.3375  1356.1457  0.207497 -351.114647 -351.106274 -351.105329 -351.148263  33.143 -2189.929226 -2205.117454 -2218.157719 -2035.282771
40739    gdb_40740                C1CC1C1CC2COC12       3.70921    1.114810    0.996030   1.6078   82.51 -0.2378  0.0724  0.3101  1272.0538  0.183800 -387.039145 -387.031086 -387.030141 -387.072344  31.338 -2006.217809 -2019.825342 -2031.679614 -1864.424620
40740    gdb_40741                C1CC1C1CC2OCC12       3.61263    1.114080    0.991020   1.7615   82.12 -0.2376  0.0749  0.3125  1269.4584  0.183768 -387.037308 -387.029236 -387.028292 -387.070734  31.379 -2005.065075 -2018.664450 -2030.519350 -1863.414331
40741    gdb_40742                C1CC1C1OC2CCC12       3.26478    1.303050    1.217710   1.5974   81.27 -0.2375  0.0779  0.3153  1135.5063  0.183762 -387.041942 -387.033957 -387.033013 -387.074802  31.421 -2007.972952 -2021.626920 -2033.481820 -1865.967037
40742    gdb_40743                C1CC1C1OC2COC12       3.79078    1.164570    1.049460   0.9841   75.75 -0.2433  0.0609  0.3042  1199.7841  0.159858 -422.964039 -422.956285 -422.955340 -422.996888  29.759 -1822.754885 -1834.776075 -1845.444356 -1693.857007
40743    gdb_40744                C1CC1N1CC2OCC12       4.13927    1.088420    0.965480   2.0116   80.16 -0.2148  0.0747  0.2894  1266.6057  0.171474 -403.074810 -403.066853 -403.065908 -403.107826  30.739 -1879.993746 -1892.776104 -1904.037381 -1744.463097
40744    gdb_40745                C1CN1C1CC2CCC12       3.42931    1.220460    1.122200   0.9820   85.28 -0.2217  0.0798  0.3016  1197.6169  0.195963 -367.147098 -367.139005 -367.138061 -367.180125  32.098 -2061.688350 -2076.163100 -2088.610996 -1913.049665
40745    gdb_40746                C1CN1C1CC2COC12       3.44675    1.320440    1.192840   2.3155   78.34 -0.2229  0.0723  0.2952  1112.6030  0.172057 -403.070172 -403.062376 -403.061431 -403.102826  30.358 -1877.083359 -1889.966747 -1901.228023 -1741.325552
40746    gdb_40747                C1CN1C1CC2OCC12       3.24742    1.366430    1.247120   1.2392   77.92 -0.2277  0.0751  0.3028  1085.7232  0.172231 -403.070096 -403.062342 -403.061398 -403.102767  30.333 -1877.035669 -1889.945411 -1901.207315 -1741.288529
40747    gdb_40748                C1NC1C1NC2COC12       3.87704    1.137310    1.016200   1.7106   75.60 -0.2272  0.0694  0.2966  1214.2596  0.161233 -419.119841 -419.112069 -419.111125 -419.152741  29.851 -1759.646933 -1771.656200 -1782.325108 -1630.420867
40748    gdb_40749                C1NC1C1OC2CCC12       3.75730    1.131570    1.014900   1.5903   78.96 -0.2388  0.0651  0.3038  1238.1924  0.172561 -403.081582 -403.073644 -403.072700 -403.114864  30.540 -1884.243237 -1897.037518 -1908.299422 -1748.879506
40749    gdb_40750                C1NC1C1OC2COC12       3.85341    1.171620    1.053680   0.7573   71.98 -0.2437  0.0551  0.2988  1172.6931  0.148752 -439.003427 -438.995817 -438.994873 -439.036244  28.788 -1698.867038 -1710.089409 -1720.165321 -1576.326453
40750    gdb_40751                C1OC1C1CC2CCC12       3.85221    1.059230    0.947590   1.7475   82.35 -0.2559  0.0775  0.3334  1304.7197  0.183593 -387.036749 -387.028620 -387.027676 -387.070278  31.394 -2004.714297 -2018.277904 -2030.132805 -1863.128187
40751    gdb_40752                C1OC1C1CC2COC12       3.83934    1.122090    1.002090   3.1666   75.19 -0.2456  0.0660  0.3117  1222.3304  0.159922 -422.960922 -422.953125 -422.952180 -422.993980  29.572 -1820.798940 -1832.793147 -1843.461427 -1692.032210
40752    gdb_40753                C1OC1C1CC2OCC12       3.68747    1.138000    1.007370   1.6889   74.98 -0.2441  0.0704  0.3145  1211.4089  0.159908 -422.959204 -422.951376 -422.950432 -422.992626  29.592 -1819.720879 -1831.695633 -1842.364541 -1691.182563
40753    gdb_40754                C1OC1C1NC2COC12       3.94564    1.138090    1.017970   3.3138   71.88 -0.2342  0.0610  0.2952  1192.3752  0.148392 -439.000479 -438.992811 -438.991867 -439.033305  29.082 -1697.017142 -1708.203117 -1718.279029 -1574.482204
40754    gdb_40755                C1OC1C1OC2CCC12       3.79119    1.139840    1.020640   1.0291   75.26 -0.2452  0.0578  0.3030  1212.6809  0.159740 -422.962417 -422.954566 -422.953622 -422.995777  29.753 -1821.737066 -1833.697387 -1844.366295 -1693.159844
40755    gdb_40756                C1OC1C1OC2COC12       3.91860    1.172440    1.055220   1.9452   68.27 -0.2542  0.0450  0.2992  1151.2360  0.135925 -458.883390 -458.875893 -458.874948 -458.916113  28.001 -1635.813679 -1646.218406 -1655.700694 -1519.951672
40756    gdb_40757                C1OC1C1CCC11CC1       2.65871    1.322630    0.997010   1.7651   83.03 -0.2599  0.0848  0.3446  1249.2960  0.182415 -387.040696 -387.032048 -387.031104 -387.074736  32.960 -2007.191075 -2020.429005 -2032.283905 -1865.925622
40757    gdb_40758                C1NC1C1OCC11CC1       2.75191    1.303660    0.995860   1.6669   79.40 -0.2408  0.0655  0.3063  1238.1001  0.171400 -403.079862 -403.071369 -403.070425 -403.113690  32.027 -1883.163922 -1895.609935 -1906.871839 -1748.142810
40758    gdb_40759                C1OC1C1OCC11CC1       2.74628    1.332540    1.010540   0.8344   75.74 -0.2470  0.0574  0.3044  1206.2889  0.158585 -422.960970 -422.952574 -422.951630 -422.994811  31.242 -1820.829060 -1832.447389 -1843.116297 -1692.553670
40759    gdb_40760                C1OC1C1COC11CC1       2.85159    1.289580    0.999520   1.8007   75.66 -0.2293  0.0761  0.3055  1213.3094  0.158347 -422.961356 -422.952928 -422.951984 -422.995382  31.405 -1821.071279 -1832.669527 -1843.338435 -1692.911978
40760    gdb_40761                C1CC1C1CCC11CC1       2.63774    1.273060    0.972120   0.1652   90.10 -0.2546  0.0850  0.3396  1312.2632  0.206216 -351.118153 -351.109263 -351.108319 -351.152153  34.775 -2192.129273 -2206.993079 -2220.033971 -2037.723781
40761    gdb_40762                C1CC1C1CCC11CO1       2.69085    1.285180    0.975480   1.8050   82.79 -0.2490  0.0724  0.3214  1270.8059  0.182369 -387.045115 -387.036516 -387.035572 -387.078892  33.078 -2009.964038 -2023.232716 -2035.087616 -1868.533549
40762    gdb_40763                C1CC1C1COC11CC1       2.82711    1.243610    0.972370   1.7784   82.61 -0.2229  0.0827  0.3056  1277.5096  0.182345 -387.039501 -387.030863 -387.029919 -387.073413  33.151 -2006.441202 -2019.685407 -2031.540307 -1865.095427
40763    gdb_40764                C1CC1C1OCC11CC1       3.03358    1.269460    1.085080   1.6451   82.36 -0.2425  0.0721  0.3146  1208.9932  0.182648 -387.040072 -387.031530 -387.030585 -387.073673  32.847 -2006.799510 -2020.103956 -2031.958228 -1865.258580
40764    gdb_40765                C1CC1C1OCC11CN1       3.08044    1.265900    1.081510   1.8631   78.73 -0.2451  0.0613  0.3064  1188.2889  0.171437 -403.081671 -403.073295 -403.072351 -403.115143  31.929 -1884.299085 -1896.818517 -1908.080421 -1749.054581
40765    gdb_40766                C1CC1C1OCC11CO1       3.13092    1.257520    1.075130   1.6887   74.96 -0.2540  0.0677  0.3216  1175.6341  0.158603 -422.964514 -422.956218 -422.955273 -422.997991  31.233 -1823.052952 -1834.734032 -1845.402313 -1694.549149
40766    gdb_40767                C1CN1C1CCC11CC1       2.80020    1.328500    1.083430   1.1155   86.64 -0.2234  0.0884  0.3118  1217.7076  0.194748 -367.151162 -367.142557 -367.141613 -367.184604  33.681 -2064.238546 -2078.392012 -2090.839908 -1915.860278
40767    gdb_40768                C1CN1C1CCC11CN1       2.83283    1.326700    1.080600   2.1893   82.95 -0.2311  0.0807  0.3118  1197.2905  0.183699 -383.194475 -383.186042 -383.185098 -383.227811  32.707 -1942.813672 -1956.185889 -1968.040789 -1800.746262
40768    gdb_40769                C1CN1C1CCC11CO1       2.88839    1.313970    1.073740   2.7193   79.17 -0.2311  0.0710  0.3021  1186.1017  0.170829 -403.076939 -403.068616 -403.067671 -403.110200  32.002 -1881.329713 -1893.882403 -1905.143679 -1745.952804
40769    gdb_40770                C1CN1C1COC11CC1       2.87898    1.326680    1.022710   2.4236   79.75 -0.2251  0.0771  0.3022  1211.6667  0.170391 -403.072717 -403.064258 -403.063314 -403.106455  32.166 -1878.680370 -1891.147719 -1902.409623 -1743.602782
40770    gdb_40771                C1NC1C1OCC11CN1       2.75852    1.326320    1.003450   2.3980   75.74 -0.2414  0.0585  0.2998  1207.8076  0.160255 -419.121839 -419.113526 -419.112582 -419.155507  31.084 -1760.900696 -1772.570480 -1783.239388 -1632.156557
40771    gdb_40772                C1NC1C1OCC11CO1       2.84117    1.293390    0.988980   2.8104   72.28 -0.2515  0.0614  0.3129  1205.6801  0.147334 -439.003135 -438.994903 -438.993959 -439.036841  30.400 -1698.683806 -1709.515866 -1719.591778 -1576.701076
40772    gdb_40773                C1OC1C1CCC11CO1       2.73344    1.318710    0.993250   3.0500   75.83 -0.2559  0.0685  0.3244  1215.3411  0.158411 -422.966251 -422.957867 -422.956923 -423.000144  31.312 -1824.142935 -1835.768794 -1846.437702 -1695.900176
40773    gdb_40774                C1OC1C1OCC11CN1       2.75856    1.355470    1.018660   0.9943   72.16 -0.2483  0.0503  0.2986  1176.1305  0.147442 -439.002639 -438.994435 -438.993491 -439.036254  30.297 -1698.372561 -1709.222192 -1719.298104 -1576.332728
40774    gdb_40775                C1OC1C1OCC11CO1       2.82215    1.331320    1.007790   1.6883   68.61 -0.2596  0.0518  0.3115  1170.2796  0.134528 -458.884086 -458.875956 -458.875012 -458.917782  29.613 -1636.250425 -1646.257939 -1655.740855 -1520.998985
40775    gdb_40776                C1CC1C1CCC2CC12       3.51797    1.108740    0.949520   0.1223   88.95 -0.2551  0.0862  0.3413  1332.2027  0.208384 -351.146631 -351.138430 -351.137486 -351.179566  33.135 -2209.999474 -2225.295634 -2238.336526 -2054.925685
40776    gdb_40777                C1CC1C1CCC2OC12       3.69691    1.121680    0.963050   1.6976   81.83 -0.2509  0.0889  0.3398  1283.4483  0.184190 -387.074517 -387.066487 -387.065543 -387.107503  31.568 -2028.414057 -2042.039788 -2053.894688 -1886.487209
40777    gdb_40778                C1CC1C1COC2CC12       3.66666    1.122080    0.962590   1.4733   81.39 -0.2261  0.0833  0.3093  1278.7125  0.184215 -387.061324 -387.053320 -387.052376 -387.094194  31.681 -2020.135331 -2033.777377 -2045.632277 -1878.135692
40778    gdb_40779                C1CC1C1OCC2CC12       3.44720    1.278820    1.138840   1.4863   81.59 -0.2482  0.0868  0.3350  1163.3528  0.184573 -387.068876 -387.061018 -387.060074 -387.101317  31.364 -2024.874279 -2038.607941 -2050.462841 -1882.605439
40779    gdb_40780                C1CC1C1OCC2NC12       3.72964    1.180630    1.004380   2.6498   79.46 -0.2369  0.0757  0.3126  1231.1175  0.172812 -403.109012 -403.101153 -403.100208 -403.141773  30.721 -1901.455809 -1914.299663 -1925.560940 -1765.765145
40780    gdb_40781                C1CC1C1OCC2OC12       3.45774    1.351680    1.196060   2.1235   74.62 -0.2526  0.0905  0.3431  1093.5574  0.160197 -422.991732 -422.984067 -422.983123 -423.024205  29.783 -1840.132492 -1852.209530 -1862.878438 -1710.998670
40781    gdb_40782                C1CN1C1CCC2NC12       3.38885    1.313620    1.142610   2.2253   81.75 -0.2141  0.0737  0.2878  1147.8803  0.185559 -383.220873 -383.213055 -383.212110 -383.253355  31.254 -1959.378655 -1973.136790 -1984.991062 -1816.775352
40782    gdb_40783                C1CN1C1CCC2OC12       3.75961    1.188770    1.009970   2.7163   79.05 -0.2343  0.0811  0.3155  1218.7972  0.172282 -403.107069 -403.099262 -403.098318 -403.139692  30.533 -1900.236559 -1913.113044 -1924.374948 -1764.459299
40783    gdb_40784              C1C2OCC(C12)N1CC1       3.68209    1.206760    1.039380   2.2211   78.86 -0.2261  0.0877  0.3138  1201.0392  0.172193 -403.095737 -403.087920 -403.086976 -403.128353  30.651 -1893.125627 -1905.995837 -1917.257741 -1757.343975
40784    gdb_40785                C1NC1C1OCC2CC12       3.74455    1.166630    0.997550   1.1473   78.95 -0.2444  0.0814  0.3257  1232.8514  0.173171 -403.110067 -403.102238 -403.101294 -403.142879  30.553 -1902.117831 -1914.980510 -1926.242414 -1766.459170
40785    gdb_40786                C1NC1C1OCC2NC12       3.78175    1.191550    1.009820   1.8183   75.75 -0.2347  0.0759  0.3106  1202.4362  0.161710 -419.149604 -419.141865 -419.140921 -419.182400  29.766 -1778.323483 -1790.353458 -1801.022366 -1649.032156
40786    gdb_40787                C1NC1C1OCC2OC12       3.86085    1.196680    1.016060   0.6637   71.91 -0.2479  0.0802  0.3281  1180.6265  0.148849 -439.032884 -439.025231 -439.024286 -439.065670  28.997 -1717.351571 -1728.546959 -1738.622244 -1594.791533
40787    gdb_40788                C1OC1C1CCC2CC12       3.62092    1.118840    0.957080   1.8009   81.82 -0.2574  0.0847  0.3421  1280.3276  0.184499 -387.069582 -387.061624 -387.060680 -387.102410  31.375 -2025.317300 -2038.988212 -2050.843112 -1883.291306
40788    gdb_40789                C1OC1C1CCC2CN12       3.39084    1.369830    1.176560   1.3343   77.47 -0.2302  0.0880  0.3181  1104.3785  0.172998 -403.106984 -403.099272 -403.098327 -403.139397  30.345 -1900.183221 -1913.119319 -1924.380595 -1764.274184
40789    gdb_40790                C1OC1C1CCC2OC12       3.81649    1.133290    0.972480   2.6027   74.64 -0.2597  0.0872  0.3469  1230.6413  0.160321 -422.997106 -422.989335 -422.988391 -423.029932  29.795 -1843.504725 -1855.515248 -1866.184156 -1714.592414
40790    gdb_40791                C1OC1C1COC2CC12       3.77758    1.131130    0.969540   0.7611   74.39 -0.2341  0.0841  0.3182  1227.4597  0.160264 -422.983448 -422.975684 -422.974740 -423.016234  29.926 -1834.934207 -1846.949122 -1857.618030 -1705.996796
40791    gdb_40792                C1OC1C1OCC2CC12       3.78779    1.172030    1.001740   1.4414   75.24 -0.2552  0.0819  0.3372  1208.4934  0.160376 -422.991134 -422.983409 -422.982465 -423.023884  29.761 -1839.757242 -1851.796629 -1862.465537 -1710.797239
40792    gdb_40793                C1OC1C1OCC2NC12       3.83260    1.196300    1.014610   2.3208   72.05 -0.2434  0.0713  0.3146  1178.1976  0.148872 -439.030657 -439.023019 -439.022075 -439.063401  28.994 -1715.954108 -1727.158909 -1737.234821 -1593.367715
40793    gdb_40794                C1OC1C1OCC2OC12       3.91542    1.200590    1.020390   2.2004   68.21 -0.2611  0.0788  0.3399  1157.0439  0.136006 -458.913385 -458.905832 -458.904888 -458.946121  28.223 -1654.635811 -1665.005398 -1674.488314 -1538.781962
40794    gdb_40795                 C1CC1C1CC=CCO1       3.74344    1.085940    0.900320   0.9812   84.40 -0.2408  0.0260  0.2668  1337.3708  0.183679 -387.083285 -387.074931 -387.073987 -387.116562  32.421 -2033.916056 -2047.338474 -2059.193374 -1892.171813
40795    gdb_40796                 C1CC1C1CCC=CC1       3.57574    1.029730    0.857830   0.2235   90.97 -0.2343  0.0335  0.2678  1417.7903  0.207933 -351.164548 -351.155983 -351.155039 -351.197896  33.885 -2221.242553 -2236.310299 -2249.351191 -2066.427925
40796    gdb_40797                 C1CC1C1CCN=CO1       3.97461    1.070400    0.895440   2.4909   80.05 -0.2434  0.0301  0.2735  1319.4903  0.172978 -403.152711 -403.144564 -403.143620 -403.185919  31.167 -1928.877325 -1941.540456 -1952.802360 -1793.467158
40797    gdb_40798                 C1CC1C1COC=NC1       3.87614    1.051320    0.880310   2.3568   79.31 -0.2412  0.0288  0.2701  1328.6796  0.173163 -403.148545 -403.140362 -403.139417 -403.181762  31.138 -1926.263122 -1938.903664 -1950.164940 -1790.858603
40798    gdb_40799                 C1CN1C1CCC=CC1       3.63992    1.094000    0.899900   1.0008   88.09 -0.2305  0.0315  0.2620  1344.5915  0.196270 -367.200431 -367.192129 -367.191184 -367.233353  32.799 -2095.155287 -2109.498888 -2121.946156 -1946.450714
40799    gdb_40800                 C1CN1C1COC=NC1       3.94954    1.118420    0.924570   2.4012   76.45 -0.2436  0.0268  0.2704  1256.9366  0.161374 -419.182783 -419.174828 -419.173884 -419.215621  30.121 -1799.143604 -1811.038037 -1821.706945 -1669.878633
40800    gdb_40801                 C1NC1C1CC=CCO1       3.79531    1.116510    0.950190   0.6935   80.61 -0.2402  0.0268  0.2670  1272.7554  0.172805 -403.121090 -403.112916 -403.111971 -403.154544  31.320 -1909.034863 -1921.681052 -1932.942328 -1773.779063
40801    gdb_40802                 C1NC1C1CCN=CO1       4.06986    1.067880    0.894780   3.1690   76.57 -0.2435  0.0293  0.2728  1297.1848  0.161831 -419.191818 -419.183829 -419.182885 -419.224897  30.193 -1804.813148 -1816.686246 -1827.355154 -1675.699406
40802    gdb_40803                 C1OC1C1CC=CCO1       3.74138    1.184580    0.988960   2.2264   76.94 -0.2465  0.0216  0.2681  1214.6344  0.159945 -423.003757 -422.995723 -422.994779 -423.036784  30.495 -1847.678288 -1859.523775 -1870.192683 -1718.892106
40803    gdb_40804                 C1OC1C1CCC=CC1       3.66809    1.088000    0.923210   1.6405   83.60 -0.2368  0.0310  0.2678  1310.0866  0.184463 -387.085905 -387.077713 -387.076769 -387.118913  31.891 -2035.560130 -2049.084204 -2060.939104 -1893.647087
40804    gdb_40805                 C1OC1C1CCN=CO1       3.85372    1.186770    1.012040   2.5888   72.56 -0.2495  0.0235  0.2730  1180.9473  0.149230 -439.072348 -439.064540 -439.063595 -439.105257  29.219 -1742.115586 -1753.213710 -1763.288995 -1619.632732
40805    gdb_40806                 C1OC1C1COC=NC1       4.01726    1.051570    0.883070   2.9050   72.35 -0.2482  0.0229  0.2712  1281.0112  0.149235 -439.069057 -439.061112 -439.060168 -439.102237  29.365 -1740.050454 -1751.062609 -1761.138521 -1617.737655
40806    gdb_40807                 C1CC1C1CCCC=C1       3.73752    1.012240    0.847120   0.2468   92.11 -0.2343  0.0300  0.2642  1435.6625  0.208121 -351.163980 -351.155453 -351.154509 -351.197326  33.795 -2220.886128 -2235.977719 -2249.018611 -2066.070245
40807    gdb_40808                 C1CC1C1CCOC=N1       4.05377    1.044870    0.878910   2.0134   80.35 -0.2442  0.0260  0.2702  1334.8252  0.173085 -403.149604 -403.141481 -403.140537 -403.182791  31.121 -1926.927654 -1939.605846 -1950.867750 -1791.504310
40808    gdb_40809                 C1CC1C1COCC=C1       3.92367    1.030180    0.863840   1.2517   85.09 -0.2426  0.0220  0.2645  1374.5229  0.184113 -387.079390 -387.071097 -387.070153 -387.112598  32.238 -2031.471909 -2044.932604 -2056.787504 -1889.684368
40809    gdb_40810                 C1CC1C1OCCC=C1       3.38665    1.197970    1.047430   1.1754   84.43 -0.2427  0.0232  0.2660  1235.4941  0.184217 -387.082636 -387.074446 -387.073502 -387.115637  32.135 -2033.508803 -2047.034132 -2058.889032 -1891.591368
40810    gdb_40811                 C1CN1C1CCCC=C1       3.79584    1.072930    0.887280   1.0267   89.10 -0.2276  0.0268  0.2544  1364.3750  0.196303 -367.198357 -367.190051 -367.189107 -367.231377  32.774 -2093.853833 -2108.194924 -2120.642820 -1945.210757
40811    gdb_40812                 C1CN1C1COCC=C1       3.98675    1.093460    0.905900   1.0882   82.05 -0.2348  0.0190  0.2537  1303.7681  0.172235 -403.112935 -403.104840 -403.103896 -403.145856  31.261 -1903.917527 -1916.613289 -1927.875193 -1768.327265
40812    gdb_40813                 C1NC1C1CCOC=N1       4.14610    1.041980    0.878680   2.6945   76.88 -0.2405  0.0257  0.2662  1311.9151  0.161918 -419.189278 -419.181294 -419.180350 -419.222393  30.168 -1803.219275 -1815.095510 -1825.764418 -1674.128124
40813    gdb_40814                 C1NC1C1OCCC=C1       3.94907    1.076050    0.898880   1.0037   82.06 -0.2393  0.0225  0.2619  1322.0380  0.172871 -403.123195 -403.115044 -403.114100 -403.156391  31.323 -1910.355769 -1923.016391 -1934.278295 -1774.938072
40814    gdb_40815                 C1OC1C1CCCC=C1       3.86036    1.016740    0.852200   2.0132   84.80 -0.2401  0.0237  0.2638  1383.9262  0.184277 -387.086632 -387.078348 -387.077404 -387.119911  32.016 -2036.016329 -2049.482672 -2061.337572 -1894.273341
40815    gdb_40816                 C1OC1C1CCOC=N1       3.79400    1.174060    1.014530   2.4843   72.77 -0.2480  0.0196  0.2675  1183.2168  0.149394 -439.071991 -439.064208 -439.063264 -439.104887  29.168 -1741.891565 -1753.005377 -1763.081289 -1619.400554
40816    gdb_40817                 C1OC1C1COCC=C1       3.75130    1.117730    0.971100   1.4834   77.02 -0.2477  0.0177  0.2655  1241.5165  0.160307 -422.998620 -422.990607 -422.989663 -423.031881  30.384 -1844.454774 -1856.313439 -1866.982347 -1715.815429
40817    gdb_40818                 C1OC1C1OCCC=C1       3.99983    1.078820    0.902280   1.6040   78.17 -0.2477  0.0165  0.2643  1297.3932  0.160030 -423.004156 -422.996090 -422.995146 -423.037367  30.558 -1847.928664 -1859.754071 -1870.422979 -1719.257943
40818    gdb_40819                C1CCC(CC1)C2CC2       3.44245    0.985640    0.826520   0.0941   92.71 -0.2655  0.0905  0.3559  1495.6722  0.231813 -352.373304 -352.364482 -352.363538 -352.406811  35.339 -2351.896202 -2368.579784 -2382.806668 -2183.810386
40819    gdb_40820                  C1CC1C1CCCCO1       3.60342    1.037280    0.867100   1.1116   86.27 -0.2406  0.0914  0.3320  1413.6680  0.207875 -388.293630 -388.285070 -388.284125 -388.327039  33.752 -2165.566817 -2180.637073 -2193.677338 -2010.534443
40820    gdb_40821                  C1CC1C1CCCOC1       3.59952    1.004650    0.843130   1.3528   85.80 -0.2390  0.0921  0.3311  1433.1133  0.208077 -388.290191 -388.281637 -388.280693 -388.323557  33.681 -2163.408814 -2178.482835 -2191.523727 -2008.349457
40821    gdb_40822                  C1CC1C2CCOCC2       3.68256    0.982850    0.832540   1.2996   85.77 -0.2435  0.0897  0.3332  1440.9213  0.208063 -388.290365 -388.281837 -388.280892 -388.323677  33.650 -2163.518000 -2178.608337 -2191.648601 -2008.424758
40822    gdb_40823                  C1CC1C1CCOCO1       3.86912    1.035300    0.874350   1.8034   78.84 -0.2566  0.0910  0.3476  1359.5482  0.184336 -424.216636 -424.208408 -424.207464 -424.249818  31.918 -1980.919156 -1994.420012 -2006.274912 -1838.859276
40823    gdb_40824                  C1CC1C1COCCO1       3.77152    1.053630    0.882150   0.3251   79.45 -0.2311  0.0925  0.3235  1354.8700  0.184085 -424.208528 -424.200232 -424.199288 -424.241763  32.118 -1975.831313 -1989.289499 -2001.144399 -1833.804691
40824    gdb_40825                  C1CC1C2COCOC2       3.77815    1.022560    0.859810   1.9741   78.33 -0.2507  0.0897  0.3404  1371.6247  0.184608 -424.212874 -424.204650 -424.203706 -424.246035  31.839 -1978.558467 -1992.061833 -2003.916734 -1836.485410
40825    gdb_40826                C1COC(OC1)C2CC2       3.60034    1.161410    0.996770   1.6795   79.06 -0.2575  0.0907  0.3482  1263.7813  0.184363 -424.219484 -424.211330 -424.210386 -424.252399  31.902 -1982.706302 -1996.253594 -2008.108494 -1840.478877
40826    gdb_40827                  C1CN1C1CCCOC1       3.65725    1.066700    0.884720   1.3183   82.88 -0.2358  0.0859  0.3217  1359.0676  0.196341 -404.325279 -404.316962 -404.316018 -404.358241  32.644 -2036.822678 -2051.156239 -2063.604135 -1887.887182
40827    gdb_40828                  C1COCCC1N2CC2       3.74577    1.042310    0.873070   1.9196   82.91 -0.2344  0.0846  0.3190  1366.8183  0.196354 -404.325917 -404.317644 -404.316700 -404.358808  32.578 -2037.223029 -2051.584200 -2064.032096 -1888.242979
40828    gdb_40829                  C1CN1C2COCOC2       3.83829    1.087320    0.903370   1.6229   75.39 -0.2441  0.0823  0.3264  1298.2704  0.172798 -440.247067 -440.239053 -440.238109 -440.279867  30.845 -1851.410711 -1864.156674 -1875.418578 -1715.488497
40829    gdb_40830                  C1NC1C1CCCCO1       3.67966    1.034070    0.865630   1.6972   82.82 -0.2415  0.0830  0.3245  1392.1112  0.196765 -404.333083 -404.324685 -404.323741 -404.366344  32.780 -2041.719758 -2056.002491 -2068.450387 -1892.971887
40830    gdb_40831                  C1NC1C1CCOCO1       3.95637    1.032200    0.872930   2.1405   75.40 -0.2506  0.0784  0.3290  1337.7630  0.173179 -440.256002 -440.247924 -440.246980 -440.289073  30.966 -1857.017504 -1869.723306 -1880.985210 -1721.265345
40831    gdb_40832                  C1NC1C1COCCO1       3.67356    1.095260    0.944700   1.6089   75.43 -0.2328  0.0713  0.3041  1281.4059  0.173096 -440.245705 -440.237579 -440.236634 -440.279037  31.082 -1850.556044 -1863.231726 -1874.493002 -1714.967664
40832    gdb_40833                  C1NC1C1OCCCO1       3.84780    1.090760    0.909620   1.0641   75.74 -0.2488  0.0813  0.3300  1310.9861  0.172963 -440.257906 -440.249804 -440.248860 -440.291008  31.093 -1858.212281 -1870.903023 -1882.164927 -1722.479575
40833    gdb_40834                  C1OC1C1CCCCC1       3.55036    0.987380    0.830170   1.7938   85.53 -0.2595  0.0873  0.3468  1445.0437  0.208027 -388.296034 -388.287467 -388.286523 -388.329458  33.537 -2167.075349 -2182.141212 -2195.182104 -2012.052388
40834    gdb_40835                  C1OC1C1CCCCO1       3.48320    1.136960    0.967880   2.2121   78.81 -0.2463  0.0856  0.3319  1279.6797  0.184152 -424.214326 -424.206093 -424.205149 -424.247446  31.832 -1979.469610 -1992.967329 -2004.822229 -1837.370825
40835    gdb_40836                  C1OC1C1CCCOC1       3.49337    1.087250    0.932140   1.3099   78.24 -0.2437  0.0890  0.3327  1305.1803  0.184463 -424.210216 -424.201972 -424.201028 -424.243435  31.790 -1976.890548 -1990.381364 -2002.236264 -1834.853886
40836    gdb_40837                  C1OC1C1CCOCC1       3.80677    0.984240    0.836010   1.5832   78.62 -0.2485  0.0901  0.3386  1390.5380  0.184269 -424.212697 -424.204429 -424.203485 -424.245901  31.847 -1978.447398 -1991.923154 -2003.778054 -1836.401323
40837    gdb_40838                  C1OC1C1CCOCO1       3.70063    1.143720    0.984430   2.6676   71.53 -0.2586  0.0879  0.3464  1222.7398  0.160566 -460.136585 -460.128685 -460.127740 -460.169480  30.001 -1794.353200 -1806.282146 -1816.950427 -1665.228163
40838    gdb_40839                  C1OC1C1COCCO1       3.63041    1.159050    0.991380   1.6612   71.81 -0.2367  0.0859  0.3226  1217.3882  0.160302 -460.128500 -460.120524 -460.119580 -460.161449  30.238 -1789.279790 -1801.161046 -1811.829954 -1660.188639
40839    gdb_40840                  C1OC1C1COCOC1       3.90950    1.023320    0.863100   2.1800   71.26 -0.2605  0.0844  0.3450  1322.4359  0.160684 -460.133669 -460.125685 -460.124741 -460.166773  30.079 -1792.523384 -1804.399619 -1815.068527 -1663.529497
40840    gdb_40841                  C1OC1C1OCCCO1       3.89860    1.091160    0.911490   2.6248   71.92 -0.2633  0.0861  0.3494  1287.8706  0.160088 -460.138222 -460.130196 -460.129252 -460.171387  30.335 -1795.380433 -1807.230313 -1817.899221 -1666.424823
40841    gdb_40842               C1CC1N=C1OC2CC12       5.88347    0.855200    0.833000   2.1012   83.21 -0.2306  0.0211  0.2518  1433.5279  0.147625 -401.897061 -401.889194 -401.888250 -401.930128  30.147 -1768.797269 -1779.858997 -1789.934910 -1646.669585
40842    gdb_40843                C1CC1N=C2CN=CN2       5.62650    0.852140    0.789910   3.0795   84.08 -0.2135 -0.0011  0.2123  1455.0214  0.148634 -398.133780 -398.125371 -398.124427 -398.168209  30.872 -1756.465462 -1767.186453 -1777.262365 -1634.832255
40843    gdb_40844                C1CC1N=C1OCC=C1       5.42970    0.883520    0.812600   2.6630   89.01 -0.2155 -0.0256  0.1899  1436.8563  0.148504 -401.953962 -401.946014 -401.945070 -401.987252  29.986 -1804.503158 -1815.514059 -1825.589971 -1682.515409
40844    gdb_40845               C1CC(=NC2CC2)OC1       4.95871    0.851940    0.788540   2.7065   85.77 -0.2214  0.0326  0.2540  1516.2206  0.172257 -403.157404 -403.148939 -403.147995 -403.191422  31.716 -1931.822225 -1944.285808 -1955.547712 -1796.920340
40845    gdb_40846                 C1CC1N=C2COCO2       5.34021    0.844980    0.785430   1.2480   78.10 -0.2344  0.0215  0.2559  1471.2403  0.148293 -439.075774 -439.067535 -439.066591 -439.109593  30.043 -1744.265432 -1755.093100 -1765.169012 -1622.353611
40846    gdb_40847                 C1CC1N=C2NCCO2       4.11702    1.095150    0.946790   3.3574   79.86 -0.2044  0.0519  0.2564  1278.5857  0.161545 -419.203081 -419.194883 -419.193939 -419.236301  30.998 -1811.880782 -1823.622730 -1834.291638 -1682.855519
40847    gdb_40848              C1C2C3C1C2C31COC1       4.96861    1.225030    1.135980   1.9987   79.19 -0.2406  0.0817  0.3222  1106.7870  0.160293 -385.784836 -385.777760 -385.776815 -385.816720  28.123 -1846.979243 -1859.426511 -1870.094792 -1717.731841
40848    gdb_40849              C1C2C3C1N2C31COC1       5.05705    1.274730    1.181470   2.7672   75.68 -0.2387  0.0723  0.3110  1061.4052  0.148500 -401.819468 -401.812526 -401.811582 -401.851058  27.457 -1720.106963 -1731.749137 -1741.825049 -1597.052448
40849    gdb_40850            C1CC2(C1)C1C3CC1C23       4.65196    1.250130    1.159070   0.0495   86.94 -0.2659  0.0939  0.3598  1138.6365  0.184088 -349.866824 -349.859612 -349.858668 -349.898362  29.926 -2034.760683 -2048.900344 -2060.755244 -1892.181226
40850    gdb_40851            C1CC2(C1)C1C3CC1N23       4.78546    1.292070    1.194120   1.5530   83.38 -0.2270  0.0884  0.3153  1098.1836  0.172216 -365.903094 -365.895952 -365.895008 -365.934603  29.307 -1908.916263 -1922.210669 -1933.472573 -1772.695982
40851    gdb_40852            C1CC2(C1)C1C3CN1C23       4.73429    1.274150    1.176670   1.6252   83.50 -0.2264  0.0813  0.3077  1109.7110  0.172368 -365.897479 -365.890342 -365.889398 -365.929019  29.189 -1905.392800 -1918.690344 -1929.952248 -1769.191972
40852    gdb_40853            C1CC2(C1)C1C3OC1C23       4.82032    1.237800    1.154130   2.0265   78.39 -0.2287  0.0772  0.3059  1100.1411  0.159644 -385.778228 -385.771190 -385.770246 -385.809714  28.774 -1842.832663 -1855.303777 -1865.972685 -1713.335513
40853    gdb_40854            C1CC2(O1)C1C3CC1C23       4.92050    1.286280    1.187650   1.5528   79.73 -0.2341  0.0907  0.3248  1084.2049  0.160394 -385.795688 -385.788657 -385.787713 -385.827401  28.244 -1853.788970 -1866.264477 -1876.933385 -1724.434265
40854    gdb_40855            C1CC2(O1)C1C3CN1C23       5.01227    1.308530    1.204470   3.2679   76.32 -0.2300  0.0678  0.2978  1057.0197  0.148561 -401.822203 -401.815278 -401.814334 -401.853793  27.510 -1721.823200 -1733.476042 -1743.551954 -1598.768685
40855    gdb_40856            C1CC2(O1)C1C3OC1C23       5.10824    1.274670    1.184070   2.6229   71.19 -0.2263  0.0769  0.3032  1045.1493  0.135959 -421.705831 -421.698993 -421.698049 -421.737444  27.081 -1661.069661 -1671.888544 -1681.371460 -1544.767143
40856    gdb_40857              C1C2C3N1C2C31COC1       5.05677    1.249110    1.154430   2.3634   75.82 -0.2375  0.0722  0.3097  1077.2881  0.148634 -401.814662 -401.807693 -401.806749 -401.846433  27.352 -1717.091155 -1728.716386 -1738.792298 -1594.150219
40857    gdb_40858              C1OCC11C2C3OC2C13       5.15658    1.213120    1.131610   0.0171   70.85 -0.2379  0.0599  0.2978  1067.7838  0.135873 -421.695473 -421.688602 -421.687658 -421.727215  26.935 -1654.569923 -1665.368098 -1674.851014 -1538.348354
40858    gdb_40859            C1C2C3C1C1(COC1)N23       3.97777    1.453850    1.341680   2.8460   74.04 -0.2425  0.0765  0.3191   986.8883  0.149003 -401.851863 -401.844953 -401.844009 -401.883403  27.495 -1740.435117 -1752.097372 -1762.173284 -1617.349227
40859    gdb_40860              C1C2C3N2C1C31COC1       4.05853    1.399790    1.292440   1.8168   73.90 -0.2465  0.0669  0.3134  1009.0319  0.149440 -401.859227 -401.852292 -401.851348 -401.890894  27.309 -1745.056093 -1756.702660 -1766.778572 -1622.049897
40860    gdb_40861            C1CC2(C1)C1C3C2CN13       3.87644    1.427720    1.318380   1.7905   81.48 -0.2332  0.0801  0.3133  1036.8814  0.172927 -365.930113 -365.923038 -365.922094 -365.961490  29.218 -1925.870929 -1939.207378 -1950.469282 -1789.567817
40861    gdb_40862            C1CC2(C1)C1C3CC2C13       3.74387    1.428860    1.313610   0.2896   85.32 -0.2393  0.0894  0.3287  1058.5676  0.184616 -349.892333 -349.885169 -349.884224 -349.923685  30.115 -2050.767810 -2064.937591 -2076.791864 -1908.071636
40862    gdb_40863            C1CC2(C1)C1C3CC2N13       3.85387    1.428740    1.313210   1.7166   81.42 -0.2369  0.0754  0.3122  1041.3730  0.173231 -365.941705 -365.934613 -365.933669 -365.973127  29.137 -1933.145013 -1946.470795 -1957.732699 -1796.870139
40863    gdb_40864            C1CC2(C1)C1C3OC2C13       3.85455    1.463530    1.339350   1.7006   77.67 -0.2281  0.0785  0.3066  1010.3677  0.160293 -385.805654 -385.798677 -385.797732 -385.836955  28.753 -1860.042725 -1872.552117 -1883.220397 -1730.429486
40864    gdb_40865            C1CC2(C1)C1CC3C1N23       3.79913    1.475080    1.355260   1.5569   81.65 -0.2336  0.0846  0.3182  1022.2443  0.172787 -365.935244 -365.928169 -365.927224 -365.966600  29.318 -1929.090678 -1942.427127 -1953.688403 -1792.774388
40865    gdb_40866            C1CC2(O1)C1C3C2CN13       4.01916    1.485800    1.369140   2.8616   74.45 -0.2343  0.0828  0.3170   980.1290  0.149292 -401.859866 -401.853007 -401.852063 -401.891287  27.484 -1745.457072 -1757.151329 -1767.227241 -1622.296508
40866    gdb_40867            C1CC2(O1)C1C3CC2C13       3.92976    1.458950    1.343120   1.4086   78.14 -0.2295  0.0898  0.3193  1010.6144  0.160721 -385.818391 -385.811360 -385.810416 -385.849971  28.529 -1868.035307 -1880.510814 -1891.179722 -1738.597143
40867    gdb_40868            C1CC2(O1)C1C3CC2N13       4.04728    1.460870    1.345100   3.2252   74.36 -0.2365  0.0720  0.3085   992.6834  0.149293 -401.865333 -401.858412 -401.857468 -401.896869  27.547 -1748.887663 -1760.543015 -1770.618927 -1625.799263
40868    gdb_40869            C1CC2(O1)C1C3OC2C13       4.05517    1.488100    1.364310   0.8674   70.44 -0.2214  0.0724  0.2938   964.8888  0.136423 -421.729672 -421.722869 -421.721925 -421.761044  27.158 -1676.030103 -1686.870949 -1696.353865 -1559.576356
40869    gdb_40870              C1OCC11C2C3C1CN23       4.06952    1.403280    1.300930   1.3678   73.92 -0.2413  0.0746  0.3160  1002.9435  0.149110 -401.847525 -401.840602 -401.839658 -401.879163  27.397 -1737.712983 -1749.367080 -1759.442992 -1614.688589
40870    gdb_40871            C1C2C3C2C2(COC2)C13       3.93316    1.400940    1.292720   2.1928   77.68 -0.2400  0.0849  0.3250  1026.2458  0.160780 -385.810685 -385.803639 -385.802695 -385.842394  28.318 -1863.199723 -1875.665817 -1886.334725 -1733.842508
40871    gdb_40872            C1C2C3C2C2(COC2)N13       4.04666    1.451830    1.337860   2.8996   74.17 -0.2338  0.0741  0.3079   986.1413  0.148964 -401.840851 -401.833959 -401.833015 -401.872341  27.560 -1733.524988 -1745.198538 -1755.274450 -1610.407722
40872    gdb_40873              C1OCC11C2C3OC1C23       4.06101    1.432850    1.315850   2.5702   70.14 -0.2381  0.0716  0.3097   978.8200  0.136511 -421.722782 -421.715969 -421.715025 -421.754284  26.921 -1671.706566 -1682.541137 -1692.024053 -1555.334395
40873    gdb_40874             C1CC2(C1)C1CC2C=C1       3.32929    1.518860    1.345450   0.1902   86.11 -0.2189  0.0143  0.2332  1044.1552  0.184701 -349.909452 -349.902178 -349.901234 -349.940891  30.596 -2061.510137 -2075.610892 -2087.465792 -1918.868556
40874    gdb_40875             C1CC2(C1)C1OC2C=C1       3.45192    1.521440    1.343960   1.8549   78.36 -0.2339 -0.0016  0.2323  1011.6814  0.160364 -385.826183 -385.819056 -385.818112 -385.857628  29.320 -1872.924857 -1885.340123 -1896.009031 -1743.401980
40875    gdb_40876             C1CC2(O1)C1CC2C=C1       3.43403    1.581680    1.391620   1.6322   79.28 -0.2211  0.0166  0.2377   990.2941  0.160959 -385.838459 -385.831398 -385.830454 -385.869865  28.913 -1880.628158 -1893.084839 -1903.753747 -1751.080807
40876    gdb_40877             C1CC2(O1)C1NC2C=C1       3.49938    1.591280    1.396540   0.3025   75.71 -0.2176  0.0051  0.2227   970.4266  0.149739 -401.877746 -401.870819 -401.869875 -401.909047  28.117 -1756.676933 -1768.328520 -1778.404432 -1633.441068
40877    gdb_40878             C1CC2(O1)C1OC2C=C1       3.56161    1.583520    1.390180   1.3235   71.79 -0.2400 -0.0007  0.2394   957.9953  0.136748 -421.755620 -421.748748 -421.747804 -421.786926  27.555 -1692.312707 -1703.110254 -1712.593170 -1575.817544
40878    gdb_40879             O1CC2(C1)C1C=CC2C1       3.46052    1.501680    1.331040   1.8627   78.49 -0.2300  0.0046  0.2345  1008.1932  0.160872 -385.827998 -385.820864 -385.819920 -385.859703  28.793 -1874.063786 -1886.474659 -1897.143567 -1744.704061
40879    gdb_40880               C1OCC11C2OC1C=C2       3.59277    1.501950    1.328330   1.7357   70.83 -0.2464 -0.0121  0.2342   976.2597  0.136593 -421.743599 -421.736634 -421.735690 -421.775255  27.490 -1684.769421 -1695.508610 -1704.991526 -1568.493886
40880    gdb_40881                C1C2CCC1C21COC1       3.26314    1.442700    1.296800   1.9581   80.92 -0.2412  0.0701  0.3114  1064.1479  0.185259 -387.058156 -387.050729 -387.049785 -387.090114  29.937 -2018.147383 -2032.151501 -2044.006401 -1875.575455
40881    gdb_40882              C1CC2(C1)C1CC2CC1       3.14288    1.461500    1.310560   0.0710   88.52 -0.2708  0.0843  0.3552  1100.1825  0.209126 -351.139551 -351.131980 -351.131036 -351.171352  31.699 -2205.556711 -2221.248201 -2234.289093 -2049.771326
40882    gdb_40883              C1CC2(C1)C1CC2OC1       3.27179    1.490770    1.325840   1.6128   81.56 -0.2328  0.0888  0.3216  1053.5564  0.184949 -387.056505 -387.049151 -387.048207 -387.088163  30.270 -2017.111365 -2031.161292 -2043.016192 -1874.351185
40883    gdb_40884              C1CC2(C1)C1CCC2O1       3.27473    1.457940    1.308330   1.7071   81.09 -0.2390  0.0830  0.3220  1068.3855  0.184839 -387.060416 -387.052976 -387.052032 -387.092236  30.430 -2019.565553 -2033.561514 -2045.416414 -1876.907029
40884    gdb_40885              C1CC2(O1)C1CC2CC1       3.21383    1.538210    1.366580   1.5041   81.51 -0.2346  0.0879  0.3225  1039.3600  0.185446 -387.069964 -387.062594 -387.061650 -387.101704  30.064 -2025.557009 -2039.596895 -2051.451795 -1882.848285
40885    gdb_40886              C1CC2(O1)C1CC2OC1       3.37461    1.550210    1.371110   2.9166   74.53 -0.2249  0.0792  0.3041   999.1712  0.161229 -422.982944 -422.975817 -422.974873 -423.014532  28.605 -1834.617943 -1847.032581 -1857.701489 -1704.928775
40886    gdb_40887              C1CC2(O1)C1CCC2O1       3.40578    1.496600    1.342380   3.1838   73.90 -0.2386  0.0815  0.3201  1017.4930  0.160853 -422.982890 -422.975634 -422.974690 -423.014722  28.886 -1834.584057 -1846.917747 -1857.586655 -1705.048002
40887    gdb_40888                C1OCC11C2CC1OC2       3.41068    1.463710    1.306410   2.0069   74.00 -0.2409  0.0722  0.3131  1020.0586  0.161044 -422.973729 -422.966523 -422.965579 -423.005577  28.507 -1828.835447 -1841.200512 -1851.869420 -1699.309432
40888    gdb_40889                C1OCC11C2CCC1O2       3.40580    1.436710    1.292580   1.6740   73.62 -0.2487  0.0667  0.3154  1033.2336  0.161067 -422.977834 -422.970568 -422.969623 -423.009784  28.619 -1831.411372 -1843.738786 -1854.407067 -1701.949363
40889    gdb_40890             C1CC2(C1)C1CC=CC21       3.55431    1.269870    1.238150   0.1499   87.64 -0.2205  0.0225  0.2430  1132.0039  0.184435 -349.942106 -349.934408 -349.933463 -349.974371  31.071 -2082.000816 -2095.835507 -2107.689779 -1939.877558
40890    gdb_40891             C1CC2(C1)C1OC=NC21       3.81942    1.323570    1.288980   1.6303   75.21 -0.2359  0.0171  0.2530  1046.0465  0.149518 -401.929016 -401.921749 -401.920805 -401.961241  28.203 -1788.849319 -1800.287553 -1810.363465 -1666.193272
40891    gdb_40892             C1CC2(O1)C1CC=CC21       3.73506    1.278510    1.264850   1.5536   80.33 -0.2097  0.0192  0.2289  1083.2433  0.160668 -385.864126 -385.856708 -385.855764 -385.896082  29.464 -1896.734431 -1908.967092 -1919.636000 -1767.532211
40892    gdb_40893             C1CC2(O1)C1OC=NC21       4.02967    1.330170    1.312220   1.6091   67.81 -0.2203  0.0104  0.2307  1000.1357  0.125519 -437.846789 -437.839790 -437.838846 -437.878581  26.713 -1600.917904 -1610.746577 -1619.636497 -1491.105084
40893    gdb_40894               C1OCC11C2C=CCN12       3.76454    1.306420    1.283590   2.1383   76.44 -0.2255  0.0028  0.2283  1047.7930  0.148964 -401.898139 -401.890900 -401.889955 -401.929898  28.393 -1769.473724 -1780.929528 -1791.004812 -1646.525258
40894    gdb_40895               C1OCC11C2CC=CC12       3.67215    1.258660    1.240310   1.9589   79.87 -0.2300  0.0138  0.2437  1090.2026  0.160883 -385.859163 -385.851760 -385.850816 -385.891155  29.173 -1893.620104 -1905.862177 -1916.531085 -1764.440474
40895    gdb_40896               C1OCC11C2CN=CN12       3.93705    1.304050    1.269310   1.3683   71.93 -0.2468 -0.0084  0.2384  1030.4746  0.137676 -417.958134 -417.950990 -417.950045 -417.989960  27.310 -1658.516955 -1669.143192 -1678.625481 -1541.987906
40896    gdb_40897               C1OCC11C2OC=NC12       3.98101    1.305060    1.281570   1.7057   67.79 -0.2443  0.0062  0.2505  1008.6594  0.125804 -437.843717 -437.836749 -437.835805 -437.875520  26.353 -1598.990196 -1608.838322 -1617.728242 -1489.184279
40897    gdb_40898              C1CC2(C1)C1CCCC21       3.25302    1.243190    1.208020   0.0660   89.02 -0.2469  0.0830  0.3299  1189.2084  0.208586 -351.149945 -351.141817 -351.140873 -351.182892  32.511 -2212.079039 -2227.421007 -2240.461899 -2057.012780
40898    gdb_40899              C1CC2(C1)C1CCOC21       3.41685    1.267940    1.222240   1.3562   81.97 -0.2201  0.0845  0.3046  1139.8053  0.184583 -387.065594 -387.057663 -387.056719 -387.098314  30.987 -2022.814795 -2036.502648 -2048.357548 -1880.721029
40899    gdb_40900              C1CC2(C1)C1COCC21       3.42841    1.275780    1.230030   1.4665   82.23 -0.2424  0.0855  0.3279  1131.7921  0.184569 -387.069826 -387.061975 -387.061031 -387.102425  30.860 -2025.470413 -2039.208467 -2051.063367 -1883.300719
40900    gdb_40901              C1CC2(C1)C1OCOC21       3.60508    1.274650    1.236390   1.2424   74.68 -0.2224  0.0844  0.3068  1095.1346  0.160193 -422.982812 -422.974954 -422.974010 -423.016028  29.558 -1834.535112 -1846.491041 -1857.159949 -1705.867529
40901    gdb_40902              C1CC2(O1)C1CCCC21       3.40633    1.254430    1.234780   1.6533   81.67 -0.2176  0.0730  0.2906  1138.3683  0.184781 -387.071567 -387.063761 -387.062817 -387.103943  30.928 -2026.562906 -2040.329198 -2052.184098 -1884.253277
40902    gdb_40903              C1CC2(O1)C1CCOC21       3.57500    1.274370    1.248880   1.9853   74.41 -0.2118  0.0655  0.2773  1090.6667  0.160501 -422.985296 -422.977569 -422.976625 -423.017890  29.508 -1836.093844 -1848.131977 -1858.800885 -1707.035951
40903    gdb_40904              C1CC2(O1)C1COCC21       3.59614    1.285670    1.253260   0.2723   74.88 -0.2259  0.0697  0.2956  1083.0423  0.160771 -422.990986 -422.983429 -422.982485 -423.023227  29.273 -1839.664370 -1851.809179 -1862.478087 -1710.384966
40904    gdb_40905              C1CC2(O1)C1OCOC21       3.77679    1.288000    1.263940   1.4551   67.22 -0.2223  0.0526  0.2749  1044.8562  0.136198 -458.900519 -458.892918 -458.891974 -458.933200  28.059 -1646.562281 -1656.901746 -1666.384662 -1530.673919
40905    gdb_40906                C1OCC11C2CCCC12       3.35125    1.241090    1.212880   2.1141   81.43 -0.2384  0.0687  0.3071  1142.9449  0.185068 -387.067756 -387.060017 -387.059072 -387.100032  30.594 -2024.171469 -2037.979805 -2049.834077 -1881.799090
40906    gdb_40907                C1OCC11C2CCCN12       3.42408    1.290280    1.253780   2.3053   77.92 -0.2319  0.0674  0.2992  1099.7297  0.173231 -403.107623 -403.100007 -403.099062 -403.139767  29.853 -1900.584199 -1913.580538 -1924.841814 -1764.506362
40907    gdb_40908                C1OCC11C2CCOC12       3.52394    1.255940    1.225680   2.2039   74.29 -0.2304  0.0665  0.2969  1096.5375  0.160812 -422.981917 -422.974289 -422.973344 -423.014339  29.155 -1833.973491 -1846.073747 -1856.742028 -1704.807666
40908    gdb_40909                C1OCC11C2COCC12       3.53597    1.276620    1.234860   2.4393   74.71 -0.2418  0.0733  0.3151  1085.7020  0.161019 -422.987157 -422.979635 -422.978691 -423.019389  28.958 -1837.261638 -1849.428410 -1860.097318 -1707.976587
40909    gdb_40910                C1OCC11C2OCOC12       3.73123    1.265900    1.235530   1.1508   67.17 -0.2357  0.0653  0.3010  1052.2292  0.136600 -458.897825 -458.890366 -458.889422 -458.930253  27.657 -1644.871771 -1655.300344 -1664.783260 -1528.824650
40910    gdb_40911              C1CC2(C1)CC1CC2C1       3.38752    1.353560    1.314830   0.0899   88.55 -0.2779  0.0909  0.3688  1111.9339  0.209087 -351.139404 -351.131935 -351.130990 -351.171058  31.547 -2205.464467 -2221.219963 -2234.260227 -2049.586839
40911    gdb_40912              C1CC2(C1)CC1CC2O1       3.48658    1.371020    1.330670   1.6371   81.04 -0.2404  0.0892  0.3296  1070.1683  0.184888 -387.059540 -387.052209 -387.051264 -387.091194  30.279 -2019.015855 -2033.080214 -2044.934487 -1876.253165
40912    gdb_40913              C1CC2(C1)OC1CC2C1       3.54059    1.410490    1.354490   1.4122   81.72 -0.2323  0.0903  0.3225  1057.0584  0.184852 -387.064289 -387.057067 -387.056122 -387.095714  30.273 -2021.995895 -2036.128653 -2047.982926 -1879.089506
40913    gdb_40914              C1CC2(CC3CC2C3)O1       3.55682    1.391460    1.340710   1.5088   81.56 -0.2342  0.0899  0.3241  1061.6570  0.185310 -387.067191 -387.059890 -387.058946 -387.099029  29.909 -2023.816926 -2037.900111 -2049.755011 -1881.169698
40914    gdb_40915              C1CC2(CC3CC2O3)O1       3.66136    1.407340    1.353640   0.7494   73.98 -0.2304  0.0771  0.3074  1021.0024  0.161131 -422.985933 -422.978791 -422.977847 -423.017698  28.627 -1836.493567 -1848.898793 -1859.567701 -1706.915469
40915    gdb_40916              C1C2CC1C1(COC1)C2       3.56820    1.329590    1.289030   2.0731   81.05 -0.2411  0.0682  0.3093  1079.4851  0.185324 -387.058465 -387.051142 -387.050198 -387.090415  29.710 -2018.341283 -2032.410662 -2044.265562 -1875.764336
40916    gdb_40917              C1C2CC3(COC3)C1O2       3.67725    1.345660    1.303860   2.2368   73.62 -0.2426  0.0667  0.3093  1037.9363  0.161160 -422.977773 -422.970629 -422.969684 -423.009606  28.409 -1831.373094 -1843.777064 -1854.445345 -1701.837666
40917    gdb_40918                C1OCC11OC2CC1C2       3.72397    1.390040    1.333470   2.6494   74.24 -0.2457  0.0733  0.3190  1023.0535  0.161014 -422.980935 -422.973885 -422.972941 -423.012486  28.473 -1833.357277 -1845.820234 -1856.489142 -1703.644892
40918    gdb_40919              C1CC2(C1)CC1CCC21       3.66044    1.217450    1.124730   0.1027   88.84 -0.2513  0.0822  0.3335  1210.2049  0.207552 -351.119744 -351.111612 -351.110668 -351.152851  32.645 -2193.127640 -2208.467097 -2221.507989 -2038.161782
40919    gdb_40920              C1CC2(C1)CC1COC21       3.47081    1.343270    1.192030   1.6072   81.94 -0.2374  0.0708  0.3082  1125.0649  0.184031 -387.043991 -387.036236 -387.035291 -387.076436  30.830 -2009.258718 -2023.057013 -2034.911286 -1866.992387
40920    gdb_40921              C1CC2(C1)CC1OCC21       3.70654    1.244650    1.157260   1.7936   81.60 -0.2371  0.0757  0.3128  1150.1988  0.183749 -387.042306 -387.034489 -387.033545 -387.074915  30.951 -2008.201365 -2021.960755 -2033.815655 -1866.037946
40921    gdb_40922              C1CC2(C1)OC1CCC21       3.63778    1.308400    1.188020   1.5117   81.90 -0.2336  0.0746  0.3083  1135.7921  0.183672 -387.052369 -387.044575 -387.043631 -387.084869  31.170 -2014.515988 -2028.289811 -2040.144711 -1872.284171
40922    gdb_40923              C1CC2(C1)OC1COC21       3.64688    1.379690    1.234480   1.0458   74.93 -0.2426  0.0584  0.3011  1069.9660  0.160003 -422.973185 -422.965739 -422.964795 -423.005210  29.374 -1828.494083 -1840.708545 -1851.377453 -1699.079136
40923    gdb_40924              C1CC2(CC3CCC23)O1       3.69171    1.270380    1.153870   1.5149   81.62 -0.2334  0.0703  0.3037  1151.7892  0.183572 -387.046974 -387.039004 -387.038060 -387.080100  31.154 -2011.130577 -2024.793958 -2036.648858 -1869.291580
40924    gdb_40925              C1CC2(CC3COC23)O1       3.67411    1.349670    1.205600   1.2560   74.53 -0.2294  0.0560  0.2854  1080.8478  0.159936 -422.969639 -422.962003 -422.961058 -423.002272  29.374 -1826.268936 -1838.364172 -1849.032452 -1697.235515
40925    gdb_40926              C1CC2(CC3OCC23)O1       3.78402    1.291580    1.179100   1.5485   74.46 -0.2424  0.0585  0.3008  1096.0572  0.159736 -422.968999 -422.961324 -422.960380 -423.001817  29.452 -1825.867330 -1837.938093 -1848.607001 -1696.949998
40926    gdb_40927              C1CC2(CN3CCC23)O1       3.72428    1.297050    1.181280   2.8530   77.91 -0.2102  0.0686  0.2788  1117.7440  0.171988 -403.080749 -403.072930 -403.071986 -403.113867  30.136 -1883.720522 -1896.589477 -1907.851381 -1748.253879
40927    gdb_40928                C1CC2C1CC21COC1       3.71995    1.222520    1.112730   2.0131   81.22 -0.2415  0.0680  0.3095  1169.8720  0.183767 -387.038389 -387.030418 -387.029474 -387.071718  30.844 -2005.743412 -2019.406166 -2031.261066 -1864.031800
40928    gdb_40929                C1CC2C1OC21COC1       3.84747    1.278790    1.170060   2.5331   74.37 -0.2452  0.0643  0.3096  1104.0723  0.159829 -422.968489 -422.960860 -422.959916 -423.001077  29.396 -1825.547300 -1837.646929 -1848.315837 -1696.485642
40929    gdb_40930                C1CN2C1CC21COC1       3.82320    1.270570    1.155990   2.5371   77.75 -0.2168  0.0592  0.2761  1123.1254  0.172193 -403.075876 -403.068100 -403.067156 -403.108779  30.013 -1880.662671 -1893.558608 -1904.820512 -1745.061113
40930    gdb_40931                C1OC2C1CC21COC1       3.67973    1.305790    1.168570   2.9739   74.33 -0.2418  0.0592  0.3010  1095.9793  0.160222 -422.961313 -422.953716 -422.952772 -422.993949  29.030 -1821.044296 -1833.164005 -1843.832913 -1692.012758
40931    gdb_40932                C1OC2C1NC21COC1       3.85263    1.308240    1.180250   3.1835   71.16 -0.2341  0.0604  0.2944  1072.8618  0.148542 -439.003197 -438.995731 -438.994787 -439.035494  28.689 -1698.722711 -1710.035444 -1720.111356 -1575.855822
40932    gdb_40933                C1OC2C1OC21COC1       3.87392    1.342940    1.212060   2.4769   67.46 -0.2492  0.0484  0.2975  1040.5995  0.136069 -458.887810 -458.880512 -458.879568 -458.919982  27.636 -1638.587269 -1649.116870 -1658.599786 -1522.379505
40933    gdb_40934              C1OC2CC3(COC3)C12       3.77538    1.248550    1.140050   1.2410   74.11 -0.2455  0.0623  0.3078  1111.9928  0.159988 -422.960190 -422.952527 -422.951583 -422.993157  29.122 -1820.339603 -1832.417896 -1843.086804 -1691.515770
40934    gdb_40935               C1CC2(C1)CC=CCO2       3.20610    1.372100    1.224060   1.0517   83.14 -0.2389  0.0246  0.2634  1118.7533  0.184115 -387.090000 -387.082091 -387.081147 -387.122196  31.829 -2038.129779 -2051.831438 -2063.686338 -1895.707199
40935    gdb_40936               C1CC2(C1)CCC=CC2       3.09864    1.307570    1.154230   0.1566   89.95 -0.2349  0.0330  0.2679  1189.3403  0.208452 -351.167703 -351.159574 -351.158629 -351.200112  33.161 -2223.222344 -2238.563684 -2251.603948 -2067.818485
40936    gdb_40937               C1CC2(C1)CCN=CO2       3.42710    1.343080    1.193320   2.3341   79.04 -0.2433  0.0306  0.2739  1108.7574  0.173269 -403.160288 -403.152579 -403.151635 -403.192484  30.573 -1933.631960 -1946.569941 -1957.831845 -1797.586754
40937    gdb_40938               C1CC2(C1)CN=COC2       3.30450    1.350560    1.209910   2.2036   78.40 -0.2425  0.0277  0.2702  1100.6006  0.173520 -403.152479 -403.144676 -403.143732 -403.184874  30.445 -1928.731743 -1941.610737 -1952.872641 -1792.811411
40938    gdb_40939               C1CC2(CCC=CC2)O1       3.17504    1.369460    1.212610   1.5780   83.13 -0.2333  0.0325  0.2658  1124.7122  0.184423 -387.095489 -387.087471 -387.086527 -387.128172  31.623 -2041.574176 -2055.207437 -2067.062337 -1899.457193
40939    gdb_40940               C1CC2(COC=NC2)O1       3.40595    1.396800    1.252290   3.3289   71.70 -0.2376  0.0260  0.2636  1047.7856  0.149431 -439.076141 -439.068468 -439.067524 -439.108747  28.892 -1744.495728 -1755.678566 -1765.754478 -1621.822738
40940    gdb_40941                 C1C=CCOC12COC2       3.31628    1.361190    1.213830   2.2230   75.83 -0.2451  0.0153  0.2604  1082.1105  0.160246 -423.006745 -422.998948 -422.998003 -423.039335  30.032 -1849.553285 -1861.547492 -1872.215772 -1720.492881
40941    gdb_40942               C1CC2(CC=C1)COC2       3.19541    1.295920    1.151520   1.8856   82.57 -0.2421  0.0233  0.2655  1149.9274  0.184650 -387.087040 -387.078999 -387.078055 -387.120180  31.304 -2036.272353 -2049.891180 -2061.746080 -1894.442141
40942    gdb_40943                 C1CN=COC12COC2       3.55621    1.329800    1.185290   0.9321   71.70 -0.2539  0.0191  0.2730  1071.6305  0.149438 -439.075786 -439.068232 -439.067288 -439.108199  28.756 -1744.272962 -1755.530474 -1765.606386 -1621.478863
40943    gdb_40944               C1C2(COC2)COC=N1       3.42921    1.334000    1.197420   1.4574   71.17 -0.2522  0.0175  0.2697  1065.0110  0.149727 -439.069695 -439.062040 -439.061096 -439.102464  28.593 -1740.450805 -1751.644938 -1761.720850 -1617.880099
40944    gdb_40945               C1CC=CC2(C1)CCC2       3.32199    1.237700    1.089840   0.2397   91.84 -0.2317  0.0278  0.2595  1231.5828  0.208571 -351.168528 -351.160377 -351.159432 -351.200999  33.190 -2223.740039 -2239.067574 -2252.107838 -2068.375086
40945    gdb_40946               C1CC2(C1)CCOC=N2       3.53302    1.298010    1.154970   1.9350   79.97 -0.2423  0.0260  0.2683  1128.1176  0.173461 -403.157078 -403.149371 -403.148427 -403.189282  30.523 -1931.617657 -1944.556892 -1955.818796 -1795.577470
40946    gdb_40947               C1CC2(C1)COCC=C2       3.43729    1.279380    1.129140   1.1249   84.97 -0.2395  0.0195  0.2590  1167.9721  0.184502 -387.084358 -387.076417 -387.075473 -387.116743  31.637 -2034.589373 -2048.270952 -2060.125852 -1892.285392
40947    gdb_40948               C1CC2(C1)C=CCCO2       3.48123    1.289450    1.140020   0.9954   85.17 -0.2352  0.0235  0.2586  1166.8082  0.184354 -387.090951 -387.083027 -387.082083 -387.123312  31.816 -2038.726540 -2052.418787 -2064.273687 -1896.407499
40948    gdb_40949               C1CC2(CCCC=C2)O1       3.41110    1.283770    1.132900   1.5147   84.84 -0.2345  0.0130  0.2475  1171.0665  0.184652 -387.094956 -387.086947 -387.086003 -387.127727  31.569 -2041.239714 -2054.878622 -2066.733522 -1899.177951
40949    gdb_40950               C1CC2(COCC=C2)O1       3.57538    1.301340    1.151830   2.5493   78.02 -0.2319  0.0050  0.2370  1122.0891  0.160419 -423.007929 -423.000114 -422.999170 -423.040614  30.052 -1850.296255 -1862.279167 -1872.948075 -1721.295465
40950    gdb_40951               C1CC=CC2(C1)COC2       3.44789    1.225250    1.080400   2.0785   84.02 -0.2423  0.0175  0.2598  1193.5876  0.184916 -387.087498 -387.079541 -387.078596 -387.120173  31.288 -2036.559752 -2050.231290 -2062.085563 -1894.437748
40951    gdb_40952                 C1COC=NC12COC2       3.67055    1.287510    1.146780   2.4826   72.40 -0.2473  0.0144  0.2618  1089.4406  0.149777 -439.074491 -439.066986 -439.066042 -439.106786  28.652 -1743.460338 -1754.748597 -1764.824509 -1620.592193
40952    gdb_40953               C1C=CC2(CO1)COC2       3.58302    1.262500    1.115740   2.2473   77.24 -0.2462  0.0085  0.2547  1132.1568  0.160823 -423.002480 -422.994747 -422.993802 -423.034993  29.748 -1846.876959 -1858.911326 -1869.579607 -1717.768237
40953    gdb_40954               C1COC2(COC2)C=C1       3.63437    1.273250    1.124980   2.5519   77.46 -0.2449  0.0120  0.2569  1131.5915  0.160534 -423.007878 -423.000077 -422.999133 -423.040674  29.997 -1850.264252 -1862.255949 -1872.924857 -1721.333116
40954    gdb_40955                C1CCC2(CC1)CCC2       3.02392    1.232890    1.100180   0.1097   91.75 -0.2714  0.0781  0.3495  1263.2939  0.232299 -352.376487 -352.368074 -352.367130 -352.409123  34.624 -2353.893563 -2370.833796 -2385.060680 -2185.261187
40955    gdb_40956                C1CCOC2(C1)CCC2       3.14658    1.293150    1.152760   1.1665   85.06 -0.2369  0.0812  0.3181  1193.8983  0.208282 -388.300175 -388.292042 -388.291098 -388.332502  33.217 -2169.673863 -2185.012066 -2198.052958 -2013.962525
40956    gdb_40957                C1CC2(C1)CCCOC2       3.12891    1.273940    1.138640   1.2524   85.04 -0.2423  0.0808  0.3231  1199.6309  0.208549 -388.294283 -388.286124 -388.285180 -388.326786  32.958 -2165.976580 -2181.298468 -2194.339360 -2010.375684
40957    gdb_40958                C1CC2(C1)CCOCC2       3.21175    1.231080    1.111740   1.2909   84.82 -0.2406  0.0785  0.3191  1211.6071  0.208484 -388.293423 -388.285282 -388.284338 -388.325882  32.988 -2165.436923 -2180.770105 -2193.810997 -2009.808416
40958    gdb_40959                C1CC2(C1)CCOCO2       3.35339    1.291680    1.165650   1.8113   77.64 -0.2529  0.0799  0.3328  1143.1679  0.184711 -424.222962 -424.215152 -424.214208 -424.255085  31.400 -1984.888778 -1998.651933 -2010.506833 -1842.164366
40959    gdb_40960                C1CC2(C1)COCCO2       3.25706    1.330630    1.188150   0.2120   78.39 -0.2306  0.0892  0.3198  1134.5145  0.184419 -424.215762 -424.207873 -424.206929 -424.247966  31.573 -1980.370713 -1994.084295 -2005.939195 -1837.697130
40960    gdb_40961                C1CC2(C1)COCOC2       3.27709    1.296580    1.165650   1.7406   77.75 -0.2559  0.0799  0.3357  1144.7291  0.184927 -424.216960 -424.209089 -424.208145 -424.249337  31.152 -1981.122469 -1994.847346 -2006.702246 -1838.557444
40961    gdb_40962                C1CCC2(CC1)CCO2       3.07929    1.299320    1.160480   1.4201   84.89 -0.2370  0.0750  0.3120  1192.1056  0.208457 -388.305176 -388.296897 -388.295953 -388.338093  33.030 -2172.812036 -2188.058622 -2201.099514 -2017.470928
40962    gdb_40963                C1CC2(CCCOC2)O1       3.22746    1.317110    1.176640   2.4508   78.14 -0.2310  0.0756  0.3066  1143.5930  0.184429 -424.219476 -424.211422 -424.210478 -424.252283  31.433 -1982.701282 -1996.311324 -2008.166224 -1840.406086
40963    gdb_40964                  C1COCCC12CCO2       3.27964    1.295660    1.171730   2.1011   77.90 -0.2424  0.0729  0.3154  1141.7837  0.184612 -424.221756 -424.213745 -424.212800 -424.254494  31.419 -1984.132002 -1997.769028 -2009.623300 -1841.793508
40964    gdb_40965                  C1COC12COCOC2       3.39357    1.332170    1.192020   3.2876   70.85 -0.2367  0.0757  0.3124  1096.2518  0.160789 -460.139360 -460.131619 -460.130675 -460.171908  29.625 -1796.094538 -1808.123258 -1818.792166 -1666.751755
40965    gdb_40966                C1CCC2(CC1)COC2       3.12465    1.222810    1.092400   2.0724   84.30 -0.2412  0.0709  0.3121  1223.9433  0.208612 -388.295788 -388.287502 -388.286558 -388.329041  32.736 -2166.920981 -2182.163175 -2195.204067 -2011.790716
40966    gdb_40967                C1CCOC2(C1)COC2       3.26131    1.281000    1.142630   2.4703   77.66 -0.2435  0.0696  0.3131  1156.6651  0.184442 -424.217126 -424.209123 -424.208179 -424.249783  31.407 -1981.226636 -1994.868681 -2006.723581 -1838.837313
40967    gdb_40968                C1CC2(COC1)COC2       3.24501    1.260950    1.126710   2.3717   77.62 -0.2440  0.0731  0.3171  1162.2948  0.184863 -424.212521 -424.204542 -424.203598 -424.245272  31.072 -1978.336957 -1991.994063 -2003.848963 -1836.006620
40968    gdb_40969                  C1COCCC12COC2       3.32812    1.219070    1.102700   0.6917   77.49 -0.2470  0.0692  0.3162  1172.8773  0.184768 -424.212202 -424.204196 -424.203252 -424.245233  31.096 -1978.136781 -1991.776944 -2003.631844 -1835.982147
40969    gdb_40970                  C1COCOC12COC2       3.48344    1.278840    1.155420   1.3904   70.39 -0.2520  0.0653  0.3174  1105.8006  0.160828 -460.139231 -460.131548 -460.130604 -460.171695  29.593 -1796.013589 -1808.078705 -1818.747613 -1666.618096
40970    gdb_40971                C1COCC2(N1)COC2       3.31722    1.291470    1.153660   2.6008   74.52 -0.2196  0.0653  0.2849  1126.8479  0.173372 -440.250002 -440.242137 -440.241193 -440.282597  30.560 -1853.252450 -1866.091912 -1877.353816 -1717.201596
40971    gdb_40972                C1COC2(CO1)COC2       3.38780    1.314600    1.174140   1.9278   71.04 -0.2402  0.0712  0.3114  1099.1455  0.160581 -460.131600 -460.123856 -460.122912 -460.164060  29.769 -1791.225068 -1803.251906 -1813.920814 -1661.827065
40972    gdb_40973                C1C2(CO1)COCOC2       3.40028    1.282050    1.153060   2.0192   70.46 -0.2508  0.0742  0.3250  1108.0940  0.161247 -460.134380 -460.126655 -460.125711 -460.167277  29.253 -1792.969543 -1805.008303 -1815.677211 -1663.845761
40973    gdb_40974              C1CC2(CC=CC2)C=C1       3.66340    1.218010    1.209450   0.2070   88.52 -0.2332  0.0241  0.2573  1148.9537  0.184944 -349.980768 -349.973016 -349.972072 -350.013123  31.213 -2106.261569 -2120.062374 -2131.917274 -1964.194786
40974    gdb_40975              C1CC2(CN=CO2)C=C1       3.98566    1.245990    1.232780   2.1942   77.42 -0.2425  0.0071  0.2496  1078.4131  0.150079 -401.978966 -401.971577 -401.970633 -402.011525  28.446 -1820.193393 -1831.555071 -1841.630983 -1697.746935
40975    gdb_40976              C1OC2(CC=CC2)C=C1       3.84629    1.257960    1.256570   1.4285   82.32 -0.2279  0.0172  0.2452  1090.9283  0.160378 -385.905978 -385.898365 -385.897421 -385.938518  29.905 -1922.996938 -1935.107234 -1945.776142 -1794.161183
40976    gdb_40977              C1OC2(CN=CO2)C=C1       4.18445    1.316080    1.303810   3.1080   70.72 -0.2526 -0.0059  0.2467  1008.5932  0.125892 -437.907746 -437.900736 -437.899792 -437.939473  26.956 -1639.168970 -1648.990741 -1657.880661 -1529.315362
40977    gdb_40978                C1OC=NC11CC=CC1       3.90882    1.255910    1.251860   1.3107   76.57 -0.2432  0.0211  0.2643  1063.6881  0.150242 -401.974715 -401.967406 -401.966462 -402.007299  28.256 -1817.525853 -1828.937731 -1839.013643 -1695.095082
40978    gdb_40979              C1CC2(CCC=C2)C=C1       3.69490    1.203540    1.185490   0.2456   89.92 -0.2299  0.0190  0.2489  1164.4720  0.185306 -349.982210 -349.974477 -349.973533 -350.014442  31.183 -2107.166437 -2120.979165 -2132.834065 -1965.022471
40979    gdb_40980              C1CC2(COC=N2)C=C1       3.95456    1.235760    1.225940   1.5736   77.65 -0.2426  0.0108  0.2533  1082.3794  0.150241 -401.975141 -401.967769 -401.966825 -402.007540  28.424 -1817.793172 -1829.165517 -1839.241429 -1695.246311
40980    gdb_40981              C1CC2(OCC=C2)C=C1       3.89607    1.232230    1.227140   1.3747   83.56 -0.2285  0.0065  0.2350  1112.3409  0.160789 -385.906498 -385.898878 -385.897934 -385.938921  29.854 -1923.323243 -1935.429146 -1946.098054 -1794.414069
40981    gdb_40982              C1OC2(OCC=C2)C=C1       4.06745    1.304220    1.291960   1.3861   76.50 -0.2490  0.0013  0.2503  1041.8919  0.136801 -421.836029 -421.828790 -421.827846 -421.867888  28.229 -1742.770078 -1753.337330 -1762.820246 -1626.621927
40982    gdb_40983             C1CC23C1C1C2C=CC31       3.94054    1.575420    1.499310   0.3583   84.85 -0.2184  0.0047  0.2231   951.3037  0.161180 -348.633409 -348.627067 -348.626122 -348.663551  28.038 -1888.633290 -1901.541778 -1912.210058 -1758.548792
40983    gdb_40984             C1CC23C1N1C2C=CC31       4.06889    1.590640    1.510750   1.8619   81.17 -0.2023 -0.0087  0.1935   930.4048  0.149195 -364.655544 -364.649209 -364.648264 -364.685697  27.635 -1753.919030 -1765.942730 -1776.018015 -1630.218809
40984    gdb_40985             C1CC23C4C=CC2C4N13       4.05940    1.600100    1.530200   1.2182   81.33 -0.2116 -0.0027  0.2089   923.9596  0.149024 -364.673188 -364.666921 -364.665977 -364.703261  27.511 -1764.990799 -1777.057170 -1787.133082 -1641.240377
40985    gdb_40986             C1OC23C1C1C2C=CC31       4.05693    1.614640    1.531650   1.5663   77.10 -0.2256 -0.0026  0.2230   903.3025  0.137112 -384.545881 -384.539733 -384.538789 -384.575921  26.667 -1697.375449 -1708.627941 -1718.110857 -1580.341883
40986    gdb_40987             C1OC23C1N1C2C=CC31       4.21275    1.623240    1.528530   0.2010   74.00 -0.2245 -0.0181  0.2065   885.9117  0.124802 -400.569311 -400.563073 -400.562128 -400.599506  26.397 -1563.473814 -1573.780649 -1582.669942 -1452.914886
40987    gdb_40988             C1OC2C3C4C=CC3C124       4.17962    1.585740    1.507000   1.7229   77.03 -0.2287 -0.0059  0.2228   907.2371  0.137146 -384.544424 -384.538307 -384.537363 -384.574460  26.459 -1696.461169 -1707.733113 -1717.216029 -1579.425093
40988    gdb_40989              C1CC23C1C1C2CCC31       3.67620    1.512630    1.442790   0.2538   87.33 -0.2252  0.0901  0.3153  1013.1981  0.185565 -349.858487 -349.851812 -349.850868 -349.889034  29.132 -2029.529141 -2044.005773 -2055.860674 -1886.327822
40989    gdb_40990              C1CC23C1C1C2CCN31       3.71956    1.558880    1.493990   1.5380   83.91 -0.2265  0.0744  0.3009   977.7628  0.173474 -365.885656 -365.879035 -365.878091 -365.916158  28.630 -1897.973762 -1911.595099 -1922.857003 -1761.121579
40990    gdb_40991              C1CC23C1C1C2COC31       3.86330    1.533700    1.456940   1.5005   79.76 -0.2279  0.0815  0.3095   965.1401  0.161510 -385.780398 -385.773995 -385.773051 -385.810749  27.615 -1844.194358 -1857.063940 -1867.732848 -1713.984985
40991    gdb_40992              C1CC23C1N1C2CCC31       3.79770    1.523380    1.454030   1.7865   83.71 -0.2003  0.0694  0.2697   992.2378  0.173542 -365.881730 -365.875054 -365.874110 -365.912289  28.784 -1895.510161 -1909.096986 -1920.358890 -1758.693746
40992    gdb_40993              C1CC23C4CCC2C4N13       3.77750    1.534870    1.471170   1.4191   83.70 -0.2061  0.0770  0.2831   985.8066  0.173488 -365.897167 -365.890584 -365.889640 -365.927640  28.565 -1905.197018 -1918.842201 -1930.104105 -1768.326637
40993    gdb_40994              C1CC23C4COC2C4N13       3.92576    1.570150    1.498360   0.4960   76.39 -0.2141  0.0686  0.2827   936.1907  0.149486 -401.815858 -401.809564 -401.808620 -401.846107  27.016 -1717.841656 -1729.890456 -1739.966368 -1593.945651
40994    gdb_40995              C1OC23C1C1C2CCC31       3.75449    1.555560    1.479290   1.6468   79.13 -0.2369  0.0665  0.3034   962.3482  0.161548 -385.768201 -385.761737 -385.760793 -385.798627  27.758 -1836.540630 -1849.371934 -1860.040842 -1706.378321
40995    gdb_40996              C1OC23C1C1C2COC31       3.95211    1.576870    1.493020   2.0644   71.83 -0.2331  0.0565  0.2896   915.1890  0.137440 -421.689747 -421.683567 -421.682623 -421.719957  26.227 -1650.976807 -1662.208590 -1671.691506 -1533.793893
40996    gdb_40997              C1OC23C1N1C2CCC31       3.88931    1.559840    1.480970   0.4801   75.89 -0.2194  0.0484  0.2678   944.3806  0.149349 -401.792493 -401.786010 -401.785065 -401.822940  27.461 -1703.179908 -1715.110109 -1725.185393 -1579.408150
40997    gdb_40998              C1OC2C3C4CCC3C124       3.88353    1.525340    1.448240   2.0200   79.49 -0.2362  0.0656  0.3019   967.9795  0.161538 -385.770144 -385.763694 -385.762750 -385.800588  27.556 -1837.759880 -1850.599970 -1861.268878 -1707.608866
40998    gdb_40999              C1OC2C3C4CCN3C124       3.92923    1.568380    1.494910   1.7402   76.18 -0.2377  0.0443  0.2820   935.1518  0.149263 -401.792694 -401.786291 -401.785347 -401.823089  27.123 -1703.306037 -1715.286439 -1725.362351 -1579.501649
40999    gdb_41000              C1OC2C3C4COC3C124       4.09108    1.544070    1.465360   0.5775   72.18 -0.2397  0.0578  0.2975   919.8729  0.137523 -421.691187 -421.685030 -421.684086 -421.721407  26.008 -1651.880419 -1663.126636 -1672.609552 -1534.703781
41000    gdb_41001              C1C2C3CC4OCC24C13       3.10056    1.923600    1.454190   1.7200   79.24 -0.2465  0.0766  0.3231   930.3986  0.162000 -385.797789 -385.791442 -385.790498 -385.828144  27.249 -1855.107367 -1868.012089 -1878.680997 -1724.900504
41001    gdb_41002              C1C2N3CC4OCC24C13       3.22393    1.924970    1.470200   1.5578   75.73 -0.2373  0.0674  0.3048   906.6919  0.150080 -401.827069 -401.820795 -401.819851 -401.857378  26.654 -1724.876659 -1736.938009 -1747.013921 -1601.018305
41002    gdb_41003              C1CC23C1CC1C2CC31       2.93831    1.937690    1.440570   0.1486   86.71 -0.2556  0.0936  0.3493   972.1826  0.185966 -349.886523 -349.879963 -349.879019 -349.916953  28.840 -2047.121983 -2061.670779 -2073.525679 -1903.847246
41003    gdb_41004              C1CC23C1CC1C2CN31       2.99248    1.987860    1.472680   1.7109   83.16 -0.2223  0.0807  0.3030   942.5472  0.174049 -365.914193 -365.907686 -365.906741 -365.944590  28.270 -1915.880986 -1929.573860 -1940.835136 -1778.962915
41004    gdb_41005              C1CC23C1CC1C2OC31       3.00128    1.931690    1.431480   2.1304   78.74 -0.2227  0.0733  0.2960   939.9331  0.161396 -385.795327 -385.788879 -385.787935 -385.825766  27.785 -1853.562440 -1866.403784 -1877.072692 -1723.408288
41005    gdb_41006              C1CC23C1CN1C2CC31       3.05878    1.935610    1.456390   1.5666   83.06 -0.2267  0.0857  0.3125   948.3196  0.174110 -365.916929 -365.910437 -365.909493 -365.947324  28.225 -1917.597851 -1931.300137 -1942.562041 -1780.678524
41006    gdb_41007              C1CC23C1OC1C2CC31       3.06733    1.977370    1.489480   1.5143   79.07 -0.2360  0.0771  0.3131   921.3476  0.161861 -385.805432 -385.799126 -385.798182 -385.835667  27.473 -1859.903418 -1872.833868 -1883.502776 -1729.621254
41007    gdb_41008              C1CC23C1OC1C2NC31       3.10466    1.978070    1.485880   0.2425   75.46 -0.2343  0.0665  0.3009   903.5604  0.150374 -401.837219 -401.831016 -401.830072 -401.867420  26.759 -1731.245875 -1743.351779 -1753.427691 -1607.319750
41008    gdb_41009              C1CC23C1OC1C2OC31       3.13842    1.968420    1.479360   1.6966   71.29 -0.2339  0.0589  0.2928   889.5331  0.137212 -421.712665 -421.706486 -421.705541 -421.742891  26.383 -1665.358058 -1676.590469 -1686.072757 -1548.185185
41009    gdb_41010              C1CC23C4OC2C4CN13       3.16372    1.950770    1.459290   1.8766   75.64 -0.2127  0.0709  0.2836   911.1942  0.149561 -401.839194 -401.832860 -401.831915 -401.869546  26.972 -1732.485206 -1744.508905 -1754.584190 -1608.653834
41010    gdb_41011              C1NC23C1NC1C2OC31       3.13877    1.979150    1.473380   1.8929   71.61 -0.2180  0.0541  0.2720   886.4316  0.138758 -417.871951 -417.865786 -417.864842 -417.902121  26.535 -1604.436347 -1615.676915 -1625.159831 -1486.868143
41011    gdb_41012              C1NC23C1OC1C2NC31       3.15139    2.007830    1.502730   0.9899   71.68 -0.2321  0.0528  0.2849   878.1397  0.139020 -417.871633 -417.865554 -417.864609 -417.901737  26.095 -1604.236799 -1615.531333 -1625.013622 -1486.627179
41012    gdb_41013              C1NC23C1OC1C2OC31       3.19324    1.991970    1.493460   1.3229   67.56 -0.2336  0.0444  0.2780   865.1029  0.125861 -437.746853 -437.740798 -437.739854 -437.776981  25.708 -1538.207164 -1548.628206 -1557.518126 -1427.350169
41013    gdb_41014              C1OC23C1CC1C2CC31       2.99773    1.999590    1.470790   1.7861   78.85 -0.2383  0.0798  0.3181   925.1819  0.162022 -385.800660 -385.794308 -385.793363 -385.830986  27.392 -1856.908945 -1869.810530 -1880.478811 -1726.683885
41014    gdb_41015              C1OC23C1CC1C2OC31       3.07984    1.976630    1.454140   3.3480   71.02 -0.2290  0.0572  0.2862   896.1764  0.137367 -421.707120 -421.700891 -421.699947 -421.737431  26.336 -1661.878520 -1673.079556 -1682.562472 -1544.758986
41015    gdb_41016              C1OC23C1CN1C2CC31       3.12628    1.990060    1.483020   1.1915   75.46 -0.2358  0.0696  0.3054   902.9428  0.150140 -401.830699 -401.824415 -401.823471 -401.860993  26.762 -1727.154517 -1739.209592 -1749.285504 -1603.286750
41016    gdb_41017              C1OC23C1NC1C2NC31       3.12431    2.013760    1.490770   3.2812   72.02 -0.2235  0.0558  0.2793   881.4032  0.139032 -417.869754 -417.863641 -417.862696 -417.899895  26.191 -1603.057709 -1614.330908 -1623.813197 -1485.471308
41017    gdb_41018              C1OC23C1NC1C2OC31       3.16480    1.997610    1.480920   3.3027   67.79 -0.2249  0.0465  0.2714   868.4319  0.125924 -437.745693 -437.739608 -437.738664 -437.775848  25.806 -1537.479254 -1547.881470 -1556.771390 -1426.639201
41018    gdb_41019              C1OC23C1OC1C2CC31       3.12302    2.036640    1.518250   0.6354   71.45 -0.2422  0.0556  0.2978   876.2107  0.137791 -421.714176 -421.708084 -421.707140 -421.744287  26.050 -1666.306224 -1677.593228 -1687.076144 -1549.061187
41019    gdb_41020              C1OC23C1OC1C2NC31       3.17415    2.026400    1.510100   1.7160   67.97 -0.2410  0.0447  0.2857   860.4021  0.126155 -437.744518 -437.738518 -437.737574 -437.774606  25.381 -1536.741931 -1547.197486 -1556.087406 -1425.859835
41020    gdb_41021              C1OC23C1OC1C2OC31       3.21703    2.009650    1.500080   1.7563   63.80 -0.2415  0.0347  0.2762   847.5467  0.113033 -457.619578 -457.613607 -457.612662 -457.649685  24.973 -1470.611895 -1480.197095 -1488.493391 -1366.479286
41021    gdb_41022              C1OC2CC3C4CN3C124       3.14851    1.972480    1.484940   1.4491   75.76 -0.2337  0.0579  0.2916   902.0799  0.150014 -401.822198 -401.815893 -401.814949 -401.852520  26.734 -1721.820063 -1733.861960 -1743.937872 -1597.969866
41022    gdb_41023              C1OC2CC3C4OC3C124       3.17354    1.915550    1.443940   1.3564   71.41 -0.2328  0.0646  0.2974   898.1778  0.137383 -421.705858 -421.699627 -421.698683 -421.736214  26.202 -1661.086604 -1672.286385 -1681.769301 -1543.995307
41023    gdb_41024              C1CC23C1CC21CC3C1       3.17504    1.754710    1.480630   0.2137   87.58 -0.2246  0.0793  0.3039   977.6686  0.184638 -349.828895 -349.822039 -349.821095 -349.859573  29.866 -2010.959895 -2025.322948 -2037.177848 -1867.840779
41024    gdb_41025              C1CC23C1CC21CC3O1       3.26109    1.782260    1.489240   1.8658   80.11 -0.2247  0.0697  0.2943   940.2656  0.159949 -385.748895 -385.742114 -385.741170 -385.779615  28.854 -1824.425942 -1837.058325 -1847.727233 -1694.448120
41025    gdb_41026              C1CC23C1CC21CN3C1       3.19547    1.796560    1.490530   1.8992   83.84 -0.2056  0.0590  0.2647   953.7271  0.172768 -365.848407 -365.841593 -365.840649 -365.879078  29.333 -1874.599679 -1888.099907 -1899.361811 -1737.853545
41026    gdb_41027              C1CC23C1OC21CN3C1       3.31537    1.849450    1.525070   0.7424   76.56 -0.2241  0.0369  0.2610   906.9861  0.148379 -401.765948 -401.759311 -401.758366 -401.796496  28.140 -1686.522681 -1698.356246 -1708.431531 -1562.814302
41027    gdb_41028            C1CC23C4CC2(C4)CN13       3.29071    1.787780    1.514190   1.4992   83.84 -0.2019  0.0624  0.2642   947.1157  0.172913 -365.858169 -365.851424 -365.850480 -365.888760  29.107 -1880.725422 -1894.268948 -1905.530852 -1743.929087
41028    gdb_41029            C1CC23C4CC2(C4)OC13       3.29530    1.814570    1.524840   1.5882   79.87 -0.2339  0.0629  0.2968   927.6409  0.160379 -385.745947 -385.739316 -385.738372 -385.776443  28.598 -1822.576045 -1835.302555 -1845.971463 -1692.457661
41029    gdb_41030            C1CC23C4CC2(CN13)O4       3.39434    1.786110    1.517660   1.0627   76.46 -0.2144  0.0325  0.2469   912.9253  0.147721 -401.756372 -401.749560 -401.748616 -401.787069  28.620 -1680.513655 -1692.237406 -1702.313318 -1556.898775
41030    gdb_41031              C1OC23C1CC21CC3C1       3.22750    1.852840    1.541760   1.5526   80.37 -0.2095  0.0732  0.2828   920.6303  0.160908 -385.755595 -385.749014 -385.748070 -385.786073  28.203 -1828.630252 -1841.388137 -1852.057045 -1698.500573
41031    gdb_41032              C1OC23C1CC21CC3O1       3.30629    1.873970    1.547430   1.3192   73.00 -0.2160  0.0606  0.2766   885.1654  0.136178 -421.671450 -421.664945 -421.664001 -421.701962  27.177 -1639.495274 -1650.523118 -1660.006034 -1522.501869
41032    gdb_41033            C1OC23C4CC2(C4)NC13       3.29041    1.890600    1.563270   0.4573   76.71 -0.2045  0.0588  0.2633   893.7541  0.149182 -401.788025 -401.781525 -401.780581 -401.818418  27.775 -1700.376198 -1712.295731 -1722.371643 -1576.570554
41033    gdb_41034            C1OC23C4CC2(C4)OC13       3.33699    1.921420    1.584690   1.1655   72.80 -0.2185  0.0492  0.2677   871.6589  0.136550 -421.669168 -421.662822 -421.661878 -421.699444  26.938 -1638.063299 -1649.190916 -1658.673832 -1520.921801
41034    gdb_41035            C1OC2CC34CC(C3)C124       3.29564    1.771500    1.495070   1.6272   80.19 -0.2320  0.0643  0.2963   932.7818  0.160717 -385.749514 -385.742922 -385.741978 -385.780030  28.205 -1824.814370 -1837.565353 -1848.234261 -1694.708536
41035    gdb_41036            C1OC2CC34CC(O3)C124       3.39861    1.798090    1.509150   1.6771   72.91 -0.2339  0.0576  0.2914   894.2978  0.136102 -421.668368 -421.661881 -421.660936 -421.698874  27.134 -1637.561292 -1648.600430 -1658.082718 -1520.564121
41036    gdb_41037            C1OC2CC34CN(C3)C124       3.32689    1.812360    1.508600   1.6765   76.51 -0.2185  0.0506  0.2691   908.2933  0.148781 -401.767372 -401.760822 -401.759877 -401.797868  27.684 -1687.416254 -1699.304412 -1709.379697 -1563.675244
41037    gdb_41038            C1CC23C4C2C2C4C32C1       3.39962    1.854790    1.513820   0.4961   82.33 -0.2139  0.0734  0.2873   923.6507  0.161288 -348.640062 -348.633561 -348.632617 -348.670517  28.003 -1892.808107 -1905.616821 -1916.285729 -1762.920020
41038    gdb_41039            C1CC23C4C2C2C4C32O1       3.52955    1.921710    1.567860   1.4659   75.19 -0.2081  0.0708  0.2789   870.7191  0.137189 -384.552076 -384.545809 -384.544865 -384.582408  26.509 -1701.262868 -1712.440686 -1721.923602 -1584.412534
41039    gdb_41040            C1CC23C4C2N2C4C32C1       3.48917    1.885650    1.534570   2.0858   78.09 -0.2075  0.0601  0.2676   898.0647  0.149734 -364.683327 -364.676944 -364.676000 -364.713722  27.080 -1771.353113 -1783.346693 -1793.422605 -1647.804749
41040    gdb_41041          C1CC23C4C5C(N24)C35O1       3.62088    1.948780    1.584780   1.2750   70.94 -0.2081  0.0517  0.2598   847.0629  0.125567 -400.592566 -400.586409 -400.585465 -400.622860  25.619 -1578.066536 -1588.424199 -1597.314119 -1467.569731
41041    gdb_41042            C1OC23C4C2C2C4C32O1       3.67330    1.990420    1.629290   0.7973   67.75 -0.2169  0.0599  0.2768   817.5742  0.113031 -420.463357 -420.457351 -420.456406 -420.493484  25.020 -1509.257664 -1518.821529 -1527.117825 -1405.393629
41042    gdb_41043          C1OCC23C4C5C(C24)C135       3.59237    1.859800    1.534340   1.3544   75.01 -0.2270  0.0661  0.2931   878.0897  0.137409 -384.551975 -384.545687 -384.544743 -384.582370  26.287 -1701.199489 -1712.364129 -1721.847045 -1584.388689
41043    gdb_41044          C1OCC23C4C5C(N24)C135       3.69035    1.875950    1.543760   1.5602   70.79 -0.2189  0.0478  0.2667   856.9593  0.125741 -400.592621 -400.586411 -400.585467 -400.623046  25.415 -1578.101049 -1588.425454 -1597.315374 -1467.686448
41044    gdb_41045          C1CC23CC4C5C(N25)C134       3.21022    2.121270    1.902020   1.7230   77.04 -0.2010  0.0579  0.2589   818.3539  0.149946 -364.673393 -364.667371 -364.666427 -364.703203  26.545 -1765.119439 -1777.339549 -1787.415461 -1641.203981
41045    gdb_41046            C1CC23C4C5C4C12CC35       3.14585    2.080870    1.866920   0.1479   81.21 -0.2104  0.0753  0.2857   843.5424  0.161748 -348.637310 -348.631192 -348.630248 -348.667191  27.280 -1891.081203 -1904.130252 -1914.799160 -1760.832925
41046    gdb_41047            C1CC23C4C5C4C12CN35       3.26093    2.099500    1.910730   1.6592   76.92 -0.1978  0.0594  0.2572   817.2152  0.149974 -364.664250 -364.658243 -364.657298 -364.694046  26.566 -1759.382124 -1771.611647 -1781.686931 -1635.457881
41047    gdb_41048            C1CC23C4C5C4C12OC35       3.29440    2.110900    1.896480   1.7089   73.45 -0.2207  0.0638  0.2845   804.4094  0.137563 -384.558390 -384.552457 -384.551513 -384.588225  25.918 -1705.224960 -1716.612365 -1726.095281 -1588.062754
41048    gdb_41049            C1CC23C4C5N4C2CC135       3.24038    2.080570    1.881520   2.0350   77.47 -0.2155  0.0616  0.2771   823.2084  0.150091 -364.679686 -364.673657 -364.672713 -364.709558  26.385 -1769.068353 -1781.284070 -1791.359982 -1645.191801
41049    gdb_41050            C1CC23C4CC12C1C4N31       3.16590    2.130330    1.884080   1.8338   76.90 -0.2121  0.0679  0.2800   822.2392  0.150075 -364.681193 -364.675129 -364.674185 -364.711112  26.446 -1770.014009 -1782.207764 -1792.283676 -1646.166950
41050    gdb_41051            C1CC23C4NC12C1C4N31       3.24632    2.149680    1.899600   1.4748   73.46 -0.2169  0.0538  0.2707   800.7275  0.138655 -380.721683 -380.715749 -380.714805 -380.751528  25.756 -1646.817677 -1658.203828 -1667.686744 -1529.301556
41051    gdb_41052            C1CC23C4OC12C1C4N31       3.30284    2.164780    1.904620   0.6247   69.40 -0.2271  0.0454  0.2725   784.3147  0.125740 -400.598345 -400.592475 -400.591531 -400.628190  25.135 -1581.692910 -1592.230669 -1601.120589 -1470.914354
41052    gdb_41053            C1NC23C4C5C4C12OC35       3.34740    2.163260    1.911470   0.7297   70.08 -0.2179  0.0491  0.2670   778.9700  0.126113 -400.593707 -400.587891 -400.586946 -400.623403  25.371 -1578.782524 -1589.354168 -1598.243460 -1467.910468
41053    gdb_41054            C1OC23C4C5C2CC13N45       3.28147    2.197670    1.939960   0.9834   69.58 -0.2130  0.0343  0.2473   773.3778  0.126057 -400.584968 -400.579229 -400.578285 -400.614600  24.880 -1573.298722 -1583.918685 -1592.808605 -1462.386507
41054    gdb_41055            C1OC23C4C5C4C12CC35       3.21494    2.168580    1.913990   1.6969   73.55 -0.2249  0.0504  0.2753   795.6100  0.138065 -384.553074 -384.547279 -384.546335 -384.582732  25.501 -1701.889122 -1713.363124 -1722.846040 -1584.615847
41055    gdb_41056            C1OC23C4C5C4C12NC35       3.29447    2.189680    1.926820   2.6255   69.98 -0.2285  0.0428  0.2713   774.8419  0.126668 -400.592811 -400.587165 -400.586221 -400.622369  24.777 -1578.220276 -1588.898596 -1597.788516 -1467.261624
41056    gdb_41057            C1OC23C4C5C4C12OC35       3.35827    2.204020    1.936100   1.9711   66.03 -0.2359  0.0333  0.2692   757.9270  0.113820 -420.470117 -420.464552 -420.463608 -420.499656  24.085 -1513.499625 -1523.340221 -1531.637145 -1409.266615
41057    gdb_41058            C1OC23C4C5N4C2CC135       3.31268    2.169640    1.927700   1.5427   70.05 -0.2314  0.0410  0.2723   775.5241  0.126397 -400.594863 -400.589171 -400.588227 -400.624491  24.575 -1579.507924 -1590.157379 -1599.047299 -1468.593198
41058    gdb_41059            C1OC23CC4C5C2C5C134       3.24666    2.159490    1.902760   1.7339   73.48 -0.2257  0.0547  0.2804   796.3195  0.138063 -384.551711 -384.545929 -384.544985 -384.581354  25.479 -1701.033827 -1712.515987 -1721.998903 -1583.751140
41059    gdb_41060            C1OC23CC4C5C2N5C134       3.27485    2.207170    1.915530   2.1206   69.30 -0.2257  0.0435  0.2692   775.9921  0.126324 -400.592739 -400.587026 -400.586082 -400.622383  24.656 -1578.175095 -1588.811372 -1597.701292 -1467.270409
41060    gdb_41061            C1OC23CC4N5C2C5C134       3.34733    2.158930    1.918200   1.2749   69.88 -0.2323  0.0401  0.2723   776.1028  0.126349 -400.592268 -400.586580 -400.585635 -400.621883  24.613 -1577.879538 -1588.531503 -1597.420796 -1466.956655
41061    gdb_41062            C1OC23CN4C5C2C5C134       3.36115    2.169860    1.937300   1.0426   69.50 -0.2102  0.0382  0.2484   772.7973  0.126130 -400.574233 -400.568538 -400.567594 -400.603817  24.840 -1566.562413 -1577.209986 -1586.099906 -1455.620077
41062    gdb_41063          C1CC23C1C1C4C(C21)N34       3.92714    1.870010    1.657650   1.7224   77.81 -0.2227  0.0726  0.2953   858.1644  0.150219 -364.683743 -364.677861 -364.676917 -364.713503  26.044 -1771.614157 -1783.922118 -1793.998030 -1647.667324
41063    gdb_41064          C1CC23C4C5C(C12)C3N45       3.98810    1.831260    1.619540   2.0227   77.22 -0.2209  0.0724  0.2933   867.2090  0.150534 -364.687965 -364.682098 -364.681154 -364.717759  25.823 -1774.263500 -1786.580874 -1796.656786 -1650.338002
41064    gdb_41065          C1CC23C4C5C(C2N45)N13       4.10916    1.880510    1.671150   1.5383   73.51 -0.2167  0.0645  0.2811   835.9050  0.138679 -380.726360 -380.720645 -380.719701 -380.756022  25.035 -1649.752536 -1661.276112 -1670.759028 -1532.121582
41065    gdb_41066          C1CC23C4C5C2C(C13)N45       3.99773    1.830950    1.641320   1.9585   77.93 -0.2227  0.0721  0.2948   863.2591  0.150330 -364.684178 -364.678281 -364.677336 -364.713968  26.017 -1771.887123 -1784.185672 -1794.260957 -1647.959116
41066    gdb_41067            C1CC23C4C5C4C2C5C13       3.89508    1.816370    1.615780   0.0967   81.78 -0.2369  0.0910  0.3279   887.5800  0.161911 -348.643565 -348.637570 -348.636625 -348.673396  26.891 -1895.006271 -1908.132505 -1918.800785 -1764.726618
41067    gdb_41068            C1CC23C4C5C4C2C5N13       4.01169    1.867140    1.669260   1.2851   77.93 -0.2104  0.0845  0.2949   855.4219  0.150159 -364.683313 -364.677474 -364.676529 -364.713011  26.073 -1771.344328 -1783.679272 -1793.754557 -1647.358590
41068    gdb_41069          C1CC23C4C5C4N(C12)C35       3.99716    1.862220    1.651600   1.5997   77.71 -0.2097  0.0689  0.2786   859.0836  0.150098 -364.672801 -364.666907 -364.665963 -364.702560  26.170 -1764.747953 -1777.048385 -1787.124297 -1640.800493
41069    gdb_41070            C1CC23C4C5C4N2C5C13       4.00034    1.873120    1.660460   1.6137   78.17 -0.2191  0.0801  0.2992   857.3305  0.150346 -364.687246 -364.681368 -364.680424 -364.717002  26.014 -1773.812321 -1786.122792 -1796.198704 -1649.862978
41070    gdb_41071          C1OC23C4C5C(C12)C3N45       4.09489    1.879750    1.661550   2.5444   69.39 -0.2222  0.0611  0.2832   819.5986  0.126435 -400.598109 -400.592499 -400.591555 -400.627730  24.352 -1581.544818 -1592.245729 -1601.135649 -1470.625700
41071    gdb_41072          C1OC23C4C5C2C(C13)N45       4.09890    1.882980    1.686910   1.2727   70.23 -0.2209  0.0599  0.2808   814.9634  0.126311 -400.594974 -400.589337 -400.588393 -400.624589  24.516 -1579.577577 -1590.261546 -1599.151466 -1468.654694
41072    gdb_41073            C1OC23C4C5C4C2C5C13       3.99358    1.867110    1.659390   1.6639   73.90 -0.2235  0.0730  0.2965   839.0297  0.137948 -384.556022 -384.550291 -384.549347 -384.585672  25.380 -1703.739018 -1715.253181 -1724.736097 -1586.460724
41073    gdb_41074          C1OC23C4C5C4N(C12)C35       4.09837    1.906690    1.690970   0.8294   70.03 -0.2177  0.0529  0.2706   812.7521  0.125943 -400.582031 -400.576384 -400.575440 -400.611623  24.739 -1571.455728 -1582.133422 -1591.023342 -1460.518412
41074    gdb_41075          C1OC2C3C4C5C(N35)C124       4.20166    1.849890    1.674130   1.8369   70.51 -0.2350  0.0532  0.2882   817.4790  0.126470 -400.596338 -400.590716 -400.589772 -400.625971  24.288 -1580.433500 -1591.126881 -1600.016801 -1469.521912
41075    gdb_41076            C1OC2C3C4C5C3C12N45       4.11996    1.886760    1.688080   1.3127   70.33 -0.2346  0.0526  0.2872   813.4459  0.126307 -400.594866 -400.589244 -400.588299 -400.624486  24.356 -1579.509806 -1590.203187 -1599.092480 -1468.590061
41076    gdb_41077            C1OC2C3C4C5C4C12C35       4.08994    1.835020    1.647470   1.9215   74.23 -0.2456  0.0706  0.3162   841.3955  0.138121 -384.557985 -384.552269 -384.551325 -384.587657  25.141 -1704.970818 -1716.494394 -1725.977310 -1587.706329
41077    gdb_41078            C1OC2C3C4C5C4C12N35       4.20728    1.882270    1.686090   2.9759   70.73 -0.2288  0.0605  0.2893   814.3839  0.126404 -400.597857 -400.592256 -400.591311 -400.627455  24.292 -1581.386686 -1592.093244 -1600.982537 -1470.453135
41078    gdb_41079            C1OC2C3C4C5N4C3C125       4.19300    1.850370    1.651460   1.3818   69.82 -0.2308  0.0565  0.2873   821.1379  0.126691 -400.601264 -400.595674 -400.594730 -400.630901  24.085 -1583.524609 -1594.238070 -1603.127990 -1472.615531
41079    gdb_41080              C1C2CC3C1C21COC31       3.38571    1.837610    1.587820   1.8559   78.25 -0.2430  0.0721  0.3151   900.1523  0.162751 -385.800727 -385.794676 -385.793731 -385.830701  26.665 -1856.950988 -1870.041453 -1880.709734 -1726.505045
41080    gdb_41081            C1CC23C4CC(C12)C3O4       3.25275    1.804740    1.619990   1.6791   79.15 -0.2362  0.0687  0.3049   905.2538  0.161521 -385.776933 -385.770643 -385.769699 -385.807120  27.587 -1842.020039 -1854.960530 -1865.629438 -1711.707755
41081    gdb_41082            C1CC23C4CC(C2O4)N13       3.46102    1.867240    1.610090   1.1878   74.53 -0.2188  0.0728  0.2916   879.4198  0.150468 -401.846227 -401.840212 -401.839268 -401.876187  26.326 -1736.898476 -1749.122352 -1759.198264 -1612.821122
41082    gdb_41083            C1CC23C4CC2C(C4)C13       3.24398    1.815450    1.562550   0.1665   85.84 -0.2449  0.0953  0.3402   946.7552  0.186621 -349.886272 -349.879952 -349.879007 -349.916395  28.361 -2046.964478 -2061.663877 -2073.518149 -1903.497096
41083    gdb_41084            C1CC23C4CC2C(O4)C13       3.39876    1.831040    1.583030   1.7866   78.63 -0.2348  0.0861  0.3209   905.5750  0.162320 -385.804997 -385.798852 -385.797908 -385.835045  27.103 -1859.630452 -1872.661931 -1883.330839 -1729.230944
41084    gdb_41085            C1OC23C4CC(C12)C3O4       3.33628    1.831270    1.643370   2.3749   71.41 -0.2469  0.0424  0.2892   863.4757  0.137219 -421.684012 -421.677867 -421.676923 -421.714137  26.359 -1647.378042 -1658.631789 -1668.114705 -1530.141791
41085    gdb_41086            C1OC23C4CC2C(C4)C13       3.30625    1.870660    1.606320   1.5464   77.85 -0.2256  0.0762  0.3017   897.1143  0.162628 -385.797231 -385.791162 -385.790218 -385.827182  26.912 -1854.757217 -1867.836387 -1878.505295 -1724.296841
41086    gdb_41087            C1OC23C4CC2C(O4)C13       3.47100    1.884130    1.625200   1.2350   70.89 -0.2366  0.0609  0.2975   857.0554  0.138255 -421.714158 -421.708262 -421.707318 -421.744037  25.649 -1666.294929 -1677.704925 -1687.187841 -1548.904310
41087    gdb_41088            C1OC23C4CC2N(C4)C13       3.39829    1.900180    1.630720   0.6904   74.21 -0.2144  0.0560  0.2703   871.6475  0.150585 -401.817109 -401.811109 -401.810165 -401.847011  26.374 -1718.626669 -1730.859957 -1740.935869 -1594.512919
41088    gdb_41089              C1OC2C3CC4CN3C124       3.32840    1.834240    1.680810   1.3892   75.75 -0.2250  0.0279  0.2529   873.1829  0.149513 -401.787175 -401.780871 -401.779926 -401.817398  27.030 -1699.842815 -1711.885340 -1721.960625 -1575.930495
41089    gdb_41090              C1OC2C3CC4OC3C124       3.39790    1.812350    1.651160   0.6459   71.74 -0.2466  0.0443  0.2909   860.6930  0.137224 -421.685123 -421.678949 -421.678004 -421.715307  26.256 -1648.075205 -1659.310754 -1668.793042 -1530.875976
41090    gdb_41091              C1OC2C3CN4CC3C124       3.36301    1.863720    1.715040   2.4701   75.68 -0.2296  0.0466  0.2762   862.0176  0.149939 -401.793592 -401.787428 -401.786484 -401.823682  26.640 -1703.869540 -1715.999917 -1726.075829 -1579.873762
41091    gdb_41092              C1C2OC3C1C21COC31       3.55607    1.853060    1.608460   1.8248   71.15 -0.2443  0.0620  0.3063   859.5919  0.138429 -421.717147 -421.711273 -421.710329 -421.747045  25.382 -1668.170553 -1679.594354 -1689.077270 -1550.791857
41092    gdb_41093              C1C2CC34CC1C23CO4       2.96772    1.915240    1.759040   1.7105   77.53 -0.2281  0.0595  0.2876   882.2301  0.161492 -385.794781 -385.788287 -385.787343 -385.825100  27.896 -1853.219820 -1866.032298 -1876.701206 -1722.990367
41093    gdb_41094              C1C2CC34CN1C23CO4       3.03996    1.955340    1.784640   1.7003   73.77 -0.2069  0.0471  0.2540   855.9568  0.149570 -401.820204 -401.813805 -401.812860 -401.850454  27.234 -1720.568810 -1732.551721 -1742.627006 -1596.673433
41094    gdb_41095              C1C2CC34COC23C1C4       2.87980    1.930440    1.793510   1.6277   77.63 -0.2250  0.0596  0.2846   881.3329  0.161487 -385.793198 -385.786697 -385.785753 -385.823528  27.882 -1852.226473 -1865.034559 -1875.703467 -1722.003923
41095    gdb_41096              C1CC23C4CC12CC3O4       2.98726    1.866640    1.758070   1.9222   78.04 -0.2178  0.0689  0.2867   888.8978  0.160943 -385.796780 -385.790176 -385.789232 -385.827259  28.186 -1854.474210 -1867.217663 -1877.886571 -1724.345159
41096    gdb_41097              C1C2CC34CCC23C1C4       2.85361    1.849160    1.736470   0.1900   85.23 -0.2118  0.0848  0.2966   932.3723  0.185046 -349.875697 -349.868842 -349.867898 -349.906333  29.666 -2040.328571 -2054.692252 -2066.547152 -1897.183100
41097    gdb_41098              C1CC23C4CC2OC13C4       2.97650    1.890720    1.788820   1.7105   77.90 -0.2261  0.0643  0.2904   885.9979  0.161104 -385.797769 -385.791186 -385.790242 -385.828196  28.197 -1855.094817 -1867.851447 -1878.520355 -1724.933135
41098    gdb_41099              C1C2CC34CCC23N1C4       2.92695    1.895480    1.765660   1.5366   81.27 -0.1943  0.0684  0.2627   903.6786  0.173376 -365.904362 -365.897651 -365.896707 -365.934866  28.879 -1909.711945 -1923.276807 -1934.538711 -1772.861017
41099    gdb_41100              C1C2OC34CCC23N1C4       3.04463    1.941380    1.810060   0.9500   74.10 -0.2073  0.0460  0.2533   858.7526  0.149180 -401.822944 -401.816460 -401.815516 -401.853292  27.536 -1722.288184 -1734.217758 -1744.293670 -1598.454303
41100    gdb_41101              C1NC23C4CC2OC13C4       3.00723    1.932330    1.819850   2.3593   74.48 -0.2127  0.0547  0.2673   858.3043  0.149648 -401.832586 -401.826102 -401.825158 -401.862864  27.741 -1728.338626 -1740.268200 -1750.344112 -1604.460819
41101    gdb_41102              C1OC23C4CC12CC3O4       3.01839    1.947090    1.816090   1.8362   70.64 -0.2322  0.0486  0.2807   838.7145  0.137271 -421.712214 -421.705943 -421.704998 -421.742415  26.444 -1665.075051 -1676.249731 -1685.732020 -1547.886490
41102    gdb_41103              C1C2CC34COC23C1N4       2.95858    1.948720    1.820390   2.3216   74.21 -0.2153  0.0504  0.2657   856.8332  0.150181 -401.832687 -401.826342 -401.825398 -401.862879  27.215 -1728.402004 -1740.418802 -1750.494714 -1604.470232
41103    gdb_41104              C1OC23C4CC2OC13C4       3.00267    1.966880    1.844040   1.3646   70.47 -0.2369  0.0379  0.2748   836.9254  0.137428 -421.710806 -421.704567 -421.703623 -421.740958  26.429 -1664.191519 -1675.386279 -1684.869195 -1546.972210
41104    gdb_41105            C1OC23CC4OC(C2)C134       3.10879    1.934710    1.783130   0.9071   70.46 -0.2335  0.0450  0.2785   838.7673  0.137271 -421.714076 -421.707819 -421.706875 -421.744259  26.448 -1666.243473 -1677.426938 -1686.909854 -1549.043617
41105    gdb_41106            C1CC23C=CC(C=C2)C13       2.98024    1.926800    1.746220   0.0731   82.82 -0.2166 -0.0058  0.2107   887.0033  0.162211 -348.695513 -348.689238 -348.688294 -348.725458  28.266 -1927.604109 -1940.554640 -1951.223548 -1797.395992
41106    gdb_41107            C1CC23C=CC(C=C2)N13       3.01456    1.997030    1.814450   0.9285   79.03 -0.2032 -0.0122  0.1909   855.5269  0.149812 -364.733418 -364.727194 -364.726250 -364.763317  27.796 -1802.785666 -1814.879020 -1824.954932 -1678.926057
41107    gdb_41108            C1OC23C=CC(C=C2)C13       3.06386    1.976350    1.780490   1.7574   74.88 -0.2267 -0.0148  0.2120   841.2277  0.138207 -384.604576 -384.598549 -384.597605 -384.634379  26.732 -1734.207090 -1745.535510 -1755.018426 -1617.024805
41108    gdb_41109              C1OC2C3C=CC12C=C3       3.04613    1.977750    1.799350   1.7484   75.22 -0.2277 -0.0135  0.2142   839.8830  0.138197 -384.607545 -384.601489 -384.600545 -384.637397  26.627 -1736.070164 -1747.380387 -1756.863303 -1618.918627
41109    gdb_41110           C1CC23C=CC4C(C12)N34       3.52060    1.928610    1.562620   1.6184   79.03 -0.2079  0.0003  0.2082   884.6437  0.150453 -364.752185 -364.745940 -364.744996 -364.782305  27.020 -1814.562128 -1826.642303 -1836.718215 -1690.841198
41110    gdb_41111           C1CC23C=CC4C(C24)C13       3.40403    1.897930    1.530090   0.3993   82.99 -0.2112  0.0163  0.2275   911.1162  0.162094 -348.706334 -348.699995 -348.699050 -348.736486  27.888 -1934.394384 -1947.304754 -1957.973035 -1804.316161
41111    gdb_41112           C1CC23C=CC4C(C24)N13       3.48877    1.966340    1.587910   1.3806   79.19 -0.2056  0.0060  0.2115   875.9601  0.150151 -364.737196 -364.730988 -364.730044 -364.767220  27.164 -1805.156395 -1817.259789 -1827.335701 -1681.375225
41112    gdb_41113             C1CC23C=CC4C2N4C13       3.46015    1.949190    1.553180   1.5483   79.61 -0.2269  0.0002  0.2271   884.5010  0.150134 -364.742671 -364.736392 -364.735448 -364.772778  27.261 -1808.592007 -1820.650848 -1830.726760 -1684.862920
41113    gdb_41114           C1CC23N=CN4C(C24)C13       3.52893    1.981930    1.598220   2.0692   74.54 -0.2380 -0.0099  0.2281   854.1347  0.138794 -380.804225 -380.798144 -380.797200 -380.834231  26.000 -1698.613525 -1709.907432 -1719.390348 -1581.198433
41114    gdb_41115           C1OC23C=CC4C(C24)C13       3.47249    1.972460    1.576620   1.7554   75.36 -0.2231  0.0058  0.2289   859.7105  0.138185 -384.624478 -384.618431 -384.617487 -384.654419  26.271 -1746.695774 -1758.011644 -1767.494560 -1629.600085
41115    gdb_41116             C1OC23C=CC4C2N4C13       3.52274    2.021060    1.594770   0.8892   72.19 -0.2383 -0.0126  0.2257   835.3566  0.126048 -400.658317 -400.652289 -400.651345 -400.688249  25.751 -1619.325880 -1629.764492 -1638.654412 -1508.601917
41116    gdb_41117             C1OC2C3C4C=CC12C34       3.53379    1.927740    1.554420   1.6126   75.21 -0.2210  0.0045  0.2255   865.3956  0.138288 -384.622736 -384.616681 -384.615737 -384.652713  26.142 -1745.602654 -1756.913503 -1766.396419 -1628.529555
41117    gdb_41118             C1OC2C3C4C=CC12N34       3.65947    1.953790    1.586250   2.4207   71.35 -0.2196 -0.0125  0.2071   840.1786  0.126630 -400.666559 -400.660622 -400.659677 -400.696469  25.255 -1624.497809 -1634.993525 -1643.882817 -1513.760041
41118    gdb_41119             C1OC2C3C4N3C=NC124       3.66300    2.015200    1.623670   0.6935   66.95 -0.2488 -0.0236  0.2252   809.4552  0.114882 -416.716410 -416.710611 -416.709667 -416.746245  24.271 -1507.175589 -1516.868721 -1525.165645 -1402.768132
41119    gdb_41120             C1CC23C=CC4C2C1C34       3.76445    1.890290    1.503010   0.2312   82.42 -0.2145  0.0082  0.2227   905.0349  0.162778 -348.707761 -348.701723 -348.700779 -348.737636  26.917 -1935.289839 -1948.389090 -1959.057998 -1805.037796
41120    gdb_41121             C1CC23C=CC4C2C1N34       3.85110    1.942830    1.545370   1.5469   78.61 -0.2124 -0.0047  0.2077   875.3254  0.151018 -364.743339 -364.737382 -364.736438 -364.773157  26.255 -1809.011183 -1821.272081 -1831.347993 -1685.100746
41121    gdb_41122             C1CC23C=CC4C2N1C34       3.83142    1.943640    1.533360   1.4273   78.59 -0.2254 -0.0017  0.2237   876.0875  0.150908 -364.737576 -364.731646 -364.730701 -364.767369  26.216 -1805.394849 -1817.672690 -1827.747974 -1681.468724
41122    gdb_41123             C1OC23C=CC4C2C1C34       3.85430    1.980420    1.564400   1.4294   74.85 -0.2131  0.0004  0.2135   849.6897  0.138529 -384.622755 -384.616995 -384.616051 -384.652409  25.503 -1745.614576 -1757.110541 -1766.593457 -1628.338792
41123    gdb_41124             C1OC2C3C4C=CC13C24       3.94401    1.912790    1.536280   1.5293   74.76 -0.2181 -0.0002  0.2180   856.1065  0.138902 -384.624852 -384.619118 -384.618174 -384.654498  25.348 -1746.930463 -1758.442743 -1767.925659 -1629.649658
41124    gdb_41125             C1CC23C=CC4C2CC134       2.79013    2.232730    1.704370   0.3149   83.86 -0.2047  0.0028  0.2075   872.3773  0.161174 -348.633895 -348.627581 -348.626637 -348.663882  28.222 -1888.938259 -1901.864317 -1912.533225 -1758.756497
41125    gdb_41126             C1CC23C=CC4C2OC134       2.95864    2.202870    1.714480   1.6793   76.13 -0.2114 -0.0113  0.2001   837.2808  0.136367 -384.552071 -384.545797 -384.544853 -384.582110  27.312 -1701.259730 -1712.433155 -1721.916071 -1584.225537
41126    gdb_41127             C1CC23C=CC4N2CC134       2.89480    2.215270    1.705090   1.9041   80.30 -0.1972 -0.0139  0.1833   855.4640  0.149059 -364.656040 -364.649691 -364.648746 -364.686097  27.882 -1754.230275 -1766.245190 -1776.320474 -1630.469812
41127    gdb_41128             C1NC23C=CC4C2NC134       2.93316    2.252680    1.710390   0.5897   76.47 -0.2100 -0.0069  0.2030   830.9858  0.137884 -380.701539 -380.695334 -380.694390 -380.731504  27.163 -1634.177136 -1645.393231 -1654.876147 -1516.736316
41128    gdb_41129             C1NC23C=CC4C2OC134       3.01319    2.242740    1.717450   0.9138   72.58 -0.2139 -0.0148  0.1991   814.7566  0.124902 -400.583601 -400.577410 -400.576466 -400.613604  26.688 -1572.440918 -1582.777246 -1591.667166 -1461.761508
41129    gdb_41130             C1OC23C=CC4C2CC134       2.88643    2.308700    1.722890   1.6512   76.04 -0.2178 -0.0081  0.2098   828.4143  0.137100 -384.544054 -384.537954 -384.537010 -384.573931  26.709 -1696.228991 -1707.511602 -1716.994518 -1579.093141
41130    gdb_41131             C1OC23C=CC4C2NC134       2.96769    2.302450    1.727710   1.3535   72.17 -0.2206 -0.0170  0.2036   808.7807  0.125588 -400.579398 -400.573384 -400.572439 -400.609248  26.041 -1569.803497 -1580.250895 -1589.140187 -1459.028078
41131    gdb_41132             C1OC23C=CC4C2OC134       3.01983    2.297890    1.722060   2.4328   68.56 -0.2249 -0.0245  0.2004   796.2494  0.112241 -420.456782 -420.450764 -420.449820 -420.486669  25.725 -1505.131792 -1514.688127 -1522.985051 -1401.117155
41132    gdb_41133             C1OC23CC4C2C=CC134       2.87392    2.284580    1.727500   1.6310   75.89 -0.2148 -0.0059  0.2089   830.7403  0.137017 -384.544523 -384.538403 -384.537458 -384.574417  26.813 -1696.523292 -1707.793354 -1717.275642 -1579.398110
41133    gdb_41134             C1OC23CN4C2C=CC134       2.99485    2.248250    1.703980   0.5173   73.02 -0.2173 -0.0263  0.1910   818.5226  0.124785 -400.568113 -400.561880 -400.560936 -400.598193  26.561 -1562.722058 -1573.032031 -1581.921951 -1452.090967
41134    gdb_41135               C1CC23C=CCC2CC13       3.13686    1.618380    1.310810   0.0701   87.72 -0.2231  0.0220  0.2452  1045.9425  0.185402 -349.945003 -349.937766 -349.936821 -349.976450  30.139 -2083.818710 -2097.942682 -2109.796955 -1941.182149
41135    gdb_41136               C1CC23C=CCC2OC13       3.25871    1.676790    1.332200   1.4936   80.43 -0.2300  0.0127  0.2427   997.8606  0.161479 -385.870402 -385.863429 -385.862485 -385.901618  28.604 -1900.672678 -1913.184580 -1923.853488 -1771.006101
41136    gdb_41137               C1CC23N=COC2CC13       3.29535    1.725900    1.375290   1.4927   75.11 -0.2339  0.0140  0.2479   957.0092  0.150301 -401.938629 -401.931866 -401.930922 -401.969739  27.470 -1794.881563 -1806.636062 -1816.711974 -1671.525844
41137    gdb_41138               C1NC23C=CCC2OC13       3.28576    1.719620    1.345160   2.0539   76.84 -0.2141  0.0038  0.2179   970.4673  0.150009 -401.906643 -401.899763 -401.898819 -401.937803  28.051 -1774.810060 -1786.491140 -1796.567052 -1651.485716
41138    gdb_41139               C1OC23C=CCC2CC13       3.18466    1.692230    1.334680   1.7588   80.21 -0.2266  0.0080  0.2346   995.6860  0.161591 -385.868195 -385.861239 -385.860295 -385.899453  28.498 -1899.287765 -1911.810335 -1922.479243 -1769.647544
41139    gdb_41140               C1OC23C=CCC2NC13       3.25541    1.728330    1.341990   2.4130   76.73 -0.2185  0.0024  0.2209   969.7864  0.150108 -401.906827 -401.899964 -401.899020 -401.937978  28.001 -1774.925522 -1786.617269 -1796.693181 -1651.595530
41140    gdb_41141               C1OC23C=CCC2OC13       3.30350    1.754900    1.358410   1.2241   73.09 -0.2329 -0.0026  0.2304   946.9426  0.137572 -421.790382 -421.783709 -421.782765 -421.821340  26.987 -1714.126175 -1725.048596 -1734.531512 -1597.412638
41141    gdb_41142               C1OC2CC3CC=CC123       3.27674    1.630410    1.311980   1.8758   80.24 -0.2336  0.0111  0.2447  1002.5626  0.161621 -385.866593 -385.859643 -385.858699 -385.897836  28.413 -1898.282496 -1910.808831 -1921.477739 -1768.632861
41142    gdb_41143               C1OC2CC3OC=NC123       3.44626    1.741970    1.384620   1.4300   67.91 -0.2464  0.0013  0.2478   912.0797  0.126425 -437.857763 -437.851274 -437.850330 -437.888649  25.782 -1607.804187 -1617.952890 -1626.842810 -1497.422844
41143    gdb_41144               C1OC2CN3CC=CC123       3.41487    1.677130    1.349900   2.4354   77.31 -0.2111  0.0032  0.2144   967.0828  0.149745 -401.902351 -401.895577 -401.894633 -401.933338  27.582 -1772.116791 -1783.864387 -1793.940299 -1648.683889
41144    gdb_41145             C1CC23CC(C2)C=CC13       2.86561    1.870210    1.435140   0.1639   87.10 -0.2294  0.0184  0.2478   983.0709  0.186375 -349.929907 -349.923181 -349.922237 -349.960384  29.641 -2074.345834 -2088.790463 -2100.645363 -1931.100589
41145    gdb_41146             C1CC23CC(O2)C=CC13       2.93736    1.965290    1.491870   1.5223   79.56 -0.2245  0.0047  0.2292   930.7536  0.161922 -385.855181 -385.848580 -385.847636 -385.885624  28.478 -1891.121363 -1903.866699 -1914.535607 -1760.969722
41146    gdb_41147             C1OC23CC(C2)C=CC13       2.93844    1.917550    1.465140   1.6582   79.28 -0.2343  0.0075  0.2418   934.6117  0.162512 -385.848516 -385.842044 -385.841100 -385.878855  28.056 -1886.939016 -1899.765300 -1910.434208 -1756.722113
41147    gdb_41148               C1OC2C=CC3CC12C3       2.93929    1.910900    1.461070   2.0000   79.48 -0.2388  0.0025  0.2413   936.3853  0.162371 -385.842993 -385.836475 -385.835530 -385.873403  28.018 -1883.473284 -1896.270702 -1906.938983 -1753.300934
41148    gdb_41149               C1OC2C=CC3CC12O3       3.02450    1.967270    1.496720   1.3862   71.85 -0.2411 -0.0140  0.2271   890.9469  0.137980 -421.756145 -421.749810 -421.748865 -421.786453  26.789 -1692.642149 -1703.776669 -1713.258957 -1575.520732
41149    gdb_41150              C1CC23CC(C2)CCC13       2.72078    1.781500    1.361870   0.1431   88.65 -0.2611  0.0863  0.3474  1046.7353  0.210028 -351.143960 -351.136801 -351.135857 -351.174909  31.240 -2208.323398 -2224.273421 -2237.314314 -2052.003376
41150    gdb_41151              C1CC23CC(C2)COC13       2.79047    1.878520    1.425170   1.2442   81.77 -0.2408  0.0890  0.3299   984.8392  0.185967 -387.063985 -387.057088 -387.056144 -387.094750  29.663 -2021.805133 -2036.141831 -2047.996731 -1878.484587
41151    gdb_41152              C1CC23CC(C2)OCC13       2.84663    1.811360    1.400630   1.4093   81.58 -0.2356  0.0883  0.3240   993.1887  0.185984 -387.058143 -387.051240 -387.050295 -387.088906  29.802 -2018.139225 -2032.472158 -2044.326431 -1874.817424
41152    gdb_41153              C1CC23CC(CCC12)O3       2.81124    1.860510    1.409770   1.4865   81.14 -0.2279  0.0768  0.3048   994.2372  0.185783 -387.071897 -387.064850 -387.063906 -387.102890  30.003 -2026.769984 -2041.012556 -2052.867456 -1883.592510
41153    gdb_41154              C1CC23CC(COC12)O3       2.85644    1.965020    1.472010   1.9711   74.59 -0.2301  0.0707  0.3009   936.0978  0.161524 -422.986207 -422.979380 -422.978435 -423.017077  28.455 -1836.665505 -1849.268395 -1859.936676 -1706.525786
41154    gdb_41155              C1OC23CC(C2)CCC13       2.78239    1.830260    1.394940   1.9342   80.90 -0.2386  0.0795  0.3180   995.3633  0.186418 -387.065227 -387.058375 -387.057431 -387.095969  29.548 -2022.584499 -2036.949435 -2048.804335 -1879.249520
41155    gdb_41156              C1OC23CC(C2)COC13       2.84946    1.929760    1.459120   1.5505   74.09 -0.2447  0.0720  0.3168   935.0118  0.162231 -422.981738 -422.975141 -422.974197 -423.012304  27.993 -1833.861167 -1846.608385 -1857.277293 -1703.530685
41156    gdb_41157              C1OC23CC(C2)OCC13       2.91811    1.857230    1.434250   0.8784   73.92 -0.2441  0.0793  0.3235   942.7775  0.162310 -422.977513 -422.970914 -422.969970 -423.008075  28.118 -1831.209941 -1843.955904 -1854.624812 -1700.876950
41157    gdb_41158                C1OC2CCC3CC12C3       2.78545    1.821440    1.389820   1.8829   81.22 -0.2390  0.0759  0.3149   996.9892  0.186341 -387.060891 -387.054006 -387.053061 -387.091697  29.492 -2019.863620 -2034.207848 -2046.062120 -1876.568802
41158    gdb_41159                C1OC2CCC3CC12O3       2.87279    1.874200    1.428890   1.6983   73.79 -0.2379  0.0710  0.3089   948.6123  0.161908 -422.980139 -422.973428 -422.972483 -423.010829  28.330 -1832.857780 -1845.533462 -1856.201742 -1702.605109
41159    gdb_41160                C1OC2COC3CC12C3       2.91502    1.853640    1.430500   1.6993   74.29 -0.2409  0.0677  0.3086   944.3359  0.162194 -422.972496 -422.965855 -422.964910 -423.003126  28.086 -1828.061729 -1840.781336 -1851.449617 -1697.771408
41160    gdb_41161             C1CC23CC(C=CC2)C13       2.85070    1.736630    1.566380   0.2160   87.77 -0.2209  0.0192  0.2402   975.1358  0.185732 -349.871305 -349.864504 -349.863559 -349.901836  30.035 -2037.572551 -2051.970118 -2063.824390 -1894.361192
41161    gdb_41162             C1CC23CC(N=CO2)C13       3.05006    1.857040    1.693000   2.1597   75.94 -0.2290  0.0143  0.2432   884.0028  0.150382 -401.868727 -401.862323 -401.861378 -401.899004  27.487 -1751.017429 -1762.997203 -1773.072488 -1627.138995
41162    gdb_41163             C1CC23CC=CC(O2)C13       3.36262    1.774640    1.471790   1.6791   79.03 -0.2339  0.0099  0.2438   942.4759  0.161665 -385.855493 -385.848864 -385.847920 -385.885943  28.517 -1891.317146 -1904.044911 -1914.713819 -1761.169897
41163    gdb_41164               C1NC2C3CC12OC=N3       3.07824    1.876780    1.703780   1.8634   72.11 -0.2292  0.0040  0.2333   861.2949  0.138863 -417.894892 -417.888538 -417.887594 -417.925181  26.898 -1618.832030 -1629.954000 -1639.436916 -1501.338500
41164    gdb_41165             C1OC23CC(C=CC2)C13       2.97325    1.756020    1.558190   1.7262   79.93 -0.2294  0.0078  0.2372   935.3693  0.161431 -385.779433 -385.772765 -385.771821 -385.809930  28.838 -1843.588812 -1856.292104 -1866.961012 -1713.471055
41165    gdb_41166               C1OC2C3CC12CC=C3       2.92232    1.770580    1.583740   1.9154   80.19 -0.2304  0.0091  0.2395   932.7264  0.161400 -385.776732 -385.770039 -385.769095 -385.807275  28.769 -1841.893910 -1854.581514 -1865.250422 -1711.805019
41166    gdb_41167               C1OC2C3CC12OC=N3       3.09535    1.903220    1.727920   2.7818   68.68 -0.2399  0.0034  0.2432   841.2594  0.125939 -437.769761 -437.763502 -437.762558 -437.800023  26.114 -1552.582140 -1562.875170 -1571.765090 -1441.809232
41167    gdb_41168               C1OC2C3NC12CC=C3       3.01107    1.779910    1.591240   1.8495   76.46 -0.2309 -0.0044  0.2265   910.9475  0.149744 -401.807840 -401.801224 -401.800280 -401.838337  28.242 -1712.810288 -1724.657031 -1734.732943 -1589.069906
41168    gdb_41169               C1OC2C3OC12CC=C3       3.05901    1.782440    1.592580   0.7100   73.00 -0.2394 -0.0087  0.2307   896.6999  0.136486 -421.682557 -421.675915 -421.674971 -421.713122  27.911 -1646.465017 -1657.406891 -1666.889807 -1529.504869
41169    gdb_41170             C1CC23CC(CC12)C=C3       3.02080    1.823440    1.528210   0.2758   85.89 -0.2235  0.0224  0.2459   958.9901  0.186776 -349.943394 -349.936810 -349.935866 -349.973724  29.322 -2082.809048 -2097.342783 -2109.197684 -1939.471559
41170    gdb_41171             C1CC23CC(OC12)C=C3       3.13347    1.886860    1.582270   1.4879   78.65 -0.2389  0.0072  0.2461   907.3874  0.162631 -385.861557 -385.855221 -385.854277 -385.891709  27.920 -1895.122361 -1908.033986 -1918.702894 -1764.788114
41171    gdb_41172             C1CC23OC(CC12)C=C3       3.14055    1.905550    1.582950   1.5228   78.52 -0.2359  0.0113  0.2472   908.3767  0.162384 -385.870674 -385.864253 -385.863309 -385.900943  28.040 -1900.843360 -1913.701647 -1924.370555 -1770.582532
41172    gdb_41173             C1CC23OC(OC12)C=C3       3.26808    1.975190    1.642770   1.6878   71.24 -0.2452 -0.0028  0.2424   856.6082  0.138082 -421.791725 -421.785554 -421.784610 -421.821799  26.660 -1714.968919 -1726.206350 -1735.689266 -1597.700665
41173    gdb_41174             C1OC23CC(CC12)C=C3       3.08033    1.875450    1.570220   1.8728   78.04 -0.2293  0.0123  0.2416   909.7813  0.162817 -385.858612 -385.852288 -385.851344 -385.888783  27.762 -1893.274347 -1906.193502 -1916.862410 -1762.952023
41174    gdb_41175             C1OC23CC(OC12)C=C3       3.19229    1.939770    1.624460   0.8123   71.10 -0.2409 -0.0047  0.2362   859.4377  0.138478 -421.773308 -421.767214 -421.766270 -421.803311  26.430 -1703.412086 -1714.697835 -1724.180751 -1586.099279
41175    gdb_41176               C1OC2CC3CC12C=C3       3.12242    1.857870    1.565050   1.5680   78.27 -0.2341  0.0114  0.2456   909.8155  0.162911 -385.859111 -385.852776 -385.851832 -385.889324  27.621 -1893.587474 -1906.499726 -1917.168634 -1763.291505
41176    gdb_41177               C1OC2CC3OC12C=C3       3.25142    1.924030    1.615150   2.3657   71.04 -0.2463 -0.0003  0.2460   863.6302  0.138398 -421.783050 -421.776888 -421.775944 -421.813178  26.346 -1709.525279 -1720.768357 -1730.251273 -1592.290910
41177    gdb_41178             C1CC23CC(CC=C2)C13       2.88567    1.727590    1.563180   0.2507   88.48 -0.2150  0.0210  0.2359   978.4547  0.185591 -349.875363 -349.868534 -349.867590 -349.905916  30.039 -2040.118983 -2054.498979 -2066.353879 -1896.921429
41178    gdb_41179             C1CC23CC(OC=N2)C13       3.09799    1.807570    1.660890   1.6254   76.32 -0.2260  0.0139  0.2399   893.4238  0.150518 -401.866020 -401.859657 -401.858713 -401.896276  27.349 -1749.318762 -1761.324264 -1771.400176 -1625.427150
41179    gdb_41180             C1CC23OC(CC=C2)C13       3.04250    1.749840    1.567620   1.8159   80.87 -0.2303 -0.0019  0.2283   940.3628  0.161139 -385.784530 -385.777822 -385.776878 -385.815049  28.959 -1846.787225 -1859.465417 -1870.134325 -1716.683274
41180    gdb_41181               C1NC2C3CC12N=CO3       3.13150    1.825370    1.670240   1.6698   72.38 -0.2216  0.0048  0.2264   870.4876  0.139086 -417.892538 -417.886238 -417.885293 -417.922793  26.725 -1617.354874 -1628.510729 -1637.993018 -1499.840009
41181    gdb_41182               C1NC2C3CC=CC12O3       3.08770    1.767720    1.576400   1.2879   77.69 -0.2230 -0.0053  0.2178   918.6937  0.149492 -401.811419 -401.804774 -401.803829 -401.841946  28.290 -1715.056143 -1726.884688 -1736.959972 -1591.334586
41182    gdb_41183             C1OC23CC(CC=C2)C13       2.99666    1.753100    1.561600   2.1114   80.45 -0.2259  0.0156  0.2415   936.9947  0.161464 -385.783424 -385.776767 -385.775822 -385.813897  28.752 -1846.093200 -1858.803395 -1869.471675 -1715.960384
41183    gdb_41184             C1OC23CN(CC=C2)C13       3.06444    1.798570    1.597500   1.3650   77.17 -0.2139  0.0091  0.2230   905.7069  0.149083 -401.800257 -401.793613 -401.792669 -401.830718  28.401 -1708.051888 -1719.881060 -1729.956972 -1584.288915
41184    gdb_41185               C1OC2C3CC12C=CC3       2.94262    1.762840    1.585590   1.9645   80.70 -0.2256  0.0151  0.2407   935.6663  0.161320 -385.779800 -385.773111 -385.772166 -385.810346  28.685 -1843.819107 -1856.509222 -1867.177502 -1713.732099
41185    gdb_41186               C1OC2C3CC12N=CO3       3.15053    1.847900    1.690990   2.5246   68.88 -0.2377  0.0050  0.2427   850.9206  0.126071 -437.767737 -437.761522 -437.760578 -437.797970  25.999 -1551.312062 -1561.632703 -1570.522623 -1440.520956
41186    gdb_41187               C1OC2C3CC=CC12N3       3.02836    1.766900    1.571670   1.1021   77.67 -0.2239  0.0011  0.2251   919.4997  0.149432 -401.806792 -401.800127 -401.799182 -401.837345  28.312 -1712.152659 -1723.968653 -1734.043938 -1588.447417
41187    gdb_41188               C1OC2C3CC=CC12O3       3.10991    1.774590    1.574330   0.8138   73.67 -0.2410 -0.0152  0.2258   902.1446  0.136547 -421.683741 -421.677117 -421.676173 -421.714305  27.773 -1647.207987 -1658.161157 -1667.644073 -1530.247212
41188    gdb_41189              C1CC23CC(CCC2)C13       2.68333    1.676050    1.507240   0.0867   89.88 -0.2235  0.0751  0.2986  1032.1068  0.209800 -351.077791 -351.070615 -351.069671 -351.108728  31.405 -2166.801755 -2182.741111 -2195.782003 -2010.474203
41189    gdb_41190              C1CC23CC(CCO2)C13       2.77736    1.770400    1.586730   1.3058   83.08 -0.2258  0.0743  0.3001   970.0142  0.185228 -387.001571 -386.994523 -386.993579 -387.032437  30.257 -1982.639786 -1996.881730 -2008.736630 -1839.382619
41190    gdb_41191              C1CC23CC(COC2)C13       2.75587    1.749230    1.566470   1.3222   83.04 -0.2313  0.0692  0.3006   974.1577  0.185740 -386.996494 -386.989535 -386.988591 -387.027352  29.775 -1979.453923 -1993.751715 -2005.606615 -1836.191735
41191    gdb_41192              C1CC23CC(COC2)N13       2.79024    1.790000    1.620030   0.8461   80.07 -0.1916  0.0651  0.2567   944.7051  0.173089 -403.043442 -403.036380 -403.035436 -403.074501  29.448 -1860.310044 -1873.654023 -1884.915927 -1723.551360
41192    gdb_41193              C1CC23CC(OCC2)C13       2.82755    1.688120    1.539780   1.3753   82.86 -0.2283  0.0723  0.3005   982.4172  0.185543 -386.997110 -386.990151 -386.989207 -387.027895  30.041 -1979.840468 -1994.138261 -2005.993161 -1836.532473
41193    gdb_41194              C1CC23CC(OCO2)C13       2.93471    1.789570    1.623670   1.5924   75.74 -0.2355  0.0676  0.3031   920.0300  0.161265 -422.925043 -422.918306 -422.917362 -422.955626  28.730 -1798.284544 -1810.943911 -1821.612819 -1667.964730
41194    gdb_41195              C1CC23CCCC(O2)C13       3.11588    1.695610    1.422700   1.6361   81.22 -0.2344  0.0848  0.3192  1002.9424  0.185806 -387.068857 -387.061829 -387.060885 -387.099743  29.964 -2024.862356 -2039.116851 -2050.971751 -1881.617739
41195    gdb_41196              C1CC23CN(CCO2)C13       2.90243    1.781410    1.606910   0.2154   79.80 -0.1994  0.0648  0.2642   943.8122  0.173299 -403.022086 -403.015168 -403.014224 -403.052828  29.644 -1846.908962 -1860.343302 -1871.605206 -1709.951357
41196    gdb_41197              C1CC23COCC(O2)C13       3.27837    1.716170    1.460120   1.4680   74.45 -0.2347  0.0869  0.3216   951.2490  0.161612 -422.980730 -422.973918 -422.972973 -423.011509  28.416 -1833.228638 -1845.840941 -1856.509222 -1703.031816
41197    gdb_41198                C1NC2C3COCC12O3       2.97191    1.761680    1.576800   2.0496   72.60 -0.2365  0.0339  0.2703   917.1337  0.149613 -438.937000 -438.930218 -438.929273 -438.967837  28.047 -1657.183498 -1668.925446 -1679.000731 -1533.400445
41198    gdb_41199              C1OC23CC(CCC2)C13       2.77743    1.699450    1.509710   2.0288   81.95 -0.2346  0.0554  0.2900   989.4060  0.185532 -386.986886 -386.979852 -386.978907 -387.017782  30.187 -1973.424816 -1987.675546 -1999.529818 -1830.186474
41199    gdb_41200              C1OC23CC(COC2)C13       2.85201    1.771300    1.567560   2.0582   75.12 -0.2367  0.0433  0.2801   932.9393  0.161524 -422.902951 -422.896159 -422.895214 -422.933731  28.529 -1784.421615 -1797.046469 -1807.714750 -1654.225421
41200    gdb_41201              C1OC23CC(OCC2)C13       2.93631    1.707590    1.541340   0.7111   75.09 -0.2411  0.0482  0.2893   940.3621  0.161291 -422.905699 -422.898892 -422.897948 -422.936436  28.799 -1786.146010 -1798.761451 -1809.430359 -1655.922832
41201    gdb_41202              C1OC23CN(CCC2)C13       2.83179    1.740880    1.542150   1.4909   78.84 -0.2103  0.0420  0.2523   958.6771  0.173224 -403.004176 -402.997159 -402.996214 -403.035070  29.808 -1835.670275 -1849.042492 -1860.303769 -1698.808053
41202    gdb_41203                C1OC2C3CC12CCC3       2.71278    1.732180    1.548080   1.8861   82.29 -0.2354  0.0568  0.2922   982.2554  0.185550 -386.984475 -386.977459 -386.976515 -387.015367  30.048 -1971.911892 -1986.173917 -1998.028817 -1828.671040
41203    gdb_41204                C1OC2C3CC12CCO3       2.86850    1.740270    1.577190   1.8869   75.37 -0.2364  0.0454  0.2818   934.1076  0.161266 -422.903551 -422.896740 -422.895796 -422.934307  28.702 -1784.798121 -1797.411052 -1808.079960 -1654.586866
41204    gdb_41205                C1OC2C3CC12COC3       2.82383    1.773740    1.579810   2.7381   75.64 -0.2397  0.0493  0.2890   934.5581  0.161331 -422.900237 -422.893360 -422.892416 -422.931201  28.475 -1782.718556 -1795.290071 -1805.958979 -1652.637823
41205    gdb_41206                C1OC2C3CC12OCC3       2.79149    1.837550    1.645520   2.0021   75.63 -0.2340  0.0500  0.2840   918.3957  0.160954 -422.906328 -422.899507 -422.898563 -422.937033  28.832 -1786.540713 -1799.147369 -1809.816277 -1656.297455
41206    gdb_41207                C1OC2C3CC12OCO3       2.96079    1.849000    1.678490   1.7936   68.37 -0.2414  0.0367  0.2781   870.7553  0.136972 -458.829576 -458.823045 -458.822100 -458.860055  27.301 -1602.044910 -1613.055810 -1622.538099 -1484.774773
41207    gdb_41208                C1OC2C3CCCC12O3       2.86672    1.732780    1.546420   0.7061   75.33 -0.2459  0.0279  0.2738   947.1977  0.160810 -422.895123 -422.888174 -422.887230 -422.926036  29.126 -1779.509475 -1792.035810 -1802.704718 -1649.396739
41208    gdb_41209                C1OC2C3COCC12N3       2.90697    1.772550    1.572620   2.4065   72.64 -0.2336  0.0357  0.2693   917.1014  0.149586 -438.931185 -438.924376 -438.923432 -438.962066  28.075 -1653.534533 -1665.259539 -1675.335451 -1529.779091
41209    gdb_41210                C1OC2C3COCC12O3       2.99003    1.771720    1.576080   1.0012   68.72 -0.2458  0.0194  0.2652   900.1683  0.136590 -458.808679 -458.801909 -458.800965 -458.839555  27.564 -1588.931854 -1599.792780 -1609.275696 -1471.910838
41210    gdb_41211            C1CC23CC4(CCC24)C13       2.72190    1.812910    1.577800   1.1985   92.09 -0.1820 -0.0429  0.1391   966.8954  0.185246 -349.876292 -349.869273 -349.868329 -349.906915  30.822 -2040.701939 -2054.962708 -2066.817608 -1897.548310
41211    gdb_41212            C1CC23CC4(CCN24)C13       2.99477    1.803430    1.433630   1.5711   85.22 -0.2040 -0.0207  0.1833   975.4110  0.174878 -365.992852 -365.986008 -365.985064 -366.023458  29.528 -1965.240216 -1978.721620 -1989.983524 -1828.453294
41212    gdb_41213            C1CC23CC4(COC24)C13       2.78179    1.860700    1.626830   0.9014   85.25 -0.1860 -0.0492  0.1368   916.2013  0.160930 -385.797229 -385.790331 -385.789387 -385.827844  29.506 -1854.755962 -1867.314927 -1877.983835 -1724.712252
41213    gdb_41214            C1CC23CC4(COC24)N13       3.95798    1.473380    1.443430   0.9938   78.74 -0.2197  0.0323  0.2520   967.6077  0.147222 -401.717694 -401.710886 -401.709942 -401.748314  28.912 -1656.242862 -1667.969123 -1678.045035 -1532.579663
41214    gdb_41215            C1CC23CC4(OCC24)C13       2.77122    1.915320    1.654780   2.2594   84.89 -0.1814 -0.0550  0.1264   908.3034  0.161157 -385.796038 -385.789236 -385.788292 -385.826517  29.435 -1854.008598 -1866.627804 -1877.296712 -1723.879547
41215    gdb_41216            C1CC23NC4(COC24)C13       2.31722    1.923180    1.132300   3.9075   79.07 -0.2351 -0.0074  0.2277  1069.4335  0.149024 -401.925032 -401.917348 -401.916404 -401.957984  29.456 -1786.349323 -1797.525886 -1807.601798 -1664.149475
41216    gdb_41217            C1CC23OC4(CCC24)C13       2.28185    1.860010    1.098250   2.5735   81.90 -0.2268 -0.0121  0.2147  1107.6760  0.160329 -385.909996 -385.902122 -385.901177 -385.943223  30.485 -1925.518269 -1937.464785 -1948.133066 -1797.113612
41217    gdb_41218            C1CC23OC4(CNC24)C13       2.30100    1.888380    1.104480   3.3599   78.33 -0.2175 -0.0157  0.2019  1083.6893  0.149164 -401.943052 -401.935394 -401.934450 -401.975555  29.690 -1797.657035 -1808.849913 -1818.925825 -1675.175436
41218    gdb_41219            C1CC23OC4(COC24)C13       2.36173    1.906550    1.147600   4.1669   74.40 -0.2282 -0.0210  0.2072  1045.6660  0.136435 -421.820059 -421.812464 -421.811520 -421.852688  28.789 -1732.748759 -1743.092618 -1752.575534 -1617.083790
41219    gdb_41220              C1NC2C11OC22CNC12       2.45503    1.864440    1.144100   3.9970   76.71 -0.1917 -0.0137  0.1780  1042.8733  0.138055 -417.983240 -417.975635 -417.974691 -418.015488  29.226 -1674.271196 -1684.608151 -1694.091067 -1558.006956
41220    gdb_41221              C1NC2C11OC22COC12       2.39946    1.919040    1.131830   2.6346   71.35 -0.2208 -0.0252  0.1956  1028.7226  0.125281 -437.857204 -437.849738 -437.848794 -437.889616  28.164 -1607.453410 -1616.989037 -1625.878957 -1498.029645
41221    gdb_41222            C1OC23CC4(COC24)C13       2.62520    1.424040    1.188580   3.6583   74.45 -0.2371 -0.0373  0.1998  1091.3029  0.134413 -421.793571 -421.785358 -421.784413 -421.827010  30.481 -1716.127301 -1726.083359 -1735.565647 -1600.970614
41222    gdb_41223            C1OC23CC4(OCC24)C13       2.47244    1.925620    1.161600   1.1972   76.46 -0.2150  0.0163  0.2314  1031.1293  0.136730 -421.799561 -421.792101 -421.791157 -421.831638  29.087 -1719.886080 -1730.314652 -1739.797568 -1603.874726
41223    gdb_41224              C1OC2C11CC22COC12       3.10670    1.848980    1.510370   0.4816   75.17 -0.1954 -0.0323  0.1631   894.4160  0.138194 -421.768427 -421.761779 -421.760835 -421.799010  27.698 -1700.349215 -1711.287324 -1720.770240 -1583.400362
41224    gdb_41225              C1OC2C11NC22COC12       3.21195    1.872380    1.517360   1.5037   71.71 -0.1988 -0.0284  0.1704   873.5296  0.126842 -437.810987 -437.804477 -437.803533 -437.841494  26.922 -1578.451826 -1588.587352 -1597.477272 -1467.832657
41225    gdb_41226              C1OC2C11OC22COC12       2.45615    1.932840    1.166410   2.9525   67.48 -0.2314 -0.0324  0.1989   995.0711  0.112566 -457.733358 -457.725983 -457.725039 -457.765763  27.258 -1542.009869 -1550.714046 -1559.010970 -1439.319276
41226    gdb_41227            C1CC23CC4C(C12)N4C3       3.28698    1.818890    1.681870   1.7272   80.56 -0.2309  0.0868  0.3176   903.1288  0.175863 -365.969741 -365.963645 -365.962700 -365.999669  27.319 -1950.737856 -1964.688636 -1975.949912 -1813.525483
41227    gdb_41228            C1CC23CC4C(C2)C4C13       3.18771    1.794240    1.674750   0.0614   84.46 -0.2535  0.0913  0.3448   926.6002  0.187496 -349.929719 -349.923507 -349.922563 -349.959687  28.270 -2074.227862 -2088.995031 -2100.849931 -1930.663215
41228    gdb_41229            C1CC23CC4C(C2)N4C13       3.22649    1.844800    1.716480   1.6629   80.51 -0.2256  0.0863  0.3119   897.0684  0.175641 -365.967214 -365.961094 -365.960149 -365.997140  27.496 -1949.152141 -1963.087860 -1974.349137 -1811.938513
41229    gdb_41230            C1CC23CC4C(O2)C4C13       3.31582    1.889490    1.738820   1.3122   77.20 -0.2280  0.0879  0.3159   873.7260  0.163017 -385.854603 -385.848574 -385.847630 -385.884472  27.004 -1890.758663 -1903.862934 -1914.531842 -1760.246831
41230    gdb_41231            C1OC23CC4C(C12)N4C3       3.39164    1.845400    1.724960   1.4047   72.90 -0.2282  0.0664  0.2945   856.8546  0.151787 -401.877680 -401.871820 -401.870876 -401.907471  25.838 -1756.635517 -1768.956656 -1779.032568 -1632.452113
41231    gdb_41232            C1OC23CC4C(C2)C4C13       3.28963    1.821450    1.717800   1.8653   76.75 -0.2414  0.0775  0.3189   879.8784  0.163468 -385.839954 -385.833977 -385.833032 -385.869791  26.777 -1881.566284 -1894.703185 -1905.371465 -1751.034372
41232    gdb_41233            C1OC23CC4C(C2)N4C13       3.32928    1.866730    1.756270   1.0156   72.94 -0.2329  0.0625  0.2954   852.3800  0.151611 -401.873678 -401.867805 -401.866860 -401.903456  25.996 -1754.124226 -1766.437207 -1776.512492 -1629.932665
41233    gdb_41234              C1OC2C3C4CC12CC34       3.27079    1.838660    1.722520   1.9470   76.98 -0.2435  0.0760  0.3195   877.6401  0.163506 -385.843213 -385.837217 -385.836273 -385.873090  26.653 -1883.611336 -1896.736314 -1907.405222 -1753.104524
41234    gdb_41235              C1OC2C3C4CC12CN34       3.37668    1.864430    1.730720   2.3608   73.08 -0.2422  0.0667  0.3089   854.2416  0.151837 -401.881951 -401.876081 -401.875137 -401.911774  25.696 -1759.315608 -1771.630472 -1781.706384 -1635.152285
41235    gdb_41236              C1OC2C3C4CC12OC34       3.39820    1.920580    1.779960   2.4835   69.84 -0.2365  0.0683  0.3047   829.8335  0.138967 -421.763036 -421.757238 -421.756294 -421.792806  25.345 -1696.966314 -1708.437806 -1717.920722 -1579.507296
41236    gdb_41237            C1C2C3CC4(COC24)C13       2.90103    2.104300    1.701960   1.8264   78.14 -0.2453  0.0722  0.3175   870.0666  0.162682 -385.810189 -385.804095 -385.803151 -385.840192  26.748 -1862.888478 -1875.951961 -1886.620869 -1732.460733
41237    gdb_41238              C1C2C3OCC33CN2C13       3.02358    2.091050    1.714470   1.1934   74.44 -0.2369  0.0542  0.2911   848.6411  0.150961 -401.841029 -401.835011 -401.834067 -401.871000  26.056 -1733.636685 -1745.858677 -1755.934589 -1609.566233
41238    gdb_41239            C1CC23CC4C(CC24)C13       2.83059    2.028430    1.644020   0.0632   85.63 -0.2560  0.0962  0.3522   922.7306  0.186562 -349.892397 -349.886073 -349.885129 -349.922530  28.409 -2050.807971 -2065.504859 -2077.359759 -1907.346863
41239    gdb_41240            C1CC23CC4C(OC24)C13       2.90992    2.089850    1.675510   1.5561   78.01 -0.2366  0.0757  0.3123   878.1943  0.162350 -385.816139 -385.810003 -385.809059 -385.846185  27.041 -1866.622157 -1879.659284 -1890.328192 -1736.221394
41240    gdb_41241            C1CC23CN4C(CC24)C13       2.94532    2.017320    1.656870   1.6030   81.83 -0.2255  0.0818  0.3073   900.9980  0.174898 -365.925258 -365.919008 -365.918064 -365.955363  27.707 -1922.824373 -1936.678517 -1947.940421 -1785.723069
41241    gdb_41242            C1CC23NC4C(OC24)C13       2.94432    2.119870    1.688930   1.6615   74.45 -0.2252  0.0625  0.2877   855.2982  0.150853 -401.855375 -401.849343 -401.848399 -401.885350  26.455 -1742.638929 -1754.852136 -1764.928048 -1618.570987
41242    gdb_41243            C1CC23OC4C(CC24)C13       2.89813    2.080070    1.673020   1.5957   77.84 -0.2333  0.0739  0.3072   880.1610  0.162148 -385.809807 -385.803638 -385.802694 -385.839847  27.314 -1862.648770 -1875.665189 -1886.334097 -1732.244242
41243    gdb_41244            C1CC23OC4C(NC24)C13       2.94958    2.096980    1.680070   1.7870   74.26 -0.2251  0.0597  0.2848   858.5709  0.150734 -401.851428 -401.845376 -401.844432 -401.881418  26.566 -1740.162151 -1752.362808 -1762.438720 -1616.103621
41244    gdb_41245            C1CC23OC4C(OC24)C13       2.97184    2.138530    1.699600   0.5963   70.54 -0.2360  0.0548  0.2907   837.7128  0.137807 -421.731002 -421.725019 -421.724075 -421.760971  25.940 -1676.864690 -1688.220093 -1697.703009 -1559.530547
41245    gdb_41246            C1OC23CC4C(CC24)C13       2.90335    2.074210    1.688220   1.8122   77.80 -0.2378  0.0763  0.3141   875.3478  0.162716 -385.809115 -385.803052 -385.802108 -385.839085  26.820 -1862.214534 -1875.297469 -1885.966377 -1731.766080
41246    gdb_41247            C1OC23CC4C(OC24)C13       2.98133    2.134790    1.715910   2.0526   70.17 -0.2257  0.0587  0.2844   832.5702  0.138431 -421.729958 -421.724075 -421.723131 -421.759856  25.483 -1676.209571 -1687.627725 -1697.110641 -1558.830875
41247    gdb_41248              C1OC23CC4C2CN4C13       2.97470    2.126920    1.719550   0.8186   74.03 -0.2218  0.0593  0.2811   846.9817  0.150765 -401.830065 -401.824085 -401.823141 -401.859974  26.197 -1726.756676 -1739.002514 -1749.078426 -1602.647318
41248    gdb_41249            C1OC23CN4C(CC24)C13       3.01721    2.060190    1.700050   1.4607   74.26 -0.2382  0.0653  0.3035   854.6231  0.151007 -401.841887 -401.835888 -401.834944 -401.871840  26.127 -1734.175087 -1746.409003 -1756.484915 -1610.093340
41249    gdb_41250            C1C2C3OC4(COC24)C13       2.95767    2.152420    1.725470   1.2297   70.56 -0.2454  0.0483  0.2937   830.6229  0.138199 -421.720936 -421.714978 -421.714034 -421.750878  25.688 -1670.548185 -1681.919275 -1691.402191 -1553.197099
41250    gdb_41251            C1C2C3CC4(COC24)N13       2.99127    2.144370    1.764240   1.7516   74.36 -0.2336  0.0661  0.2997   838.2661  0.150935 -401.847001 -401.841032 -401.840088 -401.876907  25.987 -1737.384168 -1749.636909 -1759.712821 -1613.272928
41251    gdb_41252              C1OC2C3NC4C3NC124       2.99045    2.158070    1.725960   1.6444   70.64 -0.2251  0.0449  0.2700   825.4705  0.139883 -417.882309 -417.876438 -417.875494 -417.912199  25.351 -1610.936085 -1622.361141 -1631.844057 -1493.192178
41252    gdb_41253              C1OC2C3NC4C3OC124       3.01594    2.174110    1.735060   0.4387   66.82 -0.2364  0.0356  0.2720   808.5116  0.126913 -437.762152 -437.756325 -437.755381 -437.792034  24.862 -1547.807424 -1558.371538 -1567.261458 -1436.796062
41253    gdb_41254              C1OC2C3OC4C3CC124       2.99632    2.129290    1.717180   2.9957   70.59 -0.2450  0.0544  0.2994   833.4011  0.138381 -421.727036 -421.721123 -421.720179 -421.756992  25.350 -1674.375990 -1685.775318 -1695.258234 -1557.033689
41254    gdb_41255              C1OC2C3OC4C3NC124       3.02850    2.157280    1.724600   2.5974   67.13 -0.2394  0.0380  0.2774   812.7924  0.126675 -437.755996 -437.750164 -437.749220 -437.785906  24.823 -1543.944479 -1554.505455 -1563.395375 -1432.950687
41255    gdb_41256              C1OC2C3OC4C3OC124       3.05429    2.173740    1.732240   1.3904   63.39 -0.2465  0.0282  0.2747   796.0173  0.113685 -457.635468 -457.629678 -457.628734 -457.665374  24.338 -1480.583013 -1490.281792 -1498.578716 -1376.324275
41256    gdb_41257              C1C2CC34COC3C1C24       3.36076    1.853990    1.472400   1.9000   78.05 -0.2367  0.0730  0.3096   923.7625  0.162003 -385.816842 -385.810466 -385.809522 -385.847169  27.264 -1867.063296 -1879.949821 -1890.618729 -1736.838863
41257    gdb_41258              C1C2CC34COC3C1N24       3.45870    1.893960    1.503220   2.6316   74.19 -0.2282  0.0655  0.2938   896.3371  0.150379 -401.860001 -401.853724 -401.852780 -401.890276  26.470 -1745.541785 -1757.601253 -1767.677165 -1621.662096
41258    gdb_41259              C1C2OC34COC3C1C24       3.46549    1.927320    1.526360   1.5461   70.55 -0.2401  0.0609  0.3010   871.4378  0.137876 -421.735145 -421.729057 -421.728113 -421.765254  25.819 -1679.464460 -1690.753975 -1700.236891 -1562.218168
41259    gdb_41260            C1CC23CC4CC(C12)C34       3.26641    1.817480    1.441290   0.1044   85.54 -0.2463  0.0934  0.3397   972.5670  0.185730 -349.898530 -349.891875 -349.890931 -349.929021  29.015 -2054.656484 -2069.145667 -2081.000567 -1911.420024
41260    gdb_41261            C1CC23CC4CC(C12)N34       3.35918    1.861690    1.474090   1.6219   81.62 -0.2182  0.0774  0.2956   943.4197  0.174123 -365.943518 -365.936937 -365.935993 -365.974000  28.243 -1934.282687 -1947.929126 -1959.191030 -1797.417954
41261    gdb_41262            C1CC23CC4CN(C12)C34       3.31559    1.879210    1.472110   1.5068   81.70 -0.2006  0.0749  0.2755   941.5769  0.174096 -365.929680 -365.923176 -365.922232 -365.960054  28.171 -1925.599218 -1939.293974 -1950.555878 -1788.666714
41262    gdb_41263            C1CC23CC4OC(C12)C34       3.39910    1.845780    1.476220   1.7958   78.16 -0.2341  0.0725  0.3066   924.2275  0.161723 -385.819715 -385.813332 -385.812388 -385.850031  27.482 -1868.866129 -1881.748261 -1892.417169 -1738.634794
41263    gdb_41264            C1CC23CN4CC(C12)C34       3.39769    1.829940    1.461430   1.5877   81.74 -0.2021  0.0773  0.2794   945.2305  0.174179 -365.929103 -365.922599 -365.921654 -365.959503  28.057 -1925.237145 -1938.931901 -1950.193178 -1788.320956
41264    gdb_41265            C1CC23CN4CC(C24)N13       3.49677    1.886490    1.511700   1.5859   78.26 -0.2098  0.0691  0.2789   910.4799  0.162294 -381.965187 -381.958815 -381.957871 -381.995466  27.354 -1799.276008 -1812.164416 -1822.833324 -1668.661265
41265    gdb_41266            C1CC23OC4CC(C12)C34       3.37157    1.888810    1.495180   1.6270   77.94 -0.2264  0.0769  0.3034   918.9155  0.161721 -385.821134 -385.814773 -385.813828 -385.851398  27.541 -1869.756564 -1882.652502 -1893.320782 -1739.492599
41266    gdb_41267            C1CC23OC4CN(C12)C34       3.41537    1.951220    1.523910   0.5040   74.22 -0.2063  0.0586  0.2649   889.5542  0.149934 -401.849051 -401.842821 -401.841877 -401.879218  26.761 -1738.670562 -1750.759523 -1760.835435 -1614.723102
41267    gdb_41268            C1OC23CC4CC(C12)C34       3.35576    1.866510    1.480910   1.6476   77.72 -0.2283  0.0755  0.3038   920.9119  0.161897 -385.818624 -385.812252 -385.811308 -385.848932  27.403 -1868.181517 -1881.070552 -1891.739460 -1737.945161
41268    gdb_41269            C1OC23CC4CN(C12)C34       3.40421    1.928270    1.510110   1.4426   73.91 -0.2125  0.0628  0.2752   891.2514  0.150187 -401.847423 -401.841201 -401.840257 -401.877609  26.587 -1737.648977 -1749.742958 -1759.818870 -1613.713440
41269    gdb_41270            C1OC23CC4OC(C12)C34       3.49531    1.893210    1.516630   0.8420   70.44 -0.2398  0.0592  0.2990   873.5724  0.137857 -421.738029 -421.731931 -421.730987 -421.768162  25.873 -1681.274196 -1692.557435 -1702.040351 -1564.042965
41270    gdb_41271            C1OC23CN4CC(C12)C34       3.48337    1.881630    1.502610   2.0877   74.15 -0.2120  0.0714  0.2834   893.9481  0.150264 -401.848256 -401.842027 -401.841083 -401.878479  26.468 -1738.171692 -1750.261280 -1760.337193 -1614.259372
41271    gdb_41272              C1C2C3OCC33CN1C23       3.50517    1.865010    1.493250   0.8704   74.35 -0.2124  0.0614  0.2737   896.5920  0.150423 -401.846512 -401.840284 -401.839340 -401.876750  26.318 -1737.077316 -1749.167532 -1759.243444 -1613.174409
41272    gdb_41273              C1OC2C3OC4CC12C34       3.49976    1.883450    1.509840   2.1926   70.71 -0.2362  0.0584  0.2946   876.1149  0.137993 -421.735809 -421.729708 -421.728764 -421.765960  25.710 -1679.881126 -1691.162483 -1700.645399 -1562.661190
41273    gdb_41274              C1CC23CC4CC12CC34       2.79397    1.973560    1.790010   0.1376   85.71 -0.2346  0.0961  0.3306   908.4373  0.186100 -349.889549 -349.883120 -349.882176 -349.919689  28.872 -2049.020825 -2063.651825 -2075.506725 -1905.564110
41274    gdb_41275              C1CC23CC4CC12CN34       2.89071    1.987760    1.823370   1.6901   81.61 -0.2083  0.0740  0.2823   883.0686  0.174352 -365.919456 -365.913117 -365.912172 -365.949533  28.242 -1919.183566 -1932.981861 -1944.243138 -1782.064692
41275    gdb_41276              C1CC23CC4CC12OC34       2.91169    2.024200    1.796080   1.6617   78.13 -0.2342  0.0817  0.3160   869.7878  0.161774 -385.815752 -385.809452 -385.808508 -385.845881  27.671 -1866.379311 -1879.313526 -1889.982434 -1736.030631
41276    gdb_41277              C1CC23CC4OC12CC34       2.85689    2.044820    1.863310   1.4886   78.26 -0.2305  0.0789  0.3094   859.6176  0.161650 -385.805732 -385.799489 -385.798545 -385.835753  27.673 -1860.091671 -1873.061654 -1883.730562 -1729.675220
41277    gdb_41278              C1CC23CN4CC12CC34       2.90957    1.977220    1.794880   1.7617   81.86 -0.2220  0.0872  0.3092   885.9022  0.174523 -365.914989 -365.908656 -365.907712 -365.945088  28.114 -1916.380483 -1930.182543 -1941.444448 -1779.275414
41278    gdb_41279              C1CC23NC4CC12OC34       2.91856    2.070630    1.825270   1.0405   74.48 -0.2228  0.0669  0.2897   845.0334  0.150230 -401.850993 -401.844777 -401.843833 -401.881102  27.063 -1739.889184 -1751.986930 -1762.062842 -1615.905328
41279    gdb_41280              C1CC23OC4CC12CC34       2.81766    2.056090    1.840820   1.4508   77.81 -0.2171  0.0823  0.2993   863.0781  0.161682 -385.811554 -385.805235 -385.804291 -385.841717  27.701 -1863.745028 -1876.667321 -1887.336229 -1733.417684
41280    gdb_41281              C1CC23OC4CC12NC34       2.87909    2.082820    1.849690   1.3957   74.40 -0.2216  0.0682  0.2898   841.6817  0.150244 -401.853919 -401.847727 -401.846782 -401.884002  27.022 -1741.725276 -1753.838082 -1763.913366 -1617.725105
41281    gdb_41282              C1CC23OC4CC12OC34       2.92579    2.105960    1.842140   0.5854   70.48 -0.2268  0.0597  0.2865   825.8353  0.137324 -421.733031 -421.726888 -421.725944 -421.763126  26.440 -1678.137906 -1689.392907 -1698.875823 -1560.882829
41282    gdb_41283            C1OC23CC4C(C2)OC134       2.89673    2.111830    1.883930   1.8064   70.18 -0.2298  0.0616  0.2914   816.6317  0.137942 -421.722508 -421.716540 -421.715596 -421.752392  25.949 -1671.534629 -1682.899444 -1692.382360 -1554.147148
41283    gdb_41284            C1OC23CC4C(CC124)C3       2.86576    2.027730    1.835060   1.7252   77.91 -0.2402  0.0745  0.3147   861.1206  0.162252 -385.803856 -385.797715 -385.796771 -385.833803  27.246 -1858.914464 -1871.948453 -1882.617361 -1728.451578
41284    gdb_41285              C1OC23CC4CC12CC34       2.85122    2.052000    1.836270   1.7605   78.01 -0.2375  0.0722  0.3096   859.4298  0.162360 -385.806973 -385.800835 -385.799891 -385.836918  27.194 -1860.870409 -1873.906281 -1884.575189 -1730.406268
41285    gdb_41286              C1OC23CC4CC12NC34       2.90750    2.085340    1.839800   2.7365   74.53 -0.2336  0.0672  0.3008   838.7503  0.150939 -401.848457 -401.842452 -401.841508 -401.878321  26.491 -1738.297821 -1750.527972 -1760.603884 -1614.160226
41286    gdb_41287              C1OC23CC4CC12OC34       2.95807    2.108220    1.839020   2.1306   70.58 -0.2386  0.0590  0.2976   821.9790  0.138053 -421.729009 -421.723057 -421.722113 -421.758873  25.896 -1675.614065 -1686.988921 -1696.471837 -1558.214034
41287    gdb_41288            C1OC23CC4N(CC124)C3       2.98715    2.030740    1.838240   1.2541   74.23 -0.2293  0.0615  0.2908   839.0015  0.150573 -401.827564 -401.821507 -401.820563 -401.857477  26.541 -1725.187276 -1737.384796 -1747.460708 -1601.080428
41288    gdb_41289              C1OC23CC4OC12CC34       2.91786    2.119890    1.902200   0.8411   70.74 -0.2426  0.0509  0.2934   813.3291  0.137848 -421.717805 -421.711849 -421.710905 -421.747643  25.986 -1668.583454 -1679.955800 -1689.438716 -1551.167107
41289    gdb_41290            C1OC23CN4C(CC124)C3       2.95992    2.032370    1.865740   1.0810   74.10 -0.2188  0.0571  0.2759   837.9371  0.150401 -401.830633 -401.824567 -401.823623 -401.860528  26.664 -1727.113101 -1739.304973 -1749.380885 -1602.994958
41290    gdb_41291              C1OC23CN4CC12CC34       2.96921    2.057130    1.838710   1.3893   74.38 -0.2400  0.0638  0.3038   837.3736  0.150718 -401.831916 -401.825869 -401.824925 -401.861824  26.448 -1727.918195 -1740.121990 -1750.197902 -1603.808210
41291    gdb_41292              C1C2CC34COC3C2C14       3.64111    1.698910    1.609080   1.8812   78.30 -0.2462  0.0691  0.3152   907.4081  0.162626 -385.802623 -385.796561 -385.795617 -385.832599  26.732 -1858.140745 -1871.224308 -1881.893216 -1727.696057
41292    gdb_41293              C1CC23CC4CC2C4C13       3.50231    1.671850    1.580050   0.0880   85.86 -0.2420  0.0955  0.3375   955.0439  0.186477 -349.887412 -349.881093 -349.880149 -349.917518  28.435 -2047.679839 -2062.379865 -2074.234765 -1904.201788
41293    gdb_41294              C1CC23CC4CC2N4C13       3.57189    1.715520    1.607600   1.5925   81.83 -0.2075  0.0743  0.2818   927.2317  0.174641 -365.917904 -365.911652 -365.910708 -365.947968  27.848 -1918.209672 -1932.062560 -1943.324464 -1781.082640
41294    gdb_41295              C1CC23CC4OC2C4C13       3.59316    1.697110    1.596960   1.6895   78.01 -0.2341  0.0823  0.3164   912.7719  0.162283 -385.809970 -385.803825 -385.802881 -385.840024  27.102 -1862.751054 -1875.782533 -1886.451441 -1732.355311
41295    gdb_41296              C1CC23CC4OC2C4N13       3.69945    1.741580    1.640000   1.1690   74.37 -0.2209  0.0767  0.2976   881.7360  0.150361 -401.849847 -401.843816 -401.842872 -401.879814  26.383 -1739.170059 -1751.383894 -1761.459806 -1615.097097
41296    gdb_41297              C1CC23OC4CC2C4C13       3.61302    1.735950    1.627230   1.3617   78.64 -0.2310  0.0807  0.3117   905.9904  0.161884 -385.804565 -385.798401 -385.797457 -385.834573  27.368 -1859.359368 -1872.378924 -1883.047832 -1728.934760
41297    gdb_41298              C1OC23CC4CC2C4C13       3.60473    1.711410    1.620780   1.6585   78.00 -0.2370  0.0799  0.3169   905.7274  0.162538 -385.801827 -385.795765 -385.794820 -385.831774  26.902 -1857.641248 -1870.724811 -1881.393091 -1727.178362
41298    gdb_41299              C1OC23CC4CC2N4C13       3.67458    1.750500    1.643000   0.8417   74.20 -0.2183  0.0604  0.2787   880.1923  0.150578 -401.829755 -401.823751 -401.822807 -401.859661  26.368 -1726.562148 -1738.792926 -1748.868838 -1602.450908
41299    gdb_41300              C1OC23CC4OC2C4C13       3.70484    1.734630    1.633730   2.3067   70.11 -0.2253  0.0715  0.2969   864.9833  0.138265 -421.722207 -421.716310 -421.715366 -421.752111  25.604 -1671.345749 -1682.755117 -1692.238033 -1553.970818
41300    gdb_41301              C1OC23CN4CC2C4C13       3.73211    1.730640    1.643220   1.2061   74.54 -0.2259  0.0707  0.2966   879.2547  0.150869 -401.825846 -401.819873 -401.818929 -401.855746  26.174 -1724.109215 -1736.359446 -1746.435358 -1599.994210
41301    gdb_41302              C1OC2C3C4CC12C3O4       4.02635    1.631420    1.552210   0.5779   71.46 -0.2399  0.0565  0.2964   883.5801  0.137783 -421.679938 -421.673984 -421.673040 -421.709889  25.815 -1644.821571 -1656.195171 -1665.678087 -1527.476133
41302    gdb_41303              C1C2OC34COC3C2C14       3.75750    1.759410    1.654880   1.2829   71.21 -0.2431  0.0503  0.2933   860.3275  0.137926 -421.714477 -421.708567 -421.707623 -421.744354  25.697 -1666.495104 -1677.896315 -1687.379231 -1549.103230
41303    gdb_41304              C1C2CC34COC3C2N14       3.71160    1.743120    1.660910   2.9392   74.94 -0.2294  0.0623  0.2917   877.1915  0.150766 -401.834973 -401.829022 -401.828078 -401.864867  25.986 -1729.836490 -1742.100526 -1752.176438 -1605.717720
41304    gdb_41305              C1C2C3C4OCC24CN13       3.78180    1.716580    1.632320   1.6052   74.70 -0.2314  0.0515  0.2829   880.7031  0.150966 -401.825771 -401.819812 -401.818868 -401.855685  25.978 -1724.062152 -1736.321168 -1746.397080 -1599.955932
41305    gdb_41306              C1CC23CC4CC2CC134       2.97827    2.026600    1.718590   0.1500   84.70 -0.2160  0.0833  0.2993   902.8753  0.186504 -349.873560 -349.867249 -349.866304 -349.903541  28.649 -2038.987584 -2053.692630 -2065.546902 -1895.431095
41306    gdb_41307              C1CC23CC4OC2CC134       3.08554    2.058170    1.743380   1.8747   77.48 -0.2251  0.0719  0.2971   860.4942  0.162111 -385.792457 -385.786292 -385.785348 -385.822376  27.469 -1851.761489 -1864.780418 -1875.449326 -1721.281032
41307    gdb_41308              C1CC23OC4CC2CC134       3.07355    2.072980    1.751050   1.5797   77.29 -0.2204  0.0751  0.2955   862.3567  0.162126 -385.798617 -385.792418 -385.791474 -385.828593  27.460 -1855.626944 -1868.624538 -1879.293446 -1725.182256
41308    gdb_41309              C1CC23OC4CC2NC134       3.11696    2.097220    1.759740   1.3725   73.67 -0.2123  0.0655  0.2778   841.9500  0.150383 -401.832405 -401.826243 -401.825299 -401.862393  27.006 -1728.225047 -1740.356678 -1750.432590 -1604.165263
41309    gdb_41310              C1CC23OC4CC2OC134       3.16104    2.115830    1.772630   0.2254   70.17 -0.2299  0.0547  0.2847   824.7717  0.137495 -421.717334 -421.711218 -421.710273 -421.747345  26.372 -1668.287897 -1679.559841 -1689.042130 -1550.980110
41310    gdb_41311              C1OC23CC4CC2CC134       3.04683    2.107360    1.753490   1.6659   76.96 -0.2295  0.0592  0.2888   855.1983  0.162696 -385.787371 -385.781334 -385.780390 -385.817194  26.981 -1848.569978 -1861.669228 -1872.338136 -1718.029281
41311    gdb_41312              C1OC23CC4CC2NC134       3.09919    2.132110    1.765910   1.0387   73.30 -0.2147  0.0515  0.2663   833.9198  0.151230 -401.823181 -401.817229 -401.816285 -401.852969  26.366 -1722.436904 -1734.700312 -1744.776224 -1598.251618
41312    gdb_41313              C1OC23CC4CC2OC134       3.14598    2.147740    1.776290   2.1615   69.77 -0.2356  0.0454  0.2810   817.6634  0.138210 -421.707647 -421.701748 -421.700803 -421.737433  25.765 -1662.209218 -1673.617331 -1683.099620 -1544.760241
41313    gdb_41314              C1OC23CC4OC2CC134       3.15780    2.142200    1.778960   1.3561   69.94 -0.2397  0.0462  0.2859   813.3235  0.138218 -421.703869 -421.697974 -421.697030 -421.733632  25.821 -1659.838489 -1671.249112 -1680.732028 -1542.375079
41314    gdb_41315              C1OC23CN4CC2CC134       3.13120    2.131730    1.779590   0.8536   73.26 -0.2113  0.0419  0.2532   830.8906  0.150791 -401.804362 -401.798399 -401.797455 -401.834145  26.386 -1710.627812 -1722.884318 -1732.960230 -1586.439388
41315    gdb_41316               C1CC23CC=CC2CC13       3.10707    1.651330    1.308990   0.1530   86.62 -0.2305  0.0279  0.2584  1039.8222  0.185162 -349.944959 -349.937646 -349.936702 -349.976782  30.170 -2083.791099 -2097.867381 -2109.722281 -1941.390482
41316    gdb_41317               C1CC23CC=CC2OC13       3.22900    1.704170    1.335570   1.8853   79.13 -0.2349  0.0120  0.2468   991.2602  0.161404 -385.869665 -385.862667 -385.861723 -385.900963  28.592 -1900.210204 -1912.706418 -1923.375326 -1770.595082
41317    gdb_41318               C1CC23OC=NC2CC13       3.26163    1.757170    1.378030   1.7780   74.70 -0.2366  0.0175  0.2541   953.6234  0.150356 -401.939450 -401.932696 -401.931751 -401.970569  27.421 -1795.396748 -1807.156894 -1817.232179 -1672.046676
41318    gdb_41319               C1OC23CC=CC2CC13       3.15882    1.732140    1.345370   1.5416   79.40 -0.2325  0.0203  0.2528   985.1020  0.161414 -385.869075 -385.862087 -385.861143 -385.900409  28.536 -1899.839973 -1912.342463 -1923.011371 -1770.247442
41319    gdb_41320               C1OC23CC=CC2NC13       3.22144    1.767430    1.359990   2.3035   75.81 -0.2208  0.0087  0.2295   957.9123  0.150147 -401.907872 -401.901044 -401.900100 -401.938940  27.906 -1775.581269 -1787.294979 -1797.370891 -1652.199194
41320    gdb_41321               C1OC23CC=CC2OC13       3.27564    1.787210    1.369650   1.4369   71.99 -0.2377  0.0031  0.2407   938.1149  0.137576 -421.790338 -421.783672 -421.782728 -421.821270  26.954 -1714.098564 -1725.025379 -1734.508295 -1597.368713
41321    gdb_41322               C1OC2CC3C=CCC123       3.24078    1.667840    1.318070   1.7863   79.44 -0.2369  0.0188  0.2556   993.7296  0.161467 -385.867073 -385.860097 -385.859153 -385.898386  28.434 -1898.583700 -1911.093720 -1921.762628 -1768.977991
41322    gdb_41323               C1OC2CC3N=COC123       3.40875    1.771450    1.387720   0.7942   67.64 -0.2492  0.0052  0.2545   909.2987  0.126435 -437.856711 -437.850234 -437.849290 -437.887583  25.750 -1607.144048 -1617.300281 -1626.190201 -1496.753920
41323    gdb_41324               C1OC2CN3C=NCC123       3.48697    1.698510    1.347420   0.9315   72.02 -0.2280  0.0096  0.2376   941.4964  0.138666 -417.966335 -417.959658 -417.958714 -417.997390  26.491 -1663.663156 -1674.582440 -1684.065356 -1546.650298
41324    gdb_41325             C1CC23CCC(C=C2)C13       2.80619    1.850140    1.684300   0.1811   85.85 -0.2291  0.0203  0.2494   938.3361  0.186856 -349.919033 -349.912475 -349.911530 -349.949314  29.277 -2067.522301 -2082.072352 -2093.926624 -1924.154065
41325    gdb_41326             C1CC23COC(C=C2)C13       2.92527    1.894210    1.712820   1.5770   78.62 -0.2299  0.0068  0.2367   893.0399  0.162678 -385.836974 -385.830643 -385.829698 -385.867117  27.820 -1879.696307 -1892.611070 -1903.279350 -1749.356413
41326    gdb_41327             C1CC23OCC(C=C2)C13       2.97303    1.914900    1.749470   1.3509   78.95 -0.2366  0.0089  0.2455   885.5612  0.162365 -385.845232 -385.838878 -385.837934 -385.875354  27.968 -1884.878276 -1897.778606 -1908.447514 -1754.525204
41327    gdb_41328             C1OC23CCC(C=C2)C13       2.88242    1.884420    1.715330   1.8401   77.98 -0.2343  0.0082  0.2425   893.6039  0.162732 -385.828053 -385.821711 -385.820767 -385.858233  27.816 -1874.098299 -1887.006159 -1897.675067 -1743.781623
41328    gdb_41329             C1OC23COC(C=C2)C13       3.00291    1.929430    1.743280   1.1925   70.95 -0.2363 -0.0058  0.2305   849.0233  0.138571 -421.743752 -421.737651 -421.736706 -421.773776  26.338 -1684.865430 -1696.146787 -1705.629075 -1567.565800
41329    gdb_41330               C1OC2C3CCC12C=C3       2.86831    1.876040    1.727450   1.9870   78.42 -0.2393  0.0167  0.2560   896.6894  0.162537 -385.838339 -385.831914 -385.830969 -385.868589  27.890 -1880.552857 -1893.408634 -1904.076914 -1750.280106
41330    gdb_41331               C1OC2C3COC12C=C3       2.95754    1.946130    1.771990   1.1448   71.39 -0.2409  0.0008  0.2417   848.7239  0.138017 -421.744068 -421.737855 -421.736911 -421.774167  26.626 -1685.063723 -1696.274799 -1705.757715 -1567.811156
41331    gdb_41332               C1OC2C3OCC12C=C3       2.99455    1.902700    1.761810   1.5086   71.37 -0.2491  0.0015  0.2506   851.1349  0.138424 -421.751063 -421.744879 -421.743935 -421.781163  26.420 -1689.453148 -1700.682422 -1710.165338 -1572.201209
41332    gdb_41333              C1CC23CC(CO2)CC13       2.89210    1.837970    1.504580   1.4636   80.80 -0.2267  0.0850  0.3117   966.3396  0.186463 -387.082942 -387.076205 -387.075261 -387.113541  29.320 -2033.700821 -2048.137920 -2059.992820 -1890.276109
41333    gdb_41334              C1CC23CC(CO2)OC13       2.98499    1.904290    1.554590   0.9405   73.53 -0.2357  0.0797  0.3153   914.6816  0.162391 -423.000978 -422.994505 -422.993560 -423.031374  27.908 -1845.934440 -1858.759469 -1869.427750 -1715.497282
41334    gdb_41335              C1CC23CCC(C2)OC13       2.92983    1.820750    1.505360   1.5043   80.60 -0.2354  0.0839  0.3193   966.9491  0.186646 -387.085479 -387.078751 -387.077807 -387.116071  29.290 -2035.292811 -2049.735558 -2061.590458 -1891.863706
41335    gdb_41336              C1CC23CCC(CC12)C3       2.83125    1.758120    1.454970   0.0980   87.80 -0.2600  0.0807  0.3408  1019.9688  0.210652 -351.163889 -351.156895 -351.155951 -351.194690  30.724 -2220.829025 -2236.882587 -2249.923479 -2064.416131
41336    gdb_41337              C1CC23CCC(CC12)O3       2.94437    1.831020    1.498960   1.3537   80.61 -0.2463  0.0764  0.3227   970.5684  0.186475 -387.095338 -387.088504 -387.087560 -387.126116  29.397 -2041.479422 -2055.855653 -2067.710553 -1898.167034
41337    gdb_41338              C1CC23CCC(OC12)O3       3.05873    1.897920    1.552020   1.6967   73.30 -0.2443  0.0795  0.3238   917.8802  0.162449 -423.020673 -423.014120 -423.013176 -423.051220  27.878 -1858.293230 -1871.068058 -1881.736966 -1727.950826
41338    gdb_41339              C1CC23COC(C2)OC13       3.06844    1.849360    1.538480   2.4884   73.24 -0.2463  0.0840  0.3303   918.3078  0.162924 -423.008547 -423.002139 -423.001195 -423.038920  27.565 -1850.684056 -1863.549873 -1874.218781 -1720.232465
41339    gdb_41340              C1CC23COC(CC12)C3       2.95198    1.783700    1.487420   1.6153   80.84 -0.2354  0.0849  0.3204   970.7082  0.186650 -387.081389 -387.074660 -387.073716 -387.111993  29.209 -2032.726299 -2047.168419 -2059.023319 -1889.304725
41340    gdb_41341              C1CC23COC(CC12)O3       3.08110    1.859430    1.534060   1.7649   73.53 -0.2480  0.0787  0.3267   921.2157  0.162517 -423.017361 -423.010813 -423.009869 -423.047921  27.765 -1856.214920 -1868.992886 -1879.661794 -1725.880673
41341    gdb_41342              C1OC23CCC(C2)OC13       2.96649    1.880200    1.548880   1.2016   73.04 -0.2398  0.0680  0.3079   916.3984  0.162711 -422.999422 -422.992972 -422.992028 -423.029823  27.712 -1844.958036 -1857.797498 -1868.466406 -1714.524015
41342    gdb_41343              C1OC23CCC(CC12)C3       2.87244    1.814490    1.498480   1.8489   80.04 -0.2362  0.0749  0.3110   968.1057  0.186934 -387.081244 -387.074536 -387.073592 -387.111855  29.086 -2032.635310 -2047.090608 -2058.945508 -1889.218128
41343    gdb_41344              C1OC23COC(C2)OC13       3.11171    1.907310    1.583620   0.8264   65.90 -0.2509  0.0560  0.3069   868.9322  0.138874 -458.919030 -458.912885 -458.911941 -458.949230  26.040 -1658.178100 -1669.431219 -1678.914135 -1540.732888
41344    gdb_41345              C1OC23COC(CC12)C3       2.99721    1.838850    1.531990   1.6302   73.22 -0.2465  0.0680  0.3145   920.2321  0.162802 -422.995461 -422.989008 -422.988063 -423.025887  27.618 -1842.472473 -1855.310052 -1865.978333 -1712.054140
41345    gdb_41346                C1OC2CC3CC12CO3       3.04600    1.816040    1.523820   1.0687   73.53 -0.2438  0.0758  0.3195   921.0787  0.162807 -422.997128 -422.990646 -422.989702 -423.027611  27.528 -1843.518531 -1856.337912 -1867.006820 -1713.135966
41346    gdb_41347                C1OC2CC3CCC12C3       2.91719    1.790010    1.489240   1.8640   80.42 -0.2425  0.0745  0.3170   970.1171  0.186908 -387.081432 -387.074697 -387.073752 -387.112099  29.008 -2032.753282 -2047.191637 -2059.045909 -1889.371241
41347    gdb_41348                C1OC2CC3CCC12O3       3.03736    1.849870    1.529770   2.3661   73.35 -0.2500  0.0665  0.3165   924.4721  0.162577 -423.009974 -423.003406 -423.002462 -423.040585  27.701 -1851.579511 -1864.344927 -1875.013835 -1721.277267
41348    gdb_41349                C1OC2CC3COC12C3       2.97715    1.869370    1.536520   1.7124   73.47 -0.2364  0.0676  0.3039   918.4796  0.162559 -422.995969 -422.989467 -422.988522 -423.026463  27.674 -1842.791248 -1855.598079 -1866.266359 -1712.415585
41349    gdb_41350                C1OC2CC3OCC12O3       3.18333    1.879250    1.566840   1.1708   66.36 -0.2561  0.0660  0.3222   875.3995  0.138574 -458.929904 -458.923620 -458.922676 -458.960304  26.077 -1665.001633 -1676.167528 -1685.650444 -1547.681923
41350    gdb_41351              C1CC23CCC(CC2)C13       2.61461    1.788550    1.607830   0.0868   87.86 -0.2533  0.0780  0.3313   997.2621  0.210895 -351.142178 -351.135245 -351.134301 -351.172882  30.664 -2207.205177 -2223.297017 -2236.337910 -2050.731415
41351    gdb_41352              C1CC23CCC(CO2)C13       2.70182    1.845030    1.654900   1.5203   80.82 -0.2286  0.0765  0.3051   947.4110  0.186542 -387.057025 -387.050301 -387.049357 -387.087592  29.339 -2017.437670 -2031.882927 -2043.737827 -1873.992878
41352    gdb_41353              C1CC23CCC(OC2)C13       2.73484    1.808990    1.641480   1.7046   80.88 -0.2376  0.0813  0.3189   949.9549  0.186796 -387.059277 -387.052556 -387.051612 -387.089867  29.216 -2018.850820 -2033.297960 -2045.152860 -1875.420461
41353    gdb_41354              C1CC23COC(CO2)C13       2.81783    1.885500    1.680200   1.4475   73.79 -0.2376  0.0671  0.3046   902.2066  0.162394 -422.975647 -422.969144 -422.968199 -423.006089  27.871 -1830.039010 -1842.845213 -1853.513494 -1699.630717
41354    gdb_41355              C1CC23COC(OC2)C13       2.85231    1.859190    1.673610   2.6539   73.41 -0.2451  0.0751  0.3202   902.6199  0.163043 -422.985912 -422.979492 -422.978547 -423.016311  27.493 -1836.480390 -1849.338676 -1860.006957 -1706.045114
41355    gdb_41356              C1OC23CCC(CC2)C13       2.67378    1.830770    1.638540   1.8948   80.14 -0.2382  0.0655  0.3037   950.2907  0.186846 -387.054441 -387.047726 -387.046782 -387.085028  29.210 -2015.816187 -2030.267091 -2042.121991 -1872.383945
41356    gdb_41357              C1OC23CCC(OC2)C13       2.80177    1.848730    1.671130   1.4483   73.36 -0.2448  0.0590  0.3038   904.3696  0.162669 -422.968214 -422.961704 -422.960760 -422.998707  27.781 -1825.374735 -1838.176546 -1848.845454 -1694.998445
41357    gdb_41358              C1OC23COC(OC2)C13       2.91652    1.903090    1.703570   1.2609   66.04 -0.2543  0.0450  0.2993   857.5102  0.138887 -458.892452 -458.886249 -458.885305 -458.922736  26.066 -1641.500166 -1652.716889 -1662.199805 -1524.107664
41358    gdb_41359                C1OC2C3CCC12CC3       2.65627    1.842490    1.654250   1.8105   80.42 -0.2480  0.0761  0.3241   947.9973  0.186873 -387.055892 -387.049128 -387.048184 -387.086579  29.114 -2016.726702 -2031.146859 -2043.001759 -1873.357211
41359    gdb_41360                C1OC2C3CCC12CO3       2.78457    1.869180    1.677410   2.5917   73.46 -0.2396  0.0624  0.3019   904.4014  0.162705 -422.974959 -422.968435 -422.967491 -423.005483  27.607 -1829.607284 -1842.400309 -1853.069218 -1699.250446
41360    gdb_41361                C1OC2C3CCC12OC3       2.80752    1.889940    1.725960   2.1909   73.90 -0.2439  0.0723  0.3162   895.7508  0.162382 -422.980833 -422.974283 -422.973339 -423.011338  27.768 -1833.293271 -1846.069982 -1856.738890 -1702.924512
41361    gdb_41362                C1OC2C3CNC12CO3       2.84352    1.896340    1.707630   1.9098   70.10 -0.2275  0.0503  0.2777   877.3070  0.151297 -439.007968 -439.001586 -439.000642 -439.038359  26.962 -1701.716557 -1713.709509 -1723.785421 -1577.653635
41362    gdb_41363                C1OC2C3COC12CO3       2.87583    1.928290    1.720160   1.1641   66.59 -0.2472  0.0396  0.2868   856.8581  0.138179 -458.882068 -458.875767 -458.874823 -458.912412  26.349 -1634.984112 -1646.139340 -1655.622256 -1517.629261
41363    gdb_41364                C1OC2C3OCC12CO3       2.91403    1.901970    1.716500   2.6377   66.21 -0.2548  0.0520  0.3068   856.8353  0.138947 -458.895329 -458.889110 -458.888166 -458.925652  25.918 -1643.305509 -1654.512192 -1663.995108 -1525.937481
41364    gdb_41365               C1CC23CCC12CC=C3       2.36684    1.833260    1.782340   0.0948   85.94 -0.2320  0.0255  0.2576   961.3050  0.184981 -349.936782 -349.929470 -349.928526 -349.968289  30.556 -2078.659958 -2092.736867 -2104.591767 -1936.061048
41365    gdb_41366               C1CC23CCC12OC=N3       2.41646    2.014320    1.889550   1.5389   73.48 -0.2411  0.0152  0.2563   877.0966  0.149739 -401.926921 -401.920077 -401.919133 -401.957911  28.056 -1787.534688 -1799.238358 -1809.314270 -1664.103667
41366    gdb_41367               C1CC23COC12CC=C3       2.46849    1.879300    1.815840   1.6004   78.69 -0.2399  0.0155  0.2554   913.9691  0.161149 -385.859078 -385.852047 -385.851103 -385.890229  28.967 -1893.566766 -1906.042272 -1916.711180 -1763.859401
41367    gdb_41368               C1CC23OCC12CC=C3       2.47295    1.875540    1.812950   1.9228   78.43 -0.2402  0.0112  0.2514   914.5383  0.161189 -385.858219 -385.851207 -385.850262 -385.889359  28.907 -1893.027736 -1905.515165 -1916.183445 -1763.313468
41368    gdb_41369               C1NC23COC12C=CC3       2.50687    1.918520    1.830550   2.6597   74.82 -0.2217  0.0056  0.2273   888.2635  0.149903 -401.894055 -401.887187 -401.886242 -401.924983  28.273 -1766.910977 -1778.599587 -1788.674871 -1643.441051
41369    gdb_41370               C1NC23COC12CC=C3       2.50281    1.922690    1.830570   2.4280   75.10 -0.2226  0.0048  0.2274   887.9031  0.150007 -401.895064 -401.888212 -401.887268 -401.925974  28.229 -1767.544133 -1779.242784 -1789.318696 -1644.062912
41370    gdb_41371               C1OC23COC12CC=C3       2.55314    1.942450    1.837420   1.6493   71.30 -0.2480  0.0008  0.2488   868.3232  0.137398 -421.776049 -421.769358 -421.768414 -421.806832  27.257 -1705.132088 -1716.043215 -1725.526131 -1588.308738
41371    gdb_41372                C1CC23CCC12CCC3       2.30735    1.743860    1.707020   0.1472   87.44 -0.2380  0.0786  0.3166  1014.7078  0.208761 -351.144557 -351.136947 -351.136003 -351.176209  32.166 -2208.698021 -2224.365038 -2237.405930 -2052.819137
41372    gdb_41373                C1CC23CCC12CCO3       2.33742    1.834390    1.765610   1.3499   80.25 -0.2357  0.0773  0.3130   961.9795  0.184637 -387.067356 -387.059907 -387.058963 -387.099016  30.761 -2023.920465 -2037.910779 -2049.765679 -1881.161540
41373    gdb_41374                C1CC23CCC12COC3       2.37556    1.798690    1.724770   1.4991   80.33 -0.2453  0.0802  0.3255   966.2872  0.185023 -387.062546 -387.055134 -387.054190 -387.094244  30.435 -2020.902147 -2034.915678 -2046.770578 -1878.167067
41374    gdb_41375                C1CC23CCC12OCO3       2.36983    1.935080    1.827100   1.1177   73.04 -0.2501  0.0769  0.3270   909.8487  0.160534 -422.991546 -422.984305 -422.983361 -423.023048  29.324 -1840.015775 -1852.358877 -1863.027785 -1710.272642
41375    gdb_41376                C1CC23CCCC12CO3       2.42283    1.782030    1.734650   1.6975   80.27 -0.2396  0.0693  0.3090   967.2043  0.184930 -387.069036 -387.061685 -387.060741 -387.100397  30.596 -2024.974681 -2039.026490 -2050.881390 -1882.028130
41376    gdb_41377                C1CC23COC12CCO3       2.44966    1.873330    1.792350   0.9152   73.16 -0.2453  0.0589  0.3042   915.5020  0.160896 -422.988661 -422.981520 -422.980576 -423.019916  29.147 -1838.205412 -1850.611265 -1861.280173 -1708.307284
41377    gdb_41378                C1CC23COCC12CO3       2.44898    1.842500    1.754470   1.4852   73.07 -0.2476  0.0556  0.3033   920.7977  0.161260 -422.982607 -422.975484 -422.974539 -423.013950  28.805 -1834.406472 -1846.823620 -1857.491901 -1704.563565
41378    gdb_41379                C1NC23COC12COC3       2.50142    1.875210    1.773370   1.1362   69.54 -0.2300  0.0505  0.2805   894.0238  0.149935 -439.018827 -439.011848 -439.010903 -439.049968  28.176 -1708.530677 -1720.149006 -1730.224291 -1584.938387
41379    gdb_41380                C1OC23COC12CCC3       2.47155    1.844570    1.757790   1.5828   73.03 -0.2461  0.0498  0.2959   921.6341  0.161078 -422.987442 -422.980362 -422.979418 -423.018590  28.984 -1837.440478 -1849.884609 -1860.553517 -1707.475207
41380    gdb_41381                C1OC23COC12COC3       2.55474    1.890690    1.779280   0.6530   66.06 -0.2538  0.0363  0.2900   875.0681  0.137315 -458.899720 -458.892897 -458.891953 -458.930737  27.208 -1646.060901 -1656.888569 -1666.371485 -1529.128364
41381    gdb_41382               C1CC23CCC2=CCC13       2.53897    1.910320    1.333380   0.4838   88.75 -0.2187  0.0238  0.2425  1033.3694  0.184970 -349.929939 -349.922543 -349.921599 -349.961537  30.568 -2074.365914 -2088.390113 -2100.245013 -1931.824107
41382    gdb_41383               C1CC23COC2=NCC13       2.72022    1.933840    1.333870   3.8377   75.50 -0.2429  0.0146  0.2575   970.3770  0.150139 -401.909168 -401.902161 -401.901217 -401.940707  27.842 -1776.394520 -1787.995907 -1798.071819 -1653.308002
41383    gdb_41384               C1CC23COC2CC=C13       2.66912    1.903870    1.340260   2.0313   81.55 -0.2292  0.0142  0.2434   991.8522  0.161228 -385.852347 -385.845245 -385.844301 -385.883664  28.837 -1889.343003 -1901.773956 -1912.442864 -1759.739804
41384    gdb_41385               C1CC23OCC2=CCC13       2.57233    1.993210    1.343480   1.3311   81.06 -0.2310  0.0054  0.2364   988.8844  0.161051 -385.846595 -385.839451 -385.838507 -385.878026  29.031 -1885.733571 -1898.138169 -1908.807077 -1756.201908
41385    gdb_41386               C1CC23OCC2CC=C13       2.58791    1.987810    1.351580   1.7383   81.50 -0.2275  0.0088  0.2363   988.5273  0.161154 -385.854437 -385.847285 -385.846341 -385.885881  28.947 -1890.654497 -1903.054074 -1913.722982 -1761.130991
41386    gdb_41387               C1NC23COC2=NCC13       2.75668    1.988040    1.347410   4.5459   72.02 -0.2233  0.0084  0.2316   943.7443  0.138725 -417.945772 -417.938908 -417.937964 -417.976959  27.332 -1650.759688 -1661.561628 -1671.044544 -1533.829661
41387    gdb_41388               C1NC23COC2CC=C13       2.69303    1.957640    1.350910   1.6709   77.85 -0.2233  0.0047  0.2279   965.1474  0.149819 -401.888689 -401.881721 -401.880777 -401.919876  28.183 -1763.543763 -1775.169623 -1785.245535 -1640.236362
41388    gdb_41389               C1NC2=NCC3OCC123       2.77052    1.965720    1.355880   3.0959   73.01 -0.2323  0.0137  0.2459   940.4684  0.138874 -417.955236 -417.948423 -417.947479 -417.986403  27.052 -1656.698434 -1667.532376 -1677.015292 -1539.755856
41389    gdb_41390               C1OC23CNC2=NCC13       2.68894    2.053770    1.365120   2.7624   73.17 -0.2260  0.0064  0.2325   937.9875  0.138790 -417.955562 -417.948718 -417.947773 -417.986747  27.215 -1656.903002 -1667.717492 -1677.199780 -1539.971719
41390    gdb_41391               C1OC23COC2=NCC13       2.74143    2.049910    1.366020   3.6929   68.59 -0.2437 -0.0054  0.2383   920.2395  0.126256 -437.828876 -437.822190 -437.821246 -437.859978  26.233 -1589.677335 -1599.702419 -1608.592339 -1479.431534
41391    gdb_41392               C1OC23COC2CC=C13       2.70251    1.989460    1.350840   1.9489   73.92 -0.2413 -0.0042  0.2371   946.9647  0.137220 -421.767082 -421.760221 -421.759276 -421.798266  27.322 -1699.505215 -1710.309665 -1719.791953 -1582.933496
41392    gdb_41393               C1OC2CN=C3OCC123       2.82261    1.962180    1.354040   3.1899   68.63 -0.2520  0.0034  0.2554   923.2811  0.126221 -437.828533 -437.821845 -437.820901 -437.859665  26.155 -1589.462099 -1599.485928 -1608.375848 -1479.235123
41393    gdb_41394               C1CC23CCC2C=CC13       2.56540    1.905820    1.361670   0.1120   86.81 -0.2287  0.0245  0.2532  1021.3146  0.185127 -349.947378 -349.939991 -349.939047 -349.979274  30.328 -2085.309043 -2099.338890 -2111.193790 -1942.954234
41394    gdb_41395               C1CC23COC2C=CC13       2.66764    1.923160    1.376440   2.0336   79.17 -0.2377  0.0076  0.2453   975.6795  0.161543 -385.867991 -385.860949 -385.860005 -385.899409  28.519 -1899.159754 -1911.628357 -1922.297265 -1769.619933
41395    gdb_41396               C1CC23OCC2C=CC13       2.58744    2.016030    1.402800   1.5156   79.62 -0.2339  0.0139  0.2478   966.8214  0.161507 -385.873118 -385.866111 -385.865167 -385.904410  28.618 -1902.376992 -1914.867559 -1925.536467 -1772.758106
41396    gdb_41397               C1OC23COC2C=CC13       2.68917    2.025870    1.412880   2.2826   72.03 -0.2460 -0.0040  0.2420   924.7449  0.137824 -421.790029 -421.783321 -421.782377 -421.821076  26.830 -1713.904664 -1724.805123 -1734.288039 -1597.246976
41397    gdb_41398               C1OC2C=CC3OCC123       2.77946    1.933000    1.389030   0.3039   71.70 -0.2493 -0.0095  0.2398   931.8494  0.137784 -421.786454 -421.779696 -421.778751 -421.817635  26.771 -1711.661319 -1722.530403 -1732.012691 -1595.087717
41398    gdb_41399                C1CC23CCC2CCC13       2.42726    1.824240    1.271700   0.0310   88.17 -0.2579  0.0826  0.3404  1092.0354  0.208656 -351.151018 -351.143136 -351.142192 -351.184993  31.929 -2212.752356 -2228.248691 -2241.289583 -2058.331176
41399    gdb_41400                C1CC23CCC2OCC13       2.45747    1.950480    1.400780   1.4226   81.04 -0.2397  0.0891  0.3288  1006.8714  0.185398 -387.079240 -387.071934 -387.070990 -387.110740  30.141 -2031.377782 -2045.457829 -2057.312729 -1888.518456
41400    gdb_41401                C1CC23COC2CCC13       2.51011    1.843460    1.288240   1.8237   80.86 -0.2414  0.0680  0.3094  1044.8270  0.185065 -387.073737 -387.066221 -387.065277 -387.105916  30.184 -2027.924600 -2041.872870 -2053.727770 -1885.491353
41401    gdb_41402                C1CC23COC2COC13       2.55457    1.956830    1.410760   2.2499   73.90 -0.2473  0.0715  0.3188   965.3996  0.161478 -422.999035 -422.991965 -422.991020 -423.030407  28.458 -1844.715190 -1857.165596 -1867.833877 -1714.890481
41402    gdb_41403                C1CC23OCC2CCC13       2.42907    1.937400    1.307980   1.5958   81.08 -0.2363  0.0700  0.3063  1037.8718  0.185178 -387.077988 -387.070488 -387.069544 -387.110216  30.202 -2030.592141 -2044.550451 -2056.405351 -1888.189641
41403    gdb_41404                C1CC23OCC2COC13       2.46481    2.039880    1.426870   1.8621   73.72 -0.2333  0.0698  0.3031   960.2679  0.161620 -423.002424 -422.995395 -422.994451 -423.033704  28.507 -1846.841818 -1859.317952 -1869.986860 -1716.959378
41404    gdb_41405                C1CC23OCC2OCC13       2.46884    2.040840    1.429910   0.8563   73.94 -0.2430  0.0704  0.3134   959.0956  0.161558 -423.003147 -422.996107 -422.995163 -423.034432  28.529 -1847.295507 -1859.764739 -1870.433647 -1717.416204
41405    gdb_41406                C1NC23COC2COC13       2.56300    1.996670    1.417190   2.0626   70.50 -0.2275  0.0580  0.2855   943.6506  0.149818 -439.035757 -439.028648 -439.027704 -439.067412  28.008 -1719.154404 -1730.691157 -1740.767069 -1595.884654
41406    gdb_41407                C1OC23COC2CCC13       2.52113    1.947890    1.322000   2.2789   73.79 -0.2482  0.0617  0.3099   992.7279  0.161375 -422.998390 -422.991162 -422.990218 -423.030318  28.504 -1844.310447 -1856.661707 -1867.330615 -1714.834632
41407    gdb_41408                C1OC23COC2COC13       2.56235    2.044850    1.431440   0.9404   66.90 -0.2556  0.0596  0.3152   921.1978  0.137417 -458.919220 -458.912330 -458.911386 -458.950583  26.939 -1658.297327 -1669.082951 -1678.565867 -1541.581908
41408    gdb_41409                C1OC2CCC3OCC123       2.55752    1.924120    1.413290   0.6956   73.96 -0.2487  0.0673  0.3161   965.2681  0.161548 -422.999529 -422.992431 -422.991487 -423.030914  28.394 -1845.025180 -1857.458015 -1868.126923 -1715.208628
41409    gdb_41410            C1CC23CCC4C(C12)N34       3.27196    1.846960    1.505760   1.6119   80.99 -0.2283  0.0876  0.3159   941.6723  0.174543 -365.971447 -365.964797 -365.963853 -366.002052  28.368 -1951.808386 -1965.411526 -1976.673430 -1815.020837
41410    gdb_41411            C1CC23CCC4C(C24)C13       3.16354    1.821600    1.474790   0.1611   84.66 -0.2433  0.0954  0.3387   968.6535  0.186227 -349.923478 -349.916754 -349.915810 -349.954079  29.173 -2070.311578 -2084.757463 -2096.612363 -1927.144145
41411    gdb_41412              C1CC23CCC4C2N4C13       3.20105    1.876950    1.501970   1.7780   80.77 -0.2160  0.0830  0.2991   939.9096  0.174383 -365.959558 -365.952951 -365.952007 -365.990051  28.434 -1944.347932 -1957.978055 -1969.239959 -1807.490101
41412    gdb_41413            C1CC23CCN4C(C24)C13       3.24856    1.847940    1.503750   1.5493   81.06 -0.2329  0.0896  0.3225   939.7250  0.174463 -365.960477 -365.953893 -365.952948 -365.990989  28.261 -1944.924612 -1958.569168 -1969.830445 -1808.078705
41413    gdb_41414            C1CC23COC4C(C24)C13       3.31394    1.847680    1.506620   1.6203   77.31 -0.2243  0.0907  0.3150   919.7441  0.162208 -385.837987 -385.831553 -385.830609 -385.868386  27.570 -1880.331974 -1893.182103 -1903.851011 -1750.152721
41414    gdb_41415            C1CC23COC4C(C24)N13       3.41119    1.906500    1.559200   2.5996   73.78 -0.2106  0.0754  0.2860   885.4978  0.150280 -401.868685 -401.862396 -401.861451 -401.898948  26.807 -1750.991073 -1763.043011 -1773.118296 -1627.103854
41415    gdb_41416            C1CC23OCC4C(C24)C13       3.22647    1.923340    1.526330   1.3896   77.39 -0.2271  0.0955  0.3226   913.2840  0.162233 -385.843472 -385.837057 -385.836113 -385.873816  27.642 -1883.773860 -1896.635912 -1907.304820 -1753.560095
41416    gdb_41417              C1CC23OCC4C2N4C13       3.25565    1.981800    1.552200   0.4000   73.45 -0.2245  0.0763  0.3008   885.8164  0.150359 -401.877020 -401.870730 -401.869786 -401.907251  26.896 -1756.221361 -1768.272671 -1778.348583 -1632.314061
41417    gdb_41418            C1OC23CCC4C(C24)C13       3.21970    1.894000    1.520310   1.6203   77.01 -0.2350  0.0790  0.3140   915.4291  0.162440 -385.842840 -385.836417 -385.835473 -385.873216  27.527 -1883.377275 -1896.234307 -1906.903215 -1753.183590
41418    gdb_41419              C1OC23CCC4C2N4C13       3.25351    1.948970    1.544000   1.5069   73.19 -0.2267  0.0677  0.2944   888.5667  0.150515 -401.876683 -401.870373 -401.869429 -401.906956  26.826 -1756.009890 -1768.048651 -1778.124563 -1632.128946
41419    gdb_41420            C1OC23CCN4C(C24)C13       3.30836    1.917140    1.548420   1.2281   73.41 -0.2321  0.0742  0.3063   887.7851  0.150640 -401.877909 -401.871623 -401.870678 -401.908197  26.638 -1756.779216 -1768.833037 -1778.908321 -1632.907685
41420    gdb_41421            C1OC23COC4C(C24)C13       3.37300    1.920990    1.554920   1.4220   69.83 -0.2348  0.0669  0.3016   867.3207  0.138354 -421.754369 -421.748237 -421.747293 -421.784543  25.942 -1691.527693 -1702.789597 -1712.272513 -1574.322190
41421    gdb_41422              C1OC2C3C4CCC12C34       3.27001    1.848340    1.498170   2.0328   77.13 -0.2395  0.0762  0.3157   922.3689  0.162481 -385.841846 -385.835401 -385.834457 -385.872283  27.424 -1882.753531 -1895.596757 -1906.265665 -1752.598124
41422    gdb_41423              C1OC2C3C4CCC12N34       3.38522    1.871130    1.528850   2.5745   73.50 -0.2414  0.0670  0.3085   896.2530  0.150795 -401.888006 -401.881664 -401.880720 -401.918392  26.599 -1763.115175 -1775.133855 -1785.209767 -1639.305139
41423    gdb_41424              C1OC2C3C4COC12C34       3.33758    1.949440    1.548920   1.9758   69.95 -0.2398  0.0689  0.3088   868.5233  0.138397 -421.758239 -421.752098 -421.751154 -421.788427  25.916 -1693.956153 -1705.212409 -1714.695325 -1576.759435
41424    gdb_41425              C1OC2C3C4N3CCC124       3.35859    1.875570    1.526920   1.8723   73.51 -0.2399  0.0659  0.3058   894.0880  0.150657 -401.876776 -401.870466 -401.869522 -401.907119  26.547 -1756.068249 -1768.107009 -1778.182921 -1632.231230
41425    gdb_41426              C1OC2C3C4OCC12C34       3.43615    1.872380    1.531160   1.4737   69.89 -0.2339  0.0707  0.3046   873.8548  0.138428 -421.754789 -421.748638 -421.747694 -421.785017  25.828 -1691.791247 -1703.041228 -1712.524144 -1574.619629
41426    gdb_41427              C1CC23CCC4C2C1C34       3.55140    1.798300    1.435870   0.1057   85.32 -0.2722  0.1014  0.3735   967.1226  0.187142 -349.937752 -349.931371 -349.930426 -349.968029  28.034 -2079.268642 -2093.929762 -2105.784035 -1935.897895
41427    gdb_41428              C1CC23CCC4C2C1N34       3.63142    1.848440    1.477180   1.5128   81.71 -0.2206  0.0995  0.3202   935.8016  0.175324 -365.974426 -365.968109 -365.967164 -366.004661  27.447 -1953.677735 -1967.489836 -1978.751113 -1816.658008
41428    gdb_41429              C1CC23CCN4C2C1C34       3.60498    1.846690    1.462650   1.6335   81.45 -0.2221  0.0926  0.3148   938.2524  0.175350 -365.967400 -365.961126 -365.960182 -365.997601  27.343 -1949.268857 -1963.107941 -1974.369845 -1812.227794
41429    gdb_41430              C1CC23COC4C2C1C34       3.71093    1.815970    1.464400   1.7649   77.55 -0.2346  0.0944  0.3290   917.9975  0.163332 -385.855202 -385.849128 -385.848184 -385.885251  26.448 -1891.134541 -1904.210573 -1914.879482 -1760.735661
41430    gdb_41431              C1CC23COC4C2N1C34       3.77255    1.864990    1.492680   2.0259   73.84 -0.2323  0.0851  0.3173   889.3956  0.151404 -401.882303 -401.876334 -401.875389 -401.912270  25.792 -1759.536491 -1771.789232 -1781.864516 -1635.463529
41431    gdb_41432              C1CC23OCC4C2C1C34       3.62122    1.885900    1.494170   1.3582   77.82 -0.2302  0.1000  0.3302   909.6679  0.163030 -385.854664 -385.848571 -385.847626 -385.884711  26.603 -1890.796941 -1903.861051 -1914.529331 -1760.396806
41432    gdb_41433              C1OC23CCN4C2C1C34       3.67482    1.935350    1.520440   0.3312   74.03 -0.2298  0.0840  0.3138   881.8895  0.151192 -401.882673 -401.876691 -401.875747 -401.912640  25.883 -1759.768669 -1772.013252 -1782.089164 -1635.695707
41433    gdb_41434              C1OC23COC4C2C1C34       3.78979    1.902520    1.523600   1.8082   70.19 -0.2385  0.0935  0.3320   861.9925  0.139092 -421.768525 -421.762723 -421.761779 -421.798357  25.064 -1700.410711 -1711.879693 -1721.362609 -1582.990599
41434    gdb_41435              C1OC2C3C4OCC13C24       3.88780    1.831990    1.492930   0.5223   69.98 -0.2356  0.0950  0.3306   869.7071  0.139373 -421.770645 -421.764854 -421.763910 -421.800486  24.929 -1701.741030 -1713.216914 -1722.699830 -1584.326566
41435    gdb_41436              C1CC23CCC4C2CC134       2.69336    2.090460    1.629320   0.2548   86.33 -0.2205  0.0851  0.3056   930.3331  0.185639 -349.859213 -349.852594 -349.851650 -349.889578  29.270 -2029.984712 -2044.496486 -2056.351386 -1886.669187
41436    gdb_41437              C1CC23CCC4N2CC134       2.78822    2.079580    1.635660   1.8164   82.74 -0.2006  0.0637  0.2644   911.7878  0.173549 -365.881775 -365.875135 -365.874191 -365.912182  28.940 -1895.538399 -1909.147814 -1920.409718 -1758.626603
41437    gdb_41438              C1CC23CC4N2CCC134       2.73526    2.147820    1.667470   1.6877   82.55 -0.2116  0.0697  0.2814   901.0297  0.173530 -365.884026 -365.877433 -365.876489 -365.914368  28.853 -1896.950922 -1910.589830 -1921.851734 -1759.998338
41438    gdb_41439              C1CC23COC4C2CC134       2.78320    2.131110    1.659220   1.5776   78.75 -0.2267  0.0695  0.2963   883.8358  0.161631 -385.781045 -385.774677 -385.773733 -385.811234  27.785 -1844.600356 -1857.491901 -1868.160809 -1714.289327
41439    gdb_41440              C1CC23NC4C2OCC134       2.86110    2.118890    1.660790   2.3931   74.94 -0.2208  0.0610  0.2819   865.1575  0.149967 -401.815218 -401.808896 -401.807952 -401.845428  27.225 -1717.440050 -1729.471280 -1739.547192 -1593.519572
41440    gdb_41441              C1CC23OC4C2CCC134       2.84588    2.070650    1.638050   2.0192   78.57 -0.2168  0.0719  0.2887   894.6456  0.160956 -385.778566 -385.772006 -385.771062 -385.808970  28.306 -1843.044761 -1855.815824 -1866.484732 -1712.868647
41441    gdb_41442              C1CC23OC4C2OCC134       2.94509    2.103530    1.665970   1.6900   71.26 -0.2259  0.0558  0.2817   849.2406  0.136911 -421.697473 -421.691176 -421.690232 -421.727696  26.776 -1655.824941 -1666.983306 -1676.466222 -1538.650185
41442    gdb_41443              C1CC23OCC4C2CC134       2.71380    2.233740    1.695990   1.2879   79.14 -0.2104  0.0833  0.2938   875.5755  0.161474 -385.782812 -385.776434 -385.775490 -385.812986  27.838 -1845.709164 -1858.594434 -1869.263342 -1715.388723
41443    gdb_41444              C1CC23OCC4C2NC134       2.78294    2.217930    1.694740   0.5173   75.25 -0.2099  0.0753  0.2852   857.6001  0.149766 -401.815722 -401.809376 -401.808432 -401.845930  27.314 -1717.756314 -1729.772484 -1739.848396 -1593.834582
41444    gdb_41445              C1CC23OCC4C2OC134       2.86082    2.202670    1.701100   1.2393   71.59 -0.2152  0.0691  0.2843   841.5178  0.136635 -421.696023 -421.689689 -421.688745 -421.726254  26.925 -1654.915053 -1666.050200 -1675.533116 -1537.745317
41445    gdb_41446              C1NC23COC4C2NC134       2.93059    2.142670    1.662370   1.7502   71.50 -0.2190  0.0452  0.2642   843.1282  0.138415 -417.845893 -417.839651 -417.838707 -417.876050  26.680 -1588.084717 -1599.276968 -1608.759884 -1470.508356
41446    gdb_41447              C1NC23COC4C2OC134       3.00390    2.135480    1.667420   0.4834   67.72 -0.2225  0.0426  0.2651   827.0738  0.125450 -437.727829 -437.721617 -437.720673 -437.758012  26.153 -1526.269433 -1536.591956 -1545.481876 -1415.446951
41447    gdb_41448              C1OC23CC4C2CCC134       2.76244    2.144630    1.658250   1.7042   78.38 -0.2337  0.0619  0.2956   886.3147  0.161604 -385.769924 -385.763511 -385.762567 -385.800197  27.819 -1837.621828 -1850.485135 -1861.154043 -1707.363510
41448    gdb_41449              C1OC23CC4C2COC134       2.78926    2.278850    1.722660   1.9587   71.45 -0.2220  0.0545  0.2765   833.9573  0.137352 -421.690341 -421.684186 -421.683242 -421.720396  26.354 -1651.349547 -1662.597018 -1672.079934 -1534.069370
41449    gdb_41450              C1OC23CC4C2OCC134       2.86302    2.185080    1.686250   2.0603   70.96 -0.2366  0.0474  0.2839   840.4672  0.137535 -421.690901 -421.684741 -421.683797 -421.720989  26.332 -1651.700952 -1662.945286 -1672.428202 -1534.441483
41450    gdb_41451              C1OC23CCC4C2CC134       2.79449    2.153060    1.645510   1.7947   78.66 -0.2311  0.0577  0.2888   885.5973  0.161569 -385.770730 -385.764330 -385.763386 -385.800971  27.771 -1838.127601 -1850.999065 -1861.667973 -1707.849202
41451    gdb_41452              C1OC23CCC4C2NC134       2.86456    2.152340    1.649870   1.7994   74.77 -0.2245  0.0488  0.2733   865.7031  0.150171 -401.806726 -401.800422 -401.799478 -401.836934  27.076 -1712.111243 -1724.153769 -1734.229681 -1588.189511
41452    gdb_41453              C1OC23CCC4C2OC134       2.91174    2.152800    1.646010   2.8825   71.17 -0.2272  0.0445  0.2717   852.4596  0.136872 -421.684623 -421.678330 -421.677386 -421.714858  26.705 -1647.761450 -1658.922325 -1668.405241 -1530.594225
41453    gdb_41454              C1OC23CCN4C2CC134       2.83332    2.201170    1.670160   0.7223   75.26 -0.2234  0.0382  0.2616   860.5573  0.149251 -401.791531 -401.785118 -401.784174 -401.821785  27.474 -1702.576244 -1714.550371 -1724.626283 -1578.683377
41454    gdb_41455              C1OC23CN4C2CCC134       2.85701    2.122760    1.649300   0.6883   75.20 -0.2202  0.0419  0.2621   871.5291  0.149370 -401.793065 -401.786586 -401.785641 -401.823422  27.588 -1703.538843 -1715.471554 -1725.546839 -1579.710609
41455    gdb_41456              C1OC23COC4C2CC134       2.89068    2.191090    1.673050   0.9671   71.29 -0.2389  0.0403  0.2791   840.3861  0.137609 -421.689382 -421.683247 -421.682303 -421.719444  26.227 -1650.747766 -1662.007787 -1671.490703 -1533.471981
41456    gdb_41457              C1OC23COC4C2NC134       2.96721    2.187190    1.677580   0.8120   67.59 -0.2319  0.0304  0.2623   820.8197  0.126117 -437.723339 -437.717297 -437.716353 -437.753369  25.549 -1523.451917 -1533.881117 -1542.771037 -1412.533427
41457    gdb_41458              C1OC23COC4C2OC134       3.01747    2.183760    1.670330   1.3015   64.08 -0.2361  0.0257  0.2617   808.3651  0.112759 -457.600830 -457.594792 -457.593847 -457.630896  25.194 -1458.847356 -1468.390513 -1476.686809 -1354.689020
41458    gdb_41459               C1CC23CCC=C2CC13       3.15327    1.590740    1.253810   0.4552   89.22 -0.2158  0.0244  0.2402  1071.9715  0.184888 -349.928076 -349.920613 -349.919668 -349.959803  30.684 -2073.196865 -2087.179020 -2099.033293 -1930.736006
41459    gdb_41460               C1CC23CCN=C2OC13       3.32054    1.680870    1.324490   3.8721   76.29 -0.2440  0.0223  0.2662   984.7003  0.150093 -401.917038 -401.910099 -401.909154 -401.948241  27.942 -1781.333016 -1792.977073 -1803.052358 -1658.035655
41460    gdb_41461               C1CC23OCC=C2CC13       3.24589    1.679470    1.283940   1.2250   82.89 -0.2118  0.0129  0.2247  1015.6564  0.160747 -385.849502 -385.842272 -385.841328 -385.881000  29.254 -1887.557740 -1899.908372 -1910.577280 -1758.068120
41461    gdb_41462               C1NC23CCN=C2OC13       3.34465    1.730200    1.340830   4.5112   72.75 -0.2249  0.0147  0.2396   956.9953  0.138597 -417.950485 -417.943642 -417.942697 -417.981600  27.384 -1653.717138 -1664.532256 -1674.014544 -1536.741931
41462    gdb_41463               C1OC23CCC=C2CC13       3.20798    1.669290    1.286890   1.8385   82.34 -0.2278  0.0101  0.2379  1018.5837  0.161038 -385.852217 -385.844996 -385.844052 -385.883847  29.031 -1889.261427 -1901.617706 -1912.286614 -1759.854638
41463    gdb_41464               C1OC23CCN=C2NC13       3.34284    1.733960    1.329360   3.1256   73.93 -0.2273  0.0109  0.2382   958.9895  0.138251 -417.956479 -417.949561 -417.948617 -417.987634  27.679 -1657.478427 -1668.246482 -1677.729398 -1540.528320
41464    gdb_41465               C1OC23CCN=C2OC13       3.36250    1.764870    1.356350   3.2730   69.58 -0.2421  0.0009  0.2430   933.9119  0.125969 -437.833063 -437.826371 -437.825427 -437.864088  26.425 -1592.304715 -1602.326034 -1611.215954 -1482.010596
41465    gdb_41466               C1OC2CC3=CCCC123       3.27536    1.602990    1.258100   1.6470   81.69 -0.2269  0.0128  0.2397  1027.8762  0.161036 -385.849710 -385.842533 -385.841589 -385.881212  28.981 -1887.688262 -1900.072152 -1910.741060 -1758.201152
41466    gdb_41467               C1OC2CC3=CCOC123       3.38075    1.691130    1.288830   2.1001   75.21 -0.2248  0.0005  0.2253   971.9082  0.136880 -421.769270 -421.762338 -421.761394 -421.800533  27.542 -1700.878205 -1711.638102 -1721.121018 -1584.356059
41467    gdb_41468                C1CC23CCCC2CC13       2.96096    1.556040    1.233240   0.1456   88.31 -0.2556  0.0832  0.3388  1115.1151  0.209058 -351.149405 -351.141728 -351.140783 -351.181695  31.714 -2211.740184 -2227.365158 -2240.405423 -2056.261652
41468    gdb_41469                C1CC23CCCC2OC13       3.06815    1.623350    1.325880   1.6847   81.17 -0.2357  0.0746  0.3104  1041.6851  0.185264 -387.080586 -387.073261 -387.072317 -387.112123  30.177 -2032.222409 -2046.290534 -2058.145434 -1889.386301
41469    gdb_41470                C1CC23CCOC2CC13       3.09210    1.596480    1.314610   1.5252   81.12 -0.2388  0.0859  0.3247  1043.0537  0.185122 -387.074607 -387.067206 -387.066261 -387.106435  30.199 -2028.470533 -2042.490967 -2054.345239 -1885.817030
41470    gdb_41471                C1CC23CCOC2CN13       3.20359    1.634390    1.355950   1.4869   77.49 -0.2122  0.0757  0.2878  1006.6585  0.173506 -403.111270 -403.104024 -403.103080 -403.143013  29.287 -1902.872724 -1916.101242 -1927.363146 -1766.543257
41471    gdb_41472                C1CC23COCC2CC13       3.09307    1.585750    1.310930   1.4630   81.30 -0.2454  0.0839  0.3293  1044.8333  0.185288 -387.071326 -387.063959 -387.063015 -387.103059  30.021 -2026.411676 -2040.453445 -2052.308345 -1883.698559
41472    gdb_41473                C1CC23COCC2OC13       3.19654    1.643210    1.336780   2.1598   74.20 -0.2435  0.0649  0.3084   996.4665  0.161421 -422.996149 -422.989072 -422.988127 -423.027556  28.452 -1842.904199 -1855.350213 -1866.018493 -1713.101453
41473    gdb_41474                C1CC23OCCC2CC13       3.02011    1.652170    1.337280   1.1864   81.29 -0.2305  0.0829  0.3134  1035.2166  0.185339 -387.078362 -387.071052 -387.070108 -387.109952  30.132 -2030.826829 -2044.904366 -2056.759266 -1888.023979
41474    gdb_41475                C1CC23OCCC2OC13       3.11896    1.711120    1.364630   0.6206   74.18 -0.2339  0.0676  0.3014   986.2175  0.161427 -423.003416 -422.996369 -422.995425 -423.034749  28.616 -1847.464307 -1859.929146 -1870.598054 -1717.615125
41475    gdb_41476                C1CC23OCOC2CC13       3.15116    1.687140    1.358550   1.2861   74.01 -0.2456  0.0787  0.3243   985.7434  0.161345 -423.002631 -422.995537 -422.994593 -423.034167  28.563 -1846.971713 -1859.407058 -1870.075966 -1717.249915
41476    gdb_41477                C1NC23COCC2OC13       3.21544    1.683480    1.353680   1.9419   70.62 -0.2271  0.0617  0.2888   968.1239  0.150001 -439.031443 -439.024462 -439.023518 -439.062768  27.893 -1716.447331 -1728.064405 -1738.140317 -1592.970502
41477    gdb_41478                C1OC23CCCC2CC13       3.01526    1.629610    1.261740   1.5282   81.16 -0.2286  0.0687  0.2973  1060.8258  0.185114 -387.074681 -387.067239 -387.066295 -387.106710  30.204 -2028.516969 -2042.511675 -2054.366575 -1885.989595
41478    gdb_41479                C1OC23CCCC2OC13       3.11991    1.678040    1.283530   1.3682   73.96 -0.2358  0.0517  0.2876  1012.7718  0.161216 -422.997594 -422.990445 -422.989501 -423.029176  28.679 -1843.810950 -1856.211783 -1866.880691 -1714.118017
41479    gdb_41480                C1OC23CCOC2CC13       3.13879    1.665520    1.345300   1.8370   73.85 -0.2347  0.0653  0.3001   990.5864  0.161262 -422.996531 -422.989398 -422.988454 -423.028082  28.615 -1843.143908 -1855.554781 -1866.223689 -1713.431522
41480    gdb_41481                C1OC23COCC2CC13       3.12892    1.653200    1.340650   1.6035   74.01 -0.2367  0.0646  0.3013   993.3698  0.161519 -422.992841 -422.985759 -422.984815 -423.024301  28.421 -1840.828399 -1853.271275 -1863.940183 -1711.058911
41481    gdb_41482                C1OC23COCC2NC13       3.18466    1.690220    1.356670   1.0784   70.55 -0.2284  0.0646  0.2930   965.6038  0.150038 -439.031553 -439.024574 -439.023629 -439.062880  27.907 -1716.516357 -1728.134686 -1738.209970 -1593.040783
41482    gdb_41483                C1OC23COCC2OC13       3.23347    1.714100    1.367050   0.6328   67.03 -0.2435  0.0499  0.2933   944.9738  0.137504 -458.914053 -458.907263 -458.906319 -458.945197  26.887 -1655.054988 -1665.903363 -1675.386279 -1538.202144
41483    gdb_41484                C1C2CCCC22COC12       3.09069    1.566280    1.236190   1.9600   81.08 -0.2366  0.0635  0.3002  1070.1062  0.185258 -387.071927 -387.064542 -387.063598 -387.103799  30.041 -2026.788809 -2040.819283 -2052.674183 -1884.162916
41484    gdb_41485                C1OC2CC3CCOC123       3.13764    1.664010    1.341720   2.2572   74.07 -0.2430  0.0657  0.3086   991.9455  0.161544 -422.997394 -422.990347 -422.989403 -423.028800  28.442 -1843.685448 -1856.150287 -1866.819195 -1713.882074
41485    gdb_41486                C1OC2CC3COCC123       3.21838    1.597260    1.317510   1.1867   74.11 -0.2438  0.0668  0.3106  1000.0767  0.161566 -422.991710 -422.984632 -422.983688 -423.023200  28.294 -1840.118687 -1852.564073 -1863.232981 -1710.368023
41486    gdb_41487                C1OC2CC3OCCC123       3.21706    1.611600    1.322620   1.6839   74.00 -0.2442  0.0658  0.3099   997.2385  0.161334 -422.995379 -422.988268 -422.987324 -423.026897  28.501 -1842.421017 -1854.845695 -1865.514604 -1712.687924
41487    gdb_41488                C1OC2CC3OCOC123       3.28112    1.700870    1.365890   0.7639   66.96 -0.2530  0.0594  0.3124   941.5532  0.137431 -458.920443 -458.913596 -458.912651 -458.951783  26.920 -1659.064770 -1669.877378 -1679.359666 -1542.334918
41488    gdb_41489                C1OC2CN3CCCC123       3.21390    1.609630    1.331300   2.4932   77.88 -0.2115  0.0708  0.2823  1015.8753  0.173522 -403.110262 -403.103082 -403.102138 -403.141687  29.253 -1902.240195 -1915.510128 -1926.772032 -1765.711180
41489    gdb_41490               C1CCC2=C(C1)CCC2       3.05298    1.359770    0.998970   0.1856   91.87 -0.2132  0.0393  0.2525  1260.9782  0.209713 -351.206163 -351.198093 -351.197149 -351.238661  32.385 -2247.356340 -2262.734703 -2275.775595 -2092.008329
41490    gdb_41491               C1CC2=C(C1)COCC2       3.20716    1.376210    1.017740   1.3010   84.78 -0.2218  0.0319  0.2536  1203.6728  0.185773 -387.120430 -387.112598 -387.111654 -387.152782  30.799 -2057.224878 -2070.974855 -2082.829755 -1914.900189
41491    gdb_41492               C1CCC2=C(C1)COC2       3.18138    1.366170    1.006220   2.0704   84.61 -0.2183  0.0290  0.2472  1209.3507  0.185665 -387.122505 -387.114609 -387.113665 -387.155001  30.770 -2058.526959 -2072.236776 -2084.091676 -1916.292632
41492    gdb_41493                 C1COCC2=C1COC2       3.35609    1.380680    1.024560   1.1887   77.63 -0.2265  0.0210  0.2475  1152.8979  0.161617 -423.035423 -423.027744 -423.026800 -423.067816  29.216 -1867.548988 -1879.617241 -1890.286149 -1738.364965
41493    gdb_41494             C1CC2=CC3CC(C3)C12       3.29063    1.614300    1.376020   0.4506   88.04 -0.2187  0.0208  0.2395  1020.2231  0.186430 -349.929954 -349.923172 -349.922227 -349.960624  29.443 -2074.375327 -2088.784816 -2100.639088 -1931.251191
41494    gdb_41495             C1CC2=CC3CC(O3)C12       3.40387    1.636910    1.397100   2.0207   80.36 -0.2243  0.0078  0.2321   977.0190  0.162286 -385.849867 -385.843270 -385.842326 -385.880477  28.047 -1887.786780 -1900.534626 -1911.203534 -1757.739933
41495    gdb_41496             C1NC2=NC3CN(C3)C12       3.44269    1.777900    1.482650   1.2737   76.04 -0.2067  0.0113  0.2180   914.9507  0.152237 -398.062004 -398.055688 -398.054743 -398.092293  26.883 -1711.425376 -1723.459744 -1733.535028 -1587.194282
41496    gdb_41497             C1OC2=NC3CC(C3)C12       3.43378    1.703930    1.438430   3.7260   75.08 -0.2382  0.0123  0.2505   936.7837  0.151408 -401.913026 -401.906678 -401.905734 -401.943428  26.794 -1778.815450 -1790.830365 -1800.906277 -1655.015454
41497    gdb_41498             C1OC2=NC3CN(C3)C12       3.49976    1.779120    1.485690   2.3565   71.49 -0.2177  0.0009  0.2186   897.4437  0.139615 -417.936253 -417.930054 -417.929109 -417.966512  26.002 -1644.786430 -1656.005664 -1665.487952 -1527.274075
41498    gdb_41499               C1C2CC1C1OCC1=C2       3.36555    1.670150    1.418680   1.4871   80.33 -0.2319  0.0053  0.2372   964.5904  0.162545 -385.844151 -385.837580 -385.836636 -385.874730  27.813 -1884.199939 -1896.964100 -1907.633008 -1754.133639
41499    gdb_41500             C1OC2C3CC(O3)C=C12       3.48222    1.691740    1.439240   1.6565   72.73 -0.2338 -0.0066  0.2272   922.8204  0.138364 -421.762400 -421.756014 -421.755070 -421.792924  26.415 -1696.567218 -1707.669735 -1717.152651 -1579.581343
41500    gdb_41501               C1CC2=CC=CC=CC12       3.07834    1.578340    1.100760   0.6698   92.24 -0.2013 -0.0327  0.1686  1109.3338  0.161820 -348.763534 -348.756200 -348.755256 -348.795323  29.634 -1970.287899 -1982.573897 -1993.242805 -1841.236908
41501    gdb_41502               C1OC2C=CC=CC=C12       3.18840    1.614220    1.132810   1.4690   84.03 -0.2152 -0.0419  0.1733  1049.5574  0.137987 -384.681521 -384.674539 -384.673595 -384.712771  27.931 -1782.490770 -1793.219919 -1802.702835 -1666.216490
41502    gdb_41503                C1CC2=CC=CCCC12       2.89177    1.491680    1.038520   0.7216   93.75 -0.2030 -0.0163  0.1866  1186.9427  0.185478 -349.964236 -349.956491 -349.955546 -349.996359  31.308 -2095.887590 -2109.692788 -2121.547061 -1953.675225
41503    gdb_41504                C1CC2=CC=CCOC12       2.96680    1.594560    1.090300   0.7900   86.86 -0.2110 -0.0249  0.1861  1114.0097  0.161205 -385.881236 -385.873753 -385.872809 -385.913131  29.826 -1907.471110 -1919.662983 -1930.331891 -1778.230612
41504    gdb_41505                C1OC2CCC=CC=C12       2.96231    1.535560    1.065250   1.3696   85.45 -0.2149 -0.0258  0.1891  1126.0822  0.161664 -385.882864 -385.875421 -385.874477 -385.914656  29.599 -1908.492695 -1920.709668 -1931.378576 -1779.187563
41505    gdb_41506                C1CC2=CCC=CCC12       2.84059    1.498510    1.034090   0.1287   91.00 -0.2252  0.0238  0.2490  1191.9208  0.184874 -349.956190 -349.948268 -349.947324 -349.988677  31.592 -2090.838653 -2104.532782 -2116.387682 -1948.854701
41506    gdb_41507                C1CC2=CCN=COC12       2.98496    1.600980    1.089550   2.1371   80.10 -0.2371  0.0070  0.2441  1095.1039  0.149418 -401.936705 -401.929141 -401.928196 -401.969008  29.128 -1793.674236 -1804.926100 -1815.001384 -1671.067135
41507    gdb_41508                C1OC2=NCC=CCC12       2.89650    1.636110    1.103960   3.3820   78.64 -0.2370  0.0171  0.2541  1083.0236  0.150381 -401.948044 -401.940683 -401.939739 -401.979923  28.661 -1800.789560 -1812.168808 -1822.244720 -1677.916395
41508    gdb_41509                C1OC2CC=CCC=C12       2.91905    1.540450    1.062430   1.9029   83.12 -0.2331  0.0146  0.2477  1130.0773  0.161201 -385.876211 -385.868622 -385.867678 -385.908308  29.827 -1904.317878 -1916.443234 -1927.112142 -1775.204136
41509    gdb_41510               C1CC2=CCCC3C1C23       2.80411    1.858340    1.416870   0.4612   87.12 -0.2275  0.0145  0.2420   994.8156  0.186984 -349.947502 -349.940678 -349.939734 -349.978209  29.520 -2085.386855 -2099.769988 -2111.624888 -1942.285937
41510    gdb_41511               C1CC2=CCOC3C1C23       2.89891    1.937100    1.474990   1.1045   79.97 -0.2326 -0.0008  0.2318   936.7265  0.162816 -385.861425 -385.854834 -385.853890 -385.892005  28.007 -1895.039529 -1907.791140 -1918.460048 -1764.973857
41511    gdb_41512               C1NC2=NCCN3C1C23       2.94644    2.037110    1.528080   2.1798   75.22 -0.2167 -0.0145  0.2022   895.0206  0.152021 -398.068276 -398.061919 -398.060975 -398.098623  26.974 -1715.361112 -1727.369752 -1737.445664 -1591.166414
41512    gdb_41513               C1OC2=NCCC3C1C23       2.97837    1.967520    1.469110   3.4647   74.74 -0.2437 -0.0039  0.2398   915.9937  0.151382 -401.921061 -401.914608 -401.913664 -401.951616  26.998 -1783.857485 -1795.806511 -1805.882423 -1660.153498
41513    gdb_41514               C1OC2=NCCC3C1N23       3.11422    2.005150    1.497520   3.7983   71.18 -0.2469  0.0049  0.2518   887.4895  0.140009 -417.971888 -417.965612 -417.964668 -418.002314  25.887 -1667.147713 -1678.318629 -1687.801545 -1549.740152
41514    gdb_41515               C1OC2=NCCN3C1C23       3.01341    2.052390    1.525370   2.2239   71.57 -0.2331 -0.0116  0.2215   877.8572  0.139129 -417.951474 -417.945136 -417.944192 -417.981912  26.284 -1654.337745 -1665.469754 -1674.952670 -1536.937713
41515    gdb_41516               C1OC2C3CCC=C1C23       2.92807    1.900350    1.459230   1.2403   79.86 -0.2311 -0.0008  0.2304   942.4637  0.162891 -385.860191 -385.853590 -385.852645 -385.890795  27.979 -1894.265183 -1907.010519 -1917.678799 -1764.214571
41516    gdb_41517               C1OC2C3OCC=C1C23       3.05296    1.956720    1.495640   2.1163   72.85 -0.2233 -0.0161  0.2072   892.9323  0.138569 -421.769956 -421.763571 -421.762627 -421.800443  26.519 -1701.308676 -1712.411820 -1721.894736 -1584.299583
41517    gdb_41518                C1CC2=CCCC=CC12       2.85024    1.527530    1.069790   0.0896   90.64 -0.2266  0.0203  0.2468  1169.6089  0.185024 -349.955729 -349.947963 -349.947019 -349.987731  31.539 -2090.549371 -2104.341391 -2116.196291 -1948.261078
41518    gdb_41519                C1CC2=CCOC=NC12       3.05357    1.604860    1.117410   1.7756   79.80 -0.2341  0.0054  0.2396  1077.9220  0.149346 -401.935221 -401.927730 -401.926786 -401.967217  29.110 -1792.743012 -1804.040684 -1814.116596 -1669.943266
41519    gdb_41520                C1CN2C1=NCCN=C2       3.01204    1.659100    1.127150   2.9179   80.68 -0.2237 -0.0092  0.2146  1071.1962  0.150968 -398.135770 -398.128309 -398.127364 -398.167783  28.626 -1757.714205 -1769.030075 -1779.105359 -1634.564936
41520    gdb_41521                C1OC2=NCCC=CC12       2.93678    1.647910    1.136200   3.3783   77.99 -0.2296  0.0006  0.2303  1065.8241  0.150231 -401.945125 -401.937855 -401.936910 -401.976685  28.785 -1798.957861 -1810.394213 -1820.469497 -1675.884521
41521    gdb_41522                C1OC2C=CCCC=C12       2.94752    1.562320    1.100190   1.9415   82.35 -0.2335  0.0097  0.2432  1108.9204  0.161032 -385.872970 -385.865476 -385.864532 -385.904715  29.913 -1902.284121 -1914.469091 -1925.137999 -1772.949496
41522    gdb_41523                C1CC=C2CCC=C2C1       3.26174    1.419440    1.039090   0.1563   94.31 -0.1979 -0.0018  0.1961  1193.4596  0.186196 -350.003775 -349.996113 -349.995169 -350.035978  30.832 -2120.698668 -2134.555950 -2146.410850 -1978.536505
41523    gdb_41524                C1COC2=NCCC2=C1       3.41707    1.535980    1.106700   3.6341   81.71 -0.2289 -0.0243  0.2046  1089.1205  0.151230 -401.985440 -401.978278 -401.977333 -402.017092  28.140 -1824.255887 -1835.760009 -1845.835294 -1701.240277
41524    gdb_41525                C1CC2=CCOCC2=C1       3.45486    1.431870    1.054790   1.4767   87.02 -0.2067 -0.0096  0.1971  1140.6685  0.162039 -385.915593 -385.908125 -385.907181 -385.947731  29.320 -1929.030437 -1941.231722 -1951.900630 -1799.942423
41525    gdb_41526                C1CC2=CCOC2=NC1       3.38949    1.543760    1.108270   3.7714   81.63 -0.2282 -0.0242  0.2040  1085.0835  0.151216 -401.989387 -401.982354 -401.981409 -402.020708  28.032 -1826.732665 -1838.317736 -1848.393020 -1703.509350
41526    gdb_41527                 C1CC2=CCCCCC12       2.70560    1.465040    1.045030   0.2401   92.25 -0.2247  0.0288  0.2535  1225.1892  0.208932 -351.164115 -351.155991 -351.155047 -351.196470  33.005 -2220.970842 -2236.315319 -2249.356211 -2065.533097
41527    gdb_41528                 C1CC2=CCCCOC12       2.69821    1.574340    1.083350   1.2006   85.65 -0.2250  0.0208  0.2457  1157.9741  0.184752 -387.081623 -387.073667 -387.072723 -387.114197  31.536 -2032.873136 -2046.545302 -2058.400202 -1890.687755
41528    gdb_41529                 C1CC2=CCCOCC12       2.82385    1.508290    1.075140   1.3193   85.26 -0.2336  0.0211  0.2548  1160.4633  0.184986 -387.079495 -387.071613 -387.070668 -387.111706  31.454 -2031.537797 -2045.256399 -2057.110671 -1889.124630
41529    gdb_41530                 C1CC2=CCOCCC12       2.89085    1.492920    1.077930   1.2262   85.48 -0.2293  0.0235  0.2528  1161.2743  0.184836 -387.080777 -387.072915 -387.071971 -387.113001  31.399 -2032.342264 -2046.073416 -2057.928316 -1889.937254
41530    gdb_41531                 C1CC2=CCOCOC12       3.00214    1.588470    1.135620   0.8243   78.68 -0.2357  0.0146  0.2504  1087.3354  0.161004 -423.008054 -423.000540 -422.999595 -423.039864  29.749 -1850.374694 -1862.546486 -1873.214766 -1720.824833
41531    gdb_41532                 C1NC2=NCCCOC12       2.80526    1.667350    1.139350   1.4008   77.87 -0.2209  0.0300  0.2509  1080.0375  0.162542 -419.192666 -419.185116 -419.184172 -419.224537  29.792 -1805.345276 -1817.493850 -1828.162758 -1675.473503
41532    gdb_41533                 C1OC2=NCCCCC12       2.70657    1.600060    1.103970   3.6110   79.80 -0.2396  0.0305  0.2701  1123.6534  0.174384 -403.154040 -403.146271 -403.145327 -403.186621  30.165 -1929.711284 -1942.611614 -1953.873518 -1793.907669
41533    gdb_41534                 C1OC2=NCCCNC12       2.75103    1.649720    1.123710   3.8197   76.67 -0.2274  0.0228  0.2502  1089.1551  0.162812 -419.191102 -419.183453 -419.182509 -419.223333  29.752 -1804.363851 -1816.450302 -1827.119210 -1674.717982
41534    gdb_41535                 C1OC2=NCCCOC12       2.77073    1.697780    1.145450   2.6466   73.08 -0.2470  0.0178  0.2648  1058.3893  0.149929 -439.069505 -439.061945 -439.061001 -439.101888  28.805 -1740.331578 -1751.585324 -1761.661236 -1617.518654
41535    gdb_41536                 C1OC2=NCCOCC12       2.83885    1.654520    1.139880   3.4363   73.29 -0.2410  0.0225  0.2635  1060.8646  0.150332 -439.068529 -439.061083 -439.060139 -439.100602  28.581 -1739.719129 -1751.044412 -1761.120324 -1616.711678
41536    gdb_41537                 C1OC2CCCCC=C12       2.76069    1.504280    1.066250   1.8857   84.39 -0.2307  0.0194  0.2501  1167.8273  0.185200 -387.083386 -387.075525 -387.074580 -387.115578  31.297 -2033.979435 -2047.711214 -2059.565487 -1891.554344
41537    gdb_41538                 C1OC2CCOCC=C12       2.89791    1.555050    1.107680   1.8835   77.56 -0.2325  0.0115  0.2439  1100.2933  0.160980 -422.998793 -422.991050 -422.990106 -423.031512  29.726 -1844.563333 -1856.591426 -1867.260334 -1715.583878
41538    gdb_41539                 C1OC2COCCC=C12       2.85918    1.567300    1.104520   2.0262   77.76 -0.2338  0.0122  0.2460  1103.3067  0.160963 -422.996035 -422.988315 -422.987371 -423.028386  29.810 -1842.832663 -1854.875188 -1865.544096 -1713.622285
41539    gdb_41540              C1CC2C1C1C3CC1C23       3.92738    1.529130    1.435380   0.1790   85.15 -0.2727  0.0948  0.3675   998.1675  0.186623 -349.907661 -349.901214 -349.900270 -349.938212  28.014 -2060.386268 -2075.005973 -2086.860873 -1917.187460
41540    gdb_41541              C1CC2C1C1C3OC1C23       4.02523    1.526570    1.425870   2.1873   76.97 -0.2260  0.0769  0.3028   962.2572  0.162022 -385.816952 -385.810592 -385.809648 -385.847586  27.003 -1867.132322 -1880.028887 -1890.697795 -1737.100534
41541    gdb_41542              C1CN2C1C1C3OC1C23       4.18943    1.569210    1.462740   2.0619   73.59 -0.2133  0.0693  0.2826   928.1416  0.150374 -401.853756 -401.847563 -401.846619 -401.884189  26.125 -1741.622992 -1753.735170 -1763.811082 -1617.842449
41542    gdb_41543              C1OC2C1C1C3CC1C23       4.10608    1.560090    1.469640   1.7577   77.80 -0.2419  0.0822  0.3241   947.0005  0.163014 -385.829789 -385.823662 -385.822718 -385.860083  26.196 -1875.187655 -1888.230429 -1898.899337 -1744.942514
41543    gdb_41544              C1OC2C1C1C3CN1C23       4.21083    1.588820    1.496900   1.3586   74.04 -0.2323  0.0646  0.2969   918.9881  0.151298 -401.856470 -401.850426 -401.849482 -401.886721  25.487 -1743.326051 -1755.531729 -1765.607641 -1619.431302
41544    gdb_41545              C1OC2C1C1C3OC1C23       4.21443    1.558370    1.460660   2.1509   69.77 -0.2309  0.0706  0.3015   910.9685  0.138367 -421.738061 -421.732029 -421.731085 -421.768392  25.189 -1681.294276 -1692.618931 -1702.101847 -1564.187292
41545    gdb_41546              C1OC2C1N1C3CC1C23       4.17832    1.619270    1.519380   1.2784   74.25 -0.2365  0.0731  0.3095   910.2903  0.150918 -401.861327 -401.855298 -401.854353 -401.891504  25.645 -1746.373862 -1758.588952 -1768.664237 -1622.432677
41546    gdb_41547              C1CC2C1C1C3CC2C13       3.11889    1.776480    1.605600   0.3156   83.55 -0.2469  0.0832  0.3300   944.2264  0.187020 -349.919418 -349.913012 -349.912068 -349.949734  28.369 -2067.763892 -2082.409324 -2094.264224 -1924.417618
41547    gdb_41548              C1CC2C1C1C3OC2C13       3.25351    1.858770    1.683240   1.6325   76.36 -0.2245  0.0783  0.3028   886.7883  0.162493 -385.840364 -385.834105 -385.833160 -385.870683  27.030 -1881.823562 -1894.783506 -1905.451786 -1751.594110
41548    gdb_41549            C1CN2C3C4OC(C34)C12       3.35200    1.926540    1.744030   0.9267   73.25 -0.1959  0.0732  0.2692   851.0777  0.150848 -401.877685 -401.871608 -401.870664 -401.907825  26.022 -1756.638654 -1768.823624 -1778.899536 -1632.674252
41549    gdb_41550              C1OC2C1C1C3CC2C13       3.20540    1.845650    1.645160   1.8786   76.25 -0.2383  0.0763  0.3146   892.5182  0.163166 -385.843119 -385.836927 -385.835983 -385.873400  26.660 -1883.552350 -1896.554336 -1907.223244 -1753.299052
41550    gdb_41551              C1OC2C1C1C3CC2N13       3.27343    1.869730    1.662080   1.3159   72.31 -0.2368  0.0613  0.2981   869.5465  0.151625 -401.886842 -401.880727 -401.879783 -401.917130  25.796 -1762.384754 -1774.545879 -1784.621791 -1638.513223
41551    gdb_41552              C1OC2C1C1C3OC2C13       3.38718    1.893270    1.711730   3.1041   69.07 -0.2314  0.0599  0.2913   841.7196  0.138735 -421.758135 -421.752187 -421.751242 -421.788222  25.241 -1693.890892 -1705.268258 -1714.750546 -1576.630795
41552    gdb_41553            C1OC2C3C4C(CN34)C12       3.71863    1.725630    1.494710   2.3028   72.76 -0.2286  0.0709  0.2995   905.1679  0.151233 -401.883327 -401.877116 -401.876172 -401.913745  25.931 -1760.179060 -1772.279944 -1782.355856 -1636.389105
41553    gdb_41554            C1OC2C3C4CC(C12)N34       3.30448    1.855600    1.689850   1.1632   72.54 -0.2388  0.0654  0.3042   866.6524  0.151586 -401.886645 -401.880561 -401.879617 -401.916841  25.796 -1762.261135 -1774.441712 -1784.517624 -1638.331873
41554    gdb_41555            C1OC2C3C4CC(C34)C12       3.23024    1.834660    1.668580   1.9210   76.51 -0.2391  0.0824  0.3215   890.2570  0.163150 -385.842925 -385.836758 -385.835813 -385.873144  26.646 -1883.430613 -1896.448287 -1907.116568 -1753.138409
41555    gdb_41556            C1OC2C3C4CN(C34)C12       3.33375    1.897400    1.718420   1.1187   73.21 -0.2241  0.0771  0.3013   855.8397  0.151349 -401.872651 -401.866654 -401.865709 -401.902697  25.814 -1753.479774 -1765.714945 -1775.790229 -1629.456385
41556    gdb_41557            C1OC2C3C4OC(C34)C12       3.34164    1.914940    1.714970   2.7603   69.28 -0.2287  0.0706  0.2992   841.2693  0.138704 -421.760382 -421.754413 -421.753469 -421.790518  25.245 -1695.300905 -1706.665093 -1716.148009 -1578.071556
41557    gdb_41558              C1OC2C3CC4C3N4C12       3.23551    1.918640    1.714540   0.9494   72.75 -0.2398  0.0676  0.3074   856.2692  0.151254 -401.880477 -401.874444 -401.873500 -401.910608  25.803 -1758.390660 -1770.603240 -1780.679152 -1634.420609
41558    gdb_41559               C1CC2C1C1CC2C=C1       2.85261    1.810910    1.754530   0.1689   84.33 -0.2332  0.0199  0.2532   927.6395  0.187180 -349.949639 -349.943153 -349.942209 -349.980027  28.660 -2086.727841 -2101.323073 -2113.177973 -1943.426748
41559    gdb_41560               C1CC2C1C1OC2C=C1       2.95039    1.830470    1.790990   1.5508   76.51 -0.2427  0.0083  0.2510   886.0016  0.162984 -385.869391 -385.863079 -385.862135 -385.899726  27.326 -1900.038266 -1912.964952 -1923.633860 -1769.818853
41560    gdb_41561               C1OC2C1C1CC2C=C1       2.93698    1.869520    1.824160   1.6811   77.12 -0.2360  0.0170  0.2530   874.8243  0.163416 -385.873063 -385.866868 -385.865924 -385.903237  26.888 -1902.342479 -1915.342583 -1926.011491 -1772.022038
41561    gdb_41562               C1OC2C1C1OC2C=C1       3.03963    1.890090    1.862230   1.2378   69.38 -0.2446  0.0044  0.2490   833.8420  0.139254 -421.791415 -421.785415 -421.784471 -421.821512  25.514 -1714.774392 -1726.119127 -1735.602043 -1597.520570
41562    gdb_41563               C1CC2C1C1CC=CC21       2.84582    1.692740    1.567970   0.1627   85.36 -0.2318  0.0257  0.2575   980.3364  0.186079 -349.938096 -349.931152 -349.930208 -349.969200  29.374 -2079.484505 -2093.792338 -2105.647238 -1936.632709
41563    gdb_41564               C1CC2C1C1OC=NC21       2.97873    1.812830    1.673830   1.5495   73.11 -0.2425  0.0176  0.2601   892.1225  0.151178 -401.932135 -401.925614 -401.924670 -401.963156  26.582 -1790.806520 -1802.712875 -1812.788787 -1667.394952
41564    gdb_41565               C1OC2C1C1C=CCC21       2.91459    1.764550    1.623660   1.5301   78.48 -0.2331  0.0233  0.2564   925.9850  0.162376 -385.862739 -385.856054 -385.855110 -385.893758  27.580 -1895.864076 -1908.556701 -1919.225609 -1766.073880
41565    gdb_41566               C1OC2C1C1CC=CC21       2.93762    1.745360    1.609390   1.7325   78.12 -0.2296  0.0255  0.2550   929.4609  0.162326 -385.860929 -385.854253 -385.853309 -385.891891  27.591 -1894.728285 -1907.426557 -1918.095465 -1764.902320
41566    gdb_41567               C1OC2C1C1N=COC21       3.09648    1.882620    1.746140   1.9625   66.38 -0.2402  0.0144  0.2545   837.9142  0.127360 -437.851670 -437.845470 -437.844526 -437.882313  24.776 -1603.980775 -1614.310828 -1623.200748 -1493.446947
41567    gdb_41568               C1OC2C1C1OC=NC21       3.09378    1.873390    1.730430   2.8494   66.31 -0.2425  0.0151  0.2577   841.5036  0.127160 -437.851177 -437.844910 -437.843965 -437.882032  24.871 -1603.671413 -1613.959423 -1622.848716 -1493.270617
41568    gdb_41569               C1OC2C1N1C=NCC21       3.15895    1.792750    1.650950   2.6272   71.00 -0.2241  0.0094  0.2335   876.4605  0.139443 -417.962160 -417.955704 -417.954760 -417.993102  25.661 -1661.043306 -1672.101269 -1681.584185 -1543.959539
41569    gdb_41570               C1OC2C1N1CC=CC21       3.05704    1.793850    1.645210   0.8308   75.03 -0.2117  0.0179  0.2296   897.0812  0.150465 -401.897877 -401.891336 -401.890392 -401.928718  26.760 -1769.309316 -1781.203122 -1791.279034 -1645.784797
41570    gdb_41571                C1CC2C1C1CCC2C1       2.69223    1.710300    1.646940   0.1367   86.60 -0.2697  0.0762  0.3458   994.6838  0.211300 -351.164052 -351.157160 -351.156216 -351.195188  30.042 -2220.931309 -2237.048877 -2250.089769 -2064.728631
41571    gdb_41572                C1CC2C1C1CCC2O1       2.79191    1.729020    1.675880   1.4225   79.00 -0.2488  0.0735  0.3223   952.4919  0.187266 -387.089588 -387.082836 -387.081892 -387.120938  28.651 -2037.871246 -2052.298932 -2064.153832 -1894.917793
41572    gdb_41573                C1CC2C1C1COC2C1       2.81281    1.776150    1.713830   1.5640   79.80 -0.2368  0.0778  0.3146   937.8566  0.187174 -387.087640 -387.081032 -387.080088 -387.118364  28.522 -2036.648858 -2051.166906 -2063.021806 -1893.302585
41573    gdb_41574                C1CC2C1C1COC2O1       2.91953    1.798970    1.745090   1.7317   72.09 -0.2519  0.0758  0.3277   896.1478  0.163416 -423.016459 -423.010083 -423.009138 -423.047109  26.928 -1855.648907 -1868.534804 -1879.203085 -1725.371136
41574    gdb_41575                C1OC2C1C1CC2CO1       2.88820    1.842410    1.793640   2.1310   72.59 -0.2435  0.0802  0.3237   881.4117  0.163534 -423.012612 -423.006322 -423.005378 -423.043020  26.732 -1853.234880 -1866.174743 -1876.843651 -1722.805252
41575    gdb_41576                C1OC2C1C1CCC2C1       2.76119    1.779720    1.725910   1.7335   79.44 -0.2422  0.0801  0.3223   935.6292  0.187654 -387.090037 -387.083469 -387.082525 -387.120749  28.244 -2038.152997 -2052.696146 -2064.551046 -1894.799194
41576    gdb_41577                C1OC2C1C1CCC2O1       2.86456    1.801350    1.756300   1.2146   71.96 -0.2467  0.0745  0.3211   893.9479  0.163679 -423.014105 -423.007732 -423.006788 -423.044773  26.802 -1854.171751 -1867.059531 -1877.728439 -1723.905275
41577    gdb_41578                C1OC2C1C1COC2C1       2.90512    1.813060    1.760690   3.0591   72.74 -0.2356  0.0776  0.3131   890.8077  0.163247 -423.006365 -422.999973 -422.999029 -423.037099  26.767 -1849.314831 -1862.190688 -1872.859596 -1719.089771
41578    gdb_41579                C1OC2C1C1COC2O1       3.01844    1.838860    1.792690   2.5398   65.11 -0.2488  0.0686  0.3175   849.2598  0.139396 -458.934006 -458.927840 -458.926896 -458.964675  25.201 -1667.575675 -1678.815616 -1688.298532 -1550.424764
41579    gdb_41580                C1OC2C1C1OCC2O1       2.99887    1.869060    1.830730   1.0209   65.00 -0.2544  0.0674  0.3218   839.4681  0.139654 -458.939818 -458.933760 -458.932816 -458.970139  25.157 -1671.222757 -1682.530469 -1692.013385 -1553.853474
41580    gdb_41581               C1CC2C1C1CCC=C21       3.30743    1.477840    1.303380   0.3909   88.15 -0.2210  0.0189  0.2399  1069.8776  0.185319 -349.922315 -349.915039 -349.914095 -349.953924  30.043 -2069.581785 -2083.681285 -2095.536185 -1927.046881
41581    gdb_41582               C1CC2C1C1OCC=C21       3.37155    1.560740    1.395540   1.4100   80.73 -0.2269  0.0023  0.2292   994.2438  0.161434 -385.839678 -385.832685 -385.831741 -385.870999  28.349 -1881.393091 -1893.892443 -1904.561351 -1751.792402
41582    gdb_41583               C1OC2C1C1=CCCC21       3.42210    1.524800    1.342760   1.3337   81.19 -0.2268  0.0093  0.2361  1014.0110  0.161615 -385.843542 -385.836601 -385.835656 -385.874825  28.209 -1883.817786 -1896.349768 -1907.018049 -1754.193252
41583    gdb_41584               C1OC2C1C1=CCOC21       3.50467    1.584220    1.413420   2.6039   74.16 -0.2261 -0.0053  0.2208   952.3876  0.137448 -421.755570 -421.748804 -421.747860 -421.786852  26.615 -1692.281331 -1703.145395 -1712.628311 -1575.771108
41584    gdb_41585               C1OC2C1C1CCC=C21       3.42647    1.498920    1.319920   1.6882   80.80 -0.2289  0.0053  0.2342  1022.8867  0.161618 -385.840624 -385.833634 -385.832690 -385.872056  28.254 -1881.986715 -1894.487949 -1905.156857 -1752.455679
41585    gdb_41586               C1OC2C1C1OCC=C21       3.49209    1.585370    1.413670   0.7094   73.48 -0.2355 -0.0105  0.2250   947.7495  0.137675 -421.757161 -421.750430 -421.749486 -421.788362  26.594 -1693.279698 -1704.165724 -1713.648640 -1576.718646
41586    gdb_41587               C1OC2C1N1CCN=C21       3.69637    1.559050    1.343190   3.5759   73.05 -0.2219  0.0098  0.2317   970.5964  0.138998 -417.954070 -417.947358 -417.946414 -417.985277  26.295 -1655.966758 -1666.864079 -1676.346995 -1539.049281
41587    gdb_41588                C1CC2C1C1CCCC21       2.92641    1.502970    1.356450   0.1361   87.44 -0.2522  0.0729  0.3251  1085.8685  0.209877 -351.140830 -351.133446 -351.132502 -351.172705  31.030 -2206.359295 -2222.168129 -2235.209021 -2050.620346
41588    gdb_41589                C1CC2C1C1CCOC21       2.72435    1.703890    1.585640   1.4613   79.62 -0.2359  0.0715  0.3074   977.4684  0.186091 -387.066427 -387.059295 -387.058351 -387.097857  29.406 -2023.337510 -2037.526743 -2049.381643 -1880.434257
41589    gdb_41590                C1CC2C1C1COCC21       2.73251    1.709000    1.621620   1.4597   80.01 -0.2423  0.0744  0.3167   969.1125  0.186136 -387.064973 -387.057913 -387.056969 -387.096442  29.234 -2022.425111 -2036.659526 -2048.514426 -1879.546332
41590    gdb_41591                C1CC2C1C1OCOC21       2.83891    1.759050    1.635740   1.1788   72.57 -0.2452  0.0686  0.3139   924.4146  0.162097 -422.992596 -422.985605 -422.984661 -423.024141  27.805 -1840.674660 -1853.174639 -1863.843547 -1710.958509
41591    gdb_41592                C1CN2C1C1OCCC21       2.79438    1.751900    1.626900   1.0103   76.31 -0.2088  0.0765  0.2853   943.8586  0.174612 -403.101585 -403.094677 -403.093733 -403.132736  28.422 -1896.795300 -1910.235915 -1921.497819 -1760.094347
41592    gdb_41593                C1OC2C1C1CCCC21       2.99704    1.563340    1.406850   1.6728   80.45 -0.2408  0.0692  0.3100  1026.9028  0.186261 -387.066866 -387.059773 -387.058829 -387.098598  29.176 -2023.612986 -2037.826692 -2049.681592 -1880.899242
41593    gdb_41594                C1OC2C1C1CCOC21       2.83000    1.752630    1.642730   2.7465   72.75 -0.2281  0.0613  0.2894   924.4081  0.162479 -422.987217 -422.980443 -422.979499 -423.018363  27.531 -1837.299289 -1849.935438 -1860.604346 -1707.332762
41594    gdb_41595                C1OC2C1C1COCC21       2.83501    1.761440    1.668340   2.6200   73.05 -0.2403  0.0674  0.3077   917.1701  0.162461 -422.988522 -422.981769 -422.980825 -423.019593  27.450 -1838.118188 -1850.767514 -1861.436423 -1708.104598
41595    gdb_41596                C1OC2C1C1OCCC21       2.81349    1.783800    1.669210   1.3815   72.81 -0.2418  0.0673  0.3091   916.3750  0.162364 -422.991544 -422.984695 -422.983751 -423.022772  27.631 -1840.014520 -1852.603606 -1863.272514 -1710.099449
41596    gdb_41597                C1OC2C1C1OCOC21       2.96222    1.819620    1.709490   2.0881   65.80 -0.2394  0.0549  0.2943   868.5627  0.138378 -458.913100 -458.906503 -458.905559 -458.944183  25.997 -1654.456971 -1665.426456 -1674.909372 -1537.565850
41597    gdb_41598                C1OC2C1N1CCCC21       2.79945    1.761530    1.638050   0.6036   76.85 -0.2076  0.0700  0.2777   941.3593  0.174627 -403.105917 -403.098998 -403.098054 -403.137121  28.345 -1899.513669 -1912.947381 -1924.209285 -1762.845973
41598    gdb_41599               C1CC2C1C21CC=CC1       3.85383    1.265030    1.133200   0.2161   86.97 -0.2313  0.0326  0.2639  1156.4472  0.184590 -349.936285 -349.928643 -349.927699 -349.969043  30.865 -2078.348086 -2092.217917 -2104.072818 -1936.534190
41599    gdb_41600               C1CC2C1C21CN=CO1       4.14347    1.306740    1.185190   2.0444   75.40 -0.2329  0.0243  0.2572  1072.0638  0.149608 -401.926469 -401.919270 -401.918325 -401.958367  28.253 -1787.251054 -1798.731958 -1808.807243 -1664.389811
41600    gdb_41601               C1OC2C1C21CC=CC1       3.99578    1.295750    1.155590   1.5965   79.78 -0.2286  0.0274  0.2560  1100.6810  0.160676 -385.852005 -385.844702 -385.843757 -385.883904  29.233 -1889.128395 -1901.433219 -1912.101499 -1759.890406
41601    gdb_41602               C1OC2C1C21CN=CO1       4.33987    1.324850    1.193730   2.1395   68.40 -0.2303  0.0172  0.2475  1024.9540  0.125489 -437.838626 -437.831672 -437.830727 -437.870391  26.671 -1595.795548 -1605.652459 -1614.541751 -1485.965785
41602    gdb_41603               C1CC2C1C21CCC=C1       3.85884    1.253820    1.125820   0.2096   89.13 -0.2153  0.0301  0.2455  1167.1489  0.184781 -349.938350 -349.930625 -349.929681 -349.971016  30.983 -2079.643892 -2093.461640 -2105.316540 -1937.772265
41603    gdb_41604               C1CC2C1C21COC=N1       4.10470    1.304510    1.179030   1.4675   76.52 -0.2272  0.0219  0.2491  1074.0036  0.149893 -401.928870 -401.921708 -401.920764 -401.960637  28.154 -1788.757703 -1800.261825 -1810.337737 -1665.814257
41604    gdb_41605               C1CC2C1C21OCC=C1       3.98862    1.344180    1.202390   1.2803   82.85 -0.2093  0.0169  0.2262  1086.7160  0.160597 -385.860036 -385.852624 -385.851680 -385.891983  29.476 -1894.167919 -1906.404345 -1917.073253 -1764.960051
41605    gdb_41606               C1OC2C1C21CCC=C1       4.02270    1.274590    1.137940   1.4579   82.01 -0.2118  0.0210  0.2328  1116.7086  0.160791 -385.853377 -385.845982 -385.845037 -385.885389  29.381 -1889.989337 -1902.236430 -1912.904711 -1760.822257
41606    gdb_41607               C1OC2C1C21COC=N1       4.30447    1.322900    1.188110   1.2169   69.53 -0.2240  0.0134  0.2374  1026.5069  0.125823 -437.842890 -437.835976 -437.835032 -437.874524  26.550 -1598.471246 -1608.353258 -1617.243178 -1488.559280
41607    gdb_41608               C1OC2C1C21OCC=C1       4.21043    1.340720    1.198190   2.6716   76.01 -0.2061  0.0086  0.2148  1049.4901  0.136362 -421.770179 -421.762995 -421.762051 -421.802037  27.942 -1701.448610 -1712.050375 -1721.533291 -1585.299832
41608    gdb_41609                C1CC2C1C21CCCC1       3.62133    1.208840    1.097860   0.1315   89.00 -0.2441  0.0891  0.3332  1226.1825  0.208705 -351.143497 -351.135539 -351.134594 -351.176183  32.399 -2208.032861 -2223.481505 -2236.521770 -2052.802822
41609    gdb_41610                C1CC2C1C21CCCO1       3.78571    1.250640    1.139680   1.2283   82.10 -0.2227  0.0848  0.3075  1164.5539  0.184560 -387.064165 -387.056376 -387.055432 -387.096959  30.989 -2021.918084 -2035.695044 -2047.549944 -1879.870754
41610    gdb_41611                C1CC2C1C21CCOC1       3.82452    1.207430    1.103040   1.5302   81.75 -0.2471  0.0862  0.3332  1179.3778  0.184833 -387.061258 -387.053502 -387.052558 -387.093915  30.723 -2020.093916 -2033.891583 -2045.746483 -1877.960617
41611    gdb_41612                C1CC2C1C21COCO1       3.92086    1.269160    1.161670   1.5427   74.61 -0.2404  0.0806  0.3210  1109.7231  0.160674 -422.985114 -422.977511 -422.976567 -423.017837  29.294 -1835.979637 -1848.095581 -1858.764489 -1707.002693
41612    gdb_41613                C1CN2C1C21CCOC1       3.91618    1.241660    1.130280   2.6545   78.17 -0.2312  0.0787  0.3098  1141.1432  0.173230 -403.101358 -403.093791 -403.092847 -403.133656  29.891 -1896.652855 -1909.679942 -1920.941846 -1760.671655
41613    gdb_41614                C1OC2C1C21CCCC1       3.76572    1.234980    1.107050   1.6313   81.84 -0.2264  0.0793  0.3057  1174.1646  0.184635 -387.059165 -387.051396 -387.050452 -387.092173  30.811 -2018.780539 -2032.570049 -2044.424950 -1876.867496
41614    gdb_41615                C1OC2C1C21CCCO1       3.92712    1.281060    1.153110   1.3970   75.03 -0.2105  0.0768  0.2873  1111.4285  0.160375 -422.978324 -422.970705 -422.969760 -423.010944  29.516 -1831.718851 -1843.824755 -1854.493035 -1702.677273
41615    gdb_41616                C1OC2C1C21CCOC1       3.94475    1.235600    1.125090   1.9618   74.71 -0.2352  0.0747  0.3099  1124.0912  0.160821 -422.976247 -422.968711 -422.967767 -423.008776  29.115 -1830.415515 -1842.573502 -1853.242410 -1701.316834
41616    gdb_41617                C1OC2C1C21COCO1       4.14912    1.278650    1.156590   1.8865   67.61 -0.2257  0.0668  0.2925  1068.6305  0.136520 -458.897819 -458.890453 -458.889508 -458.930568  27.758 -1644.868006 -1655.354937 -1664.837225 -1529.022315
41617    gdb_41618               C1CC2=CC3COC3C12       3.37722    1.592670    1.338030   1.1530   81.52 -0.2277  0.0155  0.2432  1003.6647  0.162051 -385.851806 -385.844960 -385.844016 -385.882913  28.045 -1889.003520 -1901.595116 -1912.264024 -1759.268545
41618    gdb_41619               C1CC2=CC3OCC3C12       3.46195    1.516760    1.287500   2.1303   80.73 -0.2339  0.0121  0.2460  1024.5157  0.162010 -385.850032 -385.843132 -385.842188 -385.881298  28.165 -1887.890319 -1900.448030 -1911.116938 -1758.255118
41619    gdb_41620               C1CC2C1C=C1CCC21       3.37609    1.490880    1.264770   0.4332   88.54 -0.2207  0.0235  0.2442  1074.6877  0.185550 -349.928313 -349.921120 -349.920176 -349.959737  29.988 -2073.345584 -2087.497167 -2099.352067 -1930.694591
41620    gdb_41621               C1CC2C1C=C1COC21       3.40642    1.564760    1.332870   1.3798   80.78 -0.2352  0.0054  0.2405  1006.1798  0.161880 -385.842037 -385.835130 -385.834185 -385.873235  28.222 -1882.873385 -1895.426703 -1906.094983 -1753.195513
41621    gdb_41622               C1CC2C1N=C1OCC21       3.51700    1.572380    1.343100   3.5260   75.51 -0.2455  0.0178  0.2633   982.7480  0.150608 -401.912252 -401.905554 -401.904609 -401.943271  27.291 -1778.329758 -1790.125045 -1800.200329 -1654.916936
41622    gdb_41623               C1NC2=NC3COC3C12       3.46302    1.671310    1.404750   1.3155   72.93 -0.2313  0.0176  0.2489   936.9252  0.139523 -417.960270 -417.953742 -417.952797 -417.991118  26.341 -1659.857314 -1670.870097 -1680.352385 -1542.714561
41623    gdb_41624               C1OC2C1C=C1COC21       3.47259    1.623970    1.369950   2.8319   73.96 -0.2391 -0.0027  0.2364   956.0923  0.137907 -421.757890 -421.751206 -421.750262 -421.789015  26.469 -1693.737152 -1704.652671 -1714.135587 -1577.128410
41624    gdb_41625               C1OC2C1N=C1OCC21       3.52038    1.672940    1.411180   2.7825   68.58 -0.2523  0.0082  0.2605   918.7094  0.126878 -437.833620 -437.827223 -437.826279 -437.864415  25.446 -1592.654238 -1602.860671 -1611.750591 -1482.215791
41625    gdb_41626               C1OC2C=C3COC3C12       3.50917    1.590500    1.358620   1.4908   73.12 -0.2468 -0.0053  0.2415   956.5787  0.138208 -421.762437 -421.755800 -421.754856 -421.793484  26.485 -1696.590436 -1707.535448 -1717.018364 -1579.932748
41626    gdb_41627                C1CC2C1CC1CCC21       2.59264    1.709570    1.412230   0.2181   86.91 -0.2726  0.0698  0.3425  1052.1163  0.209770 -351.145163 -351.137711 -351.136767 -351.177168  31.086 -2209.078291 -2224.844455 -2237.885347 -2053.420919
41627    gdb_41628                C1CC2C1CC1COC21       2.69676    1.795600    1.475940   1.6877   80.11 -0.2428  0.0685  0.3113   989.0769  0.186131 -387.072956 -387.065805 -387.064860 -387.104535  29.280 -2027.434516 -2041.611827 -2053.466099 -1884.624763
41628    gdb_41629                C1CC2C1CC1OCC21       2.65811    1.788660    1.489810   1.6855   80.09 -0.2427  0.0701  0.3128   987.3612  0.186348 -387.072219 -387.065197 -387.064253 -387.103524  29.175 -2026.972042 -2041.230301 -2053.085201 -1883.990351
41629    gdb_41630                C1CC2C1OC1CCC21       2.75234    1.732020    1.450410   1.4048   80.07 -0.2348  0.0699  0.3047  1002.4401  0.185536 -387.073515 -387.066231 -387.065287 -387.105751  29.697 -2027.785293 -2041.879145 -2053.734046 -1885.387814
41630    gdb_41631                C1CC2C1OC1COC21       2.80673    1.844230    1.528570   0.9211   73.24 -0.2453  0.0659  0.3112   937.0901  0.161939 -422.998833 -422.991919 -422.990975 -423.030273  27.877 -1844.588433 -1857.136731 -1867.805639 -1714.806394
41631    gdb_41632                C1OC2C1CC1COC21       2.79156    1.820430    1.478580   3.3302   72.78 -0.2372  0.0483  0.2855   949.9049  0.162104 -422.989162 -422.982153 -422.981209 -423.021083  27.570 -1838.519794 -1851.008478 -1861.677386 -1709.039587
41632    gdb_41633                C1OC2C1CC1OCC21       2.71790    1.885630    1.540050   2.2684   72.97 -0.2462  0.0626  0.3087   931.3476  0.162388 -422.997501 -422.990649 -422.989704 -423.028896  27.509 -1843.752591 -1856.339794 -1867.008075 -1713.942315
41633    gdb_41634                C1OC2C1NC1COC21       2.81180    1.865610    1.506980   3.6877   69.54 -0.2297  0.0474  0.2771   921.7331  0.150587 -439.032673 -439.025737 -439.024793 -439.064875  27.186 -1717.219167 -1728.864479 -1738.940391 -1594.292664
41634    gdb_41635                C1OC2C1OC1COC21       2.89429    1.877260    1.534350   2.0996   66.16 -0.2490  0.0401  0.2892   897.6688  0.137810 -458.913339 -458.906550 -458.905606 -458.945246  26.174 -1654.606946 -1665.455949 -1674.938865 -1538.232892
41635    gdb_41636                C1OC2CC3OCC3C12       2.80911    1.774070    1.484240   2.9747   73.33 -0.2380  0.0639  0.3019   953.3783  0.162037 -422.993761 -422.986732 -422.985788 -423.026317  27.580 -1841.405708 -1853.881842 -1864.550750 -1712.323969
41636    gdb_41637           C1CC2C3C4C(N24)C3=C1       3.53794    1.928820    1.602720   1.2393   80.30 -0.2181 -0.0126  0.2055   870.6328  0.150536 -364.712696 -364.706548 -364.705604 -364.742679  26.828 -1789.782425 -1801.923469 -1811.999381 -1665.975527
41637    gdb_41638           C1CC2C3C4C2C(=N1)N34       3.61721    1.985570    1.655320   3.8138   74.70 -0.2255 -0.0164  0.2090   838.4380  0.139216 -380.775644 -380.769764 -380.768820 -380.805438  25.539 -1680.678690 -1692.098726 -1701.581642 -1563.130567
41638    gdb_41639           C1CC2C3C4C3C(=C1)C24       3.47315    1.892680    1.565410   0.8814   83.84 -0.2071  0.0036  0.2107   899.0074  0.162304 -348.674759 -348.668544 -348.667600 -348.704770  27.580 -1914.580787 -1927.568969 -1938.237877 -1784.414085
41639    gdb_41640             C1CC2C3C4N3C2C4=C1       3.53980    1.912130    1.570810   2.1566   79.47 -0.2137 -0.0115  0.2021   878.0829  0.150918 -364.721605 -364.715517 -364.714573 -364.751581  26.502 -1795.372902 -1807.551597 -1817.627509 -1671.561612
41640    gdb_41641           C1CN2C3C4C3C(=C1)C24       3.54557    1.976950    1.622360   0.6918   80.28 -0.2010 -0.0071  0.1939   861.8714  0.150125 -364.702966 -364.696839 -364.695894 -364.732889  26.996 -1783.676762 -1795.830984 -1805.906269 -1659.832214
41641    gdb_41642           C1OC2C3C4C3C(=C1)C24       3.59185    1.977920    1.633280   1.1888   76.52 -0.2192 -0.0128  0.2064   842.1640  0.138286 -384.592469 -384.586504 -384.585560 -384.622305  26.074 -1726.609839 -1737.977164 -1747.460080 -1609.448261
41642    gdb_41643             C1OC2C3C4N3C2C4=C1       3.66447    1.996010    1.638150   1.2212   72.28 -0.2273 -0.0284  0.1989   822.0988  0.126743 -400.636655 -400.630802 -400.629858 -400.666466  25.059 -1605.732780 -1616.281206 -1625.171126 -1494.932888
41643    gdb_41644            C1CC2C3C4C(C1)C2N34       3.02011    1.949930    1.574420   1.9836   79.63 -0.2358  0.0754  0.3112   917.3584  0.175904 -365.976701 -365.970417 -365.969473 -366.006931  27.296 -1955.105318 -1968.938127 -1980.200031 -1818.082453
41644    gdb_41645            C1CC2C3C4C(C3O1)N24       3.14195    2.048160    1.676600   0.9818   72.75 -0.2338  0.0901  0.3239   853.0218  0.151655 -401.890108 -401.884090 -401.883146 -401.920125  25.892 -1764.434199 -1776.656192 -1786.732104 -1640.392612
41645    gdb_41646            C1CC2C3C4C(O1)C2N34       3.13484    2.026290    1.639580   1.8452   72.43 -0.2439  0.0726  0.3165   861.0770  0.152046 -401.897232 -401.891238 -401.890294 -401.927251  25.725 -1768.904573 -1781.141626 -1791.217538 -1644.864241
41646    gdb_41647            C1CC2C3C4C2C(C1)N34       3.02433    1.972630    1.609260   1.6726   80.01 -0.2309  0.0871  0.3180   909.2048  0.175461 -365.968021 -365.961708 -365.960764 -365.998254  27.488 -1949.658540 -1963.473151 -1974.735055 -1812.637558
41647    gdb_41648              C1CC2C3C4C3C2C4C1       2.97044    1.931270    1.571560   0.1153   83.77 -0.2394  0.0919  0.3313   937.7094  0.187197 -349.927434 -349.921034 -349.920090 -349.957694  28.327 -2072.794004 -2087.443201 -2099.298102 -1929.412590
41648    gdb_41649              C1CC2C3C4C3C2C4O1       3.08192    2.008480    1.637610   1.4567   76.48 -0.2369  0.0962  0.3331   880.6248  0.163458 -385.850446 -385.844342 -385.843397 -385.880493  26.720 -1888.150108 -1901.207315 -1911.875596 -1757.749973
41649    gdb_41650              C1CN2C3C4C3C2C4O1       3.15632    2.083190    1.687580   0.9852   73.09 -0.2041  0.0915  0.2957   847.0022  0.151387 -401.881912 -401.875923 -401.874979 -401.911863  26.016 -1759.291135 -1771.531326 -1781.607238 -1635.208133
41650    gdb_41651            C1OC2C3C4C(O1)C2N34       3.27048    2.104790    1.710920   0.9681   64.89 -0.2621  0.0670  0.3291   805.5786  0.128372 -437.822142 -437.816489 -437.815545 -437.851908  24.001 -1585.451689 -1596.124990 -1605.014910 -1474.367536
41651    gdb_41652              C1OC2C3C4C3C2C4O1       3.21314    2.088000    1.710080   2.0047   68.81 -0.2486  0.0983  0.3470   824.3632  0.139912 -421.777896 -421.772139 -421.771195 -421.807687  24.957 -1706.291097 -1717.788317 -1727.271233 -1588.845258
41652    gdb_41653            C1OCC2C3C4C(C13)N24       3.21247    1.999950    1.657580   2.4766   73.27 -0.2361  0.0872  0.3234   858.5653  0.151349 -401.883336 -401.877263 -401.876319 -401.913433  25.867 -1760.184708 -1772.372188 -1782.448100 -1636.193322
41653    gdb_41654              C1OCC2C3C4C1C2N34       3.20621    1.980500    1.625240   1.1351   72.93 -0.2360  0.0742  0.3103   865.1695  0.151814 -401.892478 -401.886441 -401.885497 -401.922565  25.687 -1765.921395 -1778.131465 -1788.207377 -1641.923734
41654    gdb_41655              C1OCC2C3C4C3C2C14       3.15099    1.960210    1.621050   1.3878   76.98 -0.2418  0.0942  0.3360   885.7648  0.163145 -385.843907 -385.837753 -385.836809 -385.874025  26.706 -1884.046827 -1897.072659 -1907.741567 -1753.691245
41655    gdb_41656              C1OCC2C3C4C3N2C14       3.24993    1.995320    1.653430   1.2107   73.43 -0.2263  0.0910  0.3173   858.9885  0.151317 -401.876093 -401.870035 -401.869091 -401.906153  25.961 -1755.639660 -1767.836553 -1777.912465 -1631.625056
41656    gdb_41657              C1CC2C3C4C1C2CN34       3.29514    1.869190    1.832170   1.7584   79.17 -0.2348  0.0890  0.3238   871.9667  0.177128 -366.023912 -366.018027 -366.017083 -366.053762  26.176 -1984.730646 -1998.813830 -2010.075734 -1847.469327
41657    gdb_41658              C1CC2C3C4CC2C1C34       3.21295    1.833400    1.817160   0.0251   83.08 -0.2552  0.0924  0.3476   897.5312  0.188726 -349.984204 -349.978193 -349.977249 -350.014108  27.131 -2108.417690 -2123.310988 -2135.165888 -1964.812883
41658    gdb_41659              C1CC2C3C4OC2C1C34       3.30747    1.881630    1.843470   1.5118   75.13 -0.2283  0.0912  0.3195   853.8473  0.164737 -385.901673 -385.895908 -385.894963 -385.931468  25.632 -1920.295512 -1933.565445 -1944.233725 -1789.737244
41659    gdb_41660            C1CC2C3CC4C(C13)N24       3.28897    1.879640    1.858350   1.6041   79.55 -0.2327  0.0916  0.3243   869.3972  0.176996 -366.027044 -366.021150 -366.020206 -366.056876  26.273 -1986.696004 -2000.773541 -2012.035445 -1849.423390
41660    gdb_41661              C1OC2C3C4C1C2CN34       3.43006    1.899590    1.888050   1.4388   71.89 -0.2329  0.0918  0.3247   824.6116  0.152991 -401.940559 -401.934932 -401.933988 -401.970221  24.689 -1796.092655 -1808.560004 -1818.635916 -1671.828303
41661    gdb_41662              C1OC2C3C4CC2C1C34       3.34276    1.873320    1.864220   1.6472   75.81 -0.2301  0.0938  0.3239   849.5127  0.164727 -385.902878 -385.897143 -385.896199 -385.932581  25.583 -1921.051660 -1934.340418 -1945.009326 -1790.435662
41662    gdb_41663              C1OC2C3C4CC2C1N34       3.42160    1.925140    1.900350   1.9384   72.29 -0.2406  0.0935  0.3341   822.1890  0.152933 -401.944215 -401.938591 -401.937647 -401.973852  24.746 -1798.386828 -1810.856060 -1820.931972 -1674.106788
41663    gdb_41664              C1OC2C3C4OC2C1C34       3.44204    1.914450    1.901300   1.3529   68.01 -0.2228  0.0918  0.3146   806.1901  0.140560 -421.818617 -421.813115 -421.812171 -421.848216  24.141 -1731.843891 -1743.501126 -1752.984042 -1614.277570
41664    gdb_41665            C1CC2C3C=CC(=C1)C23       3.00610    1.940990    1.468720   0.6903   86.59 -0.1954 -0.0109  0.1845   934.6163  0.162856 -348.729913 -348.723410 -348.722466 -348.760279  28.177 -1949.190419 -1961.997877 -1972.666785 -1819.246482
41665    gdb_41666            C1OC2C3C=CC(=C1)C23       3.09972    2.023720    1.510140   0.8612   79.75 -0.2000 -0.0222  0.1778   883.7323  0.138497 -384.642173 -384.635884 -384.634939 -384.672419  26.769 -1757.799546 -1768.963559 -1778.445847 -1640.895247
41666    gdb_41667             C1CC2C3C=CC(C1)C23       2.65628    1.920260    1.519730   0.2616   85.01 -0.2221  0.0209  0.2429   968.2535  0.187341 -349.966228 -349.959408 -349.958464 -349.997034  29.302 -2097.137588 -2111.523232 -2123.378132 -1954.098794
41667    gdb_41668             C1CC2C3C=CC(O1)C23       2.73975    2.002060    1.576890   1.5642   78.01 -0.2300  0.0086  0.2386   912.2292  0.163151 -385.884215 -385.877623 -385.876679 -385.914838  27.889 -1909.340460 -1922.091442 -1932.760350 -1779.301770
41668    gdb_41669             C1CC2C=CC3C(O1)C23       2.74327    2.024650    1.596800   1.3579   78.18 -0.2239  0.0213  0.2452   909.1913  0.163238 -385.883994 -385.877430 -385.876486 -385.914649  27.684 -1909.201780 -1921.970333 -1932.639241 -1779.183170
41669    gdb_41670             C1CN2C3C=CC(O1)C23       2.80678    2.065630    1.622300   0.9630   74.57 -0.2273 -0.0071  0.2202   878.8634  0.151211 -401.918040 -401.911595 -401.910651 -401.948518  27.038 -1781.961780 -1793.915827 -1803.991739 -1658.209475
41670    gdb_41671             C1CN2C=NC3C(O1)C23       3.00012    2.092750    1.683550   3.2333   70.41 -0.2155  0.0134  0.2289   844.0958  0.140318 -417.981902 -417.975717 -417.974773 -418.012219  25.610 -1673.431589 -1684.659607 -1694.142523 -1555.955629
41671    gdb_41672             C1OC2C3C=CC(O1)C23       2.83625    2.116730    1.646380   1.6623   70.87 -0.2361  0.0069  0.2431   855.5783  0.139257 -421.807618 -421.801345 -421.800401 -421.838024  26.143 -1724.941920 -1736.115345 -1745.598261 -1607.881998
41672    gdb_41673               C1OCC2C=CC3C1C23       2.79632    1.952290    1.559470   1.2768   78.10 -0.2298  0.0134  0.2432   915.2769  0.163329 -385.882584 -385.876015 -385.875071 -385.913236  27.684 -1908.316992 -1921.082408 -1931.751316 -1778.296500
41673    gdb_41674               C1OCC2C=CC3C1N23       2.90112    1.971080    1.598890   1.8673   74.82 -0.2219  0.0023  0.2243   887.6316  0.151378 -401.921144 -401.914628 -401.913684 -401.951862  26.890 -1783.909568 -1795.819061 -1805.894973 -1660.307865
41674    gdb_41675               C1OCC2N=CN3C1C23       2.87595    2.066240    1.626810   1.0750   70.14 -0.2479 -0.0083  0.2396   856.9790  0.140234 -417.982542 -417.976278 -417.975334 -418.012979  25.719 -1673.833194 -1685.011640 -1694.494556 -1556.432536
41675    gdb_41676               C1CC2C3C=CC2C3C1       3.53389    1.559650    1.415570   0.3982   85.53 -0.2174  0.0205  0.2379  1007.4202  0.186962 -349.940804 -349.934140 -349.933196 -349.971328  29.070 -2081.183799 -2095.667334 -2107.522234 -1937.968048
41676    gdb_41677               C1CC2C3C=CC2C3O1       3.66552    1.615550    1.471450   1.2113   78.79 -0.2222  0.0159  0.2380   949.4887  0.162993 -385.862659 -385.856251 -385.855307 -385.892995  27.585 -1895.813876 -1908.680320 -1919.349228 -1765.595090
41677    gdb_41678               C1CN2C3C=CC2C3O1       3.75821    1.665490    1.510270   0.3221   75.42 -0.2065  0.0079  0.2144   917.2795  0.150788 -401.888480 -401.882160 -401.881216 -401.918741  27.020 -1763.412614 -1775.445099 -1785.521011 -1639.524140
41678    gdb_41679               C1OC2C3C=CC2C3O1       3.83922    1.667040    1.533360   1.2294   71.43 -0.2307  0.0080  0.2387   892.1965  0.139112 -421.788083 -421.781976 -421.781032 -421.818172  26.010 -1712.683532 -1723.961123 -1733.444039 -1595.424690
41679    gdb_41680               C1OCC2C3C=CC2C13       3.76055    1.569460    1.445270   1.1138   78.61 -0.2250  0.0130  0.2380   956.7565  0.162793 -385.858586 -385.852122 -385.851178 -385.889060  27.469 -1893.258031 -1906.089335 -1916.758243 -1763.125842
41680    gdb_41681               C1CC23CC=CC2C3O1       3.80618    1.465630    1.240340   1.4511   79.63 -0.2122  0.0202  0.2323  1038.4895  0.162109 -385.890194 -385.883270 -385.882326 -385.921185  28.594 -1913.092336 -1925.634986 -1936.303894 -1783.284569
41681    gdb_41682               C1CC23OC=NC2C3O1       4.02726    1.552300    1.294920   2.1449   67.27 -0.2235  0.0100  0.2335   953.0310  0.126858 -437.872740 -437.866215 -437.865271 -437.903565  25.936 -1617.202390 -1627.328502 -1636.218422 -1506.782768
41682    gdb_41683               C1CC2C3C=CCC23C1       3.65163    1.434840    1.224650   0.3533   86.78 -0.2210  0.0261  0.2471  1088.1194  0.186290 -349.974918 -349.967811 -349.966867 -350.005957  30.033 -2102.590641 -2116.796190 -2128.651090 -1959.698057
41683    gdb_41684               C1CC2C3C=CCC23O1       3.77795    1.498480    1.265040   1.1317   79.61 -0.2175  0.0200  0.2375  1029.7169  0.162101 -385.890890 -385.884007 -385.883063 -385.921806  28.619 -1913.529082 -1926.097460 -1936.766368 -1783.674252
41684    gdb_41685               C1CC2C3N=COC23C1       3.84798    1.522500    1.283190   1.9667   74.39 -0.2357  0.0185  0.2542   999.5391  0.151311 -401.962188 -401.955559 -401.954615 -401.992933  27.247 -1809.665047 -1821.503632 -1831.579544 -1686.080287
41685    gdb_41686               C1OC2C3C=CCC23O1       3.95535    1.530870    1.282400   0.9651   72.32 -0.2245  0.0120  0.2365   980.2059  0.137903 -421.808397 -421.801706 -421.800762 -421.839241  27.147 -1725.430749 -1736.341876 -1745.824792 -1608.645677
41686    gdb_41687               C1OCC23CC=CC2C13       3.85277    1.447880    1.238900   1.4861   79.66 -0.2296  0.0184  0.2480  1038.4854  0.162346 -385.892775 -385.885906 -385.884961 -385.923711  28.333 -1914.711937 -1927.289099 -1937.957380 -1784.869657
41687    gdb_41688               C1OCC23CN=CN2C13       4.07459    1.494100    1.271690   1.6933   72.12 -0.2410 -0.0031  0.2379   982.8215  0.138965 -417.989124 -417.982452 -417.981507 -418.020025  26.556 -1677.963459 -1688.885880 -1698.368169 -1560.853964
41688    gdb_41689               C1OCC23OC=NC2C13       4.07535    1.533310    1.296250   1.2893   67.50 -0.2467  0.0085  0.2553   952.2538  0.127183 -437.876082 -437.869651 -437.868706 -437.906773  25.633 -1619.299525 -1629.484623 -1638.373916 -1508.795817
41689    gdb_41690                C1CC2C1CC1CC2O1       2.97572    1.754770    1.473370   1.6427   80.20 -0.2341  0.0800  0.3141   981.3423  0.186392 -387.076210 -387.069273 -387.068329 -387.107309  29.188 -2029.476430 -2043.788028 -2055.642928 -1886.365473
41690    gdb_41691                C1CC2C1OC1CN2C1       3.01288    1.825600    1.516300   0.1172   77.12 -0.2080  0.0736  0.2816   944.2293  0.174462 -403.095521 -403.088823 -403.087879 -403.126266  28.539 -1892.990085 -1906.562477 -1917.824381 -1756.034363
41691    gdb_41692              C1CC2C3CC(C3)CC12       2.86093    1.684020    1.418320   0.1100   87.32 -0.2632  0.0808  0.3439  1037.0612  0.210496 -351.148044 -351.140937 -351.139993 -351.179141  30.637 -2210.886144 -2226.868799 -2239.909691 -2054.658994
41692    gdb_41693              C1CC2C3CC(C3)OC12       2.96167    1.753580    1.476770   1.3407   80.47 -0.2321  0.0789  0.3110   980.1962  0.186157 -387.068760 -387.061875 -387.060931 -387.099698  29.394 -2024.801488 -2039.145716 -2051.000616 -1881.589502
41693    gdb_41694                C1OC2C1CC1CC2O1       3.06238    1.794850    1.504000   2.9241   72.90 -0.2286  0.0776  0.3062   932.8767  0.162683 -422.998105 -422.991474 -422.990530 -423.028946  27.404 -1844.131607 -1856.857489 -1867.526397 -1713.973690
41694    gdb_41695              C1OC2C3CC(C3)CC12       2.94323    1.730160    1.453490   1.8058   80.04 -0.2391  0.0773  0.3164   985.2731  0.186654 -387.073223 -387.066314 -387.065370 -387.104336  28.936 -2027.602061 -2041.931229 -2053.786129 -1884.499888
41695    gdb_41696              C1OC2C3CC(C3)OC12       3.04620    1.804910    1.516180   1.2376   73.34 -0.2440  0.0739  0.3179   928.6626  0.162214 -422.992131 -422.985445 -422.984501 -423.023072  27.708 -1840.382868 -1853.074238 -1863.743146 -1710.287702
41696    gdb_41697              C1OC2CC3CC(C3)C12       2.95550    1.745810    1.479650   1.6260   80.40 -0.2386  0.0856  0.3241   976.5987  0.186758 -387.074334 -387.067528 -387.066584 -387.105192  28.856 -2028.299223 -2042.693025 -2054.547925 -1885.037036
41697    gdb_41698              C1OC2CC3CC(O3)C12       3.04313    1.783160    1.520630   0.6854   72.89 -0.2366  0.0819  0.3185   927.9988  0.162848 -422.998655 -422.992097 -422.991153 -423.029332  27.382 -1844.476737 -1857.248427 -1867.917335 -1714.215909
41698    gdb_41699               C1CC2C3CC1C2C=C3       3.21284    1.727870    1.724400   0.2337   84.46 -0.2270  0.0238  0.2507   925.9189  0.188315 -349.977760 -349.971529 -349.970585 -350.007803  28.019 -2104.374022 -2119.129268 -2130.984168 -1960.856438
41699    gdb_41700               C1CC2C3OC1C2C=C3       3.37507    1.776440    1.772300   1.4179   77.62 -0.2337  0.0108  0.2445   880.1374  0.163875 -385.901048 -385.894961 -385.894017 -385.931034  26.800 -1919.903319 -1932.971193 -1943.640102 -1789.464905
41700    gdb_41701               C1OC2C3CC1C2C=C3       3.32348    1.782590    1.763630   1.4839   77.51 -0.2343  0.0154  0.2497   877.2536  0.164265 -385.899177 -385.893183 -385.892239 -385.929080  26.505 -1918.729249 -1931.855482 -1942.524391 -1788.238753
41701    gdb_41702               C1OC2C3OC1C2C=C3       3.48895    1.834220    1.809640   1.6834   70.78 -0.2321  0.0021  0.2342   832.5186  0.139805 -421.820109 -421.814308 -421.813363 -421.849889  25.229 -1732.780135 -1744.249744 -1753.732033 -1615.327393
41702    gdb_41703               C1OC2CC3C=CC2C13       3.34932    1.769510    1.747770   1.4049   77.29 -0.2242  0.0142  0.2384   878.7351  0.164130 -385.897952 -385.891945 -385.891001 -385.927869  26.569 -1917.960551 -1931.078626 -1941.747534 -1787.478839
41703    gdb_41704               C1OC2OC3C=CC2C13       3.53590    1.816200    1.797560   2.3984   70.08 -0.2355 -0.0004  0.2351   833.8441  0.140015 -421.826494 -421.820714 -421.819770 -421.856276  25.129 -1736.786780 -1748.269567 -1757.752483 -1619.335293
41704    gdb_41705               C1CC23C=CCC2C3O1       3.80963    1.450180    1.234140   1.3287   79.93 -0.2094  0.0193  0.2287  1046.4117  0.162079 -385.888631 -385.881676 -385.880732 -385.919658  28.674 -1912.111539 -1924.634736 -1935.303644 -1782.326363
41705    gdb_41706               C1CC23N=COC2C3O1       4.03606    1.534150    1.286240   1.0810   67.29 -0.2225  0.0086  0.2311   958.3987  0.126739 -437.873233 -437.866676 -437.865732 -437.904101  26.024 -1617.511752 -1627.617784 -1636.507704 -1507.119113
41706    gdb_41707               C1CC2C3CC=CC23C1       3.64635    1.422690    1.220290   0.2523   87.27 -0.2138  0.0248  0.2385  1095.2458  0.186287 -349.974051 -349.966918 -349.965974 -350.005127  30.096 -2102.046591 -2116.235824 -2128.090724 -1959.177224
41707    gdb_41708               C1CC2C3CC=CC23O1       3.77185    1.484660    1.258370   1.3756   79.81 -0.2081  0.0176  0.2257  1037.5779  0.161999 -385.889354 -385.882433 -385.881489 -385.920321  28.707 -1912.565228 -1925.109761 -1935.778669 -1782.742401
41708    gdb_41709               C1CC2C3OC=NC23C1       3.85187    1.506850    1.276470   1.5336   74.57 -0.2327  0.0169  0.2495  1004.0386  0.151195 -401.962142 -401.955506 -401.954562 -401.992886  27.325 -1809.636182 -1821.470374 -1831.546286 -1686.050795
41709    gdb_41710               C1OC2C3CC=CC23O1       3.95885    1.512030    1.271970   1.1785   72.36 -0.2129  0.0097  0.2225   989.6634  0.137744 -421.806075 -421.799321 -421.798377 -421.837005  27.277 -1723.973673 -1734.845267 -1744.328183 -1607.242567
41710    gdb_41711               C1OCC23C=CCC2C13       3.84999    1.434730    1.234480   1.4917   80.13 -0.2235  0.0153  0.2388  1045.5554  0.162328 -385.891696 -385.884801 -385.883857 -385.922664  28.408 -1914.034854 -1926.595702 -1937.264610 -1784.212655
41711    gdb_41712               C1OCC23C=CCN2C13       3.93421    1.486490    1.265640   2.7473   77.03 -0.2144  0.0041  0.2185  1010.9452  0.150027 -401.927578 -401.920728 -401.919783 -401.958555  27.821 -1787.946961 -1799.646866 -1809.722151 -1664.507783
41712    gdb_41713               C1OCC23N=COC2C13       4.08231    1.518700    1.290840   1.2150   67.61 -0.2434  0.0063  0.2497   955.8368  0.127151 -437.877796 -437.871375 -437.870431 -437.908462  25.670 -1620.375075 -1630.566449 -1639.456369 -1509.855680
41713    gdb_41714               C1CC2C3CC=CC2C13       3.55983    1.559160    1.426370   0.2093   86.34 -0.2248  0.0236  0.2484  1006.5701  0.187407 -349.963645 -349.957065 -349.956121 -349.994085  28.702 -2095.516732 -2110.052978 -2121.907878 -1952.248270
41714    gdb_41715               C1CC2C3OC=NC2C13       3.79336    1.633820    1.516820   2.0258   73.92 -0.2405  0.0171  0.2576   918.7182  0.152512 -401.952057 -401.945919 -401.944974 -401.982221  26.005 -1803.307754 -1815.454446 -1825.529730 -1679.358411
41715    gdb_41716               C1OC2C3CC=CC2C13       3.70604    1.586010    1.435440   1.6027   79.19 -0.2189  0.0156  0.2346   961.4231  0.163220 -385.880193 -385.873843 -385.872899 -385.910500  27.290 -1906.816618 -1919.719458 -1930.388366 -1776.579635
41716    gdb_41717               C1OC2C3OC=NC2C13       3.95465    1.664050    1.527450   1.5746   66.78 -0.2288  0.0067  0.2356   874.2532  0.128174 -437.865083 -437.859164 -437.858219 -437.895114  24.632 -1612.397553 -1622.903936 -1631.793229 -1501.479690
41717    gdb_41718                C1CC2C3CC1C2CO3       3.17014    1.676700    1.658570   1.6493   79.56 -0.2346  0.0808  0.3153   942.1698  0.188173 -387.116221 -387.109819 -387.108875 -387.146575  27.922 -2054.583693 -2069.231008 -2081.085908 -1911.005241
41718    gdb_41719                C1CC2C3CCC2C1C3       3.04313    1.648670    1.627320   0.0908   86.73 -0.2756  0.0791  0.3546   990.7654  0.212239 -351.195394 -351.188733 -351.187788 -351.225930  29.420 -2240.598696 -2256.861219 -2269.901483 -2084.019512
41719    gdb_41720                C1CC2C3CCC2C1O3       3.19008    1.688890    1.677180   1.5260   80.00 -0.2307  0.0832  0.3139   943.9747  0.187907 -387.120909 -387.114406 -387.113462 -387.151368  28.168 -2057.525455 -2072.109392 -2083.964292 -1914.012892
41720    gdb_41721                C1CC2C3COC2C1C3       3.14624    1.689470    1.670350   1.5912   79.54 -0.2304  0.0816  0.3120   940.9278  0.188217 -387.115081 -387.108685 -387.107741 -387.145428  27.905 -2053.868332 -2068.519413 -2080.374313 -1910.285488
41721    gdb_41722                C1CC2C3COC2C1O3       3.29724    1.729780    1.722160   1.7795   72.83 -0.2303  0.0865  0.3167   894.9241  0.163734 -423.037852 -423.031614 -423.030670 -423.068117  26.684 -1869.073207 -1882.045701 -1892.714609 -1738.553845
41722    gdb_41723                C1CC2C3OCC2C1O3       3.33808    1.724360    1.706000   2.5710   72.51 -0.2452  0.0846  0.3298   895.6001  0.164086 -423.047716 -423.041528 -423.040584 -423.077959  26.478 -1875.262956 -1888.266825 -1898.935733 -1744.729789
41723    gdb_41724                C1CN2CC3OCC2C13       3.26722    1.741840    1.697830   1.6825   75.96 -0.2235  0.0797  0.3032   907.1899  0.176574 -403.147150 -403.140943 -403.139999 -403.177320  27.064 -1925.387747 -1939.268246 -1950.530150 -1788.071208
41724    gdb_41725                C1OC2C3CC1C2CO3       3.27934    1.714710    1.707430   1.8342   72.43 -0.2298  0.0870  0.3168   892.9002  0.164100 -423.034331 -423.028178 -423.027234 -423.064520  26.421 -1866.863748 -1879.889580 -1890.558488 -1736.296695
41725    gdb_41726                C1OC2C3COC2C1C3       3.25363    1.729540    1.718890   0.9922   72.51 -0.2317  0.0891  0.3208   891.5073  0.164024 -423.032804 -423.026639 -423.025695 -423.063006  26.454 -1865.905542 -1878.923843 -1889.592751 -1735.346647
41726    gdb_41727                C1OC2C3COC2C1N3       3.34137    1.752930    1.745360   1.0452   69.27 -0.2209  0.0804  0.3013   866.7954  0.152504 -439.070732 -439.064674 -439.063730 -439.100835  25.910 -1741.101532 -1753.297797 -1763.373709 -1616.857887
41727    gdb_41728                C1OC2C3COC2C1O3       3.40809    1.774210    1.766670   0.3949   65.87 -0.2369  0.0853  0.3222   846.7421  0.139609 -458.952393 -458.946442 -458.945498 -458.982438  25.147 -1679.113683 -1690.488538 -1699.971454 -1561.571207
41728    gdb_41729                C1OC2C3OCC2C1O3       3.45068    1.764740    1.754970   2.3504   65.43 -0.2386  0.0901  0.3287   847.1951  0.140017 -458.963245 -458.957344 -458.956400 -458.993271  24.931 -1685.923410 -1697.329641 -1706.812557 -1568.369012
41729    gdb_41730                C1OC2CC3OCC2C13       3.30713    1.697960    1.695590   0.6919   72.42 -0.2417  0.0847  0.3264   894.3053  0.163995 -423.035986 -423.029815 -423.028871 -423.066202  26.470 -1867.902275 -1880.916812 -1891.585720 -1737.352165
41730    gdb_41731                C1CC23CCOC2C3O1       3.69148    1.423380    1.216810   2.2943   73.71 -0.2135  0.0889  0.3024  1055.5160  0.161956 -423.010712 -423.003531 -423.002586 -423.042126  28.698 -1852.042613 -1864.423365 -1875.091646 -1722.244259
41731    gdb_41732                C1CC23COCC2C3O1       3.73507    1.409250    1.218000   1.9606   74.13 -0.2301  0.0877  0.3178  1053.6127  0.162249 -423.015390 -423.008311 -423.007367 -423.046682  28.403 -1854.978100 -1867.422858 -1878.091766 -1725.103190
41732    gdb_41733                C1CC23OCOC2C3O1       3.83295    1.481520    1.252400   1.1534   66.48 -0.2247  0.0806  0.3053   998.5765  0.137581 -458.927180 -458.920144 -458.919199 -458.958626  27.324 -1663.292298 -1673.986307 -1683.468595 -1546.628962
41733    gdb_41734                C1CC2C3CCCC23C1       3.41332    1.370900    1.189140   0.1281   88.52 -0.2464  0.0902  0.3365  1153.7527  0.210514 -351.183759 -351.176298 -351.175354 -351.215157  31.450 -2233.297628 -2249.058144 -2262.099036 -2077.259358
41734    gdb_41735                C1CC2C3CCOC23C1       3.52263    1.428440    1.228040   1.1409   81.28 -0.2181  0.0900  0.3081  1094.0699  0.186351 -387.100392 -387.093145 -387.092201 -387.131689  30.019 -2044.650853 -2058.767923 -2070.622823 -1901.664142
41735    gdb_41736                C1CC2C3COCC23C1       3.58810    1.382240    1.203030   1.6778   81.45 -0.2443  0.0902  0.3345  1103.0207  0.186545 -387.102077 -387.094844 -387.093900 -387.133385  29.774 -2045.708205 -2059.834061 -2071.688961 -1902.728397
41736    gdb_41737                C1CC2C3COCC23O1       3.70679    1.439650    1.241330   1.9795   74.28 -0.2295  0.0899  0.3194  1044.9068  0.162280 -423.016427 -423.009388 -423.008443 -423.047652  28.408 -1855.628827 -1868.098686 -1878.766966 -1725.711873
41737    gdb_41738                C1CC2C3OCCC23C1       3.54434    1.398470    1.204490   1.5999   81.11 -0.2207  0.0872  0.3080  1103.5518  0.186270 -387.098043 -387.090745 -387.089800 -387.129411  30.060 -2043.176834 -2057.261901 -2069.116174 -1900.234676
41738    gdb_41739                C1CC23OCCC2C3O1       3.66380    1.455610    1.239730   1.2358   73.86 -0.2159  0.0854  0.3013  1046.0491  0.161971 -423.012419 -423.005298 -423.004353 -423.043746  28.692 -1853.113771 -1865.532174 -1876.200454 -1723.260823
41739    gdb_41740                C1CC2C3OCOC23C1       3.67312    1.456950    1.243130   1.3396   73.82 -0.2229  0.0810  0.3040  1044.7006  0.162024 -423.017078 -423.009987 -423.009043 -423.048347  28.628 -1856.037335 -1868.474563 -1879.143471 -1726.147992
41740    gdb_41741                C1CN2C3COCC23C1       3.66645    1.428920    1.229770   2.9102   78.26 -0.2239  0.0817  0.3056  1069.3032  0.174274 -403.138836 -403.131628 -403.130684 -403.170175  29.245 -1920.170637 -1933.423000 -1944.684904 -1783.587656
41741    gdb_41742                C1OC2C3COCC23O1       3.87635    1.467020    1.256320   1.1182   66.93 -0.2343  0.0758  0.3101   996.2190  0.137933 -458.931772 -458.924887 -458.923943 -458.962977  27.021 -1666.173819 -1676.962582 -1686.445498 -1549.359254
41742    gdb_41743                C1OCC23COCC2C13       3.78345    1.391340    1.216140   0.0177   74.46 -0.2525  0.0942  0.3467  1053.3092  0.162561 -423.019066 -423.012056 -423.011112 -423.050289  28.105 -1857.284823 -1869.772880 -1880.441788 -1727.366615
41743    gdb_41744                C1CC2C3CCCC2C13       3.32268    1.493790    1.372430   0.1648   88.00 -0.2747  0.0842  0.3589  1068.8548  0.211448 -351.169227 -351.162276 -351.161332 -351.200067  30.105 -2224.178668 -2240.259213 -2253.300105 -2067.790247
41744    gdb_41745                C1CC2C3CCOC2C13       3.44949    1.537990    1.421360   1.3768   80.84 -0.2301  0.0886  0.3187  1011.9174  0.187367 -387.087114 -387.080396 -387.079452 -387.117778  28.713 -2036.318788 -2050.767810 -2062.622711 -1892.934864
41745    gdb_41746                C1CC2C3COCC2C13       3.52146    1.502190    1.400730   1.3217   81.13 -0.2443  0.0867  0.3310  1017.4477  0.187279 -387.087359 -387.080605 -387.079661 -387.118150  28.525 -2036.472528 -2050.898960 -2062.753860 -1893.168298
41746    gdb_41747                C1CC2C3OCCN2C13       3.53179    1.586910    1.459970   0.3894   77.65 -0.2077  0.0880  0.2957   977.9785  0.175294 -403.116169 -403.109537 -403.108593 -403.146763  28.150 -1905.946891 -1919.560699 -1930.822603 -1768.896415
41747    gdb_41748                C1CC2C3OCOC2C13       3.60401    1.580020    1.474610   1.6483   73.32 -0.2408  0.0892  0.3300   955.5990  0.163450 -423.009537 -423.003100 -423.002156 -423.039980  27.203 -1851.305290 -1864.152909 -1874.821817 -1720.897624
41748    gdb_41749                C1OC2C3CCCC2C13       3.45805    1.515830    1.380350   1.8418   80.68 -0.2282  0.0773  0.3054  1022.8907  0.187229 -387.085791 -387.079065 -387.078121 -387.116497  28.716 -2035.488594 -2049.932596 -2061.787496 -1892.131025
41749    gdb_41750                C1OC2C3CCOC2C13       3.59024    1.562990    1.430550   2.1081   73.59 -0.2218  0.0809  0.3027   966.0955  0.163090 -423.002265 -422.995769 -422.994825 -423.032799  27.329 -1846.742044 -1859.552640 -1870.221549 -1716.391482
41750    gdb_41751                C1OC2C3COCC2C13       3.67462    1.524240    1.408990   0.5130   73.86 -0.2363  0.0752  0.3115   971.5134  0.163078 -423.003420 -422.996904 -422.995960 -423.034056  27.118 -1847.466817 -1860.264863 -1870.933771 -1717.180261
41751    gdb_41752                C1OC2C3OCOC2C13       3.75129    1.608810    1.486100   1.8426   66.11 -0.2291  0.0825  0.3116   909.6061  0.139198 -458.923285 -458.917085 -458.916141 -458.953577  25.779 -1660.848151 -1672.066756 -1681.549672 -1543.460669
41752    gdb_41753                C1CC2C=CC1CC=C2       2.13575    2.038180    1.746310   0.2483   86.11 -0.2253  0.0167  0.2420   959.2166  0.187188 -349.976967 -349.969818 -349.968874 -350.008079  30.112 -2103.876407 -2118.055601 -2129.910501 -1961.029631
41753    gdb_41754                C1CC2C=CC1OC=N2       2.22849    2.164410    1.887550   2.2280   74.46 -0.2371 -0.0040  0.2331   873.6133  0.152078 -401.964507 -401.957824 -401.956880 -401.995263  27.470 -1811.120241 -1822.924940 -1833.000852 -1687.542383
41754    gdb_41755                C1OC2C=CC1CC=C2       2.22315    2.094070    1.798430   1.5970   79.18 -0.2293  0.0012  0.2305   908.9203  0.162797 -385.894187 -385.887248 -385.886304 -385.925198  28.715 -1915.597979 -1928.131217 -1938.800125 -1785.802763
41755    gdb_41756                C1OC2CC=CC1C=C2       2.22223    2.110810    1.809310   1.2543   79.60 -0.2327  0.0067  0.2395   906.1774  0.162866 -385.896802 -385.889922 -385.888978 -385.927621  28.689 -1917.238915 -1929.809176 -1940.478084 -1787.323217
41756    gdb_41757                C1OC2OC=NC1C=C2       2.32409    2.250530    1.954690   1.8179   67.58 -0.2461 -0.0120  0.2341   821.6634  0.127939 -437.889304 -437.882945 -437.882001 -437.919746  25.900 -1627.596449 -1637.826728 -1646.716648 -1516.936492
41757    gdb_41758                C1CC2C=CC=CCC12       2.43704    1.780340    1.366620   0.3300   89.18 -0.2143 -0.0182  0.1961  1042.0030  0.185868 -349.956881 -349.949285 -349.948341 -349.988750  30.968 -2091.272261 -2105.170958 -2117.025858 -1948.900509
41758    gdb_41759                C1OC2C=CC=CCC12       2.46179    1.869370    1.418010   1.8152   82.19 -0.2263 -0.0310  0.1952   987.2623  0.161934 -385.877652 -385.870287 -385.869342 -385.909462  29.236 -1905.222118 -1917.488036 -1928.156317 -1775.928281
41759    gdb_41760                C1OC2CC=CC=CC12       2.48757    1.838000    1.387820   1.4747   82.13 -0.2211 -0.0251  0.1960   994.6986  0.162069 -385.881534 -385.874170 -385.873226 -385.913331  29.216 -1907.658108 -1919.924654 -1930.593562 -1778.356113
41760    gdb_41761               C1CC2C=CCC3C1C23       2.48187    2.016550    1.536330   0.2623   85.31 -0.2335  0.0343  0.2678   967.1623  0.187481 -349.969647 -349.962845 -349.961901 -350.000485  29.151 -2099.283041 -2113.679980 -2125.534880 -1956.264328
41761    gdb_41762               C1CC2N=COC3C1C23       2.61157    2.158350    1.649770   1.9999   73.56 -0.2456  0.0280  0.2736   877.4350  0.152250 -401.957675 -401.951329 -401.950385 -401.988224  26.482 -1806.833099 -1818.849269 -1828.925181 -1683.125348
41762    gdb_41763               C1OC2C3CC=CC1C23       2.57711    2.085230    1.594780   1.2876   78.43 -0.2329  0.0286  0.2614   913.8505  0.163138 -385.888283 -385.881630 -385.880686 -385.919181  27.694 -1911.893166 -1924.605871 -1935.274779 -1782.027041
41763    gdb_41764               C1OC2C3OC=NC1C23       2.73780    2.215340    1.692440   2.2168   66.98 -0.2433  0.0212  0.2645   830.0809  0.128079 -437.872445 -437.866361 -437.865417 -437.902799  24.875 -1617.017274 -1627.420119 -1636.310039 -1506.302097
41764    gdb_41765               C1OC2C=CCC3C1C23       2.57069    2.075260    1.563120   1.7746   77.84 -0.2347  0.0203  0.2550   919.7451  0.163440 -385.888805 -385.882184 -385.881240 -385.919619  27.642 -1912.220726 -1924.953511 -1935.622419 -1782.301890
41765    gdb_41766               C1OC2C=CCN3C1C23       2.60405    2.149250    1.612800   0.5921   74.64 -0.2207  0.0114  0.2321   886.8830  0.151117 -401.921930 -401.915332 -401.914388 -401.952928  26.980 -1784.402790 -1796.260828 -1806.336740 -1660.976790
41766    gdb_41767                C1CC2C=CCC=CC12       2.66291    1.580820    1.120610   0.0376   90.83 -0.2316  0.0287  0.2602  1147.6174  0.185550 -349.950597 -349.942838 -349.941893 -349.983027  31.080 -2087.328995 -2101.125408 -2112.979680 -1945.309275
41767    gdb_41768                C1CC2N=CNC=NC12       2.78268    1.761540    1.217730   2.2671   80.09 -0.2231 -0.0051  0.2181  1025.2618  0.151670 -398.129482 -398.122260 -398.121316 -398.161243  28.588 -1753.768428 -1765.234273 -1775.310185 -1630.461027
41768    gdb_41769                C1OC2C=CCC=CC12       2.46321    1.865640    1.390740   1.4736   80.54 -0.2336 -0.0033  0.2303   995.6186  0.161900 -385.868038 -385.860604 -385.859659 -385.899909  29.467 -1899.189246 -1911.411867 -1922.080147 -1769.933688
41769    gdb_41770                C1CC2C=CCCC2=C1       3.08233    1.495580    1.105090   0.2125   90.49 -0.2247  0.0272  0.2519  1148.0360  0.186242 -349.991616 -349.984123 -349.983179 -350.023428  30.575 -2113.068787 -2127.032117 -2138.887017 -1970.661267
41770    gdb_41771                C1CC2C=CCOC2=N1       3.37359    1.569050    1.126850   3.6442   78.52 -0.2365  0.0018  0.2383  1069.6540  0.150719 -401.973045 -401.965789 -401.964844 -402.005123  28.180 -1816.477913 -1827.923049 -1837.998334 -1693.729622
41771    gdb_41772                C1CC2N=COCC2=C1       3.33242    1.545400    1.137950   2.1140   78.79 -0.2377  0.0104  0.2481  1064.2255  0.151116 -401.974159 -401.967021 -401.966077 -402.005904  27.940 -1817.176958 -1828.696140 -1838.772052 -1694.219707
41772    gdb_41773                C1CN2C=CCOC2=N1       3.59337    1.612910    1.151620   3.6393   77.29 -0.2004  0.0078  0.2082  1034.4857  0.139393 -418.029834 -418.022603 -418.021659 -418.061790  27.472 -1703.509350 -1714.080994 -1723.563910 -1587.061877
41773    gdb_41774                C1CN=CN2C1=NCC2       3.51586    1.545250    1.122350   1.7930   80.28 -0.2164 -0.0050  0.2114  1069.3059  0.151949 -398.166732 -398.159399 -398.158455 -398.198841  27.866 -1777.143139 -1788.539329 -1798.615242 -1654.054111
41774    gdb_41775                C1OC2C=CCCC2=C1       3.15750    1.552420    1.153960   1.9007   83.24 -0.2254  0.0202  0.2456  1083.5675  0.161973 -385.909226 -385.901889 -385.900945 -385.941079  29.086 -1925.035087 -1937.318576 -1947.987484 -1795.768233
41775    gdb_41776                 C1CC2C=CCCCC12       2.75744    1.498870    1.098500   0.2531   90.42 -0.2292  0.0239  0.2531  1184.2853  0.209260 -351.159486 -351.151494 -351.150550 -351.191688  32.720 -2218.066102 -2233.493411 -2246.534303 -2062.532349
41776    gdb_41777                 C1CC2C=CCCOC12       2.84178    1.598390    1.153100   1.0337   84.14 -0.2304  0.0208  0.2512  1114.3064  0.184971 -387.080353 -387.072583 -387.071639 -387.112498  31.242 -2032.076200 -2045.865083 -2057.719983 -1889.621617
41777    gdb_41778                 C1CC2C=CCOCC12       2.85146    1.549550    1.129830   1.6062   83.08 -0.2382  0.0080  0.2462  1121.9636  0.185338 -387.073553 -387.065796 -387.064851 -387.105612  31.150 -2027.809139 -2041.606179 -2053.460452 -1885.300590
41778    gdb_41779                 C1CC2N=COCCC12       2.87920    1.552070    1.125460   2.1387   80.40 -0.2311  0.0319  0.2630  1107.9624  0.174061 -403.146209 -403.138593 -403.137649 -403.178349  30.098 -1924.797261 -1937.793600 -1949.055504 -1788.716915
41779    gdb_41780                 C1CC2N=COCOC12       2.93523    1.674850    1.200920   1.6132   73.42 -0.2375  0.0213  0.2589  1030.8863  0.150285 -439.074151 -439.066881 -439.065937 -439.106016  28.350 -1743.246985 -1754.682709 -1764.758621 -1620.109011
41780    gdb_41781                 C1OC2C=CCCCC12       2.85925    1.523030    1.118220   1.9558   82.77 -0.2375  0.0146  0.2521  1131.1578  0.185408 -387.081918 -387.074162 -387.073217 -387.114141  30.980 -2033.058251 -2046.855919 -2058.710192 -1890.652614
41781    gdb_41782                 C1OC2C=CCCOC12       2.95269    1.617380    1.172200   2.2729   76.25 -0.2402  0.0108  0.2510  1063.2757  0.161088 -423.000939 -422.993436 -422.992492 -423.032958  29.497 -1845.909967 -1858.088662 -1868.757570 -1716.491256
41782    gdb_41783                 C1OC2C=CCOCC12       2.97009    1.571210    1.150900   0.7924   75.53 -0.2464 -0.0033  0.2431  1069.1370  0.161507 -422.994761 -422.987260 -422.986316 -423.026754  29.396 -1842.033217 -1854.213166 -1864.882074 -1712.598190
41783    gdb_41784                 C1OC2CCCC=CC12       2.28461    1.826330    1.402800   1.3600   82.14 -0.2354  0.0099  0.2454  1033.8036  0.185883 -387.078824 -387.071082 -387.070138 -387.110848  30.904 -2031.116739 -2044.923192 -2056.778092 -1888.586227
41784    gdb_41785                 C1OC2CCOC=NC12       2.63946    1.756960    1.276500   1.0869   72.66 -0.2402  0.0187  0.2589  1004.2761  0.150254 -439.068889 -439.061465 -439.060520 -439.101155  28.346 -1739.945033 -1751.284120 -1761.359405 -1617.058690
41785    gdb_41786                 C1OC2COCC=CC12       2.39128    1.860250    1.413960   2.5115   75.35 -0.2382 -0.0060  0.2322   986.9059  0.161563 -422.990578 -422.982958 -422.982014 -423.022724  29.421 -1839.408347 -1851.513623 -1862.182531 -1710.069329
41786    gdb_41787                C1CC2CC1C=CC=C2       2.39945    1.941190    1.449170   0.5652   88.76 -0.2077 -0.0214  0.1863  1002.3552  0.187488 -349.982853 -349.975682 -349.974738 -350.014230  29.920 -2107.569925 -2121.735313 -2133.590213 -1964.889439
41787    gdb_41788                C1CC2OC1C=CC=C2       2.53363    1.988290    1.476490   1.4670   81.94 -0.2166 -0.0295  0.1871   956.3864  0.163193 -385.908170 -385.901239 -385.900295 -385.939388  28.482 -1924.372438 -1936.910695 -1947.579603 -1794.707115
41788    gdb_41789                C1OC2CC1C=CC=C2       2.50668    1.984210    1.490240   1.3855   81.23 -0.2172 -0.0342  0.1830   949.5075  0.163569 -385.902651 -385.895741 -385.894797 -385.933788  28.376 -1920.909215 -1933.460651 -1944.129559 -1791.193065
41789    gdb_41790                C1OC2OC1C=CC=C2       2.65893    2.032740    1.527140   1.5295   74.31 -0.2283 -0.0425  0.1858   901.7577  0.139348 -421.831229 -421.824619 -421.823675 -421.862072  26.822 -1739.758035 -1750.719990 -1760.202906 -1622.972335
41790    gdb_41791                 C1CC2CC1CC=CC2       2.13762    1.925560    1.420280   0.2987   89.05 -0.2339  0.0324  0.2663  1059.2127  0.210436 -351.186272 -351.178496 -351.177552 -351.218772  31.680 -2234.874559 -2250.437409 -2263.478301 -2079.527803
41791    gdb_41792                 C1CC2CC1CN=CO2       2.28721    2.021210    1.502760   2.3804   78.24 -0.2352  0.0326  0.2679   969.6168  0.175049 -403.173885 -403.166540 -403.165596 -403.206032  29.207 -1942.164200 -1955.330594 -1966.592498 -1806.088246
41792    gdb_41793                 C1CC2CC=CCC1O2       2.23449    1.984200    1.484540   1.1670   81.95 -0.2321  0.0231  0.2552  1001.5850  0.186471 -387.114858 -387.107368 -387.106424 -387.146871  30.230 -2053.728398 -2067.692983 -2079.547883 -1911.190984
41793    gdb_41794                 C1CC2OC1CN=CO2       2.41572    2.080480    1.558220   2.2272   70.97 -0.2413  0.0243  0.2656   916.2754  0.151384 -439.107792 -439.100786 -439.099841 -439.139583  27.507 -1764.357015 -1775.958402 -1786.033686 -1641.172606
41794    gdb_41795                 C1OC2CC1CC=CC2       2.22680    1.983870    1.443050   1.5868   82.48 -0.2364  0.0312  0.2676  1010.1002  0.186416 -387.111213 -387.103710 -387.102766 -387.143238  30.135 -2051.441128 -2065.397555 -2077.252455 -1908.911243
41795    gdb_41796                 C1OC2CC1CN=CO2       2.38461    2.094480    1.545100   2.6211   71.24 -0.2412  0.0261  0.2673   917.2157  0.151351 -439.103828 -439.096872 -439.095928 -439.135270  27.463 -1761.869569 -1773.502331 -1783.578243 -1638.466160
41796    gdb_41797                 C1OC2CC1OC=NC2       2.38636    2.082970    1.528670   2.4390   71.79 -0.2316  0.0292  0.2608   921.2334  0.150907 -439.096221 -439.089128 -439.088184 -439.128067  27.675 -1757.096109 -1768.642902 -1778.718814 -1633.946212
41797    gdb_41798                 C1OC2CC=CCC1O2       2.32621    2.050330    1.509010   1.2552   75.34 -0.2416  0.0215  0.2631   953.7266  0.162353 -423.041509 -423.034276 -423.033331 -423.073230  28.641 -1871.368007 -1883.716130 -1894.384410 -1741.762299
41798    gdb_41799                 C1CC2CC1CCC=C2       2.19507    1.901670    1.454690   0.3096   88.56 -0.2305  0.0249  0.2554  1046.3038  0.210912 -351.183163 -351.175632 -351.174687 -351.214719  31.632 -2232.923633 -2248.640223 -2261.680488 -2076.984509
41799    gdb_41800                 C1CC2CC1COC=N2       2.33777    1.987140    1.521710   2.2883   78.44 -0.2374  0.0259  0.2633   964.7323  0.175440 -403.170540 -403.163258 -403.162313 -403.202434  29.065 -1940.065183 -1953.271110 -1964.532386 -1803.830469
41800    gdb_41801                 C1CC2CC1OCC=C2       2.28788    1.949170    1.478230   1.2404   82.37 -0.2360  0.0213  0.2572   999.0455  0.186459 -387.101522 -387.094106 -387.093161 -387.133429  30.288 -2045.359938 -2059.370959 -2071.225231 -1902.756008
41801    gdb_41802                 C1CC2OC1CCC=C2       2.33416    1.912040    1.453600   1.5155   82.29 -0.2351  0.0219  0.2570  1009.5328  0.186659 -387.110534 -387.103111 -387.102167 -387.142504  30.189 -2051.015049 -2065.021677 -2076.876577 -1908.450652
41802    gdb_41803                 C1CC2OC1OCC=C2       2.43951    1.988890    1.510600   2.3301   75.33 -0.2398  0.0145  0.2543   950.1547  0.162594 -423.035340 -423.028262 -423.027318 -423.066749  28.631 -1867.496904 -1879.942290 -1890.611198 -1737.695413
41803    gdb_41804                 C1OC2CC1C=CCC2       2.26565    1.977810    1.490700   1.2135   82.18 -0.2301  0.0202  0.2503   995.9091  0.186725 -387.108837 -387.101423 -387.100479 -387.140591  30.150 -2049.950166 -2063.962442 -2075.817342 -1907.250227
41804    gdb_41805                 C1OC2CC1C=CCO2       2.35315    2.067980    1.551160   1.9651   75.31 -0.2444  0.0126  0.2570   937.4382  0.162754 -423.034574 -423.027479 -423.026535 -423.065994  28.573 -1867.016233 -1879.450951 -1890.119859 -1737.221643
41805    gdb_41806                 C1OC2CC1CCC=C2       2.29649    1.972740    1.513500   1.6075   81.84 -0.2314  0.0146  0.2460   988.0220  0.186701 -387.106064 -387.098807 -387.097863 -387.137339  30.103 -2048.210084 -2062.320879 -2074.175779 -1905.209568
41806    gdb_41807                 C1OC2CC1N=COC2       2.44443    2.045820    1.537760   2.0851   72.17 -0.2433  0.0255  0.2688   919.5256  0.151283 -439.092761 -439.085705 -439.084761 -439.124435  27.525 -1754.924927 -1766.494938 -1776.570850 -1631.667100
41807    gdb_41808                 C1OC2CC1OCC=C2       2.33540    2.069500    1.561280   0.6228   74.95 -0.2350  0.0037  0.2386   935.3553  0.162233 -423.021877 -423.014762 -423.013818 -423.053255  28.829 -1859.048751 -1871.470919 -1882.139827 -1729.227806
41808    gdb_41809                 C1OC2CCC=CC1O2       2.38955    2.025400    1.523130   1.0041   75.52 -0.2376  0.0113  0.2489   948.9393  0.162601 -423.038325 -423.031192 -423.030248 -423.069787  28.611 -1869.370019 -1881.780892 -1892.449800 -1739.601785
41809    gdb_41810                 C1OC2OC1CCC=C2       2.39727    2.020760    1.544930   1.5786   74.67 -0.2405  0.0041  0.2445   942.5802  0.162483 -423.034642 -423.027552 -423.026608 -423.065960  28.671 -1867.058903 -1879.496759 -1890.165667 -1737.200308
41810    gdb_41811                  C1CC2CC1CCCC2       2.12061    1.814880    1.365710   0.0510   90.12 -0.2839  0.0702  0.3541  1111.4055  0.234752 -352.391212 -352.383380 -352.382436 -352.423043  33.035 -2363.133633 -2380.438449 -2394.665333 -2193.996112
41811    gdb_41812                  C1CC2CC1CCCO2       2.16963    1.904460    1.411570   1.3446   83.62 -0.2361  0.0709  0.3070  1052.9629  0.210202 -388.313138 -388.305420 -388.304475 -388.345319  31.774 -2177.808263 -2193.406881 -2206.447146 -2022.005308
41812    gdb_41813                  C1CC2CC1CCOC2       2.22010    1.890720    1.442930   1.1843   83.64 -0.2414  0.0723  0.3137  1043.2264  0.210688 -388.312129 -388.304552 -388.303607 -388.343858  31.409 -2177.175106 -2192.862203 -2205.902468 -2021.088517
41813    gdb_41814                  C1CC2CC1COCO2       2.26466    1.983410    1.485980   2.0116   76.69 -0.2497  0.0736  0.3232   988.5683  0.186691 -424.240873 -424.233478 -424.232534 -424.273150  29.872 -1996.128092 -2010.151663 -2022.006563 -1853.500316
41814    gdb_41815                  C1CC2CC1OCCO2       2.21679    2.004210    1.463990   0.8111   76.92 -0.2361  0.0695  0.3055   994.2499  0.186137 -424.232817 -424.225419 -424.224475 -424.264605  30.331 -1991.072879 -2005.094568 -2016.949468 -1848.138252
41815    gdb_41816                  C1CC2CCCCC1O2       2.22581    1.869170    1.400200   1.3187   83.27 -0.2382  0.0709  0.3091  1059.8081  0.210757 -388.320009 -388.312368 -388.311423 -388.351829  31.573 -2182.119877 -2197.766814 -2210.807078 -2026.090392
41816    gdb_41817                  C1CC2COCCC1O2       2.38192    1.905010    1.441860   0.8212   76.97 -0.2377  0.0784  0.3162  1000.9253  0.186848 -424.240101 -424.232841 -424.231897 -424.271536  29.894 -1995.643655 -2009.751940 -2021.606840 -1852.487517
41817    gdb_41818                  C1CC2OC1CCCO2       2.40655    1.919690    1.439740   1.3344   77.03 -0.2427  0.0833  0.3259  1000.6804  0.186575 -424.251193 -424.243880 -424.242936 -424.282674  30.094 -2002.603985 -2016.679012 -2028.533912 -1859.476712
41818    gdb_41819                  C1OC2CC1CCCC2       2.17649    1.892810    1.399660   1.5267   83.55 -0.2360  0.0717  0.3076  1058.2363  0.210520 -388.317442 -388.309729 -388.308785 -388.349633  31.555 -2180.509061 -2196.110818 -2209.151710 -2024.712382
41819    gdb_41820                  C1OC2CC1CCCO2       2.26183    1.980380    1.477990   2.5797   76.64 -0.2483  0.0734  0.3217   991.5092  0.186769 -424.245960 -424.238697 -424.237752 -424.277334  29.914 -1999.320230 -2013.426632 -2025.280905 -1856.125814
41820    gdb_41821                  C1OC2CC1CCOC2       2.29863    1.942260    1.473210   2.3318   76.88 -0.2296  0.0716  0.3012   993.1492  0.186740 -424.235099 -424.227796 -424.226852 -424.266594  29.821 -1992.504855 -2006.586157 -2018.441057 -1849.386367
41821    gdb_41822                  C1OC2CC1COCC2       2.29505    1.942680    1.458050   0.9347   76.96 -0.2396  0.0730  0.3126   995.0731  0.186598 -424.237547 -424.230190 -424.229246 -424.269223  29.909 -1994.040997 -2008.088413 -2019.943313 -1851.036088
41822    gdb_41823                  C1OC2CC1OCCC2       2.23746    1.985990    1.458200   1.5090   77.09 -0.2387  0.0763  0.3150   997.3264  0.186246 -424.237865 -424.230447 -424.229503 -424.269607  30.188 -1994.240545 -2008.249683 -2020.104583 -1851.277052
41823    gdb_41824                  C1OC2CC1OCCO2       2.29503    2.092190    1.519860   1.4174   70.01 -0.2434  0.0788  0.3222   937.4787  0.162494 -460.164616 -460.157576 -460.156632 -460.195894  28.551 -1811.942905 -1824.411509 -1835.080417 -1681.803186
41824    gdb_41825                  C1OC2CC1OCOC2       2.36460    2.033630    1.529990   2.2537   69.97 -0.2425  0.0758  0.3183   935.6003  0.162691 -460.162375 -460.155346 -460.154402 -460.193719  28.313 -1810.536657 -1823.012164 -1833.681072 -1680.438354
41825    gdb_41826                  C1OC2CCCCC1O2       2.31724    1.946640    1.430260   1.0732   76.88 -0.2446  0.0777  0.3223  1007.1465  0.186384 -424.249000 -424.241546 -424.240602 -424.280880  30.080 -2001.227857 -2015.214406 -2027.069306 -1858.350961
41826    gdb_41827                  C1OC2CCOCC1O2       2.41279    1.980490    1.488590   1.1710   70.10 -0.2512  0.0681  0.3194   949.8204  0.162280 -460.163299 -460.156036 -460.155092 -460.195397  28.477 -1811.116476 -1823.445145 -1834.114053 -1681.491314
41827    gdb_41828                  C1OC2COCCC1O2       2.42245    2.002300    1.517440   1.4335   69.85 -0.2379  0.0754  0.3133   941.4150  0.162761 -460.165442 -460.158363 -460.157418 -460.196817  28.274 -1812.461228 -1824.905359 -1835.573639 -1682.382377
41828    gdb_41829               C1CC2CC3C1C3C=C2       2.25474    2.121290    1.840280   0.3500   84.99 -0.2170  0.0242  0.2412   921.1545  0.188154 -349.977707 -349.971116 -349.970172 -350.008086  28.941 -2104.340764 -2118.870107 -2130.725007 -1961.034023
41829    gdb_41830               C1CC2OC3C1C3C=C2       2.33499    2.206790    1.886310   1.2521   77.75 -0.2146  0.0157  0.2303   873.4294  0.163748 -385.894467 -385.888097 -385.887153 -385.924685  27.674 -1915.773682 -1928.663972 -1939.332880 -1785.480851
41830    gdb_41831               C1OC2C3CC1C=CC23       2.31258    2.217160    1.918560   1.2848   78.19 -0.2113  0.0206  0.2319   868.7571  0.163808 -385.892665 -385.886319 -385.885375 -385.922872  27.483 -1914.642911 -1927.548261 -1938.217169 -1784.343177
41831    gdb_41832               C1OC2C3OC1C=CC23       2.40298    2.296520    1.967410   0.2854   71.05 -0.2174  0.0113  0.2287   822.2083  0.139357 -421.806744 -421.800620 -421.799676 -421.836794  26.208 -1724.393477 -1735.660401 -1745.143317 -1607.110162
41832    gdb_41833               C1OC2CC3C1C3C=C2       2.35956    2.172250    1.908960   1.5460   77.84 -0.2276  0.0091  0.2368   868.8830  0.164065 -385.895429 -385.889099 -385.888155 -385.925605  27.460 -1916.377345 -1929.292736 -1939.961644 -1786.058159
41833    gdb_41834               C1OC2CN3C1C3C=C2       2.42097    2.231300    1.922810   1.2208   74.76 -0.2158 -0.0025  0.2133   843.0754  0.152093 -401.930360 -401.924104 -401.923160 -401.960537  26.669 -1789.692691 -1801.765337 -1811.841249 -1665.751506
41834    gdb_41835               C1OC2OC3C1C3C=C2       2.46030    2.258960    1.966570   2.0842   70.37 -0.2327  0.0045  0.2372   820.1495  0.139887 -421.817752 -421.811717 -421.810773 -421.847721  25.970 -1731.301096 -1742.623868 -1752.106784 -1613.966953
41835    gdb_41836                C1CC2CC3CC1C2C3       2.67939    1.884080    1.631130   0.1200   86.43 -0.2831  0.0739  0.3570   972.5222  0.212395 -351.200600 -351.193944 -351.193000 -351.231407  29.239 -2243.865507 -2260.131168 -2273.172060 -2087.456379
41836    gdb_41837                C1CC2CC3CC1C2O3       2.74753    1.936520    1.648010   1.4533   78.68 -0.2447  0.0724  0.3171   930.0576  0.188448 -387.126016 -387.119538 -387.118594 -387.156842  27.840 -2060.730143 -2075.329768 -2087.184668 -1917.447876
41837    gdb_41838                C1CC2OC3CC1C2C3       2.77322    1.956850    1.697700   1.5255   79.72 -0.2356  0.0783  0.3139   919.4808  0.188130 -387.126456 -387.120037 -387.119093 -387.156998  27.911 -2061.006247 -2075.642895 -2087.497795 -1917.545767
41838    gdb_41839                C1CC2OC3CC1C2O3       2.85631    2.010930    1.717770   1.8833   71.84 -0.2511  0.0767  0.3278   877.0445  0.164260 -423.055914 -423.049708 -423.048764 -423.086441  26.353 -1880.407275 -1893.399848 -1904.068756 -1750.052320
41839    gdb_41840                C1CC2OC3CC2C1O3       2.87103    2.041670    1.764250   2.2076   72.57 -0.2461  0.0822  0.3283   867.7024  0.164149 -423.058259 -423.052116 -423.051172 -423.088599  26.354 -1881.878783 -1894.910890 -1905.579798 -1751.406484
41840    gdb_41841                C1OC2CC3CC1C2C3       2.77338    1.942570    1.692410   1.6554   79.61 -0.2353  0.0790  0.3143   918.0218  0.188254 -387.125041 -387.118640 -387.117696 -387.155584  27.745 -2060.118322 -2074.766265 -2086.621165 -1916.658470
41841    gdb_41842                C1OC2CC3CC1C2O3       2.84465    2.000490    1.712330   1.0520   72.10 -0.2394  0.0794  0.3188   875.4830  0.164224 -423.048972 -423.042759 -423.041815 -423.079481  26.354 -1876.051107 -1889.039288 -1899.708196 -1745.684857
41842    gdb_41843                C1OC2CC3CC2C1O3       2.87371    2.009740    1.753560   1.8352   72.76 -0.2430  0.0830  0.3260   868.0521  0.163998 -423.048402 -423.042249 -423.041305 -423.078709  26.391 -1875.693427 -1888.719259 -1899.388167 -1745.200420
41843    gdb_41844                C1OC2CC3OC1C2O3       2.96077    2.067180    1.775340   0.5917   65.10 -0.2476  0.0841  0.3318   825.9711  0.140051 -458.976101 -458.970170 -458.969226 -459.006357  24.835 -1693.990666 -1705.378072 -1714.860988 -1576.580594
41844    gdb_41845                C1OC2OC3CC1C2C3       2.88033    2.013860    1.754530   2.8439   72.44 -0.2492  0.0813  0.3305   867.8848  0.164392 -423.056108 -423.050013 -423.049068 -423.086384  26.184 -1880.529011 -1893.591239 -1904.259519 -1750.016552
41845    gdb_41846               C1CC2CC(C1)N=CO2       2.30886    2.054910    1.644260   2.1887   77.31 -0.2426  0.0312  0.2738   935.4821  0.176170 -403.189662 -403.182842 -403.181898 -403.220473  28.609 -1952.064410 -1965.560246 -1976.822150 -1815.150104
41846    gdb_41847               C1CC2CC(CC=C2)O1       2.26923    2.003400    1.592740   1.1761   81.87 -0.2319  0.0244  0.2563   968.1150  0.187184 -387.116244 -387.109229 -387.108285 -387.147147  29.830 -2054.598125 -2068.860777 -2080.715678 -1911.364176
41847    gdb_41848               C1CC2CC(O1)OC=N2       2.39553    2.137080    1.700450   1.2429   70.14 -0.2506  0.0208  0.2715   881.6146  0.152280 -439.113119 -439.106580 -439.105635 -439.143731  27.042 -1767.699756 -1779.594189 -1789.669473 -1643.775513
41848    gdb_41849               C1CC2CC=CC(C1)C2       2.20228    1.923900    1.539150   0.1868   88.81 -0.2340  0.0316  0.2656  1024.0948  0.211054 -351.197030 -351.189728 -351.188784 -351.228183  31.326 -2241.625300 -2257.485590 -2270.526482 -2085.433290
41849    gdb_41850               C1CC2CC=CC(C1)O2       2.32697    1.954510    1.567620   1.2989   81.78 -0.2376  0.0246  0.2622   978.7466  0.186867 -387.118718 -387.111599 -387.110655 -387.149808  30.023 -2056.150583 -2070.347974 -2082.202874 -1913.033978
41850    gdb_41851               C1CC2CC=CC(C2)O1       2.29027    1.977930    1.588540   1.6270   81.67 -0.2371  0.0163  0.2534   969.9451  0.187143 -387.115043 -387.108005 -387.107061 -387.145998  29.831 -2053.844487 -2068.092706 -2079.947606 -1910.643168
41851    gdb_41852               C1CC2CC=CC(O1)O2       2.42313    2.016750    1.623720   2.2464   74.24 -0.2448  0.0113  0.2561   923.7194  0.163129 -423.041701 -423.034890 -423.033946 -423.072551  28.379 -1871.488489 -1884.101420 -1894.770328 -1741.336220
41852    gdb_41853               C1CC2OC(CC=C2)O1       2.39772    2.046670    1.627100   1.8597   74.59 -0.2412  0.0164  0.2576   921.8641  0.163007 -423.042876 -423.036046 -423.035102 -423.073750  28.426 -1872.225812 -1884.826820 -1895.495729 -1742.088603
41853    gdb_41854               C1CN2CC=CC(C2)O1       2.37097    2.049160    1.627830   1.2390   78.48 -0.1969  0.0115  0.2084   933.4525  0.175339 -403.144878 -403.138006 -403.137062 -403.175661  29.024 -1923.962047 -1937.425252 -1948.687156 -1787.030170
41854    gdb_41855               C1OC2CC=CC(C2)O1       2.35954    2.068760    1.647950   2.0472   74.42 -0.2469  0.0072  0.2541   914.2373  0.163361 -423.039758 -423.033020 -423.032076 -423.070476  28.244 -1870.269239 -1882.927978 -1893.596886 -1740.034139
41855    gdb_41856                 C1OCC2CC1CC=C2       2.30014    1.975920    1.601010   1.2593   82.20 -0.2355  0.0297  0.2652   968.8185  0.187123 -387.114738 -387.107715 -387.106771 -387.145704  29.627 -2053.653097 -2067.910729 -2079.765629 -1910.458681
41856    gdb_41857                 C1OCC2CC1OC=N2       2.41779    2.109800    1.714440   2.6549   70.83 -0.2491  0.0271  0.2762   881.3758  0.152123 -439.105748 -439.099209 -439.098265 -439.136349  26.920 -1763.074387 -1774.968820 -1785.044732 -1639.143242
41857    gdb_41858                 C1OCC2OC1CC=C2       2.42882    2.006020    1.626390   0.4412   75.21 -0.2308  0.0218  0.2526   925.3093  0.162835 -423.034056 -423.027195 -423.026251 -423.064990  28.362 -1866.691183 -1879.272738 -1889.941646 -1736.591624
41858    gdb_41859               C1CC2CC=CC3C1C23       2.44678    2.023420    1.582350   0.3487   85.31 -0.2239  0.0234  0.2472   959.1730  0.187332 -349.971741 -349.964832 -349.963888 -350.002870  29.254 -2100.597045 -2114.926841 -2126.781741 -1957.760937
41859    gdb_41860               C1CC2OC=NC3C1C23       2.59422    2.167230    1.661710   2.2601   73.77 -0.2374  0.0230  0.2604   875.5161  0.152309 -401.961333 -401.954989 -401.954045 -401.991890  26.481 -1809.128527 -1821.145952 -1831.221864 -1685.425796
41860    gdb_41861               C1OC2C3C=CCC1C23       2.55978    2.074390    1.620070   1.5853   78.56 -0.2197  0.0211  0.2408   910.5730  0.163101 -385.889976 -385.883303 -385.882359 -385.920893  27.726 -1912.955539 -1925.655694 -1936.324602 -1783.101336
41861    gdb_41862               C1OC2C3N=COC1C23       2.72039    2.223410    1.702890   2.8213   67.24 -0.2390  0.0173  0.2563   828.3642  0.127969 -437.876207 -437.870104 -437.869160 -437.906579  24.952 -1619.377963 -1629.768885 -1638.658805 -1508.674081
41862    gdb_41863               C1OC2CC=CC3C1C23       2.57825    2.082350    1.631870   1.4922   78.80 -0.2303  0.0191  0.2493   907.0509  0.163034 -385.895659 -385.888909 -385.887965 -385.926778  27.771 -1916.521673 -1929.173509 -1939.842417 -1786.794227
41863    gdb_41864               C1OC2CN=CN3C1C23       2.80875    2.121800    1.717030   2.8264   71.67 -0.2344  0.0054  0.2398   845.5867  0.139665 -417.989118 -417.982724 -417.981780 -418.019797  25.824 -1677.959694 -1689.056563 -1698.539479 -1560.710892
41864    gdb_41865               C1OC2OC=NC3C1C23       2.70591    2.238390    1.704590   2.0683   66.62 -0.2492  0.0130  0.2622   827.3182  0.128238 -437.887930 -437.881768 -437.880824 -437.918512  24.896 -1626.734251 -1637.088150 -1645.978070 -1516.162145
41865    gdb_41866                C1CC2CC=CCC2=C1       3.18171    1.459370    1.060490   0.1471   89.91 -0.2233  0.0294  0.2526  1167.8181  0.185946 -349.991554 -349.983907 -349.982963 -350.023879  30.684 -2113.029881 -2126.896575 -2138.751475 -1970.944273
41866    gdb_41867                C1CC2OC=NCC2=C1       3.33883    1.557770    1.136430   2.3314   78.63 -0.2397  0.0116  0.2514  1063.7345  0.151032 -401.977483 -401.970314 -401.969369 -402.009380  27.944 -1819.262798 -1830.762528 -1840.837812 -1696.400928
41867    gdb_41868                C1OC2CC=CCC2=C1       3.26821    1.526230    1.117060   1.6172   82.93 -0.2247  0.0200  0.2447  1094.3261  0.161834 -385.912580 -385.905227 -385.904283 -385.944480  29.133 -1927.139752 -1939.413201 -1950.082109 -1797.902391
41868    gdb_41869                C1OC2OC=NCC2=C1       3.41580    1.637620    1.220320   2.2780   71.76 -0.2476 -0.0011  0.2465   986.4672  0.127102 -437.900018 -437.893186 -437.892242 -437.931490  26.262 -1634.319580 -1644.253048 -1653.142968 -1524.305957
41869    gdb_41870                 C1CC2CC=CCC2C1       3.06158    1.403100    1.018700   0.2126   89.96 -0.2353  0.0324  0.2677  1223.8269  0.209982 -351.194181 -351.186245 -351.185301 -351.226859  32.020 -2239.837527 -2255.299976 -2268.340869 -2084.602468
41870    gdb_41871                 C1CC2CC=CCC2O1       3.15934    1.464110    1.057210   1.4548   83.14 -0.2401  0.0258  0.2659  1156.2510  0.186096 -387.115567 -387.107940 -387.106996 -387.147852  30.390 -2054.173302 -2068.051918 -2079.906818 -1911.806570
41871    gdb_41872                 C1CC2CN=COC2C1       3.26258    1.476650    1.073730   2.3667   78.41 -0.2441  0.0271  0.2712  1125.7414  0.175247 -403.178318 -403.170895 -403.169951 -403.210442  29.273 -1944.945948 -1958.063396 -1969.325300 -1808.855561
41872    gdb_41873                 C1CC2CN=COC2O1       3.37960    1.542510    1.118960   2.5768   71.58 -0.2537  0.0187  0.2724  1059.4222  0.151256 -439.098415 -439.091296 -439.090352 -439.130243  27.599 -1758.472863 -1770.003341 -1780.079253 -1635.311672
41873    gdb_41874                 C1CC2OC=NCC2O1       3.35837    1.543150    1.113540   2.2002   71.70 -0.2519  0.0184  0.2702  1060.8540  0.151197 -439.094697 -439.087570 -439.086626 -439.126482  27.692 -1756.139785 -1767.665243 -1777.741155 -1632.951610
41874    gdb_41875                 C1OC2CC=CCC2O1       3.26461    1.525590    1.096050   1.2100   76.05 -0.2478  0.0172  0.2650  1091.3257  0.162135 -423.038819 -423.031444 -423.030500 -423.071012  28.785 -1869.680008 -1881.939024 -1892.607932 -1740.370484
41875    gdb_41876                 C1OCC2CC=CCC12       3.19058    1.418880    1.035990   1.6452   82.77 -0.2368  0.0238  0.2606  1166.0298  0.186202 -387.111685 -387.104060 -387.103116 -387.143846  30.323 -2051.737312 -2065.617183 -2077.472083 -1909.292769
41876    gdb_41877                 C1OCC2OC=NCC12       3.41132    1.490890    1.090910   0.4863   71.39 -0.2544  0.0165  0.2709  1070.6267  0.151284 -439.091438 -439.084281 -439.083337 -439.123263  27.627 -1754.094733 -1765.601366 -1775.677278 -1630.931659
41877    gdb_41878                 C1CC2CC=CCCC12       2.78812    1.459830    1.063630   0.2753   90.24 -0.2330  0.0289  0.2618  1204.6206  0.209113 -351.161327 -351.153257 -351.152313 -351.193934  32.721 -2219.221347 -2234.599710 -2247.640602 -2063.941734
41878    gdb_41879                 C1CC2CN=COCC12       3.00300    1.522730    1.116690   2.3624   78.58 -0.2372  0.0225  0.2597  1106.6416  0.174388 -403.143289 -403.135700 -403.134756 -403.175468  29.944 -1922.964935 -1935.978217 -1947.240121 -1786.909061
41879    gdb_41880                 C1CC2OC=NCCC12       2.97105    1.560970    1.145570   2.2454   79.38 -0.2388  0.0216  0.2605  1096.7278  0.173643 -403.145141 -403.137463 -403.136518 -403.177391  30.229 -1924.127082 -1937.084515 -1948.345792 -1788.115761
41880    gdb_41881                 C1CC2OCC=CCC12       2.91317    1.549570    1.121580   0.9623   83.66 -0.2384  0.0235  0.2618  1129.0720  0.184920 -387.083607 -387.075816 -387.074872 -387.115961  31.202 -2034.118114 -2047.893819 -2059.748719 -1891.794680
41881    gdb_41882                 C1OC2CC=CCCC12       2.86306    1.491110    1.075600   1.9245   82.81 -0.2346  0.0209  0.2555  1152.8641  0.185556 -387.085533 -387.077759 -387.076815 -387.117936  30.898 -2035.326697 -2049.113069 -2060.967969 -1893.034011
41882    gdb_41883                 C1OC2CC=CCOC12       2.99700    1.584720    1.137930   2.0445   76.28 -0.2411  0.0144  0.2556  1076.7780  0.161369 -423.005682 -422.998242 -422.997298 -423.037610  29.350 -1848.886243 -1861.104470 -1871.773378 -1719.410428
41883    gdb_41884                 C1OC2CCC=CCC12       2.86300    1.494300    1.077220   1.5768   82.94 -0.2377  0.0206  0.2583  1152.1809  0.185554 -387.085229 -387.077448 -387.076504 -387.117655  30.893 -2035.135934 -2048.917914 -2060.772814 -1892.857681
41884    gdb_41885                 C1OC2CCN=COC12       3.06364    1.585440    1.143900   1.2944   72.24 -0.2487  0.0118  0.2605  1053.5653  0.149718 -439.066040 -439.058549 -439.057604 -439.098395  28.539 -1738.157259 -1749.454304 -1759.529588 -1615.326765
41885    gdb_41886                 C1OC2CN=COCC12       2.45009    1.901090    1.429700   3.2933   71.66 -0.2353  0.0197  0.2550   959.6581  0.150172 -439.065551 -439.058172 -439.057227 -439.097556  28.264 -1737.850407 -1749.217733 -1759.293018 -1614.800285
41886    gdb_41887                 C1OC2COC=NCC12       3.08077    1.562310    1.136010   0.7996   71.27 -0.2440  0.0139  0.2579  1053.4364  0.150639 -439.064231 -439.056893 -439.055949 -439.096280  28.195 -1737.022096 -1748.415149 -1758.491061 -1613.999584
41887    gdb_41888                 C1CC2CCC1CC=C2       2.03242    1.940990    1.673270   0.2634   88.39 -0.2303  0.0308  0.2612  1016.2881  0.211171 -351.185976 -351.178426 -351.177482 -351.217632  31.494 -2234.688816 -2250.393484 -2263.434376 -2078.812443
41888    gdb_41889                 C1CC2CCC1OC=N2       2.11612    2.049910    1.805550   2.3336   77.06 -0.2391  0.0290  0.2682   930.2800  0.175893 -403.178099 -403.170912 -403.169968 -403.209807  28.957 -1944.808523 -1958.074064 -1969.335968 -1808.457093
41889    gdb_41890                 C1CC2COC1CC=C2       2.10707    1.997070    1.716210   1.3206   81.89 -0.2354  0.0255  0.2609   967.4038  0.186816 -387.107289 -387.099856 -387.098912 -387.139291  30.122 -2048.978782 -2062.979136 -2074.834036 -1906.434465
41890    gdb_41891                 C1CC2COC1OC=N2       2.20526    2.131540    1.863340   2.1417   70.20 -0.2481  0.0217  0.2698   877.8716  0.151912 -439.104439 -439.097570 -439.096626 -439.135790  27.347 -1762.252977 -1773.940333 -1784.016245 -1638.792464
41891    gdb_41892                 C1CC2OCC1CC=C2       2.13092    1.983270    1.715580   1.5668   81.44 -0.2367  0.0178  0.2545   965.3847  0.186970 -387.105376 -387.098033 -387.097089 -387.136998  30.043 -2047.778358 -2061.835187 -2073.690087 -1904.995587
41892    gdb_41893                 C1OC2CC=CC1CO2       2.21216    2.066540    1.780130   1.7290   74.94 -0.2424  0.0174  0.2597   911.0789  0.162867 -423.033349 -423.026291 -423.025347 -423.064693  28.500 -1866.247534 -1878.705470 -1889.374378 -1736.405254
41893    gdb_41894                 C1OC2COC1CC=C2       2.20995    2.052840    1.774350   0.6277   75.09 -0.2382  0.0144  0.2526   913.8974  0.162564 -423.025359 -423.018296 -423.017352 -423.056609  28.628 -1861.233737 -1873.688536 -1884.357444 -1731.332472
41894    gdb_41895                 C1OC2OCC1CC=C2       2.24460    2.041770    1.779650   2.2566   74.40 -0.2372  0.0109  0.2481   910.2239  0.162934 -423.030790 -423.023806 -423.022862 -423.061946  28.439 -1864.641738 -1877.146110 -1887.815018 -1734.681487
41895    gdb_41896                  C1CC2CCC1CCC2       1.95214    1.855850    1.592000   0.0655   89.79 -0.2824  0.0655  0.3478  1074.7019  0.235094 -352.390339 -352.382412 -352.381468 -352.422868  32.912 -2362.585818 -2379.831020 -2394.057904 -2193.886298
41896    gdb_41897                  C1CC2CCC1CCO2       2.02144    1.915090    1.670200   1.3756   83.16 -0.2371  0.0669  0.3040  1014.9025  0.211015 -388.312992 -388.305399 -388.304455 -388.344804  31.481 -2177.716646 -2193.393704 -2206.434596 -2021.682141
41897    gdb_41898                  C1CC2CCC1COC2       2.04383    1.896810    1.664910   1.1808   83.14 -0.2445  0.0663  0.3107  1015.1547  0.211055 -388.311646 -388.303968 -388.303024 -388.344016  31.301 -2176.872019 -2192.495738 -2205.536630 -2021.187664
41898    gdb_41899                  C1CC2CCC1OCO2       2.05842    2.012550    1.756420   2.0829   76.12 -0.2485  0.0682  0.3167   956.7260  0.187301 -424.241894 -424.234630 -424.233686 -424.273484  29.814 -1996.768779 -2010.874553 -2022.729453 -1853.709904
41899    gdb_41900                  C1CC2CCCC1CO2       2.06922    1.910060    1.649520   1.3566   83.08 -0.2359  0.0683  0.3042  1015.1843  0.210895 -388.312475 -388.304897 -388.303953 -388.344082  31.520 -2177.392224 -2193.078694 -2206.119586 -2021.229079
41900    gdb_41901                  C1CC2COC1CCO2       2.12794    1.967890    1.719040   0.9777   76.46 -0.2432  0.0712  0.3144   960.6666  0.186684 -424.233632 -424.226268 -424.225324 -424.265161  30.132 -1991.584299 -2005.627323 -2017.482223 -1848.487147
41901    gdb_41902                  C1CC2COCC1CO2       2.14945    1.939110    1.701930   1.9091   76.45 -0.2359  0.0659  0.3018   964.5691  0.186784 -424.229701 -424.222257 -424.221313 -424.261663  29.927 -1989.117561 -2003.110384 -2014.965284 -1846.292120
41902    gdb_41903                  C1CC2OCC1CCO2       2.12824    1.999290    1.732240   1.9590   76.35 -0.2398  0.0711  0.3109   956.3527  0.187046 -424.241318 -424.234025 -424.233081 -424.272781  29.906 -1996.407333 -2010.494910 -2022.349810 -1853.268765
41903    gdb_41904                  C1OC2CCCC1CO2       2.15799    1.956490    1.705760   1.9897   76.14 -0.2443  0.0696  0.3139   961.9159  0.186838 -424.240144 -424.232806 -424.231862 -424.271663  29.953 -1995.670638 -2009.729977 -2021.584877 -1852.567210
41904    gdb_41905                  C1OC2CCOC1CO2       2.23549    2.002050    1.779180   0.6772   69.47 -0.2507  0.0745  0.3252   907.9536  0.162656 -460.160067 -460.152978 -460.152033 -460.191402  28.536 -1809.088367 -1821.526223 -1832.194503 -1678.984416
41905    gdb_41906                  C1OC2COC1CCC2       2.13768    1.972820    1.711800   0.4706   76.64 -0.2436  0.0747  0.3183   961.5262  0.186670 -424.234685 -424.227381 -424.226437 -424.266027  30.041 -1992.245066 -2006.325741 -2018.180641 -1849.030570
41906    gdb_41907                  C1OC2COC1CCO2       2.20445    2.043240    1.780170   1.3036   69.62 -0.2544  0.0750  0.3294   907.4860  0.162813 -460.160616 -460.153567 -460.152623 -460.191878  28.441 -1809.432869 -1821.895825 -1832.564733 -1679.283110
41907    gdb_41908                  C1OC2COC1COC2       2.22326    1.991860    1.756690   0.7046   70.05 -0.2465  0.0696  0.3160   914.2328  0.162496 -460.150231 -460.143030 -460.142086 -460.181931  28.467 -1802.916188 -1815.283763 -1825.952671 -1673.041278
41908    gdb_41909                  C1OC2COCC1CO2       2.23746    2.002020    1.773560   1.7716   69.70 -0.2435  0.0724  0.3159   909.1011  0.162939 -460.157133 -460.150068 -460.149124 -460.188526  28.244 -1807.247255 -1819.700171 -1830.369079 -1677.179700
41909    gdb_41910                C1CC2CC3C1C3CO2       2.17623    2.085400    1.792780   1.4083   79.85 -0.2351  0.0711  0.3061   934.9058  0.187518 -387.099553 -387.092483 -387.091539 -387.131103  29.133 -2044.124373 -2058.352512 -2070.207412 -1901.296422
41910    gdb_41911                C1CC2CCC3C1C3C2       2.08804    2.031630    1.745910   0.0650   86.58 -0.2513  0.0716  0.3229   985.5678  0.212051 -351.179281 -351.172191 -351.171247 -351.210396  30.381 -2230.487643 -2246.480965 -2259.521857 -2074.271788
41911    gdb_41912                C1CC2CCC3C1C3O2       2.14053    2.129430    1.798000   1.2840   79.25 -0.2160  0.0725  0.2884   934.7816  0.187741 -387.097911 -387.091055 -387.090111 -387.128810  29.112 -2043.094003 -2057.456429 -2069.311329 -1899.857544
41912    gdb_41913                C1CC2CN3C1C3CO2       2.22369    2.146070    1.804710   1.3478   76.51 -0.2122  0.0712  0.2833   908.6034  0.175503 -403.133477 -403.126431 -403.125487 -403.165288  28.373 -1916.807817 -1930.161836 -1941.423740 -1780.521019
41913    gdb_41914                C1CC2COC3C1C3C2       2.15992    2.103260    1.837670   1.3248   79.90 -0.2249  0.0746  0.2995   928.5318  0.187763 -387.096355 -387.089507 -387.088563 -387.127263  28.930 -2042.117599 -2056.485045 -2068.339945 -1898.886787
41914    gdb_41915                C1CC2COC3C1C3O2       2.21608    2.200850    1.894000   0.6968   72.62 -0.2231  0.0726  0.2957   878.8340  0.163418 -423.012662 -423.006064 -423.005120 -423.043329  27.640 -1853.266255 -1866.012846 -1876.681754 -1722.999152
41915    gdb_41916                C1CC2OCC3C1C3O2       2.24924    2.175360    1.856770   1.9940   72.26 -0.2295  0.0702  0.2997   883.5148  0.163595 -423.022051 -423.015367 -423.014423 -423.053036  27.573 -1859.157937 -1871.850562 -1882.519470 -1729.090382
41916    gdb_41917                C1OC2CCN3C1C3C2       2.25835    2.107510    1.838100   0.6099   76.53 -0.2209  0.0736  0.2945   903.6605  0.175498 -403.135557 -403.128608 -403.127664 -403.167052  28.382 -1918.113035 -1931.527923 -1942.789827 -1781.627945
41917    gdb_41918                C1NC2C3NCC1OC23       2.24546    2.197300    1.863870   0.1916   73.06 -0.1877  0.0599  0.2476   879.7121  0.164151 -419.163347 -419.156470 -419.155526 -419.194376  28.531 -1786.947339 -1799.518227 -1810.187135 -1656.547204
41918    gdb_41919                C1NC2C3OCC1OC23       2.27588    2.224530    1.908670   1.4656   69.55 -0.1966  0.0595  0.2561   855.0944  0.151545 -439.042951 -439.036319 -439.035375 -439.073714  27.378 -1723.668704 -1735.504779 -1745.580691 -1599.839216
41919    gdb_41920                C1OC2C3CC1COC23       2.20005    2.198880    1.890270   2.2407   73.26 -0.2137  0.0708  0.2845   880.1709  0.163186 -423.008090 -423.001355 -423.000411 -423.039128  27.596 -1850.397284 -1863.057906 -1873.726814 -1720.362987
41920    gdb_41921                C1OC2C3NC1COC23       2.25590    2.232890    1.926260   2.0233   69.72 -0.2094  0.0603  0.2697   852.5922  0.151923 -439.043174 -439.036641 -439.035696 -439.073902  26.913 -1723.808639 -1735.706837 -1745.782121 -1599.957187
41921    gdb_41922                C1OC2C3OCC1OC23       2.29929    2.259610    1.951630   1.0581   66.07 -0.2246  0.0571  0.2817   831.2391  0.138956 -458.921382 -458.914976 -458.914032 -458.951959  26.228 -1659.654001 -1670.743340 -1680.226256 -1542.445360
41922    gdb_41923                C1OC2CC3C1C3CO2       2.28643    2.171140    1.832380   2.4133   73.14 -0.2461  0.0731  0.3193   882.7797  0.163439 -423.026345 -423.019523 -423.018579 -423.057702  27.583 -1861.852461 -1874.458489 -1885.127397 -1732.018339
41923    gdb_41924                C1OC2CN3C1C3CO2       2.36797    2.220250    1.836080   1.3033   69.82 -0.2213  0.0789  0.3001   856.9324  0.151547 -439.060025 -439.053349 -439.052405 -439.091102  26.766 -1734.382793 -1746.191257 -1756.267169 -1610.750342
41924    gdb_41925                C1OC2CNC3C1C3O2       2.27995    2.236230    1.917250   2.2061   69.13 -0.2032  0.0614  0.2646   852.0754  0.151956 -439.055777 -439.049201 -439.048257 -439.086503  27.216 -1731.717135 -1743.588350 -1753.664262 -1607.864428
41925    gdb_41926                C1OC2COC3C1C3C2       2.24004    2.161610    1.885680   1.4582   73.18 -0.2311  0.0735  0.3047   879.8068  0.163250 -423.014469 -423.007698 -423.006754 -423.045533  27.668 -1854.400164 -1867.038195 -1877.707103 -1724.382182
41926    gdb_41927                C1OC2COC3C1C3O2       2.31973    2.251690    1.956510   1.0548   65.62 -0.2354  0.0657  0.3011   829.1641  0.139278 -458.934550 -458.928160 -458.927216 -458.965160  26.105 -1667.917039 -1679.016419 -1688.499335 -1550.729106
41927    gdb_41928                C1CC2CCC=CC2=C1       3.29586    1.441220    1.052410   0.4049   94.60 -0.2059 -0.0111  0.1948  1172.1684  0.186507 -350.000330 -349.992926 -349.991982 -350.031943  30.470 -2118.536900 -2132.556079 -2144.410979 -1976.004506
41928    gdb_41929                C1CC2OCC=CC2=C1       3.38891    1.524360    1.098820   1.0302   87.50 -0.2157 -0.0186  0.1971  1103.6072  0.162267 -385.916295 -385.909116 -385.908172 -385.947770  28.995 -1929.470948 -1941.853583 -1952.522491 -1799.966896
41929    gdb_41930                C1OC2CCC=CC2=C1       3.39147    1.503080    1.092960   1.4431   87.18 -0.2150 -0.0204  0.1945  1105.8286  0.162333 -385.918985 -385.911788 -385.910844 -385.950500  28.951 -1931.158948 -1943.530287 -1954.199195 -1801.679995
41930    gdb_41931                C1OC2OCC=CC2=C1       3.49023    1.596440    1.153790   2.4910   79.94 -0.2276 -0.0278  0.1997  1034.6867  0.138187 -421.836725 -421.829768 -421.828824 -421.868122  27.378 -1743.206824 -1753.951033 -1763.433949 -1626.768764
41931    gdb_41932                 C1CC2C=CCCC2O1       3.18026    1.447290    1.056970   1.2655   83.55 -0.2392  0.0217  0.2609  1162.5010  0.186185 -387.110525 -387.102931 -387.101987 -387.142620  30.427 -2051.009401 -2064.908726 -2076.763626 -1908.523443
41932    gdb_41933                 C1CC2C=CCOC2O1       3.29578    1.528690    1.104010   2.6129   76.54 -0.2358  0.0124  0.2482  1093.5093  0.162006 -423.027522 -423.020184 -423.019240 -423.059454  28.892 -1862.591039 -1874.873273 -1885.542181 -1733.117735
41933    gdb_41934                 C1CC2CCC=CC2C1       3.08388    1.389310    1.023020   0.2369   90.57 -0.2333  0.0294  0.2626  1227.6174  0.210088 -351.190614 -351.182752 -351.181808 -351.222916  32.027 -2237.599203 -2253.108088 -2266.148980 -2082.128200
41934    gdb_41935                 C1CC2CCC=CC2O1       3.18277    1.443520    1.055230   1.7480   83.42 -0.2316  0.0221  0.2536  1164.6127  0.186061 -387.109212 -387.101591 -387.100647 -387.141366  30.469 -2050.185482 -2064.067864 -2075.922764 -1907.736547
41935    gdb_41936                 C1CC2COC=NC2C1       3.28659    1.452840    1.066240   2.2294   78.66 -0.2432  0.0256  0.2688  1131.6109  0.175282 -403.175318 -403.167880 -403.166935 -403.207450  29.269 -1943.063421 -1956.171456 -1967.432733 -1806.978054
41936    gdb_41937                 C1CC2N=COCC2O1       3.39153    1.516280    1.104530   0.7967   71.69 -0.2451  0.0165  0.2616  1067.1147  0.151194 -439.091437 -439.084253 -439.083309 -439.123349  27.718 -1754.094105 -1765.583795 -1775.659707 -1630.985625
41937    gdb_41938                 C1CC2OCC=CC2C1       3.17527    1.464820    1.065350   1.0862   83.61 -0.2379  0.0214  0.2592  1158.1721  0.185957 -387.107197 -387.099593 -387.098649 -387.139280  30.558 -2048.921051 -2062.814101 -2074.669001 -1906.427563
41938    gdb_41939                 C1CC2OCC=CC2O1       3.27466    1.522990    1.099010   0.6911   76.49 -0.2386  0.0127  0.2513  1096.2145  0.161902 -423.023273 -423.015923 -423.014979 -423.055163  29.002 -1859.924753 -1872.199457 -1882.868365 -1730.425093
41939    gdb_41940                 C1OC2CCC=CC2O1       3.28863    1.501710    1.090760   1.5292   76.19 -0.2402  0.0125  0.2527  1100.8383  0.162063 -423.031239 -423.023846 -423.022902 -423.063324  28.906 -1864.923490 -1877.171211 -1887.840119 -1735.546194
41940    gdb_41941                 C1OCC2C=CCCC12       3.21732    1.401810    1.036760   1.8885   83.25 -0.2381  0.0197  0.2578  1172.0346  0.186248 -387.107039 -387.099449 -387.098505 -387.139050  30.369 -2048.821905 -2062.723739 -2074.578639 -1906.283236
41941    gdb_41942                 C1OCC2C=CCOC12       3.31917    1.476990    1.079710   2.1466   76.40 -0.2446  0.0109  0.2555  1104.1433  0.162063 -423.020756 -423.013415 -423.012471 -423.052575  28.912 -1858.345313 -1870.625664 -1881.294572 -1728.801100
41942    gdb_41943                 C1OCC2N=COCC12       3.43921    1.466780    1.082620   2.1567   71.62 -0.2495  0.0149  0.2643  1076.2695  0.151354 -439.089692 -439.082520 -439.081576 -439.121536  27.613 -1752.999102 -1764.496322 -1774.572234 -1629.847951
41943    gdb_41944                C1CC2CC(C1)OCO2       2.20997    1.960370    1.588740   1.9631   76.19 -0.2398  0.0697  0.3095   975.0136  0.187495 -424.242567 -424.235414 -424.234470 -424.273813  29.699 -1997.191092 -2011.366520 -2023.221420 -1853.916355
41944    gdb_41945                C1CC2CC(CCO2)O1       2.22823    1.938670    1.591450   0.0393   76.47 -0.2382  0.0720  0.3102   973.7738  0.187040 -424.237163 -424.229947 -424.229002 -424.268448  29.931 -1993.800033 -2007.935929 -2019.790201 -1850.549769
41945    gdb_41946                C1CC2CCCC(C1)C2       2.06835    1.833910    1.496400   0.0015   90.27 -0.2774  0.0697  0.3470  1083.0047  0.235530 -352.399087 -352.391559 -352.390615 -352.430428  32.565 -2368.075266 -2385.570845 -2399.797729 -2198.630266
41946    gdb_41947                C1CC2CCCC(C1)O2       2.17797    1.866650    1.531260   1.3062   83.29 -0.2348  0.0726  0.3074  1034.3947  0.211310 -388.323510 -388.316128 -388.315184 -388.354837  31.345 -2184.316786 -2200.126248 -2213.167140 -2027.977939
41947    gdb_41948                C1CC2CCOC(C1)C2       2.13914    1.892170    1.541520   1.3876   83.35 -0.2346  0.0697  0.3044  1028.3840  0.211338 -388.318299 -388.310923 -388.309979 -388.349626  31.244 -2181.046836 -2196.860063 -2209.900955 -2024.707989
41948    gdb_41949                C1CC2CCOC(C1)O2       2.25497    1.933900    1.581740   2.0367   76.10 -0.2453  0.0725  0.3178   979.1017  0.187341 -424.247627 -424.240464 -424.239520 -424.278871  29.810 -2000.366288 -2014.535441 -2026.390341 -1857.090295
41949    gdb_41950                C1CC2CCOC(C2)O1       2.20838    1.970850    1.588560   2.4230   76.21 -0.2463  0.0682  0.3145   974.1907  0.187385 -424.243250 -424.236061 -424.235117 -424.274592  29.711 -1997.619681 -2011.772519 -2023.627419 -1854.405184
41950    gdb_41951                C1CC2COCC(C1)C2       2.14462    1.914560    1.593410   1.1994   83.66 -0.2380  0.0722  0.3102  1015.1146  0.211413 -388.321654 -388.314411 -388.313466 -388.352747  30.932 -2183.152129 -2199.048815 -2212.089079 -2026.666445
41951    gdb_41952                C1CC2COCC(C1)O2       2.25719    1.945980    1.625630   0.4287   76.74 -0.2281  0.0774  0.3055   968.9035  0.187178 -424.243819 -424.236732 -424.235788 -424.274862  29.698 -1997.976733 -2012.193577 -2024.048477 -1854.574612
41952    gdb_41953                C1CC2COCC(C2)O1       2.21915    1.974230    1.641020   1.6669   76.76 -0.2267  0.0732  0.2999   962.2352  0.187315 -424.239508 -424.232465 -424.231520 -424.270495  29.559 -1995.271542 -2009.515996 -2021.370269 -1851.834280
41953    gdb_41954                C1CC2COCC(O1)O2       2.33676    2.015750    1.679520   1.3443   69.55 -0.2328  0.0780  0.3108   915.2791  0.163310 -460.166607 -460.159777 -460.158833 -460.197495  28.127 -1813.192276 -1825.792656 -1836.461564 -1682.807828
41954    gdb_41955                C1CN2CCOC(C2)O1       2.27724    2.040840    1.630350   1.7054   73.23 -0.2010  0.0740  0.2751   937.7332  0.175507 -440.272900 -440.265864 -440.264920 -440.304089  28.920 -1867.621151 -1880.980818 -1892.242722 -1730.688020
41955    gdb_41956                C1OC2COCC(C2)O1       2.29490    2.044020    1.692200   1.9673   69.65 -0.2289  0.0744  0.3033   910.1356  0.163349 -460.162301 -460.155479 -460.154535 -460.193171  28.080 -1810.490222 -1823.095623 -1833.764531 -1680.094479
41956    gdb_41957                  C1OCC2COCC1C2       2.24864    1.948140    1.644630   2.2977   77.16 -0.2264  0.0708  0.2973   963.6805  0.186915 -424.236852 -424.229752 -424.228808 -424.267936  29.481 -1993.604878 -2007.813564 -2019.668464 -1850.228484
41957    gdb_41958                  C1OCC2COCC1N2       2.31394    1.965000    1.661110   2.0136   73.83 -0.2124  0.0656  0.2780   938.9934  0.175601 -440.275740 -440.268754 -440.267810 -440.306746  28.876 -1869.403277 -1882.794319 -1894.056223 -1732.355311
41958    gdb_41959                  C1OCC2COCC1O2       2.36718    1.976910    1.671920   0.9637   70.26 -0.2219  0.0759  0.2978   919.7038  0.162690 -460.156946 -460.150008 -460.149064 -460.187973  28.236 -1807.129911 -1819.662521 -1830.331429 -1676.832687
41959    gdb_41960                 C1CC2CCCC1C=C2       2.07032    1.947590    1.650000   0.0761   88.07 -0.2339  0.0251  0.2591  1015.4597  0.211375 -351.182428 -351.175007 -351.174063 -351.213934  31.403 -2232.462414 -2248.248030 -2261.288922 -2076.491914
41960    gdb_41961                 C1CC2COCC1C=C2       2.17120    1.982890    1.722270   1.2303   81.22 -0.2331  0.0223  0.2553   958.7472  0.187109 -387.100482 -387.093297 -387.092353 -387.131775  29.878 -2044.707329 -2058.863304 -2070.718204 -1901.718108
41961    gdb_41962                 C1CC2OCCC1C=C2       2.13466    2.021200    1.732230   1.4263   81.33 -0.2369  0.0078  0.2447   957.3568  0.187090 -387.102456 -387.095265 -387.094320 -387.133747  30.045 -2045.946031 -2060.098242 -2071.952514 -1902.955555
41962    gdb_41963                 C1CC2OCOC1C=C2       2.19320    2.110040    1.823760   1.9718   74.14 -0.2502 -0.0081  0.2421   900.0914  0.163242 -423.028834 -423.021929 -423.020985 -423.059978  28.422 -1863.414331 -1875.968276 -1886.637184 -1733.446549
41963    gdb_41964                 C1OC2CCCC1C=C2       2.14760    2.009330    1.722320   1.4442   81.60 -0.2364  0.0133  0.2497   959.4400  0.186829 -387.104537 -387.097348 -387.096404 -387.135726  30.100 -2047.251878 -2061.405343 -2073.260243 -1904.197396
41964    gdb_41965                 C1OC2CCOC1C=C2       2.21894    2.070690    1.796950   1.5504   74.72 -0.2453 -0.0040  0.2413   905.2680  0.162725 -423.021842 -423.014905 -423.013960 -423.052847  28.648 -1859.026788 -1871.560653 -1882.228933 -1728.971783
41965    gdb_41966                 C1OC2COCC1C=C2       2.25231    2.040530    1.791950   1.0303   74.66 -0.2384  0.0096  0.2480   905.3639  0.162669 -423.021155 -423.014205 -423.013261 -423.052208  28.520 -1858.595689 -1871.121396 -1881.790304 -1728.570804
41966    gdb_41967                 C1OC2OCCC1C=C2       2.22619    2.086750    1.796600   2.5583   74.36 -0.2458  0.0008  0.2466   903.6267  0.163082 -423.029695 -423.022826 -423.021882 -423.060662  28.432 -1863.954616 -1876.531152 -1887.200060 -1733.875765
41967    gdb_41968                C1CC2CCCC3C1C23       2.30332    1.946970    1.532710   0.1040   86.64 -0.2513  0.0751  0.3264  1013.2785  0.211475 -351.174422 -351.167284 -351.166340 -351.205532  30.648 -2227.438577 -2243.401778 -2256.442670 -2071.219584
41968    gdb_41969                C1CC2CCOC3C1C23       2.38580    2.009290    1.591870   1.4587   79.48 -0.2205  0.0731  0.2936   957.4823  0.187051 -387.089840 -387.082780 -387.081836 -387.121183  29.305 -2038.029378 -2052.263792 -2064.118692 -1895.071532
41969    gdb_41970                C1CC2COCC3C1C23       2.41043    2.027530    1.609270   1.3140   80.13 -0.2361  0.0772  0.3133   951.1413  0.187391 -387.095351 -387.088474 -387.087530 -387.126304  29.002 -2041.487580 -2055.836828 -2067.691728 -1898.285006
41970    gdb_41971                C1CC2COCC3C1N23       2.49228    2.053710    1.643170   0.4379   76.66 -0.2203  0.0817  0.3020   922.7674  0.175496 -403.134260 -403.127463 -403.126519 -403.165212  28.228 -1917.299156 -1930.809425 -1942.071329 -1780.473329
41971    gdb_41972                C1CC2OCCC3C1C23       2.38209    2.023210    1.579430   1.3203   79.58 -0.2386  0.0715  0.3100   959.1567  0.187529 -387.093679 -387.086831 -387.085887 -387.124560  29.122 -2040.438385 -2054.805831 -2066.660731 -1897.190630
41972    gdb_41973                C1CC2OCCN3C1C23       2.42114    2.085490    1.627470   1.5173   76.49 -0.2118  0.0789  0.2907   926.1286  0.175395 -403.127208 -403.120442 -403.119498 -403.158017  28.434 -1912.873963 -1926.403684 -1937.665588 -1775.958402
41973    gdb_41974                C1CC2OCOC3C1C23       2.47748    2.088080    1.645050   1.8015   72.22 -0.2301  0.0692  0.2992   903.4207  0.163348 -423.014328 -423.007650 -423.006705 -423.045257  27.639 -1854.311685 -1867.008075 -1877.676355 -1724.208989
41974    gdb_41975                C1CN2C3CCOC1C23       2.42572    2.080110    1.623050   0.8101   76.10 -0.2229  0.0746  0.2975   926.1626  0.175745 -403.130492 -403.123801 -403.122857 -403.161214  28.247 -1914.934702 -1928.511487 -1939.773391 -1777.964548
41975    gdb_41976                C1CN2C3COCC1C23       2.45297    2.086840    1.649480   1.3319   76.68 -0.2231  0.0814  0.3044   919.1792  0.175494 -403.133193 -403.126432 -403.125488 -403.164064  28.177 -1916.629604 -1930.162463 -1941.424367 -1779.752948
41976    gdb_41977                C1OC2C3CCCC1C23       2.39714    2.026640    1.591490   1.4451   79.94 -0.2275  0.0801  0.3075   956.5267  0.187375 -387.095083 -387.088238 -387.087294 -387.125946  29.029 -2041.319407 -2055.688736 -2067.543636 -1898.060358
41977    gdb_41978                C1OC2C3CCOC1C23       2.47420    2.108420    1.641240   1.0863   72.89 -0.2293  0.0783  0.3077   903.5235  0.163386 -423.013025 -423.006447 -423.005503 -423.043699  27.534 -1853.494041 -1866.253182 -1876.922090 -1723.231330
41978    gdb_41979                C1OC2C3COCC1C23       2.51961    2.068720    1.648340   2.3755   73.37 -0.2223  0.0782  0.3005   903.7171  0.163008 -423.011798 -423.005087 -423.004143 -423.042713  27.552 -1852.724088 -1865.399769 -1876.068677 -1722.612606
41979    gdb_41980                C1OC2C3OCCC1C23       2.49665    2.079060    1.640130   2.2343   72.82 -0.2132  0.0753  0.2885   904.3236  0.163144 -423.007310 -423.000675 -422.999731 -423.038083  27.605 -1849.907827 -1862.631200 -1873.300108 -1719.707240
41980    gdb_41981                C1OC2C3OCOC1C23       2.58406    2.166440    1.695400   1.8234   65.59 -0.2218  0.0717  0.2935   851.5386  0.139226 -458.930238 -458.923895 -458.922951 -458.960802  26.015 -1665.211221 -1676.340093 -1685.823009 -1547.994422
41981    gdb_41982                C1OC2CCCC3C1C23       2.39776    2.013720    1.574160   1.5309   80.02 -0.2366  0.0741  0.3107   961.4570  0.187302 -387.099062 -387.092061 -387.091117 -387.130270  29.132 -2043.816266 -2058.087703 -2069.942603 -1900.773707
41982    gdb_41983                C1OC2CCCN3C1C23       2.44500    2.075690    1.625370   0.2304   76.96 -0.2207  0.0841  0.3048   927.4512  0.175044 -403.132805 -403.125880 -403.124935 -403.163939  28.502 -1916.386131 -1929.816078 -1941.077355 -1779.674510
41983    gdb_41984                C1OC2CCOC3C1C23       2.49267    2.073310    1.630850   1.2487   73.02 -0.2290  0.0724  0.3014   907.6421  0.162861 -423.013560 -423.006644 -423.005700 -423.044997  27.807 -1853.829758 -1866.376801 -1877.045709 -1724.045837
41984    gdb_41985                C1OC2COCC3C1C23       2.50094    2.095250    1.637240   2.3577   73.31 -0.2296  0.0735  0.3031   903.5728  0.163328 -423.016191 -423.009557 -423.008613 -423.046975  27.432 -1855.480735 -1868.204735 -1878.873643 -1725.287050
41985    gdb_41986                C1OC2OCCC3C1C23       2.48705    2.097030    1.623970   2.4429   72.62 -0.2492  0.0710  0.3202   907.5290  0.163668 -423.024271 -423.017633 -423.016689 -423.055127  27.443 -1860.551007 -1873.272497 -1883.941405 -1730.402503
41986    gdb_41987                C1OC2OCCN3C1C23       2.52772    2.163620    1.674860   1.4846   69.51 -0.2236  0.0825  0.3061   874.8837  0.151505 -439.056073 -439.049540 -439.048595 -439.086825  26.740 -1731.902877 -1743.801075 -1753.876360 -1608.066486
41987    gdb_41988                 C1CC2=CCCCC2O1       3.22557    1.418410    1.048000   1.2960   84.66 -0.2331  0.0224  0.2555  1179.1985  0.185998 -387.119613 -387.111940 -387.110996 -387.151821  30.607 -2056.712203 -2070.561954 -2082.416854 -1914.297153
41988    gdb_41989                 C1CC2=CCCOC2O1       3.07985    1.580920    1.177880   2.6913   77.47 -0.2473  0.0064  0.2537  1069.7322  0.162030 -423.037453 -423.029959 -423.029015 -423.069837  29.069 -1868.822831 -1881.007173 -1891.676081 -1739.633161
41989    gdb_41990                 C1CC2=CCOCC2O1       3.21218    1.498190    1.120930   2.2668   77.60 -0.2445  0.0088  0.2533  1098.7620  0.161818 -423.027292 -423.019684 -423.018740 -423.060255  29.048 -1862.446712 -1874.559518 -1885.228426 -1733.620369
41990    gdb_41991                 C1CC2CCCC=C2C1       3.13407    1.361370    1.014970   0.1967   91.77 -0.2220  0.0290  0.2510  1243.4766  0.209938 -351.199694 -351.191816 -351.190872 -351.231957  32.198 -2243.296984 -2258.795829 -2271.836721 -2087.801509
41991    gdb_41992                 C1CC2CCCN=C2O1       3.25106    1.472350    1.078080   3.5893   80.39 -0.2333  0.0323  0.2657  1137.7273  0.175239 -403.187900 -403.180555 -403.179611 -403.219589  29.428 -1950.958739 -1964.125133 -1975.387037 -1814.595386
41992    gdb_41993                 C1CC2COCC=C2C1       3.31126    1.377010    1.034380   1.5119   84.75 -0.2306  0.0216  0.2522  1185.7191  0.185930 -387.114896 -387.107252 -387.106308 -387.147007  30.634 -2053.752243 -2067.620192 -2079.475092 -1911.276325
41993    gdb_41994                 C1CC2NCCN=C2O1       3.31362    1.520020    1.106540   3.9253   77.26 -0.2273  0.0299  0.2571  1098.3219  0.163934 -419.223780 -419.216601 -419.215656 -419.255298  28.666 -1824.869591 -1837.250971 -1847.919251 -1694.776307
41994    gdb_41995                 C1CC2OCCC=C2C1       3.22487    1.434960    1.063290   1.1165   84.84 -0.2316  0.0215  0.2531  1171.0302  0.185900 -387.116938 -387.109291 -387.108346 -387.149094  30.675 -2055.033617 -2068.899683 -2080.753956 -1912.585936
41995    gdb_41996                 C1CC2OCCN=C2N1       3.31086    1.528430    1.111880   1.9059   78.08 -0.2128  0.0371  0.2499  1095.3366  0.163437 -419.227479 -419.220063 -419.219118 -419.259241  29.320 -1827.190746 -1839.423407 -1850.091687 -1697.250575
41996    gdb_41997                 C1CC2OCCN=C2O1       3.33877    1.552530    1.125780   2.6344   73.50 -0.2309  0.0231  0.2540  1069.5749  0.151121 -439.101908 -439.094820 -439.093876 -439.133409  27.905 -1760.664752 -1772.214683 -1782.290595 -1637.298365
41997    gdb_41998                 C1CN2CCCN=C2O1       3.33636    1.548130    1.118490   4.3076   77.42 -0.2110  0.0653  0.2763  1092.1237  0.163631 -419.237187 -419.229725 -419.228781 -419.269261  28.589 -1833.282604 -1845.486399 -1856.155307 -1703.538215
41998    gdb_41999                 C1OC2CCCN=C2O1       3.26450    1.560170    1.136030   2.4714   72.42 -0.2450  0.0202  0.2652  1064.7581  0.150981 -439.105619 -439.098329 -439.097385 -439.137827  27.939 -1762.993438 -1774.416612 -1784.492524 -1640.070700
41999    gdb_42000                 C1OCC2=CCCCC12       3.26652    1.371910    1.028020   1.7235   84.37 -0.2317  0.0195  0.2512  1188.6423  0.186143 -387.116512 -387.108875 -387.107931 -387.148583  30.505 -2054.766298 -2068.638639 -2080.493539 -1912.265279
42000    gdb_42001                 C1OCC2=CCCOC12       3.36647    1.446830    1.076910   2.0582   77.51 -0.2416  0.0112  0.2527  1117.5060  0.162037 -423.031346 -423.023943 -423.022999 -423.063281  29.006 -1864.990633 -1877.232079 -1887.900987 -1735.519212
42001    gdb_42002                 C1OCC2=CCOCC12       3.46086    1.386490    1.047500   1.0171   77.42 -0.2405  0.0114  0.2519  1131.5435  0.162086 -423.030497 -423.023089 -423.022145 -423.062432  28.947 -1864.457878 -1876.696186 -1887.365094 -1734.986456
42002    gdb_42003                 C1CC2CCCCC2=C1       3.09382    1.376350    1.029520   0.4046   91.24 -0.2194  0.0326  0.2520  1232.4713  0.209772 -351.192841 -351.184817 -351.183873 -351.225394  32.333 -2238.996665 -2254.403894 -2267.444786 -2083.683168
42003    gdb_42004                 C1CC2CCCOC2=N1       3.13987    1.510280    1.103590   3.8510   79.67 -0.2334  0.0351  0.2685  1124.1110  0.175050 -403.181334 -403.173726 -403.172782 -403.214132  29.513 -1946.838515 -1959.839874 -1971.101778 -1811.171069
42004    gdb_42005                 C1CC2CCOCC2=C1       3.25779    1.396770    1.051970   1.1224   84.23 -0.2265  0.0254  0.2519  1174.9404  0.185893 -387.108254 -387.100470 -387.099526 -387.140786  30.649 -2049.584329 -2063.364426 -2075.219326 -1907.372591
42005    gdb_42006                 C1CC2COCCC2=C1       3.11820    1.440560    1.075590   1.2540   84.28 -0.2248  0.0259  0.2506  1161.9476  0.185932 -387.108463 -387.100666 -387.099722 -387.141426  30.551 -2049.715478 -2063.487418 -2075.342318 -1907.774197
42006    gdb_42007                 C1CC2COCOC2=N1       3.28731    1.548520    1.135220   3.5522   72.42 -0.2442  0.0265  0.2707  1063.3724  0.151330 -439.102396 -439.095178 -439.094234 -439.134538  27.734 -1760.970977 -1772.439331 -1782.515243 -1638.006823
42007    gdb_42008                 C1CC2NCCOC2=N1       3.17362    1.571310    1.138010   3.0732   76.09 -0.2236  0.0310  0.2547  1080.0866  0.163500 -419.217163 -419.209713 -419.208769 -419.249484  29.016 -1820.717364 -1832.928689 -1843.597597 -1691.127970
42008    gdb_42009                 C1CC2OCCCC2=C1       2.96965    1.525220    1.142720   1.3255   84.25 -0.2257  0.0227  0.2484  1127.2252  0.185854 -387.112662 -387.104869 -387.103924 -387.145392  30.729 -2052.350388 -2066.124838 -2077.979111 -1910.262898
42009    gdb_42010                 C1CC2OCCNC2=N1       3.15027    1.583040    1.149240   2.1046   77.25 -0.2153  0.0335  0.2487  1074.4347  0.163305 -419.225022 -419.217549 -419.216605 -419.257058  29.366 -1825.648957 -1837.845849 -1848.514757 -1695.880723
42010    gdb_42011                 C1CC2OCCOC2=N1       3.19557    1.606440    1.156050   2.5445   73.00 -0.2444  0.0213  0.2656  1052.9801  0.150706 -439.097137 -439.089858 -439.088914 -439.129212  28.097 -1757.670907 -1769.100983 -1779.176895 -1634.664710
42011    gdb_42012                 C1CC2OCOCC2=C1       3.19419    1.524340    1.133190   2.1169   77.00 -0.2372  0.0072  0.2444  1085.2776  0.162078 -423.034769 -423.027315 -423.026371 -423.067088  28.962 -1867.138597 -1879.348039 -1890.016947 -1737.908138
42012    gdb_42013                 C1CN2CCCOC2=N1       3.34280    1.557050    1.119890   4.2995   77.56 -0.2048  0.0475  0.2523  1089.4692  0.163574 -419.233253 -419.225906 -419.224961 -419.265104  28.539 -1830.813983 -1843.089942 -1853.758222 -1700.929660
42013    gdb_42014                 C1CN2CCOCC2=N1       3.38586    1.502010    1.098810   2.8720   77.30 -0.2121  0.0249  0.2370  1099.5987  0.163374 -419.223150 -419.215814 -419.214870 -419.254934  28.596 -1824.474260 -1836.757121 -1847.426029 -1694.547894
42014    gdb_42015                 C1OC2CCCCC2=C1       3.03462    1.471440    1.111480   1.7558   84.29 -0.2207  0.0221  0.2429  1145.1935  0.185551 -387.113312 -387.105415 -387.104471 -387.146433  30.761 -2052.758269 -2066.467458 -2078.322358 -1910.916135
42015    gdb_42016                 C1OC2CCOCC2=C1       3.20524    1.492400    1.129880   1.3671   77.28 -0.2273  0.0108  0.2381  1089.5346  0.161649 -423.028374 -423.020787 -423.019842 -423.061040  29.112 -1863.125677 -1875.251661 -1885.919941 -1734.112964
42016    gdb_42017                 C1OC2COCCC2=C1       3.16138    1.516620    1.149880   2.0307   77.48 -0.2251  0.0174  0.2424  1083.4455  0.161692 -423.028090 -423.020507 -423.019563 -423.060907  29.040 -1862.947464 -1875.075958 -1885.744866 -1734.029505
42017    gdb_42018                 C1OC2OCCCC2=C1       3.02195    1.603560    1.222850   2.8943   77.10 -0.2423  0.0114  0.2537  1050.8932  0.161918 -423.038151 -423.030594 -423.029650 -423.070791  29.059 -1869.260832 -1881.405641 -1892.074549 -1740.231804
42018    gdb_42019                  C1CC2CCCCC2C1       2.93621    1.329420    0.986410   0.0719   91.93 -0.2807  0.0881  0.3687  1293.3584  0.234023 -352.402407 -352.394267 -352.393323 -352.435011  33.443 -2370.158596 -2387.270139 -2401.497023 -2201.506140
42019    gdb_42020                  C1CC2CCCCC2O1       3.02028    1.383820    1.019330   1.5367   85.06 -0.2387  0.0873  0.3259  1226.6885  0.210101 -388.323488 -388.315620 -388.314676 -388.355849  31.851 -2184.302981 -2199.807473 -2212.848365 -2028.612978
42020    gdb_42021                  C1CC2CCCOC2C1       3.01489    1.400530    1.028290   1.2178   85.04 -0.2387  0.0891  0.3278  1222.0307  0.210117 -388.320778 -388.312928 -388.311984 -388.353108  31.895 -2182.602431 -2198.118219 -2211.159111 -2026.892976
42021    gdb_42022                  C1CC2CCCOC2O1       3.11398    1.460700    1.065750   2.8173   78.10 -0.2355  0.0877  0.3231  1156.0255  0.186195 -424.242148 -424.234583 -424.233639 -424.274242  30.230 -1996.928166 -2010.845060 -2022.699960 -1854.185556
42022    gdb_42023                  C1CC2CCOCC2C1       3.08486    1.345830    1.006240   1.3458   85.00 -0.2436  0.0874  0.3310  1234.2978  0.210246 -388.317979 -388.310125 -388.309181 -388.350346  31.794 -2180.846034 -2196.359311 -2209.400203 -2025.159796
42023    gdb_42024                  C1CC2CCOCC2O1       3.17588    1.402360    1.041020   2.1798   78.15 -0.2462  0.0893  0.3356  1168.3679  0.186293 -424.236618 -424.229036 -424.228092 -424.268714  30.223 -1993.458041 -2007.364268 -2019.219168 -1850.716686
42024    gdb_42025                  C1CC2COCCC2O1       3.18115    1.399270    1.039510   1.2248   78.18 -0.2440  0.0893  0.3333  1168.7205  0.186278 -424.237822 -424.230232 -424.229288 -424.269963  30.221 -1994.213562 -2008.114769 -2019.969669 -1851.500445
42025    gdb_42026                  C1CC2COCOC2C1       3.17772    1.418030    1.050130   1.8613   77.61 -0.2543  0.0836  0.3379  1163.6230  0.186672 -424.241776 -424.234280 -424.233336 -424.273804  30.051 -1996.694732 -2010.654925 -2022.509825 -1853.910707
42026    gdb_42027                  C1CC2OCCCC2O1       3.09585    1.459220    1.062150   0.6630   78.15 -0.2399  0.0871  0.3269  1156.9482  0.186235 -424.239333 -424.231769 -424.230825 -424.271386  30.281 -1995.161728 -2009.079250 -2020.934150 -1852.393390
42027    gdb_42028                  C1CC2OCCOC2C1       3.08666    1.473430    1.069620   0.1833   78.13 -0.2292  0.0853  0.3145  1153.9455  0.186265 -424.236578 -424.229042 -424.228098 -424.268588  30.313 -1993.432941 -2007.368033 -2019.222933 -1850.637620
42028    gdb_42029                  C1CC2OCCOC2O1       3.18477    1.537680    1.106990   1.5821   71.15 -0.2328  0.0843  0.3171  1090.0507  0.162291 -460.155166 -460.147883 -460.146939 -460.187052  28.661 -1806.012945 -1818.329064 -1828.997972 -1676.254752
42029    gdb_42030                  C1CC2OCOCC2O1       3.26693    1.478990    1.086100   1.3235   70.78 -0.2522  0.0815  0.3337  1099.1830  0.162662 -460.157821 -460.150587 -460.149643 -460.189619  28.493 -1807.678981 -1820.025849 -1830.694757 -1677.865567
42030    gdb_42031                  C1OC2CCCCC2O1       3.11068    1.438380    1.053020   1.5392   77.94 -0.2460  0.0816  0.3275  1162.0836  0.186111 -424.246678 -424.239036 -424.238091 -424.278986  30.296 -1999.770782 -2013.639358 -2025.493630 -1857.162459
42031    gdb_42032                  C1OC2CCOCC2O1       3.28009    1.455780    1.075230   0.9913   71.09 -0.2527  0.0827  0.3353  1104.7785  0.162279 -460.158210 -460.150866 -460.149922 -460.190186  28.673 -1807.923082 -1820.200924 -1830.869832 -1678.221365
42032    gdb_42033                  C1OCC2CCCCC12       3.05157    1.341990    0.999710   1.9365   84.72 -0.2372  0.0845  0.3217  1236.4158  0.210257 -388.319739 -388.311897 -388.310953 -388.351936  31.755 -2181.950449 -2197.471257 -2210.512149 -2026.157535
42033    gdb_42034                  C1OCC2COCCC12       3.21588    1.356710    1.019300   1.1028   77.90 -0.2430  0.0879  0.3309  1178.3665  0.186425 -424.234057 -424.226487 -424.225543 -424.266067  30.129 -1991.850990 -2005.764748 -2017.619648 -1849.055670
42034    gdb_42035                  C1OCC2OCCCC12       3.13745    1.413150    1.041870   2.3503   77.91 -0.2439  0.0836  0.3275  1166.8851  0.186283 -424.235284 -424.227703 -424.226759 -424.267306  30.235 -1992.620944 -2006.527798 -2018.382699 -1849.833154
42035    gdb_42036                  C1OCC2OCCOC12       3.21721    1.485350    1.083290   1.7808   71.09 -0.2411  0.0741  0.3152  1100.6354  0.162325 -460.147889 -460.140594 -460.139650 -460.179689  28.687 -1801.446562 -1813.755151 -1824.424059 -1671.634403
42036    gdb_42037                  C1OCC2OCOCC12       3.31884    1.428720    1.063640   1.4073   70.64 -0.2516  0.0848  0.3364  1109.3949  0.162743 -460.154828 -460.147588 -460.146644 -460.186591  28.423 -1805.800847 -1818.143949 -1828.812857 -1675.965470
42037    gdb_42038                  C1CC2CCCCCC12       2.63409    1.387530    1.011530   0.1495   91.80 -0.2753  0.0798  0.3550  1281.9850  0.232866 -352.370243 -352.361826 -352.360882 -352.403296  34.200 -2349.975397 -2366.913120 -2381.140004 -2181.604692
42038    gdb_42039                  C1CC2CCOCCC12       2.77781    1.406720    1.039030   1.2304   85.05 -0.2417  0.0787  0.3204  1218.4747  0.208907 -388.287764 -388.279619 -388.278675 -388.320526  32.643 -2161.885849 -2177.216522 -2190.257414 -2006.447477
42039    gdb_42040                  C1CC2COCCCC12       2.74226    1.431350    1.040820   1.2090   84.99 -0.2406  0.0798  0.3203  1217.5870  0.209044 -388.288408 -388.280236 -388.279292 -388.321679  32.559 -2162.289965 -2177.603695 -2190.644587 -2007.170995
42040    gdb_42041                  C1CC2COCOCC12       2.86846    1.479140    1.077880   1.9313   77.62 -0.2503  0.0778  0.3281  1150.5258  0.185618 -424.213552 -424.205738 -424.204794 -424.246970  30.648 -1978.983918 -1992.744563 -2004.599463 -1837.072131
42041    gdb_42042                  C1CC2OCCCCC12       2.74558    1.472000    1.071170   1.1095   85.38 -0.2364  0.0799  0.3163  1201.0489  0.208878 -388.294178 -388.286107 -388.285163 -388.326631  32.665 -2165.910692 -2181.287800 -2194.328692 -2010.278420
42042    gdb_42043                  C1CC2OCCCOC12       2.78161    1.578510    1.126120   1.5690   79.06 -0.2336  0.0733  0.3070  1128.7951  0.184679 -424.212556 -424.204731 -424.203787 -424.244963  31.144 -1978.358919 -1992.112662 -2003.967562 -1835.812720
42043    gdb_42044                  C1CC2OCCOCC12       2.84851    1.521670    1.105290   0.5776   78.52 -0.2372  0.0800  0.3172  1136.8394  0.184974 -424.211088 -424.203260 -424.202316 -424.243499  31.074 -1977.437736 -1991.189596 -2003.044496 -1834.894047
42044    gdb_42045                  C1CC2OCOCCC12       2.90310    1.489640    1.096180   1.9920   78.04 -0.2468  0.0762  0.3230  1141.9185  0.185240 -424.218136 -424.210343 -424.209399 -424.250574  30.909 -1981.860420 -1995.634242 -2007.489142 -1839.333673
42045    gdb_42046                  C1OC2CCCCCC12       2.71223    1.415180    1.027050   1.9032   84.48 -0.2378  0.0734  0.3112  1226.5621  0.209281 -388.294945 -388.286830 -388.285885 -388.327667  32.415 -2166.391991 -2181.741489 -2194.781753 -2010.928519
42046    gdb_42047                  C1OC2CCCCOC12       2.82244    1.498670    1.081940   2.1419   78.03 -0.2441  0.0695  0.3136  1150.8587  0.185113 -424.216164 -424.208336 -424.207392 -424.248540  30.934 -1980.622972 -1994.374832 -2006.229732 -1838.057320
42047    gdb_42048                  C1OC2CCCOCC12       2.82924    1.461960    1.063440   0.7650   77.76 -0.2408  0.0771  0.3179  1159.0910  0.185352 -424.212212 -424.204367 -424.203423 -424.244715  30.827 -1978.143056 -1991.884248 -2003.739148 -1835.657098
42048    gdb_42049                  C1OC2CCOCCC12       2.86473    1.431520    1.051360   1.6572   77.76 -0.2413  0.0727  0.3140  1166.0973  0.185126 -424.211520 -424.203596 -424.202652 -424.244329  30.925 -1977.708820 -1991.400439 -2003.255339 -1835.414879
42049    gdb_42050                  C1OC2CCOCOC12       2.98838    1.518030    1.108880   1.8761   70.83 -0.2503  0.0654  0.3157  1091.4134  0.161423 -460.139242 -460.131715 -460.130771 -460.171485  29.178 -1796.020492 -1808.183499 -1818.852407 -1666.486319
42050    gdb_42051                  C1OC2COCCCC12       2.82353    1.463940    1.063560   2.3139   77.55 -0.2359  0.0710  0.3069  1159.8160  0.185325 -424.211028 -424.203154 -424.202209 -424.243661  30.848 -1977.400086 -1991.123080 -2002.977353 -1834.995703
42051    gdb_42052                  C1OC2COCCOC12       2.93995    1.549340    1.120520   1.7789   71.09 -0.2412  0.0638  0.3050  1086.0374  0.161291 -460.130874 -460.123340 -460.122396 -460.163002  29.301 -1790.769496 -1802.928111 -1813.597019 -1661.163160
42052    gdb_42053                  C1OC2COCOCC12       2.95152    1.513960    1.102240   1.4401   70.34 -0.2449  0.0695  0.3143  1093.4158  0.161947 -460.134949 -460.127471 -460.126527 -460.167228  28.932 -1793.326596 -1805.520351 -1816.189259 -1663.815013
42053    gdb_42054                 C1CC=CC#CC=CC1       2.38367    1.724430    1.137150   1.5225   91.14 -0.2093 -0.0394  0.1699  1097.8565  0.161750 -348.728084 -348.720215 -348.719270 -348.759953  31.450 -1948.042705 -1959.992986 -1970.661267 -1819.041914
42054    gdb_42055                 C1C=CC#CC=CCO1       2.43315    1.835820    1.179890   0.1383   83.34 -0.2211 -0.0568  0.1643  1031.4202  0.137675 -384.634897 -384.627244 -384.626300 -384.666619  29.995 -1753.233791 -1763.541881 -1773.024797 -1637.255695
42055    gdb_42056                 C1CC=CC#CCC=C1       2.64499    1.557920    1.042990   0.8750   89.69 -0.2167 -0.0161  0.2006  1151.6075  0.161247 -348.724871 -348.716763 -348.715819 -348.757306  31.769 -1946.026518 -1957.826825 -1968.495733 -1817.380898
42056    gdb_42057                 C1OC=NCC#CC=C1       2.87835    1.691120    1.136390   2.5763   79.89 -0.2245 -0.0237  0.2007  1037.8357  0.125316 -400.700509 -400.692845 -400.691901 -400.732526  29.153 -1645.801740 -1655.213747 -1664.103667 -1536.386133
42057    gdb_42058                 C1CC=CC=CC#CC1       2.57174    1.571820    1.045540   1.1505   93.38 -0.2077 -0.0358  0.1719  1157.2212  0.161512 -348.731848 -348.723779 -348.722834 -348.764238  31.568 -1950.404649 -1962.229428 -1972.897709 -1821.730791
42058    gdb_42059                 C1OCC#CC=CC=C1       2.72605    1.609460    1.083870   1.1488   85.89 -0.2197 -0.0480  0.1717  1089.9221  0.137336 -384.642332 -384.634508 -384.633564 -384.674504  30.036 -1757.899320 -1768.100106 -1777.583022 -1642.203603
42059    gdb_42060                 C1CC=CC=CC=CC1       1.99250    1.850800    1.112030   0.5289   96.13 -0.2028 -0.0415  0.1613  1158.4733  0.185757 -349.962548 -349.954512 -349.953568 -349.994799  32.321 -2094.828355 -2108.450948 -2120.305848 -1952.696311
42060    gdb_42061                 C1C=CC=CC=CCO1       2.08364    1.890400    1.133920   1.2367   88.10 -0.2147 -0.0582  0.1565  1101.8068  0.161875 -385.872966 -385.865141 -385.864197 -385.905107  30.836 -1902.281611 -1914.258875 -1924.927783 -1773.195479
42061    gdb_42062                 C1CC=CC=CCC=C1       2.12972    1.747770    1.072490   0.1548   92.12 -0.2261 -0.0024  0.2236  1170.0739  0.184878 -349.957539 -349.949353 -349.948409 -349.989903  32.784 -2091.685162 -2105.213629 -2117.068529 -1949.624027
42062    gdb_42063                 C1C=CC=CCOC=N1       2.36287    1.811650    1.139630   2.1669   80.50 -0.2404 -0.0263  0.2141  1065.9859  0.149419 -401.934567 -401.926802 -401.925858 -401.966675  30.141 -1792.332621 -1803.458356 -1813.534268 -1669.603156
42063    gdb_42064                  C1CN=COCCC#C1       2.65635    1.657050    1.118270   1.8450   79.74 -0.2428  0.0126  0.2554  1088.8199  0.149439 -401.913850 -401.905859 -401.904915 -401.946162  30.653 -1779.332517 -1790.316435 -1800.392347 -1656.731064
42064    gdb_42065                  C1CC#CCOCC=C1       2.78969    1.486240    1.054230   1.3397   83.71 -0.2313 -0.0013  0.2300  1149.2419  0.160211 -385.836214 -385.827853 -385.826908 -385.868879  32.127 -1879.219400 -1890.860320 -1901.528600 -1750.462083
42065    gdb_42066                  C1CC=CCCC#CC1       2.61571    1.467110    1.025610   0.6577   90.91 -0.2185  0.0190  0.2376  1210.8684  0.184393 -349.927608 -349.919073 -349.918129 -349.960247  33.647 -2072.903190 -2086.212656 -2098.067556 -1931.014620
42066    gdb_42067                  C1CN=COCC#CC1       2.55051    1.660520    1.103350   1.1608   79.29 -0.2470  0.0024  0.2494  1096.9697  0.149068 -401.905772 -401.897672 -401.896727 -401.938252  30.851 -1774.263500 -1785.179019 -1795.254303 -1651.767468
42067    gdb_42068                  C1CC=CCCC=CC1       1.94439    1.757580    1.066010   0.0480   93.06 -0.2330  0.0209  0.2539  1217.6289  0.208854 -351.166813 -351.158386 -351.157442 -351.199312  34.191 -2222.663861 -2237.818203 -2250.859095 -2067.316478
42068    gdb_42069                  C1CN=COCCC=C1       2.10509    1.890980    1.137410   2.0554   81.95 -0.2403  0.0110  0.2513  1109.1336  0.173199 -403.146283 -403.138223 -403.137279 -403.178666  31.588 -1924.843697 -1937.561422 -1948.823326 -1788.915835
42069    gdb_42070                  C1CC=CCOC=NC1       2.05791    1.915170    1.144430   2.0242   81.66 -0.2490 -0.0021  0.2470  1105.5753  0.173128 -403.143824 -403.135761 -403.134816 -403.176214  31.660 -1923.300652 -1936.016495 -1947.277771 -1787.377183
42070    gdb_42071                  C1CC=CCOCC=C1       2.05112    1.789200    1.097560   1.7432   85.45 -0.2460  0.0096  0.2556  1153.2117  0.185141 -387.079375 -387.071210 -387.070266 -387.111673  32.602 -2031.462496 -2045.003513 -2056.858413 -1889.103922
42071    gdb_42072                  C1CN=COCOC=N1       2.14374    2.125680    1.210680   2.1167   70.54 -0.2542 -0.0052  0.2491  1008.5856  0.137668 -455.128326 -455.120674 -455.119730 -455.160474  28.975 -1628.638114 -1638.944949 -1648.427865 -1512.055099
42072    gdb_42073                  C1COCC=CCC#C1       2.43327    1.638520    1.102020   0.9759   82.82 -0.2306 -0.0014  0.2293  1120.6429  0.160751 -385.841466 -385.833220 -385.832276 -385.873972  31.933 -1882.515077 -1894.228160 -1904.897068 -1753.657987
42073    gdb_42074                  C1COCC#CCC=C1       2.48492    1.593490    1.087360   1.3731   83.06 -0.2327  0.0066  0.2393  1133.7969  0.160712 -385.840944 -385.832726 -385.831782 -385.873474  31.801 -1882.187518 -1893.918171 -1904.587079 -1753.345487
42074    gdb_42075                  C1CCC#CCC=CC1       2.33668    1.568120    1.057800   0.8728   89.97 -0.2288  0.0155  0.2443  1193.5167  0.184726 -349.929765 -349.921276 -349.920332 -349.962435  33.458 -2074.256727 -2087.595059 -2099.449959 -1932.387610
42075    gdb_42076                  C1CC#CCN=COC1       2.64157    1.663070    1.133300   2.9020   79.42 -0.2341  0.0060  0.2401  1081.6140  0.149046 -401.908428 -401.900394 -401.899450 -401.940716  30.801 -1775.930164 -1786.887098 -1796.963010 -1653.313650
42076    gdb_42077                  C1OCC#CCN=CO1       2.78977    1.710110    1.176160   2.0154   72.20 -0.2483 -0.0074  0.2409  1018.2053  0.125302 -437.825901 -437.818185 -437.817241 -437.857952  29.054 -1587.810496 -1597.189245 -1606.079165 -1478.160200
42077    gdb_42078               C1CC2(CO1)CC=CC2       3.52350    1.243830    1.195990   1.5568   82.06 -0.2392  0.0257  0.2649  1138.4579  0.185054 -387.107269 -387.099338 -387.098393 -387.140221  30.941 -2048.966232 -2062.654086 -2074.508358 -1907.018049
42078    gdb_42079               C1CC2(CO1)CN=CO2       3.86197    1.257760    1.224090   1.0627   70.93 -0.2514  0.0203  0.2717  1069.0091  0.149865 -439.103732 -439.096165 -439.095221 -439.136654  28.356 -1761.809329 -1773.058682 -1783.134594 -1639.334632
42079    gdb_42080               C1CCC2(C1)CC=CC2       3.35264    1.220890    1.189890   0.1488   88.87 -0.2334  0.0316  0.2650  1188.8367  0.208836 -351.187171 -351.178978 -351.178034 -351.220253  32.678 -2235.438689 -2250.739869 -2263.780761 -2080.457144
42080    gdb_42081               C1CCC2(C1)CN=CO2       3.69887    1.239790    1.205260   2.0789   77.91 -0.2419  0.0297  0.2716  1123.1064  0.173737 -403.186705 -403.178834 -403.177889 -403.221744  30.008 -1950.208866 -1963.045190 -1974.306466 -1815.947668
42081    gdb_42082               C1COC2(C1)CC=CC2       3.59960    1.245350    1.197350   1.3649   82.59 -0.2348  0.0285  0.2632  1144.1458  0.184645 -387.113943 -387.106020 -387.105075 -387.146890  31.243 -2053.154227 -2066.847101 -2078.701374 -1911.202906
42082    gdb_42083               C1COC2(C1)CN=CO2       3.87111    1.296430    1.267840   2.9081   71.06 -0.2519  0.0263  0.2782  1057.8276  0.150153 -439.117788 -439.110323 -439.109379 -439.150635  28.329 -1770.629595 -1781.942955 -1792.018867 -1648.107835
42083    gdb_42084               C1COC2(O1)CC=CC2       3.78468    1.282590    1.244090   0.9962   76.05 -0.2394  0.0289  0.2683  1088.3696  0.160406 -423.041857 -423.034105 -423.033161 -423.075113  29.766 -1871.586381 -1883.608826 -1894.277734 -1742.943898
42084    gdb_42085               C1OCC2(CC=CC2)O1       3.76470    1.261100    1.214410   1.0611   75.39 -0.2433  0.0215  0.2648  1093.4830  0.161022 -423.036711 -423.029066 -423.028122 -423.069437  29.428 -1868.357219 -1880.446808 -1891.115716 -1739.382157
42085    gdb_42086               C1CC2(CCC=C2)CO1       3.67709    1.170560    1.139040   1.5574   83.54 -0.2326  0.0252  0.2578  1181.1176  0.185203 -387.107404 -387.099460 -387.098516 -387.141203  30.963 -2049.050946 -2062.730642 -2074.585542 -1907.634263
42086    gdb_42087               C1CC2(CO1)COC=N2       3.83877    1.237770    1.202810   1.1093   71.42 -0.2434  0.0172  0.2606  1081.1275  0.150383 -439.100669 -439.093117 -439.092173 -439.133970  28.138 -1759.887269 -1771.146035 -1781.221947 -1637.650398
42087    gdb_42088               C1CC2(CO1)OCC=C2       3.79119    1.239530    1.202020   2.3611   77.12 -0.2329  0.0115  0.2444  1107.2687  0.160590 -423.032328 -423.024505 -423.023561 -423.065709  29.735 -1865.606847 -1877.584739 -1888.253647 -1737.042803
42088    gdb_42089               C1OCC2(CCC=C2)O1       3.82005    1.224890    1.195370   1.4511   76.83 -0.2423  0.0170  0.2593  1116.3883  0.160930 -423.038001 -423.030219 -423.029275 -423.071133  29.570 -1869.166706 -1881.170326 -1891.839234 -1740.446412
42089    gdb_42090               C1CCC2(C1)CCC=C2       3.38291    1.196640    1.170910   0.1245   90.16 -0.2319  0.0295  0.2614  1210.3057  0.208898 -351.187491 -351.179176 -351.178232 -351.220836  32.825 -2235.639492 -2250.864115 -2263.905007 -2080.822982
42090    gdb_42091               C1CCC2(C1)COC=N2       3.59845    1.234800    1.227150   1.3064   78.26 -0.2431  0.0259  0.2689  1119.3618  0.173966 -403.183088 -403.175116 -403.174172 -403.217174  30.005 -1947.939166 -1960.712111 -1971.974015 -1813.079951
42091    gdb_42092               C1CCC2(C1)C=CCO2       3.57726    1.245620    1.206660   1.2600   84.15 -0.2252  0.0197  0.2450  1148.7288  0.184392 -387.114087 -387.105987 -387.105043 -387.147654  31.456 -2053.244589 -2066.826393 -2078.681293 -1911.682323
42092    gdb_42093               C1COC2(C1)CCC=C2       3.62498    1.218970    1.191810   1.2957   84.23 -0.2325  0.0247  0.2572  1162.4533  0.184708 -387.114814 -387.106804 -387.105860 -387.147983  31.334 -2053.700788 -2067.339068 -2079.193968 -1911.888774
42093    gdb_42094               C1COC2(C1)OCC=C2       3.80796    1.271880    1.245340   1.1978   77.05 -0.2452  0.0138  0.2591  1096.9773  0.160829 -423.045762 -423.038090 -423.037145 -423.078619  29.682 -1874.036803 -1886.109449 -1896.777729 -1745.143945
42094    gdb_42095               C1CC2(C=C1)OCCO2       3.81152    1.260550    1.226630   0.5447   77.39 -0.2440  0.0185  0.2625  1106.1392  0.160653 -423.042555 -423.034755 -423.033811 -423.075878  29.766 -1872.024382 -1884.016706 -1894.685614 -1743.423942
42095    gdb_42096                  C1COCC12CCOC2       3.49873    1.217550    1.143720   2.4329   77.07 -0.2507  0.0790  0.3297  1162.5477  0.185293 -424.233857 -424.225711 -424.224767 -424.267605  30.766 -1991.725489 -2005.277801 -2017.132701 -1850.020779
42096    gdb_42097                C1CC2(CO1)COCO2       3.74644    1.212830    1.158150   1.4930   70.32 -0.2487  0.0841  0.3327  1122.3165  0.161260 -460.162629 -460.154828 -460.153884 -460.196166  29.230 -1810.696045 -1822.687114 -1833.356022 -1681.973869
42097    gdb_42098                  C1COCC12OCCO2       3.74212    1.218750    1.210100   2.4922   70.75 -0.2430  0.0878  0.3308  1112.7310  0.160641 -460.166071 -460.158111 -460.157167 -460.200234  29.592 -1812.855931 -1824.747226 -1835.416134 -1684.526575
42098    gdb_42099                C1CCC2(C1)CCCC2       3.12101    1.194750    1.155430   0.0210   90.62 -0.2944  0.0685  0.3628  1250.4997  0.232893 -352.393589 -352.384846 -352.383902 -352.427678  34.267 -2364.625222 -2381.358377 -2395.585261 -2196.904616
42099    gdb_42100                C1CCC2(C1)CCCO2       3.39002    1.214860    1.153840   1.2677   84.66 -0.2385  0.0806  0.3191  1210.0082  0.208643 -388.321931 -388.313517 -388.312573 -388.356664  32.744 -2183.325949 -2198.487822 -2211.528714 -2029.124398
42100    gdb_42101                C1CCC2(C1)CCOC2       3.28714    1.199260    1.153660   1.7293   83.69 -0.2373  0.0676  0.3048  1204.4518  0.208721 -388.313393 -388.304718 -388.303774 -388.348695  32.671 -2177.968277 -2192.966370 -2206.007262 -2024.123778
42101    gdb_42102                C1CCC2(C1)COCO2       3.60782    1.193420    1.139210   1.2724   77.50 -0.2453  0.0826  0.3279  1176.6657  0.184952 -424.244803 -424.236774 -424.235830 -424.278371  30.951 -1998.594202 -2012.219933 -2024.074833 -1856.776541
42102    gdb_42103                C1CCC2(C1)OCCO2       3.57152    1.245460    1.180960   0.8053   78.00 -0.2412  0.0881  0.3293  1157.1480  0.184603 -424.250297 -424.242201 -424.241257 -424.284050  31.232 -2002.041737 -2015.625424 -2027.480324 -1860.340164
42103    gdb_42104                C1CC2(CCCO2)OC1       3.49813    1.291500    1.223820   0.7419   77.32 -0.2504  0.0818  0.3322  1133.8545  0.185336 -424.256303 -424.248196 -424.247252 -424.290035  30.983 -2005.810556 -2019.387340 -2031.242240 -1864.095806
42104    gdb_42105                C1COC2(C1)CCOC2       3.51750    1.210390    1.193710   2.7107   77.65 -0.2358  0.0787  0.3145  1154.3829  0.184655 -424.240429 -424.232237 -424.231293 -424.274368  31.168 -1995.849478 -2009.372924 -2021.227824 -1854.264622
42105    gdb_42106                  C1CC=CC#CCCO1       2.38991    1.705010    1.099290   1.6363   86.04 -0.2147 -0.0175  0.1972  1117.2263  0.160720 -385.851204 -385.843032 -385.842087 -385.883548  31.787 -1888.625760 -1900.385279 -1911.053559 -1759.667013
42106    gdb_42107                  C1CCC=CC#CCC1       2.25887    1.628940    1.058500   1.2405   91.98 -0.2167 -0.0147  0.2020  1183.7097  0.185105 -349.934064 -349.925687 -349.924743 -349.966522  33.256 -2076.954389 -2090.363001 -2102.217901 -1934.952239
42107    gdb_42108                  C1COCC#CC=CC1       2.37130    1.692640    1.104020   1.2255   85.24 -0.2247 -0.0233  0.2014  1112.7211  0.161096 -385.848929 -385.840841 -385.839897 -385.881168  31.605 -1887.198177 -1899.010406 -1909.679314 -1758.173541
42108    gdb_42109                  C1CC#CC=CCOC1       2.31519    1.722800    1.098520   0.7245   84.63 -0.2260 -0.0277  0.1983  1114.6613  0.161030 -385.844800 -385.836655 -385.835711 -385.877122  31.773 -1884.607192 -1896.383654 -1907.052562 -1755.634640
42109    gdb_42110                  C1OCC=CC#CCO1       2.44303    1.787060    1.145740   1.3339   77.70 -0.2351 -0.0374  0.1977  1046.3016  0.137393 -421.766203 -421.758398 -421.757454 -421.798256  29.940 -1698.953635 -1709.165716 -1718.648632 -1582.927221
42110    gdb_42111                  C1COCCC=CC=C1       2.06281    1.772670    1.100630   1.0143   87.18 -0.2237 -0.0003  0.2234  1159.1323  0.184316 -387.084246 -387.075892 -387.074948 -387.116960  32.816 -2034.519092 -2047.941510 -2059.796410 -1892.421562
42111    gdb_42112                  C1CCC=CC=CCC1       1.99213    1.688150    1.061530   0.3266   93.39 -0.2275  0.0035  0.2311  1225.8756  0.208247 -351.164109 -351.155412 -351.154468 -351.197187  34.475 -2220.967077 -2235.951991 -2248.992884 -2065.983021
42112    gdb_42113                  C1CC=CC=CCOC1       2.09299    1.726940    1.095230   1.3455   86.19 -0.2336 -0.0100  0.2236  1159.6403  0.184422 -387.079532 -387.071152 -387.070208 -387.112243  32.871 -2031.561015 -2044.967117 -2056.822017 -1889.461602
42113    gdb_42114                  C1C=CC=CCOCO1       2.21748    1.794900    1.139740   2.2593   79.16 -0.2397 -0.0238  0.2159  1090.9001  0.160998 -423.005416 -422.997440 -422.996496 -423.037784  30.942 -1848.719325 -1860.601208 -1871.270116 -1719.519615
42114    gdb_42115                  C1COCC=CCC=C1       2.13122    1.723980    1.082240   1.3295   84.84 -0.2324 -0.0008  0.2316  1158.5343  0.184915 -387.074346 -387.066183 -387.065239 -387.106615  32.741 -2028.306753 -2041.849025 -2053.703925 -1885.929981
42115    gdb_42116                  C1CCC=CCC=CC1       2.02772    1.689720    1.049860   0.3045   92.28 -0.2273  0.0120  0.2393  1223.8680  0.208756 -351.160992 -351.152555 -351.151611 -351.193461  34.322 -2219.011131 -2234.159198 -2247.200090 -2063.644923
42116    gdb_42117                  C1CC=CCN=COC1       2.10629    1.880900    1.125200   2.4995   81.26 -0.2395  0.0013  0.2409  1114.1861  0.173167 -403.142075 -403.133954 -403.133010 -403.174598  31.675 -1922.203139 -1934.882586 -1946.144490 -1786.363128
42117    gdb_42118                  C1C=CCOCOC=N1       2.18033    1.975280    1.169510   1.7720   74.22 -0.2504 -0.0114  0.2389  1050.0583  0.149546 -439.065020 -439.057296 -439.056352 -439.097093  29.891 -1737.517200 -1748.668035 -1758.743947 -1614.509748
42118    gdb_42119                   C1COCOCCC#C1       2.33574    1.721610    1.081100   0.7407   78.67 -0.2396  0.0372  0.2768  1125.4273  0.160664 -422.985561 -422.977238 -422.976294 -423.018245  31.700 -1836.260134 -1847.924271 -1858.593179 -1707.258716
42119    gdb_42120                   C1CCOCCC#CC1       2.22436    1.639960    1.037090   1.4078   85.28 -0.2367  0.0435  0.2802  1195.6299  0.184360 -387.058305 -387.049664 -387.048719 -387.091215  33.457 -2018.240881 -2031.483204 -2043.337476 -1876.266343
42120    gdb_42121                   C1CCCC#CCCC1       2.11103    1.565570    0.996030   0.8465   91.54 -0.2394  0.0474  0.2867  1266.7237  0.208539 -351.139557 -351.130688 -351.129744 -351.172590  35.008 -2205.560476 -2220.437459 -2233.478351 -2050.548182
42121    gdb_42122                   C1CCC#CCOCC1       2.23111    1.605250    1.032290   1.4082   84.82 -0.2444  0.0253  0.2697  1198.1598  0.184597 -387.054256 -387.045677 -387.044733 -387.087065  33.361 -2015.700098 -2028.981326 -2040.836226 -1873.662180
42122    gdb_42123                   C1COCCOCC#C1       2.37589    1.655670    1.067790   2.0707   78.59 -0.2415  0.0217  0.2633  1134.6160  0.160288 -422.970117 -422.961768 -422.960824 -423.002766  31.856 -1826.568885 -1838.216707 -1848.885615 -1697.545504
42123    gdb_42124                   C1COCC#CCOC1       2.34733    1.658970    1.072830   0.1004   78.08 -0.2531  0.0043  0.2574  1128.5675  0.160546 -422.968291 -422.959966 -422.959022 -423.000924  31.798 -1825.423053 -1837.085936 -1847.754844 -1696.389633
42124    gdb_42125                   C1CC#CCCCOC1       2.17216    1.646200    1.033760   0.4090   84.61 -0.2372  0.0389  0.2761  1195.1583  0.184679 -387.053231 -387.044666 -387.043721 -387.086014  33.428 -2015.056901 -2028.346914 -2040.201186 -1873.002668
42125    gdb_42126                   C1CC#CCOCOC1       2.60060    1.573510    1.072810   0.9976   78.13 -0.2346  0.0243  0.2590  1133.7290  0.160688 -422.980358 -422.972061 -422.971117 -423.012992  31.661 -1832.995205 -1844.675657 -1855.344565 -1703.962411
42126    gdb_42127                   C1COCOCCC=C1       2.03814    1.833670    1.131050   0.1250   81.00 -0.2362  0.0229  0.2591  1139.0579  0.184798 -424.221090 -424.212801 -424.211857 -424.253826  32.374 -1983.714081 -1997.176659 -2009.031559 -1841.374332
42127    gdb_42128                   C1CCOCCC=CC1       1.87521    1.796340    1.078630   1.1481   87.55 -0.2328  0.0272  0.2600  1213.9391  0.208179 -388.288053 -388.279375 -388.278431 -388.321106  34.280 -2162.067199 -2177.063409 -2190.104301 -2006.811433
42128    gdb_42129                   C1CCCC=CCCC1       1.79546    1.709250    1.035500   0.2479   93.99 -0.2349  0.0258  0.2608  1284.4634  0.232187 -352.368285 -352.359340 -352.358396 -352.401426  35.972 -2348.746734 -2365.353132 -2379.580016 -2180.431250
42129    gdb_42130                   C1CCCOC=NCC1       2.07854    1.748460    1.112520   2.3334   82.92 -0.2425  0.0151  0.2576  1166.6800  0.196907 -404.352258 -404.343794 -404.342850 -404.385051  33.186 -2053.752243 -2067.993560 -2080.441456 -1904.710698
42130    gdb_42131                   C1CCOCOC=NC1       2.17517    1.813000    1.154070   2.3304   76.05 -0.2477  0.0140  0.2617  1103.2538  0.173123 -440.278828 -440.270635 -440.269691 -440.311563  31.450 -1871.341025 -1883.974663 -1895.236567 -1735.378022
42131    gdb_42132                   C1CCC=CCOCC1       1.86744    1.793700    1.076830   1.2339   87.30 -0.2365  0.0109  0.2475  1212.8480  0.208284 -388.286243 -388.277607 -388.276663 -388.319168  34.301 -2160.931408 -2175.953973 -2188.994865 -2005.595320
42132    gdb_42133                   C1COCCOCC=C1       1.95466    1.862330    1.123700   1.9816   80.83 -0.2355  0.0111  0.2466  1145.3804  0.184074 -424.202789 -424.194398 -424.193454 -424.235613  32.697 -1972.230039 -1985.628611 -1997.483511 -1829.945511
42133    gdb_42134                   C1COCC=CCOC1       1.94421    1.849550    1.109250   1.0444   80.19 -0.2431 -0.0060  0.2371  1148.4193  0.184502 -424.200130 -424.191745 -424.190801 -424.232910  32.703 -1970.561493 -1983.963830 -1995.818730 -1828.249354
42134    gdb_42135                   C1CC=CCCCOC1       1.86383    1.768710    1.068490   1.0895   87.09 -0.2355  0.0193  0.2548  1216.5892  0.208250 -388.284423 -388.275745 -388.274801 -388.317367  34.418 -2159.789342 -2174.785552 -2187.826444 -2004.465176
42135    gdb_42136                   C1COCCN=COC1       2.13158    1.866940    1.164520   2.5005   76.88 -0.2318  0.0112  0.2431  1097.0160  0.172501 -440.270863 -440.262629 -440.261685 -440.303474  31.710 -1866.342915 -1878.950826 -1890.212730 -1730.302102
42136    gdb_42137                   C1CN=COCCOC1       2.02685    1.867880    1.145500   1.1748   76.16 -0.2509  0.0033  0.2542  1105.6592  0.172587 -440.263918 -440.255617 -440.254673 -440.296718  31.858 -1861.984865 -1874.550733 -1885.812637 -1726.062651
42137    gdb_42138                   C1CC=CCOCOC1       1.95668    1.846210    1.111630   2.0724   80.15 -0.2425  0.0027  0.2452  1146.5371  0.184614 -424.210003 -424.201664 -424.200720 -424.242737  32.599 -1976.756889 -1990.188092 -2002.042992 -1834.415885
42138    gdb_42139                    C1CCCCCCCC1       1.68513    1.684390    0.967590   0.0004   94.66 -0.2948  0.0834  0.3782  1362.7600  0.256285 -353.570421 -353.561255 -353.560311 -353.603580  37.439 -2475.246274 -2493.491098 -2508.903974 -2293.571123
42139    gdb_42140                    C1CCCCOCCC1       1.80325    1.741830    1.015640   1.0043   88.41 -0.2444  0.0835  0.3279  1283.1338  0.232062 -389.494411 -389.485436 -389.484492 -389.527542  35.872 -2291.216082 -2307.803027 -2322.029911 -2122.638299
42140    gdb_42141                    C1CCCOCOCC1       1.88845    1.767260    1.041480   2.0734   81.07 -0.2468  0.0785  0.3253  1221.2672  0.208710 -425.415268 -425.406638 -425.405694 -425.448138  34.056 -2105.219904 -2120.245607 -2133.286499 -1949.593279
42141    gdb_42142                    C1CCOCCCOC1       1.86733    1.788440    1.042980   1.3920   81.32 -0.2391  0.0792  0.3183  1219.5707  0.208161 -425.408339 -425.399612 -425.398667 -425.441358  34.310 -2100.871894 -2115.836729 -2128.876993 -1945.338768
42142    gdb_42143                    C1CCOCCOCC1       1.81837    1.762550    1.020100   1.4557   80.49 -0.2372  0.0776  0.3148  1234.2606  0.208279 -425.398486 -425.389778 -425.388834 -425.431451  34.369 -2094.689048 -2109.665805 -2122.706697 -1939.122037
42143    gdb_42144                    C1COCCOCCO1       1.91863    1.916980    1.088070   2.8958   76.10 -0.2376  0.0752  0.3127  1154.4896  0.183669 -461.327327 -461.318866 -461.317922 -461.360154  32.637 -1913.702902 -1927.056921 -1938.911821 -1771.164233
42144    gdb_42145                    C1COCCOCOC1       2.00090    1.884610    1.107260   0.9704   75.58 -0.2471  0.0934  0.3405  1139.7176  0.184568 -461.345860 -461.337521 -461.336576 -461.378506  32.367 -1925.332526 -1938.763102 -1950.617374 -1782.680278
42145    gdb_42146               C#CC(=O)C#CC1CC1       3.54548    0.738680    0.642110   4.5893   89.23 -0.2626 -0.0739  0.1887  1694.6950  0.110306 -383.422911 -383.413821 -383.412876 -383.458323  31.942 -1620.553288 -1628.182542 -1636.478839 -1520.261662
42146    gdb_42147               O=C(C#C)C#CC1CN1       3.59691    0.740790    0.642340   3.6194   86.00 -0.2605 -0.0836  0.1769  1662.1432  0.099076 -399.459768 -399.450815 -399.449871 -399.495216  30.931 -1495.077216 -1501.903258 -1509.607186 -1401.185554
42147    gdb_42148               O=C(C#C)C#CC1CO1       3.71658    0.725090    0.632020   2.7736   80.61 -0.2760 -0.0876  0.1884  1665.1735  0.086088 -419.336627 -419.327757 -419.326812 -419.372150  30.194 -1430.076068 -1436.065642 -1443.175946 -1342.969034
42148    gdb_42149               C1CC1C#CC(=O)C#N       3.57089    0.743190    0.646260   6.0576   84.61 -0.2837 -0.1004  0.1833  1659.7168  0.099692 -399.523571 -399.514784 -399.513839 -399.558800  30.122 -1535.114172 -1542.044382 -1549.747682 -1441.085086
42149    gdb_42150               O=C(C#N)C#CC1CN1       3.62241    0.745240    0.646480   4.3121   81.69 -0.2770 -0.1105  0.1665  1627.5846  0.088419 -415.559337 -415.550690 -415.549746 -415.594531  29.132 -1408.953488 -1415.082368 -1422.193300 -1321.279813
42150    gdb_42151               O=C(C#N)C#CC1CO1       3.75735    0.726220    0.634260   4.9250   75.68 -0.3024 -0.1158  0.1866  1634.8308  0.075464 -435.434981 -435.426422 -435.425478 -435.470237  28.391 -1343.189917 -1348.485466 -1355.003402 -1262.292712
42151    gdb_42152                C#CCC#CC(=O)C#C       3.17699    0.743620    0.604800   3.3177   82.49 -0.2719 -0.0825  0.1894  1706.8788  0.084898 -382.193065 -382.183529 -382.182584 -382.229624  32.626 -1476.665474 -1482.237754 -1489.348058 -1390.464563
42152    gdb_42153                C#CC(=O)C#CCC#N       3.22419    0.739080    0.603480   0.6577   77.36 -0.2849 -0.0949  0.1901  1678.9693  0.074596 -398.297735 -398.288575 -398.287630 -398.333963  30.560 -1393.742670 -1398.661713 -1405.179021 -1313.711427
42153    gdb_42154                C#CCC#CC(=O)C#N       3.21032    0.746460    0.607880   4.8662   77.41 -0.2911 -0.1110  0.1801  1675.1269  0.074254 -398.291935 -398.282704 -398.281760 -398.328309  30.794 -1390.103117 -1394.977607 -1401.495543 -1310.163491
42154    gdb_42155              C(C#CC(=O)C#N)C#N       3.29503    0.733230    0.601980   4.7350   72.16 -0.3187 -0.1244  0.1943  1659.1237  0.063898 -414.394556 -414.385679 -414.384735 -414.430807  28.796 -1305.894547 -1310.101995 -1316.026935 -1232.255111
42155    gdb_42156             N=C(C(=O)C#C)N1CC1       3.83576    1.129440    0.900700   2.2827   76.34 -0.2523 -0.0812  0.1711  1238.3846  0.110725 -416.748570 -416.739793 -416.738849 -416.782709  31.333 -1527.356278 -1535.180688 -1543.477612 -1425.649620
42156    gdb_42157             N=C(C(=O)C#N)N1CC1       3.84909    1.125610    0.900240   5.8862   71.01 -0.2724 -0.1090  0.1634  1216.0947  0.100095 -432.848451 -432.839951 -432.839007 -432.882421  29.585 -1441.428334 -1448.537383 -1456.241311 -1345.993000
42157    gdb_42158             C#CC(=O)C(=O)C1CC1       3.92866    1.006070    0.854070   0.5902   75.10 -0.2516 -0.1000  0.1516  1318.1432  0.109847 -420.601336 -420.592377 -420.591432 -420.636163  31.626 -1595.840728 -1603.551559 -1611.847855 -1494.925986
42158    gdb_42159             O=C(C#C)C(=O)C1CN1       3.96335    1.018400    0.861250   1.8412   71.95 -0.2614 -0.1101  0.1513  1283.3799  0.098784 -436.638970 -436.630212 -436.629268 -436.673549  30.513 -1470.852231 -1477.800010 -1485.503938 -1376.159240
42159    gdb_42160             O=C(C#C)C(=O)C1CO1       4.06876    1.003710    0.850370   1.6910   67.35 -0.2593 -0.1131  0.1462  1278.4769  0.085520 -456.511688 -456.502898 -456.501953 -456.546669  29.991 -1403.252569 -1409.291715 -1416.402020 -1315.549401
42160    gdb_42161             C#CC(=O)C(=O)N1CC1       3.88463    1.127200    0.895440   1.1661   72.17 -0.2533 -0.0932  0.1601  1228.7961  0.098284 -436.646025 -436.637192 -436.636248 -436.680578  30.646 -1475.279307 -1482.180023 -1489.883951 -1380.570001
42161    gdb_42162             C1CC1C(=O)C(=O)C#N       3.95916    1.001260    0.851920   4.6497   69.69 -0.2791 -0.1290  0.1501  1297.0938  0.099168 -436.699311 -436.690636 -436.689692 -436.733928  29.898 -1508.716751 -1515.716614 -1523.420542 -1414.047606
42162    gdb_42163             O=C(C#N)C(=O)C1CN1       3.99036    1.012980    0.858950   3.1250   66.77 -0.2820 -0.1391  0.1429  1262.8912  0.088051 -452.735780 -452.727298 -452.726354 -452.770168  28.813 -1382.997206 -1389.228997 -1396.339929 -1294.561735
42163    gdb_42164             O=C(C#N)C(=O)C1CO1       4.09571    0.998250    0.848060   3.7524   61.98 -0.2861 -0.1429  0.1432  1257.9427  0.074803 -472.607973 -472.599464 -472.598520 -472.642730  28.281 -1315.068101 -1320.394398 -1326.912334 -1233.601745
42164    gdb_42165             C1CN1C(=O)C(=O)C#N       3.90007    1.121600    0.893200   5.2990   66.76 -0.2802 -0.1228  0.1573  1208.5014  0.087634 -452.743894 -452.735339 -452.734395 -452.778270  28.913 -1388.088814 -1394.274797 -1401.385729 -1299.645813
42165    gdb_42166              C#CC(C#C)C(=O)C#C       2.34691    1.358370    0.936280   2.7096   77.06 -0.2637 -0.0705  0.1933  1197.0574  0.083630 -382.181644 -382.172104 -382.171160 -382.216750  33.686 -1469.498694 -1475.068464 -1482.179396 -1382.386012
42166    gdb_42167              O=C(C#C)C(C#C)C#N       1.76359    1.449340    1.232150   3.1386   71.35 -0.2853 -0.0901  0.1952  1099.1240  0.073493 -398.286561 -398.277394 -398.276449 -398.321501  31.474 -1386.730884 -1391.645535 -1398.162843 -1305.891410
42167    gdb_42168              C#CC(=O)C(C#N)C#N       2.39179    1.403090    0.932190   5.2038   67.11 -0.3142 -0.1060  0.2082  1144.4799  0.062809 -414.386603 -414.377784 -414.376839 -414.421382  29.621 -1300.903968 -1305.147811 -1311.072124 -1226.340839
42168    gdb_42169              C#CC(C#C)C(=O)C#N       2.37904    1.366020    0.937480   3.0623   71.75 -0.2857 -0.0988  0.1869  1170.7037  0.073041 -398.279767 -398.270537 -398.269593 -398.314643  31.825 -1382.467588 -1387.342705 -1393.860641 -1301.587953
42169    gdb_42170              O=C(C#N)C(C#C)C#N       2.39894    1.373980    0.935350   4.0787   66.84 -0.3111 -0.1185  0.1926  1150.1053  0.062611 -414.380336 -414.371460 -414.370516 -414.415046  29.809 -1296.971369 -1301.179445 -1307.104385 -1222.364942
42170    gdb_42171             C#CC(=O)C1(CC1)C#C       2.15909    1.682700    1.020240   2.1746   79.67 -0.2541 -0.0631  0.1910  1130.8631  0.108976 -383.421125 -383.412119 -383.411174 -383.455148  33.259 -1619.432557 -1627.114522 -1635.410818 -1518.269321
42171    gdb_42172             C#CC(=O)C1(CC1)C#N       2.18938    1.693740    1.031000   1.2568   74.58 -0.2854 -0.0793  0.2061  1102.2028  0.098797 -399.527531 -399.518895 -399.517951 -399.561389  31.034 -1537.599108 -1544.624071 -1552.327999 -1442.709707
42172    gdb_42173             O=C(C#C)C1(CN1)C#C       2.15261    1.697760    1.038720   2.5634   76.35 -0.2573 -0.0751  0.1822  1104.4172  0.097825 -399.458846 -399.450044 -399.449100 -399.492591  32.135 -1494.498652 -1501.419449 -1509.123377 -1399.538343
42173    gdb_42174             O=C(C#C)C1(CN1)C#N       2.18364    1.711450    1.047770   2.8243   71.32 -0.2883 -0.0920  0.1963  1076.4647  0.087556 -415.563443 -415.555005 -415.554061 -415.597000  29.991 -1411.530040 -1417.790070 -1424.901002 -1322.829133
42174    gdb_42175             O=C(C#C)C1(CO1)C#C       3.02599    1.363890    1.011630   2.4530   72.47 -0.2690 -0.0730  0.1960  1110.2054  0.084661 -419.333079 -419.324274 -419.323329 -419.366955  31.613 -1427.849666 -1433.880028 -1440.990332 -1339.709125
42175    gdb_42176             O=C(C#C)C1(CO1)C#N       2.22447    1.714980    1.035670   2.2225   66.94 -0.2954 -0.0968  0.1985  1065.7395  0.074299 -435.434433 -435.425983 -435.425039 -435.468373  29.489 -1342.846042 -1348.209989 -1354.727925 -1261.123035
42176    gdb_42177             C#CC1(CC1)C(=O)C#N       2.17360    1.691140    1.026420   4.1996   74.53 -0.2703 -0.0902  0.1801  1105.5053  0.098390 -399.521073 -399.512359 -399.511415 -399.554959  31.424 -1533.546655 -1540.522672 -1548.226600 -1438.674824
42177    gdb_42178             C1CC1(C#N)C(=O)C#N       2.20654    1.683000    1.030600   5.0386   69.38 -0.3163 -0.1083  0.2080  1083.3619  0.088090 -415.623621 -415.615263 -415.614319 -415.657331  29.320 -1449.292276 -1455.602507 -1462.713439 -1360.687378
42178    gdb_42179             O=C(C#N)C1(CN1)C#C       2.16867    1.706250    1.044450   2.7001   71.38 -0.2756 -0.1028  0.1728  1079.4270  0.087171 -415.557029 -415.548510 -415.547566 -415.590661  30.341 -1407.505197 -1413.714399 -1420.825331 -1318.851353
42179    gdb_42180             O=C(C#N)C1(CN1)C#N       2.19912    1.699060    1.048470   4.4261   66.29 -0.3097 -0.1216  0.1881  1057.7528  0.076760 -431.657681 -431.649501 -431.648557 -431.691152  28.324 -1322.061062 -1327.593808 -1334.111744 -1239.683563
42180    gdb_42181             O=C(C#N)C1(CO1)C#C       3.05389    1.370010    1.014070   3.8824   67.21 -0.2909 -0.1018  0.1891  1085.5490  0.074059 -435.431688 -435.423185 -435.422241 -435.465375  29.802 -1341.123530 -1346.454219 -1352.972155 -1259.241763
42181    gdb_42182             O=C(C#N)C1(CO1)C#N       3.05287    1.376300    1.016790   3.0859   61.85 -0.3256 -0.1222  0.2034  1061.9615  0.063590 -451.530936 -451.522752 -451.521808 -451.564470  27.856 -1254.798372 -1259.440056 -1265.364996 -1179.197970
42182    gdb_42183            O=C(C#C)C12CC(C1)C2       3.05369    1.320690    1.082110   2.9927   80.21 -0.2563 -0.0601  0.1962  1134.3079  0.135321 -384.615802 -384.607740 -384.606796 -384.649079  30.511 -1741.251506 -1751.302945 -1760.785861 -1626.249187
42183    gdb_42184            O=C(C#C)C12CC(C1)N2       3.09938    1.337100    1.095810   1.9446   76.91 -0.2490 -0.0667  0.1823  1109.2603  0.123648 -400.647371 -400.639359 -400.638414 -400.680892  29.894 -1612.457167 -1621.650801 -1630.540093 -1503.985333
42184    gdb_42185            O=C(C#C)C12CC(C1)O2       3.12698    1.353530    1.110950   1.7851   73.44 -0.2498 -0.0709  0.1789  1087.0942  0.110208 -420.524470 -420.516403 -420.515458 -420.559492  29.638 -1547.606621 -1555.877190 -1564.173487 -1446.814243
42185    gdb_42186            O=C(C#C)C12CN(C1)C2       3.12773    1.302470    1.067770   2.4886   76.04 -0.2328 -0.0696  0.1631  1123.8331  0.123641 -400.636820 -400.628823 -400.627879 -400.670259  29.724 -1605.836319 -1615.039366 -1623.929286 -1497.313030
42186    gdb_42187            O=C(C#N)C12CC(C1)C2       3.06805    1.323940    1.086430   3.9421   75.07 -0.2854 -0.0880  0.1975  1109.7686  0.124742 -400.716647 -400.708864 -400.707920 -400.749830  28.736 -1655.928480 -1665.265814 -1674.155734 -1547.244549
42187    gdb_42188            O=C(C#N)C12CC(C1)N2       3.13098    1.334940    1.098470   4.4456   71.66 -0.2660 -0.0956  0.1704  1086.4931  0.113060 -416.746841 -416.739122 -416.738178 -416.780183  28.119 -1526.271315 -1534.759630 -1543.056554 -1424.064532
42188    gdb_42189            O=C(C#N)C12CC(C1)O2       3.15676    1.354380    1.114540   4.6595   68.04 -0.2683 -0.1007  0.1676  1063.5866  0.099613 -436.622817 -436.615066 -436.614122 -436.656794  27.872 -1460.716078 -1468.295759 -1475.999687 -1365.645327
42189    gdb_42190            O=C(C#N)C12CN(C1)C2       3.14472    1.303280    1.070710   2.0745   70.97 -0.2523 -0.0985  0.1538  1100.3834  0.112972 -416.736368 -416.728633 -416.727689 -416.769743  28.002 -1519.699414 -1528.177688 -1536.474612 -1417.513338
42190    gdb_42191              O=C(C#C)C12CC1CC2       2.93227    1.358760    1.028500   2.9982   81.78 -0.2545 -0.0561  0.1985  1157.4783  0.134747 -384.643445 -384.635075 -384.634131 -384.676819  31.524 -1758.597738 -1768.455904 -1777.938820 -1643.656287
42191    gdb_42192              O=C(C#C)C12CC1CO2       2.97452    1.431760    1.067630   2.4021   74.84 -0.2487 -0.0648  0.1839  1095.7009  0.110447 -420.554773 -420.546643 -420.545699 -420.588008  30.009 -1566.622027 -1574.853062 -1583.149986 -1464.708290
42192    gdb_42193              O=C(C#C)C12CC1OC2       3.00067    1.368370    1.025310   2.0261   74.50 -0.2538 -0.0643  0.1895  1116.4628  0.110597 -420.555572 -420.547476 -420.546532 -420.588695  29.960 -1567.123406 -1575.375777 -1583.672701 -1465.139389
42193    gdb_42194              O=C(C#C)C12CCC1N2       3.21687    1.321000    1.033840   2.8992   77.49 -0.2558 -0.0568  0.1989  1140.1091  0.123249 -400.683709 -400.675453 -400.674509 -400.717022  30.697 -1635.259589 -1644.300111 -1653.190031 -1526.657233
42194    gdb_42195              O=C(C#C)C12CCC1O2       3.03531    1.360800    1.027120   4.1762   74.16 -0.2658 -0.0705  0.1953  1125.5291  0.110187 -420.558782 -420.550587 -420.549643 -420.592254  30.118 -1569.137710 -1577.327958 -1585.624882 -1467.372693
42195    gdb_42196              O=C(C#C)C12CN1CC2       3.09847    1.371650    1.063190   2.5924   77.21 -0.2487 -0.0623  0.1864  1119.0596  0.123089 -400.677685 -400.669457 -400.668513 -400.710870  30.628 -1631.479474 -1640.537567 -1649.427487 -1522.796798
42196    gdb_42197              O=C(C#N)C12CC1CC2       2.92496    1.371270    1.034320   4.5215   76.59 -0.2788 -0.0820  0.1968  1130.3772  0.124251 -400.745178 -400.737118 -400.736174 -400.778330  29.701 -1673.831939 -1682.995453 -1691.885373 -1565.128555
42197    gdb_42198              O=C(C#N)C12CC1CN2       2.98512    1.397790    1.051090   5.3462   73.12 -0.2549 -0.0837  0.1712  1101.0740  0.112714 -416.780754 -416.772820 -416.771875 -416.813825  29.023 -1547.552028 -1555.905428 -1564.201724 -1445.175190
42198    gdb_42199              O=C(C#N)C12CC1CO2       2.98060    1.442760    1.073750   5.0293   69.71 -0.2696 -0.0927  0.1770  1069.5639  0.099850 -436.654720 -436.646895 -436.645951 -436.687762  28.231 -1480.735497 -1488.268743 -1495.972671 -1385.078025
42199    gdb_42200              O=C(C#N)C12CC1OC2       3.00053    1.378930    1.031440   3.2467   69.56 -0.2731 -0.0907  0.1824  1089.9247  0.099999 -436.655994 -436.648190 -436.647246 -436.688952  28.185 -1481.534944 -1489.081367 -1496.785295 -1385.824761
42200    gdb_42201              O=C(C#N)C12CCC1N2       3.24267    1.325130    1.038120   5.3895   72.49 -0.2822 -0.0834  0.1987  1114.7429  0.112653 -416.785020 -416.777057 -416.776113 -416.818155  28.918 -1550.228982 -1558.564184 -1566.861108 -1447.892304
42201    gdb_42202              O=C(C#N)C12CCC1O2       3.02372    1.373770    1.034330   4.0133   69.19 -0.2884 -0.0981  0.1903  1098.0318  0.099560 -436.658618 -436.650716 -436.649772 -436.691855  28.352 -1483.181527 -1490.666455 -1498.370383 -1387.646420
42202    gdb_42203              O=C(C#N)C12CN1CC2       3.11498    1.379790    1.069180   4.7732   72.15 -0.2689 -0.0892  0.1797  1092.9736  0.112471 -416.777973 -416.770024 -416.769080 -416.811030  28.863 -1545.806926 -1554.150913 -1562.447837 -1443.421302
42203    gdb_42204               C#CC(=O)C1=CCCC1       3.26165    1.145700    0.864730   3.2062   84.57 -0.2534 -0.0730  0.1804  1301.6960  0.135236 -384.687366 -384.678757 -384.677812 -384.721328  31.494 -1786.158560 -1795.866752 -1805.349041 -1671.586085
42204    gdb_42205               C#CC(=O)C1=CCOC1       3.34356    1.164270    0.872990   1.4549   77.52 -0.2468 -0.0842  0.1626  1247.3595  0.110926 -420.601692 -420.593205 -420.592260 -420.635845  29.894 -1596.064121 -1604.071136 -1612.367433 -1494.726438
42205    gdb_42206               C#CC(=O)C1=CNCC1       3.35187    1.156290    0.871400   4.9218   85.18 -0.2054 -0.0507  0.1546  1267.1125  0.124423 -400.740258 -400.731762 -400.730818 -400.773823  31.072 -1670.744595 -1679.634515 -1688.524435 -1562.300372
42206    gdb_42207               O=C(C#C)C1=NCCN1       3.54574    1.186580    0.901970   1.8828   76.52 -0.2297 -0.0837  0.1460  1229.3439  0.112776 -416.793712 -416.785445 -416.784501 -416.827086  29.867 -1555.683290 -1563.827729 -1572.124653 -1453.496587
42207    gdb_42208               C#CC(=O)C1=NCCO1       3.40181    1.244510    0.921680   4.3066   71.85 -0.2608 -0.0896  0.1711  1193.1826  0.099951 -436.664993 -436.656700 -436.655756 -436.699205  28.809 -1487.181897 -1494.421469 -1502.125397 -1392.258611
42208    gdb_42209             C1CC=C(C1)C(=O)C#N       3.28188    1.148050    0.867330   4.9377   79.23 -0.2736 -0.0994  0.1742  1275.4384  0.124685 -400.789028 -400.780724 -400.779780 -400.822826  29.661 -1701.348209 -1710.358611 -1719.248531 -1593.050196
42209    gdb_42210             C1C=C(CO1)C(=O)C#N       3.37928    1.162380    0.874340   3.7268   72.28 -0.2633 -0.1116  0.1517  1223.4166  0.100276 -436.701394 -436.693181 -436.692237 -436.735492  28.104 -1510.023852 -1517.313624 -1525.017552 -1415.029030
42210    gdb_42211               C1CNC=C1C(=O)C#N       3.36477    1.160850    0.874160   7.6247   79.85 -0.2227 -0.0717  0.1510  1240.1746  0.113877 -416.845148 -416.836877 -416.835932 -416.878734  29.296 -1587.959843 -1596.101772 -1604.398068 -1485.906171
42211    gdb_42212               O=C(C#N)C1=NCCN1       3.55999    1.189260    0.904230   5.4758   71.59 -0.2491 -0.1116  0.1375  1204.0193  0.102125 -432.892646 -432.884653 -432.883709 -432.925877  28.149 -1469.161094 -1476.588290 -1484.292218 -1373.262031
42212    gdb_42213             C1COC(=N1)C(=O)C#N       3.43714    1.245560    0.924840   4.8241   66.59 -0.2799 -0.1194  0.1605  1167.9283  0.089305 -452.763326 -452.755329 -452.754385 -452.797288  27.071 -1400.282568 -1406.818702 -1413.929634 -1311.579779
42213    gdb_42214              N=C(C#N)N1C2CC1C2       3.27228    1.338530    1.117570   5.8298   76.62 -0.2525 -0.0455  0.2070  1088.9231  0.125376 -396.863135 -396.855612 -396.854668 -396.895615  28.483 -1586.975909 -1596.475767 -1605.365687 -1477.490648
42214    gdb_42215              O=C(C#C)C1C2CC1C2       3.57798    1.176290    1.016480   2.7291   80.45 -0.2575 -0.0591  0.1985  1186.8635  0.135429 -384.610949 -384.603025 -384.602081 -384.644034  30.124 -1738.206205 -1748.344240 -1757.827157 -1623.083404
42215    gdb_42216              O=C(C#C)C1C2CC1O2       3.69870    1.155270    0.999890   2.0454   73.02 -0.2461 -0.0699  0.1762  1161.0466  0.110614 -420.520574 -420.512721 -420.511777 -420.553799  29.174 -1545.161846 -1553.566702 -1561.863626 -1443.241835
42216    gdb_42217              O=C(C#C)C1C2CN1C2       3.51310    1.235860    1.055610   1.8573   76.72 -0.2422 -0.0676  0.1746  1138.7109  0.123601 -400.632046 -400.624175 -400.623231 -400.665370  29.379 -1602.840591 -1612.122704 -1621.012624 -1494.245139
42217    gdb_42218              O=C(C#C)N1C2CC1C2       3.34020    1.306010    1.100930   3.8981   77.84 -0.2420 -0.0332  0.2088  1109.4427  0.123639 -400.661069 -400.653273 -400.652329 -400.693750  29.521 -1621.052785 -1630.381961 -1639.271881 -1512.053844
42218    gdb_42219              O=C(C#N)C1C2CC1C2       3.60743    1.171290    1.014090   3.9339   75.08 -0.2877 -0.0873  0.2004  1165.3787  0.124797 -400.711755 -400.704113 -400.703169 -400.744724  28.367 -1652.858706 -1662.284519 -1671.174439 -1544.040488
42219    gdb_42220              O=C(C#N)C1C2CC1O2       3.72852    1.149720    0.997240   2.3682   67.82 -0.2652 -0.0991  0.1661  1139.9707  0.099896 -436.619879 -436.612303 -436.611358 -436.652988  27.450 -1458.872456 -1466.561952 -1474.265252 -1363.257027
42220    gdb_42221              O=C(C#N)C1C2CN1C2       3.55513    1.228400    1.053170   4.3887   71.29 -0.2596 -0.0971  0.1625  1118.3880  0.112933 -416.731127 -416.723526 -416.722581 -416.764433  27.644 -1516.410639 -1524.972999 -1533.269296 -1414.181265
42221    gdb_42222              O=C(C#N)N1C2CC1C2       3.33550    1.304630    1.098970   5.4999   72.68 -0.2666 -0.0559  0.2107  1089.5919  0.113109 -416.763490 -416.755973 -416.755029 -416.796095  27.709 -1536.718713 -1545.333784 -1553.630708 -1434.049455
42222    gdb_42223              N=C(C#N)N1C2CCC12       3.51517    1.186480    0.939150   5.7605   77.68 -0.2527 -0.0501  0.2026  1211.3128  0.124717 -396.888308 -396.880361 -396.879417 -396.921350  29.440 -1602.772193 -1612.005988 -1620.895908 -1493.639592
42223    gdb_42224              O=C(C#C)C1C2CCC12       4.10968    1.093830    0.995960   2.6815   81.76 -0.2486 -0.0562  0.1924  1213.0681  0.135071 -384.635293 -384.627053 -384.626108 -384.668799  31.070 -1753.482284 -1763.422027 -1772.904315 -1638.623664
42224    gdb_42225              O=C(C#C)C1C2CCN12       4.17536    1.121020    1.016860   1.9937   79.32 -0.2438 -0.0676  0.1762  1175.8315  0.123295 -400.669684 -400.661582 -400.660638 -400.703078  30.231 -1626.458775 -1635.595933 -1644.485853 -1517.907248
42225    gdb_42226              O=C(C#C)C1C2COC12       4.15698    1.119140    1.024480   3.5504   75.04 -0.2439 -0.0576  0.1863  1156.7638  0.110948 -420.548223 -420.540251 -420.539307 -420.581415  29.466 -1562.511843 -1570.842025 -1579.138949 -1460.571123
42226    gdb_42227              O=C(C#C)N1C2CCC12       3.57499    1.166130    0.931830   3.7123   79.01 -0.2437 -0.0393  0.2044  1228.3664  0.123005 -400.685495 -400.677286 -400.676342 -400.718763  30.432 -1636.380320 -1645.450335 -1654.340255 -1527.749727
42227    gdb_42228              O=C(C#N)C1C2CCC12       4.10993    1.092660    0.994880   4.5227   76.13 -0.2751 -0.0833  0.1918  1188.7199  0.124464 -400.736793 -400.728847 -400.727903 -400.770159  29.271 -1668.570276 -1677.805326 -1686.695246 -1560.001179
42228    gdb_42229              O=C(C#N)C1C2CCN12       4.16704    1.121010    1.017750   3.8463   73.84 -0.2634 -0.0949  0.1686  1150.7788  0.112653 -416.769762 -416.761961 -416.761017 -416.802945  28.440 -1540.654449 -1549.091308 -1557.388232 -1438.347892
42229    gdb_42230              O=C(C#N)C1C2COC12       4.19730    1.117020    1.021800   4.9529   69.83 -0.2648 -0.0843  0.1805  1132.8352  0.100342 -436.649421 -436.641757 -436.640813 -436.682385  27.673 -1477.410327 -1485.044602 -1492.748530 -1381.703909
42230    gdb_42231              O=C(C#N)N1C2CCC12       3.57234    1.168680    0.934440   5.3439   73.87 -0.2680 -0.0632  0.2047  1203.7034  0.112491 -416.787303 -416.779394 -416.778449 -416.820429  28.603 -1551.661585 -1560.030672 -1568.326969 -1449.319259
42231    gdb_42232             N=C(C#C)N1CC(=O)C1       3.59470    1.068640    0.841410   1.3642   76.08 -0.2429 -0.0463  0.1965  1280.6955  0.110461 -416.764607 -416.756044 -416.755100 -416.798392  31.041 -1537.419640 -1545.378337 -1553.675261 -1435.490843
42232    gdb_42233             N=C(C#N)N1CC(=O)C1       3.65703    1.062660    0.839430   3.4143   70.88 -0.2653 -0.0635  0.2019  1259.7258  0.099952 -432.866681 -432.858399 -432.857455 -432.900435  29.172 -1452.867823 -1460.113669 -1467.817597 -1357.296947
42233    gdb_42234             N=C1CC(O1)C(=O)C#C       4.37127    0.989060    0.880350   4.2416   71.27 -0.2704 -0.0757  0.1948  1264.9966  0.098773 -436.652532 -436.644109 -436.643165 -436.686821  29.870 -1479.362508 -1486.520503 -1494.224431 -1384.487539
42234    gdb_42235             N=C1CC(O1)C(=O)C#N       4.37124    0.987570    0.878850   1.9934   66.02 -0.2908 -0.1053  0.1855  1241.9549  0.087998 -452.750191 -452.742044 -452.741100 -452.784275  28.185 -1392.040238 -1398.482245 -1405.593177 -1303.414004
42235    gdb_42236             C#CC(=O)C1CC(=O)C1       4.24033    0.921550    0.820420   3.7089   74.28 -0.2517 -0.0704  0.1813  1338.6394  0.109332 -420.610221 -420.601470 -420.600525 -420.645281  31.198 -1601.416146 -1609.257498 -1617.553795 -1500.647613
42236    gdb_42237             O=C(C#C)C1CC(=O)N1       4.10168    0.994010    0.877550   4.6291   70.25 -0.2591 -0.0755  0.1836  1259.1863  0.098868 -436.679192 -436.670644 -436.669700 -436.713452  30.363 -1496.091898 -1503.171454 -1510.875382 -1401.198732
42237    gdb_42238             O=C(C#C)C1CC(=O)O1       2.89592    1.281630    1.015200   1.7378   65.03 -0.2840 -0.0832  0.2008  1116.9774  0.086860 -456.558276 -456.550062 -456.549118 -456.592268  28.846 -1432.486958 -1438.887550 -1445.998482 -1344.163184
42238    gdb_42239             C#CC(=O)N1CC(=O)C1       3.74522    1.043960    0.829040   2.6333   71.64 -0.2634 -0.0523  0.2111  1279.5460  0.098307 -436.668688 -436.660118 -436.659174 -436.702933  30.160 -1489.500543 -1496.566294 -1504.270222 -1394.597964
42239    gdb_42240             C1C(CC1=O)C(=O)C#N       4.20124    0.925960    0.821200   1.5940   68.95 -0.2676 -0.0990  0.1686  1311.7878  0.098689 -436.709154 -436.700703 -436.699758 -436.743824  29.445 -1514.893322 -1522.033747 -1529.737048 -1420.257435
42240    gdb_42241             O=C(C#N)C1CC(=O)N1       4.19658    0.980330    0.870230   2.2113   65.34 -0.2767 -0.1044  0.1723  1243.1428  0.088103 -452.777107 -452.768805 -452.767861 -452.811285  28.694 -1408.930270 -1415.275013 -1422.385945 -1320.363022
42241    gdb_42242             O=C(C#N)C1CC(=O)O1       2.96693    1.270210    1.017540   3.9307   60.44 -0.3087 -0.1133  0.1954  1097.7449  0.076047 -472.654734 -472.646781 -472.645837 -472.688573  27.199 -1344.411050 -1350.086241 -1356.604177 -1262.368640
42242    gdb_42243             C1C(=O)CN1C(=O)C#N       3.79320    1.036910    0.822850   2.7129   66.59 -0.2884 -0.0729  0.2154  1262.3136  0.087686 -452.769383 -452.761028 -452.760084 -452.804369  28.397 -1404.083390 -1410.394876 -1417.505808 -1316.023170
42243    gdb_42244               N=C(C#C)N1CC1C#C       2.96991    1.214310    1.036800   2.9566   80.81 -0.2470 -0.0309  0.2160  1165.4813  0.109989 -379.565815 -379.556948 -379.556004 -379.599716  32.647 -1549.351724 -1557.120285 -1565.417209 -1447.751742
42244    gdb_42245               N=C(C#C)N1CC1C#N       3.05735    1.206010    1.029110   4.6375   75.68 -0.2672 -0.0462  0.2209  1146.3368  0.099531 -395.668750 -395.660217 -395.659273 -395.702530  30.629 -1465.340192 -1472.429161 -1480.133089 -1370.041655
42245    gdb_42246               N=C(C#N)N1CC1C#C       2.11559    1.628130    1.134630   5.2307   74.99 -0.2656 -0.0545  0.2111  1075.7210  0.099503 -395.667838 -395.659303 -395.658359 -395.701511  30.662 -1464.767903 -1471.855617 -1479.559545 -1369.402223
42246    gdb_42247               N=C(C#N)N1CC1C#N       2.15848    1.600980    1.134810   6.5369   70.09 -0.2924 -0.0703  0.2221  1057.8975  0.089015 -411.768405 -411.760195 -411.759251 -411.801973  28.698 -1379.270430 -1385.672904 -1392.783836 -1290.216235
42247    gdb_42248               O=C(C#C)C1CC1C#C       2.84051    1.137520    1.000640   2.8814   81.15 -0.2522 -0.0616  0.1906  1217.6843  0.109295 -383.419313 -383.410324 -383.409380 -383.453572  32.799 -1618.295510 -1625.988143 -1634.285067 -1517.280366
42248    gdb_42249               O=C(C#C)C1CC1C#N       2.96437    1.126920    0.993720   5.9748   75.41 -0.2802 -0.0770  0.2031  1197.2197  0.099085 -399.524900 -399.516290 -399.515345 -399.559021  30.625 -1535.948132 -1542.989410 -1550.692711 -1441.223766
42249    gdb_42250               O=C(C#C)C1NC1C#C       2.92483    1.119830    0.990260   4.0859   77.51 -0.2549 -0.0655  0.1895  1210.3596  0.097729 -399.451009 -399.442127 -399.441183 -399.485400  31.928 -1489.580864 -1496.451460 -1504.155388 -1395.025926
42250    gdb_42251               O=C(C#C)C1NC1C#N       3.13458    1.102500    0.970280   6.9153   71.96 -0.2781 -0.0817  0.1964  1195.3547  0.087371 -415.554906 -415.546373 -415.545428 -415.589184  29.884 -1406.172995 -1412.373412 -1419.483716 -1317.924522
42251    gdb_42252               O=C(C#C)C1OC1C#C       2.89905    1.135100    1.015560   3.7029   73.17 -0.2693 -0.0748  0.1945  1180.4743  0.084897 -419.331589 -419.322804 -419.321860 -419.365909  31.114 -1426.914678 -1432.957590 -1440.068522 -1339.052750
42252    gdb_42253               O=C(C#C)C1OC1C#N       3.05113    1.124700    1.004040   5.9210   67.84 -0.2894 -0.0919  0.1975  1161.5136  0.074501 -435.433168 -435.424725 -435.423781 -435.467381  29.102 -1342.052243 -1347.420583 -1353.938519 -1260.500546
42253    gdb_42254               O=C(C#C)N1CC1C#C       3.03957    1.188620    1.023040   3.4711   76.92 -0.2603 -0.0459  0.2144  1165.7763  0.097723 -399.463822 -399.454993 -399.454049 -399.497809  31.742 -1497.621137 -1504.524991 -1512.228919 -1402.812685
42254    gdb_42255               O=C(C#C)N1CC1C#N       3.16126    1.182890    1.014120   5.5741   71.66 -0.2818 -0.0621  0.2197  1145.0211  0.087354 -415.566911 -415.558433 -415.557488 -415.600739  29.684 -1413.706241 -1419.941170 -1427.051475 -1325.175389
42255    gdb_42256               O=C(C#N)C1CC1C#C       2.86636    1.138650    0.997080   4.0337   75.82 -0.2695 -0.0889  0.1805  1193.6763  0.098731 -399.519773 -399.511097 -399.510153 -399.553828  30.954 -1532.730893 -1539.730756 -1547.434684 -1437.965111
42256    gdb_42257               O=C(C#N)C1CC1C#N       2.99572    1.124600    0.988520   5.6116   69.86 -0.3101 -0.1059  0.2041  1175.1657  0.088441 -415.623059 -415.614737 -415.613793 -415.657008  28.861 -1448.939616 -1455.272437 -1462.383369 -1360.484693
42257    gdb_42258               O=C(C#N)C1NC1C#C       2.92377    1.126030    0.992420   4.2586   72.21 -0.2750 -0.0938  0.1812  1183.2395  0.087103 -415.551073 -415.542492 -415.541547 -415.585274  30.117 -1403.767753 -1409.938049 -1417.048354 -1315.470962
42258    gdb_42259               O=C(C#N)C1NC1C#N       3.10939    1.107040    0.974510   5.9375   66.40 -0.3065 -0.1113  0.1952  1168.8182  0.076690 -431.652651 -431.644403 -431.643459 -431.686754  28.133 -1318.904691 -1324.394768 -1330.912704 -1236.923778
42259    gdb_42260               O=C(C#N)C1OC1C#C       2.90744    1.138710    1.015530   3.1022   67.96 -0.2900 -0.1042  0.1858  1155.4156  0.074219 -435.430107 -435.421611 -435.420666 -435.464258  29.343 -1340.131438 -1345.466520 -1351.983828 -1258.540836
42260    gdb_42261               O=C(C#N)C1OC1C#N       3.04408    1.127190    1.005620   4.2408   62.40 -0.3213 -0.1225  0.1987  1136.9603  0.063775 -451.529230 -451.521063 -451.520119 -451.563265  27.391 -1253.727841 -1258.380193 -1264.305133 -1178.441822
42261    gdb_42262               O=C(C#N)N1CC1C#C       3.07428    1.185720    1.015220   4.5005   71.66 -0.2797 -0.0710  0.2087  1146.3069  0.087177 -415.564508 -415.555969 -415.555024 -415.598385  29.912 -1412.198337 -1418.394988 -1425.505293 -1323.698233
42262    gdb_42263               O=C(C#N)N1CC1C#N       3.19799    1.177230    1.004350   4.9775   66.41 -0.3105 -0.0884  0.2221  1127.4094  0.076743 -431.665174 -431.656972 -431.656028 -431.698883  27.928 -1326.762986 -1332.281928 -1338.799864 -1244.534835
42263    gdb_42264              N=C(C#N)N1CC2CC12       2.98223    1.409470    1.059170   5.8357   76.27 -0.2446 -0.0395  0.2050  1108.3763  0.125134 -396.895290 -396.887403 -396.886459 -396.928271  29.281 -1607.153460 -1616.424906 -1625.314826 -1497.982582
42264    gdb_42265              O=C(C#C)C1CC2CC12       3.34068    1.181080    1.070140   2.9199   79.22 -0.2473 -0.0554  0.1919  1168.1689  0.134728 -384.635479 -384.627127 -384.626183 -384.669338  31.204 -1753.599001 -1763.468462 -1772.951378 -1638.961892
42265    gdb_42266              O=C(C#C)C1CC2CN12       3.32031    1.247410    1.106750   1.4220   75.82 -0.2442 -0.0663  0.1778  1119.2184  0.123084 -400.670204 -400.661988 -400.661044 -400.703935  30.330 -1626.785080 -1635.850702 -1644.740622 -1518.445023
42266    gdb_42267              O=C(C#C)C1CC2NC12       3.31978    1.252150    1.028510   3.4648   75.29 -0.2336 -0.0531  0.1805  1148.2439  0.123092 -400.670913 -400.662693 -400.661749 -400.704505  30.495 -1627.229983 -1636.293096 -1645.183016 -1518.802703
42267    gdb_42268              O=C(C#C)C1CC2OC12       2.70160    1.439170    1.173540   2.9728   71.28 -0.2544 -0.0601  0.1942  1058.2810  0.110448 -420.553659 -420.545541 -420.544597 -420.587281  29.694 -1565.922982 -1574.161547 -1582.458471 -1464.252091
42268    gdb_42269              O=C(C#C)C1CN2CC12       3.41723    1.183410    1.060370   2.7270   75.66 -0.2409 -0.0640  0.1769  1149.5030  0.123197 -400.671412 -400.663198 -400.662254 -400.705399  30.201 -1627.543110 -1636.609988 -1645.499908 -1519.363696
42269    gdb_42270              O=C(C#C)C1OC2CC12       3.54192    1.188150    1.091220   3.9976   72.29 -0.2494 -0.0634  0.1859  1122.4846  0.110344 -420.546744 -420.538670 -420.537726 -420.580125  29.717 -1561.583757 -1569.849933 -1578.146857 -1459.761637
42270    gdb_42271              O=C(C#C)N1CC2CC12       3.46624    1.247910    1.004330   4.0548   77.98 -0.2381 -0.0263  0.2117  1162.1186  0.123450 -400.694833 -400.686644 -400.685700 -400.728176  30.331 -1642.239999 -1651.322564 -1660.212484 -1533.656469
42271    gdb_42272              O=C(C#N)C1CC2CC12       3.30585    1.196570    1.074270   4.0065   73.88 -0.2715 -0.0828  0.1888  1139.9568  0.124079 -400.736513 -400.728442 -400.727498 -400.770191  29.445 -1668.394574 -1677.551185 -1686.441105 -1560.021259
42272    gdb_42273              O=C(C#N)C1CC2CN12       3.31168    1.257350    1.107510   4.1240   70.42 -0.2623 -0.0948  0.1675  1094.4939  0.112373 -416.769470 -416.761522 -416.760578 -416.803141  28.599 -1540.471217 -1548.815831 -1557.112755 -1438.470884
42273    gdb_42274              O=C(C#N)C1CC2NC12       2.72490    1.417830    1.183270   5.4193   69.93 -0.2503 -0.0817  0.1685  1054.4144  0.112660 -416.771056 -416.763137 -416.762192 -416.804605  28.664 -1541.466446 -1549.829258 -1558.125555 -1439.389557
42274    gdb_42275              O=C(C#N)C1CC2OC12       2.73897    1.460730    1.193450   5.0462   66.34 -0.2774 -0.0884  0.1890  1026.7703  0.099777 -436.654168 -436.646332 -436.645388 -436.687610  27.942 -1480.389112 -1487.915455 -1495.619383 -1384.982644
42275    gdb_42276              O=C(C#N)C1CN2CC12       3.34033    1.211830    1.065850   2.1698   70.62 -0.2593 -0.0916  0.1677  1118.4586  0.112531 -416.771216 -416.763297 -416.762353 -416.804827  28.452 -1541.566847 -1549.929660 -1558.226584 -1439.528864
42276    gdb_42277              O=C(C#N)C1NC2CC12       3.34311    1.205210    1.071960   4.5654   70.48 -0.2391 -0.0820  0.1571  1122.3578  0.112217 -416.765686 -416.757675 -416.756731 -416.799429  29.020 -1538.096723 -1546.401804 -1554.698728 -1436.141570
42277    gdb_42278              O=C(C#N)C1OC2CC12       3.51732    1.197470    1.093880   3.9251   67.11 -0.2685 -0.0917  0.1768  1096.4393  0.099630 -436.646362 -436.638561 -436.637616 -436.679603  27.994 -1475.490777 -1483.039083 -1490.742383 -1379.958179
42278    gdb_42279              O=C(C#N)N1CC2CC12       3.50066    1.237970    0.994350   5.6459   73.02 -0.2597 -0.0490  0.2108  1146.6736  0.112933 -416.797322 -416.789408 -416.788464 -416.830685  28.506 -1557.948597 -1566.314547 -1574.611471 -1455.754992
42279    gdb_42280               N=C(C#N)N1CC=CC1       3.32595    1.276000    0.932910   6.0133   77.42 -0.2403 -0.0351  0.2052  1186.0479  0.125649 -396.944647 -396.936505 -396.935561 -396.978053  29.454 -1638.125422 -1647.236853 -1656.126773 -1529.221235
42280    gdb_42281               O=C(C#C)C1CC=CC1       3.45649    1.127940    0.922340   2.7247   80.30 -0.2432 -0.0563  0.1870  1251.2047  0.135074 -384.680111 -384.671507 -384.670562 -384.714739  31.339 -1781.605983 -1791.317312 -1800.799600 -1667.451428
42281    gdb_42282               O=C(C#C)C1CN=CO1       3.71514    1.185030    1.011140   3.3481   68.96 -0.2578 -0.0708  0.1870  1132.7669  0.100040 -436.666578 -436.658460 -436.657516 -436.700513  28.512 -1488.176499 -1495.525884 -1503.229812 -1393.079393
42282    gdb_42283               C#CC(=O)N1CC=CC1       3.38885    1.260240    0.929180   3.9928   78.21 -0.2386 -0.0243  0.2142  1197.7571  0.123993 -400.746562 -400.738211 -400.737267 -400.780109  30.425 -1674.700412 -1683.681321 -1692.571241 -1566.244894
42283    gdb_42284               O=C(C#N)C1CC=CC1       3.33448    1.191770    0.991740   3.6972   74.63 -0.2581 -0.0840  0.1741  1176.2969  0.124467 -400.780958 -400.772709 -400.771765 -400.815222  29.500 -1696.284211 -1705.329126 -1714.219046 -1588.278617
42284    gdb_42285               O=C(C#N)C1CN=CO1       3.72210    1.184510    1.010900   2.5103   63.93 -0.2782 -0.1004  0.1779  1109.9156  0.089285 -452.764714 -452.756873 -452.755929 -452.798464  26.817 -1401.153551 -1407.787576 -1414.898508 -1312.317729
42285    gdb_42286               C1C=CCN1C(=O)C#N       3.39445    1.266130    0.932830   5.4504   72.88 -0.2602 -0.0493  0.2109  1171.6286  0.113577 -416.849015 -416.840995 -416.840051 -416.882354  28.544 -1590.386420 -1598.685854 -1606.982778 -1488.177754
42286    gdb_42287               N=C(C#C)N1CCC1=O       2.62046    1.512870    0.970990   3.2234   76.82 -0.2586 -0.0446  0.2140  1148.0453  0.111695 -416.793797 -416.785321 -416.784377 -416.827500  30.549 -1555.736628 -1563.749918 -1572.046842 -1453.756375
42287    gdb_42288               N=C(C#N)N1CCC1=N       3.04317    1.305250    0.926250   3.3580   75.97 -0.2647 -0.0681  0.1966  1183.0367  0.113001 -412.989898 -412.981422 -412.980478 -413.024620  29.874 -1517.916661 -1525.929323 -1534.226247 -1416.215649
42288    gdb_42289               N=C(C#N)N1CCC1=O       3.05851    1.324390    0.935190   4.6317   70.77 -0.2817 -0.0734  0.2083  1156.3422  0.101382 -432.897855 -432.889691 -432.888746 -432.931419  28.552 -1472.429788 -1479.749681 -1487.452981 -1376.739686
42289    gdb_42290               N=C1CCN1C(=O)C#C       2.62942    1.495480    0.964950   1.0012   76.37 -0.2600 -0.0559  0.2041  1151.7318  0.111813 -416.793307 -416.784818 -416.783874 -416.826954  30.526 -1555.429149 -1563.434281 -1571.731205 -1453.413755
42290    gdb_42291               N=C1CCN1C(=O)C#N       2.62443    1.514730    0.972260   4.2100   71.18 -0.2821 -0.0800  0.2021  1124.4735  0.101134 -432.892658 -432.884456 -432.883512 -432.926168  28.769 -1469.168624 -1476.464671 -1484.168599 -1373.444636
42291    gdb_42292               N=C1OCC1C(=O)C#C       2.78192    1.334600    0.999090   2.2432   70.23 -0.2730 -0.0717  0.2014  1138.7288  0.099204 -436.652715 -436.644332 -436.643388 -436.686853  29.674 -1479.477342 -1486.660437 -1494.364365 -1384.507620
42292    gdb_42293               N=C1OCC1C(=O)C#N       2.83501    1.316620    1.001950   4.0458   65.16 -0.2910 -0.1012  0.1898  1117.7799  0.088530 -452.750191 -452.742099 -452.741154 -452.784135  27.928 -1392.040238 -1398.516758 -1405.627063 -1303.326153
42293    gdb_42294               O=C(C#C)C1CNC1=O       2.74135    1.334290    1.003410   2.6800   70.81 -0.2604 -0.0665  0.1939  1139.0696  0.099241 -436.678917 -436.670301 -436.669357 -436.713290  30.240 -1495.919333 -1502.956219 -1510.660147 -1401.097075
42294    gdb_42295               O=C(C#C)C1COC1=O       2.77123    1.348230    0.998430   3.3326   65.92 -0.2810 -0.0793  0.2016  1120.2798  0.087258 -456.557283 -456.549079 -456.548135 -456.591296  28.606 -1431.863841 -1438.270708 -1445.381640 -1343.553245
42295    gdb_42296               C#CC(=O)N1CCC1=O       2.65528    1.498160    0.969550   2.0147   71.93 -0.2674 -0.0607  0.2067  1134.3590  0.099513 -436.695008 -436.686613 -436.685669 -436.728708  29.618 -1506.016580 -1513.192145 -1520.896073 -1410.772009
42296    gdb_42297             C1CN(C1=O)C(=O)C#N       2.69513    1.491500    0.972000   5.7582   66.84 -0.2908 -0.0859  0.2049  1112.3815  0.088889 -452.793086 -452.784992 -452.784048 -452.826628  27.841 -1418.957236 -1425.432502 -1432.543434 -1329.990893
42297    gdb_42298               N=C(C#C)N1CCN=C1       3.35314    1.255510    0.923990   1.0272   81.38 -0.2313 -0.0345  0.1968  1207.6576  0.125154 -396.907044 -396.898694 -396.897750 -396.940649  30.249 -1614.529201 -1623.510110 -1632.400030 -1505.749889
42298    gdb_42299               N=C(C#N)N1CCC=C1       3.30355    1.262400    0.923800   5.5961   82.06 -0.2185 -0.0473  0.1712  1201.7048  0.125512 -396.946638 -396.938193 -396.937249 -396.981672  29.813 -1639.374793 -1648.296088 -1657.186008 -1531.492190
42299    gdb_42300               N=C(C#N)N1CCN=C1       3.39765    1.254080    0.926540   3.0944   76.21 -0.2497 -0.0649  0.1849  1178.5668  0.114415 -413.005142 -412.996970 -412.996026 -413.039303  28.490 -1527.482408 -1535.685833 -1543.982757 -1425.429364
42300    gdb_42301               O=C(C#C)C1CCC=C1       3.38187    1.171370    0.981990   2.5519   81.09 -0.2399 -0.0570  0.1829  1214.7757  0.135085 -384.680391 -384.671777 -384.670833 -384.714866  31.369 -1781.781685 -1791.486739 -1800.969655 -1667.531121
42301    gdb_42302               O=C(C#C)C1COC=N1       3.60955    1.198780    0.980750   1.8487   69.26 -0.2547 -0.0671  0.1876  1146.5213  0.100316 -436.668152 -436.660069 -436.659125 -436.702117  28.436 -1489.164198 -1496.535546 -1504.239474 -1394.085917
42302    gdb_42303               O=C(C#C)C1OCC=C1       3.64930    1.175830    1.004110   3.5225   74.47 -0.2379 -0.0614  0.1766  1165.3340  0.110741 -420.595757 -420.587410 -420.586466 -420.629735  29.863 -1592.339856 -1600.434722 -1608.731646 -1490.892358
42303    gdb_42304               C#CC(=O)N1CCC=C1       3.43789    1.229790    0.916000   3.4524   82.95 -0.2132 -0.0323  0.1809  1220.9586  0.124181 -400.751259 -400.742835 -400.741890 -400.784935  30.578 -1677.647822 -1686.582922 -1695.472215 -1569.273252
42304    gdb_42305               C#CC(=O)N1CCN=C1       3.43956    1.244980    0.924580   1.2092   77.13 -0.2463 -0.0492  0.1971  1192.5162  0.112984 -416.810436 -416.802197 -416.801253 -416.843990  29.294 -1566.177750 -1574.339760 -1582.636684 -1464.103999
42305    gdb_42306               O=C(C#N)C1CCC=C1       3.35829    1.184530    0.990560   3.8486   75.61 -0.2604 -0.0844  0.1760  1183.9267  0.124462 -400.781144 -400.772828 -400.771884 -400.815415  29.588 -1696.400928 -1705.403800 -1714.293720 -1588.399727
42306    gdb_42307               O=C(C#N)C1COC=N1       3.60052    1.208940    0.986150   3.9501   63.84 -0.2757 -0.0962  0.1796  1118.7137  0.089678 -452.766874 -452.759086 -452.758142 -452.800663  26.650 -1402.508970 -1409.176254 -1416.287185 -1313.697622
42307    gdb_42308               O=C(C#N)C1NCC=C1       2.69281    1.368670    1.148770   4.9329   71.86 -0.2409 -0.0803  0.1607  1085.2548  0.112854 -416.819718 -416.811425 -416.810481 -416.853883  29.276 -1572.002289 -1580.130413 -1588.427337 -1470.311945
42308    gdb_42309               O=C(C#N)C1OCC=C1       3.61923    1.184720    1.002860   3.9818   69.01 -0.2599 -0.0893  0.1707  1140.7619  0.100049 -436.695579 -436.687505 -436.686561 -436.729405  28.138 -1506.374888 -1513.751883 -1521.455811 -1411.209383
42309    gdb_42310             C1CN(C=C1)C(=O)C#N       3.43329    1.239420    0.921010   5.3026   77.44 -0.2342 -0.0558  0.1785  1192.6958  0.113750 -416.853246 -416.845166 -416.844222 -416.886690  28.666 -1593.041411 -1601.303194 -1609.600118 -1490.898633
42310    gdb_42311             C1CN(C=N1)C(=O)C#N       3.44096    1.253240    0.929250   3.6359   71.77 -0.2688 -0.0736  0.1952  1165.3250  0.102414 -432.910127 -432.902207 -432.901263 -432.943477  27.481 -1480.130579 -1487.603583 -1495.307511 -1384.306189
42311    gdb_42312                N=C(C#N)N1CCCC1       3.15552    1.211040    0.903940   6.2813   79.88 -0.2379 -0.0322  0.2057  1259.8194  0.149923 -398.154051 -398.145510 -398.144566 -398.187969  30.958 -1769.185697 -1779.823857 -1789.899769 -1647.231833
42312    gdb_42313                C#CC(=O)C1CCCC1       3.25607    1.096670    0.897020   2.8095   82.40 -0.2599 -0.0539  0.2060  1316.3277  0.159076 -385.887765 -385.878766 -385.877822 -385.923391  32.870 -1911.568117 -1922.808685 -1933.477593 -1784.668854
42313    gdb_42314                O=C(C#C)C1CCCO1       3.43398    1.143440    0.970100   3.4927   75.29 -0.2475 -0.0583  0.1892  1223.9153  0.135136 -421.805991 -421.797263 -421.796318 -421.840663  31.273 -1723.920963 -1733.553853 -1743.036142 -1609.537995
42314    gdb_42315                O=C(C#C)C1CCOC1       3.39517    1.092640    0.901320   1.9813   75.29 -0.2589 -0.0633  0.1956  1270.8726  0.135394 -421.805212 -421.796464 -421.795520 -421.840551  31.122 -1723.432133 -1733.052474 -1742.535390 -1609.467714
42315    gdb_42316                O=C(C#C)C1COCO1       3.53699    1.156220    0.975560   3.0662   68.00 -0.2611 -0.0685  0.1926  1175.0812  0.111271 -457.726139 -457.717662 -457.716718 -457.760688  29.517 -1537.479881 -1545.492544 -1553.789468 -1436.134668
42316    gdb_42317                C#CC(=O)C1OCCO1       3.68161    1.170330    1.088540   1.5721   68.74 -0.2485 -0.0703  0.1781  1127.0378  0.111246 -457.726452 -457.717940 -457.716995 -457.760916  29.623 -1537.676292 -1545.666991 -1553.963288 -1436.277740
42317    gdb_42318                C#CC(=O)N1CCCC1       3.21118    1.197160    0.900090   4.1733   80.62 -0.2391 -0.0217  0.2174  1272.0895  0.148234 -401.955589 -401.946848 -401.945904 -401.989628  31.942 -1805.524116 -1816.037401 -1826.113313 -1684.006370
42318    gdb_42319              C1CCC(C1)C(=O)C#N       3.24518    1.103140    0.898640   3.9050   77.06 -0.2906 -0.0816  0.2090  1289.4485  0.148527 -401.988808 -401.980133 -401.979189 -402.023817  31.080 -1826.369337 -1836.924038 -1846.999950 -1705.460275
42319    gdb_42320                O=C(C#N)C1CCCN1       3.31027    1.151490    0.981880   3.1889   73.91 -0.2402 -0.0902  0.1500  1208.2224  0.137185 -418.029567 -418.021050 -418.020106 -418.063928  30.431 -1703.341805 -1713.106473 -1722.589389 -1588.403492
42320    gdb_42321                O=C(C#N)C1CCCO1       3.43179    1.152100    1.032220   3.8871   69.82 -0.2692 -0.0881  0.1812  1167.4310  0.124316 -437.906550 -437.898079 -437.897135 -437.940915  29.597 -1638.418469 -1647.323449 -1656.213369 -1530.220230
42321    gdb_42322                O=C(C#N)C1CCOC1       3.42439    1.086120    0.899530   2.9372   70.12 -0.2758 -0.0921  0.1837  1249.6833  0.124756 -437.904849 -437.896379 -437.895435 -437.940091  29.368 -1637.351076 -1646.256684 -1655.146604 -1529.703162
42322    gdb_42323                O=C(C#N)C1COCO1       3.54779    1.150560    0.966660   2.3098   62.92 -0.2852 -0.0976  0.1876  1157.8022  0.100488 -473.824722 -473.816491 -473.815547 -473.859296  27.835 -1450.737430 -1458.015279 -1465.719207 -1355.785278
42323    gdb_42324              C1COC(O1)C(=O)C#N       2.65895    1.440940    1.196570   4.0928   62.67 -0.2772 -0.0946  0.1827  1039.6439  0.100415 -473.827680 -473.819443 -473.818499 -473.861770  28.031 -1452.593601 -1459.867686 -1467.571614 -1357.337735
42324    gdb_42325              C1CCN(C1)C(=O)C#N       3.21592    1.202670    0.903520   5.7382   75.25 -0.2632 -0.0462  0.2170  1245.2284  0.137816 -418.058619 -418.050207 -418.049263 -418.092466  30.064 -1721.572197 -1731.402753 -1740.885669 -1606.311343
42325    gdb_42326               C#CC#CC(=O)C1CC1       5.56133    0.660370    0.618700   2.8926   94.44 -0.2605 -0.0779  0.1825  1748.2743  0.110292 -383.438481 -383.429503 -383.428559 -383.473178  32.084 -1630.323603 -1638.023138 -1646.320062 -1529.583308
42326    gdb_42327               O=C(C#CC#C)C1CN1       5.63368    0.667870    0.622490   2.9808   91.40 -0.2629 -0.0884  0.1745  1707.3231  0.099308 -399.477494 -399.468750 -399.467806 -399.511851  30.913 -1506.200440 -1513.157632 -1520.861560 -1411.624166
42327    gdb_42328               O=C(C#CC#C)C1CO1       3.07113    0.897280    0.727870   2.7521   83.56 -0.2661 -0.0874  0.1786  1467.3030  0.086267 -419.352049 -419.343378 -419.342434 -419.386449  30.268 -1439.753512 -1445.867960 -1452.978892 -1351.941785
42328    gdb_42329               C#CC#CC(=O)N1CC1       4.32209    0.770730    0.667490   3.4556   89.35 -0.2571 -0.0687  0.1885  1593.4991  0.098845 -399.482956 -399.474143 -399.473199 -399.517398  31.005 -1509.627894 -1516.541788 -1524.245716 -1415.104959
42329    gdb_42330               C1CC1C(=O)C#CC#N       5.59510    0.654940    0.614290   4.4680   85.62 -0.2874 -0.1032  0.1842  1722.7534  0.100058 -399.534679 -399.526077 -399.525132 -399.569242  29.873 -1542.084542 -1549.130841 -1556.834141 -1447.637535
42330    gdb_42331               O=C(C#CC#N)C1CN1       5.65936    0.662340    0.617970   2.8904   82.69 -0.2797 -0.1138  0.1659  1682.2562  0.088989 -415.572482 -415.564098 -415.563154 -415.606702  28.765 -1417.202094 -1423.496009 -1430.606941 -1328.917225
42331    gdb_42332               O=C(C#CC#N)C1CO1       3.08653    0.893250    0.725970   3.9019   75.18 -0.2931 -0.1132  0.1800  1439.6249  0.075876 -435.447239 -435.438904 -435.437960 -435.481502  28.209 -1350.881922 -1356.318033 -1362.835969 -1269.361601
42332    gdb_42333               C1CN1C(=O)C#CC#N       4.31866    0.765000    0.662790   4.9225   81.14 -0.2821 -0.0938  0.1884  1569.4412  0.088614 -415.579410 -415.570958 -415.570014 -415.613723  28.824 -1421.549476 -1427.800721 -1434.911653 -1333.322966
42333    gdb_42334             C1CC(C1)C(=O)C2CC2       4.13056    0.920010    0.844870   2.5709   84.66 -0.2380 -0.0101  0.2279  1452.3906  0.182828 -387.090747 -387.081754 -387.080810 -387.125805  33.234 -2038.598528 -2051.619968 -2063.474868 -1897.971879
42334    gdb_42335               O=C(C1CC1)C1CCO1       4.21402    0.959940    0.894180   3.7764   76.98 -0.2347 -0.0160  0.2187  1361.2317  0.158847 -423.007137 -422.998301 -422.997357 -423.042470  31.506 -1849.799268 -1861.141493 -1871.810401 -1722.460122
42335    gdb_42336               C1CC1C(=O)C2COC2       4.13495    0.945260    0.868230   3.3971   76.78 -0.2487 -0.0205  0.2283  1375.8311  0.158992 -423.006980 -422.998158 -422.997214 -423.042353  31.398 -1849.700749 -1861.051759 -1871.720668 -1722.386703
42336    gdb_42337             C1CN(C1)C(=O)C2CC2       4.00093    0.991240    0.861210   3.7238   82.79 -0.2318  0.0287  0.2605  1395.4956  0.171754 -403.154900 -403.145881 -403.144937 -403.190247  32.263 -1930.250942 -1942.366886 -1953.628790 -1796.183017
42337    gdb_42338             C1CC(C1)C(=O)N2CC2       3.92561    0.966250    0.903990   2.8223   81.66 -0.2440  0.0011  0.2450  1378.4820  0.171418 -403.137027 -403.128173 -403.127229 -403.172468  32.167 -1919.035474 -1931.254956 -1942.516860 -1785.026534
42338    gdb_42339               O=C(C1CCO1)N1CC1       3.40182    1.213840    1.002910   1.8327   73.47 -0.2381 -0.0058  0.2322  1208.3174  0.147660 -439.056126 -439.047536 -439.046592 -439.090610  30.488 -1731.936135 -1742.543547 -1752.619459 -1610.441608
42339    gdb_42340               O=C(C1CN1)C1CCC1       4.33749    0.903260    0.848800   2.4772   81.44 -0.2521 -0.0241  0.2280  1430.9191  0.171848 -403.130838 -403.122041 -403.121097 -403.165677  32.111 -1915.151820 -1927.407071 -1938.668975 -1780.765120
42340    gdb_42341               O=C(C1CN1)C1CCO1       4.41171    0.948330    0.898820   2.7100   73.72 -0.2463 -0.0304  0.2159  1337.2397  0.147957 -439.046614 -439.038040 -439.037096 -439.081285  30.359 -1725.967270 -1736.584722 -1746.660634 -1604.590086
42341    gdb_42342               O=C(C1CN1)C1COC1       4.42048    0.922450    0.866610   2.8829   73.65 -0.2553 -0.0348  0.2206  1359.2244  0.148027 -439.046320 -439.037702 -439.036758 -439.081445  30.264 -1725.782782 -1736.372624 -1746.448536 -1604.690488
42342    gdb_42343               O=C(C1CN1)N1CCC1       4.07416    1.001040    0.866240   4.2148   79.10 -0.2426  0.0157  0.2583  1361.1811  0.160838 -419.195638 -419.186839 -419.185895 -419.230617  31.132 -1807.210232 -1818.575048 -1829.243956 -1679.288758
42343    gdb_42344               O=C(C1CO1)C1CCC1       3.09045    1.075610    0.959950   2.1762   76.53 -0.2468 -0.0332  0.2136  1299.5119  0.158835 -423.005633 -422.996899 -422.995954 -423.040784  31.580 -1848.855495 -1860.261726 -1870.930006 -1721.402142
42344    gdb_42345               O=C(C1CO1)C1CCO1       3.64822    1.060900    0.926330   3.0507   69.06 -0.2418 -0.0388  0.2030  1271.9237  0.134567 -458.922373 -458.913747 -458.912803 -458.957641  29.971 -1660.275862 -1669.972131 -1679.455047 -1546.010866
42345    gdb_42346               O=C(C1CO1)C1COC1       3.32227    1.058900    0.958620   2.9338   68.93 -0.2527 -0.0449  0.2077  1253.0010  0.135005 -458.921208 -458.912666 -458.911722 -458.956456  29.773 -1659.544814 -1669.293794 -1678.776710 -1545.267268
42346    gdb_42347               O=C(C1CO1)N1CCC1       4.06882    1.001690    0.862830   4.3446   75.30 -0.2397  0.0047  0.2445  1348.1471  0.147599 -439.068260 -439.059488 -439.058544 -439.103236  30.616 -1739.550329 -1750.043535 -1760.119447 -1618.364536
42347    gdb_42348               C1CN1C(=O)C2COC2       4.15976    0.963840    0.903820   4.0282   73.92 -0.2475 -0.0100  0.2375  1326.7852  0.147687 -439.053002 -439.044363 -439.043419 -439.088146  30.344 -1729.975797 -1740.552461 -1750.628373 -1608.895425
42348    gdb_42349             C1CN(C1)C(=O)N2CC2       3.60585    1.155460    0.933380   3.2393   78.23 -0.2352  0.0386  0.2739  1276.5756  0.160175 -419.196752 -419.187976 -419.187032 -419.231286  31.214 -1807.909277 -1819.288526 -1829.957434 -1679.708561
42349    gdb_42350                C#CCC(=O)C#CC#C       7.76461    0.594040    0.553680   3.2509   91.56 -0.2682 -0.0845  0.1838  1850.6420  0.084474 -382.209144 -382.199638 -382.198694 -382.244556  33.025 -1486.755191 -1492.346296 -1499.457228 -1399.834527
42350    gdb_42351                C#CCC(=O)C#CC#N       7.85208    0.589330    0.550010   3.2368   82.85 -0.2851 -0.1109  0.1742  1824.5258  0.074241 -398.304051 -398.294939 -398.293995 -398.339242  30.791 -1397.706016 -1402.655180 -1409.173116 -1317.024047
42351    gdb_42352                C#CC#CC(=O)CC#N       7.77805    0.593630    0.553400   6.5845   85.87 -0.2840 -0.1005  0.1835  1817.9565  0.074261 -398.314558 -398.305448 -398.304504 -398.349805  30.885 -1404.299254 -1409.249672 -1415.767608 -1323.652424
42352    gdb_42353              C(C#N)C(=O)C#CC#N       7.86855    0.588570    0.549450   2.5823   77.01 -0.3165 -0.1276  0.1890  1792.9626  0.063953 -414.407554 -414.398816 -414.397872 -414.442572  28.744 -1314.050909 -1318.345581 -1324.270521 -1239.637754
42353    gdb_42354              C#CCC(=O)C(=O)C#C       4.34623    0.900890    0.749560   0.8503   72.68 -0.2574 -0.1102  0.1472  1402.1854  0.083873 -419.371806 -419.362303 -419.361359 -419.407494  32.619 -1452.151207 -1457.743568 -1464.854500 -1365.147712
42354    gdb_42355              C#CCC(=O)C(=O)C#N       4.38371    0.896770    0.747810   3.4490   67.21 -0.2809 -0.1403  0.1406  1380.8869  0.073234 -435.468050 -435.458850 -435.457906 -435.503480  30.835 -1363.941012 -1368.834327 -1375.352263 -1283.152994
42355    gdb_42356              C#CC(=O)C(=O)CC#N       4.36950    0.901810    0.750910   4.2890   67.60 -0.2797 -0.1261  0.1536  1371.3291  0.073613 -435.477281 -435.468165 -435.467221 -435.512738  30.516 -1369.733548 -1374.679574 -1381.197510 -1288.962472
42356    gdb_42357                C#CCC(=O)C1CCC1       2.50698    1.201300    0.896130   2.1967   81.36 -0.2417 -0.0206  0.2211  1323.9734  0.157284 -385.863660 -385.854224 -385.853280 -385.899377  34.120 -1896.442012 -1907.408359 -1918.077267 -1769.599853
42357    gdb_42358                O=C(CC#C)C1CCO1       2.88743    1.113720    0.933000   1.6140   74.21 -0.2377 -0.0306  0.2071  1283.9444  0.133409 -421.781832 -421.772576 -421.771632 -421.817832  32.421 -1708.760973 -1718.062539 -1727.545455 -1595.211337
42358    gdb_42359                C#CCC(=O)C1COC1       2.54420    1.269760    0.923250   3.0225   73.59 -0.2509 -0.0301  0.2208  1243.2184  0.133473 -421.779881 -421.770678 -421.769734 -421.815373  32.271 -1707.536703 -1716.871527 -1726.354443 -1593.668292
42359    gdb_42360                C#CCC(=O)N1CCC1       2.43984    1.290780    0.931320   3.7561   79.10 -0.2374  0.0221  0.2595  1271.1187  0.146299 -401.928333 -401.918877 -401.917933 -401.964142  33.133 -1788.420730 -1798.485347 -1808.561259 -1668.013676
42360    gdb_42361              C1CC(C1)C(=O)CC#N       2.47227    1.245730    0.905390   1.8305   76.68 -0.2644 -0.0373  0.2271  1283.9515  0.146998 -401.970824 -401.961775 -401.960831 -402.006107  32.067 -1815.084215 -1825.404228 -1835.480140 -1694.347091
42361    gdb_42362                O=C(CC#N)C1CCO1       2.64005    1.278550    0.945720   0.0602   69.22 -0.2575 -0.0437  0.2137  1206.8348  0.122865 -437.886621 -437.877722 -437.876778 -437.922021  30.418 -1625.912842 -1634.549248 -1643.439168 -1518.364075
42362    gdb_42363              C1C(CO1)C(=O)CC#N       4.90397    0.817400    0.769310   5.1975   69.83 -0.2672 -0.0469  0.2204  1439.6456  0.122967 -437.883659 -437.874720 -437.873775 -437.919425  30.297 -1624.054160 -1632.665466 -1641.554759 -1516.735061
42363    gdb_42364              C1CN(C1)C(=O)CC#N       2.41568    1.337580    0.933740   3.7694   74.34 -0.2530  0.0049  0.2580  1236.4293  0.136130 -418.036178 -418.027154 -418.026210 -418.071401  31.018 -1707.490267 -1716.936788 -1726.419704 -1593.092866
42364    gdb_42365                C#CCC(=O)CC1CC1       2.18820    1.142130    0.860270   2.4064   81.10 -0.2389 -0.0172  0.2217  1390.2231  0.156425 -385.859140 -385.849386 -385.848442 -385.895274  35.197 -1893.605671 -1904.372471 -1915.041379 -1767.025183
42365    gdb_42366                O=C(CC#C)CC1CN1       1.94307    1.402840    0.931110   2.2147   77.68 -0.2437 -0.0267  0.2171  1274.2718  0.145506 -401.899644 -401.890166 -401.889222 -401.934985  34.085 -1770.418125 -1780.468936 -1790.544848 -1649.717396
42366    gdb_42367                O=C(CC#C)CC1CO1       3.05600    0.886620    0.741310   3.0073   74.49 -0.2503 -0.0240  0.2263  1506.5012  0.132103 -421.782092 -421.772513 -421.771569 -421.818462  33.550 -1708.924125 -1718.023006 -1727.505922 -1595.606667
42367    gdb_42368                C#CCC(=O)CN1CC1       3.08118    0.942910    0.756930   2.7713   78.78 -0.2383 -0.0182  0.2201  1483.6343  0.144170 -401.890722 -401.881100 -401.880156 -401.927085  34.240 -1764.819489 -1774.779940 -1784.855852 -1644.760075
42368    gdb_42369                C#CCC(=O)NC1CC1       2.77316    1.027890    0.787640   3.0714   78.93 -0.2416  0.0282  0.2698  1439.6123  0.145726 -401.931850 -401.922243 -401.921299 -401.968102  34.513 -1790.627679 -1800.597542 -1810.673454 -1670.498611
42369    gdb_42370                C#CCC(=O)OC1CC1       2.77779    1.030710    0.804460   1.6457   75.00 -0.2587  0.0082  0.2669  1418.5810  0.132875 -421.804782 -421.795337 -421.794393 -421.841856  33.321 -1723.162304 -1732.345271 -1741.828187 -1610.286613
42370    gdb_42371                C1CC1CC(=O)CC#N       2.08020    1.314500    0.911420   3.9177   76.14 -0.2629 -0.0417  0.2212  1292.6765  0.146281 -401.963791 -401.954470 -401.953526 -401.999304  33.045 -1810.670944 -1820.820275 -1830.896187 -1690.078147
42371    gdb_42372                O=C(CC#N)CC1CN1       3.64739    0.849810    0.720170   6.0532   73.86 -0.2674 -0.0425  0.2248  1512.4141  0.134903 -418.003162 -417.993946 -417.993001 -418.038680  32.155 -1686.772430 -1696.098469 -1705.580757 -1572.560144
42372    gdb_42373                O=C(CC#N)CC1CO1       3.46235    0.896120    0.770410   6.6802   70.42 -0.2709 -0.0401  0.2307  1434.4626  0.122192 -437.888115 -437.879029 -437.878085 -437.923547  31.342 -1626.850340 -1635.369403 -1644.259323 -1519.321653
42373    gdb_42374                C1CN1CC(=O)CC#N       2.08883    1.423720    0.957190   3.6934   73.14 -0.2564 -0.0430  0.2134  1227.5886  0.134410 -417.998152 -417.989017 -417.988072 -418.033421  32.026 -1683.628610 -1693.005477 -1702.487765 -1569.260074
42374    gdb_42375                C1CC1NC(=O)CC#N       2.80103    1.031220    0.792970   1.2911   74.16 -0.2624  0.0098  0.2722  1407.6659  0.135387 -418.038560 -418.029301 -418.028356 -418.074625  32.498 -1708.984993 -1718.284049 -1727.766338 -1595.115955
42375    gdb_42376                C1CC1OC(=O)CC#N       2.59500    1.096180    0.833010   2.4473   70.29 -0.2880 -0.0099  0.2781  1357.4398  0.122596 -437.911934 -437.902874 -437.901930 -437.948333  31.261 -1641.796977 -1650.332355 -1659.222275 -1534.875091
42376    gdb_42377                C#CC#CCC(=O)C#C       8.56027    0.593510    0.556900   3.1226   89.31 -0.2491 -0.0684  0.1807  1836.8487  0.084659 -382.208789 -382.199355 -382.198410 -382.244081  32.878 -1486.532425 -1492.168711 -1499.279016 -1399.536460
42377    gdb_42378                C#CC#CCC(=O)C#N       8.56032    0.590800    0.554510   3.0199   83.38 -0.2635 -0.0976  0.1659  1811.6792  0.074018 -398.307119 -398.297994 -398.297050 -398.342172  31.068 -1399.631214 -1404.572220 -1411.090156 -1318.862648
42378    gdb_42379                C#CC(=O)CC#CC#N       8.59709    0.592650    0.556310   6.9089   81.47 -0.2878 -0.0830  0.2048  1800.8247  0.074485 -398.308192 -398.299146 -398.298201 -398.343374  30.595 -1400.304531 -1405.295110 -1411.812419 -1319.616914
42379    gdb_42380              C(C#CC#N)C(=O)C#N       8.59884    0.589450    0.553500   3.1471   75.42 -0.3083 -0.1132  0.1951  1777.1802  0.063795 -414.404551 -414.395800 -414.394856 -414.439482  28.856 -1312.166500 -1316.453014 -1322.377954 -1237.698752
42380    gdb_42381              C#CC(=N)NC(=N)C#C       3.48185    1.033860    0.797160   1.6129   82.47 -0.2416 -0.0517  0.1899  1339.7826  0.099116 -395.662548 -395.653363 -395.652419 -395.697647  32.937 -1461.448381 -1468.128214 -1475.832142 -1366.977528
42381    gdb_42382              C#CC(=N)NC(=N)C#N       3.59533    1.035160    0.803740   4.8281   77.37 -0.2640 -0.0729  0.1911  1308.4875  0.088564 -411.764391 -411.755526 -411.754582 -411.799510  31.037 -1376.751608 -1382.743064 -1389.853996 -1288.670680
42382    gdb_42383            C(#N)C(=N)NC(=N)C#N       3.57798    1.035350    0.802990   1.3470   71.67 -0.2867 -0.0948  0.1918  1283.2344  0.077896 -427.862663 -427.854093 -427.853149 -427.897769  29.210 -1289.814002 -1295.101392 -1301.619328 -1208.102290
42383    gdb_42384              C#CC(=N)NC(=O)C#C       3.36150    0.971510    0.753690   5.3915   77.35 -0.2605 -0.0621  0.1983  1391.8667  0.086447 -415.556772 -415.547620 -415.546676 -415.591713  32.157 -1407.343927 -1413.155916 -1420.266848 -1319.511492
42384    gdb_42385              N=C(OC(=O)C#C)C#C       3.32924    1.063650    0.922280   2.2700   71.30 -0.2849 -0.0649  0.2201  1229.8850  0.073624 -435.430285 -435.421386 -435.420442 -435.465023  30.812 -1340.243135 -1345.325330 -1351.843266 -1259.020880
42385    gdb_42386              N=C(OC(=O)C#C)C#N       3.68882    0.960150    0.840900   2.5412   66.62 -0.3074 -0.0886  0.2188  1288.3292  0.062841 -451.527489 -451.518858 -451.517914 -451.562355  29.078 -1252.635348 -1256.996536 -1262.921476 -1177.870789
42386    gdb_42387              N=C(OC(=O)C#N)C#N       3.67165    0.963480    0.839570   2.3438   61.09 -0.3390 -0.1125  0.2266  1263.4939  0.052204 -467.622038 -467.613719 -467.612774 -467.656715  27.294 -1163.361525 -1167.029316 -1172.360632 -1094.855740
42387    gdb_42388              C#CC(=O)NC(=O)C#C       3.42390    0.969950    0.755830   6.1020   72.32 -0.2707 -0.0768  0.1939  1372.4741  0.074041 -435.454215 -435.445186 -435.444242 -435.488988  31.165 -1355.259425 -1360.260044 -1366.777980 -1274.059133
42388    gdb_42389               C1CC1CC(=O)C2CC2       4.97235    0.748220    0.725900   2.4246   84.34 -0.2395 -0.0069  0.2326  1653.7813  0.181699 -387.087743 -387.078387 -387.077442 -387.123307  34.396 -2036.713491 -2049.507145 -2061.361417 -1896.404362
42389    gdb_42390               O=C(CC1CC1)C1CN1       3.19772    0.982420    0.823390   2.7836   80.33 -0.2514 -0.0245  0.2269  1432.0164  0.171002 -403.125839 -403.116699 -403.115754 -403.161672  33.163 -1912.014903 -1924.054918 -1935.316195 -1778.251947
42390    gdb_42391               O=C(CC1CC1)C1CO1       3.56695    0.882620    0.782340   1.9338   76.29 -0.2473 -0.0255  0.2218  1495.3447  0.157432 -423.002503 -422.993349 -422.992405 -423.038217  32.843 -1846.891391 -1858.034069 -1868.702977 -1719.791326
42391    gdb_42392               C1CC1CC(=O)N2CC2       3.76193    0.876220    0.809320   2.6994   80.47 -0.2443  0.0060  0.2503  1494.5408  0.170263 -403.133443 -403.124220 -403.123276 -403.169134  33.343 -1916.786481 -1928.774413 -1940.036317 -1782.934419
42392    gdb_42393               O=C(CC1CN1)C1CC1       3.19078    0.962830    0.811380   1.8066   80.66 -0.2420 -0.0165  0.2256  1455.1105  0.170899 -403.125071 -403.115950 -403.115006 -403.160360  33.300 -1911.532976 -1923.584914 -1934.846818 -1777.428655
42393    gdb_42394               O=C(CC1CN1)C1CN1       4.97826    0.753790    0.736410   2.7335   77.00 -0.2446 -0.0285  0.2160  1580.0856  0.159536 -419.166521 -419.157518 -419.156573 -419.201808  32.280 -1788.939053 -1800.175856 -1810.844137 -1661.210851
42394    gdb_42395               O=C(CC1CN1)C1CO1       3.13662    1.052390    0.897710   3.1869   72.99 -0.2421 -0.0353  0.2068  1323.0076  0.146762 -439.041446 -439.032583 -439.031639 -439.076459  31.634 -1722.724303 -1733.160405 -1743.236317 -1601.561728
42395    gdb_42396               O=C(CC1NC1)N1CC1       2.98865    1.109410    0.939920   2.4852   77.00 -0.2404  0.0094  0.2498  1301.1871  0.159798 -419.175960 -419.167107 -419.166163 -419.210457  32.114 -1794.862110 -1806.193040 -1816.861948 -1666.638176
42396    gdb_42397               O=C(CC1CO1)C1CC1       5.12091    0.751130    0.735010   3.5181   77.49 -0.2473 -0.0140  0.2333  1597.0366  0.157714 -423.009279 -423.000157 -422.999213 -423.044843  32.672 -1851.143392 -1862.306150 -1872.975058 -1723.949201
42397    gdb_42398               O=C(CC1CO1)C1CN1       5.11832    0.748090    0.729870   1.7100   73.26 -0.2588 -0.0308  0.2280  1565.6014  0.146686 -439.049223 -439.040297 -439.039353 -439.084524  31.558 -1727.604441 -1738.001010 -1748.076922 -1606.622588
42398    gdb_42399               O=C(CC1CO1)C1CO1       2.50958    1.245800    0.974580   1.8711   69.12 -0.2507 -0.0346  0.2161  1225.0254  0.134246 -458.926122 -458.917513 -458.916569 -458.960277  30.822 -1662.628394 -1672.335330 -1681.818246 -1547.664980
42399    gdb_42400               O=C(CC1OC1)N1CC1       2.94025    1.158170    0.955500   2.6791   73.40 -0.2462  0.0035  0.2497  1260.9012  0.146833 -439.057214 -439.048421 -439.047477 -439.091772  31.399 -1732.618865 -1743.098893 -1753.174805 -1611.170773
42400    gdb_42401               C1CC1C(=O)CN2CC2       3.43842    0.930330    0.844460   2.2709   81.35 -0.2384 -0.0129  0.2255  1447.8416  0.170179 -403.119257 -403.110117 -403.109173 -403.154699  33.250 -1907.884639 -1919.924654 -1931.186558 -1773.876327
42401    gdb_42402               O=C(CN1CC1)C1NC1       4.03310    0.936030    0.864910   2.9437   77.20 -0.2109 -0.0219  0.1890  1389.6570  0.158786 -419.150593 -419.141641 -419.140696 -419.185430  32.595 -1778.944089 -1790.212896 -1800.881177 -1650.933508
42402    gdb_42403               O=C(CN1CC1)C1OC1       3.44886    0.946520    0.852730   3.7481   73.65 -0.2445 -0.0327  0.2118  1390.6609  0.145907 -439.031764 -439.022815 -439.021871 -439.067173  31.627 -1716.648761 -1727.030897 -1737.106809 -1595.734679
42403    gdb_42404               C1CN1CC(=O)N2CC2       3.24705    1.074070    0.945960   2.4303   77.77 -0.2411  0.0024  0.2435  1305.5540  0.158990 -419.164979 -419.156043 -419.155099 -419.199730  32.140 -1787.971434 -1799.250281 -1809.919189 -1659.906887
42404    gdb_42405               C1CC1C(=O)NC2CC2       5.04633    0.806870    0.768970   3.2502   81.76 -0.2395  0.0312  0.2707  1554.6379  0.171079 -403.155389 -403.146198 -403.145253 -403.190538  33.832 -1930.557794 -1942.565806 -1953.827083 -1796.365622
42405    gdb_42406               O=C(NC1CC1)C1CN1       5.04593    0.813810    0.777550   3.4744   78.08 -0.2496  0.0165  0.2662  1515.3380  0.160102 -419.195988 -419.186975 -419.186031 -419.231218  32.697 -1807.429860 -1818.660389 -1829.329297 -1679.665890
42406    gdb_42407               O=C(NC1CC1)C1CO1       3.32136    0.995330    0.857080   2.4556   73.12 -0.2451  0.0129  0.2580  1376.0079  0.147186 -439.074031 -439.065190 -439.064246 -439.108933  31.931 -1743.171684 -1753.621591 -1763.697503 -1621.939455
42407    gdb_42408               C1CC1NC(=O)N2CC2       5.00033    0.867820    0.796660   2.5812   77.86 -0.2372  0.0363  0.2735  1473.8372  0.159406 -419.196671 -419.187582 -419.186638 -419.232357  32.730 -1807.858449 -1819.041287 -1829.710195 -1680.380623
42408    gdb_42409               C1CC1C(=O)OC2CC2       5.07301    0.813350    0.785460   1.6389   78.40 -0.2656  0.0151  0.2807  1526.8578  0.158496 -423.033876 -423.024975 -423.024031 -423.068939  32.485 -1866.578231 -1877.879668 -1888.548576 -1739.069657
42409    gdb_42410               O=C(OC1CC1)C1CN1       5.12541    0.815790    0.789620   2.2174   74.97 -0.2578  0.0005  0.2583  1494.3571  0.147458 -439.072920 -439.064201 -439.063256 -439.107932  31.394 -1742.474521 -1753.000985 -1763.076269 -1621.311319
42410    gdb_42411               O=C(OC1CC1)C1CO1       3.24245    1.025200    0.878670   1.9743   70.23 -0.2674 -0.0072  0.2601  1343.0792  0.134179 -458.946388 -458.937650 -458.936706 -458.982019  30.874 -1675.345491 -1684.971479 -1694.454395 -1561.308280
42411    gdb_42412               C1CC1OC(=O)N2CC2       4.44788    0.928140    0.823560   2.1844   74.62 -0.2566  0.0317  0.2883  1418.8500  0.146768 -439.073239 -439.064417 -439.063472 -439.108513  31.495 -1742.674697 -1753.136527 -1763.211811 -1621.675901
42412    gdb_42413              C1CC(C1)NC(=N)C#N       4.42518    0.793850    0.740940   3.2721   81.67 -0.2457 -0.0404  0.2053  1540.6530  0.148526 -398.134076 -398.125019 -398.124075 -398.169434  32.610 -1756.651205 -1766.965570 -1777.041482 -1635.600953
42413    gdb_42414              C1C(CO1)NC(=N)C#N       4.45968    0.796380    0.741210   1.2744   73.75 -0.2579 -0.0500  0.2079  1486.5447  0.124575 -434.049206 -434.040293 -434.039349 -434.084920  30.815 -1567.061283 -1575.688277 -1584.578197 -1459.349363
42414    gdb_42415                C#CC(=O)CC1CCC1       2.91657    1.000450    0.823280   2.8892   82.58 -0.2578 -0.0580  0.1998  1419.4109  0.157643 -385.858350 -385.849014 -385.848069 -385.894043  33.760 -1893.109939 -1904.139037 -1914.807318 -1766.252720
42415    gdb_42416              C1CC(C1)CC(=O)C#N       2.91955    1.026740    0.825920   3.7414   77.57 -0.2872 -0.0857  0.2016  1383.5309  0.146987 -401.959195 -401.950139 -401.949194 -401.994707  32.022 -1807.786913 -1818.102533 -1828.177818 -1687.193488
42416    gdb_42417                O=C(CC1CCO1)C#C       4.15865    0.821830    0.785140   3.6406   76.21 -0.2472 -0.0587  0.1886  1481.3927  0.133406 -421.781251 -421.772017 -421.771073 -421.817125  32.240 -1708.396390 -1717.711761 -1727.194677 -1594.767688
42417    gdb_42418                O=C(CC1CCO1)C#N       2.99203    1.075340    0.883200   5.2441   70.63 -0.2677 -0.0877  0.1801  1297.4618  0.123125 -437.880570 -437.871656 -437.870712 -437.916401  30.279 -1622.115785 -1630.742779 -1639.632699 -1514.837474
42418    gdb_42419                C#CC(=O)CC1COC1       4.65761    0.804070    0.735940   3.4146   75.57 -0.2456 -0.0641  0.1814  1502.3467  0.133522 -421.778335 -421.769110 -421.768166 -421.814082  32.060 -1706.566574 -1715.887592 -1725.370508 -1592.858178
42419    gdb_42420              C1C(CO1)CC(=O)C#N       4.62406    0.799540    0.733250   2.4184   70.16 -0.2587 -0.0936  0.1650  1480.0906  0.122869 -437.877725 -437.868784 -437.867839 -437.913382  30.280 -1620.330522 -1628.940573 -1637.829865 -1512.943024
42420    gdb_42421                C#CC(=O)CN1CCC1       2.95798    1.016570    0.884590   3.0106   79.64 -0.2250 -0.0573  0.1677  1359.5609  0.145707 -401.892874 -401.883667 -401.882723 -401.928282  32.819 -1766.169889 -1776.390755 -1786.466667 -1645.511203
42421    gdb_42422              C1CN(C1)CC(=O)C#N       2.98434    1.022750    0.892960   4.5221   74.90 -0.2412 -0.0846  0.1566  1330.1413  0.135030 -417.994269 -417.985296 -417.984352 -418.029757  31.118 -1681.191992 -1690.670516 -1700.153432 -1566.960882
42422    gdb_42423                C#CC(=O)NC1CCC1       4.44378    0.782280    0.743620   3.6680   82.64 -0.2520 -0.0249  0.2271  1559.7692  0.146908 -401.932344 -401.923199 -401.922255 -401.967422  33.311 -1790.937669 -1801.197441 -1811.273353 -1670.071905
42423    gdb_42424        O=C([N-]C1C[NH2+]C1)C#N       3.86010    0.983810    0.902210  12.9644   74.76 -0.2063 -0.0107  0.1956  1285.4783  0.126130 -434.016751 -434.008559 -434.007615 -434.050254  29.631 -1546.695478 -1555.774906 -1564.664826 -1437.596136
42424    gdb_42425                C#CC(=O)NC1COC1       4.47947    0.785250    0.740590   3.0423   74.62 -0.2580 -0.0345  0.2236  1507.0552  0.122935 -437.847953 -437.838956 -437.838012 -437.883169  31.542 -1601.648324 -1610.223235 -1619.113155 -1493.984095
42425    gdb_42426                C#CC(=O)OC1CCC1       4.63882    0.860390    0.784620   1.9259   77.24 -0.2770 -0.0402  0.2368  1455.7882  0.134357 -421.808421 -421.799577 -421.798633 -421.843062  31.897 -1725.445810 -1735.005909 -1744.488825 -1611.043389
42426    gdb_42427              C1CC(C1)OC(=O)C#N       4.61953    0.857530    0.782170   4.5666   71.85 -0.3126 -0.0674  0.2452  1432.7390  0.123807 -437.908048 -437.899499 -437.898555 -437.942640  30.076 -1639.358477 -1648.214512 -1657.104432 -1531.302683
42427    gdb_42428                C#CC(=O)OC1COC1       4.63665    0.883170    0.802480   2.0940   69.38 -0.2590 -0.0510  0.2081  1379.7141  0.110413 -457.722910 -457.714210 -457.713266 -457.757769  30.077 -1535.453655 -1543.326383 -1551.623307 -1434.302969
42428    gdb_42429              C1C(CO1)OC(=O)C#N       4.60615    0.879240    0.799420   2.8023   64.11 -0.2738 -0.0791  0.1947  1358.3427  0.099810 -473.820960 -473.812545 -473.811601 -473.855812  28.276 -1448.376741 -1455.539128 -1463.243056 -1353.599036
42429    gdb_42430                N=C(NCC#N)C1CO1       5.13999    0.714640    0.658470   3.0558   72.19 -0.2526  0.0025  0.2551  1618.9209  0.123887 -434.051931 -434.042778 -434.041834 -434.087601  31.666 -1568.771245 -1577.247637 -1586.137557 -1461.031715
42430    gdb_42431                C#CCCC(=O)C1CC1       5.81373    0.654570    0.621200   2.5473   83.64 -0.2456 -0.0150  0.2306  1793.6842  0.156735 -385.869650 -385.859884 -385.858940 -385.905639  35.029 -1900.200791 -1910.960060 -1921.628968 -1773.529314
42431    gdb_42432                O=C(CCC#C)C1CN1       5.91642    0.659180    0.623870   1.9042   80.02 -0.2572 -0.0295  0.2278  1755.5381  0.145742 -401.908959 -401.899410 -401.898466 -401.944606  33.895 -1776.263371 -1786.269629 -1796.345541 -1655.754660
42432    gdb_42433                O=C(CCC#C)C1CO1       3.30542    0.816960    0.690600   2.0042   75.11 -0.2528 -0.0332  0.2196  1583.7042  0.132488 -421.783907 -421.774398 -421.773454 -421.819614  33.455 -1710.063054 -1719.205860 -1728.688776 -1596.329558
42433    gdb_42434                C#CCCC(=O)N1CC1       4.58622    0.737550    0.654070   3.0105   79.95 -0.2502  0.0012  0.2514  1673.3549  0.145186 -401.915063 -401.905359 -401.904415 -401.951695  34.025 -1780.093686 -1790.002680 -1800.078592 -1660.203071
42434    gdb_42435                C1CC1C(=O)CCC#N       5.90627    0.652360    0.620250   4.4052   78.63 -0.2635 -0.0283  0.2351  1759.4714  0.146543 -401.978353 -401.968973 -401.968029 -402.014121  32.900 -1819.808730 -1829.921038 -1839.996950 -1699.375948
42435    gdb_42436                O=C(CCC#N)C1CN1       6.01501    0.656630    0.622630   2.9496   75.07 -0.2705 -0.0429  0.2276  1722.1594  0.135484 -418.016967 -418.007790 -418.006845 -418.052431  31.804 -1695.435192 -1704.785703 -1714.267992 -1581.189021
42436    gdb_42437                O=C(CCC#N)C1CO1       3.36426    0.812790    0.689980   4.1802   70.21 -0.2715 -0.0469  0.2246  1552.5195  0.122264 -437.892054 -437.882927 -437.881983 -437.927567  31.340 -1629.322098 -1637.815433 -1646.705353 -1521.844239
42437    gdb_42438                C1CN1C(=O)CCC#N       4.65273    0.734250    0.652560   4.6561   75.01 -0.2652 -0.0116  0.2536  1642.0785  0.134990 -418.023666 -418.014346 -418.013402 -418.059898  31.912 -1699.638874 -1708.899652 -1718.382568 -1585.874630
42438    gdb_42439                C#CCNC(=O)C1CC1       4.78218    0.735680    0.701860   3.1172   81.18 -0.2488  0.0230  0.2718  1631.4336  0.146279 -401.933822 -401.924265 -401.923321 -401.969809  34.312 -1791.865127 -1801.866366 -1811.942278 -1671.569769
42439    gdb_42440                O=C(NCC#C)C1CN1       4.74106    0.746880    0.706480   3.1134   77.40 -0.2543  0.0104  0.2647  1590.5985  0.135390 -417.973930 -417.964609 -417.963665 -418.009509  33.128 -1668.429087 -1677.689237 -1687.172153 -1554.255079
42440    gdb_42441                O=C(NCC#C)C1CO1       2.87594    0.963040    0.799570   2.2781   71.98 -0.2529  0.0082  0.2611  1413.8754  0.122421 -437.851990 -437.842815 -437.841870 -437.887394  32.388 -1604.181578 -1612.644792 -1621.534084 -1496.635320
42441    gdb_42442                C#CCNC(=O)N1CC1       4.53293    0.795770    0.749520   2.9560   77.00 -0.2470  0.0266  0.2736  1527.4982  0.134664 -417.974574 -417.965155 -417.964211 -418.010592  33.206 -1668.833203 -1678.031857 -1687.514773 -1554.934672
42442    gdb_42443                C1CC1C(=O)NCC#N       4.72515    0.744250    0.718120   4.1541   76.02 -0.2688  0.0050  0.2737  1578.6275  0.136047 -418.040166 -418.031049 -418.030105 -418.075479  32.216 -1709.992773 -1719.380935 -1728.863851 -1595.651848
42443    gdb_42444                O=C(NCC#N)C1CN1       4.62345    0.759870    0.727910   2.4710   72.25 -0.2649 -0.0070  0.2579  1531.8776  0.125048 -434.079483 -434.070570 -434.069626 -434.114636  31.086 -1586.060373 -1594.687367 -1603.577287 -1477.996421
42444    gdb_42445                O=C(NCC#N)C1CO1       2.94506    0.959350    0.814370   2.9306   67.06 -0.2722 -0.0090  0.2632  1373.8152  0.112116 -453.957948 -453.949189 -453.948245 -453.992945  30.298 -1522.067005 -1529.902083 -1538.199007 -1420.642725
42445    gdb_42446                C1CN1C(=O)NCC#N       4.57923    0.800320    0.759400   5.0387   71.96 -0.2636  0.0081  0.2718  1485.0339  0.124380 -434.080762 -434.071740 -434.070796 -434.116397  31.143 -1586.862957 -1595.421552 -1604.311472 -1479.101464
42446    gdb_42447                C#CCOC(=O)C1CC1       4.33890    0.824180    0.798990   1.5270   76.10 -0.2715  0.0096  0.2811  1478.8871  0.133912 -421.810181 -421.800968 -421.800024 -421.845934  32.806 -1726.550225 -1735.878774 -1745.361690 -1612.845595
42447    gdb_42448                O=C(OCC#C)C1CN1       4.18254    0.852330    0.819520   1.7925   72.24 -0.2611 -0.0043  0.2568  1422.3141  0.122893 -437.848887 -437.839883 -437.838939 -437.884199  31.705 -1602.234417 -1610.804935 -1619.694855 -1494.630429
42448    gdb_42449                O=C(OCC#C)C1CO1       3.27909    0.968770    0.888940   1.6945   67.83 -0.2738 -0.0123  0.2615  1322.2199  0.109702 -457.722583 -457.713585 -457.712641 -457.758180  31.148 -1535.248459 -1542.934189 -1551.231113 -1434.560875
42449    gdb_42450                C#CCOC(=O)N1CC1       3.42630    0.958940    0.909050   2.1773   71.86 -0.2618  0.0225  0.2843  1333.4374  0.122349 -437.849518 -437.840448 -437.839504 -437.884873  31.760 -1602.630376 -1611.159478 -1620.049398 -1495.053370
42450    gdb_42451                C1CC1C(=O)OCC#N       4.34955    0.836850    0.809570   4.2144   71.25 -0.2929 -0.0078  0.2852  1434.9617  0.123537 -437.915173 -437.906319 -437.905375 -437.950866  30.773 -1643.829479 -1652.494123 -1661.384043 -1536.464572
42451    gdb_42452                O=C(OCC#N)C1CN1       4.21818    0.862380    0.829250   2.5352   67.55 -0.2720 -0.0216  0.2504  1381.9395  0.112503 -453.952980 -453.944336 -453.943392 -453.988143  29.690 -1518.949540 -1526.856781 -1535.153705 -1417.629427
42452    gdb_42453                O=C(OCC#N)C1CO1       3.35501    0.969570    0.894500   2.4026   63.18 -0.2901 -0.0298  0.2604  1290.2740  0.099337 -473.826651 -473.818034 -473.817090 -473.862035  29.117 -1451.947894 -1458.983525 -1466.687453 -1357.504025
42453    gdb_42454                C1CN1C(=O)OCC#N       3.49711    0.958730    0.915940   3.4566   67.28 -0.2764  0.0023  0.2787  1302.3838  0.111980 -453.954603 -453.945886 -453.944942 -453.989874  29.740 -1519.967988 -1527.829420 -1536.126344 -1418.715645
42454    gdb_42455                 C#CCC(=O)NCC#C       2.32129    1.009060    0.741060   2.9544   77.71 -0.2499  0.0205  0.2703  1480.8307  0.120980 -400.709857 -400.699945 -400.699000 -400.746351  34.932 -1651.667694 -1659.669061 -1668.558354 -1545.061445
42455    gdb_42456                 C#CCC(=O)NCC#N       2.43196    0.986840    0.752030   3.8775   72.78 -0.2677  0.0021  0.2697  1445.9093  0.110628 -416.815760 -416.806247 -416.805302 -416.851996  32.841 -1569.518608 -1576.881171 -1585.177468 -1469.127836
42456    gdb_42457                 C#CCC(=O)OCC#C       7.41461    0.655870    0.607050   1.7759   74.75 -0.2695  0.0036  0.2731  1728.4793  0.108015 -420.581549 -420.571717 -420.570772 -420.618257  33.812 -1583.424208 -1590.587223 -1598.883519 -1483.689810
42457    gdb_42458                 C#CCC(=O)OCC#N       7.49646    0.655070    0.606920   2.3315   69.64 -0.2807 -0.0145  0.2662  1694.8275  0.097615 -436.685340 -436.675871 -436.674926 -436.721887  31.778 -1499.949823 -1506.451444 -1514.154744 -1406.491770
42458    gdb_42459                 C#CCOC(=O)CC#N       7.42867    0.655470    0.606830   5.1531   69.78 -0.2893 -0.0151  0.2742  1696.3486  0.097707 -436.687350 -436.677883 -436.676939 -436.723875  31.763 -1501.211116 -1507.713992 -1515.417920 -1407.739258
42459    gdb_42460               C(C#N)C(=O)OCC#N       7.50571    0.654700    0.606690   1.4044   64.68 -0.3201 -0.0335  0.2867  1662.8898  0.087279 -452.789803 -452.780693 -452.779749 -452.826153  29.768 -1416.897124 -1422.734840 -1429.845772 -1329.692826
42460    gdb_42461                 C#CCCC(=O)CC#C       7.73162    0.595390    0.558430   2.3460   81.44 -0.2517 -0.0228  0.2288  1887.3709  0.130804 -384.640455 -384.630044 -384.629100 -384.679958  36.028 -1756.721486 -1765.298906 -1774.781822 -1645.626037
42461    gdb_42462                 C#CCCC(=O)CC#N       7.77271    0.594530    0.557910   5.0517   76.34 -0.2697 -0.0422  0.2275  1854.8899  0.120595 -400.746666 -400.736678 -400.735734 -400.783992  33.926 -1674.765673 -1682.719349 -1691.609269 -1568.681511
42462    gdb_42463                 C#CCC(=O)CCC#N       7.84957    0.593890    0.557730   3.2814   76.29 -0.2681 -0.0368  0.2313  1852.1348  0.120617 -400.748402 -400.738404 -400.737460 -400.785882  33.895 -1675.855028 -1683.802430 -1692.692350 -1569.867503
42463    gdb_42464               C(CC(=O)CC#N)C#N       7.89338    0.592970    0.557160   2.3671   71.21 -0.2935 -0.0564  0.2372  1819.9348  0.110291 -416.853620 -416.843980 -416.843036 -416.890920  31.850 -1593.276099 -1600.558968 -1608.855892 -1493.552996
42464    gdb_42465                C1CC1CNC(=N)C#N       4.29289    0.722780    0.638930   3.5046   81.08 -0.2496 -0.0386  0.2110  1705.5520  0.147883 -398.129725 -398.120287 -398.119342 -398.165378  33.554 -1753.920913 -1763.996197 -1774.071482 -1633.055777
42465    gdb_42466                N=C(NCC1CN1)C#N       4.38608    0.725870    0.642840   3.0163   77.48 -0.2559 -0.0435  0.2124  1670.5173  0.136628 -414.168345 -414.159020 -414.158075 -414.203980  32.616 -1629.551139 -1638.808152 -1648.290440 -1515.052082
42466    gdb_42467                N=C(NCC1CO1)C#N       4.34440    0.743220    0.650330   3.6580   74.21 -0.2553 -0.0437  0.2116  1630.2557  0.124043 -434.050808 -434.041686 -434.040741 -434.086494  31.632 -1568.066552 -1576.562397 -1585.451689 -1460.337062
42467    gdb_42468                C#CC(=O)CCC1CC1       4.61458    0.663490    0.607330   2.7295   83.53 -0.2613 -0.0548  0.2065  1814.8547  0.156469 -385.858302 -385.848503 -385.847559 -385.894508  35.028 -1893.079819 -1903.818380 -1914.487288 -1766.544512
42468    gdb_42469                C1CC1CCC(=O)C#N       4.61273    0.661450    0.605410   3.7733   78.17 -0.2873 -0.0840  0.2033  1788.9176  0.145879 -401.958954 -401.949463 -401.948519 -401.994972  33.214 -1807.635683 -1817.678337 -1827.754249 -1687.359778
42469    gdb_42470                O=C(CCC1CO1)C#C       4.59429    0.682440    0.618460   1.8463   76.53 -0.2665 -0.0582  0.2084  1734.9907  0.132587 -421.780964 -421.771435 -421.770491 -421.816970  33.235 -1708.216295 -1717.346551 -1726.829467 -1594.670424
42470    gdb_42471                O=C(CCC1CO1)C#N       4.60349    0.681380    0.618480   3.9701   71.14 -0.2813 -0.0876  0.1937  1706.0205  0.121993 -437.880950 -437.871731 -437.870787 -437.916762  31.420 -1622.354238 -1630.789842 -1639.679762 -1515.064005
42471    gdb_42472                C#CC(=O)CCN1CC1       4.79357    0.687970    0.627240   2.2550   80.54 -0.2371 -0.0571  0.1799  1740.6157  0.144744 -401.891628 -401.882029 -401.881085 -401.927528  33.939 -1765.388012 -1775.362896 -1785.438808 -1645.038061
42472    gdb_42473                C1CN1CCC(=O)C#N       4.80971    0.684180    0.624150   3.7895   75.23 -0.2499 -0.0865  0.1635  1717.6884  0.134130 -417.991867 -417.982575 -417.981631 -418.027553  32.138 -1679.684716 -1688.963064 -1698.445980 -1565.577852
42473    gdb_42474                C1CC1NCC(=O)C#N       4.10585    0.832610    0.792470   2.7857   75.02 -0.2329 -0.0904  0.1425  1454.9108  0.134595 -417.994067 -417.984799 -417.983855 -418.029385  32.725 -1681.065236 -1690.358644 -1699.841560 -1566.727448
42474    gdb_42475                C#CC(=O)COC1CC1       4.49557    0.846020    0.787540   3.0689   76.74 -0.2466 -0.0616  0.1850  1457.5164  0.132487 -421.769476 -421.760128 -421.759184 -421.804806  33.380 -1701.007472 -1710.251307 -1719.734223 -1587.037404
42475    gdb_42476                C1CC1OCC(=O)C#N       4.50116    0.840990    0.782640   3.0940   71.31 -0.2661 -0.0909  0.1752  1436.6904  0.121735 -437.868856 -437.859768 -437.858823 -437.904111  31.671 -1614.765145 -1623.282952 -1632.172244 -1507.125388
42476    gdb_42477                C#CC(=O)NCC1CC1       4.25511    0.731030    0.646640   3.7883   81.95 -0.2542 -0.0229  0.2313  1701.8092  0.146298 -401.927287 -401.917732 -401.916788 -401.963335  34.246 -1787.764356 -1797.766849 -1807.842761 -1667.507276
42477    gdb_42478                O=C(NCC1CN1)C#C       4.37050    0.730470    0.646430   2.6061   78.45 -0.2555 -0.0283  0.2272  1673.9480  0.135080 -417.966154 -417.956761 -417.955817 -418.001983  33.250 -1663.549577 -1672.764546 -1682.247463 -1549.532447
42478    gdb_42479        O=C([N-]CC1C[NH2+]1)C#N       3.22554    0.917290    0.777640   6.5410   72.12 -0.2722 -0.0446  0.2276  1428.1541  0.124947 -434.071802 -434.062944 -434.062000 -434.106855  30.996 -1581.240476 -1589.901983 -1598.791903 -1473.113773
42479    gdb_42480                O=C(NCC1CO1)C#C       4.31234    0.752590    0.665880   2.2787   74.85 -0.2605 -0.0281  0.2324  1616.3508  0.122369 -437.849325 -437.840060 -437.839116 -437.885077  32.420 -1602.509266 -1610.916004 -1619.805924 -1495.181382
42480    gdb_42481                C#CC(=O)OCC1CC1       4.44289    0.751910    0.672140   2.1760   77.29 -0.2760 -0.0388  0.2371  1641.6098  0.133738 -421.802431 -421.793153 -421.792209 -421.837992  32.861 -1721.687031 -1730.974791 -1740.457707 -1607.861918
42481    gdb_42482                C1CC1COC(=O)C#N       4.43633    0.750740    0.671090   4.6751   72.06 -0.3058 -0.0663  0.2395  1615.7933  0.123213 -437.902130 -437.893163 -437.892219 -437.937552  31.028 -1635.644879 -1644.238615 -1653.128535 -1528.109917
42482    gdb_42483                O=C(OCC1CN1)C#C       4.50620    0.758190    0.676150   0.4947   73.96 -0.2568 -0.0445  0.2123  1605.7973  0.122567 -437.840871 -437.831783 -437.830839 -437.876250  31.811 -1597.204305 -1605.722112 -1614.612032 -1489.642360
42483    gdb_42484                O=C(OCC1CN1)C#N       4.51757    0.755430    0.674030   4.3081   68.77 -0.2691 -0.0724  0.1967  1582.3147  0.112003 -453.939645 -453.930867 -453.929922 -453.974883  29.999 -1510.581708 -1518.404863 -1526.701159 -1409.308658
42484    gdb_42485                O=C(OCC1CO1)C#C       4.66022    0.749180    0.670160   1.7567   70.38 -0.2798 -0.0446  0.2352  1597.9520  0.109672 -457.721925 -457.712914 -457.711970 -457.757284  31.105 -1534.835558 -1542.513131 -1550.810055 -1433.998627
42485    gdb_42486                O=C(OCC1CO1)C#N       4.65892    0.748540    0.670960   4.9191   65.11 -0.2933 -0.0726  0.2206  1569.9798  0.099119 -473.820570 -473.811864 -473.810919 -473.855845  29.281 -1448.132012 -1455.111795 -1462.815095 -1353.619744
42486    gdb_42487                 C#CCCNC(=N)C#N       6.26000    0.646380    0.617320   2.4138   79.57 -0.2530 -0.0468  0.2061  1721.6829  0.123011 -396.908701 -396.898884 -396.897939 -396.944411  34.264 -1615.568984 -1623.629337 -1632.518629 -1508.110577
42487    gdb_42488               C(CNC(=N)C#N)C#N       6.42044    0.646740    0.616520   2.3213   74.23 -0.2711 -0.0585  0.2126  1684.8691  0.112596 -413.016044 -413.006512 -413.005568 -413.051758  32.273 -1534.323511 -1541.673524 -1549.970448 -1433.244989
42488    gdb_42489                 C#CCCCC(=O)C#C       6.19692    0.579300    0.534960   2.9892   82.56 -0.2630 -0.0595  0.2035  1948.1815  0.131469 -384.637991 -384.627773 -384.626828 -384.674566  35.662 -1755.175303 -1763.873833 -1773.356122 -1642.242509
42489    gdb_42490                 C#CCCCC(=O)C#N       6.20810    0.576420    0.532580   3.1007   77.07 -0.2726 -0.0891  0.1835  1923.5523  0.120896 -400.737959 -400.728058 -400.727114 -400.774279  33.830 -1669.301952 -1677.310222 -1686.200142 -1562.586516
42490    gdb_42491                 C#CC(=O)CCCC#N       6.26797    0.576930    0.533470   5.8942   77.37 -0.2785 -0.0691  0.2094  1914.8034  0.121342 -400.745971 -400.736153 -400.735208 -400.782293  33.496 -1674.329554 -1682.389907 -1691.279200 -1567.615373
42491    gdb_42492               C(CC#N)CC(=O)C#N       6.27235    0.574130    0.531110   2.6900   71.87 -0.3115 -0.0992  0.2124  1890.2107  0.110734 -416.844746 -416.835237 -416.834293 -416.880812  31.705 -1587.707584 -1595.072657 -1603.369581 -1487.210135
42492    gdb_42493                 C#CCNCC(=O)C#C       5.92726    0.669560    0.639460   2.6208   79.65 -0.2341 -0.0654  0.1687  1688.4270  0.120511 -400.671955 -400.662017 -400.661073 -400.707961  34.802 -1627.883848 -1635.868900 -1644.758820 -1520.971374
42493    gdb_42494                 C#CCNCC(=O)C#N       2.61102    1.066650    0.926010   2.7930   71.89 -0.2546 -0.0888  0.1658  1279.3665  0.109980 -416.771860 -416.762253 -416.761309 -416.807817  32.947 -1541.970963 -1549.274540 -1557.571464 -1441.405116
42494    gdb_42495                 C#CC(=O)CNCC#N       6.22929    0.660920    0.631870   5.9672   74.37 -0.2540 -0.0769  0.1772  1668.1118  0.110243 -416.778996 -416.769423 -416.768479 -416.814868  32.716 -1546.448867 -1553.773780 -1562.070704 -1445.829682
42495    gdb_42496               C(C#N)NCC(=O)C#N       6.32696    0.653870    0.624400   2.0066   68.86 -0.2736 -0.1064  0.1672  1653.0781  0.099430 -432.876610 -432.867279 -432.866335 -432.912436  31.062 -1459.098360 -1465.685949 -1473.389877 -1364.827682
42496    gdb_42497                 C#CCOCC(=O)C#C       6.40061    0.633530    0.580650   3.8778   76.56 -0.2663 -0.0614  0.2050  1790.0705  0.107244 -420.542019 -420.532096 -420.531151 -420.578199  33.874 -1558.618777 -1565.724689 -1574.020985 -1458.553054
42497    gdb_42498                 C#CCOCC(=O)C#N       6.40468    0.631090    0.578630   3.9024   71.29 -0.2789 -0.0911  0.1877  1764.5469  0.096536 -436.641236 -436.631590 -436.630646 -436.677277  32.139 -1472.274166 -1478.664718 -1486.368646 -1378.498594
42498    gdb_42499                 C#CC(=O)COCC#N       6.47473    0.632050    0.580020   6.7068   71.34 -0.2815 -0.0721  0.2094  1757.0953  0.096987 -436.646499 -436.636942 -436.635998 -436.682531  31.811 -1475.576746 -1482.023146 -1489.727074 -1381.795526
42499    gdb_42500               C(C#N)OCC(=O)C#N       6.46953    0.629770    0.578060   3.9839   66.03 -0.3151 -0.1026  0.2125  1731.5305  0.086250 -452.744311 -452.735030 -452.734086 -452.780173  30.108 -1388.350485 -1394.080897 -1401.191829 -1300.839962
42500    gdb_42501                 C#CCCNC(=O)C#C       6.43228    0.647750    0.620250   3.6895   80.43 -0.2566 -0.0310  0.2256  1731.2871  0.121238 -400.706775 -400.696796 -400.695852 -400.742851  34.997 -1649.733711 -1657.693035 -1666.582955 -1542.865163
42501    gdb_42502                 C#CC(=O)NCCC#N       6.61020    0.651620    0.622950   5.8313   75.08 -0.2771 -0.0432  0.2339  1686.6143  0.111002 -416.814322 -416.804741 -416.803797 -416.849946  32.908 -1568.616250 -1575.936143 -1584.233067 -1467.841442
42502    gdb_42503                 C#CCCOC(=O)C#C       6.24358    0.637130    0.582310   1.9239   76.03 -0.2731 -0.0455  0.2276  1784.9132  0.108685 -420.581696 -420.571988 -420.571044 -420.617752  33.470 -1583.516451 -1590.757278 -1599.054202 -1483.372918
42503    gdb_42504                 C#CCCOC(=O)C#N       6.23251    0.635120    0.580540   3.8519   70.63 -0.2840 -0.0736  0.2104  1759.8920  0.098147 -436.680422 -436.671022 -436.670078 -436.716387  31.623 -1496.863734 -1503.408653 -1511.112581 -1403.040471
42504    gdb_42505                 C#CC(=O)OCCC#N       6.27119    0.634860    0.580660   4.4578   70.93 -0.2946 -0.0568  0.2378  1752.9834  0.098373 -436.687966 -436.678619 -436.677675 -436.723900  31.392 -1501.597662 -1508.175838 -1515.879766 -1407.754946
42505    gdb_42506               C(COC(=O)C#N)C#N       6.25342    0.632840    0.578830   1.2971   65.55 -0.3334 -0.0856  0.2478  1728.3272  0.087800 -452.785240 -452.776194 -452.775250 -452.821052  29.591 -1414.033801 -1419.911677 -1427.022609 -1326.491903
42506    gdb_42507              O=C1C(CC11CC1)C#C       3.39013    1.144560    0.988670   2.9660   81.67 -0.2356 -0.0262  0.2094  1224.1461  0.134018 -384.651537 -384.642906 -384.641962 -384.685302  32.309 -1763.675540 -1773.369927 -1782.852843 -1648.979445
42507    gdb_42508              O=C1C(CC11CC1)C#N       3.36343    1.153740    0.995270   5.5286   76.36 -0.2623 -0.0451  0.2172  1194.0283  0.123832 -400.758196 -400.749964 -400.749019 -400.791737  30.149 -1682.000851 -1691.056434 -1699.945726 -1573.541568
42508    gdb_42509              O=C1C(CC11CN1)C#C       3.58465    1.137490    0.976310   2.0011   78.42 -0.2432 -0.0388  0.2044  1206.5590  0.122841 -400.691340 -400.682902 -400.681957 -400.724798  31.330 -1640.048110 -1648.974425 -1657.863718 -1531.536743
42509    gdb_42510              O=C1C(CC11CN1)C#N       3.57440    1.143240    0.979170   5.0454   73.20 -0.2698 -0.0579  0.2119  1178.6357  0.112600 -416.797303 -416.789256 -416.788312 -416.830538  29.200 -1557.936675 -1566.219166 -1574.516090 -1455.662748
42510    gdb_42511              O=C1C(CC11CO1)C#C       3.62594    1.132400    0.966290   3.2397   74.16 -0.2443 -0.0477  0.1966  1196.7368  0.109866 -420.567499 -420.559155 -420.558211 -420.600898  30.688 -1574.607706 -1582.704455 -1591.001379 -1472.796881
42511    gdb_42512              O=C1C(NC11CC1)C#C       3.17013    1.216920    1.046770   2.3269   78.09 -0.2374 -0.0322  0.2052  1168.2944  0.122435 -400.687721 -400.679223 -400.678279 -400.721303  31.697 -1637.777155 -1646.665820 -1655.555740 -1529.343599
42512    gdb_42513              O=C1C(NC11CC1)C#N       3.13825    1.231040    1.056990   4.1219   72.82 -0.2587 -0.0520  0.2067  1137.6813  0.112095 -416.792281 -416.784165 -416.783221 -416.825605  29.638 -1554.785324 -1563.024518 -1571.321442 -1452.567246
42513    gdb_42514              O=C1C(OC11CC1)C#C       3.19761    1.231860    1.047590   1.2739   74.72 -0.2496 -0.0382  0.2114  1152.2609  0.109521 -420.565931 -420.557589 -420.556645 -420.599264  30.885 -1573.623772 -1581.721776 -1590.018700 -1471.771531
42514    gdb_42515              O=C1C(OC11CC1)C#N       3.17245    1.243520    1.054240   4.3458   69.42 -0.2763 -0.0588  0.2175  1123.7568  0.099146 -436.668976 -436.661001 -436.660057 -436.702093  28.855 -1489.681266 -1497.120385 -1504.824313 -1394.070857
42515    gdb_42516               O=C1C(CC1C#C)C#C       3.77851    1.031180    0.887860   2.4427   80.31 -0.2420 -0.0362  0.2057  1276.3265  0.109221 -383.423273 -383.414389 -383.413445 -383.457546  32.496 -1620.780446 -1628.538967 -1636.835891 -1519.774087
42516    gdb_42517               O=C1C(CC1C#N)C#C       3.84103    1.028270    0.881020   4.1543   74.84 -0.2653 -0.0565  0.2089  1254.8487  0.098950 -399.528531 -399.520023 -399.519079 -399.562669  30.364 -1538.226617 -1545.331901 -1553.035829 -1443.512918
42517    gdb_42518               O=C1C(CC1C#N)C#N       3.89164    1.028620    0.877640   2.6047   69.26 -0.2941 -0.0773  0.2168  1229.7196  0.088620 -415.631813 -415.623650 -415.622706 -415.665991  28.310 -1454.432830 -1460.865425 -1467.976357 -1366.121606
42518    gdb_42519               O=C1C(NC1C#C)C#C       3.86738    1.052500    0.894830   2.3096   77.15 -0.2455 -0.0423  0.2032  1247.9267  0.097857 -399.458594 -399.449886 -399.448942 -399.492499  31.708 -1494.340520 -1501.320303 -1509.024231 -1399.480612
42519    gdb_42520               O=C1C(NC1C#N)C#C       3.88137    1.055430    0.895230   5.1192   71.40 -0.2692 -0.0622  0.2070  1220.8633  0.087525 -415.562593 -415.554244 -415.553300 -415.596311  29.659 -1410.996657 -1417.312535 -1424.423467 -1322.396779
42520    gdb_42521               O=C1C(NC1C#N)C#N       3.88466    1.058220    0.895950   1.9737   65.96 -0.2975 -0.0832  0.2143  1195.0782  0.077063 -431.664102 -431.656098 -431.655154 -431.697586  27.718 -1326.090297 -1331.733485 -1338.251421 -1243.720955
42521    gdb_42522               O=C1C(OC1C#C)C#C       4.02392    1.063650    0.892210   0.5630   73.81 -0.2550 -0.0495  0.2055  1230.0038  0.085012 -419.336475 -419.327868 -419.326924 -419.370467  30.790 -1429.980687 -1436.135295 -1443.246227 -1341.912936
42522    gdb_42523               O=C1C(OC1C#N)C#C       4.01095    1.067300    0.893670   3.8517   68.21 -0.2800 -0.0707  0.2093  1203.4601  0.074622 -435.438306 -435.430058 -435.429114 -435.472072  28.773 -1345.276385 -1350.767088 -1357.285024 -1263.444191
42523    gdb_42524               O=C1C(OC1C#N)C#N       4.00019    1.071430    0.895570   0.0754   62.62 -0.3120 -0.0926  0.2194  1176.7483  0.064174 -451.537759 -451.529857 -451.528912 -451.571299  26.825 -1259.079866 -1263.898507 -1269.822820 -1183.483229
42524    gdb_42525             C1CC12CC3(C2=O)CC3       3.29351    1.269700    1.078310   2.8653   83.38 -0.2323 -0.0159  0.2163  1180.8554  0.158839 -385.877622 -385.869246 -385.868302 -385.910785  32.044 -1905.203293 -1916.834800 -1927.503708 -1776.758476
42525    gdb_42526             O=C1C2(CC2)CC11CN1       3.34452    1.277330    1.081690   2.0695   80.05 -0.2400 -0.0289  0.2111  1155.2558  0.147721 -401.917715 -401.909526 -401.908582 -401.950691  31.057 -1781.757840 -1792.617510 -1802.693422 -1659.573052
42526    gdb_42527             O=C1C2(CC2)CC11CO1       3.35207    1.275460    1.075930   3.4681   75.70 -0.2400 -0.0379  0.2021  1142.2607  0.134705 -421.794405 -421.786307 -421.785362 -421.827356  30.429 -1716.650643 -1726.678865 -1736.161153 -1601.187732
42527    gdb_42528           C1CC12C(=O)C3(N2)CC3       3.26162    1.305700    1.098020   2.4234   79.59 -0.2277 -0.0212  0.2065  1150.8781  0.147075 -401.913537 -401.905302 -401.904357 -401.946485  31.573 -1779.136107 -1789.966912 -1800.042197 -1656.933749
42528    gdb_42529           C1CC12C(=O)C3(O2)CC3       3.21569    1.341400    1.115600   1.4337   76.17 -0.2377 -0.0278  0.2100  1125.8337  0.134043 -421.793486 -421.785375 -421.784431 -421.826271  30.914 -1716.073963 -1726.094026 -1735.576942 -1600.506885
42529    gdb_42530             O=C1C2(CN2)CC11CN1       3.40038    1.284030    1.083360   0.4453   76.89 -0.2454 -0.0424  0.2029  1130.8838  0.136505 -417.957094 -417.949075 -417.948131 -417.989953  30.108 -1657.864345 -1667.941512 -1677.424428 -1541.983513
42530    gdb_42531             O=C1C2(CN2)CC11CO1       3.41633    1.282250    1.077560   1.7781   72.55 -0.2457 -0.0517  0.1940  1117.8916  0.123460 -437.833722 -437.825780 -437.824835 -437.866618  29.492 -1592.718243 -1601.955176 -1610.844468 -1483.598193
42531    gdb_42532             O=C1C2(CO2)CC11CO1       3.42641    1.280900    1.071860   2.6633   68.18 -0.2461 -0.0609  0.1852  1105.1284  0.110375 -457.709761 -457.701888 -457.700944 -457.742714  28.904 -1527.202539 -1535.594217 -1543.891141 -1424.855821
42532    gdb_42533            O=C1C2C3C(C#C)C2C13       5.80482    1.064340    1.004560   2.7767   76.41 -0.2473 -0.0063  0.2410  1144.3220  0.111943 -383.395517 -383.388375 -383.387431 -383.427183  27.908 -1603.363306 -1612.214948 -1620.511872 -1500.721031
42533    gdb_42534            O=C1C2C3C(C#C)N2C13       5.93117    1.091270    1.030390   3.2410   73.80 -0.2551 -0.0307  0.2244  1109.6201  0.099779 -399.418148 -399.411073 -399.410129 -399.449736  27.329 -1468.960291 -1476.964796 -1484.668724 -1372.646445
42534    gdb_42535            O=C1C2C3C(C#N)C2C13       5.84229    1.067870    1.009040   2.8317   70.79 -0.2626 -0.0242  0.2383  1115.0566  0.101686 -399.501747 -399.494972 -399.494028 -399.533225  25.814 -1521.419416 -1529.612173 -1537.316101 -1425.036543
42535    gdb_42536            O=C1C2C3C(C#N)N2C13       5.96559    1.095050    1.034940   3.2441   68.04 -0.2767 -0.0503  0.2264  1081.1930  0.089416 -415.521876 -415.515153 -415.514209 -415.553282  25.308 -1385.446373 -1392.782581 -1399.893513 -1295.395694
42536    gdb_42537            N=C1C2CC3(C#N)C2N13       4.25657    1.277530    1.166810   3.3714   73.14 -0.2805 -0.0177  0.2629  1026.4123  0.102115 -395.673626 -395.666762 -395.665817 -395.704975  26.527 -1468.399925 -1476.536207 -1484.239508 -1371.575914
42537    gdb_42538              O=C1C2C3C1CC23C#C       4.43319    1.209270    1.111550   2.9929   77.38 -0.2441 -0.0082  0.2359  1077.0990  0.111900 -383.424723 -383.417459 -383.416515 -383.456344  28.692 -1621.690334 -1630.465420 -1638.762344 -1519.019821
42538    gdb_42539              O=C1C2C3C1CC23C#N       4.42753    1.215860    1.117330   2.8249   71.36 -0.2630 -0.0272  0.2357  1048.7176  0.101710 -399.529336 -399.522453 -399.521509 -399.560766  26.518 -1538.731762 -1546.856748 -1554.560676 -1442.318769
42539    gdb_42540              O=C1C2C3C1NC23C#C       4.62940    1.219440    1.130010   4.0459   73.69 -0.2312 -0.0132  0.2180  1050.1115  0.100215 -399.450989 -399.443853 -399.442909 -399.482502  28.054 -1489.568314 -1497.534541 -1505.238469 -1393.207404
42540    gdb_42541              O=C1C2C3C1NC23C#N       4.61385    1.226500    1.136100   3.5529   67.78 -0.2520 -0.0342  0.2178  1022.2577  0.089902 -415.553332 -415.546560 -415.545616 -415.584664  25.964 -1405.185296 -1412.490756 -1419.601688 -1315.088182
42541    gdb_42542              O=C1C2C3C1OC23C#C       4.71861    1.229990    1.145990   3.4711   69.93 -0.2369 -0.0238  0.2131  1028.5983  0.087230 -419.329413 -419.322360 -419.321416 -419.360901  27.384 -1425.549218 -1432.678976 -1439.789908 -1335.910185
42542    gdb_42543              O=C1C2C3C1OC23C#N       4.71677    1.236130    1.151310   3.2719   64.08 -0.2592 -0.0461  0.2131  1001.4860  0.076873 -435.429995 -435.423303 -435.422359 -435.461297  25.320 -1340.061157 -1346.528265 -1353.046201 -1256.682781
42543    gdb_42544              O=C1C2C3N1CC23C#C       4.63232    1.219940    1.143970   3.8144   73.86 -0.2492 -0.0204  0.2288  1044.3031  0.100222 -399.460684 -399.453556 -399.452612 -399.492253  27.719 -1495.652014 -1503.623261 -1511.327189 -1399.326245
42544    gdb_42545              O=C1C2C3N1CC23C#N       4.63399    1.225980    1.148200   1.2879   67.85 -0.2714 -0.0403  0.2311  1016.8431  0.089941 -415.563533 -415.556774 -415.555830 -415.594912  25.612 -1411.586516 -1418.900133 -1426.011065 -1321.518894
42545    gdb_42546            O=C1C2CC3(C#C)C2N13       4.32251    1.267530    1.160290   4.0596   73.50 -0.2569 -0.0143  0.2426  1034.8581  0.100046 -399.467836 -399.460700 -399.459756 -399.499377  27.811 -1500.139958 -1508.106185 -1515.810113 -1403.796619
42546    gdb_42547            O=C1C2CC3(C#N)C2N13       4.32368    1.274090    1.165450   4.6854   67.55 -0.2777 -0.0338  0.2439  1007.6917  0.089742 -415.570189 -415.563418 -415.562474 -415.601538  25.731 -1415.763215 -1423.069303 -1430.180235 -1325.676768
42547    gdb_42548              O=C1C2N3C1CC23C#C       4.63680    1.224330    1.121670   2.7462   74.13 -0.2552 -0.0283  0.2269  1052.7387  0.100306 -399.468451 -399.461329 -399.460385 -399.499969  27.693 -1500.525876 -1508.500888 -1516.204816 -1404.168104
42548    gdb_42549              O=C1C2N3C1CC23C#N       4.62990    1.230030    1.126190   2.4440   68.12 -0.2763 -0.0481  0.2281  1025.7241  0.089963 -415.570440 -415.563673 -415.562729 -415.601780  25.638 -1415.920720 -1423.229318 -1430.340250 -1325.828626
42549    gdb_42550            O=C1C2C3C(C#C)C1N23       2.75703    1.717450    1.289060   2.7714   70.70 -0.2544 -0.0213  0.2331   957.3588  0.100600 -399.464321 -399.457278 -399.456333 -399.495955  27.219 -1497.934264 -1505.958849 -1513.662150 -1401.649283
42550    gdb_42551            O=C1C2C3C(C#N)C1N23       2.78216    1.712070    1.290830   4.0321   65.73 -0.2720 -0.0389  0.2331   935.8609  0.090212 -415.568301 -415.561604 -415.560660 -415.599761  25.220 -1414.578478 -1421.931001 -1429.041933 -1324.561685
42551    gdb_42552            O=C1C2C3C(C2C#C)N13       4.65619    1.238120    1.112920   3.8068   71.57 -0.2517 -0.0134  0.2384  1047.6805  0.100249 -399.463743 -399.456646 -399.455702 -399.495358  27.416 -1497.571564 -1505.562263 -1513.266191 -1401.274660
42552    gdb_42553            O=C1C2C3C(C2C#N)N13       4.65673    1.245510    1.118670   0.9459   66.14 -0.2731 -0.0325  0.2406  1019.2232  0.089909 -415.568500 -415.561768 -415.560824 -415.599920  25.351 -1414.703353 -1422.033913 -1429.144845 -1324.661459
42553    gdb_42554            O=C1C2C3C1C(C#C)N23       2.71502    1.797160    1.341900   2.2037   70.93 -0.2407 -0.0175  0.2232   934.3262  0.100151 -399.453281 -399.446232 -399.445288 -399.484849  27.383 -1491.006565 -1499.027385 -1506.731313 -1394.680168
42554    gdb_42555            O=C1C2C3C1C(C#N)N23       2.74071    1.790440    1.342770   5.1303   65.71 -0.2606 -0.0378  0.2228   913.9737  0.089711 -415.556206 -415.549492 -415.548548 -415.587611  25.420 -1406.988757 -1414.330612 -1421.441544 -1316.937451
42555    gdb_42556              O=C1C2C3C2C1C3C#C       4.42128    1.223470    1.086790   3.1167   75.52 -0.2418 -0.0048  0.2370  1080.7283  0.111978 -383.419348 -383.412136 -383.411191 -383.451021  28.316 -1618.317473 -1627.125189 -1635.421486 -1515.679591
42556    gdb_42557              O=C1C2C3C2C1C3C#N       4.42591    1.230790    1.092680   2.8909   69.98 -0.2608 -0.0227  0.2380  1051.6299  0.101708 -399.525760 -399.518917 -399.517973 -399.557242  26.214 -1536.487789 -1544.637876 -1552.341804 -1440.107427
42557    gdb_42558              O=C1C2C3C2N1C3C#C       4.29143    1.303520    1.134690   4.1192   72.22 -0.2542 -0.0144  0.2397  1032.8194  0.100104 -399.454296 -399.447215 -399.446271 -399.485897  27.429 -1491.643486 -1499.644226 -1507.348154 -1395.337798
42558    gdb_42559              O=C1C2C3C2N1C3C#N       4.30862    1.310430    1.140430   4.5772   66.58 -0.2741 -0.0336  0.2404  1004.8355  0.089736 -415.558459 -415.551731 -415.550786 -415.589874  25.402 -1408.402535 -1415.735605 -1422.845910 -1318.357503
42559    gdb_42560           O=C1C2C3C(N13)C21CC1       3.33669    1.606060    1.339340   4.2711   72.36 -0.2468  0.0031  0.2499   961.8908  0.124590 -400.684178 -400.677320 -400.676375 -400.715381  27.489 -1635.553890 -1645.471670 -1654.360963 -1525.627491
42560    gdb_42561           O=C1C2C3C(N13)C21CN1       3.37870    1.629600    1.353790   4.6350   68.76 -0.2524 -0.0029  0.2494   935.5980  0.113408 -416.726198 -416.719531 -416.718587 -416.757257  26.521 -1513.317647 -1522.466101 -1530.763025 -1409.678261
42561    gdb_42562           O=C1C2C3C(N13)C21CO1       3.42611    1.640120    1.362840   5.1955   65.13 -0.2553 -0.0053  0.2500   916.4674  0.100736 -436.609186 -436.602651 -436.601707 -436.640154  25.706 -1452.162503 -1460.505235 -1468.209163 -1355.203577
42562    gdb_42563           O=C1C2C3C1C1(CC1)N23       3.33938    1.607630    1.347350   2.3795   72.78 -0.2331 -0.0077  0.2254   959.4427  0.124327 -400.675866 -400.669021 -400.668077 -400.707004  27.573 -1630.338035 -1640.263973 -1649.153893 -1520.370848
42563    gdb_42564           O=C1C2C3C2C2(CC2)C13       3.23778    1.572820    1.305660   3.4309   76.34 -0.2312  0.0090  0.2402   994.3483  0.136285 -384.639135 -384.632159 -384.631214 -384.670402  28.396 -1755.893174 -1766.626088 -1776.108376 -1639.629561
42564    gdb_42565           O=C1C2C3C2C2(CC2)N13       3.13650    1.758190    1.390770   4.0632   72.57 -0.2388  0.0016  0.2404   934.0729  0.124435 -400.678365 -400.671534 -400.670590 -400.709497  27.534 -1631.906180 -1641.840903 -1650.730823 -1521.935228
42565    gdb_42566           O=C1C2C3C2C2(CN2)C13       3.29520    1.588400    1.318760   4.6119   72.86 -0.2309  0.0061  0.2370   969.0173  0.125142 -400.681743 -400.674962 -400.674018 -400.712854  27.412 -1634.025906 -1643.992004 -1652.881924 -1524.041776
42566    gdb_42567           O=C1C2C3C2C2(CO2)C13       3.31969    1.606970    1.328320   4.5837   69.05 -0.2420  0.0011  0.2430   948.2582  0.112502 -420.565990 -420.559331 -420.558387 -420.597039  26.599 -1573.660795 -1582.814896 -1591.111820 -1470.375324
42567    gdb_42568             O=C1C2C3N2C1C31CC1       3.32949    1.571600    1.302430   3.1075   73.09 -0.2423 -0.0140  0.2283   978.9981  0.124852 -400.684280 -400.677438 -400.676494 -400.715475  27.361 -1635.617896 -1645.545716 -1654.435636 -1525.686477
42568    gdb_42569             O=C1C2C3N2C1C31CN1       3.37782    1.591110    1.317020   3.8918   69.72 -0.2433 -0.0178  0.2255   952.9048  0.113630 -416.725931 -416.719275 -416.718331 -416.756981  26.414 -1513.150102 -1522.305459 -1530.602383 -1409.505068
42569    gdb_42570             O=C1C2C3N2C1C31CO1       3.39653    1.611800    1.327980   3.3553   65.97 -0.2559 -0.0235  0.2323   931.6427  0.100940 -436.609128 -436.602591 -436.601647 -436.640116  25.619 -1452.126107 -1460.467584 -1468.171512 -1355.179732
42570    gdb_42571           N=C1C2OC3C4C(C23)N14       3.07698    2.204370    1.703160   3.8228   68.26 -0.2361 -0.0075  0.2287   802.7247  0.115391 -416.731181 -416.725485 -416.724540 -416.761109  23.988 -1516.444524 -1526.202289 -1534.498586 -1412.095425
42571    gdb_42572             O=C1C2C3C2C2C3CC12       2.95045    2.079750    1.609960   3.4271   74.31 -0.2262 -0.0052  0.2210   859.1789  0.139011 -384.671617 -384.665619 -384.664674 -384.701761  25.680 -1776.275921 -1787.622539 -1797.104827 -1659.307616
42572    gdb_42573             O=C1C2C3C2C2C3CN12       3.04085    2.193650    1.685380   4.3839   70.54 -0.2386  0.0000  0.2386   818.0098  0.127529 -400.712563 -400.706762 -400.705818 -400.742540  24.630 -1653.365733 -1663.946790 -1672.836710 -1542.670008
42573    gdb_42574             O=C1C2C3C2C2C3OC12       3.05360    2.124610    1.652580   4.1244   66.79 -0.2265 -0.0207  0.2058   815.5941  0.114993 -420.588887 -420.583138 -420.582194 -420.618882  24.143 -1588.028869 -1597.754003 -1606.050927 -1484.082003
42574    gdb_42575             O=C1C2C3C2N2C3CC12       3.03758    2.123170    1.639050   2.8180   70.61 -0.2292 -0.0170  0.2122   832.4693  0.127336 -400.708507 -400.702632 -400.701688 -400.738578  24.755 -1650.820557 -1661.355178 -1670.245098 -1540.183817
42575    gdb_42576             O=C1C2C3C2N2CC1C32       3.09474    2.083520    1.640580   2.2256   70.95 -0.2265 -0.0120  0.2146   831.4891  0.127318 -400.705924 -400.700073 -400.699129 -400.735956  24.772 -1649.199701 -1659.749382 -1668.639302 -1538.538489
42576    gdb_42577           O=C1C2C3C4C(CC14)N23       3.03116    2.102460    1.642130   3.1380   71.06 -0.2400 -0.0201  0.2198   833.6390  0.127094 -400.706863 -400.700944 -400.700000 -400.736959  24.938 -1649.788932 -1660.295943 -1669.185863 -1539.167880
42577    gdb_42578           O=C1C2C3C4C(CN14)N23       3.12615    2.211060    1.714710   3.5167   67.56 -0.2414 -0.0178  0.2236   794.3704  0.115545 -416.746703 -416.740976 -416.740032 -416.776643  23.902 -1526.184719 -1535.923031 -1544.219955 -1421.843150
42578    gdb_42579             O=C1C2C3C4CC1C4N23       3.00750    2.112530    1.623310   3.1341   70.55 -0.2423 -0.0227  0.2197   837.3031  0.127317 -400.711600 -400.705702 -400.704758 -400.741701  24.813 -1652.761442 -1663.281630 -1672.171550 -1542.143528
42579    gdb_42580             O=C1C2C3C4NC1C4N23       3.06717    2.138040    1.645420   3.6110   67.03 -0.2310 -0.0264  0.2046   814.2282  0.115741 -416.743824 -416.738046 -416.737102 -416.773818  24.228 -1524.378121 -1534.084430 -1542.381354 -1420.070437
42580    gdb_42581             O=C1C2C3C4OC1C4N23       3.11190    2.156930    1.665270   2.8711   63.31 -0.2425 -0.0390  0.2034   794.4328  0.103138 -436.626608 -436.620948 -436.620003 -436.656567  23.323 -1463.094964 -1471.986767 -1479.690067 -1365.502882
42581    gdb_42582           O=C1C2CC3C4C(C23)N14       2.97526    2.174040    1.673440   4.3210   70.43 -0.2461 -0.0089  0.2372   825.4979  0.126981 -400.712829 -400.706947 -400.706003 -400.742919  24.844 -1653.532651 -1664.062879 -1672.952799 -1542.907834
42582    gdb_42583           O=C1C2OC3C4C(C23)N14       3.08696    2.215460    1.717330   4.6120   63.08 -0.2390 -0.0251  0.2139   782.8497  0.102841 -436.628005 -436.622362 -436.621418 -436.657954  23.340 -1463.971594 -1472.874065 -1480.577993 -1366.373237
42583    gdb_42584             O=C1N2C3C2C2C3CN12       3.06062    2.291080    1.747650   4.9386   66.51 -0.2433 -0.0041  0.2392   786.6067  0.115559 -416.751400 -416.745740 -416.744796 -416.781282  23.740 -1529.132129 -1538.912484 -1547.209408 -1424.754164
42584    gdb_42585             O=C1C2C3C2C2CC3C12       3.51235    1.819180    1.581280   3.3138   74.21 -0.2294 -0.0115  0.2180   871.4028  0.139868 -384.691652 -384.685860 -384.684916 -384.721617  25.098 -1788.848064 -1800.323949 -1809.806865 -1671.767435
42585    gdb_42586             O=C1C2C3C2C2OC3C12       3.64049    1.830780    1.580960   2.0091   66.22 -0.2363 -0.0241  0.2121   834.1181  0.115600 -420.607450 -420.601861 -420.600916 -420.637325  23.769 -1599.677318 -1609.502854 -1617.799151 -1495.655151
42586    gdb_42587             O=C1C2C3C2N2CC3C12       3.60480    1.861660    1.621800   3.5680   70.58 -0.2343 -0.0249  0.2094   842.1717  0.127975 -400.715853 -400.710175 -400.709231 -400.745737  24.331 -1655.430238 -1666.088478 -1674.978398 -1544.676154
42587    gdb_42588           O=C1C2C3C4CC(C14)N23       3.63154    1.845300    1.605620   2.8202   70.71 -0.2411 -0.0276  0.2135   846.3786  0.128020 -400.729935 -400.724246 -400.723301 -400.759842  24.270 -1664.266820 -1674.918157 -1683.807450 -1553.527169
42588    gdb_42589             O=C1C2C3C4C1CC2N34       3.25339    1.970970    1.780340   1.2677   69.38 -0.2387 -0.0175  0.2211   812.6533  0.127918 -400.728041 -400.722338 -400.721394 -400.757966  24.301 -1663.078318 -1673.720870 -1682.610790 -1552.349962
42589    gdb_42590             O=C1C2C3C4C2CC1N34       3.25822    1.988190    1.795990   3.0526   69.81 -0.2394 -0.0208  0.2187   809.6195  0.127606 -400.723731 -400.718008 -400.717063 -400.753654  24.421 -1660.373754 -1671.003756 -1679.893049 -1549.644143
42590    gdb_42591             O=C1C2C3C4C3C1CC24       3.17302    1.956440    1.764040   3.0498   73.21 -0.2261 -0.0065  0.2196   834.5677  0.139516 -384.685047 -384.679227 -384.678283 -384.715015  25.260 -1784.703367 -1796.161681 -1805.644597 -1667.624620
42591    gdb_42592             O=C1C2C3C4C3C1OC24       3.29681    2.000520    1.797700   3.2867   65.71 -0.2267 -0.0171  0.2096   793.6133  0.115485 -420.603922 -420.598353 -420.597409 -420.633740  23.761 -1597.463466 -1607.301553 -1615.598477 -1493.405532
42592    gdb_42593             O=C1C2C3C4C3N2CC14       3.27512    1.992100    1.812220   2.6714   69.59 -0.2334 -0.0199  0.2135   805.8203  0.127794 -400.716506 -400.710822 -400.709878 -400.746372  24.373 -1655.840001 -1666.494477 -1675.384397 -1545.074623
42593    gdb_42594             O=C1C2C3CC1C1C3N21       3.21621    1.989680    1.790330   3.5017   69.56 -0.2371 -0.0236  0.2135   812.1681  0.127820 -400.724069 -400.718344 -400.717400 -400.754001  24.388 -1660.585852 -1671.214599 -1680.104519 -1549.861889
42594    gdb_42595             O=C1C2C3NC1C1C3N21       3.28098    2.021000    1.812270   3.9909   66.20 -0.2325 -0.0243  0.2082   789.1113  0.116390 -416.761881 -416.756298 -416.755354 -416.791681  23.740 -1535.709051 -1545.537724 -1553.834648 -1431.279631
42595    gdb_42596             O=C1C2C3OC1C1C3N21       3.34096    2.034460    1.823290   2.7780   62.34 -0.2387 -0.0350  0.2038   771.7977  0.103629 -436.640422 -436.634940 -436.633996 -436.670203  22.947 -1471.763374 -1480.766873 -1488.470801 -1374.059595
42596    gdb_42597             O=C1C2C3C4C1C2CN34       4.01513    1.695100    1.606150   2.0956   70.84 -0.2440 -0.0013  0.2427   851.8476  0.128085 -400.737499 -400.731790 -400.730845 -400.767452  24.229 -1669.013298 -1679.652085 -1688.541378 -1558.302512
42597    gdb_42598             O=C1C2C3C4CC2C1C34       3.89570    1.680050    1.577970   3.1416   74.07 -0.2308  0.0047  0.2356   878.0474  0.139745 -384.696700 -384.690837 -384.689893 -384.726753  25.224 -1792.015729 -1803.447061 -1812.929977 -1674.990321
42598    gdb_42599             O=C1C2C3C4CC2C1N34       3.99582    1.712890    1.605500   3.6559   70.73 -0.2394 -0.0095  0.2300   852.6791  0.127818 -400.734622 -400.728855 -400.727911 -400.764615  24.430 -1667.207954 -1677.810346 -1686.700266 -1556.522269
42599    gdb_42600             O=C1C2C3C4CN2C1C34       3.96964    1.734740    1.621310   3.5486   70.37 -0.2417 -0.0058  0.2359   847.3361  0.127871 -400.729499 -400.723759 -400.722815 -400.759438  24.451 -1663.993226 -1674.612561 -1683.502481 -1553.273655
42600    gdb_42601             O=C1C2C3C4OC2C1C34       4.04565    1.704730    1.615950   2.1548   66.15 -0.2412 -0.0097  0.2316   832.6523  0.115610 -420.614814 -420.609229 -420.608285 -420.644690  23.724 -1604.298295 -1614.126340 -1622.423264 -1500.276755
42601    gdb_42602            N=C1C2C3CC(=O)N1C23       2.54004    2.165280    1.470590   4.1694   70.09 -0.2616 -0.0307  0.2308   881.7019  0.114270 -416.794590 -416.788036 -416.787092 -416.825632  26.150 -1556.234243 -1565.453605 -1573.750529 -1452.584189
42602    gdb_42603            N=C1C2C3NC(=O)N1C23       2.62470    2.224710    1.493120   4.6132   66.29 -0.2489 -0.0183  0.2306   851.7424  0.103121 -432.852080 -432.845667 -432.844722 -432.882837  25.666 -1443.705564 -1452.124224 -1459.827525 -1346.254044
42603    gdb_42604            N=C1C2C3OC(=N)N1C23       2.70933    2.163260    1.499300   3.7910   67.63 -0.2644 -0.0149  0.2496   855.7842  0.102905 -432.825228 -432.818956 -432.818012 -432.855933  25.138 -1426.855692 -1435.362832 -1443.066760 -1329.371541
42604    gdb_42605            N=C1C2C3OC(=O)N1C23       2.71121    2.189840    1.504710   4.4679   62.56 -0.2752 -0.0283  0.2469   836.1376  0.090693 -452.727450 -452.721315 -452.720371 -452.758086  24.224 -1377.770056 -1385.474611 -1392.585543 -1286.980171
42605    gdb_42606            N=C1CC2C3C2C(=O)N13       2.59251    2.097000    1.463020   5.6657   70.26 -0.2565 -0.0243  0.2322   888.3721  0.114559 -416.794396 -416.787870 -416.786926 -416.825454  25.940 -1556.112506 -1565.349438 -1573.646362 -1452.472492
42606    gdb_42607            N=C1NC2C3C2C(=O)N13       2.65422    2.166580    1.482930   5.8122   66.98 -0.2480 -0.0254  0.2226   858.9988  0.102980 -432.844362 -432.837937 -432.836993 -432.875193  25.657 -1438.862449 -1447.273580 -1454.977508 -1341.457365
42607    gdb_42608            N=C1OC2C3C2C(=O)C13       2.80507    1.906110    1.399060   4.5249   66.90 -0.2559 -0.0250  0.2309   896.2375  0.102358 -436.682952 -436.676590 -436.675646 -436.713810  25.350 -1498.451331 -1506.902623 -1514.606551 -1401.423380
42608    gdb_42609            N=C1OC2C3C2C(=O)N13       2.75249    2.138090    1.497130   5.3808   63.08 -0.2717 -0.0319  0.2398   841.3110  0.090532 -452.723229 -452.717050 -452.716106 -452.753936  24.343 -1375.121340 -1382.798285 -1389.909217 -1284.376009
42609    gdb_42610            O=C1C2C3C(CC2=O)N13       2.72130    1.899800    1.426240   4.0386   65.02 -0.2571 -0.0486  0.2085   890.3354  0.101678 -436.687880 -436.681318 -436.680374 -436.719040  25.620 -1501.543696 -1509.869485 -1517.573413 -1404.705252
42610    gdb_42611            O=C1C2C3C1C(=O)CN23       2.67215    1.923180    1.393550   3.2405   66.12 -0.2532 -0.0477  0.2054   897.7595  0.101599 -436.677443 -436.670928 -436.669984 -436.708533  25.532 -1494.994384 -1503.349667 -1511.053595 -1398.112015
42611    gdb_42612            O=C1C2C3CC(=O)C1C23       2.62961    1.881510    1.365010   4.7404   69.39 -0.2463 -0.0372  0.2091   926.7935  0.113550 -420.645294 -420.638644 -420.637700 -420.676493  26.400 -1623.424769 -1632.584518 -1640.881442 -1520.233424
42612    gdb_42613            O=C1C2C3CC(=O)C1N23       2.66773    1.915840    1.376380   3.7270   66.25 -0.2591 -0.0567  0.2024   904.8504  0.101749 -436.683359 -436.676831 -436.675887 -436.714462  25.519 -1498.706728 -1507.053852 -1514.757780 -1401.832516
42613    gdb_42614            O=C1C2C3CC(=O)N1C23       2.57811    2.137260    1.464490   5.8060   65.45 -0.2692 -0.0396  0.2296   868.4915  0.102025 -436.693426 -436.686982 -436.686038 -436.724458  25.270 -1505.023861 -1513.423696 -1521.127624 -1408.105096
42614    gdb_42615            O=C1C2C3NC(=O)C1C23       2.70356    1.948240    1.390240   5.2467   65.44 -0.2503 -0.0266  0.2237   893.9008  0.102508 -436.706790 -436.700290 -436.699346 -436.737701  25.884 -1513.409891 -1521.774586 -1529.478514 -1416.415197
42615    gdb_42616            O=C1C2C3NC(=O)N1C23       2.66127    2.199270    1.487480   6.2321   61.69 -0.2577 -0.0347  0.2230   838.3188  0.090754 -452.750076 -452.743750 -452.742806 -452.780842  24.873 -1391.968074 -1399.552775 -1406.663707 -1301.259766
42616    gdb_42617            O=C1C2C3OC(=O)C1C23       2.80945    1.922500    1.405410   5.1631   61.68 -0.2657 -0.0374  0.2283   875.5414  0.090175 -456.583853 -456.577646 -456.576701 -456.614615  24.405 -1448.536756 -1456.196758 -1463.307062 -1358.186127
42617    gdb_42618            O=C1C2C3OC(=O)N1C23       2.75258    2.165130    1.500930   5.9628   57.93 -0.2822 -0.0448  0.2373   821.9930  0.078350 -472.625447 -472.619405 -472.618461 -472.656082  23.425 -1326.033194 -1332.907555 -1339.425491 -1241.980246
42618    gdb_42619            N=C1N2C3CC(C23)C1=O       2.84935    1.973440    1.440400   3.9634   70.20 -0.2451 -0.0706  0.1746   889.8541  0.114732 -416.781635 -416.775147 -416.774203 -416.812501  25.859 -1548.104864 -1557.365641 -1565.662565 -1444.344368
42619    gdb_42620              N=C1N2CC3C2C3C1=O       2.90120    1.972610    1.408220   4.0103   70.76 -0.2367 -0.0679  0.1688   894.7186  0.114902 -416.776227 -416.769753 -416.768808 -416.807086  25.805 -1544.711295 -1553.980858 -1562.277154 -1440.946407
42620    gdb_42621            O=C1C2C3C(CN23)C1=O       2.83978    1.924890    1.383890   3.8740   65.66 -0.2403 -0.0914  0.1489   892.1673  0.102113 -436.659497 -436.652971 -436.652027 -436.690535  25.400 -1483.733108 -1492.081488 -1499.785416 -1386.818108
42621    gdb_42622            O=C1C2C3CC(C23)C1=O       2.78343    1.901120    1.370760   5.2295   69.04 -0.2262 -0.0770  0.1492   916.8038  0.114022 -420.628320 -420.621695 -420.620750 -420.659410  26.206 -1612.773431 -1621.948868 -1630.245164 -1509.513688
42622    gdb_42623            O=C1C2C3CC(N23)C1=O       2.83080    1.927090    1.381800   4.3817   66.33 -0.2391 -0.0928  0.1463   895.4211  0.102197 -436.667036 -436.660509 -436.659565 -436.698062  25.382 -1488.463898 -1496.811650 -1504.515578 -1391.541368
42623    gdb_42624            O=C1C2C3CN(C23)C1=O       2.84018    2.002780    1.404380   5.3388   65.96 -0.2361 -0.0807  0.1553   880.6917  0.102187 -436.665057 -436.658593 -436.657649 -436.696050  25.285 -1487.222058 -1495.609343 -1503.313271 -1390.278820
42624    gdb_42625            O=C1C2C3NC(C23)C1=O       2.82179    1.934690    1.394650   5.9937   65.35 -0.2290 -0.0773  0.1517   890.7241  0.102296 -436.656637 -436.650112 -436.649168 -436.687627  25.699 -1481.938432 -1490.287439 -1497.991367 -1384.993312
42625    gdb_42626            O=C1C2C3OC(C23)C1=O       2.85116    1.959720    1.405800   5.1124   61.64 -0.2378 -0.0886  0.1492   870.4611  0.089538 -456.537235 -456.530828 -456.529884 -456.568189  24.839 -1419.283541 -1426.818042 -1433.928974 -1329.053394
42626    gdb_42627              O=C1C2CC3C2N3C1=O       2.79213    1.989030    1.442200   5.2364   65.25 -0.2402 -0.0822  0.1580   876.1612  0.102012 -436.670961 -436.664472 -436.663528 -436.701958  25.352 -1490.926871 -1499.298469 -1507.002397 -1393.986143
42627    gdb_42628            N=C1N2C3CC1(C#N)C23       2.82819    1.730640    1.308140   4.8119   71.72 -0.2775 -0.0088  0.2687   944.9378  0.102157 -395.674131 -395.667259 -395.666315 -395.705458  26.549 -1468.716817 -1476.848079 -1484.552007 -1371.879001
42628    gdb_42629            O=C1C2C3CC1(C#C)C23       2.74831    1.726480    1.285770   3.4543   76.49 -0.2363 -0.0017  0.2346   976.0608  0.111857 -383.424358 -383.417075 -383.416131 -383.455962  28.756 -1621.461293 -1630.224456 -1638.521380 -1518.780113
42629    gdb_42630            O=C1C2C3CC1(C#C)N23       2.74859    1.771770    1.309620   2.8438   73.44 -0.2488 -0.0231  0.2257   950.2792  0.100264 -399.468750 -399.461587 -399.460643 -399.500289  27.779 -1500.713501 -1508.662785 -1516.366713 -1404.368907
42630    gdb_42631            O=C1C2C3CC1(C#N)C23       2.73876    1.743400    1.294540   5.8608   70.80 -0.2626 -0.0216  0.2410   950.7122  0.101636 -399.529150 -399.522243 -399.521299 -399.560563  26.614 -1538.615045 -1546.724971 -1554.428899 -1442.191385
42631    gdb_42632            O=C1C2C3CC1(C#N)N23       2.74024    1.789310    1.318130   5.5302   67.63 -0.2755 -0.0440  0.2315   925.6608  0.089937 -415.570525 -415.563729 -415.562784 -415.601865  25.706 -1415.974058 -1423.264458 -1430.374763 -1325.881964
42632    gdb_42633              O=C1C2C3N2CC13C#C       2.81913    1.726500    1.282630   2.1668   72.84 -0.2367 -0.0196  0.2170   957.7702  0.100074 -399.457537 -399.450388 -399.449444 -399.489070  27.818 -1493.677243 -1501.635312 -1509.339240 -1397.328884
42633    gdb_42634              O=C1C2C3N2CC13C#N       2.80825    1.742590    1.291040   3.9331   67.29 -0.2630 -0.0403  0.2228   932.7466  0.089773 -415.560828 -415.554042 -415.553098 -415.592174  25.733 -1409.889104 -1417.185778 -1424.296710 -1319.800774
42634    gdb_42635            O=C1C2C3NC1(C#C)C23       2.78342    1.760350    1.298130   4.1408   73.04 -0.2308 -0.0073  0.2235   951.9922  0.100252 -399.451226 -399.444086 -399.443142 -399.482718  28.066 -1489.717034 -1497.680750 -1505.384678 -1393.342946
42635    gdb_42636            O=C1C2C3NC1(C#N)C23       2.77746    1.776280    1.306960   5.9927   67.35 -0.2527 -0.0285  0.2242   927.0972  0.089889 -415.553512 -415.546726 -415.545782 -415.584821  26.018 -1405.298248 -1412.594923 -1419.705855 -1315.186700
42636    gdb_42637            O=C1C2C3OC1(C#C)C23       2.81251    1.782670    1.306550   3.3724   69.22 -0.2358 -0.0196  0.2161   933.3907  0.087192 -419.329310 -419.322248 -419.321304 -419.360784  27.426 -1425.484585 -1432.608695 -1439.719627 -1335.836767
42637    gdb_42638            O=C1C2C3OC1(C#N)C23       2.80688    1.797890    1.313960   5.7755   63.56 -0.2594 -0.0419  0.2175   909.3645  0.076762 -435.429783 -435.423063 -435.422119 -435.461079  25.430 -1339.928125 -1346.377663 -1352.895599 -1256.545984
42638    gdb_42639            O=C1N2C3CC1(C#C)C23       2.86092    1.713820    1.300730   4.0254   72.30 -0.2474 -0.0087  0.2387   953.5458  0.100142 -399.468584 -399.461434 -399.460490 -399.500121  27.817 -1500.609335 -1508.566777 -1516.270704 -1404.263486
42639    gdb_42640            O=C1N2C3CC1(C#N)C23       2.85255    1.728870    1.309340   4.9547   66.81 -0.2746 -0.0295  0.2451   928.4176  0.089827 -415.571550 -415.564761 -415.563817 -415.602899  25.739 -1416.617255 -1423.912047 -1431.022979 -1326.530808
42640    gdb_42641              N=C1C2CC3N1C23C#C       3.10072    1.489180    1.243260   2.6863   79.78 -0.2557  0.0044  0.2601  1016.7321  0.112767 -379.572499 -379.565296 -379.564352 -379.604094  28.478 -1553.545994 -1562.358731 -1570.655655 -1450.498976
42641    gdb_42642              N=C1C2CC3N1C23C#N       3.13965    1.485660    1.246190   4.0000   73.57 -0.2803 -0.0161  0.2642   992.3215  0.102444 -395.674732 -395.667888 -395.666944 -395.706164  26.383 -1469.093950 -1477.242782 -1484.946710 -1372.322022
42642    gdb_42643              O=C1C2C3CC1C23C#C       2.98416    1.464680    1.219050   3.1638   78.58 -0.2439 -0.0065  0.2374  1028.3267  0.112229 -383.426828 -383.419596 -383.418652 -383.458517  28.553 -1623.011240 -1631.806407 -1640.103331 -1520.383398
42643    gdb_42644              O=C1C2C3CC1C23C#N       3.04167    1.453800    1.220600   3.9654   72.26 -0.2640 -0.0264  0.2376  1004.4352  0.102065 -399.530858 -399.524007 -399.523063 -399.562375  26.340 -1539.686830 -1547.831897 -1555.535825 -1443.328431
42644    gdb_42645              O=C1C2C3CN1C23C#C       3.25312    1.461780    1.256620   4.0893   74.52 -0.2539 -0.0128  0.2411   993.1578  0.100440 -399.461344 -399.454259 -399.453315 -399.492947  27.602 -1496.066170 -1504.064399 -1511.768327 -1399.761736
42645    gdb_42646              O=C1C2C3CN1C23C#N       3.31212    1.454470    1.259460   4.7228   68.36 -0.2744 -0.0334  0.2410   968.9916  0.090133 -415.562883 -415.556157 -415.555213 -415.594312  25.503 -1411.178635 -1418.512960 -1425.623892 -1321.142388
42646    gdb_42647              O=C1C2C3NC1C23C#C       2.99726    1.477120    1.218220   3.8525   75.04 -0.2302 -0.0116  0.2186  1010.0334  0.100714 -399.453880 -399.446763 -399.445819 -399.485489  27.920 -1491.382443 -1499.360592 -1507.064520 -1395.081774
42647    gdb_42648              O=C1C2C3NC1C23C#N       3.05257    1.465920    1.219140   3.2276   68.80 -0.2527 -0.0320  0.2207   986.6326  0.090456 -415.557055 -415.550307 -415.549363 -415.588504  25.761 -1407.521512 -1414.842032 -1421.952964 -1317.497816
42648    gdb_42649              O=C1C2C3OC1C23C#C       3.03889    1.481310    1.222120   3.1696   70.95 -0.2404 -0.0214  0.2190   992.9850  0.087699 -419.331874 -419.324851 -419.323906 -419.363451  27.238 -1427.093518 -1434.242101 -1441.352405 -1337.510333
42649    gdb_42650              O=C1C2C3OC1C23C#N       3.09980    1.468620    1.222650   2.4748   64.80 -0.2617 -0.0428  0.2189   970.0617  0.077382 -435.433726 -435.427057 -435.426113 -435.465150  25.125 -1342.402393 -1348.883934 -1355.401870 -1259.100574
42650    gdb_42651              O=C1C2CC3N1C23C#C       3.08541    1.505380    1.250350   4.1140   74.24 -0.2556 -0.0100  0.2456   994.6450  0.100412 -399.470000 -399.462899 -399.461955 -399.501589  27.667 -1501.497888 -1509.486077 -1517.190005 -1405.184669
42651    gdb_42652              O=C1C2CC3N1C23C#N       3.14310    1.494870    1.251830   4.8046   68.13 -0.2772 -0.0306  0.2466   971.3531  0.090090 -415.571237 -415.564494 -415.563550 -415.602660  25.575 -1416.420845 -1423.744502 -1430.855434 -1326.380834
42652    gdb_42653              O=C1C2N3CC1C23C#C       3.18770    1.445690    1.229160   2.1806   74.65 -0.2450 -0.0212  0.2238  1006.3805  0.100348 -399.458262 -399.451169 -399.450225 -399.489846  27.654 -1494.132187 -1502.125397 -1509.829325 -1397.815831
42653    gdb_42654              O=C1C2N3CC1C23C#N       3.24408    1.436840    1.230940   2.9801   68.48 -0.2655 -0.0422  0.2234   982.8449  0.090024 -415.559675 -415.552932 -415.551988 -415.591101  25.581 -1409.165586 -1416.489243 -1423.600175 -1319.127457
42654    gdb_42655              O=C1C2C3C=CC1CN23       2.67722    1.996420    1.790790   2.3633   71.95 -0.2343 -0.0368  0.1975   843.2087  0.127771 -400.758444 -400.752322 -400.751378 -400.788673  25.686 -1682.156474 -1692.536100 -1701.426020 -1571.618881
42655    gdb_42656              O=C1C2C3CC1C=CC23       2.60649    1.952710    1.780740   3.2094   75.24 -0.2195 -0.0208  0.1988   868.0155  0.139676 -384.723798 -384.717568 -384.716624 -384.754091  26.488 -1809.019968 -1820.221004 -1829.703920 -1692.145162
42656    gdb_42657              O=C1C2C3NC1C=CC23       2.66960    1.983550    1.809960   3.7020   71.95 -0.2198 -0.0281  0.1917   841.9671  0.128136 -400.760809 -400.754717 -400.753773 -400.790982  25.855 -1683.640532 -1694.038984 -1702.928904 -1573.067799
42657    gdb_42658              O=C1C2C3OC1C=CC23       2.71001    2.001330    1.825360   2.8674   67.96 -0.2229 -0.0368  0.1861   823.6740  0.115059 -420.634643 -420.628627 -420.627683 -420.664789  25.226 -1616.741170 -1626.298760 -1634.595684 -1512.889058
42658    gdb_42659               O=C1C2C3CC1CCC23       2.43182    1.867160    1.692610   3.3661   77.52 -0.2276 -0.0031  0.2245   929.1624  0.163576 -385.931621 -385.924821 -385.923877 -385.962749  27.958 -1939.088151 -1951.708612 -1962.377520 -1809.366353
42659    gdb_42660               O=C1C2C3CC1CCN23       2.51056    1.896640    1.726360   2.9439   74.27 -0.2279 -0.0165  0.2114   899.9854  0.151521 -401.964178 -401.957482 -401.956538 -401.995223  27.200 -1810.913790 -1822.710332 -1832.786244 -1687.517283
42660    gdb_42661               O=C1C2C3CC1COC23       2.56469    1.891020    1.732400   2.8727   70.78 -0.2369 -0.0119  0.2250   880.3580  0.139157 -421.845294 -421.838747 -421.837802 -421.876230  26.535 -1748.583949 -1759.585437 -1769.067725 -1631.856607
42661    gdb_42662               O=C1C2C3CC1OCC23       2.53056    1.921230    1.734980   3.8133   71.15 -0.2264 -0.0151  0.2113   880.7707  0.139122 -421.845035 -421.838443 -421.837498 -421.875976  26.634 -1748.421424 -1759.394674 -1768.876962 -1631.697220
42662    gdb_42663               O=C1C2C3CCC1CN23       2.51777    1.909280    1.692620   2.8760   74.04 -0.2350 -0.0188  0.2161   903.1456  0.151592 -401.965894 -401.959214 -401.958269 -401.996893  27.194 -1811.990596 -1823.797178 -1833.872462 -1688.565223
42663    gdb_42664               O=C1C2C3CCC1OC23       2.50501    1.922840    1.746880   2.9702   70.28 -0.2243 -0.0159  0.2084   881.5721  0.139099 -421.845485 -421.838920 -421.837976 -421.876413  26.665 -1748.703803 -1759.693996 -1769.176912 -1631.971441
42664    gdb_42665               O=C1C2C3CNC1CN23       2.60048    1.931450    1.707970   3.4456   71.15 -0.2162 -0.0191  0.1971   877.9014  0.139975 -417.999261 -417.992692 -417.991747 -418.030041  26.779 -1684.324517 -1695.311572 -1704.793861 -1567.139094
42665    gdb_42666               O=C1C2C3COC1CN23       2.62134    1.962840    1.733760   2.6344   67.75 -0.2326 -0.0304  0.2022   855.8158  0.127182 -437.878223 -437.871776 -437.870832 -437.908990  25.822 -1620.643021 -1630.818080 -1639.708000 -1510.187005
42666    gdb_42667               O=C1C2C3COC1OC23       2.62831    1.982040    1.784330   3.6719   63.57 -0.2344 -0.0255  0.2089   833.7986  0.114971 -457.764754 -457.758465 -457.757521 -457.795428  25.126 -1561.711141 -1571.096793 -1579.393717 -1457.934330
42667    gdb_42668               O=C1C2C3NC1COC23       2.60536    1.928860    1.765930   3.0643   67.31 -0.2220 -0.0170  0.2050   853.7480  0.127594 -437.879124 -437.872715 -437.871771 -437.909920  25.895 -1621.208407 -1631.407311 -1640.297231 -1510.770588
42668    gdb_42669               O=C1C2C3NCC1OC23       2.57594    1.944970    1.774240   3.3551   66.92 -0.2114 -0.0183  0.1930   854.3596  0.127392 -437.877840 -437.871361 -437.870417 -437.908662  26.247 -1620.402686 -1630.557664 -1639.447584 -1509.981182
42669    gdb_42670               O=C1C2C3OC1COC23       2.62205    1.948400    1.799070   2.1623   63.70 -0.2325 -0.0249  0.2076   833.8964  0.114649 -457.755293 -457.749020 -457.748076 -457.785913  25.250 -1555.774279 -1565.169971 -1573.466895 -1451.963582
42670    gdb_42671            O=C1C2C3CC2(C#C)C13       2.59234    1.722560    1.198590   3.0957   77.06 -0.2470 -0.0004  0.2467  1010.9568  0.111894 -383.398594 -383.391410 -383.390466 -383.430242  28.344 -1605.294151 -1614.119438 -1622.416362 -1502.640582
42671    gdb_42672            O=C1C2C3CC2(C#N)C13       2.63290    1.710390    1.201580   4.9075   71.34 -0.2650 -0.0185  0.2465   988.0974  0.101642 -399.502714 -399.495896 -399.494952 -399.534169  26.239 -1522.026217 -1530.191992 -1537.895920 -1425.628912
42672    gdb_42673            O=C1C2C3NC2(C#C)C13       2.70859    1.684050    1.200520   2.3310   73.03 -0.2364 -0.0075  0.2289   992.8503  0.100291 -399.428437 -399.421376 -399.420432 -399.460000  27.689 -1475.416731 -1483.430021 -1491.133949 -1379.087197
42673    gdb_42674            O=C1C2C3NC2(C#N)C13       2.74659    1.675910    1.204110   4.2191   67.37 -0.2565 -0.0264  0.2301   969.9282  0.089944 -415.530350 -415.523642 -415.522697 -415.561726  25.647 -1390.763884 -1398.109505 -1405.219809 -1300.694380
42674    gdb_42675            O=C1C2C3OC2(C#C)C13       2.81053    1.653280    1.201720   1.1491   69.07 -0.2394 -0.0136  0.2257   978.3106  0.087050 -419.304006 -419.296996 -419.296052 -419.335531  27.309 -1409.606097 -1416.762837 -1423.873769 -1319.990282
42675    gdb_42676            O=C1C2C3OC2(C#N)C13       2.84751    1.647770    1.205900   3.5777   63.47 -0.2610 -0.0342  0.2268   955.2896  0.076649 -435.403831 -435.397170 -435.396225 -435.435175  25.290 -1323.643012 -1330.129572 -1336.646881 -1240.290991
42676    gdb_42677            O=C1C2N3CC2(C#C)C13       2.62045    1.728470    1.199950   3.2672   73.23 -0.2601 -0.0242  0.2359   994.1005  0.099835 -399.421013 -399.413892 -399.412948 -399.452661  27.702 -1470.758104 -1478.733744 -1486.437672 -1374.481908
42677    gdb_42678            O=C1C2N3CC2(C#N)C13       2.65954    1.714210    1.201630   3.3360   67.70 -0.2791 -0.0432  0.2358   972.1522  0.089454 -415.523637 -415.516854 -415.515909 -415.555113  25.702 -1386.551417 -1393.849974 -1400.960278 -1296.544663
42678    gdb_42679              O=C1C2C3CC2C3C1=O       3.24697    1.669990    1.264160   5.0303   70.50 -0.2253 -0.0761  0.1493   958.2524  0.114237 -420.608850 -420.602395 -420.601451 -420.639769  25.613 -1600.555831 -1609.837944 -1618.134868 -1497.188783
42679    gdb_42680              O=C1C2C3CN2C3C1=O       3.26831    1.707420    1.285340   4.9349   67.49 -0.2365 -0.0934  0.1431   932.7536  0.102158 -436.628011 -436.621616 -436.620671 -436.658891  25.047 -1463.975359 -1472.405943 -1480.109243 -1366.961213
42680    gdb_42681              O=C1C2C3OC2C3C1=O       3.33365    1.654010    1.249870   2.7821   62.27 -0.2427 -0.0909  0.1518   926.1173  0.089225 -456.513638 -456.507270 -456.506326 -456.544567  24.782 -1404.476211 -1412.035185 -1419.146116 -1314.230377
42681    gdb_42682               O=C1C2C3CC1CC2O3       3.06156    1.717300    1.713420   1.3082   69.84 -0.2384 -0.0222  0.2162   874.8612  0.139345 -421.840733 -421.834576 -421.833632 -421.871082  25.864 -1745.721880 -1756.968097 -1766.451013 -1628.626191
42682    gdb_42683               O=C1C2C3CC2CC1C3       2.93599    1.692700    1.690390   2.8998   77.41 -0.2286 -0.0111  0.2175   919.9681  0.163501 -385.917647 -385.911225 -385.910281 -385.948171  27.320 -1930.319340 -1943.177000 -1953.845908 -1800.218527
42683    gdb_42684               O=C1C2C3CC2OC1C3       3.07329    1.730400    1.728650   2.8719   70.51 -0.2263 -0.0245  0.2018   875.4156  0.139164 -421.833529 -421.827336 -421.826391 -421.863891  26.013 -1741.201306 -1752.424932 -1761.907220 -1624.113774
42684    gdb_42685               O=C1C2C3CC2OC1O3       3.23462    1.773080    1.772150   2.9849   63.26 -0.2351 -0.0336  0.2014   830.1743  0.115060 -457.756674 -457.750743 -457.749799 -457.786841  24.554 -1556.640869 -1566.251169 -1574.548093 -1452.545911
42685    gdb_42686               O=C1C2C3CN2CC1C3       3.01017    1.740520    1.727030   3.0317   73.95 -0.2212 -0.0255  0.1957   889.1602  0.151782 -401.943026 -401.936770 -401.935826 -401.973410  26.434 -1797.640720 -1809.713366 -1819.789278 -1673.829429
42686    gdb_42687               O=C1C2C3CN2CC1N3       3.09333    1.763250    1.747380   3.3808   70.85 -0.2095 -0.0295  0.1801   865.0147  0.140064 -417.978558 -417.972381 -417.971437 -418.008864  25.986 -1671.333198 -1682.566237 -1692.049153 -1553.850336
42687    gdb_42688               O=C1C2C3CN2CC1O3       3.15268    1.775530    1.763570   2.1972   67.21 -0.2231 -0.0392  0.1839   846.1802  0.127232 -437.856953 -437.850880 -437.849935 -437.887227  25.233 -1607.295905 -1617.705652 -1626.594944 -1496.530526
42688    gdb_42689           O=C1C2C3C4C(CN23)N14       2.99999    2.097030    1.826280   3.7163   67.05 -0.2400 -0.0261  0.2140   795.0737  0.116110 -416.793650 -416.787931 -416.786987 -416.823650  23.786 -1555.644384 -1565.387716 -1573.684640 -1451.340466
42689    gdb_42690           O=C1C2C3CC4C(C23)C14       2.92338    1.944150    1.688600   3.6340   74.09 -0.2290 -0.0093  0.2197   862.7824  0.139836 -384.715194 -384.709224 -384.708280 -384.745327  25.614 -1803.620881 -1814.985069 -1824.467985 -1686.645673
42690    gdb_42691           O=C1C2C3CC4C(C23)N14       2.91768    2.048740    1.799760   4.5945   70.18 -0.2469 -0.0097  0.2372   821.7930  0.127993 -400.759522 -400.753688 -400.752744 -400.789578  24.671 -1682.832928 -1693.393277 -1702.283197 -1572.186776
42691    gdb_42692             O=C1C2C3CC4C1N4C23       3.01122    1.970230    1.716620   3.0645   70.48 -0.2423 -0.0244  0.2179   837.8137  0.127916 -400.751448 -400.745581 -400.744637 -400.781529  24.765 -1677.766421 -1688.306062 -1697.195982 -1567.135957
42692    gdb_42693           O=C1C2C3CN4C(C23)C14       2.99839    1.992940    1.715670   3.3852   70.72 -0.2363 -0.0247  0.2116   835.0081  0.128019 -400.749970 -400.744114 -400.743170 -400.780037  24.741 -1676.838962 -1687.385506 -1696.275426 -1566.199713
42693    gdb_42694           O=C1C2C3OC4C(C23)C14       3.08731    1.972630    1.723640   3.6736   66.84 -0.2379 -0.0126  0.2252   818.0262  0.115579 -420.630057 -420.624386 -420.623442 -420.659981  24.101 -1613.863414 -1623.637494 -1631.934418 -1509.871995
42694    gdb_42695           O=C1N2C3CC4C(C23)N14       2.92547    2.153460    1.905400   5.1553   66.07 -0.2462 -0.0099  0.2363   784.1595  0.116077 -416.801705 -416.796009 -416.795065 -416.831658  23.755 -1560.698969 -1570.456734 -1578.753658 -1456.365558
42695    gdb_42696           O=C1C2C3C4CN(C24)C13       4.26960    1.674090    1.538220   3.9052   71.36 -0.2308 -0.0141  0.2167   865.5544  0.127136 -400.684996 -400.679223 -400.678279 -400.714976  24.533 -1636.067193 -1646.665820 -1655.555740 -1525.373350
42696    gdb_42697             O=C1C2C3C4CC2N4C13       4.31462    1.655140    1.532890   3.3315   71.32 -0.2426 -0.0198  0.2228   868.7266  0.127286 -400.692200 -400.686415 -400.685470 -400.722216  24.457 -1640.587768 -1651.178864 -1660.068157 -1529.916515
42697    gdb_42698             O=C1C2C3CC4C3C1C24       4.18414    1.625500    1.498940   3.2320   74.90 -0.2315 -0.0036  0.2279   896.3556  0.139110 -384.659096 -384.653229 -384.652284 -384.689166  25.180 -1768.418881 -1779.847702 -1789.329991 -1651.404140
42698    gdb_42699             O=C1C2C3CC4C3C1N24       4.26590    1.663390    1.535740   3.5118   71.54 -0.2415 -0.0217  0.2199   868.5972  0.127166 -400.690598 -400.684818 -400.683874 -400.720598  24.473 -1639.582498 -1650.176733 -1659.066653 -1528.901206
42699    gdb_42700             O=C1C2C3CN4C3C1C24       4.32895    1.651150    1.521380   2.2481   71.00 -0.2401 -0.0132  0.2269   869.1025  0.127483 -400.693293 -400.687563 -400.686619 -400.723269  24.285 -1641.273635 -1651.899245 -1660.789165 -1530.577282
42700    gdb_42701             O=C1C2C3OC4C3C1C24       4.32062    1.640660    1.519190   2.2349   67.36 -0.2426 -0.0117  0.2309   853.7079  0.115100 -420.580190 -420.574588 -420.573644 -420.610105  23.663 -1582.571423 -1592.388801 -1600.685725 -1478.574356
42701    gdb_42702           O=C1C2C3C4C(CN24)N13       3.26848    2.070010    1.937300   3.1787   67.54 -0.2258 -0.0296  0.1963   769.9402  0.115299 -416.713149 -416.707499 -416.706554 -416.743014  23.607 -1505.129282 -1514.915913 -1523.212209 -1400.740650
42702    gdb_42703             O=C1C2C3CC4C1C2N34       3.26520    1.882450    1.797760   1.3472   69.98 -0.2372 -0.0248  0.2124   822.2576  0.126967 -400.679466 -400.673581 -400.672637 -400.709625  24.628 -1632.597068 -1643.125414 -1652.015334 -1522.015549
42703    gdb_42704             O=C1C2C3CC4C3C2C14       3.17904    1.858580    1.773900   3.2223   74.10 -0.2315 -0.0122  0.2193   846.5461  0.138460 -384.638880 -384.632889 -384.631944 -384.669059  25.580 -1755.733159 -1767.084169 -1776.566458 -1638.786817
42704    gdb_42705             O=C1C2C3CC4C3C2N14       3.17516    2.032610    1.889370   4.0940   70.40 -0.2327 -0.0124  0.2203   797.3412  0.127094 -400.684433 -400.678663 -400.677719 -400.714366  24.468 -1635.713905 -1646.314415 -1655.204335 -1524.990570
42705    gdb_42706             O=C1C2C3CC4C3N2C14       3.21983    1.903990    1.809040   3.1864   70.22 -0.2349 -0.0307  0.2041   821.3246  0.126949 -400.676479 -400.670623 -400.669679 -400.706571  24.597 -1630.722699 -1641.269242 -1650.159162 -1520.099137
42706    gdb_42707             O=C1C2C3CN4C3C2C14       3.27594    1.892620    1.818210   3.0420   70.80 -0.2227 -0.0264  0.1962   818.0883  0.126727 -400.668822 -400.662938 -400.661994 -400.698950  24.722 -1625.917862 -1636.446836 -1645.336756 -1515.316891
42707    gdb_42708             O=C1C2C3NC4C3N2C14       3.30525    1.927830    1.823050   4.1408   66.85 -0.2405 -0.0294  0.2112   799.3479  0.115306 -416.710801 -416.705077 -416.704133 -416.740747  24.056 -1503.655891 -1513.396086 -1521.693010 -1399.318087
42708    gdb_42709             O=C1C2C3OC4C3C2C14       3.31504    1.901700    1.802140   3.9804   66.80 -0.2398 -0.0183  0.2215   804.7171  0.114271 -420.559896 -420.554157 -420.553213 -420.589887  24.151 -1569.836755 -1579.568165 -1587.865089 -1465.887379
42709    gdb_42710             O=C1C2C3OC4C3N2C14       3.35941    1.945640    1.835680   3.1077   63.23 -0.2472 -0.0389  0.2082   780.6065  0.102584 -436.594938 -436.589322 -436.588378 -436.624854  23.223 -1443.221754 -1452.141167 -1459.845095 -1345.602689
42710    gdb_42711              O=C1C2C=CC11CCC21       2.59625    1.987990    1.653830   2.3999   77.36 -0.2365 -0.0005  0.2361   891.3475  0.137144 -384.634763 -384.628034 -384.627090 -384.665504  27.906 -1753.149704 -1764.037613 -1773.520529 -1636.556022
42711    gdb_42712              O=C1C2C=CC11CCN21       2.58588    2.087670    1.685330   1.4022   74.10 -0.2375 -0.0050  0.2325   863.1793  0.125147 -400.673809 -400.667091 -400.666147 -400.704686  27.288 -1629.047249 -1639.052880 -1647.942800 -1518.916282
42712    gdb_42713              O=C1C2C=CC11COC21       2.65595    2.056890    1.684190   3.0206   69.91 -0.2463 -0.0125  0.2338   845.1326  0.113245 -420.547505 -420.541054 -420.540109 -420.578065  26.198 -1562.061291 -1571.345914 -1579.642211 -1458.468968
42713    gdb_42714              O=C1C2C=CC11OCC21       2.62729    2.046210    1.669860   2.8920   69.90 -0.2294 -0.0132  0.2162   850.3130  0.112999 -420.541132 -420.534643 -420.533699 -420.571740  26.440 -1558.062176 -1567.322954 -1575.619878 -1454.499974
42714    gdb_42715              O=C1C2C=CC1C1CC21       2.48699    2.133030    1.719590   2.8466   75.00 -0.2358  0.0001  0.2359   867.2172  0.138670 -384.691494 -384.685113 -384.684169 -384.721857  27.044 -1788.748917 -1799.855199 -1809.338115 -1671.918037
42715    gdb_42716              O=C1C2C=CC1C1NC21       2.51989    2.160700    1.750570   4.1833   71.66 -0.2357  0.0016  0.2373   842.6351  0.127047 -400.732465 -400.726227 -400.725283 -400.762695  26.353 -1665.854417 -1676.161253 -1685.051173 -1555.317452
42716    gdb_42717              O=C1C2C=CC1C1OC21       2.51950    2.190980    1.768390   3.8852   67.56 -0.2476 -0.0082  0.2394   823.1584  0.114333 -420.615433 -420.609286 -420.608342 -420.645650  25.570 -1604.686723 -1614.162108 -1622.459032 -1500.879164
42717    gdb_42718              O=C1C2C=CC1N1CC21       2.52678    2.191970    1.751970   1.9210   71.85 -0.2230 -0.0111  0.2120   839.9757  0.126763 -400.726015 -400.719758 -400.718814 -400.756292  26.215 -1661.806984 -1672.101897 -1680.991817 -1551.299512
42718    gdb_42719              O=C1C2C=CC1C21CC1       2.72904    1.755350    1.380620   2.5378   77.81 -0.2431  0.0044  0.2475   970.5703  0.136342 -384.656063 -384.648891 -384.647947 -384.687442  28.985 -1766.515646 -1777.125568 -1786.608484 -1650.322315
42719    gdb_42720              O=C1C2C=CC1C21CN1       2.80535    1.746370    1.389160   2.0227   74.17 -0.2459 -0.0042  0.2418   947.5818  0.125162 -400.696978 -400.689997 -400.689053 -400.728200  28.034 -1643.586006 -1653.426602 -1662.316522 -1533.671529
42720    gdb_42721              O=C1C2C=CC1C21CO1       2.87182    1.735480    1.394350   0.8347   70.32 -0.2532 -0.0119  0.2414   929.9026  0.112464 -420.579400 -420.572540 -420.571596 -420.610544  27.254 -1582.075691 -1591.103663 -1599.400587 -1478.849833
42721    gdb_42722               C#CC1C2C=CC1C2=O       3.83094    1.314760    1.214480   2.0082   76.20 -0.2514 -0.0076  0.2438  1025.2388  0.111974 -383.436981 -383.429617 -383.428673 -383.468676  28.920 -1629.382339 -1638.094674 -1646.391598 -1526.758262
42722    gdb_42723               N#CC1C2C=CC1C2=O       3.86534    1.324790    1.227130   1.7643   70.93 -0.2709 -0.0252  0.2457   994.8758  0.101718 -399.543846 -399.536852 -399.535908 -399.575336  26.830 -1547.836917 -1555.892250 -1563.596178 -1451.461575
42723    gdb_42724              O=C1C2C=CC3CC2C13       3.02216    1.839800    1.598630   3.0996   76.03 -0.2213 -0.0168  0.2045   888.6257  0.138613 -384.676360 -384.670056 -384.669112 -384.706745  26.676 -1779.252196 -1790.406796 -1799.889712 -1662.435121
42724    gdb_42725              O=C1C2C=CC3CN2C13       3.07829    1.886340    1.649060   3.2846   72.53 -0.2327 -0.0334  0.1993   858.1596  0.126670 -400.705008 -400.698828 -400.697884 -400.735273  25.914 -1648.624903 -1658.968134 -1667.858054 -1538.109900
42725    gdb_42726              O=C1C2C=CC3OC2C13       3.13421    1.866090    1.616430   1.4531   68.43 -0.2363 -0.0342  0.2021   846.8938  0.114307 -420.594940 -420.588870 -420.587926 -420.625184  25.285 -1591.827181 -1601.350885 -1609.647809 -1488.036565
42726    gdb_42727             O=C1C2CC(C2)C11CC1       2.59139    1.806300    1.411850   3.0681   79.83 -0.2317 -0.0037  0.2280   989.2030  0.161378 -385.888415 -385.881192 -385.880248 -385.919861  29.452 -1911.975997 -1924.331022 -1934.999930 -1782.453747
42727    gdb_42728             O=C1C2CC(C2)C11CN1       2.64024    1.826630    1.424290   2.4104   76.32 -0.2386 -0.0164  0.2222   963.5291  0.150350 -401.929261 -401.922217 -401.921273 -401.960571  28.440 -1789.003059 -1800.581227 -1810.657139 -1665.772841
42728    gdb_42729             O=C1C2CC(C2)C11CO1       2.62043    1.847530    1.420460   3.6600   72.42 -0.2351 -0.0226  0.2124   950.1361  0.137275 -421.805418 -421.798421 -421.797477 -421.836759  27.893 -1723.561400 -1734.280509 -1743.763425 -1607.088200
42729    gdb_42730             O=C1C2CC(N2)C11CN1       2.66746    1.837640    1.429340   1.6367   72.97 -0.2279 -0.0260  0.2019   943.1122  0.139030 -417.966393 -417.959430 -417.958486 -417.997704  27.689 -1663.699551 -1674.439368 -1683.922284 -1546.847336
42730    gdb_42731             O=C1C2CC(N2)C11CO1       2.64779    1.860550    1.426170   2.8710   69.16 -0.2288 -0.0324  0.1964   929.4416  0.125918 -437.842488 -437.835573 -437.834629 -437.873824  27.150 -1598.218987 -1608.100372 -1616.990292 -1488.120023
42731    gdb_42732             O=C1C2CC(O2)C11CC1       2.63679    1.823360    1.418930   2.9617   72.51 -0.2307 -0.0186  0.2121   954.6931  0.136909 -421.801586 -421.794471 -421.793527 -421.833051  28.254 -1721.156786 -1731.801848 -1741.284764 -1604.761396
42732    gdb_42733             O=C1C2CC(O2)C11CN1       2.68858    1.842100    1.430260   2.8401   69.03 -0.2340 -0.0316  0.2024   929.9138  0.125775 -437.840579 -437.833637 -437.832693 -437.871901  27.284 -1597.021073 -1606.885514 -1615.775434 -1486.913323
42733    gdb_42734             O=C1C2CC(O2)C11CO1       2.66661    1.864340    1.426550   4.0619   65.15 -0.2347 -0.0389  0.1958   916.6111  0.112703 -457.715619 -457.708739 -457.707795 -457.746939  26.715 -1530.878487 -1539.893281 -1548.190205 -1427.507046
42734    gdb_42735             O=C1C2CN(C2)C11CC1       2.57669    1.906740    1.448380   1.9430   76.16 -0.2208 -0.0114  0.2094   953.7374  0.149548 -401.915144 -401.908069 -401.907125 -401.946442  28.670 -1780.144514 -1791.703230 -1801.779142 -1656.906767
42735    gdb_42736              O=C1C2CC(C2)C1C#C       2.68347    1.617870    1.244790   3.1277   78.34 -0.2335 -0.0135  0.2200  1030.7278  0.136599 -384.662077 -384.654586 -384.653642 -384.694018  29.691 -1770.289485 -1780.699232 -1790.182148 -1654.448814
42736    gdb_42737              O=C1C2CC(C2)C1C#N       2.68099    1.634790    1.252510   5.4475   73.07 -0.2585 -0.0326  0.2259  1004.5606  0.126370 -400.768827 -400.761711 -400.760767 -400.800581  27.578 -1688.671900 -1698.427782 -1707.317702 -1579.091258
42737    gdb_42738              O=C1C2CC(N2)C1C#N       2.71837    1.640610    1.252270   6.5025   69.75 -0.2543 -0.0386  0.2157   989.2337  0.114616 -416.798683 -416.791628 -416.790684 -416.830416  27.036 -1558.802637 -1567.707617 -1576.004541 -1455.586192
42738    gdb_42739              O=C1C2CC(O2)C1C#C       2.74301    1.641050    1.253860   2.9858   71.21 -0.2342 -0.0291  0.2051   995.5580  0.112013 -420.574491 -420.567105 -420.566161 -420.606464  28.515 -1578.995249 -1587.693151 -1595.990075 -1476.289596
42739    gdb_42740              O=C1C2CC(O2)C1C#N       2.74069    1.659290    1.261320   5.7900   66.06 -0.2599 -0.0488  0.2111   969.5757  0.101744 -436.680239 -436.673231 -436.672286 -436.712008  26.411 -1496.748900 -1504.794820 -1512.498120 -1400.292609
42740    gdb_42741              O=C1C2CN(C2)C1C#C       2.70602    1.680540    1.271350   2.1161   74.71 -0.2237 -0.0210  0.2027   996.9753  0.124788 -400.685044 -400.677705 -400.676761 -400.716820  28.872 -1636.097313 -1645.713261 -1654.603181 -1526.530477
42741    gdb_42742              O=C1C2CN(C2)C1C#N       2.70208    1.697970    1.278740   5.0923   69.42 -0.2452 -0.0408  0.2044   971.7747  0.114474 -416.789883 -416.782905 -416.781960 -416.821478  26.821 -1553.280558 -1562.233856 -1570.530153 -1449.977516
42742    gdb_42743             O=C1C2CC(C=C2)C1=O       2.50475    2.008800    1.513320   4.6230   70.17 -0.2185 -0.0702  0.1482   889.2358  0.114375 -420.655552 -420.648894 -420.647950 -420.686548  26.437 -1629.861756 -1639.016485 -1647.313409 -1526.543027
42743    gdb_42744             O=C1C2NC(C=C2)C1=O       2.56283    2.013140    1.508420   3.6207   67.13 -0.2117 -0.0744  0.1373   871.2719  0.102919 -436.690943 -436.684375 -436.683431 -436.721940  25.738 -1503.465756 -1511.787780 -1519.491708 -1406.525028
42744    gdb_42745             O=C1C2OC(C=C2)C1=O       2.58809    2.029960    1.517390   4.1724   62.88 -0.2226 -0.0809  0.1417   855.3137  0.089949 -456.567587 -456.561089 -456.560145 -456.598554  25.139 -1438.329694 -1445.807091 -1452.918023 -1348.107705
42745    gdb_42746             O=C1C2CC1(C=C2)C#C       2.79787    1.593760    1.318070   2.3506   78.13 -0.2418 -0.0053  0.2364   986.6135  0.111731 -383.442616 -383.435170 -383.434226 -383.474343  29.349 -1632.918353 -1641.579232 -1649.876156 -1530.314356
42746    gdb_42747             O=C1C2CC1(C=C2)C#N       2.79078    1.605850    1.326280   5.0104   72.48 -0.2703 -0.0248  0.2455   961.2969  0.101489 -399.547916 -399.540839 -399.539895 -399.579453  27.234 -1550.390879 -1558.394129 -1566.098057 -1454.045030
42747    gdb_42748             O=C1C2NC1(C=C2)C#C       2.82839    1.610930    1.329810   2.9309   74.76 -0.2486 -0.0144  0.2342   965.9319  0.100272 -399.479183 -399.471890 -399.470946 -399.510786  28.558 -1507.260303 -1515.128011 -1522.831939 -1410.955869
42748    gdb_42749             O=C1C2NC1(C=C2)C#N       2.82269    1.622460    1.337150   5.3892   69.16 -0.2710 -0.0334  0.2375   941.2343  0.089918 -415.582767 -415.575825 -415.574881 -415.614192  26.521 -1423.656024 -1430.854807 -1437.965739 -1333.617267
42749    gdb_42750             O=C1C2OC1(C=C2)C#C       2.81222    1.651670    1.330180   2.1053   71.14 -0.2549 -0.0204  0.2345   948.9275  0.087265 -419.356256 -419.348964 -419.348019 -419.387971  28.026 -1442.393442 -1449.373225 -1456.483530 -1352.896854
42750    gdb_42751             O=C1C2OC1(C=C2)C#N       2.80688    1.660920    1.336540   4.8811   65.63 -0.2867 -0.0403  0.2463   925.3456  0.076829 -435.457702 -435.450750 -435.449806 -435.489242  26.038 -1357.447549 -1363.751505 -1370.269440 -1274.218520
42751    gdb_42752              O=C1C2CC1(CC#C)C2       2.87678    1.284130    1.118480   3.0280   78.04 -0.2396  0.0112  0.2508  1138.2980  0.134789 -384.624350 -384.616107 -384.615162 -384.657657  31.242 -1746.615453 -1756.553313 -1766.035602 -1631.631959
42752    gdb_42753              O=C1C2CC1(CC#C)N2       2.86661    1.341930    1.137410   1.9070   75.07 -0.2467  0.0018  0.2485  1102.3497  0.123266 -400.659713 -400.651555 -400.650610 -400.692926  30.579 -1620.201883 -1629.303901 -1638.193193 -1511.536777
42753    gdb_42754              O=C1C2CC1(CC#C)O2       2.87986    1.355930    1.130180   2.8799   71.36 -0.2554 -0.0120  0.2433  1091.3383  0.109758 -420.530970 -420.522781 -420.521837 -420.564275  30.345 -1551.685430 -1559.879442 -1568.176366 -1449.815619
42754    gdb_42755              O=C1C2CC1(CC#N)C2       2.90268    1.277190    1.116860   5.3307   73.23 -0.2544 -0.0019  0.2525  1116.0183  0.124537 -400.731548 -400.723665 -400.722721 -400.764768  29.149 -1665.278992 -1674.553575 -1683.443495 -1556.618278
42755    gdb_42756              O=C1C2CC1(CC#N)N2       2.89102    1.335490    1.134410   4.7483   70.30 -0.2621 -0.0117  0.2504  1081.2453  0.112966 -416.765996 -416.758197 -416.757253 -416.799082  28.518 -1538.291250 -1546.729364 -1555.026288 -1435.923825
42756    gdb_42757              O=C1C2CC1(CC#N)O2       2.90534    1.351050    1.128820   5.9825   66.61 -0.2720 -0.0260  0.2461  1069.2111  0.099463 -436.636588 -436.628767 -436.627822 -436.669740  28.283 -1469.357504 -1476.893260 -1484.596560 -1373.769058
42757    gdb_42758              O=C1C2CC1(CC2)C#C       2.68854    1.552590    1.270760   2.9079   79.46 -0.2324 -0.0109  0.2215  1037.8391  0.136376 -384.664502 -384.656786 -384.655842 -384.696513  30.411 -1771.811195 -1782.079752 -1791.562668 -1656.014449
42758    gdb_42759              O=C1C2CC1(CC2)C#N       2.68130    1.564550    1.279610   5.4503   73.85 -0.2584 -0.0299  0.2285  1011.8646  0.126182 -400.770300 -400.762958 -400.762014 -400.802116  28.278 -1689.596220 -1699.210286 -1708.100206 -1580.054484
42759    gdb_42760              O=C1C2CC1(CN2)C#N       2.70978    1.575080    1.288890   4.4242   70.72 -0.2390 -0.0379  0.2011   988.0364  0.114627 -416.802590 -416.795311 -416.794367 -416.834410  27.708 -1561.254315 -1570.018733 -1578.315657 -1458.092463
42760    gdb_42761              O=C1C2CC1(CO2)C#C       2.73191    1.578340    1.278420   2.3691   72.46 -0.2324 -0.0289  0.2036   996.6169  0.111774 -420.573362 -420.565814 -420.564869 -420.605310  29.149 -1578.286791 -1586.883037 -1595.179334 -1475.565451
42761    gdb_42762              O=C1C2CC1(CO2)C#N       2.72566    1.590120    1.287310   3.8811   67.09 -0.2558 -0.0486  0.2073   971.0302  0.101503 -436.677366 -436.670183 -436.669239 -436.709121  27.051 -1494.946066 -1502.882172 -1510.586100 -1398.480990
42762    gdb_42763              O=C1C2CC1(NC2)C#N       2.69410    1.605190    1.296200   5.8668   70.62 -0.2479 -0.0374  0.2105   985.8832  0.114300 -416.799193 -416.791929 -416.790985 -416.830939  27.832 -1559.122667 -1567.896497 -1576.193421 -1455.914379
42763    gdb_42764              O=C1C2CC1(OC2)C#C       2.71117    1.617070    1.300660   2.6135   72.96 -0.2298 -0.0287  0.2011   991.0362  0.111591 -420.572050 -420.564533 -420.563588 -420.603946  29.121 -1577.463500 -1586.079198 -1594.375495 -1474.709528
42764    gdb_42765              O=C1C2CC1(OC2)C#N       2.70677    1.629120    1.308770   5.5339   67.39 -0.2540 -0.0488  0.2052   966.0185  0.101241 -436.674581 -436.667414 -436.666470 -436.706290  27.103 -1493.198454 -1501.144600 -1508.848528 -1396.704512
42765    gdb_42766              O=C1C2CCC1(N2)C#C       2.68872    1.599390    1.271600   1.7529   76.54 -0.2384 -0.0093  0.2291  1015.7329  0.124860 -400.702212 -400.694596 -400.693652 -400.734172  29.729 -1646.870388 -1656.312516 -1665.202436 -1537.419013
42766    gdb_42767              O=C1C2CCC1(N2)C#N       2.67995    1.611620    1.279700   4.6225   70.99 -0.2646 -0.0295  0.2352   990.6480  0.114533 -416.805692 -416.798431 -416.797487 -416.837470  27.678 -1563.200848 -1571.976561 -1580.273485 -1460.012640
42767    gdb_42768              O=C1C2CCC1(O2)C#C       2.70012    1.608600    1.284450   2.4359   72.56 -0.2469 -0.0210  0.2259   999.4218  0.111673 -420.579086 -420.571500 -420.570556 -420.611092  29.201 -1581.878653 -1590.451053 -1598.747977 -1479.193708
42768    gdb_42769              O=C1C2CCC1(O2)C#N       2.69412    1.619960    1.292420   5.1341   67.02 -0.2748 -0.0418  0.2329   974.6138  0.101299 -436.680912 -436.673677 -436.672733 -436.712733  27.183 -1497.171213 -1505.074689 -1512.778617 -1400.747553
42769    gdb_42770               O=C1C2CC11CCC1C2       2.43629    1.917260    1.596570   2.8290   79.31 -0.2299 -0.0015  0.2285   944.0421  0.161711 -385.862007 -385.855024 -385.854080 -385.893068  28.945 -1895.404740 -1907.910367 -1918.579275 -1765.640899
42770    gdb_42771               O=C1C2CC11CCC1O2       2.47739    1.995910    1.638110   2.6711   72.25 -0.2282 -0.0183  0.2099   896.5116  0.137176 -421.771623 -421.764844 -421.763899 -421.802532  27.720 -1702.354733 -1713.210639 -1722.692928 -1585.610449
42771    gdb_42772               O=C1C2CC11CCN1C2       2.49832    1.944460    1.621700   1.8674   76.40 -0.2048 -0.0094  0.1954   918.7221  0.149554 -401.900006 -401.893063 -401.892119 -401.931124  28.271 -1770.645283 -1782.286830 -1792.362742 -1647.294584
42772    gdb_42773               O=C1C2CC11COC1C2       2.51622    1.949960    1.609740   3.4339   71.99 -0.2386 -0.0102  0.2284   901.5570  0.137643 -421.771197 -421.764441 -421.763497 -421.802137  27.377 -1702.087415 -1712.957753 -1722.440669 -1585.362583
42773    gdb_42774               O=C1C2CC11NCC1N2       2.49203    1.967390    1.638050   2.9142   72.28 -0.2058 -0.0134  0.1924   894.8721  0.138501 -417.920654 -417.913840 -417.912896 -417.951602  27.861 -1634.997917 -1645.831233 -1655.314149 -1517.917916
42774    gdb_42775               O=C1C2CC11NCC1O2       2.51236    1.994530    1.644310   3.5544   68.82 -0.2203 -0.0229  0.1974   877.4538  0.125583 -437.797180 -437.790499 -437.789555 -437.828027  27.110 -1569.787810 -1579.816031 -1588.705951 -1459.381994
42775    gdb_42776               O=C1C2CC11OCC1C2       2.49961    1.929540    1.605300   3.6510   71.64 -0.2247 -0.0127  0.2120   906.5856  0.137697 -421.769288 -421.762548 -421.761603 -421.800200  27.457 -1700.889500 -1711.769878 -1721.252167 -1584.147098
42776    gdb_42777               O=C1C2CC11OCC1N2       2.51630    1.980850    1.644010   2.4192   68.26 -0.2153 -0.0212  0.1941   876.8472  0.125839 -437.798913 -437.792219 -437.791275 -437.829789  27.070 -1570.875283 -1580.895346 -1589.785266 -1460.487664
42777    gdb_42778               O=C1C2CC11OCC1O2       2.53792    2.007430    1.651530   2.6271   64.77 -0.2286 -0.0314  0.1971   859.3513  0.112936 -457.674245 -457.667691 -457.666746 -457.705016  26.297 -1504.915929 -1514.135291 -1522.431588 -1401.199987
42778    gdb_42779               O=C1C2CC3CCC13N2       2.46934    1.935700    1.570190   1.8155   76.42 -0.2362 -0.0016  0.2347   929.9194  0.150219 -401.896501 -401.889610 -401.888666 -401.927525  28.313 -1768.445864 -1780.120041 -1790.195953 -1645.036179
42779    gdb_42780               O=C1C2CC3CCC13O2       2.47996    1.949330    1.597740   2.6825   72.04 -0.2462 -0.0144  0.2318   910.4307  0.137047 -421.771033 -421.764160 -421.763216 -421.802090  27.909 -1701.984503 -1712.781423 -1722.264339 -1585.333090
42780    gdb_42781               O=C1C2CC3OCC13N2       2.55443    1.959470    1.586460   2.2902   69.15 -0.2457 -0.0132  0.2326   887.6416  0.126044 -437.802382 -437.795706 -437.794762 -437.833292  26.796 -1573.052111 -1583.083470 -1591.973390 -1462.685828
42781    gdb_42782               O=C1C2CC3OCC13O2       2.56000    1.979310    1.611320   2.2714   65.00 -0.2556 -0.0269  0.2287   868.7819  0.112766 -457.674230 -457.667564 -457.666620 -457.705172  26.432 -1504.906517 -1514.055598 -1522.352522 -1401.297878
42782    gdb_42783             O=C1C2CC1C(=O)C=C2       2.61230    1.702310    1.449670   3.9885   72.49 -0.2473 -0.0630  0.1843   935.0069  0.114106 -420.659216 -420.652441 -420.651497 -420.690400  26.727 -1632.160949 -1641.242259 -1649.539183 -1528.960191
42783    gdb_42784                N=C1NCC2OC1C2=O       2.55913    1.718280    1.444050   4.1941   67.48 -0.2446 -0.0352  0.2094   939.6098  0.114328 -453.940243 -453.933090 -453.932146 -453.971918  27.505 -1510.956958 -1519.799815 -1528.096739 -1407.448094
42784    gdb_42785                N=C1OCC2CC1C2=O       2.55761    1.698670    1.432550   3.8544   70.79 -0.2531 -0.0307  0.2224   956.7364  0.126181 -437.901565 -437.894424 -437.893480 -437.933351  27.552 -1635.290337 -1645.029904 -1653.919824 -1525.473751
42785    gdb_42786                N=C1OCC2NC1C2=O       2.56258    1.734800    1.469400   3.7232   67.21 -0.2613 -0.0415  0.2198   928.6015  0.114628 -453.937043 -453.930020 -453.929075 -453.968758  26.843 -1508.948929 -1517.873362 -1526.169659 -1405.465165
42786    gdb_42787                N=C1OCC2OC1C2=O       2.60158    1.734580    1.459480   3.0451   63.77 -0.2713 -0.0485  0.2229   917.5788  0.101651 -473.814666 -473.807701 -473.806757 -473.846360  26.251 -1444.427199 -1452.499475 -1460.203403 -1347.667821
42787    gdb_42788              O=C1C2CC1C(=O)CC2       2.45110    1.629960    1.406600   3.4139   72.48 -0.2444 -0.0338  0.2105   990.1113  0.137215 -421.862483 -421.855048 -421.854104 -421.894730  28.636 -1759.370201 -1769.814461 -1779.297377 -1643.465524
42788    gdb_42789              O=C1C2CC1C(=O)CN2       2.42902    1.723100    1.427450   2.9968   69.77 -0.2292 -0.0443  0.1850   956.9375  0.125982 -437.896683 -437.889396 -437.888452 -437.928627  28.089 -1632.226838 -1641.874788 -1650.764708 -1522.509399
42789    gdb_42790              O=C1C2CC1C(=O)CO2       2.47369    1.722920    1.422360   3.1664   66.18 -0.2487 -0.0544  0.1943   942.9677  0.112649 -457.770165 -457.762874 -457.761929 -457.802339  27.420 -1565.106592 -1573.863481 -1582.159777 -1462.271045
42790    gdb_42791              O=C1C2CC1C(=O)NC2       2.52020    1.688170    1.427120   4.4744   69.51 -0.2460 -0.0257  0.2203   957.6107  0.126843 -437.931683 -437.924547 -437.923603 -437.963341  27.709 -1654.189653 -1663.932357 -1672.822277 -1544.292746
42791    gdb_42792              O=C1C2CC1C(=O)OC2       2.57073    1.699590    1.439700   4.4479   65.76 -0.2607 -0.0382  0.2225   936.8906  0.114086 -457.802995 -457.796040 -457.795096 -457.834579  26.579 -1585.707713 -1594.675444 -1602.972368 -1482.501935
42792    gdb_42793              O=C1C2CCC(=O)C1N2       2.40626    1.743760    1.386820   3.5326   69.39 -0.2442 -0.0465  0.1977   967.6625  0.125793 -437.898243 -437.890972 -437.890028 -437.930193  27.998 -1633.205752 -1642.863743 -1651.753663 -1523.492078
42793    gdb_42794              O=C1C2CCC(=O)C1O2       2.39728    1.782360    1.429350   3.1617   65.37 -0.2493 -0.0609  0.1884   940.7488  0.112756 -457.777959 -457.770780 -457.769836 -457.809880  27.301 -1569.997398 -1578.824567 -1587.121491 -1467.003090
42794    gdb_42795              O=C1C2CNC(=O)C1N2       2.57830    1.689990    1.406850   3.9994   66.32 -0.2476 -0.0292  0.2184   944.8707  0.115350 -453.965239 -453.958197 -453.957253 -453.996855  27.076 -1526.642173 -1535.554684 -1543.851608 -1423.096286
42795    gdb_42796              O=C1C2CNC(=O)C1O2       2.55999    1.727160    1.451150   3.9135   62.29 -0.2532 -0.0441  0.2091   918.5944  0.102283 -473.843821 -473.836859 -473.835915 -473.875390  26.434 -1462.722224 -1470.796382 -1478.500310 -1365.884408
42796    gdb_42797              O=C1C2COC(=O)C1N2       2.62363    1.705110    1.421180   4.2313   62.60 -0.2646 -0.0435  0.2211   923.6772  0.102529 -473.835881 -473.829002 -473.828058 -473.867450  25.981 -1457.739803 -1465.866044 -1473.569972 -1360.901986
42797    gdb_42798              O=C1C2COC(=O)C1O2       2.59755    1.747940    1.466870   3.5462   58.63 -0.2710 -0.0597  0.2113   897.2564  0.089445 -493.713646 -493.706848 -493.705904 -493.745180  25.329 -1393.307178 -1400.595695 -1407.706627 -1303.184963
42798    gdb_42799             O=C1C2CC1C(=C2)C#C       3.35822    1.279540    1.152580   2.2697   82.53 -0.2316 -0.0352  0.1963  1079.8847  0.112244 -383.450024 -383.442668 -383.441724 -383.481865  28.869 -1637.566939 -1646.284294 -1654.581218 -1535.034479
42799    gdb_42800             O=C1C2CC1C(=C2)C#N       3.38995    1.275440    1.152490   4.3919   75.62 -0.2668 -0.0600  0.2068  1055.4849  0.102097 -399.553880 -399.546909 -399.545965 -399.585547  26.662 -1554.133343 -1562.203108 -1569.907036 -1457.869069
42800    gdb_42801             O=C1C2NC1C(=C2)C#C       3.34408    1.303100    1.163290   2.7892   79.05 -0.2351 -0.0449  0.1902  1054.8688  0.100870 -399.487375 -399.480162 -399.479218 -399.519097  28.092 -1512.400856 -1520.318765 -1528.022693 -1416.171096
42801    gdb_42802             O=C1C2NC1C(=C2)C#N       3.36841    1.299660    1.163270   3.6830   72.29 -0.2663 -0.0699  0.1963  1030.9361  0.090614 -415.590153 -415.583308 -415.582364 -415.621710  25.957 -1428.290805 -1435.550457 -1442.661389 -1338.334880
42802    gdb_42803             O=C1C2OC1C(=C2)C#C       3.46901    1.278190    1.147620   2.0013   75.12 -0.2475 -0.0501  0.1974  1050.3304  0.087930 -419.364085 -419.356890 -419.355946 -419.395900  27.537 -1447.306210 -1454.346861 -1461.457793 -1357.872373
42803    gdb_42804             O=C1C2OC1C(=C2)C#N       3.49614    1.275420    1.147550   3.0605   68.44 -0.2846 -0.0760  0.2086  1026.1090  0.077679 -435.465984 -435.459159 -435.458215 -435.497623  25.403 -1362.644579 -1369.028228 -1375.546164 -1279.477673
42804    gdb_42805              O=C1C2CC(C#C)C1N2       2.78465    1.500440    1.234380   1.8474   74.59 -0.2439 -0.0080  0.2360  1032.1977  0.125201 -400.697593 -400.690125 -400.689181 -400.729638  29.167 -1643.971924 -1653.506923 -1662.396843 -1534.573887
42805    gdb_42806              O=C1C2CC(C#C)C1O2       2.76096    1.538050    1.250650   2.3232   70.33 -0.2543 -0.0211  0.2332  1007.9941  0.112128 -420.575048 -420.567615 -420.566671 -420.607143  28.604 -1579.344772 -1588.013181 -1596.310105 -1476.715675
42806    gdb_42807              O=C1C2CC(C#N)C1N2       2.81093    1.492860    1.235020   4.6297   69.51 -0.2601 -0.0242  0.2360  1010.3290  0.114879 -416.803787 -416.796679 -416.795734 -416.835641  27.120 -1562.005443 -1570.877165 -1579.173462 -1458.864926
42807    gdb_42808              O=C1C2CC(C#N)C1O2       2.78545    1.527900    1.250160   4.0169   65.37 -0.2718 -0.0380  0.2339   987.3468  0.101758 -436.680334 -436.673250 -436.672306 -436.712251  26.584 -1496.808513 -1504.806743 -1512.510671 -1400.445093
42808    gdb_42809              O=C1C2CC1C(C2)C#C       3.92235    1.178020    1.148670   2.4430   78.20 -0.2393 -0.0113  0.2280  1104.4095  0.136517 -384.660099 -384.652500 -384.651555 -384.692154  29.924 -1769.048272 -1779.390248 -1788.872537 -1653.279137
42809    gdb_42810              O=C1C2CC1C(C2)C#N       3.92356    1.184920    1.154670   2.0591   72.78 -0.2564 -0.0278  0.2286  1076.0927  0.126291 -400.767265 -400.760036 -400.759091 -400.799143  27.808 -1687.691731 -1697.376704 -1706.265997 -1578.188900
42810    gdb_42811              O=C1C2CC1C(N2)C#N       4.02846    1.193190    1.167850   2.3108   69.58 -0.2417 -0.0371  0.2046  1053.5616  0.114530 -416.798291 -416.791119 -416.790174 -416.830154  27.340 -1558.556653 -1567.388215 -1575.684512 -1455.421784
42811    gdb_42812              O=C1C2CC1C(O2)C#C       4.20266    1.196990    1.175290   2.5832   71.51 -0.2380 -0.0300  0.2080  1057.9646  0.111826 -420.569024 -420.561612 -420.560667 -420.600955  28.651 -1575.564657 -1584.246244 -1592.542541 -1472.832649
42812    gdb_42813              O=C1C2CC1C(O2)C#N       4.22119    1.203320    1.182590   2.1597   66.10 -0.2575 -0.0486  0.2089  1029.7849  0.101430 -436.673310 -436.666246 -436.665301 -436.705063  26.643 -1492.400890 -1500.411670 -1508.114970 -1395.934559
42813    gdb_42814             O=C1C2CC1C1(CC1)C2       3.01054    1.478140    1.321470   2.8600   79.34 -0.2286 -0.0014  0.2272  1040.7980  0.160897 -385.881080 -385.873764 -385.872820 -385.912697  29.840 -1907.373219 -1919.669885 -1930.338793 -1777.958273
42814    gdb_42815             O=C1C2CC1C1(CC1)O2       3.16230    1.521030    1.353180   2.5800   72.73 -0.2190 -0.0187  0.2003   992.5165  0.135975 -421.793315 -421.786141 -421.785197 -421.824821  28.846 -1715.966659 -1726.574698 -1736.057614 -1599.596997
42815    gdb_42816             O=C1C2CC1C1(CN1)C2       3.03190    1.499600    1.334020   3.2468   75.80 -0.2339 -0.0068  0.2271  1014.5671  0.149673 -401.922644 -401.915492 -401.914548 -401.954156  28.931 -1784.850832 -1796.361229 -1806.437141 -1661.747371
42816    gdb_42817             O=C1C2CC1C1(CO1)C2       3.06811    1.507550    1.341950   4.0712   72.11 -0.2385 -0.0092  0.2293   995.4752  0.136888 -421.805463 -421.798415 -421.797471 -421.836921  28.198 -1723.589638 -1734.276744 -1743.759660 -1607.189856
42817    gdb_42818             O=C1C2CC3(CC3)C1N2       3.13792    1.452160    1.308060   1.8658   76.42 -0.2346 -0.0009  0.2337  1030.4942  0.149561 -401.918107 -401.910894 -401.909950 -401.949675  29.117 -1782.003823 -1793.475943 -1803.551855 -1658.935503
42818    gdb_42819             O=C1C2CC3(CC3)C1O2       3.09792    1.484220    1.319920   2.6662   72.22 -0.2446 -0.0136  0.2310  1009.8352  0.136468 -421.796050 -421.788859 -421.787914 -421.827694  28.585 -1717.682896 -1728.280268 -1737.762556 -1601.399830
42819    gdb_42820             O=C1C2CC3(CN3)C1N2       3.17654    1.466370    1.319980   2.9350   72.77 -0.2341 -0.0052  0.2290  1005.3774  0.138336 -417.958739 -417.951688 -417.950744 -417.990202  28.203 -1658.896598 -1669.581193 -1679.064109 -1542.139763
42820    gdb_42821             O=C1C2CC3(CN3)C1O2       3.13230    1.499730    1.332330   3.5099   68.60 -0.2431 -0.0188  0.2243   984.8430  0.125238 -437.835830 -437.828805 -437.827861 -437.867356  27.667 -1594.041032 -1603.853391 -1612.743311 -1484.061295
42821    gdb_42822             O=C1C2CC3(CO3)C1N2       3.18483    1.487020    1.330290   2.9913   69.10 -0.2449 -0.0104  0.2345   983.6411  0.125474 -437.841508 -437.834553 -437.833609 -437.872933  27.514 -1597.604029 -1607.460312 -1616.350232 -1487.560913
42822    gdb_42823             O=C1C2CC3(CO3)C1O2       3.13836    1.521350    1.343330   3.0423   64.98 -0.2552 -0.0249  0.2303   963.1951  0.112366 -457.718026 -457.711094 -457.710150 -457.749517  26.978 -1532.388901 -1541.371064 -1549.667988 -1429.124765
42823    gdb_42824               O=C1C2CC1C1CC1C2       2.47785    1.813590    1.632020   2.9689   77.68 -0.2338 -0.0105  0.2233   942.9265  0.162174 -385.893588 -385.886636 -385.885692 -385.924630  28.862 -1915.222101 -1927.747181 -1938.416089 -1785.446338
42824    gdb_42825               O=C1C2CC1C1CC1O2       2.58867    1.848590    1.673200   2.9704   70.87 -0.2312 -0.0260  0.2052   896.7745  0.137474 -421.801722 -421.794927 -421.793983 -421.832684  27.741 -1721.242127 -1732.087992 -1741.570908 -1604.531100
42825    gdb_42826               O=C1C2CC1C1CN1C2       2.57408    1.823390    1.652070   1.8561   74.68 -0.2347 -0.0172  0.2174   915.9302  0.150216 -401.926942 -401.920116 -401.919172 -401.957897  28.026 -1787.547865 -1799.262831 -1809.338743 -1664.094882
42826    gdb_42827               O=C1C2CC1C1NC1C2       2.54311    1.821090    1.645300   4.2488   74.65 -0.2293 -0.0028  0.2265   920.8771  0.150710 -401.935975 -401.929190 -401.928245 -401.966871  28.047 -1793.216154 -1804.956847 -1815.032132 -1669.726148
42827    gdb_42828               O=C1C2CC1C1OC1C2       2.55269    1.849020    1.671790   4.1629   70.70 -0.2391 -0.0114  0.2277   898.1627  0.137868 -421.819800 -421.813091 -421.812146 -421.850692  27.313 -1732.586234 -1743.486066 -1752.968354 -1615.831282
42828    gdb_42829               O=C1C2CC1N1CC1C2       2.52798    1.860820    1.666690   2.4205   74.54 -0.2185 -0.0207  0.1978   912.7638  0.150205 -401.925811 -401.918938 -401.917994 -401.956822  28.110 -1786.838153 -1798.523625 -1808.599537 -1663.420310
42829    gdb_42830               O=C1C2CC3CC3C1N2       2.58179    1.788690    1.606640   1.8881   74.68 -0.2404 -0.0090  0.2314   929.6046  0.150768 -401.931271 -401.924412 -401.923468 -401.962303  28.191 -1790.264352 -1801.958609 -1812.034521 -1666.859687
42830    gdb_42831               O=C1C2CC3CC3C1O2       2.54181    1.853710    1.647790   2.3979   70.39 -0.2514 -0.0214  0.2301   903.4396  0.137881 -421.812442 -421.805687 -421.804743 -421.843406  27.481 -1727.969023 -1738.839989 -1748.322905 -1611.259252
42831    gdb_42832               O=C1C2CC3NC3C1N2       2.63169    1.813710    1.633330   3.1553   71.49 -0.2359 -0.0005  0.2354   903.9791  0.139394 -417.973925 -417.967246 -417.966302 -418.004787  27.335 -1668.425949 -1679.343978 -1688.826894 -1551.291982
42832    gdb_42833               O=C1C2CC3NC3C1O2       2.60602    1.868260    1.667650   3.6315   67.37 -0.2459 -0.0115  0.2344   880.0973  0.126385 -437.854575 -437.847983 -437.847038 -437.885388  26.675 -1605.803689 -1615.887758 -1624.777051 -1495.376537
42833    gdb_42834               O=C1C2CC3OC3C1N2       2.64123    1.840600    1.659420   3.1143   67.60 -0.2458 -0.0094  0.2364   881.4423  0.126596 -437.857121 -437.850534 -437.849589 -437.887959  26.571 -1607.401327 -1617.488534 -1626.377826 -1496.989863
42834    gdb_42835               O=C1C2CC3OC3C1O2       2.61461    1.899070    1.695900   2.9595   63.54 -0.2562 -0.0205  0.2357   857.3795  0.113605 -457.737099 -457.730606 -457.729661 -457.767873  25.893 -1544.357380 -1553.615020 -1561.911317 -1440.643320
42835    gdb_42836               O=C1C2CN3CC3C1N2       2.68006    1.800460    1.631770   0.8062   71.77 -0.2328 -0.0161  0.2167   901.6970  0.138808 -417.963381 -417.956670 -417.955725 -417.994280  27.341 -1661.809494 -1672.707443 -1682.189732 -1544.698745
42836    gdb_42837               O=C1C2CN3CC3C1O2       2.64253    1.862500    1.669070   1.0717   67.64 -0.2412 -0.0287  0.2125   876.9021  0.125881 -437.843653 -437.837035 -437.836091 -437.874500  26.647 -1598.950035 -1609.017790 -1617.907710 -1488.544219
42837    gdb_42838               O=C1C2CC1C1CC2C1       2.98937    1.777440    1.618320   3.0270   77.88 -0.2294  0.0015  0.2310   915.6727  0.163033 -385.858998 -385.852624 -385.851680 -385.889399  27.592 -1893.516565 -1906.404345 -1917.073253 -1763.338568
42838    gdb_42839               O=C1C2CC1C1CC2O1       3.08665    1.839260    1.666920   4.1074   70.52 -0.2361  0.0030  0.2391   868.8127  0.138511 -421.784207 -421.778002 -421.777058 -421.814464  26.443 -1710.251307 -1721.467403 -1730.950319 -1593.097886
42839    gdb_42840               O=C1C2NC1C1CC2C1       3.01463    1.811400    1.636730   3.6753   74.10 -0.2379 -0.0004  0.2375   892.0160  0.151321 -401.898072 -401.891798 -401.890854 -401.928395  27.011 -1769.431680 -1781.493031 -1791.568943 -1645.582112
42840    gdb_42841               O=C1C2NC1C1CC2O1       3.12188    1.872110    1.687180   4.4772   67.00 -0.2337  0.0014  0.2351   845.3996  0.126746 -437.822124 -437.816018 -437.815074 -437.852300  25.872 -1585.440394 -1595.829433 -1604.719353 -1474.613520
42841    gdb_42842               O=C1C2OC1C1CC2C1       3.12413    1.791290    1.638900   2.7957   70.62 -0.2469 -0.0051  0.2418   877.8798  0.138672 -421.783851 -421.777664 -421.776720 -421.814166  26.240 -1710.027913 -1721.255304 -1730.738220 -1592.910889
42842    gdb_42843               O=C1C2OC1C1CC2O1       3.21879    1.860700    1.688850   3.1800   63.49 -0.2538 -0.0065  0.2474   830.6167  0.114179 -457.707137 -457.701123 -457.700178 -457.737324  25.039 -1525.555955 -1535.114172 -1543.410469 -1421.473547
42843    gdb_42844               O=C1C2CC1C1CCC21       2.64035    1.820400    1.581590   2.9286   77.70 -0.2309 -0.0025  0.2283   942.1012  0.161989 -385.882057 -385.875176 -385.874232 -385.913212  28.392 -1907.986295 -1920.555928 -1931.224836 -1778.281440
42844    gdb_42845               O=C1C2CC1C1OCC21       2.73598    1.864400    1.610710   3.7865   70.63 -0.2381 -0.0082  0.2300   895.3458  0.138178 -421.803087 -421.796492 -421.795548 -421.834038  26.654 -1722.098677 -1733.070044 -1742.552960 -1605.380748
42845    gdb_42846               O=C1C2CC1N1CCC21       2.69778    1.874900    1.619790   1.9281   74.44 -0.2075 -0.0120  0.1955   910.5678  0.150099 -401.914670 -401.907875 -401.906931 -401.945799  27.649 -1779.847075 -1791.581493 -1801.657405 -1656.503278
42846    gdb_42847               O=C1C2NC1C1CCC21       2.62382    1.877250    1.598380   3.4947   73.94 -0.2405 -0.0115  0.2290   916.5878  0.150529 -401.916534 -401.909767 -401.908823 -401.947596  27.693 -1781.016752 -1792.768740 -1802.844652 -1657.630912
42847    gdb_42848               O=C1C2NC1C1OCC21       2.71476    1.923240    1.626190   3.9615   66.95 -0.2460 -0.0182  0.2278   871.0990  0.126588 -437.836127 -437.829626 -437.828682 -437.867016  26.005 -1594.227403 -1604.368576 -1613.258496 -1483.847942
42848    gdb_42849               O=C1C2OC1C1CCC21       2.69814    1.833380    1.580730   2.7694   70.22 -0.2478 -0.0145  0.2333   908.6629  0.137687 -421.796346 -421.789612 -421.788668 -421.827495  27.103 -1717.868638 -1728.752782 -1738.235698 -1601.274956
42849    gdb_42850               O=C1C2OC1C1OCC21       2.78779    1.889950    1.613440   2.9584   63.24 -0.2548 -0.0217  0.2331   860.9522  0.113846 -457.715209 -457.708770 -457.707826 -457.746130  25.352 -1530.621208 -1539.912734 -1548.209658 -1426.999392
42850    gdb_42851                O=C1C2CC1C2CC#C       3.27124    1.106710    0.992360   2.8007   78.40 -0.2461  0.0065  0.2526  1225.9013  0.135018 -384.621475 -384.613383 -384.612439 -384.654632  30.896 -1744.811365 -1754.843979 -1764.326895 -1629.733744
42851    gdb_42852                O=C1C2CC1C2CC#N       3.28941    1.108840    0.991210   4.0520   73.37 -0.2592 -0.0075  0.2517  1198.6316  0.124783 -400.729039 -400.721324 -400.720380 -400.762021  28.791 -1663.704572 -1673.084576 -1681.974496 -1554.894511
42852    gdb_42853                O=C1C2CC1N2CC#C       4.99689    1.034360    0.959120   3.1204   75.74 -0.2366 -0.0054  0.2313  1201.8888  0.122209 -400.630030 -400.621860 -400.620916 -400.663778  30.711 -1601.575533 -1610.670021 -1619.559941 -1493.246144
42853    gdb_42854                O=C1C2CC1N2CC#N       5.00895    1.046230    0.970060   0.9301   70.59 -0.2566 -0.0203  0.2363  1166.4218  0.111940 -416.737596 -416.729822 -416.728877 -416.770703  28.672 -1520.469995 -1528.923796 -1537.220092 -1418.115747
42854    gdb_42855                O=C1C2NC1C2CC#C       3.25972    1.109180    0.987600   3.2958   74.88 -0.2540 -0.0080  0.2461  1209.9502  0.123150 -400.647867 -400.639807 -400.638863 -400.681095  30.361 -1612.768411 -1621.931925 -1630.821845 -1504.112718
42855    gdb_42856                O=C1C2NC1C2CC#N       3.28245    1.109340    0.984560   3.4981   70.04 -0.2707 -0.0218  0.2489  1184.1407  0.112869 -416.754775 -416.747089 -416.746144 -416.787824  28.278 -1531.249972 -1539.758994 -1548.055290 -1428.859328
42856    gdb_42857                O=C1C2OC1C2CC#C       3.35539    1.084510    0.977460   2.5476   71.06 -0.2641 -0.0191  0.2450  1206.3917  0.110156 -420.525517 -420.517472 -420.516528 -420.558794  29.908 -1548.263623 -1556.547997 -1564.844921 -1446.376242
42857    gdb_42858                O=C1C2OC1C2CC#N       3.38273    1.082720    0.972620   2.9890   66.23 -0.2780 -0.0333  0.2447  1181.9601  0.099868 -436.631864 -436.624189 -436.623245 -436.664964  27.832 -1466.393152 -1474.020524 -1481.724452 -1370.772075
42858    gdb_42859               O=C1C2CC1C=CC=C2       2.46203    1.792600    1.553330   2.7120   78.61 -0.2092 -0.0475  0.1617   943.4691  0.138274 -384.701605 -384.694550 -384.693605 -384.732940  28.209 -1795.093661 -1805.777002 -1815.259290 -1678.872719
42859    gdb_42860               O=C1C2NC1C=CC=C2       2.48494    1.830310    1.590140   2.9449   75.21 -0.2193 -0.0631  0.1562   914.9825  0.127007 -400.741027 -400.734183 -400.733239 -400.772114  27.370 -1671.227149 -1681.153714 -1690.043634 -1561.227959
42860    gdb_42861               O=C1C2OC1C=CC=C2       2.54529    1.827750    1.577980   1.7761   71.62 -0.2243 -0.0694  0.1548   902.7490  0.113900 -420.618369 -420.611572 -420.610628 -420.649499  26.752 -1606.529089 -1615.596594 -1623.893518 -1503.294446
42861    gdb_42862                O=C1C2CC1C=CCC2       2.40047    1.703470    1.457020   2.8537   80.14 -0.2231 -0.0145  0.2086  1004.2900  0.161728 -385.905356 -385.897897 -385.896953 -385.937084  29.831 -1922.606627 -1934.813560 -1945.482468 -1793.261335
42862    gdb_42863                O=C1C2CC1C=CCO2       2.47245    1.763930    1.502020   3.2789   73.63 -0.2248 -0.0271  0.1976   952.2982  0.137128 -421.815704 -421.808368 -421.807423 -421.847442  28.621 -1730.015958 -1740.522341 -1750.004629 -1613.791878
42863    gdb_42864                O=C1C2CC1N=COC2       2.41834    1.809570    1.594400   3.3812   70.05 -0.2369 -0.0291  0.2078   915.5910  0.126046 -437.888240 -437.881037 -437.880093 -437.920179  27.315 -1626.928779 -1636.629441 -1645.519361 -1517.208203
42864    gdb_42865                O=C1C2CCC=CC1N2       2.50486    1.707510    1.444780   1.8421   77.10 -0.2276 -0.0168  0.2108   984.7606  0.150221 -401.944279 -401.936929 -401.935984 -401.975981  29.183 -1798.426989 -1809.813140 -1819.888424 -1675.442755
42865    gdb_42866                O=C1C2CCC=CC1O2       2.51804    1.750280    1.481180   1.9404   73.30 -0.2374 -0.0271  0.2103   957.2194  0.137465 -421.828532 -421.821330 -421.820385 -421.860102  28.303 -1738.065643 -1748.656112 -1758.138401 -1621.736142
42866    gdb_42867              N=C1CC2CC(O1)C2=O       3.00218    1.438480    1.414970   3.0113   70.20 -0.2469 -0.0404  0.2065   982.9149  0.125642 -437.896109 -437.888928 -437.887984 -437.928123  27.837 -1631.866647 -1641.581114 -1650.471034 -1522.193134
42867    gdb_42868              N=C1NC2CC(O1)C2=O       3.26238    1.437550    1.407060   3.5835   67.17 -0.2330 -0.0451  0.1880   960.5800  0.113944 -453.943659 -453.936492 -453.935548 -453.975336  27.881 -1513.100529 -1521.934601 -1530.231525 -1409.592919
42868    gdb_42869              N=C1OC2CC(O1)C2=O       3.19599    1.470770    1.463230   4.0371   63.63 -0.2599 -0.0594  0.2004   932.9333  0.101398 -473.815214 -473.808305 -473.807360 -473.846884  26.412 -1444.771074 -1452.878490 -1460.581791 -1347.996636
42869    gdb_42870              O=C1C2CC(=O)CC1N2       2.94976    1.390110    1.353700   2.5949   68.61 -0.2460 -0.0393  0.2067  1002.9324  0.125346 -437.900183 -437.892873 -437.891929 -437.932535  28.089 -1634.423119 -1644.056637 -1652.946557 -1524.961704
42870    gdb_42871              O=C1C2CC(=O)CC1O2       2.83274    1.432020    1.431740   1.5103   64.58 -0.2539 -0.0492  0.2046   968.8781  0.112357 -457.780846 -457.773640 -457.772696 -457.813049  27.392 -1571.809016 -1580.619242 -1588.916166 -1468.991666
42871    gdb_42872              O=C1C2CC1CC(=O)C2       2.88693    1.395020    1.359390   2.6577   71.54 -0.2437 -0.0404  0.2033  1016.7348  0.136794 -421.861490 -421.854093 -421.853149 -421.893813  28.711 -1758.747085 -1769.215190 -1778.698106 -1642.890098
42872    gdb_42873              O=C1C2CC1NC(=O)C2       2.96972    1.406920    1.394980   3.4038   68.97 -0.2375 -0.0317  0.2058   989.4364  0.125960 -437.925263 -437.917977 -437.917033 -437.957183  28.319 -1650.161045 -1659.809623 -1668.699543 -1540.428546
42873    gdb_42874              O=C1C2CC1NC(=O)N2       3.26490    1.409550    1.378410   3.8530   65.14 -0.2317 -0.0376  0.1941   965.8722  0.114374 -453.976746 -453.969436 -453.968491 -454.008448  28.273 -1533.862919 -1542.607257 -1550.903554 -1430.370997
42874    gdb_42875              O=C1C2CC1OC(=O)C2       3.02658    1.436050    1.417210   3.9918   65.14 -0.2563 -0.0473  0.2089   963.3689  0.113465 -457.797360 -457.790384 -457.789440 -457.828992  26.896 -1582.171700 -1591.126253 -1599.423177 -1478.996042
42875    gdb_42876              O=C1C2CC1OC(=O)N2       3.11040    1.462200    1.451940   4.4428   61.95 -0.2461 -0.0508  0.1952   934.0529  0.101941 -473.851005 -473.843987 -473.843043 -473.882613  26.795 -1467.230249 -1475.269266 -1482.973194 -1370.416905
42876    gdb_42877              O=C1C2CC1OC(=O)O2       3.22945    1.469550    1.466510   4.7276   58.52 -0.2678 -0.0669  0.2009   913.1353  0.089523 -493.722578 -493.715918 -493.714974 -493.753910  25.221 -1398.912089 -1406.287202 -1413.398134 -1308.663117
42877    gdb_42878                O=C1C2CC1CC=CC2       2.23701    1.781660    1.516230   2.7231   80.21 -0.2324 -0.0138  0.2186   994.7809  0.161599 -385.912724 -385.905317 -385.904373 -385.944383  29.682 -1927.230114 -1939.469677 -1950.138585 -1797.841523
42878    gdb_42879                O=C1C2CC1OC=NC2       2.39867    1.837710    1.592120   2.7819   69.33 -0.2473 -0.0413  0.2060   913.9530  0.126015 -437.889039 -437.882004 -437.881060 -437.920488  27.306 -1627.430159 -1637.236242 -1646.126162 -1517.402103
42879    gdb_42880                O=C1C2CC=CCC1N2       2.27871    1.789180    1.524260   1.7651   77.09 -0.2405 -0.0164  0.2242   975.2698  0.150019 -401.951605 -401.944272 -401.943328 -401.983272  29.121 -1803.024120 -1814.420938 -1824.496850 -1680.017923
42880    gdb_42881                O=C1C2CC=CCC1O2       2.28057    1.833640    1.573260   1.6201   73.19 -0.2508 -0.0259  0.2249   946.9060  0.137176 -421.835638 -421.828442 -421.827498 -421.867163  28.298 -1742.524722 -1753.118956 -1762.601872 -1626.166983
42881    gdb_42882                 O=C1C2CC1CCCC2       2.15598    1.710650    1.491710   2.7744   81.23 -0.2302 -0.0133  0.2169  1039.7664  0.185593 -387.117869 -387.110184 -387.109240 -387.149686  31.220 -2055.617828 -2069.460049 -2081.314949 -1912.957421
42882    gdb_42883                 O=C1C2CC1COCC2       2.30049    1.734870    1.532230   1.7835   74.74 -0.2372 -0.0194  0.2178   982.0865  0.161630 -423.036478 -423.029101 -423.028157 -423.068063  29.557 -1868.211010 -1880.468770 -1891.137678 -1738.519960
42883    gdb_42884                 O=C1C2CC1OCCC2       2.23290    1.759310    1.527990   3.2095   74.60 -0.2244 -0.0274  0.1969   988.7486  0.161228 -423.029439 -423.021930 -423.020986 -423.061167  29.948 -1863.793974 -1875.968903 -1886.637811 -1734.192658
42884    gdb_42885                 O=C1C2CC1OCCO2       2.31064    1.816580    1.561840   2.4008   68.10 -0.2282 -0.0466  0.1816   938.2605  0.136769 -458.940644 -458.933320 -458.932376 -458.972257  28.688 -1671.741079 -1682.254365 -1691.737281 -1555.182538
42885    gdb_42886                 O=C1C2CC1OCOC2       2.38797    1.791210    1.567040   1.8402   67.71 -0.2403 -0.0399  0.2004   931.7272  0.137520 -458.954866 -458.947725 -458.946781 -458.986312  28.115 -1680.665512 -1691.293632 -1700.776548 -1564.002177
42886    gdb_42887                 O=C1C2CCCCC1N2       2.22191    1.720070    1.484740   1.7884   78.16 -0.2384 -0.0165  0.2219  1019.6496  0.173963 -403.158889 -403.151258 -403.150314 -403.190761  30.674 -1932.754075 -1945.741002 -1957.002906 -1796.505556
42887    gdb_42888                 O=C1C2CCCCC1O2       2.23205    1.762190    1.524710   1.7662   74.29 -0.2488 -0.0263  0.2225   991.3772  0.161260 -423.043347 -423.035885 -423.034940 -423.075038  29.772 -1872.521369 -1884.725792 -1895.394072 -1742.896835
42888    gdb_42889                 O=C1C2CCOCC1N2       2.34024    1.761630    1.540480   2.6715   71.63 -0.2433 -0.0165  0.2268   962.5455  0.150055 -439.075846 -439.068541 -439.067597 -439.107432  29.009 -1744.310613 -1755.724374 -1765.800286 -1620.997564
42889    gdb_42890                 O=C1C2CCOCC1O2       2.35084    1.804000    1.581610   1.9969   67.83 -0.2534 -0.0267  0.2268   935.4187  0.137248 -458.959285 -458.952123 -458.951179 -458.990743  28.144 -1683.438475 -1694.053417 -1703.536333 -1566.782669
42890    gdb_42891               N=C1N2CC2C11CCO1       2.92914    1.579650    1.288710   3.2970   73.68 -0.2413 -0.0076  0.2337  1016.4167  0.136524 -417.938580 -417.930940 -417.929996 -417.971120  28.931 -1646.246644 -1656.561637 -1666.044553 -1530.165636
42891    gdb_42892               O=C1C2CC2C11CCC1       2.68501    1.560020    1.229960   3.1582   80.00 -0.2317 -0.0093  0.2224  1077.1117  0.159902 -385.870909 -385.863069 -385.862125 -385.903405  30.536 -1900.990825 -1912.958676 -1923.627584 -1772.127459
42892    gdb_42893               O=C1C2CC2C11CCO1       2.80217    1.611720    1.277690   3.6280   72.88 -0.2259 -0.0192  0.2066  1020.1580  0.135844 -421.791474 -421.783784 -421.782840 -421.824123  29.016 -1714.811415 -1725.095660 -1734.578576 -1599.158996
42893    gdb_42894               O=C1C2CC2C11COC1       2.79712    1.547240    1.226090   3.7450   72.45 -0.2429 -0.0205  0.2225  1037.0246  0.136030 -421.787294 -421.779637 -421.778693 -421.819910  28.745 -1712.188427 -1722.493380 -1731.976296 -1596.515300
42894    gdb_42895               O=C1C2CN2C11CCC1       2.74153    1.644680    1.290490   2.1169   76.42 -0.2391 -0.0216  0.2175  1025.6852  0.148154 -401.910378 -401.902718 -401.901774 -401.942623  29.678 -1777.153806 -1788.345429 -1798.421341 -1654.510310
42895    gdb_42896               O=C1C2CN2C11COC1       2.78858    1.615630    1.256000   2.8359   69.09 -0.2496 -0.0354  0.2141  1001.3820  0.124198 -437.824591 -437.817110 -437.816166 -437.856937  27.917 -1586.988459 -1596.514673 -1605.404593 -1477.523279
42896    gdb_42897               O=C1C2NC2C11CCC1       2.70504    1.572230    1.234110   3.5794   76.63 -0.2331 -0.0184  0.2147  1056.5465  0.148173 -401.903132 -401.895368 -401.894424 -401.935614  29.900 -1772.606876 -1783.733238 -1793.809150 -1650.112099
42897    gdb_42898               O=C1C2NC2C11CCO1       2.81069    1.624250    1.279040   3.4888   69.27 -0.2273 -0.0280  0.1993  1001.0849  0.124067 -437.822976 -437.815346 -437.814402 -437.855655  28.419 -1585.975032 -1595.407747 -1604.297667 -1476.718812
42898    gdb_42899               O=C1C2NC2C11COC1       2.80912    1.562400    1.229400   4.1930   69.05 -0.2440 -0.0297  0.2143  1016.4282  0.124320 -437.819271 -437.811701 -437.810757 -437.851853  28.099 -1583.650111 -1593.120477 -1602.010397 -1474.333023
42899    gdb_42900               O=C1C2OC2C11CCC1       2.74237    1.570870    1.239040   2.8292   72.56 -0.2395 -0.0299  0.2096  1037.6874  0.135366 -421.784003 -421.776312 -421.775367 -421.816516  29.155 -1710.123295 -1720.406912 -1729.889201 -1594.385535
42900    gdb_42901               O=C1C2OC2C11CCO1       2.84310    1.625510    1.285540   2.5547   65.43 -0.2330 -0.0386  0.1944   981.7681  0.111433 -457.703553 -457.696049 -457.695105 -457.736138  27.561 -1523.306963 -1531.930192 -1540.227116 -1420.729322
42901    gdb_42902               O=C1C2OC2C11COC1       2.84593    1.559790    1.233190   2.8020   65.07 -0.2505 -0.0418  0.2087   998.1948  0.111548 -457.699180 -457.691699 -457.690755 -457.731755  27.327 -1520.562866 -1529.200527 -1537.497451 -1417.978950
42902    gdb_42903               O=C1N2CC2C11CCC1       2.92222    1.547280    1.282640   3.8686   75.53 -0.2399 -0.0106  0.2294  1035.9316  0.148409 -401.916759 -401.909054 -401.908110 -401.949134  29.614 -1781.157941 -1792.321326 -1802.397238 -1658.596021
42903    gdb_42904               O=C1N2CC2C11CCO1       2.94627    1.579410    1.289980   4.6410   68.60 -0.2366 -0.0267  0.2099   999.8717  0.124234 -437.835221 -437.827662 -437.826718 -437.867755  28.124 -1593.658879 -1603.136148 -1612.026068 -1484.311671
42904    gdb_42905               O=C1N2CC2C11COC1       2.97015    1.509130    1.240640   3.4523   68.27 -0.2513 -0.0251  0.2262  1015.6552  0.124432 -437.831736 -437.824198 -437.823254 -437.864308  27.851 -1591.472011 -1600.962457 -1609.852377 -1482.148648
42905    gdb_42906             O=C1C(C2CC2)C2CN12       3.05431    1.276610    1.005380   3.8727   75.88 -0.2415 -0.0110  0.2305  1196.2811  0.148002 -401.910910 -401.902975 -401.902031 -401.944035  30.106 -1777.487641 -1788.506699 -1798.582611 -1655.396352
42906    gdb_42907             O=C1C(C2CN12)N1CC1       3.30267    1.440970    1.182950   2.5442   72.70 -0.2253 -0.0203  0.2050  1056.8112  0.136179 -417.942277 -417.934539 -417.933595 -417.974884  29.223 -1648.566544 -1658.820041 -1668.302958 -1532.527580
42907    gdb_42908             O=C1C(C2CN2)C2CN12       2.94166    1.484660    1.226790   2.9465   70.96 -0.2535 -0.0229  0.2306  1041.8670  0.136930 -417.949976 -417.942237 -417.941293 -417.982783  29.034 -1653.397736 -1663.650606 -1673.133522 -1537.484274
42908    gdb_42909             O=C1C(C2CO2)C2CN12       2.83524    1.589880    1.279350   3.6768   67.67 -0.2514 -0.0156  0.2359   997.7494  0.124348 -437.834506 -437.827009 -437.826065 -437.866821  28.161 -1593.210210 -1602.726384 -1611.616304 -1483.725578
42909    gdb_42910               O=C1C2CC2C1C1CC1       2.85505    1.300450    0.998890   3.1000   80.28 -0.2308 -0.0085  0.2223  1219.0597  0.159548 -385.864814 -385.856744 -385.855799 -385.898035  31.040 -1897.166157 -1908.989682 -1919.657963 -1768.757736
42910    gdb_42911               O=C1C2CC2C1C1CN1       2.76605    1.503200    1.208480   3.7513   75.21 -0.2354 -0.0199  0.2154  1066.0552  0.148698 -401.905145 -401.897345 -401.896401 -401.937787  29.849 -1773.870052 -1784.973823 -1795.049735 -1651.475676
42911    gdb_42912               O=C1C2CC2C1C1CO1       2.92370    1.301070    1.001600   2.1385   73.04 -0.2434 -0.0182  0.2251  1173.9947  0.135533 -421.786492 -421.778669 -421.777725 -421.819632  29.318 -1711.685165 -1721.885951 -1731.368867 -1596.340853
42912    gdb_42913               O=C1C2CC2C1N1CC1       2.86899    1.423350    1.071580   2.9796   77.48 -0.2310 -0.0112  0.2198  1139.7142  0.147679 -401.899630 -401.891749 -401.890805 -401.932607  30.009 -1770.409339 -1781.462283 -1791.538195 -1648.225180
42913    gdb_42914               O=C1C2CC2N1C1CC1       2.85291    1.512080    1.169120   3.5168   76.43 -0.2299  0.0147  0.2446  1085.6527  0.148171 -401.919753 -401.911889 -401.910945 -401.953161  30.057 -1783.036703 -1794.100314 -1804.176226 -1661.123000
42914    gdb_42915               O=C1C2CN2C1C1CC1       2.71377    1.523330    1.199080   2.0870   75.49 -0.2420 -0.0240  0.2180  1073.6723  0.147899 -401.900367 -401.892509 -401.891565 -401.933077  30.096 -1770.871814 -1781.939190 -1792.015102 -1648.520109
42915    gdb_42916               O=C1C2CN2C1C1CN1       2.91865    1.340640    1.016450   0.9778   73.77 -0.2420 -0.0298  0.2122  1158.3567  0.136633 -417.939601 -417.931827 -417.930883 -417.972746  29.165 -1646.887330 -1657.118237 -1666.601153 -1531.185966
42916    gdb_42917               O=C1C2CN2C1C1CO1       2.94882    1.338630    1.020230   1.8127   69.87 -0.2492 -0.0325  0.2167  1139.1239  0.123735 -437.820208 -437.812553 -437.811609 -437.853106  28.456 -1584.238087 -1593.655114 -1602.545034 -1475.119292
42917    gdb_42918               O=C1C2NC2C1C1CC1       2.87511    1.319040    1.010010   3.5472   76.89 -0.2302 -0.0174  0.2128  1192.0904  0.147795 -401.898370 -401.890380 -401.889435 -401.931529  30.411 -1769.618678 -1780.603223 -1790.678508 -1647.548725
42918    gdb_42919               O=C1C2NC2C1C1CN1       2.91134    1.321520    1.012500   3.5532   73.40 -0.2340 -0.0251  0.2089  1165.5073  0.136676 -417.937462 -417.929657 -417.928712 -417.970433  29.399 -1645.545089 -1655.756543 -1665.238831 -1529.734538
42919    gdb_42920               O=C1C2NC2C1C1CO1       2.94418    1.321440    1.013720   2.7476   69.59 -0.2442 -0.0270  0.2171  1146.2553  0.123789 -437.820385 -437.812649 -437.811705 -437.853420  28.687 -1584.349156 -1593.715355 -1602.605275 -1475.316330
42920    gdb_42921               O=C1C2NC2C1N1CC1       2.84407    1.464360    1.169590   4.6057   73.17 -0.2259 -0.0232  0.2027  1073.7740  0.135959 -417.927186 -417.919394 -417.918450 -417.960127  29.446 -1639.096806 -1649.316418 -1658.799334 -1523.267430
42921    gdb_42922               O=C1C2OC2C1C1CC1       2.91682    1.323790    1.016320   2.6826   72.91 -0.2371 -0.0293  0.2078  1169.9190  0.135050 -421.779267 -421.771377 -421.770433 -421.812412  29.604 -1707.151412 -1717.310155 -1726.793071 -1591.810238
42922    gdb_42923               O=C1C2OC2C1C1CN1       2.95410    1.326490    1.018910   2.7922   69.46 -0.2398 -0.0373  0.2024  1143.4584  0.123921 -437.817959 -437.810253 -437.809309 -437.850907  28.591 -1582.826819 -1592.211844 -1601.101764 -1473.739399
42923    gdb_42924               O=C1C2OC2C1C1CO1       2.98862    1.326320    1.019940   1.5219   65.66 -0.2513 -0.0395  0.2118  1124.3743  0.111038 -457.700689 -457.693058 -457.692114 -457.733687  27.873 -1521.509777 -1530.053312 -1538.350236 -1419.191297
42924    gdb_42925               O=C1C2OC2C1N1CC1       2.97868    1.413520    1.070780   3.2691   70.09 -0.2397 -0.0336  0.2062  1106.8121  0.122959 -437.808689 -437.800947 -437.800003 -437.841750  28.614 -1577.009811 -1586.372245 -1595.262165 -1467.993300
42925    gdb_42926              O=C1C(CC#C)C2CN12       3.40488    1.180970    0.964380   3.8291   74.00 -0.2468 -0.0166  0.2303  1197.5979  0.122980 -400.688325 -400.680050 -400.679106 -400.721776  30.666 -1638.156170 -1647.184770 -1656.074690 -1529.640411
42926    gdb_42927              O=C1C(CC#N)C2CN12       3.43219    1.173920    0.962130   6.0926   69.13 -0.2637 -0.0308  0.2328  1174.7876  0.112716 -416.794501 -416.786599 -416.785655 -416.827768  28.591 -1556.178394 -1564.551874 -1572.848798 -1453.924548
42927    gdb_42928                O=C1C2CC2C1CC#C       3.20061    1.193730    0.955840   3.4824   78.34 -0.2372 -0.0138  0.2234  1222.9591  0.134521 -384.642725 -384.634304 -384.633360 -384.676317  31.623 -1758.145931 -1767.972095 -1777.455011 -1643.341277
42928    gdb_42929                O=C1C2CC2C1CC#N       3.22411    1.188490    0.954850   6.5671   73.41 -0.2537 -0.0276  0.2261  1199.0216  0.124253 -400.750134 -400.742080 -400.741136 -400.783603  29.531 -1676.941874 -1686.109153 -1694.999073 -1568.437410
42929    gdb_42930                O=C1C2CC2N1CC#C       2.65506    1.424750    1.143710   3.4777   74.36 -0.2418  0.0060  0.2478  1091.6064  0.123331 -400.697852 -400.689647 -400.688703 -400.731245  30.538 -1644.134448 -1653.206973 -1662.096893 -1535.582294
42930    gdb_42931                O=C1C2CC2N1CC#N       2.65036    1.453780    1.168250   3.7767   69.58 -0.2593 -0.0113  0.2481  1055.3753  0.112960 -416.804301 -416.796460 -416.795516 -416.837449  28.506 -1562.327983 -1570.739741 -1579.036665 -1459.999462
42931    gdb_42932                O=C1C2CN2C1CC#C       3.28317    1.142580    0.931780   1.8355   75.41 -0.2479 -0.0307  0.2172  1227.3987  0.122742 -400.678602 -400.670349 -400.669405 -400.712066  30.732 -1632.054900 -1641.097305 -1649.987225 -1523.547299
42932    gdb_42933                O=C1C2CN2C1CC#N       3.29023    1.138650    0.928930   3.4033   70.45 -0.2635 -0.0453  0.2182  1203.8307  0.112456 -416.785184 -416.777301 -416.776357 -416.818485  28.655 -1550.331893 -1558.717296 -1567.014220 -1448.099382
42933    gdb_42934                O=C1C2NC2C1CC#C       3.18759    1.221820    0.972010   4.0736   74.86 -0.2378 -0.0223  0.2154  1190.1223  0.122773 -400.676601 -400.668270 -400.667326 -400.710118  30.980 -1630.799255 -1639.792714 -1648.682634 -1522.324911
42934    gdb_42935                O=C1C2NC2C1CC#N       3.19871    1.222430    0.974740   7.2297   69.94 -0.2537 -0.0360  0.2177  1163.1731  0.112549 -416.784381 -416.776440 -416.775496 -416.817700  28.851 -1549.828003 -1558.177011 -1566.473935 -1447.606787
42935    gdb_42936                O=C1C2OC2C1CC#C       3.21366    1.233530    0.980910   2.9642   70.70 -0.2454 -0.0344  0.2110  1164.4280  0.110012 -420.557078 -420.548847 -420.547903 -420.590573  30.170 -1568.068435 -1576.236092 -1584.533016 -1466.317851
42936    gdb_42937                O=C1C2OC2C1CC#N       3.22995    1.232510    0.982660   5.7649   65.85 -0.2622 -0.0485  0.2137  1138.5907  0.099767 -436.664021 -436.656173 -436.655229 -436.697326  28.059 -1486.571959 -1494.090771 -1501.794699 -1391.079521
42937    gdb_42938             O=C1C2CC(C2)C2CN12       2.49654    2.123890    1.488550   4.0849   74.97 -0.2387  0.0008  0.2394   919.4254  0.150956 -401.939956 -401.933322 -401.932377 -401.970728  27.527 -1795.714267 -1807.549715 -1817.624999 -1672.146450
42938    gdb_42939             O=C1C2CC(O2)C2CN12       2.53970    2.185090    1.520420   4.0614   67.40 -0.2355 -0.0146  0.2209   876.3518  0.126670 -437.855381 -437.848942 -437.847998 -437.886029  26.191 -1606.309461 -1616.489539 -1625.379459 -1495.778771
42939    gdb_42940               O=C1C2CC2C2CC1C2       2.35080    2.074110    1.428440   3.3123   78.42 -0.2320 -0.0095  0.2225   961.5505  0.162613 -385.893662 -385.886869 -385.885925 -385.924597  28.538 -1915.268537 -1927.893391 -1938.562299 -1785.425630
42940    gdb_42941               O=C1C2CC2C2CC1O2       2.39506    2.132740    1.459840   3.4993   70.78 -0.2292 -0.0243  0.2049   918.1569  0.138393 -421.810802 -421.804184 -421.803239 -421.841670  27.197 -1726.939909 -1737.896843 -1747.379132 -1610.169896
42941    gdb_42942               O=C1C2CN2C2CC1C2       2.42819    2.106990    1.464440   2.6924   75.34 -0.2357 -0.0197  0.2160   929.8286  0.150593 -401.927336 -401.920671 -401.919727 -401.958149  27.765 -1787.795104 -1799.611098 -1809.687010 -1664.253014
42942    gdb_42943               O=C1C2NC2C2CC1C2       2.42032    2.083740    1.449520   3.4662   74.99 -0.2309 -0.0174  0.2135   935.1734  0.151176 -401.934055 -401.927388 -401.926444 -401.964908  27.733 -1792.011337 -1803.826076 -1813.901988 -1668.494348
42943    gdb_42944               O=C1C2NC2C2CC1O2       2.47021    2.140580    1.483430   3.3375   67.37 -0.2327 -0.0315  0.2012   891.6863  0.126879 -437.850676 -437.844174 -437.843230 -437.881479  26.405 -1603.357031 -1613.497576 -1622.387496 -1492.923605
42944    gdb_42945               O=C1C2OC2C2CC1C2       2.46187    2.090480    1.464090   3.4475   71.03 -0.2425 -0.0309  0.2116   914.3959  0.138405 -421.815636 -421.809055 -421.808111 -421.846468  26.971 -1729.973287 -1740.953439 -1750.436355 -1613.180684
42945    gdb_42946               O=C1C2OC2C2CC1O2       2.51581    2.145420    1.498790   2.6891   63.48 -0.2449 -0.0449  0.1999   871.1887  0.114080 -457.730861 -457.724443 -457.723499 -457.761643  25.653 -1540.442979 -1549.747682 -1558.044606 -1436.733939
42946    gdb_42947               O=C1C2CC2C2CCC12       2.48276    1.878390    1.325250   3.1783   77.91 -0.2296 -0.0141  0.2155  1002.1748  0.161764 -385.895826 -385.888675 -385.887731 -385.927351  29.080 -1916.626467 -1929.026672 -1939.695580 -1787.153790
42947    gdb_42948               O=C1C2CC2C2CCN12       2.44186    2.072960    1.350330   4.0629   75.34 -0.2380  0.0183  0.2563   966.3801  0.150767 -401.956296 -401.949345 -401.948400 -401.987621  27.878 -1805.967764 -1817.604291 -1827.679576 -1682.746960
42948    gdb_42949               O=C1C2CC2C2COC12       2.57450    1.938100    1.377510   4.1302   71.02 -0.2331 -0.0321  0.2009   946.4289  0.138041 -421.813409 -421.806558 -421.805614 -421.844684  27.306 -1728.575824 -1739.386550 -1748.869466 -1612.061208
42949    gdb_42950               O=C1C2CC2C2OCC12       2.50506    1.971720    1.353790   1.9537   70.84 -0.2415 -0.0257  0.2157   950.6792  0.137834 -421.818343 -421.811420 -421.810476 -421.849886  27.345 -1731.671954 -1742.437498 -1751.920414 -1615.325510
42950    gdb_42951               O=C1C2CC2N2CCC12       2.48158    1.993470    1.343410   2.5813   74.85 -0.2182 -0.0221  0.1961   971.3031  0.149787 -401.930415 -401.923358 -401.922414 -401.962016  28.222 -1789.727204 -1801.297215 -1811.373127 -1666.679592
42951    gdb_42952               O=C1C2CCC2C2CN12       2.48495    1.993310    1.370190   3.9980   73.94 -0.2444 -0.0107  0.2337   963.9697  0.149930 -401.940337 -401.933218 -401.932274 -401.972671  28.081 -1795.953348 -1807.484454 -1817.560366 -1673.365700
42952    gdb_42953               O=C1C2CN2C2CCC12       2.55701    1.919830    1.353140   2.4353   74.54 -0.2334 -0.0269  0.2066   969.7323  0.149831 -401.929301 -401.922323 -401.921379 -401.960621  28.234 -1789.028159 -1800.647743 -1810.723655 -1665.804217
42953    gdb_42954               O=C1C2CN2C2COC12       2.66061    1.973940    1.405380   2.7282   67.72 -0.2430 -0.0458  0.1972   915.3549  0.126066 -437.845577 -437.838887 -437.837943 -437.876673  26.469 -1600.157363 -1610.179936 -1619.069856 -1489.907796
42954    gdb_42955               O=C1C2COC2C2CN12       2.51098    2.115010    1.429470   2.8339   67.22 -0.2545 -0.0200  0.2345   904.8211  0.126245 -437.862416 -437.855694 -437.854750 -437.893740  26.266 -1610.723987 -1620.726480 -1629.616400 -1500.617492
42955    gdb_42956               O=C1C2NC2C2CCC12       2.59241    1.876070    1.352670   3.4079   74.70 -0.2266 -0.0212  0.2054   973.7353  0.150276 -401.935981 -401.928930 -401.927985 -401.967461  28.326 -1793.219919 -1804.793695 -1814.868980 -1670.096378
42956    gdb_42957               O=C1C2NC2C2CCN12       2.47681    2.118370    1.374150   4.3473   72.06 -0.2333  0.0101  0.2434   938.9307  0.139380 -417.994915 -417.988106 -417.987162 -418.026145  27.050 -1681.597363 -1692.433816 -1701.916732 -1564.694319
42957    gdb_42958               O=C1C2NC2C2COC12       2.55629    1.997680    1.379350   4.8468   67.65 -0.2280 -0.0393  0.1887   927.2869  0.126342 -437.849374 -437.842573 -437.841629 -437.880741  26.610 -1602.540014 -1612.492935 -1621.382855 -1492.460503
42958    gdb_42959               O=C1C2NC2C2OCC12       2.69463    1.897400    1.366900   2.5414   67.48 -0.2378 -0.0326  0.2053   929.1341  0.126406 -437.853776 -437.847026 -437.846082 -437.885029  26.570 -1605.302309 -1615.287232 -1624.177152 -1495.151262
42959    gdb_42960               O=C1C2OC2C2CCC12       2.66364    1.883640    1.370540   3.0711   71.01 -0.2381 -0.0338  0.2042   950.4723  0.137544 -421.818701 -421.811745 -421.810801 -421.850152  27.511 -1731.896602 -1742.641439 -1752.124355 -1615.492428
42960    gdb_42961               O=C1C2OC2C2CCN12       2.51266    2.140580    1.388250   4.0213   68.35 -0.2439 -0.0034  0.2405   917.0212  0.126626 -437.876512 -437.869797 -437.868853 -437.907714  26.246 -1619.569354 -1629.576240 -1638.466160 -1509.386303
42961    gdb_42962               O=C1C2OC2C2COC12       2.62610    2.006500    1.397840   4.2925   63.98 -0.2375 -0.0516  0.1860   904.0384  0.113583 -457.731444 -457.724725 -457.723781 -457.762814  25.809 -1540.808816 -1549.924640 -1558.221564 -1437.468752
42962    gdb_42963               O=C1C2OC2C2OCC12       2.76509    1.908520    1.384680   2.2336   63.84 -0.2498 -0.0459  0.2038   906.3912  0.113688 -457.735187 -457.728536 -457.727592 -457.766413  25.733 -1543.157583 -1552.316076 -1560.613000 -1439.727157
42963    gdb_42964               O=C1C2OCC2C2CN12       2.63306    2.007730    1.423170   4.7056   67.17 -0.2450 -0.0289  0.2161   910.4292  0.126288 -437.855928 -437.849172 -437.848228 -437.887278  26.339 -1606.652708 -1616.633866 -1625.523786 -1496.562529
42964    gdb_42965               O=C1N2CC2C2CCN12       2.58415    2.086280    1.399590   4.9351   71.13 -0.2439  0.0197  0.2636   928.7421  0.139073 -417.996648 -417.989853 -417.988909 -418.027892  26.867 -1682.684836 -1693.530074 -1703.012990 -1565.790577
42965    gdb_42966               N=C1N2CC2C=C1C#N       3.44477    1.428770    1.087420   4.7883   76.97 -0.2582 -0.0828  0.1754  1047.7230  0.102902 -395.729045 -395.721993 -395.721048 -395.760706  26.790 -1503.175847 -1511.194157 -1518.897457 -1406.547618
42966    gdb_42967               O=C1C2CC2C=C1C#C       3.30962    1.391500    1.064160   3.5777   82.11 -0.2378 -0.0622  0.1756  1096.0836  0.112483 -383.478906 -383.471387 -383.470443 -383.510855  29.191 -1655.690654 -1664.305725 -1672.602649 -1553.225965
42967    gdb_42968               O=C1C2CC2C=C1C#N       3.28369    1.403490    1.068750   6.6022   75.47 -0.2648 -0.0856  0.1792  1069.2611  0.102267 -399.582629 -399.575492 -399.574548 -399.614385  27.023 -1572.173599 -1580.139198 -1587.843126 -1475.965174
42968    gdb_42969               O=C1C2NC2C=C1C#C       3.35996    1.397970    1.064980   3.7534   78.21 -0.2398 -0.0699  0.1699  1076.4579  0.100858 -399.510871 -399.503432 -399.502488 -399.542807  28.493 -1527.144808 -1534.920899 -1542.624827 -1431.049335
42969    gdb_42970               O=C1C2NC2C=C1C#N       3.33546    1.409990    1.069400   6.9305   71.47 -0.2625 -0.0935  0.1690  1049.8451  0.090589 -415.613718 -415.606651 -415.605707 -415.645464  26.368 -1443.078055 -1450.198399 -1457.309331 -1353.240729
42970    gdb_42971               O=C1C2OC2C=C1C#C       3.38570    1.404960    1.067860   3.1360   73.71 -0.2527 -0.0844  0.1683  1056.1158  0.088075 -419.389233 -419.381875 -419.380930 -419.421160  27.764 -1463.086807 -1470.025174 -1477.135478 -1373.723250
42971    gdb_42972               O=C1C2OC2C=C1C#N       3.36256    1.416140    1.071640   5.4159   67.07 -0.2749 -0.1086  0.1663  1030.2239  0.077780 -435.490676 -435.483685 -435.482741 -435.522415  25.656 -1378.139031 -1384.418513 -1390.936449 -1295.034876
42972    gdb_42973               O=C1N2CC2C=C1C#C       3.50493    1.413130    1.081220   4.1794   78.50 -0.2482 -0.0675  0.1807  1061.7184  0.100853 -399.524386 -399.517055 -399.516111 -399.556213  28.088 -1535.625592 -1543.469455 -1551.173383 -1439.461720
42973    gdb_42974               O=C1N2CC2C=C1C#N       3.47763    1.423370    1.085320   6.3287   71.94 -0.2776 -0.0922  0.1853  1035.7459  0.090553 -415.626511 -415.619546 -415.618602 -415.658157  25.982 -1451.105777 -1458.290128 -1465.401060 -1361.205700
42974    gdb_42975               O=C1C2CC2CC11CC1       2.71993    1.678000    1.271290   3.1145   79.57 -0.2350 -0.0084  0.2266  1038.7851  0.160888 -385.905036 -385.897463 -385.896519 -385.937020  30.359 -1922.405824 -1934.541221 -1945.210129 -1793.221174
42975    gdb_42976               O=C1C2CC2CC11CN1       2.77766    1.688210    1.282890   2.9596   76.24 -0.2466 -0.0213  0.2253  1012.6181  0.149945 -401.947297 -401.939954 -401.939010 -401.978992  29.272 -1800.320811 -1811.711354 -1821.787266 -1677.332185
42976    gdb_42977               O=C1C2CC2CC11CO1       2.77009    1.690260    1.269940   4.1061   72.26 -0.2388 -0.0267  0.2121  1003.3486  0.136675 -421.821067 -421.813716 -421.812772 -421.852937  28.818 -1733.381288 -1743.878259 -1753.361175 -1617.240040
42977    gdb_42978               O=C1C2CC2NC11CC1       2.72981    1.736870    1.302690   2.6559   76.25 -0.2124 -0.0119  0.2005  1005.4145  0.149229 -401.940311 -401.932868 -401.931923 -401.972091  29.922 -1795.937033 -1807.264826 -1817.340110 -1673.001745
42978    gdb_42979               O=C1C2CC2OC11CC1       2.79522    1.749940    1.296310   2.1939   73.31 -0.2329 -0.0207  0.2122   991.3291  0.135924 -421.818545 -421.811122 -421.810177 -421.850509  29.294 -1731.798711 -1742.250501 -1751.732789 -1615.716448
42979    gdb_42980               O=C1C2CN2CC11CC1       2.78050    1.697200    1.280520   2.3913   76.31 -0.2404 -0.0216  0.2188  1013.4412  0.149013 -401.937711 -401.930257 -401.929312 -401.969625  29.483 -1794.305510 -1805.626400 -1815.701684 -1671.454308
42980    gdb_42981               O=C1C2CN2CC11CN1       2.84118    1.707750    1.291300   2.2699   73.05 -0.2440 -0.0352  0.2088   987.7784  0.137973 -417.978711 -417.971468 -417.970523 -418.010367  28.448 -1671.429207 -1681.993321 -1691.475610 -1554.793482
42981    gdb_42982               O=C1C2CN2CC11CO1       2.83794    1.710060    1.276870   3.3660   69.02 -0.2432 -0.0413  0.2020   978.8004  0.124727 -437.852057 -437.844814 -437.843869 -437.883884  27.975 -1604.223621 -1613.899182 -1622.788475 -1494.432764
42982    gdb_42983               O=C1C2NC2CC11CC1       2.75517    1.693220    1.272850   3.3316   76.17 -0.2310 -0.0164  0.2146  1018.9692  0.149269 -401.942015 -401.934530 -401.933585 -401.974025  29.652 -1797.006308 -1808.307746 -1818.383030 -1674.215347
42983    gdb_42984               O=C1C2NC2CC11CN1       2.80766    1.705710    1.286290   3.1103   72.79 -0.2424 -0.0294  0.2131   992.2710  0.138296 -417.984094 -417.976838 -417.975894 -418.015788  28.581 -1674.807088 -1685.363045 -1694.845961 -1558.195208
42984    gdb_42985               O=C1C2NC2CC11CO1       2.79426    1.712890    1.277740   4.1359   68.74 -0.2377 -0.0343  0.2034   981.0774  0.125067 -437.858468 -437.851208 -437.850264 -437.890339  28.112 -1608.246581 -1617.911475 -1626.801395 -1498.483334
42985    gdb_42986               O=C1C2OC2CC11CC1       2.77887    1.708650    1.277040   3.1418   72.35 -0.2414 -0.0290  0.2124   998.6508  0.136489 -421.824159 -421.816766 -421.815822 -421.856160  28.859 -1735.321546 -1745.792161 -1755.275077 -1619.262502
42986    gdb_42987               O=C1C2OC2CC11CN1       2.82729    1.723010    1.291790   1.9714   68.98 -0.2539 -0.0423  0.2116   971.7277  0.125482 -437.865642 -437.858473 -437.857529 -437.897329  27.805 -1612.748331 -1622.470328 -1631.360248 -1502.869622
42987    gdb_42988               O=C1C2OC2CC11CO1       2.81832    1.730000    1.282770   3.0865   65.00 -0.2486 -0.0474  0.2012   960.5526  0.112264 -457.739806 -457.732636 -457.731691 -457.771677  27.325 -1546.056047 -1554.888863 -1563.185160 -1443.030364
42988    gdb_42989               O=C1N2CC2CC11CC1       2.85451    1.701060    1.279160   4.0559   75.77 -0.2473 -0.0072  0.2401  1011.6649  0.149139 -401.948014 -401.940547 -401.939603 -401.980135  29.409 -1800.770735 -1812.083467 -1822.159379 -1678.049427
42989    gdb_42990               O=C1N2CC2CC11CN1       2.88155    1.721820    1.297080   3.4343   72.39 -0.2539 -0.0217  0.2322   983.7519  0.138031 -417.989092 -417.981822 -417.980878 -418.020925  28.426 -1677.943378 -1688.490550 -1697.973466 -1561.418722
42990    gdb_42991               O=C1N2CC2CC11CO1       2.91711    1.711290    1.273030   4.6826   68.52 -0.2512 -0.0298  0.2214   977.8696  0.124807 -437.863362 -437.856100 -437.855156 -437.895422  27.923 -1611.317610 -1620.981249 -1629.871169 -1501.672963
42991    gdb_42992              O=C1C(CC2CN12)C#C       2.80526    1.524760    1.183240   3.7983   74.58 -0.2465 -0.0172  0.2294  1050.5757  0.124362 -400.715780 -400.707950 -400.707006 -400.748568  29.654 -1655.384430 -1664.692271 -1673.582191 -1546.452632
42992    gdb_42993              O=C1C(CC2CN12)C#N       3.20516    1.431930    1.079800   6.2094   69.68 -0.2738 -0.0349  0.2389  1065.2093  0.113889 -416.822154 -416.814695 -416.813751 -416.854668  27.743 -1573.530901 -1582.182367 -1590.479291 -1470.804540
42993    gdb_42994                O=C1C2CC2CC1C#C       2.27020    1.664250    1.304340   3.1648   77.84 -0.2364 -0.0187  0.2177  1035.5548  0.136182 -384.674868 -384.666986 -384.666042 -384.707279  30.662 -1778.315953 -1788.480344 -1797.963260 -1662.770211
42994    gdb_42995                O=C1C2CC2CC1C#N       2.27529    1.684990    1.311020   5.0332   72.74 -0.2606 -0.0377  0.2228  1010.0133  0.125899 -400.781827 -400.774307 -400.773363 -400.814099  28.560 -1696.829517 -1706.331885 -1715.221805 -1587.573925
42995    gdb_42996                O=C1C2CC2NC1C#C       2.34296    1.675430    1.309430   2.7257   74.22 -0.2217 -0.0221  0.1996  1012.5941  0.124472 -400.706659 -400.698872 -400.697928 -400.739024  30.219 -1649.660920 -1658.995744 -1667.885664 -1540.463686
42996    gdb_42997                O=C1C2CC2NC1C#N       2.36172    1.686600    1.308790   5.4668   69.13 -0.2415 -0.0415  0.1999   989.8514  0.114037 -416.812731 -416.805271 -416.804327 -416.845006  28.240 -1567.617883 -1576.268723 -1584.565647 -1464.741548
42997    gdb_42998                O=C1C2CC2OC1C#C       2.39821    1.692760    1.305020   2.3495   70.84 -0.2448 -0.0308  0.2140   995.2208  0.111419 -420.585903 -420.578211 -420.577267 -420.618291  29.352 -1586.156382 -1594.662266 -1602.959190 -1483.711145
42998    gdb_42999                O=C1C2CC2OC1C#N       2.40403    1.712740    1.312610   4.6167   65.82 -0.2674 -0.0510  0.2164   969.9997  0.101009 -436.690018 -436.682669 -436.681725 -436.722251  27.354 -1502.885310 -1510.717250 -1518.421178 -1406.720183
42999    gdb_43000                O=C1C2CN2CC1C#C       2.35688    1.669400    1.292720   2.1107   74.67 -0.2423 -0.0331  0.2092  1015.0131  0.124280 -400.707513 -400.699758 -400.698814 -400.739868  29.797 -1650.196813 -1659.551717 -1668.441637 -1540.993304
43000    gdb_43001                O=C1C2CN2CC1C#N       2.36483    1.686520    1.297270   3.4712   69.67 -0.2655 -0.0525  0.2130   990.4147  0.113957 -416.813482 -416.806088 -416.805144 -416.845693  27.712 -1568.089143 -1576.781397 -1585.078321 -1465.172647
43001    gdb_43002                O=C1C2NC2CC1C#C       2.32687    1.660600    1.291990   3.6726   74.46 -0.2327 -0.0273  0.2054  1022.5597  0.124388 -400.710442 -400.702593 -400.701649 -400.743040  30.027 -1652.034787 -1661.330705 -1670.220625 -1542.983763
43002    gdb_43003                O=C1C2NC2CC1C#N       2.31608    1.697240    1.309810   6.1918   69.40 -0.2560 -0.0458  0.2101   992.3542  0.114186 -416.817887 -416.810438 -416.809493 -416.850233  27.878 -1570.853320 -1579.511062 -1587.807358 -1468.021537
43003    gdb_43004                O=C1C2OC2CC1C#C       2.32424    1.705540    1.319700   3.0540   70.71 -0.2423 -0.0404  0.2020   994.1731  0.111693 -420.592737 -420.585016 -420.584072 -420.625231  29.161 -1590.444778 -1598.932465 -1607.229389 -1488.066057
43004    gdb_43005                O=C1C2OC2CC1C#N       2.32672    1.732600    1.330240   5.6748   65.69 -0.2687 -0.0598  0.2089   967.3246  0.101457 -436.698953 -436.691616 -436.690672 -436.731244  27.034 -1508.492103 -1516.331573 -1524.035501 -1412.363372
43005    gdb_43006               O=C1C2CC2CC2CC12       2.19386    1.972310    1.314080   3.5787   79.18 -0.2309 -0.0078  0.2231  1019.2822  0.162150 -385.898660 -385.891364 -385.890420 -385.930197  29.712 -1918.404827 -1930.714044 -1941.382952 -1788.939680
43006    gdb_43007               O=C1C2CC2CC2CN12       2.53067    1.976180    1.282460   3.7630   75.29 -0.2389  0.0017  0.2406   988.8982  0.150097 -401.943627 -401.936515 -401.935570 -401.975083  28.633 -1798.017853 -1809.553351 -1819.628635 -1674.879252
43007    gdb_43008               O=C1C2CC2CC2NC12       2.28993    1.974680    1.359140   3.4878   76.02 -0.2316 -0.0128  0.2188   983.4161  0.150790 -401.944390 -401.937325 -401.936381 -401.975669  28.743 -1798.496642 -1810.061633 -1820.137545 -1675.246972
43008    gdb_43009               O=C1C2CC2CC2OC12       2.33602    1.987710    1.379050   3.3958   72.24 -0.2430 -0.0261  0.2169   959.6032  0.137935 -421.827568 -421.820596 -421.819652 -421.858805  27.990 -1737.460724 -1748.195521 -1757.678437 -1620.922263
43009    gdb_43010               O=C1C2CC2CN2CC12       2.24761    2.020410    1.331800   3.3325   76.17 -0.2301 -0.0199  0.2103   989.1937  0.150033 -401.929339 -401.922137 -401.921193 -401.960806  28.959 -1789.052004 -1800.531026 -1810.606938 -1665.920306
43010    gdb_43011               O=C1C2CC2OC2CC12       2.31524    2.013400    1.337340   2.4442   72.18 -0.2406 -0.0165  0.2241   968.2611  0.137312 -421.809686 -421.802556 -421.801612 -421.841192  28.566 -1726.239608 -1736.875259 -1746.358175 -1609.869947
43011    gdb_43012               O=C1C2CN2CC2CN12       2.59743    2.013280    1.308330   2.8852   72.07 -0.2368 -0.0070  0.2298   957.4310  0.138278 -417.975686 -417.968740 -417.967796 -418.006961  27.670 -1669.530993 -1680.281477 -1689.764393 -1552.656186
43012    gdb_43013               O=C1C2CN2CC2NC12       2.34833    2.021180    1.378100   3.4749   73.08 -0.2329 -0.0253  0.2075   953.6899  0.138732 -417.974681 -417.967721 -417.966777 -418.005881  27.957 -1668.900346 -1679.642045 -1689.124961 -1551.978477
43013    gdb_43014               O=C1C2CN2CC2OC12       2.39793    2.032890    1.397520   2.6210   69.35 -0.2429 -0.0390  0.2039   930.3630  0.125871 -437.857233 -437.850374 -437.849430 -437.888385  27.188 -1607.471608 -1617.388132 -1626.278052 -1497.257182
43014    gdb_43015               O=C1C2NC2CC2CN12       2.48598    2.037270    1.282750   4.2820   72.00 -0.2348 -0.0038  0.2310   969.9685  0.138658 -417.981990 -417.974963 -417.974018 -418.013511  27.871 -1673.486809 -1684.186465 -1693.668754 -1556.766370
43015    gdb_43016               O=C1C2NC2CC2NC12       2.30917    2.002410    1.351030   3.3323   72.92 -0.2280 -0.0214  0.2066   967.8566  0.138948 -417.978768 -417.971743 -417.970799 -418.010119  28.079 -1671.464975 -1682.165886 -1691.648802 -1554.637860
43016    gdb_43017               O=C1C2NC2CC2OC12       2.35873    2.015630    1.373590   3.8275   69.12 -0.2391 -0.0337  0.2054   943.0626  0.126109 -437.862369 -437.855448 -437.854504 -437.893658  27.300 -1610.694494 -1620.572113 -1629.462033 -1500.566037
43017    gdb_43018               O=C1C2OC2CC2CN12       2.46993    2.080030    1.292900   4.4785   68.24 -0.2470 -0.0138  0.2332   949.4250  0.125831 -437.862819 -437.855833 -437.854888 -437.894469  27.148 -1610.976873 -1620.813704 -1629.702996 -1501.074947
43018    gdb_43019               O=C1C2OC2CC2OC12       2.40386    2.031320    1.392830   3.7672   65.31 -0.2504 -0.0464  0.2041   919.7565  0.113229 -457.744711 -457.737886 -457.736942 -457.775946  26.552 -1549.133978 -1558.183286 -1566.480210 -1445.709200
43019    gdb_43020               O=C1N2CC2CC2CN12       2.67334    2.044540    1.339250   4.5847   72.00 -0.2454  0.0200  0.2655   942.7085  0.138944 -417.994445 -417.987644 -417.986700 -418.025461  27.358 -1681.302434 -1692.143907 -1701.626823 -1564.265103
43020    gdb_43021             O=C1C2CC3(C2)OCC13       2.82654    1.815350    1.371290   1.4368   72.20 -0.2417 -0.0197  0.2220   943.6834  0.137738 -421.774537 -421.767961 -421.767017 -421.805311  27.194 -1704.183295 -1715.166585 -1724.649501 -1587.354297
43021    gdb_43022             O=C1C2CC3(CCC13)C2       2.71000    1.816790    1.354430   3.1108   79.91 -0.2272 -0.0080  0.2193   987.7925  0.161782 -385.861594 -385.854774 -385.853830 -385.892508  28.695 -1895.145578 -1907.753489 -1918.422397 -1765.289494
43022    gdb_43023             O=C1C2CC3(CCC13)O2       2.81485    1.875970    1.393920   3.1658   72.66 -0.2265 -0.0189  0.2076   939.8749  0.137279 -421.784912 -421.778210 -421.777266 -421.815796  27.566 -1710.693700 -1721.597924 -1731.080840 -1593.933728
43023    gdb_43024             O=C1C2CC3(CNC13)N2       2.75390    1.893870    1.391330   2.4288   72.89 -0.2271 -0.0256  0.2015   934.9457  0.138842 -417.932442 -417.925772 -417.924827 -417.963334  27.383 -1642.394993 -1653.318670 -1662.800959 -1525.279851
43024    gdb_43025             O=C1C2CC3(CNC13)O2       2.80435    1.924700    1.412400   3.2490   68.93 -0.2320 -0.0297  0.2022   913.2693  0.125889 -437.813629 -437.806989 -437.806045 -437.844535  26.862 -1580.109705 -1590.163654 -1599.053574 -1469.740912
43025    gdb_43026             O=C1C2CC3(COC13)C2       2.72105    1.891360    1.386260   4.0294   72.49 -0.2328 -0.0246  0.2083   939.3844  0.137598 -421.767859 -421.761226 -421.760281 -421.798712  27.166 -1699.992790 -1710.940312 -1720.422600 -1583.213365
43026    gdb_43027             O=C1C2CC3(COC13)N2       2.78565    1.921380    1.406840   3.1811   69.37 -0.2293 -0.0323  0.1970   913.1664  0.126308 -437.811015 -437.804503 -437.803559 -437.841803  26.394 -1578.469397 -1588.603667 -1597.493587 -1468.026558
43027    gdb_43028             O=C1C2CC3(COC13)O2       2.80254    1.954410    1.419410   4.2360   65.45 -0.2335 -0.0353  0.1981   895.9616  0.113050 -457.687406 -457.680905 -457.679961 -457.718215  25.992 -1513.174575 -1522.427195 -1530.724119 -1409.482478
43028    gdb_43029              N=C1N2CC3C2C13C#N       3.00252    1.669970    1.235270   5.0459   72.83 -0.2684 -0.0087  0.2597   968.2571  0.102308 -395.665473 -395.658619 -395.657675 -395.696814  26.434 -1463.283845 -1471.426401 -1479.130329 -1366.454813
43029    gdb_43030              O=C1C2CC3C2C13C#C       2.90236    1.651250    1.213660   3.5198   77.70 -0.2396 -0.0015  0.2381  1004.0759  0.111926 -383.425269 -383.417965 -383.417021 -383.456915  28.724 -1622.032954 -1630.782939 -1639.079863 -1519.378129
43030    gdb_43031              O=C1C2CC3C2C13C#N       2.89121    1.666650    1.220480   5.7598   71.76 -0.2642 -0.0220  0.2422   978.1370  0.101777 -399.529783 -399.522875 -399.521931 -399.561234  26.496 -1539.012258 -1547.121557 -1554.825485 -1442.612443
43031    gdb_43032              O=C1C2CC3N2C13C#C       2.95921    1.674160    1.221700   2.9550   74.30 -0.2495 -0.0223  0.2273   983.0739  0.100338 -399.468980 -399.461813 -399.460869 -399.500546  27.727 -1500.857828 -1508.804602 -1516.508530 -1404.530177
43032    gdb_43033              O=C1C2CC3N2C13C#N       2.94733    1.689350    1.227680   5.4988   68.40 -0.2762 -0.0437  0.2326   958.0058  0.090050 -415.570664 -415.563874 -415.562930 -415.602035  25.608 -1416.061282 -1423.355447 -1430.466379 -1325.988640
43033    gdb_43034              O=C1C2CN3C2C13C#C       2.93631    1.689490    1.233020   2.4486   74.10 -0.2435 -0.0187  0.2248   977.1027  0.100032 -399.456480 -399.449322 -399.448378 -399.488011  27.827 -1493.013966 -1500.966387 -1508.670315 -1396.664352
43034    gdb_43035              O=C1C2CN3C2C13C#N       2.92543    1.704550    1.239540   5.5789   68.18 -0.2666 -0.0398  0.2268   951.9290  0.089787 -415.558878 -415.552096 -415.551152 -415.590222  25.691 -1408.665461 -1415.964646 -1423.075578 -1318.575877
43035    gdb_43036              O=C1C2NC3C2C13C#C       2.93914    1.661680    1.221890   4.2467   74.02 -0.2308 -0.0059  0.2250   981.6913  0.100295 -399.451915 -399.444732 -399.443788 -399.483462  28.120 -1490.149387 -1498.086121 -1505.790049 -1393.809813
43036    gdb_43037              O=C1C2NC3C2C13C#N       2.92815    1.676940    1.228660   6.0601   68.15 -0.2531 -0.0269  0.2262   956.0456  0.090067 -415.555544 -415.548750 -415.547806 -415.586900  25.931 -1406.573346 -1413.865001 -1420.975933 -1316.491292
43037    gdb_43038              O=C1C2OC3C2C13C#C       2.96154    1.661210    1.221610   3.3686   70.31 -0.2342 -0.0171  0.2170   966.0653  0.087396 -419.331518 -419.324419 -419.323475 -419.363053  27.429 -1426.870125 -1433.971017 -1441.081949 -1337.260585
43038    gdb_43039              O=C1C2OC3C2C13C#N       2.95094    1.675830    1.227920   4.6933   64.52 -0.2603 -0.0392  0.2210   940.7216  0.077160 -435.434400 -435.427684 -435.426740 -435.465750  25.247 -1342.825334 -1349.277382 -1355.795318 -1259.477079
43039    gdb_43040              O=C1N2CC3C2C13C#C       3.04128    1.650160    1.231150   4.0530   73.70 -0.2465 -0.0095  0.2370   977.4248  0.100243 -399.460337 -399.453182 -399.452238 -399.491917  27.745 -1495.434268 -1503.388572 -1511.092500 -1399.115402
43040    gdb_43041              O=C1N2CC3C2C13C#N       3.03252    1.663740    1.237680   4.9455   67.96 -0.2726 -0.0301  0.2426   951.7467  0.090006 -415.563302 -415.556530 -415.555586 -415.594682  25.586 -1411.441561 -1418.747021 -1425.857953 -1321.374567
43041    gdb_43042              O=C1C2CC3C2C=CC13       2.53812    2.276260    1.660650   2.9239   75.45 -0.2183 -0.0179  0.2004   858.3456  0.139291 -384.695008 -384.688908 -384.687964 -384.725172  26.093 -1790.953984 -1802.236596 -1811.719512 -1673.998229
43042    gdb_43043              O=C1C2CN3C2C=CC13       2.62096    2.302470    1.694360   1.9699   71.60 -0.2111 -0.0280  0.1831   831.7667  0.127462 -400.723326 -400.717337 -400.716392 -400.753410  25.327 -1660.119613 -1670.582698 -1679.471990 -1549.491031
43043    gdb_43044              O=C1C2OC3C2C=CC13       2.58938    2.310630    1.680440   3.2079   67.83 -0.2229 -0.0311  0.1918   820.9186  0.114906 -420.607905 -420.601966 -420.601022 -420.638014  24.825 -1599.962835 -1609.568743 -1617.865667 -1496.087505
43044    gdb_43045               O=C1C2CC3C1CCN23       2.42252    2.233270    1.643330   2.2539   74.25 -0.2175 -0.0114  0.2061   885.0487  0.151479 -401.946727 -401.940320 -401.939375 -401.977320  26.720 -1799.963131 -1811.941023 -1822.016307 -1676.282989
43045    gdb_43046               O=C1C2CC3C2CCC13       2.36083    2.182050    1.607340   3.1158   77.68 -0.2272 -0.0025  0.2247   914.8886  0.163304 -385.912815 -385.906287 -385.905343 -385.943502  27.480 -1927.287217 -1940.078360 -1950.747268 -1797.288687
43046    gdb_43047               O=C1C2CC3C2COC13       2.46208    2.220150    1.628960   3.8473   70.81 -0.2236 -0.0135  0.2102   871.0418  0.139134 -421.826765 -421.820445 -421.819501 -421.857337  26.038 -1736.956835 -1748.100767 -1757.583683 -1620.001080
43047    gdb_43048               O=C1C2CC3C2OCC13       2.47137    2.214930    1.631300   3.0759   70.57 -0.2369 -0.0109  0.2260   869.6711  0.139138 -421.832721 -421.826454 -421.825509 -421.863216  26.007 -1740.694278 -1751.871469 -1761.353757 -1623.690205
43048    gdb_43049               O=C1C2CN3C2CCC13       2.43221    2.211660    1.639890   2.0936   73.88 -0.2154 -0.0112  0.2042   887.0591  0.151553 -401.943913 -401.937507 -401.936563 -401.974508  26.707 -1798.197321 -1810.175840 -1820.251752 -1674.518434
43049    gdb_43050               O=C1C2NC3C2COC13       2.46885    2.254240    1.642920   4.3927   66.96 -0.2240 -0.0212  0.2028   850.1016  0.127503 -437.855692 -437.849451 -437.848506 -437.886223  25.489 -1606.504616 -1616.808941 -1625.698234 -1495.900507
43050    gdb_43051               O=C1C2NC3C2OCC13       2.47728    2.247870    1.642250   3.2962   66.82 -0.2324 -0.0193  0.2131   849.3415  0.127534 -437.862667 -437.856478 -437.855534 -437.893134  25.417 -1610.881491 -1621.218447 -1630.108367 -1500.237222
43051    gdb_43052               O=C1C2OC3C2CCC13       2.39633    2.216630    1.626460   3.3792   69.83 -0.2280 -0.0194  0.2086   876.7635  0.138902 -421.825019 -421.818636 -421.817692 -421.855687  26.257 -1735.861204 -1746.965603 -1756.448519 -1618.965690
43052    gdb_43053               O=C1C2OC3C2COC13       2.50740    2.251130    1.648050   3.4279   63.18 -0.2267 -0.0315  0.1952   833.4414  0.114750 -457.736764 -457.730608 -457.729664 -457.767286  24.772 -1544.147164 -1553.616275 -1561.913199 -1440.274972
43053    gdb_43054               O=C1C2OC3C2OCC13       2.50874    2.248990    1.647720   2.6308   63.01 -0.2376 -0.0302  0.2074   832.8193  0.114706 -457.742912 -457.736796 -457.735852 -457.773383  24.751 -1548.005090 -1557.499301 -1565.796225 -1444.100894
43054    gdb_43055             N=C1C2OC3C4C3N1C24       3.44310    1.983200    1.746910   3.0120   68.35 -0.2182 -0.0033  0.2149   803.7596  0.115408 -416.726471 -416.720720 -416.719776 -416.756450  24.093 -1513.488957 -1523.212209 -1531.509133 -1409.171861
43055    gdb_43056           O=C1C2C3C4C(CN13)N24       3.40576    2.000110    1.763020   3.6820   67.39 -0.2387 -0.0197  0.2190   796.0395  0.115690 -416.750587 -416.744844 -416.743900 -416.780547  23.889 -1528.621964 -1538.350236 -1546.647160 -1424.292945
43056    gdb_43057             O=C1C2C3C4CN1C2C34       3.35253    1.968520    1.725550   4.0449   70.23 -0.2341 -0.0002  0.2339   820.4737  0.127710 -400.717522 -400.711718 -400.710774 -400.747503  24.574 -1656.477550 -1667.056725 -1675.946645 -1545.784335
43057    gdb_43058             O=C1C2CC3C4C1C2N34       3.39781    1.847620    1.604170   1.5077   70.05 -0.2326 -0.0226  0.2101   852.0104  0.127201 -400.712621 -400.706635 -400.705691 -400.742897  24.888 -1653.402129 -1663.867096 -1672.757016 -1542.894029
43058    gdb_43059             O=C1C2CC3C4C2C1N34       3.36506    1.858620    1.634000   3.5255   70.87 -0.2348 -0.0261  0.2088   847.8079  0.126930 -400.703978 -400.697958 -400.697014 -400.734254  25.064 -1647.978569 -1658.422201 -1667.312121 -1537.470469
43059    gdb_43060             O=C1C2CC3C4C3C1C24       3.31401    1.826810    1.597910   3.2688   74.02 -0.2232 -0.0103  0.2129   873.8436  0.138844 -384.669811 -384.663727 -384.662783 -384.700108  25.785 -1775.142640 -1786.435292 -1795.918208 -1658.270344
43060    gdb_43061             O=C1C2CC3C4C3N1C24       3.28506    1.956290    1.736230   4.0620   70.06 -0.2264 -0.0067  0.2197   823.4105  0.127497 -400.716483 -400.710616 -400.709672 -400.746552  24.663 -1655.825569 -1666.365210 -1675.255130 -1545.187574
43061    gdb_43062             O=C1C2CC3C4C3N2C14       3.38271    1.874780    1.639300   3.1942   70.47 -0.2341 -0.0244  0.2097   845.2424  0.127080 -400.704973 -400.699025 -400.698081 -400.735156  24.871 -1648.602940 -1659.091753 -1667.981673 -1538.036482
43062    gdb_43063             O=C1C2CN3C4C3C1C24       3.47822    1.818670    1.619710   2.7623   70.87 -0.2303 -0.0156  0.2147   849.7579  0.127032 -400.708560 -400.702613 -400.701669 -400.738755  24.900 -1650.853815 -1661.343255 -1670.233175 -1540.294887
43063    gdb_43064             O=C1C2OC3C4C3C1C24       3.47771    1.866020    1.633270   3.6803   66.76 -0.2201 -0.0241  0.1960   830.2477  0.114497 -420.581615 -420.575721 -420.574777 -420.611819  24.444 -1583.465623 -1593.099769 -1601.396693 -1479.649907
43064    gdb_43065             O=C1C2OC3C4C3N1C24       3.45752    1.991590    1.767800   3.9300   63.12 -0.2234 -0.0221  0.2014   782.5028  0.103058 -436.625232 -436.619564 -436.618619 -436.655197  23.317 -1462.231512 -1471.118294 -1478.821595 -1364.643195
43065    gdb_43066              N=C1C2OC3C=CN1C23       3.01204    2.087090    1.600260   2.9294   70.10 -0.2269 -0.0195  0.2073   837.0936  0.115061 -416.755611 -416.749469 -416.748525 -416.785995  25.059 -1531.774569 -1541.252465 -1549.549389 -1427.711614
43066    gdb_43067              O=C1C2C=CC3CN1C23       2.80283    2.096780    1.631520   3.7107   72.56 -0.2280 -0.0113  0.2168   850.8034  0.127397 -400.742312 -400.736120 -400.735176 -400.772730  25.366 -1672.033499 -1682.369199 -1691.259119 -1561.614505
43067    gdb_43068              O=C1C2CC3C=CC1C23       2.81532    1.943350    1.496870   2.8671   76.38 -0.2236 -0.0176  0.2059   905.8087  0.138363 -384.691562 -384.685075 -384.684130 -384.722344  26.661 -1788.791588 -1799.831354 -1809.313642 -1672.223634
43068    gdb_43069              O=C1C2CC3C=CC1N23       2.87849    1.987380    1.519790   2.3956   72.81 -0.2280 -0.0289  0.1991   880.4610  0.126674 -400.730930 -400.724563 -400.723618 -400.761630  25.768 -1664.891191 -1675.117078 -1684.006370 -1554.649155
43069    gdb_43070              O=C1C2CC3C=CN1C23       2.86122    2.090800    1.585720   3.6118   72.00 -0.2189 -0.0036  0.2153   857.2851  0.127153 -400.743656 -400.737405 -400.736461 -400.774136  25.605 -1672.876871 -1683.175548 -1692.065468 -1562.496782
43070    gdb_43071              O=C1C2CC3N=CN1C23       2.99335    2.066960    1.606170   2.9624   67.96 -0.2457 -0.0173  0.2283   833.5574  0.115783 -416.803266 -416.797187 -416.796243 -416.833658  24.461 -1561.678511 -1571.195940 -1579.492864 -1457.620576
43071    gdb_43072              O=C1C2CN3C=NC1C23       2.92147    2.044110    1.569220   3.1348   68.23 -0.2365 -0.0379  0.1985   845.6356  0.115249 -416.781274 -416.775066 -416.774122 -416.811875  24.718 -1547.878333 -1557.314813 -1565.611737 -1443.951547
43072    gdb_43073              O=C1C2NC3C=CN1C23       2.93539    2.105200    1.602900   4.1393   68.38 -0.2238 -0.0144  0.2094   835.0689  0.115368 -416.773051 -416.766877 -416.765933 -416.803455  25.198 -1542.718326 -1552.176142 -1560.473066 -1438.667921
43073    gdb_43074              O=C1C2OC3C=CC1C23       2.93210    1.978710    1.533260   3.3497   68.86 -0.2235 -0.0331  0.1905   861.2336  0.114258 -420.606460 -420.600175 -420.599231 -420.637153  25.202 -1599.056084 -1608.444874 -1616.741798 -1495.547220
43074    gdb_43075              O=C1C2OC3C=CN1C23       2.98066    2.131690    1.632870   3.4673   64.82 -0.2291 -0.0291  0.2000   812.1017  0.102929 -436.655625 -436.649613 -436.648669 -436.685942  24.144 -1481.303393 -1489.974312 -1497.678240 -1383.935959
43075    gdb_43076              O=C1C2CC3C=CC2C13       3.80898    1.602190    1.510630   3.0562   75.59 -0.2263 -0.0053  0.2210   906.3939  0.139273 -384.692928 -384.686770 -384.685826 -384.723185  26.217 -1789.648765 -1800.894982 -1810.377898 -1672.751369
43076    gdb_43077              O=C1C2OC3C=CC2C13       4.01481    1.633380    1.536700   3.0775   68.80 -0.2268 -0.0228  0.2040   865.5829  0.114624 -420.606430 -420.600406 -420.599461 -420.636631  25.114 -1599.037259 -1608.589829 -1616.886125 -1495.219660
43077    gdb_43078               O=C1C2CC3CC1CC23       2.55282    2.001660    1.690660   3.1093   77.44 -0.2296 -0.0087  0.2209   901.3202  0.163442 -385.922184 -385.915805 -385.914861 -385.952668  27.258 -1933.166349 -1946.050991 -1956.719899 -1803.040435
43078    gdb_43079               O=C1C2CC3CC1CN23       2.63168    2.033660    1.726980   2.3570   73.58 -0.2218 -0.0189  0.2030   873.0258  0.151835 -401.957647 -401.951408 -401.950464 -401.988024  26.390 -1806.815529 -1818.898842 -1828.974754 -1682.999846
43079    gdb_43080               O=C1C2CC3CC1OC23       2.62566    2.046310    1.724520   2.9233   69.87 -0.2312 -0.0208  0.2105   859.1978  0.139386 -421.843545 -421.837397 -421.836453 -421.873908  25.819 -1747.486436 -1758.738300 -1768.221216 -1630.399531
43080    gdb_43081               O=C1C2CC3OC1CC23       2.65463    2.047500    1.727880   3.2216   70.66 -0.2287 -0.0210  0.2077   857.7241  0.139067 -421.839407 -421.833210 -421.832266 -421.869791  25.990 -1744.889803 -1756.110919 -1765.593835 -1627.816077
43081    gdb_43082               O=C1C2CC3OC1OC23       2.73366    2.102350    1.767400   3.0842   62.98 -0.2378 -0.0291  0.2087   815.0029  0.115198 -457.765700 -457.759783 -457.758839 -457.795918  24.351 -1562.304765 -1571.923850 -1580.220774 -1458.241810
43082    gdb_43083               O=C1C2NC3CC1NC23       2.63802    2.050030    1.732560   4.3232   70.26 -0.2211 -0.0158  0.2053   855.0493  0.140502 -417.995516 -417.989368 -417.988424 -418.025819  26.057 -1681.974496 -1693.225732 -1702.708648 -1564.489751
43083    gdb_43084               O=C1C2NC3CC1OC23       2.67850    2.062870    1.739140   3.4246   66.44 -0.2230 -0.0257  0.1973   837.6939  0.127763 -437.876399 -437.870345 -437.869401 -437.906683  25.288 -1619.498445 -1629.920115 -1638.810035 -1508.739341
43084    gdb_43085               O=C1C2OC3CC1CC23       2.63566    2.035920    1.729060   3.7517   70.15 -0.2252 -0.0238  0.2014   858.6639  0.139430 -421.839832 -421.833684 -421.832739 -421.870181  25.767 -1745.156495 -1756.408359 -1765.890647 -1628.060805
43085    gdb_43086               O=C1C2OC3CC1NC23       2.67662    2.065220    1.757210   4.0934   66.66 -0.2280 -0.0257  0.2024   834.5041  0.127869 -437.879415 -437.873385 -437.872441 -437.909671  25.180 -1621.391012 -1631.827742 -1640.717662 -1510.614338
43086    gdb_43087               O=C1C2OC3CC1OC23       2.71854    2.077540    1.763430   2.8201   62.93 -0.2323 -0.0361  0.1962   817.3653  0.115103 -457.759772 -457.753833 -457.752889 -457.790015  24.407 -1558.584891 -1568.190172 -1576.487096 -1454.537624
43087    gdb_43088               O=C1C2CC3CC1C2O3       3.25651    1.706790    1.596310   1.9939   70.11 -0.2348 -0.0186  0.2162   887.1251  0.139491 -421.849365 -421.843210 -421.842266 -421.879762  25.807 -1751.138538 -1762.386009 -1771.868925 -1634.072969
43088    gdb_43089               O=C1C2CC3CC1N2C3       3.19256    1.721310    1.636120   3.3785   73.97 -0.2414 -0.0175  0.2239   897.5358  0.151674 -401.959211 -401.952963 -401.952019 -401.989623  26.428 -1807.796953 -1819.874619 -1829.950531 -1684.003233
43089    gdb_43090               O=C1C2CC3CC2C1C3       3.14793    1.670040    1.581620   3.2758   77.68 -0.2296 -0.0074  0.2222   930.2824  0.163482 -385.925438 -385.919042 -385.918098 -385.955981  27.265 -1935.208263 -1948.082238 -1958.751146 -1805.119372
43090    gdb_43091               O=C1C2CC3CC2C1O3       3.28326    1.708480    1.621180   3.6840   70.78 -0.2264 -0.0209  0.2055   885.7217  0.139166 -421.840850 -421.834632 -421.833687 -421.871304  25.965 -1745.795299 -1757.003237 -1766.485526 -1628.765498
43091    gdb_43092               O=C1C2CC3OC2C1O3       3.41293    1.744780    1.638290   2.2593   63.11 -0.2377 -0.0349  0.2028   842.8273  0.115204 -457.768339 -457.762386 -457.761441 -457.798649  24.367 -1563.960761 -1573.557256 -1581.853553 -1459.955537
43092    gdb_43093               O=C1C2OC3CC2C1O3       3.43188    1.751810    1.662490   3.8371   63.49 -0.2316 -0.0355  0.1961   841.0843  0.114950 -457.761689 -457.755669 -457.754724 -457.792068  24.555 -1559.787826 -1569.342278 -1577.638575 -1455.825900
43093    gdb_43094               O=C1C2CC3CC2CC13       3.02272    1.889390    1.636550   3.0437   77.15 -0.2273  0.0010  0.2282   894.1717  0.164085 -385.910135 -385.904036 -385.903092 -385.940287  26.748 -1925.605493 -1938.665838 -1949.334746 -1795.271246
43094    gdb_43095               O=C1C2CC3CC2OC13       3.14431    1.923710    1.666160   3.5216   70.06 -0.2268 -0.0073  0.2195   853.6654  0.139804 -421.832180 -421.826268 -421.825324 -421.862235  25.439 -1740.354796 -1751.754752 -1761.237668 -1623.074619
43095    gdb_43096               O=C1C2CC3OC2CC13       3.12942    1.923150    1.655140   1.5272   69.99 -0.2372 -0.0091  0.2281   852.1368  0.139684 -421.836153 -421.830231 -421.829287 -421.866211  25.493 -1742.847889 -1754.241570 -1763.724486 -1625.569595
43096    gdb_43097               O=C1C2CC3OC2OC13       3.25993    1.958740    1.681980   2.3384   62.74 -0.2409 -0.0187  0.2222   812.9926  0.115604 -457.759461 -457.753768 -457.752824 -457.789407  23.987 -1558.389736 -1568.149384 -1576.446308 -1454.156099
43097    gdb_43098               O=C1C2CN3CC2CC13       3.11735    1.926960    1.680190   2.8789   73.48 -0.2291 -0.0097  0.2194   863.6456  0.152390 -401.935770 -401.929807 -401.928863 -401.965820  25.914 -1793.087515 -1805.344021 -1815.419933 -1669.066636
43098    gdb_43099               O=C1C2NC3CC2NC13       3.17195    1.929490    1.671300   3.3318   70.75 -0.2110  0.0000  0.2110   848.4396  0.141248 -417.990829 -417.984963 -417.984019 -418.020813  25.433 -1679.033361 -1690.461555 -1699.944471 -1561.348441
43099    gdb_43100               O=C1C2NC3CC2OC13       3.22766    1.942530    1.682340   4.2380   66.92 -0.2195 -0.0047  0.2148   831.7479  0.128219 -437.871177 -437.865380 -437.864436 -437.901129  24.856 -1616.221593 -1626.804532 -1635.694452 -1505.254156
43100    gdb_43101               O=C1C2OC3CC2OC13       3.27724    1.958560    1.694960   3.2197   63.20 -0.2280 -0.0172  0.2107   813.7492  0.115473 -457.752346 -457.746630 -457.745686 -457.782299  24.094 -1553.925010 -1563.670224 -1571.967148 -1449.695765
43101    gdb_43102               N=C1C2OC3CCN1C23       2.74039    2.049400    1.555250   3.4980   72.57 -0.2370  0.0035  0.2405   888.5073  0.139272 -417.974871 -417.968329 -417.967385 -418.005843  26.364 -1669.019573 -1680.023571 -1689.506487 -1551.954631
43102    gdb_43103               N=C1C2OCC3CN1C23       2.60249    2.103760    1.586020   3.4146   71.77 -0.2377 -0.0056  0.2321   882.4682  0.139191 -417.964181 -417.957598 -417.956654 -417.995281  26.322 -1662.311502 -1673.289772 -1682.772688 -1545.326881
43103    gdb_43104               O=C1C2CC3CCC1C23       2.74873    1.808580    1.404550   3.0896   77.65 -0.2311 -0.0156  0.2155   972.3511  0.161969 -385.899283 -385.892217 -385.891272 -385.931166  28.322 -1918.795765 -1931.249309 -1941.917589 -1789.547736
43104    gdb_43105               O=C1C2CC3CCC1N23       2.81420    1.845370    1.425000   2.6640   73.90 -0.2328 -0.0272  0.2056   946.3211  0.150390 -401.937871 -401.930934 -401.929990 -401.969636  27.417 -1794.405911 -1806.051223 -1816.127135 -1671.461210
43105    gdb_43106               O=C1C2CC3CCN1C23       2.59475    2.064360    1.541700   3.7826   74.31 -0.2369  0.0103  0.2472   909.4377  0.151500 -401.961055 -401.954394 -401.953450 -401.992187  26.858 -1808.954080 -1820.772584 -1830.848496 -1685.612166
43106    gdb_43107               O=C1C2CC3COC1C23       2.86268    1.858220    1.439720   4.0089   71.05 -0.2240 -0.0279  0.1961   923.7695  0.137855 -421.815272 -421.808428 -421.807484 -421.846892  26.806 -1729.744874 -1740.559991 -1750.042907 -1613.446748
43107    gdb_43108               O=C1C2CC3OCC1C23       2.69743    1.930780    1.479320   2.7474   71.03 -0.2397 -0.0265  0.2132   913.4329  0.137746 -421.821118 -421.814273 -421.813329 -421.852929  26.798 -1733.413291 -1744.227781 -1753.710697 -1617.235020
43108    gdb_43109               O=C1C2CCC3CN1C23       2.49041    2.096260    1.593800   3.8244   73.70 -0.2348 -0.0055  0.2292   902.2432  0.151162 -401.950856 -401.944147 -401.943203 -401.982059  26.967 -1802.554115 -1814.342500 -1824.418412 -1679.256755
43109    gdb_43110               O=C1C2CCC3OC1C23       2.82617    1.868470    1.460890   3.6139   70.91 -0.2322 -0.0313  0.2009   920.8744  0.138010 -421.819727 -421.812917 -421.811973 -421.851349  26.717 -1732.540426 -1743.376879 -1752.859795 -1616.243556
43110    gdb_43111               O=C1C2COC3CN1C23       2.64165    2.127680    1.638530   3.4960   67.41 -0.2437 -0.0133  0.2303   852.5238  0.126832 -437.870718 -437.864276 -437.863332 -437.901607  25.506 -1615.933566 -1626.111762 -1635.001682 -1505.554106
43111    gdb_43112               O=C1C2OC3CCN1C23       2.71954    2.095800    1.587370   3.9427   67.55 -0.2427 -0.0095  0.2333   862.5272  0.127343 -437.876972 -437.870599 -437.869655 -437.907786  25.352 -1619.858008 -1630.079502 -1638.969422 -1509.431484
43112    gdb_43113               O=C1C2OC3COC1C23       2.86192    1.944190    1.499580   3.9383   64.06 -0.2290 -0.0457  0.1834   873.3330  0.113700 -457.732601 -457.725987 -457.725043 -457.764036  25.302 -1541.534844 -1550.716556 -1559.013480 -1438.235568
43113    gdb_43114               O=C1C2OCC3CN1C23       2.56656    2.159610    1.631460   3.9188   66.73 -0.2375 -0.0219  0.2156   854.8798  0.127059 -437.863469 -437.857011 -437.856067 -437.894463  25.437 -1611.384754 -1621.552909 -1630.442830 -1501.071181
43114    gdb_43115               O=C1C2CC3CCC2C13       3.57191    1.514450    1.451390   3.2266   77.88 -0.2297  0.0016  0.2314   970.4990  0.163413 -385.910870 -385.904349 -385.903405 -385.941535  27.498 -1926.066712 -1938.862248 -1949.531156 -1796.054377
43115    gdb_43116               O=C1C2CC3CCN2C13       3.65830    1.561800    1.489290   3.5399   74.40 -0.2405 -0.0087  0.2318   937.8752  0.151409 -401.941498 -401.935107 -401.934162 -401.972050  26.760 -1796.681886 -1808.669818 -1818.745103 -1672.976017
43116    gdb_43117               O=C1C2CC3COC2C13       3.73068    1.544810    1.486490   2.4068   70.65 -0.2330 -0.0119  0.2211   920.2282  0.139252 -421.829244 -421.822982 -421.822038 -421.859729  25.997 -1738.512429 -1749.692757 -1759.175673 -1621.502081
43117    gdb_43118               O=C1C2CC3OCC2C13       3.74854    1.535360    1.474610   2.0996   70.78 -0.2397 -0.0075  0.2322   922.5623  0.139281 -421.830499 -421.824232 -421.823288 -421.860998  26.005 -1739.299953 -1750.477144 -1759.960060 -1622.298390
43118    gdb_43119               O=C1C2CN3CCC2C13       3.67634    1.559400    1.490120   3.4969   74.48 -0.2357 -0.0099  0.2258   936.6336  0.151579 -401.937041 -401.930678 -401.929734 -401.967558  26.724 -1793.885079 -1805.890581 -1815.966493 -1670.157247
43119    gdb_43120               O=C1C2NC3COC2C13       3.84067    1.562540    1.499000   2.8742   67.29 -0.2202 -0.0194  0.2008   897.6531  0.127582 -437.862317 -437.856119 -437.855175 -437.892767  25.486 -1610.661863 -1620.993171 -1629.883091 -1500.006926
43120    gdb_43121               O=C1C2OC3CCC2C13       3.76728    1.543390    1.473320   3.2947   71.08 -0.2239 -0.0154  0.2085   929.1193  0.138785 -421.825773 -421.819369 -421.818425 -421.856424  26.352 -1736.334346 -1747.425567 -1756.908483 -1619.428164
43121    gdb_43122               O=C1C2OC3COC2C13       3.92340    1.578250    1.503130   2.2252   63.91 -0.2278 -0.0311  0.1967   880.5815  0.114578 -457.740010 -457.733888 -457.732944 -457.770444  24.835 -1546.184059 -1555.674505 -1563.971429 -1442.256645
43122    gdb_43123               O=C1C2OC3OCC2C13       3.97094    1.562470    1.501780   2.6167   63.79 -0.2405 -0.0244  0.2162   881.2906  0.115006 -457.751314 -457.745246 -457.744302 -457.781725  24.623 -1553.277420 -1562.801752 -1571.098676 -1449.335574
43123    gdb_43124               O=C1C2CC=CC1C=C2       2.22698    1.947200    1.858090   2.8339   76.80 -0.2258 -0.0064  0.2194   892.2702  0.138592 -384.719922 -384.713167 -384.712223 -384.750758  27.651 -1806.587743 -1817.459337 -1826.942253 -1690.053674
43124    gdb_43125               O=C1C2NC=NC1C=C2       2.38565    1.992930    1.917110   4.2079   69.45 -0.2171 -0.0158  0.2013   836.1841  0.115843 -416.820323 -416.813787 -416.812842 -416.850958  26.282 -1572.381932 -1581.612589 -1589.908886 -1468.476482
43125    gdb_43126               O=C1C2OC=NC1C=C2       2.40875    2.019610    1.930830   2.9183   65.25 -0.2331 -0.0343  0.1988   817.4413  0.103449 -436.695362 -436.689046 -436.688102 -436.725914  24.971 -1506.238718 -1514.718875 -1522.422803 -1409.018749
43126    gdb_43127              O=C1C2CCC(C2)C1=O       2.41439    1.876550    1.420450   4.6941   71.49 -0.2269 -0.0808  0.1461   956.5976  0.138239 -421.872065 -421.864934 -421.863990 -421.903706  27.973 -1765.382992 -1776.018015 -1785.500931 -1649.098045
43127    gdb_43128              O=C1C2CCC(N2)C1=O       2.47477    1.882320    1.414630   3.7496   69.09 -0.2174 -0.0833  0.1340   938.3733  0.126955 -437.912329 -437.905332 -437.904387 -437.943885  27.216 -1642.044843 -1651.874772 -1660.764064 -1532.083931
43128    gdb_43129              O=C1C2CCC(O2)C1=O       2.49641    1.899470    1.425450   4.0985   64.58 -0.2289 -0.0908  0.1381   921.3737  0.113943 -457.789817 -457.782872 -457.781928 -457.821392  26.612 -1577.438399 -1586.412405 -1594.709329 -1474.226974
43129    gdb_43130              O=C1C2COC(C2)C1=O       2.49138    1.918170    1.448300   4.3614   64.81 -0.2329 -0.0911  0.1417   911.0500  0.113902 -457.784653 -457.777734 -457.776789 -457.816118  26.581 -1574.197943 -1583.188264 -1591.484561 -1470.917492
43130    gdb_43131              O=C1C2COC(O2)C1=O       2.58086    1.948670    1.454640   3.4302   57.81 -0.2386 -0.1004  0.1382   874.9776  0.089868 -493.707261 -493.700580 -493.699636 -493.738610  25.030 -1389.300533 -1396.662469 -1403.773401 -1299.062229
43131    gdb_43132               O=C1C2CCC11CCC21       2.46762    1.908280    1.601100   2.8531   78.92 -0.2286 -0.0028  0.2258   944.6527  0.161600 -385.860286 -385.853239 -385.852295 -385.891388  29.053 -1894.324797 -1906.790263 -1917.459171 -1764.586683
43132    gdb_43133               O=C1C2CCC11CCN21       2.50742    1.985310    1.631960   1.9079   76.02 -0.2333 -0.0018  0.2316   914.2954  0.149850 -401.901734 -401.894816 -401.893872 -401.932732  28.306 -1771.729618 -1783.386853 -1793.462765 -1648.303618
43133    gdb_43134               O=C1C2CCC11COC21       2.51555    1.963070    1.632910   3.5308   71.52 -0.2374 -0.0082  0.2292   898.6173  0.137740 -421.772817 -421.766055 -421.765111 -421.803725  27.358 -1703.103979 -1713.970552 -1723.453469 -1586.359067
43134    gdb_43135               O=C1C2CCC11OCC21       2.47599    1.985200    1.623200   3.6325   71.33 -0.2214 -0.0110  0.2104   900.5804  0.137649 -421.768188 -421.761415 -421.760471 -421.799114  27.497 -1700.199240 -1711.058911 -1720.541827 -1583.465623
43135    gdb_43136               O=C1C2CNC11COC21       2.54709    2.006590    1.654940   3.9107   68.00 -0.2276 -0.0137  0.2139   872.5457  0.126024 -437.797886 -437.791211 -437.790267 -437.828706  26.869 -1570.230831 -1580.262817 -1589.152737 -1459.808072
43136    gdb_43137               O=C1C2COC11CCC21       2.49444    1.989530    1.630240   2.8157   71.93 -0.2203 -0.0163  0.2040   899.4220  0.137046 -421.765005 -421.758167 -421.757223 -421.795949  27.831 -1698.201879 -1709.020762 -1718.503678 -1581.479557
43137    gdb_43138               O=C1C2COC11CNC21       2.52627    2.020830    1.653790   3.6481   68.51 -0.2185 -0.0120  0.2066   874.0783  0.125638 -437.796536 -437.789847 -437.788903 -437.827313  27.147 -1569.383694 -1579.406895 -1588.296815 -1458.933952
43138    gdb_43139               O=C1C2COC11COC21       2.54836    2.040060    1.663060   2.8218   64.65 -0.2307 -0.0223  0.2084   854.6411  0.113009 -457.671795 -457.665219 -457.664275 -457.702568  26.207 -1503.378532 -1512.584089 -1520.881013 -1399.663845
43139    gdb_43140               O=C1C2OCC11CCC21       2.52983    1.950760    1.608920   2.7841   71.97 -0.2301 -0.0226  0.2076   902.6187  0.137231 -421.766911 -421.760051 -421.759106 -421.797935  27.735 -1699.397911 -1710.202988 -1719.685277 -1582.725790
43140    gdb_43141               O=C1C2OCC11COC21       2.57751    2.012030    1.640300   2.7697   64.72 -0.2412 -0.0311  0.2101   857.1390  0.113318 -457.676821 -457.670231 -457.669287 -457.707662  26.056 -1506.532392 -1515.729164 -1524.026088 -1402.860375
43141    gdb_43142               O=C1C2OCC11OCC21       2.53645    2.029700    1.629150   2.7379   64.59 -0.2293 -0.0332  0.1961   859.9835  0.113198 -457.671295 -457.664697 -457.663753 -457.702160  26.207 -1503.064778 -1512.256529 -1520.553453 -1399.407821
43142    gdb_43143               O=C1C2CCC1C1CC21       2.33840    2.028820    1.653630   2.9492   77.17 -0.2297 -0.0089  0.2208   925.0018  0.162828 -385.908176 -385.901378 -385.900433 -385.939059  28.396 -1924.376203 -1936.997919 -1947.666199 -1794.500665
43143    gdb_43144               O=C1C2CCC1C1NC21       2.37888    2.043540    1.679380   4.3291   73.79 -0.2282 -0.0028  0.2254   900.4068  0.151334 -401.948525 -401.941874 -401.940929 -401.979273  27.650 -1801.091392 -1812.916172 -1822.991456 -1677.508515
43144    gdb_43145               O=C1C2CCC1C1OC21       2.37213    2.073110    1.693000   4.0423   69.65 -0.2384 -0.0117  0.2267   881.2255  0.138582 -421.831579 -421.825013 -421.824068 -421.862324  26.875 -1739.977663 -1750.967228 -1760.449517 -1623.130467
43145    gdb_43146               O=C1C2CCC1N1CC21       2.36924    2.088760    1.685770   1.9822   73.97 -0.2200 -0.0197  0.2003   896.5698  0.150891 -401.943667 -401.936983 -401.936039 -401.974476  27.611 -1798.042953 -1809.847025 -1819.922937 -1674.498354
43146    gdb_43147               O=C1C2COC1C1CC21       2.39437    2.106020    1.678920   2.7768   70.22 -0.2307 -0.0238  0.2069   879.4372  0.138584 -421.820584 -421.814020 -421.813076 -421.851294  26.960 -1733.078202 -1744.069022 -1753.551938 -1616.209043
43147    gdb_43148               O=C1C2COC1C1NC21       2.43298    2.126660    1.706680   3.9943   66.84 -0.2294 -0.0177  0.2117   854.8537  0.126954 -437.860035 -437.853598 -437.852654 -437.890630  26.278 -1609.229888 -1619.411221 -1628.301141 -1498.665940
43148    gdb_43149               O=C1C2COC1C1OC21       2.42815    2.157650    1.721510   3.2329   62.80 -0.2390 -0.0271  0.2119   835.7813  0.114197 -457.741800 -457.735448 -457.734504 -457.772388  25.499 -1547.307300 -1556.653419 -1564.950343 -1443.476523
43149    gdb_43150               O=C1C2OCC1N1CC21       2.42448    2.168160    1.710980   1.4401   67.03 -0.2279 -0.0345  0.1934   851.8973  0.126682 -437.854241 -437.847802 -437.846858 -437.884869  26.155 -1605.594101 -1615.774179 -1624.664099 -1495.050860
43150    gdb_43151               O=C1C2CCC1C21CC1       2.52616    1.727620    1.353390   2.9660   79.60 -0.2303 -0.0018  0.2285  1018.5663  0.160832 -385.878141 -385.870684 -385.869740 -385.909850  30.051 -1905.528970 -1917.737157 -1928.406066 -1776.171755
43151    gdb_43152               O=C1C2CCC1C21CN1       2.61353    1.711430    1.362530   2.3573   75.72 -0.2322 -0.0112  0.2210   994.5840  0.149726 -401.918651 -401.911370 -401.910426 -401.950233  29.101 -1782.345188 -1793.774637 -1803.850549 -1659.285653
43152    gdb_43153               O=C1C2CCC1C21CO1       2.69416    1.694580    1.368860   1.2711   71.78 -0.2364 -0.0184  0.2180   975.8030  0.137040 -421.800959 -421.793788 -421.792844 -421.832481  28.349 -1720.763337 -1731.373260 -1740.856176 -1604.403716
43153    gdb_43154               O=C1C2COC1C21CC1       2.58196    1.769930    1.362670   2.9495   73.07 -0.2241 -0.0187  0.2054   977.9748  0.136492 -421.787389 -421.780127 -421.779183 -421.819010  28.657 -1712.248040 -1722.800859 -1732.283775 -1595.950542
43154    gdb_43155               O=C1C2COC1C21CN1       2.66060    1.754590    1.369480   2.9667   69.26 -0.2254 -0.0295  0.1960   955.9175  0.125237 -437.825244 -437.818143 -437.817199 -437.856750  27.753 -1587.398222 -1597.162890 -1606.052810 -1477.405935
43155    gdb_43156               O=C1C2COC1C21CO1       2.74406    1.734700    1.375180   1.8947   65.18 -0.2299 -0.0384  0.1915   937.9502  0.112545 -457.706415 -457.699423 -457.698479 -457.737864  27.011 -1525.102894 -1534.047407 -1542.344331 -1421.812402
43156    gdb_43157                C#CC1C2CCC1C2=O       3.53105    1.310200    1.213410   2.4725   77.98 -0.2375 -0.0099  0.2276  1056.6670  0.136650 -384.660806 -384.653212 -384.652268 -384.692717  29.973 -1769.491921 -1779.837035 -1789.319951 -1653.632425
43157    gdb_43158                N#CC1C2CCC1C2=O       3.54952    1.319910    1.224650   1.3988   72.56 -0.2564 -0.0268  0.2296  1027.5694  0.126379 -400.767410 -400.760172 -400.759228 -400.799167  27.879 -1687.782719 -1697.462046 -1706.351966 -1578.203960
43158    gdb_43159                O=C1C2CNC1C2C#N       2.80905    1.525280    1.251800   5.3769   70.23 -0.2458 -0.0350  0.2108  1002.6825  0.114497 -416.797124 -416.789920 -416.788976 -416.828916  27.498 -1557.824350 -1566.635832 -1574.932756 -1454.644928
43159    gdb_43160                O=C1C2COC1C2C#C       2.84843    1.535570    1.254640   2.4310   71.56 -0.2339 -0.0278  0.2061  1005.0296  0.111927 -420.569039 -420.561582 -420.560638 -420.600981  28.738 -1575.574070 -1584.227419 -1592.524343 -1472.848964
43160    gdb_43161                O=C1C2COC1C2C#N       2.83196    1.541600    1.256290   4.2779   66.38 -0.2535 -0.0469  0.2066   982.8814  0.101586 -436.673503 -436.666405 -436.665461 -436.705269  26.695 -1492.521999 -1500.511443 -1508.215371 -1396.063825
43161    gdb_43162                O=C1C2CC=CC1CO2       2.17023    1.940930    1.813110   2.1976   72.53 -0.2320 -0.0212  0.2108   900.5794  0.138291 -421.851593 -421.844656 -421.843712 -421.882807  27.592 -1752.536628 -1763.293387 -1772.776303 -1635.983734
43162    gdb_43163                O=C1C2CCC1C=CC2       2.10344    1.880330    1.754770   2.8972   79.01 -0.2240 -0.0064  0.2176   951.0400  0.162750 -385.933958 -385.926791 -385.925847 -385.965400  28.965 -1940.554640 -1952.944805 -1963.613713 -1811.029880
43163    gdb_43164                O=C1C2CCC1N=CN2       2.22094    1.915890    1.822880   4.1856   72.00 -0.2149 -0.0203  0.1946   895.3298  0.139551 -418.036621 -418.029502 -418.028558 -418.068149  27.949 -1707.768254 -1718.410179 -1727.893095 -1591.052207
43164    gdb_43165                O=C1C2CCC1N=CO2       2.25138    1.940990    1.837380   2.8939   67.85 -0.2317 -0.0349  0.1968   874.7252  0.127266 -437.913862 -437.907042 -437.906098 -437.945197  26.514 -1643.006815 -1652.947812 -1661.837732 -1532.907223
43165    gdb_43166                O=C1C2CNC1C=CC2       2.12686    1.930950    1.782750   3.5562   75.57 -0.2230 -0.0130  0.2100   922.4193  0.151202 -401.969536 -401.962422 -401.961478 -402.000983  28.431 -1814.275984 -1825.810227 -1835.886139 -1691.131735
43166    gdb_43167                O=C1C2COC1C=CC2       2.16063    1.944490    1.790350   2.7890   71.93 -0.2296 -0.0221  0.2075   903.5569  0.138451 -421.848598 -421.841638 -421.840694 -421.879925  27.533 -1750.657239 -1761.399565 -1770.882481 -1634.175253
43167    gdb_43168                O=C1C2OCC1N=CO2       2.32937    2.014370    1.893440   1.6002   60.91 -0.2435 -0.0460  0.1975   825.3176  0.103283 -473.836499 -473.830030 -473.829086 -473.867419  24.879 -1458.127603 -1466.511123 -1474.215051 -1360.882533
43168    gdb_43169                 O=C1C2CCC1CCC2       2.07577    1.757030    1.703800   2.9663   80.37 -0.2262 -0.0052  0.2210  1000.3511  0.186814 -387.142626 -387.135212 -387.134268 -387.174190  30.378 -2071.153068 -2085.165344 -2097.020244 -1928.333902
43169    gdb_43170                 O=C1C2CCC1COC2       2.19403    1.805840    1.726570   1.9484   73.94 -0.2342 -0.0132  0.2210   947.4017  0.162713 -423.060467 -423.053279 -423.052335 -423.091960  28.776 -1883.264323 -1895.640683 -1906.309591 -1753.515542
43170    gdb_43171                 O=C1C2CCC1OCC2       2.17236    1.789240    1.743240   3.3180   73.72 -0.2230 -0.0174  0.2056   951.5924  0.162602 -423.055586 -423.048404 -423.047460 -423.086965  29.003 -1880.201452 -1892.581577 -1903.250485 -1750.381135
43171    gdb_43172                 O=C1C2CCC1OCO2       2.27104    1.830560    1.788860   3.4118   66.61 -0.2284 -0.0305  0.1979   902.2713  0.138539 -458.973810 -458.966890 -458.965946 -459.004986  27.534 -1692.553043 -1703.319842 -1712.802758 -1575.720280
43172    gdb_43173                 O=C1C2CCNC1CN2       2.20458    1.781520    1.739510   2.7735   73.96 -0.2079 -0.0106  0.1973   948.4965  0.163870 -419.213965 -419.206707 -419.205763 -419.245410  29.397 -1818.710590 -1831.042397 -1841.711305 -1688.571498
43173    gdb_43174                 O=C1C2CCOC1CN2       2.22326    1.811290    1.762550   2.5035   70.50 -0.2157 -0.0203  0.1954   925.8236  0.151128 -439.092391 -439.085259 -439.084315 -439.123773  28.526 -1754.692749 -1766.215069 -1776.290981 -1631.251689
43174    gdb_43175                 O=C1C2CNC1COC2       2.22574    1.850390    1.756870   2.3530   70.53 -0.2287 -0.0189  0.2098   918.4176  0.151195 -439.096614 -439.089503 -439.088559 -439.128020  28.248 -1757.342720 -1768.878218 -1778.954130 -1633.916719
43175    gdb_43176                 O=C1C2COC1CCC2       2.15259    1.810990    1.750130   2.4466   73.76 -0.2324 -0.0195  0.2129   949.3797  0.162261 -423.060967 -423.053710 -423.052766 -423.092470  29.071 -1883.578078 -1895.911139 -1906.580047 -1753.835572
43176    gdb_43177                 O=C1C2CCOC1CO2       2.24458    1.847660    1.789750   2.1562   67.21 -0.2320 -0.0305  0.2016   902.2903  0.138126 -458.972019 -458.965018 -458.964074 -459.003296  27.659 -1691.429174 -1702.145145 -1711.628061 -1574.659789
43177    gdb_43178                 O=C1C2COC1COC2       2.26163    1.863880    1.765970   1.5027   67.34 -0.2375 -0.0268  0.2107   899.8255  0.138364 -458.975061 -458.968111 -458.967167 -459.006331  27.354 -1693.338057 -1704.086031 -1713.568947 -1576.564279
43178    gdb_43179                 O=C1C2COC1OCC2       2.26002    1.843590    1.794940   3.2686   66.81 -0.2340 -0.0268  0.2071   901.1296  0.138635 -458.982055 -458.975124 -458.974180 -459.013269  27.408 -1697.726855 -1708.486751 -1717.969667 -1580.917937
43179    gdb_43180               N=C1C2OCC22CCN12       2.33249    2.169050    1.302150   4.1110   73.92 -0.2370 -0.0076  0.2295   970.0033  0.137432 -417.935159 -417.928026 -417.927082 -417.966742  27.920 -1644.099935 -1654.733075 -1664.215991 -1527.418402
43180    gdb_43181               O=C1C2CCC22CCC12       2.17572    2.102580    1.252240   3.1117   79.77 -0.2320 -0.0153  0.2167  1030.1604  0.160438 -385.869201 -385.861689 -385.860745 -385.901244  29.772 -1899.919039 -1912.092714 -1922.761622 -1770.771412
43181    gdb_43182               O=C1C2CCC22CCN12       2.35891    2.084110    1.296290   3.7415   75.97 -0.2361 -0.0001  0.2359   992.3668  0.149240 -401.924104 -401.916812 -401.915868 -401.955826  28.709 -1785.766995 -1797.189541 -1807.265453 -1662.795311
43182    gdb_43183               O=C1C2CCC22COC12       2.23696    2.135490    1.270160   4.0875   72.68 -0.2329 -0.0340  0.1989   985.4072  0.136553 -421.781733 -421.774491 -421.773546 -421.813551  28.089 -1708.698849 -1719.264218 -1728.746507 -1592.524971
43183    gdb_43184               O=C1C2CCC22OCC12       2.30086    2.090900    1.274100   2.1203   72.60 -0.2412 -0.0262  0.2149   982.1509  0.136534 -421.790949 -421.783756 -421.782812 -421.822679  28.154 -1714.481972 -1725.078089 -1734.561005 -1598.252873
43184    gdb_43185               O=C1C2CNC22COC12       2.28074    2.157290    1.281940   3.3618   69.37 -0.2351 -0.0389  0.1962   958.5939  0.125342 -437.822556 -437.815506 -437.814561 -437.854150  27.320 -1585.711478 -1595.508148 -1604.397441 -1475.774411
43185    gdb_43186               O=C1C2COC22CNC12       2.32098    2.127700    1.283120   2.2693   68.87 -0.2278 -0.0317  0.1961   958.5057  0.125092 -437.822219 -437.815131 -437.814186 -437.853806  27.564 -1585.500007 -1595.272833 -1604.162125 -1475.558548
43186    gdb_43187               O=C1C2COC22COC12       2.33073    2.146560    1.290670   2.6593   65.51 -0.2437 -0.0472  0.1965   939.3124  0.112616 -457.699403 -457.692476 -457.691532 -457.730939  26.482 -1520.702801 -1529.688102 -1537.985026 -1417.466902
43187    gdb_43188               O=C1C2OCC22CCN12       2.36920    2.137710    1.300900   4.5243   68.82 -0.2399 -0.0224  0.2175   953.8293  0.125275 -437.835039 -437.828001 -437.827057 -437.866594  27.048 -1593.544673 -1603.348873 -1612.238793 -1483.583133
43188    gdb_43189               O=C1C2OCC22COC12       2.24427    2.224600    1.291970   4.0510   65.68 -0.2395 -0.0526  0.1869   939.6277  0.112716 -457.692478 -457.685505 -457.684561 -457.724104  26.380 -1516.357301 -1525.313737 -1533.610661 -1413.177878
43189    gdb_43190               N=C1N2CCC2C11CO1       2.68574    1.701130    1.237300   3.8325   74.48 -0.2379 -0.0122  0.2256  1022.2196  0.136670 -417.941170 -417.933653 -417.932709 -417.973391  28.784 -1647.871892 -1658.264069 -1667.746985 -1531.590709
43190    gdb_43191               O=C1C2CCC2C11CC1       2.54275    1.684580    1.225770   2.9611   80.54 -0.2326 -0.0172  0.2154  1067.0643  0.159796 -385.872659 -385.864752 -385.863808 -385.905333  30.613 -1902.088966 -1914.014774 -1924.683682 -1773.337296
43191    gdb_43192               O=C1C2CCC2C11CN1       2.56230    1.704320    1.228150   2.1984   77.05 -0.2417 -0.0313  0.2104  1043.7317  0.148628 -401.911988 -401.904249 -401.903304 -401.944509  29.661 -1778.164096 -1789.306145 -1799.381430 -1655.693792
43192    gdb_43193               O=C1C2CCC2C11CO1       2.52543    1.718450    1.221340   3.5509   72.85 -0.2415 -0.0416  0.2000  1032.1162  0.135566 -421.787854 -421.780178 -421.779234 -421.820420  29.072 -1712.539832 -1722.832862 -1732.315778 -1596.835330
43193    gdb_43194               O=C1C2CCN2C11CC1       2.57906    1.743380    1.249630   2.1397   77.16 -0.2283 -0.0269  0.2014  1034.9701  0.147938 -401.906284 -401.898545 -401.897601 -401.938725  29.825 -1774.584784 -1785.726834 -1795.802746 -1652.064280
43194    gdb_43195               O=C1C2COC2C11CC1       2.58099    1.731210    1.243370   1.8500   73.73 -0.2433 -0.0283  0.2150  1020.4067  0.135938 -421.792373 -421.784745 -421.783801 -421.824805  28.900 -1715.375545 -1725.698696 -1735.181612 -1599.586957
43195    gdb_43196               O=C1C2COC2C11CN1       2.60904    1.748770    1.245780   0.7879   70.23 -0.2498 -0.0432  0.2066   997.1797  0.124698 -437.830325 -437.822843 -437.821898 -437.862673  27.978 -1590.586595 -1600.112182 -1609.001474 -1481.122670
43196    gdb_43197               O=C1C2COC2C11CO1       2.57313    1.765660    1.241550   2.1033   65.95 -0.2495 -0.0541  0.1954   984.4626  0.111672 -457.705439 -457.698032 -457.697088 -457.737805  27.379 -1524.490445 -1533.174542 -1541.471466 -1421.775379
43197    gdb_43198               O=C1C2OCC2C11CC1       2.63582    1.698720    1.243320   3.9213   73.49 -0.2312 -0.0336  0.1976  1021.1040  0.135967 -421.787230 -421.779625 -421.778680 -421.819555  28.897 -1712.148266 -1722.485850 -1731.968138 -1596.292535
43198    gdb_43199               O=C1C2OCC2C11CN1       2.65713    1.718980    1.246110   2.3703   70.01 -0.2408 -0.0481  0.1927   997.7606  0.124771 -437.826313 -437.818864 -437.817920 -437.858528  27.953 -1588.069029 -1597.615324 -1606.505244 -1478.521646
43199    gdb_43200               O=C1C2OCC2C11CO1       2.62147    1.734360    1.241030   3.3984   65.85 -0.2431 -0.0578  0.1854   985.2306  0.111713 -457.701688 -457.694304 -457.693360 -457.733932  27.366 -1522.136659 -1530.835188 -1539.132112 -1419.345037
43200    gdb_43201               O=C1N2CCC2C11CC1       2.71789    1.666350    1.245220   3.7646   77.17 -0.2350 -0.0031  0.2319  1040.9848  0.148843 -401.925219 -401.917586 -401.916642 -401.957441  29.408 -1786.466667 -1797.675233 -1807.751145 -1663.808738
43201    gdb_43202               O=C1N2CCC2C11CN1       2.73169    1.680240    1.242400   2.9234   73.79 -0.2432 -0.0167  0.2265  1020.4597  0.137575 -417.964734 -417.957243 -417.956299 -417.996896  28.498 -1662.658514 -1673.067006 -1682.549922 -1546.340308
43202    gdb_43203               O=C1N2CCC2C11CO1       2.71846    1.685800    1.235450   4.3313   69.85 -0.2475 -0.0262  0.2213  1007.9907  0.124649 -437.841627 -437.834237 -437.833292 -437.873739  27.820 -1597.678702 -1607.262020 -1616.151312 -1488.066685
43203    gdb_43204              O=C1C(C#C)C2CCN12       2.56890    1.608830    1.221920   3.4427   74.82 -0.2431 -0.0118  0.2313  1035.7191  0.124133 -400.699800 -400.691988 -400.691044 -400.732363  29.549 -1645.356836 -1654.675972 -1663.565892 -1536.283849
43204    gdb_43205              O=C1C(C#N)C2CCN12       2.55597    1.635670    1.230430   4.5836   69.72 -0.2658 -0.0318  0.2341  1008.6017  0.113855 -416.804982 -416.797535 -416.796591 -416.837358  27.477 -1562.755316 -1571.414313 -1579.711237 -1459.942359
43205    gdb_43206                O=C1C2CCC2C1C#C       2.34096    1.638380    1.186470   2.8428   78.66 -0.2366 -0.0270  0.2096  1072.4861  0.134916 -384.646330 -384.638192 -384.637248 -384.679616  30.845 -1760.408101 -1770.411849 -1779.894766 -1645.411429
43206    gdb_43207                O=C1C2CCC2C1C#N       2.31098    1.680000    1.198720   5.0200   73.34 -0.2631 -0.0463  0.2168  1043.1582  0.124712 -400.752686 -400.744923 -400.743979 -400.785799  28.728 -1678.543277 -1687.893161 -1696.783081 -1569.815420
43207    gdb_43208                O=C1C2CCN2C1C#C       2.38669    1.689880    1.207920   1.8293   75.21 -0.2342 -0.0370  0.1972  1039.9156  0.123178 -400.677249 -400.669252 -400.668308 -400.710277  29.972 -1631.205880 -1640.408927 -1649.298847 -1522.424685
43208    gdb_43209                O=C1C2CCN2C1C#N       2.35666    1.732880    1.220420   3.8728   69.89 -0.2562 -0.0574  0.1988  1011.3238  0.112844 -416.781522 -416.773878 -416.772933 -416.814411  27.936 -1548.033955 -1556.569332 -1564.865629 -1445.542910
43209    gdb_43210        O=C1C2C[NH2+]C2[C-]1C#N       3.03894    1.076740    0.957430   5.6681   76.14 -0.2594 -0.0801  0.1793  1246.1051  0.112645 -416.809427 -416.800686 -416.799741 -416.843629  30.625 -1565.544594 -1573.391594 -1581.687890 -1463.877468
43210    gdb_43211                O=C1C2COC2C1C#C       2.37967    1.691850    1.201340   2.2459   71.82 -0.2446 -0.0373  0.2073  1027.7913  0.111001 -420.564017 -420.556160 -420.555216 -420.596953  29.123 -1572.422720 -1580.825065 -1589.121989 -1470.321358
43211    gdb_43212                O=C1C2COC2C1C#N       2.36092    1.730830    1.214520   5.3808   66.60 -0.2740 -0.0575  0.2165   998.4174  0.100768 -436.669419 -436.661942 -436.660998 -436.702135  27.030 -1489.959252 -1497.710871 -1505.414799 -1394.097212
43212    gdb_43213        O=C1C2[NH2+]CC2[C-]1C#N       2.63305    1.456350    1.060070  11.8750   79.08 -0.1855 -0.0203  0.1653  1099.7067  0.114811 -416.754086 -416.746547 -416.745603 -416.786714  27.942 -1530.817618 -1539.418884 -1547.715808 -1428.162793
43213    gdb_43214                O=C1C2OCC2C1C#C       2.38199    1.682750    1.212040   3.4837   71.73 -0.2371 -0.0430  0.1942  1023.3884  0.111133 -420.559980 -420.552145 -420.551201 -420.592776  29.114 -1569.889466 -1578.305617 -1586.602541 -1467.700253
43214    gdb_43215               O=C1C2CCC3CC2C13       2.77469    1.789620    1.583800   3.1324   77.86 -0.2308 -0.0086  0.2222   933.6023  0.162671 -385.893789 -385.887129 -385.886185 -385.924568  27.989 -1915.348231 -1928.056543 -1938.725451 -1785.407432
43215    gdb_43216               O=C1C2CCC3CN2C13       2.82170    1.837200    1.635520   3.2489   74.25 -0.2292 -0.0236  0.2056   901.7088  0.150851 -401.923649 -401.917144 -401.916200 -401.954280  27.153 -1785.481478 -1797.397874 -1807.473786 -1661.825182
43216    gdb_43217               O=C1C2CCC3OC2C13       2.89239    1.813940    1.610160   1.5769   70.21 -0.2376 -0.0215  0.2161   888.7048  0.138534 -421.815893 -421.809470 -421.808526 -421.846533  26.532 -1730.134557 -1741.213856 -1750.696772 -1613.221473
43217    gdb_43218               O=C1C2CCN3CC2C13       2.87357    1.824330    1.625950   3.0407   74.53 -0.2186 -0.0217  0.1970   901.3647  0.150787 -401.918442 -401.911906 -401.910962 -401.949120  27.232 -1782.214039 -1794.110982 -1804.186894 -1658.587236
43218    gdb_43219               O=C1C2CNC3CN2C13       2.90175    1.865680    1.652480   3.9439   71.05 -0.2301 -0.0216  0.2084   876.7457  0.139372 -417.959286 -417.952926 -417.951982 -417.989755  26.578 -1659.239845 -1670.358049 -1679.840965 -1541.859266
43219    gdb_43220               O=C1C2COC3CC2C13       2.92200    1.827450    1.614720   3.3635   71.13 -0.2396 -0.0151  0.2245   887.2623  0.138505 -421.810114 -421.803740 -421.802795 -421.840667  26.506 -1726.508182 -1737.618229 -1747.100518 -1609.540505
43220    gdb_43221               O=C1C2COC3CN2C13       2.96819    1.875680    1.663460   2.8090   67.63 -0.2387 -0.0305  0.2082   857.0719  0.126605 -437.838134 -437.831906 -437.830962 -437.868552  25.703 -1595.486813 -1605.799296 -1614.689216 -1484.811796
43221    gdb_43222               O=C1C2NCC3OC2C13       2.96881    1.843970    1.626720   2.3472   66.84 -0.2270 -0.0298  0.1972   863.0405  0.127212 -437.849038 -437.842751 -437.841806 -437.879567  25.866 -1602.329171 -1612.604631 -1621.493924 -1491.723807
43222    gdb_43223               O=C1C2OCC3CC2C13       2.90869    1.835020    1.613610   3.2377   71.14 -0.2320 -0.0238  0.2082   887.2206  0.138450 -421.806716 -421.800270 -421.799325 -421.837384  26.557 -1724.375907 -1735.440773 -1744.923061 -1607.480393
43223    gdb_43224               O=C1C2OCC3NC2C13       2.96625    1.855210    1.630160   2.2325   67.35 -0.2312 -0.0324  0.1988   861.9983  0.127255 -437.847183 -437.840900 -437.839956 -437.877749  25.670 -1601.165142 -1611.443112 -1620.333032 -1490.582996
43224    gdb_43225               O=C1C2OCC3OC2C13       3.01719    1.860380    1.627730   1.9375   63.66 -0.2345 -0.0390  0.1955   846.8275  0.114182 -457.722570 -457.716349 -457.715405 -457.753124  25.080 -1535.240302 -1544.668624 -1552.965548 -1431.388190
43225    gdb_43226                O=C1C2CCCC1C=C2       2.19575    1.833750    1.789780   2.8898   78.73 -0.2330 -0.0029  0.2301   940.4189  0.162755 -385.930699 -385.923667 -385.922723 -385.961801  29.000 -1938.509588 -1950.984467 -1961.653375 -1808.771475
43226    gdb_43227                O=C1C2CCOC1C=C2       2.30559    1.863490    1.825380   3.3799   71.98 -0.2263 -0.0195  0.2068   894.2584  0.138642 -421.841399 -421.834594 -421.833650 -421.872331  27.578 -1746.139801 -1756.979392 -1766.462308 -1629.409950
43227    gdb_43228                O=C1C2COCC1C=C2       2.32276    1.883590    1.807970   1.8769   72.18 -0.2416 -0.0107  0.2309   890.0417  0.138499 -421.845326 -421.838527 -421.837583 -421.876289  27.464 -1748.604029 -1759.447385 -1768.930301 -1631.893630
43228    gdb_43229                O=C1C2OCOC1C=C2       2.41600    1.906290    1.867250   3.5506   64.70 -0.2297 -0.0335  0.1963   847.0711  0.114699 -457.757443 -457.750898 -457.749954 -457.788202  26.031 -1557.123423 -1566.348433 -1574.645357 -1453.399950
43229    gdb_43230             O=C1C=C(C#C)C2CC12       3.54337    1.252190    0.983420   3.6889   83.93 -0.2425 -0.0741  0.1684  1149.2058  0.112600 -383.480502 -383.473035 -383.472091 -383.512444  29.038 -1656.692158 -1665.339860 -1673.636784 -1554.223076
43230    gdb_43231             O=C1C=C(C#C)C2CN12       3.84798    1.248360    0.997240   4.5419   80.06 -0.2554 -0.0791  0.1763  1120.3135  0.100927 -399.526133 -399.518825 -399.517881 -399.557964  28.001 -1536.721850 -1544.580146 -1552.284074 -1440.560489
43231    gdb_43232             O=C1C=C(C#C)C2NC12       3.62588    1.254870    0.985150   3.9700   80.61 -0.2410 -0.0803  0.1607  1131.2714  0.100994 -399.513084 -399.505697 -399.504753 -399.545016  28.332 -1528.533485 -1536.342207 -1544.046135 -1432.435502
43232    gdb_43233             O=C1C=C(C#C)C2OC12       3.69954    1.255680    0.988190   3.6259   76.61 -0.2516 -0.0931  0.1585  1113.6009  0.088191 -419.391494 -419.384185 -419.383241 -419.423415  27.611 -1464.505605 -1471.474720 -1478.585652 -1375.138283
43233    gdb_43234             O=C1C=C(C#N)C2CC12       3.52315    1.258150    0.985710   2.7265   76.36 -0.2643 -0.0984  0.1659  1122.3804  0.102246 -399.581928 -399.574806 -399.573862 -399.613717  26.994 -1571.733715 -1579.708727 -1587.412655 -1475.545998
43234    gdb_43235             O=C1C=C(C#N)C2NC12       3.60922    1.260100    0.987400   3.2834   72.85 -0.2616 -0.1048  0.1568  1104.5656  0.090608 -415.613997 -415.606949 -415.606005 -415.645783  26.308 -1443.253130 -1450.385397 -1457.496329 -1353.440904
43235    gdb_43236             O=C1C=C(C#N)C2OC12       3.67939    1.260670    0.990050   2.0288   68.76 -0.2736 -0.1184  0.1552  1087.4476  0.077792 -435.491054 -435.484082 -435.483138 -435.522825  25.596 -1378.376229 -1384.667634 -1391.185570 -1295.292155
43236    gdb_43237          O=C1C=C2C3C4C(C13)N24       4.32044    1.719920    1.545560   3.7370   72.80 -0.2241 -0.0813  0.1428   830.1505  0.101737 -399.423194 -399.417402 -399.416458 -399.453128  24.268 -1472.126701 -1480.936300 -1488.640228 -1374.774955
43237    gdb_43238            O=C1C=C2C3C4C1C2N34       4.31121    1.710550    1.510900   2.2027   72.53 -0.2314 -0.0867  0.1447   837.7149  0.102052 -399.431501 -399.425753 -399.424808 -399.461453  23.974 -1477.339419 -1486.176628 -1493.879928 -1379.998968
43238    gdb_43239            O=C1C=C2C3C4C2C1N34       4.23387    1.737130    1.545990   3.8157   73.31 -0.2372 -0.0872  0.1501   830.6004  0.101817 -399.421456 -399.415613 -399.414669 -399.451451  24.340 -1471.036091 -1479.813687 -1487.517615 -1373.722623
43239    gdb_43240            O=C1C=C2C3C4C3C1C24       4.19583    1.701670    1.512240   4.1767   76.87 -0.2198 -0.0700  0.1498   856.6113  0.113716 -383.389204 -383.383324 -383.382380 -383.419195  25.008 -1599.401842 -1609.045400 -1617.342324 -1495.708490
43240    gdb_43241            O=C1C=C2C3C4C3N1C24       4.04670    1.124250    0.946180   2.6823   77.87 -0.2151 -0.0460  0.1691  1171.3699  0.100268 -399.501512 -399.494192 -399.493248 -399.533938  27.237 -1521.271951 -1529.122716 -1536.826644 -1425.483957
43241    gdb_43242             O=C1C=C2C=CC3C1C23       3.57467    1.692520    1.427970   4.0727   79.45 -0.2237 -0.0606  0.1631   898.2969  0.114230 -383.456248 -383.449972 -383.449028 -383.486703  25.778 -1641.472555 -1650.867620 -1659.164544 -1538.070367
43242    gdb_43243             O=C1C=C2C=CC3C2N13       4.52258    1.417240    1.157560   7.6689   88.23 -0.2126 -0.1412  0.0714   992.2239  0.101532 -399.507190 -399.500644 -399.499700 -399.538276  25.382 -1524.834947 -1533.171404 -1540.875332 -1428.206091
43243    gdb_43244              O=C1C=C2CC3CC1C23       3.54969    1.672570    1.369760   4.1422   79.33 -0.2299 -0.0496  0.1804   939.6568  0.138221 -384.662830 -384.656399 -384.655455 -384.693408  26.777 -1770.762000 -1781.836906 -1791.319822 -1654.066033
43244    gdb_43245              O=C1C=C2CC3CN1C23       3.62483    1.764960    1.433640   4.7887   74.80 -0.2320 -0.0596  0.1724   895.0738  0.126398 -400.696440 -400.690121 -400.689177 -400.726973  25.943 -1643.248406 -1653.504413 -1662.394333 -1532.901576
43245    gdb_43246              O=C1C=C2CC3OC1C23       3.68257    1.730090    1.419950   4.3680   72.69 -0.2350 -0.0655  0.1695   889.0296  0.113921 -420.573945 -420.567742 -420.566798 -420.604380  25.326 -1578.652629 -1588.092875 -1596.389799 -1474.981867
43246    gdb_43247              O=C1C=C2CN3CC1C23       3.71134    1.686070    1.399440   3.0513   76.10 -0.2261 -0.0543  0.1718   908.3180  0.126736 -400.694065 -400.687792 -400.686848 -400.724512  25.856 -1641.758072 -1652.042944 -1660.932864 -1531.357276
43247    gdb_43248              O=C1C=C2NC3CC1C23       3.62003    1.691180    1.384970   4.3388   75.93 -0.2348 -0.0571  0.1777   913.4662  0.126305 -400.692282 -400.685924 -400.684980 -400.722816  26.360 -1640.639223 -1650.870757 -1659.760677 -1530.293021
43248    gdb_43249              O=C1C=C2NC3CN1C23       3.68697    1.788720    1.451750   4.7856   71.74 -0.2377 -0.0674  0.1703   868.6600  0.114303 -416.724349 -416.718080 -416.717136 -416.754845  25.650 -1512.157383 -1521.555585 -1529.852509 -1408.164709
43249    gdb_43250              O=C1C=C2CCC3C1C23       3.39596    1.622020    1.391840   4.2061   79.07 -0.2334 -0.0540  0.1794   950.9209  0.138830 -384.679886 -384.673426 -384.672482 -384.710554  26.821 -1781.464793 -1792.521502 -1802.004418 -1664.825303
43250    gdb_43251              O=C1C=C2CCC3C2N13       3.36418    1.712840    1.487060   5.0270   74.80 -0.2487 -0.0646  0.1841   902.8154  0.126659 -400.715357 -400.708997 -400.708052 -400.745953  26.139 -1655.118993 -1665.349273 -1674.238565 -1544.811696
43251    gdb_43252              O=C1C=C2CCN3C1C23       3.44553    1.673060    1.429260   3.6727   75.45 -0.2360 -0.0676  0.1684   917.2062  0.126719 -400.707650 -400.701273 -400.700329 -400.738262  26.150 -1650.282782 -1660.502393 -1669.392313 -1539.985525
43252    gdb_43253              O=C1C=C2COC3C1C23       3.58923    1.641680    1.413450   3.8193   72.22 -0.2384 -0.0702  0.1683   905.5832  0.114547 -420.588588 -420.582362 -420.581418 -420.619100  25.397 -1587.841243 -1597.267056 -1605.563980 -1484.218800
43253    gdb_43254              O=C1C=C2NCC3C1C23       3.50289    1.640630    1.403700   4.4456   75.08 -0.2379 -0.0605  0.1775   923.2284  0.127489 -400.711149 -400.704860 -400.703916 -400.741679  26.052 -1652.478436 -1662.753268 -1671.643188 -1542.129723
43254    gdb_43255              O=C1C=C2NCC3C2N13       3.47514    1.727890    1.493400   4.8255   70.84 -0.2420 -0.0724  0.1697   877.5830  0.115250 -416.744316 -416.738111 -416.737167 -416.774795  25.414 -1524.686855 -1534.125218 -1542.422142 -1420.683514
43255    gdb_43256             C1CC12C(=O)C=CC2=O       2.34026    2.021230    1.183930   0.9329   73.74 -0.2499 -0.0916  0.1583   991.8925  0.113152 -420.672230 -420.664797 -420.663853 -420.704244  28.066 -1640.327351 -1648.995761 -1657.292685 -1537.647426
43256    gdb_43257             O=C1C=CC(=O)C11CN1       2.37695    2.032730    1.188450   2.3973   70.53 -0.2504 -0.0994  0.1509   971.5786  0.101893 -436.705625 -436.698355 -436.697411 -436.737525  27.114 -1512.678843 -1520.560356 -1528.264284 -1416.304756
43257    gdb_43258             O=C1C=CC(=O)C11CO1       2.38694    2.042720    1.186870   2.8696   66.73 -0.2517 -0.1046  0.1471   958.6491  0.088795 -456.578745 -456.571523 -456.570579 -456.610695  26.542 -1445.331440 -1452.354520 -1459.465452 -1355.726292
43258    gdb_43259              O=C1C=CC(=O)C1C#C       2.04703    1.951210    1.070670   2.1123   71.83 -0.2504 -0.1036  0.1468  1047.5468  0.087776 -419.434093 -419.426283 -419.425339 -419.467158  28.500 -1491.236860 -1497.891593 -1505.002525 -1402.587409
43259    gdb_43260             O=C1C=CC(=O)C2CC12       3.10675    1.507070    1.140140   1.6965   73.68 -0.2561 -0.0940  0.1621  1027.9717  0.113960 -420.668612 -420.661527 -420.660583 -420.700273  27.390 -1638.057024 -1646.943806 -1655.240730 -1535.155588
43260    gdb_43261             O=C1C=CC(=O)C2NC12       3.16586    1.518620    1.149020   1.3791   70.15 -0.2598 -0.0982  0.1616  1007.0810  0.102293 -436.703356 -436.696347 -436.695403 -436.735015  26.696 -1511.255025 -1519.300318 -1527.004246 -1414.729708
43261    gdb_43262             O=C1C=CC(=O)C2OC12       3.21011    1.529770    1.161490   0.4131   66.50 -0.2727 -0.1105  0.1621   986.2364  0.089408 -456.581715 -456.574784 -456.573839 -456.613356  25.969 -1447.195141 -1454.400827 -1461.511132 -1357.396093
43262    gdb_43263              O=C1C=CC(C#C)C1=O       3.09821    1.361090    1.036570   4.6460   72.02 -0.2391 -0.1021  0.1370  1089.6457  0.087706 -419.421510 -419.413670 -419.412726 -419.454515  28.617 -1483.340915 -1489.976822 -1497.087754 -1394.653813
43263    gdb_43264              O=C1C=CC(C#N)C1=O       3.13290    1.363080    1.032600   4.9466   66.68 -0.2607 -0.1207  0.1399  1066.9416  0.077335 -435.525121 -435.517649 -435.516705 -435.557874  26.592 -1399.753578 -1405.731229 -1412.249165 -1317.285718
43264    gdb_43265             N=C1C=CC2(CN12)C#N       3.95826    1.279070    1.140370   5.0029   75.33 -0.2632 -0.0677  0.1955  1047.4420  0.102410 -395.721769 -395.714684 -395.713740 -395.753343  27.167 -1498.610091 -1506.607693 -1514.311621 -1401.927270
43265    gdb_43266             O=C1C=CC2(CC12)C#C       3.88141    1.206890    1.099800   3.0077   78.79 -0.2410 -0.0599  0.1811  1099.5589  0.112226 -383.473319 -383.465800 -383.464856 -383.505196  29.430 -1652.184761 -1660.799832 -1669.096756 -1549.674891
43266    gdb_43267             O=C1C=CC2(CC12)C#N       3.88874    1.215120    1.102640   2.8053   73.09 -0.2632 -0.0777  0.1855  1071.9235  0.102027 -399.578754 -399.571619 -399.570675 -399.610437  27.245 -1569.742001 -1577.708856 -1585.412784 -1473.487768
43267    gdb_43268             O=C1C=CC2(CN12)C#C       4.01827    1.269870    1.131620   4.0794   75.05 -0.2584 -0.0627  0.1957  1054.6958  0.100394 -399.517063 -399.509714 -399.508770 -399.548805  28.407 -1531.030344 -1538.862911 -1546.566839 -1434.813134
43268    gdb_43269             O=C1C=CC2(CN12)C#N       4.01257    1.278870    1.135980   4.0917   69.46 -0.2804 -0.0817  0.1986  1027.6892  0.090051 -415.620379 -415.613388 -415.612444 -415.651937  26.343 -1447.257892 -1454.425927 -1461.536859 -1357.302595
43269    gdb_43270             O=C1C=CC2(NC12)C#C       4.05217    1.214770    1.094830   3.3676   75.42 -0.2380 -0.0678  0.1703  1081.4947  0.100615 -399.506814 -399.499388 -399.498444 -399.538652  28.695 -1524.599004 -1532.383253 -1540.087181 -1428.442035
43270    gdb_43271             O=C1C=CC2(NC12)C#N       4.04792    1.223940    1.099350   1.2342   69.77 -0.2611 -0.0863  0.1747  1053.5806  0.090266 -415.610011 -415.602950 -415.602006 -415.641666  26.599 -1440.751879 -1447.875989 -1454.986921 -1350.857450
43271    gdb_43272             O=C1C=CC2(OC12)C#C       4.20301    1.216570    1.090630   3.2292   71.29 -0.2502 -0.0820  0.1682  1067.6591  0.087670 -419.383714 -419.376358 -419.375414 -419.415545  28.035 -1459.623585 -1466.563207 -1473.674139 -1370.199787
43272    gdb_43273             O=C1C=CC2(OC12)C#N       4.20515    1.224340    1.093960   2.4543   65.59 -0.2728 -0.1019  0.1709  1040.6528  0.077292 -435.485186 -435.478184 -435.477240 -435.516832  25.990 -1374.694006 -1380.966586 -1387.484522 -1291.531494
43273    gdb_43274             C1CC12C=CC(=O)C2=O       3.12472    1.530020    1.116580   5.3250   74.63 -0.2313 -0.0908  0.1405  1046.4983  0.112725 -420.656400 -420.648911 -420.647966 -420.688526  28.381 -1630.393884 -1639.027153 -1647.323449 -1527.784240
43274    gdb_43275             O=C1C=CC2(CN2)C1=O       3.17395    1.529090    1.113850   5.9996   71.89 -0.2334 -0.0961  0.1373  1029.0029  0.101296 -436.689657 -436.682315 -436.681371 -436.721696  27.511 -1502.658779 -1510.495112 -1518.199040 -1406.371916
43275    gdb_43276             O=C1C=CC2(CO2)C1=O       3.20504    1.539450    1.116870   4.8269   67.31 -0.2409 -0.1028  0.1381  1009.5511  0.088526 -456.568944 -456.561697 -456.560753 -456.600944  26.777 -1439.181224 -1446.188617 -1453.299549 -1349.607452
43276    gdb_43277            O=C1C=CC23CC(C2)C13       3.22314    1.688250    1.352710   3.3634   78.90 -0.2342 -0.0544  0.1797   957.6749  0.138011 -384.636502 -384.630016 -384.629072 -384.667171  26.993 -1754.240943 -1765.281336 -1774.764252 -1637.602080
43277    gdb_43278            O=C1C=CC23CC(O2)C13       3.35381    1.735040    1.385790   3.6019   71.24 -0.2405 -0.0667  0.1738   912.1771  0.113149 -420.551688 -420.545271 -420.544327 -420.582336  26.104 -1564.686161 -1573.992120 -1582.289044 -1461.149059
43278    gdb_43279            O=C1C=CC23CN(C2)C13       3.25541    1.723560    1.362060   4.2212   75.22 -0.2333 -0.0658  0.1675   933.7821  0.126095 -400.653280 -400.646854 -400.645910 -400.683928  26.373 -1616.165117 -1626.353981 -1635.243901 -1505.890451
43279    gdb_43280              O=C1C=CC23CC12CC3       2.83017    1.805950    1.443310   3.4598   77.60 -0.2312 -0.0503  0.1809   941.2934  0.137860 -384.678204 -384.671287 -384.670343 -384.709299  27.984 -1780.409323 -1791.179260 -1800.662176 -1664.037779
43280    gdb_43281              O=C1C=CC23CC12CO3       2.98594    1.787460    1.476530   2.1132   69.96 -0.2411 -0.0642  0.1769   896.6896  0.113630 -420.586034 -420.579379 -420.578435 -420.616961  26.443 -1586.238586 -1595.395197 -1603.692121 -1482.876558
43281    gdb_43282              O=C1C=CC23CC12OC3       2.83614    1.888540    1.495950   4.3780   70.29 -0.2442 -0.0640  0.1803   890.3921  0.113632 -420.583432 -420.576777 -420.575833 -420.614321  26.451 -1584.605807 -1593.762418 -1602.059342 -1481.219934
43282    gdb_43283              O=C1C=CC23CCC12N3       2.89736    1.818340    1.428810   3.0673   73.93 -0.2326 -0.0656  0.1669   925.4886  0.126276 -400.712460 -400.705647 -400.704702 -400.743484  27.358 -1653.301100 -1663.247117 -1672.136410 -1543.262377
43283    gdb_43284              O=C1C=CC23CCC12O3       2.97597    1.817450    1.411890   3.4281   70.02 -0.2495 -0.0714  0.1781   915.9243  0.113140 -420.590516 -420.583739 -420.582795 -420.621560  26.827 -1589.051081 -1598.131136 -1606.428060 -1485.762472
43284    gdb_43285               O=C1C=CC2=CCCC12       3.09838    1.602630    1.100870   3.3943   84.74 -0.2257 -0.0625  0.1632  1065.0556  0.138459 -384.735832 -384.728865 -384.727920 -384.767228  27.700 -1816.571412 -1827.309973 -1836.792262 -1700.388748
43285    gdb_43286             C1CN2C(=C1)C=CC2=O       3.16330    1.705230    1.123340   4.1390   82.98 -0.2122 -0.0606  0.1516  1028.9222  0.127286 -400.810757 -400.803667 -400.802723 -400.842734  26.935 -1714.983352 -1724.755550 -1733.645470 -1605.542645
43286    gdb_43287               O=C1C=CC2=CCOC12       3.11347    1.703280    1.150360   4.5198   77.33 -0.2285 -0.0718  0.1567  1001.9402  0.114074 -420.643629 -420.636839 -420.635895 -420.674966  26.230 -1622.379966 -1631.451864 -1639.748788 -1519.275218
43287    gdb_43288             C1CN2C(=N1)C=CC2=O       3.23401    1.721740    1.139500   1.5423   76.30 -0.2435 -0.0787  0.1648  1000.8920  0.115944 -416.867365 -416.860456 -416.859512 -416.899185  25.826 -1601.901210 -1610.897807 -1619.194731 -1498.739358
43288    gdb_43289             N=C1C=CC2C(C#N)N12       2.43336    1.779020    1.509760   4.2369   73.66 -0.2567 -0.0659  0.1908   917.2716  0.102649 -395.720644 -395.713623 -395.712679 -395.752273  26.689 -1497.904144 -1505.941906 -1513.645834 -1401.255835
43289    gdb_43290             O=C1C=CC2C(C#C)C12       2.45459    1.605080    1.410790   3.4352   76.99 -0.2427 -0.0587  0.1840   979.1760  0.112494 -383.469878 -383.462441 -383.461496 -383.501825  28.897 -1650.025503 -1658.692030 -1666.988326 -1547.559558
43290    gdb_43291             O=C1C=CC2C(C#C)N12       2.41597    1.780090    1.486720   4.2090   73.42 -0.2514 -0.0615  0.1900   926.0642  0.100639 -399.515662 -399.508377 -399.507433 -399.547469  27.911 -1530.151204 -1538.023931 -1545.727859 -1433.974782
43291    gdb_43292             O=C1C=CC2C(C#N)C12       2.50201    1.603040    1.426630   5.1513   71.57 -0.2603 -0.0753  0.1850   953.1949  0.102207 -399.575580 -399.568504 -399.567560 -399.607348  26.802 -1567.750288 -1575.754165 -1583.458093 -1471.549393
43292    gdb_43293              O=C1C=CC2C3CC12C3       2.99098    1.792360    1.372900   3.3087   78.90 -0.2323 -0.0528  0.1795   947.8344  0.138274 -384.637919 -384.631456 -384.630511 -384.668554  26.881 -1755.130123 -1766.184949 -1775.667237 -1638.469925
43293    gdb_43294              O=C1C=CC2C3CC12N3       3.00237    1.811630    1.382650   4.0071   75.35 -0.2354 -0.0620  0.1734   926.0879  0.126453 -400.664566 -400.658136 -400.657192 -400.695210  26.404 -1623.247184 -1633.433537 -1642.323457 -1512.970007
43294    gdb_43295              O=C1C=CC2C3CC12O3       3.01746    1.831790    1.393160   4.2621   71.53 -0.2456 -0.0677  0.1779   907.2917  0.113156 -420.537703 -420.531277 -420.530333 -420.568353  26.112 -1555.910448 -1565.210759 -1573.507683 -1452.374601
43295    gdb_43296              O=C1C=CC2N3CC12C3       3.10836    1.771740    1.364770   1.7385   75.15 -0.2197 -0.0648  0.1549   931.1686  0.126431 -400.655947 -400.649545 -400.648601 -400.686575  26.261 -1617.838684 -1628.042608 -1636.932528 -1507.551467
43296    gdb_43297              O=C1C=CC2C3C1CN23       3.15038    1.805030    1.393010   2.1437   74.33 -0.2311 -0.0631  0.1680   914.8494  0.127108 -400.729224 -400.722808 -400.721864 -400.759878  26.198 -1663.820661 -1674.015799 -1682.905719 -1553.549759
43297    gdb_43298              O=C1C=CC2C3CC1C23       3.03720    1.805600    1.385130   3.8153   77.89 -0.2284 -0.0486  0.1799   938.0382  0.138870 -384.694687 -384.688147 -384.687203 -384.725430  27.017 -1790.752554 -1801.759062 -1811.241978 -1674.160127
43298    gdb_43299              O=C1C=CC2C3CC1N23       3.07491    1.852980    1.403390   3.6942   74.24 -0.2371 -0.0622  0.1749   912.6992  0.127068 -400.732046 -400.725580 -400.724636 -400.762770  26.232 -1665.591491 -1675.755254 -1684.645174 -1555.364515
43299    gdb_43300              O=C1C=CC2C3CN1C23       3.10811    1.914490    1.432970   4.5192   74.21 -0.2296 -0.0553  0.1744   897.0955  0.126708 -400.728286 -400.721812 -400.720868 -400.759202  26.228 -1663.232057 -1673.390800 -1682.280720 -1553.125563
43300    gdb_43301              O=C1C=CC2C3OC1C23       3.12526    1.877500    1.429710   4.3417   71.47 -0.2378 -0.0576  0.1802   888.7619  0.114505 -420.609102 -420.602814 -420.601869 -420.639673  25.565 -1600.713963 -1610.100870 -1618.397167 -1497.128542
43301    gdb_43302              O=C1C=CN2C3CC1C23       3.18678    1.818010    1.419960   3.0863   74.29 -0.2354 -0.0534  0.1820   906.1672  0.126705 -400.731371 -400.724942 -400.723998 -400.762013  26.267 -1665.167923 -1675.354904 -1684.244824 -1554.889491
43302    gdb_43303              O=C1C=CC2C3CC2C13       3.25293    1.724010    1.297280   3.6174   78.58 -0.2349 -0.0548  0.1801   967.3532  0.139052 -384.674183 -384.667843 -384.666899 -384.704736  26.396 -1777.886109 -1789.018119 -1798.501035 -1661.174455
43303    gdb_43304              O=C1C=CC2C3CN2C13       3.31187    1.765510    1.326420   3.7354   75.03 -0.2422 -0.0662  0.1760   938.0867  0.127193 -400.696579 -400.690315 -400.689371 -400.727090  25.729 -1643.335629 -1653.626150 -1662.516070 -1532.974994
43304    gdb_43305              O=C1C=CC2C3OC2C13       3.32616    1.712710    1.284880   3.0559   70.59 -0.2403 -0.0679  0.1724   935.4337  0.114193 -420.582746 -420.576502 -420.575558 -420.613294  25.472 -1584.175336 -1593.589853 -1601.886777 -1480.575483
43305    gdb_43306              O=C1C=CC2C1C1CN21       3.04275    1.768030    1.420740   2.0159   73.59 -0.2302 -0.0587  0.1715   918.2765  0.126493 -400.724176 -400.717616 -400.716672 -400.755078  26.437 -1660.652995 -1670.757773 -1679.647693 -1550.537716
43306    gdb_43307              O=C1C=CC2C3CC3C12       2.92397    1.774890    1.406390   3.6063   76.72 -0.2256 -0.0459  0.1797   942.8201  0.138122 -384.687784 -384.681092 -384.680148 -384.718800  27.283 -1786.420859 -1797.331986 -1806.814902 -1669.999742
43307    gdb_43308              O=C1C=CC2C3CC3N12       2.90909    1.960270    1.450600   4.2752   73.29 -0.2378 -0.0381  0.1997   899.1698  0.126793 -400.742363 -400.735896 -400.734952 -400.773119  26.179 -1672.065501 -1682.228637 -1691.118557 -1561.858606
43308    gdb_43309              O=C1C=CC2C3CN3C12       2.91467    1.859530    1.441820   4.3231   73.66 -0.2374 -0.0576  0.1798   909.0047  0.126416 -400.721544 -400.714972 -400.714028 -400.752453  26.448 -1659.001392 -1669.098639 -1677.988559 -1548.890505
43309    gdb_43310              O=C1C=CC2C3NC3C12       2.94954    1.823830    1.433050   4.3499   73.49 -0.2212 -0.0405  0.1807   915.2177  0.126534 -400.725248 -400.718665 -400.717721 -400.756203  26.561 -1661.325685 -1671.416030 -1680.305950 -1551.243664
43310    gdb_43311              O=C1C=CC2C3OC3C12       2.98930    1.845790    1.447960   4.1372   69.71 -0.2347 -0.0491  0.1857   893.0606  0.113739 -420.609296 -420.602809 -420.601864 -420.640227  25.783 -1600.835700 -1610.097733 -1618.394029 -1497.476182
43311    gdb_43312               O=C1C=CC2C=CCC12       2.78793    1.805080    1.245120   3.3017   78.26 -0.2364 -0.0460  0.1904   992.5806  0.138613 -384.739177 -384.732272 -384.731328 -384.770771  27.360 -1818.670429 -1829.447896 -1838.930812 -1702.612012
43312    gdb_43313               O=C1C=CC2C=CCN12       2.89194    1.917900    1.267500   4.0522   74.94 -0.2432 -0.0329  0.2102   955.3698  0.127485 -400.797957 -400.791363 -400.790419 -400.828909  26.310 -1706.951237 -1717.034679 -1725.924599 -1596.867333
43313    gdb_43314               O=C1C=CC2N=CNC12       2.96246    1.864420    1.304740   0.6694   70.69 -0.2258 -0.0578  0.1680   926.1839  0.116012 -416.849070 -416.842395 -416.841451 -416.880425  25.871 -1590.420933 -1599.564367 -1607.861291 -1486.967289
43314    gdb_43315               O=C1C=CC2N=COC12       3.10680    1.822260    1.296710   2.2428   66.85 -0.2480 -0.0661  0.1818   915.5581  0.103607 -436.724920 -436.718449 -436.717505 -436.756198  24.623 -1524.786629 -1533.169522 -1540.873450 -1428.022231
43315    gdb_43316               O=C1C=CC2CC12C#C       2.66885    1.693830    1.213030   3.7536   78.27 -0.2410 -0.0593  0.1817  1010.3494  0.112263 -383.472836 -383.465302 -383.464358 -383.504685  29.404 -1651.881674 -1660.487333 -1668.784257 -1549.354234
43316    gdb_43317               O=C1C=CC2CC12C#N       2.66388    1.712580    1.219340   6.2068   72.73 -0.2653 -0.0772  0.1882   985.0071  0.102081 -399.578628 -399.571477 -399.570533 -399.610290  27.206 -1569.662935 -1577.619749 -1585.323677 -1473.395525
43317    gdb_43318               O=C1C=CC2NC12C#C       2.73258    1.700550    1.210490   3.7893   74.81 -0.2386 -0.0666  0.1720   993.0266  0.100641 -399.506728 -399.499277 -399.498333 -399.538561  28.687 -1524.545038 -1532.313600 -1540.017528 -1428.384932
43318    gdb_43319               O=C1C=CC2NC12C#N       2.72493    1.719070    1.217120   5.4677   69.33 -0.2634 -0.0852  0.1781   967.9954  0.090336 -415.610094 -415.603013 -415.602068 -415.641743  26.562 -1440.803962 -1447.915522 -1455.025826 -1350.905768
43319    gdb_43320               O=C1C=CC2OC12C#C       2.79595    1.702740    1.207890   3.3480   70.51 -0.2503 -0.0805  0.1698   978.4973  0.087727 -419.383739 -419.376358 -419.375414 -419.415567  28.026 -1459.639272 -1466.563207 -1473.674139 -1370.213592
43320    gdb_43321               O=C1C=CC2OC12C#N       2.79127    1.719750    1.213150   5.7273   65.05 -0.2753 -0.1005  0.1748   954.1409  0.077383 -435.485423 -435.478400 -435.477455 -435.517067  25.959 -1374.842726 -1381.102128 -1387.619437 -1291.678958
43321    gdb_43322               O=C1C=CN2CC12C#C       2.66896    1.764370    1.239340   2.9935   75.05 -0.2490 -0.0602  0.1888   978.7365  0.100429 -399.509439 -399.502070 -399.501126 -399.541162  28.430 -1526.246215 -1534.066232 -1541.770160 -1430.017082
43322    gdb_43323               O=C1C=CN2CC12C#N       2.66337    1.782830    1.246340   5.9076   69.58 -0.2712 -0.0793  0.1918   954.2322  0.090093 -415.612720 -415.605709 -415.604764 -415.644262  26.353 -1442.451801 -1449.607286 -1456.717590 -1352.486463
43323    gdb_43324               O=C1C=CC2CC1C=C2       2.85746    1.832790    1.486190   3.4415   77.33 -0.2266 -0.0563  0.1703   920.4040  0.139316 -384.724478 -384.717928 -384.716984 -384.755172  27.167 -1809.446674 -1820.446907 -1829.929823 -1692.823499
43324    gdb_43325               O=C1C=CC2OC1C=C2       2.94898    1.897080    1.520420   3.4022   69.87 -0.2308 -0.0672  0.1637   875.5111  0.114655 -420.639598 -420.633202 -420.632258 -420.670230  25.959 -1619.850478 -1629.169614 -1637.466538 -1516.303335
43325    gdb_43326               N=C1N2CC2C=CC1=O       2.70150    1.898590    1.191820   4.7948   75.20 -0.2424 -0.0860  0.1564   981.1572  0.114595 -416.807570 -416.800533 -416.799589 -416.839356  27.119 -1564.379309 -1573.295585 -1581.592509 -1461.196122
43326    gdb_43327               O=C1C=CC2CC2C1=O       2.58984    1.813840    1.202340   5.7947   73.39 -0.2354 -0.0896  0.1459   993.9185  0.113706 -420.655225 -420.648064 -420.647120 -420.687115  27.544 -1629.656561 -1638.495652 -1646.792576 -1526.898824
43327    gdb_43328               O=C1C=CC2CN2C1=O       2.70902    1.893700    1.196710   6.0504   70.53 -0.2422 -0.0874  0.1548   965.8809  0.101899 -436.698304 -436.691267 -436.690322 -436.730066  26.575 -1508.084850 -1516.112572 -1523.815873 -1411.624166
43328    gdb_43329               O=C1C=CC2NC2C1=O       2.59615    1.844080    1.225290   5.9819   69.27 -0.2389 -0.0941  0.1448   968.1379  0.102014 -436.689983 -436.682897 -436.681953 -436.721863  26.856 -1502.863347 -1510.860322 -1518.564250 -1406.476710
43329    gdb_43330               O=C1C=CC2OC2C1=O       2.61246    1.864500    1.237900   5.0024   65.11 -0.2495 -0.1077  0.1418   946.4943  0.089192 -456.568915 -456.561915 -456.560971 -456.600743  26.114 -1439.163026 -1446.325414 -1453.436346 -1349.481322
43330    gdb_43331               O=C1C=CC2CC2C=C1       3.04553    1.489960    1.098170   4.5438   83.31 -0.2396 -0.0612  0.1784  1088.8960  0.138533 -384.706951 -384.699697 -384.698753 -384.738905  28.563 -1798.448324 -1809.006791 -1818.489707 -1682.615810
43331    gdb_43332               O=C1C=CC2CN2C=C1       3.35891    1.462060    1.074290   4.2831   80.52 -0.2284 -0.0670  0.1614  1076.3409  0.126256 -400.742353 -400.735165 -400.734221 -400.774142  27.877 -1672.059226 -1681.769928 -1690.659848 -1562.500548
43332    gdb_43333               O=C1C=CC2NC2C=C1       3.00475    1.539540    1.134950   5.1519   79.50 -0.2423 -0.0645  0.1777  1052.3318  0.126855 -400.743406 -400.736238 -400.735294 -400.775637  27.809 -1672.719993 -1682.443245 -1691.333165 -1563.438674
43333    gdb_43334               O=C1C=CC2OC2C=C1       2.97176    1.596500    1.184210   4.1163   75.41 -0.2500 -0.0728  0.1772  1011.3027  0.113924 -420.625839 -420.618801 -420.617857 -420.657745  27.086 -1611.216581 -1620.132857 -1628.429781 -1508.468885
43334    gdb_43335              O=C1C=CC2CC3C1N23       3.00986    1.853900    1.403220   3.4013   73.83 -0.2427 -0.0640  0.1787   917.4162  0.127122 -400.730289 -400.723826 -400.722882 -400.761034  26.224 -1664.488958 -1674.654604 -1683.544524 -1554.275160
43335    gdb_43336              O=C1C=CC2CC3C2C13       2.94372    1.824960    1.379520   3.9064   77.70 -0.2296 -0.0501  0.1794   943.1762  0.138956 -384.692634 -384.686108 -384.685164 -384.723392  26.966 -1789.464278 -1800.479571 -1809.962487 -1672.881263
43336    gdb_43337              O=C1C=CC2CC3C2N13       2.85987    2.020610    1.510480   4.4372   73.28 -0.2426 -0.0508  0.1918   881.4716  0.126782 -400.735684 -400.729282 -400.728337 -400.766346  26.162 -1667.874369 -1678.078293 -1686.967585 -1557.608487
43337    gdb_43338              O=C1C=CC2CN3C2C13       2.96025    1.886490    1.403880   4.1659   74.43 -0.2436 -0.0630  0.1807   913.6317  0.127055 -400.726056 -400.719632 -400.718688 -400.756752  26.187 -1661.832712 -1672.022831 -1680.912751 -1551.588166
43338    gdb_43339              O=C1C=CC2OC3C2C13       3.06680    1.863060    1.411730   3.6237   70.46 -0.2349 -0.0630  0.1719   896.1295  0.114435 -420.606988 -420.600685 -420.599741 -420.637600  25.615 -1599.387409 -1608.764904 -1617.061828 -1495.827716
43339    gdb_43340              O=C1C=CN2CC3C2C13       3.09087    1.850530    1.402390   2.8173   74.08 -0.2373 -0.0555  0.1817   912.2494  0.126722 -400.722232 -400.715755 -400.714811 -400.752999  26.289 -1659.433118 -1669.589978 -1678.479898 -1549.233125
43340    gdb_43341               O=C1C=CC2CC=CC12       2.99254    1.697240    1.228480   3.5629   78.84 -0.2271 -0.0448  0.1823  1004.1653  0.138600 -384.739829 -384.732901 -384.731957 -384.771381  27.387 -1819.079565 -1829.842599 -1839.325515 -1702.994793
43341    gdb_43342               O=C1C=CC2CC=CN12       3.00419    1.823310    1.214750   4.0648   76.57 -0.2145 -0.0388  0.1757   980.5197  0.127311 -400.798699 -400.791959 -400.791014 -400.829895  26.609 -1707.416848 -1717.408674 -1726.297967 -1597.486057
43342    gdb_43343               O=C1C=CC2CN=CN12       3.06730    1.826320    1.228910   3.9029   71.78 -0.2470 -0.0532  0.1938   954.8704  0.116030 -416.856776 -416.850180 -416.849236 -416.887990  25.381 -1595.256517 -1604.449524 -1612.746448 -1491.714395
43343    gdb_43344               O=C1C=CC2NC=NC12       3.13562    1.763160    1.285010   5.6393   71.21 -0.2261 -0.0548  0.1714   938.5456  0.115794 -416.844961 -416.838272 -416.837328 -416.876186  26.053 -1587.842499 -1596.977147 -1605.274071 -1484.307279
43344    gdb_43345               O=C1C=CC2OC=NC12       3.17936    1.776400    1.288080   3.9666   66.84 -0.2442 -0.0648  0.1794   919.8849  0.103552 -436.725836 -436.719389 -436.718445 -436.756984  24.667 -1525.361427 -1533.759380 -1541.463308 -1428.515453
43345    gdb_43346                O=C1C=CC2CC1CO2       2.86693    1.752410    1.442750   2.5711   73.21 -0.2427 -0.0574  0.1853   934.4651  0.139126 -421.860432 -421.853666 -421.852722 -421.891556  27.123 -1758.083180 -1768.947243 -1778.430159 -1641.473810
43346    gdb_43347                O=C1C=CC2CCC1C2       2.74509    1.725600    1.413310   3.6938   80.34 -0.2320 -0.0453  0.1866   982.8084  0.163280 -385.942654 -385.935632 -385.934688 -385.974000  28.615 -1946.011458 -1958.492612 -1969.161520 -1816.426457
43347    gdb_43348                O=C1C=CC2CCC1O2       2.83642    1.783200    1.440220   3.6386   73.04 -0.2303 -0.0550  0.1753   938.0198  0.138972 -421.862618 -421.855788 -421.854844 -421.893884  27.267 -1759.454915 -1770.278818 -1779.761734 -1642.934651
43348    gdb_43349                O=C1C=CC2COC1C2       2.84383    1.784560    1.460540   4.4042   73.92 -0.2301 -0.0531  0.1769   931.3041  0.139122 -421.860091 -421.853359 -421.852415 -421.891102  27.103 -1757.869200 -1768.754598 -1778.237514 -1641.188921
43349    gdb_43350                O=C1C=CC2COC1O2       2.93925    1.850470    1.489770   4.2009   66.62 -0.2358 -0.0639  0.1719   886.5558  0.114842 -457.783084 -457.776547 -457.775603 -457.814008  25.704 -1573.213381 -1582.443411 -1590.740335 -1469.593448
43350    gdb_43351                O=C1C=CC2OCC1O2       2.96860    1.811950    1.473340   1.9961   65.91 -0.2439 -0.0678  0.1760   889.7101  0.114830 -457.783026 -457.776465 -457.775521 -457.814054  25.706 -1573.176986 -1582.391955 -1590.688879 -1469.622313
43351    gdb_43352               O=C1C=CC2CCC=C12       3.12214    1.583800    1.099010   3.8584   82.26 -0.2354 -0.0605  0.1749  1071.0158  0.138588 -384.730696 -384.723745 -384.722801 -384.762024  27.634 -1813.348525 -1824.097127 -1833.580043 -1697.123191
43352    gdb_43353               O=C1C=CC2CNC=C12       3.17291    1.611400    1.114480   4.9268   80.43 -0.2062 -0.0473  0.1589  1036.6354  0.127549 -400.777059 -400.770193 -400.769248 -400.808300  27.142 -1693.837554 -1703.750313 -1712.639606 -1583.935000
43353    gdb_43354               O=C1C=CC2OCC=C12       3.31052    1.600650    1.128370   2.1694   74.73 -0.2475 -0.0694  0.1781  1016.0175  0.114259 -420.642720 -420.635941 -420.634997 -420.674031  26.143 -1621.809561 -1630.888361 -1639.185285 -1518.688497
43354    gdb_43355               O=C1C=CN2CCN=C12       3.33755    1.648200    1.121770   5.9876   77.16 -0.2203 -0.0796  0.1407  1018.8769  0.115290 -416.840311 -416.833326 -416.832382 -416.872077  26.181 -1584.924582 -1593.873488 -1602.170412 -1481.728844
43355    gdb_43356                O=C1C=CC2CCCC12       2.84917    1.604780    1.130490   3.5489   80.78 -0.2324 -0.0432  0.1892  1085.4841  0.162571 -385.945948 -385.938634 -385.937689 -385.978152  28.939 -1948.078473 -1960.376394 -1971.044675 -1819.031874
43356    gdb_43357                O=C1C=CC2CCCN12       2.69701    1.844230    1.250800   4.1491   77.09 -0.2390 -0.0310  0.2080  1006.5632  0.151524 -402.007568 -402.000471 -401.999527 -402.039282  27.900 -1838.141406 -1849.686316 -1859.762228 -1715.164702
43357    gdb_43358                O=C1C=CC2CCOC12       2.79195    1.768000    1.277070   4.5776   73.48 -0.2271 -0.0541  0.1729   985.4334  0.138555 -421.862061 -421.854980 -421.854035 -421.894096  27.371 -1759.105392 -1769.771790 -1779.254079 -1643.067683
43358    gdb_43359                O=C1C=CC2COCC12       2.79777    1.750290    1.272110   3.6780   73.55 -0.2411 -0.0500  0.1912   986.2271  0.138756 -421.865586 -421.858598 -421.857654 -421.897375  27.117 -1761.317362 -1772.042118 -1781.525034 -1645.125285
43359    gdb_43360                O=C1C=CC2OCCC12       2.84301    1.729380    1.267860   1.8351   72.93 -0.2426 -0.0546  0.1879   985.4865  0.138691 -421.867216 -421.860199 -421.859255 -421.899009  27.307 -1762.340201 -1773.046760 -1782.529676 -1646.150635
43360    gdb_43361                O=C1C=CC2OCOC12       2.98333    1.764700    1.296340   3.1385   66.08 -0.2396 -0.0662  0.1735   938.3787  0.114697 -457.784776 -457.777965 -457.777021 -457.816540  25.727 -1574.275126 -1583.333219 -1591.630143 -1471.182300
43361    gdb_43362               O=C1C=CC=CC2CC12       2.44989    1.803410    1.183740   3.6878   83.51 -0.2252 -0.0648  0.1604  1039.5710  0.138463 -384.711171 -384.703932 -384.702987 -384.742953  28.606 -1801.096412 -1811.664291 -1821.146580 -1685.155967
43362    gdb_43363               O=C1C=CC=CC2CN12       2.35576    2.074000    1.214190   3.7411   78.64 -0.2367 -0.0614  0.1752   993.8929  0.126325 -400.755286 -400.748135 -400.747191 -400.786875  27.820 -1680.174800 -1689.908720 -1698.798640 -1570.490620
43363    gdb_43364               O=C1C=CC=CC2NC12       2.49178    1.822700    1.204460   3.4225   79.91 -0.2289 -0.0678  0.1611  1013.8877  0.126886 -400.748331 -400.741222 -400.740277 -400.780029  27.814 -1675.810475 -1685.570750 -1694.460043 -1566.194693
43364    gdb_43365               O=C1C=CC=CC2OC12       2.53596    1.840590    1.229780   3.3747   76.20 -0.2425 -0.0777  0.1648   987.0876  0.114034 -420.630396 -420.623398 -420.622453 -420.661991  27.041 -1614.076140 -1623.017516 -1631.313812 -1511.133288
43365    gdb_43366              C1CC2(C1)CC=CC2=O       2.76246    1.567040    1.194770   3.3475   81.41 -0.2341 -0.0442  0.1898  1081.0845  0.160711 -385.919507 -385.911672 -385.910728 -385.952397  30.274 -1931.486507 -1943.457496 -1954.126404 -1802.870380
43366    gdb_43367                O=C1C=CCC11CCO1       2.85360    1.654300    1.252110   3.5110   74.12 -0.2257 -0.0545  0.1711  1016.6681  0.136647 -421.839540 -421.831852 -421.830908 -421.872519  28.801 -1744.973262 -1755.258762 -1764.741678 -1629.527921
43367    gdb_43368              C1C=CC(=O)C12COC2       2.86906    1.565180    1.194870   4.2021   73.97 -0.2452 -0.0551  0.1901  1039.0349  0.136850 -421.836395 -421.828735 -421.827790 -421.869376  28.503 -1742.999746 -1753.302817 -1762.785105 -1627.555661
43368    gdb_43369            C1CC2(C1)C(=O)C=CN2       2.84747    1.668570    1.265260   4.4815   78.60 -0.2144 -0.0289  0.1855  1021.3101  0.149417 -401.975931 -401.968236 -401.967292 -402.008015  30.185 -1818.288904 -1829.458564 -1839.534476 -1695.544378
43369    gdb_43370            C1C2(CO1)C(=O)C=CN2       2.90719    1.617810    1.225490   4.9302   71.43 -0.2258 -0.0409  0.1849  1003.3885  0.125379 -437.891054 -437.883462 -437.882518 -437.923494  28.466 -1628.694589 -1638.151150 -1647.041070 -1519.288395
43370    gdb_43371                O=C1C=CCC1C1CC1       2.96162    1.322570    0.968580   3.3203   81.65 -0.2301 -0.0426  0.1874  1222.1124  0.160100 -385.913570 -385.905366 -385.904422 -385.947391  30.977 -1927.760986 -1939.500425 -1950.169333 -1799.729070
43371    gdb_43372                O=C1C=CCC1C1CO1       3.03665    1.323880    0.969390   2.6771   74.45 -0.2427 -0.0512  0.1916  1177.9350  0.136196 -421.836223 -421.828288 -421.827344 -421.869830  29.202 -1742.891815 -1753.022320 -1762.505236 -1627.840550
43372    gdb_43373                O=C1C=CCC1N1CC1       3.01378    1.421000    1.018820   3.1956   78.80 -0.2310 -0.0470  0.1839  1156.1528  0.148303 -401.946760 -401.938799 -401.937855 -401.980036  29.966 -1799.983839 -1810.986581 -1821.062493 -1677.987304
43373    gdb_43374                C1CC1N2CC=CC2=O       3.09682    1.434100    1.039690   3.8594   78.31 -0.2339 -0.0261  0.2078  1143.2219  0.148915 -401.977447 -401.969512 -401.968568 -402.010501  30.023 -1819.240207 -1830.259265 -1840.335177 -1697.104366
43374    gdb_43375                 O=C1C=CCC1CC#C       3.43659    1.176800    0.915130   3.8160   80.25 -0.2330 -0.0471  0.1859  1242.2777  0.135097 -384.690953 -384.682410 -384.681466 -384.725056  31.569 -1788.409435 -1798.159042 -1807.641958 -1673.925438
43375    gdb_43376                 O=C1C=CCC1CC#N       3.49513    1.176020    0.917870   6.9691   75.17 -0.2519 -0.0601  0.1918  1213.9122  0.124965 -400.799133 -400.791006 -400.790061 -400.832802  29.426 -1707.689187 -1716.810658 -1725.699951 -1599.310225
43376    gdb_43377                 C#CCN1CC=CC1=O       2.98635    1.254840    0.980010   3.9079   76.95 -0.2461 -0.0311  0.2151  1188.8393  0.124108 -400.756373 -400.748073 -400.747129 -400.790062  30.453 -1680.856903 -1689.869814 -1698.759734 -1572.490491
43377    gdb_43378               C1C=CC(=O)N1CC#N       3.00161    1.262000    0.984870   4.4877   72.11 -0.2650 -0.0452  0.2199  1159.5376  0.113777 -416.862754 -416.854820 -416.853876 -416.896245  28.398 -1599.007766 -1607.361166 -1615.658090 -1496.894482
43378    gdb_43379                O=C1C=CCC2CC1C2       2.58468    1.758640    1.262660   3.8131   81.63 -0.2346 -0.0460  0.1887  1030.8245  0.162247 -385.914265 -385.907020 -385.906076 -385.945808  29.292 -1928.197105 -1940.538325 -1951.207233 -1798.735723
43379    gdb_43380                O=C1C=CCC2CC1O2       2.67728    1.814090    1.297540   3.9786   74.35 -0.2363 -0.0570  0.1793   981.2546  0.138106 -421.837169 -421.830136 -421.829192 -421.868582  27.838 -1743.485438 -1754.181957 -1763.664873 -1627.057418
43380    gdb_43381                O=C1C=CCN2CC1C2       2.71839    1.776210    1.289080   2.6733   78.11 -0.2194 -0.0521  0.1673   995.3743  0.150431 -401.942944 -401.935853 -401.934909 -401.974326  28.457 -1797.589264 -1809.137940 -1819.213852 -1674.404228
43381    gdb_43382                O=C1C=CNC2CC1C2       2.66338    1.796880    1.288920   5.6923   79.09 -0.2083 -0.0223  0.1859   994.9716  0.150755 -401.970648 -401.963128 -401.962184 -402.002580  29.523 -1814.973774 -1826.253248 -1836.329160 -1692.133867
43382    gdb_43383                O=C1C=CCC2CCC12       2.44017    1.771150    1.141750   3.6309   81.48 -0.2302 -0.0479  0.1823  1083.0927  0.161733 -385.915014 -385.907447 -385.906503 -385.947518  29.604 -1928.667109 -1940.806271 -1951.475179 -1799.808764
43383    gdb_43384                O=C1C=CCC2CCN12       2.38579    1.974140    1.150700   4.3969   78.61 -0.2313 -0.0274  0.2039  1049.5982  0.150586 -401.980027 -401.972622 -401.971677 -402.012003  28.688 -1820.859181 -1832.210818 -1842.286103 -1698.046884
43384    gdb_43385                O=C1C=CCC2COC12       2.33868    1.949590    1.258850   4.8312   74.23 -0.2307 -0.0567  0.1741  1000.4006  0.137823 -421.833629 -421.826286 -421.825341 -421.865917  27.921 -1741.264056 -1751.766047 -1761.248336 -1625.385107
43385    gdb_43386                O=C1C=CCC2OCC12       2.39580    1.907190    1.237490   2.6750   74.37 -0.2378 -0.0549  0.1828  1005.3250  0.137835 -421.840242 -421.832939 -421.831995 -421.872514  27.850 -1745.413773 -1755.940864 -1765.423780 -1629.524784
43386    gdb_43387                O=C1C=CCN2CCC12       2.26758    2.067080    1.231370   3.1209   78.16 -0.2092 -0.0533  0.1559  1016.8244  0.149784 -401.952909 -401.945507 -401.944562 -401.985074  28.749 -1803.842391 -1815.195912 -1825.271196 -1681.148694
43387    gdb_43388                O=C1C=CNC2CCC12       2.22528    2.086570    1.223780   5.3449   79.06 -0.2095 -0.0273  0.1822  1017.3629  0.150556 -401.975531 -401.968045 -401.967101 -402.007538  29.471 -1818.037900 -1829.338710 -1839.414622 -1695.245056
43388    gdb_43389                O=C1C=CNC2CNC12       2.54190    1.851080    1.205300   5.5834   76.43 -0.2079 -0.0257  0.1822  1013.5508  0.139167 -418.010424 -418.002938 -418.001993 -418.042537  28.801 -1691.329400 -1701.741030 -1711.223318 -1574.980447
43389    gdb_43390                O=C1C=CNC2COC12       2.34950    2.039820    1.238010   6.5886   72.23 -0.2177 -0.0381  0.1797   979.2277  0.126535 -437.889098 -437.881715 -437.880771 -437.921428  27.856 -1627.467182 -1637.054892 -1645.944812 -1517.991962
43390    gdb_43391            C1C=CC(=O)C(=O)C=C1       2.52387    1.653680    1.015320   6.3883   77.42 -0.2413 -0.0878  0.1534  1104.8309  0.113210 -420.657433 -420.649749 -420.648805 -420.691029  28.169 -1631.042101 -1639.553005 -1647.849929 -1529.354895
43391    gdb_43392              C1C=CC=CC(=O)C=C1       2.64371    1.573290    1.067990   4.0583   85.89 -0.2375 -0.0636  0.1739  1107.0001  0.137826 -384.712776 -384.705214 -384.704270 -384.745028  29.337 -1802.103564 -1812.468758 -1821.951674 -1686.458048
43392    gdb_43393            C1CC2(CC2)C(=O)C=C1       2.49596    1.746540    1.165530   3.5128   82.58 -0.2371 -0.0464  0.1907  1079.6975  0.161038 -385.923060 -385.915292 -385.914348 -385.955257  30.774 -1933.716047 -1945.729079 -1956.397987 -1804.665056
43393    gdb_43394                O=C1C=CCCC11CN1       2.55932    1.753610    1.164890   2.8825   79.44 -0.2447 -0.0568  0.1880  1058.6967  0.149955 -401.963906 -401.956274 -401.955330 -401.996161  29.792 -1810.743108 -1821.952301 -1832.028213 -1688.105887
43394    gdb_43395                O=C1C=CCCC11CO1       2.54157    1.757810    1.162750   4.6324   75.42 -0.2432 -0.0580  0.1852  1045.6970  0.136782 -421.840255 -421.832676 -421.831732 -421.872448  29.228 -1745.421931 -1755.775830 -1765.258746 -1629.483368
43395    gdb_43396              C1CC12C(=O)C=CCN2       2.52317    1.812580    1.196670   3.7816   79.43 -0.2179 -0.0477  0.1701  1043.8801  0.149148 -401.957115 -401.949430 -401.948485 -401.989161  30.441 -1806.481694 -1817.657630 -1827.732914 -1683.713324
43396    gdb_43397              C1CC12C(=O)C=CCO2       2.52878    1.865040    1.214120   3.1515   75.85 -0.2350 -0.0550  0.1800  1018.0130  0.136364 -421.836990 -421.829420 -421.828476 -421.869007  29.539 -1743.373114 -1753.732660 -1763.215576 -1627.324110
43397    gdb_43398                C1CC12CNC=CC2=O       2.54223    1.784530    1.186810   5.1519   80.22 -0.2147 -0.0260  0.1887  1045.5445  0.150113 -401.975965 -401.968283 -401.967339 -402.007967  30.354 -1818.310239 -1829.488057 -1839.563969 -1695.514258
43398    gdb_43399                O=C1C=CNCC11CN1       2.60985    1.787770    1.191350   4.9346   76.91 -0.2204 -0.0354  0.1850  1021.9107  0.139142 -418.020456 -418.012960 -418.012016 -418.052281  29.300 -1697.624571 -1708.029925 -1717.512841 -1581.094894
43399    gdb_43400                O=C1C=CNCC11CO1       2.55936    1.833770    1.199710   5.6230   73.49 -0.2207 -0.0380  0.1827  1005.6023  0.125752 -437.893696 -437.886145 -437.885201 -437.925721  28.979 -1630.352468 -1639.834757 -1648.724677 -1520.685858
43400    gdb_43401                 O=C1C=CCCC1C#C       2.81122    1.426320    0.980940   3.8582   81.41 -0.2414 -0.0535  0.1879  1170.5413  0.135905 -384.692773 -384.684584 -384.683640 -384.725636  31.255 -1789.551502 -1799.523247 -1809.006163 -1674.289393
43401    gdb_43402                 O=C1C=CCCC1C#N       2.81368    1.438930    0.986800   6.6936   76.19 -0.2627 -0.0703  0.1925  1142.1203  0.125677 -400.800056 -400.792236 -400.791291 -400.832719  29.173 -1708.268378 -1717.582494 -1726.471787 -1599.258142
43402    gdb_43403                 O=C1C=CCNC1C#C       2.84787    1.475580    1.002950   3.9829   78.38 -0.2308 -0.0542  0.1765  1134.2889  0.124178 -400.725491 -400.717410 -400.716466 -400.758238  30.650 -1661.478170 -1670.628506 -1679.518426 -1552.520644
43403    gdb_43404                 O=C1C=CCNC1C#N       2.84951    1.489290    1.009410   6.7343   73.21 -0.2520 -0.0716  0.1805  1106.2738  0.113865 -416.831300 -416.823561 -416.822617 -416.863885  28.642 -1579.270098 -1587.745862 -1596.042786 -1476.588290
43404    gdb_43405                 O=C1C=CCOC1C#C       2.86014    1.509690    1.020640   3.3901   74.78 -0.2390 -0.0625  0.1765  1106.4913  0.111298 -420.601535 -420.593547 -420.592603 -420.634317  29.836 -1595.965603 -1604.285744 -1612.582668 -1493.767604
43405    gdb_43406                 O=C1C=CCOC1C#N       2.85764    1.524510    1.027140   6.7483   69.64 -0.2615 -0.0804  0.1811  1079.0720  0.100970 -436.705890 -436.698250 -436.697306 -436.738481  27.833 -1512.845133 -1520.494468 -1528.198396 -1416.904654
43406    gdb_43407                 O=C1C=CNCC1C#C       2.84420    1.464410    0.996820   5.3639   78.97 -0.2227 -0.0329  0.1899  1133.3372  0.125003 -400.746680 -400.738579 -400.737634 -400.779319  30.886 -1674.774458 -1683.912244 -1692.801536 -1565.749162
43407    gdb_43408                 O=C1C=CNCC1C#N       2.85063    1.477210    1.003010   7.7846   73.85 -0.2387 -0.0498  0.1889  1105.0292  0.114715 -416.853771 -416.846024 -416.845080 -416.886226  28.841 -1593.370853 -1601.841597 -1610.138521 -1490.607469
43408    gdb_43409                O=C1C=CCCC2CC12       2.35427    1.719230    1.182040   3.9381   82.49 -0.2348 -0.0426  0.1922  1083.0451  0.161830 -385.911305 -385.903687 -385.902743 -385.943375  30.286 -1926.339678 -1938.446837 -1949.115745 -1797.208994
43409    gdb_43410                O=C1C=CCCC2CN12       2.33735    1.923850    1.176510   4.2039   79.27 -0.2403 -0.0291  0.2112  1048.1693  0.150020 -401.964622 -401.957200 -401.956256 -401.996389  29.285 -1811.192404 -1822.533375 -1832.609287 -1688.248959
43410    gdb_43411                O=C1C=CCCC2NC12       2.42156    1.738200    1.187830   3.6311   79.19 -0.2361 -0.0466  0.1895  1059.5409  0.150360 -401.953210 -401.945696 -401.944751 -401.985292  29.475 -1804.031272 -1815.314511 -1825.389796 -1681.285491
43411    gdb_43412                O=C1C=CCCC2OC12       2.45818    1.758610    1.205460   3.6331   75.43 -0.2477 -0.0576  0.1900  1034.7087  0.137472 -421.834924 -421.827477 -421.826533 -421.867007  28.752 -1742.076681 -1752.513410 -1761.996326 -1626.069092
43412    gdb_43413                O=C1C=CCCN2CC12       2.41242    1.771630    1.200650   3.8638   79.95 -0.2361 -0.0520  0.1841  1049.3830  0.149769 -401.943498 -401.936012 -401.935068 -401.975435  29.483 -1797.936904 -1809.237714 -1819.313626 -1675.100135
43413    gdb_43414                O=C1C=CCOC2CC12       2.50809    1.755490    1.230690   3.6694   75.42 -0.2390 -0.0490  0.1900  1019.7060  0.137379 -421.824293 -421.816970 -421.816026 -421.856040  28.880 -1735.405632 -1745.920173 -1755.403089 -1619.187201
43414    gdb_43415                O=C1C=CNCC2CC12       2.44547    1.747090    1.195970   5.5626   80.19 -0.2143 -0.0229  0.1914  1049.3607  0.150845 -401.965911 -401.958333 -401.957389 -401.997823  29.956 -1812.001263 -1823.244342 -1833.320254 -1689.148806
43415    gdb_43416                O=C1C=CNCC2CN12       2.42359    1.943920    1.182300   5.7256   76.87 -0.2156 -0.0124  0.2032  1018.0706  0.138999 -418.016543 -418.009187 -418.008242 -418.048131  29.006 -1695.169128 -1705.662333 -1715.144622 -1578.490732
43416    gdb_43417                O=C1C=CNCC2NC12       2.49968    1.756940    1.200210   5.4737   77.31 -0.2094 -0.0240  0.1854  1030.1411  0.139174 -418.004681 -417.997109 -417.996165 -418.036681  29.334 -1687.725616 -1698.083280 -1707.566196 -1571.305754
43417    gdb_43418                O=C1C=CNCC2OC12       2.34127    1.918810    1.136250   6.3568   73.27 -0.2251 -0.0413  0.1838  1026.4869  0.126315 -437.882243 -437.874838 -437.873894 -437.914222  28.508 -1623.165608 -1632.739512 -1641.629432 -1513.470132
43418    gdb_43419               C1CC=CC(=O)C=CC1       2.26551    1.583600    1.041550   3.9582   85.71 -0.2386 -0.0570  0.1816  1173.5720  0.160833 -385.908988 -385.900752 -385.899808 -385.942438  31.270 -1924.885740 -1936.605098 -1947.274006 -1796.621018
43419    gdb_43420               C1CNC=CC(=O)C=C1       2.32157    1.614040    1.052310   5.8029   84.29 -0.2094 -0.0377  0.1716  1142.1208  0.149978 -401.966896 -401.958837 -401.957893 -401.999674  30.928 -1812.619360 -1823.560607 -1833.636519 -1690.310326
43420    gdb_43421               C1C=CC(=O)C=CCO1       2.31033    1.691420    1.108490   4.1747   78.67 -0.2401 -0.0565  0.1836  1097.1849  0.136203 -421.827292 -421.819225 -421.818281 -421.861502  29.774 -1737.287532 -1747.335206 -1756.818122 -1622.614655
43421    gdb_43422            N=C1NC(=N)C(=O)C=C1       3.14233    1.499020    1.014880   3.6320   77.92 -0.2512 -0.1113  0.1399  1078.8145  0.103903 -432.919637 -432.912435 -432.911490 -432.951533  27.432 -1486.098189 -1494.021745 -1501.725046 -1389.361402
43422    gdb_43423            N=C1NC(=O)C(=O)C=C1       3.08778    1.504870    1.011770   3.3441   72.54 -0.2632 -0.1153  0.1478  1065.0584  0.091118 -452.809653 -452.802491 -452.801547 -452.841657  26.751 -1429.353178 -1436.413282 -1443.524214 -1339.421726
43423    gdb_43424              N=C1NC(=O)C=CC1=O       3.09274    1.496640    1.008570   1.8540   70.60 -0.2764 -0.1169  0.1595  1064.3416  0.090921 -452.807677 -452.800476 -452.799531 -452.839828  26.807 -1428.113220 -1435.148851 -1442.259155 -1338.274012
43424    gdb_43425            N=C1OC(=O)C(=O)C=C1       3.10932    1.550790    1.034720   3.3968   68.23 -0.2781 -0.1259  0.1521  1033.7559  0.077947 -472.678737 -472.671627 -472.670682 -472.710931  25.918 -1359.473148 -1365.677330 -1372.194638 -1276.398487
43425    gdb_43426              N=C1OC(=O)C=CC1=O       3.10898    1.540500    1.030090   2.3663   66.19 -0.2862 -0.1276  0.1585  1034.1822  0.077801 -472.677028 -472.669879 -472.668934 -472.709409  25.932 -1358.400735 -1364.580444 -1371.097752 -1275.443418
43426    gdb_43427            C1=CC(=O)NC(=O)C1=O       3.08806    1.506660    1.012610   2.7945   65.21 -0.2733 -0.1299  0.1434  1044.8281  0.078729 -472.707137 -472.700070 -472.699126 -472.739151  25.893 -1377.294404 -1383.525568 -1390.043504 -1294.106791
43427    gdb_43428            N=C1NC(=N)C(=C1)C#N       3.28045    1.301190    0.931650   5.5018   80.11 -0.2666 -0.1029  0.1638  1147.1280  0.091402 -411.834187 -411.826680 -411.825735 -411.866372  27.786 -1420.549227 -1427.392840 -1434.503144 -1330.627187
43428    gdb_43429            N=C1NC(=O)C(=C1)C#C       3.31969    1.293830    0.930980   0.7678   81.45 -0.2610 -0.0922  0.1688  1155.5269  0.089614 -415.633848 -415.626162 -415.625217 -415.666140  28.810 -1455.709811 -1462.441727 -1469.552032 -1366.215105
43429    gdb_43430            N=C1NC(=O)C(=C1)C#N       3.28668    1.303640    0.933410   4.8130   74.03 -0.2914 -0.1166  0.1748  1129.5105  0.079331 -431.734062 -431.726761 -431.725817 -431.766135  26.684 -1369.990826 -1376.075154 -1382.593090 -1286.736070
43430    gdb_43431              N=C1NC(=O)C=C1C#C       3.34897    1.285000    0.928670   1.3351   79.70 -0.2645 -0.0930  0.1715  1152.1313  0.089604 -415.632720 -415.625049 -415.624105 -415.664984  28.785 -1455.001981 -1461.743310 -1468.854242 -1365.489704
43431    gdb_43432              N=C1NC(=O)C=C1C#N       3.33542    1.292160    0.931350   3.4515   72.76 -0.2895 -0.1171  0.1725  1125.9520  0.079266 -431.732838 -431.725536 -431.724592 -431.764892  26.720 -1369.222755 -1375.306455 -1381.824391 -1285.956076
43432    gdb_43433            N=C1OC(=O)C(=C1)C#C       3.44645    1.302890    0.945470   2.4085   77.39 -0.2745 -0.1056  0.1689  1127.8961  0.077191 -435.510995 -435.503625 -435.502681 -435.543047  27.341 -1390.889386 -1396.931043 -1403.448979 -1307.981642
43433    gdb_43434            N=C1OC(=O)C(=C1)C#N       3.40940    1.312150    0.947500   3.4468   70.01 -0.3125 -0.1310  0.1815  1102.5143  0.066807 -451.609115 -451.602100 -451.601155 -451.640984  25.291 -1303.856398 -1309.231640 -1315.155953 -1227.211194
43434    gdb_43435              N=C1OC(=O)C=C1C#C       3.42864    1.299470    0.942320   2.8660   75.67 -0.2802 -0.1068  0.1735  1125.3881  0.077221 -435.510308 -435.502956 -435.502012 -435.542339  27.298 -1390.458288 -1396.511239 -1403.029175 -1307.537366
43435    gdb_43436              N=C1OC(=O)C=C1C#N       3.41074    1.306230    0.944510   1.3969   68.71 -0.3109 -0.1320  0.1789  1099.9842  0.066755 -451.608106 -451.601088 -451.600143 -451.639966  25.332 -1303.223241 -1308.596601 -1314.520913 -1226.572390
43436    gdb_43437              C#CC1=CC(=O)CC1=O       3.19162    1.265500    0.911300   2.0072   78.96 -0.2546 -0.1061  0.1485  1171.4034  0.087676 -419.448366 -419.440541 -419.439597 -419.481139  28.713 -1500.193296 -1506.838617 -1513.949549 -1411.360612
43437    gdb_43438              C#CC1=CC(=O)NC1=O       3.37183    1.286020    0.930950   1.7527   74.00 -0.2736 -0.1066  0.1670  1134.2291  0.077350 -435.531323 -435.523799 -435.522854 -435.563548  27.829 -1403.645389 -1409.590409 -1416.107718 -1320.846204
43438    gdb_43439            N=C1CC(=O)C2(CC2)O1       2.83900    1.533080    1.088030   1.9733   72.01 -0.2584 -0.0401  0.2183  1083.8224  0.123717 -437.912003 -437.904192 -437.903248 -437.944838  29.600 -1641.840275 -1651.159412 -1660.049332 -1532.681947
43439    gdb_43440            N=C1CC2(CC2)C(=O)N1       2.97908    1.446620    1.061280   0.6456   76.25 -0.2566 -0.0050  0.2515  1116.7156  0.137883 -418.061271 -418.053497 -418.052552 -418.094040  29.941 -1723.236350 -1733.467257 -1742.949546 -1607.299043
43440    gdb_43441            N=C1CC2(CC2)C(=O)O1       3.03284    1.471770    1.081510   2.8895   71.26 -0.2758 -0.0124  0.2634  1088.2573  0.125091 -437.936019 -437.928391 -437.927446 -437.968934  28.849 -1656.910532 -1666.344502 -1675.233794 -1547.802404
43441    gdb_43442            N=C1CC2(CN2)C(=O)N1       2.96481    1.463740    1.061290   1.9863   72.76 -0.2527 -0.0125  0.2402  1096.8297  0.126445 -434.095091 -434.087439 -434.086495 -434.127851  29.102 -1595.854533 -1605.272816 -1614.162736 -1486.288952
43442    gdb_43443            N=C1CC2(CN2)C(=O)O1       3.01664    1.489300    1.082610   3.5103   67.79 -0.2698 -0.0213  0.2485  1067.9516  0.113626 -453.969106 -453.961616 -453.960671 -454.001842  28.036 -1529.068751 -1537.700137 -1545.996433 -1426.225673
43443    gdb_43444            N=C1CC2(CO2)C(=O)N1       3.01249    1.469930    1.064210   1.9063   69.14 -0.2631 -0.0227  0.2404  1077.5651  0.113596 -453.976858 -453.969317 -453.968372 -454.009490  28.393 -1533.933200 -1542.532584 -1550.828880 -1431.024862
43444    gdb_43445            N=C1CC2(CO2)C(=O)O1       3.06588    1.495070    1.085240   2.6073   64.17 -0.2834 -0.0340  0.2493  1048.9144  0.100767 -473.850028 -473.842648 -473.841704 -473.882605  27.335 -1466.617172 -1474.429032 -1482.132960 -1370.411885
43445    gdb_43446            N=C1NC(=N)C2(CC2)O1       2.89873    1.575980    1.111460   2.6231   74.54 -0.2474  0.0019  0.2493  1067.8334  0.125557 -434.085628 -434.077935 -434.076991 -434.117895  29.822 -1589.916416 -1599.308970 -1608.198890 -1480.041472
43446    gdb_43447            N=C1NC(=O)C2(CC2)N1       2.97048    1.516420    1.093210   1.0393   73.62 -0.2281 -0.0027  0.2254  1077.7462  0.126051 -434.113651 -434.105899 -434.104955 -434.145818  30.137 -1607.501100 -1616.856632 -1625.746552 -1497.563406
43447    gdb_43448            N=C1NC(=O)C2(CC2)O1       2.91238    1.581280    1.115880   0.9362   69.75 -0.2555 -0.0126  0.2429  1048.1769  0.113605 -453.989060 -453.981600 -453.980656 -454.021115  28.617 -1541.590065 -1550.240277 -1558.537201 -1438.319654
43448    gdb_43449              N=C1NC(=O)CC11CC1       2.96831    1.440810    1.056910   0.9504   75.66 -0.2552 -0.0052  0.2500  1115.0076  0.137837 -418.060652 -418.052923 -418.051979 -418.093311  29.960 -1722.847922 -1733.107067 -1742.589983 -1606.841589
43449    gdb_43450              N=C1NC(=O)CC11CN1       3.04666    1.448430    1.064200   1.7795   72.23 -0.2530 -0.0144  0.2386  1088.4533  0.126745 -434.102443 -434.094919 -434.093975 -434.134750  28.970 -1600.467980 -1609.966583 -1618.856503 -1490.618137
43450    gdb_43451              N=C1NC(=O)CC11CO1       3.01512    1.463360    1.061400   1.6084   68.63 -0.2653 -0.0199  0.2455  1074.9294  0.113502 -453.977351 -453.969834 -453.968890 -454.009950  28.437 -1534.242562 -1542.857006 -1551.153930 -1431.313516
43451    gdb_43452              N=C1NC(=O)NC11CC1       2.97212    1.509270    1.088630   1.4506   72.47 -0.2378  0.0041  0.2419  1076.0769  0.126050 -434.119176 -434.111349 -434.110404 -434.151521  30.171 -1610.968088 -1620.276556 -1629.165849 -1501.142090
43452    gdb_43453              N=C1NC(=O)OC11CC1       2.91739    1.575800    1.114020   2.2384   68.74 -0.2638 -0.0073  0.2565  1045.5304  0.113892 -453.996910 -453.989506 -453.988562 -454.028922  28.426 -1546.516011 -1555.201363 -1563.498287 -1443.218617
43453    gdb_43454              N=C1OC(=O)CC11CC1       2.99773    1.468110    1.075280   2.8697   70.84 -0.2754 -0.0123  0.2630  1088.3045  0.124995 -437.935271 -437.927667 -437.926723 -437.968129  28.900 -1656.441155 -1665.890185 -1674.780105 -1547.297259
43454    gdb_43455              N=C1OC(=O)CC11CN1       3.06874    1.477570    1.083470   1.9057   67.48 -0.2661 -0.0208  0.2453  1061.5536  0.113910 -453.976240 -453.968856 -453.967912 -454.008574  27.917 -1533.545400 -1542.243302 -1550.540226 -1430.450064
43455    gdb_43456              N=C1OC(=O)CC11CO1       3.04459    1.490570    1.079210   2.4394   63.82 -0.2857 -0.0268  0.2589  1048.7127  0.100632 -473.850722 -473.843331 -473.842387 -473.883496  27.396 -1467.052664 -1474.857621 -1482.561549 -1370.970996
43456    gdb_43457              N=C1OC(=O)NC11CC1       3.00198    1.532030    1.103610   3.6329   68.27 -0.2539 -0.0051  0.2488  1053.0089  0.113294 -453.995136 -453.987372 -453.986428 -454.028461  28.926 -1545.402810 -1553.862259 -1562.159183 -1442.929335
43457    gdb_43458              N=C1OC(=O)OC11CC1       2.93179    1.604740    1.130570   2.9950   64.47 -0.2844 -0.0179  0.2665  1022.2845  0.101248 -473.870672 -473.863499 -473.862555 -473.902579  27.116 -1479.571468 -1487.513222 -1495.217150 -1382.945750
43458    gdb_43459              C1CC12CC(=O)CC2=O       2.87260    1.412430    1.043000   2.2042   73.16 -0.2404 -0.0425  0.1979  1128.3464  0.134964 -421.869028 -421.860957 -421.860013 -421.902562  30.477 -1763.477248 -1773.522412 -1783.005328 -1648.380174
43459    gdb_43460            C1CC12C(=O)CC(=O)N2       2.90644    1.462520    1.061150   2.8578   70.96 -0.2469 -0.0364  0.2104  1097.2735  0.124074 -437.937886 -437.929962 -437.929018 -437.970729  30.062 -1658.082091 -1667.330319 -1676.220239 -1548.928783
43460    gdb_43461            C1CC12C(=O)CC(=O)O2       2.85002    1.532210    1.089130   1.9189   66.90 -0.2609 -0.0475  0.2134  1063.2515  0.111591 -457.813677 -457.806055 -457.805110 -457.846248  28.630 -1592.410764 -1600.959947 -1609.256243 -1489.824338
43461    gdb_43462            O=C1CC(=O)C2(CN2)C1       2.96008    1.411110    1.043220   1.4236   69.80 -0.2498 -0.0534  0.1964  1106.1999  0.123760 -437.909821 -437.901873 -437.900929 -437.943989  29.496 -1640.471051 -1649.704218 -1658.594138 -1532.149192
43462    gdb_43463            O=C1CC(=O)C2(CO2)C1       2.89829    1.432960    1.046010   1.3288   65.82 -0.2528 -0.0603  0.1925  1089.5339  0.110628 -457.783559 -457.775704 -457.774760 -457.816936  28.981 -1573.511448 -1581.914421 -1590.211345 -1471.430794
43463    gdb_43464              C1CC12CC(=O)NC2=O       3.00210    1.443450    1.062410   2.1684   70.66 -0.2576 -0.0176  0.2399  1094.6391  0.125707 -437.964345 -437.956764 -437.955820 -437.996827  28.933 -1674.685352 -1684.148815 -1693.038735 -1565.305513
43464    gdb_43465            O=C1CC2(CN2)C(=O)N1       2.99074    1.459550    1.062170   2.6942   67.22 -0.2596 -0.0251  0.2345  1075.0703  0.114240 -453.997699 -453.990232 -453.989288 -454.030192  28.113 -1547.011115 -1555.656934 -1563.953858 -1444.015553
43465    gdb_43466            O=C1CC2(CO2)C(=O)N1       3.03680    1.466580    1.065330   2.0054   63.60 -0.2688 -0.0348  0.2340  1055.7014  0.101380 -473.879165 -473.871802 -473.870858 -473.911572  27.411 -1484.900902 -1492.723429 -1500.427357 -1388.588938
43466    gdb_43467              N=C1NC(=N)C2CC1O2       2.66418    1.834500    1.290210   2.1989   73.21 -0.2512 -0.0107  0.2406   970.2675  0.127594 -434.066441 -434.059521 -434.058576 -434.097706  27.685 -1577.876401 -1587.754020 -1596.643312 -1467.372693
43467    gdb_43468              N=C1NC(=O)C2CC1C2       2.57296    1.813900    1.272210   1.2568   74.98 -0.2559 -0.0119  0.2440   991.9031  0.139997 -418.053971 -418.047070 -418.046126 -418.085216  27.880 -1718.655535 -1729.434257 -1738.917173 -1601.761903
43468    gdb_43469              N=C1NC(=O)C2CC1N2       2.61834    1.833420    1.286090   2.0251   71.38 -0.2462 -0.0151  0.2312   969.2110  0.128303 -434.084973 -434.078153 -434.077208 -434.116166  27.323 -1589.505397 -1599.445767 -1608.335060 -1478.956509
43469    gdb_43470              N=C1NC(=O)C2CC1O2       2.65582    1.845520    1.294110   1.7258   67.59 -0.2572 -0.0245  0.2327   950.3951  0.115486 -453.967696 -453.960937 -453.959993 -453.998896  26.646 -1528.183963 -1537.274058 -1545.570982 -1424.377032
43470    gdb_43471              N=C1OC(=O)C2CC1C2       2.55651    1.887140    1.303960   3.2038   70.54 -0.2726 -0.0179  0.2547   963.3817  0.127047 -437.926743 -437.919929 -437.918984 -437.958027  26.961 -1651.089758 -1661.034521 -1669.923813 -1540.958164
43471    gdb_43472              N=C1OC(=O)C2CC1N2       2.60085    1.908380    1.318700   3.8178   66.87 -0.2590 -0.0218  0.2372   940.6946  0.115333 -453.957085 -453.950355 -453.949410 -453.988311  26.395 -1521.525465 -1530.633758 -1538.930054 -1417.734849
43472    gdb_43473              N=C1OC(=O)C2CC1O2       2.63640    1.921340    1.326650   2.7921   63.15 -0.2724 -0.0320  0.2404   922.1419  0.102530 -473.839277 -473.832614 -473.831670 -473.870505  25.695 -1459.870823 -1468.132607 -1475.836535 -1362.819026
43473    gdb_43474              O=C1CC(=O)C2CC1C2       2.57721    1.705160    1.235670   2.8222   71.99 -0.2414 -0.0266  0.2148  1010.7382  0.137109 -421.863336 -421.856003 -421.855059 -421.895571  28.552 -1759.905466 -1770.413732 -1779.896648 -1643.993259
43474    gdb_43475     O=C1[CH-]C(=O)C2CC1[NH2+]2       2.61559    1.721690    1.249310   8.2953   74.76 -0.1904 -0.0064  0.1840   989.3015  0.127371 -437.865832 -437.858956 -437.858012 -437.897054  27.486 -1612.867557 -1622.773415 -1631.663335 -1502.697057
43475    gdb_43476              O=C1NC(=O)C2CC1C2       2.57368    1.821840    1.276510   2.7943   69.44 -0.2580 -0.0248  0.2332   971.8029  0.127773 -437.955581 -437.948813 -437.947869 -437.986784  26.928 -1669.185863 -1679.159491 -1688.049411 -1559.003440
43476    gdb_43477              O=C1NC(=O)C2CC1N2       2.61577    1.842160    1.290190   3.4133   65.85 -0.2535 -0.0284  0.2251   949.4477  0.116027 -453.985698 -453.979002 -453.978058 -454.016864  26.394 -1539.480380 -1548.610008 -1556.906932 -1435.652113
43477    gdb_43478              O=C1NC(=O)C2CC1O2       2.65034    1.854800    1.297940   2.4065   62.07 -0.2639 -0.0383  0.2256   930.8992  0.103208 -473.867567 -473.860931 -473.859986 -473.898739  25.719 -1477.623053 -1485.901779 -1493.605079 -1380.536115
43478    gdb_43479              N=C1NC(=O)C2CCC12       2.31129    1.896740    1.158290   0.8519   74.64 -0.2535 -0.0063  0.2472  1041.8015  0.138974 -418.057186 -418.049788 -418.048844 -418.089654  28.481 -1720.672976 -1731.139826 -1740.622742 -1604.546788
43479    gdb_43480              N=C1NC(=O)C2CCN12       2.44471    1.928340    1.175890   1.1151   71.21 -0.2359 -0.0061  0.2298  1008.7268  0.127546 -434.101074 -434.093906 -434.092962 -434.132936  27.620 -1599.608920 -1609.330917 -1618.220837 -1489.479835
43480    gdb_43481              N=C1NC(=O)C2CNC12       2.37889    1.914420    1.177150   1.3972   71.46 -0.2409 -0.0095  0.2315  1013.0865  0.127778 -434.093780 -434.086623 -434.085679 -434.125576  27.742 -1595.031869 -1604.760769 -1613.650689 -1484.861369
43481    gdb_43482              N=C1NC(=O)C2COC12       2.38661    1.937780    1.184460   0.9905   67.93 -0.2589 -0.0203  0.2386   992.2087  0.115134 -453.972578 -453.965512 -453.964568 -454.004488  26.747 -1531.247462 -1540.144912 -1548.441836 -1427.886062
43482    gdb_43483              N=C1NC(=O)C2OCC12       2.38133    1.935240    1.180560   2.0509   67.65 -0.2523 -0.0223  0.2300   994.0277  0.115143 -453.971501 -453.964415 -453.963471 -454.003475  26.772 -1530.571635 -1539.456535 -1547.753459 -1427.250395
43483    gdb_43484              N=C1NC(=O)N2CCC12       2.45998    1.927310    1.179350   1.5506   71.13 -0.2497  0.0010  0.2508  1007.5866  0.127693 -434.106471 -434.099297 -434.098353 -434.138354  27.545 -1602.995586 -1612.713818 -1621.603738 -1492.879679
43484    gdb_43485              N=C1OC(=O)C2CCC12       2.30360    1.967570    1.183710   2.8262   69.97 -0.2739 -0.0145  0.2594  1013.7113  0.126165 -437.931538 -437.924287 -437.923343 -437.964002  27.446 -1654.098664 -1663.769205 -1672.659125 -1544.707530
43485    gdb_43486              N=C1OC(=O)C2CNC12       2.38579    1.979230    1.205560   3.4901   66.78 -0.2536 -0.0173  0.2363   984.0263  0.114978 -453.967595 -453.960599 -453.959655 -453.999337  26.678 -1528.120584 -1537.061960 -1545.358884 -1424.653763
43486    gdb_43487              N=C1OC(=O)C2COC12       2.36258    2.022720    1.210460   2.2377   63.24 -0.2768 -0.0278  0.2489   964.5418  0.102318 -473.845419 -473.838496 -473.837552 -473.877317  25.709 -1463.724983 -1471.823615 -1479.527543 -1367.093617
43487    gdb_43488              N=C1OC(=O)C2NCC12       2.36252    1.989260    1.201360   3.5302   66.44 -0.2502 -0.0191  0.2311   985.3128  0.114975 -453.966442 -453.959408 -453.958464 -453.998302  26.712 -1527.397067 -1536.314597 -1544.611521 -1424.004291
43488    gdb_43489              N=C1OC(=O)C2OCC12       2.35910    2.018340    1.206100   2.7500   62.96 -0.2711 -0.0334  0.2376   966.4787  0.102273 -473.844234 -473.837269 -473.836324 -473.876265  25.765 -1462.981385 -1471.053661 -1478.756961 -1366.433478
43489    gdb_43490              N=C1OC(=O)N2CCC12       2.44539    1.993980    1.199500   3.2260   66.75 -0.2692 -0.0083  0.2609   982.8507  0.115053 -453.981040 -453.974074 -453.973130 -454.012829  26.331 -1536.557443 -1545.517644 -1553.814568 -1433.120114
43490    gdb_43491              O=C1CC(=O)C2CCC12       2.24999    1.821070    1.140990   2.6248   72.01 -0.2379 -0.0437  0.1942  1055.8237  0.136123 -421.862814 -421.855077 -421.854133 -421.896078  29.104 -1759.577907 -1769.832659 -1779.315575 -1644.311406
43491    gdb_43492              O=C1CC(=O)C2OCC12       2.31515    1.870830    1.181510   1.9677   65.21 -0.2454 -0.0580  0.1874   999.9745  0.112418 -457.778292 -457.770945 -457.770000 -457.810687  27.336 -1570.206358 -1578.928106 -1587.224402 -1467.509490
43492    gdb_43493              O=C1CC(=O)N2CCC12       2.35856    1.902450    1.163900   2.5835   69.45 -0.2418 -0.0437  0.1981  1018.4353  0.125420 -437.922339 -437.914992 -437.914048 -437.954564  27.780 -1648.326208 -1657.936509 -1666.826429 -1538.785100
43493    gdb_43494              O=C1NC(=O)C2CCC12       2.30432    1.913030    1.161070   2.1953   69.17 -0.2547 -0.0187  0.2360  1021.1770  0.126798 -437.959587 -437.952318 -437.951373 -437.992133  27.479 -1671.699664 -1681.358910 -1690.248202 -1562.359986
43494    gdb_43495              O=C1NC(=O)C2OCC12       2.38419    1.948030    1.186490   1.9995   62.37 -0.2579 -0.0350  0.2230   972.4318  0.102950 -473.872931 -473.866001 -473.865057 -473.904797  25.775 -1480.989011 -1489.083250 -1496.787178 -1384.337565
43495    gdb_43496              O=C1NC(=O)N2CCC12       2.45537    1.937400    1.181280   2.3358   65.84 -0.2544 -0.0141  0.2403   987.7274  0.115600 -454.008529 -454.001544 -454.000600 -454.040275  26.460 -1553.807038 -1562.755316 -1571.052240 -1450.342726
43496    gdb_43497             N=C1CC(=N)NC(=O)N1       1.97463    1.914360    0.993250   1.2002   71.71 -0.2678 -0.0272  0.2406  1115.2948  0.115745 -450.202179 -450.194558 -450.193614 -450.234790  28.781 -1514.449046 -1522.997601 -1531.294525 -1411.167340
43497    gdb_43498             N=C1CC(=N)OC(=O)N1       2.05631    1.918960    1.026160   1.5801   67.40 -0.2809 -0.0351  0.2459  1078.0232  0.102760 -470.072738 -470.065276 -470.064332 -470.105286  27.715 -1445.494592 -1453.254368 -1460.958296 -1348.910917
43498    gdb_43499             N=C1CC(=O)CC(=O)N1       1.91569    1.868780    0.995630   2.0801   69.75 -0.2583 -0.0385  0.2197  1119.7309  0.113594 -454.018536 -454.010760 -454.009816 -454.051607  28.827 -1560.086520 -1568.538439 -1576.835363 -1457.453658
43499    gdb_43500             N=C1CC(=O)NC(=O)N1       2.00199    1.890520    0.986350   1.7943   66.45 -0.2701 -0.0382  0.2319  1099.9776  0.103426 -470.104960 -470.097451 -470.096507 -470.137675  27.826 -1465.714187 -1473.444470 -1481.148398 -1369.235306
43500    gdb_43501             N=C1CC(=O)NC(=O)O1       2.07386    1.909070    1.023080   0.7653   62.24 -0.2846 -0.0466  0.2380  1060.2704  0.090467 -489.974766 -489.967444 -489.966500 -490.007264  26.759 -1396.287219 -1403.246293 -1410.357225 -1306.409732
43501    gdb_43502             C1C(=O)CC(=O)NC1=O       1.89987    1.892390    0.997030   1.9989   64.57 -0.2616 -0.0451  0.2164  1099.4745  0.101323 -473.921021 -473.913398 -473.912454 -473.953942  27.894 -1511.165919 -1518.825294 -1526.529222 -1415.176495
43502    gdb_43503              N=C1NC(=CC1=O)C#C       4.02321    1.149990    0.894350   4.8016   81.69 -0.2366 -0.0981  0.1385  1191.6464  0.089061 -415.616183 -415.608277 -415.607333 -415.648859  29.181 -1444.624864 -1451.218729 -1458.329661 -1355.371122
43503    gdb_43504              N=C1NC(=CC1=O)C#N       4.00525    1.152490    0.894970   0.7318   73.96 -0.2605 -0.1221  0.1384  1165.1500  0.078516 -431.713547 -431.705969 -431.705025 -431.746023  27.272 -1357.117479 -1363.027987 -1369.545923 -1274.115609
43504    gdb_43505            C#CC1=CC(=O)C(=O)C1       3.82884    1.108750    0.864360   5.4862   79.77 -0.2377 -0.1077  0.1300  1223.4024  0.087766 -419.436850 -419.429032 -419.428088 -419.469587  28.678 -1492.966903 -1499.616616 -1506.727548 -1404.111628
43505    gdb_43506            C1C(=CC(=O)C1=O)C#N       3.81778    1.109900    0.864510   1.2017   71.38 -0.2589 -0.1319  0.1269  1196.9271  0.077291 -435.535350 -435.527856 -435.526911 -435.567934  26.733 -1406.172368 -1412.136213 -1418.653522 -1323.598459
43506    gdb_43507            C#CC1=CC(=O)C(=O)N1       3.89108    1.157730    0.892260   6.3287   75.97 -0.2457 -0.1094  0.1363  1176.4135  0.076561 -435.505144 -435.497397 -435.496452 -435.537649  28.400 -1387.217831 -1393.022917 -1399.540225 -1304.594349
43507    gdb_43508             N=C1CC(=O)C(N1)C#N       2.48788    1.446050    1.026120   3.2272   68.86 -0.2633 -0.0615  0.2018  1113.0503  0.101137 -432.905034 -432.896952 -432.896008 -432.938796  29.078 -1476.934675 -1484.306024 -1492.009952 -1381.368820
43508    gdb_43509             N=C1CC(=O)C(O1)C#C       2.50422    1.470850    1.043630   1.3510   69.88 -0.2632 -0.0512  0.2120  1108.0502  0.099063 -436.677983 -436.669825 -436.668881 -436.711791  29.656 -1495.333239 -1502.657524 -1510.361452 -1400.156439
43509    gdb_43510             N=C1CC(C#C)C(=O)N1       2.97220    1.297010    0.948330   0.8308   74.59 -0.2596 -0.0141  0.2454  1178.4669  0.113052 -416.829970 -416.821877 -416.820932 -416.863225  30.207 -1578.435511 -1586.689137 -1594.985433 -1476.174134
43510    gdb_43511             N=C1CC(C#C)C(=O)O1       3.14701    1.296320    0.955030   2.1728   69.67 -0.2777 -0.0224  0.2553  1154.2121  0.100269 -436.703683 -436.695779 -436.694834 -436.736724  29.114 -1511.460221 -1518.943893 -1526.647193 -1415.802121
43511    gdb_43512             N=C1CC(C#N)C(=O)N1       2.95898    1.310120    0.955370   4.2940   69.49 -0.2813 -0.0315  0.2497  1149.0929  0.102769 -432.935017 -432.927295 -432.926351 -432.968085  28.133 -1495.749278 -1503.346529 -1511.050457 -1399.747931
43512    gdb_43513             N=C1NC(=N)C(O1)C#C       2.65416    1.479060    1.039660   0.5897   72.52 -0.2527 -0.0030  0.2497  1102.8107  0.101189 -432.858103 -432.850127 -432.849183 -432.891137  29.688 -1447.485050 -1454.922915 -1462.626843 -1351.462368
43513    gdb_43514             N=C1NC(=O)C(O1)C#C       2.69321    1.474590    1.039780   1.3147   67.61 -0.2702 -0.0183  0.2519  1084.7812  0.089171 -452.761030 -452.753293 -452.752349 -452.793790  28.515 -1398.841808 -1405.541094 -1412.652026 -1309.384752
43514    gdb_43515               N=C1NC(=O)CC1C#C       2.94195    1.297050    0.948780   0.4930   74.01 -0.2591 -0.0132  0.2460  1174.3406  0.112988 -416.829342 -416.821240 -416.820296 -416.862750  30.225 -1578.041435 -1586.289414 -1594.586338 -1475.876068
43515    gdb_43516               N=C1NC(=O)CC1C#N       2.92509    1.312810    0.959280   3.5598   69.04 -0.2789 -0.0294  0.2495  1142.8867  0.102722 -432.934973 -432.927242 -432.926298 -432.968207  28.149 -1495.721667 -1503.313271 -1511.017199 -1399.824487
43516    gdb_43517               N=C1NC(=O)NC1C#C       2.54834    1.481640    1.047850   0.9906   70.11 -0.2619 -0.0036  0.2584  1096.8384  0.101774 -432.887902 -432.879882 -432.878938 -432.920850  29.899 -1466.184191 -1473.594445 -1481.298373 -1370.107543
43517    gdb_43518               N=C1NC(=O)OC1C#C       2.67621    1.477380    1.040210   2.4484   66.65 -0.2791 -0.0143  0.2648  1082.1984  0.089242 -452.762918 -452.755157 -452.754213 -452.795788  28.473 -1400.026545 -1406.710771 -1413.821703 -1310.638515
43518    gdb_43519             N=C1NC(C#C)C(=O)N1       2.53997    1.487560    1.052740   0.7594   70.89 -0.2467 -0.0112  0.2355  1097.4393  0.101686 -432.882466 -432.874466 -432.873521 -432.915325  29.961 -1462.773052 -1470.195856 -1477.899157 -1366.640556
43519    gdb_43520       N=C1NC(=[NH2+])N[C-]1C#N       2.88108    1.317350    0.905120  11.8653   80.50 -0.1600 -0.0103  0.1497  1191.8953  0.102266 -429.057315 -429.048798 -429.047854 -429.090348  31.550 -1411.617264 -1418.715018 -1426.418946 -1315.233764
43520    gdb_43521               N=C1OC(=O)CC1C#C       2.44502    1.492840    1.086840   2.1578   68.91 -0.2798 -0.0202  0.2596  1086.3732  0.100342 -436.702956 -436.695063 -436.694119 -436.736183  29.038 -1511.004021 -1518.494596 -1526.198524 -1415.462639
43521    gdb_43522               N=C1OC(=O)CC1C#N       3.08433    1.308760    0.960790   2.3780   64.29 -0.3005 -0.0382  0.2623  1122.4590  0.089851 -452.807428 -452.799861 -452.798917 -452.840454  27.115 -1427.956970 -1434.762933 -1441.873865 -1338.666832
43522    gdb_43523               N=C1OC(=O)NC1C#C       2.61814    1.487580    1.057940   2.9048   65.74 -0.2838 -0.0135  0.2703  1075.1406  0.089255 -452.763164 -452.755389 -452.754444 -452.796021  28.524 -1400.180912 -1406.856353 -1413.966657 -1310.784725
43523    gdb_43524               N=C1OC(=O)OC1C#C       2.71908    1.495800    1.056770   2.6164   62.30 -0.2962 -0.0255  0.2706  1057.3158  0.076656 -472.636146 -472.628630 -472.627686 -472.668897  27.111 -1332.746912 -1338.696325 -1345.214261 -1250.021773
43524    gdb_43525             O=C1CC(=O)C(N1)C#C       2.55036    1.411610    1.009640   2.0881   68.67 -0.2532 -0.0474  0.2058  1124.9907  0.099548 -436.706106 -436.697872 -436.696928 -436.739984  29.977 -1512.980675 -1520.257269 -1527.961197 -1417.847800
43525    gdb_43526             O=C1CC(C#C)C(=O)C1       2.22955    1.493680    1.093150   1.3778   71.15 -0.2475 -0.0508  0.1967  1106.8412  0.110152 -420.636905 -420.628520 -420.627576 -420.670836  30.774 -1618.160596 -1626.231617 -1634.528541 -1516.683605
43526    gdb_43527             O=C1CC(C#C)C(=O)N1       2.93107    1.307390    0.959570   1.4538   68.94 -0.2629 -0.0269  0.2360  1150.8858  0.100864 -436.732449 -436.724516 -436.723571 -436.765692  29.188 -1529.511144 -1536.976619 -1544.679919 -1433.979802
43527    gdb_43528              N=C1NC(C#C)C11CN1       2.67873    1.433260    1.053450   2.0142   78.25 -0.2427  0.0179  0.2606  1127.5366  0.123943 -396.852796 -396.844400 -396.843456 -396.885778  31.742 -1580.488093 -1589.440136 -1598.330056 -1471.317842
43528    gdb_43529              N=C1NC(C#C)C11CO1       2.65453    1.445490    1.053330   3.1614   74.59 -0.2469  0.0086  0.2556  1113.2078  0.110965 -416.729541 -416.721225 -416.720281 -416.762508  31.103 -1515.415410 -1523.529101 -1531.826025 -1412.973310
43529    gdb_43530              N=C1NC(C#N)C11CN1       2.66633    1.448960    1.061510   3.2250   72.97 -0.2616  0.0011  0.2627  1098.8358  0.113583 -412.958208 -412.950172 -412.949228 -412.991004  29.706 -1498.030900 -1506.319667 -1514.616591 -1395.121307
43530    gdb_43531              N=C1NC(C#N)C11CO1       2.64402    1.461410    1.061740   2.4263   69.39 -0.2670 -0.0088  0.2582  1084.3976  0.100585 -432.834332 -432.826373 -432.825429 -432.867111  29.078 -1432.568534 -1440.017066 -1447.720994 -1336.385837
43531    gdb_43532              N=C1OC(C#C)C11CC1       2.49010    1.506430    1.093540   2.5407   77.43 -0.2632  0.0064  0.2697  1112.2031  0.123011 -400.695022 -400.686766 -400.685822 -400.727986  31.177 -1642.358598 -1651.399120 -1660.289040 -1533.537242
43532    gdb_43533              N=C1OC(C#C)C11CN1       2.56076    1.495920    1.087380   1.4101   74.09 -0.2608  0.0029  0.2637  1095.6990  0.111814 -416.735411 -416.727318 -416.726374 -416.768260  30.238 -1519.098888 -1527.352513 -1535.649437 -1416.582742
43533    gdb_43534              N=C1OC(C#C)C11CO1       2.54114    1.509140    1.086280   2.7546   70.46 -0.2717 -0.0058  0.2659  1081.3575  0.098883 -436.611927 -436.603942 -436.602998 -436.644721  29.536 -1453.882505 -1461.315349 -1469.019277 -1358.069411
43534    gdb_43535              N=C1OC(C#N)C11CC1       2.48309    1.522840    1.101110   2.9995   72.13 -0.2832 -0.0150  0.2682  1084.8437  0.112575 -416.798345 -416.790435 -416.789490 -416.831133  29.197 -1558.590539 -1566.958999 -1575.255295 -1456.036116
43535    gdb_43536              N=C1OC(C#N)C11CN1       2.55115    1.512530    1.094770   2.5455   68.86 -0.2805 -0.0185  0.2620  1068.3300  0.101341 -432.838154 -432.830412 -432.829468 -432.870808  28.260 -1434.966873 -1442.551575 -1450.255503 -1338.705738
43536    gdb_43537              N=C1OC(C#N)C11CO1       2.53493    1.525290    1.093950   1.1287   65.30 -0.2975 -0.0263  0.2712  1053.8948  0.088394 -452.713996 -452.706357 -452.705413 -452.746601  27.571 -1369.327549 -1376.088331 -1383.199263 -1279.773230
43537    gdb_43538              O=C1CC(C#C)C11CC1       2.55738    1.428060    1.056960   2.3867   80.10 -0.2420 -0.0237  0.2183  1144.7265  0.133784 -384.653448 -384.644837 -384.643893 -384.687004  32.417 -1764.874710 -1774.581647 -1784.064563 -1650.047466
43538    gdb_43539              O=C1CC(C#C)C11CN1       2.65360    1.418800    1.047020   1.3843   76.81 -0.2475 -0.0371  0.2104  1128.5913  0.122610 -400.693155 -400.684729 -400.683784 -400.726478  31.441 -1641.187039 -1650.120884 -1659.010177 -1532.590959
43539    gdb_43540              O=C1CC(C#C)C11CO1       2.65719    1.423530    1.042170   2.8156   72.71 -0.2475 -0.0464  0.2011  1115.7705  0.109697 -420.569544 -420.561222 -420.560278 -420.602802  30.780 -1575.890962 -1584.001516 -1592.298440 -1473.991658
43540    gdb_43541              O=C1CC(C#N)C11CC1       2.54844    1.443820    1.064590   2.6067   74.90 -0.2594 -0.0393  0.2200  1116.4200  0.123592 -400.760586 -400.752361 -400.751417 -400.793926  30.265 -1683.500598 -1692.560573 -1701.450493 -1574.915186
43541    gdb_43542              O=C1CC(C#N)C11CN1       2.63992    1.434870    1.054830   2.1401   71.71 -0.2674 -0.0531  0.2143  1100.1227  0.112378 -416.799867 -416.791824 -416.790880 -416.832986  29.303 -1559.545608 -1567.830609 -1576.127533 -1457.198890
43542    gdb_43543              O=C1CC(C#N)C11CO1       2.64299    1.440210    1.050610   1.0391   67.70 -0.2685 -0.0631  0.2054  1087.0755  0.099444 -436.675529 -436.667585 -436.666641 -436.708590  28.657 -1493.793332 -1501.251904 -1508.955832 -1398.147783
43543    gdb_43544              O=C1NC(C#C)C11CC1       2.46921    1.485120    1.095710   3.2900   76.43 -0.2512  0.0163  0.2675  1111.3459  0.123002 -400.718124 -400.709606 -400.708662 -400.751456  31.745 -1656.855311 -1665.731426 -1674.621346 -1548.264878
43544    gdb_43545              O=C1NC(C#C)C11CN1       2.54960    1.469690    1.083340   2.3637   73.03 -0.2520  0.0092  0.2612  1097.5361  0.111785 -416.758430 -416.750047 -416.749103 -416.791744  30.826 -1533.543517 -1541.615165 -1549.912089 -1431.319164
43545    gdb_43546              O=C1NC(C#C)C11CO1       2.51926    1.483950    1.083020   3.8372   69.23 -0.2527 -0.0011  0.2517  1083.2623  0.098960 -436.635390 -436.627165 -436.626220 -436.668501  30.088 -1468.605748 -1475.887990 -1483.591291 -1372.991575
43546    gdb_43547              O=C1OC(C#C)C11CC1       2.48982    1.512940    1.096310   4.2381   72.18 -0.2732  0.0007  0.2739  1092.3063  0.111128 -420.599438 -420.591351 -420.590407 -420.632314  30.058 -1594.649716 -1602.907735 -1611.204659 -1492.510704
43547    gdb_43548              O=C1OC(C#C)C11CN1       2.55195    1.504570    1.090390   3.0497   68.92 -0.2719 -0.0121  0.2597  1075.8488  0.099868 -436.638447 -436.630522 -436.629578 -436.671203  29.132 -1470.524043 -1477.994538 -1485.698466 -1374.687104
43548    gdb_43549              O=C1OC(C#C)C11CO1       2.53757    1.515830    1.087630   4.0275   65.13 -0.2747 -0.0238  0.2509  1062.1243  0.086949 -456.514552 -456.506729 -456.505785 -456.547258  28.450 -1405.049754 -1411.695702 -1418.806634 -1315.919003
43549    gdb_43550              O=C1OC(C#N)C11CC1       2.48436    1.529380    1.103220   4.1480   67.03 -0.2958 -0.0207  0.2752  1065.3432  0.100700 -436.701942 -436.694203 -436.693259 -436.734633  28.076 -1510.367727 -1517.954939 -1525.658867 -1414.490000
43550    gdb_43551              O=C1OC(C#N)C11CN1       2.54407    1.521670    1.097470   3.1099   63.85 -0.2948 -0.0323  0.2625  1048.6769  0.089398 -452.740324 -452.732748 -452.731803 -452.772887  27.164 -1385.848606 -1392.648921 -1399.759226 -1296.267932
43551    gdb_43552              O=C1OC(C#N)C11CO1       2.53337    1.532140    1.094760   2.3061   60.15 -0.3014 -0.0444  0.2570  1035.0006  0.076465 -472.615680 -472.608202 -472.607258 -472.648193  26.495 -1319.904313 -1325.877571 -1332.395507 -1237.029827
43552    gdb_43553               N=C1NC(C#C)C1C#N       2.33929    1.532330    1.021060   5.7545   74.65 -0.2593  0.0021  0.2614  1118.4779  0.100046 -395.690152 -395.681659 -395.680715 -395.723715  30.782 -1478.770139 -1485.884209 -1493.588137 -1383.335433
43553    gdb_43554               N=C1NC(C#N)C1C#C       2.29598    1.545200    1.019960   3.2759   74.47 -0.2613 -0.0017  0.2596  1117.8129  0.099947 -395.689233 -395.680725 -395.679780 -395.722785  30.855 -1478.193458 -1485.298115 -1493.001416 -1382.751850
43554    gdb_43555               N=C1NC(C#N)C1C#N       2.32003    1.547760    1.023960   6.6902   69.56 -0.2793 -0.0193  0.2600  1095.1941  0.089581 -411.791658 -411.783498 -411.782553 -411.825056  28.844 -1393.861896 -1400.295746 -1407.406051 -1304.701025
43555    gdb_43556               N=C1OC(C#C)C1C#C       2.14616    1.636840    1.051360   2.3244   74.87 -0.2693  0.0022  0.2715  1109.1053  0.098321 -399.466776 -399.458285 -399.457341 -399.500251  31.243 -1499.474799 -1506.590751 -1514.294679 -1404.345062
43556    gdb_43557               N=C1OC(C#C)C1C#N       2.19941    1.639040    1.063030   3.9713   70.11 -0.2918 -0.0140  0.2777  1079.6753  0.088002 -415.570912 -415.562790 -415.561846 -415.604191  29.156 -1416.216904 -1422.675227 -1429.786159 -1327.341550
43557    gdb_43558               N=C1OC(C#N)C1C#C       2.16465    1.652450    1.061390   2.6622   69.80 -0.2851 -0.0194  0.2657  1080.3200  0.087869 -415.568827 -415.560678 -415.559734 -415.602133  29.250 -1414.908548 -1421.349928 -1428.460860 -1326.050136
43558    gdb_43559               N=C1OC(C#N)C1C#N       2.18412    1.655290    1.064390   5.1978   65.09 -0.3164 -0.0371  0.2793  1058.3399  0.077431 -431.669526 -431.661721 -431.660777 -431.702647  27.285 -1329.493906 -1335.261968 -1341.779904 -1246.896779
43559    gdb_43560               O=C1CC(C#C)C1C#C       1.97953    1.657060    1.060770   2.4177   77.58 -0.2452 -0.0330  0.2122  1128.3831  0.108943 -383.423155 -383.414312 -383.413368 -383.457271  32.607 -1620.706400 -1628.490649 -1636.787573 -1519.601522
43560    gdb_43561               O=C1CC(C#C)C1C#N       2.02867    1.654180    1.068390   4.9505   72.51 -0.2720 -0.0526  0.2194  1100.8537  0.098702 -399.528275 -399.519810 -399.518865 -399.562238  30.459 -1538.065975 -1545.198242 -1552.901542 -1443.242462
43561    gdb_43562               O=C1CC(C#N)C1C#C       2.06885    1.627940    1.047360   3.3581   72.64 -0.2608 -0.0500  0.2107  1108.2114  0.098654 -399.528994 -399.520499 -399.519554 -399.563153  30.484 -1538.517154 -1545.630596 -1553.333896 -1443.816633
43562    gdb_43563               O=C1CC(C#N)C1C#N       2.10310    1.617820    1.044320   6.2085   67.69 -0.2907 -0.0704  0.2203  1089.0256  0.088264 -415.630939 -415.622775 -415.621831 -415.665213  28.472 -1453.884387 -1460.316354 -1467.427286 -1365.633404
43563    gdb_43564               O=C1NC(C#C)C1C#C       2.16692    1.594250    1.041510   3.3870   74.36 -0.2498  0.0114  0.2612  1112.8704  0.098326 -399.492133 -399.483411 -399.482467 -399.525960  31.841 -1515.386544 -1522.357542 -1530.061470 -1420.477691
43564    gdb_43565               O=C1OC(C#C)C1C#C       2.14284    1.643400    1.053460   3.7523   69.83 -0.2694 -0.0060  0.2634  1089.6599  0.086363 -419.371077 -419.362755 -419.361811 -419.404436  30.175 -1451.693753 -1458.027202 -1465.138134 -1363.228790
43565    gdb_43566               O=C1OC(C#C)C1C#N       2.18978    1.645870    1.064180   4.2113   65.15 -0.2983 -0.0269  0.2714  1061.3270  0.076038 -435.473900 -435.465949 -435.465005 -435.507060  28.093 -1367.611940 -1373.289014 -1379.806950 -1285.399476
43566    gdb_43567               O=C1OC(C#N)C1C#C       2.16826    1.655610    1.062350   3.5186   64.90 -0.2876 -0.0259  0.2617  1061.4642  0.075916 -435.472099 -435.464119 -435.463175 -435.505287  28.180 -1366.481796 -1372.140672 -1378.658608 -1284.286902
43567    gdb_43568              N=C1NC(C#C)C2OC12       3.32020    1.362390    1.114740   3.3185   73.15 -0.2396  0.0119  0.2516  1071.5984  0.112760 -416.755911 -416.748140 -416.747196 -416.788269  29.651 -1531.962822 -1540.418506 -1548.715430 -1429.138570
43568    gdb_43569              N=C1NC(C#N)C2OC12       3.33487    1.373990    1.121760   3.7185   68.00 -0.2589 -0.0041  0.2548  1043.2868  0.102303 -432.860419 -432.852970 -432.852026 -432.892640  27.698 -1448.938361 -1456.706923 -1464.410851 -1352.405514
43569    gdb_43570              N=C1OC(C#C)C2CC12       3.27374    1.368760    1.094080   3.0578   76.51 -0.2601  0.0151  0.2752  1094.0240  0.124667 -400.717002 -400.709330 -400.708386 -400.749302  29.708 -1656.151246 -1665.558233 -1674.448153 -1546.913224
43570    gdb_43571              N=C1OC(C#C)C2CN12       3.38823    1.384230    1.130450   3.9031   72.64 -0.2591  0.0102  0.2692  1057.8476  0.112808 -416.753589 -416.746040 -416.745096 -416.785940  28.736 -1530.505746 -1539.100737 -1547.397661 -1427.677101
43571    gdb_43572              N=C1OC(C#C)C2NC12       3.34156    1.378880    1.103880   3.5781   73.35 -0.2556  0.0092  0.2648  1072.7983  0.113114 -416.752157 -416.744616 -416.743672 -416.784347  28.936 -1529.607153 -1538.207164 -1546.504088 -1426.677480
43572    gdb_43573              N=C1OC(C#C)C2OC12       3.41483    1.386710    1.115640   3.1272   69.56 -0.2735 -0.0045  0.2690  1050.8503  0.100322 -436.633326 -436.625880 -436.624935 -436.665498  28.128 -1467.310570 -1475.081641 -1482.784942 -1371.107165
43573    gdb_43574              N=C1OC(C#N)C2CC12       3.27020    1.382240    1.102860   3.2519   71.25 -0.2788 -0.0043  0.2745  1064.7907  0.114230 -416.821358 -416.814027 -416.813083 -416.853496  27.728 -1573.031404 -1581.763191 -1590.060115 -1470.069099
43574    gdb_43575              N=C1OC(C#N)C2CN12       3.37191    1.401050    1.142110   2.1756   67.56 -0.2785 -0.0117  0.2668  1027.9342  0.102324 -432.856674 -432.849460 -432.848516 -432.888858  26.789 -1446.588340 -1454.504366 -1462.208294 -1350.032275
43575    gdb_43576              N=C1OC(C#N)C2NC12       3.34481    1.394230    1.115750   4.6158   68.08 -0.2730 -0.0086  0.2644  1041.9643  0.102686 -432.856426 -432.849234 -432.848290 -432.888430  26.948 -1446.432718 -1454.362549 -1462.066477 -1349.763701
43576    gdb_43577              N=C1OC(C#N)C2OC12       3.41525    1.400730    1.124720   4.1681   64.36 -0.2920 -0.0228  0.2692  1021.9652  0.089873 -452.736076 -452.728976 -452.728032 -452.768061  26.155 -1383.182948 -1390.281958 -1397.392890 -1293.239573
43577    gdb_43578              O=C1CC(C#C)C2CC12       3.42328    1.240710    1.013330   2.7246   78.21 -0.2410 -0.0160  0.2250  1157.5893  0.135935 -384.676720 -384.668814 -384.667870 -384.709247  30.785 -1779.478100 -1789.627430 -1799.110346 -1664.005148
43578    gdb_43579              O=C1CC(C#C)C2CN12       3.52187    1.261390    1.050640   3.5112   74.12 -0.2525 -0.0148  0.2377  1118.2972  0.124063 -400.718764 -400.710913 -400.709969 -400.751598  29.890 -1657.256917 -1666.551580 -1675.441500 -1548.353985
43579    gdb_43580              O=C1CC(C#C)C2NC12       3.55715    1.241250    1.016450   3.0717   74.94 -0.2395 -0.0240  0.2155  1138.3813  0.124387 -400.714047 -400.706256 -400.705312 -400.746478  30.040 -1654.296957 -1663.629270 -1672.519190 -1545.141139
43580    gdb_43581              O=C1CC(C#C)C2OC12       3.64860    1.245970    1.025080   2.5401   71.12 -0.2503 -0.0381  0.2122  1117.5258  0.111580 -420.595128 -420.587419 -420.586475 -420.627586  29.233 -1591.945152 -1600.440369 -1608.737293 -1489.543841
43581    gdb_43582              O=C1CC(C#C)N2CC12       3.58621    1.271260    1.046540   2.0567   74.94 -0.2459 -0.0298  0.2161  1114.9544  0.123920 -400.708635 -400.700875 -400.699931 -400.741014  29.945 -1650.900878 -1660.252645 -1669.142565 -1541.712429
43582    gdb_43583              O=C1CC(C#N)C2CC12       3.42094    1.249790    1.019040   2.5292   72.94 -0.2579 -0.0313  0.2266  1128.2609  0.125679 -400.784012 -400.776470 -400.775526 -400.816368  28.689 -1698.200624 -1707.689187 -1716.579107 -1588.997743
43583    gdb_43584              O=C1CC(C#N)C2CN12       3.49931    1.275380    1.060200   1.6008   69.10 -0.2713 -0.0299  0.2415  1087.6020  0.113763 -416.824999 -416.817503 -416.816559 -416.857721  27.809 -1575.316164 -1583.944413 -1592.241337 -1472.720325
43584    gdb_43585              O=C1CC(C#N)C2NC12       3.56357    1.250120    1.022830   3.6440   69.63 -0.2555 -0.0394  0.2161  1108.5009  0.114113 -416.821127 -416.813700 -416.812756 -416.853385  27.952 -1572.886449 -1581.557996 -1589.854920 -1469.999446
43585    gdb_43586              O=C1CC(C#N)C2OC12       3.64771    1.254450    1.030110   3.1579   65.90 -0.2674 -0.0541  0.2133  1088.9922  0.101299 -436.700845 -436.693501 -436.692556 -436.733122  27.153 -1509.679350 -1517.514427 -1525.217728 -1413.541834
43586    gdb_43587              O=C1CC(C#N)N2CC12       3.58484    1.280850    1.052710   1.6318   69.69 -0.2656 -0.0457  0.2198  1086.3999  0.113579 -416.813984 -416.806575 -416.805631 -416.846197  27.909 -1568.404152 -1577.086994 -1585.383918 -1465.488911
43587    gdb_43588              O=C1NC(C#C)C2CC12       3.26777    1.327900    1.076080   3.5685   74.64 -0.2442  0.0233  0.2674  1103.3910  0.125009 -400.742611 -400.734789 -400.733844 -400.775161  30.117 -1672.221124 -1681.533985 -1690.423277 -1563.139979
43588    gdb_43589              O=C1NC(C#C)C2CN12       3.31679    1.359810    1.127310   4.5426   70.85 -0.2600  0.0179  0.2779  1059.9976  0.113223 -416.782849 -416.775138 -416.774194 -416.815432  29.175 -1548.866660 -1557.359994 -1565.656918 -1446.183597
43589    gdb_43590              O=C1NC(C#C)C2NC12       3.28547    1.348930    1.096070   3.9938   71.33 -0.2397  0.0157  0.2554  1077.2499  0.113499 -416.777531 -416.769858 -416.768913 -416.809865  29.350 -1545.529567 -1554.046746 -1562.343043 -1442.690254
43590    gdb_43591              O=C1NC(C#C)C2OC12       3.33855    1.360250    1.109690   3.7982   67.53 -0.2516 -0.0002  0.2514  1054.4505  0.100699 -436.658374 -436.650796 -436.649851 -436.690678  28.555 -1483.028415 -1490.716655 -1498.419956 -1386.907842
43591    gdb_43592              O=C1NC(C#N)C2CN12       3.35222    1.365310    1.128310   2.5546   65.94 -0.2792 -0.0027  0.2766  1034.3071  0.102752 -432.887089 -432.879709 -432.878765 -432.919513  27.219 -1465.674026 -1473.485886 -1481.189814 -1369.268564
43592    gdb_43593              O=C1OC(C#C)C2CC12       3.27364    1.374540    1.103620   4.4359   70.91 -0.2688  0.0032  0.2720  1070.3434  0.112563 -420.618420 -420.610911 -420.609967 -420.650612  28.702 -1606.561092 -1615.181811 -1623.478735 -1503.992863
43593    gdb_43594              O=C1OC(C#C)C2CN12       3.36751    1.394510    1.143380   4.8918   67.15 -0.2779  0.0049  0.2828  1033.7918  0.100787 -436.657470 -436.650092 -436.649148 -436.689667  27.692 -1482.461147 -1490.274889 -1497.978817 -1386.273430
43594    gdb_43595              O=C1OC(C#C)C2NC12       3.34040    1.384000    1.111830   5.0655   67.71 -0.2586 -0.0063  0.2523  1050.1695  0.100948 -436.652042 -436.644652 -436.643708 -436.684136  27.970 -1479.055028 -1486.861240 -1494.565168 -1382.802678
43595    gdb_43596              O=C1OC(C#C)C2OC12       3.41098    1.392270    1.123310   4.1956   63.96 -0.2724 -0.0220  0.2504  1028.5873  0.088139 -456.531897 -456.524597 -456.523653 -456.563982  27.174 -1415.933898 -1422.908033 -1430.018965 -1326.413464
43596    gdb_43597              O=C1OC(C#N)C2CC12       3.27448    1.387560    1.112070   4.6465   65.78 -0.2885 -0.0156  0.2729  1041.5765  0.102110 -436.722004 -436.714834 -436.713890 -436.754028  26.737 -1522.956813 -1530.901077 -1538.605005 -1426.660537
43597    gdb_43598              O=C1OC(C#N)C2CN12       3.36295    1.409080    1.152980   3.7396   62.20 -0.3009 -0.0177  0.2832  1005.1666  0.090301 -452.759628 -452.752587 -452.751643 -452.791644  25.754 -1397.962040 -1405.098073 -1412.209004 -1308.038118
43598    gdb_43599              O=C1OC(C#N)C2NC12       3.35030    1.398210    1.122760   5.8699   62.58 -0.2769 -0.0247  0.2523  1020.0690  0.090512 -452.755440 -452.748398 -452.747454 -452.787343  25.996 -1395.334032 -1402.469437 -1409.580369 -1305.339202
43599    gdb_43600              O=C1OC(C#N)C2OC12       3.41795    1.405310    1.131500   4.9809   58.90 -0.2924 -0.0414  0.2510  1000.3959  0.077680 -472.633667 -472.626713 -472.625768 -472.665559  25.216 -1331.191318 -1337.493390 -1344.010699 -1247.927148
43600    gdb_43601             N=C1CC(N1)(C#C)C#C       2.40271    1.394790    1.023280   2.5263   80.64 -0.2449  0.0031  0.2480  1162.7996  0.109892 -379.583930 -379.575146 -379.574202 -379.617286  33.352 -1560.719049 -1568.539694 -1576.836618 -1458.777075
43601    gdb_43602             N=C1CC(N1)(C#C)C#N       2.41847    1.396850    1.027520   3.5731   75.30 -0.2639 -0.0173  0.2466  1138.3113  0.099556 -395.688350 -395.679917 -395.678973 -395.721539  31.277 -1477.639368 -1484.791088 -1492.495016 -1381.969973
43602    gdb_43603             N=C1CC(N1)(C#N)C#N       2.44236    1.398310    1.032760   2.4814   70.28 -0.2829 -0.0397  0.2432  1114.4202  0.088974 -411.789013 -411.780870 -411.779926 -411.822091  29.422 -1392.202135 -1398.646652 -1405.757584 -1302.840461
43603    gdb_43604             N=C1CC(O1)(C#C)C#C       2.37452    1.452850    1.048090   2.4433   76.90 -0.2726 -0.0185  0.2541  1130.2399  0.097713 -399.467005 -399.458511 -399.457567 -399.500212  31.858 -1499.618498 -1506.732568 -1514.436496 -1404.320589
43604    gdb_43605             N=C1CC(O1)(C#C)C#N       2.41040    1.449390    1.053250   3.2548   71.60 -0.2937 -0.0392  0.2545  1105.9917  0.087257 -415.568959 -415.560801 -415.559857 -415.602001  29.854 -1414.991379 -1421.427112 -1428.538044 -1325.967305
43605    gdb_43606             N=C1CC(O1)(C#N)C#N       2.42465    1.454280    1.058670   2.4273   66.36 -0.3159 -0.0621  0.2538  1081.8616  0.076639 -431.667173 -431.659324 -431.658380 -431.700054  27.993 -1328.017377 -1333.757829 -1340.275765 -1245.269648
43606    gdb_43607             C#CC1(CC(=O)C1)C#C       2.31642    1.368160    1.003970   2.0082   78.03 -0.2507 -0.0328  0.2179  1174.0278  0.108166 -383.421864 -383.412922 -383.411978 -383.457009  33.305 -1619.896286 -1627.618411 -1635.915335 -1519.437115
43607    gdb_43608             C#CC1(CC(=O)C1)C#N       2.34911    1.368500    1.010360   2.5888   72.86 -0.2697 -0.0485  0.2213  1147.3662  0.097973 -399.527101 -399.518568 -399.517624 -399.561133  31.156 -1537.329279 -1544.418876 -1552.122804 -1442.549065
43608    gdb_43609             C1C(=O)CC1(C#N)C#N       2.36501    1.369400    1.014720   2.0156   67.85 -0.2884 -0.0655  0.2229  1124.2416  0.087520 -415.628940 -415.620735 -415.619791 -415.662936  29.171 -1452.629997 -1459.036236 -1466.147168 -1364.204566
43609    gdb_43610             C#CC1(CC(=O)N1)C#C       2.39203    1.393890    1.018080   3.2247   75.35 -0.2567  0.0000  0.2567  1145.4960  0.097651 -399.490418 -399.481667 -399.480723 -399.524168  32.490 -1514.310366 -1521.263166 -1528.967094 -1419.353194
43610    gdb_43611             C#CC1(CC(=O)O1)C#C       2.38049    1.458590    1.048760   3.9516   71.48 -0.2787 -0.0232  0.2556  1108.2670  0.085710 -419.370934 -419.362624 -419.361680 -419.403996  30.803 -1451.604020 -1457.944998 -1465.055930 -1362.952686
43611    gdb_43612             O=C1CC(O1)(C#C)C#N       2.41733    1.454720    1.053890   4.1380   66.29 -0.3010 -0.0445  0.2565  1084.2389  0.075248 -435.471925 -435.463949 -435.463004 -435.504825  28.807 -1366.372610 -1372.033996 -1378.551304 -1283.996993
43612    gdb_43613             C1C(=O)OC1(C#N)C#N       2.43326    1.459140    1.059380   2.8557   61.18 -0.3263 -0.0681  0.2581  1060.3390  0.064639 -451.569056 -451.561389 -451.560445 -451.601787  26.950 -1278.719015 -1283.685121 -1289.610061 -1202.614723
43613    gdb_43614               N=C1CC(O1)C#CC#C       6.29873    0.651380    0.642220   2.3676   88.04 -0.2586 -0.0412  0.2174  1686.5053  0.099439 -399.488439 -399.480088 -399.479143 -399.522187  30.454 -1513.068526 -1520.272329 -1527.975630 -1418.110099
43614    gdb_43615               N=C1CC(O1)C#CC#N       6.24557    0.650760    0.641440   3.4735   80.23 -0.2890 -0.0682  0.2208  1652.3679  0.089170 -415.586033 -415.578053 -415.577109 -415.619649  28.244 -1425.705468 -1432.252897 -1439.363829 -1337.041584
43615    gdb_43616               C#CC#CC1CC(=O)C1       7.24859    0.605370    0.595440   1.7898   90.30 -0.2433 -0.0307  0.2126  1784.4893  0.109828 -383.444276 -383.435529 -383.434585 -383.478595  31.938 -1633.960017 -1641.804507 -1650.101431 -1532.982524
43616    gdb_43617               C1C(CC1=O)C#CC#N       7.15490    0.604480    0.595050   3.3030   82.86 -0.2665 -0.0479  0.2186  1749.1714  0.099698 -399.544004 -399.535656 -399.534712 -399.578193  29.618 -1547.936064 -1555.141750 -1562.845677 -1453.254368
43617    gdb_43618               O=C1CC(N1)C#CC#C       6.08721    0.642000    0.633350   3.1769   86.51 -0.2503 -0.0326  0.2177  1696.4194  0.099448 -399.512491 -399.503912 -399.502968 -399.546637  31.023 -1528.161373 -1535.222104 -1542.926032 -1433.452694
43618    gdb_43619               O=C1CC(N1)C#CC#N       6.22469    0.635970    0.628700   3.4830   79.13 -0.2732 -0.0600  0.2132  1670.2563  0.089159 -415.610956 -415.602734 -415.601789 -415.645017  28.819 -1441.344875 -1447.740447 -1454.850751 -1352.960232
43619    gdb_43620               O=C1CC(O1)C#CC#C       6.38271    0.650650    0.641220   3.8992   82.41 -0.2627 -0.0454  0.2173  1661.3614  0.087467 -419.392668 -419.384502 -419.383558 -419.426270  29.397 -1465.242300 -1471.673640 -1478.784572 -1376.929821
43620    gdb_43621               O=C1CC(O1)C#CC#N       6.35370    0.649230    0.639850   4.0194   74.71 -0.2976 -0.0729  0.2248  1628.6702  0.077185 -435.489605 -435.481805 -435.480861 -435.523072  27.209 -1377.466969 -1383.238796 -1389.756732 -1295.447150
43621    gdb_43622               N=C1CC(O1)C1CCC1       5.02538    0.868890    0.788450   3.0075   81.56 -0.2572  0.0316  0.2888  1472.5303  0.171943 -403.142111 -403.133724 -403.132780 -403.175994  31.647 -1922.225729 -1934.738259 -1946.000163 -1787.239131
43622    gdb_43623               N=C1CC(O1)C1CCO1       3.51833    1.161040    1.112220   3.5189   73.03 -0.2532  0.0315  0.2847  1163.9818  0.148309 -439.065474 -439.057412 -439.056468 -439.099050  29.718 -1737.802089 -1748.740826 -1758.816738 -1615.737784
43623    gdb_43624               N=C1CC(O1)C1COC1       5.27680    0.883630    0.802380   1.3138   73.68 -0.2563  0.0234  0.2797  1398.7546  0.148150 -439.058721 -439.050491 -439.049547 -439.092913  29.790 -1733.564521 -1744.397836 -1754.473748 -1611.886761
43624    gdb_43625             C1CC(C1)C2CC(=O)C2       5.18350    0.804450    0.728170   2.9582   83.73 -0.2390 -0.0163  0.2227  1559.4133  0.182160 -387.091142 -387.082401 -387.081457 -387.125599  33.047 -2038.846394 -2052.025966 -2063.880866 -1897.842612
43625    gdb_43626               O=C1CC(C1)C1CCO1       4.26137    0.933860    0.924310   4.0221   75.86 -0.2383 -0.0127  0.2255  1325.5322  0.158676 -423.015348 -423.006951 -423.006006 -423.049282  31.118 -1854.951745 -1866.569446 -1877.237727 -1726.734713
43626    gdb_43627               C1C(CC1=O)C2COC2       5.38117    0.806880    0.732560   1.1317   75.89 -0.2469 -0.0241  0.2228  1497.9967  0.158316 -423.008232 -422.999555 -422.998611 -423.043612  31.220 -1850.486390 -1861.928390 -1872.597298 -1723.176737
43627    gdb_43628               O=C1CC(N1)C1CCC1       5.09011    0.837340    0.763250   3.9627   80.59 -0.2456  0.0396  0.2853  1497.9363  0.171826 -403.163850 -403.155258 -403.154314 -403.198009  32.235 -1935.867148 -1948.251038 -1959.512942 -1801.053741
43628    gdb_43629               O=C1CC(N1)C1CCO1       3.65145    1.080660    1.048050   4.8582   72.38 -0.2463  0.0382  0.2845  1206.1934  0.148157 -439.085851 -439.077546 -439.076602 -439.119832  30.339 -1750.588840 -1761.375092 -1771.451004 -1628.778676
43629    gdb_43630               O=C1CC(N1)C1COC1       5.39740    0.844810    0.770110   2.0066   72.76 -0.2534  0.0305  0.2839  1431.0695  0.148055 -439.080433 -439.071979 -439.071035 -439.115067  30.358 -1747.188996 -1757.881750 -1767.957662 -1625.788595
43630    gdb_43631               O=C1CC(O1)C1CCC1       5.05792    0.867290    0.788240   4.2889   76.32 -0.2719  0.0139  0.2858  1447.3759  0.159935 -423.047166 -423.038956 -423.038012 -423.080894  30.635 -1874.917826 -1886.652872 -1897.321780 -1746.571528
43631    gdb_43632               O=C1CC(O1)C1CCO1       3.50710    1.178090    1.124680   4.2801   67.98 -0.2616  0.0137  0.2753  1133.5150  0.136341 -458.970829 -458.962949 -458.962004 -459.004283  28.682 -1690.682438 -1700.846829 -1710.329118 -1575.279141
43632    gdb_43633               O=C1CC(O1)C1COC1       5.31611    0.881800    0.801970   2.9347   68.53 -0.2606  0.0053  0.2659  1373.9011  0.136137 -458.963440 -458.955387 -458.954443 -458.997487  28.776 -1686.045774 -1696.101606 -1705.584522 -1571.014590
43633    gdb_43634             C1CC(C1)N2CC(=O)C2       5.44538    0.851260    0.765750   2.6423   80.99 -0.2286 -0.0229  0.2057  1479.3536  0.170404 -403.125200 -403.116685 -403.115741 -403.159098  31.996 -1911.613925 -1924.046133 -1935.308037 -1776.636739
43634    gdb_43635             C1C(CO1)N2CC(=O)C2       5.62315    0.853880    0.771350   1.3673   73.32 -0.2402 -0.0313  0.2089  1420.1199  0.146528 -439.040857 -439.032441 -439.031497 -439.075316  30.187 -1722.354700 -1733.071299 -1743.147211 -1600.844485
43635    gdb_43636              N=C1OC(C=C1)C1CC1       3.25225    1.290730    1.092570   4.0628   79.74 -0.2453 -0.0321  0.2132  1149.4451  0.149146 -401.955574 -401.947834 -401.946890 -401.988257  29.900 -1805.514703 -1816.656125 -1826.732037 -1683.146055
43636    gdb_43637              N=C1OC(C=C1)C1CN1       3.28343    1.305730    1.099990   4.2423   76.01 -0.2469 -0.0407  0.2062  1118.6020  0.138119 -417.995711 -417.988146 -417.987202 -418.028260  28.837 -1682.096860 -1692.458916 -1701.941832 -1566.021501
43637    gdb_43638              N=C1OC(C=C1)C1CO1       4.56614    1.040610    0.893330   2.4544   74.18 -0.2505 -0.0390  0.2115  1258.3629  0.124928 -437.876231 -437.868622 -437.867678 -437.909102  28.337 -1619.393024 -1628.838916 -1637.728837 -1510.257286
43638    gdb_43639              O=C1CC(C=C1)C1CC1       4.45216    0.948590    0.823480   3.6894   82.94 -0.2346 -0.0424  0.1922  1389.0564  0.160041 -385.914326 -385.906162 -385.905218 -385.947899  31.066 -1928.235383 -1939.999922 -1950.668830 -1800.047845
43639    gdb_43640              O=C1CC(C=C1)C1CO1       4.69069    0.948180    0.829700   2.4222   75.70 -0.2421 -0.0494  0.1927  1336.2064  0.136149 -421.836393 -421.828486 -421.827542 -421.869846  29.285 -1742.998491 -1753.146567 -1762.629483 -1627.850590
43640    gdb_43641              O=C1CC(C=C1)N1CC1       4.61450    0.995690    0.854630   4.0261   79.90 -0.2379 -0.0457  0.1922  1324.9027  0.148136 -401.947608 -401.939656 -401.938712 -401.980799  30.082 -1800.515966 -1811.524357 -1821.600269 -1678.466093
43641    gdb_43642              O=C1NC(C=C1)C1CC1       4.34118    1.008420    0.864050   4.4421   79.22 -0.2405 -0.0258  0.2147  1325.4631  0.148943 -401.982892 -401.974801 -401.973857 -402.016206  30.696 -1822.656994 -1833.578160 -1843.654072 -1700.684304
43642    gdb_43643              O=C1NC(C=C1)C1CN1       4.48374    1.005090    0.864860   3.4870   75.66 -0.2457 -0.0331  0.2126  1298.3702  0.137753 -418.021233 -418.013296 -418.012352 -418.054467  29.701 -1698.112145 -1708.240768 -1717.723684 -1582.466629
43643    gdb_43644              O=C1OC(C=C1)C1CC1       3.28279    1.285490    1.090760   4.5978   73.94 -0.2697 -0.0435  0.2261  1130.2381  0.136989 -421.861166 -421.853585 -421.852641 -421.893741  28.913 -1758.543772 -1768.896415 -1778.379331 -1642.844917
43644    gdb_43645               N=C1OC(CC#C)C=C1       3.64263    1.068920    0.866020   3.1636   79.54 -0.2483 -0.0358  0.2124  1291.6403  0.123889 -400.737785 -400.729609 -400.728665 -400.771070  30.635 -1669.192765 -1678.283488 -1687.173408 -1560.572840
43645    gdb_43646               N=C1OC(CC#N)C=C1       3.65816    1.073040    0.869600   4.6816   74.46 -0.2640 -0.0494  0.2145  1260.5585  0.113616 -416.844473 -416.836672 -416.835727 -416.877580  28.552 -1587.536274 -1595.973133 -1604.269429 -1485.182026
43646    gdb_43647               O=C1CC(CC#C)C=C1       5.22674    0.867250    0.776080   3.0753   81.32 -0.2402 -0.0474  0.1928  1413.5831  0.135184 -384.694342 -384.685869 -384.684925 -384.728203  31.552 -1790.536063 -1800.329596 -1809.812512 -1675.900209
43647    gdb_43648               O=C1CC(CC#N)C=C1       5.22199    0.869850    0.778850   1.2821   76.05 -0.2526 -0.0603  0.1923  1380.7543  0.124921 -400.801487 -400.793375 -400.792431 -400.835218  29.474 -1709.166344 -1718.297227 -1727.187147 -1600.826287
43648    gdb_43649               O=C1NC(CC#C)C=C1       3.54742    1.062920    0.856250   4.0710   77.38 -0.2455 -0.0328  0.2127  1293.1172  0.124074 -400.762426 -400.754057 -400.753113 -400.796024  31.132 -1684.655215 -1693.624828 -1702.514748 -1576.231699
43649    gdb_43650               O=C1NC(CC#N)C=C1       3.65084    1.046450    0.848640   4.8153   72.33 -0.2586 -0.0471  0.2114  1274.6824  0.113754 -416.868692 -416.860703 -416.859758 -416.902031  29.085 -1602.733915 -1611.052801 -1619.349098 -1500.525249
43650    gdb_43651               O=C1OC(CC#C)C=C1       5.44323    0.920060    0.822560   4.2570   73.64 -0.2729 -0.0490  0.2240  1322.7618  0.111938 -420.641433 -420.633454 -420.632510 -420.674515  29.523 -1621.001957 -1629.327746 -1637.624670 -1518.992211
43651    gdb_43652               N=C1NC(CC1=O)C#C       2.82906    1.288790    1.074400   3.8498   73.58 -0.2443 -0.0644  0.1800  1127.8004  0.112739 -416.802686 -416.794537 -416.793592 -416.835989  30.435 -1561.314556 -1569.533041 -1577.829337 -1459.083299
43652    gdb_43653               N=C1NC(CC1=O)C#N       2.88152    1.284240    1.061960   3.7081   68.62 -0.2629 -0.0799  0.1830  1108.6939  0.102245 -432.906756 -432.898926 -432.897982 -432.939890  28.523 -1478.015246 -1485.544726 -1493.248654 -1382.055315
43653    gdb_43654               N=C1OC(CC1=O)C#C       2.79315    1.329740    1.094250   4.3177   70.02 -0.2614 -0.0730  0.1884  1100.1520  0.099734 -436.672222 -436.664235 -436.663290 -436.705578  29.357 -1491.718160 -1499.149749 -1506.853049 -1396.257726
43654    gdb_43655               N=C1OC(CC1=O)C#N       2.89673    1.309500    1.063660   3.8827   65.13 -0.2791 -0.0901  0.1890  1089.5968  0.089192 -452.774391 -452.766708 -452.765764 -452.807744  27.443 -1407.225956 -1413.959127 -1421.070059 -1318.141013
43655    gdb_43656               N=C1OC(OC1=N)C#C       3.13722    1.327580    1.050690   4.1806   68.72 -0.2825 -0.0470  0.2355  1095.5389  0.088472 -452.718360 -452.710615 -452.709670 -452.751448  28.284 -1372.065999 -1378.760265 -1385.870569 -1282.814766
43656    gdb_43657               N=C1OC(OC1=O)C#C       3.20019    1.321480    1.045810   4.7521   63.63 -0.2922 -0.0640  0.2281  1079.8951  0.076404 -472.617674 -472.610100 -472.609156 -472.650513  27.314 -1321.155566 -1327.068583 -1333.586519 -1238.485648
43657    gdb_43658             C#CC1CC(=O)C(=O)C1       3.56114    1.090000    0.861250   3.9969   72.16 -0.2394 -0.0949  0.1445  1257.9894  0.110711 -420.627796 -420.619526 -420.618582 -420.661060  30.619 -1612.444616 -1620.587801 -1628.884725 -1510.549077
43658    gdb_43659             C1C(CC(=O)C1=O)C#N       3.55047    1.094190    0.863130   0.9982   66.94 -0.2556 -0.1105  0.1451  1228.8765  0.100428 -436.733050 -436.725136 -436.724192 -436.766147  28.558 -1529.888277 -1537.365675 -1545.069603 -1434.265318
43659    gdb_43660               O=C1CC(NC1=O)C#C       3.39179    1.160940    0.917750   5.5254   69.55 -0.2415 -0.0686  0.1728  1196.6072  0.100150 -436.698271 -436.690123 -436.689179 -436.731762  29.777 -1508.064142 -1515.394702 -1523.098630 -1412.688421
43660    gdb_43661               O=C1CC(OC1=O)C#C       2.86027    1.315870    1.077490   5.0049   64.59 -0.2606 -0.0885  0.1721  1090.4760  0.087540 -456.569695 -456.561813 -456.560868 -456.603144  28.466 -1439.652483 -1446.261408 -1453.371712 -1350.987971
43661    gdb_43662               O=C1CC(OC1=O)C#N       2.99681    1.287850    1.038740   4.4052   59.80 -0.2796 -0.1068  0.1728  1084.2815  0.076976 -472.670769 -472.663173 -472.662229 -472.704451  26.569 -1354.473156 -1360.372369 -1366.890305 -1272.332228
43662    gdb_43663             C#CC1OC(=O)C(=O)O1       3.22818    1.321490    1.043800   4.6809   58.40 -0.2917 -0.0814  0.2103  1063.0838  0.064290 -492.514760 -492.507342 -492.506398 -492.547420  26.383 -1268.847043 -1273.969399 -1279.894339 -1192.802365
43663    gdb_43664               N=C1CC(CC2CC2)O1       5.24322    0.757360    0.727100   2.8356   81.68 -0.2580  0.0308  0.2888  1603.9625  0.171236 -403.140041 -403.131337 -403.130393 -403.174437  32.605 -1920.926786 -1933.240395 -1944.502299 -1786.262099
43664    gdb_43665               N=C1CC(CC2CO2)O1       5.44521    0.751150    0.719810   2.4091   74.19 -0.2653  0.0242  0.2895  1560.0470  0.147243 -439.061108 -439.052638 -439.051694 -439.095457  30.876 -1735.062385 -1745.745098 -1755.821010 -1613.483144
43665    gdb_43666               N=C1CC(CN2CC2)O1       6.01934    0.750910    0.735010   3.4455   78.52 -0.2472  0.0310  0.2782  1567.9889  0.159510 -419.172118 -419.163588 -419.162644 -419.206360  31.519 -1792.451221 -1803.984836 -1814.653744 -1664.067272
43666    gdb_43667               C1CC1OC2CC(=O)C2       5.21050    0.802230    0.735290   2.9569   77.03 -0.2401 -0.0208  0.2193  1529.4506  0.157119 -423.006236 -422.997486 -422.996542 -423.040731  32.654 -1849.233882 -1860.630073 -1871.298981 -1721.368884
43667    gdb_43668               C1CC1CC2CC(=O)C2       5.62126    0.689950    0.665860   2.9449   83.81 -0.2390 -0.0159  0.2231  1712.4270  0.181413 -387.088425 -387.079326 -387.078382 -387.123514  34.034 -2037.141453 -2050.096376 -2061.951276 -1896.534256
43668    gdb_43669               O=C1CC(CC2CC2)N1       5.44184    0.723730    0.697430   3.9288   80.79 -0.2458  0.0378  0.2836  1642.4590  0.171091 -403.161213 -403.152287 -403.151342 -403.195974  33.197 -1934.212406 -1946.386708 -1957.647985 -1799.776761
43669    gdb_43670               O=C1CC(CC2CC2)O1       5.28040    0.756400    0.727010   4.0843   76.51 -0.2725  0.0131  0.2856  1578.1530  0.159239 -423.045043 -423.036520 -423.035576 -423.079271  31.586 -1873.585624 -1885.124260 -1895.793168 -1745.553080
43670    gdb_43671               O=C1CC(CC2CO2)C1       4.62559    0.803670    0.727830   4.1072   76.42 -0.2388 -0.0162  0.2226  1531.0148  0.157522 -423.011184 -423.002367 -423.001423 -423.046113  32.259 -1852.338797 -1863.692945 -1874.361853 -1724.746137
43671    gdb_43672               O=C1CC(CC2CO2)N1       4.04696    0.911060    0.809970   5.1037   73.17 -0.2445  0.0381  0.2826  1404.1667  0.147489 -439.084630 -439.076143 -439.075198 -439.118724  31.211 -1749.822652 -1760.494697 -1770.569982 -1628.083396
43672    gdb_43673               O=C1CC(CC2CO2)O1       5.48304    0.750280    0.719750   3.6923   69.09 -0.2751  0.0059  0.2810  1534.1901  0.135239 -458.965866 -458.957576 -458.956632 -459.000054  29.857 -1687.568111 -1697.475223 -1706.958139 -1572.625405
43673    gdb_43674               C1CN1CC2CC(=O)C2       5.66338    0.725620    0.700300   3.6436   81.02 -0.2380 -0.0162  0.2218  1625.2147  0.169686 -403.122449 -403.113530 -403.112586 -403.157618  32.924 -1909.887647 -1922.066342 -1933.328246 -1775.708025
43674    gdb_43675               O=C1CC(CN2CC2)N1       5.32206    0.770140    0.742530   4.7025   77.92 -0.2439  0.0391  0.2830  1546.5351  0.159547 -419.195482 -419.186818 -419.185874 -419.229901  31.980 -1807.112341 -1818.561870 -1829.230778 -1678.839461
43675    gdb_43676               O=C1CC(CN2CC2)O1       6.07499    0.749060    0.734210   4.4678   73.27 -0.2516  0.0129  0.2645  1541.8693  0.147503 -439.077237 -439.068883 -439.067939 -439.111332  30.506 -1745.183478 -1755.938982 -1766.014894 -1623.444849
43676    gdb_43677               C1CC1CN2CC(=O)C2       5.08773    0.788760    0.716290   2.7269   80.88 -0.2292 -0.0219  0.2073  1571.2293  0.169890 -403.120543 -403.111733 -403.110789 -403.154805  32.862 -1908.691615 -1920.938708 -1932.200612 -1773.942843
43677    gdb_43678               O=C1CN(CC2CN2)C1       5.86117    0.747810    0.715750   3.0041   77.76 -0.2354 -0.0262  0.2092  1570.1630  0.158709 -419.159362 -419.150664 -419.149720 -419.193903  31.813 -1784.446716 -1795.874910 -1806.543818 -1656.250392
43678    gdb_43679               O=C1CN(CC2CO2)C1       5.41200    0.769450    0.702910   0.8867   73.37 -0.2392 -0.0289  0.2103  1540.5344  0.145889 -439.041536 -439.032934 -439.031989 -439.075868  31.140 -1722.780779 -1733.380661 -1743.455945 -1601.190870
43679    gdb_43680               N=C1OC(CC=C1)C#C       2.41638    1.565050    1.249030   3.3089   78.62 -0.2499 -0.0342  0.2157  1051.3514  0.124642 -400.731456 -400.723545 -400.722601 -400.764042  30.256 -1665.221261 -1674.478274 -1683.368194 -1556.162707
43680    gdb_43681               N=C1OC(CC=C1)C#N       2.45597    1.564960    1.251140   4.2617   73.85 -0.2675 -0.0500  0.2175  1028.0631  0.114183 -416.836181 -416.828600 -416.827656 -416.868610  28.306 -1582.332969 -1590.907880 -1599.204804 -1479.553270
43681    gdb_43682               O=C1CC(CC=C1)C#C       2.28208    1.520440    1.219440   3.5926   79.80 -0.2387 -0.0509  0.1879  1085.4395  0.135934 -384.693389 -384.685246 -384.684302 -384.726246  31.159 -1789.938047 -1799.938658 -1809.421574 -1674.672174
43682    gdb_43683               O=C1CC(CC=C1)C#N       2.33593    1.505440    1.214820   5.2756   74.93 -0.2538 -0.0654  0.1884  1065.4778  0.125680 -400.800265 -400.792482 -400.791538 -400.832943  29.093 -1708.399528 -1717.736862 -1726.626782 -1599.398704
43683    gdb_43684               O=C1CC(NC=C1)C#C       3.36342    1.187410    0.900030   4.9561   79.81 -0.2224 -0.0329  0.1895  1225.9807  0.124784 -400.747804 -400.739715 -400.738771 -400.780487  30.916 -1675.479778 -1684.625094 -1693.515014 -1566.482092
43684    gdb_43685               O=C1CC(NC=C1)C#N       3.36511    1.192230    0.902790   4.0788   74.45 -0.2407 -0.0498  0.1909  1197.3211  0.114442 -416.852147 -416.844416 -416.843471 -416.884654  28.881 -1592.351778 -1600.832562 -1609.128859 -1489.621025
43685    gdb_43686               O=C1NC(CC=C1)C#C       2.46678    1.479960    1.185970   3.9249   76.35 -0.2450 -0.0375  0.2075  1077.8418  0.125235 -400.757004 -400.749038 -400.748094 -400.789653  30.446 -1681.252861 -1690.475361 -1699.365281 -1572.233840
43686    gdb_43687               O=C1OC(CC=C1)C#C       2.48653    1.532260    1.240630   4.7502   72.59 -0.2655 -0.0499  0.2156  1037.6402  0.112338 -420.630315 -420.622519 -420.621575 -420.662860  29.373 -1614.025312 -1622.465935 -1630.762859 -1511.678594
43687    gdb_43688               O=C1OC(CC=C1)C#N       2.52767    1.533350    1.245270   5.3033   67.84 -0.2847 -0.0668  0.2180  1013.2690  0.101866 -436.734323 -436.726859 -436.725915 -436.766700  27.436 -1530.687096 -1538.446873 -1546.150801 -1434.612331
43688    gdb_43689                N=C1CC(CCC#C)O1       5.34048    0.684220    0.657380   2.3224   80.34 -0.2630  0.0255  0.2885  1689.8937  0.146279 -401.919968 -401.910891 -401.909946 -401.954710  33.227 -1783.171618 -1793.474060 -1803.549345 -1662.095011
43689    gdb_43690                N=C1CC(CCC#N)O1       5.31536    0.687110    0.658370   3.1833   75.26 -0.2763  0.0154  0.2916  1651.1209  0.136072 -418.027798 -418.019108 -418.018164 -418.062334  31.106 -1702.231742 -1711.887850 -1721.370766 -1587.403242
43690    gdb_43691                C1C(CC1=O)NCC#N       6.79702    0.635100    0.612080   1.9759   74.56 -0.2482 -0.0333  0.2148  1722.5058  0.134719 -418.010107 -418.001132 -418.000188 -418.045154  31.990 -1691.130480 -1700.607748 -1710.090664 -1576.622638
43691    gdb_43692                C#CCOC1CC(=O)C1       6.70006    0.662910    0.641220   2.6692   76.35 -0.2461 -0.0247  0.2214  1684.7579  0.132124 -421.781688 -421.772490 -421.771546 -421.816814  33.117 -1708.670611 -1718.008573 -1727.491489 -1594.572533
43692    gdb_43693                C1C(CC1=O)OCC#N       6.69794    0.662200    0.640700   3.0122   71.24 -0.2573 -0.0356  0.2216  1651.8361  0.121806 -437.886594 -437.877754 -437.876810 -437.921607  31.074 -1625.895899 -1634.569329 -1643.459249 -1518.104286
43693    gdb_43694                C#CCCC1CC(=O)C1       6.40629    0.615540    0.592890   2.2506   82.69 -0.2441 -0.0209  0.2231  1822.2717  0.156460 -385.868580 -385.859101 -385.858156 -385.904029  34.658 -1899.529356 -1910.468721 -1921.137001 -1772.519025
43694    gdb_43695                O=C1CC(CCC#C)N1       5.76175    0.647560    0.626030   3.3242   79.65 -0.2513  0.0317  0.2829  1743.0103  0.146205 -401.940804 -401.931521 -401.930577 -401.975794  33.787 -1796.246395 -1806.419571 -1816.495483 -1675.325411
43695    gdb_43696                O=C1CC(CCC#C)O1       5.40299    0.682630    0.656410   3.7426   75.15 -0.2689  0.0073  0.2762  1665.8266  0.134266 -421.824743 -421.815841 -421.814897 -421.859348  32.208 -1735.688011 -1745.211716 -1754.694632 -1621.263000
43696    gdb_43697                C1C(CC1=O)CCC#N       6.42872    0.614240    0.591360   2.2597   77.59 -0.2537 -0.0305  0.2232  1788.4519  0.146291 -401.976637 -401.967541 -401.966597 -402.011898  32.531 -1818.731925 -1829.022445 -1839.098357 -1697.980996
43697    gdb_43698                O=C1CC(CCC#N)N1       5.85107    0.645440    0.622810   3.1497   74.62 -0.2615  0.0197  0.2812  1711.6904  0.136005 -418.048325 -418.039438 -418.038493 -418.083076  31.658 -1715.112619 -1724.645108 -1734.127397 -1600.419034
43698    gdb_43699                O=C1CC(CCC#N)O1       5.38657    0.685310    0.657160   4.0057   70.12 -0.2898 -0.0033  0.2865  1627.5166  0.124058 -437.932215 -437.923700 -437.922756 -437.966611  30.091 -1654.523487 -1663.400857 -1672.290777 -1546.344701
43699    gdb_43700                C#CCCN1CC(=O)C1       7.15181    0.637030    0.611480   1.8800   79.96 -0.2372 -0.0278  0.2094  1753.6955  0.144881 -401.900654 -401.891410 -401.890465 -401.935513  33.502 -1771.051909 -1781.249557 -1791.324842 -1650.048721
43700    gdb_43701                C1C(=O)CN1CCC#N       7.25244    0.634040    0.608370   1.6980   74.92 -0.2514 -0.0375  0.2139  1723.6715  0.134652 -418.008353 -417.999475 -417.998531 -418.043057  31.418 -1690.029829 -1699.567966 -1709.050882 -1575.306751
43701    gdb_43702             N=C1CC2(O1)C1CC2C1       4.60937    1.224510    1.100800   2.9110   78.18 -0.2555  0.0299  0.2854  1120.0699  0.149155 -401.901619 -401.894564 -401.893620 -401.933091  28.693 -1771.657455 -1783.228721 -1793.304633 -1648.528894
43702    gdb_43703             N=C1CC2(O1)C1CC2N1       4.71109    1.218590    1.094480   1.6877   74.64 -0.2480  0.0222  0.2702  1103.5898  0.137648 -417.934111 -417.927113 -417.926169 -417.965598  28.066 -1643.442306 -1654.160160 -1663.643076 -1526.700532
43703    gdb_43704             N=C1CC2(O1)C1CC2O1       4.81429    1.212280    1.089800   2.9046   70.93 -0.2527  0.0215  0.2743  1092.6957  0.124277 -437.806857 -437.799882 -437.798938 -437.838346  27.695 -1575.860214 -1585.703948 -1594.593868 -1465.857259
43704    gdb_43705             O=C1CC2(C1)C1CC2C1       4.44329    1.148590    1.035160   2.8770   80.12 -0.2391 -0.0200  0.2190  1174.4240  0.159307 -385.845758 -385.838289 -385.837345 -385.878337  30.039 -1885.208346 -1897.409003 -1908.077911 -1756.397063
43705    gdb_43706             O=C1CC2(C1)C1CC2O1       4.62230    1.139980    1.026740   2.4526   72.80 -0.2407 -0.0267  0.2141  1144.0653  0.134540 -421.756549 -421.749143 -421.748199 -421.789136  29.100 -1692.895663 -1703.358120 -1712.841036 -1577.204338
43706    gdb_43707             O=C1CC2(C1)C1CN2C1       4.56618    1.177670    1.063880   3.0655   76.63 -0.2399 -0.0249  0.2150  1134.6034  0.147615 -401.872289 -401.864983 -401.864038 -401.904341  29.293 -1753.252616 -1764.666377 -1774.741662 -1630.488010
43707    gdb_43708             O=C1CC2(N1)C1CC2C1       4.63748    1.174110    1.061110   3.8824   77.29 -0.2464  0.0376  0.2840  1140.3556  0.149044 -401.921078 -401.913834 -401.912890 -401.952779  29.281 -1783.868152 -1795.320819 -1805.396731 -1660.883291
43708    gdb_43709             O=C1CC2(N1)C1CC2O1       4.82644    1.168630    1.054820   3.2104   70.12 -0.2482  0.0300  0.2781  1108.8589  0.124394 -437.832133 -437.825026 -437.824082 -437.863785  28.170 -1591.721132 -1601.482034 -1610.371954 -1481.820460
43709    gdb_43710             O=C1CC2(O1)C1CC2C1       4.64468    1.222350    1.101110   4.2155   72.86 -0.2725  0.0125  0.2850  1097.5976  0.137126 -421.805953 -421.799071 -421.798127 -421.837296  27.693 -1723.897117 -1734.688390 -1744.171306 -1607.425172
43710    gdb_43711             O=C1CC2(O1)C1CC2N1       4.74869    1.216300    1.094710   3.3606   69.36 -0.2512  0.0042  0.2554  1081.2402  0.125605 -437.838140 -437.831315 -437.830371 -437.869495  27.065 -1595.490578 -1605.428438 -1614.318358 -1485.403537
43711    gdb_43712             O=C1CC2(O1)C1CC2O1       4.85361    1.210040    1.090050   4.6410   65.68 -0.2571  0.0034  0.2605  1070.2771  0.112230 -457.710496 -457.703694 -457.702750 -457.741856  26.694 -1527.663758 -1536.727498 -1545.024422 -1424.317418
43712    gdb_43713             N=C1CC2(O1)C1CCC21       4.94952    1.073270    1.030880   2.9905   78.10 -0.2456  0.0286  0.2743  1199.3328  0.148327 -401.913228 -401.905700 -401.904756 -401.945317  29.696 -1778.942207 -1790.216661 -1800.292573 -1656.200819
43713    gdb_43714             N=C1CC2(O1)C1COC21       5.24759    1.078880    1.031470   2.4471   70.96 -0.2382  0.0222  0.2605  1154.7051  0.124216 -437.823883 -437.816610 -437.815666 -437.855832  28.113 -1586.544182 -1596.200918 -1605.090838 -1476.829881
43714    gdb_43715             O=C1CC2(C1)C1CCC21       4.49702    1.049990    0.993600   3.0166   80.11 -0.2407 -0.0197  0.2210  1234.1590  0.158867 -385.866367 -385.858524 -385.857580 -385.899150  30.859 -1898.140679 -1910.106648 -1920.775556 -1769.457408
43715    gdb_43716             O=C1CC2(C1)C1CCN21       4.59673    1.079570    1.019400   2.9293   76.53 -0.2384 -0.0250  0.2134  1193.1505  0.147109 -401.905989 -401.898299 -401.897355 -401.938523  30.080 -1774.399669 -1785.572467 -1795.648379 -1651.937523
43716    gdb_43717             O=C1CC2(C1)C1COC21       4.73993    1.057870    0.996880   2.9562   73.18 -0.2425 -0.0243  0.2182  1187.7482  0.134772 -421.779841 -421.772236 -421.771292 -421.812516  29.276 -1707.511602 -1717.849186 -1727.332102 -1591.875499
43717    gdb_43718             O=C1CC2(N1)C1CCC21       4.87602    1.047290    1.003600   4.0128   77.27 -0.2358  0.0371  0.2729  1211.7814  0.148128 -401.934775 -401.926950 -401.926006 -401.967352  30.430 -1792.463143 -1803.551227 -1813.627139 -1670.027980
43718    gdb_43719             O=C1CC2(N1)C1COC21       5.17321    1.051690    1.003720   3.6672   70.24 -0.2303  0.0302  0.2605  1167.5581  0.124010 -437.846096 -437.838514 -437.837570 -437.878565  28.850 -1600.483040 -1609.945876 -1618.835796 -1491.095043
43719    gdb_43720             O=C1CC2(O1)C1CCC21       4.99975    1.069580    1.029650   4.3073   72.74 -0.2674  0.0108  0.2782  1176.9752  0.136303 -421.817792 -421.810441 -421.809497 -421.849743  28.685 -1731.326196 -1741.823167 -1751.306083 -1615.235776
43720    gdb_43721             O=C1CC2(O1)C1COC21       5.30282    1.075530    1.030500   3.3949   65.67 -0.2490  0.0036  0.2526  1132.0743  0.112199 -457.728277 -457.721182 -457.720238 -457.760088  27.090 -1538.821495 -1547.701375 -1555.998299 -1435.758162
43721    gdb_43722              N=C1CC2(CC=CC2)O1       4.41325    1.120160    1.080380   2.9708   78.33 -0.2526  0.0148  0.2674  1164.8860  0.148626 -401.966842 -401.959250 -401.958306 -401.999219  29.828 -1812.585474 -1823.819768 -1833.895680 -1690.024809
43722    gdb_43723              C1C=CCC12CC(=O)C2       4.28353    1.065660    1.021800   2.9344   80.18 -0.2384 -0.0186  0.2199  1211.3445  0.159165 -385.911263 -385.903371 -385.902427 -385.944327  30.974 -1926.313323 -1938.248544 -1948.917452 -1797.806382
43723    gdb_43724              C1C(=O)CC12CN=CO2       4.84138    1.071130    1.031310   1.2048   68.96 -0.2468 -0.0338  0.2131  1147.0386  0.123992 -437.906176 -437.898627 -437.897683 -437.939231  28.388 -1638.183781 -1647.667324 -1656.557244 -1529.163504
43724    gdb_43725              O=C1CC2(CC=CC2)N1       4.42130    1.082600    1.046310   3.9550   77.41 -0.2449  0.0130  0.2578  1181.4284  0.148548 -401.986253 -401.978453 -401.977509 -402.018966  30.406 -1824.766052 -1835.869823 -1845.945735 -1702.416229
43725    gdb_43726              O=C1CC2(CC=CC2)O1       4.43739    1.121950    1.080270   4.2648   73.08 -0.2566  0.0093  0.2658  1141.6245  0.136641 -421.871568 -421.864156 -421.863212 -421.903797  28.796 -1765.071120 -1775.529813 -1785.012729 -1649.155148
43726    gdb_43727              N=C1CC2(CCC=C2)O1       4.69395    1.082090    1.030360   3.3705   80.17 -0.2529  0.0013  0.2542  1200.3327  0.148885 -401.968189 -401.960491 -401.959546 -402.001030  29.818 -1813.430729 -1824.598507 -1834.673791 -1691.161228
43727    gdb_43728            C1CC2(CC(=O)C2)C=C1       4.36656    1.045310    0.998540   2.9586   81.87 -0.2329 -0.0175  0.2154  1234.3450  0.159287 -385.912762 -385.904797 -385.903853 -385.945855  31.095 -1927.253959 -1939.143372 -1949.812280 -1798.765216
43728    gdb_43729              C1C(=O)CC12COC=N2       4.80620    1.061240    1.020240   2.5567   69.84 -0.2418 -0.0264  0.2154  1154.3466  0.124260 -437.905079 -437.897511 -437.896567 -437.938247  28.315 -1637.495403 -1646.967024 -1655.856944 -1528.546036
43729    gdb_43730            C1C=CC2(O1)CC(=O)C2       4.67738    1.073920    1.025900   3.4100   75.36 -0.2296 -0.0207  0.2089  1177.9271  0.134730 -421.836456 -421.828677 -421.827733 -421.869307  29.829 -1743.038024 -1753.266421 -1762.749337 -1627.512362
43730    gdb_43731              O=C1CC2(CCC=C2)N1       4.69868    1.049010    1.000640   4.1336   79.00 -0.2388  0.0066  0.2455  1214.9897  0.148836 -401.988053 -401.980209 -401.979265 -402.020912  30.385 -1825.895568 -1836.971729 -1847.047641 -1703.637362
43731    gdb_43732              O=C1CC2(CCC=C2)O1       4.55955    1.096650    1.050720   4.6212   74.80 -0.2585 -0.0055  0.2530  1166.4556  0.136799 -421.873214 -421.865704 -421.864759 -421.905697  28.860 -1766.104000 -1776.501197 -1785.983485 -1650.347415
43732    gdb_43733               N=C1CC2(CCCC2)O1       3.98889    1.095770    1.062660   3.1132   80.24 -0.2543  0.0329  0.2872  1223.5805  0.172628 -403.175343 -403.167241 -403.166297 -403.208722  31.400 -1943.079108 -1955.770478 -1967.032382 -1807.776245
43733    gdb_43734               N=C1CC2(CCOC2)O1       4.45166    1.067730    1.031300   2.5821   73.20 -0.2541  0.0253  0.2794  1199.5037  0.148786 -439.090819 -439.083017 -439.082073 -439.124055  29.644 -1753.706305 -1764.808194 -1774.884106 -1631.428646
43734    gdb_43735             C1CCC2(C1)CC(=O)C2       3.86609    1.036210    1.006290   3.0283   82.02 -0.2382 -0.0169  0.2213  1273.9236  0.182974 -387.119321 -387.110766 -387.109822 -387.154144  32.643 -2056.528971 -2069.825259 -2081.680159 -1915.754857
43735    gdb_43736             C1CC2(CC(=O)C2)OC1       4.24525    1.056350    1.010260   3.4611   75.65 -0.2330 -0.0183  0.2146  1226.5336  0.158900 -423.045061 -423.036924 -423.035980 -423.078471  31.198 -1873.596919 -1885.377773 -1896.046681 -1745.051073
43736    gdb_43737               C1COCC12CC(=O)C2       4.12334    1.036850    1.008710   2.5900   75.26 -0.2451 -0.0238  0.2213  1227.8687  0.159117 -423.037513 -423.029247 -423.028303 -423.071606  30.955 -1868.860481 -1880.560387 -1891.229295 -1740.743224
43737    gdb_43738               C1C(=O)CC12COCO2       4.52846    1.052180    1.013500   2.2001   68.45 -0.2425 -0.0268  0.2158  1183.0568  0.135078 -458.965898 -458.957997 -458.957052 -458.999311  29.454 -1687.588192 -1697.739405 -1707.221693 -1572.159166
43738    gdb_43739             C1CCC2(C1)CC(=O)N2       3.98440    1.053810    1.026540   4.1269   79.15 -0.2435  0.0404  0.2839  1244.8393  0.172483 -403.193421 -403.185005 -403.184060 -403.227492  32.045 -1954.423216 -1966.917548 -1978.178824 -1819.554589
43739    gdb_43740             C1CCC2(C1)CC(=O)O2       4.00313    1.097340    1.063680   4.3295   74.99 -0.2686  0.0158  0.2844  1199.7968  0.160623 -423.080255 -423.072319 -423.071375 -423.113533  30.394 -1895.681471 -1907.588454 -1918.257362 -1767.052794
43740    gdb_43741               O=C1CC2(CCOC2)N1       4.28058    1.056060    1.025480   3.3730   72.22 -0.2464  0.0322  0.2786  1199.7935  0.148637 -439.111205 -439.103091 -439.102147 -439.145020  30.269 -1766.498703 -1777.404810 -1787.480722 -1644.584372
43741    gdb_43742               O=C1CC2(CCOC2)O1       4.33045    1.086990    1.054060   3.3640   68.02 -0.2623  0.0063  0.2686  1159.4998  0.136646 -458.995975 -458.988295 -458.987351 -459.028984  28.726 -1706.461780 -1716.751672 -1726.234588 -1590.779241
43742    gdb_43743              N=C1OC2(CC#C)CC12       4.61554    1.004530    0.948780   2.6251   76.12 -0.2618  0.0180  0.2798  1240.3808  0.122832 -400.686191 -400.678008 -400.677064 -400.719290  31.068 -1636.817066 -1645.903396 -1654.793316 -1528.080424
43743    gdb_43744              N=C1OC2(CC#N)CC12       4.68088    1.004990    0.948190   2.1159   71.25 -0.2767  0.0043  0.2810  1213.1722  0.112466 -416.792063 -416.784227 -416.783282 -416.825057  29.032 -1554.648527 -1563.063423 -1571.359720 -1452.223371
43744    gdb_43745              O=C1CC2(CC#C)CC12       4.35124    0.953700    0.883320   2.9894   79.13 -0.2428 -0.0106  0.2322  1308.6155  0.134133 -384.647960 -384.639502 -384.638558 -384.681549  32.000 -1761.430941 -1771.233886 -1780.716802 -1646.624404
43745    gdb_43746              O=C1CC2(CC#C)CN12       4.70058    0.962910    0.896720   3.5448   74.71 -0.2516 -0.0137  0.2379  1276.1505  0.122504 -400.695533 -400.687215 -400.686271 -400.729028  31.129 -1642.679255 -1651.680872 -1660.570792 -1534.191107
43746    gdb_43747              O=C1CC2(CC#C)NC12       4.66199    0.947280    0.886220   3.6236   75.53 -0.2409 -0.0200  0.2209  1290.1423  0.122374 -400.681083 -400.672720 -400.671776 -400.714601  31.365 -1633.611750 -1642.585129 -1651.475049 -1525.138034
43747    gdb_43748              O=C1CC2(CC#C)OC12       4.68204    0.964920    0.894700   2.8610   71.61 -0.2485 -0.0320  0.2165  1265.4653  0.109554 -420.563527 -420.555235 -420.554291 -420.597026  30.679 -1572.115240 -1580.244620 -1588.541544 -1470.367166
43748    gdb_43749              O=C1CC2(CC#N)CC12       4.44324    0.947860    0.879840   2.7003   74.07 -0.2553 -0.0234  0.2319  1284.1812  0.123895 -400.755045 -400.746968 -400.746024 -400.788433  29.904 -1680.023571 -1689.176417 -1698.066337 -1571.468279
43749    gdb_43750              O=C1CC2(CC#N)CN12       4.79647    0.957320    0.893400   0.7852   69.75 -0.2653 -0.0267  0.2386  1251.6137  0.112205 -416.801833 -416.793890 -416.792946 -416.835135  29.061 -1560.779290 -1569.127043 -1577.423967 -1458.547407
43750    gdb_43751              O=C1CC2(CC#N)NC12       4.74158    0.942920    0.882380   3.7340   70.57 -0.2544 -0.0328  0.2216  1266.0219  0.112073 -416.786965 -416.778976 -416.778031 -416.820277  29.310 -1551.449487 -1559.768373 -1568.064670 -1449.223878
43751    gdb_43752              O=C1CC2(CC#N)OC12       4.77124    0.960230    0.890880   3.4395   66.66 -0.2622 -0.0452  0.2170  1241.6264  0.099237 -436.669147 -436.661224 -436.660280 -436.702468  28.627 -1489.788570 -1497.260319 -1504.964247 -1394.306173
43752    gdb_43753              O=C1NC2(CC#C)CC12       4.26487    0.997840    0.911750   3.5128   75.17 -0.2486  0.0063  0.2549  1263.5179  0.123215 -400.707389 -400.699171 -400.698227 -400.740624  31.143 -1650.119002 -1659.183369 -1668.073289 -1541.467701
43753    gdb_43754              O=C1NC2(CC#N)CC12       4.35320    0.991840    0.908480   3.1137   70.24 -0.2624 -0.0076  0.2549  1239.2525  0.112917 -416.814196 -416.806348 -416.805404 -416.847269  29.066 -1568.537184 -1576.944550 -1585.241474 -1466.161601
43754    gdb_43755              O=C1OC2(CC#C)CC12       4.63486    1.004980    0.951550   4.0458   70.49 -0.2767 -0.0006  0.2761  1215.9994  0.110834 -420.589792 -420.581775 -420.580831 -420.622802  30.018 -1588.596764 -1596.898708 -1605.195632 -1486.541838
43755    gdb_43756              O=C1OC2(CC#N)CC12       4.69355    1.006050    0.951640   1.4400   65.71 -0.2925 -0.0146  0.2779  1188.4509  0.100459 -436.695122 -436.687449 -436.686505 -436.728024  27.991 -1506.088116 -1513.716743 -1521.420671 -1410.342793
43756    gdb_43757             N=C1OC2(CC12)C1CC1       3.33596    1.280560    1.085030   2.9802   78.63 -0.2513  0.0208  0.2720  1153.2146  0.147842 -401.908463 -401.900625 -401.899681 -401.941187  30.559 -1775.952126 -1787.032053 -1797.107965 -1653.609207
43757    gdb_43758             N=C1OC2(CC12)C1CN1       3.40537    1.286910    1.085880   1.3460   74.95 -0.2476  0.0115  0.2591  1126.0353  0.136781 -417.947560 -417.939887 -417.938943 -417.980196  29.500 -1651.881674 -1662.175960 -1671.658876 -1535.860908
43758    gdb_43759             N=C1OC2(CC12)C1CO1       4.76632    1.080000    1.005310   2.4705   71.61 -0.2636  0.0139  0.2775  1176.0672  0.123875 -437.827668 -437.820064 -437.819120 -437.860252  28.792 -1588.919304 -1598.368334 -1607.258254 -1479.603471
43759    gdb_43760             O=C1CC2(CC12)C1CC1       3.45363    1.140490    1.011820   3.5890   81.10 -0.2378 -0.0050  0.2328  1225.4450  0.159203 -385.868928 -385.860871 -385.859927 -385.901956  31.454 -1899.747729 -1911.579412 -1922.248320 -1771.218199
43760    gdb_43761             O=C1CC2(CC12)C1CO1       4.69218    1.025330    0.971020   3.3244   74.11 -0.2441 -0.0120  0.2321  1217.1512  0.135355 -421.792017 -421.784234 -421.783290 -421.824752  29.609 -1715.152152 -1725.378039 -1734.860955 -1599.553699
43761    gdb_43762             O=C1CC2(CC12)N1CC1       3.52938    1.210570    1.110230   3.3676   77.94 -0.2305 -0.0050  0.2256  1139.2595  0.147304 -401.903146 -401.895285 -401.894341 -401.935745  30.561 -1772.615661 -1783.681155 -1793.757067 -1650.194303
43762    gdb_43763             O=C1CC2(CN12)C1CC1       4.68404    1.043510    0.972790   4.3016   76.88 -0.2444 -0.0069  0.2375  1236.3454  0.147609 -401.916794 -401.908832 -401.907888 -401.949862  30.584 -1781.179904 -1792.182019 -1802.257931 -1659.052847
43763    gdb_43764             O=C1CC2(CN12)C1CN1       3.87837    1.139940    1.023960   2.7631   73.31 -0.2517 -0.0159  0.2358  1170.4808  0.136397 -417.954569 -417.946771 -417.945827 -417.987567  29.617 -1656.279885 -1666.495732 -1675.978648 -1540.486277
43764    gdb_43765             O=C1CC2(CN12)C1CO1       3.55796    1.230500    1.143830   4.2317   68.77 -0.2526 -0.0145  0.2381  1091.2605  0.123657 -437.837557 -437.829890 -437.828946 -437.870275  28.734 -1595.124740 -1604.534238 -1613.424158 -1485.892994
43765    gdb_43766             O=C1CC2(NC12)C1CC1       3.73735    1.111310    0.994820   4.1316   77.54 -0.2314 -0.0147  0.2168  1219.6998  0.147482 -401.903467 -401.895472 -401.894527 -401.936589  30.833 -1772.817091 -1783.798499 -1793.873783 -1650.723920
43766    gdb_43767             O=C1CC2(NC12)C1CN1       3.87608    1.107140    0.990040   2.4344   74.17 -0.2382 -0.0227  0.2155  1195.8816  0.136376 -417.942570 -417.934744 -417.933800 -417.975530  29.805 -1648.750405 -1658.948681 -1668.431597 -1532.932951
43767    gdb_43768             O=C1CC2(NC12)C1CO1       4.98496    1.034460    0.976840   3.6709   70.36 -0.2404 -0.0214  0.2190  1191.8052  0.123753 -437.826653 -437.818977 -437.818033 -437.859249  28.937 -1588.282382 -1597.686232 -1606.576152 -1478.974080
43768    gdb_43769             O=C1CC2(OC12)C1CC1       3.91442    1.100740    0.996200   3.4306   73.59 -0.2413 -0.0264  0.2149  1206.0484  0.134714 -421.786544 -421.778645 -421.777701 -421.819533  30.115 -1711.717795 -1721.870891 -1731.353807 -1596.278730
43769    gdb_43770             O=C1CC2(OC12)C1CN1       5.12852    1.040810    0.976040   2.0327   70.26 -0.2479 -0.0361  0.2118  1192.6952  0.123757 -437.827208 -437.819513 -437.818569 -437.859850  28.966 -1588.630650 -1598.022577 -1606.912497 -1479.351212
43770    gdb_43771             O=C1CC2(OC12)C1CO1       5.04626    1.041120    0.998850   3.1438   66.61 -0.2496 -0.0347  0.2149  1168.6317  0.110714 -457.705569 -457.697925 -457.696981 -457.738361  28.282 -1524.572021 -1533.107398 -1541.404322 -1422.124274
43771    gdb_43772             O=C1NC2(CC12)C1CC1       3.53719    1.189660    1.041700   3.8887   77.23 -0.2410  0.0091  0.2501  1181.7847  0.148210 -401.929209 -401.921355 -401.920411 -401.961998  30.590 -1788.970428 -1800.040314 -1810.116226 -1666.668297
43772    gdb_43773             O=C1NC2(CC12)C1CN1       4.80774    1.041760    0.964780   3.4706   73.69 -0.2446  0.0037  0.2483  1214.9720  0.137076 -417.967412 -417.959716 -417.958772 -418.000038  29.621 -1664.338983 -1674.618836 -1684.101752 -1548.311942
43773    gdb_43774             O=C1NC2(CC12)C1CO1       4.97157    1.044330    0.977630   3.6169   70.06 -0.2499  0.0035  0.2534  1188.0803  0.124361 -437.850450 -437.842876 -437.841932 -437.882908  28.791 -1603.215214 -1612.683070 -1621.572990 -1493.820315
43774    gdb_43775             O=C1OC2(CC12)C1CC1       3.34908    1.285080    1.088650   4.3002   73.29 -0.2597  0.0027  0.2624  1130.3775  0.135877 -421.812311 -421.804649 -421.803705 -421.844905  29.499 -1727.886820 -1738.188635 -1747.671551 -1612.199888
43775    gdb_43776             O=C1OC2(CC12)C1CN1       3.42041    1.290550    1.088980   3.0568   69.68 -0.2527 -0.0069  0.2459  1103.6752  0.124788 -437.851167 -437.843663 -437.842719 -437.883697  28.454 -1603.665138 -1613.176919 -1622.066839 -1494.315420
43776    gdb_43777             O=C1OC2(CC12)C1CO1       4.79057    1.079850    1.007480   3.3477   66.08 -0.2761 -0.0045  0.2716  1152.3080  0.111866 -457.731215 -457.723777 -457.722832 -457.763695  27.757 -1540.665117 -1549.329761 -1557.626058 -1438.021587
43777    gdb_43778              N=C1OC2(CC1C2)C#C       3.83000    1.313450    1.150540   2.9649   77.66 -0.2572  0.0177  0.2749  1066.9040  0.124892 -400.705293 -400.698021 -400.697077 -400.736822  29.264 -1648.803743 -1658.461734 -1667.351654 -1539.081912
43778    gdb_43779              N=C1OC2(CC1C2)C#N       3.83113    1.320160    1.156320   2.9175   72.05 -0.2796 -0.0032  0.2763  1039.8696  0.114469 -416.808171 -416.801233 -416.800289 -416.839534  27.290 -1564.756442 -1573.734841 -1582.031765 -1461.307819
43779    gdb_43780              O=C1CC2(CC1C2)C#C       4.00217    1.209220    1.088880   2.6142   79.23 -0.2400 -0.0115  0.2286  1115.0044  0.136183 -384.667655 -384.660106 -384.659162 -384.699509  30.261 -1773.789730 -1784.163082 -1793.645998 -1657.894466
43780    gdb_43781              O=C1CC2(CC1C2)C#N       4.00170    1.214700    1.093770   2.3220   73.62 -0.2567 -0.0272  0.2296  1087.1368  0.125978 -400.773797 -400.766613 -400.765669 -400.805463  28.152 -1691.790619 -1701.503831 -1710.393751 -1582.154757
43781    gdb_43782              O=C1CC2(CC1N2)C#C       4.14764    1.220860    1.104210   3.4054   75.67 -0.2374 -0.0160  0.2214  1089.0771  0.124503 -400.699031 -400.691576 -400.690631 -400.730821  29.646 -1644.874281 -1654.417438 -1663.306731 -1535.316230
43782    gdb_43783              O=C1CC2(CC1N2)C#N       4.14288    1.226970    1.109130   2.7027   70.11 -0.2558 -0.0323  0.2235  1061.7255  0.114202 -416.802927 -416.795825 -416.794881 -416.834532  27.595 -1561.465785 -1570.341273 -1578.638196 -1458.169019
43783    gdb_43784              O=C1CC2(CC1O2)C#C       4.23183    1.232390    1.114780   2.9122   71.92 -0.2391 -0.0242  0.2148  1068.8736  0.111571 -420.580110 -420.572709 -420.571764 -420.611896  29.051 -1582.521222 -1591.209712 -1599.506008 -1479.698225
43784    gdb_43785              O=C1CC2(CC1O2)C#N       4.23253    1.237830    1.119280   2.5676   66.38 -0.2588 -0.0419  0.2169  1042.1941  0.101195 -436.682342 -436.675288 -436.674344 -436.713940  27.047 -1498.068551 -1506.085606 -1513.789534 -1401.504956
43785    gdb_43786              O=C1NC2(CC1C2)C#C       3.87041    1.273080    1.124740   3.5490   75.85 -0.2442  0.0121  0.2563  1076.5877  0.125022 -400.723732 -400.716350 -400.715406 -400.755323  29.683 -1660.374381 -1669.963346 -1678.853266 -1550.691456
43786    gdb_43787              O=C1OC2(CC1C2)C#C       3.85303    1.313820    1.153270   4.3606   72.10 -0.2688  0.0068  0.2756  1046.4405  0.112753 -420.606128 -420.599002 -420.598058 -420.637593  28.279 -1598.847751 -1607.708806 -1616.005730 -1495.823324
43787    gdb_43788              O=C1OC2(CC1C2)C#N       3.85624    1.320130    1.158950   4.4227   66.60 -0.2884 -0.0131  0.2753  1019.7111  0.102323 -436.708085 -436.701292 -436.700348 -436.739381  26.321 -1514.222515 -1522.403350 -1530.107278 -1417.469412
43788    gdb_43789             N=C1NC2(CC2)C11CO1       2.48999    1.678260    1.181950   3.3556   75.56 -0.2325  0.0095  0.2420  1062.1837  0.135310 -417.950434 -417.942404 -417.941460 -417.982826  31.100 -1653.685135 -1663.755400 -1673.238316 -1537.511257
43789    gdb_43790             N=C1OC2(CC2)C11CC1       2.42077    1.683830    1.181650   2.6634   78.52 -0.2431  0.0258  0.2689  1083.0544  0.147198 -401.917090 -401.909068 -401.908124 -401.949535  31.363 -1781.365647 -1792.330111 -1802.406023 -1658.847652
43790    gdb_43791             N=C1OC2(CC2)C11CN1       2.47020    1.692630    1.188220   1.5170   75.22 -0.2484  0.0120  0.2604  1060.1357  0.136087 -417.958190 -417.950329 -417.949384 -417.990530  30.365 -1658.552095 -1668.728409 -1678.210697 -1542.345586
43791    gdb_43792             N=C1OC2(CC2)C11CO1       2.45399    1.719880    1.189670   2.9351   71.53 -0.2579  0.0007  0.2585  1043.5509  0.123162 -437.834964 -437.827208 -437.826264 -437.867254  29.658 -1593.497610 -1602.851259 -1611.741179 -1483.997289
43792    gdb_43793             C1CC12CC(=O)C23CC3       2.45137    1.599030    1.151850   2.8299   81.06 -0.2370 -0.0185  0.2185  1111.3561  0.158235 -385.872372 -385.864048 -385.863103 -385.905422  32.331 -1901.908870 -1913.573008 -1924.241288 -1773.393145
43793    gdb_43794             O=C1CC2(CC2)C11CN1       2.48366    1.619650    1.164780   1.8876   77.95 -0.2441 -0.0312  0.2130  1085.3630  0.147194 -401.913393 -401.905246 -401.904302 -401.946219  31.277 -1779.045746 -1789.931772 -1800.007684 -1656.766832
43794    gdb_43795             O=C1CC2(CC2)C11CO1       2.46822    1.643420    1.165780   3.3206   73.86 -0.2438 -0.0408  0.2030  1069.0098  0.134249 -421.790123 -421.782061 -421.781117 -421.822950  30.627 -1713.963650 -1724.014462 -1733.497378 -1598.422928
43795    gdb_43796             O=C1CC2(CN2)C11CC1       2.47091    1.619790    1.158130   2.4952   77.77 -0.2381 -0.0225  0.2156  1086.4273  0.147067 -401.914336 -401.906164 -401.905220 -401.947239  31.384 -1779.637487 -1790.507825 -1800.583737 -1657.406891
43796    gdb_43797             O=C1CC2(CN2)C11CN1       2.50711    1.633740    1.168150   1.8073   74.69 -0.2392 -0.0355  0.2037  1062.5462  0.135977 -417.953959 -417.945969 -417.945025 -417.986627  30.370 -1655.897105 -1665.992469 -1675.475385 -1539.896418
43797    gdb_43798             O=C1CC2(CN2)C11CO1       2.49114    1.656670    1.170700   3.2000   70.51 -0.2431 -0.0453  0.1978  1045.8516  0.123060 -437.830512 -437.822618 -437.821674 -437.863134  29.703 -1590.703940 -1599.970992 -1608.860912 -1481.411952
43798    gdb_43799             O=C1CC2(CO2)C11CC1       2.49655    1.631130    1.160590   2.3934   74.06 -0.2426 -0.0278  0.2148  1066.6782  0.134221 -421.797109 -421.789023 -421.788079 -421.829969  30.685 -1718.347428 -1728.383179 -1737.866095 -1602.827413
43799    gdb_43800             O=C1CC2(CO2)C11CN1       2.53321    1.642440    1.169700   0.7695   70.95 -0.2469 -0.0410  0.2059  1043.4430  0.123111 -437.836574 -437.828668 -437.827723 -437.869210  29.678 -1594.507899 -1603.767422 -1612.656714 -1485.224697
43800    gdb_43801             O=C1CC2(CO2)C11CO1       2.51784    1.663690    1.172120   1.9617   66.80 -0.2474 -0.0512  0.1963  1027.0943  0.110211 -457.712416 -457.704613 -457.703669 -457.744991  29.000 -1528.868575 -1537.304179 -1545.601103 -1426.284659
43801    gdb_43802             C1CC12C(=O)NC23CC3       2.44932    1.640720    1.167320   3.6103   77.75 -0.2379  0.0311  0.2690  1086.6251  0.146975 -401.937599 -401.929221 -401.928276 -401.970628  32.044 -1794.235229 -1804.976300 -1815.051585 -1672.083699
43802    gdb_43803             O=C1NC2(CC2)C11CN1       2.49488    1.653460    1.174930   2.6373   74.39 -0.2436  0.0187  0.2623  1063.1007  0.135966 -417.978738 -417.970549 -417.969605 -418.011593  31.003 -1671.446150 -1681.416641 -1690.899557 -1555.562808
43803    gdb_43804             O=C1NC2(CC2)C11CO1       2.48330    1.673200    1.173470   4.1931   70.57 -0.2462  0.0092  0.2554  1048.1495  0.123043 -437.855827 -437.847731 -437.846787 -437.888627  30.345 -1606.589330 -1615.729626 -1624.619546 -1497.409039
43804    gdb_43805             C1CC12C(=O)OC23CC3       2.42057    1.688900    1.183970   4.2304   73.33 -0.2678  0.0086  0.2764  1063.9003  0.135289 -421.821543 -421.813684 -421.812740 -421.853911  30.252 -1733.679983 -1743.858179 -1753.341095 -1617.851234
43805    gdb_43806             O=C1OC2(CC2)C11CN1       2.46229    1.699520    1.189600   3.0160   70.12 -0.2687 -0.0057  0.2630  1041.6749  0.124121 -437.861320 -437.853618 -437.852674 -437.893583  29.273 -1610.036237 -1619.423771 -1628.313691 -1500.518974
43806    gdb_43807             O=C1OC2(CC2)C11CO1       2.44526    1.725560    1.190440   4.0802   66.30 -0.2737 -0.0173  0.2564  1025.4933  0.111228 -457.737694 -457.730095 -457.729151 -457.769908  28.578 -1544.730748 -1553.294363 -1561.591287 -1441.920301
43807    gdb_43808              N=C1OC2(CC2)C1C#C       2.08130    1.752860    1.067190   2.5732   76.75 -0.2576  0.0166  0.2742  1119.9793  0.122552 -400.691504 -400.683251 -400.682307 -400.724461  31.428 -1640.151021 -1649.193426 -1658.083346 -1531.325273
43808    gdb_43809              N=C1OC2(CC2)C1C#N       2.10508    1.760290    1.075920   4.4000   71.77 -0.2749 -0.0037  0.2712  1092.5019  0.112230 -416.796545 -416.788662 -416.787718 -416.829299  29.358 -1557.461023 -1565.846426 -1574.143350 -1454.885264
43809    gdb_43810              O=C1CC2(CC2)C1C#C       2.04160    1.707530    1.043430   2.7545   79.58 -0.2406 -0.0274  0.2132  1147.6543  0.133419 -384.645923 -384.637358 -384.636414 -384.679467  32.518 -1760.152705 -1769.888507 -1779.371423 -1645.317930
43810    gdb_43811              O=C1CC2(CC2)C1C#N       2.06953    1.707110    1.050040   5.0833   74.31 -0.2677 -0.0474  0.2202  1121.7976  0.123149 -400.752139 -400.743932 -400.742988 -400.785608  30.410 -1678.200029 -1687.271300 -1696.161220 -1569.695566
43811    gdb_43812              O=C1CC2(CN2)C1C#C       2.08671    1.689280    1.042650   3.1108   76.08 -0.2397 -0.0336  0.2061  1131.0540  0.121917 -400.683959 -400.675451 -400.674507 -400.718102  31.714 -1635.416466 -1644.298856 -1653.188776 -1527.334943
43812    gdb_43813              O=C1CC2(CN2)C1C#N       2.11880    1.683560    1.051610   6.0149   70.89 -0.2652 -0.0541  0.2111  1104.5770  0.111684 -416.789938 -416.781808 -416.780864 -416.824040  29.588 -1553.315071 -1561.545479 -1569.842403 -1451.585194
43813    gdb_43814              O=C1CC2(CO2)C1C#C       2.08308    1.734240    1.052020   2.8918   72.45 -0.2455 -0.0376  0.2079  1106.2066  0.109120 -420.566590 -420.558206 -420.557261 -420.600309  30.998 -1574.037301 -1582.108949 -1590.405245 -1472.427278
43814    gdb_43815              O=C1NC2(CC2)C1C#C       2.07487    1.719240    1.053120   3.7643   76.64 -0.2453  0.0228  0.2681  1125.7836  0.122488 -400.714561 -400.706045 -400.705101 -400.747876  32.091 -1654.619496 -1663.496866 -1672.386786 -1546.018396
43815    gdb_43816              O=C1OC2(CC2)C1C#C       2.08630    1.752600    1.067690   3.8582   71.77 -0.2665 -0.0004  0.2661  1101.5514  0.110594 -420.595880 -420.587792 -420.586848 -420.628746  30.362 -1592.417039 -1600.674430 -1608.971354 -1490.271752
43816    gdb_43817              O=C1OC2(CC2)C1C#N       2.09999    1.764430    1.075090   4.6343   66.88 -0.2983 -0.0214  0.2769  1075.1432  0.100267 -436.699667 -436.691948 -436.691004 -436.732324  28.304 -1508.940144 -1516.539906 -1524.243834 -1413.041081
43817    gdb_43818             N=C1OC2(CC2)C2CC12       2.91439    1.592120    1.205270   3.1732   78.30 -0.2399  0.0263  0.2662  1055.9080  0.148931 -401.943305 -401.935922 -401.934978 -401.975049  29.817 -1797.815795 -1809.181238 -1819.257150 -1674.857917
43818    gdb_43819             N=C1OC2(CC2)C2CN12       3.13161    1.576840    1.224220   4.1384   74.52 -0.2506  0.0287  0.2792  1028.7131  0.137031 -417.980055 -417.972785 -417.971841 -418.011828  28.879 -1672.272579 -1682.819751 -1692.302667 -1555.710273
43819    gdb_43820             N=C1OC2(CC2)C2NC12       2.98954    1.594510    1.208190   3.6340   75.09 -0.2398  0.0167  0.2566  1036.6420  0.137419 -417.979001 -417.971747 -417.970802 -418.010652  29.032 -1671.611185 -1682.168396 -1691.650685 -1554.972322
43820    gdb_43821             N=C1OC2(CC2)C2OC12       3.05618    1.594640    1.215840   3.4479   71.28 -0.2530  0.0031  0.2560  1017.1176  0.124693 -437.861072 -437.853917 -437.852973 -437.892680  28.228 -1609.880615 -1619.611397 -1628.501317 -1499.952333
43821    gdb_43822             O=C1CC2(CC2)C2CC12       2.90051    1.466310    1.149530   3.1560   79.67 -0.2320 -0.0085  0.2235  1103.0939  0.160356 -385.899052 -385.891465 -385.890521 -385.931071  30.663 -1918.650811 -1930.777422 -1941.446330 -1789.488123
43822    gdb_43823             O=C1CC2(CC2)C2CN12       3.19500    1.434020    1.150750   4.0668   75.79 -0.2486 -0.0082  0.2404  1082.5725  0.148375 -401.942038 -401.934437 -401.933493 -401.974897  29.795 -1797.020741 -1808.249387 -1818.325299 -1674.762535
43823    gdb_43824             O=C1CC2(CC2)C2NC12       2.95091    1.480210    1.163100   3.3747   76.20 -0.2291 -0.0163  0.2128  1078.3365  0.148840 -401.936669 -401.929187 -401.928242 -401.968608  29.930 -1793.651645 -1804.954965 -1815.030249 -1670.816131
43824    gdb_43825             O=C1CC2(CC2)C2OC12       3.03577    1.473310    1.166890   3.0832   72.35 -0.2411 -0.0297  0.2114  1060.7368  0.136078 -421.819026 -421.811616 -421.810672 -421.851009  29.143 -1732.100543 -1742.560490 -1752.043406 -1616.030203
43825    gdb_43826             O=C1CC2(CC2)N2CC12       3.06321    1.489600    1.182170   2.3891   76.36 -0.2423 -0.0228  0.2196  1064.8767  0.148253 -401.934469 -401.927020 -401.926076 -401.966364  29.886 -1792.271126 -1803.595153 -1813.671065 -1669.408001
43826    gdb_43827             O=C1CC2(CN2)C2CC12       2.94552    1.474380    1.154120   1.7870   76.07 -0.2352 -0.0136  0.2216  1078.1483  0.149192 -401.940227 -401.932809 -401.931865 -401.972129  29.711 -1795.884322 -1807.227803 -1817.303715 -1673.025590
43827    gdb_43828             O=C1CC2(CN2)C2CN12       3.19158    1.480000    1.182240   3.3977   72.09 -0.2502 -0.0108  0.2394  1043.8078  0.137147 -417.982026 -417.974600 -417.973655 -418.014514  28.842 -1673.509400 -1683.958680 -1693.440968 -1557.395762
43828    gdb_43829             O=C1CC2(CN2)C2NC12       2.98897    1.492290    1.170160   2.0719   72.59 -0.2353 -0.0210  0.2144  1052.2726  0.137700 -417.977422 -417.970125 -417.969181 -418.009203  28.963 -1670.620348 -1681.150577 -1690.633493 -1554.063062
43829    gdb_43830             O=C1CC2(CN2)C2OC12       3.06890    1.487350    1.174760   2.3697   68.71 -0.2477 -0.0350  0.2127  1034.5216  0.124900 -437.858725 -437.851500 -437.850556 -437.890538  28.192 -1608.407851 -1618.094707 -1626.984627 -1498.608209
43830    gdb_43831             O=C1CC2(CO2)C2CC12       3.01970    1.469050    1.151080   2.2119   72.34 -0.2439 -0.0172  0.2266  1061.0881  0.136287 -421.823944 -421.816595 -421.815651 -421.855872  29.041 -1735.186632 -1745.684857 -1755.167773 -1619.081779
43831    gdb_43832             O=C1CC2(CO2)C2CN12       3.28203    1.476130    1.178490   3.4487   68.54 -0.2524 -0.0152  0.2372  1027.1975  0.124272 -437.865301 -437.857956 -437.857012 -437.897797  28.171 -1612.534350 -1622.145906 -1631.035826 -1503.163297
43832    gdb_43833             O=C1CC2(CO2)C2NC12       3.05621    1.487360    1.167410   3.0229   68.89 -0.2432 -0.0247  0.2185  1035.5837  0.124790 -437.859947 -437.852733 -437.851788 -437.891712  28.282 -1609.174667 -1618.868426 -1627.757718 -1499.344904
43833    gdb_43834             O=C1CC2(CO2)C2OC12       3.13916    1.483640    1.172520   2.7037   65.08 -0.2546 -0.0390  0.2156  1017.6143  0.112002 -457.740709 -457.733576 -457.732631 -457.772491  27.497 -1546.622687 -1555.478722 -1563.775018 -1443.541156
43834    gdb_43835             O=C1NC2(CC2)C2CC12       2.98464    1.511320    1.166830   3.8707   77.06 -0.2280  0.0301  0.2581  1073.3101  0.149140 -401.966882 -401.959328 -401.958384 -401.998842  30.311 -1812.610575 -1823.868714 -1833.944626 -1689.788238
43835    gdb_43836             O=C1NC2(CC2)C2CN12       3.20916    1.502630    1.187810   4.9017   73.36 -0.2375  0.0340  0.2715  1044.4151  0.137275 -418.007201 -417.999724 -417.998780 -418.039243  29.431 -1689.306939 -1699.724216 -1709.207132 -1572.913432
43836    gdb_43837             O=C1NC2(CC2)C2NC12       3.06850    1.512660    1.170960   4.2380   73.74 -0.2291  0.0212  0.2503  1053.4995  0.137666 -418.002386 -417.994967 -417.994022 -418.034189  29.539 -1686.285483 -1696.739155 -1706.221444 -1569.742001
43837    gdb_43838             O=C1NC2(CC2)C2OC12       3.13613    1.513550    1.178200   4.2403   69.95 -0.2412  0.0066  0.2479  1034.1194  0.124927 -437.884145 -437.876822 -437.875878 -437.915904  28.754 -1624.359130 -1633.984490 -1642.874410 -1514.525602
43838    gdb_43839             O=C1OC2(CC2)C2CC12       2.94898    1.588100    1.206850   4.3999   72.98 -0.2537  0.0102  0.2639  1036.3297  0.136814 -421.845435 -421.838210 -421.837266 -421.877079  28.812 -1748.672428 -1759.248464 -1768.731380 -1632.389362
43839    gdb_43840             O=C1OC2(CC2)C2CN12       3.16671    1.575280    1.226890   4.9663   69.26 -0.2628  0.0136  0.2764  1009.0751  0.124999 -437.884621 -437.877518 -437.876573 -437.916252  27.837 -1624.657824 -1634.421237 -1643.310529 -1514.743975
43840    gdb_43841             O=C1OC2(CC2)C2NC12       3.01515    1.593480    1.210530   4.9863   69.69 -0.2488  0.0000  0.2487  1016.8720  0.125260 -437.879688 -437.872586 -437.871642 -437.911238  28.056 -1621.562322 -1631.326362 -1640.216282 -1511.597645
43841    gdb_43842             O=C1OC2(CC2)C2OC12       3.07807    1.594690    1.217920   4.3340   65.92 -0.2636 -0.0147  0.2489   997.6332  0.112521 -457.760538 -457.753533 -457.752589 -457.792050  27.265 -1559.065563 -1568.001919 -1576.298843 -1455.814605
43842    gdb_43843              N=C1NC2(CC2)CC1=O       3.26056    1.306900    1.019370   4.3437   76.91 -0.2242 -0.0578  0.1664  1158.5137  0.136541 -418.027476 -418.019433 -418.018488 -418.060671  30.902 -1702.029684 -1712.091791 -1721.574079 -1586.359695
43843    gdb_43844              N=C1OC2(CC2)CC1=O       3.28077    1.351800    1.047240   3.9986   72.10 -0.2574 -0.0746  0.1829  1121.8980  0.124046 -437.901868 -437.894126 -437.893182 -437.935107  29.397 -1635.480472 -1644.842906 -1653.732826 -1526.575657
43844    gdb_43845            C1CC12CC(=O)C(=O)C2       3.02448    1.315010    1.033080   4.5181   72.92 -0.2302 -0.0877  0.1426  1152.5458  0.135137 -421.850605 -421.842650 -421.841706 -421.883489  30.435 -1751.916649 -1762.034604 -1771.517520 -1636.411695
43845    gdb_43846            C1CC12CC(=O)C(=O)N2       3.20719    1.310350    1.011820   5.9216   71.87 -0.2355 -0.0630  0.1725  1145.6735  0.124277 -437.923578 -437.915682 -437.914738 -437.957002  29.902 -1649.103692 -1658.369490 -1667.259410 -1540.314967
43846    gdb_43847            C1CC12CC(=O)C(=O)O2       3.22803    1.357170    1.041810   5.2672   67.15 -0.2561 -0.0840  0.1722  1108.2837  0.111611 -457.798038 -457.790350 -457.789406 -457.832080  28.620 -1582.597151 -1591.104918 -1599.401842 -1480.933790
43847    gdb_43848            C1C(=O)C(=O)CC12CN2       3.08966    1.305920    1.022940   3.8099   69.51 -0.2379 -0.0931  0.1448  1135.5563  0.123902 -437.891486 -437.883697 -437.882753 -437.924250  29.528 -1628.965673 -1638.298615 -1647.188535 -1519.762792
43848    gdb_43849            C1C(=O)C(=O)CC12CO2       3.12060    1.333090    1.038070   4.8142   65.88 -0.2392 -0.0958  0.1434  1108.7219  0.110831 -457.774193 -457.766439 -457.765495 -457.807060  28.948 -1567.634199 -1576.100550 -1584.397474 -1465.233515
43849    gdb_43850              N=C1OC2(CC2)CC=C1       2.78627    1.592750    1.164010   3.9450   80.57 -0.2443 -0.0342  0.2101  1078.9313  0.148956 -401.954821 -401.947220 -401.946276 -401.986883  30.255 -1805.042189 -1816.270835 -1826.346747 -1682.283858
43850    gdb_43851              C1CC12CC=CC(=O)C2       2.75816    1.454400    1.098170   3.6090   82.02 -0.2325 -0.0467  0.1858  1134.4309  0.160496 -385.918245 -385.910445 -385.909501 -385.950534  30.977 -1930.694591 -1942.687543 -1953.356451 -1801.701331
43851    gdb_43852              C1CC12CC(=O)C=CN2       2.91479    1.452480    1.103510   5.3212   80.70 -0.2100 -0.0250  0.1850  1110.1538  0.149086 -401.972330 -401.964513 -401.963569 -402.004526  31.002 -1816.029244 -1827.122348 -1837.198260 -1693.354999
43852    gdb_43853              O=C1CC2(CN2)CC=C1       2.79802    1.451260    1.092790   2.1176   78.73 -0.2365 -0.0516  0.1849  1114.7008  0.149335 -401.960484 -401.952852 -401.951907 -401.992690  30.025 -1808.595772 -1819.804965 -1829.880250 -1685.927803
43853    gdb_43854              O=C1CC2(CO2)CC=C1       2.84169    1.479140    1.108270   4.2565   75.27 -0.2407 -0.0526  0.1881  1091.1150  0.136321 -421.842855 -421.835261 -421.834317 -421.875114  29.423 -1747.053454 -1757.397940 -1766.880856 -1631.156307
43854    gdb_43855              C1CC12CC=CC(=O)N2       2.86220    1.482430    1.106680   4.1640   78.72 -0.2307 -0.0304  0.2004  1109.4783  0.149267 -401.982970 -401.975233 -401.974288 -402.015158  30.681 -1822.705940 -1833.849244 -1843.924529 -1700.026675
43855    gdb_43856              C1CC12CC=CC(=O)O2       2.83333    1.568690    1.155760   4.6837   74.78 -0.2585 -0.0454  0.2131  1064.8494  0.136624 -421.858658 -421.851159 -421.850215 -421.890671  29.404 -1756.969979 -1767.374078 -1776.856994 -1640.918465
43856    gdb_43857              N=C1CC2(CC2C#C)O1       3.86119    1.051170    0.925790   2.1990   78.30 -0.2475  0.0220  0.2695  1253.4028  0.122598 -400.697134 -400.688918 -400.687974 -400.730114  31.404 -1643.683897 -1652.749519 -1661.639439 -1534.872581
43857    gdb_43858              N=C1CC2(CC2C#N)O1       3.90944    1.051120    0.929320   3.3563   72.98 -0.2722  0.0081  0.2803  1225.3107  0.112342 -416.803194 -416.795359 -416.794414 -416.835992  29.261 -1561.633330 -1570.048853 -1578.345150 -1459.085182
43858    gdb_43859              O=C1CC2(C1)NC2C#C       3.58245    1.038630    0.898910   2.3632   76.81 -0.2472 -0.0300  0.2172  1269.6199  0.121750 -400.689237 -400.680849 -400.679904 -400.722766  31.756 -1638.728458 -1647.686149 -1656.575442 -1530.261645
43859    gdb_43860              O=C1CC2(C1)NC2C#N       3.68147    1.029860    0.897670   4.3493   71.28 -0.2608 -0.0432  0.2176  1246.2082  0.111407 -416.794321 -416.786284 -416.785339 -416.827708  29.707 -1556.065443 -1564.354209 -1572.650506 -1453.886897
43860    gdb_43861              O=C1CC2(C1)OC2C#C       3.80049    1.025590    0.893890   1.9533   72.90 -0.2507 -0.0344  0.2163  1258.4286  0.108855 -420.572327 -420.564025 -420.563081 -420.605735  31.088 -1577.637320 -1585.760424 -1594.057348 -1475.832142
43861    gdb_43862              O=C1CC2(C1)OC2C#N       3.89632    1.020190    0.893470   2.7697   67.53 -0.2653 -0.0487  0.2166  1233.7307  0.098465 -436.675189 -436.667230 -436.666286 -436.708468  29.071 -1493.579979 -1501.029138 -1508.733066 -1398.071227
43862    gdb_43863              O=C1CC2(CC2C#C)C1       3.43412    1.052930    0.904650   2.5103   80.35 -0.2449 -0.0252  0.2197  1280.3082  0.133217 -384.650130 -384.641574 -384.640630 -384.683871  32.585 -1762.792635 -1772.534085 -1782.017001 -1648.081480
43863    gdb_43864              O=C1CC2(CC2C#C)N1       3.73477    1.037150    0.906740   3.3368   77.61 -0.2390  0.0299  0.2689  1262.9884  0.122471 -400.718632 -400.710137 -400.709193 -400.752043  32.100 -1657.174085 -1666.064633 -1674.954553 -1548.633226
43864    gdb_43865              O=C1CC2(CC2C#C)O1       3.90232    1.047980    0.924460   3.5498   72.83 -0.2590  0.0038  0.2627  1231.2234  0.110600 -420.601336 -420.593300 -420.592355 -420.634184  30.359 -1595.840728 -1604.130750 -1612.427046 -1493.684146
43865    gdb_43866              O=C1CC2(CC2C#N)C1       3.51788    1.046070    0.905210   4.0525   74.77 -0.2580 -0.0379  0.2202  1255.2889  0.123027 -400.756963 -400.748784 -400.747840 -400.790568  30.423 -1681.227133 -1690.315973 -1699.205893 -1572.808010
43866    gdb_43867              O=C1CC2(CC2C#N)N1       3.81234    1.034210    0.908550   4.4650   72.32 -0.2631  0.0161  0.2792  1236.0267  0.112256 -416.825095 -416.816988 -416.816044 -416.858313  29.928 -1575.376405 -1583.621245 -1591.918169 -1473.091810
43867    gdb_43868              O=C1CC2(CC2C#N)O1       3.95202    1.048370    0.928230   2.8875   67.60 -0.2953 -0.0102  0.2852  1202.8979  0.100337 -436.706840 -436.699182 -436.698237 -436.739508  28.224 -1513.441266 -1521.079306 -1528.782606 -1417.549106
43868    gdb_43869             N=C1CC2(CC3CC23)O1       4.79879    1.111510    1.064760   3.0817   77.68 -0.2546  0.0311  0.2856  1168.1382  0.148344 -401.921837 -401.914384 -401.913440 -401.953874  29.684 -1784.344432 -1795.665949 -1805.741861 -1661.570413
43869    gdb_43870             N=C1CC2(CC3NC23)O1       4.87402    1.119380    1.069860   3.4120   74.24 -0.2451  0.0299  0.2749  1142.9278  0.136840 -417.958672 -417.951335 -417.950391 -417.990635  28.971 -1658.854554 -1669.359683 -1678.842599 -1542.411474
43870    gdb_43871             N=C1CC2(CC3OC23)O1       4.93760    1.120830    1.071610   2.3164   70.19 -0.2591  0.0234  0.2826  1122.4748  0.123977 -437.840709 -437.833447 -437.832503 -437.872687  28.249 -1597.102649 -1606.766287 -1615.656207 -1487.406546
43871    gdb_43872             N=C1CC2(CN3CC23)O1       5.04367    1.104010    1.061250   2.1943   73.96 -0.2478  0.0229  0.2707  1149.9428  0.136702 -417.956456 -417.949151 -417.948206 -417.988375  28.750 -1657.463995 -1667.989203 -1677.471492 -1540.993304
43872    gdb_43873             O=C1CC2(C1)OC1CC21       4.64842    1.101530    1.055000   3.0016   72.37 -0.2368 -0.0247  0.2121  1151.2434  0.134303 -421.787822 -421.780284 -421.779339 -421.820162  29.684 -1712.519752 -1722.899378 -1732.381667 -1596.673433
43873    gdb_43874             O=C1CC2(CC3CC23)C1       4.34376    1.080540    1.026300   3.0017   79.46 -0.2382 -0.0182  0.2200  1205.3093  0.158605 -385.867747 -385.859910 -385.858966 -385.900712  31.020 -1899.006641 -1910.976376 -1921.645284 -1770.437577
43874    gdb_43875             O=C1CC2(CC3CC23)N1       4.77453    1.077120    1.030580   4.0569   76.69 -0.2436  0.0384  0.2820  1184.6109  0.148234 -401.942075 -401.934410 -401.933466 -401.974438  30.288 -1797.043959 -1808.232444 -1818.308356 -1674.474509
43875    gdb_43876             O=C1CC2(CC3CC23)O1       4.84018    1.109920    1.064300   4.3100   72.32 -0.2676  0.0136  0.2811  1145.2483  0.136300 -421.826561 -421.819278 -421.818334 -421.858465  28.680 -1736.828823 -1747.368464 -1756.851380 -1620.708910
43876    gdb_43877             O=C1CC2(CC3CN23)C1       4.58424    1.103890    1.050660   3.2242   75.92 -0.2383 -0.0221  0.2162  1164.3018  0.146982 -401.908226 -401.900564 -401.899620 -401.940828  30.162 -1775.803407 -1786.993775 -1797.069687 -1653.383931
43877    gdb_43878             O=C1CC2(CC3NC23)C1       4.39325    1.092540    1.034590   3.5770   76.23 -0.2372 -0.0179  0.2194  1177.7004  0.147237 -401.905840 -401.898150 -401.897206 -401.938519  30.250 -1774.306170 -1785.478968 -1795.554880 -1651.935013
43878    gdb_43879             O=C1CC2(CC3NC23)N1       4.86564    1.083530    1.034470   4.6637   73.37 -0.2413  0.0376  0.2789  1159.9801  0.136737 -417.979167 -417.971611 -417.970666 -418.011492  29.577 -1671.715351 -1682.083055 -1691.565344 -1555.499430
43879    gdb_43880             O=C1CC2(CC3NC23)O1       4.91679    1.117750    1.069300   4.1783   68.92 -0.2500  0.0120  0.2620  1120.0513  0.124829 -437.863460 -437.856302 -437.855358 -437.895282  27.949 -1611.379106 -1621.108006 -1629.997926 -1501.585111
43880    gdb_43881             O=C1CC2(CC3OC23)C1       4.48342    1.089810    1.033560   2.9567   72.18 -0.2449 -0.0241  0.2208  1159.3617  0.134377 -421.788988 -421.781360 -421.780416 -421.821774  29.544 -1713.251427 -1723.574578 -1733.057494 -1597.684977
43881    gdb_43882             O=C1CC2(CC3OC23)N1       4.92781    1.085600    1.036560   3.6971   69.38 -0.2515  0.0311  0.2826  1138.9585  0.123913 -437.861746 -437.854279 -437.853335 -437.894031  28.838 -1610.303556 -1619.838555 -1628.728475 -1500.800098
43882    gdb_43883             O=C1CC2(CC3OC23)O1       4.98312    1.119060    1.070880   2.9526   64.95 -0.2739  0.0052  0.2790  1099.7190  0.111971 -457.745242 -457.738160 -457.737215 -457.777074  27.223 -1549.467186 -1558.355223 -1566.651520 -1446.417030
43883    gdb_43884             O=C1CC2(CN3CC23)C1       4.65274    1.059550    1.013310   1.6807   75.72 -0.2381 -0.0260  0.2121  1193.9163  0.147004 -401.904006 -401.896277 -401.895333 -401.937421  30.070 -1773.155319 -1784.303644 -1794.379556 -1651.246008
43884    gdb_43885             O=C1CC2(CN3CC23)N1       5.03236    1.067900    1.026200   2.5911   72.98 -0.2407  0.0302  0.2709  1167.0213  0.136631 -417.977862 -417.970342 -417.969398 -418.010111  29.336 -1670.896452 -1681.286746 -1690.769662 -1554.632840
43885    gdb_43886             O=C1CC2(CN3CC23)O1       5.08777    1.102520    1.060980   3.8962   68.69 -0.2531  0.0048  0.2579  1126.9580  0.124664 -437.860721 -437.853586 -437.852642 -437.892513  27.741 -1609.660359 -1619.403691 -1628.293611 -1499.847539
43886    gdb_43887              N=C1NC2(CNC12)C#N       2.96363    1.432370    1.125550   2.6432   72.96 -0.2485 -0.0065  0.2420  1060.2328  0.113956 -412.952672 -412.944986 -412.944042 -412.984919  29.146 -1494.557011 -1503.065405 -1511.362329 -1391.302915
43887    gdb_43888              N=C1NC2(COC12)C#C       3.08274    1.412710    1.123660   3.7923   74.97 -0.2413  0.0022  0.2435  1068.3029  0.111867 -416.728255 -416.720440 -416.719496 -416.760517  29.987 -1514.608433 -1523.036507 -1531.333431 -1411.723940
43888    gdb_43889              N=C1NC2(COC12)C#N       3.07408    1.424460    1.129610   2.9494   69.46 -0.2614 -0.0189  0.2425  1041.3575  0.101533 -432.831882 -432.824426 -432.823481 -432.863960  27.925 -1431.031137 -1438.795306 -1446.498606 -1334.408556
43889    gdb_43890              N=C1OC2(CCC12)C#C       2.79851    1.491430    1.150750   2.6521   77.60 -0.2630  0.0084  0.2714  1074.1714  0.123678 -400.698296 -400.690467 -400.689523 -400.730685  30.260 -1644.413062 -1653.721531 -1662.611451 -1535.230889
43890    gdb_43891              N=C1OC2(CCC12)C#N       2.79938    1.501730    1.156250   3.3558   71.96 -0.2854 -0.0131  0.2723  1048.2276  0.113314 -416.801394 -416.793916 -416.792972 -416.833597  28.230 -1560.503814 -1569.143358 -1577.440282 -1457.582298
43891    gdb_43892              N=C1OC2(CNC12)C#C       2.82141    1.510550    1.150750   3.4439   74.26 -0.2419  0.0031  0.2450  1053.6051  0.112134 -416.730090 -416.722354 -416.721410 -416.762360  29.695 -1515.759912 -1524.237559 -1532.534483 -1412.880439
43892    gdb_43893              N=C1OC2(CNC12)C#N       2.82789    1.519420    1.156420   2.8054   68.76 -0.2618 -0.0187  0.2431  1027.6965  0.101711 -432.832528 -432.825139 -432.824195 -432.864604  27.699 -1431.436508 -1439.242720 -1446.946648 -1334.812672
43893    gdb_43894              N=C1OC2(COC12)C#C       2.92376    1.497610    1.153440   3.0603   70.72 -0.2651 -0.0095  0.2556  1035.8103  0.099675 -436.609968 -436.602430 -436.601486 -436.642099  28.548 -1452.653215 -1460.366555 -1468.070483 -1356.424082
43894    gdb_43895              N=C1OC2(COC12)C#N       2.92605    1.507020    1.158980   1.6197   65.28 -0.2874 -0.0314  0.2560  1010.1018  0.089204 -452.710903 -452.703703 -452.702758 -452.742857  26.583 -1367.386664 -1374.422923 -1381.533227 -1277.423836
43895    gdb_43896              O=C1CC2(CCC12)C#C       2.82567    1.379980    1.109720   2.4491   79.60 -0.2426 -0.0268  0.2158  1114.7292  0.134365 -384.650898 -384.642680 -384.641736 -384.684004  31.550 -1763.274562 -1773.228110 -1782.711026 -1648.164939
43896    gdb_43897              O=C1CC2(CCC12)C#N       2.84592    1.385400    1.114850   2.9771   73.97 -0.2616 -0.0432  0.2185  1087.6459  0.124274 -400.757614 -400.749800 -400.748856 -400.790443  29.332 -1681.635641 -1690.953522 -1699.843442 -1572.729572
43897    gdb_43898              O=C1CC2(CCN12)C#C       3.13367    1.402220    1.156730   3.4423   75.89 -0.2468 -0.0093  0.2375  1065.2959  0.123439 -400.702910 -400.695030 -400.694086 -400.735300  30.263 -1647.308389 -1656.584854 -1665.474774 -1538.126843
43898    gdb_43899              O=C1CC2(CCN12)C#N       3.12018    1.414160    1.161780   3.5220   70.39 -0.2662 -0.0270  0.2392  1039.4464  0.113174 -416.807398 -416.799879 -416.798934 -416.839604  28.177 -1564.271378 -1572.885194 -1581.181490 -1461.351744
43899    gdb_43900              O=C1CC2(CNC12)C#N       2.78136    1.432170    1.123660   2.9534   70.66 -0.2454 -0.0436  0.2018  1062.7349  0.112892 -416.791183 -416.783499 -416.782555 -416.823654  28.775 -1554.096320 -1562.606597 -1570.903521 -1451.342976
43900    gdb_43901              O=C1CC2(COC12)C#C       2.93268    1.394360    1.116780   3.1924   72.46 -0.2423 -0.0433  0.1990  1074.2384  0.110557 -420.564503 -420.556588 -420.555644 -420.597197  29.801 -1572.727689 -1581.093639 -1589.390563 -1470.474470
43901    gdb_43902              O=C1CC2(COC12)C#N       2.95222    1.399580    1.121700   1.8724   67.11 -0.2613 -0.0604  0.2009  1047.6780  0.100342 -436.669151 -436.661616 -436.660672 -436.701626  27.660 -1489.791080 -1497.506303 -1505.210231 -1393.777810
43902    gdb_43903              O=C1CC2(NCC12)C#N       3.10731    1.365740    1.125450   1.8644   70.89 -0.2597 -0.0452  0.2145  1060.3861  0.112819 -416.793946 -416.786301 -416.785357 -416.826376  28.712 -1555.830127 -1564.364877 -1572.661801 -1453.051055
43903    gdb_43904              O=C1CC2(OCC12)C#C       3.06813    1.376880    1.129110   1.8736   72.60 -0.2527 -0.0367  0.2161  1068.3504  0.110332 -420.569023 -420.561133 -420.560189 -420.601650  29.857 -1575.564030 -1583.945668 -1592.242592 -1473.268768
43904    gdb_43905              O=C1CC2(OCC12)C#N       3.08765    1.382480    1.134440   2.1787   67.04 -0.2726 -0.0541  0.2185  1042.0776  0.100037 -436.672383 -436.664858 -436.663914 -436.704786  27.796 -1491.819189 -1499.540687 -1507.244615 -1395.760739
43905    gdb_43906              O=C1NC2(CCC12)C#C       2.91945    1.416170    1.121190   3.4626   76.37 -0.2453  0.0157  0.2611  1085.8354  0.123876 -400.721071 -400.713129 -400.712185 -400.753541  30.635 -1658.704580 -1667.942140 -1676.832060 -1549.573235
43906    gdb_43907              O=C1NC2(CNC12)C#C       2.94068    1.433810    1.120020   4.2015   73.06 -0.2283  0.0100  0.2383  1066.1159  0.112299 -416.753649 -416.745775 -416.744830 -416.786019  30.145 -1530.543397 -1538.934447 -1547.230744 -1427.726675
43907    gdb_43908              O=C1NC2(COC12)C#C       3.04948    1.424820    1.123680   4.2025   69.42 -0.2450 -0.0040  0.2409  1047.6986  0.099878 -436.633244 -436.625591 -436.624647 -436.665451  28.939 -1467.259114 -1474.900291 -1482.604219 -1371.077672
43908    gdb_43909              O=C1OC2(CCC12)C#C       2.81513    1.495660    1.152900   4.1609   72.18 -0.2694  0.0011  0.2705  1052.9548  0.111707 -420.602247 -420.594587 -420.593642 -420.634532  29.198 -1596.412389 -1604.938354 -1613.234650 -1493.902519
43909    gdb_43910              O=C1OC2(CCC12)C#N       2.81936    1.504720    1.158470   4.3251   66.69 -0.2959 -0.0200  0.2759  1027.2514  0.101337 -436.704452 -436.697141 -436.696197 -436.736548  27.177 -1511.942775 -1519.798560 -1527.502488 -1415.691679
43910    gdb_43911              O=C1OC2(CNC12)C#C       2.86126    1.507370    1.151640   4.9845   68.78 -0.2456 -0.0066  0.2391  1033.1097  0.100163 -436.633472 -436.625906 -436.624962 -436.665628  28.646 -1467.402186 -1475.097956 -1482.801884 -1371.188741
43911    gdb_43912              O=C1OC2(CNC12)C#N       2.87174    1.514700    1.157280   4.2361   63.45 -0.2669 -0.0274  0.2395  1007.4422  0.089723 -452.735024 -452.727798 -452.726853 -452.766996  26.670 -1382.522809 -1389.542752 -1396.653056 -1292.571276
43912    gdb_43913              O=C1OC2(COC12)C#C       2.95514    1.496730    1.154360   4.1379   65.23 -0.2667 -0.0232  0.2435  1015.5975  0.087695 -456.512240 -456.504868 -456.503923 -456.544274  27.505 -1403.598954 -1410.527908 -1417.638212 -1314.046517
43913    gdb_43914              O=C1OC2(COC12)C#N       2.96017    1.505080    1.159940   2.5217   59.97 -0.2904 -0.0447  0.2457   990.1349  0.077218 -472.612200 -472.605162 -472.604217 -472.644055  25.553 -1317.720582 -1323.969944 -1330.487252 -1234.433195
43914    gdb_43915              N=C1OC2(CCC2)C=C1       4.22702    1.186700    1.085830   4.1124   82.04 -0.2395 -0.0323  0.2072  1155.9512  0.149196 -401.964596 -401.957085 -401.956141 -401.996657  29.674 -1811.176089 -1822.461211 -1832.537123 -1688.417131
43915    gdb_43916              N=C1OC2(COC2)C=C1       4.32493    1.184300    1.075280   3.6208   74.25 -0.2521 -0.0447  0.2073  1117.5846  0.125297 -437.879552 -437.872200 -437.871256 -437.911823  27.883 -1621.476981 -1631.084144 -1639.974064 -1511.964738
43916    gdb_43917            C1CC2(C1)CC(=O)C=C2       4.23420    1.088670    1.009780   3.7817   82.93 -0.2334 -0.0430  0.1904  1222.2863  0.160330 -385.918435 -385.910572 -385.909628 -385.951295  30.608 -1930.813818 -1942.767236 -1953.436145 -1802.178865
43917    gdb_43918              O=C1CC2(CCO2)C=C1       4.24288    1.130790    1.039210   3.6057   75.62 -0.2388 -0.0537  0.1851  1163.3186  0.136435 -421.842538 -421.834868 -421.833924 -421.875475  28.966 -1746.854534 -1757.151329 -1766.634245 -1631.382838
43918    gdb_43919              C1C(=O)C=CC12COC2       4.36954    1.080740    0.997230   1.8770   75.28 -0.2441 -0.0541  0.1899  1185.1146  0.136576 -421.835839 -421.828147 -421.827203 -421.868960  28.736 -1742.650851 -1752.933841 -1762.416757 -1627.294617
43919    gdb_43920            C1CC2(C1)C=CC(=O)N2       4.28599    1.140310    1.050690   4.4378   79.56 -0.2407 -0.0276  0.2131  1173.1137  0.149263 -401.988974 -401.981213 -401.980269 -402.021458  30.299 -1826.473504 -1837.601748 -1847.677660 -1703.979982
43920    gdb_43921            C1C2(CO1)C=CC(=O)N2       4.41557    1.133840    1.038610   2.4037   71.86 -0.2521 -0.0399  0.2122  1135.8458  0.125333 -437.904884 -437.897269 -437.896325 -437.937581  28.517 -1637.373039 -1646.815167 -1655.705087 -1528.128115
43921    gdb_43922            C1CC2(C1)C=CC(=O)O2       4.25040    1.185620    1.086500   4.8022   75.70 -0.2654 -0.0435  0.2220  1133.1575  0.137093 -421.869889 -421.862539 -421.861595 -421.901846  28.661 -1764.017533 -1774.515131 -1783.998047 -1647.930878
43922    gdb_43923            C1C2(CO1)C=CC(=O)O2       4.35079    1.182490    1.075340   3.4656   68.11 -0.2695 -0.0566  0.2129  1095.4203  0.113166 -457.784197 -457.776996 -457.776052 -457.816407  26.880 -1573.911799 -1582.725163 -1591.022087 -1471.098842
43923    gdb_43924             N=C1NC23CC(C2)OC13       3.58413    1.578130    1.374270   3.9557   73.85 -0.2460  0.0134  0.2594   954.8480  0.138423 -417.926655 -417.920131 -417.919187 -417.957312  27.502 -1638.763599 -1649.778892 -1659.261808 -1521.500992
43924    gdb_43925             N=C1OC23CC(C2)CC13       3.56667    1.528450    1.330160   2.8898   77.10 -0.2606  0.0226  0.2832   991.2965  0.150462 -401.898706 -401.892132 -401.891188 -401.929441  27.782 -1769.829521 -1781.702619 -1791.778531 -1646.238486
43925    gdb_43926             N=C1OC23CC(C2)NC13       3.63222    1.556440    1.356070   3.3035   73.66 -0.2365  0.0160  0.2525   962.2787  0.138892 -417.930624 -417.924162 -417.923218 -417.961252  27.243 -1641.254182 -1652.308381 -1661.791297 -1523.973377
43926    gdb_43927             N=C1OC23CC(C2)OC13       3.67086    1.579800    1.379670   3.1602   69.92 -0.2574  0.0062  0.2636   937.7442  0.125793 -437.804325 -437.797936 -437.796992 -437.834929  26.572 -1574.271361 -1584.482815 -1593.372735 -1463.713061
43927    gdb_43928             N=C1OC23CN(C2)CC13       3.74786    1.515360    1.329780   1.6701   73.47 -0.2491  0.0158  0.2649   971.1715  0.138857 -417.921987 -417.915511 -417.914567 -417.952683  26.989 -1635.834387 -1646.879800 -1656.362716 -1518.596253
43928    gdb_43929             O=C1CC23CC(C2)CC13       3.30351    1.541880    1.327400   2.8854   79.78 -0.2387 -0.0125  0.2261  1005.5615  0.161454 -385.863282 -385.856432 -385.855488 -385.894326  28.756 -1896.204814 -1908.793899 -1919.462807 -1766.430305
43929    gdb_43930             O=C1CC23CC(C2)OC13       3.40344    1.592520    1.376500   3.5902   72.36 -0.2331 -0.0248  0.2083   952.5072  0.137040 -421.773298 -421.766655 -421.765711 -421.804176  27.481 -1703.405811 -1714.347058 -1723.829974 -1586.642074
43930    gdb_43931             O=C1CC23CC(CC12)O3       3.43174    1.605450    1.369670   3.6902   72.57 -0.2444 -0.0171  0.2272   954.0388  0.136955 -421.789817 -421.783127 -421.782183 -421.820728  27.602 -1713.771632 -1724.683386 -1734.166302 -1597.028603
43931    gdb_43932             O=C1NC23CC(C2)CC13       3.54345    1.501540    1.308760   3.5594   75.99 -0.2492  0.0164  0.2657   995.7712  0.150906 -401.924274 -401.917686 -401.916742 -401.955033  27.812 -1785.873671 -1797.737984 -1807.813896 -1662.297696
43932    gdb_43933             O=C1NC23CC(C2)OC13       3.65230    1.550440    1.357210   4.2379   68.60 -0.2421  0.0016  0.2436   942.4469  0.126294 -437.830864 -437.824453 -437.823509 -437.861512  26.604 -1590.924823 -1601.122471 -1610.012391 -1480.394132
43933    gdb_43934             O=C1NC23CN(C2)CC13       3.72127    1.490060    1.309100   2.5464   72.18 -0.2382  0.0091  0.2473   974.9859  0.139337 -417.947479 -417.941001 -417.940056 -417.978189  26.988 -1651.830846 -1662.875005 -1672.357293 -1534.601497
43934    gdb_43935             O=C1OC23CC(C2)CC13       3.61226    1.514150    1.321010   4.4133   71.78 -0.2720  0.0041  0.2761   975.6030  0.138450 -421.802256 -421.795839 -421.794895 -421.832916  26.759 -1721.577217 -1732.660281 -1742.143197 -1604.676682
43935    gdb_43936             O=C1OC23CC(C2)NC13       3.67591    1.542630    1.347740   4.7184   68.26 -0.2408 -0.0026  0.2382   946.3098  0.126866 -437.833754 -437.827441 -437.826497 -437.864319  26.239 -1592.738324 -1602.997468 -1611.887388 -1482.155550
43936    gdb_43937             O=C1OC23CC(C2)OC13       3.71877    1.563160    1.369430   4.1360   64.59 -0.2605 -0.0129  0.2476   922.7636  0.113764 -457.706847 -457.700607 -457.699663 -457.737392  25.571 -1525.373978 -1534.790378 -1543.087302 -1421.516218
43937    gdb_43938             O=C1OC23CN(C2)CC13       3.79940    1.500570    1.320140   3.0514   68.19 -0.2540 -0.0028  0.2512   955.5583  0.126850 -437.825011 -437.818697 -437.817753 -437.855625  25.959 -1587.252013 -1597.510530 -1606.400450 -1476.699987
43938    gdb_43939            N=C1OC23CC(C=C2)C13       3.55823    1.553300    1.507860   2.6159   74.98 -0.2440 -0.0164  0.2276   923.1799  0.125090 -400.621983 -400.615514 -400.614570 -400.652544  27.230 -1596.525968 -1606.687849 -1615.577769 -1486.196708
43939    gdb_43940            O=C1CC23CC(C=C2)C13       3.26216    1.604760    1.498050   2.8096   77.80 -0.2328 -0.0295  0.2033   934.2877  0.136475 -384.598311 -384.591626 -384.590682 -384.629134  27.996 -1730.275746 -1741.191265 -1750.674181 -1613.733520
43940    gdb_43941            O=C1CC23NC(C=C2)C13       3.34351    1.598330    1.491770   1.6962   74.47 -0.2283 -0.0397  0.1886   916.9944  0.124645 -400.623353 -400.616709 -400.615765 -400.654179  27.534 -1597.385655 -1607.437722 -1616.327642 -1487.222685
43941    gdb_43942            O=C1CC23OC(C=C2)C13       3.40937    1.596360    1.493750   0.8718   70.12 -0.2435 -0.0495  0.1941   901.1302  0.111679 -420.500505 -420.493917 -420.492973 -420.531311  27.048 -1532.568368 -1541.767023 -1550.063947 -1429.130412
43942    gdb_43943            O=C1NC23CC(C=C2)C13       3.52272    1.531600    1.482910   3.2863   73.86 -0.2386 -0.0175  0.2212   927.0531  0.125669 -400.650853 -400.644394 -400.643450 -400.681429  27.138 -1614.642153 -1624.810309 -1633.700229 -1504.322306
43943    gdb_43944            O=C1OC23CC(C=C2)C13       3.62138    1.529270    1.493630   4.1497   69.65 -0.2508 -0.0280  0.2228   910.1082  0.113062 -420.525820 -420.519495 -420.518551 -420.556340  26.218 -1548.453759 -1557.817448 -1566.114372 -1444.836335
43944    gdb_43945             N=C1OC23CC(CC2)C13       3.38288    1.479420    1.437100   2.7897   77.57 -0.2589  0.0147  0.2735   982.8618  0.149722 -401.851507 -401.844760 -401.843815 -401.882392  28.291 -1740.211724 -1751.976263 -1762.051547 -1616.714815
43945    gdb_43946             N=C1OC23CC(OC2)C13       3.57805    1.482000    1.438110   2.4087   70.81 -0.2565  0.0031  0.2596   943.7009  0.125360 -437.765669 -437.759152 -437.758208 -437.796404  26.893 -1550.014373 -1560.145506 -1569.035426 -1439.538276
43946    gdb_43947             N=C1OC23CN(CC2)C13       3.46515    1.502810    1.460840   2.4692   74.10 -0.2401 -0.0046  0.2355   954.2100  0.137580 -417.867404 -417.860674 -417.859730 -417.898292  27.854 -1601.583063 -1612.469089 -1621.952005 -1484.465411
43947    gdb_43948             O=C1CC23CC(CC2)C13       3.10589    1.531110    1.428050   2.7933   80.29 -0.2396 -0.0139  0.2257   992.8187  0.161194 -385.828497 -385.821559 -385.820615 -385.859618  28.994 -1874.376913 -1886.910778 -1897.579686 -1744.650723
43948    gdb_43949             O=C1CC23CC(CO2)C13       3.26922    1.594770    1.494270   3.4276   73.68 -0.2441 -0.0152  0.2288   934.7453  0.136773 -421.752669 -421.745982 -421.745038 -421.783520  27.669 -1690.460928 -1701.374564 -1710.857480 -1573.680248
43949    gdb_43950             O=C1CC23CC(OC2)C13       3.28423    1.522750    1.425540   3.1707   73.52 -0.2438 -0.0230  0.2208   956.5472  0.136841 -421.744802 -421.738105 -421.737161 -421.775747  27.591 -1685.524315 -1696.431676 -1705.914592 -1568.802620
43950    gdb_43951             O=C1CC23CCC(O2)C13       3.85638    1.487630    1.320450   3.4219   72.39 -0.2457 -0.0231  0.2226   978.7025  0.136887 -421.787997 -421.781258 -421.780314 -421.818929  27.677 -1712.629566 -1723.510572 -1732.993488 -1595.899714
43951    gdb_43952             O=C1CC23CN(CC2)C13       3.17920    1.567560    1.457470   2.8579   76.50 -0.2348 -0.0261  0.2087   960.7035  0.149343 -401.848148 -401.841292 -401.840348 -401.879204  28.368 -1738.103921 -1749.800061 -1759.875973 -1614.714316
43952    gdb_43953             O=C1NC23CC(CC2)C13       3.35718    1.457940    1.410990   3.4066   76.45 -0.2454  0.0052  0.2506   987.4188  0.150305 -401.880568 -401.873835 -401.872891 -401.911471  28.160 -1758.447763 -1770.221087 -1780.296999 -1634.962149
43953    gdb_43954             O=C1NC23CC(OC2)C13       3.55045    1.461220    1.411600   3.1701   69.64 -0.2541 -0.0046  0.2495   947.6969  0.125934 -437.795869 -437.789374 -437.788430 -437.826610  26.764 -1568.965145 -1579.110083 -1588.000003 -1458.492813
43954    gdb_43955             O=C1NC23CN(CC2)C13       3.44846    1.480580    1.434210   3.4459   72.89 -0.2401 -0.0114  0.2287   958.5215  0.138318 -417.897505 -417.890834 -417.889890 -417.928374  27.590 -1620.471711 -1631.394761 -1640.877677 -1503.342137
43955    gdb_43956             O=C1OC23CC(CC2)C13       3.45196    1.451610    1.421790   4.2991   72.32 -0.2635 -0.0029  0.2606   970.8567  0.137677 -421.755648 -421.749036 -421.748092 -421.786495  27.309 -1692.330277 -1703.290977 -1712.773893 -1575.547087
43956    gdb_43957             O=C1OC23CC(OC2)C13       3.65355    1.455440    1.422800   3.5602   65.63 -0.2648 -0.0147  0.2501   930.9666  0.113264 -457.669676 -457.663291 -457.662347 -457.700376  25.925 -1502.048841 -1511.374252 -1519.671176 -1398.288345
43957    gdb_43958             O=C1OC23CN(CC2)C13       3.54082    1.471110    1.442420   3.3818   68.96 -0.2492 -0.0220  0.2272   943.5241  0.125617 -437.771170 -437.764594 -437.763649 -437.802005  26.821 -1553.466300 -1563.560410 -1572.449703 -1443.052954
43958    gdb_43959              N=C1OC23CC12C=CC3       3.14046    1.684570    1.517940   2.9254   74.23 -0.2454 -0.0024  0.2430   918.3830  0.125969 -400.711221 -400.704541 -400.703597 -400.742045  27.291 -1652.523616 -1662.553093 -1671.443013 -1542.359391
43959    gdb_43960              O=C1CC23CC12C=CC3       3.01342    1.664420    1.447820   3.3706   77.37 -0.2268 -0.0076  0.2192   950.0227  0.137305 -384.679023 -384.672107 -384.671162 -384.710176  28.200 -1780.923253 -1791.693817 -1801.176106 -1664.588104
43960    gdb_43961              O=C1CC23CC12N=CN3       3.13375    1.745970    1.522130   5.3498   69.39 -0.2281 -0.0165  0.2115   885.5687  0.114040 -416.778786 -416.772041 -416.771097 -416.809741  27.100 -1546.317090 -1555.416598 -1563.713522 -1442.612443
43961    gdb_43962              O=C1CC23CC12N=CO3       3.20098    1.743380    1.538070   3.3976   65.22 -0.2452 -0.0281  0.2171   866.3104  0.101536 -436.651483 -436.644998 -436.644053 -436.682320  25.740 -1478.704251 -1487.078358 -1494.781659 -1381.663121
43962    gdb_43963              O=C1CC23CC=CC12N3       3.14687    1.659290    1.425640   2.6389   74.05 -0.2331 -0.0198  0.2133   936.4532  0.125827 -400.716788 -400.710012 -400.709068 -400.747843  27.382 -1656.016959 -1665.986194 -1674.876114 -1545.997688
43963    gdb_43964              O=C1CC23CC=CC12O3       3.30846    1.632410    1.391300   3.4288   70.05 -0.2459 -0.0293  0.2166   931.8647  0.112706 -420.593884 -420.587134 -420.586190 -420.624962  26.918 -1591.164531 -1600.261529 -1608.558453 -1487.897258
43964    gdb_43965              O=C1NC23CC12C=CC3       3.26138    1.616630    1.454120   3.8034   73.43 -0.2380  0.0007  0.2387   932.2719  0.126400 -400.737195 -400.730492 -400.729548 -400.768008  27.374 -1668.822535 -1678.837579 -1687.727499 -1558.651407
43965    gdb_43966              O=C1OC23CC12C=CC3       3.15270    1.687410    1.522570   4.3623   68.91 -0.2527 -0.0116  0.2411   898.7748  0.113964 -420.615130 -420.608594 -420.607650 -420.645911  26.257 -1604.496587 -1613.727872 -1622.024796 -1501.042944
43966    gdb_43967              N=C1OC23CC12CC=C3       3.08345    1.714860    1.531790   2.8609   73.98 -0.2463 -0.0093  0.2371   912.4661  0.125986 -400.711726 -400.705052 -400.704108 -400.742561  27.256 -1652.840508 -1662.873750 -1671.763670 -1542.683186
43967    gdb_43968              O=C1CC23CC12CC=C3       2.92543    1.721090    1.479250   3.2103   77.20 -0.2337 -0.0106  0.2231   937.7284  0.137422 -384.679975 -384.673078 -384.672133 -384.711110  28.148 -1781.520641 -1792.303128 -1801.785417 -1665.174198
43968    gdb_43969              O=C1CC23CC12NC=N3       2.97324    1.839570    1.597350   2.0327   69.41 -0.2311 -0.0165  0.2146   864.7563  0.114085 -416.780250 -416.773465 -416.772521 -416.811254  27.132 -1547.235764 -1556.310171 -1564.607095 -1443.561864
43969    gdb_43970              O=C1CC23CC12OC=N3       3.06933    1.821770    1.585380   2.4999   65.23 -0.2492 -0.0304  0.2187   853.1762  0.101670 -436.651598 -436.645138 -436.644193 -436.682423  25.643 -1478.776414 -1487.166210 -1494.869510 -1381.727755
43970    gdb_43971              O=C1CC23NC12CC=C3       3.06865    1.696750    1.448930   3.7604   73.61 -0.2311 -0.0193  0.2118   927.5273  0.125641 -400.713955 -400.707129 -400.706185 -400.745105  27.551 -1654.239226 -1664.177086 -1673.067006 -1544.279569
43971    gdb_43972              O=C1CC23OC12CC=C3       3.24357    1.661190    1.411750   3.0112   69.93 -0.2461 -0.0261  0.2200   923.7755  0.112726 -420.594381 -420.587632 -420.586688 -420.625498  26.897 -1591.476403 -1600.574029 -1608.870953 -1488.233602
43972    gdb_43973              O=C1NC23CC12CC=C3       3.22002    1.638840    1.462870   3.6201   73.00 -0.2426 -0.0016  0.2410   927.3667  0.126377 -400.736450 -400.729737 -400.728793 -400.767284  27.378 -1668.355041 -1678.363809 -1687.253729 -1558.197091
43973    gdb_43974              O=C1OC23CC12CC=C3       3.09916    1.716950    1.535540   4.4561   68.64 -0.2573 -0.0167  0.2406   893.3678  0.113977 -420.615256 -420.608729 -420.607785 -420.646043  26.215 -1604.575654 -1613.812586 -1622.109510 -1501.125775
43974    gdb_43975               N=C1NC23CC12OCC3       2.91182    1.687570    1.516230   3.8573   73.52 -0.2372  0.0156  0.2528   938.7936  0.137973 -417.953374 -417.946325 -417.945381 -417.984659  28.497 -1655.530012 -1666.215863 -1675.698779 -1538.661481
43975    gdb_43976               N=C1OC23CC12CCC3       3.08669    1.589370    1.419800   2.9804   76.04 -0.2487  0.0249  0.2736   982.5798  0.149994 -401.924023 -401.916970 -401.916026 -401.955232  28.864 -1785.716166 -1797.288687 -1807.364599 -1662.422571
43976    gdb_43977               N=C1OC23CC12COC3       3.21168    1.611250    1.452480   1.6545   69.01 -0.2601  0.0131  0.2732   931.4587  0.126016 -437.838548 -437.831721 -437.830777 -437.869658  27.187 -1595.746602 -1605.683207 -1614.573127 -1485.505821
43977    gdb_43978               N=C1OC23CC12NCC3       2.84958    1.699280    1.530410   3.7230   72.58 -0.2366  0.0205  0.2572   937.6074  0.137974 -417.956484 -417.949341 -417.948397 -417.987971  28.687 -1657.481565 -1668.108430 -1677.591346 -1540.739790
43978    gdb_43979               N=C1OC23CC12OCC3       2.83243    1.759190    1.577260   3.2458   68.99 -0.2495  0.0134  0.2629   906.7381  0.125279 -437.831069 -437.824143 -437.823199 -437.862331  27.586 -1591.053462 -1600.927944 -1609.817864 -1480.908062
43979    gdb_43980               O=C1CC23CC12CCC3       2.90338    1.598690    1.377820   3.4576   79.23 -0.2327 -0.0014  0.2313  1007.9119  0.161432 -385.891158 -385.883875 -385.882930 -385.922718  29.700 -1913.697255 -1926.014629 -1936.682909 -1784.246540
43980    gdb_43981               O=C1CC23CC12CCO3       2.99965    1.639740    1.433140   2.8454   71.95 -0.2341 -0.0100  0.2242   953.2265  0.136976 -421.801992 -421.794869 -421.793924 -421.833513  28.385 -1721.411554 -1732.051597 -1741.533885 -1605.051305
43981    gdb_43982               O=C1CC23CC12COC3       3.03875    1.612370    1.402660   2.5627   72.12 -0.2434 -0.0141  0.2293   958.2671  0.137433 -421.806868 -421.799807 -421.798863 -421.838318  28.037 -1724.471288 -1735.150236 -1744.633152 -1608.066486
43982    gdb_43983               O=C1CC23CC12OCC3       2.70469    1.759990    1.522440   3.9881   71.97 -0.2318 -0.0126  0.2192   933.3151  0.136871 -421.799326 -421.792197 -421.791253 -421.830924  28.341 -1719.738615 -1730.374893 -1739.857809 -1603.426685
43983    gdb_43984               O=C1CC23CC12OCO3       2.86601    1.775100    1.563720   2.4487   64.61 -0.2424 -0.0273  0.2151   883.8940  0.112459 -457.712903 -457.706040 -457.705096 -457.744228  26.942 -1529.174172 -1538.199634 -1546.496558 -1425.805870
43984    gdb_43985               O=C1CC23CCCC12N3       3.07398    1.579950    1.346550   2.5376   76.18 -0.2345 -0.0134  0.2211   997.7558  0.150036 -401.933124 -401.925977 -401.925033 -401.964575  28.892 -1791.427126 -1802.940661 -1813.016573 -1668.285387
43985    gdb_43986               O=C1CC23CCCC12O3       3.23474    1.553090    1.313420   3.2681   72.28 -0.2437 -0.0211  0.2226   994.5127  0.136800 -421.811393 -421.804235 -421.803291 -421.842935  28.453 -1727.310766 -1737.928846 -1747.411762 -1610.963695
43986    gdb_43987               O=C1CC23COCC12N3       3.16206    1.598300    1.377960   2.2164   69.07 -0.2449 -0.0267  0.2181   948.4484  0.125902 -437.844086 -437.837128 -437.836184 -437.875496  27.247 -1599.221747 -1609.076148 -1617.966068 -1489.169218
43987    gdb_43988               O=C1CC23COCC12O3       3.32771    1.568750    1.343690   2.2405   65.19 -0.2537 -0.0344  0.2193   945.2636  0.112684 -457.720547 -457.713600 -457.712656 -457.752008  26.785 -1533.970851 -1542.943602 -1551.240526 -1430.687890
43988    gdb_43989               O=C1NC23CC12CCC3       3.20022    1.530740    1.359960   3.7856   75.12 -0.2411  0.0146  0.2558   997.3492  0.150427 -401.948933 -401.941857 -401.940913 -401.980133  28.927 -1801.347416 -1812.905504 -1822.981416 -1678.048172
43989    gdb_43990               O=C1NC23CC12COC3       3.34015    1.546890    1.390870   2.9091   68.04 -0.2513  0.0037  0.2550   945.9270  0.126585 -437.864336 -437.857507 -437.856563 -437.895399  27.213 -1611.928804 -1621.864154 -1630.754074 -1501.658530
43990    gdb_43991               O=C1NC23CC12OCC3       2.95424    1.668050    1.509370   4.3365   68.12 -0.2439  0.0031  0.2470   923.0191  0.125857 -437.857399 -437.850475 -437.849531 -437.888613  27.597 -1607.575774 -1617.451511 -1626.341431 -1497.400254
43991    gdb_43992               O=C1OC23CC12CCC3       3.09821    1.590840    1.423620   4.4884   70.67 -0.2595  0.0068  0.2663   962.7521  0.138021 -421.827730 -421.820825 -421.819881 -421.858899  27.814 -1737.562381 -1748.339220 -1757.822136 -1620.981249
43992    gdb_43993               O=C1OC23CC12COC3       3.22977    1.611020    1.454810   2.9895   63.77 -0.2701 -0.0058  0.2644   912.2532  0.114030 -457.741404 -457.734725 -457.733781 -457.772467  26.142 -1547.058806 -1556.199730 -1564.496654 -1443.526096
43993    gdb_43994               O=C1OC23CC12NCC3       2.85476    1.707670    1.535790   5.1523   67.27 -0.2438  0.0028  0.2466   917.4813  0.125995 -437.860705 -437.853707 -437.852763 -437.892144  27.660 -1609.650319 -1619.479620 -1628.369540 -1499.615988
43994    gdb_43995               O=C1OC23CC12OCC3       2.84719    1.761160    1.578570   4.2421   63.73 -0.2602 -0.0057  0.2545   888.3136  0.113302 -457.734429 -457.727650 -457.726706 -457.765642  26.548 -1542.681931 -1551.760104 -1560.057027 -1439.243347
43995    gdb_43996             N=C1CC23CC2(CC3)O1       3.55734    1.455040    1.361620   2.6571   76.03 -0.2342  0.0236  0.2577  1004.7979  0.149361 -401.925055 -401.917941 -401.916996 -401.956482  29.076 -1786.363756 -1797.897999 -1807.973283 -1663.206957
43996    gdb_43997             N=C1CC23CC2(CN3)O1       3.60352    1.467200    1.388540   1.4630   72.16 -0.2188  0.0177  0.2366   974.9366  0.137850 -417.953657 -417.946658 -417.945714 -417.984999  28.486 -1655.707597 -1666.424823 -1675.907739 -1538.874834
43997    gdb_43998             N=C1CC23CC2(CO3)O1       3.64959    1.479160    1.402900   1.7277   68.68 -0.2453  0.0137  0.2589   953.2308  0.125124 -437.833969 -437.827116 -437.826172 -437.865215  27.580 -1592.873238 -1602.793528 -1611.683448 -1482.717798
43998    gdb_43999             N=C1OC23CC2(CC3)O1       3.63473    1.528230    1.461630   3.8266   68.82 -0.2402  0.0464  0.2867   939.8374  0.125244 -437.846302 -437.839516 -437.838572 -437.877361  27.518 -1600.612307 -1610.574640 -1619.464560 -1490.339523
43999    gdb_44000             O=C1CC23CC2(C1)OC3       3.58169    1.412780    1.308710   1.7838   71.05 -0.2378 -0.0274  0.2105   997.8533  0.136264 -421.800669 -421.793563 -421.792619 -421.832233  28.586 -1720.581360 -1731.232070 -1740.714986 -1604.248094
44000    gdb_44001             O=C1CC23CC2(CC3)C1       3.51289    1.384420    1.269130   2.5170   78.44 -0.2361 -0.0181  0.2180  1051.4545  0.160479 -385.888410 -385.881062 -385.880117 -385.920113  30.044 -1911.972860 -1924.249446 -1934.917726 -1782.611879
44001    gdb_44002             O=C1CC23CC2(CC3)N1       3.57671    1.416830    1.325580   3.2859   75.25 -0.2319  0.0259  0.2579  1013.9599  0.149988 -401.955612 -401.948486 -401.947541 -401.986945  29.257 -1805.538548 -1817.065261 -1827.140546 -1682.322764
44002    gdb_44003             O=C1CC23CC2(CC3)O1       3.54995    1.457750    1.370590   3.8662   71.00 -0.2440  0.0066  0.2505   982.8200  0.137233 -421.828539 -421.821612 -421.820668 -421.859752  28.111 -1738.070036 -1748.833070 -1758.315986 -1621.516514
44003    gdb_44004             O=C1CC23CC2(CN3)O1       3.60011    1.470100    1.397170   2.7005   67.23 -0.2245  0.0002  0.2247   953.1194  0.125711 -437.857018 -437.850207 -437.849263 -437.888135  27.533 -1607.336693 -1617.283338 -1626.173258 -1497.100305
44004    gdb_44005             O=C1CC23CC2(CO3)N1       3.67409    1.444470    1.365530   2.6770   67.99 -0.2450  0.0164  0.2614   961.0950  0.125888 -437.867057 -437.860220 -437.859276 -437.898169  27.697 -1613.636256 -1623.566586 -1632.456506 -1503.396730
44005    gdb_44006             O=C1CC23CC2(CO3)O1       3.64791    1.482520    1.411520   2.4269   63.80 -0.2526 -0.0046  0.2479   931.4439  0.113015 -457.737264 -457.730604 -457.729660 -457.768283  26.606 -1544.460919 -1553.613765 -1561.910689 -1440.900599
44006    gdb_44007             O=C1CC23CCC2(C1)N3       3.66905    1.387930    1.256160   1.7126   75.23 -0.2277 -0.0272  0.2005  1034.9316  0.148929 -401.927763 -401.920524 -401.919579 -401.959356  29.357 -1788.063050 -1799.518854 -1809.594139 -1665.010418
44007    gdb_44008             O=C1CC23CCC2(C1)O3       3.81632    1.395600    1.245840   3.1400   71.66 -0.2504 -0.0216  0.2288  1022.2581  0.136084 -421.813946 -421.806758 -421.805814 -421.845544  28.739 -1728.912797 -1739.512051 -1748.994967 -1612.600866
44008    gdb_44009             O=C1NC23CC2(CC3)N1       3.72345    1.457260    1.371020   3.5023   71.31 -0.2338  0.0469  0.2807   975.9401  0.138822 -418.010624 -418.003641 -418.002696 -418.041630  28.818 -1691.454902 -1702.182168 -1711.664457 -1574.411296
44009    gdb_44010             O=C1NC23CC2(CC3)O1       3.69010    1.493600    1.418470   4.3919   67.54 -0.2454  0.0413  0.2868   946.9342  0.126129 -437.884421 -437.877635 -437.876690 -437.915371  27.609 -1624.532322 -1634.494655 -1643.383948 -1514.191140
44010    gdb_44011             O=C1OC23CC2(CC3)O1       3.65337    1.531770    1.469280   4.6464   63.75 -0.2549  0.0294  0.2843   918.3081  0.113404 -457.754929 -457.748370 -457.747426 -457.785782  26.314 -1555.545865 -1564.762090 -1573.059014 -1451.881378
44011    gdb_44012             N=C1OC23CC4C2C1C34       4.59939    1.612070    1.404130   2.9284   74.06 -0.2512  0.0118  0.2631   908.2192  0.126502 -400.658565 -400.652613 -400.651669 -400.688630  25.359 -1619.481502 -1629.967805 -1638.857725 -1508.840998
44012    gdb_44013             N=C1OC23CN4C2C1C34       4.76019    1.611420    1.407590   1.9079   70.25 -0.2532  0.0038  0.2571   888.7724  0.114496 -416.684828 -416.678937 -416.677992 -416.714871  24.755 -1487.357600 -1496.993001 -1505.289297 -1383.080664
44013    gdb_44014             O=C1CC23CC4C2C1C34       4.39440    1.548480    1.344740   2.9660   76.47 -0.2355 -0.0131  0.2224   943.8908  0.137985 -384.627796 -384.621611 -384.620667 -384.658146  26.155 -1748.777849 -1760.007123 -1769.490039 -1631.938811
44014    gdb_44015             O=C1CC23CC4C2C1N34       4.48279    1.582460    1.375390   3.3746   72.97 -0.2436 -0.0254  0.2182   916.1010  0.125940 -400.663279 -400.657152 -400.656208 -400.693584  25.605 -1622.439580 -1632.816069 -1641.705989 -1511.949678
44015    gdb_44016             O=C1CC23CN4C2C1C34       4.51777    1.556790    1.351700   2.2181   72.40 -0.2331 -0.0231  0.2100   922.3690  0.126033 -400.653242 -400.647134 -400.646189 -400.683549  25.531 -1616.141272 -1626.529683 -1635.418976 -1505.652625
44016    gdb_44017             O=C1CC23OC4C2C1C34       4.45966    1.580970    1.370810   1.5705   68.41 -0.2481 -0.0266  0.2214   895.8694  0.113285 -420.530929 -420.524901 -420.523956 -420.561167  25.189 -1551.659702 -1561.209762 -1569.506058 -1447.865321
44017    gdb_44018             O=C1NC23CC4C2C1C34       4.56869    1.578660    1.378600   3.6306   72.47 -0.2401  0.0013  0.2414   913.0401  0.126755 -400.678581 -400.672577 -400.671632 -400.708657  25.577 -1632.041722 -1642.495395 -1651.384687 -1521.408121
44018    gdb_44019             O=C1NC23CN4C2C1C34       4.72117    1.581690    1.383560   2.7170   68.69 -0.2426 -0.0073  0.2353   892.6733  0.114722 -416.704629 -416.698686 -416.697742 -416.734677  24.988 -1499.782906 -1509.385676 -1517.682600 -1395.509107
44019    gdb_44020             O=C1OC23CC4C2C1C34       4.62338    1.611850    1.406070   4.2995   68.40 -0.2704 -0.0071  0.2633   888.3407  0.114334 -420.559532 -420.553721 -420.552777 -420.589526  24.432 -1569.608342 -1579.294571 -1587.591495 -1465.660849
44020    gdb_44021             O=C1OC23CN4C2C1C34       4.78443    1.611280    1.409330   2.7328   64.68 -0.2580 -0.0157  0.2424   868.9832  0.102311 -436.585304 -436.579552 -436.578608 -436.615274  23.839 -1437.176333 -1446.010404 -1453.714332 -1339.591153
44021    gdb_44022             N=C1NC23CC4C2OC134       3.38594    1.787050    1.550700   4.0497   72.12 -0.2371  0.0073  0.2444   871.5045  0.112551 -416.632659 -416.626091 -416.625146 -416.663355  26.859 -1454.621083 -1463.831660 -1472.127956 -1350.753911
44022    gdb_44023             N=C1OC23CC4C2CC134       3.35566    1.786510    1.547460   2.5310   75.02 -0.2495  0.0035  0.2530   886.6329  0.125003 -400.598414 -400.592034 -400.591089 -400.628903  26.536 -1581.736208 -1591.953937 -1600.843230 -1471.361768
44023    gdb_44024             N=C1OC23CC4C2NC134       3.39260    1.806260    1.557200   2.6232   71.44 -0.2347 -0.0103  0.2244   865.6468  0.113427 -416.630099 -416.623819 -416.622874 -416.660559  25.857 -1453.014660 -1462.405959 -1470.702256 -1348.999395
44024    gdb_44025             N=C1OC23CC4C2OC134       3.42921    1.824250    1.566830   3.2916   67.50 -0.2463 -0.0157  0.2306   848.9820  0.100343 -436.506543 -436.500323 -436.499379 -436.536961  25.380 -1387.753096 -1396.293494 -1403.997422 -1290.449041
44025    gdb_44026             N=C1OC23CN4C2CC134       3.46392    1.757990    1.537860   2.2758   71.96 -0.2389 -0.0206  0.2182   874.4843  0.112657 -416.618778 -416.612321 -416.611377 -416.649366  26.334 -1445.910630 -1455.190861 -1463.487785 -1341.975687
44026    gdb_44027             O=C1CC23CC4C2CC134       3.14327    1.714500    1.551110   2.7136   77.54 -0.2397 -0.0310  0.2087   912.1956  0.136121 -384.565508 -384.558802 -384.557858 -384.596494  27.577 -1709.691569 -1720.593910 -1730.076826 -1593.251626
44027    gdb_44028             O=C1CC23CC4C2NC134       3.16419    1.734000    1.566910   3.0382   73.88 -0.2273 -0.0442  0.1831   890.3316  0.124367 -400.597183 -400.590515 -400.589570 -400.628266  27.054 -1580.963745 -1591.000751 -1599.890044 -1470.962045
44028    gdb_44029             O=C1CC23CC4C2OC134       3.19914    1.748380    1.584070   3.2503   69.89 -0.2379 -0.0474  0.1905   872.0280  0.111472 -420.476669 -420.470050 -420.469105 -420.507744  26.540 -1517.611064 -1526.790265 -1535.086562 -1414.341908
44029    gdb_44030             O=C1CC23CC4N2CC134       3.28579    1.683400    1.539600   0.9749   73.94 -0.2211 -0.0419  0.1792   898.1096  0.123898 -400.587137 -400.580410 -400.579466 -400.618217  27.257 -1574.659789 -1584.659773 -1593.549693 -1464.656207
44030    gdb_44031             O=C1CC23CN4C2CC134       3.23202    1.700860    1.563260   3.1558   74.03 -0.2249 -0.0468  0.1781   894.2701  0.123855 -400.586524 -400.579793 -400.578849 -400.617542  27.260 -1574.275126 -1584.272600 -1593.162520 -1464.232638
44031    gdb_44032             O=C1CC23NC4C2NC134       3.22234    1.748590    1.550390   3.7555   70.19 -0.2329 -0.0477  0.1852   874.6848  0.112722 -416.630082 -416.623500 -416.622556 -416.661025  26.493 -1453.003992 -1462.205784 -1470.502708 -1349.291815
44032    gdb_44033             O=C1CC23NC4C2OC134       3.25663    1.758850    1.565760   3.7054   66.32 -0.2390 -0.0524  0.1866   857.2784  0.099667 -436.507329 -436.500778 -436.499834 -436.538298  26.031 -1388.246318 -1396.579010 -1404.282938 -1291.288020
44033    gdb_44034             O=C1CC23OC4C2CC134       3.23638    1.747350    1.537830   3.0456   69.82 -0.2354 -0.0419  0.1935   878.7656  0.111403 -420.478974 -420.472380 -420.471435 -420.509876  26.586 -1519.057472 -1528.252361 -1536.548658 -1415.679757
44034    gdb_44035             O=C1CC23OC4C2NC134       3.26161    1.758500    1.532750   2.7344   66.22 -0.2323 -0.0579  0.1744   861.7238  0.099405 -436.505540 -436.498942 -436.497997 -436.536576  26.160 -1387.123705 -1395.426904 -1403.130204 -1290.207450
44035    gdb_44036             O=C1CC23OC4C2OC134       3.29624    1.764860    1.546300   2.2711   62.47 -0.2408 -0.0634  0.1774   845.0703  0.086280 -456.380935 -456.374366 -456.373422 -456.411997  25.713 -1321.203884 -1328.636728 -1335.747660 -1231.041509
44036    gdb_44037             O=C1NC23CC4C2CC134       3.34945    1.742900    1.515790   3.4298   74.14 -0.2408  0.0067  0.2475   893.2872  0.125497 -400.628813 -400.622393 -400.621449 -400.659336  26.637 -1600.811855 -1611.004483 -1619.894403 -1490.458749
44037    gdb_44038             O=C1NC23CC4C2NC134       3.40344    1.761130    1.519800   3.9536   70.58 -0.2339 -0.0030  0.2310   873.0051  0.113921 -416.662246 -416.655917 -416.654973 -416.692749  25.990 -1473.187192 -1482.547743 -1490.844667 -1369.198910
44038    gdb_44039             O=C1NC23CC4C2OC134       3.46285    1.772680    1.521610   4.3902   66.88 -0.2451 -0.0049  0.2402   858.0061  0.100830 -436.539283 -436.532985 -436.532041 -436.569776  25.585 -1408.297741 -1416.789193 -1424.493121 -1311.040749
44039    gdb_44040             O=C1NC23CN4C2CC134       3.46304    1.718720    1.510980   3.5954   71.10 -0.2326 -0.0159  0.2167   879.5024  0.113167 -416.649409 -416.642952 -416.642008 -416.679998  26.326 -1465.131859 -1474.412089 -1482.709013 -1361.197543
44040    gdb_44041             O=C1OC23CC4C2CC134       3.39241    1.784210    1.534460   4.1048   69.55 -0.2571 -0.0149  0.2422   870.1890  0.113025 -420.501843 -420.495602 -420.494658 -420.532284  25.525 -1533.407975 -1542.824375 -1551.121299 -1429.740978
44041    gdb_44042             O=C1OC23CC4C2NC134       3.43748    1.801720    1.541250   3.6517   66.07 -0.2452 -0.0290  0.2162   850.0558  0.101409 -436.532925 -436.526780 -436.525835 -436.563340  24.861 -1404.308039 -1412.895499 -1420.598800 -1307.002101
44042    gdb_44043             O=C1OC23CC4C2OC134       3.48644    1.816800    1.548240   4.5533   62.21 -0.2573 -0.0337  0.2236   834.0775  0.088343 -456.408980 -456.402893 -456.401949 -456.439358  24.382 -1338.802374 -1346.537678 -1353.648610 -1248.210782
44043    gdb_44044             O=C1OC23CN4C2CC134       3.50766    1.750500    1.520700   3.2157   66.57 -0.2474 -0.0385  0.2089   859.4169  0.100657 -436.521648 -436.515327 -436.514383 -436.552192  25.335 -1397.231620 -1405.708639 -1413.412567 -1300.006630
44044    gdb_44045               N=C1NC23CCC12OC3       2.65977    1.758120    1.600630   4.2982   73.49 -0.2347  0.0244  0.2590   927.6951  0.136642 -417.923284 -417.915816 -417.914872 -417.955099  29.379 -1636.648266 -1647.071190 -1656.554107 -1520.112315
44045    gdb_44046               N=C1OC23CCC12CC3       2.53629    1.792600    1.593590   2.7819   75.95 -0.2513  0.0240  0.2753   947.3904  0.148598 -401.892355 -401.885022 -401.884078 -401.923940  29.445 -1765.844211 -1777.241030 -1787.316942 -1642.786559
44046    gdb_44047               N=C1OC23CCC12NC3       2.61292    1.797520    1.608770   3.5901   72.48 -0.2285  0.0185  0.2471   923.8810  0.137083 -417.923672 -417.916459 -417.915514 -417.955071  28.906 -1636.891739 -1647.474679 -1656.956967 -1520.094744
44047    gdb_44048               N=C1OC23CCC12OC3       2.63997    1.810440    1.627710   3.1821   68.98 -0.2631  0.0026  0.2657   903.8779  0.124672 -437.802257 -437.795244 -437.794300 -437.833526  27.784 -1572.973673 -1582.793561 -1591.683481 -1462.832666
44048    gdb_44049               O=C1CC23CCC12CC3       2.48646    1.688040    1.545430   2.8597   78.42 -0.2364 -0.0233  0.2130   982.9053  0.159148 -385.845807 -385.838074 -385.837130 -385.878183  30.661 -1885.239094 -1897.274089 -1907.942997 -1756.300427
44049    gdb_44050               O=C1CC23CCC12CO3       2.61555    1.708400    1.554310   1.9394   71.24 -0.2479 -0.0343  0.2136   938.8181  0.135369 -421.763838 -421.756430 -421.755486 -421.795752  29.015 -1697.469576 -1707.930778 -1717.413694 -1581.355938
44050    gdb_44051               O=C1CC23CCC12OC3       2.58691    1.705640    1.582240   3.6425   71.30 -0.2350 -0.0380  0.1970   938.7042  0.135356 -421.760252 -421.752832 -421.751888 -421.792168  29.019 -1695.219329 -1705.673001 -1715.155917 -1579.106946
44051    gdb_44052               O=C1CC23CNC12CN3       2.61537    1.718760    1.568980   2.6513   71.51 -0.2182 -0.0293  0.1889   933.3797  0.136388 -417.917136 -417.909634 -417.908690 -417.949015  29.572 -1632.790341 -1643.191930 -1652.674846 -1516.294550
44052    gdb_44053               O=C1CC23CNC12CO3       2.68176    1.721630    1.569080   2.3863   67.94 -0.2286 -0.0353  0.1933   915.2483  0.123944 -437.796949 -437.789663 -437.788718 -437.828619  28.457 -1569.642855 -1579.291433 -1588.180726 -1459.753479
44053    gdb_44054               O=C1CC23COC12CN3       2.65019    1.730950    1.586450   3.2248   67.84 -0.2340 -0.0429  0.1911   913.1784  0.123969 -437.794647 -437.787369 -437.786425 -437.826328  28.451 -1568.198329 -1577.851928 -1586.741848 -1458.315856
44054    gdb_44055               O=C1CC23COC12CO3       2.70778    1.736360    1.582830   2.0326   64.25 -0.2481 -0.0499  0.1982   895.8461  0.111467 -457.673269 -457.666174 -457.665229 -457.704818  27.379 -1504.303480 -1513.183360 -1521.479657 -1401.075740
44055    gdb_44056               O=C1NC23CCC12CC3       2.56529    1.739070    1.556930   3.7417   75.18 -0.2403  0.0325  0.2728   954.2598  0.148942 -401.918095 -401.910677 -401.909733 -401.949772  29.666 -1781.996293 -1793.339773 -1803.415685 -1658.996372
44056    gdb_44057               O=C1NC23CCC12OC3       2.67401    1.755490    1.590750   4.4945   68.10 -0.2417  0.0118  0.2535   910.6737  0.125044 -437.829808 -437.822697 -437.821753 -437.861188  28.013 -1590.262173 -1600.020566 -1608.910486 -1480.190820
44057    gdb_44058               O=C1OC23CCC12CC3       2.54496    1.800120    1.591970   4.2629   70.67 -0.2595  0.0058  0.2653   928.6777  0.136661 -421.796788 -421.789607 -421.788663 -421.828296  28.398 -1718.145997 -1728.749644 -1738.232560 -1601.777591
44058    gdb_44059               O=C1OC23CCC12NC3       2.62334    1.802730    1.605290   5.0717   67.18 -0.2338  0.0010  0.2349   905.7928  0.125125 -437.827860 -437.820786 -437.819842 -437.859199  27.895 -1589.039786 -1598.821396 -1607.711316 -1478.942704
44059    gdb_44060               O=C1OC23CCC12OC3       2.65348    1.813200    1.622570   4.2028   63.72 -0.2633 -0.0149  0.2484   886.3700  0.112717 -457.705669 -457.698800 -457.697856 -457.736877  26.764 -1524.634772 -1533.656469 -1541.953393 -1421.193051
44060    gdb_44061               N=C1OC23CCC2C1C3       3.16944    1.672200    1.492190   3.2504   78.33 -0.2413  0.0291  0.2704   947.7796  0.149878 -401.875333 -401.868711 -401.867767 -401.905961  28.208 -1755.162753 -1767.005731 -1777.081643 -1631.504575
44061    gdb_44062               N=C1OC23CNC2C1C3       3.20341    1.690180    1.501960   2.5715   74.50 -0.2373  0.0206  0.2578   923.8699  0.138364 -417.903197 -417.896638 -417.895694 -417.933815  27.600 -1624.043493 -1635.036823 -1644.519739 -1506.756413
44062    gdb_44063               N=C1OC23COC2C1C3       3.23861    1.702080    1.518060   3.6918   71.04 -0.2500  0.0183  0.2683   904.9442  0.125510 -437.777755 -437.771321 -437.770377 -437.808313  26.748 -1557.598447 -1567.781663 -1576.671583 -1447.011281
44063    gdb_44064               O=C1CC23CC1C2CO3       3.36239    1.511530    1.402850   2.0148   72.66 -0.2390 -0.0166  0.2224   959.3459  0.136933 -421.729841 -421.723193 -421.722249 -421.760673  27.750 -1676.136152 -1687.074262 -1696.557178 -1559.343550
44064    gdb_44065               O=C1CC23CCC2C1C3       3.20671    1.512180    1.401720   3.2607   80.38 -0.2250 -0.0047  0.2202   999.4764  0.161299 -385.825009 -385.818205 -385.817261 -385.855898  28.993 -1872.188162 -1884.806113 -1895.475021 -1742.316389
44065    gdb_44066               O=C1CC23CCC2C1O3       3.37291    1.509200    1.410340   3.5409   72.92 -0.2341 -0.0187  0.2154   965.4046  0.136449 -421.730295 -421.723537 -421.722593 -421.761218  28.111 -1676.421041 -1687.290125 -1696.773041 -1559.685542
44066    gdb_44067               O=C1CC23CCN2C1C3       3.23679    1.558940    1.447810   2.7864   77.55 -0.2081 -0.0135  0.1946   966.2160  0.148770 -401.868995 -401.862202 -401.861258 -401.899900  28.564 -1751.185601 -1762.921275 -1772.997187 -1627.701243
44067    gdb_44068               O=C1CC23CNC2C1O3       3.39679    1.520740    1.411750   2.4201   69.44 -0.2384 -0.0279  0.2105   943.9428  0.124725 -437.754770 -437.748043 -437.747099 -437.785703  27.632 -1543.175153 -1553.174509 -1562.064429 -1432.823303
44068    gdb_44069               O=C1CC23COC2C1C3       3.30636    1.542900    1.423070   3.7033   72.86 -0.2341 -0.0127  0.2214   953.1495  0.136967 -421.731920 -421.725275 -421.724330 -421.762744  27.609 -1677.440744 -1688.380735 -1697.863024 -1560.643121
44069    gdb_44070               O=C1CC23COC2C1N3       3.36560    1.539820    1.416720   3.6282   69.75 -0.2409 -0.0193  0.2216   939.1199  0.124771 -437.756565 -437.749875 -437.748931 -437.787466  27.399 -1544.301532 -1554.324105 -1563.214025 -1433.929601
44070    gdb_44071               O=C1CC23COC2C1O3       3.45468    1.534470    1.421120   2.7511   65.86 -0.2438 -0.0302  0.2136   923.9057  0.111853 -457.630537 -457.623884 -457.622940 -457.661452  26.882 -1477.488766 -1486.646005 -1494.942929 -1373.863185
44071    gdb_44072               O=C1NC23CCC2C1C3       3.11751    1.638290    1.461150   4.0365   76.73 -0.2241  0.0234  0.2475   955.0837  0.149667 -401.888589 -401.881692 -401.880748 -401.919504  28.895 -1763.481013 -1775.151425 -1785.227337 -1640.002929
44072    gdb_44073               O=C1NC23COC2C1C3       3.17291    1.682450    1.492620   4.2193   69.27 -0.2341  0.0092  0.2433   908.6132  0.125608 -437.792964 -437.786404 -437.785460 -437.823590  27.203 -1567.142232 -1577.246382 -1586.136302 -1456.597736
44073    gdb_44074               O=C1OC23CCC2C1C3       3.18405    1.677940    1.496950   4.4693   72.90 -0.2489  0.0122  0.2611   927.6424  0.137768 -421.776705 -421.770237 -421.769293 -421.807261  27.214 -1705.543734 -1716.594795 -1726.077711 -1588.577939
44074    gdb_44075               O=C1OC23CNC2C1C3       3.21874    1.695980    1.506470   3.6805   69.14 -0.2438  0.0034  0.2472   903.9322  0.126194 -437.804281 -437.797867 -437.796923 -437.834836  26.632 -1574.243751 -1584.439517 -1593.329437 -1463.654702
44075    gdb_44076               O=C1OC23COC2C1C3       3.25621    1.708460    1.523830   4.9215   65.64 -0.2580  0.0022  0.2601   884.6502  0.113368 -457.678539 -457.672255 -457.671310 -457.709027  25.765 -1507.610453 -1516.999242 -1525.295539 -1403.716925
44076    gdb_44077               N=C1NC23CCC2OC13       3.89641    1.462410    1.210790   4.1272   74.55 -0.2286  0.0132  0.2419  1023.4648  0.137595 -417.951211 -417.944171 -417.943227 -417.982523  28.371 -1654.172710 -1664.864208 -1674.347124 -1537.321121
44077    gdb_44078               N=C1OC23CCC2CC13       3.74715    1.456380    1.208720   2.9188   77.20 -0.2503  0.0236  0.2738  1043.4615  0.149260 -401.917427 -401.910310 -401.909365 -401.948897  28.745 -1781.577117 -1793.109478 -1803.184762 -1658.447301
44078    gdb_44079               N=C1OC23CCC2NC13       3.84826    1.470570    1.218180   3.6536   73.76 -0.2320  0.0156  0.2476  1020.4674  0.137730 -417.952194 -417.945185 -417.944241 -417.983498  28.233 -1654.789551 -1665.500502 -1674.983418 -1537.932943
44079    gdb_44080               N=C1OC23CCC2OC13       3.90823    1.490880    1.229020   3.3508   70.16 -0.2522  0.0003  0.2525   998.7439  0.125164 -437.831677 -437.824820 -437.823875 -437.862911  27.235 -1591.434988 -1601.352767 -1610.242060 -1481.272018
44080    gdb_44081               N=C1OC23COC2CC13       3.93951    1.456930    1.216180   1.0633   69.94 -0.2630  0.0114  0.2744   999.4645  0.125313 -437.831915 -437.825075 -437.824131 -437.863164  27.081 -1591.584335 -1601.512782 -1610.402702 -1481.430777
44081    gdb_44082               O=C1CC23CCC2CC13       3.63238    1.393060    1.164790   2.9520   79.44 -0.2368 -0.0201  0.2167  1080.6158  0.159803 -385.867712 -385.860219 -385.859275 -385.899764  29.957 -1898.984679 -1911.170276 -1921.839184 -1769.842699
44082    gdb_44083               O=C1CC23CCC2CN13       3.76919    1.459410    1.209910   3.8435   76.04 -0.2382 -0.0001  0.2381  1035.8251  0.148933 -401.925481 -401.918252 -401.917308 -401.957149  28.766 -1786.631075 -1798.093154 -1808.169066 -1663.625505
44083    gdb_44084               O=C1CC23CCC2OC13       3.78121    1.431080    1.189260   3.8025   72.19 -0.2311 -0.0368  0.1943  1033.3744  0.135860 -421.784724 -421.777485 -421.776541 -421.816486  28.442 -1710.575729 -1721.142980 -1730.625896 -1594.366710
44084    gdb_44085               O=C1CC23CCN2CC13       3.81892    1.407900    1.189100   3.2836   75.82 -0.2221 -0.0249  0.1973  1049.5491  0.148174 -401.902973 -401.895649 -401.894705 -401.934886  29.038 -1772.507102 -1783.909568 -1793.985480 -1649.655273
44085    gdb_44086               O=C1CC23COC2CC13       3.80293    1.400290    1.174210   1.6730   72.26 -0.2460 -0.0301  0.2159  1033.7229  0.135978 -421.786834 -421.779642 -421.778698 -421.818578  28.248 -1711.899773 -1722.496517 -1731.979433 -1595.679458
44086    gdb_44087               O=C1CC23COC2CN13       3.94690    1.463470    1.215610   2.5807   68.99 -0.2490 -0.0097  0.2393   991.6778  0.125048 -437.843311 -437.836390 -437.835446 -437.874677  27.078 -1598.735427 -1608.613046 -1617.502966 -1488.655288
44087    gdb_44088               O=C1CC23NCC2NC13       3.79119    1.429410    1.187650   3.6023   72.35 -0.2055 -0.0271  0.1785  1028.0029  0.137001 -417.944081 -417.936832 -417.935888 -417.975755  28.785 -1649.698571 -1660.258920 -1669.741836 -1533.074140
44088    gdb_44089               O=C1CC23NCC2OC13       3.83367    1.458550    1.202680   3.2123   68.65 -0.2213 -0.0403  0.1811  1003.5055  0.124583 -437.823763 -437.816700 -437.815756 -437.855317  27.709 -1586.468881 -1596.257394 -1605.147314 -1476.506714
44089    gdb_44090               O=C1CC23OCC2CC13       3.69476    1.447740    1.195170   2.5356   72.09 -0.2350 -0.0283  0.2068  1024.0426  0.135986 -421.788518 -421.781357 -421.780413 -421.820186  28.303 -1712.956498 -1723.572695 -1733.055611 -1596.688493
44090    gdb_44091               O=C1CC23OCC2NC13       3.79775    1.456070    1.200640   3.0366   68.58 -0.2183 -0.0333  0.1850  1003.5021  0.124351 -437.822492 -437.815385 -437.814441 -437.854063  27.917 -1585.671317 -1595.432220 -1604.322140 -1475.719818
44091    gdb_44092               O=C1CC23OCC2OC13       3.83958    1.484000    1.216620   2.5353   64.90 -0.2342 -0.0469  0.1873   979.1314  0.111923 -457.701285 -457.694372 -457.693428 -457.732713  26.823 -1521.883773 -1530.877859 -1539.174783 -1418.580103
44092    gdb_44093               O=C1NC23CCC2CC13       3.76702    1.420170    1.186200   3.7788   76.21 -0.2386  0.0242  0.2628  1049.5720  0.149550 -401.940933 -401.933765 -401.932820 -401.972437  28.942 -1796.327344 -1807.827701 -1817.902986 -1673.218863
44093    gdb_44094               O=C1NC23CCC2OC13       3.92930    1.455340    1.207900   4.5279   69.10 -0.2355  0.0037  0.2392  1004.3210  0.125546 -437.855980 -437.849086 -437.848142 -437.887228  27.391 -1606.685339 -1616.579901 -1625.469821 -1496.531154
44094    gdb_44095               O=C1NC23COC2CC13       3.95504    1.422560    1.194500   2.2729   68.97 -0.2512  0.0117  0.2629  1004.5787  0.125702 -437.857300 -437.850435 -437.849491 -437.888548  27.214 -1607.513651 -1617.426410 -1626.316330 -1497.359466
44095    gdb_44096               O=C1OC23CCC2CC13       3.77086    1.454780    1.209130   4.3456   71.81 -0.2689  0.0056  0.2745  1022.7466  0.137274 -421.821384 -421.814432 -421.813488 -421.852753  27.714 -1733.580209 -1744.327555 -1753.810471 -1617.124578
44096    gdb_44097               O=C1OC23CCC2NC13       3.87393    1.470550    1.218970   5.1110   68.27 -0.2368 -0.0019  0.2349   999.3204  0.125742 -437.855678 -437.848829 -437.847885 -437.886891  27.215 -1606.495831 -1616.418631 -1625.308551 -1496.319683
44097    gdb_44098               O=C1OC23CCC2OC13       3.93307    1.488790    1.228930   4.3629   64.71 -0.2584 -0.0176  0.2407   978.6292  0.113157 -457.734129 -457.727430 -457.726485 -457.765276  26.222 -1542.493678 -1551.622052 -1559.918348 -1439.013679
44098    gdb_44099               O=C1OC23COC2CC13       3.96682    1.453710    1.215700   2.4139   64.71 -0.2709 -0.0077  0.2633   979.4269  0.113324 -457.735276 -457.728600 -457.727656 -457.766428  26.052 -1543.213431 -1552.356237 -1560.653161 -1439.736569
44099    gdb_44100            C1CC2=C(C1)CC(=O)C2       4.09761    1.161260    0.932780   2.8721   81.94 -0.2305 -0.0135  0.2170  1245.9151  0.160875 -385.945071 -385.937248 -385.936303 -385.977851  30.088 -1947.528147 -1959.506667 -1970.174947 -1818.842994
44100    gdb_44101            C1CC2=C(C1)NC(=O)C2       4.30735    1.187390    0.954750   3.5186   78.98 -0.2002  0.0068  0.2069  1207.5689  0.150159 -402.013322 -402.005586 -402.004641 -402.045722  29.686 -1841.752093 -1852.896025 -1862.971310 -1719.205860
44101    gdb_44102              C1C(=O)CC2=C1COC2       4.35800    1.160700    0.937920   0.8939   74.82 -0.2348 -0.0232  0.2116  1194.4397  0.136800 -421.858244 -421.850644 -421.849699 -421.890838  28.466 -1756.710190 -1767.050911 -1776.533200 -1641.023259
44102    gdb_44103              C1C2=C(COC2)NC1=O       4.60263    1.184890    0.959220   1.5716   71.69 -0.2113 -0.0040  0.2073  1157.5802  0.125810 -437.923612 -437.915968 -437.915024 -437.956177  28.207 -1649.125027 -1658.548958 -1667.438878 -1539.797272
44103    gdb_44104              O=C1CC2=CCC3C1C23       3.14097    1.684670    1.474190   2.8342   79.03 -0.2279 -0.0246  0.2033   932.0423  0.138141 -384.674492 -384.667968 -384.667024 -384.705268  27.046 -1778.080009 -1789.096557 -1798.579473 -1661.508290
44104    gdb_44105              O=C1CC2=CCC3C2N13       3.00581    1.838440    1.650250   3.4428   74.46 -0.2394 -0.0345  0.2049   869.2350  0.126319 -400.715092 -400.708707 -400.707763 -400.745713  26.194 -1654.952704 -1665.167295 -1674.057215 -1544.661094
44105    gdb_44106              O=C1CC2=CCN3C1C23       3.15037    1.743640    1.527640   2.4241   75.09 -0.2315 -0.0383  0.1933   896.5889  0.126021 -400.702009 -400.695548 -400.694604 -400.732766  26.387 -1646.743003 -1656.909904 -1665.799824 -1536.536735
44106    gdb_44107              O=C1CC2=NCC3C1N23       3.35543    1.734550    1.505240   2.0795   70.68 -0.2560 -0.0504  0.2056   883.0696  0.114947 -416.778293 -416.772067 -416.771122 -416.808836  25.155 -1546.007728 -1555.432914 -1563.729210 -1442.044547
44107    gdb_44108              O=C1NC2=CCC3C1C23       3.39936    1.670350    1.444120   3.0817   74.77 -0.2189 -0.0251  0.1938   916.9091  0.127089 -400.723245 -400.716892 -400.715948 -400.753800  26.329 -1660.068784 -1670.303456 -1679.193376 -1549.735759
44108    gdb_44109              O=C1NC2=CCC3C2N13       3.27744    1.796610    1.582980   3.9498   70.64 -0.2291 -0.0401  0.1889   861.5685  0.115055 -416.758196 -416.751943 -416.750999 -416.788693  25.543 -1533.396680 -1542.804923 -1551.101847 -1429.404634
44109    gdb_44110              O=C1NC2=CCN3C1C23       3.42135    1.719940    1.486020   2.7423   70.92 -0.2286 -0.0386  0.1900   884.2573  0.114825 -416.748654 -416.742347 -416.741403 -416.779199  25.752 -1527.408989 -1536.783346 -1545.080270 -1423.447063
44110    gdb_44111              O=C1NC2=NCC3C1C23       3.49167    1.708060    1.458230   3.3071   70.20 -0.2461 -0.0390  0.2071   890.4642  0.115567 -416.782010 -416.775830 -416.774886 -416.812448  25.288 -1548.340179 -1557.794230 -1566.091154 -1444.311110
44111    gdb_44112              O=C1NC2=NCC3C1N23       3.64993    1.728610    1.473860   2.3676   66.34 -0.2551 -0.0410  0.2141   867.1368  0.104162 -432.831507 -432.825503 -432.824558 -432.861840  24.157 -1430.795821 -1439.471133 -1447.174433 -1333.078237
44112    gdb_44113              O=C1NC2=NCC3C2N13       3.38369    1.827030    1.588620   3.6318   66.29 -0.2528 -0.0533  0.1995   838.7049  0.103400 -432.815186 -432.809090 -432.808146 -432.845568  24.581 -1420.554247 -1429.171828 -1436.875756 -1322.867411
44113    gdb_44114              O=C1OC2=NCC3C1C23       3.62244    1.723020    1.465990   5.0505   66.04 -0.2706 -0.0533  0.2173   871.0959  0.102609 -436.654546 -436.648497 -436.647552 -436.684914  24.474 -1480.626311 -1489.274012 -1496.977313 -1383.290880
44114    gdb_44115              O=C1OC2=NCC3C2N13       3.51340    1.831330    1.587220   5.0573   62.44 -0.2675 -0.0681  0.1994   823.0558  0.090288 -452.685572 -452.679585 -452.678641 -452.715901  23.871 -1351.491234 -1359.288660 -1366.399592 -1260.508704
44115    gdb_44116              N=C1CC2C(O1)C2C#C       2.51221    1.654230    1.334350   2.8560   75.00 -0.2450  0.0185  0.2635   997.7565  0.124477 -400.717668 -400.710015 -400.709071 -400.749994  29.690 -1656.569167 -1665.988077 -1674.877997 -1547.347460
44116    gdb_44117              N=C1CC2C(O1)C2C#N       2.57209    1.632940    1.337220   5.4128   70.01 -0.2681  0.0021  0.2703   977.9670  0.114128 -416.823141 -416.815829 -416.814885 -416.855355  27.630 -1574.150252 -1582.893963 -1591.190887 -1471.235639
44117    gdb_44118              N=C1OC2C(O1)C2C#C       2.65592    1.697640    1.361310   3.8123   68.08 -0.2531  0.0286  0.2817   951.4454  0.100496 -436.641052 -436.633740 -436.632796 -436.673079  27.962 -1472.158704 -1480.013862 -1487.717790 -1375.864311
44118    gdb_44119              N=C1OC2C(O1)C2C#N       2.72610    1.667560    1.359880   5.9957   63.28 -0.2717  0.0073  0.2790   933.8678  0.090075 -452.744831 -452.737859 -452.736915 -452.776718  25.947 -1388.676789 -1395.856120 -1402.967052 -1298.671919
44119    gdb_44120              O=C1CC2C(C#C)N2C1       2.41472    1.696720    1.351160   1.9386   73.70 -0.2323 -0.0243  0.2080   985.9010  0.123589 -400.712689 -400.704931 -400.703987 -400.745164  29.928 -1653.444799 -1662.797821 -1671.687741 -1544.316592
44120    gdb_44121              O=C1CC2C(C#N)N2C1       2.49940    1.651090    1.348450   4.1296   68.60 -0.2515 -0.0382  0.2133   969.6402  0.113186 -416.816442 -416.809010 -416.808066 -416.848833  27.917 -1569.946569 -1578.614979 -1586.911903 -1467.143025
44121    gdb_44122              O=C1CC2C(C1)C2C#C       2.35747    1.655050    1.324280   2.8906   77.05 -0.2405 -0.0164  0.2241  1018.3226  0.135446 -384.679224 -384.671298 -384.670354 -384.711896  30.815 -1781.049382 -1791.186162 -1800.669078 -1665.667420
44122    gdb_44123              O=C1CC2C(C1)C2C#N       2.43314    1.611580    1.319720   5.6180   71.88 -0.2531 -0.0296  0.2234  1002.5462  0.125160 -400.785244 -400.777667 -400.776722 -400.817815  28.718 -1698.973715 -1708.440316 -1717.329608 -1589.905748
44123    gdb_44124              O=C1CC2C(N1)C2C#C       2.47445    1.646460    1.317340   3.5250   74.14 -0.2371  0.0189  0.2560  1000.1445  0.124940 -400.746595 -400.738890 -400.737946 -400.778878  30.013 -1674.721120 -1684.107399 -1692.997319 -1565.472430
44124    gdb_44125              O=C1CC2C(N1)C2C#N       2.55029    1.608120    1.313200   5.9253   69.18 -0.2567  0.0024  0.2590   983.9597  0.114578 -416.852357 -416.844986 -416.844042 -416.884521  27.981 -1592.483555 -1601.190242 -1609.487166 -1489.537566
44125    gdb_44126              O=C1CC2C(O1)C2C#C       2.54479    1.654950    1.337540   4.0377   70.17 -0.2567  0.0043  0.2610   977.5103  0.112362 -420.620465 -420.613007 -420.612062 -420.652610  28.682 -1607.844348 -1616.497069 -1624.793366 -1505.246626
44126    gdb_44127              O=C1CC2C(O1)C2C#N       2.61851    1.621440    1.335660   6.2927   65.17 -0.2886 -0.0121  0.2765   960.2615  0.101981 -436.724982 -436.717859 -436.716915 -436.757002  26.651 -1524.825535 -1532.799292 -1540.503220 -1428.526749
44127    gdb_44128              O=C1NC2C(N1)C2C#C       2.50947    1.727300    1.350930   3.6427   70.42 -0.2305  0.0333  0.2637   963.0970  0.113736 -416.802991 -416.795391 -416.794446 -416.835057  29.556 -1561.505946 -1570.068934 -1578.365230 -1458.498461
44128    gdb_44129              O=C1NC2C(N1)C2C#N       2.58967    1.677680    1.342230   5.7546   65.66 -0.2547  0.0146  0.2693   949.3769  0.103304 -432.908704 -432.901421 -432.900477 -432.940660  27.579 -1479.237633 -1487.110361 -1494.814289 -1382.538496
44129    gdb_44130              O=C1NC2C(O1)C2C#C       2.59186    1.718460    1.359690   4.4854   66.79 -0.2479  0.0276  0.2754   946.3361  0.101185 -436.677298 -436.669948 -436.669003 -436.709260  28.173 -1494.903396 -1502.734708 -1510.438008 -1398.568214
44130    gdb_44131              O=C1NC2C(O1)C2C#N       2.67696    1.670600    1.351600   6.4977   62.02 -0.2758  0.0073  0.2831   932.1854  0.090766 -452.781638 -452.774608 -452.773664 -452.813482  26.195 -1411.773513 -1418.916448 -1426.027380 -1321.741659
44131    gdb_44132              O=C1OC2C(O1)C2C#C       2.67968    1.713730    1.370660   4.6013   63.24 -0.2638  0.0213  0.2851   928.6557  0.088690 -456.549537 -456.542457 -456.541512 -456.581387  26.699 -1427.003157 -1434.115344 -1441.225648 -1337.335258
44132    gdb_44133              O=C1OC2C(O1)C2C#N       2.76368    1.669900    1.363620   6.7570   58.44 -0.3069 -0.0004  0.3065   914.0090  0.078258 -472.652151 -472.645408 -472.644464 -472.683851  24.709 -1342.790194 -1349.224671 -1355.742607 -1259.405543
44133    gdb_44134             N=C1OC2C(C12)N1CC1       5.06356    0.953940    0.873730   2.9667   76.29 -0.2525  0.0191  0.2717  1320.6016  0.135872 -417.934254 -417.926569 -417.925624 -417.966928  29.344 -1643.532040 -1653.818795 -1663.301083 -1527.535119
44134    gdb_44135             N=C1OC2C(C3CC3)C12       3.46606    1.121820    1.026970   2.6633   78.18 -0.2525  0.0193  0.2719  1222.5182  0.148092 -401.900441 -401.892656 -401.891712 -401.933411  30.100 -1770.918249 -1782.031434 -1792.107346 -1648.729697
44135    gdb_44136             N=C1OC2C(C3CN3)C12       3.25006    1.355220    1.204990   3.6724   73.54 -0.2418  0.0100  0.2517  1068.7940  0.137190 -417.938553 -417.931057 -417.930113 -417.970939  28.949 -1646.229701 -1656.635055 -1666.117971 -1530.052057
44136    gdb_44137             N=C1OC2C(C3CO3)C12       3.62322    1.114560    1.030040   1.8528   70.81 -0.2651  0.0107  0.2759  1177.4963  0.124070 -437.821696 -437.814156 -437.813212 -437.854516  28.383 -1585.171820 -1594.661011 -1603.550931 -1476.004079
44137    gdb_44138             O=C1CC2C(C12)N1CC1       4.57366    0.957590    0.862480   3.4464   78.91 -0.2383 -0.0083  0.2301  1342.7271  0.147204 -401.899910 -401.892008 -401.891064 -401.932821  30.250 -1770.585042 -1781.624808 -1791.700720 -1648.359466
44138    gdb_44139             O=C1CC2C(C3CC3)C12       3.31250    1.098410    1.004820   3.2435   80.75 -0.2376 -0.0079  0.2296  1255.4081  0.159383 -385.864475 -385.856459 -385.855515 -385.897720  31.081 -1896.953432 -1908.810842 -1919.479750 -1768.560070
44139    gdb_44140             O=C1CC2C(C3CC3)N12       3.21336    1.213910    1.064540   3.9285   76.59 -0.2424 -0.0077  0.2347  1180.4847  0.147788 -401.912561 -401.904672 -401.903728 -401.945663  30.231 -1778.523658 -1789.571582 -1799.647494 -1656.417937
44140    gdb_44141             O=C1CC2C(C3CN3)N12       2.89919    1.482990    1.201060   3.0815   71.21 -0.2512 -0.0180  0.2333  1048.7884  0.136671 -417.949051 -417.941321 -417.940377 -417.982026  29.166 -1652.817290 -1663.075808 -1672.558724 -1537.009249
44141    gdb_44142             O=C1CC2C(C3CO3)C12       2.85200    1.405950    1.161540   3.0378   71.64 -0.2467 -0.0165  0.2302  1076.9454  0.135496 -421.784755 -421.777008 -421.776064 -421.817737  29.237 -1710.595182 -1720.843659 -1730.326575 -1595.151723
44142    gdb_44143             O=C1CC2C(C3CO3)N12       3.33095    1.203110    1.065500   2.1299   69.42 -0.2525 -0.0172  0.2353  1138.3383  0.123773 -437.832237 -437.824605 -437.823660 -437.865138  28.494 -1591.786393 -1601.217853 -1610.107145 -1482.669480
44143    gdb_44144               O=C1CC2C1N2C1CC1       3.40281    1.165810    1.062340   2.3995   77.64 -0.2314 -0.0205  0.2109  1188.4775  0.147205 -401.896862 -401.889013 -401.888069 -401.929890  30.295 -1768.672395 -1779.745418 -1789.821330 -1646.520238
44144    gdb_44145             O=C1CN2C(C3CC3)C12       3.48761    1.100550    1.032830   2.6075   77.21 -0.2403 -0.0236  0.2167  1219.3956  0.147801 -401.899576 -401.891747 -401.890802 -401.932549  30.146 -1770.375454 -1781.461028 -1791.536312 -1648.188784
44145    gdb_44146             O=C1CN2C(C3CN3)C12       3.56894    1.106410    1.043960   2.4924   74.06 -0.2473 -0.0291  0.2182  1187.4173  0.136578 -417.938775 -417.931085 -417.930141 -417.971765  29.150 -1646.369008 -1656.652625 -1666.135541 -1530.570380
44146    gdb_44147             O=C1CN2C(C3CO3)C12       3.09018    1.402060    1.238000   3.6508   69.18 -0.2427 -0.0226  0.2200  1034.3913  0.123750 -437.816644 -437.809081 -437.808137 -437.849436  28.375 -1582.001645 -1591.476403 -1600.366323 -1472.816334
44147    gdb_44148             O=C1NC2C(C12)N1CC1       4.56143    1.021610    0.932230   3.4983   74.78 -0.2336  0.0111  0.2446  1249.4044  0.136577 -417.955129 -417.947492 -417.946548 -417.987605  29.392 -1656.631290 -1666.948166 -1676.431082 -1540.510122
44148    gdb_44149             O=C1NC2C(C3CC3)C12       3.23229    1.222120    1.135080   3.7072   75.30 -0.2444  0.0052  0.2496  1142.3922  0.148546 -401.921411 -401.913580 -401.912636 -401.954883  30.076 -1784.077113 -1795.161432 -1805.237344 -1662.203570
44149    gdb_44150             O=C1NC2C(C3CO3)C12       3.42778    1.141460    1.042110   2.5919   69.50 -0.2517  0.0008  0.2525  1162.3387  0.124599 -437.845071 -437.837527 -437.836583 -437.877907  28.401 -1599.839843 -1609.326524 -1618.216444 -1490.682142
44150    gdb_44151             O=C1OC2C(C12)N1CC1       5.11369    0.950400    0.872990   4.4380   70.84 -0.2611  0.0008  0.2619  1298.5271  0.123864 -437.838264 -437.830735 -437.829791 -437.870878  28.314 -1595.568389 -1605.064483 -1613.954403 -1486.271382
44151    gdb_44152             O=C1OC2C(C3CC3)C12       3.50521    1.122790    1.026640   4.1443   72.96 -0.2692  0.0011  0.2703  1201.3887  0.136038 -421.804415 -421.796787 -421.795843 -421.837283  29.095 -1722.932009 -1733.255159 -1742.738075 -1607.417014
44152    gdb_44153             O=C1OC2C(C3CN3)C12       3.27631    1.358610    1.204780   5.0588   68.49 -0.2475 -0.0089  0.2386  1049.1939  0.125130 -437.841884 -437.834537 -437.833593 -437.874208  27.948 -1597.839972 -1607.450272 -1616.340192 -1488.360987
44153    gdb_44154             O=C1OC2C(C3CO3)C12       3.66841    1.113810    1.028840   3.5791   65.63 -0.2768 -0.0080  0.2688  1157.1578  0.112046 -457.725016 -457.717642 -457.716698 -457.757712  27.362 -1536.775189 -1545.479993 -1553.776917 -1434.267201
44154    gdb_44155              N=C1OC2C(CC#C)C12       4.13720    0.976020    0.944090   2.2513   76.44 -0.2656  0.0097  0.2752  1266.1491  0.123147 -400.680021 -400.671897 -400.670953 -400.713378  30.634 -1632.945335 -1642.068689 -1650.958609 -1524.370591
44155    gdb_44156              N=C1OC2C(CC#N)C12       4.13596    0.980130    0.945390   2.8491   71.25 -0.2803 -0.0051  0.2753  1235.4962  0.112866 -416.787576 -416.779824 -416.778879 -416.820768  28.541 -1551.832895 -1560.300501 -1568.596797 -1449.531985
44156    gdb_44157              O=C1CC2C(CC#C)C12       2.99655    1.130420    0.966020   3.2860   78.40 -0.2430 -0.0143  0.2287  1242.3803  0.134461 -384.642889 -384.634535 -384.633590 -384.676565  31.609 -1758.248843 -1768.117049 -1777.599338 -1643.496899
44157    gdb_44158              O=C1CC2C(CC#C)N12       3.03533    1.230780    1.029390   3.9494   74.16 -0.2491 -0.0153  0.2338  1166.4054  0.122764 -400.688833 -400.680611 -400.679667 -400.722303  30.754 -1638.474945 -1647.536802 -1656.426722 -1529.971108
44158    gdb_44159              O=C1CC2C(CC#N)C12       3.03413    1.123840    0.964610   5.3557   73.44 -0.2557 -0.0277  0.2281  1217.6377  0.124207 -400.750215 -400.742236 -400.741292 -400.783698  29.515 -1676.992702 -1686.207044 -1695.096964 -1568.497024
44159    gdb_44160              O=C1CC2C(CC#N)N12       3.08154    1.217880    1.024230   6.4045   69.30 -0.2632 -0.0296  0.2335  1145.6818  0.112462 -416.794668 -416.786813 -416.785869 -416.827958  28.698 -1556.283188 -1564.686161 -1572.983085 -1454.043775
44160    gdb_44161                O=C1CC2C1N2CC#C       2.27028    1.861310    1.273910   2.5078   74.07 -0.2281 -0.0163  0.2117   998.9681  0.122202 -400.668718 -400.660476 -400.659531 -400.702149  30.865 -1625.852601 -1634.901908 -1643.791201 -1517.324292
44161    gdb_44162                O=C1CC2C1N2CC#N       3.10981    1.179610    1.004940   5.1349   70.35 -0.2519 -0.0417  0.2102  1163.8728  0.111941 -416.776304 -416.768442 -416.767498 -416.809791  28.745 -1544.759613 -1553.158194 -1561.455118 -1442.643819
44162    gdb_44163              O=C1CN2C(CC#C)C12       3.86129    1.013820    0.994360   1.9997   75.12 -0.2485 -0.0314  0.2171  1221.4925  0.122790 -400.677058 -400.668900 -400.667956 -400.710484  30.654 -1631.086026 -1640.188044 -1649.077964 -1522.554580
44163    gdb_44164              O=C1CN2C(CC#N)C12       3.88624    1.008620    0.985710   2.3773   70.07 -0.2627 -0.0460  0.2167  1201.1994  0.112412 -416.783015 -416.775207 -416.774263 -416.816318  28.638 -1548.970826 -1557.403292 -1565.700216 -1446.739570
44164    gdb_44165              O=C1NC2C(CC#C)C12       3.05439    1.168650    0.992220   3.6998   74.35 -0.2476  0.0028  0.2504  1196.4410  0.123546 -400.701813 -400.693671 -400.692727 -400.735212  30.722 -1646.620012 -1655.732070 -1664.621990 -1538.071622
44165    gdb_44166              O=C1NC2C(CC#N)C12       3.08824    1.163960    0.990860   5.5280   69.53 -0.2628 -0.0103  0.2525  1171.5780  0.113291 -416.808925 -416.801167 -416.800223 -416.842072  28.635 -1565.229584 -1573.693426 -1581.990350 -1462.900437
44166    gdb_44167              O=C1OC2C(CC#C)C12       4.22049    0.971360    0.939280   3.8400   71.12 -0.2715 -0.0084  0.2631  1248.4475  0.111102 -420.583302 -420.575337 -420.574393 -420.616556  29.610 -1584.524231 -1592.858805 -1601.155729 -1482.622417
44167    gdb_44168              O=C1OC2C(CC#N)C12       4.22775    0.974000    0.939040   3.7416   65.98 -0.2974 -0.0235  0.2739  1219.1369  0.100817 -436.690082 -436.682493 -436.681549 -436.723145  27.524 -1502.925471 -1510.606808 -1518.310736 -1407.281176
44168    gdb_44169              N=C1NC2C(OC12)C#C       5.56429    1.051650    0.960750   3.9161   74.71 -0.2426  0.0006  0.2432  1184.1986  0.112205 -416.726469 -416.718724 -416.717780 -416.758894  29.441 -1513.487702 -1521.959701 -1530.256625 -1410.705493
44169    gdb_44170              N=C1NC2C(OC12)C#N       5.58232    1.053700    0.962420   4.3481   69.24 -0.2593 -0.0190  0.2403  1156.3429  0.101767 -432.830430 -432.823011 -432.822067 -432.862687  27.504 -1430.119994 -1437.907381 -1445.611309 -1333.609737
44170    gdb_44171              N=C1OC2C(CC12)C#C       5.42282    1.025520    0.940260   2.0365   76.88 -0.2611  0.0175  0.2786  1218.0297  0.124112 -400.695660 -400.687891 -400.686947 -400.728265  29.698 -1642.758949 -1652.105068 -1660.994988 -1533.712317
44171    gdb_44172              N=C1OC2C(CC12)C#N       5.41069    1.028560    0.942290   1.6271   71.45 -0.2820  0.0016  0.2836  1188.9623  0.113830 -416.801857 -416.794458 -416.793514 -416.834255  27.610 -1560.794351 -1569.483468 -1577.780392 -1457.995199
44172    gdb_44173              N=C1OC2C(NC12)C#C       5.72287    1.041580    0.958830   3.1431   73.56 -0.2455  0.0044  0.2499  1184.5167  0.112565 -416.728477 -416.720817 -416.719873 -416.760876  29.116 -1514.747740 -1523.273077 -1531.570001 -1411.949216
44173    gdb_44174              N=C1OC2C(NC12)C#N       5.74083    1.044210    0.961380   1.0750   68.15 -0.2670 -0.0150  0.2520  1155.8425  0.102118 -432.832752 -432.825431 -432.824487 -432.864952  27.165 -1431.577070 -1439.425952 -1447.129880 -1335.031045
44174    gdb_44175              N=C1OC2C(OC12)C#C       5.82534    1.054010    0.966840   2.9491   70.18 -0.2726 -0.0125  0.2601  1163.4929  0.099947 -436.607533 -436.600040 -436.599096 -436.639829  28.067 -1451.125230 -1458.866809 -1466.570737 -1354.999636
44175    gdb_44176              N=C1OC2C(OC12)C#N       5.83502    1.057140    0.969800   2.6262   64.73 -0.2922 -0.0331  0.2591  1134.8101  0.089493 -452.710191 -452.703036 -452.702092 -452.742303  26.110 -1366.939878 -1374.004374 -1381.115306 -1277.076196
44176    gdb_44177              O=C1CC2C(CC12)C#C       4.96082    1.006060    0.913830   2.1924   79.32 -0.2440 -0.0269  0.2171  1252.7240  0.134672 -384.647303 -384.639183 -384.638239 -384.680607  30.971 -1761.018667 -1771.033711 -1780.516627 -1646.033291
44177    gdb_44178              O=C1CC2C(CC12)C#N       4.96049    1.009020    0.916160   1.7148   73.76 -0.2580 -0.0408  0.2171  1222.8724  0.124491 -400.754570 -400.746831 -400.745886 -400.787650  28.832 -1679.725504 -1689.090448 -1697.979741 -1570.976939
44178    gdb_44179              O=C1CC2C(CN12)C#C       4.89503    1.052780    0.945590   3.0992   76.21 -0.2455 -0.0100  0.2355  1206.3106  0.123866 -400.701367 -400.693553 -400.692609 -400.733959  29.709 -1646.340143 -1655.658024 -1664.547944 -1537.285353
44179    gdb_44180              O=C1CC2C(CN12)C#N       4.89457    1.055870    0.947990   1.6932   70.69 -0.2629 -0.0258  0.2371  1176.9652  0.113593 -416.806917 -416.799471 -416.798526 -416.839316  27.625 -1563.969546 -1572.629170 -1580.925467 -1461.171022
44180    gdb_44181              O=C1CC2C(NC12)C#C       5.30594    1.012630    0.935060   3.1610   75.94 -0.2286 -0.0280  0.2006  1219.5872  0.123298 -400.682837 -400.674820 -400.673876 -400.715701  30.414 -1634.712401 -1643.902898 -1652.792818 -1525.828294
44181    gdb_44182              O=C1CC2C(NC12)C#N       5.31540    1.015780    0.938070   1.4644   70.40 -0.2460 -0.0432  0.2028  1190.1883  0.112973 -416.788429 -416.780774 -416.779830 -416.821061  28.391 -1552.368160 -1560.896635 -1569.193559 -1449.715845
44182    gdb_44183              O=C1CC2C(OC12)C#C       5.38207    1.032290    0.941700   3.5333   72.53 -0.2424 -0.0435  0.1989  1196.5726  0.110697 -420.561595 -420.553743 -420.552799 -420.594448  29.315 -1570.902893 -1579.308376 -1587.605300 -1468.749448
44183    gdb_44184              O=C1CC2C(OC12)C#N       5.38925    1.035150    0.944560   3.2319   66.90 -0.2603 -0.0607  0.1996  1167.6956  0.100349 -436.665383 -436.657886 -436.656942 -436.698018  27.306 -1487.426626 -1495.165694 -1502.869622 -1391.513758
44184    gdb_44185              O=C1CN2C(CC12)C#C       5.09013    1.030900    0.932770   1.5231   76.00 -0.2451 -0.0369  0.2081  1217.8396  0.122911 -400.677933 -400.669981 -400.669037 -400.710958  30.066 -1631.635097 -1640.866382 -1649.756302 -1522.852019
44185    gdb_44186              O=C1CN2C(CC12)C#N       5.11081    1.033480    0.934420   2.3297   70.33 -0.2646 -0.0517  0.2129  1188.8824  0.112660 -416.783641 -416.776056 -416.775112 -416.816456  27.986 -1549.363647 -1557.936047 -1566.232971 -1446.826166
44186    gdb_44187              O=C1NC2C(CC12)C#C       5.29003    1.015150    0.930530   3.0082   75.97 -0.2496  0.0210  0.2706  1219.9217  0.124359 -400.719291 -400.711443 -400.710498 -400.751934  30.009 -1657.587614 -1666.884160 -1675.773452 -1548.564828
44187    gdb_44188              O=C1NC2C(CC12)C#N       5.29425    1.016760    0.931430   1.2778   70.61 -0.2658  0.0066  0.2724  1191.7370  0.114093 -416.826044 -416.818558 -416.817613 -416.858506  27.922 -1575.971911 -1584.606435 -1592.902731 -1473.212919
44188    gdb_44189              O=C1NC2C(NC12)C#C       5.60815    1.030640    0.947280   4.0605   72.56 -0.2323  0.0111  0.2434  1187.1222  0.112779 -416.752726 -416.744957 -416.744013 -416.785187  29.506 -1529.964206 -1538.421145 -1546.718069 -1427.204587
44189    gdb_44190              O=C1NC2C(NC12)C#N       5.63414    1.032140    0.948880   1.7512   67.25 -0.2508 -0.0079  0.2429  1159.1647  0.102363 -432.857720 -432.850289 -432.849345 -432.889991  27.541 -1447.244714 -1455.024571 -1462.728499 -1350.743243
44190    gdb_44191              O=C1NC2C(OC12)C#C       5.68072    1.044760    0.957610   4.2534   69.14 -0.2493 -0.0064  0.2429  1164.7659  0.100211 -436.631613 -436.624032 -436.623087 -436.663963  28.390 -1466.235647 -1473.922005 -1481.625305 -1370.143939
44191    gdb_44192              O=C1NC2C(OC12)C#N       5.70443    1.046270    0.959020   3.2576   63.78 -0.2679 -0.0263  0.2416  1137.2469  0.089776 -452.734947 -452.727698 -452.726754 -452.767127  26.435 -1382.474491 -1389.480001 -1396.590933 -1292.653480
44192    gdb_44193              O=C1OC2C(CC12)C#C       5.48243    1.024300    0.940950   3.6169   71.38 -0.2739 -0.0003  0.2736  1195.1934  0.112166 -420.599775 -420.592179 -420.591235 -420.632266  28.625 -1594.861187 -1603.427312 -1611.724236 -1492.480583
44193    gdb_44194              O=C1OC2C(CC12)C#N       5.47751    1.027040    0.942910   1.3691   66.08 -0.2949 -0.0161  0.2788  1166.3813  0.101867 -436.705249 -436.698018 -436.697074 -436.737537  26.556 -1512.442900 -1520.348885 -1528.052813 -1416.312286
44194    gdb_44195              O=C1OC2C(NC12)C#C       5.76496    1.042400    0.960680   4.6770   67.96 -0.2500 -0.0099  0.2400  1160.6043  0.100586 -436.632104 -436.624605 -436.623661 -436.664411  28.077 -1466.543754 -1474.281567 -1481.985495 -1370.425063
44195    gdb_44196              O=C1OC2C(NC12)C#N       5.78315    1.045230    0.963550   1.3778   62.69 -0.2711 -0.0283  0.2427  1131.8827  0.090133 -452.735611 -452.728451 -452.727507 -452.767716  26.132 -1382.891157 -1389.952515 -1397.063447 -1293.023083
44196    gdb_44197              O=C1OC2C(OC12)C#C       5.86670    1.053770    0.968290   4.0013   64.65 -0.2724 -0.0273  0.2451  1140.6415  0.087967 -456.510111 -456.502780 -456.501836 -456.542315  27.027 -1402.262987 -1409.217669 -1416.328601 -1312.817226
44197    gdb_44198              O=C1OC2C(OC12)C#N       5.87957    1.056720    0.971230   1.5161   59.33 -0.2935 -0.0477  0.2459  1112.2334  0.077504 -472.611833 -472.604837 -472.603893 -472.643852  25.080 -1317.490286 -1323.766004 -1330.283939 -1234.305810
44198    gdb_44199               N=C1OC2C1C21CCC1       4.08403    1.161000    1.116700   2.9429   78.34 -0.2544  0.0189  0.2733  1150.4244  0.148267 -401.905182 -401.897585 -401.896641 -401.937499  29.678 -1773.893269 -1785.124426 -1795.200338 -1651.294954
44199    gdb_44200               N=C1OC2C1C21CCO1       4.15834    1.196030    1.139480   2.3956   71.17 -0.2389  0.0162  0.2552  1095.1972  0.124225 -437.824818 -437.817427 -437.816483 -437.857097  28.172 -1587.130903 -1596.713593 -1605.603513 -1477.623680
44200    gdb_44201               N=C1OC2C1C21COC1       4.13765    1.163060    1.108290   2.1741   70.63 -0.2562  0.0081  0.2643  1109.8004  0.124382 -437.819225 -437.811824 -437.810880 -437.851596  27.886 -1583.621245 -1593.197660 -1602.087580 -1474.171753
44201    gdb_44202               O=C1CC2C1C21CCC1       3.81541    1.129770    1.103000   3.4730   80.83 -0.2359 -0.0069  0.2291  1181.1354  0.159486 -385.870216 -385.862381 -385.861437 -385.902859  30.635 -1900.555961 -1912.526950 -1923.195858 -1771.784839
44202    gdb_44203               O=C1CC2C1C21CCO1       3.86125    1.174360    1.123420   2.9950   73.83 -0.2362 -0.0123  0.2239  1124.0002  0.135450 -421.791447 -421.783809 -421.782865 -421.824043  29.153 -1714.794472 -1725.111347 -1734.594263 -1599.108795
44203    gdb_44204               O=C1CC2C1C21COC1       3.84246    1.143440    1.097910   2.7819   73.17 -0.2466 -0.0180  0.2286  1136.0522  0.135698 -421.785615 -421.778008 -421.777064 -421.818185  28.813 -1711.134839 -1721.471168 -1730.954084 -1595.432847
44204    gdb_44205               O=C1CC2N1C21CCC1       3.64033    1.244890    1.173160   3.9430   76.44 -0.2430 -0.0087  0.2342  1111.8437  0.147871 -401.921011 -401.913336 -401.912392 -401.953398  29.805 -1783.826109 -1795.008320 -1805.084232 -1661.271719
44205    gdb_44206               O=C1CC2N1C21COC1       3.67857    1.260560    1.166650   3.4764   68.90 -0.2557 -0.0210  0.2346  1068.5989  0.123947 -437.834687 -437.827209 -437.826265 -437.867082  28.032 -1593.323790 -1602.851886 -1611.741806 -1483.889358
44206    gdb_44207               O=C1CN2C1C21CCC1       3.71650    1.200280    1.140990   2.7113   77.27 -0.2409 -0.0235  0.2174  1132.3417  0.147783 -401.908565 -401.900929 -401.899985 -401.940895  29.777 -1776.016132 -1787.222816 -1797.298728 -1653.425974
44207    gdb_44208               O=C1CN2C1C21COC1       4.00088    1.162300    1.121640   1.1481   69.84 -0.2517 -0.0341  0.2176  1102.7807  0.123876 -437.822398 -437.814968 -437.814024 -437.854698  28.018 -1585.612332 -1595.170549 -1604.060469 -1476.118286
44208    gdb_44209               O=C1NC2C1C21CCC1       3.84690    1.183100    1.119520   3.9788   76.75 -0.2414  0.0080  0.2495  1139.6451  0.148614 -401.928770 -401.921144 -401.920200 -401.961125  29.762 -1788.694952 -1799.907910 -1809.983822 -1666.120481
44209    gdb_44210               O=C1NC2C1C21CCO1       3.90675    1.228250    1.142130   3.5634   69.80 -0.2346  0.0072  0.2418  1082.4293  0.124727 -437.850080 -437.842688 -437.841744 -437.882351  28.187 -1602.983036 -1612.565098 -1621.455018 -1493.470792
44210    gdb_44211               O=C1NC2C1C21COC1       3.89279    1.190600    1.111030   2.9426   69.15 -0.2504 -0.0022  0.2481  1098.0459  0.124822 -437.843155 -437.835753 -437.834809 -437.875484  27.945 -1598.637536 -1608.213323 -1617.103243 -1489.161688
44211    gdb_44212               O=C1OC2C1C21CCC1       4.13551    1.159630    1.114350   4.4550   72.91 -0.2715  0.0014  0.2729  1129.6717  0.136251 -421.809273 -421.801846 -421.800901 -421.841470  28.662 -1725.980447 -1736.429727 -1745.912016 -1610.044394
44212    gdb_44213               O=C1OC2C1C21CCO1       4.19706    1.196930    1.139160   3.5704   65.99 -0.2535 -0.0016  0.2518  1073.5596  0.112227 -457.729323 -457.722098 -457.721153 -457.761505  27.146 -1539.477870 -1548.276174 -1556.572470 -1436.647343
44213    gdb_44214               O=C1OC2C1C21COC1       4.19154    1.160940    1.106170   3.4581   65.31 -0.2642 -0.0103  0.2539  1089.4816  0.112346 -457.722655 -457.715411 -457.714467 -457.754951  26.874 -1535.293640 -1544.080021 -1552.376945 -1432.534649
44214    gdb_44215               N=C1OC2C1C=CC2=O       3.51327    1.487350    1.192210   2.5334   69.39 -0.2538 -0.0736  0.1802   989.9163  0.102469 -436.706551 -436.699765 -436.698821 -436.738036  25.899 -1513.259916 -1521.445144 -1529.149072 -1416.625413
44215    gdb_44216               O=C1CC2C1C=CC2=O       3.44661    1.421680    1.140220   1.8706   72.12 -0.2491 -0.0621  0.1870  1027.4097  0.113032 -420.666509 -420.659385 -420.658441 -420.698594  27.144 -1636.737372 -1645.599682 -1653.896606 -1534.102000
44216    gdb_44217               O=C1NC2C1C=CC2=O       3.39848    1.481840    1.193490   1.9736   68.39 -0.2460 -0.0689  0.1770   986.7768  0.102611 -436.733126 -436.726208 -436.725264 -436.764749  26.313 -1529.935968 -1538.038364 -1545.742292 -1433.388061
44217    gdb_44218               O=C1OC2C1C=CC2=O       3.51803    1.489050    1.193690   4.0292   64.22 -0.2635 -0.0822  0.1813   970.0027  0.090454 -456.609690 -456.603068 -456.602124 -456.641083  24.869 -1464.749706 -1472.149292 -1479.260224 -1374.795035
44218    gdb_44219               N=C1NC2C1OC21CC1       4.02352    1.261680    1.193230   3.8697   75.03 -0.2313  0.0156  0.2469  1078.6512  0.136528 -417.950423 -417.942965 -417.942021 -417.982351  29.510 -1653.678233 -1664.107432 -1673.590348 -1537.213190
44219    gdb_44220               N=C1OC2C1CC21CC1       3.98413    1.243290    1.148360   2.8430   77.79 -0.2563  0.0270  0.2832  1112.3785  0.148638 -401.917242 -401.909755 -401.908811 -401.949386  29.571 -1781.461028 -1792.761210 -1802.837122 -1658.754153
44220    gdb_44221               N=C1OC2C1CC21CN1       4.05005    1.244870    1.147280   2.1675   74.14 -0.2530  0.0217  0.2747  1089.2030  0.137293 -417.957354 -417.950021 -417.949077 -417.989386  28.707 -1658.027498 -1668.535136 -1678.018052 -1541.627716
44221    gdb_44222               N=C1OC2C1CC21CO1       4.10500    1.244930    1.147450   1.0316   70.12 -0.2630  0.0175  0.2805  1070.8648  0.124493 -437.839410 -437.832179 -437.831235 -437.871383  27.992 -1596.287515 -1605.970606 -1614.860526 -1486.588274
44222    gdb_44223               N=C1OC2C1NC21CC1       4.17840    1.245630    1.154830   3.5614   74.39 -0.2318  0.0180  0.2498  1091.9892  0.136838 -417.950355 -417.942956 -417.942012 -417.982363  29.175 -1653.635562 -1664.101785 -1673.584701 -1537.220720
44223    gdb_44224               N=C1OC2C1OC21CC1       4.18889    1.271210    1.190820   3.0803   71.01 -0.2489  0.0040  0.2529  1060.2805  0.124231 -437.831952 -437.824712 -437.823768 -437.863803  28.213 -1591.607553 -1601.284996 -1610.174916 -1481.831756
44224    gdb_44225               O=C1CC2C1CC21CC1       3.83908    1.194990    1.104160   2.8868   79.86 -0.2371 -0.0186  0.2185  1151.8067  0.159102 -385.868856 -385.861033 -385.860089 -385.901574  30.882 -1899.702549 -1911.681068 -1922.349976 -1770.978490
44225    gdb_44226               O=C1CC2C1CC21CO1       3.94607    1.197660    1.103970   1.3776   72.42 -0.2457 -0.0272  0.2185  1109.5884  0.134997 -421.793370 -421.785794 -421.784850 -421.825937  29.292 -1716.001172 -1726.356953 -1735.839869 -1600.297297
44226    gdb_44227               O=C1CC2C1OC21CC1       4.05760    1.226640    1.144670   3.5626   73.05 -0.2307 -0.0347  0.1960  1097.5970  0.134877 -421.786158 -421.778569 -421.777625 -421.818496  29.510 -1711.475577 -1721.823200 -1731.306116 -1595.628003
44227    gdb_44228               O=C1CC2N1CC21CC1       3.64548    1.283060    1.196840   3.7425   76.28 -0.2389 -0.0017  0.2371  1087.2508  0.148357 -401.922348 -401.914812 -401.913868 -401.954495  29.582 -1784.665089 -1795.934523 -1806.010435 -1661.960097
44228    gdb_44229               O=C1CC2N1CC21CN1       3.71065    1.282430    1.191760   3.5986   72.77 -0.2445 -0.0063  0.2382  1066.1207  0.137090 -417.963409 -417.956040 -417.955096 -417.995429  28.680 -1661.827065 -1672.312113 -1681.795029 -1545.419753
44229    gdb_44230               O=C1CC2N1CC21CO1       3.75953    1.280720    1.189490   2.4699   68.91 -0.2497 -0.0104  0.2394  1049.2298  0.124266 -437.845888 -437.838615 -437.837671 -437.877882  27.960 -1600.352518 -1610.009254 -1618.899174 -1490.666455
44230    gdb_44231             O=C1CN2C3(CC3)CC12       4.01542    1.232370    1.127250   2.2466   76.32 -0.2282 -0.0288  0.1993  1113.3728  0.147283 -401.902455 -401.894817 -401.893873 -401.934800  30.075 -1772.182052 -1783.387481 -1793.463393 -1649.601307
44231    gdb_44232               O=C1NC2C1CC21CC1       3.89282    1.224010    1.144450   3.7473   76.50 -0.2419  0.0272  0.2691  1113.3224  0.148861 -401.940166 -401.932614 -401.931670 -401.972310  29.866 -1795.846044 -1807.105438 -1817.181350 -1673.139169
44232    gdb_44233               O=C1NC2C1CC21CN1       3.97702    1.222890    1.140330   3.3408   72.90 -0.2470  0.0218  0.2687  1091.4583  0.137569 -417.980582 -417.973193 -417.972249 -418.012590  28.977 -1672.603277 -1683.075774 -1692.558690 -1556.188435
44233    gdb_44234               O=C1NC2C1CC21CO1       4.03074    1.222440    1.139630   2.2420   68.98 -0.2512  0.0187  0.2699  1073.4945  0.124741 -437.863220 -437.855917 -437.854973 -437.895217  28.282 -1611.228504 -1620.866415 -1629.756335 -1501.544323
44234    gdb_44235               O=C1NC2C1NC21CC1       4.09219    1.224700    1.148270   4.4725   73.07 -0.2223  0.0212  0.2435  1094.2312  0.137042 -417.973858 -417.966372 -417.965428 -418.005879  29.531 -1668.383906 -1678.795535 -1688.278452 -1551.977222
44235    gdb_44236               O=C1NC2C1OC21CC1       4.08079    1.253740    1.188380   4.3218   69.73 -0.2361  0.0070  0.2432  1060.7973  0.124494 -437.855460 -437.848149 -437.847205 -437.887322  28.510 -1606.359034 -1615.991925 -1624.881845 -1496.590140
44236    gdb_44237               O=C1OC2C1CC21CC1       4.02037    1.241860    1.148900   4.2505   72.49 -0.2693  0.0093  0.2786  1091.2217  0.136673 -421.821731 -421.814410 -421.813466 -421.853770  28.526 -1733.797954 -1744.313750 -1753.796666 -1617.762755
44237    gdb_44238               O=C1OC2C1CC21CN1       4.08971    1.242900    1.147370   3.1618   68.90 -0.2606  0.0034  0.2640  1068.3482  0.125334 -437.861601 -437.854435 -437.853490 -437.893527  27.656 -1610.212567 -1619.936446 -1628.825739 -1500.483833
44238    gdb_44239               O=C1OC2C1CC21CO1       4.14849    1.242720    1.147200   2.4004   64.95 -0.2780 -0.0010  0.2770  1050.1779  0.112529 -457.743394 -457.736331 -457.735386 -457.775264  26.940 -1548.307549 -1557.207509 -1565.503806 -1445.281239
44239    gdb_44240               O=C1OC2C1NC21CC1       4.18824    1.247430    1.160070   4.9950   68.99 -0.2372  0.0008  0.2380  1068.8842  0.124855 -437.854217 -437.846977 -437.846033 -437.886129  28.147 -1605.579040 -1615.256484 -1624.146404 -1495.841521
44240    gdb_44241               O=C1OC2C1OC21CC1       4.19497    1.272890    1.196200   4.1142   65.66 -0.2540 -0.0138  0.2402  1037.8202  0.112237 -457.734806 -457.727723 -457.726779 -457.766569  27.186 -1542.918502 -1551.805912 -1560.102836 -1439.825048
44241    gdb_44242                N=C1NC2C1OCC2=O       3.01769    1.551650    1.256780   1.7118   66.93 -0.2386 -0.0456  0.1930   984.0159  0.113634 -453.941123 -453.933824 -453.932880 -453.973237  27.650 -1511.509166 -1520.260407 -1528.557331 -1408.275778
44242    gdb_44243                N=C1OC2C1CCC2=O       3.22781    1.459530    1.195840   1.8143   69.64 -0.2506 -0.0448  0.2058  1026.5452  0.125680 -437.911449 -437.904170 -437.903226 -437.943551  27.818 -1641.492635 -1651.145606 -1660.035526 -1531.874343
44243    gdb_44244                N=C1OC2C1CNC2=O       3.21777    1.505460    1.197860   3.2426   66.38 -0.2510 -0.0019  0.2491  1005.1029  0.115286 -453.980374 -453.973257 -453.972312 -454.012339  26.898 -1536.139522 -1545.004969 -1553.301266 -1432.812635
44244    gdb_44245                N=C1OC2C1COC2=N       3.37251    1.490630    1.205490   2.3810   67.99 -0.2742 -0.0100  0.2642  1004.5763  0.114819 -453.953920 -453.946865 -453.945921 -453.985874  26.624 -1519.539399 -1528.443752 -1536.740676 -1416.205609
44245    gdb_44246                N=C1OC2C1COC2=O       3.32627    1.504050    1.208620   3.3108   62.57 -0.2739 -0.0245  0.2493   984.3992  0.102613 -473.852631 -473.845712 -473.844768 -473.884528  25.704 -1468.250578 -1476.351719 -1484.055647 -1371.618585
44246    gdb_44247                N=C1OC2C1NCC2=O       3.21640    1.502480    1.223470   1.3846   66.35 -0.2460 -0.0498  0.1961   995.0147  0.114162 -453.946421 -453.939200 -453.938256 -453.978518  27.241 -1514.833709 -1523.633895 -1531.930819 -1411.589653
44247    gdb_44248                N=C1OC2C1OCC2=O       3.20640    1.524520    1.229590   1.0005   62.97 -0.2568 -0.0590  0.1978   977.4684  0.101301 -473.820216 -473.813128 -473.812184 -473.852278  26.366 -1447.909874 -1455.904966 -1463.608894 -1351.381420
44248    gdb_44249                N=C1OCC2C1CC2=O       3.06638    1.492990    1.195750   2.3514   69.88 -0.2538 -0.0385  0.2153  1025.9939  0.125366 -437.910562 -437.903176 -437.902232 -437.943136  27.858 -1640.936035 -1650.521862 -1659.411782 -1531.613927
44249    gdb_44250                N=C1OCC2C1NC2=O       3.26660    1.488340    1.210040   2.1387   66.69 -0.2608  0.0005  0.2613  1000.1392  0.115062 -453.979529 -453.972365 -453.971421 -454.011593  26.961 -1535.609277 -1544.445231 -1552.742155 -1432.344513
44250    gdb_44251                N=C1OCC2C1OC2=O       3.40086    1.489300    1.206260   4.0390   62.92 -0.2791 -0.0171  0.2620   984.6817  0.102800 -473.856963 -473.850072 -473.849128 -473.888808  25.591 -1470.968947 -1479.087659 -1486.791587 -1374.304323
44251    gdb_44252                N=C1OCC2N1CC2=O       3.13265    1.540180    1.186770   2.0905   66.64 -0.2506 -0.0462  0.2044  1004.4715  0.113941 -453.951236 -453.943964 -453.943020 -453.983831  26.859 -1517.855165 -1526.623348 -1534.920272 -1414.923608
44252    gdb_44253                O=C1CC2C1CCC2=O       3.03083    1.434290    1.158480   1.5708   71.95 -0.2467 -0.0367  0.2100  1059.1450  0.136128 -421.867668 -421.860030 -421.859086 -421.900476  29.079 -1762.623835 -1772.940711 -1782.423627 -1647.071190
44253    gdb_44254                O=C1CC2C1CNC2=O       2.97112    1.506580    1.196730   2.8835   68.81 -0.2486 -0.0347  0.2139  1022.4901  0.125875 -437.938128 -437.930715 -437.929771 -437.970532  28.095 -1658.233948 -1667.802833 -1676.692753 -1548.805164
44254    gdb_44255                O=C1CC2C1COC2=O       3.07543    1.495460    1.194530   3.4476   64.85 -0.2629 -0.0454  0.2175  1007.0983  0.113266 -457.811767 -457.804557 -457.803613 -457.844148  26.872 -1591.212222 -1600.019938 -1608.316862 -1488.506569
44255    gdb_44256                O=C1CC2C1NCC2=O       2.94342    1.504340    1.208710   1.3371   68.51 -0.2259 -0.0430  0.1829  1018.5906  0.124681 -437.903066 -437.895504 -437.894560 -437.935797  28.480 -1636.232228 -1645.707613 -1654.597533 -1527.008639
44256    gdb_44257                O=C1CC2C1OCC2=O       2.90021    1.532200    1.220040   1.9441   64.92 -0.2438 -0.0536  0.1902  1000.5619  0.111834 -457.778010 -457.770572 -457.769628 -457.810732  27.609 -1570.029401 -1578.694045 -1586.990969 -1467.537728
44257    gdb_44258                O=C1CC2N1CCC2=O       3.01950    1.515960    1.180320   1.7864   68.99 -0.2448 -0.0405  0.2042  1026.3781  0.125461 -437.928303 -437.920943 -437.919999 -437.960645  27.802 -1652.068672 -1661.670815 -1670.560735 -1542.600982
44258    gdb_44259                O=C1CN2C1CCC2=O       3.08338    1.484710    1.119280   2.4135   69.41 -0.2559 -0.0411  0.2148  1052.7643  0.125551 -437.923684 -437.916343 -437.915399 -437.955931  27.716 -1649.170208 -1658.784273 -1667.674193 -1539.642905
44259    gdb_44260                O=C1CN2C1CNC2=O       3.00833    1.573830    1.206910   2.9926   65.31 -0.2561 -0.0425  0.2136   993.6307  0.114204 -453.981896 -453.974420 -453.973476 -454.014755  27.311 -1537.094591 -1545.734762 -1554.031686 -1434.328697
44260    gdb_44261                O=C1CN2C1COC2=O       3.11317    1.556870    1.200210   3.2424   61.60 -0.2760 -0.0532  0.2228   980.7690  0.102037 -473.856242 -473.849213 -473.848269 -473.888410  25.734 -1470.516513 -1478.548628 -1486.252556 -1374.054575
44261    gdb_44262                O=C1NC2C1CCC2=O       3.15825    1.447770    1.187540   1.4547   68.69 -0.2433 -0.0369  0.2064  1027.2839  0.125782 -437.936618 -437.929174 -437.928230 -437.968947  28.249 -1657.286410 -1666.835841 -1675.725761 -1547.810562
44262    gdb_44263                O=C1NC2C1CNC2=O       3.12943    1.502250    1.204080   2.5882   65.30 -0.2450  0.0064  0.2514   999.9341  0.115520 -454.006294 -453.999077 -453.998133 -454.038340  27.226 -1552.404555 -1561.207251 -1569.504175 -1449.128497
44263    gdb_44264                O=C1NC2C1COC2=O       3.23928    1.498510    1.213290   2.8118   61.48 -0.2641 -0.0141  0.2500   979.9267  0.102851 -473.878796 -473.871776 -473.870832 -473.910761  26.040 -1484.669351 -1492.707114 -1500.411042 -1388.080028
44264    gdb_44265                O=C1NC2C1NCC2=O       3.13471    1.494290    1.220620   0.7915   65.37 -0.2324 -0.0421  0.1903   993.8724  0.114326 -453.971705 -453.964358 -453.963414 -454.003941  27.609 -1530.699646 -1539.420767 -1547.717691 -1427.542814
44265    gdb_44266                O=C1NC2C1OCC2=O       3.13442    1.510770    1.224460   2.0351   61.90 -0.2459 -0.0507  0.1952   977.8898  0.101523 -473.845973 -473.838759 -473.837814 -473.878153  26.750 -1464.072623 -1471.988649 -1479.691950 -1367.618215
44266    gdb_44267                O=C1OC2C1CCC2=O       3.26253    1.456030    1.194670   3.3877   64.55 -0.2600 -0.0506  0.2094  1007.4457  0.113706 -457.815220 -457.808105 -457.807161 -457.847222  26.772 -1593.379010 -1602.246340 -1610.543264 -1490.435531
44267    gdb_44268                O=C1OC2C1CNC2=O       3.25051    1.501640    1.196460   4.7650   61.41 -0.2607 -0.0114  0.2492   986.2709  0.103260 -473.883568 -473.876608 -473.875664 -473.915439  25.870 -1487.663824 -1495.739238 -1503.443166 -1391.015516
44268    gdb_44269                O=C1OC2C1COC2=O       3.36246    1.499570    1.206830   4.4483   57.63 -0.2866 -0.0318  0.2548   965.7657  0.090592 -493.755226 -493.748467 -493.747523 -493.787021  24.672 -1419.399003 -1426.711993 -1433.822924 -1329.440567
44269    gdb_44270                O=C1OC2C1NCC2=O       3.24903    1.497140    1.220570   2.7539   61.28 -0.2497 -0.0562  0.1935   977.1975  0.102122 -473.849151 -473.842080 -473.841136 -473.881158  26.248 -1466.066847 -1474.072607 -1481.776535 -1369.503880
44270    gdb_44271                O=C1OC2C1OCC2=O       3.23042    1.520210    1.227200   2.6103   57.82 -0.2654 -0.0661  0.1994   959.7963  0.089303 -493.722563 -493.715630 -493.714685 -493.754526  25.356 -1398.902676 -1406.106479 -1413.216784 -1309.049662
44271    gdb_44272             N=C1OC2C3C2C2C3C12       3.46193    1.881690    1.478750   3.5968   72.69 -0.2340  0.0310  0.2650   879.8142  0.127245 -400.701129 -400.695099 -400.694155 -400.731343  25.625 -1646.190795 -1656.628153 -1665.518073 -1535.643790
44272    gdb_44273             N=C1OC2C3C2C2C3N12       3.54151    1.954420    1.535400   4.5084   68.97 -0.2468  0.0279  0.2747   844.4087  0.114880 -416.733892 -416.727939 -416.726995 -416.764200  24.859 -1518.145701 -1527.742197 -1536.039121 -1414.035056
44273    gdb_44274             N=C1OC2C3C2N2C3C12       3.54183    1.916520    1.500430   3.5030   69.62 -0.2348  0.0127  0.2475   854.6273  0.115399 -416.738534 -416.732612 -416.731668 -416.768692  24.748 -1521.058598 -1530.674546 -1538.971470 -1416.853826
44274    gdb_44275             O=C1CC2C3C2C2C3C12       3.28917    1.804750    1.407700   3.5120   74.55 -0.2169 -0.0084  0.2085   919.6705  0.138229 -384.659725 -384.653336 -384.652392 -384.690491  26.741 -1768.813584 -1779.914846 -1789.397762 -1652.235590
44275    gdb_44276             O=C1CC2C3C2C2C3N12       3.35736    1.877760    1.462190   4.3541   70.74 -0.2340 -0.0114  0.2226   882.9407  0.125860 -400.697681 -400.691286 -400.690341 -400.729380  26.054 -1644.027144 -1654.235461 -1663.124753 -1534.411990
44276    gdb_44277             O=C1CC2C3C2N2C3C12       3.35765    1.841480    1.429780   3.5329   71.58 -0.2350 -0.0247  0.2103   893.5406  0.126382 -400.697154 -400.690880 -400.689936 -400.727835  25.867 -1643.696447 -1653.980692 -1662.870612 -1533.442488
44277    gdb_44278           O=C1CC2C3C4C(C14)N23       3.40108    1.815090    1.422610   2.3659   71.18 -0.2270 -0.0176  0.2093   895.6193  0.126375 -400.699001 -400.692713 -400.691769 -400.729688  25.905 -1644.855456 -1655.130916 -1664.020836 -1534.605262
44278    gdb_44279             O=C1CN2C3C2C2C3N12       3.42201    1.925490    1.500270   3.5394   67.22 -0.2247 -0.0185  0.2062   852.3837  0.113819 -416.730900 -416.724633 -416.723689 -416.762115  25.289 -1516.268194 -1525.667652 -1533.964576 -1412.726699
44279    gdb_44280           O=C1CN2C3C4C(C23)C14       3.35290    1.852580    1.445790   3.1503   71.00 -0.2126 -0.0151  0.1976   887.8715  0.126145 -400.693626 -400.687343 -400.686399 -400.724263  26.018 -1641.482595 -1651.761193 -1660.651113 -1531.201026
44280    gdb_44281             O=C1NC2C3C2C2C3C12       3.47021    1.832330    1.447390   4.2225   71.02 -0.2218  0.0354  0.2572   886.4631  0.127283 -400.728061 -400.721786 -400.720841 -400.758627  26.272 -1663.090868 -1673.374485 -1682.263778 -1552.764745
44281    gdb_44282             O=C1NC2C3C2C2C3N12       3.55446    1.902350    1.503130   5.2389   67.44 -0.2369  0.0335  0.2704   850.7779  0.114956 -416.763729 -416.757513 -416.756569 -416.794486  25.552 -1536.868687 -1546.300148 -1554.597072 -1433.039793
44282    gdb_44283             O=C1NC2C3C2N2C3C12       3.55069    1.865520    1.468300   4.4137   67.92 -0.2336  0.0173  0.2509   861.3899  0.115399 -416.765488 -416.759318 -416.758374 -416.795973  25.421 -1537.972476 -1547.432801 -1555.729725 -1433.972899
44283    gdb_44284             O=C1OC2C3C2C2C3C12       3.48968    1.880700    1.482630   4.9136   67.08 -0.2361  0.0143  0.2504   860.1085  0.115069 -420.603177 -420.597290 -420.596346 -420.633314  24.675 -1596.995972 -1606.634511 -1614.931435 -1493.138213
44284    gdb_44285             O=C1OC2C3C2C2C3N12       3.57207    1.953360    1.540030   5.5386   63.45 -0.2512  0.0119  0.2631   825.1945  0.102692 -436.637435 -436.631617 -436.630673 -436.667648  23.946 -1469.889004 -1478.681660 -1486.385588 -1372.456309
44285    gdb_44286             O=C1OC2C3C2N2C3C12       3.57143    1.915070    1.504130   4.3953   64.07 -0.2527 -0.0047  0.2480   835.2801  0.103197 -436.639642 -436.633865 -436.632921 -436.669721  23.793 -1471.273917 -1480.092301 -1487.796229 -1373.757136
44286    gdb_44287             N=C1OC2C3C4C1C2N34       4.00934    1.774060    1.554770   1.6121   67.56 -0.2605  0.0120  0.2724   843.1752  0.116298 -416.759554 -416.753896 -416.752952 -416.789494  23.714 -1534.248837 -1544.030448 -1552.327372 -1429.907268
44287    gdb_44288             N=C1OC2C3C4C2C1N34       3.96040    1.806390    1.590070   3.7460   68.45 -0.2517  0.0050  0.2568   835.4530  0.115946 -416.751965 -416.746283 -416.745339 -416.781890  23.879 -1529.486672 -1539.253222 -1547.550146 -1425.135690
44288    gdb_44289             N=C1OC2C3C4C3C1C24       3.91847    1.765150    1.557020   3.2550   71.68 -0.2503  0.0241  0.2744   861.6746  0.127861 -400.715880 -400.710104 -400.709159 -400.745854  24.697 -1655.447181 -1666.043925 -1674.933218 -1544.749573
44289    gdb_44290             N=C1OC2C3C4C3N1C24       3.94917    1.873780    1.637050   4.0491   67.78 -0.2486  0.0227  0.2713   819.4065  0.115824 -416.749370 -416.743743 -416.742799 -416.779244  23.834 -1527.858286 -1537.659349 -1545.956273 -1423.475301
44290    gdb_44291           O=C1CC2C3C4C(C13)N24       3.77328    1.740000    1.521270   2.7802   70.22 -0.2317 -0.0217  0.2100   869.5267  0.126762 -400.708373 -400.702364 -400.701420 -400.738686  25.082 -1650.736471 -1661.187005 -1670.076925 -1540.251588
44291    gdb_44292             O=C1CC2C3C4C1C2N34       3.72264    1.739680    1.496790   1.8333   69.67 -0.2334 -0.0237  0.2096   875.0921  0.127150 -400.714311 -400.708326 -400.707382 -400.744652  24.881 -1654.462619 -1664.928214 -1673.818134 -1543.995307
44292    gdb_44293             O=C1CC2C3C4C2C1N34       3.68324    1.769400    1.527210   3.8884   70.51 -0.2365 -0.0283  0.2082   868.2935  0.126711 -400.704886 -400.698863 -400.697919 -400.735223  25.112 -1648.548347 -1658.990096 -1667.880016 -1538.078525
44293    gdb_44294             O=C1CC2C3C4C3C1C24       3.64361    1.729500    1.497400   3.1522   73.87 -0.2248 -0.0116  0.2132   894.2829  0.138578 -384.668598 -384.662487 -384.661543 -384.698973  25.912 -1774.381471 -1785.657181 -1795.140097 -1657.558121
44294    gdb_44295             O=C1CC2C3C4C3N1C24       3.63883    1.862440    1.590380   3.9783   70.00 -0.2333 -0.0088  0.2245   846.3194  0.126781 -400.708910 -400.702976 -400.702032 -400.739112  25.000 -1651.073443 -1661.571041 -1670.460961 -1540.518907
44295    gdb_44296             O=C1CC2C3C4C3N2C14       3.71750    1.774720    1.530590   3.1225   70.31 -0.2320 -0.0228  0.2092   866.3351  0.126703 -400.700459 -400.694437 -400.693493 -400.730773  25.147 -1645.770364 -1656.212742 -1665.102662 -1535.286110
44296    gdb_44297             O=C1CN2C3C4C3C1C24       3.76641    1.772790    1.534650   2.5805   70.08 -0.2115 -0.0192  0.1922   862.8906  0.126710 -400.699940 -400.693963 -400.693019 -400.730189  25.119 -1645.444687 -1655.915302 -1664.805222 -1534.919644
44297    gdb_44298             O=C1NC2C3C4C1C2N34       3.94383    1.752900    1.533430   2.6285   66.13 -0.2374  0.0131  0.2506   845.7304  0.116464 -416.782142 -416.776381 -416.775437 -416.812141  24.141 -1548.423011 -1558.139988 -1566.436912 -1444.118465
44298    gdb_44299             O=C1NC2C3C4C2C1N34       3.89519    1.784410    1.568250   4.5978   66.94 -0.2390  0.0068  0.2458   838.2793  0.116113 -416.773700 -416.767918 -416.766973 -416.803676  24.318 -1543.125580 -1552.829379 -1561.125675 -1438.806601
44299    gdb_44300             O=C1NC2C3C4C3C1C24       3.84705    1.746650    1.537730   3.9148   70.28 -0.2277  0.0251  0.2528   863.7335  0.128032 -400.737586 -400.731725 -400.730781 -400.767598  25.087 -1669.067891 -1679.611297 -1688.501217 -1558.394129
44300    gdb_44301             O=C1NC2C3C4C3N1C24       3.86819    1.866440    1.624570   4.7881   66.39 -0.2372  0.0236  0.2608   818.9193  0.116121 -416.773777 -416.768075 -416.767131 -416.803670  24.170 -1543.173898 -1552.927898 -1561.224822 -1438.802836
44301    gdb_44302             O=C1OC2C3C4C1C2N34       4.03512    1.774580    1.559960   2.5109   62.16 -0.2585 -0.0060  0.2525   823.4630  0.104116 -436.659974 -436.654463 -436.653518 -436.689839  22.767 -1484.032430 -1493.017731 -1500.721031 -1386.381362
44302    gdb_44303             O=C1OC2C3C4C2C1N34       3.98964    1.805110    1.594550   4.7908   62.90 -0.2624 -0.0128  0.2496   816.3321  0.103758 -436.651900 -436.646359 -436.645414 -436.681760  22.944 -1478.965922 -1487.932398 -1495.635699 -1381.311716
44303    gdb_44304             O=C1OC2C3C4C3C1C24       3.94209    1.766390    1.562950   4.5771   66.15 -0.2501  0.0070  0.2571   841.6763  0.115689 -420.616940 -420.611311 -420.610367 -420.646841  23.745 -1605.632379 -1615.432814 -1623.729738 -1501.626527
44304    gdb_44305             O=C1OC2C3C4C3N1C24       3.97005    1.879690    1.646660   5.0444   62.35 -0.2587  0.0064  0.2651   799.2469  0.103670 -436.652039 -436.646551 -436.645607 -436.681847  22.882 -1479.053146 -1488.052880 -1495.756808 -1381.366310
44305    gdb_44306             N=C1OC2C3C4CC13C24       3.49254    1.901680    1.457610   3.0645   74.21 -0.2555  0.0225  0.2780   881.9849  0.126919 -400.663098 -400.657166 -400.656222 -400.693166  25.162 -1622.326001 -1632.824854 -1641.714774 -1511.687379
44306    gdb_44307             N=C1OC2C3C4NC13C24       3.49825    1.940450    1.477950   3.5099   70.46 -0.2442  0.0161  0.2603   856.3391  0.115233 -416.689256 -416.683428 -416.682484 -416.719258  24.587 -1490.136210 -1499.811143 -1508.108067 -1385.833546
44307    gdb_44308             N=C1OC2C3C4OC13C24       3.49912    1.971820    1.493510   3.9236   66.50 -0.2534  0.0094  0.2628   835.8512  0.101977 -436.560956 -436.555158 -436.554214 -436.590941  24.271 -1421.897743 -1430.702950 -1438.406878 -1324.321976
44308    gdb_44309             N=C1OC2C3N4CC13C24       3.64714    1.872810    1.454490   1.2783   70.18 -0.2407  0.0123  0.2530   865.7690  0.114802 -416.684600 -416.678726 -416.677782 -416.714652  24.596 -1487.214528 -1496.860596 -1505.157520 -1382.943240
44309    gdb_44310             O=C1CC2C3C4CC13C24       3.23874    1.890750    1.412760   3.1030   76.78 -0.2287 -0.0071  0.2216   913.0474  0.137985 -384.625556 -384.619347 -384.618403 -384.655953  26.091 -1747.372229 -1758.586442 -1768.069358 -1630.562684
44310    gdb_44311             O=C1CC2C3C4CC13N24       3.31816    1.923570    1.443280   3.2182   73.06 -0.2379 -0.0209  0.2170   886.7451  0.125947 -400.660451 -400.654299 -400.653355 -400.690807  25.549 -1620.664984 -1631.025785 -1639.915705 -1510.207085
44311    gdb_44312             O=C1CC2C3C4OC13C24       3.24913    1.955790    1.445390   4.1853   68.89 -0.2427 -0.0196  0.2231   867.3354  0.113243 -420.526761 -420.520708 -420.519764 -420.557059  25.098 -1549.044245 -1558.578616 -1566.875540 -1445.287514
44312    gdb_44313             O=C1CC2C3N4CC13C24       3.37994    1.858400    1.408680   1.5087   72.47 -0.2198 -0.0186  0.2012   896.7525  0.126028 -400.649679 -400.643528 -400.642584 -400.680077  25.495 -1613.905457 -1624.266886 -1633.156806 -1503.473913
44313    gdb_44314             O=C1CN2C3C4CC13C24       3.33345    1.914830    1.429980   2.4288   72.62 -0.2120 -0.0141  0.1979   888.2362  0.126103 -400.650759 -400.644655 -400.643711 -400.681061  25.417 -1614.583167 -1624.974089 -1633.864009 -1504.091382
44314    gdb_44315             O=C1CN2C3C4NC13C24       3.33603    1.949830    1.447280   2.4867   68.88 -0.2160 -0.0206  0.1954   863.6721  0.114353 -416.675848 -416.669844 -416.668900 -416.706092  24.852 -1481.722569 -1491.287061 -1499.583985 -1377.571763
44315    gdb_44316             O=C1CN2C3C4OC13C24       3.33527    1.977490    1.460140   2.6191   64.86 -0.2245 -0.0273  0.1972   844.1100  0.101117 -436.546971 -436.541006 -436.540062 -436.577195  24.488 -1413.122030 -1421.822442 -1429.526370 -1315.696238
44316    gdb_44317             O=C1NC2C3C4CC13C24       3.43772    1.882670    1.437970   3.6678   72.70 -0.2344  0.0142  0.2485   885.5495  0.126852 -400.681430 -400.675355 -400.674411 -400.711576  25.661 -1633.829496 -1644.238615 -1653.128535 -1523.239819
44317    gdb_44318             O=C1NC2C3C4OC13C24       3.45311    1.946330    1.471530   4.8138   64.84 -0.2481  0.0008  0.2489   840.0681  0.102035 -436.580603 -436.574673 -436.573729 -436.610667  24.704 -1434.226413 -1442.948788 -1450.652716 -1336.700219
44318    gdb_44319             O=C1NC2C3N4CC13C24       3.59621    1.850520    1.433700   2.1600   68.51 -0.2231  0.0045  0.2276   869.4873  0.114805 -416.704125 -416.698099 -416.697154 -416.734266  25.098 -1499.466641 -1509.017328 -1517.313624 -1395.251201
44319    gdb_44320             O=C1OC2C3C4CC13C24       3.52514    1.893450    1.458310   4.5213   68.54 -0.2549  0.0042  0.2591   864.0922  0.114762 -420.563024 -420.557236 -420.556292 -420.593034  24.183 -1571.799603 -1581.500265 -1589.797189 -1467.862150
44320    gdb_44321             O=C1OC2C3C4NC13C24       3.53376    1.930840    1.478550   4.6092   64.83 -0.2516 -0.0026  0.2491   838.6690  0.103082 -436.588980 -436.583299 -436.582355 -436.618924  23.592 -1439.483056 -1448.361681 -1456.065609 -1341.881561
44321    gdb_44322             O=C1OC2C3C4OC13C24       3.53553    1.961160    1.493900   4.7522   60.89 -0.2682 -0.0097  0.2585   818.4152  0.089832 -456.460476 -456.454826 -456.453882 -456.490405  23.268 -1371.116578 -1379.126103 -1386.237034 -1280.243234
44322    gdb_44323             O=C1OC2C3N4CC13C24       3.68513    1.862770    1.454320   2.6402   64.56 -0.2396 -0.0069  0.2327   848.0988  0.102637 -436.583834 -436.578102 -436.577157 -436.613828  23.634 -1436.253894 -1445.100516 -1452.803817 -1338.683775
44323    gdb_44324              N=C1OC2C3C=CC1C23       3.20832    1.922000    1.555550   2.7808   73.29 -0.2314 -0.0031  0.2283   868.1171  0.127585 -400.751820 -400.745702 -400.744758 -400.782120  25.697 -1677.999854 -1688.381990 -1697.271910 -1567.506814
44324    gdb_44325              N=C1OC2C3C=CN1C23       3.32967    2.014360    1.602020   3.3933   69.01 -0.2217 -0.0047  0.2170   831.8990  0.115483 -416.782077 -416.776076 -416.775132 -416.812286  24.960 -1548.382223 -1557.948597 -1566.245521 -1444.209453
44325    gdb_44326              N=C1OC2C3N=CN1C23       3.45511    2.011820    1.626030   2.6714   64.86 -0.2480 -0.0272  0.2208   808.1835  0.104031 -432.839955 -432.834111 -432.833167 -432.870112  23.792 -1436.097017 -1444.872730 -1452.576658 -1338.268992
44326    gdb_44327              O=C1CC2C3C1N=CN23       3.25211    1.884880    1.548870   2.8433   67.56 -0.2487 -0.0424  0.2063   850.5198  0.115247 -416.808031 -416.801840 -416.800896 -416.838614  24.984 -1564.668591 -1574.115739 -1582.412663 -1460.730510
44327    gdb_44328              O=C1CC2C3C=CC1C23       3.08934    1.833710    1.493780   2.7888   75.63 -0.2295 -0.0227  0.2068   903.6409  0.138709 -384.714109 -384.707688 -384.706743 -384.744805  26.798 -1802.940034 -1814.021215 -1823.503503 -1686.318113
44328    gdb_44329              O=C1CC2C3C=CC1N23       3.17550    1.864830    1.510940   2.7377   72.04 -0.2252 -0.0346  0.1906   879.6043  0.126869 -400.754013 -400.747693 -400.746749 -400.784642  25.955 -1679.375981 -1689.631361 -1698.521281 -1569.089392
44329    gdb_44330              O=C1CC2C3C=CN1C23       3.18029    1.943190    1.542030   3.4790   71.35 -0.2176 -0.0203  0.1973   864.8060  0.126855 -400.752183 -400.745894 -400.744949 -400.782735  26.010 -1678.227640 -1688.502472 -1697.391765 -1567.892732
44330    gdb_44331              O=C1CC2C3N=CN1C23       3.29320    1.936750    1.560210   2.8077   67.25 -0.2469 -0.0397  0.2072   842.1732  0.115503 -416.811204 -416.805083 -416.804139 -416.841695  24.791 -1566.659677 -1576.150751 -1584.447675 -1462.663866
44331    gdb_44332              O=C1CN2C3C=CC1C23       3.15267    1.877590    1.533690   2.3545   72.06 -0.2255 -0.0368  0.1887   872.9022  0.126760 -400.747911 -400.741610 -400.740666 -400.778482  26.004 -1675.546921 -1685.814224 -1694.704144 -1565.223937
44332    gdb_44333              O=C1NC2C3C=CC1C23       3.16270    1.913840    1.535220   3.5659   72.34 -0.2215  0.0005  0.2221   869.0680  0.127843 -400.779636 -400.773388 -400.772444 -400.809989  26.209 -1695.454644 -1705.755205 -1714.645125 -1584.994863
44333    gdb_44334              O=C1NC2C3C=CN1C23       3.28025    2.010710    1.584260   4.3131   67.94 -0.2120 -0.0006  0.2115   831.9927  0.115548 -416.811958 -416.805700 -416.804756 -416.842379  25.698 -1567.132819 -1576.537924 -1584.834848 -1463.093082
44334    gdb_44335              O=C1NC2C3N=CN1C23       3.41958    1.997350    1.605630   3.7494   63.80 -0.2336 -0.0216  0.2120   809.1996  0.104070 -432.870289 -432.864163 -432.863219 -432.900720  24.558 -1455.131875 -1463.730631 -1471.434559 -1357.475787
44335    gdb_44336              O=C1OC2C3C=CC1C23       3.20448    1.944940    1.569130   4.0194   68.17 -0.2418 -0.0139  0.2279   845.8347  0.115460 -420.654870 -420.648915 -420.647971 -420.685068  24.713 -1629.433795 -1639.029663 -1647.326587 -1525.614314
44336    gdb_44337              O=C1OC2C3C=CN1C23       3.31011    2.050460    1.618270   4.3677   63.84 -0.2313 -0.0157  0.2155   809.3479  0.103388 -436.686440 -436.680600 -436.679655 -436.716548  23.963 -1500.640083 -1509.418934 -1517.122234 -1403.141499
44337    gdb_44338              O=C1OC2C3N=CN1C23       3.44195    2.041260    1.638600   3.5644   59.81 -0.2585 -0.0392  0.2193   786.9674  0.091891 -452.743063 -452.737374 -452.736430 -452.773122  22.825 -1387.567354 -1395.551778 -1402.662710 -1296.415396
44338    gdb_44339              N=C1OC2C3C=CC2C13       4.53722    1.461620    1.404900   2.7489   74.62 -0.2380 -0.0205  0.2175   934.1148  0.127338 -400.729063 -400.723011 -400.722067 -400.759233  25.652 -1663.719632 -1674.143184 -1683.033104 -1553.145016
44339    gdb_44340              O=C1CC2C3C=CC2C13       4.14807    1.451320    1.363950   3.0354   76.11 -0.2221 -0.0246  0.1975   962.1751  0.138480 -384.685829 -384.679524 -384.678580 -384.716303  26.622 -1785.194079 -1796.348051 -1805.830967 -1668.432852
44340    gdb_44341              O=C1CN2C3C=CC2C13       4.31752    1.476230    1.390930   2.3179   72.23 -0.2157 -0.0339  0.1817   933.3190  0.126499 -400.712399 -400.706197 -400.705252 -400.742773  25.974 -1653.262822 -1663.592247 -1672.481540 -1542.816218
44341    gdb_44342              O=C1NC2C3C=CC2C13       4.44239    1.447430    1.381780   3.5748   72.77 -0.2273 -0.0218  0.2056   937.6681  0.127315 -400.745754 -400.739576 -400.738632 -400.775988  26.165 -1674.193384 -1684.537870 -1693.427790 -1563.658929
44342    gdb_44343              O=C1OC2C3C=CC2C13       4.57930    1.457990    1.405320   4.1936   68.47 -0.2416 -0.0324  0.2092   914.7716  0.115193 -420.629205 -420.623295 -420.622351 -420.659320  24.691 -1613.328777 -1622.952882 -1631.249806 -1509.457212
44343    gdb_44344            N=C1OC2C3CC(=C1)C23       3.90093    1.601430    1.303780   3.4267   78.13 -0.2414 -0.0492  0.1922   954.8218  0.125875 -400.670543 -400.664003 -400.663059 -400.701329  26.849 -1626.997805 -1637.115133 -1646.005053 -1516.809735
44344    gdb_44345            N=C1OC2C3NC(=C1)C23       3.99675    1.616470    1.323860   3.8473   73.70 -0.2340 -0.0607  0.1734   926.7058  0.113975 -416.688309 -416.681847 -416.680903 -416.719061  26.321 -1489.541959 -1498.819052 -1507.115976 -1385.709927
44345    gdb_44346            O=C1CC2C3CC(=C1)C23       3.69861    1.528560    1.257710   3.6143   79.72 -0.2301 -0.0527  0.1774   992.1597  0.137164 -384.637211 -384.630399 -384.629455 -384.668366  27.788 -1754.685846 -1765.521672 -1775.004588 -1638.351953
44346    gdb_44347            O=C1CC2C3CC(=C1)N23       3.85612    1.546390    1.265050   4.1996   76.39 -0.2350 -0.0580  0.1771   969.3102  0.125744 -400.687871 -400.681209 -400.680264 -400.718913  26.820 -1637.871281 -1647.912053 -1656.801345 -1527.843853
44347    gdb_44348              O=C1CC2C3N2CC3=C1       3.79630    1.534370    1.272830   1.9617   76.06 -0.2356 -0.0627  0.1729   966.4890  0.125168 -400.667385 -400.660611 -400.659667 -400.698559  27.187 -1625.016132 -1634.986622 -1643.876542 -1515.071535
44348    gdb_44349            O=C1CC2C3NC(=C1)C23       3.77140    1.548300    1.284160   3.6824   76.03 -0.2287 -0.0588  0.1699   960.7647  0.125170 -400.661679 -400.654920 -400.653975 -400.692816  27.356 -1621.435565 -1631.415468 -1640.304761 -1511.467751
44349    gdb_44350            O=C1CN2C3CC(=C1)C23       3.78082    1.574790    1.298280   3.5015   76.67 -0.2243 -0.0634  0.1608   954.9223  0.124977 -400.666083 -400.659390 -400.658446 -400.697063  27.128 -1624.199115 -1634.220434 -1643.110354 -1514.132781
44350    gdb_44351            O=C1NC2C3CC(=C1)C23       3.88303    1.557330    1.269710   4.2121   76.00 -0.2228 -0.0482  0.1746   965.9303  0.126370 -400.695821 -400.689231 -400.688287 -400.726574  27.130 -1642.859978 -1652.945930 -1661.835850 -1532.651199
44351    gdb_44352            O=C1NC2C3NC(=C1)C23       3.97510    1.568920    1.283520   4.5755   72.25 -0.2260 -0.0573  0.1686   939.9513  0.114382 -416.717218 -416.710703 -416.709759 -416.747921  26.632 -1507.682616 -1516.926451 -1525.223375 -1403.819837
44352    gdb_44353            O=C1OC2C3CC(=C1)C23       3.92832    1.593070    1.298800   4.7256   72.26 -0.2454 -0.0633  0.1821   938.0544  0.113614 -420.569301 -420.562899 -420.561954 -420.599996  25.973 -1575.738477 -1585.053849 -1593.350145 -1472.230868
44353    gdb_44354            O=C1OC2C3NC(=C1)C23       4.02276    1.604630    1.312090   4.8643   68.41 -0.2417 -0.0724  0.1693   912.5849  0.101615 -436.589944 -436.583607 -436.582662 -436.620603  25.499 -1440.087974 -1448.554953 -1456.258254 -1342.935148
44354    gdb_44355             N=C1CC2C3C(CN23)O1       3.53163    1.617650    1.352660   1.9191   71.85 -0.2489  0.0219  0.2709   952.6536  0.139151 -417.975138 -417.968519 -417.967575 -418.006275  26.962 -1669.187118 -1680.142797 -1689.625713 -1552.225715
44355    gdb_44356             N=C1CC2C3CC(O1)C23       3.43827    1.603430    1.340070   3.4563   75.66 -0.2473  0.0316  0.2789   978.4045  0.150847 -401.939145 -401.932365 -401.931421 -401.970418  27.841 -1795.205358 -1806.949189 -1817.025101 -1671.951922
44356    gdb_44357             N=C1CC2CC3C(O1)C23       3.25497    1.653890    1.395750   3.3818   75.91 -0.2424  0.0309  0.2733   963.2373  0.150768 -401.936862 -401.930069 -401.929125 -401.968111  27.836 -1793.772755 -1805.508428 -1815.584340 -1670.504259
44357    gdb_44358             N=C1CC2OC3C(O1)C23       3.36866    1.713470    1.429860   3.8564   68.93 -0.2371  0.0274  0.2645   914.3612  0.126381 -437.851726 -437.845188 -437.844243 -437.882791  26.377 -1604.015915 -1614.133871 -1623.023163 -1493.746896
44358    gdb_44359             N=C1CN2C3CC(O1)C23       3.49809    1.652800    1.377720   3.4356   72.66 -0.2411  0.0224  0.2634   944.2325  0.138896 -417.973224 -417.966611 -417.965667 -418.004285  26.972 -1667.986065 -1678.945510 -1688.428426 -1550.976972
44359    gdb_44360             N=C1CN2CC3C(O1)C23       3.39189    1.698110    1.420060   3.0072   72.56 -0.2250  0.0247  0.2497   930.5471  0.138905 -417.966796 -417.960148 -417.959203 -417.997889  27.012 -1663.952438 -1674.889919 -1684.372208 -1546.963425
44360    gdb_44361             N=C1OC2C3CC(O1)C23       3.61829    1.684250    1.420940   4.6951   68.89 -0.2431  0.0538  0.2969   915.1800  0.126865 -437.866290 -437.859838 -437.858893 -437.897261  26.172 -1613.154957 -1623.326877 -1632.216170 -1502.826952
44361    gdb_44362             O=C1CC2C3C(CN23)C1       3.16464    1.614370    1.363260   2.2846   73.80 -0.2365 -0.0183  0.2182   971.2302  0.150021 -401.932951 -401.926023 -401.925079 -401.964409  28.027 -1791.318567 -1802.969526 -1813.045438 -1668.181221
44362    gdb_44363             O=C1CC2C3C(CN23)N1       3.50568    1.575560    1.322270   2.6850   70.69 -0.2366  0.0240  0.2606   962.2285  0.139392 -418.002782 -417.996041 -417.995096 -418.033950  27.415 -1686.533976 -1697.413100 -1706.895389 -1569.592027
44363    gdb_44364             O=C1CC2C3C(CN23)O1       3.54190    1.617310    1.356390   2.7647   66.74 -0.2535  0.0056  0.2591   932.7392  0.126879 -437.876641 -437.870168 -437.869224 -437.907599  26.078 -1619.650302 -1629.809045 -1638.698965 -1509.314140
44364    gdb_44365             O=C1CC2C3CC(C1)C23       3.02664    1.617740    1.368750   3.0894   77.70 -0.2346 -0.0086  0.2260   992.3036  0.161759 -385.896407 -385.889367 -385.888423 -385.927895  28.846 -1916.991049 -1929.460908 -1940.129816 -1787.495155
44365    gdb_44366             O=C1CC2C3CC(C1)N23       3.10359    1.633790    1.395690   1.6361   74.00 -0.2378 -0.0174  0.2204   964.8103  0.150059 -401.936860 -401.929903 -401.928959 -401.968293  28.060 -1793.771500 -1805.404261 -1815.480173 -1670.618466
44366    gdb_44367             O=C1CC2C3CC(N1)C23       3.39138    1.562910    1.307420   3.9003   74.58 -0.2341  0.0333  0.2674   989.9234  0.151133 -401.966472 -401.959567 -401.958623 -401.997870  28.243 -1812.353296 -1824.018688 -1834.094600 -1689.178299
44367    gdb_44368             O=C1CC2C3CC(O1)C23       3.43717    1.604290    1.343300   4.5991   70.47 -0.2544  0.0159  0.2704   958.8421  0.138572 -421.841191 -421.834540 -421.833596 -421.872363  26.960 -1746.009280 -1756.945506 -1766.428422 -1629.430030
44368    gdb_44369             O=C1CC2C3CN(C1)C23       3.18427    1.642680    1.371440   2.7943   74.43 -0.2096 -0.0164  0.1931   965.8011  0.149762 -401.927059 -401.920101 -401.919157 -401.958641  28.095 -1787.621284 -1799.253418 -1809.329330 -1664.561749
44369    gdb_44370             O=C1CC2C3OC(C1)C23       3.35752    1.592880    1.315240   3.0159   70.21 -0.2298 -0.0131  0.2167   967.6082  0.137292 -421.814228 -421.807314 -421.806370 -421.846409  27.476 -1729.089754 -1739.860946 -1749.343862 -1613.143661
44370    gdb_44371             O=C1CC2CC3C(N1)C23       3.28543    1.604140    1.355380   3.8882   74.83 -0.2319  0.0336  0.2655   973.7590  0.151301 -401.967093 -401.960302 -401.959358 -401.998194  28.067 -1812.742979 -1824.479907 -1834.555819 -1689.381612
44371    gdb_44372             O=C1CC2CC3C(O1)C23       3.32077    1.640050    1.382030   4.5386   70.79 -0.2569  0.0153  0.2721   948.1798  0.138518 -421.839039 -421.832407 -421.831462 -421.870109  26.931 -1744.658880 -1755.607030 -1765.089318 -1628.015625
44372    gdb_44373               O=C1CC2CC3C2N3C1       3.13432    1.640340    1.380500   2.7691   74.27 -0.2237 -0.0162  0.2075   966.2457  0.149573 -401.930467 -401.923498 -401.922553 -401.962006  28.158 -1789.759834 -1801.385066 -1811.460351 -1666.673317
44373    gdb_44374             O=C1CC2OC3C(N1)C23       3.38782    1.668130    1.395360   4.3625   67.90 -0.2290  0.0287  0.2577   922.2610  0.126960 -437.883115 -437.876577 -437.875633 -437.914054  26.582 -1623.712795 -1633.830751 -1642.720671 -1513.364710
44374    gdb_44375             O=C1CC2OC3C(O1)C23       3.42743    1.702580    1.419510   4.8247   63.90 -0.2495  0.0109  0.2604   898.2064  0.114139 -457.753741 -457.747356 -457.746411 -457.784670  25.464 -1554.800385 -1564.125796 -1572.422092 -1451.183588
44375    gdb_44376             O=C1CN2C3CC(N1)C23       3.45330    1.611580    1.347180   4.0471   71.38 -0.2278  0.0259  0.2537   954.1804  0.139020 -418.000527 -417.993746 -417.992802 -418.031717  27.510 -1685.118944 -1695.972967 -1705.455883 -1568.190799
44376    gdb_44377             O=C1CN2C3CC(O1)C23       3.49400    1.654300    1.383160   4.1727   67.36 -0.2462  0.0071  0.2533   924.2483  0.126562 -437.875006 -437.868506 -437.867561 -437.905981  26.131 -1618.624325 -1628.766125 -1637.655418 -1508.298830
44377    gdb_44378             O=C1CN2CC3C(N1)C23       3.40921    1.651300    1.384000   3.7380   71.38 -0.2115  0.0276  0.2390   939.2774  0.139361 -417.996894 -417.990221 -417.989277 -418.027863  27.326 -1682.839203 -1693.760998 -1703.243914 -1565.772379
44378    gdb_44379             O=C1CN2CC3C(O1)C23       3.44650    1.688590    1.411150   3.7909   67.35 -0.2264  0.0083  0.2347   914.0102  0.126711 -437.868571 -437.862100 -437.861156 -437.899446  26.082 -1614.586305 -1624.746303 -1633.636223 -1504.198059
44379    gdb_44380             O=C1NC2C3CC(N1)C23       3.49444    1.622880    1.372130   4.0421   71.09 -0.2294  0.0613  0.2907   945.3989  0.140012 -418.027498 -418.020722 -418.019778 -418.058559  27.833 -1702.043489 -1712.900650 -1722.383566 -1585.034396
44380    gdb_44381             O=C1NC2C3CC(O1)C23       3.57763    1.651050    1.396460   5.1527   67.38 -0.2419  0.0545  0.2964   920.2242  0.127569 -437.903154 -437.896660 -437.895716 -437.934025  26.431 -1636.287448 -1646.433014 -1655.322934 -1525.896693
44381    gdb_44382             O=C1NC2CC3C(O1)C23       3.55144    1.652540    1.395130   5.0979   67.44 -0.2524  0.0515  0.3039   921.9224  0.127474 -437.900509 -437.894005 -437.893061 -437.931385  26.414 -1634.627687 -1644.766977 -1653.656897 -1524.240069
44382    gdb_44383             O=C1OC2C3CC(O1)C23       3.62374    1.687450    1.427980   5.5988   63.72 -0.2740  0.0401  0.3141   894.6622  0.114909 -457.774451 -457.768208 -457.767264 -457.805163  25.056 -1567.796096 -1577.210614 -1585.507538 -1464.043130
44383    gdb_44384             N=C1OC2C3CC(C3)C12       3.69878    1.547210    1.413450   2.8850   75.82 -0.2601  0.0267  0.2868   960.2444  0.151401 -401.935127 -401.928746 -401.927802 -401.965740  26.865 -1792.684026 -1804.678233 -1814.754145 -1669.016435
44384    gdb_44385             N=C1OC2C3CC(O3)C12       3.84724    1.592730    1.448640   3.7164   68.65 -0.2598  0.0245  0.2843   914.4565  0.126895 -437.852869 -437.846643 -437.845699 -437.883407  25.600 -1604.733158 -1615.046896 -1623.936816 -1494.133442
44385    gdb_44386             N=C1OC2C3CN(C3)C12       3.75472    1.606140    1.447050   3.4748   72.35 -0.2435  0.0119  0.2554   925.7957  0.139646 -417.957608 -417.951380 -417.950436 -417.988088  26.028 -1658.186885 -1669.387921 -1678.870837 -1540.813209
44386    gdb_44387             O=C1CC2C3CC(C3)C12       3.43771    1.525590    1.362930   2.9331   78.44 -0.2345 -0.0193  0.2152   993.3126  0.161889 -385.884969 -385.878262 -385.877318 -385.915976  28.169 -1909.813601 -1922.492421 -1933.161329 -1780.015875
44387    gdb_44388             O=C1CC2C3CC(C3)N12       3.44685    1.645120    1.430420   3.7621   75.02 -0.2340  0.0022  0.2362   944.6841  0.150828 -401.941362 -401.934877 -401.933932 -401.972084  27.095 -1796.596545 -1808.525491 -1818.600776 -1672.997352
44388    gdb_44389             O=C1CC2C3CC(O3)C12       3.61535    1.557570    1.392490   3.7839   71.24 -0.2376 -0.0197  0.2179   948.2590  0.137430 -421.807828 -421.801233 -421.800289 -421.838891  26.940 -1725.073697 -1736.045064 -1745.527980 -1608.426049
44389    gdb_44390             O=C1CC2C3CN(C3)C12       3.48236    1.588130    1.397550   3.8193   74.88 -0.2358 -0.0312  0.2045   957.6984  0.150153 -401.908149 -401.901580 -401.900636 -401.939032  27.350 -1775.755089 -1787.631324 -1797.707236 -1652.256925
44390    gdb_44391             O=C1CN2C3CC(C3)C12       3.56641    1.551600    1.391900   2.4711   75.09 -0.2304 -0.0274  0.2030   963.7309  0.150043 -401.917600 -401.911036 -401.910092 -401.948460  27.372 -1781.685676 -1793.565049 -1803.640961 -1658.173080
44391    gdb_44392             O=C1NC2C3CC(C3)C12       3.62321    1.535990    1.394260   3.7863   74.84 -0.2423  0.0311  0.2734   962.8174  0.151430 -401.956791 -401.950254 -401.949309 -401.987566  27.328 -1806.278381 -1818.174697 -1828.249982 -1682.712447
44392    gdb_44393             O=C1NC2C3CC(O3)C12       3.75353    1.592290    1.438630   4.4708   67.63 -0.2462  0.0261  0.2723   913.0817  0.127074 -437.876482 -437.870135 -437.869191 -437.907112  25.986 -1619.550528 -1629.788338 -1638.678258 -1509.008543
44393    gdb_44394             O=C1NC2C3CN(C3)C12       3.68303    1.594210    1.426610   4.7307   71.25 -0.2403  0.0177  0.2580   928.6688  0.139719 -417.979693 -417.973308 -417.972364 -418.010332  26.484 -1672.045421 -1683.147938 -1692.630854 -1554.771519
44394    gdb_44395             O=C1OC2C3CC(C3)C12       3.72877    1.546570    1.416230   4.3421   70.51 -0.2683  0.0089  0.2771   940.0459  0.139410 -421.839207 -421.832982 -421.832038 -421.869757  25.831 -1744.764302 -1755.967847 -1765.450763 -1627.794742
44395    gdb_44396             O=C1OC2C3CC(O3)C12       3.88205    1.594540    1.452880   5.2572   63.43 -0.2698  0.0065  0.2764   893.8762  0.114889 -457.756845 -457.750773 -457.749829 -457.787324  24.566 -1556.748173 -1566.269994 -1574.566918 -1452.848997
44396    gdb_44397             O=C1OC2C3CN(C3)C12       3.78385    1.606230    1.450510   4.5335   66.96 -0.2521 -0.0060  0.2461   905.7640  0.127647 -437.860851 -437.854773 -437.853829 -437.891274  25.002 -1609.741935 -1620.148544 -1629.038464 -1499.070055
44397    gdb_44398              N=C1NC2C3OC12C=C3       3.73398    1.521330    1.513280   3.6370   72.29 -0.2404 -0.0382  0.2022   906.1741  0.112272 -416.640013 -416.633301 -416.632356 -416.670861  27.599 -1459.235784 -1468.356000 -1476.652296 -1355.463993
44398    gdb_44399              N=C1OC2C3CC12C=C3       3.71255    1.533040    1.504060   2.7100   75.55 -0.2415 -0.0170  0.2245   922.8869  0.125217 -400.624561 -400.618065 -400.617121 -400.655137  27.182 -1598.143686 -1608.288624 -1617.178544 -1487.823839
44399    gdb_44400              N=C1OC2C3NC12C=C3       3.79133    1.542130    1.520510   2.6489   71.73 -0.2377 -0.0322  0.2054   900.3341  0.113403 -416.651215 -416.644774 -416.643830 -416.681772  26.704 -1466.265140 -1475.555411 -1483.852335 -1362.310744
44400    gdb_44401              N=C1OC2C3OC12C=C3       3.85828    1.535950    1.508510   2.5628   68.27 -0.2600 -0.0446  0.2154   889.4694  0.100100 -436.521628 -436.515145 -436.514200 -436.552265  26.427 -1397.219070 -1405.594432 -1413.297733 -1300.052438
44401    gdb_44402              O=C1CC2C3CC12C=C3       3.51651    1.501780    1.470810   2.9692   78.22 -0.2379 -0.0297  0.2082   948.1889  0.136781 -384.599544 -384.592881 -384.591937 -384.630358  27.920 -1731.049465 -1741.978789 -1751.461705 -1614.501591
44402    gdb_44403              O=C1CC2C3NC12C=C3       3.58051    1.521380    1.483510   3.5168   74.27 -0.2299 -0.0412  0.1887   924.5285  0.125175 -400.629368 -400.622784 -400.621840 -400.660124  27.351 -1601.160122 -1611.249839 -1620.139759 -1490.953226
44403    gdb_44404              O=C1CC2C3OC12C=C3       3.63085    1.525260    1.486970   3.5704   70.47 -0.2486 -0.0503  0.1983   908.9562  0.111922 -420.501149 -420.494571 -420.493627 -420.531914  26.990 -1532.972484 -1542.177414 -1550.474338 -1429.508800
44404    gdb_44405              O=C1CN2C3CC12C=C3       3.56223    1.528950    1.509780   3.0707   74.78 -0.2279 -0.0339  0.1940   922.3432  0.124487 -400.641833 -400.635248 -400.634304 -400.672564  27.338 -1608.982022 -1619.071111 -1627.961031 -1498.759438
44405    gdb_44406              O=C1NC2C3CC12C=C3       3.69398    1.510970    1.483050   3.3009   74.45 -0.2358 -0.0134  0.2224   925.3460  0.125765 -400.652733 -400.646242 -400.645298 -400.683315  27.132 -1615.821870 -1625.969945 -1634.859865 -1505.505788
44406    gdb_44407              O=C1NC2C3NC12C=C3       3.77203    1.519510    1.498270   3.1859   70.57 -0.2302 -0.0277  0.2025   902.9470  0.114161 -416.680634 -416.674215 -416.673271 -416.711190  26.555 -1484.725827 -1494.029903 -1502.326827 -1380.770804
44407    gdb_44408              O=C1NC2C3OC12C=C3       3.83727    1.517120    1.490970   3.5156   67.04 -0.2517 -0.0392  0.2125   890.4132  0.100799 -436.550717 -436.544271 -436.543327 -436.581339  26.246 -1415.472679 -1423.871259 -1431.575187 -1318.296635
44408    gdb_44409              O=C1OC2C3CC12C=C3       3.73213    1.540510    1.499900   4.2623   70.04 -0.2499 -0.0283  0.2216   902.9311  0.113240 -420.528234 -420.521881 -420.520937 -420.558763  26.155 -1549.968565 -1559.314684 -1567.611608 -1446.356789
44409    gdb_44410              O=C1OC2C3NC12C=C3       3.81428    1.547060    1.514190   3.9801   66.25 -0.2451 -0.0435  0.2016   881.2416  0.101452 -436.554400 -436.548101 -436.547157 -436.584919  25.659 -1417.783794 -1426.274619 -1433.978547 -1320.543117
44410    gdb_44411              O=C1OC2C3OC12C=C3       3.88793    1.539000    1.499690   3.3455   62.86 -0.2677 -0.0568  0.2109   870.9609  0.088158 -456.424395 -456.418055 -456.417111 -456.454997  25.363 -1348.475425 -1356.051969 -1363.162901 -1258.024396
44411    gdb_44412               N=C1NC2C3CCC12O3       3.57004    1.454010    1.429670   3.5475   75.03 -0.2405 -0.0040  0.2365   967.7455  0.137038 -417.871670 -417.864732 -417.863788 -417.902761  28.586 -1604.260016 -1615.015521 -1624.498437 -1487.269749
44412    gdb_44413               N=C1OC2C3CC12CC3       3.53955    1.459270    1.438420   2.8083   77.94 -0.2640  0.0203  0.2843   981.2146  0.149933 -401.852677 -401.845908 -401.844964 -401.883562  28.238 -1740.945909 -1752.696643 -1762.772555 -1617.449001
44413    gdb_44414               N=C1OC2C3CC12CO3       3.69332    1.471400    1.453530   1.9660   70.76 -0.2528  0.0107  0.2635   937.9344  0.125524 -437.768660 -437.762113 -437.761169 -437.799419  26.839 -1551.891253 -1562.003560 -1570.893480 -1441.430216
44414    gdb_44415               N=C1OC2C3CC12NC3       3.59714    1.501370    1.474520   3.4970   74.75 -0.2301  0.0206  0.2507   950.1290  0.138133 -417.888490 -417.881822 -417.880878 -417.919269  27.739 -1614.814718 -1625.739650 -1635.222566 -1497.628667
44415    gdb_44416               N=C1OC2C3CC12OC3       3.63688    1.538150    1.514500   3.7343   71.36 -0.2499  0.0081  0.2581   921.5317  0.125211 -437.770610 -437.764077 -437.763133 -437.801302  26.899 -1553.114895 -1563.235988 -1572.125908 -1442.611816
44416    gdb_44417               N=C1OC2C3CCC12N3       3.62151    1.453080    1.430230   2.4939   75.00 -0.2454  0.0052  0.2507   966.4928  0.137822 -417.880175 -417.873369 -417.872425 -417.911138  28.017 -1609.596981 -1620.435316 -1629.918232 -1492.526391
44417    gdb_44418               N=C1OC2C3CCC12O3       3.68362    1.461850    1.436540   2.5671   70.97 -0.2669 -0.0087  0.2582   949.1139  0.124695 -437.754177 -437.747399 -437.746455 -437.785143  27.557 -1542.803040 -1552.770393 -1561.660313 -1432.471898
44418    gdb_44419               O=C1CC2C3CC12CC3       3.34765    1.436550    1.408810   3.0250   80.61 -0.2384 -0.0099  0.2285  1006.1875  0.161519 -385.827549 -385.820630 -385.819686 -385.858652  28.957 -1873.782035 -1886.327822 -1896.996730 -1744.044549
44419    gdb_44420               O=C1CC2C3CC12CO3       3.48174    1.455360    1.419450   1.8009   73.59 -0.2456 -0.0200  0.2256   962.1539  0.137282 -421.743975 -421.737306 -421.736362 -421.774921  27.467 -1685.005365 -1695.930296 -1705.413212 -1568.284298
44420    gdb_44421               O=C1CC2C3CC12OC3       3.46368    1.515270    1.475240   3.8912   73.90 -0.2465 -0.0182  0.2283   945.8361  0.136956 -421.749795 -421.743103 -421.742159 -421.780705  27.618 -1688.657467 -1699.567966 -1709.050882 -1571.913810
44421    gdb_44422               O=C1CC2C3CCC12O3       3.46864    1.451830    1.420150   3.4745   73.33 -0.2523 -0.0275  0.2248   968.8266  0.136639 -421.735115 -421.728270 -421.727325 -421.766195  28.042 -1679.445635 -1690.260125 -1699.742413 -1562.808654
44422    gdb_44423               O=C1CN2C3CC12CC3       3.38650    1.469990    1.445640   3.1496   77.43 -0.2243 -0.0133  0.2110   977.9419  0.149088 -401.871563 -401.864695 -401.863751 -401.902611  28.447 -1752.797044 -1764.485655 -1774.561567 -1629.402420
44423    gdb_44424               O=C1NC2C3CC12CC3       3.50485    1.443260    1.422180   3.2983   76.63 -0.2465  0.0086  0.2551   982.4858  0.150421 -401.879661 -401.872898 -401.871954 -401.910572  28.160 -1757.878612 -1769.633111 -1779.709023 -1634.398019
44424    gdb_44425               O=C1NC2C3CC12CO3       3.66063    1.453680    1.434410   2.6461   69.57 -0.2410  0.0005  0.2415   940.0659  0.126197 -437.795665 -437.789144 -437.788199 -437.826421  26.703 -1568.837133 -1578.965756 -1587.855049 -1458.374214
44425    gdb_44426               O=C1NC2C3CC12OC3       3.60886    1.518860    1.486590   4.5511   70.10 -0.2388  0.0014  0.2402   925.1697  0.125617 -437.798201 -437.791592 -437.790647 -437.828979  27.044 -1570.428496 -1580.501898 -1589.391191 -1459.979382
44426    gdb_44427               O=C1NC2C3CCC12N3       3.58580    1.439760    1.416850   3.3245   73.56 -0.2412 -0.0054  0.2358   966.4497  0.138456 -417.906970 -417.900206 -417.899261 -417.937928  27.806 -1626.411084 -1637.275775 -1646.758064 -1509.337358
44427    gdb_44428               O=C1NC2C3CCC12O3       3.65191    1.447060    1.420520   3.3134   69.50 -0.2599 -0.0166  0.2433   949.6916  0.125462 -437.782305 -437.775576 -437.774631 -437.813272  27.304 -1560.453613 -1570.451714 -1579.341007 -1450.123098
44428    gdb_44429               O=C1OC2C3CC12CC3       3.55239    1.465200    1.435110   4.3234   72.43 -0.2647  0.0022  0.2669   960.8584  0.137941 -421.756330 -421.749702 -421.748758 -421.787173  27.222 -1692.758238 -1703.708898 -1713.191814 -1575.972538
44429    gdb_44430               O=C1OC2C3CC12CO3       3.71203    1.475290    1.449630   3.5005   65.42 -0.2614 -0.0085  0.2529   918.3705  0.113539 -457.671485 -457.665078 -457.664134 -457.702200  25.812 -1503.184004 -1512.495610 -1520.792534 -1399.432921
44430    gdb_44431               O=C1OC2C3CC12NC3       3.61148    1.510920    1.472450   5.1303   69.39 -0.2387  0.0047  0.2433   929.0739  0.126143 -437.792670 -437.786140 -437.785196 -437.823403  26.733 -1566.957744 -1577.080719 -1585.970639 -1456.480392
44431    gdb_44432               O=C1OC2C3CC12OC3       3.65653    1.547470    1.511460   5.0755   65.99 -0.2604 -0.0083  0.2520   901.0217  0.113198 -457.674401 -457.667995 -457.667051 -457.705069  25.908 -1505.013821 -1514.326054 -1522.622978 -1401.233245
44432    gdb_44433               O=C1OC2C3CCC12N3       3.63935    1.457220    1.424500   3.5686   69.54 -0.2538 -0.0122  0.2416   946.8049  0.125822 -437.783607 -437.776943 -437.775999 -437.814529  26.985 -1561.270630 -1571.309519 -1580.199439 -1450.911877
44433    gdb_44434               O=C1OC2C3CCC12O3       3.70511    1.464000    1.429910   3.4457   65.57 -0.2776 -0.0256  0.2520   929.9241  0.112710 -457.657311 -457.650668 -457.649724 -457.688253  26.526 -1494.289692 -1503.453206 -1511.750130 -1390.681053
44434    gdb_44435               N=C1NC2C3OC1OC23       3.25309    1.872750    1.645740   4.4671   65.39 -0.2188  0.0278  0.2466   840.2128  0.115526 -453.925395 -453.919038 -453.918094 -453.956023  25.807 -1501.639705 -1510.982059 -1519.278983 -1397.473838
44435    gdb_44436               N=C1OC2C3CC1CC23       3.02568    1.799790    1.600140   3.2702   75.53 -0.2383  0.0347  0.2730   906.7651  0.152135 -401.973084 -401.966715 -401.965771 -402.003604  26.906 -1816.502386 -1828.504123 -1838.580035 -1692.776436
44436    gdb_44437               N=C1OC2C3CC1NC23       3.09358    1.832650    1.622240   2.8406   72.28 -0.2204  0.0281  0.2485   880.4323  0.140856 -418.010367 -418.004143 -418.003199 -418.040782  26.171 -1691.293632 -1702.497178 -1711.980094 -1573.879168
44437    gdb_44438               N=C1OC2C3CC1OC23       3.13919    1.852540    1.639270   3.4395   68.45 -0.2377  0.0212  0.2590   861.7638  0.127778 -437.885282 -437.879141 -437.878197 -437.915646  25.531 -1625.072607 -1635.439684 -1644.329604 -1514.363705
44438    gdb_44439               N=C1OC2C3OC1OC23       3.25882    1.914890    1.680560   3.4664   61.36 -0.2495  0.0114  0.2608   816.6095  0.103491 -473.800466 -473.794582 -473.793638 -473.830655  24.029 -1435.516571 -1444.267184 -1451.971112 -1337.812792
44439    gdb_44440               O=C1CC2C3CC1CC23       2.90584    1.732500    1.529490   3.0726   77.22 -0.2321 -0.0063  0.2258   943.0637  0.163046 -385.932911 -385.926197 -385.925253 -385.963920  28.029 -1939.897638 -1952.572065 -1963.240973 -1810.101166
44440    gdb_44441               O=C1CC2C3CC1CN23       3.01489    1.744480    1.541240   1.9210   73.75 -0.2399 -0.0140  0.2259   918.1504  0.151189 -401.970349 -401.963733 -401.962789 -402.001299  27.235 -1814.786148 -1826.632891 -1836.708803 -1691.330028
44441    gdb_44442               O=C1CC2C3CC1OC23       3.01097    1.786020    1.569410   3.3329   70.00 -0.2257 -0.0175  0.2082   896.6016  0.138725 -421.847186 -421.840684 -421.839740 -421.878074  26.666 -1749.771196 -1760.800922 -1770.283838 -1633.013734
44442    gdb_44443               O=C1CC2C3OC1OC23       3.12847    1.845090    1.608950   3.5873   62.85 -0.2276 -0.0262  0.2013   850.7806  0.114484 -457.764746 -457.758490 -457.757546 -457.795458  25.182 -1561.706121 -1571.112481 -1579.409405 -1457.953156
44443    gdb_44444               O=C1CN2C3CC1CC23       2.96537    1.767010    1.571710   2.7034   73.83 -0.2201 -0.0125  0.2076   912.4602  0.151033 -401.967743 -401.961137 -401.960193 -401.998641  27.269 -1813.150860 -1825.003877 -1835.079789 -1689.662109
44444    gdb_44445               O=C1NC2C3CC1CC23       3.04160    1.756480    1.569830   3.9437   74.16 -0.2272  0.0393  0.2665   911.7070  0.152205 -402.000614 -401.994050 -401.993106 -402.031359  27.510 -1833.777708 -1845.657081 -1855.732993 -1710.192948
44445    gdb_44446               O=C1NC2C3CC1OC23       3.15439    1.808610    1.608540   4.2830   67.06 -0.2255  0.0254  0.2509   866.5668  0.127904 -437.913143 -437.906821 -437.905877 -437.943699  26.111 -1642.555636 -1652.809133 -1661.699053 -1531.967215
44446    gdb_44447               O=C1NC2C3OC1OC23       3.27311    1.870210    1.648580   4.5761   59.95 -0.2349  0.0154  0.2502   821.3426  0.103570 -473.828945 -473.822846 -473.821901 -473.859385  24.659 -1453.387400 -1462.003099 -1469.706399 -1355.841126
44447    gdb_44448               O=C1OC2C3CC1CC23       3.04517    1.800340    1.606930   4.5151   70.21 -0.2585  0.0179  0.2764   887.1482  0.139925 -421.874599 -421.868370 -421.867426 -421.905037  25.983 -1766.973100 -1778.174136 -1787.657052 -1649.933259
44448    gdb_44449               O=C1OC2C3CC1NC23       3.11274    1.833390    1.628720   3.8152   66.96 -0.2282  0.0109  0.2390   861.0594  0.128609 -437.911256 -437.905168 -437.904224 -437.941597  25.261 -1641.371526 -1651.771860 -1660.661780 -1530.648191
44449    gdb_44450               O=C1OC2C3CC1OC23       3.15792    1.853360    1.646170   4.4634   63.15 -0.2448  0.0035  0.2483   842.5235  0.115553 -457.785539 -457.779535 -457.778591 -457.815836  24.606 -1574.753916 -1584.318408 -1592.615332 -1470.740534
44450    gdb_44451               O=C1OC2C3OC1OC23       3.27740    1.915830    1.686510   4.2675   56.10 -0.2501 -0.0075  0.2426   797.9164  0.091269 -493.699866 -493.694115 -493.693170 -493.729998  23.103 -1384.660104 -1392.605623 -1399.715928 -1293.658122
44451    gdb_44452             N=C1CC23CC(C2)C3O1       4.09842    1.427040    1.304440   2.8772   77.56 -0.2604  0.0254  0.2858  1004.9864  0.150382 -401.896712 -401.890117 -401.889173 -401.927523  27.717 -1768.578268 -1780.438188 -1790.514100 -1645.034924
44452    gdb_44453             N=C1CC23CC(N2)C3O1       4.15558    1.454360    1.328930   4.0048   74.45 -0.2471  0.0291  0.2762   978.6698  0.138714 -417.930590 -417.924088 -417.923144 -417.961346  27.062 -1641.232847 -1652.261945 -1661.744861 -1524.032363
44453    gdb_44454             N=C1CC23CC(O2)C3O1       4.21485    1.479200    1.347480   3.7493   70.63 -0.2523  0.0234  0.2757   954.4612  0.125396 -437.811882 -437.805374 -437.804430 -437.842659  26.788 -1579.013447 -1589.150227 -1598.040147 -1468.563705
44454    gdb_44455             N=C1CC2C3CC2(C3)O1       4.08550    1.409270    1.276660   2.8340   77.44 -0.2585  0.0211  0.2796  1018.1567  0.150321 -401.893934 -401.887356 -401.886411 -401.924759  27.831 -1766.835048 -1778.705636 -1788.780920 -1643.300489
44455    gdb_44456             N=C1CC2N3CC2(C3)O1       4.23467    1.407100    1.273990   1.6323   73.92 -0.2488  0.0116  0.2603   999.0698  0.138443 -417.914400 -417.907867 -417.906922 -417.945229  27.242 -1631.073476 -1642.083121 -1651.565410 -1513.918801
44456    gdb_44457             N=C1OC2C3CC2(C3)O1       4.35340    1.472570    1.352020   4.1467   70.20 -0.2587  0.0413  0.3000   952.8340  0.126400 -437.818105 -437.811846 -437.810901 -437.848623  26.128 -1582.918435 -1593.211466 -1602.100758 -1472.306169
44457    gdb_44458             O=C1CC23CC(C2)C3N1       4.11839    1.383160    1.263960   3.3496   76.71 -0.2444  0.0266  0.2710  1018.2985  0.150894 -401.924704 -401.918094 -401.917150 -401.955477  27.899 -1786.143500 -1797.994008 -1808.069920 -1662.576310
44458    gdb_44459             O=C1CC23CC(C2)C3O1       4.13176    1.424120    1.304020   4.1197   72.43 -0.2701  0.0079  0.2781   985.3680  0.138227 -421.799424 -421.792987 -421.792043 -421.830111  26.784 -1719.800111 -1730.870625 -1740.353541 -1602.916520
44459    gdb_44460             O=C1CC23CC(N2)C3O1       4.19056    1.453630    1.329890   5.3066   69.33 -0.2527  0.0118  0.2646   958.3403  0.126561 -437.833530 -437.827186 -437.826242 -437.864178  26.117 -1592.597762 -1602.837454 -1611.727374 -1482.067071
44460    gdb_44461             O=C1CC23CC(O2)C3N1       4.22680    1.436520    1.308780   4.3050   69.73 -0.2482  0.0274  0.2756   965.7846  0.125745 -437.841242 -437.834625 -437.833681 -437.872128  27.181 -1597.437111 -1607.505493 -1616.395413 -1487.055768
44461    gdb_44462             O=C1CC23CC(O2)C3O1       4.25058    1.479450    1.349300   4.8276   65.57 -0.2601  0.0058  0.2660   933.9251  0.113251 -457.714647 -457.708302 -457.707357 -457.745313  25.829 -1530.268548 -1539.619059 -1547.915356 -1426.486717
44462    gdb_44463             O=C1CC2C3CC2(C1)O3       3.98382    1.363500    1.232550   1.6857   72.24 -0.2441 -0.0293  0.2148  1014.9823  0.136268 -421.760751 -421.753941 -421.752997 -421.791927  28.093 -1695.532456 -1706.368908 -1715.851824 -1578.955716
44463    gdb_44464             O=C1CC2C3CC2(C3)C1       3.89653    1.351400    1.221870   2.5489   79.70 -0.2401 -0.0168  0.2233  1056.9110  0.161235 -385.855544 -385.848669 -385.847724 -385.886788  28.888 -1891.349149 -1903.922547 -1914.590827 -1761.700142
44464    gdb_44465             O=C1CC2C3CC2(C3)N1       4.08818    1.369710    1.247790   3.3550   76.52 -0.2433  0.0204  0.2637  1027.3754  0.150785 -401.920593 -401.913982 -401.913038 -401.951368  28.032 -1783.563811 -1795.413691 -1805.489603 -1659.997876
44465    gdb_44466             O=C1CC2C3CC2(C3)O1       4.11088    1.408220    1.278630   4.0746   72.23 -0.2721  0.0036  0.2757   997.3177  0.138148 -421.796470 -421.790052 -421.789108 -421.827157  26.899 -1717.946450 -1729.028886 -1738.511802 -1601.062858
44466    gdb_44467             O=C1CC2N3CC2(C3)C1       4.01709    1.358620    1.225230   1.7549   75.97 -0.2282 -0.0256  0.2027  1034.1272  0.149477 -401.874920 -401.868125 -401.867181 -401.906121  28.227 -1754.903592 -1766.638010 -1776.713922 -1631.604976
44467    gdb_44468             O=C1CC2N3CC2(C3)N1       4.23518    1.371420    1.247520   2.3930   72.97 -0.2389  0.0110  0.2499  1006.5934  0.138931 -417.940416 -417.933869 -417.932925 -417.971172  27.402 -1647.398750 -1658.399610 -1667.882526 -1530.198267
44468    gdb_44469             O=C1CC2N3CC2(C3)O1       4.26118    1.406050    1.275850   2.4356   68.77 -0.2532 -0.0056  0.2476   978.2337  0.126268 -437.816492 -437.810122 -437.809178 -437.847172  26.312 -1581.906263 -1592.129640 -1601.019560 -1471.395653
44469    gdb_44470             O=C1CN2C3CC2(C3)C1       3.98288    1.393810    1.261410   2.7634   76.52 -0.2262 -0.0209  0.2053  1020.3030  0.148906 -401.888881 -401.882096 -401.881151 -401.919980  28.377 -1763.664245 -1775.404939 -1785.480223 -1640.301623
44470    gdb_44471             O=C1NC23CC(C2)C3O1       4.32681    1.444250    1.331590   4.6045   68.84 -0.2641  0.0343  0.2984   956.4524  0.127343 -437.853316 -437.847109 -437.846165 -437.883734  25.965 -1605.013655 -1615.339315 -1624.229235 -1494.338637
44471    gdb_44472             O=C1NC2C3CC2(C3)N1       4.28584    1.412100    1.296680   3.5261   72.91 -0.2494  0.0471  0.2964   985.5217  0.140020 -417.979861 -417.973500 -417.972556 -418.010319  27.078 -1672.150843 -1683.268420 -1692.751336 -1554.763362
44472    gdb_44473             O=C1NC2C3CC2(C3)O1       4.33977    1.443340    1.323320   4.5808   68.90 -0.2663  0.0379  0.3042   959.1095  0.127316 -437.854981 -437.848781 -437.847837 -437.885383  26.015 -1606.058457 -1616.388510 -1625.278430 -1495.373400
44473    gdb_44474             O=C1OC2C3CC2(C3)O1       4.39294    1.470750    1.353980   5.0358   65.02 -0.2955  0.0251  0.3206   932.7648  0.114500 -457.725916 -457.719852 -457.718908 -457.756290  24.986 -1537.339947 -1546.866788 -1555.163712 -1433.374883
44474    gdb_44475               N=C1OC2C3CC1C2N3       3.83067    1.618630    1.495500   2.8993   72.23 -0.2455  0.0254  0.2708   907.7478  0.140800 -417.994478 -417.988448 -417.987503 -418.024699  25.654 -1681.323142 -1692.648424 -1702.130713 -1563.786941
44475    gdb_44476               N=C1OC2C3CC1C2O3       3.87632    1.625660    1.497570   1.6859   68.23 -0.2587  0.0175  0.2763   889.8347  0.127855 -437.876797 -437.870835 -437.869891 -437.907002  25.056 -1619.748194 -1630.227594 -1639.117514 -1508.939517
44476    gdb_44477               N=C1OC2C3CC2C1C3       3.76666    1.609580    1.494400   3.0932   75.74 -0.2509  0.0311  0.2820   929.0558  0.152269 -401.959484 -401.953346 -401.952401 -401.989757  26.331 -1807.968263 -1820.114955 -1830.190239 -1684.087319
44477    gdb_44478               N=C1OC2C3CC2C1N3       3.85812    1.641130    1.516180   2.8582   72.70 -0.2298  0.0222  0.2520   902.2625  0.140862 -417.997351 -417.991327 -417.990382 -418.027551  25.675 -1683.125975 -1694.455023 -1703.937311 -1565.576597
44478    gdb_44479               N=C1OC2C3CC2C1O3       3.93217    1.658800    1.529740   3.6696   69.11 -0.2468  0.0161  0.2629   884.3000  0.127740 -437.874449 -437.868506 -437.867562 -437.904593  25.060 -1618.274802 -1628.766125 -1637.656045 -1507.427848
44479    gdb_44480               O=C1CC2C3CC1C2O3       3.64938    1.578390    1.445090   2.0231   70.34 -0.2406 -0.0183  0.2223   922.4998  0.138872 -421.832449 -421.826208 -421.825263 -421.862972  26.143 -1740.523596 -1751.717101 -1761.199390 -1623.537093
44480    gdb_44481               O=C1CC2C3CC2C1C3       3.54556    1.564780    1.441980   3.0551   77.93 -0.2326 -0.0071  0.2254   961.8872  0.163201 -385.913469 -385.907056 -385.906112 -385.944048  27.410 -1927.697608 -1940.560915 -1951.229823 -1797.631307
44481    gdb_44482               O=C1CC2C3CC2C1O3       3.70368    1.612830    1.479170   3.7439   71.12 -0.2312 -0.0186  0.2125   915.7120  0.138683 -421.830875 -421.824618 -421.823673 -421.861410  26.179 -1739.535897 -1750.719362 -1760.201651 -1622.556924
44482    gdb_44483               O=C1CC2C3CN2C1C3       3.60011    1.610450    1.482510   3.5132   74.25 -0.2381 -0.0147  0.2234   930.2551  0.151371 -401.943525 -401.937223 -401.936279 -401.974011  26.679 -1797.953847 -1809.997627 -1820.073539 -1674.206562
44483    gdb_44484               O=C1CN2C3CC2C1C3       3.65196    1.603720    1.477240   2.6275   74.28 -0.2227 -0.0142  0.2086   929.8762  0.151391 -401.947397 -401.941110 -401.940166 -401.977854  26.666 -1800.383562 -1812.436755 -1822.512667 -1676.618079
44484    gdb_44485               O=C1NC2C3CC1C2O3       3.85612    1.601270    1.466570   2.7658   67.00 -0.2450  0.0222  0.2672   894.1626  0.127774 -437.900588 -437.894385 -437.893441 -437.931054  25.740 -1634.677260 -1645.005431 -1653.895351 -1524.032363
44485    gdb_44486               O=C1NC2C3CC2C1C3       3.74089    1.588930    1.464820   3.8207   74.51 -0.2338  0.0346  0.2683   932.8572  0.152212 -401.981881 -401.975549 -401.974605 -402.012311  26.973 -1822.022582 -1834.047537 -1844.123449 -1698.240157
44486    gdb_44487               O=C1NC2C3CC2C1O3       3.90072    1.640680    1.502620   4.5002   67.83 -0.2300  0.0195  0.2495   887.0720  0.127926 -437.897713 -437.891659 -437.890715 -437.927909  25.531 -1632.873172 -1643.294841 -1652.184761 -1522.058848
44487    gdb_44488               O=C1OC2C3CC1C2N3       3.85332    1.623380    1.499940   3.7090   66.88 -0.2517  0.0080  0.2597   886.8177  0.128668 -437.896376 -437.890499 -437.889555 -437.926521  24.679 -1632.034192 -1642.566931 -1651.456851 -1521.187865
44488    gdb_44489               O=C1OC2C3CC1C2O3       3.90064    1.629700    1.501500   2.6340   62.96 -0.2657  0.0001  0.2658   869.1563  0.115717 -457.778442 -457.772633 -457.771689 -457.808570  24.085 -1570.300484 -1579.987341 -1588.284265 -1466.181054
44489    gdb_44490               O=C1OC2C3CC2C1C3       3.78884    1.614120    1.498720   4.3789   70.32 -0.2624  0.0140  0.2764   908.1124  0.140149 -421.861473 -421.855488 -421.854543 -421.891670  25.354 -1758.736417 -1770.090565 -1779.572853 -1641.545346
44490    gdb_44491               O=C1OC2C3CC2C1N3       3.88210    1.645650    1.520980   3.8068   67.30 -0.2385  0.0049  0.2434   881.5105  0.128668 -437.898644 -437.892765 -437.891821 -437.928773  24.729 -1633.457383 -1643.988866 -1652.878786 -1522.601015
44491    gdb_44492               O=C1OC2C3CC2C1O3       3.96008    1.662870    1.534380   4.7953   63.66 -0.2529 -0.0013  0.2515   863.7426  0.115599 -457.775232 -457.769437 -457.768493 -457.805309  24.091 -1568.286181 -1577.981822 -1586.278746 -1464.134747
44492    gdb_44493               N=C1CC2C3CC2C3O1       4.27002    1.426370    1.233870   3.1730   77.24 -0.2483  0.0255  0.2738  1024.1866  0.150860 -401.923951 -401.917310 -401.916365 -401.955263  27.287 -1785.670986 -1797.502041 -1807.577325 -1662.442023
44493    gdb_44494               N=C1CC2C3NC2C3O1       4.33211    1.421940    1.226870   2.1276   73.64 -0.2518  0.0192  0.2710  1005.9644  0.139320 -417.956634 -417.950084 -417.949140 -417.987920  26.595 -1657.575691 -1668.574669 -1678.057585 -1540.707787
44494    gdb_44495               N=C1CC2C3OC2C3O1       4.37595    1.419980    1.222510   1.0605   69.36 -0.2534  0.0131  0.2665   990.1390  0.126154 -437.831644 -437.825112 -437.824168 -437.862964  26.250 -1591.414280 -1601.536000 -1610.425920 -1481.305276
44495    gdb_44496               N=C1CN2C3CC2C3O1       4.37389    1.464940    1.262340   2.9971   74.03 -0.2308  0.0202  0.2510   990.6805  0.138505 -417.948987 -417.942396 -417.941452 -417.980201  26.860 -1652.777130 -1663.750380 -1673.233296 -1535.864046
44496    gdb_44497               N=C1OC2C3CC2C3O1       4.59522    1.482080    1.295050   4.6150   70.09 -0.2436  0.0479  0.2915   962.3211  0.127029 -437.855613 -437.849353 -437.848409 -437.886339  25.667 -1606.455043 -1616.747446 -1625.637366 -1495.973298
44497    gdb_44498               N=C1OC2C3NC2C3O1       4.66325    1.479190    1.288560   3.2630   66.49 -0.2514  0.0399  0.2913   943.9467  0.115457 -453.885948 -453.879780 -453.878836 -453.916645  24.974 -1476.886357 -1486.347310 -1494.644234 -1372.763789
44498    gdb_44499               N=C1OC2C3OC2C3O1       4.71177    1.476320    1.283200   2.5935   62.41 -0.2579  0.0327  0.2906   928.6895  0.102265 -473.759961 -473.753812 -473.752868 -473.790683  24.602 -1410.099319 -1418.683642 -1426.387570 -1312.730003
44499    gdb_44500               O=C1CC2C3CC2C3C1       4.01530    1.366440    1.181050   2.7804   79.00 -0.2340 -0.0137  0.2203  1066.3975  0.161635 -385.878019 -385.871073 -385.870129 -385.910081  28.296 -1905.452414 -1917.981259 -1928.650167 -1776.316709
44500    gdb_44501               O=C1CC2C3CC2C3N1       4.29655    1.382990    1.202590   3.6802   76.11 -0.2371  0.0292  0.2663  1035.5036  0.151130 -401.951052 -401.944334 -401.943390 -401.982181  27.750 -1802.677107 -1814.459844 -1824.535756 -1679.333311
44501    gdb_44502               O=C1CC2C3CC2C3O1       4.31850    1.422110    1.234620   4.3831   71.94 -0.2599  0.0103  0.2703  1003.8469  0.138680 -421.826074 -421.819628 -421.818684 -421.856998  26.361 -1736.523226 -1747.588092 -1757.071008 -1619.788354
44502    gdb_44503               O=C1CC2C3CC2N3C1       4.13313    1.401350    1.202000   2.7967   75.64 -0.2092 -0.0195  0.1897  1034.3414  0.149240 -401.903281 -401.896346 -401.895402 -401.935702  27.903 -1772.700375 -1784.346942 -1794.422854 -1650.167320
44503    gdb_44504               O=C1CC2C3CN2C3C1       4.08873    1.399060    1.218780   2.5473   75.61 -0.2379 -0.0177  0.2202  1029.8116  0.150043 -401.905743 -401.898972 -401.898027 -401.937100  27.554 -1774.245302 -1785.994780 -1796.070065 -1651.044577
44504    gdb_44505               O=C1CC2C3NC2C3O1       4.38244    1.417010    1.227070   2.9767   68.42 -0.2579  0.0035  0.2614   985.9223  0.127145 -437.858437 -437.852084 -437.851140 -437.889330  25.657 -1608.227128 -1618.461173 -1627.351093 -1497.850178
44505    gdb_44506               O=C1CC2C3OC2C3C1       4.12695    1.356450    1.166220   0.8299   71.13 -0.2435 -0.0244  0.2191  1033.7608  0.136962 -421.787820 -421.780966 -421.780021 -421.820076  27.304 -1712.518497 -1723.327339 -1732.809628 -1596.619467
44506    gdb_44507               O=C1CC2C3OC2C3N1       4.40665    1.376650    1.191760   1.6040   68.29 -0.2481  0.0166  0.2646  1000.9386  0.126480 -437.860036 -437.853447 -437.852503 -437.891111  26.689 -1609.230515 -1619.316467 -1628.206387 -1498.967771
44507    gdb_44508               O=C1CC2C3OC2C3O1       4.42561    1.415690    1.223120   2.6048   64.22 -0.2597 -0.0029  0.2568   969.9124  0.113964 -457.733070 -457.726737 -457.725793 -457.763979  25.321 -1541.829146 -1551.187188 -1559.484112 -1438.199800
44508    gdb_44509               O=C1CN2C3CC2C3N1       4.39877    1.422010    1.231530   3.8014   72.72 -0.2158  0.0238  0.2395  1000.9817  0.138704 -417.975613 -417.968913 -417.967969 -418.006704  27.402 -1669.485184 -1680.390036 -1689.872952 -1552.494917
44509    gdb_44510               O=C1CN2C3CC2C3O1       4.42305    1.460730    1.263200   3.7651   68.61 -0.2301  0.0041  0.2342   970.4526  0.126356 -437.850745 -437.844358 -437.843414 -437.881566  25.918 -1603.400329 -1613.613038 -1622.502958 -1492.978198
44510    gdb_44511               O=C1NC2C3CC2C3N1       4.52051    1.417860    1.240490   3.9071   72.23 -0.2354  0.0590  0.2944   997.2289  0.139668 -418.013201 -418.006382 -418.005438 -418.044346  27.782 -1693.071993 -1703.902171 -1713.385087 -1576.115610
44511    gdb_44512               O=C1NC2C3CC2C3O1       4.59327    1.446910    1.267010   5.0638   68.53 -0.2498  0.0493  0.2991   969.8529  0.127345 -437.889632 -437.883156 -437.882212 -437.920635  26.178 -1627.802272 -1637.959132 -1646.849052 -1517.494347
44512    gdb_44513               O=C1NC2C3NC2C3N1       4.60147    1.413000    1.232720   2.9487   68.57 -0.2420  0.0534  0.2953   979.1819  0.127942 -434.045787 -434.038940 -434.037996 -434.077299  27.215 -1564.915830 -1574.839257 -1583.729177 -1454.567117
44513    gdb_44514               O=C1NC2C3NC2C3O1       4.66422    1.442990    1.260130   3.6288   64.93 -0.2574  0.0414  0.2989   951.5366  0.115908 -453.921351 -453.915018 -453.914074 -453.952183  25.413 -1499.102058 -1508.459472 -1516.756396 -1395.064204
44514    gdb_44515               O=C1NC2C3OC2C3N1       4.65775    1.409030    1.226640   1.8005   64.49 -0.2475  0.0479  0.2954   963.9876  0.114589 -453.922078 -453.915111 -453.914166 -453.955156  26.921 -1499.558257 -1508.517831 -1516.814127 -1396.929788
44515    gdb_44516               O=C1NC2C3OC2C3O1       4.71286    1.441290    1.255750   3.2947   60.87 -0.2644  0.0341  0.2986   935.7313  0.102689 -473.795682 -473.789375 -473.788430 -473.826509  25.053 -1432.514568 -1440.999745 -1448.703045 -1335.211140
44516    gdb_44517               O=C1OC2C3CC2C3O1       4.65398    1.479360    1.297440   5.5082   64.73 -0.2852  0.0346  0.3199   941.7249  0.115135 -457.763924 -457.757887 -457.756942 -457.794391  24.500 -1561.190309 -1570.734093 -1579.030390 -1457.283603
44517    gdb_44518               O=C1OC2C3NC2C3O1       4.72471    1.475730    1.290420   4.4738   61.21 -0.2707  0.0261  0.2967   923.6949  0.103535 -473.793667 -473.787722 -473.786777 -473.824102  23.812 -1431.250138 -1439.962473 -1447.665773 -1333.700726
44518    gdb_44519               O=C1OC2C3OC2C3O1       4.77260    1.473360    1.285330   3.3477   57.20 -0.2749  0.0185  0.2935   908.2940  0.090343 -493.667361 -493.661435 -493.660491 -493.697813  23.446 -1364.262924 -1372.098629 -1379.209561 -1273.461745
44519    gdb_44520              N=C1OC2C3CC3C2=C1       4.45247    1.353070    1.220760   3.9524   78.41 -0.2386 -0.0365  0.2021  1019.4418  0.126387 -400.708753 -400.702159 -400.701215 -400.739679  26.757 -1650.974924 -1661.058366 -1669.948286 -1540.874705
44520    gdb_44521              N=C1OC2C3CN3C2=C1       4.56499    1.378120    1.233490   2.9770   74.16 -0.2434 -0.0410  0.2024   989.9817  0.114553 -416.740728 -416.734246 -416.733302 -416.771555  25.997 -1522.435353 -1531.699896 -1539.996820 -1418.650384
44521    gdb_44522              N=C1OC2C3NC3C2=C1       4.50503    1.364690    1.230980   4.8127   75.14 -0.2403 -0.0414  0.1989   996.9893  0.114588 -416.739644 -416.733147 -416.732202 -416.770537  26.078 -1521.755133 -1531.010263 -1539.306560 -1418.011580
44522    gdb_44523              N=C1OC2C3OC3C2=C1       4.55560    1.374960    1.236460   3.6906   70.80 -0.2510 -0.0512  0.1998   975.1872  0.101841 -436.620792 -436.614389 -436.613444 -436.651660  25.309 -1459.445372 -1467.870935 -1475.574236 -1362.423695
44523    gdb_44524              O=C1CC2C3CC3C2=C1       4.39983    1.269500    1.131690   4.3009   80.35 -0.2335 -0.0403  0.1932  1076.5065  0.137560 -384.672087 -384.665239 -384.664295 -384.703313  27.801 -1776.570850 -1787.384085 -1796.867001 -1660.281510
44524    gdb_44525              O=C1CC2C3CN3C2=C1       4.47033    1.299530    1.152140   3.6568   76.20 -0.2391 -0.0422  0.1969  1042.6799  0.125968 -400.708549 -400.701843 -400.700899 -400.739640  26.925 -1650.846912 -1660.860073 -1669.749993 -1540.850232
44525    gdb_44526              O=C1CC2C3NC3C2=C1       4.47547    1.281400    1.141350   5.1050   76.67 -0.2350 -0.0445  0.1905  1051.8145  0.125961 -400.705431 -400.698699 -400.697755 -400.736578  27.072 -1648.890339 -1658.887185 -1667.777105 -1538.928799
44526    gdb_44527              O=C1CC2C3OC3C2=C1       4.52398    1.290580    1.146370   3.8702   72.37 -0.2431 -0.0540  0.1891  1029.3082  0.113259 -420.587269 -420.580634 -420.579690 -420.618395  26.274 -1587.013559 -1596.182721 -1604.479645 -1483.776406
44527    gdb_44528              O=C1CC2N3CC3C2=C1       4.50185    1.293710    1.153570   2.8645   76.21 -0.2414 -0.0533  0.1881  1041.6123  0.125689 -400.702976 -400.696241 -400.695297 -400.734095  27.046 -1647.349804 -1657.344768 -1666.234688 -1537.370695
44528    gdb_44529              O=C1NC2C3CC3C2=C1       4.49536    1.318470    1.187430   4.5308   76.02 -0.2421 -0.0344  0.2077  1029.4676  0.126816 -400.735937 -400.729321 -400.728377 -400.766841  26.933 -1668.033129 -1678.102766 -1686.992686 -1557.919104
44529    gdb_44530              O=C1NC2C3CN3C2=C1       4.61024    1.344830    1.201330   3.6692   71.94 -0.2450 -0.0384  0.2067   998.9036  0.115111 -416.769893 -416.763413 -416.762469 -416.800679  26.079 -1540.736653 -1550.002451 -1558.299375 -1436.925957
44530    gdb_44531      O=C1N[C-]2C3[NH2+]C3C2=C1       4.68452    1.153610    0.970600   4.3177   79.57 -0.2259 -0.0515  0.1744  1159.4668  0.114775 -416.804417 -416.796958 -416.796014 -416.836256  28.827 -1562.400774 -1571.052240 -1579.349164 -1459.250844
44531    gdb_44532              O=C1OC2C3CC3C2=C1       4.45395    1.356710    1.226850   5.2905   72.15 -0.2652 -0.0492  0.2160   996.2435  0.114277 -420.611634 -420.605201 -420.604257 -420.642474  25.766 -1602.302816 -1611.598734 -1619.895658 -1498.886195
44532    gdb_44533             N=C1CC2C(O1)C1CN21       3.51233    1.501480    1.418690   2.0060   71.61 -0.2487  0.0207  0.2693   958.9265  0.138645 -417.975701 -417.968956 -417.968012 -418.006986  27.207 -1669.540405 -1680.417019 -1689.899935 -1552.671874
44533    gdb_44534               N=C1CC2C3CC3C2O1       3.43626    1.477420    1.392410   3.3484   75.23 -0.2501  0.0307  0.2808   989.6639  0.150457 -401.940253 -401.933373 -401.932429 -401.971707  28.002 -1795.900638 -1807.581718 -1817.657630 -1672.760781
44534    gdb_44535               N=C1CC2C3NC3C2O1       3.47695    1.512020    1.425210   4.6780   72.18 -0.2372  0.0390  0.2762   959.7547  0.138813 -417.977700 -417.970950 -417.970006 -418.009049  27.274 -1670.794796 -1681.668272 -1691.151188 -1553.966425
44535    gdb_44536               N=C1CC2C3OC3C2O1       3.48602    1.542010    1.451800   4.2703   68.37 -0.2502  0.0324  0.2827   933.4975  0.125977 -437.860727 -437.854049 -437.853105 -437.892104  26.505 -1609.664124 -1619.694228 -1628.584148 -1499.590888
44536    gdb_44537               N=C1OC2C3CC3C2O1       3.66485    1.533020    1.454640   4.5476   68.26 -0.2512  0.0588  0.3100   932.4442  0.126697 -437.873667 -437.867130 -437.866185 -437.904771  26.230 -1617.784090 -1627.902673 -1636.791966 -1507.539544
44537    gdb_44538               N=C1OC2C3NC3C2O1       3.64746    1.582980    1.508060   5.7868   65.20 -0.2411  0.0560  0.2971   898.8727  0.114989 -453.907672 -453.901325 -453.900381 -453.938511  25.484 -1490.518363 -1499.866992 -1508.163916 -1386.484901
44538    gdb_44539               N=C1OC2C3OC3C2O1       3.67931    1.609730    1.529060   5.2994   61.47 -0.2518  0.0459  0.2977   875.0257  0.102188 -473.789680 -473.783420 -473.782476 -473.820511  24.680 -1428.748259 -1437.262929 -1444.966857 -1331.447341
44539    gdb_44540             O=C1CC2C(O1)C1CN21       3.58974    1.490360    1.403040   2.7577   66.70 -0.2539  0.0043  0.2582   943.7133  0.126447 -437.878329 -437.871748 -437.870804 -437.909473  26.268 -1620.709537 -1630.800510 -1639.690430 -1510.490092
44540    gdb_44541               O=C1CC2C3CC3C2C1       3.13681    1.448800    1.388940   3.0129   77.33 -0.2356 -0.0138  0.2218  1014.2199  0.161008 -385.892026 -385.884844 -385.883900 -385.923795  29.284 -1914.241932 -1926.622685 -1937.291593 -1784.922368
44541    gdb_44542               O=C1CC2C3CC3C2N1       3.48813    1.423740    1.340130   3.9080   74.45 -0.2387  0.0371  0.2757  1005.3551  0.150775 -401.966585 -401.959637 -401.958693 -401.998026  28.370 -1812.424205 -1824.062614 -1834.138526 -1689.276191
44542    gdb_44543               O=C1CC2C3CC3C2O1       3.50851    1.467480    1.379280   4.4874   70.28 -0.2633  0.0150  0.2783   973.7289  0.138340 -421.843458 -421.836771 -421.835827 -421.874686  27.024 -1747.431842 -1758.345479 -1767.828395 -1630.887733
44543    gdb_44544               O=C1CC2C3CC3N2C1       3.49875    1.422040    1.320740   2.5836   74.31 -0.2163 -0.0224  0.1938  1009.9222  0.149070 -401.926336 -401.919248 -401.918304 -401.958471  28.459 -1787.167595 -1798.718153 -1808.794065 -1664.455072
44544    gdb_44545               O=C1CC2C3CN3C2C1       3.23317    1.470490    1.397530   2.1565   73.66 -0.2363 -0.0232  0.2131   986.7189  0.149334 -401.929021 -401.921985 -401.921041 -401.960631  28.439 -1788.852456 -1800.435645 -1810.511557 -1665.810492
44545    gdb_44546               O=C1CC2C3NC3C2C1       3.15509    1.507850    1.445200   4.3740   74.53 -0.2270  0.0009  0.2279   974.6224  0.149568 -401.933606 -401.926577 -401.925633 -401.965207  28.480 -1791.729585 -1803.317166 -1813.393078 -1668.681973
44546    gdb_44547               O=C1CC2C3NC3C2N1       3.46306    1.474900    1.395840   5.2228   71.34 -0.2311  0.0438  0.2749   967.5439  0.139252 -418.004600 -417.997800 -417.996856 -418.035890  27.590 -1687.674788 -1698.516888 -1707.999804 -1570.809394
44547    gdb_44548               O=C1CC2C3NC3C2O1       3.50722    1.517850    1.432420   5.6873   67.20 -0.2477  0.0239  0.2716   937.2588  0.126720 -437.881707 -437.875152 -437.874208 -437.912854  26.273 -1622.829263 -1632.936550 -1641.826470 -1512.611700
44548    gdb_44549               O=C1CC2C3OC3C2C1       3.17010    1.535350    1.469600   4.3341   70.59 -0.2352 -0.0066  0.2286   949.7730  0.136728 -421.817215 -421.810255 -421.809311 -421.848838  27.726 -1730.964124 -1741.706450 -1751.189366 -1614.667881
44549    gdb_44550               O=C1CC2C3OC3C2N1       3.50142    1.495360    1.409330   4.8301   67.57 -0.2398  0.0367  0.2765   944.6383  0.126430 -437.888047 -437.881324 -437.880380 -437.919349  26.816 -1626.807670 -1636.809536 -1645.699456 -1516.687370
44550    gdb_44551               O=C1CC2C3OC3C2O1       3.54011    1.541080    1.449170   5.3225   63.44 -0.2665  0.0160  0.2825   914.0021  0.113887 -457.764227 -457.757745 -457.756801 -457.795388  25.503 -1561.380444 -1570.644987 -1578.941911 -1457.909230
44551    gdb_44552               O=C1NC2C3CC3C2N1       3.49044    1.489020    1.430760   4.2356   70.43 -0.2326  0.0665  0.2992   955.9176  0.139295 -418.025666 -418.018644 -418.017700 -418.057018  28.258 -1700.893892 -1711.596686 -1721.079602 -1584.067404
44552    gdb_44553               O=C1NC2C3CC3C2O1       3.65952    1.496170    1.420360   5.1053   66.97 -0.2570  0.0602  0.3171   940.4906  0.126947 -437.905449 -437.898687 -437.897743 -437.936878  26.742 -1637.727581 -1647.704975 -1656.594895 -1527.686976
44553    gdb_44554               O=C1NC2C3NC3C2N1       3.46976    1.541250    1.486640   5.6119   67.36 -0.2306  0.0667  0.2973   920.6781  0.128010 -434.061900 -434.055220 -434.054275 -434.092830  27.156 -1575.026882 -1585.055104 -1593.944396 -1464.312959
44554    gdb_44555               O=C1NC2C3NC3C2O1       3.58700    1.561620    1.495890   6.2789   63.80 -0.2490  0.0600  0.3090   900.0868  0.115562 -453.940685 -453.934266 -453.933321 -453.971513  25.752 -1511.234317 -1520.537766 -1528.834062 -1407.193953
44555    gdb_44556               O=C1NC2C3OC3C2N1       3.51543    1.561540    1.499200   4.9947   63.69 -0.2391  0.0593  0.2984   898.8622  0.115145 -453.945126 -453.938509 -453.937565 -453.976065  26.432 -1514.021085 -1523.200286 -1531.497210 -1410.050374
44556    gdb_44557               O=C1NC2C3OC3C2O1       3.63477    1.582620    1.508830   5.8127   60.12 -0.2615  0.0514  0.3129   878.2914  0.102731 -473.823126 -473.816781 -473.815837 -473.853960  24.988 -1449.735925 -1458.197257 -1465.901185 -1352.436890
44557    gdb_44558               O=C1OC2C3CC3C2O1       3.71438    1.532110    1.453790   5.3616   63.26 -0.2886  0.0430  0.3317   913.1665  0.114868 -457.782366 -457.776059 -457.775114 -457.813251  25.019 -1572.762830 -1582.137187 -1590.433483 -1469.118423
44558    gdb_44559               O=C1OC2C3NC3C2O1       3.68716    1.590880    1.516530   6.6196   60.18 -0.2602  0.0506  0.3108   876.6205  0.103183 -473.816998 -473.810877 -473.809933 -473.847665  24.248 -1445.890550 -1454.492443 -1462.196371 -1348.486721
44559    gdb_44560               O=C1OC2C3OC3C2O1       3.72872    1.614560    1.533260   6.1614   56.49 -0.2864  0.0411  0.3276   854.2402  0.090365 -493.698486 -493.692452 -493.691508 -493.729137  23.448 -1383.794142 -1391.562076 -1398.673008 -1293.117836
44560    gdb_44561               N=C1OC2C3CC3CC12       3.09437    1.587670    1.411760   2.8591   74.98 -0.2592  0.0260  0.2852   977.3710  0.150708 -401.948416 -401.941536 -401.940591 -401.979753  27.987 -1801.022994 -1812.704074 -1822.779358 -1677.809719
44561    gdb_44562               N=C1OC2C3CC3NC12       3.14709    1.617990    1.441490   3.6301   71.75 -0.2278  0.0194  0.2472   948.8153  0.139082 -417.983381 -417.976624 -417.975680 -418.014549  27.597 -1674.359674 -1685.228758 -1694.711674 -1557.417725
44562    gdb_44563               N=C1OC2C3CC3OC12       3.21058    1.635630    1.463580   3.2534   68.22 -0.2520  0.0100  0.2619   925.8942  0.126156 -437.861207 -437.854542 -437.853597 -437.892419  26.653 -1609.965328 -1620.003590 -1628.892882 -1499.788553
44563    gdb_44564               N=C1OC2C3CN3CC12       3.22123    1.587910    1.421220   1.7480   71.55 -0.2413  0.0174  0.2587   952.9237  0.138882 -417.981541 -417.974785 -417.973841 -418.012830  27.091 -1673.205058 -1684.074769 -1693.557685 -1556.339037
44564    gdb_44565               N=C1OC2C3NC3CC12       3.10299    1.634060    1.451710   4.1514   71.95 -0.2462  0.0331  0.2794   946.4169  0.139164 -417.988290 -417.981580 -417.980635 -418.019427  27.173 -1677.440116 -1688.338692 -1697.820981 -1560.478714
44565    gdb_44566               N=C1OC2C3OC3CC12       3.12454    1.671840    1.480300   3.7582   68.20 -0.2586  0.0258  0.2844   919.2640  0.126383 -437.872093 -437.865484 -437.864540 -437.903171  26.363 -1616.796391 -1626.869793 -1635.759713 -1506.535530
44566    gdb_44567               O=C1CC2C1CC1CN21       2.88901    1.652210    1.465030   1.6052   74.23 -0.2367 -0.0270  0.2097   956.9283  0.149408 -401.934198 -401.927204 -401.926260 -401.965557  28.388 -1792.101071 -1803.710615 -1813.786527 -1668.901601
44567    gdb_44568               O=C1CC2C3CC3CC12       2.79928    1.620290    1.443120   2.8594   77.61 -0.2364 -0.0188  0.2176   987.7291  0.161111 -385.898752 -385.891582 -385.890638 -385.930289  29.306 -1918.462558 -1930.850841 -1941.519749 -1788.997411
44568    gdb_44569               O=C1CC2C3CC3CN12       2.99968    1.657640    1.433190   3.7990   74.93 -0.2420  0.0196  0.2616   961.6906  0.150651 -401.966347 -401.959455 -401.958511 -401.997600  27.936 -1812.274857 -1823.948407 -1834.024319 -1689.008872
44569    gdb_44570               O=C1CC2C3CC3OC12       2.88689    1.667190    1.494690   3.4970   70.44 -0.2284 -0.0323  0.1961   937.6123  0.136821 -421.811818 -421.804879 -421.803934 -421.843187  27.930 -1727.577458 -1738.332962 -1747.815250 -1611.121827
44570    gdb_44571               O=C1CC2C3CN3CC12       2.91511    1.618060    1.442180   2.3681   74.46 -0.2317 -0.0268  0.2049   965.3943  0.149540 -401.933877 -401.926871 -401.925927 -401.965305  28.301 -1791.899640 -1803.501654 -1813.577566 -1668.743469
44571    gdb_44572               O=C1CC2C3NC3CN12       3.04224    1.706570    1.464550   5.0476   71.87 -0.2365  0.0259  0.2624   931.2863  0.139290 -418.008588 -418.001880 -418.000936 -418.039684  27.036 -1690.177294 -1701.077125 -1710.560041 -1573.190163
44572    gdb_44573               O=C1CC2C3OC3CC12       2.87297    1.709910    1.500350   4.0125   71.02 -0.2374 -0.0143  0.2231   930.1519  0.137072 -421.828487 -421.821600 -421.820655 -421.859817  27.590 -1738.037405 -1748.825540 -1758.307828 -1621.557302
44573    gdb_44574               O=C1CC2C3OC3CN12       3.06190    1.743770    1.489380   4.3272   68.11 -0.2455  0.0163  0.2618   905.7744  0.126497 -437.891898 -437.885288 -437.884344 -437.922955  26.216 -1629.224207 -1639.296981 -1648.186901 -1518.950168
44574    gdb_44575               O=C1CN2C3CC3CC12       3.02345    1.594260    1.398560   2.1315   74.40 -0.2253 -0.0259  0.1993   977.7835  0.149347 -401.930668 -401.923566 -401.922622 -401.962481  28.415 -1789.885964 -1801.427737 -1811.503649 -1666.971383
44575    gdb_44576               O=C1NC2C3CC3CC12       3.02348    1.576270    1.410980   3.7265   74.01 -0.2435  0.0286  0.2721   976.8316  0.150751 -401.970038 -401.963010 -401.962066 -402.001547  28.411 -1814.590993 -1826.179202 -1836.255114 -1691.485650
44576    gdb_44577               O=C1NC2C3CC3OC12       3.14537    1.617080    1.456100   4.5239   67.21 -0.2350  0.0164  0.2514   927.8239  0.126268 -437.883466 -437.876657 -437.875713 -437.914841  27.080 -1623.933051 -1633.880951 -1642.770871 -1513.858560
44577    gdb_44578               O=C1NC2C3CN3CC12       3.13960    1.578680    1.420070   2.9762   70.54 -0.2332  0.0201  0.2533   952.2344  0.138947 -418.003453 -417.996546 -417.995602 -418.034928  27.519 -1686.955035 -1697.729992 -1707.212908 -1570.205731
44578    gdb_44579               O=C1NC2C3NC3CC12       3.01905    1.637070    1.463790   4.9675   70.91 -0.2381  0.0317  0.2698   941.1198  0.139375 -418.011901 -418.005085 -418.004141 -418.043124  27.498 -1692.256231 -1703.088291 -1712.571207 -1575.348794
44579    gdb_44580               O=C1NC2C3OC3CC12       3.04891    1.671600    1.487460   4.4385   67.22 -0.2462  0.0252  0.2714   915.4403  0.126610 -437.896201 -437.889496 -437.888552 -437.927349  26.679 -1631.924378 -1641.937539 -1650.827459 -1521.707442
44580    gdb_44581               O=C1OC2C3CC3CC12       3.11979    1.587580    1.414230   4.2903   69.89 -0.2669  0.0090  0.2759   957.8040  0.138700 -421.852823 -421.846100 -421.845156 -421.884077  26.954 -1753.308464 -1764.199510 -1773.682426 -1636.780670
44581    gdb_44582               O=C1OC2C3CC3NC12       3.15888    1.621900    1.450640   5.0393   66.57 -0.2337  0.0031  0.2368   927.7429  0.127099 -437.887773 -437.881178 -437.880234 -437.918841  26.564 -1626.635732 -1636.717920 -1645.607840 -1516.368596
44582    gdb_44583               O=C1OC2C3CC3OC12       3.21575    1.639830    1.474400   4.2365   63.03 -0.2540 -0.0077  0.2463   904.8822  0.114174 -457.764505 -457.758004 -457.757060 -457.795609  25.623 -1561.554891 -1570.807512 -1579.104436 -1458.047909
44583    gdb_44584               O=C1OC2C3CN3CC12       3.24942    1.586720    1.423080   2.9248   66.54 -0.2462 -0.0003  0.2458   933.6460  0.126877 -437.885486 -437.878891 -437.877947 -437.916682  26.055 -1625.200619 -1635.282806 -1644.172726 -1515.013804
44584    gdb_44585               O=C1OC2C3NC3CC12       3.11351    1.645170    1.468000   5.5291   66.92 -0.2586  0.0175  0.2761   922.8950  0.127208 -437.893290 -437.886756 -437.885812 -437.924331  26.104 -1630.097700 -1640.218165 -1649.108085 -1519.813620
44585    gdb_44586               O=C1OC2C3OC3CC12       3.14494    1.679120    1.491680   5.3590   63.20 -0.2723  0.0090  0.2813   897.5992  0.114446 -457.776464 -457.770032 -457.769088 -457.807445  25.284 -1569.059272 -1578.355190 -1586.652114 -1465.475106
44586    gdb_44587              N=C1OC2C3CC=C1C23       3.48425    1.770980    1.416300   3.2611   75.74 -0.2396 -0.0383  0.2013   911.9079  0.126777 -400.698199 -400.691879 -400.690935 -400.728701  26.094 -1644.352194 -1654.607574 -1663.497494 -1533.985911
44587    gdb_44588              N=C1OC2C3NC=C1C23       3.50397    1.837790    1.474820   4.7845   72.30 -0.1983 -0.0270  0.1712   870.5301  0.114811 -416.744409 -416.737937 -416.736993 -416.775074  26.178 -1524.745214 -1534.016032 -1542.312956 -1420.858589
44588    gdb_44589              O=C1CC2C3CC=C1C23       3.29078    1.718340    1.376730   3.3600   78.32 -0.2360 -0.0330  0.2030   942.7507  0.138268 -384.668505 -384.661949 -384.661005 -384.699305  26.929 -1774.323113 -1785.319581 -1794.802497 -1657.766454
44589    gdb_44590              O=C1CC2C3CN=C1N23       3.47956    1.772050    1.415000   4.2504   69.94 -0.2506 -0.0508  0.1998   894.0400  0.114944 -416.766256 -416.759935 -416.758991 -416.796897  25.208 -1538.454403 -1547.819974 -1556.116898 -1434.552717
44590    gdb_44591              O=C1CC2C3N2CC=C13       3.42644    1.723970    1.408730   1.9336   74.48 -0.2477 -0.0444  0.2033   912.1648  0.126150 -400.699331 -400.692860 -400.691916 -400.730098  26.252 -1645.062534 -1655.223160 -1664.113080 -1534.862541
44591    gdb_44592              O=C1CC2C3NC=C1C23       3.31745    1.781250    1.430730   4.7535   75.17 -0.1998 -0.0215  0.1783   901.5373  0.126493 -400.715442 -400.708815 -400.707870 -400.746291  26.896 -1655.172332 -1665.235066 -1674.124359 -1545.023794
44592    gdb_44593              O=C1CN2C3CC=C1C23       3.35224    1.765000    1.420000   3.0965   74.54 -0.2301 -0.0458  0.1842   908.1675  0.126186 -400.697723 -400.691264 -400.690320 -400.728425  26.231 -1644.053500 -1654.221656 -1663.111576 -1533.812719
44593    gdb_44594              O=C1NC2C3CC=C1C23       3.35441    1.789940    1.401070   3.9963   74.49 -0.2223 -0.0360  0.1863   910.9831  0.126904 -400.723015 -400.716500 -400.715556 -400.753648  26.661 -1659.924457 -1670.057473 -1678.947393 -1549.640378
44594    gdb_44595              O=C1NC2C3NC=C1C23       3.49753    1.812750    1.468460   4.9828   70.64 -0.1872 -0.0241  0.1632   868.2655  0.115492 -416.770337 -416.763860 -416.762916 -416.800933  26.336 -1541.015267 -1550.282947 -1558.579871 -1437.085344
44595    gdb_44596              O=C1OC2C3CC=C1C23       3.46083    1.798490    1.431640   4.4559   70.21 -0.2453 -0.0500  0.1954   886.9747  0.114683 -420.600250 -420.594085 -420.593141 -420.630686  25.075 -1595.159253 -1604.623344 -1612.920268 -1491.489119
44596    gdb_44597              O=C1OC2C3NC=C1C23       3.48721    1.873830    1.498990   5.5092   66.18 -0.2018 -0.0392  0.1626   842.6568  0.103056 -436.647829 -436.641541 -436.640596 -436.678385  25.068 -1476.411333 -1484.909060 -1492.612360 -1379.193873
44597    gdb_44598               N=C1OC2C3CCC1C23       2.85224    1.907720    1.519380   2.8992   74.71 -0.2470  0.0251  0.2721   917.7426  0.151660 -401.966083 -401.959558 -401.958613 -401.996903  27.125 -1812.109195 -1824.013041 -1834.088325 -1688.571498
44598    gdb_44599               N=C1OC2C3COC1C23       3.00123    1.940610    1.543680   3.7448   68.13 -0.2538  0.0111  0.2649   874.4227  0.127415 -437.880349 -437.874005 -437.873061 -437.911101  25.651 -1621.977106 -1632.216797 -1641.106717 -1511.511676
44599    gdb_44600               N=C1OC2C3OCC1C23       2.99530    1.945850    1.548480   2.8994   67.89 -0.2410  0.0176  0.2586   872.0171  0.127379 -437.879217 -437.872934 -437.871990 -437.909900  25.573 -1621.266765 -1631.544735 -1640.434655 -1510.758038
44600    gdb_44601               O=C1CC2C3C1CCN23       2.85685    1.836140    1.471440   1.3116   73.71 -0.2390 -0.0194  0.2196   929.1987  0.150722 -401.961418 -401.954707 -401.953763 -401.992640  27.380 -1809.181866 -1820.968995 -1831.044907 -1685.896427
44601    gdb_44602               O=C1CC2C3CCC1C23       2.74664    1.828020    1.448950   2.8756   76.88 -0.2336 -0.0124  0.2212   957.0577  0.162556 -385.924303 -385.917466 -385.916522 -385.955567  28.272 -1934.496040 -1947.093284 -1957.762192 -1804.859584
44602    gdb_44603               O=C1CC2C3CCC1N23       2.79758    1.876560    1.473990   2.5312   73.30 -0.2338 -0.0231  0.2107   929.1358  0.150764 -401.965241 -401.958516 -401.957572 -401.996434  27.431 -1811.580832 -1823.359176 -1833.435088 -1688.277196
44603    gdb_44604               O=C1CC2C3CCN1C23       2.71372    2.052040    1.521280   3.5936   73.76 -0.2442  0.0008  0.2450   905.5490  0.151468 -401.971315 -401.964761 -401.963817 -402.002164  27.083 -1815.392322 -1827.277970 -1837.353882 -1691.872823
44604    gdb_44605               O=C1CC2C3COC1C23       2.98883    1.807050    1.471310   3.9377   70.54 -0.2273 -0.0171  0.2101   915.1843  0.138410 -421.840373 -421.833662 -421.832718 -421.871633  26.818 -1745.495977 -1756.394553 -1765.877469 -1628.971948
44605    gdb_44606               O=C1CC2C3OCC1C23       2.91515    1.844480    1.485710   2.6916   70.07 -0.2348 -0.0179  0.2169   908.4432  0.138382 -421.841682 -421.835079 -421.834135 -421.872788  26.730 -1746.317386 -1757.283734 -1766.766650 -1629.696721
44606    gdb_44607               O=C1CN2C3CCC1C23       2.82202    1.852870    1.481160   2.5904   73.52 -0.2308 -0.0202  0.2106   927.9167  0.150679 -401.959861 -401.953150 -401.952206 -401.991043  27.429 -1808.204834 -1819.991963 -1830.067875 -1684.894295
44607    gdb_44608               O=C1CN2C3COC1C23       3.07056    1.841200    1.507810   3.0086   67.33 -0.2338 -0.0266  0.2072   884.8318  0.126497 -437.874002 -437.867466 -437.866522 -437.905013  25.971 -1617.994306 -1628.113516 -1637.003436 -1507.691401
44608    gdb_44609               O=C1NC2C3CCC1C23       2.80884    1.908350    1.506070   3.6366   73.58 -0.2326  0.0283  0.2609   916.9201  0.151848 -401.991748 -401.985093 -401.984149 -402.022608  27.647 -1828.214214 -1840.036483 -1850.112395 -1704.701617
44609    gdb_44610               O=C1NC2C3CCN1C23       2.83380    2.074040    1.573230   4.2466   69.75 -0.2326  0.0307  0.2633   871.3474  0.140301 -418.031005 -418.024561 -418.023617 -418.061631  26.633 -1704.244163 -1715.309657 -1724.792573 -1586.962103
44610    gdb_44611               O=C1NC2C3COC1C23       2.95089    1.939880    1.529260   4.7526   66.89 -0.2309  0.0151  0.2460   874.1558  0.127644 -437.905030 -437.898546 -437.897602 -437.935826  26.210 -1637.464655 -1647.616496 -1656.506416 -1527.026836
44611    gdb_44612               O=C1NC2C3OCC1C23       2.94077    1.957840    1.545260   3.4960   66.75 -0.2318  0.0205  0.2523   868.2169  0.127752 -437.906362 -437.900017 -437.899073 -437.936986  25.960 -1638.300497 -1648.539562 -1657.429482 -1527.754747
44612    gdb_44613               O=C1OC2C3CCC1C23       2.85547    1.926380    1.531930   4.1980   69.55 -0.2637  0.0088  0.2725   895.6702  0.139514 -421.868325 -421.861952 -421.861008 -421.899036  26.167 -1763.036109 -1774.146783 -1783.629699 -1646.167578
44613    gdb_44614               O=C1OC2C3CCN1C23       2.88853    2.082190    1.592170   4.6290   65.94 -0.2606  0.0171  0.2777   852.9755  0.127949 -437.907414 -437.901255 -437.900311 -437.937910  25.136 -1638.960637 -1649.316418 -1658.206338 -1528.334565
44614    gdb_44615               O=C1OC2C3CNC1C23       2.93363    1.942530    1.540260   5.2079   66.08 -0.2395  0.0035  0.2430   873.7397  0.128065 -437.901256 -437.894959 -437.894014 -437.931939  25.623 -1635.096436 -1645.365621 -1654.254914 -1524.587709
44615    gdb_44616               O=C1OC2C3COC1C23       3.00226    1.959620    1.558250   4.7156   62.89 -0.2523 -0.0055  0.2468   852.3599  0.115269 -457.780990 -457.774790 -457.773845 -457.811649  24.725 -1571.899377 -1581.340878 -1589.637174 -1468.113154
44616    gdb_44617               O=C1OC2C3OCC1C23       2.99915    1.965820    1.562360   4.3083   62.79 -0.2511  0.0010  0.2521   849.9652  0.115215 -457.780604 -457.774476 -457.773532 -457.811181  24.610 -1571.657159 -1581.143840 -1589.440764 -1467.819480
44617    gdb_44618               N=C1OC2C3CCC2C13       4.17425    1.399340    1.356680   3.2584   76.72 -0.2485  0.0313  0.2797   997.7436  0.151808 -401.956840 -401.950467 -401.949522 -401.987382  26.757 -1806.309129 -1818.308356 -1828.383641 -1682.596985
44618    gdb_44619               N=C1OC2C3COC2C13       4.37762    1.422370    1.366720   2.4741   69.77 -0.2409  0.0217  0.2626   950.8107  0.127494 -437.871386 -437.865268 -437.864324 -437.901739  25.361 -1616.352742 -1626.734251 -1635.624171 -1505.636937
44619    gdb_44620               O=C1CC2C3CCC2C13       3.84768    1.393890    1.322830   3.2927   79.04 -0.2308 -0.0026  0.2282  1023.3781  0.162946 -385.916608 -385.910008 -385.909064 -385.947411  27.663 -1929.667359 -1942.413321 -1953.082229 -1799.741620
44620    gdb_44621               O=C1CC2C3CCN2C13       3.93086    1.433260    1.361120   3.5908   75.39 -0.2339 -0.0126  0.2214   989.7083  0.151017 -401.944027 -401.937546 -401.936602 -401.974722  26.999 -1798.268857 -1810.200313 -1820.276225 -1674.652721
44621    gdb_44622               O=C1CC2C3COC2C13       4.02967    1.414470    1.330680   2.6823   71.97 -0.2363 -0.0117  0.2247   977.1227  0.138693 -421.832398 -421.826048 -421.825103 -421.863025  26.257 -1740.491593 -1751.616700 -1761.098988 -1623.570351
44622    gdb_44623               O=C1CN2C3CCC2C13       4.01012    1.417960    1.350460   2.5247   75.36 -0.2184 -0.0096  0.2088   992.6587  0.151151 -401.946192 -401.939716 -401.938772 -401.976869  26.972 -1799.627414 -1811.562007 -1821.637919 -1675.999983
44623    gdb_44624               O=C1NC2C3CCC2C13       4.09342    1.388100    1.336590   3.9372   75.12 -0.2350  0.0223  0.2573  1000.2187  0.151774 -401.974795 -401.968303 -401.967359 -402.005394  27.236 -1817.576053 -1829.500607 -1839.576519 -1693.899677
44624    gdb_44625               O=C1NC2C3COC2C13       4.30309    1.406980    1.344650   3.4360   68.17 -0.2407  0.0144  0.2551   954.0870  0.127408 -437.890672 -437.884394 -437.883450 -437.921121  25.938 -1628.454881 -1638.735988 -1647.625908 -1517.799316
44625    gdb_44626               O=C1OC2C3CCC2C13       4.20836    1.396720    1.357900   4.6620   71.11 -0.2617  0.0131  0.2748   977.4802  0.139679 -421.858407 -421.852184 -421.851239 -421.888884  25.774 -1756.812474 -1768.017275 -1777.499564 -1639.797106
44626    gdb_44627               O=C1OC2C3COC2C13       4.41486    1.419740    1.368100   3.6667   64.29 -0.2561  0.0032  0.2593   930.5905  0.115364 -457.772870 -457.766904 -457.765960 -457.803155  24.375 -1566.804004 -1576.392342 -1584.689266 -1462.783092
44627    gdb_44628               N=C1OC2C3CCC3C12       2.98097    1.661300    1.508080   2.6161   75.28 -0.2592  0.0227  0.2819   949.9357  0.149888 -401.910859 -401.903966 -401.903022 -401.942247  27.950 -1777.455638 -1789.128560 -1799.204472 -1654.274366
44628    gdb_44629               N=C1OC2C3CCN3C12       3.05088    1.717010    1.544250   2.2826   72.16 -0.2261  0.0071  0.2331   916.4017  0.138235 -417.944450 -417.937704 -417.936760 -417.975683  27.016 -1649.930121 -1660.806107 -1670.289023 -1533.028960
44629    gdb_44630               N=C1OC2C3COC3C12       3.13914    1.700220    1.542800   3.7377   68.55 -0.2552  0.0199  0.2752   901.7690  0.125945 -437.830365 -437.823762 -437.822818 -437.861451  26.253 -1590.611696 -1600.688863 -1609.578783 -1480.355854
44630    gdb_44631               N=C1OC2C3OCC3C12       3.08363    1.704050    1.546640   2.8475   68.29 -0.2547  0.0165  0.2712   901.3069  0.126011 -437.827869 -437.821236 -437.820292 -437.859187  26.151 -1589.045433 -1599.103775 -1607.993695 -1478.935174
44631    gdb_44632               O=C1CC2C1C1CCN21       2.94973    1.636860    1.459760   1.4046   74.46 -0.2185 -0.0282  0.1903   959.7057  0.148790 -401.895916 -401.888826 -401.887881 -401.927761  28.355 -1768.078771 -1779.628074 -1789.703359 -1645.184271
44632    gdb_44633               O=C1CC2C3CCC3C12       2.84482    1.612870    1.432650   2.8605   77.78 -0.2358 -0.0208  0.2150   990.2898  0.160458 -385.860319 -385.853090 -385.852146 -385.892304  29.251 -1894.345505 -1906.696764 -1917.365672 -1765.161482
44633    gdb_44634               O=C1CC2C3CCC3N12       2.77976    1.816870    1.514760   3.6544   74.53 -0.2364 -0.0003  0.2361   933.2545  0.149684 -401.919281 -401.912344 -401.911400 -401.950655  27.981 -1782.740519 -1794.385831 -1804.461743 -1659.550462
44634    gdb_44635               O=C1CC2C3CCN3C12       2.85232    1.704110    1.483350   2.8107   74.58 -0.2128 -0.0335  0.1793   950.2184  0.148824 -401.894206 -401.887093 -401.886148 -401.926130  28.340 -1767.005731 -1778.540601 -1788.615886 -1644.160804
44635    gdb_44636               O=C1CC2C3COC3C12       3.05693    1.626190    1.464650   4.1969   71.06 -0.2380 -0.0202  0.2178   942.4099  0.136562 -421.782094 -421.775160 -421.774216 -421.813678  27.535 -1708.925380 -1719.684022 -1729.166938 -1592.604664
44636    gdb_44637               O=C1CC2C3OCC3C12       2.95299    1.656920    1.489720   2.8457   70.80 -0.2418 -0.0262  0.2156   933.8820  0.136647 -421.784734 -421.777768 -421.776824 -421.816541  27.486 -1710.582004 -1721.320565 -1730.803481 -1594.401223
44637    gdb_44638               O=C1CC2C3OCC3N12       2.89088    1.882020    1.586150   3.1808   67.73 -0.2443 -0.0068  0.2375   875.4299  0.125823 -437.841071 -437.834430 -437.833486 -437.872207  26.189 -1597.329807 -1607.383129 -1616.273049 -1487.105341
44638    gdb_44639               O=C1CN2C3CCC3C12       2.87219    1.665180    1.467870   2.1889   74.36 -0.2256 -0.0301  0.1954   958.8424  0.148648 -401.894594 -401.887432 -401.886488 -401.926851  28.390 -1767.249204 -1778.753327 -1788.829239 -1644.613238
44639    gdb_44640               O=C1CN2C3COC3C12       3.12584    1.656910    1.488200   3.0742   67.84 -0.2346 -0.0312  0.2034   915.7111  0.124859 -437.814532 -437.807758 -437.806814 -437.845947  26.592 -1580.676346 -1590.646209 -1599.536129 -1470.626955
44640    gdb_44641               O=C1NC2C3CCC3C12       2.91347    1.667910    1.486670   3.6252   74.29 -0.2434  0.0271  0.2705   951.0414  0.150029 -401.933699 -401.926694 -401.925750 -401.965146  28.339 -1791.787944 -1803.390585 -1813.466497 -1668.643695
44641    gdb_44642               O=C1NC2C3CCN3C12       2.97210    1.729460    1.523510   3.6600   71.13 -0.2199  0.0127  0.2327   917.1048  0.138377 -417.967487 -417.960626 -417.959682 -417.998790  27.403 -1664.386046 -1675.189869 -1684.672785 -1547.528810
44642    gdb_44643               O=C1NC2C3COC3C12       3.07388    1.699880    1.516510   4.9040   67.67 -0.2469  0.0243  0.2713   904.6021  0.126027 -437.853808 -437.847069 -437.846125 -437.884996  26.691 -1605.322389 -1615.314215 -1624.204135 -1495.130554
44643    gdb_44644               O=C1NC2C3OCC3C12       2.99723    1.735040    1.549240   3.3667   67.15 -0.2471  0.0179  0.2650   893.9422  0.126387 -437.854809 -437.848123 -437.847179 -437.886033  26.445 -1605.950526 -1615.975610 -1624.865530 -1495.781281
44644    gdb_44645               O=C1OC2C3CCC3C12       2.99750    1.674180    1.518040   4.0217   70.12 -0.2694  0.0052  0.2746   927.7259  0.137906 -421.815456 -421.808722 -421.807777 -421.846747  26.921 -1729.860335 -1740.744479 -1750.226767 -1613.355759
44645    gdb_44646               O=C1OC2C3CCN3C12       3.06077    1.733840    1.556270   3.0778   67.01 -0.2335 -0.0105  0.2230   894.0577  0.126236 -437.848132 -437.841539 -437.840595 -437.879275  26.003 -1601.760648 -1611.844090 -1620.734010 -1491.540575
44646    gdb_44647               O=C1OC2C3COC3C12       3.14953    1.720880    1.557770   4.9539   63.40 -0.2633  0.0021  0.2654   878.1157  0.113981 -457.735233 -457.728800 -457.727856 -457.766214  25.214 -1543.186448 -1552.481739 -1560.778663 -1439.602282
44647    gdb_44648               O=C1OC2C3OCC3C12       3.12176    1.704680    1.551080   4.5257   63.22 -0.2630 -0.0014  0.2616   881.5774  0.113993 -457.731737 -457.725251 -457.724307 -457.762990  25.132 -1540.992677 -1550.254709 -1558.551633 -1437.579193
44648    gdb_44649             N=C1C=CC2CC(=O)N12       2.56222    1.990370    1.225550   5.6757   74.43 -0.2516 -0.0479  0.2036   969.0829  0.114656 -416.835905 -416.829021 -416.828076 -416.867427  26.654 -1582.159777 -1591.172061 -1599.468358 -1478.810927
44649    gdb_44650             N=C1CC2C=CC(=O)N12       2.57195    2.032390    1.237640   4.7808   72.92 -0.2602 -0.0547  0.2055   958.1137  0.114730 -416.837791 -416.830920 -416.829976 -416.869278  26.586 -1583.343259 -1592.363701 -1600.660625 -1479.972446
44650    gdb_44651             N=C1OC2C=CC(=O)C12       2.65246    1.834090    1.231730   4.3920   68.89 -0.2578 -0.0736  0.1842   961.3834  0.102386 -436.708987 -436.702222 -436.701278 -436.740473  25.933 -1514.788528 -1522.986933 -1530.690861 -1418.154652
44651    gdb_44652             O=C1CC2C=CC(=O)C12       2.49731    1.848080    1.204820   5.1762   72.31 -0.2442 -0.0620  0.1822   989.5626  0.113014 -420.665797 -420.658708 -420.657763 -420.697823  27.138 -1636.290586 -1645.174858 -1653.471155 -1533.618191
44652    gdb_44653             O=C1CC2C=CC(=O)N12       2.59840    1.984650    1.222300   6.0900   68.78 -0.2612 -0.0598  0.2014   951.4544  0.102345 -436.736203 -436.729435 -436.728491 -436.767678  25.788 -1531.866813 -1540.063336 -1547.767264 -1435.226035
44653    gdb_44654             O=C1NC2C=CC(=O)C12       2.59823    1.834590    1.230380   5.7609   68.09 -0.2526 -0.0685  0.1841   960.8464  0.102476 -436.732117 -436.725210 -436.724266 -436.763709  26.383 -1529.302811 -1537.412110 -1545.116038 -1432.735451
44654    gdb_44655             O=C1OC2C=CC(=O)C12       2.68156    1.824830    1.230550   4.9156   63.87 -0.2670 -0.0823  0.1848   944.0426  0.090391 -456.613010 -456.606412 -456.605468 -456.644392  24.902 -1466.833035 -1474.247682 -1481.358614 -1376.871463
44655    gdb_44656               N=C1OC2C=CC1C=C2       2.78015    1.840980    1.837250   3.0670   73.18 -0.2461 -0.0226  0.2235   856.7733  0.127371 -400.759163 -400.752874 -400.751929 -400.789474  26.680 -1682.607653 -1692.882485 -1701.771778 -1572.121516
44656    gdb_44657               O=C1CC2C=CC1C=C2       2.68064    1.784280    1.756420   2.8221   75.87 -0.2255 -0.0113  0.2142   888.7733  0.138786 -384.722647 -384.716142 -384.715197 -384.753239  27.487 -1808.297705 -1819.326176 -1828.808465 -1691.610524
44657    gdb_44658               O=C1NC2C=CC1C=C2       2.78640    1.802650    1.790560   3.6404   71.42 -0.2283 -0.0159  0.2124   862.5207  0.127260 -400.779526 -400.773029 -400.772085 -400.809988  27.368 -1695.385618 -1705.529929 -1714.419849 -1584.994235
44658    gdb_44659               O=C1OC2C=CC1C=C2       2.79415    1.844400    1.844350   4.2724   68.01 -0.2503 -0.0296  0.2207   838.0581  0.115171 -420.660361 -420.654222 -420.653277 -420.690590  25.739 -1632.879447 -1642.359853 -1650.656149 -1529.079418
44659    gdb_44660              N=C1OC2C=CC3C2C13       3.09078    1.843210    1.615290   3.1063   73.18 -0.2379 -0.0110  0.2269   872.8523  0.127761 -400.755475 -400.749329 -400.748384 -400.785859  25.716 -1680.293399 -1690.657966 -1699.547258 -1569.853070
44660    gdb_44661              N=C1OC2C=CC3C2N13       3.02424    1.965630    1.757680   4.0854   69.11 -0.2410 -0.0289  0.2121   824.3510  0.115807 -416.792611 -416.786608 -416.785664 -416.822874  24.826 -1554.992402 -1564.557522 -1572.854446 -1450.853519
44661    gdb_44662              O=C1CC2C=CC3C1N23       3.00323    1.810460    1.599480   2.2350   72.08 -0.2289 -0.0280  0.2009   879.1851  0.126802 -400.752954 -400.746641 -400.745696 -400.783575  25.939 -1678.711449 -1688.971221 -1697.860514 -1568.419840
44662    gdb_44663              O=C1CC2C=CC3C2C13       2.92005    1.785840    1.568920   3.0670   75.54 -0.2345 -0.0162  0.2184   905.0020  0.138698 -384.713381 -384.706969 -384.706025 -384.744063  26.772 -1802.483207 -1813.570036 -1823.052952 -1685.852502
44663    gdb_44664              O=C1CC2C=CC3C2N13       2.83969    1.938700    1.737930   3.9528   71.51 -0.2421 -0.0222  0.2199   848.4700  0.127080 -400.759649 -400.753430 -400.752485 -400.790107  25.754 -1682.912622 -1693.231380 -1702.120673 -1572.518729
44664    gdb_44665              O=C1CC2N=CN3C2C13       3.07354    1.863140    1.620500   2.5666   67.85 -0.2504 -0.0415  0.2089   849.2007  0.115315 -416.808425 -416.802262 -416.801318 -416.838969  24.891 -1564.915830 -1574.380548 -1582.677472 -1460.953276
44665    gdb_44666              O=C1CN2C=NC3C2C13       3.19139    1.815020    1.595140   2.6537   67.99 -0.2361 -0.0361  0.2000   854.6958  0.115610 -416.804142 -416.798022 -416.797077 -416.834636  24.796 -1562.228209 -1571.719910 -1580.016206 -1458.234280
44666    gdb_44667              O=C1NC2C=CC3C2C13       3.05770    1.811840    1.598280   3.7028   71.85 -0.2332 -0.0052  0.2280   875.7952  0.128264 -400.779051 -400.772905 -400.771960 -400.809384  25.824 -1695.087552 -1705.452118 -1714.341410 -1584.615220
44667    gdb_44668              O=C1NC2C=CC3C2N13       3.00503    1.937650    1.736120   4.6999   67.90 -0.2475 -0.0233  0.2242   826.8573  0.116380 -416.819632 -416.813628 -416.812684 -416.849858  24.875 -1571.948323 -1581.512815 -1589.809739 -1467.786222
44668    gdb_44669              O=C1OC2C=CC3C2C13       3.14029    1.835670    1.604170   4.4698   67.95 -0.2530 -0.0183  0.2347   856.6604  0.115620 -420.657308 -420.651315 -420.650370 -420.687604  24.745 -1630.963662 -1640.535684 -1648.831981 -1527.205676
44669    gdb_44670              O=C1OC2C=CC3C2N13       3.07740    1.957040    1.742750   5.0325   64.07 -0.2592 -0.0363  0.2230   809.3307  0.103658 -436.696413 -436.690550 -436.689605 -436.726616  23.857 -1506.898230 -1515.662648 -1523.365949 -1409.459260
44670    gdb_44671               N=C1OC2C=CCC2=C1       4.32054    1.355290    1.101610   3.9617   79.31 -0.2417 -0.0279  0.2138  1067.2890  0.126991 -400.773440 -400.766739 -400.765794 -400.804512  26.846 -1691.566599 -1701.582897 -1710.472190 -1581.557996
44671    gdb_44672               O=C1CC2C=CCC2=C1       4.23028    1.272970    1.026860   4.0553   80.89 -0.2324 -0.0385  0.1939  1125.3440  0.138062 -384.735272 -384.728293 -384.727349 -384.766717  27.865 -1816.220006 -1826.951038 -1836.433954 -1700.068091
44672    gdb_44673               O=C1NC2C=CCC2=C1       4.37760    1.312690    1.066410   4.5784   76.63 -0.2404 -0.0267  0.2136  1081.9245  0.127324 -400.798227 -400.791466 -400.790522 -400.829306  27.135 -1707.120664 -1717.099312 -1725.989232 -1597.116454
44673    gdb_44674               O=C1OC2C=CCC2=C1       4.34491    1.354390    1.103050   5.3657   72.85 -0.2628 -0.0416  0.2211  1045.5088  0.114858 -420.675786 -420.669241 -420.668297 -420.706776  25.861 -1642.558773 -1651.784411 -1660.081335 -1539.236279
44674    gdb_44675                N=C1NC2C=CCOC12       3.23853    1.532470    1.163060   4.1544   76.01 -0.2306 -0.0004  0.2302  1047.2175  0.137623 -417.990394 -417.982766 -417.981822 -418.022777  29.203 -1678.760395 -1689.082918 -1698.565834 -1562.580869
44675    gdb_44676                N=C1OC2C=CCCC12       3.28776    1.448850    1.113160   2.9755   78.24 -0.2573 -0.0012  0.2561  1092.1454  0.150480 -401.965415 -401.958092 -401.957148 -401.997398  28.814 -1811.690019 -1823.093113 -1833.169025 -1688.882115
44676    gdb_44677                N=C1OC2C=CCNC12       3.40958    1.480050    1.132710   3.2875   75.50 -0.2285 -0.0030  0.2255  1061.2210  0.138668 -417.998448 -417.991176 -417.990231 -418.030310  28.393 -1683.814352 -1694.360269 -1703.842557 -1567.307894
44677    gdb_44678                N=C1OC2C=CCOC12       3.36927    1.530230    1.164370   3.7486   71.89 -0.2600 -0.0124  0.2476  1028.7938  0.125921 -437.875289 -437.868155 -437.867211 -437.907150  27.408 -1618.801910 -1628.545870 -1637.435790 -1509.032388
44678    gdb_44679                O=C1CC2C=CCCC12       3.28736    1.374350    1.059340   2.7659   80.98 -0.2349 -0.0161  0.2188  1136.2543  0.161059 -385.916600 -385.909014 -385.908070 -385.948792  30.051 -1929.662339 -1941.789577 -1952.458485 -1800.608210
44679    gdb_44680                O=C1CC2C=CCCN12       2.76247    1.666510    1.241550   3.5396   78.05 -0.2372  0.0084  0.2456  1031.5055  0.150501 -401.986754 -401.979415 -401.978471 -402.018690  28.741 -1825.080434 -1836.473487 -1846.549399 -1702.243037
44680    gdb_44681                O=C1CC2C=CCOC12       2.51996    1.791120    1.405400   2.7356   73.13 -0.2293 -0.0256  0.2036   966.8260  0.137002 -421.832047 -421.824744 -421.823800 -421.863946  28.463 -1740.271337 -1750.798428 -1760.281344 -1624.148287
44681    gdb_44682                O=C1CC2N=COCC12       2.69801    1.726670    1.339560   2.4931   69.25 -0.2451 -0.0295  0.2155   962.7938  0.125825 -437.901341 -437.894149 -437.893205 -437.933420  27.307 -1635.149775 -1644.857339 -1653.747259 -1525.517050
44682    gdb_44683                O=C1CN2C=NCCC12       3.50294    1.420240    1.086950   0.8219   74.33 -0.2331 -0.0402  0.1930  1076.6336  0.138128 -418.016696 -418.009424 -418.008480 -418.048632  28.034 -1695.265137 -1705.811053 -1715.293969 -1578.805114
44683    gdb_44684                O=C1NC2C=CCCC12       3.30880    1.411020    1.085790   3.7081   77.28 -0.2417  0.0071  0.2487  1103.4065  0.150342 -401.986755 -401.979211 -401.978267 -402.018993  29.393 -1825.081061 -1836.345475 -1846.421387 -1702.433172
44684    gdb_44685                O=C1NC2C=CCOC12       3.37199    1.494210    1.139180   4.8319   70.78 -0.2422 -0.0041  0.2381  1038.4687  0.125825 -437.897208 -437.889854 -437.888910 -437.929316  27.987 -1632.556280 -1642.162188 -1651.052108 -1522.941753
44685    gdb_44686                O=C1OC2C=CCCC12       3.29625    1.450110    1.116740   4.5034   72.90 -0.2651 -0.0069  0.2581  1070.4755  0.138505 -421.869900 -421.862736 -421.861792 -421.901792  27.773 -1764.024435 -1774.638750 -1784.121666 -1647.896992
44686    gdb_44687                O=C1OC2C=CCNC12       3.38794    1.485720    1.139190   4.9453   70.04 -0.2321 -0.0089  0.2231  1038.8912  0.126674 -437.902448 -437.895306 -437.894362 -437.934313  27.379 -1635.844427 -1645.583367 -1654.473287 -1526.077415
44687    gdb_44688                O=C1OC2C=CCOC12       3.35745    1.534240    1.171120   5.0744   66.45 -0.2618 -0.0193  0.2425  1006.9673  0.113922 -457.778849 -457.771857 -457.770913 -457.810664  26.393 -1570.555881 -1579.500394 -1587.797318 -1467.495057
44688    gdb_44689              N=C1CC2C(CC2=O)O1       3.20277    1.378140    1.179910   3.4438   70.01 -0.2544 -0.0401  0.2144  1052.3145  0.124907 -437.914118 -437.906730 -437.905786 -437.946772  28.092 -1643.167457 -1652.752029 -1661.641949 -1533.895550
44689    gdb_44690              N=C1CC2CC(=O)C2O1       3.28930    1.368750    1.147310   3.2387   70.28 -0.2453 -0.0463  0.1990  1063.2672  0.124980 -437.908474 -437.901053 -437.900109 -437.941253  28.085 -1639.625796 -1649.189661 -1658.079581 -1530.432328
44690    gdb_44691              N=C1CC2NC(=O)C2O1       3.27237    1.416880    1.191230   4.1017   66.86 -0.2507  0.0076  0.2583  1024.2778  0.114463 -453.980574 -453.973359 -453.972415 -454.012824  27.287 -1536.265024 -1545.068975 -1553.365899 -1433.116977
44691    gdb_44692              N=C1CC2OC(=O)C2O1       3.36496    1.424090    1.208490   3.7698   62.62 -0.2705 -0.0201  0.2504  1000.4479  0.102307 -473.860241 -473.853358 -473.852413 -473.892207  25.801 -1473.025922 -1481.149653 -1488.852954 -1376.437226
44692    gdb_44693              N=C1NC2C(CC2=O)O1       3.31883    1.405570    1.198260   3.2341   67.10 -0.2294 -0.0474  0.1820  1021.8359  0.113518 -453.966470 -453.959101 -453.958157 -453.999098  27.871 -1527.414637 -1536.121952 -1544.418876 -1424.503788
44693    gdb_44694              N=C1NC2CC(=N)OC12       3.16527    1.450750    1.206870   3.8797   71.84 -0.2447  0.0181  0.2628  1035.1476  0.126366 -434.074933 -434.067474 -434.066529 -434.107417  28.448 -1583.205207 -1592.744599 -1601.633891 -1473.466433
44694    gdb_44695              N=C1NC2CC(=O)OC12       3.32743    1.409980    1.171700   5.6254   67.17 -0.2479  0.0035  0.2514  1030.5258  0.114025 -453.976944 -453.969538 -453.968593 -454.009699  27.605 -1533.987166 -1542.671263 -1550.967560 -1431.156011
44695    gdb_44696              N=C1OC2CC(=N)OC12       3.34982    1.424610    1.205170   2.9365   67.78 -0.2692 -0.0016  0.2676  1020.6343  0.114333 -453.957907 -453.950867 -453.949923 -453.989972  26.808 -1522.041277 -1530.955043 -1539.251967 -1418.777141
44696    gdb_44697              N=C1OC2CC(=O)C2O1       3.41917    1.422650    1.196000   3.5820   63.44 -0.2541 -0.0611  0.1930  1004.7087  0.101004 -473.838830 -473.831729 -473.830785 -473.871341  26.426 -1459.590327 -1467.577261 -1475.281189 -1363.343624
44697    gdb_44698              N=C1OC2CC(=O)CC12       3.12794    1.382750    1.201250   3.2809   69.31 -0.2525 -0.0311  0.2214  1045.2673  0.125281 -437.918831 -437.911550 -437.910605 -437.951167  27.905 -1646.124907 -1655.776623 -1664.665915 -1536.653452
44698    gdb_44699              N=C1OC2CC(=O)NC12       3.45536    1.362400    1.162710   3.0793   66.81 -0.2558  0.0059  0.2617  1037.1811  0.114858 -453.987446 -453.980359 -453.979415 -454.019440  27.097 -1540.577266 -1549.461538 -1557.758462 -1437.268576
44699    gdb_44700              N=C1OC2CC(=O)OC12       3.48250    1.398730    1.180330   4.3058   62.98 -0.2794 -0.0069  0.2726  1010.6737  0.102151 -473.859473 -473.852605 -473.851661 -473.891361  25.861 -1472.543995 -1480.677139 -1488.381067 -1375.906354
44700    gdb_44701              O=C1CC2CC(=O)CC12       2.94243    1.363920    1.156500   3.6948   71.63 -0.2471 -0.0380  0.2091  1082.1411  0.135750 -421.867960 -421.860283 -421.859339 -421.901304  29.191 -1762.807068 -1773.099471 -1782.582387 -1647.590768
44701    gdb_44702              O=C1CC2CC(=O)CN12       3.44852    1.331740    1.085850   3.0945   69.55 -0.2484 -0.0359  0.2124  1081.8885  0.125327 -437.931569 -437.924272 -437.923327 -437.963819  27.847 -1654.118117 -1663.759792 -1672.649085 -1544.592696
44702    gdb_44703              O=C1CC2CC(=O)NC12       3.38469    1.311170    1.106010   3.2346   69.37 -0.2391 -0.0393  0.1998  1080.3962  0.125509 -437.938113 -437.930660 -437.929716 -437.970746  28.354 -1658.224535 -1667.768320 -1676.658240 -1548.939451
44703    gdb_44704              O=C1CC2CC(=O)OC12       3.36458    1.354080    1.127640   4.8218   65.27 -0.2567 -0.0517  0.2050  1052.2423  0.112812 -457.810413 -457.803162 -457.802217 -457.843091  27.124 -1590.362575 -1599.144563 -1607.440860 -1487.843292
44704    gdb_44705              O=C1CC2NC(=O)CC12       3.19456    1.356160    1.152720   4.2983   69.23 -0.2516 -0.0358  0.2157  1060.4327  0.125457 -437.941389 -437.933983 -437.933039 -437.973868  28.349 -1660.280255 -1669.853532 -1678.743452 -1550.898534
44705    gdb_44706              O=C1CC2NC(=O)NC12       3.26378    1.399880    1.181450   4.2856   65.66 -0.2371 -0.0413  0.1958  1025.2349  0.113900 -453.996354 -453.988859 -453.987914 -454.028840  28.283 -1546.167116 -1554.795365 -1563.091661 -1443.167161
44706    gdb_44707              O=C1CC2NC(=O)OC12       3.35183    1.419370    1.187420   5.7134   62.03 -0.2577 -0.0528  0.2049  1004.9723  0.101603 -473.871531 -473.864365 -473.863420 -473.903804  26.747 -1480.110498 -1488.056645 -1495.759945 -1383.714448
44707    gdb_44708              O=C1CC2OC(=O)CC12       3.28611    1.364130    1.165410   3.8100   65.07 -0.2622 -0.0457  0.2166  1037.4057  0.112790 -457.816614 -457.809419 -457.808475 -457.849032  27.114 -1594.253758 -1603.070887 -1611.367811 -1491.571323
44708    gdb_44709              O=C1CC2OC(=O)NC12       3.51858    1.365870    1.163130   3.6483   61.98 -0.2497 -0.0523  0.1974  1015.5300  0.101468 -473.874185 -473.866925 -473.865981 -473.906947  26.831 -1481.775907 -1489.663068 -1497.366996 -1385.686709
44709    gdb_44710              O=C1CC2OC(=O)OC12       3.50115    1.411300    1.187720   4.8404   58.37 -0.2699 -0.0671  0.2028   988.1377  0.089171 -493.746392 -493.739532 -493.738587 -493.778599  25.217 -1413.855588 -1421.105200 -1428.215504 -1324.155687
44710    gdb_44711              O=C1CN2CC(=O)CC12       3.65787    1.250230    1.047960   1.3110   68.76 -0.2339 -0.0393  0.1946  1107.8493  0.123964 -437.899268 -437.891685 -437.890740 -437.932635  28.288 -1633.848948 -1643.311157 -1652.200449 -1525.024455
44711    gdb_44712              O=C1NC2CC(=O)CC12       3.08275    1.370660    1.183610   4.2131   68.59 -0.2498 -0.0274  0.2223  1049.9915  0.125357 -437.941186 -437.933716 -437.932772 -437.973756  28.392 -1660.152871 -1669.685987 -1678.575907 -1550.828253
44712    gdb_44713              O=C1NC2CC(=O)NC12       3.37946    1.351540    1.145970   3.9062   65.95 -0.2433  0.0125  0.2557  1042.3226  0.114958 -454.010085 -454.002817 -454.001873 -454.042293  27.582 -1554.783442 -1563.554135 -1571.851059 -1451.609040
44713    gdb_44714              O=C1NC2CC(=O)OC12       3.42290    1.383220    1.160730   5.5924   62.09 -0.2633 -0.0025  0.2609  1017.4028  0.102287 -473.882378 -473.875333 -473.874389 -473.914466  26.335 -1486.917088 -1494.939164 -1502.643092 -1390.404949
44714    gdb_44715              O=C1OC2CC(=O)CC12       3.17679    1.374720    1.195540   4.3608   64.28 -0.2606 -0.0380  0.2226  1028.1568  0.113286 -457.822542 -457.815422 -457.814478 -457.854785  26.867 -1597.973631 -1606.837823 -1615.134747 -1495.181382
44715    gdb_44716              O=C1OC2CC(=O)NC12       3.48602    1.358060    1.162350   3.7896   61.73 -0.2609 -0.0119  0.2489  1018.1103  0.102808 -473.890047 -473.883106 -473.882162 -473.921962  26.108 -1491.729455 -1499.816791 -1507.520719 -1395.108757
44716    gdb_44717              O=C1OC2CC(=O)OC12       3.49882    1.397450    1.183420   4.6117   57.86 -0.2879 -0.0258  0.2621   990.5354  0.090137 -493.761584 -493.754875 -493.753931 -493.793370  24.846 -1423.388705 -1430.733070 -1437.844002 -1333.424622
44717    gdb_44718              N=C1OC2CC(C#C)C12       2.45568    1.703540    1.197330   2.7415   75.21 -0.2607  0.0178  0.2785  1034.7187  0.124085 -400.693869 -400.686137 -400.685192 -400.726414  29.694 -1641.635080 -1651.004417 -1659.893709 -1532.550798
44718    gdb_44719              N=C1OC2CC(C#N)C12       2.48287    1.706490    1.203450   5.4122   70.15 -0.2771  0.0013  0.2783  1009.9599  0.113832 -416.799857 -416.792493 -416.791549 -416.832225  27.592 -1559.539333 -1568.250413 -1576.547337 -1456.721355
44719    gdb_44720              O=C1CC2CC(C#C)C12       2.33212    1.706750    1.182900   3.0473   77.89 -0.2394 -0.0246  0.2148  1060.9222  0.134707 -384.646027 -384.637921 -384.636977 -384.679432  30.941 -1760.217966 -1770.241795 -1779.724711 -1645.295968
44720    gdb_44721              O=C1CC2CC(C#C)N12       2.58634    1.714580    1.197150   3.6268   74.91 -0.2410 -0.0102  0.2308  1025.4661  0.123696 -400.698760 -400.690957 -400.690013 -400.731314  29.763 -1644.704227 -1654.029010 -1662.918930 -1535.625592
44721    gdb_44722              O=C1CC2CC(C#N)C12       2.39157    1.679390    1.175380   5.9526   72.77 -0.2555 -0.0403  0.2153  1043.0285  0.124524 -400.752356 -400.744643 -400.743699 -400.785392  28.816 -1678.336199 -1687.717458 -1696.607378 -1569.560024
44722    gdb_44723              O=C1CC2CC(C#N)N12       2.61873    1.719440    1.205030   6.0868   69.68 -0.2603 -0.0279  0.2324  1000.1291  0.113372 -416.802587 -416.795140 -416.794195 -416.834962  27.726 -1561.252432 -1569.911429 -1578.207725 -1458.438848
44723    gdb_44724              O=C1CC2NC(C#N)C12       2.55164    1.623020    1.159070   6.4965   69.69 -0.2568 -0.0423  0.2145  1032.8190  0.112858 -416.788458 -416.780878 -416.779934 -416.821104  28.346 -1552.386357 -1560.961895 -1569.258819 -1449.742828
44724    gdb_44725              O=C1CC2OC(C#C)C12       2.39492    1.748930    1.219630   1.7625   70.85 -0.2503 -0.0353  0.2150  1009.5983  0.110602 -420.565595 -420.557805 -420.556861 -420.598378  29.325 -1573.412929 -1581.857318 -1590.154242 -1471.215558
44725    gdb_44726              O=C1CC2OC(C#N)C12       2.42571    1.741920    1.222020   5.1569   65.75 -0.2672 -0.0525  0.2146   988.2353  0.100177 -436.668482 -436.661021 -436.660077 -436.701137  27.357 -1489.371276 -1497.132935 -1504.836863 -1393.470958
44726    gdb_44727              O=C1CN2CC(C#C)C12       2.43608    1.675160    1.173680   1.9488   74.31 -0.2386 -0.0360  0.2026  1046.0189  0.123154 -400.677392 -400.669481 -400.668537 -400.710396  29.905 -1631.295614 -1640.552627 -1649.442547 -1522.499359
44727    gdb_44728              O=C1CN2CC(C#N)C12       2.46755    1.665910    1.173440   4.2884   69.30 -0.2584 -0.0515  0.2070  1024.9426  0.112868 -416.782675 -416.775118 -416.774174 -416.815547  27.834 -1548.757473 -1557.347444 -1565.644368 -1446.255760
44728    gdb_44729              O=C1NC2CC(C#C)C12       2.41526    1.733370    1.196880   3.8326   74.51 -0.2460  0.0221  0.2681  1029.9369  0.124306 -400.717189 -400.709348 -400.708404 -400.749835  30.034 -1656.268590 -1665.569528 -1674.459448 -1547.247686
44729    gdb_44730              O=C1NC2CC(C#N)C12       2.44724    1.720940    1.196320   6.5040   69.47 -0.2616  0.0066  0.2681  1009.5753  0.114105 -416.823377 -416.815913 -416.814968 -416.855811  27.920 -1574.298344 -1582.946673 -1591.242970 -1471.521783
44730    gdb_44731              O=C1OC2CC(C#C)C12       2.46699    1.727510    1.208840   4.1070   70.25 -0.2685  0.0009  0.2695  1010.4106  0.112117 -420.598364 -420.590793 -420.589849 -420.630839  28.632 -1593.975771 -1602.557585 -1610.854509 -1491.585128
44731    gdb_44732              O=C1OC2CC(C#N)C12       2.51260    1.703230    1.202940   6.4397   65.24 -0.2909 -0.0163  0.2746   992.6573  0.101886 -436.702956 -436.695763 -436.694818 -436.735210  26.535 -1511.004021 -1518.933853 -1526.637153 -1414.852072
44732    gdb_44733              N=C1CC2CC(O1)C=C2       2.91199    1.712680    1.507080   3.1743   76.52 -0.2477 -0.0054  0.2423   944.3011  0.151274 -401.973086 -401.966308 -401.965364 -402.004249  27.986 -1816.503641 -1828.248727 -1838.324639 -1693.181179
44733    gdb_44734              N=C1CC2OC(O1)C=C2       3.02688    1.759190    1.557040   2.6135   68.88 -0.2576 -0.0138  0.2438   894.9069  0.127105 -437.900171 -437.893651 -437.892707 -437.931106  26.504 -1634.415589 -1644.544839 -1653.434759 -1524.064994
44734    gdb_44735              N=C1OC2CC(O1)C=C2       3.10533    1.761790    1.560620   4.7266   69.65 -0.2402 -0.0240  0.2162   893.1363  0.127338 -437.898868 -437.892395 -437.891451 -437.929806  26.400 -1633.597945 -1643.756688 -1652.646608 -1523.249232
44735    gdb_44736              O=C1CC2CC(C1)C=C2       2.73792    1.675060    1.477910   2.7829   78.48 -0.2344 -0.0088  0.2256   973.0758  0.162341 -385.933296 -385.926308 -385.925364 -385.964648  28.887 -1940.139229 -1952.641718 -1963.310626 -1810.557993
44736    gdb_44737              O=C1CC2CC(N1)C=C2       2.95319    1.651590    1.448600   3.5925   75.36 -0.2353  0.0006  0.2360   958.4474  0.151736 -402.000122 -401.993313 -401.992369 -402.031199  28.247 -1833.468974 -1845.194607 -1855.270519 -1710.092547
44737    gdb_44738              O=C1CC2CC(O1)C=C2       2.99369    1.687650    1.475100   4.4107   71.58 -0.2581 -0.0109  0.2472   933.1699  0.139071 -421.875497 -421.868876 -421.867932 -421.906491  27.072 -1767.536603 -1778.491655 -1787.974571 -1650.845657
44738    gdb_44739              O=C1CC2OC(C1)C=C2       2.83150    1.717120    1.531790   1.9190   71.46 -0.2408 -0.0136  0.2273   922.7139  0.138030 -421.855978 -421.849202 -421.848258 -421.887137  27.547 -1755.288255 -1766.146043 -1775.628959 -1638.700848
44739    gdb_44740              O=C1CC2OC(O1)C=C2       3.12131    1.731200    1.519100   3.9752   64.07 -0.2670 -0.0200  0.2470   885.2114  0.114810 -457.801889 -457.795492 -457.794547 -457.832771  25.631 -1585.013688 -1594.331569 -1602.627866 -1481.367399
44740    gdb_44741              O=C1NC2CC(N1)C=C2       3.03941    1.702240    1.510040   3.9630   71.67 -0.2362 -0.0025  0.2337   919.7840  0.140758 -418.058058 -418.051439 -418.050495 -418.088754  27.704 -1721.220164 -1732.175844 -1741.658760 -1603.982030
44741    gdb_44742              O=C1NC2CC(O1)C=C2       3.11251    1.721280    1.524420   5.0636   68.18 -0.2484 -0.0155  0.2329   899.5428  0.128022 -437.933696 -437.927226 -437.926282 -437.964411  26.571 -1655.452828 -1665.613454 -1674.503374 -1544.964181
44742    gdb_44743              O=C1OC2CC(O1)C=C2       3.17800    1.747940    1.545060   5.6054   64.76 -0.2784 -0.0299  0.2485   877.6596  0.115384 -457.808118 -457.801869 -457.800924 -457.838751  25.264 -1588.922441 -1598.333194 -1606.629490 -1485.119903
44743    gdb_44744              N=C1NC2CC(C2)C1=O       2.67952    1.821270    1.305050   5.8528   74.84 -0.2345 -0.0476  0.1869   978.8326  0.138450 -418.016662 -418.009380 -418.008436 -418.048358  28.973 -1695.243801 -1705.783443 -1715.266359 -1578.633176
44744    gdb_44745              N=C1OC2CC(C2)C1=O       2.67164    1.880840    1.331480   5.0612   70.86 -0.2562 -0.0604  0.1959   951.4348  0.126123 -437.896138 -437.889189 -437.888245 -437.927629  27.466 -1631.884845 -1641.744894 -1650.634814 -1521.883145
44745    gdb_44746              O=C1CC2CC(C2)C1=O       2.59587    1.789840    1.277620   4.9368   72.15 -0.2346 -0.0793  0.1554   992.6281  0.137281 -421.852645 -421.845379 -421.844435 -421.884677  28.438 -1753.196768 -1763.747076 -1773.229992 -1637.157176
44746    gdb_44747              O=C1CC2CC(O2)C1=O       2.65881    1.837680    1.303250   4.6341   64.95 -0.2397 -0.0878  0.1519   947.5992  0.113079 -457.771625 -457.764535 -457.763591 -457.803584  27.057 -1566.022756 -1574.905773 -1583.202697 -1463.052294
44747    gdb_44748              O=C1CN2CC(C2)C1=O       2.65379    1.833660    1.298890   3.7170   68.50 -0.2287 -0.0863  0.1424   960.5710  0.125541 -437.877180 -437.870070 -437.869126 -437.908990  27.606 -1619.988530 -1629.747550 -1638.637470 -1510.187005
44748    gdb_44749              O=C1NC2CC(C2)C1=O       2.68683    1.822120    1.304610   6.1004   69.49 -0.2376 -0.0575  0.1800   961.6625  0.126434 -437.920422 -437.913286 -437.912342 -437.952076  28.005 -1647.123274 -1656.865978 -1665.755898 -1537.223858
44749    gdb_44750              O=C1OC2CC(C2)C1=O       2.68637    1.882130    1.335950   5.7208   65.48 -0.2566 -0.0748  0.1818   933.3268  0.113933 -457.794715 -457.787888 -457.786944 -457.826100  26.619 -1580.511938 -1589.559991 -1597.856915 -1477.181286
44750    gdb_44751              N=C1OC2CC(C2)C=C1       3.04232    1.651560    1.285630   4.1796   80.43 -0.2386 -0.0379  0.2007  1007.4343  0.150648 -401.945063 -401.938000 -401.937056 -401.976636  28.658 -1798.918956 -1810.485202 -1820.561114 -1675.853773
44751    gdb_44752              O=C1CC2CC(C2)C=C1       2.88643    1.572920    1.220750   3.6094   81.70 -0.2376 -0.0530  0.1846  1054.3791  0.162030 -385.909658 -385.902334 -385.901389 -385.941686  29.424 -1925.306171 -1937.597817 -1948.266098 -1796.149131
44752    gdb_44753              O=C1CC2CC(O2)C=C1       2.98578    1.620260    1.252960   3.2597   74.15 -0.2450 -0.0641  0.1809  1003.0821  0.137859 -421.833233 -421.826123 -421.825179 -421.865177  27.950 -1741.015563 -1751.663763 -1761.146679 -1624.920750
44753    gdb_44754              O=C1NC2CC(C2)C=C1       3.03880    1.600710    1.252490   4.2959   77.98 -0.2384 -0.0347  0.2037  1019.2250  0.151242 -401.976721 -401.969592 -401.968648 -402.008195  28.957 -1818.784636 -1830.309466 -1840.385378 -1695.657330
44754    gdb_44755              O=C1OC2CC(C2)C=C1       3.05361    1.651640    1.287090   4.9853   74.39 -0.2628 -0.0490  0.2138   987.5827  0.138391 -421.849861 -421.842956 -421.842011 -421.881166  27.745 -1751.449783 -1762.226622 -1771.708911 -1634.953992
44755    gdb_44756              N=C1OC2CC1(C2)C#C       2.76078    1.693650    1.251360   3.0324   76.41 -0.2597  0.0247  0.2844  1000.0017  0.125043 -400.704875 -400.697594 -400.696650 -400.736407  29.253 -1648.541444 -1658.193788 -1667.083708 -1538.821495
44756    gdb_44757              N=C1OC2CC1(C2)C#N       2.75785    1.710500    1.260460   5.4245   71.02 -0.2795  0.0059  0.2854   973.7085  0.114750 -416.809950 -416.803024 -416.802080 -416.841301  27.184 -1565.872781 -1574.858710 -1583.155634 -1462.416627
44757    gdb_44758              O=C1CC2CC1(C2)C#C       2.70324    1.656760    1.227100   3.1761   79.30 -0.2346 -0.0109  0.2238  1030.6168  0.136274 -384.667175 -384.659635 -384.658691 -384.698999  30.187 -1773.488526 -1783.867525 -1793.350441 -1657.574436
44758    gdb_44759              O=C1CC2CC1(C2)C#N       2.69619    1.672870    1.235100   5.9119   73.68 -0.2584 -0.0294  0.2291  1004.7419  0.126044 -400.773000 -400.765825 -400.764880 -400.804634  28.084 -1691.290495 -1701.009354 -1709.898647 -1581.634552
44759    gdb_44760              O=C1CC2CC1(N2)C#C       2.72178    1.687320    1.242270   3.5520   75.82 -0.2340 -0.0158  0.2182  1006.6487  0.124519 -400.699020 -400.691547 -400.690603 -400.730829  29.619 -1644.867379 -1654.399241 -1663.289161 -1535.321250
44760    gdb_44761              O=C1CC2CC1(N2)C#N       2.71724    1.702960    1.250180   5.9318   70.24 -0.2563 -0.0347  0.2216   981.2954  0.114173 -416.802675 -416.795551 -416.794607 -416.834299  27.589 -1561.307653 -1570.169335 -1578.466259 -1458.022809
44761    gdb_44762              O=C1CC2CC1(O2)C#C       2.74153    1.709230    1.253000   2.8101   72.08 -0.2359 -0.0254  0.2105   987.5068  0.111607 -420.580186 -420.572768 -420.571823 -420.611999  29.018 -1582.568913 -1591.246735 -1599.543031 -1479.762858
44762    gdb_44763              O=C1CC2CC1(O2)C#N       2.73630    1.724420    1.260240   5.7459   66.53 -0.2589 -0.0452  0.2137   962.8644  0.101209 -436.682118 -436.675041 -436.674096 -436.713748  27.027 -1497.927989 -1505.930611 -1513.633912 -1401.384474
44763    gdb_44764              O=C1CN2CC1(C2)C#C       2.76286    1.663780    1.228820   1.8609   75.64 -0.2226 -0.0195  0.2030  1009.5175  0.124728 -400.691559 -400.684169 -400.683225 -400.723295  29.261 -1640.185534 -1649.769479 -1658.659399 -1530.593597
44764    gdb_44765              O=C1CN2CC1(C2)C#N       2.75329    1.679200    1.235980   4.2206   70.13 -0.2455 -0.0386  0.2069   984.2150  0.114423 -416.796082 -416.789046 -416.788102 -416.827634  27.207 -1557.170486 -1566.087389 -1574.384313 -1453.840462
44765    gdb_44766              O=C1NC2CC1(C2)C#C       2.72284    1.694350    1.245550   3.8434   75.52 -0.2404  0.0151  0.2555  1001.9446  0.125112 -400.723825 -400.716416 -400.715472 -400.755432  29.697 -1660.432740 -1670.004762 -1678.894682 -1550.759854
44766    gdb_44767              O=C1NC2CC1(C2)C#N       2.71562    1.711980    1.253780   6.5386   70.01 -0.2634 -0.0023  0.2611   976.1495  0.114832 -416.829316 -416.822251 -416.821307 -416.860753  27.647 -1578.025120 -1586.923825 -1595.220749 -1474.622932
44767    gdb_44768              O=C1OC2CC1(C2)C#C       2.77863    1.696610    1.257200   4.2580   71.40 -0.2594  0.0066  0.2660   981.8460  0.112941 -420.606676 -420.599536 -420.598591 -420.638160  28.253 -1599.191626 -1608.043896 -1616.340192 -1496.179121
44768    gdb_44769              O=C1OC2CC1(C2)C#N       2.77293    1.713040    1.265540   5.7081   66.06 -0.2874 -0.0129  0.2745   956.2345  0.102646 -436.710559 -436.703773 -436.702829 -436.741861  26.190 -1515.774972 -1523.960200 -1531.664128 -1419.025635
44769    gdb_44770               N=C1OC2CC11CCC21       2.44713    2.145850    1.590670   2.6843   77.47 -0.2465  0.0231  0.2696   906.4472  0.150076 -401.869359 -401.862758 -401.861814 -401.899947  28.023 -1751.414015 -1763.270170 -1773.346082 -1627.730736
44770    gdb_44771               N=C1OC2CC11COC21       2.50691    2.198010    1.610220   3.2470   70.03 -0.2543  0.0126  0.2669   864.8104  0.125790 -437.774023 -437.767607 -437.766663 -437.804533  26.596 -1555.256584 -1565.451095 -1574.341015 -1444.639297
44771    gdb_44772               N=C1OC2CC11NCC21       2.49551    2.146300    1.585500   4.0094   74.25 -0.2264  0.0201  0.2465   888.7225  0.138425 -417.890602 -417.884072 -417.883128 -417.921173  27.462 -1616.140017 -1627.151545 -1636.634461 -1498.823444
44772    gdb_44773               N=C1OC2CC11OCC21       2.52316    2.178880    1.592910   3.6298   70.15 -0.2521  0.0118  0.2639   868.6209  0.125701 -437.767810 -437.761378 -437.760434 -437.798332  26.729 -1551.357870 -1561.542341 -1570.432261 -1440.748114
44773    gdb_44774               O=C1CC2CC11CCC21       2.35313    2.112420    1.557310   2.8684   79.99 -0.2318 -0.0068  0.2249   934.6380  0.161251 -385.829245 -385.822385 -385.821441 -385.860105  28.999 -1874.846290 -1887.429100 -1898.098008 -1744.956319
44774    gdb_44775               O=C1CC2CC11CCN21       2.36301    2.170220    1.598340   2.0358   76.71 -0.2070 -0.0116  0.1954   907.4002  0.148791 -401.872345 -401.865479 -401.864535 -401.903251  28.602 -1753.287756 -1764.977622 -1775.053534 -1629.804025
44775    gdb_44776               O=C1CC2CC11COC21       2.39268    2.178360    1.584050   3.5189   72.42 -0.2409 -0.0126  0.2282   890.9524  0.137053 -421.735888 -421.729209 -421.728265 -421.766669  27.580 -1679.930699 -1690.849356 -1700.332272 -1563.106094
44776    gdb_44777               O=C1CC2CC11OCC21       2.41787    2.148110    1.558210   4.0585   72.40 -0.2283 -0.0156  0.2127   897.2515  0.136909 -421.728838 -421.722135 -421.721190 -421.759648  27.729 -1675.506761 -1686.410357 -1695.892646 -1558.700353
44777    gdb_44778               O=C1CC2NC11CNC21       2.41676    2.169530    1.579860   4.3001   73.30 -0.2321 -0.0116  0.2205   890.7401  0.137809 -417.887271 -417.880529 -417.879585 -417.918064  27.947 -1614.049784 -1624.928280 -1634.411196 -1496.872519
44778    gdb_44779               O=C1CC2NC11COC21       2.43641    2.176450    1.572390   3.3841   69.27 -0.2411 -0.0237  0.2174   875.8563  0.124906 -437.760296 -437.753580 -437.752636 -437.791147  27.362 -1546.642768 -1556.649026 -1565.538946 -1436.239462
44779    gdb_44780               O=C1CC2OC11CCC21       2.43612    2.123800    1.561660   2.8640   72.43 -0.2344 -0.0250  0.2094   899.6875  0.136401 -421.733623 -421.726781 -421.725837 -421.764562  28.184 -1678.509391 -1689.325764 -1698.808680 -1561.783932
44780    gdb_44781               O=C1CC2OC11CNC21       2.45780    2.169360    1.582200   3.4316   69.29 -0.2350 -0.0245  0.2105   874.9587  0.124924 -437.762436 -437.755718 -437.754774 -437.793269  27.431 -1547.985637 -1557.990640 -1566.880560 -1437.571036
44781    gdb_44782               O=C1CC2OC11COC21       2.47607    2.178890    1.575620   2.2916   65.41 -0.2460 -0.0376  0.2084   859.9170  0.111899 -457.634053 -457.627351 -457.626407 -457.664945  26.902 -1479.695087 -1488.821578 -1497.118502 -1376.055073
44782    gdb_44783               O=C1CN2CC11CCC21       2.39357    2.159110    1.575310   1.9522   76.26 -0.2206 -0.0152  0.2053   908.2715  0.149260 -401.848832 -401.842021 -401.841077 -401.879656  28.458 -1738.533137 -1750.257515 -1760.333427 -1614.997950
44783    gdb_44784               O=C1CN2CC11NCC21       2.42739    2.161660    1.567160   3.0285   73.03 -0.2107 -0.0167  0.1941   891.9817  0.137507 -417.869906 -417.863127 -417.862183 -417.900757  27.991 -1603.153091 -1614.008369 -1623.491285 -1486.012221
44784    gdb_44785               O=C1CN2CC11OCC21       2.45637    2.189540    1.570000   2.5127   69.12 -0.2220 -0.0252  0.1968   873.3921  0.124675 -437.745427 -437.738725 -437.737781 -437.776253  27.329 -1537.312336 -1547.327380 -1556.217300 -1426.893343
44785    gdb_44786               O=C1NC2CC11CCC21       2.40504    2.170060    1.579790   3.4341   76.19 -0.2406  0.0132  0.2538   905.7376  0.150093 -401.887379 -401.880639 -401.879695 -401.918033  28.514 -1762.721727 -1774.490658 -1784.566570 -1639.079863
44786    gdb_44787               O=C1NC2CC11COC21       2.44943    2.237690    1.603420   3.7514   68.78 -0.2480  0.0059  0.2539   863.0718  0.125885 -437.794134 -437.787597 -437.786653 -437.824692  27.047 -1567.876417 -1577.995000 -1586.884920 -1457.289251
44787    gdb_44788               O=C1NC2CC11OCC21       2.47368    2.207000    1.581520   4.6326   68.81 -0.2362  0.0033  0.2395   868.3150  0.125712 -437.786936 -437.780361 -437.779417 -437.817527  27.237 -1563.359607 -1573.454345 -1582.344265 -1452.793149
44788    gdb_44789               O=C1OC2CC11CCC21       2.46222    2.158510    1.601950   4.1318   72.29 -0.2633  0.0063  0.2695   886.8198  0.137945 -421.771378 -421.764902 -421.763958 -421.801933  27.045 -1702.200994 -1713.247035 -1722.729951 -1585.234571
44789    gdb_44790               O=C1OC2CC11COC21       2.52095    2.215990    1.622450   4.5967   64.92 -0.2729 -0.0037  0.2692   844.9957  0.113663 -457.676049 -457.669763 -457.668819 -457.706518  25.612 -1506.047955 -1515.435490 -1523.732414 -1402.142505
44790    gdb_44791               O=C1OC2CC11NCC21       2.50907    2.159930    1.596990   5.2649   69.02 -0.2357  0.0033  0.2390   869.1423  0.126189 -437.793327 -437.786906 -437.785962 -437.823876  26.553 -1567.370017 -1577.561391 -1586.451311 -1456.777204
44791    gdb_44792               O=C1OC2CC11OCC21       2.53724    2.189390    1.603610   4.5124   64.93 -0.2546 -0.0050  0.2495   849.5908  0.113438 -457.669803 -457.663478 -457.662534 -457.700302  25.830 -1502.128534 -1511.491596 -1519.788520 -1398.241909
44792    gdb_44793               N=C1OC2CC12C1CC1       2.78803    1.500770    1.173460   2.4081   77.17 -0.2503  0.0193  0.2696  1088.1358  0.147945 -401.904297 -401.896442 -401.895498 -401.937054  30.490 -1773.337924 -1784.407183 -1794.483095 -1651.015712
44793    gdb_44794               N=C1OC2CC12C1CN1       2.83137    1.527690    1.181460   2.4119   73.68 -0.2391  0.0097  0.2488  1057.5089  0.136917 -417.945199 -417.937503 -417.936559 -417.977864  29.425 -1650.400126 -1660.679978 -1670.162894 -1534.397557
44794    gdb_44795               N=C1OC2CC12C1CO1       2.79460    1.540470    1.194610   2.7946   70.13 -0.2637  0.0129  0.2766  1039.9991  0.124000 -437.825285 -437.817709 -437.816765 -437.857754  28.700 -1587.423950 -1596.890551 -1605.780471 -1478.035954
44795    gdb_44796               N=C1OC2CC12N1CC1       2.82012    1.581600    1.215020   1.2213   74.27 -0.2397  0.0152  0.2550  1041.1825  0.136056 -417.937392 -417.929702 -417.928758 -417.969910  29.604 -1645.501163 -1655.784780 -1665.267696 -1529.406350
44796    gdb_44797               O=C1CC2CC12C1CC1       2.74854    1.487480    1.166870   2.9784   80.51 -0.2388 -0.0081  0.2306  1112.6035  0.159317 -385.870160 -385.862044 -385.861100 -385.903247  31.387 -1900.520821 -1912.315480 -1922.984388 -1772.028313
44797    gdb_44798               O=C1CC2CC12C1CN1       2.80285    1.513080    1.172120   3.2441   77.03 -0.2373 -0.0169  0.2204  1082.5734  0.148304 -401.910992 -401.903036 -401.902092 -401.943989  30.327 -1777.539097 -1788.544977 -1798.620889 -1655.367487
44798    gdb_44799               O=C1CC2CC12C1CO1       2.74373    1.524680    1.189530   3.4045   73.44 -0.2463 -0.0146  0.2317  1064.3422  0.135404 -421.791842 -421.784023 -421.783079 -421.824545  29.592 -1715.042338 -1725.245634 -1734.728550 -1599.423805
44799    gdb_44800               O=C1CC2CC12N1CC1       2.79038    1.567290    1.195420   1.8912   77.91 -0.2231 -0.0109  0.2122  1069.0197  0.147532 -401.904020 -401.896102 -401.895158 -401.936773  30.462 -1773.164104 -1784.193830 -1794.269742 -1650.839382
44800    gdb_44801               O=C1CC2NC12C1CC1       2.79909    1.489070    1.155020   3.4629   76.93 -0.2322 -0.0160  0.2162  1098.5668  0.147574 -401.904994 -401.896936 -401.895992 -401.938168  30.796 -1773.775298 -1784.717172 -1794.793084 -1651.714757
44801    gdb_44802               O=C1CC2NC12C1CN1       2.84381    1.519550    1.165620   2.8912   73.48 -0.2343 -0.0257  0.2086  1066.0746  0.136507 -417.944971 -417.937077 -417.936133 -417.978012  29.733 -1650.257054 -1660.412659 -1669.895575 -1534.490428
44802    gdb_44803               O=C1CC2NC12C1CO1       2.99770    1.381690    1.128970   2.7686   69.20 -0.2430 -0.0214  0.2216  1082.3427  0.123725 -437.825254 -437.817456 -437.816512 -437.858233  28.945 -1587.404497 -1596.731791 -1605.621711 -1478.336530
44803    gdb_44804               O=C1CC2OC12C1CC1       3.16283    1.357510    1.077180   2.6797   73.48 -0.2388 -0.0245  0.2143  1129.1074  0.134888 -421.788737 -421.780806 -421.779862 -421.821687  30.004 -1713.093922 -1723.226938 -1732.709854 -1597.630384
44804    gdb_44805               O=C1CC2OC12C1CN1       3.22942    1.358660    1.082630   3.7171   69.78 -0.2460 -0.0329  0.2131  1102.9669  0.123739 -437.826649 -437.818863 -437.817919 -437.859583  28.984 -1588.279872 -1597.614696 -1606.504616 -1479.183668
44805    gdb_44806               O=C1CC2OC12C1CO1       2.83265    1.511820    1.176930   2.0274   65.94 -0.2501 -0.0343  0.2158  1038.4223  0.110775 -457.706802 -457.699099 -457.698154 -457.739619  28.316 -1525.345740 -1533.844094 -1542.140391 -1422.913681
44806    gdb_44807               O=C1CN2CC12C1CC1       2.77628    1.522280    1.188650   1.9158   77.09 -0.2420 -0.0223  0.2197  1081.4046  0.147640 -401.907151 -401.899199 -401.898255 -401.940118  30.463 -1775.128835 -1786.137225 -1796.213137 -1652.938400
44807    gdb_44808               O=C1CN2CC12C1CN1       2.78357    1.502520    1.190180   1.9245   72.69 -0.2391 -0.0284  0.2107  1060.5593  0.136631 -417.946141 -417.938366 -417.937422 -417.978990  29.338 -1650.991239 -1661.221518 -1670.704434 -1535.104132
44808    gdb_44809               O=C1CN2CC12C1CO1       3.06359    1.373680    1.137560   1.1390   69.64 -0.2500 -0.0279  0.2221  1078.6586  0.123652 -437.826744 -437.819043 -437.818099 -437.859685  28.653 -1588.339486 -1597.727648 -1606.617568 -1479.247673
44809    gdb_44810               O=C1NC2CC12C1CC1       2.72950    1.505720    1.191970   3.4086   76.52 -0.2418  0.0090  0.2508  1083.7417  0.148420 -401.927733 -401.919843 -401.918899 -401.960576  30.500 -1788.044225 -1799.091521 -1809.167433 -1665.775979
44810    gdb_44811               O=C1NC2CC12C1CN1       2.74731    1.530190    1.201320   3.5988   73.03 -0.2389 -0.0007  0.2382  1054.7425  0.137327 -417.968105 -417.960376 -417.959432 -418.000797  29.500 -1664.773847 -1675.032992 -1684.515908 -1548.788221
44811    gdb_44812               O=C1NC2CC12C1CO1       3.05028    1.361710    1.144970   2.2210   68.97 -0.2496  0.0045  0.2541  1075.7008  0.124514 -437.848297 -437.840651 -437.839707 -437.881027  28.693 -1601.864187 -1611.286862 -1620.176782 -1492.639971
44812    gdb_44813               O=C1NC2CC12N1CC1       2.76058    1.584710    1.233600   2.2776   73.51 -0.2250  0.0046  0.2296  1037.1344  0.136500 -417.960688 -417.952950 -417.952006 -417.993277  29.646 -1660.119613 -1670.373110 -1679.856026 -1544.069353
44813    gdb_44814               O=C1OC2CC12C1CC1       2.81351    1.507260    1.179710   4.0343   72.08 -0.2603  0.0015  0.2617  1068.4619  0.135879 -421.807781 -421.800038 -421.799094 -421.840642  29.472 -1725.044204 -1735.295191 -1744.778107 -1609.524817
44814    gdb_44815               O=C1OC2CC12C1CN1       2.84133    1.531280    1.188700   3.4392   68.66 -0.2485 -0.0087  0.2398  1039.2626  0.124820 -437.847617 -437.840045 -437.839101 -437.880313  28.425 -1601.437481 -1610.906592 -1619.796512 -1492.191929
44815    gdb_44816               O=C1OC2CC12C1CO1       2.82393    1.544590    1.198670   4.3207   65.12 -0.2747 -0.0053  0.2694  1021.4400  0.111925 -457.728436 -457.720977 -457.720033 -457.760950  27.682 -1538.921269 -1547.572736 -1555.869660 -1436.299075
44816    gdb_44817               O=C1OC2CC12N1CC1       2.84555    1.583880    1.216410   2.9560   69.18 -0.2440 -0.0027  0.2413  1023.9642  0.123995 -437.840397 -437.832826 -437.831882 -437.872942  28.596 -1596.906866 -1606.376604 -1615.266524 -1487.566560
44817    gdb_44818                N=C1OC2CC12CC#C       3.65032    1.163540    0.976370   2.1742   75.34 -0.2623  0.0155  0.2778  1186.5643  0.122887 -400.683348 -400.675107 -400.674163 -400.716627  31.044 -1635.033058 -1644.082993 -1652.972913 -1526.409367
44818    gdb_44819                N=C1OC2CC12CC#N       3.65119    1.169680    0.978210   1.6003   70.43 -0.2767  0.0009  0.2775  1158.3746  0.112570 -416.790287 -416.782398 -416.781454 -416.823490  28.968 -1553.534071 -1561.915709 -1570.212633 -1451.240064
44819    gdb_44820                O=C1CC2CC12CC#C       2.96498    1.250840    1.012550   3.2868   78.80 -0.2402 -0.0097  0.2306  1190.3472  0.134114 -384.647299 -384.638742 -384.637798 -384.681178  32.038 -1761.016157 -1770.756979 -1780.239895 -1646.391598
44820    gdb_44821                O=C1CC2CC12CC#N       3.00379    1.242100    1.007200   5.5185   73.85 -0.2560 -0.0231  0.2329  1168.5954  0.123857 -400.754910 -400.746716 -400.745771 -400.788771  29.939 -1679.938857 -1689.018285 -1697.907577 -1571.680377
44821    gdb_44822                O=C1CC2NC12CC#C       3.52850    1.184850    0.979720   3.2940   75.06 -0.2391 -0.0188  0.2203  1181.0912  0.122648 -400.684734 -400.676356 -400.675412 -400.718144  31.239 -1635.902785 -1644.866751 -1653.756671 -1527.361299
44822    gdb_44823                O=C1CC2NC12CC#N       3.50439    1.192120    0.985700   1.2823   70.11 -0.2535 -0.0332  0.2203  1152.3427  0.112223 -416.790666 -416.782617 -416.781673 -416.824032  29.237 -1553.771897 -1562.053134 -1570.350058 -1451.580174
44823    gdb_44824                O=C1CC2OC12CC#C       3.00415    1.291130    1.034150   2.9316   71.36 -0.2456 -0.0296  0.2161  1143.1063  0.109616 -420.563113 -420.554765 -420.553821 -420.596719  30.669 -1571.855452 -1579.949690 -1588.246614 -1470.174521
44824    gdb_44825                O=C1CC2OC12CC#N       3.03626    1.285680    1.030420   6.0240   66.51 -0.2614 -0.0434  0.2180  1121.0800  0.099330 -436.668955 -436.660981 -436.660037 -436.702401  28.594 -1489.668088 -1497.107835 -1504.811763 -1394.264130
44825    gdb_44826                O=C1CN2CC12CC#C       3.01264    1.255500    1.014580   2.0958   75.31 -0.2480 -0.0258  0.2222  1170.6031  0.122432 -400.683925 -400.675542 -400.674597 -400.717781  31.091 -1635.395131 -1644.355959 -1653.245252 -1527.133513
44826    gdb_44827                O=C1CN2CC12CC#N       3.07554    1.236290    1.004480   3.8808   70.43 -0.2646 -0.0399  0.2248  1152.7152  0.112089 -416.790614 -416.782581 -416.781637 -416.824532  29.031 -1553.739267 -1562.030543 -1570.327467 -1451.893929
44827    gdb_44828                O=C1NC2CC12CC#C       2.97607    1.268850    1.025060   3.7100   74.61 -0.2462  0.0052  0.2514  1160.4183  0.123262 -400.704042 -400.695747 -400.694802 -400.737510  31.129 -1648.018729 -1657.034778 -1665.924071 -1539.513638
44828    gdb_44829                O=C1NC2CC12CC#N       3.01200    1.259210    1.021520   5.9430   69.75 -0.2605 -0.0086  0.2519  1138.5186  0.112972 -416.811206 -416.803269 -416.802325 -416.844552  29.065 -1566.660932 -1575.012449 -1583.309373 -1464.456659
44829    gdb_44830                O=C1OC2CC12CC#C       3.04128    1.260700    1.022730   4.0808   70.23 -0.2693 -0.0030  0.2663  1145.3382  0.110751 -420.584004 -420.575865 -420.574921 -420.617464  30.069 -1584.964742 -1593.190130 -1601.487054 -1483.192195
44830    gdb_44831                O=C1OC2CC12CC#N       3.08679    1.248120    1.016810   5.3238   65.46 -0.2929 -0.0178  0.2751  1124.8841  0.100453 -436.690125 -436.682351 -436.681406 -436.723447  28.004 -1502.952453 -1510.517702 -1518.221002 -1407.470684
44831    gdb_44832              N=C1OC2CC(=O)C1O2       2.60728    1.888310    1.446060   3.1959   61.97 -0.2568 -0.0498  0.2069   896.6322  0.102426 -473.848237 -473.841722 -473.840778 -473.879328  25.550 -1465.493304 -1473.847959 -1481.551887 -1368.355538
44832    gdb_44833              N=C1OC2CC1C(=N)O2       2.71833    1.845570    1.468740   3.6784   67.01 -0.2773 -0.0096  0.2677   906.7876  0.115874 -453.975797 -453.969399 -453.968454 -454.006630  25.761 -1533.267413 -1542.584039 -1550.880336 -1429.230186
44833    gdb_44834              N=C1OC2CC1C(=O)C2       2.54138    1.837390    1.429780   4.1668   69.58 -0.2518 -0.0351  0.2167   936.0979  0.126710 -437.928961 -437.922249 -437.921305 -437.960128  26.973 -1652.481573 -1662.490342 -1671.380262 -1542.276560
44834    gdb_44835              N=C1OC2CC1C(=O)O2       2.72909    1.852610    1.474130   4.2740   61.94 -0.2815 -0.0256  0.2558   887.4017  0.103705 -473.876033 -473.869777 -473.868832 -473.906801  24.823 -1482.935544 -1491.452724 -1499.156024 -1385.595093
44835    gdb_44836              O=C1CC2CC(=O)C1N2       2.41951    1.863530    1.396220   4.1442   68.31 -0.2328 -0.0554  0.1774   944.8631  0.126282 -437.922235 -437.915351 -437.914407 -437.953701  27.358 -1648.260948 -1658.161785 -1667.051705 -1538.243560
44836    gdb_44837              O=C1CC2CC(=O)C1O2       2.44205    1.886950    1.402000   3.7173   64.57 -0.2405 -0.0626  0.1779   927.4652  0.113327 -457.801607 -457.794790 -457.793846 -457.833056  26.732 -1584.836730 -1593.891058 -1602.187982 -1481.546239
44837    gdb_44838              O=C1CC2CC1C(=O)C2       2.38446    1.839470    1.388340   4.4082   71.94 -0.2429 -0.0481  0.1948   966.4547  0.137711 -421.885859 -421.878882 -421.877938 -421.917353  28.002 -1774.038852 -1784.770510 -1794.253426 -1657.661660
44838    gdb_44839              O=C1CC2CC1C(=O)N2       2.46071    1.867030    1.422290   5.0019   68.33 -0.2465 -0.0341  0.2123   934.9893  0.127013 -437.950897 -437.944097 -437.943153 -437.982095  27.339 -1666.246611 -1676.200158 -1685.090078 -1556.061050
44839    gdb_44840              O=C1CC2CC1C(=O)O2       2.55552    1.841190    1.433990   4.7164   64.52 -0.2600 -0.0459  0.2141   917.0802  0.114609 -457.830200 -457.823647 -457.822702 -457.861275  25.989 -1602.779095 -1611.999085 -1620.295381 -1499.253915
44840    gdb_44841              O=C1CC2OC1C(=O)O2       2.61753    1.894030    1.451200   3.5331   56.98 -0.2628 -0.0624  0.2004   877.6948  0.090240 -493.747478 -493.741113 -493.740169 -493.778486  24.610 -1414.537063 -1422.097291 -1429.208223 -1324.084778
44841    gdb_44842              O=C1CN2CC1C(=O)C2       2.43585    1.886100    1.408630   3.1284   68.44 -0.2339 -0.0547  0.1791   936.6570  0.126228 -437.912801 -437.906005 -437.905061 -437.944110  27.093 -1642.341028 -1652.297085 -1661.187005 -1532.225121
44842    gdb_44843               N=C1OC2CC1C1CC21       3.37998    1.642020    1.508400   3.0770   75.38 -0.2524  0.0336  0.2859   933.7681  0.152009 -401.956003 -401.949696 -401.948751 -401.986410  27.054 -1805.783904 -1817.824547 -1827.899832 -1681.987046
44843    gdb_44844               N=C1OC2CC1C1NC21       3.44316    1.659480    1.522550   2.6451   71.71 -0.2493  0.0290  0.2783   907.5913  0.140534 -417.997149 -417.990978 -417.990034 -418.027475  26.254 -1682.999218 -1694.236022 -1703.718938 -1565.528906
44844    gdb_44845               N=C1OC2CC1C1OC21       3.47250    1.668470    1.529520   1.7036   67.58 -0.2642  0.0187  0.2830   887.9676  0.127674 -437.879168 -437.873079 -437.872134 -437.909475  25.536 -1621.236017 -1631.635724 -1640.525017 -1510.491347
44845    gdb_44846               N=C1OC2CC1N1CC21       3.43429    1.687170    1.540370   3.9014   72.36 -0.2491  0.0242  0.2733   905.2131  0.139954 -417.987794 -417.981604 -417.980660 -418.018101  26.302 -1677.128872 -1688.353753 -1697.836669 -1559.646637
44846    gdb_44847               N=C1OC2OC1C1CC21       3.58378    1.678430    1.531400   2.6722   67.99 -0.2631  0.0217  0.2848   891.4772  0.127698 -437.884582 -437.878477 -437.877533 -437.914897  25.582 -1624.633351 -1635.023018 -1643.912938 -1513.893700
44847    gdb_44848               N=C1OC2OC1C1NC21       3.61314    1.695140    1.545250   3.0058   64.37 -0.2554  0.0160  0.2713   868.0551  0.116033 -453.917549 -453.911561 -453.910617 -453.947805  24.844 -1496.716269 -1506.290174 -1514.587098 -1392.316969
44848    gdb_44849               N=C1OC2OC1C1OC21       3.63784    1.705140    1.553070   1.8247   60.23 -0.2759  0.0059  0.2818   848.6274  0.103188 -473.798250 -473.792349 -473.791405 -473.828485  24.102 -1434.126011 -1442.865957 -1450.569885 -1336.451098
44849    gdb_44850               O=C1CC2CC1C1CC21       3.15955    1.623720    1.460520   2.9102   77.59 -0.2278 -0.0054  0.2224   963.1354  0.162938 -385.913273 -385.906692 -385.905748 -385.943985  28.117 -1927.574616 -1940.332502 -1951.001410 -1797.591774
44850    gdb_44851               O=C1CC2CC1C1CN21       3.29284    1.632810    1.489630   2.9876   74.32 -0.2337 -0.0129  0.2208   935.8129  0.150956 -401.949613 -401.943146 -401.942201 -401.980243  27.365 -1801.774122 -1813.714363 -1823.789648 -1678.117198
44851    gdb_44852               O=C1CC2CC1C1NC21       3.22716    1.636110    1.469890   2.5136   73.91 -0.2308 -0.0098  0.2210   937.9730  0.151374 -401.954888 -401.948424 -401.947479 -401.985545  27.377 -1805.084232 -1817.026356 -1827.101640 -1681.444251
44852    gdb_44853               O=C1CC2CC1C1OC21       3.25862    1.643850    1.476200   1.8757   69.89 -0.2407 -0.0187  0.2221   918.2170  0.138597 -421.838423 -421.832052 -421.831108 -421.869049  26.614 -1744.272335 -1755.384264 -1764.867180 -1627.350465
44853    gdb_44854               O=C1CC2CC1N1CC21       3.22219    1.661750    1.486840   3.8754   74.30 -0.2332 -0.0141  0.2191   935.7635  0.150802 -401.946091 -401.939598 -401.938654 -401.976737  27.443 -1799.564035 -1811.487961 -1821.563873 -1675.917152
44854    gdb_44855               O=C1CC2NC1C1NC21       3.31719    1.643870    1.474760   2.1366   70.88 -0.2184 -0.0164  0.2020   919.0931  0.139618 -417.988347 -417.981947 -417.981003 -418.019007  26.795 -1677.475884 -1688.568988 -1698.051904 -1560.215160
44855    gdb_44856               O=C1CC2NC1C1OC21       3.34427    1.653740    1.483170   1.9411   66.80 -0.2290 -0.0246  0.2044   898.7882  0.126927 -437.871640 -437.865346 -437.864402 -437.902259  25.985 -1616.512130 -1626.783197 -1635.673117 -1505.963242
44856    gdb_44857               O=C1CC2OC1C1CC21       3.33944    1.654250    1.477360   2.6457   70.51 -0.2329 -0.0163  0.2166   922.3925  0.138522 -421.838109 -421.831694 -421.830749 -421.868765  26.775 -1744.075297 -1755.159616 -1764.641904 -1627.172253
44857    gdb_44858               O=C1CC2OC1C1NC21       3.37443    1.667200    1.487310   3.0072   66.93 -0.2356 -0.0213  0.2143   899.7188  0.126838 -437.871692 -437.865385 -437.864441 -437.902304  26.055 -1616.544760 -1626.807670 -1635.697590 -1505.991480
44858    gdb_44859               O=C1CC2OC1C1OC21       3.40253    1.676360    1.495020   2.1313   62.94 -0.2435 -0.0300  0.2135   879.9315  0.114108 -457.753815 -457.747610 -457.746666 -457.784394  25.248 -1554.846820 -1564.285183 -1572.582107 -1451.010396
44859    gdb_44860               O=C1CN2CC1C1CC21       3.27519    1.666760    1.493210   2.2057   73.68 -0.2096 -0.0120  0.1976   929.8933  0.151278 -401.937845 -401.931435 -401.930491 -401.968390  27.286 -1794.389596 -1806.365605 -1816.441517 -1670.679334
44860    gdb_44861               O=C1NC2CC1C1CC21       3.27331    1.646400    1.497860   3.7037   73.87 -0.2313  0.0274  0.2587   933.0708  0.152232 -401.976199 -401.969820 -401.968876 -402.006633  27.379 -1818.457076 -1830.452538 -1840.528450 -1694.677161
44861    gdb_44862               O=C1NC2CC1C1NC21       3.34260    1.659640    1.509460   3.3975   70.25 -0.2329  0.0236  0.2565   907.6912  0.140688 -418.017730 -418.011468 -418.010524 -418.048098  26.647 -1695.913981 -1707.093681 -1716.576597 -1578.470024
44862    gdb_44863               O=C1NC2CC1C1OC21       3.37872    1.665370    1.514220   2.5993   66.09 -0.2445  0.0132  0.2578   888.7126  0.127824 -437.900155 -437.893959 -437.893015 -437.930516  25.968 -1634.405549 -1644.738112 -1653.628032 -1523.694763
44863    gdb_44864               O=C1NC2CC1N1CC21       3.32833    1.688800    1.527310   4.5921   70.82 -0.2356  0.0195  0.2551   905.5671  0.140071 -418.008319 -418.002018 -418.001073 -418.038683  26.745 -1690.008494 -1701.163721 -1710.646010 -1572.562027
44864    gdb_44865               O=C1OC2CC1C1CC21       3.39638    1.645060    1.513880   4.3444   69.98 -0.2539  0.0160  0.2698   913.7106  0.139842 -421.857368 -421.851201 -421.850257 -421.887715  26.102 -1756.160493 -1767.400434 -1776.883350 -1639.063548
44865    gdb_44866               O=C1OC2CC1C1NC21       3.46356    1.661400    1.527400   3.6795   66.38 -0.2525  0.0111  0.2636   887.8150  0.128364 -437.898302 -437.892273 -437.891329 -437.928563  25.300 -1633.242775 -1643.680132 -1652.570052 -1522.469238
44866    gdb_44867               O=C1OC2CC1C1OC21       3.49716    1.668490    1.532850   2.5719   62.33 -0.2692  0.0002  0.2694   868.7641  0.115498 -457.779774 -457.773828 -457.772884 -457.810012  24.588 -1571.136326 -1580.737214 -1589.034138 -1467.085922
44867    gdb_44868               O=C1OC2CC1N1CC21       3.44716    1.690970    1.546850   5.0262   66.92 -0.2544  0.0062  0.2605   885.2950  0.127784 -437.888683 -437.882629 -437.881685 -437.918934  25.365 -1627.206766 -1637.628435 -1646.518355 -1516.426954
44868    gdb_44869               O=C1OC2OC1C1CC21       3.59878    1.681680    1.537880   3.7609   62.75 -0.2630  0.0030  0.2660   871.4211  0.115498 -457.784588 -457.778625 -457.777681 -457.814840  24.637 -1574.157155 -1583.747375 -1592.044299 -1470.115535
44869    gdb_44870               O=C1OC2OC1C1NC21       3.63070    1.697730    1.551160   3.5450   59.21 -0.2618 -0.0030  0.2588   848.3092  0.103827 -473.817258 -473.811411 -473.810467 -473.847450  23.905 -1446.053702 -1454.827533 -1462.531461 -1348.351806
44870    gdb_44871               O=C1OC2OC1C1OC21       3.65925    1.706020    1.557750   1.9653   55.15 -0.2756 -0.0139  0.2617   829.4192  0.090973 -493.697298 -493.691539 -493.690595 -493.727466  23.168 -1383.048661 -1390.989160 -1398.100092 -1292.069269
44871    gdb_44872               N=C1OC2CC1C21CC1       3.07626    1.543970    1.364620   3.1145   77.75 -0.2520  0.0313  0.2833  1006.1548  0.149609 -401.921551 -401.914495 -401.913551 -401.952827  28.901 -1784.164964 -1795.735603 -1805.811515 -1660.913412
44872    gdb_44873               N=C1OC2CC1C21CN1       3.12712    1.558530    1.379920   4.0896   74.34 -0.2495  0.0283  0.2779   980.9434  0.138323 -417.962493 -417.955607 -417.954663 -417.993642  28.000 -1661.252266 -1672.040401 -1681.523317 -1544.298394
44873    gdb_44874               N=C1OC2CC1C21CO1       3.14139    1.576810    1.391360   4.0567   70.45 -0.2542  0.0253  0.2796   960.5907  0.125652 -437.844514 -437.837746 -437.836802 -437.875598  27.216 -1599.490321 -1609.463949 -1618.353869 -1489.233224
44874    gdb_44875               O=C1CC2CC1C21CC1       2.89742    1.517880    1.352960   3.1045   79.68 -0.2288 -0.0033  0.2256  1029.8684  0.160717 -385.882626 -385.875330 -385.874386 -385.914165  29.879 -1908.343348 -1920.652564 -1931.321472 -1778.879456
44875    gdb_44876               O=C1CC2CC1C21CN1       2.95049    1.528430    1.367380   4.2361   76.11 -0.2295 -0.0061  0.2234  1005.0266  0.149517 -401.924364 -401.917243 -401.916299 -401.955763  28.957 -1785.930147 -1797.459997 -1807.535909 -1662.755778
44876    gdb_44877               O=C1CC2CC1C21CO1       2.96099    1.551720    1.382530   4.0314   72.27 -0.2367 -0.0099  0.2268   982.6320  0.136857 -421.808334 -421.801320 -421.800376 -421.839689  28.182 -1725.391216 -1736.099657 -1745.582573 -1608.926801
44877    gdb_44878               O=C1CC2NC1C21CN1       2.99349    1.537980    1.373540   3.4780   72.86 -0.2265 -0.0160  0.2104   985.5637  0.138188 -417.959508 -417.952503 -417.951558 -417.990874  28.143 -1659.379152 -1670.092613 -1679.574902 -1542.561449
44878    gdb_44879               O=C1CC2NC1C21CO1       3.00308    1.562430    1.389930   2.9340   68.99 -0.2322 -0.0208  0.2114   962.7783  0.125479 -437.843085 -437.836178 -437.835233 -437.874414  27.397 -1598.593610 -1608.480015 -1617.369307 -1488.490254
44879    gdb_44880               O=C1CC2OC1C21CC1       2.96152    1.531490    1.355000   3.1160   72.31 -0.2301 -0.0174  0.2127   997.9417  0.136330 -421.795323 -421.788160 -421.787216 -421.826879  28.615 -1717.226697 -1727.841639 -1737.324555 -1600.888411
44880    gdb_44881               O=C1CC2OC1C21CN1       3.01510    1.541270    1.368430   3.8346   68.86 -0.2333 -0.0216  0.2117   973.6866  0.125081 -437.836033 -437.829043 -437.828099 -437.867450  27.702 -1594.168417 -1604.002738 -1612.892658 -1484.120281
44881    gdb_44882               O=C1CC2OC1C21CO1       3.02470    1.563540    1.383750   3.1609   65.07 -0.2394 -0.0271  0.2122   951.4838  0.112389 -457.719254 -457.712366 -457.711421 -457.750637  26.933 -1533.159482 -1542.169256 -1550.465552 -1429.827575
44882    gdb_44883               O=C1CN2CC1C21CC1       3.03037    1.544380    1.385850   2.1437   75.89 -0.2171 -0.0113  0.2058   995.5117  0.149004 -401.909875 -401.902749 -401.901805 -401.941224  29.073 -1776.838169 -1788.364882 -1798.440794 -1653.632425
44883    gdb_44884               O=C1NC2CC1C21CC1       2.93725    1.570790    1.360640   3.7825   76.06 -0.2351  0.0206  0.2557  1002.1970  0.149711 -401.939602 -401.932465 -401.931520 -401.970904  29.277 -1795.492129 -1807.011939 -1817.087224 -1672.256892
44884    gdb_44885               O=C1NC2CC1C21CN1       2.98961    1.581630    1.374410   4.8020   72.63 -0.2351  0.0177  0.2528   978.0438  0.138415 -417.980777 -417.973797 -417.972853 -418.011959  28.411 -1672.725641 -1683.454790 -1692.937706 -1555.792476
44885    gdb_44886               O=C1NC2CC1C21CO1       2.99260    1.609630    1.390910   4.5313   68.79 -0.2410  0.0155  0.2565   955.4731  0.125814 -437.864724 -437.857865 -437.856921 -437.895847  27.590 -1612.172277 -1622.088802 -1630.978722 -1501.939654
44886    gdb_44887               O=C1OC2CC1C21CC1       3.10055    1.545140    1.364260   4.4514   72.32 -0.2577  0.0137  0.2714   986.9653  0.137496 -421.823029 -421.816125 -421.815181 -421.854236  27.915 -1734.612461 -1745.389928 -1754.872844 -1618.055174
44887    gdb_44888               O=C1OC2CC1C21CN1       3.14650    1.563050    1.380690   5.1689   68.92 -0.2546  0.0103  0.2649   961.2252  0.126211 -437.864113 -437.857379 -437.856434 -437.895195  27.015 -1611.788869 -1621.783833 -1630.673125 -1501.530518
44888    gdb_44889               O=C1OC2CC1C21CO1       3.16876    1.578210    1.391390   5.4549   65.10 -0.2662  0.0066  0.2728   941.4682  0.113531 -457.745683 -457.739066 -457.738122 -457.776698  26.229 -1549.743917 -1558.923746 -1567.220670 -1446.181087
44889    gdb_44890                N=C1OC2CC1C2C#C       4.30854    1.182480    1.119490   2.6057   77.40 -0.2548  0.0097  0.2645  1098.7223  0.125207 -400.703056 -400.695808 -400.694864 -400.734643  28.913 -1647.400005 -1657.073056 -1665.962976 -1537.714570
44890    gdb_44891                N=C1OC2CC1C2C#N       4.32187    1.189450    1.126170   2.3007   71.76 -0.2783 -0.0097  0.2686  1069.2625  0.114864 -416.808666 -416.801774 -416.800830 -416.840082  26.849 -1565.067059 -1574.074324 -1582.371248 -1461.651694
44891    gdb_44892                O=C1CC2CC1C2C#C       3.93730    1.180710    1.099410   2.6985   79.17 -0.2381 -0.0144  0.2238  1123.5808  0.136465 -384.663317 -384.655840 -384.654896 -384.695155  29.831 -1771.067596 -1781.486128 -1790.969044 -1655.162292
44892    gdb_44893                O=C1CC2CC1C2C#N       3.95629    1.186620    1.105310   2.7725   73.47 -0.2557 -0.0309  0.2247  1094.4100  0.126196 -400.769949 -400.762832 -400.761888 -400.801615  27.738 -1689.375965 -1699.131220 -1708.021140 -1579.740102
44893    gdb_44894                O=C1CC2NC1C2C#C       4.02984    1.183340    1.100220   2.0046   76.07 -0.2323 -0.0237  0.2086  1108.1097  0.125006 -400.698988 -400.691594 -400.690650 -400.730837  29.090 -1644.847299 -1654.428734 -1663.318654 -1535.326270
44894    gdb_44895                O=C1CC2NC1C2C#N       4.06088    1.188770    1.105510   3.6195   70.40 -0.2496 -0.0404  0.2092  1079.0538  0.114757 -416.805415 -416.798385 -416.797441 -416.837073  26.996 -1563.027028 -1571.947696 -1580.244620 -1459.763519
44895    gdb_44896                O=C1CC2OC1C2C#C       4.10964    1.190170    1.104500   2.5604   71.84 -0.2399 -0.0293  0.2106  1091.3109  0.111845 -420.575877 -420.568502 -420.567558 -420.607767  28.628 -1579.864977 -1588.569781 -1596.866705 -1477.107240
44896    gdb_44897                O=C1CC2OC1C2C#N       4.13231    1.195520    1.109520   3.1416   66.31 -0.2582 -0.0466  0.2115  1062.9183  0.101541 -436.681040 -436.674027 -436.673083 -436.712738  26.560 -1497.251534 -1505.294317 -1512.998245 -1400.750690
44897    gdb_44898                O=C1CN2CC1C2C#C       4.09895    1.199550    1.116720   1.7811   75.53 -0.2254 -0.0223  0.2031  1093.5648  0.124733 -400.685878 -400.678558 -400.677614 -400.717572  28.983 -1636.620656 -1646.248526 -1655.138446 -1527.002363
44898    gdb_44899                O=C1CN2CC1C2C#N       4.12364    1.204710    1.122400   2.1938   69.85 -0.2450 -0.0400  0.2050  1065.2406  0.114361 -416.790375 -416.783400 -416.782456 -416.821900  26.962 -1553.589292 -1562.544473 -1570.841397 -1450.242325
44899    gdb_44900                O=C1NC2CC1C2C#C       4.33936    1.160870    1.101200   3.4275   75.49 -0.2457  0.0072  0.2529  1104.6705  0.125266 -400.720683 -400.713309 -400.712365 -400.752325  29.389 -1658.461106 -1668.055091 -1676.945011 -1548.810184
44900    gdb_44901                O=C1NC2CC1C2C#N       4.35176    1.167500    1.107540   3.0912   69.94 -0.2626 -0.0107  0.2519  1075.1887  0.114935 -416.826852 -416.819823 -416.818879 -416.858333  27.340 -1576.478938 -1585.400233 -1593.697157 -1473.104360
44901    gdb_44902                O=C1OC2CC1C2C#C       4.34893    1.180050    1.119170   3.9881   71.62 -0.2642 -0.0055  0.2588  1078.7828  0.113101 -420.603950 -420.596857 -420.595913 -420.635471  27.906 -1597.481037 -1606.362799 -1614.659723 -1494.491750
44902    gdb_44903                O=C1OC2CC1C2C#N       4.36673    1.186530    1.125680   1.4842   66.13 -0.2872 -0.0251  0.2621  1049.5943  0.102732 -436.708644 -436.701897 -436.700953 -436.739998  25.868 -1514.573293 -1522.782993 -1530.486921 -1417.856586
44903    gdb_44904                N=C1OC2CC1C=CC2       2.76672    1.767940    1.543610   3.1535   77.21 -0.2466  0.0051  0.2517   939.7856  0.151654 -401.986578 -401.979873 -401.978928 -402.017420  27.829 -1824.969992 -1836.760886 -1846.836171 -1701.446100
44904    gdb_44905                N=C1OC2CC1N=CO2       2.97299    1.849480    1.621810   3.2076   65.35 -0.2693 -0.0045  0.2649   859.0556  0.116485 -453.973925 -453.967709 -453.966765 -454.004461  25.051 -1532.092716 -1541.523549 -1549.820473 -1427.869119
44905    gdb_44906                N=C1OC2CC=CC1O2       2.89727    1.812560    1.565500   2.6074   69.79 -0.2570 -0.0074  0.2496   897.2507  0.127340 -437.909222 -437.902725 -437.901781 -437.939965  26.410 -1640.095173 -1650.238856 -1659.128776 -1529.624096
44906    gdb_44907                O=C1CC2CC1C=CC2       2.67055    1.710410    1.477430   2.9782   79.65 -0.2261 -0.0133  0.2129   974.7319  0.162506 -385.941115 -385.934122 -385.933178 -385.972306  28.921 -1945.045722 -1957.545073 -1968.213981 -1815.363457
44907    gdb_44908                O=C1CC2CC1N=CO2       2.84692    1.786790    1.554380   3.6036   68.12 -0.2415 -0.0263  0.2152   893.1237  0.127278 -437.925722 -437.919176 -437.918232 -437.956621  26.290 -1650.449071 -1660.562006 -1669.451926 -1540.075886
44908    gdb_44909                O=C1CC2CC=CC1N2       2.75917    1.721010    1.483820   2.3025   76.28 -0.2177 -0.0180  0.1997   952.3796  0.151178 -401.978718 -401.971836 -401.970892 -402.009860  28.271 -1820.037771 -1831.717596 -1841.793508 -1696.702132
44909    gdb_44910                O=C1CC2CC=CC1O2       2.79985    1.746480    1.493310   2.6534   72.54 -0.2320 -0.0234  0.2086   933.1130  0.138219 -421.860576 -421.853770 -421.852826 -421.891699  27.578 -1758.173541 -1769.012504 -1778.495420 -1641.563544
44910    gdb_44911                O=C1CN2CC1C=CC2       2.74597    1.765130    1.509740   2.4098   76.11 -0.2129 -0.0173  0.1956   940.4675  0.150854 -401.969770 -401.962952 -401.962008 -402.000786  28.058 -1814.422821 -1826.142806 -1836.218718 -1691.008116
44911    gdb_44912                O=C1NC2CC1C=CC2       2.72236    1.756090    1.532160   3.8001   75.89 -0.2294  0.0056  0.2351   940.5041  0.151913 -402.009278 -402.002495 -402.001551 -402.040146  28.192 -1839.214446 -1850.956395 -1861.032307 -1715.706870
44912    gdb_44913                O=C1OC2CC1C=CC2       2.76195    1.781620    1.557950   4.3106   72.01 -0.2470 -0.0054  0.2417   918.1555  0.139514 -421.888866 -421.882312 -421.881368 -421.919625  26.867 -1775.925771 -1786.922866 -1796.405782 -1659.087360
44913    gdb_44914                O=C1OC2CC1N=CO2       2.97466    1.860650    1.637730   4.0415   60.29 -0.2703 -0.0176  0.2527   838.1414  0.104331 -473.874618 -473.868550 -473.867606 -473.905070  24.100 -1482.047619 -1490.682770 -1498.386698 -1384.508875
44914    gdb_44915                O=C1OC2CC=CC1O2       2.88687    1.828710    1.581490   3.5528   64.70 -0.2594 -0.0186  0.2408   875.4340  0.115166 -457.810296 -457.803951 -457.803006 -457.840952  25.454 -1590.289156 -1599.639668 -1607.935964 -1486.501050
44915    gdb_44916                N=C1NC2CC1OC2=N       3.13769    1.525260    1.503650   1.9703   71.66 -0.2451  0.0039  0.2490   941.7021  0.128341 -434.087296 -434.080668 -434.079724 -434.118222  27.021 -1590.963101 -1601.023953 -1609.913873 -1480.246668
44916    gdb_44917                N=C1NC2CC1OC2=O       3.16120    1.525970    1.503950   3.6118   66.34 -0.2483 -0.0092  0.2391   922.9582  0.116099 -453.986709 -453.980213 -453.979269 -454.017573  26.115 -1540.114791 -1549.369922 -1557.666846 -1436.097017
44917    gdb_44918                N=C1OC2CC1CC2=O       3.12530    1.481060    1.459830   2.5917   69.56 -0.2481 -0.0356  0.2125   954.7448  0.126723 -437.925687 -437.918950 -437.918006 -437.956875  26.986 -1650.427109 -1660.420189 -1669.310109 -1540.235273
44918    gdb_44919                N=C1OC2CC1NC2=O       3.15812    1.526250    1.502170   2.7018   66.25 -0.2517 -0.0060  0.2457   923.1103  0.116060 -453.988508 -453.981997 -453.981052 -454.019385  26.191 -1541.243680 -1550.489398 -1558.785694 -1437.234063
44919    gdb_44920                N=C1OC2CC1OC2=N       3.27222    1.514580    1.513650   2.5683   67.91 -0.2711 -0.0008  0.2703   925.0103  0.115689 -453.965562 -453.959105 -453.958161 -453.996421  25.918 -1526.844859 -1536.124462 -1544.421386 -1422.823947
44920    gdb_44921                N=C1OC2CC1OC2=O       3.29102    1.516800    1.514890   3.8318   62.56 -0.2724 -0.0176  0.2547   906.0488  0.103467 -473.864342 -473.858021 -473.857077 -473.895138  24.992 -1475.599336 -1484.075728 -1491.779656 -1378.276455
44921    gdb_44922                N=C1OC2OC1CC2=O       3.21854    1.515120    1.488810   1.0090   61.94 -0.2567 -0.0430  0.2136   913.1026  0.102584 -473.847760 -473.841242 -473.840298 -473.878834  25.516 -1465.193982 -1473.546754 -1481.250682 -1368.045549
44922    gdb_44923                O=C1CC2CC1CC2=O       2.99272    1.437940    1.413190   2.5566   71.23 -0.2475 -0.0307  0.2168   985.7899  0.137721 -421.885504 -421.878500 -421.877556 -421.917023  28.029 -1773.816086 -1784.530802 -1794.013718 -1657.454582
44923    gdb_44924                O=C1CC2CC1NC2=O       3.00438    1.484010    1.471990   2.6913   68.20 -0.2396 -0.0282  0.2114   950.3033  0.127113 -437.949976 -437.943194 -437.942250 -437.981159  27.241 -1665.668675 -1675.633518 -1684.523438 -1555.473702
44924    gdb_44925                O=C1CC2CC1OC2=O       3.14705    1.481690    1.463900   3.9494   64.27 -0.2577 -0.0419  0.2158   935.1440  0.114554 -457.825988 -457.819395 -457.818451 -457.857105  26.033 -1600.136027 -1609.330917 -1617.627841 -1496.637203
44925    gdb_44926                O=C1CC2NC1CC2=O       3.03714    1.456520    1.426210   2.0898   67.72 -0.2360 -0.0375  0.1985   963.0283  0.126253 -437.922793 -437.915889 -437.914945 -437.954271  27.395 -1648.611098 -1658.499384 -1667.389304 -1538.601240
44926    gdb_44927                O=C1CC2OC1CC2=O       3.04614    1.474020    1.443260   0.9519   63.96 -0.2463 -0.0449  0.2014   944.0619  0.113287 -457.802370 -457.795537 -457.794592 -457.833832  26.755 -1585.315520 -1594.359807 -1602.656103 -1482.033186
44927    gdb_44928                O=C1CC2OC1OC2=O       3.23494    1.516280    1.493540   2.6417   56.82 -0.2653 -0.0503  0.2151   893.8104  0.090353 -493.746359 -493.739983 -493.739039 -493.777363  24.588 -1413.834880 -1421.388206 -1428.499138 -1323.380085
44928    gdb_44929                O=C1NC2CC1NC2=O       3.03621    1.541070    1.500290   2.4300   64.67 -0.2413 -0.0094  0.2319   919.3481  0.116424 -454.011435 -454.004870 -454.003925 -454.042331  26.448 -1555.630579 -1564.842411 -1573.138708 -1451.632885
44929    gdb_44930                O=C1NC2CC1OC2=O       3.18241    1.525890    1.501560   3.8895   61.00 -0.2599 -0.0185  0.2414   904.8229  0.103788 -473.887444 -473.881053 -473.880109 -473.918267  25.318 -1490.096049 -1498.528515 -1506.232443 -1392.790111
44930    gdb_44931                O=C1OC2CC1OC2=O       3.31435    1.518300    1.514600   4.4491   57.31 -0.2862 -0.0294  0.2568   887.4605  0.091255 -493.762533 -493.756352 -493.755408 -493.793262  24.062 -1423.984211 -1431.659901 -1438.770833 -1333.356851
44931    gdb_44932                N=C1OC2CC1CC=C2       2.64977    1.819370    1.563900   2.9733   76.37 -0.2483 -0.0020  0.2463   934.4074  0.151687 -401.983980 -401.977258 -401.976314 -402.014892  27.816 -1823.339724 -1835.119950 -1845.195862 -1699.859758
44932    gdb_44933                N=C1OC2OC1CC=C2       2.73825    1.877740    1.602070   2.2984   68.75 -0.2558 -0.0101  0.2457   889.0774  0.127389 -437.907361 -437.900858 -437.899914 -437.938152  26.404 -1638.927379 -1649.067297 -1657.957217 -1528.486422
44933    gdb_44934                O=C1CC2CC1CC=C2       2.50506    1.800650    1.516790   2.6951   78.80 -0.2334 -0.0133  0.2200   964.1076  0.162551 -385.939365 -385.932381 -385.931437 -385.970579  28.874 -1943.947581 -1956.452580 -1967.121488 -1814.279749
44934    gdb_44935                O=C1CC2CC1OC=N2       2.76805    1.828660    1.564260   2.2834   67.71 -0.2479 -0.0382  0.2097   891.0645  0.127196 -437.921988 -437.915394 -437.914450 -437.952997  26.330 -1648.105953 -1658.188767 -1667.078687 -1537.801793
44935    gdb_44936                O=C1CC2NC1CC=C2       2.54980    1.825150    1.534800   1.9346   75.27 -0.2193 -0.0173  0.2020   940.1334  0.151162 -401.976938 -401.970068 -401.969124 -402.008078  28.236 -1818.920805 -1830.608160 -1840.684072 -1695.583911
44936    gdb_44937                O=C1CC2OC1CC=C2       2.57855    1.860780    1.553300   2.0060   71.61 -0.2362 -0.0226  0.2135   918.5119  0.138228 -421.859617 -421.852838 -421.851894 -421.890698  27.531 -1757.571760 -1768.427666 -1777.910582 -1640.935407
44937    gdb_44938                O=C1NC2CC1CC=C2       2.61413    1.810260    1.555430   3.5151   75.01 -0.2332  0.0004  0.2336   933.9379  0.152049 -402.006070 -401.999316 -401.998372 -402.036949  28.057 -1837.201397 -1848.961544 -1859.037456 -1713.700724
44938    gdb_44939                O=C1OC2CC1CC=C2       2.66864    1.821970    1.569360   4.3094   71.19 -0.2588 -0.0088  0.2500   915.1212  0.139505 -421.885305 -421.878723 -421.877779 -421.916135  26.882 -1773.691212 -1784.670737 -1794.153653 -1656.897354
44939    gdb_44940                O=C1OC2OC1CC=C2       2.76025    1.878330    1.606080   3.4660   63.74 -0.2621 -0.0181  0.2440   870.5176  0.115176 -457.807467 -457.801103 -457.800159 -457.838175  25.473 -1588.513933 -1597.852522 -1606.149446 -1484.758458
44940    gdb_44941                 N=C1OC2CC1CCC2       2.49569    1.752620    1.560860   3.0946   78.47 -0.2538  0.0326  0.2863   978.4884  0.175767 -403.195563 -403.188536 -403.187592 -403.226705  29.238 -1955.767340 -1969.133282 -1980.395186 -1819.060740
44941    gdb_44942                 N=C1OC2CC1CCO2       2.64562    1.774020    1.596180   2.0015   71.25 -0.2643  0.0223  0.2866   928.2038  0.151902 -439.118739 -439.112007 -439.111063 -439.149670  27.639 -1771.226356 -1782.999680 -1793.075592 -1647.502289
44942    gdb_44943                 N=C1OC2CC1COC2       2.59853    1.799820    1.610750   3.3995   71.96 -0.2573  0.0282  0.2855   926.9468  0.151573 -439.109518 -439.102741 -439.101797 -439.140501  27.632 -1765.440096 -1777.185182 -1787.261094 -1641.748659
44943    gdb_44944                 N=C1OC2CC1NCC2       2.54429    1.793470    1.590990   2.3812   75.35 -0.2268  0.0266  0.2534   947.7084  0.164544 -419.232319 -419.225426 -419.224482 -419.263335  28.585 -1830.227890 -1842.788738 -1853.457646 -1699.819597
44944    gdb_44945                 N=C1OC2CC1OCC2       2.58181    1.815700    1.603550   3.3418   71.90 -0.2515  0.0136  0.2651   927.2680  0.151553 -439.108353 -439.101570 -439.100625 -439.139315  27.816 -1764.709048 -1776.450369 -1786.525653 -1641.004433
44945    gdb_44946                 N=C1OC2CCCC1O2       2.59915    1.799760    1.586400   2.5067   71.10 -0.2634  0.0225  0.2859   934.0239  0.151495 -439.122132 -439.115312 -439.114368 -439.153167  27.844 -1773.355494 -1785.073597 -1795.149509 -1649.696688
44946    gdb_44947                 N=C1OC2CNCC1O2       2.65963    1.838870    1.619210   3.0434   68.20 -0.2348  0.0264  0.2612   904.5261  0.140000 -455.156294 -455.149604 -455.148659 -455.187177  27.205 -1646.188285 -1657.098784 -1666.581073 -1528.811472
44947    gdb_44948                 N=C1OC2COCC1O2       2.70678    1.847390    1.636520   2.1465   64.61 -0.2577  0.0179  0.2756   883.4929  0.127297 -475.033509 -475.026953 -475.026009 -475.064363  26.226 -1581.410531 -1591.516564 -1600.406484 -1470.753084
44948    gdb_44949                 O=C1CC2CC1CCC2       2.39689    1.714060    1.498120   2.8705   80.43 -0.2303 -0.0106  0.2197  1011.7849  0.186420 -387.147394 -387.140098 -387.139154 -387.178823  30.379 -2074.145031 -2088.231353 -2100.086253 -1931.241151
44949    gdb_44950                 O=C1CC2CC1CCO2       2.53613    1.725220    1.530140   1.8419   73.58 -0.2359 -0.0182  0.2176   961.8388  0.162323 -423.064611 -423.057571 -423.056627 -423.095854  28.945 -1885.864720 -1898.333952 -1909.002860 -1755.959062
44950    gdb_44951                 O=C1CC2CC1COC2       2.51707    1.751550    1.547390   3.3575   73.89 -0.2340 -0.0132  0.2208   958.7020  0.162384 -423.064570 -423.057529 -423.056585 -423.095864  28.745 -1885.838993 -1898.307596 -1908.976504 -1755.965337
44951    gdb_44952                 O=C1CC2CC1OCC2       2.47938    1.770420    1.534650   3.3384   73.72 -0.2271 -0.0277  0.1994   961.7768  0.162220 -423.059325 -423.052238 -423.051293 -423.090642  28.993 -1882.547708 -1894.987446 -1905.655727 -1752.688485
44952    gdb_44953                 O=C1CC2CC1OCO2       2.63471    1.783300    1.570050   2.3085   66.58 -0.2367 -0.0366  0.2001   911.8346  0.138297 -458.981758 -458.974972 -458.974028 -459.012835  27.429 -1697.540484 -1708.391370 -1717.874286 -1580.645598
44953    gdb_44954                 O=C1CC2CCCC1O2       2.48838    1.759620    1.521680   2.3804   73.34 -0.2334 -0.0203  0.2131   967.2266  0.162188 -423.070445 -423.063335 -423.062391 -423.101799  29.063 -1889.525608 -1901.950914 -1912.619822 -1759.689603
44954    gdb_44955                 O=C1CC2CCOC1O2       2.60105    1.811370    1.554840   3.2897   66.31 -0.2372 -0.0325  0.2047   918.3648  0.138364 -458.988998 -458.982160 -458.981216 -459.020195  27.438 -1702.083650 -1712.901905 -1722.384821 -1585.264064
44955    gdb_44956                 O=C1CC2COCC1N2       2.57844    1.768150    1.556400   2.7563   70.42 -0.2228 -0.0173  0.2054   935.9383  0.151158 -439.104022 -439.097101 -439.096157 -439.135252  28.088 -1761.991306 -1773.646031 -1783.721943 -1638.454864
44956    gdb_44957                 O=C1CC2COCC1O2       2.60757    1.801140    1.573100   2.3546   66.86 -0.2350 -0.0226  0.2125   914.7265  0.138129 -458.985304 -458.978458 -458.977513 -459.016496  27.422 -1699.765631 -1710.578866 -1720.061155 -1582.942908
44957    gdb_44958                 O=C1CC2OC1CCO2       2.63200    1.777470    1.560810   1.0197   66.17 -0.2419 -0.0288  0.2131   916.5396  0.138331 -458.992406 -458.985611 -458.984666 -459.023520  27.418 -1704.222200 -1715.067438 -1724.549727 -1587.350531
44958    gdb_44959                 O=C1CN2CC1CCC2       2.46366    1.761620    1.526820   2.3751   76.93 -0.2092 -0.0159  0.1933   978.7764  0.174834 -403.176200 -403.169069 -403.168125 -403.207485  29.507 -1943.616884 -1956.917564 -1968.179468 -1807.000017
44959    gdb_44960                 O=C1CN2CC1NCC2       2.51443    1.797730    1.554920   1.6002   73.90 -0.2005 -0.0214  0.1791   948.9021  0.163481 -419.211644 -419.204596 -419.203652 -419.242874  28.931 -1817.254141 -1829.717725 -1840.386633 -1686.980135
44960    gdb_44961                 O=C1CN2CC1OCC2       2.54849    1.817140    1.563670   2.3172   70.30 -0.2084 -0.0336  0.1748   929.8232  0.150525 -439.086529 -439.079599 -439.078655 -439.117699  28.143 -1751.014291 -1762.663368 -1772.739280 -1627.440199
44961    gdb_44962                 O=C1NC2CC1CCC2       2.46717    1.741400    1.545720   3.7323   77.15 -0.2327  0.0336  0.2663   979.4683  0.175904 -403.217570 -403.210446 -403.209502 -403.248768  29.635 -1969.576931 -1982.882004 -1994.143908 -1832.905471
44962    gdb_44963                 O=C1NC2CC1COC2       2.56751    1.794480    1.601360   3.9781   70.64 -0.2379  0.0281  0.2660   925.8376  0.151902 -439.132257 -439.125434 -439.124489 -439.163227  27.928 -1779.709023 -1791.425243 -1801.500528 -1656.009429
44963    gdb_44964                 O=C1NC2CC1OCC2       2.55564    1.798850    1.586340   4.2841   70.53 -0.2304  0.0155  0.2459   929.2883  0.151728 -439.129284 -439.122390 -439.121446 -439.160325  28.237 -1777.843439 -1789.515106 -1799.591018 -1654.188398
44964    gdb_44965                 O=C1OC2CC1CCC2       2.50067    1.762580    1.570840   4.2994   73.27 -0.2583  0.0158  0.2741   957.9358  0.163631 -423.097208 -423.090326 -423.089382 -423.128276  28.281 -1906.319631 -1918.888009 -1929.556917 -1776.304159
44965    gdb_44966                 O=C1OC2CC1CCO2       2.65020    1.783580    1.606500   3.6045   66.14 -0.2674  0.0045  0.2719   907.9379  0.139716 -459.019314 -459.012716 -459.011772 -459.050182  26.715 -1721.107212 -1732.076070 -1741.558986 -1604.081176
44966    gdb_44967                 O=C1OC2CC1COC2       2.60174    1.812540    1.623150   4.6609   66.80 -0.2627  0.0109  0.2736   906.1382  0.139408 -459.010759 -459.004122 -459.003178 -459.041675  26.696 -1715.738873 -1726.683257 -1736.166173 -1598.742957
44967    gdb_44968                 O=C1OC2CC1NCC2       2.55153    1.800960    1.600900   3.4690   70.20 -0.2278  0.0100  0.2377   927.6560  0.152372 -439.133106 -439.126341 -439.125397 -439.164068  27.673 -1780.241778 -1791.994394 -1802.070306 -1656.537164
44968    gdb_44969                 O=C1OC2CC1OCC2       2.58546    1.823590    1.613850   4.1487   66.66 -0.2502 -0.0036  0.2467   907.5127  0.139392 -459.008365 -459.001709 -459.000764 -459.039275  26.901 -1714.236616 -1725.169078 -1734.651367 -1597.236936
44969    gdb_44970                 O=C1OC2CCCC1O2       2.60246    1.811000    1.597490   3.5112   66.07 -0.2628  0.0045  0.2673   913.4208  0.139276 -459.022708 -459.016027 -459.015083 -459.053674  26.914 -1723.236978 -1734.153752 -1743.636668 -1606.272438
44970    gdb_44971                 O=C1OC2CNCC1O2       2.65426    1.858080    1.637100   4.2095   63.19 -0.2416  0.0091  0.2507   882.4287  0.127809 -475.057102 -475.050558 -475.049613 -475.087911  26.266 -1596.215351 -1606.328914 -1615.218206 -1485.529666
44971    gdb_44972                 O=C1OC2COCC1O2       2.70700    1.862870    1.651730   3.4241   59.62 -0.2624 -0.0006  0.2618   862.2905  0.115093 -494.933621 -494.927210 -494.926266 -494.964399  25.292 -1531.000851 -1540.309319 -1548.606243 -1427.033277
44972    gdb_44973              N=C1CC2(CC2O1)C#C       3.85166    1.209440    1.047350   2.4453   77.15 -0.2476  0.0177  0.2653  1135.1918  0.124008 -400.719827 -400.712036 -400.711092 -400.752178  30.369 -1657.923959 -1667.256272 -1676.146192 -1548.717940
44973    gdb_44974              N=C1CC2(CC2O1)C#N       3.86085    1.215400    1.052490   2.8874   71.66 -0.2730  0.0020  0.2750  1106.7605  0.113807 -416.825622 -416.818211 -416.817267 -416.857794  28.185 -1575.707102 -1584.388689 -1592.685613 -1472.766133
44974    gdb_44975              N=C1CC2CC2(O1)C#C       3.38187    1.312430    1.093100   2.8046   77.59 -0.2453  0.0182  0.2634  1109.0611  0.123913 -400.718917 -400.711154 -400.710210 -400.751229  30.322 -1657.352925 -1666.702810 -1675.592730 -1548.122434
44975    gdb_44976              N=C1CC2CC2(O1)C#N       3.39007    1.318970    1.098270   3.4591   71.98 -0.2720  0.0008  0.2728  1081.9489  0.113556 -416.822853 -416.815440 -416.814496 -416.855018  28.253 -1573.969530 -1582.649862 -1590.946786 -1471.024168
44976    gdb_44977              N=C1NC2(CC2O1)C#C       3.55702    1.304330    1.085840   3.2190   74.40 -0.2236  0.0180  0.2416  1091.9695  0.112045 -416.769795 -416.761892 -416.760947 -416.802142  30.534 -1540.675157 -1549.048010 -1557.344306 -1437.844002
44977    gdb_44978              N=C1NC2(CC2O1)C#N       3.83951    1.270140    1.085630   3.3395   68.56 -0.2506  0.0017  0.2523  1068.1720  0.102201 -432.874437 -432.867140 -432.866196 -432.906284  27.958 -1457.734782 -1465.598725 -1473.302653 -1360.967247
44978    gdb_44979              N=C1OC2CC2(O1)C#C       3.67449    1.329620    1.111750   4.0612   70.33 -0.2495  0.0077  0.2573  1061.1026  0.099855 -436.643252 -436.635828 -436.634884 -436.675221  28.674 -1473.539224 -1481.324101 -1489.028029 -1377.208435
44979    gdb_44980              N=C1OC2CC2(O1)C#N       3.68603    1.335830    1.117590   4.5104   64.94 -0.2733 -0.0148  0.2584  1034.1253  0.089455 -452.744955 -452.737884 -452.736939 -452.776750  26.631 -1388.754601 -1395.871808 -1402.982112 -1298.691999
44980    gdb_44981              O=C1CC2(CC2N1)C#C       3.74612    1.203620    1.037520   3.2698   76.09 -0.2434  0.0210  0.2645  1136.7672  0.124423 -400.747442 -400.739596 -400.738651 -400.779724  30.713 -1675.252620 -1684.550421 -1693.439713 -1566.003303
44981    gdb_44982              O=C1CC2(CC2N1)C#N       3.75411    1.209460    1.042320   3.5519   70.64 -0.2630  0.0054  0.2684  1108.6698  0.114230 -416.853665 -416.846192 -416.845247 -416.885778  28.539 -1593.304337 -1601.947018 -1610.243315 -1490.326345
44982    gdb_44983              O=C1CC2(CC2O1)C#C       3.81810    1.213850    1.047280   3.5977   71.90 -0.2581  0.0011  0.2592  1114.4846  0.111842 -420.622195 -420.614591 -420.613647 -420.654344  29.397 -1608.929938 -1617.491044 -1625.787968 -1506.334727
44983    gdb_44984              O=C1CC2(CC2O1)C#N       3.82673    1.219900    1.052110   2.2925   66.57 -0.2942 -0.0154  0.2788  1086.4346  0.101646 -436.727284 -436.720065 -436.719121 -436.759240  27.214 -1526.270060 -1534.183576 -1541.887504 -1429.931114
44984    gdb_44985              O=C1CC2CC2(C1)C#C       3.60822    1.186310    1.027440   2.2763   79.34 -0.2450 -0.0239  0.2211  1164.7501  0.135082 -384.680557 -384.672536 -384.671592 -384.713130  31.383 -1781.885852 -1791.963019 -1801.445935 -1666.441766
44985    gdb_44986              O=C1CC2CC2(C1)C#N       3.60993    1.192130    1.031780   2.8633   73.71 -0.2628 -0.0386  0.2241  1136.6308  0.124964 -400.787537 -400.779905 -400.778961 -400.819923  29.171 -1700.412593 -1709.844681 -1718.734601 -1591.228537
44986    gdb_44987              O=C1CC2CC2(N1)C#C       3.43163    1.261550    1.059830   3.3525   76.58 -0.2378  0.0197  0.2576  1125.5432  0.124379 -400.747125 -400.739282 -400.738337 -400.779429  30.708 -1675.053699 -1684.353383 -1693.242675 -1565.818188
44987    gdb_44988              O=C1CC2CC2(O1)C#C       3.36466    1.320330    1.095420   4.1540   72.48 -0.2567  0.0026  0.2593  1087.9528  0.111764 -420.621201 -420.613628 -420.612684 -420.653312  29.338 -1608.306195 -1616.886753 -1625.183677 -1505.687138
44988    gdb_44989              O=C1CC2CC2(O1)C#N       3.37959    1.325570    1.100420   4.8509   66.97 -0.2938 -0.0157  0.2781  1061.2467  0.101396 -436.724365 -436.717139 -436.716195 -436.756319  27.285 -1524.438362 -1532.347485 -1540.051413 -1428.098160
44989    gdb_44990              O=C1CC2NC2(C1)C#C       3.78658    1.189190    1.025850   3.5141   76.27 -0.2452 -0.0201  0.2251  1145.6971  0.123720 -400.723386 -400.715518 -400.714573 -400.755872  30.529 -1660.157263 -1669.441259 -1678.330551 -1551.035958
44990    gdb_44991              O=C1CC2NC2(C1)C#N       3.78302    1.195030    1.030720   2.4236   70.75 -0.2626 -0.0355  0.2272  1117.6963  0.113421 -416.828093 -416.820588 -416.819644 -416.860412  28.416 -1577.257677 -1585.880278 -1594.177202 -1474.408952
44991    gdb_44992              O=C1CC2OC2(C1)C#C       3.86501    1.195370    1.025220   2.7590   72.17 -0.2533 -0.0272  0.2261  1130.1358  0.110769 -420.604607 -420.596819 -420.595875 -420.637093  29.795 -1597.893310 -1606.338954 -1614.635878 -1495.509569
44992    gdb_44993              O=C1CC2OC2(C1)C#N       3.86388    1.200230    1.029010   2.5718   66.73 -0.2712 -0.0433  0.2278  1103.0691  0.100391 -436.707646 -436.700204 -436.699260 -436.739962  27.768 -1513.947039 -1521.720620 -1529.424548 -1417.833995
44993    gdb_44994              O=C1CN2CC2(C1)C#C       3.66478    1.217470    1.046800   1.5797   75.83 -0.2381 -0.0316  0.2066  1132.1110  0.123134 -400.712287 -400.704417 -400.703472 -400.744754  30.505 -1653.192541 -1662.475281 -1671.364574 -1544.059313
44994    gdb_44995              O=C1CN2CC2(C1)C#N       3.66932    1.222920    1.051610   2.8923   70.24 -0.2581 -0.0470  0.2111  1104.5925  0.112892 -416.817270 -416.809766 -416.808821 -416.849554  28.393 -1570.466147 -1579.089375 -1587.385672 -1467.595459
44995    gdb_44996              O=C1NC2(CC2O1)C#C       3.77533    1.273680    1.079770   4.4736   68.76 -0.2513  0.0167  0.2679  1075.1992  0.100433 -436.678372 -436.670808 -436.669864 -436.710416  29.077 -1495.577340 -1503.274366 -1510.978294 -1399.293614
44996    gdb_44997              O=C1NC2CC2(N1)C#C       3.73599    1.261320    1.074200   3.6972   72.40 -0.2413  0.0256  0.2669  1094.3366  0.113007 -416.802130 -416.794355 -416.793411 -416.834182  30.412 -1560.965661 -1569.418834 -1577.715758 -1457.949391
44997    gdb_44998              O=C1NC2CC2(O1)C#C       3.62168    1.321950    1.106550   4.7729   68.85 -0.2565  0.0139  0.2704  1059.5105  0.100456 -436.677668 -436.670165 -436.669221 -436.709591  28.973 -1495.135574 -1502.870877 -1510.574805 -1398.775919
44998    gdb_44999              O=C1NC2CC2(O1)C#N       3.63240    1.327980    1.111540   5.4130   63.49 -0.2796 -0.0085  0.2711  1032.9945  0.090006 -452.780169 -452.772972 -452.772028 -452.811987  27.002 -1410.851703 -1417.889843 -1425.000775 -1320.803534
44999    gdb_45000              O=C1OC2CC2(O1)C#C       3.68035    1.333430    1.113320   4.8576   65.13 -0.2696  0.0014  0.2710  1039.9417  0.088049 -456.551642 -456.544457 -456.543513 -456.583395  27.418 -1428.324063 -1435.370362 -1442.481294 -1338.595296
45000    gdb_45001              O=C1OC2CC2(O1)C#N       3.69704    1.338780    1.118530   4.0812   59.87 -0.3068 -0.0221  0.2848  1013.4574  0.077641 -472.652467 -472.645631 -472.644686 -472.684046  25.390 -1342.988487 -1349.364606 -1355.881914 -1259.527907
45001    gdb_45002              N=C1CC(=O)C2CC2O1       2.43590    1.749640    1.146240   3.8823   71.25 -0.2544 -0.0289  0.2255  1040.1148  0.125094 -437.903452 -437.896002 -437.895058 -437.935850  28.648 -1636.474446 -1646.020113 -1654.910033 -1527.041896
45002    gdb_45003              N=C1CC2CC2C(=O)N1       2.40296    1.753860    1.155500   1.7481   75.36 -0.2546 -0.0144  0.2403  1053.1019  0.139060 -418.057278 -418.049893 -418.048949 -418.089247  29.050 -1720.730707 -1731.205715 -1740.688631 -1604.291392
45003    gdb_45004              N=C1CC2CC2C(=O)O1       2.39741    1.834420    1.221870   3.4607   70.78 -0.2707 -0.0182  0.2525  1007.5717  0.126114 -437.930008 -437.922757 -437.921813 -437.961932  28.071 -1653.138575 -1662.809116 -1671.699036 -1543.408586
45004    gdb_45005              N=C1CC2CN2C(=O)N1       2.69094    1.710160    1.119930   1.9646   72.32 -0.2593 -0.0139  0.2454  1041.4587  0.127283 -434.096202 -434.088944 -434.088000 -434.128064  28.150 -1596.551696 -1606.217217 -1615.107137 -1486.422611
45005    gdb_45006              N=C1CC2CN2C(=O)O1       2.52748    1.842660    1.230330   3.5359   67.36 -0.2756 -0.0202  0.2554   981.6733  0.113760 -453.963405 -453.956123 -453.955178 -453.995899  27.344 -1525.491322 -1534.253230 -1542.549526 -1422.496387
45006    gdb_45007              N=C1CC2NC2C(=O)N1       2.44276    1.775370    1.161540   2.4443   72.04 -0.2517 -0.0183  0.2335  1031.4651  0.127618 -434.096251 -434.089011 -434.088067 -434.128106  28.231 -1596.582444 -1606.259260 -1615.149180 -1486.448967
45007    gdb_45008              N=C1CC2NC2C(=O)O1       2.44501    1.854890    1.228820   4.1608   67.50 -0.2661 -0.0230  0.2431   986.0705  0.114566 -453.968420 -453.961311 -453.960367 -454.000210  27.292 -1528.638279 -1537.508747 -1545.805671 -1425.201578
45008    gdb_45009              N=C1CC2OC2C(=O)N1       2.47869    1.785160    1.167150   1.9434   68.31 -0.2635 -0.0318  0.2317  1011.9060  0.114745 -453.977106 -453.969940 -453.968996 -454.008969  27.490 -1534.088823 -1542.923522 -1551.220446 -1430.697930
45009    gdb_45010              N=C1CC2OC2C(=O)O1       2.48465    1.865490    1.237770   3.1233   63.73 -0.2803 -0.0377  0.2427   965.7501  0.101685 -473.848554 -473.841520 -473.840576 -473.880350  26.549 -1465.692224 -1473.721202 -1481.425130 -1368.996852
45010    gdb_45011              N=C1CN2CC2C(=O)N1       2.46183    1.794600    1.177240   0.9600   72.34 -0.2549 -0.0249  0.2300  1020.2528  0.127084 -434.088082 -434.080818 -434.079874 -434.119924  28.248 -1591.456323 -1601.118079 -1610.007999 -1481.314688
45011    gdb_45012              N=C1CN2CC2C(=O)O1       2.45733    1.874610    1.238500   2.1327   67.90 -0.2676 -0.0311  0.2366   977.8474  0.114190 -453.960359 -453.953238 -453.952294 -453.992144  27.240 -1523.579929 -1532.442866 -1540.739790 -1420.140091
45012    gdb_45013              N=C1NC(=O)C2CC2O1       2.55937    1.793310    1.161100   1.8647   68.39 -0.2545 -0.0139  0.2406  1008.9968  0.114711 -453.978846 -453.971662 -453.970717 -454.010836  27.690 -1535.180688 -1544.004092 -1552.300389 -1431.869489
45013    gdb_45014              N=C1NC(=O)CC2CC12       2.39747    1.749720    1.141230   1.6547   75.78 -0.2559 -0.0138  0.2421  1059.4075  0.139042 -418.057437 -418.050052 -418.049108 -418.089423  29.057 -1720.830481 -1731.305489 -1740.788405 -1604.401834
45014    gdb_45015              N=C1NC(=O)CC2CN12       2.70295    1.698170    1.120940   1.8205   72.04 -0.2427 -0.0144  0.2283  1039.6881  0.127040 -434.091934 -434.084646 -434.083701 -434.123885  28.289 -1593.873488 -1603.520183 -1612.409476 -1483.800251
45015    gdb_45016              N=C1NC(=O)CC2NC12       2.44332    1.770320    1.148310   2.6124   72.46 -0.2538 -0.0164  0.2374  1036.7320  0.127603 -434.097998 -434.090751 -434.089807 -434.129910  28.237 -1597.678702 -1607.351126 -1616.241046 -1487.580993
45016    gdb_45017              N=C1NC(=O)CC2OC12       2.48105    1.778710    1.152330   2.0321   68.75 -0.2651 -0.0284  0.2367  1017.5011  0.114689 -453.979662 -453.972482 -453.971538 -454.011589  27.511 -1535.692736 -1544.518650 -1552.815574 -1432.342003
45017    gdb_45018              N=C1NC(=O)CN2CC12       2.45103    1.791180    1.161990   0.7414   72.60 -0.2427 -0.0232  0.2195  1027.0168  0.127015 -434.088124 -434.080845 -434.079901 -434.120013  28.289 -1591.482678 -1601.135022 -1610.024942 -1481.370536
45018    gdb_45019              N=C1NC(=O)NC2CC12       2.49519    1.775560    1.136710   2.4372   72.07 -0.2497  0.0026  0.2523  1037.0089  0.127822 -434.117095 -434.109761 -434.108817 -434.149048  28.721 -1609.662241 -1619.280072 -1628.169992 -1499.590260
45019    gdb_45020              N=C1NC(=O)OC2CC12       2.55185    1.797880    1.155610   2.2482   68.33 -0.2659 -0.0078  0.2581  1010.6782  0.115074 -453.987491 -453.980393 -453.979449 -454.019300  27.432 -1540.605504 -1549.482873 -1557.779797 -1437.180725
45020    gdb_45021              N=C1NC2CC2C(=O)N1       2.49601    1.776850    1.144900   2.4319   72.13 -0.2286 -0.0056  0.2229  1034.2672  0.127659 -434.110292 -434.102943 -434.101999 -434.142232  28.854 -1605.393298 -1615.001716 -1623.891636 -1495.313159
45021    gdb_45022              N=C1OC(=O)CC2CC12       2.38929    1.831280    1.207740   3.3511   71.22 -0.2727 -0.0180  0.2547  1013.6979  0.125923 -437.929426 -437.922137 -437.921193 -437.961447  28.179 -1652.773365 -1662.420061 -1671.309981 -1543.104244
45022    gdb_45023              N=C1OC(=O)CC2NC12       2.44043    1.853440    1.216730   4.2908   67.90 -0.2690 -0.0191  0.2499   990.6977  0.114500 -453.969482 -453.962346 -453.961402 -454.001380  27.336 -1529.304694 -1538.158218 -1546.455142 -1425.935764
45023    gdb_45024              N=C1OC(=O)CC2OC12       2.47824    1.861800    1.218860   3.4727   64.16 -0.2831 -0.0317  0.2514   972.7442  0.101572 -473.850302 -473.843225 -473.842280 -473.882256  26.615 -1466.789110 -1474.791105 -1482.494405 -1370.192884
45024    gdb_45025              N=C1OC(=O)CN2CC12       2.44164    1.874880    1.226490   1.8095   68.20 -0.2561 -0.0288  0.2273   983.1203  0.114032 -453.960023 -453.952864 -453.951920 -453.991903  27.346 -1523.369086 -1532.208178 -1540.505102 -1419.988861
45025    gdb_45026              N=C1OC(=O)NC2CC12       2.48154    1.853020    1.178300   4.2793   68.01 -0.2619 -0.0029  0.2590  1001.5611  0.114845 -453.987910 -453.980713 -453.979769 -454.019930  27.630 -1540.868430 -1549.683676 -1557.980600 -1437.576056
45026    gdb_45027              N=C1OC(=O)OC2CC12       2.53605    1.880050    1.201600   3.7526   64.33 -0.2884 -0.0128  0.2756   974.3854  0.101846 -473.856791 -473.849771 -473.848827 -473.888743  26.527 -1470.861016 -1478.898778 -1486.602706 -1374.263535
45027    gdb_45028              O=C1CC(=O)C2CC2N1       2.43172    1.697040    1.124570   4.5053   70.04 -0.2429 -0.0259  0.2170  1050.4386  0.125673 -437.934427 -437.926932 -437.925988 -437.966714  28.935 -1655.911537 -1665.428966 -1674.318886 -1546.409334
45028    gdb_45029              O=C1CC(=O)C2CC2O1       2.46415    1.733380    1.145560   3.8617   66.25 -0.2593 -0.0355  0.2237  1022.1931  0.112885 -457.804979 -457.797706 -457.796762 -457.837115  27.736 -1586.952691 -1595.720874 -1604.017798 -1484.093298
45029    gdb_45030              O=C1CC2CC2C(=O)C1       2.40383    1.670520    1.163520   3.0216   72.80 -0.2428 -0.0281  0.2147  1054.7990  0.136412 -421.867370 -421.859662 -421.858718 -421.900186  29.501 -1762.436838 -1772.709787 -1782.192703 -1646.889213
45030    gdb_45031              O=C1CC2CC2C(=O)N1       2.40762    1.754210    1.139010   3.3312   70.19 -0.2588 -0.0263  0.2325  1041.0684  0.126812 -437.960282 -437.953023 -437.952079 -437.992238  28.096 -1672.135782 -1681.801304 -1690.691224 -1562.425874
45031    gdb_45032              O=C1CC2CN2C(=O)C1       2.70878    1.622930    1.129070   3.1115   69.47 -0.2517 -0.0325  0.2192  1041.9819  0.124859 -437.915514 -437.908027 -437.907083 -437.947999  28.450 -1644.043460 -1653.565909 -1662.455829 -1534.665503
45032    gdb_45033              O=C1CC2CN2C(=O)N1       2.68622    1.711670    1.117270   3.3373   66.93 -0.2645 -0.0255  0.2389  1023.7815  0.114970 -453.998546 -453.991392 -453.990448 -454.030489  27.210 -1547.542616 -1556.384845 -1564.681769 -1444.201923
45033    gdb_45034              O=C1CC2NC2C(=O)C1       2.32376    1.743810    1.143180   4.4021   69.85 -0.2460 -0.0357  0.2102  1043.8941  0.125027 -437.909494 -437.901949 -437.901005 -437.942467  28.646 -1640.265855 -1649.751909 -1658.641829 -1531.194124
45034    gdb_45035              O=C1CC2NC2C(=O)N1       2.44546    1.777630    1.146810   4.0716   66.86 -0.2566 -0.0305  0.2261  1018.4059  0.115313 -453.999283 -453.992152 -453.991208 -454.031185  27.303 -1548.005090 -1556.861752 -1565.158676 -1444.638670
45035    gdb_45036              O=C1CC2OC2C(=O)C1       2.34479    1.765770    1.153190   2.8874   66.16 -0.2556 -0.0489  0.2067  1021.1777  0.112206 -457.790521 -457.783098 -457.782154 -457.823110  27.879 -1577.880166 -1586.554223 -1594.851147 -1475.305034
45036    gdb_45037              O=C1CC2OC2C(=O)N1       2.47997    1.787310    1.151640   3.0706   63.19 -0.2678 -0.0439  0.2239   999.0959  0.102402 -473.879648 -473.872585 -473.871641 -473.911562  26.579 -1485.203989 -1493.214769 -1500.918697 -1388.582663
45037    gdb_45038              O=C1CN2CC2C(=O)C1       2.39910    1.703010    1.144110   2.4340   69.88 -0.2448 -0.0418  0.2029  1042.8387  0.124182 -437.897007 -437.889359 -437.888415 -437.930313  28.828 -1632.430151 -1641.851571 -1650.741491 -1523.567379
45038    gdb_45039              O=C1CN2CC2C(=O)N1       2.46024    1.795840    1.158600   1.9407   67.06 -0.2538 -0.0365  0.2174  1009.2959  0.114788 -453.990322 -453.983181 -453.982237 -454.022151  27.316 -1542.381981 -1551.232368 -1559.529292 -1438.969753
45039    gdb_45040              O=C1NC(=O)C2CC2O1       2.56122    1.804310    1.157420   3.3460   63.05 -0.2738 -0.0233  0.2504   990.7796  0.102853 -473.890276 -473.883327 -473.882383 -473.922003  26.432 -1491.873155 -1499.955470 -1507.659398 -1395.134485
45040    gdb_45041              O=C1NC2CC2C(=O)N1       2.50345    1.781340    1.136750   4.0929   66.68 -0.2526 -0.0119  0.2407  1017.8394  0.115617 -454.020270 -454.013086 -454.012142 -454.052134  27.719 -1561.174621 -1569.998025 -1578.294949 -1457.784356
45041    gdb_45042               N=C1OC2CC2C11CC1       2.54500    1.869870    1.283180   2.8235   76.89 -0.2431  0.0244  0.2674  1007.1683  0.149187 -401.941875 -401.934520 -401.933576 -401.973617  29.634 -1796.918457 -1808.301470 -1818.377382 -1673.959324
45042    gdb_45043               N=C1OC2CC2C11CN1       2.60120    1.885330    1.285570   2.1840   73.42 -0.2407  0.0103  0.2511   983.9308  0.138055 -417.983633 -417.976447 -417.975503 -418.015236  28.661 -1674.517807 -1685.117689 -1694.600605 -1557.848823
45043    gdb_45044               N=C1OC2CC2C11CO1       2.58345    1.892620    1.292910   3.4102   69.86 -0.2532  0.0001  0.2534   969.6189  0.124940 -437.859214 -437.852086 -437.851142 -437.890834  28.076 -1608.714703 -1618.462428 -1627.352348 -1498.793951
45044    gdb_45045               O=C1CC2CC2C11CC1       2.49938    1.793470    1.252270   2.8037   79.53 -0.2392 -0.0147  0.2245  1041.5677  0.160379 -385.903592 -385.895963 -385.895019 -385.935678  30.591 -1921.499701 -1933.599958 -1944.268866 -1792.379057
45045    gdb_45046               O=C1CC2CC2C11CN1       2.55176    1.812070    1.247860   2.2237   76.10 -0.2458 -0.0293  0.2165  1019.8127  0.149282 -401.944014 -401.936555 -401.935611 -401.976015  29.579 -1798.260699 -1809.578451 -1819.654363 -1675.464090
45046    gdb_45047               O=C1CC2CC2C11CO1       2.52559    1.815770    1.266670   3.3269   72.14 -0.2428 -0.0373  0.2055  1003.0390  0.136096 -421.819503 -421.812075 -421.811130 -421.851556  29.088 -1732.399864 -1742.848517 -1752.330805 -1616.373450
45047    gdb_45048               O=C1CC2CN2C11CC1       2.48200    1.900530    1.296790   1.9424   76.30 -0.2294 -0.0221  0.2073  1000.9901  0.148336 -401.939821 -401.932320 -401.931376 -401.971766  29.821 -1795.629554 -1806.920951 -1816.996863 -1672.797804
45048    gdb_45049               O=C1CC2NC2C11CC1       2.53187    1.813330    1.260790   3.8151   76.29 -0.2397 -0.0132  0.2265  1018.7264  0.148920 -401.944951 -401.937437 -401.936493 -401.976998  29.805 -1798.848675 -1810.131914 -1820.207826 -1676.080932
45049    gdb_45050               O=C1CC2NC2C11CN1       2.58332    1.834160    1.258030   2.7520   72.76 -0.2445 -0.0282  0.2164   996.1854  0.137933 -417.985130 -417.977814 -417.976870 -418.017017  28.746 -1675.457188 -1685.975493 -1695.458409 -1558.966417
45050    gdb_45051               O=C1CC2NC2C11CO1       2.55649    1.842050    1.275440   3.8658   68.76 -0.2435 -0.0352  0.2083   979.4658  0.124717 -437.860098 -437.852805 -437.851861 -437.892055  28.271 -1609.269421 -1618.913607 -1627.803527 -1499.560140
45051    gdb_45052               O=C1CC2OC2C11CC1       2.55181    1.828010    1.266750   2.7218   72.43 -0.2479 -0.0206  0.2273   998.5763  0.136150 -421.829020 -421.821588 -421.820644 -421.861034  29.038 -1738.371867 -1748.818010 -1758.300926 -1622.320981
45052    gdb_45053               O=C1CC2OC2C11CN1       2.60312    1.850730    1.265550   1.3961   68.99 -0.2555 -0.0356  0.2199   975.4849  0.125123 -437.868353 -437.861119 -437.860175 -437.900200  27.985 -1614.449508 -1624.130716 -1633.020636 -1504.671201
45053    gdb_45054               O=C1CC2OC2C11CO1       2.57738    1.859940    1.279330   2.2913   65.04 -0.2525 -0.0432  0.2093   959.7839  0.111972 -457.742744 -457.735544 -457.734600 -457.774659  27.465 -1547.899668 -1556.713660 -1565.010584 -1444.901596
45054    gdb_45055               O=C1CN2CC2C11CC1       2.57129    1.802910    1.266870   2.1893   76.13 -0.2284 -0.0231  0.2053  1014.9892  0.148589 -401.937436 -401.929934 -401.928989 -401.969431  29.676 -1794.132945 -1805.423714 -1815.498999 -1671.332571
45055    gdb_45056               O=C1CN2CC2C11CN1       2.62459    1.821550    1.264380   1.8207   72.80 -0.2348 -0.0380  0.1968   992.9055  0.137474 -417.977110 -417.969792 -417.968848 -418.008980  28.660 -1670.424565 -1680.941616 -1690.424532 -1553.923127
45056    gdb_45057               O=C1CN2CC2C11CO1       2.59993    1.829410    1.277310   2.8603   68.83 -0.2385 -0.0465  0.1920   977.2634  0.124300 -437.851866 -437.844581 -437.843637 -437.883769  28.169 -1604.103767 -1613.752973 -1622.642893 -1494.360600
45057    gdb_45058               O=C1NC2CC2C11CC1       2.54742    1.842320    1.274020   3.5270   76.29 -0.2370  0.0274  0.2644  1010.3201  0.149683 -401.970210 -401.962762 -401.961818 -402.001953  29.936 -1814.698925 -1826.023580 -1836.099492 -1691.740419
45058    gdb_45059               O=C1NC2CC2C11CN1       2.60098    1.856060    1.275430   3.2286   72.89 -0.2444  0.0149  0.2593   987.7394  0.138540 -418.011717 -418.004427 -418.003483 -418.043345  28.982 -1692.140769 -1702.675390 -1712.158306 -1575.487474
45059    gdb_45060               O=C1NC2CC2C11CO1       2.56985    1.869420    1.279270   4.3962   69.15 -0.2455  0.0038  0.2493   974.4616  0.125504 -437.887214 -437.880013 -437.879069 -437.918829  28.338 -1626.284955 -1635.986872 -1644.876792 -1516.361066
45060    gdb_45061               O=C1OC2CC2C11CC1       2.58102    1.872940    1.289020   4.1954   72.03 -0.2695  0.0090  0.2784   987.2761  0.137106 -421.845235 -421.838036 -421.837092 -421.876840  28.614 -1748.546926 -1759.139278 -1768.622194 -1632.239388
45061    gdb_45062               O=C1OC2CC2C11CN1       2.63194    1.888930    1.293290   3.1517   68.69 -0.2603 -0.0058  0.2545   964.0266  0.125974 -437.885553 -437.878535 -437.877591 -437.917008  27.619 -1625.242662 -1635.059413 -1643.949333 -1515.218372
45062    gdb_45063               O=C1OC2CC2C11CO1       2.61223    1.899120    1.294210   4.4767   65.00 -0.2679 -0.0159  0.2520   951.3213  0.112831 -457.760590 -457.753615 -457.752671 -457.792089  27.080 -1559.098194 -1568.053375 -1576.350299 -1455.839078
45063    gdb_45064                N=C1OC2CC2C1C#C       2.47411    1.748730    1.169310   3.0037   74.52 -0.2563  0.0171  0.2734  1037.5928  0.124293 -400.710798 -400.703080 -400.702136 -400.743294  29.870 -1652.258180 -1661.636302 -1670.526222 -1543.143150
45064    gdb_45065                N=C1OC2CC2C1C#N       2.47414    1.775400    1.180340   5.3162   69.59 -0.2734 -0.0019  0.2716  1009.3221  0.114020 -416.817450 -416.810108 -416.809164 -416.849719  27.782 -1570.579098 -1579.303984 -1587.600908 -1467.698998
45065    gdb_45066                O=C1CC2CC2C1C#C       2.50067    1.650360    1.136530   2.9791   77.35 -0.2406 -0.0237  0.2169  1075.5038  0.135371 -384.672458 -384.664481 -384.663537 -384.705204  30.911 -1776.803656 -1786.908434 -1796.391350 -1661.468129
45066    gdb_45067                O=C1CC2CC2C1C#N       2.49226    1.675090    1.144930   5.7227   72.23 -0.2661 -0.0427  0.2233  1048.0308  0.125123 -400.779580 -400.771975 -400.771031 -400.812140  28.812 -1695.419504 -1704.868534 -1713.758454 -1586.344635
45067    gdb_45068                O=C1CC2CN2C1C#C       2.45738    1.764720    1.169680   2.0976   73.90 -0.2327 -0.0326  0.2000  1034.4605  0.123454 -400.705789 -400.697941 -400.696997 -400.738469  30.053 -1649.114987 -1658.411533 -1667.301453 -1540.115419
45068    gdb_45069                O=C1CC2CN2C1C#N       2.45373    1.789430    1.178390   5.0753   68.84 -0.2546 -0.0520  0.2026  1008.0635  0.113101 -416.810966 -416.803470 -416.802526 -416.843479  28.027 -1566.510330 -1575.138579 -1583.435503 -1463.783342
45069    gdb_45070                O=C1CC2NC2C1C#C       2.55611    1.658870    1.142100   4.1808   74.35 -0.2393 -0.0197  0.2196  1054.8388  0.123970 -400.713730 -400.705905 -400.704960 -400.746327  30.095 -1654.098036 -1663.409015 -1672.298307 -1545.046385
45070    gdb_45071                O=C1CC2NC2C1C#N       2.54516    1.688520    1.152550   6.8126   69.25 -0.2655 -0.0387  0.2267  1026.0453  0.113715 -416.820717 -416.813266 -416.812322 -416.853129  27.991 -1572.629170 -1581.285657 -1589.582581 -1469.838804
45071    gdb_45072                O=C1CC2OC2C1C#C       2.56402    1.682870    1.150470   3.1893   70.50 -0.2483 -0.0285  0.2198  1033.5018  0.111123 -420.596446 -420.588686 -420.587742 -420.629140  29.314 -1592.772209 -1601.235423 -1609.532347 -1490.518990
45072    gdb_45073                O=C1CC2OC2C1C#N       2.55757    1.708780    1.159430   6.2082   65.46 -0.2751 -0.0482  0.2270  1006.0739  0.100844 -436.702045 -436.694659 -436.693714 -436.734545  27.228 -1510.432361 -1518.241083 -1525.944383 -1414.434779
45073    gdb_45074                O=C1CN2CC2C1C#C       2.53033    1.673260    1.150280   1.7160   73.90 -0.2333 -0.0332  0.2001  1048.0343  0.123574 -400.705882 -400.698027 -400.697083 -400.738607  30.010 -1649.173346 -1658.465499 -1667.355419 -1540.202015
45074    gdb_45075                O=C1CN2CC2C1C#N       2.51704    1.701170    1.159500   3.9548   68.95 -0.2545 -0.0527  0.2018  1020.5300  0.113277 -416.811816 -416.804333 -416.803388 -416.844352  27.927 -1567.043713 -1575.680119 -1583.976416 -1464.331157
45075    gdb_45076                O=C1NC2CC2C1C#C       2.43825    1.746610    1.161540   3.8265   74.00 -0.2416  0.0183  0.2599  1040.5295  0.124821 -400.739655 -400.731884 -400.730939 -400.772064  30.159 -1670.366207 -1679.711071 -1688.600364 -1561.196584
45076    gdb_45077                O=C1NC2CC2C1C#N       2.43269    1.774140    1.170810   6.2889   68.98 -0.2621 -0.0005  0.2616  1013.2680  0.114576 -416.846598 -416.839205 -416.838260 -416.878792  28.054 -1588.869731 -1597.562613 -1605.858909 -1485.942567
45077    gdb_45078                O=C1OC2CC2C1C#C       2.46920    1.768000    1.178520   4.0890   69.73 -0.2634  0.0003  0.2637  1016.6742  0.112202 -420.613472 -420.605933 -420.604989 -420.645762  28.865 -1603.456177 -1612.058071 -1620.354995 -1500.949445
45078    gdb_45079                O=C1OC2CC2C1C#N       2.47103    1.790300    1.186620   5.6428   64.87 -0.2943 -0.0198  0.2745   990.3412  0.101897 -436.718765 -436.711597 -436.710652 -436.750843  26.794 -1520.924311 -1528.869830 -1536.573131 -1424.661921
45079    gdb_45080               N=C1OC2CC2C2CC12       2.74776    1.812660    1.284960   3.1606   76.81 -0.2460  0.0226  0.2686   997.2306  0.150178 -401.934138 -401.927051 -401.926107 -401.965583  28.928 -1792.063420 -1803.614606 -1813.690518 -1668.917916
45080    gdb_45081               N=C1OC2CC2C2NC12       2.82429    1.830270    1.295950   3.3509   73.65 -0.2427  0.0168  0.2595   973.6616  0.138802 -417.976348 -417.969411 -417.968467 -418.007720  28.036 -1669.946404 -1680.702535 -1690.185451 -1553.132466
45081    gdb_45082               N=C1OC2CC2C2OC12       2.88719    1.842740    1.310220   3.5112   70.00 -0.2553  0.0018  0.2571   951.4607  0.126024 -437.859335 -437.852480 -437.851536 -437.890696  27.256 -1608.790631 -1618.709666 -1627.599586 -1498.707355
45082    gdb_45083               N=C1OC2CC2N2CC12       2.84120    1.853540    1.313050   2.6648   73.75 -0.2345  0.0105  0.2450   964.4289  0.138004 -417.965170 -417.958189 -417.957245 -417.996565  28.145 -1662.932108 -1673.660629 -1683.143545 -1546.132603
45083    gdb_45084               O=C1CC2CC2C2CC12       2.68274    1.692610    1.233800   3.2530   78.26 -0.2275 -0.0070  0.2205  1039.7274  0.161755 -385.896169 -385.888914 -385.887970 -385.927714  29.768 -1916.841702 -1929.176647 -1939.845555 -1787.381575
45084    gdb_45085               O=C1CC2CC2C2CN12       2.41098    2.050080    1.422000   3.7669   74.96 -0.2422  0.0076  0.2498   949.0135  0.150481 -401.949114 -401.942110 -401.941166 -401.980314  28.471 -1801.460995 -1813.064264 -1823.140176 -1678.161751
45085    gdb_45086               O=C1CC2CC2C2NC12       2.77395    1.713970    1.266220   3.1591   75.00 -0.2289 -0.0133  0.2156  1007.0365  0.150377 -401.939735 -401.932629 -401.931685 -401.971175  28.879 -1795.575588 -1807.114851 -1817.190763 -1672.426947
45086    gdb_45087               O=C1CC2CC2C2OC12       2.83945    1.725650    1.281390   2.8311   71.29 -0.2420 -0.0275  0.2145   984.2724  0.137540 -421.822295 -421.815261 -421.814317 -421.853746  28.108 -1734.151869 -1744.847760 -1754.330676 -1617.747695
45087    gdb_45088               O=C1CC2CC2N2CC12       2.49635    1.897840    1.299810   2.2574   74.90 -0.2305 -0.0261  0.2044   991.1256  0.149270 -401.924538 -401.917288 -401.916344 -401.956492  29.052 -1786.039334 -1797.488235 -1807.564147 -1663.213232
45088    gdb_45089               O=C1CC2CN2C2CC12       2.80148    1.718670    1.259590   2.9701   75.39 -0.2352 -0.0149  0.2204  1006.0196  0.149683 -401.929323 -401.922204 -401.921259 -401.960723  28.963 -1789.041964 -1800.573070 -1810.648354 -1665.868223
45089    gdb_45090               O=C1CC2NC2C2CC12       2.71685    1.722090    1.240260   3.5341   75.10 -0.2295 -0.0078  0.2217  1014.8009  0.150274 -401.941106 -401.933952 -401.933008 -401.972747  28.927 -1796.435903 -1807.945045 -1818.020957 -1673.413391
45090    gdb_45091               O=C1CC2NC2C2CN12       2.47194    2.081980    1.428610   4.9902   71.97 -0.2389  0.0135  0.2524   926.3734  0.138888 -417.993679 -417.986799 -417.985855 -418.024800  27.702 -1680.821762 -1691.613662 -1701.096578 -1563.850319
45091    gdb_45092               O=C1CC2NC2C2NC12       2.79059    1.735440    1.269490   3.3779   71.78 -0.2310 -0.0152  0.2158   985.7996  0.138758 -417.977824 -417.970845 -417.969901 -418.009191  28.099 -1670.872607 -1681.602383 -1691.085299 -1554.055531
45092    gdb_45093               O=C1CC2NC2C2OC12       2.85658    1.748260    1.284870   3.5239   68.06 -0.2450 -0.0297  0.2153   963.1098  0.125973 -437.860040 -437.853144 -437.852200 -437.891408  27.290 -1609.233025 -1619.126332 -1628.016252 -1499.154142
45093    gdb_45094               O=C1CC2OC2C2CC12       2.73337    1.744360    1.247520   2.2313   71.24 -0.2376 -0.0166  0.2210   993.2665  0.137474 -421.825263 -421.818189 -421.817245 -421.856954  28.153 -1736.014316 -1746.685107 -1756.168023 -1619.760744
45094    gdb_45095               O=C1CC2OC2C2CN12       2.50194    2.114370    1.442780   4.1690   68.21 -0.2487  0.0043  0.2530   904.4395  0.126052 -437.876806 -437.869998 -437.869054 -437.907939  26.934 -1619.753841 -1629.702369 -1638.592289 -1509.527493
45095    gdb_45096               O=C1CC2OC2C2NC12       2.81364    1.751320    1.276720   2.5649   67.77 -0.2395 -0.0240  0.2156   964.6918  0.125928 -437.861157 -437.854256 -437.853312 -437.892538  27.343 -1609.933953 -1619.824122 -1628.714042 -1499.863227
45096    gdb_45097               O=C1CC2OC2C2OC12       2.87980    1.764450    1.292420   2.2593   64.08 -0.2533 -0.0388  0.2145   942.2423  0.113115 -457.742150 -457.735328 -457.734384 -457.773529  26.549 -1547.526928 -1556.578118 -1564.875042 -1444.192511
45097    gdb_45098               O=C1CN2CC2C2CC12       2.71938    1.747030    1.258900   3.6901   75.40 -0.2254 -0.0162  0.2092  1007.3703  0.149691 -401.927836 -401.920682 -401.919738 -401.959313  28.931 -1788.108858 -1799.618001 -1809.693913 -1664.983435
45098    gdb_45099               O=C1CN2CC2C2CN12       2.45701    2.093410    1.437950   3.2130   71.72 -0.2303 -0.0034  0.2268   922.0924  0.138520 -417.979427 -417.972499 -417.971555 -418.010603  27.715 -1671.878504 -1682.640283 -1692.123199 -1554.941574
45099    gdb_45100               O=C1CN2CC2C2NC12       2.81714    1.764850    1.288310   3.7678   72.13 -0.2271 -0.0233  0.2038   976.6278  0.138317 -417.970674 -417.963667 -417.962723 -418.002069  28.041 -1666.385918 -1677.098124 -1686.581040 -1549.586412
45100    gdb_45101               O=C1CN2CC2C2OC12       2.88199    1.776950    1.302590   2.6745   68.47 -0.2374 -0.0381  0.1993   954.4916  0.125463 -437.852582 -437.845644 -437.844700 -437.884005  27.269 -1604.553063 -1614.420015 -1623.309935 -1494.508692
45101    gdb_45102               O=C1NC2CC2C2CC12       2.73269    1.762720    1.246480   3.8352   75.45 -0.2290  0.0310  0.2600  1010.7929  0.150880 -401.964709 -401.957567 -401.956623 -401.996245  29.096 -1811.246998 -1822.763670 -1832.839582 -1688.158597
45102    gdb_45103               O=C1NC2CC2C2CN12       2.61873    1.957020    1.347680   4.6236   71.82 -0.2409  0.0312  0.2721   950.8607  0.139338 -418.005422 -417.998501 -417.997557 -418.036747  27.858 -1688.190600 -1698.956772 -1708.439688 -1571.347169
45103    gdb_45104               O=C1NC2CC2C2NC12       2.80932    1.785060    1.267140   3.8898   72.25 -0.2293  0.0220  0.2513   983.0532  0.139519 -418.006476 -417.999509 -417.998565 -418.037806  28.223 -1688.851995 -1699.589301 -1709.072217 -1572.011701
45104    gdb_45105               O=C1NC2CC2C2OC12       2.87352    1.795950    1.281450   4.2610   68.58 -0.2411  0.0059  0.2470   960.7712  0.126710 -437.888931 -437.882043 -437.881099 -437.920250  27.469 -1627.362388 -1637.260715 -1646.150635 -1517.252756
45105    gdb_45106               O=C1NC2CC2N2CC12       2.81612    1.809000    1.278140   3.5041   72.32 -0.2264  0.0204  0.2468   975.8555  0.138753 -417.996040 -417.989017 -417.988073 -418.027463  28.323 -1682.303311 -1693.005477 -1702.488393 -1565.521376
45106    gdb_45107               O=C1OC2CC2C2CC12       2.76029    1.810700    1.279120   4.5074   71.47 -0.2509  0.0096  0.2605   980.8224  0.137870 -421.835157 -421.828160 -421.827215 -421.866671  28.063 -1742.222890 -1752.941999 -1762.424287 -1625.858249
45107    gdb_45108               O=C1OC2CC2C2CN12       2.58997    2.050780    1.393430   5.1340   67.96 -0.2613  0.0162  0.2775   918.8481  0.126181 -437.875704 -437.868905 -437.867961 -437.906980  26.989 -1619.062326 -1629.016502 -1637.906422 -1508.925712
45108    gdb_45109               O=C1OC2CC2C2NC12       2.83253    1.833940    1.296960   4.8403   68.27 -0.2491  0.0013  0.2504   954.6567  0.126552 -437.876326 -437.869516 -437.868572 -437.907627  27.144 -1619.452637 -1629.399910 -1638.289830 -1509.331710
45109    gdb_45110               O=C1OC2CC2C2OC12       2.89476    1.846290    1.311790   4.5010   64.67 -0.2658 -0.0152  0.2506   932.5700  0.113768 -457.758086 -457.751363 -457.750419 -457.789365  26.365 -1557.526911 -1566.640224 -1574.937148 -1454.129743
45110    gdb_45111               O=C1OC2CC2N2CC12       2.83321    1.861030    1.308530   3.6228   68.44 -0.2432 -0.0015  0.2417   947.5911  0.125789 -437.865836 -437.858970 -437.858026 -437.897236  27.239 -1612.870067 -1622.782200 -1631.672120 -1502.811264
45111    gdb_45112                N=C1NC2CC2CC1=O       2.68426    1.689370    1.185290   4.2695   74.48 -0.2244 -0.0606  0.1638  1035.3247  0.138390 -418.025563 -418.018046 -418.017101 -418.057781  29.443 -1700.829259 -1711.221436 -1720.703724 -1584.546194
45112    gdb_45113                N=C1NC2CC2NC1=O       2.89399    1.661690    1.146820   5.4573   71.95 -0.2240 -0.0270  0.1970  1029.8650  0.127454 -434.094545 -434.087042 -434.086098 -434.127033  29.053 -1595.511914 -1605.023695 -1613.913615 -1485.775650
45113    gdb_45114                N=C1NC2CC2OC1=N       2.93946    1.677520    1.146700   3.4390   72.53 -0.2326 -0.0361  0.1965  1030.2917  0.126426 -434.056713 -434.049199 -434.048254 -434.089393  29.006 -1571.771993 -1581.276872 -1590.166164 -1462.156211
45114    gdb_45115                N=C1NC2CC2OC1=O       2.88153    1.720170    1.176170   4.9877   67.79 -0.2356 -0.0466  0.1890   998.8858  0.114504 -453.962565 -453.955234 -453.954290 -453.995005  27.949 -1524.964214 -1533.695374 -1541.992298 -1421.935394
45115    gdb_45116                N=C1OC2CC2CC1=O       2.88614    1.632730    1.131280   4.6879   70.83 -0.2492 -0.0603  0.1889  1041.0566  0.125144 -437.890387 -437.882965 -437.882020 -437.922613  28.544 -1628.276041 -1637.839278 -1646.728571 -1518.735560
45116    gdb_45117                N=C1OC2CC2NC1=O       2.95607    1.688370    1.152380   5.4795   67.68 -0.2563 -0.0409  0.2154  1008.4915  0.114589 -453.962344 -453.955020 -453.954076 -453.995000  27.797 -1524.825535 -1533.561087 -1541.858011 -1421.932256
45117    gdb_45118                N=C1OC2CC2OC1=N       2.97425    1.726610    1.162330   2.4463   68.16 -0.2675 -0.0543  0.2132  1003.0089  0.113473 -453.924149 -453.916855 -453.915910 -453.957323  27.716 -1500.857828 -1509.612206 -1517.908503 -1398.289600
45118    gdb_45119                N=C1OC2CC2OC1=O       2.99367    1.730920    1.170100   4.2404   63.44 -0.2766 -0.0620  0.2146   982.0894  0.101681 -473.829920 -473.822812 -473.821868 -473.862149  26.670 -1453.999221 -1461.981763 -1469.685691 -1357.575561
45119    gdb_45120                O=C1CC2CC2CC1=O       2.53483    1.687460    1.188990   4.7332   71.75 -0.2390 -0.0836  0.1554  1040.7595  0.136379 -421.851033 -421.843318 -421.842374 -421.883910  29.498 -1752.185223 -1762.453780 -1771.936696 -1636.675876
45120    gdb_45121                O=C1CC2CC2NC1=O       2.66453    1.684900    1.182200   5.8317   69.82 -0.2403 -0.0608  0.1796  1022.7645  0.125735 -437.920248 -437.912742 -437.911797 -437.952599  28.825 -1647.014087 -1656.524614 -1665.413906 -1537.552045
45121    gdb_45122                O=C1CC2CC2OC1=O       2.64892    1.754750    1.228550   5.4919   65.44 -0.2575 -0.0760  0.1815   985.7697  0.112874 -457.789043 -457.781714 -457.780769 -457.821265  27.726 -1576.952707 -1585.685750 -1593.982047 -1474.147280
45122    gdb_45123                O=C1CC2CN2CC1=O       2.58966    1.719230    1.211840   3.5206   68.55 -0.2344 -0.0921  0.1424  1008.1794  0.124383 -437.882358 -437.874748 -437.873804 -437.915024  28.735 -1623.237771 -1632.683037 -1641.572957 -1513.973394
45123    gdb_45124                O=C1CC2NC2CC1=O       2.55828    1.743750    1.210320   6.0507   68.88 -0.2353 -0.0755  0.1598  1009.7556  0.125115 -437.896302 -437.888766 -437.887822 -437.928933  28.598 -1631.987757 -1641.479458 -1650.369378 -1522.701417
45124    gdb_45125                O=C1CC2OC2CC1=O       2.59055    1.748830    1.203720   5.1488   64.89 -0.2455 -0.0867  0.1588   994.9150  0.112173 -457.778333 -457.770821 -457.769876 -457.811302  27.893 -1570.232086 -1578.850295 -1587.146591 -1467.895408
45125    gdb_45126                O=C1NC2CC2NC1=O       2.87224    1.660210    1.135420   6.8282   67.34 -0.2466 -0.0347  0.2119  1019.7897  0.114905 -453.988261 -453.980867 -453.979923 -454.020579  28.261 -1541.088685 -1549.780313 -1558.077237 -1437.983309
45126    gdb_45127                O=C1NC2CC2OC1=O       2.87940    1.711480    1.159840   6.6114   63.24 -0.2608 -0.0534  0.2074   990.6669  0.101958 -473.856689 -473.849439 -473.848495 -473.889086  27.177 -1470.797010 -1478.690446 -1486.394373 -1374.478771
45127    gdb_45128                O=C1OC2CC2OC1=O       2.89761    1.760530    1.180000   5.8120   59.09 -0.2800 -0.0728  0.2072   963.6675  0.089022 -493.724030 -493.716910 -493.715966 -493.756639  26.077 -1399.823232 -1406.909691 -1414.020623 -1310.375589
45128    gdb_45129                N=C1OC2CC2CC=C1       2.79721    1.653930    1.128630   3.7172   80.35 -0.2503 -0.0374  0.2129  1075.5306  0.149798 -401.941533 -401.934088 -401.933144 -401.973517  29.595 -1796.703849 -1808.030387 -1818.106299 -1673.896573
45129    gdb_45130                N=C1OC2CC2NC=C1       2.76734    1.693880    1.194640   5.4496   78.82 -0.2040 -0.0160  0.1880  1030.3343  0.138580 -417.986487 -417.978966 -417.978022 -418.018765  29.516 -1676.308717 -1686.698384 -1696.181300 -1560.063303
45130    gdb_45131                O=C1CC2CC2CC=C1       2.69914    1.536840    1.068230   3.5802   81.80 -0.2355 -0.0477  0.1879  1129.3430  0.161606 -385.909182 -385.901600 -385.900656 -385.941180  30.336 -1925.007477 -1937.137226 -1947.806134 -1795.831612
45131    gdb_45132                O=C1CC2CC2NC=C1       2.61665    1.628800    1.163280   5.4788   80.44 -0.2073 -0.0256  0.1817  1066.3183  0.150428 -401.960561 -401.952897 -401.951953 -401.992803  30.149 -1808.644090 -1819.833203 -1829.909115 -1685.998711
45132    gdb_45133                O=C1CC2CN2CC=C1       2.85683    1.543680    1.087970   3.1669   78.81 -0.2349 -0.0551  0.1797  1095.7419  0.149580 -401.941997 -401.934556 -401.933612 -401.973864  29.452 -1796.995013 -1808.324061 -1818.399973 -1674.114318
45133    gdb_45134                O=C1CC2NC2CC=C1       2.73062    1.548280    1.071200   3.4642   78.23 -0.2398 -0.0506  0.1892  1105.5036  0.150224 -401.951604 -401.944161 -401.943217 -401.983542  29.507 -1803.023492 -1814.351285 -1824.427197 -1680.187350
45134    gdb_45135                O=C1CC2OC2CC=C1       2.60194    1.672640    1.188500   4.4001   74.91 -0.2431 -0.0506  0.1925  1041.7703  0.136996 -421.832620 -421.825006 -421.824061 -421.865224  28.888 -1740.630900 -1750.962836 -1760.445124 -1624.950243
45135    gdb_45136                O=C1CN2CC2CC=C1       2.59671    1.671850    1.209510   3.7632   78.89 -0.2226 -0.0563  0.1663  1045.1697  0.149340 -401.939129 -401.931484 -401.930540 -401.971382  29.696 -1795.195317 -1806.396353 -1816.472265 -1672.556841
45136    gdb_45137                O=C1NC2CC2CC=C1       2.71620    1.591340    1.154940   4.0792   78.76 -0.2281 -0.0312  0.1969  1074.1382  0.150471 -401.970347 -401.962692 -401.961748 -402.002758  29.948 -1814.784893 -1825.979654 -1836.055566 -1692.245563
45137    gdb_45138                O=C1NC2CC2NC=C1       2.85553    1.600350    1.089480   5.5251   77.47 -0.2111 -0.0094  0.2016  1075.4303  0.139525 -418.026146 -418.018718 -418.017774 -418.058042  29.299 -1701.195097 -1711.643122 -1721.126038 -1584.709974
45138    gdb_45139                O=C1OC2CC2CC=C1       2.80805    1.643290    1.132700   4.5298   74.45 -0.2614 -0.0456  0.2158  1055.7276  0.137443 -421.844654 -421.837299 -421.836355 -421.876555  28.813 -1748.182343 -1758.676804 -1768.159720 -1632.060548
45139    gdb_45140                O=C1OC2CC2NC=C1       2.87403    1.659910    1.119490   6.2407   73.84 -0.2213 -0.0248  0.1965  1040.6740  0.126265 -437.897688 -437.890337 -437.889393 -437.929659  28.483 -1632.857484 -1642.465274 -1651.355194 -1523.156988
45140    gdb_45141             N=C1OC2CC3(CC3)C12       2.94544    1.545910    1.196990   2.6576   77.09 -0.2575  0.0267  0.2842  1059.7823  0.148508 -401.917112 -401.909634 -401.908690 -401.949192  29.611 -1781.379452 -1792.685281 -1802.761193 -1658.632416
45141    gdb_45142             N=C1OC2CC3(CN3)C12       3.04491    1.523550    1.191880   3.9672   73.94 -0.2491  0.0251  0.2742  1045.5534  0.137185 -417.956429 -417.949114 -417.948169 -417.988410  28.714 -1657.447052 -1667.965985 -1677.448274 -1541.015267
45142    gdb_45143             N=C1OC2CC3(CO3)C12       3.05362    1.553040    1.204830   3.8356   70.26 -0.2643  0.0185  0.2828  1021.0088  0.124396 -437.839520 -437.832309 -437.831365 -437.871451  27.977 -1596.356541 -1606.052182 -1614.942102 -1486.630944
45143    gdb_45144             O=C1CC2CC3(CC3)C12       2.71688    1.580620    1.187480   2.8215   79.74 -0.2329 -0.0168  0.2161  1080.4124  0.159167 -385.869081 -385.861262 -385.860318 -385.901727  30.833 -1899.843738 -1911.824768 -1922.493676 -1771.074499
45144    gdb_45145             O=C1CC2CC3(CC3)N12       2.86737    1.650920    1.223080   3.4407   76.23 -0.2314 -0.0030  0.2284  1038.4599  0.148019 -401.924016 -401.916472 -401.915528 -401.956078  29.801 -1785.711774 -1796.976188 -1807.052100 -1662.953443
45145    gdb_45146             O=C1CC2CC3(CN3)C12       2.81315    1.546230    1.176380   4.2598   76.63 -0.2303 -0.0179  0.2124  1070.0758  0.147868 -401.909221 -401.901556 -401.900612 -401.941879  29.923 -1776.427778 -1787.616264 -1797.692176 -1654.043443
45146    gdb_45147             O=C1CC2CC3(CO3)C12       2.83241    1.571240    1.186340   4.0727   72.95 -0.2407 -0.0243  0.2164  1047.0837  0.135045 -421.792857 -421.785286 -421.784342 -421.825478  29.214 -1715.679259 -1726.038178 -1735.521094 -1600.009271
45147    gdb_45148             O=C1CC2OC3(CC3)C12       2.95710    1.545200    1.201560   1.8637   72.87 -0.2378 -0.0280  0.2098  1042.8509  0.134775 -421.791173 -421.783593 -421.782649 -421.823524  29.527 -1714.622534 -1724.975805 -1734.458721 -1598.783118
45148    gdb_45149             O=C1CN2CC3(CC3)C12       2.84260    1.546810    1.175880   2.1486   76.29 -0.2314 -0.0288  0.2026  1070.2194  0.147447 -401.900026 -401.892329 -401.891385 -401.932641  29.899 -1770.657833 -1781.826238 -1791.902150 -1648.246515
45149    gdb_45150             O=C1CN2CC3(CN3)C12       2.92437    1.529960    1.172650   3.3915   73.25 -0.2389 -0.0302  0.2087  1054.6554  0.136206 -417.939835 -417.932322 -417.931378 -417.972302  28.963 -1647.034167 -1657.428854 -1666.911770 -1530.907352
45150    gdb_45151             O=C1CN2CC3(CO3)C12       2.93144    1.559330    1.185120   2.8192   69.53 -0.2458 -0.0362  0.2096  1030.2947  0.123395 -437.822740 -437.815326 -437.814382 -437.855142  28.254 -1585.826940 -1595.395197 -1604.285117 -1476.396900
45151    gdb_45152             O=C1NC2CC3(CC3)C12       2.86144    1.573400    1.197710   3.6088   76.30 -0.2393  0.0289  0.2682  1054.0194  0.148756 -401.940282 -401.932718 -401.931774 -401.972418  29.916 -1795.918835 -1807.170699 -1817.246611 -1673.206940
45152    gdb_45153             O=C1NC2CC3(CN3)C12       2.95965    1.543430    1.189450   5.0453   73.15 -0.2373  0.0269  0.2641  1041.9844  0.137419 -417.979700 -417.972288 -417.971343 -418.011749  29.048 -1672.049814 -1682.507879 -1691.990167 -1555.660699
45153    gdb_45154             O=C1NC2CC3(CO3)C12       2.96757    1.574890    1.203230   4.7795   69.50 -0.2479  0.0202  0.2681  1017.2171  0.124672 -437.863187 -437.855888 -437.854944 -437.895170  28.293 -1611.207796 -1620.848217 -1629.738137 -1501.514830
45154    gdb_45155             O=C1OC2CC3(CC3)C12       2.97398    1.546210    1.200550   4.1287   71.99 -0.2646  0.0091  0.2737  1039.3233  0.136548 -421.821582 -421.814268 -421.813324 -421.853588  28.558 -1733.704456 -1744.224644 -1753.707560 -1617.648549
45155    gdb_45156             O=C1OC2CC3(CN3)C12       3.06076    1.533890    1.199600   5.2225   68.77 -0.2542  0.0072  0.2614  1022.2791  0.125245 -437.861384 -437.854239 -437.853295 -437.893266  27.654 -1610.076397 -1619.813455 -1628.703375 -1500.320053
45156    gdb_45157             O=C1OC2CC3(CO3)C12       3.07961    1.557140    1.209950   5.2671   65.16 -0.2741  0.0005  0.2746   999.7084  0.112446 -457.743906 -457.736869 -457.735925 -457.775727  26.919 -1548.628834 -1557.545109 -1565.842033 -1445.571776
45157    gdb_45158             N=C1OC2CC3C(C2)C13       2.95397    1.820460    1.590740   3.6692   76.23 -0.2399  0.0338  0.2738   910.3864  0.152266 -401.981425 -401.975108 -401.974164 -402.011887  26.878 -1821.736438 -1833.770806 -1843.846718 -1697.974093
45158    gdb_45159             N=C1OC2CC3C(O2)C13       3.10479    1.858150    1.623600   3.2120   68.59 -0.2463  0.0244  0.2707   865.1067  0.128135 -437.903141 -437.897099 -437.896155 -437.933444  25.328 -1636.279291 -1646.708490 -1655.598410 -1525.532110
45159    gdb_45160               N=C1OC2CC3C1N3C2       3.03096    1.857450    1.612540   3.5079   72.98 -0.2370  0.0175  0.2545   883.5896  0.140404 -418.017190 -418.010988 -418.010044 -418.047584  26.038 -1695.575126 -1706.792477 -1716.275393 -1578.147484
45160    gdb_45161             O=C1CC2CC3C(C2)C13       2.83011    1.748400    1.513250   3.4970   77.99 -0.2294 -0.0054  0.2239   949.2150  0.163350 -385.937611 -385.931018 -385.930074 -385.968457  27.848 -1942.846930 -1955.597286 -1966.266194 -1812.948175
45161    gdb_45162             O=C1CC2CC3C(O2)C13       2.96276    1.778120    1.543950   3.0919   70.73 -0.2360 -0.0126  0.2234   903.9300  0.138952 -421.854835 -421.848450 -421.847506 -421.885560  26.540 -1754.571012 -1765.674157 -1775.157073 -1637.711266
45162    gdb_45163               O=C1CC2CC3C1N3C2       2.89698    1.788350    1.536680   3.4212   74.81 -0.2354 -0.0205  0.2149   921.1762  0.151463 -401.972895 -401.966416 -401.965472 -402.003654  27.031 -1816.383786 -1828.316497 -1838.392410 -1692.807811
45163    gdb_45164             O=C1CC2OC3C(O2)C13       3.11422    1.810000    1.573450   2.2174   63.47 -0.2454 -0.0206  0.2248   859.6087  0.114516 -457.774099 -457.767935 -457.766991 -457.804711  25.140 -1567.575213 -1577.039304 -1585.336228 -1463.759496
45164    gdb_45165             O=C1CN2CC3C(C2)C13       2.92625    1.803770    1.546860   3.1160   74.20 -0.2116 -0.0110  0.2005   914.5412  0.151749 -401.966523 -401.960103 -401.959159 -401.997187  26.973 -1812.385299 -1824.355033 -1834.430945 -1688.749711
45165    gdb_45166             O=C1NC2CC3C(C2)C13       2.96171    1.770990    1.551760   4.2463   74.47 -0.2313  0.0373  0.2686   918.4465  0.152336 -402.005507 -401.998928 -401.997983 -402.036415  27.496 -1836.848110 -1848.718070 -1858.793355 -1713.365634
45166    gdb_45167               O=C1NC2CC3C1N3C2       3.03849    1.807040    1.573270   4.3508   71.20 -0.2369  0.0210  0.2579   891.5347  0.140447 -418.041099 -418.034632 -418.033688 -418.071904  26.684 -1710.578239 -1721.629300 -1731.112216 -1593.408503
45167    gdb_45168             O=C1OC2CC3C(C2)C13       2.97360    1.821090    1.595850   4.9202   70.72 -0.2540  0.0175  0.2715   890.7424  0.140103 -421.883824 -421.877657 -421.876713 -421.914196  25.928 -1772.761871 -1784.001812 -1793.484728 -1655.680614
45168    gdb_45169             O=C1OC2CC3C(O2)C13       3.12736    1.857940    1.628760   4.6125   63.22 -0.2614  0.0073  0.2687   845.7624  0.115926 -457.805040 -457.799143 -457.798199 -457.835258  24.399 -1586.990969 -1596.622604 -1604.919528 -1482.928014
45169    gdb_45170               O=C1OC2CC3C1N3C2       3.05091    1.857900    1.617890   4.3398   67.49 -0.2554  0.0006  0.2560   864.2076  0.128217 -437.918683 -437.912632 -437.911688 -437.948983  25.087 -1646.032036 -1656.455588 -1665.345508 -1535.282972
45170    gdb_45171               N=C1OC2CC3C2CC13       2.88254    1.913720    1.623890   3.1798   76.17 -0.2508  0.0277  0.2785   895.8388  0.151374 -401.934665 -401.928338 -401.927394 -401.965094  26.923 -1792.394117 -1804.422210 -1814.498122 -1668.611064
45171    gdb_45172               N=C1OC2CC3C2NC13       2.93419    1.934380    1.645050   2.9160   72.72 -0.2327  0.0155  0.2482   871.6001  0.140147 -417.976282 -417.970096 -417.969152 -418.006642  26.099 -1669.904988 -1681.132379 -1690.615295 -1552.456011
45172    gdb_45173               N=C1OC2CC3C2OC13       2.96333    1.954410    1.659310   3.6313   68.79 -0.2480  0.0073  0.2552   854.2035  0.127215 -437.852059 -437.845964 -437.845019 -437.882371  25.437 -1604.224876 -1614.620818 -1623.510110 -1493.483343
45173    gdb_45174               N=C1OC2CN3C2CC13       2.96294    1.947550    1.660800   2.8205   72.65 -0.2333  0.0120  0.2454   867.0795  0.139606 -417.966574 -417.960362 -417.959417 -417.996924  26.115 -1663.813131 -1675.024206 -1684.506495 -1546.357879
45174    gdb_45175               O=C1CC2CC3C1CN23       2.84849    1.850270    1.608130   1.5725   74.12 -0.2261 -0.0166  0.2095   900.6624  0.150761 -401.925913 -401.919449 -401.918504 -401.956593  27.098 -1786.902159 -1798.844282 -1808.919567 -1663.276610
45175    gdb_45176               O=C1CC2CC3C2CC13       2.74333    1.838290    1.581080   3.1275   77.86 -0.2321 -0.0084  0.2236   928.1023  0.162459 -385.892183 -385.885595 -385.884651 -385.922926  27.927 -1914.340451 -1927.093944 -1937.762852 -1784.377062
45176    gdb_45177               O=C1CC2CC3C2OC13       2.81088    1.881660    1.641950   3.2448   70.19 -0.2319 -0.0243  0.2076   880.6018  0.138334 -421.812883 -421.806499 -421.805555 -421.843556  26.475 -1728.245755 -1739.349526 -1748.832442 -1611.353378
45177    gdb_45178               O=C1CC2CN3C2CC13       2.82061    1.874820    1.613440   3.0208   74.41 -0.2180 -0.0220  0.1960   899.1455  0.150740 -401.924429 -401.917950 -401.917006 -401.955099  27.111 -1785.970935 -1797.903646 -1807.979558 -1662.339112
45178    gdb_45179               O=C1CC2NC3C2NC13       2.84601    1.885560    1.618650   3.7662   70.82 -0.2207 -0.0172  0.2035   879.6923  0.139759 -417.970943 -417.964618 -417.963674 -418.001519  26.510 -1666.554717 -1677.694885 -1687.177801 -1549.241282
45179    gdb_45180               O=C1CC2NC3C2OC13       2.87203    1.904630    1.651910   4.0855   66.78 -0.2312 -0.0230  0.2082   858.6121  0.126805 -437.849676 -437.843422 -437.842478 -437.880219  25.875 -1602.729522 -1613.025690 -1621.915610 -1492.132943
45180    gdb_45181               O=C1CC2OC3C2CC13       2.84125    1.880260    1.603730   3.5623   70.29 -0.2397 -0.0135  0.2261   885.3063  0.138350 -421.815825 -421.809460 -421.808516 -421.846445  26.496 -1730.091886 -1741.207581 -1750.690497 -1613.166252
45181    gdb_45182               O=C1CC2OC3C2NC13       2.89087    1.900200    1.625540   3.0149   66.97 -0.2313 -0.0254  0.2059   861.0864  0.126981 -437.856012 -437.849770 -437.848826 -437.886595  25.735 -1606.705419 -1617.009117 -1625.899037 -1496.133941
45182    gdb_45183               O=C1CC2OC3C2OC13       2.91652    1.919710    1.660170   2.8997   63.01 -0.2415 -0.0318  0.2097   839.9412  0.114042 -457.734196 -457.728036 -457.727092 -457.764734  25.064 -1542.535721 -1552.002322 -1560.299246 -1438.673569
45183    gdb_45184               O=C1CN2CC3C2CC13       2.83415    1.882060    1.617070   2.6327   74.38 -0.2118 -0.0155  0.1963   896.0516  0.150726 -401.919162 -401.912709 -401.911765 -401.949787  27.116 -1782.665845 -1794.614872 -1804.690784 -1659.005784
45184    gdb_45185               O=C1NC2CC3C2CC13       2.87399    1.869340    1.587090   3.7815   74.74 -0.2348  0.0257  0.2605   903.1861  0.151733 -401.958303 -401.951919 -401.950975 -401.988773  27.189 -1807.227175 -1819.219500 -1829.295412 -1683.469850
45185    gdb_45186               O=C1NC2CC3C2OC13       2.95853    1.903100    1.616490   4.3319   67.31 -0.2362  0.0070  0.2432   862.9392  0.127391 -437.875318 -437.869079 -437.868134 -437.905779  25.916 -1618.820108 -1629.125688 -1638.014981 -1508.172073
45186    gdb_45187               O=C1NC2CN3C2CC13       2.95435    1.903180    1.622910   3.6299   71.15 -0.2247  0.0102  0.2349   874.2043  0.139953 -417.989812 -417.983533 -417.982589 -418.020208  26.416 -1678.395185 -1689.564217 -1699.047133 -1560.968798
45187    gdb_45188               O=C1OC2CC3C2CC13       2.91216    1.913560    1.616750   4.4552   70.88 -0.2586  0.0117  0.2703   878.7651  0.139161 -421.835527 -421.829327 -421.828383 -421.865912  26.010 -1742.455069 -1753.674302 -1763.157218 -1625.381969
45188    gdb_45189               O=C1OC2CC3C2NC13       2.96218    1.934770    1.639010   3.8288   67.45 -0.2384 -0.0013  0.2370   854.5675  0.127918 -437.876046 -437.869987 -437.869042 -437.906361  25.191 -1619.276934 -1629.695466 -1638.584759 -1508.537284
45189    gdb_45190               O=C1OC2CC3C2OC13       2.99157    1.954020    1.653320   4.7275   63.49 -0.2513 -0.0099  0.2414   837.4201  0.114961 -457.751012 -457.745035 -457.744091 -457.781291  24.544 -1553.087913 -1562.669347 -1570.966271 -1449.063236
45190    gdb_45191               O=C1OC2CN3C2CC13       2.99277    1.948280    1.651790   3.6113   67.31 -0.2373 -0.0036  0.2336   850.3722  0.127376 -437.866583 -437.860496 -437.859552 -437.896888  25.212 -1613.338817 -1623.739778 -1632.629698 -1502.592891
45191    gdb_45192               N=C1OC2CC3CC12C3       3.45586    1.579200    1.336980   2.9109   77.56 -0.2624  0.0207  0.2831   983.8940  0.150661 -401.896655 -401.890046 -401.889102 -401.927410  27.710 -1768.542500 -1780.393635 -1790.469547 -1644.964015
45192    gdb_45193               N=C1OC2CC3CC12N3       3.51263    1.595400    1.349910   3.1848   73.88 -0.2514  0.0097  0.2612   960.2433  0.139030 -417.927465 -417.920942 -417.919998 -417.958168  27.150 -1639.271881 -1650.287802 -1659.770718 -1522.038140
45193    gdb_45194               N=C1OC2CC3CC12O3       3.55609    1.608140    1.359590   3.1240   70.27 -0.2636  0.0003  0.2639   941.9471  0.125855 -437.800906 -437.794402 -437.793457 -437.831615  26.746 -1572.125908 -1582.265199 -1591.154491 -1461.633496
45194    gdb_45195               N=C1OC2CN3CC12C3       3.63331    1.566570    1.337760   1.6838   73.69 -0.2422  0.0128  0.2550   962.9853  0.139072 -417.919477 -417.912993 -417.912049 -417.950163  26.869 -1634.259339 -1645.299733 -1654.782649 -1517.014930
45195    gdb_45196               O=C1CC2CC3CC12C3       3.26793    1.551640    1.303230   3.0753   80.09 -0.2356 -0.0152  0.2203  1012.6259  0.161815 -385.861886 -385.855047 -385.854103 -385.892886  28.704 -1895.328811 -1907.924799 -1918.593707 -1765.526692
45196    gdb_45197               O=C1CC2CC3CC12O3       3.35494    1.585160    1.332600   3.7821   72.72 -0.2494 -0.0306  0.2188   968.0268  0.137161 -421.771895 -421.765181 -421.764236 -421.802843  27.637 -1702.525416 -1713.422110 -1722.904398 -1585.805604
45197    gdb_45198               O=C1CC2OC3CC12C3       3.39766    1.581110    1.335970   1.9032   72.94 -0.2441 -0.0269  0.2172   962.4965  0.137402 -421.774850 -421.768258 -421.767314 -421.805650  27.409 -1704.379705 -1715.352955 -1724.835871 -1587.567022
45198    gdb_45199               O=C1CN2CC3CC12C3       3.33145    1.602410    1.335750   3.0981   77.10 -0.2191 -0.0219  0.1972   980.7525  0.149543 -401.899856 -401.893104 -401.892160 -401.930772  28.027 -1770.551156 -1782.312558 -1792.388470 -1647.073701
45199    gdb_45200               O=C1NC2CC3CC12C3       3.43225    1.553680    1.315470   3.5471   76.30 -0.2431  0.0136  0.2567   988.6704  0.151052 -401.921325 -401.914690 -401.913746 -401.952090  27.802 -1784.023147 -1795.857967 -1805.933879 -1660.450937
45200    gdb_45201               O=C1NC2CC3CC12O3       3.53353    1.581370    1.337500   3.9566   68.78 -0.2564 -0.0068  0.2496   946.8015  0.126314 -437.826666 -437.820128 -437.819184 -437.857404  26.821 -1588.290540 -1598.408495 -1607.298415 -1477.816325
45201    gdb_45202               O=C1NC2CN3CC12C3       3.60693    1.541140    1.315910   2.6852   72.25 -0.2242  0.0051  0.2294   967.6133  0.139517 -417.944187 -417.937679 -417.936735 -417.974882  26.953 -1649.765087 -1660.790420 -1670.273336 -1532.526325
45202    gdb_45203               O=C1OC2CC3CC12C3       3.47701    1.576390    1.338270   4.4676   72.06 -0.2686  0.0027  0.2713   963.9560  0.138683 -421.799924 -421.793463 -421.792519 -421.830620  26.678 -1720.113866 -1731.169319 -1740.652235 -1603.235922
45203    gdb_45204               O=C1OC2CC3CC12N3       3.53726    1.591520    1.350220   4.3228   68.38 -0.2586 -0.0082  0.2503   940.7217  0.127036 -437.830458 -437.824083 -437.823138 -437.861104  26.120 -1590.670054 -1600.890293 -1609.779586 -1480.138109
45204    gdb_45205               O=C1OC2CC3CC12O3       3.58531    1.601940    1.358590   4.1184   64.83 -0.2730 -0.0177  0.2553   923.0448  0.113850 -457.703361 -457.697004 -457.696059 -457.734018  25.710 -1523.186481 -1532.529463 -1540.825759 -1419.399003
45205    gdb_45206               O=C1OC2CN3CC12C3       3.65951    1.562680    1.338040   3.0585   68.22 -0.2445 -0.0056  0.2389   943.3246  0.127073 -437.822146 -437.815808 -437.814864 -437.852774  25.849 -1585.454199 -1595.697656 -1604.587576 -1474.910959
45206    gdb_45207               N=C1OC2CC3CC1C23       3.10029    1.802030    1.423070   3.1969   75.59 -0.2515  0.0263  0.2778   941.3332  0.151100 -401.946896 -401.940329 -401.939385 -401.977842  27.137 -1800.069180 -1811.946670 -1822.022582 -1676.610549
45207    gdb_45208               N=C1OC2CC3NC1C23       3.22724    1.811510    1.437920   3.7579   72.33 -0.2310  0.0178  0.2488   917.5132  0.139495 -417.981490 -417.975044 -417.974100 -418.012239  26.662 -1673.173055 -1684.237294 -1693.720210 -1555.968179
45208    gdb_45209               N=C1OC2CC3OC1C23       3.27394    1.836910    1.463270   3.8889   68.90 -0.2589  0.0032  0.2621   893.8276  0.126994 -437.865395 -437.859101 -437.858157 -437.896064  25.597 -1612.593336 -1622.864403 -1631.754323 -1502.075823
45209    gdb_45210               N=C1OC2CN3CC1C23       3.22433    1.815940    1.441570   1.9001   71.85 -0.2291  0.0174  0.2465   913.6752  0.139445 -417.977575 -417.971169 -417.970225 -418.008416  26.169 -1670.716357 -1681.805696 -1691.288612 -1553.569212
45210    gdb_45211               O=C1CC2CC3CC1C23       2.88516    1.774910    1.385610   2.9900   77.45 -0.2314 -0.0146  0.2168   972.1422  0.161820 -385.899486 -385.892614 -385.891670 -385.930920  28.276 -1918.923150 -1931.498430 -1942.167338 -1789.393369
45211    gdb_45212               O=C1CC2CC3CC1N23       2.92494    1.836850    1.420400   2.3590   73.69 -0.2217 -0.0244  0.1973   940.4841  0.150210 -401.938338 -401.931601 -401.930657 -401.969612  27.390 -1794.698958 -1806.469772 -1816.545684 -1671.446150
45212    gdb_45213               O=C1CC2CC3CN1C23       2.80528    1.997910    1.521940   3.9228   74.35 -0.2385  0.0070  0.2455   905.4386  0.151096 -401.952568 -401.946066 -401.945122 -401.983313  26.916 -1803.628411 -1815.546689 -1825.622601 -1680.043651
45213    gdb_45214               O=C1CC2CC3OC1C23       3.13325    1.765360    1.404460   3.8964   70.64 -0.2340 -0.0313  0.2027   930.6715  0.137863 -421.818505 -421.811864 -421.810920 -421.849797  26.725 -1731.773610 -1742.716112 -1752.199028 -1615.269662
45214    gdb_45215               O=C1CC2OC3CC1C23       2.99664    1.825900    1.428730   2.9434   70.66 -0.2370 -0.0205  0.2165   920.2909  0.137789 -421.825599 -421.818998 -421.818054 -421.856788  26.708 -1736.225159 -1747.192761 -1756.675677 -1619.656577
45215    gdb_45216               O=C1CC2OC3CN1C23       2.94956    2.035910    1.557740   3.6608   67.53 -0.2487 -0.0030  0.2457   859.0404  0.126829 -437.873725 -437.867481 -437.866537 -437.904294  25.410 -1617.820486 -1628.122929 -1637.012849 -1507.240222
45216    gdb_45217               O=C1CN2CC3CC1C23       2.96243    1.825370    1.418900   2.4647   74.22 -0.2118 -0.0206  0.1913   938.7315  0.150289 -401.933593 -401.926905 -401.925961 -401.964787  27.274 -1791.721428 -1803.522989 -1813.598901 -1668.418419
45217    gdb_45218               O=C1CN2CC3NC1C23       3.14789    1.799020    1.414970   3.1024   70.64 -0.2106 -0.0254  0.1852   920.7290  0.138589 -417.967060 -417.960410 -417.959465 -417.998273  26.921 -1664.118100 -1675.054327 -1684.536615 -1547.204388
45218    gdb_45219               O=C1CN2CC3OC1C23       3.16831    1.833070    1.443270   2.8237   67.28 -0.2241 -0.0394  0.1847   896.2313  0.126154 -437.849579 -437.843108 -437.842164 -437.880651  25.804 -1602.668654 -1612.828652 -1621.718572 -1492.404027
45219    gdb_45220               O=C1NC2CC3CC1C23       3.06635    1.777140    1.407830   3.7993   74.37 -0.2347  0.0306  0.2652   943.8996  0.151467 -401.971240 -401.964609 -401.963665 -402.002173  27.454 -1815.345259 -1827.182589 -1837.258501 -1691.878471
45220    gdb_45221               O=C1NC2CC3CN1C23       3.02428    1.944180    1.511430   4.5592   70.49 -0.2333  0.0315  0.2649   888.5250  0.140094 -418.013121 -418.006727 -418.005782 -418.043822  26.277 -1693.021792 -1704.118661 -1713.600950 -1575.786796
45221    gdb_45222               O=C1NC2CC3OC1C23       3.22766    1.810950    1.447040   4.7415   67.46 -0.2367  0.0076  0.2443   896.9625  0.127332 -437.889071 -437.882693 -437.881749 -437.919776  25.967 -1627.450239 -1637.668596 -1646.558516 -1516.955317
45222    gdb_45223               O=C1NC2CN3CC1C23       3.18964    1.791260    1.425990   2.7727   70.71 -0.2204  0.0217  0.2421   916.0557  0.139795 -418.002540 -417.996062 -417.995118 -418.033379  26.502 -1686.382119 -1697.426278 -1706.909194 -1569.233719
45223    gdb_45224               O=C1OC2CC3CC1C23       3.10819    1.810860    1.432900   4.4522   70.28 -0.2589  0.0103  0.2692   919.5674  0.138993 -421.848680 -421.842279 -421.841335 -421.879482  26.154 -1750.708694 -1761.801799 -1771.284715 -1633.897267
45224    gdb_45225               O=C1OC2CC3CN1C23       3.07235    1.971320    1.530110   5.0709   66.66 -0.2526  0.0176  0.2701   867.7402  0.127545 -437.890550 -437.884366 -437.883422 -437.921143  25.047 -1628.378325 -1638.718418 -1647.608338 -1517.813122
45225    gdb_45226               O=C1OC2CC3NC1C23       3.22392    1.823090    1.449800   5.1748   66.87 -0.2353  0.0024  0.2377   895.4762  0.127335 -437.882193 -437.875896 -437.874951 -437.912849  25.714 -1623.134232 -1633.403417 -1642.292709 -1512.608562
45226    gdb_45227               O=C1OC2CC3OC1C23       3.27566    1.845180    1.473130   4.9110   63.44 -0.2574 -0.0131  0.2443   872.8643  0.114812 -457.764958 -457.758807 -457.757863 -457.795544  24.666 -1561.839153 -1571.311401 -1579.608325 -1458.007121
45227    gdb_45228               O=C1OC2CN3CC1C23       3.23223    1.824850    1.451590   2.8845   66.67 -0.2339  0.0006  0.2345   892.0540  0.127309 -437.878903 -437.872664 -437.871719 -437.909598  25.197 -1621.069728 -1631.375308 -1640.264600 -1510.568530
45228    gdb_45229               N=C1OC2CC3CC2C13       3.42075    1.684920    1.513780   3.1861   76.03 -0.2501  0.0256  0.2757   924.5335  0.152317 -401.958799 -401.952676 -401.951732 -401.989086  26.274 -1807.538419 -1819.694524 -1829.770436 -1683.666260
45229    gdb_45230               N=C1OC2CC3OC2C13       3.54955    1.692600    1.514660   1.8493   68.28 -0.2520  0.0129  0.2649   886.5551  0.127900 -437.874924 -437.868978 -437.868034 -437.905138  25.025 -1618.572869 -1629.062310 -1637.952230 -1507.769840
45230    gdb_45231               N=C1OC2CN3CC2C13       3.50892    1.723400    1.549070   3.5143   72.73 -0.2383  0.0071  0.2455   894.0802  0.140605 -417.982080 -417.976095 -417.975151 -418.012264  25.440 -1673.543285 -1684.896806 -1694.379722 -1555.983867
45231    gdb_45232               N=C1OC2OC3CC2C13       3.61457    1.721070    1.541030   3.0455   68.81 -0.2566  0.0167  0.2733   881.0816  0.128009 -437.883561 -437.877658 -437.876714 -437.913715  24.900 -1623.992664 -1634.509088 -1643.399008 -1513.151985
45232    gdb_45233               O=C1CC2CC3CC2C13       3.18737    1.661320    1.475450   3.0702   78.13 -0.2299 -0.0133  0.2166   953.1767  0.163221 -385.912540 -385.906152 -385.905208 -385.943115  27.335 -1927.114652 -1939.993647 -1950.662555 -1797.045841
45233    gdb_45234               O=C1CC2CC3CN2C13       3.25619    1.701690    1.526200   2.9320   74.41 -0.2384 -0.0235  0.2149   920.2025  0.151417 -401.942793 -401.936521 -401.935576 -401.973268  26.587 -1797.494510 -1809.557116 -1819.632400 -1673.740323
45234    gdb_45235               O=C1CC2CC3OC2C13       3.30233    1.667540    1.477930   1.8973   70.16 -0.2356 -0.0252  0.2104   914.6396  0.138784 -421.829950 -421.823715 -421.822771 -421.860481  26.136 -1738.955451 -1750.152721 -1759.635637 -1621.973968
45235    gdb_45236               O=C1CC2CN3CC2C13       3.26815    1.701920    1.506600   3.6552   74.64 -0.2359 -0.0299  0.2059   922.7712  0.151460 -401.935530 -401.929260 -401.928316 -401.966022  26.553 -1792.936913 -1805.000773 -1815.076685 -1669.193393
45236    gdb_45237               O=C1CC2OC3CC2C13       3.35888    1.693520    1.497580   3.1261   71.20 -0.2379 -0.0193  0.2186   910.3816  0.138643 -421.833102 -421.826873 -421.825929 -421.863585  26.166 -1740.933359 -1752.134395 -1761.617311 -1623.921756
45237    gdb_45238               O=C1CN2CC3CC2C13       3.31442    1.695820    1.506030   2.4573   74.56 -0.2138 -0.0188  0.1950   921.8151  0.151510 -401.940283 -401.934037 -401.933092 -401.970732  26.543 -1795.919463 -1807.998384 -1818.073668 -1672.148960
45238    gdb_45239               O=C1NC2CC3CC2C13       3.36422    1.667780    1.501160   3.8326   74.51 -0.2321  0.0235  0.2555   925.7108  0.152674 -401.979706 -401.973554 -401.972609 -402.009981  26.480 -1820.657750 -1832.795657 -1842.870941 -1696.778061
45239    gdb_45240               O=C1NC2CC3OC2C13       3.49659    1.671660    1.499270   2.7776   66.79 -0.2411  0.0118  0.2529   888.5783  0.128275 -437.897139 -437.891155 -437.890211 -437.927352  25.253 -1632.512982 -1642.978577 -1651.868497 -1521.709325
45240    gdb_45241               O=C1NC2CN3CC2C13       3.45474    1.702980    1.532240   4.3299   71.19 -0.2339  0.0056  0.2395   896.5167  0.140911 -418.002656 -417.996621 -417.995677 -418.032851  25.703 -1686.454910 -1697.777055 -1707.259971 -1568.902394
45241    gdb_45242               O=C1OC2CC3CC2C13       3.44617    1.682630    1.514400   4.5381   70.52 -0.2573  0.0081  0.2654   905.6856  0.140179 -421.859844 -421.853872 -421.852928 -421.890056  25.307 -1757.714205 -1769.076510 -1778.559426 -1640.532547
45242    gdb_45243               O=C1OC2CC3OC2C13       3.57932    1.689490    1.514150   2.8155   62.90 -0.2570 -0.0053  0.2517   868.0242  0.115720 -457.775183 -457.769383 -457.768438 -457.805322  24.079 -1568.255433 -1577.947937 -1586.244233 -1464.142904
45243    gdb_45244               O=C1OC2CN3CC2C13       3.53937    1.718660    1.548590   4.5699   67.19 -0.2517 -0.0107  0.2410   875.9941  0.128437 -437.881973 -437.876133 -437.875189 -437.912089  24.487 -1622.996180 -1633.552137 -1642.442057 -1512.131655
45244    gdb_45245               O=C1OC2OC3CC2C13       3.64347    1.718380    1.541740   4.6056   63.39 -0.2678 -0.0019  0.2659   862.4153  0.115807 -457.783884 -457.778121 -457.777177 -457.813972  23.968 -1573.715388 -1583.431110 -1591.728034 -1469.570857
45245    gdb_45246               N=C1OC2CC3CC3C12       3.06381    1.682530    1.361110   2.8520   75.29 -0.2607  0.0304  0.2910   975.4163  0.150519 -401.948154 -401.941250 -401.940306 -401.979447  28.065 -1800.858586 -1812.524606 -1822.600518 -1677.617701
45246    gdb_45247               N=C1OC2CC3CN3C12       3.11548    1.749610    1.395500   3.1310   72.10 -0.2410  0.0160  0.2570   939.9058  0.138638 -417.981149 -417.974376 -417.973431 -418.012327  27.215 -1672.959074 -1683.818118 -1693.300406 -1556.023400
45247    gdb_45248               N=C1OC2CC3NC3C12       3.11304    1.715750    1.380490   3.8398   72.22 -0.2476  0.0362  0.2838   950.1849  0.139046 -417.989330 -417.982592 -417.981647 -418.020449  27.252 -1678.092725 -1688.973731 -1698.456020 -1561.120028
45248    gdb_45249               N=C1OC2CC3OC3C12       3.17530    1.733220    1.398820   3.9298   68.52 -0.2589  0.0281  0.2869   927.0229  0.126237 -437.873342 -437.866692 -437.865748 -437.904443  26.464 -1617.580150 -1627.627824 -1636.517744 -1507.333721
45249    gdb_45250               N=C1OC2CN3CC3C12       3.19852    1.675650    1.380030   1.6609   71.88 -0.2389  0.0219  0.2608   949.0936  0.138770 -417.982437 -417.975686 -417.974742 -418.013600  27.137 -1673.767306 -1684.640154 -1694.123070 -1556.822219
45250    gdb_45251               O=C1CC2CC3CC3C12       2.96562    1.600270    1.292550   2.9923   77.78 -0.2312 -0.0167  0.2145  1020.0823  0.161051 -385.896969 -385.889735 -385.888791 -385.928690  29.378 -1917.343709 -1929.691831 -1940.360739 -1787.994024
45251    gdb_45252               O=C1CC2CC3CC3N12       2.85472    1.800000    1.324570   3.7305   74.93 -0.2388  0.0152  0.2540   977.6728  0.150354 -401.959416 -401.952455 -401.951511 -401.990861  28.041 -1807.925593 -1819.555844 -1829.631756 -1684.780089
45252    gdb_45253               O=C1CC2CC3CN3C12       2.98167    1.685370    1.331950   3.5660   74.48 -0.2284 -0.0302  0.1982   980.4873  0.149174 -401.929921 -401.922807 -401.921862 -401.961571  28.529 -1789.417215 -1800.951458 -1811.026742 -1666.400350
45253    gdb_45254               O=C1CC2CC3NC3C12       3.10815    1.606640    1.322660   3.8045   74.75 -0.2267 -0.0087  0.2180   989.6713  0.149863 -401.942541 -401.935521 -401.934577 -401.974015  28.442 -1797.336378 -1808.929607 -1819.005519 -1674.209072
45254    gdb_45255               O=C1CC2CC3OC3C12       3.19075    1.613790    1.337470   3.9225   71.04 -0.2382 -0.0169  0.2213   967.3423  0.136995 -421.826970 -421.820040 -421.819096 -421.858410  27.681 -1737.085474 -1747.846626 -1757.329542 -1620.674397
45255    gdb_45256               O=C1CC2CN3CC3C12       3.06740    1.606260    1.312050   2.0705   74.67 -0.2278 -0.0246  0.2032   991.7996  0.149494 -401.932311 -401.925259 -401.924314 -401.963865  28.369 -1790.916961 -1802.490110 -1812.565394 -1667.839856
45256    gdb_45257               O=C1CC2OC3CC3C12       3.04760    1.655650    1.332510   1.9197   70.81 -0.2405 -0.0276  0.2129   966.4063  0.136498 -421.815665 -421.808607 -421.807663 -421.847438  28.086 -1729.991485 -1740.672315 -1750.155231 -1613.789368
45257    gdb_45258               O=C1CN2CC3CC3C12       3.05972    1.639080    1.317130   2.7055   74.78 -0.2245 -0.0227  0.2019   988.9820  0.149458 -401.932591 -401.925534 -401.924590 -401.964076  28.362 -1791.092664 -1802.662675 -1812.738587 -1667.972260
45258    gdb_45259               O=C1CN2CC3NC3C12       3.18182    1.659530    1.353330   3.6701   71.67 -0.2245 -0.0156  0.2089   956.4952  0.138211 -417.976984 -417.970147 -417.969203 -418.008236  27.422 -1670.345499 -1681.164382 -1690.647298 -1553.456260
45259    gdb_45260               O=C1CN2CC3OC3C12       3.25660    1.669350    1.367730   3.2543   67.97 -0.2321 -0.0246  0.2075   934.7147  0.125358 -437.860404 -437.853666 -437.852722 -437.891622  26.630 -1609.461439 -1619.453892 -1628.343812 -1499.288428
45260    gdb_45261               O=C1NC2CC3CC3C12       3.05273    1.641390    1.323180   3.7359   74.49 -0.2378  0.0348  0.2725   987.1246  0.150514 -401.969640 -401.962550 -401.961606 -402.001154  28.578 -1814.341245 -1825.890548 -1835.966460 -1691.239039
45261    gdb_45262               O=C1NC2CC3CN3C12       3.09190    1.713940    1.358090   4.4159   71.13 -0.2341  0.0218  0.2559   950.4724  0.138670 -418.002724 -417.995766 -417.994822 -418.034129  27.715 -1686.497581 -1697.240535 -1706.723451 -1569.704351
45262    gdb_45263               O=C1NC2CC3NC3C12       3.06329    1.701210    1.357380   4.4566   71.39 -0.2338  0.0436  0.2774   954.8482  0.139002 -418.011473 -418.004483 -418.003539 -418.042898  27.864 -1691.987657 -1702.710531 -1712.193447 -1575.206977
45263    gdb_45264               O=C1NC2CC3OC3C12       3.14385    1.705080    1.369180   4.8176   67.71 -0.2459  0.0354  0.2813   934.4028  0.126180 -437.895732 -437.888830 -437.887885 -437.927161  27.082 -1631.630077 -1641.519618 -1650.408911 -1521.589471
45264    gdb_45265               O=C1NC2CN3CC3C12       3.18091    1.635450    1.340290   2.9146   71.05 -0.2262  0.0259  0.2521   960.8990  0.138778 -418.003908 -417.996961 -417.996017 -418.035313  27.661 -1687.240552 -1697.990408 -1707.473324 -1570.447322
45265    gdb_45266               O=C1OC2CC3CC3C12       3.06427    1.697410    1.369200   4.2627   70.10 -0.2627  0.0128  0.2754   952.9456  0.138552 -421.852793 -421.846051 -421.845107 -421.884006  27.018 -1753.289639 -1764.168762 -1773.651678 -1636.736117
45266    gdb_45267               O=C1OC2CC3CN3C12       3.11390    1.765470    1.403450   3.9793   66.87 -0.2477 -0.0021  0.2456   918.0574  0.126652 -437.884762 -437.878138 -437.877194 -437.915885  26.189 -1624.746303 -1634.810292 -1643.700212 -1514.513679
45267    gdb_45268               O=C1OC2CC3NC3C12       3.11274    1.734030    1.391130   5.4114   67.08 -0.2533  0.0195  0.2727   926.9217  0.127060 -437.894352 -437.887777 -437.886833 -437.925391  26.210 -1630.764114 -1640.858851 -1649.748771 -1520.478780
45268    gdb_45269               O=C1OC2CC3OC3C12       3.18013    1.747920    1.408010   5.3790   63.38 -0.2716  0.0102  0.2818   904.7419  0.114258 -457.777775 -457.771288 -457.770344 -457.808797  25.420 -1569.881936 -1579.143341 -1587.440265 -1466.323498
45269    gdb_45270               O=C1OC2CN3CC3C12       3.20094    1.689440    1.388190   2.8845   66.80 -0.2434  0.0038  0.2472   926.7696  0.126787 -437.886582 -437.879989 -437.879045 -437.917672  26.096 -1625.888369 -1635.971811 -1644.861731 -1515.635038
45270    gdb_45271               N=C1OC2CC3CCC123       2.90066    1.694230    1.278720   2.8176   77.31 -0.2530  0.0213  0.2743  1011.3871  0.149475 -401.916563 -401.909423 -401.908479 -401.948070  28.649 -1781.034949 -1792.552877 -1802.628789 -1657.928351
45271    gdb_45272               N=C1OC2CC3CNC123       2.93742    1.735560    1.291380   3.5299   74.14 -0.2341  0.0148  0.2489   984.1053  0.138206 -417.955652 -417.948705 -417.947761 -417.986930  27.880 -1656.959477 -1667.709334 -1677.192250 -1540.086554
45272    gdb_45273               N=C1OC2CC3COC123       2.93181    1.775260    1.309480   3.5477   70.27 -0.2563  0.0052  0.2616   960.6219  0.125442 -437.832107 -437.825251 -437.824307 -437.863382  27.050 -1591.704816 -1601.623224 -1610.513144 -1481.567574
45273    gdb_45274               N=C1OC2CC3OCC123       3.05297    1.689820    1.284790   1.7298   70.12 -0.2606  0.0097  0.2703   968.3672  0.125531 -437.833583 -437.826718 -437.825774 -437.864882  26.990 -1592.631020 -1602.543779 -1611.433699 -1482.508838
45274    gdb_45275               N=C1OC2CN3CCC123       2.97506    1.744550    1.312600   3.2755   73.68 -0.2309  0.0072  0.2381   977.7039  0.137611 -417.946978 -417.939978 -417.939034 -417.978378  27.793 -1651.516464 -1662.233063 -1671.715979 -1534.720097
45275    gdb_45276               O=C1CC2CC3CCC123       2.69735    1.702520    1.251390   3.0216   79.98 -0.2304 -0.0179  0.2126  1040.2251  0.160184 -385.870040 -385.862530 -385.861586 -385.902141  29.832 -1900.445519 -1912.620449 -1923.289357 -1771.334288
45276    gdb_45277               O=C1CC2CC3COC123       2.75496    1.775800    1.275110   4.0013   72.80 -0.2376 -0.0295  0.2081   990.2933  0.136385 -421.788691 -421.781504 -421.780560 -421.820450  28.132 -1713.065057 -1723.664939 -1733.147855 -1596.854155
45277    gdb_45278               O=C1CC2CC3OCC123       2.83863    1.694550    1.252370   2.4377   72.71 -0.2438 -0.0293  0.2146   998.3655  0.136309 -421.788296 -421.781080 -421.780136 -421.820123  28.145 -1712.817191 -1723.398875 -1732.881791 -1596.648960
45278    gdb_45279               O=C1CC2CN3CCC123       2.76573    1.759740    1.283710   3.4586   76.05 -0.2217 -0.0294  0.1922  1005.7068  0.148423 -401.901059 -401.893672 -401.892728 -401.933109  28.960 -1771.306050 -1782.668983 -1792.744895 -1648.540189
45279    gdb_45280               O=C1CC2NC3CNC123       2.83214    1.740730    1.264410   4.2313   73.32 -0.2118 -0.0254  0.1864   991.2391  0.137451 -417.949290 -417.942098 -417.941154 -417.980924  28.569 -1652.967265 -1663.563382 -1673.046298 -1536.317735
45280    gdb_45281               O=C1CC2NC3COC123       2.83256    1.779420    1.282110   3.8918   69.53 -0.2282 -0.0343  0.1938   967.4054  0.124781 -437.826683 -437.819616 -437.818672 -437.858252  27.661 -1588.301208 -1598.087210 -1606.977130 -1478.348453
45281    gdb_45282               O=C1CC2OC3CCC123       2.82982    1.721980    1.264400   2.0069   72.84 -0.2412 -0.0276  0.2136   995.9533  0.136130 -421.793075 -421.785858 -421.784914 -421.824809  28.352 -1715.816056 -1726.397113 -1735.880029 -1599.589467
45282    gdb_45283               O=C1CC2OC3CNC123       2.87625    1.758210    1.271430   2.6932   69.59 -0.2295 -0.0314  0.1980   970.2299  0.124870 -437.831797 -437.824764 -437.823820 -437.863318  27.620 -1591.510289 -1601.317627 -1610.207547 -1481.527414
45283    gdb_45284               O=C1CC2OC3COC123       2.87855    1.794710    1.289840   2.4178   65.83 -0.2485 -0.0408  0.2077   946.5640  0.112236 -457.708203 -457.701325 -457.700381 -457.739607  26.664 -1526.224880 -1535.240929 -1543.537853 -1422.906150
45284    gdb_45285               O=C1CN2CC3CCC123       2.83501    1.694320    1.278860   2.4654   76.42 -0.2286 -0.0326  0.1960  1012.3843  0.148353 -401.902768 -401.895425 -401.894481 -401.934651  28.980 -1772.378463 -1783.769006 -1793.844918 -1649.507808
45285    gdb_45286               O=C1CN2CC3OCC123       2.96770    1.691660    1.277680   1.7057   69.25 -0.2391 -0.0448  0.1943   971.7516  0.124473 -437.819261 -437.812236 -437.811291 -437.850817  27.286 -1583.643836 -1593.456194 -1602.345487 -1473.682924
45286    gdb_45287               O=C1NC2CC3CCC123       2.84784    1.674840    1.285870   3.7339   76.37 -0.2378  0.0247  0.2625  1010.0583  0.149686 -401.939254 -401.932000 -401.931055 -401.970860  28.970 -1795.273756 -1806.720148 -1816.795432 -1672.229281
45287    gdb_45288               O=C1NC2CC3COC123       2.88263    1.750010    1.314710   4.7324   69.07 -0.2424  0.0086  0.2510   960.2526  0.125810 -437.855686 -437.848749 -437.847805 -437.886994  27.308 -1606.500851 -1616.368430 -1625.258350 -1496.384317
45288    gdb_45289               O=C1NC2CC3OCC123       3.00087    1.667520    1.288260   3.1014   69.11 -0.2510  0.0141  0.2652   968.1433  0.125783 -437.856717 -437.849735 -437.848791 -437.888105  27.319 -1607.147813 -1616.987154 -1625.877074 -1497.081479
45289    gdb_45290               O=C1NC2CN3CCC123       2.92053    1.725410    1.318600   4.2530   72.69 -0.2246  0.0116  0.2362   976.9305  0.137908 -417.969997 -417.962892 -417.961948 -418.001472  28.095 -1665.961094 -1676.611804 -1686.094720 -1549.211789
45290    gdb_45291               O=C1OC2CC3CCC123       2.92104    1.689270    1.282460   4.4166   71.86 -0.2635  0.0036  0.2672   991.7443  0.137549 -421.820771 -421.813792 -421.812848 -421.852210  27.578 -1733.195546 -1743.925950 -1753.408866 -1616.783841
45291    gdb_45292               O=C1OC2CC3CNC123       2.95634    1.729940    1.295600   4.9456   68.60 -0.2411 -0.0028  0.2383   964.5367  0.126317 -437.859948 -437.853167 -437.852223 -437.891146  26.803 -1609.175294 -1619.140765 -1628.030685 -1498.989734
45292    gdb_45293               O=C1OC2CC3COC123       2.95289    1.767630    1.313130   4.7799   64.77 -0.2648 -0.0128  0.2520   941.5296  0.113558 -457.735644 -457.728963 -457.728019 -457.766825  25.955 -1543.444354 -1552.584023 -1560.880947 -1439.985690
45293    gdb_45294               O=C1OC2CC3OCC123       3.07778    1.682910    1.288390   2.8346   64.79 -0.2705 -0.0086  0.2620   948.8784  0.113594 -457.736941 -457.730240 -457.729296 -457.768162  25.916 -1544.258233 -1553.385352 -1561.682276 -1440.824670
45294    gdb_45295               O=C1OC2CN3CCC123       3.00000    1.735090    1.316590   4.8058   68.22 -0.2391 -0.0104  0.2286   958.9946  0.125690 -437.850101 -437.843263 -437.842319 -437.881422  26.731 -1602.996213 -1612.925916 -1621.815836 -1492.887837
45295    gdb_45296               N=C1OC2CC=CC2=C1       4.47391    1.341900    1.082200   4.0878   83.04 -0.2291 -0.0502  0.1789  1072.8688  0.127257 -400.780416 -400.773753 -400.772809 -400.811446  26.746 -1695.944101 -1705.984245 -1714.874165 -1585.909143
45296    gdb_45297               O=C1CC2CC=CC2=C1       4.32023    1.263030    1.014640   4.5856   85.13 -0.2306 -0.0576  0.1730  1130.3597  0.138578 -384.743212 -384.736308 -384.735363 -384.774578  27.631 -1821.202428 -1831.980523 -1841.462811 -1705.000939
45297    gdb_45298               O=C1NC2CC=CC2=C1       4.50818    1.300910    1.050790   4.7773   80.00 -0.2364 -0.0494  0.1871  1086.9421  0.127703 -400.806132 -400.799430 -400.798486 -400.837151  26.977 -1712.081123 -1722.096794 -1730.986714 -1602.039262
45298    gdb_45299               O=C1OC2CC=CC2=C1       4.49009    1.342140    1.085060   5.4709   76.14 -0.2506 -0.0616  0.1890  1050.1998  0.115170 -420.683388 -420.676891 -420.675947 -420.714330  25.728 -1647.329097 -1656.584854 -1664.881778 -1543.976482
45299    gdb_45300                N=C1CC2C=CCC2O1       3.28894    1.462490    1.252150   3.2801   77.58 -0.2510  0.0114  0.2624  1041.8487  0.150739 -401.989568 -401.982468 -401.981524 -402.021404  28.204 -1826.846244 -1838.389272 -1848.465184 -1703.946096
45300    gdb_45301                N=C1CC2CC=CC2O1       3.67287    1.378700    1.159580   3.4648   77.52 -0.2508  0.0047  0.2555  1075.6784  0.150857 -401.987860 -401.980734 -401.979790 -402.019799  28.194 -1825.774459 -1837.301171 -1847.377083 -1702.938944
45301    gdb_45302                N=C1CC2N=COC2O1       3.48798    1.538070    1.300480   2.4682   65.47 -0.2688  0.0009  0.2697   958.4723  0.115732 -453.985540 -453.978914 -453.977969 -454.017145  25.392 -1539.381233 -1548.554788 -1556.851084 -1435.828443
45302    gdb_45303                N=C1OC2CC=CC2O1       3.59397    1.494790    1.259090   4.5415   70.62 -0.2484 -0.0062  0.2422   997.2064  0.127034 -437.922411 -437.915604 -437.914659 -437.954086  26.467 -1648.371389 -1658.320544 -1667.209837 -1538.485151
45303    gdb_45304                O=C1CC2C=CCC2N1       3.37457    1.398050    1.189300   3.9134   76.59 -0.2333  0.0138  0.2471  1065.1970  0.151105 -402.014278 -402.007057 -402.006112 -402.046285  28.571 -1842.351991 -1853.819091 -1863.894375 -1719.559148
45304    gdb_45305                O=C1CC2C=CCC2O1       3.35111    1.453320    1.237680   4.3462   72.54 -0.2526  0.0066  0.2592  1026.6718  0.138617 -421.892366 -421.885433 -421.884489 -421.924071  27.236 -1778.122053 -1788.881322 -1798.364238 -1661.877265
45305    gdb_45306                O=C1CC2C=CCN2C1       3.88264    1.317760    1.072620   2.8267   77.11 -0.2077 -0.0186  0.1891  1108.5792  0.149330 -401.973149 -401.965783 -401.964839 -402.005467  28.683 -1816.543174 -1827.919284 -1837.995196 -1693.945485
45306    gdb_45307                O=C1CC2CC=CC2C1       3.31286    1.343760    1.143660   2.7623   79.27 -0.2322 -0.0147  0.2175  1106.2775  0.161258 -385.938483 -385.930940 -385.929995 -385.971991  29.480 -1943.394118 -1955.548340 -1966.216620 -1815.165791
45307    gdb_45308                O=C1CC2CC=CC2N1       3.59732    1.348130    1.137780   3.9723   76.27 -0.2339  0.0105  0.2444  1085.4695  0.151143 -402.012167 -402.004916 -402.003972 -402.044259  28.612 -1841.027320 -1852.475594 -1862.551506 -1718.287814
45308    gdb_45309                O=C1CC2CC=CC2O1       3.64288    1.383470    1.164520   4.6583   72.19 -0.2559  0.0005  0.2564  1053.8525  0.138720 -421.890622 -421.883643 -421.882699 -421.922528  27.224 -1777.027677 -1787.758081 -1797.240997 -1660.909019
45309    gdb_45310                O=C1CC2N=COC2O1       3.59173    1.522220    1.280230   3.3763   60.55 -0.2707 -0.0057  0.2649   944.7816  0.103549 -473.887225 -473.880769 -473.879824 -473.918667  24.440 -1489.958625 -1498.350302 -1506.053603 -1393.041115
45310    gdb_45311                O=C1CC2OC=NC2C1       3.20263    1.488670    1.276440   2.8328   67.53 -0.2417 -0.0257  0.2161   991.3181  0.126305 -437.933694 -437.926683 -437.925739 -437.966096  26.690 -1655.451573 -1665.272717 -1674.162637 -1546.021534
45311    gdb_45312                O=C1NC2C=CCC2O1       3.51956    1.475110    1.252810   5.0066   68.97 -0.2582  0.0000  0.2582   997.7916  0.127584 -437.952604 -437.945763 -437.944819 -437.984150  26.720 -1667.317768 -1677.245588 -1686.135508 -1557.350581
45312    gdb_45313                O=C1NC2CC=CC2N1       3.58368    1.418600    1.205780   4.2098   72.78 -0.2422  0.0086  0.2509  1033.8753  0.139892 -418.072447 -418.065340 -418.064396 -418.104034  28.218 -1730.249391 -1740.898846 -1750.381762 -1613.570368
45313    gdb_45314                O=C1NC2CC=CC2O1       3.68566    1.438720    1.209200   5.2150   69.12 -0.2587 -0.0008  0.2579  1013.6170  0.127481 -437.953028 -437.946112 -437.945167 -437.984706  26.837 -1667.583832 -1677.464589 -1686.353881 -1557.699476
45314    gdb_45315                O=C1OC2CC=CC2O1       3.62635    1.494250    1.257330   5.4346   65.43 -0.2756 -0.0115  0.2641   977.7115  0.115203 -457.831007 -457.824416 -457.823472 -457.862508  25.258 -1603.285495 -1612.481639 -1620.778563 -1500.027634
45315    gdb_45316                N=C1NC2CN=COC12       2.82933    1.732420    1.359610   3.2455   70.24 -0.2374  0.0113  0.2487   954.2516  0.126961 -434.060924 -434.053606 -434.052662 -434.093113  27.748 -1574.414433 -1584.042304 -1592.932224 -1464.490544
45316    gdb_45317                N=C1OC2CC=CCC12       3.30637    1.447640    1.106970   2.6494   77.24 -0.2524  0.0093  0.2617  1090.6951  0.150208 -401.963553 -401.956114 -401.955170 -401.995978  28.921 -1810.521597 -1821.851900 -1831.927812 -1687.991052
45317    gdb_45318                N=C1OC2CN=COC12       2.94559    1.709250    1.342330   2.5470   66.34 -0.2608  0.0010  0.2618   943.6167  0.114930 -453.944772 -453.937816 -453.936872 -453.976723  26.155 -1513.798947 -1522.765423 -1531.062347 -1410.463274
45318    gdb_45319                O=C1CC2CC=CCC12       2.60634    1.637400    1.283340   2.8303   79.34 -0.2324 -0.0178  0.2146  1041.8336  0.160695 -385.915585 -385.907884 -385.906939 -385.948262  30.112 -1929.025417 -1941.080492 -1951.748773 -1800.275630
45319    gdb_45320                O=C1CC2CC=CCN12       3.02500    1.539370    1.132530   3.7557   78.33 -0.2402  0.0119  0.2521  1076.5275  0.150340 -401.986895 -401.979503 -401.978559 -402.018950  28.784 -1825.168912 -1836.528708 -1846.604620 -1702.406189
45320    gdb_45321                O=C1CC2CN=COC12       3.28226    1.512490    1.215830   2.3738   69.20 -0.2420 -0.0418  0.2001  1004.4905  0.125588 -437.893960 -437.886668 -437.885724 -437.926323  27.437 -1630.518131 -1640.162944 -1649.052864 -1521.063618
45321    gdb_45322                O=C1CC2OC=NCC12       2.75137    1.683000    1.293800   3.2645   69.23 -0.2499 -0.0320  0.2179   979.2564  0.125458 -437.900557 -437.893270 -437.892326 -437.932961  27.459 -1634.657807 -1644.305758 -1653.195678 -1525.229023
45322    gdb_45323                O=C1CN2CC=CCC12       2.86589    1.599700    1.273580   2.5159   76.10 -0.2223 -0.0241  0.1982  1020.8632  0.148892 -401.946695 -401.939147 -401.938203 -401.979086  29.252 -1799.943051 -1811.204955 -1821.280867 -1677.391170
45323    gdb_45324                O=C1NC2CC=CCC12       3.33067    1.408730    1.079600   3.6132   76.54 -0.2412  0.0127  0.2540  1102.4380  0.150112 -401.985027 -401.977365 -401.976421 -402.017717  29.492 -1823.996726 -1835.187094 -1845.263006 -1701.632471
45324    gdb_45325                O=C1NC2CN=COC12       2.96616    1.664590    1.312480   3.7472   65.54 -0.2465  0.0084  0.2550   952.4143  0.114961 -453.966928 -453.959759 -453.958815 -453.999180  26.682 -1527.702036 -1536.534853 -1544.831777 -1424.555244
45325    gdb_45326                O=C1OC2CC=CCC12       3.30403    1.449000    1.109230   4.0988   72.08 -0.2584  0.0042  0.2627  1070.2986  0.138234 -421.868105 -421.860808 -421.859864 -421.900551  27.871 -1762.898057 -1773.428913 -1782.911829 -1647.118254
45326    gdb_45327                O=C1OC2CN=CNC12       2.97885    1.668900    1.332450   3.7375   65.20 -0.2379 -0.0038  0.2341   945.0650  0.115714 -453.975566 -453.968593 -453.967648 -454.007427  26.221 -1533.122459 -1542.078267 -1550.374564 -1429.730311
45327    gdb_45328                O=C1OC2CN=COC12       2.95348    1.707790    1.343400   3.7171   61.31 -0.2672 -0.0156  0.2516   925.6256  0.102928 -473.847512 -473.840706 -473.839762 -473.879387  25.144 -1465.038360 -1473.210409 -1480.914337 -1368.392561
45328    gdb_45329              N=C1CC2CCC(=O)N12       2.51291    1.834480    1.144310   5.6896   75.62 -0.2479 -0.0097  0.2383  1046.2786  0.138203 -418.041313 -418.033958 -418.033013 -418.073377  28.463 -1710.712526 -1721.206359 -1730.688647 -1594.332824
45329    gdb_45330              N=C1CC2CNC(=O)N12       2.53172    1.904180    1.184580   6.3050   71.17 -0.2471  0.0062  0.2533  1004.9427  0.127247 -434.098827 -434.091537 -434.090593 -434.130942  27.782 -1598.198907 -1607.844348 -1616.734268 -1488.228582
45330    gdb_45331              N=C1CC2COC(=N)N12       2.54074    1.946200    1.216440   4.2062   71.43 -0.2510  0.0057  0.2566   988.5473  0.126929 -434.074346 -434.067163 -434.066219 -434.106324  27.454 -1582.836859 -1592.549444 -1601.439364 -1472.780566
45331    gdb_45332              N=C1CC2COC(=O)N12       2.56301    1.948030    1.213250   4.8441   66.49 -0.2698 -0.0048  0.2650   972.3337  0.114795 -453.977803 -453.970733 -453.969788 -454.009845  26.435 -1534.526196 -1543.421136 -1551.717433 -1431.247628
45332    gdb_45333              N=C1CCC2CC(=O)N12       2.48602    1.841250    1.149840   5.6506   75.58 -0.2480 -0.0099  0.2381  1043.9238  0.138351 -418.043920 -418.036593 -418.035649 -418.075953  28.379 -1712.348442 -1722.859845 -1732.342761 -1595.949287
45333    gdb_45334              N=C1NCC2CC(=O)N12       2.53372    1.884880    1.182780   6.0430   71.68 -0.2421 -0.0017  0.2404  1006.8920  0.127129 -434.094544 -434.087306 -434.086362 -434.126434  27.892 -1595.511286 -1605.189357 -1614.079277 -1485.399772
45334    gdb_45335              N=C1OC2CCC(=O)C12       2.45180    1.804090    1.227510   4.0067   69.86 -0.2523 -0.0360  0.2162  1004.3435  0.125562 -437.916560 -437.909319 -437.908375 -437.948596  27.822 -1644.699834 -1654.376650 -1663.266570 -1535.040126
45335    gdb_45336              N=C1OC2CNC(=O)C12       2.54059    1.842650    1.216330   5.1441   66.88 -0.2544  0.0016  0.2561   983.0235  0.115064 -453.984340 -453.977240 -453.976296 -454.016241  26.971 -1538.628223 -1547.504337 -1555.801261 -1435.261175
45336    gdb_45337              N=C1OC2COC(=N)C12       2.60331    1.825320    1.232700   4.1875   67.70 -0.2710 -0.0046  0.2664   979.5225  0.114627 -453.956241 -453.949224 -453.948280 -453.988113  26.660 -1520.995847 -1529.924045 -1538.220969 -1417.610602
45337    gdb_45338              N=C1OC2COC(=O)C12       2.61171    1.843810    1.233200   4.9402   62.83 -0.2786 -0.0183  0.2603   959.5915  0.102496 -473.857421 -473.850566 -473.849621 -473.889166  25.698 -1471.256346 -1479.397648 -1487.100949 -1374.528972
45338    gdb_45339              N=C1OCC2CC(=O)C12       2.52396    1.782370    1.184180   4.8309   70.57 -0.2487 -0.0352  0.2135  1015.2529  0.125313 -437.909719 -437.902353 -437.901409 -437.942232  27.896 -1640.407045 -1650.005423 -1658.895343 -1531.046659
45339    gdb_45340              N=C1OCC2CC(=O)N12       2.59924    1.870530    1.194510   5.4890   67.81 -0.2596 -0.0126  0.2470   986.2342  0.114622 -453.972752 -453.965698 -453.964754 -454.004652  26.626 -1531.356648 -1540.261629 -1548.558553 -1427.988973
45340    gdb_45341              N=C1OCC2NC(=O)C12       2.56232    1.816290    1.219370   5.6855   67.35 -0.2572  0.0003  0.2576   983.0209  0.114648 -453.979683 -453.972427 -453.971483 -454.011900  27.229 -1535.705913 -1544.484137 -1552.781061 -1432.537159
45341    gdb_45342              N=C1OCC2OC(=O)C12       2.61840    1.829600    1.238080   4.8145   62.84 -0.2756 -0.0193  0.2564   958.8502  0.102665 -473.860749 -473.853898 -473.852953 -473.892521  25.616 -1473.344696 -1481.488508 -1489.191809 -1376.634264
45342    gdb_45343              O=C1CC2CCC(=O)C12       2.35086    1.770810    1.169930   4.6191   73.13 -0.2430 -0.0463  0.1967  1046.4451  0.136134 -421.867697 -421.860122 -421.859178 -421.900311  29.071 -1762.642033 -1772.998442 -1782.481358 -1646.967652
45343    gdb_45344              O=C1CC2CCC(=O)N12       2.51502    1.833160    1.147770   5.7827   70.60 -0.2563 -0.0246  0.2317  1026.8131  0.125935 -437.944688 -437.937460 -437.936516 -437.976700  27.566 -1662.350407 -1672.035381 -1680.925301 -1552.675639
45344    gdb_45345              O=C1CC2CNC(=O)C12       2.46476    1.794080    1.171890   5.7573   69.84 -0.2448 -0.0311  0.2137  1019.2881  0.125806 -437.937880 -437.930467 -437.929522 -437.970327  28.140 -1658.078326 -1667.647211 -1676.536503 -1548.676524
45345    gdb_45346              O=C1CC2CNC(=O)N12       2.54929    1.888860    1.183740   6.3238   66.41 -0.2617 -0.0106  0.2510   988.2176  0.115065 -454.002652 -453.995509 -453.994565 -454.034639  26.863 -1550.119167 -1558.968299 -1567.265223 -1446.806086
45346    gdb_45347              O=C1CC2COC(=O)C12       2.53690    1.791110    1.185830   5.5176   65.76 -0.2606 -0.0445  0.2161   996.3024  0.113237 -457.811893 -457.804700 -457.803756 -457.844238  26.897 -1591.291288 -1600.109672 -1608.406596 -1488.563045
45347    gdb_45348              O=C1CC2COC(=O)N12       2.61022    1.885090    1.195550   6.2504   62.53 -0.2769 -0.0241  0.2528   967.1713  0.102490 -473.876559 -473.869625 -473.868681 -473.908487  25.611 -1483.265614 -1491.357342 -1499.061270 -1386.653073
45348    gdb_45349              O=C1CC2NCC(=O)C12       2.40535    1.783500    1.171090   4.2376   69.75 -0.2323 -0.0498  0.1825  1023.0638  0.124732 -437.904327 -437.896830 -437.895886 -437.936931  28.536 -1637.023516 -1646.539690 -1655.429610 -1527.720234
45349    gdb_45350              O=C1CC2OCC(=O)C12       2.43605    1.802420    1.176100   3.1226   66.56 -0.2546 -0.0575  0.1971  1003.1247  0.111650 -457.783592 -457.776128 -457.775184 -457.816419  27.695 -1573.532156 -1582.180485 -1590.477409 -1471.106372
45350    gdb_45351              O=C1CN2CCC(=O)C12       2.42625    1.801960    1.179090   3.9736   69.72 -0.2363 -0.0537  0.1826  1019.7717  0.124415 -437.898733 -437.891339 -437.890395 -437.931017  28.157 -1633.513231 -1643.094038 -1651.983958 -1524.009145
45351    gdb_45352              O=C1NC2CCC(=O)C12       2.41974    1.786340    1.206510   5.5032   69.49 -0.2466 -0.0312  0.2155  1011.7067  0.125597 -437.939567 -437.932115 -437.931171 -437.971902  28.363 -1659.136934 -1668.681345 -1677.571265 -1549.664851
45352    gdb_45353              O=C1NC2CNC(=O)C12       2.50868    1.825130    1.200250   6.5934   66.23 -0.2495  0.0065  0.2559   988.3070  0.115004 -454.007412 -454.000037 -453.999092 -454.039764  27.576 -1553.106110 -1561.809660 -1570.105957 -1450.022069
45353    gdb_45354              O=C1NC2COC(=O)C12       2.57846    1.827910    1.218360   6.4055   62.32 -0.2704 -0.0132  0.2572   964.0142  0.102488 -473.881093 -473.873981 -473.873037 -473.913225  26.287 -1486.110739 -1494.090771 -1501.794699 -1389.626211
45354    gdb_45355              O=C1OC2CCC(=O)C12       2.46711    1.803940    1.228360   4.5407   65.02 -0.2616 -0.0462  0.2154   985.7025  0.113620 -457.821214 -457.814142 -457.813198 -457.853150  26.769 -1597.140299 -1606.034612 -1614.331536 -1494.155405
45355    gdb_45356              O=C1OC2CNC(=O)C12       2.55638    1.845630    1.222030   5.6719   61.93 -0.2640 -0.0137  0.2502   962.2245  0.103121 -473.889078 -473.882150 -473.881206 -473.920870  25.914 -1491.121399 -1499.216892 -1506.920820 -1394.423517
45356    gdb_45357               N=C1CC2CC(CO2)O1       2.92964    1.642100    1.440010   3.2524   72.09 -0.2551  0.0238  0.2790   965.4526  0.150816 -439.109900 -439.102862 -439.101918 -439.141669  28.054 -1765.679804 -1777.261110 -1787.337022 -1642.481590
45357    gdb_45358               N=C1CC2CCC(C2)O1       2.74621    1.630450    1.441080   3.3486   78.73 -0.2494  0.0270  0.2764  1006.5082  0.175156 -403.189287 -403.182065 -403.181121 -403.221047  29.473 -1951.829094 -1965.072671 -1976.334575 -1815.510294
45358    gdb_45359               N=C1CC2CCC(O2)O1       2.86046    1.667850    1.481460   2.7308   71.18 -0.2590  0.0194  0.2784   957.9480  0.151336 -439.120222 -439.113249 -439.112305 -439.151850  27.878 -1772.156952 -1783.779046 -1793.854958 -1648.870259
45359    gdb_45360               N=C1CC2COC(C2)O1       2.90877    1.660630    1.459670   3.4023   71.61 -0.2590  0.0224  0.2813   959.8683  0.151289 -439.117406 -439.110467 -439.109523 -439.149003  27.800 -1770.389887 -1782.033316 -1792.109228 -1647.083741
45360    gdb_45361               N=C1OC2CCC(C2)O1       2.98492    1.660040    1.457530   4.9829   72.28 -0.2386  0.0565  0.2951   961.5495  0.151039 -439.119623 -439.112629 -439.111685 -439.151366  28.000 -1771.781074 -1783.389991 -1793.465903 -1648.566544
45361    gdb_45362               N=C1OC2COC(C2)O1       3.15601    1.693450    1.483720   4.3085   65.14 -0.2504  0.0479  0.2983   913.1023  0.127187 -475.045313 -475.038662 -475.037717 -475.076720  26.274 -1588.817647 -1598.864067 -1607.753359 -1478.507213
45362    gdb_45363               O=C1CC2CC(CO2)N1       2.95926    1.594230    1.396960   3.9169   71.04 -0.2384  0.0285  0.2669   976.3988  0.151394 -439.137565 -439.130524 -439.129580 -439.169121  28.284 -1783.039841 -1794.619264 -1804.695176 -1659.707967
45363    gdb_45364               O=C1CC2CC(CO2)O1       2.99307    1.626750    1.422200   3.9967   67.16 -0.2567  0.0095  0.2662   950.7223  0.138618 -459.012161 -459.005292 -459.004348 -459.043683  27.137 -1716.618640 -1727.417443 -1736.900359 -1600.002995
45364    gdb_45365               O=C1CC2CCC(C1)O2       2.65053    1.643260    1.486820   1.9784   73.39 -0.2398 -0.0162  0.2236   978.9964  0.162285 -423.072490 -423.065250 -423.064306 -423.104440  28.898 -1890.808864 -1903.152593 -1913.821501 -1761.346854
45365    gdb_45366               O=C1CC2CCC(C2)C1       2.55994    1.608690    1.440140   2.9831   80.40 -0.2332 -0.0105  0.2227  1028.9152  0.186248 -387.146284 -387.138838 -387.137893 -387.178293  30.349 -2073.448496 -2087.440691 -2099.294964 -1930.908571
45366    gdb_45367               O=C1CC2CCC(C2)N1       2.80656    1.564450    1.371310   3.9088   77.64 -0.2340  0.0332  0.2672  1025.9069  0.175631 -403.216363 -403.209075 -403.208131 -403.248181  29.719 -1968.819528 -1982.021689 -1993.283594 -1832.537123
45367    gdb_45368               O=C1CC2CCC(C2)O1       2.83951    1.597890    1.397760   4.5594   73.79 -0.2555  0.0160  0.2716   999.6324  0.162866 -423.091514 -423.084404 -423.083460 -423.123239  28.612 -1902.746595 -1915.171901 -1925.840809 -1773.143396
45368    gdb_45369               O=C1CC2CCC(O2)O1       2.96631    1.633820    1.433560   4.0903   66.39 -0.2641  0.0087  0.2727   952.0655  0.138953 -459.021822 -459.014920 -459.013976 -459.053560  27.060 -1722.681005 -1733.459100 -1742.942016 -1606.200902
45369    gdb_45370               O=C1CC2COC(C1)O2       2.82179    1.663690    1.487590   2.2431   66.67 -0.2459 -0.0210  0.2249   937.8282  0.138001 -458.997182 -458.990180 -458.989236 -459.028893  27.399 -1707.219183 -1717.934527 -1727.417443 -1590.722137
45370    gdb_45371               O=C1CC2COC(C2)C1       2.72010    1.623220    1.438530   3.4434   73.72 -0.2378 -0.0150  0.2228   988.1772  0.161984 -423.068295 -423.061064 -423.060120 -423.100159  28.930 -1888.176464 -1900.525841 -1911.194749 -1758.660488
45371    gdb_45372               O=C1CC2COC(C2)O1       2.99914    1.631450    1.423910   4.8269   66.65 -0.2609  0.0089  0.2697   950.2923  0.138933 -459.018865 -459.012048 -459.011104 -459.050359  26.953 -1720.825461 -1731.656894 -1741.139810 -1604.192246
45372    gdb_45373               O=C1CN2CCC(C2)O1       2.95206    1.641930    1.421310   3.9627   70.26 -0.2252  0.0112  0.2364   965.4843  0.151318 -439.121198 -439.114294 -439.113350 -439.152646  27.716 -1772.769401 -1784.434793 -1794.510705 -1649.369756
45373    gdb_45374               O=C1NC2CCC(C2)N1       2.90550    1.601560    1.413170   4.2580   74.01 -0.2326  0.0609  0.2936   990.3544  0.164440 -419.276254 -419.269060 -419.268116 -419.307773  29.424 -1857.797498 -1870.169465 -1880.838373 -1727.704842
45374    gdb_45375               O=C1NC2CCC(C2)O1       2.98448    1.621930    1.428410   5.2926   70.62 -0.2494  0.0569  0.3063   967.8156  0.151786 -439.153463 -439.146471 -439.145527 -439.184939  28.183 -1793.015979 -1804.626150 -1814.702062 -1669.633904
45375    gdb_45376               O=C1NC2COC(C2)O1       3.13943    1.662270    1.463580   5.4742   63.58 -0.2591  0.0456  0.3048   917.0248  0.127839 -475.079105 -475.072425 -475.071481 -475.110305  26.508 -1610.022432 -1620.050653 -1628.940573 -1499.582103
45376    gdb_45377               O=C1OC2CCC(C2)O1       3.02903    1.655150    1.454810   5.8186   67.19 -0.2766  0.0457  0.3223   942.9745  0.139110 -459.028594 -459.021842 -459.020898 -459.059946  26.849 -1726.930496 -1737.802717 -1747.285633 -1610.208174
45377    gdb_45378               O=C1OC2COC(C2)O1       3.19545    1.690170    1.484770   5.4608   60.12 -0.2806  0.0344  0.3150   893.9471  0.115231 -494.953312 -494.946895 -494.945951 -494.984350  25.137 -1543.357130 -1552.661834 -1560.958758 -1439.552709
45378    gdb_45379                N=C1NC2CNC12C#N       2.21043    1.827610    1.274920   5.9180   72.50 -0.2513 -0.0109  0.2404   999.7495  0.114122 -412.952477 -412.944790 -412.943846 -412.984666  29.078 -1494.434646 -1502.942413 -1511.239337 -1391.144155
45379    gdb_45380                N=C1NC2COC12C#C       2.27394    1.803020    1.288090   3.9746   74.68 -0.2406 -0.0065  0.2341  1001.9915  0.111923 -416.728151 -416.720326 -416.719382 -416.760403  29.923 -1514.543172 -1522.964971 -1531.261895 -1411.652404
45380    gdb_45381                N=C1NC2COC12C#N       2.26582    1.825560    1.296980   6.7364   69.05 -0.2596 -0.0284  0.2312   976.9996  0.101611 -432.830828 -432.823354 -432.822410 -432.862890  27.903 -1430.369742 -1438.122616 -1445.826544 -1333.737122
45381    gdb_45382                N=C1OC2CCC12C#C       2.24196    1.771260    1.250430   2.6732   76.66 -0.2630  0.0136  0.2766  1032.7062  0.123840 -400.697299 -400.689430 -400.688486 -400.729709  30.227 -1643.787436 -1653.070804 -1661.960724 -1534.618440
45382    gdb_45383                N=C1OC2CCC12C#N       2.23577    1.792440    1.260150   4.7420   71.25 -0.2844 -0.0076  0.2768  1006.6955  0.113598 -416.802112 -416.794613 -416.793669 -416.834332  28.113 -1560.954365 -1569.580732 -1577.877656 -1458.043517
45383    gdb_45384                N=C1OC2CNC12C#C       2.27350    1.816780    1.254280   3.3925   73.46 -0.2429 -0.0019  0.2410  1008.5385  0.112287 -416.729941 -416.722204 -416.721260 -416.762160  29.619 -1515.666413 -1524.143432 -1532.440356 -1412.754937
45384    gdb_45385                N=C1OC2CNC12C#N       2.26677    1.838780    1.263360   4.3859   68.09 -0.2645 -0.0243  0.2402   983.1702  0.101886 -432.832658 -432.825262 -432.824318 -432.864700  27.630 -1431.518084 -1439.319903 -1447.023831 -1334.872913
45385    gdb_45386                N=C1OC2COC12C#C       2.32508    1.818490    1.274290   3.0074   70.13 -0.2662 -0.0195  0.2467   986.0197  0.099667 -436.609212 -436.601639 -436.600695 -436.641355  28.557 -1452.178818 -1459.870196 -1467.574124 -1355.957215
45386    gdb_45387                N=C1OC2COC12C#N       2.31904    1.839480    1.282460   4.8883   64.66 -0.2897 -0.0426  0.2471   961.2871  0.089261 -452.710307 -452.703078 -452.702134 -452.742268  26.575 -1367.012669 -1374.030729 -1381.141661 -1277.054234
45387    gdb_45388                O=C1CC2CCC12C#C       2.14514    1.734640    1.245720   2.9213   79.88 -0.2363 -0.0268  0.2096  1060.2372  0.134450 -384.650538 -384.642244 -384.641300 -384.683793  31.524 -1763.048659 -1772.954516 -1782.437432 -1648.032534
45388    gdb_45389                O=C1CC2CCC12C#N       2.13769    1.752280    1.255930   5.2558   74.20 -0.2629 -0.0462  0.2166  1034.5800  0.124334 -400.756582 -400.748682 -400.747738 -400.789626  29.315 -1680.988052 -1690.251967 -1699.141887 -1572.216897
45389    gdb_45390                O=C1CC2CNC12C#C       2.17376    1.806960    1.232380   3.4867   76.72 -0.2276 -0.0272  0.2004  1036.8931  0.123142 -400.686388 -400.678279 -400.677335 -400.719116  30.879 -1636.940685 -1646.073451 -1654.963371 -1527.971237
45390    gdb_45391                O=C1CC2CNC12C#N       2.16687    1.826280    1.239830   4.9986   71.07 -0.2487 -0.0470  0.2017  1012.2444  0.112894 -416.790520 -416.782783 -416.781838 -416.823038  28.782 -1553.680281 -1562.157300 -1570.453597 -1450.956430
45391    gdb_45392                O=C1CC2COC12C#C       2.22625    1.787570    1.264920   3.6526   73.31 -0.2397 -0.0434  0.1963  1013.4320  0.110521 -420.565116 -420.557153 -420.556209 -420.597836  29.788 -1573.112352 -1581.448182 -1589.745106 -1470.875448
45392    gdb_45393                O=C1CC2COC12C#N       2.21875    1.806460    1.271150   5.6943   67.54 -0.2635 -0.0645  0.1990   989.5184  0.100222 -436.667518 -436.659917 -436.658972 -436.700041  27.733 -1488.766358 -1496.440165 -1504.143466 -1392.783208
45393    gdb_45394                O=C1CC2NCC12C#N       2.19207    1.740750    1.279610   4.6995   71.00 -0.2555 -0.0492  0.2063  1007.2976  0.112955 -416.793336 -416.785595 -416.784650 -416.825990  28.674 -1555.447346 -1563.921855 -1572.218152 -1452.808837
45394    gdb_45395                O=C1CC2OCC12C#C       2.22607    1.743840    1.247960   1.7782   72.68 -0.2476 -0.0380  0.2096  1018.5877  0.110549 -420.569379 -420.561412 -420.560468 -420.602129  29.814 -1575.787423 -1584.120743 -1592.417667 -1473.569345
45395    gdb_45396                O=C1CC2OCC12C#N       2.21703    1.762660    1.256560   3.5074   67.25 -0.2749 -0.0581  0.2169   993.5931  0.100314 -436.673367 -436.665777 -436.664833 -436.705915  27.678 -1492.436658 -1500.117368 -1507.821296 -1396.469196
45396    gdb_45397                O=C1CN2CCC12C#C       2.18258    1.771580    1.289750   1.9076   76.15 -0.2404 -0.0374  0.2030  1025.2195  0.122671 -400.680572 -400.672452 -400.671508 -400.713589  30.581 -1633.291093 -1642.416956 -1651.306876 -1524.502995
45397    gdb_45398                O=C1CN2CCC12C#N       2.17129    1.791740    1.297450   4.8781   70.48 -0.2615 -0.0575  0.2040  1001.1218  0.112445 -416.784478 -416.776734 -416.775789 -416.817268  28.470 -1549.888872 -1558.361498 -1566.657795 -1447.335703
45398    gdb_45399                O=C1NC2CCC12C#C       2.19446    1.758850    1.259200   3.8004   76.47 -0.2409  0.0172  0.2581  1032.8077  0.124119 -400.721767 -400.713799 -400.712854 -400.754240  30.542 -1659.141326 -1668.362571 -1677.251863 -1550.011863
45399    gdb_45400                O=C1NC2CNC12C#C       2.22412    1.801980    1.261160   4.3911   73.27 -0.2300  0.0029  0.2330  1009.4495  0.112540 -416.755148 -416.747279 -416.746335 -416.787459  30.016 -1531.484033 -1539.878221 -1548.175145 -1428.630288
45400    gdb_45401                O=C1NC2COC12C#C       2.27550    1.803610    1.281520   4.3314   69.87 -0.2440 -0.0147  0.2293   986.9264  0.099978 -436.634196 -436.626514 -436.625569 -436.666419  28.883 -1467.856503 -1475.479482 -1483.182782 -1371.685101
45401    gdb_45402                O=C1OC2CCC12C#C       2.25549    1.771770    1.251770   4.0220   71.73 -0.2632 -0.0022  0.2610  1014.9034  0.111901 -420.601901 -420.594188 -420.593244 -420.634235  29.166 -1596.195271 -1604.687978 -1612.984902 -1493.716149
45402    gdb_45403                O=C1OC2CCC12C#N       2.24888    1.791010    1.260140   4.9719   66.40 -0.2948 -0.0237  0.2712   989.7345  0.101654 -436.705416 -436.698075 -436.697131 -436.737553  27.053 -1512.547694 -1520.384654 -1528.088581 -1416.322326
45403    gdb_45404                O=C1OC2CNC12C#C       2.28892    1.808530    1.258270   4.8792   68.49 -0.2474 -0.0151  0.2323   990.9189  0.100331 -436.634180 -436.626586 -436.625642 -436.666346  28.587 -1467.846462 -1475.524663 -1483.228591 -1371.639293
45404    gdb_45405                O=C1OC2CNC12C#N       2.28443    1.825860    1.265760   4.9054   63.18 -0.2695 -0.0381  0.2314   966.5328  0.089938 -452.735496 -452.728248 -452.727303 -452.767477  26.592 -1382.818993 -1389.825131 -1396.935435 -1292.873108
45405    gdb_45406                O=C1OC2COC12C#C       2.33739    1.813480    1.276480   4.0447   65.19 -0.2667 -0.0335  0.2333   969.0150  0.087745 -456.512529 -456.505108 -456.504164 -456.544612  27.500 -1403.780304 -1410.678510 -1417.789442 -1314.258615
45406    gdb_45407                O=C1OC2COC12C#N       2.33310    1.829830    1.283030   4.8339   59.77 -0.2927 -0.0573  0.2354   945.3563  0.077312 -472.612075 -472.604991 -472.604047 -472.643983  25.536 -1317.642143 -1323.862640 -1330.380576 -1234.388014
45407    gdb_45408                N=C1OC2CCC1C=C2       2.62352    1.764430    1.739550   3.3089   76.29 -0.2470 -0.0050  0.2420   914.8555  0.151858 -401.979699 -401.972997 -401.972053 -402.010519  27.865 -1820.653358 -1832.446134 -1842.522046 -1697.115661
45408    gdb_45409                N=C1OC2CNC1C=C2       2.67938    1.794810    1.763600   3.9614   73.37 -0.2327 -0.0152  0.2176   888.8187  0.140242 -418.013000 -418.006380 -418.005436 -418.043736  27.376 -1692.945863 -1703.900916 -1713.383832 -1575.732830
45409    gdb_45410                N=C1OC2COC1C=C2       2.72521    1.810660    1.787520   3.4403   69.90 -0.2565 -0.0240  0.2324   868.0198  0.127336 -437.891459 -437.884974 -437.884030 -437.922102  26.508 -1628.948731 -1639.099944 -1647.989864 -1518.414903
45410    gdb_45411                N=C1OC2OCC1C=C2       2.75104    1.809710    1.775330   2.4392   69.11 -0.2545 -0.0167  0.2378   866.8482  0.127620 -437.899957 -437.893526 -437.892581 -437.930583  26.358 -1634.281302 -1644.466401 -1653.355693 -1523.736807
45411    gdb_45412                O=C1CC2CCC1C=C2       2.53890    1.697500    1.659590   3.0009   78.29 -0.2253 -0.0121  0.2132   950.5625  0.162824 -385.936126 -385.929118 -385.928173 -385.967379  28.903 -1941.915079 -1954.405018 -1965.073299 -1812.271720
45412    gdb_45413                O=C1CC2COC1C=C2       2.64840    1.739280    1.710170   3.4517   71.92 -0.2272 -0.0277  0.1995   901.8069  0.138411 -421.850654 -421.843869 -421.842924 -421.881698  27.527 -1751.947397 -1762.799538 -1772.281826 -1635.287826
45413    gdb_45414                O=C1CC2OCC1C=C2       2.64675    1.733860    1.698530   2.1764   71.56 -0.2342 -0.0226  0.2115   902.3829  0.138347 -421.852020 -421.845217 -421.844273 -421.883114  27.564 -1752.804574 -1763.645420 -1773.128336 -1636.176379
45414    gdb_45415                O=C1NC2CCC1C=C2       2.64496    1.717550    1.693980   3.8906   74.71 -0.2273 -0.0006  0.2267   922.1125  0.151756 -402.001532 -401.994564 -401.993620 -402.032731  28.561 -1834.353762 -1845.979621 -1856.055533 -1711.053891
45415    gdb_45416                O=C1NC2COC1C=C2       2.74424    1.765010    1.743080   4.3323   68.10 -0.2315 -0.0208  0.2106   874.4804  0.127228 -437.912709 -437.905971 -437.905027 -437.943660  27.213 -1642.283297 -1652.275750 -1661.165670 -1531.942742
45416    gdb_45417                O=C1OC2CCC1C=C2       2.63625    1.766230    1.746890   4.5194   71.01 -0.2476 -0.0135  0.2341   895.7899  0.139606 -421.880963 -421.874390 -421.873445 -421.911727  26.965 -1770.966567 -1781.951740 -1791.434029 -1654.131294
45417    gdb_45418                O=C1OC2CNC1C=C2       2.69259    1.795310    1.770760   5.1897   68.02 -0.2402 -0.0248  0.2153   870.1852  0.127965 -437.913776 -437.907275 -437.906331 -437.944466  26.495 -1642.952849 -1653.094022 -1661.983942 -1532.448514
45418    gdb_45419                O=C1OC2COC1C=C2       2.73901    1.811420    1.794350   4.3447   64.56 -0.2510 -0.0345  0.2165   849.4958  0.115090 -457.791592 -457.785233 -457.784289 -457.822186  25.608 -1578.552228 -1587.893954 -1596.190878 -1474.725216
45419    gdb_45420                O=C1OC2OCC1C=C2       2.76581    1.811630    1.779720   3.9028   63.91 -0.2556 -0.0267  0.2289   848.4129  0.115380 -457.800154 -457.793855 -457.792910 -457.830713  25.457 -1583.924960 -1593.304337 -1601.600633 -1480.075985
45420    gdb_45421                 N=C1NC2COC1OC2       2.64159    1.756140    1.723940   4.8746   69.03 -0.2353  0.0263  0.2616   899.2528  0.139576 -455.149148 -455.142192 -455.141248 -455.180341  27.813 -1641.704106 -1652.447688 -1661.930604 -1524.521820
45421    gdb_45422                 N=C1OC2CCC1CC2       2.44519    1.691440    1.672470   3.3815   78.52 -0.2459  0.0394  0.2853   973.3169  0.175791 -403.193972 -403.186751 -403.185807 -403.225588  29.329 -1954.768974 -1968.013179 -1979.275083 -1818.359812
45422    gdb_45423                 N=C1OC2CCC1CO2       2.57368    1.731970    1.702290   2.6176   71.48 -0.2577  0.0292  0.2870   924.0721  0.151784 -439.118055 -439.111143 -439.110198 -439.149394  27.719 -1770.797140 -1782.457512 -1792.532797 -1647.329097
45423    gdb_45424                 N=C1OC2CCC1NC2       2.49506    1.720630    1.699510   4.0253   75.22 -0.2245  0.0346  0.2591   945.8857  0.164102 -419.228197 -419.221047 -419.220103 -419.259695  28.910 -1827.641298 -1840.040876 -1850.709784 -1697.535464
45424    gdb_45425                 N=C1OC2CCC1OC2       2.53716    1.740750    1.714800   3.5080   72.04 -0.2531  0.0245  0.2776   924.5773  0.151440 -439.109341 -439.102372 -439.101428 -439.140680  27.918 -1765.329027 -1776.953631 -1787.029543 -1641.860983
45425    gdb_45426                 N=C1OC2CNC1CO2       2.62634    1.760820    1.728600   2.9100   68.27 -0.2347  0.0242  0.2589   897.6871  0.140127 -455.151177 -455.144356 -455.143412 -455.182383  27.234 -1642.977322 -1653.805617 -1663.288533 -1525.803194
45426    gdb_45427                 N=C1OC2COC1CO2       2.66878    1.783830    1.742540   2.1316   65.06 -0.2647  0.0137  0.2784   876.8753  0.127331 -475.030882 -475.024206 -475.023261 -475.061974  26.339 -1579.762065 -1589.792796 -1598.682089 -1469.253965
45427    gdb_45428                 N=C1OC2COC1OC2       2.63542    1.797820    1.767510   3.8513   65.22 -0.2657  0.0168  0.2825   874.7580  0.127375 -475.030701 -475.024036 -475.023091 -475.061786  26.294 -1579.648486 -1589.686120 -1598.575412 -1469.135993
45428    gdb_45429                 O=C1CC2CCC1CC2       2.38348    1.622320    1.589510   3.0537   80.19 -0.2283 -0.0066  0.2216  1011.2568  0.186620 -387.146126 -387.138599 -387.137655 -387.178279  30.374 -2073.349349 -2087.290717 -2099.145617 -1930.899786
45429    gdb_45430                 O=C1CC2CCC1CO2       2.49734    1.654390    1.618470   2.3194   73.52 -0.2372 -0.0155  0.2217   962.2901  0.162237 -423.065178 -423.057847 -423.056903 -423.097216  29.026 -1886.220518 -1898.507144 -1909.176052 -1756.813729
45430    gdb_45431                 O=C1CC2CCC1OC2       2.47496    1.671400    1.638990   3.3582   73.61 -0.2264 -0.0176  0.2088   959.5499  0.162178 -423.062947 -423.055639 -423.054694 -423.094815  29.058 -1884.820545 -1897.121604 -1907.789885 -1755.307080
45431    gdb_45432                 O=C1CC2CNC1CO2       2.55651    1.682100    1.651750   2.8415   70.27 -0.2245 -0.0152  0.2093   933.7460  0.150610 -439.100085 -439.092859 -439.091915 -439.131787  28.636 -1759.520803 -1770.984138 -1781.060050 -1636.280546
45432    gdb_45433                 O=C1CC2COC1CO2       2.59223    1.706170    1.667190   2.2854   67.00 -0.2367 -0.0257  0.2110   912.1817  0.137987 -458.979545 -458.972513 -458.971569 -459.011094  27.601 -1696.151807 -1706.848325 -1716.331241 -1579.553105
45433    gdb_45434                 O=C1CC2COC1OC2       2.57122    1.725630    1.683760   3.9551   66.98 -0.2322 -0.0245  0.2077   910.2070  0.138387 -458.986260 -458.979263 -458.978319 -459.017845  27.362 -1700.365530 -1711.084011 -1720.566927 -1583.789418
45434    gdb_45435                 O=C1CC2OCC1CO2       2.62182    1.680430    1.661420   1.1687   66.57 -0.2486 -0.0249  0.2237   913.2450  0.138193 -458.989236 -458.982192 -458.981247 -459.021059  27.414 -1702.232997 -1712.921985 -1722.404273 -1585.806232
45435    gdb_45436                 O=C1CN2CCC1CC2       2.46761    1.671130    1.626340   2.6326   76.61 -0.2054 -0.0120  0.1934   974.6678  0.175140 -403.176349 -403.169070 -403.168126 -403.208109  29.443 -1943.710383 -1956.918192 -1968.180096 -1807.391582
45436    gdb_45437                 O=C1NC2CCC1CC2       2.46605    1.645040    1.631020   3.9660   77.11 -0.2304  0.0437  0.2741   980.8808  0.175810 -403.216645 -403.209191 -403.208247 -403.248667  29.929 -1968.996485 -1982.094481 -1993.356385 -1832.842092
45437    gdb_45438                 O=C1NC2CCC1OC2       2.55843    1.692770    1.672820   4.3592   70.59 -0.2297  0.0290  0.2587   931.9622  0.151378 -439.131697 -439.124458 -439.123513 -439.163478  28.586 -1779.357618 -1790.812795 -1800.888079 -1656.166933
45438    gdb_45439                 O=C1NC2COC1OC2       2.65782    1.749360    1.724300   4.9505   63.76 -0.2377  0.0213  0.2590   881.7403  0.127231 -475.052869 -475.045865 -475.044921 -475.084535  27.059 -1593.559105 -1603.384014 -1612.273934 -1483.411196
45439    gdb_45440                 O=C1OC2CCC1CC2       2.45593    1.692440    1.679870   4.5625   73.27 -0.2526  0.0227  0.2753   954.0780  0.163616 -423.095421 -423.088339 -423.087395 -423.126935  28.404 -1905.198273 -1917.641149 -1928.310057 -1775.462669
45440    gdb_45441                 O=C1OC2CCC1CO2       2.58605    1.733240    1.708410   4.0064   66.33 -0.2630  0.0116  0.2745   905.0997  0.139517 -459.018805 -459.012018 -459.011074 -459.050067  26.823 -1720.787810 -1731.638068 -1741.120984 -1604.009013
45441    gdb_45442                 O=C1OC2CCC1NC2       2.50585    1.720940    1.707620   5.1981   70.01 -0.2309  0.0178  0.2487   926.9013  0.151884 -439.129362 -439.122341 -439.121396 -439.160763  28.019 -1777.892384 -1789.484358 -1799.559643 -1654.463247
45442    gdb_45443                 O=C1OC2CCC1OC2       2.54753    1.741150    1.722460   4.3454   66.81 -0.2490  0.0070  0.2561   905.7259  0.139192 -459.009826 -459.002976 -459.002032 -459.041095  27.039 -1715.153407 -1725.964132 -1735.447048 -1598.379002
45443    gdb_45444                 O=C1OC2CNC1CO2       2.63909    1.761500    1.734690   4.4043   63.15 -0.2414  0.0065  0.2480   879.0410  0.127844 -475.051492 -475.044789 -475.043844 -475.082623  26.377 -1592.695026 -1602.708814 -1611.598107 -1482.211399
45444    gdb_45445                 O=C1OC2COC1CO2       2.68117    1.784180    1.748350   3.3372   59.92 -0.2614 -0.0048  0.2566   858.4660  0.115062 -494.930385 -494.923833 -494.922889 -494.961401  25.464 -1528.970232 -1538.190221 -1546.487145 -1425.152005
45445    gdb_45446                 O=C1OC2COC1OC2       2.64560    1.798320    1.774940   4.3170   60.03 -0.2585 -0.0015  0.2571   856.2978  0.115194 -494.930667 -494.924130 -494.923185 -494.961666  25.398 -1529.147189 -1538.376592 -1546.672888 -1425.318295
45446    gdb_45447                N=C1N2CCC2CC1=O       2.92894    1.629450    1.137770   4.3562   75.16 -0.2310 -0.0625  0.1685  1051.1230  0.138081 -418.020458 -418.012985 -418.012041 -418.052919  28.497 -1697.625826 -1708.045613 -1717.528529 -1581.495245
45447    gdb_45448                N=C1NC2CCC2C1=O       2.80470    1.622550    1.176450   5.8871   75.34 -0.2347 -0.0492  0.1855  1046.6808  0.137890 -418.024533 -418.016830 -418.015886 -418.057466  29.308 -1700.182925 -1710.458385 -1719.941301 -1584.348528
45448    gdb_45449                N=C1NC2CNC2C1=O       2.87979    1.655660    1.205710   5.1319   71.51 -0.2297 -0.0572  0.1725  1011.3885  0.126953 -434.066625 -434.059170 -434.058226 -434.098778  28.521 -1577.991862 -1587.533764 -1596.423684 -1468.045383
45449    gdb_45450                N=C1NC2COC2C1=O       2.85829    1.694900    1.222160   4.5259   67.98 -0.2414 -0.0719  0.1695   985.8596  0.114480 -453.944778 -453.937485 -453.936541 -453.976958  27.370 -1513.802712 -1522.557717 -1530.854641 -1410.610739
45450    gdb_45451                N=C1OC2CCC2C1=O       2.76971    1.699510    1.196990   4.7434   70.79 -0.2534 -0.0687  0.1847  1016.3020  0.125464 -437.902524 -437.895141 -437.894197 -437.935456  27.809 -1635.892118 -1645.479828 -1654.369748 -1526.794658
45451    gdb_45452                N=C1OC2CNC2C1=O       2.83983    1.709440    1.225440   5.4165   67.61 -0.2390 -0.0680  0.1710   986.6776  0.114225 -453.936633 -453.929463 -453.928519 -453.968581  27.186 -1508.691651 -1517.523840 -1525.820764 -1405.354096
45452    gdb_45453                N=C1OC2COC2C1=O       2.82986    1.744210    1.236020   4.9316   64.09 -0.2552 -0.0830  0.1722   963.7966  0.101644 -473.814333 -473.807278 -473.806334 -473.846406  26.119 -1444.218239 -1452.234039 -1459.937967 -1347.696687
45453    gdb_45454                O=C1CC2CCC2C1=O       2.61331    1.662840    1.190200   4.6790   71.87 -0.2286 -0.0885  0.1402  1041.4736  0.136489 -421.852186 -421.844597 -421.843653 -421.884886  28.890 -1752.908741 -1763.256364 -1772.739280 -1637.288325
45454    gdb_45455                O=C1CC2CCN2C1=O       2.94066    1.618550    1.123000   5.9012   70.50 -0.2329 -0.0654  0.1675  1043.2966  0.125740 -437.914655 -437.907272 -437.906328 -437.946976  27.748 -1643.504429 -1653.092139 -1661.982059 -1534.023562
45455    gdb_45456                O=C1CC2COC2C1=O       2.66877    1.687480    1.233470   5.1906   65.31 -0.2333 -0.0970  0.1362   991.2650  0.112759 -457.766492 -457.759109 -457.758164 -457.799115  27.170 -1562.801752 -1571.500909 -1579.797206 -1460.247956
45456    gdb_45457                O=C1CC2OCC2C1=O       2.68385    1.689720    1.213760   3.9153   64.96 -0.2371 -0.0963  0.1408   993.4035  0.112608 -457.773633 -457.766284 -457.765339 -457.806210  27.186 -1567.282794 -1576.003286 -1584.299583 -1464.700132
45457    gdb_45458                O=C1CN2CCC2C1=O       2.72529    1.692270    1.196810   3.6324   68.51 -0.2160 -0.0969  0.1191  1013.3514  0.124741 -437.884230 -437.876778 -437.875834 -437.916704  28.013 -1624.412468 -1633.956880 -1642.846800 -1515.027609
45458    gdb_45459                O=C1NC2CCC2C1=O       2.80846    1.625650    1.174690   5.9907   69.89 -0.2317 -0.0609  0.1708  1028.6227  0.126130 -437.927848 -437.920434 -437.919489 -437.960341  28.086 -1651.783156 -1661.351413 -1670.240705 -1542.410219
45459    gdb_45460                O=C1NC2CNC2C1=O       2.84681    1.660980    1.202900   6.5335   66.40 -0.2263 -0.0631  0.1633   996.4002  0.114788 -453.962422 -453.955185 -453.954241 -453.994389  27.465 -1524.874480 -1533.664626 -1541.961550 -1421.548848
45460    gdb_45461                O=C1NC2COC2C1=O       2.84730    1.691290    1.211660   6.1174   63.00 -0.2385 -0.0780  0.1605   973.8311  0.102256 -473.840026 -473.832922 -473.831977 -473.872067  26.372 -1460.340827 -1468.325879 -1476.029180 -1363.799195
45461    gdb_45462                O=C1OC2CCC2C1=O       2.79693    1.683330    1.196350   5.4643   65.53 -0.2515 -0.0819  0.1696  1000.7445  0.113322 -457.801156 -457.793864 -457.792919 -457.834421  26.934 -1584.553724 -1593.309984 -1601.606281 -1482.402789
45462    gdb_45463                O=C1OC2CNC2C1=O       2.84490    1.718080    1.234870   6.0968   62.24 -0.2427 -0.0822  0.1605   965.4384  0.102122 -473.835246 -473.828223 -473.827278 -473.867074  26.281 -1457.341334 -1465.377215 -1473.080515 -1360.666043
45463    gdb_45464                O=C1OC2COC2C1=O       2.84298    1.747620    1.241160   5.0594   58.81 -0.2574 -0.0982  0.1592   944.4499  0.089567 -493.712169 -493.705275 -493.704331 -493.744079  25.197 -1392.380348 -1399.608624 -1406.719556 -1302.494076
45464    gdb_45465                N=C1OC2CCC2C=C1       3.38788    1.473340    1.193240   4.1620   80.54 -0.2460 -0.0347  0.2112  1058.2886  0.150594 -401.958499 -401.951300 -401.950356 -401.990280  28.679 -1807.350167 -1818.831071 -1828.906983 -1684.415506
45465    gdb_45466                N=C1OC2COC2C=C1       3.47693    1.491330    1.197880   2.4287   72.79 -0.2566 -0.0487  0.2079  1014.9084  0.126609 -437.875014 -437.867983 -437.867039 -437.906857  27.076 -1618.629345 -1628.437938 -1637.327858 -1508.848528
45466    gdb_45467                O=C1CC2CCC2C=C1       3.31078    1.368910    1.061610   3.7242   82.31 -0.2333 -0.0467  0.1865  1138.8154  0.161805 -385.917376 -385.909945 -385.909001 -385.949350  29.602 -1930.149286 -1942.373788 -1953.042696 -1800.958360
45467    gdb_45468                O=C1CC2CCN2C=C1       3.66562    1.347080    1.040570   5.2003   82.25 -0.2077 -0.0302  0.1776  1129.3595  0.150120 -401.969102 -401.961654 -401.960710 -402.001233  28.895 -1814.003645 -1825.328300 -1835.404212 -1691.288612
45468    gdb_45469                O=C1CC2COC2C=C1       3.50997    1.368630    1.064330   2.1299   74.50 -0.2429 -0.0584  0.1845  1096.1999  0.137712 -421.835448 -421.828107 -421.827163 -421.867823  27.971 -1742.405495 -1752.908741 -1762.391657 -1626.581139
45469    gdb_45470                O=C1CC2OCC2C=C1       3.08551    1.504280    1.213210   4.2938   75.10 -0.2385 -0.0532  0.1853  1033.9709  0.137792 -421.841317 -421.834094 -421.833150 -421.873322  27.872 -1746.088346 -1756.665637 -1766.148553 -1630.031811
45470    gdb_45471                O=C1CN2CCC2C=C1       3.24565    1.467160    1.192030   3.4173   78.83 -0.2082 -0.0524  0.1557  1056.6661  0.149775 -401.954617 -401.947242 -401.946298 -401.986643  28.828 -1804.914177 -1816.284640 -1826.360552 -1682.133256
45471    gdb_45472                O=C1NC2CCC2C=C1       3.42206    1.413970    1.143010   4.2469   78.34 -0.2383 -0.0307  0.2076  1080.2223  0.150872 -401.988042 -401.980720 -401.979776 -402.019919  29.067 -1825.888665 -1837.292386 -1847.368298 -1703.014245
45472    gdb_45473                O=C1NC2COC2C=C1       3.52559    1.429190    1.145640   2.7978   70.66 -0.2508 -0.0441  0.2067  1036.7720  0.126908 -437.905671 -437.898507 -437.897563 -437.937653  27.468 -1637.866888 -1647.592023 -1656.481943 -1528.173295
45473    gdb_45474                O=C1OC2CCC2C=C1       3.43943    1.462000    1.180010   4.9312   74.49 -0.2620 -0.0458  0.2162  1043.7567  0.138288 -421.862476 -421.855391 -421.854446 -421.894175  27.801 -1759.365809 -1770.029697 -1779.511985 -1643.117256
45474    gdb_45475                O=C1OC2COC2C=C1       3.52739    1.480930    1.184390   3.0543   66.90 -0.2688 -0.0600  0.2088  1000.3141  0.114272 -457.778445 -457.771518 -457.770574 -457.810239  26.206 -1570.302367 -1579.287668 -1587.584592 -1467.228366
45475    gdb_45476               N=C1OC2CCC3C2C13       2.99201    1.743930    1.537180   3.4191   75.67 -0.2504  0.0265  0.2769   931.5258  0.151802 -401.973579 -401.967055 -401.966110 -402.004403  27.109 -1816.813003 -1828.717476 -1838.792760 -1693.277816
45476    gdb_45477               N=C1OC2CCC3C2N13       2.92835    1.852350    1.658490   4.3509   71.68 -0.2506  0.0261  0.2767   883.6311  0.139791 -418.012304 -418.005915 -418.004971 -418.043053  26.208 -1692.509117 -1703.609124 -1713.092040 -1575.304241
45477    gdb_45478               N=C1OC2CCN3C2C13       3.06816    1.795120    1.573650   3.1619   72.43 -0.2480  0.0095  0.2574   898.8062  0.139884 -418.007299 -418.000917 -417.999973 -418.037983  26.261 -1689.368435 -1700.472834 -1709.955750 -1572.122771
45478    gdb_45479               N=C1OC2COC3C2C13       3.14510    1.776950    1.565230   3.7350   68.85 -0.2497  0.0220  0.2717   885.9793  0.127436 -437.887693 -437.881423 -437.880478 -437.918342  25.597 -1626.585532 -1636.871659 -1645.760952 -1516.055469
45479    gdb_45480               N=C1OC2OCC3C2C13       3.13763    1.779590    1.553530   2.9107   68.17 -0.2624  0.0165  0.2789   886.6260  0.127852 -437.898460 -437.892178 -437.891234 -437.929196  25.476 -1633.341921 -1643.620519 -1652.510439 -1522.866452
45480    gdb_45481               N=C1OC2OCC3C2N13       3.07363    1.890340    1.677740   3.2408   64.37 -0.2582  0.0151  0.2733   839.4545  0.115820 -453.935356 -453.929227 -453.928283 -453.965976  24.568 -1507.890322 -1517.375748 -1525.672672 -1403.719435
45481    gdb_45482               O=C1CC2CCC3C1N23       2.92695    1.697390    1.510510   2.5936   73.97 -0.2376 -0.0231  0.2146   941.0756  0.150857 -401.965720 -401.958995 -401.958050 -401.996919  27.408 -1811.881409 -1823.659753 -1833.735038 -1688.581538
45482    gdb_45483               O=C1CC2CCC3C2C13       2.84025    1.675460    1.483950   3.3253   77.46 -0.2317 -0.0101  0.2217   967.7668  0.162693 -385.926138 -385.919320 -385.918376 -385.957369  28.213 -1935.647519 -1948.256685 -1958.925593 -1805.990355
45483    gdb_45484               O=C1CC2CCC3C2N13       2.70024    1.844500    1.661820   4.0903   73.47 -0.2436 -0.0055  0.2381   904.7947  0.151139 -401.973419 -401.966787 -401.965842 -402.004448  27.156 -1816.712601 -1828.549303 -1838.624588 -1693.306054
45484    gdb_45485               O=C1CC2CCN3C2C13       2.91291    1.726970    1.521680   3.2420   74.29 -0.2331 -0.0248  0.2083   933.5449  0.150844 -401.960389 -401.953710 -401.952766 -401.991496  27.326 -1808.536159 -1820.343368 -1830.419280 -1685.178557
45485    gdb_45486               O=C1CC2COC3C2C13       2.99427    1.709020    1.509050   3.9121   70.72 -0.2348 -0.0129  0.2219   921.1257  0.138489 -421.843269 -421.836707 -421.835763 -421.874323  26.664 -1747.313243 -1758.305318 -1767.788234 -1630.659948
45486    gdb_45487               O=C1CC2OCC3C2C13       2.95240    1.713370    1.508120   2.9041   70.52 -0.2362 -0.0182  0.2181   920.4866  0.138477 -421.846604 -421.839965 -421.839020 -421.877798  26.725 -1749.405986 -1760.349743 -1769.832031 -1632.840541
45487    gdb_45488               O=C1CC2OCC3C2N13       2.82121    1.881220    1.689520   3.3327   66.83 -0.2482 -0.0137  0.2346   859.5781  0.126707 -437.891573 -437.885088 -437.884144 -437.922640  25.749 -1629.020267 -1639.171480 -1648.061400 -1518.752503
45488    gdb_45489               O=C1CN2CCC3C2C13       2.95794    1.710830    1.508290   2.7650   74.19 -0.2197 -0.0167  0.2029   937.1419  0.151043 -401.956516 -401.949862 -401.948917 -401.987588  27.308 -1806.105816 -1817.928714 -1828.003998 -1682.726252
45489    gdb_45490               O=C1NC2CCC3C2C13       2.95329    1.715640    1.528220   4.0502   73.99 -0.2354  0.0271  0.2625   933.0750  0.152170 -401.995985 -401.989426 -401.988481 -402.026770  27.369 -1830.872969 -1842.755480 -1852.830764 -1707.313310
45490    gdb_45491               O=C1NC2CCC3C2N13       2.90066    1.829850    1.650760   4.9905   70.03 -0.2457  0.0250  0.2708   883.8550  0.140319 -418.037421 -418.031016 -418.030072 -418.068111  26.369 -1708.270261 -1719.360227 -1728.843143 -1591.028362
45491    gdb_45492               O=C1NC2CCN3C2C13       3.02580    1.766120    1.564600   4.0198   70.68 -0.2411  0.0091  0.2501   900.4753  0.140248 -418.029376 -418.022954 -418.022010 -418.060043  26.517 -1703.221951 -1714.301250 -1723.784166 -1585.965619
45492    gdb_45493               O=C1NC2COC3C2C13       3.09805    1.754750    1.562450   4.3906   67.24 -0.2411  0.0222  0.2634   885.6735  0.127866 -437.910821 -437.904532 -437.903587 -437.941412  25.818 -1641.098560 -1651.372765 -1660.262057 -1530.532102
45493    gdb_45494               O=C1OC2CCC3C2C13       3.02067    1.743330    1.537240   4.6710   70.27 -0.2592  0.0100  0.2692   912.7143  0.139650 -421.875575 -421.869202 -421.868258 -421.906308  26.145 -1767.585549 -1778.696223 -1788.179139 -1650.730823
45494    gdb_45495               O=C1OC2CCC3C2N13       2.96176    1.853670    1.659410   5.2455   66.41 -0.2686  0.0099  0.2784   865.2492  0.127677 -437.916077 -437.909836 -437.908892 -437.946738  25.228 -1644.396747 -1654.701072 -1663.590992 -1533.874214
45495    gdb_45496               O=C1OC2CCN3C2C13       3.09900    1.793470    1.572540   3.9065   67.01 -0.2548 -0.0082  0.2466   880.6068  0.127702 -437.907838 -437.901603 -437.900658 -437.938442  25.316 -1639.226700 -1649.534791 -1658.424083 -1528.668400
45496    gdb_45497               O=C1OC2COC3C2C13       3.17051    1.779910    1.569260   4.8489   63.53 -0.2569  0.0048  0.2616   866.2083  0.115293 -457.789668 -457.783558 -457.782614 -457.820216  24.624 -1577.344900 -1586.842877 -1595.139801 -1473.489023
45497    gdb_45498               O=C1OC2OCC3C2C13       3.17542    1.776860    1.550950   4.5516   62.88 -0.2671 -0.0009  0.2662   868.4144  0.115707 -457.799285 -457.793170 -457.792226 -457.829896  24.506 -1583.379655 -1592.874493 -1601.171417 -1479.563311
45498    gdb_45499               O=C1OC2OCC3C2N13       3.11811    1.887590    1.673770   4.5786   59.20 -0.2785 -0.0021  0.2763   822.0814  0.103644 -473.837999 -473.832009 -473.831065 -473.868536  23.625 -1459.068867 -1467.752964 -1475.456892 -1361.583461
45499    gdb_45500                N=C1CC2=CCCC2O1       4.03361    1.294150    1.053040   3.1397   79.97 -0.2492  0.0013  0.2505  1137.4135  0.150443 -401.982715 -401.975498 -401.974554 -402.014514  28.641 -1822.545925 -1834.015534 -1844.091446 -1699.622559
45500    gdb_45501                N=C1CC2=CCOC2O1       4.01256    1.363850    1.124180   3.1787   72.94 -0.2564 -0.0125  0.2440  1059.6945  0.126401 -437.902064 -437.895066 -437.894121 -437.933799  27.022 -1635.603464 -1645.432764 -1654.322057 -1525.754876
45501    gdb_45502                N=C1NC2=CCOC2O1       4.43092    1.367680    1.107920   2.9958   70.78 -0.2283  0.0040  0.2323  1042.3322  0.115362 -453.957881 -453.951065 -453.950121 -453.989265  26.552 -1522.024962 -1531.079289 -1539.376213 -1418.333492
45502    gdb_45503                N=C1NC2=NCCC2O1       4.40683    1.345050    1.084070   2.3209   73.07 -0.2440  0.0031  0.2471  1072.6969  0.128147 -434.102679 -434.095873 -434.094929 -434.133910  27.031 -1600.616072 -1610.565227 -1619.455147 -1490.091029
45503    gdb_45504                O=C1CC2=CCCC2N1       4.12027    1.248520    1.017550   3.6375   78.95 -0.2360  0.0070  0.2430  1154.9096  0.150806 -402.009155 -402.001896 -402.000952 -402.040891  28.945 -1839.137263 -1850.580517 -1860.656429 -1716.174364
45504    gdb_45505                O=C1CC2=CCCC2O1       4.06583    1.292240    1.053280   4.2864   74.82 -0.2516 -0.0063  0.2453  1115.9739  0.138304 -421.885561 -421.878517 -421.877573 -421.917201  27.684 -1773.851854 -1784.541470 -1794.024386 -1657.566279
45505    gdb_45506                O=C1CC2=CCOC2O1       4.05358    1.361510    1.123320   4.7204   68.00 -0.2585 -0.0193  0.2392  1039.3234  0.114258 -457.804274 -457.797454 -457.796510 -457.835834  26.064 -1586.510297 -1595.562742 -1603.859666 -1483.289459
45506    gdb_45507                O=C1CC2CCC=C2C1       4.02368    1.204680    0.977830   2.6635   81.87 -0.2319 -0.0198  0.2122  1201.7146  0.160970 -385.939592 -385.932041 -385.931097 -385.971913  29.884 -1944.090025 -1956.239227 -1966.908135 -1815.116846
45507    gdb_45508                O=C1CC2CCC=C2N1       4.27695    1.230600    0.996120   2.7390   80.43 -0.2141  0.0103  0.2245  1166.1636  0.151009 -402.014867 -402.007681 -402.006736 -402.046455  28.909 -1842.721594 -1854.210656 -1864.285941 -1719.665824
45508    gdb_45509                O=C1CC2CCN=C2N1       4.29655    1.267550    1.021530   2.5077   75.12 -0.2499 -0.0034  0.2465  1126.9121  0.139769 -418.077210 -418.070229 -418.069285 -418.108670  27.722 -1733.238216 -1743.966738 -1753.449654 -1616.479499
45509    gdb_45510                O=C1CC2CCN=C2O1       4.34022    1.301230    1.044990   4.6332   70.08 -0.2750 -0.0155  0.2595  1094.9001  0.127022 -437.946716 -437.939901 -437.938957 -437.978108  26.628 -1663.622995 -1673.567131 -1682.457051 -1553.559172
45510    gdb_45511                O=C1CC2OCC=C2C1       4.11710    1.253620    1.022460   2.5245   75.09 -0.2341 -0.0278  0.2063  1129.9097  0.136789 -421.856305 -421.848981 -421.848037 -421.888449  28.356 -1755.493451 -1766.007364 -1775.490280 -1639.524140
45511    gdb_45512                O=C1CC2OCC=C2N1       4.42750    1.274950    1.031740   2.7388   73.22 -0.2252  0.0008  0.2260  1100.0288  0.126705 -437.928175 -437.921194 -437.920250 -437.959646  27.447 -1651.988351 -1661.828320 -1670.718240 -1541.974101
45512    gdb_45513                O=C1CN2CCN=C2N1       4.55898    1.301700    1.040610   2.4086   72.12 -0.2247 -0.0045  0.2202  1092.9547  0.128163 -434.126712 -434.119728 -434.118784 -434.158206  26.945 -1615.696996 -1625.534454 -1634.424374 -1505.336988
45513    gdb_45514                O=C1NC2=CCCC2O1       4.38958    1.309170    1.061620   4.1449   72.21 -0.2278  0.0112  0.2389  1086.9560  0.127587 -437.948890 -437.942089 -437.941145 -437.980131  26.976 -1664.987200 -1674.940120 -1683.830040 -1554.828623
45514    gdb_45515                O=C1NC2=CCOC2O1       4.46359    1.367730    1.110390   4.7803   65.13 -0.2433 -0.0051  0.2381  1020.1261  0.103389 -473.863703 -473.857087 -473.856142 -473.894950  25.393 -1475.198358 -1483.489634 -1491.192935 -1378.158484
45515    gdb_45516                O=C1NC2=NCCC2O1       4.42812    1.345600    1.087250   2.9394   67.32 -0.2645 -0.0071  0.2574  1049.9258  0.116193 -454.008481 -454.001880 -454.000936 -454.039579  25.853 -1553.776917 -1562.966159 -1571.263083 -1449.905980
45516    gdb_45517                O=C1NC2CCC=C2N1       4.40388    1.273340    1.032280   3.0452   76.22 -0.2140  0.0227  0.2367  1121.1602  0.140122 -418.073026 -418.066035 -418.065091 -418.104314  28.216 -1730.612719 -1741.334965 -1750.817881 -1613.746070
45517    gdb_45518                O=C1NC2CCN=C2N1       4.44170    1.309810    1.057780   3.0748   71.26 -0.2492  0.0063  0.2555  1083.0376  0.128773 -434.134795 -434.127999 -434.127055 -434.165957  27.081 -1620.769151 -1630.724581 -1639.614501 -1510.200810
45518    gdb_45519                O=C1NC2CCN=C2O1       4.50952    1.338870    1.077990   5.2867   66.69 -0.2758 -0.0048  0.2710  1054.7880  0.116109 -454.004475 -453.997868 -453.996924 -454.035546  25.911 -1551.263116 -1560.448593 -1568.745517 -1447.375236
45519    gdb_45520                O=C1OC2CCN=C2O1       4.50647    1.372850    1.106070   4.6104   62.89 -0.2909 -0.0201  0.2708  1023.5418  0.103450 -473.876107 -473.869685 -473.868741 -473.907124  24.718 -1482.981980 -1491.394993 -1499.098921 -1385.797778
45520    gdb_45521                N=C1OC2CCC=CC12       3.23857    1.458390    1.122340   2.9293   78.20 -0.2491  0.0096  0.2587  1089.8260  0.150396 -401.966241 -401.958946 -401.958002 -401.998150  28.821 -1812.208341 -1823.629005 -1833.704917 -1689.354002
45521    gdb_45522                N=C1OC2COC=NC12       3.08709    1.660300    1.319570   3.7165   66.96 -0.2635  0.0017  0.2652   950.1680  0.115107 -453.945964 -453.939066 -453.938122 -453.977696  26.078 -1514.546937 -1523.549809 -1531.846733 -1411.073841
45522    gdb_45523                O=C1CC2CCC=CC12       2.94684    1.468340    1.129920   2.9105   81.13 -0.2254 -0.0161  0.2093  1107.0537  0.160962 -385.917653 -385.910096 -385.909152 -385.949856  30.028 -1930.323106 -1942.468542 -1953.137450 -1801.275880
45523    gdb_45524                O=C1CC2CCC=CN12       3.28397    1.465260    1.087880   3.7201   80.84 -0.2150 -0.0027  0.2123  1099.6398  0.150459 -401.992619 -401.985319 -401.984375 -402.024382  28.852 -1828.760774 -1840.178300 -1850.254212 -1705.814818
45524    gdb_45525                O=C1CC2COC=NC12       3.04432    1.561730    1.222390   3.7172   69.40 -0.2385 -0.0284  0.2101  1002.4628  0.126004 -437.897950 -437.890863 -437.889919 -437.929751  27.263 -1633.021891 -1642.795344 -1651.685264 -1523.214719
45525    gdb_45526                O=C1CC2OCC=CC12       3.01713    1.546290    1.186880   2.9180   74.65 -0.2311 -0.0196  0.2115  1040.9851  0.136630 -421.834802 -421.827464 -421.826520 -421.866845  28.592 -1742.000125 -1752.505253 -1761.988169 -1625.967435
45526    gdb_45527                O=C1CN2CCC=CC12       3.24296    1.452740    1.099680   2.3494   78.03 -0.2227 -0.0240  0.1987  1094.9140  0.148938 -401.947831 -401.940308 -401.939363 -401.980323  29.215 -1800.655901 -1811.933493 -1822.008777 -1678.167399
45527    gdb_45528                O=C1NC2CCC=CC12       2.89185    1.553370    1.246950   3.7458   77.44 -0.2297  0.0139  0.2436  1038.5621  0.150526 -401.991263 -401.983856 -401.982912 -402.023200  29.208 -1827.909872 -1839.260254 -1849.336166 -1705.073102
45528    gdb_45529                O=C1NC2COC=NC12       3.12316    1.611320    1.286960   5.0222   66.37 -0.2416  0.0057  0.2473   959.7135  0.115153 -453.969113 -453.962049 -453.961105 -454.000987  26.583 -1529.073143 -1537.971848 -1546.268772 -1425.689153
45529    gdb_45530                O=C1OC2CCC=CC12       2.84790    1.618430    1.298310   4.1026   72.76 -0.2484 -0.0005  0.2478  1001.6420  0.138515 -421.874338 -421.867234 -421.866290 -421.906081  27.705 -1766.809320 -1777.461286 -1786.944202 -1650.588378
45530    gdb_45531                O=C1OC2CNC=NC12       2.96359    1.690710    1.330530   5.7931   65.90 -0.2358  0.0046  0.2405   944.9943  0.115868 -453.976924 -453.969996 -453.969052 -454.008645  26.191 -1533.974616 -1542.958662 -1551.255586 -1430.494617
45531    gdb_45532                O=C1OC2COC=NC12       3.08458    1.669150    1.327920   4.5845   61.90 -0.2632 -0.0097  0.2535   928.6008  0.103141 -473.850255 -473.843512 -473.842568 -473.881904  25.037 -1466.759617 -1474.971200 -1482.675128 -1369.972001
45532    gdb_45533                N=C1OC2CCCC2=C1       4.18181    1.272910    1.039860   4.0554   81.58 -0.2380 -0.0255  0.2125  1146.6406  0.150825 -401.987572 -401.980355 -401.979411 -402.019373  28.518 -1825.593736 -1837.063345 -1847.139257 -1702.671625
45533    gdb_45534                N=C1OC2CCNC2=C1       4.35638    1.295120    1.050270   5.4075   79.57 -0.2085  0.0005  0.2091  1113.6342  0.139633 -418.037096 -418.030008 -418.029064 -418.068535  28.250 -1708.066320 -1718.727698 -1728.210614 -1591.294426
45534    gdb_45535                N=C1OC2COCC2=C1       4.43483    1.278290    1.050960   2.0307   74.22 -0.2507 -0.0395  0.2112  1094.1543  0.126807 -437.898147 -437.891206 -437.890262 -437.929678  26.865 -1633.145511 -1643.010580 -1651.900500 -1523.168911
45535    gdb_45536                N=C1OC2OCCC2=C1       4.07348    1.360020    1.118420   3.6900   74.33 -0.2569 -0.0423  0.2146  1062.8001  0.126962 -437.905286 -437.898342 -437.897398 -437.936908  26.816 -1637.625298 -1647.488484 -1656.378404 -1527.705801
45536    gdb_45537                O=C1CC2CCCC2=C1       4.05873    1.198580    0.973180   4.2700   83.23 -0.2311 -0.0362  0.1949  1207.2940  0.161901 -385.947720 -385.940246 -385.939302 -385.979890  29.498 -1949.190419 -1961.387939 -1972.056847 -1820.122485
45537    gdb_45538                O=C1CC2CCNC2=C1       4.23327    1.220520    0.988130   6.1586   82.01 -0.2129 -0.0039  0.2090  1170.7672  0.151117 -402.004600 -401.997264 -401.996319 -402.036372  29.099 -1836.278959 -1847.673895 -1857.749180 -1713.338651
45538    gdb_45539                O=C1CC2COCC2=C1       4.29557    1.203080    0.982850   2.2961   75.94 -0.2427 -0.0483  0.1944  1153.5519  0.137976 -421.861147 -421.853956 -421.853012 -421.893021  27.816 -1758.531849 -1769.129221 -1778.612137 -1642.393111
45539    gdb_45540                O=C1CC2OCCC2=C1       4.21837    1.242780    1.005160   3.9677   76.20 -0.2409 -0.0455  0.1954  1142.6934  0.137845 -421.863562 -421.856325 -421.855381 -421.895566  27.920 -1760.047283 -1770.615790 -1780.098706 -1643.990121
45540    gdb_45541        O=C1[CH-][NH+]2CCCC2=C1       4.29363    1.225760    1.003980   8.8427   81.20 -0.1610 -0.0151  0.1459  1165.5161  0.150242 -401.919634 -401.912237 -401.911293 -401.951489  29.355 -1782.962029 -1794.318687 -1804.394599 -1660.073804
45541    gdb_45542                O=C1NC2CCCC2=C1       4.23409    1.232850    1.007060   4.7072   79.02 -0.2390 -0.0242  0.2148  1162.6868  0.151105 -402.012642 -402.005367 -402.004423 -402.044411  28.857 -1841.325387 -1852.758601 -1862.834513 -1718.383196
45542    gdb_45543                O=C1NC2CCNC2=C1       4.39268    1.258600    1.021570   5.9520   77.19 -0.2142  0.0008  0.2150  1126.4728  0.140130 -418.063948 -418.056834 -418.055890 -418.095356  28.414 -1724.916192 -1735.561255 -1745.044171 -1608.124844
45543    gdb_45544                O=C1OC2CCCC2=C1       4.21168    1.271210    1.039950   5.4346   75.11 -0.2640 -0.0390  0.2251  1124.6204  0.138697 -421.890422 -421.883370 -421.882425 -421.922118  27.530 -1776.902175 -1787.586771 -1797.069059 -1660.651740
45544    gdb_45545        O=C1O[C-]2CC[NH2+]C2=C1       2.88966    1.184120    0.944740   8.6171   78.58 -0.1686 -0.0128  0.1558  1225.2828  0.124717 -437.858166 -437.849685 -437.848741 -437.892685  30.245 -1608.057073 -1616.955779 -1625.845699 -1499.955470
45545    gdb_45546        O=C1O[C-]2C[NH2+]CC2=C1       4.56564    1.219280    0.985230  13.4626   84.54 -0.1263 -0.0149  0.1114  1141.5633  0.126449 -437.848179 -437.840845 -437.839901 -437.880143  28.215 -1601.790141 -1611.408599 -1620.298519 -1492.085253
45546    gdb_45547                 N=C1CC2CCCC2O1       3.37044    1.336070    1.137830   3.3502   79.35 -0.2502  0.0339  0.2840  1132.9835  0.174648 -403.196258 -403.188726 -403.187781 -403.228726  29.804 -1956.203459 -1969.252509 -1980.513785 -1820.328935
45547    gdb_45548                 N=C1CC2CCOC2O1       3.13749    1.469640    1.266480   3.0364   71.48 -0.2595  0.0271  0.2866  1036.4222  0.151020 -439.124094 -439.116805 -439.115861 -439.156862  28.023 -1774.586667 -1786.010468 -1796.086380 -1652.015334
45548    gdb_45549                 N=C1CC2COCC2O1       3.50385    1.350100    1.156790   2.2463   72.07 -0.2579  0.0246  0.2825  1079.0714  0.150732 -439.113003 -439.105684 -439.104740 -439.145441  28.128 -1767.626965 -1779.031941 -1789.107853 -1644.848554
45549    gdb_45550                 N=C1CC2OCCC2O1       3.14930    1.475860    1.280850   3.1738   72.34 -0.2551  0.0276  0.2827  1031.0469  0.150454 -439.118548 -439.111235 -439.110291 -439.150900  28.275 -1771.106502 -1782.515243 -1792.591155 -1648.274125
45550    gdb_45551                 N=C1NC2CCOC2O1       3.27604    1.500500    1.293120   3.7422   68.64 -0.2285  0.0645  0.2930  1003.2717  0.139507 -455.181450 -455.174215 -455.173270 -455.213688  27.915 -1661.973902 -1672.542408 -1682.024697 -1545.447363
45551    gdb_45552                 N=C1OC2CCCC2O1       3.68919    1.360680    1.129290   4.6578   72.33 -0.2471  0.0594  0.3065  1093.9590  0.150821 -439.129662 -439.122351 -439.121406 -439.162908  28.104 -1778.080637 -1789.490633 -1799.565918 -1655.809253
45552    gdb_45553                 N=C1OC2CCOC2O1       3.39424    1.519830    1.298420   3.7215   65.03 -0.2568  0.0548  0.3116   982.1558  0.127117 -475.059238 -475.052345 -475.051400 -475.091188  26.338 -1597.555710 -1607.450272 -1616.339565 -1487.586013
45553    gdb_45554                 N=C1OC2COCC2O1       3.82711    1.376880    1.155500   3.1943   65.04 -0.2557  0.0520  0.3077  1037.4719  0.126916 -475.044091 -475.037046 -475.036102 -475.076900  26.415 -1588.050831 -1597.850012 -1606.739932 -1478.620164
45554    gdb_45555                 O=C1CC2CCCC2C1       3.07842    1.299950    1.110940   2.9700   81.02 -0.2340 -0.0131  0.2209  1169.5137  0.185492 -387.145654 -387.137873 -387.136929 -387.178802  30.856 -2073.053165 -2086.835145 -2098.690045 -1931.227973
45555    gdb_45556                 O=C1CC2CCCC2N1       3.09889    1.371080    1.182200   3.9355   78.02 -0.2354  0.0407  0.2761  1110.8388  0.175126 -403.221487 -403.213871 -403.212926 -403.254408  30.029 -1972.034884 -1985.031223 -1996.292499 -1836.444622
45556    gdb_45557                 O=C1CC2CCCC2O1       3.44485    1.323750    1.119200   4.4704   74.25 -0.2608  0.0180  0.2788  1120.3533  0.162531 -423.099085 -423.091725 -423.090780 -423.131438  28.836 -1907.497466 -1919.765894 -1930.434175 -1778.288342
45557    gdb_45558                 O=C1CC2CCCN2C1       3.34755    1.314030    1.148700   2.8517   77.65 -0.2211 -0.0176  0.2035  1125.7701  0.173427 -403.180413 -403.172602 -403.171657 -403.213495  30.216 -1946.260579 -1959.134554 -1970.395830 -1810.771346
45558    gdb_45559                 O=C1CC2CCOC2C1       3.48556    1.302000    1.118370   3.4813   74.43 -0.2378 -0.0145  0.2233  1120.5454  0.161140 -423.069593 -423.061857 -423.060913 -423.103014  29.445 -1888.990970 -1901.023455 -1911.692363 -1760.452027
45559    gdb_45560                 O=C1CC2CCOC2O1       3.24230    1.449240    1.238170   4.6511   66.58 -0.2649  0.0119  0.2767  1025.8362  0.138837 -459.026394 -459.019267 -459.018323 -459.059188  27.064 -1725.549976 -1736.186881 -1745.669797 -1609.732522
45560    gdb_45561                 O=C1CC2COCC2C1       3.21724    1.306360    1.123050   2.2485   73.69 -0.2427 -0.0219  0.2208  1117.6882  0.161638 -423.064369 -423.056803 -423.055859 -423.097525  29.184 -1885.712863 -1897.852025 -1908.520933 -1757.007630
45561    gdb_45562                 O=C1CC2COCC2N1       3.27114    1.379410    1.192610   4.0425   71.35 -0.2409  0.0363  0.2772  1066.0651  0.151189 -439.138980 -439.131585 -439.130641 -439.172013  28.314 -1783.927766 -1795.285051 -1805.360963 -1661.522723
45562    gdb_45563                 O=C1CC2COCC2O1       3.59401    1.334890    1.134760   3.3932   67.06 -0.2680  0.0081  0.2761  1067.5001  0.138616 -459.015526 -459.008392 -459.007448 -459.047810  27.156 -1718.730208 -1729.362721 -1738.845637 -1602.592725
45563    gdb_45564                 O=C1CC2OCCC2N1       3.22512    1.411860    1.218050   3.8996   71.37 -0.2383  0.0334  0.2717  1052.8946  0.150873 -439.143495 -439.136095 -439.135151 -439.175982  28.606 -1786.760969 -1798.115117 -1808.191029 -1664.013306
45564    gdb_45565                 O=C1CC2OCCC2O1       3.19879    1.468000    1.269410   3.7388   67.32 -0.2578  0.0110  0.2688  1014.6114  0.138317 -459.021237 -459.014094 -459.013150 -459.053448  27.318 -1722.313912 -1732.940777 -1742.423693 -1606.130621
45565    gdb_45566                 O=C1CC2OCOC2C1       2.96441    1.489510    1.309420   2.2244   66.76 -0.2437 -0.0261  0.2176  1002.4135  0.137258 -458.993500 -458.986148 -458.985204 -459.026426  27.779 -1704.908695 -1715.404411 -1724.887327 -1589.174073
45566    gdb_45567                 O=C1NC2CCCC2N1       3.09208    1.440640    1.255180   4.3165   74.15 -0.2324  0.0644  0.2969  1057.5268  0.163381 -419.281741 -419.273978 -419.273034 -419.314510  30.139 -1861.240640 -1873.255555 -1883.924463 -1731.932370
45567    gdb_45568                 O=C1NC2CCCC2O1       3.20709    1.454810    1.255570   5.0915   70.72 -0.2552  0.0578  0.3130  1038.2917  0.151157 -439.163055 -439.155670 -439.154725 -439.195566  28.518 -1799.035045 -1810.398606 -1820.473890 -1676.302442
45568    gdb_45569                 O=C1NC2CCOC2O1       3.46610    1.466890    1.249780   5.4047   63.76 -0.2661  0.0531  0.3191   997.1272  0.127453 -475.089504 -475.082427 -475.081483 -475.121645  26.810 -1616.547898 -1626.326998 -1635.216918 -1506.698055
45569    gdb_45570                 O=C1NC2COCC2N1       3.23406    1.459580    1.281730   4.2379   67.59 -0.2410  0.0598  0.3008  1008.8459  0.139839 -455.197986 -455.190695 -455.189750 -455.230006  28.129 -1672.350391 -1682.883757 -1692.366045 -1555.687055
45570    gdb_45571                 O=C1NC2COCC2O1       3.35443    1.474760    1.283140   5.0990   64.15 -0.2601  0.0534  0.3135   989.2590  0.127447 -475.078490 -475.071488 -475.070544 -475.110411  26.647 -1609.636514 -1619.462677 -1628.352597 -1499.648619
45571    gdb_45572                 O=C1OC2CCCC2O1       3.73060    1.359440    1.129270   5.4558   67.24 -0.2881  0.0479  0.3360  1072.8785  0.139057 -459.038613 -459.031586 -459.030642 -459.070966  26.881 -1733.217509 -1743.917164 -1753.400081 -1617.123323
45572    gdb_45573                 O=C1OC2CCOC2O1       3.42941    1.518730    1.298210   4.9767   60.01 -0.2892  0.0392  0.3284   962.2702  0.115270 -494.967285 -494.960623 -494.959679 -494.998971  25.147 -1552.125314 -1561.276277 -1569.573201 -1448.727518
45573    gdb_45574                 O=C1OC2COCC2O1       3.42389    1.506000    1.304390   5.3197   60.54 -0.2811  0.0406  0.3217   963.1910  0.115182 -494.956205 -494.949589 -494.948645 -494.987746  25.023 -1545.172514 -1554.352343 -1562.649267 -1441.683730
45574    gdb_45575                 N=C1NC2COCOC12       2.58410    1.818430    1.485360   3.4025   69.19 -0.2361  0.0251  0.2612   935.9832  0.138452 -455.124658 -455.117300 -455.116356 -455.156498  28.479 -1626.336411 -1636.827734 -1646.310650 -1509.560123
45575    gdb_45576                 N=C1OC2CCCCC12       2.74089    1.516800    1.176320   2.7713   78.94 -0.2561  0.0293  0.2853  1106.0072  0.174306 -403.172658 -403.164986 -403.164042 -403.205166  30.269 -1941.394247 -1954.355445 -1965.617349 -1805.544823
45576    gdb_45577                 N=C1OC2CCCNC12       2.58407    1.630870    1.309530   3.5629   75.61 -0.2173  0.0261  0.2434  1038.5495  0.162466 -419.207749 -419.199979 -419.199035 -419.240534  30.180 -1814.809994 -1826.820516 -1837.489424 -1685.511764
45577    gdb_45578                 N=C1OC2CCCOC12       2.53668    1.737360    1.419480   2.8026   71.59 -0.2557  0.0126  0.2683   981.3895  0.150226 -439.086926 -439.079425 -439.078481 -439.119324  28.836 -1751.263412 -1762.554182 -1772.630094 -1628.459901
45578    gdb_45579                 N=C1OC2CCOCC12       2.88065    1.553340    1.206140   3.2679   72.45 -0.2558  0.0251  0.2809  1051.0282  0.150397 -439.088487 -439.081106 -439.080162 -439.120769  28.585 -1752.242954 -1763.609024 -1773.684936 -1629.366652
45579    gdb_45580                 N=C1OC2COCCC12       2.83227    1.567640    1.240200   2.9956   72.39 -0.2526  0.0277  0.2802  1040.4630  0.150492 -439.088186 -439.080805 -439.079861 -439.120656  28.487 -1752.054074 -1763.420144 -1773.496056 -1629.295743
45580    gdb_45581                 N=C1OC2COCOC12       2.66546    1.786050    1.467530   2.8953   65.31 -0.2576  0.0149  0.2725   927.5256  0.126072 -475.007731 -475.000550 -474.999606 -475.039690  27.180 -1565.234604 -1574.948444 -1583.838364 -1455.270555
45581    gdb_45582                 O=C1CC2CCCCC12       2.54851    1.526180    1.188270   2.7925   81.74 -0.2356 -0.0133  0.2223  1122.3086  0.184956 -387.123413 -387.115557 -387.114613 -387.155839  31.425 -2059.096737 -2072.831654 -2084.686554 -1916.818484
45582    gdb_45583                 O=C1CC2CCCCN12       2.87553    1.484680    1.105110   3.9438   80.28 -0.2352  0.0374  0.2726  1131.1825  0.174352 -403.196835 -403.189206 -403.188262 -403.228973  30.262 -1956.565532 -1969.553713 -1980.815617 -1820.483930
45583    gdb_45584                 O=C1CC2CCCOC12       2.58705    1.608250    1.264900   3.1746   74.65 -0.2275 -0.0222  0.2054  1051.5110  0.161037 -423.039020 -423.031449 -423.030504 -423.071143  29.922 -1869.806138 -1881.942162 -1892.610442 -1740.452687
45584    gdb_45585                 O=C1CC2CCOCC12       2.67152    1.554830    1.205890   3.6135   75.18 -0.2392 -0.0194  0.2198  1071.8198  0.161009 -423.039322 -423.031741 -423.030796 -423.071545  29.798 -1869.995645 -1882.125394 -1892.793675 -1740.704946
45585    gdb_45586                 O=C1CC2COCCC12       2.68392    1.542160    1.211830   1.9286   74.67 -0.2418 -0.0211  0.2207  1066.5500  0.161234 -423.039532 -423.031987 -423.031043 -423.071715  29.713 -1870.127422 -1882.279761 -1892.948669 -1740.811622
45586    gdb_45587                 O=C1CC2COCCN12       3.00638    1.513480    1.141930   2.5058   73.12 -0.2347  0.0268  0.2615  1067.6597  0.150523 -439.109726 -439.102411 -439.101467 -439.141612  28.583 -1765.570618 -1776.978104 -1787.054016 -1642.445822
45587    gdb_45588                 O=C1CC2COCOC12       2.74080    1.619840    1.282220   2.5998   67.28 -0.2381 -0.0322  0.2059  1000.1310  0.137401 -458.960183 -458.952948 -458.952004 -458.992062  28.106 -1684.001978 -1694.571112 -1704.054028 -1567.610353
45588    gdb_45589                 O=C1CC2OCCCC12       2.63102    1.602870    1.240270   2.8779   75.41 -0.2403 -0.0165  0.2238  1058.1578  0.160748 -423.044037 -423.036436 -423.035492 -423.076214  29.958 -1872.954350 -1885.071549 -1895.740457 -1743.634785
45589    gdb_45590                 O=C1CC2OCCNC12       2.65216    1.645850    1.281930   3.6774   72.18 -0.2167 -0.0191  0.1976  1021.8151  0.149447 -439.079222 -439.071780 -439.070836 -439.111171  29.410 -1746.429083 -1757.756875 -1767.832788 -1623.343820
45590    gdb_45591                 O=C1CC2OCCOC12       2.67103    1.682960    1.313030   2.7173   68.39 -0.2322 -0.0269  0.2053   992.5046  0.136768 -458.957013 -458.949704 -458.948760 -458.988876  28.452 -1682.012774 -1692.535473 -1702.018389 -1565.611110
45591    gdb_45592                 O=C1CC2OCOCC12       2.75423    1.635520    1.261990   3.5035   68.32 -0.2467 -0.0242  0.2225  1007.5335  0.137042 -458.965587 -458.958307 -458.957363 -458.997560  28.152 -1687.393036 -1697.933932 -1707.416848 -1571.060398
45592    gdb_45593                 O=C1CN2CCCCC12       2.74052    1.534810    1.265630   2.6495   77.70 -0.2172 -0.0229  0.1942  1066.2166  0.173025 -403.151967 -403.144122 -403.143178 -403.184391  30.762 -1928.410458 -1941.263097 -1952.525001 -1792.508324
45593    gdb_45594                 O=C1CN2CCOCC12       2.95018    1.564020    1.297960   3.0367   71.38 -0.2218 -0.0241  0.1976  1011.8003  0.149087 -439.068595 -439.061053 -439.060109 -439.100784  29.026 -1739.760545 -1751.025586 -1761.101498 -1616.825884
45594    gdb_45595                 O=C1NC2CCCCC12       2.73235    1.486460    1.152990   3.6876   78.26 -0.2423  0.0319  0.2741  1115.1556  0.174307 -403.193368 -403.185537 -403.184593 -403.226029  30.728 -1954.389958 -1967.251383 -1978.513287 -1818.636544
45595    gdb_45596                 O=C1NC2CCCOC12       2.78382    1.558440    1.212200   4.3819   71.43 -0.2325  0.0219  0.2544  1050.0037  0.150230 -439.108059 -439.100466 -439.099521 -439.140536  29.288 -1764.524560 -1775.757599 -1785.832883 -1641.770622
45596    gdb_45597                 O=C1NC2CCOCC12       2.85601    1.527370    1.185800   4.2757   71.71 -0.2464  0.0277  0.2741  1057.9544  0.150473 -439.109580 -439.102067 -439.101122 -439.141911  29.030 -1765.479001 -1776.762241 -1786.837525 -1642.633447
45597    gdb_45598                 O=C1NC2COCCC12       2.89674    1.496950    1.175030   2.5035   71.26 -0.2499  0.0251  0.2750  1059.5737  0.150480 -439.108804 -439.101262 -439.100317 -439.141254  29.065 -1764.992054 -1776.257096 -1786.332380 -1642.221173
45598    gdb_45599                 O=C1NC2COCOC12       2.97978    1.560410    1.225680   3.6101   64.17 -0.2440  0.0131  0.2571   999.6273  0.126624 -475.028645 -475.021413 -475.020469 -475.060780  27.443 -1578.358327 -1588.040164 -1596.930084 -1468.504719
45599    gdb_45600                 O=C1OC2CCCCC12       2.71795    1.531330    1.203790   4.2162   73.91 -0.2667  0.0142  0.2809  1077.1231  0.162433 -423.077592 -423.070065 -423.069121 -423.110128  29.180 -1894.010415 -1906.174049 -1916.842957 -1764.916126
45600    gdb_45601                 O=C1OC2CCCNC12       2.54556    1.695840    1.389820   4.7692   69.94 -0.2324  0.0040  0.2364   990.6545  0.150864 -439.112406 -439.104886 -439.103942 -439.144888  28.875 -1767.252342 -1778.531188 -1788.607100 -1644.501541
45601    gdb_45602                 O=C1OC2CCCOC12       2.54912    1.734460    1.419670   3.7254   66.58 -0.2551 -0.0046  0.2505   964.0543  0.138152 -458.990723 -458.983322 -458.982378 -459.023336  27.850 -1703.166103 -1713.631070 -1723.113986 -1587.235070
45602    gdb_45603                 O=C1OC2CCOCC12       2.91234    1.534700    1.207970   3.2598   67.19 -0.2662  0.0064  0.2726  1028.9472  0.138377 -458.992446 -458.985158 -458.984214 -459.024875  27.615 -1704.247301 -1714.783177 -1724.266093 -1588.200806
45603    gdb_45604                 O=C1OC2COCCC12       2.82632    1.581410    1.254860   4.5938   67.31 -0.2676  0.0108  0.2783  1015.6945  0.138548 -458.992819 -458.985615 -458.984671 -459.025087  27.422 -1704.481361 -1715.069948 -1724.552864 -1588.333838
45604    gdb_45605                 O=C1OC2COCOC12       2.70078    1.769050    1.456900   4.2579   60.39 -0.2592 -0.0006  0.2586   913.8245  0.114081 -494.911507 -494.904465 -494.903521 -494.943548  26.133 -1517.124117 -1526.036627 -1534.333551 -1413.949087
45605    gdb_45606              N=C1NC=C(C#C)C1=O       3.69284    1.281260    0.951230   6.1779   79.84 -0.2233 -0.0880  0.1353  1136.7077  0.088658 -415.607046 -415.598965 -415.598021 -415.639857  29.614 -1438.891315 -1445.375365 -1452.486297 -1349.722286
45606    gdb_45607              N=C1NC=C(C#N)C1=O       3.68508    1.285940    0.953290   8.2805   73.11 -0.2565 -0.1081  0.1484  1110.0254  0.078724 -431.711321 -431.703784 -431.702839 -431.743625  27.199 -1355.720644 -1361.656879 -1368.174188 -1272.610842
45607    gdb_45608              C#CC1=CCC(=O)C1=O       3.50233    1.278600    0.942080   4.7451   76.10 -0.2397 -0.1006  0.1391  1144.7563  0.087584 -419.433844 -419.425969 -419.425025 -419.466600  28.828 -1491.080611 -1497.694556 -1504.805488 -1402.237259
45608    gdb_45609            C1C=C(C(=O)C1=O)C#N       3.50087    1.279690    0.942570   5.5880   69.34 -0.2603 -0.1211  0.1392  1120.1620  0.077211 -435.534988 -435.527467 -435.526523 -435.567559  26.783 -1405.945210 -1411.892112 -1418.410048 -1323.363143
45609    gdb_45610              C#CC1=CNC(=O)C1=O       3.72753    1.270230    0.947390   5.3879   73.52 -0.2354 -0.1045  0.1309  1120.9541  0.076672 -435.504554 -435.496773 -435.495829 -435.536977  28.539 -1386.847601 -1392.631351 -1399.149287 -1304.172662
45610    gdb_45611              N=C1CN=C(N1)C1CC1       5.06073    0.975800    0.878830   1.7483   81.01 -0.2206 -0.0002  0.2204  1333.0074  0.149775 -398.150911 -398.142771 -398.141827 -398.184556  30.682 -1767.215319 -1778.105110 -1788.181022 -1645.090145
45611    gdb_45612              N=C1CN=C(N1)C1CN1       5.15448    0.986390    0.884250   2.8850   77.35 -0.2315 -0.0108  0.2207  1297.0542  0.138446 -414.188223 -414.180226 -414.179282 -414.221372  29.773 -1642.024763 -1652.115108 -1661.598024 -1525.965719
45612    gdb_45613              N=C1CN=C(N1)C1CO1       3.96567    1.116120    0.929090   3.0834   73.09 -0.2333 -0.0136  0.2196  1226.7136  0.125688 -434.067137 -434.059406 -434.058461 -434.099816  28.898 -1578.313147 -1587.681856 -1596.571149 -1468.696737
45613    gdb_45614              C1CC1C2=CNC(=O)C2       4.26441    0.973820    0.850300   3.5055   80.95 -0.1998  0.0016  0.2015  1351.3841  0.148507 -401.985033 -401.976818 -401.975873 -402.018355  31.258 -1824.000491 -1834.843846 -1844.919131 -1702.032821
45614    gdb_45615              O=C1CC(=CN1)C1CN1       4.35312    0.978040    0.851810   2.2793   77.59 -0.2081 -0.0095  0.1986  1321.3196  0.137434 -418.024874 -418.016840 -418.015896 -418.058067  30.185 -1700.396905 -1710.464660 -1719.947576 -1584.725661
45615    gdb_45616              O=C1CC(=CN1)C1CO1       4.41327    0.983410    0.854220   3.6199   73.85 -0.2157 -0.0125  0.2032  1299.3882  0.124563 -437.907573 -437.899648 -437.898703 -437.940657  29.411 -1639.060411 -1648.308011 -1657.197303 -1530.058332
45616    gdb_45617              C1CC1C2=CCC(=O)C2       3.90508    0.988580    0.850050   2.9700   83.81 -0.2308 -0.0146  0.2162  1371.6410  0.159246 -385.914438 -385.906122 -385.905177 -385.948175  31.600 -1928.305664 -1939.974821 -1950.643102 -1800.221037
45617    gdb_45618              O=C1CC=C(C1)C1CN1       3.97456    0.993530    0.851820   1.6523   80.48 -0.2347 -0.0222  0.2125  1341.4450  0.148167 -401.953602 -401.945470 -401.944525 -401.987158  30.559 -1804.277255 -1815.172694 -1825.247978 -1682.456423
45618    gdb_45619              O=C1CC=C(C1)C1CO1       4.01960    1.000200    0.854660   3.0931   76.26 -0.2447 -0.0199  0.2248  1319.1457  0.135244 -421.835808 -421.827764 -421.826820 -421.869268  29.842 -1742.631399 -1752.693505 -1762.176421 -1627.487890
45619    gdb_45620              C1CC1C2=CCC(=O)N2       3.77242    1.070870    0.898070   3.8506   80.47 -0.2060  0.0040  0.2100  1300.2843  0.148475 -401.987601 -401.979444 -401.978499 -402.020658  31.248 -1825.611934 -1836.491685 -1846.566969 -1703.477975
45620    gdb_45621              O=C1CC=C(N1)C1CN1       4.56373    0.987990    0.860130   3.1320   75.63 -0.2190 -0.0090  0.2099  1314.4947  0.137368 -418.025319 -418.017283 -418.016339 -418.058605  30.125 -1700.676147 -1710.742646 -1720.225562 -1585.063261
45621    gdb_45622              O=C1CC=C(N1)C1CO1       3.85176    1.098520    0.911400   3.8709   72.91 -0.2185 -0.0110  0.2075  1240.2387  0.124673 -437.908978 -437.901204 -437.900260 -437.941710  29.202 -1639.942061 -1649.284415 -1658.174335 -1530.719099
45622    gdb_45623              C1CN1C2=NCC(=O)C2       4.70445    1.016490    0.879080   2.9378   75.83 -0.2353 -0.0247  0.2105  1289.2435  0.136134 -418.011912 -418.003927 -418.002983 -418.045180  29.600 -1692.263134 -1702.361636 -1711.844552 -1576.638953
45623    gdb_45624              C1CC1C2=NCC(=O)N2       5.11428    0.971210    0.876640   3.4195   75.46 -0.2419 -0.0116  0.2303  1310.7547  0.137471 -418.052588 -418.044650 -418.043706 -418.086123  29.680 -1717.787690 -1727.915685 -1737.398601 -1602.331054
45624    gdb_45625              O=C1CN=C(N1)C1CN1       5.18386    0.985920    0.884620   1.9850   71.91 -0.2481 -0.0223  0.2257  1272.7681  0.126448 -434.092339 -434.084641 -434.083697 -434.125147  28.584 -1594.127629 -1603.517046 -1612.406966 -1484.592168
45625    gdb_45626              O=C1CN=C(N1)C1CO1       3.98851    1.114390    0.929430   2.9298   67.91 -0.2505 -0.0242  0.2263  1205.7817  0.113491 -453.970873 -453.963327 -453.962383 -454.003438  27.879 -1530.177559 -1538.773805 -1547.070729 -1427.227177
45626    gdb_45627              C1CN1C2=NCC(=O)N2       4.78950    1.065780    0.917860   3.5871   72.30 -0.2422 -0.0037  0.2385  1233.2117  0.125902 -434.091529 -434.083825 -434.082881 -434.124272  28.670 -1593.619346 -1603.004998 -1611.894918 -1484.043097
45627    gdb_45628              C1CC1C2=NCC(=O)O2       5.07485    0.999780    0.898610   2.7654   71.41 -0.2677 -0.0218  0.2459  1274.1282  0.125049 -437.930054 -437.922384 -437.921440 -437.963282  28.329 -1653.167440 -1662.575055 -1671.464975 -1544.255723
45628    gdb_45629              O=C1CN=C(O1)C1CN1       3.87607    1.168360    0.964980   1.3113   68.68 -0.2647 -0.0308  0.2338  1176.7470  0.113955 -453.968357 -453.960948 -453.960004 -454.000834  27.328 -1528.598746 -1537.280961 -1545.577885 -1425.593144
45629    gdb_45630              O=C1CN=C(O1)C1CO1       3.97786    1.153080    0.955610   2.5403   64.42 -0.2786 -0.0360  0.2426  1169.3080  0.100965 -473.844872 -473.837530 -473.836586 -473.877402  26.615 -1463.381736 -1471.217441 -1478.921369 -1367.146956
45630    gdb_45631               N=C1CN=C(CC#C)N1       5.79636    0.886400    0.776160   3.5975   78.12 -0.2322 -0.0013  0.2309  1402.6540  0.123836 -396.919887 -396.911191 -396.910247 -396.954024  31.739 -1622.588299 -1631.352090 -1640.242010 -1514.142821
45631    gdb_45632               N=C1CN=C(CC#N)N1       5.84650    0.888240    0.778490   5.3990   73.22 -0.2461 -0.0164  0.2297  1370.0533  0.113519 -413.025819 -413.017481 -413.016537 -413.059785  29.707 -1540.457411 -1548.556670 -1556.853594 -1438.282003
45632    gdb_45633               C#CCC1=CNC(=O)C1       3.89361    0.939860    0.817780   3.2632   77.50 -0.2155 -0.0051  0.2104  1363.7900  0.123405 -400.762332 -400.753758 -400.752814 -400.796165  31.750 -1684.596229 -1693.437203 -1702.327123 -1576.320178
45633    gdb_45634               C1C(=CNC1=O)CC#N       3.99170    0.931290    0.816950   4.9448   72.72 -0.2306 -0.0203  0.2103  1338.7788  0.113205 -416.869989 -416.861812 -416.860868 -416.903619  29.600 -1603.547794 -1611.748709 -1620.045633 -1501.521733
45634    gdb_45635               C#CCC1=CCC(=O)C1       3.58590    0.954860    0.817560   2.6217   80.35 -0.2421 -0.0172  0.2250  1383.6396  0.134062 -384.691535 -384.682854 -384.681910 -384.725747  32.175 -1788.774645 -1798.437656 -1807.920572 -1674.359047
45635    gdb_45636               C#CCC1=CCC(=O)N1       3.39870    1.058680    0.853870   3.4339   77.06 -0.2167 -0.0028  0.2139  1310.7798  0.123436 -400.764756 -400.756266 -400.755321 -400.798468  31.640 -1686.117311 -1695.010996 -1703.900288 -1577.765331
45636    gdb_45637               C1C=C(CC1=O)CC#N       3.66712    0.947710    0.815580   4.2672   75.37 -0.2532 -0.0277  0.2256  1358.8287  0.123824 -400.798874 -400.790569 -400.789625 -400.832905  30.076 -1707.526663 -1716.536437 -1725.426357 -1599.374859
45637    gdb_45638               C1C=C(NC1=O)CC#N       3.50577    1.035730    0.850850   4.5287   72.20 -0.2317 -0.0186  0.2131  1292.2541  0.112997 -416.870578 -416.862402 -416.861458 -416.904229  29.693 -1603.917397 -1612.118939 -1620.415863 -1501.904513
45638    gdb_45639               C#CCC1=NCC(=O)N1       5.83905    0.885800    0.776450   2.7471   72.59 -0.2487 -0.0136  0.2351  1377.5706  0.111873 -416.824206 -416.815836 -416.814892 -416.857905  30.529 -1574.818549 -1582.898355 -1591.195279 -1472.835787
45639    gdb_45640               C#CCC1=NCC(=O)O1       5.86584    0.906980    0.793160   1.7676   68.36 -0.2757 -0.0256  0.2502  1341.4636  0.099572 -436.702082 -436.694030 -436.693086 -436.735447  29.081 -1510.455579 -1517.846380 -1525.550308 -1415.000792
45640    gdb_45641             C1C(=O)NC(=N1)CC#N       5.88825    0.887790    0.778890   3.7465   67.76 -0.2629 -0.0288  0.2342  1344.9312  0.101550 -432.929741 -432.921734 -432.920790 -432.963261  28.506 -1492.438540 -1499.856952 -1507.560880 -1396.720827
45641    gdb_45642             C1C(=O)OC(=N1)CC#N       5.90713    0.908730    0.795280   1.8758   63.54 -0.2910 -0.0404  0.2506  1309.5438  0.089222 -452.807038 -452.799343 -452.798399 -452.840245  27.076 -1427.712242 -1434.437883 -1441.548815 -1338.535683
45642    gdb_45643              N=C1CN=C2C3CC3N12       3.19344    1.726110    1.253150   1.7839   76.40 -0.2260 -0.0045  0.2215   980.2066  0.126808 -396.890297 -396.883507 -396.882563 -396.921569  26.917 -1604.020308 -1613.980131 -1622.870051 -1493.777017
45643    gdb_45644              O=C1CC=C2C3CC3C12       3.04313    1.647400    1.250720   2.6259   78.53 -0.2293 -0.0147  0.2146  1005.3972  0.136791 -384.658562 -384.651542 -384.650598 -384.690050  28.168 -1768.083791 -1778.789095 -1788.272011 -1651.958858
45644    gdb_45645              O=C1CC=C2C3CC3N12       3.26130    1.633350    1.183180   4.0278   77.32 -0.2089  0.0047  0.2136  1013.5401  0.125530 -400.732076 -400.725064 -400.724120 -400.764226  27.408 -1665.610316 -1675.431460 -1684.321380 -1556.278168
45645    gdb_45646              O=C1CC=C2C3CN3C12       3.04064    1.730080    1.295460   3.1275   74.76 -0.2428 -0.0257  0.2172   963.3970  0.124898 -400.689270 -400.682325 -400.681381 -400.720705  27.426 -1638.749166 -1648.612353 -1657.502273 -1528.968349
45646    gdb_45647              O=C1CC=C2C3NC3C12       3.07568    1.667240    1.262350   3.4708   75.21 -0.2272 -0.0142  0.2130   982.0669  0.125146 -400.692214 -400.685311 -400.684367 -400.723619  27.444 -1640.596553 -1650.486094 -1659.376014 -1530.796910
45647    gdb_45648              O=C1CC=C2C3OC3C12       3.10597    1.680440    1.269130   3.3040   71.08 -0.2416 -0.0221  0.2196   960.8038  0.112464 -420.574777 -420.567981 -420.567037 -420.606156  26.637 -1579.174717 -1588.242849 -1596.539773 -1476.096323
45648    gdb_45649              O=C1CN=C2C1C1CN21       3.60333    1.546190    1.176290   3.2601   71.24 -0.2422 -0.0373  0.2050   997.1740  0.113567 -416.756370 -416.749645 -416.748701 -416.787556  26.412 -1532.250849 -1541.362907 -1549.659831 -1428.691156
45649    gdb_45650              O=C1CN=C2C3CC3N12       3.33762    1.644590    1.200830   3.7851   72.15 -0.2395 -0.0097  0.2297   987.2082  0.114285 -416.792506 -416.785686 -416.784741 -416.824538  26.175 -1554.926514 -1563.978959 -1572.275255 -1451.897694
45650    gdb_45651              O=C1NC=C2C3CC3C12       3.33212    1.599730    1.264510   3.1071   75.01 -0.2080 -0.0119  0.1961   979.1127  0.126208 -400.725379 -400.718562 -400.717617 -400.756532  27.439 -1661.407889 -1671.351396 -1680.240689 -1551.450114
45651    gdb_45652              O=C1NC=C2C3CN3C12       3.31943    1.674610    1.312050   4.1350   71.46 -0.2207 -0.0287  0.1920   937.5103  0.114349 -416.754942 -416.748214 -416.747269 -416.786055  26.645 -1531.354766 -1540.464942 -1548.761238 -1427.749265
45652    gdb_45653              O=C1NC=C2C3NC3C12       3.36354    1.634820    1.293330   3.2714   71.97 -0.2113 -0.0173  0.1941   948.2355  0.114719 -416.760680 -416.754024 -416.753080 -416.791729  26.564 -1534.955412 -1544.110769 -1552.407693 -1431.309751
45653    gdb_45654              O=C1NC=C2C3OC3C12       3.39415    1.651410    1.302450   3.0642   67.84 -0.2211 -0.0275  0.1936   926.1043  0.101983 -436.643720 -436.637163 -436.636219 -436.674731  25.815 -1473.832898 -1482.161825 -1489.865753 -1376.900956
45654    gdb_45655               N=C1CN=C2C=CCN12       3.17058    1.757800    1.146950   2.0345   79.36 -0.2172 -0.0407  0.1765  1012.4546  0.127879 -396.969184 -396.962298 -396.961354 -397.000619  26.770 -1653.522611 -1663.422193 -1672.312113 -1543.381603
45655    gdb_45656               O=C1CC=C2C=CCC12       3.04329    1.636930    1.120480   2.4908   82.45 -0.2196 -0.0232  0.1963  1052.4397  0.137687 -384.731443 -384.724378 -384.723433 -384.763016  28.044 -1813.817275 -1824.494340 -1833.976629 -1697.745680
45656    gdb_45657               C1C=C2C=CCN2C1=O       3.14206    1.729470    1.131080   3.6932   80.30 -0.2020 -0.0340  0.1680  1020.5959  0.126688 -400.809727 -400.802800 -400.801856 -400.841087  27.170 -1714.337018 -1724.211499 -1733.101419 -1604.509138
45657    gdb_45658             C1C=CC2=NCC(=O)N21       3.20127    1.748310    1.146850   3.7171   74.19 -0.2382 -0.0482  0.1900   994.0697  0.115616 -416.870781 -416.864077 -416.863133 -416.902014  25.827 -1604.044781 -1613.170017 -1621.466941 -1500.514581
45658    gdb_45659               O=C1NC=C2C=CCC12       3.29271    1.601900    1.117680   2.9936   79.51 -0.1948 -0.0224  0.1724  1030.7840  0.127044 -400.798862 -400.791955 -400.791011 -400.830116  27.518 -1707.519132 -1717.406164 -1726.296084 -1597.624736
45659    gdb_45660              O=C1CC=C2CC3C2C13       3.06594    1.754460    1.401570   2.6597   79.11 -0.2248 -0.0272  0.1976   940.8493  0.137581 -384.645687 -384.639000 -384.638056 -384.676622  27.594 -1760.004613 -1770.918877 -1780.401793 -1643.532667
45660    gdb_45661              O=C1CC=C2CC3C2N13       2.98836    1.930850    1.563870   3.2101   74.61 -0.2356 -0.0420  0.1936   873.3610  0.125813 -400.688091 -400.681625 -400.680680 -400.718700  26.637 -1638.009333 -1648.173096 -1657.062389 -1527.710194
45661    gdb_45662              O=C1CC=C2CN3C2C13       3.08402    1.795190    1.429170   2.6684   75.64 -0.2337 -0.0415  0.1921   912.5936  0.125644 -400.674258 -400.667614 -400.666670 -400.705223  26.940 -1629.329001 -1639.381068 -1648.270988 -1519.253255
45662    gdb_45663              O=C1CN=C2CC3C1N23       3.23032    1.821640    1.440390   2.5802   70.44 -0.2470 -0.0377  0.2093   889.9060  0.114375 -416.750323 -416.743937 -416.742992 -416.781001  25.712 -1528.456302 -1537.781086 -1546.077382 -1424.577834
45663    gdb_45664              O=C1CN=C2NC3C2C13       3.21239    1.799060    1.421670   4.6505   71.13 -0.2433 -0.0461  0.1971   894.1811  0.113711 -416.724388 -416.717936 -416.716991 -416.755114  26.303 -1512.181856 -1521.465224 -1529.761520 -1408.333509
45664    gdb_45665              O=C1CN=C2OC3C2C13       3.24837    1.818970    1.432360   4.0852   66.75 -0.2533 -0.0464  0.2069   872.7772  0.101257 -436.610329 -436.603984 -436.603040 -436.641011  25.502 -1452.879745 -1461.341704 -1469.045632 -1355.741352
45665    gdb_45666              O=C1NC=C2CC3C2C13       3.41140    1.718300    1.331620   2.4792   76.09 -0.2158 -0.0242  0.1916   936.3322  0.126962 -400.708209 -400.701723 -400.700779 -400.738884  26.742 -1650.633559 -1660.784772 -1669.674692 -1540.375835
45666    gdb_45667              O=C1NC=C2CC3C2N13       3.27929    1.872080    1.468520   3.1149   71.69 -0.2203 -0.0311  0.1892   874.3426  0.114868 -416.743607 -416.737277 -416.736333 -416.774182  25.822 -1524.241951 -1533.601876 -1541.898800 -1420.298851
45667    gdb_45668              O=C1NC=C2CN3C2C13       3.42996    1.756620    1.348930   2.9404   73.05 -0.2241 -0.0350  0.1891   910.3687  0.114963 -416.737406 -416.730952 -416.730008 -416.768095  26.148 -1520.350768 -1529.632881 -1537.929805 -1416.479203
45668    gdb_45669               N=C1CN=C2CC=CN12       3.18876    1.736870    1.140260   1.2205   79.64 -0.2061 -0.0074  0.1987  1020.1611  0.127361 -396.966604 -396.959664 -396.958719 -396.997993  27.188 -1651.903637 -1661.769334 -1670.658626 -1541.733765
45669    gdb_45670               N=C1CN=C2CN=CN12       3.25769    1.728310    1.145220   1.3796   74.60 -0.2331 -0.0260  0.2070   998.3414  0.116138 -413.022316 -413.015550 -413.014606 -413.053651  25.890 -1538.259247 -1547.344950 -1555.641874 -1434.432863
45670    gdb_45671               O=C1CC=C2CC=CC12       3.05372    1.629980    1.126910   2.7090   79.57 -0.2316 -0.0119  0.2196  1053.0977  0.137379 -384.725475 -384.718389 -384.717444 -384.757068  28.145 -1810.072301 -1820.736189 -1830.218477 -1694.013256
45671    gdb_45672               C1C=CN2C1=CCC2=O       3.16370    1.705940    1.123630   3.5151   79.15 -0.1974 -0.0067  0.1907  1029.0614  0.126375 -400.806821 -400.799862 -400.798918 -400.838187  27.418 -1712.513477 -1722.367878 -1731.257798 -1602.689361
45672    gdb_45673               C1C=C2CN=CN2C1=O       3.23247    1.697360    1.128410   2.9351   74.10 -0.2197 -0.0268  0.1929  1007.1410  0.115128 -416.862952 -416.856146 -416.855202 -416.894308  26.162 -1599.132013 -1608.193243 -1616.490167 -1495.678997
45673    gdb_45674               O=C1CC=C2NC=NC12       3.12745    1.715360    1.170530   4.7883   72.65 -0.2174 -0.0157  0.2017   986.9609  0.114900 -416.833806 -416.827017 -416.826073 -416.865079  26.603 -1580.842636 -1589.914533 -1598.211457 -1477.337536
45674    gdb_45675               C1C=CN2C1=NCC2=O       3.21965    1.728200    1.140390   3.0777   73.97 -0.2249 -0.0182  0.2066  1001.3809  0.115055 -416.867761 -416.860987 -416.860043 -416.899012  26.240 -1602.149704 -1611.231014 -1619.527938 -1498.630799
45675    gdb_45676             C1C2=NCC(=O)N2C=N1       3.29430    1.716530    1.144470   0.9670   69.09 -0.2532 -0.0392  0.2141   980.2908  0.103710 -432.922054 -432.915430 -432.914486 -432.953286  25.023 -1487.614879 -1495.901135 -1503.605063 -1390.461425
45676    gdb_45677               O=C1CN=C2NC=CC12       3.18180    1.685000    1.158380   2.8272   71.95 -0.2170 -0.0227  0.1943   993.2129  0.114910 -416.837444 -416.830685 -416.829741 -416.868646  26.655 -1583.125513 -1592.216236 -1600.513160 -1479.575861
45677    gdb_45678             C1C(=O)N2C=CNC2=N1       3.31166    1.777920    1.165180   4.3124   69.64 -0.1976 -0.0184  0.1792   962.7059  0.103689 -432.925357 -432.918499 -432.917555 -432.956624  26.267 -1489.687541 -1497.826960 -1505.530888 -1392.556050
45678    gdb_45679               O=C1CN=C2NC=NC12       3.17821    1.742000    1.187900   3.5015   67.82 -0.2391 -0.0321  0.2070   959.7919  0.103504 -432.892888 -432.886290 -432.885346 -432.924002  25.503 -1469.312951 -1477.615523 -1485.319451 -1372.085452
45679    gdb_45680               O=C1NC=C2CC=CC12       3.31536    1.594890    1.136490   3.2808   76.15 -0.2098 -0.0025  0.2073  1026.8778  0.126777 -400.792754 -400.785802 -400.784858 -400.824093  27.565 -1703.686307 -1713.545101 -1722.435021 -1593.845250
45680    gdb_45681               O=C1NC=C2NC=NC12       3.39630    1.671320    1.161520   5.7510   68.97 -0.1964 -0.0125  0.1839   968.5573  0.103891 -432.893541 -432.886826 -432.885882 -432.924596  26.300 -1469.722714 -1477.951867 -1485.655795 -1372.458192
45681    gdb_45682                N=C1CC=C2CCC2O1       3.46724    1.413640    1.081630   3.3237   80.23 -0.2477  0.0013  0.2490  1114.5747  0.149522 -401.952684 -401.945184 -401.944239 -401.984886  29.388 -1803.701202 -1814.993226 -1825.068511 -1681.030723
45682    gdb_45683                N=C1CN=C2NCC2O1       3.59632    1.484250    1.130240   3.8261   72.15 -0.2424  0.0049  0.2473  1040.1317  0.127204 -434.057873 -434.050775 -434.049831 -434.089512  27.609 -1572.499903 -1582.265826 -1591.155746 -1462.230884
45683    gdb_45684                N=C1CN=C2OCC2O1       3.66188    1.484770    1.135340   3.8143   67.60 -0.2610 -0.0060  0.2550  1020.2374  0.114668 -453.932261 -453.925327 -453.924383 -453.963835  26.553 -1505.948181 -1514.928463 -1523.225387 -1402.375938
45684    gdb_45685                O=C1CC2CCC2=CN1       3.78135    1.303230    1.014060   3.3412   80.33 -0.2106 -0.0040  0.2066  1149.9498  0.150254 -401.983737 -401.976266 -401.975322 -402.015681  29.584 -1823.187239 -1834.497461 -1844.573373 -1700.354862
45685    gdb_45686                O=C1CC2OCC2=CN1       3.85779    1.342690    1.039930   3.3669   72.50 -0.2245 -0.0188  0.2057  1089.0454  0.126397 -437.898222 -437.891056 -437.890112 -437.929896  27.860 -1633.192574 -1642.916453 -1651.806373 -1523.305708
45686    gdb_45687                O=C1CC=C2CCC2C1       3.47242    1.309000    1.010630   2.9733   82.42 -0.2360 -0.0129  0.2231  1175.5666  0.160705 -385.912634 -385.904961 -385.904016 -385.944990  30.252 -1927.173638 -1939.246283 -1949.914564 -1798.222421
45687    gdb_45688                O=C1CC=C2CCC2N1       3.57135    1.346550    1.034860   3.7869   79.45 -0.2331  0.0084  0.2415  1139.7606  0.150162 -401.981551 -401.974048 -401.973104 -402.013683  29.531 -1821.815504 -1833.105646 -1843.181558 -1699.101099
45688    gdb_45689                O=C1CC=C2CCC2O1       3.53031    1.403330    1.072910   4.2995   75.24 -0.2479 -0.0037  0.2442  1099.0785  0.137302 -421.854628 -421.847279 -421.846335 -421.886695  28.482 -1754.441118 -1764.939344 -1774.422260 -1638.423489
45689    gdb_45690                O=C1CC=C2COC2C1       3.55870    1.341450    1.024990   2.7770   74.59 -0.2417 -0.0252  0.2165  1121.0732  0.136705 -421.827696 -421.820253 -421.819309 -421.860021  28.643 -1737.541046 -1747.980285 -1757.463201 -1621.685314
45690    gdb_45691                O=C1CN=C2NCC2C1       3.64372    1.362880    1.041270   3.6900   74.07 -0.2254 -0.0190  0.2064  1105.7018  0.138159 -418.021407 -418.013987 -418.013042 -418.053636  28.704 -1698.221332 -1708.674377 -1718.156665 -1581.945169
45691    gdb_45692                O=C1CN=C2NCC2N1       3.69088    1.416860    1.080120   4.3708   70.99 -0.2325  0.0116  0.2441  1063.9006  0.127707 -434.087071 -434.079919 -434.078975 -434.118751  27.832 -1590.821911 -1600.553948 -1609.443868 -1480.578620
45692    gdb_45693                O=C1CN=C2NCC2O1       3.64815    1.476110    1.122010   3.9810   67.08 -0.2470 -0.0019  0.2451  1024.2053  0.114933 -453.959235 -453.952264 -453.951320 -453.990806  26.739 -1522.874609 -1531.831673 -1540.128597 -1419.300484
45693    gdb_45694                O=C1CN=C2OCC2C1       3.71267    1.365190    1.047370   3.3230   69.44 -0.2375 -0.0281  0.2094  1083.8579  0.125770 -437.897889 -437.890655 -437.889711 -437.930022  27.562 -1632.983613 -1642.664822 -1651.554742 -1523.384774
45694    gdb_45695                O=C1CN=C2OCC2N1       3.76736    1.417280    1.083760   4.2600   66.55 -0.2452  0.0016  0.2468  1043.8427  0.115161 -453.961764 -453.954776 -453.953832 -453.993362  26.779 -1524.461579 -1533.407975 -1541.704899 -1420.904397
45695    gdb_45696                O=C1CN=C2OCC2O1       3.71748    1.475740    1.125700   3.4165   62.63 -0.2627 -0.0131  0.2496  1004.8955  0.102383 -473.833156 -473.826350 -473.825406 -473.864660  25.682 -1456.029840 -1464.201890 -1471.905818 -1359.151236
45696    gdb_45697                O=C1NC=C2CCC2N1       3.84386    1.360600    1.053560   3.3665   76.62 -0.2081  0.0076  0.2157  1104.2468  0.139316 -418.043982 -418.036629 -418.035685 -418.075756  29.039 -1712.387347 -1722.882435 -1732.365351 -1595.825668
45697    gdb_45698                O=C1NC=C2CCC2O1       3.85180    1.405940    1.082140   4.4287   72.75 -0.2220 -0.0045  0.2175  1069.7530  0.126643 -437.916958 -437.909825 -437.908881 -437.948623  27.782 -1644.949583 -1654.694170 -1663.584090 -1535.057069
45698    gdb_45699                N=C1CN=C2CCCN12       2.98323    1.661770    1.103910   1.9302   79.45 -0.2158  0.0019  0.2177  1081.9052  0.151618 -398.175308 -398.167875 -398.166930 -398.207417  28.552 -1782.524656 -1793.858096 -1803.933380 -1659.435628
45699    gdb_45700                N=C1CN=C2OCCN12       3.12437    1.706870    1.130050   2.3763   71.88 -0.2251  0.0122  0.2372  1026.1054  0.128012 -434.098296 -434.091101 -434.090157 -434.130366  26.768 -1597.865700 -1607.570754 -1616.460674 -1487.867137
45700    gdb_45701                O=C1CC=C2CCCC12       2.96238    1.517530    1.061000   2.7773   81.51 -0.2364 -0.0117  0.2247  1131.7841  0.161212 -385.936070 -385.928428 -385.927484 -385.968562  29.803 -1941.879939 -1953.972037 -1964.640945 -1813.014063
45701    gdb_45702              C1CC2=CCC(=O)N2C1       2.96056    1.635570    1.092610   3.9093   78.86 -0.2028  0.0039  0.2067  1088.3321  0.150442 -402.013931 -402.006487 -402.005543 -402.045944  28.904 -1842.134246 -1853.461411 -1863.537323 -1719.345167
45702    gdb_45703                O=C1CC=C2CCOC12       2.90171    1.658690    1.152120   3.8291   74.73 -0.2316 -0.0179  0.2137  1044.5838  0.137252 -421.848222 -421.840890 -421.839945 -421.880324  28.184 -1750.421295 -1760.930189 -1770.412477 -1634.425629
45703    gdb_45704                O=C1CC=C2COCC12       3.07750    1.532020    1.077740   2.5422   74.25 -0.2474 -0.0222  0.2252  1078.2730  0.137291 -421.849452 -421.842054 -421.841110 -421.881734  28.134 -1751.193131 -1761.660609 -1771.143525 -1635.310417
45704    gdb_45705              C1CC2=NCC(=O)N2C1       3.01023    1.653130    1.104870   3.6555   74.09 -0.2390 -0.0096  0.2294  1062.6367  0.139319 -418.076734 -418.069480 -418.068535 -418.108650  27.637 -1732.939522 -1743.496733 -1752.979022 -1616.466949
45705    gdb_45706                O=C1CN=C2NCCC12       3.06128    1.583080    1.098350   3.4237   74.12 -0.2262 -0.0208  0.2054  1066.0285  0.138877 -418.046918 -418.039575 -418.038630 -418.078877  28.338 -1714.229714 -1724.731077 -1734.213365 -1597.784124
45706    gdb_45707              C1CN2C(=O)CN=C2N1       3.10336    1.682790    1.120280   4.4955   71.28 -0.2283  0.0088  0.2371  1030.2016  0.128311 -434.126327 -434.119168 -434.118224 -434.158110  27.067 -1615.455405 -1625.183049 -1634.072969 -1505.276747
45707    gdb_45708                O=C1CN=C2OCCC12       3.12083    1.591460    1.108160   3.1126   69.74 -0.2411 -0.0308  0.2102  1043.0126  0.126459 -437.920421 -437.913371 -437.912427 -437.952162  26.988 -1647.122646 -1656.919317 -1665.809237 -1537.277823
45708    gdb_45709              C1COC2=NCC(=O)N21       3.15467    1.692480    1.126930   3.7075   66.90 -0.2444 -0.0016  0.2428  1009.5218  0.115658 -453.999447 -453.992382 -453.991438 -454.031461  25.878 -1548.108001 -1557.006079 -1565.303003 -1444.811862
45709    gdb_45710                O=C1CN=C2OCOC12       3.17005    1.675170    1.153960   2.4529   62.72 -0.2528 -0.0455  0.2073   982.7791  0.102204 -473.829901 -473.823088 -473.822143 -473.861436  25.465 -1453.987299 -1462.154956 -1469.858256 -1357.128147
45710    gdb_45711                O=C1NC=C2CCCC12       3.19095    1.491630    1.075330   3.3411   78.24 -0.2058 -0.0009  0.2049  1102.0368  0.150664 -402.004306 -401.996816 -401.995872 -402.036425  29.234 -1836.094472 -1847.392771 -1857.468683 -1713.371909
45711    gdb_45712                O=C1NC=C2CCOC12       3.16265    1.603960    1.146610   4.5373   71.48 -0.2188 -0.0193  0.1995  1026.2840  0.126501 -437.913287 -437.906006 -437.905062 -437.945342  27.681 -1642.645997 -1652.297713 -1661.187633 -1532.998212
45712    gdb_45713                O=C1NC=C2COCC12       3.33201    1.504790    1.093800   3.3370   71.08 -0.2189 -0.0147  0.2042  1047.9260  0.126761 -437.917566 -437.910339 -437.909395 -437.949474  27.532 -1645.331108 -1655.016709 -1663.906629 -1535.591079
45713    gdb_45714              N=C1NC=CC(=O)C1=O       2.49641    1.855320    1.064320   7.6150   71.68 -0.2444 -0.1122  0.1321  1022.8415  0.090379 -452.781598 -452.774234 -452.773290 -452.814020  27.358 -1411.748413 -1418.681760 -1425.792692 -1322.079259
45714    gdb_45715            C1C=CC(=O)C(=O)C1=O       2.35149    1.829950    1.064830   5.5940   66.84 -0.2464 -0.1236  0.1228  1035.2627  0.088310 -456.601432 -456.593791 -456.592847 -456.634609  27.371 -1459.567736 -1466.327891 -1473.438823 -1370.732542
45715    gdb_45716            C1=CNC(=O)C(=O)C1=O       2.51855    1.839990    1.063220   6.3535   65.40 -0.2511 -0.1277  0.1234  1006.2590  0.078290 -472.681467 -472.674259 -472.673314 -472.713727  26.354 -1361.186248 -1367.328933 -1373.846242 -1278.153002
45716    gdb_45717               N=C1CC=CC(O1)C#C       2.58175    1.461110    1.163300   2.9843   77.42 -0.2552 -0.0091  0.2460  1088.2069  0.123910 -400.723519 -400.715321 -400.714377 -400.757167  30.670 -1660.240722 -1669.317640 -1678.207560 -1551.848582
45717    gdb_45718               N=C1CC=CC(O1)C#N       2.61792    1.460600    1.156920   3.6588   72.39 -0.2756 -0.0291  0.2464  1067.4013  0.113464 -416.828171 -416.820299 -416.819355 -416.861779  28.690 -1577.306622 -1585.698928 -1593.995852 -1475.266756
45718    gdb_45719               O=C1CC(C=CN1)C#C       3.40262    1.172740    0.898390   2.8066   77.84 -0.2254 -0.0116  0.2138  1230.1115  0.124866 -400.762685 -400.754600 -400.753656 -400.795483  30.888 -1684.817739 -1693.965566 -1702.855486 -1575.892217
45719    gdb_45720               O=C1CC(C=CN1)C#N       3.41018    1.176720    0.900850   4.1956   72.59 -0.2426 -0.0283  0.2142  1201.1404  0.114638 -416.869812 -416.862098 -416.861154 -416.902426  28.774 -1603.436725 -1611.928176 -1620.225100 -1500.773115
45720    gdb_45721               O=C1CC(N=CN1)C#C       3.49394    1.198140    0.916700   1.3414   73.63 -0.2576 -0.0286  0.2289  1194.3348  0.113317 -416.818842 -416.810982 -416.810038 -416.851500  29.605 -1571.452591 -1579.852426 -1588.149350 -1468.816591
45721    gdb_45722               O=C1CC(N=CN1)C#N       3.51030    1.201380    0.919450   4.4355   68.39 -0.2805 -0.0461  0.2343  1165.7697  0.103020 -432.925019 -432.917519 -432.916575 -432.957490  27.541 -1489.475443 -1497.212001 -1504.915929 -1393.099473
45722    gdb_45723               O=C1CC(N=CO1)C#C       3.61855    1.199480    0.929610   1.7399   68.90 -0.2754 -0.0366  0.2388  1168.3279  0.100473 -436.689301 -436.681588 -436.680644 -436.721922  28.568 -1502.435386 -1510.038913 -1517.742841 -1406.513733
45723    gdb_45724               O=C1CC=CC(C1)C#C       2.30578    1.520230    1.143300   2.7863   79.25 -0.2407 -0.0181  0.2226  1111.1614  0.135353 -384.686704 -384.678390 -384.677446 -384.720085  31.478 -1785.743149 -1795.636456 -1805.119372 -1670.806091
45724    gdb_45725               O=C1CC=CC(C1)C#N       2.34275    1.506070    1.134300   5.2709   74.11 -0.2563 -0.0339  0.2224  1093.3582  0.125083 -400.793495 -400.785540 -400.784596 -400.826743  29.403 -1704.151292 -1713.380694 -1722.270614 -1595.508148
45725    gdb_45726               O=C1CC=CC(N1)C#C       2.80840    1.317610    0.990350   3.3766   77.45 -0.2444  0.0006  0.2450  1175.3615  0.124646 -400.754893 -400.746656 -400.745712 -400.788525  30.778 -1679.928189 -1688.980634 -1697.870554 -1571.526009
45726    gdb_45727               O=C1CC=CC(O1)C#C       2.63643    1.435190    1.114140   4.1620   72.84 -0.2624 -0.0126  0.2498  1091.9300  0.111628 -420.625211 -420.617119 -420.616174 -420.659042  29.766 -1610.822506 -1619.077386 -1627.373683 -1509.282764
45727    gdb_45728               O=C1CC=CC(O1)C#N       2.66103    1.441210    1.118240   4.7889   67.71 -0.2821 -0.0337  0.2484  1066.1079  0.101223 -436.728996 -436.721271 -436.720326 -436.762460  27.782 -1527.344356 -1534.940352 -1542.643653 -1431.951693
45728    gdb_45729               O=C1NC=CC(N1)C#C       2.78256    1.392170    1.074510   3.0423   73.62 -0.2218 -0.0025  0.2194  1104.5044  0.113856 -416.821190 -416.813110 -416.812166 -416.854324  30.400 -1572.925982 -1581.187766 -1589.484690 -1470.588677
45729    gdb_45730               O=C1NC=CC(O1)C#C       2.65851    1.511960    1.172180   4.3217   69.76 -0.2342 -0.0152  0.2190  1039.2181  0.101049 -436.692228 -436.684432 -436.683487 -436.725015  29.129 -1504.272105 -1511.823548 -1519.526849 -1408.454618
45730    gdb_45731                N=C1NC=NC11CCC1       2.83448    1.629620    1.235640   3.1489   78.89 -0.2276 -0.0064  0.2212  1040.2194  0.149963 -398.145998 -398.138182 -398.137238 -398.178417  30.193 -1764.132367 -1775.225471 -1785.301383 -1641.237867
45731    gdb_45732                N=C1NC=NC11COC1       2.92447    1.630160    1.233030   5.1884   71.28 -0.2395 -0.0201  0.2194   999.0996  0.126170 -434.061639 -434.054023 -434.053079 -434.094193  28.344 -1574.863102 -1584.303975 -1593.193895 -1465.168254
45732    gdb_45733              C1CC2(C1)C=CCC2=O       2.77800    1.543460    1.184780   2.4333   81.38 -0.2368 -0.0196  0.2172  1092.6933  0.160018 -385.913548 -385.905596 -385.904652 -385.946394  30.754 -1927.747181 -1939.644752 -1950.313660 -1799.103444
45733    gdb_45734                O=C1CC=CC11CCO1       2.86827    1.627430    1.239830   2.8248   74.30 -0.2283 -0.0357  0.1926  1028.1647  0.136146 -421.833228 -421.825458 -421.824514 -421.866248  29.116 -1741.012425 -1751.246470 -1760.729386 -1625.592812
45734    gdb_45735              C1C=CC2(C1=O)COC2       2.88447    1.541750    1.184150   3.4125   73.72 -0.2475 -0.0311  0.2163  1050.2349  0.136185 -421.830251 -421.822471 -421.821527 -421.863351  28.934 -1739.144331 -1749.372100 -1758.855016 -1623.774919
45735    gdb_45736              C1CC2(C1)C=CNC2=O       2.84120    1.585290    1.211560   2.9890   77.62 -0.2132 -0.0067  0.2065  1053.0945  0.149313 -401.985055 -401.977230 -401.976286 -402.017477  30.344 -1824.014296 -1835.102380 -1845.178292 -1701.481868
45736    gdb_45737                O=C1NC=CC11CCO1       2.92103    1.679320    1.268840   3.3184   70.44 -0.2239 -0.0292  0.1947   988.9477  0.125216 -437.902785 -437.895103 -437.894159 -437.935334  28.822 -1636.055898 -1645.455982 -1654.345902 -1526.718102
45737    gdb_45738              C1C2(CO1)C=CNC2=O       2.94181    1.586490    1.211080   4.2568   70.04 -0.2248 -0.0204  0.2044  1010.8042  0.125439 -437.901619 -437.893955 -437.893011 -437.934272  28.548 -1635.324222 -1644.735602 -1653.625522 -1526.051687
45738    gdb_45739            C1CC2(C1)C(=O)NC=N2       2.86589    1.689450    1.276880   2.1609   73.42 -0.2434 -0.0207  0.2228   999.1481  0.138156 -418.049323 -418.041781 -418.040837 -418.081477  28.934 -1715.738873 -1726.115362 -1735.598278 -1599.415647
45739    gdb_45740            C1C2(CO1)C(=O)NC=N2       2.95193    1.632830    1.239480   4.0841   66.11 -0.2533 -0.0341  0.2193   979.7100  0.114231 -453.964235 -453.956856 -453.955912 -453.996601  27.140 -1526.012154 -1534.713194 -1543.010118 -1422.936898
45740    gdb_45741            C1CC2(C1)C(=O)OC=N2       2.93523    1.676960    1.283540   1.7590   68.89 -0.2701 -0.0320  0.2380   982.3678  0.125780 -437.925312 -437.918057 -437.917113 -437.957268  27.562 -1650.191793 -1659.859824 -1668.749744 -1540.481884
45741    gdb_45742            C1C2(CN1)C(=O)OC=N2       2.98646    1.648950    1.266340   2.8425   65.51 -0.2390 -0.0369  0.2021   971.4436  0.114449 -453.959603 -453.952408 -453.951463 -453.991674  26.757 -1523.105533 -1531.922034 -1540.218330 -1419.845162
45742    gdb_45743            C1C2(CO1)C(=O)OC=N2       3.03509    1.618030    1.245610   2.2399   61.72 -0.2676 -0.0466  0.2210   962.7159  0.101768 -473.839062 -473.831952 -473.831008 -473.871268  25.805 -1459.735909 -1467.717196 -1475.421124 -1363.297815
45743    gdb_45744                N=C1CN=CN1C1CC1       3.06985    1.343740    1.016810   1.1421   80.07 -0.2141 -0.0049  0.2092  1181.5067  0.149509 -398.133716 -398.125704 -398.124760 -398.167408  30.133 -1756.425301 -1767.395414 -1777.471326 -1634.329620
45744    gdb_45745                N=C1NC=NC1C1CC1       3.00115    1.377800    0.998420   3.2235   78.72 -0.2305 -0.0041  0.2264  1177.2894  0.149395 -398.136191 -398.128008 -398.127064 -398.169664  30.746 -1757.978386 -1768.841194 -1778.917106 -1635.745281
45745    gdb_45746                N=C1NC=NC1C1CN1       2.94347    1.444550    1.114500   4.2609   74.73 -0.2369 -0.0155  0.2214  1094.1453  0.138667 -414.178119 -414.170275 -414.169331 -414.210970  29.457 -1635.684412 -1645.870766 -1655.353682 -1519.438370
45746    gdb_45747                N=C1NC=NC1C1CO1       2.84896    1.541470    1.187040   2.8159   71.00 -0.2366 -0.0101  0.2265  1040.1095  0.125720 -434.059041 -434.051264 -434.050320 -434.091905  28.764 -1573.232834 -1582.572678 -1591.462598 -1463.732513
45747    gdb_45748                O=C1CC=CC1C1CC1       2.97231    1.308310    0.963960   2.3925   81.28 -0.2336 -0.0167  0.2170  1232.5013  0.159379 -385.906317 -385.898030 -385.897086 -385.940175  31.354 -1923.209663 -1934.897019 -1945.565927 -1795.200965
45748    gdb_45749                O=C1CC=CC1C1CN1       2.73506    1.420930    1.101530   3.5767   76.84 -0.2394 -0.0224  0.2169  1129.8287  0.148501 -401.945522 -401.937538 -401.936594 -401.978804  30.166 -1799.206982 -1810.195293 -1820.271205 -1677.214213
45749    gdb_45750                O=C1CC=CC1C1CO1       2.79705    1.417270    1.089930   2.8750   73.36 -0.2442 -0.0218  0.2224  1120.1062  0.135489 -421.827475 -421.819502 -421.818557 -421.861152  29.479 -1737.402366 -1747.509026 -1756.991315 -1622.395027
45750    gdb_45751                O=C1CC=CC1N1CC1       3.01890    1.403750    1.012710   2.3872   78.30 -0.2333 -0.0230  0.2103  1167.4217  0.147484 -401.937946 -401.929859 -401.928915 -401.971466  30.367 -1794.452974 -1805.376651 -1815.452563 -1672.609552
45751    gdb_45752                C1CC1N2C=CCC2=O       3.07713    1.336250    1.013320   3.1223   79.64 -0.2038 -0.0014  0.2024  1185.4991  0.148278 -401.975707 -401.967684 -401.966739 -402.008864  30.611 -1818.148342 -1829.112179 -1839.187463 -1696.077133
45752    gdb_45753                C1CC1N2C=NCC2=O       3.10089    1.341350    1.018780   2.7560   74.97 -0.2356 -0.0168  0.2189  1162.8265  0.137204 -418.036227 -418.028394 -418.027450 -418.069463  29.189 -1707.521015 -1717.714899 -1727.197815 -1591.876754
45753    gdb_45754                O=C1NC=CC1C1CC1       3.03717    1.343220    0.982930   3.0151   77.58 -0.2150 -0.0020  0.2130  1190.0343  0.148655 -401.978221 -401.970074 -401.969129 -402.011547  30.944 -1819.725899 -1830.611925 -1840.687210 -1697.760740
45754    gdb_45755                O=C1NC=CC1C1CN1       3.06912    1.346510    0.985360   3.2268   73.91 -0.2223 -0.0102  0.2122  1163.5245  0.137585 -418.017562 -418.009597 -418.008653 -418.050742  29.898 -1695.808560 -1705.919612 -1715.402528 -1580.129158
45755    gdb_45756                O=C1NC=CC1C1CO1       3.10344    1.345690    0.984890   2.9298   70.26 -0.2233 -0.0104  0.2129  1145.5641  0.124754 -437.900409 -437.892524 -437.891580 -437.933670  29.144 -1634.564936 -1643.837637 -1652.727557 -1525.673927
45756    gdb_45757                O=C1NC=CC1N1CC1       3.08521    1.442500    1.032480   2.7924   74.63 -0.2201 -0.0104  0.2096  1126.3148  0.136749 -418.008871 -418.000935 -417.999991 -418.041797  29.956 -1690.354879 -1700.484129 -1709.967045 -1574.516090
45757    gdb_45758                O=C1NC=NC1C1CC1       3.03895    1.378750    1.001910   2.2246   73.55 -0.2420 -0.0166  0.2254  1157.3066  0.137481 -418.040174 -418.032272 -418.031328 -418.073380  29.518 -1709.997793 -1720.148379 -1729.631295 -1594.334707
45758    gdb_45759                O=C1NC=NC1C1CN1       2.97824    1.438020    1.114720   3.5587   69.45 -0.2424 -0.0283  0.2141  1076.3179  0.126640 -434.081393 -434.073788 -434.072844 -434.114075  28.280 -1587.258915 -1596.706691 -1605.596611 -1477.644388
45759    gdb_45760                O=C1NC=NC1C1CO1       2.88563    1.534780    1.184550   2.3220   65.77 -0.2510 -0.0232  0.2278  1023.1882  0.113725 -453.962199 -453.954676 -453.953732 -453.994872  27.564 -1524.734546 -1533.345224 -1541.642148 -1421.851935
45760    gdb_45761                O=C1OC=NC1C1CC1       3.12874    1.366900    1.005170   1.7027   69.09 -0.2683 -0.0283  0.2400  1140.0021  0.125114 -437.916147 -437.908524 -437.907580 -437.949156  28.152 -1644.440673 -1653.877781 -1662.767701 -1535.391531
45761    gdb_45762                O=C1OC=NC1C1CN1       3.06495    1.430460    1.123510   2.7204   65.02 -0.2552 -0.0395  0.2157  1056.7612  0.114185 -453.956043 -453.948698 -453.947754 -453.988560  26.969 -1520.871600 -1529.593976 -1537.890900 -1417.891098
45762    gdb_45763                 N=C1CN=CN1CC#C       3.13018    1.235150    0.933250   0.7485   77.81 -0.2267 -0.0070  0.2197  1216.5825  0.124670 -396.912891 -396.904477 -396.903533 -396.947245  30.538 -1618.198246 -1627.138995 -1636.028915 -1509.888938
45763    gdb_45764                 N=C1CN=CN1CC#N       3.02557    1.243310    0.970480   3.3115   72.66 -0.2443 -0.0217  0.2226  1174.8061  0.114278 -413.017734 -413.009702 -413.008758 -413.051833  28.525 -1535.384001 -1543.675278 -1551.972202 -1433.292052
45764    gdb_45765                 N=C1NC=NC1CC#C       3.38355    1.143190    0.890450   3.9853   77.79 -0.2371 -0.0114  0.2257  1253.2890  0.124543 -396.916558 -396.908113 -396.907168 -396.950124  31.225 -1620.499322 -1629.420617 -1638.309910 -1511.695536
45765    gdb_45766                 N=C1NC=NC1CC#N       3.39387    1.146080    0.891390   7.2603   72.44 -0.2522 -0.0259  0.2263  1224.1750  0.114389 -413.024850 -413.016810 -413.015866 -413.058210  29.045 -1539.849355 -1548.135612 -1556.432536 -1437.293677
45766    gdb_45767                 O=C1CC=CC1CC#C       3.22585    1.115420    0.862900   2.3377   80.00 -0.2451 -0.0250  0.2201  1301.4894  0.134510 -384.687492 -384.678918 -384.677974 -384.721435  31.846 -1786.237626 -1795.967781 -1805.450697 -1671.653228
45767    gdb_45768                 O=C1CC=CC1CC#N       3.23947    1.116210    0.863030   3.8063   74.76 -0.2620 -0.0393  0.2226  1273.3674  0.124260 -400.795418 -400.787219 -400.786275 -400.829205  29.736 -1705.357991 -1714.434282 -1723.324202 -1597.053076
45768    gdb_45769                 C#CCN1C=CCC1=O       3.04797    1.230980    0.953050   2.9673   77.11 -0.2154 -0.0045  0.2109  1211.7332  0.123457 -400.754740 -400.746321 -400.745377 -400.788615  30.988 -1679.832180 -1688.770419 -1697.660339 -1571.582485
45769    gdb_45770               C1C=CN(C1=O)CC#N       3.04154    1.236400    0.963970   3.8530   72.15 -0.2317 -0.0190  0.2126  1180.3708  0.113078 -416.860251 -416.852206 -416.851262 -416.893880  28.949 -1597.437111 -1605.720857 -1614.017781 -1495.410423
45770    gdb_45771                 C#CCN1C=NCC1=O       3.07504    1.238820    0.956610   2.3506   72.55 -0.2514 -0.0198  0.2316  1188.5209  0.112407 -416.814646 -416.806437 -416.805493 -416.848475  29.570 -1568.819563 -1577.000398 -1585.297322 -1466.918377
45771    gdb_45772             C1C(=O)N(C=N1)CC#N       3.06909    1.239530    0.967730   2.7325   67.71 -0.2690 -0.0348  0.2342  1158.6538  0.101939 -432.918590 -432.910743 -432.909799 -432.952184  27.590 -1485.441187 -1492.960000 -1500.663928 -1389.769910
45772    gdb_45773                 O=C1NC=CC1CC#C       3.44845    1.215650    0.938620   3.5865   75.97 -0.2204 -0.0089  0.2115  1199.0937  0.123596 -400.755758 -400.747250 -400.746306 -400.789481  31.537 -1680.470985 -1689.353374 -1698.243294 -1572.125908
45773    gdb_45774                 O=C1NC=CC1CC#N       3.50508    1.214160    0.939880   6.9757   70.87 -0.2348 -0.0236  0.2112  1172.2164  0.113461 -416.863593 -416.855503 -416.854559 -416.897028  29.358 -1599.534246 -1607.789755 -1616.086679 -1497.385821
45774    gdb_45775                 O=C1NC=NC1CC#C       3.42788    1.137490    0.890020   2.8231   72.39 -0.2518 -0.0245  0.2274  1235.5164  0.112562 -416.819628 -416.811433 -416.810489 -416.853011  30.015 -1571.945813 -1580.135433 -1588.432357 -1469.764757
45775    gdb_45776                 O=C1NC=NC1CC#N       3.43976    1.139390    0.890580   5.6928   67.15 -0.2678 -0.0396  0.2283  1207.0302  0.102368 -432.926993 -432.919190 -432.918246 -432.960188  27.861 -1490.714145 -1498.260569 -1505.964497 -1394.792492
45776    gdb_45777                 O=C1OC=NC1CC#C       3.55195    1.130710    0.894050   1.4495   67.83 -0.2718 -0.0366  0.2352  1215.8114  0.100171 -436.694572 -436.686645 -436.685701 -436.727787  28.649 -1505.742986 -1513.212226 -1520.916154 -1410.194073
45777    gdb_45778              N=C1CC=CC2(CC2)O1       2.86402    1.515030    1.091300   3.3885   81.64 -0.2327  0.0101  0.2429  1122.0970  0.148336 -401.950213 -401.942297 -401.941353 -401.983532  30.632 -1802.150627 -1813.181608 -1823.257520 -1680.181075
45778    gdb_45779              C1CC12CC(=O)NC=C2       2.97959    1.410290    1.073270   3.0292   79.84 -0.2096 -0.0038  0.2058  1129.5855  0.149533 -401.989028 -401.981291 -401.980347 -402.021291  30.687 -1826.507389 -1837.650694 -1847.726606 -1703.875188
45779    gdb_45780              C1CC12CC(=O)NC=N2       3.09801    1.436070    1.105210   1.3448   75.83 -0.2378 -0.0205  0.2173  1090.5045  0.138062 -418.049174 -418.041672 -418.040727 -418.081282  29.416 -1715.645374 -1726.046963 -1735.529252 -1599.293283
45780    gdb_45781              C1CC12CC(=O)OC=N2       3.14673    1.453020    1.126160   2.3689   71.20 -0.2586 -0.0280  0.2307  1063.4025  0.125196 -437.920473 -437.913128 -437.912184 -437.952522  28.377 -1647.155277 -1656.766832 -1665.656752 -1537.503727
45781    gdb_45782              O=C1CC2(CN2)C=CN1       3.02747    1.409790    1.069660   1.6222   76.16 -0.2167 -0.0109  0.2058  1108.4792  0.138352 -418.030117 -418.022567 -418.021623 -418.062243  29.699 -1703.686935 -1714.058404 -1723.541320 -1587.346139
45782    gdb_45783              O=C1CC2(CO2)C=CN1       3.12680    1.383050    1.049330   2.8811   72.61 -0.2238 -0.0193  0.2045  1103.3030  0.125438 -437.913379 -437.905885 -437.904941 -437.945595  29.040 -1642.703728 -1652.221784 -1661.111704 -1533.156972
45783    gdb_45784              C1CC12CC(=O)CC=C2       2.77239    1.432710    1.075400   2.7030   82.54 -0.2280 -0.0112  0.2168  1151.7529  0.159938 -385.914743 -385.906775 -385.905830 -385.947479  31.338 -1928.497054 -1940.384585 -1951.052865 -1799.784291
45784    gdb_45785              C1CC12C=CCC(=O)N2       2.93334    1.421400    1.043160   3.7116   80.93 -0.2255  0.0126  0.2381  1150.3641  0.149042 -401.984062 -401.976178 -401.975234 -402.016851  30.845 -1823.391179 -1834.442240 -1844.518152 -1701.089048
45785    gdb_45786              C1CC12C=CCC(=O)O2       2.90844    1.493170    1.077760   4.0207   77.00 -0.2419  0.0045  0.2465  1110.7549  0.136091 -421.857244 -421.849470 -421.848526 -421.890366  29.755 -1756.082681 -1766.314216 -1775.797132 -1640.727075
45786    gdb_45787              O=C1CC=CC2(CN2)C1       2.86065    1.410170    1.063080   3.1760   79.44 -0.2336 -0.0156  0.2181  1137.8044  0.148781 -401.956414 -401.948627 -401.947683 -401.989033  30.359 -1806.041811 -1817.153740 -1827.229652 -1683.633002
45787    gdb_45788              O=C1CC=CC2(CO2)C1       2.88136    1.415810    1.062410   1.9147   75.11 -0.2464 -0.0226  0.2238  1118.9525  0.135951 -421.839165 -421.831476 -421.830531 -421.871721  29.655 -1744.737946 -1755.022819 -1764.505107 -1629.027169
45788    gdb_45789              C1CC12C=CNC(=O)N2       3.12356    1.423520    1.061170   3.2230   76.75 -0.1989  0.0135  0.2123  1116.3053  0.137567 -418.048900 -418.040844 -418.039900 -418.082841  30.920 -1715.473437 -1725.527386 -1735.010302 -1600.271569
45789    gdb_45790              C1CC12C=CNC(=O)O2       3.04283    1.530460    1.123950   4.1720   72.69 -0.2168 -0.0006  0.2163  1061.1178  0.125167 -437.922459 -437.914890 -437.913946 -437.954899  29.324 -1648.401510 -1657.872503 -1666.762423 -1538.995315
45790    gdb_45791                O=C1CC=CC2CC1C2       2.50750    1.799410    1.284850   2.8028   79.87 -0.2320 -0.0105  0.2215  1022.2005  0.161582 -385.905251 -385.897817 -385.896873 -385.937258  29.732 -1922.540739 -1934.763359 -1945.432267 -1793.370521
45791    gdb_45792                O=C1CC=CC2CC1O2       2.55480    1.901030    1.363490   2.4034   72.57 -0.2363 -0.0209  0.2155   957.8975  0.137614 -421.829864 -421.822772 -421.821828 -421.861382  28.126 -1738.901485 -1749.560980 -1759.043896 -1622.539354
45792    gdb_45793                O=C1NC=CC2CC1C2       2.66475    1.816040    1.298160   2.8793   77.84 -0.2138 -0.0088  0.2050   991.7915  0.151640 -401.982668 -401.975599 -401.974655 -402.013986  28.725 -1822.516432 -1834.078913 -1844.154825 -1699.291234
45793    gdb_45794                O=C1NC=CC2CC1O2       2.74778    1.877690    1.333450   3.2524   70.68 -0.2260 -0.0297  0.1962   943.3942  0.127433 -437.903587 -437.896758 -437.895814 -437.934727  27.263 -1636.559160 -1646.494510 -1655.384430 -1526.337204
45794    gdb_45795                O=C1OC=NC2CC1C2       2.78447    1.862310    1.351040   2.7327   69.30 -0.2576 -0.0312  0.2264   935.9274  0.126731 -437.909723 -437.902854 -437.901910 -437.941102  26.835 -1640.409555 -1650.319805 -1659.209725 -1530.337574
45795    gdb_45796                N=C1CC=CC2CC2O1       2.71041    1.651930    1.204330   3.1674   79.01 -0.2334  0.0018  0.2351  1050.9583  0.149660 -401.936208 -401.928600 -401.927656 -401.968575  29.960 -1793.362364 -1804.586617 -1814.662529 -1670.795423
45796    gdb_45797                N=C1NC=NC2CC2O1       2.96477    1.704570    1.163760   2.4239   74.02 -0.2388 -0.0097  0.2292  1016.7403  0.126691 -434.054821 -434.047551 -434.046607 -434.086736  28.304 -1570.584746 -1580.242737 -1589.132657 -1460.488919
45797    gdb_45798                O=C1CC2CC2C=CN1       2.60317    1.706470    1.236960   3.0215   78.44 -0.2119 -0.0036  0.2083  1029.9950  0.150719 -401.980879 -401.973385 -401.972440 -402.012819  29.790 -1821.393818 -1832.689608 -1842.764892 -1698.558931
45798    gdb_45799                O=C1CC2CC2N=CO1       2.70295    1.792480    1.321320   2.6577   69.51 -0.2586 -0.0250  0.2336   957.7154  0.125878 -437.905832 -437.898612 -437.897668 -437.937630  27.870 -1637.967917 -1647.657911 -1656.547831 -1528.158863
45799    gdb_45800                O=C1CC2NC2C=CN1       2.85294    1.569090    1.095480   2.8103   75.66 -0.2261 -0.0088  0.2173  1071.8754  0.139344 -418.023485 -418.016170 -418.015226 -418.055268  28.898 -1699.525295 -1710.044229 -1719.527145 -1582.969264
45800    gdb_45801                O=C1CC2OC2C=CN1       2.87433    1.577260    1.100830   2.6006   71.65 -0.2369 -0.0195  0.2174  1050.2907  0.126508 -437.906254 -437.899026 -437.898081 -437.938016  28.171 -1638.232726 -1647.917700 -1656.806993 -1528.401081
45801    gdb_45802                O=C1CC=CC2CC2C1       2.27849    1.799920    1.244550   2.6341   81.10 -0.2329 -0.0156  0.2173  1056.5339  0.161174 -385.904771 -385.896903 -385.895959 -385.938028  30.499 -1922.239535 -1934.189816 -1944.858724 -1793.853703
45802    gdb_45803                O=C1CC=CC2CC2N1       2.72663    1.597830    1.176910   3.6575   77.80 -0.2243  0.0044  0.2288  1061.9521  0.150306 -401.968143 -401.960516 -401.959572 -402.000292  30.202 -1813.401864 -1824.614194 -1834.690106 -1690.698126
45803    gdb_45804                O=C1CC=CC2CC2O1       2.74033    1.646850    1.207250   4.1703   73.88 -0.2374 -0.0050  0.2324  1030.7201  0.137345 -421.837411 -421.829949 -421.829005 -421.869517  29.109 -1743.637295 -1754.064613 -1763.547529 -1627.644139
45804    gdb_45805                O=C1CC=CC2CN2C1       2.81156    1.578660    1.118440   3.1905   77.45 -0.2277 -0.0223  0.2054  1079.0373  0.148756 -401.937015 -401.929432 -401.928488 -401.969121  29.872 -1793.868763 -1805.108705 -1815.184617 -1671.138043
45805    gdb_45806                O=C1CC=CC2NC2C1       2.61828    1.668690    1.234010   3.6846   76.95 -0.2293 -0.0060  0.2234  1034.6108  0.149464 -401.947512 -401.939891 -401.938947 -401.980033  29.900 -1800.455725 -1811.671821 -1821.747733 -1677.985421
45806    gdb_45807                O=C1CC=CC2OC2C1       2.70201    1.662310    1.239740   3.2508   73.27 -0.2384 -0.0179  0.2205  1014.4411  0.136641 -421.831400 -421.823904 -421.822960 -421.863767  29.127 -1739.865339 -1750.271321 -1759.754237 -1624.035963
45807    gdb_45808                O=C1CN2CC2C=CN1       2.65860    1.742490    1.241290   3.2861   75.43 -0.2104 -0.0162  0.1942  1005.2417  0.138684 -418.012120 -418.004683 -418.003739 -418.044098  29.045 -1692.393656 -1702.836033 -1712.318949 -1575.959988
45808    gdb_45809                O=C1NC2CC2N=CO1       3.07112    1.643610    1.147710   3.4389   67.65 -0.2552 -0.0096  0.2457  1007.3484  0.114738 -453.965311 -453.958157 -453.957213 -453.997289  27.232 -1526.687354 -1535.529583 -1543.826507 -1423.368625
45809    gdb_45810                O=C1NC=CC2CC2N1       2.89437    1.594190    1.093600   2.9611   76.33 -0.2129  0.0157  0.2287  1074.1718  0.139909 -418.041908 -418.034553 -418.033609 -418.073781  29.062 -1711.085894 -1721.579727 -1731.062643 -1594.586338
45810    gdb_45811                O=C1NC=CC2CC2O1       2.81087    1.740540    1.248720   3.9145   71.26 -0.2171 -0.0064  0.2107   986.0077  0.126318 -437.906092 -437.898717 -437.897772 -437.938406  28.421 -1638.131070 -1647.723800 -1656.613092 -1528.645809
45811    gdb_45812                O=C1NC=NC2CC2N1       2.95405    1.625290    1.116480   1.6325   72.42 -0.2395 -0.0012  0.2383  1040.4173  0.128206 -434.097425 -434.090227 -434.089283 -434.129271  28.013 -1597.319139 -1607.022311 -1615.912231 -1487.180015
45812    gdb_45813                O=C1NC=NC2CC2O1       2.99822    1.679340    1.148100   2.2795   68.55 -0.2523 -0.0164  0.2359  1005.7802  0.114945 -453.965479 -453.958397 -453.957452 -453.997341  27.040 -1526.792775 -1535.680185 -1543.976482 -1423.401255
45813    gdb_45814                O=C1OC=NC2CC2O1       3.10474    1.708110    1.185190   3.1620   63.72 -0.2640 -0.0243  0.2396   970.9989  0.101497 -473.832658 -473.825630 -473.824686 -473.864708  26.257 -1455.717341 -1463.750084 -1471.454012 -1359.181356
45814    gdb_45815                N=C1NC=NC2COC12       2.62914    1.909810    1.265550   2.7647   72.82 -0.2417 -0.0225  0.2192   970.8712  0.127710 -434.061855 -434.054761 -434.053817 -434.093721  27.178 -1574.998644 -1584.767077 -1593.656997 -1464.872070
45815    gdb_45816                O=C1CC=CC2CCC12       2.48944    1.715130    1.208820   2.8858   80.65 -0.2306 -0.0143  0.2163  1063.9946  0.161338 -385.914076 -385.906479 -385.905535 -385.946446  29.823 -1928.078506 -1940.198842 -1950.867750 -1799.136074
45816    gdb_45817                O=C1CC=CC2CCN12       2.36735    2.015590    1.179580   3.7523   78.14 -0.2322  0.0081  0.2402  1036.2161  0.150357 -401.980243 -401.972873 -401.971929 -402.012198  28.727 -1820.994722 -1832.368323 -1842.444235 -1698.169248
45817    gdb_45818                O=C1CC=CC2COC12       2.50524    1.808830    1.292920   3.4018   73.31 -0.2346 -0.0302  0.2044   995.4301  0.137506 -421.830826 -421.823478 -421.822534 -421.863035  28.095 -1739.505149 -1750.004002 -1759.486918 -1623.576626
45818    gdb_45819                O=C1CC=CC2OCC12       2.39034    1.942490    1.194520   2.6887   73.13 -0.2432 -0.0221  0.2211  1015.8871  0.137162 -421.833660 -421.826250 -421.825305 -421.866206  28.161 -1741.283509 -1751.743457 -1761.225745 -1625.566457
45819    gdb_45820                O=C1CN=CN2CCC12       2.46472    1.953510    1.191530   3.2556   74.03 -0.2146 -0.0258  0.1888  1013.5356  0.138062 -418.012153 -418.004685 -418.003741 -418.044738  28.023 -1692.414363 -1702.837288 -1712.320204 -1576.361594
45820    gdb_45821                O=C1NC=CC2CCC12       2.59077    1.770030    1.199290   2.9644   77.97 -0.2145 -0.0073  0.2073  1037.3181  0.150954 -401.989219 -401.981855 -401.980911 -402.021176  29.094 -1826.627243 -1838.004609 -1848.080521 -1703.803024
45821    gdb_45822                O=C1NC=CC2CCN12       2.45985    2.041990    1.194360   3.4381   74.62 -0.2128  0.0097  0.2225  1005.4215  0.139547 -418.043758 -418.036532 -418.035588 -418.075536  28.179 -1712.246785 -1722.821567 -1732.304483 -1595.687616
45822    gdb_45823                O=C1NC=CC2COC12       2.53176    1.911470    1.226830   4.2182   71.12 -0.2235 -0.0223  0.2013   986.9942  0.126980 -437.904575 -437.897372 -437.896428 -437.936787  27.391 -1637.179139 -1646.879800 -1655.769720 -1527.629872
45823    gdb_45824                O=C1NC=CC2OCC12       2.54373    1.880300    1.205260   2.3530   70.44 -0.2290 -0.0239  0.2052   991.6256  0.126982 -437.909131 -437.901881 -437.900937 -437.941843  27.367 -1640.038070 -1649.709238 -1658.599158 -1530.802558
45824    gdb_45825                O=C1NC=NC2CCC12       2.33703    2.062800    1.235890   1.0306   73.37 -0.2494 -0.0245  0.2249   992.1147  0.139403 -418.048297 -418.041099 -418.040155 -418.080394  27.862 -1715.095049 -1725.687401 -1735.170317 -1598.736055
45825    gdb_45826                O=C1NC=NC2CNC12       2.66108    1.864200    1.239740   1.0697   70.63 -0.2334 -0.0252  0.2082   977.9473  0.128227 -434.085569 -434.078541 -434.077597 -434.117278  27.100 -1589.879393 -1599.689241 -1608.579161 -1479.654299
45826    gdb_45827                O=C1NC=NC2COC12       2.59224    1.945540    1.253470   2.5445   66.93 -0.2515 -0.0374  0.2141   954.4301  0.115497 -453.963206 -453.956197 -453.955253 -453.995349  26.176 -1525.366447 -1534.299666 -1542.596590 -1422.151257
45827    gdb_45828                O=C1OC=NC2CCC12       2.73181    1.800670    1.248490   2.5591   69.44 -0.2707 -0.0306  0.2402   980.3079  0.126557 -437.919081 -437.912063 -437.911118 -437.950883  26.906 -1646.281784 -1656.098535 -1664.987827 -1536.475239
45828    gdb_45829                O=C1OC=NC2CNC12       2.75543    1.858290    1.269290   2.9245   66.06 -0.2472 -0.0341  0.2131   951.6712  0.115311 -453.955644 -453.948773 -453.947829 -453.987283  26.101 -1520.621224 -1529.641039 -1537.937963 -1417.089770
45829    gdb_45830                O=C1OC=NC2COC12       2.70215    1.928010    1.282500   2.9786   62.47 -0.2712 -0.0475  0.2237   929.0126  0.102557 -473.832158 -473.825324 -473.824380 -473.864096  25.202 -1455.403587 -1463.558066 -1471.261994 -1358.797321
45830    gdb_45831                C1C=CC=CC=CC1=O       2.67075    1.588980    1.085520   3.5834   88.03 -0.2255 -0.0695  0.1560  1093.4745  0.138000 -384.722576 -384.715099 -384.714155 -384.754541  29.150 -1808.253152 -1818.671684 -1828.154600 -1692.427541
45831    gdb_45832              C1=CC=CNC(=O)C=C1       2.65185    1.623690    1.105790   3.1925   82.37 -0.2243 -0.0575  0.1668  1071.1510  0.126502 -400.783963 -400.776385 -400.775441 -400.816219  28.965 -1698.169876 -1707.635849 -1716.525769 -1588.904244
45832    gdb_45833               N=C1CC=CCC(=O)N1       2.21737    1.701440    1.062070   1.4996   76.81 -0.2457 -0.0206  0.2251  1117.1126  0.137914 -418.052293 -418.044251 -418.043307 -418.085594  30.151 -1717.602575 -1727.665309 -1737.148225 -1601.999102
45833    gdb_45834               N=C1CC=CCC(=O)O1       2.31580    1.762100    1.074420   3.3493   72.60 -0.2644 -0.0288  0.2357  1079.8874  0.124997 -437.925886 -437.918093 -437.917149 -437.958999  29.176 -1650.551983 -1659.882414 -1668.772334 -1541.568102
45834    gdb_45835               N=C1CC=CNC(=O)N1       2.39609    1.715180    1.058310   2.3189   74.53 -0.2344 -0.0034  0.2310  1085.9126  0.127758 -434.125573 -434.117941 -434.116997 -434.157941  29.233 -1614.982263 -1624.413096 -1633.303016 -1505.170698
45835    gdb_45836               N=C1CC=CNC(=O)O1       2.40464    1.792990    1.119780   3.9357   70.38 -0.2445 -0.0121  0.2324  1037.4523  0.114350 -453.996325 -453.988740 -453.987796 -454.028930  28.422 -1546.148918 -1554.720691 -1563.017615 -1443.223637
45836    gdb_45837               N=C1CN=CNC(=O)N1       2.43086    1.749400    1.069290   1.7098   70.72 -0.2623 -0.0234  0.2389  1057.4642  0.116281 -450.180015 -450.172571 -450.171627 -450.212284  27.996 -1500.540936 -1509.200561 -1517.497485 -1397.044622
45837    gdb_45838               N=C1CN=CNC(=O)O1       2.43719    1.816370    1.118470   2.6953   66.59 -0.2736 -0.0320  0.2416  1016.5567  0.102933 -470.049854 -470.042422 -470.041477 -470.082523  27.181 -1431.134676 -1438.913278 -1446.616578 -1334.626929
45838    gdb_45839               N=C1CN=COC(=O)N1       2.50574    1.764950    1.096280   0.5118   66.12 -0.2761 -0.0268  0.2492  1025.9302  0.102966 -470.047415 -470.040027 -470.039083 -470.079798  27.206 -1429.604181 -1437.410393 -1445.114321 -1332.916967
45839    gdb_45840               N=C1CN=COC(=O)O1       2.48662    1.863890    1.171780   1.3941   61.75 -0.2898 -0.0376  0.2522   974.7554  0.089641 -489.916760 -489.909458 -489.908514 -489.949295  26.343 -1359.887932 -1366.859557 -1373.970489 -1270.033663
45840    gdb_45841               N=C1NC=CCC(=O)N1       2.36653    1.738820    1.062410   4.7626   75.08 -0.2209 -0.0012  0.2197  1083.8767  0.127318 -434.119140 -434.111400 -434.110456 -434.151639  29.604 -1610.945497 -1620.308559 -1629.198479 -1501.216136
45841    gdb_45842               N=C1NC=CNC(=O)N1       2.41200    1.782240    1.047090   5.1243   72.63 -0.2075 -0.0097  0.1978  1068.7212  0.116409 -450.183046 -450.175325 -450.174381 -450.215639  29.222 -1502.442916 -1510.928720 -1519.225644 -1399.149915
45842    gdb_45843               N=C1NC=NCC(=O)N1       2.39451    1.771530    1.069360   4.5405   71.23 -0.2446 -0.0223  0.2222  1058.1993  0.115894 -450.173572 -450.166016 -450.165072 -450.206008  28.334 -1496.497896 -1505.087239 -1513.384163 -1393.106376
45843    gdb_45844               C1C=CCC(=O)CC1=O       2.30075    1.646630    1.091700   3.6751   75.66 -0.2478 -0.0289  0.2190  1096.2145  0.136295 -421.871066 -421.863148 -421.862204 -421.903822  30.068 -1764.756111 -1774.897284 -1784.380200 -1649.170836
45844    gdb_45845               C1C=CCC(=O)NC1=O       2.31293    1.702300    1.047410   3.2320   71.77 -0.2592 -0.0342  0.2250  1093.9644  0.126130 -437.960464 -437.952849 -437.951905 -437.992905  28.926 -1672.249989 -1681.692117 -1690.582037 -1562.844422
45845    gdb_45846               C1C=CNC(=O)CC1=O       2.28559    1.696770    1.066690   4.3916   72.77 -0.2353 -0.0290  0.2063  1084.9671  0.125338 -437.948220 -437.940445 -437.939501 -437.980988  29.469 -1664.566769 -1673.908495 -1682.798415 -1555.366398
45846    gdb_45847               C1C=CNC(=O)NC1=O       2.39425    1.727420    1.060860   3.7965   69.42 -0.2383 -0.0117  0.2267  1065.0273  0.115490 -454.029146 -454.021668 -454.020724 -454.061416  28.255 -1566.744391 -1575.383307 -1583.680231 -1463.608894
45847    gdb_45848               C1C(=O)CN=CNC1=O       2.31017    1.737550    1.079370   3.2605   68.82 -0.2512 -0.0425  0.2087  1055.7468  0.113732 -454.000432 -453.992826 -453.991882 -454.033052  28.341 -1548.726097 -1557.284693 -1565.581617 -1445.810229
45848    gdb_45849             C1C(=O)NC(=O)NC=N1       2.42545    1.763220    1.070480   2.8854   65.57 -0.2613 -0.0318  0.2295  1037.5488  0.103973 -470.082600 -470.075296 -470.074352 -470.114792  27.039 -1451.683086 -1459.542008 -1467.245936 -1354.876017
45849    gdb_45850             C1C(=O)NC(=O)OC=N1       2.49520    1.779710    1.096790   1.3726   61.14 -0.2789 -0.0356  0.2432  1006.7950  0.090638 -489.949683 -489.942425 -489.941481 -489.982007  26.276 -1380.547410 -1387.546646 -1394.657578 -1290.560737
45850    gdb_45851             C1=CNC(=O)NC(=O)N1       2.43864    1.775300    1.049610   4.5994   66.75 -0.2198 -0.0192  0.2006  1047.4798  0.104578 -470.092685 -470.085251 -470.084307 -470.125010  27.841 -1458.011514 -1465.788860 -1473.492788 -1361.287904
45851    gdb_45852                N=C1NC=NCC11CO1       2.55136    1.878530    1.231820   2.7560   72.48 -0.2417 -0.0199  0.2217   990.3569  0.126388 -434.061865 -434.054404 -434.053460 -434.093912  28.671 -1575.004919 -1584.543056 -1593.432976 -1464.991924
45852    gdb_45853                C1CC12CC=CCC2=O       2.50597    1.730750    1.156380   2.6138   80.72 -0.2359 -0.0120  0.2239  1084.3728  0.160094 -385.915921 -385.907884 -385.906939 -385.949207  31.179 -1929.236260 -1941.080492 -1951.748773 -1800.868626
45853    gdb_45854                O=C1CC=CCC11CN1       2.54027    1.734490    1.164900   2.5313   77.43 -0.2516 -0.0265  0.2251  1061.7393  0.149163 -401.959362 -401.951553 -401.950609 -401.992182  30.062 -1807.891707 -1818.989831 -1829.065743 -1685.609028
45854    gdb_45855                O=C1CC=CCC11CO1       2.51375    1.741500    1.165840   3.7535   73.60 -0.2455 -0.0279  0.2176  1049.1075  0.135874 -421.832919 -421.825090 -421.824146 -421.865968  29.609 -1740.818525 -1751.015546 -1760.498462 -1625.417110
45855    gdb_45856              C1CC12C(=O)CN=CN2       2.67642    1.750280    1.173790   3.8472   74.83 -0.2214 -0.0234  0.1980  1033.4261  0.137106 -418.021347 -418.013464 -418.012520 -418.054335  30.014 -1698.183681 -1708.346189 -1717.829105 -1582.383798
45856    gdb_45857              C1CC12C(=O)CN=CO2       2.65919    1.800740    1.180980   1.9069   70.76 -0.2390 -0.0336  0.2054  1013.0216  0.124397 -437.898277 -437.890505 -437.889561 -437.932385  28.755 -1633.227087 -1642.570696 -1651.460616 -1524.867578
45857    gdb_45858                C1CC12CC=CNC2=O       2.53992    1.799220    1.188750   2.8181   78.20 -0.2150 -0.0024  0.2127  1045.1507  0.149917 -401.990779 -401.983085 -401.982141 -402.022972  30.385 -1827.606157 -1838.776445 -1848.852357 -1704.930030
45858    gdb_45859                O=C1NC=CCC11CN1       2.60433    1.804020    1.193470   3.2294   74.79 -0.2222 -0.0124  0.2098  1021.5455  0.138895 -418.034204 -418.026713 -418.025769 -418.066176  29.336 -1706.251564 -1716.660056 -1726.142972 -1589.814132
45859    gdb_45860                O=C1NC=CCC11CO1       2.55823    1.850030    1.204900   3.3283   71.40 -0.2241 -0.0180  0.2061  1003.8812  0.125651 -437.908703 -437.901219 -437.900274 -437.940830  28.854 -1639.769496 -1649.293827 -1658.183120 -1530.166891
45860    gdb_45861                O=C1NC=NCC11CN1       2.64020    1.821720    1.208400   2.1255   70.72 -0.2542 -0.0285  0.2257   994.3072  0.127443 -434.090550 -434.083211 -434.082267 -434.122475  28.129 -1593.005015 -1602.619708 -1611.509628 -1482.915464
45861    gdb_45862                O=C1NC=NCC11CO1       2.60141    1.865920    1.217430   2.0125   67.32 -0.2573 -0.0342  0.2231   977.5447  0.114256 -453.965033 -453.957721 -453.956777 -453.997081  27.597 -1526.512906 -1535.255989 -1543.552913 -1423.238103
45862    gdb_45863                C1CC12CN=COC2=O       2.58891    1.849880    1.227360   2.2774   69.45 -0.2735 -0.0257  0.2478   992.3160  0.125655 -437.919350 -437.911960 -437.911016 -437.951455  28.136 -1646.450584 -1656.033902 -1664.923822 -1536.834174
45863    gdb_45864                O=C1OC=NCC11CN1       2.65458    1.852950    1.230170   1.4059   66.11 -0.2693 -0.0363  0.2331   969.9823  0.114529 -453.960419 -453.953215 -453.952271 -453.992333  27.142 -1523.617580 -1532.428434 -1540.725358 -1420.258690
45864    gdb_45865                O=C1OC=NCC11CO1       2.61392    1.901220    1.242560   2.4223   62.62 -0.2756 -0.0440  0.2316   952.2426  0.101284 -473.833824 -473.826621 -473.825677 -473.865945  26.653 -1456.449017 -1464.371945 -1472.075873 -1359.957585
45865    gdb_45866                 N=C1NC=NCC1C#N       2.05364    1.871650    1.295220   4.7402   72.66 -0.2583 -0.0344  0.2239   999.5301  0.115455 -413.021460 -413.013782 -413.012838 -413.053937  28.453 -1537.722100 -1546.235514 -1554.532438 -1434.612331
45866    gdb_45867                 O=C1CC=CCC1C#C       1.95951    1.734200    1.321500   2.5531   78.81 -0.2396 -0.0226  0.2170  1054.1384  0.135449 -384.687158 -384.678846 -384.677901 -384.720255  31.466 -1786.028038 -1795.922600 -1805.404889 -1670.912767
45867    gdb_45868                 O=C1CC=CCC1C#N       1.97011    1.751930    1.332580   3.5090   73.79 -0.2611 -0.0423  0.2188  1027.9225  0.125133 -400.793844 -400.785894 -400.784950 -400.826755  29.393 -1704.370292 -1713.602832 -1722.492752 -1595.515679
45868    gdb_45869                 O=C1CN=CNC1C#C       2.12470    1.738320    1.262890   3.2211   72.08 -0.2355 -0.0357  0.1999  1023.0589  0.112548 -416.788866 -416.780647 -416.779702 -416.822315  30.095 -1552.642381 -1560.816941 -1569.113237 -1450.502741
45869    gdb_45870                 O=C1CN=CNC1C#N       2.14390    1.745650    1.254330   3.4835   67.14 -0.2545 -0.0566  0.1978  1003.4981  0.102004 -432.892585 -432.884676 -432.883732 -432.925996  28.182 -1469.122816 -1476.602723 -1484.306651 -1373.336704
45870    gdb_45871                 O=C1CN=COC1C#C       2.11963    1.788600    1.299700   1.7066   67.99 -0.2440 -0.0472  0.1968   993.4166  0.099894 -436.662998 -436.655000 -436.654056 -436.696234  28.902 -1485.930017 -1493.354703 -1501.058631 -1390.394282
45871    gdb_45872                 O=C1NC=CCC1C#C       2.03131    1.820630    1.275960   3.0961   76.33 -0.2228 -0.0135  0.2093  1033.0203  0.125006 -400.760454 -400.752379 -400.751435 -400.793139  30.771 -1683.417767 -1692.571868 -1701.461788 -1574.421336
45872    gdb_45873                 O=C1NC=CCC1C#N       2.03698    1.844520    1.281960   4.7761   71.35 -0.2392 -0.0319  0.2073  1008.1969  0.114745 -416.867290 -416.859588 -416.858644 -416.899812  28.653 -1601.854147 -1610.353129 -1618.650053 -1499.132806
45873    gdb_45874                 O=C1NC=NCC1C#C       2.07258    1.848370    1.280810   1.4126   72.29 -0.2574 -0.0299  0.2275  1007.1459  0.113607 -416.817626 -416.809746 -416.808802 -416.850241  29.470 -1570.689540 -1579.076825 -1587.373749 -1468.026558
45874    gdb_45875                 O=C1NC=NCC1C#N       2.08449    1.863390    1.281960   3.9636   67.37 -0.2784 -0.0488  0.2296   984.6432  0.103293 -432.923069 -432.915551 -432.914607 -432.955539  27.393 -1488.251800 -1495.977063 -1503.680991 -1391.875203
45875    gdb_45876                 O=C1OC=NCC1C#C       2.09438    1.867720    1.329000   1.9752   67.70 -0.2719 -0.0376  0.2343   977.2107  0.100757 -436.687824 -436.680097 -436.679153 -436.720394  28.421 -1501.508555 -1509.103297 -1516.807225 -1405.554899
45876    gdb_45877                N=C1NC=NCC2OC12       2.61086    1.800560    1.246950   2.0656   73.58 -0.2443 -0.0218  0.2225   992.4787  0.126892 -434.053884 -434.046472 -434.045528 -434.086091  28.192 -1569.996770 -1579.565655 -1588.455575 -1460.084176
45877    gdb_45878                O=C1CC=CCC2CC12       2.26531    1.897410    1.278930   2.6953   80.00 -0.2415 -0.0142  0.2273  1035.4885  0.160970 -385.904056 -385.896337 -385.895393 -385.936184  30.581 -1921.790866 -1933.834646 -1944.503554 -1792.696577
45878    gdb_45879                O=C1CC=CCC2CN12       2.30474    1.989720    1.271480   3.8795   77.40 -0.2331 -0.0067  0.2264  1008.0971  0.149618 -401.954454 -401.946856 -401.945912 -401.986544  29.561 -1804.811893 -1816.042421 -1826.118333 -1682.071132
45879    gdb_45880                O=C1CC=CCC2NC12       2.23752    1.811210    1.257260   3.0448   77.86 -0.2335 -0.0144  0.2191  1042.3061  0.149778 -401.948814 -401.941172 -401.940228 -401.981149  29.720 -1801.272742 -1812.475660 -1822.551572 -1678.685721
45880    gdb_45881                O=C1CC=CCC2OC12       2.22731    1.966730    1.261450   3.9098   72.53 -0.2456 -0.0261  0.2195  1004.9143  0.136448 -421.822339 -421.814759 -421.813815 -421.854579  29.155 -1734.179480 -1744.532751 -1754.015667 -1618.270410
45881    gdb_45882                O=C1CC=CCN2CC12       2.28264    1.972680    1.289840   1.5275   76.82 -0.2301 -0.0270  0.2031  1007.3418  0.148939 -401.933924 -401.926294 -401.925350 -401.966126  29.716 -1791.929133 -1803.139581 -1813.215493 -1669.258654
45882    gdb_45883                O=C1CN=COC2CC12       2.25357    2.086480    1.293890   3.1663   70.21 -0.2421 -0.0292  0.2129   967.4333  0.125013 -437.880221 -437.872741 -437.871797 -437.912517  28.240 -1621.896784 -1631.423626 -1640.313546 -1512.400229
45883    gdb_45884                O=C1NC=CCC2CC12       2.45346    1.748250    1.197020   3.1176   79.06 -0.2177 -0.0044  0.2133  1051.2957  0.150881 -401.980418 -401.972857 -401.971913 -402.012549  29.747 -1821.104537 -1832.358283 -1842.434195 -1698.389504
45884    gdb_45885                O=C1NC=CCC2CN12       2.37628    2.013240    1.198290   3.4420   75.41 -0.2205  0.0046  0.2251  1010.7722  0.138930 -418.027690 -418.020347 -418.019402 -418.059405  28.860 -1702.163971 -1712.665334 -1722.147622 -1585.565268
45885    gdb_45886                O=C1NC=CCC2NC12       2.51017    1.758120    1.194670   2.7320   75.85 -0.2153 -0.0077  0.2076  1034.3167  0.139368 -418.019784 -418.012314 -418.011370 -418.051995  28.943 -1697.202885 -1707.624554 -1717.107470 -1580.915427
45886    gdb_45887                O=C1NC=CCC2OC12       2.32542    1.976200    1.161650   4.3986   71.23 -0.2322 -0.0183  0.2139  1013.7389  0.126232 -437.896874 -437.889544 -437.888600 -437.928872  28.276 -1632.346692 -1641.967660 -1650.857580 -1522.663139
45887    gdb_45888                O=C1NC=CCN2CC12       2.28453    2.048110    1.183400   2.5185   75.17 -0.2263 -0.0110  0.2153  1016.0528  0.138588 -418.008993 -418.001669 -418.000725 -418.040753  28.841 -1690.431435 -1700.944721 -1710.427637 -1573.860970
45888    gdb_45889                O=C1NC=NCC2CN12       2.45726    2.020170    1.219990   1.4270   71.10 -0.2557 -0.0123  0.2435   978.7058  0.127598 -434.084086 -434.076978 -434.076034 -434.115607  27.555 -1588.948797 -1598.708444 -1607.598364 -1478.605732
45889    gdb_45890                O=C1NC=NCC2NC12       2.58671    1.790970    1.237390   1.4938   71.44 -0.2419 -0.0228  0.2191   992.5454  0.127614 -434.075180 -434.067880 -434.066935 -434.107231  27.851 -1583.360202 -1592.999367 -1601.888660 -1473.349716
45890    gdb_45891                O=C1NC=NCC2OC12       2.40119    1.985400    1.180730   2.5096   66.79 -0.2584 -0.0366  0.2217   982.2632  0.114801 -453.950919 -453.943786 -453.942842 -453.982811  27.040 -1517.656244 -1526.511651 -1534.808575 -1414.283549
45891    gdb_45892                O=C1OC=NCC2CC12       2.50997    1.832260    1.292080   3.0426   69.95 -0.2620 -0.0243  0.2377   976.1217  0.125953 -437.906177 -437.898842 -437.897898 -437.938283  27.863 -1638.184408 -1647.802238 -1656.692158 -1528.568626
45892    gdb_45893                O=C1OC=NCC2CN12       2.45204    2.106120    1.281900   3.1236   66.16 -0.2717 -0.0151  0.2566   939.1169  0.114520 -453.953940 -453.946929 -453.945985 -453.985530  26.623 -1519.551949 -1528.483912 -1536.780836 -1415.989746
45893    gdb_45894                O=C1OC=NCC2NC12       2.58547    1.844950    1.310480   3.5068   66.62 -0.2562 -0.0271  0.2291   951.4777  0.114388 -453.945240 -453.938036 -453.937092 -453.977253  27.048 -1514.092621 -1522.903475 -1531.200399 -1410.795854
45894    gdb_45895                O=C1OC=NCC2OC12       2.62598    1.868810    1.333710   2.4630   62.82 -0.2711 -0.0398  0.2312   926.6195  0.101543 -473.825741 -473.818628 -473.817684 -473.857706  26.281 -1451.376861 -1459.356266 -1467.060194 -1354.787538
45895    gdb_45896               C1C=CCC(=O)CC=C1       2.26017    1.702810    1.119720   2.6647   81.94 -0.2215 -0.0215  0.2001  1113.0211  0.160524 -385.909877 -385.901774 -385.900829 -385.942557  31.495 -1925.443596 -1937.246412 -1947.914693 -1796.695691
45896    gdb_45897               C1C=CCC(=O)NC=C1       2.63952    1.537960    1.064400   2.8939   81.03 -0.2195 -0.0085  0.2111  1124.0801  0.150266 -401.982876 -401.974936 -401.973992 -402.015649  30.563 -1822.646954 -1833.662874 -1843.738786 -1700.334782
45897    gdb_45898                 C1C=CCN=COC1=O       2.21002    1.985980    1.355560   2.7144   70.38 -0.2558 -0.0253  0.2306   966.8951  0.125006 -437.907463 -437.899772 -437.898828 -437.939913  28.808 -1638.991385 -1648.385822 -1657.275742 -1529.591466
45898    gdb_45899               C1C(=O)CN=CNC=N1       2.24004    1.980730    1.211320   3.2568   71.36 -0.2490 -0.0431  0.2059   997.0082  0.126316 -434.051148 -434.043609 -434.042664 -434.083382  28.495 -1568.279905 -1577.769097 -1586.658389 -1458.384254
45899    gdb_45900               C1C=CNC(=O)NC=C1       2.61807    1.601940    1.097080   2.5093   77.28 -0.2112 -0.0017  0.2095  1088.4171  0.139231 -418.043183 -418.035332 -418.034388 -418.075865  30.005 -1711.885968 -1722.068556 -1731.551472 -1595.894066
45900    gdb_45901               C1C=CNC(=O)NC=N1       2.61415    1.661850    1.121480   1.8207   73.25 -0.2340 -0.0173  0.2167  1050.4620  0.127748 -434.100952 -434.093335 -434.092391 -434.133361  28.830 -1599.532364 -1608.972609 -1617.862529 -1489.746527
45901    gdb_45902               C1C=CNC(=O)OC=N1       2.43895    1.899810    1.291840   3.4048   68.13 -0.2486 -0.0163  0.2323   960.7511  0.114250 -453.973281 -453.965814 -453.964869 -454.005433  28.087 -1531.688601 -1540.334420 -1548.630716 -1428.479058
45902    gdb_45903               C1CC=CC(=O)CC=C1       2.13883    1.714980    1.186950   2.8254   82.73 -0.2387 -0.0234  0.2153  1104.4254  0.160095 -385.911295 -385.903093 -385.902149 -385.944251  31.579 -1926.333403 -1938.074097 -1948.743005 -1797.758692
45903    gdb_45904                 C1C=CCNC=CC1=O       2.58226    1.520020    1.042460   5.5392   82.87 -0.2106 -0.0243  0.1863  1137.4666  0.150125 -401.967363 -401.959259 -401.958315 -402.000078  31.075 -1812.912407 -1823.825416 -1833.901328 -1690.563839
45904    gdb_45905               C1C=CC(=O)CN=CO1       2.32691    1.863450    1.250610   3.4663   71.84 -0.2378 -0.0351  0.2027  1002.6839  0.124478 -437.888932 -437.881142 -437.880198 -437.922002  28.918 -1627.363015 -1636.695329 -1645.585249 -1518.352152
45905    gdb_45906               C1CC=CNC(=O)C=C1       2.67835    1.509870    1.076840   3.5419   81.44 -0.2241 -0.0262  0.1980  1125.3117  0.150321 -401.984379 -401.976504 -401.975560 -402.016813  30.462 -1823.590100 -1834.646808 -1844.722720 -1701.065202
45906    gdb_45907               C1C=CNC(=O)C=CN1       2.51535    1.617260    1.084840   4.8998   79.09 -0.2043 -0.0147  0.1896  1094.4034  0.138878 -418.036699 -418.028696 -418.027751 -418.069294  30.552 -1707.817199 -1717.904406 -1727.386695 -1591.770705
45907    gdb_45908               C1CN=COC(=O)C=C1       2.48609    1.713570    1.205770   3.0617   72.22 -0.2676 -0.0390  0.2287  1025.0244  0.125437 -437.914420 -437.906851 -437.905906 -437.946795  28.525 -1643.356965 -1652.827958 -1661.717251 -1533.909982
45908    gdb_45909             N=C1CC(=O)C(=O)CO1       2.84418    1.474550    1.034600   3.2925   64.53 -0.2584 -0.1070  0.1514  1078.1374  0.100229 -473.850747 -473.842947 -473.842003 -473.883859  28.276 -1467.068351 -1474.616657 -1482.320585 -1371.198781
45909    gdb_45910             N=C1CCC(=O)C(=O)N1       2.86737    1.461120    0.999010   2.8067   69.94 -0.2575 -0.0818  0.1757  1111.3997  0.114136 -454.008502 -454.000802 -453.999858 -454.041274  28.658 -1553.790095 -1562.289705 -1570.586629 -1450.969608
45910    gdb_45911             N=C1CCC(=O)C(=O)O1       2.88819    1.505770    1.028550   3.1868   64.93 -0.2724 -0.0959  0.1765  1075.9516  0.100901 -473.877531 -473.869868 -473.868924 -473.910622  27.896 -1483.875552 -1491.509827 -1499.213755 -1387.992805
45911    gdb_45912             N=C1CNC(=N)C(=O)N1       3.01434    1.480160    1.009850   2.3988   71.75 -0.2460 -0.0570  0.1889  1099.8481  0.116066 -450.180219 -450.172634 -450.171690 -450.212634  28.617 -1500.668948 -1509.240094 -1517.537018 -1397.264250
45912    gdb_45913             N=C1CNC(=N)C(=O)O1       3.01344    1.529560    1.042880   2.4806   66.98 -0.2572 -0.0685  0.1887  1063.4531  0.102861 -470.049276 -470.041750 -470.040806 -470.081813  27.828 -1430.771976 -1438.491591 -1446.195519 -1334.181398
45913    gdb_45914             N=C1CNC(=O)C(=N)N1       3.03838    1.464000    1.002360   2.3202   71.82 -0.2503 -0.0488  0.2015  1105.1139  0.116084 -450.183943 -450.176248 -450.175303 -450.216678  28.727 -1503.005792 -1511.507911 -1519.804208 -1399.801897
45914    gdb_45915             N=C1CNC(=O)C(=O)N1       2.97860    1.474450    1.003740   3.9065   66.87 -0.2617 -0.0614  0.2003  1089.1777  0.103295 -470.073964 -470.066312 -470.065368 -470.106761  28.071 -1446.263918 -1453.904468 -1461.608396 -1349.836492
45915    gdb_45916             N=C1CNC(=O)C(=O)O1       2.94965    1.528070    1.050660   4.2459   62.11 -0.2750 -0.0720  0.2030  1047.1435  0.090150 -489.943410 -489.935848 -489.934904 -489.976208  27.286 -1376.611046 -1383.419519 -1390.530451 -1286.921813
45916    gdb_45917             N=C1COC(=N)C(=N)N1       3.02319    1.500600    1.023990   1.2145   73.06 -0.2514 -0.0541  0.1973  1092.6736  0.115478 -450.153853 -450.146247 -450.145303 -450.186406  28.600 -1484.124046 -1492.682014 -1500.978938 -1380.805944
45917    gdb_45918             N=C1COC(=N)C(=O)N1       2.98554    1.510180    1.024490   2.8197   68.49 -0.2785 -0.0658  0.2127  1076.2244  0.102773 -470.045140 -470.037606 -470.036662 -470.077779  27.817 -1428.176599 -1435.891194 -1443.595122 -1331.650027
45918    gdb_45919             N=C1COC(=N)C(=O)O1       3.02115    1.561700    1.067180   1.9460   63.09 -0.2957 -0.0820  0.2137  1033.6524  0.090073 -489.917715 -489.910374 -489.909430 -489.950180  26.725 -1360.487203 -1367.434355 -1374.545287 -1270.589008
45919    gdb_45920             N=C1COC(=O)C(=N)N1       3.04834    1.496740    1.025570   2.3258   68.07 -0.2630 -0.0676  0.1955  1074.4643  0.103203 -470.052391 -470.044889 -470.043945 -470.084899  27.727 -1432.726666 -1440.461342 -1448.165270 -1336.117891
45920    gdb_45921             N=C1COC(=O)C(=O)N1       2.98858    1.508090    1.028520   4.0753   63.17 -0.2814 -0.0784  0.2029  1057.8721  0.090489 -489.942817 -489.935369 -489.934425 -489.975412  27.022 -1376.238934 -1383.118942 -1390.229874 -1286.422315
45921    gdb_45922             N=C1COC(=O)C(=O)O1       2.94580    1.565890    1.085240   3.3530   58.34 -0.2964 -0.0903  0.2061  1013.3065  0.077487 -509.812023 -509.804705 -509.803761 -509.844572  26.094 -1306.435460 -1312.508492 -1319.026428 -1223.327540
45922    gdb_45923               N=C1NC(=O)CCC1=O       2.86677    1.455830    0.998420   1.8655   69.68 -0.2654 -0.0743  0.1911  1109.3386  0.114054 -454.010282 -454.002591 -454.001647 -454.043075  28.635 -1554.907061 -1563.412318 -1571.709242 -1452.099752
45923    gdb_45924               N=C1NC(=O)CNC1=O       3.00171    1.461890    0.989100   2.8610   67.07 -0.2686 -0.0537  0.2148  1094.3859  0.103068 -470.075671 -470.067887 -470.066943 -470.109501  28.039 -1447.335076 -1454.892794 -1462.596722 -1351.555867
45924    gdb_45925               N=C1NC(=O)COC1=N       3.03169    1.497420    1.014560   2.1658   67.49 -0.2696 -0.0609  0.2087  1077.8054  0.103145 -470.056073 -470.048543 -470.047599 -470.088790  27.636 -1435.037154 -1442.754260 -1450.458188 -1338.559528
45925    gdb_45926               N=C1NC(=O)COC1=O       3.06365    1.490580    1.009060   1.1826   62.79 -0.2862 -0.0732  0.2129  1063.4009  0.090725 -489.954858 -489.947280 -489.946336 -489.989291  26.775 -1383.794769 -1390.593202 -1397.704134 -1295.131513
45926    gdb_45927      N=C1NC(=[NH2+])N[CH-]C1=O       3.22479    1.398510    0.980650   8.4459   79.98 -0.1742 -0.0304  0.1438  1126.3078  0.115171 -450.144451 -450.136465 -450.135520 -450.176945  30.381 -1478.224206 -1486.543721 -1494.840017 -1374.869081
45927    gdb_45928               N=C1NCC(=O)NC1=O       3.02338    1.477450    1.003800   2.0988   66.35 -0.2516 -0.0657  0.1859  1083.5150  0.103644 -470.082286 -470.074764 -470.073819 -470.114832  27.748 -1451.486048 -1459.208174 -1466.911474 -1354.901118
45928    gdb_45929               N=C1NCC(=O)OC1=N       3.02761    1.514960    1.029470   1.8118   66.56 -0.2523 -0.0600  0.1923  1068.2589  0.102746 -470.049835 -470.042284 -470.041339 -470.082528  27.832 -1431.122753 -1438.826681 -1446.529982 -1334.630067
45929    gdb_45930               N=C1OC(=O)CCC1=O       2.91241    1.492300    1.023360   2.4232   64.85 -0.2761 -0.0870  0.1891  1075.8503  0.100837 -473.879736 -473.872091 -473.871147 -473.912837  27.849 -1485.259210 -1492.904779 -1500.608707 -1389.382737
45930    gdb_45931               N=C1OC(=O)CNC1=O       3.00680    1.506050    1.026790   3.4547   62.20 -0.2755 -0.0637  0.2118  1055.5620  0.089988 -489.944358 -489.936753 -489.935808 -489.977459  27.239 -1377.205925 -1383.987415 -1391.097719 -1287.706826
45931    gdb_45932               N=C1OC(=O)COC1=O       3.01052    1.541430    1.065950   2.6101   58.13 -0.3011 -0.0820  0.2192  1018.9050  0.077291 -509.813168 -509.805822 -509.804878 -509.845856  26.096 -1307.153958 -1313.209420 -1319.727356 -1224.133262
45932    gdb_45933               N=C1OCC(=O)NC1=O       2.99570    1.506960    1.015550   2.7634   62.93 -0.2846 -0.0744  0.2102  1061.2203  0.090358 -489.946165 -489.938691 -489.937746 -489.978971  26.923 -1378.339834 -1385.203527 -1392.313832 -1288.655620
45933    gdb_45934               N=C1OCC(=O)OC1=N       2.98841    1.545970    1.070500   2.5065   63.19 -0.2837 -0.0676  0.2161  1034.1149  0.089492 -489.914717 -489.907275 -489.906331 -489.947449  26.952 -1358.605931 -1365.489704 -1372.600636 -1268.875281
45934    gdb_45935             C1C(=O)C(=O)CNC1=O       2.86892    1.434120    1.010210   3.6681   63.78 -0.2520 -0.1002  0.1518  1089.9450  0.100732 -473.882034 -473.874145 -473.873201 -473.915274  28.513 -1486.701225 -1494.193683 -1501.897611 -1390.911977
45935    gdb_45936             C1CC(=O)NC(=O)C1=O       2.86365    1.460930    0.998570   2.8550   64.38 -0.2635 -0.0891  0.1745  1092.4123  0.101847 -473.910181 -473.902603 -473.901658 -473.942906  27.741 -1504.363721 -1512.051334 -1519.754634 -1408.251305
45936    gdb_45937           C1C(=O)NC(=O)C(=O)O1       3.01356    1.500370    1.010100   2.9545   57.94 -0.2909 -0.0866  0.2043  1047.6260  0.077970 -509.843815 -509.836328 -509.835384 -509.877142  26.148 -1326.385226 -1332.352209 -1338.870145 -1243.765509
45937    gdb_45938              N=C1NCC(=O)C11CO1       2.31030    1.996420    1.160530   4.2547   68.31 -0.2423 -0.0536  0.1887  1005.8211  0.112570 -453.945539 -453.937591 -453.936647 -453.978517  29.167 -1514.280246 -1522.624233 -1530.921157 -1411.589026
45938    gdb_45939              N=C1OCC(=O)C11CC1       2.27412    1.991330    1.164830   0.5574   71.51 -0.2592 -0.0386  0.2206  1020.2988  0.124822 -437.915943 -437.908210 -437.907266 -437.948436  29.106 -1644.312661 -1653.680743 -1662.570663 -1534.939725
45939    gdb_45940              N=C1OCC(=O)C11CN1       2.29739    2.010960    1.170200   2.2011   68.09 -0.2538 -0.0508  0.2030   999.2633  0.113566 -453.949471 -453.941898 -453.940954 -453.981853  28.172 -1516.747611 -1525.326914 -1533.623838 -1413.682396
45940    gdb_45941              N=C1OCC(=O)C11CO1       2.31264    2.018100    1.168370   2.5131   64.30 -0.2626 -0.0665  0.1961   986.3012  0.100316 -473.821199 -473.813650 -473.812706 -473.853720  27.628 -1448.526715 -1456.232526 -1463.936454 -1352.286288
45941    gdb_45942            C1CC(=O)C2(C1=O)CC2       2.19947    1.949340    1.139570   0.8205   73.81 -0.2395 -0.0413  0.1982  1053.6330  0.135637 -421.876867 -421.868726 -421.867782 -421.910320  30.234 -1768.396291 -1778.397529 -1787.880445 -1653.248389
45942    gdb_45943            C1CC(=O)C2(C1=O)CN2       2.23031    1.962210    1.148080   2.4366   70.55 -0.2430 -0.0564  0.1866  1031.2009  0.124484 -437.909790 -437.901890 -437.900946 -437.942734  29.227 -1640.451598 -1649.714886 -1658.604806 -1531.361668
45943    gdb_45944            C1CC(=O)C2(C1=O)CO2       2.23429    1.970670    1.146210   2.9293   66.31 -0.2441 -0.0696  0.1745  1018.7099  0.111252 -457.781300 -457.773409 -457.772465 -457.814459  28.717 -1572.093905 -1580.474288 -1588.771212 -1469.876454
45944    gdb_45945              C1CC12C(=O)CNC2=O       2.27692    1.971640    1.158830   1.6643   70.61 -0.2471 -0.0343  0.2129  1021.2376  0.125082 -437.944290 -437.936394 -437.935450 -437.976934  29.510 -1662.100659 -1671.366456 -1680.256376 -1552.822476
45945    gdb_45946              O=C1CNC(=O)C11CN1       2.31028    1.982360    1.163430   3.2193   67.42 -0.2482 -0.0504  0.1978  1000.8323  0.113908 -453.976806 -453.969107 -453.968163 -454.009266  28.493 -1533.900570 -1542.400807 -1550.697731 -1430.884300
45946    gdb_45947              O=C1CNC(=O)C11CO1       2.31679    1.993640    1.161390   3.4789   63.33 -0.2504 -0.0613  0.1891   988.0260  0.100833 -473.849770 -473.842137 -473.841192 -473.882271  27.905 -1466.455275 -1474.108375 -1481.811675 -1370.202297
45947    gdb_45948              C1CC12C(=O)COC2=O       2.28218    1.997680    1.168970   1.5445   66.49 -0.2603 -0.0468  0.2135  1000.9445  0.112685 -457.817807 -457.810212 -457.809268 -457.850217  28.129 -1595.002376 -1603.568502 -1611.865426 -1492.314921
45948    gdb_45949              O=C1COC(=O)C11CN1       2.32203    2.003840    1.174170   2.9222   63.38 -0.2643 -0.0636  0.2007   980.3913  0.101397 -473.849510 -473.842087 -473.841143 -473.881761  27.176 -1466.292123 -1474.076999 -1481.780927 -1369.882267
45949    gdb_45950              O=C1COC(=O)C11CO1       2.32236    2.019990    1.172340   2.5434   59.31 -0.2652 -0.0760  0.1891   967.5046  0.088266 -493.721218 -493.713834 -493.712890 -493.753561  26.630 -1398.058677 -1404.979473 -1412.090405 -1308.444116
45950    gdb_45951               N=C1NCC(=O)C1C#N       2.03839    1.904270    1.044060   6.8733   68.30 -0.2583 -0.0589  0.1995  1072.6709  0.101273 -432.903143 -432.894991 -432.894047 -432.937137  29.022 -1475.748056 -1483.075478 -1490.779406 -1380.327782
45951    gdb_45952               N=C1OCC(=O)C1C#C       2.10263    1.855500    1.033910   1.8413   69.11 -0.2591 -0.0494  0.2098  1082.3362  0.099260 -436.674317 -436.666161 -436.665217 -436.708017  29.578 -1493.032791 -1500.358331 -1508.062259 -1397.788220
45952    gdb_45953               N=C1OCC(=O)C1C#N       2.08581    1.889670    1.044850   5.2734   64.29 -0.2866 -0.0700  0.2166  1054.8117  0.088902 -452.778098 -452.770294 -452.769350 -452.811665  27.555 -1409.552131 -1416.209374 -1423.320306 -1320.601476
45953    gdb_45954               C#CC1C(=O)CCC1=O       1.90901    1.749050    1.198600   2.5223   71.60 -0.2409 -0.0553  0.1857  1064.8203  0.110262 -420.634779 -420.626167 -420.625223 -420.670812  30.722 -1616.826512 -1624.755088 -1633.052012 -1516.668545
45954    gdb_45955               O=C1CNC(=O)C1C#C       2.04928    1.874830    1.032930   2.8824   68.50 -0.2495 -0.0447  0.2048  1082.8869  0.099726 -436.703891 -436.695652 -436.694707 -436.737636  29.896 -1511.590742 -1518.864199 -1526.567500 -1416.374409
45955    gdb_45956               O=C1COC(=O)C1C#C       2.11316    1.859240    1.034270   1.9246   64.38 -0.2635 -0.0565  0.2069  1064.2284  0.087192 -456.575944 -456.567986 -456.567042 -456.609308  28.592 -1443.573787 -1450.135021 -1457.245953 -1354.855937
45956    gdb_45957              N=C1COC(=N)C2CN12       3.01562    1.641040    1.181190   1.7448   72.74 -0.2514 -0.0108  0.2405  1013.9780  0.126524 -434.047419 -434.040051 -434.039106 -434.079661  28.151 -1565.939924 -1575.536420 -1584.425712 -1456.049293
45957    gdb_45958              N=C1COC(=O)C2CN12       3.00547    1.649940    1.190120   1.8168   67.31 -0.2580 -0.0212  0.2367   991.7055  0.114357 -453.947584 -453.940380 -453.939436 -453.979584  27.206 -1515.563502 -1524.374356 -1532.671280 -1412.258578
45958    gdb_45959              N=C1NCC(=O)C2OC12       3.06446    1.505370    1.174980   2.1572   68.13 -0.2398 -0.0471  0.1927  1019.9420  0.113832 -453.947640 -453.940100 -453.939156 -453.979970  28.351 -1515.598642 -1524.198653 -1532.495577 -1412.500796
45959    gdb_45960              N=C1OCC(=O)C2CC12       2.95172    1.523150    1.166740   1.3138   71.36 -0.2541 -0.0323  0.2218  1037.7316  0.125479 -437.904220 -437.896678 -437.895734 -437.936796  28.521 -1636.956373 -1646.444309 -1655.334229 -1527.635520
45960    gdb_45961              N=C1OCC(=O)C2CN12       3.12041    1.554080    1.188050   2.0300   68.05 -0.2559 -0.0462  0.2097  1003.5188  0.113299 -453.933411 -453.926037 -453.925093 -453.965825  27.656 -1506.669817 -1515.373994 -1523.670918 -1403.624681
45961    gdb_45962              N=C1OCC(=O)C2NC12       2.98668    1.537500    1.191170   1.7654   67.96 -0.2572 -0.0429  0.2143  1011.7198  0.114206 -453.941890 -453.934556 -453.933612 -453.974063  27.682 -1511.990466 -1520.719743 -1529.016667 -1408.794101
45962    gdb_45963              N=C1OCC(=O)C2OC12       3.03952    1.546360    1.202920   0.4695   64.43 -0.2677 -0.0580  0.2097   990.9641  0.101352 -473.821335 -473.814090 -473.813145 -473.853474  26.914 -1448.612057 -1456.508630 -1464.211930 -1352.131920
45963    gdb_45964              N=C1OCC(=O)N2CC12       3.05368    1.632280    1.173110   1.2180   67.92 -0.2608 -0.0261  0.2346   998.8987  0.114061 -453.946509 -453.939199 -453.938255 -453.978738  27.404 -1514.888930 -1523.633268 -1531.930192 -1411.727705
45964    gdb_45965              O=C1CCC(=O)C2CC12       2.86182    1.461330    1.116840   1.7467   72.88 -0.2477 -0.0289  0.2188  1078.7980  0.136976 -421.867938 -421.860320 -421.859376 -421.900454  29.327 -1762.793263 -1773.122688 -1782.605604 -1647.057385
45965    gdb_45966              O=C1CCC(=O)C2NC12       2.85197    1.482770    1.158220   1.7748   69.30 -0.2505 -0.0369  0.2136  1046.8690  0.125356 -437.906345 -437.898800 -437.897855 -437.938971  28.608 -1638.289830 -1647.775883 -1656.665176 -1529.000352
45966    gdb_45967              O=C1CCC(=O)C2OC12       2.86771    1.496310    1.180610   0.6877   65.69 -0.2625 -0.0528  0.2096  1023.2231  0.112494 -457.785690 -457.778220 -457.777276 -457.818371  27.846 -1574.848670 -1583.493234 -1591.790158 -1472.331269
45967    gdb_45968              O=C1CCC(=O)N2CC12       2.98326    1.570530    1.142950   0.7411   69.48 -0.2550 -0.0446  0.2104  1028.8045  0.125269 -437.911986 -437.904554 -437.903609 -437.944189  28.281 -1641.829608 -1651.386570 -1660.275862 -1532.274694
45968    gdb_45969              O=C1CNC(=O)C2CC12       2.98498    1.477940    1.134150   2.0673   69.74 -0.2490 -0.0311  0.2179  1050.3567  0.126152 -437.934428 -437.926859 -437.925915 -437.966863  28.696 -1655.912165 -1665.383158 -1674.273078 -1546.502833
45969    gdb_45970              O=C1CNC(=O)C2CN12       3.00831    1.610260    1.160340   1.3785   66.25 -0.2549 -0.0187  0.2362  1003.4920  0.114609 -453.976663 -453.969299 -453.968355 -454.008808  27.630 -1533.810836 -1542.521288 -1550.818212 -1430.596901
45970    gdb_45971              O=C1CNC(=O)C2NC12       3.02577    1.495800    1.160920   1.6694   66.15 -0.2497 -0.0389  0.2107  1021.7463  0.114742 -453.971702 -453.964332 -453.963388 -454.003808  27.923 -1530.697764 -1539.404451 -1547.701375 -1427.459356
45971    gdb_45972              O=C1CNC(=O)C2OC12       3.06505    1.505900    1.175190   1.4073   62.57 -0.2614 -0.0544  0.2070  1000.5335  0.101837 -473.850699 -473.843395 -473.842451 -473.882819  27.199 -1467.038231 -1474.897781 -1482.601709 -1370.546172
45972    gdb_45973              O=C1CNC(=O)N2CC12       3.22601    1.515380    1.121800   2.4612   66.61 -0.2579 -0.0458  0.2121  1023.6164  0.114086 -453.968122 -453.960647 -453.959703 -454.000755  27.703 -1528.451282 -1537.092081 -1545.389005 -1425.543571
45973    gdb_45974              O=C1COC(=O)C2CC12       2.98987    1.510090    1.158140   3.0856   66.09 -0.2630 -0.0412  0.2218  1022.9797  0.113282 -457.804238 -457.796799 -457.795855 -457.836761  27.618 -1586.487707 -1595.151723 -1603.448647 -1483.871160
45974    gdb_45975              O=C1COC(=O)C2CN12       3.04638    1.638960    1.179580   1.8434   62.62 -0.2688 -0.0355  0.2333   977.7673  0.101855 -473.846013 -473.838857 -473.837913 -473.878035  26.476 -1464.097724 -1472.050145 -1479.754073 -1367.544169
45975    gdb_45976              O=C1COC(=O)C2NC12       3.02210    1.531740    1.187520   3.3629   62.52 -0.2656 -0.0504  0.2152   993.8683  0.101960 -473.841047 -473.833865 -473.832921 -473.873056  26.776 -1460.981514 -1468.917620 -1476.621548 -1364.419802
45976    gdb_45977              O=C1COC(=O)C2OC12       3.06217    1.542410    1.202170   1.9274   59.00 -0.2784 -0.0664  0.2120   972.7390  0.089080 -493.719257 -493.712157 -493.711212 -493.751250  26.023 -1396.828131 -1403.927141 -1411.037445 -1306.993943
45977    gdb_45978              O=C1COC(=O)N2CC12       3.21972    1.565240    1.141860   2.6354   62.69 -0.2647 -0.0564  0.2082   994.9824  0.101136 -473.836918 -473.829601 -473.828657 -473.869441  26.747 -1458.390529 -1466.241922 -1473.945850 -1362.151357
45978    gdb_45979               N=C1CC=CC(=O)CO1       2.80194    1.461130    1.067100   1.9315   73.66 -0.2509 -0.0655  0.1854  1100.2979  0.124942 -437.906535 -437.898684 -437.897740 -437.939621  29.156 -1638.409056 -1647.703092 -1656.593012 -1529.408233
45979    gdb_45980               N=C1OCC(=O)CC=C1       3.31002    1.340550    1.037110   0.6961   74.77 -0.2448 -0.0520  0.1928  1112.5955  0.125046 -437.912652 -437.904870 -437.903926 -437.945554  29.230 -1642.247529 -1651.584863 -1660.474783 -1533.131244
45980    gdb_45981               N=C1OCC(=O)NC=C1       3.42147    1.353140    1.009620   2.5450   74.36 -0.2365 -0.0478  0.1887  1106.1880  0.115065 -453.988564 -453.981105 -453.980161 -454.020835  28.165 -1541.278821 -1549.929660 -1558.226584 -1438.143951
45981    gdb_45982               C1C=CC(=O)CNC1=O       3.09346    1.332740    1.029970   2.0938   72.78 -0.2419 -0.0673  0.1747  1121.0915  0.125852 -437.942203 -437.934387 -437.933443 -437.974958  29.438 -1660.791047 -1670.107046 -1678.996966 -1551.582518
45982    gdb_45983               C1C=CC(=O)COC1=O       2.74764    1.534230    1.134040   3.1291   68.80 -0.2565 -0.0706  0.1859  1046.2124  0.112677 -457.804928 -457.797278 -457.796334 -457.837650  28.253 -1586.920688 -1595.452300 -1603.749224 -1484.429015
45983    gdb_45984               C1CC(=O)C=CCC1=O       2.85551    1.335160    0.984820   2.6845   76.35 -0.2478 -0.0624  0.1854  1168.5961  0.136454 -421.873872 -421.865804 -421.864860 -421.907448  29.940 -1766.516901 -1776.563948 -1786.046864 -1651.446183
45984    gdb_45985               C1CC(=O)NC=CC1=O       3.32218    1.277630    0.959170   2.6005   75.71 -0.2439 -0.0600  0.1839  1157.1747  0.126533 -437.955251 -437.947590 -437.946646 -437.987803  28.916 -1668.978785 -1678.392047 -1687.281967 -1559.642872
45985    gdb_45986               C1C=CC(=O)NCC1=O       3.35013    1.290250    1.007150   1.1991   72.43 -0.2407 -0.0487  0.1920  1129.1791  0.125581 -437.941022 -437.933187 -437.932243 -437.973925  29.471 -1660.049959 -1669.354035 -1678.243955 -1550.934302
45986    gdb_45987             C1C(=O)NC=CC(=O)N1       3.35250    1.324900    1.004500   2.8415   71.20 -0.2413 -0.0440  0.1973  1110.3802  0.115524 -454.017481 -454.009936 -454.008992 -454.049797  28.476 -1559.424498 -1568.021372 -1576.318296 -1456.317867
45987    gdb_45988               C1C=CC(=O)OCC1=O       3.38008    1.328500    1.035890   2.5902   68.79 -0.2569 -0.0639  0.1931  1093.2883  0.112692 -457.811498 -457.803840 -457.802896 -457.844247  28.403 -1591.043422 -1599.570014 -1607.866938 -1488.568692
45988    gdb_45989             C1C(=O)NC=CC(=O)O1       3.40633    1.358250    1.022130   4.5417   68.02 -0.2566 -0.0599  0.1968  1080.0652  0.102780 -473.888356 -473.881035 -473.880091 -473.920555  27.237 -1490.668337 -1498.517220 -1506.221148 -1394.225852
45989    gdb_45990             C1C(=O)C=CNC(=O)O1       3.49186    1.344440    1.009450   3.8293   68.18 -0.2538 -0.0660  0.1878  1086.3986  0.102781 -473.882765 -473.875407 -473.874463 -473.915070  27.199 -1487.159934 -1494.985599 -1502.689527 -1390.783965
45990    gdb_45991             C1C(=O)C=CNC(=O)N1       3.42002    1.311800    0.988220   2.2050   71.53 -0.2390 -0.0530  0.1859  1119.0734  0.115714 -454.013506 -454.005962 -454.005018 -454.045865  28.352 -1556.930150 -1565.527651 -1573.824575 -1453.850502
45991    gdb_45992              N=C1OCC(=C1)C1CC1       5.09988    0.940280    0.851420   4.3320   85.02 -0.2322 -0.0227  0.2095  1361.0132  0.149165 -401.963552 -401.955614 -401.954670 -401.996677  30.180 -1810.520970 -1821.538145 -1831.614057 -1688.429681
45992    gdb_45993              N=C1OCC(=C1)C1CN1       4.24034    1.001840    0.864870   2.9307   80.18 -0.2381 -0.0345  0.2036  1315.5609  0.137833 -418.001256 -417.993420 -417.992475 -418.034698  29.161 -1685.576398 -1695.768399 -1705.250687 -1570.061403
45993    gdb_45994              N=C1OCC(=C1)C1CO1       5.33058    0.950700    0.856640   3.2209   77.03 -0.2443 -0.0389  0.2054  1306.4001  0.125091 -437.883383 -437.875694 -437.874750 -437.916284  28.425 -1623.880968 -1633.276660 -1642.166580 -1514.764055
45994    gdb_45995              N=C1OCC(=C1)N1CC1       4.58748    1.032880    0.881160   4.6681   81.59 -0.2222 -0.0135  0.2086  1290.3915  0.137388 -418.000828 -417.993058 -417.992114 -418.033528  29.245 -1685.307824 -1695.541241 -1705.024157 -1569.327218
45995    gdb_45996              C1CC1C2=CC(=O)CC2       4.63379    0.928290    0.831790   4.6294   87.08 -0.2275 -0.0351  0.1924  1394.8670  0.160273 -385.924310 -385.916044 -385.915099 -385.958042  31.183 -1934.500433 -1946.200966 -1956.869246 -1806.412668
45996    gdb_45997              O=C1CCC(=C1)C1CN1       4.71952    0.933150    0.833590   3.5932   83.69 -0.2361 -0.0465  0.1896  1364.2508  0.149011 -401.962323 -401.954190 -401.953246 -401.996038  30.210 -1809.749761 -1820.644572 -1830.720484 -1688.028703
45997    gdb_45998              O=C1CCC(=C1)C1CO1       4.82641    0.936090    0.835190   3.4121   78.82 -0.2377 -0.0504  0.1872  1342.1146  0.136073 -421.843745 -421.835715 -421.834771 -421.877237  29.489 -1747.611937 -1757.682829 -1767.165745 -1632.488509
45998    gdb_45999              C1CC(=O)C=C1N2CC2       4.17454    1.025290    0.860540   5.1630   84.28 -0.2223 -0.0236  0.1987  1324.9170  0.148573 -401.964631 -401.956537 -401.955592 -401.997889  30.213 -1811.198052 -1822.117336 -1832.192621 -1689.190222
45999    gdb_46000              C1CC1C2=CC(=O)NC2       5.03559    0.929710    0.841010   4.9990   81.73 -0.2360 -0.0201  0.2159  1364.4953  0.148942 -401.988153 -401.979796 -401.978852 -402.022308  30.890 -1825.958319 -1836.712568 -1846.788480 -1704.513364
46000    gdb_46001              O=C1NCC(=C1)C1CN1       4.13671    0.999790    0.858960   3.7328   77.44 -0.2440 -0.0317  0.2123  1315.2110  0.137646 -418.026348 -418.018161 -418.017217 -418.060359  29.869 -1701.321854 -1711.293599 -1720.776515 -1586.163912
46001    gdb_46002              O=C1NCC(=C1)C1CO1       5.26906    0.939410    0.845840   3.7752   73.89 -0.2444 -0.0357  0.2087  1309.9149  0.125036 -437.908489 -437.900535 -437.899591 -437.941727  29.060 -1639.635209 -1648.864611 -1657.754531 -1530.729767
46002    gdb_46003              C1CN1C2=CC(=O)NC2       4.51015    1.027250    0.873520   5.1522   78.63 -0.2271 -0.0120  0.2151  1290.5101  0.137336 -418.025796 -418.017751 -418.016806 -418.058853  29.882 -1700.975469 -1711.036320 -1720.518609 -1585.218883
46003    gdb_46004              C1CN1C2=CC(=O)OC2       4.65833    1.026190    0.877120   6.3061   75.27 -0.2424 -0.0262  0.2161  1271.0308  0.125280 -437.904479 -437.896862 -437.895917 -437.937123  28.247 -1637.118898 -1646.559771 -1655.449063 -1527.840715
46004    gdb_46005               N=C1CC=C(CO1)C#C       4.75533    1.018840    0.871000   2.7242   82.77 -0.2431 -0.0343  0.2088  1280.1225  0.124070 -400.735540 -400.727200 -400.726255 -400.769239  30.829 -1667.784008 -1676.771819 -1685.661111 -1559.423871
46005    gdb_46006               N=C1CC=C(CO1)C#N       4.75846    1.021000    0.872020   1.9743   76.20 -0.2734 -0.0597  0.2137  1251.0827  0.113811 -416.839454 -416.831492 -416.830548 -416.872982  28.684 -1584.386806 -1592.722636 -1601.019560 -1482.296740
46006    gdb_46007               N=C1NC=C(CO1)C#N       5.28715    1.029730    0.877220   2.6961   76.83 -0.2369 -0.0476  0.1892  1221.6387  0.103445 -432.906704 -432.899061 -432.898117 -432.939306  28.008 -1477.982615 -1485.629440 -1493.333368 -1381.688849
46007    gdb_46008               C#CC1=CCC(=O)NC1       4.93938    0.989650    0.832820   3.1525   81.41 -0.2424 -0.0274  0.2151  1306.4446  0.124740 -400.767354 -400.758992 -400.758047 -400.800945  30.925 -1687.747579 -1696.721585 -1705.610878 -1579.319671
46008    gdb_46009               C1C=C(CNC1=O)C#N       4.92166    0.992930    0.834640   0.8022   75.07 -0.2603 -0.0525  0.2078  1276.1693  0.114431 -416.871795 -416.863786 -416.862842 -416.905259  28.819 -1604.681075 -1612.987412 -1621.284336 -1502.550848
46009    gdb_46010               C#CC1=CCC(=O)OC1       4.96952    1.006100    0.848260   3.8805   77.63 -0.2497 -0.0361  0.2136  1274.8344  0.111793 -420.637385 -420.629105 -420.628161 -420.671528  29.916 -1618.461800 -1626.598709 -1634.895633 -1517.117842
46010    gdb_46011               C1C=C(COC1=O)C#N       4.93758    1.009770    0.853290   1.9418   71.23 -0.2816 -0.0629  0.2187  1242.9053  0.101482 -436.740528 -436.732625 -436.731680 -436.774432  27.825 -1534.580790 -1542.065089 -1549.768390 -1439.464230
46011    gdb_46012               C#CC1=CCC(=O)CC1       4.43428    0.996540    0.850150   2.2232   84.23 -0.2359 -0.0254  0.2106  1313.7130  0.135371 -384.698905 -384.690535 -384.689591 -384.732169  31.671 -1793.399387 -1803.257553 -1812.740469 -1678.388910
46012    gdb_46013               C1CC(=CCC1=O)C#N       4.43069    0.998850    0.850570   2.2612   77.69 -0.2582 -0.0500  0.2083  1284.8024  0.125165 -400.804322 -400.796329 -400.795384 -400.837412  29.508 -1710.945332 -1720.150889 -1729.040181 -1602.203042
46013    gdb_46014               C#CC1=CNC(=O)CC1       4.97508    0.994100    0.847000   2.0251   84.79 -0.2112 -0.0305  0.1808  1292.4637  0.125073 -400.775608 -400.767481 -400.766537 -400.808349  30.985 -1692.927038 -1702.048509 -1710.938429 -1583.965748
46014    gdb_46015               C1CC(=O)NC=C1C#N       4.93895    0.999240    0.849460   2.2275   77.68 -0.2419 -0.0526  0.1894  1261.3387  0.115057 -416.881945 -416.874246 -416.873302 -416.914476  28.633 -1611.050291 -1619.551156 -1627.848080 -1508.334598
46015    gdb_46016               C#CC1=NCC(=O)CN1       4.87717    1.036560    0.880850   3.5990   76.24 -0.2353 -0.0304  0.2048  1242.2576  0.112183 -416.796336 -416.788054 -416.787110 -416.829922  30.327 -1557.329873 -1565.464900 -1573.761824 -1455.276202
46016    gdb_46017             C1C(=O)CN=C(N1)C#N       4.90869    1.035310    0.873550   3.1958   70.19 -0.2564 -0.0528  0.2036  1220.6689  0.101627 -432.898369 -432.890332 -432.889388 -432.932068  28.509 -1472.752328 -1480.151914 -1487.855842 -1377.146939
46017    gdb_46018               C#CC1=NCC(=O)CO1       5.09232    1.045970    0.883760   1.6054   72.47 -0.2450 -0.0404  0.2046  1222.3358  0.099370 -436.668899 -436.660740 -436.659796 -436.702747  29.253 -1489.632947 -1496.956605 -1504.660533 -1394.481248
46018    gdb_46019             C1C(=O)COC(=N1)C#N       5.06869    1.047670    0.881410   2.8940   66.31 -0.2661 -0.0640  0.2020  1197.8908  0.088911 -452.769340 -452.761483 -452.760539 -452.803051  27.337 -1404.056408 -1410.680393 -1417.791325 -1315.196113
46019    gdb_46020               C#CC1=CNC(=O)OC1       5.35569    1.021980    0.873470   3.6175   76.85 -0.2218 -0.0347  0.1871  1231.8752  0.101392 -436.705556 -436.697652 -436.696708 -436.738311  29.230 -1512.635545 -1520.119217 -1527.823145 -1416.797978
46020    gdb_46021             C1C(=CNC(=O)O1)C#N       5.32496    1.026650    0.876650   2.5621   70.06 -0.2540 -0.0586  0.1954  1200.9521  0.091333 -452.809992 -452.802523 -452.801578 -452.842502  26.899 -1429.565903 -1436.433362 -1443.543666 -1339.951971
46021    gdb_46022               C#CC1=CNC(=O)NC1       5.25670    1.008980    0.852910   2.1831   80.41 -0.2085 -0.0215  0.1870  1265.4304  0.113899 -416.834796 -416.826492 -416.825548 -416.868244  30.646 -1581.463870 -1589.585091 -1597.882015 -1479.323602
46022    gdb_46023             C1C(=CNC(=O)N1)C#N       5.22189    1.014060    0.856180   1.8173   73.55 -0.2386 -0.0445  0.1942  1233.8482  0.103916 -432.940691 -432.932851 -432.931907 -432.973811  28.255 -1499.309764 -1506.832969 -1514.536897 -1403.341047
46023    gdb_46024               N=C1NCC(C#C)C1=O       3.24433    1.302980    0.970460   5.3948   74.76 -0.2446 -0.0598  0.1848  1156.2101  0.112493 -416.794496 -416.786238 -416.785294 -416.827641  30.691 -1556.175257 -1564.325344 -1572.622268 -1453.844854
46024    gdb_46025               N=C1NCC(C#N)C1=O       3.23626    1.312430    0.975440   6.6205   69.66 -0.2621 -0.0780  0.1841  1128.1429  0.102155 -432.899215 -432.891311 -432.890367 -432.932187  28.657 -1473.283200 -1480.766245 -1488.470173 -1377.221613
46025    gdb_46026               N=C1OCC(C#C)C1=O       3.32500    1.303630    0.974680   4.1174   70.74 -0.2585 -0.0763  0.1822  1135.8163  0.100044 -436.670968 -436.662947 -436.662003 -436.704021  29.353 -1490.931264 -1498.341517 -1506.045445 -1395.280694
46026    gdb_46027               O=C1CCC(C#C)C1=O       3.15364    1.279680    0.950190   4.2419   72.11 -0.2365 -0.0948  0.1417  1171.8927  0.110797 -420.625912 -420.617617 -420.616673 -420.659261  30.569 -1611.262389 -1619.389886 -1627.686810 -1509.420189
46027    gdb_46028               O=C1CNC(C#C)C1=O       2.48039    1.455060    1.196000   3.1387   68.49 -0.2247 -0.0980  0.1267  1049.6498  0.099670 -436.656984 -436.648822 -436.647877 -436.690259  29.788 -1482.156178 -1489.477953 -1497.181253 -1386.644915
46028    gdb_46029               O=C1COC(C#C)C1=O       2.53305    1.466300    1.191190   2.8973   64.68 -0.2416 -0.1070  0.1347  1033.6017  0.086744 -456.534339 -456.526288 -456.525344 -456.567560  28.916 -1417.466275 -1423.969151 -1431.080083 -1328.658691
46029    gdb_46030               O=C1NCC(C#C)C1=O       3.27006    1.293210    0.967090   5.4047   69.24 -0.2398 -0.0702  0.1696  1139.6921  0.100485 -436.696947 -436.688822 -436.687877 -436.730140  29.657 -1507.233320 -1514.578313 -1522.281613 -1411.670602
46030    gdb_46031               O=C1OCC(C#C)C1=O       3.35770    1.294600    0.971230   4.6863   65.02 -0.2587 -0.0915  0.1673  1119.7380  0.087911 -456.568490 -456.560593 -456.559649 -456.601504  28.442 -1438.896335 -1445.495847 -1452.606779 -1349.958857
46031    gdb_46032               N=C1CC(CO1)C1CC1       3.53827    1.049980    0.935410   3.1807   80.20 -0.2521  0.0324  0.2846  1314.7485  0.172597 -403.159620 -403.151301 -403.150356 -403.193298  31.669 -1933.212784 -1945.767985 -1957.029261 -1798.097547
46032    gdb_46033               N=C1CC(CO1)C1CN1       3.65638    1.043630    0.933680   3.1366   76.68 -0.2509  0.0267  0.2775  1290.8967  0.161488 -419.198554 -419.190396 -419.189452 -419.232095  30.660 -1809.040049 -1820.807097 -1831.476005 -1680.216216
46033    gdb_46034               N=C1CC(CO1)C1CO1       4.54376    0.990550    0.899190   3.8293   73.10 -0.2560  0.0301  0.2861  1292.6796  0.149002 -439.080781 -439.072788 -439.071844 -439.113971  29.827 -1747.407370 -1758.389405 -1768.465317 -1625.100845
46034    gdb_46035               N=C1CC(CO1)N1CC1       4.59811    0.972540    0.838470   3.5207   77.97 -0.2505  0.0305  0.2810  1362.4305  0.160804 -419.194464 -419.186331 -419.185387 -419.227719  30.749 -1806.473537 -1818.256273 -1828.925181 -1677.470236
46035    gdb_46036               N=C1CCC(O1)C1CC1       3.61757    1.070410    0.913540   3.3392   80.71 -0.2509  0.0344  0.2852  1322.6183  0.172630 -403.163614 -403.155301 -403.154357 -403.197206  31.746 -1935.719055 -1948.278021 -1959.539925 -1800.549852
46036    gdb_46037               N=C1CCC(O1)C1CN1       2.85090    1.355390    1.141740   2.7348   75.85 -0.2506  0.0217  0.2722  1134.6983  0.161625 -419.202744 -419.194640 -419.193696 -419.236173  30.592 -1811.669311 -1823.470245 -1834.139154 -1682.775198
46037    gdb_46038               N=C1CCC(O1)C1CO1       2.80128    1.425570    1.214830   3.6979   72.42 -0.2565  0.0315  0.2879  1082.1372  0.148896 -439.085376 -439.077472 -439.076528 -439.118387  29.774 -1750.290773 -1761.328657 -1771.404569 -1627.871925
46038    gdb_46039               N=C1COC(O1)C1CC1       2.94110    1.363760    1.151070   2.1344   72.26 -0.2677  0.0202  0.2879  1115.4062  0.148627 -439.085073 -439.077038 -439.076094 -439.118406  30.053 -1750.100638 -1761.056318 -1771.132230 -1627.883848
46039    gdb_46040               N=C1COC(O1)C1CN1       2.99276    1.380830    1.158750   1.8389   68.87 -0.2587  0.0110  0.2696  1087.8349  0.137511 -455.123442 -455.115584 -455.114640 -455.156655  29.014 -1625.573360 -1635.750928 -1645.233844 -1509.658642
46040    gdb_46041               N=C1COC(O1)C1CO1       2.89448    1.482680    1.246630   2.9676   65.24 -0.2673  0.0210  0.2883  1028.0579  0.124755 -475.005235 -474.997572 -474.996628 -475.038046  28.211 -1563.668342 -1573.079722 -1581.969642 -1454.238930
46041    gdb_46042               N=C1OCC(O1)C1CC1       4.46016    0.999070    0.851650   4.5106   74.17 -0.2509  0.0575  0.3085  1341.3457  0.148938 -439.093791 -439.085753 -439.084808 -439.127217  29.971 -1755.571262 -1766.525059 -1776.600343 -1633.412830
46042    gdb_46043               N=C1OCC(O1)C1CN1       3.02283    1.382410    1.165150   3.6222   69.00 -0.2544  0.0471  0.3015  1084.2926  0.137978 -455.131976 -455.124130 -455.123186 -455.165446  28.740 -1630.928521 -1641.113620 -1650.596536 -1515.175074
46043    gdb_46044               N=C1OCC(O1)C1CO1       3.51085    1.237310    1.055790   4.0648   66.02 -0.2568  0.0533  0.3101  1131.1384  0.125141 -475.012819 -475.005082 -475.004138 -475.046205  28.010 -1568.427370 -1577.792314 -1586.682234 -1459.358776
46044    gdb_46045               O=C1CC(CN1)C1CC1       3.61608    1.023340    0.903360   3.7933   79.12 -0.2359  0.0385  0.2744  1333.9284  0.173013 -403.185665 -403.177286 -403.176342 -403.219246  31.988 -1949.556256 -1962.073806 -1973.335710 -1814.380150
46045    gdb_46046               O=C1CC(CN1)C1CO1       4.40094    0.981880    0.892280   4.4250   71.87 -0.2388  0.0352  0.2740  1295.0793  0.149288 -439.107263 -439.099178 -439.098233 -439.140530  30.187 -1764.025063 -1774.949367 -1785.024652 -1641.766857
46046    gdb_46047               O=C1CC(CN1)N1CC1       4.51768    0.965560    0.828800   4.0801   76.78 -0.2380  0.0362  0.2742  1365.3572  0.161073 -419.221121 -419.212883 -419.211939 -419.254484  31.115 -1823.201044 -1834.917892 -1845.586800 -1694.265515
46047    gdb_46048               O=C1CC(CO1)C1CC1       3.63518    1.036550    0.922060   4.4094   75.05 -0.2616  0.0163  0.2778  1302.8014  0.160492 -423.062064 -423.053920 -423.052976 -423.095571  30.700 -1884.266455 -1896.042916 -1906.711824 -1755.781477
46048    gdb_46049               O=C1CC(CO1)C1CN1       3.76121    1.029520    0.919450   4.4584   71.55 -0.2556  0.0103  0.2660  1279.4991  0.149344 -439.100699 -439.092702 -439.091758 -439.134129  29.705 -1759.906094 -1770.885619 -1780.961531 -1637.750172
46049    gdb_46050               O=C1CC(CO1)C1CO1       4.52771    0.991250    0.902600   4.9406   67.84 -0.2653  0.0133  0.2787  1267.2996  0.136856 -458.983073 -458.975245 -458.974301 -459.016162  28.867 -1698.365659 -1708.562680 -1718.045596 -1582.733320
46050    gdb_46051               O=C1CC(CO1)N1CC1       4.65912    0.967100    0.835190   4.7894   72.69 -0.2552  0.0141  0.2693  1342.1612  0.148627 -439.096888 -439.088904 -439.087960 -439.130086  29.806 -1757.514657 -1768.502340 -1778.578252 -1635.213153
46051    gdb_46052               O=C1CCC(C1)C1CC1       4.10171    0.911110    0.785350   2.9362   82.77 -0.2333 -0.0117  0.2216  1469.5035  0.183082 -387.116508 -387.107911 -387.106967 -387.150348  33.027 -2054.763788 -2068.033721 -2079.888621 -1913.372832
46052    gdb_46053               O=C1CCC(C1)C1CO1       3.59098    1.038910    0.891680   3.2997   75.29 -0.2381 -0.0141  0.2240  1309.5186  0.159429 -423.038717 -423.030472 -423.029528 -423.072205  31.080 -1869.616002 -1881.329085 -1891.997993 -1741.119102
46053    gdb_46054               O=C1CCC(C1)N1CC1       4.18610    0.963380    0.822110   3.1862   80.06 -0.2363 -0.0137  0.2226  1394.5180  0.171261 -403.151831 -403.143447 -403.142503 -403.185367  32.012 -1928.325117 -1940.839529 -1952.101433 -1793.120773
46054    gdb_46055               O=C1CCC(N1)C1CC1       3.62419    1.028980    0.882670   3.9401   79.64 -0.2353  0.0383  0.2736  1348.6551  0.172946 -403.188555 -403.180145 -403.179201 -403.222237  32.083 -1951.369757 -1963.867854 -1975.129758 -1816.257030
46055    gdb_46056               O=C1CCC(N1)C1CN1       3.34381    1.133310    0.955630   3.0444   75.85 -0.2456  0.0240  0.2696  1253.2970  0.161982 -419.227687 -419.219547 -419.218603 -419.260968  30.876 -1827.321268 -1839.099612 -1849.768520 -1698.334283
46056    gdb_46057               O=C1CCC(N1)C1CO1       3.71087    1.040030    0.886710   4.4014   72.53 -0.2414  0.0322  0.2736  1299.2219  0.148960 -439.109937 -439.101739 -439.100795 -439.143675  30.344 -1765.703022 -1776.556418 -1786.632330 -1643.740373
46057    gdb_46058               O=C1CCC(O1)C1CC1       3.63537    1.069390    0.911190   4.4117   75.60 -0.2604  0.0186  0.2790  1303.2429  0.160440 -423.066138 -423.057958 -423.057014 -423.099681  30.809 -1886.822927 -1898.576798 -1909.245706 -1758.360539
46058    gdb_46059               O=C1CCC(O1)C1CN1       3.29359    1.201910    0.995240   3.6306   71.77 -0.2517  0.0060  0.2577  1203.1641  0.149492 -439.106894 -439.098984 -439.098040 -439.139970  29.653 -1763.793512 -1774.827630 -1784.903542 -1641.415452
46059    gdb_46060               O=C1CCC(O1)C1CO1       2.77618    1.459350    1.233020   4.3440   67.43 -0.2657  0.0152  0.2808  1052.8188  0.136762 -458.988414 -458.980673 -458.979729 -459.021290  28.805 -1701.717184 -1711.968799 -1721.451715 -1585.951186
46060    gdb_46061               C1CC1N2CCC(=O)C2       3.66034    1.062280    0.927340   2.4032   79.18 -0.2131 -0.0169  0.1962  1303.0687  0.171213 -403.147211 -403.138784 -403.137840 -403.180983  32.195 -1925.426025 -1937.913454 -1949.175358 -1790.369773
46061    gdb_46062               O=C1CNC(C1)C1CN1       4.36310    0.928360    0.802700   1.8288   75.83 -0.2253 -0.0216  0.2036  1401.1292  0.160682 -419.192504 -419.184146 -419.183201 -419.226269  31.358 -1805.243619 -1816.885166 -1827.553447 -1676.560348
46062    gdb_46063               O=C1CNC(C1)C1CO1       4.40660    0.930140    0.803690   2.7441   72.23 -0.2265 -0.0215  0.2050  1380.3818  0.147849 -439.074211 -439.065926 -439.064982 -439.108059  30.608 -1743.284635 -1754.083438 -1764.159350 -1621.391012
46063    gdb_46064               O=C1COC(C1)C1CC1       3.34400    1.127380    1.093800   1.9419   74.64 -0.2466 -0.0253  0.2213  1194.4535  0.159135 -423.032568 -423.024174 -423.023229 -423.066741  31.320 -1865.757449 -1877.377034 -1888.045314 -1737.690393
46064    gdb_46065               O=C1COC(C1)C1CN1       3.69587    1.042030    0.919360   2.1807   72.02 -0.2492 -0.0292  0.2200  1279.7951  0.147917 -439.071881 -439.063663 -439.062719 -439.105647  30.400 -1741.822539 -1752.663385 -1762.739297 -1619.877460
46065    gdb_46066               O=C1COC(C1)C1CO1       2.82205    1.373050    1.170280   3.3429   67.50 -0.2431 -0.0209  0.2221  1085.9006  0.135442 -458.954640 -458.946681 -458.945737 -458.987988  29.468 -1680.523695 -1690.638513 -1700.121429 -1565.053882
46066    gdb_46067               O=C1COC(O1)C1CC1       2.99278    1.349090    1.138010   2.8288   67.70 -0.2733  0.0021  0.2753  1104.2285  0.136346 -458.986839 -458.978915 -458.977970 -459.020279  29.116 -1700.728858 -1710.865638 -1720.347926 -1585.316775
46067    gdb_46068               O=C1COC(O1)C1CN1       3.09723    1.341100    1.123260   2.1049   64.50 -0.2613 -0.0076  0.2537  1089.3323  0.125020 -475.025139 -475.017253 -475.016308 -475.059504  28.141 -1576.158281 -1585.429726 -1594.319019 -1467.704018
46068    gdb_46069               O=C1COC(O1)C1CO1       2.88637    1.510400    1.263990   3.2445   60.52 -0.2736  0.0025  0.2761  1000.2441  0.112635 -494.907172 -494.899709 -494.898765 -494.939768  27.207 -1514.403865 -1523.052194 -1531.349118 -1411.577103
46069    gdb_46070               O=C1NC(CO1)C1CC1       2.95904    1.318000    1.134970   4.9993   70.88 -0.2608  0.0527  0.3135  1123.9716  0.149553 -439.122098 -439.114051 -439.113107 -439.155514  30.117 -1773.334159 -1784.282308 -1794.358220 -1651.169452
46070    gdb_46071               O=C1NC(CO1)C1CN1       3.96946    1.044510    0.912420   4.6520   68.68 -0.2593  0.0466  0.3059  1259.2937  0.138401 -455.162382 -455.154518 -455.153574 -455.195604  29.058 -1650.008560 -1660.182364 -1669.665280 -1534.099490
46071    gdb_46072               O=C1NC(CO1)C1CO1       4.07309    1.041010    0.916490   4.1302   64.89 -0.2673  0.0438  0.3111  1237.4293  0.125590 -475.044338 -475.036551 -475.035606 -475.077576  28.358 -1588.205826 -1597.539395 -1606.428688 -1479.044361
46072    gdb_46073               O=C1NCC(N1)C1CC1       3.74716    1.054750    0.914840   4.1024   75.81 -0.2439  0.0638  0.3076  1298.2979  0.162197 -419.246357 -419.238206 -419.237262 -419.279506  31.265 -1839.036861 -1850.808303 -1861.477211 -1709.967045
46073    gdb_46074               O=C1NCC(N1)C1CN1       2.96241    1.322160    1.143630   3.6403   71.28 -0.2442  0.0567  0.3010  1113.9993  0.150772 -435.284207 -435.276041 -435.275097 -435.317749  30.519 -1714.183906 -1725.056754 -1735.132666 -1591.738074
46074    gdb_46075               O=C1NCC(N1)C1CO1       3.80884    1.074830    0.926200   4.7857   68.72 -0.2493  0.0571  0.3064  1242.8312  0.138145 -455.167232 -455.159299 -455.158355 -455.200436  29.538 -1653.051979 -1663.182484 -1672.665400 -1537.131614
46075    gdb_46076               O=C1NCC(O1)C1CC1       4.33593    1.000150    0.849260   4.9949   72.61 -0.2587  0.0543  0.3130  1336.9042  0.149555 -439.126081 -439.118044 -439.117099 -439.159393  30.108 -1775.833527 -1786.787952 -1796.863236 -1653.603559
46076    gdb_46077               O=C1NCC(O1)C1CN1       3.45731    1.208450    1.013770   3.9258   68.13 -0.2546  0.0448  0.2994  1168.6193  0.138624 -455.165618 -455.157817 -455.156872 -455.198616  28.945 -1652.039179 -1662.252516 -1671.734804 -1535.989547
46077    gdb_46078               O=C1NCC(O1)C1CO1       3.38568    1.249970    1.057270   4.5008   64.59 -0.2639  0.0502  0.3140  1125.1487  0.125788 -475.045704 -475.037979 -475.037035 -475.078909  28.152 -1589.063004 -1598.435478 -1607.325398 -1479.880830
46078    gdb_46079               O=C1OCC(O1)C1CC1       4.47017    0.998960    0.852770   5.4940   68.93 -0.2855  0.0437  0.3292  1317.5942  0.137052 -459.002121 -458.994251 -458.993307 -459.035550  28.807 -1710.318450 -1720.489116 -1729.972032 -1594.899465
46079    gdb_46080               O=C1OCC(O1)C1CN1       3.55378    1.206550    1.023530   4.1799   64.46 -0.2629  0.0325  0.2954  1147.3897  0.126094 -475.040445 -475.032825 -475.031881 -475.073529  27.629 -1585.762934 -1595.201297 -1604.091217 -1476.504832
46080    gdb_46081               O=C1OCC(O1)C1CO1       3.05043    1.423800    1.209350   5.5734   60.68 -0.2850  0.0413  0.3263  1027.9102  0.113266 -494.921242 -494.913730 -494.912786 -494.954445  26.777 -1523.232917 -1531.850498 -1540.147422 -1420.787053
46081    gdb_46082               N=C1OCC(C=C1)C#C       4.90169    1.035480    0.887150   2.8366   80.80 -0.2556 -0.0393  0.2164  1255.4924  0.124903 -400.732193 -400.724248 -400.723304 -400.764825  30.276 -1665.683735 -1674.919412 -1683.809332 -1556.654046
46082    gdb_46083               N=C1OCC(C=C1)C#N       4.90271    1.038810    0.888520   1.3046   75.36 -0.2719 -0.0563  0.2156  1226.3840  0.114532 -416.837656 -416.830059 -416.829115 -416.870113  28.266 -1583.258545 -1591.823416 -1600.120340 -1480.496416
46083    gdb_46084               O=C1CCC(C=C1)C#C       4.43561    1.005810    0.864090   3.0425   82.01 -0.2422 -0.0550  0.1872  1296.8507  0.135959 -384.693445 -384.685274 -384.684330 -384.726379  31.241 -1789.973188 -1799.956228 -1809.439144 -1674.755633
46084    gdb_46085               O=C1CCC(C=C1)C#N       4.44797    1.008250    0.864170   2.0297   76.43 -0.2568 -0.0713  0.1855  1268.3435  0.125692 -400.799834 -400.792024 -400.791080 -400.832584  29.180 -1708.129071 -1717.449462 -1726.339382 -1599.173429
46085    gdb_46086               O=C1CNC(C=C1)C#C       4.45061    1.038360    0.894320   2.8296   78.29 -0.2228 -0.0590  0.1637  1251.0544  0.124452 -400.726492 -400.718386 -400.717442 -400.759457  30.691 -1662.106306 -1671.240955 -1680.130875 -1553.285578
46086    gdb_46087               O=C1CNC(C=C1)C#N       4.51953    1.037500    0.890000   1.7739   72.73 -0.2405 -0.0761  0.1644  1226.0734  0.114099 -416.831290 -416.823539 -416.822595 -416.864061  28.686 -1579.263823 -1587.732057 -1596.028981 -1476.698732
46087    gdb_46088               O=C1COC(C=C1)C#C       4.67514    1.052530    0.902230   3.0924   75.20 -0.2418 -0.0642  0.1775  1226.3280  0.111379 -420.602046 -420.594065 -420.593121 -420.634898  29.825 -1596.286260 -1604.610794 -1612.907718 -1494.132187
46088    gdb_46089               O=C1COC(C=C1)C#N       4.67262    1.056150    0.903720   2.8077   69.71 -0.2593 -0.0817  0.1776  1198.2159  0.100983 -436.705687 -436.698041 -436.697096 -436.738377  27.862 -1512.717749 -1520.363318 -1528.066619 -1416.839393
46089    gdb_46090               O=C1NCC(C=C1)C#C       4.89491    1.013790    0.867330   3.5725   77.89 -0.2462 -0.0396  0.2065  1268.5053  0.125263 -400.757610 -400.749584 -400.748640 -400.790272  30.571 -1681.633131 -1690.817980 -1699.707900 -1572.622268
46090    gdb_46091               O=C1NCC(C=C1)C#N       4.89748    1.017070    0.868690   1.2296   72.55 -0.2612 -0.0568  0.2044  1239.0367  0.114905 -416.863364 -416.855684 -416.854740 -416.895853  28.561 -1599.390547 -1607.903334 -1616.200258 -1496.648498
46091    gdb_46092               O=C1OCC(C=C1)C#C       4.98983    1.031070    0.883880   4.3297   74.27 -0.2703 -0.0546  0.2157  1235.9081  0.112597 -420.630988 -420.623154 -420.622210 -420.663589  29.390 -1614.447625 -1622.864403 -1631.161327 -1512.136048
46092    gdb_46093               O=C1OCC(C=C1)C#N       4.99069    1.033970    0.884900   1.4082   68.98 -0.2861 -0.0724  0.2138  1207.2819  0.102198 -436.735500 -436.728007 -436.727062 -436.767930  27.406 -1531.425674 -1539.167253 -1546.870553 -1435.384167
46093    gdb_46094               N=C1OCC(CC#C)=C1       4.79533    0.895610    0.817260   3.4035   80.62 -0.2446 -0.0308  0.2137  1376.0914  0.123950 -400.739240 -400.730925 -400.729981 -400.772904  30.732 -1670.105791 -1679.109290 -1687.999210 -1561.723691
46094    gdb_46095               N=C1OCC(CC#N)=C1       4.85173    0.893850    0.816330   2.8422   75.60 -0.2578 -0.0471  0.2107  1348.8937  0.113628 -416.845086 -416.837134 -416.836190 -416.878563  28.679 -1587.920937 -1596.263042 -1604.559966 -1485.798867
46095    gdb_46096               C#CCC1=CC(=O)CC1       4.35320    0.882160    0.803650   3.5924   82.31 -0.2359 -0.0435  0.1924  1408.8032  0.134908 -384.699448 -384.690781 -384.689837 -384.733707  31.823 -1793.740124 -1803.411920 -1812.894836 -1679.354019
46096    gdb_46097               C1CC(=O)C=C1CC#N       4.43401    0.881450    0.800410   2.8625   77.16 -0.2485 -0.0588  0.1898  1381.6955  0.124590 -400.805863 -400.797556 -400.796612 -400.839962  29.770 -1711.912323 -1720.920842 -1729.810762 -1603.803190
46097    gdb_46098               C#CCC1=CC(=O)NC1       4.74665    0.884290    0.807730   4.1524   77.78 -0.2422 -0.0279  0.2143  1380.3610  0.123844 -400.764162 -400.755545 -400.754601 -400.798268  31.409 -1685.744570 -1694.558562 -1703.448482 -1577.639830
46098    gdb_46099             C1C(=CC(=O)N1)CC#N       4.81305    0.883950    0.806700   2.9222   72.81 -0.2546 -0.0442  0.2105  1352.0901  0.113575 -416.870466 -416.862243 -416.861299 -416.904313  29.321 -1603.847116 -1612.019165 -1620.316089 -1501.957224
46099    gdb_46100                N=C1CC(CC#C)CO1       4.12786    0.939810    0.883570   2.7169   78.80 -0.2579  0.0260  0.2839  1339.1266  0.147823 -401.939833 -401.931247 -401.930303 -401.973625  32.139 -1795.637084 -1806.247633 -1816.323545 -1673.964344
46100    gdb_46101                N=C1CC(CC#N)CO1       4.11829    0.942930    0.888500   2.1297   73.66 -0.2701  0.0127  0.2828  1306.9299  0.137557 -418.047046 -418.038828 -418.037884 -418.080681  30.057 -1714.310035 -1724.262328 -1733.745244 -1598.916150
46101    gdb_46102                N=C1CCC(CC#C)O1       3.06075    1.117830    0.896390   3.0787   78.80 -0.2554  0.0271  0.2824  1302.3509  0.147559 -401.941750 -401.933091 -401.932147 -401.975727  32.321 -1796.840019 -1807.404760 -1817.480672 -1675.283368
46102    gdb_46103                N=C1CCC(CC#N)O1       3.06978    1.122930    0.900730   4.9887   73.84 -0.2712  0.0140  0.2852  1271.4964  0.137304 -418.048908 -418.040624 -418.039680 -418.082707  30.233 -1715.478457 -1725.389334 -1734.872250 -1600.187483
46103    gdb_46104                N=C1COC(CC#C)O1       3.35644    1.100860    0.892750   1.6048   71.86 -0.2642  0.0163  0.2805  1269.9724  0.123303 -437.864128 -437.855607 -437.854663 -437.898396  30.770 -1611.798282 -1620.671887 -1629.561807 -1503.539174
46104    gdb_46105                N=C1COC(CC#N)O1       3.37360    1.102040    0.893680   3.2241   67.05 -0.2871  0.0034  0.2905  1242.0663  0.112906 -453.970391 -453.962197 -453.961253 -454.004642  28.767 -1529.875100 -1538.064720 -1546.361644 -1427.982698
46105    gdb_46106                N=C1OCC(CC#C)O1       3.34737    1.109530    0.905470   4.2363   71.85 -0.2566  0.0386  0.2952  1258.2074  0.123886 -437.870267 -437.861902 -437.860957 -437.904138  30.467 -1615.650560 -1624.622056 -1633.511349 -1507.142331
46106    gdb_46107                N=C1OCC(CC#N)O1       3.37254    1.108930    0.908560   6.2474   66.96 -0.2706  0.0164  0.2871  1229.4073  0.113600 -453.976020 -453.968037 -453.967092 -454.009672  28.402 -1533.407348 -1541.729372 -1550.025669 -1431.139069
46107    gdb_46108                O=C1CC(CC#C)CN1       4.30323    0.910850    0.847920   3.3075   77.71 -0.2407  0.0323  0.2731  1363.2319  0.148106 -401.966188 -401.957492 -401.956548 -402.000054  32.523 -1812.175083 -1822.716607 -1832.792519 -1690.548779
46108    gdb_46109                O=C1CC(CC#C)CO1       4.26347    0.929480    0.869620   4.0234   73.62 -0.2669  0.0103  0.2772  1327.4050  0.135643 -421.841985 -421.833548 -421.832604 -421.875689  31.195 -1746.507522 -1756.323017 -1765.805933 -1631.517125
46109    gdb_46110                O=C1CC(CC#N)CN1       4.28399    0.915340    0.854000   1.6466   72.61 -0.2528  0.0187  0.2715  1328.9725  0.137869 -418.073797 -418.065485 -418.064541 -418.107471  30.415 -1731.096528 -1740.989835 -1750.472751 -1615.727116
46110    gdb_46111                O=C1CC(CC#N)CO1       4.26478    0.931100    0.872890   3.1323   68.56 -0.2800 -0.0029  0.2772  1296.5644  0.125367 -437.948567 -437.940496 -437.939552 -437.982106  29.127 -1664.784515 -1673.940498 -1682.830418 -1556.067953
46111    gdb_46112                O=C1CCC(CC#C)C1       3.46295    0.928320    0.763540   2.7513   81.10 -0.2382 -0.0153  0.2229  1459.6864  0.158127 -385.896514 -385.887588 -385.886644 -385.930719  33.565 -1917.058193 -1928.344570 -1939.013478 -1789.267240
46112    gdb_46113                O=C1CCC(CC#C)N1       2.98944    1.107810    0.880770   3.7315   77.94 -0.2393  0.0318  0.2711  1310.0034  0.147996 -401.968808 -401.960089 -401.959145 -402.002827  32.570 -1813.819157 -1824.346248 -1834.422160 -1692.288862
46113    gdb_46114                O=C1CCC(CC#C)O1       3.46298    1.011030    0.819280   4.3231   74.56 -0.2660  0.0123  0.2783  1361.5607  0.135319 -421.845049 -421.836537 -421.835593 -421.878894  31.411 -1748.430209 -1758.198642 -1767.681558 -1633.528291
46114    gdb_46115                O=C1CCC(CC#N)C1       3.51375    0.923780    0.762520   4.5568   76.17 -0.2491 -0.0258  0.2233  1432.3827  0.147942 -402.004319 -401.995766 -401.994822 -402.038368  31.453 -1836.102629 -1846.733887 -1856.809799 -1714.591159
46115    gdb_46116                O=C1CCC(CC#N)N1       3.03646    1.098790    0.878920   5.0572   73.00 -0.2519  0.0167  0.2686  1286.1430  0.137663 -418.075692 -418.067322 -418.066378 -418.109570  30.550 -1732.285658 -1742.142569 -1751.625485 -1617.044257
46116    gdb_46117                O=C1CCC(CC#N)O1       3.13161    1.106930    0.890540   6.5516   69.00 -0.2800 -0.0019  0.2781  1262.3282  0.125096 -437.950143 -437.941988 -437.941044 -437.983908  29.305 -1665.773469 -1674.876742 -1683.766662 -1557.198724
46117    gdb_46118                C#CCN1CCC(=O)C1       3.14204    1.078370    0.890780   2.3486   77.53 -0.2177 -0.0206  0.1971  1303.6519  0.146399 -401.921100 -401.912356 -401.911412 -401.955191  32.629 -1783.881958 -1794.393361 -1804.469273 -1662.396843
46118    gdb_46119                C1CN(CC1=O)CC#N       3.24408    1.057570    0.881340   4.4567   72.44 -0.2347 -0.0334  0.2013  1286.6126  0.136022 -418.027448 -418.019018 -418.018074 -418.061593  30.616 -1702.012113 -1711.831374 -1721.314290 -1586.938258
46119    gdb_46120                O=C1CNC(CC#N)C1       4.21073    0.915360    0.850240   3.0856   72.18 -0.2389 -0.0346  0.2043  1334.7679  0.136583 -418.039919 -418.031408 -418.030464 -418.074133  30.904 -1709.837778 -1719.606211 -1729.089127 -1594.807221
46120    gdb_46121                O=C1COC(CC#C)C1       4.20237    0.942020    0.878300   1.5640   73.95 -0.2484 -0.0299  0.2185  1320.5329  0.134057 -421.812077 -421.803398 -421.802454 -421.846188  31.967 -1727.739982 -1737.403621 -1746.886537 -1613.004982
46121    gdb_46122                O=C1COC(CC#C)O1       3.73163    1.026330    0.838210   2.7643   67.57 -0.2735 -0.0012  0.2723  1304.3087  0.111182 -457.766208 -457.757924 -457.756980 -457.800003  29.780 -1562.623539 -1570.757311 -1579.054235 -1460.805184
46122    gdb_46123                O=C1COC(CC#N)C1       4.22451    0.942970    0.878720   3.1346   68.92 -0.2623 -0.0422  0.2201  1291.8671  0.123830 -437.919392 -437.911079 -437.910135 -437.953351  29.871 -1646.476939 -1655.481066 -1664.370986 -1538.023931
46123    gdb_46124                O=C1COC(CC#N)O1       5.55025    0.904700    0.804740   1.2209   62.73 -0.2928 -0.0156  0.2771  1314.4053  0.100809 -473.871795 -473.863849 -473.862905 -473.905409  27.771 -1480.276161 -1487.732850 -1495.436778 -1384.721600
46124    gdb_46125                O=C1NC(CC#C)CO1       3.19455    1.130910    0.913980   4.7830   70.28 -0.2623  0.0316  0.2939  1240.4813  0.124773 -437.903881 -437.895615 -437.894670 -437.937408  30.435 -1636.743647 -1645.777267 -1654.666559 -1528.019556
46125    gdb_46126                O=C1NC(CC#N)CO1       3.23984    1.122760    0.913020   4.9320   65.45 -0.2788  0.0104  0.2892  1216.4922  0.114333 -454.009593 -454.001649 -454.000704 -454.043019  28.501 -1554.474707 -1562.821205 -1571.117501 -1452.064611
46126    gdb_46127                O=C1NCC(CC#C)N1       3.08427    1.141880    0.916120   3.9963   74.12 -0.2472  0.0386  0.2859  1255.0211  0.137243 -418.026422 -418.017985 -418.017041 -418.059879  31.723 -1701.368289 -1711.183158 -1720.666074 -1585.862708
46127    gdb_46128                O=C1NCC(CC#C)O1       3.69962    1.007740    0.824070   4.8845   70.94 -0.2650  0.0393  0.3043  1333.0788  0.124454 -437.903215 -437.894829 -437.893884 -437.936930  30.687 -1636.325726 -1645.284045 -1654.173337 -1527.719606
46128    gdb_46129                O=C1NCC(CC#N)N1       3.12439    1.135460    0.916960   5.6051   69.20 -0.2607  0.0180  0.2787  1229.4863  0.126873 -434.133060 -434.124970 -434.124026 -434.166384  29.724 -1619.680423 -1628.823856 -1637.713776 -1510.468756
46129    gdb_46130                O=C1NCC(CC#N)O1       3.32434    1.107370    0.900020   7.1255   65.64 -0.2790  0.0188  0.2979  1231.7877  0.114254 -454.009149 -454.001166 -454.000222 -454.042637  28.553 -1554.196093 -1562.518118 -1570.815042 -1451.824903
46130    gdb_46131                O=C1OCC(CC#C)O1       3.81593    1.006400    0.827620   5.0140   67.19 -0.2787  0.0314  0.3102  1312.3115  0.111961 -457.778675 -457.770460 -457.769516 -457.812570  29.330 -1570.446694 -1578.623764 -1586.920688 -1468.691090
46131    gdb_46132                O=C1OCC(CC#N)O1       3.47322    1.088540    0.892660   6.0257   62.04 -0.3085  0.0103  0.3187  1222.6672  0.101728 -473.883656 -473.875843 -473.874899 -473.917334  27.223 -1487.719045 -1495.259193 -1502.963121 -1392.204645
46132    gdb_46133                N=C1CCC(CO1)C#C       4.41966    1.006640    0.860760   2.5242   80.15 -0.2595  0.0156  0.2750  1313.9518  0.148474 -401.936124 -401.927724 -401.926780 -401.969291  31.972 -1793.309653 -1804.036919 -1814.112831 -1671.244720
46133    gdb_46134                N=C1CCC(CO1)C#N       4.40964    1.010070    0.862840   1.4345   74.84 -0.2754  0.0008  0.2762  1283.8305  0.138158 -418.042412 -418.034366 -418.033421 -418.075397  29.937 -1711.402158 -1721.462382 -1730.944671 -1595.600392
46134    gdb_46135                N=C1CNC(CO1)C#C       4.56498    1.027400    0.876960   2.5500   76.85 -0.2369  0.0115  0.2484  1278.3202  0.136977 -417.970056 -417.961744 -417.960800 -418.003178  31.389 -1665.998117 -1675.891424 -1685.374340 -1550.282320
46135    gdb_46136                N=C1CNC(CO1)C#N       4.56762    1.030210    0.878340   1.6241   71.56 -0.2565 -0.0052  0.2513  1249.3061  0.126581 -434.074762 -434.066794 -434.065850 -434.107696  29.411 -1583.097903 -1592.317893 -1601.207813 -1473.641508
46136    gdb_46137                N=C1COC(CO1)C#C       4.78243    1.042260    0.886880   2.6916   73.69 -0.2608  0.0073  0.2681  1251.6215  0.124047 -437.847137 -437.838960 -437.838016 -437.880150  30.511 -1601.136277 -1610.225745 -1619.115665 -1492.089645
46137    gdb_46138                N=C1COC(CO1)C#N       4.77150    1.045480    0.888970   2.3655   68.41 -0.2808 -0.0118  0.2690  1222.7288  0.113590 -453.950369 -453.942521 -453.941577 -453.983211  28.581 -1517.311114 -1525.717852 -1534.014776 -1414.534553
46138    gdb_46139                N=C1OCC(CO1)C#C       4.91601    1.026310    0.878570   4.2728   73.53 -0.2527  0.0283  0.2810  1258.3197  0.124507 -437.860475 -437.852252 -437.851308 -437.893755  30.358 -1609.505992 -1618.566594 -1627.456514 -1500.626905
46139    gdb_46140                N=C1OCC(CO1)C#N       4.89793    1.029940    0.880880   1.4165   68.40 -0.2694  0.0059  0.2753  1228.5244  0.114110 -453.964651 -453.956778 -453.955834 -453.997724  28.369 -1526.273198 -1534.664248 -1542.961172 -1423.641591
46140    gdb_46141                C#CC1CCC(=O)CC1       4.00524    0.986450    0.851160   2.4144   81.69 -0.2396 -0.0160  0.2236  1344.3429  0.159478 -385.898497 -385.889921 -385.888977 -385.931810  32.947 -1918.302543 -1929.808548 -1940.477456 -1789.951852
46141    gdb_46142                C1CC(=O)CCC1C#N       4.01484    0.988370    0.850890   2.5429   76.35 -0.2527 -0.0292  0.2235  1315.7277  0.149259 -402.006068 -401.997850 -401.996905 -402.039209  30.864 -1837.200142 -1848.041615 -1858.116900 -1715.118894
46142    gdb_46143                O=C1CCC(CN1)C#C       4.54966    0.978060    0.833450   3.2335   78.70 -0.2405  0.0254  0.2659  1333.9692  0.148913 -401.965763 -401.957269 -401.956325 -401.999059  32.213 -1811.908392 -1822.576673 -1832.652585 -1689.924408
46143    gdb_46144                O=C1CCC(CN1)C#N       4.53819    0.981160    0.835050   0.7142   73.46 -0.2543  0.0099  0.2641  1303.8065  0.138614 -418.072361 -418.064216 -418.063272 -418.105482  30.173 -1730.195425 -1740.193526 -1749.676442 -1614.479001
46144    gdb_46145                O=C1CCC(CO1)C#C       4.58871    0.994160    0.847010   3.9391   74.90 -0.2643  0.0061  0.2704  1303.3578  0.136070 -421.836918 -421.828562 -421.827618 -421.870228  31.180 -1743.327934 -1753.194258 -1762.677174 -1628.090298
46145    gdb_46146                O=C1CCC(CO1)C#N       4.57942    0.996810    0.848370   1.7271   69.71 -0.2790 -0.0093  0.2697  1273.9211  0.125728 -437.942464 -437.934451 -437.933506 -437.975605  29.167 -1660.954827 -1670.147206 -1679.036499 -1551.988517
46146    gdb_46147                O=C1CCC(NC1)C#C       4.10378    1.009150    0.869510   2.1400   78.50 -0.2186 -0.0207  0.1979  1306.8057  0.147978 -401.931857 -401.923355 -401.922411 -401.965150  32.407 -1790.632072 -1801.295332 -1811.371244 -1668.646205
46147    gdb_46148                O=C1CCC(NC1)C#N       4.13612    1.009730    0.867280   2.4620   73.13 -0.2357 -0.0347  0.2010  1280.0167  0.137684 -418.038034 -418.029887 -418.028943 -418.071143  30.375 -1708.654924 -1718.651770 -1728.134686 -1592.930969
46148    gdb_46149                O=C1CCC(OC1)C#C       4.38791    1.015550    0.866860   2.6756   75.15 -0.2376 -0.0265  0.2111  1288.7043  0.134900 -421.808548 -421.800157 -421.799213 -421.841782  31.573 -1725.525503 -1735.369864 -1744.852780 -1610.240177
46149    gdb_46150                O=C1CCC(OC1)C#N       4.39109    1.017860    0.867390   3.1500   69.84 -0.2542 -0.0409  0.2133  1260.5331  0.124551 -437.913391 -437.905340 -437.904395 -437.946459  29.584 -1642.711258 -1651.879792 -1660.769084 -1533.699139
46150    gdb_46151                O=C1CNC(CN1)C#C       4.67079    1.001520    0.852250   3.4065   75.17 -0.2223  0.0221  0.2445  1295.0787  0.137376 -417.999956 -417.991536 -417.990592 -418.033185  31.708 -1684.760636 -1694.586172 -1704.069088 -1569.111982
46151    gdb_46152                O=C1CNC(CN1)C#N       4.66355    1.004640    0.853960   1.6039   69.96 -0.2399  0.0038  0.2436  1265.4792  0.127009 -434.105147 -434.097072 -434.096128 -434.138192  29.716 -1602.164764 -1611.317610 -1620.207530 -1492.778023
46152    gdb_46153                O=C1CNC(CO1)C#C       4.71727    1.017320    0.865450   3.6295   71.44 -0.2356  0.0044  0.2400  1265.3233  0.124570 -437.870922 -437.862657 -437.861713 -437.904146  30.615 -1616.061578 -1625.095825 -1633.985745 -1507.147351
46153    gdb_46154                O=C1CNC(CO1)C#N       4.71342    1.019720    0.866650   0.5102   66.29 -0.2546 -0.0118  0.2427  1236.7127  0.114148 -453.974878 -453.966947 -453.966003 -454.007926  28.660 -1532.690732 -1541.045387 -1549.342311 -1430.043438
46154    gdb_46155                O=C1COC(CN1)C#C       4.81224    1.021800    0.869020   3.4495   72.09 -0.2422  0.0159  0.2581  1262.5343  0.124468 -437.877403 -437.869150 -437.868206 -437.910439  30.799 -1620.128464 -1629.170241 -1638.060161 -1511.096265
46155    gdb_46156                O=C1COC(CN1)C#N       4.80334    1.024820    0.870540   2.2158   66.91 -0.2591 -0.0050  0.2541  1233.7399  0.114028 -453.981105 -453.973176 -453.972232 -454.013980  28.860 -1536.598231 -1544.954141 -1553.251065 -1433.842377
46156    gdb_46157                O=C1COC(CO1)C#C       4.86241    1.037140    0.882000   3.5025   68.39 -0.2601 -0.0001  0.2600  1233.6663  0.111699 -457.748224 -457.740130 -457.739186 -457.781247  29.673 -1551.338417 -1559.591416 -1567.888340 -1449.035625
46157    gdb_46158                O=C1COC(CO1)C#N       4.85566    1.039720    0.883210   0.9163   63.25 -0.2794 -0.0177  0.2617  1205.6031  0.101219 -473.850642 -473.842866 -473.841922 -473.883517  27.761 -1467.002463 -1474.565829 -1482.269757 -1370.984173
46158    gdb_46159                C#CC1OCC(=O)CO1       4.74497    1.054560    0.891340   1.9868   67.99 -0.2451 -0.0380  0.2071  1226.6526  0.110562 -457.724763 -457.716584 -457.715640 -457.757954  30.036 -1536.616429 -1544.816089 -1553.113013 -1434.419058
46159    gdb_46160              C1C(=O)COC(O1)C#N       4.74266    1.057230    0.892640   3.3098   62.80 -0.2639 -0.0536  0.2103  1199.0496  0.100130 -473.827148 -473.819291 -473.818347 -473.860179  28.122 -1452.259766 -1459.772304 -1467.476232 -1356.339368
46160    gdb_46161                C#CC1CNC(=O)NC1       4.80800    0.997360    0.850620   3.6223   75.12 -0.2412  0.0401  0.2812  1294.7912  0.137759 -418.024944 -418.016432 -418.015488 -418.058220  31.892 -1700.440831 -1710.208636 -1719.691552 -1584.821670
46161    gdb_46162              C1C(CNC(=O)N1)C#N       4.79843    1.000580    0.852390   0.0565   70.02 -0.2565  0.0193  0.2758  1264.7947  0.127380 -434.130861 -434.122686 -434.121742 -434.163983  29.890 -1618.300530 -1627.390626 -1636.280546 -1508.962107
46162    gdb_46163                O=C1NCC(CO1)C#C       4.90310    1.010690    0.864870   4.7952   71.60 -0.2579  0.0318  0.2896  1265.0833  0.125222 -437.898350 -437.890061 -437.889117 -437.931638  30.540 -1633.272895 -1642.292082 -1651.182002 -1524.398829
46163    gdb_46164                O=C1NCC(CO1)C#N       4.89266    1.013610    0.866480   2.1511   66.55 -0.2736  0.0095  0.2831  1235.6944  0.114827 -454.003045 -453.995091 -453.994147 -454.036179  28.551 -1550.365779 -1558.706001 -1567.002925 -1447.772450
46164    gdb_46165                C#CC1COC(=O)OC1       5.00690    1.021920    0.875790   5.3344   68.18 -0.2846  0.0231  0.3077  1238.9538  0.112492 -457.768618 -457.760536 -457.759592 -457.801848  29.281 -1564.135836 -1572.396364 -1580.693288 -1461.962938
46165    gdb_46166              C1C(COC(=O)O1)C#N       4.99524    1.024520    0.876940   1.7168   63.20 -0.3016 -0.0001  0.3014  1210.3458  0.102054 -473.871971 -473.864215 -473.863270 -473.905064  27.321 -1480.386602 -1487.962518 -1495.665819 -1384.505110
46166    gdb_46167               N=C1NCC1(C#C)C#N       1.88553    1.658210    1.321420   5.4491   74.41 -0.2582  0.0009  0.2591  1042.0481  0.099782 -395.685825 -395.677198 -395.676254 -395.719183  31.314 -1476.054908 -1483.084891 -1490.788819 -1380.491562
46167    gdb_46168               N=C1NCC1(C#N)C#N       1.89386    1.670250    1.332250   6.6401   69.36 -0.2757 -0.0218  0.2539  1017.2613  0.089374 -411.787678 -411.779397 -411.778453 -411.820847  29.325 -1391.364411 -1397.722332 -1404.833264 -1302.059840
46168    gdb_46169               N=C1OCC1(C#C)C#C       1.90123    1.657570    1.295160   2.1719   74.84 -0.2701  0.0073  0.2774  1052.2316  0.098171 -399.461531 -399.452921 -399.451977 -399.494854  31.711 -1496.183514 -1503.224792 -1510.928720 -1400.958396
46169    gdb_46170               N=C1OCC1(C#C)C#N       1.92269    1.656970    1.305780   4.1133   69.81 -0.2914 -0.0125  0.2788  1027.6477  0.087764 -415.565025 -415.556764 -415.555819 -415.598177  29.664 -1412.522759 -1418.893858 -1426.004162 -1323.567711
46170    gdb_46171               N=C1OCC1(C#N)C#N       1.93148    1.666710    1.316810   4.3554   64.91 -0.3146 -0.0345  0.2801  1003.2393  0.077326 -431.664928 -431.657017 -431.656073 -431.697867  27.697 -1326.608619 -1332.310166 -1338.828102 -1243.897286
46171    gdb_46172               C#CC1(CCC1=O)C#C       1.83504    1.658530    1.296630   2.5799   78.85 -0.2415 -0.0365  0.2050  1074.4794  0.108703 -383.420288 -383.411271 -383.410327 -383.454294  33.148 -1618.907332 -1626.582394 -1634.879318 -1517.733428
46172    gdb_46173               O=C1CCC1(C#C)C#N       1.85786    1.655490    1.301760   4.4431   73.68 -0.2648 -0.0564  0.2084  1051.6464  0.098381 -399.525201 -399.516536 -399.515592 -399.559133  31.035 -1536.137012 -1543.143777 -1550.847705 -1441.294047
46173    gdb_46174             C1CC(C1=O)(C#N)C#N       1.85820    1.659800    1.313800   5.4449   68.58 -0.2927 -0.0769  0.2158  1028.6520  0.087957 -415.626750 -415.618420 -415.617476 -415.660573  29.039 -1451.255752 -1457.583553 -1464.694485 -1362.721762
46174    gdb_46175             C#CC1(C(=O)CN1)C#C       1.86628    1.667760    1.309110   2.3550   75.87 -0.2482 -0.0419  0.2064  1051.7826  0.097352 -399.455907 -399.447087 -399.446143 -399.489520  32.332 -1492.654403 -1499.563905 -1507.267833 -1397.611263
46175    gdb_46176               O=C1CNC1(C#C)C#N       1.89724    1.662600    1.313160   3.2709   70.71 -0.2716 -0.0618  0.2098  1028.9333  0.086951 -415.559323 -415.550860 -415.549916 -415.592720  30.300 -1408.944703 -1415.189045 -1422.299977 -1320.143394
46176    gdb_46177           C1C(=O)C(N1)(C#N)C#N       1.89757    1.668980    1.321980   5.0047   65.50 -0.2990 -0.0822  0.2168  1006.6085  0.076474 -431.659634 -431.651503 -431.650558 -431.692841  28.378 -1323.286587 -1328.850081 -1335.367390 -1240.743425
46177    gdb_46178             C#CC1(C(=O)CO1)C#C       1.85880    1.690230    1.323110   0.5906   72.57 -0.2580 -0.0488  0.2092  1033.8365  0.084603 -419.333847 -419.325165 -419.324220 -419.367430  31.347 -1428.331593 -1434.439138 -1441.549443 -1340.007191
46178    gdb_46179               O=C1COC1(C#C)C#N       1.88257    1.684860    1.329210   3.8301   67.29 -0.2821 -0.0696  0.2125  1011.2845  0.074162 -435.435560 -435.427208 -435.426264 -435.469011  29.344 -1343.553245 -1348.978688 -1355.496624 -1261.523386
46179    gdb_46180           C1C(=O)C(O1)(C#N)C#N       1.89367    1.688570    1.335660   4.3991   62.12 -0.3125 -0.0914  0.2211   989.2170  0.063643 -451.533478 -451.525463 -451.524519 -451.566695  27.446 -1256.393500 -1261.141233 -1267.066173 -1180.594178
46180    gdb_46181               C#CC1(CNC1=O)C#C       1.86923    1.659650    1.303660   3.5580   75.37 -0.2465  0.0142  0.2607  1051.7887  0.098275 -399.489216 -399.480390 -399.479446 -399.522743  32.266 -1513.556101 -1520.461837 -1528.165765 -1418.458994
46181    gdb_46182               C#CC1(COC1=O)C#C       1.90187    1.672030    1.293870   3.5086   70.28 -0.2677 -0.0111  0.2566  1034.6301  0.086278 -419.366455 -419.358002 -419.357058 -419.399709  30.629 -1448.793407 -1455.044651 -1462.155583 -1360.262554
46182    gdb_46183               O=C1OCC1(C#C)C#N       1.92616    1.667380    1.301950   4.4092   65.35 -0.2922 -0.0318  0.2604  1011.2179  0.075894 -435.468599 -435.460500 -435.459556 -435.501670  28.579 -1364.285515 -1369.869717 -1376.387653 -1282.017202
46183    gdb_46184           C1C(C(=O)O1)(C#N)C#N       1.93975    1.671200    1.309840   3.9551   60.57 -0.3245 -0.0538  0.2708   988.2823  0.065416 -451.567101 -451.559343 -451.558399 -451.599968  26.639 -1277.492235 -1282.401238 -1288.326178 -1201.473285
46184    gdb_46185               N=C1OCC11C2CC1C2       3.16523    1.598420    1.222710   2.4533   77.37 -0.2596  0.0197  0.2793  1027.9209  0.149631 -401.893369 -401.886268 -401.885323 -401.924891  28.399 -1766.480506 -1778.022906 -1788.098191 -1643.383320
46185    gdb_46186               N=C1OCC11C2CC1O2       3.25037    1.583280    1.211090   0.6446   69.87 -0.2496  0.0082  0.2578   998.1992  0.124881 -437.803175 -437.796143 -437.795199 -437.834738  27.437 -1573.549726 -1583.357692 -1592.247612 -1463.593206
46186    gdb_46187               N=C1OCC11C2CN1C2       3.22959    1.646650    1.256770   2.8113   73.91 -0.2435  0.0051  0.2486   992.6143  0.137848 -417.916744 -417.909769 -417.908825 -417.948130  27.666 -1632.544357 -1643.276644 -1652.759560 -1515.739204
46187    gdb_46188               O=C1CCC11C2CC1C2       2.98953    1.611880    1.211180   2.6073   80.60 -0.2329 -0.0253  0.2076  1054.4686  0.160018 -385.847472 -385.839933 -385.838989 -385.879998  29.768 -1886.283896 -1898.440628 -1909.109536 -1757.439356
46188    gdb_46189               O=C1CCC11C2CC1O2       3.06686    1.596370    1.199530   1.2509   73.01 -0.2322 -0.0369  0.1953  1024.7224  0.135175 -421.757528 -421.750053 -421.749109 -421.790054  28.848 -1693.509994 -1703.929153 -1713.412069 -1577.780392
46189    gdb_46190               O=C1CCC11C2CN1C2       3.05090    1.654260    1.241900   3.0516   77.18 -0.2370 -0.0380  0.1991  1020.6117  0.148246 -401.871191 -401.863788 -401.862844 -401.903488  29.036 -1752.563611 -1763.916504 -1773.992416 -1629.952745
46190    gdb_46191               O=C1CNC11C2CC1C2       3.05542    1.631700    1.229540   2.4030   77.05 -0.2354 -0.0292  0.2062  1026.7414  0.148865 -401.887925 -401.880618 -401.879674 -401.919745  29.047 -1763.064347 -1774.477480 -1784.553392 -1640.154159
46191    gdb_46192               O=C1CNC11C2CC1N2       3.09886    1.615990    1.217870   2.1891   73.28 -0.2282 -0.0377  0.1905  1012.4383  0.137271 -417.920109 -417.912828 -417.911883 -417.952039  28.467 -1634.655925 -1645.196194 -1654.678482 -1518.192137
46192    gdb_46193               O=C1CNC11C2CC1O2       3.14229    1.613430    1.219630   1.4037   69.69 -0.2367 -0.0393  0.1975   996.8698  0.123948 -437.797131 -437.789919 -437.788975 -437.828867  28.151 -1569.757062 -1579.452076 -1588.341996 -1459.909101
46193    gdb_46194               O=C1COC11C2CC1C2       3.09572    1.648820    1.242970   1.1461   73.59 -0.2524 -0.0360  0.2163  1005.1691  0.136323 -421.770644 -421.763504 -421.762559 -421.802305  28.059 -1701.740402 -1712.369777 -1721.852066 -1585.468004
46194    gdb_46195               O=C1COC11C2CC1N2       3.14760    1.629030    1.230430   1.1041   69.92 -0.2342 -0.0445  0.1897   991.6534  0.124723 -437.802877 -437.795774 -437.794830 -437.834590  27.485 -1573.362728 -1583.126141 -1592.016061 -1463.500335
46195    gdb_46196               O=C1COC11C2CC1O2       3.18345    1.628680    1.229060   0.9343   66.14 -0.2434 -0.0487  0.1947   977.4252  0.111324 -457.675553 -457.668485 -457.667540 -457.707233  27.134 -1505.736711 -1514.633534 -1522.929830 -1402.591174
46196    gdb_46197               O=C1NCC11C2CC1C2       3.10654    1.615720    1.223750   3.4314   77.00 -0.2411  0.0290  0.2702  1025.2412  0.149528 -401.916790 -401.909391 -401.908447 -401.948722  28.984 -1781.177394 -1792.532797 -1802.608709 -1658.337487
46197    gdb_46198               O=C1NCC11C2CC1O2       3.19131    1.598330    1.211220   2.2261   69.54 -0.2387  0.0179  0.2565   995.7913  0.124875 -437.826996 -437.819717 -437.818773 -437.858847  27.963 -1588.497618 -1598.150589 -1607.040509 -1478.721821
46198    gdb_46199               O=C1NCC11C2CN1C2       3.17037    1.663100    1.257040   3.7449   73.45 -0.2395  0.0148  0.2543   990.4329  0.137836 -417.940385 -417.933155 -417.932211 -417.972063  28.204 -1647.379297 -1657.951569 -1667.434485 -1530.757377
46199    gdb_46200               O=C1OCC11C2CC1C2       3.19721    1.595220    1.225610   4.1070   72.22 -0.2665  0.0025  0.2690  1009.3720  0.137680 -421.797851 -421.790899 -421.789955 -421.829305  27.349 -1718.813039 -1729.560386 -1739.043302 -1602.410747
46200    gdb_46201               O=C1OCC11C2CC1O2       3.28691    1.576260    1.211840   2.1893   64.84 -0.2546 -0.0096  0.2451   980.7002  0.112886 -457.706576 -457.699693 -457.698749 -457.738079  26.392 -1525.203923 -1534.216834 -1542.513758 -1421.947317
46201    gdb_46202               O=C1OCC11C2CN1C2       3.26429    1.640790    1.258530   4.3442   68.77 -0.2533 -0.0123  0.2410   975.0582  0.125854 -437.820123 -437.813290 -437.812345 -437.851455  26.631 -1584.184749 -1594.117589 -1603.006881 -1474.083274
46202    gdb_46203               N=C1OCC11C2CCC12       3.05929    1.528560    1.219800   2.5654   77.13 -0.2551  0.0255  0.2806  1049.4817  0.149108 -401.913256 -401.905754 -401.904810 -401.945277  29.257 -1778.959777 -1790.250547 -1800.326459 -1656.175719
46203    gdb_46204               N=C1OCC11C2CCN12       3.10948    1.584230    1.251840   1.6281   73.61 -0.2454  0.0103  0.2557  1012.6073  0.137448 -417.951784 -417.944456 -417.943511 -417.983587  28.430 -1654.532273 -1665.043048 -1674.525337 -1537.988791
46204    gdb_46205               N=C1OCC11C2COC12       3.18340    1.528920    1.218850   3.4594   70.38 -0.2417  0.0199  0.2616  1012.2164  0.124895 -437.822941 -437.815677 -437.814733 -437.854864  27.713 -1585.953069 -1595.615452 -1604.505372 -1476.222453
46205    gdb_46206               O=C1CCC11C2CCC12       2.95883    1.534240    1.214710   2.7542   80.72 -0.2261 -0.0174  0.2087  1075.0925  0.159573 -385.870733 -385.862841 -385.861896 -385.903385  30.614 -1900.880383 -1912.815604 -1923.483885 -1772.114909
46206    gdb_46207               O=C1CCC11C2CCN12       3.00351    1.586020    1.245380   1.9055   77.52 -0.2402 -0.0312  0.2091  1039.1092  0.147846 -401.909060 -401.901322 -401.900377 -401.941536  29.799 -1776.326749 -1787.469427 -1797.544711 -1653.828207
46207    gdb_46208               O=C1CCC11C2COC12       3.06078    1.540930    1.219190   3.7143   74.14 -0.2277 -0.0211  0.2066  1035.6237  0.135444 -421.782245 -421.774612 -421.773668 -421.814707  29.033 -1709.020134 -1719.340147 -1728.823063 -1593.250371
46208    gdb_46209               O=C1CNC11C2CCC12       2.99051    1.543490    1.221710   2.3924   77.07 -0.2282 -0.0229  0.2053  1052.7062  0.148200 -401.905692 -401.897933 -401.896988 -401.938144  29.946 -1774.213299 -1785.342799 -1795.418083 -1651.699697
46209    gdb_46210               O=C1CNC11C2COC12       3.10190    1.546760    1.221740   2.9096   70.48 -0.2253 -0.0278  0.1975  1014.9068  0.124023 -437.816126 -437.808629 -437.807684 -437.848406  28.379 -1581.676595 -1591.192769 -1600.082062 -1472.169999
46210    gdb_46211               O=C1COC11C2CCC12       3.01266    1.544360    1.223440   1.3352   73.60 -0.2422 -0.0300  0.2123  1037.3987  0.135394 -421.784901 -421.777270 -421.776326 -421.817245  29.132 -1710.686798 -1721.008066 -1730.490982 -1594.842989
46211    gdb_46212               O=C1COC11C2COC12       3.12638    1.545180    1.221050   2.2505   67.03 -0.2323 -0.0350  0.1973  1000.8187  0.111217 -457.694373 -457.686991 -457.686047 -457.726590  27.574 -1517.546430 -1526.246215 -1534.543139 -1414.737866
46212    gdb_46213               O=C1NCC11C2CCC12       3.00452    1.552630    1.226170   3.4697   76.82 -0.2346  0.0344  0.2690  1045.6369  0.148795 -401.936696 -401.928725 -401.927781 -401.969801  29.972 -1793.668588 -1804.665056 -1814.740968 -1671.564749
46213    gdb_46214               O=C1NCC11C2CCN12       3.05093    1.610760    1.258590   2.5588   73.23 -0.2418  0.0198  0.2616  1008.6261  0.137278 -417.975320 -417.967614 -417.966670 -418.007711  29.098 -1669.301324 -1679.574902 -1689.057818 -1553.126818
46214    gdb_46215               O=C1NCC11C2COC12       3.12458    1.548860    1.223300   4.5935   69.94 -0.2335  0.0256  0.2591  1009.8870  0.124787 -437.846731 -437.839161 -437.838217 -437.879040  28.324 -1600.881508 -1610.351874 -1619.241794 -1491.393110
46215    gdb_46216               O=C1OCC11C2CCC12       3.08820    1.535050    1.228370   4.2387   72.11 -0.2568  0.0083  0.2651  1028.8764  0.137165 -421.818253 -421.810894 -421.809950 -421.850240  28.206 -1731.615478 -1742.107429 -1751.590345 -1615.547648
46216    gdb_46217               O=C1OCC11C2CCN12       3.13785    1.591240    1.260640   3.2217   68.68 -0.2574 -0.0072  0.2502   992.3453  0.125466 -437.855647 -437.848454 -437.847510 -437.887419  27.391 -1606.476378 -1616.183315 -1625.073235 -1496.651008
46217    gdb_46218               O=C1OCC11C2COC12       3.21504    1.532880    1.225450   4.8638   65.40 -0.2507  0.0023  0.2530   992.8602  0.112952 -457.727765 -457.720647 -457.719703 -457.759655  26.651 -1538.500211 -1547.365658 -1555.662582 -1435.486451
46218    gdb_46219                N=C1NCC11OC1C#C       2.93452    1.366710    1.063710   3.8485   74.74 -0.2403 -0.0007  0.2395  1114.1628  0.110966 -416.728989 -416.720681 -416.719736 -416.761944  31.013 -1515.069025 -1523.187736 -1531.484033 -1412.619395
46219    gdb_46220                N=C1NCC11OC1C#N       2.96489    1.371900    1.070270   6.4328   69.40 -0.2546 -0.0199  0.2347  1086.7322  0.100604 -432.831899 -432.823936 -432.822992 -432.864674  29.008 -1431.041805 -1438.487826 -1446.191754 -1334.856598
46220    gdb_46221                N=C1OCC11CC1C#C       2.75441    1.369670    1.096790   2.6288   77.33 -0.2496  0.0117  0.2613  1119.0707  0.123235 -400.693591 -400.685346 -400.684402 -400.726574  31.048 -1641.460633 -1650.508057 -1659.397977 -1532.651199
46221    gdb_46222                N=C1OCC11CC1C#N       2.78494    1.371080    1.103870   5.5627   71.99 -0.2753 -0.0056  0.2698  1092.3003  0.112991 -416.799267 -416.791396 -416.790452 -416.832059  28.935 -1559.169102 -1567.562035 -1575.858959 -1456.617189
46222    gdb_46223                N=C1OCC11NC1C#C       2.84560    1.351890    1.075200   3.5327   74.17 -0.2540  0.0009  0.2549  1113.8891  0.111668 -416.728489 -416.720413 -416.719468 -416.761359  30.194 -1514.755270 -1523.019564 -1531.315860 -1412.252303
46223    gdb_46224                N=C1OCC11NC1C#N       2.88092    1.350690    1.078420   6.2820   68.84 -0.2796 -0.0175  0.2621  1088.9097  0.101290 -432.832353 -432.824627 -432.823683 -432.865043  28.186 -1431.326694 -1438.921435 -1446.625363 -1335.088148
46224    gdb_46225                N=C1OCC11OC1C#C       2.94746    1.359330    1.070220   2.5396   70.32 -0.2679 -0.0125  0.2554  1096.6857  0.098932 -436.611237 -436.603254 -436.602310 -436.644050  29.444 -1453.449523 -1460.883623 -1468.587551 -1357.648352
46225    gdb_46226                N=C1OCC11OC1C#N       2.98068    1.361250    1.074230   5.0175   65.11 -0.2897 -0.0329  0.2568  1071.1224  0.088530 -452.712671 -452.705038 -452.704094 -452.745294  27.452 -1368.496100 -1375.260647 -1382.371579 -1278.953076
46226    gdb_46227                O=C1CCC11CC1C#C       2.66197    1.380700    1.112210   2.9744   81.13 -0.2366 -0.0259  0.2106  1136.1013  0.133827 -384.652530 -384.643906 -384.642962 -384.686126  32.338 -1764.298657 -1773.997436 -1783.480352 -1649.496513
46227    gdb_46228                O=C1CCC11CC1C#N       2.70283    1.375290    1.112500   6.1154   75.48 -0.2559 -0.0421  0.2137  1113.3094  0.123560 -400.758484 -400.750218 -400.749274 -400.791962  30.226 -1682.181574 -1691.215821 -1700.105741 -1573.682758
46228    gdb_46229                O=C1CCC11NC1C#C       2.70217    1.373650    1.098400   4.0310   77.78 -0.2365 -0.0346  0.2019  1127.1617  0.122307 -400.687546 -400.679096 -400.678152 -400.720986  31.492 -1637.667341 -1646.586126 -1655.476046 -1529.144679
46229    gdb_46230                O=C1CCC11NC1C#N       2.74421    1.365180    1.095580   6.9288   72.11 -0.2556 -0.0515  0.2041  1106.3748  0.111930 -416.791767 -416.783657 -416.782713 -416.825080  29.479 -1554.462785 -1562.705743 -1571.002667 -1452.237804
46230    gdb_46231                O=C1CCC11OC1C#C       2.78871    1.374980    1.091890   3.1571   73.87 -0.2477 -0.0458  0.2018  1112.3641  0.109517 -420.569781 -420.561425 -420.560481 -420.603135  30.757 -1576.039682 -1584.128900 -1592.425824 -1474.200619
46231    gdb_46232                O=C1CCC11OC1C#N       2.82623    1.371450    1.090780   5.7947   68.33 -0.2657 -0.0640  0.2017  1090.3566  0.099109 -436.671717 -436.663698 -436.662754 -436.704940  28.766 -1491.401268 -1498.812777 -1506.516705 -1395.857375
46232    gdb_46233                O=C1CNC11CC1C#C       2.68933    1.386480    1.112810   2.4834   77.71 -0.2322 -0.0314  0.2008  1115.2261  0.122395 -400.688076 -400.679606 -400.678662 -400.721413  31.695 -1637.999920 -1646.906156 -1655.796076 -1529.412625
46233    gdb_46234                O=C1CNC11CC1C#N       2.71249    1.384870    1.117440   5.1621   72.24 -0.2546 -0.0474  0.2072  1090.9173  0.112124 -416.793681 -416.785580 -416.784636 -416.826841  29.591 -1555.663837 -1563.912443 -1572.209367 -1453.342847
46234    gdb_46235                O=C1COC11CC1C#C       2.73217    1.391770    1.101690   1.3174   74.17 -0.2417 -0.0383  0.2033  1102.0973  0.109653 -420.567408 -420.559094 -420.558149 -420.600600  30.818 -1574.550603 -1582.666177 -1590.962473 -1472.609883
46235    gdb_46236                O=C1COC11CC1C#N       2.75414    1.387510    1.104850   4.6305   68.73 -0.2713 -0.0546  0.2166  1078.8968  0.099396 -436.672576 -436.664637 -436.663693 -436.705580  28.692 -1491.940298 -1499.402008 -1507.105936 -1396.258981
46236    gdb_46237                O=C1NCC11CC1C#C       2.71475    1.384210    1.104930   3.8301   77.15 -0.2431  0.0197  0.2628  1115.5873  0.123134 -400.717690 -400.709122 -400.708178 -400.751120  31.653 -1656.582972 -1665.427711 -1674.317631 -1548.054035
46237    gdb_46238                O=C1NCC11CC1C#N       2.74872    1.382640    1.108060   7.0307   71.80 -0.2650  0.0033  0.2683  1090.9734  0.112918 -416.823763 -416.815573 -416.814628 -416.857011  29.511 -1574.540563 -1582.733320 -1591.029617 -1472.274793
46238    gdb_46239                O=C1NCC11NC1C#C       2.80754    1.365580    1.076700   4.9101   73.83 -0.2423  0.0104  0.2526  1112.5925  0.111504 -416.752747 -416.744274 -416.743330 -416.786313  30.865 -1529.977384 -1537.992556 -1546.289480 -1427.911162
46239    gdb_46240                O=C1NCC11NC1C#N       2.84119    1.361980    1.078420   7.8846   68.45 -0.2623 -0.0083  0.2540  1088.9978  0.101240 -432.856946 -432.848885 -432.847941 -432.890137  28.787 -1446.759023 -1454.143548 -1461.847476 -1350.834859
46240    gdb_46241                O=C1NCC11OC1C#C       2.90259    1.374290    1.070730   3.9066   69.96 -0.2539 -0.0033  0.2506  1095.7881  0.098877 -436.635490 -436.627176 -436.626232 -436.668770  30.065 -1468.668499 -1475.894893 -1483.598821 -1373.160374
46241    gdb_46242                O=C1OCC11CC1C#C       2.77528    1.386070    1.103990   4.1224   72.46 -0.2581 -0.0037  0.2544  1096.3325  0.111372 -420.598537 -420.590455 -420.589511 -420.631475  29.921 -1594.084331 -1602.345487 -1610.642411 -1491.984224
46242    gdb_46243                O=C1OCC11CC1C#N       2.81200    1.379110    1.105570   6.5289   67.19 -0.2904 -0.0213  0.2691  1073.7206  0.101091 -436.702874 -436.695164 -436.694219 -436.735610  27.831 -1510.952566 -1518.557975 -1526.261275 -1415.103076
46243    gdb_46244                O=C1OCC11NC1C#C       2.85641    1.363590    1.082040   4.7974   69.28 -0.2611 -0.0150  0.2461  1092.6536  0.099779 -436.632877 -436.624963 -436.624019 -436.665683  29.102 -1467.028818 -1474.506215 -1482.210143 -1371.223254
46244    gdb_46245                O=C1OCC11NC1C#N       2.89692    1.355160    1.080990   7.1466   63.98 -0.2872 -0.0335  0.2537  1071.2248  0.089380 -452.735421 -452.727853 -452.726909 -452.768044  27.110 -1382.771930 -1389.577265 -1396.688197 -1293.228906
46245    gdb_46246                O=C1OCC11OC1C#C       2.95085    1.372570    1.076570   3.6635   65.49 -0.2780 -0.0282  0.2497  1075.7703  0.087024 -456.514578 -456.506753 -456.505809 -456.547336  28.358 -1405.066070 -1411.710762 -1418.821694 -1315.967949
46246    gdb_46247                O=C1OCC11OC1C#N       2.98749    1.368370    1.076900   5.7078   60.31 -0.2998 -0.0486  0.2513  1053.4116  0.076606 -472.614584 -472.607108 -472.606163 -472.647149  26.377 -1319.216563 -1325.191076 -1331.708385 -1236.374708
46247    gdb_46248               N=C1OCC11CC2CC12       3.07319    1.489420    1.236080   2.5728   76.35 -0.2557  0.0232  0.2789  1047.9809  0.148949 -401.914393 -401.906906 -401.905962 -401.946446  29.354 -1779.673255 -1790.973437 -1801.049349 -1656.909277
46248    gdb_46249               N=C1OCC11CC2CN12       3.07566    1.570120    1.293850   2.1603   72.82 -0.2465  0.0091  0.2555  1000.8095  0.137378 -417.953356 -417.946055 -417.945111 -417.985125  28.486 -1655.518717 -1666.046435 -1675.529351 -1538.953900
46249    gdb_46250               N=C1OCC11CC2NC12       3.14454    1.463690    1.226530   3.9720   73.59 -0.2339  0.0237  0.2576  1037.8157  0.137227 -417.947976 -417.940580 -417.939636 -417.980035  28.685 -1652.142718 -1662.610823 -1672.093739 -1535.759879
46250    gdb_46251               N=C1OCC11CC2OC12       3.16636    1.478420    1.237820   3.8843   69.64 -0.2575  0.0169  0.2743  1014.2670  0.124455 -437.831547 -437.824232 -437.823287 -437.863604  27.946 -1591.353411 -1600.983792 -1609.873084 -1481.706881
46251    gdb_46252               N=C1OCC11CN2CC12       3.18163    1.478570    1.223880   1.5241   72.51 -0.2430  0.0133  0.2563  1031.5869  0.137354 -417.950238 -417.942891 -417.941947 -417.982227  28.408 -1653.562144 -1664.060997 -1673.543913 -1537.135379
46252    gdb_46253               N=C1OCC11NC2CC12       3.15757    1.496020    1.241210   3.5588   73.02 -0.2253  0.0151  0.2404  1028.3708  0.137024 -417.945333 -417.937916 -417.936972 -417.977360  28.965 -1650.484212 -1660.939139 -1670.422055 -1534.081292
46253    gdb_46254               N=C1OCC11OC2CC12       3.19367    1.540620    1.265380   2.9462   69.46 -0.2509  0.0034  0.2542   999.0962  0.124447 -437.829291 -437.822038 -437.821094 -437.861151  28.035 -1589.937751 -1599.607037 -1608.496957 -1480.167602
46254    gdb_46255               O=C1CCC11CC2CC12       2.90665    1.500800    1.247340   2.7589   79.51 -0.2257 -0.0209  0.2048  1068.7612  0.159283 -385.868312 -385.860401 -385.859457 -385.901177  30.777 -1899.361184 -1911.284482 -1921.953390 -1770.729369
46255    gdb_46256               O=C1CCC11CC2CN12       2.90910    1.576390    1.302000   2.0959   76.17 -0.2357 -0.0341  0.2016  1023.6144  0.147550 -401.907239 -401.899457 -401.898513 -401.940095  29.977 -1775.184055 -1786.299122 -1796.375034 -1652.923967
46256    gdb_46257               O=C1CCC11CC2NC12       2.94837    1.480060    1.252360   4.1783   76.75 -0.2191 -0.0171  0.2020  1053.5400  0.147748 -401.903149 -401.895392 -401.894448 -401.935721  30.051 -1772.617544 -1783.748298 -1793.824210 -1650.179243
46257    gdb_46258               O=C1CCC11CC2OC12       2.97470    1.491960    1.260960   4.1726   72.79 -0.2336 -0.0239  0.2097  1031.6342  0.134968 -421.787218 -421.779544 -421.778600 -421.819774  29.308 -1712.140736 -1722.435021 -1731.917937 -1596.429959
46258    gdb_46259               O=C1CCC11CN2CC12       3.01375    1.492210    1.226980   2.2128   75.65 -0.2254 -0.0316  0.1938  1054.1830  0.147699 -401.904397 -401.896609 -401.895665 -401.937452  29.802 -1773.400675 -1784.511977 -1794.587889 -1651.265461
46259    gdb_46260               O=C1CCC11OC2CC12       3.00043    1.549600    1.282900   3.3808   72.60 -0.2345 -0.0337  0.2008  1018.1989  0.134990 -421.784407 -421.776811 -421.775867 -421.816695  29.374 -1710.376808 -1720.720039 -1730.202955 -1594.497859
46260    gdb_46261               O=C1CNC11CC2CC12       2.96125    1.516800    1.252480   2.6773   76.16 -0.2308 -0.0253  0.2055  1045.3110  0.148003 -401.908043 -401.900338 -401.899394 -401.940394  30.060 -1775.688573 -1786.851958 -1796.927870 -1653.111592
46261    gdb_46262               O=C1CNC11CC2NC12       3.01472    1.498330    1.249310   4.1339   73.42 -0.2260 -0.0233  0.2026  1031.9476  0.136410 -417.942419 -417.934839 -417.933895 -417.974686  29.352 -1648.655651 -1659.008294 -1668.491210 -1532.403333
46262    gdb_46263               O=C1CNC11CC2OC12       3.03917    1.510790    1.259050   3.8084   69.42 -0.2402 -0.0305  0.2097  1009.7625  0.123603 -437.825843 -437.818340 -437.817396 -437.858107  28.625 -1587.774100 -1597.286509 -1606.176429 -1478.257464
46263    gdb_46264               O=C1CNC11CN2CC12       3.06118    1.507530    1.239910   2.1225   72.32 -0.2280 -0.0352  0.1928  1028.9233  0.136370 -417.943549 -417.935989 -417.935045 -417.975801  29.128 -1649.364736 -1659.729930 -1669.212846 -1533.103006
46264    gdb_46265               O=C1COC11CC2CC12       3.01462    1.524110    1.246380   1.2878   72.72 -0.2420 -0.0328  0.2092  1030.3645  0.135373 -421.789733 -421.782168 -421.781223 -421.822011  29.112 -1713.718921 -1724.081605 -1733.563894 -1597.833697
46265    gdb_46266               O=C1COC11CC2NC12       3.06974    1.510730    1.243370   2.6487   69.83 -0.2327 -0.0312  0.2014  1015.9127  0.123714 -437.824295 -437.816825 -437.815881 -437.856553  28.456 -1586.802716 -1596.335833 -1605.225753 -1477.282315
46266    gdb_46267               O=C1COC11CC2OC12       3.09098    1.523520    1.253510   2.5723   65.88 -0.2509 -0.0385  0.2124   993.6676  0.110946 -457.706933 -457.699552 -457.698608 -457.739172  27.695 -1525.427943 -1534.128356 -1542.425280 -1422.633184
46267    gdb_46268               O=C1COC11CN2CC12       3.11628    1.513380    1.235260   0.9328   68.93 -0.2365 -0.0432  0.1933  1014.0122  0.123678 -437.824267 -437.816839 -437.815894 -437.856468  28.195 -1586.785146 -1596.344618 -1605.233910 -1477.228977
46268    gdb_46269               O=C1NCC11CC2CC12       3.00469    1.517050    1.242920   3.5602   76.18 -0.2332  0.0326  0.2657  1042.6687  0.148835 -401.937819 -401.930042 -401.929098 -401.970264  29.948 -1794.373281 -1805.491485 -1815.567397 -1671.855286
46269    gdb_46270               O=C1NCC11CC2CN12       3.00909    1.598450    1.298560   2.9701   72.59 -0.2399  0.0190  0.2589   996.6291  0.137357 -417.976963 -417.969415 -417.968470 -418.009016  29.024 -1670.332322 -1680.705045 -1690.187334 -1553.945717
46270    gdb_46271               O=C1NCC11CC2NC12       3.07330    1.483990    1.231060   4.8574   73.31 -0.2232  0.0326  0.2558  1034.3747  0.137131 -417.971741 -417.964037 -417.963092 -418.004292  29.287 -1667.055470 -1677.330302 -1686.812590 -1550.981365
46271    gdb_46272               O=C1NCC11CC2OC12       3.09661    1.498450    1.241910   5.1140   69.33 -0.2413  0.0256  0.2669  1011.2876  0.124368 -437.855502 -437.847890 -437.846946 -437.888014  28.529 -1606.385389 -1615.829400 -1624.719320 -1497.024376
46272    gdb_46273               O=C1NCC11OC2CC12       3.12076    1.564630    1.267340   3.9199   69.18 -0.2389  0.0134  0.2524   996.1315  0.124450 -437.853141 -437.845637 -437.844693 -437.885295  28.575 -1604.903841 -1614.415622 -1623.305542 -1495.318179
46273    gdb_46274               O=C1OCC11CC2CC12       3.10010    1.492930    1.240740   4.2052   71.34 -0.2551  0.0059  0.2609  1028.4875  0.137024 -421.818764 -421.811430 -421.810486 -421.850755  28.295 -1731.936135 -1742.443773 -1751.926689 -1615.870816
46274    gdb_46275               O=C1OCC11CC2CN12       3.10449    1.572860    1.297120   3.7915   67.85 -0.2561 -0.0081  0.2480   982.3238  0.125389 -437.856625 -437.849468 -437.848523 -437.888345  27.448 -1607.090082 -1616.819609 -1625.708902 -1497.232081
46275    gdb_46276               O=C1OCC11CC2NC12       3.16502    1.472520    1.233390   5.4978   68.51 -0.2398  0.0064  0.2462  1016.5910  0.125336 -437.853047 -437.845811 -437.844866 -437.885017  27.631 -1604.844855 -1614.524809 -1623.414101 -1495.143731
46276    gdb_46277               O=C1OCC11CC2OC12       3.19128    1.484110    1.243600   5.2148   64.64 -0.2635 -0.0009  0.2625   994.2599  0.112554 -457.736022 -457.728872 -457.727928 -457.767981  26.879 -1543.681553 -1552.526919 -1560.823843 -1440.711091
46277    gdb_46278               O=C1OCC11CN2CC12       3.21192    1.478190    1.226700   2.5853   67.61 -0.2470 -0.0046  0.2424  1013.3027  0.125379 -437.853911 -437.846712 -437.845768 -437.885850  27.364 -1605.387023 -1615.090194 -1623.980114 -1495.666446
46278    gdb_46279               O=C1OCC11NC2CC12       3.18530    1.493910    1.244190   5.0493   67.98 -0.2344 -0.0022  0.2323  1010.4037  0.125106 -437.849465 -437.842203 -437.841259 -437.881416  27.921 -1602.597118 -1612.260756 -1621.150676 -1492.884072
46279    gdb_46280               O=C1OCC11OC2CC12       3.21999    1.538140    1.267650   4.4732   64.51 -0.2601 -0.0138  0.2464   981.7760  0.112487 -457.732514 -457.725410 -457.724466 -457.764316  26.989 -1541.480251 -1550.354483 -1558.651407 -1438.411270
46280    gdb_46281                N=C1NCC11CN=CO1       3.21257    1.423660    1.275750   3.9478   71.01 -0.2419  0.0148  0.2568  1016.4577  0.126156 -434.066575 -434.059033 -434.058089 -434.098883  28.349 -1577.960487 -1587.447795 -1596.337715 -1468.111271
46281    gdb_46282                N=C1OCC11CC=CC1       3.21346    1.303740    1.223710   2.3755   77.47 -0.2479  0.0173  0.2652  1087.8219  0.149277 -401.959544 -401.951884 -401.950940 -401.992151  29.449 -1808.005914 -1819.197537 -1829.273449 -1685.589575
46282    gdb_46283                N=C1OCC11CN=CN1       3.23121    1.388870    1.259430   2.5735   70.39 -0.2345  0.0059  0.2405  1023.5813  0.126550 -434.069368 -434.061908 -434.060964 -434.101672  28.075 -1579.713119 -1589.251884 -1598.141804 -1469.861394
46283    gdb_46284                N=C1OCC11CN=CO1       3.31815    1.396480    1.272850   2.3113   66.55 -0.2633  0.0001  0.2634  1003.5407  0.114029 -453.948211 -453.940967 -453.940023 -453.980427  26.846 -1515.956950 -1524.742704 -1533.039628 -1412.787568
46284    gdb_46285                O=C1CCC11CC=CC1       3.01884    1.321400    1.215650   2.5502   80.51 -0.2366 -0.0186  0.2180  1111.0848  0.159605 -385.912781 -385.904697 -385.903753 -385.946351  30.822 -1927.265882 -1939.080621 -1949.749529 -1799.076461
46285    gdb_46286                O=C1CCC11CN=CO1       3.12958    1.407170    1.266460   2.9239   69.71 -0.2427 -0.0406  0.2021  1027.7489  0.124556 -437.903231 -437.895600 -437.894656 -437.936159  28.160 -1636.335767 -1645.767854 -1654.657774 -1527.235797
46286    gdb_46287                O=C1CNC11CC=CC1       3.08949    1.329700    1.229800   2.4288   77.22 -0.2377 -0.0235  0.2142  1086.4665  0.148248 -401.952723 -401.944845 -401.943901 -401.985616  30.161 -1803.725675 -1814.780501 -1824.856413 -1681.488804
46287    gdb_46288                O=C1COC11CC=CC1       3.12582    1.338630    1.242200   1.0683   73.80 -0.2512 -0.0308  0.2203  1066.6553  0.135493 -421.835531 -421.827769 -421.826825 -421.868321  29.313 -1742.457579 -1752.696643 -1762.179559 -1626.893639
46288    gdb_46289                O=C1NCC11CC=CC1       3.14476    1.316030    1.224150   3.3975   77.19 -0.2445  0.0223  0.2668  1085.1387  0.149204 -401.983237 -401.975303 -401.974359 -402.016256  29.995 -1822.873484 -1833.893170 -1843.969082 -1700.715680
46289    gdb_46290                O=C1NCC11CN=CN1       3.16608    1.398440    1.258510   3.9493   70.13 -0.2233  0.0130  0.2363  1023.1729  0.126504 -434.093027 -434.085283 -434.084338 -434.125765  28.655 -1594.559355 -1603.919907 -1612.809199 -1484.979968
46290    gdb_46291                O=C1NCC11CN=CO1       3.25573    1.405350    1.270160   3.9383   66.18 -0.2471  0.0084  0.2555  1003.0882  0.114119 -453.972506 -453.965038 -453.964094 -454.004976  27.332 -1531.202281 -1539.847473 -1548.144397 -1428.192286
46291    gdb_46292                O=C1OCC11CC=CC1       3.23655    1.300700    1.225540   3.9937   72.48 -0.2556  0.0092  0.2648  1069.8393  0.137332 -421.864118 -421.856613 -421.855669 -421.896652  28.386 -1760.396178 -1770.796513 -1780.279429 -1644.671596
46292    gdb_46293                O=C1OCC11CN=CN1       3.26780    1.379250    1.258410   3.1559   65.58 -0.2392 -0.0107  0.2284  1008.2838  0.114513 -453.972551 -453.965213 -453.964269 -454.004807  27.116 -1531.230519 -1539.957287 -1548.254211 -1428.086237
46293    gdb_46294                O=C1OCC11CN=CO1       3.35726    1.387840    1.271840   3.2448   61.69 -0.2673 -0.0173  0.2500   987.6982  0.102107 -473.851031 -473.843954 -473.843010 -473.883137  25.773 -1467.246564 -1475.248559 -1482.952487 -1370.745720
46294    gdb_46295                N=C1OCC11CCC=C1       3.19849    1.294750    1.210020   2.6114   78.66 -0.2504  0.0099  0.2603  1101.6123  0.149417 -401.960095 -401.952383 -401.951439 -401.992680  29.531 -1808.351671 -1819.510664 -1829.586576 -1685.921528
46295    gdb_46296                N=C1OCC11CNC=N1       3.29716    1.368660    1.260630   3.6795   71.02 -0.2328  0.0117  0.2445  1028.7949  0.126742 -434.069213 -434.061783 -434.060839 -434.101455  28.023 -1579.615856 -1589.173445 -1598.063365 -1469.725224
46296    gdb_46297                N=C1OCC11COC=N1       3.30270    1.385310    1.262120   2.6390   66.79 -0.2617  0.0014  0.2631  1007.9572  0.114321 -453.948394 -453.941139 -453.940195 -453.980662  26.769 -1516.071784 -1524.850635 -1533.147559 -1412.935032
46297    gdb_46298                N=C1OCC11NCC=C1       3.26013    1.324500    1.230350   3.3994   75.78 -0.2222  0.0061  0.2282  1072.2414  0.137370 -417.996976 -417.989280 -417.988336 -418.029387  29.419 -1682.890659 -1693.170512 -1702.653428 -1566.728703
46298    gdb_46299                N=C1OCC11OCC=C1       3.21164    1.390700    1.272770   2.8866   72.15 -0.2460 -0.0031  0.2429  1032.7841  0.124922 -437.878648 -437.871161 -437.870217 -437.910996  28.171 -1620.909713 -1630.432162 -1639.322082 -1511.445788
46299    gdb_46300                O=C1CCC11CCC=C1       3.00524    1.319060    1.203430   2.6514   82.14 -0.2274 -0.0192  0.2081  1123.3021  0.159814 -385.913854 -385.905731 -385.904787 -385.947201  30.906 -1927.939199 -1939.729465 -1950.398373 -1799.609843
46300    gdb_46301                O=C1CCC11COC=N1       3.12264    1.409620    1.258800   2.5540   70.01 -0.2365 -0.0307  0.2058  1027.9345  0.124910 -437.903942 -437.896355 -437.895411 -437.936562  28.098 -1636.781925 -1646.241624 -1655.131544 -1527.488683
46301    gdb_46302                O=C1CCC11OCC=C1       3.04826    1.402340    1.264650   3.1365   75.84 -0.2196 -0.0278  0.1918  1056.6043  0.135430 -421.833469 -421.825636 -421.824692 -421.866254  29.530 -1741.163655 -1751.358166 -1760.841082 -1625.596577
46302    gdb_46303                O=C1CNC11CCC=C1       3.07574    1.324630    1.216160   2.5892   79.24 -0.2307 -0.0258  0.2049  1099.3178  0.148617 -401.954918 -401.947019 -401.946075 -401.987770  30.116 -1805.103057 -1816.144705 -1826.220617 -1682.840459
46303    gdb_46304                O=C1COC11CCC=C1       3.01407    1.369430    1.246030   1.2647   75.27 -0.2410 -0.0318  0.2092  1069.2692  0.135812 -421.836451 -421.828607 -421.827663 -421.869557  29.283 -1743.034887 -1753.222495 -1762.705411 -1627.669240
46304    gdb_46305                O=C1NCC11CCC=C1       3.12494    1.308340    1.210350   3.5169   78.67 -0.2317  0.0132  0.2448  1099.1083  0.149375 -401.984153 -401.976188 -401.975243 -402.017098  30.065 -1823.448283 -1834.448515 -1844.523800 -1701.244042
46305    gdb_46306                O=C1NCC11CNC=N1       3.22526    1.380760    1.260470   3.8262   70.96 -0.2212  0.0153  0.2366  1026.9808  0.126729 -434.093439 -434.085763 -434.084819 -434.125980  28.556 -1594.817889 -1604.221111 -1613.111031 -1485.114883
46306    gdb_46307                O=C1NCC11COC=N1       3.23133    1.398030    1.262250   3.7181   66.74 -0.2408  0.0056  0.2464  1006.4006  0.114331 -453.972985 -453.965484 -453.964540 -454.005559  27.294 -1531.502858 -1540.127342 -1548.424266 -1428.558124
46307    gdb_46308                O=C1NCC11OCC=C1       3.14617    1.400260    1.269820   3.5918   72.34 -0.2237  0.0006  0.2244  1032.7058  0.124991 -437.903130 -437.895425 -437.894481 -437.935717  28.670 -1636.272388 -1645.658040 -1654.547960 -1526.958438
46308    gdb_46309                O=C1OCC11CCC=C1       3.22321    1.291680    1.211480   4.2482   73.67 -0.2519 -0.0011  0.2508  1083.6961  0.137506 -421.864864 -421.857302 -421.856358 -421.897412  28.459 -1760.864300 -1771.228866 -1780.711782 -1645.148503
46309    gdb_46310                O=C1OCC11CNC=N1       3.33145    1.362130    1.261240   5.3234   66.10 -0.2373 -0.0016  0.2357  1011.8959  0.114771 -453.973358 -453.966068 -453.965124 -454.005536  26.997 -1531.736919 -1540.493807 -1548.790731 -1428.543691
46310    gdb_46311                O=C1OCC11COC=N1       3.33840    1.378300    1.262450   4.0608   61.97 -0.2622 -0.0125  0.2497   991.5456  0.102387 -473.851967 -473.844868 -473.843924 -473.884156  25.700 -1467.833912 -1475.822102 -1483.526030 -1371.385151
46311    gdb_46312                O=C1OCC11NCC=C1       3.28719    1.320170    1.230660   4.9441   70.73 -0.2259 -0.0053  0.2206  1054.8708  0.125485 -437.902080 -437.894547 -437.893603 -437.934371  28.367 -1635.613504 -1645.107087 -1653.997007 -1526.113811
46312    gdb_46313                O=C1OCC11OCC=C1       3.24690    1.382180    1.271070   4.5704   67.32 -0.2452 -0.0154  0.2298  1017.2045  0.113036 -457.782784 -457.775466 -457.774522 -457.815012  27.100 -1573.025128 -1581.765074 -1590.061998 -1470.223467
46313    gdb_46314                 N=C1NCC11COCO1       3.12197    1.372890    1.228830   2.7673   69.97 -0.2387  0.0229  0.2616  1057.4261  0.137378 -455.126912 -455.119005 -455.118061 -455.159933  29.348 -1627.750816 -1637.897636 -1647.380552 -1511.715617
46314    gdb_46315                 N=C1OCC11CCCC1       2.95114    1.296180    1.186430   2.4529   79.27 -0.2590  0.0318  0.2908  1144.0238  0.173270 -403.167312 -403.159207 -403.158262 -403.201142  31.011 -1938.039584 -1950.729071 -1961.990347 -1803.019727
46315    gdb_46316                 N=C1OCC11CCCN1       2.93626    1.374370    1.241020   1.5862   75.90 -0.2282  0.0244  0.2526  1092.8621  0.161880 -419.209462 -419.201399 -419.200455 -419.242730  30.595 -1815.884917 -1827.711579 -1838.380487 -1686.889774
46316    gdb_46317                 N=C1OCC11CCCO1       3.07548    1.339670    1.223750   2.8093   72.77 -0.2540  0.0193  0.2734  1090.0017  0.149190 -439.088588 -439.080740 -439.079796 -439.121712  29.543 -1752.306332 -1763.379356 -1773.455268 -1629.958393
46317    gdb_46318                 N=C1OCC11CCOC1       3.16323    1.274000    1.173740   1.7428   72.36 -0.2593  0.0220  0.2813  1108.0757  0.149584 -439.084698 -439.076864 -439.075920 -439.117951  29.259 -1749.865322 -1760.947131 -1771.023043 -1627.598331
46318    gdb_46319                 N=C1OCC11COCO1       3.23455    1.342740    1.222950   1.6392   65.67 -0.2669  0.0080  0.2749  1046.0292  0.125282 -475.009001 -475.001404 -475.000460 -475.041896  27.836 -1566.031541 -1575.484336 -1584.374256 -1456.654839
46319    gdb_46320               C1CCC2(C1)CCC2=O       2.76181    1.348970    1.219280   2.5696   82.27 -0.2328 -0.0142  0.2186  1147.8797  0.183812 -387.120984 -387.112545 -387.111601 -387.154828  32.332 -2057.572518 -2070.941597 -2082.796497 -1916.184073
46320    gdb_46321                 O=C1CCC11CCCO1       2.95712    1.340820    1.201800   3.2981   76.08 -0.2261 -0.0230  0.2031  1118.9265  0.159557 -423.042726 -423.034502 -423.033558 -423.076393  30.919 -1872.131686 -1883.857947 -1894.526855 -1743.747110
46321    gdb_46322                 O=C1CCC11CCOC1       3.00502    1.289930    1.161880   1.9376   75.62 -0.2417 -0.0250  0.2166  1131.8189  0.159933 -423.038458 -423.030187 -423.029243 -423.072599  30.624 -1869.453477 -1881.150245 -1891.819153 -1741.366340
46322    gdb_46323                 O=C1CCC11COCO1       3.07477    1.351940    1.208680   2.2262   68.85 -0.2384 -0.0347  0.2037  1072.2089  0.135745 -458.963198 -458.955229 -458.954284 -458.996630  29.186 -1685.893917 -1696.002460 -1705.484748 -1570.476814
46323    gdb_46324             C1CCC2(C1)C(=O)CN2       2.94087    1.286980    1.168300   2.5595   79.19 -0.2357 -0.0210  0.2147  1155.2193  0.172210 -403.160594 -403.152262 -403.151318 -403.194660  31.696 -1933.823978 -1946.371021 -1957.632925 -1798.952214
46324    gdb_46325                 O=C1CNC11CCOC1       3.08059    1.296240    1.177580   1.3743   72.31 -0.2366 -0.0301  0.2065  1106.4148  0.148535 -439.077933 -439.069876 -439.068931 -439.111466  29.929 -1745.620224 -1756.562098 -1766.637383 -1623.528935
46325    gdb_46326             C1CCC2(C1)C(=O)CO2       2.96064    1.295220    1.185830   1.2771   75.78 -0.2515 -0.0277  0.2238  1133.6569  0.159599 -423.043957 -423.035780 -423.034836 -423.077752  30.802 -1872.904149 -1884.659903 -1895.328811 -1744.599894
46326    gdb_46327                 O=C1COC11CCOC1       3.06637    1.311700    1.193840   1.0319   68.73 -0.2522 -0.0375  0.2147  1085.1168  0.135764 -458.959851 -458.951950 -458.951006 -458.993112  29.102 -1683.793645 -1693.944858 -1703.427774 -1568.269238
46327    gdb_46328               C1CCC2(C1)CNC2=O       2.89498    1.309940    1.188670   3.4064   79.09 -0.2407  0.0409  0.2816  1141.1083  0.173155 -403.190866 -403.182472 -403.181528 -403.225066  31.585 -1952.819931 -1965.328068 -1976.589972 -1818.032252
46328    gdb_46329                 O=C1NCC11CCCO1       3.04130    1.339110    1.217140   3.6492   72.60 -0.2297  0.0294  0.2591  1092.0837  0.149072 -439.112568 -439.104432 -439.103488 -439.146315  30.103 -1767.353998 -1778.246299 -1788.322211 -1645.396996
46329    gdb_46330                 O=C1NCC11CCOC1       3.12038    1.280230    1.171100   3.0242   72.08 -0.2486  0.0301  0.2788  1106.8288  0.149449 -439.108514 -439.100358 -439.099413 -439.142617  29.818 -1764.810077 -1775.689828 -1785.765112 -1643.076468
46330    gdb_46331                 O=C1NCC11COCO1       3.18514    1.347020    1.218700   3.0311   65.35 -0.2426  0.0179  0.2605  1046.5719  0.125320 -475.033013 -475.025185 -475.024241 -475.066105  28.351 -1581.099287 -1590.407128 -1599.297048 -1471.846205
46331    gdb_46332               C1CCC2(C1)COC2=O       2.99140    1.286110    1.184570   4.1156   74.33 -0.2662  0.0145  0.2807  1128.5718  0.161333 -423.071994 -423.064050 -423.063106 -423.105493  29.962 -1890.497619 -1902.399583 -1913.068491 -1762.007621
46332    gdb_46333                 O=C1OCC11CCCN1       2.92694    1.394430    1.252630   3.2863   70.96 -0.2293  0.0073  0.2365  1068.9797  0.149873 -439.113166 -439.105223 -439.104279 -439.146225  29.637 -1767.729249 -1778.742659 -1788.818571 -1645.340521
46333    gdb_46334                 O=C1OCC11CCCO1       3.13898    1.319990    1.215460   4.6363   67.91 -0.2528  0.0022  0.2550  1077.8348  0.137151 -458.992576 -458.984848 -458.983904 -459.025740  28.531 -1704.328877 -1714.588649 -1724.071565 -1588.743601
46334    gdb_46335                 O=C1OCC11CCOC1       3.18874    1.270430    1.174400   3.0651   67.46 -0.2674  0.0040  0.2714  1090.0876  0.137649 -458.988796 -458.981124 -458.980180 -459.021945  28.195 -1701.956893 -1712.251805 -1721.734721 -1586.362205
46335    gdb_46336                 O=C1OCC11COCO1       3.28395    1.330610    1.218800   3.1402   60.85 -0.2663 -0.0098  0.2565  1031.3192  0.113377 -494.912090 -494.904670 -494.903725 -494.944759  26.768 -1517.489954 -1526.165266 -1534.461563 -1414.709000
46336    gdb_46337                 N=C1OCC1C#CC#C       4.38377    0.752340    0.677520   2.3091   86.02 -0.2511 -0.0267  0.2244  1581.5205  0.099724 -399.485616 -399.477223 -399.476279 -399.519459  30.335 -1511.297068 -1518.474516 -1526.178444 -1416.398255
46337    gdb_46338                 N=C1OCC1C#CC#N       4.37232    0.751930    0.677270   5.0455   78.62 -0.2890 -0.0544  0.2346  1547.6954  0.089500 -415.584519 -415.576506 -415.575561 -415.618223  28.097 -1424.755419 -1431.282141 -1438.392445 -1336.146756
46338    gdb_46339                 O=C1CCC1C#CC#C       4.24670    0.749710    0.667290   2.8695   91.24 -0.2351 -0.0342  0.2009  1621.3447  0.110124 -383.443217 -383.434452 -383.433508 -383.477543  31.795 -1633.295485 -1641.128680 -1649.425604 -1532.322385
46339    gdb_46340                 O=C1CCC1C#CC#N       4.22894    0.749100    0.667030   6.2650   83.80 -0.2631 -0.0539  0.2092  1587.6098  0.099994 -399.543099 -399.534734 -399.533790 -399.577282  29.478 -1547.368168 -1554.563186 -1562.267114 -1452.682707
46340    gdb_46341                 O=C1CNC1C#CC#C       4.30117    0.752420    0.669740   2.6696   87.58 -0.2392 -0.0396  0.1995  1598.5293  0.098739 -399.476549 -399.467962 -399.467018 -399.510609  30.989 -1505.607444 -1512.663155 -1520.367083 -1410.844800
46341    gdb_46342                 O=C1CNC1C#CC#N       4.28067    0.751790    0.669790   6.3182   79.94 -0.2687 -0.0592  0.2095  1564.5509  0.088568 -415.575756 -415.567554 -415.566610 -415.609685  28.721 -1419.256558 -1425.664680 -1432.775612 -1330.789084
46342    gdb_46343                 O=C1COC1C#CC#C       4.15170    0.770800    0.690780   0.6911   83.68 -0.2477 -0.0503  0.1974  1547.8181  0.086093 -419.355055 -419.346596 -419.345651 -419.389115  29.999 -1441.639804 -1447.887284 -1454.997588 -1353.614724
46343    gdb_46344                 O=C1COC1C#CC#N       4.14908    0.768470    0.689130   4.5577   76.02 -0.2788 -0.0722  0.2066  1517.2211  0.075892 -435.452765 -435.444691 -435.443746 -435.486670  27.754 -1354.349537 -1359.949427 -1366.466736 -1272.604567
46344    gdb_46345                 O=C1NCC1C#CC#C       4.22478    0.759560    0.680330   3.7167   87.10 -0.2388 -0.0228  0.2161  1575.8248  0.099766 -399.512097 -399.503488 -399.502544 -399.546186  30.861 -1527.914134 -1534.956040 -1542.659968 -1433.169688
46345    gdb_46346                 O=C1NCC1C#CC#N       4.21472    0.758550    0.679870   6.5434   79.74 -0.2686 -0.0499  0.2186  1542.8068  0.089585 -415.611676 -415.603460 -415.602516 -415.645606  28.597 -1441.796681 -1448.196018 -1455.306950 -1353.329835
46346    gdb_46347                 O=C1OCC1C#CC#C       4.44344    0.749990    0.676600   3.5841   81.49 -0.2540 -0.0345  0.2195  1563.3588  0.087817 -419.390270 -419.382062 -419.381118 -419.423989  29.247 -1463.737534 -1470.142518 -1477.253450 -1375.498473
46347    gdb_46348                 O=C1OCC1C#CC#N       4.44040    0.748250    0.675300   4.8944   74.25 -0.2895 -0.0624  0.2271  1531.6335  0.077562 -435.488272 -435.480435 -435.479491 -435.521852  27.044 -1376.630499 -1382.379109 -1388.897045 -1294.681589
46348    gdb_46349                 N=C1OCC1C1CCC1       3.39791    1.074980    0.861100   2.4497   80.36 -0.2601  0.0286  0.2887  1354.0490  0.172183 -403.136943 -403.128514 -403.127569 -403.170878  31.488 -1918.982763 -1931.468937 -1942.730213 -1784.028795
46349    gdb_46350                 N=C1OCC1C1CCO1       3.47871    1.128590    0.898190   1.0230   72.95 -0.2526  0.0223  0.2749  1272.8296  0.148333 -439.059841 -439.051538 -439.050594 -439.094212  29.775 -1734.267331 -1745.054838 -1755.130750 -1612.701895
46350    gdb_46351                 N=C1OCC1C1COC1       3.44683    1.106020    0.885880   2.6241   72.60 -0.2501  0.0202  0.2702  1278.1803  0.148394 -439.054002 -439.045684 -439.044740 -439.088547  29.629 -1730.603306 -1741.381401 -1751.457313 -1609.147057
46351    gdb_46352                 N=C1OCC1N1CCC1       3.45911    1.164400    0.919040   2.4894   77.65 -0.2246  0.0239  0.2485  1270.9022  0.160364 -419.171768 -419.163509 -419.162565 -419.205431  30.514 -1792.231592 -1803.935263 -1814.604171 -1663.484316
46352    gdb_46353                 O=C1CCC1C1CCC1       3.28013    1.070790    0.849650   2.5646   83.60 -0.2338 -0.0165  0.2173  1390.1238  0.182497 -387.091021 -387.082212 -387.081268 -387.125596  32.886 -2038.770466 -2051.907367 -2063.762267 -1897.840730
46353    gdb_46354                 O=C1CCC1C1CCO1       3.33088    1.123430    0.884450   0.9781   76.19 -0.2367 -0.0240  0.2127  1310.1487  0.158591 -423.013467 -423.004776 -423.003832 -423.048472  31.198 -1853.771400 -1865.204614 -1875.873522 -1726.226431
46354    gdb_46355                 O=C1CCC1C1COC1       3.33086    1.091990    0.869080   3.1622   75.69 -0.2413 -0.0252  0.2160  1320.4082  0.158665 -423.008536 -422.999792 -422.998847 -423.044253  31.041 -1850.677153 -1862.077109 -1872.745390 -1723.578970
46355    gdb_46356                 O=C1CCC1N1CCC1       3.36472    1.153970    0.901760   2.6128   80.76 -0.2158 -0.0197  0.1960  1309.6914  0.170629 -403.126439 -403.117805 -403.116861 -403.160624  31.951 -1912.391408 -1924.748943 -1936.010847 -1777.594318
46356    gdb_46357               C1CC(C1)N2CCC2=O       3.34167    1.137310    0.992290   3.4216   81.13 -0.2352  0.0336  0.2688  1272.6403  0.172265 -403.162621 -403.154083 -403.153138 -403.197330  31.505 -1935.095939 -1947.513715 -1958.774991 -1800.627663
46357    gdb_46358               C1CN(C1=O)C2COC2       3.41340    1.151060    0.993280   4.5221   73.43 -0.2442  0.0235  0.2677  1221.1229  0.148276 -439.077366 -439.068968 -439.068023 -439.112322  29.809 -1745.264426 -1755.992320 -1766.067605 -1624.066083
46358    gdb_46359                 O=C1CNC1C1CCC1       2.99830    1.201170    1.039790   2.4587   79.29 -0.2404 -0.0246  0.2158  1232.7744  0.171401 -403.128511 -403.119984 -403.119040 -403.162400  31.983 -1913.691607 -1926.116285 -1937.378189 -1778.708773
46359    gdb_46360                 O=C1CNC1C1CCO1       3.16650    1.252850    1.133820   3.5805   72.19 -0.2406 -0.0229  0.2176  1136.3513  0.147643 -439.051572 -439.043225 -439.042281 -439.085641  30.209 -1729.078459 -1739.838356 -1749.914268 -1607.323515
46360    gdb_46361                 O=C1CNC1C1COC1       2.98267    1.260390    1.076320   4.1425   71.65 -0.2407 -0.0324  0.2083  1159.0342  0.147583 -439.044854 -439.036450 -439.035506 -439.079176  30.180 -1724.862854 -1735.586983 -1745.662895 -1603.266670
46361    gdb_46362                 O=C1COC1C1CCC1       3.31366    1.099820    0.871470   1.0797   76.81 -0.2520 -0.0308  0.2212  1330.6416  0.158677 -423.008875 -423.000379 -422.999435 -423.043072  31.143 -1850.889879 -1862.445457 -1873.114365 -1722.837882
46362    gdb_46363                 O=C1COC1C1CCO1       3.25834    1.266670    1.157940   2.4957   68.60 -0.2517 -0.0301  0.2215  1105.8477  0.135046 -458.932893 -458.924740 -458.923796 -458.966680  29.208 -1666.877257 -1676.870338 -1686.353254 -1551.682920
46363    gdb_46364                 O=C1COC1C1COC1       3.36461    1.131230    0.898890   1.6673   68.95 -0.2520 -0.0396  0.2123  1254.6500  0.134854 -458.925709 -458.917353 -458.916409 -458.960304  29.298 -1662.369232 -1672.234929 -1681.717845 -1547.681923
46364    gdb_46365                 O=C1NCC1C1CCC1       3.31801    1.088660    0.864650   3.4357   80.15 -0.2419  0.0375  0.2795  1348.3136  0.172097 -403.161043 -403.152376 -403.151432 -403.195260  32.039 -1934.105730 -1946.442557 -1957.704461 -1799.328719
46365    gdb_46366                 O=C1NCC1C1CCO1       3.39617    1.139630    0.899470   1.8516   72.79 -0.2433  0.0308  0.2741  1269.6715  0.148265 -439.084053 -439.075533 -439.074589 -439.118634  30.312 -1749.460579 -1760.111917 -1770.187829 -1628.026920
46366    gdb_46367                 O=C1NCC1C1COC1       3.37575    1.115610    0.885580   4.2057   72.34 -0.2453  0.0291  0.2744  1276.6668  0.148282 -439.078395 -439.069810 -439.068866 -439.113551  30.173 -1745.910133 -1756.520683 -1766.596595 -1624.837292
46367    gdb_46368                 O=C1NCC1N1CCC1       3.38015    1.182260    0.923680   3.2535   77.45 -0.2198  0.0327  0.2524  1264.2688  0.160348 -419.196325 -419.187863 -419.186919 -419.230209  31.019 -1807.641331 -1819.217617 -1829.886525 -1679.032734
46368    gdb_46369                 O=C1OCC1C1CCC1       3.43574    1.072890    0.861810   4.0086   75.41 -0.2671  0.0110  0.2781  1334.5292  0.160247 -423.041724 -423.033468 -423.032523 -423.075563  30.428 -1871.502922 -1883.209102 -1893.877383 -1743.226277
46369    gdb_46370                 O=C1OCC1C1CCO1       3.51950    1.123220    0.896890   2.7818   68.09 -0.2585  0.0039  0.2624  1255.4903  0.136370 -458.963965 -458.955837 -458.954893 -458.998224  28.724 -1686.375217 -1696.383985 -1705.866901 -1571.477064
46370    gdb_46371                 O=C1OCC1C1COC1       3.48379    1.103910    0.887540   3.4075   67.73 -0.2571  0.0022  0.2593  1258.6045  0.136436 -458.958149 -458.950008 -458.949063 -458.992567  28.569 -1682.725624 -1692.726235 -1702.208524 -1567.927245
46371    gdb_46372                 O=C1OCC1N1CCC1       3.50163    1.162210    0.919760   4.1904   72.70 -0.2323  0.0064  0.2387  1251.9053  0.148363 -439.076029 -439.067914 -439.066970 -439.109708  29.482 -1744.425447 -1755.330926 -1765.406838 -1622.425775
46372    gdb_46373                 N=C1OCC1CC1CC1       3.56337    0.924600    0.808430   2.2964   80.45 -0.2615  0.0280  0.2894  1457.3736  0.171590 -403.134966 -403.126242 -403.125298 -403.169310  32.420 -1917.742178 -1930.043236 -1941.305141 -1783.044861
46373    gdb_46374                 N=C1OCC1CC1CN1       3.41338    1.083480    0.885410   3.3794   76.66 -0.2309  0.0191  0.2500  1312.6970  0.160785 -419.175022 -419.166641 -419.165697 -419.208619  31.230 -1794.273507 -1805.900621 -1816.569529 -1665.484815
46374    gdb_46375                 N=C1OCC1CC1CO1       3.67439    0.918220    0.801440   2.8358   73.02 -0.2640  0.0204  0.2844  1413.6090  0.147677 -439.056559 -439.048087 -439.047143 -439.090777  30.669 -1732.207847 -1742.889305 -1752.965217 -1610.546402
46375    gdb_46376                 N=C1OCC1CN1CC1       4.02443    0.873200    0.787030   2.1943   77.85 -0.2437  0.0287  0.2724  1469.2930  0.159865 -419.168527 -419.159965 -419.159021 -419.202830  31.323 -1790.197836 -1801.711371 -1812.380279 -1661.852165
46376    gdb_46377                 N=C1OCC1NC1CC1       3.60886    0.981260    0.849470   2.7029   77.40 -0.2229  0.0239  0.2468  1385.6618  0.159872 -419.168844 -419.160210 -419.159266 -419.203180  31.982 -1790.396756 -1801.865111 -1812.534019 -1662.071793
46377    gdb_46378                 N=C1OCC1OC1CC1       3.68725    0.995740    0.863440   1.7683   74.01 -0.2522  0.0154  0.2677  1356.1424  0.147179 -439.049352 -439.040892 -439.039948 -439.083470  31.060 -1727.685389 -1738.374378 -1748.450290 -1605.961193
46378    gdb_46379                 O=C1CCC1CC1CC1       3.48116    0.918610    0.803720   2.5014   83.66 -0.2367 -0.0171  0.2195  1493.8036  0.181927 -387.089213 -387.080129 -387.079184 -387.124054  33.824 -2037.635930 -2050.600266 -2062.454538 -1896.873111
46379    gdb_46380                 O=C1CCC1CC1CO1       3.59991    0.910870    0.795370   3.5200   76.14 -0.2455 -0.0249  0.2206  1451.5890  0.157966 -423.011094 -423.002244 -423.001300 -423.045881  32.091 -1852.282321 -1863.615761 -1874.284669 -1724.600555
46380    gdb_46381                 O=C1CCC1CN1CC1       3.75077    0.909290    0.772800   2.7500   80.53 -0.2364 -0.0181  0.2184  1481.9142  0.170082 -403.121473 -403.112554 -403.111610 -403.156209  32.781 -1909.275199 -1921.453893 -1932.715797 -1774.823865
46381    gdb_46382                 O=C1CCC1OC1CC1       3.58592    0.987420    0.857530   2.2412   77.15 -0.2278 -0.0255  0.2023  1391.5288  0.157606 -423.004412 -422.995621 -422.994676 -423.038875  32.458 -1848.089306 -1859.459769 -1870.128050 -1720.204227
46382    gdb_46383                 C1CC1CN2CCC2=O       3.22774    1.020800    0.891450   3.5717   80.89 -0.2384  0.0391  0.2774  1376.7796  0.171598 -403.158350 -403.149435 -403.148490 -403.193531  32.433 -1932.415848 -1944.597053 -1955.858329 -1798.243756
46383    gdb_46384                 O=C1CCN1CC1CN1       3.73618    0.946900    0.802710   2.9753   78.29 -0.2455  0.0330  0.2785  1426.7592  0.160310 -419.198100 -419.189343 -419.188399 -419.232974  31.487 -1808.755159 -1820.146330 -1830.815238 -1680.767796
46384    gdb_46385                 O=C1CCN1CC1CO1       3.78568    0.960060    0.814660   2.5130   74.78 -0.2433  0.0343  0.2776  1392.8260  0.147529 -439.080913 -439.072240 -439.071296 -439.115803  30.756 -1747.490201 -1758.045530 -1768.121442 -1626.250442
46385    gdb_46386                 O=C1CNC1CC1CC1       3.79009    0.893590    0.768150   2.5777   80.35 -0.2394 -0.0233  0.2161  1495.9939  0.170632 -403.126357 -403.117441 -403.116496 -403.161009  33.036 -1912.339953 -1924.520530 -1935.781806 -1777.835908
46386    gdb_46387                 O=C1CNC1CC1CO1       3.92179    0.868040    0.770800   1.9427   73.60 -0.2453 -0.0268  0.2186  1466.9287  0.146777 -439.049477 -439.040798 -439.039854 -439.084120  31.245 -1727.763828 -1738.315392 -1748.391304 -1606.369074
46387    gdb_46388                 O=C1CNC1CN1CC1       3.85757    0.935200    0.797320   2.3034   77.37 -0.2365 -0.0262  0.2102  1429.3317  0.159017 -419.160084 -419.151403 -419.150459 -419.194321  31.932 -1784.899777 -1796.338639 -1807.007547 -1656.512691
46388    gdb_46389                 O=C1COC1CC1CC1       3.87085    0.912270    0.790350   1.1309   76.75 -0.2534 -0.0314  0.2219  1450.8038  0.157915 -423.006312 -422.997502 -422.996557 -423.040977  32.124 -1849.281573 -1860.640114 -1871.308394 -1721.523251
46389    gdb_46390                 O=C1COC1CC1CO1       4.01539    0.871300    0.778720   1.8872   70.12 -0.2593 -0.0351  0.2242  1441.9039  0.133932 -458.928979 -458.920383 -458.919439 -458.963676  30.385 -1664.421187 -1674.136281 -1683.619197 -1549.797883
46390    gdb_46391                 O=C1COC1CN1CC1       3.95128    0.952490    0.817490   1.5732   73.82 -0.2412 -0.0348  0.2064  1388.4034  0.146088 -439.039588 -439.030957 -439.030012 -439.074041  31.097 -1721.558391 -1732.140076 -1742.215360 -1600.044411
46391    gdb_46392                 O=C1NCC1CC1CC1       3.48781    0.941760    0.817190   3.3741   80.23 -0.2447  0.0362  0.2809  1446.1756  0.171540 -403.159093 -403.150149 -403.149205 -403.193655  32.956 -1932.882087 -1945.045094 -1956.306998 -1798.321567
46392    gdb_46393                 O=C1NCC1CC1CO1       3.59282    0.935740    0.810610   4.1332   72.77 -0.2522  0.0288  0.2810  1402.3186  0.147648 -439.080909 -439.072226 -439.071282 -439.115332  31.190 -1747.487691 -1758.036745 -1768.112657 -1625.954885
46393    gdb_46394                 O=C1NCC1CN1CC1       3.93136    0.910340    0.783650   3.7914   77.12 -0.2398  0.0365  0.2763  1444.8717  0.159607 -419.191397 -419.182573 -419.181629 -419.226023  31.962 -1804.548967 -1815.898094 -1826.567002 -1676.405981
46394    gdb_46395                 O=C1NCC1OC1CC1       3.59891    1.011280    0.869810   2.7733   73.74 -0.2333  0.0243  0.2576  1348.3772  0.147220 -439.073403 -439.064747 -439.063803 -439.107719  31.545 -1742.777608 -1753.343605 -1763.419517 -1621.177659
46395    gdb_46396                 O=C1OCC1CC1CC1       3.60008    0.929360    0.813620   3.8283   75.47 -0.2703  0.0103  0.2806  1432.7935  0.159636 -423.039723 -423.031164 -423.030220 -423.073993  31.368 -1870.247276 -1881.763322 -1892.432230 -1742.241088
46396    gdb_46397                 O=C1OCC1CC1CN1       3.44009    1.093130    0.892650   4.4519   71.73 -0.2406  0.0019  0.2425  1289.2087  0.148731 -439.079104 -439.070838 -439.069894 -439.112774  30.234 -1746.355037 -1757.165762 -1767.241674 -1624.349717
46397    gdb_46398                 O=C1OCC1CC1CO1       3.71293    0.921760    0.805730   3.8457   68.10 -0.2723  0.0023  0.2747  1390.5433  0.135705 -458.960712 -458.952403 -458.951458 -458.994867  29.617 -1684.333930 -1694.229119 -1703.711408 -1569.370516
46398    gdb_46399                 O=C1OCC1CN1CC1       4.07266    0.904180    0.784010   4.0931   72.51 -0.2500  0.0094  0.2593  1426.8129  0.147753 -439.072032 -439.063625 -439.062681 -439.106223  30.355 -1741.917293 -1752.639540 -1762.715452 -1620.238906
46399    gdb_46400                 O=C1OCC1NC1CC1       4.03937    0.901660    0.782310   4.4820   72.56 -0.2307  0.0040  0.2347  1438.2913  0.147645 -439.073615 -439.065056 -439.064111 -439.108084  31.271 -1742.910640 -1753.537505 -1763.612789 -1621.406700
46400    gdb_46401                 O=C1OCC1OC1CC1       3.73509    0.990710    0.862030   3.4761   69.06 -0.2541 -0.0024  0.2517  1340.4332  0.135159 -458.952691 -458.944373 -458.943429 -458.986830  30.040 -1679.300680 -1689.190222 -1698.673138 -1564.327226
46401    gdb_46402                  N=C1OCC1CCC#C       3.88542    0.809970    0.712750   2.4412   79.25 -0.2595  0.0205  0.2801  1553.4117  0.146732 -401.915173 -401.906097 -401.905152 -401.949816  33.017 -1780.162712 -1790.465782 -1800.541067 -1659.023982
46402    gdb_46403                  N=C1OCC1CCC#N       3.89438    0.816300    0.717120   4.6139   74.16 -0.2790  0.0081  0.2871  1511.5814  0.136581 -418.023792 -418.015117 -418.014172 -418.058193  30.860 -1699.717941 -1709.383462 -1718.865750 -1584.804727
46403    gdb_46404                  N=C1OCC1NCC#C       3.24805    0.994210    0.892830   2.6008   75.26 -0.2434  0.0190  0.2624  1324.7439  0.135575 -417.948861 -417.939994 -417.939050 -417.983316  32.201 -1652.698064 -1662.243103 -1671.726019 -1537.818736
46404    gdb_46405                  N=C1OCC1NCC#N       3.87258    0.864410    0.756190   4.6828   71.29 -0.2603  0.0008  0.2611  1437.8566  0.124979 -434.053991 -434.045429 -434.044485 -434.088325  30.214 -1570.063914 -1578.911163 -1587.801083 -1461.486031
46405    gdb_46406                  N=C1OCC1OCC#C       3.96299    0.871140    0.762030   1.6052   73.06 -0.2583  0.0047  0.2630  1447.7230  0.122297 -437.823819 -437.814948 -437.814003 -437.858468  31.517 -1586.504022 -1595.157998 -1604.047291 -1478.483995
46406    gdb_46407                  N=C1OCC1OCC#N       3.94438    0.880130    0.769120   4.2299   67.92 -0.2798 -0.0119  0.2679  1406.2052  0.112025 -453.929009 -453.920522 -453.919577 -453.963460  29.443 -1503.907522 -1511.913282 -1520.209578 -1402.140623
46407    gdb_46408                  O=C1CCC1CCC#C       3.90568    0.800200    0.701110   2.9102   82.51 -0.2433 -0.0239  0.2194  1598.4364  0.157036 -385.869454 -385.859999 -385.859055 -385.904623  34.441 -1900.077799 -1911.032224 -1921.701132 -1772.891765
46408    gdb_46409                  O=C1CCC1CCC#N       3.92719    0.804470    0.703920   5.4508   77.33 -0.2556 -0.0355  0.2201  1558.8295  0.146911 -401.978256 -401.969211 -401.968267 -402.013138  32.275 -1819.747862 -1830.070385 -1840.146297 -1698.759107
46409    gdb_46410                  O=C1CCC1NCC#C       3.99117    0.835420    0.726470   3.1429   79.53 -0.2254 -0.0255  0.1999  1536.0733  0.145452 -401.902002 -401.892657 -401.891713 -401.937081  33.781 -1771.897791 -1782.032061 -1792.107973 -1651.032655
46410    gdb_46411                  O=C1CCC1NCC#N       3.95059    0.845540    0.735880   5.5215   74.31 -0.2429 -0.0381  0.2048  1490.6799  0.135299 -418.009161 -418.000226 -417.999282 -418.043931  31.656 -1690.536856 -1700.039225 -1709.522141 -1575.855194
46411    gdb_46412                  O=C1CCC1OCC#C       4.00881    0.855150    0.744740   2.2730   76.26 -0.2328 -0.0319  0.2009  1496.1490  0.132667 -421.778767 -421.769534 -421.768590 -421.813851  32.937 -1706.837658 -1716.153656 -1725.636572 -1592.713223
46412    gdb_46413                  O=C1CCC1OCC#N       4.01246    0.861770    0.749530   5.1616   71.01 -0.2493 -0.0456  0.2037  1456.5699  0.122405 -437.884225 -437.875373 -437.874429 -437.919102  30.859 -1624.409330 -1633.075230 -1641.965150 -1516.532376
46413    gdb_46414                  C#CCCN1CCC1=O       4.15194    0.778550    0.689920   3.4815   80.95 -0.2449  0.0311  0.2759  1603.4235  0.146469 -401.938296 -401.928950 -401.928005 -401.973833  33.148 -1794.672602 -1804.806245 -1814.881530 -1674.094866
46414    gdb_46415                C1CN(C1=O)CCC#N       4.16211    0.776780    0.689110   5.0032   75.79 -0.2608  0.0171  0.2779  1571.5955  0.136168 -418.045471 -418.036475 -418.035531 -418.080906  31.096 -1713.321708 -1722.785799 -1732.268715 -1599.057339
46415    gdb_46416                  O=C1CNC1CCC#C       4.07888    0.746610    0.665010   2.6425   79.74 -0.2463 -0.0295  0.2168  1645.9446  0.145671 -401.906643 -401.897309 -401.896365 -401.941793  33.670 -1774.810060 -1784.951233 -1795.027145 -1653.989477
46416    gdb_46417                  O=C1CNC1CCC#N       4.09865    0.746910    0.666360   5.3154   74.52 -0.2606 -0.0404  0.2202  1608.8604  0.135518 -418.014847 -418.005902 -418.004958 -418.049797  31.525 -1694.104873 -1703.600966 -1713.083882 -1579.536162
46417    gdb_46418                  O=C1COC1CCC#C       4.13742    0.756550    0.679580   0.9126   76.02 -0.2580 -0.0371  0.2208  1605.3268  0.132988 -421.786832 -421.777619 -421.776675 -421.821942  32.738 -1711.898518 -1721.227067 -1730.709983 -1597.790399
46418    gdb_46419                  O=C1COC1CCC#N       4.18086    0.755580    0.679670   3.8312   70.80 -0.2734 -0.0482  0.2252  1570.6202  0.122810 -437.894590 -437.885766 -437.884821 -437.929486  30.608 -1630.913461 -1639.596931 -1648.486223 -1523.048429
46419    gdb_46420                  O=C1NCC1CCC#C       3.79683    0.823210    0.719740   3.7593   78.97 -0.2502  0.0287  0.2788  1542.4276  0.146663 -401.939396 -401.930084 -401.929140 -401.974341  33.557 -1795.362862 -1805.517841 -1815.593753 -1674.413640
46420    gdb_46421                  O=C1NCC1CCC#N       3.80629    0.829760    0.724380   5.9587   73.85 -0.2630  0.0159  0.2790  1500.8726  0.136554 -418.048191 -418.039301 -418.038357 -418.082839  31.375 -1715.028533 -1724.559139 -1734.042055 -1600.270314
46421    gdb_46422                  O=C1NCC1NCC#C       3.20149    1.007460    0.897500   3.6740   75.00 -0.2338  0.0259  0.2597  1319.2086  0.135619 -417.973314 -417.964265 -417.963321 -418.007908  32.686 -1668.042541 -1677.473374 -1686.956290 -1553.250437
46422    gdb_46423                  O=C1NCC1NCC#N       3.79404    0.878260    0.763080   5.8331   70.93 -0.2497  0.0076  0.2573  1427.9965  0.125061 -434.078748 -434.070016 -434.069072 -434.113222  30.666 -1585.599154 -1594.339727 -1603.229647 -1477.109123
46423    gdb_46424                  O=C1NCC1OCC#C       3.87110    0.882400    0.766330   2.8009   72.71 -0.2389  0.0122  0.2511  1440.9766  0.122334 -437.847869 -437.838798 -437.837854 -437.882756  32.001 -1601.595613 -1610.124088 -1619.014008 -1493.724934
46424    gdb_46425                  O=C1NCC1OCC#N       3.85977    0.891100    0.773060   5.2887   67.53 -0.2561 -0.0055  0.2506  1400.2043  0.112093 -453.953265 -453.944589 -453.943644 -453.987940  29.903 -1519.128380 -1527.015541 -1535.311838 -1417.502043
46425    gdb_46426                  O=C1OCC1CCC#C       3.94418    0.810260    0.713870   3.7401   74.21 -0.2662  0.0030  0.2693  1533.3812  0.134738 -421.819332 -421.810398 -421.809453 -421.853977  31.969 -1732.292560 -1741.796184 -1751.278473 -1617.892650
46426    gdb_46427                  O=C1OCC1CCC#N       3.95657    0.815270    0.717040   4.7031   69.16 -0.2893 -0.0095  0.2798  1493.8042  0.124545 -437.927040 -437.918492 -437.917548 -437.961467  29.846 -1651.276128 -1660.132790 -1669.022710 -1543.116795
46427    gdb_46428                  O=C1OCC1NCC#C       3.26829    0.997090    0.898900   4.1914   70.21 -0.2493  0.0023  0.2516  1302.7344  0.123577 -437.852702 -437.843982 -437.843038 -437.887136  31.163 -1604.628364 -1613.377095 -1622.267015 -1496.473423
46428    gdb_46429                  O=C1OCC1NCC#N       3.95670    0.861580    0.754390   5.0095   66.27 -0.2664 -0.0156  0.2508  1421.8090  0.112921 -453.956618 -453.948173 -453.947229 -453.990992  29.217 -1521.232418 -1529.264533 -1537.561457 -1419.417200
46429    gdb_46430                  O=C1OCC1OCC#C       4.04768    0.863570    0.757070   3.1755   68.09 -0.2601 -0.0117  0.2485  1436.5649  0.110245 -457.726592 -457.717842 -457.716897 -457.761319  30.504 -1537.764143 -1545.605495 -1553.901792 -1436.530626
46430    gdb_46431                  O=C1OCC1OCC#N       4.04860    0.869870    0.761310   4.0855   62.98 -0.2792 -0.0279  0.2514  1398.3306  0.099938 -473.830709 -473.822328 -473.821384 -473.865259  28.457 -1454.494326 -1461.678049 -1469.381977 -1359.527114
46431    gdb_46432              N=C1OCC2(CC12)C#C       3.81178    1.194250    1.096970   2.6350   78.14 -0.2531  0.0082  0.2613  1120.8047  0.124727 -400.722930 -400.715178 -400.714234 -400.755124  30.066 -1659.871119 -1669.227906 -1678.117826 -1550.566581
46432    gdb_46433              N=C1OCC2(CC12)C#N       3.80737    1.202630    1.101160   2.5770   72.45 -0.2758 -0.0108  0.2650  1092.7158  0.114513 -416.827935 -416.820559 -416.819615 -416.859947  27.901 -1577.158530 -1585.862080 -1594.159004 -1474.117160
46433    gdb_46434              N=C1OCC2(CN12)C#C       3.89331    1.248580    1.129370   3.8241   74.11 -0.2628  0.0043  0.2671  1078.8155  0.112675 -416.757609 -416.749993 -416.749048 -416.789765  29.130 -1533.028332 -1541.581280 -1549.877577 -1430.077323
46434    gdb_46435              N=C1OCC2(CN12)C#N       3.88192    1.257640    1.134310   4.0652   68.57 -0.2830 -0.0170  0.2660  1051.4920  0.102308 -432.860325 -432.853056 -432.852112 -432.892317  27.087 -1448.879375 -1456.760888 -1464.464816 -1352.202829
46435    gdb_46436              N=C1OCC2(NC12)C#C       3.98761    1.200640    1.090260   3.2651   75.06 -0.2482 -0.0011  0.2472  1103.6258  0.113240 -416.760120 -416.752506 -416.751562 -416.792214  29.252 -1534.604007 -1543.158210 -1551.455134 -1431.614093
46436    gdb_46437              N=C1OCC2(NC12)C#N       3.96598    1.209900    1.096430   1.0309   69.49 -0.2729 -0.0211  0.2518  1075.2186  0.102877 -432.862842 -432.855586 -432.854642 -432.894764  27.172 -1450.458816 -1458.348486 -1466.052414 -1353.738343
46437    gdb_46438              N=C1OCC2(OC12)C#C       4.17168    1.201440    1.084630   3.2017   71.09 -0.2658 -0.0127  0.2531  1089.6508  0.100295 -436.639665 -436.632148 -436.631203 -436.671714  28.512 -1471.288349 -1479.014868 -1486.718168 -1375.007761
46438    gdb_46439              N=C1OCC2(OC12)C#N       4.15440    1.209340    1.089550   2.3525   65.59 -0.2883 -0.0339  0.2545  1062.0952  0.089854 -452.740649 -452.733471 -452.732527 -452.772528  26.517 -1386.052547 -1393.102610 -1400.213542 -1296.042656
46439    gdb_46440              O=C1CCC2(CC12)C#C       3.48601    1.182630    1.083780   2.7130   80.20 -0.2382 -0.0204  0.2178  1148.6266  0.135647 -384.681635 -384.673643 -384.672699 -384.714092  31.217 -1782.562306 -1792.657671 -1802.140587 -1667.045429
46440    gdb_46441              O=C1CCC2(CC12)C#N       3.49785    1.189740    1.084760   3.2768   74.23 -0.2581 -0.0376  0.2206  1121.5682  0.125438 -400.787698 -400.780071 -400.779127 -400.819994  29.056 -1700.513622 -1709.948847 -1718.838767 -1591.273090
46441    gdb_46442              O=C1CCC2(CN12)C#C       3.62033    1.237280    1.099610   3.8323   75.90 -0.2564 -0.0172  0.2392  1110.5241  0.123628 -400.722170 -400.714222 -400.713278 -400.754889  30.335 -1659.394212 -1668.628007 -1677.517927 -1550.419117
46442    gdb_46443              O=C1CCC2(CN12)C#N       3.60637    1.261510    1.102740   4.0019   70.18 -0.2744 -0.0319  0.2424  1079.3978  0.113374 -416.826458 -416.818831 -416.817887 -416.859313  28.183 -1576.231699 -1584.777745 -1593.074669 -1473.719319
46443    gdb_46444              O=C1CCC2(NC12)C#C       3.65009    1.189780    1.081610   2.9136   76.88 -0.2338 -0.0278  0.2060  1128.3240  0.124180 -400.720470 -400.712608 -400.711664 -400.752832  30.424 -1658.327447 -1667.615208 -1676.505128 -1549.128331
46444    gdb_46445              O=C1CCC2(NC12)C#N       3.64759    1.197800    1.084510   1.7575   71.04 -0.2553 -0.0456  0.2097  1101.0300  0.113842 -416.824360 -416.816852 -416.815908 -416.856558  28.340 -1574.915186 -1583.535904 -1591.832828 -1471.990532
46445    gdb_46446              O=C1CCC2(OC12)C#C       3.80343    1.191680    1.075050   2.8011   72.86 -0.2457 -0.0398  0.2059  1114.5056  0.111299 -420.600181 -420.592409 -420.591464 -420.632535  29.652 -1595.115955 -1603.571639 -1611.867936 -1492.649383
46446    gdb_46447              O=C1CCC2(OC12)C#N       3.80340    1.198460    1.077070   2.6798   67.10 -0.2666 -0.0587  0.2080  1087.9926  0.100904 -436.702455 -436.695021 -436.694077 -436.734644  27.639 -1510.689639 -1518.468241 -1526.172169 -1414.496902
46447    gdb_46448              O=C1CNC2(CC12)C#C       3.58423    1.203200    1.103630   2.1825   76.69 -0.2185 -0.0245  0.1939  1116.9490  0.124051 -400.714111 -400.706205 -400.705261 -400.746515  30.691 -1654.337117 -1663.597268 -1672.487188 -1545.164356
46448    gdb_46449              O=C1CNC2(CC12)C#N       3.60290    1.210550    1.104160   2.0880   70.84 -0.2392 -0.0423  0.1970  1090.3849  0.113740 -416.818338 -416.810782 -416.809838 -416.850602  28.596 -1571.136326 -1579.726925 -1588.023849 -1468.253088
46449    gdb_46450              O=C1COC2(CC12)C#C       3.65662    1.216780    1.117100   1.9958   73.38 -0.2408 -0.0327  0.2081  1094.8764  0.110869 -420.590763 -420.582914 -420.581970 -420.623287  29.864 -1589.206076 -1597.613441 -1605.910365 -1486.846180
46450    gdb_46451              O=C1COC2(CC12)C#N       3.66116    1.225040    1.119200   2.8505   67.58 -0.2657 -0.0509  0.2148  1068.2988  0.100535 -436.694126 -436.686615 -436.685670 -436.726548  27.789 -1505.463117 -1513.193400 -1520.896701 -1409.416589
46451    gdb_46452              O=C1NCC2(CC12)C#C       3.78708    1.186110    1.079890   3.3273   76.30 -0.2401  0.0128  0.2529  1124.1642  0.124992 -400.748731 -400.740864 -400.739920 -400.781023  30.445 -1676.061479 -1685.346102 -1694.236022 -1566.818437
46452    gdb_46453              O=C1NCC2(CC12)C#N       3.79115    1.194340    1.082800   3.1855   70.72 -0.2604 -0.0057  0.2547  1096.2639  0.114805 -416.854356 -416.846868 -416.845924 -416.886460  28.264 -1593.737946 -1602.371214 -1610.668138 -1490.754306
46453    gdb_46454              O=C1NCC2(CN12)C#C       3.87316    1.243220    1.113530   4.6014   72.57 -0.2565  0.0109  0.2674  1080.5462  0.112981 -416.786979 -416.779219 -416.778275 -416.819249  29.567 -1551.458272 -1559.920858 -1568.217782 -1448.578799
46454    gdb_46455              O=C1NCC2(CN12)C#N       3.86884    1.252140    1.117400   4.8160   67.11 -0.2786 -0.0102  0.2684  1053.3596  0.102652 -432.890518 -432.883113 -432.882169 -432.922604  27.504 -1467.825755 -1475.621926 -1483.325854 -1371.208194
46455    gdb_46456              O=C1NCC2(NC12)C#C       3.97878    1.191650    1.071050   3.7831   73.13 -0.2347  0.0050  0.2397  1107.6537  0.113458 -416.785702 -416.777952 -416.777008 -416.817910  29.697 -1550.656943 -1559.125804 -1567.422728 -1447.738564
46456    gdb_46457              O=C1NCC2(NC12)C#N       3.96395    1.200720    1.076430   2.0372   67.70 -0.2566 -0.0149  0.2417  1079.2870  0.103130 -432.889061 -432.881681 -432.880737 -432.921075  27.593 -1466.911474 -1474.723334 -1482.427262 -1370.248733
46457    gdb_46458              O=C1NCC2(OC12)C#C       4.15550    1.191410    1.065680   3.9593   69.10 -0.2470 -0.0073  0.2398  1094.2014  0.100478 -436.664833 -436.657164 -436.656220 -436.697020  29.000 -1487.081496 -1494.712633 -1502.416561 -1390.887504
46458    gdb_46459              O=C1OCC2(CC12)C#C       3.87199    1.192280    1.091060   3.9983   72.42 -0.2585 -0.0052  0.2533  1101.8672  0.112606 -420.624255 -420.616664 -420.615720 -420.656358  29.065 -1610.222607 -1618.791870 -1627.088794 -1507.598530
46459    gdb_46460              O=C1OCC2(CC12)C#N       3.87189    1.200260    1.094400   2.3004   66.91 -0.2857 -0.0242  0.2615  1074.2150  0.102376 -436.728389 -436.721170 -436.720226 -436.760308  26.917 -1526.963458 -1534.876974 -1542.580902 -1430.601293
46460    gdb_46461              O=C1OCC2(CN12)C#C       3.96299    1.249120    1.123590   4.7453   68.59 -0.2718 -0.0047  0.2671  1059.4524  0.100635 -436.661490 -436.654040 -436.653095 -436.693524  28.100 -1484.983733 -1492.752295 -1500.455595 -1388.693732
46461    gdb_46462              O=C1OCC2(CN12)C#N       3.95342    1.257860    1.127850   3.6660   63.24 -0.3028 -0.0262  0.2767  1032.5513  0.090263 -452.763328 -452.756224 -452.755280 -452.795191  26.067 -1400.283823 -1407.380323 -1414.491255 -1310.263892
46462    gdb_46463              O=C1OCC2(NC12)C#C       4.05169    1.197320    1.085260   4.7906   69.28 -0.2517 -0.0149  0.2368  1084.8576  0.101077 -436.660104 -436.652648 -436.651704 -436.692109  28.279 -1484.114006 -1491.878802 -1499.582730 -1387.805807
46463    gdb_46464              O=C1OCC2(NC12)C#N       4.03434    1.206030    1.090620   1.4610   63.91 -0.2774 -0.0350  0.2424  1056.9310  0.090699 -452.761891 -452.754790 -452.753846 -452.793717  26.215 -1399.382093 -1406.480475 -1413.591407 -1309.338944
46464    gdb_46465              O=C1OCC2(OC12)C#C       4.23510    1.197840    1.080230   4.2892   65.35 -0.2667 -0.0281  0.2386  1070.9974  0.088121 -456.538413 -456.531048 -456.530104 -456.570380  27.552 -1420.022747 -1426.956094 -1434.067025 -1330.428267
46465    gdb_46466              O=C1OCC2(OC12)C#N       4.22296    1.205100    1.084270   1.1737   60.03 -0.2916 -0.0492  0.2424  1043.9997  0.077670 -472.638336 -472.631309 -472.630365 -472.670131  25.570 -1334.121157 -1340.377422 -1346.895358 -1250.796119
46466    gdb_46467              N=C1NCC2(CC2)C1=O       2.98252    1.526670    1.103880   5.8760   76.68 -0.2343 -0.0478  0.1865  1086.7986  0.137061 -418.026133 -418.017897 -418.016952 -418.060271  30.567 -1701.186939 -1711.127937 -1720.610225 -1586.108691
46467    gdb_46468              N=C1NCC2(CN2)C1=O       3.02870    1.522580    1.101530   6.8913   73.18 -0.2382 -0.0566  0.1816  1069.4317  0.125683 -434.058199 -434.050224 -434.049279 -434.091240  29.706 -1572.704471 -1581.920069 -1590.809361 -1463.315220
46468    gdb_46469              N=C1NCC2(CO2)C1=O       3.06431    1.529650    1.103330   5.8090   69.13 -0.2444 -0.0681  0.1763  1050.6218  0.112930 -453.939449 -453.931580 -453.930635 -453.972376  28.992 -1510.458716 -1518.852277 -1527.148573 -1407.735493
46469    gdb_46470              N=C1OCC2(CC2)C1=O       3.01822    1.533080    1.112160   4.8657   72.79 -0.2557 -0.0656  0.1901  1066.1779  0.124949 -437.902846 -437.895070 -437.894125 -437.935788  29.011 -1636.094176 -1645.435275 -1654.324567 -1527.002991
46470    gdb_46471              N=C1OCC2(CN2)C1=O       3.06259    1.530570    1.109320   5.6502   69.30 -0.2525 -0.0742  0.1783  1048.9759  0.113355 -453.934496 -453.926821 -453.925877 -453.967458  28.243 -1507.350664 -1515.865961 -1524.162885 -1404.649404
46471    gdb_46472              N=C1OCC2(CO2)C1=O       3.09891    1.537770    1.111290   4.4772   65.23 -0.2608 -0.0861  0.1747  1030.1960  0.100567 -473.814927 -473.807362 -473.806418 -473.847725  27.538 -1444.590979 -1452.286749 -1459.990677 -1348.524371
46472    gdb_46473            C1CC2(CC2)C(=O)C1=O       2.84889    1.513200    1.095790   4.8260   73.90 -0.2288 -0.0841  0.1448  1094.0254  0.135858 -421.857401 -421.849421 -421.848477 -421.890284  30.178 -1756.181200 -1766.283468 -1775.766384 -1640.675619
46473    gdb_46474              O=C1CCC2(CN2)C1=O       2.88913    1.514110    1.096690   5.5767   70.17 -0.2313 -0.0925  0.1388  1075.1353  0.124354 -437.890038 -437.882173 -437.881229 -437.922907  29.389 -1628.057040 -1637.342291 -1646.232211 -1518.920047
46474    gdb_46475              O=C1CCC2(CO2)C1=O       2.92207    1.523570    1.098730   4.3871   66.20 -0.2376 -0.1027  0.1349  1056.1898  0.111494 -457.770608 -457.762812 -457.761868 -457.803509  28.715 -1565.384579 -1573.824575 -1582.121499 -1463.005231
46475    gdb_46476            C1CC12C(=O)C(=O)CN2       2.89969    1.534920    1.115620   3.8672   70.48 -0.2178 -0.0895  0.1283  1063.9288  0.124354 -437.892182 -437.884287 -437.883343 -437.924935  29.672 -1629.402420 -1638.668845 -1647.558765 -1520.192636
46476    gdb_46477            C1CC12C(=O)C(=O)CO2       2.95773    1.549330    1.118480   3.3915   68.21 -0.2367 -0.0989  0.1379  1046.1603  0.110953 -457.768844 -457.760965 -457.760021 -457.801852  29.031 -1564.277653 -1572.665566 -1580.962490 -1461.965448
46477    gdb_46478              C1CC12CNC(=O)C2=O       3.00705    1.514360    1.100660   6.0657   71.01 -0.2327 -0.0593  0.1734  1069.6287  0.125448 -437.929292 -437.921478 -437.920534 -437.962026  29.304 -1652.689279 -1662.006532 -1670.896452 -1543.467572
46478    gdb_46479              O=C1NCC2(CN2)C1=O       3.05385    1.510810    1.097310   6.8767   67.58 -0.2343 -0.0681  0.1662  1052.7056  0.113886 -453.961146 -453.953434 -453.952490 -453.993874  28.532 -1524.073779 -1532.565858 -1540.862782 -1421.225681
46479    gdb_46480              O=C1NCC2(CO2)C1=O       3.08969    1.516910    1.099000   5.6796   63.56 -0.2413 -0.0800  0.1613  1034.1177  0.101103 -473.841813 -473.834203 -473.833259 -473.874472  27.819 -1461.462186 -1469.129718 -1476.833646 -1365.308354
46480    gdb_46481              C1CC12COC(=O)C2=O       3.03829    1.524380    1.110110   5.7066   67.02 -0.2530 -0.0799  0.1730  1049.1635  0.112854 -457.801422 -457.793800 -457.792856 -457.834171  28.108 -1584.720641 -1593.269824 -1601.566748 -1482.245911
46481    gdb_46482              O=C1OCC2(CN2)C1=O       3.08260    1.522120    1.107420   6.0551   63.63 -0.2530 -0.0892  0.1638  1031.8493  0.101266 -473.832676 -473.825157 -473.824212 -473.865440  27.336 -1455.728636 -1463.453272 -1471.156572 -1359.640693
46482    gdb_46483              O=C1OCC2(CO2)C1=O       3.11940    1.527810    1.108970   4.8789   59.54 -0.2606 -0.1014  0.1592  1013.5264  0.088461 -493.712284 -493.704866 -493.703922 -493.744918  26.645 -1392.452511 -1399.351973 -1406.462905 -1303.020556
46483    gdb_46484              N=C1OCC2(CC2)C=C1       4.07790    1.211250    1.041880   3.7847   83.66 -0.2385 -0.0297  0.2087  1164.8577  0.149562 -401.959038 -401.951425 -401.950481 -401.991131  30.089 -1807.688394 -1818.909510 -1828.985422 -1684.949516
46484    gdb_46485              N=C1OCC2(CN2)C=C1       4.15833    1.219430    1.044330   3.7116   79.59 -0.2481 -0.0369  0.2111  1140.7752  0.138166 -417.997197 -417.989724 -417.988780 -418.029236  29.201 -1683.029339 -1693.449126 -1702.932042 -1566.633949
46485    gdb_46486              N=C1OCC2(CO2)C=C1       4.23733    1.222980    1.041710   3.5167   76.21 -0.2516 -0.0462  0.2054  1123.6944  0.125407 -437.879980 -437.872588 -437.871644 -437.911996  28.481 -1621.745555 -1631.327617 -1640.217537 -1512.073297
46486    gdb_46487              C1CC2(CC2)C=CC1=O       3.92457    1.161070    0.994200   4.0199   85.09 -0.2328 -0.0455  0.1873  1210.8400  0.160805 -385.921412 -385.913618 -385.912674 -385.953707  30.965 -1932.681912 -1944.678629 -1955.347537 -1803.692417
46487    gdb_46488              O=C1CCC2(CN2)C=C1       3.99971    1.168030    0.996420   3.5936   80.72 -0.2394 -0.0527  0.1867  1186.4848  0.149472 -401.959823 -401.952165 -401.951221 -401.992068  30.080 -1808.180989 -1819.373867 -1829.449779 -1685.537492
46488    gdb_46489              O=C1CCC2(CO2)C=C1       4.04983    1.177600    1.001100   3.1858   77.11 -0.2441 -0.0609  0.1833  1164.0557  0.136644 -421.843037 -421.835450 -421.834506 -421.875306  29.390 -1747.167661 -1757.516540 -1766.999456 -1631.276789
46489    gdb_46490              C1CC12C=CC(=O)CN2       4.03283    1.191590    1.020130   3.6123   81.75 -0.2159 -0.0494  0.1664  1171.6414  0.149361 -401.958967 -401.951273 -401.950329 -401.991185  30.441 -1807.643841 -1818.814129 -1828.890041 -1684.983402
46490    gdb_46491              C1CC12C=CC(=O)CO2       4.11451    1.217990    1.040140   3.7401   78.82 -0.2327 -0.0550  0.1777  1142.1273  0.136223 -421.835549 -421.827948 -421.827004 -421.867699  29.713 -1742.468874 -1752.808967 -1762.291883 -1626.503328
46491    gdb_46492              C1CC12CNC(=O)C=C2       4.03520    1.188160    1.021450   4.4636   80.64 -0.2368 -0.0302  0.2065  1174.2680  0.149942 -401.984374 -401.976682 -401.975738 -402.016524  30.354 -1823.586962 -1834.758505 -1844.834417 -1700.883852
46492    gdb_46493              O=C1NCC2(CN2)C=C1       4.10634    1.190740    1.021040   3.9193   76.70 -0.2434 -0.0367  0.2066  1150.7602  0.138645 -418.023983 -418.016446 -418.015502 -418.056041  29.438 -1699.837795 -1710.217421 -1719.700337 -1583.454328
46493    gdb_46494              O=C1NCC2(CO2)C=C1       4.20891    1.184430    1.011080   2.8999   72.88 -0.2478 -0.0451  0.2027  1137.9433  0.125831 -437.906534 -437.899070 -437.898126 -437.938618  28.746 -1638.408429 -1647.945311 -1656.835231 -1528.778841
46494    gdb_46495              C1CC12COC(=O)C=C2       4.06955    1.211450    1.046620   5.2213   77.20 -0.2595 -0.0442  0.2152  1141.9221  0.137280 -421.858673 -421.851169 -421.850225 -421.890743  29.203 -1756.979392 -1767.380354 -1776.863270 -1640.963645
46495    gdb_46496              O=C1OCC2(CN2)C=C1       4.14485    1.220190    1.049360   4.8046   73.13 -0.2654 -0.0517  0.2137  1117.9745  0.125855 -437.896461 -437.889089 -437.888145 -437.928490  28.335 -1632.087531 -1641.682143 -1650.572063 -1522.423430
46496    gdb_46497              O=C1OCC2(CO2)C=C1       4.22868    1.222350    1.044590   5.0021   69.76 -0.2715 -0.0609  0.2106  1102.2581  0.113081 -457.778506 -457.771211 -457.770267 -457.810520  27.623 -1570.340645 -1579.095023 -1587.391947 -1467.404696
46497    gdb_46498               N=C1CCC2(CC2)CO1       3.67149    1.211050    1.042310   3.2631   80.89 -0.2527  0.0237  0.2764  1195.4376  0.173042 -403.158904 -403.150847 -403.149903 -403.191569  31.698 -1932.763488 -1945.483095 -1956.744999 -1797.012584
46498    gdb_46499               N=C1CCC2(CN2)CO1       3.49501    1.229420    1.082680   2.5424   76.66 -0.2493  0.0283  0.2776  1158.7567  0.161908 -419.198409 -419.190477 -419.189532 -419.231782  30.728 -1808.949060 -1820.857926 -1831.526206 -1680.019806
46499    gdb_46500               N=C1CCC2(CO2)CO1       3.95280    1.172170    1.018030   2.0782   73.23 -0.2578  0.0257  0.2835  1173.8062  0.148953 -439.081647 -439.073856 -439.072912 -439.114443  30.099 -1747.950792 -1759.059584 -1769.135496 -1625.397030
46500    gdb_46501               N=C1CNC2(CC2)CO1       3.74999    1.239430    1.067130   3.0147   77.53 -0.2333  0.0216  0.2549  1159.4096  0.161660 -419.196956 -419.189007 -419.188063 -419.229543  31.125 -1808.037289 -1819.935487 -1830.604395 -1678.614813
46501    gdb_46502               N=C1COC2(CC2)CO1       3.78442    1.270290    1.095100   3.0266   74.02 -0.2532  0.0190  0.2722  1127.0364  0.148666 -439.074581 -439.066742 -439.065798 -439.107076  30.396 -1743.516814 -1754.595485 -1764.671397 -1620.774171
46502    gdb_46503               N=C1OCC2(CC2)CO1       3.61126    1.277170    1.132500   4.8293   73.87 -0.2427  0.0553  0.2979  1116.3547  0.148947 -439.082726 -439.074761 -439.073817 -439.115977  30.121 -1748.627875 -1759.627480 -1769.703392 -1626.359628
46503    gdb_46504               N=C1OCC2(CN2)CO1       3.90157    1.262120    1.092880   5.4601   70.90 -0.2462  0.0423  0.2884  1110.7410  0.137700 -455.122059 -455.114264 -455.113320 -455.155043  29.218 -1624.705515 -1634.922616 -1644.405532 -1508.647098
46504    gdb_46505               N=C1OCC2(CO2)CO1       4.38327    1.194280    1.039640   3.9700   66.51 -0.2573  0.0365  0.2939  1122.4390  0.125004 -475.005143 -474.997600 -474.996656 -475.037799  28.463 -1563.610611 -1573.097292 -1581.987212 -1454.083935
46505    gdb_46506               C1CC2(CCC1=O)CC2       3.48989    1.179710    1.015750   2.9749   82.48 -0.2335 -0.0101  0.2234  1227.1346  0.184182 -387.121540 -387.113354 -387.112410 -387.154247  32.596 -2057.921413 -2071.449252 -2083.304152 -1915.819490
46506    gdb_46507               C1CC2(CC2)CNC1=O       3.57086    1.194140    1.033680   3.8861   79.37 -0.2340  0.0349  0.2689  1200.2940  0.173500 -403.188463 -403.180341 -403.179396 -403.221203  31.916 -1951.312027 -1963.990846 -1975.252122 -1815.608185
46507    gdb_46508               C1CC2(CC2)COC1=O       3.59558    1.214420    1.053160   4.5671   75.63 -0.2567  0.0152  0.2719  1171.7487  0.160621 -423.060327 -423.052312 -423.051368 -423.093144  30.934 -1883.176472 -1895.033882 -1905.702790 -1754.258513
46508    gdb_46509               C1CC2(CC2)NCC1=O       3.56940    1.208460    1.039080   2.5326   79.26 -0.2141 -0.0149  0.1992  1190.7349  0.172727 -403.158926 -403.150823 -403.149879 -403.191597  32.082 -1932.777293 -1945.468035 -1956.729939 -1797.030154
46509    gdb_46510               C1CC2(CC2)OCC1=O       3.61922    1.232360    1.057790   2.8876   75.66 -0.2325 -0.0209  0.2116  1163.1617  0.159542 -423.036221 -423.028196 -423.027252 -423.068835  31.426 -1868.049740 -1879.900875 -1890.569783 -1739.004397
46510    gdb_46511               O=C1CCC2(CN2)CN1       3.64095    1.204910    1.038700   4.0400   75.92 -0.2371  0.0328  0.2698  1174.9634  0.162292 -419.229533 -419.221560 -419.220616 -419.262213  30.991 -1828.479650 -1840.362788 -1851.031696 -1699.115532
46511    gdb_46512               O=C1CCC2(CN2)CO1       3.51769    1.228740    1.083030   4.0400   71.50 -0.2581  0.0123  0.2703  1137.9816  0.149685 -439.099360 -439.091580 -439.090635 -439.132280  29.837 -1759.065859 -1770.181554 -1780.256838 -1636.589908
46512    gdb_46513               C1CC2(CCC1=O)CO2       3.57934    1.214450    1.038910   2.8383   75.28 -0.2382 -0.0145  0.2237  1169.6978  0.160168 -423.046860 -423.038884 -423.037940 -423.079542  30.980 -1874.725808 -1886.607691 -1897.276599 -1745.723135
46513    gdb_46514               O=C1CCC2(CO2)CN1       4.02116    1.138260    0.984030   2.9919   71.91 -0.2419  0.0280  0.2699  1191.6261  0.149163 -439.109708 -439.101751 -439.100807 -439.142918  30.470 -1765.559322 -1776.563948 -1786.639860 -1643.265348
46514    gdb_46515               O=C1CCC2(CO2)CO1       3.97552    1.168630    1.017190   3.0369   68.02 -0.2671  0.0086  0.2756  1153.4974  0.136691 -458.982395 -458.974729 -458.973785 -459.015141  29.215 -1697.940208 -1708.238885 -1717.721801 -1582.092634
46515    gdb_46516               C1CC12CNC(=O)CN2       3.62605    1.233620    1.069880   4.0023   76.06 -0.2229  0.0358  0.2587  1157.4714  0.161918 -419.224290 -419.216303 -419.215359 -419.256795  31.468 -1825.189620 -1837.063973 -1847.732881 -1695.715688
46516    gdb_46517               C1CC12COC(=O)CN2       3.63515    1.249510    1.086220   4.0924   72.08 -0.2307  0.0140  0.2447  1131.8935  0.149284 -439.098411 -439.090525 -439.089581 -439.131081  30.348 -1758.470353 -1769.519532 -1779.595444 -1635.837524
46517    gdb_46518               C1CC12CNC(=O)CO2       3.65633    1.261200    1.094300   3.6842   72.42 -0.2364  0.0296  0.2660  1126.5435  0.149104 -439.104618 -439.096732 -439.095788 -439.137087  30.648 -1762.365302 -1773.414480 -1783.490392 -1639.606343
46518    gdb_46519               C1CC12COC(=O)CO2       3.65364    1.285190    1.120250   3.8638   68.73 -0.2543  0.0090  0.2633  1096.8664  0.136331 -458.976276 -458.968530 -458.967586 -459.008776  29.552 -1694.100480 -1704.348957 -1713.831873 -1578.098539
46519    gdb_46520               C1CC12CNC(=O)NC2       3.69913    1.220450    1.060180   4.2168   75.86 -0.2342  0.0628  0.2970  1163.8293  0.162325 -419.246605 -419.238461 -419.237517 -419.279376  31.567 -1839.192483 -1850.968317 -1861.637225 -1709.885469
46520    gdb_46521               C1CC12CNC(=O)OC2       3.67997    1.247650    1.093110   5.3209   72.33 -0.2492  0.0610  0.3101  1130.4119  0.149875 -439.121016 -439.113107 -439.112163 -439.153752  30.218 -1772.655194 -1783.689940 -1793.765852 -1650.063781
46521    gdb_46522             C1C2(CNC(=O)N1)CN2       3.74854    1.235970    1.070300   4.5501   72.46 -0.2378  0.0583  0.2961  1136.2845  0.151029 -435.286882 -435.278848 -435.277904 -435.319765  30.661 -1715.862492 -1726.818172 -1736.894084 -1593.003133
46522    gdb_46523               O=C1NCC2(CN2)CO1       3.76944    1.255460    1.093660   6.0233   68.96 -0.2528  0.0534  0.3062  1108.5205  0.138419 -455.159840 -455.152016 -455.151072 -455.192705  29.386 -1648.413432 -1658.612336 -1668.095252 -1532.280342
46523    gdb_46524             C1C2(CNC(=O)N1)CO2       3.81161    1.239380    1.068220   4.8716   68.88 -0.2398  0.0610  0.3008  1120.2088  0.137897 -455.168843 -455.160745 -455.159801 -455.202172  30.155 -1654.062896 -1664.089862 -1673.572778 -1538.220969
46524    gdb_46525               O=C1NCC2(CO2)CO1       3.82354    1.265080    1.098510   5.8609   65.36 -0.2561  0.0544  0.3105  1088.0578  0.125619 -475.041932 -475.034223 -475.033279 -475.074737  28.616 -1586.696040 -1596.078554 -1604.968474 -1477.262863
46525    gdb_46526               C1CC12COC(=O)OC2       3.71435    1.263790    1.113490   5.9345   69.01 -0.2771  0.0450  0.3221  1104.5472  0.137044 -458.992263 -458.984514 -458.983570 -459.025075  29.038 -1704.132466 -1714.379061 -1723.861977 -1588.326308
46526    gdb_46527             C1C2(N1)COC(=O)OC2       3.79341    1.276380    1.118840   6.1468   65.65 -0.2749  0.0406  0.3155  1079.9052  0.125698 -475.031109 -475.023474 -475.022529 -475.064054  28.136 -1579.904510 -1589.333460 -1598.222752 -1470.559184
46527    gdb_46528             C1C2(COC(=O)O1)CO2       4.41154    1.190280    1.036460   4.7462   61.39 -0.2822  0.0221  0.3042  1104.1204  0.112861 -494.911052 -494.903604 -494.902660 -494.943878  27.472 -1516.838600 -1525.496342 -1533.793266 -1414.156165
46528    gdb_46529               N=C1CC2(CCC2)CO1       3.64330    1.162630    1.061670   3.2518   80.00 -0.2534  0.0309  0.2842  1204.1690  0.172961 -403.163598 -403.155640 -403.154696 -403.196324  31.110 -1935.709015 -1948.490746 -1959.752650 -1799.996389
46529    gdb_46530               N=C1CC2(CCO2)CO1       3.94575    1.167780    1.084320   4.1779   73.16 -0.2488  0.0275  0.2763  1157.9124  0.148661 -439.088782 -439.080900 -439.079956 -439.121861  29.692 -1752.428069 -1763.479758 -1773.555670 -1630.051891
46530    gdb_46531               N=C1CC2(COC2)CO1       4.00988    1.112310    1.038590   1.9610   72.66 -0.2588  0.0209  0.2797  1179.2751  0.149011 -439.080638 -439.072778 -439.071833 -439.113933  29.328 -1747.317636 -1758.383129 -1768.458414 -1625.077000
46531    gdb_46532               N=C1CCC2(CCC2)O1       3.78054    1.172650    1.070500   3.2265   80.43 -0.2505  0.0319  0.2825  1199.1783  0.172756 -403.172096 -403.164168 -403.163224 -403.204692  31.287 -1941.041587 -1953.842143 -1965.104047 -1805.247384
46532    gdb_46533               N=C1CCC2(COC2)O1       3.82545    1.170820    1.058990   1.8203   72.96 -0.2596  0.0219  0.2815  1162.6650  0.148822 -439.087352 -439.079537 -439.078592 -439.120335  29.518 -1751.530731 -1762.624463 -1772.699747 -1629.094313
46533    gdb_46534               N=C1NC2(COC2)CO1       4.18041    1.135460    1.048730   1.9227   69.87 -0.2370  0.0521  0.2891  1152.0331  0.137681 -455.138968 -455.131243 -455.130299 -455.171773  29.031 -1635.316064 -1645.577092 -1655.060008 -1519.145323
46534    gdb_46535               N=C1OCC2(CCC2)O1       4.09093    1.178810    1.090160   4.3161   73.38 -0.2508  0.0550  0.3057  1153.7146  0.149056 -439.101222 -439.093537 -439.092593 -439.133830  29.496 -1760.234281 -1771.409589 -1781.485501 -1637.562547
46535    gdb_46536               N=C1OCC2(COC2)O1       4.17643    1.172380    1.072030   3.2099   66.07 -0.2619  0.0404  0.3024  1119.9525  0.125039 -475.015553 -475.007977 -475.007033 -475.048550  27.756 -1570.142980 -1579.608953 -1588.498873 -1460.830284
46536    gdb_46537             C1CC2(C1)CC(=O)NC2       3.62990    1.144620    1.040230   3.8323   78.87 -0.2357  0.0363  0.2720  1212.7887  0.173160 -403.189662 -403.181595 -403.180650 -403.222485  31.503 -1952.064410 -1964.777742 -1976.039019 -1816.412652
46537    gdb_46538             C1CC2(C1)CC(=O)OC2       3.70788    1.149880    1.052130   4.5068   74.75 -0.2616  0.0147  0.2763  1189.2745  0.160793 -423.066013 -423.058207 -423.057263 -423.098664  30.167 -1886.744488 -1898.733047 -1909.401955 -1757.722362
46538    gdb_46539               O=C1CC2(CCO2)CN1       3.92916    1.150310    1.061860   4.6436   72.02 -0.2377  0.0346  0.2723  1165.5884  0.148928 -439.115485 -439.107484 -439.106539 -439.148717  30.091 -1769.184442 -1780.161457 -1790.236741 -1646.904273
46539    gdb_46540               O=C1CC2(CCO2)CO1       4.00996    1.157810    1.075470   5.4270   67.91 -0.2569  0.0115  0.2684  1141.4943  0.136513 -458.991130 -458.983411 -458.982467 -459.024108  28.741 -1703.421499 -1713.686918 -1723.169834 -1587.719507
46540    gdb_46541               C1C(=O)NCC12COC2       4.01548    1.094930    1.017610   2.7327   71.57 -0.2447  0.0265  0.2711  1186.7785  0.149333 -439.107164 -439.099232 -439.098288 -439.140485  29.657 -1763.962940 -1774.983253 -1785.059165 -1641.738619
46541    gdb_46542               C1C(=O)OCC12COC2       4.07550    1.102470    1.029240   2.8689   67.52 -0.2637  0.0046  0.2683  1163.3630  0.136832 -458.982666 -458.974956 -458.974012 -459.015916  28.384 -1698.110263 -1708.381330 -1717.864246 -1582.578953
46542    gdb_46543             C1CC2(C1)CCC(=O)C2       3.38500    1.152580    1.044230   2.8894   81.92 -0.2340 -0.0128  0.2212  1231.3365  0.183418 -387.119654 -387.111423 -387.110479 -387.152718  32.392 -2056.737931 -2070.237532 -2082.092432 -1914.860029
46543    gdb_46544             C1CC2(C1)CCC(=O)N2       3.82578    1.122570    1.030600   3.8540   79.52 -0.2358  0.0356  0.2714  1223.1791  0.173124 -403.195105 -403.187090 -403.186146 -403.227795  31.608 -1955.479941 -1968.225904 -1979.487808 -1819.744725
46544    gdb_46545             C1CC2(C1)CCC(=O)O2       3.80123    1.170290    1.069310   4.2912   75.27 -0.2609  0.0162  0.2771  1179.5972  0.160591 -423.074495 -423.066711 -423.065767 -423.107016  30.339 -1892.067019 -1904.069384 -1914.738292 -1762.963318
46545    gdb_46546               O=C1CCC2(CCO2)C1       3.66644    1.162640    1.075950   3.7591   74.96 -0.2349 -0.0145  0.2204  1177.5211  0.159288 -423.046831 -423.038693 -423.037749 -423.080267  30.926 -1874.707610 -1886.487837 -1897.156745 -1746.178079
46546    gdb_46547               C1CC2(CC1=O)COC2       3.73268    1.098820    1.016940   1.7902   74.50 -0.2425 -0.0223  0.2202  1208.1481  0.159539 -423.037433 -423.029311 -423.028367 -423.071066  30.591 -1868.810281 -1880.600547 -1891.269455 -1740.404369
46547    gdb_46548               C1CC2(COC2)NC1=O       3.89170    1.117000    1.016630   2.1047   72.12 -0.2466  0.0259  0.2724  1188.1496  0.149179 -439.111693 -439.103783 -439.102838 -439.144802  29.838 -1766.804928 -1777.839046 -1787.914331 -1644.447575
46548    gdb_46549               C1CC2(COC2)OC1=O       3.84972    1.168830    1.057700   3.3727   67.95 -0.2631  0.0052  0.2682  1143.1224  0.136595 -458.989408 -458.981733 -458.980788 -459.022325  28.584 -1702.340928 -1712.633958 -1722.116247 -1586.600658
46549    gdb_46550               C1C(=O)CNC12COC2       3.78178    1.127850    1.034060   1.8597   71.46 -0.2393 -0.0256  0.2136  1176.4415  0.148074 -439.077912 -439.069941 -439.068997 -439.111107  30.047 -1745.607046 -1756.602886 -1766.678798 -1623.303660
46550    gdb_46551             C1CC2(C1)CC(=O)CO2       3.63392    1.172260    1.067180   2.0780   75.31 -0.2417 -0.0239  0.2178  1181.0915  0.159235 -423.042466 -423.034465 -423.033521 -423.075371  30.942 -1871.968534 -1883.834729 -1894.503637 -1743.105795
46551    gdb_46552               C1C(=O)COC12COC2       3.92428    1.132540    1.043120   0.5965   67.98 -0.2505 -0.0340  0.2165  1155.2077  0.135331 -458.957715 -458.949840 -458.948896 -458.990955  29.170 -1682.453285 -1692.620814 -1702.103730 -1566.915701
46552    gdb_46553             C1CC2(C1)COC(=O)N2       4.12504    1.138060    1.060010   5.1055   71.86 -0.2564  0.0524  0.3088  1167.8616  0.149708 -439.130471 -439.122788 -439.121844 -439.162938  29.639 -1778.588292 -1789.764855 -1799.840767 -1655.828079
46553    gdb_46554             C1C2(CO1)COC(=O)N2       4.23565    1.126620    1.039170   3.1359   64.65 -0.2686  0.0438  0.3123  1136.2443  0.125646 -475.046278 -475.038682 -475.037737 -475.079174  27.943 -1589.423194 -1598.876617 -1607.765909 -1480.047120
46554    gdb_46555             C1CC2(C1)CNC(=O)N2       4.03566    1.137650    1.056420   4.0406   75.64 -0.2417  0.0603  0.3020  1184.9353  0.162296 -419.252543 -419.244740 -419.243796 -419.284849  30.836 -1842.918632 -1854.908446 -1865.577354 -1713.319826
46555    gdb_46556             C1CC2(C1)CNC(=O)O2       4.04437    1.173380    1.080150   4.8128   71.82 -0.2595  0.0531  0.3126  1152.6475  0.149727 -439.133376 -439.125708 -439.124764 -439.165813  29.610 -1780.411205 -1791.597181 -1801.673093 -1657.632167
46556    gdb_46557             C1C2(COC2)NC(=O)N1       4.13256    1.130130    1.040880   2.5184   68.35 -0.2540  0.0521  0.3061  1150.1228  0.138311 -455.169111 -455.161424 -455.160480 -455.201741  29.093 -1654.231068 -1664.515941 -1673.998857 -1537.950513
46557    gdb_46558             C1C2(COC2)OC(=O)N1       4.11527    1.169530    1.065820   3.9854   64.61 -0.2656  0.0442  0.3098  1117.1069  0.125688 -475.048282 -475.040716 -475.039772 -475.081108  27.896 -1590.680722 -1600.152970 -1609.042890 -1481.260722
46558    gdb_46559             C1CC2(C1)COC(=O)O2       4.13575    1.172590    1.083700   5.2948   68.15 -0.2876  0.0426  0.3302  1136.2186  0.137172 -459.009477 -459.001961 -459.001017 -459.042089  28.323 -1714.934406 -1725.327210 -1734.810126 -1599.002746
46559    gdb_46560             C1C2(CO1)COC(=O)O2       4.20860    1.166510    1.064520   3.6602   61.02 -0.2749  0.0310  0.3059  1103.2462  0.113089 -494.923526 -494.916090 -494.915146 -494.956751  26.588 -1524.666147 -1533.331419 -1541.628343 -1422.234088
46560    gdb_46561             N=C1OCC23CC(C2)C13       3.14767    1.699220    1.359990   3.1713   77.61 -0.2573  0.0238  0.2811   970.4529  0.150605 -401.890174 -401.883517 -401.882572 -401.921030  27.626 -1764.475614 -1776.296629 -1786.371913 -1640.960508
46561    gdb_46562             N=C1OCC23CC(N2)C13       3.22550    1.720470    1.375330   4.2548   74.40 -0.2483  0.0265  0.2747   948.0899  0.138903 -417.925280 -417.918706 -417.917762 -417.956072  27.016 -1637.900774 -1648.884692 -1658.367608 -1520.722881
46562    gdb_46563             N=C1OCC23CC(O2)C13       3.29234    1.738540    1.388890   3.6253   70.37 -0.2531  0.0194  0.2725   926.7543  0.125627 -437.805954 -437.799372 -437.798428 -437.836783  26.727 -1575.293574 -1585.383918 -1594.273838 -1464.876462
46563    gdb_46564             N=C1OCC23CN(C2)C13       3.17401    1.732770    1.367980   4.0319   74.21 -0.2380  0.0073  0.2453   947.4161  0.138693 -417.906531 -417.899936 -417.898992 -417.937364  27.023 -1626.135608 -1637.106348 -1646.589264 -1508.983442
46564    gdb_46565             O=C1CCC23CC(C2)C13       2.92137    1.684890    1.316180   2.8566   79.48 -0.2309 -0.0182  0.2128  1006.2228  0.161095 -385.850301 -385.843287 -385.842343 -385.881653  28.933 -1888.059119 -1900.545293 -1911.214201 -1758.477883
46565    gdb_46566             O=C1CCC23CC(O2)C13       3.06008    1.736030    1.355470   3.3971   72.27 -0.2347 -0.0201  0.2146   956.0623  0.136411 -421.769821 -421.762904 -421.761960 -421.801134  27.953 -1701.223962 -1711.993272 -1721.476188 -1584.733191
46566    gdb_46567             O=C1CCC23CN(C2)C13       2.93822    1.722670    1.324710   3.9273   75.84 -0.2296 -0.0315  0.1981   982.7042  0.149236 -401.867751 -401.860790 -401.859846 -401.899117  28.306 -1750.404980 -1762.035232 -1772.111144 -1627.209903
46567    gdb_46568             O=C1CNC23CN(C2)C13       3.02647    1.733940    1.344580   3.3412   72.24 -0.2234 -0.0377  0.1857   955.1296  0.137862 -417.903057 -417.896242 -417.895298 -417.934232  27.701 -1623.955641 -1634.788329 -1644.271245 -1507.018084
46568    gdb_46569             O=C1COC23CC(C2)C13       3.07309    1.708790    1.352850   1.9106   72.18 -0.2412 -0.0312  0.2100   956.7740  0.136978 -421.764375 -421.757645 -421.756701 -421.795430  27.476 -1697.806548 -1708.693202 -1718.176118 -1581.153880
46569    gdb_46570             O=C1COC23CN(C2)C13       3.09364    1.739410    1.358320   2.1683   68.82 -0.2449 -0.0456  0.1993   935.1181  0.125062 -437.782902 -437.776211 -437.775267 -437.813978  26.865 -1560.828236 -1570.850182 -1579.740102 -1450.566120
46570    gdb_46571             O=C1NCC23CC(C2)C13       3.10232    1.682810    1.339330   3.7994   76.30 -0.2329  0.0280  0.2609   976.2402  0.150865 -401.916691 -401.909935 -401.908991 -401.947618  27.972 -1781.115271 -1792.874162 -1802.950074 -1657.644717
46571    gdb_46572             O=C1NCC23CC(O2)C13       3.23746    1.729610    1.372300   4.0785   69.03 -0.2376  0.0235  0.2611   929.9050  0.126029 -437.833404 -437.826761 -437.825817 -437.864245  27.016 -1592.518696 -1602.570762 -1611.460682 -1482.109115
46572    gdb_46573             O=C1NCC23CN(C2)C13       3.12614    1.718560    1.348190   4.9344   72.72 -0.2298  0.0124  0.2422   952.7154  0.139031 -417.933615 -417.926940 -417.925996 -417.964495  27.315 -1643.131061 -1654.051601 -1663.534517 -1526.008389
46573    gdb_46574             O=C1OCC23CC(C2)C13       3.17487    1.693090    1.359780   4.4449   72.21 -0.2545  0.0065  0.2610   952.6463  0.138404 -421.790643 -421.784137 -421.783193 -421.821407  26.697 -1714.289955 -1725.317170 -1734.800086 -1597.454681
46574    gdb_46575             O=C1OCC23CC(N2)C13       3.25133    1.721030    1.378060   5.6332   69.03 -0.2509  0.0101  0.2610   928.6141  0.126747 -437.826373 -437.819956 -437.819012 -437.857070  26.064 -1588.106680 -1598.300564 -1607.190484 -1477.606737
46575    gdb_46576             O=C1OCC23CC(O2)C13       3.32042    1.737400    1.391030   5.0015   65.09 -0.2577  0.0023  0.2599   907.7920  0.113452 -457.706456 -457.700033 -457.699089 -457.737186  25.782 -1525.128622 -1534.430187 -1542.727111 -1421.386951
46576    gdb_46577             O=C1OCC23CN(C2)C13       3.20002    1.728640    1.368740   4.8093   68.74 -0.2429 -0.0094  0.2335   929.3040  0.126493 -437.806287 -437.799843 -437.798899 -437.837025  26.092 -1575.502534 -1585.679475 -1594.569395 -1465.028320
46577    gdb_46578               N=C1OCC23CC12CC3       2.78658    1.785510    1.424780   3.1403   76.62 -0.2403  0.0215  0.2618   963.9017  0.150222 -401.926740 -401.919628 -401.918684 -401.958068  28.711 -1787.421108 -1798.956606 -1809.032518 -1664.202186
46578    gdb_46579               N=C1OCC23CC12CO3       2.92830    1.772400    1.459430   1.7294   69.02 -0.2474  0.0090  0.2564   918.2019  0.126031 -437.834956 -437.828096 -437.827152 -437.866141  27.185 -1593.492590 -1603.408487 -1612.298407 -1483.298872
46579    gdb_46580               N=C1OCC23CC12NC3       2.82392    1.815030    1.447950   3.7159   73.10 -0.2376  0.0205  0.2582   937.3755  0.138786 -417.959083 -417.952122 -417.951178 -417.990269  27.996 -1659.112461 -1669.853532 -1679.336448 -1542.181806
46580    gdb_46581               N=C1OCC23CC12OC3       2.79267    1.865400    1.474860   4.0011   69.34 -0.2487  0.0088  0.2574   912.5779  0.125922 -437.832061 -437.825197 -437.824253 -437.863238  27.203 -1591.675951 -1601.589338 -1610.479258 -1481.477213
46581    gdb_46582               N=C1OCC23CCC12N3       2.87255    1.795130    1.409560   2.9633   73.58 -0.2380  0.0083  0.2463   947.5363  0.138736 -417.964622 -417.957658 -417.956713 -417.995805  27.982 -1662.588233 -1673.327422 -1682.809711 -1545.655696
46582    gdb_46583               N=C1OCC23CCC12O3       2.94147    1.798960    1.394030   3.5521   69.86 -0.2573  0.0027  0.2600   937.7920  0.125675 -437.845064 -437.838145 -437.837200 -437.876256  27.407 -1599.835451 -1609.714325 -1618.603617 -1489.646125
46583    gdb_46584               O=C1CCC23CC12CC3       2.59980    1.801300    1.390530   3.1541   79.12 -0.2278 -0.0086  0.2193   992.2633  0.161235 -385.887163 -385.879837 -385.878893 -385.918699  29.797 -1911.190356 -1923.480747 -1934.149655 -1781.724582
46584    gdb_46585               O=C1CCC23CC12CO3       2.72244    1.798210    1.428440   2.2706   71.43 -0.2363 -0.0196  0.2167   943.4777  0.137110 -421.797065 -421.790023 -421.789079 -421.828388  28.259 -1718.319817 -1729.010688 -1738.493604 -1601.835322
46585    gdb_46586               O=C1CCC23CC12OC3       2.61823    1.873640    1.432600   4.2343   71.62 -0.2397 -0.0231  0.2166   942.4881  0.136977 -421.792588 -421.785519 -421.784575 -421.823937  28.291 -1715.510460 -1726.184388 -1735.667304 -1599.042279
46586    gdb_46587               O=C1CCC23CCC12N3       2.67498    1.805380    1.372130   2.9345   76.31 -0.2359 -0.0183  0.2176   977.9655  0.149843 -401.926776 -401.919587 -401.918642 -401.958213  29.030 -1787.443699 -1798.930879 -1809.006163 -1664.293175
46587    gdb_46588               O=C1CCC23CCC12O3       2.75441    1.805720    1.358740   3.0809   72.35 -0.2423 -0.0245  0.2178   966.8448  0.136778 -421.809968 -421.802803 -421.801859 -421.841453  28.472 -1726.416566 -1737.030253 -1746.513169 -1610.033727
46588    gdb_46589               O=C1CNC23CC12NC3       2.67430    1.848630    1.437310   3.1531   71.69 -0.2066 -0.0176  0.1890   938.9289  0.138166 -417.949614 -417.942482 -417.941538 -417.981003  28.666 -1653.170578 -1663.804345 -1673.287261 -1536.367308
46589    gdb_46590               O=C1CNC23CC12OC3       2.64650    1.900760    1.461840   3.2906   67.85 -0.2163 -0.0294  0.1868   914.7767  0.125253 -437.821189 -437.814131 -437.813187 -437.852614  27.906 -1584.853673 -1594.645324 -1603.535244 -1474.810557
46590    gdb_46591               O=C1COC23CC12CC3       2.67093    1.841100    1.439030   2.2959   72.00 -0.2277 -0.0230  0.2046   942.8397  0.136686 -421.796702 -421.789530 -421.788585 -421.828220  28.498 -1718.092032 -1728.701326 -1738.183615 -1601.729900
46591    gdb_46592               O=C1COC23CC12NC3       2.70290    1.865650    1.457240   3.0777   68.39 -0.2264 -0.0277  0.1988   918.6118  0.125162 -437.827382 -437.820329 -437.819385 -437.858814  27.835 -1588.739836 -1598.534624 -1607.424544 -1478.701113
46592    gdb_46593               O=C1COC23CC12OC3       2.67725    1.918020    1.482120   2.8202   64.61 -0.2433 -0.0399  0.2034   894.3407  0.112303 -457.698885 -457.691930 -457.690986 -457.730317  27.023 -1520.377751 -1529.345482 -1537.642406 -1417.076592
46593    gdb_46594               O=C1NCC23CC12CC3       2.74937    1.771920    1.407060   3.7491   75.15 -0.2289  0.0268  0.2557   968.3325  0.150517 -401.952186 -401.944955 -401.944011 -401.983637  29.028 -1803.388702 -1814.849527 -1824.925439 -1680.246964
46594    gdb_46595               O=C1NCC23CC12CO3       2.89341    1.756920    1.441330   2.6126   67.69 -0.2366  0.0152  0.2518   922.1659  0.126351 -437.861406 -437.854439 -437.853495 -437.892686  27.494 -1610.090203 -1619.938956 -1628.828876 -1499.956098
46595    gdb_46596               O=C1NCC23CC12OC3       2.75304    1.849300    1.457720   4.9686   67.86 -0.2417  0.0140  0.2557   917.2140  0.126244 -437.858275 -437.851299 -437.850355 -437.889546  27.517 -1608.125472 -1617.968578 -1626.858498 -1497.985720
46596    gdb_46597               O=C1NCC23CCC12N3       2.83161    1.780010    1.390860   3.7873   71.94 -0.2362  0.0128  0.2490   952.5882  0.138878 -417.989715 -417.982562 -417.981618 -418.021145  28.426 -1678.334316 -1688.954906 -1698.437822 -1561.556774
46597    gdb_46598               O=C1NCC23CCC12O3       2.91122    1.776220    1.372830   4.1068   68.33 -0.2445  0.0088  0.2532   943.9681  0.125910 -437.870557 -437.863508 -437.862563 -437.901843  27.822 -1615.832537 -1625.629835 -1634.519128 -1505.702198
46598    gdb_46599               O=C1OCC23CC12CC3       2.80218    1.783280    1.426580   4.4527   71.16 -0.2472  0.0058  0.2530   945.8501  0.138097 -421.827498 -421.820529 -421.819585 -421.858755  27.744 -1737.416799 -1748.153478 -1757.636394 -1620.890888
46599    gdb_46600               O=C1OCC23CC12CO3       2.94550    1.769030    1.461090   2.9781   63.73 -0.2534 -0.0069  0.2465   900.3587  0.113856 -457.734878 -457.728155 -457.727210 -457.765999  26.239 -1542.963682 -1552.076996 -1560.373292 -1439.467368
46600    gdb_46601               O=C1OCC23CC12NC3       2.83518    1.815690    1.452000   5.1041   67.62 -0.2412  0.0039  0.2451   918.7751  0.126667 -437.859734 -437.852915 -437.851971 -437.890845  27.036 -1609.041008 -1618.982633 -1627.872553 -1498.800854
46601    gdb_46602               O=C1OCC23CC12OC3       2.80835    1.863250    1.477660   4.9425   63.88 -0.2604 -0.0087  0.2517   894.7083  0.113783 -457.731986 -457.725262 -457.724317 -457.763087  26.255 -1541.148926 -1550.261612 -1558.557908 -1437.640062
46602    gdb_46603               O=C1OCC23CCC12N3       2.88984    1.792710    1.410380   3.7540   68.17 -0.2504 -0.0086  0.2418   929.7766  0.126538 -437.864571 -437.857734 -437.856790 -437.895716  27.044 -1612.076269 -1622.006599 -1630.896519 -1501.857450
46603    gdb_46604               O=C1OCC23CCC12O3       2.96728    1.791140    1.393330   4.5815   64.45 -0.2657 -0.0141  0.2516   920.7302  0.113493 -457.744158 -457.737376 -457.736432 -457.775291  26.464 -1548.786966 -1557.863256 -1566.160180 -1445.298182
46604    gdb_46605                N=C1OCC2=C1CCC2       3.07024    1.506500    1.039090   3.5782   81.17 -0.2338 -0.0181  0.2157  1133.4435  0.150759 -401.989484 -401.982027 -401.981083 -402.021592  28.734 -1826.793533 -1838.112540 -1848.188453 -1704.064068
46605    gdb_46606                N=C1OCC2=C1CCN2       3.17107    1.528500    1.055430   4.6848   79.05 -0.2013 -0.0016  0.1997  1098.5593  0.139560 -418.032297 -418.024979 -418.024035 -418.064108  28.316 -1705.054905 -1715.571955 -1725.054871 -1588.516443
46606    gdb_46607                N=C1OCC2=C1COC2       3.20832    1.509090    1.046540   3.0836   74.06 -0.2423 -0.0300  0.2123  1084.7068  0.126528 -437.900233 -437.892954 -437.892010 -437.932292  27.156 -1634.454495 -1644.107465 -1652.997385 -1524.809219
46607    gdb_46608            C1CC2=C(C1)C(=O)CC2       2.84533    1.505650    1.018340   3.8160   83.46 -0.2293 -0.0331  0.1962  1167.9953  0.161661 -385.952083 -385.944283 -385.943339 -385.984755  29.811 -1951.928240 -1963.921192 -1974.590100 -1823.175316
46608    gdb_46609              C1CC(=O)C2=C1NCC2       2.93012    1.532220    1.034960   5.4078   82.01 -0.2037 -0.0093  0.1944  1131.4645  0.150765 -402.002314 -401.994661 -401.993717 -402.034635  29.356 -1834.844474 -1846.040489 -1856.116401 -1712.248668
46609    gdb_46610              C1CC(=O)C2=C1COC2       2.96482    1.506680    1.024360   3.4421   76.25 -0.2420 -0.0446  0.1975  1120.0690  0.137477 -421.864108 -421.856490 -421.855545 -421.896740  28.214 -1760.389903 -1770.719329 -1780.201617 -1644.726817
46610    gdb_46611       O=C1[CH-]NC2=C1C[NH2+]C2       3.03105    1.546040    1.060400  12.5526   85.82 -0.1017 -0.0056  0.0960  1091.1710  0.138452 -417.939084 -417.931250 -417.930306 -417.971624  29.938 -1646.562908 -1656.756164 -1666.239080 -1530.481901
46611    gdb_46612            C1CC2=C(C1)C(=O)NC2       3.01489    1.504070    1.031690   4.2522   78.84 -0.2370 -0.0151  0.2219  1135.6058  0.150616 -402.014397 -402.006589 -402.005644 -402.047101  29.410 -1842.426665 -1853.525417 -1863.600701 -1720.071195
46612    gdb_46613              C1CNC2=C1C(=O)NC2       3.11352    1.526540    1.049430   5.1795   76.65 -0.2029 -0.0012  0.2018  1099.4960  0.139648 -418.057610 -418.050102 -418.049158 -418.089563  28.844 -1720.939040 -1731.336864 -1740.819780 -1604.489685
46613    gdb_46614            C1C2=C(COC2)C(=O)N1       3.15079    1.505020    1.038370   4.1472   71.78 -0.2442 -0.0269  0.2173  1087.3976  0.126375 -437.925827 -437.918181 -437.917237 -437.958560  27.827 -1650.514960 -1659.937635 -1668.827555 -1541.292626
46614    gdb_46615            C1CC2=C(C1)C(=O)OC2       3.09668    1.500330    1.039180   5.1503   74.94 -0.2599 -0.0322  0.2277  1114.4726  0.138611 -421.891008 -421.883706 -421.882762 -421.923045  27.766 -1777.269895 -1787.797614 -1797.280530 -1661.233441
46615    gdb_46616              C1CNC2=C1C(=O)OC2       3.19290    1.526140    1.056460   6.3736   72.90 -0.2166 -0.0137  0.2029  1078.4859  0.127422 -437.936023 -437.928842 -437.927898 -437.967768  27.394 -1656.913042 -1666.627508 -1675.517428 -1547.070729
46616    gdb_46617            C1C2=C(CO1)C(=O)OC2       3.24009    1.501380    1.046170   4.0270   68.01 -0.2574 -0.0447  0.2127  1066.1458  0.114371 -457.801139 -457.794017 -457.793073 -457.833126  26.181 -1584.543056 -1593.405993 -1601.702917 -1481.590165
46617    gdb_46618                N=C1COC2=NCCN12       3.08716    1.713710    1.125290   1.7065   73.66 -0.2264  0.0068  0.2331  1030.5855  0.127942 -434.098245 -434.090936 -434.089992 -434.130793  26.850 -1597.833697 -1607.467215 -1616.357135 -1488.135083
46618    gdb_46619                N=C1OCC2=CCCC12       2.95292    1.610270    1.108550   3.0034   79.26 -0.2459  0.0029  0.2488  1081.9024  0.150596 -401.977381 -401.970100 -401.969156 -402.009275  28.567 -1819.198792 -1830.628241 -1840.704153 -1696.335040
46619    gdb_46620                N=C1OCC2=CCOC12       2.95139    1.713550    1.166670   4.2458   72.57 -0.2455 -0.0109  0.2345  1015.3957  0.126194 -437.885913 -437.878801 -437.877857 -437.917790  27.096 -1625.468566 -1635.226331 -1644.116251 -1515.709084
46620    gdb_46621                N=C1OCC2=NCCN12       3.17540    1.679090    1.123960   0.8573   73.04 -0.2293  0.0044  0.2336  1029.5516  0.127798 -434.101941 -434.094674 -434.093730 -434.134260  26.907 -1600.152970 -1609.812844 -1618.702764 -1490.310657
46621    gdb_46622                O=C1CCC2=CCCC12       2.72160    1.616210    1.090580   2.6297   81.58 -0.2244 -0.0177  0.2067  1114.1417  0.161201 -385.937091 -385.929440 -385.928496 -385.969703  29.783 -1942.520625 -1954.607076 -1965.275984 -1813.730051
46622    gdb_46623              C1CN2C(=C1)CCC2=O       2.88013    1.655120    1.079040   3.3130   80.67 -0.2012  0.0170  0.2182  1096.2902  0.150488 -402.015101 -402.007292 -402.006348 -402.048671  28.882 -1842.868431 -1853.966555 -1864.042467 -1721.056384
46623    gdb_46624                O=C1CCC2=CCOC12       2.71796    1.724420    1.153890   4.0129   74.78 -0.2209 -0.0268  0.1941  1044.7262  0.136894 -421.847891 -421.840421 -421.839477 -421.880425  28.299 -1750.213590 -1760.635887 -1770.118803 -1634.489008
46624    gdb_46625              C1CC(=O)N2C1=NCC2       2.94639    1.673630    1.096260   1.2040   75.48 -0.2365  0.0002  0.2367  1065.3837  0.139284 -418.078500 -418.070957 -418.070013 -418.111397  27.710 -1734.047703 -1744.423564 -1753.906480 -1618.190716
46625    gdb_46626                O=C1CNC2=NCCC12       2.95647    1.624840    1.108870   1.2065   74.03 -0.2272 -0.0325  0.1947  1059.8112  0.138846 -418.046388 -418.039119 -418.038175 -418.078301  28.194 -1713.897134 -1724.444933 -1733.927849 -1597.422678
46626    gdb_46627              C1CN2C(=O)CNC2=N1       3.07737    1.692270    1.116840   1.3918   72.44 -0.2266  0.0050  0.2315  1031.9622  0.128122 -434.127682 -434.120334 -434.119389 -434.159841  27.328 -1616.305679 -1625.914725 -1634.804017 -1506.362965
46627    gdb_46628                O=C1COC2=NCCC12       2.99383    1.637830    1.117730   1.6763   69.79 -0.2507 -0.0434  0.2073  1039.2643  0.126200 -437.917300 -437.910212 -437.909268 -437.949128  27.073 -1645.164191 -1654.937016 -1663.826936 -1535.373961
46628    gdb_46629              C1CN2C(=O)COC2=N1       3.11525    1.705780    1.125550   0.9069   68.35 -0.2443 -0.0067  0.2376  1011.7647  0.115847 -454.000284 -453.993224 -453.992279 -454.032312  25.851 -1548.633226 -1557.534441 -1565.830738 -1445.345872
46629    gdb_46630                O=C1NCC2=CCCC12       2.90731    1.604280    1.095320   3.5914   78.23 -0.2281  0.0104  0.2384  1086.8679  0.150865 -402.004384 -401.996980 -401.996036 -402.036372  28.945 -1836.143417 -1847.495683 -1857.571595 -1713.338651
46630    gdb_46631              C1CN2C(=C1)CNC2=O       3.03937    1.671140    1.107330   3.5217   76.15 -0.2002  0.0201  0.2203  1056.0688  0.139591 -418.068375 -418.060951 -418.060007 -418.100471  28.263 -1727.694174 -1738.144709 -1747.627625 -1611.334553
46631    gdb_46632                O=C1NCC2=CCOC12       2.90845    1.706720    1.150370   5.0549   71.53 -0.2264 -0.0033  0.2231  1021.3349  0.126557 -437.913815 -437.906607 -437.905662 -437.945713  27.439 -1642.977322 -1652.674846 -1661.564138 -1533.231018
46632    gdb_46633              C1CN2C(=N1)CNC2=O       3.11702    1.681000    1.118500   1.6244   71.32 -0.2317  0.0058  0.2374  1029.8634  0.128185 -434.132200 -434.124846 -434.123901 -434.164424  27.237 -1619.140765 -1628.746045 -1637.635338 -1509.238839
46633    gdb_46634                O=C1OCC2=CCCC12       2.97324    1.609930    1.111110   4.2916   74.06 -0.2460 -0.0043  0.2417  1062.0502  0.138478 -421.879041 -421.871925 -421.870981 -421.910813  27.594 -1769.760495 -1780.404930 -1789.887846 -1653.557751
46634    gdb_46635              C1CN2C(=C1)COC2=O       3.12535    1.660430    1.110080   4.5543   72.24 -0.2127  0.0093  0.2220  1038.9193  0.127126 -437.944853 -437.937580 -437.936635 -437.977196  26.925 -1662.453946 -1672.110682 -1680.999975 -1552.986884
46635    gdb_46636                O=C1OCC2=CCNC12       3.00826    1.653050    1.135750   4.8844   70.86 -0.2230 -0.0090  0.2140  1029.5431  0.126888 -437.912002 -437.904959 -437.904015 -437.943668  27.068 -1641.839648 -1651.640711 -1660.530631 -1531.947762
46636    gdb_46637                O=C1OCC2=CCOC12       2.97105    1.714390    1.171300   5.2038   67.35 -0.2443 -0.0185  0.2258   995.3331  0.114120 -457.787314 -457.780379 -457.779435 -457.819016  26.123 -1575.867744 -1584.848026 -1593.144950 -1472.736013
46637    gdb_46638              C1CN2C(=N1)COC2=O       3.20586    1.668980    1.120690   2.6057   67.58 -0.2467 -0.0060  0.2407  1013.4567  0.115700 -454.007372 -454.000151 -453.999207 -454.040718  25.810 -1553.081010 -1561.881196 -1570.178120 -1450.620713
46638    gdb_46639              N=C1OCC2C(C#C)C12       2.44492    1.603030    1.426530   3.1486   75.92 -0.2517  0.0148  0.2665   990.2140  0.125006 -400.720105 -400.712442 -400.711498 -400.752358  29.510 -1658.098406 -1667.511041 -1676.400961 -1548.830891
46639    gdb_46640              N=C1OCC2C(C#C)N12       2.40364    1.748010    1.504260   3.9556   72.21 -0.2520  0.0030  0.2550   940.2954  0.112957 -416.756645 -416.749101 -416.748157 -416.788834  28.617 -1532.423414 -1541.021542 -1549.318466 -1429.493112
46640    gdb_46641              N=C1OCC2C(C#N)C12       2.47958    1.608920    1.437540   5.1074   70.73 -0.2698 -0.0029  0.2669   965.2783  0.114695 -416.825644 -416.818338 -416.817394 -416.857734  27.423 -1575.720907 -1584.468383 -1592.765307 -1472.728482
46641    gdb_46642              N=C1OCC2C(C#N)N12       2.43691    1.752460    1.517010   4.7053   67.13 -0.2754 -0.0177  0.2577   916.5361  0.102510 -432.859348 -432.852128 -432.851184 -432.891430  26.618 -1448.266299 -1456.178560 -1463.882488 -1351.646228
46642    gdb_46643              O=C1CCC2C(C#C)C12       2.37154    1.514860    1.374930   3.0669   77.92 -0.2387 -0.0167  0.2220  1032.2847  0.136021 -384.678622 -384.670735 -384.669791 -384.711096  30.648 -1780.671622 -1790.832875 -1800.315791 -1665.165413
46643    gdb_46644              O=C1CCC2C(C#C)N12       2.25861    1.741700    1.471220   3.8432   73.86 -0.2497 -0.0163  0.2335   970.3745  0.123981 -400.721837 -400.713929 -400.712985 -400.754920  29.752 -1659.185252 -1668.444147 -1677.334067 -1550.438570
46644    gdb_46645              O=C1CCC2C(C#N)C12       2.39928    1.529150    1.395450   4.6531   72.50 -0.2545 -0.0324  0.2221  1002.7909  0.125711 -400.784945 -400.777407 -400.776463 -400.817267  28.561 -1698.786090 -1708.277163 -1717.167083 -1589.561873
46645    gdb_46646              O=C1CCC2C(C#N)N12       2.28232    1.739970    1.495870   4.7468   68.67 -0.2706 -0.0346  0.2359   944.6088  0.113496 -416.825262 -416.817678 -416.816734 -416.858175  27.794 -1575.481199 -1584.054227 -1592.351151 -1473.005214
46646    gdb_46647              O=C1CCN2C(C#C)C12       2.43360    1.558110    1.412830   2.2104   74.54 -0.2424 -0.0308  0.2116   995.9984  0.123992 -400.710649 -400.702892 -400.701948 -400.742997  29.847 -1652.164681 -1661.518330 -1670.408250 -1542.956780
46647    gdb_46648              O=C1CCN2C(C#N)C12       2.45872    1.574900    1.435210   2.9361   69.19 -0.2616 -0.0474  0.2141   966.9650  0.113611 -416.814787 -416.807374 -416.806430 -416.846953  27.827 -1568.908042 -1577.588374 -1585.885298 -1465.963308
46648    gdb_46649              O=C1CNC2C(C#C)C12       2.37223    1.567390    1.388660   2.8194   74.49 -0.2188 -0.0214  0.1974  1004.7218  0.124462 -400.710798 -400.702983 -400.702039 -400.743216  30.178 -1652.258180 -1661.575434 -1670.465354 -1543.094204
46649    gdb_46650              O=C1CNC2C(C#N)C12       2.40239    1.579770    1.408880   5.3328   69.14 -0.2354 -0.0376  0.1977   976.1011  0.114099 -416.816959 -416.809488 -416.808543 -416.849224  28.133 -1570.270991 -1578.914928 -1587.211224 -1467.388381
46650    gdb_46651              O=C1COC2C(C#C)C12       2.40725    1.588760    1.405790   2.0267   71.15 -0.2434 -0.0314  0.2119   981.5416  0.111485 -420.589525 -420.581827 -420.580883 -420.621915  29.235 -1588.429219 -1596.931339 -1605.228263 -1485.985238
46651    gdb_46652              O=C1COC2C(C#N)C12       2.43915    1.600700    1.424980   4.3265   65.85 -0.2635 -0.0481  0.2153   953.5706  0.101191 -436.694714 -436.687379 -436.686435 -436.726928  27.141 -1505.832092 -1513.672817 -1521.376745 -1409.655043
46652    gdb_46653              O=C1NCC2C(C#C)C12       2.37462    1.613850    1.412390   3.8485   74.37 -0.2419  0.0189  0.2608   992.1684  0.125311 -400.746046 -400.738275 -400.737331 -400.778355  29.914 -1674.376617 -1683.721481 -1692.611401 -1565.144243
46653    gdb_46654              O=C1NCC2C(C#C)N12       2.34966    1.762410    1.491010   4.7515   70.76 -0.2500  0.0075  0.2575   941.3180  0.113353 -416.785865 -416.778215 -416.777271 -416.818066  29.018 -1550.759227 -1559.290839 -1567.587763 -1447.836455
46654    gdb_46655              O=C1NCC2C(C#N)C12       2.40947    1.621490    1.427860   5.3624   69.20 -0.2573  0.0010  0.2583   965.6205  0.115006 -416.852279 -416.844860 -416.843916 -416.884438  27.827 -1592.434609 -1601.111176 -1609.408100 -1489.485483
46655    gdb_46656              O=C1NCC2C(C#N)N12       2.38004    1.768210    1.507770   5.3211   65.70 -0.2726 -0.0129  0.2597   916.4740  0.102918 -432.889434 -432.882107 -432.881163 -432.921520  27.025 -1467.145535 -1474.990652 -1482.694580 -1370.527974
46656    gdb_46657              O=C1OCC2C(C#C)C12       2.44769    1.618830    1.433250   4.4053   70.63 -0.2617  0.0002  0.2619   968.9711  0.112920 -420.621565 -420.614081 -420.613137 -420.653696  28.485 -1608.534608 -1617.171014 -1625.467938 -1505.928101
46657    gdb_46658              O=C1OCC2C(C#C)N12       2.41260    1.767050    1.511850   4.8291   67.08 -0.2650 -0.0073  0.2577   919.7098  0.100934 -436.660597 -436.653228 -436.652284 -436.692662  27.566 -1484.423368 -1492.242757 -1499.946685 -1388.152819
46658    gdb_46659              O=C1OCC2C(C#N)C12       2.49188    1.612750    1.437820   6.2620   65.50 -0.2834 -0.0181  0.2653   947.1154  0.102570 -436.725703 -436.718563 -436.717619 -436.757682  26.439 -1525.277969 -1533.241058 -1540.944986 -1428.953455
46659    gdb_46660              O=C1OCC2C(C#N)N12       2.45462    1.756940    1.516220   5.8546   62.08 -0.2971 -0.0283  0.2688   899.3454  0.090474 -452.761691 -452.754648 -452.753704 -452.793618  25.598 -1399.256591 -1406.391369 -1413.502301 -1309.276821
46660    gdb_46661               N=C1OCC2C3CC12C3       2.94590    1.763950    1.356250   3.1270   77.80 -0.2565  0.0231  0.2796   971.6327  0.150952 -401.888457 -401.881825 -401.880880 -401.919314  27.565 -1763.398181 -1775.234884 -1785.310168 -1639.883702
46661    gdb_46662               N=C1OCC2C3CC12N3       2.95204    1.787400    1.366700   3.8463   74.37 -0.2463  0.0138  0.2601   949.0651  0.139116 -417.915073 -417.908484 -417.907540 -417.945921  27.081 -1631.495790 -1642.470295 -1651.953211 -1514.353037
46662    gdb_46663               N=C1OCC2C3CC12O3       2.96449    1.809950    1.377560   4.0735   70.56 -0.2544  0.0070  0.2614   929.7803  0.125804 -437.787905 -437.781322 -437.780378 -437.818747  26.807 -1563.967664 -1574.057381 -1582.947301 -1453.558710
46663    gdb_46664               N=C1OCC2N3CC12C3       3.05177    1.745910    1.349420   1.5795   73.99 -0.2360  0.0137  0.2497   954.9348  0.139044 -417.905444 -417.898861 -417.897917 -417.936313  26.969 -1625.453505 -1636.431775 -1645.914691 -1508.323931
46664    gdb_46665               O=C1CCC2C3CC12C3       2.73497    1.751760    1.311230   2.8906   79.93 -0.2283 -0.0172  0.2111  1008.8325  0.161663 -385.848262 -385.841273 -385.840329 -385.879699  28.753 -1886.779628 -1899.281490 -1909.950398 -1757.251731
46665    gdb_46666               O=C1CCC2C3CC12O3       2.75119    1.797180    1.331470   4.0849   72.50 -0.2408 -0.0327  0.2081   966.8610  0.136599 -421.750163 -421.743220 -421.742276 -421.781594  27.968 -1688.888390 -1699.641384 -1709.124300 -1572.471666
46666    gdb_46667               O=C1CCC2N3CC12C3       2.82937    1.731480    1.303780   1.5394   75.84 -0.2156 -0.0272  0.1884   992.1435  0.149844 -401.866369 -401.859424 -401.858480 -401.897874  28.142 -1749.537763 -1761.178055 -1771.253967 -1626.429909
46667    gdb_46668               O=C1CCN2C3CC12C3       2.81265    1.791080    1.349360   2.7209   76.83 -0.2249 -0.0243  0.2006   976.2903  0.149322 -401.881093 -401.874212 -401.873268 -401.912322  28.271 -1758.777205 -1770.457658 -1780.533570 -1635.496159
46668    gdb_46669               O=C1CNC2C3CC12N3       2.84466    1.794390    1.348770   3.7463   73.35 -0.2340 -0.0292  0.2048   954.5518  0.138418 -417.915297 -417.908511 -417.907567 -417.946427  27.579 -1631.636352 -1642.487237 -1651.970153 -1514.670557
46669    gdb_46670               O=C1CNC2C3CC12O3       2.85455    1.816810    1.359390   3.7771   69.40 -0.2401 -0.0358  0.2043   935.2935  0.125157 -437.787951 -437.781168 -437.780224 -437.819079  27.308 -1563.996529 -1573.960744 -1582.850664 -1453.767043
46670    gdb_46671               O=C1COC2C3CC12C3       2.89262    1.785990    1.356420   2.0707   72.91 -0.2369 -0.0275  0.2094   953.7786  0.137555 -421.764660 -421.757962 -421.757018 -421.795703  27.179 -1697.985388 -1708.892122 -1718.375038 -1581.325190
46671    gdb_46672               O=C1COC2C3CC12N3       2.89564    1.804570    1.364720   2.2322   69.54 -0.2400 -0.0369  0.2031   932.5490  0.125652 -437.791355 -437.784687 -437.783743 -437.822415  26.692 -1566.132570 -1576.168949 -1585.058869 -1455.860413
46672    gdb_46673               O=C1COC2C3CC12O3       2.90540    1.825830    1.374790   2.4912   65.66 -0.2493 -0.0439  0.2055   913.7504  0.112330 -457.662544 -457.655871 -457.654926 -457.693615  26.443 -1497.573446 -1506.718135 -1515.014431 -1394.045756
46673    gdb_46674               O=C1NCC2C3CC12C3       2.89140    1.757800    1.340610   3.7351   76.34 -0.2310  0.0255  0.2565   975.4133  0.151234 -401.913987 -401.907255 -401.906311 -401.944899  27.887 -1779.418486 -1791.192438 -1801.268350 -1655.938520
46674    gdb_46675               O=C1NCC2C3CC12O3       2.91257    1.798430    1.359540   5.0114   68.97 -0.2425  0.0090  0.2515   934.7138  0.126197 -437.814319 -437.807652 -437.806708 -437.845198  27.078 -1580.542686 -1590.579693 -1599.469613 -1470.156951
46675    gdb_46676               O=C1NCC2N3CC12C3       2.99988    1.737010    1.333160   2.4793   72.33 -0.2182  0.0160  0.2343   958.6956  0.139420 -417.931307 -417.924637 -417.923693 -417.962216  27.261 -1641.682771 -1652.606447 -1662.089363 -1524.578296
46676    gdb_46677               O=C1OCC2C3CC12C3       2.96767    1.758800    1.357730   4.4856   72.24 -0.2517  0.0054  0.2572   953.3446  0.138835 -421.788333 -421.781856 -421.780911 -421.819094  26.593 -1712.840409 -1723.885822 -1733.368111 -1596.003253
46677    gdb_46678               O=C1OCC2C3CC12N3       2.97543    1.781100    1.367940   4.7495   68.82 -0.2487 -0.0044  0.2443   931.0851  0.126982 -437.814585 -437.808151 -437.807207 -437.845336  26.111 -1580.709604 -1590.892820 -1599.782740 -1470.243547
46678    gdb_46679               O=C1OCC2C3CC12O3       2.98964    1.802980    1.379000   4.9187   65.03 -0.2599 -0.0115  0.2485   911.8576  0.113672 -457.687063 -457.680635 -457.679691 -457.717810  25.834 -1512.959340 -1522.257768 -1530.554692 -1409.228337
46679    gdb_46680               O=C1OCC2N3CC12C3       3.07676    1.738630    1.349820   2.6712   68.44 -0.2343 -0.0046  0.2297   936.9858  0.126907 -437.804588 -437.798158 -437.797214 -437.835358  26.018 -1574.436396 -1584.622122 -1593.512042 -1463.982262
46680    gdb_46681               N=C1OCC2C3C1CN23       3.12813    1.771340    1.383220   2.0258   72.21 -0.2452  0.0187  0.2640   936.7014  0.139546 -417.971357 -417.964702 -417.963757 -418.002397  26.830 -1666.814506 -1677.747595 -1687.229884 -1549.792235
46681    gdb_46682               N=C1OCC2C3CC1C23       3.02093    1.769810    1.373750   3.4446   76.08 -0.2484  0.0279  0.2762   960.4684  0.151214 -401.935034 -401.928225 -401.927281 -401.966188  27.723 -1792.625668 -1804.351301 -1814.427213 -1669.297559
46682    gdb_46683               N=C1OCC2C3CC1N23       3.06633    1.807470    1.394900   3.6694   72.59 -0.2436  0.0141  0.2576   934.8111  0.139436 -417.972803 -417.966077 -417.965133 -418.003923  26.925 -1667.721884 -1678.610420 -1688.093336 -1550.749814
46683    gdb_46684               N=C1OCC2C3NC1C23       3.10371    1.802340    1.408360   3.5828   72.48 -0.2299  0.0212  0.2512   929.4552  0.139777 -417.968404 -417.961783 -417.960839 -417.999299  27.095 -1664.961472 -1675.915897 -1685.398813 -1547.848212
46684    gdb_46685               N=C1OCC2C3OC1C23       3.13489    1.834580    1.425090   3.7754   68.96 -0.2536  0.0057  0.2593   907.4433  0.127012 -437.850031 -437.843514 -437.842570 -437.880910  26.206 -1602.952288 -1613.083421 -1621.973341 -1492.566552
46685    gdb_46686               O=C1CCC2C3C1CN23       2.92374    1.750800    1.335590   1.9442   73.69 -0.2260 -0.0186  0.2074   969.7355  0.150457 -401.930926 -401.924050 -401.923106 -401.962187  27.922 -1790.047861 -1801.731451 -1811.807363 -1666.786896
46686    gdb_46687               O=C1CCC2C3CC1C23       2.73745    1.749780    1.360330   3.1186   77.89 -0.2249 -0.0083  0.2166   991.9427  0.162401 -385.892006 -385.884951 -385.884007 -385.923492  28.685 -1914.229382 -1926.689828 -1937.358736 -1784.732232
46687    gdb_46688               O=C1CCC2C3CC1N23       2.85935    1.805860    1.352090   3.0078   73.95 -0.2347 -0.0203  0.2144   964.2796  0.150439 -401.933366 -401.926457 -401.925513 -401.964641  27.960 -1791.578983 -1803.241865 -1813.317777 -1668.326803
46688    gdb_46689               O=C1CCC2C3CN1C23       2.78154    1.993200    1.425950   3.9872   74.54 -0.2328  0.0070  0.2398   928.4579  0.150911 -401.938307 -401.931605 -401.930661 -401.969224  27.556 -1794.679505 -1806.472282 -1816.548194 -1671.202677
46689    gdb_46690               O=C1CCC2C3OC1C23       2.82284    1.821770    1.432800   3.2672   70.63 -0.2327 -0.0215  0.2111   932.2698  0.138023 -421.809026 -421.802248 -421.801304 -421.840195  27.246 -1725.825453 -1736.681986 -1746.164902 -1609.244320
46690    gdb_46691               O=C1CCN2C3CC1C23       2.85662    1.762700    1.390140   2.5485   75.07 -0.2319 -0.0134  0.2185   960.5558  0.150280 -401.927847 -401.920913 -401.919969 -401.959215  27.965 -1788.115761 -1799.762955 -1809.838867 -1664.921939
46691    gdb_46692               O=C1CNC2C3CC1C23       2.79209    1.790320    1.377590   2.5710   74.15 -0.2023 -0.0130  0.1893   962.7293  0.150922 -401.924980 -401.917952 -401.917008 -401.956544  28.260 -1786.316693 -1797.904901 -1807.980813 -1663.245862
46692    gdb_46693               O=C1CNC2C3CN1C23       2.89343    1.994410    1.440840   4.3574   71.36 -0.2237  0.0013  0.2250   904.5611  0.139038 -417.971949 -417.965236 -417.964292 -418.002917  27.312 -1667.185991 -1678.082685 -1687.565601 -1550.118540
46693    gdb_46694               O=C1CNC2C3NC1C23       2.84317    1.826770    1.424540   3.0597   70.54 -0.2016 -0.0161  0.1855   929.4417  0.139293 -417.957088 -417.950200 -417.949256 -417.988413  27.719 -1657.860580 -1668.647460 -1678.130376 -1541.017149
46694    gdb_46695               O=C1CNC2C3OC1C23       2.87569    1.861570    1.453110   2.9928   66.98 -0.2081 -0.0279  0.1801   903.9006  0.126495 -437.839933 -437.833185 -437.832241 -437.871146  26.830 -1596.615702 -1606.601880 -1615.491800 -1486.439554
46695    gdb_46696               O=C1COC2C3CC1C23       2.98931    1.791400    1.380330   2.7302   70.79 -0.2278 -0.0211  0.2067   938.1851  0.137916 -421.810681 -421.803897 -421.802953 -421.841867  27.320 -1726.863980 -1737.716748 -1747.199664 -1610.293516
46696    gdb_46697               O=C1COC2C3CN1C23       2.93128    2.016990    1.458610   3.5426   67.81 -0.2389 -0.0116  0.2273   883.1479  0.126495 -437.850167 -437.843626 -437.842682 -437.881104  26.177 -1603.037629 -1613.153702 -1622.043622 -1492.688289
46697    gdb_46698               O=C1COC2C3NC1C23       3.00017    1.836950    1.399520   3.4034   67.28 -0.2288 -0.0263  0.2025   913.7356  0.126154 -437.838189 -437.831456 -437.830512 -437.869405  26.832 -1595.521326 -1605.516917 -1614.406837 -1485.347061
46698    gdb_46699               O=C1COC2C3OC1C23       3.02918    1.867320    1.415370   3.3320   63.85 -0.2421 -0.0404  0.2016   892.3229  0.113413 -457.718833 -457.712220 -457.711276 -457.750022  25.905 -1532.895300 -1542.077640 -1550.374564 -1429.441657
46699    gdb_46700               O=C1NCC2C3CC1C23       2.95084    1.760870    1.351540   3.9798   74.49 -0.2272  0.0326  0.2598   966.3754  0.151575 -401.962867 -401.955910 -401.954966 -401.994240  28.027 -1810.091126 -1821.723888 -1831.799800 -1686.900442
46700    gdb_46701               O=C1NCC2C3CC1N23       2.98937    1.800600    1.370250   4.2771   70.98 -0.2374  0.0189  0.2563   941.2056  0.139717 -418.000592 -417.993666 -417.992722 -418.032055  27.296 -1685.159732 -1695.922766 -1705.405682 -1568.402897
46701    gdb_46702               O=C1NCC2C3CN1C23       2.99892    1.892490    1.399340   4.7585   71.20 -0.2368  0.0280  0.2648   922.1010  0.139766 -417.996931 -417.990165 -417.989221 -418.028251  26.951 -1682.862421 -1693.725857 -1703.208773 -1566.015853
46702    gdb_46703               O=C1NCC2C3OC1C23       3.06895    1.815280    1.398520   4.4870   67.28 -0.2377  0.0092  0.2469   915.1071  0.127307 -437.876591 -437.869914 -437.868970 -437.907693  26.564 -1619.618927 -1629.649658 -1638.539578 -1509.373126
46703    gdb_46704               O=C1OCC2C3C1CN23       3.14234    1.770970    1.386590   2.8993   66.85 -0.2450  0.0024  0.2474   917.4098  0.127253 -437.871404 -437.864858 -437.863914 -437.902390  25.965 -1616.364038 -1626.476973 -1635.366893 -1506.045445
46704    gdb_46705               O=C1OCC2C3CC1C23       3.03054    1.770310    1.376900   4.6977   70.62 -0.2471  0.0125  0.2596   941.3429  0.138920 -421.835595 -421.828876 -421.827932 -421.866753  26.861 -1742.497739 -1753.391295 -1762.874211 -1625.909704
46705    gdb_46706               O=C1OCC2C3CC1N23       3.07374    1.809460    1.396170   4.6196   67.16 -0.2549 -0.0022  0.2527   916.3353  0.127128 -437.872682 -437.866036 -437.865092 -437.903834  26.070 -1617.165994 -1627.216178 -1636.106098 -1506.951568
46706    gdb_46707               O=C1OCC2C3CN1C23       3.06229    1.919150    1.425160   5.2447   67.33 -0.2484  0.0100  0.2584   896.8139  0.126909 -437.868881 -437.862287 -437.861343 -437.900123  25.947 -1614.780832 -1624.863647 -1633.753567 -1504.622882
46707    gdb_46708               O=C1OCC2C3NC1C23       3.11808    1.799870    1.412000   5.0736   67.00 -0.2379  0.0057  0.2436   910.5906  0.127507 -437.867826 -437.861318 -437.860374 -437.898689  26.215 -1614.118810 -1624.255591 -1633.145511 -1503.723035
46708    gdb_46709               O=C1OCC2C3OC1C23       3.14889    1.830680    1.428820   4.9160   63.49 -0.2584 -0.0100  0.2484   889.0406  0.114713 -457.748511 -457.742098 -457.741154 -457.779373  25.336 -1551.518513 -1560.826354 -1569.123278 -1447.859673
46709    gdb_46710               N=C1OCC2C3CC2C13       3.18274    1.703790    1.285920   3.3935   78.03 -0.2503  0.0265  0.2768   991.2865  0.151241 -401.921351 -401.914674 -401.913730 -401.952511  27.107 -1784.039462 -1795.847927 -1805.923839 -1660.715119
46710    gdb_46711               N=C1OCC2C3CN2C13       3.24912    1.743500    1.315770   3.5374   74.60 -0.2428  0.0100  0.2528   960.7560  0.139472 -417.946068 -417.939519 -417.938575 -417.977055  26.388 -1650.945431 -1661.945036 -1671.427952 -1533.889902
46711    gdb_46712               N=C1OCC2C3OC2C13       3.24826    1.693630    1.273500   3.0773   70.17 -0.2511  0.0141  0.2653   959.0803  0.126463 -437.829490 -437.822917 -437.821973 -437.860664  26.137 -1590.062625 -1600.158618 -1609.048538 -1479.862005
46712    gdb_46713               O=C1CCC2C3CC2C13       2.95416    1.687240    1.262820   3.1530   79.48 -0.2310 -0.0113  0.2197  1020.8026  0.162368 -385.877914 -385.871067 -385.870123 -385.909171  28.097 -1905.386525 -1917.977493 -1928.646401 -1775.745676
46713    gdb_46714               O=C1CCC2C3CN2C13       3.01500    1.722390    1.287000   3.6528   76.14 -0.2393 -0.0268  0.2125   992.2544  0.150494 -401.902053 -401.895282 -401.894338 -401.933276  27.452 -1771.929794 -1783.679272 -1793.755184 -1648.644983
46714    gdb_46715               O=C1CCC2C3OC2C13       3.01397    1.676140    1.252420   2.8626   71.53 -0.2358 -0.0237  0.2121   988.1015  0.137607 -421.787019 -421.780276 -421.779332 -421.818260  27.145 -1712.015862 -1722.894358 -1732.377274 -1595.479911
46715    gdb_46716               O=C1CCN2C3CC2C13       3.07682    1.704520    1.285960   2.0156   76.28 -0.2290 -0.0177  0.2112   990.3259  0.149972 -401.903731 -401.896935 -401.895991 -401.934934  27.696 -1772.982754 -1784.716545 -1794.792457 -1649.685393
46716    gdb_46717               O=C1CNC2C3CC2C13       3.03412    1.713590    1.275540   3.3358   76.25 -0.2243 -0.0156  0.2087   993.7042  0.150761 -401.916731 -401.909909 -401.908965 -401.948058  27.762 -1781.140371 -1792.857846 -1802.933758 -1657.920821
46717    gdb_46718               O=C1CNC2C3NC2C13       3.07778    1.702270    1.267410   2.0906   72.32 -0.2287 -0.0238  0.2049   976.7755  0.139191 -417.948555 -417.941812 -417.940868 -417.979856  27.160 -1652.506046 -1663.383914 -1672.866830 -1535.647555
46718    gdb_46719               O=C1CNC2C3OC2C13       3.09732    1.702280    1.263930   2.9830   68.34 -0.2343 -0.0283  0.2060   961.5136  0.125965 -437.825360 -437.818645 -437.817701 -437.856655  26.810 -1587.471013 -1597.477899 -1606.367819 -1477.346321
46719    gdb_46720               O=C1COC2C3CC2C13       3.07721    1.732490    1.285890   2.5139   72.53 -0.2414 -0.0236  0.2178   972.4877  0.137845 -421.796473 -421.789617 -421.788673 -421.829037  26.843 -1717.948332 -1728.755920 -1738.238836 -1602.242575
46720    gdb_46721               O=C1COC2C3NC2C13       3.11974    1.721300    1.277150   0.9564   68.63 -0.2374 -0.0324  0.2049   956.0200  0.126188 -437.826935 -437.820144 -437.819200 -437.859608  26.249 -1588.459340 -1598.418535 -1607.308455 -1479.199355
46721    gdb_46722               O=C1COC2C3OC2C13       3.13726    1.721880    1.273660   1.2342   64.68 -0.2499 -0.0370  0.2129   940.7983  0.113035 -457.703440 -457.696696 -457.695752 -457.735893  25.862 -1523.236054 -1532.336190 -1540.633114 -1420.575582
46722    gdb_46723               O=C1NCC2C3CC2C13       3.11438    1.699370    1.271640   3.9648   76.29 -0.2340  0.0289  0.2629   994.2888  0.151746 -401.948752 -401.942043 -401.941098 -401.979850  27.358 -1801.233837 -1813.022221 -1823.097505 -1677.870587
46723    gdb_46724               O=C1NCC2C3CN2C13       3.17946    1.737070    1.299760   4.1780   72.86 -0.2411  0.0129  0.2539   964.4775  0.139947 -417.972803 -417.966201 -417.965256 -418.003781  26.672 -1667.721884 -1678.688231 -1688.170520 -1550.660708
46724    gdb_46725               O=C1NCC2C3OC2C13       3.17976    1.688230    1.259280   3.8783   68.47 -0.2368  0.0163  0.2532   962.1822  0.127036 -437.857381 -437.850789 -437.849845 -437.888452  26.364 -1607.564479 -1617.648549 -1626.538469 -1497.299225
46725    gdb_46726               O=C1OCC2C3CC2C13       3.20196    1.702330    1.287990   4.6415   72.39 -0.2559  0.0097  0.2656   971.8032  0.139093 -421.822056 -421.815549 -421.814605 -421.853020  26.175 -1734.001895 -1745.028483 -1754.511399 -1617.292123
46726    gdb_46727               O=C1OCC2C3CN2C13       3.26988    1.740380    1.316750   4.7183   68.96 -0.2534 -0.0067  0.2467   942.1316  0.127269 -437.845558 -437.839159 -437.838215 -437.876418  25.477 -1600.145440 -1610.350619 -1619.240539 -1489.747782
46727    gdb_46728               O=C1OCC2C3OC2C13       3.26989    1.690900    1.274930   3.5171   64.67 -0.2534 -0.0035  0.2500   939.8854  0.114315 -457.729618 -457.723220 -457.722276 -457.760571  25.213 -1539.662985 -1548.980239 -1557.277163 -1436.061249
46728    gdb_46729               N=C1OCC2C1C1CN21       2.97442    1.766030    1.430270   1.6606   71.63 -0.2430  0.0157  0.2587   933.5242  0.138973 -417.969740 -417.962977 -417.962033 -418.000925  27.093 -1665.799824 -1676.665142 -1686.148058 -1548.868542
46729    gdb_46730               N=C1OCC2C3CC3C12       2.85490    1.770310    1.413030   3.2003   75.31 -0.2478  0.0262  0.2740   959.4911  0.150636 -401.933099 -401.926163 -401.925219 -401.964486  27.956 -1791.411438 -1803.057378 -1813.133290 -1668.229539
46730    gdb_46731               N=C1OCC2C3CN3C12       2.85013    1.845850    1.442680   3.8746   72.10 -0.2455  0.0073  0.2528   927.6372  0.138884 -417.967557 -417.960743 -417.959799 -417.998837  27.135 -1664.429972 -1675.263287 -1684.746203 -1547.558303
46731    gdb_46732               N=C1OCC2C3NC3C12       2.92661    1.787140    1.415100   4.0949   72.09 -0.2357  0.0319  0.2676   939.1618  0.139119 -417.971309 -417.964474 -417.963530 -418.002695  27.203 -1666.784386 -1677.604523 -1687.087439 -1549.979233
46732    gdb_46733               N=C1OCC2C3OC3C12       2.96338    1.807560    1.428950   3.8425   68.35 -0.2504  0.0240  0.2744   917.3947  0.126230 -437.854908 -437.848123 -437.847179 -437.886379  26.467 -1606.012649 -1615.975610 -1624.865530 -1495.998399
46733    gdb_46734               O=C1CCC2C1C1CN21       2.78075    1.723090    1.365660   1.5845   73.47 -0.2263 -0.0274  0.1988   975.7920  0.149546 -401.923677 -401.916539 -401.915594 -401.955502  28.400 -1785.499048 -1797.018231 -1807.093516 -1662.591998
46734    gdb_46735               O=C1CCC2C3CC3C12       2.67159    1.724020    1.353800   2.9605   77.16 -0.2238 -0.0175  0.2064  1002.0145  0.161084 -385.886581 -385.879248 -385.878304 -385.918646  29.314 -1910.825146 -1923.111145 -1933.780053 -1781.691324
46735    gdb_46736               O=C1CCC2C3CC3N12       2.77247    1.845190    1.348300   3.8036   74.82 -0.2330  0.0127  0.2457   971.4379  0.150397 -401.947909 -401.940973 -401.940029 -401.979245  27.986 -1800.704846 -1812.350786 -1822.426698 -1677.490944
46736    gdb_46737               O=C1CCC2C3CN3C12       2.64277    1.817790    1.382670   3.7629   73.82 -0.2363 -0.0342  0.2021   968.7760  0.149373 -401.920419 -401.913177 -401.912233 -401.952514  28.482 -1783.454624 -1794.908546 -1804.984458 -1660.717001
46737    gdb_46738               O=C1CCC2C3NC3C12       2.73710    1.753400    1.394970   3.8448   74.14 -0.2194 -0.0109  0.2084   968.6521  0.149830 -401.928152 -401.921063 -401.920118 -401.959774  28.438 -1788.307151 -1799.857082 -1809.932366 -1665.272717
46738    gdb_46739               O=C1CCC2C3OC3C12       2.78214    1.767660    1.410580   3.4834   70.37 -0.2321 -0.0187  0.2134   945.9101  0.137000 -421.812183 -421.805201 -421.804257 -421.843729  27.688 -1727.806498 -1738.535020 -1748.017936 -1611.461937
46739    gdb_46740               O=C1CCN2C3CC3C12       2.75499    1.778410    1.385810   2.3962   74.10 -0.2173 -0.0257  0.1917   968.0398  0.149177 -401.921251 -401.914064 -401.913120 -401.953129  28.496 -1783.976712 -1795.465146 -1805.541058 -1661.102919
46740    gdb_46741               O=C1CNC2C3CN3C12       2.76669    1.837580    1.377380   3.9143   70.74 -0.2332 -0.0352  0.1980   945.7497  0.137702 -417.959316 -417.952149 -417.951205 -417.991283  28.016 -1659.258670 -1669.870475 -1679.353391 -1542.818100
46741    gdb_46742               O=C1CNC2C3NC3C12       2.73653    1.830210    1.424160   3.4947   70.46 -0.2097 -0.0146  0.1951   935.9915  0.138490 -417.964811 -417.957849 -417.956905 -417.996257  27.885 -1662.706832 -1673.447276 -1682.930192 -1545.939330
46742    gdb_46743               O=C1CNC2C3OC3C12       2.78623    1.842150    1.438690   3.5468   66.67 -0.2176 -0.0230  0.1946   914.1926  0.125646 -437.848512 -437.841635 -437.840691 -437.879948  27.133 -1601.999102 -1611.904331 -1620.794251 -1491.962888
46743    gdb_46744               O=C1COC2C3CC3C12       2.81957    1.768300    1.375820   2.1992   70.53 -0.2318 -0.0287  0.2031   953.6051  0.136863 -421.806658 -421.799519 -421.798575 -421.838764  27.727 -1724.339511 -1734.969514 -1744.452430 -1608.346355
46744    gdb_46745               O=C1COC2C3CN3C12       2.79055    1.858200    1.408450   2.2064   67.24 -0.2458 -0.0452  0.2006   920.0909  0.125116 -437.838964 -437.831944 -437.831000 -437.870959  26.904 -1596.007646 -1605.823141 -1614.713061 -1486.322210
46745    gdb_46746               O=C1COC2C3NC3C12       2.78298    1.857140    1.441660   3.5061   67.11 -0.2290 -0.0223  0.2068   912.9021  0.125671 -437.845457 -437.838643 -437.837699 -437.876816  26.863 -1600.082062 -1610.026824 -1618.916744 -1489.997530
46746    gdb_46747               O=C1COC2C3OC3C12       2.82939    1.871340    1.456400   3.0153   63.34 -0.2423 -0.0312  0.2112   891.4012  0.112826 -457.728189 -457.721460 -457.720516 -457.759547  26.103 -1538.766275 -1547.875823 -1556.172747 -1435.418680
46747    gdb_46748               O=C1NCC2C1C1CN21       2.91194    1.762520    1.402410   2.5539   70.50 -0.2280  0.0232  0.2512   939.1274  0.139362 -417.996321 -417.989479 -417.988535 -418.027550  27.387 -1682.479641 -1693.295386 -1702.778302 -1565.575969
46748    gdb_46749               O=C1NCC2C3CC3C12       2.79083    1.770400    1.385550   3.8020   74.16 -0.2266  0.0340  0.2606   965.3320  0.151024 -401.959656 -401.952640 -401.951696 -401.991088  28.246 -1808.076195 -1819.671934 -1829.747846 -1684.922533
46749    gdb_46750               O=C1NCC2C3CC3N12       2.82024    1.912470    1.419650   4.4010   70.68 -0.2333  0.0455  0.2788   925.7882  0.139262 -418.006842 -417.999867 -417.998923 -418.038371  27.440 -1689.081663 -1699.813949 -1709.296865 -1572.366244
46750    gdb_46751               O=C1NCC2C3CN3C12       2.78448    1.847940    1.412750   4.8088   70.82 -0.2394  0.0152  0.2546   933.9774  0.139313 -417.993813 -417.986919 -417.985975 -418.025155  27.404 -1680.905848 -1691.688963 -1701.171879 -1564.073085
46751    gdb_46752               O=C1NCC2C3NC3C12       2.85445    1.797230    1.399960   4.4155   70.92 -0.2216  0.0390  0.2606   940.6687  0.139546 -417.998229 -417.991358 -417.990414 -418.029532  27.476 -1683.676928 -1694.474475 -1703.957391 -1566.819692
46752    gdb_46753               O=C1NCC2C3OC3C12       2.89272    1.814800    1.411760   4.2787   67.17 -0.2343  0.0315  0.2658   919.5452  0.126658 -437.881934 -437.875113 -437.874169 -437.913304  26.751 -1622.971707 -1632.912077 -1641.801997 -1512.894079
46753    gdb_46754               O=C1OCC2C1C1CN21       2.97008    1.784780    1.437140   2.7350   66.47 -0.2445  0.0001  0.2446   912.1060  0.126800 -437.870884 -437.864281 -437.863337 -437.901947  26.141 -1616.037733 -1626.114900 -1635.004820 -1505.767459
46754    gdb_46755               O=C1OCC2C3CC3C12       2.85181    1.789650    1.418920   4.5105   70.04 -0.2466  0.0112  0.2578   938.1884  0.138506 -421.834760 -421.827986 -421.827042 -421.866024  26.991 -1741.973769 -1752.832812 -1762.315728 -1625.452250
46755    gdb_46756               O=C1OCC2C3CC3N12       2.88648    1.917020    1.437120   5.0928   66.81 -0.2555  0.0279  0.2834   904.9269  0.126905 -437.882457 -437.875791 -437.874847 -437.913746  26.004 -1623.299895 -1633.337529 -1642.227449 -1513.171438
46756    gdb_46757               O=C1OCC2C3CN3C12       2.84818    1.866740    1.447180   4.6931   66.80 -0.2541 -0.0080  0.2461   907.1353  0.126791 -437.868104 -437.861452 -437.860507 -437.899265  26.159 -1614.293258 -1624.339677 -1633.228969 -1504.084480
46757    gdb_46758               O=C1OCC2C3NC3C12       2.92776    1.806170    1.425400   5.5905   66.86 -0.2388  0.0172  0.2560   916.8082  0.126971 -437.873095 -437.866435 -437.865491 -437.904317  26.241 -1617.425155 -1627.466554 -1636.356474 -1507.254655
46758    gdb_46759               O=C1OCC2C3OC3C12       2.96749    1.823790    1.437560   5.2859   63.16 -0.2572  0.0084  0.2657   895.9281  0.114095 -457.756166 -457.749566 -457.748622 -457.787439  25.499 -1556.322094 -1565.512591 -1573.809515 -1452.921161
46759    gdb_46760                N=C1OCC2C=CCC12       2.59780    1.870980    1.287950   2.8935   76.96 -0.2523  0.0144  0.2667   996.5881  0.151100 -401.985899 -401.978831 -401.977887 -402.017608  28.002 -1824.543913 -1836.107022 -1846.182934 -1701.564072
46760    gdb_46761                N=C1OCC2C=CCN12       2.89994    1.827560    1.227900   3.7182   74.18 -0.2257  0.0048  0.2305   991.2392  0.139540 -418.032770 -418.025729 -418.024784 -418.064746  27.258 -1705.351716 -1716.042587 -1725.524876 -1588.916794
46761    gdb_46762                N=C1OCC2N=CNC12       2.74037    1.935720    1.328640   0.7567   69.20 -0.2366  0.0101  0.2467   936.6345  0.128626 -434.097091 -434.090282 -434.089338 -434.128657  26.325 -1597.109551 -1607.056824 -1615.946744 -1486.794724
46762    gdb_46763                N=C1OCC2N=COC12       2.90668    1.861180    1.303940   2.0269   65.83 -0.2660 -0.0029  0.2631   932.1802  0.115926 -453.971804 -453.965062 -453.964118 -454.003641  25.339 -1530.761770 -1539.862533 -1548.159457 -1427.354562
46763    gdb_46764                O=C1CCC2C=CCC12       2.45011    1.854000    1.266940   2.6864   79.16 -0.2339 -0.0143  0.2196  1026.1628  0.161702 -385.941491 -385.934144 -385.933200 -385.973585  29.240 -1945.281665 -1957.558879 -1968.227787 -1816.166041
46764    gdb_46765                O=C1CCC2C=CCN12       2.79609    1.782610    1.178380   3.7361   77.17 -0.2374  0.0078  0.2452  1032.6041  0.151067 -402.006601 -401.999480 -401.998536 -402.038233  28.102 -1837.534605 -1849.064455 -1859.140367 -1714.506445
46765    gdb_46766                O=C1CCC2N=COC12       2.80844    1.797170    1.295500   1.6491   67.79 -0.2427 -0.0394  0.2033   956.7486  0.126639 -437.928129 -437.921152 -437.920207 -437.960132  26.595 -1651.959486 -1661.801964 -1670.691257 -1542.279070
46766    gdb_46767                O=C1CNC2C=CCC12       2.47681    1.891490    1.282470   2.2534   75.49 -0.2196 -0.0188  0.2008   998.7141  0.150540 -401.979139 -401.971916 -401.970972 -402.011105  28.576 -1820.301953 -1831.767797 -1841.843709 -1697.483381
46767    gdb_46768                O=C1COC2C=CCC12       2.51793    1.911140    1.294180   1.9913   72.10 -0.2427 -0.0256  0.2171   976.6991  0.137696 -421.859688 -421.852588 -421.851643 -421.891548  27.668 -1757.616313 -1768.270789 -1777.753077 -1641.468790
46768    gdb_46769                O=C1NCC2C=CCC12       2.56524    1.864300    1.267070   3.5487   76.10 -0.2372  0.0172  0.2544  1002.2975  0.151424 -402.012790 -402.005599 -402.004655 -402.044606  28.367 -1841.418258 -1852.904183 -1862.980095 -1718.505560
46769    gdb_46770                O=C1NCC2C=CCN12       2.70193    1.933780    1.280760   3.9925   72.70 -0.2380  0.0082  0.2462   970.1320  0.139887 -418.062547 -418.055414 -418.054470 -418.094357  27.597 -1724.037052 -1734.670192 -1744.153108 -1607.497963
46770    gdb_46771                O=C1NCC2N=CNC12       2.69973    1.933990    1.314250   1.4011   68.31 -0.2266  0.0147  0.2413   939.5508  0.129030 -434.123951 -434.117073 -434.116129 -434.155483  26.636 -1613.964443 -1623.868418 -1632.758338 -1503.628281
46771    gdb_46772                O=C1NCC2N=COC12       2.83206    1.871340    1.288220   2.9661   64.64 -0.2442  0.0041  0.2483   935.2445  0.116401 -453.998911 -453.992112 -453.991168 -454.030671  25.633 -1547.771656 -1556.836651 -1565.133575 -1444.316130
46772    gdb_46773                O=C1OCC2C=CCC12       2.61927    1.876630    1.291810   4.1985   71.97 -0.2589  0.0079  0.2668   976.7281  0.138996 -421.888470 -421.881569 -421.880625 -421.920044  27.018 -1775.677278 -1786.456627 -1795.939543 -1659.350287
46773    gdb_46774                O=C1OCC2C=CCN12       2.80492    1.906590    1.275280   4.8680   68.81 -0.2565 -0.0020  0.2544   955.7146  0.127700 -437.939830 -437.933025 -437.932081 -437.971570  26.019 -1659.301968 -1669.252379 -1678.142299 -1549.456518
46774    gdb_46775                O=C1OCC2N=CNC12       2.76443    1.937680    1.333400   2.2770   64.27 -0.2413 -0.0037  0.2376   917.2500  0.116434 -453.997607 -453.990959 -453.990015 -454.029006  25.402 -1546.953385 -1556.113133 -1564.410057 -1443.271328
46775    gdb_46776                O=C1OCC2N=COC12       2.87674    1.894330    1.313230   3.2945   60.63 -0.2660 -0.0160  0.2500   910.0567  0.103785 -473.872079 -473.865515 -473.864571 -473.903691  24.386 -1480.454373 -1488.778280 -1496.482208 -1383.643540
46776    gdb_46777               N=C1CC2CC(C2)CO1       2.71667    1.679050    1.336330   2.6573   79.11 -0.2568  0.0148  0.2716  1024.4249  0.174057 -403.151244 -403.143756 -403.142812 -403.183136  30.170 -1927.956769 -1941.033429 -1952.295333 -1791.720800
46777    gdb_46778               N=C1CC2CC(CO1)O2       2.86868    1.702520    1.345700   2.9963   72.11 -0.2505  0.0135  0.2641   983.1469  0.149974 -439.078045 -439.070783 -439.069838 -439.109884  28.681 -1745.690505 -1757.131249 -1767.206534 -1622.536216
46778    gdb_46779               N=C1CCC2CC(C2)O1       2.71648    1.662500    1.304170   3.1622   79.56 -0.2498  0.0211  0.2710  1037.1738  0.174201 -403.154535 -403.147146 -403.146202 -403.186225  30.209 -1930.021901 -1943.160685 -1954.422589 -1793.659175
46779    gdb_46780               N=C1CCN2CC(C2)O1       2.81833    1.691950    1.327990   2.1189   76.18 -0.2208  0.0141  0.2349  1003.2608  0.162403 -419.182179 -419.174945 -419.174000 -419.213714  29.365 -1798.764589 -1811.111456 -1821.779736 -1668.681973
46780    gdb_46781               N=C1CNC2CC(C2)O1       2.78614    1.684220    1.318450   2.9300   76.20 -0.2247  0.0184  0.2431  1010.0108  0.162823 -419.191123 -419.183813 -419.182869 -419.222771  29.753 -1804.377029 -1816.676206 -1827.345114 -1674.365322
46781    gdb_46782               N=C1COC2CC(C2)O1       2.83112    1.709230    1.328200   3.3579   72.99 -0.2538  0.0116  0.2654   988.7329  0.149820 -439.068429 -439.061229 -439.060284 -439.100044  28.936 -1739.656378 -1751.136028 -1761.211313 -1616.361528
46782    gdb_46783               N=C1OCC2CC(C2)O1       2.91363    1.719140    1.364110   4.4110   72.78 -0.2537  0.0312  0.2849   975.9657  0.150027 -439.078438 -439.071252 -439.070308 -439.110188  28.641 -1745.937116 -1757.425551 -1767.501463 -1622.726979
46783    gdb_46784               O=C1CC2CC(C2)CN1       2.77507    1.562680    1.205990   3.8906   78.86 -0.2346  0.0393  0.2739  1076.8707  0.174441 -403.181117 -403.173322 -403.172377 -403.213959  30.461 -1946.702345 -1959.586360 -1970.847637 -1811.062510
46784    gdb_46785               O=C1CC2CC(C2)CO1       2.82201    1.589050    1.242220   4.2732   74.96 -0.2584  0.0094  0.2678  1044.6413  0.161384 -423.050480 -423.042835 -423.041891 -423.083353  29.567 -1876.997391 -1889.086979 -1899.755887 -1748.114572
46785    gdb_46786               O=C1CC2CC(CN1)O2       2.90221    1.598600    1.242660   3.4856   71.59 -0.2374  0.0298  0.2673  1022.2968  0.150678 -439.109042 -439.101669 -439.100725 -439.141105  28.845 -1765.141401 -1776.512492 -1786.588404 -1642.127675
46786    gdb_46787               O=C1CC2CC(CO1)O2       2.96506    1.613110    1.267170   3.7209   67.83 -0.2567  0.0089  0.2656   995.7760  0.137515 -458.978515 -458.971204 -458.970260 -459.010911  27.984 -1695.505473 -1706.026916 -1715.509832 -1579.438270
46787    gdb_46788               O=C1CCC2CC(C1)O2       2.67705    1.672980    1.310790   3.8302   74.17 -0.2389 -0.0108  0.2282  1017.2413  0.161512 -423.043375 -423.036001 -423.035056 -423.075158  29.508 -1872.538939 -1884.798583 -1895.466863 -1742.972136
46788    gdb_46789               O=C1CCC2CC(C2)C1       2.54547    1.640940    1.297310   2.9216   81.09 -0.2346 -0.0101  0.2245  1061.1366  0.185510 -387.115008 -387.107378 -387.106433 -387.146979  31.025 -2053.822524 -2067.699258 -2079.553531 -1911.258755
46789    gdb_46790               O=C1CCC2CC(C2)N1       2.77459    1.572430    1.237570   3.7612   78.40 -0.2339  0.0247  0.2586  1063.9569  0.174791 -403.181226 -403.173766 -403.172822 -403.213046  30.406 -1946.770744 -1959.864974 -1971.126878 -1810.489594
46790    gdb_46791               O=C1CCC2CC(C2)O1       2.78165    1.624530    1.273440   4.4256   74.63 -0.2581  0.0085  0.2666  1031.2807  0.161770 -423.054308 -423.046969 -423.046025 -423.086128  29.444 -1879.399495 -1891.681101 -1902.350009 -1749.855910
46791    gdb_46792               O=C1CCN2CC(C2)O1       2.88055    1.656130    1.297540   3.1418   71.27 -0.2273  0.0005  0.2279   996.7163  0.149941 -439.081756 -439.074568 -439.073624 -439.113421  28.611 -1748.019191 -1759.506371 -1769.582283 -1624.755715
46792    gdb_46793               O=C1CN2CC(C2)CO1       2.86347    1.652340    1.266690   4.1590   71.72 -0.2232  0.0118  0.2350  1008.6695  0.149602 -439.079731 -439.072193 -439.071249 -439.112397  28.801 -1746.748485 -1758.016037 -1768.091949 -1624.113146
46793    gdb_46794               O=C1CNC2CC(C2)C1       2.60632    1.662590    1.313350   2.4245   77.90 -0.2110 -0.0154  0.1957  1033.1620  0.174026 -403.150555 -403.142964 -403.142020 -403.182560  30.643 -1927.524415 -1940.536442 -1951.798346 -1791.359355
46794    gdb_46795               O=C1CNC2CC(C2)O1       2.86163    1.642190    1.284460   3.9923   71.19 -0.2246  0.0079  0.2325  1004.9950  0.150346 -439.090832 -439.083564 -439.082620 -439.122589  29.046 -1753.714463 -1765.151442 -1775.227354 -1630.508718
46795    gdb_46796               O=C1CNC2CN(C2)C1       2.67460    1.697230    1.314590   2.1159   74.55 -0.2122 -0.0222  0.1900  1007.6738  0.162062 -419.177833 -419.170306 -419.169361 -419.209918  29.945 -1796.037435 -1808.200441 -1818.868722 -1666.299949
46796    gdb_46797               O=C1COC2CC(C2)C1       2.67718    1.655140    1.289410   3.1957   74.47 -0.2328 -0.0242  0.2086  1024.5306  0.160877 -423.026970 -423.019454 -423.018510 -423.059066  29.885 -1862.244654 -1874.415191 -1885.084099 -1732.874261
46797    gdb_46798               O=C1COC2CC(C2)N1       2.90492    1.619680    1.268840   4.0915   71.83 -0.2338  0.0203  0.2540  1011.0771  0.150170 -439.095656 -439.088320 -439.087375 -439.127456  29.325 -1756.741566 -1768.135874 -1778.211159 -1633.562804
46798    gdb_46799               O=C1COC2CC(C2)O1       2.90230    1.672340    1.299500   4.1870   68.04 -0.2516  0.0024  0.2540   981.3938  0.137340 -458.968195 -458.961043 -458.960098 -458.999904  28.184 -1689.029580 -1699.650797 -1709.133086 -1572.531279
46799    gdb_46800               O=C1COC2CN(C2)C1       2.74154    1.695170    1.292930   2.4151   71.07 -0.2193 -0.0293  0.1899   997.7135  0.149048 -439.054399 -439.047001 -439.046056 -439.086399  29.111 -1730.852427 -1742.207830 -1752.283114 -1607.799167
46800    gdb_46801               O=C1NC2CC(C2)CO1       3.01450    1.607190    1.279590   4.9686   71.83 -0.2456  0.0466  0.2923  1007.1348  0.150634 -439.112959 -439.105607 -439.104663 -439.145014  28.974 -1767.599354 -1778.983622 -1789.059534 -1644.580607
46801    gdb_46802               O=C1NCC2CC(C2)N1       2.91810    1.591240    1.241850   4.1078   75.42 -0.2292  0.0606  0.2898  1039.1849  0.163277 -419.241684 -419.233955 -419.233011 -419.274302  30.268 -1836.104512 -1848.140762 -1858.809670 -1706.701488
46802    gdb_46803               O=C1NCC2CC(C2)O1       2.93636    1.638180    1.272140   5.2694   71.93 -0.2455  0.0594  0.3049  1009.1600  0.150660 -439.115544 -439.108107 -439.107163 -439.148059  28.823 -1769.221465 -1780.552395 -1790.628307 -1646.491372
46803    gdb_46804               O=C1OCC2CC(C2)O1       3.03468    1.652660    1.309350   5.6004   68.33 -0.2714  0.0339  0.3054   978.6689  0.137782 -458.985023 -458.977872 -458.976927 -459.016995  27.746 -1699.589301 -1710.211146 -1719.693435 -1583.256035
46804    gdb_46805                N=C1NCC2OC12C#C       2.71668    1.660100    1.181530   3.7673   73.99 -0.2352 -0.0001  0.2352  1024.8833  0.112408 -416.760377 -416.752472 -416.751528 -416.792641  30.172 -1534.765277 -1543.136875 -1551.433799 -1431.882039
46805    gdb_46806                N=C1NCC2OC12C#N       2.71537    1.679090    1.188450   6.8724   68.58 -0.2520 -0.0217  0.2303   998.7008  0.102018 -432.863450 -432.855860 -432.854916 -432.895607  28.173 -1450.840341 -1458.520424 -1466.224352 -1354.267333
46806    gdb_46807                N=C1OCC2CC12C#C       2.65706    1.644670    1.191050   3.3448   76.96 -0.2485  0.0176  0.2661  1037.8338  0.124683 -400.720436 -400.712687 -400.711743 -400.752566  30.078 -1658.306112 -1667.664781 -1676.554701 -1548.961413
46807    gdb_46808                N=C1OCC2CC12C#N       2.65333    1.662940    1.199160   5.7270   71.54 -0.2758 -0.0016  0.2741  1011.1136  0.114488 -416.826183 -416.818810 -416.817866 -416.858127  27.917 -1576.059135 -1584.764567 -1593.061491 -1472.975094
46808    gdb_46809                N=C1OCC2NC12C#C       2.72049    1.660310    1.187020   3.6461   73.88 -0.2469  0.0022  0.2491  1019.5887  0.113160 -416.758135 -416.750519 -416.749575 -416.790185  29.267 -1533.358402 -1541.911350 -1550.208274 -1430.340877
46809    gdb_46810                N=C1OCC2NC12C#N       2.71488    1.678470    1.195400   5.1023   68.55 -0.2730 -0.0193  0.2538   993.2083  0.102814 -432.861421 -432.854161 -432.853217 -432.893295  27.191 -1449.567125 -1457.454286 -1465.158214 -1352.816533
46810    gdb_46811                N=C1OCC2OC12C#C       2.78589    1.665650    1.186540   3.2647   70.01 -0.2647 -0.0145  0.2501  1003.6460  0.100234 -436.637987 -436.630473 -436.629529 -436.669987  28.522 -1470.235389 -1477.963790 -1485.667718 -1373.924053
46811    gdb_46812                N=C1OCC2OC12C#N       2.78320    1.682520    1.193700   5.4483   64.71 -0.2887 -0.0368  0.2519   977.9128  0.089842 -452.739516 -452.732347 -452.731403 -452.771339  26.509 -1385.341579 -1392.397290 -1399.508222 -1295.296548
46812    gdb_46813                O=C1CCC2CC12C#C       2.60212    1.602400    1.158680   3.4245   79.59 -0.2386 -0.0155  0.2230  1074.4187  0.135747 -384.680453 -384.672453 -384.671509 -384.712848  31.191 -1781.820591 -1791.910935 -1801.393851 -1666.264808
46813    gdb_46814                O=C1CCC2CC12C#N       2.59577    1.619530    1.165410   6.1325   73.95 -0.2611 -0.0341  0.2270  1048.1121  0.125576 -400.786710 -400.779092 -400.778148 -400.818919  29.002 -1699.893643 -1709.334516 -1718.224436 -1590.598518
46814    gdb_46815                O=C1CCC2NC12C#C       2.67364    1.616590    1.157110   3.3610   76.34 -0.2345 -0.0234  0.2111  1054.3464  0.124192 -400.720013 -400.712121 -400.711176 -400.752376  30.424 -1658.040675 -1667.309611 -1676.198903 -1548.842187
46815    gdb_46816                O=C1CCC2NC12C#N       2.66459    1.633420    1.164130   5.3341   70.78 -0.2581 -0.0430  0.2151  1028.3804  0.113890 -416.823904 -416.816380 -416.815436 -416.856078  28.309 -1574.629041 -1583.239720 -1591.536644 -1471.689328
46816    gdb_46817                O=C1CCC2OC12C#C       2.73427    1.619580    1.157280   2.9697   72.37 -0.2458 -0.0373  0.2085  1038.9491  0.111265 -420.600175 -420.592357 -420.591413 -420.632572  29.676 -1595.112190 -1603.539009 -1611.835933 -1492.672601
46817    gdb_46818                O=C1CCC2OC12C#N       2.72699    1.635180    1.163070   5.6471   66.87 -0.2695 -0.0580  0.2115  1013.7018  0.100907 -436.702331 -436.694867 -436.693923 -436.734533  27.632 -1510.611828 -1518.371605 -1526.075533 -1414.427249
46818    gdb_46819                O=C1CCN2CC12C#C       2.61789    1.649150    1.183570   2.5462   76.08 -0.2470 -0.0289  0.2181  1043.6055  0.123723 -400.711195 -400.703328 -400.702384 -400.743514  30.350 -1652.507301 -1661.791924 -1670.681844 -1543.281202
46819    gdb_46820                O=C1CCN2CC12C#N       2.60988    1.666270    1.190760   5.9292   70.51 -0.2692 -0.0483  0.2209  1018.0222  0.113446 -416.815441 -416.807937 -416.806993 -416.847573  28.255 -1569.318433 -1577.941662 -1586.238586 -1466.352364
46820    gdb_46821                O=C1CNC2CC12C#C       2.63336    1.605560    1.163750   2.7666   76.50 -0.2166 -0.0204  0.1962  1052.0166  0.124335 -400.714357 -400.706445 -400.705501 -400.746680  30.684 -1654.491484 -1663.747870 -1672.637790 -1545.267895
46821    gdb_46822                O=C1CNC2CC12C#N       2.62580    1.622670    1.170200   5.2433   71.00 -0.2389 -0.0391  0.1998  1025.8976  0.114154 -416.820538 -416.813012 -416.812068 -416.852674  28.488 -1572.516846 -1581.126270 -1589.423194 -1469.553287
46822    gdb_46823                O=C1COC2CC12C#C       2.65533    1.620210    1.172210   2.2729   72.59 -0.2395 -0.0298  0.2097  1031.2774  0.111148 -420.591132 -420.583276 -420.582332 -420.623536  29.869 -1589.437626 -1597.840599 -1606.137523 -1487.002430
46823    gdb_46824                O=C1COC2CC12C#N       2.64862    1.636970    1.178720   4.7175   67.17 -0.2646 -0.0491  0.2154  1005.4542  0.100935 -436.695941 -436.688469 -436.687525 -436.728141  27.698 -1506.602046 -1514.356802 -1522.060730 -1410.416211
46824    gdb_46825                O=C1NCC2CC12C#C       2.60185    1.644740    1.187750   4.1490   76.00 -0.2410  0.0201  0.2612  1041.3074  0.124987 -400.747440 -400.739547 -400.738603 -400.779730  30.465 -1675.251365 -1684.519673 -1693.409593 -1566.007068
46825    gdb_46826                O=C1NCC2CC12C#N       2.59711    1.662100    1.194760   6.8177   70.48 -0.2626  0.0004  0.2630  1015.2334  0.114845 -416.853478 -416.845979 -416.845035 -416.885555  28.261 -1593.186993 -1601.813359 -1610.110283 -1490.186410
46826    gdb_46827                O=C1NCC2NC12C#C       2.65764    1.657980    1.184070   4.2661   72.89 -0.2360  0.0052  0.2412  1023.5618  0.113476 -416.784996 -416.777236 -416.776292 -416.817180  29.685 -1550.213921 -1558.676508 -1566.973432 -1447.280483
46827    gdb_46828                O=C1NCC2NC12C#N       2.65045    1.675530    1.190920   6.2903   67.43 -0.2590 -0.0169  0.2421   997.9384  0.103178 -432.888523 -432.881134 -432.880190 -432.920515  27.573 -1466.573874 -1474.380086 -1482.084014 -1369.897328
46828    gdb_46829                O=C1NCC2OC12C#C       2.71924    1.663530    1.182680   4.0587   68.97 -0.2478 -0.0117  0.2361  1007.9507  0.100510 -436.664578 -436.656904 -436.655960 -436.696735  28.982 -1486.921481 -1494.549480 -1502.253408 -1390.708664
46829    gdb_46830                O=C1OCC2CC12C#C       2.66862    1.648440    1.197710   4.4948   71.91 -0.2587  0.0018  0.2605  1019.3001  0.112590 -420.622542 -420.614941 -420.613997 -420.654600  29.076 -1609.147684 -1617.710672 -1626.007596 -1506.495369
46830    gdb_46831                O=C1OCC2CC12C#N       2.66374    1.665350    1.204470   6.0841   66.54 -0.2879 -0.0183  0.2696   993.5530  0.102377 -436.726960 -436.719732 -436.718788 -436.758832  26.927 -1526.066747 -1533.974616 -1541.678544 -1429.675090
46831    gdb_46832                O=C1OCC2NC12C#C       2.72977    1.663530    1.193210   5.0419   68.83 -0.2521 -0.0129  0.2392  1001.4284  0.101039 -436.659041 -436.651573 -436.650629 -436.691016  28.287 -1483.446964 -1491.204230 -1498.908158 -1387.119940
46832    gdb_46833                O=C1OCC2NC12C#N       2.72274    1.679920    1.200050   5.7462   63.52 -0.2788 -0.0352  0.2437   976.1604  0.090679 -452.760894 -452.753783 -452.752838 -452.792692  26.218 -1398.756467 -1405.848573 -1412.958878 -1308.695747
46833    gdb_46834                O=C1OCC2OC12C#C       2.79469    1.668860    1.192090   4.2641   64.98 -0.2666 -0.0300  0.2366   985.8436  0.088090 -456.537795 -456.530421 -456.529477 -456.569737  27.563 -1419.634946 -1426.562645 -1433.673577 -1330.024778
46834    gdb_46835                O=C1OCC2OC12C#N       2.79011    1.684110    1.197450   5.6116   59.69 -0.2932 -0.0533  0.2399   961.3258  0.077686 -472.637740 -472.630710 -472.629766 -472.669503  25.554 -1333.747162 -1340.001544 -1346.519480 -1250.402044
46835    gdb_46836                N=C1OCC2CC1C=C2       2.80253    1.820670    1.492690   3.2808   77.14 -0.2468 -0.0025  0.2443   938.0063  0.151476 -401.970154 -401.963287 -401.962342 -402.001327  27.930 -1814.663784 -1826.353022 -1836.428306 -1691.347598
46836    gdb_46837                N=C1OCC2NC1C=C2       2.85446    1.854570    1.511000   2.9530   73.63 -0.2311 -0.0074  0.2237   912.4649  0.139931 -418.006984 -418.000222 -417.999278 -418.038088  27.290 -1689.170769 -1700.036715 -1709.519631 -1572.188659
46837    gdb_46838                N=C1OCC2OC1C=C2       2.88891    1.884790    1.528420   3.2502   69.89 -0.2505 -0.0142  0.2363   892.3833  0.127062 -437.888040 -437.881395 -437.880451 -437.919014  26.611 -1626.803277 -1636.854089 -1645.744009 -1516.477155
46838    gdb_46839                O=C1CCC2CC1C=C2       2.68314    1.753550    1.446770   2.9921   78.76 -0.2231 -0.0173  0.2058   971.7583  0.162623 -385.932152 -385.925118 -385.924174 -385.963459  28.912 -1939.421359 -1951.894982 -1962.563890 -1809.811885
46839    gdb_46840                O=C1CCC2OC1C=C2       2.76333    1.815190    1.472910   3.3653   71.75 -0.2240 -0.0291  0.1950   928.0648  0.138278 -421.851306 -421.844453 -421.843508 -421.882536  27.590 -1752.356533 -1763.166003 -1772.648292 -1635.813679
46840    gdb_46841                O=C1CNC2CC1C=C2       2.71708    1.794180    1.474930   2.4699   75.17 -0.2105 -0.0236  0.1869   942.1452  0.151265 -401.966944 -401.959990 -401.959046 -401.998182  28.406 -1812.649480 -1824.284125 -1834.360037 -1689.374082
46841    gdb_46842                O=C1COC2CC1C=C2       2.74223    1.829770    1.495230   2.5715   71.94 -0.2324 -0.0321  0.2003   918.8693  0.138357 -421.846338 -421.839491 -421.838546 -421.877541  27.553 -1749.239068 -1760.052303 -1769.534592 -1632.679272
46842    gdb_46843                O=C1COC2OC1C=C2       2.83738    1.897700    1.525200   2.6266   64.67 -0.2395 -0.0419  0.1976   874.1720  0.114127 -457.771189 -457.764549 -457.763604 -457.802330  26.094 -1565.749162 -1574.914558 -1583.210855 -1462.265397
46843    gdb_46844                O=C1NCC2CC1C=C2       2.77070    1.804920    1.463550   3.7874   75.63 -0.2267 -0.0001  0.2266   943.2201  0.152093 -402.000010 -401.993140 -401.992195 -402.031094  28.092 -1833.398693 -1845.086048 -1855.161333 -1710.026658
46844    gdb_46845                O=C1NCC2OC1C=C2       2.85469    1.869330    1.498300   3.8872   68.30 -0.2295 -0.0120  0.2175   897.5352  0.127561 -437.917488 -437.910790 -437.909846 -437.948472  26.861 -1645.282162 -1655.299716 -1664.189636 -1534.962315
46845    gdb_46846                O=C1OCC2CC1C=C2       2.80947    1.826920    1.493020   4.4254   71.88 -0.2421 -0.0120  0.2301   919.4566  0.139244 -421.871393 -421.864666 -421.863722 -421.902451  27.041 -1764.961306 -1775.849842 -1785.332758 -1648.310521
46846    gdb_46847                O=C1OCC2NC1C=C2       2.85579    1.864680    1.511890   3.7301   68.28 -0.2286 -0.0176  0.2109   893.7609  0.127692 -437.907606 -437.900982 -437.900038 -437.938604  26.408 -1639.081118 -1649.145108 -1658.035028 -1528.770056
46847    gdb_46848                O=C1OCC2OC1C=C2       2.88777    1.896970    1.529920   4.1482   64.63 -0.2444 -0.0249  0.2196   873.6268  0.114812 -457.788187 -457.781674 -457.780729 -457.819081  25.719 -1576.415560 -1585.660650 -1593.956946 -1472.776801
46848    gdb_46849                N=C1N2CC2CCC1=O       2.59541    1.809860    1.163280   4.3077   74.28 -0.2427 -0.0646  0.1781  1030.8596  0.138010 -418.011064 -418.003630 -418.002686 -418.043079  28.935 -1691.731006 -1702.175266 -1711.658182 -1575.320556
46849    gdb_46850                N=C1N2CC2CNC1=O       2.70732    1.818270    1.182490   5.4025   71.03 -0.2464 -0.0384  0.2079  1002.6661  0.127409 -434.076196 -434.068886 -434.067941 -434.108039  28.211 -1583.997751 -1593.630642 -1602.519934 -1473.856744
46850    gdb_46851                N=C1N2CC2COC1=O       2.74738    1.843770    1.214930   4.7292   67.12 -0.2605 -0.0533  0.2072   972.6732  0.114678 -453.947847 -453.940753 -453.939809 -453.979527  27.095 -1515.728537 -1524.608417 -1532.905341 -1412.222810
46851    gdb_46852                N=C1NCC2CC2C1=O       2.29277    1.853070    1.281820   4.7913   73.73 -0.2327 -0.0476  0.1851  1008.9649  0.138141 -418.001808 -417.994070 -417.993126 -418.034542  29.384 -1685.922783 -1696.176280 -1705.659196 -1569.963512
46852    gdb_46853                N=C1NCC2CN2C1=O       2.69224    1.826090    1.197270   6.4157   72.10 -0.2417 -0.0362  0.2056  1001.0319  0.126670 -434.064909 -434.057493 -434.056549 -434.096766  28.636 -1576.915057 -1586.481431 -1595.371351 -1466.782835
46853    gdb_46854                N=C1NCC2NC2C1=O       2.53302    1.788230    1.235990   6.2268   72.17 -0.2307 -0.0460  0.1847  1002.6482  0.126597 -434.059392 -434.051768 -434.050824 -434.091776  29.058 -1573.453090 -1582.888942 -1591.778862 -1463.651565
46854    gdb_46855                N=C1NCC2OC2C1=O       2.55837    1.807550    1.241910   5.7918   68.45 -0.2399 -0.0585  0.1814   982.4146  0.113715 -453.940796 -453.933248 -453.932304 -453.973193  28.300 -1511.303971 -1519.898962 -1528.195886 -1408.248168
46855    gdb_46856                N=C1OCC2CC2C1=O       2.51218    1.821810    1.261680   5.2733   71.45 -0.2520 -0.0564  0.1956   991.1710  0.125854 -437.897921 -437.890584 -437.889640 -437.929922  28.304 -1633.003694 -1642.620269 -1651.510189 -1523.322023
46856    gdb_46857                N=C1OCC2CN2C1=N       2.57941    1.900740    1.268440   4.4066   72.08 -0.2531 -0.0493  0.2038   975.8404  0.126566 -434.044604 -434.037342 -434.036398 -434.076681  28.019 -1564.173487 -1573.836498 -1582.726418 -1454.179316
46857    gdb_46858                N=C1OCC2CN2C1=O       2.71298    1.855900    1.223040   5.6127   68.19 -0.2612 -0.0485  0.2128   973.4512  0.114301 -453.941611 -453.934469 -453.933525 -453.973315  27.257 -1511.815391 -1520.665150 -1528.962074 -1408.324724
46858    gdb_46859                N=C1OCC2NC2C1=O       2.52850    1.846650    1.271300   5.7197   68.09 -0.2549 -0.0596  0.1953   970.6301  0.114180 -453.934711 -453.927442 -453.926497 -453.966743  27.578 -1507.485578 -1516.255644 -1524.551941 -1404.200735
46859    gdb_46860                N=C1OCC2OC2C1=O       2.55312    1.867210    1.275200   4.9162   64.44 -0.2664 -0.0725  0.1939   951.3870  0.101315 -473.815291 -473.808097 -473.807153 -473.847340  26.809 -1444.819392 -1452.747968 -1460.451896 -1348.282780
46860    gdb_46861                O=C1CCC2CC2C1=O       2.29445    1.792850    1.233840   5.0227   72.76 -0.2291 -0.0622  0.1669  1031.6272  0.136831 -421.852500 -421.844703 -421.843758 -421.885318  29.442 -1753.105779 -1763.322880 -1772.805169 -1637.559409
46861    gdb_46862                O=C1CCC2CN2C1=O       2.59033    1.798710    1.170230   5.6413   69.81 -0.2393 -0.0687  0.1705  1016.5277  0.125263 -437.902986 -437.895532 -437.894588 -437.935167  28.387 -1636.182027 -1645.725184 -1654.615104 -1526.613308
46862    gdb_46863                O=C1CCC2NC2C1=O       2.33641    1.799870    1.256570   5.5729   69.37 -0.2301 -0.0619  0.1682  1006.8769  0.125288 -437.892705 -437.885011 -437.884067 -437.925456  28.684 -1629.730607 -1639.123161 -1648.013082 -1520.519568
46863    gdb_46864                O=C1CCC2OC2C1=O       2.35948    1.818520    1.272360   5.0540   65.94 -0.2397 -0.0731  0.1667   984.3703  0.112493 -457.774390 -457.766795 -457.765851 -457.807059  27.896 -1567.757818 -1576.323943 -1584.620867 -1465.232887
46864    gdb_46865                O=C1CCN2CC2C1=O       2.40080    1.806240    1.221720   3.7793   70.29 -0.2387 -0.0780  0.1607  1008.8786  0.124775 -437.882598 -437.874963 -437.874018 -437.915362  28.573 -1623.388373 -1632.817951 -1641.707244 -1514.185492
46865    gdb_46866                O=C1CNC2CC2C1=O       2.45920    1.767140    1.228760   4.4975   69.57 -0.2248 -0.0764  0.1484  1005.8415  0.125511 -437.889822 -437.882323 -437.881379 -437.922102  28.935 -1627.921498 -1637.436417 -1646.326337 -1518.414903
46866    gdb_46867                O=C1COC2CC2C1=O       2.54483    1.799850    1.158830   4.2681   66.79 -0.2403 -0.0879  0.1524  1007.6067  0.112377 -457.763801 -457.756334 -457.755390 -457.796419  27.996 -1561.113125 -1569.759572 -1578.056496 -1458.556192
46867    gdb_46868                O=C1NCC2CC2C1=O       2.50351    1.778340    1.229940   6.2371   70.28 -0.2373 -0.0532  0.1841  1004.6428  0.126452 -437.926094 -437.918665 -437.917721 -437.958171  28.541 -1650.682505 -1660.241349 -1669.131269 -1541.048525
46868    gdb_46869                O=C1NCC2CN2C1=O       2.69659    1.815860    1.196360   6.6233   66.65 -0.2432 -0.0461  0.1971   985.0365  0.114603 -453.968174 -453.960852 -453.959908 -454.000060  27.720 -1528.483912 -1537.220720 -1545.517644 -1425.107452
46869    gdb_46870                O=C1NCC2NC2C1=O       2.52268    1.802220    1.239110   6.7073   66.86 -0.2374 -0.0564  0.1810   983.7736  0.114762 -453.963827 -453.956443 -453.955499 -453.995978  27.873 -1525.756131 -1534.454033 -1542.750957 -1422.545960
46870    gdb_46871                O=C1NCC2OC2C1=O       2.54689    1.822260    1.244360   5.9795   63.28 -0.2470 -0.0694  0.1775   963.9124  0.101900 -473.844751 -473.837452 -473.836508 -473.876885  27.101 -1463.305807 -1471.168495 -1478.872423 -1366.822534
46871    gdb_46872                O=C1OCC2CC2C1=O       2.50484    1.825760    1.280360   5.9108   66.23 -0.2533 -0.0683  0.1850   969.8745  0.113598 -457.796634 -457.789383 -457.788439 -457.828583  27.507 -1581.716128 -1590.498117 -1598.795041 -1478.739391
46872    gdb_46873                O=C1OCC2CN2C1=O       2.72956    1.845940    1.229850   6.1666   62.74 -0.2608 -0.0619  0.1988   954.9156  0.102092 -473.839981 -473.832942 -473.831998 -473.871623  26.423 -1460.312589 -1468.338430 -1476.042358 -1363.520581
46873    gdb_46874                O=C1OCC2NC2C1=O       2.51852    1.854750    1.294550   6.6759   62.85 -0.2545 -0.0703  0.1842   947.9392  0.101893 -473.833652 -473.826463 -473.825519 -473.865648  26.787 -1456.341085 -1464.272799 -1471.976727 -1359.771215
46874    gdb_46875                O=C1OCC2OC2C1=O       2.54322    1.876140    1.295600   5.6546   59.32 -0.2652 -0.0840  0.1812   929.6771  0.089043 -493.713682 -493.706571 -493.705627 -493.745693  26.003 -1393.329769 -1400.421875 -1407.532807 -1303.506875
46875    gdb_46876                N=C1OCC2CC2C=C1       3.02266    1.543140    1.200120   3.6542   81.94 -0.2331 -0.0310  0.2021  1054.0032  0.150440 -401.950402 -401.943018 -401.942074 -401.982276  29.398 -1802.269226 -1813.634042 -1823.709954 -1679.392924
46876    gdb_46877                N=C1OCC2CN2C=C1       3.58992    1.435130    1.102310   4.3852   80.18 -0.2181 -0.0214  0.1968  1074.8233  0.138638 -417.990783 -417.983573 -417.982629 -418.022424  28.530 -1679.004496 -1689.589318 -1699.072234 -1562.359358
46877    gdb_46878                N=C1OCC2NC2C=C1       2.99298    1.586950    1.228940   4.7330   78.21 -0.2353 -0.0329  0.2023  1024.4962  0.138820 -417.987269 -417.979991 -417.979047 -418.019193  28.602 -1676.799429 -1687.341581 -1696.824497 -1560.331876
46878    gdb_46879                N=C1OCC2OC2C=C1       3.01979    1.614560    1.247170   3.9183   74.13 -0.2464 -0.0451  0.2013   998.1408  0.126033 -437.869700 -437.862518 -437.861574 -437.901578  27.812 -1615.294762 -1625.008602 -1633.898522 -1505.535908
46879    gdb_46880                O=C1CCC2CC2C=C1       2.90227    1.446470    1.089730   3.9587   83.74 -0.2346 -0.0471  0.1875  1127.2919  0.161880 -385.910334 -385.902703 -385.901759 -385.942678  30.270 -1925.730367 -1937.829368 -1948.498276 -1796.771620
46880    gdb_46881                O=C1CCC2CN2C=C1       3.04018    1.466570    1.098310   3.8311   81.43 -0.2276 -0.0445  0.1831  1097.6018  0.149534 -401.945434 -401.937777 -401.936833 -401.977811  29.643 -1799.151762 -1810.345267 -1820.421179 -1676.591096
46881    gdb_46882                O=C1CCC2NC2C=C1       2.93847    1.479810    1.109480   4.6660   79.73 -0.2354 -0.0516  0.1838  1094.8113  0.150424 -401.952571 -401.945066 -401.944122 -401.984847  29.430 -1803.630293 -1814.919180 -1824.995092 -1681.006250
46882    gdb_46883                O=C1CCC2OC2C=C1       2.96759    1.496900    1.121170   3.2474   75.74 -0.2447 -0.0640  0.1807  1069.7864  0.137554 -421.835211 -421.827777 -421.826833 -421.867504  28.705 -1742.256776 -1752.701663 -1762.184579 -1626.380964
46883    gdb_46884                O=C1CCN2CC2C=C1       3.30947    1.386560    1.058030   3.1571   80.33 -0.2364 -0.0552  0.1813  1119.4774  0.149473 -401.944371 -401.936842 -401.935898 -401.976564  29.483 -1798.484720 -1809.758546 -1819.834458 -1675.808593
46884    gdb_46885                O=C1CNC2CC2C=C1       2.94300    1.497350    1.138080   3.8817   81.12 -0.2125 -0.0487  0.1638  1079.8675  0.150317 -401.948791 -401.941279 -401.940335 -401.980935  29.929 -1801.258309 -1812.542804 -1822.618716 -1678.551434
46885    gdb_46886                O=C1COC2CC2C=C1       2.94373    1.543150    1.174780   3.9033   76.72 -0.2339 -0.0553  0.1786  1046.4308  0.137496 -421.823003 -421.815674 -421.814730 -421.854948  28.892 -1734.596146 -1745.106922 -1754.589838 -1618.501961
46886    gdb_46887                O=C1NCC2CC2C=C1       2.92106    1.517820    1.189680   4.3330   79.16 -0.2371 -0.0291  0.2080  1061.2639  0.150973 -401.977301 -401.969822 -401.968878 -402.009228  29.704 -1819.148591 -1830.453793 -1840.529705 -1696.305547
46887    gdb_46888                O=C1NCC2CN2C=C1       3.54707    1.404540    1.079970   5.0379   77.67 -0.2238 -0.0190  0.2048  1085.4085  0.139027 -418.019284 -418.011958 -418.011014 -418.050981  28.891 -1696.889130 -1707.401161 -1716.884077 -1580.279133
46888    gdb_46889                O=C1NCC2NC2C=C1       2.84419    1.591500    1.254000   5.4097   75.22 -0.2344 -0.0264  0.2080  1017.6216  0.139199 -418.015582 -418.008170 -418.007225 -418.047526  29.084 -1694.566092 -1705.024157 -1714.506445 -1578.111089
46889    gdb_46890                O=C1NCC2OC2C=C1       3.39277    1.414160    1.084370   2.2675   71.00 -0.2489 -0.0405  0.2084  1065.3032  0.126430 -437.898280 -437.890969 -437.890025 -437.930126  28.361 -1633.228969 -1642.861860 -1651.751780 -1523.450035
46890    gdb_46891                O=C1OCC2CC2C=C1       2.96963    1.565050    1.237860   4.9479   75.48 -0.2530 -0.0425  0.2105  1021.2327  0.138174 -421.850672 -421.843442 -421.842498 -421.882389  28.500 -1751.958692 -1762.531591 -1772.014507 -1635.721435
46891    gdb_46892                O=C1OCC2CN2C=C1       3.07816    1.578380    1.245700   3.6172   71.88 -0.2530 -0.0487  0.2043   995.0910  0.125782 -437.882212 -437.874974 -437.874030 -437.914103  27.878 -1623.146155 -1632.824854 -1641.714774 -1513.395458
46892    gdb_46893                O=C1OCC2NC2C=C1       2.91385    1.632770    1.288120   6.0360   71.63 -0.2529 -0.0412  0.2117   984.1027  0.126576 -437.887815 -437.880728 -437.879784 -437.919444  27.680 -1626.662088 -1636.435540 -1645.325460 -1516.746984
46893    gdb_46894                O=C1OCC2OC2C=C1       2.93885    1.665430    1.309730   5.4194   67.61 -0.2642 -0.0534  0.2108   957.5613  0.113791 -457.769574 -457.762582 -457.761638 -457.801165  26.882 -1564.735735 -1573.680248 -1581.977172 -1461.534349
46894    gdb_46895                 N=C1CCC2CC2CO1       3.20653    1.356460    1.042750   3.1372   80.29 -0.2510  0.0215  0.2726  1167.4268  0.173811 -403.150156 -403.142307 -403.141363 -403.182571  31.168 -1927.274039 -1940.124169 -1951.386073 -1791.366258
46895    gdb_46896                 N=C1CCC2NC2CO1       3.21833    1.373970    1.050050   3.2871   76.65 -0.2544  0.0195  0.2739  1140.0189  0.162401 -419.191339 -419.183608 -419.182664 -419.223719  30.371 -1804.512571 -1816.547566 -1827.216474 -1674.960200
46896    gdb_46897                 N=C1CCC2OC2CO1       3.23138    1.381370    1.054770   1.5071   72.56 -0.2621  0.0120  0.2740  1117.5753  0.149473 -439.072422 -439.064753 -439.063809 -439.104823  29.688 -1742.162022 -1753.347370 -1763.423282 -1619.360393
46897    gdb_46898                 N=C1CCN2CC2CO1       3.35091    1.379930    1.064260   3.0536   77.47 -0.2402  0.0181  0.2584  1130.5852  0.161915 -419.184790 -419.177140 -419.176196 -419.216962  30.213 -1800.403015 -1812.488838 -1823.157746 -1670.720122
46898    gdb_46899                 N=C1CNC2CC2CO1       3.36922    1.382640    1.064160   3.2564   77.40 -0.2335  0.0265  0.2600  1132.1327  0.162425 -419.190072 -419.182361 -419.181417 -419.222351  30.573 -1803.717517 -1815.765062 -1826.433970 -1674.101768
46899    gdb_46900                 N=C1COC2CC2CO1       3.11555    1.492980    1.175560   2.7332   73.27 -0.2572  0.0182  0.2754  1062.2491  0.149496 -439.067047 -439.059439 -439.058494 -439.099334  29.691 -1738.789161 -1750.012787 -1760.088071 -1615.915996
46900    gdb_46901                 N=C1OCC2CC2CO1       3.48125    1.393770    1.078730   4.7401   73.69 -0.2491  0.0336  0.2828  1107.1913  0.149840 -439.072853 -439.065236 -439.064292 -439.105364  29.559 -1742.432478 -1753.650457 -1763.726369 -1619.699875
46901    gdb_46902                 N=C1OCC2NC2CO1       3.49662    1.411510    1.085780   4.5111   69.97 -0.2537  0.0320  0.2857  1080.2863  0.138384 -455.112844 -455.105349 -455.104405 -455.145259  28.782 -1618.923019 -1629.328374 -1638.811290 -1502.507550
46902    gdb_46903                 N=C1OCC2OC2CO1       3.50391    1.419360    1.090230   2.8137   65.92 -0.2628  0.0224  0.2852  1058.6595  0.125392 -474.992262 -474.984826 -474.983882 -475.024687  28.112 -1555.527668 -1565.081492 -1573.971412 -1445.856037
46903    gdb_46904                 O=C1CCC2CC2CC1       2.90098    1.350440    1.036760   2.9836   82.13 -0.2333 -0.0078  0.2255  1192.8734  0.185017 -387.114504 -387.106442 -387.105498 -387.147179  32.041 -2053.506260 -2067.111910 -2078.966810 -1911.384256
46904    gdb_46905                 O=C1CCC2CC2CN1       3.18398    1.320360    1.021070   3.7290   79.15 -0.2339  0.0324  0.2664  1181.7696  0.174204 -403.179950 -403.172007 -403.171062 -403.212550  31.502 -1945.970042 -1958.761186 -1970.022462 -1810.178350
46905    gdb_46906                 O=C1CCC2CC2CO1       3.21648    1.347930    1.042430   4.4950   75.31 -0.2559  0.0157  0.2716  1150.4913  0.161428 -423.051146 -423.043371 -423.042427 -423.083824  30.372 -1877.415312 -1889.423324 -1900.092232 -1748.410129
46906    gdb_46907                 O=C1CCC2CC2NC1       3.11285    1.347510    1.032180   3.1268   79.28 -0.2197 -0.0079  0.2118  1172.0532  0.173263 -403.152842 -403.144847 -403.143903 -403.185517  31.625 -1928.959528 -1941.718041 -1952.979945 -1793.214899
46907    gdb_46908                 O=C1CCC2CC2OC1       3.16436    1.370970    1.044820   3.0670   75.69 -0.2340 -0.0185  0.2155  1145.9041  0.160345 -423.029422 -423.021558 -423.020614 -423.062093  30.745 -1863.783306 -1875.735470 -1886.404378 -1734.773731
46908    gdb_46909                 O=C1CCC2CN2CC1       3.06369    1.361690    1.047940   2.4641   79.25 -0.2338 -0.0120  0.2219  1160.9120  0.172985 -403.149618 -403.141716 -403.140772 -403.182114  31.178 -1926.936439 -1939.753311 -1951.015215 -1791.079486
46909    gdb_46910                 O=C1CCC2NC2CN1       3.20979    1.333560    1.025210   3.5035   75.55 -0.2369  0.0305  0.2674  1155.1953  0.162867 -419.221706 -419.213893 -419.212949 -419.254247  30.679 -1823.568137 -1835.551676 -1846.220584 -1694.116795
46910    gdb_46911                 O=C1CCC2NC2CO1       3.24344    1.360960    1.046350   4.2132   71.73 -0.2595  0.0130  0.2725  1124.5236  0.150034 -439.092037 -439.084380 -439.083435 -439.124697  29.577 -1754.470611 -1765.663489 -1775.738773 -1631.831507
46911    gdb_46912                 O=C1CCC2OC2CC1       2.94290    1.371060    1.045890   2.3822   74.60 -0.2428 -0.0166  0.2262  1144.2517  0.160777 -423.039267 -423.031402 -423.030458 -423.071900  30.522 -1869.961132 -1881.912669 -1892.581577 -1740.927712
46912    gdb_46913                 O=C1CCC2OC2CN1       3.22919    1.339830    1.028900   1.8328   71.49 -0.2444  0.0225  0.2669  1132.6913  0.149982 -439.103298 -439.095555 -439.094610 -439.135837  29.974 -1761.536990 -1772.675902 -1782.751186 -1638.821957
46913    gdb_46914                 O=C1CCC2OC2CO1       3.26792    1.365070    1.047750   2.6941   67.72 -0.2676  0.0046  0.2722  1103.7257  0.137107 -458.972652 -458.965056 -458.964112 -459.005306  28.897 -1691.826387 -1702.168991 -1711.651907 -1575.921083
46914    gdb_46915                 O=C1CCN2CC2CO1       3.36447    1.371690    1.062210   4.2965   72.45 -0.2480  0.0100  0.2580  1114.2943  0.149482 -439.085678 -439.078080 -439.077136 -439.118102  29.445 -1750.480281 -1761.710182 -1771.786094 -1627.693085
46915    gdb_46916                 O=C1CNC2CC2CO1       3.30426    1.398600    1.085900   4.6281   72.32 -0.2389  0.0180  0.2569  1102.6159  0.150093 -439.092301 -439.084724 -439.083780 -439.124530  29.689 -1754.636273 -1765.879352 -1775.955264 -1631.726713
46916    gdb_46917                 O=C1CNC2CC2NC1       3.18687    1.382870    1.045430   3.1395   76.23 -0.2051 -0.0095  0.1956  1141.6673  0.161381 -419.187003 -419.179076 -419.178131 -419.219600  31.237 -1801.791692 -1813.703695 -1824.371976 -1672.375491
46917    gdb_46918                 O=C1CNC2CC2OC1       3.22245    1.414090    1.064700   3.1186   72.53 -0.2227 -0.0183  0.2044  1111.9793  0.148485 -439.064778 -439.056963 -439.056019 -439.097736  30.305 -1737.365343 -1748.459075 -1758.534987 -1614.913237
46918    gdb_46919                 O=C1COC2CC2CN1       3.30801    1.400030    1.084500   3.5665   72.33 -0.2374  0.0281  0.2655  1103.2318  0.149956 -439.098022 -439.090367 -439.089423 -439.130198  30.055 -1758.226252 -1769.420385 -1779.496297 -1635.283434
46919    gdb_46920                 O=C1COC2CC2CO1       3.32473    1.435230    1.112780   3.9000   68.49 -0.2564  0.0098  0.2661  1069.9575  0.137295 -458.969444 -458.962017 -458.961073 -459.001499  28.808 -1689.813339 -1700.261991 -1709.744907 -1573.532156
46920    gdb_46921                 O=C1COC2CC2OC1       3.18399    1.469800    1.109210   2.1280   68.68 -0.2424 -0.0274  0.2150  1070.8854  0.135750 -458.941609 -458.933959 -458.933015 -458.974461  29.310 -1672.346626 -1682.655343 -1692.138259 -1556.565567
46921    gdb_46922                 O=C1NCC2CC2CN1       3.34642    1.348320    1.045660   4.0330   75.58 -0.2323  0.0561  0.2884  1143.3395  0.163184 -419.238420 -419.230504 -419.229560 -419.270798  31.167 -1834.056322 -1845.975228 -1856.644136 -1704.502697
46922    gdb_46923                 O=C1NCC2CC2CO1       3.37171    1.380770    1.078510   5.2280   71.99 -0.2475  0.0497  0.2972  1107.7205  0.150674 -439.111088 -439.103439 -439.102495 -439.143413  29.752 -1766.425285 -1777.623183 -1787.699095 -1643.575965
46923    gdb_46924                 O=C1NCC2NC2CN1       2.71550    1.590430    1.251290   5.4134   71.82 -0.2304  0.0514  0.2818  1035.3267  0.151370 -435.274342 -435.266312 -435.265368 -435.307319  30.506 -1707.993529 -1718.951719 -1729.027631 -1585.193156
46924    gdb_46925                 O=C1NCC2NC2CO1       3.40346    1.394350    1.082660   4.8442   68.41 -0.2504  0.0506  0.3010  1081.8662  0.139282 -455.151624 -455.144101 -455.143157 -455.183885  28.951 -1643.257818 -1653.645602 -1663.128518 -1526.745712
46925    gdb_46926                 O=C1NCC2OC2CN1       3.38987    1.369520    1.055630   2.0817   67.97 -0.2441  0.0491  0.2933  1093.9752  0.138890 -455.160913 -455.153183 -455.152238 -455.193273  29.665 -1649.086749 -1659.344639 -1668.826928 -1532.636767
46926    gdb_46927                 O=C1NCC2OC2CO1       3.42282    1.400170    1.085950   3.4301   64.48 -0.2582  0.0409  0.2992  1060.6037  0.126333 -475.031615 -475.024157 -475.023213 -475.063884  28.259 -1580.222029 -1589.762049 -1598.651969 -1470.452507
46927    gdb_46928                 O=C1OCC2CC2CO1       3.41257    1.407110    1.102420   5.9195   68.62 -0.2727  0.0377  0.3104  1078.1096  0.137820 -458.981318 -458.973851 -458.972907 -459.013670  28.526 -1697.264380 -1707.687932 -1717.170848 -1581.169568
46928    gdb_46929                 O=C1OCC2NC2CO1       3.44719    1.419970    1.105640   5.4725   65.08 -0.2772  0.0369  0.3141  1053.1319  0.126349 -475.020952 -475.013594 -475.012650 -475.053274  27.762 -1573.530901 -1583.133671 -1592.023591 -1463.794637
46929    gdb_46930                 O=C1OCC2OC2CO1       3.47176    1.423340    1.106230   3.8660   61.20 -0.2863  0.0269  0.3132  1033.6249  0.113341 -494.899835 -494.892527 -494.891583 -494.932208  27.102 -1509.799832 -1518.545425 -1526.842349 -1406.833135
46930    gdb_46931               N=C1COC2CC3C2N13       2.62786    2.098800    1.562960   2.1569   72.31 -0.2484  0.0010  0.2494   886.1244  0.138827 -417.960656 -417.954012 -417.953068 -417.991559  26.988 -1660.099532 -1671.039524 -1680.522440 -1542.991293
46931    gdb_46932               N=C1OCC2CC3C1N23       2.94353    1.862700    1.432410   3.1073   73.09 -0.2420  0.0127  0.2548   925.5029  0.139337 -417.977998 -417.971314 -417.970370 -418.009040  26.935 -1670.981793 -1681.896685 -1691.379601 -1553.960778
46932    gdb_46933               N=C1OCC2CC3C2C13       2.87862    1.835700    1.406870   3.5501   76.77 -0.2463  0.0262  0.2725   951.9651  0.151110 -401.938304 -401.931530 -401.930586 -401.969386  27.725 -1794.677623 -1806.425219 -1816.501131 -1671.304333
46933    gdb_46934               N=C1OCC2CC3C2N13       2.75505    2.031390    1.518170   4.5408   72.75 -0.2382  0.0330  0.2712   897.3469  0.138885 -417.975066 -417.968337 -417.967392 -418.006372  26.879 -1669.141937 -1680.028591 -1689.510879 -1552.286584
46934    gdb_46935               N=C1OCC2CN3C2C13       2.88935    1.898710    1.430910   3.9996   73.26 -0.2459  0.0077  0.2535   922.6040  0.139324 -417.972499 -417.965832 -417.964888 -418.003532  26.907 -1667.531121 -1678.456681 -1687.939597 -1550.504458
46935    gdb_46936               N=C1OCC2OC3C2C13       2.99674    1.870530    1.421940   3.5798   69.64 -0.2414  0.0225  0.2638   910.5920  0.126580 -437.853016 -437.846407 -437.845462 -437.884137  26.334 -1604.825402 -1614.898804 -1623.788097 -1494.591524
46936    gdb_46937               O=C1CCC2CC3C1N23       2.80385    1.794220    1.366160   3.3051   75.19 -0.2395 -0.0225  0.2170   966.7277  0.150505 -401.937294 -401.930433 -401.929489 -401.968517  27.902 -1794.043838 -1805.736841 -1815.812753 -1670.759028
46937    gdb_46938               O=C1CCC2CC3C2C13       2.75020    1.761190    1.337760   3.4592   78.55 -0.2267 -0.0080  0.2187   995.1684  0.162342 -385.897866 -385.890921 -385.889977 -385.929132  28.657 -1917.906585 -1930.436057 -1941.104965 -1788.271383
46938    gdb_46939               O=C1CCC2CC3C2N13       2.55282    2.058770    1.547290   3.9243   74.07 -0.2394  0.0026  0.2419   910.9619  0.150786 -401.945980 -401.939232 -401.938287 -401.976971  27.561 -1799.494382 -1811.258293 -1821.333577 -1676.063989
46939    gdb_46940               O=C1CCC2CN3C2C13       2.75606    1.817780    1.357200   3.7111   75.14 -0.2409 -0.0257  0.2152   967.2813  0.150512 -401.931042 -401.924190 -401.923246 -401.962277  27.868 -1790.120652 -1801.819302 -1811.895214 -1666.843372
46940    gdb_46941               O=C1CCC2OC3C2C13       2.88080    1.803900    1.374690   3.1993   71.38 -0.2303 -0.0115  0.2189   943.3349  0.137985 -421.817607 -421.810898 -421.809954 -421.848673  27.237 -1731.210107 -1742.109939 -1751.592855 -1614.564342
46941    gdb_46942               O=C1CNC2CC3C2C13       2.77909    1.808330    1.366290   3.1074   74.71 -0.2072 -0.0124  0.1948   963.4752  0.151030 -401.934445 -401.927602 -401.926658 -401.965612  28.141 -1792.256065 -1803.960363 -1814.036275 -1668.936114
46942    gdb_46943               O=C1CNC2CC3C2N13       2.60280    2.091720    1.551450   4.2274   71.08 -0.2311 -0.0067  0.2243   888.2595  0.139090 -417.980999 -417.974298 -417.973354 -418.011967  27.190 -1672.864948 -1683.769172 -1693.252088 -1555.797496
46943    gdb_46944               O=C1CNC2CN3C2C13       2.78396    1.867610    1.385070   3.1719   71.26 -0.2204 -0.0308  0.1896   936.1274  0.139102 -417.967296 -417.960525 -417.959581 -417.998466  27.400 -1664.266192 -1675.126490 -1684.609406 -1547.325497
46944    gdb_46945               O=C1COC2CC3C2C13       2.78548    1.855370    1.394210   3.0814   71.27 -0.2301 -0.0205  0.2096   937.3773  0.138018 -421.813968 -421.807215 -421.806270 -421.845126  27.310 -1728.926602 -1739.798823 -1749.281111 -1612.338567
46945    gdb_46946               O=C1COC2CC3C2N13       2.64098    2.105850    1.561840   3.2489   67.53 -0.2480 -0.0166  0.2314   868.9641  0.126245 -437.859554 -437.852923 -437.851979 -437.890595  26.316 -1608.928056 -1618.987653 -1627.877573 -1498.643977
46946    gdb_46947               O=C1COC2CN3C2C13       2.79156    1.917330    1.414000   2.4670   67.81 -0.2454 -0.0396  0.2058   909.8583  0.126176 -437.846049 -437.839394 -437.838449 -437.877175  26.502 -1600.453547 -1610.498083 -1619.387376 -1490.222806
46947    gdb_46948               O=C1NCC2CC3C1N23       2.87808    1.852570    1.409390   3.7889   71.39 -0.2416  0.0178  0.2594   930.9238  0.139814 -418.006355 -417.999598 -417.998654 -418.037427  27.209 -1688.776066 -1699.645150 -1709.128066 -1571.773876
46948    gdb_46949               O=C1NCC2CC3C2C13       2.81622    1.823730    1.382220   4.0716   75.03 -0.2292  0.0302  0.2594   958.1325  0.151613 -401.966822 -401.959981 -401.959037 -401.997947  27.962 -1812.572924 -1824.278477 -1834.354389 -1689.226618
46949    gdb_46950               O=C1NCC2CC3C2N13       2.75012    2.001250    1.488180   4.9352   71.32 -0.2400  0.0360  0.2760   903.3930  0.139762 -418.007736 -418.001076 -418.000132 -418.038720  26.935 -1689.642656 -1700.572608 -1710.055524 -1572.585245
46950    gdb_46951               O=C1NCC2CN3C2C13       2.83390    1.881410    1.403210   4.7255   71.46 -0.2412  0.0110  0.2522   929.8072  0.139813 -418.000309 -417.993567 -417.992623 -418.031402  27.166 -1684.982147 -1695.860643 -1705.343559 -1567.993134
46951    gdb_46952               O=C1NCC2OC3C2C13       2.94472    1.856890    1.403270   4.0245   67.89 -0.2333  0.0262  0.2594   914.2769  0.127155 -437.882951 -437.876307 -437.875363 -437.914014  26.568 -1623.609884 -1633.661323 -1642.551243 -1513.339610
46952    gdb_46953               O=C1OCC2CC3C1N23       2.92781    1.880260    1.445190   3.9411   67.62 -0.2559 -0.0018  0.2541   903.6278  0.127093 -437.878927 -437.872373 -437.871429 -437.909881  26.032 -1621.084788 -1631.192703 -1640.082623 -1510.746115
46953    gdb_46954               O=C1OCC2CC3C2C13       2.86927    1.848780    1.415890   4.8152   71.25 -0.2486  0.0114  0.2600   930.9038  0.138861 -421.839628 -421.832972 -421.832027 -421.870652  26.840 -1745.028483 -1755.961572 -1765.443861 -1628.356362
46954    gdb_46955               O=C1OCC2CC3C2N13       2.79236    2.028890    1.518340   5.5115   67.61 -0.2627  0.0195  0.2823   879.3043  0.126809 -437.879087 -437.872539 -437.871595 -437.910163  25.892 -1621.185189 -1631.296869 -1640.186789 -1510.923073
46955    gdb_46956               O=C1OCC2CN3C2C13       2.88925    1.907440    1.437370   4.7541   67.76 -0.2553 -0.0087  0.2466   902.8252  0.127063 -437.872351 -437.865805 -437.864861 -437.903321  26.030 -1616.958289 -1627.071224 -1635.961144 -1506.629656
46956    gdb_46957               O=C1OCC2OC3C2C13       3.00194    1.876830    1.428320   4.8801   64.25 -0.2517  0.0066  0.2584   890.4943  0.114365 -457.754230 -457.747769 -457.746825 -457.785214  25.425 -1555.107237 -1564.384957 -1572.681881 -1451.524953
46957    gdb_46958                N=C1OCC2CC=CC12       3.12455    1.591880    1.202210   3.2136   77.45 -0.2506  0.0084  0.2590  1037.0927  0.151189 -401.984583 -401.977473 -401.976529 -402.016344  28.035 -1823.718112 -1835.254865 -1845.330777 -1700.770901
46958    gdb_46959                N=C1OCC2CN=CN12       3.14497    1.727860    1.205100   3.3513   70.62 -0.2392  0.0041  0.2434   985.3888  0.128273 -434.094287 -434.087399 -434.086455 -434.126002  26.214 -1595.350016 -1605.247716 -1614.137636 -1485.128688
46959    gdb_46960                N=C1OCC2NC=NC12       3.18049    1.677200    1.241550   5.3669   70.07 -0.2384  0.0092  0.2475   975.7348  0.128105 -434.089627 -434.082631 -434.081687 -434.121579  26.733 -1592.425824 -1602.255753 -1611.145673 -1482.353216
46960    gdb_46961                N=C1OCC2OC=NC12       3.00562    1.800000    1.286970   3.7767   65.99 -0.2636 -0.0002  0.2634   939.4300  0.115750 -453.971554 -453.964799 -453.963855 -454.003393  25.409 -1530.604893 -1539.697498 -1547.994422 -1427.198939
46961    gdb_46962                O=C1CCC2CC=CC12       2.62580    1.723520    1.225350   2.9057   79.41 -0.2237 -0.0155  0.2082  1044.3860  0.161707 -385.939505 -385.932079 -385.931135 -385.971819  29.299 -1944.035432 -1956.263073 -1966.931981 -1815.057860
46962    gdb_46963                O=C1CCC2CC=CN12       2.88446    1.705020    1.135040   3.7430   79.35 -0.2095  0.0009  0.2104  1057.3421  0.150835 -402.008434 -402.001197 -402.000253 -402.040245  28.405 -1838.684829 -1850.141888 -1860.217800 -1715.768993
46963    gdb_46964                O=C1CCC2CN=CN12       2.93321    1.715880    1.155630   3.6709   73.97 -0.2421 -0.0149  0.2271  1027.0092  0.139604 -418.066488 -418.059423 -418.058478 -418.098268  27.149 -1726.510065 -1737.185875 -1746.668164 -1609.952151
46964    gdb_46965                O=C1CCC2OC=NC12       2.86134    1.761970    1.285530   3.5887   67.92 -0.2376 -0.0311  0.2065   960.6660  0.126649 -437.930380 -437.923425 -437.922481 -437.962247  26.594 -1653.372008 -1663.228292 -1672.118212 -1543.606252
46965    gdb_46966                O=C1COC2CC=CC12       3.00577    1.646830    1.209240   2.1512   73.39 -0.2337 -0.0272  0.2065  1014.5316  0.137411 -421.859706 -421.852520 -421.851576 -421.891704  27.788 -1757.627609 -1768.228118 -1777.711034 -1641.566682
46966    gdb_46967                O=C1COC2OC=NC12       2.97249    1.817940    1.307400   2.0551   61.07 -0.2515 -0.0444  0.2071   914.0933  0.102616 -473.852657 -473.845956 -473.845012 -473.884372  24.976 -1468.266894 -1476.504832 -1484.208760 -1371.520693
46967    gdb_46968                O=C1NCC2CC=CC12       3.01775    1.607590    1.189390   3.8027   76.30 -0.2300  0.0115  0.2415  1038.9266  0.151476 -402.010758 -402.003535 -402.002590 -402.042673  28.360 -1840.143160 -1851.609004 -1861.684289 -1717.292585
46968    gdb_46969                O=C1NCC2CC=CN12       2.98750    1.740610    1.175020   4.0178   74.16 -0.2066  0.0201  0.2268  1015.3775  0.139916 -418.064721 -418.057594 -418.056650 -418.096510  27.666 -1725.401256 -1736.038161 -1745.521078 -1608.848990
46969    gdb_46970                O=C1NCC2CN=CN12       3.04857    1.745820    1.193720   4.1324   69.43 -0.2402  0.0057  0.2459   987.1338  0.128779 -434.124512 -434.117578 -434.116634 -434.156200  26.375 -1614.316476 -1624.185310 -1633.075230 -1504.078205
46970    gdb_46971                O=C1NCC2NC=NC12       2.78885    1.846980    1.264350   6.3317   69.03 -0.2233  0.0170  0.2403   961.7311  0.128489 -434.117857 -434.110816 -434.109871 -434.149680  27.063 -1610.140403 -1619.942094 -1628.831386 -1499.986846
46971    gdb_46972                O=C1NCC2OC=NC12       2.92270    1.810710    1.270220   4.7099   64.84 -0.2403  0.0045  0.2448   942.5223  0.116189 -453.999125 -453.992298 -453.991354 -454.030939  25.721 -1547.905943 -1556.953368 -1565.250292 -1444.484302
46972    gdb_46973                O=C1OCC2CC=CC12       3.12032    1.601860    1.206280   4.5101   72.18 -0.2506 -0.0021  0.2485  1015.8212  0.139041 -421.886705 -421.879732 -421.878787 -421.918427  27.072 -1774.569724 -1785.303893 -1794.786182 -1658.335605
46973    gdb_46974                O=C1OCC2CC=CN12       3.05486    1.741540    1.184450   4.8364   70.06 -0.2220  0.0080  0.2299   995.2094  0.127380 -437.940570 -437.933624 -437.932680 -437.972358  26.436 -1659.766325 -1669.628257 -1678.518177 -1549.950995
46974    gdb_46975                O=C1OCC2CN=CN12       3.12255    1.746010    1.204970   3.9980   65.43 -0.2575 -0.0073  0.2501   966.5303  0.116202 -453.998983 -453.992236 -453.991292 -454.030653  25.155 -1547.816837 -1556.914462 -1565.211386 -1444.304835
46975    gdb_46976                O=C1OCC2NC=NC12       3.11169    1.716950    1.249480   6.2910   64.86 -0.2408 -0.0024  0.2384   952.7135  0.115902 -453.991806 -453.984908 -453.983964 -454.023892  25.847 -1543.313205 -1552.316076 -1560.613000 -1440.062246
46976    gdb_46977                O=C1OCC2OC=NC12       2.98743    1.822500    1.289140   4.7311   60.85 -0.2628 -0.0119  0.2509   919.2137  0.103628 -473.873166 -473.866578 -473.865634 -473.904855  24.442 -1481.136476 -1489.445322 -1497.149250 -1384.373960
46977    gdb_46978                 N=C1NCC2COC1O2       2.74117    1.859210    1.470190   4.5681   69.00 -0.2347  0.0251  0.2598   926.8520  0.139919 -455.153580 -455.146644 -455.145700 -455.184890  27.470 -1644.485226 -1655.241358 -1664.724274 -1527.376359
46978    gdb_46979                 N=C1OCC2CC1CO2       2.76070    1.767540    1.438200   2.5279   72.38 -0.2572  0.0270  0.2842   954.5595  0.151208 -439.107019 -439.099900 -439.098956 -439.138805  27.914 -1763.871951 -1775.402429 -1785.478341 -1640.684404
46979    gdb_46980                 N=C1OCC2CCC1C2       2.63879    1.741330    1.423470   3.3026   79.12 -0.2520  0.0311  0.2832   999.4611  0.175442 -403.185766 -403.178465 -403.177521 -403.217550  29.367 -1949.619635 -1962.813639 -1974.075543 -1813.315895
46980    gdb_46981                 N=C1OCC2CCC1N2       2.66798    1.782460    1.444200   3.6246   75.54 -0.2418  0.0298  0.2717   973.3454  0.164147 -419.225350 -419.218173 -419.217229 -419.257058  28.706 -1825.854780 -1838.237415 -1848.906323 -1695.880723
46981    gdb_46982                 N=C1OCC2CCC1O2       2.69228    1.815020    1.453340   3.1853   71.93 -0.2546  0.0205  0.2751   953.1808  0.151198 -439.107854 -439.100727 -439.099783 -439.139621  28.027 -1764.395921 -1775.921379 -1785.997291 -1641.196451
46982    gdb_46983                 N=C1OCC2COC1C2       2.72396    1.797420    1.461030   4.1420   72.46 -0.2526  0.0198  0.2724   950.1789  0.151248 -439.103472 -439.096414 -439.095470 -439.135028  27.873 -1761.646176 -1773.214932 -1783.290844 -1638.314302
46983    gdb_46984                 N=C1OCC2COC1O2       2.78691    1.876410    1.496020   3.9183   65.22 -0.2623  0.0112  0.2735   903.2578  0.127171 -475.028759 -475.021947 -475.021003 -475.060126  26.378 -1578.429864 -1588.375254 -1597.265174 -1468.094329
46984    gdb_46985                 N=C1OCC2OCC1O2       2.84396    1.834420    1.470990   1.7925   65.18 -0.2666  0.0135  0.2800   908.8312  0.127092 -475.031394 -475.024518 -475.023573 -475.062968  26.421 -1580.083350 -1589.988579 -1598.877872 -1469.877709
46985    gdb_46986                 O=C1CCC2CC1CO2       2.63627    1.719250    1.419060   2.0086   73.92 -0.2382 -0.0132  0.2249   980.8149  0.162448 -423.067725 -423.060526 -423.059582 -423.099323  28.835 -1887.818783 -1900.188241 -1910.857149 -1758.135891
46986    gdb_46987                 O=C1CCC2CCC1C2       2.54558    1.675270    1.386620   3.1332   80.64 -0.2297 -0.0056  0.2242  1031.7755  0.186805 -387.145322 -387.137959 -387.137015 -387.176965  30.219 -2072.844832 -2086.889111 -2098.744011 -1930.075239
46987    gdb_46988                 O=C1CCC2CCC1O2       2.60853    1.735300    1.407130   3.4065   73.60 -0.2268 -0.0160  0.2107   988.5240  0.162416 -423.068058 -423.060793 -423.059849 -423.099811  28.984 -1888.027744 -1900.355786 -1911.024694 -1758.442115
46988    gdb_46989                 O=C1CCC2COC1C2       2.65602    1.718750    1.437130   3.6306   73.80 -0.2266 -0.0145  0.2121   978.1538  0.162450 -423.065108 -423.057939 -423.056994 -423.096629  28.840 -1886.176592 -1898.564875 -1909.233156 -1756.445382
46989    gdb_46990                 O=C1CCC2COC1O2       2.72166    1.785930    1.457940   3.8623   66.85 -0.2312 -0.0230  0.2082   935.4448  0.138418 -458.991311 -458.984324 -458.983380 -459.022788  27.361 -1703.535078 -1714.259834 -1723.742750 -1586.891195
46990    gdb_46991                 O=C1CCC2OCC1O2       2.71386    1.780690    1.441920   1.7792   66.91 -0.2393 -0.0259  0.2134   937.7692  0.138141 -458.993066 -458.985995 -458.985051 -459.024750  27.469 -1704.636356 -1715.308402 -1724.791318 -1588.122368
46991    gdb_46992                 O=C1CNC2CCC1C2       2.57712    1.717130    1.406630   3.4630   77.34 -0.2203 -0.0095  0.2108  1003.1645  0.174991 -403.181240 -403.173870 -403.172926 -403.212965  29.869 -1946.779529 -1959.930235 -1971.192139 -1810.438766
46992    gdb_46993                 O=C1CNC2COC1C2       2.68571    1.760610    1.452630   3.6883   70.59 -0.2223 -0.0194  0.2029   951.8878  0.150713 -439.099637 -439.092466 -439.091522 -439.131246  28.460 -1759.239679 -1770.737527 -1780.813439 -1635.941063
46993    gdb_46994                 O=C1COC2CC1CO2       2.69649    1.797940    1.458940   2.0165   66.83 -0.2416 -0.0257  0.2159   929.3298  0.138305 -458.990020 -458.983026 -458.982082 -459.021559  27.373 -1702.724964 -1713.445327 -1722.928243 -1586.119986
46994    gdb_46995                 O=C1COC2CCC1C2       2.58657    1.750860    1.424430   2.9138   73.78 -0.2305 -0.0166  0.2139   980.0356  0.162126 -423.060863 -423.053585 -423.052641 -423.092573  29.089 -1883.512817 -1895.832701 -1906.501609 -1753.900205
46995    gdb_46996                 O=C1COC2CCC1O2       2.73796    1.800820    1.415570   2.1200   66.74 -0.2375 -0.0276  0.2099   942.7454  0.137924 -458.989255 -458.982047 -458.981103 -459.021515  27.625 -1702.244919 -1712.830996 -1722.313912 -1586.092376
46996    gdb_46997                 O=C1COC2COC1C2       2.69775    1.793080    1.471670   2.9184   67.15 -0.2307 -0.0268  0.2039   929.1715  0.137935 -458.978141 -458.971098 -458.970154 -459.009655  27.621 -1695.270784 -1705.960400 -1715.443316 -1578.650119
46997    gdb_46998                 O=C1NCC2CC1CO2       2.71862    1.762120    1.420170   3.0627   71.02 -0.2413  0.0312  0.2725   956.9199  0.151894 -439.136943 -439.129871 -439.128927 -439.168481  28.029 -1782.649530 -1794.209501 -1804.285413 -1659.306361
46998    gdb_46999                 O=C1NCC2CCC1C2       2.58189    1.742200    1.394730   3.8639   77.73 -0.2329  0.0377  0.2706  1004.9702  0.176048 -403.214988 -403.207658 -403.206714 -403.246782  29.502 -1967.956703 -1981.132509 -1992.394413 -1831.659238
46999    gdb_47000                 O=C1NCC2CCC1O2       2.63470    1.820040    1.429690   3.8123   70.50 -0.2318  0.0270  0.2587   956.6331  0.151835 -439.137076 -439.129957 -439.129013 -439.168707  28.169 -1782.732989 -1794.263467 -1804.339379 -1659.448178
47000    gdb_47001                 O=C1NCC2COC1C2       2.67679    1.787180    1.428170   4.8266   70.94 -0.2282  0.0241  0.2522   957.0809  0.151811 -439.131708 -439.124600 -439.123656 -439.163299  28.066 -1779.364520 -1790.901901 -1800.977813 -1656.054609
47001    gdb_47002                 O=C1NCC2COC1O2       2.73269    1.871910    1.467950   4.7518   63.65 -0.2368  0.0147  0.2515   908.2868  0.127763 -475.057036 -475.050197 -475.049252 -475.088378  26.558 -1596.173936 -1606.102383 -1614.991675 -1485.822713
47002    gdb_47003                 O=C1NCC2OCC1O2       2.79595    1.832940    1.453660   2.5951   63.78 -0.2438  0.0188  0.2626   910.5895  0.127685 -475.061126 -475.054260 -475.053316 -475.092550  26.612 -1598.740447 -1608.651952 -1617.541872 -1488.440680
47003    gdb_47004                 O=C1OCC2CC1CO2       2.76338    1.775150    1.439420   3.7261   67.24 -0.2642  0.0112  0.2754   935.4593  0.139012 -459.007858 -459.000902 -458.999958 -459.039440  27.003 -1713.918469 -1724.662678 -1734.145594 -1597.340475
47004    gdb_47005                 O=C1OCC2CCC1C2       2.62417    1.756700    1.418290   4.5519   73.92 -0.2548  0.0188  0.2736   981.9371  0.163172 -423.086959 -423.079739 -423.078795 -423.118817  28.498 -1899.888292 -1912.244571 -1922.913479 -1770.368551
47005    gdb_47006                 O=C1OCC2CCC1N2       2.64610    1.805930    1.444440   4.9453   70.39 -0.2431  0.0166  0.2596   954.0445  0.151878 -439.126277 -439.119213 -439.118268 -439.157965  27.824 -1775.956519 -1787.521510 -1797.596794 -1652.707476
47006    gdb_47007                 O=C1OCC2CCC1O2       2.66336    1.844760    1.455690   4.1297   66.73 -0.2483  0.0072  0.2555   933.1250  0.139020 -459.008265 -459.001291 -459.000347 -459.039879  27.111 -1714.173865 -1724.906779 -1734.389695 -1597.615951
47007    gdb_47008                 O=C1OCC2CNC1C2       2.66346    1.796120    1.448000   4.0890   70.76 -0.2262  0.0112  0.2374   951.2710  0.151804 -439.124970 -439.117870 -439.116926 -439.156623  27.923 -1775.136365 -1786.678765 -1796.754677 -1651.865359
47008    gdb_47009                 O=C1OCC2COC1C2       2.72681    1.800970    1.454420   5.1363   67.22 -0.2469  0.0049  0.2519   933.8427  0.138941 -459.003023 -458.996038 -458.995094 -459.034642  27.049 -1710.884463 -1721.610475 -1731.093391 -1594.329687
47009    gdb_47010                 O=C1OCC2COC1O2       2.77387    1.891700    1.494370   4.6898   60.00 -0.2547 -0.0044  0.2503   885.4550  0.114939 -494.927674 -494.920970 -494.920026 -494.959015  25.507 -1527.269055 -1536.393663 -1544.690587 -1423.654769
47010    gdb_47011                 O=C1OCC2OCC1O2       2.83175    1.853250    1.474760   2.8848   60.07 -0.2626 -0.0022  0.2604   888.9887  0.114870 -494.931167 -494.924445 -494.923501 -494.962593  25.514 -1529.460944 -1538.574257 -1546.871181 -1425.899996
47011    gdb_47012                N=C1OCC2CCC2=C1       3.74211    1.339010    1.033890   3.9855   83.14 -0.2398 -0.0264  0.2135  1141.4829  0.150228 -401.955443 -401.948124 -401.947180 -401.987178  29.049 -1805.432499 -1816.838103 -1826.914015 -1682.468973
47012    gdb_47013                N=C1OCC2CNC2=C1       3.84318    1.361180    1.048350   5.0349   80.30 -0.2115 -0.0066  0.2049  1105.8372  0.139292 -418.003650 -417.996515 -417.995571 -418.035142  28.361 -1687.078654 -1697.710539 -1707.193455 -1570.340017
47013    gdb_47014                N=C1OCC2OCC2=C1       3.95912    1.348640    1.050320   1.8905   75.07 -0.2540 -0.0407  0.2133  1087.6780  0.126252 -437.867352 -437.860286 -437.859341 -437.898909  27.418 -1613.821371 -1623.608001 -1632.497294 -1503.861087
47014    gdb_47015                O=C1CCC2CCC2=C1       3.42135    1.314790    1.003970   4.1205   84.46 -0.2301 -0.0411  0.1890  1179.9375  0.161304 -385.920515 -385.912971 -385.912027 -385.952549  29.989 -1932.119036 -1944.272631 -1954.941539 -1802.965761
47015    gdb_47016                O=C1CCC2CNC2=C1       3.51913    1.335720    1.015080   5.3018   82.18 -0.2168 -0.0180  0.1988  1145.1640  0.150582 -401.972832 -401.965485 -401.964541 -402.004582  29.245 -1816.344253 -1827.732287 -1837.808199 -1693.390140
47016    gdb_47017                O=C1CCC2OCC2=C1       3.62438    1.319790    1.014910   2.1402   76.48 -0.2423 -0.0546  0.1876  1127.7829  0.137361 -421.834263 -421.826981 -421.826037 -421.866098  28.346 -1741.661897 -1752.202166 -1761.685082 -1625.498686
47017    gdb_47018              C1CN2C1=CC(=O)CC2       3.63948    1.330510    1.013790   5.2683   82.48 -0.2122 -0.0228  0.1894  1151.9508  0.150087 -401.974116 -401.966634 -401.965690 -402.006080  29.109 -1817.149975 -1828.453294 -1838.529206 -1694.330148
47018    gdb_47019                O=C1CNC2CCC2=C1       3.51561    1.349950    1.027140   4.2361   81.37 -0.2248 -0.0436  0.1812  1142.9822  0.149882 -401.955480 -401.948058 -401.947113 -401.987379  29.326 -1805.455717 -1816.796687 -1826.871972 -1682.595102
47019    gdb_47020                O=C1CNC2CNC2=C1       3.61821    1.370400    1.036550   5.2055   78.85 -0.2170 -0.0214  0.1956  1109.7846  0.139121 -418.006452 -417.999210 -417.998266 -418.038122  28.574 -1688.836935 -1699.401676 -1708.884592 -1572.209994
47020    gdb_47021                O=C1COC2CCC2=C1       3.57907    1.373410    1.043760   3.7747   77.43 -0.2301 -0.0520  0.1781  1114.4993  0.137092 -421.833317 -421.825997 -421.825053 -421.865162  28.546 -1741.068274 -1751.584697 -1761.067613 -1624.911338
47021    gdb_47022                O=C1COC2CNC2=C1       3.68007    1.394750    1.054120   4.8077   75.02 -0.2216 -0.0298  0.1919  1081.3462  0.126282 -437.883464 -437.876312 -437.875367 -437.915082  27.841 -1623.931796 -1633.664461 -1642.553753 -1514.009790
47022    gdb_47023                O=C1NCC2CCC2=C1       3.65720    1.324390    1.016660   4.5493   80.14 -0.2346 -0.0270  0.2075  1149.0914  0.150593 -401.982298 -401.974888 -401.973944 -402.014104  29.334 -1822.284253 -1833.632754 -1843.708666 -1699.365281
47023    gdb_47024                O=C1NCC2CNC2=C1       3.75732    1.349140    1.033260   5.5342   77.48 -0.2179 -0.0068  0.2111  1111.1424  0.139739 -418.032100 -418.024898 -418.023954 -418.063610  28.596 -1704.931285 -1715.521127 -1725.004043 -1588.203944
47024    gdb_47025                O=C1NCC2OCC2=C1       3.87907    1.331620    1.032990   2.4817   72.20 -0.2467 -0.0405  0.2062  1094.7285  0.126623 -437.895110 -437.887945 -437.887001 -437.926743  27.738 -1631.239766 -1640.964273 -1649.854193 -1521.327172
47025    gdb_47026                O=C1OCC2CCC2=C1       3.76352    1.336080    1.033100   5.4431   76.48 -0.2554 -0.0401  0.2152  1121.2224  0.137937 -421.855368 -421.848166 -421.847221 -421.887061  28.176 -1754.905475 -1765.495944 -1774.978232 -1638.653157
47026    gdb_47027                O=C1OCC2CNC2=C1       3.86667    1.359450    1.048520   6.5115   73.94 -0.2286 -0.0190  0.2097  1084.8143  0.127008 -437.905822 -437.898795 -437.897851 -437.937282  27.491 -1637.961642 -1647.772746 -1656.662666 -1527.940489
47027    gdb_47028                O=C1OCC2OCC2=C1       3.98089    1.345180    1.050020   3.6243   68.64 -0.2656 -0.0550  0.2106  1067.5322  0.113932 -457.766279 -457.759324 -457.758380 -457.797801  26.558 -1562.668092 -1571.635824 -1579.932748 -1459.423409
47028    gdb_47029                 N=C1CC2CCC2CO1       3.54034    1.310510    1.047940   3.4133   79.82 -0.2486  0.0341  0.2827  1165.7656  0.174299 -403.159963 -403.152327 -403.151383 -403.192432  30.240 -1933.428020 -1946.411809 -1957.673713 -1797.554124
47029    gdb_47030                 N=C1CC2COC2CO1       3.65462    1.336160    1.062280   1.6361   72.48 -0.2522  0.0248  0.2770  1111.9771  0.150413 -439.080719 -439.073320 -439.072376 -439.113064  28.553 -1747.368464 -1758.723239 -1768.799151 -1624.531695
47030    gdb_47031                 N=C1CC2OCC2CO1       3.62733    1.346210    1.069780   3.2702   72.71 -0.2527  0.0241  0.2767  1108.8319  0.150461 -439.081779 -439.074433 -439.073489 -439.113927  28.514 -1748.033624 -1759.421657 -1769.497569 -1625.073235
47031    gdb_47032                 N=C1CCC2CCC2O1       3.27708    1.384630    1.088990   3.4177   80.24 -0.2460  0.0335  0.2796  1143.2854  0.173881 -403.163936 -403.156216 -403.155272 -403.196576  30.461 -1935.921113 -1948.852191 -1960.114095 -1800.154521
47032    gdb_47033                 N=C1CCC2OCC2O1       3.10060    1.509890    1.233020   2.4029   72.59 -0.2562  0.0259  0.2820  1035.9469  0.150067 -439.086977 -439.079603 -439.078659 -439.119127  28.677 -1751.295415 -1762.665878 -1772.741790 -1628.336282
47033    gdb_47034                 N=C1CN2CCC2CO1       3.66547    1.356280    1.079200   3.7845   77.18 -0.2198  0.0260  0.2458  1123.9866  0.162266 -419.194250 -419.186731 -419.185787 -419.226376  29.435 -1806.339250 -1818.507277 -1829.176185 -1676.627492
47034    gdb_47035                 N=C1CNC2CCC2O1       3.41677    1.413360    1.118020   3.5069   77.37 -0.2320  0.0314  0.2634  1106.3390  0.162536 -419.201643 -419.194116 -419.193172 -419.233852  29.784 -1810.978424 -1823.141431 -1833.810339 -1681.318749
47035    gdb_47036                 N=C1COC2CCC2O1       3.45570    1.440570    1.138400   3.1248   73.74 -0.2524  0.0226  0.2750  1078.4301  0.149663 -439.080753 -439.073314 -439.072370 -439.112997  28.982 -1747.389799 -1758.719474 -1768.795386 -1624.489652
47036    gdb_47037                 N=C1OCC2CCC2O1       3.05311    1.578150    1.329260   4.3650   72.41 -0.2469  0.0466  0.2935  1005.0875  0.150069 -439.091526 -439.084164 -439.083219 -439.123846  28.676 -1754.149954 -1765.527947 -1775.603231 -1631.297497
47037    gdb_47038                 N=C1OCC2OCC2O1       3.19131    1.589930    1.334320   3.1744   65.56 -0.2552  0.0390  0.2942   963.4376  0.126171 -475.011255 -475.004183 -475.003239 -475.043216  26.951 -1567.445946 -1577.228184 -1586.118104 -1457.483151
47038    gdb_47039                 O=C1CC2CCC2CN1       2.71786    1.523860    1.276700   3.8311   77.92 -0.2348  0.0357  0.2705  1066.3235  0.174234 -403.190184 -403.182359 -403.181415 -403.222954  30.697 -1952.391970 -1965.257159 -1976.519063 -1816.706953
47039    gdb_47040                 O=C1CC2CCC2CO1       2.69491    1.584020    1.335460   4.4370   73.95 -0.2574  0.0166  0.2740  1027.2211  0.161779 -423.063978 -423.056464 -423.055520 -423.096370  29.378 -1885.467507 -1897.639299 -1908.308207 -1756.282857
47040    gdb_47041                 O=C1CC2COC2CN1       3.61021    1.309280    1.038310   2.0861   71.18 -0.2424  0.0282  0.2706  1123.6649  0.150619 -439.109362 -439.101805 -439.100861 -439.141880  29.011 -1765.342204 -1776.597833 -1786.673745 -1642.613994
47041    gdb_47042                 O=C1CC2COC2CO1       3.69262    1.328680    1.059940   3.1268   67.24 -0.2617  0.0076  0.2692  1092.9588  0.138145 -458.981358 -458.974091 -458.973146 -459.013623  27.673 -1697.289481 -1707.838535 -1717.320823 -1581.140075
47042    gdb_47043                 O=C1CC2OCC2CN1       3.57945    1.318410    1.042940   4.0475   71.42 -0.2392  0.0282  0.2674  1122.6041  0.150496 -439.109664 -439.102079 -439.101135 -439.142220  29.082 -1765.531712 -1776.769771 -1786.845683 -1642.827347
47043    gdb_47044                 O=C1CC2OCC2CO1       2.81174    1.621790    1.355300   5.1015   67.32 -0.2569  0.0130  0.2699   979.6409  0.137892 -458.986697 -458.979491 -458.978547 -459.018607  27.676 -1700.639751 -1711.227083 -1720.709999 -1584.267580
47044    gdb_47045                 O=C1CCC2CCC2C1       3.20268    1.295210    1.010340   3.0228   81.55 -0.2318 -0.0079  0.2238  1207.1920  0.184631 -387.118940 -387.110928 -387.109984 -387.152048  31.552 -2056.289890 -2069.926915 -2081.781815 -1914.439598
47045    gdb_47046                 O=C1CCC2CCC2N1       3.35827    1.323210    1.048860   3.9115   79.18 -0.2338  0.0377  0.2715  1164.6234  0.174523 -403.192561 -403.184869 -403.183925 -403.224880  30.623 -1953.883558 -1966.832207 -1978.094111 -1817.915536
47046    gdb_47047                 O=C1CCC2CCC2O1       3.35532    1.368970    1.076840   4.5001   75.09 -0.2560  0.0189  0.2749  1129.4818  0.161622 -423.065755 -423.058190 -423.057246 -423.098113  29.587 -1886.582591 -1898.722380 -1909.391288 -1757.376605
47047    gdb_47048                 O=C1CCC2COC2C1       3.35488    1.309940    1.022910   3.0585   74.42 -0.2375 -0.0176  0.2198  1156.1589  0.160888 -423.041568 -423.033818 -423.032874 -423.074647  29.778 -1871.405030 -1883.428730 -1894.097638 -1742.651479
47048    gdb_47049                 O=C1CCC2OCC2C1       2.79915    1.489880    1.243060   2.6736   73.81 -0.2384 -0.0144  0.2240  1058.4846  0.160792 -423.045116 -423.037405 -423.036461 -423.077865  29.794 -1873.631432 -1885.679605 -1896.348513 -1744.670803
47049    gdb_47050                 O=C1CCC2OCC2N1       3.44694    1.340770    1.055060   2.4772   71.70 -0.2432  0.0280  0.2711  1117.0146  0.150489 -439.112027 -439.104479 -439.103535 -439.144573  28.984 -1767.014516 -1778.275792 -1788.351704 -1644.303876
47050    gdb_47051                 O=C1CCC2OCC2O1       3.09259    1.516070    1.235500   3.1715   67.51 -0.2641  0.0094  0.2734  1015.7820  0.137759 -458.988316 -458.981054 -458.980110 -459.020435  27.810 -1701.655688 -1712.207880 -1721.690796 -1585.414666
47051    gdb_47052                 O=C1CN2CCC2CO1       2.89945    1.590620    1.344520   3.6612   70.92 -0.2199  0.0096  0.2295   997.9263  0.150048 -439.097537 -439.090170 -439.089225 -439.129626  28.555 -1757.921910 -1769.296766 -1779.372051 -1634.924499
47052    gdb_47053                 O=C1CNC2CCC2C1       3.41899    1.310610    1.039370   3.0404   78.78 -0.2234 -0.0100  0.2134  1168.0482  0.173435 -403.158508 -403.150689 -403.149745 -403.191306  30.742 -1932.514994 -1945.383949 -1956.645853 -1796.847549
47053    gdb_47054                 O=C1CNC2CCC2N1       3.49877    1.352320    1.077560   3.9805   76.37 -0.2227  0.0363  0.2590  1126.5631  0.162961 -419.230299 -419.222733 -419.221789 -419.262419  30.060 -1828.960322 -1841.098856 -1851.767764 -1699.244799
47054    gdb_47055                 O=C1CNC2CCC2O1       3.49965    1.397690    1.105700   4.7219   72.26 -0.2375  0.0170  0.2545  1092.3175  0.150235 -439.103343 -439.095953 -439.095009 -439.135393  28.911 -1761.565228 -1772.925651 -1783.001563 -1638.543343
47055    gdb_47056                 O=C1CNC2COC2C1       3.46522    1.347710    1.052720   3.3513   71.60 -0.2329 -0.0191  0.2139  1115.7036  0.149463 -439.079858 -439.072286 -439.071342 -439.112417  29.120 -1746.828179 -1758.074395 -1768.150307 -1624.125696
47056    gdb_47057                 O=C1COC2CCC2C1       3.38199    1.354240    1.056650   2.6056   74.92 -0.2299 -0.0170  0.2129  1137.2586  0.160520 -423.038770 -423.031027 -423.030083 -423.071585  30.030 -1869.649260 -1881.677353 -1892.346261 -1740.730046
47057    gdb_47058                 O=C1COC2CCC2N1       3.54007    1.378770    1.096670   3.7609   72.66 -0.2332  0.0284  0.2616  1098.3555  0.150072 -439.109546 -439.102054 -439.101110 -439.141702  29.286 -1765.457666 -1776.754083 -1786.829995 -1642.502297
47058    gdb_47059                 O=C1COC2CCC2O1       3.54443    1.423980    1.125460   3.9064   68.60 -0.2507  0.0082  0.2590  1064.4820  0.137368 -458.981965 -458.974659 -458.973715 -459.014040  28.116 -1697.670379 -1708.194960 -1717.677876 -1581.401746
47059    gdb_47060                 O=C1COC2COC2C1       3.51419    1.373720    1.072170   2.0705   67.82 -0.2401 -0.0273  0.2128  1086.5695  0.136722 -458.958903 -458.951481 -458.950537 -458.991268  28.270 -1683.198766 -1693.650556 -1703.133472 -1567.112111
47060    gdb_47061                 O=C1NC2CCC2CO1       2.91385    1.562020    1.269390   5.0143   71.41 -0.2477  0.0541  0.3018  1026.0659  0.150940 -439.126291 -439.118907 -439.117963 -439.158622  28.675 -1775.965304 -1787.329492 -1797.405404 -1653.119750
47061    gdb_47062                 O=C1NC2COC2CO1       3.18858    1.537840    1.278400   4.5467   64.38 -0.2601  0.0399  0.3000   982.5065  0.126973 -475.046743 -475.039624 -475.038680 -475.078810  26.966 -1589.714985 -1599.467730 -1608.357650 -1479.818707
47062    gdb_47063                 O=C1NCC2CCC2N1       3.60290    1.330640    1.061590   4.0442   75.47 -0.2329  0.0671  0.3001  1133.9996  0.163503 -419.251017 -419.243404 -419.242460 -419.283198  30.119 -1841.961053 -1854.070094 -1864.739002 -1712.283808
47063    gdb_47064                 O=C1NCC2CCC2O1       3.06622    1.529980    1.266060   4.7935   71.04 -0.2531  0.0463  0.2994  1025.7895  0.150957 -439.125919 -439.118550 -439.117606 -439.158137  28.654 -1775.731871 -1787.105471 -1797.181383 -1652.815408
47064    gdb_47065                 O=C1NCC2OCC2N1       3.71242    1.349540    1.067180   2.2313   67.97 -0.2432  0.0552  0.2984  1086.1946  0.139755 -455.170034 -455.162673 -455.161729 -455.202225  28.255 -1654.810259 -1665.299699 -1674.782615 -1538.254227
47065    gdb_47066                 O=C1NCC2OCC2O1       3.17397    1.551400    1.279580   3.5978   64.24 -0.2602  0.0411  0.3013   980.2158  0.126964 -475.047082 -475.039969 -475.039025 -475.079014  27.032 -1589.927711 -1599.684221 -1608.574141 -1479.946719
47066    gdb_47067                 O=C1OCC2CCC2O1       3.09355    1.568000    1.312570   5.2839   67.37 -0.2772  0.0328  0.3101   991.8738  0.137925 -458.998456 -458.991180 -458.990236 -459.031019  27.661 -1708.018630 -1718.562036 -1728.044952 -1592.056221
47067    gdb_47068                 O=C1OCC2OCC2O1       3.23039    1.580940    1.317000   4.3797   60.65 -0.2751  0.0250  0.3001   950.2964  0.114051 -494.917808 -494.910853 -494.909909 -494.949759  25.928 -1521.078051 -1530.045155 -1538.342079 -1417.846545
47068    gdb_47069                N=C1OCC2CCC=C12       3.12696    1.531570    1.075810   3.3304   81.06 -0.2415 -0.0286  0.2128  1103.8705  0.150914 -401.979687 -401.972481 -401.971537 -402.011367  28.453 -1820.645827 -1832.122340 -1842.198252 -1697.647788
47069    gdb_47070                N=C1OCC2OCC=C12       3.31350    1.553170    1.109990   1.7462   73.81 -0.2509 -0.0390  0.2119  1044.5836  0.126626 -437.892591 -437.885577 -437.884633 -437.924209  26.959 -1629.659071 -1639.478332 -1648.368252 -1519.737064
47070    gdb_47071                O=C1CCC2CCC=C12       2.90386    1.527530    1.052850   3.2483   83.42 -0.2329 -0.0509  0.1820  1137.4170  0.161750 -385.938721 -385.931270 -385.930326 -385.970667  29.524 -1943.543465 -1955.755418 -1966.424326 -1814.334969
47071    gdb_47072                O=C1CCC2CNC=C12       2.96185    1.548500    1.066190   4.6498   82.36 -0.2036 -0.0316  0.1720  1102.8981  0.150927 -401.987680 -401.980350 -401.979406 -402.019470  28.925 -1825.661507 -1837.060208 -1847.136120 -1702.732494
47072    gdb_47073                O=C1CCC2OCC=C12       3.07010    1.548110    1.084400   1.6255   76.28 -0.2435 -0.0603  0.1832  1077.4534  0.137475 -421.853865 -421.846595 -421.845651 -421.885792  28.025 -1753.962329 -1764.510127 -1773.993043 -1637.856848
47073    gdb_47074                O=C1CCN2CCN=C12       3.01805    1.628180    1.094860   4.9405   75.66 -0.2243 -0.0619  0.1624  1071.3595  0.138797 -418.040873 -418.033556 -418.032612 -418.072861  27.724 -1710.436422 -1720.954100 -1730.437016 -1594.009029
47074    gdb_47075                O=C1CNC2CCC=C12       2.98012    1.552530    1.069090   3.2760   80.24 -0.2301 -0.0550  0.1751  1106.7638  0.150295 -401.974422 -401.967066 -401.966122 -402.006313  28.863 -1817.341993 -1828.724378 -1838.800290 -1694.476358
47075    gdb_47076                O=C1CNC2CNC=C12       3.02728    1.579570    1.085960   4.5165   79.10 -0.2076 -0.0340  0.1735  1070.7746  0.139487 -418.023467 -418.016191 -418.015247 -418.055309  28.278 -1699.514000 -1710.057406 -1719.540322 -1582.994991
47076    gdb_47077                O=C1COC2CCC=C12       3.02424    1.568250    1.083320   2.7713   76.36 -0.2371 -0.0617  0.1754  1081.6138  0.137594 -421.852322 -421.845064 -421.844120 -421.884201  28.007 -1752.994082 -1763.549411 -1773.032327 -1636.858482
47077    gdb_47078                O=C1COC2CNC=C12       3.07828    1.597000    1.104660   4.3908   75.07 -0.2147 -0.0386  0.1761  1043.7423  0.126656 -437.901166 -437.893940 -437.892996 -437.933096  27.514 -1635.039960 -1644.726189 -1653.616109 -1525.313737
47078    gdb_47079                O=C1COC2OCC=C12       3.22929    1.587400    1.131060   1.8294   69.03 -0.2465 -0.0681  0.1784  1017.3235  0.113452 -457.770185 -457.763104 -457.762160 -457.802115  26.407 -1565.119143 -1574.007808 -1582.304732 -1462.130483
47079    gdb_47080                O=C1NCC2CCC=C12       3.04692    1.535710    1.067880   3.9641   79.55 -0.2370 -0.0244  0.2126  1105.7094  0.151310 -402.005434 -401.998158 -401.997214 -402.037153  28.696 -1836.802302 -1848.234888 -1858.310800 -1713.828735
47080    gdb_47081                O=C1NCC2CNC=C12       3.11978    1.555410    1.088130   4.8968   77.60 -0.1976 -0.0087  0.1889  1068.6474  0.139611 -418.047865 -418.040408 -418.039464 -418.079813  28.729 -1714.823965 -1725.253792 -1734.736708 -1598.371472
47081    gdb_47082                O=C1NCC2OCC=C12       3.23566    1.554210    1.100380   2.3832   72.39 -0.2479 -0.0345  0.2134  1046.5403  0.127061 -437.919382 -437.912302 -437.911358 -437.951031  27.192 -1646.470664 -1656.248510 -1665.138430 -1536.568111
47082    gdb_47083                O=C1OCC2CCC=C12       3.13905    1.532140    1.078400   4.8890   75.13 -0.2554 -0.0425  0.2129  1083.2378  0.138806 -421.880093 -421.873027 -421.872083 -421.911722  27.468 -1770.420635 -1781.096445 -1790.579361 -1654.128157
47083    gdb_47084                O=C1OCC2CNC=C12       3.21048    1.553140    1.092760   6.0796   73.38 -0.2140 -0.0265  0.1875  1048.4023  0.127745 -437.926596 -437.919628 -437.918684 -437.958109  26.947 -1650.997514 -1660.845641 -1669.735561 -1541.009619
47084    gdb_47085                O=C1OCC2OCC=C12       3.33205    1.552030    1.113140   3.4901   68.01 -0.2611 -0.0530  0.2081  1023.8653  0.114485 -457.792389 -457.785508 -457.784563 -457.823974  25.983 -1579.052352 -1588.066519 -1596.362816 -1475.847202
47085    gdb_47086                 N=C1OCC2CCCC12       2.59000    1.693460    1.191320   3.0478   78.80 -0.2520  0.0304  0.2824  1078.5353  0.174983 -403.191977 -403.184453 -403.183509 -403.224368  29.638 -1953.517093 -1966.571163 -1977.833067 -1817.594251
47086    gdb_47087                 N=C1OCC2CCOC12       2.58167    1.828820    1.289390   4.0184   71.67 -0.2526  0.0166  0.2692   999.6062  0.150934 -439.106757 -439.099365 -439.098421 -439.139830  28.040 -1763.707543 -1775.066711 -1785.142623 -1641.327601
47087    gdb_47088                 N=C1OCC2COCC12       2.71885    1.691970    1.192800   2.9364   71.69 -0.2586  0.0220  0.2806  1033.8282  0.151194 -439.109118 -439.101814 -439.100870 -439.141513  27.930 -1765.189092 -1776.603481 -1786.679393 -1642.383698
47088    gdb_47089                 N=C1OCC2OCCC12       2.57470    1.840070    1.301800   1.7481   71.74 -0.2547  0.0215  0.2762   992.2211  0.150860 -439.114711 -439.107387 -439.106443 -439.147087  28.072 -1768.698750 -1780.100588 -1790.176500 -1645.881433
47089    gdb_47090                 N=C1OCC2OCOC12       2.69360    1.872490    1.322370   2.6793   64.84 -0.2608  0.0049  0.2657   947.0377  0.126816 -475.031823 -475.024706 -475.023762 -475.064250  26.502 -1580.352551 -1590.106551 -1598.996471 -1470.682176
47090    gdb_47091                 O=C1CCC2CCCC12       2.42539    1.690000    1.168570   2.7821   80.89 -0.2327 -0.0137  0.2190  1110.8559  0.185558 -387.146925 -387.139126 -387.138182 -387.179713  30.875 -2073.850729 -2087.621414 -2099.476314 -1931.799634
47091    gdb_47092                 O=C1CCC2CCCN12       2.71257    1.642760    1.100090   4.0053   79.39 -0.2330  0.0359  0.2689  1117.4523  0.174993 -403.216774 -403.209111 -403.208167 -403.249179  29.763 -1969.077434 -1982.044280 -1993.306184 -1833.163377
47092    gdb_47093                 O=C1CCC2CCOC12       2.80171    1.592500    1.256250   4.0247   74.19 -0.2281 -0.0204  0.2078  1042.1692  0.161643 -423.061493 -423.053845 -423.052901 -423.094307  29.306 -1883.908147 -1895.995853 -1906.664761 -1754.988306
47093    gdb_47094                 O=C1CCC2COCC12       2.53935    1.735640    1.269330   3.0408   73.81 -0.2381 -0.0188  0.2193  1028.7353  0.161958 -423.065960 -423.058501 -423.057557 -423.098491  28.971 -1886.711230 -1898.917535 -1909.586443 -1757.613803
47094    gdb_47095                 O=C1CCC2OCCC12       2.46547    1.796830    1.241090   2.2289   74.25 -0.2382 -0.0179  0.2203  1039.3185  0.161613 -423.070970 -423.063369 -423.062424 -423.103742  29.223 -1889.855050 -1901.972249 -1912.640529 -1760.908853
47095    gdb_47096                 O=C1CCC2OCOC12       2.50457    1.870760    1.307280   2.5990   66.83 -0.2362 -0.0361  0.2001   975.1569  0.137215 -458.987670 -458.980098 -458.979154 -459.021401  27.846 -1701.250318 -1711.607981 -1721.090897 -1586.020840
47096    gdb_47097                 O=C1CNC2CCOC12       2.87946    1.630690    1.214830   4.2729   71.52 -0.2296 -0.0285  0.2011  1032.5279  0.149889 -439.101508 -439.093945 -439.093001 -439.134306  28.822 -1760.413749 -1771.665612 -1781.741524 -1637.861241
47097    gdb_47098                 O=C1CNC2COCC12       2.63806    1.672350    1.166140   2.3732   70.06 -0.2266 -0.0262  0.2004  1045.8891  0.150490 -439.101422 -439.093903 -439.092958 -439.134463  28.597 -1760.359783 -1771.639257 -1781.714542 -1637.959760
47098    gdb_47099                 O=C1COC2CCCC12       2.53235    1.711180    1.180710   2.0361   73.94 -0.2418 -0.0249  0.2170  1065.1012  0.161382 -423.065074 -423.057471 -423.056526 -423.097822  29.387 -1886.155257 -1898.271201 -1908.939481 -1757.194000
47099    gdb_47100                 O=C1COC2CCOC12       2.96306    1.632910    1.245870   2.9656   68.09 -0.2364 -0.0361  0.2004  1004.3637  0.137187 -458.981931 -458.974483 -458.973539 -459.014521  27.882 -1697.649043 -1708.084518 -1717.567434 -1581.703578
47100    gdb_47101                 O=C1COC2COCC12       2.62507    1.783820    1.285390   2.1667   67.24 -0.2478 -0.0320  0.2157   983.2783  0.137555 -458.984216 -458.976881 -458.975936 -459.016909  27.533 -1699.082901 -1709.589285 -1719.071573 -1583.202069
47101    gdb_47102                 O=C1COC2OCCC12       2.54008    1.850700    1.295770   1.3290   66.65 -0.2514 -0.0357  0.2157   976.7230  0.137649 -458.994829 -458.987522 -458.986578 -459.027327  27.596 -1705.742654 -1716.266608 -1725.749524 -1589.739458
47102    gdb_47103                 O=C1NCC2CCCC12       2.55903    1.687560    1.169950   3.6871   77.98 -0.2351  0.0377  0.2728  1085.4334  0.175252 -403.218932 -403.211287 -403.210343 -403.251494  29.997 -1970.431598 -1983.409739 -1994.671643 -1834.616060
47103    gdb_47104                 O=C1NCC2CCCN12       2.62197    1.793890    1.217280   4.0325   74.85 -0.2349  0.0648  0.2997  1039.3302  0.164103 -419.273524 -419.266042 -419.265098 -419.305676  29.057 -1856.084398 -1868.275643 -1878.944551 -1726.388956
47104    gdb_47105                 O=C1NCC2CCOC12       2.70737    1.721810    1.239690   5.0563   70.94 -0.2289  0.0242  0.2532  1018.2056  0.151204 -439.133686 -439.126134 -439.125190 -439.167285  28.388 -1780.605733 -1791.864500 -1801.940412 -1658.555860
47105    gdb_47106                 O=C1NCC2COCC12       2.66867    1.694740    1.180070   3.8268   70.80 -0.2439  0.0292  0.2731  1037.0733  0.151588 -439.136183 -439.128811 -439.127867 -439.168503  28.232 -1782.172623 -1793.544341 -1803.620253 -1659.320166
47106    gdb_47107                 O=C1NCC2OCCC12       2.55600    1.823590    1.281650   2.3422   70.94 -0.2434  0.0286  0.2721   997.3425  0.151238 -439.141778 -439.134378 -439.133434 -439.174124  28.398 -1785.683536 -1797.037684 -1807.113596 -1662.847394
47107    gdb_47108                 O=C1NCC2OCOC12       2.64907    1.869290    1.303870   3.7064   63.88 -0.2412  0.0131  0.2544   951.4857  0.127262 -475.058977 -475.051789 -475.050845 -475.091348  26.802 -1597.391930 -1607.101377 -1615.991297 -1487.686415
47108    gdb_47109                 O=C1OCC2CCCC12       2.54948    1.762180    1.258870   4.3043   73.44 -0.2607  0.0141  0.2749  1030.8816  0.162845 -423.095122 -423.087711 -423.086766 -423.127895  28.593 -1905.010647 -1917.247073 -1927.915353 -1776.065078
47109    gdb_47110                 O=C1OCC2CCCN12       2.70379    1.778190    1.219040   4.9982   70.85 -0.2518  0.0532  0.3050  1022.3872  0.151779 -439.151003 -439.143775 -439.142831 -439.183096  27.619 -1791.472307 -1802.934386 -1813.010298 -1668.477405
47110    gdb_47111                 O=C1OCC2CCNC12       2.77473    1.670240    1.225240   5.3910   70.18 -0.2334  0.0087  0.2420  1026.3047  0.151529 -439.128963 -439.121581 -439.120637 -439.161966  28.069 -1777.642008 -1789.007451 -1799.083363 -1655.218140
47111    gdb_47112                 O=C1OCC2CCOC12       2.58432    1.842750    1.292550   4.9570   66.53 -0.2508  0.0014  0.2522   979.7839  0.138867 -459.008400 -459.001180 -459.000236 -459.041150  27.090 -1714.258579 -1724.837126 -1734.320042 -1598.413515
47112    gdb_47113                 O=C1OCC2COCC12       2.81966    1.684520    1.240960   4.4533   66.88 -0.2660  0.0076  0.2735  1000.1696  0.139101 -459.012485 -459.005310 -459.004366 -459.045428  26.811 -1716.821953 -1727.428738 -1736.911654 -1601.097999
47113    gdb_47114                 O=C1OCC2OCCC12       2.61350    1.829410    1.299010   3.1626   66.76 -0.2633  0.0053  0.2687   974.6309  0.138746 -459.016596 -459.009444 -459.008500 -459.048816  27.099 -1719.401643 -1730.022860 -1739.505776 -1603.223999
47114    gdb_47115                 O=C1OCC2OCOC12       2.69316    1.888460    1.326960   3.5755   59.78 -0.2623 -0.0107  0.2516   927.0159  0.114662 -494.932534 -494.925563 -494.924619 -494.964797  25.576 -1530.318748 -1539.275812 -1547.572736 -1427.283026
47115    gdb_47116               N=C1CC(=CCO1)C#C       3.24888    1.193530    0.904500   3.0591   82.20 -0.2434 -0.0348  0.2086  1237.4721  0.124019 -400.735344 -400.727005 -400.726061 -400.769088  30.824 -1667.661016 -1676.649455 -1685.539375 -1559.329117
47116    gdb_47117               N=C1CC(=CCO1)C#N       3.31735    1.180280    0.893340   4.3080   75.94 -0.2725 -0.0581  0.2144  1219.7201  0.113713 -416.839303 -416.831276 -416.830332 -416.873151  28.697 -1584.292053 -1592.587094 -1600.884018 -1482.402789
47117    gdb_47118               N=C1CCN=C(N1)C#N       3.18295    1.265040    0.931860   2.3683   76.51 -0.2626 -0.0643  0.1984  1183.1404  0.115010 -413.024375 -413.016617 -413.015673 -413.056912  28.861 -1539.551288 -1548.014502 -1556.311426 -1436.479170
47118    gdb_47119               N=C1NC(=CCO1)C#C       3.30237    1.263510    0.933580   2.8254   79.84 -0.2166 -0.0328  0.1837  1187.7080  0.113096 -416.796690 -416.788635 -416.787691 -416.829476  30.396 -1557.552012 -1565.829483 -1574.126407 -1454.996333
47119    gdb_47120               N=C1NC(=CCO1)C#N       3.33086    1.260840    0.933300   3.6084   73.79 -0.2387 -0.0570  0.1818  1162.3028  0.102691 -432.898581 -432.890860 -432.889916 -432.931241  28.375 -1472.885360 -1480.483239 -1488.187167 -1376.627989
47120    gdb_47121               C#CC1=CCNC(=O)C1       3.26548    1.166310    0.868460   3.5710   81.31 -0.2399 -0.0276  0.2123  1263.2523  0.124750 -400.767371 -400.759044 -400.758100 -400.800831  30.924 -1687.758247 -1696.754216 -1705.644136 -1579.248135
47121    gdb_47122             C1C=C(CC(=O)N1)C#N       3.28823    1.165680    0.869720   4.8035   74.96 -0.2603 -0.0527  0.2076  1235.2417  0.114487 -416.871937 -416.863983 -416.863039 -416.905207  28.790 -1604.770181 -1613.111031 -1621.407955 -1502.518217
47122    gdb_47123               C#CC1=CCOC(=O)C1       3.38743    1.161090    0.873920   3.9931   77.43 -0.2491 -0.0360  0.2130  1241.4978  0.111726 -420.637535 -420.629246 -420.628302 -420.671866  29.911 -1618.555927 -1626.687188 -1634.984112 -1517.329940
47123    gdb_47124             C1C=C(CC(=O)O1)C#N       3.41043    1.160360    0.875040   3.3666   71.13 -0.2846 -0.0616  0.2230  1213.7313  0.101434 -436.740964 -436.733054 -436.732109 -436.774895  27.809 -1534.854384 -1542.334291 -1550.037591 -1439.754767
47124    gdb_47125               C#CC1=CCCC(=O)C1       3.15916    1.158630    0.883420   2.5494   84.34 -0.2359 -0.0278  0.2081  1275.6554  0.135370 -384.698865 -384.690484 -384.689540 -384.732169  31.672 -1793.374286 -1803.225550 -1812.708466 -1678.388910
47125    gdb_47126             C1CC(=O)CC(=C1)C#N       3.17204    1.158750    0.883640   3.9432   77.75 -0.2583 -0.0511  0.2072  1248.4502  0.125147 -400.804066 -400.796058 -400.795114 -400.837203  29.520 -1710.784689 -1719.980834 -1728.870754 -1602.071893
47126    gdb_47127               C#CC1=CCCC(=O)N1       3.06271    1.246070    0.908930   2.9461   82.01 -0.2202 -0.0330  0.1873  1228.1176  0.124787 -400.772194 -400.764066 -400.763122 -400.804952  31.002 -1690.784722 -1699.905566 -1708.795486 -1581.834100
47127    gdb_47128             C1CC(=O)NC(=C1)C#N       3.08227    1.245490    0.910380   3.5329   75.69 -0.2460 -0.0564  0.1896  1200.9946  0.114443 -416.875009 -416.867230 -416.866286 -416.907616  28.938 -1606.697889 -1615.148553 -1623.445477 -1504.029886
47128    gdb_47129               C#CC1=NCCC(=O)N1       3.15529    1.270790    0.931300   1.4394   76.96 -0.2561 -0.0489  0.2072  1189.1625  0.113298 -416.826223 -416.818310 -416.817366 -416.858847  29.736 -1576.084235 -1584.450812 -1592.747736 -1473.426900
47129    gdb_47130               C#CC1=NCCC(=O)O1       3.19112    1.308860    0.958760   2.0859   72.90 -0.2749 -0.0543  0.2206  1153.2896  0.100365 -436.695949 -436.688181 -436.687237 -436.728549  28.704 -1506.607066 -1514.176079 -1521.880007 -1410.672235
47130    gdb_47131               C1CN=C(OC1=O)C#N       3.20831    1.307440    0.958920   4.6751   66.67 -0.3045 -0.0795  0.2251  1128.8255  0.089857 -452.794892 -452.787450 -452.786506 -452.827322  26.810 -1420.090518 -1426.974919 -1434.085851 -1330.426384
47131    gdb_47132               C#CC1=CCOC(=O)N1       3.31688    1.261720    0.931400   4.3167   74.07 -0.2320 -0.0411  0.1909  1169.5863  0.101102 -436.702239 -436.694372 -436.693427 -436.734925  29.208 -1510.554098 -1518.060988 -1525.764288 -1414.673232
47132    gdb_47133             C1C=C(NC(=O)O1)C#N       3.34294    1.259380    0.931450   3.2791   68.02 -0.2584 -0.0660  0.1924  1144.0595  0.090688 -452.803191 -452.795657 -452.794713 -452.835743  27.196 -1425.298215 -1432.124885 -1439.235817 -1335.710637
47133    gdb_47134               C#CC1=CCNC(=O)N1       3.21573    1.254360    0.910880   3.2562   77.85 -0.2164 -0.0283  0.1880  1202.9146  0.113577 -416.830752 -416.822493 -416.821549 -416.863987  30.650 -1578.926223 -1587.075683 -1595.372607 -1476.652296
47134    gdb_47135             C1C=C(NC(=O)N1)C#N       3.23738    1.253460    0.911710   4.1644   71.76 -0.2411 -0.0527  0.1884  1176.3052  0.103194 -432.933186 -432.925257 -432.924313 -432.966331  28.615 -1494.600309 -1502.067666 -1509.771594 -1398.647280
47135    gdb_47136                N=C1OCC=C1C1CC1       3.33135    1.314700    1.024450   2.7120   82.34 -0.2337 -0.0222  0.2115  1173.6093  0.149463 -401.964604 -401.956846 -401.955902 -401.997078  29.996 -1811.181109 -1822.311236 -1832.387148 -1688.681312
47136    gdb_47137                N=C1OCC=C1C1CN1       3.39448    1.339340    1.037340   3.5554   78.90 -0.2310 -0.0333  0.1978  1137.1527  0.138497 -418.006481 -417.998917 -417.997972 -418.038792  28.871 -1688.855132 -1699.217816 -1708.700104 -1572.630425
47137    gdb_47138                N=C1OCC=C1C1CO1       3.21411    1.265300    0.969320   2.3553   74.02 -0.2469 -0.0336  0.2133  1180.6909  0.125091 -437.883999 -437.876327 -437.875383 -437.916811  28.382 -1624.267513 -1633.673873 -1642.563793 -1515.094753
47138    gdb_47139            C1CC(=O)C(=C1)C2CC2       3.24541    1.286710    1.005480   2.9489   84.61 -0.2366 -0.0381  0.1985  1214.9850  0.160332 -385.923597 -385.915415 -385.914471 -385.956828  31.124 -1934.053019 -1945.806263 -1956.475171 -1805.650872
47139    gdb_47140                O=C1CCC=C1C1CN1       3.30010    1.306850    1.015680   3.8552   81.18 -0.2298 -0.0489  0.1809  1180.6116  0.149377 -401.964670 -401.956686 -401.955742 -401.997701  30.005 -1811.222525 -1822.210835 -1832.286747 -1689.072250
47140    gdb_47141                O=C1CCC=C1C1CO1       3.03216    1.250980    0.949950   2.7190   76.28 -0.2415 -0.0469  0.1946  1222.9835  0.136056 -421.843216 -421.835159 -421.834214 -421.876678  29.464 -1747.279985 -1757.333934 -1766.816223 -1632.137731
47141    gdb_47142              C1CN=C(C1=O)N2CC2       3.04605    1.425350    1.021740   1.5543   76.96 -0.2390 -0.0567  0.1823  1151.1087  0.136863 -418.011582 -418.003567 -418.002622 -418.044828  29.351 -1692.056056 -1702.135733 -1711.618021 -1576.418070
47142    gdb_47143                C1CC1C2=CCNC2=O       3.31508    1.329130    1.031590   3.5213   80.88 -0.2383 -0.0177  0.2207  1168.1829  0.149372 -401.990575 -401.982507 -401.981563 -402.023491  30.659 -1827.478145 -1838.413745 -1848.489657 -1705.255707
47143    gdb_47144                O=C1NCC=C1C1CN1       3.37582    1.351960    1.043300   4.6342   77.50 -0.2286 -0.0292  0.1994  1133.2897  0.138523 -418.032006 -418.024194 -418.023250 -418.064607  29.461 -1704.872300 -1715.079361 -1724.562277 -1588.829570
47144    gdb_47145                O=C1NCC=C1C1CO1       3.34678    1.342010    1.029020   4.6903   73.15 -0.2486 -0.0321  0.2165  1129.6907  0.125281 -437.907897 -437.900081 -437.899137 -437.940709  28.903 -1639.263724 -1648.579722 -1657.469642 -1530.090963
47145    gdb_47146                C1CC1C2=CCOC2=O       3.38838    1.330480    1.039490   4.1348   76.91 -0.2518 -0.0355  0.2163  1146.3910  0.137297 -421.867301 -421.859686 -421.858742 -421.899720  29.014 -1762.393539 -1772.724848 -1782.207764 -1646.596794
47146    gdb_47147                O=C1OCC=C1C1CN1       3.44826    1.352170    1.050240   4.3361   73.60 -0.2412 -0.0468  0.1944  1112.5748  0.126327 -437.907749 -437.900326 -437.899382 -437.940005  27.894 -1639.170852 -1648.733462 -1657.623382 -1529.649196
47147    gdb_47148                O=C1OCC=C1C1CO1       3.25083    1.259980    0.969590   3.4500   68.45 -0.2693 -0.0479  0.2214  1163.9960  0.112942 -457.785352 -457.777832 -457.776887 -457.818112  27.377 -1574.636572 -1583.249760 -1591.546057 -1472.168744
47148    gdb_47149                 N=C1OCC=C1CC#C       3.40717    1.122790    0.853350   2.7171   78.61 -0.2476 -0.0270  0.2206  1288.4198  0.123883 -400.742266 -400.733961 -400.733017 -400.775747  30.785 -1672.004633 -1681.014407 -1689.904327 -1563.507699
47149    gdb_47150                 N=C1OCC=C1CC#N       3.40984    1.130310    0.857890   2.9723   73.65 -0.2613 -0.0419  0.2193  1255.4228  0.113637 -416.849909 -416.841976 -416.841032 -416.883269  28.664 -1590.947413 -1599.301440 -1607.598364 -1488.751925
47150    gdb_47151                 C#CCC1=CCCC1=O       3.16742    1.119670    0.839930   2.9997   81.07 -0.2406 -0.0425  0.1980  1327.3801  0.134823 -384.701453 -384.692748 -384.691804 -384.735717  31.873 -1794.998280 -1804.646231 -1814.129147 -1680.615312
47151    gdb_47152             C1CC(=O)C(=C1)CC#N       3.17222    1.126910    0.844370   3.2936   76.03 -0.2553 -0.0568  0.1984  1294.3327  0.124559 -400.809374 -400.801032 -400.800088 -400.843564  29.769 -1714.115507 -1723.102063 -1731.991983 -1606.063477
47152    gdb_47153                 C#CCC1=CCNC1=O       3.32179    1.127580    0.850590   3.6925   76.87 -0.2465 -0.0228  0.2237  1290.3089  0.123786 -400.767390 -400.758760 -400.757816 -400.801452  31.437 -1687.770169 -1696.576003 -1705.465923 -1579.637818
47153    gdb_47154             C1C=C(C(=O)N1)CC#N       3.32632    1.134790    0.855020   4.0955   71.90 -0.2608 -0.0378  0.2230  1257.4622  0.113564 -416.875280 -416.867043 -416.866099 -416.909181  29.304 -1606.867944 -1615.031208 -1623.328132 -1505.011938
47154    gdb_47155                 C#CCC1=CCOC1=O       3.44548    1.119590    0.853880   4.1026   72.85 -0.2706 -0.0412  0.2294  1270.0353  0.111761 -420.643661 -420.635509 -420.634565 -420.677131  29.752 -1622.400047 -1630.617277 -1638.914201 -1520.633775
47155    gdb_47156             C1C=C(C(=O)O1)CC#N       3.44981    1.126490    0.858190   2.3667   67.96 -0.2870 -0.0565  0.2305  1237.4475  0.101472 -436.750417 -436.742624 -436.741680 -436.783788  27.667 -1540.786226 -1548.339552 -1556.043480 -1445.335205
47156    gdb_47157                N=C1OCC=C2CCC12       2.45066    1.878410    1.133570   2.9771   79.79 -0.2466  0.0007  0.2473  1065.2779  0.149471 -401.948455 -401.940862 -401.939917 -401.980828  29.447 -1801.047466 -1812.281133 -1822.356417 -1678.484291
47157    gdb_47158                N=C1OCC=C2CNC12       2.47363    1.906710    1.138620   3.7024   76.55 -0.2320 -0.0048  0.2272  1042.8121  0.138051 -417.980237 -417.972767 -417.971823 -418.012457  28.732 -1672.386786 -1682.808456 -1692.291372 -1556.104976
47158    gdb_47159                N=C1OCC=C2COC12       2.48250    1.950700    1.169190   4.4740   72.52 -0.2517 -0.0147  0.2370  1010.2407  0.125358 -437.856386 -437.849034 -437.848090 -437.888550  27.827 -1606.940107 -1616.547270 -1625.437190 -1497.360721
47159    gdb_47160                O=C1CCC=C2CCC12       2.28185    1.860010    1.098250   2.5735   81.90 -0.2268 -0.0121  0.2147  1107.6761  0.160329 -385.909996 -385.902122 -385.901177 -385.943223  30.485 -1925.518269 -1937.464785 -1948.133066 -1797.113612
47160    gdb_47161              C1CC(=O)N2CCC2=C1       2.33404    1.940020    1.101830   3.4133   80.34 -0.2083 -0.0014  0.2069  1082.9771  0.150024 -401.986222 -401.978592 -401.977648 -402.018486  29.324 -1824.746599 -1835.957047 -1846.032959 -1702.115025
47161    gdb_47162                O=C1CCC=C2CNC12       2.30100    1.888380    1.104480   3.3599   78.33 -0.2175 -0.0157  0.2019  1083.6895  0.149164 -401.943052 -401.935394 -401.934450 -401.975555  29.690 -1797.657035 -1808.849913 -1818.925825 -1675.175436
47162    gdb_47163                O=C1CCC=C2COC12       2.36173    1.906550    1.147600   4.1669   74.40 -0.2282 -0.0210  0.2072  1045.6673  0.136435 -421.820059 -421.812464 -421.811520 -421.852688  28.789 -1732.748759 -1743.092618 -1752.575534 -1617.083790
47163    gdb_47164                O=C1CCN=C2CCN12       2.37066    1.984930    1.125420   1.8617   75.46 -0.2451 -0.0160  0.2291  1048.7821  0.138662 -418.048681 -418.041251 -418.040307 -418.080789  28.207 -1715.336012 -1725.782782 -1735.265698 -1598.983921
47164    gdb_47165                O=C1CCN=C2NCC12       2.33311    1.978400    1.156620   1.0651   73.91 -0.2328 -0.0268  0.2060  1030.8578  0.138006 -418.020625 -418.013161 -418.012217 -418.052954  28.770 -1697.730620 -1708.156054 -1717.638970 -1581.517208
47165    gdb_47166                O=C1CCN=C2OCC12       2.36306    1.977360    1.163690   2.2386   69.31 -0.2536 -0.0357  0.2180  1011.2604  0.125677 -437.896834 -437.889582 -437.888638 -437.928966  27.580 -1632.321591 -1641.991505 -1650.881425 -1522.722125
47166    gdb_47167                O=C1NCC=C2CCC12       2.39092    1.866720    1.107770   3.4666   78.90 -0.2282  0.0095  0.2377  1078.8828  0.150216 -401.978112 -401.970510 -401.969566 -402.010367  29.546 -1819.657501 -1830.885519 -1840.961431 -1697.020279
47167    gdb_47168                C1CN2C1=CCNC2=O       2.43507    1.992580    1.133270   3.4266   75.77 -0.2079  0.0159  0.2238  1041.2672  0.139084 -418.043692 -418.036171 -418.035227 -418.075787  28.738 -1712.205370 -1722.595036 -1732.077952 -1595.845121
47168    gdb_47169                O=C1NCC=C2CNC12       2.41019    1.904360    1.118670   4.1631   75.43 -0.2195  0.0022  0.2218  1052.8784  0.138884 -418.010453 -418.003012 -418.002068 -418.042460  28.780 -1691.347598 -1701.787465 -1711.270381 -1574.932128
47169    gdb_47170                O=C1NCC=C2COC12       2.41524    1.947370    1.141210   5.1839   71.35 -0.2321 -0.0067  0.2254  1023.7511  0.126110 -437.886257 -437.878903 -437.877959 -437.918271  27.954 -1625.684429 -1635.290337 -1644.180257 -1516.010916
47170    gdb_47171                O=C1OCC=C2CCC12       2.45948    1.885670    1.136110   4.2204   74.80 -0.2463 -0.0061  0.2402  1046.0303  0.137355 -421.849960 -421.842552 -421.841608 -421.882090  28.479 -1751.511906 -1761.973108 -1771.456024 -1635.533810
47171    gdb_47172                C1CN2C1=CCOC2=O       2.51089    2.012420    1.164930   4.6461   71.81 -0.2241  0.0022  0.2263  1007.2308  0.126522 -437.916369 -437.909181 -437.908236 -437.948132  27.406 -1644.579980 -1654.290054 -1663.179347 -1534.748962
47172    gdb_47173                O=C1OCC=C2CNC12       2.48306    1.917310    1.145650   5.0047   71.43 -0.2338 -0.0121  0.2217  1021.4511  0.125983 -437.881856 -437.874590 -437.873646 -437.913775  27.749 -1622.922762 -1632.583890 -1641.473810 -1513.189635
47173    gdb_47174                O=C1OCC=C2COC12       2.49362    1.960610    1.174480   5.3382   67.42 -0.2497 -0.0226  0.2271   990.1872  0.113232 -457.757544 -457.750383 -457.749439 -457.789435  26.875 -1557.186801 -1566.025266 -1574.322190 -1454.173669
47174    gdb_47175               N=C1CC(=O)C=CCO1       2.45306    1.619380    1.088540   4.0177   73.87 -0.2535 -0.0641  0.1894  1084.3263  0.124834 -437.906592 -437.898715 -437.897771 -437.939824  29.131 -1638.444824 -1647.722545 -1656.612465 -1529.535617
47175    gdb_47176               N=C1CCC=CC(=O)N1       2.24240    1.700750    1.010340   2.4292   79.18 -0.2545 -0.0538  0.2007  1139.2005  0.138915 -418.061007 -418.053215 -418.052270 -418.093813  29.625 -1723.070688 -1733.290300 -1742.772588 -1607.156598
47176    gdb_47177               N=C1CCC=CC(=O)O1       2.29261    1.788400    1.188930   3.5932   72.30 -0.2742 -0.0542  0.2200  1037.5850  0.125267 -437.928965 -437.921219 -437.920275 -437.961717  29.050 -1652.484083 -1661.844007 -1670.733927 -1543.273672
47177    gdb_47178               N=C1CNC=CC(=O)N1       2.30286    1.737550    1.032490   3.8818   76.83 -0.2256 -0.0328  0.1928  1101.1582  0.127788 -434.114290 -434.106527 -434.105583 -434.146741  29.494 -1607.902079 -1617.250708 -1626.140628 -1498.142597
47178    gdb_47179               N=C1CNC=CC(=O)O1       2.32670    1.790720    1.091410   5.3638   72.22 -0.2322 -0.0373  0.1949  1054.1448  0.114173 -453.987130 -453.979175 -453.978231 -454.020253  28.984 -1540.378973 -1548.718567 -1557.015491 -1437.778741
47179    gdb_47180               N=C1NC(=O)C=CCO1       2.41986    1.753720    1.068550   4.2760   71.24 -0.2542 -0.0620  0.1922  1062.5501  0.115000 -453.988225 -453.980760 -453.979816 -454.020650  28.022 -1541.066095 -1549.713169 -1558.010093 -1438.027862
47180    gdb_47181               N=C1NC(=O)CCC=C1       2.23652    1.706700    1.010630   2.0800   79.75 -0.2518 -0.0468  0.2049  1138.9025  0.138935 -418.061484 -418.053698 -418.052754 -418.094242  29.636 -1723.370010 -1733.593386 -1743.076302 -1607.425799
47181    gdb_47182               N=C1NC(=O)CNC=C1       2.27612    1.758130    1.029540   5.2690   77.51 -0.2165 -0.0309  0.1855  1103.3281  0.127955 -434.114004 -434.106270 -434.105326 -434.146466  29.409 -1607.722611 -1617.089438 -1625.979358 -1497.970032
47182    gdb_47183               N=C1NC(=O)NCC=C1       2.31734    1.743060    1.027570   3.1698   75.53 -0.2493 -0.0436  0.2057  1104.9331  0.127968 -434.118387 -434.110677 -434.109733 -434.151067  29.073 -1610.472983 -1619.854870 -1628.744790 -1500.857201
47183    gdb_47184               N=C1NC(=O)OCC=C1       2.40760    1.757360    1.062340   2.8561   71.61 -0.2609 -0.0561  0.2048  1065.6931  0.115132 -453.990041 -453.982576 -453.981631 -454.022527  27.916 -1542.205651 -1550.852725 -1559.149022 -1439.205697
47184    gdb_47185               N=C1NCC=CC(=O)N1       2.34451    1.730520    1.031160   3.2061   75.17 -0.2356 -0.0531  0.1825  1102.4827  0.127657 -434.111663 -434.103936 -434.102992 -434.144317  29.276 -1606.253613 -1615.624832 -1624.514752 -1496.621515
47185    gdb_47186               N=C1OC(=O)CCC=C1       2.25539    1.780950    1.087760   3.5176   74.86 -0.2663 -0.0519  0.2144  1080.1945  0.125597 -437.933744 -437.926040 -437.925096 -437.966578  28.830 -1655.482949 -1664.869228 -1673.759148 -1546.323993
47186    gdb_47187               N=C1OC(=O)CNC=C1       2.30026    1.831260    1.097420   4.8823   72.85 -0.2210 -0.0316  0.1894  1048.6752  0.114047 -453.983364 -453.975495 -453.974551 -454.016154  29.053 -1538.015774 -1546.409334 -1554.706258 -1435.206582
47187    gdb_47188               N=C1OC(=O)NCC=C1       2.25537    1.924280    1.112540   4.8089   70.76 -0.2668 -0.0518  0.2150  1038.3224  0.114214 -453.990118 -453.982319 -453.981375 -454.023627  28.626 -1542.253970 -1550.691456 -1558.988380 -1439.895957
47188    gdb_47189               N=C1OC(=O)OCC=C1       2.34687    1.926630    1.147250   4.0887   67.02 -0.2801 -0.0660  0.2140  1003.7381  0.101726 -473.860744 -473.853359 -473.852414 -473.893383  27.151 -1473.341559 -1481.150281 -1488.853581 -1377.175177
47189    gdb_47190             C1C=CC(=O)CC(=O)N1       2.18440    1.770410    1.063440   5.7946   72.56 -0.2450 -0.0657  0.1793  1088.5005  0.125645 -437.940912 -437.933018 -437.932074 -437.973904  29.477 -1659.980933 -1669.247986 -1678.137906 -1550.921124
47190    gdb_47191             C1C=CC(=O)CC(=O)O1       2.53230    1.648700    1.149150   2.8293   69.15 -0.2601 -0.0696  0.1905  1034.2691  0.112571 -457.805863 -457.798197 -457.797253 -457.838717  28.227 -1587.507409 -1596.028981 -1604.325905 -1485.098567
47191    gdb_47192             C1CC(=O)CC(=O)C=C1       2.29224    1.587180    1.045990   3.7922   76.53 -0.2427 -0.0637  0.1790  1131.5469  0.136502 -421.872908 -421.864822 -421.863878 -421.906896  29.904 -1765.911982 -1775.947734 -1785.430650 -1651.099798
47192    gdb_47193             C1CC(=O)NC(=O)C=C1       2.24315    1.709670    1.008240   4.0081   73.66 -0.2567 -0.0614  0.1952  1120.6018  0.126625 -437.963122 -437.955449 -437.954505 -437.995853  28.714 -1673.917908 -1683.323640 -1692.213560 -1564.694319
47193    gdb_47194               O=C1CNC=CC(=O)N1       2.29536    1.750430    1.031710   5.2964   71.58 -0.2304 -0.0419  0.1885  1082.3243  0.115486 -454.015523 -454.007888 -454.006944 -454.047935  28.553 -1558.195836 -1566.736233 -1575.033157 -1455.149445
47194    gdb_47195             C1C=CC(=O)NC(=O)O1       2.42886    1.753590    1.069920   4.1324   65.72 -0.2733 -0.0712  0.2022  1043.1425  0.102882 -473.891820 -473.884518 -473.883574 -473.924092  26.974 -1492.842028 -1500.702834 -1508.406762 -1396.445351
47195    gdb_47196             C1C=CC(=O)NC(=O)N1       2.34061    1.739410    1.036770   4.8829   69.41 -0.2567 -0.0580  0.1987  1080.6764  0.115584 -454.020589 -454.012987 -454.012043 -454.053203  28.237 -1561.374796 -1569.935902 -1578.232826 -1458.455163
47196    gdb_47197                N=C1OCC=CC11CC1       2.63144    1.747940    1.153860   2.7440   81.05 -0.2352  0.0128  0.2480  1066.2044  0.149052 -401.955780 -401.947877 -401.946933 -401.989003  30.321 -1805.643970 -1816.683108 -1826.759020 -1683.614177
47197    gdb_47198                N=C1OCC=CC11CN1       2.65904    1.776440    1.180920   2.9685   76.87 -0.2369  0.0004  0.2373  1032.5197  0.138088 -417.998389 -417.990768 -417.989823 -418.030895  29.260 -1683.777329 -1694.104245 -1703.586534 -1567.674987
47198    gdb_47199                N=C1OCC=CC11CO1       2.67965    1.776840    1.161000   3.8446   73.73 -0.2531 -0.0111  0.2421  1026.5809  0.124816 -437.872444 -437.864794 -437.863850 -437.905450  28.717 -1617.016647 -1626.436812 -1635.326732 -1507.965623
47199    gdb_47200            C1CC(=O)C2(CC2)C=C1       2.57712    1.680360    1.140320   2.4892   82.84 -0.2342 -0.0129  0.2214  1097.3811  0.160629 -385.920669 -385.912806 -385.911861 -385.953084  31.068 -1932.215673 -1944.169092 -1954.837372 -1803.301479
47200    gdb_47201                O=C1CCC=CC11CN1       2.63149    1.687710    1.155530   2.6494   79.22 -0.2403 -0.0246  0.2157  1070.2126  0.149591 -401.962065 -401.954392 -401.953447 -401.994236  29.997 -1809.587864 -1820.771329 -1830.846614 -1686.897932
47201    gdb_47202                O=C1CCC=CC11CO1       2.62164    1.701120    1.147680   3.7958   75.58 -0.2422 -0.0291  0.2131  1058.8788  0.136366 -421.836065 -421.828397 -421.827453 -421.868438  29.489 -1742.792668 -1753.090719 -1762.573635 -1626.967057
47202    gdb_47203              C1CC12C(=O)CNC=N2       2.64322    1.776740    1.171430   3.1109   76.23 -0.2182 -0.0213  0.1970  1034.8150  0.137491 -418.026724 -418.018881 -418.017937 -418.059479  29.926 -1701.557797 -1711.745406 -1721.228322 -1585.611704
47203    gdb_47204              C1CC12C(=O)COC=N2       2.68847    1.760860    1.170580   0.9921   71.79 -0.2410 -0.0325  0.2085  1018.9776  0.124882 -437.901323 -437.893644 -437.892700 -437.934346  28.649 -1635.138479 -1644.540447 -1653.430367 -1526.098123
47204    gdb_47205                C1CC12C=CCNC2=O       2.64694    1.723760    1.144310   3.2996   80.27 -0.2329  0.0147  0.2476  1070.8554  0.149977 -401.989072 -401.981298 -401.980354 -402.021503  30.305 -1826.534999 -1837.655086 -1847.730998 -1704.008220
47205    gdb_47206                O=C1NCC=CC11CN1       2.69401    1.741500    1.156650   3.6193   76.38 -0.2385  0.0061  0.2446  1043.3428  0.138991 -418.030903 -418.023350 -418.022406 -418.063060  29.233 -1704.180157 -1714.549743 -1724.032659 -1587.858814
47206    gdb_47207                O=C1NCC=CC11CO1       2.68491    1.756110    1.149580   4.5645   72.97 -0.2448 -0.0076  0.2372  1031.8857  0.125746 -437.905394 -437.897857 -437.896913 -437.937709  28.717 -1637.693068 -1647.184142 -1656.074062 -1528.208436
47207    gdb_47208                C1CC12C=CCOC2=O       2.66935    1.753210    1.161370   4.0007   76.25 -0.2445  0.0058  0.2503  1045.5057  0.136945 -421.859317 -421.851606 -421.850662 -421.892093  29.354 -1757.383508 -1767.654575 -1777.137491 -1641.810783
47208    gdb_47209                O=C1OCC=CC11CN1       2.70261    1.777800    1.180940   3.5374   72.31 -0.2493 -0.0057  0.2437  1015.3450  0.125942 -437.900361 -437.892900 -437.891955 -437.932670  28.290 -1634.534816 -1644.073580 -1652.962872 -1525.046418
47209    gdb_47210                O=C1OCC=CC11CO1       2.71358    1.784190    1.166900   4.7421   69.07 -0.2617 -0.0185  0.2432  1006.6369  0.112689 -457.774638 -457.767174 -457.766230 -457.807207  27.773 -1567.913440 -1576.561769 -1584.858693 -1465.325759
47210    gdb_47211                 N=C1OCC=CC1C#C       2.09178    1.770140    1.282730   3.2348   76.92 -0.2552 -0.0075  0.2477  1036.9191  0.124198 -400.720808 -400.712568 -400.711624 -400.754191  30.633 -1658.539545 -1667.590107 -1676.480027 -1549.981115
47211    gdb_47212                 N=C1OCC=CC1C#N       2.11242    1.778290    1.275620   4.7951   71.98 -0.2736 -0.0256  0.2480  1016.3615  0.113845 -416.827546 -416.819623 -416.818678 -416.861074  28.552 -1576.914429 -1585.274732 -1593.571028 -1474.824363
47212    gdb_47213                 O=C1CCC=CC1C#C       1.99891    1.742920    1.260380   2.7873   78.85 -0.2377 -0.0223  0.2153  1067.3364  0.135239 -384.682410 -384.673971 -384.673026 -384.716209  31.670 -1783.048626 -1792.863494 -1802.345783 -1668.373866
47213    gdb_47214                 O=C1CCC=CC1C#N       2.75699    1.454890    1.030560   6.0484   74.75 -0.2617 -0.0365  0.2253  1125.0317  0.125113 -400.791826 -400.783869 -400.782925 -400.824944  29.410 -1703.103979 -1712.332126 -1721.222046 -1594.379260
47214    gdb_47215                 O=C1CNC=NC1C#C       2.07668    1.784360    1.316330   4.1598   72.42 -0.2288 -0.0328  0.1961  1007.3580  0.112572 -416.788099 -416.779769 -416.778825 -416.821595  30.297 -1552.161082 -1560.265988 -1568.562912 -1450.050935
47215    gdb_47216                 O=C1CNC=NC1C#N       2.08341    1.804480    1.320390   5.3938   67.37 -0.2486 -0.0534  0.1951   983.6532  0.102202 -432.894132 -432.886152 -432.885208 -432.927547  28.234 -1470.093572 -1477.528926 -1485.232854 -1374.309971
47216    gdb_47217                 O=C1COC=NC1C#C       2.19653    1.719230    1.268460   2.0242   68.47 -0.2447 -0.0461  0.1986  1004.5881  0.100047 -436.661106 -436.652991 -436.652046 -436.695048  28.880 -1484.742770 -1492.094038 -1499.797338 -1389.650056
47217    gdb_47218                 O=C1NCC=CC1C#C       2.43220    1.575710    1.087600   3.9361   77.16 -0.2428  0.0025  0.2453  1105.7292  0.124843 -400.752653 -400.744391 -400.743447 -400.786274  30.710 -1678.522569 -1687.559326 -1696.449246 -1570.113487
47218    gdb_47219                 O=C1NCC=CC1C#N       2.47467    1.579660    1.083110   6.5105   71.93 -0.2650 -0.0165  0.2485  1082.5396  0.114589 -416.859719 -416.851836 -416.850892 -416.893169  28.607 -1597.103276 -1605.488679 -1613.785603 -1494.964264
47219    gdb_47220                 O=C1OCC=CC1C#C       2.16291    1.738540    1.239540   4.2473   72.29 -0.2589 -0.0118  0.2471  1032.2769  0.111929 -420.622181 -420.614036 -420.613092 -420.655947  29.727 -1608.921153 -1617.142776 -1625.439700 -1507.340624
47220    gdb_47221                 O=C1OCC=CC1C#N       2.24204    1.712020    1.201700   5.5343   67.58 -0.2836 -0.0303  0.2533  1021.8947  0.101618 -436.727641 -436.719842 -436.718898 -436.761510  27.634 -1526.494081 -1534.043642 -1541.747570 -1431.355559
47221    gdb_47222                N=C1OCC=CC2CC12       2.40771    1.803920    1.237460   3.2260   79.50 -0.2410 -0.0097  0.2312  1037.6070  0.150217 -401.939461 -401.931920 -401.930976 -401.971576  29.744 -1795.403650 -1806.669947 -1816.745859 -1672.678578
47222    gdb_47223                N=C1OCC=CC2CN12       2.26895    2.168190    1.296580   3.2554   75.79 -0.2360  0.0025  0.2385   977.8195  0.138014 -417.985059 -417.977735 -417.976791 -418.016808  28.632 -1675.412634 -1685.925920 -1695.408836 -1558.835267
47223    gdb_47224                N=C1OCC=CC2NC12       2.48790    1.823570    1.287600   2.8634   75.70 -0.2412 -0.0157  0.2255   999.2060  0.138844 -417.983505 -417.976188 -417.975244 -418.015273  28.867 -1674.437485 -1684.955164 -1694.438080 -1557.872041
47224    gdb_47225                N=C1OCC=CC2OC12       2.53909    1.840450    1.308510   2.8891   72.04 -0.2523 -0.0291  0.2232   974.2070  0.126063 -437.866616 -437.859421 -437.858477 -437.898288  28.057 -1613.359524 -1623.065206 -1631.955126 -1503.471403
47225    gdb_47226                O=C1CCC=CC2CC12       2.11441    1.990230    1.219340   2.6091   81.43 -0.2367 -0.0146  0.2221  1058.7648  0.161171 -385.905345 -385.897591 -385.896647 -385.937768  30.447 -1922.599725 -1934.621542 -1945.290450 -1793.690551
47226    gdb_47227                O=C1CCC=CC2CN12       2.18740    2.065580    1.245700   3.3228   78.52 -0.2416  0.0060  0.2476  1021.5842  0.150030 -401.963539 -401.956062 -401.955118 -401.995430  29.274 -1810.512812 -1821.819269 -1831.895181 -1687.647177
47227    gdb_47228                O=C1CCC=CC2NC12       2.29329    1.787760    1.285020   2.5948   77.40 -0.2324 -0.0215  0.2109  1029.6011  0.149848 -401.946626 -401.939028 -401.938084 -401.978949  29.834 -1799.899752 -1811.130281 -1821.206193 -1677.305202
47228    gdb_47229                O=C1CCC=CC2OC12       2.33731    1.806550    1.306870   2.2251   73.60 -0.2473 -0.0341  0.2132  1003.7969  0.137025 -421.829583 -421.822114 -421.821170 -421.861704  29.041 -1738.725155 -1749.148080 -1758.630996 -1622.741412
47229    gdb_47230                O=C1COC=NC2CC12       2.52037    1.811970    1.263090   1.5048   70.54 -0.2469 -0.0323  0.2146   983.9053  0.125373 -437.883628 -437.876161 -437.875217 -437.915911  28.327 -1624.034708 -1633.569707 -1642.459627 -1514.529995
47230    gdb_47231                O=C1NCC=CC2CC12       2.38765    1.767420    1.216640   3.6491   77.60 -0.2342 -0.0021  0.2320  1046.3127  0.150645 -401.969711 -401.962035 -401.961091 -402.001930  30.102 -1814.385798 -1825.567381 -1835.643293 -1691.725986
47231    gdb_47232                O=C1NCC=CC2CN12       2.35840    2.041410    1.263590   4.0795   73.59 -0.2367 -0.0114  0.2254   987.6101  0.138805 -418.017277 -418.009907 -418.008963 -418.048951  28.965 -1695.629719 -1706.114140 -1715.597056 -1579.005289
47232    gdb_47233                O=C1NCC=CC2NC12       2.45326    1.793370    1.278850   3.2048   73.85 -0.2347 -0.0083  0.2264  1003.6884  0.139341 -418.012544 -418.005152 -418.004208 -418.044297  29.190 -1692.659719 -1703.130335 -1712.613251 -1576.084862
47233    gdb_47234                O=C1NCC=CC2OC12       2.49450    1.815230    1.307250   3.4155   70.09 -0.2480 -0.0222  0.2258   976.3448  0.126581 -437.895498 -437.888243 -437.887299 -437.927107  28.364 -1631.483239 -1641.151271 -1650.041191 -1521.555585
47234    gdb_47235                O=C1OCC=CC2CC12       2.41632    1.804920    1.243930   4.5145   74.08 -0.2485 -0.0164  0.2321  1017.0858  0.138015 -421.841088 -421.833688 -421.832744 -421.873017  28.838 -1745.944646 -1756.410869 -1765.893785 -1629.840421
47235    gdb_47236                O=C1OCC=CC2CN12       2.29832    2.182420    1.313110   3.9818   71.02 -0.2563 -0.0027  0.2536   954.3724  0.125892 -437.888978 -437.881770 -437.880826 -437.920722  27.617 -1627.391881 -1637.089405 -1645.979325 -1517.548940
47236    gdb_47237                O=C1OCC=CC2NC12       2.49249    1.827750    1.297610   4.4067   70.34 -0.2487 -0.0228  0.2259   977.9429  0.126592 -437.884028 -437.876857 -437.875913 -437.915633  27.964 -1624.285711 -1634.006453 -1642.896373 -1514.355547
47237    gdb_47238                O=C1OCC=CC2OC12       2.53290    1.850090    1.325420   3.8854   66.63 -0.2678 -0.0369  0.2310   951.3751  0.113816 -457.766298 -457.759254 -457.758310 -457.797801  27.147 -1562.680015 -1571.591898 -1579.888822 -1459.423409
47238    gdb_47239                 N=C1CC=CC=CCO1       2.63153    1.618780    1.123310   2.8088   82.79 -0.2307 -0.0311  0.1996  1090.6080  0.149698 -401.954536 -401.946765 -401.945821 -401.986818  30.246 -1804.863349 -1815.985318 -1826.061230 -1682.243070
47239    gdb_47240                 C1C=CC=CCNC1=O       2.32524    1.635550    1.162150   3.3012   81.04 -0.2263 -0.0358  0.1905  1091.6772  0.150384 -401.981192 -401.973323 -401.972379 -402.013796  30.425 -1821.590229 -1832.650702 -1842.726614 -1699.172008
47240    gdb_47241                 C1C=CC=CCOC1=O       2.59608    1.645000    1.134510   3.9771   77.78 -0.2337 -0.0410  0.1927  1066.2323  0.137498 -421.854595 -421.846951 -421.846007 -421.886818  29.361 -1754.420410 -1764.733521 -1774.216437 -1638.500673
47241    gdb_47242               C1CC(=O)CC=CC=C1       2.10106    1.754810    1.263410   2.6477   83.71 -0.2296 -0.0230  0.2066  1075.8687  0.160705 -385.917531 -385.909461 -385.908517 -385.950215  31.274 -1930.246549 -1942.070074 -1952.738982 -1801.501155
47242    gdb_47243               C1CC(=O)NC=CC=C1       2.34892    1.689340    1.101020   2.7773   83.46 -0.2151 -0.0267  0.1883  1105.0210  0.150502 -401.992425 -401.984603 -401.983659 -402.024895  30.291 -1828.639037 -1839.729004 -1849.804916 -1706.136730
47243    gdb_47244               C1C=CC=CNC(=O)O1       2.76796    1.561060    1.089030   3.9673   76.26 -0.2189 -0.0405  0.1784  1075.7729  0.126976 -437.919279 -437.911757 -437.910812 -437.951656  28.640 -1646.406031 -1655.906517 -1664.795810 -1536.960304
47244    gdb_47245               C1C=CC=CNC(=O)N1       2.69812    1.527680    1.062600   2.6280   79.64 -0.2042 -0.0279  0.1763  1110.2485  0.139337 -418.046544 -418.038613 -418.037669 -418.079467  30.236 -1713.995025 -1724.127413 -1733.610329 -1598.154354
47245    gdb_47246                 N=C1NC=CCCC1=O       2.38436    1.722870    1.117760   4.8373   78.98 -0.2183 -0.0443  0.1741  1082.0494  0.137969 -418.031845 -418.023820 -418.022876 -418.064724  30.409 -1704.771271 -1714.844673 -1724.327589 -1588.902989
47246    gdb_47247                 N=C1NC=CCNC1=O       2.40919    1.742440    1.203590   5.6486   74.72 -0.2215 -0.0162  0.2053  1030.0112  0.126685 -434.095703 -434.087757 -434.086812 -434.128374  30.125 -1596.238569 -1605.472364 -1614.361656 -1486.617139
47247    gdb_47248                 N=C1NC=CCOC1=N       2.52784    1.768050    1.145760   3.5358   76.16 -0.2207 -0.0331  0.1875  1039.9772  0.127062 -434.077709 -434.070007 -434.069063 -434.110418  29.291 -1584.947172 -1594.334079 -1603.223999 -1475.349588
47248    gdb_47249                 N=C1NC=CCOC1=O       2.53782    1.776090    1.157890   4.3616   71.23 -0.2298 -0.0452  0.1847  1017.5378  0.114822 -453.977850 -453.970289 -453.969345 -454.010317  28.419 -1534.555689 -1543.142522 -1551.439446 -1431.543812
47249    gdb_47250                 N=C1NC=NCCC1=O       2.47945    1.713930    1.095130   3.7339   75.00 -0.2505 -0.0609  0.1895  1065.6933  0.126330 -434.086944 -434.079086 -434.078142 -434.119943  29.255 -1590.742218 -1600.031233 -1608.921153 -1481.326611
47250    gdb_47251                 N=C1NCC=CCC1=O       2.27166    1.724770    1.213960   4.2302   75.56 -0.2398 -0.0284  0.2113  1053.1667  0.137424 -418.011772 -418.003635 -418.002691 -418.045043  30.221 -1692.175282 -1702.178403 -1711.661319 -1576.552984
47251    gdb_47252                 N=C1NCC=CNC1=O       2.57230    1.714520    1.078950   4.6184   75.04 -0.2331 -0.0435  0.1896  1068.8774  0.127818 -434.103421 -434.095723 -434.094778 -434.136031  29.257 -1601.081683 -1610.471101 -1619.360393 -1491.421976
47252    gdb_47253                 N=C1OCC=CCC1=O       2.41818    1.786440    1.114140   5.0075   73.05 -0.2482 -0.0578  0.1904  1053.7679  0.124719 -437.892493 -437.884550 -437.883606 -437.926540  29.350 -1629.597575 -1638.833880 -1647.723800 -1521.199788
47253    gdb_47254                 N=C1OCC=CNC1=O       2.46560    1.816850    1.136660   4.9209   70.92 -0.2338 -0.0498  0.1840  1027.6681  0.114234 -453.968148 -453.960446 -453.959502 -454.000967  28.548 -1528.467597 -1536.965951 -1545.262875 -1425.676603
47254    gdb_47255               C1C=CCNC(=O)C1=O       2.29129    1.704010    1.239720   5.0219   70.69 -0.2331 -0.0370  0.1961  1032.3691  0.124949 -437.926211 -437.918012 -437.917068 -437.959632  29.951 -1650.755923 -1659.831586 -1668.721506 -1541.965316
47255    gdb_47256               C1C=CCOC(=O)C1=O       2.29888    1.761210    1.284160   4.8214   66.83 -0.2512 -0.0497  0.2015   996.7320  0.112526 -457.798417 -457.790580 -457.789635 -457.831288  28.551 -1582.834977 -1591.249245 -1599.545541 -1480.436803
47256    gdb_47257             C1CC(=O)C(=O)CC=C1       2.25868    1.728540    1.124290   4.2036   74.57 -0.2301 -0.0484  0.1817  1081.7171  0.135974 -421.858623 -421.850385 -421.849440 -421.892070  30.372 -1756.948016 -1766.888386 -1776.370675 -1641.796350
47257    gdb_47258             C1CC(=O)C(=O)NC=C1       2.37819    1.725350    1.112310   4.8904   73.29 -0.2337 -0.0581  0.1756  1066.9712  0.125981 -437.935058 -437.927193 -437.926249 -437.967901  29.307 -1656.307495 -1665.592746 -1674.482666 -1547.154187
47258    gdb_47259               C1CN=CNC(=O)C1=O       2.48796    1.711750    1.083870   3.3153   69.48 -0.2512 -0.0777  0.1734  1052.7212  0.114232 -453.988939 -453.981205 -453.980261 -454.022060  28.228 -1541.514137 -1549.992411 -1558.289335 -1438.912650
47259    gdb_47260               C1CN=COC(=O)C1=O       2.44534    1.776210    1.152530   3.5437   64.61 -0.2655 -0.0802  0.1853  1009.1593  0.100782 -473.855975 -473.848235 -473.847291 -473.889065  27.650 -1470.348968 -1477.934925 -1485.638853 -1374.465593
47260    gdb_47261             C1C(=O)C(=O)COC=N1       2.42326    1.769870    1.137410   3.5189   64.52 -0.2506 -0.0980  0.1525  1012.0643  0.100605 -473.832686 -473.824850 -473.823906 -473.866106  27.805 -1455.734911 -1463.260627 -1470.964555 -1360.058614
47261    gdb_47262             C1C=CNC(=O)C(=O)O1       2.48338    1.824150    1.175790   5.2525   66.05 -0.2425 -0.0618  0.1807   996.6536  0.101783 -473.864414 -473.856741 -473.855797 -473.897204  27.822 -1475.644517 -1483.272516 -1490.976444 -1379.572889
47262    gdb_47263             C1C=CNC(=O)C(=O)N1       2.44553    1.748370    1.180750   6.0122   69.50 -0.2408 -0.0315  0.2093  1017.8036  0.114769 -454.000294 -453.992567 -453.991622 -454.032799  28.950 -1548.639501 -1557.122168 -1565.418464 -1445.651469
47263    gdb_47264               C1CC(=O)C=CCC=C1       2.30352    1.625290    1.088590   3.2247   83.32 -0.2388 -0.0514  0.1873  1137.2355  0.161105 -385.912040 -385.903963 -385.903019 -385.945008  31.230 -1926.800897 -1938.620030 -1949.288938 -1798.233716
47264    gdb_47265               C1C=CC(=O)COC=N1       2.72064    1.572480    1.109940   1.6992   72.61 -0.2514 -0.0687  0.1827  1060.6193  0.125761 -437.888342 -437.880665 -437.879720 -437.920967  28.667 -1626.992785 -1636.396007 -1645.285300 -1517.702680
47265    gdb_47266               C1C=CCNC(=O)C=C1       2.65583    1.533280    1.132940   3.7241   79.29 -0.2340 -0.0183  0.2157  1095.3413  0.149843 -401.977945 -401.969975 -401.969030 -402.010443  30.869 -1819.552707 -1830.549802 -1840.625087 -1697.067970
47266    gdb_47267               C1C=CCOC(=O)C=C1       2.32322    1.873530    1.233410   2.5995   74.46 -0.2530 -0.0306  0.2224  1020.4922  0.136425 -421.838096 -421.830198 -421.829253 -421.870717  29.948 -1744.067139 -1754.220862 -1763.703151 -1628.397150
47267    gdb_47268               N=C1NCCC(=O)C1=O       2.31589    1.816640    1.049600   4.5622   68.46 -0.2480 -0.1100  0.1381  1069.9351  0.113959 -453.978751 -453.970907 -453.969963 -454.011834  28.930 -1535.121075 -1543.530323 -1551.827247 -1432.495743
47268    gdb_47269               N=C1OCCC(=O)C1=O       2.37018    1.800000    1.078640   5.3771   64.75 -0.2575 -0.1143  0.1432  1042.0826  0.100589 -473.845036 -473.837268 -473.836324 -473.878297  28.132 -1463.484647 -1471.053033 -1478.756961 -1367.708576
47269    gdb_47270               N=C1OCOC(=N)C1=O       2.48915    1.842640    1.131740   5.0547   62.98 -0.2793 -0.1059  0.1734   996.0163  0.089778 -489.891265 -489.883875 -489.882931 -489.923759  26.899 -1343.889590 -1350.805994 -1357.916926 -1254.009593
47270    gdb_47271               N=C1OCOC(=O)C1=O       2.50127    1.834080    1.133800   4.8689   57.63 -0.2810 -0.1207  0.1602   979.0721  0.077497 -509.787995 -509.780682 -509.779738 -509.820465  26.115 -1291.357674 -1297.433843 -1303.951779 -1208.200181
47271    gdb_47272           C1CC(=O)C(=O)C(=O)C1       2.19838    1.785810    1.049910   5.3191   66.44 -0.2415 -0.1166  0.1250  1082.9805  0.111745 -457.804183 -457.796132 -457.795188 -457.837766  29.097 -1586.453194 -1594.733175 -1603.030099 -1484.501806
47272    gdb_47273             C1CNC(=O)C(=O)C1=O       2.32674    1.793280    1.048940   6.2619   63.80 -0.2459 -0.1109  0.1350  1056.3318  0.101347 -473.873103 -473.865245 -473.864301 -473.906486  28.305 -1481.096943 -1488.608853 -1496.312781 -1385.397427
47273    gdb_47274             C1COC(=O)C(=O)C1=O       2.38737    1.788510    1.077620   5.0645   59.33 -0.2611 -0.1276  0.1335  1025.8134  0.088389 -493.742384 -493.734708 -493.733763 -493.775597  27.321 -1411.340532 -1418.078096 -1425.188401 -1322.271905
47274    gdb_47275           C1C(=O)C(=O)C(=O)CN1       2.25922    1.803850    1.057570   4.3380   64.99 -0.2458 -0.1201  0.1257  1053.6594  0.100416 -473.838698 -473.830701 -473.829757 -473.872420  28.569 -1459.507495 -1466.932182 -1474.636110 -1364.020706
47275    gdb_47276           C1C(=O)C(=O)C(=O)CO1       2.29184    1.806390    1.072100   4.1496   58.96 -0.2531 -0.1311  0.1220  1032.5198  0.087404 -493.713172 -493.705314 -493.704370 -493.746772  27.731 -1393.009739 -1399.633097 -1406.744029 -1304.183958
47276    gdb_47277           C1OC(=O)C(=O)C(=O)O1       2.51021    1.823290    1.134830   3.9637   52.41 -0.2846 -0.1363  0.1482   963.0814  0.065198 -529.683667 -529.676417 -529.675473 -529.716131  25.353 -1238.161853 -1243.389003 -1249.313943 -1161.738160
47277    gdb_47278               N=C1OCCC(=O)C=C1       3.32897    1.290550    0.972960   2.1241   77.62 -0.2579 -0.0849  0.1730  1155.6555  0.125791 -437.917159 -437.909459 -437.908514 -437.949971  28.844 -1645.075712 -1654.464502 -1663.353794 -1535.902951
47278    gdb_47279               N=C1OCOC(=N)C=C1       3.59030    1.333440    1.021300   2.4079   76.19 -0.2615 -0.0743  0.1872  1105.7817  0.114930 -453.963630 -453.956299 -453.955355 -453.995875  27.675 -1525.632511 -1534.363671 -1542.660595 -1422.481327
47279    gdb_47280               N=C1OCOC(=O)C=C1       3.52163    1.345840    1.039150   2.9538   69.14 -0.2812 -0.0867  0.1944  1077.2896  0.102567 -473.861598 -473.854384 -473.853440 -473.893783  26.827 -1473.877451 -1481.793478 -1489.497406 -1377.426181
47280    gdb_47281             C1CC(=O)C=CC(=O)C1       3.07146    1.255380    0.923290   1.6351   77.91 -0.2591 -0.0952  0.1640  1211.1163  0.136913 -421.874834 -421.866798 -421.865854 -421.908551  29.780 -1767.120565 -1777.187692 -1786.670608 -1652.138326
47281    gdb_47282               C1CNC(=O)C=CC1=O       3.20116    1.282670    0.965830   2.7806   74.19 -0.2571 -0.0834  0.1736  1160.6456  0.126099 -437.943348 -437.935481 -437.934537 -437.976384  29.316 -1661.509545 -1670.793541 -1679.683461 -1552.477346
47282    gdb_47283               C1COC(=O)C=CC1=O       3.24870    1.307540    0.996680   2.3026   70.32 -0.2680 -0.0951  0.1730  1122.7870  0.113359 -457.815158 -457.807566 -457.806622 -457.847914  28.056 -1593.340105 -1601.908113 -1610.205037 -1490.869768
47283    gdb_47284             C1C(=O)C=CC(=O)CN1       3.11614    1.280850    0.946140   0.9205   74.17 -0.2293 -0.0992  0.1302  1174.2103  0.125282 -437.911641 -437.903606 -437.902662 -437.945697  29.500 -1641.613117 -1650.791691 -1659.681611 -1533.220978
47284    gdb_47285             C1C(=O)C=CC(=O)CO1       3.14044    1.318630    0.979600   0.5887   70.85 -0.2537 -0.1015  0.1522  1134.8861  0.112511 -457.788313 -457.780513 -457.779568 -457.821825  28.385 -1576.494626 -1584.932112 -1593.228408 -1474.498685
47285    gdb_47286             C1OC(=O)C=CC(=O)O1       3.42345    1.364930    1.063920   3.2757   62.40 -0.2943 -0.0985  0.1958  1046.4696  0.090195 -493.758577 -493.751479 -493.750535 -493.790695  25.996 -1421.501785 -1428.602050 -1435.712982 -1331.746035
47286    gdb_47287                N=C1CCC(=N)OCO1       3.36139    1.303420    1.006560   2.0737   71.80 -0.2723  0.0000  0.2723  1146.3311  0.138055 -455.163349 -455.155462 -455.154518 -455.196449  29.578 -1650.615361 -1660.774732 -1670.257648 -1534.629735
47287    gdb_47288                N=C1CCC(=O)CCO1       3.18332    1.244830    0.954210   1.6638   73.70 -0.2511 -0.0238  0.2273  1200.8698  0.148594 -439.116179 -439.107898 -439.106954 -439.149773  30.915 -1769.619933 -1780.421246 -1790.497158 -1647.566923
47288    gdb_47289                N=C1CCC(=O)OCO1       3.24205    1.307210    1.020780   2.5503   66.75 -0.2749 -0.0108  0.2641  1124.7805  0.125650 -475.062716 -475.054894 -475.053950 -475.096067  28.779 -1599.738187 -1609.049793 -1617.939713 -1490.647629
47289    gdb_47290                N=C1CCCC(=O)CO1       2.60428    1.450540    1.085350   1.7230   72.83 -0.2479 -0.0302  0.2177  1126.6955  0.148568 -439.114213 -439.106008 -439.105064 -439.147633  30.821 -1768.386250 -1779.235254 -1789.311166 -1646.224053
47290    gdb_47291                N=C1CCNC(=O)CO1       3.10156    1.327390    0.993260   2.7773   70.93 -0.2487  0.0025  0.2512  1154.1257  0.138020 -455.180544 -455.172396 -455.171452 -455.213910  30.264 -1661.405379 -1671.400969 -1680.883885 -1545.586670
47291    gdb_47292                N=C1CCOC(=N)CO1       3.20145    1.334760    1.015340   1.7984   72.36 -0.2686 -0.0024  0.2662  1142.9853  0.137906 -455.154133 -455.146177 -455.145233 -455.187208  29.753 -1644.832238 -1654.948311 -1664.431227 -1528.830925
47292    gdb_47293                N=C1CCOC(=O)CO1       3.33358    1.308230    1.004770   1.7865   67.11 -0.2680 -0.0073  0.2607  1129.2540  0.125287 -475.053384 -475.045436 -475.044492 -475.086704  29.059 -1593.882273 -1603.114813 -1612.004733 -1484.772263
47293    gdb_47294                N=C1CNC(=O)CCO1       3.14851    1.305510    1.001770   1.7057   70.84 -0.2512  0.0028  0.2540  1151.4841  0.138212 -455.182943 -455.174859 -455.173915 -455.216119  30.178 -1662.910773 -1672.946524 -1682.429440 -1546.972837
47294    gdb_47295                N=C1CNC(=O)OCO1       3.63889    1.311450    1.014590   1.7279   63.53 -0.2698 -0.0068  0.2630  1098.5701  0.114955 -491.120446 -491.112822 -491.111877 -491.153173  28.022 -1487.360110 -1495.906782 -1504.203079 -1384.255361
47295    gdb_47296                N=C1CNCC(=O)CO1       3.00442    1.346540    1.005050   2.4073   70.86 -0.2409 -0.0377  0.2032  1148.9760  0.137101 -455.148233 -455.140000 -455.139056 -455.182285  30.361 -1641.129935 -1651.072188 -1660.555104 -1525.741698
47296    gdb_47297                N=C1COC(=N)OCO1       3.62899    1.355600    1.043710   2.7613   65.09 -0.2788 -0.0107  0.2682  1083.1662  0.114129 -491.086599 -491.079016 -491.078072 -491.119399  27.945 -1466.120813 -1474.693213 -1482.990137 -1363.061872
47297    gdb_47298                N=C1COC(=O)CCO1       3.17607    1.341400    1.022410   3.5072   67.27 -0.2760 -0.0096  0.2664  1119.4696  0.125589 -475.053446 -475.045616 -475.044671 -475.086421  28.887 -1593.921178 -1603.227764 -1612.117057 -1484.594678
47298    gdb_47299                N=C1COC(=O)OCO1       3.68828    1.344480    1.037140   2.7753   60.07 -0.2932 -0.0204  0.2728  1066.9682  0.101916 -510.989885 -510.982391 -510.981447 -511.022760  27.017 -1417.702846 -1425.442542 -1433.146470 -1321.428532
47299    gdb_47300                N=C1COCC(=O)CO1       2.79303    1.429500    1.115160   1.3746   67.06 -0.2508 -0.0441  0.2067  1080.5255  0.124309 -475.025156 -475.017051 -475.016107 -475.058857  29.510 -1576.168949 -1585.302970 -1594.192890 -1467.298020
47300    gdb_47301                N=C1NCC(=O)OCO1       3.41173    1.334830    1.035930   3.0430   64.02 -0.2429 -0.0124  0.2305  1093.0261  0.114517 -491.111757 -491.104045 -491.103101 -491.144738  28.338 -1481.907684 -1490.399136 -1498.696060 -1378.962323
47301    gdb_47302                N=C1OCCC(=O)CO1       3.14596    1.361670    1.033590   1.3310   66.57 -0.2570 -0.0373  0.2197  1110.1019  0.124377 -475.036732 -475.028691 -475.027747 -475.070438  29.343 -1583.432993 -1592.607174 -1601.497094 -1474.565201
47302    gdb_47303                N=C1OCOC(=O)CO1       3.52666    1.360640    1.041150   3.4358   60.33 -0.2811 -0.0261  0.2549  1067.5166  0.101517 -510.979076 -510.971525 -510.970581 -511.012022  27.209 -1410.920101 -1418.624029 -1426.327957 -1314.690341
47303    gdb_47304                C1CC(=O)CNCC1=O       2.82199    1.313580    0.989430   1.1424   72.25 -0.2204 -0.0306  0.1898  1176.9784  0.148449 -439.115331 -439.106881 -439.105937 -439.149475  31.347 -1769.087806 -1779.783069 -1789.858981 -1647.379925
47304    gdb_47305                C1CC(=O)COCC1=O       2.89923    1.310720    0.993940   0.7499   68.67 -0.2409 -0.0372  0.2037  1159.8618  0.135505 -458.993019 -458.984755 -458.983810 -459.026994  30.312 -1704.606863 -1714.530291 -1724.012579 -1589.530498
47305    gdb_47306                C1CC(=O)OCOC1=O       3.26095    1.306100    1.021660   2.9376   61.77 -0.2811 -0.0185  0.2626  1104.2580  0.113318 -494.961855 -494.954164 -494.953219 -494.995025  27.928 -1548.717940 -1557.223197 -1565.519493 -1446.251368
47306    gdb_47307              C1CC(=O)CCC(=O)C1       2.54821    1.358420    1.031360   3.1003   75.20 -0.2463 -0.0312  0.2151  1181.6594  0.159958 -423.079462 -423.070973 -423.070029 -423.114102  31.663 -1895.183857 -1906.743827 -1917.412735 -1767.409846
47307    gdb_47308              C1CC(=O)CNC(=O)C1       2.69995    1.356560    1.031200   3.0630   72.62 -0.2384 -0.0316  0.2068  1159.0907  0.149466 -439.145154 -439.136888 -439.135944 -439.178526  31.044 -1787.802006 -1798.612731 -1808.688643 -1665.609689
47308    gdb_47309              C1CC(=O)COC(=O)C1       2.63729    1.491390    1.136300   2.5081   68.02 -0.2514 -0.0350  0.2164  1079.5697  0.136037 -459.010683 -459.002568 -459.001624 -459.043989  30.105 -1715.691182 -1725.708108 -1735.191024 -1600.195013
47309    gdb_47310                C1CC(=O)NCCC1=O       2.99911    1.278390    0.970440   2.4808   72.63 -0.2447 -0.0246  0.2201  1186.5257  0.149365 -439.149152 -439.140830 -439.139886 -439.182798  31.059 -1790.310787 -1801.086372 -1811.162284 -1668.290407
47310    gdb_47311                C1CNC(=O)CNC1=O       2.89611    1.316790    1.013830   3.3040   69.81 -0.2409  0.0129  0.2538  1151.8045  0.138662 -455.212014 -455.203847 -455.202903 -455.245381  30.495 -1681.153087 -1691.136755 -1700.619671 -1565.335006
47311    gdb_47312                C1CNC(=O)NCC1=O       3.23365    1.271610    0.985980   1.7818   68.92 -0.2380 -0.0269  0.2111  1157.5019  0.138161 -455.203329 -455.195030 -455.194086 -455.236985  30.648 -1675.703171 -1685.604008 -1695.086924 -1560.066440
47312    gdb_47313                C1CNC(=O)OCC1=O       3.17383    1.322850    0.995310   3.7167   65.71 -0.2518 -0.0370  0.2147  1131.7899  0.125222 -475.075218 -475.067100 -475.066155 -475.109134  29.520 -1607.583304 -1616.709168 -1625.598460 -1498.847290
47313    gdb_47314                C1CC(=O)OCCC1=O       3.07213    1.290490    0.986700   1.7884   68.80 -0.2559 -0.0317  0.2242  1157.6238  0.136681 -459.021218 -459.013182 -459.012238 -459.054502  29.799 -1722.301989 -1732.368489 -1741.851405 -1606.792015
47314    gdb_47315                C1COC(=O)CNC1=O       3.28820    1.276200    0.982930   1.4462   65.88 -0.2536 -0.0043  0.2493  1142.4658  0.125721 -475.081647 -475.073582 -475.072638 -475.115125  29.388 -1611.617560 -1620.776681 -1629.666601 -1502.606696
47315    gdb_47316                C1COC(=O)COC1=O       3.04286    1.354800    1.034500   3.7642   62.51 -0.2781 -0.0221  0.2559  1099.1937  0.113105 -494.951690 -494.943925 -494.942981 -494.984861  28.113 -1542.339311 -1550.798132 -1559.095056 -1439.873366
47316    gdb_47317                C1COC(=O)NCC1=O       3.28988    1.295400    0.989940   1.8686   65.68 -0.2488 -0.0368  0.2119  1134.7137  0.125672 -475.075713 -475.067737 -475.066792 -475.109027  29.190 -1607.893921 -1617.108891 -1625.998183 -1498.780146
47317    gdb_47318                C1COC(=O)OCC1=O       3.28309    1.392570    1.104610   2.1751   61.31 -0.2662 -0.0427  0.2235  1049.6476  0.112688 -494.946419 -494.938673 -494.937729 -494.979487  28.102 -1539.031711 -1547.502455 -1555.799379 -1436.501133
47318    gdb_47319              C1C(=O)COCC(=O)N1       3.11787    1.303900    0.977770   2.6421   65.96 -0.2379 -0.0420  0.1959  1147.0801  0.124863 -475.052420 -475.044279 -475.043335 -475.085868  29.704 -1593.277354 -1602.388785 -1611.278705 -1484.247665
47319    gdb_47320              C1C(=O)OCOC(=O)N1       3.66614    1.299090    1.008320   1.7044   58.58 -0.2719 -0.0166  0.2553  1084.5114  0.102518 -511.018666 -511.011089 -511.010144 -511.051723  27.166 -1435.763182 -1443.450795 -1451.154096 -1339.603076
47320    gdb_47321              C1C(=O)CNC(=O)CN1       2.96900    1.315730    0.990870   3.0042   69.34 -0.2259 -0.0337  0.1921  1158.1212  0.137613 -455.175802 -455.167512 -455.166567 -455.209303  30.699 -1658.429731 -1668.336215 -1677.818504 -1542.695736
47321    gdb_47322              C1C(=O)COC(=O)CN1       2.83298    1.377830    1.045120   4.4931   66.05 -0.2474 -0.0444  0.2030  1114.3403  0.124750 -475.049043 -475.040938 -475.039994 -475.083014  29.517 -1591.158256 -1600.292277 -1609.182197 -1482.456755
47322    gdb_47323                C1CNC(=O)COC1=O       2.95867    1.340430    1.016690   4.7652   66.28 -0.2582 -0.0036  0.2546  1128.9489  0.125615 -475.079978 -475.071909 -475.070964 -475.113521  29.487 -1610.570247 -1619.726858 -1628.616151 -1501.600172
47323    gdb_47324              C1C(=O)OCOC(=O)O1       3.46131    1.416560    1.110340   2.0280   55.05 -0.2925 -0.0280  0.2645  1011.4997  0.089222 -530.885212 -530.877676 -530.876731 -530.918427  26.283 -1364.290535 -1371.115323 -1378.225627 -1274.967139
47324    gdb_47325              C1C(=O)COC(=O)CO1       3.17757    1.332760    0.996870   3.3028   62.30 -0.2565 -0.0518  0.2047  1115.3248  0.111980 -494.922211 -494.914265 -494.913321 -494.955573  28.608 -1523.840973 -1532.186215 -1540.483139 -1421.494883
47325    gdb_47326               N=C1OCCC(=C1)C#C       3.39481    1.178500    0.894950   3.3369   87.07 -0.2397 -0.0587  0.1809  1242.3626  0.124958 -400.743797 -400.735813 -400.734868 -400.776414  30.385 -1672.965349 -1682.176554 -1691.065846 -1563.926248
47326    gdb_47327               N=C1OCCC(=C1)C#N       3.37170    1.185670    0.897420   3.9601   79.60 -0.2695 -0.0826  0.1869  1213.4919  0.114718 -416.846790 -416.839173 -416.838228 -416.879233  28.258 -1588.990212 -1597.542533 -1605.838829 -1486.219298
47327    gdb_47328               C#CC1=CC(=O)CCC1       3.09301    1.175700    0.876470   3.6424   88.11 -0.2401 -0.0706  0.1694  1278.1231  0.136100 -384.704966 -384.696772 -384.695828 -384.737843  31.276 -1797.202719 -1807.171327 -1816.654243 -1681.949396
47328    gdb_47329             C1CC(=CC(=O)C1)C#N       3.07796    1.181210    0.878440   3.7503   80.32 -0.2605 -0.0941  0.1664  1250.0567  0.125787 -400.807424 -400.799576 -400.798632 -400.840150  29.223 -1712.891865 -1722.188410 -1731.078330 -1603.921162
47329    gdb_47330               C#CC1=CC(=O)CCN1       3.26758    1.192540    0.894100   5.0322   85.24 -0.2208 -0.0564  0.1644  1239.8706  0.124977 -400.755897 -400.747813 -400.746869 -400.788510  30.899 -1680.558208 -1689.706662 -1698.596582 -1571.516597
47330    gdb_47331               C1CNC(=CC1=O)C#N       3.25485    1.197920    0.896240   4.4762   78.18 -0.2444 -0.0794  0.1650  1212.0086  0.114548 -416.857154 -416.849392 -416.848448 -416.889628  28.949 -1595.493716 -1603.955047 -1612.251971 -1492.742255
47331    gdb_47332               C#CC1=CC(=O)CNC1       3.20897    1.188080    0.887520   3.9225   85.03 -0.2312 -0.0723  0.1589  1246.5004  0.124582 -400.738303 -400.730207 -400.729263 -400.771066  30.652 -1669.517815 -1678.658739 -1687.548659 -1560.570330
47332    gdb_47333             C1C(=CC(=O)CN1)C#N       3.17083    1.187610    0.887210   2.5856   76.86 -0.2399 -0.0990  0.1410  1220.9534  0.114450 -416.841264 -416.833469 -416.832525 -416.874011  28.687 -1585.522598 -1593.963221 -1602.260145 -1482.942446
47333    gdb_47334               C#CC1=CC(=O)COC1       3.27119    1.193400    0.894160   3.4406   81.35 -0.2410 -0.0805  0.1605  1223.4309  0.111866 -420.615735 -420.607738 -420.606794 -420.648502  29.789 -1604.876230 -1613.190725 -1621.487649 -1502.668819
47334    gdb_47335             C1C(=CC(=O)CO1)C#N       3.25380    1.198690    0.896000   2.3160   73.66 -0.2615 -0.1049  0.1566  1195.9699  0.101468 -436.716371 -436.708709 -436.707765 -436.749000  27.782 -1519.422055 -1527.057584 -1534.761512 -1423.505422
47335    gdb_47336               C#CC1=CC(=O)NCC1       3.27526    1.178060    0.885490   4.1069   83.53 -0.2441 -0.0595  0.1845  1248.1049  0.125399 -400.769048 -400.760977 -400.760033 -400.801730  30.648 -1688.810579 -1697.967190 -1706.857110 -1579.812266
47336    gdb_47337               C1CNC(=O)C=C1C#N       3.25330    1.184430    0.887640   4.6135   76.20 -0.2630 -0.0833  0.1797  1219.8861  0.115121 -416.871902 -416.864179 -416.863235 -416.904437  28.573 -1604.748218 -1613.234023 -1621.530947 -1502.035035
47337    gdb_47338               C#CC1=CC(=O)OCC1       3.40413    1.177530    0.896200   4.8982   79.67 -0.2601 -0.0726  0.1875  1221.1864  0.112706 -420.642537 -420.634677 -420.633733 -420.675122  29.454 -1621.694727 -1630.095190 -1638.392114 -1519.373109
47338    gdb_47339               C1COC(=O)C=C1C#N       3.38383    1.183290    0.898240   3.3704   72.41 -0.2873 -0.0973  0.1900  1193.2723  0.102387 -436.743745 -436.736231 -436.735287 -436.776174  27.405 -1536.599486 -1544.327887 -1552.031815 -1440.557351
47339    gdb_47340                N=C1CC(CCO1)C#C       3.21731    1.147470    0.881970   2.9199   79.97 -0.2595  0.0139  0.2734  1283.3811  0.148363 -401.936061 -401.927646 -401.926702 -401.969274  32.007 -1793.270120 -1803.987974 -1814.063886 -1671.234052
47340    gdb_47341                N=C1CC(CCO1)C#N       3.22081    1.151020    0.884270   3.8684   74.65 -0.2741 -0.0021  0.2719  1254.1229  0.138119 -418.042875 -418.034824 -418.033880 -418.075903  29.930 -1711.692695 -1721.749782 -1731.232698 -1595.917912
47341    gdb_47342                N=C1CC(OCO1)C#C       3.46392    1.179220    0.913290   1.8622   72.99 -0.2680  0.0012  0.2692  1219.1539  0.124351 -437.855871 -437.847794 -437.846850 -437.888791  30.289 -1606.616940 -1615.769159 -1624.659079 -1497.511950
47342    gdb_47343                N=C1CC(OCO1)C#N       3.47502    1.182380    0.916040   3.3687   67.71 -0.2844 -0.0184  0.2660  1190.6928  0.113939 -453.959361 -453.951623 -453.950679 -453.992106  28.318 -1522.953675 -1531.429439 -1539.726363 -1420.116245
47343    gdb_47344                N=C1CCCC(O1)C#C       2.89642    1.257770    0.921370   3.0396   80.39 -0.2586  0.0158  0.2744  1251.3522  0.148045 -401.934366 -401.925965 -401.925021 -401.967615  32.054 -1792.206492 -1802.933131 -1813.009043 -1670.193015
47344    gdb_47345                N=C1CCCC(O1)C#N       2.48902    1.434830    1.239410   3.6358   73.44 -0.2739  0.0040  0.2780  1074.8141  0.137871 -418.037704 -418.029572 -418.028628 -418.071005  30.025 -1708.447846 -1718.454104 -1727.937020 -1592.844373
47345    gdb_47346                N=C1CCOC(O1)C#C       2.63140    1.449910    1.268400   2.5799   71.30 -0.2634  0.0144  0.2779  1046.1033  0.124359 -437.853016 -437.844896 -437.843952 -437.886037  30.302 -1604.825402 -1613.950638 -1622.840558 -1495.783791
47346    gdb_47347                N=C1CCOC(O1)C#N       2.63379    1.466990    1.279300   2.1572   66.42 -0.2849 -0.0033  0.2816  1019.4658  0.113749 -453.956383 -453.948535 -453.947590 -453.989405  28.467 -1521.084954 -1529.491692 -1537.787988 -1418.421344
47347    gdb_47348                N=C1CNCC(O1)C#C       2.98341    1.272400    0.933830   3.2613   77.08 -0.2409  0.0178  0.2587  1219.4268  0.136836 -417.969733 -417.961490 -417.960546 -418.002811  31.286 -1665.795432 -1675.732037 -1685.214953 -1550.052024
47348    gdb_47349                N=C1CNCC(O1)C#N       2.98692    1.278570    0.937220   3.7318   71.87 -0.2569  0.0002  0.2571  1190.8639  0.126369 -434.073978 -434.066066 -434.065121 -434.106891  29.353 -1582.605936 -1591.861066 -1600.750359 -1473.136363
47349    gdb_47350                N=C1COCC(N1)C#C       2.46869    1.456540    1.147690   1.9295   75.91 -0.2337  0.0156  0.2493  1109.2995  0.137253 -417.972532 -417.964321 -417.963377 -418.005571  31.254 -1667.551829 -1677.508515 -1686.991431 -1551.783949
47350    gdb_47351                N=C1COCC(N1)C#N       2.52706    1.446690    1.141770   4.2944   71.12 -0.2565 -0.0016  0.2549  1087.8324  0.126672 -434.077002 -434.069121 -434.068177 -434.109851  29.366 -1584.503523 -1593.778106 -1602.668026 -1474.993790
47351    gdb_47352                N=C1COCC(O1)C#C       2.45896    1.515480    1.189490   2.6444   72.09 -0.2612  0.0079  0.2691  1071.2260  0.124110 -437.846325 -437.838214 -437.837270 -437.879424  30.333 -1600.626739 -1609.757623 -1618.647543 -1491.634074
47352    gdb_47353                N=C1COCC(O1)C#N       2.49604    1.517240    1.188300   4.2453   67.22 -0.2792 -0.0098  0.2694  1048.3531  0.113643 -453.950232 -453.942461 -453.941517 -453.983143  28.395 -1517.225146 -1525.680202 -1533.977126 -1414.491882
47353    gdb_47354                N=C1NC(CCO1)C#C       2.57438    1.419160    1.154990   3.6823   75.80 -0.2247  0.0285  0.2532  1105.6570  0.137453 -417.989180 -417.980958 -417.980014 -418.022296  31.313 -1677.998599 -1687.948382 -1697.431298 -1562.279037
47354    gdb_47355                N=C1NC(CCO1)C#N       2.62727    1.413460    1.149910   4.0264   70.90 -0.2418  0.0092  0.2510  1084.1521  0.126933 -434.094799 -434.086888 -434.085944 -434.127783  29.415 -1595.671301 -1604.927059 -1613.816979 -1486.246281
47355    gdb_47356                N=C1OCCC(O1)C#C       2.52843    1.494410    1.217240   4.7219   71.97 -0.2471  0.0175  0.2646  1061.6758  0.124409 -437.859052 -437.850937 -437.849993 -437.892337  30.244 -1608.613046 -1617.741420 -1626.631340 -1499.737097
47356    gdb_47357                N=C1OCCC(O1)C#N       2.59267    1.483800    1.204520   5.1334   67.12 -0.2650 -0.0027  0.2622  1043.1914  0.113864 -453.962482 -453.954683 -453.953738 -453.995627  28.354 -1524.912131 -1533.349617 -1541.645913 -1422.325705
47357    gdb_47358                O=C1CC(CCN1)C#C       3.08720    1.149660    0.868740   3.6670   78.85 -0.2399  0.0233  0.2633  1292.2050  0.148936 -401.965964 -401.957482 -401.956538 -401.999251  32.195 -1812.034521 -1822.710332 -1832.786244 -1690.044889
47358    gdb_47359                O=C1CC(CCN1)C#N       3.09175    1.152510    0.870490   4.5902   73.63 -0.2556  0.0070  0.2625  1263.4963  0.138676 -418.073069 -418.064939 -418.063995 -418.106198  30.133 -1730.639702 -1740.647215 -1750.130131 -1614.928297
47359    gdb_47360                O=C1CC(CCO1)C#C       2.45761    1.403190    1.183020   4.3480   73.44 -0.2592  0.0072  0.2665  1101.7205  0.136255 -421.836230 -421.827997 -421.827052 -421.869440  30.970 -1742.896207 -1752.839715 -1762.322003 -1627.595821
47360    gdb_47361                O=C1CC(CCO1)C#N       2.54107    1.381530    1.164780   5.0550   68.50 -0.2752 -0.0097  0.2655  1086.0646  0.125853 -437.942138 -437.934221 -437.933276 -437.975254  28.992 -1660.750259 -1670.002879 -1678.892172 -1551.768261
47361    gdb_47362                O=C1CC(OCO1)C#C       2.58803    1.433950    1.215130   3.4507   66.22 -0.2693 -0.0048  0.2646  1047.5438  0.112326 -457.756603 -457.748661 -457.747717 -457.789629  29.297 -1556.596315 -1564.944695 -1573.241619 -1454.295406
47362    gdb_47363                O=C1CC(OCO1)C#N       2.68786    1.407460    1.193240   3.4003   61.43 -0.2867 -0.0251  0.2616  1033.9061  0.101789 -473.859529 -473.851875 -473.850930 -473.892479  27.425 -1472.579135 -1480.219057 -1487.922358 -1376.607909
47363    gdb_47364                O=C1CCCC(C1)C#C       2.16946    1.506230    1.192470   3.0361   80.20 -0.2364 -0.0144  0.2221  1129.3800  0.159558 -385.897284 -385.888772 -385.887828 -385.930548  32.789 -1917.541375 -1929.087540 -1939.756448 -1789.159936
47364    gdb_47365                O=C1CCCC(C1)C#N       2.21581    1.491050    1.183180   5.2827   75.16 -0.2508 -0.0294  0.2213  1111.1626  0.149308 -402.004369 -401.996220 -401.995276 -402.037450  30.718 -1836.134005 -1847.018776 -1857.094688 -1714.015106
47365    gdb_47366                O=C1CCCC(N1)C#C       2.82205    1.231230    0.905490   3.6534   79.05 -0.2401  0.0231  0.2631  1264.7161  0.148742 -401.964478 -401.956018 -401.955074 -401.997851  32.219 -1811.102043 -1821.791659 -1831.867571 -1689.166377
47366    gdb_47367                O=C1CCCC(O1)C#C       2.44787    1.439480    1.144390   4.3594   73.85 -0.2606  0.0063  0.2669  1113.3656  0.135939 -421.835384 -421.827140 -421.826196 -421.868661  31.058 -1742.365335 -1752.301940 -1761.784856 -1627.106992
47367    gdb_47368                O=C1CCCC(O1)C#N       2.48961    1.438410    1.141810   5.1876   68.89 -0.2792 -0.0115  0.2677  1090.7352  0.125441 -437.939662 -437.931735 -437.930790 -437.972813  29.138 -1659.196547 -1668.442892 -1677.332185 -1550.236512
47368    gdb_47369                O=C1CCNC(C1)C#C       2.24737    1.510240    1.207130   2.9616   76.96 -0.2381 -0.0150  0.2231  1100.8451  0.148441 -401.935175 -401.926823 -401.925879 -401.968262  32.065 -1792.714147 -1803.471534 -1813.547446 -1670.599013
47369    gdb_47370                O=C1CCNC(C1)C#N       2.29445    1.496530    1.201020   4.5882   72.01 -0.2526 -0.0305  0.2222  1081.6322  0.138013 -418.041829 -418.033789 -418.032845 -418.074811  30.125 -1711.036320 -1721.100310 -1730.583226 -1595.232672
47370    gdb_47371                O=C1CCOC(C1)C#C       2.27241    1.535680    1.222400   1.5937   73.38 -0.2442 -0.0219  0.2223  1075.4912  0.135541 -421.812549 -421.804319 -421.803375 -421.845584  31.223 -1728.036167 -1737.981557 -1747.464473 -1612.625966
47371    gdb_47372                O=C1CCOC(C1)C#N       2.32673    1.516340    1.213530   4.0054   68.45 -0.2596 -0.0384  0.2212  1057.9465  0.125054 -437.917317 -437.909388 -437.908444 -437.950254  29.322 -1645.174858 -1654.419948 -1663.309868 -1536.080536
47372    gdb_47373                O=C1CCOC(O1)C#C       2.59965    1.467700    1.174590   3.4961   66.67 -0.2707 -0.0040  0.2667  1058.3940  0.112044 -457.755529 -457.747588 -457.746643 -457.788571  29.395 -1555.922371 -1564.271378 -1572.567674 -1453.631501
47373    gdb_47374                O=C1CCOC(O1)C#N       2.64894    1.464840    1.173350   3.9846   61.86 -0.2907 -0.0235  0.2672  1036.0231  0.101433 -473.857987 -473.850338 -473.849394 -473.890892  27.577 -1471.611516 -1479.254576 -1486.958504 -1375.612052
47374    gdb_47375                O=C1CNCC(C1)C#C       2.23160    1.509610    1.212060   2.4347   76.85 -0.2161 -0.0198  0.1962  1099.9704  0.148336 -401.933354 -401.924946 -401.924002 -401.966560  32.116 -1791.571453 -1802.293699 -1812.369611 -1669.530993
47375    gdb_47376                O=C1CNCC(C1)C#N       2.28140    1.492790    1.199090   4.3831   71.86 -0.2305 -0.0350  0.1956  1083.4656  0.137887 -418.040009 -418.031920 -418.030976 -418.073114  30.173 -1709.894254 -1719.927495 -1729.410411 -1594.167789
47376    gdb_47377                O=C1CNCC(N1)C#C       2.91884    1.246310    0.920510   3.7635   75.69 -0.2348  0.0236  0.2584  1229.8123  0.137468 -418.000190 -417.991892 -417.990947 -418.033324  31.502 -1684.907473 -1694.809565 -1704.291854 -1569.199206
47377    gdb_47378                O=C1CNCC(O1)C#C       2.54292    1.442150    1.168740   3.8235   70.28 -0.2328  0.0037  0.2365  1080.6378  0.124721 -437.871686 -437.863556 -437.862611 -437.904840  30.374 -1616.540995 -1625.659956 -1634.549248 -1507.582842
47378    gdb_47379                O=C1CNCC(O1)C#N       2.57807    1.444560    1.165730   3.9315   65.41 -0.2494 -0.0143  0.2351  1058.5381  0.114102 -453.975322 -453.967485 -453.966541 -454.008376  28.541 -1532.969346 -1541.382987 -1549.679911 -1430.325817
47379    gdb_47380                O=C1COCC(C1)C#C       2.31097    1.480530    1.190030   2.8014   73.67 -0.2370 -0.0267  0.2103  1095.3981  0.135237 -421.808258 -421.799930 -421.798986 -421.841498  31.317 -1725.343526 -1735.227420 -1744.710336 -1610.061965
47380    gdb_47381                O=C1COCC(C1)C#N       2.37640    1.459700    1.176980   5.1785   68.69 -0.2527 -0.0419  0.2107  1078.4597  0.124912 -437.914614 -437.906639 -437.905695 -437.947682  29.296 -1643.478701 -1652.694926 -1661.584846 -1534.466583
47381    gdb_47382                O=C1COCC(N1)C#C       2.96010    1.254840    0.930410   3.3539   71.96 -0.2428  0.0162  0.2590  1204.7421  0.124678 -437.878152 -437.869928 -437.868984 -437.911318  30.712 -1620.598468 -1629.658443 -1638.548363 -1511.647846
47382    gdb_47383                O=C1COCC(O1)C#C       2.61270    1.443800    1.165360   3.4747   67.33 -0.2596 -0.0006  0.2591  1066.0097  0.111731 -457.747354 -457.739326 -457.738382 -457.780474  29.510 -1550.792485 -1559.086899 -1567.383823 -1448.550561
47383    gdb_47384                O=C1COCC(O1)C#N       2.65551    1.446230    1.164850   4.5060   62.45 -0.2787 -0.0193  0.2594  1042.3291  0.101234 -473.850432 -473.842739 -473.841795 -473.883364  27.588 -1466.870686 -1474.486135 -1482.190063 -1370.888164
47384    gdb_47385                O=C1NC(CCO1)C#C       2.79854    1.335880    1.097480   5.0058   70.78 -0.2591  0.0248  0.2839  1114.1255  0.125255 -437.897133 -437.889001 -437.888057 -437.930382  30.379 -1632.509217 -1641.626922 -1650.516842 -1523.610677
47385    gdb_47386                O=C1NC(CCO1)C#N       2.86786    1.328170    1.088920   4.4350   65.87 -0.2791  0.0051  0.2842  1093.4296  0.114763 -454.001940 -453.994124 -453.993180 -454.035048  28.459 -1549.672381 -1558.099199 -1566.396123 -1447.062737
47386    gdb_47387                O=C1NCCC(N1)C#C       2.53399    1.408140    1.147320   3.9943   74.05 -0.2407  0.0314  0.2721  1108.7519  0.138029 -418.023911 -418.015622 -418.014678 -418.057010  31.533 -1699.792614 -1709.700354 -1719.183270 -1584.062384
47387    gdb_47388                O=C1NCCC(N1)C#N       2.58507    1.402510    1.142800   4.3073   69.16 -0.2559  0.0123  0.2682  1087.1483  0.127486 -434.129945 -434.121936 -434.120992 -434.162986  29.670 -1617.725732 -1626.919994 -1635.809914 -1508.336481
47388    gdb_47389                O=C1NCCC(O1)C#C       2.51230    1.474350    1.217190   5.1919   70.41 -0.2535  0.0208  0.2743  1062.0299  0.125181 -437.897299 -437.889158 -437.888214 -437.930384  30.401 -1632.613383 -1641.725441 -1650.615361 -1523.611932
47389    gdb_47390                O=C1NCCC(O1)C#N       2.55796    1.473030    1.215540   5.5577   65.57 -0.2698  0.0003  0.2701  1039.5628  0.114681 -454.001350 -453.993520 -453.992575 -454.034334  28.484 -1549.302151 -1557.720184 -1566.016480 -1446.614695
47390    gdb_47391                O=C1OCCC(O1)C#C       2.69047    1.427630    1.182760   5.6823   67.19 -0.2799  0.0109  0.2908  1058.4391  0.112350 -457.767783 -457.759832 -457.758887 -457.800998  29.179 -1563.611866 -1571.954598 -1580.250895 -1461.429555
47391    gdb_47392                O=C1OCCC(O1)C#N       2.77331    1.413940    1.165080   5.4616   62.37 -0.2999 -0.0101  0.2898  1041.5645  0.101821 -473.870347 -473.862714 -473.861770 -473.903394  27.286 -1479.367528 -1487.020627 -1494.724555 -1383.457170
47392    gdb_47393                 N=C1OCCC11CCC1       2.68745    1.537440    1.191190   2.8441   79.57 -0.2536  0.0269  0.2805  1103.5981  0.173266 -403.165355 -403.157358 -403.156414 -403.198069  31.058 -1936.811549 -1949.568807 -1960.830711 -1801.091392
47393    gdb_47394                 N=C1OCCC11CCO1       2.72476    1.642940    1.263240   2.6600   72.57 -0.2457  0.0110  0.2567  1033.8529  0.149321 -439.087413 -439.079608 -439.078664 -439.120141  29.493 -1751.569009 -1762.669016 -1772.744928 -1628.972576
47394    gdb_47395                 N=C1OCCC11COC1       2.77454    1.529930    1.186040   3.5220   72.25 -0.2497  0.0156  0.2654  1064.3652  0.149464 -439.081700 -439.073881 -439.072937 -439.114613  29.237 -1747.984050 -1759.075272 -1769.151184 -1625.503706
47395    gdb_47396                 N=C1OCOC11CCC1       2.78767    1.628850    1.250970   1.6053   72.61 -0.2644  0.0200  0.2843  1035.9372  0.149091 -439.092063 -439.084284 -439.083340 -439.124649  29.592 -1754.486926 -1765.603248 -1775.679160 -1631.801386
47396    gdb_47397                 N=C1OCOC11CNC1       2.82947    1.599980    1.231750   2.7439   69.23 -0.2289  0.0158  0.2447  1026.4767  0.137593 -455.125593 -455.117811 -455.116866 -455.158456  28.864 -1626.923132 -1637.148391 -1646.630679 -1510.788786
47397    gdb_47398                 N=C1OCOC11COC1       2.87122    1.580430    1.215400   2.9421   65.51 -0.2570  0.0053  0.2622  1015.2219  0.125003 -475.005970 -474.998302 -474.997357 -475.038868  27.888 -1564.129561 -1573.537803 -1582.427096 -1454.754742
47398    gdb_47399             C1CC(=O)C2(C1)CCC2       2.58494    1.520850    1.169580   2.6722   82.10 -0.2319 -0.0158  0.2161  1137.3451  0.183916 -387.121457 -387.113176 -387.112231 -387.154563  32.237 -2057.869330 -2071.337556 -2083.191828 -1916.017783
47399    gdb_47400                 O=C1CCCC11CCO1       2.62090    1.626760    1.248060   2.4626   74.97 -0.2253 -0.0278  0.1975  1064.0034  0.159875 -423.042737 -423.034600 -423.033655 -423.075936  30.755 -1872.138589 -1883.919442 -1894.587723 -1743.460338
47400    gdb_47401             C1CC(=O)C2(C1)COC2       2.68670    1.510460    1.166710   3.5941   74.61 -0.2432 -0.0273  0.2159  1097.4116  0.160192 -423.037904 -423.029834 -423.028890 -423.071173  30.368 -1869.105838 -1880.928735 -1891.597643 -1740.471513
47401    gdb_47402               C1CNC2(C1=O)COC2       2.73593    1.534780    1.181090   3.5850   71.29 -0.2282 -0.0314  0.1968  1070.7532  0.148639 -439.076391 -439.068364 -439.067420 -439.109757  29.911 -1744.652605 -1755.613305 -1765.689217 -1622.456522
47402    gdb_47403             C1CC2(C1)C(=O)CCO2       2.71713    1.598940    1.229660   1.7003   75.40 -0.2371 -0.0239  0.2132  1068.2533  0.159811 -423.044211 -423.036178 -423.035233 -423.077105  30.800 -1873.063537 -1884.909652 -1895.577932 -1744.193896
47403    gdb_47404               C1COC2(C1=O)COC2       2.77679    1.560330    1.197290   3.3233   68.16 -0.2478 -0.0374  0.2104  1046.6349  0.135774 -458.958401 -458.950483 -458.949539 -458.991636  29.068 -1682.883757 -1693.024302 -1702.507218 -1567.343034
47404    gdb_47405                 O=C1CNCC11CCO1       2.65294    1.634220    1.255080   1.8986   71.25 -0.2155 -0.0332  0.1823  1039.5473  0.148798 -439.077857 -439.069820 -439.068876 -439.110973  29.989 -1745.572533 -1756.526958 -1766.602870 -1623.219573
47405    gdb_47406               C1CC2(C1)COCC2=O       2.65868    1.531620    1.182320   1.8569   75.30 -0.2394 -0.0267  0.2127  1093.1416  0.159970 -423.035974 -423.027901 -423.026957 -423.068975  30.579 -1867.894745 -1879.715760 -1890.384668 -1739.092248
47406    gdb_47407                 O=C1COCC11CCO1       2.78048    1.583030    1.221030   2.0692   67.95 -0.2306 -0.0392  0.1913  1036.3383  0.135950 -458.954205 -458.946302 -458.945358 -458.987378  29.035 -1680.250729 -1690.400687 -1699.883603 -1564.671101
47407    gdb_47408             C1C(=O)C2(CO1)COC2       2.76524    1.519650    1.176780   2.0547   67.91 -0.2501 -0.0390  0.2111  1053.6864  0.136154 -458.951523 -458.943662 -458.942718 -458.984621  28.748 -1678.567750 -1688.744063 -1698.226979 -1562.941059
47408    gdb_47409               C1CC2(C1)CCNC2=O       2.65014    1.541050    1.182150   3.5557   78.99 -0.2354  0.0318  0.2672  1107.9583  0.173615 -403.191515 -403.183397 -403.182453 -403.224339  31.372 -1953.227184 -1965.908513 -1977.170417 -1817.576053
47409    gdb_47410                 O=C1NCCC11CCO1       2.70718    1.640570    1.250310   3.3542   71.98 -0.2268  0.0174  0.2442  1039.0524  0.149533 -439.113662 -439.105677 -439.104732 -439.146673  29.886 -1768.040493 -1779.027548 -1789.102833 -1645.621645
47410    gdb_47411               C1CNC(=O)C12COC2       2.74940    1.533290    1.178450   4.6607   71.60 -0.2460  0.0214  0.2675  1068.0643  0.149844 -439.108265 -439.100335 -439.099391 -439.141235  29.545 -1764.653827 -1775.675395 -1785.751307 -1642.209251
47411    gdb_47412               C1CC2(C1)CCOC2=O       2.71357    1.538410    1.195660   4.1769   74.57 -0.2602  0.0109  0.2710  1085.1489  0.161169 -423.067403 -423.059527 -423.058583 -423.100103  30.081 -1887.616725 -1899.561359 -1910.230267 -1758.625348
47412    gdb_47413                 O=C1OCCC11CCN1       2.78232    1.608880    1.250940   3.2127   70.89 -0.2323  0.0056  0.2379  1035.8498  0.150017 -439.109229 -439.101491 -439.100547 -439.141751  29.338 -1765.258746 -1776.400795 -1786.476707 -1642.533045
47413    gdb_47414                 O=C1OCCC11CCO1       2.75492    1.645090    1.267870   4.0963   67.60 -0.2457 -0.0047  0.2410  1015.7253  0.137129 -458.988050 -458.980349 -458.979405 -459.020782  28.575 -1701.488771 -1711.765486 -1721.248402 -1585.632412
47414    gdb_47415               C1COC(=O)C12COC2       2.80830    1.533780    1.192780   4.2654   67.32 -0.2584 -0.0006  0.2578  1044.8725  0.137338 -458.983118 -458.975428 -458.974483 -459.015982  28.262 -1698.393897 -1708.677514 -1718.159803 -1582.620369
47415    gdb_47416             C1CC2(C1)C(=O)OCO2       2.82652    1.634630    1.257540   2.7229   67.97 -0.2670  0.0027  0.2697  1016.4463  0.136822 -458.993532 -458.985838 -458.984893 -459.026181  28.681 -1704.928775 -1715.209883 -1724.692171 -1589.020333
47416    gdb_47417             C1C2(CN1)C(=O)OCO2       2.86603    1.608460    1.239130   3.8383   64.62 -0.2375 -0.0014  0.2360  1006.3379  0.125420 -475.027019 -475.019359 -475.018414 -475.059836  27.909 -1577.337998 -1586.751260 -1595.640553 -1467.912351
47417    gdb_47418             C1C2(CO1)C(=O)OCO2       2.90586    1.584510    1.220660   3.1511   60.92 -0.2649 -0.0124  0.2525   996.4963  0.112785 -494.906529 -494.898953 -494.898008 -494.939490  26.954 -1514.000377 -1522.577797 -1530.874094 -1411.402655
47418    gdb_47419                 N=C1OCCC1C1CC1       2.72020    1.337960    1.008990   2.9241   79.83 -0.2521  0.0297  0.2819  1222.0842  0.172822 -403.158273 -403.149912 -403.148967 -403.192016  31.637 -1932.367530 -1944.896375 -1956.157651 -1797.293080
47419    gdb_47420                 N=C1OCCC1C1CN1       2.75824    1.338120    1.006730   2.3575   76.20 -0.2452  0.0210  0.2662  1198.1183  0.161729 -419.197882 -419.189683 -419.188739 -419.231451  30.629 -1808.618362 -1820.359683 -1831.028591 -1679.812100
47420    gdb_47421                 N=C1OCCC1C1CO1       2.79979    1.332620    1.000200   2.0319   72.55 -0.2605  0.0195  0.2800  1183.5177  0.148813 -439.080619 -439.072453 -439.071509 -439.114439  29.928 -1747.305713 -1758.179189 -1768.255101 -1625.394520
47421    gdb_47422                 N=C1OCCC1N1CC1       2.72198    1.458060    1.081450   2.5389   77.03 -0.2416  0.0232  0.2648  1146.7879  0.161165 -419.193424 -419.185354 -419.184410 -419.226487  30.571 -1805.820927 -1817.643197 -1828.312105 -1676.697145
47422    gdb_47423                 N=C1OCOC1C1CC1       2.86767    1.358380    1.006330   1.7071   72.97 -0.2645  0.0193  0.2838  1183.1907  0.148653 -439.081216 -439.073031 -439.072086 -439.114876  30.129 -1747.680336 -1758.541889 -1768.617174 -1625.668741
47423    gdb_47424                 N=C1OCOC1C1CN1       2.91308    1.419250    1.090080   3.1823   69.24 -0.2471  0.0138  0.2610  1109.8858  0.137790 -455.122102 -455.114242 -455.113298 -455.155195  28.893 -1624.732498 -1634.908811 -1644.391727 -1508.742479
47424    gdb_47425                 N=C1OCOC1C1CO1       2.80901    1.530020    1.219630   1.7273   65.27 -0.2665  0.0160  0.2825  1030.0187  0.125119 -475.004078 -474.996382 -474.995437 -475.036848  28.123 -1562.942314 -1572.332986 -1581.222279 -1453.487174
47425    gdb_47426                 O=C1CCCC1C1CC1       2.89159    1.232550    0.917410   2.6084   82.42 -0.2292 -0.0125  0.2167  1311.5962  0.183307 -387.115421 -387.106797 -387.105853 -387.149449  32.901 -2054.081686 -2067.334676 -2079.189576 -1912.808702
47426    gdb_47427                 O=C1CCCC1C1CN1       2.91980    1.236670    0.920700   2.8591   78.84 -0.2344 -0.0208  0.2136  1283.1857  0.172181 -403.155086 -403.146619 -403.145675 -403.189038  31.899 -1930.367659 -1942.829987 -1954.091891 -1795.424358
47427    gdb_47428                 O=C1CCCC1C1CO1       2.95334    1.236180    0.921080   2.1301   75.20 -0.2414 -0.0221  0.2193  1264.2461  0.159357 -423.037956 -423.029570 -423.028626 -423.071961  31.151 -1869.138468 -1880.763072 -1891.431980 -1740.965990
47428    gdb_47429                 O=C1CCCC1N1CC1       2.93795    1.323470    0.965880   2.7091   79.62 -0.2296 -0.0178  0.2118  1240.7856  0.171429 -403.148809 -403.140408 -403.139464 -403.182405  31.919 -1926.428785 -1938.932529 -1950.194433 -1791.262091
47429    gdb_47430             C1CC(=O)N(C1)C2CC2       3.18016    1.314620    1.028920   3.5826   80.11 -0.2214  0.0315  0.2529  1206.8801  0.172982 -403.180746 -403.172369 -403.171425 -403.214474  31.626 -1946.469540 -1958.988344 -1970.250248 -1811.385677
47430    gdb_47431                 O=C1CCNC1C1CN1       2.74478    1.336900    0.990990   2.7327   75.27 -0.2230 -0.0267  0.1963  1210.1593  0.160952 -419.190169 -419.181783 -419.180839 -419.224238  31.258 -1803.778386 -1815.402362 -1826.071270 -1675.285878
47431    gdb_47432                 O=C1CCNC1C1CO1       2.59357    1.494230    1.170490   2.9030   71.22 -0.2240 -0.0226  0.2015  1091.4189  0.148661 -439.075874 -439.067823 -439.066878 -439.109013  30.227 -1744.328183 -1755.273822 -1765.349107 -1621.989656
47432    gdb_47433                 O=C1CCOC1C1CC1       2.77640    1.346120    0.991360   1.6639   75.67 -0.2379 -0.0244  0.2135  1215.7378  0.159327 -423.032788 -423.024368 -423.023423 -423.066757  31.333 -1865.895501 -1877.498770 -1888.167051 -1737.700433
47433    gdb_47434                 O=C1CCOC1C1CN1       2.74448    1.413530    1.091920   2.8053   71.42 -0.2441 -0.0327  0.2114  1132.2343  0.148474 -439.073126 -439.064979 -439.064035 -439.106552  30.138 -1742.603788 -1753.489187 -1763.565099 -1620.445356
47434    gdb_47435                 O=C1CCOC1C1CO1       2.65133    1.521420    1.187710   1.8016   67.75 -0.2452 -0.0288  0.2164  1064.2572  0.135764 -458.956489 -458.948538 -458.947594 -458.989578  29.345 -1681.683959 -1691.803797 -1701.286713 -1566.051621
47435    gdb_47436                 O=C1CNCC1N1CC1       2.98943    1.325420    0.969750   2.6156   75.86 -0.2207 -0.0229  0.1978  1214.5652  0.160320 -419.183657 -419.175359 -419.174415 -419.217159  31.209 -1799.692047 -1811.371244 -1822.040152 -1670.843741
47436    gdb_47437                 O=C1COCC1C1CC1       2.98417    1.237580    0.923130   1.7843   75.36 -0.2365 -0.0242  0.2123  1263.9178  0.159424 -423.029925 -423.021554 -423.020610 -423.063670  31.236 -1864.098943 -1875.732960 -1886.401868 -1735.763313
47437    gdb_47438                 O=C1COCC1C1CN1       3.01730    1.241760    0.926790   1.2264   71.87 -0.2410 -0.0326  0.2084  1235.3828  0.148265 -439.069023 -439.060812 -439.059868 -439.102685  30.243 -1740.029119 -1750.874357 -1760.950269 -1618.018779
47438    gdb_47439                 O=C1COCC1C1CO1       3.05138    1.241370    0.927060   0.5614   68.21 -0.2490 -0.0344  0.2146  1216.5256  0.135410 -458.951577 -458.943439 -458.942495 -458.985350  29.499 -1678.601635 -1688.604129 -1698.087045 -1563.398513
47439    gdb_47440                 O=C1COCC1N1CC1       3.03827    1.330740    0.973840   1.8692   72.51 -0.2395 -0.0294  0.2101  1192.4394  0.147506 -439.062221 -439.054055 -439.053110 -439.095600  30.284 -1735.760803 -1746.634278 -1756.709563 -1613.572878
47440    gdb_47441                 O=C1NCCC1C1CC1       2.70401    1.341920    0.998800   3.5801   79.13 -0.2311  0.0355  0.2666  1226.7754  0.173093 -403.184590 -403.176078 -403.175133 -403.218537  32.010 -1948.881684 -1961.315775 -1972.577052 -1813.935246
47441    gdb_47442                 O=C1NCCC1C1CN1       2.73527    1.342980    0.998050   3.2759   75.53 -0.2351  0.0268  0.2619  1202.1994  0.162041 -419.224341 -419.216007 -419.215062 -419.258087  30.982 -1825.221623 -1836.878230 -1847.546511 -1696.526430
47442    gdb_47443                 O=C1NCCC1C1CO1       3.01699    1.264010    0.934190   3.2169   72.20 -0.2439  0.0271  0.2710  1226.3229  0.149159 -439.108458 -439.100245 -439.099300 -439.142113  30.263 -1764.774936 -1775.618919 -1785.694204 -1642.760204
47443    gdb_47444                 O=C1NCCC1N1CC1       2.70809    1.460790    1.066400   3.0612   76.35 -0.2344  0.0284  0.2628  1152.8745  0.161454 -419.219349 -419.211155 -419.210210 -419.252568  30.916 -1822.089098 -1833.833557 -1844.501837 -1693.063208
47444    gdb_47445                 C1CC1N2CCNC2=O       3.00558    1.407190    1.034680   3.6811   76.26 -0.2267  0.0645  0.2912  1168.4334  0.161910 -419.238980 -419.230706 -419.229761 -419.272545  30.928 -1834.407727 -1846.101985 -1856.770266 -1705.598955
47445    gdb_47446                 O=C1OCCC1C1CC1       2.75989    1.341360    1.010660   4.1632   74.86 -0.2547  0.0140  0.2687  1202.5754  0.160697 -423.060560 -423.052326 -423.051382 -423.094273  30.676 -1883.322681 -1895.042667 -1905.711575 -1754.966970
47446    gdb_47447                 O=C1OCCC1C1CN1       2.79511    1.340780    1.008520   3.3064   71.34 -0.2506  0.0049  0.2555  1178.9185  0.149590 -439.099645 -439.091577 -439.090632 -439.133192  29.670 -1759.244699 -1770.179671 -1780.254956 -1637.162196
47447    gdb_47448                 O=C1OCCC1C1CO1       3.10497    1.259080    0.940700   2.7252   67.96 -0.2685  0.0054  0.2739  1203.9516  0.136685 -458.983870 -458.975916 -458.974972 -459.017363  28.961 -1698.865783 -1708.983738 -1718.466654 -1583.486959
47448    gdb_47449                 O=C1OCCC1N1CC1       2.75941    1.460840    1.080790   4.0483   72.07 -0.2492  0.0074  0.2566  1128.8811  0.148975 -439.094592 -439.086631 -439.085687 -439.127694  29.640 -1756.073896 -1767.076012 -1777.151924 -1633.712151
47449    gdb_47450                 C1CC1N2CCOC2=O       3.08235    1.382220    1.018140   4.6197   72.18 -0.2461  0.0510  0.2972  1163.2778  0.149356 -439.118302 -439.110229 -439.109284 -439.151634  29.710 -1770.952135 -1781.883969 -1791.959254 -1648.734717
47450    gdb_47451                 O=C1OCOC1C1CC1       2.91437    1.356440    1.004300   2.7632   68.29 -0.2688  0.0019  0.2708  1166.7995  0.136441 -458.982624 -458.974543 -458.973599 -459.016349  29.190 -1698.083907 -1708.122169 -1717.605085 -1582.850664
47451    gdb_47452                 O=C1OCOC1C1CN1       2.92826    1.422420    1.095640   3.8774   64.41 -0.2542 -0.0048  0.2493  1089.6377  0.125542 -475.022967 -475.015232 -475.014288 -475.056019  27.959 -1574.795331 -1584.161531 -1593.051451 -1465.517149
47452    gdb_47453                 O=C1OCOC1C1CO1       2.81758    1.537270    1.223570   3.3498   60.43 -0.2728 -0.0021  0.2707  1010.2289  0.112934 -494.904637 -494.897086 -494.896142 -494.937336  27.151 -1512.813130 -1521.406238 -1529.703162 -1410.051001
47453    gdb_47454                  N=C1OCCC1CC#C       2.95704    1.228170    0.972650   3.2682   78.25 -0.2534  0.0252  0.2786  1225.7423  0.147823 -401.935209 -401.926525 -401.925581 -401.969099  32.215 -1792.735482 -1803.284536 -1813.360448 -1671.124238
47454    gdb_47455                  N=C1OCCC1CC#N       3.38357    1.118600    0.897980   6.2775   73.60 -0.2711  0.0125  0.2836  1258.9265  0.137635 -418.045229 -418.036955 -418.036011 -418.078867  30.122 -1713.169851 -1723.087003 -1732.569919 -1597.777849
47455    gdb_47456                  N=C1OCCN1CC#C       2.80348    1.287210    1.043790   3.2929   75.19 -0.2278  0.0363  0.2641  1171.6287  0.136610 -417.988116 -417.979574 -417.978630 -418.021964  31.279 -1677.330929 -1687.079909 -1696.562825 -1562.070704
47456    gdb_47457                  N=C1OCCN1CC#N       2.81965    1.302710    1.052970   4.4693   70.32 -0.2455  0.0163  0.2618  1139.4607  0.126306 -434.094944 -434.086768 -434.085824 -434.128606  29.230 -1595.762290 -1604.851757 -1613.741677 -1486.762721
47457    gdb_47458                  N=C1OCOC1CC#C       3.29200    1.139900    0.907070   1.7209   71.77 -0.2627  0.0087  0.2714  1244.3592  0.123615 -437.860558 -437.852037 -437.851093 -437.894558  30.697 -1609.558075 -1618.431680 -1627.321600 -1501.130795
47458    gdb_47459                  N=C1OCOC1CC#N       3.35728    1.121860    0.871940   4.1439   66.97 -0.2898 -0.0034  0.2865  1243.7730  0.113434 -453.969292 -453.961233 -453.960289 -454.002884  28.544 -1529.185467 -1537.459801 -1545.756725 -1426.879537
47459    gdb_47460                  O=C1CCCC1CC#C       3.25122    1.099850    0.884310   3.1757   80.97 -0.2339 -0.0168  0.2171  1327.0185  0.158271 -385.893670 -385.884687 -385.883742 -385.928035  33.515 -1915.273557 -1926.524166 -1937.192447 -1787.583006
47460    gdb_47461                  O=C1CCCC1CC#N       3.29615    1.106020    0.889580   6.2613   75.94 -0.2514 -0.0305  0.2209  1293.8926  0.148144 -402.002216 -401.993631 -401.992687 -402.036317  31.368 -1834.782978 -1845.394155 -1855.470067 -1713.304138
47461    gdb_47462                  C#CCN1CCCC1=O       2.78377    1.219850    0.962660   3.5113   78.39 -0.2424  0.0252  0.2676  1248.7053  0.148056 -401.962408 -401.953641 -401.952697 -401.996556  32.084 -1809.803099 -1820.300070 -1830.375982 -1688.353753
47462    gdb_47463              C1CC(=O)N(C1)CC#N       2.79894    1.227370    0.967360   4.4017   73.48 -0.2595  0.0068  0.2663  1218.8474  0.137689 -418.068977 -418.060564 -418.059619 -418.102966  30.052 -1728.071935 -1737.901863 -1747.384152 -1612.900188
47463    gdb_47464                  O=C1CCNC1CC#N       3.06579    1.112540    0.869250   4.6267   72.71 -0.2412 -0.0426  0.1986  1288.7382  0.136851 -418.040790 -418.032241 -418.031296 -418.075111  30.824 -1710.384339 -1720.128926 -1729.611214 -1595.420925
47464    gdb_47465                  O=C1CCOC1CC#C       3.10424    1.135480    0.891260   1.9292   74.59 -0.2458 -0.0343  0.2115  1279.1675  0.134326 -421.812375 -421.803653 -421.802709 -421.846552  31.892 -1727.926980 -1737.563636 -1747.046552 -1613.233395
47465    gdb_47466                  O=C1CCOC1CC#N       3.11651    1.136070    0.890030   4.5228   69.44 -0.2654 -0.0493  0.2160  1252.5517  0.124093 -437.919883 -437.911531 -437.910587 -437.953913  29.780 -1646.785046 -1655.764700 -1664.654620 -1538.376592
47466    gdb_47467                  O=C1CNCC1CC#N       3.37312    1.105480    0.889290   5.1773   72.24 -0.2376 -0.0362  0.2014  1268.4469  0.137020 -418.036775 -418.028297 -418.027353 -418.070794  30.659 -1707.864890 -1717.654030 -1727.136946 -1592.711968
47467    gdb_47468                  O=C1COCC1CC#C       3.39306    1.105210    0.886680   1.8914   73.75 -0.2432 -0.0290  0.2142  1277.6586  0.134373 -421.807440 -421.798710 -421.797765 -421.841579  31.821 -1724.830223 -1734.461859 -1743.944147 -1610.112793
47468    gdb_47469                  O=C1COCC1CC#N       3.43942    1.110410    0.891560   4.7618   68.86 -0.2603 -0.0432  0.2172  1245.3166  0.124183 -437.914780 -437.906443 -437.905499 -437.948662  29.707 -1643.582868 -1652.571934 -1661.461854 -1535.081542
47469    gdb_47470                  O=C1NCCC1CC#C       3.03117    1.217120    0.959350   4.0543   77.67 -0.2352  0.0307  0.2660  1233.3302  0.148118 -401.961779 -401.952940 -401.951996 -401.995888  32.592 -1809.408396 -1819.860186 -1829.936098 -1687.934577
47470    gdb_47471                  O=C1NCCC1CC#N       3.40067    1.132290    0.897600   7.3605   73.02 -0.2530  0.0176  0.2706  1256.4328  0.137888 -418.072017 -418.063592 -418.062647 -418.105815  30.513 -1729.979562 -1739.801960 -1749.284249 -1614.687961
47471    gdb_47472                  C#CCN1CCNC1=O       2.77809    1.277200    1.022060   3.7958   74.40 -0.2413  0.0372  0.2785  1185.1586  0.137232 -418.018875 -418.010342 -418.009398 -418.052612  31.335 -1696.632479 -1706.387106 -1715.870022 -1581.302600
47472    gdb_47473              C1CN(C(=O)N1)CC#N       2.79279    1.290090    1.027270   5.1002   69.57 -0.2585  0.0173  0.2757  1154.9290  0.126858 -434.125728 -434.117533 -434.116588 -434.159288  29.354 -1615.079527 -1624.157072 -1633.046364 -1506.015952
47473    gdb_47474                  O=C1OCCC1CC#C       3.03600    1.237440    0.977930   4.3721   73.38 -0.2568  0.0089  0.2656  1202.7293  0.135711 -421.837457 -421.828895 -421.827951 -421.871370  31.236 -1743.666161 -1753.403218 -1762.886134 -1628.806914
47474    gdb_47475                  O=C1OCCC1CC#N       3.44855    1.139030    0.908560   6.9993   68.72 -0.2790 -0.0046  0.2743  1230.4197  0.125483 -437.946584 -437.938452 -437.937508 -437.980137  29.156 -1663.540164 -1672.657870 -1681.547790 -1554.832388
47475    gdb_47476                  C#CCN1CCOC1=O       2.87205    1.267250    1.018650   4.6025   70.29 -0.2565  0.0274  0.2839  1169.3358  0.124688 -437.895844 -437.887426 -437.886482 -437.929755  30.102 -1631.700358 -1640.638596 -1649.528516 -1523.217229
47476    gdb_47477                C1COC(=O)N1CC#N       2.89360    1.276830    1.021260   4.8361   65.53 -0.2753  0.0066  0.2818  1140.7692  0.114335 -454.001399 -453.993337 -453.992393 -454.035108  28.088 -1549.332899 -1557.605350 -1565.902274 -1447.100387
47477    gdb_47478                  O=C1OCOC1CC#C       3.37619    1.117960    0.871750   2.4367   67.03 -0.2712 -0.0068  0.2644  1254.5539  0.111477 -457.762328 -457.754029 -457.753085 -457.796050  29.666 -1560.188804 -1568.313163 -1576.610087 -1458.324641
47478    gdb_47479                  O=C1OCOC1CC#N       3.38518    1.119720    0.873000   2.7994   62.10 -0.2942 -0.0220  0.2722  1225.4977  0.101211 -473.868646 -473.860711 -473.859766 -473.902218  27.597 -1478.300135 -1485.763727 -1493.467027 -1382.719219
47479    gdb_47480               N=C1CC2(CC2)CCO1       2.80645    1.407080    1.087470   3.1552   80.52 -0.2538  0.0254  0.2792  1159.8630  0.172958 -403.159201 -403.151159 -403.150215 -403.191842  31.736 -1932.949858 -1945.678878 -1956.940782 -1797.183893
47480    gdb_47481               N=C1CC2(CC2)OCO1       3.04762    1.429250    1.126020   2.2078   73.26 -0.2613  0.0176  0.2789  1100.4706  0.148951 -439.083383 -439.075666 -439.074722 -439.115692  30.183 -1749.040148 -1760.195375 -1770.271287 -1626.180788
47481    gdb_47482               N=C1CC2(CN2)CCO1       2.83822    1.437300    1.106240   2.3263   76.98 -0.2487  0.0204  0.2691  1126.3748  0.161843 -419.201389 -419.193514 -419.192570 -419.233938  30.776 -1810.819037 -1822.763670 -1833.432578 -1681.372715
47482    gdb_47483               N=C1CC2(CO2)CCO1       2.93671    1.378120    1.061470   2.5499   73.04 -0.2576  0.0252  0.2828  1135.0969  0.148852 -439.083394 -439.075607 -439.074663 -439.116158  30.131 -1749.047051 -1760.158352 -1770.234264 -1626.473208
47483    gdb_47484               N=C1CCCC2(CC2)O1       2.61549    1.532990    1.113160   3.0425   80.64 -0.2446  0.0242  0.2688  1141.9306  0.172551 -403.161568 -403.153530 -403.152586 -403.194222  31.925 -1934.435172 -1947.166702 -1958.428606 -1798.677365
47484    gdb_47485               N=C1CNCC2(CC2)O1       2.68288    1.539210    1.122100   2.8145   77.16 -0.2256  0.0185  0.2441  1117.5440  0.161436 -419.192569 -419.184628 -419.183684 -419.225226  31.213 -1805.284407 -1817.187625 -1827.856533 -1675.905857
47485    gdb_47486               N=C1COCC2(CC2)O1       2.75069    1.545410    1.128670   2.6104   74.03 -0.2476  0.0148  0.2624  1097.6517  0.148446 -439.069615 -439.061769 -439.060825 -439.102249  30.393 -1740.400604 -1751.474883 -1761.550795 -1617.745185
47486    gdb_47487               N=C1OCCC2(CC2)O1       2.84857    1.526430    1.138140   4.6109   74.22 -0.2398  0.0497  0.2894  1092.2482  0.148631 -439.087045 -439.079194 -439.078250 -439.119831  30.329 -1751.338086 -1762.409227 -1772.485139 -1628.778048
47487    gdb_47488               C1CC12CCNC(=O)C2       2.77169    1.388080    1.066330   3.8117   79.33 -0.2328  0.0352  0.2680  1170.4592  0.173528 -403.189118 -403.181033 -403.180089 -403.221774  31.901 -1951.723045 -1964.425082 -1975.686986 -1815.966493
47488    gdb_47489               C1CC12CCOC(=O)C2       2.86768    1.378990    1.070830   4.4593   75.46 -0.2531  0.0156  0.2688  1151.1434  0.160618 -423.060511 -423.052555 -423.051611 -423.093205  30.917 -1883.291933 -1895.186367 -1905.855275 -1754.296791
47489    gdb_47490               C1CC12CC(=O)OCO2       3.11830    1.403690    1.109270   3.7300   68.28 -0.2632  0.0073  0.2705  1090.8106  0.136485 -458.984479 -458.976808 -458.975864 -459.016958  29.415 -1699.247936 -1709.543476 -1719.026393 -1583.232817
47490    gdb_47491               O=C1CC2(CN2)CCN1       2.81346    1.411330    1.081580   2.7975   75.85 -0.2370  0.0303  0.2672  1138.8547  0.162432 -419.231278 -419.223372 -419.222428 -419.263813  30.937 -1829.574653 -1841.499834 -1852.168742 -1700.119546
47491    gdb_47492               O=C1CC2(CN2)CCO1       2.91572    1.400880    1.085560   3.7763   72.00 -0.2529  0.0106  0.2635  1119.7869  0.149486 -439.102362 -439.094585 -439.093641 -439.134913  29.966 -1760.949641 -1772.067218 -1782.143130 -1638.242139
47492    gdb_47493               O=C1CC2(CO2)CCN1       2.87630    1.412760    1.082390   3.9729   72.35 -0.2402  0.0295  0.2698  1121.1933  0.149402 -439.114200 -439.106323 -439.105379 -439.146831  30.352 -1768.378093 -1779.432919 -1789.508831 -1645.720791
47493    gdb_47494               O=C1CC2(CO2)CCO1       2.97188    1.367210    1.055210   3.2510   67.95 -0.2648  0.0088  0.2736  1119.4087  0.136566 -458.984410 -458.976752 -458.975808 -459.017108  29.256 -1699.204638 -1709.508336 -1718.991252 -1583.326944
47494    gdb_47495             C1CC(=O)CC2(C1)CC2       2.57487    1.432670    1.086370   2.9296   82.36 -0.2306 -0.0089  0.2217  1179.3735  0.184029 -387.121526 -387.113320 -387.112376 -387.154315  32.644 -2057.912628 -2071.427917 -2083.282817 -1915.862161
47495    gdb_47496             C1CC(=O)NC2(C1)CC2       2.72036    1.411130    1.048010   3.8221   80.32 -0.2281  0.0342  0.2622  1182.1374  0.173098 -403.189404 -403.181290 -403.180346 -403.222150  32.189 -1951.902513 -1964.586352 -1975.848256 -1816.202436
47496    gdb_47497             C1CC(=O)OC2(C1)CC2       2.67798    1.494640    1.091480   4.2571   76.08 -0.2542  0.0143  0.2684  1137.3233  0.160246 -423.063104 -423.055152 -423.054208 -423.095829  31.087 -1884.919064 -1896.816007 -1907.484915 -1755.943374
47497    gdb_47498               O=C1CCCC2(CN2)C1       2.63075    1.435820    1.085810   4.2513   78.99 -0.2305 -0.0104  0.2201  1159.0305  0.172733 -403.162533 -403.154473 -403.153529 -403.195232  31.762 -1935.040718 -1947.758443 -1959.020347 -1799.311149
47498    gdb_47499               O=C1CCCC2(CO2)C1       2.65354    1.458050    1.097770   3.8610   75.43 -0.2386 -0.0145  0.2241  1133.9694  0.159900 -423.046536 -423.038557 -423.037612 -423.079226  31.076 -1874.522495 -1886.402496 -1897.070776 -1745.524843
47499    gdb_47500               C1COC2(CC2)CC1=O       2.76770    1.452720    1.122240   1.7838   75.68 -0.2381 -0.0157  0.2224  1120.6797  0.159726 -423.040002 -423.032051 -423.031107 -423.072545  31.295 -1870.422351 -1882.319922 -1892.988830 -1741.332455
47500    gdb_47501               C1CC12CC(=O)CNC2       2.65515    1.429200    1.089830   2.4770   79.05 -0.2118 -0.0147  0.1971  1156.6868  0.172781 -403.156439 -403.148300 -403.147356 -403.189219  32.046 -1931.216678 -1943.884830 -1955.146734 -1795.537937
47501    gdb_47502               C1CC12CNCC(=O)N2       2.81566    1.424740    1.061720   3.9222   77.27 -0.2276  0.0340  0.2616  1152.6838  0.161666 -419.223691 -419.215692 -419.214747 -419.256279  31.527 -1824.813742 -1836.680565 -1847.348845 -1695.391894
47502    gdb_47503               C1CC12CNCC(=O)O2       2.75104    1.500000    1.101130   3.7646   72.55 -0.2286  0.0115  0.2401  1111.0128  0.149078 -439.098454 -439.090602 -439.089658 -439.131065  30.440 -1758.497336 -1769.567850 -1779.643762 -1635.827484
47503    gdb_47504               O=C1CNCC2(CN2)C1       2.74019    1.434090    1.087060   4.5755   75.91 -0.2277 -0.0136  0.2141  1137.3435  0.161248 -419.195978 -419.188003 -419.187059 -419.228648  31.107 -1807.423585 -1819.305468 -1829.974376 -1678.053192
47504    gdb_47505               O=C1CNCC2(CO2)C1       2.79290    1.393170    1.052650   2.6688   71.69 -0.2364 -0.0194  0.2169  1139.0627  0.148206 -439.077946 -439.070016 -439.069072 -439.110928  30.535 -1745.628382 -1756.649950 -1766.725862 -1623.191335
47505    gdb_47506               C1CC12CC(=O)COC2       2.73723    1.423020    1.084350   2.8107   75.67 -0.2306 -0.0207  0.2099  1143.3889  0.159767 -423.033048 -423.025003 -423.024059 -423.065811  31.222 -1866.058654 -1877.897239 -1888.566147 -1737.106809
47506    gdb_47507               C1CC12COCC(=O)N2       2.86007    1.433240    1.071890   3.6769   73.60 -0.2373  0.0275  0.2648  1129.7617  0.148887 -439.102403 -439.094472 -439.093528 -439.135012  30.759 -1760.975369 -1771.996310 -1782.072222 -1638.304262
47507    gdb_47508               C1CC12COCC(=O)O2       2.81607    1.513420    1.114170   3.5226   69.45 -0.2538  0.0067  0.2605  1087.1531  0.136137 -458.975673 -458.967937 -458.966993 -459.008213  29.561 -1693.722092 -1703.976844 -1713.459760 -1577.745251
47508    gdb_47509               O=C1COCC2(CN2)C1       2.79898    1.407780    1.072710   2.8248   72.18 -0.2377 -0.0247  0.2130  1128.3845  0.148519 -439.073478 -439.065594 -439.064650 -439.106151  30.315 -1742.824671 -1753.875105 -1763.951017 -1620.193725
47509    gdb_47510               O=C1COCC2(CO2)C1       2.83490    1.400410    1.061040   1.7036   67.97 -0.2458 -0.0278  0.2180  1117.3166  0.135484 -458.955541 -458.947709 -458.946765 -458.988540  29.694 -1681.089081 -1691.283592 -1700.766508 -1565.400267
47510    gdb_47511               C1CC12CCOC(=O)N2       2.98343    1.407520    1.073820   5.2550   73.10 -0.2376  0.0597  0.2973  1127.5717  0.149341 -439.122634 -439.114727 -439.113783 -439.155370  30.585 -1773.670504 -1784.706505 -1794.782417 -1651.079090
47511    gdb_47512               C1CC12CCNC(=O)N2       2.84142    1.431930    1.076860   4.1258   76.52 -0.2248  0.0681  0.2929  1142.1339  0.161848 -419.248915 -419.240721 -419.239777 -419.281789  31.984 -1840.642029 -1852.386488 -1863.055396 -1711.399648
47512    gdb_47513               C1CC12CCNC(=O)O2       2.78102    1.527110    1.133500   5.0452   72.67 -0.2497  0.0604  0.3102  1092.6062  0.149429 -439.124871 -439.116993 -439.116049 -439.157484  30.474 -1775.074241 -1786.128440 -1796.204352 -1652.405645
47513    gdb_47514               C1CC12CCOC(=O)O2       2.90902    1.500780    1.127600   5.6379   69.30 -0.2706  0.0448  0.3155  1079.7515  0.136633 -458.995704 -458.988040 -458.987096 -459.028297  29.250 -1706.291725 -1716.591658 -1726.074574 -1590.348142
47514    gdb_47515                 N=C1OCCC2CC1C2       2.56866    1.759670    1.290740   3.2057   80.01 -0.2513  0.0217  0.2730  1036.2529  0.174699 -403.152839 -403.145466 -403.144522 -403.184484  30.011 -1928.957646 -1942.106470 -1953.368374 -1792.566682
47515    gdb_47516                 N=C1OCCC2CC1O2       2.67258    1.815830    1.328410   3.2084   72.71 -0.2575  0.0072  0.2648   984.8531  0.150609 -439.078707 -439.071535 -439.070591 -439.110247  28.569 -1746.105916 -1757.603136 -1767.679048 -1622.764002
47516    gdb_47517                 N=C1OCCN2CC1C2       2.68584    1.777960    1.313770   2.1495   76.52 -0.2166  0.0148  0.2314  1003.1211  0.162918 -419.180362 -419.173147 -419.172203 -419.211865  29.152 -1797.624405 -1809.983195 -1820.652103 -1667.521709
47517    gdb_47518                 N=C1OCOC2CC1C2       2.69517    1.804680    1.333930   2.1860   72.77 -0.2604  0.0143  0.2747   978.7729  0.150691 -439.077146 -439.070077 -439.069132 -439.108550  28.493 -1745.126374 -1756.688228 -1766.763512 -1621.699119
47518    gdb_47519                 O=C1CCCC2CC1C2       2.41683    1.713350    1.248290   3.1400   81.36 -0.2303 -0.0074  0.2229  1075.0313  0.185673 -387.114826 -387.107188 -387.106244 -387.146794  31.057 -2053.708318 -2067.580032 -2079.434932 -1911.142665
47519    gdb_47520                 O=C1CCCC2CC1O2       2.50063    1.780040    1.302400   3.0399   74.09 -0.2314 -0.0184  0.2130  1016.2334  0.161660 -423.042669 -423.035298 -423.034354 -423.074360  29.531 -1872.095918 -1884.357444 -1895.026352 -1742.471384
47520    gdb_47521                 O=C1CCOC2CC1C2       2.54547    1.740820    1.281120   1.9487   74.65 -0.2362 -0.0143  0.2219  1019.6000  0.161430 -423.032100 -423.024728 -423.023784 -423.063808  29.708 -1865.463775 -1877.724674 -1888.393582 -1735.849909
47521    gdb_47522                 O=C1CNCC2CC1O2       2.54621    1.813370    1.325540   2.9404   70.94 -0.2200 -0.0249  0.1951   985.4760  0.150235 -439.078164 -439.070844 -439.069899 -439.109877  29.077 -1745.765179 -1757.169527 -1767.244812 -1622.531824
47522    gdb_47523                 O=C1COCC2CC1C2       2.50949    1.777240    1.287140   3.2306   74.79 -0.2309 -0.0168  0.2142  1017.9799  0.161599 -423.030367 -423.022991 -423.022047 -423.062143  29.486 -1864.376302 -1876.634690 -1887.303599 -1734.805106
47523    gdb_47524                 O=C1COCC2CC1O2       2.61538    1.826030    1.332970   2.8211   67.56 -0.2376 -0.0316  0.2060   965.0377  0.137447 -458.955484 -458.948314 -458.947370 -458.987129  28.046 -1681.053313 -1691.663235 -1701.146151 -1564.514851
47524    gdb_47525                 O=C1NCCC2CC1C2       2.51982    1.734940    1.260790   3.8072   78.47 -0.2308  0.0260  0.2568  1047.5115  0.175401 -403.180169 -403.172752 -403.171808 -403.211855  30.132 -1946.107467 -1959.228680 -1970.490584 -1809.742231
47525    gdb_47526                 O=C1NCCC2CC1O2       2.60875    1.780250    1.291380   4.4273   71.33 -0.2324  0.0097  0.2421   999.8729  0.151235 -439.104016 -439.096811 -439.095867 -439.135564  28.691 -1761.987541 -1773.464053 -1783.539965 -1638.650647
47526    gdb_47527                 O=C1NCCN2CC1C2       2.63641    1.752770    1.282280   2.8542   75.11 -0.2118  0.0190  0.2308  1014.2395  0.163594 -419.208069 -419.200799 -419.199855 -419.239624  29.271 -1815.010797 -1827.335073 -1838.003981 -1684.940731
47527    gdb_47528                 O=C1OCCC2CC1C2       2.56983    1.758740    1.287250   4.4866   74.74 -0.2535  0.0088  0.2623  1019.6908  0.162452 -423.052192 -423.044904 -423.043960 -423.083897  29.152 -1878.071686 -1890.385295 -1901.054203 -1748.455937
47528    gdb_47529                 O=C1OCCC2CC1N2       2.62003    1.797430    1.314350   4.7521   71.17 -0.2370  0.0078  0.2448   989.5234  0.150909 -439.091816 -439.084621 -439.083677 -439.123428  28.604 -1754.331931 -1765.814719 -1775.890631 -1631.035198
47529    gdb_47530                 O=C1OCCC2CC1O2       2.65263    1.829800    1.330830   4.2335   67.40 -0.2522 -0.0032  0.2490   965.9881  0.138284 -458.977404 -458.970326 -458.969381 -459.008958  27.734 -1694.808310 -1705.475963 -1714.958252 -1578.212745
47530    gdb_47531                 O=C1OCCN2CC1C2       2.68906    1.775140    1.308300   3.1723   71.36 -0.2227  0.0010  0.2237   987.3175  0.150648 -439.079214 -439.072075 -439.071131 -439.110790  28.299 -1746.424063 -1757.941991 -1768.017903 -1623.104739
47531    gdb_47532                 O=C1OCOC2CC1C2       2.69761    1.804320    1.331670   3.8240   67.60 -0.2606  0.0002  0.2608   961.9539  0.138385 -458.976138 -458.969138 -458.968194 -459.007622  27.655 -1694.013884 -1704.730482 -1714.213398 -1577.374393
47532    gdb_47533                 N=C1CC2CC2CCO1       2.66088    1.529890    1.074930   3.0646   80.27 -0.2514  0.0210  0.2724  1144.3788  0.173643 -403.149601 -403.141699 -403.140755 -403.182088  31.238 -1926.925772 -1939.742643 -1951.004547 -1791.063171
47533    gdb_47534                 N=C1CC2CC2OCO1       2.85068    1.575230    1.120010   2.3071   73.12 -0.2588  0.0146  0.2734  1078.1642  0.149732 -439.074623 -439.067056 -439.066112 -439.106814  29.536 -1743.543169 -1754.792523 -1764.868435 -1620.609763
47534    gdb_47535                 N=C1CC2CN2CCO1       2.82683    1.531910    1.090710   2.5458   77.37 -0.2372  0.0165  0.2537  1112.1477  0.161904 -419.184867 -419.177183 -419.176239 -419.217076  30.237 -1800.451333 -1812.515821 -1823.184729 -1670.791658
47535    gdb_47536                 N=C1CC2NC2CCO1       2.69239    1.542820    1.080400   3.2374   76.73 -0.2510  0.0181  0.2691  1118.8505  0.162307 -419.191748 -419.183994 -419.183050 -419.224152  30.393 -1804.769222 -1816.789785 -1827.458693 -1675.231912
47536    gdb_47537                 N=C1CC2OC2CCO1       2.71073    1.551300    1.086010   2.7427   72.66 -0.2625  0.0096  0.2721  1096.5361  0.149417 -439.073715 -439.066034 -439.065089 -439.106121  29.702 -1742.973391 -1754.151209 -1764.226493 -1620.174900
47537    gdb_47538                 N=C1CCCC2CC2O1       2.48171    1.666930    1.118890   2.4182   79.84 -0.2534  0.0133  0.2666  1118.7168  0.173227 -403.149424 -403.141546 -403.140602 -403.181818  31.293 -1926.814703 -1939.646634 -1950.908538 -1790.893743
47538    gdb_47539                 N=C1CCOC2CC2O1       2.65441    1.687440    1.147480   1.8023   73.43 -0.2546  0.0083  0.2629  1063.3705  0.149006 -439.064780 -439.057169 -439.056225 -439.096979  29.774 -1737.366598 -1748.588341 -1758.664254 -1614.438212
47539    gdb_47540                 N=C1CN2CC2CCO1       2.69727    1.587470    1.096130   3.7862   77.55 -0.2345  0.0139  0.2484  1109.2881  0.161801 -419.181081 -419.173361 -419.172417 -419.213352  30.282 -1798.075584 -1810.117481 -1820.786389 -1668.454815
47540    gdb_47541                 N=C1COCC2CC2O1       2.58739    1.722380    1.158350   2.0740   72.96 -0.2487 -0.0009  0.2477  1058.4614  0.149236 -439.058891 -439.051265 -439.050320 -439.091200  29.665 -1733.671198 -1744.883528 -1754.958813 -1610.811838
47541    gdb_47542                 N=C1OCCC2CC2O1       2.73170    1.669630    1.140280   4.0148   73.33 -0.2530  0.0289  0.2820  1067.0648  0.149264 -439.073487 -439.065839 -439.064895 -439.105904  29.671 -1742.830319 -1754.028845 -1764.104757 -1620.038730
47542    gdb_47543                 N=C1OCOC2CC2O1       2.91846    1.702200    1.175270   3.4320   66.42 -0.2629  0.0205  0.2834  1010.6186  0.125265 -474.993997 -474.986681 -474.985737 -475.026124  27.981 -1556.616396 -1566.245521 -1575.135441 -1446.757768
47543    gdb_47544                 O=C1CC2CC2CCN1       2.62733    1.500820    1.042390   3.8745   79.14 -0.2333  0.0333  0.2666  1161.9480  0.174387 -403.179073 -403.171116 -403.170171 -403.211704  31.302 -1945.419717 -1958.202075 -1969.463352 -1809.647477
47544    gdb_47545                 O=C1CC2CC2CCO1       2.69584    1.507200    1.056090   4.4438   75.41 -0.2545  0.0130  0.2674  1136.2704  0.161253 -423.049036 -423.041152 -423.040208 -423.081815  30.453 -1876.091268 -1888.030881 -1898.699789 -1747.149463
47545    gdb_47546                 O=C1CC2CC2OCO1       2.88684    1.557580    1.103350   3.8138   68.31 -0.2620  0.0064  0.2684  1067.8231  0.137257 -458.973879 -458.966312 -458.965368 -459.006394  28.784 -1692.596341 -1702.957142 -1712.440058 -1576.603812
47546    gdb_47547                 O=C1CC2CN2CCO1       2.86435    1.509540    1.074640   3.9604   72.47 -0.2449  0.0072  0.2521  1102.3949  0.149422 -439.084368 -439.076698 -439.075754 -439.116823  29.493 -1749.658244 -1760.842965 -1770.918877 -1626.890501
47547    gdb_47548                 O=C1CC2NC2CCN1       2.65989    1.510950    1.045590   4.0115   75.64 -0.2364  0.0311  0.2675  1137.4509  0.162983 -419.221224 -419.213396 -419.212452 -419.253798  30.500 -1823.265678 -1835.239804 -1845.908712 -1693.835044
47548    gdb_47549                 O=C1CC2NC2CCO1       2.73162    1.516760    1.059460   4.4104   71.96 -0.2577  0.0099  0.2676  1111.8301  0.149845 -439.090991 -439.083249 -439.082305 -439.123666  29.649 -1753.814236 -1764.953776 -1775.029688 -1631.184545
47549    gdb_47550                 O=C1CC2OC2CCN1       2.67986    1.517560    1.049990   3.5722   71.57 -0.2425  0.0223  0.2649  1115.5716  0.150089 -439.103258 -439.095498 -439.094554 -439.135846  29.818 -1761.511889 -1772.640134 -1782.716046 -1638.827605
47550    gdb_47551                 O=C1CC2OC2CCO1       2.75331    1.522540    1.063500   3.3371   67.93 -0.2624  0.0009  0.2633  1090.3402  0.136940 -458.972560 -458.964889 -458.963945 -459.005237  28.966 -1691.768657 -1702.064197 -1711.547113 -1575.877784
47551    gdb_47552                 O=C1CCCC2CC2C1       2.40841    1.565610    1.081850   2.8611   82.15 -0.2314 -0.0084  0.2231  1162.5555  0.185063 -387.114725 -387.106705 -387.105761 -387.147209  32.013 -2053.644939 -2067.276945 -2079.131845 -1911.403082
47552    gdb_47553                 O=C1CCCC2CC2N1       2.52805    1.535390    1.046280   3.6394   79.75 -0.2337  0.0317  0.2655  1163.7272  0.174046 -403.177701 -403.169661 -403.168717 -403.210746  31.410 -1944.558775 -1957.289050 -1968.550954 -1809.046324
47553    gdb_47554                 O=C1CCCC2CC2O1       2.48517    1.704180    1.158230   3.1466   74.76 -0.2586 -0.0069  0.2517  1080.6473  0.160789 -423.047854 -423.040053 -423.039109 -423.080356  30.487 -1875.349552 -1887.341249 -1898.010157 -1746.233928
47554    gdb_47555                 O=C1CCCC2CN2C1       2.45361    1.608630    1.093640   3.8180   79.25 -0.2321 -0.0181  0.2140  1133.2957  0.172954 -403.144783 -403.136886 -403.135942 -403.177187  31.185 -1923.902433 -1936.722442 -1947.984346 -1787.987749
47555    gdb_47556                 O=C1CCCC2NC2C1       2.43714    1.575290    1.085180   2.3722   78.56 -0.2360 -0.0117  0.2243  1138.3756  0.173711 -403.157288 -403.149401 -403.148457 -403.189746  31.179 -1931.749433 -1944.575717 -1955.837621 -1795.868635
47556    gdb_47557                 O=C1CCCC2OC2C1       2.45470    1.583790    1.090860   2.2293   74.56 -0.2411 -0.0198  0.2213  1116.0994  0.160830 -423.039503 -423.031680 -423.030736 -423.071977  30.496 -1870.109224 -1882.087116 -1892.756024 -1740.976030
47557    gdb_47558                 O=C1CCCN2CC2C1       2.55586    1.562100    1.093720   2.9629   79.23 -0.2305 -0.0146  0.2158  1132.0832  0.173000 -403.149260 -403.141379 -403.140435 -403.181634  31.167 -1926.711791 -1939.541840 -1950.803744 -1790.778282
47558    gdb_47559                 O=C1CCOC2CC2C1       2.57213    1.602590    1.120550   1.7995   75.65 -0.2369 -0.0134  0.2235  1099.0373  0.160762 -423.033099 -423.025320 -423.024376 -423.065444  30.542 -1866.090657 -1878.096159 -1888.765067 -1736.876514
47559    gdb_47560                 O=C1CCOC2CC2N1       2.68913    1.648980    1.187520   3.6261   72.39 -0.2414  0.0279  0.2693  1047.7136  0.150016 -439.101155 -439.093611 -439.092667 -439.133130  29.787 -1760.192238 -1771.456024 -1781.531936 -1637.123290
47560    gdb_47561                 O=C1CCOC2CC2O1       2.71498    1.634860    1.113500   2.9904   68.87 -0.2610 -0.0069  0.2541  1063.5755  0.136399 -458.962716 -458.955038 -458.954094 -458.995692  29.088 -1685.591458 -1695.882606 -1705.365522 -1569.888211
47561    gdb_47562                 O=C1CN2CC2CCN1       2.65141    1.568380    1.072010   4.5741   76.25 -0.2319  0.0268  0.2587  1121.2420  0.162436 -419.210956 -419.203156 -419.202212 -419.243411  30.398 -1816.822415 -1828.814112 -1839.483020 -1687.317108
47562    gdb_47563                 O=C1CN2CC2CCO1       2.72461    1.571990    1.084470   5.0403   72.55 -0.2430  0.0081  0.2512  1097.0388  0.149327 -439.080457 -439.072713 -439.071769 -439.113182  29.525 -1747.204057 -1758.342341 -1768.418253 -1624.605741
47563    gdb_47564                 O=C1CNCC2CC2O1       2.53767    1.738080    1.190780   2.6609   71.70 -0.2286 -0.0115  0.2172  1043.1977  0.149521 -439.082914 -439.075202 -439.074258 -439.115312  29.964 -1748.745846 -1759.904211 -1769.980123 -1625.942335
47564    gdb_47565                 O=C1CNCC2CN2C1       2.50506    1.628640    1.109330   3.1501   76.00 -0.2185 -0.0240  0.1945  1102.5305  0.161625 -419.179570 -419.171720 -419.170776 -419.212020  30.669 -1797.127418 -1809.087739 -1819.756647 -1667.618973
47565    gdb_47566                 O=C1CNCC2NC2C1       2.48738    1.595700    1.101690   2.3319   75.35 -0.2144 -0.0170  0.1974  1107.4379  0.162372 -419.191774 -419.183938 -419.182994 -419.224242  30.696 -1804.785537 -1816.754644 -1827.423552 -1675.288388
47566    gdb_47567                 O=C1CNCC2OC2C1       2.50277    1.602270    1.105120   1.3017   71.29 -0.2192 -0.0253  0.1939  1086.9418  0.149466 -439.073198 -439.065422 -439.064478 -439.105694  30.031 -1742.648969 -1753.767173 -1763.843085 -1619.906953
47567    gdb_47568                 O=C1COCC2CC2C1       2.54125    1.576450    1.085730   3.1077   75.36 -0.2319 -0.0216  0.2102  1119.1293  0.160896 -423.025990 -423.018165 -423.017221 -423.058466  30.537 -1861.629695 -1873.606332 -1884.275240 -1732.497756
47568    gdb_47569                 O=C1COCC2CC2N1       2.63365    1.593020    1.086530   3.6040   72.80 -0.2403  0.0261  0.2663  1098.6879  0.150104 -439.093692 -439.085977 -439.085033 -439.126149  29.861 -1755.509138 -1766.665621 -1776.741533 -1632.742650
47569    gdb_47570                 O=C1COCC2CC2O1       2.65045    1.643190    1.102490   3.6054   68.80 -0.2557  0.0020  0.2577  1070.6624  0.136704 -458.960848 -458.953167 -458.952223 -458.993565  29.089 -1684.419271 -1694.708536 -1704.191452 -1568.553499
47570    gdb_47571                 O=C1COCC2CN2C1       2.58235    1.625230    1.098890   3.6802   72.50 -0.2373 -0.0306  0.2067  1088.8372  0.148705 -439.055577 -439.047863 -439.046919 -439.087963  29.744 -1731.591633 -1742.748743 -1752.824655 -1608.780591
47571    gdb_47572                 O=C1COCC2NC2C1       2.57936    1.581300    1.085820   2.5471   71.79 -0.2352 -0.0244  0.2108  1097.1061  0.149535 -439.067669 -439.059978 -439.059034 -439.100102  29.712 -1739.179472 -1750.351014 -1760.426926 -1616.397923
47572    gdb_47573                 O=C1COCC2OC2C1       2.59800    1.586810    1.089320   1.5186   67.82 -0.2401 -0.0328  0.2072  1076.5671  0.136632 -458.948486 -458.940862 -458.939918 -458.980933  29.031 -1676.662005 -1686.987038 -1696.469954 -1560.626806
47573    gdb_47574                 O=C1NC2CC2CCO1       2.72675    1.656430    1.274590   4.4320   71.62 -0.2348  0.0370  0.2718  1017.0544  0.150287 -439.105352 -439.097673 -439.096728 -439.137660  29.879 -1762.825893 -1774.004966 -1784.080251 -1639.965906
47574    gdb_47575                 O=C1NC2CC2OCO1       2.92978    1.692410    1.230960   4.0114   65.15 -0.2569  0.0345  0.2914   987.8022  0.126195 -475.036401 -475.029111 -475.028167 -475.068321  28.060 -1583.225287 -1592.870728 -1601.760648 -1473.236765
47575    gdb_47576                 O=C1NCCC2CC2N1       2.77884    1.528360    1.090950   3.5594   75.83 -0.2286  0.0550  0.2836  1114.5359  0.163493 -419.238530 -419.230771 -419.229827 -419.270832  30.666 -1834.125348 -1846.142773 -1856.811681 -1704.524032
47576    gdb_47577                 O=C1NCCC2CC2O1       2.69062    1.644690    1.223480   4.9130   71.79 -0.2468  0.0515  0.2983  1038.1715  0.150349 -439.103706 -439.095989 -439.095045 -439.136267  29.762 -1761.793013 -1772.948241 -1783.024153 -1639.091786
47577    gdb_47578                 O=C1OCCC2CC2O1       2.80684    1.677380    1.207040   4.7970   67.98 -0.2719  0.0204  0.2922  1019.8333  0.137285 -458.982555 -458.975131 -458.974187 -459.014720  28.582 -1698.040609 -1708.491144 -1717.974060 -1581.828452
47578    gdb_47579                 O=C1OCOC2CC2O1       2.94270    1.752700    1.261570   4.3571   61.36 -0.2818  0.0149  0.2967   957.5387  0.113196 -494.904199 -494.897106 -494.896162 -494.936022  26.913 -1512.538281 -1521.418788 -1529.715712 -1409.226454
47579    gdb_47580                 N=C1OCCC2CCC12       2.28254    1.910530    1.185450   3.1963   79.42 -0.2478  0.0289  0.2767  1074.3012  0.174019 -403.159680 -403.152012 -403.151068 -403.192128  30.339 -1933.250435 -1946.214143 -1957.476047 -1797.363361
47580    gdb_47581                 N=C1OCCC2COC12       2.43335    1.860550    1.170560   4.4687   73.29 -0.2526  0.0033  0.2558  1046.1947  0.150158 -439.074690 -439.067201 -439.066257 -439.107139  28.663 -1743.585212 -1754.883512 -1764.959424 -1620.813704
47581    gdb_47582                 N=C1OCCC2OCC12       2.37580    1.902990    1.172380   2.8479   72.32 -0.2508  0.0179  0.2686  1038.9443  0.150061 -439.081436 -439.073922 -439.072978 -439.114082  28.707 -1747.818388 -1759.101000 -1769.176912 -1625.170499
47582    gdb_47583                 N=C1OCCN2CCC12       2.34277    1.980610    1.211000   2.3570   76.57 -0.2193  0.0264  0.2457  1038.8328  0.162270 -419.196246 -419.188736 -419.187792 -419.228405  29.411 -1807.591758 -1819.765432 -1830.434340 -1677.900708
47583    gdb_47584                 N=C1OCOC2CCC12       2.32392    2.022980    1.227220   2.3192   72.20 -0.2584  0.0204  0.2788  1014.8981  0.150149 -439.085666 -439.078301 -439.077357 -439.117880  28.681 -1750.472751 -1761.848862 -1771.924774 -1627.553778
47584    gdb_47585                 N=C1OCOC2CNC12       2.57512    1.866460    1.203250   2.6508   69.78 -0.2351  0.0078  0.2429  1010.1592  0.138828 -455.120980 -455.113724 -455.112780 -455.152954  27.957 -1624.028433 -1634.583761 -1644.066677 -1507.336231
47585    gdb_47586                 N=C1OCOC2COC12       2.52673    1.937140    1.216610   3.5207   66.23 -0.2630 -0.0070  0.2560   986.1538  0.126150 -474.998534 -474.991344 -474.990399 -475.030757  27.013 -1559.463404 -1569.171596 -1578.060888 -1449.665017
47586    gdb_47587                 O=C1CCCC2CCC12       2.23588    1.822070    1.153230   2.8637   81.46 -0.2326 -0.0104  0.2222  1115.6140  0.184765 -387.118850 -387.110852 -387.109908 -387.151867  31.439 -2056.233414 -2069.879225 -2081.734125 -1914.326019
47587    gdb_47588                 O=C1CCCC2CCN12       2.23524    1.922260    1.119540   4.0067   79.88 -0.2295  0.0340  0.2635  1105.2589  0.174162 -403.187910 -403.180123 -403.179179 -403.220366  30.324 -1950.965014 -1963.854049 -1975.115953 -1815.082960
47588    gdb_47589                 O=C1CCCC2COC12       2.32608    1.777820    1.167310   3.8918   74.83 -0.2357 -0.0309  0.2048  1077.1052  0.161431 -423.034478 -423.026784 -423.025840 -423.067214  29.547 -1866.955992 -1879.014832 -1889.683740 -1737.987204
47589    gdb_47590                 O=C1CCCC2OCC12       2.26515    1.866160    1.147630   2.8626   74.22 -0.2397 -0.0224  0.2172  1075.2939  0.160831 -423.040603 -423.032800 -423.031856 -423.073743  29.782 -1870.799484 -1882.789926 -1893.458834 -1742.084211
47590    gdb_47591                 O=C1CCNC2CNC12       2.38713    1.781970    1.164800   3.2876   75.64 -0.2180 -0.0184  0.1996  1071.6646  0.162405 -419.195284 -419.187584 -419.186639 -419.227772  30.032 -1806.988094 -1819.042542 -1829.710822 -1677.503494
47591    gdb_47592                 O=C1CCNC2COC12       2.36470    1.832970    1.178050   4.3669   72.01 -0.2348 -0.0319  0.2029  1047.9439  0.149665 -439.072812 -439.065149 -439.064205 -439.105599  29.173 -1742.406750 -1753.595863 -1763.671775 -1619.847340
47592    gdb_47593                 O=C1CCOC2CCC12       2.44827    1.738540    1.167400   1.9286   75.64 -0.2367 -0.0190  0.2177  1071.9925  0.161063 -423.040325 -423.032715 -423.031771 -423.072598  29.827 -1870.625037 -1882.736588 -1893.405496 -1741.365713
47593    gdb_47594                 O=C1CCOC2CNC12       2.45964    1.786160    1.193240   1.9946   72.10 -0.2284 -0.0245  0.2039  1040.8684  0.149818 -439.076169 -439.068662 -439.067718 -439.108430  29.032 -1744.513298 -1755.800302 -1765.876214 -1621.623818
47594    gdb_47595                 O=C1CCOC2COC12       2.43912    1.835390    1.208140   2.8415   68.52 -0.2439 -0.0386  0.2053  1016.8796  0.137033 -458.953256 -458.945796 -458.944852 -458.985743  28.168 -1679.655223 -1690.083167 -1699.566083 -1563.645124
47595    gdb_47596                 O=C1CNCC2CCC12       2.33523    1.730910    1.131660   2.7312   78.30 -0.2087 -0.0175  0.1912  1106.3418  0.173900 -403.154621 -403.146785 -403.145841 -403.187376  30.741 -1930.075867 -1942.934154 -1954.196058 -1794.381438
47596    gdb_47597                 O=C1CNCC2CCN12       2.28598    1.937840    1.136660   3.9634   76.06 -0.2123  0.0298  0.2421  1073.4017  0.163018 -419.222450 -419.214795 -419.213851 -419.254711  29.696 -1824.035004 -1836.117689 -1846.786597 -1694.407959
47597    gdb_47598                 O=C1CNCC2COC12       2.37086    1.802190    1.186640   3.5175   71.62 -0.2175 -0.0357  0.1818  1045.4433  0.150222 -439.069380 -439.061776 -439.060832 -439.102149  28.927 -1740.253139 -1751.479275 -1761.555187 -1617.682434
47598    gdb_47599                 O=C1CNCC2OCC12       2.27930    1.885020    1.143960   2.4953   70.46 -0.2170 -0.0284  0.1886  1054.0176  0.149583 -439.075048 -439.067313 -439.066369 -439.108365  29.210 -1743.809860 -1754.953793 -1765.029705 -1621.583030
47599    gdb_47600                 O=C1COCC2CCC12       2.27380    1.883010    1.165600   2.2495   74.36 -0.2321 -0.0221  0.2100  1066.4473  0.160822 -423.032829 -423.025113 -423.024169 -423.065632  29.814 -1865.921229 -1877.966265 -1888.635173 -1736.994485
47600    gdb_47601                 O=C1COCC2CCN12       2.33521    1.954170    1.151760   3.7305   72.66 -0.2325  0.0231  0.2556  1047.2963  0.150270 -439.099856 -439.092372 -439.091428 -439.131964  28.709 -1759.377104 -1770.678541 -1780.754453 -1636.391615
47601    gdb_47602                 O=C1COCC2COC12       2.33817    1.895920    1.166210   3.3727   67.66 -0.2330 -0.0406  0.1924  1029.5648  0.137170 -458.947124 -458.939628 -458.938684 -458.979987  28.073 -1675.807338 -1686.212692 -1695.695608 -1560.033182
47602    gdb_47603                 O=C1COCC2OCC12       2.31943    1.909020    1.159140   1.2636   67.15 -0.2380 -0.0343  0.2037  1028.1272  0.136933 -458.953015 -458.945490 -458.944545 -458.985960  28.156 -1679.503993 -1689.891150 -1699.373438 -1563.781293
47603    gdb_47604                 O=C1NCCC2CCC12       2.34131    1.786460    1.118740   3.7951   78.86 -0.2303  0.0337  0.2640  1107.1580  0.174562 -403.189115 -403.181312 -403.180368 -403.221677  30.643 -1951.721162 -1964.600157 -1975.862061 -1815.905624
47604    gdb_47605                 O=C1NCCC2CCN12       2.33675    1.952960    1.151750   4.3993   75.96 -0.2280  0.0646  0.2926  1064.4782  0.163211 -419.246993 -419.239270 -419.238326 -419.279363  29.846 -1839.435957 -1851.475972 -1862.144880 -1709.877311
47605    gdb_47606                 O=C1NCCC2COC12       2.32621    1.901640    1.147330   5.3834   71.85 -0.2321  0.0171  0.2492  1054.2762  0.150633 -439.104019 -439.096430 -439.095485 -439.136583  28.937 -1761.989424 -1773.224972 -1783.300257 -1639.290079
47606    gdb_47607                 O=C1NCCC2OCC12       2.33050    1.878560    1.142190   3.4534   71.33 -0.2407  0.0229  0.2636  1053.3713  0.150602 -439.110574 -439.102941 -439.101997 -439.143383  29.004 -1766.102745 -1777.310683 -1787.386595 -1643.557140
47607    gdb_47608                 O=C1OCCC2CCC12       2.27461    1.928690    1.180290   4.3834   74.44 -0.2561  0.0137  0.2699  1058.6611  0.161799 -423.061823 -423.054283 -423.053339 -423.094223  29.426 -1884.115225 -1896.270702 -1906.939610 -1754.935595
47608    gdb_47609                 O=C1OCCC2CCN12       2.38939    1.972190    1.172300   5.3407   72.27 -0.2426  0.0526  0.2952  1036.7484  0.150798 -439.121024 -439.113671 -439.112727 -439.153028  28.367 -1772.660214 -1784.043855 -1794.119767 -1649.609464
47609    gdb_47610                 O=C1OCCC2CNC12       2.44214    1.838300    1.156420   4.7813   71.51 -0.2324  0.0082  0.2406  1049.7408  0.150620 -439.098679 -439.091250 -439.090306 -439.130808  28.698 -1758.638526 -1769.974476 -1780.050388 -1635.666214
47610    gdb_47611                 O=C1OCCC2COC12       2.35909    1.939090    1.173670   5.6884   67.65 -0.2486 -0.0001  0.2485  1023.3345  0.137768 -458.975890 -458.968441 -458.967497 -459.008847  27.812 -1693.858262 -1704.293109 -1713.776025 -1578.143092
47611    gdb_47612                 O=C1OCCC2OCC12       2.38526    1.908240    1.172100   3.5881   67.42 -0.2568  0.0023  0.2591  1020.9960  0.137926 -458.982915 -458.975568 -458.974624 -459.015340  27.757 -1698.266512 -1708.765365 -1718.248281 -1582.217508
47612    gdb_47613                 O=C1OCCN2CCC12       2.34107    1.994350    1.206700   3.4255   71.53 -0.2218  0.0097  0.2314  1022.8077  0.150017 -439.097769 -439.090367 -439.089423 -439.129912  28.523 -1758.067492 -1769.420385 -1779.496297 -1635.103966
47613    gdb_47614                 O=C1OCOC2CCC12       2.32864    2.029190    1.220540   3.7332   67.34 -0.2672  0.0045  0.2717  1000.0395  0.137890 -458.987257 -458.980003 -458.979059 -459.019482  27.780 -1700.991156 -1711.548368 -1721.031284 -1584.816650
47614    gdb_47615                 O=C1OCOC2CNC12       2.53183    1.914580    1.199340   4.4367   64.50 -0.2377 -0.0016  0.2362   991.1418  0.126500 -475.021198 -475.014016 -475.013072 -475.053233  27.142 -1573.685268 -1583.398480 -1592.288400 -1463.768909
47615    gdb_47616                 O=C1OCOC2COC12       2.43431    2.030860    1.219260   4.8347   60.75 -0.2601 -0.0124  0.2477   963.7360  0.113836 -494.898657 -494.891537 -494.890593 -494.931088  26.167 -1509.060626 -1517.924191 -1526.221115 -1406.130325
47616    gdb_47617                 N=C1OCCC=C1C#C       2.91898    1.442950    0.996410   3.5447   83.00 -0.2385 -0.0469  0.1916  1147.9961  0.124778 -400.738286 -400.730294 -400.729350 -400.770853  30.473 -1669.507147 -1678.713332 -1687.603252 -1560.436670
47617    gdb_47618                 N=C1OCCC=C1C#N       2.91542    1.455810    1.001130   6.6316   76.74 -0.2706 -0.0701  0.2005  1120.0967  0.114521 -416.843335 -416.835708 -416.834764 -416.875707  28.371 -1586.822169 -1595.368214 -1603.665138 -1484.006702
47618    gdb_47619                 C#CC1=CCCCC1=O       2.85728    1.385730    0.964300   3.6855   84.96 -0.2414 -0.0576  0.1838  1195.3174  0.135898 -384.701463 -384.693220 -384.692276 -384.734346  31.418 -1795.004555 -1804.942415 -1814.425331 -1679.754997
47619    gdb_47620             C1CC=C(C(=O)C1)C#N       2.84263    1.398670    0.968590   6.7877   78.40 -0.2623 -0.0803  0.1820  1167.6736  0.125662 -400.806570 -400.798703 -400.797759 -400.839239  29.292 -1712.355972 -1721.640595 -1730.530515 -1603.349501
47620    gdb_47621                 C#CC1=CNCCC1=O       2.87185    1.417960    0.973600   5.7872   83.65 -0.2044 -0.0366  0.1679  1163.5494  0.125026 -400.757010 -400.748812 -400.747868 -400.789689  31.174 -1681.256626 -1690.333543 -1699.223463 -1572.256430
47621    gdb_47622               C1CNC=C(C1=O)C#N       2.85497    1.432290    0.977980   8.8879   76.96 -0.2361 -0.0554  0.1807  1135.6857  0.115042 -416.865030 -416.857246 -416.856302 -416.897505  28.853 -1600.435977 -1608.883503 -1617.180427 -1497.685143
47622    gdb_47623                 C#CC1=CCNCC1=O       2.93333    1.386350    0.970440   3.1044   80.98 -0.2231 -0.0627  0.1604  1167.6172  0.124593 -400.735559 -400.727387 -400.726443 -400.768458  30.806 -1667.795930 -1676.889163 -1685.779083 -1558.933786
47623    gdb_47624             C1C=C(C(=O)CN1)C#N       2.91791    1.399180    0.974640   5.7378   74.57 -0.2407 -0.0854  0.1553  1140.1988  0.114281 -416.840054 -416.832249 -416.831304 -416.872746  28.725 -1584.763312 -1593.197660 -1601.493957 -1482.148648
47624    gdb_47625                 C#CC1=CCOCC1=O       3.00270    1.389720    0.974960   3.1922   77.91 -0.2431 -0.0679  0.1752  1146.3513  0.111616 -420.612051 -420.604007 -420.603063 -420.644823  29.916 -1602.564487 -1610.849488 -1619.146412 -1500.360214
47625    gdb_47626             C1C=C(C(=O)CO1)C#N       2.98561    1.402930    0.979340   5.6210   71.53 -0.2626 -0.0912  0.1713  1118.8365  0.101319 -436.715629 -436.707957 -436.707013 -436.748191  27.817 -1518.956443 -1526.585697 -1534.289625 -1422.997767
47626    gdb_47627                 C#CC1=CCCNC1=O       2.90957    1.424670    0.985700   4.2704   81.26 -0.2379 -0.0477  0.1902  1157.2405  0.125232 -400.765632 -400.757536 -400.756592 -400.798270  30.759 -1686.667008 -1695.807932 -1704.697852 -1577.641085
47627    gdb_47628             C1CNC(=O)C(=C1)C#N       2.89938    1.437710    0.990030   7.5569   74.75 -0.2640 -0.0716  0.1923  1129.8086  0.115013 -416.870562 -416.862838 -416.861894 -416.903001  28.627 -1603.907356 -1612.392533 -1620.689457 -1501.133932
47628    gdb_47629                 C#CC1=CCCOC1=O       2.94794    1.445440    1.005570   4.7507   77.42 -0.2506 -0.0602  0.1903  1126.9132  0.112497 -420.638561 -420.630674 -420.629730 -420.671091  29.598 -1619.199751 -1627.583271 -1635.880195 -1516.843620
47629    gdb_47630             C1COC(=O)C(=C1)C#N       2.93870    1.458560    1.009160   7.1735   71.02 -0.2887 -0.0848  0.2039  1100.1436  0.102234 -436.742055 -436.734534 -436.733590 -436.774391  27.491 -1535.538996 -1543.263004 -1550.966932 -1439.438503
47630    gdb_47631                 N=C1NCCC=CC1=O       2.53435    1.637220    1.052320   4.9265   78.96 -0.2342 -0.0756  0.1586  1111.8946  0.138807 -418.037183 -418.029405 -418.028461 -418.069758  29.757 -1708.120914 -1718.349310 -1727.832226 -1592.061869
47631    gdb_47632                 N=C1OCCC=CC1=O       2.44746    1.701830    1.143890   5.5139   74.83 -0.2533 -0.0708  0.1825  1057.7777  0.125270 -437.905439 -437.897697 -437.896753 -437.938080  29.077 -1637.721306 -1647.083741 -1655.973661 -1528.441242
47632    gdb_47633             C1CC=CC(=O)C(=O)C1       2.40309    1.623260    1.024390   5.6979   76.90 -0.2360 -0.0835  0.1525  1133.6887  0.136816 -421.863014 -421.854968 -421.854024 -421.896653  29.848 -1759.703408 -1769.764260 -1779.247176 -1644.672224
47633    gdb_47634               C1CNC=CC(=O)C1=O       2.49417    1.638740    1.038480   7.5466   75.48 -0.2228 -0.0674  0.1554  1097.7751  0.125941 -437.920617 -437.912603 -437.911659 -437.954017  29.606 -1647.245638 -1656.437390 -1665.327310 -1538.441852
47634    gdb_47635             C1C=CC(=O)C(=O)CN1       2.40453    1.653250    1.138780   5.8648   73.26 -0.2271 -0.0710  0.1561  1066.7641  0.124709 -437.901004 -437.892995 -437.892051 -437.934457  29.588 -1634.938304 -1644.133193 -1653.023113 -1526.167776
47635    gdb_47636             C1C=CC(=O)C(=O)CO1       2.44644    1.674180    1.128240   5.1344   69.58 -0.2376 -0.0835  0.1541  1049.8923  0.112041 -457.777921 -457.770066 -457.769122 -457.811322  28.575 -1569.973552 -1578.376525 -1586.673449 -1467.907958
47636    gdb_47637             C1CNC(=O)C(=O)C=C1       2.42656    1.657810    1.123950   6.4111   73.41 -0.2350 -0.0707  0.1643  1070.8806  0.125686 -437.932864 -437.924945 -437.924001 -437.965716  29.547 -1654.930741 -1664.182106 -1673.072026 -1545.783080
47637    gdb_47638             C1COC(=O)C(=O)C=C1       2.42240    1.719910    1.172170   6.0762   69.44 -0.2519 -0.0810  0.1709  1030.5613  0.113061 -457.805370 -457.797743 -457.796798 -457.837868  28.230 -1587.198047 -1595.744092 -1604.040388 -1484.565812
47638    gdb_47639               C1CC=CC=CC(=O)C1       2.35781    1.657350    1.112640   3.4319   86.25 -0.2371 -0.0636  0.1735  1114.7783  0.161488 -385.923725 -385.915863 -385.914919 -385.956044  30.873 -1934.133340 -1946.087387 -1956.756295 -1805.158905
47639    gdb_47640               C1C=CC=CC(=O)CN1       2.40506    1.697700    1.133040   2.9898   82.55 -0.2149 -0.0679  0.1470  1080.1319  0.150267 -401.956304 -401.948512 -401.947568 -401.988613  30.272 -1805.972785 -1817.081576 -1827.157488 -1683.369449
47640    gdb_47641               C1C=CC=CC(=O)CO1       2.68785    1.516840    1.051870   4.0094   81.47 -0.2379 -0.0678  0.1701  1119.4594  0.136872 -421.832090 -421.824261 -421.823317 -421.864723  29.587 -1740.298320 -1750.495341 -1759.978257 -1624.635861
47641    gdb_47642               C1CNC(=O)C=CC=C1       2.50052    1.537200    1.089870   4.1232   82.88 -0.2318 -0.0411  0.1908  1126.8661  0.150336 -401.985698 -401.977795 -401.976851 -402.018257  30.565 -1824.417784 -1835.456922 -1845.532834 -1701.971325
47642    gdb_47643               C1COC(=O)C=CC=C1       2.44040    1.834250    1.197390   3.2792   78.91 -0.2443 -0.0646  0.1796  1028.9866  0.137612 -421.857771 -421.850211 -421.849267 -421.889845  29.169 -1756.413379 -1766.779200 -1776.262116 -1640.400142
47643    gdb_47644                  N=C1CCC=CCCO1       2.11218    1.811380    1.248250   2.1275   81.15 -0.2434  0.0103  0.2536  1082.8515  0.173034 -403.160605 -403.152491 -403.151547 -403.193037  32.043 -1933.830881 -1946.514720 -1957.776624 -1797.933767
47644    gdb_47645                  N=C1CCCC=CCO1       2.24543    1.712070    1.141480   2.5966   81.20 -0.2531 -0.0060  0.2472  1116.4622  0.173280 -403.153859 -403.145636 -403.144692 -403.186767  31.992 -1929.597705 -1942.213146 -1953.475050 -1793.999285
47645    gdb_47646                  N=C1CCN=COCO1       2.32128    1.840730    1.286090   1.8005   69.87 -0.2638 -0.0107  0.2530  1001.3998  0.137605 -455.142205 -455.134494 -455.133550 -455.174499  29.367 -1637.347311 -1647.617123 -1657.100039 -1520.855913
47646    gdb_47647                  N=C1CNCC=CCO1       2.31860    1.721720    1.144210   3.2906   78.52 -0.2277 -0.0132  0.2144  1091.5723  0.161881 -419.184874 -419.176730 -419.175785 -419.217775  31.434 -1800.455725 -1812.231559 -1822.899840 -1671.230287
47647    gdb_47648                  N=C1COC=NCCO1       2.35950    1.821840    1.281780   1.1853   70.23 -0.2598 -0.0102  0.2496  1004.6233  0.137267 -455.132662 -455.124833 -455.123889 -455.165097  29.546 -1631.358993 -1641.554759 -1651.037675 -1514.956073
47648    gdb_47649                  N=C1COCC=CCO1       2.31653    1.769270    1.158050   3.3284   74.49 -0.2576 -0.0250  0.2326  1065.5405  0.149208 -439.061662 -439.053630 -439.052686 -439.094526  30.498 -1735.410025 -1746.367587 -1756.443499 -1612.898933
47649    gdb_47650                  N=C1OCCC=CCO1       2.37544    1.846850    1.217370   3.0850   73.99 -0.2582 -0.0100  0.2482  1035.6330  0.149223 -439.081069 -439.073188 -439.072244 -439.113606  30.316 -1747.588092 -1758.640408 -1768.716320 -1624.871805
47650    gdb_47651                C1CC(=O)NCCC=C1       2.19174    1.674950    1.146010   3.5827   80.55 -0.2348  0.0135  0.2483  1126.1750  0.174107 -403.184790 -403.176455 -403.175510 -403.217883  32.133 -1949.007186 -1961.552346 -1972.813622 -1813.524855
47651    gdb_47652                C1CC(=O)OCCC=C1       2.11150    1.885190    1.301360   2.3467   76.70 -0.2496  0.0030  0.2527  1042.8960  0.160993 -423.064989 -423.057045 -423.056101 -423.097265  31.057 -1886.101919 -1898.003882 -1908.672790 -1756.844477
47652    gdb_47653                C1CC(=O)CNCC=C1       2.01326    1.791790    1.221290   2.3436   80.22 -0.2128 -0.0173  0.1955  1097.9951  0.173183 -403.157722 -403.149432 -403.148487 -403.190484  32.335 -1932.021772 -1944.595170 -1955.856447 -1796.331736
47653    gdb_47654                C1CC(=O)COCC=C1       2.05851    1.783530    1.205430   3.4379   76.71 -0.2312 -0.0258  0.2054  1086.6173  0.160370 -423.030323 -423.022178 -423.021234 -423.063103  31.363 -1864.348692 -1876.124526 -1886.793434 -1735.407515
47654    gdb_47655                C1CC=CCCC(=O)C1       2.07586    1.755320    1.146440   2.4593   83.47 -0.2362 -0.0160  0.2202  1136.2057  0.184716 -387.123205 -387.114871 -387.113927 -387.155960  32.787 -2058.966216 -2072.401183 -2084.256083 -1916.894413
47655    gdb_47656                C1CC=CCNC(=O)C1       2.24572    1.589670    1.105020   3.4189   80.50 -0.2351 -0.0021  0.2331  1148.8692  0.174050 -403.187684 -403.179528 -403.178583 -403.220343  32.051 -1950.823197 -1963.480681 -1974.741958 -1815.068527
47656    gdb_47657                C1CC=CCOC(=O)C1       2.00424    1.951900    1.260710   2.2431   76.95 -0.2490  0.0065  0.2555  1062.8421  0.160820 -423.060021 -423.051904 -423.050960 -423.092940  31.047 -1882.984454 -1894.777858 -1905.446766 -1754.130501
47657    gdb_47658                C1CC(=O)COC=NC1       2.40122    1.684570    1.151670   1.4871   72.79 -0.2471 -0.0364  0.2107  1069.3886  0.148779 -439.095123 -439.087020 -439.086076 -439.128114  30.398 -1756.407104 -1767.320113 -1777.396025 -1633.975705
47658    gdb_47659                  C1CN=COCOC1=O       2.27480    1.945380    1.353600   1.5037   65.31 -0.2662 -0.0210  0.2452   959.1566  0.125428 -475.043637 -475.036070 -475.035126 -475.075803  28.453 -1587.765942 -1597.237563 -1606.127483 -1477.931787
47659    gdb_47660                  C1CN=COCCC1=O       2.31234    1.794510    1.194120   2.1264   72.57 -0.2456 -0.0263  0.2193  1046.7834  0.148966 -439.101063 -439.093075 -439.092130 -439.133694  30.242 -1760.134507 -1771.119680 -1781.194964 -1637.477205
47660    gdb_47661                C1C=CCOC(=O)CN1       2.04351    1.970670    1.265040   2.1019   73.47 -0.2251 -0.0016  0.2235  1037.5263  0.149502 -439.095948 -439.087947 -439.087003 -439.128707  30.483 -1756.924799 -1767.901813 -1777.977726 -1634.347818
47661    gdb_47662                C1CN=COCC(=O)N1       2.64474    1.552000    1.170710   2.5746   70.37 -0.2442 -0.0034  0.2409  1059.3700  0.138028 -455.165373 -455.157471 -455.156527 -455.198049  29.829 -1651.885440 -1662.035398 -1671.518314 -1535.633750
47662    gdb_47663                C1COC(=O)COC=N1       2.31325    1.912820    1.333350   1.4745   65.83 -0.2621 -0.0251  0.2370   967.4724  0.124953 -475.031220 -475.023537 -475.022593 -475.063526  28.670 -1579.974163 -1589.372993 -1598.262913 -1470.227859
47663    gdb_47664                C1C=CCOCC(=O)N1       2.41263    1.592450    1.099240   4.3522   73.99 -0.2346 -0.0174  0.2172  1108.1845  0.149605 -439.095995 -439.087950 -439.087006 -439.128784  30.789 -1756.954291 -1767.903696 -1777.979608 -1634.396136
47664    gdb_47665                C1C=CCOC(=O)CO1       2.44035    1.666000    1.120000   4.4906   70.06 -0.2508 -0.0334  0.2174  1069.4289  0.136849 -458.958567 -458.950539 -458.949594 -458.991969  29.720 -1682.987923 -1693.059443 -1702.541731 -1567.551995
47665    gdb_47666                C1COC(=O)NCC=C1       2.29354    1.778540    1.213720   3.3748   73.27 -0.2492 -0.0062  0.2429  1051.3433  0.150284 -439.121805 -439.113976 -439.113032 -439.154163  30.276 -1773.150299 -1784.235245 -1794.311157 -1650.321687
47666    gdb_47667                C1CNC(=O)NCC=C1       2.73843    1.432950    1.011840   3.2658   77.30 -0.2292  0.0049  0.2341  1169.6088  0.163035 -419.241409 -419.233219 -419.232275 -419.274228  31.596 -1835.931947 -1847.678915 -1858.347823 -1706.655053
47667    gdb_47668                C1CNC(=O)OCC=C1       2.26541    1.872180    1.222500   3.5133   73.52 -0.2475  0.0051  0.2525  1040.6521  0.150342 -439.120529 -439.112605 -439.111660 -439.153173  30.250 -1772.349597 -1783.374930 -1793.450215 -1649.700453
47668    gdb_47669                C1COC(=O)OCC=C1       2.39437    1.864760    1.224790   3.9158   69.22 -0.2678 -0.0176  0.2502  1013.7148  0.136947 -458.983209 -458.975383 -458.974438 -459.016059  29.374 -1698.451000 -1708.649276 -1718.131565 -1582.668687
47669    gdb_47670                N=C1CC(=N)OCCO1       2.31822    1.681660    1.071640   4.5866   72.01 -0.2659  0.0017  0.2676  1101.6410  0.137755 -455.155355 -455.147442 -455.146498 -455.188416  29.714 -1645.599054 -1655.742110 -1665.225026 -1529.588956
47670    gdb_47671                N=C1CC(=O)CCCO1       2.17866    1.676100    1.069350   4.4154   73.96 -0.2483 -0.0298  0.2185  1128.2009  0.148561 -439.114829 -439.106561 -439.105617 -439.148494  30.862 -1768.772796 -1779.582266 -1789.658178 -1646.764339
47671    gdb_47672                N=C1CC(=O)COCO1       2.25733    1.723710    1.077730   3.1204   66.92 -0.2540 -0.0402  0.2138  1079.1554  0.124841 -475.038421 -475.030504 -475.029560 -475.071755  29.080 -1584.492855 -1593.744848 -1602.634768 -1475.391631
47672    gdb_47673                N=C1CC(=O)NCCO1       2.25464    1.682170    1.053050   5.3647   71.03 -0.2508  0.0027  0.2535  1110.9723  0.137962 -455.183405 -455.175298 -455.174353 -455.216703  30.231 -1663.200682 -1673.222001 -1682.704289 -1547.339303
47673    gdb_47674                N=C1CC(=O)OCCO1       2.32313    1.689090    1.071930   4.7710   67.17 -0.2698 -0.0106  0.2592  1082.1496  0.125463 -475.055986 -475.048211 -475.047267 -475.088892  28.841 -1595.515051 -1604.856150 -1613.746070 -1486.145252
47674    gdb_47675                N=C1CCCCC(=O)N1       2.08986    1.646680    0.990300   1.9194   78.92 -0.2523 -0.0203  0.2319  1195.1313  0.162367 -419.264462 -419.256258 -419.255314 -419.297685  31.331 -1850.397912 -1862.136095 -1872.805003 -1721.374531
47675    gdb_47676                N=C1CCCCC(=O)O1       2.21691    1.685190    1.104230   3.4139   73.67 -0.2696 -0.0204  0.2492  1111.1670  0.149083 -439.137677 -439.129550 -439.128606 -439.171014  30.589 -1783.110122 -1794.008070 -1804.083982 -1660.895841
47676    gdb_47677                N=C1CCCNC(=O)N1       2.27291    1.664340    1.068190   2.7869   74.94 -0.2480  0.0029  0.2509  1122.3413  0.151688 -435.327258 -435.319263 -435.318319 -435.359918  30.791 -1741.198796 -1752.178948 -1762.254860 -1618.199501
47677    gdb_47678                N=C1CCCNC(=O)O1       2.24508    1.803870    1.109880   4.4656   70.18 -0.2638 -0.0025  0.2613  1077.7427  0.138281 -455.198015 -455.190031 -455.189087 -455.231164  29.856 -1672.368588 -1682.467091 -1691.950007 -1556.413710
47678    gdb_47679                N=C1CCCOC(=O)N1       2.24666    1.695720    1.017790   3.1295   71.81 -0.2635 -0.0117  0.2517  1131.3901  0.138675 -455.195533 -455.187609 -455.186664 -455.228728  29.513 -1670.811111 -1680.947264 -1690.429552 -1554.885098
47679    gdb_47680                N=C1CCCOC(=O)O1       2.32368    1.800670    1.203780   3.6594   66.19 -0.2824 -0.0142  0.2683  1024.9872  0.125006 -475.065580 -475.057695 -475.056751 -475.098965  28.865 -1601.535372 -1610.807445 -1619.697365 -1492.466151
47680    gdb_47681                N=C1CCNCC(=O)O1       2.25717    1.714490    1.131570   2.4216   70.00 -0.2413 -0.0242  0.2171  1076.0226  0.137737 -455.175528 -455.167495 -455.166551 -455.208682  30.114 -1658.257793 -1668.325548 -1677.808464 -1542.306053
47681    gdb_47682                N=C1CCOCC(=O)N1       2.17388    1.692920    0.998610   1.4428   72.39 -0.2517 -0.0255  0.2262  1144.3924  0.138224 -455.178946 -455.170977 -455.170033 -455.212117  29.778 -1660.402619 -1670.510534 -1679.993450 -1544.461546
47682    gdb_47683                N=C1CCOCC(=O)O1       2.30677    1.744330    1.144730   2.8760   67.02 -0.2682 -0.0265  0.2417  1050.9720  0.125108 -475.053082 -475.045292 -475.044348 -475.085905  28.948 -1593.692765 -1603.024451 -1611.914371 -1484.270883
47683    gdb_47684                N=C1CNCCC(=O)N1       2.13147    1.665490    0.995920   1.2812   75.68 -0.2322 -0.0246  0.2076  1167.1549  0.150985 -435.301296 -435.293182 -435.292238 -435.334430  30.826 -1724.907407 -1735.812886 -1745.888798 -1602.205552
47684    gdb_47685                N=C1CNCCC(=O)O1       2.27009    1.711290    1.114060   2.8300   70.52 -0.2444 -0.0239  0.2205  1080.4650  0.137927 -455.172668 -455.164686 -455.163742 -455.205779  29.891 -1656.463118 -1666.562875 -1676.045791 -1540.484394
47685    gdb_47686                N=C1COCCC(=O)N1       2.18003    1.686730    0.999550   1.0597   72.53 -0.2555 -0.0275  0.2281  1144.0832  0.138217 -455.179243 -455.171276 -455.170332 -455.212370  29.785 -1660.588989 -1670.698159 -1680.181075 -1544.620306
47686    gdb_47687                N=C1COCCC(=O)O1       2.28893    1.724230    1.112160   2.0303   67.17 -0.2752 -0.0322  0.2430  1063.4287  0.124858 -475.047882 -475.039952 -475.039008 -475.081119  29.110 -1590.429718 -1599.673553 -1608.563473 -1481.267625
47687    gdb_47688                N=C1COCOC(=N)N1       2.46144    1.727810    1.100010   1.6861   70.33 -0.2452 -0.0075  0.2377  1062.9082  0.126737 -471.214068 -471.206308 -471.205363 -471.246815  29.091 -1533.837819 -1543.187703 -1552.076996 -1424.008056
47688    gdb_47689                N=C1COCOC(=O)N1       2.37111    1.716730    1.033110   2.6113   64.96 -0.2713 -0.0227  0.2486  1080.4378  0.114850 -491.117142 -491.109507 -491.108563 -491.150173  27.843 -1485.286820 -1493.826590 -1502.123514 -1382.372834
47689    gdb_47690                N=C1COCOC(=O)O1       2.45487    1.841910    1.217680   2.7406   59.57 -0.2889 -0.0243  0.2645   976.8286  0.101318 -510.987043 -510.979526 -510.978582 -511.019991  27.082 -1415.919465 -1423.644729 -1431.348657 -1319.690960
47690    gdb_47691                N=C1NC(=N)OCCO1       2.45345    1.738950    1.116670   4.3403   70.02 -0.2434  0.0119  0.2553  1056.7799  0.126862 -471.221122 -471.213365 -471.212421 -471.253989  28.989 -1538.264267 -1547.616034 -1556.505954 -1428.509806
47691    gdb_47692                N=C1NC(=O)CCCO1       2.26203    1.670570    1.004000   4.4458   72.77 -0.2480 -0.0111  0.2369  1141.2463  0.138409 -455.194310 -455.186277 -455.185333 -455.227827  29.756 -1670.043667 -1680.111422 -1689.594338 -1554.319713
47692    gdb_47693                N=C1NC(=O)COCO1       2.39261    1.702240    1.039270   3.2158   65.62 -0.2591 -0.0196  0.2395  1078.7138  0.114631 -491.116628 -491.108941 -491.107997 -491.149687  28.055 -1484.964280 -1493.471420 -1501.768344 -1382.067865
47693    gdb_47694                N=C1NC(=O)NCCO1       2.35202    1.720110    1.051720   5.0864   68.80 -0.2470  0.0196  0.2666  1089.1277  0.127625 -471.256774 -471.248900 -471.247956 -471.289922  29.137 -1560.636218 -1569.914566 -1578.804486 -1451.058087
47694    gdb_47695                N=C1NC(=O)OCCO1       2.47843    1.672390    1.047410   4.7086   65.45 -0.2570  0.0025  0.2595  1074.0284  0.114650 -491.126654 -491.118921 -491.117976 -491.159985  28.031 -1491.255686 -1499.733960 -1508.030256 -1388.529952
47695    gdb_47696                N=C1NCCCC(=O)N1       2.18974    1.655280    0.977920   3.0575   76.52 -0.2296 -0.0093  0.2203  1177.2949  0.151268 -435.317493 -435.309295 -435.308351 -435.351027  30.895 -1735.071170 -1745.923938 -1755.999850 -1612.620319
47696    gdb_47697                N=C1NCCNC(=O)N1       2.29509    1.691630    1.017500   3.9327   72.64 -0.2284  0.0248  0.2532  1127.6673  0.140275 -451.379732 -451.371585 -451.370641 -451.413189  30.491 -1625.522531 -1635.518122 -1645.001038 -1509.400736
47697    gdb_47698                N=C1NCCOC(=O)N1       2.37614    1.686960    1.026870   3.5089   68.97 -0.2349  0.0085  0.2433  1102.7890  0.127462 -471.250339 -471.242429 -471.241485 -471.283579  29.262 -1556.598198 -1565.853956 -1574.743876 -1447.077797
47698    gdb_47699              C1CNC(=O)CC(=O)N1       2.18240    1.678740    1.045060   6.1619   70.12 -0.2426  0.0104  0.2530  1118.5700  0.138648 -455.213465 -455.205308 -455.204364 -455.246870  30.335 -1682.063602 -1692.053546 -1701.536462 -1566.269367
47699    gdb_47700              C1COC(=O)CC(=O)N1       2.26429    1.662470    1.048070   5.7347   66.35 -0.2573 -0.0066  0.2507  1098.0101  0.125552 -475.082736 -475.074679 -475.073735 -475.116227  29.447 -1612.300917 -1621.465058 -1630.354978 -1503.298211
47700    gdb_47701              C1CCC(=O)CC(=O)C1       2.17042    1.584100    1.100300   1.9798   75.25 -0.2408 -0.0370  0.2038  1139.2375  0.159954 -423.080833 -423.072428 -423.071484 -423.114511  31.628 -1896.044171 -1907.656853 -1918.325761 -1767.666498
47701    gdb_47702              C1CCC(=O)NC(=O)C1       2.17230    1.647900    1.027050   3.5156   73.27 -0.2532 -0.0256  0.2276  1148.8731  0.150391 -439.167622 -439.159627 -439.158682 -439.200532  30.307 -1801.900879 -1812.881659 -1822.956943 -1679.418652
47702    gdb_47703              C1CC(=O)CC(=O)NC1       2.10283    1.709790    1.055960   5.5074   73.15 -0.2407 -0.0256  0.2152  1132.5540  0.149418 -439.148667 -439.140442 -439.139498 -439.181939  30.998 -1790.006446 -1800.842898 -1810.918810 -1667.751377
47703    gdb_47704              C1CC(=O)NC(=O)NC1       2.19468    1.658800    0.980230   4.9166   70.84 -0.2514 -0.0123  0.2390  1156.3419  0.139186 -455.228164 -455.220078 -455.219134 -455.261745  29.837 -1691.287357 -1701.321854 -1710.804770 -1575.603563
47704    gdb_47705              C1CC(=O)CC(=O)OC1       2.40151    1.635980    1.150260   3.0331   68.51 -0.2552 -0.0365  0.2188  1064.7372  0.136228 -459.012881 -459.004804 -459.003859 -459.046045  29.964 -1717.070447 -1727.111218 -1736.593507 -1601.485172
47705    gdb_47706              C1CC(=O)NC(=O)OC1       2.32659    1.697810    1.058980   3.7512   66.45 -0.2667 -0.0228  0.2439  1086.7528  0.126280 -475.098024 -475.090148 -475.089204 -475.131308  28.708 -1621.894274 -1631.171995 -1640.061915 -1512.761674
47706    gdb_47707                C1CNCC(=O)CC1=O       2.03668    1.761690    1.063240   4.9190   73.17 -0.2354 -0.0395  0.1960  1126.9371  0.148696 -439.118492 -439.110268 -439.109324 -439.151998  30.981 -1771.071361 -1781.908442 -1791.984354 -1648.963130
47707    gdb_47708                C1COCC(=O)NC1=O       2.25453    1.702410    1.062360   3.1099   66.75 -0.2535 -0.0345  0.2189  1088.4726  0.125943 -475.081890 -475.074117 -475.073173 -475.114626  28.909 -1611.770044 -1621.112398 -1630.002318 -1502.293569
47708    gdb_47709                C1C(=O)COCOC1=O       2.23077    1.771340    1.109860   3.8579   62.58 -0.2581 -0.0412  0.2168  1045.6467  0.112282 -494.938738 -494.930893 -494.929949 -494.972007  28.363 -1534.211814 -1542.620435 -1550.917359 -1431.807366
47709    gdb_47710              C1C(=O)NC(=O)OCO1       2.43471    1.748390    1.096870   2.5812   59.76 -0.2695 -0.0352  0.2343  1027.0511  0.102187 -511.018763 -511.011237 -511.010293 -511.051516  27.132 -1435.824051 -1443.543666 -1451.247594 -1339.473181
47710    gdb_47711              C1CNC(=O)NC(=O)N1       2.31498    1.669480    1.005460   5.6281   67.36 -0.2527  0.0132  0.2659  1116.3588  0.128200 -471.289932 -471.281905 -471.280960 -471.323630  29.419 -1581.443162 -1590.625501 -1599.514793 -1472.210160
47711    gdb_47712              C1COC(=O)NC(=O)N1       2.38014    1.699490    1.040960   5.1055   63.59 -0.2684  0.0051  0.2735  1075.9899  0.115526 -491.161798 -491.154085 -491.153141 -491.194814  28.098 -1513.308862 -1521.799686 -1530.096610 -1410.385463
47712    gdb_47713                 N=C1OCCCC11CC1       2.45314    1.725540    1.153260   3.1292   80.58 -0.2450  0.0253  0.2703  1103.0092  0.173311 -403.161531 -403.153535 -403.152591 -403.194217  31.548 -1934.411954 -1947.169840 -1958.431744 -1798.674227
47713    gdb_47714                 N=C1OCCCC11CN1       2.50988    1.733560    1.161000   3.1094   76.98 -0.2408  0.0140  0.2549  1077.1855  0.162305 -419.205833 -419.198038 -419.197094 -419.238219  30.533 -1813.607687 -1825.602521 -1836.271429 -1684.059081
47714    gdb_47715                 N=C1OCCCC11CO1       2.33212    1.835020    1.277490   2.8981   72.83 -0.2598  0.0108  0.2706  1026.6955  0.149177 -439.079922 -439.072048 -439.071103 -439.112584  30.103 -1746.868339 -1757.925048 -1768.000332 -1624.230490
47715    gdb_47716                 N=C1OCCNC11CC1       2.47865    1.779140    1.177140   2.9334   77.48 -0.2293  0.0236  0.2529  1069.6143  0.161846 -419.200073 -419.192202 -419.191258 -419.232568  31.001 -1809.993235 -1821.940379 -1832.609287 -1680.513028
47716    gdb_47717                 N=C1OCCOC11CC1       2.50771    1.826000    1.197130   2.7598   74.11 -0.2410  0.0198  0.2608  1042.2865  0.148781 -439.077811 -439.070034 -439.069090 -439.110276  30.289 -1745.543668 -1756.661245 -1766.737157 -1622.782200
47717    gdb_47718                 N=C1OCOCC11CC1       2.52875    1.769020    1.177740   1.9644   73.27 -0.2552  0.0159  0.2711  1050.6372  0.149586 -439.082960 -439.075259 -439.074315 -439.115419  29.799 -1748.774712 -1759.939979 -1770.015891 -1626.009478
47718    gdb_47719                 N=C1OCOCC11CN1       2.58952    1.776640    1.184580   1.6210   69.66 -0.2497  0.0046  0.2543  1025.4835  0.138573 -455.126195 -455.118690 -455.117746 -455.158376  28.803 -1627.300892 -1637.699971 -1647.182887 -1510.738585
47719    gdb_47720                 N=C1OCOCC11CO1       2.42435    1.872120    1.286780   1.4994   65.67 -0.2705 -0.0015  0.2690   979.3834  0.125299 -474.999872 -474.992317 -474.991373 -475.032232  28.374 -1560.303011 -1569.782162 -1578.672082 -1450.590592
47720    gdb_47721             C1CCC2(CC2)C(=O)C1       2.40546    1.640280    1.121190   2.8615   82.59 -0.2347 -0.0109  0.2239  1145.5087  0.184376 -387.124598 -387.116395 -387.115451 -387.157426  32.506 -2059.840336 -2073.357507 -2085.212407 -1917.814341
47721    gdb_47722                 O=C1CCCCC11CN1       2.46143    1.647060    1.129360   2.9193   79.20 -0.2486 -0.0226  0.2260  1119.4744  0.173399 -403.168479 -403.160499 -403.159555 -403.200970  31.425 -1938.771887 -1951.539812 -1962.801716 -1802.911796
47722    gdb_47723                 O=C1CCCCC11CO1       2.43868    1.654930    1.128730   4.1088   75.33 -0.2411 -0.0231  0.2180  1106.4528  0.160139 -423.042300 -423.034299 -423.033355 -423.075025  30.954 -1871.864367 -1883.730562 -1894.399470 -1742.888677
47723    gdb_47724             C1CC(=O)C2(CC2)NC1       2.42837    1.693550    1.144590   2.5330   79.40 -0.2128 -0.0135  0.1993  1111.1640  0.172922 -403.163153 -403.155060 -403.154116 -403.195833  32.015 -1935.429774 -1948.126791 -1959.388695 -1799.688282
47724    gdb_47725             C1CC(=O)C2(CC2)OC1       2.46047    1.738660    1.161090   2.5930   76.27 -0.2307 -0.0190  0.2117  1084.1723  0.159806 -423.041046 -423.033026 -423.032081 -423.073737  31.314 -1871.077471 -1882.931743 -1893.600024 -1742.080446
47725    gdb_47726                 O=C1CCNCC11CN1       2.51206    1.679490    1.145020   2.8531   76.09 -0.2357 -0.0233  0.2124  1087.7176  0.162207 -419.204820 -419.196991 -419.196047 -419.237148  30.660 -1812.972020 -1824.945519 -1835.614427 -1683.387019
47726    gdb_47727                 O=C1CCNCC11CO1       2.49099    1.688050    1.140670   4.0192   72.22 -0.2408 -0.0251  0.2158  1076.0612  0.148910 -439.078196 -439.070333 -439.069389 -439.110795  30.213 -1745.785259 -1756.848870 -1766.924782 -1623.107877
47727    gdb_47728               C1COCC2(C1=O)CC2       2.47134    1.685160    1.145410   1.6049   75.86 -0.2432 -0.0185  0.2247  1091.1646  0.160481 -423.040207 -423.032256 -423.031312 -423.072832  30.888 -1870.550991 -1882.448561 -1893.117469 -1741.512550
47728    gdb_47729                 O=C1CCOCC11CN1       2.53140    1.692130    1.153510   1.6432   72.51 -0.2560 -0.0302  0.2258  1065.4122  0.149453 -439.083116 -439.075374 -439.074430 -439.115447  29.843 -1748.872603 -1760.012143 -1770.088055 -1626.027049
47729    gdb_47730                 O=C1CCOCC11CO1       2.50755    1.702200    1.148740   2.7010   68.67 -0.2494 -0.0324  0.2170  1053.9486  0.136207 -458.956021 -458.948263 -458.947319 -458.988580  29.372 -1681.390285 -1691.631232 -1701.114148 -1565.425367
47730    gdb_47731                 C1CC12CCNCC2=O       2.47226    1.642540    1.125660   2.6017   78.98 -0.2109 -0.0154  0.1955  1118.8257  0.173098 -403.159887 -403.151766 -403.150822 -403.192697  31.922 -1933.380329 -1946.059776 -1957.321680 -1797.720414
47731    gdb_47732                 O=C1CNCCC11CN1       2.52287    1.652880    1.136530   1.9478   75.68 -0.2210 -0.0274  0.1936  1091.7514  0.162135 -419.203332 -419.195437 -419.194493 -419.235793  30.831 -1812.038287 -1823.970370 -1834.639278 -1682.536744
47732    gdb_47733                 O=C1CNCCC11CO1       2.50547    1.658280    1.132500   3.2482   71.91 -0.2211 -0.0290  0.1921  1080.1008  0.148854 -439.077181 -439.069257 -439.068313 -439.109912  30.375 -1745.148337 -1756.173670 -1766.249582 -1622.553786
47733    gdb_47734                 C1CC12CCOCC2=O       2.53729    1.649060    1.131000   2.7471   75.73 -0.2322 -0.0205  0.2117  1096.2625  0.160283 -423.038427 -423.030448 -423.029503 -423.071141  31.001 -1869.434025 -1881.314025 -1891.982306 -1740.451432
47734    gdb_47735                 O=C1COCCC11CN1       2.58150    1.664000    1.143210   2.3894   72.37 -0.2443 -0.0330  0.2113  1068.5755  0.149292 -439.080992 -439.073235 -439.072291 -439.113341  29.923 -1747.539774 -1758.669901 -1768.745813 -1624.705515
47735    gdb_47736                 O=C1COCCC11CO1       2.57361    1.666630    1.135160   3.6098   68.52 -0.2419 -0.0366  0.2053  1058.4245  0.136020 -458.954580 -458.946811 -458.945867 -458.987177  29.449 -1680.486045 -1690.720089 -1700.203005 -1564.544972
47736    gdb_47737               C1CC12C(=O)COCO2       2.59193    1.746590    1.175180   1.8167   69.08 -0.2399 -0.0308  0.2090  1035.0532  0.136024 -458.960756 -458.953019 -458.952075 -458.993289  29.568 -1684.361540 -1694.615665 -1704.098581 -1568.380307
47737    gdb_47738             C1CC2(CC2)C(=O)NC1       2.49265    1.683720    1.136440   3.7073   79.86 -0.2378  0.0340  0.2718  1111.4209  0.173966 -403.193652 -403.185613 -403.184669 -403.226232  31.707 -1954.568171 -1967.299073 -1978.560977 -1818.763928
47738    gdb_47739                 O=C1NCCCC11CN1       2.53760    1.698840    1.145090   3.8915   76.29 -0.2456  0.0205  0.2661  1084.9791  0.163024 -419.237348 -419.229532 -419.228587 -419.269650  30.619 -1833.383633 -1845.365290 -1856.033570 -1703.782316
47739    gdb_47740                 O=C1NCCCC11CO1       2.50464    1.739080    1.152130   4.3256   72.68 -0.2407  0.0119  0.2526  1066.9498  0.149738 -439.111656 -439.103821 -439.102877 -439.144206  30.164 -1766.781710 -1777.862891 -1787.938803 -1644.073580
47740    gdb_47741               C1CC12C(=O)NCCN2       2.51071    1.740960    1.162460   3.6173   76.55 -0.2168  0.0316  0.2483  1076.5551  0.162568 -419.231960 -419.224064 -419.223120 -419.264301  31.158 -1830.002614 -1841.934070 -1852.602978 -1700.425771
47741    gdb_47742               C1CC12C(=O)NCCO2       2.53277    1.790850    1.184440   3.4386   73.34 -0.2348  0.0271  0.2619  1048.1529  0.149466 -439.109602 -439.101796 -439.100852 -439.141903  30.461 -1765.492806 -1776.592186 -1786.668098 -1642.628427
47742    gdb_47743             C1CC2(CC2)C(=O)OC1       2.51430    1.714950    1.153690   4.3601   75.77 -0.2586  0.0144  0.2730  1085.0674  0.161158 -423.065042 -423.057181 -423.056237 -423.097629  30.605 -1886.135177 -1898.089223 -1908.758131 -1757.072891
47743    gdb_47744                 O=C1OCCCC11CN1       2.55077    1.734540    1.163390   3.7766   72.27 -0.2570  0.0010  0.2580  1058.4927  0.150117 -439.107669 -439.099997 -439.099052 -439.139997  29.598 -1764.279832 -1775.463297 -1785.538581 -1641.432395
47744    gdb_47745                 O=C1OCCCC11CO1       2.36837    1.828850    1.269680   4.1334   67.84 -0.2573 -0.0063  0.2510  1011.8044  0.136877 -458.979698 -458.971922 -458.970978 -459.012396  29.228 -1696.247816 -1706.477468 -1715.960384 -1580.370121
47745    gdb_47746               C1CC12C(=O)OCCN2       2.53157    1.772590    1.180530   3.8987   72.58 -0.2288  0.0119  0.2407  1050.4728  0.149744 -439.103207 -439.095488 -439.094544 -439.135513  30.047 -1761.479886 -1772.633859 -1782.709771 -1638.618644
47746    gdb_47747               C1CC12C(=O)OCCO2       2.55799    1.819630    1.202050   3.5766   69.39 -0.2489  0.0066  0.2555  1022.8525  0.136710 -458.980822 -458.973212 -458.972268 -459.013057  29.306 -1696.953136 -1707.286954 -1716.769870 -1580.784905
47747    gdb_47748                 C1CC12COCOC2=O       2.58908    1.758790    1.179040   3.5308   68.54 -0.2690  0.0049  0.2739  1032.6545  0.137412 -458.985758 -458.978178 -458.977234 -459.018164  28.860 -1700.050520 -1710.403164 -1719.886080 -1583.989593
47748    gdb_47749                 O=C1OCOCC11CN1       2.63124    1.776490    1.187240   2.3674   65.07 -0.2670 -0.0085  0.2584  1007.1876  0.126347 -475.027419 -475.020024 -475.019080 -475.059576  27.881 -1577.589001 -1587.168554 -1596.058474 -1467.749199
47749    gdb_47750                 O=C1OCOCC11CO1       2.47559    1.859230    1.269510   3.1976   60.79 -0.2698 -0.0194  0.2505   967.3345  0.112968 -494.899092 -494.891608 -494.890664 -494.931652  27.510 -1509.333593 -1517.968744 -1526.265668 -1406.484240
47750    gdb_47751                  N=C1NCCOC1C#C       2.75420    1.474990    1.010550   3.7171   76.82 -0.2343  0.0207  0.2549  1149.5478  0.136668 -417.966861 -417.958570 -417.957626 -417.999890  31.589 -1663.993226 -1673.899710 -1683.382626 -1548.219070
47751    gdb_47752                  N=C1NCCOC1C#N       1.96899    1.855160    1.315430   5.1169   70.61 -0.2478 -0.0042  0.2436  1018.3504  0.126241 -434.072581 -434.064354 -434.063410 -434.105951  29.930 -1581.729306 -1590.786771 -1599.676691 -1472.546505
47752    gdb_47753                  N=C1OCCCC1C#C       2.74726    1.413190    0.982170   3.3666   79.24 -0.2554  0.0155  0.2709  1187.5410  0.148337 -401.931342 -401.922968 -401.922024 -401.964486  31.962 -1790.308905 -1801.052486 -1811.128398 -1668.229539
47753    gdb_47754                  N=C1OCCCC1C#N       2.75209    1.426060    0.988730   6.1924   74.14 -0.2775 -0.0013  0.2763  1158.0906  0.138056 -418.038948 -418.030924 -418.029980 -418.071919  29.934 -1709.228467 -1719.302496 -1728.785412 -1593.417916
47754    gdb_47755                  N=C1OCCNC1C#C       2.00589    1.780500    1.312530   2.7457   75.10 -0.2348  0.0124  0.2472  1042.2497  0.137354 -417.965389 -417.957055 -417.956111 -417.998645  31.278 -1663.069532 -1672.949034 -1682.431950 -1547.437822
47755    gdb_47756                  N=C1OCCNC1C#N       1.99951    1.791130    1.321630   4.6504   70.10 -0.2536 -0.0069  0.2468  1020.5050  0.126790 -434.071599 -434.063539 -434.062595 -434.104943  29.424 -1581.113092 -1590.275351 -1599.165271 -1471.913976
47756    gdb_47757                  N=C1OCCOC1C#C       2.03509    1.793380    1.318880   3.1988   71.94 -0.2658  0.0029  0.2688  1023.9700  0.124263 -437.843476 -437.835224 -437.834279 -437.876921  30.425 -1598.838966 -1607.881371 -1616.770663 -1490.063419
47757    gdb_47758                  N=C1OCCOC1C#N       2.03863    1.814700    1.328600   4.0623   66.91 -0.2843 -0.0182  0.2661   998.9534  0.113747 -453.948368 -453.940417 -453.939473 -453.981758  28.512 -1516.055469 -1524.397574 -1532.694498 -1413.622782
47758    gdb_47759                  N=C1OCOCC1C#C       2.12785    1.761480    1.231760   2.0780   71.71 -0.2653  0.0003  0.2656  1043.2013  0.124737 -437.852815 -437.844772 -437.843828 -437.885675  30.065 -1604.699273 -1613.872827 -1622.762747 -1495.556632
47759    gdb_47760                  N=C1OCOCC1C#N       2.13482    1.782900    1.237840   4.8822   66.74 -0.2882 -0.0194  0.2688  1017.8408  0.114394 -453.958936 -453.951244 -453.950300 -453.991652  28.026 -1522.686984 -1531.191613 -1539.488537 -1419.831356
47760    gdb_47761                  O=C1CCCCC1C#C       1.95909    1.647030    1.222650   2.8336   80.83 -0.2365 -0.0198  0.2166  1119.6786  0.159692 -385.896943 -385.888404 -385.887459 -385.930129  32.815 -1917.327394 -1928.856617 -1939.524897 -1788.897010
47761    gdb_47762                  O=C1CCCCC1C#N       1.96534    1.664810    1.231690   3.9014   75.70 -0.2593 -0.0390  0.2203  1093.1040  0.149413 -402.003928 -401.995750 -401.994806 -402.036949  30.729 -1835.857273 -1846.723846 -1856.799759 -1713.700724
47762    gdb_47763                  O=C1CCCNC1C#C       1.99851    1.671290    1.241160   2.4894   77.74 -0.2184 -0.0241  0.1943  1090.7836  0.148344 -401.930697 -401.922272 -401.921328 -401.963789  32.199 -1789.904162 -1800.615740 -1810.691652 -1667.792165
47763    gdb_47764                  O=C1CCCNC1C#N       2.00581    1.688710    1.245130   4.2007   72.55 -0.2382 -0.0441  0.1941  1066.3226  0.137924 -418.036478 -418.028375 -418.027431 -418.069469  30.234 -1707.678520 -1717.702976 -1727.185892 -1591.880519
47764    gdb_47765                  O=C1CCCOC1C#C       2.03389    1.704920    1.232520   3.0050   74.03 -0.2370 -0.0307  0.2064  1072.7167  0.135508 -421.809145 -421.800830 -421.799886 -421.842214  31.330 -1725.900126 -1735.792178 -1745.275094 -1610.511261
47765    gdb_47766                  O=C1CCCOC1C#N       2.03985    1.723970    1.235780   3.7888   68.93 -0.2588 -0.0516  0.2073  1048.7317  0.125035 -437.913646 -437.905641 -437.904696 -437.946621  29.406 -1642.871273 -1652.068672 -1660.957965 -1533.800796
47766    gdb_47767                  O=C1CCNCC1C#N       2.01854    1.688290    1.232280   4.7683   72.99 -0.2515 -0.0399  0.2116  1068.4238  0.138075 -418.040044 -418.031999 -418.031054 -418.072948  30.044 -1709.916217 -1719.977069 -1729.459357 -1594.063623
47767    gdb_47768                  O=C1CCOCC1C#C       2.02263    1.696810    1.235520   1.6274   74.41 -0.2434 -0.0275  0.2158  1070.6801  0.135615 -421.811641 -421.803344 -421.802400 -421.844727  31.213 -1727.466389 -1737.369736 -1746.852652 -1612.088191
47768    gdb_47769                  O=C1CCOCC1C#N       2.02820    1.716370    1.245230   3.6692   69.38 -0.2679 -0.0472  0.2208  1044.2774  0.125310 -437.917752 -437.909820 -437.908876 -437.950659  29.141 -1645.447825 -1654.691032 -1663.580952 -1536.334677
47769    gdb_47770                  O=C1CNCCC1C#C       2.01471    1.654460    1.229170   2.3149   77.60 -0.2168 -0.0254  0.1914  1092.1305  0.148367 -401.931184 -401.922712 -401.921768 -401.964383  32.230 -1790.209758 -1800.891844 -1810.967756 -1668.164906
47770    gdb_47771                  O=C1CNCCC1C#N       2.02375    1.669140    1.236430   3.8548   72.58 -0.2336 -0.0447  0.1889  1066.5690  0.138042 -418.037550 -418.029437 -418.028493 -418.070580  30.170 -1708.351209 -1718.369391 -1727.852307 -1592.577681
47771    gdb_47772                  O=C1COCCC1C#C       2.06162    1.669840    1.216570   2.6538   73.89 -0.2353 -0.0326  0.2027  1074.6502  0.135507 -421.807787 -421.799440 -421.798496 -421.840921  31.341 -1725.047969 -1734.919940 -1744.402856 -1609.699892
47772    gdb_47773                  O=C1COCCC1C#N       2.07094    1.684210    1.217940   3.1344   68.88 -0.2558 -0.0529  0.2029  1051.2023  0.125142 -437.913528 -437.905529 -437.904584 -437.946537  29.295 -1642.797227 -1651.998391 -1660.887684 -1533.748085
47773    gdb_47774                  O=C1COCOC1C#C       2.17346    1.709910    1.220950   2.3614   66.56 -0.2434 -0.0435  0.1999  1029.7629  0.111542 -457.726155 -457.718087 -457.717143 -457.759153  29.682 -1537.489921 -1545.759235 -1554.056159 -1435.171441
47774    gdb_47775                  O=C1COCOC1C#N       2.20389    1.715800    1.211670   2.4968   61.62 -0.2657 -0.0649  0.2008  1009.7577  0.100935 -473.829344 -473.821559 -473.820615 -473.862353  27.805 -1453.637776 -1461.195495 -1468.899423 -1357.703573
47775    gdb_47776                  O=C1NCCCC1C#C       2.67878    1.408510    0.978910   4.1602   78.42 -0.2402  0.0237  0.2638  1194.1970  0.148960 -401.962105 -401.953658 -401.952714 -401.995388  32.122 -1809.612964 -1820.310738 -1830.386650 -1687.620822
47776    gdb_47777                  O=C1NCCCC1C#N       2.68335    1.421150    0.985340   7.0740   73.26 -0.2607  0.0060  0.2667  1165.0990  0.138762 -418.069782 -418.061710 -418.060766 -418.102833  30.035 -1728.577079 -1738.620989 -1748.103905 -1612.816729
47777    gdb_47778                  O=C1NCCNC1C#C       2.72724    1.450530    1.001610   4.0920   75.48 -0.2336  0.0241  0.2576  1157.3528  0.137462 -417.996692 -417.988401 -417.987457 -418.029782  31.436 -1682.712447 -1692.618931 -1702.101847 -1566.976569
47778    gdb_47779                  O=C1NCCNC1C#N       2.71552    1.467630    1.012950   7.0329   70.28 -0.2547  0.0058  0.2605  1126.7484  0.127179 -434.103020 -434.095078 -434.094134 -434.135950  29.419 -1600.830052 -1610.066357 -1618.956277 -1491.371147
47779    gdb_47780                  O=C1NCCOC1C#C       2.67698    1.496690    1.035470   3.7243   71.89 -0.2398  0.0175  0.2573  1122.6413  0.124445 -437.873672 -437.865420 -437.864476 -437.906947  30.746 -1617.787228 -1626.829633 -1635.719553 -1508.905004
47780    gdb_47781                  O=C1OCCCC1C#C       2.09993    1.711720    1.190010   4.3788   73.91 -0.2565 -0.0007  0.2558  1080.1337  0.136295 -421.832767 -421.824488 -421.823544 -421.865952  30.981 -1740.723144 -1750.637786 -1760.120702 -1625.407070
47781    gdb_47782                  O=C1OCCCC1C#N       2.11385    1.726620    1.188860   5.7489   68.91 -0.2816 -0.0206  0.2610  1057.1041  0.125917 -437.938669 -437.930716 -437.929772 -437.971798  28.961 -1658.573430 -1667.803460 -1676.693380 -1549.599590
47782    gdb_47783                  O=C1OCCNC1C#C       2.18433    1.717570    1.191300   3.8078   70.46 -0.2355 -0.0035  0.2320  1055.8790  0.124847 -437.866285 -437.858116 -437.857172 -437.899387  30.393 -1613.151819 -1622.246307 -1631.136227 -1504.161036
47783    gdb_47784                  O=C1OCCNC1C#N       2.23859    1.712490    1.175610   5.9887   65.45 -0.2557 -0.0218  0.2339  1037.4755  0.114313 -453.971345 -453.963462 -453.962518 -454.004497  28.504 -1530.473743 -1538.858518 -1547.155442 -1427.891709
47784    gdb_47785                  O=C1OCCOC1C#C       2.27687    1.723890    1.183940   3.6345   67.05 -0.2592 -0.0069  0.2523  1036.8133  0.112049 -457.745847 -457.737816 -457.736872 -457.778893  29.488 -1549.846829 -1558.139360 -1566.436284 -1447.558469
47785    gdb_47786                  O=C1OCCOC1C#N       2.32025    1.727050    1.176980   5.1267   62.16 -0.2826 -0.0266  0.2560  1015.4021  0.101607 -473.849431 -473.841727 -473.840783 -473.882330  27.556 -1466.242549 -1473.851096 -1481.555024 -1370.239320
47786    gdb_47787                  O=C1OCOCC1C#C       2.18737    1.750190    1.204350   3.3730   66.99 -0.2639 -0.0099  0.2540  1032.2108  0.112373 -457.752706 -457.744707 -457.743763 -457.785791  29.243 -1554.150913 -1562.463525 -1570.760449 -1451.887026
47787    gdb_47788                  O=C1OCOCC1C#N       2.20598    1.762770    1.202270   5.3546   62.11 -0.2924 -0.0299  0.2625  1009.7291  0.102030 -473.857400 -473.849750 -473.848805 -473.890363  27.209 -1471.243169 -1478.885601 -1486.588901 -1375.280100
47788    gdb_47789                 N=C1OCCCC2CC12       2.30568    1.760260    1.191350   3.0488   81.00 -0.2509  0.0162  0.2671  1091.3955  0.173857 -403.152962 -403.145116 -403.144171 -403.185402  31.121 -1929.034830 -1941.886841 -1953.148118 -1793.142736
47789    gdb_47790                 N=C1OCCCC2NC12       2.40626    1.743430    1.170920   2.9661   77.75 -0.2478  0.0114  0.2592  1079.3495  0.162523 -419.194488 -419.186753 -419.185809 -419.226919  30.252 -1806.488597 -1818.521082 -1829.189990 -1676.968229
47790    gdb_47791                 N=C1OCCCC2OC12       2.44046    1.759500    1.179970   3.6164   74.05 -0.2609 -0.0026  0.2583  1057.8392  0.149657 -439.076733 -439.069065 -439.068121 -439.109175  29.523 -1744.867213 -1756.053189 -1766.129101 -1622.091312
47791    gdb_47792                 N=C1OCCCN2CC12       2.34134    1.816810    1.221860   3.0864   78.18 -0.2320  0.0032  0.2352  1055.1159  0.161732 -419.184204 -419.176464 -419.175520 -419.216539  30.370 -1800.035294 -1812.064642 -1822.733550 -1670.454686
47792    gdb_47793                 N=C1OCCOC2CC12       2.48579    1.762900    1.213250   2.3966   74.12 -0.2404  0.0119  0.2522  1037.5686  0.149615 -439.066735 -439.059173 -439.058229 -439.098911  29.702 -1738.593378 -1749.845870 -1759.921782 -1615.650560
47793    gdb_47794                 N=C1OCOCC2CC12       2.45706    1.791940    1.222020   2.3221   74.00 -0.2584  0.0101  0.2685  1033.0099  0.150189 -439.079351 -439.071850 -439.070906 -439.111493  29.292 -1746.510032 -1757.800801 -1767.876713 -1623.545878
47794    gdb_47795                 N=C1OCOCC2CN12       2.40866    1.936980    1.343500   2.9279   69.86 -0.2465  0.0039  0.2505   967.8157  0.137953 -455.110540 -455.103234 -455.102290 -455.142491  28.426 -1617.477239 -1628.001192 -1637.484108 -1500.770605
47795    gdb_47796                 N=C1OCOCC2NC12       2.53124    1.789030    1.195780   2.9545   70.74 -0.2544  0.0044  0.2588  1024.3806  0.138690 -455.116188 -455.108770 -455.107826 -455.148413  28.465 -1621.021409 -1631.475082 -1640.957998 -1504.486713
47796    gdb_47797                 N=C1OCOCC2OC12       2.57212    1.802800    1.201610   3.4175   67.13 -0.2706 -0.0103  0.2603  1004.5575  0.125822 -474.997663 -474.990311 -474.989367 -475.029900  27.724 -1558.916844 -1568.523379 -1577.413299 -1449.127241
47797    gdb_47798                 O=C1CCCCC2CC12       2.17089    1.824710    1.211350   2.8292   81.93 -0.2370 -0.0115  0.2255  1098.4764  0.185024 -387.115714 -387.107724 -387.106780 -387.148033  31.982 -2054.265546 -2067.916376 -2079.771276 -1911.920149
47798    gdb_47799                 O=C1CCCCC2CN12       2.18109    1.891110    1.178960   3.5129   79.41 -0.2386  0.0109  0.2496  1087.1696  0.173707 -403.173304 -403.165493 -403.164549 -403.205498  30.874 -1941.799618 -1954.673592 -1965.935496 -1805.753156
47799    gdb_47800                 O=C1CCCCC2NC12       2.09754    1.882080    1.178830   3.9589   78.52 -0.2321 -0.0143  0.2178  1093.0275  0.173369 -403.153035 -403.145106 -403.144162 -403.185488  31.264 -1929.080638 -1941.880566 -1953.142470 -1793.196701
47800    gdb_47801                 O=C1CCCCC2OC12       2.13275    1.890300    1.198730   4.1650   74.40 -0.2413 -0.0228  0.2185  1066.2975  0.160602 -423.034306 -423.026477 -423.025533 -423.066656  30.513 -1866.848060 -1878.822187 -1889.491095 -1737.637054
47801    gdb_47802                 O=C1CCCCN2CC12       2.19660    1.885830    1.230610   1.7768   78.80 -0.2278 -0.0241  0.2037  1066.9146  0.173042 -403.147021 -403.139127 -403.138182 -403.179338  31.129 -1925.306799 -1938.128690 -1949.389966 -1789.337521
47802    gdb_47803                 O=C1CCCOC2CC12       2.15568    1.975430    1.229800   3.2869   75.45 -0.2416 -0.0152  0.2264  1047.5470  0.160637 -423.032896 -423.025153 -423.024209 -423.065085  30.514 -1865.963272 -1877.991365 -1888.660273 -1736.651238
47803    gdb_47804                 O=C1CCOCC2CC12       2.27123    1.752860    1.194270   2.2917   75.99 -0.2373 -0.0135  0.2238  1070.6424  0.161285 -423.036274 -423.028559 -423.027615 -423.068551  30.316 -1868.082998 -1880.128661 -1890.797569 -1738.826184
47804    gdb_47805                 O=C1CCOCC2CN12       2.28449    1.934090    1.212600   2.3112   72.51 -0.2467  0.0025  0.2491  1027.2944  0.149777 -439.088626 -439.081121 -439.080177 -439.120574  29.233 -1752.330178 -1763.618437 -1773.694349 -1629.244287
47805    gdb_47806                 O=C1CCOCC2NC12       2.30649    1.774700    1.213110   2.3769   72.63 -0.2382 -0.0200  0.2182  1044.5103  0.149733 -439.075649 -439.068049 -439.067105 -439.107839  29.513 -1744.186993 -1755.415639 -1765.491551 -1621.252960
47806    gdb_47807                 O=C1CCOCC2OC12       2.33815    1.792360    1.225020   1.9827   68.84 -0.2498 -0.0332  0.2166  1022.3241  0.136807 -458.956787 -458.949242 -458.948298 -458.988993  28.800 -1681.870957 -1692.245563 -1701.728479 -1565.684528
47807    gdb_47808                 O=C1CNCCC2NC12       2.09217    1.935100    1.155370   4.4142   75.38 -0.2204 -0.0200  0.2004  1079.7387  0.161785 -419.184733 -419.176825 -419.175881 -419.217298  30.801 -1800.367247 -1812.291173 -1822.960081 -1670.930965
47808    gdb_47809                 O=C1CNCCC2OC12       2.12195    1.947450    1.174450   4.7244   71.31 -0.2278 -0.0294  0.1985  1053.2936  0.148904 -439.065605 -439.057762 -439.056817 -439.098164  30.102 -1737.884293 -1748.960454 -1759.035739 -1615.181811
47809    gdb_47810                 O=C1CNCCN2CC12       2.15535    1.956490    1.197940   2.3450   75.56 -0.2263 -0.0282  0.1981  1056.6974  0.161334 -419.178695 -419.170796 -419.169852 -419.211210  30.670 -1796.578347 -1808.507921 -1819.176829 -1667.110690
47810    gdb_47811                 O=C1COCCC2CC12       2.17442    1.903120    1.199280   3.3982   75.55 -0.2346 -0.0254  0.2091  1060.7259  0.160637 -423.025263 -423.017391 -423.016447 -423.057793  30.609 -1861.173496 -1873.120640 -1883.789548 -1732.075442
47811    gdb_47812                 O=C1COCCC2CN12       2.24186    1.953490    1.192600   3.9680   73.04 -0.2385 -0.0016  0.2369  1038.3216  0.149571 -439.084080 -439.076479 -439.075535 -439.116164  29.408 -1749.477522 -1760.705540 -1770.781452 -1626.476973
47812    gdb_47813                 O=C1COCCC2NC12       2.10819    1.962240    1.159010   4.4246   72.15 -0.2324 -0.0298  0.2026  1058.7623  0.149087 -439.062743 -439.054944 -439.054000 -439.095437  29.860 -1736.088362 -1747.192134 -1757.268046 -1613.470594
47813    gdb_47814                 O=C1COCCC2OC12       2.13574    1.978270    1.179860   4.1806   68.16 -0.2396 -0.0394  0.2002  1031.7165  0.136244 -458.943096 -458.935381 -458.934437 -458.975704  29.143 -1673.279731 -1683.547661 -1693.030577 -1557.345561
47814    gdb_47815                 O=C1COCCN2CC12       2.17614    1.978980    1.205560   1.9704   72.25 -0.2346 -0.0374  0.1972  1034.4063  0.148617 -439.056516 -439.048728 -439.047784 -439.089094  29.758 -1732.180864 -1743.291538 -1753.367450 -1609.490304
47815    gdb_47816                 O=C1COCOC2CC12       2.15683    2.057350    1.208750   3.4666   68.55 -0.2462 -0.0321  0.2141  1013.8929  0.136725 -458.949709 -458.942140 -458.941196 -458.982180  28.888 -1677.429448 -1687.788994 -1697.271910 -1561.409309
47816    gdb_47817                 O=C1NCCCC2CC12       2.20844    1.852310    1.185300   3.7840   78.69 -0.2357  0.0290  0.2647  1083.5626  0.174205 -403.181708 -403.173818 -403.172874 -403.214036  31.493 -1947.073203 -1959.897605 -1971.159509 -1811.110828
47817    gdb_47818                 O=C1NCCCC2CN12       2.36424    1.882880    1.238880   4.1873   75.43 -0.2361  0.0472  0.2833  1036.3687  0.162787 -419.232220 -419.224533 -419.223589 -419.264189  30.484 -1830.165767 -1842.228372 -1852.897280 -1700.355490
47818    gdb_47819                 O=C1NCCCC2NC12       2.39482    1.702470    1.250550   3.3195   75.44 -0.2322  0.0217  0.2539  1053.7106  0.163330 -419.220415 -419.212614 -419.211670 -419.252660  30.596 -1822.758023 -1834.749092 -1845.418000 -1693.120938
47819    gdb_47820                 O=C1NCCCC2OC12       2.43247    1.721700    1.275730   3.4750   71.58 -0.2445  0.0089  0.2534  1027.0590  0.150416 -439.103412 -439.095685 -439.094741 -439.135644  29.895 -1761.608526 -1772.757478 -1782.833390 -1638.700848
47820    gdb_47821                 O=C1NCCCN2CC12       2.23509    1.931470    1.215920   3.0844   75.48 -0.2267  0.0213  0.2480  1046.1516  0.162407 -419.214751 -419.207031 -419.206087 -419.246879  30.546 -1819.203812 -1831.245710 -1841.914618 -1689.493309
47821    gdb_47822                 O=C1NCCOC2CC12       2.29347    1.939730    1.227040   4.0079   72.35 -0.2386  0.0261  0.2647  1024.1140  0.149853 -439.098444 -439.090822 -439.089878 -439.130544  29.967 -1758.491061 -1769.705902 -1779.781814 -1635.500552
47822    gdb_47823                 O=C1OCCCC2CC12       2.39075    1.716800    1.151840   4.4224   75.94 -0.2548  0.0043  0.2591  1087.1208  0.161548 -423.052281 -423.044459 -423.043515 -423.085104  30.285 -1878.127534 -1890.106054 -1900.774962 -1749.213340
47823    gdb_47824                 O=C1OCCCC2CN12       2.24125    2.021420    1.229640   4.4283   72.15 -0.2544  0.0153  0.2697  1022.5549  0.149689 -439.099321 -439.091740 -439.090796 -439.131544  29.231 -1759.041386 -1770.281955 -1780.357867 -1636.128061
47824    gdb_47825                 O=C1OCCCC2NC12       2.45993    1.728690    1.142770   4.6509   72.47 -0.2515  0.0002  0.2518  1069.5432  0.150184 -439.093259 -439.085555 -439.084611 -439.126013  29.439 -1755.237427 -1766.400812 -1776.476724 -1632.657309
47825    gdb_47826                 O=C1OCCCC2OC12       2.48678    1.742620    1.156090   4.7733   68.92 -0.2676 -0.0173  0.2503  1047.6598  0.137243 -458.974141 -458.966479 -458.965535 -459.007105  28.736 -1692.760748 -1703.061936 -1712.544852 -1577.049971
47826    gdb_47827                 O=C1OCCCN2CC12       2.43459    1.769540    1.165860   4.0804   73.10 -0.2421 -0.0029  0.2392  1056.0205  0.149324 -439.083111 -439.075373 -439.074429 -439.115811  29.597 -1748.869466 -1760.011515 -1770.087427 -1626.255462
47827    gdb_47828                 O=C1OCCOC2CC12       2.55558    1.732310    1.177170   3.3837   68.96 -0.2482 -0.0005  0.2477  1030.5884  0.137314 -458.966362 -458.958837 -458.957892 -458.998844  28.859 -1687.879356 -1698.266512 -1707.748801 -1571.866119
47828    gdb_47829                 O=C1OCOCC2CC12       2.51828    1.766320    1.194790   3.9884   68.88 -0.2624 -0.0030  0.2594  1023.6610  0.137890 -458.978709 -458.971263 -458.970319 -459.011033  28.444 -1695.627209 -1706.063939 -1715.546855 -1579.514827
47829    gdb_47830                 O=C1OCOCC2CN12       2.34204    2.065600    1.249130   3.8102   65.03 -0.2652  0.0062  0.2714   970.3534  0.126053 -475.020828 -475.013611 -475.012667 -475.052740  27.427 -1573.453090 -1583.144339 -1592.034259 -1463.459547
47830    gdb_47831                 O=C1OCOCC2NC12       2.57215    1.781770    1.175570   4.7539   65.48 -0.2575 -0.0084  0.2491  1011.9203  0.126364 -475.014635 -475.007272 -475.006328 -475.047043  27.641 -1569.566926 -1579.166559 -1588.056479 -1459.884628
47831    gdb_47832                 O=C1OCOCC2OC12       2.60696    1.795850    1.184470   4.6816   61.95 -0.2734 -0.0255  0.2479   991.6270  0.113427 -494.894730 -494.887414 -494.886469 -494.927286  26.924 -1506.596398 -1515.336971 -1523.633268 -1403.744536
47832    gdb_47833                  N=C1CC=CCCCO1       2.51063    1.523500    1.057690   3.2907   82.65 -0.2478  0.0019  0.2497  1166.9758  0.173361 -403.160831 -403.152684 -403.151739 -403.193500  31.971 -1933.972698 -1946.635829 -1957.897106 -1798.224303
47833    gdb_47834                  N=C1CC=CCOCO1       2.60498    1.572320    1.086240   2.6689   75.24 -0.2620 -0.0134  0.2486  1106.8198  0.149563 -439.081915 -439.074072 -439.073128 -439.114470  30.239 -1748.118965 -1759.195126 -1769.271038 -1625.413972
47834    gdb_47835                  N=C1CN=COCCO1       2.68456    1.613620    1.112010   4.0682   71.89 -0.2624 -0.0143  0.2481  1068.9455  0.137487 -455.135706 -455.127871 -455.126926 -455.168280  29.504 -1633.269130 -1643.461131 -1652.943420 -1516.953434
47835    gdb_47836                  N=C1COCCN=CN1       2.45209    1.665050    1.191900   1.2779   76.47 -0.2394 -0.0123  0.2270  1062.8817  0.150333 -435.261183 -435.253257 -435.252313 -435.293866  30.437 -1699.736138 -1710.759589 -1720.835501 -1576.751277
47836    gdb_47837                  N=C1NC=NCCCO1       2.29738    1.867300    1.207460   1.5512   75.71 -0.2410 -0.0050  0.2360  1042.5945  0.150284 -435.272663 -435.264772 -435.263827 -435.304925  30.618 -1706.939942 -1717.985355 -1728.060640 -1583.690899
47837    gdb_47838                C1CC=CCC(=O)NC1       2.20529    1.624180    1.194940   3.5833   80.69 -0.2345  0.0155  0.2500  1115.3790  0.173968 -403.190225 -403.182076 -403.181132 -403.222859  32.046 -1952.417697 -1965.079574 -1976.341478 -1816.647340
47838    gdb_47839                C1CC=CCC(=O)OC1       2.47712    1.547080    1.067670   4.3424   77.48 -0.2459 -0.0084  0.2374  1141.6538  0.161164 -423.061723 -423.053722 -423.052778 -423.094273  31.066 -1884.052474 -1895.918670 -1906.587578 -1754.966970
47839    gdb_47840                  C1C=CCOCOC1=O       2.58097    1.592280    1.095400   4.2099   70.25 -0.2576 -0.0234  0.2342  1082.7661  0.137260 -458.982089 -458.974376 -458.973432 -459.014540  29.374 -1697.748190 -1708.017375 -1717.500291 -1581.715501
47840    gdb_47841                C1CCC(=O)CC=CC1       2.34451    1.518250    1.055800   2.8770   84.31 -0.2274 -0.0135  0.2139  1187.1151  0.184682 -387.120898 -387.112514 -387.111570 -387.153845  32.832 -2057.518552 -2070.922145 -2082.777045 -1915.567231
47841    gdb_47842                C1CCC(=O)NC=CC1       2.37526    1.516390    1.081560   3.0412   82.46 -0.2226 -0.0012  0.2214  1162.8941  0.173734 -403.192062 -403.183791 -403.182847 -403.225208  32.163 -1953.570431 -1966.155752 -1977.417656 -1818.121359
47842    gdb_47843                C1CCN=COC(=O)C1       2.29247    1.697810    1.261160   2.8902   72.91 -0.2636 -0.0167  0.2470  1045.1070  0.149148 -439.121660 -439.113742 -439.112797 -439.154344  30.136 -1773.059310 -1784.088408 -1794.163693 -1650.435266
47843    gdb_47844                C1CC(=O)CN=COC1       2.46934    1.643820    1.120230   3.9265   73.30 -0.2389 -0.0243  0.2146  1084.3693  0.148835 -439.097467 -439.089382 -439.088438 -439.130451  30.317 -1757.877985 -1768.802289 -1778.878201 -1635.442194
47844    gdb_47845                  C1COCC=CCC1=O       2.45750    1.543790    1.079620   1.9386   77.26 -0.2373 -0.0247  0.2125  1127.8561  0.160519 -423.034552 -423.026384 -423.025440 -423.067394  31.367 -1867.002427 -1878.763829 -1889.432737 -1738.100156
47845    gdb_47846                  C1COCC=CNC1=O       2.48484    1.547760    1.098610   2.5239   75.42 -0.2346 -0.0153  0.2193  1106.5598  0.149867 -439.106969 -439.098994 -439.098050 -439.139771  30.553 -1763.840575 -1774.833905 -1784.909817 -1641.290578
47846    gdb_47847                C1COC=NCC(=O)N1       2.32405    1.762590    1.270130   4.5534   70.17 -0.2357 -0.0044  0.2313  1016.5093  0.137929 -455.163555 -455.155695 -455.154751 -455.196117  29.675 -1650.744628 -1660.920942 -1670.403858 -1534.421402
47847    gdb_47848                C1COC(=O)CN=CO1       2.64334    1.631860    1.116690   4.5167   66.87 -0.2658 -0.0238  0.2420  1047.8651  0.125233 -475.035360 -475.027641 -475.026697 -475.067917  28.634 -1582.572050 -1591.948290 -1600.838210 -1472.983251
47848    gdb_47849                C1CN=COC(=O)CN1       2.38472    1.704440    1.255500   2.3056   69.83 -0.2404 -0.0188  0.2216  1021.8184  0.137812 -455.161169 -455.153335 -455.152391 -455.193730  29.683 -1649.247392 -1659.440020 -1668.922936 -1532.923538
47849    gdb_47850                C1COCC(=O)CC=C1       2.49964    1.529530    1.064550   3.3216   78.09 -0.2290 -0.0221  0.2069  1142.5188  0.160093 -423.034584 -423.026361 -423.025417 -423.067630  31.475 -1867.022508 -1878.749396 -1889.418304 -1738.248248
47850    gdb_47851                C1COCC(=O)NC=C1       2.46138    1.597100    1.126400   2.8912   75.79 -0.2269 -0.0051  0.2218  1096.2107  0.149756 -439.110010 -439.102053 -439.101108 -439.142709  30.535 -1765.748830 -1776.753455 -1786.828740 -1643.134199
47851    gdb_47852                C1COCC(=O)NC=N1       2.54077    1.627640    1.150980   0.9580   71.47 -0.2496 -0.0233  0.2263  1058.6638  0.138296 -455.166306 -455.158602 -455.157658 -455.198716  29.305 -1652.470905 -1662.745110 -1672.228026 -1536.052298
47852    gdb_47853                C1COCC(=O)OC=N1       2.46584    1.727160    1.262340   2.2024   66.57 -0.2685 -0.0229  0.2456   998.9259  0.125161 -475.037898 -475.030290 -475.029346 -475.070268  28.473 -1584.164668 -1593.610561 -1602.500481 -1474.458525
47853    gdb_47854                C1C(=O)COCOC=N1       2.62101    1.649460    1.125990   3.4602   66.64 -0.2465 -0.0345  0.2120  1043.6037  0.124703 -475.018390 -475.010555 -475.009611 -475.051323  28.763 -1571.923223 -1581.226671 -1590.116591 -1462.570367
47854    gdb_47855                C1CC=CNC(=O)OC1       2.42996    1.739110    1.152330   3.1971   74.96 -0.2241  0.0026  0.2266  1070.6078  0.150142 -439.126267 -439.118329 -439.117384 -439.158939  30.314 -1775.950244 -1786.966792 -1797.042076 -1653.318670
47855    gdb_47856                C1C=CNC(=O)OCO1       2.58548    1.773370    1.182950   3.3724   68.39 -0.2314 -0.0051  0.2263  1015.8137  0.126344 -475.050802 -475.043203 -475.042259 -475.083171  28.547 -1592.262044 -1601.713585 -1610.603505 -1482.555273
47856    gdb_47857                C1CN=CNC(=O)OC1       2.50550    1.741530    1.162810   1.8026   71.17 -0.2458 -0.0156  0.2302  1043.1083  0.138225 -455.177310 -455.169426 -455.168481 -455.210164  29.435 -1659.376014 -1669.537268 -1679.019556 -1543.236021
47857    gdb_47858                C1CC=CNC(=O)NC1       2.26219    1.778800    1.156640   3.7249   78.11 -0.2210  0.0019  0.2229  1086.2351  0.163138 -419.243045 -419.235048 -419.234103 -419.275602  31.139 -1836.958551 -1848.826629 -1859.494910 -1707.517250
47858    gdb_47859                C1CNC(=O)OC=NC1       2.63631    1.649870    1.111250   3.9110   69.75 -0.2612 -0.0080  0.2532  1067.6205  0.138052 -455.180402 -455.172467 -455.171523 -455.213210  29.784 -1661.316272 -1671.445523 -1680.928439 -1545.147414
47859    gdb_47860                C1CN=COC(=O)OC1       2.46093    1.754000    1.298590   3.6105   65.97 -0.2711 -0.0071  0.2640   986.5423  0.125700 -475.054227 -475.046693 -475.045749 -475.086559  28.255 -1594.411263 -1603.903591 -1612.793511 -1484.681274
47860    gdb_47861                  N=C1NCCCCC1=O       2.26988    1.702660    1.118340   5.7386   78.09 -0.2288 -0.0385  0.1903  1116.0037  0.161443 -419.229571 -419.221015 -419.220071 -419.263396  32.093 -1828.503495 -1840.020795 -1850.689703 -1699.857875
47861    gdb_47862                  N=C1NCCCNC1=O       2.42913    1.634840    1.020530   5.3926   75.51 -0.2304 -0.0320  0.1984  1143.8799  0.151888 -435.304767 -435.296732 -435.295788 -435.337911  30.478 -1727.085491 -1738.040543 -1748.116455 -1604.389911
47862    gdb_47863                  N=C1NCCCOC1=O       2.50148    1.658090    1.164020   4.9433   71.03 -0.2370 -0.0372  0.1998  1060.4087  0.138521 -455.180622 -455.172642 -455.171697 -455.213501  30.125 -1661.454324 -1671.555337 -1681.037625 -1545.330019
47863    gdb_47864                  N=C1NCCNCC1=O       2.39441    1.641180    1.057010   3.4060   75.33 -0.2265 -0.0615  0.1651  1122.9687  0.150980 -435.278112 -435.269984 -435.269040 -435.311157  30.889 -1710.359238 -1721.255932 -1731.331844 -1587.601535
47864    gdb_47865                  N=C1NCCOCC1=O       2.36460    1.730960    1.114570   3.6828   70.98 -0.2372 -0.0688  0.1684  1071.2044  0.137839 -455.147946 -455.139747 -455.138803 -455.181412  30.208 -1640.949840 -1650.913428 -1660.396344 -1525.193882
47865    gdb_47866                  N=C1OCCCCC1=O       2.22465    1.782940    1.160450   4.8808   73.91 -0.2491 -0.0573  0.1918  1078.1847  0.148783 -439.105098 -439.096784 -439.095840 -439.138803  30.784 -1762.666506 -1773.447111 -1783.523023 -1640.683149
47866    gdb_47867                  N=C1OCCCNC1=O       2.33988    1.713410    1.142530   5.9463   70.68 -0.2467 -0.0259  0.2209  1072.7258  0.137742 -455.172028 -455.163863 -455.162919 -455.205219  30.366 -1656.061512 -1666.046435 -1675.529351 -1540.132989
47867    gdb_47868                  N=C1OCCCOC1=N       2.34926    1.739290    1.286650   5.0653   72.02 -0.2643 -0.0159  0.2484  1022.1532  0.137958 -455.150810 -455.143021 -455.142077 -455.183253  29.676 -1642.747026 -1652.967893 -1662.450809 -1526.349127
47868    gdb_47869                  N=C1OCCCOC1=O       2.47224    1.719580    1.224760   4.4742   66.86 -0.2693 -0.0455  0.2238  1018.6049  0.126026 -475.051482 -475.043825 -475.042881 -475.084049  28.688 -1592.688751 -1602.103896 -1610.993816 -1483.106226
47869    gdb_47870                  N=C1OCCNCC1=O       2.34753    1.695110    1.146990   4.1418   71.47 -0.2321 -0.0512  0.1809  1068.9547  0.137561 -455.146951 -455.138842 -455.137898 -455.180040  30.231 -1640.325469 -1650.345532 -1659.828448 -1524.332940
47870    gdb_47871                  N=C1OCCOCC1=O       2.32737    1.767580    1.167280   3.9109   67.49 -0.2586 -0.0640  0.1946  1040.4515  0.124475 -475.014963 -475.006834 -475.005890 -475.048667  29.306 -1569.772749 -1578.891710 -1587.781630 -1460.903703
47871    gdb_47872                  N=C1OCOCCC1=O       2.33966    1.832840    1.201540   4.6288   67.07 -0.2553 -0.0616  0.1937  1019.0330  0.125050 -475.029483 -475.021532 -475.020588 -475.062709  29.023 -1578.884180 -1588.114837 -1597.004757 -1469.715184
47872    gdb_47873              C1CCC(=O)C(=O)CC1       2.12928    1.655280    1.143280   4.2625   75.23 -0.2263 -0.0364  0.1899  1124.3916  0.159903 -423.065703 -423.057053 -423.056109 -423.099599  31.896 -1886.549960 -1898.008902 -1908.677810 -1758.309083
47873    gdb_47874              C1CCNC(=O)C(=O)C1       2.25436    1.633640    1.140460   5.4825   72.84 -0.2297 -0.0371  0.1926  1104.1413  0.149294 -439.139388 -439.131024 -439.130080 -439.172666  31.207 -1784.183790 -1794.933019 -1805.008931 -1661.932486
47874    gdb_47875              C1CCOC(=O)C(=O)C1       2.28728    1.736110    1.133760   5.8234   68.99 -0.2497 -0.0617  0.1880  1073.1083  0.136599 -459.004025 -458.995833 -458.994889 -459.037387  30.012 -1711.513227 -1721.481835 -1730.964751 -1596.052199
47875    gdb_47876              C1CC(=O)C(=O)CNC1       2.24300    1.680600    1.104600   4.8070   72.23 -0.2271 -0.0592  0.1679  1107.8777  0.148523 -439.101620 -439.093149 -439.092205 -439.135387  31.268 -1760.484030 -1771.166115 -1781.242027 -1638.539578
47876    gdb_47877              C1CC(=O)C(=O)COC1       2.28004    1.709850    1.098460   3.7653   68.72 -0.2361 -0.0786  0.1575  1087.1420  0.135861 -458.980090 -458.971811 -458.970867 -459.013898  30.261 -1696.493799 -1706.407814 -1715.890730 -1581.312640
47877    gdb_47878                C1CNCCC(=O)C1=O       2.12917    1.655150    1.201490   3.3618   72.25 -0.2265 -0.0349  0.1915  1086.4891  0.148112 -439.107089 -439.098516 -439.097572 -439.141265  31.587 -1763.915876 -1774.533956 -1784.609868 -1642.228076
47878    gdb_47879                C1COCCC(=O)C1=O       2.25872    1.692110    1.152000   4.0009   68.89 -0.2317 -0.0493  0.1824  1071.8794  0.135746 -458.983041 -458.974714 -458.973770 -459.016530  30.340 -1698.345578 -1708.229473 -1717.712389 -1582.964244
47879    gdb_47880                C1COCOC(=O)C1=O       2.40082    1.784690    1.162090   5.6596   62.18 -0.2567 -0.0683  0.1885  1017.3462  0.112717 -494.927283 -494.919383 -494.918439 -494.960487  28.300 -1527.023699 -1535.397806 -1543.694730 -1424.578462
47880    gdb_47881              C1CNC(=O)C(=O)CN1       2.29971    1.662260    1.136980   5.0462   70.15 -0.2213 -0.0450  0.1763  1078.6218  0.137967 -455.174282 -455.166015 -455.165071 -455.207494  30.655 -1657.475917 -1667.396835 -1676.879751 -1541.560572
47881    gdb_47882              C1COC(=O)C(=O)CN1       2.34270    1.757520    1.140570   4.9457   65.94 -0.2354 -0.0704  0.1650  1044.4894  0.125269 -475.037250 -475.029124 -475.028180 -475.070662  29.421 -1583.758042 -1592.878886 -1601.768806 -1474.705763
47882    gdb_47883              C1COCC(=O)C(=O)N1       2.37403    1.663440    1.104800   5.1679   66.57 -0.2359 -0.0593  0.1766  1071.0944  0.125204 -475.048778 -475.040672 -475.039727 -475.082015  29.620 -1590.991966 -1600.125360 -1609.014652 -1481.829873
47883    gdb_47884              C1COC(=O)C(=O)CO1       2.38462    1.755930    1.131350   4.6128   62.47 -0.2556 -0.0825  0.1731  1030.4836  0.112095 -494.911892 -494.903820 -494.902876 -494.945488  28.627 -1517.365708 -1525.631884 -1533.928808 -1415.166454
47884    gdb_47885              C1C(=O)C(=O)COCO1       2.37627    1.696440    1.256750   3.6660   61.77 -0.2372 -0.0689  0.1683  1000.5398  0.111874 -494.910012 -494.902129 -494.901185 -494.943087  28.582 -1516.185991 -1524.570766 -1532.867690 -1413.659805
47885    gdb_47886              C1CNC(=O)C(=O)NC1       2.38386    1.631460    1.203150   6.6777   69.95 -0.2346 -0.0152  0.2194  1056.8906  0.138742 -455.206321 -455.198226 -455.197281 -455.239079  30.613 -1677.580678 -1687.609527 -1697.091815 -1561.380444
47886    gdb_47887              C1CNC(=O)C(=O)OC1       2.34761    1.717980    1.153160   6.3500   66.08 -0.2509 -0.0425  0.2083  1052.8269  0.125231 -475.068793 -475.060574 -475.059630 -475.102515  29.677 -1603.551559 -1612.614044 -1621.503964 -1494.693808
47887    gdb_47888              C1COC(=O)C(=O)OC1       2.36842    1.754920    1.297580   5.7659   62.03 -0.2711 -0.0451  0.2260   984.0098  0.113629 -494.950368 -494.942837 -494.941893 -494.982607  27.905 -1541.509744 -1550.115402 -1558.412326 -1438.458961
47888    gdb_47889                  N=C1OCCOCC=C1       2.68594    1.580360    1.152530   1.3997   76.87 -0.2484 -0.0478  0.2006  1073.2492  0.149505 -439.073141 -439.065242 -439.064298 -439.105700  30.286 -1742.613201 -1753.654222 -1763.730134 -1619.910718
47889    gdb_47890                  N=C1OCOCCC=C1       2.64483    1.641380    1.173890   2.8853   77.34 -0.2507 -0.0370  0.2138  1065.1660  0.149680 -439.087684 -439.079856 -439.078912 -439.120177  30.073 -1751.739064 -1762.824638 -1772.900550 -1628.995166
47890    gdb_47891                C1CCC=CC(=O)CC1       2.31611    1.495960    1.060590   3.0526   83.97 -0.2366 -0.0269  0.2097  1195.6839  0.184116 -387.116890 -387.108299 -387.107355 -387.150503  33.125 -2055.003496 -2068.277194 -2080.132094 -1913.470096
47891    gdb_47892                  O=C1CCCCNC=C1       2.69640    1.383620    1.008100   4.0721   83.82 -0.2210 -0.0408  0.1802  1198.2098  0.173530 -403.164087 -403.155849 -403.154904 -403.196881  32.188 -1936.015867 -1948.621895 -1959.883172 -1800.345911
47892    gdb_47893                C1CC(=O)C=CCOC1       2.46658    1.502910    1.081500   2.0404   76.87 -0.2432 -0.0390  0.2042  1136.9646  0.160221 -423.030828 -423.022552 -423.021608 -423.063943  31.529 -1864.665584 -1876.359214 -1887.028122 -1735.934623
47893    gdb_47894                C1COCCC(=O)C=C1       2.44892    1.527950    1.076340   2.5230   78.06 -0.2365 -0.0354  0.2011  1142.0971  0.160117 -423.035939 -423.027655 -423.026711 -423.069217  31.497 -1867.872782 -1879.561392 -1890.230300 -1739.244105
47894    gdb_47895                  O=C1CNCCNC=C1       2.75374    1.426580    1.039010   4.2872   81.10 -0.2082 -0.0374  0.1708  1157.3951  0.161834 -419.201424 -419.193253 -419.192308 -419.234132  31.851 -1810.840999 -1822.599890 -1833.268171 -1681.494452
47895    gdb_47896                C1CC=CC(=O)COC1       2.61633    1.457510    1.038890   3.2716   79.57 -0.2362 -0.0568  0.1794  1163.5588  0.160675 -423.035748 -423.027535 -423.026591 -423.068940  31.283 -1867.752928 -1879.486091 -1890.154999 -1739.070285
47896    gdb_47897                  O=C1COCCNC=C1       2.77819    1.464470    1.064100   3.9636   77.45 -0.2216 -0.0460  0.1756  1123.9330  0.149210 -439.079437 -439.071474 -439.070530 -439.112000  30.646 -1746.563997 -1757.564858 -1767.640770 -1623.864025
47897    gdb_47898                C1C=CC(=O)COCO1       2.74053    1.485610    1.058850   1.5778   71.76 -0.2468 -0.0685  0.1783  1105.0045  0.136940 -458.955046 -458.947085 -458.946141 -458.988300  29.607 -1680.778464 -1690.892026 -1700.374942 -1565.249664
47898    gdb_47899                C1CCNC(=O)C=CC1       2.53335    1.443980    1.048460   4.0897   81.95 -0.2320 -0.0157  0.2163  1182.6218  0.173984 -403.191298 -403.183054 -403.182110 -403.224007  32.240 -1953.091015 -1965.693278 -1976.955182 -1817.367720
47899    gdb_47900                C1CNC=CC(=O)NC1       2.43838    1.548220    1.097730   5.5471   79.93 -0.2023  0.0027  0.2050  1129.7724  0.162664 -419.245355 -419.237003 -419.236059 -419.278170  32.280 -1838.408097 -1850.053409 -1860.722317 -1709.128693
47900    gdb_47901                C1COCC=CC(=O)N1       2.68605    1.460160    1.067040   2.8366   75.01 -0.2374 -0.0297  0.2077  1125.0985  0.150000 -439.105755 -439.097799 -439.096854 -439.138241  30.656 -1763.078779 -1774.084032 -1784.159317 -1640.330489
47901    gdb_47902                C1CCOC(=O)C=CC1       2.41941    1.682150    1.172880   3.5765   78.00 -0.2650 -0.0503  0.2147  1084.4106  0.161195 -423.060284 -423.052251 -423.051307 -423.093046  30.943 -1883.149489 -1894.995604 -1905.664512 -1754.197017
47902    gdb_47903                C1CNC=CC(=O)OC1       2.79184    1.486850    1.101000   4.6894   75.68 -0.2300 -0.0354  0.1946  1104.7845  0.149938 -439.105266 -439.097409 -439.096464 -439.137643  30.407 -1762.771927 -1773.839304 -1783.914588 -1639.955238
47903    gdb_47904                C1COC(=O)C=CCO1       2.64386    1.627340    1.174560   2.3336   71.03 -0.2555 -0.0659  0.1896  1042.0630  0.136992 -458.969956 -458.962064 -458.961120 -459.002995  29.497 -1690.134623 -1700.291484 -1709.774400 -1574.470909
47904    gdb_47905                C1COCOC(=O)C=C1       2.60397    1.690320    1.194630   3.8805   71.46 -0.2684 -0.0560  0.2124  1035.1287  0.137365 -458.985577 -458.977835 -458.976891 -459.018217  29.191 -1699.936941 -1710.187928 -1719.670844 -1584.022851
47905    gdb_47906                   N=C1CCCCCCO1       2.08848    1.611570    1.119140   3.2312   83.15 -0.2471  0.0318  0.2789  1185.3561  0.197222 -404.370163 -404.361637 -404.360693 -404.403371  33.424 -2064.987792 -2079.190203 -2091.638099 -1916.206663
47906    gdb_47907                   N=C1CCCCOCO1       2.23209    1.612830    1.123860   2.5928   76.01 -0.2589  0.0243  0.2832  1136.1404  0.173433 -440.292469 -440.284207 -440.283263 -440.325588  31.762 -1879.900875 -1892.491215 -1903.753119 -1744.178836
47907    gdb_47908                   N=C1CCCOCCO1       2.18297    1.690240    1.173230   3.6884   77.04 -0.2423  0.0322  0.2745  1114.0209  0.173226 -440.288874 -440.280712 -440.279768 -440.321633  31.741 -1877.644980 -1890.298071 -1901.559975 -1741.697038
47908    gdb_47909                   N=C1CCOCCCO1       2.21764    1.646790    1.151580   2.2866   76.76 -0.2470  0.0253  0.2723  1121.9556  0.173205 -440.290242 -440.281992 -440.281048 -440.323239  31.848 -1878.503412 -1891.101283 -1902.363187 -1742.704817
47909    gdb_47910                   N=C1CNCCOCO1       2.33136    1.606080    1.113510   2.0224   73.13 -0.2263  0.0187  0.2450  1116.3725  0.162164 -456.328034 -456.319846 -456.318901 -456.361106  31.263 -1753.614061 -1765.361657 -1776.029938 -1624.239903
47910    gdb_47911                   N=C1COCCCCO1       2.32676    1.564500    1.077910   3.9425   77.25 -0.2535  0.0184  0.2719  1160.7123  0.173128 -440.281549 -440.273210 -440.272265 -440.314772  31.927 -1873.048477 -1885.590499 -1896.851775 -1737.391698
47911    gdb_47912                   N=C1COCCOCO1       2.45573    1.593820    1.098930   2.7383   70.08 -0.2581  0.0101  0.2682  1102.5224  0.149251 -476.203547 -476.195485 -476.194541 -476.236577  30.282 -1687.768287 -1698.706396 -1708.782308 -1565.105337
47912    gdb_47913                   N=C1COCOCCO1       2.32067    1.689990    1.156120   4.3064   70.42 -0.2569  0.0141  0.2711  1078.7032  0.149453 -476.205929 -476.197981 -476.197037 -476.238844  30.054 -1689.263013 -1700.272659 -1710.348571 -1566.527900
47913    gdb_47914                   N=C1OCCCCCO1       2.13021    1.787970    1.222290   3.4179   75.77 -0.2489  0.0414  0.2903  1090.0749  0.173607 -440.300907 -440.292810 -440.291866 -440.333510  31.617 -1885.195796 -1897.889675 -1909.151579 -1749.149962
47914    gdb_47915                   N=C1OCCCOCO1       2.33333    1.751490    1.225880   2.9177   69.08 -0.2577  0.0324  0.2902  1044.0251  0.149670 -476.222836 -476.215009 -476.214065 -476.255467  29.962 -1699.872308 -1710.957882 -1721.033794 -1576.958982
47915    gdb_47916                   N=C1OCCOCCO1       2.26227    1.855070    1.277970   3.5868   69.72 -0.2448  0.0413  0.2861  1023.1670  0.149351 -476.218120 -476.210328 -476.209384 -476.250424  30.037 -1696.912975 -1708.020512 -1718.096424 -1573.794455
47916    gdb_47917                 C1CCCC(=O)CCC1       1.89418    1.670860    1.151490   2.7149   84.67 -0.2332 -0.0090  0.2242  1196.4904  0.208228 -388.330206 -388.321496 -388.320552 -388.363283  34.432 -2188.518586 -2203.494716 -2216.535608 -2033.277880
47917    gdb_47918                 C1CCCNC(=O)CC1       2.08207    1.577640    1.099680   3.6891   82.07 -0.2336  0.0334  0.2670  1195.1847  0.197836 -404.399477 -404.390949 -404.390005 -404.432544  33.575 -2083.382591 -2097.583747 -2110.031643 -1934.512983
47918    gdb_47919                 C1CCCOC(=O)CC1       2.10613    1.616670    1.122330   4.2722   78.23 -0.2562  0.0165  0.2727  1164.1497  0.184971 -424.271673 -424.263280 -424.262336 -424.304760  32.526 -2015.455369 -2028.852686 -2040.707586 -1873.335876
47919    gdb_47920                 C1CCC(=O)COCC1       1.94648    1.715020    1.158420   3.4682   78.10 -0.2289 -0.0229  0.2061  1150.0083  0.183851 -424.238961 -424.230371 -424.229427 -424.272215  33.058 -1994.928295 -2008.201992 -2020.056893 -1852.913595
47920    gdb_47921                 C1CCOCCC(=O)C1       2.00668    1.701340    1.184930   1.8101   78.44 -0.2374 -0.0153  0.2220  1134.3623  0.184298 -424.250096 -424.241669 -424.240725 -424.282999  32.803 -2001.915607 -2015.291589 -2027.146489 -1859.680652
47921    gdb_47922                 C1CCOCOC(=O)C1       2.24475    1.620970    1.130650   4.0728   71.12 -0.2644  0.0077  0.2722  1113.4402  0.161122 -460.192911 -460.184782 -460.183838 -460.225878  30.895 -1829.698272 -1841.483519 -1852.152427 -1700.618416
47922    gdb_47923                 C1CC(=O)CCCOC1       1.98830    1.775960    1.207140   3.7454   78.92 -0.2303  0.0002  0.2304  1122.5247  0.184055 -424.252561 -424.244129 -424.243185 -424.285430  32.829 -2003.462417 -2016.835261 -2028.690161 -1861.206127
47923    gdb_47924                 C1CC(=O)NCCOC1       2.16414    1.671850    1.159630   4.1558   75.98 -0.2341  0.0322  0.2663  1119.3650  0.173830 -440.318757 -440.310594 -440.309650 -440.351407  31.858 -1896.396831 -1909.049295 -1920.311199 -1760.380491
47924    gdb_47925                 C1CC(=O)OCCOC1       2.18191    1.720150    1.188130   4.8378   72.15 -0.2577  0.0165  0.2742  1087.5107  0.161035 -460.190267 -460.182271 -460.181326 -460.222879  30.786 -1828.039139 -1839.907844 -1850.576124 -1698.736516
47925    gdb_47926                 C1CC(=O)COCOC1       2.03776    1.828490    1.221720   4.4080   71.89 -0.2332 -0.0161  0.2170  1074.5114  0.160239 -460.167773 -460.159582 -460.158637 -460.200584  31.195 -1813.923951 -1825.670292 -1836.338573 -1684.746203
47926    gdb_47927                 C1CNC(=O)CCOC1       2.22167    1.604880    1.128130   2.8595   75.74 -0.2372  0.0272  0.2644  1133.0745  0.173889 -440.319418 -440.311194 -440.310250 -440.352220  31.976 -1896.811615 -1909.425801 -1920.687705 -1760.890655
47927    gdb_47928                 C1COCCC(=O)OC1       2.24072    1.647350    1.153110   3.1520   71.90 -0.2573  0.0097  0.2670  1101.8681  0.161076 -460.191091 -460.183023 -460.182079 -460.223869  30.886 -1828.556206 -1840.379731 -1851.048639 -1699.357750
47928    gdb_47929                   C1COCCNCC1=O       2.05875    1.684210    1.168640   1.7147   74.99 -0.2152 -0.0213  0.1939  1116.9934  0.172731 -440.279699 -440.271253 -440.270309 -440.312753  32.447 -1871.887585 -1884.362464 -1895.624368 -1736.124758
47929    gdb_47930                   C1COCCOCC1=O       2.09878    1.688880    1.154170   2.7418   71.61 -0.2351 -0.0299  0.2052  1104.0430  0.159767 -460.153608 -460.145267 -460.144323 -460.186760  31.525 -1805.035286 -1816.687501 -1827.356409 -1676.071519
47930    gdb_47931                   C1COCOCCC1=O       2.14476    1.696350    1.189600   1.7249   71.51 -0.2458 -0.0229  0.2229  1085.2352  0.160373 -460.172195 -460.164013 -460.163069 -460.204999  31.204 -1816.698796 -1828.450784 -1839.119692 -1687.516656
47931    gdb_47932                 C1CCOC(=O)CNC1       2.16250    1.626900    1.122870   3.9082   75.09 -0.2219  0.0106  0.2325  1139.9473  0.173618 -440.306307 -440.297944 -440.296999 -440.339472  32.093 -1888.584344 -1901.111307 -1912.372583 -1752.891171
47932    gdb_47933                 C1CNCC(=O)COC1       2.08901    1.676540    1.142470   3.9663   75.36 -0.2174 -0.0229  0.1944  1130.6733  0.172610 -440.280149 -440.271648 -440.270704 -440.313600  32.369 -1872.169964 -1884.610330 -1895.872234 -1736.656258
47933    gdb_47934                 C1COCOC(=O)CN1       2.32565    1.621030    1.125450   3.3434   68.14 -0.2295  0.0015  0.2311  1091.7699  0.149824 -476.227347 -476.219290 -476.218346 -476.260252  30.433 -1702.703001 -1713.644248 -1723.720160 -1579.961613
47934    gdb_47935                 C1CCOCC(=O)NC1       2.21938    1.575580    1.086160   4.5987   75.80 -0.2304  0.0200  0.2504  1158.4149  0.173491 -440.309772 -440.301369 -440.300425 -440.342974  32.274 -1890.758663 -1903.260525 -1914.522429 -1755.088707
47935    gdb_47936                 C1CCOC(=O)COC1       2.27593    1.598030    1.099390   4.7899   72.02 -0.2476  0.0019  0.2494  1131.4848  0.160816 -460.180992 -460.172772 -460.171828 -460.214146  31.095 -1822.218993 -1833.947136 -1844.616044 -1693.256480
47936    gdb_47937                 C1COCC(=O)COC1       2.56130    1.466890    1.040250   3.4608   72.39 -0.2291 -0.0239  0.2052  1158.4057  0.159525 -460.159782 -460.151292 -460.150348 -460.193522  31.685 -1808.909527 -1820.468242 -1831.137150 -1680.314735
47937    gdb_47938                 C1COCOC(=O)CO1       2.43970    1.605660    1.109350   4.0574   65.01 -0.2559 -0.0073  0.2486  1079.2371  0.136892 -496.102055 -496.094100 -496.093155 -496.135051  29.470 -1636.352082 -1646.468782 -1655.951070 -1520.405361
47938    gdb_47939                 C1COCOCC(=O)N1       2.25651    1.697120    1.161850   4.9835   69.10 -0.2389  0.0149  0.2538  1076.4206  0.149879 -476.235001 -476.227019 -476.226075 -476.267739  30.343 -1707.505955 -1718.494265 -1728.570177 -1584.659773
47939    gdb_47940                 C1COC(=O)COCO1       2.27949    1.740850    1.185350   5.1566   65.29 -0.2582 -0.0026  0.2556  1046.8565  0.137119 -496.105439 -496.097612 -496.096668 -496.138238  29.211 -1638.475572 -1648.672593 -1658.155509 -1522.405232
47940    gdb_47941                 C1CCNC(=O)NCC1       2.42706    1.471130    1.034250   3.1641   79.12 -0.2288  0.0412  0.2701  1200.8265  0.186974 -420.451020 -420.442510 -420.441566 -420.484340  32.761 -1967.122116 -1980.445387 -1992.300287 -1824.788642
47941    gdb_47942                 C1CCNC(=O)OCC1       2.19139    1.743840    1.157020   3.5910   74.72 -0.2497  0.0429  0.2926  1110.6059  0.173940 -440.335718 -440.327458 -440.326514 -440.368553  31.965 -1907.040012 -1919.631607 -1930.893511 -1771.139760
47942    gdb_47943                 C1CNC(=O)OCOC1       2.34177    1.767440    1.182300   4.0568   68.30 -0.2537  0.0387  0.2924  1056.1688  0.150223 -476.261370 -476.253466 -476.252521 -476.293853  30.225 -1724.052740 -1735.089995 -1745.165280 -1601.046543
47943    gdb_47944                 C1COCCNC(=O)N1       2.67224    1.402370    1.024730   2.6345   72.42 -0.2320  0.0574  0.2894  1165.7676  0.162347 -456.369514 -456.361014 -456.360070 -456.403013  31.955 -1779.643134 -1791.194948 -1801.863856 -1650.536923
47944    gdb_47945                 C1COCCOC(=O)N1       2.35842    1.740130    1.189780   2.9882   68.39 -0.2482  0.0352  0.2833  1051.6049  0.149829 -476.250485 -476.242522 -476.241578 -476.283073  30.367 -1717.222304 -1728.222537 -1738.298449 -1594.281996
47945    gdb_47946                 C1CCOC(=O)OCC1       2.12869    1.826370    1.235980   4.2892   70.98 -0.2731  0.0284  0.3016  1064.7032  0.161499 -460.206251 -460.198304 -460.197359 -460.238780  30.572 -1838.069242 -1849.968696 -1860.636976 -1708.714537
47946    gdb_47947                 C1COCOC(=O)OC1       2.29758    1.808500    1.251360   3.4499   64.28 -0.2777  0.0185  0.2962  1014.4144  0.137677 -496.130063 -496.122420 -496.121476 -496.162471  28.859 -1653.927354 -1664.239837 -1673.722753 -1537.611658
47947    gdb_47948                 C1COC(=O)OCCO1       2.25538    1.907330    1.300920   4.7065   64.90 -0.2668  0.0283  0.2951   995.0529  0.137375 -496.123244 -496.115641 -496.114697 -496.155411  28.936 -1649.648370 -1659.985953 -1669.468869 -1533.181445
47948    gdb_47949                 C1CC1C#CC#CC=O      11.80426    0.438970    0.437780   5.4997  106.30 -0.2480 -0.0771  0.1709  2392.6981  0.110916 -383.437004 -383.427821 -383.426877 -383.472799  31.218 -1629.396772 -1636.967668 -1645.264592 -1529.345482
47949    gdb_47950                 O=CC#CC#CC1CN1      12.38203    0.438850    0.436980   3.9019  102.76 -0.2515 -0.0862  0.1654  2356.0963  0.099655 -399.473753 -399.464702 -399.463758 -399.509463  30.273 -1503.852929 -1510.617476 -1518.321404 -1410.125675
47950    gdb_47951                 O=CC#CC#CC1CO1      13.11432    0.434330    0.432380   3.4006   95.96 -0.2655 -0.0905  0.1750  2350.4377  0.086693 -419.350592 -419.341623 -419.340679 -419.386339  29.537 -1438.839231 -1444.766681 -1451.877613 -1351.872759
47951    gdb_47952                  C#CCC#CC#CC=O       9.60997    0.436740    0.418830   3.9986   97.21 -0.2647 -0.0852  0.1795  2396.9183  0.085557 -382.206832 -382.197195 -382.196251 -382.243754  31.918 -1485.304390 -1490.813292 -1497.924224 -1399.331265
47952    gdb_47953                C(C#CC#CC=O)C#N      10.09901    0.433340    0.416570   2.0738   91.21 -0.2797 -0.0970  0.1827  2368.3994  0.075225 -398.311086 -398.301821 -398.300877 -398.347657  29.900 -1402.120542 -1406.973697 -1413.491633 -1322.304535
47953    gdb_47954               C1CC1C(=O)C#CC=O       4.98403    0.641070    0.607240   3.4556   81.65 -0.2758 -0.0802  0.1956  1780.9496  0.110133 -420.602458 -420.593257 -420.592313 -420.638402  30.935 -1596.544793 -1604.103767 -1612.400691 -1496.330979
47954    gdb_47955               O=CC#CC(=O)C1CN1       4.99017    0.650410    0.611670   1.4450   78.24 -0.2728 -0.0874  0.1853  1736.7334  0.099074 -436.640806 -436.631824 -436.630879 -436.676426  29.826 -1472.004337 -1478.811555 -1486.514855 -1377.964583
47955    gdb_47956               O=CC#CC(=O)C1CO1       2.97440    0.858970    0.713900   3.9250   71.62 -0.2820 -0.0867  0.1953  1496.2859  0.085890 -456.515184 -456.506225 -456.505281 -456.550870  29.312 -1405.446340 -1411.379438 -1418.490370 -1318.185566
47956    gdb_47957               C1CN1C(=O)C#CC=O       3.83786    0.761150    0.662420   3.1779   77.27 -0.2730 -0.0799  0.1931  1606.7204  0.098721 -436.647262 -436.638219 -436.637275 -436.682948  29.876 -1476.055535 -1482.824475 -1490.528403 -1382.057197
47957    gdb_47958                C#CCC(=O)C#CC=O       6.63772    0.577650    0.544100   2.6611   78.80 -0.2772 -0.0892  0.1881  1883.7964  0.084339 -419.372376 -419.362667 -419.361723 -419.408964  31.871 -1452.508887 -1457.971981 -1465.082913 -1366.070150
47958    gdb_47959              C(C#N)C(=O)C#CC=O       6.61170    0.577680    0.543890   4.1355   73.05 -0.3001 -0.1042  0.1958  1850.2766  0.074054 -435.476754 -435.467418 -435.466474 -435.513192  29.816 -1369.402851 -1374.210825 -1380.728760 -1289.247361
47959    gdb_47960                C#CC(C#C)C#CC=O       2.64863    0.821720    0.648000   3.1177   80.66 -0.2731 -0.0701  0.2030  1617.1813  0.084332 -382.176724 -382.166970 -382.166026 -382.213586  32.912 -1466.411349 -1471.846832 -1478.957764 -1380.400573
47960    gdb_47961                O=CC#CC(C=O)C#C       2.49991    0.812960    0.656580   2.6263   77.71 -0.2706 -0.0796  0.1910  1610.9166  0.084305 -419.361627 -419.351847 -419.350903 -419.398871  31.877 -1445.763793 -1451.182333 -1458.293265 -1359.736702
47961    gdb_47962                O=CC#CC(C=O)C#N       2.51270    0.817020    0.653430   2.0605   71.87 -0.2912 -0.0927  0.1985  1587.4892  0.073775 -435.463272 -435.453798 -435.452854 -435.500907  29.961 -1360.942774 -1365.664152 -1372.182088 -1281.538413
47962    gdb_47963               C#CC1(CC1)C#CC=O       3.03914    0.836030    0.690960   4.4646   87.22 -0.2541 -0.0599  0.1942  1570.7974  0.109326 -383.416706 -383.407420 -383.406476 -383.451755  32.745 -1616.659594 -1624.165857 -1632.462781 -1516.140183
47963    gdb_47964               C1CC1(C#CC=O)C#N       3.11560    0.830400    0.690920   5.9878   81.21 -0.2760 -0.0740  0.2021  1547.8870  0.099085 -399.521280 -399.512362 -399.511417 -399.556167  30.611 -1533.676549 -1540.524555 -1548.227855 -1439.432855
47964    gdb_47965               O=CC#CC1(CN1)C#C       3.04638    0.844690    0.694070   3.2447   83.97 -0.2599 -0.0707  0.1893  1542.2392  0.097919 -399.452265 -399.443120 -399.442175 -399.487325  31.789 -1490.369016 -1497.074577 -1504.777877 -1396.233880
47965    gdb_47966               O=CC#CC1(CN1)C#N       3.38126    0.815800    0.689490   2.5190   77.78 -0.2849 -0.0857  0.1991  1525.3147  0.087657 -415.556393 -415.547620 -415.546675 -415.591179  29.705 -1407.106101 -1413.155916 -1420.266220 -1319.176403
47966    gdb_47967               O=CC#CC1(CO1)C#C       3.11295    0.838580    0.693860   2.7751   78.56 -0.2753 -0.0754  0.2000  1528.9018  0.084980 -419.330274 -419.321203 -419.320259 -419.365493  31.042 -1426.089504 -1431.952948 -1439.063880 -1338.791707
47967    gdb_47968               O=CC#CC1(CO1)C#N       3.43539    0.812060    0.687190   2.4465   72.97 -0.2891 -0.0925  0.1966  1515.5863  0.074605 -435.431467 -435.422749 -435.421805 -435.466421  29.031 -1340.984850 -1346.180625 -1352.698561 -1259.898137
47968    gdb_47969               C1CC1(C=O)C#CC=O       2.89876    0.866380    0.703320   4.2732   80.97 -0.2661 -0.0633  0.2028  1536.4917  0.109664 -420.600484 -420.591326 -420.590382 -420.635740  31.331 -1595.306091 -1602.892047 -1611.188971 -1494.660550
47969    gdb_47970               O=CC#CC1(CN1)C=O       2.93944    0.868730    0.704390   2.9343   77.44 -0.2682 -0.0736  0.1946  1512.6754  0.098237 -436.636843 -436.627786 -436.626842 -436.672086  30.503 -1469.517519 -1476.277673 -1483.981601 -1375.241194
47970    gdb_47971               O=CC#CC1(CO1)C=O       2.99186    0.862740    0.701890   3.4784   72.80 -0.2776 -0.0801  0.1974  1502.8467  0.085185 -456.512327 -456.503339 -456.502395 -456.547719  29.813 -1403.653547 -1409.568447 -1416.679379 -1316.208285
47971    gdb_47972              O=CC#CC12CC(C1)C2       5.55641    0.698790    0.689610   3.9535   88.62 -0.2637 -0.0620  0.2017  1636.1246  0.135847 -384.619672 -384.611426 -384.610482 -384.654898  29.775 -1743.679966 -1753.615944 -1763.098860 -1629.900662
47972    gdb_47973              O=CC#CC12CC(C1)O2       5.77267    0.707790    0.700500   3.0202   80.93 -0.2543 -0.0720  0.1823  1581.0736  0.110925 -420.527455 -420.519374 -420.518430 -420.561422  28.924 -1549.479736 -1557.741519 -1566.038443 -1448.025336
47973    gdb_47974              O=CC#CC12CN(C1)C2       5.85834    0.688720    0.679590   2.2501   83.67 -0.2545 -0.0705  0.1840  1629.2840  0.124275 -400.640924 -400.632795 -400.631850 -400.675979  28.919 -1608.411616 -1617.531832 -1626.421124 -1500.902382
47974    gdb_47975                O=CC#CC12CC1CC2       5.05855    0.717310    0.672910   4.6166   91.50 -0.2485 -0.0547  0.1938  1649.2815  0.135162 -384.644572 -384.635987 -384.635042 -384.678878  30.933 -1759.304940 -1769.028192 -1778.510481 -1644.948328
47975    gdb_47976                O=CC#CC12CC1CO2       5.25170    0.733610    0.687040   5.1759   84.28 -0.2479 -0.0647  0.1832  1585.2953  0.110855 -420.554376 -420.546097 -420.545153 -420.588337  29.398 -1566.372906 -1574.510442 -1582.807366 -1464.914740
47976    gdb_47977                O=CC#CC12CC1OC2       5.39022    0.710590    0.665390   3.4347   83.47 -0.2517 -0.0624  0.1893  1610.9211  0.110963 -420.556004 -420.547690 -420.546746 -420.590074  29.408 -1567.394490 -1575.510064 -1583.806988 -1466.004724
47977    gdb_47978                O=CC#CC12CCC1N2       5.25211    0.716610    0.672140   4.3757   86.54 -0.2607 -0.0622  0.1985  1630.9996  0.123676 -400.683139 -400.674704 -400.673759 -400.717422  30.040 -1634.901908 -1643.830107 -1652.719399 -1526.908237
47978    gdb_47979                O=CC#CC12CCC1O2       5.49404    0.713610    0.670520   3.3881   83.11 -0.2614 -0.0711  0.1903  1616.5640  0.110672 -420.562236 -420.553878 -420.552933 -420.596418  29.508 -1571.305126 -1579.393090 -1587.689386 -1469.985641
47979    gdb_47980                O=CC#CC12CN1CC2       5.35087    0.720390    0.678680   3.8421   86.72 -0.2504 -0.0648  0.1856  1618.9931  0.123467 -400.677866 -400.669433 -400.668489 -400.712071  30.015 -1631.593053 -1640.522507 -1649.412427 -1523.550436
47980    gdb_47981               C1CC=C(C1)C#CC=O       6.37284    0.632290    0.582900   4.5443   96.55 -0.2430 -0.0736  0.1694  1839.4222  0.135789 -384.692564 -384.683748 -384.682804 -384.727510  30.788 -1789.420352 -1798.998650 -1808.481566 -1675.465345
47981    gdb_47982               C1C=C(CO1)C#CC=O       6.99241    0.629140    0.581410   2.5198   88.67 -0.2477 -0.0839  0.1638  1787.4136  0.111408 -420.606630 -420.597899 -420.596955 -420.641908  29.253 -1599.162761 -1607.016664 -1615.313588 -1498.531025
47982    gdb_47983                 O=CC#CC1=NCCN1       6.72868    0.661480    0.608280   3.2200   84.97 -0.2359 -0.0875  0.1484  1736.3666  0.113063 -416.791794 -416.783238 -416.782293 -416.826628  29.273 -1554.479728 -1562.442817 -1570.739113 -1453.209188
47983    gdb_47984               C1COC(=N1)C#CC=O       7.10950    0.660160    0.608670   4.5033   80.81 -0.2615 -0.0924  0.1691  1720.7015  0.100359 -436.669148 -436.660571 -436.659627 -436.705038  28.159 -1489.789197 -1496.850556 -1504.554484 -1395.918871
47984    gdb_47985                O=CC#CC1C2CC1C2       5.63524    0.734740    0.703400   3.8198   87.18 -0.2624 -0.0602  0.2022  1588.8649  0.135966 -384.615527 -384.607391 -384.606447 -384.649795  29.445 -1741.078941 -1751.083945 -1760.566861 -1626.698483
47985    gdb_47986                O=CC#CC1C2CC1O2       5.80916    0.727350    0.694260   1.7217   78.62 -0.2565 -0.0700  0.1866  1554.7626  0.111089 -420.524894 -420.516823 -420.515879 -420.559422  28.515 -1547.872685 -1556.140744 -1564.437668 -1446.770318
47986    gdb_47987                O=CC#CC1C2CN1C2       6.58538    0.697730    0.688140   3.4511   83.64 -0.2465 -0.0670  0.1795  1607.8294  0.124128 -400.636272 -400.628235 -400.627291 -400.670445  28.719 -1605.492444 -1614.670391 -1623.560311 -1497.429747
47987    gdb_47988                O=CC#CC1C2CCC12       4.55637    0.773440    0.736210   4.6455   86.78 -0.2592 -0.0557  0.2036  1539.9033  0.135445 -384.638848 -384.630388 -384.629444 -384.673164  30.400 -1755.713079 -1765.514769 -1774.997685 -1641.362741
47988    gdb_47989                O=CC#CC1C2CCN12       3.99190    0.870040    0.798850   2.8705   83.11 -0.2465 -0.0665  0.1800  1419.5193  0.123684 -400.673890 -400.665566 -400.664622 -400.708106  29.584 -1629.098078 -1638.095929 -1646.985849 -1521.062363
47989    gdb_47990                O=CC#CC1C2COC12       4.87120    0.769300    0.732290   4.7430   79.98 -0.2511 -0.0581  0.1930  1506.4686  0.111214 -420.550609 -420.542390 -420.541446 -420.584806  28.847 -1564.009079 -1572.184266 -1580.481190 -1462.699006
47990    gdb_47991               N=C1CC(O1)C#CC=O       6.34917    0.621810    0.612810   1.4032   77.07 -0.2796 -0.0768  0.2028  1738.6600  0.099266 -436.653576 -436.644988 -436.644044 -436.688596  29.294 -1480.017627 -1487.072083 -1494.776011 -1385.601368
47991    gdb_47992               C1C(CC1=O)C#CC=O       7.41439    0.577280    0.567190   1.3056   80.41 -0.2610 -0.0681  0.1929  1842.1010  0.109791 -420.609546 -420.600553 -420.599609 -420.645693  30.654 -1600.992577 -1608.682072 -1616.978996 -1500.906147
47992    gdb_47993               O=CC#CC1CC(=O)N1       6.39518    0.606480    0.599890   1.9823   76.27 -0.2665 -0.0746  0.1919  1758.8341  0.099235 -436.677644 -436.668793 -436.667849 -436.713325  29.870 -1495.120514 -1502.009935 -1509.713863 -1401.119038
47993    gdb_47994               O=CC#CC1CC(=O)O1       6.44141    0.620490    0.611720   1.6287   71.62 -0.2837 -0.0811  0.2026  1713.0599  0.087272 -456.557551 -456.549142 -456.548198 -456.592439  28.266 -1432.032014 -1438.310241 -1445.421173 -1344.270488
47994    gdb_47995                 O=CC#CC1CC1C#C       3.06863    0.826920    0.685050   4.1462   85.91 -0.2583 -0.0595  0.1987  1571.8555  0.109747 -383.419447 -383.410231 -383.409286 -383.454750  32.194 -1618.379596 -1625.929785 -1634.226081 -1518.019572
47995    gdb_47996                 O=CC#CC1CC1C#N       3.15006    0.828360    0.689160   5.1077   80.01 -0.2711 -0.0705  0.2006  1541.2672  0.099486 -399.524588 -399.515735 -399.514791 -399.559740  30.092 -1535.752349 -1542.641143 -1550.345071 -1441.674945
47996    gdb_47997                 O=CC#CC1NC1C#C       3.09459    0.819320    0.680770   3.9478   81.98 -0.2636 -0.0661  0.1975  1563.8219  0.098205 -399.453142 -399.444054 -399.443110 -399.488542  31.304 -1490.919341 -1497.660670 -1505.364598 -1396.997559
47997    gdb_47998                 O=CC#CC1NC1C#N       3.18840    0.818110    0.682960   5.2689   76.23 -0.2760 -0.0779  0.1980  1536.2250  0.087848 -415.556589 -415.547849 -415.546905 -415.591837  29.286 -1407.229093 -1413.299615 -1420.410547 -1319.589304
47998    gdb_47999                 O=CC#CC1OC1C#C       3.12629    0.822880    0.685970   2.6209   77.59 -0.2740 -0.0754  0.1986  1537.7847  0.085322 -419.333112 -419.324109 -419.323164 -419.368471  30.554 -1427.870374 -1433.776489 -1440.886793 -1340.660428
47999    gdb_48000                 O=CC#CC1OC1C#N       3.21848    0.823630    0.689630   3.3849   72.08 -0.2846 -0.0885  0.1961  1508.0302  0.074927 -435.434407 -435.425741 -435.424796 -435.469669  28.570 -1342.829727 -1348.058132 -1354.575440 -1261.936287
48000    gdb_48001                 O=CC#CC1CC1C=O       3.24945    0.728570    0.625540   3.7889   81.59 -0.2624 -0.0694  0.1930  1688.1381  0.109858 -420.598992 -420.589836 -420.588892 -420.634608  31.037 -1594.369847 -1601.957058 -1610.253982 -1493.950209
48001    gdb_48002                 O=CC#CC1CN1C=O       3.69237    0.745810    0.657880   2.1681   77.77 -0.2732 -0.0790  0.1942  1605.0210  0.098521 -436.645940 -436.636964 -436.636020 -436.681447  29.837 -1475.225968 -1482.036951 -1489.740879 -1381.115306
48002    gdb_48003                 O=CC#CC1NC1C=O       3.20921    0.736960    0.631060   3.8260   77.27 -0.2652 -0.0757  0.1895  1661.1285  0.098286 -436.633723 -436.624674 -436.623730 -436.669440  30.242 -1467.559691 -1474.324865 -1482.028793 -1373.580805
48003    gdb_48004                 O=CC#CC1OC1C=O       3.24188    0.741580    0.636090   1.9929   73.10 -0.2767 -0.0857  0.1910  1633.8599  0.085336 -456.512051 -456.503089 -456.502145 -456.547708  29.534 -1403.480354 -1409.411569 -1416.522501 -1316.201383
48004    gdb_48005                O=CC#CC1CC2CC12       4.28891    0.774030    0.726310   4.0001   84.84 -0.2611 -0.0586  0.2025  1556.5562  0.135242 -384.636303 -384.627702 -384.626758 -384.671975  30.507 -1754.116068 -1763.829280 -1773.312196 -1640.616633
48005    gdb_48006                O=CC#CC1CC2CN12       5.13053    0.741320    0.705620   3.2937   81.58 -0.2496 -0.0653  0.1844  1564.8965  0.123577 -400.671952 -400.663564 -400.662620 -400.706461  29.638 -1627.881965 -1636.839656 -1645.729576 -1520.030111
48006    gdb_48007                O=CC#CC1CC2NC12       5.22750    0.715980    0.684670   5.4519   82.11 -0.2453 -0.0546  0.1907  1608.1709  0.123691 -400.673325 -400.664859 -400.663914 -400.708513  29.792 -1628.743535 -1637.652280 -1646.541573 -1521.317759
48007    gdb_48008                O=CC#CC1CC2OC12       5.37768    0.717680    0.686550   4.4356   78.25 -0.2635 -0.0607  0.2028  1583.5598  0.110865 -420.556534 -420.548155 -420.547211 -420.591818  29.039 -1567.727070 -1575.801856 -1584.098780 -1467.099099
48008    gdb_48009                O=CC#CC1CN2CC12       5.10051    0.714130    0.693190   2.7060   81.50 -0.2525 -0.0639  0.1886  1597.2596  0.123674 -400.671903 -400.663482 -400.662538 -400.706893  29.556 -1627.851217 -1636.788201 -1645.678121 -1520.301195
48009    gdb_48010                O=CC#CC1OC2CC12       4.79458    0.746100    0.729620   4.5411   77.59 -0.2535 -0.0669  0.1866  1534.7739  0.110787 -420.547296 -420.539014 -420.538070 -420.581779  29.111 -1561.930142 -1570.065796 -1578.362720 -1460.799536
48010    gdb_48011                 O=CC#CC1CC=CC1       5.81591    0.660680    0.614190   3.9990   86.46 -0.2544 -0.0574  0.1971  1748.5130  0.135465 -384.680870 -384.672016 -384.671072 -384.719013  30.753 -1782.082262 -1791.636714 -1801.119630 -1670.133401
48011    gdb_48012                 O=CC#CC1CN=CO1       5.62030    0.698500    0.663450   2.2226   74.87 -0.2702 -0.0721  0.1981  1603.0161  0.100496 -436.666423 -436.658074 -436.657130 -436.701423  27.950 -1488.079235 -1495.283666 -1502.987594 -1393.650426
48012    gdb_48013                 N=C1OCC1C#CC=O       4.13139    0.731410    0.659110   2.8122   75.63 -0.2733 -0.0702  0.2031  1609.6813  0.099534 -436.651273 -436.642620 -436.641675 -436.686708  29.173 -1478.572474 -1485.586142 -1493.289442 -1384.416631
48013    gdb_48014                 O=CC#CC1CCC1=O       3.88757    0.733580    0.658010   4.1160   81.04 -0.2573 -0.0647  0.1926  1639.6155  0.110037 -420.609255 -420.600275 -420.599330 -420.644999  30.539 -1600.809972 -1608.507625 -1616.803921 -1500.470655
48014    gdb_48015                 O=CC#CC1CNC1=O       3.86871    0.745020    0.674700   4.2442   77.04 -0.2629 -0.0661  0.1968  1588.3546  0.099655 -436.678138 -436.669311 -436.668367 -436.713535  29.667 -1495.430503 -1502.334985 -1510.038913 -1401.250815
48015    gdb_48016                 O=CC#CC1COC1=O       4.14582    0.730390    0.661580   3.0535   71.27 -0.2784 -0.0764  0.2020  1587.2701  0.087621 -456.555497 -456.547036 -456.546092 -456.590705  28.112 -1430.743110 -1436.988707 -1444.099639 -1343.182387
48016    gdb_48017                 O=CC#CC1NCC1=O       4.00448    0.731830    0.654680   4.4635   77.38 -0.2623 -0.0666  0.1957  1624.7664  0.098613 -436.642330 -436.633534 -436.632590 -436.677653  29.772 -1472.960661 -1479.884595 -1487.588523 -1378.734537
48017    gdb_48018                 O=CC#CC1OCC1=O       3.85162    0.751910    0.679200   2.9566   73.54 -0.2734 -0.0768  0.1966  1568.7747  0.085947 -456.520230 -456.511566 -456.510622 -456.555457  28.815 -1408.612750 -1414.730963 -1421.841895 -1321.063950
48018    gdb_48019                 O=CC#CC1CCC=C1       5.46230    0.667880    0.622340   4.0674   86.90 -0.2571 -0.0567  0.2004  1744.5439  0.135507 -384.679983 -384.671140 -384.670196 -384.715884  30.782 -1781.525661 -1791.087016 -1800.569932 -1668.169926
48019    gdb_48020                 O=CC#CC1COC=N1       5.43954    0.698950    0.659690   2.8780   73.92 -0.2702 -0.0666  0.2036  1607.3094  0.100638 -436.665453 -436.657048 -436.656103 -436.700815  27.910 -1487.470551 -1494.639842 -1502.343142 -1393.268900
48020    gdb_48021                 O=CC#CC1OCC=C1       4.58989    0.729550    0.700440   4.4187   79.30 -0.2587 -0.0627  0.1961  1585.7118  0.111218 -420.594294 -420.585725 -420.584781 -420.629459  29.234 -1591.421810 -1599.377369 -1607.674293 -1490.719166
48021    gdb_48022                C1CCC(C1)C#CC=O       5.12279    0.637720    0.609170   4.0798   88.98 -0.2605 -0.0561  0.2044  1832.0672  0.159435 -385.888762 -385.879293 -385.878349 -385.926682  32.363 -1912.193743 -1923.139382 -1933.808290 -1786.733986
48022    gdb_48023                  O=CC#CC1CCCO1       5.06852    0.676550    0.641250   3.9755   81.17 -0.2646 -0.0605  0.2041  1716.4940  0.135522 -421.805923 -421.796976 -421.796032 -421.841868  30.651 -1723.878292 -1733.373758 -1742.856674 -1610.294143
48023    gdb_48024                  O=CC#CC1CCOC1       5.03098    0.650110    0.628980   2.9816   81.47 -0.2655 -0.0626  0.2029  1744.5973  0.135821 -421.805967 -421.796912 -421.795968 -421.842789  30.565 -1723.905902 -1733.333598 -1742.816514 -1610.872079
48024    gdb_48025                  O=CC#CC1COCO1       5.49289    0.672810    0.638310   2.2809   73.42 -0.2731 -0.0688  0.2043  1669.1047  0.111746 -457.726255 -457.717604 -457.716660 -457.761698  28.910 -1537.552672 -1545.456148 -1553.753072 -1436.768452
48025    gdb_48026                C1COC(O1)C#CC=O       3.74718    0.806550    0.789840   2.0944   71.91 -0.2732 -0.0717  0.2016  1461.1634  0.111592 -457.725215 -457.716367 -457.715423 -457.762504  28.942 -1536.900063 -1544.679919 -1552.976843 -1437.274224
48026    gdb_48027                  C#CC#CCC#CC=O       5.69668    0.483660    0.447030   3.0384   91.20 -0.2587 -0.0678  0.1909  2236.1246  0.085412 -382.206101 -382.196485 -382.195540 -382.242565  32.146 -1484.845681 -1490.367760 -1497.478065 -1398.585157
48027    gdb_48028                C(C#CC=O)C#CC#N       5.74331    0.481480    0.445450   2.4636   83.54 -0.2831 -0.0795  0.2035  2202.2805  0.075200 -398.304445 -398.295212 -398.294268 -398.340758  29.917 -1397.953255 -1402.826490 -1409.344426 -1317.975350
48028    gdb_48029                C(C#CC=O)C#CC=O       7.28089    0.443080    0.418730   0.0308   81.02 -0.2785 -0.0750  0.2035  2356.2522  0.085160 -419.371396 -419.361479 -419.360535 -419.409878  31.006 -1451.893929 -1457.226500 -1464.337432 -1366.643693
48029    gdb_48030                C#CC(=O)CC#CC=O       8.07535    0.565590    0.530270   4.7258   78.35 -0.2691 -0.0777  0.1914  1902.2632  0.084507 -419.374754 -419.365061 -419.364117 -419.411658  31.683 -1454.001104 -1459.474237 -1466.585169 -1367.760660
48030    gdb_48031              C(C#CC=O)C(=O)C#N       8.08516    0.562360    0.527470   0.6514   72.42 -0.2816 -0.1068  0.1748  1878.4009  0.073824 -435.472064 -435.462668 -435.461723 -435.508728  29.941 -1366.459833 -1371.230157 -1377.747465 -1286.446161
48031    gdb_48032              C(C#CC=O)C(=O)C=O       6.14169    0.579070    0.530850   2.9172   71.47 -0.2698 -0.1154  0.1544  1887.4075  0.084439 -456.550438 -456.540780 -456.539836 -456.588049  30.714 -1427.568542 -1433.063011 -1440.173943 -1341.515723
48032    gdb_48033                C1CC(C1)CC#CC=O       5.90928    0.565870    0.532230   4.1175   88.09 -0.2622 -0.0570  0.2052  2024.6191  0.157923 -385.860841 -385.851231 -385.850287 -385.897944  33.214 -1894.673064 -1905.530225 -1916.199133 -1768.700632
48033    gdb_48034                  O=CC#CCC1CCO1       6.31662    0.582330    0.550050   5.0835   81.06 -0.2572 -0.0571  0.2001  1935.6274  0.134054 -421.782121 -421.772694 -421.771750 -421.819034  31.518 -1708.942323 -1718.136585 -1727.619501 -1595.965603
48034    gdb_48035                C1C(CO1)CC#CC=O       6.33160    0.568530    0.539210   2.7488   80.15 -0.2581 -0.0639  0.1942  1946.5085  0.134198 -421.777313 -421.767846 -421.766902 -421.814817  31.319 -1705.925260 -1715.094421 -1724.577337 -1593.319397
48035    gdb_48036                C1CN(C1)CC#CC=O       6.39505    0.582730    0.548060   4.1863   85.33 -0.2318 -0.0592  0.1726  1954.2337  0.146156 -401.893406 -401.883998 -401.883054 -401.929651  32.153 -1766.503723 -1776.598461 -1786.674373 -1646.370263
48036    gdb_48037                  C1CC1CCC#CC=O       8.34044    0.454820    0.447740   4.2055   88.90 -0.2620 -0.0567  0.2054  2376.1996  0.157241 -385.858446 -385.848436 -385.847491 -385.895976  34.257 -1893.170180 -1903.776337 -1914.444618 -1767.465695
48037    gdb_48038                  O=CC#CCCC1CO1       9.23483    0.457410    0.450890   4.3507   81.69 -0.2646 -0.0595  0.2051  2300.3340  0.133275 -421.780365 -421.770574 -421.769630 -421.818356  32.491 -1707.840417 -1716.806266 -1726.289182 -1595.540151
48038    gdb_48039                  C1CN1CCC#CC=O       8.69145    0.468490    0.460830   4.2361   85.91 -0.2484 -0.0585  0.1899  2287.9970  0.145536 -401.891905 -401.882115 -401.881171 -401.928984  33.158 -1765.561832 -1775.416861 -1785.492773 -1645.951714
48039    gdb_48040                  C1CC1OCC#CC=O       8.43670    0.489250    0.481620   3.8616   82.31 -0.2643 -0.0625  0.2018  2203.6048  0.132814 -421.768469 -421.758791 -421.757847 -421.805059  32.766 -1700.375570 -1709.412327 -1718.895243 -1587.196164
48040    gdb_48041                   C#CCCCC#CC=O       7.99592    0.429810    0.410970   3.4028   87.60 -0.2656 -0.0606  0.2050  2473.5462  0.132176 -384.637814 -384.627371 -384.626427 -384.675910  34.925 -1755.064234 -1763.621575 -1773.104491 -1643.085881
48041    gdb_48042                 C(CC#CC=O)CC#N       8.23728    0.427150    0.409160   2.0438   82.17 -0.2729 -0.0685  0.2044  2440.3031  0.122001 -400.744969 -400.734911 -400.733967 -400.782696  32.810 -1673.700790 -1681.610541 -1690.500461 -1567.868260
48042    gdb_48043                   C#CCNCC#CC=O       5.87061    0.501970    0.478430   3.7675   83.78 -0.2522 -0.0612  0.1911  2167.1369  0.121226 -400.670450 -400.660333 -400.659389 -400.707507  33.982 -1626.939447 -1634.812175 -1643.702095 -1520.686485
48043    gdb_48044                 C(C#CC=O)NCC#N       7.97390    0.447270    0.426130   2.4591   79.26 -0.2701 -0.0718  0.1983  2339.1671  0.110544 -416.773783 -416.763908 -416.762963 -416.810782  32.039 -1543.177663 -1550.313068 -1558.609364 -1443.265680
48044    gdb_48045                   C#CCOCC#CC=O       7.68602    0.464210    0.440180   3.5625   81.44 -0.2707 -0.0653  0.2053  2299.9492  0.107854 -420.542182 -420.532055 -420.531110 -420.579244  33.216 -1558.721061 -1565.698961 -1573.995257 -1459.208801
48045    gdb_48046                 C(C#CC=O)OCC#N       7.75186    0.463180    0.439470   3.1437   76.02 -0.2789 -0.0743  0.2046  2263.9829  0.097571 -436.646217 -436.636449 -436.635505 -436.683123  31.188 -1475.399788 -1481.713784 -1489.417712 -1382.167011
48046    gdb_48047               C1CC1C#CC(=O)C=O       3.78527    0.719620    0.634720   3.4835   83.04 -0.2534 -0.0980  0.1554  1709.9300  0.110167 -420.599902 -420.590791 -420.589847 -420.635723  30.998 -1594.940880 -1602.556330 -1610.853254 -1494.649882
48047    gdb_48048               O=CC(=O)C#CC1CN1       3.85002    0.721090    0.634720   1.9744   80.02 -0.2611 -0.1069  0.1542  1676.6262  0.098947 -436.636453 -436.627489 -436.626545 -436.672144  30.005 -1469.272790 -1476.091303 -1483.795231 -1375.277590
48048    gdb_48049               O=CC(=O)C#CC1CO1       3.88870    0.714350    0.628660   2.4573   74.01 -0.2653 -0.1117  0.1536  1667.3503  0.085923 -456.512578 -456.503684 -456.502740 -456.548404  29.307 -1403.811052 -1409.784937 -1416.895869 -1316.638129
48049    gdb_48050                C#CCC#CC(=O)C=O       3.94596    0.683460    0.584630   2.2193   76.23 -0.2626 -0.1078  0.1548  1755.8788  0.084725 -419.369137 -419.359570 -419.358625 -419.406362  31.710 -1450.476386 -1456.028585 -1463.138890 -1364.437372
48050    gdb_48051              C(C#CC(=O)C=O)C#N       3.21253    0.771470    0.624470   3.1419   70.51 -0.2728 -0.1193  0.1535  1622.2813  0.074395 -435.472751 -435.463549 -435.462605 -435.509670  29.697 -1366.890932 -1371.782992 -1378.300928 -1287.037274
48051    gdb_48052             N=C(N1CC1)C(=O)C=O       2.40020    1.571670    0.996040   1.3319   69.52 -0.2588 -0.1086  0.1502  1129.9165  0.110696 -453.921677 -453.912900 -453.911955 -453.956154  30.362 -1499.306626 -1507.130408 -1515.426705 -1397.556042
48052    gdb_48053             C1CC1C(=O)C(=O)C=O       3.24999    1.060860    0.906740   2.3899   68.47 -0.2448 -0.1119  0.1328  1278.2737  0.109414 -457.770783 -457.761681 -457.760737 -457.806364  30.864 -1565.494393 -1573.114862 -1581.411786 -1464.796769
48053    gdb_48054             O=CC(=O)C(=O)C1CN1       3.13484    1.087960    0.940350   1.2163   65.46 -0.2545 -0.1213  0.1332  1229.8123  0.098364 -473.808685 -473.799814 -473.798870 -473.843820  29.747 -1440.674068 -1447.550311 -1455.254239 -1346.073948
48054    gdb_48055             O=CC(=O)C(=O)C1CO1       3.25283    1.063570    0.915580   2.3255   60.75 -0.2537 -0.1244  0.1293  1232.1923  0.085105 -493.680757 -493.671854 -493.670910 -493.716256  29.237 -1372.669035 -1378.636645 -1385.747577 -1285.034893
48055    gdb_48056             C1CN1C(=O)C(=O)C=O       3.19384    1.171450    0.968840   3.3048   65.69 -0.2490 -0.1079  0.1411  1190.7954  0.098006 -473.816791 -473.807847 -473.806903 -473.851844  29.823 -1445.760656 -1452.591091 -1460.295019 -1351.109081
48056    gdb_48057              C#CCC(=O)C(=O)C=O       3.59129    0.934090    0.794040   1.8317   66.43 -0.2525 -0.1218  0.1307  1363.0546  0.083573 -456.540887 -456.531312 -456.530368 -456.576911  31.798 -1421.575204 -1427.121756 -1434.232688 -1334.526528
48057    gdb_48058              C#CC(C#C)C(=O)C=O       2.13849    1.370290    1.021470   0.5365   71.21 -0.2565 -0.1068  0.1497  1163.4197  0.083746 -419.357399 -419.347933 -419.346989 -419.392499  32.650 -1443.110685 -1448.726263 -1455.837195 -1355.738215
48058    gdb_48059              O=CC(=O)C(C#C)C#N       2.17813    1.390930    1.015480   3.1575   66.00 -0.2780 -0.1253  0.1527  1139.0752  0.073367 -435.460560 -435.451456 -435.450511 -435.495574  30.595 -1359.240970 -1364.194526 -1370.711834 -1278.191907
48059    gdb_48060             C#CC1(CC1)C(=O)C=O       2.02320    1.801520    1.049320   1.7189   73.80 -0.2450 -0.0939  0.1510  1107.0168  0.108819 -420.592931 -420.583883 -420.582939 -420.627934  32.288 -1590.566515 -1598.221497 -1606.518421 -1489.762214
48060    gdb_48061             C1CC1(C#N)C(=O)C=O       2.06127    1.829950    1.047500   3.8321   68.65 -0.2682 -0.1128  0.1554  1081.2351  0.098688 -436.698856 -436.690203 -436.689259 -436.734374  30.078 -1508.431235 -1515.444903 -1523.148831 -1414.327475
48061    gdb_48062             O=CC(=O)C1(CN1)C#C       1.99889    1.804030    1.097460   0.5863   70.12 -0.2587 -0.1044  0.1543  1073.3110  0.097680 -436.630300 -436.621463 -436.620519 -436.664483  31.224 -1465.411728 -1472.309934 -1480.013862 -1370.470243
48062    gdb_48063             O=CC(=O)C1(CN1)C#N       2.02947    1.832890    1.101010   4.1235   65.02 -0.2817 -0.1231  0.1586  1046.4377  0.087422 -452.734044 -452.725605 -452.724661 -452.767924  29.113 -1381.907850 -1388.166625 -1395.277557 -1293.153604
48063    gdb_48064             O=CC(=O)C1(CO1)C#C       1.97837    1.748650    1.183320   1.9783   65.97 -0.2565 -0.1094  0.1471  1043.0977  0.084471 -456.503027 -456.494115 -456.493171 -456.537696  30.734 -1397.817713 -1403.780304 -1410.891236 -1309.918762
48064    gdb_48065             O=CC(=O)C1(CO1)C#N       2.02528    1.825460    1.132860   3.3039   60.72 -0.2790 -0.1290  0.1500  1026.0587  0.074159 -472.604384 -472.595879 -472.594935 -472.639009  28.652 -1312.815971 -1318.144778 -1324.662714 -1231.266784
48065    gdb_48066             C1CC1(C=O)C(=O)C=O       2.07726    1.667110    1.231370   3.0864   67.59 -0.2537 -0.0903  0.1634  1048.5379  0.108982 -457.774119 -457.765112 -457.764167 -457.808623  31.049 -1567.587763 -1575.267846 -1583.564142 -1466.214312
48066    gdb_48067             O=CC(=O)C1(CN1)C=O       2.15453    1.709510    1.179560   2.5262   64.57 -0.2586 -0.0988  0.1598  1034.6737  0.097657 -473.809155 -473.800280 -473.799336 -473.843799  30.167 -1440.968997 -1447.842731 -1455.546659 -1346.060771
48067    gdb_48068             O=CC(=O)C1(CO1)C=O       2.01855    1.700160    1.298590   2.1174   60.16 -0.2618 -0.1130  0.1488  1003.0429  0.084643 -493.684924 -493.676107 -493.675163 -493.719371  29.564 -1375.283865 -1381.305441 -1388.416373 -1286.989584
48068    gdb_48069            O=CC(=O)C12CC(C1)C2       3.61194    1.120730    0.991830   4.3703   74.40 -0.2430 -0.0948  0.1482  1204.4525  0.134915 -421.783502 -421.775335 -421.774391 -421.817743  29.663 -1709.808913 -1719.793836 -1729.276752 -1595.155488
48069    gdb_48070            O=CC(=O)C12CC(C1)N2       2.80250    1.487240    1.146490   1.7535   70.39 -0.2488 -0.1035  0.1452  1062.7806  0.123710 -437.822536 -437.814613 -437.813669 -437.855813  28.933 -1585.698928 -1594.947783 -1603.837703 -1476.817959
48070    gdb_48071            O=CC(=O)C12CC(C1)O2       2.83970    1.493390    1.154120   1.9798   66.63 -0.2524 -0.1040  0.1484  1046.2426  0.110220 -457.696830 -457.688849 -457.687905 -457.730287  28.721 -1519.088220 -1527.412127 -1535.709051 -1417.057767
48071    gdb_48072            O=CC(=O)C12CN(C1)C2       2.84705    1.431580    1.112260   0.5787   69.77 -0.2307 -0.1051  0.1257  1081.2505  0.123605 -437.811672 -437.803726 -437.802782 -437.845223  28.761 -1578.881670 -1588.116092 -1597.006012 -1470.172638
48072    gdb_48073              O=CC(=O)C12CC1CC2       2.71595    1.436810    1.049490   1.9669   75.41 -0.2439 -0.0896  0.1543  1134.3736  0.134826 -421.818339 -421.810020 -421.809076 -421.852014  30.488 -1731.669444 -1741.558986 -1751.041902 -1616.660849
48073    gdb_48074              O=CC(=O)C12CC1CO2       2.77828    1.491890    1.089970   2.8364   68.56 -0.2433 -0.0938  0.1495  1077.6204  0.110173 -457.726510 -457.718324 -457.717380 -457.760562  29.117 -1537.712687 -1545.907955 -1554.204879 -1436.055602
48074    gdb_48075              O=CC(=O)C12CC1OC2       2.77902    1.457590    1.051970   0.6531   68.23 -0.2499 -0.0984  0.1514  1088.6115  0.110623 -457.731272 -457.723225 -457.722281 -457.764616  28.988 -1540.700885 -1548.983376 -1557.280300 -1438.599523
48075    gdb_48076              O=CC(=O)C12CCC1N2       2.82992    1.450670    1.090640   2.6784   70.98 -0.2431 -0.0846  0.1585  1096.5565  0.123164 -437.857627 -437.849399 -437.848455 -437.890999  29.782 -1607.718846 -1616.776311 -1625.666231 -1498.897490
48076    gdb_48077              O=CC(=O)C12CCC1O2       2.74285    1.479110    1.056510   2.1475   68.16 -0.2563 -0.1024  0.1539  1093.5566  0.110265 -457.733539 -457.725387 -457.724443 -457.767409  29.098 -1542.123448 -1550.340051 -1558.636975 -1440.352156
48077    gdb_48078              O=CC(=O)C12CN1CC2       2.81347    1.447410    1.064910   2.1688   71.61 -0.2475 -0.0993  0.1482  1105.9860  0.123111 -437.850411 -437.842248 -437.841303 -437.883937  29.579 -1603.190741 -1612.288994 -1621.178287 -1494.466022
48078    gdb_48079             C1CC=C(C1)C(=O)C=O       2.96966    1.219500    0.884050   2.2889   78.23 -0.2465 -0.0982  0.1483  1271.5898  0.135338 -421.862474 -421.853935 -421.852991 -421.896656  30.417 -1759.364554 -1769.116043 -1778.598959 -1644.674106
48079    gdb_48080             C1C=C(CO1)C(=O)C=O       3.05277    1.251360    0.897470   1.3601   71.52 -0.2485 -0.1098  0.1386  1211.1310  0.111065 -457.777638 -457.769283 -457.768339 -457.811763  28.829 -1569.795967 -1577.885186 -1586.182110 -1468.184690
48080    gdb_48081               C1CNC=C1C(=O)C=O       3.02794    1.245230    0.893970   4.9051   79.33 -0.2088 -0.0747  0.1341  1231.2837  0.124505 -437.918455 -437.909996 -437.909051 -437.952223  30.039 -1645.888964 -1654.801474 -1663.690766 -1537.316101
48081    gdb_48082               O=CC(=O)C1=NCCN1       4.19514    1.035070    0.841420   4.8002   70.99 -0.2419 -0.1084  0.1335  1294.0316  0.112664 -453.965254 -453.956918 -453.955973 -453.999225  29.009 -1526.651586 -1534.752100 -1543.048396 -1424.583482
48082    gdb_48083             C1COC(=N1)C(=O)C=O       3.16658    1.259940    0.949350   2.8094   65.92 -0.2571 -0.1058  0.1514  1176.6630  0.099777 -473.838754 -473.830401 -473.829457 -473.873274  27.954 -1459.542636 -1466.743929 -1474.447857 -1364.556599
48083    gdb_48084              N=C(C=O)N1C2CC1C2       2.95849    1.443760    1.144420   3.4463   76.09 -0.2367 -0.0621  0.1746  1082.6663  0.136252 -417.941246 -417.933539 -417.932595 -417.973876  29.180 -1647.919583 -1658.192532 -1667.675449 -1531.895051
48084    gdb_48085              O=CC(=O)C1C2CC1C2       3.18890    1.252330    1.024440   1.4037   74.11 -0.2459 -0.0950  0.1509  1166.3929  0.135443 -421.786526 -421.778631 -421.777686 -421.820098  29.115 -1711.706500 -1721.862106 -1731.344394 -1596.633272
48085    gdb_48086              O=CC(=O)C1C2CC1O2       3.28073    1.231160    1.007680   1.0717   66.62 -0.2462 -0.1052  0.1410  1140.5896  0.110579 -457.695676 -457.687846 -457.686901 -457.729481  28.200 -1518.364075 -1526.782735 -1535.079032 -1416.551994
48086    gdb_48087              O=CC(=O)C1C2CN1C2       3.23097    1.285060    1.046730   1.9572   70.69 -0.2466 -0.1028  0.1438  1131.9833  0.123777 -437.806299 -437.798507 -437.797563 -437.839689  28.370 -1575.510064 -1584.841123 -1593.731043 -1466.700004
48087    gdb_48088              O=CC(=O)N1C2CC1C2       2.96781    1.424050    1.131840   2.9985   72.00 -0.2409 -0.0738  0.1671  1077.8497  0.123735 -437.839202 -437.831440 -437.830496 -437.872141  28.522 -1596.156993 -1605.506877 -1614.396797 -1487.063926
48088    gdb_48089              N=C(C=O)N1C2CCC12       3.14667    1.290940    0.971770   3.3091   77.05 -0.2376 -0.0644  0.1733  1193.0164  0.135593 -417.966506 -417.958364 -417.957420 -417.999683  30.137 -1663.770460 -1673.770443 -1683.253359 -1548.089176
48089    gdb_48090              O=CC(=O)C1C2CCC12       3.63450    1.145490    1.005090   1.8722   74.69 -0.2400 -0.0905  0.1494  1193.5199  0.135214 -421.812912 -421.804788 -421.803844 -421.846382  29.958 -1728.263952 -1738.275859 -1747.758775 -1613.126719
48090    gdb_48091              O=CC(=O)C1C2CCN12       3.68851    1.175110    1.025930   1.8501   72.40 -0.2473 -0.1000  0.1473  1157.0537  0.123439 -437.846487 -437.838505 -437.837561 -437.879771  29.139 -1600.728396 -1609.940228 -1618.830148 -1491.851819
48091    gdb_48092              O=CC(=O)C1C2COC12       3.73653    1.168540    1.025480   2.4293   68.61 -0.2414 -0.0918  0.1496  1139.9448  0.111052 -457.726179 -457.718318 -457.717374 -457.759385  28.383 -1537.504982 -1545.904190 -1554.201114 -1435.317023
48092    gdb_48093              O=CC(=O)N1C2CCC12       3.14488    1.284930    0.970570   2.7732   73.01 -0.2485 -0.0773  0.1712  1180.6185  0.123116 -437.863146 -437.854971 -437.854027 -437.896622  29.421 -1611.182068 -1620.272791 -1629.162711 -1502.425973
48093    gdb_48094             N=C(C=O)N1CC(=O)C1       3.33971    1.123320    0.852060   1.2932   70.41 -0.2485 -0.0705  0.1780  1256.0774  0.110831 -453.947022 -453.938501 -453.937556 -453.981225  29.863 -1515.210842 -1523.195266 -1531.491563 -1413.288320
48094    gdb_48095             N=C1CC(O1)C(=O)C=O       3.78692    1.047770    0.900160   1.8478   64.70 -0.2631 -0.1136  0.1495  1233.9396  0.098706 -473.827259 -473.818870 -473.817926 -473.861828  28.947 -1452.329420 -1459.508123 -1467.212051 -1357.374131
48095    gdb_48096             C1C(CC1=O)C(=O)C=O       3.77253    0.941420    0.838600   1.6910   68.19 -0.2569 -0.1075  0.1493  1319.7350  0.109520 -457.785736 -457.777070 -457.776126 -457.820924  30.126 -1574.877535 -1582.771598 -1591.068522 -1473.933300
48096    gdb_48097             O=CC(=O)C1CC(=O)N1       3.66745    1.038240    0.890070   2.8038   63.96 -0.2583 -0.1126  0.1457  1235.6177  0.098765 -473.853510 -473.844958 -473.844014 -473.888107  29.484 -1468.802159 -1475.878578 -1483.582506 -1373.864440
48097    gdb_48098             O=CC(=O)C1CC(=O)O1       3.95513    1.022890    0.896040   3.3819   59.89 -0.2720 -0.1193  0.1527  1218.9957  0.086731 -493.731233 -493.723007 -493.722063 -493.765946  27.902 -1404.343179 -1410.735613 -1417.846545 -1316.215815
48098    gdb_48099             C1C(=O)CN1C(=O)C=O       3.36152    1.119070    0.848600   0.3757   65.54 -0.2581 -0.0853  0.1727  1243.3524  0.098456 -473.846916 -473.838429 -473.837485 -473.881237  29.141 -1464.664364 -1471.781571 -1479.485499 -1369.553453
48099    gdb_48100               N=C(C=O)N1CC1C#C       2.91254    1.257170    1.030750   2.7708   74.68 -0.2552 -0.0687  0.1865  1148.9160  0.110418 -416.747535 -416.738797 -416.737853 -416.781403  31.414 -1526.706807 -1534.555689 -1542.852613 -1424.830093
48100    gdb_48101               N=C(C=O)N1CC1C#N       2.96500    1.257810    1.029160   3.0187   69.53 -0.2744 -0.0828  0.1916  1125.5841  0.099942 -432.850330 -432.841920 -432.840976 -432.884073  29.438 -1442.607423 -1449.772948 -1457.476876 -1347.029645
48101    gdb_48102               O=CC(=O)C1CC1C#C       2.76254    1.134270    1.014410   1.4478   74.54 -0.2502 -0.0955  0.1547  1206.0290  0.109478 -420.596547 -420.587658 -420.586713 -420.630901  31.690 -1592.835588 -1600.590344 -1608.886640 -1491.624034
48102    gdb_48103               O=CC(=O)C1CC1C#N       2.85375    1.129970    1.010040   4.0931   68.52 -0.2670 -0.1105  0.1565  1183.0913  0.099215 -436.701652 -436.693125 -436.692181 -436.735882  29.581 -1510.185750 -1517.278484 -1524.982412 -1415.273758
48103    gdb_48104               O=CC(=O)C1NC1C#C       2.11316    1.379520    1.276840   3.0008   69.29 -0.2414 -0.0809  0.1605  1074.9743  0.097257 -436.623619 -436.614617 -436.613673 -436.658711  31.213 -1461.219340 -1468.014007 -1475.717935 -1366.848261
48104    gdb_48105               O=CC(=O)C1NC1C#N       3.01163    1.113110    0.982560   4.6195   65.12 -0.2666 -0.1152  0.1514  1179.9808  0.087542 -452.731293 -452.722855 -452.721911 -452.765605  28.837 -1380.181573 -1386.440975 -1393.551907 -1291.698411
48105    gdb_48106               O=CC(=O)C1OC1C#C       2.84007    1.133030    1.026990   1.6705   66.69 -0.2589 -0.1088  0.1501  1169.4378  0.084969 -456.507013 -456.498297 -456.497353 -456.541475  30.116 -1400.318964 -1406.404546 -1413.515478 -1312.290119
48106    gdb_48107               O=CC(=O)C1OC1C#N       2.94500    1.131460    1.019600   3.3232   61.03 -0.2757 -0.1249  0.1509  1146.9483  0.074553 -472.608138 -472.599753 -472.598809 -472.642495  28.150 -1315.171640 -1320.575748 -1327.093684 -1233.454281
48107    gdb_48108               O=CC(=O)N1CC1C#C       2.92324    1.231310    1.020380   2.0790   70.82 -0.2526 -0.0847  0.1679  1149.8733  0.097793 -436.641253 -436.632467 -436.631523 -436.675407  30.761 -1472.284834 -1479.215043 -1486.918971 -1377.325152
48108    gdb_48109               O=CC(=O)N1CC1C#N       2.99014    1.234270    1.020770   3.6532   65.47 -0.2705 -0.1001  0.1705  1123.9434  0.087412 -452.743917 -452.735481 -452.734537 -452.777892  28.743 -1388.103246 -1394.363904 -1401.474836 -1299.408614
48109    gdb_48110              N=C(C=O)N1CC2CC12       3.08688    1.376680    1.041470   3.5362   75.96 -0.2302 -0.0594  0.1708  1131.3472  0.136105 -417.973791 -417.965734 -417.964789 -418.006895  29.943 -1668.341863 -1678.395185 -1687.877473 -1552.614771
48110    gdb_48111              O=CC(=O)C1CC2CC12       3.24580    1.255080    1.005070   1.4633   72.61 -0.2416 -0.0928  0.1488  1168.4167  0.134743 -421.809328 -421.801032 -421.800088 -421.843251  30.194 -1726.014960 -1735.918935 -1745.401851 -1611.161988
48111    gdb_48112              O=CC(=O)C1CC2CN12       3.18966    1.221270    1.119460   1.8427   69.85 -0.2474 -0.1021  0.1453  1120.4264  0.123235 -437.844678 -437.836566 -437.835622 -437.878335  29.302 -1599.593232 -1608.723488 -1617.613408 -1490.950716
48112    gdb_48113              O=CC(=O)C1CC2NC12       3.10949    1.322160    1.033490   2.6509   69.14 -0.2339 -0.0901  0.1437  1126.8931  0.123136 -437.846740 -437.838589 -437.837645 -437.880435  29.471 -1600.887156 -1609.992939 -1618.882859 -1492.268485
48113    gdb_48114              O=CC(=O)C1CC2OC12       3.19509    1.316620    1.033870   2.3290   65.31 -0.2496 -0.0971  0.1525  1107.9111  0.110306 -457.729773 -457.721703 -457.720759 -457.763487  28.712 -1539.760249 -1548.028307 -1556.325231 -1437.891065
48114    gdb_48115              O=CC(=O)C1CN2CC12       3.02674    1.275430    1.101480   0.4641   69.33 -0.2408 -0.1008  0.1400  1113.4323  0.123198 -437.847072 -437.838925 -437.837981 -437.881028  29.210 -1601.095489 -1610.203782 -1619.093702 -1492.640598
48115    gdb_48116              O=CC(=O)C1OC2CC12       3.14385    1.271210    1.124760   2.0864   65.92 -0.2483 -0.1008  0.1475  1091.6474  0.110288 -457.722096 -457.714057 -457.713113 -457.755766  28.765 -1534.942862 -1543.230374 -1551.527298 -1433.046068
48116    gdb_48117              O=CC(=O)N1CC2CC12       3.13254    1.335190    1.010590   3.1212   72.58 -0.2404 -0.0711  0.1694  1141.4789  0.123587 -437.873324 -437.865206 -437.864262 -437.906853  29.301 -1617.568855 -1626.695346 -1635.585266 -1508.846018
48117    gdb_48118               N=C(C=O)N1CC=CC1       3.01937    1.356880    0.947130   3.5503   76.97 -0.2273 -0.0558  0.1715  1185.3734  0.136645 -418.022218 -418.013979 -418.013034 -418.055580  30.060 -1698.730241 -1708.669356 -1718.151645 -1583.165046
48118    gdb_48119               O=CC(=O)C1CC=CC1       3.10141    1.180620    0.958610   1.0962   74.19 -0.2460 -0.0945  0.1515  1220.0361  0.135144 -421.856233 -421.847725 -421.846781 -421.890722  30.304 -1755.448270 -1765.219213 -1774.702129 -1640.950468
48119    gdb_48120               O=CC(=O)C1CN=CO1       3.28605    1.260130    1.037390   1.0398   62.98 -0.2549 -0.1095  0.1454  1104.6824  0.100077 -473.841730 -473.833674 -473.832730 -473.875744  27.548 -1461.410103 -1468.797766 -1476.501694 -1366.106546
48120    gdb_48121               C1C=CCN1C(=O)C=O       3.03482    1.361610    0.950890   2.9112   72.32 -0.2447 -0.0718  0.1728  1166.4413  0.124245 -437.924047 -437.915861 -437.914917 -437.957484  29.295 -1649.397994 -1658.481814 -1667.371734 -1540.617426
48121    gdb_48122               N=C(C=O)N1CCC1=N       2.89334    1.280080    0.907500   4.4660   76.07 -0.2540 -0.0757  0.1783  1222.8931  0.123656 -434.060219 -434.051596 -434.050652 -434.094544  30.530 -1573.972040 -1582.781011 -1591.670931 -1465.388510
48122    gdb_48123               N=C(C=O)N1CCC1=O       2.46180    1.584480    1.012460   4.9131   70.76 -0.2652 -0.0736  0.1917  1119.3779  0.111822 -453.969927 -453.961523 -453.960579 -454.003829  29.428 -1529.583935 -1537.641779 -1545.938703 -1427.472533
48123    gdb_48124               N=C1CCN1C(=O)C=O       2.43718    1.605390    0.979860   1.8986   70.77 -0.2653 -0.0961  0.1692  1130.1189  0.112072 -453.970265 -453.961927 -453.960983 -454.003923  29.370 -1529.796033 -1537.895292 -1546.192216 -1427.531519
48124    gdb_48125               N=C1OCC1C(=O)C=O       2.63926    1.317020    1.060130   2.0001   64.29 -0.2638 -0.1065  0.1572  1117.2508  0.099248 -473.828231 -473.819906 -473.818962 -473.862481  28.686 -1452.939359 -1460.158222 -1467.862150 -1357.783894
48125    gdb_48126               O=CC(=O)C1CNC1=O       2.57918    1.332060    1.059590   3.5806   64.85 -0.2577 -0.1015  0.1562  1117.3171  0.099304 -473.854770 -473.846224 -473.845280 -473.889261  29.225 -1469.592820 -1476.673004 -1484.376932 -1374.588585
48126    gdb_48127             C1CN(C1=O)C(=O)C=O       3.03629    1.259330    0.900310   4.8679   66.23 -0.2628 -0.0935  0.1693  1197.4328  0.099488 -473.868041 -473.859693 -473.858749 -473.901966  28.706 -1477.920492 -1485.124923 -1492.828851 -1382.561087
48127    gdb_48128               N=C(C=O)N1CCC=C1       3.05143    1.314750    0.929430   3.3235   81.51 -0.2060 -0.0626  0.1434  1212.9230  0.136943 -418.027338 -418.019009 -418.018065 -418.061007  30.169 -1701.943087 -1711.825727 -1721.308643 -1586.570538
48128    gdb_48129               N=C(C=O)N1CCN=C1       3.94160    1.080040    0.864710   3.6418   75.42 -0.2422 -0.0722  0.1701  1269.6064  0.125019 -434.075602 -434.067270 -434.066325 -434.109661  29.228 -1583.625011 -1592.616587 -1601.505879 -1474.874563
48129    gdb_48130               O=CC(=O)C1CCC=C1       3.06210    1.237680    1.017180   1.2244   74.65 -0.2378 -0.0945  0.1433  1182.1864  0.135231 -421.856245 -421.847767 -421.846823 -421.890444  30.310 -1755.455800 -1765.245568 -1774.728484 -1640.776020
48130    gdb_48131               O=CC(=O)C1COC=N1       3.40204    1.193480    1.020740   1.4573   63.02 -0.2508 -0.1008  0.1501  1128.3399  0.100364 -473.842713 -473.834664 -473.833720 -473.876737  27.469 -1462.026944 -1469.419000 -1477.122928 -1366.729662
48131    gdb_48132               O=CC(=O)C1OCC=C1       3.21147    1.264340    1.030880   1.8339   67.98 -0.2349 -0.0994  0.1355  1133.9681  0.110698 -457.771012 -457.762726 -457.761782 -457.805064  28.898 -1565.638093 -1573.770609 -1582.067533 -1463.981007
48132    gdb_48133             C1CN(C=C1)C(=O)C=O       3.07072    1.319380    0.933470   2.6788   77.62 -0.2195 -0.0776  0.1419  1193.4799  0.124488 -437.928750 -437.920474 -437.919530 -437.962470  29.383 -1652.349169 -1661.376513 -1670.266433 -1543.746186
48133    gdb_48134             C1CN(C=N1)C(=O)C=O       3.08438    1.335770    0.942990   1.2978   71.24 -0.2532 -0.0923  0.1609  1165.0954  0.113169 -453.987085 -453.978959 -453.978015 -454.020758  28.212 -1540.350735 -1548.583025 -1556.879949 -1438.095633
48134    gdb_48135                N=C(C=O)N1CCCC1       2.87617    1.280030    0.918730   3.8022   79.41 -0.2252 -0.0534  0.1719  1259.9036  0.160900 -419.230786 -419.222128 -419.221184 -419.264728  31.563 -1829.265919 -1840.719213 -1851.388121 -1700.693717
48135    gdb_48136              C1CCC(C1)C(=O)C=O       2.95458    1.140000    0.920450   1.3382   76.19 -0.2482 -0.0924  0.1559  1292.8050  0.159190 -423.063817 -423.054913 -423.053969 -423.099015  31.838 -1885.366478 -1896.666033 -1907.334941 -1757.942618
48136    gdb_48137                O=CC(=O)C1CCCO1       3.07775    1.206600    0.986580   1.9546   69.04 -0.2408 -0.0970  0.1438  1201.2784  0.135085 -458.981263 -458.972586 -458.971641 -459.016160  30.298 -1697.229867 -1706.894133 -1716.376422 -1582.732065
48137    gdb_48138                O=CC(=O)C1CCOC1       3.00323    1.180330    0.936900   0.9214   68.95 -0.2552 -0.1008  0.1544  1228.7992  0.135431 -458.981092 -458.972440 -458.971496 -459.016161  30.106 -1697.122563 -1706.802517 -1716.285433 -1582.732693
48138    gdb_48139                O=CC(=O)C1COCO1       3.11316    1.249340    0.997530   0.6492   61.76 -0.2534 -0.1067  0.1467  1143.7129  0.111199 -494.901206 -494.892781 -494.891837 -494.935907  28.579 -1510.660147 -1518.704812 -1527.001736 -1409.154291
48139    gdb_48140              C1COC(O1)C(=O)C=O       3.20314    1.258160    1.071910   1.9475   62.16 -0.2417 -0.1017  0.1399  1117.2410  0.111096 -494.900231 -494.891771 -494.890827 -494.934755  28.761 -1510.048325 -1518.071028 -1526.367952 -1408.431400
48140    gdb_48141              C1CCN(C1)C(=O)C=O       2.88833    1.285510    0.920440   3.1753   74.64 -0.2440 -0.0691  0.1749  1241.4413  0.148438 -439.132820 -439.124200 -439.123256 -439.166913  30.827 -1780.062310 -1790.650897 -1800.726809 -1658.322427
48141    gdb_48142                C#CC#CCC(=O)C=O       6.66816    0.605480    0.556930   0.5506   82.33 -0.2490 -0.1077  0.1413  1823.5753  0.084615 -419.384908 -419.375535 -419.374591 -419.420549  31.883 -1460.372830 -1466.046767 -1473.157699 -1373.339842
48142    gdb_48143              C(C#CC#N)C(=O)C=O       6.67305    0.604950    0.556530   4.5271   74.72 -0.2767 -0.1219  0.1548  1786.6552  0.074429 -435.483972 -435.474987 -435.474042 -435.519496  29.633 -1373.932211 -1378.960440 -1385.477749 -1293.203178
48143    gdb_48144              C#CC(=N)NC(=N)C=O       4.14513    0.924330    0.774210   4.6240   76.61 -0.2571 -0.0730  0.1841  1374.4361  0.099511 -432.842711 -432.833755 -432.832811 -432.877369  31.613 -1437.826432 -1444.649337 -1452.353265 -1342.822824
48144    gdb_48145            C(=O)C(=N)NC(=N)C#N       4.16171    0.915630    0.767740   0.9809   70.79 -0.2774 -0.0938  0.1836  1356.3036  0.088842 -448.941487 -448.932812 -448.931868 -448.976091  29.800 -1351.205090 -1357.315145 -1364.426077 -1262.544970
48145    gdb_48146              C#CC(=O)NC(=N)C=O       4.14305    0.857910    0.710740   5.3149   71.28 -0.2663 -0.0958  0.1706  1451.4119  0.086510 -452.732672 -452.723657 -452.722713 -452.767605  30.934 -1381.046908 -1386.944237 -1394.055169 -1292.953429
48146    gdb_48147              C#CC(=N)NC(=O)C=O       4.05000    0.862650    0.711170   6.6336   71.73 -0.2550 -0.0922  0.1628  1451.8659  0.086196 -452.727449 -452.718331 -452.717386 -452.762690  31.178 -1377.769428 -1383.602124 -1390.712429 -1289.869222
48147    gdb_48148              N=C(OC(=O)C=O)C#C       3.38089    1.019670    0.868650   3.5438   64.91 -0.2767 -0.0992  0.1776  1264.7678  0.073430 -472.603242 -472.594306 -472.593361 -472.638487  29.947 -1312.099356 -1317.157706 -1323.675015 -1230.939225
48148    gdb_48149              N=C(OC(=O)C=O)C#N       4.05840    0.887190    0.797420   2.0649   60.46 -0.2926 -0.1156  0.1770  1332.5929  0.062619 -488.699497 -488.690829 -488.689885 -488.734798  28.261 -1223.896064 -1228.233406 -1234.158346 -1149.148447
48149    gdb_48150              C#CC(=O)NC(=O)C=O       2.89148    1.078010    0.785250   3.7529   65.81 -0.2681 -0.1069  0.1612  1316.2429  0.074510 -472.635335 -472.626547 -472.625602 -472.669933  29.774 -1332.238003 -1337.389224 -1343.906532 -1250.671873
48150    gdb_48151            C(=O)C(=N)NC(=N)C=O       4.33604    0.845000    0.707180   2.1878   69.94 -0.2657 -0.1034  0.1623  1459.2314  0.099644 -470.018459 -470.009545 -470.008601 -470.053595  30.452 -1411.434031 -1418.282664 -1425.986592 -1316.474349
48151    gdb_48152              N=C(OC(=O)C=O)C=O       5.02443    0.799520    0.734200   3.2877   59.20 -0.2806 -0.1134  0.1672  1428.0976  0.073291 -509.778833 -509.769920 -509.768976 -509.814424  29.012 -1285.608436 -1290.680591 -1297.198527 -1204.409399
48152    gdb_48153              C1CC(C1)NC(=N)C=O       5.11676    0.731310    0.699320   3.7378   81.05 -0.2323 -0.0678  0.1645  1630.8027  0.158997 -419.207948 -419.198662 -419.197718 -419.243795  33.311 -1814.934868 -1825.994087 -1836.662995 -1687.558071
48153    gdb_48154              C1C(CO1)NC(=N)C=O       5.22630    0.736880    0.701470   2.4943   72.90 -0.2452 -0.0762  0.1690  1567.6340  0.135104 -455.123642 -455.114506 -455.113562 -455.159930  31.480 -1625.698861 -1635.074473 -1644.557389 -1511.713734
48154    gdb_48155              C1CC(C1)CC(=O)C=O       3.86206    0.821500    0.728920   1.0821   76.77 -0.2494 -0.0939  0.1554  1556.7481  0.157225 -423.036465 -423.027160 -423.026216 -423.072190  32.915 -1868.202852 -1879.250776 -1889.919684 -1741.109689
48155    gdb_48156                O=CC(=O)CC1CCO1       2.82200    1.094840    0.929670   2.6770   69.64 -0.2474 -0.0928  0.1546  1286.2317  0.133815 -458.957161 -458.948033 -458.947089 -458.993387  31.028 -1682.105645 -1691.486905 -1700.969821 -1568.441803
48156    gdb_48157              C1C(CO1)CC(=O)C=O       3.92615    0.837330    0.738210   1.3121   69.03 -0.2494 -0.1024  0.1470  1484.7937  0.133455 -458.953822 -458.944631 -458.943687 -458.990028  31.068 -1680.010393 -1689.352119 -1698.835035 -1566.334000
48157    gdb_48158              C1CN(C1)CC(=O)C=O       2.88324    1.129050    0.886300   2.1903   76.54 -0.2204 -0.0859  0.1345  1310.2309  0.145668 -439.067155 -439.057890 -439.056946 -439.103046  32.002 -1738.856932 -1749.040775 -1759.116687 -1618.245310
48158    gdb_48159              C1CC(C1)NC(=O)C=O       3.59226    0.845480    0.767660   2.3889   76.12 -0.2503 -0.0758  0.1745  1508.9253  0.147413 -439.113717 -439.104805 -439.103861 -439.148756  31.865 -1768.075006 -1778.480360 -1788.556272 -1646.928746
48159    gdb_48160              C1C(CO1)NC(=O)C=O       3.61328    0.851900    0.766680   0.6943   68.22 -0.2592 -0.0848  0.1744  1453.4680  0.123432 -475.028877 -475.020117 -475.019172 -475.064027  30.117 -1578.503910 -1587.226912 -1596.116205 -1470.542241
48160    gdb_48161              C1CC(C1)OC(=O)C=O       3.80178    0.911800    0.798280   2.0487   70.68 -0.2635 -0.0835  0.1800  1426.9085  0.134350 -458.983316 -458.974467 -458.973523 -459.018356  30.907 -1698.518143 -1708.074478 -1717.557394 -1584.110075
48161    gdb_48162              C1C(CO1)OC(=O)C=O       3.80395    0.936770    0.813850   1.1388   62.95 -0.2640 -0.0936  0.1704  1353.3940  0.110386 -494.897208 -494.888493 -494.887549 -494.932576  29.109 -1508.151366 -1516.014053 -1524.310977 -1407.064058
48162    gdb_48163                C1CC1CNC(=N)C=O       5.30903    0.654850    0.600860   3.9796   80.42 -0.2361 -0.0663  0.1698  1814.8648  0.158479 -419.203446 -419.193826 -419.192882 -419.239383  34.183 -1812.109823 -1822.959453 -1833.628361 -1684.789501
48163    gdb_48164                N=C(NCC1CN1)C=O       5.43833    0.657640    0.604710   2.5060   76.74 -0.2424 -0.0706  0.1718  1777.3154  0.147279 -435.242506 -435.233018 -435.232074 -435.278301  33.231 -1688.016153 -1698.059434 -1708.135346 -1566.984099
48164    gdb_48165                N=C(NCC1CO1)C=O       5.43401    0.670640    0.610880   3.0273   73.42 -0.2417 -0.0702  0.1715  1736.2405  0.134713 -455.125203 -455.115913 -455.114968 -455.160977  32.251 -1626.678403 -1635.957379 -1645.439667 -1512.370736
48165    gdb_48166                C1CC1CCC(=O)C=O       3.84244    0.693290    0.616110   1.1705   77.08 -0.2495 -0.0936  0.1559  1783.9737  0.156463 -423.034181 -423.024441 -423.023497 -423.070738  33.983 -1866.769622 -1877.544579 -1888.213487 -1740.198546
48166    gdb_48167                O=CC(=O)CCC1CO1       3.86181    0.713100    0.629020   1.8391   70.12 -0.2537 -0.0967  0.1570  1702.6898  0.132499 -458.956628 -458.947126 -458.946181 -458.993177  32.224 -1681.771183 -1690.917754 -1700.400043 -1568.310026
48167    gdb_48168                C1CN1CCC(=O)C=O       3.93370    0.723050    0.636530   1.4059   74.16 -0.2400 -0.0956  0.1443  1708.1290  0.144689 -439.067453 -439.057897 -439.056953 -439.103842  32.916 -1739.043930 -1749.045168 -1759.121080 -1618.744807
48168    gdb_48169                C1CC1OCC(=O)C=O       4.06082    0.859400    0.783940   1.0806   70.04 -0.2427 -0.1011  0.1416  1452.1920  0.132416 -458.944098 -458.934795 -458.933851 -458.979649  32.426 -1673.908495 -1683.179941 -1692.662857 -1559.821084
48169    gdb_48170                C1CC1CNC(=O)C=O       3.50996    0.789650    0.668550   2.5268   75.55 -0.2489 -0.0744  0.1745  1643.0922  0.146731 -439.108597 -439.099258 -439.098314 -439.144588  32.835 -1764.862160 -1774.999568 -1785.075480 -1644.313288
48170    gdb_48171                O=CC(=O)NCC1CN1       3.59114    0.789460    0.669780   1.9793   72.02 -0.2532 -0.0793  0.1739  1614.0912  0.135500 -455.147090 -455.137919 -455.136975 -455.182962  31.843 -1640.412692 -1649.766342 -1659.249258 -1526.166521
48171    gdb_48172                O=CC(=O)NCC1CO1       3.58099    0.809060    0.685870   2.1749   68.46 -0.2547 -0.0786  0.1760  1565.0824  0.122766 -475.029981 -475.020919 -475.019975 -475.065685  31.052 -1579.196680 -1587.730174 -1596.620094 -1471.582651
48172    gdb_48173                C1CC1COC(=O)C=O       3.90785    0.858890    0.804110   2.0534   70.10 -0.2641 -0.0832  0.1809  1446.2609  0.134039 -458.977561 -458.968419 -458.967475 -459.013012  31.732 -1694.906829 -1704.279303 -1713.762220 -1580.756667
48173    gdb_48174                O=CC(=O)OCC1CN1       4.16403    0.885160    0.816040   2.4198   66.77 -0.2535 -0.0901  0.1634  1393.5753  0.123100 -475.017245 -475.008393 -475.007449 -475.052036  30.610 -1571.204725 -1579.869997 -1588.759917 -1463.017781
48174    gdb_48175                O=CC(=O)OCC1CO1       3.82122    0.796580    0.688810   2.8086   64.00 -0.2685 -0.0876  0.1809  1555.1363  0.109589 -494.896481 -494.887435 -494.886491 -494.932507  30.146 -1507.695167 -1515.350149 -1523.647073 -1407.020760
48175    gdb_48176                 C#CCCNC(=N)C=O       6.25501    0.626160    0.598330   3.4413   78.76 -0.2407 -0.0737  0.1670  1785.2249  0.133556 -417.982873 -417.972866 -417.971922 -418.018841  34.928 -1674.040900 -1682.870579 -1692.353495 -1560.110993
48176    gdb_48177               C(CNC(=N)C=O)C#N       6.33543    0.628400    0.597920   4.8542   73.40 -0.2570 -0.0841  0.1729  1745.7990  0.123186 -434.090842 -434.081126 -434.080182 -434.126708  32.949 -1593.188248 -1601.311352 -1610.201272 -1485.571709
48177    gdb_48178                 C#CCCCC(=O)C=O       4.91828    0.598570    0.538870   0.6535   75.92 -0.2548 -0.0983  0.1565  1923.9613  0.131408 -421.813896 -421.803703 -421.802759 -421.851157  34.641 -1728.881421 -1737.595011 -1747.077927 -1616.123074
48178    gdb_48179               C(CC#N)CC(=O)C=O       4.94624    0.596710    0.537700   3.4753   70.83 -0.2653 -0.1077  0.1576  1889.1584  0.121273 -437.921637 -437.911844 -437.910899 -437.958567  32.505 -1647.885697 -1655.961110 -1664.850403 -1541.297018
48179    gdb_48180                 C#CCNCC(=O)C=O       5.05918    0.681010    0.637030   0.3151   72.45 -0.2341 -0.1040  0.1301  1680.7624  0.120277 -437.846163 -437.836209 -437.835264 -437.882754  33.871 -1600.525083 -1608.499467 -1617.388760 -1493.723679
48180    gdb_48181               C(C#N)NCC(=O)C=O       5.24319    0.673460    0.630360   3.7392   67.28 -0.2517 -0.1150  0.1367  1658.2567  0.110118 -453.952637 -453.943090 -453.942146 -453.988859  31.781 -1518.734305 -1526.074905 -1534.371829 -1418.078724
48181    gdb_48182                 C#CCOCC(=O)C=O       5.11275    0.656690    0.586180   1.6567   70.10 -0.2580 -0.1015  0.1565  1763.0197  0.107205 -457.717712 -457.707847 -457.706902 -457.754123  32.913 -1532.191863 -1539.333543 -1547.629839 -1432.015071
48182    gdb_48183               C(C#N)OCC(=O)C=O       7.22851    0.590780    0.549910   6.0805   65.60 -0.2659 -0.1090  0.1569  1830.7892  0.096463 -473.813181 -473.803573 -473.802629 -473.849678  31.007 -1443.495348 -1449.909118 -1457.613046 -1349.749896
48183    gdb_48184                 C#CCCNC(=O)C=O       4.97985    0.668830    0.619290   1.8384   73.77 -0.2563 -0.0814  0.1749  1718.3284  0.121782 -437.887519 -437.877784 -437.876840 -437.923779  33.500 -1626.476345 -1634.588154 -1643.478074 -1519.467235
48184    gdb_48185               C(CNC(=O)C=O)C#N       5.22398    0.674580    0.626200   3.4206   68.27 -0.2684 -0.0930  0.1754  1664.0382  0.111476 -453.994551 -453.985193 -453.984249 -454.030337  31.485 -1545.035717 -1552.494917 -1560.791841 -1444.106542
48185    gdb_48186                 C#CCCOC(=O)C=O       4.80816    0.668460    0.591170   1.3004   69.45 -0.2694 -0.0890  0.1804  1750.5492  0.108664 -457.756439 -457.746721 -457.745776 -457.793006  32.486 -1556.493404 -1563.727328 -1572.023624 -1456.414504
48186    gdb_48187               C(COC(=O)C=O)C#N       7.50823    0.589170    0.550040   3.3783   64.81 -0.2813 -0.0994  0.1819  1826.7397  0.098207 -473.860258 -473.850878 -473.849934 -473.896692  30.501 -1473.036589 -1479.593431 -1487.297359 -1379.251604
48187    gdb_48188              C#CC(C=O)(C#C)C#C       1.63703    1.517520    1.367380   2.0529   76.97 -0.2617 -0.0454  0.2163  1089.7044  0.082844 -382.168481 -382.158792 -382.157848 -382.203081  34.433 -1461.238793 -1466.715064 -1473.825996 -1373.808591
48188    gdb_48189              C#CC(C=O)(C#C)C#N       1.65491    1.515920    1.375460   2.9900   71.78 -0.2834 -0.0660  0.2174  1066.1952  0.072425 -398.270833 -398.261486 -398.260541 -398.305272  32.392 -1376.861423 -1381.663121 -1388.180430 -1295.707566
48189    gdb_48190              C#CC(C=O)(C#N)C#N       1.66659    1.533590    1.378590   4.5851   66.85 -0.3059 -0.0856  0.2203  1042.6633  0.061897 -414.370329 -414.361293 -414.360349 -414.404649  30.468 -1290.691887 -1294.799561 -1300.724501 -1215.840731
48190    gdb_48191            C(=O)C(C#N)(C#N)C#N       1.68248    1.529920    1.387720   2.4154   61.94 -0.3343 -0.1087  0.2256  1020.7770  0.051213 -430.465393 -430.456646 -430.455702 -430.499584  28.683 -1201.741231 -1205.141075 -1210.473019 -1133.186500
48191    gdb_48192                O=CC(C#C)C#CC#C       2.68448    0.824810    0.651510   2.0231   88.56 -0.2526 -0.0537  0.1989  1609.3133  0.084431 -382.196886 -382.187375 -382.186431 -382.232253  33.084 -1479.063186 -1484.651153 -1491.762085 -1392.114284
48192    gdb_48193                O=CC(C#C)C#CC#N       2.68464    0.821310    0.649250   3.8278   80.89 -0.2787 -0.0747  0.2040  1580.9539  0.074218 -398.294793 -398.285662 -398.284718 -398.330056  30.813 -1391.896538 -1396.833779 -1403.351715 -1311.259749
48193    gdb_48194                O=CC(C#N)C#CC#C       2.67492    0.830150    0.653560   3.2190   83.21 -0.2700 -0.0732  0.1969  1580.8444  0.074041 -398.299653 -398.290501 -398.289556 -398.334864  31.043 -1394.946232 -1399.870295 -1406.387604 -1314.276812
48194    gdb_48195                O=CC(C#N)C#CC#N       2.67503    0.825940    0.650790   2.0291   75.52 -0.3020 -0.0944  0.2077  1554.0661  0.063699 -414.395240 -414.386434 -414.385490 -414.430367  28.910 -1306.323763 -1310.575764 -1316.500704 -1231.979007
48195    gdb_48196              O=CC(C#C)C(=O)C#C       2.23648    1.325850    0.919030   4.1044   72.18 -0.2597 -0.0800  0.1797  1211.5456  0.083688 -419.364243 -419.354709 -419.353765 -419.400051  32.521 -1447.405357 -1452.978264 -1460.089196 -1360.477163
48196    gdb_48197                O=CC(C#C)C1CCC1       2.08133    1.320530    0.851300   2.3814   82.66 -0.2490 -0.0303  0.2187  1349.3974  0.156933 -385.852509 -385.843005 -385.842061 -385.887874  34.227 -1889.444659 -1900.368336 -1911.037244 -1762.381617
48197    gdb_48198                O=CC(C#C)C1CCO1       2.18152    1.402040    1.013140   3.1876   74.28 -0.2498 -0.0344  0.2154  1198.4582  0.133125 -421.774035 -421.764727 -421.763783 -421.809733  32.390 -1703.868285 -1713.137221 -1722.620137 -1590.129141
48198    gdb_48199                O=CC(C#C)C1COC1       2.07085    1.396500    0.887400   2.8169   74.73 -0.2516 -0.0409  0.2108  1267.5080  0.133238 -421.768893 -421.759585 -421.758641 -421.804425  32.311 -1700.641634 -1709.910569 -1719.393485 -1586.798324
48199    gdb_48200                O=CC(C#C)N1CCC1       2.38104    1.228120    0.955740   3.2766   79.06 -0.2299 -0.0319  0.1980  1272.0134  0.145268 -401.884586 -401.875206 -401.874262 -401.919773  33.274 -1760.969094 -1771.081402 -1781.157314 -1640.171729
48200    gdb_48201                O=CC(C#N)C1CCC1       2.07963    1.338340    0.857440   3.1159   77.47 -0.2735 -0.0507  0.2228  1318.6083  0.146633 -401.958622 -401.949476 -401.948532 -401.993761  32.199 -1807.427350 -1817.686495 -1827.762407 -1686.599865
48201    gdb_48202                O=CC(C#N)C1CCO1       2.19559    1.424870    1.026120   3.0047   69.30 -0.2706 -0.0542  0.2165  1167.6070  0.122704 -437.879973 -437.870977 -437.870032 -437.915541  30.419 -1621.741162 -1630.316700 -1639.205993 -1514.297816
48202    gdb_48203                O=CC(C#N)C1COC1       2.07229    1.421820    0.899210   1.8798   69.68 -0.2665 -0.0615  0.2050  1233.0094  0.122875 -437.873718 -437.864794 -437.863850 -437.908798  30.327 -1617.816093 -1626.436812 -1635.326732 -1510.066523
48203    gdb_48204                O=CC(C#N)N1CCC1       2.64844    1.226260    1.001190   4.6756   73.33 -0.2529 -0.0486  0.2043  1214.0112  0.134917 -417.992441 -417.983502 -417.982558 -418.027097  31.171 -1680.044906 -1689.544765 -1699.027681 -1565.291708
48204    gdb_48205               C1CC1C(C=O)C2CC2       1.94262    1.368570    0.878470   2.7862   83.19 -0.2381 -0.0152  0.2229  1366.0434  0.181016 -387.069953 -387.060361 -387.059417 -387.105882  34.760 -2025.550106 -2038.195668 -2050.050568 -1885.470017
48205    gdb_48206               O=CC(C1CC1)C1CN1       1.92990    1.393960    0.885010   1.4933   79.90 -0.2388 -0.0238  0.2150  1336.2162  0.169961 -403.108837 -403.099426 -403.098482 -403.144590  33.721 -1901.345995 -1913.215955 -1924.477859 -1767.532838
48206    gdb_48207               O=CC(C1CC1)C1CO1       2.02215    1.426890    0.901810   1.6759   75.91 -0.2494 -0.0268  0.2226  1294.1832  0.157271 -422.992522 -422.983327 -422.982383 -423.027645  32.831 -1840.628224 -1851.745174 -1862.414082 -1713.157301
48207    gdb_48208               O=CC(C1CC1)N1CC1       2.00491    1.454490    0.917500   2.5303   80.16 -0.2434 -0.0219  0.2215  1299.1145  0.169225 -403.104571 -403.095244 -403.094300 -403.139742  33.756 -1898.669042 -1910.591713 -1921.853617 -1764.490675
48208    gdb_48209               O=CC(C1CN1)C1CN1       2.55024    1.186170    0.904770   1.4931   76.03 -0.2516 -0.0455  0.2061  1306.9475  0.158891 -419.145201 -419.136052 -419.135108 -419.180341  32.632 -1775.560561 -1786.705748 -1797.374656 -1647.740115
48209    gdb_48210               O=CC(C1CN1)C1CO1       2.67671    1.243940    0.976990   3.1753   72.86 -0.2410 -0.0486  0.1924  1227.8072  0.146455 -439.030381 -439.021424 -439.020480 -439.065049  31.688 -1715.780916 -1726.158032 -1736.233944 -1594.401850
48210    gdb_48211               O=CC(C1CN1)N1CC1       2.16311    1.405680    0.924800   3.5158   76.41 -0.2483 -0.0327  0.2156  1269.5030  0.158050 -419.143651 -419.134510 -419.133565 -419.178623  32.718 -1774.587922 -1785.738129 -1796.406410 -1646.662055
48211    gdb_48212               O=CC(C1CO1)C1CO1       2.22697    1.322550    0.916000   0.6423   68.88 -0.2535 -0.0390  0.2144  1255.6964  0.133301 -458.911192 -458.902182 -458.901238 -458.946667  31.155 -1653.259684 -1662.714990 -1672.197906 -1539.124582
48212    gdb_48213               O=CC(C1CO1)N1CC1       2.02025    1.458140    0.920460   3.8033   72.95 -0.2514 -0.0298  0.2215  1259.5903  0.145220 -439.023372 -439.014251 -439.013307 -439.058754  32.012 -1711.382705 -1721.656910 -1731.732822 -1590.451681
48213    gdb_48214               C1CC1N(C=O)C2CC2       1.86063    1.640130    0.978300   3.7954   80.84 -0.2277  0.0268  0.2546  1249.8045  0.171085 -403.133725 -403.124802 -403.123857 -403.169010  33.248 -1916.963439 -1929.139624 -1940.400900 -1782.856608
48214    gdb_48215              C#CC(C=O)(C=O)C#C       1.65332    1.545340    1.348060   3.2016   71.97 -0.2594 -0.0566  0.2028  1076.4859  0.082873 -419.352828 -419.343128 -419.342183 -419.387987  33.278 -1440.242342 -1445.711083 -1452.821387 -1352.906894
48215    gdb_48216              C#CC(C=O)(C=O)C#N       1.66716    1.569970    1.341300   4.6978   66.74 -0.2818 -0.0775  0.2042  1053.3731  0.072423 -435.454603 -435.445231 -435.444286 -435.489649  31.300 -1355.502899 -1360.288282 -1366.805591 -1274.473917
48216    gdb_48217            C(=O)C(C=O)(C#N)C#N       1.86964    1.446060    1.318040   2.7008   62.21 -0.3119 -0.1159  0.1961  1035.8077  0.061654 -451.553321 -451.544187 -451.543242 -451.588727  29.521 -1268.845161 -1272.890711 -1278.815024 -1194.419456
48217    gdb_48218              C#CC(C=O)(C=O)C=O       1.71033    1.436230    1.435880   4.0878   66.06 -0.2704 -0.0597  0.2107  1059.6709  0.082908 -456.534296 -456.524574 -456.523630 -456.569987  32.158 -1417.439292 -1422.893600 -1430.004532 -1330.181656
48218    gdb_48219            C(=O)C(C=O)(C=O)C#N       1.74522    1.439400    1.439030   0.4838   60.76 -0.2959 -0.0815  0.2143  1033.9171  0.072424 -472.634269 -472.624887 -472.623943 -472.669699  30.225 -1331.569078 -1336.347559 -1342.865495 -1250.525036
48219    gdb_48220            C(=O)C(C=O)(C=O)C=O       1.58791    1.587890    1.370500   0.0037   60.71 -0.2827 -0.0881  0.1946  1053.8258  0.083058 -493.711758 -493.702034 -493.701090 -493.748858  30.849 -1392.122441 -1397.574867 -1404.685799 -1305.492941
48220    gdb_48221                C#CC#CC(C=O)C=O       3.08691    0.749730    0.619430   3.3899   84.49 -0.2544 -0.0741  0.1802  1665.3670  0.084218 -419.376861 -419.367268 -419.366324 -419.413304  32.048 -1455.323265 -1460.859150 -1467.970082 -1368.793539
48221    gdb_48222              C#CC(=N)N(C=O)C=O       2.65112    1.283820    0.929730   3.4768   69.99 -0.2706 -0.0745  0.1961  1179.8208  0.086214 -452.733151 -452.724276 -452.723332 -452.767473  30.626 -1381.347484 -1387.332665 -1394.443597 -1292.870598
48222    gdb_48223            C(=O)N(C=O)C(=N)C#N       2.69828    1.290800    0.921570   2.4422   64.69 -0.2896 -0.1005  0.1890  1158.1336  0.075480 -468.830374 -468.821769 -468.820825 -468.864603  28.878 -1293.751621 -1299.017049 -1305.534985 -1211.593750
48223    gdb_48224              C#CC(=N)N(C=N)C=N       2.64235    1.351320    0.957860   1.9757   80.35 -0.2476 -0.0497  0.1979  1188.6456  0.112012 -412.951174 -412.942149 -412.941205 -412.985374  32.178 -1493.617002 -1501.285162 -1509.582086 -1391.588431
48224    gdb_48225            C(=N)N(C=N)C(=N)C#N       2.72297    1.358250    0.958080   3.0763   75.06 -0.2671 -0.0727  0.1944  1160.6603  0.101477 -429.052984 -429.044292 -429.043347 -429.086985  30.285 -1408.899522 -1415.887462 -1423.590763 -1313.123451
48225    gdb_48226              C#CC(=O)N(C=N)C=N       2.70599    1.373470    0.933010   1.9953   75.68 -0.2637 -0.0628  0.2009  1177.2639  0.099440 -432.847015 -432.838024 -432.837080 -432.881459  31.341 -1440.527231 -1447.328173 -1455.032101 -1345.389336
48226    gdb_48227            C(=N)N(C=N)C(=O)C#N       2.76174    1.377460    0.942800   4.5273   70.14 -0.2874 -0.0869  0.2005  1147.0006  0.088855 -448.946737 -448.938088 -448.937144 -448.980854  29.517 -1354.499512 -1360.625882 -1367.736814 -1265.533796
48227    gdb_48228              C#CC(=N)N(C=N)C=O       2.74333    1.366130    0.940760   2.5934   75.16 -0.2589 -0.0589  0.2000  1171.7892  0.099431 -432.849196 -432.840241 -432.839296 -432.883654  31.301 -1441.895828 -1448.719361 -1456.422661 -1346.766718
48228    gdb_48229            C(=N)N(C=O)C(=N)C#N       2.83333    1.371130    0.936420   4.4261   69.90 -0.2818 -0.0836  0.1982  1147.2710  0.088864 -448.949097 -448.940441 -448.939497 -448.983653  29.426 -1355.980433 -1362.102411 -1369.213343 -1267.290194
48229    gdb_48230              C#CC(=O)N(C=N)C=O       2.79160    1.379790    0.923390   0.8235   70.58 -0.2668 -0.0734  0.1934  1160.1416  0.086795 -452.744615 -452.735663 -452.734719 -452.779498  30.515 -1388.541248 -1394.478110 -1401.589042 -1300.416394
48230    gdb_48231            C(=N)N(C=O)C(=O)C#N       2.84472    1.382100    0.930180   4.9441   65.12 -0.2927 -0.0998  0.1929  1132.9086  0.076206 -468.841991 -468.833383 -468.832439 -468.876480  28.702 -1301.041393 -1306.304938 -1312.822874 -1219.046674
48231    gdb_48232              C#CC(=O)N(C=O)C=O       2.78198    1.378100    0.921580   1.4482   64.99 -0.2769 -0.0851  0.1919  1140.5352  0.074198 -472.639595 -472.630779 -472.629835 -472.675766  29.638 -1334.911191 -1340.044842 -1346.562778 -1254.332133
48232    gdb_48233            C(=O)N(C=O)C(=O)C#N       2.83563    1.378240    0.927460   2.7895   59.72 -0.3031 -0.1126  0.1905  1114.4008  0.063558 -488.735374 -488.726898 -488.725954 -488.770009  27.885 -1246.409204 -1250.867028 -1256.791968 -1171.243666
48233    gdb_48234            C(=O)C(=N)N(C=O)C=O       2.42427    1.413400    0.975220   4.0265   63.93 -0.2733 -0.1098  0.1635  1133.3189  0.086575 -489.911799 -489.903094 -489.902149 -489.946058  29.434 -1356.774859 -1362.866089 -1369.976394 -1268.002416
48234    gdb_48235            C(=O)C(=N)N(C=N)C=N       2.83072    1.256560    0.912650   2.8708   74.17 -0.2556 -0.0743  0.1813  1214.6717  0.112553 -450.133122 -450.124363 -450.123419 -450.167135  30.815 -1471.115157 -1478.949607 -1487.246531 -1368.713218
48235    gdb_48236            C(=O)C(=O)N(C=N)C=N       2.04729    1.625420    0.965370   2.5610   69.32 -0.2600 -0.1010  0.1590  1154.4175  0.099226 -470.016014 -470.006984 -470.006040 -470.050955  30.488 -1409.899771 -1416.675614 -1424.379542 -1314.817725
48236    gdb_48237            C(=O)C(=N)N(C=N)C=O       2.85636    1.261780    0.908550   3.2341   68.51 -0.2726 -0.0866  0.1860  1198.6204  0.099897 -470.028947 -470.020222 -470.019278 -470.063192  29.981 -1418.015345 -1424.982578 -1432.686506 -1322.496553
48237    gdb_48238            C(=O)C(=O)N(C=N)C=O       2.03987    1.669730    0.966970   3.7297   64.23 -0.2652 -0.1118  0.1534  1128.2609  0.086645 -489.912403 -489.903570 -489.902626 -489.946958  29.632 -1357.153875 -1363.164784 -1370.275716 -1268.567174
48238    gdb_48239            C(=O)C(=O)N(C=O)C=O       2.00122    1.668640    0.984180   2.3144   58.95 -0.2772 -0.1232  0.1540  1106.3001  0.074069 -509.808232 -509.799511 -509.798566 -509.842640  28.812 -1304.056573 -1309.249210 -1315.766519 -1222.115193
48239    gdb_48240              C1CC(C1)N(C=N)C=O       2.36561    1.222420    0.924800   4.0496   79.83 -0.2494 -0.0228  0.2266  1309.3695  0.160266 -419.221518 -419.212675 -419.211731 -419.255771  32.216 -1823.450165 -1834.787370 -1845.456278 -1695.073119
48240    gdb_48241              C1C(CO1)N(C=N)C=O       3.13585    1.145620    0.956900   4.2811   71.76 -0.2486 -0.0336  0.2150  1231.2938  0.136346 -455.135198 -455.126552 -455.125608 -455.169310  30.501 -1632.950355 -1642.633447 -1652.116363 -1517.599769
48241    gdb_48242              C1CC(C1)C(C=O)C=O       1.94563    1.338030    0.851620   2.9163   77.95 -0.2509 -0.0502  0.2007  1347.8191  0.156988 -423.028143 -423.018700 -423.017755 -423.063918  33.040 -1862.980722 -1873.942049 -1884.610330 -1735.918935
48242    gdb_48243                O=CC(C=O)C1CCO1       2.18008    1.375760    1.000260   1.5111   69.17 -0.2543 -0.0542  0.2001  1200.1981  0.133084 -458.949459 -458.940188 -458.939244 -458.985931  31.297 -1677.272571 -1686.564097 -1696.047013 -1563.763096
48243    gdb_48244              C1C(CO1)C(C=O)C=O       1.88939    1.460640    0.897140   2.9617   70.00 -0.2593 -0.0590  0.2004  1257.0016  0.133114 -458.943699 -458.934415 -458.933470 -458.979704  31.220 -1673.658119 -1682.941487 -1692.423776 -1559.855597
48244    gdb_48245              C1CN(C1)C(C=O)C=O       2.62296    1.178810    0.853590   4.3434   73.67 -0.2404 -0.0419  0.1985  1323.8213  0.144755 -439.061205 -439.051769 -439.050825 -439.097241  32.208 -1735.123253 -1745.199793 -1755.275705 -1614.602620
48245    gdb_48246              C1CC(C1)N(C=O)C=O       2.39536    1.212270    0.923560   3.4533   74.65 -0.2632 -0.0386  0.2247  1290.4070  0.147879 -439.120516 -439.111882 -439.110938 -439.154487  31.224 -1772.341440 -1782.921241 -1792.997153 -1650.525000
48246    gdb_48247              C1C(CO1)N(C=O)C=O       2.37663    1.313710    0.965250   1.9065   66.90 -0.2691 -0.0464  0.2227  1198.4220  0.123993 -475.035388 -475.026992 -475.026048 -475.069335  29.366 -1582.589621 -1591.541037 -1600.430957 -1473.873059
48247    gdb_48248                O=CC(CC#C)C1CC1       2.51365    1.063700    0.808370   2.7752   82.21 -0.2450 -0.0219  0.2230  1427.6278  0.156073 -385.849995 -385.840114 -385.839170 -385.885958  35.285 -1887.867102 -1898.554207 -1909.223115 -1761.179310
48248    gdb_48249                O=CC(CC#C)C1CN1       2.52194    1.070280    0.812070   1.3013   78.62 -0.2463 -0.0313  0.2151  1398.8121  0.144947 -401.888502 -401.878766 -401.877821 -401.924478  34.270 -1763.426419 -1773.315334 -1783.390618 -1643.124159
48249    gdb_48250                O=CC(CC#C)C1CO1       2.42193    1.101490    0.814050   1.1903   74.61 -0.2530 -0.0323  0.2207  1376.9879  0.132319 -421.772133 -421.762590 -421.761646 -421.807646  33.399 -1702.674763 -1711.796234 -1721.279150 -1588.819530
48250    gdb_48251                O=CC(CC#C)N1CC1       1.84351    1.474560    0.862400   2.7237   78.37 -0.2470 -0.0332  0.2138  1312.7207  0.144252 -401.884677 -401.875114 -401.874169 -401.919868  34.253 -1761.026197 -1771.023671 -1781.098955 -1640.231342
48251    gdb_48252                O=CC(CC#N)C1CC1       2.46822    1.068210    0.806530   5.3657   77.27 -0.2600 -0.0376  0.2224  1404.1147  0.145819 -401.956685 -401.947185 -401.946241 -401.992422  33.203 -1806.211865 -1816.248872 -1826.324784 -1685.759630
48252    gdb_48253                O=CC(CC#N)C1CN1       2.47547    1.074900    0.810240   3.6288   73.72 -0.2604 -0.0472  0.2132  1375.6874  0.134617 -417.994538 -417.985160 -417.984216 -418.030393  32.227 -1681.360792 -1690.585175 -1700.068091 -1567.359977
48253    gdb_48254                O=CC(CC#N)C1CO1       2.40810    1.111050    0.816090   2.6040   69.56 -0.2708 -0.0476  0.2232  1346.5868  0.122016 -437.878688 -437.869508 -437.868564 -437.914059  31.324 -1620.934813 -1629.394889 -1638.284809 -1513.367848
48254    gdb_48255                O=CC(CC#N)N1CC1       1.85724    1.493900    0.870180   3.3361   73.40 -0.2601 -0.0472  0.2129  1278.8931  0.134001 -417.993192 -417.984004 -417.983060 -418.028188  32.137 -1680.516165 -1689.859774 -1699.342690 -1565.976320
48255    gdb_48256                C#CCN(C=O)C1CC1       1.92022    1.428410    0.949430   3.4794   79.52 -0.2363  0.0178  0.2541  1266.8754  0.145968 -401.910226 -401.900925 -401.899981 -401.945221  33.796 -1777.058425 -1787.220306 -1797.296218 -1656.140578
48256    gdb_48257                C1CC1N(CC#N)C=O       1.94742    1.429870    0.949320   3.4971   74.66 -0.2542 -0.0005  0.2537  1240.7523  0.135588 -418.015273 -418.006332 -418.005388 -418.050021  31.797 -1694.372191 -1703.870795 -1713.353711 -1579.676724
48257    gdb_48258               C(C#N)N(CC#N)C=N       1.71029    1.407430    0.877700   3.7067   72.89 -0.2647 -0.0093  0.2554  1288.5784  0.112378 -413.000835 -412.991596 -412.990652 -413.036584  31.323 -1524.779727 -1532.313600 -1540.610524 -1423.723167
48258    gdb_48259                 C#CCC(CC#C)C=O       3.25356    0.913650    0.759590   2.7509   80.60 -0.2521 -0.0266  0.2255  1461.7429  0.130988 -384.627595 -384.617348 -384.616404 -384.663931  35.868 -1748.651720 -1757.332052 -1766.814968 -1635.568951
48259    gdb_48260                 O=CC(CC#C)CC#N       3.24534    0.910420    0.757810   5.2317   75.57 -0.2668 -0.0420  0.2248  1438.5540  0.120726 -400.733299 -400.723416 -400.722472 -400.769560  33.766 -1666.377760 -1674.397325 -1683.287245 -1559.625301
48260    gdb_48261               C(C#N)C(CC#N)C=O       3.23969    0.906610    0.755090   5.6660   70.55 -0.2823 -0.0578  0.2245  1416.6923  0.110410 -416.837463 -416.827932 -416.826988 -416.873658  31.729 -1583.137436 -1590.488704 -1598.785628 -1482.720936
48261    gdb_48262                 C#CCN(CC#C)C=O       1.70402    1.390300    0.869490   3.2707   77.93 -0.2586  0.0132  0.2718  1324.0309  0.121038 -400.692781 -400.683075 -400.682131 -400.728492  34.209 -1640.952350 -1649.082984 -1657.972904 -1533.854762
48262    gdb_48263                 C#CCN(CC#N)C=O       1.73342    1.386550    0.876540   4.0301   72.90 -0.2791 -0.0033  0.2758  1293.7251  0.110757 -416.798365 -416.789048 -416.788104 -416.833822  32.114 -1558.603089 -1566.088644 -1574.385568 -1457.723487
48263    gdb_48264               C(C#N)N(CC#N)C=O       1.74120    1.391860    0.877190   2.2613   68.05 -0.2965 -0.0211  0.2754  1267.7957  0.100178 -432.901427 -432.892416 -432.891472 -432.936780  30.221 -1474.671250 -1481.459643 -1489.163571 -1380.103762
48264    gdb_48265                O=CC(CC1CC1)C#C       2.61999    1.033170    0.790830   2.3514   82.70 -0.2490 -0.0288  0.2202  1446.6285  0.156294 -385.848910 -385.839114 -385.838170 -385.884617  35.179 -1887.186254 -1897.926698 -1908.595606 -1760.337820
48265    gdb_48266                O=CC(CC1CC1)C#N       2.20711    1.071980    0.793140   2.6159   76.98 -0.2776 -0.0507  0.2269  1441.2823  0.145933 -401.956776 -401.947356 -401.946412 -401.992439  33.040 -1806.268969 -1816.356176 -1826.432088 -1685.770298
48266    gdb_48267                O=CC(CC1CN1)C#N       2.41267    1.115870    0.808100   2.5575   73.27 -0.2540 -0.0564  0.1976  1373.6348  0.134781 -417.995007 -417.985779 -417.984835 -418.030384  32.026 -1681.655094 -1690.973603 -1700.456519 -1567.354330
48267    gdb_48268                O=CC(CC1CO1)C#C       2.45314    1.044730    0.800780   3.1748   75.74 -0.2565 -0.0370  0.2195  1411.1886  0.132237 -421.770599 -421.760990 -421.760046 -421.806575  33.462 -1701.712164 -1710.792219 -1720.275135 -1588.147468
48268    gdb_48269                O=CC(CC1CO1)C#N       2.42532    1.119060    0.807790   3.7369   70.00 -0.2811 -0.0549  0.2262  1357.6021  0.121906 -437.876042 -437.866878 -437.865933 -437.911562  31.286 -1619.274424 -1627.744541 -1636.633833 -1511.800958
48269    gdb_48270                O=CC(CN1CC1)C#C       2.62730    1.086510    0.816230   2.9733   79.89 -0.2444 -0.0317  0.2128  1389.0779  0.144504 -401.881740 -401.872147 -401.871203 -401.917189  34.091 -1759.183203 -1769.161852 -1779.237764 -1638.550246
48270    gdb_48271                O=CC(CN1CC1)C#N       2.24811    1.120250    0.822940   3.6202   74.22 -0.2523 -0.0528  0.1996  1382.0921  0.134179 -417.988091 -417.978851 -417.977907 -418.023545  31.961 -1677.315242 -1686.626220 -1696.109136 -1563.062796
48271    gdb_48272                O=CC(NC1CC1)C#C       2.91809    1.055270    0.848860   1.5218   79.49 -0.2218 -0.0370  0.1849  1369.4584  0.144782 -401.884560 -401.874944 -401.874000 -401.920099  34.641 -1760.952779 -1770.916994 -1780.992906 -1640.376297
48272    gdb_48273                O=CC(NC1CC1)C#N       2.23125    1.143820    0.835520   3.3482   73.93 -0.2432 -0.0578  0.1854  1369.7443  0.134177 -417.991384 -417.982146 -417.981202 -418.026847  32.593 -1679.381629 -1688.693862 -1698.176778 -1565.134830
48273    gdb_48274                O=CC(OC1CC1)C#C       2.51740    1.048350    0.820830   2.6948   76.00 -0.2554 -0.0394  0.2160  1404.2327  0.131738 -421.761699 -421.752105 -421.751161 -421.797517  33.776 -1696.127334 -1705.216802 -1714.699718 -1582.463491
48274    gdb_48275                O=CC(OC1CC1)C#N       2.90659    1.057070    0.818970   3.8576   70.40 -0.2793 -0.0594  0.2199  1356.6186  0.121080 -437.864677 -437.855333 -437.854389 -437.900930  31.899 -1612.142785 -1620.499949 -1629.389869 -1505.129282
48275    gdb_48276                C1CC1CN(C=N)C=O       2.68645    1.081780    0.869390   3.8153   79.29 -0.2505 -0.0236  0.2269  1370.5591  0.159473 -419.219257 -419.209998 -419.209054 -419.254267  33.177 -1822.031367 -1833.107529 -1843.776437 -1694.129345
48276    gdb_48277                N=CN(CC1CN1)C=O       2.41130    1.138820    0.845490   4.1270   76.03 -0.2534 -0.0283  0.2250  1362.3283  0.148004 -435.256863 -435.247664 -435.246720 -435.292471  32.277 -1697.025299 -1707.249931 -1717.325843 -1575.875902
48277    gdb_48278                N=CN(CC1CO1)C=O       2.43927    1.158560    0.833600   3.4069   72.58 -0.2539 -0.0238  0.2301  1343.8756  0.135393 -455.141432 -455.132365 -455.131421 -455.176631  31.505 -1636.862247 -1646.281157 -1655.764073 -1522.193762
48278    gdb_48279                C1CC1CC(C=O)C=O       2.32400    1.037640    0.759670   2.0490   77.33 -0.2574 -0.0558  0.2016  1480.9028  0.156322 -423.027515 -423.017835 -423.016891 -423.063665  33.849 -1862.586647 -1873.399254 -1884.068162 -1735.760175
48279    gdb_48280                O=CC(CC1CO1)C=O       2.72876    0.974940    0.797700   2.4880   70.00 -0.2586 -0.0506  0.2080  1414.2971  0.132254 -458.950954 -458.941494 -458.940550 -458.986854  32.167 -1678.210697 -1687.383624 -1696.866540 -1564.342286
48280    gdb_48281                C1CN1CC(C=O)C=O       2.36372    1.045810    0.795440   2.6741   74.66 -0.2475 -0.0501  0.1974  1431.1154  0.144580 -439.062527 -439.053010 -439.052066 -439.098454  32.807 -1735.952820 -1745.978532 -1756.054444 -1615.363788
48281    gdb_48282                C1CC1NC(C=O)C=O       2.45909    1.029080    0.808590   2.0831   74.31 -0.2316 -0.0541  0.1776  1425.6521  0.144774 -439.068568 -439.059121 -439.058176 -439.104352  33.275 -1739.743602 -1749.813239 -1759.888524 -1619.064836
48282    gdb_48283                C1CC1OC(C=O)C=O       3.04811    0.995470    0.788590   4.0423   70.76 -0.2516 -0.0525  0.1991  1408.5359  0.131258 -458.939672 -458.930056 -458.929112 -458.976291  32.807 -1671.131141 -1680.206176 -1689.689092 -1557.713909
48283    gdb_48284                C1CC1CN(C=O)C=O       3.15192    0.947580    0.804750   5.9121   74.79 -0.2505 -0.0353  0.2152  1429.6240  0.146188 -439.106806 -439.097514 -439.096570 -439.142328  32.517 -1763.738291 -1773.905192 -1783.981104 -1642.895118
48284    gdb_48285                O=CN(CC1CN1)C=O       3.21168    0.953420    0.809480   6.1217   71.59 -0.2564 -0.0416  0.2149  1399.3272  0.134868 -455.144183 -455.135042 -455.134098 -455.179623  31.553 -1638.588524 -1647.960998 -1657.443914 -1524.071269
48285    gdb_48286                O=CN(CC1CO1)C=O       3.34645    0.974280    0.813110   6.7155   68.00 -0.2518 -0.0374  0.2143  1364.6479  0.122207 -475.027410 -475.018380 -475.017436 -475.062565  30.822 -1577.583354 -1586.136929 -1595.026849 -1469.624823
48286    gdb_48287                 O=CC(CCC#C)C#C       2.54238    0.871620    0.677340   2.0598   81.82 -0.2583 -0.0387  0.2197  1597.1593  0.131266 -384.628763 -384.618523 -384.617579 -384.665196  35.837 -1749.384650 -1758.069375 -1767.552291 -1636.362749
48287    gdb_48288                 O=CC(CCC#C)C#N       2.40581    0.881880    0.674480   2.2243   76.91 -0.2752 -0.0579  0.2173  1580.2390  0.120985 -400.734303 -400.724402 -400.723458 -400.770687  33.746 -1667.007779 -1675.016049 -1683.905969 -1560.332504
48288    gdb_48289                 O=CC(CCC#N)C#C       2.56365    0.880750    0.684150   3.9804   76.37 -0.2714 -0.0522  0.2192  1552.5791  0.121032 -400.736332 -400.726469 -400.725525 -400.772524  33.724 -1668.280995 -1676.313110 -1685.203030 -1561.485238
48289    gdb_48290                 O=CC(CCC#N)C#N       2.36564    0.919650    0.693020   3.9121   70.76 -0.2965 -0.0669  0.2296  1515.0754  0.110707 -416.841557 -416.832117 -416.831172 -416.877372  31.576 -1585.706458 -1593.114829 -1601.411126 -1485.051504
48290    gdb_48291                 O=CC(NCC#C)C#C       2.83857    0.903080    0.738750   1.7027   78.63 -0.2365 -0.0400  0.1965  1495.8014  0.119850 -400.661579 -400.651567 -400.650622 -400.697452  35.073 -1621.372814 -1629.311431 -1638.200723 -1514.376882
48291    gdb_48292                 O=CC(NCC#C)C#N       2.12831    1.111730    0.881050   3.0481   72.14 -0.2710 -0.0617  0.2093  1325.3508  0.109739 -416.765726 -416.756010 -416.755066 -416.802460  32.943 -1538.121823 -1545.357002 -1553.653926 -1438.043550
48292    gdb_48293                 O=CC(NCC#N)C#C       2.81369    0.908100    0.732210   4.9506   73.38 -0.2542 -0.0525  0.2017  1469.8529  0.109632 -416.768074 -416.758452 -416.757508 -416.803735  32.965 -1539.595214 -1546.889379 -1555.186303 -1438.843624
48293    gdb_48294                 O=CC(NCC#N)C#N       2.57543    0.900250    0.696250   2.1935   68.55 -0.2898 -0.0770  0.2128  1495.3042  0.099088 -432.867745 -432.858303 -432.857359 -432.904125  31.063 -1453.535492 -1460.053428 -1467.757356 -1359.612455
48294    gdb_48295                 O=CC(OCC#C)C#C       2.61310    0.923020    0.713000   1.2606   76.25 -0.2546 -0.0503  0.2043  1508.3861  0.106752 -420.533951 -420.523904 -420.522960 -420.570596  34.273 -1553.556034 -1560.584135 -1568.881059 -1453.782103
48295    gdb_48296                 O=CC(OCC#C)C#N       3.18605    0.860570    0.704020   4.3923   69.77 -0.2857 -0.0590  0.2266  1500.1262  0.096202 -436.638929 -436.629226 -436.628282 -436.675176  32.276 -1470.826503 -1477.181286 -1484.885214 -1377.180197
48296    gdb_48297                 O=CC(OCC#N)C#C       2.31058    1.062660    0.869540   4.2693   68.87 -0.2712 -0.0534  0.2177  1320.0203  0.096774 -436.642045 -436.632483 -436.631539 -436.678139  32.085 -1472.781821 -1479.225083 -1486.929011 -1379.039506
48297    gdb_48298                 O=CC(OCC#N)C#N       3.18582    0.862610    0.704250   2.9778   64.57 -0.3002 -0.0714  0.2288  1468.0382  0.085829 -452.741402 -452.732039 -452.731095 -452.777576  30.285 -1386.525061 -1392.204018 -1399.314950 -1299.210321
48298    gdb_48299                 C#CCCN(C=N)C=O       2.99312    0.876480    0.713280   3.6085   78.63 -0.2557 -0.0297  0.2260  1535.1652  0.134394 -417.998559 -417.988848 -417.987904 -418.034254  33.847 -1683.884006 -1692.899428 -1702.382344 -1569.782789
48299    gdb_48300               C(CN(C=N)C=O)C#N       3.04388    0.874370    0.713890   4.2955   73.45 -0.2709 -0.0416  0.2293  1502.0938  0.124043 -434.105522 -434.096173 -434.095229 -434.141028  31.804 -1602.400080 -1610.753480 -1619.643400 -1494.557638
48300    gdb_48301                 C#CCCC(C=O)C=O       2.39697    0.850960    0.662030   2.4838   77.32 -0.2585 -0.0610  0.1976  1622.5230  0.131150 -421.803989 -421.793716 -421.792771 -421.841271  34.697 -1722.664690 -1731.328079 -1740.810367 -1609.919520
48301    gdb_48302               C(CC(C=O)C=O)C#N       3.18345    0.793690    0.665300   3.0359   70.93 -0.2734 -0.0670  0.2064  1581.3820  0.121015 -437.915263 -437.905545 -437.904601 -437.951381  32.458 -1643.885955 -1652.008431 -1660.898351 -1536.787739
48302    gdb_48303                 C#CCNC(C=O)C=O       3.06437    0.831480    0.695310   1.5794   73.05 -0.2445 -0.0544  0.1900  1552.8009  0.119811 -437.843437 -437.833389 -437.832444 -437.880710  33.852 -1598.814493 -1606.729892 -1615.619184 -1492.441050
48303    gdb_48304               C(C#N)NC(C=O)C=O       3.09814    0.833750    0.694330   2.9991   67.85 -0.2612 -0.0658  0.1954  1519.1734  0.109539 -453.949168 -453.939533 -453.938589 -453.985505  31.840 -1516.557476 -1523.842856 -1532.139780 -1415.974058
48304    gdb_48305                 C#CCOC(C=O)C=O       3.00500    0.887070    0.715710   2.0355   69.90 -0.2548 -0.0579  0.1970  1493.5687  0.106803 -457.716933 -457.707139 -457.706194 -457.752945  33.036 -1531.703033 -1538.889266 -1547.185563 -1431.275865
48305    gdb_48306               C(C#N)OC(C=O)C=O       2.35762    1.095930    0.880580   1.8123   63.68 -0.2705 -0.0666  0.2039  1287.0707  0.096832 -473.823771 -473.814481 -473.813537 -473.859263  30.882 -1450.140669 -1456.753986 -1464.457914 -1355.764570
48306    gdb_48307                 C#CCCN(C=O)C=O       3.83895    0.763680    0.669930   5.2274   74.04 -0.2574 -0.0421  0.2153  1596.1132  0.121274 -437.886095 -437.876437 -437.875493 -437.921795  33.079 -1625.582772 -1633.742899 -1642.632819 -1518.222257
48307    gdb_48308               C(CN(C=O)C=O)C#N       3.83880    0.761700    0.668320   1.6694   68.92 -0.2694 -0.0540  0.2153  1565.5386  0.110845 -453.991265 -453.981933 -453.980989 -454.026868  31.109 -1542.973722 -1550.449237 -1558.746161 -1441.929713
48308    gdb_48309              O=CC1(C#C)C2CC1C2       2.15742    1.942810    1.184680   2.3301   79.92 -0.2492 -0.0344  0.2149  1044.9399  0.134701 -384.605712 -384.597711 -384.596766 -384.638221  30.892 -1734.919940 -1745.009658 -1754.491946 -1619.435694
48309    gdb_48310              O=CC1(C#C)C2CC1O2       2.17119    1.968510    1.179960   1.2013   72.56 -0.2492 -0.0464  0.2027  1013.6804  0.109685 -420.514368 -420.506379 -420.505434 -420.547038  30.037 -1541.267526 -1549.587040 -1557.883336 -1438.999246
48310    gdb_48311              O=CC1(C#C)C2CN1C2       2.21306    1.982000    1.209980   3.4738   76.78 -0.2422 -0.0420  0.2002  1014.2805  0.122802 -400.625153 -400.617272 -400.616328 -400.657544  30.159 -1598.515172 -1607.791010 -1616.680930 -1489.334253
48311    gdb_48312              O=CC1(C#N)C2CC1C2       2.16488    1.963370    1.190610   3.3744   74.14 -0.2721 -0.0556  0.2165  1019.6715  0.124396 -400.711538 -400.703875 -400.702931 -400.743885  28.869 -1652.722537 -1662.135172 -1671.025092 -1543.514008
48312    gdb_48313              O=CC1(C#N)C2CC1N2       2.17096    1.973560    1.185020   2.1844   70.88 -0.2598 -0.0639  0.1958  1003.2187  0.112618 -416.744054 -416.736402 -416.735458 -416.776487  28.391 -1524.522448 -1533.052805 -1541.349729 -1421.745259
48313    gdb_48314              O=CC1(C#N)C2CC1O2       2.19558    1.979700    1.185200   3.3417   66.90 -0.2709 -0.0688  0.2021   988.6776  0.099304 -436.619129 -436.611469 -436.610525 -436.651653  28.053 -1458.401825 -1466.038609 -1473.742537 -1362.419303
48314    gdb_48315              O=CC1(C#N)C2CN1C2       2.17022    2.025830    1.219740   3.2469   70.83 -0.2681 -0.0694  0.1986   990.1655  0.112390 -416.729890 -416.722259 -416.721315 -416.762335  28.244 -1515.634410 -1524.177945 -1532.474869 -1412.864751
48315    gdb_48316              O=CC1(C#C)C2CCC12       2.75015    1.497530    1.138180   2.1964   80.33 -0.2452 -0.0306  0.2147  1089.7502  0.134048 -384.632331 -384.623899 -384.622955 -384.665300  31.945 -1751.623603 -1761.442863 -1770.925779 -1636.428010
48316    gdb_48317              O=CC1(C#C)C2CCN12       2.81685    1.526430    1.156770   1.5484   77.45 -0.2473 -0.0459  0.2014  1061.0914  0.122163 -400.664938 -400.656669 -400.655725 -400.697685  31.133 -1623.480617 -1632.512982 -1641.402902 -1514.523092
48317    gdb_48318              O=CC1(C#C)C2COC12       2.79368    1.531880    1.151550   3.0293   73.77 -0.2388 -0.0322  0.2066  1044.9580  0.110017 -420.545755 -420.537633 -420.536689 -420.578385  30.339 -1560.963150 -1569.199206 -1577.496130 -1458.669771
48318    gdb_48319              O=CC1(C#N)C2CCC12       2.73454    1.514060    1.144900   3.1323   74.73 -0.2662 -0.0496  0.2166  1062.4642  0.123854 -400.738374 -400.730340 -400.729396 -400.771048  29.789 -1669.562368 -1678.742197 -1687.632117 -1560.559035
48319    gdb_48320              O=CC1(C#N)C2CCN12       2.80071    1.542900    1.163370   3.6006   71.79 -0.2727 -0.0655  0.2072  1034.4335  0.111891 -416.769325 -416.761440 -416.760495 -416.801798  29.045 -1540.380228 -1548.764376 -1557.060672 -1437.628139
48320    gdb_48321              O=CC1(C#N)C2CNC12       2.70582    1.468640    1.104840   6.7444   71.08 -0.2449 -0.0385  0.2064  1075.4210  0.112488 -416.768703 -416.760772 -416.759828 -416.801382  29.171 -1539.989917 -1548.345200 -1556.642124 -1437.367095
48321    gdb_48322              O=CC1(C#N)C2COC12       2.71868    1.481710    1.106670   5.4363   67.59 -0.2640 -0.0478  0.2162  1055.0993  0.099828 -436.648337 -436.640549 -436.639605 -436.680964  28.177 -1476.730107 -1484.286571 -1491.990499 -1380.812219
48322    gdb_48323              O=CC1(C=O)C2CC1C2       2.18629    1.875360    1.187760   2.7825   73.78 -0.2455 -0.0546  0.1909  1039.5740  0.134698 -421.779047 -421.771066 -421.770122 -421.811969  29.736 -1707.013360 -1717.115000 -1726.597916 -1591.532251
48323    gdb_48324              O=CC1(C=O)C2CC1O2       2.34151    1.811740    1.164310   2.4699   65.98 -0.2510 -0.0487  0.2023  1013.1597  0.110048 -457.692353 -457.684415 -457.683471 -457.725522  28.807 -1516.278862 -1524.629752 -1532.926676 -1414.067686
48324    gdb_48325              O=CC1(C=O)C2CN1C2       2.19671    1.935230    1.223310   3.1039   70.39 -0.2550 -0.0716  0.1834  1007.0306  0.122595 -437.797907 -437.789934 -437.788990 -437.831008  29.126 -1570.244009 -1579.461488 -1588.351408 -1461.252598
48325    gdb_48326              O=CC1(C=O)C2CCC12       2.79503    1.459290    1.122610   3.5135   74.36 -0.2424 -0.0344  0.2080  1089.9421  0.134609 -421.813315 -421.805091 -421.804147 -421.846281  30.459 -1728.516839 -1738.465994 -1747.948910 -1613.063340
48326    gdb_48327              O=CC1(C=O)C2CCN12       2.83399    1.495390    1.143360   2.9500   70.99 -0.2500 -0.0508  0.1992  1059.8770  0.122726 -437.847163 -437.839060 -437.838116 -437.879991  29.731 -1601.152592 -1610.288495 -1619.178415 -1491.989871
48327    gdb_48328              O=CC1(C=O)C2COC12       2.26756    1.669910    1.109050   2.9716   67.20 -0.2506 -0.0396  0.2110  1061.2641  0.110476 -457.727392 -457.719342 -457.718398 -457.760381  28.976 -1538.266150 -1546.546759 -1554.843683 -1435.942022
48328    gdb_48329                C#CCC1(CCC1)C=O       2.21842    1.347420    1.056500   2.5757   81.23 -0.2488 -0.0242  0.2246  1216.2581  0.156669 -385.856103 -385.846637 -385.845693 -385.890977  34.529 -1891.699927 -1902.647449 -1913.316357 -1764.328777
48329    gdb_48330                O=CC1(CC#C)CCO1       2.39503    1.338510    1.048680   2.0247   74.05 -0.2417 -0.0324  0.2093  1182.2965  0.132647 -421.777329 -421.768025 -421.767081 -421.812574  32.988 -1705.935300 -1715.206745 -1724.689661 -1591.911894
48330    gdb_48331                C#CCC1(COC1)C=O       2.37465    1.310190    1.056980   2.8422   73.79 -0.2589 -0.0360  0.2230  1176.9929  0.132928 -421.771776 -421.762485 -421.761540 -421.807076  32.616 -1702.450742 -1711.730345 -1721.212634 -1588.461850
48331    gdb_48332              C1CC(C1)(CC#N)C=O       2.20665    1.350660    1.052340   4.8992   76.20 -0.2635 -0.0403  0.2231  1195.2661  0.146318 -401.962767 -401.953616 -401.952672 -401.997691  32.503 -1810.028375 -1820.284382 -1830.360294 -1689.065975
48332    gdb_48333                O=CC1(CC#N)CCN1       2.55746    1.299140    1.084650   5.2333   72.74 -0.2474 -0.0454  0.2020  1156.1930  0.135323 -418.006104 -417.997226 -417.996281 -418.040425  31.609 -1688.618561 -1698.156698 -1707.638987 -1573.655148
48333    gdb_48334                O=CC1(CC#N)CCO1       2.32056    1.426900    1.075230   6.0557   69.03 -0.2637 -0.0511  0.2126  1136.1485  0.122339 -437.884311 -437.875385 -437.874441 -437.919049  30.936 -1624.463296 -1633.082760 -1641.972680 -1516.499118
48334    gdb_48335              C1C(CO1)(CC#N)C=O       2.33676    1.320610    1.048020   4.0031   68.85 -0.2716 -0.0537  0.2179  1158.1244  0.122456 -437.877221 -437.868205 -437.867261 -437.912866  30.659 -1620.014257 -1628.577245 -1637.467165 -1512.619230
48335    gdb_48336             N=C1CC(N1)(C=O)C#N       2.36574    1.427100    1.046180   2.6600   70.38 -0.2644 -0.0735  0.1909  1116.4556  0.099285 -432.867015 -432.858480 -432.857535 -432.900888  30.341 -1453.077411 -1460.164497 -1467.867798 -1357.581209
48336    gdb_48337             N=C1CC(O1)(C=O)C#C       2.30699    1.471330    1.059240   2.8683   71.52 -0.2680 -0.0600  0.2080  1116.1128  0.097716 -436.648200 -436.639681 -436.638737 -436.681924  30.751 -1476.644139 -1483.741893 -1491.445821 -1381.414628
48337    gdb_48338             N=C1CC(O1)(C=O)C#N       2.28476    1.494300    1.066210   1.1770   65.95 -0.2904 -0.0826  0.2079  1090.0470  0.087200 -452.748351 -452.740154 -452.739210 -452.781937  28.829 -1390.885621 -1397.296253 -1404.407185 -1301.946888
48338    gdb_48339             C#CC1(CC(=O)C1)C=O       2.13573    1.460270    1.022200   2.8850   73.08 -0.2566 -0.0455  0.2112  1150.8482  0.108365 -420.604846 -420.595974 -420.595030 -420.639438  32.007 -1598.043285 -1605.808709 -1614.105633 -1496.981078
48339    gdb_48340             C1C(=O)CC1(C=O)C#N       2.16030    1.462230    1.028080   1.5933   67.82 -0.2749 -0.0660  0.2089  1124.8928  0.098050 -436.708915 -436.700388 -436.699444 -436.743424  29.948 -1514.743348 -1521.836082 -1529.540010 -1420.006431
48340    gdb_48341             O=CC1(CC(=O)N1)C#C       2.37197    1.426540    1.046910   3.9346   69.97 -0.2605 -0.0505  0.2101  1117.7937  0.097882 -436.672332 -436.663679 -436.662735 -436.706156  31.179 -1491.787186 -1498.800854 -1506.504782 -1396.620426
48341    gdb_48342             O=CC1(CC(=O)O1)C#C       2.30929    1.479800    1.059930   3.6852   66.11 -0.2784 -0.0663  0.2121  1094.0031  0.085709 -456.552076 -456.543736 -456.542791 -456.585680  29.712 -1428.596402 -1434.917928 -1442.028232 -1340.029154
48342    gdb_48343             O=CC1(CC(=O)O1)C#N       2.28888    1.503000    1.067300   1.6507   60.68 -0.3032 -0.0894  0.2138  1067.9603  0.075196 -472.651283 -472.643266 -472.642321 -472.684741  27.792 -1342.245516 -1347.880547 -1354.397855 -1259.964026
48343    gdb_48344             N=C1CC(O1)(C=O)C=O       2.45605    1.417480    1.057860   1.4258   65.15 -0.2661 -0.0728  0.1934  1106.3065  0.097584 -473.825050 -473.816505 -473.815561 -473.859207  29.646 -1450.943253 -1458.024064 -1465.727992 -1355.729429
48344    gdb_48345             C1C(=O)CC1(C=O)C=O       2.56493    1.272990    1.000070   1.8964   67.40 -0.2665 -0.0497  0.2168  1159.3872  0.108279 -457.782050 -457.773154 -457.772210 -457.817763  30.818 -1572.564537 -1580.314273 -1588.611197 -1471.949744
48345    gdb_48346             C1C(=O)NC1(C=O)C=O       2.57433    1.340500    1.027250   1.6290   64.18 -0.2634 -0.0639  0.1995  1118.8535  0.097879 -473.851339 -473.842673 -473.841729 -473.885770  30.015 -1467.439837 -1474.444720 -1482.148648 -1372.397951
48346    gdb_48347             C1C(=O)OC1(C=O)C=O       2.67412    1.333280    1.043300   1.4715   59.75 -0.2790 -0.0731  0.2060  1096.2183  0.085613 -493.728912 -493.720548 -493.719603 -493.762908  28.674 -1402.886731 -1409.192569 -1416.302873 -1314.309443
48347    gdb_48348               C#CC#CC1(CC1)C=O       4.35229    0.750940    0.673710   1.8184   91.70 -0.2409 -0.0372  0.2037  1600.5849  0.109559 -383.436612 -383.427540 -383.426596 -383.470895  32.771 -1629.150788 -1636.791338 -1645.088262 -1528.150705
48348    gdb_48349               C1CC1(C=O)C#CC#N       4.35626    0.748390    0.671700   3.5452   84.27 -0.2776 -0.0544  0.2233  1569.7326  0.099486 -399.536112 -399.527455 -399.526511 -399.570231  30.398 -1542.983763 -1549.995548 -1557.699476 -1448.258142
48349    gdb_48350               O=CC1(CN1)C#CC#C       4.48117    0.752520    0.675730   1.6984   87.83 -0.2478 -0.0520  0.1957  1579.1393  0.098495 -399.473155 -399.464356 -399.463411 -399.507159  31.580 -1503.477679 -1510.400358 -1518.103658 -1408.679894
48350    gdb_48351               O=CC1(CN1)C#CC#N       4.49317    0.749280    0.673330   3.7976   80.25 -0.2820 -0.0698  0.2122  1549.2245  0.088314 -415.571596 -415.563184 -415.562240 -415.605453  29.297 -1416.646121 -1422.922466 -1430.033398 -1328.133466
48351    gdb_48352               O=CC1(CO1)C#CC#C       3.12359    0.887920    0.724560   2.3655   83.23 -0.2546 -0.0532  0.2014  1474.9107  0.085213 -419.347342 -419.338552 -419.337608 -419.381520  31.071 -1436.799827 -1442.839601 -1449.950533 -1348.848793
48352    gdb_48353               O=CC1(CO1)C#CC#N       4.50640    0.751960    0.672730   2.7503   76.01 -0.2864 -0.0836  0.2028  1532.8170  0.074917 -435.442860 -435.434368 -435.433424 -435.477075  28.867 -1348.134061 -1353.471652 -1359.989588 -1266.583618
48353    gdb_48354             C#CC(=O)C1(CC1)C=O       2.45925    1.441450    0.976240   1.3405   74.49 -0.2584 -0.0720  0.1864  1157.0370  0.109377 -420.602936 -420.594013 -420.593069 -420.637270  31.893 -1596.844743 -1604.578164 -1612.875088 -1495.620638
48354    gdb_48355             C1CC1(C=O)C(=O)C#N       2.46450    1.449190    0.980500   2.7207   69.13 -0.2774 -0.0996  0.1778  1132.0250  0.098672 -436.701813 -436.693173 -436.692229 -436.735951  30.165 -1510.286779 -1517.308604 -1525.012532 -1415.317057
48355    gdb_48356             O=CC1(CN1)C(=O)C#C       3.15134    1.269010    0.984150   2.6404   70.19 -0.2642 -0.0727  0.1915  1140.1795  0.098234 -436.640328 -436.631589 -436.630645 -436.674407  30.838 -1471.704388 -1478.664090 -1486.368018 -1376.697643
48356    gdb_48357             O=CC1(CN1)C(=O)C#N       3.17388    1.271080    0.985690   2.7865   65.08 -0.2873 -0.1010  0.1863  1116.5766  0.087495 -452.738888 -452.730413 -452.729468 -452.772822  29.139 -1384.947504 -1391.183688 -1398.293992 -1296.227144
48357    gdb_48358             O=CC1(CO1)C(=O)C#C       3.18307    1.273010    0.988510   3.1810   66.67 -0.2624 -0.0830  0.1794  1124.6259  0.084878 -456.512577 -456.503793 -456.502849 -456.546830  30.379 -1403.810424 -1409.853336 -1416.964268 -1315.650430
48358    gdb_48359             O=CC1(CO1)C(=O)C#N       2.30916    1.622500    1.091450   4.4379   61.56 -0.2875 -0.1070  0.1804  1042.2189  0.074062 -472.606876 -472.598357 -472.597412 -472.641522  28.616 -1314.379724 -1319.699745 -1326.217054 -1232.843714
48359    gdb_48360             C1CC(C1)C2(CC2)C=O       2.91620    1.109330    0.992490   2.8078   83.38 -0.2461 -0.0217  0.2244  1301.7018  0.182217 -387.079817 -387.070911 -387.069967 -387.113800  33.669 -2031.739855 -2044.815888 -2056.670788 -1890.438633
48360    gdb_48361               O=CC1(CC1)C1CCO1       3.37016    1.162400    0.997120   2.7801   75.87 -0.2476 -0.0255  0.2222  1221.2262  0.158248 -423.004359 -422.995539 -422.994595 -423.038656  31.978 -1848.056048 -1859.408313 -1870.077221 -1720.066802
48361    gdb_48362               C1CC1(C=O)C2COC2       2.79393    1.242730    1.064890   3.2102   75.50 -0.2505 -0.0275  0.2231  1190.1475  0.158669 -422.997373 -422.988771 -422.987826 -423.031100  31.711 -1843.672270 -1855.161333 -1865.829613 -1715.325344
48362    gdb_48363             C1CN(C1)C2(CC2)C=O       3.35135    1.132630    0.991860   3.2605   80.21 -0.2171 -0.0195  0.1976  1256.2231  0.170204 -403.116510 -403.107709 -403.106764 -403.150407  32.857 -1906.160871 -1918.413612 -1929.674889 -1771.183058
48363    gdb_48364               O=CC1(CN1)C1CCC1       3.30907    1.128540    0.961870   2.1178   79.69 -0.2564 -0.0352  0.2212  1273.1844  0.171307 -403.123864 -403.115172 -403.114228 -403.157649  32.496 -1910.775573 -1923.096712 -1934.358616 -1775.727478
48364    gdb_48365               O=CC1(CN1)C1CCO1       2.92481    1.225670    1.070870   1.8241   72.59 -0.2510 -0.0374  0.2136  1180.0359  0.147374 -439.044931 -439.036363 -439.035418 -439.078999  30.858 -1724.911172 -1735.532389 -1745.607674 -1603.155601
48365    gdb_48366               O=CC1(CN1)C1COC1       3.38596    1.136270    0.974410   2.3521   72.07 -0.2484 -0.0447  0.2037  1217.1473  0.147407 -439.039511 -439.030968 -439.030024 -439.073530  30.732 -1721.510073 -1732.146978 -1742.222890 -1599.723754
48366    gdb_48367               O=CC1(CO1)C1CCC1       2.49869    1.378940    1.027670   2.1557   75.99 -0.2563 -0.0363  0.2200  1199.4791  0.158105 -423.003168 -422.994483 -422.993539 -423.037184  32.016 -1847.308685 -1858.745664 -1869.414572 -1719.143109
48367    gdb_48368               O=CC1(CO1)C1CCO1       2.52743    1.484930    1.088800   3.6754   68.75 -0.2503 -0.0372  0.2131  1120.2130  0.134149 -458.921412 -458.912897 -458.911952 -458.955440  30.310 -1659.672826 -1669.438749 -1678.921037 -1544.629719
48368    gdb_48369               O=CC1(CO1)C1COC1       2.52684    1.428830    1.047320   3.0297   68.40 -0.2502 -0.0466  0.2035  1136.8144  0.134260 -458.918966 -458.910442 -458.909498 -458.953119  30.220 -1658.137939 -1667.898214 -1677.381130 -1543.173270
48369    gdb_48370               O=CC1(CC1C#C)C#C       2.72111    1.264690    1.047010   2.1818   81.49 -0.2476 -0.0395  0.2081  1158.7255  0.108412 -383.416876 -383.407747 -383.406802 -383.450611  33.558 -1616.766271 -1624.371052 -1632.667349 -1515.422312
48370    gdb_48371               O=CC1(CC1C#C)C#N       2.71998    1.275100    1.052520   2.4097   75.56 -0.2721 -0.0588  0.2133  1130.6457  0.098217 -399.521432 -399.512695 -399.511751 -399.554948  31.361 -1533.771931 -1540.733515 -1548.437443 -1438.667921
48371    gdb_48372               O=CC1(CC1C#N)C#C       2.75409    1.270480    1.053850   5.3276   75.23 -0.2736 -0.0569  0.2166  1131.0881  0.098136 -399.521374 -399.512606 -399.511662 -399.554982  31.416 -1533.735535 -1540.677667 -1548.381595 -1438.689257
48372    gdb_48373               O=CC1(CC1C#N)C#N       2.75733    1.280320    1.058860   2.6673   69.47 -0.2979 -0.0769  0.2210  1103.5082  0.087832 -415.623629 -415.615229 -415.614285 -415.657015  29.328 -1449.297296 -1455.581172 -1462.692104 -1360.489085
48373    gdb_48374               O=CC1(NC1C#C)C#C       2.61071    1.259290    0.992320   2.9218   77.62 -0.2510 -0.0384  0.2125  1178.5454  0.097066 -399.452291 -399.443317 -399.442373 -399.486127  32.578 -1490.385331 -1497.198196 -1504.902124 -1395.482125
48374    gdb_48375               O=CC1(NC1C#C)C#N       2.61377    1.269860    0.998910   4.5036   71.81 -0.2754 -0.0589  0.2165  1151.4663  0.086657 -415.554892 -415.546255 -415.545311 -415.588577  30.536 -1406.164210 -1412.299366 -1419.410298 -1317.543624
48375    gdb_48376               O=CC1(NC1C#N)C#C       2.62974    1.262830    0.993750   4.8027   71.74 -0.2731 -0.0558  0.2172  1152.8019  0.086621 -415.555015 -415.546377 -415.545433 -415.588698  30.568 -1406.241394 -1412.375922 -1419.486854 -1317.619553
48376    gdb_48377               O=CC1(NC1C#N)C#N       2.63430    1.273290    0.999850   3.1883   66.08 -0.2967 -0.0771  0.2197  1126.2998  0.076117 -431.655175 -431.646853 -431.645909 -431.688713  28.621 -1320.488524 -1325.932165 -1332.450101 -1238.153068
48377    gdb_48378               O=CC1(OC1C#C)C#C       2.91308    1.270880    1.028330   3.1002   74.22 -0.2615 -0.0566  0.2049  1132.0061  0.083882 -419.327555 -419.318607 -419.317663 -419.361375  31.901 -1424.383307 -1430.323934 -1437.434866 -1336.207624
48378    gdb_48379               O=CC1(OC1C#C)C#N       2.90635    1.280930    1.032670   2.9720   68.50 -0.2857 -0.0784  0.2073  1105.0836  0.073491 -435.428598 -435.420004 -435.419060 -435.462199  29.875 -1339.184527 -1344.458113 -1350.976049 -1257.248794
48379    gdb_48380               O=CC1(OC1C#N)C#C       2.72728    1.262410    0.989240   3.3684   68.14 -0.2845 -0.0711  0.2134  1138.1151  0.073604 -435.430809 -435.422244 -435.421300 -435.464475  29.874 -1340.571950 -1345.863733 -1352.381669 -1258.677005
48380    gdb_48381               O=CC1(OC1C#N)C#N       2.73813    1.271130    0.994150   1.9347   62.47 -0.3085 -0.0936  0.2149  1112.3782  0.063086 -451.529055 -451.520797 -451.519853 -451.562573  27.972 -1253.618027 -1258.213276 -1264.138216 -1178.007585
48381    gdb_48382               O=CC1(CC1C#C)C=O       2.67252    1.241160    1.057070   2.8949   75.02 -0.2541 -0.0473  0.2069  1153.0260  0.108788 -420.596689 -420.587688 -420.586744 -420.630656  32.137 -1592.924694 -1600.609169 -1608.906093 -1491.470294
48382    gdb_48383               O=CC1(CC1C#N)C=O       2.73603    1.242550    1.056290   4.6359   68.89 -0.2711 -0.0652  0.2060  1127.6996  0.098415 -436.699958 -436.691287 -436.690343 -436.733838  30.091 -1509.122749 -1516.125122 -1523.829050 -1413.991130
48383    gdb_48384               O=CC1(NC1C#C)C=O       2.29627    1.391060    0.987340   1.9085   71.64 -0.2623 -0.0636  0.1987  1158.4971  0.097640 -436.637016 -436.628220 -436.627276 -436.670872  31.095 -1469.626078 -1476.550012 -1484.253940 -1374.479398
48384    gdb_48385               O=CC1(NC1C#N)C=O       2.29914    1.398430    0.988380   2.3611   65.44 -0.2797 -0.0829  0.1969  1133.8038  0.087121 -452.738669 -452.730179 -452.729234 -452.772444  29.154 -1384.810079 -1391.036851 -1398.147155 -1295.989945
48385    gdb_48386               O=CC1(OC1C#C)C=O       2.78434    1.256700    1.051540   2.5756   67.94 -0.2604 -0.0723  0.1881  1121.3920  0.084138 -456.506896 -456.498049 -456.497105 -456.540866  30.673 -1400.245545 -1406.248924 -1413.359856 -1311.907966
48386    gdb_48387               O=CC1(OC1C#N)C=O       2.84094    1.259020    1.054790   3.8902   61.92 -0.2792 -0.0928  0.1864  1095.3399  0.073649 -472.606273 -472.597738 -472.596794 -472.640138  28.754 -1314.001336 -1319.311317 -1325.829253 -1231.975242
48387    gdb_48388              O=CC1(CC2CC12)C#C       2.29506    1.657010    1.198420   2.3863   78.80 -0.2430 -0.0295  0.2135  1067.5964  0.133987 -384.630870 -384.622450 -384.621506 -384.663890  31.964 -1750.706812 -1760.533603 -1770.016519 -1635.543223
48388    gdb_48389              O=CC1(CC2CC12)C#N       2.29518    1.676980    1.206640   3.2114   73.26 -0.2653 -0.0502  0.2151  1040.5956  0.123777 -400.736685 -400.728645 -400.727700 -400.769459  29.842 -1668.502505 -1677.678569 -1686.567862 -1559.561923
48389    gdb_48390              O=CC1(CC2CN12)C#C       2.31654    1.704210    1.233630   1.3947   75.89 -0.2510 -0.0446  0.2064  1033.8191  0.122075 -400.665164 -400.656835 -400.655891 -400.698208  31.200 -1623.622434 -1632.617148 -1641.507068 -1514.851279
48390    gdb_48391              O=CC1(CC2CN12)C#N       2.32184    1.723520    1.241900   3.4687   70.16 -0.2721 -0.0671  0.2050  1007.3853  0.111760 -416.768992 -416.761028 -416.760084 -416.801780  29.164 -1540.171267 -1548.505842 -1556.802766 -1437.616844
48391    gdb_48392              O=CC1(CC2NC12)C#C       2.27608    1.667000    1.204860   3.8576   75.56 -0.2352 -0.0244  0.2109  1050.4406  0.122208 -400.667501 -400.659104 -400.658159 -400.700729  31.324 -1625.088923 -1634.040966 -1642.930259 -1516.433229
48392    gdb_48393              O=CC1(CC2NC12)C#N       2.56697    1.534260    1.162670   5.8432   69.86 -0.2522 -0.0434  0.2088  1046.4415  0.112129 -416.772335 -416.764374 -416.763430 -416.805195  29.188 -1542.269030 -1550.605487 -1558.902411 -1439.759787
48393    gdb_48394              O=CC1(CC2OC12)C#C       2.28935    1.685840    1.210600   3.3970   71.68 -0.2497 -0.0331  0.2165  1029.2449  0.109394 -420.550903 -420.542608 -420.541664 -420.584113  30.571 -1564.193567 -1572.321063 -1580.617987 -1462.264142
48394    gdb_48395              O=CC1(CC2OC12)C#N       2.29607    1.705050    1.220330   2.4597   66.38 -0.2728 -0.0541  0.2188  1002.0167  0.099106 -436.655335 -436.647413 -436.646469 -436.688304  28.493 -1481.121415 -1488.593793 -1496.297721 -1385.418135
48395    gdb_48396              O=CC1(CN2CC12)C#C       2.31801    1.679660    1.193440   1.8132   75.25 -0.2418 -0.0395  0.2023  1048.0297  0.122305 -400.665907 -400.657600 -400.656656 -400.698958  31.020 -1624.088673 -1633.097193 -1641.987113 -1515.321911
48396    gdb_48397              O=CC1(CN2CC12)C#N       2.32150    1.698480    1.201530   2.5876   69.77 -0.2623 -0.0610  0.2013  1021.3348  0.111991 -416.770252 -416.762303 -416.761359 -416.803084  28.962 -1540.961929 -1549.305916 -1557.602840 -1438.435116
48397    gdb_48398              O=CC1(NC2CC12)C#C       2.28176    1.721610    1.204070   3.0999   75.48 -0.2318 -0.0336  0.1981  1044.4720  0.122173 -400.661384 -400.653000 -400.652056 -400.694496  31.452 -1621.250450 -1630.210651 -1639.100571 -1512.521966
48398    gdb_48399              O=CC1(NC2CC12)C#N       2.55655    1.566300    1.172610   5.0118   69.82 -0.2556 -0.0521  0.2035  1041.9469  0.111799 -416.765101 -416.757063 -416.756118 -416.798157  29.496 -1537.729630 -1546.017769 -1554.314065 -1435.343379
48399    gdb_48400              O=CC1(OC2CC12)C#C       2.40153    1.718050    1.225650   3.5038   71.84 -0.2525 -0.0386  0.2140  1018.0841  0.109286 -420.540866 -420.532667 -420.531723 -420.573725  30.582 -1557.895259 -1566.082996 -1574.379920 -1455.745579
48400    gdb_48401              O=CC1(OC2CC12)C#N       2.39729    1.739230    1.232250   3.8999   66.41 -0.2755 -0.0608  0.2147   992.6687  0.098896 -436.643828 -436.635982 -436.635038 -436.676453  28.582 -1473.900669 -1481.420737 -1489.124665 -1377.981526
48401    gdb_48402              O=CC1(CC2CC12)C=O       2.42167    1.569210    1.185250   3.6566   72.68 -0.2463 -0.0368  0.2095  1066.8457  0.134129 -421.808871 -421.800467 -421.799523 -421.842510  30.664 -1725.728189 -1735.564392 -1745.047308 -1610.697004
48402    gdb_48403              O=CC1(CC2CN12)C=O       2.47161    1.619040    1.223590   3.1881   69.04 -0.2536 -0.0489  0.2047  1028.5912  0.122173 -437.843829 -437.835502 -437.834558 -437.877311  30.016 -1599.060477 -1608.055818 -1616.945738 -1490.308147
48403    gdb_48404              O=CC1(CC2NC12)C=O       2.11588    1.745360    1.204830   2.9280   69.79 -0.2443 -0.0498  0.1945  1041.9007  0.122484 -437.846841 -437.838504 -437.837560 -437.880540  29.973 -1600.950534 -1609.939600 -1618.829520 -1492.334374
48404    gdb_48405              O=CC1(CC2OC12)C=O       2.18662    1.719570    1.194500   1.9704   65.62 -0.2549 -0.0518  0.2031  1026.8190  0.109506 -457.728377 -457.720000 -457.719056 -457.762811  29.358 -1538.884246 -1546.959660 -1555.256584 -1437.466869
48405    gdb_48406              O=CC1(CN2CC12)C=O       2.47037    1.578880    1.177840   2.1383   69.11 -0.2512 -0.0458  0.2054  1047.7981  0.122516 -437.843563 -437.835286 -437.834342 -437.877188  29.716 -1598.893560 -1607.920276 -1616.810196 -1490.230964
48406    gdb_48407              O=CC1(NC2CC12)C=O       2.14593    1.809120    1.189520   2.2237   69.59 -0.2396 -0.0568  0.1828  1038.2984  0.122577 -437.844116 -437.835916 -437.834972 -437.877272  30.012 -1599.240572 -1608.315607 -1617.205527 -1490.283674
48407    gdb_48408              O=CC1(OC2CC12)C=O       2.34820    1.692300    1.251100   2.9791   66.20 -0.2504 -0.0600  0.1904  1007.2289  0.109327 -457.721430 -457.713256 -457.712312 -457.754637  29.422 -1534.524941 -1542.727739 -1551.024663 -1432.337611
48408    gdb_48409               C1CC1OC2(CC2)C=O       3.33217    1.037020    0.920160   2.4790   76.79 -0.2434 -0.0272  0.2162  1324.8425  0.156559 -422.994267 -422.985211 -422.984267 -423.028839  33.514 -1841.723227 -1852.927400 -1863.596308 -1713.906547
48409    gdb_48410               C1CC1CC2(CC2)C=O       3.10645    0.964440    0.872820   2.7143   83.22 -0.2481 -0.0215  0.2266  1421.2055  0.181359 -387.077654 -387.068337 -387.067393 -387.112483  34.678 -2030.382553 -2043.200679 -2055.055579 -1889.612204
48410    gdb_48411               O=CC1(CC2CC2)CN1       2.97518    1.064400    0.882680   2.1060   80.23 -0.2563 -0.0333  0.2230  1363.7992  0.170437 -403.120860 -403.111796 -403.110852 -403.155378  33.544 -1908.890536 -1920.978241 -1932.240146 -1774.302405
48411    gdb_48412               O=CC1(CC2CC2)CO1       2.60339    1.219410    0.952800   2.0434   76.36 -0.2566 -0.0366  0.2200  1276.8967  0.157364 -422.999669 -422.990670 -422.989726 -423.034038  33.037 -1845.113031 -1856.352972 -1867.021880 -1717.168966
48412    gdb_48413               O=CC1(CC2CO2)CC1       3.00775    1.080010    0.891300   4.1703   76.45 -0.2446 -0.0198  0.2248  1329.9198  0.157429 -423.001390 -422.992318 -422.991374 -423.036071  32.957 -1846.192974 -1857.387107 -1868.056015 -1718.444692
48413    gdb_48414               O=CC1(CC2CO2)CN1       3.06073    1.043580    0.870560   1.4544   72.76 -0.2608 -0.0425  0.2182  1328.7020  0.146450 -439.042397 -439.033558 -439.032613 -439.076917  31.806 -1723.321064 -1733.772226 -1743.847511 -1601.849127
48414    gdb_48415               O=CC1(CC2CO2)CO1       2.68585    1.210730    0.941680   2.6352   68.93 -0.2629 -0.0453  0.2176  1237.1065  0.133326 -458.921486 -458.912709 -458.911765 -458.955852  31.332 -1659.719262 -1669.320777 -1678.803693 -1544.888252
48415    gdb_48416               C1CC1(CN2CC2)C=O       3.10077    1.031930    0.922740   3.6252   80.59 -0.2366 -0.0167  0.2199  1344.6873  0.169628 -403.112733 -403.103588 -403.102644 -403.147291  33.614 -1903.790770 -1915.827648 -1927.089552 -1769.227740
48416    gdb_48417               O=CC1(CN2CC2)CN1       3.07132    1.083760    0.969870   2.5910   77.35 -0.2405 -0.0303  0.2102  1285.4043  0.158823 -419.155464 -419.146599 -419.145655 -419.189680  32.444 -1782.000686 -1793.324086 -1803.992994 -1653.600422
48417    gdb_48418               O=CC1(CN2CC2)CO1       2.55920    1.258040    0.979690   2.9661   73.51 -0.2384 -0.0330  0.2054  1239.5091  0.145341 -439.030913 -439.022026 -439.021082 -439.065299  32.045 -1716.114751 -1726.535793 -1736.611705 -1594.558727
48418    gdb_48419               O=CC1(CC=CC1)C#C       2.24013    1.559230    1.214490   2.1779   79.73 -0.2497 -0.0299  0.2198  1084.5611  0.134309 -384.674875 -384.666319 -384.665375 -384.708358  32.025 -1778.320345 -1788.061795 -1797.544711 -1663.447293
48419    gdb_48420               O=CC1(CC=CC1)C#N       2.21519    1.584880    1.225130   3.3120   74.23 -0.2660 -0.0505  0.2155  1057.9446  0.124065 -400.780905 -400.772706 -400.771762 -400.814199  29.940 -1696.250953 -1705.327244 -1714.217164 -1587.636676
48420    gdb_48421               O=CC1(CN=CN1)C#C       2.30010    1.637760    1.230110   1.9189   72.73 -0.2395 -0.0455  0.1939  1031.0869  0.111710 -416.784150 -416.775886 -416.774941 -416.817257  30.342 -1549.683049 -1557.829371 -1566.125667 -1447.328801
48421    gdb_48422               O=CC1(CN=CN1)C#N       2.26606    1.666710    1.239220   1.8251   67.42 -0.2596 -0.0666  0.1930  1006.2539  0.101296 -432.887798 -432.879863 -432.878918 -432.920736  28.373 -1466.118930 -1473.582522 -1481.285823 -1370.036007
48422    gdb_48423               O=CC1(CN=CO1)C#C       2.20255    1.682940    1.243680   2.4484   68.79 -0.2608 -0.0543  0.2065  1016.7117  0.098949 -436.660814 -436.652589 -436.651645 -436.694321  29.398 -1484.559537 -1491.841779 -1499.545707 -1389.193857
48423    gdb_48424               O=CC1(CN=CO1)C#N       2.17350    1.716060    1.252630   2.1484   63.35 -0.2837 -0.0772  0.2065   992.2451  0.088495 -452.761993 -452.754100 -452.753156 -452.795405  27.425 -1399.446099 -1406.047494 -1413.158426 -1310.398179
48424    gdb_48425               C1C=CCC1(C=O)C=O       2.39369    1.467400    1.194330   3.5547   73.72 -0.2544 -0.0358  0.2186  1086.2958  0.134296 -421.853111 -421.844549 -421.843604 -421.887335  30.745 -1753.489187 -1763.226244 -1772.708532 -1638.825095
48425    gdb_48426               O=CC1(CN=CN1)C=O       2.32195    1.609850    1.216750   1.3771   67.31 -0.2468 -0.0583  0.1885  1026.6082  0.111612 -453.965050 -453.956694 -453.955750 -453.999092  29.222 -1526.523574 -1534.611538 -1542.908462 -1424.500023
48426    gdb_48427             C1C(OC=N1)(C=O)C=O       2.24813    1.678300    1.248290   1.2686   63.53 -0.2605 -0.0664  0.1941  1001.7584  0.098910 -473.839945 -473.831755 -473.830811 -473.873754  28.219 -1460.289999 -1467.593576 -1475.297504 -1364.857803
48427    gdb_48428                C#CCNC1(CC1)C=O       3.36941    0.988920    0.882840   2.9969   78.02 -0.2324 -0.0222  0.2102  1335.1842  0.145028 -401.894046 -401.884506 -401.883562 -401.929341  34.840 -1766.905329 -1776.917235 -1786.993147 -1646.175735
48428    gdb_48429                C1CC1(C=O)NCC#N       2.30360    1.314370    1.034070   3.2563   73.45 -0.2465 -0.0296  0.2169  1188.9254  0.134936 -418.001869 -417.992873 -417.991929 -418.036162  32.686 -1685.961061 -1695.425152 -1704.908068 -1570.980077
48429    gdb_48430                C#CCOC1(CC1)C=O       3.21158    1.031740    0.928770   2.2759   74.77 -0.2499 -0.0307  0.2192  1286.8221  0.132051 -421.769800 -421.760442 -421.759498 -421.804823  33.815 -1701.210784 -1710.448344 -1719.931260 -1587.048072
48430    gdb_48431                C1CC1(C=O)OCC#N       2.35551    1.345180    1.049070   2.6824   70.19 -0.2632 -0.0374  0.2258  1159.8858  0.122056 -437.877203 -437.868350 -437.867406 -437.911580  31.656 -1620.002962 -1628.668234 -1637.558154 -1511.812253
48431    gdb_48432                C#CCCC1(CC1)C=O       3.60377    0.806200    0.722660   2.1748   82.73 -0.2542 -0.0280  0.2262  1568.4635  0.156403 -385.858707 -385.849009 -385.848065 -385.893876  35.293 -1893.333960 -1904.135900 -1914.804808 -1766.147926
48432    gdb_48433                O=CC1(CCC#C)CN1       3.68003    0.818420    0.735550   1.7595   79.48 -0.2585 -0.0423  0.2162  1531.6202  0.145431 -401.900936 -401.891461 -401.890517 -401.935939  34.170 -1771.228866 -1781.281560 -1791.357472 -1650.316040
48433    gdb_48434                O=CC1(CCC#C)CO1       2.85790    0.958980    0.786950   2.4315   75.45 -0.2618 -0.0442  0.2176  1432.6115  0.132299 -421.779692 -421.770235 -421.769291 -421.814774  33.716 -1707.418104 -1716.593540 -1726.076456 -1593.292414
48434    gdb_48435                C1CC1(CCC#N)C=O       2.81953    0.952530    0.783150   5.6157   77.77 -0.2667 -0.0340  0.2328  1442.5369  0.146377 -401.969669 -401.960439 -401.959495 -402.004365  33.153 -1814.359442 -1824.565876 -1834.641788 -1693.253970
48435    gdb_48436                O=CC1(CCC#N)CN1       3.69516    0.816630    0.735790   3.1790   74.27 -0.2775 -0.0540  0.2235  1499.0713  0.135216 -418.008883 -417.999783 -417.998839 -418.043730  32.051 -1690.362409 -1699.761239 -1709.244155 -1575.729065
48436    gdb_48437                O=CC1(CCC#N)CO1       2.86432    0.963960    0.789560   4.9132   70.35 -0.2769 -0.0567  0.2202  1397.3808  0.122105 -437.887795 -437.878717 -437.877772 -437.922703  31.589 -1626.649538 -1635.173620 -1644.062912 -1518.792036
48437    gdb_48438             C1CC(C1)(C=O)C2CC2       2.42589    1.368740    1.124250   2.5230   82.64 -0.2492 -0.0241  0.2251  1199.3121  0.181774 -387.073661 -387.064554 -387.063610 -387.108679  33.896 -2027.876910 -2040.826813 -2052.681713 -1887.225160
48438    gdb_48439               O=CC1(CCC1)C1CO1       2.45460    1.412710    1.103600   1.7693   75.40 -0.2551 -0.0296  0.2254  1152.4416  0.158021 -422.998795 -422.990025 -422.989081 -423.032928  32.092 -1844.564588 -1855.948229 -1866.617137 -1716.472431
48439    gdb_48440             C1CC(C1)(C=O)N2CC2       2.60758    1.412640    1.170560   1.8072   80.24 -0.2174 -0.0250  0.1924  1145.5708  0.170074 -403.108043 -403.099292 -403.098348 -403.141627  33.045 -1900.847753 -1913.131869 -1924.393773 -1765.673529
48440    gdb_48441               O=CC1(CCO1)C1CC1       2.34368    1.536030    1.174110   3.4593   75.59 -0.2391 -0.0234  0.2157  1121.0027  0.157804 -422.998249 -422.989396 -422.988452 -423.032588  32.266 -1844.221968 -1855.553526 -1866.222434 -1716.259078
48441    gdb_48442               O=CC1(CCO1)C1CN1       2.36659    1.554390    1.187940   3.9513   71.79 -0.2468 -0.0319  0.2149  1091.3258  0.146794 -439.037792 -439.029111 -439.028167 -439.072009  31.195 -1720.431385 -1730.981694 -1741.057606 -1598.769313
48442    gdb_48443               O=CC1(CCO1)C1CO1       2.30179    1.579330    1.141930   3.2462   68.25 -0.2447 -0.0346  0.2101  1093.6298  0.133883 -458.919210 -458.910565 -458.909621 -458.953571  30.589 -1658.291051 -1667.975398 -1677.458314 -1543.456904
48443    gdb_48444               C1CC1C2(COC2)C=O       2.39154    1.403930    1.127480   2.9216   75.11 -0.2543 -0.0361  0.2182  1154.7724  0.157982 -422.990159 -422.981240 -422.980296 -423.025202  32.062 -1839.145420 -1850.435562 -1861.104470 -1711.624296
48444    gdb_48445               O=CC1(COC1)C1CN1       2.28019    1.493220    1.105860   2.4606   71.82 -0.2573 -0.0384  0.2189  1129.7151  0.146881 -439.030310 -439.021588 -439.020644 -439.065057  31.038 -1715.736363 -1726.260944 -1736.336856 -1594.406870
48445    gdb_48446               O=CC1(COC1)C1CO1       2.34256    1.485440    1.105340   3.0629   68.29 -0.2573 -0.0414  0.2159  1112.3907  0.134170 -458.912967 -458.904383 -458.903439 -458.947251  30.281 -1654.373513 -1664.096137 -1673.579053 -1539.491048
48446    gdb_48447               C1CN1C2(COC2)C=O       2.65197    1.417790    1.162360   0.5716   72.60 -0.2285 -0.0367  0.1918  1105.8183  0.146443 -439.024094 -439.015586 -439.014642 -439.057693  31.125 -1711.835767 -1722.494635 -1732.570547 -1589.785894
48447    gdb_48448               N=C1NCC1(C=O)C#N       1.86061    1.723150    1.299600   4.4900   69.28 -0.2629 -0.0569  0.2060  1028.9283  0.099935 -432.869580 -432.860962 -432.860018 -432.903356  30.159 -1454.686971 -1461.721975 -1469.425903 -1359.129901
48448    gdb_48449               N=C1OCC1(C=O)C#C       1.88862    1.697930    1.279090   2.0618   70.02 -0.2658 -0.0498  0.2160  1040.8628  0.098396 -436.646190 -436.637646 -436.636701 -436.679865  30.458 -1475.382846 -1482.464912 -1490.168213 -1380.122587
48449    gdb_48450               N=C1OCC1(C=O)C#N       1.88565    1.717130    1.294460   2.3290   64.92 -0.2925 -0.0703  0.2222  1014.3938  0.087987 -452.748485 -452.740298 -452.739354 -452.781915  28.455 -1390.969707 -1397.386614 -1404.497546 -1301.933083
48450    gdb_48451               O=CC1(CCC1=O)C#C       1.94269    1.652190    1.262820   1.9427   74.03 -0.2481 -0.0570  0.1911  1059.0609  0.109015 -420.605652 -420.596802 -420.595858 -420.639583  31.837 -1598.549057 -1606.328286 -1614.625210 -1497.072067
48451    gdb_48452               O=CC1(CCC1=O)C#N       1.93929    1.662260    1.276510   3.3865   68.79 -0.2761 -0.0757  0.2004  1033.9943  0.098719 -436.709561 -436.701078 -436.700133 -436.743285  29.759 -1515.148718 -1522.269063 -1529.972364 -1419.919208
48452    gdb_48453               O=CC1(CNC1=O)C#C       1.86608    1.696580    1.283460   3.0219   70.37 -0.2527 -0.0451  0.2076  1040.3741  0.098470 -436.673411 -436.664641 -436.663697 -436.707277  31.047 -1492.464268 -1499.404518 -1507.108446 -1397.323864
48453    gdb_48454               O=CC1(COC1=O)C#C       1.88860    1.713510    1.273140   3.3503   65.49 -0.2704 -0.0603  0.2102  1024.5673  0.086483 -456.550147 -456.541769 -456.540825 -456.583720  29.397 -1427.385937 -1433.683617 -1440.794549 -1338.799237
48454    gdb_48455               O=CC1(COC1=O)C#N       1.89346    1.725800    1.286520   2.3900   60.57 -0.3001 -0.0811  0.2190   999.0028  0.076101 -472.651231 -472.643218 -472.642274 -472.684541  27.388 -1342.212886 -1347.850426 -1354.368362 -1259.838524
48455    gdb_48456               O=CC1(NCC1=O)C#C       2.03769    1.537370    1.319080   4.1178   70.57 -0.2482 -0.0605  0.1877  1042.3373  0.097368 -436.637983 -436.629162 -436.628218 -436.672079  31.185 -1470.232879 -1477.141126 -1484.845054 -1375.236802
48456    gdb_48457               O=CC1(NCC1=O)C#N       2.06746    1.543410    1.324330   5.3193   65.45 -0.2733 -0.0800  0.1934  1018.8084  0.086983 -452.740730 -452.732273 -452.731329 -452.774558  29.187 -1386.103375 -1392.350855 -1399.461787 -1297.316499
48457    gdb_48458               O=CC1(OCC1=O)C#C       2.04020    1.537960    1.341770   2.7581   67.12 -0.2577 -0.0714  0.1863  1024.3437  0.084384 -456.514277 -456.505537 -456.504593 -456.548444  30.339 -1404.877189 -1410.947711 -1418.058643 -1316.663229
48458    gdb_48459               O=CC1(OCC1=O)C#N       2.06607    1.543920    1.347960   5.1132   61.97 -0.2854 -0.0917  0.1938  1001.0512  0.074000 -472.615069 -472.606698 -472.605754 -472.648917  28.361 -1319.520905 -1324.933798 -1331.451734 -1237.484144
48459    gdb_48460               N=C1OCC1(C=O)C=O       2.02198    1.585850    1.266500   2.6869   64.21 -0.2701 -0.0579  0.2122  1036.7994  0.098409 -473.823768 -473.815182 -473.814238 -473.858267  29.270 -1450.138786 -1457.193870 -1464.897798 -1355.139571
48460    gdb_48461             C1CC(C1=O)(C=O)C=O       1.90476    1.702130    1.288850   3.5235   69.63 -0.2634 -0.0622  0.2012  1039.8193  0.109126 -457.784697 -457.775947 -457.775003 -457.818908  30.489 -1574.225553 -1582.066906 -1590.363830 -1472.668242
48461    gdb_48462           C1C(C(=O)N1)(C=O)C=O       1.89517    1.673120    1.302160   4.4818   65.29 -0.2619 -0.0524  0.2094  1025.5602  0.098568 -473.851486 -473.842763 -473.841819 -473.885742  29.794 -1467.532080 -1474.501195 -1482.205123 -1372.380381
48462    gdb_48463           C1C(C(=O)O1)(C=O)C=O       1.91652    1.709080    1.292400   3.4518   60.80 -0.2791 -0.0697  0.2094  1006.5635  0.086456 -493.727716 -493.719371 -493.718427 -493.761586  28.237 -1402.136230 -1408.453991 -1415.564923 -1313.479876
48463    gdb_48464           C1C(=O)C(N1)(C=O)C=O       1.88951    1.748080    1.293100   2.6041   66.24 -0.2599 -0.0684  0.1915  1019.3934  0.098032 -473.824757 -473.816262 -473.815318 -473.858437  29.589 -1450.759392 -1457.871579 -1465.575507 -1355.246248
48464    gdb_48465           C1C(=O)C(O1)(C=O)C=O       1.88782    1.727260    1.319990   2.3972   62.88 -0.2655 -0.0734  0.1921  1004.5466  0.084830 -493.696435 -493.687955 -493.687010 -493.730246  28.958 -1382.507121 -1388.740168 -1395.850472 -1293.813744
48465    gdb_48466               O=CC1(CCC=C1)C#C       2.21429    1.556440    1.204020   2.2585   80.52 -0.2443 -0.0282  0.2162  1095.6140  0.134180 -384.672633 -384.663913 -384.662968 -384.706421  32.231 -1776.913470 -1786.552008 -1796.034297 -1662.231808
48466    gdb_48467               O=CC1(CCC=C1)C#N       1.99287    1.690770    1.203380   3.4766   74.79 -0.2690 -0.0487  0.2203  1075.2194  0.123945 -400.778470 -400.770052 -400.769108 -400.812280  30.148 -1694.722969 -1703.661835 -1712.551755 -1586.432486
48467    gdb_48468               O=CC1(CNC=N1)C#C       2.23765    1.648460    1.247450   3.1775   73.26 -0.2321 -0.0329  0.1992  1031.7640  0.111582 -416.783347 -416.774903 -416.773958 -416.816725  30.781 -1549.179159 -1557.212529 -1565.508826 -1446.994966
48468    gdb_48469               O=CC1(CNC=N1)C#N       2.20585    1.681940    1.257590   4.9031   67.79 -0.2497 -0.0535  0.1962  1005.9852  0.101183 -432.888308 -432.880173 -432.879229 -432.921541  28.815 -1466.438960 -1473.777050 -1481.480978 -1370.541152
48469    gdb_48470               O=CC1(COC=N1)C#C       2.18738    1.680920    1.238590   1.6924   68.85 -0.2569 -0.0450  0.2118  1019.0152  0.099379 -436.661846 -436.653656 -436.652712 -436.695257  29.270 -1485.207126 -1492.511331 -1500.215259 -1389.781205
48470    gdb_48471               O=CC1(COC=N1)C#N       2.16249    1.715220    1.248190   2.7376   63.50 -0.2794 -0.0667  0.2127   993.4214  0.089009 -452.765038 -452.757210 -452.756266 -452.798198  27.246 -1401.356864 -1407.999047 -1415.109979 -1312.150812
48471    gdb_48472               O=CC1(NCC=C1)C#N       2.52259    1.460610    1.195120   5.3413   72.03 -0.2510 -0.0505  0.2005  1061.6888  0.112256 -416.817649 -416.809349 -416.808405 -416.851215  29.731 -1570.703973 -1578.827704 -1587.124628 -1468.637751
48472    gdb_48473               O=CC1(OCC=C1)C#C       2.18332    1.635270    1.230150   2.3131   73.85 -0.2421 -0.0363  0.2058  1052.4948  0.109535 -420.589062 -420.580439 -420.579495 -420.623098  30.905 -1588.138683 -1596.060356 -1604.357280 -1486.727581
48473    gdb_48474               O=CC1(OCC=C1)C#N       2.49742    1.507260    1.219640   5.8523   68.52 -0.2668 -0.0598  0.2070  1034.8765  0.099203 -436.693788 -436.685572 -436.684628 -436.727384  28.847 -1505.251019 -1512.538908 -1520.242836 -1409.941187
48474    gdb_48475             C1CC(C=C1)(C=O)C=O       2.23306    1.540880    1.189550   2.6239   75.30 -0.2391 -0.0469  0.1921  1090.7688  0.134210 -421.853785 -421.845040 -421.844096 -421.888382  30.985 -1753.912128 -1763.534351 -1773.017267 -1639.482097
48475    gdb_48476             C1C(N=CN1)(C=O)C=O       1.98652    1.755410    1.284620   2.8902   67.59 -0.2321 -0.0589  0.1732  1018.3443  0.111754 -453.964732 -453.956321 -453.955376 -453.998666  29.554 -1526.324026 -1534.377477 -1542.673773 -1424.232704
48476    gdb_48477             C1C(N=CO1)(C=O)C=O       2.02118    1.746070    1.282060   1.6012   63.27 -0.2568 -0.0715  0.1853  1002.4676  0.099589 -473.842087 -473.833991 -473.833047 -473.875882  27.993 -1461.634123 -1468.996686 -1476.700614 -1366.193142
48477    gdb_48478             C1C=CC(N1)(C=O)C=O       2.21690    1.611210    1.202010   2.5499   71.95 -0.2286 -0.0499  0.1787  1062.2100  0.122983 -437.896580 -437.888106 -437.887162 -437.930208  30.330 -1632.162204 -1641.065302 -1649.955222 -1523.501491
48478    gdb_48479             C1C=CC(O1)(C=O)C=O       2.27228    1.628580    1.237060   3.1419   68.67 -0.2360 -0.0510  0.1850  1032.2426  0.109754 -457.770527 -457.762119 -457.761175 -457.804173  29.619 -1565.333751 -1573.389711 -1581.686635 -1463.421897
48479    gdb_48480                C#CC1(CCCC1)C=O       2.11061    1.512380    1.171150   2.1366   81.72 -0.2513 -0.0285  0.2228  1146.3848  0.158423 -385.883067 -385.874112 -385.873168 -385.917181  33.551 -1908.620079 -1919.888258 -1930.557166 -1780.772023
48480    gdb_48481              C1CCC(C1)(C=O)C#N       2.09188    1.539090    1.180020   3.2404   76.26 -0.2764 -0.0483  0.2281  1118.5914  0.148195 -401.989743 -401.981155 -401.980211 -402.023608  31.466 -1826.956058 -1837.565353 -1847.641265 -1705.329126
48481    gdb_48482                O=CC1(CCCN1)C#N       2.13361    1.576150    1.202720   4.1585   72.84 -0.2521 -0.0569  0.1953  1088.0750  0.136800 -418.028811 -418.020373 -418.019428 -418.062355  30.846 -1702.867408 -1712.681649 -1722.163938 -1587.416420
48482    gdb_48483                O=CC1(CCCO1)C#C       2.06685    1.617930    1.204040   1.9107   75.20 -0.2460 -0.0382  0.2078  1096.3945  0.134121 -421.800886 -421.792067 -421.791122 -421.835236  32.100 -1720.717529 -1730.293317 -1739.775605 -1606.132503
48483    gdb_48484                O=CC1(CCCO1)C#N       2.08832    1.633620    1.197690   4.0179   69.70 -0.2695 -0.0579  0.2116  1073.4342  0.123681 -437.905956 -437.897479 -437.896535 -437.939971  30.151 -1638.045729 -1646.946944 -1655.836864 -1529.627861
48484    gdb_48485                O=CC1(CCOC1)C#C       2.14631    1.559730    1.166450   3.1847   74.82 -0.2556 -0.0345  0.2212  1104.1984  0.134516 -421.798933 -421.790178 -421.789234 -421.833076  31.843 -1719.492004 -1729.107952 -1738.590868 -1604.777084
48485    gdb_48486                O=CC1(CCOC1)C#N       2.09250    1.602150    1.174680   2.9968   69.49 -0.2790 -0.0554  0.2236  1078.1340  0.124183 -437.904058 -437.895634 -437.894690 -437.938180  29.805 -1636.854716 -1645.789190 -1654.679110 -1528.503992
48486    gdb_48487                O=CC1(COCO1)C#C       2.19481    1.625140    1.202980   2.3303   67.92 -0.2553 -0.0435  0.2118  1051.0618  0.110190 -457.721743 -457.713212 -457.712267 -457.755544  30.396 -1534.721352 -1542.700129 -1550.996425 -1432.906761
48487    gdb_48488                O=CC1(COCO1)C#N       2.05065    1.708680    1.218180   2.5976   62.57 -0.2770 -0.0713  0.2057  1026.8667  0.099744 -473.822318 -473.814024 -473.813080 -473.856574  28.454 -1449.228898 -1456.467214 -1464.171142 -1354.077198
48488    gdb_48489                C#CC1(OCCO1)C=O       2.45279    1.530870    1.209800   3.7261   67.53 -0.2593 -0.0407  0.2186  1053.5190  0.109672 -457.719497 -457.710797 -457.709853 -457.753888  30.631 -1533.311966 -1541.184694 -1549.481618 -1431.867606
48489    gdb_48490              C1COC(O1)(C=O)C#N       2.50303    1.532290    1.222850   5.8247   62.39 -0.2812 -0.0614  0.2198  1027.7983  0.099237 -473.822841 -473.814457 -473.813513 -473.856898  28.755 -1449.557085 -1456.738926 -1464.442854 -1354.280511
48490    gdb_48491              C1CCC(C1)(C=O)C=O       1.91590    1.632360    1.131620   1.7924   76.44 -0.2595 -0.0600  0.1994  1149.0141  0.158472 -423.061793 -423.052829 -423.051885 -423.097203  32.154 -1884.096400 -1895.358304 -1906.027212 -1756.805572
48491    gdb_48492              C1CC(OC1)(C=O)C=O       2.10676    1.626260    1.189540   2.9138   69.36 -0.2452 -0.0545  0.1907  1085.1546  0.134157 -458.980842 -458.972121 -458.971177 -459.015174  30.881 -1696.965686 -1706.602342 -1716.085258 -1582.113341
48492    gdb_48493                C1COCC1(C=O)C=O       2.31503    1.445730    1.161200   2.8358   69.15 -0.2579 -0.0401  0.2178  1101.0389  0.134545 -458.977926 -458.969188 -458.968244 -459.012772  30.603 -1695.135870 -1704.761858 -1714.244774 -1580.606065
48493    gdb_48494              C1C(OCO1)(C=O)C=O       2.36130    1.507650    1.205080   2.2885   61.89 -0.2592 -0.0520  0.2072  1046.3652  0.110202 -494.900041 -494.891452 -494.890508 -494.934594  29.288 -1509.929099 -1517.870852 -1526.167776 -1408.330371
48494    gdb_48495              C1COC(O1)(C=O)C=O       2.51586    1.550260    1.259030   3.3499   61.49 -0.2460 -0.0586  0.1875  1019.0016  0.109849 -494.898081 -494.889284 -494.888340 -494.933209  29.556 -1508.699181 -1516.510413 -1524.807337 -1407.461271
48495    gdb_48496             O=CC12C3C1C1C3CC21       3.50726    1.567660    1.366220   3.4112   77.18 -0.2403 -0.0150  0.2253   960.6003  0.137026 -384.629850 -384.623225 -384.622281 -384.660954  26.817 -1750.066753 -1761.019922 -1770.502838 -1633.700856
48496    gdb_48497             O=CC12C3C1C1C3CN21       3.92689    1.536960    1.408260   3.2061   72.79 -0.2367 -0.0282  0.2085   929.9512  0.125053 -400.661326 -400.654743 -400.653799 -400.692404  26.115 -1621.214055 -1631.304399 -1640.194319 -1511.209217
48497    gdb_48498             O=CC12C3C1C1C3OC21       3.61893    1.585960    1.380360   4.0528   69.21 -0.2476 -0.0240  0.2236   921.3594  0.112919 -420.548776 -420.542380 -420.541436 -420.579784  25.331 -1562.858855 -1572.177991 -1580.474915 -1459.547656
48498    gdb_48499             O=CC12C3C1N1C3CC21       4.04337    1.479880    1.367990   2.3201   73.08 -0.2353 -0.0300  0.2053   947.4547  0.125159 -400.665801 -400.659160 -400.658216 -400.697027  26.087 -1624.022157 -1634.076107 -1642.966027 -1514.110191
48499    gdb_48500             O=CC12C3C1N1CC2C31       4.03280    1.495670    1.380290   2.8823   74.02 -0.2360 -0.0241  0.2119   939.9710  0.125171 -400.661855 -400.655269 -400.654325 -400.692943  26.076 -1621.546007 -1631.634469 -1640.524389 -1511.547444
48500    gdb_48501           O=CC12C3C4C(CC14)N23       3.59776    1.595010    1.396890   3.2973   72.88 -0.2411 -0.0289  0.2123   932.6863  0.125165 -400.669110 -400.662555 -400.661611 -400.700222  26.058 -1626.098585 -1636.206500 -1645.096420 -1516.115082
48501    gdb_48502             O=CC12C3C4CC1C4N23       3.60919    1.580500    1.372550   3.2557   72.72 -0.2449 -0.0300  0.2149   940.8964  0.125437 -400.672475 -400.665950 -400.665006 -400.703542  25.917 -1628.210152 -1638.336893 -1647.226813 -1518.198412
48502    gdb_48503             O=CC12C3C4NC1C4N23       3.67152    1.595100    1.383070   3.6189   69.11 -0.2395 -0.0327  0.2068   918.7210  0.113897 -416.706117 -416.699725 -416.698780 -416.737106  25.222 -1500.716639 -1510.037658 -1518.333954 -1397.033327
48503    gdb_48504             O=CC12C3C4OC1C4N23       3.72117    1.598000    1.384840   2.9282   65.01 -0.2576 -0.0394  0.2182   902.3253  0.101169 -436.589028 -436.582720 -436.581776 -436.620024  24.472 -1439.513176 -1447.998353 -1455.702281 -1342.571821
48504    gdb_48505             O=CC12C3C1C1CC3C21       4.85786    1.277750    1.276180   3.2250   77.73 -0.2398 -0.0222  0.2176  1019.1872  0.136831 -384.628519 -384.621731 -384.620787 -384.659890  26.963 -1749.231538 -1760.082424 -1769.565340 -1633.033187
48505    gdb_48506             O=CC12C3C1C1CC3N21       4.97267    1.306940    1.304500   3.1510   73.52 -0.2374 -0.0316  0.2058   988.3589  0.125207 -400.666840 -400.660171 -400.659227 -400.698110  26.094 -1624.674139 -1634.710518 -1643.600438 -1514.789783
48506    gdb_48507             O=CC12C3C1C1OC3C21       5.09073    1.283970    1.274220   1.9832   69.06 -0.2506 -0.0322  0.2184   977.4996  0.112711 -420.547767 -420.541214 -420.540270 -420.579081  25.483 -1562.225699 -1571.446316 -1579.743240 -1459.106517
48507    gdb_48508             O=CC12C3C1N1CC3C21       4.98263    1.300700    1.293690   2.9829   73.64 -0.2364 -0.0308  0.2056   991.2228  0.125151 -400.658975 -400.652309 -400.651365 -400.690308  26.070 -1619.738781 -1629.777042 -1638.666962 -1509.893958
48508    gdb_48509           O=CC12C3C4CC(C14)N23       4.98151    1.307650    1.301990   4.3194   73.82 -0.2402 -0.0373  0.2029   990.3125  0.124976 -400.665400 -400.658709 -400.657765 -400.696771  26.136 -1623.770526 -1633.793100 -1642.683020 -1513.949549
48509    gdb_48510             O=CC12C3C4C1CC2N34       3.48978    1.661310    1.464940   2.2943   72.52 -0.2407 -0.0384  0.2022   906.0736  0.125057 -400.664911 -400.658230 -400.657286 -400.696329  26.148 -1623.463674 -1633.492523 -1642.382443 -1513.672190
48510    gdb_48511             O=CC12C3C4C3C1CC24       3.37514    1.656920    1.459780   2.8851   75.99 -0.2428 -0.0297  0.2131   926.8526  0.136734 -384.623838 -384.617067 -384.616122 -384.655267  27.039 -1746.294169 -1757.155722 -1766.638010 -1630.132213
48511    gdb_48512             O=CC12C3C4C3C1OC24       3.47437    1.653170    1.457000   3.5806   68.30 -0.2455 -0.0384  0.2071   898.4495  0.112634 -420.542217 -420.535707 -420.534763 -420.573503  25.529 -1558.743024 -1567.990624 -1576.287548 -1455.606272
48512    gdb_48513             O=CC12C3C4C3N1CC24       3.40279    1.661920    1.447500   3.0996   72.09 -0.2318 -0.0385  0.1933   916.1255  0.124942 -400.655166 -400.648522 -400.647578 -400.686471  26.255 -1617.348599 -1627.400666 -1636.290586 -1507.486206
48513    gdb_48514             O=CC12C3CC1C1C3N21       3.37236    1.705400    1.476420   2.6306   71.48 -0.2419 -0.0415  0.2004   902.6377  0.125063 -400.668801 -400.662005 -400.661061 -400.701144  26.118 -1625.904684 -1635.861370 -1644.751290 -1516.693646
48514    gdb_48515             O=CC12C3NC1C1C3N21       3.42461    1.691570    1.473560   3.5375   68.10 -0.2414 -0.0430  0.1984   889.9914  0.113747 -416.707180 -416.700644 -416.699700 -416.738577  25.325 -1501.383681 -1510.614338 -1518.911262 -1397.956393
48515    gdb_48516             O=CC12C3OC1C1C3N21       3.47664    1.700480    1.470790   2.4742   64.07 -0.2538 -0.0514  0.2024   874.7247  0.100835 -436.584098 -436.577636 -436.576692 -436.615535  24.663 -1436.419557 -1444.808097 -1452.512025 -1339.754933
48516    gdb_48517            O=CC12C3C(CN13)C2=O       2.83178    1.697860    1.214880   3.3396   67.12 -0.2467 -0.0498  0.1970   974.9199  0.100086 -436.631554 -436.624317 -436.623373 -436.663740  26.636 -1466.198624 -1474.100845 -1481.804773 -1370.004004
48517    gdb_48518            O=CC12C3CC(C13)C2=O       2.77653    1.679520    1.202550   3.1410   70.75 -0.2449 -0.0416  0.2033   996.7183  0.112189 -420.603951 -420.596652 -420.595708 -420.635979  27.410 -1597.481664 -1606.234160 -1614.531084 -1494.810524
48518    gdb_48519            O=CC12C3CC(N13)C2=O       2.82257    1.702310    1.209980   3.1408   67.17 -0.2576 -0.0578  0.1998   977.2527  0.100469 -436.644989 -436.637786 -436.636842 -436.677018  26.520 -1474.629207 -1482.552763 -1490.256691 -1378.336069
48519    gdb_48520            O=CC12C3CN(C13)C2=O       2.98550    1.665170    1.235850   5.5580   67.39 -0.2519 -0.0437  0.2082   966.5221  0.100320 -436.634578 -436.627423 -436.626479 -436.666555  26.518 -1468.096211 -1476.049888 -1483.753816 -1371.770442
48520    gdb_48521            O=CC12C3NC(C13)C2=O       2.81659    1.690400    1.212330   3.4490   66.92 -0.2423 -0.0478  0.1944   973.7183  0.100442 -436.629973 -436.622748 -436.621803 -436.662018  26.867 -1465.206532 -1473.116283 -1480.819584 -1368.923434
48521    gdb_48522            O=CC12C3OC(C13)C2=O       2.84319    1.687810    1.215440   2.0986   63.60 -0.2492 -0.0489  0.2003   957.4557  0.087493 -456.509233 -456.502072 -456.501128 -456.541275  26.222 -1401.712034 -1408.773393 -1415.884325 -1312.164617
48522    gdb_48523              O=CC12C3CC1=CCC23       2.87423    1.543270    1.416430   3.9566   81.16 -0.2232 -0.0452  0.1780   988.3198  0.136010 -384.599557 -384.592368 -384.591424 -384.631304  28.228 -1731.057623 -1741.656877 -1751.139793 -1615.095214
48523    gdb_48524              O=CC12C3CC1=CCN23       2.96752    1.572120    1.445540   3.4650   76.79 -0.2270 -0.0596  0.1673   958.0264  0.123895 -400.628403 -400.621287 -400.620343 -400.660034  27.690 -1600.554576 -1610.310458 -1619.200378 -1490.896751
48524    gdb_48525              O=CC12C3CC=C1CN23       2.98739    1.541760    1.430090   3.4087   77.37 -0.2263 -0.0516  0.1746   966.4357  0.123950 -400.631274 -400.624112 -400.623168 -400.663014  27.746 -1602.356154 -1612.083171 -1620.973091 -1492.766727
48525    gdb_48526              O=CC12C3CN=C1NC23       3.28755    1.530030    1.323750   0.6664   72.70 -0.2399 -0.0759  0.1640   960.3616  0.111856 -416.669483 -416.662260 -416.661316 -416.701759  27.172 -1477.728474 -1486.528033 -1494.824957 -1374.852766
48526    gdb_48527              O=CC12C3CN=C1OC23       3.28117    1.539050    1.326120   1.1999   68.01 -0.2356 -0.0810  0.1546   945.7816  0.098751 -436.545075 -436.537827 -436.536882 -436.577403  26.865 -1411.932273 -1419.827591 -1427.530892 -1315.826760
48527    gdb_48528            O=CC12C3CC1C(=O)C23       2.75494    1.487920    1.255560   4.0755   71.97 -0.2531 -0.0439  0.2092  1013.9992  0.112455 -420.605004 -420.597804 -420.596860 -420.637097  27.193 -1598.142431 -1606.957050 -1615.253974 -1495.512079
48528    gdb_48529            O=CC12C3CC1C(=O)N23       2.88932    1.503060    1.282500   3.9971   67.45 -0.2670 -0.0554  0.2115   984.4244  0.100522 -436.647728 -436.640610 -436.639666 -436.679802  26.444 -1476.347954 -1484.324849 -1492.028777 -1380.083054
48529    gdb_48530            O=CC12C3CN1C(=O)C23       3.36020    1.410470    1.235370   2.7668   67.63 -0.2617 -0.0562  0.2055   993.6144  0.100422 -436.639282 -436.632106 -436.631162 -436.671417  26.463 -1471.048013 -1478.988512 -1486.692440 -1374.821391
48530    gdb_48531              O=CC12C3N1CC2C3=O       2.90125    1.476280    1.258020   2.3611   68.08 -0.2532 -0.0567  0.1965   994.1921  0.100487 -436.636563 -436.629471 -436.628527 -436.668553  26.442 -1469.341816 -1477.335026 -1485.038954 -1373.024205
48531    gdb_48532            O=CC12C3NC1C(=O)C23       2.78271    1.502160    1.261220   3.7597   68.17 -0.2404 -0.0520  0.1883   992.7177  0.100916 -436.637160 -436.630060 -436.629116 -436.669229  26.477 -1469.716439 -1477.704629 -1485.408557 -1373.448401
48532    gdb_48533            O=CC12C3OC1C(=O)C23       2.80658    1.501800    1.257780   3.5233   64.47 -0.2490 -0.0584  0.1906   979.7107  0.087794 -456.508342 -456.501302 -456.500358 -456.540392  25.978 -1401.152923 -1408.290211 -1415.401143 -1311.610527
48533    gdb_48534              O=CC12C3C=CC1CN23       3.12704    1.499840    1.469400   2.6824   74.29 -0.2395 -0.0395  0.2000   954.7505  0.125371 -400.709418 -400.702546 -400.701602 -400.740814  27.074 -1651.392217 -1661.301212 -1670.191132 -1541.586928
48534    gdb_48535              O=CC12C3CC1C=CC23       2.98893    1.493000    1.455910   3.1407   78.21 -0.2327 -0.0236  0.2091   978.6979  0.137321 -384.675067 -384.668133 -384.667189 -384.706473  27.739 -1778.440827 -1789.200096 -1798.683012 -1662.264438
48535    gdb_48536              O=CC12C3CC1N=CN23       3.19330    1.524050    1.493690   2.9667   69.37 -0.2568 -0.0443  0.2125   927.2651  0.113770 -416.770008 -416.763296 -416.762352 -416.801333  25.946 -1540.808816 -1549.929032 -1558.225956 -1437.336347
48536    gdb_48537              O=CC12C3CN1C=NC23       3.17642    1.550700    1.510540   3.5111   69.99 -0.2456 -0.0411  0.2045   919.5341  0.113805 -416.758255 -416.751575 -416.750631 -416.789534  25.871 -1533.433703 -1542.573999 -1550.870923 -1429.932369
48537    gdb_48538              O=CC12C3OC1C=CC23       3.12482    1.500640    1.462660   2.8544   70.90 -0.2407 -0.0330  0.2077   941.7057  0.112772 -420.587169 -420.580410 -420.579466 -420.618510  26.494 -1586.950808 -1596.042159 -1604.339083 -1483.848569
48538    gdb_48539               O=CC12C3CC1CC2C3       2.72812    1.496290    1.473450   2.8804   79.98 -0.2425 -0.0241  0.2184  1013.1775  0.160477 -385.862207 -385.854752 -385.853808 -385.894404  29.276 -1895.530241 -1907.739684 -1918.408592 -1766.479251
48539    gdb_48540               O=CC12C3CC1CN2C3       2.79917    1.546530    1.505110   2.7753   75.79 -0.2209 -0.0351  0.1858   978.9737  0.148643 -401.892163 -401.884797 -401.883853 -401.924416  28.480 -1765.723730 -1777.099840 -1787.175752 -1643.085253
48540    gdb_48541               O=CC12C3CC1OC2C3       2.86181    1.507120    1.481700   2.8813   72.79 -0.2450 -0.0355  0.2095   973.1772  0.136383 -421.782671 -421.775465 -421.774521 -421.814765  27.750 -1709.287453 -1719.875412 -1729.358328 -1593.286767
48541    gdb_48542               O=CC12C3CN1CC2N3       2.91718    1.535000    1.497480   3.5356   72.69 -0.2260 -0.0361  0.1899   960.5666  0.137218 -417.924862 -417.917716 -417.916772 -417.956768  27.803 -1637.638475 -1648.263458 -1657.746374 -1521.159627
48542    gdb_48543               O=CC12C3CN1CC2O3       2.97626    1.540660    1.506100   2.3648   69.10 -0.2279 -0.0421  0.1858   941.1006  0.124472 -437.809119 -437.802099 -437.801155 -437.840944  26.912 -1577.279640 -1587.095135 -1595.985055 -1467.487527
48543    gdb_48544               O=CC12C3CC1CCC23       2.80262    1.445070    1.398030   3.2356   80.52 -0.2408 -0.0139  0.2269  1037.6744  0.161360 -385.892096 -385.884732 -385.883788 -385.924001  29.173 -1914.285858 -1926.552404 -1937.221312 -1785.051634
48544    gdb_48545               O=CC12C3CC1CCN23       2.89023    1.469110    1.434080   3.0121   76.54 -0.2454 -0.0267  0.2187  1006.3696  0.149371 -401.928100 -401.920861 -401.919917 -401.959892  28.402 -1788.274521 -1799.730325 -1809.806237 -1665.346763
48545    gdb_48546               O=CC12C3CC1COC23       2.91202    1.477390    1.417720   2.2946   73.40 -0.2413 -0.0228  0.2185   988.5303  0.137136 -421.807268 -421.800145 -421.799201 -421.839031  27.655 -1724.722292 -1735.362334 -1744.845250 -1608.513900
48546    gdb_48547               O=CC12C3CC1OCC23       2.90751    1.473730    1.415270   3.7047   73.48 -0.2474 -0.0232  0.2241   992.3965  0.137227 -421.809103 -421.801970 -421.801026 -421.840879  27.640 -1725.873771 -1736.507538 -1745.990454 -1609.673537
48547    gdb_48548               O=CC12C3CCC1CN23       2.92233    1.458530    1.401790   3.0606   76.52 -0.2393 -0.0280  0.2113  1014.1304  0.149531 -401.926617 -401.919368 -401.918424 -401.958415  28.425 -1787.343925 -1798.793454 -1808.869366 -1664.419932
48548    gdb_48549               O=CC12C3CCC1OC23       2.94428    1.448880    1.409520   2.9052   73.12 -0.2392 -0.0231  0.2161   998.2629  0.136954 -421.807082 -421.799905 -421.798961 -421.838919  27.814 -1724.605575 -1735.211732 -1744.694648 -1608.443619
48549    gdb_48550               O=CC12C3CN1CCC23       3.09126    1.464540    1.395010   3.0992   76.55 -0.2361 -0.0262  0.2098  1005.7402  0.149446 -401.921844 -401.914611 -401.913667 -401.953546  28.409 -1784.348824 -1795.808394 -1805.884306 -1661.364590
48550    gdb_48551               O=CC12C3COC1CN23       3.03231    1.484290    1.415900   2.6631   69.55 -0.2509 -0.0371  0.2138   970.3897  0.125365 -437.841907 -437.834899 -437.833954 -437.873572  26.885 -1597.854405 -1607.677430 -1616.566723 -1487.961891
48551    gdb_48552               O=CC12C3NC1COC23       3.00130    1.482670    1.427890   2.3496   69.49 -0.2296 -0.0276  0.2020   965.2994  0.125706 -437.842967 -437.835974 -437.835029 -437.874687  26.855 -1598.519564 -1608.352003 -1617.241295 -1488.661564
48552    gdb_48553               O=CC12C3OC1COC23       3.04268    1.479300    1.430090   1.5306   66.09 -0.2373 -0.0321  0.2052   951.2271  0.112651 -457.716817 -457.709902 -457.708958 -457.748497  26.273 -1531.630242 -1540.623074 -1548.919998 -1428.484705
48553    gdb_48554             O=CC12C3C4CN1C2C34       3.94306    1.488690    1.366730   4.3631   72.77 -0.2370 -0.0331  0.2039   950.9429  0.125191 -400.695717 -400.689040 -400.688096 -400.727026  26.353 -1642.794717 -1652.826076 -1661.715996 -1532.934834
48554    gdb_48555           O=CC12C3CC4C(C13)N24       3.87797    1.503900    1.382510   3.3277   72.67 -0.2387 -0.0293  0.2093   944.3990  0.125509 -400.703910 -400.697287 -400.696343 -400.735007  26.243 -1647.935898 -1658.001142 -1666.891062 -1537.942983
48555    gdb_48556           O=CC12C3CC4C(C14)C23       3.60109    1.470920    1.365170   3.5171   77.08 -0.2323 -0.0141  0.2182   977.6882  0.137456 -384.663216 -384.656566 -384.655622 -384.694315  27.010 -1771.004218 -1781.941700 -1791.424616 -1654.635184
48556    gdb_48557             O=CC12C3C4CC1N2C34       3.99172    1.496870    1.362140   4.1594   72.56 -0.2377 -0.0376  0.2000   949.4049  0.125327 -400.698650 -400.691995 -400.691051 -400.729826  26.325 -1644.635201 -1654.680365 -1663.570285 -1534.691859
48557    gdb_48558             O=CC12C3CC4C1N4C23       3.71863    1.475890    1.368060   3.4051   73.30 -0.2384 -0.0235  0.2148   958.2912  0.125724 -400.703559 -400.696998 -400.696054 -400.734645  26.122 -1647.715642 -1657.819792 -1666.709712 -1537.715825
48558    gdb_48559           O=CC12C3CN4C(C13)C24       4.02099    1.466150    1.355780   1.7308   72.73 -0.2403 -0.0295  0.2107   951.4645  0.125537 -400.700706 -400.694076 -400.693132 -400.731863  26.203 -1645.925359 -1655.986211 -1664.876131 -1535.970095
48559    gdb_48560           O=CC12C3OC4C(C14)C23       3.74671    1.480700    1.390900   2.9970   69.16 -0.2444 -0.0210  0.2233   934.1551  0.113286 -420.577374 -420.570979 -420.570035 -420.608370  25.462 -1580.804358 -1590.124121 -1598.421045 -1477.485628
48560    gdb_48561              O=CC12C=CC3C1CC23       2.95779    1.779060    1.276630   2.9641   77.18 -0.2324 -0.0277  0.2047   976.0202  0.136683 -384.639032 -384.632159 -384.631214 -384.670303  27.805 -1755.828540 -1766.626088 -1776.108376 -1639.567438
48561    gdb_48562              O=CC12C=CC3C1CN23       3.04846    1.813730    1.309730   2.9008   73.41 -0.2295 -0.0419  0.1877   944.9688  0.124716 -400.664520 -400.657677 -400.656732 -400.695913  27.197 -1623.218318 -1633.145511 -1642.034803 -1513.411146
48562    gdb_48563              O=CC12C=CC3C1OC23       3.00347    1.794560    1.275830   2.6846   69.33 -0.2388 -0.0344  0.2045   942.3294  0.111918 -420.549528 -420.542759 -420.541815 -420.580734  26.805 -1563.330742 -1572.415817 -1580.712741 -1460.143790
48563    gdb_48564              O=CC12C=CC3CC1C23       3.57145    1.555140    1.271550   2.7517   77.62 -0.2325 -0.0238  0.2086   988.6360  0.136877 -384.672459 -384.665490 -384.664546 -384.703756  27.986 -1776.804284 -1787.541590 -1797.024506 -1660.559496
48564    gdb_48565              O=CC12C=CC3CC1N23       3.74199    1.518430    1.257080   3.4061   73.63 -0.2282 -0.0304  0.1978   982.8791  0.125326 -400.714302 -400.707482 -400.706538 -400.745498  27.079 -1654.456971 -1664.398597 -1673.288517 -1544.526180
48565    gdb_48566              O=CC12C=CC3CN1C23       3.69861    1.526740    1.256680   3.6694   74.18 -0.2433 -0.0293  0.2140   981.4930  0.125202 -400.708231 -400.701406 -400.700462 -400.739431  27.148 -1650.647364 -1660.585852 -1669.475772 -1540.719083
48566    gdb_48567              O=CC12C=CC3OC1C23       3.67718    1.577640    1.292570   2.4167   72.40 -0.2298 -0.0276  0.2022   945.2170  0.112111 -420.589567 -420.582603 -420.581658 -420.620801  27.241 -1588.455575 -1597.418286 -1605.714582 -1485.286193
48567    gdb_48568              O=CC12N=CN3CC1C23       3.82383    1.601300    1.319880   2.3899   69.33 -0.2468 -0.0378  0.2090   929.8708  0.113511 -416.760131 -416.753443 -416.752499 -416.791247  26.074 -1534.610910 -1543.746186 -1552.043110 -1431.007292
48568    gdb_48569            O=CC12CC(C1)(C2)C#C       5.50590    0.926790    0.909120   2.3660   82.60 -0.2535 -0.0344  0.2192  1285.5930  0.134577 -384.616629 -384.608390 -384.607445 -384.649701  31.299 -1741.770456 -1751.710826 -1761.193115 -1626.639497
48569    gdb_48570            O=CC12CC(C1)(C2)C#N       5.48450    0.929600    0.911640   2.6962   76.38 -0.2680 -0.0493  0.2186  1255.7279  0.124409 -400.722232 -400.714349 -400.713405 -400.755150  29.182 -1659.433118 -1668.707701 -1677.597621 -1550.582897
48570    gdb_48571            O=CC12CC(C1)(N2)C#C       5.71400    0.938930    0.924830   1.9285   78.93 -0.2566 -0.0441  0.2125  1254.9526  0.122854 -400.648145 -400.639964 -400.639020 -400.681218  30.715 -1612.942859 -1622.030444 -1630.920364 -1504.189901
48571    gdb_48572            O=CC12CC(C1)(N2)C#N       5.69549    0.941280    0.926880   1.9687   72.77 -0.2750 -0.0601  0.2149  1226.2158  0.112564 -416.751640 -416.743801 -416.742857 -416.784574  28.666 -1529.282731 -1537.695744 -1545.992668 -1426.819924
48572    gdb_48573            O=CC12CC(C1)(O2)C#C       5.91386    0.948170    0.938350   2.3243   74.90 -0.2564 -0.0474  0.2090  1230.4464  0.109293 -420.524507 -420.516219 -420.515275 -420.558120  30.521 -1547.629839 -1555.761728 -1564.058652 -1445.953301
48573    gdb_48574            O=CC12CC(C1)(O2)C#N       5.90605    0.949490    0.939940   2.0878   68.87 -0.2797 -0.0635  0.2162  1202.8497  0.098903 -436.626149 -436.618180 -436.617236 -436.659816  28.519 -1462.806938 -1470.249822 -1477.953750 -1367.541659
48574    gdb_48575            O=CC12CC(C1)(C2)C=O       5.09859    0.916320    0.910130   1.7100   75.59 -0.2480 -0.0441  0.2039  1283.2614  0.134553 -421.791226 -421.782910 -421.781966 -421.824980  30.151 -1714.655792 -1724.547217 -1734.030133 -1599.696771
48575    gdb_48576            O=CC12CC(C1)(N2)C=O       4.96104    0.953170    0.915350   1.5639   71.87 -0.2547 -0.0607  0.1941  1251.4637  0.122721 -437.822845 -437.814527 -437.813583 -437.856804  29.667 -1585.892828 -1594.893817 -1603.783737 -1477.439820
48576    gdb_48577            O=CC12CC(C1)(O2)C=O       5.31121    0.946550    0.925800   0.5897   67.92 -0.2603 -0.0582  0.2021  1232.8435  0.108980 -457.699603 -457.691132 -457.690188 -457.734214  29.577 -1520.828302 -1528.844730 -1537.141654 -1419.521994
48577    gdb_48578              N=C1OC2(CC1C2)C=O       3.28649    1.410230    1.162060   3.6900   71.52 -0.2651 -0.0448  0.2203  1049.0067  0.124864 -437.879764 -437.872486 -437.871542 -437.911734  28.099 -1621.610013 -1631.263611 -1640.153531 -1511.908889
48578    gdb_48579            O=CC12CC(C1)C(=O)C2       3.99523    1.177230    1.090400   1.5732   73.19 -0.2440 -0.0364  0.2077  1111.4566  0.136223 -421.843309 -421.835737 -421.834793 -421.875743  29.026 -1747.338344 -1757.696635 -1767.179551 -1631.551010
48579    gdb_48580            O=CC12CC(C1)C(=O)N2       4.01683    1.222560    1.116010   1.3744   69.64 -0.2532 -0.0500  0.2031  1076.3041  0.125096 -437.899191 -437.891787 -437.890843 -437.931354  28.440 -1633.800630 -1643.375162 -1652.265082 -1524.220616
48580    gdb_48581            O=CC12CC(C1)C(=O)O2       4.12292    1.255320    1.128630   2.2580   65.48 -0.2707 -0.0556  0.2151  1049.2139  0.112508 -457.783336 -457.776006 -457.775061 -457.816257  27.275 -1573.371513 -1582.103929 -1590.400225 -1471.004715
48581    gdb_48582            O=CC12CC(N1)C(=O)C2       4.19864    1.195770    1.110580   2.7469   69.64 -0.2428 -0.0456  0.1973  1080.8142  0.124435 -437.875197 -437.867722 -437.866778 -437.907446  28.495 -1618.744179 -1628.274158 -1637.164078 -1509.218131
48582    gdb_48583            O=CC12CC(O1)C(=O)C2       3.69724    1.276350    1.114610   2.2992   65.52 -0.2460 -0.0548  0.1912  1059.4796  0.111409 -457.756372 -457.748864 -457.747920 -457.788917  28.012 -1556.451361 -1565.072079 -1573.369003 -1453.848619
48583    gdb_48584             O=CC12CC(C1)C1CC21       3.13763    1.470350    1.285220   2.8848   79.24 -0.2439 -0.0223  0.2216  1037.9144  0.160849 -385.859375 -385.852153 -385.851209 -385.891161  29.383 -1893.753136 -1906.108788 -1916.777696 -1764.444239
48584    gdb_48585             O=CC12CC(C1)C1CN21       3.20187    1.526390    1.321240   2.8494   75.65 -0.2456 -0.0291  0.2165  1000.4030  0.149079 -401.897417 -401.890332 -401.889387 -401.929086  28.540 -1769.020662 -1780.573103 -1790.648387 -1646.015720
48585    gdb_48586             O=CC12CC(C1)C1NC21       3.33572    1.452760    1.268010   2.9546   75.99 -0.2365 -0.0220  0.2145  1020.7640  0.149491 -401.900603 -401.893512 -401.892568 -401.932341  28.529 -1771.019906 -1782.568581 -1792.644493 -1648.058262
48586    gdb_48587             O=CC12CC(C1)C1OC21       3.38478    1.455040    1.273450   1.9695   71.67 -0.2509 -0.0296  0.2213  1001.2686  0.136689 -421.783487 -421.776475 -421.775531 -421.815225  27.809 -1709.799500 -1720.509196 -1729.992112 -1593.575421
48587    gdb_48588             O=CC12CC(C1)N1CC21       3.28222    1.461530    1.297330   1.3066   75.77 -0.2391 -0.0303  0.2088  1014.2935  0.149130 -401.895831 -401.888745 -401.887801 -401.927516  28.505 -1768.025433 -1779.577246 -1789.653158 -1645.030531
48588    gdb_48589             O=CC12CC(N1)C1NC21       3.29048    1.494880    1.302350   2.6659   72.96 -0.2301 -0.0318  0.1983   992.3751  0.137476 -417.928623 -417.921560 -417.920615 -417.960467  28.007 -1639.998537 -1650.675602 -1660.157891 -1523.480783
48589    gdb_48590             O=CC12CC(N1)C1OC21       3.36624    1.508460    1.329570   4.2909   68.50 -0.2416 -0.0389  0.2027   965.7786  0.124713 -437.811253 -437.804362 -437.803418 -437.842746  27.218 -1578.618744 -1588.515188 -1597.405108 -1468.618299
48590    gdb_48591             O=CC12CC(O1)C1CC21       3.21215    1.552780    1.348150   4.1060   72.17 -0.2519 -0.0302  0.2217   979.3384  0.136331 -421.780998 -421.773989 -421.773045 -421.812513  28.056 -1708.237630 -1718.949209 -1728.432125 -1591.873616
48591    gdb_48592             O=CC12CC(O1)C1NC21       3.14833    1.590010    1.339970   3.2024   68.45 -0.2394 -0.0386  0.2007   960.6294  0.124466 -437.815195 -437.808143 -437.807199 -437.847207  27.463 -1581.092384 -1590.887800 -1599.777720 -1471.417616
48592    gdb_48593             O=CC12CC(O1)C1OC21       3.20904    1.585860    1.347740   3.1363   64.37 -0.2569 -0.0446  0.2123   942.1818  0.111705 -457.696833 -457.689869 -457.688925 -457.728846  26.696 -1519.090102 -1528.052186 -1536.349110 -1416.153526
48593    gdb_48594             O=CC12CC(C1)C21CC1       2.48295    1.518470    1.239680   2.7667   81.45 -0.2464 -0.0308  0.2157  1088.8904  0.158826 -385.826947 -385.818921 -385.817976 -385.859808  31.105 -1873.404274 -1885.255409 -1895.923690 -1744.769949
48594    gdb_48595             O=CC12CC(C1)C21CN1       2.18350    1.906920    1.325910   2.5763   77.25 -0.2403 -0.0386  0.2017  1011.9603  0.147966 -401.871448 -401.863623 -401.862679 -401.904040  30.048 -1752.724881 -1763.812965 -1773.888877 -1630.299130
48595    gdb_48596             O=CC12CC(C1)C21CO1       2.55282    1.536940    1.247830   2.1191   74.07 -0.2488 -0.0349  0.2139  1045.9080  0.135079 -421.753640 -421.745895 -421.744950 -421.786303  29.394 -1691.070239 -1701.319971 -1710.802260 -1575.426605
48596    gdb_48597             O=CC12CC(N1)C21CN1       2.22280    1.865070    1.336420   2.0247   73.95 -0.2456 -0.0466  0.1990   996.5999  0.135898 -417.900651 -417.892765 -417.891820 -417.933768  29.581 -1622.445855 -1632.606481 -1642.088769 -1506.726920
48597    gdb_48598             O=CC12CC(N1)C21CO1       2.70166    1.496860    1.241090   2.3287   70.85 -0.2529 -0.0404  0.2125  1033.3229  0.123325 -437.782535 -437.774892 -437.773948 -437.815012  28.785 -1560.597940 -1570.022498 -1578.912418 -1451.214964
48598    gdb_48599             O=CC12CC(O1)C21CC1       2.59497    1.521540    1.249320   4.1813   74.44 -0.2462 -0.0399  0.2063  1054.1647  0.133956 -421.733216 -421.725312 -421.724368 -421.765853  30.142 -1678.253995 -1688.403953 -1697.886869 -1562.594046
48599    gdb_48600             O=CC12CC(O1)C21CN1       2.24031    1.843860    1.322470   0.9374   70.12 -0.2536 -0.0512  0.2024   989.0435  0.122770 -437.778677 -437.770839 -437.769895 -437.811460  29.261 -1558.177011 -1567.479204 -1576.369124 -1448.986052
48600    gdb_48601             O=CC12CC(O1)C21CO1       2.67745    1.527280    1.253810   2.7031   67.30 -0.2599 -0.0449  0.2150  1013.7756  0.110108 -457.658715 -457.651076 -457.650132 -457.691196  28.437 -1495.170714 -1503.709229 -1512.006153 -1392.527812
48601    gdb_48602             O=CC12CN(C1)C21CC1       2.63409    1.479440    1.234840   1.8151   77.49 -0.2303 -0.0403  0.1900  1073.4610  0.147018 -401.851295 -401.843365 -401.842421 -401.884108  30.424 -1740.078692 -1751.100888 -1761.176800 -1617.791621
48602    gdb_48603              O=CC12CC(C1)C2C#C       2.62469    1.377070    1.067990   2.4717   80.61 -0.2460 -0.0340  0.2121  1141.5690  0.134697 -384.612131 -384.603950 -384.603006 -384.645264  30.973 -1738.947921 -1748.924686 -1758.407602 -1623.855240
48603    gdb_48604              O=CC12CC(C1)C2C#N       2.66515    1.378380    1.074140   3.0282   74.87 -0.2639 -0.0489  0.2151  1113.7079  0.124443 -400.718593 -400.710769 -400.709825 -400.751557  28.892 -1657.149613 -1666.461219 -1675.351139 -1548.328257
48604    gdb_48605              O=CC12CC(N1)C2C#C       2.55919    1.429520    1.090900   2.0384   77.27 -0.2520 -0.0451  0.2070  1113.4672  0.122949 -400.642303 -400.634168 -400.633224 -400.675475  30.397 -1609.276951 -1618.393402 -1627.283322 -1500.586117
48605    gdb_48606              O=CC12CC(N1)C2C#N       2.60516    1.430840    1.097030   4.2573   71.50 -0.2718 -0.0606  0.2112  1085.5786  0.112680 -416.748606 -416.740828 -416.739884 -416.781606  28.335 -1527.378869 -1535.830160 -1544.127084 -1424.957477
48606    gdb_48607              O=CC12CC(O1)C2C#C       2.42998    1.518610    1.124640   2.0980   72.99 -0.2577 -0.0498  0.2079  1080.4895  0.109450 -420.519927 -420.511714 -420.510770 -420.553490  30.183 -1544.755848 -1552.934800 -1561.231724 -1443.047934
48607    gdb_48608              O=CC12CC(O1)C2C#N       2.30345    1.629180    1.156110   4.7648   67.27 -0.2789 -0.0640  0.2149  1039.2312  0.099091 -436.625183 -436.617305 -436.616361 -436.658795  28.130 -1462.200764 -1469.700752 -1477.404680 -1366.900972
48608    gdb_48609              O=CC12CN(C1)C2C#C       2.71484    1.366110    1.064420   1.6230   76.83 -0.2322 -0.0437  0.1885  1125.7433  0.122906 -400.631854 -400.623758 -400.622814 -400.664987  30.243 -1602.720109 -1611.861033 -1620.750953 -1494.004803
48609    gdb_48610              O=CC12CN(C1)C2C#N       2.75559    1.367690    1.070560   2.1355   71.10 -0.2520 -0.0592  0.1928  1098.3320  0.112560 -416.735906 -416.728157 -416.727213 -416.768869  28.223 -1519.409505 -1527.878993 -1536.175917 -1416.964895
48610    gdb_48611              O=CC12CC(C1)C=CC2       3.42418    1.396320    1.202650   2.5723   80.01 -0.2411 -0.0244  0.2166  1066.1328  0.160612 -385.897915 -385.890356 -385.889412 -385.929991  30.091 -1917.937333 -1930.081515 -1940.750423 -1788.810413
48611    gdb_48612              O=CC12CC(C1)N=CO2       3.69919    1.475270    1.256910   0.5948   68.12 -0.2574 -0.0485  0.2089   980.1093  0.125270 -437.884827 -437.877700 -437.876756 -437.916680  27.483 -1624.787091 -1634.535443 -1643.425363 -1515.012549
48612    gdb_48613              O=CC12CC(O1)C=CC2       3.43849    1.471820    1.225640   2.6423   72.49 -0.2486 -0.0423  0.2063  1018.2526  0.136242 -421.818010 -421.810661 -421.809717 -421.849845  28.833 -1731.462993 -1741.961219 -1751.444135 -1615.299782
48613    gdb_48614              N=C1OC2CC1(C2)C=O       2.68887    1.669200    1.241250   3.3017   70.24 -0.2580 -0.0368  0.2213   998.7945  0.125058 -437.882508 -437.875133 -437.874189 -437.914819  28.108 -1623.331898 -1632.924628 -1641.814548 -1513.844755
48614    gdb_48615              O=CC12CC(C1)CC2=O       2.58798    1.646460    1.224330   3.8508   72.92 -0.2443 -0.0330  0.2113  1028.3683  0.136238 -421.843310 -421.835696 -421.834752 -421.875840  29.014 -1747.338971 -1757.670907 -1767.153823 -1631.611879
48615    gdb_48616              O=CC12CC(C1)NC2=O       2.64302    1.668610    1.232980   4.4475   69.19 -0.2496 -0.0353  0.2143  1001.9745  0.125103 -437.900580 -437.893080 -437.892136 -437.932946  28.538 -1634.672240 -1644.186532 -1653.076452 -1525.219610
48616    gdb_48617              O=CC12CC(C1)OC2=O       2.70171    1.667350    1.246080   3.7517   65.22 -0.2661 -0.0457  0.2204   981.3850  0.112887 -457.782842 -457.775600 -457.774655 -457.815116  27.126 -1573.061524 -1581.849160 -1590.145457 -1470.288728
48617    gdb_48618              O=CC12CC(CC1=O)N2       2.61652    1.676420    1.259450   3.9236   69.65 -0.2387 -0.0368  0.2019   998.4452  0.124649 -437.879060 -437.871500 -437.870556 -437.911754  28.368 -1621.168246 -1630.644887 -1639.534807 -1511.921440
48618    gdb_48619              O=CC12CC(CC1=O)O2       2.64467    1.699910    1.270300   3.9219   65.94 -0.2445 -0.0440  0.2005   978.9760  0.111427 -457.756190 -457.748656 -457.747712 -457.788790  27.988 -1556.337154 -1564.941558 -1573.238482 -1453.768926
48619    gdb_48620              O=CC12CN(C1)CC2=O       2.62652    1.659950    1.233020   2.5368   69.80 -0.2357 -0.0402  0.1954  1005.6214  0.124677 -437.866629 -437.859170 -437.858226 -437.898989  28.126 -1613.367682 -1622.907701 -1631.797621 -1503.911287
48620    gdb_48621              O=CC12CC(C1)CC=C2       3.48126    1.382300    1.187520   2.7572   80.52 -0.2434 -0.0270  0.2164  1076.9410  0.160494 -385.898049 -385.890459 -385.889515 -385.930219  30.157 -1918.021419 -1930.146148 -1940.815056 -1788.953485
48621    gdb_48622              O=CC12CC(C1)OC=N2       3.75585    1.449030    1.243850   2.2833   68.30 -0.2513 -0.0389  0.2124   986.1848  0.125394 -437.887231 -437.880102 -437.879158 -437.919235  27.431 -1626.295623 -1636.042720 -1644.932640 -1516.615834
48622    gdb_48623              O=CC12CC(CC=C1)O2       3.44594    1.460910    1.220050   3.0327   73.08 -0.2446 -0.0411  0.2035  1027.2810  0.136292 -421.818523 -421.811208 -421.810264 -421.850235  28.791 -1731.784905 -1742.304466 -1751.787382 -1615.544511
48623    gdb_48624              O=CC12CN(C1)CC=C2       3.57015    1.402170    1.204520   2.8679   77.10 -0.2185 -0.0327  0.1858  1048.6071  0.148743 -401.922118 -401.914671 -401.913727 -401.954117  29.372 -1784.520762 -1795.846044 -1805.921956 -1661.722898
48624    gdb_48625               O=CC12CC(C1)CCC2       3.20713    1.331170    1.157950   2.8332   82.07 -0.2420 -0.0188  0.2232  1134.3602  0.184615 -387.105160 -387.097153 -387.096209 -387.137808  31.583 -2047.642816 -2061.282979 -2073.137879 -1905.503870
48625    gdb_48626               O=CC12CC(C1)CCO2       3.35038    1.407500    1.193070   3.0027   75.04 -0.2443 -0.0302  0.2141  1072.3390  0.160169 -423.023153 -423.015381 -423.014436 -423.055646  30.289 -1859.849452 -1871.859347 -1882.527628 -1730.728180
48626    gdb_48627               O=CC12CC(C1)COC2       3.33356    1.357800    1.187050   2.3078   75.60 -0.2479 -0.0277  0.2202  1079.0931  0.160432 -423.021233 -423.013438 -423.012494 -423.053795  30.002 -1858.644635 -1870.640097 -1881.309005 -1729.566661
48627    gdb_48628               O=CC12CC(C1)OCC2       3.38891    1.338600    1.177400   1.7375   75.21 -0.2435 -0.0266  0.2169  1082.6492  0.160424 -423.021399 -423.013659 -423.012715 -423.053792  30.171 -1858.748801 -1870.778777 -1881.447685 -1729.564779
48628    gdb_48629               O=CC12CC(C1)OCO2       3.54310    1.417500    1.217120   1.5134   67.92 -0.2543 -0.0391  0.2151  1020.3543  0.136132 -458.943294 -458.935830 -458.934886 -458.975518  28.774 -1673.403978 -1683.829413 -1693.312329 -1557.228844
48629    gdb_48630               O=CC12CC(CCC1)O2       3.25042    1.401500    1.179710   2.8606   74.84 -0.2456 -0.0340  0.2116  1082.8469  0.160369 -423.031737 -423.024001 -423.023056 -423.063995  30.272 -1865.235990 -1877.268475 -1887.936755 -1735.967253
48630    gdb_48631               O=CC12CC(COC1)N2       3.27917    1.428540    1.195700   2.6800   71.84 -0.2371 -0.0355  0.2017  1049.2658  0.149210 -439.064862 -439.057320 -439.056376 -439.097010  29.198 -1737.418054 -1748.683095 -1758.759007 -1614.457665
48631    gdb_48632               O=CC12CC(COC1)O2       3.34972    1.441460    1.214650   2.6663   68.22 -0.2465 -0.0435  0.2030  1026.5281  0.136185 -458.945672 -458.938167 -458.937223 -458.977807  28.696 -1674.896195 -1685.295901 -1694.778817 -1558.665213
48632    gdb_48633               O=CC12CN(C1)CCN2       3.40141    1.388870    1.184070   2.8218   75.16 -0.2069 -0.0328  0.1741  1074.2420  0.161578 -419.167359 -419.159640 -419.158696 -419.199731  30.210 -1789.464905 -1801.507430 -1812.176339 -1659.907515
48633    gdb_48634               O=CC12CN(C1)CCO2       3.43025    1.428430    1.203750   2.6514   71.38 -0.2185 -0.0385  0.1800  1046.2911  0.148406 -439.046409 -439.038719 -439.037775 -439.078974  29.493 -1725.838630 -1737.010800 -1747.086712 -1603.139913
48634    gdb_48635             O=CC12CC(C=C1)C2=O       2.68528    1.586650    1.336680   3.6140   72.24 -0.2529 -0.0421  0.2107   978.8046  0.111782 -420.618664 -420.611196 -420.610251 -420.650914  28.132 -1606.714204 -1615.360651 -1623.656947 -1504.182371
48635    gdb_48636             O=CC12NC(C=C1)C2=O       2.66448    1.631990    1.339820   2.9114   69.36 -0.2580 -0.0494  0.2086   958.0445  0.100081 -436.653800 -436.646344 -436.645400 -436.686101  27.609 -1480.158189 -1487.922985 -1495.626913 -1384.035733
48636    gdb_48637             O=CC12OC(C=C1)C2=O       2.69408    1.637540    1.353760   3.0338   65.47 -0.2654 -0.0537  0.2117   941.0610  0.087238 -456.534263 -456.526936 -456.525992 -456.566380  26.977 -1417.418584 -1424.375777 -1431.486708 -1327.918231
48637    gdb_48638             O=CC12CC(C=C1)C=C2       3.41692    1.506770    1.327940   2.8308   76.31 -0.2334 -0.0273  0.2061   984.8737  0.137022 -384.684490 -384.677488 -384.676544 -384.715957  28.368 -1784.353844 -1795.070443 -1804.553359 -1668.215734
48638    gdb_48639             O=CC12NC(C=C1)C=C2       3.46701    1.524250    1.364560   2.5235   72.09 -0.2242 -0.0345  0.1897   957.4618  0.125359 -400.717670 -400.710694 -400.709749 -400.749237  27.873 -1656.570422 -1666.414155 -1675.303448 -1546.872436
48639    gdb_48640             O=CC12OC(C=C1)C=C2       3.39683    1.562700    1.428430   4.1850   68.84 -0.2345 -0.0327  0.2018   929.4175  0.111992 -420.593332 -420.586457 -420.585513 -420.624594  27.429 -1590.818146 -1599.836706 -1608.133630 -1487.666334
48640    gdb_48641              O=CC12CC(CC1)C2=O       2.56979    1.553730    1.271270   3.7966   73.39 -0.2448 -0.0396  0.2052  1033.0089  0.136325 -421.840402 -421.832658 -421.831714 -421.872964  29.226 -1745.514175 -1755.764534 -1765.247450 -1629.807163
48641    gdb_48642              O=CC12CC(CN1)C2=O       2.61955    1.582650    1.306750   4.1982   70.28 -0.2378 -0.0437  0.1941  1001.7498  0.124752 -437.872121 -437.864509 -437.863565 -437.904490  28.662 -1616.813962 -1626.257972 -1635.147892 -1507.363214
48642    gdb_48643              O=CC12CC(CO1)C2=O       2.63351    1.615020    1.320210   3.7798   66.97 -0.2402 -0.0488  0.1914   980.0300  0.111577 -457.749505 -457.741946 -457.741002 -457.781915  28.020 -1552.142256 -1560.730972 -1569.027896 -1449.454801
48643    gdb_48644              O=CC12CC(OC1)C2=O       2.60662    1.583730    1.283550   3.0618   66.71 -0.2439 -0.0515  0.1923   990.6298  0.111835 -457.748618 -457.741058 -457.740113 -457.781083  27.935 -1551.585656 -1560.173744 -1568.470041 -1448.932714
48644    gdb_48645              O=CC12CCC(N1)C2=O       2.59884    1.564930    1.306190   4.1221   70.13 -0.2510 -0.0445  0.2064  1006.6981  0.124638 -437.876240 -437.868612 -437.867668 -437.908674  28.615 -1619.398671 -1628.832641 -1637.722561 -1509.988712
48645    gdb_48646              O=CC12CCC(O1)C2=O       2.59889    1.596260    1.299760   4.1476   66.79 -0.2561 -0.0441  0.2120   993.8633  0.111646 -457.753111 -457.745524 -457.744579 -457.785548  28.019 -1554.405054 -1562.976199 -1571.272496 -1451.734541
48646    gdb_48647              O=CC12CC1(CC2)C#C       2.37516    1.422530    1.120000   2.8196   83.17 -0.2399 -0.0320  0.2079  1133.7244  0.134176 -384.646185 -384.637686 -384.636742 -384.679315  32.141 -1760.317112 -1770.094330 -1779.577246 -1645.222549
48647    gdb_48648              O=CC12CC1(CC2)C#N       2.39712    1.426180    1.124700   4.1343   76.76 -0.2648 -0.0493  0.2155  1107.8572  0.124090 -400.751090 -400.742986 -400.742041 -400.784032  29.916 -1677.541773 -1686.677676 -1695.566969 -1568.706612
48648    gdb_48649              O=CC12CC1(CN2)C#C       2.49305    1.390160    1.112200   3.7732   79.59 -0.2382 -0.0328  0.2054  1120.7117  0.122684 -400.678917 -400.670578 -400.669633 -400.711923  31.413 -1632.252565 -1641.241004 -1650.130297 -1523.457565
48649    gdb_48650              O=CC12CC1(CN2)C#N       2.08107    1.781710    1.173810   5.6187   72.83 -0.2604 -0.0604  0.2000  1044.0294  0.112581 -416.785105 -416.777154 -416.776209 -416.817858  29.210 -1550.282320 -1558.625052 -1566.921348 -1447.705934
48650    gdb_48651              O=CC12CC1(CO2)C#C       2.56826    1.380550    1.127040   3.9009   76.18 -0.2487 -0.0431  0.2056  1099.3605  0.109836 -420.554554 -420.546317 -420.545373 -420.587526  30.616 -1566.484602 -1574.648494 -1582.945418 -1464.405831
48651    gdb_48652              O=CC12CC1(CO2)C#N       2.58726    1.386480    1.133330   3.4133   69.98 -0.2726 -0.0615  0.2111  1072.5557  0.099663 -436.657782 -436.649923 -436.648979 -436.690568  28.449 -1482.656930 -1490.168840 -1497.872768 -1386.838816
48652    gdb_48653              O=CC12CC1(NC2)C#N       2.46374    1.413900    1.143580   2.9398   74.24 -0.2494 -0.0552  0.1942  1083.0225  0.112544 -416.781247 -416.773249 -416.772305 -416.814101  29.334 -1547.861390 -1556.174629 -1564.471553 -1445.348382
48653    gdb_48654              O=CC12CC1(OC2)C#C       2.49960    1.405110    1.143600   2.4804   76.25 -0.2451 -0.0429  0.2022  1091.4206  0.109961 -420.556040 -420.547818 -420.546874 -420.588993  30.545 -1567.417081 -1575.590385 -1583.887309 -1465.326386
48654    gdb_48655              O=CC12CC1(OC2)C#N       2.52291    1.408250    1.147330   3.8674   69.81 -0.2718 -0.0617  0.2102  1066.7043  0.099619 -436.657192 -436.649317 -436.648372 -436.690003  28.492 -1482.286700 -1489.788570 -1497.491870 -1386.484273
48655    gdb_48656              O=CC12CCC1(N2)C#C       2.43835    1.420990    1.113970   2.9282   79.12 -0.2476 -0.0403  0.2074  1118.9994  0.122627 -400.684877 -400.676543 -400.675599 -400.717897  31.291 -1635.992519 -1644.984096 -1653.874016 -1527.206304
48656    gdb_48657              O=CC12CCC1(N2)C#N       2.45776    1.425490    1.118550   4.6029   72.83 -0.2697 -0.0584  0.2113  1093.3403  0.112359 -416.788401 -416.780417 -416.779472 -416.821273  29.206 -1552.350589 -1560.672614 -1568.968910 -1449.848877
48657    gdb_48658              O=CC12CCC1(O2)C#C       2.08393    1.807320    1.137300   3.7523   75.61 -0.2536 -0.0528  0.2008  1067.9793  0.109475 -420.558384 -420.550069 -420.549125 -420.591484  30.706 -1568.887962 -1577.002908 -1585.299832 -1466.889511
48658    gdb_48659              O=CC12CCC1(O2)C#N       2.49395    1.441570    1.104560   3.2357   69.65 -0.2808 -0.0696  0.2113  1082.0008  0.099240 -436.664790 -436.656850 -436.655906 -436.697646  28.716 -1487.054513 -1494.515595 -1502.219523 -1391.280324
48659    gdb_48660              O=CC12CC1(CC2)C=O       2.21724    1.578900    1.144370   3.6024   76.41 -0.2519 -0.0586  0.1933  1097.0540  0.134473 -421.825584 -421.817162 -421.816218 -421.858894  30.807 -1736.215747 -1746.040655 -1755.523571 -1620.978111
48660    gdb_48661              O=CC12CC1(NC2)C=O       2.27057    1.559650    1.155900   2.4601   73.96 -0.2378 -0.0674  0.1704  1075.1934  0.122842 -437.857119 -437.848770 -437.847826 -437.890408  30.272 -1607.400072 -1616.381608 -1625.271528 -1498.526633
48661    gdb_48662              O=CC12CC1(OC2)C=O       2.31638    1.546320    1.160730   2.3925   69.32 -0.2586 -0.0705  0.1881  1059.3459  0.110071 -457.736501 -457.728297 -457.727352 -457.769712  29.410 -1543.982129 -1552.166102 -1560.462398 -1441.797309
48662    gdb_48663              O=CC12CCC1(N2)C=O       2.53641    1.319840    1.129540   3.1995   73.15 -0.2619 -0.0623  0.1996  1117.8198  0.122878 -437.865904 -437.857643 -437.856699 -437.899122  30.072 -1612.912738 -1621.949495 -1630.839415 -1503.994746
48663    gdb_48664              O=CC12CCC1(O2)C=O       2.27543    1.601310    1.124100   3.5829   69.27 -0.2671 -0.0760  0.1912  1073.6167  0.109682 -457.738720 -457.730437 -457.729493 -457.772077  29.567 -1545.374572 -1553.508971 -1561.805895 -1443.281368
48664    gdb_48665             O=CC12CC1C(=O)C=C2       3.71025    1.223170    1.081570   2.3275   73.17 -0.2550 -0.0667  0.1883  1094.5340  0.112564 -420.655326 -420.647925 -420.646980 -420.687409  28.024 -1629.719939 -1638.408429 -1646.704725 -1527.083312
48665    gdb_48666             O=CC12CN1C(=O)C=C2       3.95052    1.268140    1.102070   2.7406   69.22 -0.2640 -0.0695  0.1945  1055.0024  0.100632 -436.698913 -436.691632 -436.690688 -436.730922  27.163 -1508.467003 -1516.341613 -1524.045541 -1412.161314
48666    gdb_48667             O=CC12NC1C(=O)C=C2       3.81816    1.231160    1.084740   1.6623   70.17 -0.2538 -0.0766  0.1773  1074.8175  0.100798 -436.687877 -436.680580 -436.679636 -436.719888  27.321 -1501.541813 -1509.406384 -1517.110312 -1405.237380
48667    gdb_48668             O=CC12OC1C(=O)C=C2       3.93189    1.231960    1.083770   0.6724   65.40 -0.2634 -0.0914  0.1720  1060.4600  0.087951 -456.564862 -456.557593 -456.556649 -456.596918  26.758 -1436.619732 -1443.613320 -1450.724252 -1347.081100
48668    gdb_48669              N=C1OCC2(CC12)C=O       3.55430    1.221370    1.093880   2.0529   72.19 -0.2615 -0.0394  0.2221  1110.2123  0.125034 -437.904320 -437.896677 -437.895733 -437.936737  28.691 -1637.019124 -1646.443681 -1655.333601 -1527.598497
48669    gdb_48670              N=C1OCC2(CN12)C=O       3.73636    1.262340    1.115380   2.7292   67.90 -0.2658 -0.0506  0.2152  1072.5863  0.112892 -453.938798 -453.931234 -453.930290 -453.971263  27.905 -1510.050208 -1518.635158 -1526.932082 -1407.037075
48670    gdb_48671              N=C1OCC2(NC12)C=O       3.67587    1.223850    1.093420   1.6207   69.64 -0.2653 -0.0519  0.2135  1092.6904  0.113368 -453.940479 -453.932982 -453.932038 -453.972767  27.920 -1511.105050 -1519.732044 -1528.028968 -1407.980849
48671    gdb_48672              N=C1OCC2(OC12)C=O       3.81727    1.220790    1.090130   0.6236   65.21 -0.2752 -0.0613  0.2139  1079.1686  0.100487 -473.819998 -473.812546 -473.811602 -473.852301  27.311 -1447.773077 -1455.539756 -1463.243684 -1351.395852
48672    gdb_48673              O=CC12CC1C(=O)CC2       3.29569    1.192910    1.084810   2.5295   74.20 -0.2504 -0.0421  0.2083  1139.3936  0.135958 -421.863480 -421.855620 -421.854676 -421.896123  29.811 -1759.995828 -1770.173396 -1779.656312 -1644.339644
48673    gdb_48674              O=CC12CC1C(=O)CN2       3.45769    1.234430    1.079790   3.1701   70.39 -0.2459 -0.0486  0.1973  1109.9316  0.124192 -437.898186 -437.890329 -437.889385 -437.930878  29.366 -1633.169984 -1642.460254 -1651.350174 -1523.921922
48674    gdb_48675              O=CC12CC1C(=O)CO2       3.47518    1.238440    1.109660   2.6844   67.78 -0.2566 -0.0499  0.2068  1086.2148  0.111082 -457.770562 -457.762810 -457.761866 -457.803309  28.561 -1565.355713 -1573.823320 -1582.120244 -1462.879729
48675    gdb_48676              O=CC12CC1C(=O)NC2       3.57246    1.205170    1.073890   2.2739   70.80 -0.2512 -0.0349  0.2163  1114.9554  0.125399 -437.931282 -437.923569 -437.922625 -437.963724  29.000 -1653.938021 -1663.318654 -1672.208574 -1544.533082
48676    gdb_48677              O=CC12CC1C(=O)OC2       3.62034    1.218390    1.085830   3.3912   66.79 -0.2735 -0.0463  0.2272  1091.7355  0.112905 -457.805317 -457.797837 -457.796893 -457.837628  27.701 -1587.164789 -1595.803078 -1604.100002 -1484.415210
48677    gdb_48678              O=CC12CCC(=O)C1N2       3.40150    1.197320    1.086390   2.0947   70.57 -0.2569 -0.0529  0.2041  1119.3214  0.124470 -437.901790 -437.894017 -437.893072 -437.934442  29.049 -1635.431526 -1644.774508 -1653.663800 -1526.158364
48678    gdb_48679              O=CC12CCC(=O)C1O2       3.54436    1.193860    1.082180   0.8219   67.06 -0.2580 -0.0620  0.1960  1106.3720  0.111469 -457.781060 -457.773356 -457.772412 -457.813669  28.448 -1571.943303 -1580.441030 -1588.737954 -1469.380722
48679    gdb_48680              O=CC12CN1C(=O)CC2       3.53284    1.258700    1.081010   2.2867   69.80 -0.2612 -0.0417  0.2195  1100.4949  0.123967 -437.904461 -437.896626 -437.895681 -437.937425  28.978 -1637.107603 -1646.411679 -1655.300971 -1528.030223
48680    gdb_48681              O=CC12CN1C(=O)NC2       3.74244    1.250520    1.099380   3.2861   66.74 -0.2658 -0.0455  0.2204  1074.6762  0.113312 -453.969422 -453.961768 -453.960824 -454.001896  28.268 -1529.267043 -1537.795518 -1546.092442 -1426.259559
48681    gdb_48682              O=CC12CN1C(=O)OC2       3.79459    1.263620    1.110300   3.5597   62.75 -0.2802 -0.0568  0.2233  1052.7011  0.100851 -473.842395 -473.835007 -473.834063 -473.874703  26.882 -1461.827396 -1469.634236 -1477.338164 -1365.453309
48682    gdb_48683              O=CC12CNC(=O)C1N2       3.68194    1.207820    1.078220   2.2729   66.94 -0.2585 -0.0450  0.2134  1094.8253  0.113891 -453.969027 -453.961413 -453.960469 -454.001439  28.246 -1529.019177 -1537.572753 -1545.869677 -1425.972787
48683    gdb_48684              O=CC12CNC(=O)C1O2       3.85255    1.204840    1.066780   1.6459   63.84 -0.2592 -0.0570  0.2022  1084.9629  0.100788 -473.846365 -473.838811 -473.837866 -473.878721  27.711 -1464.318607 -1472.021280 -1479.724580 -1367.974640
48684    gdb_48685              O=CC12COC(=O)C1N2       3.73136    1.220760    1.091680   2.0807   63.11 -0.2769 -0.0570  0.2199  1071.2418  0.101433 -473.842214 -473.834855 -473.833911 -473.874462  26.906 -1461.713817 -1469.538854 -1477.242782 -1365.302079
48685    gdb_48686              O=CC12COC(=O)C1O2       3.88255    1.216950    1.083280   2.2272   59.85 -0.2817 -0.0690  0.2127  1061.0148  0.088299 -493.718427 -493.711126 -493.710182 -493.750642  26.366 -1396.307299 -1403.280179 -1410.391111 -1306.612417
48686    gdb_48687              O=CC12CC(C#C)C1N2       4.95657    0.991780    0.909960   2.6178   77.25 -0.2538 -0.0338  0.2200  1248.7610  0.122915 -400.682293 -400.674016 -400.673071 -400.715415  30.831 -1634.371036 -1643.398380 -1652.287673 -1525.648827
48687    gdb_48688              O=CC12CC(C#C)C1O2       5.61026    0.963280    0.898280   3.5107   74.29 -0.2617 -0.0490  0.2126  1251.9068  0.109618 -420.553254 -420.544943 -420.543999 -420.586531  30.355 -1565.668840 -1573.786297 -1582.083221 -1463.781459
48688    gdb_48689              O=CC12CC(C#N)C1N2       4.95135    0.994870    0.910780   1.6257   71.69 -0.2686 -0.0485  0.2200  1221.1998  0.112613 -416.788136 -416.780219 -416.779274 -416.821084  28.764 -1552.184300 -1560.548367 -1568.844664 -1449.730278
48689    gdb_48690              O=CC12CC(C#N)C1O2       5.23048    0.981530    0.903370   3.0963   68.67 -0.2803 -0.0613  0.2191  1217.6220  0.099580 -436.664094 -436.656231 -436.655287 -436.697021  28.214 -1486.617767 -1494.127167 -1501.831095 -1390.888131
48690    gdb_48691              O=CC12CC1C(C2)C#C       2.84968    1.188020    0.980230   3.0104   80.88 -0.2480 -0.0228  0.2252  1221.8659  0.134331 -384.640087 -384.631714 -384.630770 -384.673287  31.695 -1756.490562 -1766.346846 -1775.829762 -1641.439925
48691    gdb_48692              O=CC12CC1C(C2)C#N       2.88039    1.188280    0.982210   4.9984   75.38 -0.2622 -0.0363  0.2259  1194.8857  0.124114 -400.746662 -400.738659 -400.737715 -400.779676  29.574 -1674.763163 -1683.962445 -1692.852365 -1565.973182
48692    gdb_48693              O=CC12CC1C(N2)C#C       2.98411    1.185330    0.980740   3.9276   77.51 -0.2409 -0.0236  0.2173  1205.0322  0.122647 -400.672187 -400.663946 -400.663002 -400.705250  31.083 -1628.029430 -1637.079365 -1645.969285 -1519.270198
48693    gdb_48694              O=CC12CC1C(N2)C#N       2.99929    1.191230    0.984930   5.8546   71.95 -0.2575 -0.0376  0.2198  1176.1896  0.112324 -416.777569 -416.769678 -416.768734 -416.810452  29.052 -1545.553412 -1553.933795 -1562.230719 -1443.058602
48694    gdb_48695              O=CC12CC1C(O2)C#C       2.73881    1.334180    1.043440   4.1976   73.73 -0.2525 -0.0320  0.2204  1137.0432  0.109817 -420.548366 -420.540230 -420.539286 -420.581400  30.244 -1562.601576 -1570.828847 -1579.125771 -1460.561710
48695    gdb_48696              O=CC12CC1C(O2)C#N       2.75120    1.342130    1.049590   5.8331   68.29 -0.2683 -0.0473  0.2210  1109.2570  0.099433 -436.651349 -436.643551 -436.642607 -436.684211  28.246 -1478.620164 -1486.170353 -1493.874281 -1382.849741
48696    gdb_48697              O=CC12CN1C(C2)C#C       2.97829    1.194110    0.998510   2.7077   77.31 -0.2529 -0.0372  0.2157  1192.2520  0.122396 -400.673166 -400.664904 -400.663960 -400.706274  30.940 -1628.643761 -1637.680518 -1646.570438 -1519.912767
48697    gdb_48698              O=CC12CN1C(C2)C#N       2.99809    1.198160    1.002420   5.1278   71.70 -0.2686 -0.0519  0.2168  1164.2801  0.112076 -416.777825 -416.769916 -416.768972 -416.810760  28.891 -1545.714054 -1554.083142 -1562.380066 -1443.251875
48698    gdb_48699             O=CC12CC1C1(CC1)C2       3.58367    1.147600    1.005570   3.1637   83.07 -0.2422 -0.0176  0.2246  1222.6443  0.158731 -385.861583 -385.853445 -385.852500 -385.894313  31.666 -1895.138676 -1906.919530 -1917.587810 -1766.422147
48699    gdb_48700             O=CC12CC1C1(CC1)O2       3.48434    1.256900    1.065290   4.1808   75.95 -0.2395 -0.0278  0.2117  1144.5027  0.134074 -421.773185 -421.765284 -421.764340 -421.805704  30.413 -1703.334902 -1713.486743 -1722.969659 -1587.600908
48700    gdb_48701             O=CC12CC1C1(CN1)C2       3.65565    1.151080    1.010140   3.3937   79.42 -0.2477 -0.0231  0.2245  1195.5609  0.147528 -401.903803 -401.895830 -401.894886 -401.936435  30.742 -1773.027935 -1784.023147 -1794.099059 -1650.627284
48701    gdb_48702             O=CC12CC1C1(CO1)C2       3.71315    1.151850    1.011100   1.9681   75.19 -0.2536 -0.0272  0.2264  1175.6352  0.134794 -421.786998 -421.779133 -421.778189 -421.819603  29.962 -1712.002684 -1722.177115 -1731.660031 -1596.322655
48702    gdb_48703             O=CC12CC3(CC3)C1N2       3.74907    1.138180    1.004880   3.2502   78.97 -0.2465 -0.0270  0.2195  1205.9534  0.147362 -401.902276 -401.894266 -401.893322 -401.934931  30.829 -1772.069728 -1783.041723 -1793.117635 -1649.683510
48703    gdb_48704             O=CC12CC3(CC3)C1O2       4.70156    1.041150    0.991790   4.0148   75.75 -0.2551 -0.0410  0.2142  1216.9945  0.134076 -421.774310 -421.766278 -421.765334 -421.807096  30.332 -1704.040850 -1714.110487 -1723.593403 -1588.474400
48704    gdb_48705             O=CC12CC3(CN3)C1N2       3.83234    1.141230    1.008560   2.3591   74.88 -0.2511 -0.0316  0.2195  1179.5331  0.136148 -417.943230 -417.935377 -417.934433 -417.975827  29.885 -1649.164561 -1659.345894 -1668.828810 -1533.119321
48705    gdb_48706             O=CC12CC3(CN3)C1O2       4.81617    1.043660    0.994380   4.5282   71.69 -0.2565 -0.0452  0.2113  1191.3630  0.122781 -437.814056 -437.806179 -437.805234 -437.846767  29.422 -1580.377651 -1589.655372 -1598.544665 -1471.141512
48706    gdb_48707             O=CC12CC3(CO3)C1N2       3.89848    1.142470    1.011000   1.7919   71.17 -0.2578 -0.0364  0.2214  1158.7014  0.123371 -437.826305 -437.818563 -437.817619 -437.858850  29.139 -1588.064009 -1597.426443 -1606.316363 -1478.723703
48707    gdb_48708             O=CC12CC3(CO3)C1O2       4.90568    1.045130    0.996960   4.0473   68.00 -0.2656 -0.0501  0.2154  1169.9053  0.110054 -457.696413 -457.688655 -457.687711 -457.729064  28.642 -1518.826549 -1527.290390 -1535.587314 -1416.290323
48708    gdb_48709             O=CC12CN1C1(CC1)C2       3.79986    1.169380    1.038370   2.8511   78.72 -0.2450 -0.0329  0.2121  1180.0753  0.146809 -401.897977 -401.889960 -401.889015 -401.930576  30.934 -1769.372067 -1780.339669 -1790.414954 -1646.950709
48709    gdb_48710               O=CC12CC1C1CC1C2       3.52141    1.326630    1.136270   3.0515   79.88 -0.2420 -0.0134  0.2285  1106.9318  0.160651 -385.887992 -385.880517 -385.879573 -385.919786  30.132 -1911.710561 -1923.907453 -1934.576362 -1782.406684
48710    gdb_48711               O=CC12CC1C1CC1O2       3.60799    1.403120    1.192570   4.0967   73.18 -0.2413 -0.0188  0.2225  1044.3913  0.135822 -421.799213 -421.791911 -421.790967 -421.830941  28.924 -1719.667707 -1730.195425 -1739.678341 -1603.437352
48711    gdb_48712               O=CC12CC1C1CN1C2       3.55708    1.355810    1.156420   3.6622   76.31 -0.2283 -0.0219  0.2064  1075.7200  0.148859 -401.922320 -401.914953 -401.914008 -401.954078  29.233 -1784.647519 -1796.023002 -1806.098286 -1661.698425
48712    gdb_48713               O=CC12CC1C1NC1C2       3.60829    1.345630    1.149960   3.3051   76.51 -0.2427 -0.0129  0.2298  1075.5579  0.149357 -401.933222 -401.925945 -401.925000 -401.964858  29.193 -1791.488622 -1802.920581 -1812.995865 -1668.462972
48713    gdb_48714               O=CC12CC1C1OC1C2       3.64132    1.357060    1.158370   2.0006   72.49 -0.2511 -0.0207  0.2304  1051.5754  0.136551 -421.817749 -421.810564 -421.809620 -421.849353  28.423 -1731.299214 -1741.900351 -1751.383267 -1614.991048
48714    gdb_48715               O=CC12CC1N1CC1C2       3.64210    1.346190    1.154020   2.7636   76.49 -0.2430 -0.0202  0.2228  1075.7183  0.148724 -401.921997 -401.914635 -401.913691 -401.953719  29.296 -1784.444833 -1795.823454 -1805.899366 -1661.473150
48715    gdb_48716               O=CC12CC3CC3C1N2       3.65479    1.325980    1.140000   3.3573   75.85 -0.2389 -0.0230  0.2159  1086.9213  0.149080 -401.929148 -401.921769 -401.920825 -401.960907  29.396 -1788.932150 -1800.300103 -1810.376015 -1665.983684
48716    gdb_48717               O=CC12CC3CC3C1O2       3.85057    1.323520    1.146940   2.6092   72.65 -0.2533 -0.0367  0.2166  1068.1487  0.136213 -421.814660 -421.807376 -421.806432 -421.846366  28.690 -1729.360838 -1739.899852 -1749.382768 -1613.116679
48717    gdb_48718               O=CC12CC3NC3C1N2       3.76303    1.347640    1.157020   4.0921   72.35 -0.2404 -0.0221  0.2184  1053.4582  0.138012 -417.976347 -417.969204 -417.968260 -418.007910  28.300 -1669.945776 -1680.572641 -1690.055557 -1553.251692
48718    gdb_48719               O=CC12CC3NC3C1O2       4.33319    1.287880    1.145390   4.9187   69.27 -0.2519 -0.0397  0.2122  1050.5884  0.124362 -437.844808 -437.837551 -437.836607 -437.876652  27.958 -1599.674808 -1609.341584 -1618.231504 -1489.894619
48719    gdb_48720               O=CC12CC3OC3C1N2       3.78962    1.357860    1.164160   2.4012   68.32 -0.2484 -0.0303  0.2181  1030.8831  0.125179 -437.859033 -437.851976 -437.851032 -437.890566  27.562 -1608.601124 -1618.393402 -1627.283322 -1498.625779
48720    gdb_48721               O=CC12CC3OC3C1O2       3.90665    1.349510    1.160270   2.3850   65.23 -0.2616 -0.0443  0.2173  1021.2387  0.111797 -457.733036 -457.725976 -457.725032 -457.764632  27.116 -1541.807811 -1550.709653 -1559.006577 -1438.609563
48721    gdb_48722               O=CC12CN1C1CC1C2       3.63722    1.360160    1.163430   2.9500   75.86 -0.2417 -0.0253  0.2164  1072.5318  0.148560 -401.920337 -401.912950 -401.912006 -401.952122  29.416 -1783.403168 -1794.766101 -1804.842013 -1660.471018
48722    gdb_48723               O=CC12CN3CC3C1N2       3.69523    1.352960    1.159730   3.1600   72.30 -0.2278 -0.0318  0.1960  1056.3436  0.137327 -417.962370 -417.955113 -417.954169 -417.994081  28.467 -1661.175083 -1671.730412 -1681.213328 -1544.573870
48723    gdb_48724               O=CC12CN3CC3C1O2       4.41148    1.289220    1.156550   2.2318   69.01 -0.2361 -0.0477  0.1883  1044.6519  0.124276 -437.843092 -437.835846 -437.834902 -437.874945  27.778 -1598.598003 -1608.271682 -1617.161602 -1488.823461
48724    gdb_48725               O=CC12CC1C1CC2C1       2.95365    1.639600    1.336770   3.0839   79.94 -0.2437 -0.0129  0.2308  1002.1708  0.161488 -385.867298 -385.860293 -385.859349 -385.898595  28.908 -1898.724890 -1911.216711 -1921.885619 -1769.109141
48725    gdb_48726               O=CC12CC1C1CC2O1       3.03468    1.647520    1.343090   4.1234   72.28 -0.2476 -0.0199  0.2277   969.4624  0.137103 -421.783129 -421.776246 -421.775302 -421.814429  27.687 -1709.574852 -1720.365497 -1729.848413 -1593.075924
48726    gdb_48727               O=CC12CC1C1CN2C1       3.54694    1.501650    1.336370   3.4067   76.09 -0.2376 -0.0236  0.2140   988.2681  0.149547 -401.889833 -401.882919 -401.881975 -401.921034  28.210 -1764.261634 -1775.921379 -1785.997291 -1640.963018
48727    gdb_48728               O=CC12CN1C1CC2C1       3.59475    1.472310    1.313540   3.8350   76.16 -0.2374 -0.0322  0.2052  1000.9977  0.149250 -401.898086 -401.891089 -401.890145 -401.929475  28.332 -1769.440466 -1781.048127 -1791.124039 -1646.259821
48728    gdb_48729               O=CC12NC1C1CC2C1       3.06676    1.619900    1.339420   2.5720   77.18 -0.2465 -0.0257  0.2208   985.0297  0.149895 -401.908235 -401.901377 -401.900433 -401.939443  28.072 -1775.809054 -1787.503940 -1797.579852 -1652.514831
48729    gdb_48730               O=CC12NC1C1CC2O1       3.15129    1.628210    1.345680   3.3356   69.63 -0.2513 -0.0337  0.2176   952.1747  0.125369 -437.822811 -437.816058 -437.815114 -437.854030  26.924 -1585.871493 -1595.854533 -1604.744453 -1475.699110
48730    gdb_48731               O=CC12OC1C1CC2C1       3.13051    1.611050    1.340030   2.6247   72.47 -0.2584 -0.0358  0.2226   971.6825  0.137039 -421.789918 -421.783086 -421.782142 -421.821175  27.497 -1713.835011 -1724.657658 -1734.140574 -1597.309099
48731    gdb_48732               O=CC12OC1C1CC2O1       3.21898    1.616060    1.344100   2.7576   65.00 -0.2530 -0.0447  0.2083   939.7951  0.112543 -457.702482 -457.695768 -457.694824 -457.733729  26.341 -1522.634901 -1531.753862 -1540.050786 -1419.217653
48732    gdb_48733               O=CC12CC1C1CCC21       3.29952    1.347550    1.165150   3.2240   81.05 -0.2390 -0.0166  0.2223  1104.4862  0.159988 -385.853326 -385.845772 -385.844828 -385.885289  30.116 -1889.957334 -1902.104653 -1912.773561 -1760.759506
48733    gdb_48734               O=CC12CC1C1CCN21       4.08686    1.267910    1.165290   3.3847   77.08 -0.2306 -0.0289  0.2017  1085.8631  0.148169 -401.888977 -401.881531 -401.880587 -401.920817  29.281 -1763.724486 -1775.050396 -1785.126308 -1640.826848
48734    gdb_48735               O=CC12CC1C1COC21       3.41760    1.375590    1.195100   3.9257   73.70 -0.2436 -0.0237  0.2199  1052.4001  0.136209 -421.774865 -421.767568 -421.766624 -421.806709  28.359 -1704.389118 -1714.919974 -1724.402890 -1588.231554
48735    gdb_48736               O=CC12CC1C1OCC21       3.44056    1.371340    1.180330   1.7001   73.58 -0.2477 -0.0263  0.2213  1051.9042  0.136201 -421.775699 -421.768430 -421.767486 -421.807496  28.338 -1704.912460 -1715.460886 -1724.943802 -1588.725404
48736    gdb_48737               O=CC12CC1N1CCC21       3.40653    1.371300    1.180750   3.3411   77.39 -0.2282 -0.0238  0.2044  1075.2659  0.148286 -401.887932 -401.880506 -401.879562 -401.919829  29.189 -1763.068739 -1774.407199 -1784.483111 -1640.206870
48737    gdb_48738               O=CC12CN1C1CCC21       4.14122    1.249630    1.149570   4.0130   76.87 -0.2357 -0.0401  0.1956  1096.1824  0.147999 -401.884212 -401.876708 -401.875763 -401.916150  29.412 -1760.734406 -1772.023920 -1782.099205 -1637.898264
48738    gdb_48739               O=CC12CN1C1COC21       4.33966    1.266080    1.171840   2.9760   69.68 -0.2443 -0.0473  0.1971  1046.2775  0.124100 -437.804208 -437.796960 -437.796015 -437.836023  27.685 -1574.197943 -1583.870367 -1592.759659 -1464.399556
48739    gdb_48740               O=CC12NC1C1CCC21       4.18843    1.241230    1.153790   2.5778   77.98 -0.2344 -0.0356  0.1988  1096.0667  0.148486 -401.893696 -401.886241 -401.885297 -401.925546  29.306 -1766.685701 -1778.005963 -1788.081875 -1643.794338
48740    gdb_48741               O=CC12NC1C1COC21       3.50929    1.388980    1.196940   4.1424   71.19 -0.2472 -0.0359  0.2113  1032.4330  0.124416 -437.809362 -437.802191 -437.801247 -437.841128  27.612 -1577.432124 -1587.152866 -1596.042786 -1467.602989
48741    gdb_48742               O=CC12NC1C1OCC21       3.64159    1.346210    1.180330   1.8701   71.11 -0.2471 -0.0376  0.2095  1038.2245  0.124461 -437.810259 -437.803123 -437.802179 -437.841967  27.579 -1577.995000 -1587.737705 -1596.627625 -1468.129469
48742    gdb_48743               O=CC12OC1C1CCC21       4.21202    1.244090    1.155030   3.7967   73.61 -0.2531 -0.0437  0.2095  1083.9507  0.135178 -421.769638 -421.762119 -421.761175 -421.801810  28.800 -1701.109128 -1711.500677 -1720.983593 -1585.157387
48743    gdb_48744               O=CC12OC1C1COC21       3.60287    1.392300    1.207480   3.7690   66.51 -0.2530 -0.0474  0.2055  1013.7108  0.111600 -457.690778 -457.683651 -457.682707 -457.722580  26.949 -1515.290535 -1524.150335 -1532.447259 -1412.221555
48744    gdb_48745               O=CC12OC1C1OCC21       4.50599    1.241580    1.160060   3.5294   66.27 -0.2580 -0.0532  0.2048  1040.1929  0.111360 -457.685874 -457.678689 -457.677745 -457.717787  26.993 -1512.213231 -1521.036635 -1529.333559 -1409.213904
48745    gdb_48746               O=CC12CC1C=CC2=O       2.71538    1.656740    1.181010   3.6994   72.02 -0.2487 -0.0676  0.1811  1010.3177  0.112624 -420.655965 -420.648512 -420.647568 -420.688032  27.998 -1630.120917 -1638.776777 -1647.073701 -1527.474250
48746    gdb_48747               O=CC12CN1C=CC2=O       2.73874    1.713970    1.202770   3.4495   68.94 -0.2509 -0.0692  0.1817   981.0980  0.100609 -436.689873 -436.682535 -436.681591 -436.721902  27.179 -1502.794321 -1510.633164 -1518.337092 -1406.501183
48747    gdb_48748               O=CC12NC1C=CC2=O       2.81554    1.663510    1.175390   3.5091   68.64 -0.2515 -0.0777  0.1738   992.8479  0.101179 -436.689879 -436.682578 -436.681634 -436.721776  27.168 -1502.798086 -1510.660147 -1518.364075 -1406.422117
48748    gdb_48749               O=CC12OC1C=CC2=O       2.62149    1.761230    1.249690   4.7542   64.77 -0.2539 -0.0884  0.1654   957.8539  0.087812 -456.561585 -456.554253 -456.553309 -456.593667  26.804 -1434.563385 -1441.517440 -1448.628372 -1345.041069
48749    gdb_48750                O=CC12CC1C=CCC2       3.00108    1.370480    1.131730   2.8612   82.02 -0.2354 -0.0186  0.2168  1121.9351  0.160577 -385.911075 -385.903230 -385.902286 -385.943310  30.867 -1926.195351 -1938.160065 -1948.828973 -1797.168206
48750    gdb_48751                O=CC12CC1C=CCO2       3.09704    1.446280    1.186110   4.0353   75.58 -0.2349 -0.0220  0.2130  1058.5338  0.135856 -421.818491 -421.810829 -421.809884 -421.850644  29.595 -1731.764825 -1742.066640 -1751.548929 -1615.801162
48751    gdb_48752                O=CC12CC1N=COC2       3.15338    1.437830    1.168470   1.7620   71.17 -0.2445 -0.0313  0.2132  1038.7675  0.125241 -437.892783 -437.885186 -437.884241 -437.925282  28.232 -1629.779552 -1639.232976 -1648.122268 -1520.410381
48752    gdb_48753                O=CC12CCC=CC1N2       3.08370    1.374000    1.136490   3.1986   78.07 -0.2341 -0.0278  0.2063  1101.1327  0.149113 -401.951567 -401.943812 -401.942868 -401.983791  30.124 -1803.000274 -1814.132284 -1824.208196 -1680.343600
48753    gdb_48754                O=CC12CCC=CC1O2       3.21615    1.369400    1.136750   2.4837   74.67 -0.2473 -0.0389  0.2084  1085.6800  0.136157 -421.834403 -421.826728 -421.825784 -421.866600  29.464 -1741.749748 -1752.043406 -1761.526322 -1625.813696
48754    gdb_48755              N=C1CC2(CC2O1)C=O       3.20388    1.312350    1.059430   3.5965   71.66 -0.2588 -0.0338  0.2250  1112.5701  0.124332 -437.901552 -437.893913 -437.892969 -437.934035  28.943 -1635.282179 -1644.709247 -1653.599167 -1525.902968
48755    gdb_48756              N=C1CC2CC2(O1)C=O       3.83291    1.229150    1.065590   0.9084   71.33 -0.2606 -0.0405  0.2201  1113.9147  0.124029 -437.902458 -437.894733 -437.893789 -437.935007  29.119 -1635.850702 -1645.223804 -1654.113724 -1526.512906
48756    gdb_48757              N=C1NC2(CC2O1)C=O       2.98211    1.461380    1.106290   4.0739   69.11 -0.2352 -0.0440  0.1912  1060.2173  0.112767 -453.953062 -453.945556 -453.944612 -453.985157  28.716 -1519.000996 -1527.622342 -1535.919266 -1415.755685
48757    gdb_48758              N=C1OC2CC2(O1)C=O       4.17598    1.248160    1.086130   2.1442   64.42 -0.2644 -0.0512  0.2132  1064.8435  0.100013 -473.826503 -473.819143 -473.818198 -473.858638  27.462 -1451.855023 -1459.679433 -1467.382733 -1355.372377
48758    gdb_48759              O=CC12CC(=O)CC1N2       3.11787    1.282560    1.041190   2.4088   69.81 -0.2572 -0.0397  0.2176  1123.9966  0.123860 -437.903601 -437.895824 -437.894880 -437.936338  29.201 -1636.567945 -1645.908416 -1654.798336 -1527.348121
48759    gdb_48760              O=CC12CC(=O)CC1O2       4.25975    1.142900    1.002770   2.1358   66.34 -0.2604 -0.0517  0.2086  1134.3963  0.110708 -457.781019 -457.773205 -457.772261 -457.814001  28.632 -1571.917575 -1580.346276 -1588.643200 -1469.589055
48760    gdb_48761              O=CC12CC1CC(=O)C2       3.02836    1.282580    1.040210   3.4902   73.71 -0.2511 -0.0298  0.2213  1143.4256  0.135373 -421.863556 -421.855667 -421.854723 -421.896352  29.972 -1760.043518 -1770.202889 -1779.685805 -1644.483343
48761    gdb_48762              O=CC12CC1CC(=O)N2       2.85732    1.407970    1.072720   4.3217   71.14 -0.2493 -0.0361  0.2132  1099.8329  0.124550 -437.930479 -437.922690 -437.921746 -437.963087  29.483 -1653.434132 -1662.767073 -1671.656993 -1544.133359
48762    gdb_48763              O=CC12CC1CC(=O)O2       2.87422    1.448690    1.111760   5.5878   66.96 -0.2664 -0.0368  0.2296  1065.0914  0.111988 -457.800971 -457.793496 -457.792552 -457.833298  28.027 -1584.437635 -1593.079061 -1601.375985 -1481.698096
48763    gdb_48764              O=CC12CC1NC(=O)C2       3.12402    1.308600    1.050880   4.5281   70.54 -0.2504 -0.0319  0.2185  1113.5765  0.124743 -437.929571 -437.921866 -437.920922 -437.962018  29.300 -1652.864354 -1662.250006 -1671.139926 -1543.462552
48764    gdb_48765              O=CC12CC1NC(=O)N2       2.95171    1.446980    1.098900   4.8759   67.42 -0.2505 -0.0411  0.2095  1060.8486  0.113066 -453.985686 -453.977941 -453.976997 -454.018038  29.220 -1539.472850 -1547.944221 -1556.241145 -1436.388809
48765    gdb_48766              O=CC12CC1NC(=O)O2       4.11716    1.238700    1.079330   3.0602   62.84 -0.2656 -0.0487  0.2169  1063.5672  0.100555 -473.861294 -473.853791 -473.852847 -473.893492  27.843 -1473.686689 -1481.421365 -1489.125293 -1377.243576
48766    gdb_48767              O=CC12CC1OC(=O)C2       3.17609    1.322000    1.060480   3.8230   66.52 -0.2695 -0.0395  0.2300  1090.8274  0.112156 -457.803998 -457.796541 -457.795597 -457.836291  27.986 -1586.337104 -1594.989826 -1603.286750 -1483.576231
48767    gdb_48768              O=CC12CC1OC(=O)N2       3.01147    1.456870    1.104920   4.5540   63.73 -0.2652 -0.0494  0.2158  1040.8982  0.100814 -473.861032 -473.853687 -473.852742 -473.893044  27.613 -1473.522281 -1481.356104 -1489.059404 -1376.962451
48768    gdb_48769              O=CC12CC1OC(=O)O2       3.10042    1.465770    1.128740   5.5044   59.79 -0.2788 -0.0505  0.2283  1017.0855  0.088189 -493.729895 -493.722784 -493.721839 -493.761887  26.175 -1403.503572 -1410.595679 -1417.705983 -1313.668756
48769    gdb_48770              O=CC12CN1CC(=O)C2       3.09764    1.312290    1.054870   2.6548   69.79 -0.2460 -0.0392  0.2068  1112.9917  0.123397 -437.895126 -437.887343 -437.886399 -437.927864  29.218 -1631.249806 -1640.586512 -1649.476432 -1522.030610
48770    gdb_48771               O=CC12CC1CC1CC21       3.34146    1.355390    1.199940   2.9579   79.28 -0.2467 -0.0206  0.2261  1085.8786  0.160383 -385.886187 -385.878590 -385.877646 -385.918124  30.312 -1910.577907 -1922.698244 -1933.367152 -1781.363764
48771    gdb_48772               O=CC12CC1CC1CN21       3.34801    1.415000    1.241830   3.4428   75.79 -0.2408 -0.0216  0.2191  1045.1073  0.148474 -401.922624 -401.915184 -401.914240 -401.954393  29.483 -1784.838281 -1796.167956 -1806.243868 -1661.896091
48772    gdb_48773               O=CC12CC1CC1NC21       2.85983    1.505170    1.261030   2.5076   76.48 -0.2429 -0.0143  0.2286  1041.1295  0.149353 -401.933010 -401.925692 -401.924748 -401.964693  29.257 -1791.355590 -1802.761821 -1812.837733 -1668.359433
48773    gdb_48774               O=CC12CC1CC1OC21       2.91979    1.506750    1.270740   3.0590   72.46 -0.2520 -0.0215  0.2305  1020.4348  0.136497 -421.816788 -421.809531 -421.808587 -421.848489  28.541 -1730.696177 -1741.252134 -1750.735050 -1614.448880
48774    gdb_48775               O=CC12CC1CN1CC21       2.86492    1.515120    1.252870   3.5164   76.09 -0.2307 -0.0226  0.2081  1042.3601  0.148863 -401.921828 -401.914445 -401.913501 -401.953596  29.283 -1784.338784 -1795.704227 -1805.780139 -1661.395966
48775    gdb_48776               O=CC12CC1OC1CC21       3.53462    1.377580    1.222580   2.6857   72.44 -0.2491 -0.0265  0.2226  1036.0704  0.135945 -421.801060 -421.793724 -421.792780 -421.832774  28.949 -1720.826716 -1731.333099 -1740.816015 -1604.587576
48776    gdb_48777               O=CC12CN1CC1CC21       3.42043    1.385180    1.216630   3.8962   75.62 -0.2314 -0.0332  0.1983  1058.3835  0.148367 -401.916379 -401.908840 -401.907896 -401.948471  29.537 -1780.919488 -1792.187039 -1802.262951 -1658.179982
48777    gdb_48778               O=CC12CN1CC1NC21       3.51226    1.395170    1.235620   4.4895   72.70 -0.2336 -0.0327  0.2010  1029.8074  0.136967 -417.960398 -417.953048 -417.952104 -417.992274  28.648 -1659.937635 -1670.434606 -1679.917522 -1543.439962
48778    gdb_48779               O=CC12CN1CC1OC21       3.57232    1.400910    1.245650   2.9743   68.73 -0.2383 -0.0400  0.1983  1007.8832  0.124146 -437.843808 -437.836553 -437.835608 -437.875635  27.886 -1599.047299 -1608.715330 -1617.604623 -1489.256442
48779    gdb_48780               O=CC12NC1CC1CC21       3.49018    1.380530    1.212730   2.4443   76.47 -0.2466 -0.0339  0.2127  1057.1260  0.149329 -401.932545 -401.925240 -401.924295 -401.964114  29.211 -1791.063798 -1802.478187 -1812.553471 -1667.996106
48780    gdb_48781               O=CC12NC1CC1NC21       3.56681    1.382180    1.211870   3.5834   73.50 -0.2373 -0.0343  0.2029  1038.5843  0.137652 -417.967664 -417.960457 -417.959513 -417.999189  28.489 -1664.497115 -1675.083820 -1684.566736 -1547.779186
48781    gdb_48782               O=CC12NC1CC1OC21       2.99723    1.517440    1.265230   3.3680   69.94 -0.2600 -0.0360  0.2240  1003.3774  0.124720 -437.851130 -437.844012 -437.843068 -437.882719  27.747 -1603.641920 -1613.395920 -1622.285840 -1493.701716
48782    gdb_48783               O=CC12NC1CN1CC21       3.65390    1.380240    1.223750   0.8331   72.95 -0.2356 -0.0425  0.1930  1031.4198  0.137568 -417.966998 -417.959825 -417.958881 -417.998491  28.278 -1664.079194 -1674.687234 -1684.170150 -1547.341185
48783    gdb_48784               O=CC12OC1CC1CC21       2.97206    1.502700    1.255330   2.6653   72.46 -0.2569 -0.0371  0.2198  1028.2724  0.136314 -421.814342 -421.807077 -421.806133 -421.846027  28.639 -1729.161290 -1739.712227 -1749.195143 -1612.903953
48784    gdb_48785               O=CC12OC1CC1NC21       3.01765    1.515250    1.259360   2.9348   69.35 -0.2484 -0.0381  0.2102  1007.4662  0.124635 -437.850206 -437.843039 -437.842095 -437.881852  27.911 -1603.062102 -1612.785354 -1621.675274 -1493.157665
48785    gdb_48786               O=CC12OC1CC1OC21       3.08055    1.518100    1.269950   3.2869   65.36 -0.2644 -0.0452  0.2192   986.7013  0.111840 -457.732719 -457.725637 -457.724693 -457.764345  27.138 -1541.608890 -1550.496928 -1558.793852 -1438.429468
48786    gdb_48787               O=CC12OC1CN1CC21       3.69906    1.384690    1.222530   2.1810   68.86 -0.2382 -0.0483  0.1899  1019.0952  0.124204 -437.842986 -437.835740 -437.834796 -437.874844  27.811 -1598.531487 -1608.205166 -1617.095086 -1488.760082
48787    gdb_48788               O=CC12CC1CC21CC1       2.71383    1.444660    1.146040   2.9897   81.46 -0.2433 -0.0239  0.2194  1121.2722  0.158670 -385.859146 -385.850952 -385.850008 -385.891821  31.743 -1893.609436 -1905.355150 -1916.024058 -1764.858395
48788    gdb_48789               O=CC12CC1CC21CN1       2.72973    1.465940    1.150940   2.0105   77.99 -0.2421 -0.0314  0.2107  1095.6244  0.147409 -401.899882 -401.891845 -401.890901 -401.932466  30.830 -1770.567472 -1781.522524 -1791.598436 -1648.136701
48789    gdb_48790               O=CC12CC1CC21CO1       2.72033    1.497850    1.156430   3.2521   74.15 -0.2454 -0.0295  0.2158  1074.5883  0.134705 -421.784067 -421.776126 -421.775182 -421.816631  30.073 -1710.163455 -1720.290196 -1729.773112 -1594.457698
48790    gdb_48791               O=CC12CC1OC21CC1       2.88016    1.445340    1.149680   1.9021   74.49 -0.2437 -0.0319  0.2118  1082.2751  0.134169 -421.774112 -421.766174 -421.765230 -421.806543  30.451 -1703.916603 -1714.045226 -1723.528142 -1588.127388
48791    gdb_48792               O=CC12CN1CC21CC1       2.76695    1.464630    1.152220   3.8193   77.53 -0.2388 -0.0410  0.1978  1098.9636  0.146830 -401.890865 -401.882763 -401.881818 -401.923575  30.917 -1764.909223 -1775.823487 -1785.898772 -1642.557518
48792    gdb_48793               O=CC12CN1CC21CN1       2.78441    1.485670    1.158210   3.2734   74.16 -0.2403 -0.0481  0.1922  1073.1968  0.135531 -417.930928 -417.922990 -417.922046 -417.963520  30.006 -1641.444945 -1651.572940 -1661.055856 -1525.396568
48793    gdb_48794               O=CC12CN1CC21CO1       2.77554    1.518630    1.164970   4.0826   70.38 -0.2498 -0.0466  0.2031  1051.6174  0.122848 -437.814626 -437.806797 -437.805853 -437.847151  29.245 -1580.735332 -1590.043173 -1598.933093 -1471.382476
48794    gdb_48795               O=CC12NC1CC21CC1       2.82012    1.446820    1.149200   2.7085   78.55 -0.2375 -0.0352  0.2024  1100.3789  0.147414 -401.897574 -401.889598 -401.888654 -401.929991  30.825 -1769.119181 -1780.112511 -1790.188423 -1646.583616
48795    gdb_48796               O=CC12NC1CC21CN1       2.84529    1.462300    1.153120   1.1117   75.03 -0.2430 -0.0428  0.2002  1075.6682  0.136078 -417.937588 -417.929753 -417.928809 -417.969935  29.953 -1645.624155 -1655.816783 -1665.299699 -1529.422038
48796    gdb_48797               O=CC12NC1CC21CO1       2.84649    1.486400    1.157310   2.0756   71.13 -0.2485 -0.0415  0.2070  1055.6510  0.123347 -437.821552 -437.813796 -437.812852 -437.853920  29.209 -1585.081459 -1594.435108 -1603.325028 -1475.630084
48797    gdb_48798               O=CC12OC1CC21CC1       2.77078    1.467960    1.147180   3.9530   74.28 -0.2563 -0.0421  0.2142  1087.8244  0.134153 -421.773089 -421.765062 -421.764117 -421.805817  30.320 -1703.274662 -1713.347436 -1722.829725 -1587.671816
48798    gdb_48799               O=CC12OC1CC21CN1       2.79577    1.482430    1.150620   2.3810   70.76 -0.2540 -0.0503  0.2037  1063.5974  0.122779 -437.812585 -437.804692 -437.803748 -437.845256  29.461 -1579.454586 -1588.722266 -1597.612186 -1470.193346
48799    gdb_48800               O=CC12OC1CC21CO1       2.79098    1.507930    1.154790   3.1517   66.89 -0.2569 -0.0486  0.2083  1043.7747  0.110112 -457.696001 -457.688209 -457.687265 -457.728635  28.694 -1518.568015 -1527.010521 -1535.307445 -1416.021122
48800    gdb_48801                O=CC12CC1CC2C#C       2.21222    1.509230    1.136780   3.1925   80.41 -0.2485 -0.0240  0.2245  1122.9055  0.134405 -384.641132 -384.632738 -384.631794 -384.674260  31.683 -1757.146309 -1766.989415 -1776.472331 -1642.050491
48801    gdb_48802                O=CC12CC1CC2C#N       2.22146    1.525100    1.147230   5.1109   74.98 -0.2645 -0.0388  0.2257  1093.8719  0.124203 -400.748419 -400.740397 -400.739453 -400.781367  29.555 -1675.865696 -1685.053055 -1693.942975 -1567.034300
48802    gdb_48803                O=CC12CC1NC2C#N       2.21493    1.558250    1.144970   5.3016   72.16 -0.2512 -0.0415  0.2097  1074.6073  0.112438 -416.778070 -416.770128 -416.769184 -416.810958  29.104 -1545.867794 -1554.216174 -1562.513098 -1443.376122
48803    gdb_48804                O=CC12CC1OC2C#C       2.29542    1.523660    1.142850   2.6089   73.30 -0.2549 -0.0331  0.2218  1082.9129  0.109961 -420.551700 -420.543530 -420.542586 -420.584700  30.233 -1564.693692 -1572.899627 -1581.196551 -1462.632490
48804    gdb_48805                O=CC12CC1OC2C#N       2.31052    1.536780    1.154140   4.6678   67.84 -0.2730 -0.0493  0.2237  1054.4285  0.099602 -436.655129 -436.647307 -436.646363 -436.687952  28.215 -1480.992149 -1488.527277 -1496.231205 -1385.197252
48805    gdb_48806                O=CC12CN1CC2C#C       2.25753    1.527130    1.129490   2.6208   76.19 -0.2520 -0.0396  0.2124  1103.5433  0.122659 -400.674346 -400.666064 -400.665120 -400.707444  30.838 -1629.384222 -1638.408429 -1647.298349 -1520.646952
48806    gdb_48807                O=CC12CN1CC2C#N       2.26686    1.542480    1.140350   3.4312   70.94 -0.2702 -0.0549  0.2153  1074.4246  0.112403 -416.780416 -416.772507 -416.771563 -416.813321  28.739 -1547.339930 -1555.709018 -1564.005942 -1444.858925
48807    gdb_48808                O=CC12NC1CC2C#C       2.22589    1.526420    1.125540   3.0749   77.90 -0.2517 -0.0351  0.2167  1109.8711  0.122704 -400.676385 -400.668120 -400.667176 -400.709433  30.962 -1630.663713 -1639.698587 -1648.588507 -1521.895068
48808    gdb_48809                O=CC12NC1CC2C#N       2.24020    1.540660    1.137380   5.9104   72.48 -0.2697 -0.0499  0.2198  1080.1297  0.112498 -416.783457 -416.775565 -416.774621 -416.816314  28.844 -1549.248185 -1557.627940 -1565.924864 -1446.737060
48809    gdb_48810                O=CC12OC1CC2C#C       2.23468    1.548930    1.134320   2.6904   73.26 -0.2590 -0.0458  0.2131  1089.4664  0.109821 -420.558024 -420.549800 -420.548856 -420.591125  30.328 -1568.662058 -1576.834108 -1585.131032 -1466.664236
48810    gdb_48811                O=CC12OC1CC2C#N       2.24911    1.563610    1.145430   5.3425   67.91 -0.2805 -0.0612  0.2193  1060.4247  0.099590 -436.664073 -436.656223 -436.655279 -436.696981  28.213 -1486.604589 -1494.122147 -1501.826075 -1390.863031
48811    gdb_48812                O=CC12CC1CC=CC2       3.00370    1.366950    1.113840   2.9686   81.59 -0.2414 -0.0145  0.2269  1130.7043  0.160407 -385.912032 -385.904130 -385.903186 -385.944460  30.826 -1926.795877 -1938.724824 -1949.393732 -1797.889841
48812    gdb_48813                O=CC12CC1CN=CO2       3.09918    1.466410    1.186640   3.2786   70.73 -0.2592 -0.0295  0.2297  1037.9160  0.124762 -437.887947 -437.880403 -437.879459 -437.920316  28.304 -1626.744919 -1636.231600 -1645.121520 -1517.294172
48813    gdb_48814                O=CC12CC1OC=NC2       3.08576    1.440080    1.163320   3.0617   69.99 -0.2535 -0.0316  0.2219  1043.6429  0.124959 -437.889610 -437.882059 -437.881115 -437.922003  28.300 -1627.788466 -1637.270755 -1646.160675 -1518.352779
48814    gdb_48815                O=CC12CC=CCC1N2       3.09712    1.372970    1.119270   3.2038   77.55 -0.2423 -0.0233  0.2190  1108.3606  0.149025 -401.953884 -401.946090 -401.945146 -401.986277  30.029 -1804.454213 -1815.561750 -1825.637662 -1681.903588
48815    gdb_48816                O=CC12CC=CCC1O2       3.14587    1.380930    1.113530   2.5179   74.22 -0.2503 -0.0365  0.2138  1096.9144  0.135901 -421.836632 -421.828891 -421.827946 -421.869059  29.453 -1743.148466 -1753.400708 -1762.882997 -1627.356740
48816    gdb_48817                O=CC12CN1CC=CC2       3.09786    1.403810    1.137770   3.0038   77.75 -0.2384 -0.0233  0.2150  1095.3607  0.148246 -401.943111 -401.935273 -401.934329 -401.975548  30.180 -1797.694058 -1808.773985 -1818.849897 -1675.171044
48817    gdb_48818                N=C1NCC2OC12C=O       2.70826    1.644590    1.153890   5.3116   67.87 -0.2430 -0.0478  0.1951  1026.3814  0.112487 -453.939687 -453.931682 -453.930738 -453.972638  29.036 -1510.608063 -1518.916282 -1527.213206 -1407.899900
48818    gdb_48819                N=C1OCC2CC12C=O       2.68952    1.610370    1.162370   3.3368   70.93 -0.2581 -0.0348  0.2233  1038.0693  0.125011 -437.904915 -437.897209 -437.896265 -437.937335  28.753 -1637.392492 -1646.777516 -1655.667436 -1527.973747
48819    gdb_48820                N=C1OCC2NC12C=O       2.78513    1.627270    1.157540   3.3191   67.96 -0.2632 -0.0502  0.2130  1018.8095  0.113720 -453.942963 -453.935484 -453.934540 -453.975093  27.797 -1512.663783 -1521.302072 -1529.598996 -1409.440435
48820    gdb_48821                N=C1OCC2OC12C=O       2.80471    1.630660    1.158210   3.7918   63.86 -0.2662 -0.0587  0.2075  1006.5687  0.100373 -473.816433 -473.808878 -473.807934 -473.848959  27.353 -1445.536007 -1453.238053 -1460.941981 -1349.298717
48821    gdb_48822                O=CC12CC1CCC2=O       2.58315    1.589760    1.133010   3.6516   73.26 -0.2440 -0.0319  0.2122  1073.7018  0.136098 -421.863625 -421.855704 -421.854759 -421.896228  29.822 -1760.086816 -1770.226107 -1779.708395 -1644.405532
48822    gdb_48823                O=CC12CC1CNC2=O       2.62110    1.618460    1.157160   4.4060   69.77 -0.2490 -0.0324  0.2166  1041.0848  0.125350 -437.930916 -437.923101 -437.922156 -437.963421  29.083 -1653.708353 -1663.024979 -1671.914272 -1544.342947
48823    gdb_48824                O=CC12CC1COC2=O       2.69840    1.612080    1.166070   3.5643   65.78 -0.2657 -0.0442  0.2215  1020.0536  0.112870 -457.805504 -457.797942 -457.796997 -457.837853  27.770 -1587.282133 -1595.868966 -1604.165263 -1484.556400
48824    gdb_48825                O=CC12CC1NCC2=O       2.62443    1.594310    1.134380   3.1538   71.05 -0.2301 -0.0308  0.1994  1051.6973  0.124634 -437.898148 -437.890313 -437.889369 -437.930655  29.368 -1633.146138 -1642.450214 -1651.340134 -1523.781987
48825    gdb_48826                O=CC12CC1OCC2=O       2.65187    1.607020    1.142050   2.2674   66.71 -0.2540 -0.0400  0.2140  1031.2991  0.111441 -457.773974 -457.766191 -457.765247 -457.806588  28.527 -1567.496774 -1575.944928 -1584.241852 -1464.937331
48826    gdb_48827                O=CC12CN1CCC2=O       2.57366    1.666620    1.186730   4.8263   70.06 -0.2428 -0.0359  0.2069  1033.2905  0.123673 -437.888874 -437.880955 -437.880011 -437.921855  29.205 -1627.326620 -1636.577985 -1645.467905 -1518.259908
48827    gdb_48828                O=CC12NC1CCC2=O       2.67976    1.604800    1.133020   3.1402   70.24 -0.2461 -0.0463  0.1998  1051.9413  0.124738 -437.903499 -437.895773 -437.894829 -437.935869  28.916 -1636.503939 -1645.876413 -1654.766333 -1527.053819
48828    gdb_48829                O=CC12NC1CNC2=O       2.71344    1.630790    1.150510   4.2966   66.76 -0.2482 -0.0479  0.2002  1023.1239  0.113954 -453.968654 -453.961014 -453.960069 -454.000961  28.226 -1528.785116 -1537.322376 -1545.618673 -1425.672838
48829    gdb_48830                O=CC12NC1COC2=O       2.80011    1.624870    1.159060   3.8290   62.81 -0.2677 -0.0601  0.2077  1001.9223  0.101484 -473.842096 -473.834739 -473.833795 -473.874192  26.868 -1461.639771 -1469.466063 -1477.169991 -1365.132652
48830    gdb_48831                O=CC12OC1CCC2=O       2.59923    1.651020    1.185000   4.6653   66.53 -0.2482 -0.0472  0.2010  1023.0683  0.111223 -457.777108 -457.769293 -457.768349 -457.809858  28.544 -1569.463387 -1577.891461 -1586.188385 -1466.989285
48831    gdb_48832                O=CC12OC1CNC2=O       2.73081    1.633320    1.150620   4.8062   62.62 -0.2532 -0.0571  0.1960  1011.3367  0.100617 -473.841975 -473.834269 -473.833325 -473.874636  27.790 -1461.563842 -1469.171134 -1476.875062 -1365.411266
48832    gdb_48833                O=CC12OC1COC2=O       2.63156    1.720400    1.227040   5.4259   59.30 -0.2711 -0.0595  0.2116   967.2342  0.088093 -493.714719 -493.707354 -493.706410 -493.746989  26.427 -1393.980496 -1400.913215 -1408.024147 -1304.320127
48833    gdb_48834                O=CC12CC1CCC=C2       2.75614    1.436370    1.135790   3.2815   82.22 -0.2385 -0.0136  0.2248  1125.2043  0.160544 -385.907046 -385.899121 -385.898176 -385.939540  30.877 -1923.667118 -1935.581631 -1946.249911 -1794.802497
48834    gdb_48835                O=CC12CC1COC=N2       3.58476    1.373490    1.160880   2.6235   70.35 -0.2477 -0.0285  0.2192  1041.2230  0.125001 -437.894809 -437.887267 -437.886323 -437.926965  28.338 -1631.050886 -1640.538822 -1649.428742 -1521.466479
48835    gdb_48836                O=CC12CC1OCC=C2       2.91367    1.466290    1.159470   1.8734   75.30 -0.2461 -0.0221  0.2240  1068.6889  0.135949 -421.820625 -421.812871 -421.811927 -421.852997  29.582 -1733.103929 -1743.348014 -1752.830930 -1617.277691
48836    gdb_48837                O=CC12CN1CCC=C2       2.82572    1.482280    1.166690   3.1880   78.46 -0.2299 -0.0224  0.2075  1086.9835  0.148286 -401.938929 -401.931074 -401.930130 -401.971414  30.206 -1795.069816 -1806.139074 -1816.214986 -1672.576921
48837    gdb_48838                O=CC12NC1CCC=C2       2.84777    1.435370    1.132930   2.7620   79.28 -0.2476 -0.0295  0.2181  1107.5408  0.148997 -401.947631 -401.939860 -401.938916 -401.980027  30.027 -1800.530399 -1811.652368 -1821.728280 -1677.981656
48838    gdb_48839                O=CC12OC1CCC=C2       2.95140    1.418400    1.120490   3.1727   74.57 -0.2542 -0.0376  0.2166  1099.0597  0.136044 -421.829319 -421.821509 -421.820565 -421.861957  29.526 -1738.559493 -1748.768437 -1758.251353 -1622.900171
48839    gdb_48840                 O=CC12CC1CCCC2       2.71351    1.335440    1.107150   3.0869   83.15 -0.2448 -0.0126  0.2322  1183.0979  0.184507 -387.115436 -387.107253 -387.106309 -387.148111  32.278 -2054.091098 -2067.620820 -2079.475720 -1911.969095
48840    gdb_48841                 O=CC12CC1CCCO2       2.79555    1.408770    1.161510   4.2522   76.62 -0.2393 -0.0141  0.2252  1117.3225  0.159775 -423.025433 -423.017396 -423.016452 -423.058110  31.075 -1861.280173 -1873.123778 -1883.792686 -1732.274363
48841    gdb_48842                 O=CC12CC1CCOC2       2.84402    1.372830    1.138110   3.0815   76.30 -0.2479 -0.0199  0.2281  1122.6389  0.160622 -423.032608 -423.024663 -423.023719 -423.065154  30.639 -1865.782550 -1877.683886 -1888.352794 -1736.694536
48842    gdb_48843                 O=CC12CC1COCC2       2.85043    1.351310    1.126130   3.0445   76.17 -0.2500 -0.0195  0.2305  1129.2643  0.160463 -423.030741 -423.022810 -423.021866 -423.063262  30.661 -1864.610991 -1876.521111 -1887.190019 -1735.507289
48843    gdb_48844                 O=CC12CC1COCO2       2.92874    1.434760    1.183940   4.2569   69.33 -0.2505 -0.0219  0.2286  1063.0367  0.136025 -458.946089 -458.938376 -458.937432 -458.978537  29.249 -1675.157866 -1685.427051 -1694.909967 -1559.123294
48844    gdb_48845                 O=CC12CC1OCCC2       2.78642    1.387050    1.141830   1.8770   76.37 -0.2493 -0.0201  0.2292  1119.9083  0.159993 -423.031030 -423.022998 -423.022054 -423.063690  30.981 -1864.792341 -1876.639083 -1887.307991 -1735.775863
48845    gdb_48846                 O=CC12CC1OCCN2       2.95463    1.403570    1.141480   2.2573   73.46 -0.2192 -0.0189  0.2004  1094.6449  0.148044 -439.064908 -439.056898 -439.055954 -439.097525  30.775 -1737.446919 -1748.418287 -1758.494199 -1614.780832
48846    gdb_48847                 O=CC12CC1OCCO2       2.85711    1.467240    1.198870   2.8089   69.93 -0.2437 -0.0220  0.2216  1055.1951  0.135324 -458.938905 -458.931040 -458.930096 -458.971584  29.689 -1670.649841 -1680.823645 -1690.306561 -1554.760224
48847    gdb_48848                 O=CC12CC1OCOC2       2.92862    1.422200    1.171600   1.5782   69.09 -0.2562 -0.0290  0.2272  1061.8728  0.136432 -458.953600 -458.945908 -458.944963 -458.985961  29.143 -1679.871086 -1690.153448 -1699.635737 -1563.781921
48848    gdb_48849                 O=CC12CCCCC1N2       2.79226    1.335360    1.108520   3.4333   79.18 -0.2409 -0.0209  0.2200  1163.3983  0.172967 -403.157273 -403.149171 -403.148227 -403.189954  31.558 -1931.740021 -1944.431390 -1955.693294 -1795.999156
48849    gdb_48850                 O=CC12CCCCC1O2       2.93224    1.326970    1.101790   2.7304   75.91 -0.2531 -0.0338  0.2193  1150.0510  0.160064 -423.042850 -423.034826 -423.033881 -423.075478  30.911 -1872.209497 -1884.061260 -1894.729540 -1743.172939
48850    gdb_48851                 O=CC12CCOCC1N2       3.06096    1.360990    1.105670   2.2456   72.48 -0.2493 -0.0271  0.2222  1107.5700  0.149242 -439.076440 -439.068703 -439.067759 -439.108774  29.713 -1744.683353 -1755.826030 -1765.901942 -1621.839681
48851    gdb_48852                 O=CC12CCOCC1O2       3.09372    1.337350    1.120500   1.8009   69.07 -0.2604 -0.0414  0.2190  1096.9249  0.135986 -458.956692 -458.948914 -458.947970 -458.989173  29.323 -1681.811344 -1692.039740 -1701.522656 -1565.797480
48852    gdb_48853                 O=CC12CN1CCCC2       2.77178    1.374790    1.133310   3.1988   79.42 -0.2321 -0.0211  0.2110  1146.8368  0.172282 -403.146733 -403.138593 -403.137649 -403.179470  31.640 -1925.126076 -1937.793600 -1949.055504 -1789.420352
48853    gdb_48854                 O=CC12CN1CCOC2       2.91696    1.409450    1.161480   2.5821   72.59 -0.2358 -0.0294  0.2064  1088.5981  0.148510 -439.062789 -439.054933 -439.053988 -439.095306  29.920 -1736.117228 -1747.185231 -1757.260516 -1613.388390
48854    gdb_48855                 O=CC12COCCC1N2       2.92528    1.401990    1.115140   3.4778   72.57 -0.2502 -0.0284  0.2217  1105.8787  0.149053 -439.072398 -439.064637 -439.063693 -439.104727  29.826 -1742.146962 -1753.274579 -1763.350491 -1619.300152
48855    gdb_48856                 O=CC12COCCC1O2       2.97801    1.382340    1.136470   2.8821   69.21 -0.2556 -0.0416  0.2140  1089.1874  0.135999 -458.955495 -458.947702 -458.946758 -458.988002  29.313 -1681.060215 -1691.279200 -1700.762116 -1565.062667
48856    gdb_48857              O=CC12CC3=CCC1C23       3.62083    1.484520    1.214790   2.1708   80.91 -0.2186 -0.0444  0.1742  1016.3909  0.135816 -384.599719 -384.592495 -384.591550 -384.631297  28.458 -1731.159279 -1741.736571 -1751.218859 -1615.090822
48857    gdb_48858              O=CC12CC3=CCN1C23       3.96582    1.421400    1.224430   2.6544   77.28 -0.2235 -0.0581  0.1654  1002.5434  0.123846 -400.630439 -400.623330 -400.622386 -400.661897  27.809 -1601.832184 -1611.592459 -1620.482379 -1492.065800
48858    gdb_48859              O=CC12CC3=NCC1N23       4.33545    1.393080    1.200860   2.1859   72.38 -0.2480 -0.0598  0.1883   993.6232  0.112506 -416.710365 -416.703429 -416.702485 -416.741766  26.707 -1503.382297 -1512.361951 -1520.658875 -1399.957519
48859    gdb_48860              O=CC12NC3=NCC1C23       3.80300    1.492920    1.231640   1.9460   72.98 -0.2377 -0.0675  0.1702   974.2198  0.111620 -416.671269 -416.664122 -416.663177 -416.702887  27.445 -1478.849205 -1487.696455 -1495.992751 -1375.560596
48860    gdb_48861              O=CC12OC3=NCC1C23       3.96741    1.475640    1.228620   1.8736   69.07 -0.2333 -0.0724  0.1609   963.3440  0.098537 -436.549439 -436.542279 -436.541335 -436.581078  27.106 -1414.670722 -1422.621261 -1430.325189 -1318.132855
48861    gdb_48862             O=CC12CC3C(C1)C3C2       3.60690    1.393210    1.364120   2.8626   77.94 -0.2473 -0.0199  0.2275  1010.6104  0.161785 -385.914992 -385.907963 -385.907018 -385.946520  28.669 -1928.653304 -1941.130066 -1951.798346 -1799.182510
48862    gdb_48863             O=CC12CC3C(C1)C3O2       3.73698    1.438890    1.419870   2.7261   70.43 -0.2460 -0.0315  0.2145   958.7973  0.137059 -421.831732 -421.824718 -421.823774 -421.864547  27.480 -1740.073672 -1750.782113 -1760.265029 -1624.525420
48863    gdb_48864             O=CC12CC3C(C1)N3C2       3.71625    1.405260    1.367270   1.9646   75.01 -0.2456 -0.0267  0.2190   987.7232  0.150201 -401.954617 -401.947728 -401.946783 -401.986042  27.708 -1804.914177 -1816.589609 -1826.664894 -1681.756123
48864    gdb_48865             O=CC12CC3C(O1)C3O2       3.90810    1.494450    1.453150   2.9961   62.61 -0.2556 -0.0481  0.2075   911.8011  0.112940 -457.748489 -457.741818 -457.740874 -457.780249  25.969 -1551.504707 -1560.650651 -1568.947575 -1448.409371
48865    gdb_48866            O=CC12CC3C(C13)C2=O       2.54738    1.739110    1.328450   3.9821   70.31 -0.2473 -0.0358  0.2114   964.4625  0.111893 -420.600150 -420.592828 -420.591884 -420.632355  27.498 -1595.096503 -1603.834565 -1612.131489 -1492.536432
48866    gdb_48867            O=CC12CC3C(N13)C2=O       2.71270    1.750990    1.293810   3.6017   66.79 -0.2590 -0.0537  0.2052   948.0299  0.100287 -436.643842 -436.636621 -436.635676 -436.676055  26.598 -1473.909454 -1481.821715 -1489.525016 -1377.731778
48867    gdb_48868              O=CC12CC3C1N3C2=O       2.67498    1.712670    1.333530   3.7793   66.42 -0.2571 -0.0461  0.2110   944.7520  0.100164 -436.643632 -436.636426 -436.635482 -436.675789  26.609 -1473.777678 -1481.699351 -1489.403279 -1377.564860
48868    gdb_48869            O=CC12CN3C(C13)C2=O       2.75135    1.718890    1.268830   2.9480   66.79 -0.2538 -0.0521  0.2017   954.9577  0.100110 -436.631775 -436.624583 -436.623639 -436.663877  26.640 -1466.337303 -1474.267762 -1481.971690 -1370.089973
48869    gdb_48870            O=CC12NC3C(C13)C2=O       2.60161    1.767180    1.345980   4.2768   66.78 -0.2401 -0.0494  0.1907   938.8613  0.100213 -436.626402 -436.619209 -436.618265 -436.658467  26.910 -1462.965697 -1470.895529 -1478.599457 -1366.695149
48870    gdb_48871            O=CC12OC3C(C13)C2=O       2.64063    1.794600    1.354640   4.0610   62.87 -0.2434 -0.0541  0.1893   919.0389  0.087071 -456.505190 -456.498051 -456.497106 -456.537249  26.373 -1399.175015 -1406.250179 -1413.360484 -1309.638266
48871    gdb_48872            O=CC12CC3C(C=C1)C23       3.38073    1.556280    1.306610   3.0549   76.60 -0.2311 -0.0259  0.2052   982.4158  0.136806 -384.667545 -384.660585 -384.659641 -384.698955  28.017 -1773.720704 -1784.463659 -1793.946575 -1657.546826
48872    gdb_48873            O=CC12CC3C(C=C1)N23       3.44976    1.594620    1.340690   3.0167   72.42 -0.2267 -0.0350  0.1918   951.4653  0.125004 -400.711297 -400.704372 -400.703428 -400.742739  27.259 -1652.571307 -1662.447044 -1671.336964 -1542.794882
48873    gdb_48874              O=CC12CC3C1N3C=N2       3.48828    1.631080    1.411810   1.9360   68.31 -0.2585 -0.0436  0.2148   910.2036  0.113218 -416.767001 -416.760157 -416.759213 -416.799037  26.191 -1538.921897 -1547.959281 -1556.256205 -1435.895587
48874    gdb_48875            O=CC12CN3C(C=C1)C23       3.50448    1.555280    1.303320   1.4016   73.12 -0.2418 -0.0357  0.2061   963.4498  0.124944 -400.703404 -400.696516 -400.695572 -400.734801  27.269 -1647.618378 -1657.517333 -1666.407253 -1537.813716
48875    gdb_48876            O=CC12NC3C(C=C1)C23       3.31306    1.592350    1.411310   1.6455   72.92 -0.2263 -0.0412  0.1851   939.5052  0.124840 -400.694117 -400.687159 -400.686214 -400.725656  27.615 -1641.790702 -1651.645731 -1660.535024 -1532.075146
48876    gdb_48877            O=CC12OC3C(C=C1)C23       3.43720    1.612640    1.365700   2.9410   69.28 -0.2407 -0.0445  0.1962   930.8568  0.112029 -420.580518 -420.573666 -420.572722 -420.612013  26.935 -1582.777246 -1591.810238 -1600.107162 -1479.771644
48877    gdb_48878             O=CC12CC3C(CC1)C23       3.15564    1.510050    1.266020   2.8280   78.66 -0.2463 -0.0225  0.2238  1034.9827  0.160920 -385.883942 -385.876585 -385.875641 -385.915805  29.381 -1909.169150 -1921.440088 -1932.108996 -1779.908571
48878    gdb_48879             O=CC12CC3C(CC1)N23       3.32272    1.519750    1.304140   3.1701   74.76 -0.2449 -0.0280  0.2169  1003.2710  0.149140 -401.929334 -401.922032 -401.921088 -401.961273  28.600 -1789.048867 -1800.465138 -1810.541050 -1666.213353
48879    gdb_48880             O=CC12CC3C(CO1)C23       3.30229    1.579830    1.323610   3.0517   71.57 -0.2531 -0.0322  0.2209   974.8495  0.136530 -421.803653 -421.796504 -421.795560 -421.835352  28.001 -1722.453847 -1733.077574 -1742.560490 -1606.205294
48880    gdb_48881             O=CC12CC3C(OC1)C23       3.29360    1.538600    1.293580   2.8106   71.37 -0.2372 -0.0339  0.2033   984.7693  0.136771 -421.799038 -421.791923 -421.790979 -421.830755  27.857 -1719.557893 -1730.202955 -1739.685871 -1603.320636
48881    gdb_48882               O=CC12CC3C1N3CC2       3.28870    1.507730    1.281950   2.0164   75.54 -0.2488 -0.0290  0.2198  1009.1055  0.149138 -401.921514 -401.914311 -401.913367 -401.953259  28.472 -1784.141746 -1795.620141 -1805.696053 -1661.184495
48882    gdb_48883             O=CC12CCC3C(O1)C23       3.23920    1.552990    1.332030   2.5737   71.06 -0.2368 -0.0371  0.1997   980.7815  0.136162 -421.799823 -421.792514 -421.791569 -421.832129  28.219 -1720.050487 -1730.573813 -1740.056102 -1604.182833
48883    gdb_48884             O=CC12CN3C(CC1)C23       3.27734    1.509220    1.263690   1.5052   74.90 -0.2369 -0.0318  0.2050  1014.9105  0.149154 -401.919687 -401.912448 -401.911504 -401.951467  28.563 -1782.995287 -1794.451092 -1804.527004 -1660.059999
48884    gdb_48885             O=CC12CN3C(CN1)C23       3.37871    1.550360    1.302380   2.8683   71.47 -0.2271 -0.0373  0.1898   980.0752  0.137741 -417.956905 -417.949785 -417.948840 -417.988597  27.890 -1657.745746 -1668.387044 -1677.869332 -1541.132611
48885    gdb_48886             O=CC12CN3C(CO1)C23       3.37761    1.596220    1.327040   2.7374   67.68 -0.2436 -0.0425  0.2010   953.6417  0.124757 -437.836782 -437.829738 -437.828794 -437.868513  27.167 -1594.638421 -1604.438857 -1613.328777 -1484.787323
48886    gdb_48887             O=CC12COC3C(N1)C23       3.31732    1.566240    1.332920   2.0959   67.47 -0.2230 -0.0403  0.1828   954.6699  0.125297 -437.836735 -437.829699 -437.828755 -437.868665  27.129 -1594.608928 -1604.414384 -1613.304304 -1484.882704
48887    gdb_48888             O=CC12COC3C(O1)C23       3.34167    1.582370    1.362850   2.0970   63.93 -0.2305 -0.0490  0.1815   932.5362  0.111946 -457.709856 -457.702823 -457.701879 -457.741980  26.634 -1527.262152 -1536.180938 -1544.477862 -1424.395229
48888    gdb_48889             O=CC12CC3C(C1)OC23       3.23843    1.527680    1.370410   3.4626   72.68 -0.2451 -0.0293  0.2158   969.6204  0.136973 -421.790289 -421.783426 -421.782482 -421.821820  27.307 -1714.067816 -1724.871011 -1734.353927 -1597.713843
48889    gdb_48890             O=CC12CC3C(CC13)C2       3.49138    1.404220    1.326240   2.9736   79.85 -0.2443 -0.0215  0.2228  1026.5123  0.161193 -385.869361 -385.862317 -385.861373 -385.900948  28.594 -1900.019441 -1912.486790 -1923.155698 -1770.585669
48890    gdb_48891             O=CC12CC3C(CC13)O2       3.47095    1.485060    1.399000   2.9357   72.41 -0.2544 -0.0362  0.2182   967.8387  0.136473 -421.789053 -421.782106 -421.781162 -421.820805  27.507 -1713.292215 -1724.042699 -1733.525615 -1597.076921
48891    gdb_48892             O=CC12CC3C(CN13)C2       3.32940    1.500930    1.397950   2.8171   75.45 -0.2435 -0.0333  0.2102   980.9837  0.149522 -401.902907 -401.895965 -401.895021 -401.934518  27.822 -1772.465686 -1784.107861 -1794.183773 -1649.424349
48892    gdb_48893               O=CC12CC3C1CN3C2       3.64494    1.409740    1.329790   2.1728   76.88 -0.2361 -0.0275  0.2086  1002.9435  0.149574 -401.895993 -401.889076 -401.888132 -401.927509  27.750 -1768.127089 -1779.784951 -1789.860863 -1645.026139
48893    gdb_48894               O=CC12CC3CC1C3O2       3.71303    1.421630    1.362520   4.1497   72.46 -0.2499 -0.0312  0.2188   982.8048  0.136770 -421.787744 -421.780910 -421.779966 -421.819126  27.311 -1712.470806 -1723.292199 -1732.775115 -1596.023333
48894    gdb_48895               O=CC12CC3NC1C3N2       3.22101    1.554110    1.391600   2.3061   73.71 -0.2420 -0.0315  0.2104   959.0345  0.138371 -417.955032 -417.948221 -417.947277 -417.986403  27.296 -1656.570422 -1667.405620 -1676.888536 -1539.755856
48895    gdb_48896               O=CC12CC3NC1C3O2       3.75888    1.425500    1.367460   3.8363   70.37 -0.2474 -0.0328  0.2146   961.4553  0.125315 -437.830487 -437.823777 -437.822832 -437.861751  26.651 -1590.688252 -1600.698275 -1609.587568 -1480.544107
48896    gdb_48897               O=CC12CC3OC1C3N2       3.27194    1.557310    1.391400   3.2801   69.31 -0.2487 -0.0359  0.2127   943.7116  0.125426 -437.832028 -437.825291 -437.824346 -437.863405  26.665 -1591.655243 -1601.648324 -1610.537617 -1481.582007
48897    gdb_48898               O=CC12CC3OC1C3O2       3.79736    1.436790    1.370490   2.9244   65.92 -0.2564 -0.0372  0.2192   943.0557  0.112462 -457.708096 -457.701474 -457.700530 -457.739328  25.982 -1526.157736 -1535.334428 -1543.631352 -1422.731075
48898    gdb_48899             O=CC12CN3C(CC13)C2       3.62072    1.404610    1.332330   2.7456   76.28 -0.2328 -0.0286  0.2041  1005.8594  0.149517 -401.902507 -401.895549 -401.894605 -401.934085  27.825 -1772.214683 -1783.846817 -1793.922729 -1649.152638
48899    gdb_48900            O=CC12CC3C1C(=O)C23       3.00567    1.489280    1.146440   2.5346   71.26 -0.2572 -0.0430  0.2142  1031.6610  0.111932 -420.575427 -420.568218 -420.567274 -420.607491  27.189 -1579.582598 -1588.391569 -1596.688493 -1476.934048
48900    gdb_48901            O=CC12CN3C1C(=O)C23       3.04384    1.491050    1.146300   1.2168   67.64 -0.2508 -0.0542  0.1966  1016.0456  0.099698 -436.595699 -436.588507 -436.587563 -436.627831  26.708 -1443.699289 -1451.629747 -1459.333675 -1347.470783
48901    gdb_48902            O=CC12NC3C1C(=O)C23       3.17638    1.463350    1.152160   2.1029   67.48 -0.2456 -0.0501  0.1955  1012.0556  0.100225 -436.605248 -436.598159 -436.597214 -436.637188  26.606 -1449.691372 -1457.686464 -1465.389765 -1353.342385
48902    gdb_48903            O=CC12OC3C1C(=O)C23       3.30377    1.445560    1.155010   1.7883   63.77 -0.2511 -0.0557  0.1954   997.3078  0.086922 -456.479858 -456.472818 -456.471873 -456.511753  26.243 -1383.278957 -1390.416244 -1397.526549 -1293.639296
48903    gdb_48904              O=CC12CC3C1C2C3=O       3.90843    1.284470    1.124010   3.1383   70.66 -0.2515 -0.0449  0.2066  1053.1626  0.111973 -420.602911 -420.595634 -420.594690 -420.634950  27.437 -1596.829055 -1605.595356 -1613.892280 -1494.164817
48904    gdb_48905              O=CC12CC3C1N2C3=O       4.32264    1.225360    1.152550   3.1753   66.85 -0.2640 -0.0513  0.2126  1036.0780  0.100213 -436.647592 -436.640466 -436.639522 -436.679512  26.613 -1476.262613 -1484.234488 -1491.938416 -1379.901076
48905    gdb_48906              O=CC12CC3N1C2C3=O       4.01157    1.306570    1.135020   3.3603   67.34 -0.2626 -0.0605  0.2021  1029.4960  0.100281 -436.644511 -436.637352 -436.636408 -436.676489  26.553 -1474.329258 -1482.280424 -1489.984352 -1378.004116
48906    gdb_48907              O=CC12CN3C1C2C3=O       4.15244    1.286120    1.149400   2.6079   66.70 -0.2569 -0.0572  0.1997  1023.2702  0.100245 -436.636853 -436.629692 -436.628748 -436.668867  26.542 -1469.523794 -1477.473706 -1485.177634 -1373.221243
48907    gdb_48908              O=CC12NC3C1C2C3=O       4.10178    1.280920    1.137630   3.2938   67.03 -0.2408 -0.0534  0.1875  1030.2338  0.100182 -436.629279 -436.622084 -436.621140 -436.661285  26.916 -1464.771041 -1472.699617 -1480.403545 -1368.463470
48908    gdb_48909              O=CC12OC3C1C2C3=O       4.21177    1.284280    1.145600   2.2497   63.31 -0.2470 -0.0570  0.1900  1012.4586  0.087232 -456.508937 -456.501852 -456.500908 -456.540823  26.260 -1401.526291 -1408.635341 -1415.746273 -1311.880983
48909    gdb_48910              O=CC12CC3C1C=CC23       3.08969    1.582190    1.321590   2.7933   77.21 -0.2236 -0.0369  0.1867   986.5839  0.136668 -384.639705 -384.632693 -384.631749 -384.671345  27.825 -1756.250854 -1766.961178 -1776.444094 -1640.221302
48910    gdb_48911              O=CC12CN3C1C=CC23       3.21984    1.559640    1.317170   2.1370   72.98 -0.2179 -0.0468  0.1711   972.2913  0.124886 -400.665725 -400.658774 -400.657830 -400.697410  27.151 -1623.974467 -1633.833888 -1642.723808 -1514.350527
48911    gdb_48912              O=CC12NC3C1C=CC23       3.22067    1.567330    1.331810   3.5329   73.61 -0.2301 -0.0448  0.1853   966.9057  0.125024 -400.671020 -400.664101 -400.663157 -400.702564  27.214 -1627.297127 -1637.176629 -1646.066549 -1517.584708
48912    gdb_48913              O=CC12OC3C1C=CC23       3.32499    1.553870    1.336260   4.2048   69.88 -0.2357 -0.0509  0.1847   952.7302  0.111760 -420.546436 -420.539547 -420.538602 -420.577947  26.867 -1561.390484 -1570.400258 -1578.696555 -1458.394922
48913    gdb_48914               O=CC12CC3C1CCC23       2.92784    1.513220    1.283780   3.0547   80.27 -0.2422 -0.0264  0.2157  1045.1053  0.160978 -385.867955 -385.860613 -385.859669 -385.899954  28.947 -1899.137163 -1911.417514 -1922.086422 -1769.961926
48914    gdb_48915               O=CC12CC3C1CCN23       2.57816    1.813280    1.428360   2.0312   75.91 -0.2459 -0.0399  0.2059   966.1465  0.148898 -401.897989 -401.890672 -401.889727 -401.930334  28.354 -1769.379597 -1780.786456 -1790.861740 -1646.798852
48915    gdb_48916               O=CC12CC3C1COC23       3.06237    1.533220    1.293110   2.7309   73.37 -0.2427 -0.0312  0.2116  1000.2711  0.136874 -421.787893 -421.780808 -421.779863 -421.819711  27.477 -1712.564305 -1723.228193 -1732.710481 -1596.390426
48916    gdb_48917               O=CC12CN3C1CCC23       3.05767    1.488850    1.278530   2.2857   76.23 -0.2250 -0.0362  0.1888  1031.1054  0.149167 -401.895223 -401.887940 -401.886996 -401.927257  28.315 -1767.643907 -1779.072101 -1789.148013 -1644.868006
48917    gdb_48918               O=CC12NC3C1COC23       3.18038    1.519060    1.302740   2.9500   69.99 -0.2463 -0.0365  0.2098   980.9941  0.125279 -437.818468 -437.811510 -437.810565 -437.850126  26.814 -1583.146221 -1593.000622 -1601.889915 -1473.249315
48918    gdb_48919               O=CC12OC3C1CCC23       3.12486    1.489320    1.297380   4.5910   72.90 -0.2413 -0.0355  0.2058  1011.4569  0.136240 -421.774643 -421.767457 -421.766513 -421.806475  27.925 -1704.249811 -1714.850320 -1724.333236 -1588.084717
48919    gdb_48920               O=CC12OC3C1COC23       3.27641    1.505080    1.304970   3.8357   66.36 -0.2518 -0.0407  0.2111   967.6859  0.112051 -457.692111 -457.685194 -457.684250 -457.723740  26.430 -1516.127005 -1525.118581 -1533.415505 -1412.949465
48920    gdb_48921             O=CC12CC3C1C1C2N31       3.92253    1.531980    1.360360   2.1411   72.47 -0.2421 -0.0320  0.2101   936.6826  0.125083 -400.664466 -400.657887 -400.656943 -400.695622  26.118 -1623.184433 -1633.277288 -1642.167208 -1513.228541
48921    gdb_48922           O=CC12CC3C4C(C13)N24       3.84288    1.582480    1.387110   3.2317   71.86 -0.2372 -0.0345  0.2027   925.7208  0.124830 -400.664165 -400.657512 -400.656568 -400.695499  26.269 -1622.995553 -1633.041972 -1641.931892 -1513.151357
48922    gdb_48923           O=CC12CC3C4C(C14)C23       3.80276    1.531510    1.347110   3.1161   75.83 -0.2376 -0.0227  0.2149   958.8445  0.136780 -384.623544 -384.616859 -384.615914 -384.654752  27.020 -1746.109681 -1757.025200 -1766.507488 -1629.809045
48923    gdb_48924           O=CC12CC3C4C(C14)N23       3.62727    1.645150    1.418350   2.8358   71.46 -0.2367 -0.0365  0.2002   916.1562  0.125022 -400.660662 -400.654043 -400.653099 -400.692043  26.182 -1620.797389 -1630.865143 -1639.755063 -1510.982686
48924    gdb_48925             O=CC12CC3C4C1N4C23       3.90120    1.539660    1.347700   2.1043   71.59 -0.2462 -0.0331  0.2131   939.7253  0.125274 -400.667041 -400.660470 -400.659526 -400.698222  26.029 -1624.800269 -1634.898143 -1643.788063 -1514.860064
48925    gdb_48926           O=CC12CN3C4C(C14)C23       3.92933    1.536930    1.357890   2.8422   72.16 -0.2290 -0.0305  0.1984   937.0753  0.125117 -400.654369 -400.647796 -400.646851 -400.685557  26.137 -1616.848475 -1626.945094 -1635.834387 -1506.912663
48926    gdb_48927             O=CC12NC3C4C1N4C23       4.04808    1.563720    1.378890   1.7682   68.05 -0.2382 -0.0431  0.1951   910.5108  0.113701 -416.701658 -416.695263 -416.694319 -416.732606  25.325 -1497.918576 -1507.237712 -1515.534636 -1394.209536
48927    gdb_48928           O=CC12OC3C4C(C14)C23       4.01736    1.556930    1.385890   4.3029   68.23 -0.2478 -0.0338  0.2140   915.3249  0.112435 -420.541179 -420.534741 -420.533797 -420.572202  25.603 -1558.091669 -1567.384450 -1575.681374 -1454.789883
48928    gdb_48929             O=CC12OC3C4C1N4C23       4.12093    1.563980    1.384340   2.5189   64.19 -0.2605 -0.0447  0.2158   897.1322  0.100763 -436.582175 -436.575849 -436.574905 -436.613158  24.653 -1435.212857 -1443.686738 -1451.390666 -1338.263344
48929    gdb_48930             O=CC12CC3C4C1C2N34       4.19847    1.521210    1.325170   2.7425   72.31 -0.2415 -0.0298  0.2118   942.4282  0.125359 -400.699734 -400.693092 -400.692147 -400.730876  26.297 -1645.315420 -1655.368742 -1664.258034 -1535.350743
48930    gdb_48931             O=CC12CC3C4C3C1C24       4.09910    1.503760    1.312830   3.0271   75.49 -0.2322 -0.0223  0.2099   966.7135  0.136980 -384.657810 -384.651027 -384.650083 -384.689100  27.274 -1767.611904 -1778.465928 -1787.948844 -1651.362725
48931    gdb_48932             O=CC12CC3C4C3N1C24       4.24618    1.482010    1.300800   3.3684   71.76 -0.2374 -0.0297  0.2078   957.2892  0.125413 -400.698829 -400.692255 -400.691310 -400.729844  26.324 -1644.747525 -1654.843517 -1663.732809 -1534.703154
48932    gdb_48933             O=CC12CN3C4C3C1C24       4.26910    1.496230    1.321730   1.3384   71.37 -0.2353 -0.0321  0.2032   945.3797  0.125274 -400.696195 -400.689492 -400.688548 -400.727627  26.339 -1643.094666 -1653.109710 -1661.999630 -1533.311966
48933    gdb_48934             O=CC12OC3C4C3C1C24       4.27060    1.549850    1.359720   2.9828   67.99 -0.2441 -0.0313  0.2128   916.4422  0.112722 -420.574424 -420.567962 -420.567018 -420.605363  25.780 -1578.953206 -1588.230927 -1596.527851 -1475.598709
48934    gdb_48935              O=CC12CC3C=CC1C23       3.90672    1.423510    1.239960   2.8982   78.71 -0.2324 -0.0309  0.2016  1011.7000  0.137003 -384.673933 -384.666900 -384.665956 -384.705397  27.949 -1777.729232 -1788.426378 -1797.909294 -1661.589239
48935    gdb_48936              O=CC12CC3C=CC1N23       4.15381    1.369900    1.233920   3.0529   74.74 -0.2285 -0.0402  0.1883  1005.9938  0.125400 -400.716094 -400.709222 -400.708278 -400.747432  27.062 -1655.581468 -1665.490462 -1674.380382 -1545.739782
48936    gdb_48937              O=CC12CC3N=CN1C23       4.20511    1.396140    1.262610   1.7675   69.74 -0.2594 -0.0519  0.2076   972.2709  0.113724 -416.770423 -416.763730 -416.762785 -416.801675  25.978 -1541.069233 -1550.201371 -1558.497668 -1437.550955
48937    gdb_48938              O=CC12NC3C=CC1C23       4.01179    1.431360    1.262100   2.5052   75.57 -0.2264 -0.0390  0.1874   986.6954  0.125194 -400.701515 -400.694552 -400.693607 -400.732895  27.525 -1646.433014 -1656.284905 -1665.174198 -1536.617684
48938    gdb_48939              O=CC12OC3C=CC1C23       4.06682    1.451740    1.281630   2.5550   72.54 -0.2351 -0.0480  0.1871   964.0610  0.112290 -420.588052 -420.581148 -420.580204 -420.619415  26.924 -1587.504899 -1596.505260 -1604.802184 -1484.416465
48939    gdb_48940             O=CC12CC3CC(C1)C23       3.65684    1.408390    1.216100   2.8907   79.82 -0.2422 -0.0250  0.2172  1054.1939  0.160396 -385.862794 -385.855487 -385.854543 -385.894559  29.225 -1895.898589 -1908.200903 -1918.869811 -1766.576514
48940    gdb_48941             O=CC12CC3CC(C1)N23       3.77791    1.433940    1.243890   3.2133   75.31 -0.2357 -0.0343  0.2014  1023.8560  0.148799 -401.903075 -401.895838 -401.894894 -401.934926  28.424 -1772.571108 -1784.028167 -1794.104079 -1649.680373
48941    gdb_48942             O=CC12CC3CC(O1)C23       3.79141    1.457770    1.262290   2.8376   72.35 -0.2441 -0.0388  0.2053  1000.3243  0.136062 -421.784739 -421.777639 -421.776695 -421.816377  27.868 -1710.585141 -1721.239617 -1730.722533 -1594.298311
48942    gdb_48943             O=CC12CC3CN(C1)C23       3.75611    1.426160    1.227910   3.3570   76.09 -0.2159 -0.0328  0.1831  1028.6108  0.148749 -401.892005 -401.884816 -401.883872 -401.923774  28.314 -1765.624583 -1777.111763 -1787.187675 -1642.682393
48943    gdb_48944             O=CC12CC3OC(C1)C23       3.81863    1.416750    1.230750   2.0162   72.45 -0.2467 -0.0331  0.2136  1008.0911  0.136257 -421.784496 -421.777448 -421.776504 -421.816115  27.728 -1710.432657 -1721.119763 -1730.602679 -1594.133904
48944    gdb_48945             O=CC12CN3CC(N1)C23       3.82283    1.457640    1.253370   3.0874   72.38 -0.2104 -0.0389  0.1715   998.6682  0.137375 -417.933875 -417.926840 -417.925896 -417.965479  27.615 -1643.294214 -1653.988850 -1663.471766 -1526.625858
48945    gdb_48946             O=CC12CN3CC(O1)C23       3.87382    1.479570    1.276890   2.4654   68.56 -0.2240 -0.0474  0.1765   974.4330  0.124263 -437.811813 -437.804805 -437.803861 -437.843519  27.029 -1578.970149 -1588.793175 -1597.683095 -1469.103363
48946    gdb_48947               O=CC12CC3CC1C2C3       3.47273    1.376460    1.326620   3.4104   79.82 -0.2422 -0.0117  0.2306  1034.9700  0.162234 -385.922963 -385.916026 -385.915082 -385.954275  28.399 -1933.655178 -1946.189671 -1956.858579 -1804.048842
48947    gdb_48948               O=CC12CC3CC1C2O3       3.64053    1.386130    1.335500   2.9833   72.53 -0.2424 -0.0185  0.2239   994.7441  0.137993 -421.838588 -421.831852 -421.830908 -421.869816  27.036 -1744.375874 -1755.258762 -1764.741678 -1627.831765
48948    gdb_48949               O=CC12CC3CC1N2C3       3.56923    1.406290    1.349170   3.3925   75.83 -0.2463 -0.0232  0.2231  1006.0600  0.150403 -401.960842 -401.954004 -401.953060 -401.992113  27.604 -1808.820420 -1820.527856 -1830.603768 -1685.565730
48949    gdb_48950               O=CC12CC3OC1C2O3       3.82684    1.393900    1.346280   1.7547   64.91 -0.2506 -0.0270  0.2236   954.7144  0.113814 -457.757126 -457.750611 -457.749666 -457.788291  25.532 -1556.924503 -1566.168338 -1574.464634 -1453.455799
48950    gdb_48951               O=CC12OC3CC1C2C3       3.57047    1.434110    1.387910   4.5643   72.97 -0.2475 -0.0183  0.2291   980.7711  0.137793 -421.836795 -421.830090 -421.829145 -421.867954  27.055 -1743.250750 -1754.153091 -1763.635380 -1626.663343
48951    gdb_48952               O=CC12OC3CC1C2O3       3.75965    1.444950    1.396360   4.0937   65.53 -0.2526 -0.0273  0.2253   941.1116  0.113631 -457.755885 -457.749411 -457.748467 -457.786949  25.544 -1556.145764 -1565.415327 -1573.712251 -1452.613682
48952    gdb_48953               O=CC12CC3CC1CC23       3.09971    1.630630    1.391330   2.7639   79.54 -0.2438 -0.0261  0.2177   982.9149  0.161427 -385.870450 -385.863449 -385.862505 -385.901872  28.500 -1900.702798 -1913.197130 -1923.866038 -1771.165488
48953    gdb_48954               O=CC12CC3CC1CN23       3.19307    1.630000    1.423100   2.5755   75.33 -0.2408 -0.0390  0.2018   958.7505  0.149559 -401.902080 -401.895115 -401.894171 -401.933808  27.811 -1771.946737 -1783.574478 -1793.650390 -1648.978818
48954    gdb_48955               O=CC12CC3CC1OC23       3.17335    1.628640    1.396880   3.5495   72.17 -0.2439 -0.0326  0.2112   953.0287  0.137122 -421.789995 -421.783180 -421.782236 -421.821378  27.166 -1713.883329 -1724.716644 -1734.199560 -1597.436484
48955    gdb_48956               O=CC12CC3CN1CC23       3.27197    1.586190    1.364220   3.1067   75.93 -0.2377 -0.0340  0.2037   976.1994  0.149584 -401.895529 -401.888598 -401.887654 -401.927049  27.804 -1767.835925 -1779.485002 -1789.560914 -1644.737485
48956    gdb_48957               O=CC12CC3OC1CC23       3.20921    1.658090    1.408930   2.5055   72.31 -0.2497 -0.0359  0.2138   939.4892  0.136918 -421.789915 -421.783036 -421.782092 -421.821384  27.319 -1713.833128 -1724.626283 -1734.109199 -1597.440249
48957    gdb_48958               O=CC12CN3CC1CC23       3.22332    1.632340    1.395640   1.1758   75.63 -0.2272 -0.0350  0.1922   960.4569  0.149718 -401.895443 -401.888531 -401.887587 -401.926903  27.723 -1767.781959 -1779.442959 -1789.518871 -1644.645868
48958    gdb_48959               O=CC12NC3CC1NC23       3.16943    1.655050    1.409870   3.5824   72.40 -0.2304 -0.0359  0.1945   943.8608  0.138224 -417.944625 -417.937784 -417.936839 -417.976082  27.244 -1650.039936 -1660.856308 -1670.338597 -1533.279336
48959    gdb_48960               O=CC12NC3CC1OC23       3.38454    1.572220    1.344770   2.2119   68.83 -0.2418 -0.0383  0.2035   950.9457  0.125533 -437.826315 -437.819604 -437.818660 -437.857607  26.598 -1588.070284 -1598.079680 -1606.969600 -1477.943710
48960    gdb_48961               O=CC12OC3CC1CC23       3.15987    1.681480    1.413350   2.5159   71.90 -0.2523 -0.0396  0.2127   940.6663  0.136901 -421.791990 -421.785081 -421.784137 -421.823551  27.339 -1715.135209 -1725.909539 -1735.392455 -1598.800061
48961    gdb_48962               O=CC12OC3CC1NC23       3.19849    1.672660    1.416980   3.4861   68.63 -0.2420 -0.0415  0.2005   926.4714  0.125417 -437.830327 -437.823575 -437.822631 -437.861723  26.590 -1590.587850 -1600.571519 -1609.461439 -1480.526537
48962    gdb_48963               O=CC12OC3CC1OC23       3.23810    1.678990    1.416500   2.6412   64.84 -0.2515 -0.0493  0.2022   911.3431  0.112473 -457.708827 -457.702143 -457.701199 -457.740201  26.000 -1526.616445 -1535.754231 -1544.051155 -1423.278891
48963    gdb_48964               O=CC12CC3CCC1C23       3.71699    1.345900    1.182110   3.0573   80.26 -0.2419 -0.0218  0.2200  1082.7719  0.161045 -385.890520 -385.883107 -385.882163 -385.922385  29.321 -1913.296904 -1925.532702 -1936.201610 -1784.037580
48964    gdb_48965               O=CC12CC3CCC1N23       3.98573    1.300390    1.180970   3.3824   76.55 -0.2427 -0.0295  0.2132  1073.9195  0.149403 -401.934728 -401.927432 -401.926488 -401.966543  28.512 -1792.433650 -1803.853687 -1813.929599 -1669.520325
48965    gdb_48966               O=CC12CC3CCN1C23       3.91904    1.321110    1.195050   3.4257   76.73 -0.2447 -0.0265  0.2182  1064.8537  0.149356 -401.928271 -401.921076 -401.920132 -401.959927  28.401 -1788.381825 -1799.865239 -1809.941151 -1665.368725
48966    gdb_48967               O=CC12CC3COC1C23       3.85852    1.376600    1.216490   3.4750   73.53 -0.2353 -0.0263  0.2090  1029.4463  0.136799 -421.806518 -421.799344 -421.798400 -421.838235  27.844 -1724.251660 -1734.859700 -1744.342616 -1608.014403
48967    gdb_48968               O=CC12CC3OCC1C23       3.91670    1.354680    1.192960   1.5302   72.84 -0.2482 -0.0321  0.2161  1034.9908  0.136941 -421.808377 -421.801221 -421.800277 -421.840095  27.783 -1725.418199 -1736.037534 -1745.520450 -1609.181570
48968    gdb_48969               O=CC12CN3CCC1C23       3.86228    1.363510    1.197610   2.3060   76.45 -0.2321 -0.0298  0.2023  1053.6177  0.149436 -401.919688 -401.912458 -401.911513 -401.951413  28.365 -1782.995915 -1794.457367 -1804.532651 -1660.026114
48969    gdb_48970               O=CC12NC3COC1C23       3.94636    1.393490    1.235110   3.5490   70.43 -0.2250 -0.0324  0.1926  1003.5328  0.125128 -437.835195 -437.828143 -437.827199 -437.866793  27.266 -1593.642564 -1603.437980 -1612.327900 -1483.708007
48970    gdb_48971               O=CC12OC3CCC1C23       3.92073    1.372290    1.221050   3.0035   73.10 -0.2375 -0.0328  0.2047  1032.5502  0.136617 -421.806991 -421.799807 -421.798863 -421.838678  27.974 -1724.548472 -1735.150236 -1744.633152 -1608.292389
48971    gdb_48972               O=CC12OC3COC1C23       4.03923    1.406360    1.248980   3.2318   66.81 -0.2297 -0.0372  0.1924   982.5856  0.112241 -457.718184 -457.711246 -457.710302 -457.749720  26.495 -1532.488047 -1541.466446 -1549.763370 -1429.252149
48972    gdb_48973              O=CC12CC=C3CC1C23       3.43342    1.583840    1.233280   2.1856   79.58 -0.2177 -0.0482  0.1695   998.0607  0.135484 -384.596559 -384.589282 -384.588338 -384.628239  28.637 -1729.176351 -1739.720384 -1749.203300 -1613.171899
48973    gdb_48974              O=CC12CC=C3CN1C23       3.71540    1.519230    1.228840   2.4051   76.79 -0.2222 -0.0552  0.1670   987.4645  0.123830 -400.631032 -400.623904 -400.622960 -400.662478  27.906 -1602.204297 -1611.952649 -1620.842569 -1492.430383
48974    gdb_48975              O=CC12CN=C3CC1N23       3.87348    1.525180    1.228310   2.9987   71.05 -0.2495 -0.0643  0.1852   968.9026  0.112412 -416.707293 -416.700362 -416.699418 -416.738670  26.778 -1501.454589 -1510.437381 -1518.734305 -1398.014751
48975    gdb_48976              O=CC12CN=C3NC1C23       3.54785    1.599540    1.243790   1.6336   71.26 -0.2390 -0.0693  0.1697   955.9126  0.111345 -416.668820 -416.661644 -416.660700 -416.700525  27.589 -1477.312436 -1486.141487 -1494.438411 -1374.078420
48976    gdb_48977              O=CC12CN=C3OC1C23       3.54683    1.609500    1.245770   1.3438   68.23 -0.2399 -0.0765  0.1635   939.8618  0.098181 -436.547728 -436.540423 -436.539479 -436.579437  27.485 -1413.597054 -1421.456605 -1429.160533 -1317.103113
48977    gdb_48978              O=CC12CC(CO1)C=C2       3.34660    1.508630    1.332600   3.1947   72.51 -0.2532 -0.0318  0.2215   984.7743  0.136906 -421.828500 -421.821362 -421.820418 -421.860134  28.251 -1738.045563 -1748.676193 -1758.159109 -1621.756222
48978    gdb_48979              O=CC12CCC(C1)C=C2       3.23668    1.448770    1.287530   2.7724   79.58 -0.2457 -0.0217  0.2239  1037.1325  0.161391 -385.911155 -385.903796 -385.902852 -385.942982  29.602 -1926.245552 -1938.515236 -1949.184144 -1796.962383
48979    gdb_48980              O=CC12CCC(O1)C=C2       3.34802    1.485910    1.340270   2.8951   71.96 -0.2502 -0.0311  0.2191   988.5643  0.136754 -421.832247 -421.825002 -421.824058 -421.864046  28.442 -1740.396839 -1750.960326 -1760.443242 -1624.211038
48980    gdb_48981              O=CC12COC(C1)C=C2       3.35180    1.479420    1.314380   2.8033   72.38 -0.2497 -0.0330  0.2167   988.2487  0.137053 -421.826870 -421.819710 -421.818766 -421.858639  28.218 -1737.022723 -1747.639548 -1757.122464 -1620.818096
48981    gdb_48982              O=CC12COC(O1)C=C2       3.49398    1.504280    1.362980   1.3673   64.81 -0.2581 -0.0447  0.2135   942.4948  0.112555 -457.751062 -457.744077 -457.743132 -457.782681  26.932 -1553.119288 -1562.068194 -1570.364490 -1449.935473
48982    gdb_48983              O=CC12OCC(O1)C=C2       3.47344    1.554910    1.378930   3.2785   64.63 -0.2588 -0.0470  0.2118   936.7408  0.112501 -457.749499 -457.742516 -457.741571 -457.781192  26.967 -1552.138491 -1561.088652 -1569.384949 -1449.001112
48983    gdb_48984               O=CC12CC(CO1)CO2       3.21567    1.491820    1.368140   3.5092   67.26 -0.2614 -0.0368  0.2246   983.3699  0.136747 -458.972028 -458.964682 -458.963738 -459.004280  28.150 -1691.434822 -1701.934302 -1711.417218 -1575.277258
48984    gdb_48985               O=CC12CCC(C1)OC2       3.17123    1.417840    1.254280   1.6395   74.78 -0.2512 -0.0283  0.2228  1048.3592  0.161277 -423.049074 -423.041589 -423.040645 -423.081114  29.480 -1876.115113 -1888.305103 -1898.974011 -1746.709580
48985    gdb_48986               O=CC12CCC(CC1)C2       3.04129    1.400210    1.234300   2.8764   81.64 -0.2452 -0.0177  0.2275  1096.8762  0.185462 -387.129918 -387.122202 -387.121257 -387.162146  30.931 -2063.178683 -2077.001452 -2088.855724 -1920.776184
48986    gdb_48987               O=CC12CCC(CC1)O2       3.12376    1.446670    1.278350   2.9520   74.08 -0.2533 -0.0278  0.2255  1046.4410  0.161045 -423.054208 -423.046577 -423.045633 -423.086563  29.732 -1879.336744 -1891.435118 -1902.104026 -1750.128876
48987    gdb_48988               O=CC12CCC(CO1)C2       3.12382    1.462890    1.284790   3.1082   74.70 -0.2501 -0.0273  0.2227  1039.0851  0.160984 -423.050153 -423.042614 -423.041670 -423.082258  29.644 -1876.792195 -1888.948300 -1899.617208 -1747.427450
48988    gdb_48989               O=CC12CCC(CO1)O2       3.23735    1.513370    1.318250   3.3080   66.95 -0.2589 -0.0419  0.2169   992.2535  0.136813 -458.976225 -458.968834 -458.967889 -459.008568  28.231 -1694.068477 -1704.539720 -1714.022008 -1577.968017
48989    gdb_48990               O=CC12CCC(OC1)O2       3.26342    1.468900    1.306720   2.4581   67.01 -0.2624 -0.0402  0.2222   997.2131  0.136982 -458.977017 -458.969630 -458.968686 -459.009257  28.139 -1694.565464 -1705.039217 -1714.522133 -1578.400371
48990    gdb_48991               O=CC12COC(C1)OC2       3.29980    1.447760    1.280400   2.0039   67.45 -0.2618 -0.0398  0.2220   998.9326  0.137371 -458.973478 -458.966262 -458.965318 -459.005382  27.831 -1692.344710 -1702.925767 -1712.408683 -1575.968773
48991    gdb_48992               O=CC12COC(CO1)C2       3.24692    1.489330    1.308240   2.5702   67.76 -0.2529 -0.0383  0.2146   991.0795  0.136679 -458.966595 -458.959260 -458.958316 -458.998603  28.245 -1688.025565 -1698.531949 -1708.014865 -1571.714890
48992    gdb_48993                O=CC12CCC1=CCC2       2.57173    1.621510    1.276780   2.6217   82.28 -0.2282 -0.0243  0.2040  1054.6283  0.159888 -385.887508 -385.879598 -385.878654 -385.919918  30.762 -1911.406847 -1923.330773 -1933.999681 -1782.489515
48993    gdb_48994                O=CC12CCC1=CCO2       2.69621    1.684310    1.306410   2.7251   75.27 -0.2315 -0.0338  0.1977  1000.4490  0.135497 -421.804845 -421.797130 -421.796186 -421.837097  29.396 -1723.201837 -1733.470395 -1742.953311 -1607.300298
48994    gdb_48995                O=CC12CCC=C1CN2       2.14511    1.948040    1.303540   2.2560   79.03 -0.2251 -0.0365  0.1886  1019.7371  0.148438 -401.922022 -401.914250 -401.913306 -401.954402  30.035 -1784.460521 -1795.581863 -1805.657775 -1661.901738
48995    gdb_48996                O=CC12CCC=C1CO2       2.16419    1.973260    1.321610   2.6316   74.44 -0.2374 -0.0413  0.1962   996.8601  0.135676 -421.799597 -421.791869 -421.790925 -421.831986  29.328 -1719.908670 -1730.169070 -1739.651986 -1604.093099
48996    gdb_48997                O=CC12CNC1=NCC2       2.63378    1.677630    1.294220   2.7754   74.53 -0.2380 -0.0332  0.2048  1003.9814  0.137520 -417.993311 -417.985763 -417.984818 -418.025377  28.945 -1680.590839 -1690.963563 -1700.445851 -1564.212392
48997    gdb_48998                O=CC12COC1=NCC2       2.30760    1.917480    1.324280   2.9759   69.66 -0.2571 -0.0452  0.2118   970.4830  0.124953 -437.866337 -437.858921 -437.857977 -437.898406  27.998 -1613.184449 -1622.751452 -1631.641372 -1503.545449
48998    gdb_48999              N=C1NC2(COC12)C=O       2.47544    1.645740    1.140870   2.5035   68.65 -0.2514 -0.0565  0.1949  1041.2090  0.111958 -453.905054 -453.897277 -453.896333 -453.937569  28.837 -1488.875544 -1497.326835 -1505.623759 -1385.893787
48999    gdb_49000              N=C1OC2(CCC12)C=O       3.07866    1.389430    1.127850   0.8810   71.33 -0.2629 -0.0515  0.2114  1076.4355  0.123681 -437.877047 -437.869223 -437.868278 -437.909770  29.134 -1619.905071 -1629.216049 -1638.105342 -1510.676462
49000    gdb_49001              N=C1OC2(CNC12)C=O       2.46705    1.684590    1.163700   4.0043   68.34 -0.2494 -0.0528  0.1966  1031.7591  0.112133 -453.904755 -453.897051 -453.896107 -453.937367  28.501 -1488.687919 -1497.185018 -1505.481942 -1385.767030
49001    gdb_49002              N=C1OC2(COC12)C=O       2.56693    1.645440    1.160140   2.5784   64.58 -0.2743 -0.0602  0.2141  1017.5377  0.099705 -473.784079 -473.776562 -473.775618 -473.816586  27.358 -1425.233581 -1432.959472 -1440.663400 -1328.984368
49002    gdb_49003              O=CC12CC(=O)C1CN2       2.51264    1.544900    1.131700   2.9579   70.03 -0.2460 -0.0462  0.1998  1066.0275  0.123254 -437.868973 -437.861024 -437.860080 -437.901930  29.511 -1614.838563 -1624.071103 -1632.961023 -1505.756791
49003    gdb_49004              O=CC12CC(=O)C1CO2       2.62633    1.517550    1.140990   2.2049   66.49 -0.2611 -0.0555  0.2056  1047.5756  0.110368 -457.748103 -457.740229 -457.739284 -457.781075  28.694 -1551.262489 -1559.653539 -1567.949836 -1448.927694
49004    gdb_49005              O=CC12CCC1C(=O)C2       2.48462    1.514490    1.115420   3.4773   73.68 -0.2500 -0.0412  0.2088  1095.2838  0.134530 -421.829079 -421.820954 -421.820009 -421.862412  30.177 -1738.408890 -1748.420169 -1757.902458 -1623.185688
49005    gdb_49006              O=CC12CCC1C(=O)N2       3.20776    1.330600    1.099260   1.3959   70.61 -0.2571 -0.0453  0.2118  1085.9696  0.124137 -437.900847 -437.893008 -437.892064 -437.933515  29.294 -1634.839785 -1644.141351 -1653.031271 -1525.576663
49006    gdb_49007              O=CC12CCC1C(=O)O2       3.09581    1.391890    1.127480   2.2122   66.15 -0.2736 -0.0563  0.2172  1055.6479  0.111729 -457.780930 -457.773276 -457.772332 -457.813541  28.073 -1571.861727 -1580.390829 -1588.687753 -1469.300401
49007    gdb_49008              O=CC12CCN1C(=O)C2       3.38152    1.335300    1.121340   1.5631   70.08 -0.2537 -0.0459  0.2078  1069.4332  0.123585 -437.881570 -437.873741 -437.872797 -437.914314  29.032 -1622.743294 -1632.051135 -1640.941055 -1513.527863
49008    gdb_49009              O=CC12CNC1C(=O)N2       3.26758    1.341390    1.101280   1.7031   67.86 -0.2389 -0.0498  0.1890  1065.1989  0.112665 -453.933647 -453.925923 -453.924979 -453.966122  28.752 -1506.817909 -1515.302458 -1523.599382 -1403.811052
49009    gdb_49010              O=CC12CNC1C(=O)O2       3.16719    1.400820    1.129170   2.6383   63.25 -0.2546 -0.0610  0.1936  1034.7001  0.100262 -473.812548 -473.805029 -473.804085 -473.844939  27.489 -1443.098135 -1450.822771 -1458.526699 -1346.776131
49010    gdb_49011              O=CC12COC1C(=O)C2       2.58554    1.519370    1.120530   2.7892   66.84 -0.2495 -0.0547  0.1947  1055.2371  0.110647 -457.742077 -457.734245 -457.733300 -457.775007  28.496 -1547.481120 -1555.898525 -1564.194822 -1445.119969
49011    gdb_49012              O=CC12COC1C(=O)N2       3.36717    1.340960    1.103230   2.3565   63.99 -0.2570 -0.0583  0.1987  1047.6740  0.100093 -473.811740 -473.804167 -473.803223 -473.844191  27.652 -1442.591108 -1450.281858 -1457.985786 -1346.306754
49012    gdb_49013              O=CC12COC1C(=O)O2       3.25766    1.398130    1.131040   1.4986   59.46 -0.2795 -0.0695  0.2100  1017.7475  0.087672 -493.689855 -493.682476 -493.681532 -493.722233  26.434 -1378.378112 -1385.302046 -1392.412978 -1288.785514
49013    gdb_49014               O=CC12CCC1C1CC21       2.67763    1.600500    1.332710   2.5305   78.85 -0.2447 -0.0209  0.2237  1029.8321  0.159376 -385.844039 -385.836289 -385.835345 -385.876626  30.402 -1884.129658 -1896.153985 -1906.822893 -1755.323396
49014    gdb_49015               O=CC12CCC1C1CN21       2.94127    1.578680    1.300640   3.1682   75.46 -0.2344 -0.0318  0.2025  1011.7113  0.147869 -401.884522 -401.877030 -401.876086 -401.916407  29.549 -1760.928933 -1772.225978 -1782.301890 -1638.059534
49015    gdb_49016               O=CC12CCC1C1NC21       2.66374    1.679050    1.303150   1.9871   75.98 -0.2326 -0.0251  0.2076  1009.3948  0.148152 -401.887775 -401.880259 -401.879315 -401.919767  29.554 -1762.970220 -1774.252205 -1784.328117 -1640.167964
49016    gdb_49017               O=CC12CCC1C1OC21       2.70956    1.683480    1.313990   2.1896   72.01 -0.2494 -0.0322  0.2172   988.4603  0.135276 -421.771151 -421.763674 -421.762730 -421.803222  28.854 -1702.058549 -1712.476454 -1721.959370 -1586.043430
49017    gdb_49018               O=CC12CCC1N1CC21       3.05361    1.520990    1.267720   2.0972   75.85 -0.2364 -0.0303  0.2061  1024.2950  0.148042 -401.883603 -401.876150 -401.875205 -401.915446  29.447 -1760.352253 -1771.673770 -1781.749055 -1637.456498
49018    gdb_49019               O=CC12CCN1C1CC21       3.02880    1.554100    1.297200   3.0783   75.29 -0.2264 -0.0296  0.1967  1014.4710  0.147918 -401.881550 -401.874077 -401.873132 -401.913574  29.449 -1759.063977 -1770.372944 -1780.448228 -1636.281801
49019    gdb_49020               O=CC12COC1C1CC21       2.83261    1.607960    1.341720   2.6505   71.57 -0.2547 -0.0335  0.2212   987.7568  0.135520 -421.764236 -421.756701 -421.755757 -421.797138  28.657 -1697.719324 -1708.100833 -1717.583749 -1582.225665
49020    gdb_49021               O=CC12COC1C1CN21       3.08837    1.595090    1.309610   2.3543   68.29 -0.2469 -0.0448  0.2021   970.6059  0.124010 -437.803453 -437.796227 -437.795283 -437.835250  27.785 -1573.724174 -1583.410402 -1592.300322 -1463.914491
49021    gdb_49022               O=CC12COC1C1NC21       2.75627    1.692080    1.307630   1.1150   68.75 -0.2427 -0.0371  0.2056   969.9114  0.124251 -437.804440 -437.797236 -437.796292 -437.836208  27.782 -1574.343525 -1584.043559 -1592.933479 -1464.515645
49022    gdb_49023               O=CC12COC1C1OC21       2.80629    1.695690    1.318120   0.7024   64.85 -0.2615 -0.0443  0.2172   949.4477  0.111434 -457.686878 -457.679734 -457.678790 -457.718685  27.041 -1512.843250 -1521.692382 -1529.989306 -1409.777407
49023    gdb_49024               O=CC12NCC1N1CC21       3.20477    1.541150    1.299650   1.0009   72.53 -0.2366 -0.0411  0.1954   991.0424  0.136806 -417.924163 -417.916897 -417.915953 -417.955776  28.615 -1637.199846 -1647.749528 -1657.232444 -1520.537138
49024    gdb_49025               O=CC12OCC1C1CC21       2.69687    1.716470    1.329450   2.7162   71.89 -0.2450 -0.0401  0.2049   983.7282  0.135630 -421.769059 -421.761683 -421.760739 -421.800947  28.702 -1700.745800 -1711.227083 -1720.709999 -1584.615847
49025    gdb_49026               O=CC12OCC1C1NC21       2.75693    1.730640    1.338160   2.6575   68.66 -0.2366 -0.0417  0.1948   960.1390  0.124060 -437.804932 -437.797680 -437.796736 -437.836743  27.945 -1574.652259 -1584.322173 -1593.212093 -1464.851362
49026    gdb_49027               O=CC12OCC1C1OC21       2.80161    1.735390    1.350640   2.4362   64.83 -0.2508 -0.0483  0.2025   939.2594  0.111251 -457.687894 -457.680700 -457.679755 -457.719763  27.198 -1513.480799 -1522.298556 -1530.594852 -1410.453862
49027    gdb_49028               O=CC12OCC1N1CC21       2.79552    1.718150    1.334290   2.4410   68.49 -0.2415 -0.0491  0.1924   961.8885  0.123825 -437.803141 -437.795892 -437.794948 -437.834940  27.895 -1573.528391 -1583.200187 -1592.090107 -1463.719963
49028    gdb_49029                O=CC12CCC1C2C#C       2.59906    1.386040    1.102190   2.7819   81.07 -0.2489 -0.0352  0.2137  1131.0964  0.134358 -384.640919 -384.632475 -384.631530 -384.673997  31.726 -1757.012650 -1766.824381 -1776.306669 -1641.885456
49029    gdb_49030                O=CC12CCC1C2C#N       2.61157    1.402020    1.111480   3.7971   75.10 -0.2685 -0.0519  0.2165  1101.4320  0.124106 -400.747348 -400.739263 -400.738319 -400.780272  29.613 -1675.193634 -1684.341460 -1693.231380 -1566.347178
49030    gdb_49031                O=CC12CCN1C2C#C       2.78900    1.376360    1.116370   3.6839   77.59 -0.2425 -0.0492  0.1933  1103.8502  0.122483 -400.672503 -400.664196 -400.663251 -400.705474  30.918 -1628.227723 -1637.236242 -1646.125534 -1519.410760
49031    gdb_49032                O=CC12CCN1C2C#N       2.80179    1.393500    1.127000   3.3868   71.56 -0.2671 -0.0669  0.2001  1073.7401  0.112147 -416.776716 -416.768756 -416.767812 -416.809524  28.884 -1545.018147 -1553.355231 -1561.652155 -1442.476274
49032    gdb_49033                O=CC12CNC1C2C#N       2.57739    1.425300    1.106990   4.8908   72.83 -0.2491 -0.0520  0.1971  1085.4053  0.112600 -416.778115 -416.770153 -416.769209 -416.810910  29.039 -1545.896032 -1554.231861 -1562.528785 -1443.346001
49033    gdb_49034                O=CC12COC1C2C#C       2.61720    1.410670    1.100280   1.6520   74.15 -0.2504 -0.0435  0.2069  1095.8898  0.110159 -420.551526 -420.543335 -420.542391 -420.584478  30.134 -1564.584505 -1572.777262 -1581.074186 -1462.493183
49034    gdb_49035                O=CC12COC1C2C#N       2.62550    1.427450    1.109250   3.5885   68.33 -0.2750 -0.0608  0.2142  1066.8963  0.099911 -436.656729 -436.648910 -436.647966 -436.689494  28.030 -1481.996163 -1489.533174 -1497.237102 -1386.164871
49035    gdb_49036                O=CC12NCC1C2C#N       2.66238    1.405310    1.116980   4.7856   72.04 -0.2487 -0.0599  0.1888  1082.1769  0.112307 -416.775818 -416.767778 -416.766834 -416.808765  29.145 -1544.454644 -1552.741528 -1561.038452 -1441.999994
49036    gdb_49037                O=CC12OCC1C2C#C       2.72558    1.392140    1.118830   2.4908   74.27 -0.2449 -0.0474  0.1975  1089.8231  0.109992 -420.552077 -420.543857 -420.542913 -420.585049  30.257 -1564.930262 -1573.104822 -1581.401746 -1462.851491
49037    gdb_49038                O=CC12OCC1C2C#N       2.73594    1.406990    1.127040   3.9481   68.30 -0.2710 -0.0649  0.2062  1061.2824  0.099738 -436.657338 -436.649490 -436.648546 -436.690123  28.154 -1482.378316 -1489.897129 -1497.601057 -1386.559574
49038    gdb_49039                O=CC12CC=CC1CO2       2.47026    1.729520    1.316030   2.5714   73.27 -0.2460 -0.0351  0.2108  1000.9736  0.135999 -421.826719 -421.819118 -421.818174 -421.859075  28.828 -1736.927969 -1747.268063 -1756.750979 -1621.091690
49039    gdb_49040                O=CC12CCC1C=CC2       2.40611    1.680090    1.261400   2.6984   80.39 -0.2446 -0.0208  0.2238  1055.3088  0.160038 -385.904130 -385.896237 -385.895293 -385.936966  30.374 -1921.837301 -1933.771895 -1944.440803 -1793.187289
49040    gdb_49041                O=CC12CCC1N=CO2       2.80997    1.643080    1.315690   1.4033   69.13 -0.2538 -0.0410  0.2127   976.0203  0.124728 -437.896993 -437.889536 -437.888592 -437.929421  27.834 -1632.421365 -1641.962640 -1650.852560 -1523.007641
49041    gdb_49042                O=CC12COC1C=CC2       2.50122    1.689930    1.265920   1.3362   72.82 -0.2518 -0.0328  0.2190  1013.8856  0.136391 -421.824068 -421.816505 -421.815561 -421.856527  28.568 -1735.264443 -1745.628382 -1755.111298 -1619.492797
49042    gdb_49043                N=C1NC2COC12C=O       2.12788    1.839020    1.355580   4.6754   68.02 -0.2462 -0.0426  0.2036   982.6184  0.111765 -453.905215 -453.897254 -453.896309 -453.938407  28.891 -1488.976573 -1497.312403 -1505.608699 -1386.419640
49043    gdb_49044                N=C1OC2CCC12C=O       2.18104    1.749780    1.289240   2.5688   70.50 -0.2595 -0.0391  0.2203  1019.0661  0.123781 -437.874069 -437.866049 -437.865105 -437.907635  29.059 -1618.036349 -1627.224336 -1636.114256 -1509.336730
49044    gdb_49045                N=C1OC2CNC12C=O       2.42260    1.729350    1.229070   3.2269   67.46 -0.2487 -0.0545  0.1942  1004.0370  0.112616 -453.909578 -453.901942 -453.900998 -453.941999  28.236 -1491.714395 -1500.254165 -1508.551089 -1388.673652
49045    gdb_49046                N=C1OC2COC12C=O       2.19474    1.858910    1.340550   3.4415   63.51 -0.2646 -0.0554  0.2092   964.4233  0.099484 -473.785639 -473.777924 -473.776980 -473.818788  27.517 -1426.212495 -1433.814139 -1441.518067 -1330.366143
49046    gdb_49047                O=CC12CCC1CC2=O       2.03576    1.731100    1.310430   2.8951   73.91 -0.2450 -0.0436  0.2015  1041.8169  0.134514 -421.827595 -421.819287 -421.818342 -421.861376  30.214 -1737.477667 -1747.374112 -1756.856400 -1622.535589
49047    gdb_49048                O=CC12CCC1NC2=O       2.10450    1.752750    1.315050   3.8146   70.30 -0.2511 -0.0341  0.2170  1015.6122  0.124178 -437.898283 -437.890265 -437.889321 -437.931422  29.277 -1633.230852 -1642.420094 -1651.310014 -1524.263287
49048    gdb_49049                O=CC12CCC1OC2=O       2.17148    1.755380    1.300310   3.5437   65.71 -0.2677 -0.0480  0.2197   999.7717  0.111919 -457.777617 -457.769825 -457.768880 -457.810716  27.952 -1569.782789 -1578.225296 -1586.521592 -1467.527688
49049    gdb_49050                O=CC12CCN1CC2=O       2.20605    1.748940    1.248770   3.3464   70.22 -0.2474 -0.0562  0.1911  1026.5538  0.122648 -437.858263 -437.850111 -437.849166 -437.891919  29.399 -1608.117942 -1617.223097 -1626.112390 -1499.474799
49050    gdb_49051                O=CC12COC1CC2=O       2.09200    1.757760    1.305300   1.1070   66.86 -0.2565 -0.0547  0.2019  1002.0470  0.110588 -457.744545 -457.736527 -457.735583 -457.778011  28.542 -1549.029812 -1557.330501 -1565.627425 -1447.005006
49051    gdb_49052                O=CC12NCC1CC2=O       2.03210    1.810470    1.305570   3.2984   70.44 -0.2296 -0.0502  0.1794  1018.9155  0.122838 -437.860668 -437.852436 -437.851492 -437.894270  29.790 -1609.627101 -1618.682056 -1627.571976 -1500.950072
49052    gdb_49053                O=CC12NCC1NC2=O       2.37333    1.706070    1.236680   4.8306   67.41 -0.2367 -0.0486  0.1881  1005.5464  0.112895 -453.934278 -453.926535 -453.925591 -453.966764  28.575 -1507.213867 -1515.686494 -1523.983418 -1404.213912
49053    gdb_49054                O=CC12NCC1OC2=O       2.14922    1.819840    1.327910   4.2855   62.29 -0.2520 -0.0612  0.1907   972.6734  0.100133 -473.807517 -473.799789 -473.798845 -473.840641  27.498 -1439.941137 -1447.534624 -1455.238552 -1344.079097
49054    gdb_49055                O=CC12OCC1CC2=O       2.09596    1.807630    1.337370   3.9736   66.63 -0.2424 -0.0527  0.1897   992.9508  0.110300 -457.741861 -457.733774 -457.732830 -457.775484  28.741 -1547.345578 -1555.602969 -1563.899893 -1445.419291
49055    gdb_49056                O=CC12OCC1NC2=O       2.12319    1.854710    1.344730   4.8215   63.46 -0.2496 -0.0509  0.1987   967.3239  0.099801 -473.810851 -473.803044 -473.802100 -473.843943  27.851 -1442.033252 -1449.577165 -1457.281093 -1346.151132
49056    gdb_49057                O=CC12OCC1OC2=O       2.21365    1.863660    1.338290   4.4577   58.73 -0.2694 -0.0666  0.2028   947.1860  0.087565 -493.688163 -493.680628 -493.679684 -493.721054  26.475 -1377.316367 -1384.142409 -1391.253341 -1288.045681
49057    gdb_49058                O=CC12CCC1CC=C2       2.41322    1.666810    1.266170   2.8417   80.65 -0.2370 -0.0216  0.2154  1058.9829  0.160072 -385.902882 -385.895001 -385.894057 -385.935580  30.409 -1921.054170 -1932.996294 -1943.665202 -1792.317561
49058    gdb_49059                O=CC12CCC1OC=N2       2.60989    1.666560    1.399290   2.0626   68.24 -0.2455 -0.0358  0.2097   964.5036  0.124646 -437.895902 -437.888275 -437.887330 -437.929255  27.864 -1631.736753 -1641.171351 -1650.060643 -1522.903475
49059    gdb_49060                O=CC12CCN1CC=C2       2.72375    1.589990    1.282120   3.2025   77.29 -0.2220 -0.0294  0.1927  1032.3142  0.148324 -401.939157 -401.931377 -401.930433 -401.971857  29.550 -1795.212888 -1806.329210 -1816.405122 -1672.854908
49060    gdb_49061                O=CC12COC1CC=C2       2.81133    1.540890    1.255130   2.9383   73.85 -0.2479 -0.0348  0.2132  1027.1604  0.136215 -421.824451 -421.816797 -421.815853 -421.857051  28.727 -1735.504779 -1745.811614 -1755.294530 -1619.821612
49061    gdb_49062                O=CC12OCC1CC=C2       2.39900    1.686320    1.392440   2.4866   73.17 -0.2424 -0.0360  0.2063   996.7941  0.135911 -421.823434 -421.815649 -421.814705 -421.856464  28.919 -1734.866602 -1745.091234 -1754.574150 -1619.453264
49062    gdb_49063                 O=CC12CCC1CCC2       2.18046    1.729300    1.236880   2.6417   82.04 -0.2450 -0.0209  0.2240  1100.5765  0.183974 -387.109556 -387.101290 -387.100346 -387.142912  31.911 -2050.401345 -2063.878984 -2075.733884 -1908.706675
49063    gdb_49064                 O=CC12CCC1CCO2       2.66410    1.531430    1.277660   3.1516   75.00 -0.2465 -0.0276  0.2189  1057.4765  0.159741 -423.035204 -423.027189 -423.026245 -423.068076  30.547 -1867.411563 -1879.268973 -1889.937881 -1738.528117
49064    gdb_49065                 O=CC12CCC1COC2       2.41361    1.615630    1.265590   2.7010   75.15 -0.2473 -0.0299  0.2173  1057.6270  0.160099 -423.030025 -423.021994 -423.021049 -423.063318  30.231 -1864.161694 -1876.009064 -1886.677345 -1735.542429
49065    gdb_49066                 O=CC12CCC1OCC2       2.42989    1.603820    1.266390   2.7670   75.35 -0.2468 -0.0266  0.2202  1059.4393  0.160047 -423.033365 -423.025387 -423.024442 -423.066420  30.340 -1866.257574 -1878.138202 -1888.806483 -1737.488962
49066    gdb_49067                 O=CC12CCC1OCO2       2.77973    1.554740    1.293110   2.0995   68.07 -0.2552 -0.0358  0.2194  1010.4481  0.135844 -458.959428 -458.951695 -458.950750 -458.992081  28.913 -1683.528208 -1693.784843 -1703.267131 -1567.622276
49067    gdb_49068                 O=CC12CCCC1CO2       2.43806    1.602660    1.296060   2.6488   74.85 -0.2438 -0.0319  0.2119  1053.9562  0.159935 -423.036926 -423.028954 -423.028010 -423.069676  30.393 -1868.492134 -1880.376527 -1891.045435 -1739.532132
49068    gdb_49069                 O=CC12CCOC1CN2       2.46800    1.631890    1.294110   3.0038   71.73 -0.2367 -0.0293  0.2075  1028.9864  0.148904 -439.074295 -439.066540 -439.065596 -439.106776  29.629 -1743.337346 -1754.468728 -1764.544640 -1620.585918
49069    gdb_49070                 O=CC12CCOC1CO2       2.53409    1.630770    1.311560   1.8866   68.28 -0.2525 -0.0395  0.2130  1007.3724  0.135941 -458.956371 -458.948642 -458.947698 -458.988962  28.849 -1681.609913 -1691.869058 -1701.351974 -1565.665075
49070    gdb_49071                 O=CC12COC1CCC2       2.48426    1.566290    1.249380   1.1708   75.03 -0.2562 -0.0320  0.2242  1065.7033  0.160244 -423.035626 -423.027740 -423.026796 -423.068291  30.158 -1867.676372 -1879.614731 -1890.283639 -1738.663032
49071    gdb_49072                 O=CC12COC1CCO2       2.77794    1.556050    1.291480   2.7288   68.01 -0.2560 -0.0405  0.2156  1012.8925  0.135913 -458.956272 -458.948544 -458.947600 -458.988874  28.839 -1681.547790 -1691.807562 -1701.290478 -1565.609855
49072    gdb_49073                 O=CC12COC1COC2       2.34607    1.732050    1.235210   1.9066   67.94 -0.2619 -0.0408  0.2211  1023.3487  0.136392 -458.945536 -458.937813 -458.936869 -458.978406  28.422 -1674.810853 -1685.073763 -1694.556679 -1559.041090
49073    gdb_49074                 O=CC12COCC1CO2       2.48937    1.653100    1.317510   2.3410   68.03 -0.2481 -0.0419  0.2062  1004.2357  0.136105 -458.952568 -458.944856 -458.943912 -458.985149  28.664 -1679.223497 -1689.493309 -1698.976225 -1563.272384
49074    gdb_49075               O=CC12CCC3C1CC23       2.79842    1.720430    1.234720   2.8994   79.85 -0.2432 -0.0240  0.2192  1029.8610  0.161177 -385.866355 -385.859162 -385.858218 -385.897983  28.894 -1898.133149 -1910.506999 -1921.175907 -1768.725105
49075    gdb_49076               O=CC12CCC3C1CN23       3.04754    1.716700    1.313400   2.4702   75.90 -0.2393 -0.0352  0.2042   982.4277  0.149051 -401.893137 -401.885915 -401.884971 -401.925037  28.312 -1766.334924 -1777.801395 -1787.877307 -1643.474936
49076    gdb_49077               O=CC12CCC3C1OC23       2.84170    1.733470    1.233460   2.9025   71.93 -0.2343 -0.0298  0.2045   996.3626  0.136522 -421.777105 -421.770025 -421.769081 -421.808685  27.864 -1705.794738 -1716.461763 -1725.944679 -1589.471512
49077    gdb_49078               O=CC12CCN3C1CC23       2.93061    1.703010    1.241380   1.4328   76.00 -0.2324 -0.0338  0.1986  1007.6357  0.149141 -401.896031 -401.888885 -401.887941 -401.927738  28.304 -1768.150935 -1779.665097 -1789.741009 -1645.169838
49078    gdb_49079               O=CC12COC3C1CC23       2.88145    1.744900    1.257250   2.7903   72.40 -0.2500 -0.0347  0.2153   982.5117  0.137075 -421.785763 -421.778825 -421.777881 -421.817192  27.446 -1711.227711 -1721.983842 -1731.466758 -1594.809731
49079    gdb_49080               O=CC12COC3C1NC23       2.90547    1.755010    1.257370   2.8336   68.72 -0.2410 -0.0337  0.2073   964.1774  0.125605 -437.818451 -437.811615 -437.810671 -437.849828  26.726 -1583.135554 -1593.066511 -1601.956431 -1473.062317
49080    gdb_49081               O=CC12COC3C1OC23       2.92373    1.751750    1.251950   1.4449   64.73 -0.2459 -0.0413  0.2045   951.2654  0.112346 -457.693006 -457.686181 -457.685237 -457.724430  26.383 -1516.688625 -1525.737933 -1534.034857 -1413.382446
49081    gdb_49082               O=CC12NCC3C1NC23       2.87689    1.780540    1.268980   3.9509   73.02 -0.2256 -0.0262  0.1994   977.2773  0.138231 -417.938604 -417.931686 -417.930742 -417.969898  27.655 -1646.261704 -1657.029758 -1666.512674 -1529.398820
49082    gdb_49083               O=CC12NCC3C1OC23       2.89437    1.779300    1.264400   3.0035   69.01 -0.2288 -0.0336  0.1952   963.6619  0.125007 -437.814909 -437.808005 -437.807061 -437.846236  27.308 -1580.912917 -1590.801203 -1599.691123 -1470.808305
49083    gdb_49084               O=CC12OCC3C1CC23       3.04334    1.787280    1.312610   2.8497   72.34 -0.2493 -0.0365  0.2128   958.3030  0.136648 -421.786167 -421.779095 -421.778151 -421.818203  27.548 -1711.481224 -1722.153270 -1731.636186 -1595.444143
49084    gdb_49085               O=CC12OCC3C1NC23       2.92789    1.793970    1.281380   4.8878   69.49 -0.2365 -0.0276  0.2089   957.9374  0.125353 -437.815253 -437.808442 -437.807498 -437.846553  26.779 -1581.128780 -1591.075425 -1599.965345 -1471.007225
49085    gdb_49086               O=CC12OCC3C1OC23       2.94451    1.793530    1.277020   3.6907   65.47 -0.2414 -0.0355  0.2059   944.1711  0.112159 -457.691004 -457.684220 -457.683276 -457.722313  26.395 -1515.432352 -1524.507388 -1532.804312 -1412.054010
49086    gdb_49087               O=CC12CCC3CC1C23       3.31693    1.495490    1.238460   2.9434   79.48 -0.2449 -0.0198  0.2251  1043.6556  0.161036 -385.888371 -385.881038 -385.880094 -385.920079  29.268 -1911.948387 -1924.234386 -1934.903294 -1782.590544
49087    gdb_49088               O=CC12CCC3CC1N23       3.41585    1.486750    1.233600   3.3739   75.75 -0.2454 -0.0254  0.2200  1029.2629  0.149453 -401.932926 -401.925741 -401.924796 -401.964517  28.443 -1791.302879 -1802.792569 -1812.867853 -1668.248992
49088    gdb_49089               O=CC12CCC3CN1C23       3.39307    1.490500    1.231310   3.5066   75.87 -0.2400 -0.0245  0.2155  1029.0372  0.149397 -401.924876 -401.917734 -401.916790 -401.956385  28.434 -1786.251432 -1797.768104 -1807.844016 -1663.146089
49089    gdb_49090               O=CC12CCC3OC1C23       3.47949    1.509360    1.265450   2.6995   72.54 -0.2374 -0.0247  0.2126   996.8363  0.136635 -421.805398 -421.798240 -421.797296 -421.837022  27.974 -1723.548850 -1734.166930 -1743.649846 -1607.253234
49090    gdb_49091               O=CC12CCN3CC1C23       3.46875    1.512160    1.259000   2.5590   76.43 -0.2345 -0.0245  0.2099  1012.1858  0.149439 -401.919312 -401.912177 -401.911233 -401.950826  28.331 -1782.759972 -1794.281037 -1804.356949 -1659.657766
49091    gdb_49092               O=CC12COC3CC1C23       3.47529    1.510690    1.249990   1.4706   72.17 -0.2529 -0.0311  0.2218   998.5607  0.137010 -421.805678 -421.798586 -421.797642 -421.837280  27.712 -1723.724552 -1734.384048 -1743.866964 -1607.415132
49092    gdb_49093               O=CC12COC3CN1C23       3.51391    1.522040    1.252730   2.7313   68.65 -0.2497 -0.0363  0.2134   981.6050  0.125263 -437.840453 -437.833535 -437.832591 -437.871864  26.930 -1596.942007 -1606.821508 -1615.711428 -1486.890106
49093    gdb_49094               O=CC12NCC3OC1C23       3.54755    1.545200    1.281670   3.0447   69.47 -0.2210 -0.0307  0.1903   969.0204  0.124943 -437.836616 -437.829560 -437.828616 -437.868122  27.459 -1594.534254 -1604.327160 -1613.217080 -1484.541967
49094    gdb_49095               O=CC12OCC3CC1C23       3.45387    1.549440    1.280680   3.2507   72.68 -0.2398 -0.0264  0.2135   989.3753  0.136698 -421.805788 -421.798710 -421.797766 -421.837285  27.810 -1723.793578 -1734.461859 -1743.944775 -1607.418269
49095    gdb_49096               O=CC12OCC3NC1C23       3.53752    1.562280    1.290150   3.3409   69.06 -0.2263 -0.0297  0.1966   965.6974  0.125011 -437.834308 -437.827326 -437.826382 -437.865756  27.267 -1593.085964 -1602.925305 -1611.815225 -1483.057281
49096    gdb_49097               O=CC12OCC3OC1C23       3.61066    1.566520    1.298840   2.8629   65.93 -0.2304 -0.0332  0.1971   946.2191  0.112209 -457.717235 -457.710355 -457.709411 -457.748629  26.485 -1531.892541 -1540.907335 -1549.204259 -1428.567537
49097    gdb_49098               C#CC1=C(CCC1)C=O       1.95981    1.593570    0.896850   3.3507   88.62 -0.2445 -0.0728  0.1718  1254.9334  0.135179 -384.696235 -384.687628 -384.686683 -384.729705  31.727 -1791.723938 -1801.433384 -1810.915673 -1676.842727
49098    gdb_49099             C1CC(=C(C1)C#N)C=O       1.95089    1.615860    0.901760   4.0254   81.29 -0.2687 -0.0956  0.1731  1227.0466  0.124847 -400.798597 -400.790313 -400.789369 -400.831970  29.694 -1707.352843 -1716.375794 -1725.265714 -1598.788138
49099    gdb_49100               C#CC1=C(COC1)C=O       2.02332    1.587970    0.899720   3.2881   81.65 -0.2486 -0.0847  0.1640  1211.9154  0.110757 -420.609769 -420.601161 -420.600217 -420.643932  30.201 -1601.132512 -1609.063598 -1617.360522 -1499.801103
49100    gdb_49101             C1C(=C(CO1)C#N)C=O       2.01450    1.608560    0.904520   1.8959   74.51 -0.2716 -0.1086  0.1630  1184.3388  0.100351 -436.709960 -436.701673 -436.700729 -436.744051  28.200 -1515.399094 -1522.642431 -1530.346359 -1420.399879
49101    gdb_49102               C#CC1=C(CCN1)C=O       2.04392    1.587420    0.906770   4.9924   87.13 -0.2114 -0.0578  0.1536  1224.0413  0.124189 -400.745166 -400.736700 -400.735756 -400.778408  31.174 -1673.824409 -1682.733154 -1691.623074 -1565.177501
49102    gdb_49103               C1CNC(=C1C=O)C#N       2.04102    1.602800    0.910940   5.0863   80.57 -0.2343 -0.0809  0.1534  1197.2637  0.113764 -416.845652 -416.837495 -416.836551 -416.878787  29.231 -1588.276107 -1596.489573 -1604.786497 -1485.939429
49103    gdb_49104             C1CC(=C(C1)C=O)C=O       2.27546    1.349400    0.863510   1.4833   81.19 -0.2604 -0.1003  0.1601  1280.1780  0.135366 -421.868753 -421.860184 -421.859240 -421.902534  30.544 -1763.304683 -1773.037347 -1782.520263 -1648.362604
49104    gdb_49105             C1C(=C(CO1)C=O)C=O       2.36031    1.352120    0.868960   0.6040   74.35 -0.2609 -0.1129  0.1480  1235.3452  0.110870 -457.781542 -457.772965 -457.772021 -457.815992  29.056 -1572.245762 -1580.195674 -1588.492598 -1470.838425
49105    gdb_49106               C1CNC(=C1C=O)C=O       2.42334    1.339430    0.874470   2.9134   81.61 -0.2225 -0.0920  0.1305  1248.5272  0.124411 -437.922330 -437.913933 -437.912989 -437.955781  30.004 -1648.320561 -1657.271977 -1666.161897 -1539.548778
49106    gdb_49107            O=CC1=C2CC3C(C1)C23       3.63820    1.444460    1.198520   3.9052   83.41 -0.2288 -0.0808  0.1480  1030.8065  0.136271 -384.605058 -384.598045 -384.597100 -384.636461  27.986 -1734.509550 -1745.219246 -1754.701534 -1618.331278
49107    gdb_49108            O=CC1=C2CC3C(C1)N23       3.78766    1.437110    1.190790   3.1348   79.60 -0.2376 -0.0835  0.1541  1016.2232  0.125086 -400.658918 -400.652048 -400.651104 -400.690283  26.834 -1619.703013 -1629.613263 -1638.503183 -1509.878270
49108    gdb_49109              O=CC1=C2CC3C2N3C1       3.73553    1.456960    1.219940   3.4297   79.26 -0.2323 -0.0937  0.1386  1002.5602  0.124242 -400.633851 -400.626886 -400.625942 -400.665266  27.358 -1603.973245 -1613.823881 -1622.713801 -1494.179878
49109    gdb_49110            O=CC1=C2CN3C(C1)C23       3.75518    1.451600    1.217650   3.0950   80.85 -0.2284 -0.0848  0.1436  1002.4683  0.124545 -400.639892 -400.632947 -400.632003 -400.671246  27.284 -1607.764027 -1617.627213 -1626.517133 -1497.932381
49110    gdb_49111            O=CC1=C2NC3C(C1)C23       3.66202    1.482730    1.225680   4.7251   79.33 -0.2312 -0.0886  0.1426   998.9309  0.124465 -400.623075 -400.616116 -400.615172 -400.654486  27.462 -1597.211208 -1607.065609 -1615.955529 -1487.415331
49111    gdb_49112                O=CC1=C2CCC2CC1       3.02182    1.290910    0.963960   4.0987   87.05 -0.2398 -0.0505  0.1893  1224.6066  0.160363 -385.895954 -385.888027 -385.887083 -385.928616  30.407 -1916.706788 -1928.620046 -1939.288954 -1787.947589
49112    gdb_49113                O=CC1=C2CCC2OC1       3.11941    1.334100    1.001940   3.8439   79.94 -0.2453 -0.0638  0.1815  1158.8870  0.136256 -421.810525 -421.802810 -421.801866 -421.843078  28.874 -1726.766089 -1737.034646 -1746.517562 -1611.053429
49113    gdb_49114                O=CC1=C2CCN2CC1       3.28818    1.264460    0.949640   5.3235   85.72 -0.2068 -0.0301  0.1767  1215.0785  0.149331 -401.950399 -401.942577 -401.941633 -401.982966  29.396 -1802.267344 -1813.357310 -1823.433222 -1679.825905
49114    gdb_49115                O=CC1=C2COC2CC1       3.22743    1.274970    0.970110   2.2928   78.93 -0.2524 -0.0672  0.1852  1178.6704  0.136427 -421.806471 -421.798794 -421.797850 -421.838973  28.796 -1724.222167 -1734.514570 -1743.997486 -1608.477504
49115    gdb_49116                O=CC1=C2NCC2CC1       3.17893    1.283060    0.964190   5.0830   84.55 -0.2164 -0.0336  0.1827  1201.4733  0.149574 -401.943144 -401.935437 -401.934493 -401.975502  29.582 -1797.714766 -1808.876896 -1818.952808 -1675.142178
49116    gdb_49117                O=CC1=C2NCC2OC1       3.30979    1.313710    0.994590   4.4297   77.06 -0.2306 -0.0490  0.1816  1142.4781  0.125388 -437.853447 -437.845914 -437.844970 -437.885792  28.074 -1605.095858 -1614.589442 -1623.479362 -1495.630051
49117    gdb_49118              N=C1NC(C=O)=CC1=O       3.75435    1.177970    0.896640   2.4442   72.86 -0.2503 -0.1236  0.1266  1177.1791  0.089499 -452.792897 -452.785250 -452.784305 -452.825421  27.770 -1418.838637 -1425.594399 -1432.704703 -1329.233489
49118    gdb_49119            C1C(=CC(=O)C1=O)C=O       3.60989    1.115860    0.856850   3.0321   69.75 -0.2484 -0.1302  0.1183  1219.7193  0.087865 -456.610246 -456.602475 -456.601531 -456.643262  27.533 -1465.098601 -1471.777179 -1478.888111 -1376.162378
49119    gdb_49120            C1=C(NC(=O)C1=O)C=O       3.64224    1.187540    0.895550   3.9249   67.20 -0.2576 -0.1338  0.1238  1161.2000  0.076959 -472.681802 -472.674264 -472.673320 -472.714302  27.017 -1361.396463 -1367.332071 -1373.850007 -1278.513819
49120    gdb_49121             O=CC1=CC(=O)C2CC12       3.60273    1.232800    0.977940   0.8316   75.17 -0.2545 -0.1011  0.1534  1142.3832  0.112857 -420.655591 -420.648192 -420.647248 -420.687787  27.774 -1629.886229 -1638.575974 -1646.872898 -1527.320510
49121    gdb_49122             O=CC1=CC(=O)C2NC12       3.68682    1.237170    0.981890   1.3017   71.52 -0.2503 -0.1061  0.1442  1123.1922  0.101260 -436.688260 -436.680937 -436.679993 -436.720443  27.076 -1501.782149 -1509.630404 -1517.334332 -1405.585647
49122    gdb_49123             O=CC1=CC(=O)C2OC12       3.75607    1.238620    0.985380   1.5491   67.37 -0.2614 -0.1175  0.1438  1106.0150  0.088442 -456.565698 -456.558445 -456.557501 -456.597887  26.368 -1437.144330 -1444.147958 -1451.258890 -1347.689157
49123    gdb_49124            N=C1NC(=N)C(C=O)=C1       3.49975    1.245180    0.918420   3.7499   79.07 -0.2556 -0.0997  0.1558  1173.8707  0.101840 -432.903970 -432.896142 -432.895198 -432.936734  28.581 -1476.267006 -1483.797741 -1491.501669 -1380.074896
49124    gdb_49125            N=C1NC(=O)C(C=O)=C1       3.52934    1.252350    0.924350   3.7333   72.74 -0.2611 -0.1117  0.1494  1152.3809  0.089773 -452.804929 -452.797286 -452.796342 -452.837584  27.525 -1426.388825 -1433.147097 -1440.258029 -1336.865881
49125    gdb_49126              N=C1NC(=O)C=C1C=O       2.74062    1.371010    0.913850   3.0755   71.04 -0.2655 -0.1152  0.1503  1156.9140  0.089960 -452.807227 -452.799621 -452.798676 -452.839742  27.509 -1427.830841 -1434.612331 -1441.722635 -1338.220046
49126    gdb_49127            N=C1OC(=O)C(C=O)=C1       3.65368    1.266260    0.940360   3.6373   68.54 -0.2777 -0.1254  0.1523  1123.2084  0.077264 -472.681331 -472.673962 -472.673017 -472.713783  26.170 -1361.100906 -1367.142563 -1373.659872 -1278.188142
49127    gdb_49128              N=C1OC(=O)C=C1C=O       2.81983    1.377270    0.925320   1.1445   66.63 -0.2821 -0.1297  0.1524  1131.8022  0.077411 -472.683341 -472.675989 -472.675045 -472.715723  26.167 -1362.362200 -1368.414524 -1374.932460 -1279.405510
49128    gdb_49129            C1C(=O)C=C(C1=O)C=O       3.40545    1.217470    0.901840   2.4425   69.39 -0.2538 -0.1255  0.1283  1171.2716  0.087545 -456.616432 -456.608529 -456.607584 -456.649971  27.653 -1468.980371 -1475.576118 -1482.686423 -1380.372335
49129    gdb_49130            C1=C(C(=O)NC1=O)C=O       3.57796    1.244300    0.923230   2.4616   65.37 -0.2676 -0.1261  0.1415  1131.9545  0.077453 -472.700962 -472.693449 -472.692505 -472.733629  26.607 -1373.419536 -1379.370831 -1385.888767 -1290.641686
49130    gdb_49131               N=C1OCCC(C=O)=C1       3.53711    1.136850    0.879970   1.6845   79.16 -0.2657 -0.0878  0.1779  1245.8654  0.125379 -437.923433 -437.915615 -437.914671 -437.956142  28.950 -1649.012703 -1658.327447 -1667.217367 -1539.775309
49131    gdb_49132             C1CC(=CC(=O)C1)C=O       3.23142    1.128500    0.860150   1.4461   79.35 -0.2509 -0.0975  0.1535  1283.3836  0.136428 -421.882860 -421.874807 -421.873863 -421.915882  29.922 -1772.156952 -1782.213411 -1791.696327 -1656.738594
49132    gdb_49133               C1CNC(=CC1=O)C=O       3.47393    1.148190    0.882340   2.4876   78.11 -0.2328 -0.0900  0.1428  1239.5621  0.125451 -437.938510 -437.930644 -437.929700 -437.971140  29.415 -1658.473657 -1667.758280 -1676.648200 -1549.186689
49133    gdb_49134             C1C(=CC(=O)CN1)C=O       3.31262    1.140170    0.870620   0.4854   75.74 -0.2279 -0.1023  0.1256  1252.4995  0.125040 -437.916224 -437.908206 -437.907261 -437.949305  29.407 -1644.488991 -1653.678233 -1662.567525 -1535.485030
49134    gdb_49135             C1C(=CC(=O)CO1)C=O       3.40041    1.152960    0.880760   0.7056   72.56 -0.2497 -0.1080  0.1418  1226.0378  0.112103 -457.792116 -457.784235 -457.783290 -457.825054  28.502 -1578.881042 -1587.267700 -1595.563997 -1476.524912
49135    gdb_49136               C1CNC(=O)C=C1C=O       3.42177    1.132670    0.869600   2.3926   75.42 -0.2528 -0.0883  0.1645  1252.5428  0.125796 -437.948173 -437.940252 -437.939307 -437.980979  29.260 -1664.537276 -1673.787386 -1682.676679 -1555.360750
49136    gdb_49137               C1COC(=O)C=C1C=O       3.54921    1.133400    0.880180   2.0934   71.53 -0.2705 -0.1012  0.1694  1225.5653  0.113018 -457.820355 -457.812622 -457.811678 -457.853089  28.129 -1596.601269 -1605.080798 -1613.377722 -1494.117127
49137    gdb_49138               O=CC1=CC(CC1)C#C       4.52900    0.884860    0.779650   2.7076   84.25 -0.2528 -0.0605  0.1923  1419.2687  0.135023 -384.684270 -384.675696 -384.674751 -384.717891  31.651 -1784.215792 -1793.945947 -1803.428236 -1669.429336
49138    gdb_49139               O=CC1=CC(CC1)C#N       4.55382    0.886560    0.781150   2.2378   78.44 -0.2668 -0.0757  0.1912  1388.4579  0.124786 -400.791143 -400.782922 -400.781978 -400.824616  29.570 -1702.675390 -1711.737875 -1720.627795 -1594.173437
49139    gdb_49140               O=CC1=CC(NC1)C#N       3.95149    0.963650    0.884330   2.3238   74.48 -0.2535 -0.0809  0.1727  1280.7431  0.113241 -416.825659 -416.817490 -416.816546 -416.859130  29.063 -1575.730320 -1583.936255 -1592.233179 -1473.604485
49140    gdb_49141               O=CC1=CC(OC1)C#C       4.13804    0.955160    0.868700   2.8574   76.70 -0.2619 -0.0722  0.1897  1302.5886  0.110709 -420.596995 -420.588572 -420.587627 -420.630820  30.097 -1593.116712 -1601.163887 -1609.460184 -1491.573205
49141    gdb_49142               O=CC1=CC(OC1)C#N       4.19764    0.955510    0.870160   3.2806   70.99 -0.2791 -0.0888  0.1903  1274.7664  0.100375 -436.701587 -436.693522 -436.692578 -436.735151  28.107 -1510.144962 -1517.527605 -1525.231533 -1414.815049
49142    gdb_49143               O=CC1=NC(CN1)C#C       4.77855    0.940410    0.836160   2.2820   75.46 -0.2422 -0.0748  0.1674  1318.1260  0.112308 -416.788111 -416.779841 -416.778897 -416.821414  30.108 -1552.168612 -1560.311169 -1568.608093 -1449.937356
49143    gdb_49144               O=CC1=NC(CN1)C#N       4.76091    0.945910    0.840760   3.5123   69.82 -0.2596 -0.0896  0.1701  1285.8932  0.101972 -432.893930 -432.885998 -432.885054 -432.927090  28.097 -1469.966815 -1477.432290 -1485.136218 -1374.023199
49144    gdb_49145               O=CC1=NC(CO1)C#C       4.54949    0.966730    0.868470   2.8957   71.31 -0.2738 -0.0795  0.1943  1278.4971  0.099630 -436.661593 -436.653323 -436.652379 -436.695653  29.004 -1485.048367 -1492.302371 -1500.006299 -1390.029699
49145    gdb_49146              C1CC2(CC2)C=C1C=O       4.37767    0.966160    0.855460   3.8376   88.95 -0.2391 -0.0508  0.1883  1362.2652  0.159567 -385.910614 -385.902277 -385.901333 -385.944027  31.525 -1925.906070 -1937.562049 -1948.230957 -1797.618130
49146    gdb_49147              C1CC12C=C(CO2)C=O       4.85724    0.981640    0.878390   3.4359   83.02 -0.2268 -0.0633  0.1635  1303.7767  0.134957 -421.827460 -421.819309 -421.818365 -421.860738  30.246 -1737.392953 -1747.387917 -1756.870833 -1622.135238
49147    gdb_49148              O=CC1=CC2(CN2)CC1       4.46040    0.971520    0.856780   3.2369   85.95 -0.2409 -0.0606  0.1802  1335.2731  0.148290 -401.952120 -401.943910 -401.942965 -401.985654  30.613 -1803.347287 -1814.193780 -1824.269064 -1681.512649
49148    gdb_49149              O=CC1=CC2(CO2)CC1       4.59339    0.966860    0.853790   2.5891   80.13 -0.2554 -0.0661  0.1893  1318.1226  0.135543 -421.834051 -421.825989 -421.825045 -421.867244  29.877 -1741.528865 -1751.579677 -1761.062593 -1626.217811
49149    gdb_49150              O=CC1=NC2(CC2)CN1       4.68461    1.034880    0.916660   2.6867   80.28 -0.2192 -0.0669  0.1523  1261.4819  0.136673 -418.016972 -418.008989 -418.008045 -418.049715  30.125 -1695.438329 -1705.538087 -1715.021003 -1579.484706
49150    gdb_49151              C1CC12COC(=N2)C=O       3.78429    1.123760    0.936110   3.9437   75.28 -0.2429 -0.0750  0.1680  1228.3101  0.123787 -437.887977 -437.880001 -437.879057 -437.921164  29.084 -1626.763744 -1635.979341 -1644.869261 -1517.826299
49151    gdb_49152              O=CC1=CC2C3C1CN23       4.01690    1.377370    1.185800   2.3119   77.34 -0.2419 -0.0661  0.1759  1021.3589  0.125893 -400.713663 -400.706943 -400.705999 -400.744927  26.551 -1654.055993 -1664.060369 -1672.950289 -1544.167872
49152    gdb_49153              O=CC1=CC2C3CC1C23       3.87400    1.374780    1.177960   3.7473   80.70 -0.2388 -0.0531  0.1857  1045.9294  0.137686 -384.678226 -384.671411 -384.670467 -384.709530  27.356 -1780.423128 -1791.257071 -1800.739987 -1664.182733
49153    gdb_49154              O=CC1=CC2C3CC1N23       3.94102    1.399390    1.189500   3.3976   76.76 -0.2309 -0.0664  0.1645  1020.3191  0.126029 -400.719907 -400.713163 -400.712219 -400.751218  26.497 -1657.974159 -1667.963475 -1676.853395 -1548.115531
49154    gdb_49155              O=CC1=CC2C3OC1C23       4.00143    1.410030    1.208480   4.5477   74.09 -0.2399 -0.0598  0.1801   998.3491  0.113085 -420.592157 -420.585509 -420.584565 -420.623339  26.208 -1590.080823 -1599.241827 -1607.538751 -1486.878810
49155    gdb_49156              O=CC1=CN2C3CC1C23       4.01504    1.380380    1.193810   2.5137   76.49 -0.2402 -0.0587  0.1815  1019.6824  0.125588 -400.713241 -400.706501 -400.705557 -400.744513  26.649 -1653.791184 -1663.783010 -1672.672930 -1543.908083
49156    gdb_49157              O=CC1=NC2C3CN1C23       4.05050    1.487950    1.265240   3.7674   71.09 -0.2439 -0.0771  0.1668   963.5140  0.113972 -416.757297 -416.750704 -416.749759 -416.788524  25.645 -1532.832550 -1542.027439 -1550.323735 -1429.298585
49157    gdb_49158              O=CC1=CC2C3CC2C13       4.25649    1.252850    1.091610   3.5379   81.38 -0.2421 -0.0608  0.1813  1105.6538  0.137489 -384.650159 -384.643404 -384.642460 -384.681461  27.037 -1762.810833 -1773.682426 -1783.165342 -1646.569183
49158    gdb_49159              O=CC1=CC2C3CN2C13       4.33575    1.278340    1.113330   3.6157   77.32 -0.2324 -0.0721  0.1603  1074.5055  0.125698 -400.675878 -400.669202 -400.668258 -400.707141  26.347 -1630.345566 -1640.377552 -1649.267472 -1520.456817
49159    gdb_49160              O=CC1=CC2C3OC2C13       4.39828    1.243490    1.080910   3.2379   73.09 -0.2452 -0.0726  0.1726  1071.8166  0.112608 -420.558076 -420.551422 -420.550478 -420.589368  26.115 -1568.694689 -1577.851928 -1586.148852 -1465.561702
49160    gdb_49161              O=CC1=CC2CC(C1)O2       4.00933    1.206520    1.078740   3.1237   75.76 -0.2483 -0.0633  0.1849  1119.8562  0.137349 -421.826538 -421.819394 -421.818450 -421.858234  28.025 -1736.814390 -1747.441255 -1756.924171 -1620.563955
49161    gdb_49162              O=CC1=CC2CC(C2)C1       3.83892    1.196490    1.067310   3.5442   83.70 -0.2446 -0.0510  0.1936  1163.6916  0.161666 -385.908082 -385.900772 -385.899827 -385.939818  29.354 -1924.317217 -1936.617648 -1947.285929 -1794.976944
49162    gdb_49163              O=CC1=NC2CC(C2)N1       4.05235    1.279610    1.142310   2.9843   75.05 -0.2264 -0.0619  0.1645  1079.1941  0.138286 -418.013557 -418.006275 -418.005331 -418.045331  28.559 -1693.295386 -1703.835027 -1713.317943 -1576.733707
49163    gdb_49164              O=CC1=NC2CC(C2)O1       4.13023    1.290980    1.157810   3.8398   71.11 -0.2596 -0.0677  0.1919  1058.7501  0.126001 -437.885912 -437.878982 -437.878038 -437.917434  26.966 -1625.467938 -1635.339910 -1644.229830 -1515.485691
49164    gdb_49165               O=CC1=CC2CC1C2=O       3.10071    1.314080    1.177250   3.8868   75.15 -0.2573 -0.0694  0.1879  1062.3192  0.112711 -420.628330 -420.621109 -420.620165 -420.660368  27.378 -1612.779706 -1621.581147 -1629.878071 -1510.114841
49165    gdb_49166               O=CC1=CC2NC1C2=O       3.07559    1.343940    1.192750   3.9534   71.47 -0.2578 -0.0785  0.1793  1035.7415  0.101229 -436.663587 -436.656462 -436.655518 -436.695572  26.688 -1486.299620 -1494.272121 -1501.976049 -1389.978871
49166    gdb_49167               O=CC1=CC2OC1C2=O       3.16726    1.324540    1.174340   3.3238   67.58 -0.2693 -0.0839  0.1854  1030.6351  0.088254 -456.540081 -456.532962 -456.532018 -456.572158  26.180 -1421.069432 -1428.157146 -1435.268078 -1331.543978
49167    gdb_49168               O=CC1=CC2CC1C=C2       3.58963    1.351900    1.242860   3.3899   79.54 -0.2385 -0.0596  0.1788  1040.7319  0.138066 -384.696106 -384.689264 -384.688320 -384.727436  27.585 -1791.642989 -1802.459989 -1811.942905 -1675.418910
49168    gdb_49169               O=CC1=CC2OC1C=C2       3.69353    1.384960    1.266790   3.4015   71.58 -0.2393 -0.0720  0.1673   995.1830  0.113415 -420.607568 -420.600837 -420.599893 -420.638915  26.458 -1599.751364 -1608.860285 -1617.157209 -1496.652891
49169    gdb_49170               O=CC1=CC2CC2C1=O       2.96033    1.417460    1.036270   4.3893   74.22 -0.2447 -0.0855  0.1592  1105.0217  0.112878 -420.655693 -420.648255 -420.647311 -420.687867  27.820 -1629.950235 -1638.615507 -1646.912431 -1527.370711
49170    gdb_49171               O=CC1=CC2CN2C1=O       3.17711    1.417730    1.049340   4.0227   70.49 -0.2553 -0.0936  0.1617  1073.9344  0.101159 -436.700427 -436.693147 -436.692203 -436.732508  26.802 -1509.417051 -1517.292289 -1524.996217 -1413.156543
49171    gdb_49172               O=CC1=CC2NC2C1=O       3.00859    1.420860    1.035780   4.7476   70.05 -0.2455 -0.0924  0.1531  1086.4330  0.101190 -436.686877 -436.679495 -436.678551 -436.719058  27.182 -1500.914304 -1508.725536 -1516.429464 -1404.716547
49172    gdb_49173               O=CC1=CC2OC2C1=O       3.03233    1.425970    1.037320   3.2532   65.61 -0.2541 -0.1061  0.1480  1067.0629  0.088403 -456.564256 -456.556950 -456.556005 -456.596441  26.462 -1436.239462 -1443.209832 -1450.320136 -1346.781779
49173    gdb_49174                O=CC1=CC2CC2CC1       3.68921    1.159520    0.976450   3.8768   85.58 -0.2421 -0.0476  0.1945  1223.1801  0.161264 -385.917045 -385.909339 -385.908395 -385.949237  30.376 -1929.941580 -1941.993518 -1952.662426 -1800.887452
49174    gdb_49175                O=CC1=CC2CC2OC1       3.85349    1.198960    1.008640   4.0364   78.51 -0.2377 -0.0564  0.1813  1161.3169  0.136748 -421.827301 -421.819782 -421.818838 -421.859398  29.084 -1737.293179 -1747.684729 -1757.167645 -1621.294376
49175    gdb_49176                O=CC1=CC2CN2CC1       4.00568    1.131480    0.948280   2.8175   82.33 -0.2321 -0.0592  0.1729  1221.9171  0.149030 -401.945286 -401.937603 -401.936659 -401.977643  29.562 -1799.058890 -1810.236081 -1820.311993 -1676.485675
49176    gdb_49177                O=CC1=CC2NC2CC1       3.77489    1.168840    0.982390   4.5113   81.52 -0.2447 -0.0535  0.1912  1197.7052  0.149739 -401.957107 -401.949515 -401.948571 -401.989255  29.594 -1806.476674 -1817.710968 -1827.786880 -1683.772309
49177    gdb_49178                O=CC1=CC2OC2CC1       3.81777    1.176840    0.987280   3.0883   77.32 -0.2538 -0.0653  0.1885  1174.2002  0.136880 -421.840065 -421.832551 -421.831607 -421.872206  28.852 -1745.302704 -1755.697391 -1765.180307 -1629.331511
49178    gdb_49179                O=CC1=CN2CC2CC1       3.74486    1.185230    0.988660   3.2558   81.81 -0.2377 -0.0488  0.1889  1191.0824  0.149189 -401.950397 -401.942683 -401.941739 -401.982712  29.684 -1802.266089 -1813.423826 -1823.499738 -1679.666518
49179    gdb_49180                O=CC1=NC2CC2CN1       3.86015    1.248850    1.035490   2.9755   77.49 -0.2215 -0.0605  0.1610  1138.3161  0.138323 -418.021857 -418.014330 -418.013386 -418.053968  28.927 -1698.503711 -1708.889612 -1718.372528 -1582.153502
49180    gdb_49181                O=CC1=NC2CC2CO1       3.96570    1.250490    1.049500   4.0896   73.36 -0.2488 -0.0646  0.1842  1118.2336  0.125254 -437.889291 -437.881796 -437.880852 -437.921595  28.065 -1627.588291 -1637.105720 -1645.995640 -1518.096756
49181    gdb_49182              O=CC1=CC2CC3C1N23       3.99531    1.334600    1.182610   3.4372   75.83 -0.2314 -0.0674  0.1640  1039.8992  0.126031 -400.718699 -400.711958 -400.711014 -400.750009  26.504 -1657.216128 -1667.207327 -1676.097247 -1547.356873
49182    gdb_49183              O=CC1=CC2CC3C2C13       3.86162    1.327130    1.175260   3.6190   79.97 -0.2416 -0.0543  0.1873  1061.5963  0.137657 -384.676800 -384.669985 -384.669041 -384.708107  27.370 -1779.528300 -1790.362243 -1799.845159 -1663.289788
49183    gdb_49184              O=CC1=CC2CN3C2C13       3.93924    1.353220    1.191460   4.2516   76.42 -0.2452 -0.0634  0.1817  1032.2308  0.125830 -400.712045 -400.705327 -400.704383 -400.743294  26.577 -1653.040684 -1663.046315 -1671.936235 -1543.143150
49184    gdb_49185              O=CC1=CC2OC3C2C13       4.02208    1.345260    1.197930   3.0615   72.34 -0.2432 -0.0663  0.1769  1013.2435  0.113178 -420.589407 -420.582794 -420.581849 -420.620592  26.105 -1588.355173 -1597.538140 -1605.834437 -1485.155043
49185    gdb_49186              O=CC1=CN2CC3C2C13       4.05434    1.335440    1.185160   2.6070   76.46 -0.2271 -0.0581  0.1690  1035.1295  0.125700 -400.704365 -400.697636 -400.696691 -400.735622  26.635 -1648.221414 -1658.220143 -1667.109435 -1538.328901
49186    gdb_49187              O=CC1=NC2CC3C2N13       3.96804    1.422670    1.264740   3.8194   70.59 -0.2587 -0.0779  0.1809   982.8720  0.113984 -416.767665 -416.761077 -416.760133 -416.798896  25.621 -1539.338563 -1548.536590 -1556.833514 -1435.807108
49187    gdb_49188                O=CC1=CC2CC1CO2       3.51872    1.326010    1.229330   2.4568   75.47 -0.2497 -0.0657  0.1839  1046.3196  0.137980 -421.837692 -421.830698 -421.829754 -421.869294  27.496 -1743.813626 -1754.534617 -1764.017533 -1627.504205
49188    gdb_49189                O=CC1=CC2CCC1C2       3.33703    1.319000    1.214490   3.4429   82.73 -0.2457 -0.0544  0.1913  1092.3313  0.162227 -385.921682 -385.914447 -385.913503 -385.953458  28.930 -1932.851339 -1945.198834 -1955.867742 -1803.536167
49189    gdb_49190                O=CC1=CC2CCC1O2       3.45319    1.350140    1.234580   3.2865   74.94 -0.2543 -0.0647  0.1896  1045.8139  0.137982 -421.840894 -421.833823 -421.832879 -421.872635  27.581 -1745.822909 -1756.495582 -1765.978498 -1629.600712
49190    gdb_49191                O=CC1=CC2COC1C2       3.48389    1.342150    1.235030   4.3135   75.87 -0.2455 -0.0624  0.1831  1047.6679  0.137979 -421.837246 -421.830256 -421.829312 -421.868813  27.473 -1743.533757 -1754.257258 -1763.740174 -1627.202373
49191    gdb_49192                O=CC1=CC2COC1O2       3.61625    1.378480    1.260000   4.1703   68.09 -0.2577 -0.0730  0.1846   999.6323  0.113722 -457.759089 -457.752279 -457.751335 -457.790617  26.069 -1558.156303 -1567.215023 -1575.511947 -1454.915385
49192    gdb_49193                O=CC1=CC2OCC1O2       3.64689    1.361300    1.254580   1.9508   67.95 -0.2586 -0.0745  0.1840   998.5128  0.113845 -457.760479 -457.753681 -457.752736 -457.792022  26.035 -1559.028540 -1568.094790 -1576.391087 -1455.797035
49193    gdb_49194                O=CC1=CC2CCC2C1       4.00613    1.085900    0.974600   3.4453   84.31 -0.2470 -0.0541  0.1929  1245.1774  0.160691 -385.910956 -385.903179 -385.902235 -385.943604  29.908 -1926.120678 -1938.128062 -1948.796970 -1797.352693
49194    gdb_49195                O=CC1=CC2CCN2C1       4.24255    1.104260    0.985070   3.4018   80.73 -0.2231 -0.0611  0.1620  1212.1958  0.149118 -401.945365 -401.937748 -401.936804 -401.977838  28.918 -1799.108464 -1810.327069 -1820.402981 -1676.608039
49195    gdb_49196                O=CC1=CC2COC2C1       4.14904    1.108110    0.990570   3.8342   77.12 -0.2525 -0.0616  0.1909  1191.1398  0.136848 -421.832703 -421.825205 -421.824260 -421.865116  28.193 -1740.682983 -1751.087710 -1760.569998 -1624.882472
49196    gdb_49197                O=CC1=CC2OCC2C1       4.17542    1.096730    0.981970   2.0550   76.00 -0.2523 -0.0664  0.1859  1195.3304  0.136952 -421.830217 -421.822680 -421.821736 -421.862781  28.194 -1739.122996 -1749.503250 -1758.986166 -1623.417239
49197    gdb_49198                O=CC1=CN2CCC2C1       4.34922    1.084920    0.963980   4.5298   84.43 -0.2121 -0.0389  0.1731  1228.7135  0.149579 -401.955450 -401.947825 -401.946880 -401.987947  28.927 -1805.436892 -1816.650478 -1826.725762 -1682.951528
49198    gdb_49199                O=CC1=NC2CCC2N1       4.06247    1.178370    1.052610   2.6465   75.30 -0.2247 -0.0686  0.1561  1149.4834  0.137565 -418.018320 -418.010688 -418.009744 -418.050937  28.806 -1696.284211 -1706.604224 -1716.087140 -1580.251522
49199    gdb_49200                O=CC1=NC2CCC2O1       4.23160    1.183850    1.051770   3.3846   71.46 -0.2590 -0.0741  0.1849  1134.2346  0.125147 -437.894597 -437.887177 -437.886233 -437.927204  27.441 -1630.917854 -1640.482346 -1649.372266 -1521.616454
49200    gdb_49201                C1C=CC=CC=C1C=O       3.34779    1.272890    0.982980   3.2494   88.99 -0.2305 -0.0751  0.1554  1175.5427  0.137541 -384.729332 -384.721747 -384.720803 -384.761450  29.239 -1812.492603 -1822.843364 -1832.326280 -1696.763001
49201    gdb_49202              C1C=CC=C(C=C1)C=O       3.45479    1.232670    0.953370   3.6320   88.43 -0.2325 -0.0703  0.1622  1202.0909  0.137251 -384.726572 -384.718921 -384.717977 -384.758717  29.455 -1810.760678 -1821.070024 -1830.552940 -1695.048019
49202    gdb_49203               C1CC=CC=C(C1)C=O       3.24491    1.160110    0.885150   3.6786   91.83 -0.2331 -0.0692  0.1639  1296.5397  0.161020 -385.929219 -385.921089 -385.920144 -385.962276  30.964 -1937.580875 -1949.366749 -1960.035029 -1809.069541
49203    gdb_49204               C1C=CC=C(CO1)C=O       3.37007    1.209910    0.919610   4.1361   84.88 -0.2394 -0.0770  0.1624  1226.8348  0.136655 -421.842208 -421.834297 -421.833353 -421.875084  29.492 -1746.647456 -1756.793022 -1766.275938 -1631.137482
49204    gdb_49205              N=C1NC=C(C=O)C1=O       3.45185    1.317240    0.953410   8.5479   72.83 -0.2426 -0.0977  0.1449  1123.9228  0.089215 -452.783292 -452.775515 -452.774571 -452.815926  27.946 -1412.811413 -1419.485599 -1426.596531 -1323.275291
49205    gdb_49206            C1C=C(C(=O)C1=O)C=O       3.28073    1.313600    0.943450   6.2902   68.16 -0.2418 -0.1088  0.1330  1133.9227  0.087560 -456.605895 -456.598039 -456.597095 -456.639050  27.656 -1462.368309 -1468.993549 -1476.104481 -1373.519310
49206    gdb_49207          C1=C(C(=O)C(=O)N1)C=O       3.48528    1.305250    0.949610   7.1986   66.68 -0.2487 -0.1147  0.1340  1107.9777  0.077080 -472.680683 -472.673088 -472.672144 -472.713213  26.971 -1360.694281 -1366.594120 -1373.112056 -1277.830462
49207    gdb_49208               N=C1CC=C(CO1)C=O       4.36574    1.037530    0.867610   2.1578   75.83 -0.2623 -0.0709  0.1915  1270.3664  0.124518 -437.916383 -437.908261 -437.907316 -437.949992  29.337 -1644.588765 -1653.712746 -1662.602038 -1535.916129
49208    gdb_49209               C1CC(=CCC1=O)C=O       4.12354    1.006100    0.843170   2.3181   77.46 -0.2506 -0.0621  0.1886  1307.9839  0.135795 -421.880524 -421.872355 -421.871411 -421.913881  30.168 -1770.691091 -1780.674759 -1790.157675 -1655.482949
49209    gdb_49210               C1C=C(CNC1=O)C=O       4.51959    1.003940    0.829720   1.6547   74.79 -0.2519 -0.0664  0.1855  1297.4225  0.125195 -437.949155 -437.940997 -437.940053 -437.982824  29.434 -1665.153490 -1674.254880 -1683.144800 -1556.518504
49210    gdb_49211               C1C=C(COC1=O)C=O       4.49822    1.025870    0.850680   3.6117   70.84 -0.2707 -0.0752  0.1955  1261.4869  0.112165 -457.817739 -457.809668 -457.808724 -457.851785  28.494 -1594.959706 -1603.227137 -1611.524061 -1493.298855
49211    gdb_49212               C1CC(=O)NC=C1C=O       4.62261    1.001400    0.840730   2.5945   78.05 -0.2412 -0.0582  0.1830  1285.4086  0.125771 -437.959758 -437.951916 -437.950972 -437.992478  29.218 -1671.806968 -1681.106651 -1689.996571 -1562.576476
49212    gdb_49213             C1C(=CNC(=O)N1)C=O       4.84859    1.020720    0.847590   1.9858   74.03 -0.2358 -0.0530  0.1828  1256.8685  0.114615 -454.020281 -454.012200 -454.011256 -454.054791  28.849 -1561.181524 -1569.442052 -1577.738976 -1459.451647
49213    gdb_49214             C1C(=CNC(=O)O1)C=O       4.88588    1.037840    0.868290   3.8822   70.38 -0.2524 -0.0655  0.1868  1223.0274  0.102003 -473.888949 -473.881271 -473.880327 -473.921803  27.548 -1491.040450 -1498.665312 -1506.369240 -1395.008983
49214    gdb_49215             C1C(=O)CN=C(N1)C=O       4.47181    1.058250    0.872420   0.9946   69.76 -0.2433 -0.0731  0.1702  1234.6171  0.112757 -453.982230 -453.974138 -453.973194 -454.015989  28.853 -1537.304179 -1545.557805 -1553.854729 -1435.103043
49215    gdb_49216             C1C(=O)COC(=N1)C=O       4.63321    1.056500    0.872370   1.3197   65.61 -0.2550 -0.0761  0.1789  1222.3420  0.099612 -473.848155 -473.840013 -473.839068 -473.882547  28.049 -1465.441848 -1472.775546 -1480.478846 -1370.375490
49216    gdb_49217               O=CC1=CCC(C1)C#C       3.91783    0.937120    0.782790   3.1573   83.67 -0.2523 -0.0595  0.1928  1403.2455  0.135007 -384.685712 -384.677182 -384.676238 -384.719290  31.628 -1785.120660 -1794.878425 -1804.361341 -1670.307221
49217    gdb_49218               O=CC1=CCC(C1)C#N       3.91139    0.942370    0.786640   4.3375   78.16 -0.2651 -0.0724  0.1927  1370.2608  0.124826 -400.793155 -400.784988 -400.784044 -400.826583  29.509 -1703.937939 -1713.034309 -1721.924229 -1595.407747
49218    gdb_49219               O=CC1=CNC(C1)C#C       3.35651    1.040850    0.906910   4.9131   82.19 -0.2163 -0.0350  0.1813  1277.6003  0.124139 -400.736515 -400.728126 -400.727182 -400.770016  30.979 -1668.395829 -1677.352892 -1686.242812 -1559.911445
49219    gdb_49220               O=CC1=CNC(C1)C#N       3.37711    1.048480    0.913720   4.7563   76.53 -0.2337 -0.0503  0.1834  1245.9965  0.113765 -416.841488 -416.833444 -416.832499 -416.874795  28.988 -1585.663160 -1593.947534 -1602.243830 -1483.434414
49220    gdb_49221               O=CC1=NCC(N1)C#C       3.04920    1.171540    0.963780   2.3061   74.31 -0.2439 -0.0729  0.1710  1202.3584  0.112394 -416.789760 -416.781540 -416.780596 -416.823061  29.996 -1553.203374 -1561.377306 -1569.674230 -1450.970863
49221    gdb_49222               O=CC1=NCC(N1)C#N       3.10807    1.167660    0.962190   2.9271   69.11 -0.2626 -0.0871  0.1756  1178.9312  0.101917 -432.894532 -432.886634 -432.885690 -432.927677  28.074 -1470.344576 -1477.831386 -1485.535314 -1374.391547
49222    gdb_49223               O=CC1=NCC(O1)C#C       4.29732    0.981240    0.878640   3.8041   70.76 -0.2710 -0.0799  0.1912  1270.9369  0.099250 -436.659856 -436.651566 -436.650622 -436.693845  29.138 -1483.958384 -1491.199837 -1498.903765 -1388.895163
49223    gdb_49224               O=CC1=NCC(O1)C#N       4.30627    0.985860    0.882270   2.9812   65.54 -0.2890 -0.0951  0.1938  1241.4551  0.088861 -452.762532 -452.754605 -452.753661 -452.796217  27.145 -1399.784326 -1406.364386 -1413.475318 -1310.907717
49224    gdb_49225              C1CC12CC=C(C2)C=O       3.72964    1.040430    0.883680   3.3653   84.51 -0.2478 -0.0532  0.1946  1327.2708  0.159318 -385.907583 -385.899330 -385.898386 -385.941032  31.412 -1924.004090 -1935.712780 -1946.381688 -1795.738740
49225    gdb_49226              O=CC1=CCC2(CN2)C1       3.82436    1.042630    0.884960   4.4429   81.06 -0.2465 -0.0564  0.1901  1303.2931  0.148046 -401.948910 -401.940808 -401.939864 -401.982213  30.546 -1801.332983 -1812.247247 -1822.323159 -1679.353391
49226    gdb_49227              O=CC1=CCC2(CO2)C1       3.87521    1.049240    0.887980   3.5723   77.35 -0.2534 -0.0593  0.1941  1279.9865  0.135184 -421.833250 -421.825250 -421.824306 -421.866399  29.880 -1741.026231 -1751.115948 -1760.598864 -1625.687566
49227    gdb_49228              C1CC12CC(=CN2)C=O       4.03057    1.033620    0.888770   5.4205   85.15 -0.2019 -0.0276  0.1743  1304.1982  0.148025 -401.960133 -401.951935 -401.950991 -401.993224  31.287 -1808.375516 -1819.229540 -1829.305452 -1686.262893
49228    gdb_49229              O=CC1=NCC2(CC2)N1       3.69977    1.138710    0.947470   2.6215   76.41 -0.2223 -0.0683  0.1539  1229.2745  0.136352 -418.012306 -418.004303 -418.003359 -418.045131  30.230 -1692.510372 -1702.597579 -1712.080495 -1576.608205
49229    gdb_49230              C1CC12CN=C(O2)C=O       4.71710    1.034240    0.915840   4.1702   72.15 -0.2494 -0.0756  0.1738  1250.6916  0.123440 -437.885232 -437.877237 -437.876293 -437.918553  29.185 -1625.041232 -1634.244907 -1643.134827 -1516.187873
49230    gdb_49231                O=CC1=CCC2CC1C2       3.27363    1.342470    1.122310   3.5225   83.36 -0.2472 -0.0529  0.1943  1122.2007  0.161554 -385.908348 -385.901043 -385.900099 -385.940072  29.316 -1924.484134 -1936.787703 -1947.456611 -1795.136332
49231    gdb_49232                O=CC1=CCC2CC1O2       3.38520    1.367640    1.141800   3.9605   75.77 -0.2441 -0.0620  0.1821  1077.1662  0.137295 -421.827417 -421.820267 -421.819323 -421.859098  27.996 -1737.365971 -1747.989070 -1757.471986 -1621.106123
49232    gdb_49233                O=CC1=CCN2CC1C2       3.45375    1.342120    1.130940   2.4056   79.59 -0.2235 -0.0594  0.1642  1094.0631  0.149883 -401.933392 -401.926250 -401.925306 -401.965005  28.422 -1791.595298 -1803.111971 -1813.187883 -1668.555216
49233    gdb_49234                O=CC1=CNC2CC1C2       3.37168    1.362290    1.138770   5.6913   82.11 -0.2045 -0.0251  0.1794  1090.0450  0.150264 -401.961574 -401.954153 -401.953209 -401.993349  29.390 -1809.279757 -1820.621355 -1830.697267 -1686.341331
49234    gdb_49235                O=CC1=CCC2CC2C1       3.39399    1.204340    0.986540   3.4587   83.51 -0.2471 -0.0488  0.1983  1215.9166  0.160799 -385.914985 -385.907147 -385.906203 -385.947530  30.470 -1928.648912 -1940.618018 -1951.286926 -1799.816294
49235    gdb_49236                O=CC1=CCC2CN2C1       3.43298    1.243720    1.015280   3.7697   80.08 -0.2299 -0.0563  0.1735  1172.6522  0.148862 -401.946745 -401.939005 -401.938060 -401.979234  29.659 -1799.974426 -1811.115848 -1821.191133 -1677.484042
49236    gdb_49237                O=CC1=CCC2NC2C1       3.49637    1.206800    0.980530   4.1745   80.20 -0.2454 -0.0461  0.1993  1198.9550  0.149464 -401.958265 -401.950570 -401.949626 -401.990745  29.612 -1807.203330 -1818.372990 -1828.448902 -1684.707298
49237    gdb_49238                O=CC1=CCC2OC2C1       3.55316    1.212040    0.983020   3.6534   76.26 -0.2520 -0.0537  0.1983  1177.6644  0.136601 -421.842445 -421.834834 -421.833889 -421.874876  28.880 -1746.796176 -1757.129994 -1766.612283 -1631.006960
49238    gdb_49239                O=CC1=CCN2CC2C1       3.55609    1.208100    1.003400   2.2726   80.07 -0.2351 -0.0562  0.1789  1181.9412  0.148873 -401.947410 -401.939688 -401.938744 -401.979911  29.616 -1800.391719 -1811.544437 -1821.620349 -1677.908865
49239    gdb_49240                O=CC1=CNC2CC2C1       3.57934    1.206810    0.986020   5.5796   83.02 -0.2071 -0.0205  0.1865  1192.2644  0.150008 -401.969797 -401.962081 -401.961136 -402.002111  30.067 -1814.439763 -1825.596246 -1835.671530 -1691.839565
49240    gdb_49241                O=CC1=NCC2CC2N1       3.53322    1.293160    1.038730   2.8907   75.90 -0.2266 -0.0590  0.1676  1135.9812  0.138043 -418.019761 -418.012185 -418.011241 -418.052017  29.084 -1697.188452 -1707.543605 -1717.026521 -1580.929232
49241    gdb_49242                O=CC1=NCC2CC2O1       3.67874    1.287200    1.033830   3.9388   71.73 -0.2582 -0.0619  0.1963  1125.7682  0.124956 -437.886739 -437.879187 -437.878243 -437.919258  28.176 -1625.986888 -1635.468549 -1644.358469 -1516.630267
49242    gdb_49243                O=CC1=CCC2CCC12       2.82163    1.465270    1.074650   3.3382   83.12 -0.2466 -0.0529  0.1936  1138.1222  0.160653 -385.910699 -385.902915 -385.901971 -385.943324  29.907 -1925.959408 -1937.962400 -1948.631308 -1797.176991
49243    gdb_49244                O=CC1=CCC2COC12       2.95833    1.463070    1.080560   4.8195   75.92 -0.2454 -0.0597  0.1856  1102.5011  0.136866 -421.829523 -421.821955 -421.821011 -421.862109  28.171 -1738.687504 -1749.048306 -1758.531222 -1622.995553
49244    gdb_49245                O=CC1=CCC2OCC12       3.02066    1.442950    1.079120   2.7351   76.15 -0.2516 -0.0608  0.1908  1097.2232  0.136887 -421.833574 -421.826082 -421.825137 -421.865947  28.160 -1741.229543 -1751.638035 -1761.120324 -1625.403932
49245    gdb_49246                O=CC1=CCN2CCC12       2.95216    1.481190    1.087950   2.9490   79.60 -0.2225 -0.0600  0.1625  1107.3204  0.149026 -401.945385 -401.937744 -401.936800 -401.977889  28.934 -1799.121014 -1810.324559 -1820.400471 -1676.640042
49246    gdb_49247                O=CC1=CNC2CCC12       2.93316    1.455380    1.076080   5.3730   82.14 -0.2041 -0.0278  0.1763  1116.4633  0.149445 -401.964316 -401.956533 -401.955588 -401.996991  29.713 -1811.000387 -1822.114826 -1832.190111 -1688.626719
49247    gdb_49248                O=CC1=CNC2COC12       3.12650    1.435330    1.076750   6.7814   75.29 -0.2150 -0.0333  0.1816  1085.1873  0.125197 -437.882871 -437.875067 -437.874123 -437.915902  28.315 -1623.559683 -1632.883212 -1641.773132 -1514.524347
49248    gdb_49249                O=CC1=NCC2CCN12       2.89237    1.610530    1.133690   3.1621   74.80 -0.2322 -0.0676  0.1646  1057.7569  0.137797 -418.005359 -417.997841 -417.996897 -418.037743  28.058 -1688.151067 -1698.542616 -1708.025532 -1571.972168
49249    gdb_49250              C1C=CC=CC(=C1)C=O       3.38533    1.240620    0.967670   3.4528   86.25 -0.2316 -0.0556  0.1760  1193.8167  0.137287 -384.725879 -384.718230 -384.717286 -384.758005  29.465 -1810.325814 -1820.636415 -1830.119331 -1694.601232
49250    gdb_49251               C1CC(=CCC=C1)C=O       3.12602    1.180300    0.890240   3.3460   85.95 -0.2465 -0.0490  0.1975  1291.7519  0.160418 -385.919307 -385.911013 -385.910069 -385.952727  31.279 -1931.361005 -1943.043968 -1953.712876 -1803.077458
49251    gdb_49252               C1C=C(COC=N1)C=O       3.37671    1.218060    0.921280   2.3130   75.22 -0.2547 -0.0646  0.1901  1202.7631  0.124684 -437.896385 -437.888339 -437.887394 -437.929858  28.903 -1632.039840 -1641.211511 -1650.100804 -1523.281863
49252    gdb_49253               C1C=CCN=C(N1)C=O       3.22551    1.259750    0.917440   2.7433   79.53 -0.2307 -0.0538  0.1769  1224.7049  0.137262 -418.022243 -418.014011 -418.013067 -418.055888  30.003 -1698.745929 -1708.689437 -1718.172353 -1583.358319
49253    gdb_49254               C1C=CCOC(=N1)C=O       3.40271    1.259240    0.940570   3.8575   74.70 -0.2531 -0.0611  0.1920  1192.6747  0.124056 -437.888212 -437.880021 -437.879076 -437.921860  29.283 -1626.911209 -1635.991892 -1644.881184 -1518.263046
49254    gdb_49255               N=C1CC(C=O)=CCO1       2.95561    1.242520    0.895750   4.8064   75.70 -0.2614 -0.0692  0.1923  1230.2311  0.124263 -437.915713 -437.907478 -437.906534 -437.949884  29.393 -1644.168334 -1653.221406 -1662.111326 -1535.848358
49255    gdb_49256               N=C1CCN=C(N1)C=O       2.79488    1.372540    0.945880   0.8124   75.81 -0.2500 -0.0804  0.1696  1181.5943  0.126215 -434.108724 -434.100928 -434.099984 -434.141329  29.155 -1604.409364 -1613.737285 -1622.627205 -1494.746518
49256    gdb_49257               N=C1NC(C=O)=CCO1       2.93358    1.362810    0.945530   4.3993   74.10 -0.2283 -0.0737  0.1546  1162.1714  0.113584 -453.980561 -453.972744 -453.971800 -454.013366  28.800 -1536.256866 -1544.683057 -1552.979981 -1433.457087
49257    gdb_49258             C1CC(=O)CC(=C1)C=O       2.83707    1.218460    0.889180   4.2951   77.38 -0.2459 -0.0625  0.1834  1258.3675  0.135790 -421.880236 -421.872048 -421.871104 -421.913635  30.177 -1770.510368 -1780.482114 -1789.965030 -1655.328581
49258    gdb_49259             C1CC(=O)NC(=C1)C=O       2.72255    1.351720    0.924450   4.5009   75.86 -0.2381 -0.0705  0.1676  1200.0845  0.125464 -437.957084 -437.949246 -437.948302 -437.989768  29.291 -1670.129009 -1679.431202 -1688.321122 -1560.875927
49259    gdb_49260             C1C=C(CC(=O)N1)C=O       2.90982    1.230800    0.874100   5.4468   74.50 -0.2473 -0.0652  0.1821  1245.0264  0.125062 -437.947935 -437.939780 -437.938835 -437.981533  29.482 -1664.387929 -1673.491202 -1682.380494 -1555.708390
49260    gdb_49261             C1C=C(NC(=O)N1)C=O       2.84993    1.356720    0.925780   5.0411   72.09 -0.2321 -0.0703  0.1618  1175.6041  0.114072 -454.015278 -454.007246 -454.006302 -454.048782  29.016 -1558.042096 -1566.333373 -1574.630297 -1455.680945
49261    gdb_49262             C1C=C(CC(=O)O1)C=O       3.01021    1.225070    0.880020   4.8018   70.73 -0.2647 -0.0735  0.1912  1222.6502  0.111986 -457.817800 -457.809676 -457.808732 -457.852282  28.512 -1594.997984 -1603.232157 -1611.529081 -1493.610727
49262    gdb_49263             C1C=C(NC(=O)O1)C=O       2.93798    1.365300    0.945620   5.0014   68.25 -0.2496 -0.0816  0.1679  1142.6397  0.101590 -473.885835 -473.878201 -473.877257 -473.918560  27.611 -1489.086387 -1496.738859 -1504.442787 -1392.973971
49263    gdb_49264               C1C(=O)CNC=C1C=O       2.90028    1.231210    0.880680   6.0219   76.77 -0.2210 -0.0354  0.1857  1240.2394  0.124496 -437.932406 -437.924058 -437.923114 -437.966396  30.064 -1654.643342 -1663.625505 -1672.515425 -1546.209786
49264    gdb_49265             C1C(=O)NC(=CN1)C=O       2.82629    1.352200    0.919990   6.2404   76.41 -0.2043 -0.0417  0.1626  1180.6855  0.114124 -454.007647 -453.999508 -453.998563 -454.041718  29.248 -1553.253575 -1561.477708 -1569.774004 -1451.248222
49265    gdb_49266               C1CN=C(NC1=O)C=O       2.79141    1.376030    0.945030   2.4706   70.15 -0.2694 -0.0862  0.1832  1163.6172  0.113911 -454.010607 -454.002929 -454.001985 -454.043193  28.226 -1555.111002 -1563.624416 -1571.921340 -1452.173798
49266    gdb_49267               C1CN=C(OC1=O)C=O       2.85791    1.390020    0.965860   4.3380   65.74 -0.2755 -0.0869  0.1885  1136.9657  0.100682 -473.873977 -473.866306 -473.865361 -473.906793  27.472 -1481.645385 -1489.274640 -1496.977940 -1385.590073
49267    gdb_49268            C1CC2(CC2)C(=C1)C=O       2.39036    1.677240    1.088260   3.2491   84.68 -0.2373 -0.0538  0.1835  1128.2262  0.159716 -385.909215 -385.901013 -385.900069 -385.942175  31.404 -1925.028185 -1936.768878 -1947.437786 -1796.455983
49268    gdb_49269                O=CC1=CCCC11CN1       2.45685    1.693240    1.100150   3.5808   81.28 -0.2308 -0.0636  0.1672  1099.7385  0.148716 -401.953218 -401.945200 -401.944256 -401.986035  30.388 -1804.036292 -1815.003267 -1825.079179 -1681.751730
49269    gdb_49270                O=CC1=CCCC11CO1       2.44947    1.694130    1.097340   4.0906   77.16 -0.2542 -0.0613  0.1929  1090.1194  0.135604 -421.832754 -421.824769 -421.823825 -421.865620  29.807 -1740.714986 -1750.814116 -1760.297032 -1625.198737
49270    gdb_49271              C1CC12C(=CCO2)C=O       2.47469    1.725800    1.114490   2.9342   78.36 -0.2231 -0.0657  0.1574  1073.9213  0.135000 -421.826506 -421.818435 -421.817491 -421.859552  30.148 -1736.794310 -1746.839474 -1756.322390 -1621.391012
49271    gdb_49272                C1CC12CNC=C2C=O       2.41330    1.706430    1.097180   5.2618   83.44 -0.1982 -0.0286  0.1696  1097.9965  0.148728 -401.961152 -401.953049 -401.952105 -401.993865  31.002 -1809.014948 -1819.928585 -1830.004497 -1686.665126
49272    gdb_49273                O=CC1=CNCC11CN1       2.48769    1.725560    1.109450   5.2311   79.98 -0.2042 -0.0361  0.1681  1068.4024  0.137693 -418.006714 -417.998744 -417.997800 -418.039368  30.068 -1689.001342 -1699.109257 -1708.592173 -1572.991871
49273    gdb_49274                O=CC1=CNCC11CO1       2.46472    1.728630    1.102180   6.0428   75.97 -0.2142 -0.0332  0.1809  1061.2873  0.124305 -437.885329 -437.877280 -437.876335 -437.918130  29.718 -1625.102100 -1634.271889 -1643.161182 -1515.922437
49274    gdb_49275                 O=CC1=CCCC1C#C       2.01613    1.648050    1.056390   3.6472   82.31 -0.2495 -0.0585  0.1910  1156.7541  0.135079 -384.683131 -384.674582 -384.673638 -384.716675  31.572 -1783.501060 -1793.246902 -1802.729818 -1668.666285
49275    gdb_49276                 O=CC1=CCCC1C#N       2.04384    1.660060    1.062320   5.9568   77.08 -0.2655 -0.0734  0.1921  1129.9342  0.124863 -400.791084 -400.782898 -400.781954 -400.824487  29.457 -1702.638367 -1711.722815 -1720.612735 -1594.092488
49276    gdb_49277                 O=CC1=CCNC1C#N       2.12079    1.698250    1.033070   6.7660   73.87 -0.2525 -0.0767  0.1758  1114.5055  0.112857 -416.824122 -416.815808 -416.814864 -416.858174  29.249 -1574.765838 -1582.880785 -1591.177709 -1473.004586
49277    gdb_49278                 O=CC1=CCOC1C#C       2.07853    1.708710    1.057920   3.3442   75.41 -0.2590 -0.0695  0.1895  1110.6108  0.110658 -420.596500 -420.588118 -420.587174 -420.630079  30.062 -1592.806095 -1600.878998 -1609.175922 -1491.108221
49278    gdb_49279                 O=CC1=CCOC1C#N       2.11038    1.720990    1.068940   5.9917   70.19 -0.2771 -0.0856  0.1914  1081.8929  0.100342 -436.701917 -436.693888 -436.692944 -436.735283  28.051 -1510.352040 -1517.757273 -1525.461201 -1414.897881
49279    gdb_49280                 O=CC1=CNCC1C#C       2.07180    1.697840    0.992730   5.5295   81.43 -0.2164 -0.0328  0.1836  1152.7479  0.124075 -400.733965 -400.725466 -400.724522 -400.767508  31.162 -1666.795681 -1675.683718 -1684.573638 -1558.337653
49280    gdb_49281                 O=CC1=CNCC1C#N       2.10462    1.708720    1.008740   7.7820   76.23 -0.2319 -0.0473  0.1846  1120.1768  0.113803 -416.841620 -416.833452 -416.832507 -416.875098  29.105 -1585.745991 -1593.952554 -1602.248850 -1483.624549
49281    gdb_49282                O=CC1=CCCC2CC12       2.88095    1.389170    1.005560   3.5390   83.89 -0.2429 -0.0487  0.1942  1184.4043  0.160874 -385.911012 -385.903114 -385.902170 -385.943638  30.534 -1926.155818 -1938.087274 -1948.756182 -1797.374029
49282    gdb_49283                O=CC1=CCCC2NC12       2.96230    1.387260    1.008380   3.6659   80.41 -0.2405 -0.0517  0.1888  1165.6179  0.149517 -401.951823 -401.944037 -401.943093 -401.984442  29.703 -1803.160917 -1814.273474 -1824.349386 -1680.752109
49283    gdb_49284                O=CC1=CCCC2OC12       3.03986    1.376120    1.010210   4.6329   76.48 -0.2513 -0.0596  0.1917  1150.8306  0.136589 -421.834072 -421.826282 -421.825338 -421.867050  29.019 -1741.542043 -1751.763537 -1761.246453 -1626.096075
49284    gdb_49285                O=CC1=CCCN2CC12       2.95405    1.421920    1.026850   3.4360   80.54 -0.2273 -0.0570  0.1704  1147.2423  0.148909 -401.943519 -401.935762 -401.934818 -401.975983  29.663 -1797.950082 -1809.080837 -1819.156749 -1675.444010
49285    gdb_49286                O=CC1=CCOC2CC12       3.06899    1.391880    1.021800   2.5519   77.12 -0.2495 -0.0582  0.1912  1132.2828  0.136311 -421.825126 -421.817440 -421.816496 -421.857550  29.176 -1735.928347 -1746.215102 -1755.698018 -1620.134739
49286    gdb_49287                O=CC1=CNCC2CC12       3.08367    1.351380    1.033250   5.6772   83.40 -0.2026 -0.0210  0.1816  1152.8960  0.150131 -401.969593 -401.961823 -401.960879 -402.001925  30.058 -1814.311752 -1825.434349 -1835.510261 -1691.722848
49287    gdb_49288                O=CC1=CNCC2NC12       3.16325    1.358600    1.028930   5.7271   80.26 -0.2050 -0.0197  0.1853  1136.0068  0.138703 -418.011219 -418.003515 -418.002571 -418.043565  29.326 -1691.828270 -1702.103102 -1711.586018 -1575.625526
49288    gdb_49289                O=CC1=CNCC2OC12       3.23424    1.360680    1.034300   6.5131   76.23 -0.2153 -0.0284  0.1869  1116.6892  0.125864 -437.894719 -437.887109 -437.886165 -437.927000  28.600 -1630.994410 -1640.439675 -1649.329595 -1521.488442
49289    gdb_49290                O=CC1=NCCC2CN12       3.16220    1.417120    1.082940   4.2521   75.39 -0.2435 -0.0643  0.1793  1104.0857  0.137172 -417.995636 -417.987947 -417.987003 -418.028139  28.899 -1682.049797 -1692.334042 -1701.816958 -1565.945572
49290    gdb_49291               C1CC=C(CC=C1)C=O       3.17141    1.187370    0.910880   3.5010   85.26 -0.2431 -0.0477  0.1954  1275.0340  0.160284 -385.918629 -385.910378 -385.909434 -385.951774  31.369 -1930.935554 -1942.645500 -1953.314408 -1802.479442
49291    gdb_49292               C1C=C(CN=CO1)C=O       3.41228    1.192780    0.905460   3.6718   75.03 -0.2461 -0.0631  0.1829  1216.8649  0.124394 -437.894199 -437.886019 -437.885075 -437.927991  29.108 -1630.668105 -1639.755691 -1648.645611 -1522.110303
49292    gdb_49293                 C1C=CCNC=C1C=O       3.25818    1.214780    0.928080   5.7698   84.12 -0.2068 -0.0180  0.1888  1235.7113  0.149249 -401.971821 -401.963424 -401.962480 -402.005240  31.295 -1815.709842 -1826.438991 -1836.514903 -1693.803041
49293    gdb_49294               C1CN=C(NC=C1)C=O       3.33398    1.259870    0.949000   2.2305   79.76 -0.2147 -0.0646  0.1501  1201.9702  0.138091 -418.037047 -418.029135 -418.028191 -418.069740  29.749 -1708.035572 -1718.179883 -1727.662799 -1592.050574
49294    gdb_49295               C1CN=C(NC=N1)C=O       3.42580    1.276180    0.964980   0.3042   74.91 -0.2464 -0.0765  0.1699  1165.2501  0.126537 -434.093541 -434.085831 -434.084886 -434.126054  28.568 -1594.881894 -1604.263782 -1613.153074 -1485.161318
49295    gdb_49296                 N=C1OCCC=C1C=O       2.63007    1.475070    0.972960   4.4122   75.44 -0.2501 -0.0719  0.1782  1156.0676  0.125228 -437.919631 -437.911740 -437.910796 -437.952406  29.120 -1646.626914 -1655.895850 -1664.785770 -1537.430935
49296    gdb_49297             C1CC=C(C(=O)C1)C=O       2.54072    1.427750    0.943210   4.4513   77.09 -0.2387 -0.0788  0.1599  1203.1443  0.136377 -421.881484 -421.873386 -421.872442 -421.914481  30.005 -1771.293500 -1781.321721 -1790.804637 -1655.859454
49297    gdb_49298             C1CNC(=O)C(=C1)C=O       2.59555    1.463890    0.962330   5.3378   73.57 -0.2425 -0.0739  0.1686  1165.3940  0.125725 -437.946484 -437.938526 -437.937582 -437.979240  29.344 -1663.477413 -1672.704306 -1681.594226 -1554.269512
49298    gdb_49299             C1COC(=O)C(=C1)C=O       2.64786    1.477160    0.979310   4.7569   69.62 -0.2575 -0.0856  0.1719  1135.8951  0.112925 -457.818807 -457.811038 -457.810094 -457.851479  28.236 -1595.629885 -1604.086824 -1612.383748 -1493.106837
49299    gdb_49300             C1C=C(C(=O)CN1)C=O       2.61263    1.437070    0.950720   4.7296   74.13 -0.2351 -0.0807  0.1544  1174.2799  0.124766 -437.914762 -437.906744 -437.905800 -437.947681  29.405 -1643.571573 -1652.760815 -1661.650735 -1534.465955
49300    gdb_49301             C1C=C(C(=O)CO1)C=O       2.65680    1.432280    0.953160   3.2392   70.25 -0.2430 -0.0893  0.1537  1153.9912  0.111986 -457.791325 -457.783403 -457.782458 -457.824260  28.557 -1578.384683 -1586.745613 -1595.041909 -1476.026670
49301    gdb_49302               C1CNC=C(C1=O)C=O       2.94212    1.390750    0.969220   8.4897   77.15 -0.2186 -0.0457  0.1729  1157.7708  0.125503 -437.935919 -437.927919 -437.926975 -437.968758  29.550 -1656.847781 -1666.048318 -1674.938238 -1547.691963
49302    gdb_49303               C1CC=CC(=CC1)C=O       3.14070    1.170980    0.883460   3.9370   88.08 -0.2296 -0.0564  0.1732  1305.8333  0.160772 -385.926174 -385.917971 -385.917027 -385.959492  31.132 -1935.670110 -1947.410176 -1958.079084 -1807.322556
49303    gdb_49304               C1C=CC(=CCO1)C=O       3.37522    1.181100    0.900560   3.1741   81.07 -0.2380 -0.0648  0.1732  1246.2188  0.136345 -421.839287 -421.831270 -421.830326 -421.872891  29.643 -1744.814502 -1754.893552 -1764.376468 -1629.761355
49304    gdb_49305               C1CNC=C(C=C1)C=O       3.25116    1.198160    0.901500   6.2310   87.17 -0.1988 -0.0268  0.1719  1263.2455  0.150114 -401.985574 -401.977467 -401.976522 -402.018397  30.826 -1824.339973 -1835.251099 -1845.326384 -1702.059177
49305    gdb_49306                C1CCC=C(CC1)C=O       2.94979    1.145870    0.882900   3.5097   87.57 -0.2465 -0.0495  0.1970  1342.4645  0.184418 -387.129950 -387.121441 -387.120497 -387.163227  32.733 -2063.198764 -2076.523917 -2088.378817 -1921.454521
49306    gdb_49307                C1CC=C(COC1)C=O       3.07798    1.178710    0.895350   4.2028   80.94 -0.2442 -0.0554  0.1887  1289.2553  0.160123 -423.044420 -423.036062 -423.035118 -423.078000  31.243 -1873.194686 -1884.836861 -1895.505769 -1744.755517
49307    gdb_49308                C1COCCC(=C1)C=O       3.14028    1.154160    0.890470   3.0075   80.90 -0.2491 -0.0547  0.1944  1288.6253  0.160266 -423.047903 -423.039634 -423.038690 -423.081058  31.202 -1875.380300 -1887.078323 -1897.747231 -1746.674439
49308    gdb_49309                C1CC(=CCOC1)C=O       3.16785    1.141190    0.879260   2.5454   80.76 -0.2500 -0.0558  0.1942  1299.3160  0.160120 -423.044521 -423.036187 -423.035243 -423.078010  31.217 -1873.258065 -1884.915299 -1895.584207 -1744.761792
49309    gdb_49310                C1C=C(COCO1)C=O       3.30153    1.183550    0.902270   3.3065   73.74 -0.2539 -0.0621  0.1917  1236.2723  0.136239 -458.966233 -458.958158 -458.957214 -458.999519  29.542 -1687.798407 -1697.840434 -1707.323350 -1572.289688
49310    gdb_49311                C1CCNC=C(C1)C=O       3.04955    1.156700    0.873030   5.7335   87.70 -0.2096 -0.0173  0.1923  1324.2490  0.173827 -403.184957 -403.176571 -403.175626 -403.218109  32.147 -1949.111980 -1961.625137 -1972.886413 -1813.666672
49311    gdb_49312                C1COCC(=CN1)C=O       3.18422    1.201140    0.903030   6.1441   80.77 -0.2162 -0.0229  0.1933  1254.9229  0.149657 -439.101015 -439.092842 -439.091898 -439.134052  30.668 -1760.104387 -1770.973470 -1781.049382 -1637.701854
49312    gdb_49313                C1CCN=C(NC1)C=O       3.19233    1.165730    0.894050   4.8704   80.60 -0.2310 -0.0560  0.1750  1293.4496  0.160708 -419.221012 -419.212434 -419.211489 -419.254783  31.754 -1823.132646 -1834.636141 -1845.304421 -1694.453140
49313    gdb_49314                C1CCOC(=NC1)C=O       3.25534    1.214760    0.928190   4.0458   76.28 -0.2508 -0.0615  0.1893  1243.4999  0.148306 -439.102189 -439.093826 -439.092882 -439.135903  30.566 -1760.841082 -1771.590939 -1781.666851 -1638.863373
49314    gdb_49315                C1COCOC(=N1)C=O       3.46115    1.231330    0.944880   3.4656   69.12 -0.2576 -0.0674  0.1902  1185.4635  0.124728 -475.026654 -475.018689 -475.017745 -475.059834  28.717 -1577.108957 -1586.330829 -1595.220749 -1467.911096
49315    gdb_49316              N=C1C=CC(=N)N1C=O       2.42640    1.879730    1.059180   6.1163   75.96 -0.2511 -0.0872  0.1639  1041.8634  0.102477 -432.913303 -432.905818 -432.904873 -432.945567  27.633 -1482.123547 -1489.869518 -1497.572819 -1385.617683
49316    gdb_49317              N=C1C=CC(=O)N1C=O       2.44763    1.878390    1.062780   5.9888   69.63 -0.2611 -0.1002  0.1609  1023.2807  0.090015 -452.811857 -452.804441 -452.803496 -452.844107  26.854 -1430.736208 -1437.636924 -1444.747229 -1340.959123
49317    gdb_49318              N=CN1C(=N)C=CC1=N       2.40159    1.887060    1.056730   4.3423   81.12 -0.2424 -0.0783  0.1641  1063.0065  0.114982 -413.014992 -413.007354 -413.006410 -413.047408  28.534 -1533.663371 -1542.201886 -1550.498810 -1430.515325
49318    gdb_49319              N=CN1C(=N)C=CC1=O       2.42861    1.884300    1.061060   4.5446   74.68 -0.2539 -0.0905  0.1634  1043.5590  0.102566 -432.914818 -432.907248 -432.906304 -432.947256  27.732 -1483.074223 -1490.766856 -1498.470784 -1386.677546
49319    gdb_49320              N=CN1C(=O)C=CC1=O       2.42638    1.887820    1.061740   2.6054   68.54 -0.2661 -0.1042  0.1618  1025.9918  0.090121 -452.811836 -452.804383 -452.803438 -452.844180  26.906 -1430.723030 -1437.600529 -1444.710833 -1341.004931
49320    gdb_49321              O=CC1C(=O)C=CC1=O       2.08782    1.824920    1.027030   4.2760   67.41 -0.2678 -0.1126  0.1552  1065.9932  0.087729 -456.612545 -456.604678 -456.603734 -456.646395  27.373 -1466.541244 -1473.159581 -1480.270513 -1378.128363
49321    gdb_49322            C1=CC(=O)N(C1=O)C=O       2.44316    1.880380    1.062570   4.3354   63.60 -0.2736 -0.1145  0.1590  1006.4690  0.077560 -472.707893 -472.700573 -472.699629 -472.740118  26.043 -1377.768801 -1383.841205 -1390.359141 -1294.713592
49322    gdb_49323              N=C1CC2(CC2)N1C=O       2.58659    1.490400    1.030520   4.7944   76.80 -0.2474 -0.0269  0.2205  1146.5172  0.135672 -418.010681 -418.002431 -418.001486 -418.043764  30.767 -1691.490670 -1701.422883 -1710.905171 -1575.750400
49323    gdb_49324              N=C1OC2(CC2)C1C=O       2.07970    1.789720    1.084310   1.9501   71.45 -0.2574 -0.0386  0.2188  1097.3520  0.122558 -437.870892 -437.862667 -437.861723 -437.904272  30.233 -1616.042753 -1625.102100 -1633.992020 -1507.226417
49324    gdb_49325              N=CN1C(=O)CC11CC1       2.44891    1.534590    1.028100   5.3237   77.96 -0.2411 -0.0217  0.2194  1152.0022  0.135579 -418.009221 -418.000887 -417.999943 -418.042447  30.961 -1690.574507 -1700.454009 -1709.936925 -1574.923971
49325    gdb_49326              O=CC1C(=O)CC11CC1       2.10555    1.669820    1.068260   2.5350   74.57 -0.2495 -0.0439  0.2056  1126.4230  0.133414 -421.824599 -421.816046 -421.815102 -421.859111  31.254 -1735.597650 -1745.340355 -1754.823271 -1621.114281
49326    gdb_49327              O=CC1C(=O)CC11CN1       2.10323    1.695780    1.060040   1.4273   70.93 -0.2527 -0.0476  0.2052  1106.8005  0.122158 -437.865481 -437.857109 -437.856165 -437.899487  30.381 -1612.647302 -1621.614405 -1630.504325 -1504.223787
49327    gdb_49328              O=CC1C(=O)NC11CC1       2.12817    1.714170    1.084030   3.3149   71.31 -0.2516 -0.0336  0.2180  1098.2137  0.122603 -437.892950 -437.884473 -437.883529 -437.926763  30.814 -1629.884346 -1638.785562 -1647.675482 -1521.339722
49328    gdb_49329              O=CC1C(=O)OC11CC1       2.07970    1.794220    1.090520   2.9673   66.64 -0.2717 -0.0475  0.2242  1076.1862  0.110649 -457.774338 -457.766302 -457.765358 -457.807587  29.134 -1567.725187 -1576.014581 -1584.311505 -1465.564212
49329    gdb_49330              C1CC12CC(=O)N2C=O       2.46641    1.526480    1.027420   5.8739   72.51 -0.2583 -0.0389  0.2194  1132.8207  0.123143 -437.907549 -437.899384 -437.898440 -437.940623  30.014 -1639.045350 -1648.142348 -1657.032268 -1530.036997
49330    gdb_49331               N=C1CCC(=N)N1C=O       2.36369    1.757450    1.029040   2.1552   72.97 -0.2651 -0.0485  0.2166  1099.2782  0.125945 -434.120920 -434.112998 -434.112054 -434.153845  29.259 -1612.062463 -1621.311319 -1630.201239 -1502.600421
49331    gdb_49332               N=C1CCC(=O)N1C=O       2.34586    1.765370    1.026350   3.3636   68.90 -0.2657 -0.0510  0.2147  1087.1827  0.112898 -454.014479 -454.006429 -454.005485 -454.047911  28.760 -1557.540716 -1565.820698 -1574.117622 -1455.134385
49332    gdb_49333               N=C1CNC(=N)N1C=O       2.37323    1.797980    1.031980   4.1610   70.77 -0.2499 -0.0348  0.2151  1077.7911  0.113954 -450.165502 -450.157397 -450.156453 -450.198937  29.290 -1491.433898 -1499.678739 -1507.975663 -1388.669259
49333    gdb_49334               N=C1COC(=N)N1C=O       2.37804    1.821800    1.038320   3.0960   66.94 -0.2731 -0.0451  0.2280  1057.4125  0.101451 -470.044133 -470.036267 -470.035323 -470.077409  27.923 -1427.544697 -1435.050960 -1442.754888 -1331.417848
49334    gdb_49335               N=C1COC(=O)N1C=O       2.41090    1.823690    1.045160   3.8825   61.69 -0.2870 -0.0546  0.2324  1036.5802  0.089472 -489.949514 -489.941830 -489.940885 -489.982538  26.864 -1380.441361 -1387.173278 -1394.283582 -1290.893945
49335    gdb_49336               N=C1NCC(=O)N1C=O       2.34686    1.835060    1.038860   5.4130   66.11 -0.2561 -0.0430  0.2131  1055.8957  0.101839 -470.070071 -470.062220 -470.061275 -470.102825  28.356 -1443.821025 -1451.336701 -1459.040001 -1347.366617
49336    gdb_49337               N=C1OCC(=O)C1C=O       2.17191    1.730310    1.004200   3.7315   65.00 -0.2701 -0.0645  0.2056  1094.7240  0.099171 -473.855390 -473.847136 -473.846191 -473.890230  28.481 -1469.981876 -1477.245292 -1484.948593 -1375.196641
49337    gdb_49338               N=C1OCC(=O)N1C=O       2.35113    1.858460    1.044850   3.8697   62.29 -0.2762 -0.0539  0.2224  1035.7855  0.089401 -489.947531 -489.939937 -489.938992 -489.980209  26.920 -1379.197011 -1385.985403 -1393.095708 -1289.432476
49338    gdb_49339               N=CN1C(=N)CCC1=N       2.34888    1.761170    1.026150   1.9968   78.38 -0.2514 -0.0310  0.2204  1120.4173  0.138513 -414.224739 -414.216667 -414.215723 -414.257792  30.129 -1664.938882 -1674.982163 -1684.465079 -1548.819596
49339    gdb_49340               N=CN1C(=N)CCC1=O       2.30949    1.785900    1.029190   2.0867   74.26 -0.2574 -0.0337  0.2237  1104.9574  0.125593 -434.118080 -434.109958 -434.109014 -434.151463  29.522 -1610.280338 -1619.403691 -1628.293611 -1501.105694
49340    gdb_49341               N=CN1C(=N)CNC1=O       2.36148    1.817880    1.038100   2.7397   70.94 -0.2555 -0.0248  0.2307  1076.4857  0.114381 -450.178054 -450.169919 -450.168975 -450.211399  29.200 -1499.310391 -1507.536407 -1515.833331 -1396.489277
49341    gdb_49342               N=CN1C(=N)COC1=N       2.33015    1.862420    1.041930   4.0669   72.53 -0.2502 -0.0228  0.2274  1074.8177  0.114275 -450.149829 -450.141923 -450.140979 -450.182852  28.681 -1481.598950 -1489.968665 -1498.265589 -1378.575777
49342    gdb_49343               N=CN1C(=N)COC1=O       2.36336    1.865390    1.049460   4.7783   67.06 -0.2690 -0.0308  0.2382  1053.0446  0.102312 -470.056782 -470.049042 -470.048098 -470.089697  27.609 -1435.482058 -1443.067387 -1450.771315 -1339.128679
49343    gdb_49344               N=CN1C(=N)NCC1=O       2.32553    1.843930    1.038030   3.4571   71.37 -0.2467 -0.0264  0.2203  1076.1326  0.114489 -450.173005 -450.165054 -450.164110 -450.205854  29.113 -1496.142098 -1504.483575 -1512.780499 -1393.009739
49344    gdb_49345               N=CN1C(=N)OCC1=O       2.33255    1.868160    1.044200   2.2016   67.47 -0.2677 -0.0363  0.2314  1055.5497  0.102019 -470.051413 -470.043704 -470.042760 -470.084182  27.725 -1432.112962 -1439.717744 -1447.421672 -1335.667967
49345    gdb_49346               N=CN1C(=O)CCC1=O       2.30854    1.805950    1.026050   2.6805   69.42 -0.2583 -0.0338  0.2245  1088.5234  0.113345 -454.024106 -454.016023 -454.015079 -454.057873  28.641 -1563.581746 -1571.841019 -1580.137943 -1461.385630
49346    gdb_49347               N=CN1C(=O)COC1=O       2.36412    1.870360    1.051180   2.9772   62.11 -0.2811 -0.0448  0.2363  1034.2860  0.090002 -489.957256 -489.949701 -489.948756 -489.989935  26.686 -1385.299536 -1392.112401 -1399.222706 -1295.535629
49347    gdb_49348             C1CC(=O)N(C1=O)C=O       2.32203    1.798510    1.026290   4.3962   64.05 -0.2681 -0.0533  0.2147  1069.2001  0.100623 -473.919403 -473.911413 -473.910469 -473.953147  27.893 -1510.150609 -1517.579688 -1525.283616 -1414.677625
49348    gdb_49349           C1C(=O)N(C(=O)O1)C=O       2.37943    1.860620    1.051100   3.9131   57.04 -0.2893 -0.0632  0.2261  1015.4423  0.077364 -509.852071 -509.844630 -509.843686 -509.884631  25.893 -1331.565940 -1337.561789 -1344.079725 -1248.464924
49349    gdb_49350               N=CN1C(C#C)C1C#C       1.94208    1.603700    1.239260   2.1518   79.87 -0.2371  0.0045  0.2417  1081.6632  0.109658 -379.562041 -379.553020 -379.552076 -379.595854  32.881 -1546.983505 -1554.655430 -1562.952354 -1445.328302
49350    gdb_49351               N=CN1C(C#C)C1C#N       1.98511    1.626020    1.271490   4.3405   74.52 -0.2595 -0.0131  0.2464  1044.9340  0.099361 -395.666379 -395.657729 -395.656785 -395.700015  30.762 -1463.852368 -1470.867918 -1478.571846 -1368.463470
49351    gdb_49352               N=CN1C(C#N)C1C#N       2.00187    1.638500    1.273990   4.8712   69.48 -0.2838 -0.0346  0.2492  1021.5824  0.088838 -411.766800 -411.758474 -411.757530 -411.800285  28.837 -1378.263278 -1384.592961 -1391.703893 -1289.157000
49352    gdb_49353               O=CC1C(C#C)C1C#C       1.81530    1.481350    1.103700   2.7212   78.70 -0.2483 -0.0315  0.2168  1159.6340  0.108836 -383.413859 -383.404780 -383.403835 -383.447977  33.055 -1614.873076 -1622.509233 -1630.805530 -1513.769454
49353    gdb_49354               O=CC1C(C#C)C1C#N       1.85070    1.485410    1.114960   3.9972   73.44 -0.2661 -0.0476  0.2185  1130.5040  0.098534 -399.518327 -399.509611 -399.508667 -399.552283  30.930 -1531.823515 -1538.798278 -1546.502206 -1436.995610
49354    gdb_49355               O=CC1C(C#N)C1C#N       1.85343    1.502590    1.118240   5.5670   68.34 -0.2850 -0.0647  0.2203  1106.8643  0.088032 -415.619665 -415.611265 -415.610321 -415.653504  28.974 -1446.809851 -1453.093726 -1460.204658 -1358.285901
49355    gdb_49356               O=CN1C(C#C)C1C#C       1.95584    1.595130    1.226710   3.1083   75.34 -0.2544 -0.0077  0.2467  1068.3547  0.097286 -399.460694 -399.451792 -399.450847 -399.494540  31.900 -1495.658289 -1502.516335 -1510.219635 -1400.761358
49356    gdb_49357               O=CN1C(C#C)C1C#N       1.98951    1.615560    1.251570   5.0617   70.15 -0.2798 -0.0259  0.2539  1035.6550  0.086920 -415.563194 -415.554646 -415.553702 -415.596886  29.835 -1411.373790 -1417.564794 -1424.675726 -1322.757597
49357    gdb_49358               O=CN1C(C#N)C1C#N       2.00967    1.618830    1.244810   5.6839   65.27 -0.2982 -0.0452  0.2529  1016.3781  0.076348 -431.662006 -431.653771 -431.652827 -431.695550  27.956 -1324.775038 -1330.273272 -1336.791208 -1242.443347
49358    gdb_49359               N=CN1C(C=O)C1C#C       1.86812    1.773280    1.362010   2.5839   75.35 -0.2430 -0.0505  0.1924  1023.9440  0.109809 -416.740040 -416.731136 -416.730192 -416.773911  31.609 -1522.003627 -1529.748343 -1538.045267 -1420.128796
49359    gdb_49360               N=CN1C(C=O)C1C#N       1.90715    1.794130    1.389580   5.2444   69.85 -0.2622 -0.0675  0.1947   991.4198  0.099420 -432.843138 -432.834582 -432.833638 -432.876874  29.590 -1438.094378 -1445.168287 -1452.872215 -1342.512207
49360    gdb_49361               O=CC1C(C#C)N1C=O       1.87032    1.792680    1.368260   4.3183   70.65 -0.2580 -0.0586  0.1993  1002.6865  0.097477 -436.639145 -436.630393 -436.629448 -436.672974  30.599 -1470.962045 -1477.913589 -1485.616890 -1375.798422
49361    gdb_49362               O=CC1C(C#N)N1C=O       1.89752    1.819440    1.391730   6.4645   65.31 -0.2767 -0.0766  0.2001   972.5664  0.087039 -452.740512 -452.732095 -452.731150 -452.774208  28.626 -1385.966578 -1392.239158 -1399.349463 -1297.096871
49362    gdb_49363               O=CC1C(C=O)C1C#C       1.69313    1.453650    0.969260   3.0374   74.51 -0.2555 -0.0483  0.2071  1229.8835  0.108984 -420.591334 -420.582302 -420.581358 -420.625805  31.938 -1589.564383 -1597.229406 -1605.526330 -1488.426248
49363    gdb_49364               O=CC1C(C=O)C1C#N       1.71340    1.463800    0.979030   3.3624   69.16 -0.2743 -0.0643  0.2100  1200.0614  0.098547 -436.694632 -436.685934 -436.684990 -436.728968  29.923 -1505.780637 -1512.766067 -1520.469995 -1410.935161
49364    gdb_49365               N=CN1C(C=O)C1C=O       2.02055    1.799490    1.466610   3.0313   69.29 -0.2485 -0.0454  0.2031   967.9826  0.110202 -453.918552 -453.909939 -453.908995 -453.952155  30.155 -1497.345661 -1505.272354 -1513.569278 -1395.046633
49365    gdb_49366               O=CC1C(C=O)C1C=O       1.87812    1.875080    1.517470   5.5060   67.96 -0.2580 -0.0420  0.2160   962.1851  0.109098 -457.765710 -457.756994 -457.756050 -457.799461  30.245 -1562.311040 -1570.173728 -1578.470652 -1460.465074
49366    gdb_49367               O=CC1C(C=O)N1C=O       2.02269    1.806790    1.465950   4.7508   64.80 -0.2612 -0.0581  0.2030   951.7494  0.097654 -473.815583 -473.806998 -473.806054 -473.849457  29.277 -1445.002625 -1452.058336 -1459.762264 -1349.611217
49367    gdb_49368               N=C1CC(C#C)N1C=O       2.51363    1.371160    0.967810   4.3631   75.36 -0.2609 -0.0304  0.2305  1177.4622  0.111397 -416.789217 -416.780672 -416.779728 -416.822991  30.684 -1552.862637 -1560.832629 -1569.129553 -1450.926937
49368    gdb_49369               N=C1CC(C#N)N1C=O       2.53456    1.369360    0.967940   3.2969   70.25 -0.2767 -0.0463  0.2304  1153.6042  0.100925 -432.891836 -432.883633 -432.882688 -432.925425  28.730 -1468.652812 -1475.948231 -1483.651532 -1372.978397
49369    gdb_49370               N=C1NC(C#N)C1C=O       2.61620    1.454110    1.028480   5.0316   69.62 -0.2694 -0.0436  0.2257  1101.1268  0.099994 -432.866083 -432.857600 -432.856655 -432.900501  29.571 -1452.492572 -1459.612289 -1467.315590 -1357.338363
49370    gdb_49371               N=C1OC(C#C)C1C=O       2.32424    1.555470    1.044220   1.4914   69.99 -0.2636 -0.0423  0.2213  1101.1884  0.098133 -436.644089 -436.635556 -436.634612 -436.678095  30.147 -1474.064449 -1481.153418 -1488.857346 -1379.011896
49371    gdb_49372               N=C1OC(C#N)C1C=O       2.39285    1.561730    1.057040   4.2491   65.04 -0.2817 -0.0562  0.2255  1070.3306  0.087734 -452.745645 -452.737482 -452.736538 -452.779439  28.155 -1389.187582 -1395.619549 -1402.730481 -1300.379371
49372    gdb_49373               N=CN1C(CC1=N)C#C       2.50543    1.374730    0.967450   4.2136   80.44 -0.2382 -0.0136  0.2246  1197.0124  0.123853 -396.891118 -396.882416 -396.881472 -396.924990  31.652 -1604.535493 -1613.295519 -1622.185439 -1495.923725
49373    gdb_49374               N=CN1C(CC1=N)C#N       2.52448    1.375240    0.968590   3.0923   75.18 -0.2558 -0.0287  0.2271  1172.0705  0.113422 -412.994901 -412.986545 -412.985601 -413.028589  29.668 -1521.056088 -1529.144052 -1537.440976 -1418.706233
49374    gdb_49375               N=CN1C(CC1=O)C#C       2.38691    1.409070    0.965990   4.9818   76.29 -0.2548 -0.0246  0.2302  1182.8383  0.111296 -416.788610 -416.779972 -416.779028 -416.822522  30.865 -1552.481739 -1560.393372 -1568.690296 -1450.632636
49375    gdb_49376               N=CN1C(CC1=O)C#N       2.40610    1.409740    0.967600   3.5150   71.13 -0.2711 -0.0401  0.2310  1157.8458  0.100860 -432.891851 -432.883554 -432.882610 -432.925593  28.891 -1468.662224 -1475.898658 -1483.602586 -1373.083818
49376    gdb_49377               O=CC1C(NC1=O)C#C       2.18561    1.409000    0.976840   2.9379   70.49 -0.2626 -0.0425  0.2201  1170.3433  0.098524 -436.673861 -436.665206 -436.664262 -436.707994  30.581 -1492.746647 -1499.759060 -1507.462988 -1397.773787
49377    gdb_49378               O=CC1C(OC1=O)C#C       2.20101    1.441240    0.985630   3.3652   66.25 -0.2796 -0.0564  0.2232  1146.0332  0.086510 -456.552206 -456.543953 -456.543009 -456.585889  28.942 -1428.677978 -1435.054097 -1442.165029 -1340.160304
49378    gdb_49379               O=CN1C(CC1=O)C#C       2.39933    1.403750    0.966380   5.4995   71.04 -0.2625 -0.0424  0.2201  1163.2039  0.098842 -436.686502 -436.678032 -436.677088 -436.720273  29.933 -1500.678988 -1507.807491 -1515.511419 -1405.478970
49379    gdb_49380               O=CN1C(CC1=O)C#N       2.42230    1.400820    0.966440   4.3077   66.03 -0.2793 -0.0587  0.2206  1139.6726  0.088382 -452.788567 -452.780438 -452.779494 -452.822145  27.980 -1416.121523 -1422.574826 -1429.685758 -1327.177770
49380    gdb_49381               O=CC1C2C1C1CC2C1       4.79100    1.024980    1.018130   3.5653   81.02 -0.2445 -0.0182  0.2262  1221.7004  0.161466 -385.861257 -385.854189 -385.853245 -385.892856  28.732 -1894.934108 -1907.386397 -1918.055305 -1765.507867
49381    gdb_49382               O=CC1C2C1C1CC2O1       5.04839    1.044990    1.035880   4.2237   73.55 -0.2480 -0.0214  0.2266  1171.2315  0.136874 -421.784872 -421.777943 -421.776999 -421.816450  27.470 -1710.668600 -1721.430379 -1730.913295 -1594.344119
49382    gdb_49383             O=CC1C2C3CC(C3)N12       3.48759    1.498980    1.344100   2.6540   76.67 -0.2357 -0.0319  0.2038   991.5210  0.149229 -401.885250 -401.878199 -401.877255 -401.917081  27.960 -1761.385760 -1772.959536 -1783.035448 -1638.482475
49383    gdb_49384               O=CN1C2C1C1CC2C1       3.76606    1.383080    1.308480   4.0061   76.78 -0.2446  0.0160  0.2606  1016.3077  0.150081 -401.912402 -401.905552 -401.904608 -401.943752  27.620 -1778.423884 -1790.123790 -1800.199702 -1655.218767
49384    gdb_49385               O=CN1C2C1C1CC2O1       3.75838    1.558200    1.441580   4.8932   68.89 -0.2425  0.0207  0.2632   921.4785  0.125688 -437.835372 -437.828760 -437.827816 -437.866457  26.172 -1593.753633 -1603.825153 -1612.715073 -1483.497164
49385    gdb_49386               O=CC1C2C1C1CCC21       3.77431    1.086050    1.042150   3.4942   80.43 -0.2437 -0.0175  0.2262  1213.9109  0.160024 -385.845831 -385.838326 -385.837381 -385.877883  29.809 -1885.254154 -1897.432221 -1908.100502 -1756.112174
49386    gdb_49387               O=CC1C2C1C1OCC21       3.96602    1.106900    1.058730   3.9892   73.13 -0.2505 -0.0233  0.2272  1160.2324  0.136164 -421.767632 -421.760386 -421.759442 -421.799576  28.065 -1699.850345 -1710.413204 -1719.896120 -1583.755532
49387    gdb_49388               O=CC1C2C3CCC3N12       2.54469    1.835580    1.428910   2.6881   75.63 -0.2303 -0.0326  0.1978   961.9827  0.147791 -401.866922 -401.859450 -401.858506 -401.898894  29.184 -1749.884775 -1761.194370 -1771.270282 -1627.069969
49388    gdb_49389               O=CC1C2C3OCC3N12       2.69716    1.945200    1.534250   2.8027   67.92 -0.2408 -0.0237  0.2171   887.1341  0.124243 -437.791505 -437.784456 -437.783512 -437.822966  27.276 -1566.226696 -1576.023994 -1584.913914 -1456.206171
49389    gdb_49390               O=CN1C2C1C1CCC21       3.81501    1.192800    1.163760   3.5555   77.76 -0.2404  0.0031  0.2435  1119.0350  0.148294 -401.897378 -401.889941 -401.888997 -401.929490  28.954 -1768.996189 -1780.327747 -1790.403659 -1646.269234
49390    gdb_49391               O=CN1C2C1C1OCC21       4.02754    1.206670    1.172990   4.4748   70.52 -0.2459 -0.0015  0.2444  1073.8695  0.124470 -437.814722 -437.807608 -437.806664 -437.846589  27.162 -1580.795572 -1590.552082 -1599.442002 -1471.029816
49391    gdb_49392              O=CC1C2C3C1C2C3=O       6.74489    0.948120    0.919850   0.4739   70.97 -0.2553 -0.0447  0.2106  1212.3153  0.111985 -420.570990 -420.563843 -420.562899 -420.603121  26.816 -1576.798340 -1585.646217 -1593.943141 -1474.191833
49392    gdb_49393              O=CC1C2C3N1C2C3=O       5.07867    1.160740    1.072230   3.1384   67.05 -0.2620 -0.0590  0.2031  1069.4469  0.099681 -436.592752 -436.585627 -436.584683 -436.624937  26.228 -1441.850020 -1449.822521 -1457.526449 -1345.654772
49393    gdb_49394              O=CN1C2C3C1C2C3=O       6.12006    1.046720    1.013590   2.1616   67.86 -0.2424 -0.0185  0.2239  1121.2771  0.100378 -436.620236 -436.613319 -436.612375 -436.651988  26.020 -1459.096477 -1467.199501 -1474.903429 -1362.629518
49394    gdb_49395            O=CC1C2C3C(N13)C2=O       2.60723    1.872500    1.454650   4.1884   65.16 -0.2456 -0.0431  0.2026   896.6393  0.099940 -436.627501 -436.620430 -436.619485 -436.659540  26.272 -1463.655330 -1471.661717 -1479.365018 -1367.368466
49395    gdb_49396            O=CC1C2C3C1C(=O)N23       4.22638    1.193040    1.062370   2.9725   66.64 -0.2647 -0.0510  0.2137  1077.1524  0.100303 -436.640953 -436.633900 -436.632956 -436.673005  26.250 -1472.096581 -1480.114263 -1487.818191 -1375.817875
49396    gdb_49397            O=CC1C2C3C2C(=O)C13       2.94911    1.461690    1.169060   4.0321   69.12 -0.2479 -0.0395  0.2084  1030.2236  0.112008 -420.595699 -420.588480 -420.587536 -420.628008  27.224 -1592.303460 -1601.106156 -1609.403080 -1489.808650
49397    gdb_49398            O=CC1C2C3C2C(=O)N13       2.63197    2.059180    1.425950   6.0505   65.25 -0.2485 -0.0439  0.2046   882.4237  0.099916 -436.628443 -436.621388 -436.620444 -436.660431  26.325 -1464.246443 -1472.262871 -1479.966799 -1367.927577
49398    gdb_49399              O=CC1C2C3N2C1C3=O       2.67586    1.723910    1.370240   3.1392   65.26 -0.2558 -0.0440  0.2117   930.8842  0.100385 -436.639486 -436.632381 -436.631437 -436.671774  26.123 -1471.176025 -1479.161077 -1486.865005 -1375.045411
49399    gdb_49400            O=CN1C2C3C2C(=O)C13       3.45102    1.387400    1.134500   5.2319   68.28 -0.2371 -0.0162  0.2209  1030.4051  0.100462 -436.647047 -436.639986 -436.639041 -436.679560  26.331 -1475.920621 -1483.933283 -1491.636584 -1379.931197
49400    gdb_49401             O=CC1C2C3C2C2C3C12       4.08283    1.369770    1.257730   3.2012   74.89 -0.2360 -0.0159  0.2201  1006.9374  0.137170 -384.651428 -384.644760 -384.643815 -384.682837  26.888 -1763.607142 -1774.533329 -1784.015617 -1647.432636
49401    gdb_49402             O=CC1C2C3C2C2C3N12       4.12611    1.426820    1.304850   3.6450   70.83 -0.2412 -0.0235  0.2177   967.3147  0.125193 -400.690979 -400.684391 -400.683446 -400.722384  26.089 -1639.821579 -1649.908786 -1658.798079 -1530.021937
49402    gdb_49403             O=CC1C2C3C2N2C3C12       4.19802    1.381620    1.272660   2.4557   71.06 -0.2399 -0.0262  0.2137   981.7601  0.125516 -400.692542 -400.685987 -400.685043 -400.723931  25.924 -1640.802376 -1650.910291 -1659.800211 -1530.992693
49403    gdb_49404             O=CN1C2C3C2C2C3C12       4.21556    1.458750    1.284250   4.0805   73.52 -0.2276  0.0288  0.2564   970.4037  0.126207 -400.713126 -400.706693 -400.705749 -400.744657  25.824 -1653.719021 -1663.903492 -1672.793412 -1543.998445
49404    gdb_49405             O=CC1C2C3C4C1C2N34       4.55147    1.292170    1.268710   1.1232   70.75 -0.2329 -0.0322  0.2007   995.5161  0.125426 -400.663094 -400.656562 -400.655618 -400.694503  25.656 -1622.323491 -1632.445838 -1641.335758 -1512.526358
49405    gdb_49406             O=CC1C2C3C4C2C1N34       4.65453    1.417690    1.379050   0.8871   71.14 -0.2356 -0.0298  0.2058   937.7880  0.125168 -400.660200 -400.653692 -400.652748 -400.691408  25.657 -1620.507480 -1630.644887 -1639.534807 -1510.584218
49406    gdb_49407             O=CC1C2C3C4C3C2C14       4.44002    1.292940    1.263520   3.2300   75.26 -0.2357 -0.0219  0.2138  1015.8046  0.136866 -384.619601 -384.612946 -384.612002 -384.651050  26.671 -1743.635413 -1754.569757 -1764.052673 -1627.486007
49407    gdb_49408             O=CC1C2C3C4C3N1C24       3.84154    1.672370    1.541200   3.1990   70.90 -0.2277 -0.0276  0.2000   876.6904  0.125071 -400.651731 -400.645297 -400.644353 -400.682670  25.691 -1615.193106 -1625.376949 -1634.266869 -1505.101044
49408    gdb_49409             O=CC1C2C3C4C3N2C14       3.85993    1.615830    1.494820   1.2513   70.77 -0.2297 -0.0295  0.2002   893.1283  0.125274 -400.657629 -400.651118 -400.650174 -400.688883  25.599 -1618.894154 -1629.029679 -1637.919599 -1508.999758
49409    gdb_49410             O=CN1C2C3N4C3C1C24       4.43790    1.443670    1.391830   2.3801   68.12 -0.2504  0.0022  0.2526   922.1169  0.114363 -416.726102 -416.719890 -416.718945 -416.757033  24.495 -1513.257406 -1522.691377 -1530.987673 -1409.537699
49410    gdb_49411             O=CN1C2C3C4C3C1C24       4.33816    1.437140    1.389250   3.8821   72.37 -0.2390  0.0146  0.2535   942.4615  0.125936 -400.684150 -400.677815 -400.676871 -400.715136  25.486 -1635.536320 -1645.782287 -1654.672207 -1525.473751
49411    gdb_49412              O=CC1C2C3C1N=CN23       4.29959    1.461230    1.288200   0.8961   68.66 -0.2576 -0.0419  0.2158   946.0604  0.113711 -416.762897 -416.756192 -416.755248 -416.794486  25.590 -1536.346600 -1545.471208 -1553.768132 -1433.039793
49412    gdb_49413              O=CC1C2C3C=CC1C23       3.31025    1.449350    1.301310   3.0243   75.86 -0.2271 -0.0239  0.2032  1003.7765  0.137023 -384.663187 -384.656178 -384.655234 -384.695231  27.707 -1770.986020 -1781.698226 -1791.181142 -1655.209982
49413    gdb_49414              O=CC1C2C3C=CC1N23       3.17403    1.702400    1.450030   1.5886   71.35 -0.2195 -0.0283  0.1913   914.7534  0.125208 -400.706631 -400.699767 -400.698823 -400.738161  26.741 -1649.643350 -1659.557365 -1668.447285 -1539.922146
49414    gdb_49415              O=CC1C2C3N=CN1C23       3.31575    1.793660    1.523460   3.8626   67.33 -0.2352 -0.0358  0.1994   868.4147  0.113460 -416.748786 -416.742185 -416.741241 -416.779871  25.718 -1527.491820 -1536.681690 -1544.978614 -1423.868749
49415    gdb_49416              O=CC1C2C=CC3C2N13       3.16696    1.691600    1.475220   2.1182   71.41 -0.2351 -0.0331  0.2020   910.7739  0.124826 -400.700357 -400.693396 -400.692452 -400.732227  26.975 -1645.706358 -1655.559505 -1664.449425 -1536.198508
49416    gdb_49417              O=CN1C2C3C=CC1C23       3.36169    1.657670    1.422060   3.8458   73.78 -0.2279 -0.0117  0.2162   924.0332  0.125901 -400.726356 -400.719705 -400.718761 -400.757471  26.611 -1662.020965 -1672.068639 -1680.958559 -1552.039345
49417    gdb_49418              O=CC1C2C3C=CC2C13       4.57069    1.324910    1.178200   2.4522   77.55 -0.2284 -0.0267  0.2017  1038.5433  0.136674 -384.636980 -384.630084 -384.629140 -384.668505  27.390 -1754.540892 -1765.324007 -1774.806923 -1638.439177
49418    gdb_49419              O=CC1C2C3C=CC2N13       4.72831    1.342260    1.207790   2.2787   73.62 -0.2282 -0.0378  0.1904  1008.8607  0.124879 -400.663601 -400.656777 -400.655833 -400.695093  26.746 -1622.641638 -1632.580753 -1641.470673 -1512.896589
49419    gdb_49420              O=CN1C2C3C=CC2C13       5.25705    1.217510    1.156780   3.9625   74.73 -0.2332 -0.0171  0.2161  1052.3544  0.125182 -400.687983 -400.681295 -400.680351 -400.719178  26.666 -1637.941562 -1647.966018 -1656.855938 -1528.010143
49420    gdb_49421               O=CC1C2C3CC1CC23       3.36317    1.469420    1.426180   2.5252   77.46 -0.2443 -0.0192  0.2251   990.1299  0.161990 -385.911889 -385.904951 -385.904007 -385.943417  28.156 -1926.706144 -1939.240008 -1949.908916 -1797.235349
49421    gdb_49422               O=CC1C2C3CC1CN23       3.45750    1.490440    1.444310   1.0357   73.94 -0.2409 -0.0278  0.2131   962.2917  0.150467 -401.950672 -401.943880 -401.942936 -401.982073  27.184 -1802.438654 -1814.174955 -1824.250867 -1679.265540
49422    gdb_49423               O=CC1C2C3CC1OC23       3.45743    1.507220    1.471560   2.0658   70.34 -0.2419 -0.0278  0.2141   939.1589  0.137913 -421.828122 -421.821384 -421.820440 -421.859740  26.699 -1737.808364 -1748.689998 -1758.172914 -1621.508984
49423    gdb_49424               O=CC1C2C3CN1CC23       3.47249    1.521920    1.479640   3.3636   73.86 -0.2446 -0.0236  0.2209   951.0777  0.150614 -401.940368 -401.933663 -401.932719 -401.971551  27.194 -1795.972801 -1807.763695 -1817.839607 -1672.662890
49424    gdb_49425               O=CC1C2C3OC1OC23       3.83919    1.362000    1.347520   2.7777   63.54 -0.2519 -0.0293  0.2226   960.5224  0.113796 -457.749760 -457.743286 -457.742342 -457.781123  25.248 -1552.302271 -1561.571834 -1569.868758 -1448.957814
49425    gdb_49426             O=CC1C2CC3C(C2)N13       3.44875    1.495330    1.436680   2.3994   73.56 -0.2514 -0.0267  0.2247   965.8306  0.150160 -401.952099 -401.945254 -401.944310 -401.983632  27.332 -1803.334109 -1815.037152 -1825.113064 -1680.243826
49426    gdb_49427               O=CN1C2C3CC1CC23       3.51903    1.418720    1.366700   4.1878   76.64 -0.2271  0.0371  0.2642  1001.2675  0.151070 -401.976497 -401.969698 -401.968754 -402.008827  27.236 -1818.644074 -1830.375982 -1840.451894 -1696.053916
49427    gdb_49428              O=CC1C2C3CC=C1C23       3.64254    1.354310    1.198770   3.2269   79.56 -0.2234 -0.0522  0.1712  1047.9363  0.135723 -384.591933 -384.584791 -384.583846 -384.623850  28.168 -1726.273494 -1736.902241 -1746.384530 -1610.417762
49428    gdb_49429              O=CC1C2C3CN=C1N23       3.32658    1.579270    1.440530   1.4993   69.69 -0.2516 -0.0604  0.1913   923.0559  0.112514 -416.702878 -416.695943 -416.694999 -416.734712  26.186 -1498.684137 -1507.664419 -1515.961343 -1395.531070
49429    gdb_49430              O=CC1C2C3N2CC=C13       3.16724    1.674420    1.508750   1.9673   74.49 -0.2222 -0.0631  0.1591   909.3062  0.123609 -400.620546 -400.613405 -400.612461 -400.652588  27.441 -1595.624238 -1605.364432 -1614.254352 -1486.224319
49430    gdb_49431              O=CC1N2C3CC=C1C23       3.25279    1.652650    1.374510   2.0168   75.21 -0.2195 -0.0461  0.1733   940.6232  0.123674 -400.624618 -400.617540 -400.616596 -400.656235  27.550 -1598.179454 -1607.959182 -1616.849102 -1488.512844
49431    gdb_49432              O=CN1C2C3CC=C1C23       3.50423    1.601920    1.321090   4.1151   77.39 -0.2076 -0.0603  0.1473   957.5085  0.124226 -400.637559 -400.630674 -400.629730 -400.668791  27.355 -1606.300048 -1616.200885 -1625.090805 -1496.391847
49432    gdb_49433              O=CN1C2C3CN=C1C23       3.66677    1.561530    1.293400   5.5076   73.17 -0.2250 -0.0692  0.1558   956.0542  0.111983 -416.690506 -416.683629 -416.682685 -416.721816  26.786 -1490.920596 -1499.937273 -1508.234197 -1387.438714
49433    gdb_49434               O=CC1C2C3C1CCN23       3.77237    1.257820    1.143010   2.5337   75.95 -0.2472 -0.0245  0.2227  1097.3446  0.149352 -401.919752 -401.912570 -401.911626 -401.951713  28.070 -1783.036076 -1794.527648 -1804.603560 -1660.214366
49434    gdb_49435               O=CC1C2C3CCC1C23       2.83522    1.655980    1.433000   2.6393   77.52 -0.2374 -0.0189  0.2185   979.1590  0.160906 -385.880068 -385.872753 -385.871809 -385.911990  29.012 -1906.738180 -1919.035474 -1929.704382 -1777.514624
49435    gdb_49436               O=CC1C2C3CCC1N23       2.87846    1.683100    1.444340   1.3828   73.84 -0.2337 -0.0273  0.2064   955.5509  0.149430 -401.925066 -401.917842 -401.916898 -401.957000  28.095 -1786.370658 -1797.835875 -1807.911787 -1663.532007
49436    gdb_49437               O=CC1C2C3CCN1C23       2.91467    1.725300    1.487000   2.9407   74.43 -0.2272 -0.0252  0.2019   939.9293  0.149317 -401.909061 -401.901998 -401.901054 -401.940628  28.050 -1776.327377 -1787.893623 -1797.969535 -1653.258429
49437    gdb_49438               O=CC1C2C3COC1C23       3.17737    1.465680    1.307720   3.8864   71.34 -0.2402 -0.0268  0.2134  1001.8020  0.136982 -421.798725 -421.791583 -421.790639 -421.830980  27.491 -1719.361482 -1729.989602 -1739.472518 -1603.461825
49438    gdb_49439               O=CC1C2C3OCC1C23       3.01689    1.699970    1.485400   3.3729   70.51 -0.2386 -0.0200  0.2186   923.7018  0.136847 -421.797647 -421.790637 -421.789693 -421.829308  27.386 -1718.685028 -1729.395979 -1738.878895 -1602.412630
49439    gdb_49440               O=CC1C2CCC3C2N13       2.70822    1.729120    1.608390   3.4021   74.18 -0.2331 -0.0298  0.2033   928.3238  0.149349 -401.915377 -401.908241 -401.907296 -401.947013  28.075 -1780.290724 -1791.811161 -1801.886446 -1657.265074
49440    gdb_49441               O=CC1C2OCC3C2N13       2.83244    1.778030    1.646400   2.7232   67.20 -0.2423 -0.0324  0.2099   880.1590  0.125231 -437.833902 -437.827001 -437.826057 -437.865417  26.538 -1592.831195 -1602.721364 -1611.611284 -1482.844555
49441    gdb_49442               O=CN1C2C3CCC1C23       3.05240    1.638590    1.417260   4.0013   75.54 -0.2277  0.0245  0.2522   964.4654  0.150167 -401.945810 -401.938799 -401.937855 -401.977318  27.885 -1799.387705 -1810.986581 -1821.062493 -1676.281734
49442    gdb_49443               O=CN1C2C3OCC1C23       3.20009    1.699770    1.470500   4.0069   68.52 -0.2280  0.0164  0.2444   907.8364  0.126120 -437.859259 -437.852614 -437.851670 -437.890409  26.183 -1608.742941 -1618.793752 -1627.683672 -1498.527260
49443    gdb_49444               O=CC1C2C3CCC2C13       5.16319    1.060980    0.992660   3.3264   80.62 -0.2414 -0.0212  0.2202  1215.9166  0.161165 -385.864250 -385.857010 -385.856066 -385.896180  28.647 -1896.812242 -1909.156599 -1919.825507 -1767.593707
49444    gdb_49445               O=CC1C2C3CCC2N13       4.44768    1.263020    1.149920   2.2660   76.13 -0.2394 -0.0331  0.2062  1085.5197  0.149080 -401.891978 -401.884782 -401.883838 -401.923970  27.955 -1765.607641 -1777.090428 -1787.166340 -1642.805384
49445    gdb_49446               O=CC1C2C3CCN2C13       4.34131    1.293790    1.150510   1.5770   76.27 -0.2415 -0.0308  0.2107  1078.1133  0.149113 -401.894524 -401.887406 -401.886462 -401.926301  27.858 -1767.205279 -1778.737011 -1788.812923 -1644.268108
49446    gdb_49447               O=CC1C2C3COC2C13       5.50063    1.067980    1.006800   2.2417   73.38 -0.2491 -0.0259  0.2232  1161.3911  0.137108 -421.783922 -421.776992 -421.776048 -421.815570  27.116 -1710.072467 -1720.833618 -1730.316534 -1593.791911
49447    gdb_49448               O=CN1C2C3CCC2C13       4.80814    1.174270    1.111510   4.2625   77.60 -0.2298  0.0198  0.2495  1121.9952  0.149649 -401.915754 -401.908728 -401.907784 -401.947359  27.777 -1780.527295 -1792.116758 -1802.192670 -1657.482192
49448    gdb_49449               O=CN1C2C3COC2C13       5.12486    1.178370    1.124820   3.0545   70.05 -0.2384  0.0118  0.2503  1071.6392  0.125481 -437.832863 -437.826120 -437.825176 -437.864259  26.297 -1592.179213 -1602.168529 -1611.058449 -1482.117900
49449    gdb_49450             O=CC1C2C=CC(=O)C12       2.72239    1.357270    1.184230   4.0593   72.44 -0.2471 -0.0728  0.1743  1063.4108  0.112712 -420.647324 -420.639918 -420.638973 -420.679625  27.798 -1624.698612 -1633.383964 -1641.680261 -1522.198782
49450    gdb_49451             O=CN1C2C=CC(=O)C12       3.90225    1.194310    0.976870   2.1244   70.06 -0.2497 -0.0775  0.1721  1133.6846  0.100919 -436.695022 -436.687717 -436.686773 -436.727223  26.899 -1506.025365 -1513.884915 -1521.588843 -1409.840158
49451    gdb_49452               N=CN1C2C=CC1C2=O       3.50159    1.390760    1.287800   2.8397   73.09 -0.2423 -0.0127  0.2295   996.7348  0.113277 -416.771420 -416.764250 -416.763306 -416.803171  27.575 -1541.694859 -1550.527676 -1558.824600 -1438.489709
49452    gdb_49453               O=CC1C2C=CC1C2=O       3.35783    1.286180    1.139920   2.3721   71.48 -0.2428 -0.0375  0.2054  1061.9100  0.112185 -420.613319 -420.605953 -420.605009 -420.645630  27.771 -1603.360169 -1612.070621 -1620.367545 -1500.866614
49453    gdb_49454               O=CN1C2C=CC1C2=O       3.39876    1.380900    1.261100   2.8019   68.67 -0.2586 -0.0230  0.2356   990.5686  0.100790 -436.670239 -436.663140 -436.662196 -436.702138  26.715 -1490.473810 -1498.462627 -1506.166555 -1394.099095
49454    gdb_49455               O=CC1C2C=CC1C=C2       3.28748    1.510450    1.489480   2.4672   75.07 -0.2289 -0.0206  0.2083   950.0243  0.136883 -384.680829 -384.673836 -384.672892 -384.712307  28.096 -1782.056534 -1792.778780 -1802.261696 -1665.925326
49455    gdb_49456               O=CN1C2C=CC1C=C2       3.18733    1.544190    1.484040   4.0849   72.80 -0.2244 -0.0289  0.1956   940.2460  0.125828 -400.737900 -400.731135 -400.730190 -400.769182  27.222 -1669.264929 -1679.241067 -1688.130359 -1559.388103
49456    gdb_49457              N=C1CC2C(O1)C2C=O       2.89790    1.291130    1.150200   3.5655   70.84 -0.2523 -0.0324  0.2199  1096.2411  0.124747 -437.894127 -437.886520 -437.885576 -437.926788  28.554 -1630.622925 -1640.070073 -1648.959993 -1521.355410
49457    gdb_49458              N=C1OC2C(O1)C2C=O       3.13923    1.304670    1.169900   3.9517   63.82 -0.2584 -0.0399  0.2185  1049.8984  0.100589 -473.818512 -473.811184 -473.810240 -473.851009  26.917 -1446.840599 -1454.685089 -1462.389017 -1350.585111
49458    gdb_49459              O=CC1C2CC(=O)CC12       2.67721    1.286860    1.137540   3.9924   73.01 -0.2518 -0.0314  0.2204  1120.9774  0.135806 -421.853909 -421.846091 -421.845147 -421.886733  29.606 -1753.989939 -1764.193863 -1773.676779 -1638.447334
49459    gdb_49460              O=CC1C2CC(=O)CN12       2.63135    1.709750    1.424410   3.8549   69.67 -0.2366 -0.0503  0.1862   946.7585  0.123940 -437.889494 -437.881939 -437.880995 -437.921641  28.655 -1627.715675 -1637.195454 -1646.085374 -1518.125621
49460    gdb_49461              O=CC1C2CC(=O)NC12       2.90393    1.252660    1.120980   3.8934   69.98 -0.2463 -0.0321  0.2142  1110.1377  0.125183 -437.922210 -437.914549 -437.913605 -437.954864  28.880 -1648.245260 -1657.658522 -1666.548442 -1538.973353
49461    gdb_49462              O=CC1C2CC(=O)OC12       2.99027    1.264630    1.138800   4.3389   65.89 -0.2586 -0.0384  0.2203  1084.5566  0.112543 -457.795809 -457.788369 -457.787424 -457.828356  27.600 -1581.198433 -1589.861822 -1598.158119 -1478.596947
49462    gdb_49463              O=CC1C2NC(=O)NC12       2.98460    1.285920    1.140640   3.6016   66.49 -0.2487 -0.0312  0.2175  1076.0565  0.113780 -453.979225 -453.971577 -453.970633 -454.011776  28.585 -1535.418514 -1543.950754 -1552.247678 -1432.459347
49463    gdb_49464              O=CC1C2NC(=O)OC12       3.10549    1.283810    1.149650   4.5090   62.65 -0.2564 -0.0379  0.2185  1056.8408  0.101186 -473.853617 -473.846199 -473.845255 -473.886122  27.227 -1468.869302 -1476.657316 -1484.361244 -1372.618834
49464    gdb_49465              O=CC1C2OC(=O)OC12       3.21412    1.291410    1.164020   4.4590   58.88 -0.2680 -0.0460  0.2219  1034.2819  0.088688 -493.725920 -493.718790 -493.717846 -493.758310  25.718 -1401.009224 -1408.089408 -1415.200340 -1311.424157
49465    gdb_49466              O=CN1C2CC(=O)CC12       2.58634    1.521470    1.301390   4.2185   69.03 -0.2566 -0.0328  0.2237  1011.1104  0.124314 -437.910112 -437.902466 -437.901522 -437.942841  28.492 -1640.653656 -1650.076331 -1658.966251 -1531.428812
49466    gdb_49467              O=CC1C2C(CN12)C#C       3.73814    1.137530    1.044080   1.6542   76.96 -0.2472 -0.0460  0.2013  1159.3909  0.122715 -400.665264 -400.657054 -400.656110 -400.698260  30.526 -1623.685185 -1632.754573 -1641.644493 -1514.883910
49467    gdb_49468              O=CC1C2C(CN12)C#N       3.72269    1.150260    1.052250   3.8867   71.34 -0.2692 -0.0612  0.2079  1126.5678  0.112480 -416.771747 -416.763920 -416.762976 -416.804525  28.406 -1541.900055 -1550.320598 -1558.617522 -1439.339356
49468    gdb_49469              O=CC1C2CC(C#C)C12       2.14624    1.569980    1.069970   3.5043   79.04 -0.2367 -0.0183  0.2185  1136.7101  0.134724 -384.629960 -384.621658 -384.620714 -384.663138  31.378 -1750.135779 -1760.036616 -1769.519532 -1635.071336
49469    gdb_49470              O=CC1C2CC(C#C)N12       2.20223    1.875430    1.338940   0.8907   74.49 -0.2454 -0.0383  0.2071   984.9550  0.122575 -400.661122 -400.652903 -400.651959 -400.694060  30.566 -1621.086043 -1630.149783 -1639.039703 -1512.248372
49470    gdb_49471              O=CC1C2CC(C#N)C12       2.19649    1.547130    1.072420   5.7916   73.73 -0.2509 -0.0316  0.2192  1115.0112  0.124431 -400.736281 -400.728324 -400.727380 -400.769309  29.302 -1668.248992 -1677.477139 -1686.367059 -1559.467797
49471    gdb_49472              O=CC1C2CC(C#N)N12       2.24967    1.883110    1.364740   4.3106   69.30 -0.2671 -0.0555  0.2116   955.5757  0.112213 -416.766123 -416.758167 -416.757222 -416.799381  28.556 -1538.370944 -1546.710539 -1555.006835 -1436.111450
49472    gdb_49473              O=CC1C2NC(C#N)C12       2.27595    1.528630    1.076150   6.5925   70.25 -0.2384 -0.0281  0.2103  1096.5586  0.112621 -416.767208 -416.759334 -416.758389 -416.800196  28.834 -1539.051791 -1547.442842 -1555.739138 -1436.622870
49473    gdb_49474              O=CC1C2OC(C#C)C12       2.23843    1.602840    1.096340   3.2707   71.95 -0.2367 -0.0223  0.2144  1085.0888  0.110305 -420.543523 -420.535467 -420.534523 -420.576550  29.842 -1559.562550 -1567.840022 -1576.136946 -1457.518292
49474    gdb_49475              O=CC1C2OC(C#N)C12       2.29007    1.580200    1.097200   5.4857   66.73 -0.2534 -0.0374  0.2159  1064.9310  0.099820 -436.645880 -436.638130 -436.637186 -436.678806  27.896 -1475.188318 -1482.768626 -1490.472554 -1379.458055
49475    gdb_49476              O=CN1C2CC(C#C)C12       2.31582    1.687150    1.243940   3.3536   75.07 -0.2480 -0.0019  0.2461  1027.9858  0.123235 -400.686028 -400.677964 -400.677020 -400.718862  30.190 -1636.714782 -1645.875786 -1654.765706 -1527.811850
49476    gdb_49477              O=CN1C2CC(C#N)C12       3.47231    1.100700    0.936980   4.5488   72.36 -0.2613 -0.0145  0.2468  1211.1092  0.112584 -416.789221 -416.781367 -416.780423 -416.822245  28.424 -1552.865147 -1561.268747 -1569.565671 -1450.458816
49477    gdb_49478              N=C1C2CC(C2)N1C=O       3.10829    1.540050    1.221910   5.1228   75.37 -0.2505 -0.0143  0.2362  1026.6820  0.138693 -418.021638 -418.014477 -418.013533 -418.053437  27.932 -1698.366286 -1708.981856 -1718.464772 -1581.820295
49478    gdb_49479              N=CN1C2CC(C2)C1=O       3.05305    1.531420    1.208540   5.5231   76.41 -0.2386 -0.0111  0.2276  1043.0219  0.138137 -418.013828 -418.006411 -418.005467 -418.046182  28.347 -1693.465441 -1703.920368 -1713.403284 -1577.267717
49479    gdb_49480              O=CC1C2CC(C2)C1=O       2.48501    1.717460    1.263350   2.8459   72.85 -0.2451 -0.0355  0.2096  1010.5562  0.136722 -421.841645 -421.834242 -421.833298 -421.873813  28.372 -1746.294169 -1756.758509 -1766.241425 -1630.339918
49480    gdb_49481      O=C[C-]1C2CC([NH2+]2)C1=O       3.27800    1.177850    0.897630   2.7215   73.41 -0.2323 -0.0847  0.1476  1239.0499  0.124286 -437.922573 -437.914005 -437.913061 -437.956343  30.663 -1648.473046 -1657.317157 -1666.207077 -1539.901438
49481    gdb_49482              O=CN1C2CC(C2)C1=O       3.06527    1.533990    1.211960   6.2239   71.23 -0.2500 -0.0270  0.2231  1020.0062  0.125834 -437.914476 -437.907275 -437.906331 -437.946547  27.336 -1643.392105 -1653.094022 -1661.983942 -1533.754360
49482    gdb_49483              O=CC1C2C(CN12)C=O       3.34555    1.127720    1.008580   2.9599   71.36 -0.2563 -0.0531  0.2031  1178.8969  0.122739 -437.842162 -437.833940 -437.832996 -437.875835  29.334 -1598.014419 -1607.075649 -1615.965569 -1489.381944
49483    gdb_49484              O=CC1C2CC(C=O)C12       2.49018    1.660600    1.239100   5.1461   73.62 -0.2340 -0.0363  0.1977  1027.3620  0.134539 -421.807553 -421.799342 -421.798398 -421.840688  30.090 -1724.901132 -1734.858445 -1744.341361 -1609.553682
49484    gdb_49485              O=CC1C2CC(C=O)N12       2.33830    1.873900    1.449950   3.9695   70.26 -0.2432 -0.0474  0.1958   942.3823  0.122731 -437.840870 -437.832906 -437.831962 -437.873482  29.205 -1597.203678 -1606.426805 -1615.316725 -1487.905415
49485    gdb_49486              O=CC1C2CN(C=O)C12       2.63407    1.274390    1.017050   4.3272   71.94 -0.2456 -0.0371  0.2085  1164.6637  0.123571 -437.870522 -437.862414 -437.861469 -437.904121  29.171 -1615.810575 -1624.943341 -1633.832633 -1507.131663
49486    gdb_49487              O=CC1C2OC(C=O)C12       2.30210    1.585380    1.128320   5.1810   66.69 -0.2423 -0.0468  0.1955  1064.0527  0.110206 -457.719003 -457.710996 -457.710052 -457.752278  28.678 -1533.001977 -1541.309569 -1549.606493 -1430.857317
49487    gdb_49488                O=CC1CC2C1N2C=O       5.99022    0.816690    0.762780   1.3230   73.18 -0.2516 -0.0392  0.2124  1419.8950  0.122712 -437.858990 -437.850726 -437.849782 -437.892734  29.437 -1608.574141 -1617.609015 -1626.498935 -1499.986218
49488    gdb_49489              O=CC1C2CC1(C2)C#C       2.21012    1.477050    1.052130   2.9249   81.36 -0.2472 -0.0316  0.2156  1160.2229  0.134955 -384.611071 -384.602970 -384.602026 -384.644146  30.959 -1738.282761 -1748.309727 -1757.792644 -1623.153685
49489    gdb_49490              O=CC1C2CC1(C2)C#N       2.16740    1.749120    1.182310   5.5427   74.86 -0.2656 -0.0460  0.2196  1049.8781  0.124662 -400.716903 -400.709215 -400.708271 -400.749497  28.720 -1656.089122 -1665.486070 -1674.375990 -1547.035588
49490    gdb_49491              O=CC1C2CC1(N2)C#N       2.23900    1.693690    1.177600   5.1936   71.42 -0.2583 -0.0550  0.2034  1037.2663  0.112854 -416.746220 -416.738565 -416.737621 -416.778907  28.205 -1525.881632 -1534.410107 -1542.707031 -1423.263831
49491    gdb_49492              O=CC1C2CC1(O2)C#C       2.30744    1.635900    1.168150   1.0555   73.15 -0.2465 -0.0445  0.2020  1051.7339  0.109903 -420.519378 -420.511373 -420.510429 -420.552322  29.915 -1544.411346 -1552.720820 -1561.017744 -1442.315004
49492    gdb_49493              O=CC1C2CC1(O2)C#N       2.31823    1.651160    1.177710   4.7139   67.39 -0.2675 -0.0602  0.2073  1024.6504  0.099541 -436.620997 -436.613345 -436.612400 -436.653733  27.904 -1459.574011 -1467.215816 -1474.919116 -1363.724522
49493    gdb_49494              O=CC1N2CC1(C2)C#C       2.57912    1.453580    1.113620   3.3186   77.01 -0.2530 -0.0422  0.2107  1097.5154  0.123112 -400.632280 -400.624352 -400.623408 -400.664970  30.036 -1602.987428 -1612.233773 -1621.123693 -1493.994135
49494    gdb_49495              O=CC1N2CC1(C2)C#N       2.60351    1.451920    1.117650   2.1782   71.23 -0.2717 -0.0586  0.2132  1072.5430  0.112797 -416.736140 -416.728540 -416.727596 -416.768689  28.044 -1519.556342 -1528.119329 -1536.416253 -1416.851944
49495    gdb_49496              O=CN1C2CC1(C2)C#C       2.65816    1.447530    1.099570   3.7977   78.37 -0.2392  0.0009  0.2401  1101.4288  0.123224 -400.662472 -400.654577 -400.653632 -400.695016  30.111 -1621.933180 -1631.200233 -1640.089525 -1512.848270
49496    gdb_49497              O=CN1C2CC1(C2)C#N       2.68525    1.451410    1.107160   3.7502   72.65 -0.2580 -0.0192  0.2388  1074.0785  0.112832 -416.764698 -416.757140 -416.756196 -416.797070  28.117 -1537.476744 -1546.066087 -1554.363011 -1434.661277
49497    gdb_49498              O=CC1C2CC1(C2)C=O       2.40675    1.523060    1.130550   3.3626   74.20 -0.2491 -0.0410  0.2081  1093.1904  0.134803 -421.786862 -421.778739 -421.777795 -421.820271  29.700 -1711.917343 -1721.929877 -1731.412793 -1596.741831
49498    gdb_49499              O=CC1C2CC1(N2)C=O       2.25556    1.656510    1.160890   2.3073   70.75 -0.2463 -0.0528  0.1936  1055.8198  0.123144 -437.819208 -437.811121 -437.810177 -437.852690  29.148 -1583.610578 -1592.756521 -1601.646441 -1474.858248
49499    gdb_49500              O=CC1C2CC1(O2)C=O       2.16454    1.564550    1.083560   3.3558   67.48 -0.2546 -0.0621  0.1925  1096.4779  0.109553 -457.693982 -457.685768 -457.684824 -457.728084  29.091 -1517.301074 -1525.478772 -1533.775696 -1415.675364
49500    gdb_49501              O=CC1N2CC1(C2)C=O       2.43328    1.531600    1.116640   1.6517   69.95 -0.2388 -0.0516  0.1872  1080.0738  0.122866 -437.806267 -437.798156 -437.797211 -437.839877  29.070 -1575.489984 -1584.620867 -1593.510160 -1466.817975
49501    gdb_49502              O=CN1C2CC1(C2)C=O       2.34837    1.644080    1.143630   4.8803   71.76 -0.2420 -0.0530  0.1890  1061.9782  0.123284 -437.837022 -437.829129 -437.828185 -437.869872  28.969 -1594.789023 -1604.056704 -1612.946624 -1485.640108
49502    gdb_49503                N=C1OC2CC1C2C=O       3.99503    1.220220    1.151770   2.5899   71.31 -0.2651 -0.0471  0.2179  1071.6326  0.125292 -437.878336 -437.871124 -437.870179 -437.910335  27.638 -1620.713930 -1630.408944 -1639.298237 -1511.031004
49503    gdb_49504              O=CC1C2CC(=O)C1N2       2.41688    1.700550    1.363960   4.0585   68.75 -0.2387 -0.0437  0.1950   974.3010  0.124861 -437.870741 -437.863376 -437.862432 -437.903002  27.985 -1615.947999 -1625.547004 -1634.436924 -1506.429481
49504    gdb_49505              O=CC1C2CC(=O)C1O2       2.44209    1.706060    1.369750   2.8239   64.69 -0.2422 -0.0492  0.1930   956.8297  0.111981 -457.752117 -457.744807 -457.743863 -457.784411  27.361 -1553.781310 -1562.526275 -1570.823199 -1451.021064
49505    gdb_49506              O=CC1C2CC1C(=O)C2       3.64927    1.225610    1.128950   3.0852   72.98 -0.2415 -0.0394  0.2021  1096.3747  0.136491 -421.839427 -421.831990 -421.831045 -421.871637  28.549 -1744.902354 -1755.345358 -1764.827647 -1628.974458
49506    gdb_49507              O=CC1C2CC1C(=O)N2       3.82567    1.220780    1.140960   3.5884   69.95 -0.2490 -0.0455  0.2035  1073.0060  0.125367 -437.896326 -437.889015 -437.888071 -437.928362  28.059 -1632.002817 -1641.635708 -1650.525628 -1522.343109
49507    gdb_49508              O=CC1C2CC1C(=O)O2       4.01587    1.219240    1.150940   3.0021   65.58 -0.2693 -0.0537  0.2155  1051.6725  0.113169 -457.779102 -457.772048 -457.771104 -457.810999  26.654 -1570.714640 -1579.620248 -1587.917172 -1467.705273
49508    gdb_49509                O=CC1C2CN1CC2=O       3.71614    1.246760    1.128610   1.7487   68.87 -0.2318 -0.0450  0.1868  1074.8471  0.124618 -437.862612 -437.855254 -437.854310 -437.894959  27.801 -1610.846978 -1620.450376 -1629.340296 -1501.382426
49509    gdb_49510              O=CN1C2CC1C(=O)C2       3.20446    1.316340    1.157710   4.6058   71.17 -0.2417 -0.0276  0.2141  1071.4861  0.125047 -437.894465 -437.887158 -437.886214 -437.926698  27.801 -1630.835023 -1640.470423 -1649.360343 -1521.298934
49510    gdb_49511               O=CC1C2CC1C1CC21       3.92253    1.291140    1.241230   2.5895   78.97 -0.2494 -0.0219  0.2276  1065.3530  0.161037 -385.854484 -385.847380 -385.846436 -385.886043  28.934 -1890.683989 -1903.113688 -1913.782596 -1761.232648
49511    gdb_49512               O=CC1C2CC1C1NC21       3.92770    1.314530    1.261210   3.4222   75.75 -0.2371 -0.0174  0.2197  1035.4044  0.149588 -401.897371 -401.890425 -401.889481 -401.928820  28.083 -1768.991797 -1780.631461 -1790.707373 -1645.848803
49512    gdb_49513               O=CC1C2CC1C1OC21       3.95775    1.323080    1.269520   2.1799   71.26 -0.2531 -0.0251  0.2280  1013.0535  0.136862 -421.780508 -421.773659 -421.772715 -421.811909  27.335 -1707.930151 -1718.742131 -1728.225047 -1591.494601
49513    gdb_49514               O=CC1C2CC1N1CC21       4.05475    1.313200    1.261550   2.7824   75.83 -0.2369 -0.0294  0.2075  1033.9974  0.149318 -401.890809 -401.883810 -401.882866 -401.922367  28.086 -1764.874083 -1776.480489 -1786.556401 -1641.799487
49514    gdb_49515               O=CC1C2CN1C1CC21       3.94196    1.308800    1.268030   2.5279   75.07 -0.2360 -0.0272  0.2088  1039.4464  0.148978 -401.877434 -401.870374 -401.869430 -401.909208  28.257 -1756.481150 -1768.049278 -1778.125190 -1633.542096
49515    gdb_49516               O=CC1C2NC1C1OC21       3.63979    1.316440    1.188300   4.2835   68.02 -0.2392 -0.0236  0.2155  1037.3697  0.125470 -437.816915 -437.810077 -437.809133 -437.848608  26.792 -1582.171700 -1592.101402 -1600.991322 -1472.296756
49516    gdb_49517               O=CC1C2OC1C1CC21       3.72034    1.286500    1.168520   3.0894   71.72 -0.2425 -0.0253  0.2172  1070.2916  0.136922 -421.774417 -421.767451 -421.766507 -421.806001  27.764 -1704.107994 -1714.846555 -1724.329471 -1587.787278
49517    gdb_49518               O=CC1C2OC1C1NC21       3.73860    1.308090    1.184640   4.1221   68.29 -0.2392 -0.0234  0.2157  1041.7873  0.125321 -437.813796 -437.806958 -437.806014 -437.845358  26.967 -1580.214499 -1590.144202 -1599.034122 -1470.257352
49518    gdb_49519               O=CC1C2OC1C1OC21       3.75882    1.315450    1.191820   2.8949   64.05 -0.2462 -0.0316  0.2146  1020.6570  0.112480 -457.694653 -457.687903 -457.686959 -457.726179  26.243 -1517.722133 -1526.818503 -1535.115427 -1414.479960
49519    gdb_49520               O=CN1C2CC1C1CC21       2.86391    1.687870    1.398490   4.1663   76.47 -0.2378  0.0268  0.2646   971.6961  0.149898 -401.919382 -401.912467 -401.911523 -401.950766  28.007 -1782.803897 -1794.463014 -1804.538926 -1659.620115
49520    gdb_49521               O=CN1C2CC1C1NC21       2.91258    1.805870    1.484190   5.1909   72.63 -0.2294  0.0357  0.2651   917.8654  0.138423 -417.958962 -417.952290 -417.951346 -417.989946  27.108 -1659.036532 -1669.958954 -1679.441870 -1541.979121
49521    gdb_49522               O=CN1C2CC1C1OC21       2.95207    1.833530    1.512070   5.0196   68.52 -0.2391  0.0242  0.2633   893.5194  0.125711 -437.841272 -437.834681 -437.833737 -437.872250  26.322 -1597.455936 -1607.540634 -1616.430554 -1487.132324
49522    gdb_49523               O=CC1C2CC1C21CC1       4.03251    1.075460    0.955160   3.0798   82.22 -0.2410 -0.0238  0.2172  1257.2572  0.159044 -385.822388 -385.814474 -385.813530 -385.855058  30.874 -1870.543461 -1882.464877 -1893.133785 -1741.789281
49523    gdb_49524               O=CC1C2CC1C21CN1       4.16539    1.072460    0.957810   2.5010   78.56 -0.2452 -0.0265  0.2188  1231.3069  0.147986 -401.864732 -401.857015 -401.856071 -401.897216  29.909 -1748.510530 -1759.666385 -1769.742297 -1626.017009
49524    gdb_49525               O=CC1C2CC1C21CO1       4.28753    1.067450    0.958280   1.3600   74.60 -0.2510 -0.0295  0.2216  1211.9016  0.135319 -421.748614 -421.741008 -421.740063 -421.781031  29.148 -1687.916379 -1698.253335 -1707.735623 -1572.118378
49525    gdb_49526               O=CC1C2CN1C21CC1       4.67315    1.134660    1.058600   3.5478   78.32 -0.2417 -0.0333  0.2084  1160.8964  0.147048 -401.847121 -401.839407 -401.838463 -401.879315  30.040 -1737.459469 -1748.617207 -1758.693119 -1614.783970
49526    gdb_49527               O=CC1C2NC1C21NC1       4.29643    1.075680    0.961710   4.1680   74.92 -0.2347 -0.0240  0.2108  1214.1025  0.136478 -417.900320 -417.892686 -417.891742 -417.932752  29.210 -1622.238149 -1632.556907 -1642.039823 -1506.089371
49527    gdb_49528               O=CC1C2NC1C21CO1       4.56681    1.054700    0.955520   2.6575   71.08 -0.2385 -0.0264  0.2122  1199.3638  0.123845 -437.783548 -437.776036 -437.775092 -437.815873  28.440 -1561.233607 -1570.740368 -1579.630288 -1451.755249
49528    gdb_49529               O=CC1C2OC1C21CC1       4.39077    1.061010    0.952840   3.1906   74.72 -0.2353 -0.0282  0.2070  1230.7094  0.134393 -421.733795 -421.726021 -421.725077 -421.766283  29.785 -1678.617323 -1688.848857 -1698.331773 -1562.863875
49529    gdb_49530               O=CC1C2OC1C21NC1       4.42791    1.072510    0.961700   3.1465   71.06 -0.2402 -0.0316  0.2086  1200.8573  0.123197 -437.774987 -437.767387 -437.766442 -437.807358  28.849 -1555.861502 -1565.313043 -1574.202335 -1446.412010
49530    gdb_49531               O=CN1C2CC1C21CC1       2.68071    1.614680    1.201970   3.8493   78.34 -0.2333  0.0157  0.2490  1057.7571  0.147545 -401.875056 -401.867403 -401.866459 -401.907190  29.934 -1754.988933 -1766.184949 -1776.260861 -1632.275783
49531    gdb_49532               O=CN1C2CC1C21CN1       2.72528    1.618110    1.208910   2.4860   74.39 -0.2409  0.0095  0.2504  1032.8591  0.136390 -417.917251 -417.909767 -417.908823 -417.949287  28.999 -1632.862504 -1643.275389 -1652.758305 -1516.465232
49532    gdb_49533               O=CN1C2CC1C21CO1       2.77247    1.607740    1.208560   2.4188   70.50 -0.2470  0.0039  0.2510  1016.7310  0.123691 -437.800527 -437.793147 -437.792203 -437.832544  28.237 -1571.888082 -1581.477675 -1590.367595 -1462.216452
49533    gdb_49534                O=CC1C2CC1C2C#C       3.66960    1.136520    0.984030   2.1112   80.25 -0.2505 -0.0295  0.2210  1197.8267  0.134874 -384.607784 -384.599787 -384.598843 -384.640518  30.536 -1736.220139 -1746.312366 -1755.795282 -1620.877082
49534    gdb_49535                O=CC1C2CC1C2C#N       3.69769    1.144340    0.991820   2.6697   74.46 -0.2641 -0.0432  0.2209  1165.9713  0.124673 -400.714746 -400.707114 -400.706170 -400.747296  28.437 -1654.735585 -1664.167673 -1673.057593 -1545.654441
49535    gdb_49536                O=CC1C2CN1C2C#C       3.80298    1.160960    1.007960   3.3984   77.24 -0.2442 -0.0381  0.2061  1162.5724  0.122991 -400.627585 -400.619719 -400.618775 -400.660142  29.813 -1600.041273 -1609.326524 -1618.216444 -1490.964522
49536    gdb_49537                O=CC1C2CN1C2C#N       3.83161    1.169030    1.015740   3.6198   71.43 -0.2667 -0.0530  0.2136  1131.5538  0.112675 -416.732091 -416.724571 -416.723627 -416.764480  27.791 -1517.015558 -1525.628746 -1533.925670 -1414.210758
49537    gdb_49538                O=CC1C2NC1C2C#N       2.87262    1.227450    0.950780   4.6633   71.48 -0.2510 -0.0404  0.2106  1181.7091  0.113008 -416.747141 -416.739514 -416.738570 -416.779937  27.969 -1526.459568 -1535.005613 -1543.302537 -1423.910165
49538    gdb_49539                O=CC1C2OC1C2C#C       2.94651    1.207230    0.942440   2.6030   72.65 -0.2432 -0.0350  0.2082  1198.3237  0.110187 -420.519257 -420.511351 -420.510406 -420.552088  29.576 -1544.335417 -1552.707015 -1561.003311 -1442.168167
49539    gdb_49540                O=CC1C2OC1C2C#N       2.97569    1.210170    0.947450   3.1704   67.30 -0.2590 -0.0490  0.2099  1169.9221  0.099738 -436.623544 -436.615958 -436.615014 -436.656262  27.607 -1461.172277 -1468.855497 -1476.559425 -1365.311492
49540    gdb_49541                O=CN1C2CC1C2C#C       2.23745    1.871790    1.196320   3.9764   76.78 -0.2347  0.0161  0.2508  1028.8254  0.123216 -400.657618 -400.649776 -400.648832 -400.690032  29.853 -1618.887251 -1628.187562 -1637.077482 -1509.720766
49541    gdb_49542                O=CN1C2CC1C2C#N       2.22812    1.898820    1.206240   6.1581   71.51 -0.2505 -0.0023  0.2482  1004.3764  0.112822 -416.761911 -416.754394 -416.753449 -416.794214  27.859 -1535.727876 -1544.342947 -1552.639244 -1432.869111
49542    gdb_49543                O=CC1C2CC1C2C=O       3.30454    1.215520    1.024820   3.1748   74.15 -0.2498 -0.0406  0.2092  1157.9784  0.134890 -421.781706 -421.773709 -421.772765 -421.814862  29.331 -1708.681907 -1718.773506 -1728.256422 -1593.347635
49543    gdb_49544                O=CC1C2CC1N2C=O       5.82440    0.948910    0.935700   2.0166   71.87 -0.2452 -0.0471  0.1981  1232.0967  0.123284 -437.832462 -437.824625 -437.823681 -437.865367  28.593 -1591.927582 -1601.230403 -1610.120323 -1482.813180
49544    gdb_49545                O=CC1C2CN1C2C=O       3.59220    1.190290    1.030450   2.2965   70.53 -0.2550 -0.0495  0.2056  1139.1683  0.122883 -437.801189 -437.793256 -437.792312 -437.834380  28.714 -1572.303493 -1581.546073 -1590.435993 -1463.368558
49545    gdb_49546                O=CC1C2OC1C2C=O       2.78323    1.276990    0.979030   3.5967   66.94 -0.2443 -0.0525  0.1919  1159.8888  0.110059 -457.692362 -457.684411 -457.683467 -457.725695  28.491 -1516.284510 -1524.627242 -1532.924166 -1414.176245
49546    gdb_49547                O=CC1C2CC1C=CC2       3.60014    1.319430    1.210530   2.4422   80.53 -0.2388 -0.0254  0.2134  1078.4068  0.160974 -385.895777 -385.888322 -385.887377 -385.927725  29.593 -1916.595719 -1928.805161 -1939.473442 -1787.388478
49547    gdb_49548                O=CC1C2CC1N=CO2       3.89043    1.370570    1.278690   0.9377   69.17 -0.2555 -0.0397  0.2159   988.9313  0.125989 -437.882252 -437.875248 -437.874304 -437.913927  26.879 -1623.171255 -1632.996791 -1641.886711 -1513.285017
49548    gdb_49549                O=CC1C2CC=CC1O2       2.61566    1.675940    1.556090   1.2899   71.49 -0.2437 -0.0281  0.2156   937.3548  0.136502 -421.813628 -421.806311 -421.805367 -421.845563  28.319 -1728.713249 -1739.231555 -1748.714471 -1612.612789
49549    gdb_49550                O=CC1C2CN1CC=C2       3.67387    1.342940    1.215520   2.6622   76.19 -0.2241 -0.0263  0.1978  1055.8209  0.148945 -401.920935 -401.913555 -401.912611 -401.953054  28.898 -1783.778419 -1795.145744 -1805.221656 -1661.055856
49550    gdb_49551                O=CN1C2CC1C=CC2       2.69356    1.572620    1.493340   4.0468   77.09 -0.2345 -0.0008  0.2337   983.3602  0.150043 -401.958854 -401.951641 -401.950697 -401.990591  28.545 -1807.572932 -1819.045052 -1829.120964 -1684.610661
49551    gdb_49552                 O=CC1C2CC1CCC2       3.20322    1.163670    1.108700   3.2146   82.54 -0.2407 -0.0174  0.2233  1203.0241  0.184963 -387.101819 -387.093861 -387.092917 -387.134547  31.223 -2045.546308 -2059.217219 -2071.072119 -1903.457563
49552    gdb_49553                 O=CC1C2CC1COC2       3.44283    1.162970    1.118520   2.1145   75.87 -0.2471 -0.0247  0.2223  1152.2661  0.160793 -423.018946 -423.011236 -423.010292 -423.051520  29.600 -1857.209522 -1869.258322 -1879.927230 -1728.139078
49553    gdb_49554                 O=CC1C2CC1OCC2       3.36667    1.185030    1.129200   3.5409   76.18 -0.2399 -0.0240  0.2159  1150.8042  0.160795 -423.017431 -423.009731 -423.008787 -423.049958  29.805 -1856.258846 -1868.313921 -1878.982829 -1727.158909
49554    gdb_49555                 O=CC1C2CC1OCO2       3.78121    1.311320    1.221660   1.2748   68.66 -0.2469 -0.0354  0.2115  1037.0860  0.136885 -458.939927 -458.932577 -458.931632 -458.972029  28.152 -1671.291155 -1681.788126 -1691.270414 -1555.039466
49555    gdb_49556                 O=CC1C2CCCC1O2       2.47428    1.588010    1.470070   1.4554   73.72 -0.2461 -0.0328  0.2133  1004.3205  0.160831 -423.022863 -423.015100 -423.014155 -423.055584  29.691 -1859.667475 -1871.683017 -1882.351297 -1730.689275
49556    gdb_49557                 O=CC1C2CN1CCO2       3.56527    1.291730    1.162780   2.8747   71.63 -0.2259 -0.0326  0.1932  1087.4201  0.148415 -439.043323 -439.035590 -439.034645 -439.076901  29.097 -1723.902137 -1735.047325 -1745.122609 -1601.839087
49557    gdb_49558                 O=CC1C2COCC1O2       2.67059    1.646540    1.531130   2.1181   67.53 -0.2458 -0.0242  0.2216   938.4269  0.136526 -458.941467 -458.934089 -458.933145 -458.973461  28.102 -1672.257519 -1682.736920 -1692.219836 -1555.938058
49558    gdb_49559                 O=CN1C2CC1CCC2       3.03677    1.314640    1.221910   4.3187   80.51 -0.2318  0.0343  0.2661  1118.3422  0.174034 -403.169624 -403.161903 -403.160958 -403.202402  30.114 -1939.490384 -1952.420835 -1963.682111 -1803.810389
49559    gdb_49560                 O=CN1C2CC1COC2       3.32286    1.311990    1.223250   3.2533   73.79 -0.2373  0.0232  0.2606  1069.9636  0.149813 -439.084445 -439.077019 -439.076075 -439.116774  28.514 -1749.706563 -1761.044395 -1771.120307 -1626.859753
49560    gdb_49561               O=CC1C2CC2C11CC1       2.10299    1.867360    1.275740   2.6612   79.75 -0.2382 -0.0184  0.2198  1055.3304  0.158472 -385.850857 -385.842632 -385.841688 -385.884413  31.447 -1888.408014 -1900.134275 -1910.803183 -1760.209808
49561    gdb_49562               O=CC1C2CC2C11CN1       2.07903    1.898760    1.246170   2.2487   75.92 -0.2440 -0.0262  0.2178  1044.1055  0.147190 -401.892492 -401.884394 -401.883450 -401.926458  30.545 -1765.930180 -1776.846954 -1786.922866 -1644.366627
49562    gdb_49563               O=CC1C2CC2C11CO1       2.14049    1.884170    1.280030   2.3483   72.12 -0.2471 -0.0275  0.2196  1016.1055  0.134481 -421.775643 -421.767673 -421.766729 -421.808898  29.810 -1704.877320 -1714.985862 -1724.468778 -1589.605171
49563    gdb_49564               O=CC1C2CN2C11CC1       2.18237    1.860240    1.275330   1.8080   76.20 -0.2346 -0.0272  0.2074  1032.3945  0.146635 -401.889833 -401.881738 -401.880794 -401.923188  30.628 -1764.261634 -1775.180290 -1785.256202 -1642.314672
49564    gdb_49565               O=CC1C2NC2C11CC1       2.17022    1.707300    1.151270   3.9830   76.74 -0.2265 -0.0194  0.2070  1093.8752  0.147131 -401.887772 -401.879666 -401.878721 -401.921052  30.783 -1762.968338 -1773.880092 -1783.955376 -1640.974313
49565    gdb_49566               O=CC1C2NC2C11CN1       2.17766    1.761230    1.169050   2.9506   73.31 -0.2331 -0.0250  0.2082  1060.6303  0.135885 -417.929582 -417.921636 -417.920692 -417.962752  29.860 -1640.600318 -1650.723293 -1660.206209 -1524.914641
49566    gdb_49567               O=CC1C2NC2C11CO1       2.13130    1.920710    1.225860   3.7373   68.78 -0.2423 -0.0250  0.2173  1013.5276  0.122744 -437.811249 -437.803342 -437.802398 -437.844474  29.191 -1578.616234 -1587.875129 -1596.765049 -1469.702634
49567    gdb_49568               O=CC1C2OC2C11CC1       2.19650    1.702250    1.151910   3.2002   72.80 -0.2419 -0.0269  0.2150  1077.0801  0.134379 -421.771131 -421.763140 -421.762196 -421.804240  30.015 -1702.045999 -1712.141364 -1721.624280 -1586.682234
49568    gdb_49569               O=CC1C2OC2C11CN1       2.20221    1.744250    1.164150   1.7697   69.50 -0.2479 -0.0325  0.2155  1047.5617  0.123176 -437.811914 -437.804097 -437.803153 -437.844891  29.061 -1579.033527 -1588.348898 -1597.238818 -1469.964305
49569    gdb_49570               O=CC1N2CC2C11CC1       2.58274    1.587970    1.211030   3.2740   76.20 -0.2360 -0.0301  0.2059  1063.5686  0.146797 -401.884680 -401.876681 -401.875737 -401.917322  30.594 -1761.028080 -1772.006977 -1782.082889 -1638.633704
49570    gdb_49571               O=CC1N2CC2C11CN1       2.11035    1.938820    1.229060   0.8674   72.10 -0.2433 -0.0403  0.2029  1025.5764  0.135445 -417.928229 -417.920328 -417.919384 -417.961031  29.727 -1639.751298 -1649.902511 -1659.385427 -1523.834698
49571    gdb_49572               O=CC1N2CC2C11CO1       2.12404    1.947140    1.238310   2.0431   68.43 -0.2501 -0.0405  0.2096  1007.4035  0.122630 -437.810055 -437.802242 -437.801297 -437.842868  29.003 -1577.866988 -1587.184869 -1596.074162 -1468.694855
49572    gdb_49573               O=CN1C2CC2C11CC1       2.44149    1.621140    1.137270   4.1413   78.65 -0.2274  0.0235  0.2509  1098.1550  0.147454 -401.912916 -401.904971 -401.904026 -401.945664  30.535 -1778.746424 -1789.759207 -1799.834491 -1656.418565
49573    gdb_49574              O=CC1C(C#C)C2CN12       2.12031    1.830360    1.192890   2.0601   73.72 -0.2493 -0.0371  0.2122  1040.5555  0.122308 -400.663382 -400.655083 -400.654139 -400.696691  30.627 -1622.504213 -1631.517752 -1640.407672 -1513.899348
49574    gdb_49575              O=CC1C(C#N)C2CN12       2.16503    1.856250    1.217930   4.3573   68.63 -0.2661 -0.0505  0.2156  1006.4915  0.112020 -416.769062 -416.761104 -416.760159 -416.802261  28.545 -1540.215193 -1548.553533 -1556.849829 -1437.918676
49575    gdb_49576                O=CC1C2CC2C1C#C       2.00102    1.679320    1.096400   3.0198   77.89 -0.2407 -0.0270  0.2137  1123.3399  0.134382 -384.628078 -384.619637 -384.618692 -384.661766  31.520 -1748.954807 -1758.768420 -1768.250709 -1634.210394
49576    gdb_49577                O=CC1C2CC2C1C#N       2.05951    1.648230    1.098930   4.7868   72.73 -0.2561 -0.0418  0.2143  1101.0756  0.124111 -400.734578 -400.726496 -400.725551 -400.768078  29.437 -1667.180344 -1676.330053 -1685.219345 -1558.695333
49577    gdb_49578                O=CC1C2CN2C1C#C       2.15818    1.749290    1.239720   1.6121   74.19 -0.2408 -0.0317  0.2091  1032.1147  0.122562 -400.665038 -400.656788 -400.655844 -400.698266  30.495 -1623.543368 -1632.587655 -1641.477575 -1514.887675
49578    gdb_49579                O=CC1C2CN2C1C#N       2.20022    1.735590    1.239480   3.7084   68.99 -0.2607 -0.0477  0.2131  1011.0977  0.112160 -416.769219 -416.761303 -416.760358 -416.802297  28.504 -1540.313712 -1548.678407 -1556.974703 -1437.941266
49579    gdb_49580                O=CC1C2NC2C1C#C       1.98557    1.736420    1.107480   4.0534   74.94 -0.2314 -0.0238  0.2076  1098.6984  0.122806 -400.666040 -400.657726 -400.656782 -400.699556  30.793 -1624.172132 -1633.176259 -1642.066179 -1515.697161
49580    gdb_49581                O=CC1C2NC2C1C#N       2.05344    1.695840    1.109530   6.2312   69.79 -0.2473 -0.0391  0.2081  1076.7515  0.112504 -416.772400 -416.764437 -416.763493 -416.805780  28.722 -1542.309818 -1550.645020 -1558.941944 -1440.126880
49581    gdb_49582                O=CC1C2OC2C1C#C       2.01406    1.747250    1.115960   3.1232   71.12 -0.2461 -0.0319  0.2143  1076.3352  0.109976 -420.549282 -420.541076 -420.540132 -420.582719  30.004 -1563.176375 -1571.359720 -1579.656644 -1461.389395
49582    gdb_49583                O=CC1C2OC2C1C#N       2.07657    1.711200    1.117460   5.3508   66.06 -0.2623 -0.0476  0.2147  1055.0292  0.099625 -436.654410 -436.646538 -436.645594 -436.687762  27.955 -1480.540970 -1488.044722 -1495.748650 -1385.078025
49583    gdb_49584                O=CN1C2CC2C1C#C       2.11013    1.832170    1.137460   4.1640   76.46 -0.2377  0.0174  0.2551  1068.5166  0.123037 -400.689988 -400.681766 -400.680821 -400.723299  30.469 -1639.199718 -1648.261575 -1657.150868 -1530.596107
49584    gdb_49585                O=CN1C2CC2C1C#N       2.16030    1.844110    1.155730   6.4297   71.22 -0.2563 -0.0017  0.2546  1036.5402  0.112733 -416.794699 -416.786840 -416.785895 -416.827776  28.431 -1556.302641 -1564.703104 -1572.999401 -1453.929568
49585    gdb_49586                O=CC1C2CC2C1C=O       2.26235    1.659280    1.195600   4.8022   72.87 -0.2383 -0.0357  0.2026  1058.9606  0.134503 -421.806384 -421.798125 -421.797181 -421.839878  30.192 -1724.167574 -1734.094766 -1743.577682 -1609.045400
49586    gdb_49587                O=CC1C2CC2N1C=O       2.19917    1.723510    1.107340   4.0553   70.59 -0.2394 -0.0361  0.2033  1075.1238  0.123056 -437.867960 -437.859726 -437.858782 -437.901926  29.351 -1614.202897 -1623.256596 -1632.146516 -1505.754281
49587    gdb_49588                O=CC1C2CN2C1C=O       2.06546    1.970290    1.295710   2.8553   68.82 -0.2448 -0.0465  0.1983   989.1057  0.122664 -437.842396 -437.834267 -437.833323 -437.875747  29.255 -1598.161257 -1607.280845 -1616.170765 -1489.326723
49588    gdb_49589                O=CC1C2NC2C1C=O       2.19114    1.713040    1.161790   6.0803   69.74 -0.2313 -0.0309  0.2004  1054.0287  0.122826 -437.844314 -437.836139 -437.835194 -437.877805  29.502 -1599.364819 -1608.455542 -1617.344834 -1490.618137
49589    gdb_49590                O=CC1C2OC2C1C=O       2.22345    1.727460    1.178240   5.2262   66.13 -0.2432 -0.0393  0.2039  1029.1320  0.110054 -457.726956 -457.718903 -457.717959 -457.760376  28.699 -1537.992556 -1546.271282 -1554.568206 -1435.938885
49590    gdb_49591               O=CC1C2CC2C2CC12       2.85514    1.447200    1.162420   3.0907   78.37 -0.2400 -0.0152  0.2248  1093.4126  0.160644 -385.875445 -385.867902 -385.866958 -385.907740  30.010 -1903.837206 -1915.991427 -1926.660335 -1774.847711
49591    gdb_49592               O=CC1C2CC2C2CN12       2.69437    1.756450    1.390940   3.0887   74.20 -0.2276 -0.0215  0.2060   970.2147  0.148772 -401.911336 -401.903972 -401.903028 -401.943337  28.996 -1777.754960 -1789.132325 -1799.208238 -1654.958351
49592    gdb_49593               O=CC1C2CC2C2NC12       2.97658    1.458710    1.183810   3.6793   75.27 -0.2335 -0.0137  0.2198  1062.7618  0.149318 -401.921222 -401.913835 -401.912891 -401.953463  29.081 -1783.958514 -1795.321447 -1805.397359 -1661.312507
49593    gdb_49594               O=CC1C2CC2C2OC12       3.05737    1.460760    1.192660   3.2726   71.39 -0.2454 -0.0226  0.2228  1041.9259  0.136474 -421.805392 -421.798073 -421.797129 -421.837669  28.325 -1723.545085 -1734.062136 -1743.545052 -1607.659233
49594    gdb_49595               O=CC1C2CC2N2CC12       2.67255    1.737040    1.390670   2.2800   74.02 -0.2346 -0.0239  0.2107   972.4295  0.148670 -401.909844 -401.902400 -401.901456 -401.942252  29.018 -1776.818716 -1788.145881 -1798.221793 -1654.277504
49595    gdb_49596               O=CC1C2NC2C2CN12       2.82207    1.749340    1.389530   4.3901   71.18 -0.2297 -0.0181  0.2115   950.3543  0.137268 -417.954727 -417.947545 -417.946601 -417.986478  28.089 -1656.379031 -1666.981424 -1676.464340 -1539.802920
49596    gdb_49597               O=CC1C2NC2C2NC12       2.99656    1.495680    1.202970   4.3396   72.08 -0.2282 -0.0118  0.2164  1034.5212  0.137627 -417.957306 -417.950007 -417.949063 -417.989537  28.354 -1657.997377 -1668.526351 -1678.009267 -1541.722470
49597    gdb_49598               O=CC1C2NC2C2OC12       3.07628    1.499480    1.212910   4.3845   68.18 -0.2382 -0.0206  0.2175  1013.2724  0.124850 -437.841228 -437.834022 -437.833078 -437.873436  27.548 -1597.428326 -1607.127105 -1616.017025 -1487.876550
49598    gdb_49599               O=CC1C2OC2C2CN12       2.88055    1.761810    1.407200   3.3469   67.53 -0.2356 -0.0274  0.2082   927.8423  0.124495 -437.838559 -437.831483 -437.830539 -437.870258  27.293 -1595.753504 -1605.533860 -1614.423780 -1485.882326
49599    gdb_49600               O=CC1C2OC2C2OC12       3.15136    1.506020    1.223550   3.9886   64.27 -0.2505 -0.0295  0.2210   991.9014  0.112074 -457.723660 -457.716555 -457.715611 -457.755809  26.748 -1535.924286 -1544.797891 -1553.094815 -1433.073051
49600    gdb_49601               O=CN1C2CC2C2CC12       2.99195    1.537610    1.173640   4.0088   76.99 -0.2289  0.0251  0.2540  1058.8908  0.149565 -401.944396 -401.937115 -401.936171 -401.976310  28.982 -1798.500407 -1809.929856 -1820.005768 -1675.649205
49601    gdb_49602                N=C1CC2CC2N1C=O       2.94114    1.549690    1.105860   5.0030   74.41 -0.2467 -0.0225  0.2242  1075.3857  0.137914 -418.037942 -418.030393 -418.029449 -418.070166  29.003 -1708.597193 -1718.969289 -1728.452205 -1592.317893
49602    gdb_49603                N=C1NC2CC2N1C=O       2.96474    1.564490    1.114410   6.3093   72.38 -0.2334 -0.0040  0.2293  1054.7306  0.125893 -434.080234 -434.072631 -434.071687 -434.112600  28.974 -1586.531632 -1595.980663 -1604.870583 -1476.718812
49603    gdb_49604                N=C1OC2CC2C1C=O       2.32751    1.858420    1.176410   2.7496   69.34 -0.2526 -0.0282  0.2244  1019.5589  0.124459 -437.893268 -437.885670 -437.884725 -437.925856  28.576 -1630.083894 -1639.536690 -1648.425982 -1520.770572
49604    gdb_49605                N=C1OC2CC2N1C=O       2.99647    1.594570    1.122710   5.8310   68.36 -0.2487 -0.0129  0.2358  1031.4923  0.113197 -453.957584 -453.950174 -453.949230 -453.989908  27.746 -1521.838592 -1530.520179 -1538.817103 -1418.736981
49605    gdb_49606                N=CN1C2CC2CC1=O       2.89108    1.553640    1.096680   5.2447   75.67 -0.2382 -0.0144  0.2238  1087.8156  0.137338 -418.032135 -418.024305 -418.023361 -418.064941  29.431 -1704.953248 -1715.149014 -1724.631930 -1589.039158
49606    gdb_49607                N=CN1C2CC2NC1=O       2.97630    1.577380    1.117370   5.7041   72.50 -0.2342  0.0033  0.2375  1056.2956  0.126148 -434.089523 -434.081810 -434.080866 -434.122066  29.031 -1592.360563 -1601.740568 -1610.630488 -1482.658812
49607    gdb_49608                N=CN1C2CC2OC1=N       2.48764    1.796590    1.124480   1.9049   73.53 -0.2290  0.0028  0.2318  1047.8191  0.126182 -434.071081 -434.063614 -434.062670 -434.103279  28.566 -1580.788042 -1590.322414 -1599.212334 -1470.869801
49608    gdb_49609                N=CN1C2CC2OC1=O       3.03162    1.601280    1.129580   6.2591   68.17 -0.2502 -0.0093  0.2408  1032.0588  0.113605 -453.964526 -453.957083 -453.956138 -453.996936  27.626 -1526.194759 -1534.855639 -1543.151935 -1423.147114
49609    gdb_49610                O=CC1C2CC2CC1=O       2.26548    1.794350    1.138750   3.0558   72.06 -0.2459 -0.0356  0.2103  1059.1121  0.135423 -421.853330 -421.845445 -421.844501 -421.886289  29.635 -1753.626611 -1763.788492 -1773.271408 -1638.168720
49610    gdb_49611                O=CC1C2CC2NC1=O       2.26624    1.873530    1.166910   3.6141   68.66 -0.2468 -0.0276  0.2192  1022.9391  0.124969 -437.921362 -437.913710 -437.912766 -437.953903  28.840 -1647.713132 -1657.132042 -1666.021962 -1538.370316
49611    gdb_49612                O=CC1C2CC2OC1=O       2.32636    1.870470    1.180250   3.2891   64.60 -0.2647 -0.0394  0.2253  1000.9135  0.112298 -457.794816 -457.787388 -457.786443 -457.827240  27.591 -1580.575317 -1589.246236 -1597.542533 -1477.896647
49612    gdb_49613                O=CC1C2NC2CC1=O       2.61336    1.547170    1.090400   5.6085   69.55 -0.2430 -0.0364  0.2066  1077.8046  0.124110 -437.894309 -437.886489 -437.885545 -437.927517  28.900 -1630.737131 -1640.050620 -1648.940540 -1521.812864
49613    gdb_49614                O=CN1C2CC2CC1=O       2.91210    1.551970    1.098850   5.9780   70.50 -0.2489 -0.0318  0.2171  1065.8061  0.124936 -437.932045 -437.924426 -437.923482 -437.964555  28.481 -1654.416811 -1663.856429 -1672.746349 -1545.054542
49614    gdb_49615                O=CN1C2CC2NC1=O       2.99659    1.576610    1.118800   6.6507   67.48 -0.2508 -0.0125  0.2383  1034.4644  0.113798 -453.990533 -453.983026 -453.982082 -454.022819  28.054 -1542.514386 -1551.135105 -1559.432029 -1439.388929
49615    gdb_49616                O=CN1C2CC2OC1=O       3.05567    1.599550    1.131690   6.5467   63.29 -0.2702 -0.0272  0.2430  1010.2528  0.101250 -473.864339 -473.857111 -473.856166 -473.896458  26.639 -1475.597454 -1483.504695 -1491.207995 -1379.104767
49616    gdb_49617             O=CC1C2CC3(CC3)C12       3.07611    1.226110    1.050730   3.4667   81.10 -0.2340 -0.0164  0.2175  1191.2295  0.158958 -385.851764 -385.843694 -385.842750 -385.884521  31.389 -1888.977165 -1900.800690 -1911.469598 -1760.277579
49617    gdb_49618             O=CC1C2CC3(CC3)N12       2.74318    1.649200    1.339800   1.5779   77.88 -0.2397 -0.0372  0.2024  1007.8020  0.146818 -401.888078 -401.880112 -401.879168 -401.920531  30.622 -1763.160355 -1774.159961 -1784.235873 -1640.647381
49618    gdb_49619             O=CC1C2CC3(CN3)C12       2.72623    1.606650    1.313210   2.7959   77.10 -0.2386 -0.0236  0.2150  1020.9473  0.147695 -401.893909 -401.885967 -401.885022 -401.926647  30.320 -1766.819360 -1777.834026 -1787.909310 -1644.485226
49619    gdb_49620             O=CC1C2CC3(CO3)C12       3.10767    1.272190    1.081300   4.5716   73.83 -0.2412 -0.0203  0.2209  1133.6360  0.135031 -421.777888 -421.770096 -421.769152 -421.810504  29.685 -1706.286077 -1716.506316 -1725.989232 -1590.612951
49620    gdb_49621               O=CC1C2N1CC21CC1       4.27661    0.967090    0.890350   3.6713   79.13 -0.2414 -0.0262  0.2151  1324.6986  0.146883 -401.891084 -401.883045 -401.882100 -401.923901  30.645 -1765.046648 -1776.000445 -1786.075729 -1642.762086
49621    gdb_49622               O=CC1C2N1CC21CN1       4.37121    0.966240    0.888970   2.5391   75.58 -0.2396 -0.0318  0.2077  1300.5156  0.135599 -417.931551 -417.923674 -417.922730 -417.964270  29.746 -1641.835883 -1652.002156 -1661.485072 -1525.867200
49622    gdb_49623               O=CC1C2N1CC21CO1       4.50470    0.960610    0.885800   2.3325   71.50 -0.2515 -0.0349  0.2166  1284.4274  0.122803 -437.813824 -437.806050 -437.805106 -437.846500  29.010 -1580.232069 -1589.574423 -1598.464343 -1470.973967
49623    gdb_49624             O=CC1C2OC3(CC3)C12       3.35348    1.227480    1.067860   3.4520   74.19 -0.2353 -0.0203  0.2150  1146.7105  0.134339 -421.768311 -421.760428 -421.759484 -421.800971  30.122 -1700.276424 -1710.439559 -1719.922475 -1584.630907
49624    gdb_49625             O=CN1C2CC3(CC3)C12       4.79453    0.993660    0.918850   3.7397   79.72 -0.2393  0.0048  0.2441  1288.1024  0.147146 -401.902899 -401.894900 -401.893956 -401.935639  30.539 -1772.460666 -1783.439564 -1793.515476 -1650.127787
49625    gdb_49626             O=CN1C2CC3(CN3)C12       4.93583    0.997710    0.923380   3.9396   75.97 -0.2410  0.0027  0.2436  1261.7363  0.135929 -417.943822 -417.935990 -417.935046 -417.976470  29.593 -1649.536046 -1659.730557 -1669.213473 -1533.522809
49626    gdb_49627             O=CN1C2CC3(CO3)C12       5.01368    1.002160    0.925900   3.9552   72.29 -0.2463 -0.0021  0.2442  1239.7145  0.123143 -437.826516 -437.818793 -437.817849 -437.859114  28.846 -1588.196414 -1597.570771 -1606.460691 -1478.889366
49627    gdb_49628               O=CC1C2CC3C2CC13       3.36331    1.412500    1.227240   3.1096   79.38 -0.2433 -0.0218  0.2215  1056.1071  0.161562 -385.862004 -385.855046 -385.854102 -385.893780  28.176 -1895.402857 -1907.924172 -1918.593080 -1766.087685
49628    gdb_49629               O=CC1C2CC3C2CN13       3.51760    1.549580    1.339480   2.7324   74.79 -0.2388 -0.0257  0.2132   977.6756  0.149456 -401.890541 -401.883708 -401.882763 -401.921990  27.457 -1764.705910 -1776.416483 -1786.491768 -1641.562916
49629    gdb_49630               O=CC1C2CC3C2OC13       3.49958    1.545960    1.321560   1.2163   70.83 -0.2480 -0.0296  0.2184   965.1676  0.137218 -421.782905 -421.776179 -421.775235 -421.814321  26.788 -1709.434290 -1720.323454 -1729.806370 -1593.008153
49630    gdb_49631               O=CC1C2CN3C2CC13       3.56620    1.534600    1.328320   2.5563   75.04 -0.2360 -0.0279  0.2081   981.0758  0.149760 -401.896813 -401.890023 -401.889079 -401.928137  27.311 -1768.641647 -1780.379202 -1790.455114 -1645.420214
49631    gdb_49632               O=CC1C2NC3C2NC13       3.35774    1.581560    1.372320   3.7245   71.41 -0.2321 -0.0124  0.2196   951.6463  0.138537 -417.942973 -417.936251 -417.935307 -417.974466  26.725 -1649.003291 -1659.894337 -1669.377253 -1532.265281
49632    gdb_49633               O=CC1C2NC3C2OC13       3.37315    1.600410    1.392570   3.4683   67.26 -0.2428 -0.0158  0.2269   929.4179  0.125557 -437.821546 -437.814878 -437.813934 -437.853014  26.155 -1585.077694 -1595.114073 -1604.003993 -1475.061561
49633    gdb_49634               O=CC1C2OC3C2OC13       3.41333    1.632320    1.442540   2.3726   63.33 -0.2561 -0.0276  0.2284   899.3221  0.112627 -457.705017 -457.698374 -457.697430 -457.736700  25.467 -1524.225636 -1533.389150 -1541.686074 -1421.081982
49634    gdb_49635               O=CN1C2CC3C2CC13       3.31132    1.543580    1.317850   4.2591   77.61 -0.2330  0.0334  0.2664   997.7082  0.150338 -401.929738 -401.922968 -401.922024 -401.961452  27.249 -1789.302380 -1801.052486 -1811.128398 -1666.325677
49635    gdb_49636               O=CC1C2CC3CC1C23       2.92483    1.581860    1.466570   2.6435   78.13 -0.2418 -0.0205  0.2213   980.8878  0.160581 -385.856435 -385.849179 -385.848235 -385.888424  28.765 -1891.908260 -1904.242576 -1914.911484 -1762.726747
49636    gdb_49637               O=CC1C2CC3CC1N23       2.98166    1.608220    1.494610   1.3602   74.29 -0.2260 -0.0300  0.1959   953.2382  0.149182 -401.897872 -401.890718 -401.889774 -401.929866  27.847 -1769.306179 -1780.815321 -1790.891233 -1646.505177
49637    gdb_49638               O=CC1C2CC3CN1C23       3.03817    1.613480    1.475430   1.8718   74.15 -0.2178 -0.0318  0.1860   953.0524  0.148744 -401.886447 -401.879342 -401.878398 -401.918155  27.969 -1762.136888 -1773.676779 -1783.752691 -1639.156419
49638    gdb_49639               O=CC1C2CC3OC1C23       3.41923    1.382470    1.296770   3.5373   71.53 -0.2371 -0.0291  0.2081  1012.6484  0.136685 -421.777954 -421.770931 -421.769987 -421.809982  27.283 -1706.327493 -1717.030286 -1726.513202 -1590.285391
49639    gdb_49640               O=CC1C2CN3CC1C23       3.03951    1.593160    1.485340   2.7729   74.41 -0.2117 -0.0288  0.1829   953.1231  0.148979 -401.887292 -401.880191 -401.879247 -401.919159  27.820 -1762.667133 -1774.209534 -1784.285446 -1639.786439
49640    gdb_49641               O=CC1C2OC3CN1C23       3.26488    1.587390    1.454370   2.9138   67.44 -0.2277 -0.0346  0.1931   926.6187  0.124394 -437.805221 -437.798302 -437.797358 -437.837056  26.497 -1574.833609 -1584.712484 -1593.602404 -1465.047772
49641    gdb_49642               O=CN1C2CC3CC1C23       3.34442    1.498360    1.329530   4.1391   76.75 -0.2335  0.0219  0.2554  1001.4096  0.149771 -401.926578 -401.919583 -401.918638 -401.958327  27.673 -1787.319452 -1798.928368 -1809.003653 -1664.364711
49642    gdb_49643               O=CN1C2CN3CC1C23       3.48401    1.507080    1.347320   2.9645   73.02 -0.2216  0.0124  0.2340   972.9730  0.138043 -417.955278 -417.948431 -417.947487 -417.986907  26.759 -1656.724789 -1667.537397 -1677.020313 -1540.072121
49643    gdb_49644               O=CC1C2C3CC2N1C3       3.86231    1.385070    1.366260   2.0204   75.05 -0.2349 -0.0301  0.2048   995.6189  0.149393 -401.890783 -401.883898 -401.882954 -401.922426  27.436 -1764.857767 -1776.535710 -1786.611622 -1641.836510
49644    gdb_49645               O=CC1C2CC3CC2C13       3.90420    1.369250    1.281020   2.6050   78.98 -0.2423 -0.0216  0.2207  1034.3323  0.161445 -385.864335 -385.857394 -385.856450 -385.895892  28.114 -1896.865581 -1909.397563 -1920.066471 -1767.412984
49645    gdb_49646               O=CC1C2CC3CC2N13       3.65522    1.508070    1.441760   3.2510   75.25 -0.2371 -0.0298  0.2073   959.0236  0.149715 -401.898876 -401.892065 -401.891121 -401.930224  27.302 -1769.936198 -1781.660576 -1791.736488 -1646.729826
49646    gdb_49647               O=CC1C2CC3CN2C13       3.97696    1.398900    1.301810   1.7930   75.34 -0.2364 -0.0296  0.2067  1004.9793  0.149863 -401.897814 -401.890992 -401.890047 -401.929321  27.255 -1769.269783 -1780.987259 -1791.062543 -1646.163185
49647    gdb_49648               O=CC1C2CC3OC2C13       4.02650    1.383030    1.288250   2.0876   71.19 -0.2480 -0.0291  0.2188   990.1235  0.137267 -421.785087 -421.778353 -421.777409 -421.816552  26.763 -1710.803515 -1721.687658 -1731.170574 -1594.408125
49648    gdb_49649               O=CC1C2CN3CC2C13       4.04264    1.384590    1.301790   3.1279   75.29 -0.2312 -0.0279  0.2033  1006.8009  0.149773 -401.890323 -401.883519 -401.882575 -401.921717  27.298 -1764.569113 -1776.297884 -1786.373796 -1641.391607
49649    gdb_49650               O=CC1C2OC3CC2C13       4.42869    1.242370    1.193980   3.3861   72.42 -0.2368 -0.0256  0.2112  1054.8713  0.137123 -421.786183 -421.779367 -421.778423 -421.817848  26.928 -1711.491264 -1722.323952 -1731.806868 -1595.221377
49650    gdb_49651               O=CN1C2CC3CC2C13       4.27366    1.343850    1.276050   3.8694   76.86 -0.2367  0.0174  0.2541  1022.2125  0.150497 -401.930099 -401.923411 -401.922467 -401.961306  27.140 -1789.528911 -1801.330473 -1811.406385 -1666.234060
49651    gdb_49652               O=CN1C2CC3OC2C13       4.44279    1.348400    1.274780   2.3930   69.02 -0.2462  0.0081  0.2544   981.8688  0.126128 -437.849516 -437.843023 -437.842079 -437.880642  25.833 -1602.629121 -1612.775314 -1621.665234 -1492.398380
49652    gdb_49653               O=CC1C2C3CC3CN12       2.91274    1.422300    1.261790   3.2549   76.16 -0.2316 -0.0348  0.1968  1051.9718  0.148895 -401.905960 -401.898565 -401.897621 -401.938082  29.057 -1774.381471 -1785.739384 -1795.815296 -1651.660791
49653    gdb_49654               O=CC1C2C3NC3CN12       2.69912    1.762950    1.600140   4.1314   71.63 -0.2252 -0.0045  0.2207   911.1413  0.137374 -417.953698 -417.946624 -417.945680 -417.985068  28.013 -1655.733325 -1666.403488 -1675.886404 -1538.918132
49654    gdb_49655               O=CC1C2C3OC3CN12       2.71892    1.809070    1.640540   3.2401   67.55 -0.2331 -0.0166  0.2166   883.7613  0.124557 -437.837759 -437.830734 -437.829790 -437.869170  27.261 -1595.251497 -1605.063856 -1613.953776 -1485.199596
49655    gdb_49656               O=CC1C2CC3CC3C12       2.86778    1.363740    1.222830   3.5453   79.31 -0.2402 -0.0228  0.2175  1093.5587  0.160814 -385.871431 -385.863901 -385.862957 -385.903701  29.874 -1901.318385 -1913.480764 -1924.149672 -1772.313202
49656    gdb_49657               O=CC1C2CC3CC3N12       2.95684    1.401410    1.257360   3.4988   76.52 -0.2411 -0.0377  0.2033  1056.6751  0.148677 -401.902902 -401.895484 -401.894540 -401.935095  29.145 -1772.462549 -1783.806029 -1793.881941 -1649.786422
49657    gdb_49658               O=CC1C2CC3CN3C12       2.63019    1.695360    1.480740   2.1985   76.22 -0.2321 -0.0354  0.1967   964.8575  0.148925 -401.907395 -401.899889 -401.898945 -401.939659  29.042 -1775.281947 -1786.570206 -1796.646118 -1652.650373
49658    gdb_49659               O=CC1C2CC3NC3C12       2.86509    1.515760    1.324940   4.6021   75.81 -0.2250  0.0003  0.2253  1017.2221  0.149573 -401.920004 -401.912750 -401.911806 -401.952035  28.785 -1783.194208 -1794.640599 -1804.716512 -1660.416424
49659    gdb_49660               O=CC1C2CC3OC3C12       3.00176    1.428600    1.282110   4.7401   72.02 -0.2345 -0.0150  0.2196  1027.0573  0.136593 -421.804822 -421.797447 -421.796503 -421.837836  28.247 -1723.187405 -1733.669315 -1743.152231 -1607.764027
49660    gdb_49661               O=CC1C2CN3CC3C12       2.63650    1.684960    1.451740   3.1442   75.49 -0.2205 -0.0384  0.1821   971.7435  0.149088 -401.907917 -401.900398 -401.899454 -401.940320  28.943 -1775.609507 -1786.889608 -1796.965520 -1653.065156
49661    gdb_49662               O=CC1C2OC3CC3C12       2.66711    1.720080    1.434420   3.2067   73.00 -0.2382 -0.0275  0.2107   959.0830  0.136432 -421.787052 -421.779757 -421.778813 -421.819021  28.329 -1712.036570 -1722.568681 -1732.051597 -1595.957445
49662    gdb_49663               O=CN1C2CC3CC3C12       2.82496    1.515540    1.443870   3.8678   75.57 -0.2439  0.0141  0.2580   992.9414  0.149421 -401.934135 -401.926795 -401.925851 -401.966068  28.764 -1792.061538 -1803.453963 -1813.529875 -1669.222258
49663    gdb_49664               O=CN1C2CC3NC3C12       2.78913    1.661090    1.566700   5.0576   71.94 -0.2351  0.0288  0.2638   929.0824  0.138176 -417.978347 -417.971328 -417.970384 -418.009781  27.734 -1671.200794 -1681.905470 -1691.388386 -1554.425762
49664    gdb_49665               O=CN1C2CC3OC3C12       2.81037    1.702290    1.607030   4.5990   67.93 -0.2459  0.0175  0.2635   900.8378  0.125363 -437.862161 -437.855229 -437.854285 -437.893539  26.970 -1610.563972 -1620.434688 -1629.324608 -1500.491363
49665    gdb_49666               O=CN1C2CN3CC3C12       4.18152    1.195630    1.096290   2.3732   73.90 -0.2353 -0.0068  0.2285  1111.8431  0.137544 -417.973443 -417.966249 -417.965305 -418.005269  27.867 -1668.123490 -1678.718352 -1688.201268 -1551.594441
49666    gdb_49667                O=CC1C2CC=CCC12       2.53491    1.312040    1.277840   3.5746   81.23 -0.2362 -0.0170  0.2193  1115.3887  0.160744 -385.903256 -385.895317 -385.894373 -385.935922  30.562 -1921.288858 -1933.194587 -1943.863495 -1792.532169
49667    gdb_49668                O=CC1C2CC=CCN12       2.62339    1.346670    1.311960   3.2635   78.33 -0.2350 -0.0312  0.2038  1077.3401  0.148547 -401.934210 -401.926386 -401.925442 -401.966755  29.878 -1792.108601 -1803.197312 -1813.273224 -1669.653357
49668    gdb_49669                O=CC1C2CN=COC12       2.80301    1.342100    1.310980   3.2460   69.70 -0.2508 -0.0305  0.2203  1036.2436  0.125453 -437.883332 -437.875835 -437.874891 -437.915788  27.889 -1623.848965 -1633.365139 -1642.255059 -1514.452811
49669    gdb_49670                O=CN1C2CC=CCC12       2.40161    1.658840    1.498130   3.6693   77.07 -0.2450  0.0105  0.2554   987.6498  0.149360 -401.960935 -401.953231 -401.952287 -401.993237  29.385 -1808.878779 -1820.042791 -1830.118703 -1686.271050
49670    gdb_49671              N=C1OCC2C(C=O)C12       2.67521    1.365840    1.200490   4.0019   71.41 -0.2543 -0.0336  0.2207  1073.2678  0.125292 -437.897700 -437.890127 -437.889183 -437.930176  28.373 -1632.865014 -1642.333498 -1651.223418 -1523.481410
49671    gdb_49672              N=C1OCC2C(C=O)N12       2.39037    1.857320    1.637340   4.4068   67.68 -0.2562 -0.0561  0.2002   895.7844  0.113194 -453.932300 -453.924903 -453.923959 -453.964374  27.361 -1505.972654 -1514.662399 -1522.959323 -1402.714166
49672    gdb_49673                N=C1OCC2C1N2C=O       2.38931    1.793170    1.401460   5.1792   67.80 -0.2615 -0.0155  0.2460   950.9501  0.113631 -453.946402 -453.939006 -453.938062 -453.978660  27.251 -1514.821786 -1523.512158 -1531.809082 -1411.678759
49673    gdb_49674              N=CN1C2COC(=O)C12       2.35903    1.864880    1.443160   5.3119   66.86 -0.2557 -0.0118  0.2440   934.2529  0.113857 -453.948665 -453.941310 -453.940365 -453.980812  27.219 -1516.241839 -1524.957939 -1533.254236 -1413.029159
49674    gdb_49675              O=CC1C2CCC(=O)C12       2.27521    1.673850    1.521010   4.3915   72.94 -0.2384 -0.0444  0.1940   975.5773  0.136162 -421.855807 -421.847927 -421.846983 -421.888616  29.406 -1755.180951 -1765.345969 -1774.828885 -1639.628934
49675    gdb_49676              O=CC1C2CCC(=O)N12       2.26513    1.880750    1.612390   4.5190   69.61 -0.2509 -0.0546  0.1963   918.1797  0.124472 -437.900672 -437.893101 -437.892157 -437.932831  28.386 -1634.729971 -1644.199709 -1653.089629 -1525.147447
49676    gdb_49677              O=CC1C2CNC(=O)C12       2.35176    1.682940    1.544420   4.4000   69.43 -0.2421 -0.0386  0.2035   948.5999  0.125614 -437.922991 -437.915304 -437.914360 -437.955536  28.582 -1648.735344 -1658.132292 -1667.022212 -1539.395039
49677    gdb_49678              O=CC1C2CNC(=O)N12       2.34200    1.868020    1.631250   4.8839   66.19 -0.2526 -0.0549  0.1978   895.4539  0.113733 -453.962174 -453.954725 -453.953781 -453.994264  27.586 -1524.718858 -1533.375972 -1541.672896 -1421.470410
49678    gdb_49679              O=CC1C2COC(=O)C12       2.68706    1.371880    1.202450   4.6330   66.11 -0.2611 -0.0415  0.2195  1052.8696  0.113139 -457.798617 -457.791203 -457.790259 -457.830997  27.399 -1582.960478 -1591.640183 -1599.937107 -1480.254198
49679    gdb_49680              O=CC1C2COC(=O)N12       2.41258    1.875960    1.634730   5.9389   62.50 -0.2757 -0.0628  0.2128   877.1674  0.101088 -473.836048 -473.828796 -473.827851 -473.868088  26.352 -1457.844597 -1465.736777 -1473.440078 -1361.302337
49680    gdb_49681                O=CC1C2N1CCC2=O       2.39063    1.595680    1.524000   2.2025   69.99 -0.2484 -0.0564  0.1920   963.2757  0.124117 -437.886522 -437.878759 -437.877814 -437.919561  28.631 -1625.850719 -1635.199975 -1644.089268 -1516.820402
49681    gdb_49682              O=CC1C2NCC(=O)C12       2.60391    1.335640    1.163130   4.3575   70.36 -0.2303 -0.0398  0.1906  1092.4763  0.124383 -437.888240 -437.880357 -437.879413 -437.921242  29.191 -1626.928779 -1636.202735 -1645.092655 -1517.875245
49682    gdb_49683              O=CC1C2OCC(=O)C12       2.66353    1.341140    1.169560   2.9217   67.17 -0.2545 -0.0488  0.2057  1072.0348  0.111482 -457.766483 -457.758741 -457.757797 -457.799418  28.179 -1562.796104 -1571.269986 -1579.566910 -1460.438091
49683    gdb_49684              O=CN1C2CCC(=O)C12       2.27961    1.739530    1.381790   4.9969   69.62 -0.2475 -0.0353  0.2122   980.8256  0.124764 -437.907187 -437.899558 -437.898613 -437.939676  28.357 -1638.818192 -1648.251535 -1657.140827 -1529.442746
49684    gdb_49685              O=CN1C2CNC(=O)C12       3.13280    1.311610    0.995250   5.9169   68.17 -0.2462 -0.0131  0.2331  1132.5895  0.113682 -453.973158 -453.965526 -453.964582 -454.005778  27.905 -1531.611417 -1540.153697 -1548.450621 -1428.695548
49685    gdb_49686              O=CN1C2COC(=O)C12       2.38568    1.829190    1.413070   6.0163   62.54 -0.2669 -0.0266  0.2402   927.5824  0.101426 -473.845986 -473.838730 -473.837786 -473.878191  26.314 -1464.080781 -1471.970452 -1479.674380 -1367.642060
49686    gdb_49687                N=CN1C2CCC12C#N       2.09257    1.774270    1.079450   2.7381   78.17 -0.2478 -0.0157  0.2321  1105.5944  0.124889 -396.894887 -396.886883 -396.885939 -396.927664  29.710 -1606.900574 -1616.098601 -1624.988521 -1497.601684
49687    gdb_49688                O=CC1C2CCC12C#C       2.36449    1.338170    0.999790   3.2105   82.48 -0.2363 -0.0308  0.2055  1203.8465  0.134355 -384.635893 -384.627436 -384.626492 -384.669132  31.934 -1753.858790 -1763.662363 -1773.145279 -1638.832625
49688    gdb_49689                O=CC1C2CCC12C#N       2.92125    1.322370    1.128060   2.9609   75.85 -0.2603 -0.0523  0.2080  1095.1825  0.124275 -400.743392 -400.735318 -400.734374 -400.776364  29.592 -1672.711208 -1681.865937 -1690.755857 -1563.894873
49689    gdb_49690                O=CC1C2CNC12C#N       2.55919    1.308680    1.013460   4.4372   72.74 -0.2431 -0.0428  0.2003  1153.4131  0.112621 -416.772390 -416.764398 -416.763454 -416.805428  29.133 -1542.303543 -1550.620547 -1558.917471 -1439.905997
49690    gdb_49691                O=CC1C2COC12C#C       2.57257    1.324850    1.022330   3.2921   75.32 -0.2372 -0.0333  0.2039  1154.7088  0.110139 -420.548467 -420.540281 -420.539337 -420.581530  30.290 -1562.664955 -1570.860850 -1579.157774 -1460.643287
49691    gdb_49692                O=CC1C2NCC12C#N       2.40363    1.357770    1.006620   4.6148   72.76 -0.2439 -0.0442  0.1997  1153.7942  0.112725 -416.774093 -416.766091 -416.765146 -416.807164  29.117 -1543.372191 -1551.682920 -1559.979216 -1440.995352
49692    gdb_49693                O=CC1C2OCC12C#C       2.42815    1.355030    1.003520   2.9590   75.05 -0.2394 -0.0361  0.2034  1162.5361  0.110181 -420.549045 -420.540832 -420.539888 -420.582151  30.328 -1563.027655 -1571.206607 -1579.503531 -1461.032970
49693    gdb_49694                O=CC1N2CCC12C#C       3.15479    1.304980    1.129310   1.5955   79.22 -0.2449 -0.0476  0.1973  1098.1096  0.122575 -400.670319 -400.662033 -400.661089 -400.703245  30.946 -1626.857243 -1635.878940 -1644.768860 -1518.012042
49694    gdb_49695                O=CC1N2CCC12C#N       3.15071    1.314090    1.136460   2.3621   72.68 -0.2721 -0.0661  0.2060  1070.2270  0.112319 -416.773789 -416.765861 -416.764917 -416.806562  28.845 -1543.181428 -1551.538593 -1559.835517 -1440.617592
49695    gdb_49696                O=CN1C2CCC12C#C       2.06108    1.727680    1.048300   3.4137   79.28 -0.2386 -0.0085  0.2301  1128.9027  0.122680 -400.688319 -400.680026 -400.679082 -400.721339  30.944 -1638.152405 -1647.169709 -1656.059629 -1529.366190
49696    gdb_49697                O=CN1C2CCC12C#N       2.09151    1.720250    1.054030   4.2277   73.57 -0.2640 -0.0286  0.2354  1104.2609  0.112342 -416.790977 -416.783031 -416.782087 -416.823846  28.884 -1553.967053 -1562.312922 -1570.609846 -1451.463458
49697    gdb_49698                O=CC1C2CCC12C=O       2.57249    1.225440    0.987510   3.0540   76.24 -0.2539 -0.0481  0.2059  1211.4046  0.134698 -421.816768 -421.808425 -421.807481 -421.850205  30.536 -1730.683627 -1740.558109 -1750.041025 -1615.525686
49698    gdb_49699        O=C[C-]1C2C[NH2+]C12C=O       2.27327    1.168870    0.884170   1.0735   78.72 -0.2407 -0.1111  0.1296  1305.7728  0.121499 -437.834102 -437.824189 -437.823245 -437.871120  32.724 -1592.956697 -1600.956809 -1609.846729 -1486.423239
49699    gdb_49700        O=C[C-]1C2[NH2+]CC12C=O       2.24924    1.149450    0.871790   1.8933   75.45 -0.2476 -0.0905  0.1571  1319.7311  0.120630 -437.835711 -437.825921 -437.824976 -437.871290  33.488 -1593.966359 -1602.043655 -1610.932947 -1486.529915
49700    gdb_49701                O=CC1N2CCC12C=O       3.11297    1.255210    1.137530   1.5407   72.75 -0.2566 -0.0645  0.1921  1098.0542  0.122695 -437.850069 -437.841817 -437.840873 -437.883363  29.740 -1602.976133 -1612.018538 -1620.908458 -1494.105832
49701    gdb_49702                O=CN1C2CCC12C=O       3.27207    1.215930    1.045100   1.1788   72.13 -0.2639 -0.0476  0.2162  1138.9084  0.123046 -437.870691 -437.862519 -437.861575 -437.903829  29.537 -1615.916624 -1625.009229 -1633.899149 -1506.948431
49702    gdb_49703                O=CC1C2CCC1C2=O       3.42951    1.370850    1.251280   1.1340   73.35 -0.2445 -0.0438  0.2007  1023.5472  0.136735 -421.835782 -421.828100 -421.827156 -421.868894  28.739 -1742.615083 -1752.904348 -1762.387264 -1627.253201
49703    gdb_49704        O=C[C-]1C2C[NH2+]C1C2=O       2.42525    1.359170    1.013170   0.7647   74.28 -0.2462 -0.1010  0.1452  1166.7292  0.123131 -437.880988 -437.871908 -437.870963 -437.915716  31.503 -1622.378084 -1630.900911 -1639.790204 -1514.407630
49704    gdb_49705                O=CN1C2CCC1C2=O       3.18375    1.360060    1.248740   2.8189   70.11 -0.2573 -0.0293  0.2280  1029.4415  0.125196 -437.892754 -437.885338 -437.884393 -437.925005  27.903 -1629.761355 -1639.328357 -1648.217649 -1520.236561
49705    gdb_49706                O=CC1C2CCC1C=C2       3.08967    1.483460    1.463610   2.3169   78.47 -0.2384 -0.0256  0.2129   990.3892  0.161418 -385.907623 -385.900311 -385.899367 -385.939421  29.244 -1924.029190 -1936.328367 -1946.997275 -1794.727823
49706    gdb_49707                O=CC1C2COC1C=C2       3.26779    1.501680    1.491760   2.7266   71.33 -0.2448 -0.0291  0.2157   947.0341  0.137142 -421.825055 -421.817946 -421.817002 -421.856749  27.823 -1735.883794 -1746.532622 -1756.015538 -1619.632104
49707    gdb_49708                O=CN1C2CCC1C=C2       3.00701    1.486950    1.443880   4.0568   76.63 -0.2384  0.0014  0.2398   991.1566  0.150456 -401.971625 -401.964496 -401.963552 -402.003489  28.291 -1815.586850 -1827.111680 -1837.187592 -1692.704272
49708    gdb_49709                 O=CC1C2CCC1CC2       2.88004    1.428610    1.408350   2.4943   80.92 -0.2473 -0.0210  0.2263  1053.1004  0.185651 -387.125644 -387.117965 -387.117021 -387.157922  30.506 -2060.496710 -2074.342696 -2086.197596 -1918.125586
49709    gdb_49710                 O=CC1C2CCC1OC2       3.00340    1.470060    1.432930   2.2894   74.22 -0.2450 -0.0301  0.2149  1000.3517  0.161490 -423.045001 -423.037541 -423.036597 -423.077212  29.053 -1873.559269 -1885.764946 -1896.433854 -1744.261039
49710    gdb_49711                 O=CC1C2COC1CO2       3.16403    1.487990    1.459680   2.3806   67.33 -0.2525 -0.0337  0.2188   957.5767  0.137197 -458.962741 -458.955497 -458.954553 -458.994803  27.623 -1685.607146 -1696.170632 -1705.653548 -1569.330356
49711    gdb_49712                 O=CC1C2COC1OC2       3.18118    1.481020    1.456220   2.1790   66.94 -0.2534 -0.0338  0.2196   958.2673  0.137577 -458.971015 -458.963859 -458.962914 -459.002915  27.383 -1690.799155 -1701.417862 -1710.900151 -1574.420709
49712    gdb_49713                 O=CN1C2CCC1CC2       2.73956    1.431540    1.376640   4.0592   79.28 -0.2376  0.0328  0.2703  1060.3492  0.174769 -403.194006 -403.186443 -403.185499 -403.226635  29.601 -1954.790309 -1967.819906 -1979.081810 -1819.016814
49713    gdb_49714                N=C1C2CCC2N1C=O       2.95976    1.455870    1.107480   4.7297   75.67 -0.2541 -0.0260  0.2281  1095.5652  0.137206 -418.013024 -418.005212 -418.004268 -418.045814  29.041 -1692.960924 -1703.167985 -1712.650901 -1577.036794
49714    gdb_49715                N=C1C2NCC2N1C=O       3.03163    1.458120    1.104930   5.4813   72.40 -0.2407 -0.0278  0.2129  1076.1631  0.125668 -434.045690 -434.037990 -434.037046 -434.078296  28.507 -1564.854961 -1574.243123 -1583.133043 -1455.192743
49715    gdb_49716                N=C1C2OCC2N1C=O       3.10359    1.455090    1.110990   4.7378   68.82 -0.2581 -0.0393  0.2188  1054.0394  0.113174 -453.925694 -453.918168 -453.917224 -453.958228  27.377 -1501.827330 -1510.436126 -1518.733050 -1398.857496
49716    gdb_49717                N=CN1C2CCC2C1=O       2.86787    1.469550    1.105590   5.3278   76.76 -0.2453 -0.0205  0.2248  1104.9498  0.137072 -418.011702 -418.003765 -418.002821 -418.044732  29.227 -1692.131357 -1702.259980 -1711.742896 -1576.357829
49717    gdb_49718                N=CN1C2CNC2C1=N       3.01473    1.463550    1.109280   5.1509   77.54 -0.2309 -0.0118  0.2191  1095.0111  0.138123 -414.146982 -414.139138 -414.138193 -414.179642  29.457 -1616.145664 -1626.332018 -1635.814307 -1499.779768
49718    gdb_49719                N=CN1C2COC2C1=N       3.07978    1.463840    1.118300   5.1677   73.82 -0.2400 -0.0228  0.2172  1071.2811  0.125628 -434.027608 -434.019937 -434.018993 -434.060200  28.332 -1553.508344 -1562.914703 -1571.804623 -1443.837341
49719    gdb_49720                N=CN1C2COC2C1=O       3.01407    1.465570    1.110020   5.7104   69.70 -0.2470 -0.0352  0.2118  1063.4662  0.113089 -453.923553 -453.915916 -453.914971 -453.956289  27.557 -1500.483833 -1509.022976 -1517.319272 -1397.640756
49720    gdb_49721                O=CC1C2CCC2C1=O       2.19692    1.745550    1.177260   2.5336   73.48 -0.2451 -0.0369  0.2082  1060.1398  0.135004 -421.824013 -421.815955 -421.815011 -421.857433  29.601 -1735.229930 -1745.283252 -1754.766168 -1620.061321
49721    gdb_49722                O=CC1C2CCN2C1=O       2.39296    1.726240    1.224140   2.2788   69.86 -0.2485 -0.0420  0.2065  1017.9983  0.124178 -437.878163 -437.870403 -437.869459 -437.910985  28.332 -1620.605371 -1629.956510 -1638.846430 -1511.438885
49722    gdb_49723        O=C[C-]1C2C[NH2+]C2C1=O       2.79184    1.370800    1.039790  11.8534   78.99 -0.1846 -0.0234  0.1612  1131.8300  0.125017 -437.823164 -437.815332 -437.814387 -437.856098  28.844 -1586.093003 -1595.398962 -1604.288254 -1476.996799
49723    gdb_49724                O=CN1C2CCC2C1=O       2.88444    1.463040    1.101320   5.9030   71.44 -0.2552 -0.0377  0.2175  1086.0858  0.124673 -437.910227 -437.902465 -437.901521 -437.943095  28.283 -1640.725819 -1650.075704 -1658.965624 -1531.588199
49724    gdb_49725                O=CN1C2COC2C1=O       3.03506    1.458230    1.105400   5.7216   64.50 -0.2569 -0.0526  0.2043  1044.7174  0.100652 -473.821424 -473.813948 -473.813004 -473.854025  26.631 -1448.667905 -1456.419524 -1464.123452 -1352.477678
49725    gdb_49726                O=CC1C2C=CCCN12       3.05051    1.241520    1.167030   3.3966   79.22 -0.2326 -0.0324  0.2002  1127.9516  0.148669 -401.932108 -401.924300 -401.923356 -401.964763  29.863 -1790.789577 -1801.888328 -1811.964240 -1668.403359
49726    gdb_49727                O=CC1C2CCC=CC12       2.93383    1.207060    1.138380   3.5688   82.07 -0.2313 -0.0188  0.2125  1167.5771  0.160885 -385.900914 -385.893008 -385.892064 -385.933623  30.578 -1919.819232 -1931.745668 -1942.414576 -1791.089526
49727    gdb_49728                O=CC1C2COC=NC12       2.74851    1.354660    1.348200   3.7822   70.07 -0.2430 -0.0312  0.2119  1026.5411  0.125515 -437.884536 -437.876938 -437.875994 -437.917163  27.944 -1624.604486 -1634.057281 -1642.947201 -1515.315636
49728    gdb_49729                O=CC1C2OCC=CC12       3.03008    1.264460    1.199160   4.1544   75.23 -0.2350 -0.0186  0.2164  1097.9763  0.136303 -421.816955 -421.809223 -421.808279 -421.849537  29.214 -1730.800971 -1741.058861 -1750.541777 -1615.106510
49729    gdb_49730                O=CN1C2CCC=CC12       2.40588    1.638070    1.507050   3.7717   77.47 -0.2408 -0.0002  0.2406   988.9207  0.149458 -401.958281 -401.950672 -401.949728 -401.990377  29.366 -1807.213370 -1818.436996 -1828.512908 -1684.476374
49730    gdb_49731                 O=CC1C2CCCCC12       2.30159    1.516590    1.461110   2.4796   82.65 -0.2427 -0.0220  0.2206  1069.1362  0.185017 -387.107512 -387.099325 -387.098381 -387.140180  31.904 -2049.118717 -2062.645928 -2074.500828 -1906.992321
49731    gdb_49732                 O=CC1C2CCCCN12       2.38649    1.559250    1.485260   1.5227   80.21 -0.2266 -0.0331  0.1934  1034.7048  0.172896 -403.140301 -403.132281 -403.131337 -403.172726  31.145 -1921.089938 -1933.832763 -1945.094667 -1785.188431
49732    gdb_49733                 O=CC1C2CCCOC12       2.77938    1.229350    1.163650   4.0448   76.61 -0.2379 -0.0193  0.2186  1155.6542  0.160457 -423.019823 -423.011751 -423.010807 -423.052856  30.655 -1857.759847 -1869.581489 -1880.250397 -1728.977430
49733    gdb_49734                 O=CC1C2CCOCC12       2.66128    1.277170    1.239040   4.1329   76.04 -0.2349 -0.0175  0.2174  1122.8882  0.161113 -423.025601 -423.017742 -423.016797 -423.058153  30.273 -1861.385594 -1873.340896 -1884.009176 -1732.301345
49734    gdb_49735                 O=CC1C2COCCN12       2.73814    1.317170    1.273040   3.4568   73.19 -0.2359 -0.0321  0.2038  1083.6468  0.148882 -439.055717 -439.047958 -439.047014 -439.088203  29.554 -1731.679484 -1742.808356 -1752.884268 -1608.931193
49735    gdb_49736                 O=CC1C2COCOC12       2.81221    1.310060    1.269050   4.3420   69.11 -0.2393 -0.0187  0.2206  1067.9635  0.136972 -458.948736 -458.941128 -458.940184 -458.981153  28.686 -1676.818882 -1687.153955 -1696.636871 -1560.764858
49736    gdb_49737                 O=CC1C2OCCOC12       2.88882    1.280220    1.216220   4.0881   70.14 -0.2415 -0.0192  0.2223  1089.8223  0.136140 -458.935753 -458.927942 -458.926998 -458.968576  29.125 -1668.671933 -1678.879622 -1688.362538 -1552.872677
49737    gdb_49738                 O=CN1C2CCCCC12       2.38350    1.496680    1.373700   3.6928   78.97 -0.2455  0.0113  0.2568  1070.8495  0.173566 -403.165204 -403.157236 -403.156291 -403.197741  30.820 -1936.716795 -1949.492250 -1960.753527 -1800.885569
49738    gdb_49739                 O=CN1C2CCOCC12       2.58093    1.574180    1.392090   4.4544   72.35 -0.2472  0.0095  0.2567  1009.3553  0.149449 -439.080731 -439.073005 -439.072061 -439.113141  29.194 -1747.375994 -1758.525574 -1768.601486 -1624.580013
49739    gdb_49740              O=CC1C=C2CC3C1C23       4.07372    1.238880    1.165690   3.0010   80.00 -0.2256 -0.0546  0.1710  1075.5775  0.135722 -384.590300 -384.583123 -384.582179 -384.622361  28.156 -1725.248772 -1735.855556 -1745.338472 -1609.483401
49740    gdb_49741              O=CC1C=C2CC3C2N13       3.73068    1.416590    1.301510   2.1342   75.37 -0.2221 -0.0566  0.1655   986.5365  0.123466 -400.621913 -400.614874 -400.613930 -400.653630  27.495 -1596.482042 -1606.286243 -1615.176163 -1486.878183
49741    gdb_49742              O=CC1C=C2CN3C1C23       3.75812    1.392090    1.284830   2.1093   76.00 -0.2211 -0.0471  0.1741   993.9337  0.123862 -400.624130 -400.617110 -400.616166 -400.655885  27.338 -1597.873230 -1607.689353 -1616.579273 -1488.293216
49742    gdb_49743              O=CC1N=C2CC3C1N23       3.73576    1.440920    1.339280   1.3193   70.44 -0.2493 -0.0637  0.1857   959.4344  0.112471 -416.705384 -416.698511 -416.697567 -416.737177  26.205 -1500.256675 -1509.275862 -1517.572786 -1397.077880
49743    gdb_49744              O=CC1N=C2NC3C1C23       3.74594    1.416880    1.314210   3.9131   71.70 -0.2367 -0.0704  0.1663   968.7324  0.111500 -416.666407 -416.659428 -416.658483 -416.698252  26.980 -1475.798257 -1484.750927 -1493.047224 -1372.652092
49744    gdb_49745              O=CC1N=C2OC3C1C23       3.70238    1.452550    1.345950   3.4171   67.16 -0.2306 -0.0772  0.1534   938.6701  0.098529 -436.543880 -436.536908 -436.535964 -436.575767  26.573 -1411.182400 -1419.250910 -1426.954838 -1314.800155
49745    gdb_49746              O=CN1C=C2CC3C1C23       4.51656    1.301020    1.162220   3.6627   81.54 -0.1998 -0.0557  0.1442  1044.2181  0.125124 -400.662102 -400.655306 -400.654361 -400.693360  26.965 -1621.701002 -1631.657687 -1640.546979 -1511.809116
49746    gdb_49747              N=C1N(C=O)C=CC1=O       3.63713    1.317980    0.967420   1.2794   70.30 -0.2632 -0.1026  0.1605  1101.9200  0.090313 -452.804882 -452.797547 -452.796602 -452.836988  26.707 -1426.359332 -1433.310877 -1440.421182 -1336.491886
49747    gdb_49748              N=CN1C=CC(=O)C1=N       3.63067    1.323820    0.970100   2.0882   75.91 -0.2430 -0.0928  0.1502  1122.3097  0.102790 -432.908807 -432.901323 -432.900379 -432.940995  27.662 -1479.302267 -1487.048865 -1494.752793 -1382.748712
49748    gdb_49749              N=CN1C=CC(=O)C1=O       3.60993    1.326470    0.970030   3.5913   70.51 -0.2566 -0.1059  0.1507  1108.4837  0.090052 -452.797078 -452.789628 -452.788684 -452.829316  27.088 -1421.462252 -1428.341633 -1435.452565 -1331.677637
49749    gdb_49750              O=CC1C=CC(=O)C1=O       2.96743    1.373260    1.044220   3.6999   66.60 -0.2467 -0.1065  0.1403  1077.1535  0.087779 -456.602922 -456.595156 -456.594212 -456.636114  27.368 -1460.502725 -1467.184440 -1474.295372 -1371.676943
49750    gdb_49751            C1=CN(C(=O)C1=O)C=O       3.61859    1.318640    0.966460   2.5704   65.12 -0.2645 -0.1164  0.1481  1089.1586  0.077524 -472.692100 -472.684784 -472.683840 -472.724282  26.167 -1367.858551 -1373.933466 -1380.451402 -1284.776359
49751    gdb_49752                O=CC1C=CC2CC1C2       3.41820    1.285990    1.138460   3.0041   80.71 -0.2372 -0.0300  0.2071  1117.2966  0.161055 -385.892610 -385.885085 -385.884141 -385.925159  29.620 -1914.608398 -1926.773915 -1937.442823 -1785.778290
49752    gdb_49753                O=CC1C=CC2CC1O2       3.52042    1.334370    1.178940   3.3079   73.19 -0.2361 -0.0387  0.1974  1060.4970  0.136884 -421.813362 -421.806064 -421.805120 -421.845566  28.220 -1728.546332 -1739.076560 -1748.559476 -1612.614671
49753    gdb_49754                O=CC1C=CC2CN1C2       3.40612    1.411670    1.224580   2.7779   76.26 -0.2263 -0.0256  0.2006  1045.3500  0.148948 -401.920282 -401.912937 -401.911993 -401.952387  28.832 -1783.368655 -1794.757944 -1804.833856 -1660.637308
49754    gdb_49755                O=CN1C=CC2CC1C2       3.67670    1.347960    1.161270   3.8477   80.16 -0.2129 -0.0078  0.2051  1077.3189  0.150782 -401.969322 -401.962328 -401.961384 -402.000693  28.341 -1814.141697 -1825.751241 -1835.827153 -1690.949757
49755    gdb_49756                O=CN1C=NC2CC1C2       3.73693    1.371460    1.185150   4.0504   75.34 -0.2460 -0.0277  0.2183  1046.6238  0.139192 -418.026617 -418.019736 -418.018792 -418.057960  27.274 -1701.490654 -1712.281926 -1721.764842 -1584.658518
49756    gdb_49757                O=CC1C=CC2CCC12       3.21814    1.290920    1.042450   2.9874   81.07 -0.2399 -0.0243  0.2156  1166.0503  0.160440 -385.896748 -385.888909 -385.887965 -385.929747  30.029 -1917.205030 -1929.173509 -1939.842417 -1788.657301
49757    gdb_49758                O=CC1C=CC2CCN12       3.22068    1.425910    1.155860   2.2018   76.60 -0.2242 -0.0273  0.1969  1076.6194  0.148361 -401.932730 -401.925077 -401.924133 -401.965275  29.119 -1791.179887 -1802.375903 -1812.451815 -1668.724644
49758    gdb_49759                O=CC1C=CC2COC12       2.93158    1.538080    1.236630   3.4543   73.06 -0.2429 -0.0163  0.2267  1026.9028  0.136486 -421.821066 -421.813513 -421.812569 -421.853733  28.178 -1733.380661 -1743.750875 -1753.233791 -1617.739537
49759    gdb_49760                O=CC1C=CC2OCC12       2.89587    1.582270    1.169210   2.9986   72.49 -0.2459 -0.0324  0.2135  1035.6067  0.136525 -421.818488 -421.811010 -421.810066 -421.850781  28.235 -1731.762943 -1742.180220 -1751.663136 -1615.887131
49760    gdb_49761                O=CN1C=CC2CCC12       3.71182    1.273800    1.045570   3.9028   80.72 -0.2115 -0.0038  0.2077  1145.9922  0.149675 -401.974486 -401.966920 -401.965976 -402.006983  28.987 -1817.382153 -1828.632762 -1838.708674 -1694.896789
49761    gdb_49762                O=CN1C=CC2OCC12       3.82104    1.290750    1.055910   2.4067   72.99 -0.2265 -0.0188  0.2077  1096.2344  0.125857 -437.893563 -437.886287 -437.885343 -437.925802  27.240 -1630.269010 -1639.923863 -1648.813783 -1520.736686
49762    gdb_49763                O=CN1C=NC2CCC12       3.62365    1.325100    1.073620   3.7063   75.54 -0.2414 -0.0234  0.2180  1108.0995  0.138236 -418.034806 -418.027363 -418.026419 -418.067352  27.857 -1706.629325 -1717.067937 -1726.550853 -1590.552082
49763    gdb_49764                O=CC1C=CC=CC=C1       2.60712    1.404240    1.197810   2.7655   83.33 -0.2140 -0.0580  0.1560  1092.3042  0.137003 -384.711834 -384.703931 -384.702986 -384.744815  29.699 -1801.512451 -1811.663664 -1821.145952 -1686.324388
49764    gdb_49765              C1=CC=CN(C=C1)C=O       3.41594    1.314040    0.998870   3.3376   83.44 -0.2000 -0.0590  0.1409  1146.4105  0.125941 -400.783721 -400.776140 -400.775195 -400.816105  28.758 -1698.018019 -1707.482109 -1716.371402 -1588.832708
49765    gdb_49766                O=CC1C=CCC11CC1       2.18278    1.657610    1.098720   2.9505   81.14 -0.2349 -0.0255  0.2094  1135.5592  0.159144 -385.896184 -385.887882 -385.886937 -385.929908  31.439 -1916.851115 -1928.529057 -1939.197338 -1788.758330
49766    gdb_49767                O=CC1C=CCC11CN1       2.20374    1.681070    1.104700   1.8600   78.16 -0.2391 -0.0300  0.2091  1109.6567  0.147949 -401.938499 -401.930374 -401.929430 -401.971962  30.529 -1794.799987 -1805.699818 -1815.775730 -1672.920796
49767    gdb_49768                O=CC1C=CCC11CO1       2.24281    1.659410    1.098120   3.0437   74.34 -0.2454 -0.0328  0.2126  1099.3467  0.134919 -421.821132 -421.813043 -421.812098 -421.854744  29.921 -1733.422076 -1743.455945 -1752.938234 -1618.373949
49768    gdb_49769                O=CC1N=COC11CC1       2.26999    1.879110    1.178430   1.7726   69.11 -0.2396 -0.0350  0.2046  1024.4423  0.123607 -437.886360 -437.878470 -437.877525 -437.919707  28.927 -1625.749062 -1635.018625 -1643.907918 -1516.912019
49769    gdb_49770                C1CC12CC=CN2C=O       2.41656    1.668900    1.079350   3.8994   80.89 -0.2066 -0.0024  0.2042  1114.8015  0.148408 -401.967605 -401.959685 -401.958741 -402.000410  30.460 -1813.064264 -1824.092734 -1834.168646 -1690.772172
49770    gdb_49771                C1CC12CN=CN2C=O       2.42112    1.680310    1.085210   3.7946   76.07 -0.2357 -0.0234  0.2122  1093.6595  0.136977 -418.026761 -418.018938 -418.017994 -418.059488  29.353 -1701.581015 -1711.781174 -1721.264090 -1585.617352
49771    gdb_49772                 N=CN1C=NCC1C#C       2.16501    1.632720    0.994610   3.4324   80.01 -0.2275 -0.0131  0.2143  1157.9525  0.124898 -396.904237 -396.895763 -396.894819 -396.938219  30.505 -1612.767783 -1621.670881 -1630.560801 -1504.225042
49772    gdb_49773                 N=CN1C=NCC1C#N       2.19553    1.627260    1.002750   2.7693   74.74 -0.2454 -0.0287  0.2167  1131.1808  0.114435 -413.008574 -413.000424 -412.999480 -413.042473  28.523 -1529.636019 -1537.853249 -1546.150173 -1427.418568
49773    gdb_49774                 O=CC1C=CCC1C#C       1.90467    1.788980    1.012460   3.0110   79.92 -0.2391 -0.0305  0.2086  1156.6901  0.134674 -384.672961 -384.664374 -384.663430 -384.706803  31.685 -1777.119293 -1786.841290 -1796.324206 -1662.471516
49774    gdb_49775                 O=CC1C=CCC1C#N       1.88622    1.810320    1.012080   5.1535   74.88 -0.2542 -0.0454  0.2087  1135.7646  0.124392 -400.779559 -400.771315 -400.770371 -400.813272  29.621 -1695.406326 -1704.454379 -1713.344299 -1587.054975
49775    gdb_49776                 O=CC1N=CNC1C#C       2.12925    1.734870    1.090600   4.2399   71.53 -0.2401 -0.0273  0.2128  1075.9170  0.111913 -416.780268 -416.771888 -416.770944 -416.814214  30.080 -1547.247059 -1555.320590 -1563.617514 -1445.419291
49776    gdb_49777                 O=CC1N=CNC1C#N       2.27746    1.814460    1.149400   4.5465   66.44 -0.2542 -0.0429  0.2113  1013.3863  0.101484 -432.885134 -432.877211 -432.876266 -432.918286  27.994 -1464.447246 -1471.918368 -1479.621669 -1368.498610
49777    gdb_49778                 O=CC1N=COC1C#C       2.11807    1.792520    1.073200   2.6067   67.98 -0.2540 -0.0362  0.2177  1062.0933  0.099360 -436.658369 -436.650169 -436.649225 -436.692360  28.942 -1483.025278 -1490.323207 -1498.027135 -1387.963312
49778    gdb_49779                 O=CC1N=COC1C#N       2.33144    1.808250    1.134170   4.3744   62.51 -0.2713 -0.0522  0.2190  1002.1124  0.088731 -452.759917 -452.752058 -452.751114 -452.793482  26.973 -1398.143390 -1404.766120 -1411.877052 -1309.191479
49779    gdb_49780                 O=CN1C=CCC1C#C       2.14477    1.635020    0.981360   3.7408   79.47 -0.2172 -0.0064  0.2108  1161.8959  0.123938 -400.744306 -400.735935 -400.734991 -400.778058  30.618 -1673.284751 -1682.253110 -1691.143030 -1564.957873
49780    gdb_49781                 O=CN1C=CCC1C#N       2.21702    1.589690    1.011580   4.4075   74.09 -0.2348 -0.0227  0.2121  1127.8598  0.113452 -416.848560 -416.840471 -416.839527 -416.882666  28.634 -1590.100903 -1598.357039 -1606.653963 -1488.373537
49781    gdb_49782                 O=CN1C=NCC1C#C       2.18123    1.623280    0.999490   3.4366   74.53 -0.2520 -0.0273  0.2247  1134.6728  0.112600 -416.803729 -416.795476 -416.794532 -416.837466  29.445 -1561.969047 -1570.122272 -1578.419196 -1460.010130
49782    gdb_49783                 O=CN1C=NCC1C#N       2.21794    1.611960    1.006650   3.1011   69.45 -0.2709 -0.0437  0.2273  1109.1298  0.102133 -432.906872 -432.898959 -432.898015 -432.940393  27.483 -1478.088037 -1485.565434 -1493.269362 -1382.370952
49783    gdb_49784                O=CC1C=CCC2CC12       3.14400    1.285290    1.017980   3.0936   81.22 -0.2363 -0.0230  0.2133  1183.0514  0.160381 -385.900390 -385.892350 -385.891406 -385.933780  30.685 -1919.490418 -1931.332767 -1942.001676 -1791.188045
49784    gdb_49785                O=CC1C=CCC2CN12       3.15063    1.401840    1.093150   2.6812   77.03 -0.2377 -0.0252  0.2125  1109.3941  0.148154 -401.935445 -401.927633 -401.926688 -401.968107  29.866 -1792.883574 -1803.979816 -1814.055100 -1670.501749
49785    gdb_49786                O=CC1C=CCC2NC12       3.16072    1.322730    1.035040   3.6268   78.05 -0.2281 -0.0243  0.2038  1151.5188  0.149151 -401.943671 -401.935799 -401.934855 -401.976916  29.779 -1798.045463 -1809.104054 -1819.179966 -1676.029476
49786    gdb_49787                O=CC1C=CCC2OC12       3.20962    1.337590    1.047850   3.4667   74.32 -0.2407 -0.0330  0.2076  1126.8294  0.136224 -421.827352 -421.819552 -421.818608 -421.860535  29.071 -1737.325182 -1747.540401 -1757.023317 -1622.007854
49787    gdb_49788                O=CC1C=CCN2CC12       3.08059    1.408210    1.116680   1.4857   77.49 -0.2320 -0.0243  0.2077  1099.2267  0.148314 -401.934072 -401.926221 -401.925277 -401.966990  29.778 -1792.022004 -1803.093773 -1813.169685 -1669.800821
49788    gdb_49789                O=CC1N=COC2CC12       3.12936    1.509700    1.138880   2.1303   68.79 -0.2413 -0.0260  0.2154  1035.0788  0.124782 -437.883720 -437.876208 -437.875263 -437.916315  28.071 -1624.092438 -1633.599200 -1642.488492 -1514.783508
49789    gdb_49790                O=CN1C=CCC2CC12       3.24079    1.363720    1.041880   3.8546   81.30 -0.2117 -0.0019  0.2098  1142.2138  0.150034 -401.976067 -401.968504 -401.967560 -402.008256  29.450 -1818.374245 -1829.626736 -1839.702648 -1695.695608
49790    gdb_49791                 N=C1CCC=CN1C=O       2.65295    1.516550    1.010160   2.2886   79.00 -0.2332 -0.0263  0.2069  1142.9073  0.138239 -418.055804 -418.048069 -418.047125 -418.088190  29.490 -1719.805759 -1730.061138 -1739.544054 -1603.628115
49791    gdb_49792                 N=C1CCN=CN1C=O       2.63477    1.563320    1.024470   1.7104   74.20 -0.2628 -0.0403  0.2225  1111.5349  0.126519 -434.109530 -434.101887 -434.100942 -434.141940  28.528 -1604.915136 -1614.339066 -1623.228359 -1495.129926
49792    gdb_49793                 N=C1NCC=CN1C=O       2.70463    1.572300    1.001590   5.2662   76.17 -0.2261 -0.0097  0.2164  1120.9270  0.126622 -434.111885 -434.103857 -434.102913 -434.145211  29.501 -1606.392920 -1615.575259 -1624.465179 -1497.182508
49793    gdb_49794                 N=C1OCC=CC1C=O       2.45080    1.579480    1.032240   3.3620   72.76 -0.2505 -0.0267  0.2238  1116.8070  0.124054 -437.905029 -437.896784 -437.895840 -437.939535  29.419 -1637.464028 -1646.510825 -1655.400745 -1529.354267
49794    gdb_49795                 N=C1OCC=CN1C=O       3.16751    1.498350    1.034240   5.3707   72.37 -0.2383 -0.0140  0.2243  1082.8893  0.113435 -453.973147 -453.965355 -453.964410 -454.006480  28.305 -1531.604514 -1540.046393 -1548.342689 -1429.136060
49795    gdb_49796                 N=CN1C=CCCC1=O       2.65614    1.546560    1.003650   1.7517   79.22 -0.2262 -0.0203  0.2058  1147.5049  0.138327 -418.063153 -418.055336 -418.054392 -418.095656  29.653 -1724.417322 -1734.621246 -1744.104162 -1608.313097
49796    gdb_49797                 N=CN1C=CCNC1=O       2.74028    1.570650    1.004590   2.7425   76.49 -0.2205 -0.0025  0.2180  1123.4644  0.127310 -434.124961 -434.117073 -434.116128 -434.157936  29.118 -1614.598227 -1623.868418 -1632.757710 -1505.167560
49797    gdb_49798                 N=CN1C=CCOC1=N       2.74306    1.597170    1.023730   1.9262   77.30 -0.2203 -0.0069  0.2134  1109.6908  0.126458 -434.088554 -434.080701 -434.079757 -434.121460  29.132 -1591.752507 -1601.044660 -1609.934580 -1482.278542
49798    gdb_49799                 N=CN1C=CCOC1=O       3.13063    1.518900    1.056780   5.7134   71.92 -0.2357 -0.0105  0.2252  1077.0790  0.113564 -453.978641 -453.970779 -453.969835 -454.011811  28.375 -1535.052049 -1543.450002 -1551.746926 -1432.481310
49799    gdb_49800                 N=CN1C=NCCC1=N       2.63894    1.566910    1.021540   1.8842   79.60 -0.2460 -0.0250  0.2209  1133.3921  0.138997 -414.211737 -414.203925 -414.202981 -414.244339  29.461 -1656.780010 -1666.986444 -1676.469360 -1540.377718
49800    gdb_49801                 N=CN1C=NCCC1=O       2.64300    1.593010    1.021950   0.9320   74.23 -0.2584 -0.0312  0.2272  1113.5645  0.126666 -434.117671 -434.109950 -434.109006 -434.150208  28.637 -1610.023687 -1619.398671 -1628.288591 -1500.318171
49801    gdb_49802                 O=CC1C=CCCC1=O       2.30923    1.550470    1.041500   2.6450   74.93 -0.2473 -0.0421  0.2052  1141.0809  0.135508 -421.867822 -421.859615 -421.858671 -421.901478  30.175 -1762.720472 -1772.680295 -1782.163211 -1647.699955
49802    gdb_49803                 O=CC1C=CCNC1=O       2.40514    1.579130    1.023770   4.0891   71.78 -0.2446 -0.0256  0.2191  1122.3083  0.124932 -437.937211 -437.929095 -437.928151 -437.970819  29.434 -1657.658522 -1666.786268 -1675.676188 -1548.985259
49803    gdb_49804                 O=CC1C=CCOC1=O       2.50602    1.570700    1.023960   3.6859   67.92 -0.2592 -0.0352  0.2241  1102.3776  0.111905 -457.806551 -457.798523 -457.797579 -457.840466  28.472 -1587.939135 -1596.233549 -1604.530473 -1486.196081
49804    gdb_49805             C1CC(=O)N(C=C1)C=O       2.65738    1.544030    1.002710   3.7130   73.73 -0.2420 -0.0357  0.2063  1126.8041  0.125778 -437.960210 -437.952520 -437.951576 -437.992671  28.757 -1672.090602 -1681.485667 -1690.375587 -1562.697585
49805    gdb_49806             C1C=CN(C(=O)N1)C=O       2.73402    1.573240    1.004810   4.7916   71.11 -0.2382 -0.0167  0.2215  1101.4968  0.114857 -454.023024 -454.015305 -454.014361 -454.055820  28.157 -1562.902781 -1571.390468 -1579.687392 -1460.097354
49806    gdb_49807             C1C=CN(C(=O)O1)C=O       3.19168    1.511280    1.044050   6.3580   67.08 -0.2530 -0.0251  0.2280  1061.3155  0.101205 -473.878921 -473.871211 -473.870266 -473.912108  27.396 -1484.747790 -1492.352571 -1500.055872 -1388.925283
49807    gdb_49808               C1CN=CN(C1=O)C=O       2.64331    1.589480    1.020240   2.5366   68.93 -0.2656 -0.0468  0.2188  1093.8429  0.114055 -454.013549 -454.005952 -454.005008 -454.046019  27.789 -1556.957133 -1565.521376 -1573.818300 -1453.947138
49808    gdb_49809                 N=CN1C=NCCN=C1       3.43177    1.300270    0.975270   2.3219   80.50 -0.2416 -0.0232  0.2184  1178.9134  0.138948 -414.195528 -414.187688 -414.186743 -414.228498  29.185 -1646.608716 -1656.797580 -1666.279868 -1530.437348
49809    gdb_49810                 O=CC1C=CCCC=C1       2.81544    1.238390    0.999540   3.0427   84.65 -0.2336 -0.0343  0.1993  1228.8080  0.160078 -385.904295 -385.895797 -385.894853 -385.938354  31.557 -1921.940840 -1933.495791 -1944.164699 -1794.058271
49810    gdb_49811                 O=CC1C=CCOC=N1       2.33405    1.689730    1.476220   3.0619   71.15 -0.2424 -0.0397  0.2027   966.5434  0.124803 -437.882953 -437.875082 -437.874138 -437.915621  28.854 -1623.611139 -1632.892625 -1641.782545 -1514.348017
49811    gdb_49812               C1CC=CN(C=C1)C=O       3.40767    1.212620    0.919920   3.0746   85.12 -0.2124 -0.0106  0.2018  1245.9948  0.150184 -401.987884 -401.979986 -401.979042 -402.020671  30.108 -1825.789519 -1836.831795 -1846.907707 -1703.486132
49812    gdb_49813               C1CN=CN(C=C1)C=O       3.42444    1.261620    0.952670   3.7528   79.87 -0.2328 -0.0274  0.2054  1195.9539  0.138199 -418.040261 -418.032442 -418.031498 -418.073143  29.248 -1710.052386 -1720.255055 -1729.737971 -1594.185987
49813    gdb_49814               C1CN=CN(C=N1)C=O       3.42387    1.300330    0.974170   1.8354   75.01 -0.2486 -0.0372  0.2114  1156.2900  0.126529 -434.094237 -434.086586 -434.085642 -434.126894  28.235 -1595.318641 -1604.737551 -1613.627471 -1485.688426
49814    gdb_49815               N=C1NC(CC1=O)C=O       2.92175    1.289150    1.016080   4.4494   68.85 -0.2446 -0.0696  0.1750  1137.6163  0.112377 -453.982733 -453.974513 -453.973569 -454.017083  29.389 -1537.619816 -1545.793120 -1554.090044 -1435.789538
49815    gdb_49816               N=C1OC(CC1=O)C=O       2.96313    1.274260    0.999640   3.9716   64.64 -0.2677 -0.0786  0.1891  1134.0491  0.099466 -473.852203 -473.844182 -473.843238 -473.886297  28.298 -1467.982004 -1475.391631 -1483.095559 -1372.728648
49816    gdb_49817             C1C(CC(=O)C1=O)C=O       2.83542    1.187920    0.986110   3.0370   66.64 -0.2459 -0.1031  0.1428  1175.2370  0.110423 -457.803021 -457.794697 -457.793753 -457.837183  29.524 -1585.724028 -1593.832699 -1602.129623 -1484.135969
49817    gdb_49818             O=CC1CC(=O)C(=O)N1       3.14198    1.224310    0.943160   5.3320   64.29 -0.2462 -0.0733  0.1729  1162.6524  0.100062 -473.878277 -473.870197 -473.869253 -473.911967  28.585 -1484.343674 -1491.716277 -1499.420205 -1388.836804
49818    gdb_49819             O=CC1CC(=O)C(=O)O1       3.02851    1.261740    0.987260   3.9103   59.31 -0.2674 -0.0941  0.1733  1122.8932  0.087332 -493.749941 -493.742059 -493.741115 -493.783901  27.398 -1416.082618 -1422.690915 -1429.801847 -1327.482739
49819    gdb_49820             C1C(=O)C(=O)CN1C=O       3.45867    1.153010    0.877760   2.3813   64.26 -0.2574 -0.1147  0.1427  1208.2670  0.099622 -473.868377 -473.860180 -473.859235 -473.902971  28.341 -1478.131335 -1485.430520 -1493.133820 -1383.191733
49820    gdb_49821              N=C1NC(C=O)C11CO1       2.70823    1.386400    1.015320   2.6684   69.60 -0.2544 -0.0442  0.2102  1127.1093  0.110928 -453.908274 -453.899987 -453.899043 -453.941730  29.954 -1490.896123 -1499.027385 -1507.324309 -1388.504852
49821    gdb_49822              N=C1OC(C=O)C11CC1       2.54241    1.461430    1.055900   0.7091   71.57 -0.2603 -0.0467  0.2137  1119.8762  0.122796 -437.873626 -437.865293 -437.864349 -437.907308  30.189 -1617.758363 -1626.749939 -1635.639859 -1509.131535
49822    gdb_49823              N=C1OC(C=O)C11CN1       2.43851    1.539950    1.123420   2.1330   68.37 -0.2652 -0.0442  0.2211  1073.0195  0.111743 -453.910812 -453.902752 -453.901808 -453.944070  29.011 -1492.488741 -1500.762447 -1509.059371 -1389.973223
49823    gdb_49824              O=CC1CC(=O)C11CC1       2.59306    1.339100    0.999310   0.7133   75.21 -0.2530 -0.0348  0.2182  1175.3723  0.133786 -421.830892 -421.822272 -421.821328 -421.865139  31.247 -1739.546564 -1749.247226 -1758.730142 -1624.896905
49824    gdb_49825              O=CC1CC(=O)C11CN1       2.65851    1.355030    1.001690   1.3460   72.33 -0.2509 -0.0447  0.2063  1148.8900  0.122400 -437.866559 -437.858123 -437.857179 -437.900594  30.357 -1613.323756 -1622.250700 -1631.140620 -1504.918439
49825    gdb_49826              O=CC1NC(=O)C11CC1       2.37394    1.528960    1.127330   3.9369   70.84 -0.2545 -0.0424  0.2121  1090.0625  0.123179 -437.896025 -437.887689 -437.886744 -437.929402  30.327 -1631.813937 -1640.803631 -1649.692923 -1522.995718
49826    gdb_49827              O=CC1NC(=O)C11CN1       2.34062    1.559990    1.129980   4.6107   68.04 -0.2513 -0.0482  0.2031  1068.1696  0.111871 -453.931704 -453.923563 -453.922619 -453.964883  29.422 -1505.598659 -1513.821537 -1522.118461 -1403.033568
49827    gdb_49828              O=CC1NC(=O)C11CO1       2.37654    1.546460    1.118250   3.2234   64.11 -0.2606 -0.0505  0.2100  1058.2237  0.099135 -473.813676 -473.805610 -473.804666 -473.846865  28.700 -1443.805965 -1451.187354 -1458.891282 -1347.984713
49828    gdb_49829              O=CC1OC(=O)C11CC1       2.54262    1.462330    1.055400   2.3474   66.59 -0.2723 -0.0519  0.2204  1101.6398  0.110903 -457.777947 -457.769777 -457.768833 -457.811547  29.084 -1569.989867 -1578.195175 -1586.492099 -1468.049148
49829    gdb_49830              C1CC12C(=O)CN2C=O       2.66724    1.376920    0.985460   2.8387   73.23 -0.2466 -0.0445  0.2021  1162.1656  0.122718 -437.891405 -437.882959 -437.882015 -437.925984  30.205 -1628.914845 -1637.835513 -1646.725433 -1520.850893
49830    gdb_49831               N=C1NC(C=O)C1C#N       1.96758    1.732380    1.122960   4.7906   68.27 -0.2662 -0.0588  0.2074  1067.3915  0.100439 -432.870004 -432.861783 -432.860839 -432.903503  29.181 -1454.953035 -1462.237160 -1469.941088 -1359.222145
49831    gdb_49832               N=C1OC(C=O)C1C#C       1.94694    1.760320    1.114360   3.1905   69.31 -0.2657 -0.0442  0.2216  1077.4605  0.098266 -436.643070 -436.634626 -436.633681 -436.676924  30.011 -1473.425017 -1480.569835 -1488.273135 -1378.277083
49832    gdb_49833               N=C1OC(C=O)C1C#N       2.26871    1.518220    0.995730   3.7058   64.78 -0.2841 -0.0689  0.2151  1113.2593  0.087737 -452.747303 -452.739105 -452.738161 -452.781269  28.274 -1390.227992 -1396.637996 -1403.748928 -1301.527712
49833    gdb_49834               N=CN1CC(=O)C1C#C       2.18958    1.506890    0.975540   2.3342   75.51 -0.2386 -0.0432  0.1953  1169.7611  0.110638 -416.763460 -416.754802 -416.753858 -416.797410  31.094 -1536.699888 -1544.598971 -1552.895895 -1434.874630
49834    gdb_49835               N=CN1CC(=O)C1C#N       2.21542    1.509750    0.980060   3.0030   70.53 -0.2577 -0.0630  0.1947  1144.8594  0.100183 -432.866358 -432.858039 -432.857094 -432.900148  29.119 -1452.665137 -1459.887766 -1467.591066 -1357.116852
49835    gdb_49836               O=CC1CC(=O)C1C#C       2.07082    1.505600    0.972840   1.4614   72.91 -0.2560 -0.0436  0.2124  1171.4924  0.108916 -420.600913 -420.592072 -420.591128 -420.635625  31.479 -1595.575292 -1603.360169 -1611.657093 -1494.588386
49836    gdb_49837               O=CC1CC(=O)C1C#N       2.32453    1.361120    0.937290   3.3189   68.39 -0.2765 -0.0634  0.2131  1175.9518  0.098670 -436.704793 -436.696312 -436.695368 -436.739235  29.401 -1512.156755 -1519.278355 -1526.982283 -1417.377796
49837    gdb_49838               O=CC1NC(=O)C1C#C       1.95372    1.720840    1.106280   3.6345   68.87 -0.2571 -0.0452  0.2119  1079.2952  0.098562 -436.671593 -436.663046 -436.662102 -436.705429  30.430 -1491.323457 -1498.403641 -1506.107569 -1396.164227
49838    gdb_49839               O=CC1OC(=O)C1C#C       1.94355    1.775430    1.121610   4.7354   64.55 -0.2754 -0.0506  0.2248  1056.0807  0.086301 -456.546835 -456.538542 -456.537598 -456.580624  28.960 -1425.307627 -1431.658646 -1438.769578 -1336.856469
49839    gdb_49840               O=CN1CC(=O)C1C#C       2.22052    1.451880    0.943880   2.0552   70.90 -0.2603 -0.0540  0.2063  1173.5745  0.098246 -436.663420 -436.654822 -436.653878 -436.697709  30.146 -1486.194826 -1493.243007 -1500.946935 -1391.319857
49840    gdb_49841               O=CN1CC(=O)C1C#N       2.34646    1.353490    0.908300   2.4335   66.41 -0.2818 -0.0745  0.2072  1184.7089  0.087730 -452.765267 -452.757016 -452.756072 -452.799323  28.208 -1401.500563 -1407.877310 -1414.988242 -1312.856760
49841    gdb_49842               N=C1CC(C=O)N1C=O       2.28054    1.572490    1.048530   5.1182   69.59 -0.2615 -0.0538  0.2077  1108.6874  0.111446 -453.967443 -453.959013 -453.958068 -454.001313  29.419 -1528.025203 -1536.066731 -1544.363027 -1425.893721
49842    gdb_49843               N=C1OC(C=O)C1C=O       2.23668    1.658090    1.132900   3.7910   64.86 -0.2618 -0.0530  0.2087  1048.5723  0.098486 -473.823189 -473.814917 -473.813972 -473.857044  28.708 -1449.775458 -1457.027580 -1464.730880 -1354.372127
49843    gdb_49844               N=CN1C(CC1=N)C=O       2.28545    1.557810    1.040450   4.2660   74.69 -0.2386 -0.0469  0.1917  1133.1547  0.123884 -434.069567 -434.060975 -434.060031 -434.103540  30.388 -1579.837994 -1588.666418 -1597.556338 -1471.033581
49844    gdb_49845               N=CN1C(CC1=O)C=O       2.19991    1.583080    1.036920   5.2938   70.82 -0.2561 -0.0506  0.2056  1122.4773  0.111304 -453.966524 -453.957975 -453.957031 -454.000626  29.626 -1527.448522 -1535.415377 -1543.712301 -1425.462622
49845    gdb_49846               O=CC1CC(=O)N1C=O       2.19768    1.600460    1.044670   6.3346   65.55 -0.2641 -0.0576  0.2065  1097.3924  0.098874 -473.864289 -473.855915 -473.854971 -473.898216  28.688 -1475.566078 -1482.754194 -1490.458122 -1380.207928
49846    gdb_49847               O=CC1NC(=O)C1C=O       2.23157    1.642530    1.137810   3.8301   64.50 -0.2610 -0.0528  0.2082  1043.1477  0.098862 -473.851635 -473.843299 -473.842355 -473.885382  29.059 -1467.625579 -1474.837540 -1482.541468 -1372.154478
49847    gdb_49848              N=C1NC(C=O)C2OC12       2.86821    1.507680    1.170680   3.8371   67.42 -0.2439 -0.0427  0.2012  1030.3284  0.112965 -453.937957 -453.930410 -453.929466 -453.970346  28.123 -1509.522473 -1518.118091 -1526.415015 -1406.461650
49848    gdb_49849              N=C1OC(C=O)C2CC12       2.87924    1.493840    1.190220   4.0303   70.79 -0.2554 -0.0364  0.2190  1041.5511  0.124639 -437.894960 -437.887345 -437.886400 -437.927620  28.453 -1631.145640 -1640.587768 -1649.477060 -1521.877497
49849    gdb_49850              N=C1OC(C=O)C2CN12       3.62708    1.280590    1.051430   1.4354   67.67 -0.2674 -0.0501  0.2174  1093.2296  0.112656 -453.932902 -453.925345 -453.924401 -453.965663  27.741 -1506.350415 -1514.939758 -1523.236682 -1403.523025
49850    gdb_49851              N=C1OC(C=O)C2NC12       3.54190    1.288940    1.044960   2.4093   67.43 -0.2513 -0.0386  0.2127  1097.9324  0.112985 -453.933682 -453.926079 -453.925135 -453.966606  27.928 -1506.839872 -1515.400350 -1523.697274 -1404.114766
49851    gdb_49852              N=C1OC(C=O)C2OC12       3.62912    1.290860    1.050230   1.7992   63.84 -0.2653 -0.0479  0.2174  1079.6264  0.100129 -473.813977 -473.806462 -473.805518 -473.846889  27.152 -1443.994845 -1451.721991 -1459.425919 -1347.999774
49852    gdb_49853              O=CC1CC(=O)C2CC12       3.35860    1.167900    0.953980   2.2582   73.33 -0.2449 -0.0344  0.2105  1197.3768  0.135966 -421.854405 -421.846531 -421.845587 -421.887471  29.595 -1754.301183 -1764.469967 -1773.952883 -1638.910436
49853    gdb_49854              O=CC1CC(=O)C2CN12       3.14155    1.344400    1.082850   2.0225   68.88 -0.2536 -0.0432  0.2104  1087.2236  0.123857 -437.888183 -437.880449 -437.879505 -437.921098  28.712 -1626.893011 -1636.260465 -1645.150385 -1517.784884
49854    gdb_49855              O=CC1CC(=O)C2NC12       3.47405    1.176520    0.964170   2.7625   69.79 -0.2392 -0.0364  0.2027  1171.4240  0.124412 -437.892899 -437.885106 -437.884162 -437.925979  28.871 -1629.852344 -1639.182775 -1648.072695 -1520.847755
49855    gdb_49856              O=CC1CC(=O)C2OC12       3.57374    1.178200    0.970090   1.2997   66.02 -0.2517 -0.0481  0.2037  1151.6140  0.111553 -457.773390 -457.765667 -457.764722 -457.806524  28.093 -1567.130309 -1575.616113 -1583.912410 -1464.897170
49856    gdb_49857              O=CC1CC(=O)N2CC12       3.62993    1.170650    0.976170   1.6319   69.78 -0.2607 -0.0401  0.2206  1161.3960  0.124073 -437.896540 -437.888750 -437.887806 -437.929719  28.701 -1632.137104 -1641.469418 -1650.359338 -1523.194639
49857    gdb_49858              O=CC1NC(=O)C2CC12       2.81226    1.465640    1.152040   4.4889   69.15 -0.2477 -0.0385  0.2091  1055.9685  0.124973 -437.923176 -437.915441 -437.914497 -437.955922  28.888 -1648.851434 -1658.218260 -1667.108180 -1539.637257
49858    gdb_49859              O=CC1NC(=O)C2NC12       2.81203    1.499820    1.156880   5.3998   65.67 -0.2437 -0.0363  0.2075  1034.7216  0.113508 -453.958828 -453.951275 -453.950331 -453.991319  28.028 -1522.619213 -1531.211066 -1539.507990 -1419.622396
49859    gdb_49860              O=CC1NC(=O)C2OC12       2.86725    1.505990    1.166260   4.8375   62.08 -0.2560 -0.0461  0.2099  1014.4504  0.100736 -473.839195 -473.831760 -473.830816 -473.871608  27.226 -1459.819367 -1467.596714 -1475.300642 -1363.511169
49860    gdb_49861              O=CC1NC(=O)N2CC12       2.87794    1.506010    1.205750   4.7502   65.62 -0.2597 -0.0476  0.2121  1012.3593  0.113301 -453.963130 -453.955560 -453.954616 -453.995766  27.843 -1525.318757 -1533.899942 -1542.196866 -1422.412928
49861    gdb_49862              O=CC1OC(=O)C2CC12       2.88456    1.503300    1.205570   5.4412   65.42 -0.2628 -0.0413  0.2215  1016.4619  0.112527 -457.796043 -457.788587 -457.787642 -457.828578  27.469 -1581.345270 -1589.998619 -1598.294916 -1478.736254
49862    gdb_49863              O=CC1OC(=O)C2NC12       3.56987    1.293780    1.052620   3.8627   61.93 -0.2573 -0.0430  0.2143  1073.2221  0.100779 -473.833447 -473.825984 -473.825040 -473.866292  26.984 -1456.212446 -1463.972222 -1471.676150 -1360.175331
49863    gdb_49864              O=CC1OC(=O)C2OC12       3.65520    1.295430    1.057080   2.7145   58.38 -0.2712 -0.0528  0.2184  1055.7420  0.087906 -493.712379 -493.704998 -493.704054 -493.745224  26.223 -1392.512124 -1399.434804 -1406.545736 -1303.212574
49864    gdb_49865              O=CC1OC(=O)N2CC12       3.63531    1.286930    1.059380   2.7036   62.24 -0.2738 -0.0552  0.2186  1069.3367  0.100561 -473.836450 -473.829029 -473.828085 -473.869163  26.743 -1458.096855 -1465.882987 -1473.586915 -1361.976909
49865    gdb_49866              O=CN1CC(=O)C2CC12       3.04183    1.337760    0.998570   4.1439   71.27 -0.2443 -0.0341  0.2102  1137.3295  0.124678 -437.919049 -437.911303 -437.910359 -437.952161  28.664 -1646.261704 -1655.621628 -1664.511548 -1537.277196
49866    gdb_49867               N=C1CC(=O)CN1C=O       3.53228    1.226370    0.920720   2.6460   67.95 -0.2569 -0.0571  0.1998  1174.6094  0.112551 -454.002872 -453.994837 -453.993893 -454.036495  28.864 -1550.257219 -1558.546613 -1566.843537 -1447.970742
49867    gdb_49868             N=C1CC(C=O)C(=O)N1       2.39379    1.475600    0.997490   2.0712   69.02 -0.2640 -0.0435  0.2205  1136.0456  0.113231 -454.012612 -454.004646 -454.003702 -454.046163  28.836 -1556.369157 -1564.701849 -1572.998773 -1454.037499
49868    gdb_49869             N=C1CC(C=O)C(=O)O1       2.48507    1.477370    1.008980   1.9394   64.30 -0.2805 -0.0547  0.2258  1111.0672  0.100378 -473.886112 -473.878292 -473.877348 -473.919758  27.778 -1489.260207 -1496.795963 -1504.499891 -1393.725727
49869    gdb_49870             N=C1CN(C=O)C(=O)N1       3.65379    1.255500    0.939940   3.7585   67.18 -0.2652 -0.0295  0.2357  1147.4294  0.102146 -470.081990 -470.074123 -470.073178 -470.115019  28.093 -1451.300305 -1458.805940 -1466.509241 -1355.018462
49870    gdb_49871             N=C1CN(C=O)C(=O)O1       3.75184    1.275800    0.957800   3.9920   62.31 -0.2817 -0.0422  0.2395  1116.9740  0.089502 -489.955548 -489.947906 -489.946962 -489.988447  26.825 -1384.227751 -1390.986023 -1398.096955 -1294.601895
49871    gdb_49872             N=C1NC(=N)C(O1)C=O       2.30396    1.679000    1.085140   2.4477   67.11 -0.2588 -0.0443  0.2145  1063.5298  0.101268 -470.039236 -470.031357 -470.030413 -470.072459  28.443 -1424.471785 -1431.969890 -1439.673818 -1328.311679
49872    gdb_49873             N=C1NC(=O)C(O1)C=O       2.30748    1.678480    1.081080   1.7365   62.31 -0.2697 -0.0549  0.2147  1048.0043  0.089171 -489.940984 -489.933329 -489.932385 -489.973989  27.301 -1375.088710 -1381.838824 -1388.949756 -1285.529370
49873    gdb_49874               N=C1NC(=O)CC1C=O       2.35807    1.495310    1.009040   2.5096   68.61 -0.2624 -0.0399  0.2225  1125.8834  0.113268 -454.013361 -454.005439 -454.004495 -454.046761  28.824 -1556.839161 -1565.199464 -1573.496388 -1454.412750
49874    gdb_49875               N=C1NC(=O)CN1C=O       3.62788    1.246640    0.933270   2.5097   66.92 -0.2594 -0.0252  0.2342  1146.8952  0.101975 -470.075990 -470.068165 -470.067221 -470.108957  28.151 -1447.535251 -1455.067242 -1462.771170 -1351.214502
49875    gdb_49876               N=C1NC(=O)NC1C=O       2.25705    1.662000    1.056400   2.4415   64.93 -0.2641 -0.0488  0.2153  1072.8566  0.101976 -470.072579 -470.064754 -470.063809 -470.105503  28.493 -1445.394818 -1452.926808 -1460.630109 -1349.047086
49876    gdb_49877             N=C1NC(C=O)C(=O)N1       3.10470    1.273990    0.940960   2.6775   66.45 -0.2516 -0.0499  0.2017  1157.6311  0.101326 -470.062577 -470.054500 -470.053556 -470.096069  29.080 -1439.118473 -1446.492331 -1454.196259 -1343.127166
49877    gdb_49878               N=C1OC(=O)CC1C=O       2.41515    1.509820    1.024500   2.4141   63.98 -0.2778 -0.0500  0.2279  1099.3502  0.100439 -473.887272 -473.879494 -473.878550 -473.920733  27.758 -1489.988118 -1497.550229 -1505.254156 -1394.337548
49878    gdb_49879       [NH2+]=C1OC(=O)O[C-]1C=O       2.52674    1.490780    0.938080   6.8194   63.13 -0.2389 -0.0550  0.1840  1122.1469  0.076755 -509.818496 -509.810775 -509.809831 -509.850989  27.784 -1310.497326 -1316.317472 -1322.835408 -1227.354266
49879    gdb_49880               N=CN1CC(=N)NC1=O       3.62830    1.256060    0.938550   2.6650   72.22 -0.2519 -0.0137  0.2382  1171.0583  0.114477 -450.182397 -450.174295 -450.173351 -450.215716  29.109 -1502.035663 -1510.282386 -1518.579310 -1399.198233
49880    gdb_49881               N=CN1CC(=N)OC1=O       3.72586    1.276880    0.956700   4.1723   67.24 -0.2711 -0.0238  0.2472  1140.0021  0.101895 -470.057152 -470.049304 -470.048360 -470.090299  27.784 -1435.714237 -1443.231794 -1450.935722 -1339.506439
49881    gdb_49882               N=CN1CC(=O)CC1=N       2.56724    1.424600    0.926690   1.7836   74.65 -0.2407 -0.0430  0.1977  1191.6642  0.125177 -434.109906 -434.101741 -434.100797 -434.143480  29.840 -1605.151079 -1614.247450 -1623.137370 -1496.096290
49882    gdb_49883               N=CN1CC(=O)CC1=O       3.48245    1.226380    0.917310   3.3168   69.32 -0.2469 -0.0522  0.1947  1186.4100  0.112040 -453.997251 -453.988937 -453.987993 -454.031519  29.246 -1546.729991 -1554.844310 -1563.141234 -1444.848258
49883    gdb_49884               N=CN1CC(=O)NC1=N       2.71775    1.431180    0.942990   2.1005   72.14 -0.2448 -0.0185  0.2263  1158.5350  0.114949 -450.191067 -450.183211 -450.182266 -450.223833  28.989 -1507.476166 -1515.877256 -1524.173553 -1404.291723
49884    gdb_49885               N=CN1CC(=O)NC1=O       3.66759    1.250990    0.938320   3.1424   66.68 -0.2623 -0.0245  0.2378  1149.0480  0.102338 -470.084702 -470.076838 -470.075894 -470.117768  28.020 -1453.002110 -1460.509627 -1468.213555 -1356.743484
49885    gdb_49886               O=CC1CC(=O)NC1=O       2.39097    1.484600    1.004190   1.8835   63.62 -0.2669 -0.0503  0.2166  1110.9212  0.101039 -473.915255 -473.907482 -473.906538 -473.948537  27.836 -1507.547702 -1515.112950 -1522.816878 -1411.784808
49886    gdb_49887             C1C(=O)CN(C1=O)C=O       3.50802    1.224620    0.918090   3.2934   64.11 -0.2562 -0.0633  0.1930  1163.4849  0.099574 -473.896033 -473.887918 -473.886974 -473.930003  28.352 -1495.485724 -1502.836364 -1510.540292 -1400.154557
49887    gdb_49888             C1C(=O)NC(=O)N1C=O       3.69211    1.250490    0.939640   3.0286   61.76 -0.2701 -0.0394  0.2306  1125.5838  0.089981 -489.983848 -489.976204 -489.975260 -490.016641  27.027 -1401.986255 -1408.743272 -1415.854204 -1312.293884
49888    gdb_49889               N=C1CC=CC(O1)C=O       2.36268    1.683930    1.314750   4.3014   72.23 -0.2504 -0.0435  0.2069  1008.4339  0.124117 -437.904493 -437.896544 -437.895599 -437.937560  29.336 -1637.127683 -1646.360223 -1655.249515 -1528.114937
49889    gdb_49890               O=CC1CC(=O)CC=C1       3.12110    1.119550    0.872310   3.1319   76.00 -0.2450 -0.0384  0.2066  1278.5471  0.135237 -421.866303 -421.857935 -421.856991 -421.900513  30.357 -1761.767286 -1771.626079 -1781.108995 -1647.094408
49890    gdb_49891               O=CC1CC(=O)NC=C1       2.78437    1.284770    1.020760   3.5923   72.75 -0.2286 -0.0420  0.1866  1150.0506  0.124979 -437.941495 -437.933411 -437.932466 -437.974944  29.661 -1660.346771 -1669.494597 -1678.383890 -1551.573733
49891    gdb_49892               O=CC1CC(=O)NC=N1       3.07660    1.267310    0.929050   3.2868   68.23 -0.2555 -0.0374  0.2181  1172.1214  0.113254 -454.002271 -453.994428 -453.993484 -454.035470  28.426 -1549.880087 -1558.289962 -1566.586886 -1447.327546
49892    gdb_49893               O=CC1CC(=O)OC=N1       3.18721    1.266380    0.945120   2.0471   63.75 -0.2696 -0.0474  0.2222  1144.5471  0.100397 -473.872444 -473.864757 -473.863813 -473.905560  27.407 -1480.683414 -1488.302628 -1496.006556 -1384.816354
49893    gdb_49894               O=CC1NC(=O)CC=C1       2.58237    1.432020    0.989110   4.8206   72.34 -0.2454 -0.0433  0.2020  1153.8061  0.124468 -437.937212 -437.929116 -437.928172 -437.970864  29.558 -1657.659150 -1666.799446 -1675.689366 -1549.013497
49894    gdb_49895               O=CC1NC(=O)NC=C1       2.70465    1.451680    1.018620   4.6515   68.87 -0.2219 -0.0390  0.1829  1110.5618  0.113480 -454.003789 -453.995711 -453.994767 -454.037732  29.298 -1550.832645 -1559.095056 -1567.391980 -1448.746971
49895    gdb_49896               O=CC1OC(=O)CC=C1       2.36294    1.712800    1.332760   5.2868   67.27 -0.2578 -0.0494  0.2083   982.2513  0.111910 -457.806225 -457.798450 -457.797506 -457.839062  28.414 -1587.734567 -1596.187741 -1604.484665 -1485.315058
49896    gdb_49897               O=CC1OC(=O)NC=C1       2.41051    1.789240    1.325330   5.5540   64.61 -0.2348 -0.0424  0.1924   956.9250  0.101133 -473.872847 -473.865227 -473.864283 -473.905503  27.818 -1480.936300 -1488.597558 -1496.301486 -1384.780586
49897    gdb_49898               C1C=CN(CC1=O)C=O       3.33049    1.190140    0.917040   2.4034   74.76 -0.2285 -0.0373  0.1911  1212.4621  0.124829 -437.938878 -437.930902 -437.929958 -437.972161  29.181 -1658.704580 -1667.920177 -1676.810097 -1549.827376
49898    gdb_49899             C1C(=O)CN(C=N1)C=O       3.48045    1.189130    0.912880   1.9904   69.91 -0.2470 -0.0488  0.1982  1193.6022  0.112976 -453.990992 -453.982987 -453.982042 -454.024834  28.296 -1542.802413 -1551.110632 -1559.406928 -1440.653360
49899    gdb_49900               C1C(=O)NC=CN1C=O       3.61598    1.187880    0.925600   2.5083   72.49 -0.2147 -0.0294  0.1853  1180.3363  0.114405 -454.011985 -454.004269 -454.003325 -454.044668  28.533 -1555.975709 -1564.465278 -1572.762202 -1453.099373
49900    gdb_49901               N=C1C(CN1C=O)C#C       3.73200    1.062350    0.911830   4.2510   75.64 -0.2591 -0.0332  0.2259  1244.7046  0.111561 -416.787657 -416.779090 -416.778146 -416.821453  30.606 -1551.883723 -1559.839909 -1568.136833 -1449.961828
49901    gdb_49902               N=C1C(CN1C=O)C#N       3.74243    1.067590    0.914790   5.0324   70.43 -0.2778 -0.0491  0.2287  1215.5524  0.101224 -432.892012 -432.883809 -432.882865 -432.925602  28.560 -1468.763253 -1476.058673 -1483.762601 -1373.089466
49902    gdb_49903               N=CN1CC(C#C)C1=O       3.74332    1.051100    0.904640   4.9911   77.43 -0.2501 -0.0280  0.2221  1263.9310  0.111500 -416.787419 -416.778743 -416.777799 -416.821406  30.785 -1551.734376 -1559.622164 -1567.919088 -1449.932336
49903    gdb_49904               N=CN1CC(C#N)C1=O       3.76025    1.055050    0.906340   6.2507   72.11 -0.2725 -0.0444  0.2281  1235.5221  0.101216 -432.891922 -432.883624 -432.882680 -432.925691  28.706 -1468.706777 -1475.942584 -1483.646512 -1373.145314
49904    gdb_49905               O=CN1CC(C#C)C1=O       3.76531    1.047640    0.902400   5.3122   71.99 -0.2587 -0.0458  0.2129  1242.3618  0.099082 -436.685280 -436.676777 -436.675832 -436.719130  29.835 -1499.912172 -1507.019967 -1514.723267 -1404.761728
49905    gdb_49906               O=CN1CC(C#N)C1=O       3.78600    1.050560    0.903230   5.5323   66.80 -0.2807 -0.0629  0.2178  1214.9471  0.088762 -452.788636 -452.780502 -452.779558 -452.822264  27.789 -1416.164821 -1422.614986 -1429.725918 -1327.252444
49906    gdb_49907               O=CC1CC(C1)C1CC1       5.23196    0.724710    0.700440   3.1613   84.62 -0.2440 -0.0175  0.2265  1648.0326  0.181874 -387.075827 -387.066715 -387.065771 -387.110790  33.642 -2029.236094 -2042.182860 -2054.037760 -1888.549831
49907    gdb_49908               O=CC1CC(C1)C1CO1       5.54648    0.779320    0.756220   3.3199   76.58 -0.2473 -0.0208  0.2266  1500.2644  0.158196 -422.998395 -422.989634 -422.988690 -423.032941  31.699 -1844.313584 -1855.702873 -1866.371781 -1716.480588
49908    gdb_49909               O=CC1CC(C1)N1CC1       5.44168    0.757770    0.728260   3.2514   81.70 -0.2420 -0.0189  0.2231  1570.6183  0.170012 -403.111415 -403.102497 -403.101553 -403.146177  32.650 -1902.963713 -1915.143035 -1926.404939 -1768.528695
49909    gdb_49910               O=CC1CC(O1)C1CC1       5.26101    0.797460    0.753400   2.2837   76.91 -0.2415 -0.0296  0.2119  1521.9356  0.157758 -423.000452 -422.991532 -422.990587 -423.035639  32.007 -1845.604370 -1856.893885 -1867.562165 -1718.173608
49910    gdb_49911               O=CC1CC(O1)C1CN1       4.50908    0.946460    0.894910   2.2605   72.80 -0.2483 -0.0332  0.2151  1319.8458  0.147085 -439.039342 -439.030776 -439.029832 -439.073790  30.605 -1721.404024 -1732.026496 -1742.102408 -1599.886906
49911    gdb_49912               O=CC1CC(O1)C1CO1       4.65837    0.952980    0.909720   2.6116   69.35 -0.2478 -0.0281  0.2197  1287.8696  0.134295 -458.920443 -458.912012 -458.911068 -458.954898  29.792 -1659.064770 -1668.883403 -1678.366319 -1544.289609
49912    gdb_49913               C1CC1C2CN(C2)C=O       5.50829    0.759570    0.704040   4.4219   82.66 -0.2377  0.0278  0.2656  1606.0283  0.171218 -403.144171 -403.135111 -403.134166 -403.179863  32.356 -1923.518398 -1935.608614 -1946.869890 -1789.666963
49913    gdb_49914               O=CN1CC(C1)C1CO1       5.77117    0.760450    0.709410   2.9258   75.36 -0.2447  0.0220  0.2667  1547.5786  0.147282 -439.065307 -439.056484 -439.055539 -439.101028  30.586 -1737.697295 -1748.158498 -1758.233782 -1616.978996
49914    gdb_49915               C1CN1C2CN(C2)C=O       5.58719    0.800450    0.738440   4.9986   79.88 -0.2384  0.0270  0.2654  1524.2886  0.159312 -419.178563 -419.169710 -419.168766 -419.214059  31.360 -1796.495516 -1807.826446 -1818.495354 -1668.898464
49915    gdb_49916               N=C1C(CN1C=O)C=O       3.30368    1.113640    0.953890   3.4631   70.23 -0.2636 -0.0484  0.2152  1205.7760  0.111741 -453.968550 -453.960075 -453.959131 -454.002650  29.295 -1528.719856 -1536.733145 -1545.030069 -1426.732700
49916    gdb_49917               N=CN1CC(C=O)C1=O       3.26365    1.108710    0.949780   4.1574   72.10 -0.2578 -0.0471  0.2107  1221.7802  0.111717 -453.967786 -453.959219 -453.958275 -454.002045  29.450 -1528.240439 -1536.195998 -1544.492922 -1426.353057
49917    gdb_49918               O=CC1CN(C=O)C1=O       3.28182    1.103820    0.946240   4.5696   66.84 -0.2663 -0.0592  0.2071  1201.4000  0.099284 -473.865407 -473.857015 -473.856071 -473.899517  28.512 -1476.267633 -1483.444454 -1491.148382 -1381.024317
49918    gdb_49919               O=CC1CC(C=O)C=C1       4.44237    0.836720    0.760820   1.0380   76.74 -0.2553 -0.0422  0.2131  1441.1919  0.134599 -421.852286 -421.843652 -421.842708 -421.887310  30.463 -1752.971492 -1762.663368 -1772.146284 -1638.809407
49919    gdb_49920               O=CC1CN(C=O)C=C1       3.69792    1.033290    0.914320   3.8562   75.40 -0.2218 -0.0403  0.1815  1255.5388  0.124236 -437.926073 -437.917838 -437.916894 -437.959998  29.260 -1650.669327 -1659.722399 -1668.612319 -1542.194984
49920    gdb_49921               O=CC1CN(C=O)C=N1       3.98622    1.017840    0.901040   2.6152   69.97 -0.2520 -0.0466  0.2054  1246.1118  0.112849 -453.985962 -453.977879 -453.976935 -454.019783  28.102 -1539.646042 -1547.905316 -1556.202240 -1437.483812
49921    gdb_49922               O=CC1NC(C=O)C=C1       4.24106    0.893240    0.822710   1.7694   72.95 -0.2356 -0.0442  0.1913  1355.8101  0.122780 -437.893943 -437.885387 -437.884443 -437.928529  30.234 -1630.507463 -1639.359105 -1648.249025 -1522.447903
49922    gdb_49923               O=CC1OC(C=O)C=C1       2.74972    1.338230    1.079640   4.4059   68.26 -0.2415 -0.0484  0.1931  1107.0804  0.110211 -457.770658 -457.762456 -457.761512 -457.804308  28.980 -1565.415954 -1573.601182 -1581.898106 -1463.506610
49923    gdb_49924               O=CC1CC(C=C1)C#C       5.04384    0.873160    0.797470   2.2690   81.66 -0.2457 -0.0339  0.2119  1394.8031  0.134601 -384.673271 -384.664595 -384.663651 -384.707593  31.711 -1777.313821 -1786.979970 -1796.462886 -1662.967248
49924    gdb_49925               O=CC1CC(C=C1)C#N       5.08930    0.872250    0.796700   1.9273   76.06 -0.2597 -0.0485  0.2112  1366.7311  0.124363 -400.780532 -400.772211 -400.771267 -400.814766  29.602 -1696.016892 -1705.016627 -1713.906547 -1587.992473
49925    gdb_49926               O=CC1NC(C=C1)C#N       4.72877    0.918950    0.846460   2.1999   72.55 -0.2495 -0.0488  0.2007  1304.2379  0.112657 -416.819151 -416.810933 -416.809988 -416.853019  29.236 -1571.646491 -1579.821678 -1588.117975 -1469.769778
49926    gdb_49927               O=CC1OC(C=C1)C#C       4.10224    1.061740    0.946310   3.2889   74.18 -0.2430 -0.0355  0.2075  1216.4227  0.110065 -420.587685 -420.579331 -420.578387 -420.621598  30.103 -1587.274603 -1595.365076 -1603.662000 -1485.786317
49927    gdb_49928               O=CC1OC(C=C1)C#N       4.12696    1.065200    0.950340   4.5538   68.72 -0.2601 -0.0512  0.2089  1186.6213  0.099754 -436.692954 -436.684950 -436.684006 -436.726698  28.075 -1504.727676 -1512.148598 -1519.852526 -1409.510716
49928    gdb_49929               O=CN1CC(C=C1)C#C       5.31544    0.897690    0.811630   3.2457   81.04 -0.2207 -0.0112  0.2095  1359.8205  0.124019 -400.744593 -400.736197 -400.735253 -400.778341  30.654 -1673.464847 -1682.417517 -1691.307437 -1565.135458
49929    gdb_49930               O=CN1CC(C=C1)C#N       5.23250    0.904280    0.818630   2.3603   75.52 -0.2372 -0.0273  0.2098  1324.9472  0.113746 -416.850986 -416.842931 -416.841987 -416.884742  28.563 -1591.623240 -1599.900711 -1608.197635 -1489.676246
49930    gdb_49931               O=CN1CC(N=C1)C#C       4.81223    0.942530    0.867820   3.3680   75.74 -0.2541 -0.0303  0.2237  1294.3699  0.112606 -416.802736 -416.794460 -416.793516 -416.836921  29.451 -1561.345931 -1569.484723 -1577.781647 -1459.668138
49931    gdb_49932               O=CN1CC(N=C1)C#N       4.76325    0.950230    0.876080   3.9124   70.28 -0.2715 -0.0472  0.2244  1260.3885  0.102298 -432.907706 -432.899807 -432.898863 -432.941468  27.396 -1478.611379 -1486.097562 -1493.801490 -1383.045524
49932    gdb_49933                O=CC1CC(CC#C)C1       5.23955    0.689240    0.645660   2.5141   83.10 -0.2476 -0.0250  0.2226  1691.6835  0.157083 -385.856978 -385.847596 -385.846652 -385.892223  34.107 -1892.248997 -1903.249230 -1913.918138 -1765.110653
49933    gdb_49934                O=CC1CC(CC#C)O1       3.75974    0.855470    0.828010   1.8342   74.67 -0.2478 -0.0351  0.2126  1419.6881  0.132836 -421.778296 -421.769089 -421.768145 -421.813911  32.527 -1706.542101 -1715.874415 -1725.357331 -1592.750874
49934    gdb_49935                O=CC1CC(CC#N)C1       4.38003    0.751410    0.732970   2.9391   77.33 -0.2604 -0.0320  0.2284  1541.1702  0.146870 -401.966120 -401.957088 -401.956143 -402.001371  31.929 -1812.132413 -1822.463094 -1832.538378 -1691.375208
49935    gdb_49936                O=CC1CC(CC#N)N1       2.86022    1.108280    0.943530   5.6416   73.17 -0.2463 -0.0443  0.2020  1253.3953  0.135788 -418.007200 -417.998469 -417.997525 -418.041597  31.049 -1689.306311 -1698.936692 -1708.419608 -1574.390588
49936    gdb_49937                O=CC1CC(CC#N)O1       3.60050    0.883730    0.850740   4.0032   69.53 -0.2612 -0.0467  0.2145  1364.7301  0.122661 -437.885496 -437.876693 -437.875749 -437.920875  30.402 -1625.206894 -1633.903542 -1642.793462 -1517.644949
49937    gdb_49938                C#CCN1CC(C1)C=O       4.63222    0.771120    0.709810   2.8501   79.87 -0.2344 -0.0236  0.2108  1557.7587  0.145287 -401.888389 -401.879156 -401.878211 -401.923319  33.037 -1763.355511 -1773.560062 -1783.635347 -1642.396876
49938    gdb_49939                C1C(CN1CC#N)C=O       4.71956    0.764220    0.707150   3.7580   74.83 -0.2525 -0.0335  0.2190  1534.3055  0.134971 -417.994730 -417.985833 -417.984889 -418.029610  31.012 -1681.481274 -1691.007488 -1700.490404 -1566.868638
49939    gdb_49940                C#CCC1CN(C1)C=O       5.84008    0.730390    0.683200   3.7715   80.66 -0.2425  0.0227  0.2652  1598.6596  0.146360 -401.923633 -401.914259 -401.913315 -401.959609  32.816 -1785.471438 -1795.587511 -1805.663423 -1665.169178
49940    gdb_49941                C1C(CN1C=O)CC#N       5.97373    0.726750    0.680940   1.2886   75.54 -0.2539  0.0100  0.2638  1570.7136  0.136091 -418.030507 -418.021497 -418.020552 -418.066279  30.748 -1703.931664 -1713.386969 -1722.869258 -1589.878765
49941    gdb_49942               N=CN1CC1(C#C)C#C       2.57625    1.327170    1.007080   1.5426   82.11 -0.2444 -0.0082  0.2363  1176.3377  0.109390 -379.563007 -379.553972 -379.553028 -379.596711  33.307 -1547.589679 -1555.252819 -1563.549743 -1445.866077
49942    gdb_49943               N=CN1CC1(C#C)C#N       2.56125    1.340040    1.011850   3.7735   76.27 -0.2663 -0.0275  0.2388  1149.4887  0.099087 -395.666846 -395.658173 -395.657229 -395.700391  31.181 -1464.145414 -1471.146532 -1478.850460 -1368.699413
49943    gdb_49944               N=CN1CC1(C#N)C#N       2.63068    1.339450    1.022570   3.0352   71.14 -0.2924 -0.0484  0.2440  1122.2184  0.088602 -411.766960 -411.758624 -411.757680 -411.800340  29.201 -1378.363679 -1384.687087 -1391.798019 -1289.191513
49944    gdb_49945               O=CC1CC1(C#C)C#C       2.23591    1.263520    0.978970   2.6626   80.82 -0.2470 -0.0362  0.2107  1223.0251  0.108342 -383.412695 -383.403539 -383.402595 -383.446670  33.623 -1614.142656 -1621.730495 -1630.027419 -1512.949299
49945    gdb_49946               O=CC1CC1(C#C)C#N       2.24715    1.268520    0.979390   3.7162   74.94 -0.2686 -0.0532  0.2154  1198.3890  0.098088 -399.516864 -399.508068 -399.507124 -399.550713  31.456 -1530.905469 -1537.830031 -1545.533959 -1436.010421
49946    gdb_49947               O=CC1CC1(C#N)C#N       2.29172    1.265680    0.983990   3.8447   69.76 -0.2882 -0.0703  0.2179  1174.6932  0.087668 -415.617785 -415.609328 -415.608384 -415.651462  29.440 -1445.630134 -1451.878241 -1458.989173 -1357.004528
49947    gdb_49948               O=CC1NC1(C#C)C#C       2.27876    1.278170    0.984400   2.6863   77.28 -0.2503 -0.0452  0.2051  1200.0487  0.096821 -399.449692 -399.440678 -399.439734 -399.483632  32.737 -1488.754435 -1495.542200 -1503.246128 -1393.916490
49948    gdb_49949               O=CC1NC1(C#C)C#N       2.27833    1.286070    0.986910   2.2323   71.55 -0.2720 -0.0629  0.2091  1175.0746  0.086459 -415.551937 -415.543271 -415.542327 -415.585748  30.642 -1404.309921 -1410.426879 -1417.537811 -1315.768401
49949    gdb_49950               O=CC1NC1(C#N)C#N       2.31830    1.281210    0.988740   3.2499   66.42 -0.2912 -0.0810  0.2102  1154.0109  0.075897 -431.651057 -431.642698 -431.641754 -431.684738  28.732 -1317.904442 -1323.324865 -1329.842801 -1235.658720
49950    gdb_49951               O=CC1OC1(C#C)C#C       2.35543    1.275660    0.979430   2.2837   73.58 -0.2640 -0.0577  0.2064  1185.8945  0.083861 -419.327817 -419.318897 -419.317952 -419.361725  31.990 -1424.547714 -1430.505912 -1437.616216 -1336.427253
49951    gdb_49952               O=CC1OC1(C#C)C#N       2.35816    1.281360    0.980480   2.9672   67.81 -0.2846 -0.0766  0.2080  1162.0418  0.073492 -435.428442 -435.419862 -435.418918 -435.462220  29.927 -1339.086636 -1344.369007 -1350.886942 -1257.261972
49952    gdb_49953               O=CC1OC1(C#N)C#N       2.40682    1.276260    0.983140   1.9732   62.77 -0.3031 -0.0962  0.2069  1140.5023  0.062899 -451.525145 -451.516862 -451.515918 -451.558787  28.058 -1251.164467 -1255.744028 -1261.668968 -1175.631836
49953    gdb_49954               C#CC1(CN1C=O)C#C       2.53372    1.312180    0.996120   2.8134   77.18 -0.2625 -0.0204  0.2421  1167.2580  0.096942 -399.460025 -399.451077 -399.450133 -399.493797  32.396 -1495.238485 -1502.067666 -1509.771594 -1400.295119
49954    gdb_49955               O=CN1CC1(C#C)C#N       2.52101    1.322960    0.999770   2.7223   71.58 -0.2846 -0.0396  0.2450  1141.4682  0.086593 -415.562637 -415.554041 -415.553096 -415.596258  30.314 -1411.024268 -1417.185151 -1424.295455 -1322.363521
49955    gdb_49956             C1C(N1C=O)(C#N)C#N       2.56785    1.317300    1.005390   1.9959   66.65 -0.3028 -0.0602  0.2426  1119.4334  0.076041 -431.660959 -431.652677 -431.651733 -431.694437  28.400 -1324.118036 -1329.586777 -1336.104713 -1241.744930
49956    gdb_49957               N=CN1CC1(C=O)C#C       2.77028    1.254480    0.986550   1.6710   75.86 -0.2532 -0.0431  0.2102  1181.6455  0.109635 -416.745954 -416.736988 -416.736044 -416.779967  32.025 -1525.714715 -1533.420525 -1541.717449 -1423.928990
49957    gdb_49958               N=CN1CC1(C=O)C#N       2.84747    1.257680    0.998440   3.5754   70.64 -0.2784 -0.0625  0.2158  1153.5078  0.099199 -432.848604 -432.839970 -432.839025 -432.882464  30.030 -1441.524342 -1448.549306 -1456.252606 -1346.019983
49958    gdb_49959               O=CC1CC1(C=O)C#C       2.28160    1.271840    0.987400   3.4368   75.46 -0.2521 -0.0592  0.1929  1203.2663  0.108641 -420.595992 -420.586892 -420.585947 -420.630183  32.391 -1592.487320 -1600.109672 -1608.405968 -1491.173482
49959    gdb_49960               O=CC1CC1(C=O)C#N       2.28879    1.278270    0.990220   2.3334   69.60 -0.2707 -0.0780  0.1927  1177.1063  0.098376 -436.699268 -436.690531 -436.689587 -436.733288  30.276 -1508.689768 -1515.650726 -1523.354654 -1413.646000
49960    gdb_49961               O=CC1NC1(C=O)C#C       2.51668    1.257570    1.025080   4.6147   72.00 -0.2533 -0.0649  0.1884  1161.1833  0.096991 -436.630111 -436.621110 -436.620166 -436.664589  31.510 -1465.293128 -1472.088423 -1479.792351 -1370.536759
49961    gdb_49962               O=CC1NC1(C=O)C#N       2.43595    1.187230    0.980420   3.7341   66.52 -0.2857 -0.0774  0.2083  1186.0197  0.086508 -452.731929 -452.723281 -452.722337 -452.766054  29.578 -1380.580668 -1386.708294 -1393.819226 -1291.980163
49962    gdb_49963               O=CC1OC1(C=O)C#C       2.46261    1.271120    0.993390   3.4515   68.09 -0.2672 -0.0802  0.1870  1164.2487  0.083948 -456.506735 -456.497786 -456.496842 -456.541166  30.868 -1400.144516 -1406.083889 -1413.194821 -1312.096219
49963    gdb_49964               O=CC1OC1(C=O)C#N       2.46329    1.278700    0.997320   0.7010   62.34 -0.2861 -0.1017  0.1845  1138.1649  0.073499 -472.606332 -472.597713 -472.596768 -472.640619  28.909 -1314.038359 -1319.295629 -1325.812938 -1232.277074
49964    gdb_49965               O=CN1CC1(C=O)C#C       2.75280    1.230640    0.974820   0.8631   71.12 -0.2665 -0.0523  0.2142  1173.6465  0.097104 -436.642339 -436.633436 -436.632492 -436.676461  31.176 -1472.966308 -1479.823099 -1487.527027 -1377.986546
49965    gdb_49966               O=CN1CC1(C=O)C#N       2.82327    1.223900    0.980810   3.5459   66.11 -0.2877 -0.0722  0.2155  1151.7847  0.086586 -452.743303 -452.734705 -452.733761 -452.777297  29.255 -1387.717956 -1393.876957 -1400.987889 -1299.035246
49966    gdb_49967               N=CN1CC1(C=O)C=O       3.02307    1.227000    0.994430   1.0212   70.76 -0.2522 -0.0609  0.1913  1163.7755  0.109802 -453.925747 -453.916845 -453.915901 -453.959881  30.881 -1501.860588 -1509.605931 -1517.902855 -1399.894768
49967    gdb_49968               O=CC1CC1(C=O)C=O       2.08356    1.391500    0.985080   2.6347   69.24 -0.2596 -0.0762  0.1834  1180.7224  0.108889 -457.776362 -457.767361 -457.766417 -457.810742  31.062 -1568.995266 -1576.679113 -1584.976037 -1467.544003
49968    gdb_49969               O=CC1NC1(C=O)C=O       2.13178    1.316710    0.970400   1.5858   66.04 -0.2714 -0.0817  0.1897  1188.6421  0.097554 -473.814910 -473.806115 -473.805171 -473.849174  30.093 -1444.580311 -1451.504246 -1459.208174 -1349.433632
49969    gdb_49970               O=CC1OC1(C=O)C=O       2.20506    1.386380    0.987030   2.5681   62.02 -0.2746 -0.1008  0.1739  1148.0931  0.084075 -493.681538 -493.672673 -493.671729 -493.716052  29.680 -1373.159119 -1379.150575 -1386.261507 -1284.906881
49970    gdb_49971             C1C(N1C=O)(C=O)C=O       3.04512    1.217110    0.993370   2.4416   65.84 -0.2643 -0.0700  0.1943  1144.9018  0.097399 -473.823059 -473.814287 -473.813343 -473.857131  29.960 -1449.693882 -1456.632249 -1464.336177 -1354.426721
49971    gdb_49972               O=CC1CC11C2CC1C2       3.59277    1.155770    1.022180   3.4469   82.49 -0.2429 -0.0133  0.2296  1204.5108  0.159319 -385.830989 -385.823250 -385.822306 -385.863453  30.374 -1875.940666 -1887.971896 -1898.640804 -1747.057220
49972    gdb_49973               O=CC1CC11C2CC1O2       3.69178    1.139260    1.006870   1.5582   75.05 -0.2475 -0.0223  0.2252  1178.0207  0.134547 -421.738772 -421.731096 -421.730152 -421.771303  29.409 -1681.740435 -1692.033465 -1701.516381 -1566.013970
49973    gdb_49974               O=CC1CC11C2CN1C2       3.73758    1.166220    1.036710   3.3822   78.82 -0.2456 -0.0204  0.2252  1174.3492  0.147496 -401.856068 -401.848424 -401.847480 -401.888480  29.645 -1743.073792 -1754.275456 -1764.351368 -1620.535090
49974    gdb_49975               O=CC1NC11C2CC1C2       3.71405    1.149140    1.023030   3.4959   78.55 -0.2456 -0.0231  0.2224  1189.2218  0.147893 -401.872975 -401.865349 -401.864405 -401.905405  29.632 -1753.683087 -1764.896045 -1774.971957 -1631.155680
49975    gdb_49976               O=CC1NC11C2CC1O2       3.83000    1.130400    1.005570   2.1254   71.34 -0.2500 -0.0316  0.2184  1164.7893  0.123050 -437.779562 -437.772015 -437.771070 -437.812022  28.671 -1558.732356 -1568.217155 -1577.106447 -1449.338712
49976    gdb_49977               O=CC1OC11C2CC1C2       3.86366    1.140770    1.028020   2.9914   74.82 -0.2584 -0.0380  0.2203  1174.0579  0.135200 -421.756154 -421.748635 -421.747691 -421.788508  28.884 -1692.647797 -1703.039346 -1712.522262 -1576.810263
49977    gdb_49978               O=CC1OC11C2CC1N2       3.95157    1.123220    1.013650   1.4984   71.93 -0.2526 -0.0439  0.2087  1164.3009  0.123652 -437.788057 -437.780597 -437.779653 -437.820412  28.265 -1564.063045 -1573.602437 -1582.492357 -1454.603513
49978    gdb_49979               O=CC1OC11C2CC1O2       3.98006    1.124680    1.012480   1.9948   67.66 -0.2592 -0.0473  0.2119  1148.6308  0.110316 -457.660831 -457.653396 -457.652452 -457.693196  27.907 -1496.498523 -1505.165050 -1513.461974 -1393.782830
49979    gdb_49980               O=CN1CC11C2CC1C2       4.09123    1.162510    1.061620   3.6977   78.78 -0.2486  0.0037  0.2523  1160.0948  0.148199 -401.883851 -401.876295 -401.875351 -401.916125  29.242 -1760.507875 -1771.764759 -1781.840671 -1637.882576
49980    gdb_49981               O=CN1CC11C2CC1O2       4.22077    1.144160    1.043740   2.4184   71.47 -0.2569 -0.0055  0.2514  1135.5449  0.123342 -437.790453 -437.782956 -437.782012 -437.822800  28.280 -1565.566557 -1575.082731 -1583.972651 -1456.102004
49981    gdb_49982              N=C1CC2(CC2C=O)O1       3.89640    0.952550    0.878430   2.7349   73.64 -0.2559 -0.0338  0.2222  1311.6720  0.122701 -437.875511 -437.867377 -437.866433 -437.908786  30.168 -1618.941217 -1628.057668 -1636.947588 -1510.058993
49982    gdb_49983              O=CC1CC11CC(=O)C1       3.81037    0.910830    0.838950   2.6175   75.39 -0.2555 -0.0405  0.2149  1360.3612  0.133403 -421.829180 -421.820725 -421.819781 -421.863165  31.319 -1738.472269 -1748.276470 -1757.759386 -1623.658202
49983    gdb_49984              O=CC1CC11CC(=O)N1       3.80662    0.937950    0.858990   3.4549   73.11 -0.2499 -0.0304  0.2195  1322.0997  0.122623 -437.897886 -437.889503 -437.888558 -437.931512  30.827 -1632.981731 -1641.941932 -1650.831224 -1524.319762
49984    gdb_49985              O=CC1CC11CC(=O)O1       3.94758    0.949110    0.876030   3.4513   68.25 -0.2643 -0.0389  0.2254  1289.4970  0.110687 -457.779321 -457.771364 -457.770420 -457.812466  29.137 -1570.852065 -1579.191032 -1587.487956 -1468.625829
49985    gdb_49986              O=CC1NC11CC(=O)C1       3.78722    0.925070    0.848410   2.6064   71.47 -0.2552 -0.0466  0.2086  1333.8281  0.121730 -437.869444 -437.861065 -437.860121 -437.903479  30.685 -1615.134120 -1624.096831 -1632.986751 -1506.728803
49986    gdb_49987              O=CC1OC11CC(=O)C1       3.96567    0.922040    0.848090   1.0663   67.91 -0.2609 -0.0564  0.2045  1318.2748  0.108802 -457.751070 -457.742793 -457.741848 -457.784921  30.034 -1553.124308 -1561.262472 -1569.558769 -1451.341093
49987    gdb_49988              C1C(=O)CC12CN2C=O       4.73364    0.908670    0.849960   1.3002   71.76 -0.2552 -0.0417  0.2135  1319.5172  0.121963 -437.879753 -437.871436 -437.870492 -437.913541  30.338 -1621.603110 -1630.604727 -1639.494647 -1513.042798
49988    gdb_49989               O=CC1CC11CC2CC12       3.25787    1.110890    1.027730   3.6988   82.02 -0.2412 -0.0136  0.2275  1230.0196  0.158787 -385.856812 -385.848744 -385.847800 -385.889674  31.302 -1892.144830 -1903.969610 -1914.638518 -1763.511133
49989    gdb_49990               O=CC1CC11CC2CN12       3.28727    1.152460    1.068320   2.9853   78.07 -0.2413 -0.0204  0.2209  1179.9869  0.147039 -401.895313 -401.887372 -401.886428 -401.928054  30.464 -1767.700383 -1778.715676 -1788.791588 -1645.368131
49990    gdb_49991               O=CC1CC11CC2NC12       3.34699    1.103470    1.025300   4.9321   78.77 -0.2358 -0.0126  0.2232  1213.9548  0.147227 -401.892774 -401.884817 -401.883873 -401.925575  30.590 -1766.107138 -1777.112391 -1787.188303 -1643.812536
49991    gdb_49992               O=CC1CC11CC2OC12       3.39028    1.103070    1.025920   4.4396   74.58 -0.2479 -0.0193  0.2286  1194.7028  0.134456 -421.775843 -421.767978 -421.767034 -421.808637  29.835 -1705.002821 -1715.177252 -1724.660168 -1589.441391
49992    gdb_49993               O=CC1CC11CN2CC12       3.39056    1.100800    1.014680   2.1631   78.22 -0.2397 -0.0220  0.2177  1215.4453  0.147085 -401.892375 -401.884412 -401.883468 -401.925237  30.405 -1765.856762 -1776.858249 -1786.934161 -1643.600438
49993    gdb_49994               O=CC1CC11OC2CC12       3.38117    1.166350    1.060900   4.2335   74.70 -0.2387 -0.0152  0.2235  1167.0588  0.134267 -421.771393 -421.763529 -421.762585 -421.804130  30.029 -1702.210406 -1712.385465 -1721.868381 -1586.613208
49994    gdb_49995               O=CC1NC11CC2CC12       3.39207    1.098130    1.023620   3.7971   78.31 -0.2405 -0.0225  0.2181  1217.5155  0.147391 -401.897978 -401.890049 -401.889105 -401.930757  30.515 -1769.372695 -1780.395518 -1790.471430 -1647.064288
49995    gdb_49996               O=CC1NC11CC2NC12       3.48141    1.091390    1.021520   4.9287   75.03 -0.2402 -0.0220  0.2181  1201.1618  0.135788 -417.933188 -417.925367 -417.924423 -417.965907  29.828 -1642.863115 -1653.064529 -1662.547445 -1526.894432
49996    gdb_49997               O=CC1NC11CC2OC12       3.52159    1.091990    1.022820   4.0165   70.86 -0.2505 -0.0287  0.2218  1181.3965  0.122960 -437.815748 -437.808009 -437.807064 -437.848487  29.090 -1581.439397 -1590.803713 -1599.693006 -1472.220828
49997    gdb_49998               O=CC1NC11CN2CC12       3.53094    1.088560    1.011200   2.4084   74.66 -0.2385 -0.0308  0.2078  1202.9803  0.135655 -417.932903 -417.925088 -417.924144 -417.965656  29.624 -1642.684275 -1652.889454 -1662.372370 -1526.736927
49998    gdb_49999               O=CC1OC11CC2CC12       3.59123    1.078490    1.020720   3.2661   74.66 -0.2542 -0.0366  0.2176  1207.7592  0.134509 -421.780447 -421.772604 -421.771660 -421.813179  29.830 -1707.891873 -1718.080109 -1727.563025 -1592.291537
49999    gdb_50000               O=CC1OC11CC2NC12       3.73923    1.200790    1.127720   3.5622   70.80 -0.2443 -0.0385  0.2058  1101.3663  0.123010 -437.813461 -437.805731 -437.804787 -437.846069  28.958 -1580.004284 -1589.374248 -1598.264168 -1470.703511
50000    gdb_50001               O=CC1OC11CC2OC12       3.72003    1.075300    1.021470   3.1748   67.15 -0.2627 -0.0436  0.2192  1169.8516  0.110136 -457.697340 -457.689696 -457.688752 -457.730013  28.377 -1519.408249 -1527.943627 -1536.240551 -1416.885829
50001    gdb_50002               O=CC1OC11CN2CC12       3.75116    1.069250    1.008890   1.6463   71.04 -0.2504 -0.0452  0.2053  1192.9274  0.122852 -437.814561 -437.806857 -437.805913 -437.847206  28.896 -1580.694543 -1590.080823 -1598.970743 -1471.416989
50002    gdb_50003               O=CN1CC11CC2CC12       3.64570    1.195170    1.032370   3.8876   77.99 -0.2481  0.0048  0.2528  1173.9020  0.147614 -401.909929 -401.902030 -401.901086 -401.942633  30.157 -1776.872055 -1787.913703 -1797.989615 -1654.516585
50003    gdb_50004               O=CN1CC11CC2NC12       4.04428    1.089590    1.050400   4.9111   74.72 -0.2423  0.0046  0.2469  1174.1738  0.136091 -417.945107 -417.937317 -417.936373 -417.977832  29.414 -1650.342395 -1660.563262 -1670.046178 -1534.377477
50004    gdb_50005               O=CN1CC11CC2OC12       4.10805    1.088380    1.049840   3.9019   70.67 -0.2520 -0.0024  0.2496  1155.2788  0.123288 -437.827209 -437.819509 -437.818565 -437.859916  28.671 -1588.631277 -1598.020067 -1606.909987 -1479.392628
50005    gdb_50006               O=CN1CC11CN2CC12       3.80294    1.178260    1.027520   2.0999   74.30 -0.2509 -0.0041  0.2467  1157.8545  0.135989 -417.944734 -417.936973 -417.936029 -417.977370  29.211 -1650.108334 -1660.347398 -1669.830314 -1534.087568
50006    gdb_50007                O=CC1CC11CC=CC1       3.62932    1.024940    0.950130   3.3231   82.30 -0.2427 -0.0173  0.2254  1285.8082  0.159342 -385.901399 -385.893217 -385.892273 -385.934605  31.266 -1920.123574 -1931.876818 -1942.545726 -1791.705740
50007    gdb_50008                O=CC1CC11CN=CO1       3.58636    1.086730    1.003310   2.7136   70.98 -0.2474 -0.0335  0.2139  1189.7296  0.124006 -437.889423 -437.881589 -437.880644 -437.922583  28.718 -1627.671122 -1636.975826 -1645.865118 -1518.716735
50008    gdb_50009                O=CC1NC11CC=CC1       3.71369    1.034350    0.957770   3.3483   78.47 -0.2447 -0.0262  0.2184  1262.0017  0.147719 -401.943220 -401.935116 -401.934171 -401.976481  30.591 -1797.762457 -1808.675466 -1818.750750 -1675.756509
50009    gdb_50010                O=CC1OC11CC=CC1       3.90093    1.037220    0.954430   2.8333   74.88 -0.2559 -0.0397  0.2162  1245.5024  0.134791 -421.826299 -421.818276 -421.817331 -421.859473  29.967 -1736.664415 -1746.739700 -1756.221988 -1621.341439
50010    gdb_50011                O=CN1CC11CC=CC1       3.66894    1.130130    1.024610   3.6844   78.70 -0.2492 -0.0003  0.2489  1197.1835  0.147904 -401.953946 -401.945886 -401.944942 -401.987162  30.275 -1804.493118 -1815.433738 -1825.509650 -1682.458933
50011    gdb_50012                N=C1NCC11OC1C=O       2.92660    1.244950    1.031500   4.9051   69.41 -0.2516 -0.0413  0.2103  1148.1199  0.111172 -453.911935 -453.903687 -453.902743 -453.945179  29.921 -1493.193434 -1501.349168 -1509.646092 -1390.669131
50012    gdb_50013                N=C1OCC11CC1C=O       2.82130    1.210400    1.040070   3.9000   72.27 -0.2495 -0.0277  0.2218  1168.6595  0.123590 -437.875894 -437.867757 -437.866813 -437.909100  29.799 -1619.181553 -1628.296121 -1637.186041 -1510.256031
50013    gdb_50014                N=C1OCC11CN1C=O       3.16149    1.270270    1.053730   3.8507   69.09 -0.2647 -0.0164  0.2484  1116.7686  0.112080 -453.924880 -453.916908 -453.915964 -453.957917  28.748 -1501.316538 -1509.645464 -1517.942388 -1398.662340
50014    gdb_50015                N=C1OCC11NC1C=O       2.86290    1.219520    1.037530   4.3890   68.75 -0.2548 -0.0375  0.2174  1152.0432  0.111815 -453.911761 -453.903727 -453.902783 -453.944963  29.117 -1493.084247 -1501.374268 -1509.671192 -1390.533589
50015    gdb_50016                N=C1OCC11OC1C=O       2.97038    1.224210    1.029730   3.2096   65.10 -0.2666 -0.0523  0.2143  1136.7069  0.099077 -473.792776 -473.784854 -473.783910 -473.825870  28.367 -1430.691027 -1438.162777 -1445.866705 -1334.810162
50016    gdb_50017                N=CN1CC11COC1=O       3.13823    1.315350    1.076070   2.8316   68.88 -0.2611 -0.0191  0.2421  1102.6212  0.112633 -453.931389 -453.923501 -453.922557 -453.964318  28.505 -1505.400994 -1513.782631 -1522.079555 -1402.679025
50017    gdb_50018                O=CC1CC11CCC1=O       2.99309    1.078070    0.982380   3.5850   76.66 -0.2528 -0.0491  0.2037  1246.4905  0.134069 -421.834321 -421.825796 -421.824852 -421.868233  31.040 -1741.698293 -1751.458568 -1760.941484 -1626.838418
50018    gdb_50019                O=CC1CC11CNC1=O       3.14247    1.068260    0.984460   4.2238   72.70 -0.2578 -0.0326  0.2252  1222.6947  0.123348 -437.900117 -437.891633 -437.890689 -437.933940  30.357 -1634.381703 -1643.278526 -1652.168446 -1525.843354
50019    gdb_50020                O=CC1CC11COC1=O       3.22952    1.058380    0.982160   3.7474   68.03 -0.2701 -0.0469  0.2232  1208.3059  0.111545 -457.779603 -457.771617 -457.770672 -457.812840  28.669 -1571.029022 -1579.349792 -1587.646088 -1468.860517
50020    gdb_50021                O=CC1CC11NCC1=O       3.03353    1.087200    1.002350   4.2135   73.18 -0.2426 -0.0500  0.1926  1217.3635  0.122642 -437.869405 -437.861029 -437.860085 -437.903064  30.400 -1615.109647 -1624.074241 -1632.964161 -1506.468386
50021    gdb_50022                O=CC1CC11OCC1=O       3.10119    1.093870    1.013300   2.7836   69.83 -0.2553 -0.0565  0.1989  1193.7416  0.109867 -457.747987 -457.739757 -457.738813 -457.781529  29.523 -1551.189698 -1559.357355 -1567.654279 -1449.212583
50022    gdb_50023                O=CC1NC11CCC1=O       3.04264    1.093210    0.990930   2.5376   73.14 -0.2599 -0.0607  0.1992  1220.4102  0.122590 -437.874437 -437.866037 -437.865093 -437.908250  30.269 -1618.267272 -1627.216806 -1636.106726 -1509.722648
50023    gdb_50024                O=CC1NC11CNC1=O       3.22449    1.073140    0.984800   3.4095   68.99 -0.2611 -0.0416  0.2194  1203.9534  0.111978 -453.940476 -453.932161 -453.931217 -453.974084  29.553 -1511.103168 -1519.216859 -1527.513783 -1408.807278
50024    gdb_50025                O=CC1NC11COC1=O       3.30014    1.064360    0.985380   2.3879   64.50 -0.2729 -0.0566  0.2163  1188.5617  0.100048 -473.818904 -473.811043 -473.810099 -473.852060  27.918 -1447.086582 -1454.596610 -1462.300538 -1351.244623
50025    gdb_50026                O=CC1OC11CCC1=O       3.14649    1.082000    0.981670   3.1617   69.37 -0.2605 -0.0710  0.1895  1213.2362  0.109563 -457.750402 -457.742095 -457.741151 -457.784148  29.657 -1552.705132 -1560.824471 -1569.121395 -1450.856029
50026    gdb_50027                O=CC1OC11CNC1=O       3.35383    1.064640    0.974760   4.0616   65.46 -0.2665 -0.0561  0.2105  1195.9596  0.099019 -473.816574 -473.808375 -473.807430 -473.850051  28.892 -1445.624486 -1452.922416 -1460.625716 -1349.983957
50027    gdb_50028                O=CC1OC11COC1=O       3.44890    1.055440    0.973070   2.8288   60.97 -0.2845 -0.0707  0.2138  1181.4091  0.087043 -493.694318 -493.686545 -493.685600 -493.727404  27.278 -1381.178684 -1387.855380 -1394.965685 -1292.030363
50028    gdb_50029                O=CN1CC11CCC1=O       3.12158    1.271710    1.044900   4.6819   72.82 -0.2527 -0.0490  0.2037  1143.8078  0.122690 -437.883036 -437.874704 -437.873760 -437.916612  30.009 -1623.663222 -1632.655426 -1641.545346 -1514.969878
50029    gdb_50030                O=CN1CC11CNC1=O       3.09959    1.286090    1.059520   5.5685   68.94 -0.2551 -0.0091  0.2460  1113.6811  0.112068 -453.949293 -453.941021 -453.940077 -453.982750  29.296 -1516.635915 -1524.776589 -1533.073513 -1414.245271
50030    gdb_50031                O=CN1CC11COC1=O       3.18438    1.273670    1.057280   4.1983   64.39 -0.2727 -0.0303  0.2424  1098.1867  0.100142 -473.827910 -473.820098 -473.819154 -473.860895  27.655 -1452.737928 -1460.278704 -1467.982632 -1356.788665
50031    gdb_50032                O=CC1CC11CCC=C1       3.50337    1.030840    0.954890   3.4284   84.59 -0.2314 -0.0207  0.2108  1290.9801  0.159364 -385.903229 -385.894936 -385.893992 -385.936622  31.454 -1921.271916 -1932.955506 -1943.624414 -1792.971426
50032    gdb_50033                O=CC1CC11COC=N1       3.54471    1.089330    1.000580   3.0505   72.27 -0.2426 -0.0322  0.2104  1189.7795  0.124330 -437.891946 -437.884140 -437.883196 -437.925044  28.605 -1629.254327 -1638.576601 -1647.466521 -1520.261034
50033    gdb_50034                O=CC1CC11OCC=C1       3.30038    1.142180    1.039260   4.0500   78.45 -0.2244 -0.0206  0.2038  1190.5733  0.134893 -421.822922 -421.814867 -421.813922 -421.856066  30.097 -1734.545318 -1744.600522 -1754.082810 -1619.203516
50034    gdb_50035                O=CC1NC11CCC=C1       3.58653    1.040720    0.961160   3.4912   81.24 -0.2338 -0.0290  0.2048  1267.2158  0.147919 -401.946062 -401.937870 -401.936925 -401.979553  30.668 -1799.545837 -1810.403626 -1820.478910 -1677.684217
50035    gdb_50036                O=CC1OC11CCC=C1       3.60451    1.055770    0.967860   3.1866   77.14 -0.2485 -0.0413  0.2073  1245.3032  0.134989 -421.828399 -421.820245 -421.819301 -421.862280  29.987 -1737.982184 -1747.975265 -1757.458181 -1623.102857
50036    gdb_50037                O=CN1CC11CCC=C1       3.84056    1.098000    0.993700   3.9125   81.02 -0.2419 -0.0005  0.2414  1225.6482  0.147987 -401.957554 -401.949369 -401.948425 -401.991100  30.371 -1806.757171 -1817.619352 -1827.695264 -1684.930063
50037    gdb_50038                 O=CC1CC11CCCC1       3.51909    0.984150    0.902640   3.5195   84.42 -0.2421 -0.0153  0.2268  1366.9087  0.183275 -387.108832 -387.100150 -387.099206 -387.143095  32.876 -2049.947029 -2063.163623 -2075.018523 -1908.821510
50038    gdb_50039                 O=CC1CC11CCCO1       3.17130    1.062830    0.994920   3.6243   78.15 -0.2344 -0.0183  0.2161  1269.5099  0.158992 -423.030352 -423.021886 -423.020942 -423.064803  31.488 -1864.366890 -1875.941293 -1886.610201 -1736.474280
50039    gdb_50040                 O=CC1CC11CCOC1       3.51175    0.999240    0.920750   2.1650   77.12 -0.2496 -0.0232  0.2264  1308.5980  0.159507 -423.025396 -423.017010 -423.016066 -423.059326  31.141 -1861.256955 -1872.881559 -1883.550467 -1733.037413
50040    gdb_50041                 O=CC1CC11COCO1       3.28232    1.078000    1.000820   2.2529   70.66 -0.2467 -0.0276  0.2191  1217.5577  0.135093 -458.949513 -458.941294 -458.940350 -458.983522  29.771 -1677.306457 -1687.258122 -1696.741038 -1562.251426
50041    gdb_50042                 O=CC1NC11CCCC1       3.56246    0.996310    0.912910   3.5627   80.56 -0.2438 -0.0241  0.2197  1340.5455  0.171777 -403.150777 -403.142249 -403.141305 -403.184805  32.131 -1927.663722 -1940.087773 -1951.349677 -1792.768113
50042    gdb_50043                 O=CC1NC11CCOC1       3.66187    1.000520    0.923660   1.8813   73.31 -0.2509 -0.0314  0.2195  1287.9915  0.147891 -439.066621 -439.058336 -439.057392 -439.100463  30.441 -1738.521842 -1749.320644 -1759.396557 -1616.624454
50043    gdb_50044                 O=CC1OC11CCCC1       3.47323    1.164060    0.991530   3.3225   76.76 -0.2549 -0.0397  0.2152  1227.6275  0.158806 -423.031937 -423.023523 -423.022579 -423.065616  31.387 -1865.361491 -1876.968525 -1887.637433 -1736.984445
50044    gdb_50045                 O=CC1OC11CCOC1       3.79716    1.005740    0.924310   1.7073   69.77 -0.2608 -0.0450  0.2158  1269.4996  0.134950 -458.949280 -458.941102 -458.940158 -458.982866  29.816 -1677.160247 -1687.137640 -1696.620556 -1561.839781
50045    gdb_50046               C1CCC2(C1)CN2C=O       3.54248    1.085970    0.972790   3.8534   80.60 -0.2470  0.0016  0.2487  1273.4306  0.171950 -403.161853 -403.153365 -403.152421 -403.195909  31.805 -1934.614012 -1947.063163 -1958.325067 -1799.735973
50046    gdb_50047                 O=CN1CC11CCOC1       3.80748    1.067400    0.966890   2.2248   73.41 -0.2557 -0.0067  0.2490  1233.5724  0.148015 -439.077712 -439.069456 -439.068512 -439.111484  30.167 -1745.481544 -1756.298545 -1766.374457 -1623.540231
50047    gdb_50048                 O=CC1CC1C#CC#C       3.11379    0.786860    0.658380   2.8424   91.38 -0.2415 -0.0336  0.2079  1625.5990  0.109940 -383.433183 -383.424235 -383.423291 -383.467648  32.259 -1626.999060 -1634.717421 -1643.014345 -1526.113183
50048    gdb_50049                 O=CC1CC1C#CC#N       3.12837    0.783160    0.656650   5.3586   83.81 -0.2673 -0.0554  0.2119  1596.0450  0.099725 -399.532468 -399.523897 -399.522953 -399.566817  29.999 -1540.697120 -1547.762871 -1555.466799 -1446.115826
50049    gdb_50050                 O=CC1NC1C#CC#C       3.17731    0.784670    0.657260   2.8699   87.25 -0.2466 -0.0420  0.2046  1610.2422  0.098429 -399.468349 -399.459538 -399.458594 -399.502794  31.410 -1500.461870 -1507.377019 -1515.080947 -1405.940817
50050    gdb_50051                 O=CC1NC1C#CC#N       3.19049    0.781060    0.655480   5.5747   79.56 -0.2703 -0.0634  0.2069  1580.8393  0.088152 -415.566719 -415.558270 -415.557326 -415.601055  29.205 -1413.585759 -1419.838886 -1426.949818 -1325.373682
50051    gdb_50052                 O=CC1OC1C#CC#C       3.27046    0.783790    0.659660   2.2879   83.24 -0.2587 -0.0557  0.2030  1588.0138  0.085416 -419.347625 -419.338876 -419.337931 -419.382048  30.745 -1436.977412 -1443.042914 -1450.153219 -1349.180118
50052    gdb_50053                 O=CC1OC1C#CC#N       3.27579    0.781300    0.658260   3.6161   75.54 -0.2822 -0.0780  0.2042  1557.9978  0.075189 -435.444314 -435.435940 -435.434996 -435.478606  28.508 -1349.046459 -1354.458096 -1360.976032 -1267.544335
50053    gdb_50054                 O=CN1CC1C#CC#C       3.47866    0.805270    0.695170   2.9036   87.40 -0.2500 -0.0374  0.2125  1544.8301  0.098595 -399.480716 -399.471941 -399.470997 -399.515055  31.062 -1508.222274 -1515.160014 -1522.863942 -1413.634705
50054    gdb_50055                 O=CN1CC1C#CC#N       3.48931    0.803000    0.694370   4.4230   79.92 -0.2787 -0.0645  0.2142  1514.0707  0.088356 -415.578427 -415.570032 -415.569088 -415.612634  28.822 -1420.932635 -1427.219647 -1434.330579 -1332.639608
50055    gdb_50056               N=C(C#N)N1CC1C=O       2.27619    1.622950    1.254590   6.3098   70.22 -0.2712 -0.0698  0.2014  1016.9075  0.099551 -432.846515 -432.838026 -432.837082 -432.880326  29.481 -1440.213476 -1447.329428 -1455.033356 -1344.678368
50056    gdb_50057               O=CC1CC1C(=O)C#C       3.03273    0.973220    0.908960   4.2453   75.97 -0.2487 -0.0764  0.1722  1308.7091  0.109611 -420.599688 -420.590760 -420.589816 -420.634421  31.589 -1594.806593 -1602.536877 -1610.833801 -1493.832865
50057    gdb_50058               O=CC1CC1C(=O)C#N       3.10210    0.961580    0.898910   3.9346   70.48 -0.2660 -0.1045  0.1615  1291.9084  0.098875 -436.698312 -436.689646 -436.688701 -436.732992  29.857 -1508.089870 -1515.095380 -1522.798681 -1413.460257
50058    gdb_50059               O=CC1CN1C(=O)C#C       2.87117    1.300150    1.168270   4.0116   71.35 -0.2613 -0.0589  0.2024  1078.5854  0.097897 -436.643926 -436.635199 -436.634254 -436.678021  30.444 -1473.962165 -1480.929398 -1488.632698 -1378.965460
50059    gdb_50060               O=CC1CN1C(=O)C#N       2.87298    1.313250    1.172570   5.7785   66.00 -0.2839 -0.0798  0.2041  1052.6208  0.087383 -452.743994 -452.735591 -452.734647 -452.777862  28.630 -1388.151564 -1394.432930 -1401.543862 -1299.389789
50060    gdb_50061               O=CC1NC1C(=O)C#C       3.33522    0.968760    0.888140   5.0999   72.37 -0.2519 -0.0820  0.1698  1296.6514  0.097927 -436.633034 -436.624161 -436.623217 -436.668405  30.819 -1467.127337 -1474.002953 -1481.706881 -1372.931334
50061    gdb_50062               O=CC1NC1C(=O)C#N       3.24960    0.967920    0.894520   4.1034   66.73 -0.2696 -0.1107  0.1589  1271.6104  0.087231 -452.731113 -452.722533 -452.721589 -452.766117  29.080 -1380.068621 -1386.238917 -1393.349849 -1292.019696
50062    gdb_50063               O=CC1OC1C(=O)C#C       3.02005    1.001640    0.937520   4.1425   68.07 -0.2652 -0.0916  0.1736  1253.7532  0.085032 -456.511569 -456.502829 -456.501885 -456.546297  30.060 -1403.177895 -1409.248417 -1416.359349 -1315.315967
50063    gdb_50064               O=CC1OC1C(=O)C#N       3.01182    1.000150    0.935580   2.3067   62.65 -0.2828 -0.1211  0.1617  1231.8494  0.074261 -472.608022 -472.599547 -472.598603 -472.642609  28.367 -1315.098849 -1320.446481 -1326.964417 -1233.525817
50064    gdb_50065               O=CN1CC1C(=O)C#C       4.37929    0.991530    0.877010   5.4001   73.14 -0.2578 -0.0837  0.1742  1260.3277  0.098181 -436.647583 -436.638890 -436.637945 -436.681922  30.338 -1476.256966 -1483.245533 -1490.948834 -1381.413373
50065    gdb_50066               O=CN1CC1C(=O)C#N       4.37694    0.987180    0.872790   2.7126   67.65 -0.2763 -0.1124  0.1639  1239.1170  0.087434 -452.744830 -452.736403 -452.735459 -452.779052  28.634 -1388.676162 -1394.942467 -1402.053399 -1300.136525
50066    gdb_50067               N=C(C=O)N1CC1C=O       2.62410    1.394230    1.186730   3.9147   69.94 -0.2558 -0.0718  0.1840  1066.3500  0.110453 -453.925424 -453.916781 -453.915837 -453.959395  30.194 -1501.657902 -1509.565771 -1517.862695 -1399.589799
50067    gdb_50068               O=CC1CC1C(=O)C=O       2.91617    0.962310    0.925760   2.7459   69.11 -0.2517 -0.1090  0.1427  1299.9627  0.109738 -457.775993 -457.767150 -457.766206 -457.810828  30.532 -1568.763715 -1576.546709 -1584.843633 -1467.597969
50068    gdb_50069               O=CC1CN1C(=O)C=O       2.67615    1.392060    1.189310   3.2537   65.31 -0.2552 -0.0871  0.1681  1050.3634  0.098006 -473.821663 -473.813018 -473.812074 -473.855808  29.446 -1448.817880 -1455.835940 -1463.539868 -1353.596526
50069    gdb_50070               O=CC1NC1C(=O)C=O       3.10471    0.978560    0.905780   2.8591   65.44 -0.2563 -0.1140  0.1423  1280.7292  0.098086 -473.808967 -473.800197 -473.799252 -473.844138  29.776 -1440.851025 -1447.790647 -1455.493948 -1346.273496
50070    gdb_50071               O=CC1OC1C(=O)C=O       2.89888    0.990420    0.963330   1.7149   61.33 -0.2686 -0.1234  0.1452  1242.2743  0.085084 -493.686036 -493.677352 -493.676408 -493.720927  29.103 -1375.981655 -1382.086690 -1389.197622 -1287.965988
50071    gdb_50072               O=CN1CC1C(=O)C=O       3.97392    1.008580    0.882070   2.7242   66.23 -0.2602 -0.1173  0.1429  1248.6203  0.098217 -473.822560 -473.813914 -473.812970 -473.857092  29.373 -1449.380755 -1456.398188 -1464.102116 -1354.402248
50072    gdb_50073                 O=CC1CC1C1CCC1       3.08599    0.949330    0.786820   3.2997   85.06 -0.2438 -0.0153  0.2285  1485.8646  0.182346 -387.079122 -387.070154 -387.069210 -387.113779  33.408 -2031.303736 -2044.340863 -2056.195763 -1890.425456
50073    gdb_50074                 O=CC1CC1C1CCO1       3.38705    1.031800    0.904560   4.8634   77.33 -0.2349 -0.0093  0.2256  1322.2302  0.158771 -423.002453 -422.993737 -422.992793 -423.036798  31.586 -1846.860016 -1858.277542 -1868.946450 -1718.900891
50074    gdb_50075                 O=CC1CC1C1COC1       3.24614    0.933400    0.781870   2.8807   77.23 -0.2511 -0.0239  0.2272  1442.2327  0.158525 -422.995909 -422.987054 -422.986110 -423.031045  31.587 -1842.753597 -1854.083900 -1864.752808 -1715.290831
50075    gdb_50076                 O=CC1CN1C1CCC1       3.19127    1.012830    0.829040   2.8548   82.51 -0.2387 -0.0286  0.2100  1405.4670  0.170275 -403.111997 -403.103224 -403.102279 -403.146241  32.580 -1903.328923 -1915.599234 -1926.860511 -1768.568856
50076    gdb_50077                 O=CC1CN1C1COC1       3.33839    0.999710    0.826650   2.8147   74.72 -0.2491 -0.0384  0.2107  1360.7151  0.146347 -439.027239 -439.018560 -439.017615 -439.062034  30.799 -1713.809283 -1724.360847 -1734.436131 -1592.509910
50077    gdb_50078                 O=CC1NC1C1CCC1       3.15274    0.949900    0.790900   3.1890   81.29 -0.2469 -0.0252  0.2216  1464.6895  0.170875 -403.118842 -403.109981 -403.109037 -403.153629  32.611 -1907.624222 -1919.839313 -1931.101217 -1773.204892
50078    gdb_50079                 O=CC1NC1C1CCO1       3.15215    1.163720    0.980490   4.7083   73.42 -0.2372 -0.0164  0.2209  1226.7750  0.147326 -439.040771 -439.032162 -439.031218 -439.075631  30.665 -1722.300734 -1732.896224 -1742.972136 -1601.042150
50079    gdb_50080                 O=CC1NC1C1COC1       3.33935    0.935290    0.788810   2.5437   73.44 -0.2536 -0.0337  0.2199  1417.2421  0.146984 -439.035578 -439.026790 -439.025846 -439.071094  30.804 -1719.042080 -1729.525246 -1739.601158 -1598.195142
50080    gdb_50081                 O=CC1OC1C1CCC1       3.10416    1.048780    0.930620   3.0341   77.52 -0.2585 -0.0421  0.2163  1321.9884  0.158183 -422.997936 -422.989228 -422.988283 -423.032260  31.663 -1844.025558 -1855.448104 -1866.116385 -1716.053255
50081    gdb_50082                 O=CC1OC1C1CCO1       3.16177    1.200470    1.006000   3.9492   69.68 -0.2483 -0.0288  0.2196  1189.0831  0.134442 -458.921697 -458.913192 -458.912248 -458.956466  29.910 -1659.851666 -1669.623864 -1679.106780 -1545.273543
50082    gdb_50083                 O=CC1OC1C1COC1       3.34443    1.025180    0.925720   2.6770   69.70 -0.2540 -0.0512  0.2029  1277.8845  0.134333 -458.914511 -458.905903 -458.904959 -458.949442  29.836 -1655.342387 -1665.049951 -1674.532867 -1540.865920
50083    gdb_50084                 O=CN1CC1C1CCC1       2.69150    1.213050    1.030330   3.7346   80.25 -0.2477  0.0086  0.2563  1239.3236  0.171392 -403.128490 -403.119836 -403.118892 -403.162372  32.079 -1913.678429 -1926.023414 -1937.285318 -1778.691203
50084    gdb_50085                 O=CN1CC1C1CCO1       3.75788    0.957670    0.855260   3.4444   74.44 -0.2524 -0.0003  0.2521  1358.6948  0.147249 -439.052080 -439.043472 -439.042528 -439.086629  30.476 -1729.397234 -1739.993351 -1750.069263 -1607.943494
50085    gdb_50086                 O=CN1CC1C1COC1       2.61746    1.411410    1.123280   4.5396   72.49 -0.2514  0.0062  0.2576  1116.5144  0.147619 -439.044968 -439.036532 -439.035588 -439.078837  30.228 -1724.934390 -1735.638438 -1745.714350 -1603.053944
50086    gdb_50087                 O=CC1CC1CC1CC1       3.91735    0.739230    0.683840   3.4253   84.78 -0.2442 -0.0156  0.2286  1683.2159  0.181698 -387.075113 -387.065802 -387.064858 -387.110329  34.369 -2028.788053 -2041.609944 -2053.464844 -1888.260550
50087    gdb_50088                 O=CC1CC1CC1CO1       4.26535    0.714960    0.660870   3.0756   78.30 -0.2481 -0.0199  0.2282  1676.0140  0.157697 -422.998212 -422.989133 -422.988189 -423.033327  32.632 -1844.198750 -1855.388491 -1866.057399 -1716.722807
50088    gdb_50089                 O=CC1CC1CN1CC1       4.00475    0.770080    0.707670   3.1634   82.06 -0.2405 -0.0181  0.2224  1611.2229  0.169918 -403.108756 -403.099645 -403.098701 -403.143653  33.308 -1901.295167 -1913.353380 -1924.615284 -1766.944862
50089    gdb_50090                 O=CC1CC1OC1CC1       2.42662    1.221830    0.898540   2.9966   77.37 -0.2409 -0.0170  0.2239  1314.6385  0.157183 -422.992254 -422.983286 -422.982342 -423.026981  32.991 -1840.460052 -1851.719446 -1862.388354 -1712.740635
50090    gdb_50091                 O=CC1CN1CC1CC1       4.24308    0.760490    0.703360   3.0273   82.57 -0.2396 -0.0292  0.2104  1624.9131  0.169669 -403.106558 -403.097417 -403.096473 -403.141450  33.494 -1899.915902 -1911.955290 -1923.217194 -1765.562460
50091    gdb_50092                 O=CC1CN1CC1CN1       4.49014    0.803260    0.753850   0.9839   78.43 -0.2440 -0.0389  0.2051  1512.6374  0.158782 -419.145627 -419.136705 -419.135761 -419.180374  32.319 -1775.827880 -1787.115512 -1797.784420 -1647.760823
50092    gdb_50093                 O=CC1CN1CC1CO1       4.36716    0.751230    0.694410   2.9679   74.91 -0.2481 -0.0358  0.2123  1587.9084  0.145649 -439.027325 -439.018394 -439.017450 -439.062287  31.761 -1713.863248 -1724.256680 -1734.332592 -1592.668670
50093    gdb_50094                 O=CC1NC1CC1CC1       4.00300    0.756850    0.702870   3.2805   81.16 -0.2476 -0.0259  0.2217  1633.7990  0.170218 -403.115651 -403.106459 -403.105515 -403.150838  33.583 -1905.621841 -1917.629226 -1928.891130 -1771.453514
50094    gdb_50095                 O=CC1NC1CC1CO1       4.49618    0.721510    0.668400   2.2707   74.51 -0.2514 -0.0302  0.2212  1642.5011  0.146262 -439.038752 -439.029782 -439.028838 -439.073942  31.835 -1721.033794 -1731.402753 -1741.478665 -1599.982288
50095    gdb_50096                 O=CC1NC1CN1CC1       4.06729    0.790490    0.730450   2.5767   78.38 -0.2409 -0.0284  0.2125  1559.4635  0.158519 -419.149566 -419.140587 -419.139642 -419.184430  32.498 -1778.299638 -1789.551502 -1800.219782 -1650.305999
50096    gdb_50097                 O=CC1OC1CC1CC1       4.03312    0.772490    0.723760   2.7600   77.50 -0.2594 -0.0402  0.2192  1588.1996  0.157290 -422.996280 -422.987159 -422.986215 -423.031543  32.860 -1842.986403 -1854.149788 -1864.818696 -1715.603331
50097    gdb_50098                 O=CC1OC1CC1CO1       4.70178    0.724560    0.673630   2.4262   70.88 -0.2633 -0.0446  0.2188  1617.1929  0.133289 -458.918623 -458.909724 -458.908780 -458.953860  31.133 -1657.922704 -1667.447663 -1676.930579 -1543.638255
50098    gdb_50099                 O=CC1OC1CN1CC1       4.14038    0.802770    0.746620   2.2455   74.79 -0.2471 -0.0427  0.2044  1521.9838  0.145609 -439.029535 -439.020649 -439.019705 -439.064346  31.766 -1715.250043 -1725.671713 -1735.747625 -1593.960711
50099    gdb_50100                 O=CN1CC1CC1CC1       3.48530    0.848290    0.758810   3.6670   81.44 -0.2489  0.0039  0.2528  1540.6095  0.170493 -403.127752 -403.118679 -403.117735 -403.162582  33.115 -1913.215328 -1925.297386 -1936.559290 -1778.822980
50100    gdb_50101                 O=CN1CC1CC1CO1       2.80320    1.132070    0.899870   4.9396   73.68 -0.2444  0.0088  0.2533  1298.3692  0.146603 -439.050707 -439.041938 -439.040994 -439.085118  31.366 -1728.535664 -1739.030752 -1749.106664 -1606.995328
50101    gdb_50102                 O=CN1CC1CN1CC1       3.34149    0.942380    0.823220   4.5904   78.55 -0.2412  0.0089  0.2501  1426.0448  0.158754 -419.161437 -419.152547 -419.151603 -419.196136  32.026 -1785.748797 -1797.056509 -1807.725417 -1657.651620
50102    gdb_50103                  O=CC1CC1CCC#C       3.61900    0.678100    0.601040   3.0317   83.92 -0.2485 -0.0201  0.2284  1802.8842  0.156685 -385.855886 -385.846161 -385.845217 -385.891521  35.024 -1891.563757 -1902.348754 -1913.017662 -1764.670142
50103    gdb_50104                  O=CC1CC1CCC#N       3.67498    0.673940    0.599410   4.3638   78.82 -0.2577 -0.0296  0.2281  1772.1629  0.146483 -401.963617 -401.954271 -401.953327 -401.999064  32.906 -1810.561758 -1820.695401 -1830.771313 -1689.927545
50104    gdb_50105                  O=CC1CC1NCC#N       2.75446    0.882620    0.723000   4.9155   75.20 -0.2497 -0.0281  0.2216  1514.5356  0.135005 -417.999431 -417.990258 -417.989314 -418.034736  32.214 -1684.431194 -1693.784215 -1703.267131 -1570.085249
50105    gdb_50106                  O=CC1CC1OCC#C       1.97059    1.591070    0.960210   3.0679   74.60 -0.2390 -0.0118  0.2272  1204.2703  0.132554 -421.768345 -421.759063 -421.758119 -421.803239  33.323 -1700.297759 -1709.583010 -1719.065926 -1586.054098
50106    gdb_50107                  O=CC1CC1OCC#N       2.02962    1.497070    0.942830   5.8226   70.24 -0.2476 -0.0217  0.2259  1206.4499  0.122099 -437.871619 -437.862627 -437.861683 -437.906629  31.372 -1616.498952 -1625.077000 -1633.966920 -1508.705456
50107    gdb_50108                  O=CC1CN1CCC#C       3.81689    0.700890    0.621420   2.5151   81.35 -0.2461 -0.0341  0.2120  1735.8099  0.144673 -401.886999 -401.877427 -401.876483 -401.922470  34.137 -1762.483273 -1772.475099 -1782.551011 -1641.864121
50108    gdb_50109                  O=CC1CN1CCC#N       3.88395    0.695510    0.618840   3.6437   76.25 -0.2584 -0.0440  0.2143  1707.7217  0.134420 -417.994383 -417.985179 -417.984234 -418.029687  32.054 -1681.263528 -1690.597097 -1700.079386 -1566.916956
50109    gdb_50110                  O=CC1NC1CCC#C       3.72508    0.686290    0.610010   3.0455   80.25 -0.2520 -0.0307  0.2213  1765.4753  0.145242 -401.896039 -401.886430 -401.885485 -401.931712  34.217 -1768.155955 -1778.124563 -1788.199847 -1647.663559
50110    gdb_50111                  O=CC1NC1CCC#N       3.78195    0.683860    0.610230   4.8795   75.14 -0.2619 -0.0405  0.2214  1730.7930  0.135036 -418.003814 -417.994583 -417.993639 -418.039327  32.093 -1687.181566 -1696.498192 -1705.981108 -1572.966143
50111    gdb_50112                  O=CC1OC1CCC#C       3.82898    0.692690    0.617980   2.2209   76.48 -0.2638 -0.0450  0.2188  1732.1670  0.132328 -421.776387 -421.766861 -421.765917 -421.812090  33.476 -1705.344186 -1714.476325 -1723.959241 -1591.608180
50112    gdb_50113                  O=CC1OC1CCC#N       3.88128    0.691240    0.619080   3.2315   71.39 -0.2737 -0.0551  0.2186  1696.0190  0.122085 -437.883553 -437.874393 -437.873449 -437.919141  31.372 -1623.987644 -1632.460271 -1641.350191 -1516.556849
50113    gdb_50114                  O=CN1CC1CCC#C       3.27145    0.795820    0.698370   3.3118   79.98 -0.2545 -0.0016  0.2529  1595.3083  0.145501 -401.907171 -401.897714 -401.896770 -401.942415  33.748 -1775.141385 -1785.205374 -1795.281286 -1654.379788
50114    gdb_50115                  O=CN1CC1CCC#N       3.30564    0.792160    0.695950   4.0117   74.95 -0.2654 -0.0127  0.2527  1566.1572  0.135246 -418.014220 -418.005129 -418.004184 -418.049311  31.663 -1693.711424 -1703.115902 -1712.598190 -1579.231193
50115    gdb_50116              O=CC1CC2(CC12)C#C       4.82751    0.989130    0.950830   2.3157   81.39 -0.2346 -0.0276  0.2071  1245.6151  0.134129 -384.637546 -384.629073 -384.628129 -384.670902  31.817 -1754.896062 -1764.689595 -1774.172511 -1639.943316
50116    gdb_50117              O=CC1CC2(CC12)C#N       5.40340    0.891320    0.836530   2.1711   75.86 -0.2591 -0.0456  0.2135  1322.7761  0.123999 -400.741200 -400.733042 -400.732098 -400.774654  29.737 -1671.335709 -1680.437727 -1689.327647 -1562.821832
50117    gdb_50118              O=CC1CC2(CN12)C#C       5.07121    1.007050    0.958560   1.1562   77.49 -0.2465 -0.0403  0.2062  1216.0201  0.122203 -400.671184 -400.662798 -400.661854 -400.704644  31.018 -1627.400038 -1636.358984 -1645.248904 -1518.889927
50118    gdb_50119              O=CC1CC2(CN12)C#N       5.05078    1.013600    0.965890   2.8121   71.39 -0.2727 -0.0566  0.2161  1183.9788  0.112009 -416.775174 -416.767161 -416.766217 -416.808488  28.864 -1544.050528 -1552.354355 -1560.651279 -1441.826174
50119    gdb_50120              O=CC1CC2(NC12)C#C       5.88097    0.893570    0.842010   3.4473   79.11 -0.2283 -0.0278  0.2005  1325.9569  0.122666 -400.674850 -400.666475 -400.665531 -400.708207  31.161 -1629.700486 -1638.666335 -1647.556255 -1521.125742
50120    gdb_50121              O=CC1CC2(NC12)C#N       5.86827    0.895570    0.843760   1.0645   73.03 -0.2504 -0.0435  0.2070  1296.5460  0.112402 -416.778584 -416.770568 -416.769624 -416.811819  29.023 -1546.190334 -1554.492278 -1562.789202 -1443.916407
50121    gdb_50122              O=CC1CC2(OC12)C#C       6.14816    0.896430    0.846500   2.9960   75.07 -0.2446 -0.0346  0.2100  1306.9199  0.109725 -420.555854 -420.547585 -420.546640 -420.589142  30.409 -1567.300364 -1575.444176 -1583.740472 -1465.419885
50122    gdb_50123              O=CC1CC2(OC12)C#N       6.14094    0.897890    0.847920   1.4522   69.05 -0.2641 -0.0510  0.2131  1278.2927  0.099378 -436.657691 -436.649760 -436.648816 -436.690860  28.361 -1482.599827 -1490.066556 -1497.770484 -1387.022048
50123    gdb_50124              O=CC1NC2(CC12)C#C       5.30758    0.922590    0.865330   2.7297   78.77 -0.2290 -0.0356  0.1934  1304.5723  0.122397 -400.668339 -400.659914 -400.658970 -400.701809  31.433 -1625.614775 -1634.549248 -1643.439168 -1517.110939
50124    gdb_50125              O=CC1NC2(CC12)C#N       5.32627    0.923840    0.868040   1.4096   72.50 -0.2553 -0.0515  0.2038  1275.2974  0.112156 -416.772365 -416.764300 -416.763355 -416.805740  29.279 -1542.287855 -1550.559051 -1558.855348 -1440.101780
50125    gdb_50126              O=CC1OC2(CC12)C#C       4.83148    1.048290    1.004400   3.5782   74.81 -0.2425 -0.0377  0.2048  1173.4212  0.109613 -420.547051 -420.538875 -420.537931 -420.580071  30.282 -1561.776402 -1569.978572 -1578.275496 -1459.727751
50126    gdb_50127              O=CC1OC2(CC12)C#N       4.83444    1.053660    1.010350   4.5233   68.56 -0.2706 -0.0551  0.2154  1143.1511  0.099349 -436.649839 -436.642019 -436.641075 -436.682704  28.181 -1477.672626 -1485.209009 -1492.912937 -1381.904085
50127    gdb_50128              O=CN1CC2(CC12)C#C       5.01769    0.969060    0.885660   3.5957   79.99 -0.2394  0.0105  0.2499  1278.5441  0.123114 -400.698691 -400.690449 -400.689505 -400.731836  30.787 -1644.660928 -1653.710236 -1662.600156 -1535.953152
50128    gdb_50129              O=CN1CC2(CC12)C#N       5.04781    0.972210    0.889600   2.8865   73.96 -0.2599 -0.0088  0.2511  1247.3939  0.112969 -416.803449 -416.795596 -416.794652 -416.836381  28.576 -1561.793345 -1570.197573 -1578.494497 -1459.329283
50129    gdb_50130              O=CC1CC2(CC12)C=O       4.46918    0.924710    0.835780   2.7341   75.98 -0.2490 -0.0406  0.2085  1336.7340  0.134356 -421.816268 -421.807822 -421.806878 -421.850152  30.606 -1730.369873 -1740.179721 -1749.662637 -1615.492428
50130    gdb_50131              O=CC1CC2(CN12)C=O       4.36456    1.041100    0.960470   1.7910   71.28 -0.2562 -0.0515  0.2047  1201.7727  0.122409 -437.851458 -437.843128 -437.842183 -437.885270  29.758 -1603.847743 -1612.841202 -1621.730495 -1495.302491
50131    gdb_50132              O=CC1CC2(NC12)C=O       4.87456    0.919330    0.838940   2.7583   73.64 -0.2434 -0.0465  0.1969  1316.1081  0.122828 -437.854622 -437.846350 -437.845405 -437.888245  29.819 -1605.833182 -1614.863036 -1623.752329 -1497.169331
50132    gdb_50133              O=CC1CC2(OC12)C=O       5.11727    0.917800    0.841290   1.4093   69.03 -0.2559 -0.0573  0.1986  1299.5914  0.109867 -457.735674 -457.727439 -457.726495 -457.769315  29.218 -1543.463180 -1551.627699 -1559.924623 -1441.548188
50133    gdb_50134              O=CC1NC2(CC12)C=O       4.34859    0.978750    0.880060   2.5395   72.82 -0.2444 -0.0488  0.1956  1274.2669  0.122806 -437.851152 -437.842870 -437.841926 -437.884820  29.983 -1603.655725 -1612.679305 -1621.569225 -1495.020112
50134    gdb_50135              O=CC1OC2(CC12)C=O       4.12599    1.094300    1.008240   4.8047   68.84 -0.2559 -0.0509  0.2050  1158.5799  0.109799 -457.725693 -457.717595 -457.716650 -457.758989  29.001 -1537.200012 -1545.450501 -1553.746797 -1435.068530
50135    gdb_50136              O=CN1CC2(CC12)C=O       4.01392    1.029650    0.892850   4.3598   74.07 -0.2502 -0.0403  0.2098  1257.4112  0.123353 -437.878741 -437.870569 -437.869624 -437.912228  29.453 -1620.968071 -1630.060677 -1638.949969 -1512.218879
50136    gdb_50137              N=C1N(CC11CC1)C=O       3.82265    1.153880    0.959260   4.6580   77.89 -0.2545 -0.0250  0.2296  1215.4024  0.136210 -418.013844 -418.005510 -418.004566 -418.047182  30.504 -1693.475481 -1703.354983 -1712.837899 -1577.895226
50137    gdb_50138              N=C1N(CC11CN1)C=O       3.89033    1.163270    0.963490   3.2802   74.34 -0.2596 -0.0342  0.2254  1187.3077  0.125099 -434.054780 -434.046635 -434.045691 -434.087933  29.522 -1570.559018 -1579.667939 -1588.557859 -1461.240048
50138    gdb_50139              N=C1N(CC11CO1)C=O       3.94663    1.157870    0.958370   4.4101   70.34 -0.2633 -0.0408  0.2225  1174.3968  0.112074 -453.931029 -453.922985 -453.922041 -453.964115  28.865 -1505.175090 -1513.458837 -1521.755761 -1402.551641
50139    gdb_50140              N=CN1CC2(CC2)C1=O       3.84295    1.140390    0.951090   5.2395   79.72 -0.2477 -0.0195  0.2281  1235.1529  0.136188 -418.012521 -418.004079 -418.003135 -418.046049  30.629 -1692.645287 -1702.457017 -1711.939933 -1577.184258
50140    gdb_50141              N=CN1CC2(CN2)C1=O       3.90164    1.139790    0.948320   6.3610   75.93 -0.2460 -0.0273  0.2187  1215.5505  0.124756 -434.047311 -434.039029 -434.038084 -434.080708  29.777 -1565.872153 -1574.895105 -1583.784398 -1456.706295
50141    gdb_50142              N=CN1CC2(CO2)C1=N       3.93463    1.161800    0.960350   4.6598   75.56 -0.2399 -0.0244  0.2155  1195.8035  0.124513 -434.032804 -434.024600 -434.023656 -434.065980  29.826 -1556.768880 -1565.840778 -1574.730698 -1447.464343
50142    gdb_50143              N=CN1CC2(CO2)C1=O       3.95518    1.144250    0.949680   5.2834   71.93 -0.2538 -0.0369  0.2168  1194.4062  0.112070 -453.928905 -453.920751 -453.919807 -453.962202  28.997 -1503.842261 -1512.056982 -1520.353906 -1401.351216
50143    gdb_50144              O=CC1OC2(CC2)C1=O       2.77246    1.355100    1.104840   2.0686   69.59 -0.2545 -0.0537  0.2008  1105.7440  0.109541 -457.744629 -457.736390 -457.735446 -457.778188  29.589 -1549.082523 -1557.244532 -1565.541456 -1447.116075
50144    gdb_50145              C1CC12CN(C2=O)C=O       3.85711    1.136610    0.949190   5.9723   74.20 -0.2545 -0.0362  0.2182  1212.9621  0.123798 -437.911469 -437.903201 -437.902257 -437.944859  29.675 -1641.505186 -1650.537550 -1659.427470 -1532.695125
50145    gdb_50146              O=CN1CC2(CN2)C1=O       3.91615    1.135920    0.946440   6.7196   70.48 -0.2551 -0.0443  0.2107  1193.4684  0.112346 -453.945871 -453.937762 -453.936817 -453.979125  28.837 -1514.488579 -1522.731537 -1531.027834 -1411.970551
50146    gdb_50147              O=CN1CC2(CO2)C1=O       3.97025    1.140160    0.947780   5.5104   66.51 -0.2632 -0.0542  0.2090  1172.5217  0.099642 -473.826898 -473.818913 -473.817968 -473.860049  28.067 -1452.102889 -1459.535106 -1467.238406 -1356.257792
50147    gdb_50148              O=CC1CC2(CC2)C=C1       3.96646    1.007460    0.926510   3.0461   83.68 -0.2281 -0.0261  0.2019  1302.7022  0.159082 -385.898380 -385.890008 -385.889064 -385.932479  31.602 -1918.229125 -1929.863141 -1940.532049 -1790.371656
50148    gdb_50149              O=CC1CC2(CN2)C=C1       4.55578    0.948900    0.862880   2.1463   80.11 -0.2389 -0.0312  0.2077  1332.9239  0.147942 -401.939228 -401.931073 -401.930129 -401.972829  30.624 -1795.257441 -1806.138447 -1816.214359 -1673.464847
50149    gdb_50150              O=CC1CC2(CO2)C=C1       4.36338    0.982430    0.897690   2.8128   76.25 -0.2449 -0.0364  0.2085  1284.2780  0.135111 -421.823391 -421.815271 -421.814327 -421.857573  29.916 -1734.839619 -1744.854035 -1754.336951 -1620.149172
50150    gdb_50151              O=CC1OC2(CC2)C=C1       4.34164    1.050520    0.952930   3.0992   77.08 -0.2221 -0.0340  0.1881  1239.5829  0.134239 -421.819168 -421.811023 -421.810079 -421.852582  30.478 -1732.189649 -1742.188377 -1751.671293 -1617.017274
50151    gdb_50152              C1CC12CN(C=C2)C=O       5.03837    0.982210    0.884390   3.9802   83.81 -0.2036 -0.0029  0.2007  1309.9717  0.148334 -401.970018 -401.961860 -401.960915 -402.004017  30.618 -1814.578443 -1825.457566 -1835.532851 -1693.035597
50152    gdb_50153              C1CC12CN(C=N2)C=O       5.23399    1.001660    0.906260   3.6069   78.84 -0.2322 -0.0229  0.2092  1270.9070  0.137064 -418.032014 -418.024111 -418.023166 -418.065055  29.384 -1704.877320 -1715.027278 -1724.509566 -1589.110694
50153    gdb_50154              O=CN1CC2(CN2)C=C1       5.15292    0.985820    0.885400   3.5824   79.73 -0.2128 -0.0095  0.2032  1283.5924  0.137093 -418.010132 -418.002168 -418.001224 -418.043469  29.686 -1691.146168 -1701.257848 -1710.740764 -1575.565285
50154    gdb_50155              O=CN1CC2(CO2)C=C1       5.25603    0.990750    0.889850   3.2081   76.14 -0.2229 -0.0181  0.2047  1260.1177  0.124434 -437.895503 -437.887708 -437.886763 -437.928332  28.930 -1631.486377 -1640.815553 -1649.704846 -1522.324284
50155    gdb_50156             C1CC2(C1)CC(C2)C=O       5.12800    0.810470    0.805040   3.0585   84.39 -0.2433 -0.0209  0.2224  1490.2462  0.182068 -387.080803 -387.072041 -387.071097 -387.114990  33.078 -2032.358579 -2045.524973 -2057.379873 -1891.185369
50156    gdb_50157               O=CC1CC2(CCC2)O1       4.95191    0.890380    0.875530   3.0759   76.43 -0.2448 -0.0327  0.2121  1372.1154  0.157964 -423.008957 -423.000378 -422.999434 -423.043319  31.633 -1850.941334 -1862.444829 -1873.113737 -1722.992877
50157    gdb_50158               O=CC1CC2(CCO2)C1       5.50128    0.821610    0.813600   3.0604   77.73 -0.2486 -0.0230  0.2256  1436.3246  0.158300 -423.009114 -423.000558 -422.999613 -423.043361  31.424 -1851.039853 -1862.557781 -1873.226062 -1723.019232
50158    gdb_50159               C1C(CC12COC2)C=O       5.55265    0.792710    0.786570   1.2191   76.81 -0.2515 -0.0288  0.2226  1461.4227  0.158250 -422.998305 -422.989665 -422.988720 -423.032948  31.267 -1844.257109 -1855.722326 -1866.390606 -1716.484981
50159    gdb_50160               O=CC1CC2(COC2)N1       3.56946    1.151470    1.029520   2.7666   72.11 -0.2393 -0.0354  0.2039  1180.1058  0.147162 -439.044903 -439.036592 -439.035648 -439.078707  30.343 -1724.893602 -1735.676089 -1745.752001 -1602.972368
50160    gdb_50161               O=CC1CC2(COC2)O1       3.84187    1.108940    1.006270   3.7266   68.81 -0.2524 -0.0350  0.2174  1188.4121  0.134136 -458.922549 -458.914201 -458.913256 -458.957147  29.641 -1660.386304 -1670.257021 -1679.739309 -1545.700877
50161    gdb_50162             C1CC2(C1)CN(C2)C=O       4.80296    0.880530    0.852600   4.4294   82.11 -0.2381  0.0279  0.2660  1412.7848  0.171357 -403.147824 -403.139048 -403.138104 -403.183466  31.830 -1925.810688 -1938.079117 -1949.341021 -1791.927878
50162    gdb_50163               C1COC12CN(C2)C=O       5.27254    0.884850    0.865220   4.5849   74.96 -0.2425  0.0215  0.2640  1360.8670  0.147401 -439.073256 -439.064704 -439.063759 -439.108214  30.289 -1742.685364 -1753.316622 -1763.391906 -1621.488276
50163    gdb_50164               C1C2(CN1C=O)COC2       5.36164    0.851660    0.832080   2.7536   74.60 -0.2478  0.0187  0.2666  1386.6986  0.147401 -439.064753 -439.056093 -439.055148 -439.101211  30.070 -1737.349655 -1747.913142 -1757.988426 -1617.093831
50164    gdb_50165             O=CC1CC23CC(C2)C13       3.25842    1.454460    1.240730   2.6874   81.49 -0.2370 -0.0226  0.2144  1053.6618  0.159311 -385.776150 -385.768663 -385.767718 -385.808401  29.687 -1841.528699 -1853.718062 -1864.386342 -1712.511594
50165    gdb_50166             O=CC1CC23CC(C2)N13       3.28586    1.531500    1.296770   2.4040   78.36 -0.2161 -0.0276  0.1885  1008.8320  0.147033 -401.814019 -401.806656 -401.805711 -401.845874  29.298 -1716.687666 -1728.065660 -1738.140944 -1593.799441
50166    gdb_50167             O=CC1CC23CC(O2)C13       3.40411    1.533370    1.318730   3.8499   74.45 -0.2368 -0.0092  0.2276   982.9220  0.134682 -421.703002 -421.695751 -421.694807 -421.734842  28.605 -1659.294438 -1669.854160 -1679.337076 -1543.134365
50167    gdb_50168             O=CC1CC23CN(C2)C13       3.51911    1.323630    1.173270   3.9267   78.75 -0.2208 -0.0347  0.1861  1078.8299  0.147348 -401.791311 -401.783881 -401.782937 -401.823674  29.234 -1702.438192 -1713.774142 -1723.850054 -1579.868742
50168    gdb_50169             O=CC1NC23CN(C2)C13       3.64755    1.328240    1.187610   3.7372   75.09 -0.2253 -0.0372  0.1882  1054.2216  0.135633 -417.823842 -417.816527 -417.815583 -417.855897  28.808 -1574.247516 -1584.766449 -1594.249365 -1457.862167
50169    gdb_50170             O=CC1OC23CC(C2)C13       3.74977    1.378170    1.298490   3.5818   74.39 -0.2459 -0.0313  0.2146  1010.8660  0.135218 -421.686325 -421.679185 -421.678241 -421.717922  28.323 -1648.829471 -1659.458846 -1668.941762 -1532.516913
50170    gdb_50171             O=CC1OC23CN(C2)C13       3.83130    1.379390    1.295230   2.6339   71.17 -0.2381 -0.0403  0.1978   993.3604  0.123099 -437.703393 -437.696240 -437.695296 -437.735038  27.930 -1510.935623 -1520.667660 -1529.557580 -1401.030559
50171    gdb_50172             O=CN1CC23CC(C2)C13       4.73026    1.131670    1.081390   4.0589   80.39 -0.2428  0.0219  0.2646  1146.0077  0.148711 -401.843489 -401.836300 -401.835356 -401.875338  28.513 -1735.180357 -1746.667536 -1756.743448 -1612.288367
50172    gdb_50173             O=CN1CC23CC(O2)C13       4.47369    1.268900    1.217390   4.8899   72.19 -0.2458  0.0134  0.2592  1032.3867  0.123818 -437.760356 -437.753284 -437.752340 -437.792291  27.493 -1546.680418 -1556.463283 -1565.353203 -1436.957332
50173    gdb_50174                O=CC1CC2=CCCC12       2.96919    1.290230    1.079570   2.6716   82.56 -0.2279 -0.0234  0.2045  1165.5633  0.160035 -385.882075 -385.874144 -385.873200 -385.914997  30.438 -1907.997590 -1919.908339 -1930.577247 -1779.401543
50174    gdb_50175                O=CC1CC2=CCOC12       2.69549    1.558840    1.435710   1.9752   74.78 -0.2323 -0.0237  0.2087   985.9088  0.135832 -421.800778 -421.793067 -421.792122 -421.833467  28.762 -1720.649758 -1730.920826 -1740.403114 -1605.022440
50175    gdb_50176                O=CC1NC2=NCCC12       3.30930    1.283110    1.083600   1.0036   74.41 -0.2359 -0.0461  0.1898  1119.0419  0.137310 -417.988854 -417.981217 -417.980272 -418.021493  28.889 -1677.794031 -1688.110907 -1697.593195 -1561.775147
50176    gdb_50177                O=CC1OC2=NCCC12       3.06412    1.434050    1.310650   4.9868   69.88 -0.2519 -0.0456  0.2063  1012.1915  0.124739 -437.861608 -437.854180 -437.853236 -437.894008  27.699 -1610.216959 -1619.776432 -1628.666352 -1500.785665
50177    gdb_50178                O=CN1CC2=CCCC12       4.56048    1.087360    0.917290   4.0157   81.33 -0.2410 -0.0042  0.2368  1251.2465  0.149084 -401.946323 -401.938598 -401.937654 -401.978905  29.287 -1799.709617 -1810.860452 -1820.936364 -1677.277591
50178    gdb_50179              O=CC1CC2C(C#C)C12       2.33917    1.441330    1.074700   3.0949   78.65 -0.2354 -0.0226  0.2128  1141.1359  0.134512 -384.629134 -384.620718 -384.619774 -384.662749  31.442 -1749.617456 -1759.446757 -1768.929673 -1634.827235
50179    gdb_50180              O=CC1CC2C(C#C)N12       2.20856    1.871540    1.262860   1.9880   74.29 -0.2403 -0.0263  0.2140  1002.7943  0.122374 -400.666391 -400.658206 -400.657262 -400.699234  30.573 -1624.392388 -1633.477463 -1642.367383 -1515.495103
50180    gdb_50181              O=CC1CC2C(C#N)C12       2.09271    1.896020    1.308870   5.5622   72.38 -0.2538 -0.0286  0.2253   996.8545  0.124014 -400.737029 -400.729037 -400.728093 -400.770039  29.210 -1668.718368 -1677.924553 -1686.814473 -1559.925878
50181    gdb_50182              O=CC1CC2C(C#N)N12       2.23596    1.859130    1.265950   4.6060   69.06 -0.2589 -0.0416  0.2173   984.2039  0.111926 -416.769522 -416.761617 -416.760673 -416.802407  28.596 -1540.503847 -1548.875445 -1557.172369 -1438.010292
50182    gdb_50183              O=CC1CN2C(C#C)C12       2.11863    1.876370    1.293130   1.6579   74.31 -0.2364 -0.0257  0.2107  1003.1016  0.122499 -400.665236 -400.656987 -400.656043 -400.698443  30.449 -1623.667615 -1632.712530 -1641.602450 -1514.998744
50183    gdb_50184              O=CC1CN2C(C#N)C12       2.15428    1.907080    1.321060   4.1200   69.01 -0.2568 -0.0380  0.2188   971.1309  0.112222 -416.769799 -416.761920 -416.760976 -416.802756  28.391 -1540.677667 -1549.065580 -1557.362504 -1438.229293
50184    gdb_50185              O=CC1NC2C(C#N)C12       2.32781    1.547260    1.141400   5.9379   69.54 -0.2519 -0.0398  0.2121  1064.4128  0.112344 -416.768088 -416.760106 -416.759162 -416.801679  28.894 -1539.603999 -1547.927279 -1556.224203 -1437.553466
50185    gdb_50186              O=CC1OC2C(C#C)C12       2.14880    1.933970    1.251980   3.9396   71.01 -0.2419 -0.0265  0.2154   995.9597  0.109650 -420.539711 -420.531560 -420.530616 -420.572795  29.926 -1557.170486 -1565.388344 -1573.685268 -1455.161996
50186    gdb_50187              O=CC1OC2C(C#N)C12       2.21317    1.780520    1.243870   5.2161   65.52 -0.2614 -0.0460  0.2155   991.5182  0.099474 -436.648321 -436.640482 -436.639537 -436.681663  27.917 -1476.720067 -1484.244528 -1491.947828 -1381.250848
50187    gdb_50188              O=CN1CC2C(C#C)C12       2.34873    1.652430    1.192630   3.9529   75.90 -0.2358  0.0185  0.2543  1047.3332  0.123463 -400.694987 -400.686913 -400.685969 -400.727955  30.194 -1642.336635 -1651.491364 -1660.381284 -1533.517789
50188    gdb_50189              O=CN1CC2C(C#N)C12       2.43369    1.585130    1.177630   6.3677   71.14 -0.2529  0.0025  0.2554  1039.3173  0.113078 -416.799803 -416.792032 -416.791088 -416.832751  28.192 -1559.505447 -1567.961131 -1576.258055 -1457.051425
50189    gdb_50190              N=C1NC2C(OC12)C=O       5.04679    1.083340    0.979810   5.0573   69.25 -0.2437 -0.0405  0.2032  1159.2139  0.112044 -453.902585 -453.894873 -453.893928 -453.935440  28.231 -1487.326224 -1495.818304 -1504.114600 -1384.557820
50190    gdb_50191              N=C1OC2C(CC12)C=O       5.09791    1.035930    0.941140   1.8015   71.22 -0.2627 -0.0398  0.2229  1204.0721  0.124192 -437.873860 -437.866183 -437.865239 -437.906756  28.356 -1617.905200 -1627.308422 -1636.198342 -1508.785150
50191    gdb_50192              N=C1OC2C(NC12)C=O       5.22583    1.072540    0.971620   2.7942   67.86 -0.2508 -0.0500  0.2008  1160.2425  0.112702 -453.908839 -453.901344 -453.900400 -453.941331  27.694 -1491.250666 -1499.878914 -1508.175838 -1388.254476
50192    gdb_50193              N=C1OC2C(OC12)C=O       5.29882    1.082370    0.982950   3.2932   64.59 -0.2639 -0.0484  0.2155  1140.2493  0.099790 -473.783407 -473.775941 -473.774997 -473.816153  26.873 -1424.811895 -1432.569789 -1440.273717 -1328.712657
50193    gdb_50194                O=CC1CC2C1CC2=O       3.05200    1.280760    1.106940   3.5661   72.56 -0.2430 -0.0353  0.2077  1114.0015  0.134710 -421.823872 -421.815836 -421.814891 -421.857390  29.719 -1735.141451 -1745.208578 -1754.690867 -1620.034338
50194    gdb_50195                O=CC1CC2C1NC2=O       2.85354    1.448790    1.219720   4.3926   68.92 -0.2469 -0.0389  0.2080  1034.1571  0.124645 -437.897354 -437.889711 -437.888767 -437.929989  28.491 -1632.647896 -1642.072454 -1650.962374 -1523.364066
50195    gdb_50196                O=CC1CC2C1OC2=O       2.91932    1.377900    1.268090   5.3172   65.01 -0.2644 -0.0354  0.2289  1020.2819  0.112161 -457.777150 -457.769647 -457.768703 -457.809969  27.336 -1569.489743 -1578.113599 -1586.410523 -1467.058939
50196    gdb_50197                O=CC1CC2N1CC2=O       3.09984    1.245180    1.192730   2.5637   68.99 -0.2441 -0.0508  0.1932  1078.1955  0.122909 -437.854162 -437.846287 -437.845342 -437.887501  28.836 -1605.544527 -1614.823503 -1623.712795 -1496.702464
50197    gdb_50198                O=CC1CN2C1CC2=O       2.74041    1.456980    1.280220   3.7742   69.15 -0.2467 -0.0444  0.2023  1020.9056  0.123963 -437.876800 -437.869094 -437.868150 -437.909719  28.346 -1619.750076 -1629.135101 -1638.025021 -1510.644459
50198    gdb_50199                O=CC1NC2C1CC2=O       3.86624    1.084100    0.997720   2.5252   69.47 -0.2371 -0.0489  0.1882  1175.3305  0.123177 -437.858985 -437.850998 -437.850054 -437.892459  29.375 -1608.571003 -1617.779698 -1626.669618 -1499.813653
50199    gdb_50200                O=CC1NC2C1NC2=O       3.00042    1.402640    1.202170   4.5901   65.19 -0.2371 -0.0397  0.1974  1028.1080  0.112675 -453.929900 -453.922208 -453.921263 -453.962780  28.276 -1504.466633 -1512.971262 -1521.267559 -1401.713916
50200    gdb_50201                O=CC1NC2C1OC2=O       3.65418    1.186370    1.077110   4.6151   61.84 -0.2568 -0.0473  0.2094  1090.4875  0.100414 -473.808320 -473.800821 -473.799877 -473.841258  27.100 -1440.445027 -1448.182213 -1455.886141 -1344.466270
50201    gdb_50202                O=CC1OC2C1CC2=O       2.95244    1.362580    1.267980   5.1814   65.94 -0.2466 -0.0527  0.1938  1023.2022  0.110658 -457.737103 -457.729342 -457.728398 -457.770313  28.071 -1544.359890 -1552.821849 -1561.118773 -1442.174442
50202    gdb_50203                O=CC1OC2C1NC2=O       2.81214    1.517210    1.348860   5.7696   62.72 -0.2527 -0.0470  0.2057   963.3647  0.100067 -473.806896 -473.799365 -473.798421 -473.839701  27.171 -1439.551454 -1447.268560 -1454.972488 -1343.489239
50203    gdb_50204                O=CC1OC2C1OC2=O       3.44314    1.269150    1.144430   3.5537   58.25 -0.2713 -0.0589  0.2125  1036.8918  0.087824 -493.686671 -493.679347 -493.678403 -493.719425  25.998 -1376.380123 -1383.338570 -1390.449502 -1287.023469
50204    gdb_50205                O=CN1CC2C1CC2=O       3.98827    1.069740    1.000070   3.6683   71.69 -0.2527 -0.0415  0.2112  1183.1131  0.123914 -437.892807 -437.884905 -437.883961 -437.926602  28.623 -1629.794613 -1639.056646 -1647.946566 -1521.238693
50205    gdb_50206               O=CC1CC2C3C1CN23       3.89904    1.260680    1.168070   1.1592   74.50 -0.2311 -0.0263  0.2048  1076.7071  0.149302 -401.915761 -401.908519 -401.907575 -401.948010  28.131 -1780.531687 -1791.985609 -1802.061521 -1657.890701
50206    gdb_50207               O=CC1CC2C3CC1C23       3.77511    1.261260    1.135320   3.0765   78.58 -0.2429 -0.0190  0.2238  1107.9367  0.161137 -385.879377 -385.872083 -385.871138 -385.911530  28.974 -1906.304571 -1918.615043 -1929.283323 -1777.225970
50207    gdb_50208               O=CC1CC2C3CC1N23       3.45781    1.497910    1.263400   2.1720   73.76 -0.2368 -0.0273  0.2095  1008.0241  0.149461 -401.924235 -401.917032 -401.916087 -401.956173  28.037 -1785.849198 -1797.327593 -1807.402878 -1663.013057
50208    gdb_50209               O=CC1CC2C3CN1C23       3.65809    1.416830    1.279180   2.4922   74.22 -0.2342 -0.0273  0.2069  1014.1062  0.149256 -401.911357 -401.904263 -401.903319 -401.943161  28.023 -1777.768138 -1789.314931 -1799.390843 -1654.847910
50209    gdb_50210               O=CC1CC2C3OC1C23       3.93750    1.307110    1.177640   3.7027   71.13 -0.2382 -0.0208  0.2174  1049.6588  0.136912 -421.796619 -421.789571 -421.788627 -421.828573  27.496 -1718.039948 -1728.727054 -1738.209970 -1601.951411
50210    gdb_50211               O=CC1CN2C3CC1C23       3.51352    1.486980    1.277790   1.3657   74.64 -0.2396 -0.0243  0.2153  1002.4559  0.149283 -401.917158 -401.910039 -401.909094 -401.948935  27.982 -1781.408317 -1792.939423 -1803.014707 -1658.471146
50211    gdb_50212               O=CC1NC2C3OC1C23       3.93536    1.371460    1.223540   4.2656   67.71 -0.2270 -0.0212  0.2058  1006.7511  0.125233 -437.830496 -437.823553 -437.822609 -437.862455  27.009 -1590.693899 -1600.557713 -1609.447633 -1480.985873
50212    gdb_50213               O=CC1OC2C3CC1C23       3.54005    1.483770    1.374740   3.7456   71.18 -0.2397 -0.0248  0.2149   969.6096  0.136722 -421.794878 -421.787902 -421.786957 -421.826550  27.354 -1716.947455 -1727.679742 -1737.162030 -1600.681960
50213    gdb_50214               O=CC1OC2C3OC1C23       3.93147    1.433500    1.273380   3.7834   63.83 -0.2358 -0.0305  0.2054   966.7659  0.112243 -457.709384 -457.702553 -457.701609 -457.741247  26.103 -1526.965968 -1536.011510 -1544.308434 -1423.935265
50214    gdb_50215               O=CN1CC2C3C1CN23       4.24552    1.310480    1.173830   2.6964   72.75 -0.2435  0.0270  0.2705  1044.6424  0.138606 -417.984011 -417.977111 -417.976167 -418.015835  26.963 -1674.755005 -1685.534355 -1695.017271 -1558.224701
50215    gdb_50216               O=CN1CC2C3CC1C23       4.07315    1.312960    1.166630   4.2764   76.66 -0.2346  0.0358  0.2704  1068.5433  0.150402 -401.949806 -401.942774 -401.941830 -401.981747  27.792 -1801.895231 -1813.480930 -1823.556842 -1679.060972
50216    gdb_50217               O=CC1CC2C3CC2C13       4.14474    1.182040    1.079470   3.0054   80.14 -0.2443 -0.0183  0.2261  1149.2958  0.161023 -385.864754 -385.857565 -385.856621 -385.896858  28.463 -1897.128507 -1909.504867 -1920.173775 -1768.019158
50217    gdb_50218               O=CC1CC2C3CC2N13       4.05472    1.316890    1.223140   2.4777   75.77 -0.2457 -0.0257  0.2200  1050.0549  0.148973 -401.896797 -401.889748 -401.888804 -401.928755  27.749 -1768.631606 -1780.206637 -1790.282549 -1645.808015
50218    gdb_50219               O=CC1CC2C3CN2C13       4.24030    1.208350    1.105660   3.5130   76.57 -0.2355 -0.0214  0.2142  1115.0151  0.149363 -401.893397 -401.886308 -401.885364 -401.925410  27.735 -1766.498076 -1778.048007 -1788.123919 -1643.708997
50219    gdb_50220               O=CC1CC2C3OC2C13       4.27196    1.173470    1.069440   2.0100   72.18 -0.2396 -0.0278  0.2118  1114.8837  0.136384 -421.772564 -421.765490 -421.764546 -421.804679  27.437 -1702.945219 -1713.616010 -1723.098926 -1586.957711
50220    gdb_50221               O=CC1NC2C3OC2C13       4.28431    1.212050    1.098020   2.3439   68.45 -0.2337 -0.0296  0.2041  1078.3696  0.124852 -437.811575 -437.804618 -437.803674 -437.843641  26.937 -1578.820802 -1588.675830 -1597.565750 -1469.179919
50221    gdb_50222               O=CC1OC2C3CC2C13       3.98595    1.365070    1.307080   3.3422   72.26 -0.2422 -0.0257  0.2165  1004.9080  0.136733 -421.783150 -421.776262 -421.775317 -421.814862  26.936 -1709.588030 -1720.375537 -1729.857825 -1593.347635
50222    gdb_50223               O=CC1OC2C3NC2C13       4.22801    1.259200    1.137760   1.7386   68.87 -0.2448 -0.0358  0.2090  1056.3332  0.125084 -437.815375 -437.808490 -437.807546 -437.847337  26.506 -1581.205336 -1591.105545 -1599.995465 -1471.499192
50223    gdb_50224               O=CC1OC2C3OC2C13       4.27933    1.255750    1.133760   1.3318   64.61 -0.2504 -0.0402  0.2102  1040.9703  0.111890 -457.690489 -457.683637 -457.682692 -457.722484  26.111 -1515.109185 -1524.141550 -1532.437846 -1412.161314
50224    gdb_50225               O=CN1CC2C3CC2C13       4.95557    1.185090    1.085440   4.2189   78.43 -0.2319  0.0363  0.2682  1121.7911  0.150331 -401.933255 -401.926315 -401.925371 -401.965252  27.403 -1791.509330 -1803.152759 -1813.228671 -1668.710211
50225    gdb_50226               O=CN1CC2C3OC2C13       5.13016    1.177740    1.074980   2.0839   70.34 -0.2444  0.0250  0.2694  1086.2429  0.125561 -437.839874 -437.833054 -437.832110 -437.871838  26.408 -1596.578679 -1606.519676 -1615.409596 -1486.873790
50226    gdb_50227               O=CC1CC2C1C1CN21       4.19361    1.105430    1.039980   1.3485   75.99 -0.2309 -0.0273  0.2036  1171.2686  0.148046 -401.878401 -401.870929 -401.869985 -401.910764  29.078 -1757.087951 -1768.397546 -1778.473458 -1634.518500
50227    gdb_50228               O=CC1CC2C3CC3C12       2.86553    1.542870    1.337770   2.7532   78.14 -0.2377 -0.0183  0.2195  1021.3092  0.159843 -385.841938 -385.834424 -385.833480 -385.874023  29.813 -1882.811262 -1894.983681 -1905.652589 -1753.689990
50228    gdb_50229               O=CC1CC2C3CC3N12       3.00178    1.569450    1.358710   1.7851   74.43 -0.2231 -0.0275  0.1956   989.8653  0.147850 -401.876806 -401.869400 -401.868456 -401.908797  29.027 -1756.087074 -1767.438084 -1777.513996 -1633.284190
50229    gdb_50230               O=CC1CC2C3CN3C12       2.95231    1.552040    1.345220   2.4532   74.63 -0.2299 -0.0269  0.2030   998.0003  0.148178 -401.877795 -401.870397 -401.869453 -401.909792  28.991 -1756.707680 -1768.063711 -1778.139623 -1633.908562
50230    gdb_50231               O=CC1CC2C3NC3C12       2.85011    1.726240    1.390160   3.2407   75.25 -0.2304 -0.0002  0.2302   963.9685  0.148261 -401.884201 -401.876867 -401.875923 -401.916069  28.963 -1760.727503 -1772.123694 -1782.199606 -1637.847436
50231    gdb_50232               O=CC1CC2C3OC3C12       2.87614    1.769390    1.414040   3.4980   71.00 -0.2411 -0.0120  0.2291   938.6559  0.135321 -421.767739 -421.760397 -421.759453 -421.799841  28.271 -1699.917488 -1710.420107 -1719.903023 -1583.921822
50232    gdb_50233               O=CC1CN2C3CC3C12       2.94275    1.578060    1.369740   1.8558   74.92 -0.2228 -0.0276  0.1952   988.4173  0.148369 -401.877800 -401.870463 -401.869519 -401.909755  28.759 -1756.710818 -1768.105126 -1778.181038 -1633.885344
50233    gdb_50234               O=CC1NC2C3CN3C12       3.07235    1.555700    1.359220   3.4434   71.66 -0.2344 -0.0257  0.2087   975.9403  0.136412 -417.915930 -417.908630 -417.907686 -417.947823  28.507 -1632.033565 -1642.561911 -1652.044827 -1515.546559
50234    gdb_50235               O=CC1OC2C3CC3C12       2.99518    1.606100    1.390980   3.7698   71.46 -0.2451 -0.0277  0.2174   966.1947  0.135868 -421.762891 -421.755700 -421.754756 -421.794618  28.112 -1696.875325 -1707.472697 -1716.955613 -1580.644343
50235    gdb_50236               O=CC1OC2C3CN3C12       3.08359    1.616720    1.402570   2.7734   68.05 -0.2403 -0.0370  0.2033   942.4041  0.124086 -437.796938 -437.789856 -437.788911 -437.828593  27.316 -1569.635952 -1579.412543 -1588.301835 -1459.737164
50236    gdb_50237               O=CC1OC2C3NC3C12       3.08397    1.634530    1.413410   5.3872   68.34 -0.2287 -0.0062  0.2225   937.3981  0.123922 -437.797624 -437.790489 -437.789544 -437.829400  27.467 -1570.066424 -1579.809756 -1588.699048 -1460.243563
50237    gdb_50238               O=CC1OC2C3OC3C12       3.00333    1.763960    1.432700   3.7677   63.96 -0.2413 -0.0171  0.2243   901.8350  0.111501 -457.686332 -457.679387 -457.678443 -457.717979  26.582 -1512.500630 -1521.474637 -1529.771561 -1409.334386
50238    gdb_50239               O=CN1CC2C1C1CN21       3.90079    1.249200    1.179280   2.8616   73.36 -0.2407  0.0174  0.2581  1070.0989  0.137359 -417.948004 -417.940746 -417.939802 -417.980646  27.805 -1652.160288 -1662.714990 -1672.197906 -1536.143287
50239    gdb_50240               O=CN1CC2C3CC3C12       3.71826    1.262400    1.174120   4.4112   76.94 -0.2399  0.0267  0.2666  1091.1085  0.149123 -401.913321 -401.905942 -401.904998 -401.946007  28.628 -1779.000565 -1790.368518 -1800.444430 -1656.633800
50240    gdb_50241               O=CN1CC2C3NC3C12       3.57104    1.354610    1.249500   5.6443   73.45 -0.2341  0.0299  0.2640  1032.5771  0.137613 -417.950788 -417.943612 -417.942668 -417.982921  27.801 -1653.907274 -1664.513431 -1673.996347 -1537.570870
50241    gdb_50242               O=CN1CC2C3OC3C12       3.62410    1.368180    1.263430   5.2670   69.63 -0.2417  0.0225  0.2642  1009.1909  0.124787 -437.833955 -437.826852 -437.825908 -437.866135  27.047 -1592.864453 -1602.627866 -1611.517786 -1483.295107
50242    gdb_50243                O=CC1CC2C=CCC12       2.75051    1.430590    1.187680   2.9539   80.07 -0.2420 -0.0217  0.2204  1095.8995  0.160435 -385.898821 -385.891031 -385.890086 -385.931860  29.893 -1918.505856 -1930.505083 -1941.173364 -1789.983228
50243    gdb_50244                O=CC1CC2C=CCN12       2.89694    1.447370    1.217820   2.9745   77.04 -0.2202 -0.0313  0.1888  1061.8289  0.148681 -401.932881 -401.925308 -401.924364 -401.965410  29.047 -1791.274641 -1802.520858 -1812.596770 -1668.809357
50244    gdb_50245                O=CC1CC2N=COC12       2.80914    1.599750    1.419460   3.2482   67.86 -0.2507 -0.0282  0.2225   955.1376  0.125287 -437.892803 -437.885485 -437.884541 -437.925496  27.056 -1629.792103 -1639.420601 -1648.310521 -1520.544668
50245    gdb_50246                O=CC1OC2C=CCC12       2.59090    1.631450    1.457050   3.6495   72.34 -0.2419 -0.0272  0.2147   972.9064  0.136334 -421.819223 -421.811705 -421.810761 -421.851981  28.172 -1732.224162 -1742.616338 -1752.099254 -1616.640142
50246    gdb_50247                O=CN1CC2C=CCC12       3.72416    1.218470    1.048780   4.2264   78.92 -0.2399  0.0086  0.2486  1154.8480  0.149655 -401.971569 -401.963949 -401.963005 -402.004415  28.739 -1815.551709 -1826.768433 -1836.844345 -1693.285346
50247    gdb_50248              N=C1OC2CC(C=O)C12       2.46822    1.667390    1.268200   3.7337   69.71 -0.2568 -0.0287  0.2281  1007.6574  0.124085 -437.873095 -437.865419 -437.864475 -437.905974  28.423 -1617.425155 -1626.829005 -1635.718925 -1508.294438
50248    gdb_50249              N=C1OC2CN(C=O)C12       3.05728    1.377360    1.097720   3.8435   68.62 -0.2565 -0.0072  0.2493  1075.0253  0.113357 -453.935943 -453.928482 -453.927537 -453.968713  27.301 -1508.258670 -1516.908254 -1525.204550 -1405.436927
50249    gdb_50250              O=CC1CC2CC(=O)C12       2.33035    1.668180    1.253550   3.9261   72.29 -0.2450 -0.0328  0.2122  1034.2200  0.134678 -421.824875 -421.816797 -421.815853 -421.858726  29.690 -1735.770843 -1745.811614 -1755.294530 -1620.872690
50250    gdb_50251              O=CC1CC2CC(=O)N12       2.59112    1.664930    1.243250   3.8411   68.92 -0.2472 -0.0381  0.2091  1007.2533  0.123711 -437.877597 -437.869847 -437.868903 -437.910543  28.537 -1620.250201 -1629.607615 -1638.497535 -1511.161526
50251    gdb_50252              O=CC1CC2NC(=O)C12       2.40511    1.710510    1.273570   4.3796   68.87 -0.2485 -0.0267  0.2218  1000.3122  0.124366 -437.896687 -437.888918 -437.887974 -437.929653  28.718 -1632.229348 -1641.574839 -1650.464759 -1523.153223
50252    gdb_50253              O=CC1CC2OC(=O)C12       2.49966    1.657130    1.265430   5.2249   64.79 -0.2636 -0.0368  0.2268   991.8286  0.112065 -457.776327 -457.768796 -457.767851 -457.809193  27.396 -1568.973303 -1577.579589 -1585.875885 -1466.571992
50253    gdb_50254              O=CC1CN2CC(=O)C12       2.39472    1.672020    1.259010   2.5866   68.98 -0.2435 -0.0435  0.2000  1012.3471  0.123089 -437.855763 -437.847844 -437.846900 -437.889403  28.680 -1606.549169 -1615.800534 -1624.690454 -1497.895986
50254    gdb_50255              O=CC1NC2CC(=O)C12       2.68383    1.453340    1.075000   4.8804   69.80 -0.2465 -0.0418  0.2047  1096.6439  0.123179 -437.862563 -437.854627 -437.853683 -437.895887  29.302 -1610.816231 -1620.056928 -1628.946848 -1501.964754
50255    gdb_50256              O=CC1OC2CC(=O)C12       2.37750    1.753630    1.332740   3.6371   65.46 -0.2547 -0.0461  0.2086   968.7226  0.110398 -457.742459 -457.734651 -457.733707 -457.775821  28.181 -1547.720828 -1556.153294 -1564.450218 -1445.630761
50256    gdb_50257              O=CN1CC2CC(=O)C12       2.88878    1.367440    1.067900   4.4730   71.83 -0.2399 -0.0445  0.1954  1109.9901  0.124043 -437.890353 -437.882490 -437.881546 -437.923793  28.576 -1628.254706 -1637.541211 -1646.431131 -1519.476020
50257    gdb_50258              O=CN1CC2NC(=O)C12       2.96594    1.398550    1.097260   4.7864   68.00 -0.2446 -0.0033  0.2413  1070.3098  0.113698 -453.960298 -453.952764 -453.951820 -453.993080  27.579 -1523.541651 -1532.145427 -1540.442351 -1420.727439
50258    gdb_50259              O=CN1CC2OC(=O)C12       3.11423    1.362680    1.091840   4.3643   63.82 -0.2611 -0.0238  0.2373  1060.4284  0.101327 -473.838258 -473.830944 -473.830000 -473.870977  26.293 -1459.231391 -1467.084667 -1474.788595 -1363.115210
50259    gdb_50260               O=CC1CC2CC(C1)O2       3.07628    1.402010    1.299560   1.5150   73.97 -0.2435 -0.0254  0.2181  1042.4120  0.160984 -423.028948 -423.021447 -423.020503 -423.061182  29.369 -1863.485867 -1875.665817 -1886.334725 -1734.202070
50260    gdb_50261               O=CC1CC2CC(C2)C1       3.63176    1.114800    1.024470   2.9116   82.44 -0.2455 -0.0177  0.2278  1231.8036  0.185164 -387.101771 -387.093971 -387.093027 -387.134497  30.899 -2045.516188 -2059.286245 -2071.141145 -1903.426187
50261    gdb_50262               O=CC1CC2CC(C2)O1       3.21435    1.390180    1.280970   2.1556   74.44 -0.2394 -0.0273  0.2121  1050.1589  0.160513 -423.020916 -423.013407 -423.012463 -423.053061  29.624 -1858.445715 -1870.620644 -1881.289552 -1729.106070
50262    gdb_50263               O=CC1CN2CC(C2)O1       3.34699    1.399610    1.274990   2.3413   71.60 -0.2220 -0.0321  0.1899  1028.8040  0.148680 -439.046104 -439.038690 -439.037746 -439.078283  28.835 -1725.647240 -1736.992603 -1747.068515 -1602.706304
50263    gdb_50264               O=CC1OC2CC(C2)O1       4.00464    1.218530    1.131390   4.0093   68.37 -0.2503 -0.0350  0.2153  1096.5843  0.136011 -458.938616 -458.931160 -458.930216 -458.971179  28.531 -1670.468491 -1680.898946 -1690.381862 -1554.506083
50264    gdb_50265               O=CN1CC2CC(C1)O2       3.72590    1.278760    1.141490   3.2938   72.58 -0.2401  0.0249  0.2650  1088.9680  0.150296 -439.097592 -439.090305 -439.089360 -439.129698  28.330 -1757.956423 -1769.381480 -1779.456764 -1634.969679
50265    gdb_50266               O=CN1CC2CC(C2)C1       3.61031    1.258000    1.114340   4.0736   79.90 -0.2367  0.0299  0.2665  1141.5306  0.174321 -403.173861 -403.166274 -403.165330 -403.206415  29.788 -1942.149140 -1955.163677 -1966.425581 -1806.328582
50266    gdb_50267                O=CC1CC2CC12C#C       2.78070    1.306040    1.095290   2.1565   80.87 -0.2340 -0.0270  0.2069  1140.2549  0.134082 -384.638148 -384.629658 -384.628713 -384.671529  31.880 -1755.273822 -1765.056688 -1774.538976 -1640.336764
50267    gdb_50268                O=CC1CC2CC12C#N       2.80789    1.305620    1.099590   2.6742   74.75 -0.2595 -0.0425  0.2170  1113.9884  0.124009 -400.744404 -400.736303 -400.735359 -400.777654  29.622 -1673.346247 -1682.484033 -1691.373953 -1564.704359
50268    gdb_50269                O=CC1CC2NC12C#C       2.37352    1.384060    1.026830   3.8457   77.86 -0.2284 -0.0256  0.2027  1164.5509  0.122676 -400.674587 -400.666215 -400.665271 -400.708044  31.176 -1629.535451 -1638.503183 -1647.393103 -1521.023458
50269    gdb_50270                O=CC1CC2NC12C#N       2.45149    1.355750    1.025490   4.4581   72.08 -0.2503 -0.0409  0.2094  1143.6545  0.112404 -416.778043 -416.770031 -416.769086 -416.811369  29.036 -1545.850851 -1554.155305 -1562.451602 -1443.634028
50270    gdb_50271                O=CC1CC2OC12C#C       2.35725    1.421510    1.035540   3.1262   73.77 -0.2442 -0.0328  0.2114  1141.3381  0.109732 -420.555604 -420.547342 -420.546398 -420.588968  30.421 -1567.143487 -1575.291691 -1583.588615 -1465.310699
50271    gdb_50272                O=CC1CC2OC12C#N       2.42973    1.392380    1.032970   4.4852   68.07 -0.2637 -0.0493  0.2145  1121.6102  0.099370 -436.657135 -436.649208 -436.648264 -436.690383  28.379 -1482.250932 -1489.720171 -1497.424099 -1386.722726
50272    gdb_50273                O=CC1CN2CC12C#C       2.86596    1.310320    1.090640   1.7455   77.09 -0.2399 -0.0349  0.2049  1121.8768  0.122427 -400.672144 -400.663801 -400.662857 -400.705502  30.885 -1628.002447 -1636.988376 -1645.878296 -1519.428330
50273    gdb_50274                O=CC1CN2CC12C#N       2.89402    1.310910    1.097250   2.2943   71.03 -0.2638 -0.0512  0.2126  1095.0346  0.112211 -416.775762 -416.767789 -416.766845 -416.808962  28.750 -1544.419503 -1552.748430 -1561.045354 -1442.123614
50274    gdb_50275                O=CC1NC2CC12C#C       2.16488    1.519660    1.050020   3.1811   77.48 -0.2279 -0.0345  0.1933  1143.4396  0.122374 -400.667833 -400.659381 -400.658436 -400.701386  31.528 -1625.297256 -1634.214786 -1643.104079 -1516.845503
50275    gdb_50276                O=CC1NC2CC12C#N       2.21245    1.496640    1.048770   4.8494   71.63 -0.2548 -0.0497  0.2051  1122.4778  0.112239 -416.773123 -416.765043 -416.764099 -416.806668  29.298 -1542.763507 -1551.025290 -1559.322214 -1440.684108
50276    gdb_50277                O=CC1OC2CC12C#C       2.91615    1.318350    1.115930   3.0209   73.77 -0.2436 -0.0380  0.2055  1095.6603  0.109629 -420.548267 -420.540053 -420.539109 -420.581341  30.388 -1562.539453 -1570.717778 -1579.014702 -1460.524687
50277    gdb_50278                O=CC1OC2CC12C#N       2.94377    1.319160    1.122040   1.2131   67.89 -0.2702 -0.0547  0.2156  1068.8084  0.099483 -436.652670 -436.644836 -436.643892 -436.685581  28.184 -1479.449104 -1486.976702 -1494.680630 -1383.709428
50278    gdb_50279                O=CN1CC2CC12C#C       2.63761    1.380820    1.045850   3.9276   78.89 -0.2354  0.0070  0.2424  1142.2936  0.123130 -400.697883 -400.689656 -400.688712 -400.730993  30.761 -1644.153901 -1653.212621 -1662.102541 -1535.424162
50279    gdb_50280                O=CN1CC2CC12C#N       2.69726    1.371060    1.053610   4.1391   73.03 -0.2585 -0.0154  0.2431  1115.1342  0.112892 -416.801425 -416.793584 -416.792640 -416.834280  28.621 -1560.523267 -1568.935025 -1577.231949 -1458.010886
50280    gdb_50281                O=CC1CC2CC12C=O       3.13605    1.191730    1.062000   2.0945   74.76 -0.2522 -0.0382  0.2140  1155.0497  0.134227 -421.817861 -421.809429 -421.808485 -421.851470  30.552 -1731.369495 -1741.188128 -1750.671044 -1616.319484
50281    gdb_50282                O=CC1CC2NC12C=O       2.85260    1.213110    0.988680   2.9587   72.02 -0.2417 -0.0494  0.1923  1183.4694  0.123028 -437.855691 -437.847432 -437.846487 -437.889244  29.768 -1606.503989 -1615.542001 -1624.431293 -1497.796212
50282    gdb_50283                O=CC1CC2OC12C=O       2.75163    1.249770    0.994270   3.4330   67.91 -0.2566 -0.0571  0.1995  1164.9959  0.109672 -457.730680 -457.722372 -457.721428 -457.764531  29.271 -1540.329400 -1548.448111 -1556.745035 -1438.546185
50283    gdb_50284                O=CC1CN2CC12C=O       3.24487    1.197490    1.061600   2.3350   70.90 -0.2518 -0.0527  0.1991  1135.4938  0.122413 -437.848826 -437.840479 -437.839535 -437.882537  29.698 -1602.196139 -1611.178931 -1620.068851 -1493.587509
50284    gdb_50285                O=CC1NC2CC12C=O       2.54204    1.319970    1.009240   3.2435   72.00 -0.2429 -0.0415  0.2014  1161.8829  0.122626 -437.848978 -437.840609 -437.839665 -437.882783  30.171 -1602.291521 -1611.260507 -1620.150427 -1493.741876
50285    gdb_50286                O=CC1OC2CC12C=O       2.57854    1.340610    1.030250   2.0167   67.48 -0.2642 -0.0535  0.2107  1132.0258  0.109687 -457.727483 -457.719203 -457.718259 -457.761297  29.297 -1538.323253 -1546.459535 -1554.756459 -1436.516821
50286    gdb_50287                O=CN1CC2CC12C=O       3.20468    1.205230    1.004700   2.1147   72.82 -0.2515 -0.0481  0.2034  1163.7208  0.123263 -437.878796 -437.870645 -437.869701 -437.912002  29.521 -1621.002584 -1630.108367 -1638.998287 -1512.077062
50287    gdb_50288                O=CC1CC2CC1C2=O       2.89823    1.328710    1.150180   3.4542   72.81 -0.2478 -0.0348  0.2130  1093.6889  0.136505 -421.837280 -421.829689 -421.828745 -421.869884  28.774 -1743.555092 -1753.901460 -1763.384376 -1627.874435
50288    gdb_50289                O=CC1CC2NC1C2=O       2.87555    1.359430    1.166520   3.2701   69.60 -0.2546 -0.0379  0.2167  1065.6822  0.124913 -437.872097 -437.864624 -437.863679 -437.904599  28.117 -1616.798901 -1626.330136 -1635.219428 -1507.431613
50289    gdb_50290                O=CC1CC2OC1C2=O       2.93095    1.341780    1.150740   2.3077   65.66 -0.2628 -0.0415  0.2214  1059.7653  0.112006 -457.751211 -457.743763 -457.742819 -457.783829  27.534 -1553.212787 -1561.871156 -1570.168080 -1450.655853
50290    gdb_50291                O=CC1NC2CC1C2=O       2.92315    1.362100    1.172980   4.1677   69.27 -0.2365 -0.0369  0.1996  1064.0400  0.124690 -437.869973 -437.862443 -437.861499 -437.902623  28.379 -1615.466072 -1624.961538 -1633.851458 -1506.191655
50291    gdb_50292                O=CC1OC2CC1C2=O       2.90801    1.411380    1.202290   3.3262   65.83 -0.2427 -0.0472  0.1955  1032.3409  0.111646 -457.747237 -457.739787 -457.738843 -457.779848  27.650 -1550.719066 -1559.376180 -1567.673104 -1448.157740
50292    gdb_50293                O=CN1CC2CC1C2=O       3.36413    1.246700    1.165200   3.7088   71.51 -0.2334 -0.0294  0.2040  1080.0323  0.125384 -437.898154 -437.890724 -437.889780 -437.931234  27.805 -1633.149903 -1642.708120 -1651.598040 -1524.145315
50293    gdb_50294                O=CC1CC2CC1C=C2       3.31523    1.314790    1.246880   2.9668   79.65 -0.2377 -0.0172  0.2205  1073.5919  0.161714 -385.909164 -385.901919 -385.900975 -385.941088  29.086 -1924.996182 -1937.337401 -1948.006309 -1795.773881
50294    gdb_50295                O=CC1CC2OC1C=C2       3.12818    1.581520    1.411810   2.0749   70.98 -0.2483 -0.0260  0.2224   954.5164  0.137332 -421.828946 -421.821875 -421.820931 -421.860738  27.661 -1738.325432 -1748.998105 -1758.481021 -1622.135238
50295    gdb_50296                O=CC1OC2CC1C=C2       3.35426    1.415760    1.339970   3.1514   71.89 -0.2406 -0.0290  0.2115   997.6602  0.137070 -421.827646 -421.820566 -421.819622 -421.859572  27.852 -1737.509670 -1748.176696 -1757.659612 -1621.403562
50296    gdb_50297                O=CC1OC2OC1C=C2       3.21929    1.606050    1.538740   2.2856   64.41 -0.2512 -0.0307  0.2205   894.8378  0.112806 -457.747433 -457.740609 -457.739664 -457.778981  26.295 -1550.842058 -1559.891993 -1568.188289 -1447.613690
50297    gdb_50298                O=CN1CC2CC1C=C2       3.47721    1.367520    1.296770   4.0853   77.30 -0.2339 -0.0016  0.2323  1032.0349  0.150866 -401.976201 -401.969207 -401.968262 -402.007938  27.963 -1818.458331 -1830.067875 -1840.143160 -1695.496060
50298    gdb_50299                N=C1C2CC2CN1C=O       3.22751    1.452000    1.109190   5.1657   74.69 -0.2480 -0.0200  0.2281  1079.5961  0.138364 -418.039961 -418.032420 -418.031476 -418.072141  28.824 -1709.864134 -1720.241250 -1729.724166 -1593.557223
50299    gdb_50300                N=C1C2NC2CN1C=O       3.28725    1.462520    1.109630   5.5963   71.30 -0.2463 -0.0231  0.2232  1058.7586  0.126907 -434.077664 -434.070272 -434.069328 -434.109727  28.019 -1584.918934 -1594.500369 -1603.390289 -1474.915979
50300    gdb_50301                N=C1C2OC2CN1C=O       3.31087    1.474430    1.114830   4.9418   67.45 -0.2560 -0.0325  0.2235  1037.0523  0.114083 -453.959278 -453.951984 -453.951040 -453.991286  27.248 -1522.901592 -1531.655970 -1539.952894 -1419.601688
50301    gdb_50302                N=C1N2CC2CN1C=O       3.32158    1.494780    1.131170   5.7319   71.02 -0.2547 -0.0240  0.2307  1043.5572  0.126453 -434.076361 -434.068951 -434.068007 -434.108495  27.895 -1584.101290 -1593.671430 -1602.561350 -1474.142888
50302    gdb_50303                N=CN1CC2CC2C1=O       3.20439    1.444460    1.105950   5.4466   75.78 -0.2366 -0.0117  0.2249  1091.6079  0.137876 -418.033646 -418.025834 -418.024890 -418.066405  29.177 -1705.901414 -1716.108476 -1725.591392 -1589.957831
50303    gdb_50304                N=CN1CC2CN2C1=O       3.34076    1.482840    1.121860   6.1963   71.99 -0.2491 -0.0136  0.2355  1057.2390  0.126099 -434.073493 -434.065816 -434.064872 -434.106214  28.204 -1582.301594 -1591.704189 -1600.594109 -1472.711540
50304    gdb_50305                N=CN1CC2NC2C1=O       3.27188    1.451700    1.102770   5.7855   72.34 -0.2344 -0.0169  0.2175  1072.5285  0.126390 -434.069820 -434.062157 -434.061213 -434.102437  28.399 -1579.996753 -1589.408133 -1598.298053 -1470.341438
50305    gdb_50306                N=CN1CC2OC2C1=O       3.29143    1.462690    1.107900   5.3929   68.36 -0.2435 -0.0279  0.2156  1051.0262  0.113550 -453.950702 -453.943136 -453.942191 -453.983265  27.648 -1517.520075 -1526.103771 -1534.400067 -1414.568438
50306    gdb_50307                O=CC1CC2CC2C1=O       2.20695    1.745160    1.280840   2.5267   72.61 -0.2483 -0.0418  0.2066  1024.1319  0.136262 -421.857239 -421.849434 -421.848490 -421.890014  29.346 -1756.079544 -1766.291625 -1775.774541 -1640.506191
50307    gdb_50308                O=CC1CC2CN2C1=O       2.41605    1.681480    1.267170   2.6760   68.83 -0.2583 -0.0438  0.2145  1006.6591  0.124415 -437.900284 -437.892592 -437.891647 -437.933310  28.391 -1634.486497 -1643.880307 -1652.769600 -1525.448024
50308    gdb_50309        O=C[C-]1[NH2+]C2CC2C1=O       2.98151    1.395860    1.052310  10.5587   75.08 -0.2001 -0.0048  0.1953  1111.5060  0.125566 -437.851752 -437.844083 -437.843139 -437.884290  28.715 -1604.032231 -1613.440473 -1622.330393 -1494.687532
50309    gdb_50310                O=CC1OC2CC2C1=O       2.26327    1.836190    1.331420   2.2448   66.02 -0.2479 -0.0503  0.1976   968.7478  0.111439 -457.767234 -457.759630 -457.758686 -457.799783  28.105 -1563.267364 -1571.827841 -1580.124765 -1460.667132
50310    gdb_50311                O=CN1CC2CC2C1=O       3.20430    1.450570    1.112650   6.2508   70.62 -0.2470 -0.0284  0.2187  1066.5865  0.125491 -437.933727 -437.926126 -437.925181 -437.966202  28.234 -1655.472281 -1664.923194 -1673.812487 -1546.088050
50311    gdb_50312                O=CN1CC2CN2C1=O       3.34588    1.487070    1.126620   6.5496   66.92 -0.2587 -0.0310  0.2277  1033.4369  0.113729 -453.973143 -453.965677 -453.964733 -454.005556  27.265 -1531.602004 -1540.248451 -1548.545375 -1428.556241
50312    gdb_50313                O=CN1CC2NC2C1=O       3.26848    1.458560    1.110580   6.7761   67.18 -0.2452 -0.0334  0.2118  1047.1931  0.113987 -453.969706 -453.962244 -453.961300 -454.002065  27.461 -1529.445256 -1538.094212 -1546.391136 -1426.365608
50313    gdb_50314                O=CN1CC2OC2C1=O       3.29179    1.469080    1.114990   5.9091   63.32 -0.2541 -0.0447  0.2095  1026.1821  0.101143 -473.850084 -473.842715 -473.841771 -473.882400  26.706 -1466.652313 -1474.471075 -1482.175003 -1370.283246
50314    gdb_50315                O=CC1CC2CC2C=C1       3.85709    1.087750    0.921410   2.9372   81.93 -0.2428 -0.0217  0.2210  1268.5504  0.160233 -385.897589 -385.889515 -385.888570 -385.930990  30.787 -1917.732765 -1929.553779 -1940.222060 -1789.437295
50315    gdb_50316                O=CC1CC2NC2C=C1       3.89309    1.097150    0.927420   3.2589   78.30 -0.2459 -0.0244  0.2215  1241.9572  0.148940 -401.937713 -401.929787 -401.928843 -401.971101  29.916 -1794.306765 -1805.331470 -1815.407382 -1672.380511
50316    gdb_50317                O=CC1CC2OC2C=C1       3.86778    1.109630    0.939430   1.9971   74.30 -0.2547 -0.0348  0.2199  1213.8589  0.136079 -421.820579 -421.812687 -421.811743 -421.854540  29.178 -1733.075064 -1743.232552 -1752.715468 -1618.245937
50317    gdb_50318                O=CC1CN2CC2C=C1       3.52719    1.230780    1.000330   2.5888   78.05 -0.2242 -0.0289  0.1954  1176.7067  0.148221 -401.931540 -401.923714 -401.922769 -401.964351  29.808 -1790.433152 -1801.520608 -1811.595893 -1668.144825
50318    gdb_50319                O=CC1OC2CC2C=C1       3.21959    1.315950    1.155900   2.9808   74.52 -0.2291 -0.0334  0.1957  1089.1781  0.135579 -421.814129 -421.806278 -421.805334 -421.847232  29.574 -1729.027631 -1739.210847 -1748.693763 -1613.660101
50319    gdb_50320                O=CN1CC2CC2C=C1       3.60675    1.257140    1.071290   3.9352   80.85 -0.2109 -0.0050  0.2059  1139.7581  0.150212 -401.976481 -401.968967 -401.968023 -402.008593  29.373 -1818.634034 -1829.917273 -1839.993185 -1695.907078
50320    gdb_50321                O=CN1CC2CC2N=C1       3.72576    1.276990    1.077540   4.2287   76.18 -0.2362 -0.0249  0.2113  1113.2140  0.138582 -418.030499 -418.023094 -418.022150 -418.062613  28.331 -1703.926643 -1714.389101 -1723.872017 -1587.578317
50321    gdb_50322                O=CN1CC2NC2C=C1       3.71463    1.259560    1.060290   4.8472   77.70 -0.2142 -0.0101  0.2041  1125.2051  0.138728 -418.015958 -418.008551 -418.007607 -418.048098  28.569 -1694.802035 -1705.263238 -1714.746154 -1578.470024
50322    gdb_50323                O=CN1CC2OC2C=C1       3.78454    1.263530    1.058350   3.6691   73.68 -0.2240 -0.0234  0.2006  1106.1815  0.125873 -437.899611 -437.892273 -437.891328 -437.931765  27.851 -1634.064184 -1643.680132 -1652.569424 -1524.478522
50323    gdb_50324               O=CC1CC2CC3C1N23       3.04467    1.538740    1.520650   1.0493   73.85 -0.2360 -0.0260  0.2100   955.3542  0.149697 -401.926181 -401.919054 -401.918110 -401.958012  27.899 -1787.070331 -1798.596416 -1808.672328 -1664.167046
50324    gdb_50325               O=CC1CC2CC3C2C13       3.01185    1.507680    1.477400   2.6576   77.46 -0.2428 -0.0162  0.2267   986.6162  0.161200 -385.881048 -385.873822 -385.872878 -385.912971  28.784 -1907.353139 -1919.706281 -1930.375189 -1778.130210
50325    gdb_50326               O=CC1CC2CC3C2N13       3.14158    1.527470    1.473440   2.1963   73.85 -0.2458 -0.0255  0.2203   963.2937  0.149191 -401.918932 -401.911842 -401.910898 -401.950702  27.964 -1782.521518 -1794.070821 -1804.146733 -1659.579955
50326    gdb_50327               O=CC1CC2CN3C2C13       3.11851    1.518800    1.474380   2.6880   73.72 -0.2305 -0.0247  0.2058   965.0567  0.149437 -401.916596 -401.909490 -401.908546 -401.948395  27.970 -1781.055657 -1792.594920 -1802.670832 -1658.132292
50327    gdb_50328               O=CC1CC2OC3C2C13       3.46903    1.374200    1.302500   3.5449   70.86 -0.2351 -0.0161  0.2190  1008.8907  0.136910 -421.797678 -421.790655 -421.789711 -421.829516  27.493 -1718.704480 -1729.407274 -1738.890190 -1602.543152
50328    gdb_50329               O=CC1CN2CC3C1C23       3.09338    1.551760    1.520340   2.8572   74.01 -0.2252 -0.0237  0.2015   950.6413  0.149574 -401.911543 -401.904455 -401.903511 -401.943480  27.859 -1777.884854 -1789.435412 -1799.511324 -1655.048085
50329    gdb_50330               O=CC1NC2CN3C2C13       3.20635    1.541080    1.388080   3.9837   70.42 -0.2381 -0.0284  0.2097   963.0556  0.137721 -417.953549 -417.946482 -417.945538 -417.985813  27.484 -1655.639826 -1666.314381 -1675.797297 -1539.385626
50330    gdb_50331               O=CC1OC2CC3C2C13       3.10421    1.585740    1.560810   3.4219   70.92 -0.2387 -0.0224  0.2163   927.4087  0.136940 -421.799163 -421.792231 -421.791287 -421.830658  27.316 -1719.636331 -1730.396228 -1739.879144 -1603.259767
50331    gdb_50332               O=CC1OC2CN3C2C13       3.20705    1.587070    1.571410   2.7661   67.16 -0.2393 -0.0315  0.2078   905.9288  0.125142 -437.832309 -437.825490 -437.824546 -437.863730  26.498 -1591.831573 -1601.773198 -1610.663118 -1481.785947
50332    gdb_50333               O=CN1CC2CC3C2C13       3.76620    1.348850    1.229930   4.3059   76.60 -0.2257  0.0328  0.2585  1047.5779  0.150422 -401.948908 -401.941912 -401.940968 -401.980726  27.761 -1801.331728 -1812.940017 -1823.015929 -1678.420285
50333    gdb_50334               O=CN1CC2OC3C2C13       3.94275    1.373570    1.252600   4.5310   69.34 -0.2244  0.0276  0.2520  1000.0723  0.125945 -437.861051 -437.854277 -437.853333 -437.892870  26.340 -1609.867437 -1619.837300 -1628.727220 -1500.071560
50334    gdb_50335                O=CC1CC2CC=CC12       2.93068    1.390000    1.234990   2.6356   80.38 -0.2391 -0.0174  0.2217  1085.5547  0.160318 -385.901691 -385.893902 -385.892957 -385.934641  29.824 -1920.306807 -1932.306661 -1942.974942 -1791.728330
50335    gdb_50336                O=CC1CC2OC=NC12       2.92699    1.538550    1.371320   2.9662   67.91 -0.2489 -0.0230  0.2260   970.2697  0.125342 -437.893796 -437.886501 -437.885557 -437.926415  27.045 -1630.415219 -1640.058150 -1648.948070 -1521.121349
50336    gdb_50337                O=CC1CN2CC=CC12       2.98710    1.436350    1.275600   1.7323   77.09 -0.2202 -0.0245  0.1957  1045.8359  0.148690 -401.936296 -401.928645 -401.927701 -401.969209  28.823 -1793.417584 -1804.614855 -1814.690767 -1671.193264
50337    gdb_50338                O=CC1OC2CC=CC12       2.81538    1.525900    1.366830   3.5507   73.25 -0.2428 -0.0236  0.2192  1001.8874  0.136120 -421.822056 -421.814521 -421.813577 -421.854746  28.241 -1734.001895 -1744.383404 -1753.866320 -1618.375204
50338    gdb_50339                O=CN1CC2CC=CC12       3.82689    1.190980    1.040510   4.5018   79.12 -0.2362  0.0028  0.2390  1166.3539  0.149620 -401.970135 -401.962426 -401.961482 -402.003680  28.750 -1814.651862 -1825.812737 -1835.888649 -1692.824127
50339    gdb_50340                 O=CC1CC2CC1CO2       2.99519    1.473410    1.333990   2.9996   74.10 -0.2411 -0.0243  0.2168  1024.0268  0.161418 -423.046096 -423.038724 -423.037780 -423.078131  28.985 -1874.246391 -1886.507290 -1897.176198 -1744.837720
50340    gdb_50341                 O=CC1CC2CCC1C2       3.07544    1.278910    1.204390   3.0151   81.61 -0.2436 -0.0199  0.2238  1132.5606  0.185790 -387.125080 -387.117470 -387.116525 -387.157590  30.408 -2060.142795 -2074.032079 -2085.886352 -1917.917253
50341    gdb_50342                 O=CC1CC2CCC1O2       2.94435    1.479590    1.318050   2.0404   73.45 -0.2498 -0.0260  0.2238  1030.7057  0.161654 -423.050312 -423.042856 -423.041912 -423.082680  29.001 -1876.891969 -1889.100157 -1899.769065 -1747.692259
50342    gdb_50343                 O=CC1CC2COC1C2       3.24288    1.309690    1.233970   3.7793   74.75 -0.2384 -0.0176  0.2208  1080.4981  0.161434 -423.047123 -423.039656 -423.038712 -423.079662  29.057 -1874.890843 -1887.092128 -1897.761036 -1745.798436
50343    gdb_50344                 O=CC1CC2COC1O2       3.02041    1.543020    1.477860   1.7919   66.41 -0.2547 -0.0242  0.2305   948.0946  0.137628 -458.977289 -458.970135 -458.969191 -459.009388  27.315 -1694.736147 -1705.356109 -1714.839025 -1578.482574
50344    gdb_50345                 O=CC1CC2OCC1O2       3.08438    1.511340    1.352700   2.2300   66.52 -0.2533 -0.0329  0.2204   979.0395  0.137512 -458.974565 -458.967378 -458.966434 -459.006639  27.443 -1693.026812 -1703.626067 -1713.108983 -1576.757552
50345    gdb_50346                 O=CC1OC2CC1CO2       3.26420    1.404020    1.323710   2.7414   66.91 -0.2526 -0.0358  0.2167  1002.7385  0.137175 -458.973128 -458.965934 -458.964989 -459.005453  27.543 -1692.125082 -1702.719944 -1712.202232 -1576.013326
50346    gdb_50347                 O=CC1OC2CCC1C2       2.87028    1.550910    1.492110   3.4598   74.33 -0.2415 -0.0237  0.2179   983.2672  0.161267 -423.046106 -423.038750 -423.037806 -423.078122  28.985 -1874.252666 -1886.523605 -1897.192513 -1744.832073
50347    gdb_50348                 O=CC1OC2CCC1O2       2.96810    1.580960    1.505420   2.2867   66.90 -0.2542 -0.0346  0.2196   940.7575  0.137406 -458.974668 -458.967525 -458.966581 -459.006630  27.430 -1693.091446 -1703.718310 -1713.201226 -1576.751904
50348    gdb_50349                 O=CC1OC2COC1C2       3.26094    1.423590    1.336660   3.6263   67.43 -0.2480 -0.0282  0.2198   998.6059  0.136920 -458.966102 -458.958901 -458.957957 -458.998196  27.715 -1687.716203 -1698.306673 -1707.789589 -1571.459494
50349    gdb_50350                 O=CN1CC2CC1CO2       3.57195    1.299340    1.220390   3.7958   72.77 -0.2415  0.0288  0.2703  1062.8373  0.150639 -439.114695 -439.107518 -439.106574 -439.146941  27.926 -1768.688710 -1780.182792 -1790.258704 -1645.789817
50350    gdb_50351                 O=CN1CC2CCC1C2       3.34976    1.297400    1.211960   4.3485   79.69 -0.2328  0.0360  0.2688  1107.2473  0.174927 -403.197663 -403.190253 -403.189309 -403.230063  29.359 -1957.085109 -1970.210715 -1981.472619 -1821.167915
50351    gdb_50352                O=CC1CC2CCC2=C1       4.62880    0.979300    0.885150   3.4426   84.02 -0.2373 -0.0244  0.2129  1323.1120  0.159779 -385.883468 -385.875482 -385.874538 -385.916606  30.525 -1908.871710 -1920.747946 -1931.416854 -1780.411205
50352    gdb_50353                O=CC1CC2CNC2=N1       4.19171    1.119400    1.002190   2.9790   74.43 -0.2339 -0.0238  0.2102  1179.7934  0.137297 -417.992807 -417.985206 -417.984262 -418.025453  28.733 -1680.274574 -1690.614040 -1700.096956 -1564.260083
50353    gdb_50354                O=CC1CC2COC2=N1       4.29955    1.119510    1.001550   3.4585   70.03 -0.2497 -0.0319  0.2179  1161.0027  0.124730 -437.866449 -437.858998 -437.858054 -437.898991  27.786 -1613.254730 -1622.799770 -1631.689690 -1503.912542
50354    gdb_50355                O=CC1CC2OCC2=C1       4.89706    0.985940    0.893410   2.2201   76.26 -0.2497 -0.0366  0.2131  1270.3598  0.135885 -421.794930 -421.787194 -421.786250 -421.827875  28.899 -1716.980086 -1727.235465 -1736.718381 -1601.513410
50355    gdb_50356                O=CC1OC2CCC2=C1       4.08885    1.115210    1.013680   3.1750   76.28 -0.2348 -0.0377  0.1971  1186.8002  0.135262 -421.801620 -421.793786 -421.792842 -421.834924  29.150 -1721.178121 -1731.372005 -1740.854921 -1605.936721
50356    gdb_50357                O=CN1CC2CCC2=C1       4.70917    1.072140    0.917840   4.3994   84.28 -0.2046 -0.0055  0.1990  1257.2370  0.149367 -401.952334 -401.944630 -401.943686 -401.984888  29.313 -1803.481574 -1814.645586 -1824.721498 -1681.031978
50357    gdb_50358                O=CN1CC2OCC2=C1       4.95096    1.084800    0.934570   2.4204   76.36 -0.2197 -0.0258  0.1939  1199.1112  0.125487 -437.863160 -437.855706 -437.854762 -437.895558  27.648 -1611.190853 -1620.734010 -1629.623930 -1501.758304
50358    gdb_50359                 O=CC1CC2CCC2C1       2.76045    1.227000    1.208610   3.1007   81.68 -0.2428 -0.0169  0.2260  1166.3868  0.183865 -387.103406 -387.095046 -387.094101 -387.138331  31.712 -2046.542165 -2059.960817 -2071.815090 -1905.832057
50359    gdb_50360                 O=CC1CC2CCC2O1       2.45076    1.658850    1.460820   3.0589   74.27 -0.2400 -0.0245  0.2155  1001.3239  0.160046 -423.028850 -423.021050 -423.020106 -423.061429  29.899 -1863.424371 -1875.416696 -1886.085604 -1734.357065
50360    gdb_50361                 O=CC1CC2COC2C1       2.79908    1.318330    1.279820   3.5308   74.37 -0.2418 -0.0196  0.2222  1086.0503  0.160444 -423.030122 -423.022237 -423.021293 -423.063276  29.796 -1864.222562 -1876.161549 -1886.830457 -1735.516074
50361    gdb_50362                 O=CC1CC2OCC2O1       2.53635    1.727110    1.522700   3.1256   67.56 -0.2460 -0.0251  0.2208   942.1298  0.136323 -458.952604 -458.945176 -458.944232 -458.984726  28.095 -1679.246087 -1689.694112 -1699.177028 -1563.006947
50362    gdb_50363                 O=CC1OC2CCC2O1       3.18109    1.256790    1.248180   3.8012   68.44 -0.2430 -0.0348  0.2082  1076.1313  0.135407 -458.952608 -458.944716 -458.943771 -458.986174  28.863 -1679.248597 -1689.405458 -1698.887746 -1563.915580
50363    gdb_50364                 O=CN1CC2CCC2C1       3.09590    1.253250    1.158600   4.1070   79.54 -0.2379  0.0309  0.2687  1150.6345  0.173606 -403.177231 -403.169240 -403.168296 -403.210858  30.246 -1944.263845 -1957.024868 -1968.286773 -1809.116605
50364    gdb_50365                 O=CN1CC2COC2C1       3.24528    1.276330    1.171710   4.8415   72.76 -0.2442  0.0257  0.2700  1101.4682  0.149820 -439.099407 -439.091786 -439.090842 -439.132297  28.483 -1759.095352 -1770.310821 -1780.386733 -1636.600575
50365    gdb_50366                O=CC1CC2CCC=C12       3.34620    1.194700    1.043490   2.2893   82.97 -0.2338 -0.0226  0.2113  1199.2817  0.159770 -385.884237 -385.876240 -385.875296 -385.917299  30.419 -1909.354265 -1921.223598 -1931.892506 -1780.846069
50366    gdb_50367                O=CC1CC2OCC=C12       4.07158    1.101990    0.940640   1.6246   76.40 -0.2420 -0.0352  0.2068  1217.2020  0.135732 -421.800074 -421.792294 -421.791350 -421.833055  28.927 -1720.207992 -1730.435761 -1739.918677 -1604.763906
50367    gdb_50368                O=CC1NC2CCC=C12       3.57132    1.176560    0.971920   2.9935   79.72 -0.2330 -0.0302  0.2027  1214.8356  0.148463 -401.920509 -401.912646 -401.911702 -401.953514  29.799 -1783.511100 -1794.575339 -1804.651251 -1661.344510
50368    gdb_50369                O=CC1OC2CCC=C12       3.48902    1.231710    1.014470   3.0438   75.45 -0.2479 -0.0390  0.2089  1166.6537  0.135669 -421.797896 -421.790107 -421.789162 -421.830864  29.013 -1718.841277 -1729.063399 -1738.545687 -1603.389034
50369    gdb_50370                O=CN1CC2CCC=C12       4.37010    1.093590    0.922730   3.4143   83.41 -0.2170 -0.0097  0.2074  1254.2347  0.149305 -401.950808 -401.943093 -401.942149 -401.983370  29.365 -1802.523995 -1813.681105 -1823.757017 -1680.079419
50370    gdb_50371                O=CN1CC2CCN=C12       3.54540    1.297310    0.998340   5.5206   77.61 -0.2470 -0.0225  0.2245  1161.5433  0.137697 -418.006860 -417.999279 -417.998335 -418.039328  28.372 -1689.092958 -1699.444974 -1708.927890 -1572.966770
50371    gdb_50372                O=CN1CC2OCC=C12       4.61923    1.111530    0.945180   2.8034   75.93 -0.2298 -0.0223  0.2075  1193.1350  0.125019 -437.861414 -437.853888 -437.852943 -437.893915  27.885 -1610.095223 -1619.593199 -1628.482491 -1500.727307
50372    gdb_50373                 O=CC1CC2CCCC12       2.55298    1.489350    1.319730   2.5393   81.30 -0.2457 -0.0217  0.2240  1083.8739  0.184523 -387.109155 -387.101142 -387.100198 -387.142030  31.282 -2050.149714 -2063.786112 -2075.641012 -1908.153213
50373    gdb_50374                 O=CC1CC2CCOC12       2.64930    1.549160    1.362850   2.6777   74.35 -0.2451 -0.0203  0.2248  1027.3052  0.160499 -423.032711 -423.024871 -423.023927 -423.065524  29.770 -1865.847183 -1877.814407 -1888.483315 -1736.926714
50374    gdb_50375                 O=CC1CC2COCC12       2.95515    1.342150    1.144880   3.5278   74.92 -0.2402 -0.0238  0.2165  1116.0213  0.160699 -423.026435 -423.018627 -423.017682 -423.059567  29.632 -1861.908937 -1873.896241 -1884.564522 -1733.188643
50375    gdb_50376                 O=CC1CC2OCCC12       2.72434    1.520440    1.221690   1.9949   74.41 -0.2474 -0.0244  0.2230  1062.2953  0.160298 -423.029400 -423.021511 -423.020566 -423.062774  29.815 -1863.769501 -1875.705977 -1886.374258 -1735.201064
50376    gdb_50377                 O=CC1CC2OCOC12       2.77969    1.562700    1.386700   2.6393   67.16 -0.2552 -0.0282  0.2270   979.0699  0.136509 -458.956410 -458.948825 -458.947881 -458.989090  28.172 -1681.634386 -1691.983892 -1701.466808 -1565.745397
50377    gdb_50378                 O=CC1NC2CCOC12       3.19815    1.334590    1.135220   4.1248   71.87 -0.2369 -0.0261  0.2108  1101.0521  0.148857 -439.072134 -439.064359 -439.063415 -439.105016  29.348 -1741.981299 -1753.100131 -1763.176043 -1619.481502
50378    gdb_50379                 O=CC1OC2CCCC12       2.62148    1.552030    1.385910   3.5083   74.66 -0.2456 -0.0300  0.2157  1025.5577  0.160349 -423.032316 -423.024564 -423.023620 -423.064843  29.706 -1865.599317 -1877.621762 -1888.290670 -1736.499381
50379    gdb_50380                 O=CC1OC2CCOC12       2.70696    1.610500    1.429960   2.9732   67.72 -0.2510 -0.0304  0.2206   971.8068  0.136273 -458.953450 -458.945865 -458.944921 -458.985960  28.222 -1679.776960 -1690.126466 -1699.609382 -1563.781293
50380    gdb_50381                 O=CC1OC2COCC12       2.99857    1.367770    1.225590   3.4870   68.01 -0.2534 -0.0336  0.2198  1055.1858  0.136281 -458.942569 -458.934874 -458.933930 -458.975670  28.130 -1672.949034 -1683.229514 -1692.712430 -1557.324226
50381    gdb_50382                 O=CN1CC2CCCC12       3.81722    1.111460    0.951890   4.4624   80.92 -0.2376  0.0264  0.2640  1264.3391  0.173437 -403.176960 -403.168874 -403.167930 -403.210576  30.373 -1944.093791 -1956.795200 -1968.057104 -1808.939647
50382    gdb_50383                 O=CN1CC2COCC12       3.99249    1.119170    0.965160   3.0573   73.57 -0.2466  0.0174  0.2640  1208.2904  0.149707 -439.092935 -439.085132 -439.084188 -439.126262  28.609 -1755.034114 -1766.135376 -1776.211288 -1632.813559
50383    gdb_50384                 O=CN1CC2OCCC12       3.70302    1.189720    1.050440   3.6048   73.44 -0.2464  0.0200  0.2664  1155.7961  0.149479 -439.101126 -439.093393 -439.092449 -439.134171  28.790 -1760.174040 -1771.319228 -1781.395140 -1637.776527
50384    gdb_50385               O=CC1CC=C(C1)C#C       4.73027    0.849980    0.744200   2.3739   85.70 -0.2367 -0.0290  0.2077  1459.5579  0.134584 -384.685221 -384.676536 -384.675592 -384.719351  31.836 -1784.812554 -1794.473055 -1803.955971 -1670.345499
50385    gdb_50386               O=CC1CC=C(C1)C#N       4.80618    0.846390    0.743460   2.7662   78.88 -0.2655 -0.0530  0.2125  1431.5304  0.124371 -400.789768 -400.781445 -400.780501 -400.823769  29.691 -1701.812566 -1710.811045 -1719.700965 -1593.641937
50386    gdb_50387               O=CC1CN=C(N1)C#C       3.06859    1.224940    0.979980   1.7931   75.51 -0.2364 -0.0401  0.1963  1178.7954  0.112032 -416.790569 -416.782362 -416.781418 -416.823884  29.850 -1553.711029 -1561.893119 -1570.190043 -1451.487303
50387    gdb_50388               O=CC1CN=C(N1)C#N       3.10735    1.219120    0.978080   5.3040   69.44 -0.2600 -0.0588  0.2012  1155.5277  0.101605 -432.891046 -432.883175 -432.882231 -432.924187  27.910 -1468.157079 -1475.660832 -1483.364760 -1372.201541
50388    gdb_50389               O=CC1CN=C(O1)C#C       3.24204    1.213020    0.992440   2.3250   72.13 -0.2542 -0.0422  0.2120  1160.5072  0.099232 -436.663823 -436.655658 -436.654714 -436.697470  28.879 -1486.447712 -1493.767604 -1501.471532 -1391.169883
50389    gdb_50390               O=CC1CN=C(O1)C#N       3.26061    1.217040    0.998640   5.7565   65.96 -0.2760 -0.0677  0.2083  1131.7425  0.088790 -452.762129 -452.754302 -452.753358 -452.795579  26.967 -1399.531440 -1406.174250 -1413.285182 -1310.507366
50390    gdb_50391               C#CC1=CCN(C1)C=O       5.92596    0.872410    0.767710   3.6444   82.70 -0.2393 -0.0355  0.2038  1400.0816  0.123888 -400.753307 -400.744842 -400.743898 -400.787140  30.622 -1678.932960 -1687.842333 -1696.732253 -1570.656910
50391    gdb_50392               C1C=C(CN1C=O)C#N       5.98348    0.871200    0.767730   0.5599   76.08 -0.2584 -0.0615  0.1968  1370.7185  0.113612 -416.856352 -416.848241 -416.847297 -416.890106  28.497 -1594.990454 -1603.232784 -1611.529708 -1493.042204
50392    gdb_50393               O=CC1CC(C=O)=CN1       3.68734    0.995380    0.912380   3.5109   76.36 -0.2218 -0.0457  0.1762  1271.0625  0.124278 -437.918995 -437.910784 -437.909840 -437.952580  29.514 -1646.227818 -1655.295951 -1664.185871 -1537.540122
50393    gdb_50394               O=CC1CC=C(C1)C=O       3.90661    0.889850    0.748670   3.4705   78.46 -0.2554 -0.0658  0.1895  1440.1274  0.134948 -421.863592 -421.855052 -421.854108 -421.897880  30.424 -1760.066109 -1769.816971 -1779.299887 -1645.442177
50394    gdb_50395               O=CC1CN=C(N1)C=O       2.74524    1.316340    1.003570   3.4726   68.74 -0.2458 -0.0752  0.1706  1149.3568  0.112363 -453.970635 -453.962528 -453.961584 -454.004114  28.665 -1530.028212 -1538.272425 -1546.569349 -1427.651373
50395    gdb_50396               O=CC1CN=C(O1)C=O       2.93982    1.270750    1.007370   4.4264   65.33 -0.2660 -0.0813  0.1847  1141.3872  0.099486 -473.840290 -473.832196 -473.831251 -473.874166  27.717 -1460.506490 -1467.870308 -1475.573608 -1365.116337
50396    gdb_50397               C1C=C(CN1C=O)C=O       4.89786    0.904290    0.770630   2.6197   75.60 -0.2493 -0.0751  0.1742  1382.9085  0.124249 -437.931704 -437.923384 -437.922440 -437.965650  29.223 -1654.202830 -1663.202564 -1672.092484 -1545.741665
50397    gdb_50398                O=CC1CC=C2CCC12       2.68868    1.452890    1.078040   2.7458   82.19 -0.2282 -0.0223  0.2059  1141.8043  0.159877 -385.880839 -385.872848 -385.871904 -385.914037  30.474 -1907.221989 -1919.095087 -1929.763995 -1778.799135
50398    gdb_50399                O=CC1CC=C2COC12       2.66891    1.618170    1.305880   2.4571   73.75 -0.2425 -0.0212  0.2213  1007.2368  0.136154 -421.796180 -421.788579 -421.787635 -421.828728  28.591 -1717.764472 -1728.104565 -1737.587481 -1602.048675
50399    gdb_50400                O=CC1CN=C2OCC12       2.84257    1.467920    1.125600   2.5231   69.37 -0.2518 -0.0375  0.2143  1060.5733  0.124909 -437.860832 -437.853326 -437.852381 -437.893525  27.796 -1609.730012 -1619.240539 -1628.129831 -1500.482578
50400    gdb_50401                O=CN1CC=C2CCC12       3.69689    1.256800    0.992800   4.2013   80.63 -0.2329 -0.0002  0.2327  1176.2755  0.149170 -401.952321 -401.944619 -401.943675 -401.984927  29.317 -1803.473416 -1814.638684 -1824.714596 -1681.056450
50401    gdb_50402               N=C1OC(CC=C1)C=O       3.33496    1.221960    0.914990   1.4138   74.29 -0.2576 -0.0445  0.2131  1206.1598  0.124199 -437.912905 -437.904882 -437.903937 -437.946201  29.361 -1642.406289 -1651.592393 -1660.481685 -1533.537242
50402    gdb_50403               O=CC1CC(=O)C=CN1       2.68754    1.385430    1.182580   4.2086   72.93 -0.2267 -0.0440  0.1827  1071.4824  0.125025 -437.927737 -437.919825 -437.918880 -437.960677  29.403 -1651.713502 -1660.969260 -1669.858552 -1542.621062
50403    gdb_50404               O=CC1CC=CC(=O)C1       3.30135    1.139220    0.879590   1.7794   76.21 -0.2446 -0.0577  0.1870  1255.6214  0.135827 -421.874693 -421.866547 -421.865603 -421.908016  30.021 -1767.032086 -1777.030187 -1786.513103 -1651.802608
50404    gdb_50405               O=CC1CC=CC(=O)N1       2.76769    1.362150    0.942680   5.1292   72.37 -0.2475 -0.0446  0.2029  1177.1014  0.124879 -437.939411 -437.931475 -437.930531 -437.972266  29.428 -1659.039042 -1668.279740 -1677.169660 -1549.893264
50405    gdb_50406               O=CC1CC=CC(=O)O1       3.36322    1.219860    0.917800   3.2475   68.31 -0.2673 -0.0576  0.2097  1185.0554  0.111936 -457.812119 -457.804222 -457.803278 -457.845331  28.471 -1591.433105 -1599.809723 -1608.106647 -1489.248912
50406    gdb_50407               C1C=CC(=O)CN1C=O       3.19698    1.229190    0.962000   2.5664   74.00 -0.2412 -0.0672  0.1740  1178.5120  0.125316 -437.938746 -437.930914 -437.929970 -437.971775  28.809 -1658.621749 -1667.927707 -1676.817627 -1549.585157
50407    gdb_50408                O=CC1CC=CC11CC1       2.12372    1.730730    1.111080   2.7312   82.06 -0.2282 -0.0181  0.2101  1125.5881  0.159037 -385.898150 -385.889785 -385.888840 -385.932000  31.608 -1918.084797 -1929.723207 -1940.391487 -1790.071079
50408    gdb_50409                O=CC1CC=CC11CN1       2.29394    1.704520    1.095010   2.3217   78.63 -0.2377 -0.0286  0.2091  1102.2513  0.147995 -401.939525 -401.931376 -401.930432 -401.973376  30.568 -1795.443811 -1806.328582 -1816.404494 -1673.808094
50409    gdb_50410                O=CC1CC=CC11CO1       2.20264    1.718170    1.098150   3.1642   75.01 -0.2506 -0.0255  0.2251  1094.1259  0.135064 -421.823053 -421.814955 -421.814011 -421.856903  29.892 -1734.627521 -1744.655743 -1754.138659 -1619.728741
50410    gdb_50411                O=CC1OC=NC11CC1       2.57294    1.661700    1.221300   2.7284   70.14 -0.2388 -0.0356  0.2032  1022.4382  0.123876 -437.884840 -437.877070 -437.876126 -437.917824  28.730 -1624.795249 -1634.140113 -1643.030033 -1515.730419
50411    gdb_50412                C1CC12C=CCN2C=O       2.41842    1.674240    1.081640   4.0170   80.05 -0.2203  0.0059  0.2262  1111.7347  0.148280 -401.965966 -401.958024 -401.957080 -401.998599  30.515 -1812.035776 -1823.050442 -1833.126354 -1689.635753
50412    gdb_50413                 O=CC1CC=CC1C#C       1.98535    1.765390    1.032990   2.9779   79.57 -0.2406 -0.0196  0.2210  1142.1510  0.134478 -384.671237 -384.662619 -384.661675 -384.705222  31.724 -1776.037468 -1785.740012 -1795.222928 -1661.479425
50413    gdb_50414                 O=CC1CC=CC1C#N       1.93140    1.811360    1.029720   5.4353   74.37 -0.2577 -0.0362  0.2215  1123.2669  0.124116 -400.777678 -400.769348 -400.768404 -400.811952  29.689 -1694.225982 -1703.220068 -1712.109988 -1586.226663
50414    gdb_50415                 O=CC1NC=NC1C#C       2.24759    1.727460    1.123460   1.9202   71.57 -0.2408 -0.0395  0.2013  1054.9350  0.112300 -416.782863 -416.774753 -416.773809 -416.816168  29.631 -1548.875445 -1557.118403 -1565.415327 -1446.645443
50415    gdb_50416                 O=CC1NC=NC1C#N       2.26219    1.737580    1.127390   4.3646   66.39 -0.2587 -0.0559  0.2028  1030.3794  0.101894 -432.888256 -432.880484 -432.879540 -432.921340  27.643 -1466.406329 -1473.972205 -1481.676133 -1370.415023
50416    gdb_50417                 O=CC1OC=NC1C#C       2.22529    1.812400    1.165100   2.5497   67.61 -0.2564 -0.0366  0.2198  1018.2522  0.099464 -436.656281 -436.648206 -436.647262 -436.689935  28.721 -1481.715039 -1489.091407 -1496.795335 -1386.441602
50417    gdb_50418                 O=CN1CC=CC1C#C       2.21912    1.584400    1.003040   3.8264   77.26 -0.2456 -0.0042  0.2413  1151.5625  0.123778 -400.740360 -400.731986 -400.731042 -400.774065  30.514 -1670.808601 -1679.775077 -1688.664997 -1562.452229
50418    gdb_50419                 O=CN1CC=CC1C#N       2.26988    1.560000    1.007690   4.6096   72.14 -0.2655 -0.0239  0.2416  1127.9412  0.113417 -416.845320 -416.837309 -416.836365 -416.878766  28.506 -1588.067774 -1596.372856 -1604.669780 -1485.926252
50419    gdb_50420                 N=CN1C=NCC1C=O       2.14521    1.751690    1.089400   3.8029   74.49 -0.2287 -0.0434  0.1853  1092.3636  0.124915 -434.083618 -434.075316 -434.074372 -434.117460  29.199 -1588.655123 -1597.665524 -1606.555444 -1479.768506
50420    gdb_50421                 O=CC1C=CCN1C=O       2.35150    1.427920    0.940700   3.3917   72.90 -0.2458 -0.0501  0.1956  1189.0734  0.123692 -437.921724 -437.913380 -437.912436 -437.955811  29.413 -1647.940290 -1656.924964 -1665.814884 -1539.567604
50421    gdb_50422                 O=CC1CC=CC1C=O       2.51949    1.531970    1.181680   4.2415   74.20 -0.2378 -0.0332  0.2046  1070.9615  0.134713 -421.849883 -421.841548 -421.840603 -421.883549  30.221 -1751.463588 -1761.343089 -1770.825378 -1636.449346
50422    gdb_50423                 O=CC1CC=CN1C=O       2.17278    1.709800    1.096320   5.1433   73.73 -0.2203 -0.0425  0.1778  1090.0064  0.123927 -437.924009 -437.915807 -437.914862 -437.957603  29.293 -1649.374149 -1658.447929 -1667.337221 -1540.692100
50423    gdb_50424                 O=CC1CN=CN1C=O       2.15937    1.757110    1.096420   4.4973   69.07 -0.2528 -0.0507  0.2022  1067.2290  0.112641 -453.983150 -453.975075 -453.974131 -454.016706  28.132 -1537.881487 -1546.145780 -1554.442704 -1435.552967
50424    gdb_50425                 O=CC1NC=NC1C=O       2.11888    1.982650    1.187230   2.5058   67.29 -0.2364 -0.0424  0.1940  1003.3803  0.112582 -453.964727 -453.956804 -453.955860 -453.998025  28.283 -1526.320889 -1534.680564 -1542.977488 -1423.830471
50425    gdb_50426                 O=CC1OC=NC1C=O       2.20010    1.948020    1.197590   3.4708   62.99 -0.2507 -0.0493  0.2015   984.8091  0.099642 -473.837475 -473.829538 -473.828594 -473.871413  27.420 -1458.740052 -1466.202389 -1473.906317 -1363.388804
50426    gdb_50427                O=CC1CC=CC2CC12       3.10541    1.281010    1.018030   2.7068   81.19 -0.2357 -0.0198  0.2159  1180.8310  0.160514 -385.901519 -385.893569 -385.892624 -385.934471  30.693 -1920.198875 -1932.097701 -1942.765981 -1791.621654
50427    gdb_50428                O=CC1CC=CC2CN12       3.10835    1.419350    1.098130   2.2554   77.12 -0.2314 -0.0255  0.2058  1100.6550  0.148412 -401.937330 -401.929562 -401.928618 -401.969922  29.835 -1794.066429 -1805.190281 -1815.266193 -1671.640678
50428    gdb_50429                O=CC1CC=CC2NC12       3.20943    1.291210    1.029230   2.7842   77.84 -0.2359 -0.0211  0.2147  1154.1956  0.149083 -401.942882 -401.935048 -401.934104 -401.975827  29.879 -1797.550359 -1808.632795 -1818.708707 -1675.346119
50429    gdb_50430                O=CC1CC=CC2OC12       3.28641    1.292760    1.035060   2.6416   73.90 -0.2513 -0.0289  0.2224  1134.5730  0.136199 -421.825843 -421.818074 -421.817130 -421.858840  29.155 -1736.378271 -1746.612943 -1756.095859 -1620.944226
50430    gdb_50431                O=CC1OC=NC2CC12       3.05360    1.532560    1.207440   3.0284   69.52 -0.2421 -0.0312  0.2109  1014.9286  0.124789 -437.882057 -437.874492 -437.873548 -437.914970  27.987 -1623.048891 -1632.522394 -1641.412314 -1513.939509
50431    gdb_50432                O=CN1CC=CC2CC12       2.99102    1.461860    1.069250   3.8026   78.72 -0.2380  0.0078  0.2458  1114.8715  0.149704 -401.968620 -401.960928 -401.959984 -402.001215  29.537 -1813.701185 -1824.872728 -1834.948640 -1691.277317
50432    gdb_50433                 O=CC1CC=CC=CC1       3.05892    1.149470    0.900140   2.4565   85.83 -0.2232 -0.0328  0.1904  1290.2717  0.159865 -385.912227 -385.903604 -385.902659 -385.947631  31.518 -1926.918242 -1938.394754 -1949.063034 -1799.879672
50433    gdb_50434                 C1C=CC=CCN1C=O       2.69581    1.442150    1.102760   3.5712   81.80 -0.2277 -0.0372  0.1905  1125.5684  0.149799 -401.980575 -401.972589 -401.971645 -402.014003  29.983 -1821.203055 -1832.190111 -1842.266023 -1699.301902
50434    gdb_50435                 N=C1CC=CCN1C=O       2.79768    1.478290    1.075070   5.1200   76.92 -0.2414 -0.0149  0.2265  1113.1198  0.137240 -418.038506 -418.030416 -418.029472 -418.071774  29.811 -1708.951108 -1718.983722 -1728.466638 -1593.326927
50435    gdb_50436                 N=C1NC=CCN1C=O       2.80002    1.558360    1.106060   5.6303   74.70 -0.2183 -0.0119  0.2064  1069.1466  0.125952 -434.099258 -434.091216 -434.090272 -434.132347  29.791 -1598.469363 -1607.642917 -1616.532837 -1489.110232
50436    gdb_50437                 N=CN1CC=CCC1=O       2.61499    1.570590    0.992960   2.0092   77.36 -0.2510 -0.0166  0.2344  1147.2622  0.138036 -418.059173 -418.051177 -418.050233 -418.092321  29.680 -1721.919837 -1732.011436 -1741.494352 -1606.220355
50437    gdb_50438                 N=CN1CC=CNC1=O       3.04149    1.515950    1.045410   4.8572   74.22 -0.2219 -0.0118  0.2102  1095.6442  0.126310 -434.107604 -434.099443 -434.098499 -434.141260  29.603 -1603.706554 -1612.805434 -1621.695354 -1494.703220
50438    gdb_50439                 O=CC1CC=CCC1=O       2.64234    1.450630    0.992170   3.6627   73.71 -0.2441 -0.0313  0.2128  1157.1909  0.135249 -421.867528 -421.859222 -421.858278 -421.901243  30.300 -1762.535984 -1772.433683 -1781.916600 -1647.552490
50439    gdb_50440                 O=CC1CC=CNC1=O       2.11847    1.778980    1.166830   2.7181   71.31 -0.2259 -0.0375  0.1884  1053.1517  0.125180 -437.942752 -437.934752 -437.933808 -437.976098  29.405 -1661.135550 -1670.336087 -1679.226007 -1552.297879
50440    gdb_50441                 O=CC1CN=CNC1=O       2.56887    1.567290    1.011980   3.0669   67.24 -0.2563 -0.0349  0.2213  1094.2971  0.113540 -453.999080 -453.991217 -453.990273 -454.032289  28.321 -1547.877705 -1556.275031 -1564.571955 -1445.331440
50441    gdb_50442                 O=CC1CN=COC1=O       2.66972    1.564990    1.025440   1.9641   62.60 -0.2708 -0.0445  0.2264  1068.8483  0.100576 -473.868973 -473.861226 -473.860282 -473.902223  27.366 -1478.505330 -1486.086894 -1493.790822 -1382.722357
50442    gdb_50443               C1C=CCN(C1=O)C=O       3.03664    1.455280    0.995700   5.8152   72.24 -0.2406 -0.0306  0.2101  1127.0452  0.124562 -437.941092 -437.932856 -437.931912 -437.975695  29.177 -1660.093885 -1669.146330 -1678.036250 -1552.044993
50443    gdb_50444               C1C=CNC(=O)N1C=O       2.99169    1.535340    1.065940   5.9410   69.26 -0.2338 -0.0247  0.2092  1064.7397  0.114119 -454.009415 -454.001595 -454.000651 -454.042338  28.517 -1554.363011 -1562.787319 -1571.084243 -1451.637277
50444    gdb_50445                 O=CC1CC=CCC=C1       3.19793    1.166770    0.890590   2.6575   83.46 -0.2376 -0.0231  0.2145  1290.9492  0.159369 -385.905377 -385.896867 -385.895922 -385.939517  31.665 -1922.619805 -1934.167226 -1944.835506 -1794.788064
50445    gdb_50446                 O=CC1OC=NCC=C1       2.46810    1.645290    1.314700   3.5382   72.70 -0.2490 -0.0362  0.2128  1008.5601  0.124020 -437.883618 -437.875615 -437.874671 -437.916860  29.049 -1624.028433 -1633.227087 -1642.117007 -1515.125501
50446    gdb_50447               C1C=CCN(C=C1)C=O       3.23054    1.240460    0.956280   3.8359   82.97 -0.2171 -0.0011  0.2160  1220.2844  0.149433 -401.978092 -401.969955 -401.969010 -402.011781  30.315 -1819.644951 -1830.537252 -1840.612536 -1697.907577
50447    gdb_50448               C1C=CCN(C=N1)C=O       3.31951    1.282950    0.992470   4.2653   77.70 -0.2387 -0.0221  0.2166  1167.7960  0.137727 -418.028459 -418.020504 -418.019560 -418.061443  29.433 -1702.646525 -1712.763853 -1722.246769 -1586.844132
50448    gdb_50449               N=C1N(CCC1=O)C=O       3.08504    1.389480    0.974290   5.6403   69.77 -0.2525 -0.0834  0.1691  1129.6506  0.113122 -453.994562 -453.986524 -453.985579 -454.027916  28.649 -1545.042620 -1553.330131 -1561.626428 -1442.587343
50449    gdb_50450       [NH2+]=C1NC[C-](C=O)C1=O       3.09936    1.339440    0.940750  10.8902   77.59 -0.1906 -0.0513  0.1393  1161.9835  0.113039 -453.979404 -453.971211 -453.970267 -454.012203  30.222 -1535.530838 -1543.721086 -1552.018010 -1432.727294
50450    gdb_50451               N=CN1CCC(=O)C1=N       3.08173    1.388360    0.971240   5.5684   75.40 -0.2401 -0.0709  0.1692  1153.6101  0.125492 -434.094627 -434.086378 -434.085434 -434.128228  29.602 -1595.563369 -1604.607029 -1613.496949 -1486.525523
50451    gdb_50452               N=CN1CCC(=O)C1=O       3.11959    1.386200    0.973300   6.8795   70.70 -0.2378 -0.0792  0.1587  1138.5295  0.112885 -453.988741 -453.980471 -453.979527 -454.022688  28.948 -1541.389890 -1549.531819 -1557.828743 -1439.306726
50452    gdb_50453             C1CN(C(=O)C1=O)C=O       3.12761    1.384860    0.974450   6.6226   65.08 -0.2494 -0.0932  0.1562  1116.2289  0.100455 -473.886694 -473.878638 -473.877694 -473.920235  28.053 -1489.625417 -1497.013081 -1504.717009 -1394.025049
50453    gdb_50454               N=C1OCC(C=O)C=C1       4.86375    0.980630    0.845400   1.0526   75.95 -0.2589 -0.0556  0.2033  1291.5106  0.124769 -437.908538 -437.900506 -437.899562 -437.942228  29.173 -1639.665957 -1648.846413 -1657.736333 -1531.044149
50454    gdb_50455               O=CC1CCC(=O)C=C1       4.48990    0.951850    0.822490   0.7376   76.97 -0.2492 -0.0678  0.1814  1332.2041  0.135872 -421.871012 -421.862763 -421.861819 -421.904987  30.099 -1764.722225 -1774.655693 -1784.138609 -1649.901884
50455    gdb_50456               O=CC1CNC(=O)C=C1       4.41494    1.030780    0.872980   2.7524   72.46 -0.2476 -0.0510  0.1966  1254.5836  0.125159 -437.936723 -437.928769 -437.927824 -437.969716  29.343 -1657.352298 -1666.581700 -1675.470993 -1548.293116
50456    gdb_50457               O=CC1COC(=O)C=C1       4.60330    1.039900    0.877730   3.0696   68.68 -0.2726 -0.0579  0.2147  1229.8234  0.112440 -457.808920 -457.801112 -457.800168 -457.841988  28.199 -1589.425704 -1597.858170 -1606.155094 -1487.151149
50457    gdb_50458               O=CC1NCC(=O)C=C1       4.43345    1.002860    0.858090   1.9932   74.21 -0.2423 -0.0699  0.1724  1275.6953  0.124136 -437.906843 -437.898623 -437.897679 -437.940942  29.596 -1638.602329 -1647.664814 -1656.554734 -1530.237172
50458    gdb_50459               O=CC1OCC(=O)C=C1       4.45147    1.045690    0.877760   1.6742   69.77 -0.2474 -0.0685  0.1790  1234.4901  0.111263 -457.785382 -457.777409 -457.776464 -457.818599  28.736 -1574.655397 -1582.984324 -1591.280620 -1472.474341
50459    gdb_50460               C1CN(C=CC1=O)C=O       4.50742    1.042570    0.870950   2.7538   77.86 -0.2463 -0.0620  0.1842  1252.6843  0.125948 -437.950770 -437.943100 -437.942156 -437.983253  28.648 -1666.166917 -1675.574532 -1684.464452 -1556.787706
50460    gdb_50461                N=C1CCC(CO1)C=O       4.10994    1.011460    0.862610   2.2841   74.37 -0.2634 -0.0390  0.2244  1304.3398  0.148283 -439.112879 -439.104493 -439.103549 -439.146571  30.763 -1767.549153 -1778.284577 -1788.360489 -1645.557639
50461    gdb_50462                N=C1CNC(CO1)C=O       4.05196    1.058440    0.910380   2.6014   71.37 -0.2350 -0.0442  0.1908  1246.1945  0.136854 -455.148413 -455.140126 -455.139182 -455.181903  30.279 -1641.242887 -1651.151254 -1660.634170 -1525.501989
50462    gdb_50463                N=C1COC(CO1)C=O       4.41267    1.045520    0.872390   0.9607   67.43 -0.2683 -0.0476  0.2207  1253.6686  0.123751 -475.027120 -475.018857 -475.017912 -475.060853  29.517 -1577.401376 -1586.436251 -1595.325543 -1468.550528
50463    gdb_50464                N=C1OCC(CO1)C=O       4.74832    0.971630    0.843150   2.8481   68.74 -0.2567 -0.0544  0.2023  1293.9994  0.124220 -475.034577 -475.026232 -475.025288 -475.068946  29.316 -1582.080711 -1591.064130 -1599.954050 -1473.628958
50464    gdb_50465                C1CC(=O)CCC1C=O       4.01701    0.937340    0.814050   0.2599   76.55 -0.2457 -0.0299  0.2158  1376.9786  0.159341 -423.075690 -423.067032 -423.066088 -423.109942  31.802 -1892.816893 -1904.270814 -1914.939722 -1764.799409
50465    gdb_50466                O=CC1CCC(=O)CN1       3.59578    1.052260    0.907710   3.0763   73.02 -0.2183 -0.0345  0.1837  1270.4886  0.147866 -439.112037 -439.103561 -439.102617 -439.145691  31.275 -1767.020791 -1777.699739 -1787.775651 -1645.005431
50466    gdb_50467                O=CC1CCC(=O)CO1       4.16510    1.008300    0.847720   1.4868   69.14 -0.2441 -0.0401  0.2040  1294.6229  0.134622 -458.989744 -458.981277 -458.980333 -459.023721  30.540 -1702.551771 -1712.347814 -1721.830730 -1587.476661
50467    gdb_50468                O=CC1CCC(=O)NC1       4.33702    0.934120    0.808780   1.8892   73.65 -0.2466 -0.0375  0.2091  1362.2071  0.148751 -439.142026 -439.133444 -439.132500 -439.176291  31.088 -1785.839158 -1796.451590 -1806.527502 -1664.207206
50468    gdb_50469                O=CC1CCC(=O)OC1       4.39677    0.945770    0.818850   2.5024   69.96 -0.2680 -0.0450  0.2230  1334.3100  0.135867 -459.012496 -459.004046 -459.003102 -459.046769  30.088 -1716.828856 -1726.635567 -1736.118483 -1601.939488
50469    gdb_50470                O=CC1CNC(=O)CN1       4.30316    1.011290    0.846670   1.5246   69.35 -0.2302 -0.0431  0.1871  1288.9330  0.137427 -455.180216 -455.171858 -455.170914 -455.213825  30.454 -1661.199556 -1671.063370 -1680.546286 -1545.533332
50470    gdb_50471                O=CC1CNC(=O)CO1       4.44213    1.024510    0.856530   1.3431   66.07 -0.2484 -0.0463  0.2022  1263.0984  0.124270 -475.058110 -475.049817 -475.048873 -475.091717  29.743 -1596.847880 -1605.863929 -1614.753849 -1487.917965
50471    gdb_50472              C1C(CNC(=O)N1)C=O       4.54947    0.950610    0.824370   2.4556   70.15 -0.2477 -0.0426  0.2051  1324.7767  0.137417 -455.200163 -455.191482 -455.190537 -455.234678  30.881 -1673.716478 -1683.377606 -1692.859895 -1558.618777
50472    gdb_50473                O=CC1CNC(=O)OC1       4.53800    1.019640    0.865990   3.1658   66.00 -0.2580 -0.0492  0.2088  1253.6311  0.125222 -475.075423 -475.067196 -475.066252 -475.109139  29.257 -1607.711943 -1616.769408 -1625.659328 -1498.850427
50473    gdb_50474                O=CC1COC(=O)CN1       4.28106    1.043150    0.888780   2.6387   66.13 -0.2354 -0.0503  0.1851  1237.2299  0.124468 -475.049328 -475.041066 -475.040122 -475.083016  29.513 -1591.337096 -1600.372598 -1609.262518 -1482.458010
50474    gdb_50475                O=CC1COC(=O)CO1       4.44504    1.041150    0.869160   2.4313   62.35 -0.2679 -0.0532  0.2147  1235.1214  0.111384 -494.927958 -494.919767 -494.918823 -494.961738  28.699 -1527.447267 -1535.638770 -1543.935694 -1425.363476
50475    gdb_50476              C1C(COC(=O)O1)C=O       4.70679    0.970410    0.846570   3.7520   63.53 -0.2812 -0.0601  0.2211  1271.3230  0.112252 -494.942661 -494.934464 -494.933520 -494.977009  28.219 -1536.673532 -1544.861270 -1553.158194 -1434.946166
50476    gdb_50477              C1C(=O)COC(O1)C=O       4.51816    1.013390    0.869710   1.0083   62.57 -0.2540 -0.0464  0.2077  1247.5994  0.110513 -494.905151 -494.896844 -494.895900 -494.939203  29.112 -1513.135670 -1521.254381 -1529.551305 -1411.222560
50477    gdb_50478                C1CN(CCC1=O)C=O       3.77307    1.078350    0.908160   2.0103   74.44 -0.2513 -0.0276  0.2237  1254.1064  0.149173 -439.144821 -439.136648 -439.135704 -439.178253  30.346 -1787.593046 -1798.462129 -1808.538041 -1665.438379
50478    gdb_50479               O=CC1CCC(=C1)C#C       4.23011    0.879360    0.757830   2.6360   86.82 -0.2368 -0.0420  0.1948  1445.6904  0.134715 -384.684953 -384.676240 -384.675296 -384.719161  31.817 -1784.644381 -1794.287312 -1803.770228 -1670.226273
50479    gdb_50480               O=CC1CCC(=C1)C#N       4.18614    0.882640    0.758630   2.8723   79.81 -0.2628 -0.0640  0.1988  1415.7654  0.124483 -400.789099 -400.780737 -400.779793 -400.823224  29.685 -1701.392762 -1710.366768 -1719.256688 -1593.299944
50480    gdb_50481               O=CC1CNC(=N1)C#C       4.37807    0.970370    0.873030   2.6783   76.62 -0.2298 -0.0387  0.1911  1287.7396  0.111945 -416.790045 -416.781674 -416.780729 -416.823761  30.168 -1553.382214 -1561.461393 -1569.757689 -1451.410119
50481    gdb_50482               O=CC1CNC(=N1)C#N       4.35943    0.974210    0.876410   3.3674   70.60 -0.2520 -0.0619  0.1901  1257.8409  0.101475 -432.890550 -432.882500 -432.881556 -432.924092  28.278 -1467.845835 -1475.237263 -1482.941191 -1372.141927
50482    gdb_50483               O=CC1COC(=N1)C#C       4.37047    0.994970    0.909410   1.7511   72.73 -0.2500 -0.0487  0.2013  1244.0376  0.099509 -436.667391 -436.659221 -436.658277 -436.701044  28.867 -1488.686664 -1496.003419 -1503.707347 -1393.412600
50483    gdb_50484               O=CC1COC(=N1)C#N       4.38208    0.995690    0.908340   3.7023   66.66 -0.2733 -0.0732  0.2001  1218.2496  0.089057 -452.765726 -452.757899 -452.756955 -452.799156  26.960 -1401.788590 -1408.431400 -1415.542332 -1312.751966
50484    gdb_50485               O=CC1NCC(=C1)C#N       3.94005    0.936850    0.792520   3.3637   76.53 -0.2432 -0.0673  0.1759  1354.0216  0.112681 -416.826788 -416.818421 -416.817477 -416.861007  29.349 -1576.438777 -1584.520466 -1592.817390 -1474.782319
50485    gdb_50486               O=CC1OCC(=C1)C#C       3.95334    0.992520    0.933180   3.0186   79.24 -0.2338 -0.0490  0.1848  1255.1840  0.110329 -420.599160 -420.590742 -420.589798 -420.632945  30.206 -1594.475269 -1602.525582 -1610.822506 -1492.906662
50486    gdb_50487               O=CC1OCC(=C1)C#N       3.93928    0.997330    0.935950   3.2706   72.62 -0.2559 -0.0725  0.1834  1225.0945  0.100093 -436.701623 -436.693571 -436.692627 -436.735252  28.079 -1510.167552 -1517.558353 -1525.262281 -1414.878428
50487    gdb_50488               C#CC1=CN(CC1)C=O       3.75340    0.997770    0.796040   3.6057   89.47 -0.2078 -0.0326  0.1752  1364.9550  0.124099 -400.758623 -400.749980 -400.749036 -400.794274  30.800 -1682.268798 -1691.066474 -1699.956394 -1575.133559
50488    gdb_50489               C1CN(C=C1C#N)C=O       3.71322    1.004880    0.798700   5.3080   81.76 -0.2361 -0.0552  0.1809  1333.2726  0.114065 -416.863657 -416.855439 -416.854495 -416.898323  28.525 -1599.574407 -1607.749594 -1616.046518 -1498.198445
50489    gdb_50490                O=CC1CC(CN1)C#N       3.89845    0.960830    0.895020   2.9115   73.57 -0.2473 -0.0468  0.2005  1292.4519  0.137394 -418.032679 -418.024336 -418.023392 -418.066456  30.134 -1705.294613 -1715.168467 -1724.651383 -1589.989834
50490    gdb_50491                O=CC1CC(CO1)C#C       3.51240    1.015880    0.854720   1.8613   74.79 -0.2489 -0.0332  0.2157  1319.3910  0.134357 -421.802689 -421.793914 -421.792970 -421.837164  31.648 -1721.848928 -1731.452326 -1740.935242 -1607.342341
50491    gdb_50492                O=CC1CC(CO1)C#N       4.12819    1.007900    0.929630   2.4401   68.82 -0.2630 -0.0483  0.2147  1233.3911  0.124249 -437.907981 -437.899607 -437.898663 -437.942738  29.333 -1639.316434 -1648.282283 -1657.172203 -1531.364178
50492    gdb_50493                O=CC1CCC(C1)C#C       4.32510    0.843690    0.744180   2.3716   83.20 -0.2500 -0.0225  0.2275  1491.3082  0.158559 -385.882836 -385.873805 -385.872861 -385.917884  33.239 -1908.475125 -1919.695613 -1930.364521 -1781.213162
50493    gdb_50494                O=CC1CCC(C1)C#N       4.32753    0.843680    0.745450   2.8426   77.70 -0.2627 -0.0347  0.2281  1461.2236  0.148452 -401.990492 -401.981853 -401.980909 -402.025243  31.084 -1827.426062 -1838.003354 -1848.079266 -1706.355103
50494    gdb_50495                O=CC1CCC(N1)C#N       3.88473    1.043700    0.971500   3.8866   72.33 -0.2529 -0.0437  0.2092  1217.5065  0.137102 -418.031561 -418.023215 -418.022271 -418.065477  30.195 -1704.593058 -1714.465030 -1723.947946 -1589.375503
50495    gdb_50496                O=CC1CCC(O1)C#C       3.91765    1.071030    1.012230   3.1086   74.30 -0.2469 -0.0279  0.2190  1202.6427  0.134324 -421.800246 -421.791579 -421.790635 -421.834589  31.465 -1720.315924 -1729.987092 -1739.470008 -1605.726505
50496    gdb_50497                O=CC1CCC(O1)C#N       4.44693    0.992310    0.929200   2.0826   68.71 -0.2641 -0.0441  0.2199  1233.8604  0.123963 -437.908387 -437.900026 -437.899082 -437.942578  29.562 -1639.571203 -1648.545209 -1657.435129 -1531.263777
50497    gdb_50498                O=CC1CNC(C1)C#N       4.50509    0.853320    0.761420   2.0282   74.64 -0.2578 -0.0384  0.2194  1423.2889  0.137137 -418.025693 -418.017185 -418.016240 -418.060308  30.415 -1700.910835 -1710.681150 -1720.163439 -1586.131909
50498    gdb_50499                O=CC1COC(C1)C#C       3.60352    0.975260    0.910890   1.8191   74.90 -0.2555 -0.0276  0.2279  1295.9158  0.134732 -421.799926 -421.791222 -421.790278 -421.834481  31.387 -1720.115121 -1729.763071 -1739.245988 -1605.658734
50499    gdb_50500                O=CC1COC(C1)C#N       3.67201    0.971680    0.907230   2.8928   69.78 -0.2690 -0.0406  0.2284  1273.8041  0.124278 -437.905310 -437.896885 -437.895941 -437.939993  29.462 -1637.640358 -1646.574203 -1655.464123 -1529.641666
50500    gdb_50501                O=CC1COC(O1)C#C       4.19156    1.090480    1.021380   3.2481   67.47 -0.2551 -0.0331  0.2220  1160.1804  0.110281 -457.719178 -457.710762 -457.709817 -457.753432  29.763 -1533.111791 -1541.162732 -1549.459028 -1431.581462
50501    gdb_50502                O=CC1COC(O1)C#N       4.20563    1.098130    1.030420   3.8469   62.30 -0.2722 -0.0476  0.2247  1128.7068  0.099866 -473.823122 -473.815030 -473.814086 -473.857148  27.849 -1449.733415 -1457.098488 -1464.802416 -1354.437388
50502    gdb_50503                O=CC1OCC(O1)C#C       3.94814    1.014300    0.934350   3.6147   67.98 -0.2502 -0.0402  0.2100  1237.7885  0.110160 -457.720469 -457.711875 -457.710931 -457.755155  30.103 -1533.921905 -1541.861149 -1550.158073 -1432.662660
50503    gdb_50504                O=CC1OCC(O1)C#N       4.18215    1.000820    0.926900   3.9733   62.97 -0.2657 -0.0547  0.2110  1217.1856  0.099723 -473.823961 -473.815708 -473.814764 -473.858333  28.177 -1450.259895 -1457.523939 -1465.227867 -1355.180987
50504    gdb_50505                O=CN1CCC(C1)C#C       5.20789    0.869120    0.769170   3.5570   80.33 -0.2427  0.0243  0.2670  1429.4829  0.148060 -401.952663 -401.943882 -401.942938 -401.986881  32.006 -1803.688024 -1814.176210 -1824.252122 -1682.282603
50505    gdb_50506                O=CN1CCC(C1)C#N       5.20304    0.871540    0.771160   0.6682   74.99 -0.2574  0.0106  0.2680  1397.3249  0.137794 -418.058886 -418.050458 -418.049514 -418.092952  29.937 -1721.739741 -1731.560257 -1741.043173 -1606.616313
50506    gdb_50507                O=CC1CCC(C1)C=O       4.30980    0.798380    0.712060   1.4593   78.12 -0.2539 -0.0346  0.2193  1533.7761  0.158602 -423.061070 -423.052092 -423.051148 -423.096508  31.967 -1883.642711 -1894.895830 -1905.564738 -1756.369453
50507    gdb_50508                O=CC1CCC(O1)C=O       4.58973    0.959180    0.881060   0.9242   68.26 -0.2472 -0.0411  0.2060  1284.6157  0.134034 -458.982907 -458.974187 -458.973243 -459.017783  30.505 -1698.261492 -1707.898775 -1717.381691 -1583.750512
50508    gdb_50509                O=CC1CCN(C1)C=O       3.44643    0.963920    0.901630   2.7765   74.14 -0.2482 -0.0358  0.2124  1318.7794  0.147819 -439.128054 -439.119192 -439.118248 -439.163271  30.876 -1777.071603 -1787.508332 -1797.584244 -1656.037039
50509    gdb_50510                O=CC1COC(C1)C=O       3.76980    0.962010    0.864670   1.9283   69.19 -0.2543 -0.0439  0.2105  1312.7195  0.134417 -458.979260 -458.970514 -458.969569 -459.014711  30.334 -1695.972967 -1705.593935 -1715.076223 -1581.822805
50510    gdb_50511                O=CC1COC(O1)C=O       3.52869    1.102340    0.986670   4.8937   62.63 -0.2518 -0.0454  0.2064  1181.2235  0.110089 -494.898269 -494.889774 -494.888830 -494.932876  28.922 -1508.817153 -1516.817892 -1525.114816 -1407.252311
50511    gdb_50512               O=CC1CCC(C=O)=C1       4.03335    0.889370    0.789260   1.2787   79.47 -0.2532 -0.0740  0.1793  1405.3882  0.135068 -421.862418 -421.853785 -421.852841 -421.896984  30.438 -1759.329413 -1769.021917 -1778.504833 -1644.879929
50512    gdb_50513               O=CC1CNC(C=O)=N1       4.40697    0.948330    0.869050   1.4443   70.33 -0.2389 -0.0786  0.1603  1287.3147  0.112279 -453.970754 -453.962481 -453.961536 -454.004650  28.972 -1530.102885 -1538.242932 -1546.539229 -1427.987718
50513    gdb_50514               O=CC1COC(C=O)=N1       4.40987    0.965060    0.893140   2.7564   66.38 -0.2647 -0.0854  0.1793  1254.5334  0.099755 -473.843780 -473.835673 -473.834729 -473.877702  27.709 -1462.696496 -1470.052157 -1477.756085 -1367.335208
50514    gdb_50515               O=CC1OCC(C=O)=C1       4.22750    0.922330    0.801930   0.8521   72.60 -0.2521 -0.0815  0.1706  1347.9916  0.110426 -457.779086 -457.770626 -457.769682 -457.813421  29.088 -1570.704600 -1578.727930 -1587.024854 -1469.225100
50515    gdb_50516               C1CN(C=C1C=O)C=O       4.21820    0.937390    0.774300   3.1188   82.36 -0.2343 -0.0638  0.1705  1381.3078  0.124721 -437.940303 -437.931906 -437.930962 -437.974699  29.215 -1659.598780 -1668.550196 -1677.440116 -1551.419994
50516    gdb_50517                 O=CC1CCC11CCC1       2.51676    1.309360    1.033830   2.9410   83.06 -0.2422 -0.0193  0.2229  1235.2454  0.182159 -387.078813 -387.069989 -387.069045 -387.113101  33.103 -2031.109836 -2044.237324 -2056.092224 -1890.000005
50517    gdb_50518                 O=CC1CCC11CCO1       2.12418    1.752720    1.158500   2.2009   75.76 -0.2383 -0.0258  0.2125  1105.1669  0.158406 -423.007346 -422.998800 -422.997856 -423.041363  31.369 -1849.930417 -1861.454620 -1872.123528 -1721.765469
50518    gdb_50519                 O=CC1CCC11COC1       2.44910    1.346400    1.034860   3.1729   75.55 -0.2502 -0.0290  0.2212  1191.9802  0.158332 -422.995705 -422.987015 -422.986071 -423.030386  31.283 -1842.625585 -1854.059427 -1864.728335 -1714.877303
50519    gdb_50520                 O=CC1COC11CCC1       2.29473    1.482040    1.085230   1.4301   75.83 -0.2480 -0.0332  0.2147  1160.9193  0.158357 -423.005431 -422.996889 -422.995945 -423.039753  31.410 -1848.728738 -1860.255451 -1870.924359 -1720.755180
50520    gdb_50521                 O=CC1COC11COC1       2.49596    1.372130    1.048860   2.1078   68.65 -0.2577 -0.0417  0.2161  1148.9837  0.134401 -458.920291 -458.911883 -458.910939 -458.954709  29.678 -1658.969389 -1668.802455 -1678.285371 -1544.171010
50521    gdb_50522                 O=CC1NCC11CCO1       2.18454    1.689490    1.134630   2.1853   72.36 -0.2369 -0.0293  0.2076  1100.5654  0.146789 -439.045941 -439.037358 -439.036414 -439.080478  30.788 -1725.544956 -1736.156761 -1746.232673 -1604.083686
50522    gdb_50523                 O=CC1OCC11CCC1       2.98001    1.264710    1.076420   3.8486   75.71 -0.2418 -0.0290  0.2128  1174.4172  0.158178 -422.996007 -422.987434 -422.986490 -423.030246  31.248 -1842.815093 -1854.322353 -1864.991261 -1714.789452
50523    gdb_50524                 O=CC1OCC11CCO1       2.83925    1.352420    1.102150   3.5137   69.18 -0.2473 -0.0342  0.2131  1117.4155  0.134167 -458.922013 -458.913596 -458.912652 -458.956377  29.720 -1660.049959 -1669.877378 -1679.360294 -1545.217695
50524    gdb_50525                 O=CC1OCC11COC1       2.88064    1.311160    1.080830   2.2497   68.35 -0.2519 -0.0400  0.2119  1125.5409  0.134291 -458.912441 -458.904005 -458.903061 -458.947046  29.467 -1654.043443 -1663.858939 -1673.341855 -1539.362408
50525    gdb_50526               C1CC2(C1)CCN2C=O       3.00830    1.203680    1.008000   4.2732   81.29 -0.2354  0.0269  0.2624  1240.7224  0.171492 -403.153083 -403.144451 -403.143507 -403.187197  31.967 -1929.110758 -1941.469548 -1952.731452 -1794.269114
50526    gdb_50527               C1CN(C12COC2)C=O       2.85446    1.263230    1.017670   3.3587   73.76 -0.2469  0.0159  0.2628  1187.0718  0.147597 -439.068686 -439.060191 -439.059247 -439.103146  30.182 -1739.817648 -1750.484674 -1760.560586 -1618.308060
50527    gdb_50528                 O=CC1CCC1C1CC1       2.23863    1.274020    0.899250   2.8932   83.46 -0.2420 -0.0185  0.2235  1343.1026  0.182061 -387.073869 -387.064800 -387.063856 -387.108693  33.597 -2028.007432 -2040.981180 -2052.836080 -1887.233945
50528    gdb_50529                 O=CC1CCC1C1CO1       2.33447    1.403450    1.011960   4.0143   75.69 -0.2408 -0.0175  0.2233  1204.6552  0.158416 -422.996680 -422.987962 -422.987018 -423.031111  31.684 -1843.237406 -1854.653678 -1865.322586 -1715.332247
50529    gdb_50530                 O=CC1CCC1N1CC1       2.25533    1.395930    0.958050   3.4213   80.48 -0.2345 -0.0131  0.2214  1262.3252  0.170302 -403.110436 -403.101591 -403.100647 -403.144941  32.552 -1902.349382 -1914.574512 -1925.836416 -1767.753094
50530    gdb_50531                 O=CC1CCN1C1CC1       2.80714    1.219750    0.990660   1.7042   80.54 -0.2151 -0.0305  0.1847  1256.1199  0.170054 -403.110624 -403.101647 -403.100703 -403.145554  32.706 -1902.467353 -1914.609653 -1925.871557 -1768.137757
50531    gdb_50532                 O=CC1COC1C1CC1       2.26482    1.321780    0.909890   1.3017   76.55 -0.2474 -0.0311  0.2163  1290.5879  0.158270 -422.996086 -422.987233 -422.986289 -423.031119  31.813 -1842.864666 -1854.196224 -1864.865132 -1715.337267
50532    gdb_50533                 O=CC1COC1C1CN1       2.59370    1.306350    1.007750   2.5380   72.14 -0.2514 -0.0358  0.2157  1194.0116  0.147487 -439.036809 -439.028228 -439.027284 -439.071222  30.625 -1719.814544 -1730.427604 -1740.503516 -1598.275463
50533    gdb_50534                 O=CC1COC1C1CO1       2.56020    1.382130    1.051490   2.2919   68.69 -0.2521 -0.0334  0.2187  1143.9101  0.134655 -458.917805 -458.909354 -458.908410 -458.952207  29.856 -1657.409401 -1667.215484 -1676.698400 -1542.600982
50534    gdb_50535                 O=CC1OCC1C1CC1       2.62619    1.228130    0.969520   3.7349   75.82 -0.2414 -0.0272  0.2142  1256.6394  0.158115 -422.992218 -422.983358 -422.982414 -423.027168  31.719 -1840.437461 -1851.764626 -1862.433534 -1712.857979
50535    gdb_50536                 O=CC1OCC1C1CO1       2.26710    1.595890    1.099260   3.5009   67.75 -0.2452 -0.0328  0.2123  1104.6231  0.134221 -458.915666 -458.907126 -458.906181 -458.950056  30.027 -1656.067160 -1665.817394 -1675.299683 -1541.251210
50536    gdb_50537                 O=CC1OCC1N1CC1       2.19971    1.603600    1.011060   3.1651   72.62 -0.2426 -0.0286  0.2140  1166.0704  0.146069 -439.029403 -439.020711 -439.019767 -439.063882  30.947 -1715.167212 -1725.710618 -1735.786530 -1593.669547
50537    gdb_50538                 O=CN1CCC1C1CC1       2.83426    1.110080    0.839470   4.3385   81.85 -0.2369  0.0263  0.2632  1381.7863  0.171399 -403.146803 -403.137864 -403.136919 -403.181613  32.392 -1925.170002 -1937.336146 -1948.597423 -1790.765104
50538    gdb_50539                 O=CN1CCC1C1CN1       2.89457    1.103600    0.839700   3.2158   78.36 -0.2422  0.0185  0.2608  1355.4974  0.160191 -419.185421 -419.176630 -419.175686 -419.220204  31.394 -1800.798973 -1812.168808 -1822.837716 -1672.754506
50539    gdb_50540                 O=CN1CCC1C1CO1       2.96759    1.089900    0.836370   2.4054   74.48 -0.2466  0.0184  0.2650  1340.5675  0.147340 -439.066926 -439.058204 -439.057260 -439.101741  30.684 -1738.713232 -1749.237813 -1759.313725 -1617.426410
50540    gdb_50541                  O=CC1CCC1CC#C       2.60860    1.137350    0.849590   2.7347   81.88 -0.2483 -0.0256  0.2227  1352.4791  0.157013 -385.854009 -385.844631 -385.843687 -385.888874  34.097 -1890.385923 -1901.388666 -1912.057574 -1763.009126
50541    gdb_50542                  O=CC1CCC1CC#N       2.60445    1.148030    0.855340   4.9371   76.66 -0.2636 -0.0377  0.2259  1318.6266  0.146882 -401.962958 -401.953969 -401.953024 -401.997645  31.945 -1810.148229 -1820.505893 -1830.581177 -1689.037110
50542    gdb_50543                  O=CC1CCN1CC#C       3.33809    1.019760    0.887380   1.3582   79.13 -0.2216 -0.0403  0.1813  1322.6687  0.145116 -401.884146 -401.874810 -401.873866 -401.919552  33.186 -1760.692990 -1770.832908 -1780.908820 -1640.033050
50543    gdb_50544                  O=CC1CCN1CC#N       3.00476    1.113040    0.901650   4.8556   74.05 -0.2341 -0.0432  0.1909  1271.0433  0.134978 -417.995161 -417.986285 -417.985341 -418.029731  31.085 -1681.751730 -1691.291122 -1700.774038 -1566.944566
50544    gdb_50545                  O=CC1CNC1CC#N       2.81370    1.124920    0.869110   5.3327   73.58 -0.2507 -0.0402  0.2105  1294.4642  0.135624 -418.003211 -417.994320 -417.993376 -418.038206  31.080 -1686.803178 -1696.333157 -1705.816073 -1572.262705
50545    gdb_50546                  O=CC1COC1CC#C       2.73294    1.144890    0.856560   2.6380   75.01 -0.2506 -0.0390  0.2116  1312.8252  0.132847 -421.773392 -421.764081 -421.763137 -421.809004  32.463 -1703.464797 -1712.731850 -1722.214766 -1589.671687
50546    gdb_50547                  O=CC1COC1CC#N       2.75541    1.151330    0.864900   5.7994   69.86 -0.2717 -0.0505  0.2212  1277.6485  0.122757 -437.881382 -437.872481 -437.871537 -437.916750  30.302 -1622.625322 -1631.260474 -1640.150394 -1515.056475
50547    gdb_50548                  O=CC1OCC1CC#C       2.68261    1.121440    0.840150   1.8208   74.13 -0.2499 -0.0404  0.2095  1326.3244  0.132897 -421.773622 -421.764318 -421.763374 -421.809142  32.484 -1703.609124 -1712.880569 -1722.363485 -1589.758283
50548    gdb_50549                  O=CC1OCC1CC#N       2.66646    1.138140    0.846880   2.7957   68.95 -0.2627 -0.0525  0.2102  1290.4845  0.122653 -437.880783 -437.871859 -437.870915 -437.916145  30.396 -1622.249444 -1630.870163 -1639.760083 -1514.676832
50549    gdb_50550                  O=CN1CCC1CC#C       2.21843    1.310790    0.862880   4.1701   79.51 -0.2417  0.0219  0.2636  1314.0130  0.146462 -401.925691 -401.916469 -401.915525 -401.960626  32.911 -1786.762852 -1796.974305 -1807.050217 -1665.807354
50550    gdb_50551                  O=CN1CCC1CC#N       2.25043    1.303920    0.864850   6.0406   74.57 -0.2538  0.0077  0.2616  1287.8444  0.136167 -418.032168 -418.023323 -418.022378 -418.066891  30.844 -1704.973956 -1714.532801 -1724.015089 -1590.262801
50551    gdb_50552               O=CC1CC2(CC2)CO1       2.78577    1.366620    1.245610   3.0532   75.17 -0.2384 -0.0222  0.2161  1096.8603  0.158801 -423.021258 -423.012817 -423.011873 -423.055215  31.329 -1858.660323 -1870.250414 -1880.919322 -1730.457724
50552    gdb_50553               O=CC1CC2(CN2)CO1       2.94906    1.302090    1.221000   4.1818   71.67 -0.2420 -0.0271  0.2149  1096.4310  0.147601 -439.061221 -439.052999 -439.052055 -439.094949  30.432 -1735.133294 -1745.971629 -1756.047541 -1613.164369
50553    gdb_50554               O=CC1CC2(CO2)CO1       2.95169    1.331260    1.244750   3.8117   68.14 -0.2446 -0.0271  0.2175  1067.4905  0.134764 -458.945249 -458.937141 -458.936196 -458.978780  29.741 -1674.630758 -1684.652077 -1694.134365 -1559.275779
50554    gdb_50555               O=CC1CCC2(CC2)C1       3.83191    0.953120    0.861610   2.9059   83.87 -0.2459 -0.0172  0.2287  1391.8270  0.183044 -387.104361 -387.095695 -387.094751 -387.138990  32.967 -2047.141436 -2060.368071 -2072.222971 -1906.245585
50555    gdb_50556               O=CC1CCC2(CC2)O1       3.00359    1.316230    1.142240   3.0819   76.04 -0.2285 -0.0230  0.2055  1140.1568  0.158446 -423.024549 -423.016152 -423.015207 -423.058549  31.597 -1860.725455 -1872.343156 -1883.011437 -1732.549839
50556    gdb_50557               O=CC1CCC2(CO2)C1       4.09764    0.943460    0.848940   2.5353   76.64 -0.2508 -0.0231  0.2277  1360.2589  0.158862 -423.030662 -423.022224 -423.021279 -423.064913  31.451 -1864.561417 -1876.153391 -1886.821672 -1736.543306
50557    gdb_50558               O=CC1COC2(CC2)C1       4.33745    0.964150    0.888160   2.1960   77.26 -0.2445 -0.0236  0.2210  1330.0636  0.158842 -423.024599 -423.016121 -423.015177 -423.058915  31.548 -1860.756830 -1872.323704 -1882.992612 -1732.779507
50558    gdb_50559               O=CC1OCC2(CC2)O1       3.48321    1.164550    1.019070   3.8162   69.74 -0.2402 -0.0344  0.2059  1183.8465  0.134375 -458.945665 -458.937353 -458.936409 -458.979690  30.274 -1674.891802 -1684.785109 -1694.268025 -1559.846812
50559    gdb_50560               C1CC12CCN(C2)C=O       4.22637    1.005160    0.910330   4.2549   81.03 -0.2356  0.0287  0.2642  1319.5805  0.172517 -403.173723 -403.165280 -403.164336 -403.207432  31.801 -1942.062544 -1954.539933 -1965.801837 -1806.966759
50560    gdb_50561               O=CN1CCC2(CN2)C1       4.38258    0.997440    0.900350   3.7661   77.43 -0.2390  0.0249  0.2638  1303.0590  0.161311 -419.214832 -419.206523 -419.205579 -419.248576  30.890 -1819.254640 -1830.926935 -1841.595843 -1690.558192
50561    gdb_50562               O=CN1CCC2(CO2)C1       4.54050    0.988220    0.887490   2.9180   73.58 -0.2441  0.0192  0.2632  1292.7972  0.148371 -439.097121 -439.088861 -439.087917 -439.131086  30.219 -1757.660867 -1768.475357 -1778.551269 -1635.840662
50562    gdb_50563                 O=CC1CCC2CC1C2       2.98697    1.310890    1.147180   2.9025   81.60 -0.2421 -0.0197  0.2224  1149.2681  0.184991 -387.098800 -387.090883 -387.089939 -387.131745  31.079 -2043.651858 -2057.348497 -2069.203397 -1901.699282
50563    gdb_50564                 O=CC1CCC2CC1O2       3.15155    1.325990    1.174830   3.6860   74.50 -0.2379 -0.0194  0.2185  1101.4277  0.160864 -423.026380 -423.018641 -423.017697 -423.059345  29.704 -1861.874424 -1873.905026 -1884.573934 -1733.049336
50564    gdb_50565                 O=CC1CCC2CN1C2       3.16110    1.369500    1.177600   2.8042   78.22 -0.2210 -0.0221  0.1989  1103.4173  0.173207 -403.130778 -403.123093 -403.122149 -403.163300  30.163 -1915.114170 -1928.067211 -1939.329115 -1779.273532
50565    gdb_50566                 O=CC1COC2CC1C2       3.18139    1.367800    1.194990   2.7611   74.81 -0.2401 -0.0278  0.2123  1080.3132  0.160721 -423.018183 -423.010580 -423.009636 -423.050676  29.607 -1856.730733 -1868.846676 -1879.515584 -1727.609461
50566    gdb_50567                 O=CC1COC2CN1C2       3.30378    1.396940    1.200350   2.3377   71.34 -0.2270 -0.0319  0.1952  1052.6577  0.148818 -439.044661 -439.037181 -439.036237 -439.076966  28.888 -1724.741744 -1736.045692 -1746.121604 -1601.879875
50567    gdb_50568                 O=CC1NCC2CC1O2       3.04207    1.470710    1.261380   4.3033   70.46 -0.2210 -0.0219  0.1991  1033.4321  0.149025 -439.064101 -439.056428 -439.055484 -439.096815  29.333 -1736.940519 -1748.123357 -1758.199269 -1614.335301
50568    gdb_50569                 O=CC1OCC2CC1C2       2.93417    1.525730    1.389770   3.0497   74.75 -0.2376 -0.0230  0.2146  1007.7935  0.160707 -423.018857 -423.011302 -423.010357 -423.051071  29.437 -1857.153674 -1869.299738 -1879.968018 -1727.857327
50569    gdb_50570                 O=CC1OCC2CC1O2       3.08690    1.562350    1.418870   3.5036   67.53 -0.2386 -0.0232  0.2154   960.7525  0.136494 -458.942066 -458.934768 -458.933824 -458.974012  28.012 -1672.633397 -1683.162998 -1692.645914 -1556.283816
50570    gdb_50571                 O=CN1CCC2CC1C2       3.33332    1.319980    1.132010   4.1553   80.22 -0.2312  0.0353  0.2666  1129.3111  0.174398 -403.171659 -403.164103 -403.163159 -403.203945  29.931 -1940.767365 -1953.801355 -1965.063259 -1804.778635
50571    gdb_50572                 O=CN1CCN2CC1C2       3.50807    1.320160    1.136660   2.9530   76.52 -0.2265  0.0297  0.2562  1103.0729  0.162544 -419.196473 -419.188987 -419.188043 -419.228876  29.138 -1807.734202 -1819.922937 -1830.591845 -1678.196264
50572    gdb_50573                 O=CC1CC2CC2CO1       3.48690    1.196550    0.990500   2.8617   75.15 -0.2538 -0.0279  0.2259  1204.7901  0.159887 -423.025045 -423.016976 -423.016032 -423.058215  30.669 -1861.036699 -1872.860224 -1883.529132 -1732.340251
50573    gdb_50574                 O=CC1CC2NC2CO1       3.57192    1.196650    0.984070   3.8368   72.01 -0.2511 -0.0269  0.2242  1188.2272  0.148392 -439.066560 -439.058598 -439.057654 -439.099737  29.878 -1738.483564 -1749.485052 -1759.560964 -1616.168882
50574    gdb_50575                 O=CC1CC2OC2CO1       3.60086    1.207780    0.991840   3.1469   68.17 -0.2597 -0.0334  0.2263  1163.1139  0.135542 -458.950569 -458.942708 -458.941764 -458.983630  29.128 -1677.969106 -1688.145420 -1697.628336 -1562.319197
50575    gdb_50576                 O=CC1CCC2CC2C1       3.52552    1.069230    0.914920   2.8511   82.57 -0.2443 -0.0183  0.2260  1311.0934  0.184233 -387.105182 -387.096826 -387.095881 -387.138692  32.204 -2047.656621 -2061.077783 -2072.932056 -1906.058588
50576    gdb_50577                 O=CC1CCC2CC2O1       3.33389    1.244760    1.013230   3.8805   75.97 -0.2492 -0.0202  0.2289  1189.5911  0.159470 -423.020391 -423.012314 -423.011370 -423.053388  30.816 -1858.116272 -1869.934777 -1880.603685 -1729.311265
50577    gdb_50578                 O=CC1CCC2CN2C1       3.55144    1.100540    0.937830   3.0034   79.95 -0.2265 -0.0248  0.2017  1269.0459  0.172282 -403.137471 -403.129210 -403.128265 -403.171029  31.368 -1919.314088 -1931.905683 -1943.166960 -1784.123549
50578    gdb_50579                 O=CC1CCC2OC2C1       3.61423    1.091490    0.932600   2.0905   75.54 -0.2491 -0.0233  0.2258  1253.8737  0.160121 -423.035656 -423.027558 -423.026613 -423.068992  30.577 -1867.695197 -1879.500524 -1890.168805 -1739.102915
50579    gdb_50580                 O=CC1CCN2CC2C1       3.71836    1.068980    0.922340   2.2837   79.49 -0.2296 -0.0238  0.2057  1281.9865  0.172361 -403.138105 -403.129881 -403.128937 -403.171508  31.345 -1919.711928 -1932.326742 -1943.588646 -1784.424125
50580    gdb_50581                 O=CC1CN2CC2CN1       3.30497    1.237330    1.068840   1.6482   76.77 -0.2143 -0.0262  0.1881  1159.9269  0.160891 -419.176266 -419.168207 -419.167263 -419.209271  30.780 -1795.054128 -1806.883300 -1817.552208 -1665.893950
50581    gdb_50582                 O=CC1CN2CC2CO1       3.55091    1.221870    1.010220   2.7657   72.51 -0.2287 -0.0331  0.1956  1169.0625  0.147906 -439.056447 -439.048403 -439.047458 -439.090211  29.820 -1732.137566 -1743.087598 -1753.162882 -1610.191232
50582    gdb_50583                 O=CC1COC2CC2C1       3.70626    1.095240    0.938660   2.7598   75.65 -0.2368 -0.0290  0.2077  1251.5635  0.159965 -423.017251 -423.009103 -423.008158 -423.050718  30.847 -1856.145894 -1867.919845 -1878.588126 -1727.635816
50583    gdb_50584                 O=CC1COC2CC2N1       3.66437    1.189310    0.997230   2.3731   71.45 -0.2214 -0.0365  0.1849  1179.2996  0.148219 -439.055851 -439.047832 -439.046888 -439.088831  30.409 -1731.763570 -1742.729290 -1752.805202 -1609.325269
50584    gdb_50585                 O=CC1COC2CC2O1       3.80102    1.199010    0.998800   2.3946   68.34 -0.2409 -0.0372  0.2037  1160.4082  0.135127 -458.934126 -458.926176 -458.925231 -458.967216  29.614 -1667.650976 -1677.771441 -1687.253729 -1552.019265
50585    gdb_50586                 O=CC1OCC2CC2O1       3.86684    1.187910    1.010220   3.7105   68.60 -0.2595 -0.0356  0.2238  1162.8906  0.135701 -458.944498 -458.936622 -458.935678 -458.977636  29.290 -1674.159499 -1684.326400 -1693.809316 -1558.557908
50586    gdb_50587                 O=CN1CCC2CC2C1       3.54476    1.216310    1.021070   3.8548   80.01 -0.2369  0.0337  0.2706  1197.0718  0.174097 -403.174377 -403.166493 -403.165549 -403.207135  30.722 -1942.472935 -1955.301101 -1966.563005 -1806.780389
50587    gdb_50588                 O=CN1CCC2NC2C1       2.96504    1.346150    1.168690   5.0905   76.46 -0.2358  0.0362  0.2720  1111.5433  0.162675 -419.218853 -419.211103 -419.210159 -419.251617  29.880 -1821.777854 -1833.800926 -1844.469834 -1692.466447
50588    gdb_50589                 O=CN1CCC2OC2C1       3.62999    1.239770    1.034350   2.8702   72.85 -0.2437  0.0271  0.2709  1145.0723  0.149891 -439.103589 -439.095942 -439.094998 -439.136184  29.148 -1761.719595 -1772.918748 -1782.994660 -1639.039703
50589    gdb_50590                 O=CN1CCN2CC2C1       3.70967    1.220510    1.029760   3.5421   76.95 -0.2247  0.0274  0.2521  1169.4533  0.162084 -419.205670 -419.197877 -419.196933 -419.238398  29.931 -1813.505403 -1825.501492 -1836.170400 -1684.171405
50590    gdb_50591                 O=CC1CCC2CCC12       3.00954    1.244720    1.015170   3.0075   82.21 -0.2419 -0.0186  0.2233  1223.3212  0.184201 -387.105889 -387.097646 -387.096702 -387.139444  31.593 -2048.100270 -2061.592341 -2073.447241 -1906.530474
50591    gdb_50592                 O=CC1CCC2COC12       3.09597    1.305040    1.057530   3.9474   75.25 -0.2407 -0.0199  0.2209  1155.7686  0.160542 -423.031767 -423.023853 -423.022909 -423.064863  29.802 -1865.254815 -1877.175603 -1887.844511 -1736.511931
50592    gdb_50593                 O=CC1CCC2OCC12       3.11416    1.267560    1.037650   1.6498   75.15 -0.2483 -0.0267  0.2215  1166.1361  0.160480 -423.030316 -423.022409 -423.021465 -423.063428  29.829 -1864.344299 -1876.269480 -1886.938388 -1735.611455
50593    gdb_50594                 O=CC1COC2CCC12       3.14003    1.265500    1.032680   2.3355   75.35 -0.2500 -0.0284  0.2215  1171.8992  0.160167 -423.026502 -423.018459 -423.017515 -423.060114  30.076 -1861.950980 -1873.790820 -1884.459728 -1733.531891
50594    gdb_50595                 O=CC1COC2COC12       2.90980    1.492780    1.209800   2.8506   67.39 -0.2557 -0.0274  0.2283  1036.3103  0.136422 -458.950873 -458.943210 -458.942266 -458.983734  28.176 -1678.159869 -1688.460429 -1697.943345 -1562.384458
50595    gdb_50596                 O=CC1OCC2CCC12       2.69039    1.537140    1.266190   3.3153   74.35 -0.2391 -0.0221  0.2170  1054.8713  0.160403 -423.021291 -423.013429 -423.012485 -423.054172  29.769 -1858.681030 -1870.634449 -1881.303357 -1729.803232
50596    gdb_50597                 O=CC1OCC2COC12       2.52401    1.747380    1.403020   3.2111   66.80 -0.2400 -0.0204  0.2197   965.2269  0.136582 -458.943875 -458.936283 -458.935339 -458.976722  28.003 -1673.768561 -1684.113674 -1693.596590 -1557.984365
50597    gdb_50598                 O=CC1OCC2OCC12       2.56689    1.655240    1.359220   3.5039   67.07 -0.2469 -0.0305  0.2163   985.0570  0.136357 -458.940582 -458.932899 -458.931955 -458.973735  28.075 -1671.702174 -1681.990184 -1691.473100 -1556.109996
50598    gdb_50599                 O=CN1CCC2CCC12       3.24506    1.288950    1.050800   4.1389   80.19 -0.2351  0.0291  0.2642  1177.7407  0.173571 -403.179481 -403.171525 -403.170580 -403.212729  30.386 -1945.675741 -1958.458727 -1969.720003 -1810.290674
50599    gdb_50600                 O=CN1CCC2OCC12       3.49178    1.278000    1.060710   2.8839   73.21 -0.2458  0.0220  0.2678  1130.6130  0.149762 -439.102300 -439.094670 -439.093726 -439.135036  28.662 -1760.910736 -1772.120557 -1782.196469 -1638.319322
50600    gdb_50601                 N=CN1CCN=C1C#N       2.39192    1.711020    1.010030   6.8472   77.09 -0.2416 -0.0577  0.1840  1109.6679  0.114203 -413.005041 -412.996713 -412.995769 -413.039084  28.766 -1527.419029 -1535.524563 -1543.821487 -1425.291940
50601    gdb_50602                 O=CC1CCC=C1C#C       2.27063    1.458760    0.993360   2.1529   84.11 -0.2300 -0.0347  0.1953  1192.2660  0.134715 -384.686042 -384.677379 -384.676435 -384.720086  31.720 -1785.327738 -1795.002045 -1804.484961 -1670.806718
50602    gdb_50603                 O=CC1CCC=C1C#N       2.27834    1.458870    0.993980   3.6324   77.62 -0.2562 -0.0569  0.1993  1168.0937  0.124507 -400.790511 -400.782214 -400.781270 -400.824442  29.556 -1702.278805 -1711.293599 -1720.183519 -1594.064250
50603    gdb_50604                 O=CC1NCC=C1C#N       1.92284    1.731030    0.955920   5.9694   74.91 -0.2417 -0.0631  0.1787  1163.8628  0.112732 -416.825448 -416.817126 -416.816182 -416.859509  29.317 -1575.597915 -1583.707842 -1592.004766 -1473.842311
50604    gdb_50605                 O=CC1OCC=C1C#C       2.40580    1.488750    1.034250   3.0499   77.28 -0.2331 -0.0455  0.1876  1128.2264  0.110312 -420.599299 -420.590883 -420.589939 -420.632997  30.205 -1594.562492 -1602.614060 -1610.910984 -1492.939292
50605    gdb_50606                 O=CC1OCC=C1C#N       2.44161    1.479390    1.041410   2.8375   71.03 -0.2542 -0.0699  0.1844  1101.3277  0.100067 -436.701756 -436.693708 -436.692764 -436.735300  28.071 -1510.251011 -1517.644322 -1525.348250 -1414.908548
50606    gdb_50607                 C#CC1=CCCN1C=O       2.39473    1.643280    0.991650   3.8511   83.44 -0.2118 -0.0288  0.1830  1145.6242  0.123830 -400.748774 -400.740281 -400.739337 -400.782373  30.838 -1676.088462 -1684.980264 -1693.870184 -1567.665574
50607    gdb_50608             C1CN(C(=C1)C#N)C=O       2.42116    1.658430    1.000110   7.2500   77.29 -0.2360 -0.0523  0.1838  1116.9019  0.113579 -416.851830 -416.843676 -416.842732 -416.885378  28.731 -1592.152858 -1600.368206 -1608.665130 -1490.075341
50608    gdb_50609                 C#CC1=NCCN1C=O       2.42700    1.687950    1.008040   2.9250   77.70 -0.2425 -0.0454  0.1971  1112.9946  0.112342 -416.805117 -416.796673 -416.795729 -416.839238  29.660 -1562.840030 -1570.873400 -1579.170324 -1461.122076
50609    gdb_50610             C1CN(C(=N1)C#N)C=O       2.45299    1.701770    1.017470   6.9186   71.91 -0.2668 -0.0707  0.1961  1085.1651  0.102001 -432.904860 -432.896803 -432.895859 -432.938441  27.697 -1476.825489 -1484.212525 -1491.916453 -1381.146054
50610    gdb_50611                 N=CN1CCN=C1C=O       2.11074    1.786340    0.996070   6.0590   76.12 -0.2343 -0.0539  0.1804  1139.5840  0.124863 -434.079207 -434.070668 -434.069723 -434.113575  29.572 -1585.887180 -1594.748863 -1603.638155 -1477.330634
50611    gdb_50612                 O=CC1CCC=C1C=O       2.14125    1.563930    1.027960   3.5570   77.09 -0.2451 -0.0676  0.1775  1158.1880  0.135228 -421.865469 -421.856981 -421.856037 -421.899520  30.257 -1761.243943 -1771.027436 -1780.510352 -1646.471292
50612    gdb_50613                 O=CC1CNC=C1C=O       2.07249    1.660050    1.015370   5.2600   76.35 -0.2142 -0.0393  0.1749  1135.5767  0.124302 -437.919499 -437.911057 -437.910112 -437.953386  29.960 -1646.544083 -1655.467261 -1664.356553 -1538.045894
50613    gdb_50614                 O=CC1OCC=C1C=O       2.26520    1.603680    1.073550   3.8185   70.46 -0.2421 -0.0795  0.1626  1092.2384  0.110763 -457.777476 -457.769202 -457.768258 -457.811265  28.787 -1569.694311 -1577.834357 -1586.131281 -1467.872190
50614    gdb_50615             C1CN(C(=C1)C=O)C=O       1.96865    1.807170    0.953280   5.3269   77.18 -0.2288 -0.0738  0.1550  1166.8272  0.124548 -437.934097 -437.925795 -437.924850 -437.967920  29.357 -1655.704459 -1664.715489 -1673.604781 -1547.166110
50615    gdb_50616             C1CN(C(=N1)C=O)C=O       2.09199    1.802260    0.993280   5.6663   70.81 -0.2588 -0.0704  0.1884  1122.2143  0.112594 -453.979231 -453.970892 -453.969948 -454.013484  28.525 -1535.422279 -1543.520910 -1551.817834 -1433.531133
50616    gdb_50617                 N=C1C=CCCN1C=O       2.79380    1.506520    1.062160   5.8344   79.16 -0.2383 -0.0463  0.1920  1113.7769  0.137993 -418.046060 -418.038224 -418.037279 -418.078788  29.490 -1713.691311 -1723.883312 -1733.365601 -1597.728275
50617    gdb_50618                 N=CN1CCC=CC1=O       2.60197    1.580170    1.010850   2.7950   78.99 -0.2452 -0.0498  0.1953  1136.5482  0.138709 -418.062082 -418.054286 -418.053342 -418.094559  29.456 -1723.745260 -1733.962362 -1743.445278 -1607.624720
50618    gdb_50619                 O=CC1CCC=CC1=O       2.48768    1.496830    0.979880   4.0000   75.84 -0.2419 -0.0608  0.1811  1163.2483  0.135956 -421.874468 -421.866339 -421.865394 -421.907837  29.989 -1766.890896 -1776.899665 -1786.381954 -1651.690284
50619    gdb_50620         O=C[C-]1[NH2+]CC=CC1=O       2.77191    1.437080    0.983840  10.5735   78.95 -0.2006 -0.0492  0.1514  1147.5552  0.125667 -437.867237 -437.859437 -437.858492 -437.899799  29.106 -1613.749208 -1623.075246 -1631.964539 -1504.419570
50620    gdb_50621             C1CN(C(=O)C=C1)C=O       2.94844    1.483950    1.036560   6.5314   73.75 -0.2440 -0.0583  0.1857  1106.3925  0.125483 -437.946621 -437.938817 -437.937873 -437.979401  28.770 -1663.563382 -1672.886911 -1681.776831 -1554.370541
50621    gdb_50622                 O=CC1CCC=CC=C1       3.27873    1.124910    0.892820   2.7179   86.59 -0.2256 -0.0416  0.1840  1293.6013  0.160257 -385.911509 -385.903069 -385.902125 -385.945716  31.381 -1926.467690 -1938.059036 -1948.727944 -1798.677992
50622    gdb_50623                 O=CC1OCC=CC=C1       3.31258    1.247650    0.936900   2.8975   78.40 -0.2271 -0.0399  0.1871  1206.9099  0.135573 -421.829458 -421.821416 -421.820472 -421.862689  29.931 -1738.646716 -1748.710078 -1758.192994 -1623.359508
50623    gdb_50624               C1CN(C=CC=C1)C=O       3.34091    1.237190    0.947410   3.3462   86.43 -0.2071 -0.0359  0.1712  1217.4588  0.150312 -401.992534 -401.984712 -401.983768 -402.025143  29.900 -1828.707436 -1839.797402 -1849.873314 -1706.292352
50624    gdb_50625                  O=CC1CCC=CCC1       3.08527    1.082690    0.859340   2.6568   84.60 -0.2407 -0.0207  0.2200  1359.6635  0.183508 -387.114136 -387.105257 -387.104313 -387.148511  33.220 -2053.275336 -2066.368312 -2078.223212 -1912.220098
50625    gdb_50626                  O=CC1CCC=CCO1       3.06671    1.201890    0.901170   2.6954   77.85 -0.2511 -0.0280  0.2231  1272.3273  0.159021 -423.033542 -423.024967 -423.024023 -423.067493  31.695 -1866.368643 -1877.874648 -1888.543556 -1738.162279
50626    gdb_50627                  O=CC1CCN=COC1       3.27146    1.120800    0.888000   1.3682   74.55 -0.2497 -0.0361  0.2136  1269.8432  0.148058 -439.093436 -439.084849 -439.083905 -439.128099  30.663 -1755.348496 -1765.957791 -1776.033703 -1633.966293
50627    gdb_50628                  O=CC1OCC=CCO1       3.10974    1.244990    0.959670   3.5858   71.76 -0.2535 -0.0290  0.2245  1202.5302  0.135025 -458.954484 -458.946097 -458.945153 -458.988293  30.215 -1680.425804 -1690.272048 -1699.754964 -1565.245272
50628    gdb_50629                C1CN(CCC=C1)C=O       2.80445    1.300130    0.992750   3.6018   82.14 -0.2339  0.0100  0.2440  1223.0085  0.173345 -403.186562 -403.178167 -403.177223 -403.220209  31.719 -1950.119132 -1962.626641 -1973.888545 -1814.984441
50629    gdb_50630                N=C1CC(CCO1)C=O       3.30883    1.116480    0.876640   1.7608   74.35 -0.2603 -0.0332  0.2271  1279.4789  0.148268 -439.114737 -439.106359 -439.105414 -439.148386  30.762 -1768.715065 -1779.455509 -1789.530794 -1646.696568
50630    gdb_50631                N=C1CC(OCO1)C=O       3.05561    1.232680    0.910160   3.2330   66.99 -0.2701 -0.0449  0.2251  1208.9764  0.124044 -475.035996 -475.027855 -475.026911 -475.069597  29.269 -1582.971146 -1592.082577 -1600.972497 -1474.037466
50631    gdb_50632                N=C1CCCC(O1)C=O       2.58665    1.376680    1.159670   1.9472   73.21 -0.2551 -0.0441  0.2111  1116.4134  0.148266 -439.113028 -439.104677 -439.103733 -439.146839  30.749 -1767.642652 -1778.400039 -1788.475951 -1645.725811
50632    gdb_50633                N=C1CCOC(O1)C=O       3.02831    1.235600    0.924460   2.3245   67.73 -0.2673 -0.0482  0.2192  1210.2702  0.123870 -475.033993 -475.025768 -475.024823 -475.067906  29.481 -1581.714246 -1590.772966 -1599.662258 -1472.976349
50633    gdb_50634                N=C1CN(CCO1)C=O       2.73256    1.338180    0.964210   5.0485   72.49 -0.2512  0.0067  0.2579  1186.7185  0.137711 -455.178618 -455.170525 -455.169580 -455.212077  29.600 -1660.196796 -1670.226900 -1679.709189 -1544.436446
50634    gdb_50635                N=C1CNCC(O1)C=O       3.15643    1.202210    0.904940   1.3908   70.86 -0.2449 -0.0425  0.2023  1233.7189  0.136517 -455.150002 -455.141682 -455.140738 -455.183777  30.277 -1642.239999 -1652.127658 -1661.610574 -1526.677941
50635    gdb_50636                N=C1COCC(N1)C=O       2.95438    1.264170    1.025550   1.7972   70.67 -0.2318 -0.0421  0.1897  1163.0203  0.136665 -455.152739 -455.144330 -455.143385 -455.187138  30.479 -1643.957491 -1653.789302 -1663.271590 -1528.786999
50636    gdb_50637                N=C1COCC(O1)C=O       3.20661    1.204220    0.908620   0.5031   67.35 -0.2638 -0.0493  0.2145  1214.4067  0.123659 -475.027000 -475.018715 -475.017771 -475.061019  29.528 -1577.326075 -1586.347145 -1595.237065 -1468.654694
50637    gdb_50638                N=C1OCCC(O1)C=O       2.62299    1.424660    1.095890   3.6024   66.48 -0.2550 -0.0467  0.2083  1102.0899  0.124289 -475.039274 -475.031144 -475.030200 -475.073619  29.121 -1585.028121 -1594.146454 -1603.036374 -1476.561307
50638    gdb_50639                O=CC1CC(=O)CCN1       3.09252    1.166360    0.922850   0.6440   74.23 -0.2374 -0.0371  0.2003  1241.2056  0.148178 -439.115428 -439.107063 -439.106119 -439.148856  31.123 -1769.148674 -1779.897276 -1789.973188 -1646.991497
50639    gdb_50640                O=CC1CC(=O)CCO1       2.81636    1.232900    0.903830   3.0702   69.49 -0.2489 -0.0403  0.2085  1235.6653  0.134954 -458.993281 -458.984911 -458.983967 -459.027131  30.341 -1704.771271 -1714.628182 -1724.111098 -1589.616466
50640    gdb_50641                O=CC1CC(=O)OCO1       3.03755    1.234080    0.905500   3.6747   62.03 -0.2713 -0.0517  0.2197  1192.8917  0.111653 -494.936392 -494.928300 -494.927356 -494.970179  28.466 -1532.739678 -1540.993304 -1549.290228 -1430.660279
50641    gdb_50642                O=CC1CCCC(=O)C1       3.03190    1.120470    0.873790   1.0517   76.60 -0.2425 -0.0299  0.2126  1302.0532  0.159350 -423.077235 -423.068684 -423.067739 -423.111061  31.684 -1893.786394 -1905.307459 -1915.975740 -1765.501592
50642    gdb_50643                O=CC1CCCC(=O)N1       2.51590    1.348980    0.926280   5.0683   73.69 -0.2415 -0.0409  0.2006  1231.8473  0.148641 -439.146137 -439.137792 -439.136847 -439.179652  30.959 -1788.418848 -1799.180000 -1809.255284 -1666.316264
50643    gdb_50644                O=CC1CCCC(=O)O1       3.03711    1.186260    0.889810   3.0592   69.19 -0.2626 -0.0437  0.2190  1250.6375  0.135380 -459.016418 -459.007989 -459.007045 -459.050696  30.227 -1719.289946 -1729.109835 -1738.592751 -1604.403716
50644    gdb_50645                O=CC1CCNC(=O)C1       3.18129    1.114960    0.864820   2.5843   73.52 -0.2432 -0.0312  0.2121  1287.6869  0.148899 -439.144803 -439.136371 -439.135427 -439.178506  30.920 -1787.581751 -1798.288309 -1808.364221 -1665.597139
50645    gdb_50646                O=CC1CCNC(=O)N1       2.64254    1.363220    0.945020   5.6938   70.20 -0.2431 -0.0413  0.2018  1192.7772  0.137352 -455.205704 -455.197253 -455.196309 -455.239472  30.759 -1677.193505 -1686.998961 -1696.481877 -1561.627055
50646    gdb_50647                O=CC1CCNC(=O)O1       3.23103    1.195650    0.901860   3.9151   65.97 -0.2614 -0.0443  0.2171  1215.7042  0.124709 -475.078208 -475.069911 -475.068967 -475.112124  29.530 -1609.459556 -1618.473095 -1627.363015 -1500.723542
50647    gdb_50648                O=CC1CCOC(=O)C1       3.28797    1.111820    0.871940   2.5713   69.47 -0.2600 -0.0391  0.2208  1264.3968  0.135915 -459.015318 -459.006997 -459.006052 -459.049095  29.962 -1718.599686 -1728.487346 -1737.969634 -1603.399074
50648    gdb_50649                O=CC1CCOC(=O)N1       2.68872    1.384750    0.968320   6.1045   66.48 -0.2604 -0.0492  0.2112  1158.0697  0.125213 -475.078832 -475.070861 -475.069917 -475.111975  29.064 -1609.851122 -1619.069229 -1627.959149 -1500.630043
50649    gdb_50650                O=CC1CCOC(=O)O1       3.30954    1.196540    0.913820   3.7640   62.47 -0.2757 -0.0529  0.2228  1190.7997  0.111812 -494.948142 -494.940008 -494.939064 -494.982285  28.359 -1540.112909 -1548.340179 -1556.637103 -1438.256903
50650    gdb_50651                O=CC1CNCC(=O)C1       3.11928    1.128110    0.882720   0.7035   73.15 -0.2205 -0.0340  0.1865  1272.5980  0.148050 -439.110830 -439.102330 -439.101386 -439.144694  31.144 -1766.263387 -1776.927275 -1787.003187 -1644.379804
50651    gdb_50652                O=CC1CNCC(=O)N1       2.56023    1.366200    0.942490   4.6564   70.39 -0.2248 -0.0453  0.1795  1197.0648  0.137449 -455.180778 -455.172541 -455.171597 -455.214151  30.373 -1661.552216 -1671.491958 -1680.974874 -1545.737900
50652    gdb_50653                O=CC1CNCC(=O)O1       3.10392    1.193370    0.898930   2.3371   65.98 -0.2381 -0.0478  0.1903  1222.3799  0.124165 -475.050961 -475.042635 -475.041691 -475.085054  29.644 -1592.361818 -1601.357160 -1610.247080 -1483.736873
50653    gdb_50654                O=CC1COCC(=O)C1       3.18558    1.136050    0.885300   0.5919   69.47 -0.2404 -0.0382  0.2022  1252.7057  0.135114 -458.987715 -458.979341 -458.978397 -459.021456  30.288 -1701.278555 -1711.132957 -1720.615873 -1586.055353
50654    gdb_50655                O=CC1COCC(=O)N1       2.63122    1.372360    0.950210   4.0168   66.73 -0.2453 -0.0509  0.1944  1172.3879  0.124565 -475.058226 -475.050131 -475.049187 -475.091450  29.477 -1596.920671 -1606.060967 -1614.950887 -1487.750420
50655    gdb_50656                O=CC1COCC(=O)O1       3.17458    1.213250    0.915060   1.5842   62.35 -0.2631 -0.0533  0.2098  1190.7457  0.111392 -494.928171 -494.920020 -494.919076 -494.962042  28.665 -1527.580927 -1535.797530 -1544.094454 -1425.554238
50656    gdb_50657                O=CC1OCCC(=O)O1       3.05433    1.229540    0.920470   3.9563   62.93 -0.2701 -0.0516  0.2185  1195.0978  0.111500 -494.934342 -494.926189 -494.925245 -494.968384  28.664 -1531.453285 -1539.668633 -1547.965557 -1429.533900
50657    gdb_50658              C1CC(=O)CN(C1)C=O       2.50460    1.361370    0.958940   5.2059   74.25 -0.2367 -0.0284  0.2083  1211.3060  0.148776 -439.141685 -439.133420 -439.132476 -439.175327  30.537 -1785.625178 -1796.436530 -1806.512442 -1663.602288
50658    gdb_50659              C1CN(CC(=O)N1)C=O       2.67444    1.328650    0.957390   5.7361   71.34 -0.2425  0.0176  0.2601  1192.1052  0.138287 -455.209961 -455.201818 -455.200874 -455.243436  29.792 -1679.864811 -1689.863539 -1699.346455 -1564.114501
50659    gdb_50660                C1COC(=O)CN1C=O       2.82670    1.303110    0.951480   4.9553   67.44 -0.2569 -0.0025  0.2544  1177.4006  0.125309 -475.080233 -475.072191 -475.071247 -475.113888  28.777 -1610.730262 -1619.903816 -1628.793736 -1501.830467
50660    gdb_50661                 O=CC1CCCC11CC1       2.12487    1.587720    1.051550   2.9425   82.84 -0.2423 -0.0158  0.2265  1197.9203  0.183109 -387.104097 -387.095463 -387.094519 -387.138295  32.954 -2046.975774 -2060.222489 -2072.077389 -1905.809466
50661    gdb_50662                 O=CC1CCCC11CN1       2.17055    1.598430    1.055360   2.0881   79.81 -0.2429 -0.0230  0.2199  1172.6918  0.172020 -403.146634 -403.138195 -403.137250 -403.180516  31.993 -1925.063953 -1937.543852 -1948.805128 -1790.076727
50662    gdb_50663                 O=CC1CCCC11CO1       2.18443    1.592140    1.049610   3.2848   76.02 -0.2503 -0.0238  0.2265  1162.2432  0.158965 -423.029597 -423.021196 -423.020252 -423.063570  31.392 -1863.893120 -1875.508312 -1886.177220 -1735.700562
50663    gdb_50664                 O=CC1CCOC11CC1       2.23031    1.607880    1.086920   2.3926   76.32 -0.2392 -0.0212  0.2180  1141.0274  0.158949 -423.025080 -423.016647 -423.015703 -423.059105  31.525 -1861.058662 -1872.653773 -1883.322681 -1732.898734
50664    gdb_50665                 O=CC1COCC11CC1       2.05800    1.721730    1.111520   2.4111   75.56 -0.2445 -0.0210  0.2235  1126.0876  0.159207 -423.020849 -423.012417 -423.011473 -423.054817  31.311 -1858.403672 -1869.999410 -1880.668318 -1730.207975
50665    gdb_50666                 O=CC1COCC11CN1       2.07742    1.734180    1.115660   1.0260   72.44 -0.2473 -0.0277  0.2196  1102.6152  0.147957 -439.062492 -439.054205 -439.053261 -439.096410  30.432 -1735.930857 -1746.728405 -1756.804317 -1614.081160
50666    gdb_50667                 O=CC1COCC11CO1       2.07814    1.747900    1.125320   1.5655   68.49 -0.2539 -0.0319  0.2220  1083.7693  0.134940 -458.944781 -458.936537 -458.935593 -458.978719  29.814 -1674.337084 -1684.273062 -1693.755978 -1559.237501
50667    gdb_50668                 O=CC1OCCC11CC1       2.42429    1.581910    1.230300   3.2145   75.40 -0.2360 -0.0233  0.2126  1080.8649  0.158971 -423.020511 -423.012036 -423.011092 -423.054231  31.389 -1858.191573 -1869.760329 -1880.429237 -1729.840255
50668    gdb_50669                 O=CC1OCCC11CN1       2.41549    1.606470    1.229610   2.4566   72.45 -0.2404 -0.0299  0.2105  1059.0068  0.147644 -439.061806 -439.053452 -439.052508 -439.095669  30.498 -1735.500386 -1746.255891 -1756.331803 -1613.616176
50669    gdb_50670                 O=CC1OCCC11CO1       2.06212    1.854910    1.153230   2.6930   67.57 -0.2492 -0.0388  0.2104  1065.3632  0.134719 -458.946453 -458.938288 -458.937344 -458.979995  29.934 -1675.386279 -1685.371830 -1694.854746 -1560.038202
50670    gdb_50671                 O=CC1OCOC11CC1       2.46028    1.656680    1.215300   2.4728   68.26 -0.2493 -0.0331  0.2162  1042.2152  0.134783 -458.942267 -458.934118 -458.933174 -458.976214  29.855 -1672.759526 -1682.755117 -1692.238033 -1557.665591
50671    gdb_50672             C1CC2(CC2)N(C1)C=O       2.28566    1.616970    1.060440   4.1585   80.52 -0.2248  0.0271  0.2519  1165.8947  0.172427 -403.172944 -403.164611 -403.163666 -403.206240  31.928 -1941.573714 -1954.120129 -1965.381406 -1806.218768
50672    gdb_50673                  O=CC1CCCC1C#C       2.10596    1.435420    1.040990   2.9213   80.96 -0.2432 -0.0207  0.2225  1207.0652  0.158737 -385.880610 -385.871557 -385.870613 -385.915247  33.158 -1907.078290 -1918.284973 -1928.953881 -1779.558421
50673    gdb_50674                  O=CC1CCCC1C#N       2.13765    1.438500    1.045790   4.1426   75.88 -0.2593 -0.0351  0.2242  1182.0942  0.148369 -401.988050 -401.979289 -401.978345 -402.022833  31.127 -1825.893685 -1836.394421 -1846.470333 -1704.842807
50674    gdb_50675                  O=CC1CCNC1C#N       2.16077    1.474190    1.058060   4.5376   72.75 -0.2550 -0.0384  0.2166  1150.8417  0.137021 -418.023268 -418.014643 -418.013698 -418.057857  30.519 -1699.389126 -1709.086022 -1718.568311 -1584.593884
50675    gdb_50676                  O=CC1CCOC1C#C       2.16102    1.481320    1.055810   2.3175   73.92 -0.2524 -0.0296  0.2228  1154.9338  0.134656 -421.798064 -421.789207 -421.788263 -421.832995  31.523 -1718.946699 -1728.498641 -1737.981557 -1604.726256
50676    gdb_50677                  O=CC1CCOC1C#N       2.17114    1.486030    1.053590   3.5214   69.09 -0.2687 -0.0459  0.2228  1135.4886  0.124117 -437.903219 -437.894624 -437.893680 -437.938077  29.652 -1636.328236 -1645.155406 -1654.045326 -1528.439359
50677    gdb_50678                  O=CC1COCC1C#C       1.94233    1.740560    1.041300   2.5828   74.27 -0.2474 -0.0232  0.2242  1140.2374  0.134671 -421.796506 -421.787730 -421.786786 -421.831241  31.499 -1717.969040 -1727.571810 -1737.054726 -1603.625605
50678    gdb_50679                  O=CC1COCC1C#N       2.12937    1.529570    1.050050   3.8417   69.52 -0.2691 -0.0443  0.2248  1130.8788  0.124448 -437.902950 -437.894544 -437.893600 -437.937247  29.388 -1636.159436 -1645.105205 -1653.995125 -1527.918527
50679    gdb_50680                  O=CC1NCCC1C#N       2.13454    1.518900    1.067750   5.1899   72.73 -0.2429 -0.0358  0.2071  1144.3307  0.136743 -418.026078 -418.017371 -418.016427 -418.060718  30.714 -1701.152426 -1710.797867 -1720.280783 -1586.389188
50680    gdb_50681                  O=CC1OCCC1C#C       2.11529    1.634750    1.003890   3.5223   74.31 -0.2460 -0.0280  0.2180  1159.2988  0.134211 -421.798753 -421.789864 -421.788920 -421.833648  31.813 -1719.379053 -1728.910914 -1738.393830 -1605.136019
50681    gdb_50682                  O=CC1OCCC1C#N       2.14287    1.592350    1.103540   4.6580   68.87 -0.2641 -0.0435  0.2206  1103.1008  0.123944 -437.905397 -437.896868 -437.895923 -437.939841  29.671 -1637.694951 -1646.563536 -1655.452828 -1529.546285
50682    gdb_50683                  O=CC1OCOC1C#C       2.15587    1.800300    1.186870   2.2996   66.33 -0.2543 -0.0337  0.2206  1027.2981  0.110695 -457.717504 -457.709142 -457.708198 -457.751518  29.701 -1532.061341 -1540.146167 -1548.443091 -1430.380410
50683    gdb_50684                  O=CC1OCOC1C#N       2.22234    1.761800    1.186030   3.3867   61.49 -0.2711 -0.0522  0.2189  1007.6915  0.100229 -473.820678 -473.812625 -473.811681 -473.854541  27.805 -1448.199783 -1455.589329 -1463.293257 -1352.801472
50684    gdb_50685                  O=CN1CCCC1C#C       2.00198    1.620200    0.947900   4.0950   79.30 -0.2405  0.0263  0.2668  1220.8248  0.147985 -401.950716 -401.941986 -401.941042 -401.984795  32.012 -1802.466264 -1812.986453 -1823.062365 -1680.973619
50685    gdb_50686                  O=CN1CCCC1C#N       2.03257    1.600350    0.954620   5.0502   74.23 -0.2612  0.0073  0.2685  1195.3488  0.137618 -418.055754 -418.047361 -418.046417 -418.089727  30.010 -1719.774383 -1729.616862 -1739.099778 -1604.592596
50686    gdb_50687                  O=CC1CCCC1C=O       1.75806    1.617940    0.917290   4.3769   76.94 -0.2518 -0.0366  0.2152  1267.5601  0.158561 -423.055706 -423.046714 -423.045770 -423.091279  32.023 -1880.276753 -1891.521086 -1902.189995 -1753.088209
50687    gdb_50688                  O=CC1CCCN1C=O       2.13269    1.605200    1.100370   5.4458   73.62 -0.2414 -0.0387  0.2027  1131.7652  0.148040 -439.130339 -439.121753 -439.120809 -439.164490  30.635 -1778.505461 -1789.115383 -1799.191295 -1656.801973
50688    gdb_50689                  O=CC1CCOC1C=O       2.40309    1.475240    1.134190   3.3424   69.06 -0.2486 -0.0436  0.2050  1100.3937  0.134408 -458.976646 -458.967857 -458.966913 -459.011641  30.468 -1694.332658 -1703.926643 -1713.409559 -1579.896352
50689    gdb_50690                  O=CC1COCC1C=O       1.97783    1.630090    1.026330   3.0264   69.13 -0.2574 -0.0506  0.2068  1149.2046  0.134618 -458.974562 -458.965868 -458.964923 -459.009759  30.206 -1693.024930 -1702.678528 -1712.160817 -1578.715380
50690    gdb_50691                  O=CC1OCOC1C=O       2.20088    1.847230    1.213930   2.6446   61.15 -0.2537 -0.0554  0.1983  1000.2238  0.110513 -494.895937 -494.887552 -494.886607 -494.930375  28.682 -1507.353802 -1515.423567 -1523.719864 -1405.682911
50691    gdb_50692                 O=CC1CCCC2CC12       2.89567    1.248560    0.974720   3.0134   82.35 -0.2384 -0.0167  0.2218  1248.4245  0.184326 -387.105249 -387.096902 -387.095958 -387.138733  32.200 -2047.698664 -2061.125474 -2072.980374 -1906.084315
50692    gdb_50693                 O=CC1CCCC2CN12       2.85228    1.381510    1.053600   2.5570   78.41 -0.2335 -0.0230  0.2105  1167.1954  0.172206 -403.139800 -403.131645 -403.130701 -403.172843  31.355 -1920.775556 -1933.433668 -1944.695572 -1785.261850
50693    gdb_50694                 O=CC1CCCC2NC12       3.00808    1.255110    0.986520   3.3079   79.18 -0.2332 -0.0172  0.2160  1220.8286  0.173111 -403.150539 -403.142350 -403.141406 -403.183882  31.310 -1927.514375 -1940.151151 -1951.413055 -1792.188922
50694    gdb_50695                 O=CC1CCCC2OC12       3.07887    1.258550    0.993750   3.2151   75.39 -0.2457 -0.0247  0.2210  1199.5222  0.160189 -423.034576 -423.026445 -423.025501 -423.067962  30.599 -1867.017488 -1878.802107 -1889.471015 -1738.456581
50695    gdb_50696                 O=CC1CCCN2CC12       2.78889    1.390780    1.081380   1.4695   79.11 -0.2248 -0.0212  0.2036  1154.0496  0.172344 -403.138872 -403.130714 -403.129770 -403.171984  31.248 -1920.193228 -1932.849457 -1944.111361 -1784.722820
50696    gdb_50697                 O=CC1CCOC2CC12       3.04579    1.264110    0.992770   1.6232   75.68 -0.2441 -0.0231  0.2210  1191.6153  0.160105 -423.021421 -423.013343 -423.012399 -423.054679  30.715 -1858.762607 -1870.580484 -1881.249392 -1730.121379
50697    gdb_50698                 O=CC1COCC2CC12       2.77185    1.417420    1.090010   2.7416   74.58 -0.2430 -0.0227  0.2203  1129.6489  0.160332 -423.021363 -423.013349 -423.012405 -423.054373  30.478 -1858.726211 -1870.584249 -1881.253157 -1729.929361
50698    gdb_50699                 O=CC1COCC2CN12       2.90598    1.435870    1.087860   2.3407   71.35 -0.2346 -0.0317  0.2030  1105.4296  0.148224 -439.053270 -439.045359 -439.044415 -439.086163  29.742 -1730.143969 -1741.177460 -1751.253372 -1607.651075
50699    gdb_50700                 O=CC1COCC2NC12       3.08195    1.296900    1.011640   3.5414   72.28 -0.2377 -0.0268  0.2109  1160.8062  0.149134 -439.064605 -439.056670 -439.055726 -439.097835  29.709 -1737.256784 -1748.275215 -1758.351127 -1614.975360
50700    gdb_50701                 O=CC1COCC2OC12       2.97488    1.408280    1.093430   3.1507   67.90 -0.2507 -0.0303  0.2203  1092.8781  0.135983 -458.948677 -458.940880 -458.939935 -458.981508  28.959 -1676.781859 -1686.998333 -1696.480622 -1560.987623
50701    gdb_50702                 O=CC1NCCN2CC12       2.98961    1.386220    1.082990   1.5318   76.44 -0.2237 -0.0263  0.1974  1131.4276  0.160900 -419.178198 -419.170252 -419.169308 -419.210887  30.529 -1796.266475 -1808.166556 -1818.835464 -1666.908005
50702    gdb_50703                 O=CC1OCCC2CC12       3.01279    1.352850    1.047100   3.0362   75.08 -0.2461 -0.0247  0.2214  1156.9370  0.159846 -423.024507 -423.016287 -423.015343 -423.058604  30.736 -1860.699099 -1872.427870 -1883.096778 -1732.584352
50703    gdb_50704                 O=CC1OCCC2NC12       3.05401    1.393840    1.063780   3.4243   71.78 -0.2427 -0.0240  0.2188  1124.9627  0.148494 -439.066645 -439.058649 -439.057704 -439.099936  29.866 -1738.536902 -1749.517055 -1759.592339 -1616.293757
50704    gdb_50705                 O=CC1OCCC2OC12       3.12359    1.392690    1.069180   3.8292   68.19 -0.2561 -0.0311  0.2250  1107.0855  0.135642 -458.949874 -458.941981 -458.941037 -458.982991  29.121 -1677.532987 -1687.689221 -1697.172137 -1561.918219
50705    gdb_50706                 O=CC1OCCN2CC12       2.93738    1.456310    1.143110   2.4649   72.87 -0.2308 -0.0243  0.2066  1084.4763  0.148213 -439.053632 -439.045785 -439.044840 -439.086403  29.592 -1730.371128 -1741.444779 -1751.520064 -1607.801677
50706    gdb_50707                 O=CC1OCOC2CC12       3.16735    1.364460    1.064160   1.8246   68.08 -0.2540 -0.0328  0.2212  1104.0215  0.135858 -458.946008 -458.938130 -458.937185 -458.979320  29.148 -1675.107038 -1685.272683 -1694.754972 -1559.614634
50707    gdb_50708                 O=CN1CCCC2CC12       2.94113    1.344380    1.018480   3.9847   80.67 -0.2240  0.0312  0.2552  1192.0503  0.173710 -403.173462 -403.165476 -403.164532 -403.206391  31.038 -1941.898764 -1954.662925 -1965.924829 -1806.313522
50708    gdb_50709                 O=CN1CCOC2CC12       3.11342    1.365940    1.032280   2.9623   73.79 -0.2308  0.0221  0.2529  1137.8853  0.149192 -439.088771 -439.080945 -439.080001 -439.121865  29.660 -1752.421166 -1763.507995 -1773.583907 -1630.054401
50709    gdb_50710                  O=CC1CC=CCCO1       3.15594    1.187940    0.902950   2.8166   77.81 -0.2425 -0.0279  0.2146  1272.6608  0.159105 -423.035850 -423.027313 -423.026369 -423.069536  31.728 -1867.816934 -1879.346784 -1890.015692 -1739.444280
50710    gdb_50711                  O=CC1CCCC=CC1       3.03913    1.090380    0.864080   2.8482   85.04 -0.2377 -0.0198  0.2180  1358.8146  0.183375 -387.114151 -387.105251 -387.104307 -387.148534  33.268 -2053.284749 -2066.364547 -2078.219447 -1912.234531
50711    gdb_50712                  O=CC1CCCN=CO1       3.23094    1.193950    0.908270   0.7582   74.12 -0.2487 -0.0383  0.2103  1244.8637  0.147722 -439.098154 -439.089718 -439.088774 -439.131995  30.691 -1758.309083 -1769.013132 -1779.089044 -1636.411068
50712    gdb_50713                  O=CC1CCOC=NC1       3.32204    1.104430    0.879410   2.5943   75.01 -0.2432 -0.0301  0.2131  1277.5075  0.148087 -439.094777 -439.086207 -439.085262 -439.129308  30.649 -1756.189986 -1766.809948 -1776.885232 -1634.724951
50713    gdb_50714                  O=CC1CN=COCO1       3.46173    1.211080    0.931700   2.6117   67.23 -0.2492 -0.0404  0.2088  1183.3115  0.124145 -475.022417 -475.014302 -475.013358 -475.055967  28.922 -1574.450201 -1583.577947 -1592.467867 -1465.484519
50714    gdb_50715                  O=CC1COCC=CC1       3.06195    1.190220    0.901640   2.8112   78.02 -0.2440 -0.0258  0.2182  1272.9397  0.159310 -423.030789 -423.022212 -423.021268 -423.064772  31.527 -1864.641111 -1876.145861 -1886.814769 -1736.454827
50715    gdb_50716                  O=CC1OCCN=CO1       3.46547    1.208390    0.949190   2.1071   68.02 -0.2589 -0.0421  0.2169  1185.7465  0.123857 -475.020308 -475.012132 -475.011188 -475.054045  29.123 -1573.126785 -1582.216253 -1591.106173 -1464.278446
50716    gdb_50717                C1CC=CCN(C1)C=O       2.78631    1.300310    0.998600   3.9901   82.14 -0.2383  0.0068  0.2451  1224.3845  0.173338 -403.184184 -403.175805 -403.174861 -403.217869  31.694 -1948.626916 -1961.144465 -1972.406369 -1813.516070
50717    gdb_50718                  N=C1CCCCN1C=O       2.87021    1.395880    0.989120   5.0675   78.07 -0.2450 -0.0186  0.2264  1190.9786  0.162130 -419.256343 -419.248228 -419.247284 -419.289274  30.893 -1845.303166 -1857.097198 -1867.766106 -1716.096553
50718    gdb_50719                  N=C1CNCCN1C=O       2.79574    1.417150    1.028800   4.7799   75.44 -0.2264 -0.0168  0.2097  1151.6351  0.150351 -435.283616 -435.275480 -435.274536 -435.316702  30.455 -1713.813048 -1724.704721 -1734.780633 -1591.081072
50719    gdb_50720                  N=C1COCCN1C=O       2.89024    1.418310    1.022140   4.3423   72.03 -0.2393 -0.0219  0.2174  1133.2607  0.137469 -455.161122 -455.153094 -455.152150 -455.194216  29.599 -1649.217899 -1659.288791 -1668.771707 -1533.228508
50720    gdb_50721                  N=C1NCCCN1C=O       2.75497    1.466010    1.044710   6.4183   76.18 -0.2251  0.0054  0.2305  1142.6387  0.150376 -435.300219 -435.292020 -435.291076 -435.333436  30.680 -1724.231580 -1735.083720 -1745.159632 -1601.581808
50721    gdb_50722                  N=C1OCCCC1C=O       2.46447    1.477670    0.985910   3.6378   73.62 -0.2488 -0.0199  0.2289  1177.3158  0.148405 -439.114553 -439.106169 -439.105224 -439.148609  30.726 -1768.599604 -1779.336282 -1789.411567 -1646.836502
50722    gdb_50723                  N=C1OCCCN1C=O       2.82664    1.480080    1.046330   6.2459   72.31 -0.2452 -0.0058  0.2394  1120.9750  0.137569 -455.176564 -455.168514 -455.167570 -455.209801  29.596 -1658.907893 -1668.964980 -1678.447896 -1543.008235
50723    gdb_50724                  N=C1OCCNC1C=O       2.52949    1.514500    0.994800   3.5939   70.92 -0.2408 -0.0264  0.2144  1147.9505  0.136925 -455.151183 -455.143036 -455.142092 -455.184434  30.080 -1642.981087 -1652.977305 -1662.460221 -1527.090215
50724    gdb_50725                  N=C1OCCOC1C=O       2.38670    1.606330    1.073500   3.8605   67.63 -0.2534 -0.0257  0.2277  1095.6902  0.124006 -475.025007 -475.016861 -475.015917 -475.058902  29.280 -1576.075450 -1585.183743 -1594.073663 -1467.326258
50725    gdb_50726                  N=C1OCOCC1C=O       2.21204    1.733870    1.128410   2.6418   66.66 -0.2631 -0.0374  0.2258  1063.0485  0.124819 -475.035866 -475.027882 -475.026938 -475.069291  28.814 -1582.889570 -1592.099520 -1600.989440 -1473.845449
50726    gdb_50727                  N=CN1CCCCC1=O       2.49593    1.502670    0.975740   2.3880   79.23 -0.2472 -0.0134  0.2338  1202.4753  0.162323 -419.266557 -419.258358 -419.257414 -419.299614  31.047 -1851.712543 -1863.453864 -1874.122772 -1722.584996
50727    gdb_50728                  N=CN1CCCNC1=O       2.57154    1.534700    0.994110   3.4335   76.21 -0.2388  0.0134  0.2521  1166.0329  0.151337 -435.329074 -435.320877 -435.319933 -435.362239  30.609 -1742.338352 -1753.191748 -1763.267660 -1619.655950
50728    gdb_50729                  N=CN1CCCOC1=N       2.56341    1.562160    1.011440   2.8442   77.00 -0.2263  0.0088  0.2351  1153.9677  0.150617 -435.293005 -435.284841 -435.283897 -435.326448  30.431 -1719.704730 -1730.578833 -1740.654745 -1597.196775
50729    gdb_50730                  N=CN1CCCOC1=O       2.59880    1.564420    1.014120   3.3550   71.90 -0.2533 -0.0013  0.2520  1134.3518  0.138723 -455.200782 -455.192884 -455.191940 -455.233647  29.267 -1674.104906 -1684.257374 -1693.740290 -1557.971815
50730    gdb_50731                  N=CN1CCNCC1=O       2.55946    1.502420    0.983060   1.6927   75.35 -0.2272 -0.0171  0.2101  1174.0346  0.151054 -435.302113 -435.294019 -435.293075 -435.335057  30.427 -1725.420082 -1736.338111 -1746.414023 -1602.599000
50731    gdb_50732                  N=CN1CCOCC1=O       2.62232    1.507210    0.990850   1.5382   72.22 -0.2499 -0.0217  0.2282  1149.8194  0.138174 -455.180337 -455.172376 -455.171432 -455.213168  29.535 -1661.275484 -1671.388419 -1680.871335 -1545.121058
50732    gdb_50733                  O=CC1CCCCC1=O       2.49287    1.400290    0.966570   3.8734   75.51 -0.2423 -0.0274  0.2149  1216.9911  0.159460 -423.076402 -423.067872 -423.066928 -423.110215  31.646 -1893.263679 -1904.797922 -1915.466830 -1764.970719
50733    gdb_50734                  O=CC1CCCNC1=O       2.36461    1.483390    0.989010   4.3137   72.89 -0.2424 -0.0219  0.2205  1181.4581  0.149078 -439.145718 -439.137362 -439.136418 -439.179366  30.852 -1788.155921 -1798.910171 -1808.986083 -1666.136796
50734    gdb_50735                  O=CC1CCCOC1=O       2.36943    1.511580    1.011280   3.8831   68.98 -0.2581 -0.0323  0.2258  1150.5483  0.136131 -459.016135 -459.007896 -459.006952 -459.050030  29.840 -1719.112361 -1729.051476 -1738.534392 -1603.985795
50735    gdb_50736          O=C[C-]1CC[NH2+]CC1=O       2.55308    1.394920    0.999730  12.4786   81.99 -0.1720 -0.0109  0.1612  1184.4054  0.149489 -439.055296 -439.046972 -439.046028 -439.088584  30.963 -1731.415303 -1742.189632 -1752.265544 -1609.170274
50736    gdb_50737                  O=CC1CCOCC1=O       2.46326    1.440750    0.970970   2.9086   69.00 -0.2408 -0.0374  0.2034  1172.7946  0.135135 -458.988176 -458.979818 -458.978874 -459.022238  30.229 -1701.567837 -1711.432279 -1720.915195 -1586.546065
50737    gdb_50738                  O=CC1COCCC1=O       2.50726    1.461390    0.990640   2.8245   68.67 -0.2490 -0.0348  0.2143  1156.3887  0.135535 -458.991325 -458.983038 -458.982094 -459.025001  30.078 -1703.543863 -1713.452858 -1722.935774 -1588.279872
50738    gdb_50739                  O=CC1COCOC1=O       2.42889    1.563540    1.032120   2.3534   61.55 -0.2674 -0.0425  0.2249  1093.5698  0.112508 -494.936157 -494.928255 -494.927311 -494.969587  28.069 -1532.592214 -1540.965066 -1549.261990 -1430.288794
50739    gdb_50740                  O=CC1NCCCC1=O       2.48474    1.455680    0.971690   3.7307   72.93 -0.2310 -0.0294  0.2016  1189.9702  0.147781 -439.112806 -439.104427 -439.103482 -439.146271  31.099 -1767.503345 -1778.243162 -1788.318446 -1645.369386
50740    gdb_50741                  O=CC1NCCNC1=O       2.45997    1.514560    0.993930   4.3697   70.22 -0.2368 -0.0257  0.2110  1152.3970  0.137494 -455.182209 -455.174055 -455.173111 -455.215310  30.256 -1662.450181 -1672.442007 -1681.924923 -1546.465183
50741    gdb_50742                  O=CC1NCCOC1=O       2.49988    1.526690    1.006920   4.0694   66.31 -0.2482 -0.0352  0.2130  1126.6820  0.124569 -475.052284 -475.044254 -475.043310 -475.085434  29.245 -1593.192013 -1602.373097 -1611.263017 -1483.975326
50742    gdb_50743                  O=CC1OCCCC1=O       2.80172    1.362970    0.981900   4.8797   69.37 -0.2417 -0.0349  0.2069  1174.6856  0.134849 -458.986591 -458.978114 -458.977169 -459.020640  30.479 -1700.573235 -1710.363003 -1719.845292 -1585.543306
50743    gdb_50744                  O=CC1OCCNC1=O       2.36233    1.593110    1.060130   4.6248   66.71 -0.2470 -0.0269  0.2201  1103.8766  0.124620 -475.056315 -475.048191 -475.047247 -475.089692  29.468 -1595.721502 -1604.843600 -1613.733520 -1486.647260
50744    gdb_50745                  O=CC1OCCOC1=O       2.36320    1.624480    1.090190   3.6196   62.89 -0.2635 -0.0389  0.2246  1071.7517  0.111859 -494.926437 -494.918500 -494.917555 -494.959811  28.318 -1526.492826 -1534.843716 -1543.140012 -1424.154266
50745    gdb_50746              C1CCN(C(=O)C1)C=O       2.87290    1.395790    0.988970   6.0584   74.12 -0.2404 -0.0278  0.2126  1177.9334  0.148996 -439.149899 -439.141625 -439.140681 -439.183459  30.459 -1790.779537 -1801.585242 -1811.661154 -1668.705191
50746    gdb_50747              C1CNC(=O)N(C1)C=O       2.93310    1.440040    1.013260   7.0003   71.40 -0.2409 -0.0032  0.2378  1137.9403  0.138164 -455.212713 -455.204488 -455.203544 -455.246330  29.857 -1681.591716 -1691.538988 -1701.021904 -1565.930512
50747    gdb_50748              C1CN(C(=O)OC1)C=O       3.02185    1.455410    1.018080   7.2648   67.35 -0.2552 -0.0186  0.2366  1114.5581  0.125356 -475.083473 -475.075446 -475.074502 -475.117210  28.686 -1612.763391 -1621.946358 -1630.836278 -1503.915052
50748    gdb_50749              C1CN(C(=O)CN1)C=O       2.97633    1.392770    0.985350   5.5627   70.45 -0.2267 -0.0312  0.1955  1154.1884  0.137657 -455.185300 -455.177094 -455.176150 -455.218874  29.891 -1664.389811 -1674.349007 -1683.831923 -1548.701625
50749    gdb_50750                C1COCC(=O)N1C=O       3.04917    1.400390    0.993170   5.2054   67.15 -0.2436 -0.0364  0.2072  1129.0703  0.124840 -475.063539 -475.055476 -475.054532 -475.096940  28.967 -1600.254627 -1609.415003 -1618.304923 -1491.195445
50750    gdb_50751                  O=CC1CCCCC=C1       2.99447    1.102610    0.867760   2.8451   85.05 -0.2445 -0.0230  0.2215  1359.7120  0.183347 -387.113958 -387.105076 -387.104132 -387.148712  33.224 -2053.163640 -2066.254733 -2078.109633 -1912.346228
50751    gdb_50752                  O=CC1CCCOC=N1       3.24810    1.177800    0.902960   2.8630   74.22 -0.2448 -0.0235  0.2213  1249.7456  0.147972 -439.100125 -439.091775 -439.090831 -439.133872  30.592 -1759.545904 -1770.303918 -1780.379830 -1637.588902
50752    gdb_50753                  O=CC1CCOCC=C1       3.30972    1.080570    0.862350   2.2174   79.28 -0.2464 -0.0255  0.2209  1321.1535  0.159417 -423.029283 -423.020661 -423.019716 -423.063900  31.545 -1863.696082 -1875.172595 -1885.840875 -1735.907640
50753    gdb_50754                  O=CC1COCCC=C1       2.67600    1.286370    1.043950   3.3318   78.67 -0.2332 -0.0300  0.2032  1195.7371  0.159911 -423.032133 -423.023668 -423.022724 -423.065896  31.377 -1865.484483 -1877.059514 -1887.728422 -1737.160148
50754    gdb_50755                  O=CC1COCOC=N1       3.37678    1.227390    0.938200   2.1557   66.85 -0.2514 -0.0324  0.2190  1179.3956  0.124405 -475.023872 -475.015870 -475.014926 -475.057321  28.774 -1575.363227 -1584.561881 -1593.451801 -1466.334166
50755    gdb_50756                  O=CC1OCCCC=C1       3.15307    1.182350    0.899360   3.1618   78.38 -0.2458 -0.0279  0.2178  1283.1198  0.159150 -423.033475 -423.025027 -423.024083 -423.067120  31.604 -1866.326600 -1877.912299 -1888.581207 -1737.928219
50756    gdb_50757                  O=CC1OCOCC=C1       3.37316    1.187360    0.919450   2.5424   71.45 -0.2509 -0.0333  0.2176  1224.4473  0.135310 -458.956044 -458.947839 -458.946895 -458.989655  29.887 -1681.404718 -1691.365168 -1700.848084 -1566.099939
50757    gdb_50758                C1CCN(C=CC1)C=O       3.10640    1.189790    0.910460   3.8738   85.27 -0.2188 -0.0011  0.2177  1292.5142  0.173639 -403.190588 -403.182309 -403.181365 -403.223811  31.621 -1952.645483 -1965.225784 -1976.487688 -1817.244729
50758    gdb_50759                  C1COCC=CN1C=O       3.41070    1.181390    0.915360   2.6258   78.63 -0.2234 -0.0087  0.2147  1241.1539  0.149533 -439.106809 -439.098784 -439.097840 -439.139781  30.077 -1763.740174 -1774.702129 -1784.778041 -1641.296853
50759    gdb_50760                 C1CCCC(CC1)C=O       2.68715    1.093170    0.865140   2.9774   86.05 -0.2418 -0.0146  0.2273  1404.3352  0.207364 -388.319621 -388.310402 -388.309458 -388.354197  34.686 -2181.876403 -2196.533131 -2209.574023 -2027.576333
50760    gdb_50761                   O=CC1CCCCCO1       2.81684    1.186510    0.897900   2.9851   78.99 -0.2502 -0.0259  0.2243  1318.2783  0.183002 -424.241184 -424.232298 -424.231353 -424.275217  33.217 -1996.323247 -2009.411202 -2021.265475 -1854.797377
50761    gdb_50762                   O=CC1CCCCOC1       2.98644    1.138570    0.900080   2.7878   78.88 -0.2410 -0.0242  0.2168  1319.6063  0.183573 -424.239206 -424.230393 -424.229448 -424.273193  32.905 -1995.082034 -2008.215798 -2020.070070 -1853.527299
50762    gdb_50763                   O=CC1CCCOCC1       3.17273    1.051220    0.858730   2.2842   79.80 -0.2441 -0.0196  0.2246  1361.4211  0.183506 -424.239963 -424.231099 -424.230155 -424.274089  33.046 -1995.557059 -2008.658819 -2020.513719 -1854.089547
50763    gdb_50764                   O=CC1CCCOCO1       3.19000    1.154690    0.908670   2.6420   71.96 -0.2559 -0.0302  0.2257  1268.1272  0.159336 -460.166786 -460.158202 -460.157258 -460.200652  31.444 -1813.304600 -1824.804330 -1835.473238 -1684.788874
50764    gdb_50765                   O=CC1CCOCCO1       2.98140    1.214300    0.926080   2.2401   72.43 -0.2526 -0.0295  0.2231  1248.6045  0.159099 -460.159892 -460.151358 -460.150414 -460.193436  31.582 -1808.978553 -1820.509658 -1831.178566 -1680.260769
50765    gdb_50766                   O=CC1CCOCOC1       2.98339    1.196710    0.917620   0.8377   71.92 -0.2571 -0.0314  0.2258  1250.7803  0.159741 -460.164703 -460.156223 -460.155279 -460.198399  31.199 -1811.997498 -1823.562489 -1834.231397 -1683.375096
50766    gdb_50767                   O=CC1COCCCO1       3.11017    1.179520    0.921080   3.0695   72.40 -0.2461 -0.0312  0.2150  1261.5223  0.159010 -460.158780 -460.150132 -460.149187 -460.192618  31.699 -1808.280763 -1819.740332 -1830.408612 -1679.747467
50767    gdb_50768                 C1COCC(CO1)C=O       3.07834    1.181490    0.925130   1.9294   72.41 -0.2438 -0.0316  0.2122  1253.4778  0.159512 -460.154550 -460.146052 -460.145108 -460.188201  31.329 -1805.626400 -1817.180095 -1827.849003 -1676.975759
50768    gdb_50769                 C1CCOC(OC1)C=O       2.94006    1.215180    0.951980   3.9500   72.81 -0.2502 -0.0254  0.2248  1248.6439  0.159175 -460.165269 -460.156603 -460.155658 -460.199227  31.693 -1812.352669 -1823.800943 -1834.469223 -1683.894674
50769    gdb_50770                 C1CCCN(CC1)C=O       2.59432    1.249750    0.992540   3.9630   83.37 -0.2352  0.0320  0.2672  1277.5109  0.197204 -404.393922 -404.385235 -404.384291 -404.427833  33.207 -2079.896778 -2093.998161 -2106.446057 -1931.556788
50770    gdb_50771                 C1CN(CCOC1)C=O       2.58740    1.368940    1.056230   3.3606   76.44 -0.2399  0.0267  0.2666  1180.4353  0.173330 -440.310981 -440.302586 -440.301642 -440.344479  31.585 -1891.517321 -1904.024203 -1915.286107 -1756.033108
50771    gdb_50772                  C#CC#CC#CCC=O      12.69803    0.417860    0.407450   1.7542  108.87 -0.2408 -0.0607  0.1801  2456.9192  0.085420 -382.225308 -382.215871 -382.214927 -382.260974  32.100 -1496.898247 -1502.532650 -1509.643582 -1410.136970
50772    gdb_50773                C(C=O)C#CC#CC#N      12.82142    0.414760    0.404620   4.0763   99.00 -0.2704 -0.0857  0.1847  2426.5299  0.075297 -398.322440 -398.313423 -398.312479 -398.357941  29.761 -1409.245279 -1414.254056 -1420.771992 -1328.757838
50773    gdb_50774                C(C=O)C#CC#CC=O      12.00054    0.400450    0.392460   2.6986   93.95 -0.2641 -0.0904  0.1736  2534.0989  0.085231 -419.388363 -419.378672 -419.377728 -419.425873  30.909 -1462.540874 -1468.015262 -1475.126194 -1376.680700
50774    gdb_50775                C#CC(=O)C#CCC=O       3.54635    0.650740    0.562400   2.6765   79.22 -0.2702 -0.0886  0.1817  1818.5145  0.084612 -419.374527 -419.364932 -419.363988 -419.412011  31.582 -1453.858659 -1459.393289 -1466.504221 -1367.982170
50775    gdb_50776              C(C=O)C#CC(=O)C#N       3.62461    0.645880    0.564780   3.3753   74.59 -0.2858 -0.1171  0.1688  1791.9456  0.073971 -435.472971 -435.463693 -435.462749 -435.509934  29.794 -1367.028984 -1371.873353 -1378.391289 -1287.202937
50776    gdb_50777              C(C=O)C#CC(=O)C=O       3.41432    0.690110    0.590410   1.4084   72.46 -0.2679 -0.1134  0.1545  1737.6256  0.084485 -456.550860 -456.541268 -456.540324 -456.588288  30.680 -1427.833351 -1433.369235 -1440.480167 -1341.665698
50777    gdb_50778                C1CC(C1)C#CCC=O       6.55635    0.525510    0.511120   2.8863   87.76 -0.2432 -0.0263  0.2170  2135.6878  0.157604 -385.862962 -385.853304 -385.852359 -385.900472  33.495 -1896.004011 -1906.831051 -1917.499332 -1770.286975
50778    gdb_50779                  O=CCC#CC1CCO1       6.84224    0.535270    0.528310   2.3585   80.03 -0.2527 -0.0318  0.2209  2041.8202  0.133582 -421.780294 -421.770756 -421.769812 -421.817982  31.781 -1707.795864 -1716.920472 -1726.403388 -1595.305463
50779    gdb_50780                C1C(CO1)C#CCC=O       6.85917    0.523310    0.511410   1.5661   79.52 -0.2519 -0.0326  0.2193  2071.4235  0.133673 -421.779241 -421.769704 -421.768759 -421.818144  31.727 -1707.135097 -1716.260333 -1725.742621 -1595.407120
50780    gdb_50781                  C1CC1CC#CCC=O       7.47747    0.480190    0.467470   2.8536   86.51 -0.2453 -0.0265  0.2188  2297.9799  0.156749 -385.858587 -385.848551 -385.847607 -385.896614  34.530 -1893.258659 -1903.848501 -1914.517409 -1767.866045
50781    gdb_50782                  O=CCC#CCC1CN1       4.47505    0.557700    0.516940   2.8869   82.51 -0.2485 -0.0290  0.2196  2076.2464  0.145526 -401.898025 -401.888143 -401.887199 -401.936763  33.526 -1769.402188 -1779.199486 -1789.275398 -1650.833107
50782    gdb_50783                  O=CCC#CCC1CO1       5.43509    0.520840    0.500740   3.5553   79.24 -0.2486 -0.0279  0.2207  2127.1676  0.132681 -421.780070 -421.770270 -421.769326 -421.818373  32.816 -1707.655302 -1716.615503 -1726.098419 -1595.550819
50783    gdb_50784                  C1CN1CC#CCC=O       4.77781    0.592070    0.576810   1.7544   82.03 -0.2420 -0.0330  0.2090  1911.3145  0.145075 -401.890115 -401.880316 -401.879371 -401.927950  33.472 -1764.438591 -1774.287973 -1784.363257 -1645.302870
50784    gdb_50785                   C#CCCC#CCC=O       9.96682    0.424840    0.420600   2.1797   86.02 -0.2505 -0.0305  0.2200  2463.1501  0.131707 -384.639470 -384.628984 -384.628040 -384.678450  35.166 -1756.103389 -1764.633747 -1774.116663 -1644.679754
50785    gdb_50786                 C(CC#N)C#CCC=O      10.52326    0.421260    0.416300   2.3620   80.61 -0.2610 -0.0383  0.2227  2435.9616  0.121446 -400.746724 -400.736605 -400.735661 -400.785500  33.089 -1674.802068 -1682.673541 -1691.563461 -1569.627795
50786    gdb_50787                C#CC#CC(=N)NC=O       7.25967    0.613280    0.565500   5.4962   88.83 -0.2567 -0.0740  0.1827  1799.3804  0.087402 -415.572194 -415.563113 -415.562169 -415.607272  31.384 -1417.021371 -1422.877913 -1429.988845 -1329.274905
50787    gdb_50788              C(=O)NC(=N)C#CC#N       7.34415    0.609110    0.562460   2.3312   80.52 -0.2732 -0.0995  0.1738  1770.5114  0.077031 -431.667812 -431.659078 -431.658134 -431.702768  29.272 -1328.418355 -1333.603462 -1340.121398 -1246.972707
50788    gdb_50789                N=C(OC=O)C#CC#C       5.33024    0.631190    0.566230   4.5234   84.57 -0.2754 -0.0843  0.1911  1786.1056  0.074513 -435.450104 -435.441169 -435.440225 -435.485053  30.363 -1352.679736 -1357.739341 -1364.257277 -1271.589885
50789    gdb_50790                N=C(OC=O)C#CC#N       5.37654    0.625880    0.562320   2.8189   76.03 -0.3045 -0.1100  0.1945  1760.2264  0.064127 -451.544503 -451.535910 -451.534966 -451.579341  28.268 -1263.311786 -1267.696819 -1273.621759 -1188.529656
50790    gdb_50791                C#CC#CC(=O)NC=N       7.55588    0.614220    0.568040   5.2819   89.85 -0.2551 -0.0728  0.1823  1809.9393  0.087313 -415.570471 -415.561278 -415.560333 -415.605492  31.600 -1415.940173 -1421.726434 -1428.836738 -1328.157939
50791    gdb_50792              C(=N)NC(=O)C#CC#N       7.62304    0.610110    0.564890   5.4536   81.26 -0.2744 -0.0978  0.1767  1781.2531  0.077076 -431.666184 -431.657379 -431.656435 -431.701013  29.392 -1327.396771 -1332.537324 -1339.055260 -1245.871429
50792    gdb_50793                N=COC(=O)C#CC#C       5.55910    0.632870    0.568190   1.3626   85.58 -0.2761 -0.0879  0.1882  1795.7733  0.074743 -435.449825 -435.440919 -435.439975 -435.484614  30.265 -1352.504661 -1357.582464 -1364.100400 -1271.314409
50793    gdb_50794                N=COC(=O)C#CC#N       5.55676    0.628750    0.564840   3.5996   76.71 -0.3050 -0.1132  0.1918  1768.5427  0.064396 -451.543763 -451.535213 -451.534268 -451.578412  28.154 -1262.847430 -1267.259446 -1273.183758 -1187.946701
50794    gdb_50795                C#CC#CC(=O)NC=O       7.62074    0.612300    0.566770   6.0767   83.91 -0.2661 -0.0856  0.1804  1783.1249  0.074843 -435.469396 -435.460386 -435.459441 -435.504328  30.544 -1364.785639 -1369.798181 -1376.315490 -1283.685121
50795    gdb_50796              C(=O)NC(=O)C#CC#N       7.70396    0.607670    0.563240   4.1478   75.29 -0.2850 -0.1108  0.1742  1755.7876  0.064567 -451.563782 -451.555150 -451.554206 -451.598525  28.380 -1275.409532 -1279.770093 -1285.695032 -1200.567789
50796    gdb_50797              C(=O)C#CC(=N)NC=O       5.70967    0.615580    0.555670   2.4002   77.05 -0.2655 -0.1058  0.1597  1813.9637  0.087191 -452.735515 -452.726153 -452.725208 -452.772534  30.269 -1382.830916 -1388.510500 -1395.620804 -1296.046421
50797    gdb_50798                N=C(OC=O)C#CC=O       5.12839    0.603020    0.552240   2.0919   72.03 -0.2940 -0.1016  0.1924  1828.9279  0.074235 -472.612743 -472.603520 -472.602576 -472.649445  29.318 -1318.061319 -1322.939574 -1329.457510 -1237.815468
50798    gdb_50799              C(=O)C#CC(=O)NC=N       6.30031    0.601560    0.557620   4.2633   77.27 -0.2661 -0.0918  0.1743  1838.9535  0.087180 -452.734014 -452.724583 -452.723639 -452.770607  30.436 -1381.889025 -1387.525310 -1394.636242 -1294.837211
50799    gdb_50800                N=COC(=O)C#CC=O       5.00309    0.612840    0.557860   2.4153   72.64 -0.2928 -0.0906  0.2021  1830.3904  0.074498 -472.612679 -472.603528 -472.602584 -472.648694  29.221 -1318.021159 -1322.944594 -1329.462530 -1237.344209
50800    gdb_50801              C(=O)C#CC(=O)NC=O       6.41598    0.597560    0.556320   4.1296   71.49 -0.2763 -0.0994  0.1770  1813.7699  0.074675 -472.632275 -472.623030 -472.622086 -472.668622  29.426 -1330.317825 -1335.182275 -1341.700211 -1249.849208
50801    gdb_50802              C#CC(=O)C(=N)NC=O       4.17800    0.954540    0.777020   3.9909   70.35 -0.2567 -0.1084  0.1484  1341.7761  0.087208 -452.741386 -452.732544 -452.731600 -452.775910  30.504 -1386.515021 -1392.520910 -1399.631842 -1298.164891
50802    gdb_50803              N=C(OC=O)C(=O)C#C       4.63189    0.898650    0.755610   5.3664   65.41 -0.2811 -0.1118  0.1694  1364.7242  0.073947 -472.611068 -472.602162 -472.601218 -472.646076  29.846 -1317.010242 -1322.087417 -1328.605353 -1235.701390
50803    gdb_50804              N=C(OC=O)C(=O)C#N       4.61578    0.898820    0.754730   1.8298   60.30 -0.3036 -0.1412  0.1624  1340.5113  0.063044 -488.706636 -488.697953 -488.697009 -488.741602  28.257 -1228.375850 -1232.703780 -1238.628720 -1153.418018
50804    gdb_50805              C#CC(=O)C(=N)NC=N       4.57020    0.880570    0.738310   3.4426   77.17 -0.2469 -0.1033  0.1436  1431.0873  0.099893 -432.851902 -432.842912 -432.841968 -432.886315  31.572 -1443.593867 -1450.395437 -1458.099365 -1348.436520
50805    gdb_50806            C(=N)NC(=N)C(=O)C#N       4.56839    0.879400    0.737440   1.4843   71.90 -0.2651 -0.1322  0.1329  1407.0501  0.089023 -448.947963 -448.939214 -448.938270 -448.982281  29.963 -1355.268838 -1361.332457 -1368.443389 -1266.429251
50806    gdb_50807              C#CC(=O)C(=O)NC=N       4.16021    0.965980    0.783950   2.1360   71.12 -0.2517 -0.1031  0.1486  1346.5105  0.087182 -452.739434 -452.730448 -452.729504 -452.774092  30.740 -1385.290123 -1391.205651 -1398.316583 -1297.024080
50807    gdb_50808              N=COC(=O)C(=O)C#C       4.66110    0.908860    0.760560   3.1777   66.68 -0.2789 -0.1114  0.1675  1371.9058  0.074028 -472.609845 -472.600883 -472.599939 -472.645103  29.896 -1316.242798 -1321.284833 -1327.802769 -1235.090824
50808    gdb_50809              N=COC(=O)C(=O)C#N       4.68890    0.905390    0.758860   3.4072   61.26 -0.3047 -0.1414  0.1633  1349.6591  0.063280 -488.705545 -488.696863 -488.695919 -488.740533  28.223 -1227.691238 -1232.019795 -1237.944735 -1152.747211
50809    gdb_50810              C#CC(=O)C(=O)NC=O       4.17815    0.963660    0.783050   3.1727   65.77 -0.2633 -0.1140  0.1493  1322.5233  0.074671 -472.637640 -472.628820 -472.627876 -472.672204  29.750 -1333.684411 -1338.815552 -1345.333488 -1252.096946
50810    gdb_50811            C(=O)C(=O)C(=N)NC=O       3.66068    0.991410    0.780130   4.4140   63.81 -0.2537 -0.1376  0.1161  1328.8425  0.087309 -489.911616 -489.902818 -489.901874 -489.946455  29.533 -1356.660025 -1362.692897 -1369.803829 -1268.251537
50811    gdb_50812              N=C(OC=O)C(=O)C=O       2.64314    1.201710    0.864840   2.5838   58.97 -0.2751 -0.1302  0.1449  1224.9969  0.073666 -509.783256 -509.774289 -509.773345 -509.818703  29.066 -1288.383909 -1293.422178 -1299.940114 -1207.094510
50812    gdb_50813            C(=O)C(=O)C(=N)NC=N       3.65102    0.991360    0.779660   3.5628   69.17 -0.2443 -0.1286  0.1156  1355.3687  0.099735 -470.011412 -470.002436 -470.001492 -470.046295  30.593 -1407.011975 -1413.821703 -1421.525631 -1311.893533
50813    gdb_50814            C(=O)C(=O)C(=O)NC=N       4.83920    0.866140    0.734650   3.6746   64.22 -0.2496 -0.1288  0.1208  1414.3475  0.087081 -489.907892 -489.898834 -489.897890 -489.943283  29.844 -1354.323182 -1360.192901 -1367.303833 -1266.261079
50814    gdb_50815              N=COC(=O)C(=O)C=O       5.02532    0.833100    0.714630   3.9602   60.11 -0.2657 -0.1364  0.1293  1438.4025  0.073679 -509.777783 -509.768676 -509.767732 -509.814372  29.125 -1284.949552 -1289.899970 -1296.417906 -1204.376769
50815    gdb_50816            C(=O)C(=O)C(=O)NC=O       4.88254    0.861670    0.732410   2.4149   58.87 -0.2604 -0.1394  0.1210  1391.5486  0.074528 -509.805309 -509.796412 -509.795467 -509.840566  28.899 -1302.222365 -1307.304560 -1313.821868 -1220.813739
50816    gdb_50817              C1CC(C1)C(=N)NC=O       2.44894    1.330430    0.939360   0.8251   79.10 -0.2588 -0.0176  0.2412  1260.0301  0.160739 -419.232224 -419.223496 -419.222552 -419.266241  32.147 -1830.168277 -1841.577645 -1852.246553 -1701.643138
50817    gdb_50818                N=C(NC=O)C1CCO1       3.65174    0.997520    0.862730   5.8086   72.15 -0.2419 -0.0201  0.2218  1330.9471  0.136325 -455.146390 -455.137647 -455.136703 -455.181630  30.532 -1639.973436 -1649.595659 -1659.078575 -1525.330679
50818    gdb_50819              C1C(CO1)C(=N)NC=O       2.52046    1.368870    0.957650   2.1043   71.46 -0.2534 -0.0273  0.2262  1194.4974  0.136709 -455.148356 -455.139725 -455.138781 -455.182866  30.394 -1641.207119 -1650.899623 -1660.382539 -1526.106281
50819    gdb_50820                N=C(OC=O)C1CCC1       4.14773    0.862900    0.745560   4.3606   75.06 -0.2679 -0.0225  0.2455  1496.3118  0.146998 -439.104874 -439.095869 -439.094925 -439.140188  31.654 -1762.525944 -1772.872940 -1782.948852 -1641.552249
50820    gdb_50821                N=C(OC=O)C1CCO1       4.55362    0.875270    0.778980   3.7028   67.33 -0.2695 -0.0270  0.2425  1413.1172  0.123313 -475.027384 -475.018614 -475.017670 -475.062534  29.823 -1577.567039 -1586.283766 -1595.173686 -1469.605370
50821    gdb_50822                N=C(OC=O)C1COC1       5.22257    0.797840    0.768980   2.7241   67.19 -0.2665 -0.0372  0.2293  1448.6427  0.123249 -475.019036 -475.010159 -475.009214 -475.056160  29.724 -1572.328594 -1580.978178 -1589.867470 -1465.605628
50822    gdb_50823              C1CC(C1)C(=O)NC=N       5.01215    0.758760    0.734610   1.6970   82.08 -0.2553 -0.0204  0.2349  1593.7209  0.160548 -419.238232 -419.229224 -419.228280 -419.273650  32.443 -1833.938351 -1845.172017 -1855.840925 -1706.292352
50823    gdb_50824                N=CNC(=O)C1CCO1       3.15859    1.026210    0.841080   2.2312   73.33 -0.2505 -0.0208  0.2297  1363.7595  0.136833 -455.160888 -455.152199 -455.151255 -455.195554  30.550 -1649.071062 -1658.727170 -1668.210086 -1534.068115
50824    gdb_50825              C1C(CO1)C(=O)NC=N       5.37386    0.758370    0.734840   1.9637   74.21 -0.2549 -0.0302  0.2247  1536.2829  0.136718 -455.153530 -455.144702 -455.143757 -455.189279  30.641 -1644.453850 -1654.022735 -1663.505024 -1530.130496
50825    gdb_50826              C1CN(C1)C(=O)NC=N       4.14955    0.900170    0.754380   3.3390   79.01 -0.2423  0.0072  0.2495  1482.7634  0.149032 -435.295204 -435.286153 -435.285208 -435.329984  31.743 -1721.084622 -1731.402125 -1741.477410 -1599.415647
50826    gdb_50827                N=COC(=O)C1CCC1       4.79464    0.810530    0.756280   1.3343   76.59 -0.2727 -0.0253  0.2474  1526.0907  0.147466 -439.109075 -439.100135 -439.099191 -439.144242  31.493 -1765.162109 -1775.549893 -1785.625805 -1644.096170
50827    gdb_50828                N=COC(=O)C1CCN1       4.45089    0.897620    0.813700   1.2020   72.01 -0.2385 -0.0288  0.2097  1407.4821  0.136128 -455.148516 -455.139702 -455.138758 -455.183408  30.679 -1641.307520 -1650.885190 -1660.368106 -1526.446390
50828    gdb_50829                N=COC(=O)C1CCO1       4.66271    0.880290    0.806190   2.1466   68.78 -0.2590 -0.0372  0.2218  1411.2874  0.123335 -475.023598 -475.014766 -475.013822 -475.059466  29.851 -1575.191290 -1583.869112 -1592.759032 -1467.680173
50829    gdb_50830                N=COC(=O)C1COC1       4.74640    0.843410    0.769790   0.9447   68.57 -0.2602 -0.0335  0.2267  1443.5191  0.123443 -475.024246 -475.015430 -475.014486 -475.059778  29.728 -1575.597915 -1584.285777 -1593.175698 -1467.875955
50830    gdb_50831                N=COC(=O)N1CCC1       4.14399    0.937020    0.775430   2.7995   74.31 -0.2510  0.0060  0.2570  1434.4271  0.136096 -455.169678 -455.160575 -455.159631 -455.206572  30.658 -1654.586866 -1663.983186 -1673.466102 -1540.982009
50831    gdb_50832              C1CC(C1)C(=O)CC=O       3.18296    0.929510    0.796870   2.7107   77.68 -0.2456 -0.0367  0.2090  1457.7518  0.157245 -423.042277 -423.032841 -423.031897 -423.078983  32.902 -1871.849934 -1882.815654 -1893.484562 -1745.372358
50832    gdb_50833       O=C[CH-]C(=O)C1CC[NH2+]1       4.98095    0.766450    0.715020   7.1553   81.27 -0.2237 -0.0332  0.1905  1565.6991  0.148114 -439.082493 -439.073850 -439.072906 -439.116529  31.433 -1748.481665 -1759.055819 -1769.131731 -1626.706013
50833    gdb_50834                O=CCC(=O)C1CCO1       3.16031    0.997150    0.859400   2.2891   70.03 -0.2464 -0.0440  0.2024  1343.1375  0.133364 -458.958306 -458.949108 -458.948164 -458.994721  31.140 -1682.824143 -1692.161477 -1701.644393 -1569.278900
50834    gdb_50835              C1C(CO1)C(=O)CC=O       3.06203    0.985910    0.842950   3.0998   69.99 -0.2563 -0.0479  0.2083  1358.4147  0.133501 -458.957327 -458.948134 -458.947190 -458.993929  31.006 -1682.209812 -1691.550283 -1701.033199 -1568.781913
50835    gdb_50836              C1CN(C1)C(=O)CC=O       3.33478    0.927690    0.783410   4.3301   75.58 -0.2420 -0.0243  0.2178  1452.0041  0.146313 -439.108109 -439.098654 -439.097709 -439.144923  31.901 -1764.555936 -1774.620552 -1784.695837 -1644.523504
50836    gdb_50837              C1CC(C1)C(=O)NC=O       4.83209    0.831970    0.776650   5.5640   75.52 -0.2473 -0.0310  0.2163  1480.3259  0.147495 -439.124558 -439.115543 -439.114599 -439.160130  31.678 -1774.877831 -1785.218552 -1795.294464 -1654.066033
50837    gdb_50838                O=CNC(=O)C1CCO1       3.82010    0.996280    0.859810   5.3666   67.44 -0.2466 -0.0348  0.2118  1315.4691  0.123971 -475.048814 -475.040187 -475.039243 -475.083580  29.678 -1591.014557 -1599.821018 -1608.710938 -1482.811925
50838    gdb_50839              C1C(CO1)C(=O)NC=O       5.21746    0.814030    0.783250   5.5351   67.97 -0.2563 -0.0435  0.2128  1431.5503  0.123799 -475.039363 -475.030590 -475.029646 -475.074889  29.831 -1585.083969 -1593.798814 -1602.688734 -1477.358244
50839    gdb_50840              C1CN(C1)C(=O)NC=O       4.55938    0.926150    0.795160   6.7021   73.14 -0.2463 -0.0082  0.2382  1400.4208  0.136238 -455.181930 -455.172971 -455.172027 -455.216910  30.826 -1662.275106 -1671.761787 -1681.244703 -1547.469197
50840    gdb_50841                C1CC1CC(=N)NC=O       3.71137    0.873330    0.733520   4.9813   78.75 -0.2478 -0.0190  0.2288  1525.4107  0.159699 -419.228172 -419.218974 -419.218030 -419.263245  33.266 -1827.625610 -1838.740049 -1849.408958 -1699.763121
50841    gdb_50842                N=C(CC1CC1)OC=O       2.88690    0.943980    0.755110   1.7823   75.22 -0.2831 -0.0266  0.2565  1489.7742  0.146268 -439.096823 -439.087598 -439.086653 -439.132319  32.585 -1757.473869 -1767.682813 -1777.758097 -1636.614381
50842    gdb_50843                N=C(CC1CN1)NC=O       3.71830    0.906290    0.751960   4.1863   75.07 -0.2512 -0.0232  0.2280  1467.9694  0.148923 -435.267830 -435.258945 -435.258001 -435.302256  32.055 -1703.907191 -1714.328860 -1724.404772 -1582.016077
50843    gdb_50844                N=C(CC1CN1)OC=O       2.52916    1.112920    0.830280   2.3636   71.14 -0.2555 -0.0314  0.2241  1357.6258  0.135112 -455.137128 -455.128103 -455.127159 -455.172321  31.585 -1634.161448 -1643.606713 -1653.089629 -1519.489198
50844    gdb_50845                N=C(CC1CO1)NC=O       3.61744    0.952980    0.786570   4.8306   71.64 -0.2494 -0.0201  0.2293  1403.1915  0.136211 -455.154461 -455.145722 -455.144778 -455.188728  31.206 -1645.038061 -1654.662794 -1664.145710 -1529.784738
50845    gdb_50846                N=C(CC1CO1)OC=O       2.19129    1.237600    0.856780   3.8932   68.31 -0.2771 -0.0276  0.2495  1306.1492  0.122575 -475.018498 -475.009612 -475.008668 -475.053420  30.852 -1571.990994 -1580.634930 -1589.524850 -1463.886253
50846    gdb_50847                N=C(CC=O)OC1CC1       5.92522    0.699620    0.658410   4.8145   74.43 -0.2477 -0.0160  0.2316  1674.9513  0.145145 -439.079611 -439.070190 -439.069246 -439.115643  33.074 -1746.673184 -1756.759136 -1766.835048 -1626.150040
50847    gdb_50848                C1CN1CC(=N)NC=O       3.93977    0.866900    0.777290   4.8648   75.98 -0.2480 -0.0187  0.2293  1471.1008  0.148218 -435.265049 -435.256137 -435.255193 -435.299703  31.943 -1702.162088 -1712.566815 -1722.642727 -1580.414047
50848    gdb_50849                N=C(CN1CC1)OC=O       2.51368    1.095900    0.844150   3.6224   72.63 -0.2571 -0.0256  0.2315  1355.6481  0.134738 -455.129652 -455.120613 -455.119669 -455.164653  31.564 -1629.470191 -1638.906671 -1648.389587 -1514.677459
50849    gdb_50850                C1CC1OC(=N)NC=O       5.52919    0.784460    0.720060   5.3460   72.58 -0.2507 -0.0042  0.2465  1538.7344  0.134982 -455.152370 -455.143312 -455.142368 -455.187552  32.106 -1643.725940 -1653.150498 -1662.633414 -1529.046788
50850    gdb_50851                C1CC1CC(=O)NC=N       2.68301    0.964320    0.732850   2.2420   80.35 -0.2510 -0.0146  0.2364  1531.5831  0.159668 -419.234717 -419.225426 -419.224481 -419.269943  33.503 -1831.732656 -1842.788738 -1853.457018 -1703.966177
50851    gdb_50852                N=CNC(=O)CC1CN1       2.68418    0.999960    0.753200   2.1620   76.94 -0.2545 -0.0188  0.2357  1476.4238  0.148648 -435.273955 -435.264896 -435.263952 -435.308747  32.409 -1707.750683 -1718.063166 -1728.139078 -1586.089238
50852    gdb_50853                N=CNC(=O)CC1CO1       2.65823    1.044390    0.776670   2.8419   73.59 -0.2544 -0.0170  0.2373  1424.7005  0.135957 -455.158455 -455.149528 -455.148584 -455.193151  31.570 -1647.544332 -1657.051094 -1666.534010 -1532.560211
50853    gdb_50854                C1CN1CC(=O)NC=N       2.88835    0.938080    0.759290   2.6422   77.96 -0.2518 -0.0142  0.2375  1498.0915  0.148047 -435.270203 -435.261163 -435.260218 -435.305064  32.275 -1705.396270 -1715.720675 -1725.795960 -1583.778123
50854    gdb_50855                C1CC1NC(=O)NC=N       5.95468    0.711210    0.661360   2.7657   78.51 -0.2467  0.0074  0.2541  1683.2876  0.148076 -435.294699 -435.285275 -435.284331 -435.330211  33.486 -1720.767730 -1730.851172 -1740.927084 -1599.558092
50855    gdb_50856                C1CC1OC(=O)NC=N       5.78156    0.776180    0.721840   4.0305   73.65 -0.2542 -0.0013  0.2530  1560.3587  0.135356 -455.162560 -455.153409 -455.152465 -455.198006  32.085 -1650.120257 -1659.486456 -1668.969372 -1535.606767
50856    gdb_50857                N=COC(=O)CC1CC1       5.61610    0.690760    0.654470   1.1950   75.84 -0.2735 -0.0213  0.2523  1714.1452  0.146146 -439.106090 -439.096707 -439.095763 -439.142131  32.724 -1763.288995 -1773.398792 -1783.474704 -1642.771499
50857    gdb_50858                N=COC(=O)CC1CN1       2.85956    1.009590    0.801980   1.6102   71.91 -0.2525 -0.0294  0.2230  1412.2594  0.135389 -455.144418 -455.135314 -455.134370 -455.179977  31.530 -1638.735988 -1648.131681 -1657.614597 -1524.293407
50858    gdb_50859                N=COC(=O)CC1CO1       5.67943    0.699510    0.666000   1.8908   68.93 -0.2769 -0.0270  0.2499  1647.8834  0.122142 -475.026856 -475.017729 -475.016784 -475.062738  30.987 -1577.235714 -1585.728421 -1594.617713 -1469.733382
50859    gdb_50860                N=COC(=O)CN1CC1       6.21029    0.724290    0.671390   1.5393   73.05 -0.2470 -0.0235  0.2235  1636.3188  0.134384 -455.135844 -455.126698 -455.125753 -455.171233  31.632 -1633.355726 -1642.725063 -1652.207352 -1518.806468
50860    gdb_50861                N=COC(=O)NC1CC1       5.87190    0.742360    0.687320   2.2584   73.29 -0.2642  0.0041  0.2683  1614.8217  0.135600 -455.169999 -455.160870 -455.159926 -455.205168  32.051 -1654.788296 -1664.168301 -1673.651217 -1540.100986
50861    gdb_50862                C1CC1CC(=O)CC=O       2.06081    1.266670    0.869440   2.1399   76.91 -0.2461 -0.0430  0.2031  1345.3329  0.156777 -423.037090 -423.027442 -423.026497 -423.073700  33.787 -1868.595045 -1879.427733 -1890.096014 -1742.057228
50862    gdb_50863                O=CCC(=O)CC1CN1       3.33972    0.819150    0.693670   3.8282   73.52 -0.2487 -0.0351  0.2136  1583.1497  0.145146 -439.075778 -439.066159 -439.065215 -439.112563  33.017 -1744.267942 -1754.229647 -1764.305559 -1624.217313
50863    gdb_50864                O=CCC(=O)CC1CO1       5.38947    0.658850    0.625980   2.5584   71.00 -0.2532 -0.0406  0.2126  1729.9040  0.132110 -458.960092 -458.950544 -458.949600 -458.997070  32.331 -1683.944874 -1693.062580 -1702.545496 -1570.752918
50864    gdb_50865                C1CN1CC(=O)CC=O       3.33216    0.806520    0.714700   3.6616   75.00 -0.2456 -0.0360  0.2096  1581.5353  0.144529 -439.070277 -439.060694 -439.059750 -439.107085  32.934 -1740.816015 -1750.800311 -1760.876223 -1620.779818
50865    gdb_50866                C1CC1NC(=O)CC=O       4.99802    0.713420    0.665110   3.7090   74.91 -0.2472 -0.0267  0.2205  1671.1052  0.145700 -439.108169 -439.098573 -439.097629 -439.144715  33.396 -1764.593586 -1774.569724 -1784.645636 -1644.392982
50866    gdb_50867                C1CC1OC(=O)CC=O       5.06355    0.710300    0.667450   3.0638   71.69 -0.2582 -0.0317  0.2264  1661.2403  0.132886 -458.985110 -458.975752 -458.974808 -459.021693  32.158 -1699.643895 -1708.880827 -1718.363743 -1586.204073
50867    gdb_50868                C1CC1CC(=O)NC=O       3.67334    0.872040    0.727660   6.1526   74.96 -0.2445 -0.0280  0.2165  1517.6570  0.146741 -439.121369 -439.112112 -439.111168 -439.156787  32.683 -1772.876705 -1783.065568 -1793.141480 -1651.968271
50868    gdb_50869                O=CNC(=O)CC1CN1       3.66499    0.907090    0.751130   5.4325   71.37 -0.2482 -0.0324  0.2158  1455.1834  0.135842 -455.161139 -455.152146 -455.151202 -455.196044  31.552 -1649.228566 -1658.693912 -1668.176828 -1534.375594
50869    gdb_50870                O=CNC(=O)CC1CO1       3.58281    0.948840    0.779040   6.1766   67.99 -0.2467 -0.0301  0.2165  1397.9103  0.123170 -475.046619 -475.037769 -475.036825 -475.081369  30.682 -1589.637174 -1598.303701 -1607.193621 -1481.424502
50870    gdb_50871                C1CN1CC(=O)NC=O       3.87815    0.865540    0.762190   6.2552   72.37 -0.2449 -0.0280  0.2170  1471.8898  0.135177 -455.158067 -455.149064 -455.148120 -455.193129  31.407 -1647.300859 -1656.759929 -1666.242845 -1532.546405
50871    gdb_50872                C1CC1NC(=O)NC=O       5.81378    0.757790    0.699370   6.1778   72.52 -0.2502 -0.0088  0.2414  1578.1685  0.135363 -455.181228 -455.171961 -455.171016 -455.216652  32.481 -1661.834595 -1671.128003 -1680.610292 -1547.307300
50872    gdb_50873                C1CC1OC(=O)NC=O       5.83797    0.773850    0.720530   4.9083   68.89 -0.2640 -0.0190  0.2450  1534.3475  0.122969 -475.062854 -475.053915 -475.052971 -475.098120  30.990 -1599.824783 -1608.435461 -1617.325381 -1491.935905
50873    gdb_50874                 N=C(CC=O)OCC#C       6.18278    0.623710    0.575550   4.4533   74.27 -0.2507 -0.0191  0.2316  1812.4635  0.120275 -437.853254 -437.843423 -437.842478 -437.889831  33.534 -1604.974749 -1613.026317 -1621.915610 -1498.164560
50874    gdb_50875               C(C=O)C(=N)OCC#N       6.20043    0.622410    0.574700   2.4404   69.35 -0.2611 -0.0294  0.2318  1780.1318  0.109829 -453.956018 -453.946530 -453.945586 -453.992482  31.558 -1520.855913 -1528.233536 -1536.530460 -1420.352189
50875    gdb_50876                 C#CCCC(=N)NC=O       6.86647    0.624450    0.576410   4.1755   77.62 -0.2541 -0.0251  0.2290  1816.9253  0.134371 -418.009148 -417.999427 -417.998483 -418.044999  34.058 -1690.528699 -1699.537845 -1709.020761 -1576.525374
50876    gdb_50877                 N=C(CCC#C)OC=O       5.49090    0.619470    0.566740   1.4519   74.01 -0.2687 -0.0320  0.2366  1835.8879  0.120916 -437.878425 -437.868735 -437.867791 -437.914352  33.379 -1620.769778 -1628.909825 -1637.799745 -1513.551708
50877    gdb_50878               C(CC(=N)NC=O)C#N       6.95713    0.623490    0.576240   4.1648   72.51 -0.2691 -0.0361  0.2330  1779.8047  0.124181 -434.117630 -434.108311 -434.107366 -434.153191  31.919 -1609.997959 -1618.370184 -1627.259476 -1502.190030
50878    gdb_50879                 N=C(CCC#N)OC=O       5.68142    0.614610    0.564230   3.2225   68.98 -0.3048 -0.0437  0.2611  1805.5818  0.110683 -453.985887 -453.976575 -453.975631 -454.021612  31.279 -1539.598979 -1547.087044 -1555.383968 -1438.631526
50879    gdb_50880                 C#CCOC(=N)NC=O       6.45792    0.680110    0.617690   5.0139   72.19 -0.2544 -0.0083  0.2461  1684.1344  0.110076 -453.925927 -453.916415 -453.915470 -453.961758  32.598 -1501.973539 -1509.336103 -1517.632399 -1401.072602
50880    gdb_50881               C(C#N)OC(=N)NC=O       4.45705    0.806410    0.741120   5.8844   66.12 -0.2648 -0.0199  0.2449  1455.0808  0.099777 -470.028849 -470.019807 -470.018863 -470.064287  30.593 -1417.953849 -1424.722161 -1432.426089 -1323.183675
50881    gdb_50882                 C#CCNC(=N)NC=O       2.56620    1.036700    0.832320   2.7920   74.70 -0.2311 -0.0171  0.2140  1374.3902  0.123435 -434.062312 -434.052861 -434.051917 -434.098297  33.535 -1575.285416 -1583.574810 -1592.464730 -1467.743551
50882    gdb_50883               C(C#N)NC(=N)NC=O       2.74456    1.020170    0.852220   5.3363   69.58 -0.2499 -0.0292  0.2207  1330.6555  0.113164 -450.169841 -450.160822 -450.159877 -450.205097  31.420 -1494.156660 -1501.827957 -1510.124254 -1392.534715
50883    gdb_50884                 C#CCCC(=O)NC=N       6.35628    0.597310    0.549660   1.1278   79.99 -0.2600 -0.0210  0.2391  1913.7893  0.134277 -418.015612 -418.005724 -418.004780 -418.052118  34.307 -1694.584917 -1703.489270 -1712.972186 -1580.992610
50884    gdb_50885               C(CC(=O)NC=N)C#N       7.16725    0.621160    0.575650   5.2123   73.87 -0.2573 -0.0282  0.2291  1800.5483  0.123469 -434.110730 -434.101012 -434.100068 -434.148147  32.455 -1605.668147 -1613.789996 -1622.679916 -1499.024875
50885    gdb_50886                 C#CCNC(=O)NC=N       4.74227    0.679860    0.640860   2.3733   77.33 -0.2534  0.0023  0.2557  1710.6654  0.123382 -434.072041 -434.062303 -434.061359 -434.108083  33.928 -1581.390451 -1589.499750 -1598.389670 -1473.884354
50886    gdb_50887               C(C#N)NC(=O)NC=N       4.81257    0.681170    0.651090   3.0511   72.19 -0.2669 -0.0111  0.2558  1665.1656  0.112960 -450.177654 -450.168281 -450.167337 -450.213408  31.928 -1499.059388 -1506.508547 -1514.805471 -1397.749942
50887    gdb_50888                 C#CCOC(=O)NC=N       4.64852    0.756810    0.745940   3.8858   71.65 -0.2590 -0.0056  0.2535  1529.2304  0.110773 -453.938921 -453.929437 -453.928493 -453.975750  32.377 -1510.127391 -1517.507525 -1525.804449 -1409.852708
50888    gdb_50889               C(C#N)OC(=O)NC=N       5.09757    0.735890    0.712990   4.8445   67.17 -0.2729 -0.0200  0.2529  1537.2413  0.100406 -470.043560 -470.034477 -470.033533 -470.079653  30.332 -1427.185134 -1433.927718 -1441.631646 -1332.825978
50889    gdb_50890                 N=COC(=O)CCC#C       6.35973    0.614970    0.564590   0.6558   74.81 -0.2701 -0.0280  0.2420  1854.7902  0.121177 -437.886512 -437.876733 -437.875789 -437.922770  33.327 -1625.844444 -1633.928642 -1642.818562 -1518.834079
50890    gdb_50891                 N=COC(=O)CCC#N       6.52457    0.611670    0.563080   3.6533   69.76 -0.2916 -0.0400  0.2515  1821.8705  0.110905 -453.993612 -453.984210 -453.983266 -454.029639  31.246 -1544.446486 -1551.878075 -1560.174999 -1443.668541
50891    gdb_50892                 N=COC(=O)NCC#C       4.94740    0.691650    0.646350   1.7354   72.22 -0.2713 -0.0008  0.2706  1675.6566  0.110704 -453.946513 -453.936988 -453.936044 -453.982654  32.563 -1514.891440 -1522.245845 -1530.542769 -1414.185030
50892    gdb_50893                 N=COC(=O)NCC#N       5.00373    0.693650    0.660020   2.8689   67.06 -0.2883 -0.0141  0.2741  1626.0921  0.100308 -470.051203 -470.042062 -470.041118 -470.086975  30.554 -1431.981186 -1438.687374 -1446.391302 -1337.420599
50893    gdb_50894                 C#CCCC(=O)CC=O       4.35509    0.620250    0.573170   2.1104   76.94 -0.2529 -0.0435  0.2094  1862.2135  0.131205 -421.820195 -421.810041 -421.809097 -421.857579  34.642 -1732.834101 -1741.572163 -1751.055079 -1620.152937
50894    gdb_50895               C(CC(=O)CC=O)C#N       4.43949    0.616890    0.572060   2.7939   71.95 -0.2667 -0.0552  0.2114  1829.2954  0.120953 -437.927734 -437.917950 -437.917006 -437.964974  32.549 -1651.711620 -1659.792680 -1668.682600 -1545.317469
50895    gdb_50896                 C#CCNC(=O)CC=O       5.08499    0.642230    0.605040   3.3941   74.25 -0.2527 -0.0301  0.2226  1766.3135  0.120888 -437.886063 -437.876097 -437.875153 -437.923348  33.868 -1625.562692 -1633.529546 -1642.419466 -1519.196779
50896    gdb_50897               C(C=O)C(=O)NCC#N       5.34809    0.641780    0.613830   1.5802   69.11 -0.2651 -0.0405  0.2246  1717.7584  0.110558 -453.991177 -453.981619 -453.980675 -454.027983  31.812 -1542.918502 -1550.252199 -1558.549123 -1442.629386
50897    gdb_50898                 C#CCOC(=O)CC=O       4.72526    0.663880    0.605580   2.6776   70.34 -0.2618 -0.0353  0.2265  1739.7353  0.108134 -457.761400 -457.751665 -457.750721 -457.798448  32.579 -1559.606476 -1566.829732 -1575.126656 -1459.829407
50898    gdb_50899               C(C=O)C(=O)OCC#N       5.67744    0.685990    0.670600   2.0789   64.50 -0.2728 -0.0452  0.2277  1594.5967  0.097926 -473.864625 -473.855330 -473.854386 -473.901384  30.452 -1475.776921 -1482.387101 -1490.091029 -1382.195877
50899    gdb_50900                 C#CCCC(=O)NC=O       7.15669    0.619790    0.574390   5.0772   74.03 -0.2541 -0.0346  0.2195  1811.1933  0.121291 -437.902238 -437.892377 -437.891433 -437.939031  33.500 -1635.712650 -1643.745393 -1652.635313 -1529.038003
50900    gdb_50901               C(CC(=O)NC=O)C#N       7.24779    0.618800    0.574130   3.9753   68.98 -0.2679 -0.0464  0.2215  1774.3858  0.111049 -454.009792 -454.000312 -453.999368 -454.046294  31.412 -1554.599582 -1561.982225 -1570.279149 -1454.119703
50901    gdb_50902                 C#CCNC(=O)NC=O       4.67185    0.712680    0.696290   6.0384   71.33 -0.2555 -0.0134  0.2421  1595.1003  0.110536 -453.958438 -453.948767 -453.947823 -453.994889  33.010 -1522.374485 -1529.637274 -1537.934198 -1421.862603
50902    gdb_50903               C(C#N)NC(=O)NC=O       4.76092    0.715260    0.701770   5.8807   66.30 -0.2686 -0.0266  0.2420  1555.1876  0.100114 -470.063779 -470.054464 -470.053520 -470.099923  31.043 -1439.872739 -1446.469741 -1454.173669 -1345.545586
50903    gdb_50904                 C#CCOC(=O)NC=O       6.99999    0.685460    0.626740   4.6050   67.77 -0.2678 -0.0235  0.2443  1651.7497  0.098236 -473.839197 -473.829859 -473.828914 -473.875113  31.390 -1459.820622 -1466.403819 -1474.107120 -1365.710588
50904    gdb_50905                N=COC(C#C)C1CC1       2.26595    1.150910    0.802110   3.3058   81.07 -0.2638  0.0173  0.2811  1420.2119  0.145201 -401.888908 -401.879281 -401.878337 -401.924543  34.276 -1763.681188 -1773.638501 -1783.714413 -1643.164947
50905    gdb_50906                N=COC(C#C)C1CN1       1.95329    1.383520    0.895730   3.4108   76.90 -0.2499  0.0073  0.2572  1296.5517  0.134313 -417.929280 -417.919893 -417.918949 -417.964578  33.099 -1640.410810 -1649.629545 -1659.112461 -1526.060472
50906    gdb_50907                N=COC(C#C)C1CO1       2.34262    1.142700    0.802710   1.8910   73.71 -0.2724  0.0106  0.2830  1375.9499  0.121109 -437.807737 -437.798313 -437.797369 -437.843455  32.560 -1576.412422 -1584.719386 -1593.609306 -1469.063202
50907    gdb_50908                N=COC(C#N)C1CC1       2.30582    1.145780    0.804590   3.6771   76.10 -0.2828 -0.0010  0.2818  1396.9510  0.134727 -417.993710 -417.984395 -417.983451 -418.029302  32.326 -1680.841215 -1690.105130 -1699.588046 -1566.675365
50908    gdb_50909                N=COC(C#N)C1CN1       2.30283    1.368930    0.963980   3.6895   70.73 -0.2627 -0.0041  0.2586  1207.7200  0.124428 -434.039567 -434.030806 -434.029862 -434.073987  30.839 -1561.012724 -1569.735099 -1578.625019 -1452.488807
50909    gdb_50910                N=COC(C#N)C1CO1       2.08339    1.409960    0.933800   3.5849   68.22 -0.2823 -0.0051  0.2772  1214.4156  0.110991 -453.912664 -453.903872 -453.902928 -453.947194  30.396 -1493.650888 -1501.465257 -1509.762181 -1391.933561
50910    gdb_50911                O=CCC(C#C)C1CC1       1.97481    1.267210    0.817790   2.1975   82.31 -0.2503 -0.0243  0.2260  1389.2293  0.156139 -385.848887 -385.839130 -385.838186 -385.884417  35.193 -1887.171822 -1897.936739 -1908.605647 -1760.212318
50911    gdb_50912                O=CCC(C#C)C1CN1       2.38630    1.105130    0.834970   3.6413   78.46 -0.2501 -0.0323  0.2178  1372.5322  0.145012 -401.888740 -401.879153 -401.878208 -401.924259  34.070 -1763.575766 -1773.558180 -1783.633464 -1642.986734
50912    gdb_50913                O=CCC(C#C)C1CO1       2.41925    1.241600    0.917970   3.2209   74.87 -0.2482 -0.0165  0.2318  1257.3629  0.132639 -421.770649 -421.761367 -421.760423 -421.805408  33.222 -1701.743540 -1711.028790 -1720.511706 -1587.415165
50913    gdb_50914                O=CCC(C#C)N1CC1       2.43515    1.158740    0.876620   3.3759   79.49 -0.2455 -0.0172  0.2283  1326.1786  0.144485 -401.884147 -401.874638 -401.873694 -401.919209  34.131 -1760.693618 -1770.724976 -1780.800889 -1639.817814
50914    gdb_50915                O=CCC(C#N)C1CC1       2.24742    1.062960    0.767910   3.7477   77.22 -0.2617 -0.0367  0.2249  1456.8437  0.145911 -401.956464 -401.946984 -401.946040 -401.992197  33.147 -1806.073186 -1816.122743 -1826.198655 -1685.618441
50915    gdb_50916                O=CCC(C#N)C1CN1       2.97414    0.976430    0.800260   2.1774   73.15 -0.2656 -0.0427  0.2230  1398.6810  0.134758 -417.994809 -417.985518 -417.984573 -418.030339  32.067 -1681.530847 -1690.809823 -1700.292111 -1567.326092
50916    gdb_50917                O=CCC(C#N)C1CO1       2.90125    1.009920    0.812080   3.5395   69.77 -0.2662 -0.0407  0.2255  1363.5946  0.121993 -437.875927 -437.866743 -437.865799 -437.911413  31.275 -1619.202261 -1627.659827 -1636.549747 -1511.707459
50917    gdb_50918                O=CCC(C#N)N1CC1       2.47483    1.152630    0.877330   1.7961   74.33 -0.2621 -0.0323  0.2298  1303.7018  0.134072 -417.990258 -417.981042 -417.980098 -418.025272  32.178 -1678.675054 -1688.001093 -1697.484009 -1564.146504
50918    gdb_50919                O=CNC(C#C)C1CC1       1.78645    1.510560    0.910010   3.2430   79.40 -0.2529  0.0201  0.2729  1291.3406  0.146043 -401.922124 -401.912627 -401.911683 -401.957174  34.343 -1784.524527 -1794.563416 -1804.639328 -1663.641193
50919    gdb_50920                O=CNC(C#C)C1CN1       1.83018    1.511010    0.913080   3.0199   75.74 -0.2485  0.0126  0.2612  1262.6321  0.134728 -417.960764 -417.951383 -417.950439 -417.995864  33.390 -1660.167303 -1669.389803 -1678.872719 -1545.692719
50920    gdb_50921                O=CNC(C#C)C1CO1       2.45852    1.169200    0.908720   2.2407   72.37 -0.2589  0.0157  0.2746  1279.5521  0.122103 -437.842561 -437.833335 -437.832391 -437.877936  32.408 -1598.264795 -1606.696006 -1615.585926 -1490.700340
50921    gdb_50922                O=CNC(C#N)C1CC1       1.78285    1.515100    0.917020   3.2558   74.21 -0.2734  0.0024  0.2758  1265.1435  0.135689 -418.028342 -418.019185 -418.018241 -418.063303  32.312 -1702.573107 -1711.936168 -1721.419084 -1588.011298
50922    gdb_50923                O=CNC(C#N)C1CN1       1.81730    1.520880    0.920230   3.0708   70.62 -0.2648 -0.0057  0.2591  1236.8507  0.124394 -434.065403 -434.056390 -434.055446 -434.100304  31.360 -1577.225046 -1585.789289 -1594.679209 -1469.002962
50923    gdb_50924                O=CNC(C#N)C1CO1       2.54558    1.166950    0.917080   3.1212   67.35 -0.2786 -0.0022  0.2763  1250.6037  0.111752 -453.947889 -453.939037 -453.938093 -453.982903  30.377 -1515.754892 -1523.531611 -1531.828535 -1414.341280
50924    gdb_50925                O=COC(C#C)C1CC1       2.15994    1.171530    0.801250   4.0847   76.34 -0.2759 -0.0005  0.2754  1397.0832  0.132941 -421.792039 -421.782585 -421.781641 -421.827823  33.269 -1715.165957 -1724.343276 -1733.826192 -1601.480779
50925    gdb_50926                O=COC(C#C)C1CN1       1.92770    1.384050    0.890270   3.2705   72.31 -0.2567 -0.0118  0.2449  1279.2411  0.122056 -437.831420 -437.822226 -437.821282 -437.866555  32.104 -1591.273718 -1599.725009 -1608.614929 -1483.558660
50926    gdb_50927                O=COC(C#C)C1CO1       2.24663    1.157430    0.801490   2.1864   69.11 -0.2812 -0.0087  0.2725  1353.7599  0.108908 -457.710303 -457.701087 -457.700143 -457.745915  31.531 -1527.542649 -1535.091582 -1543.388506 -1426.864477
50927    gdb_50928                O=COC(C#N)C1CC1       2.05270    1.213930    0.806900   4.7115   71.53 -0.2974 -0.0174  0.2800  1367.7816  0.122482 -437.895744 -437.886650 -437.885706 -437.931614  31.283 -1631.637607 -1640.151649 -1649.041569 -1524.383768
50928    gdb_50929                O=COC(C#N)C1CN1       1.92678    1.388840    0.891320   2.3938   67.53 -0.2733 -0.0312  0.2421  1257.2331  0.111547 -453.933680 -453.924829 -453.923885 -453.968655  30.171 -1506.838617 -1514.615963 -1522.912887 -1405.400532
50929    gdb_50930                O=COC(C#N)C1CO1       2.20189    1.173520    0.805580   3.8943   64.24 -0.3033 -0.0281  0.2752  1329.4932  0.098301 -473.812195 -473.803272 -473.802328 -473.848126  29.633 -1442.876624 -1449.720238 -1457.424165 -1348.776002
50930    gdb_50931                N=COC(C=O)C1CC1       2.23522    1.287680    0.924820   4.0536   75.43 -0.2526 -0.0379  0.2147  1289.3568  0.145358 -439.068559 -439.059206 -439.058261 -439.103738  32.931 -1739.737955 -1749.866577 -1759.941862 -1618.679546
50931    gdb_50932                N=COC(C=O)C1CN1       1.86771    1.349090    0.861930   1.5438   72.38 -0.2538 -0.0487  0.2051  1323.9374  0.134095 -455.108720 -455.099313 -455.098369 -455.144682  32.097 -1616.335172 -1625.540729 -1635.023645 -1502.145477
50932    gdb_50933                N=COC(C=O)C1CO1       2.75064    1.072390    0.809650   3.2665   68.63 -0.2582 -0.0464  0.2118  1359.9527  0.121265 -474.987267 -474.978091 -474.977147 -475.022460  31.343 -1552.393260 -1560.855219 -1569.745139 -1444.458575
50933    gdb_50934                O=CCC(C=O)C1CC1       2.14872    1.049870    0.765750   3.4236   77.57 -0.2563 -0.0369  0.2194  1481.5109  0.155873 -423.026471 -423.016547 -423.015602 -423.063312  34.164 -1861.931527 -1872.591022 -1883.259303 -1735.538664
50934    gdb_50935                O=CCC(C=O)C1CN1       2.96654    0.972810    0.810420   2.2414   72.94 -0.2563 -0.0578  0.1984  1402.7991  0.144787 -439.062072 -439.052361 -439.051417 -439.098800  33.062 -1735.667304 -1745.571278 -1755.647190 -1615.580906
50935    gdb_50936                O=CCC(C=O)C1CO1       2.63596    1.002200    0.784750   2.9606   69.87 -0.2590 -0.0461  0.2129  1409.8975  0.132074 -458.945675 -458.936045 -458.935100 -458.982343  32.329 -1674.898077 -1683.964327 -1693.446616 -1561.511593
50936    gdb_50937                O=CCC(C=O)N1CC1       1.89790    1.395020    0.887880   1.5239   73.84 -0.2509 -0.0381  0.2128  1291.7399  0.144499 -439.059213 -439.049800 -439.048855 -439.094680  32.885 -1733.873255 -1743.964228 -1754.039512 -1612.995569
50937    gdb_50938                C1CC1N(CC=O)C=O       2.11156    1.275940    0.878520   1.3711   74.70 -0.2417 -0.0441  0.1976  1308.4679  0.145650 -439.090597 -439.081266 -439.080321 -439.126167  32.761 -1753.566998 -1763.709426 -1773.784710 -1632.753945
50938    gdb_50939                O=CNC(C=O)C1CC1       1.70906    1.619770    0.902580   2.0269   73.87 -0.2577 -0.0402  0.2176  1275.8804  0.146486 -439.105773 -439.096605 -439.095660 -439.140526  32.712 -1763.090074 -1773.334786 -1783.410071 -1641.764347
50939    gdb_50940                O=CNC(C=O)C1CN1       1.72621    1.631830    0.905790   0.9819   70.12 -0.2545 -0.0482  0.2063  1248.1434  0.135326 -455.143709 -455.134714 -455.133770 -455.178259  31.725 -1638.291085 -1647.755175 -1657.238091 -1523.215347
50940    gdb_50941                O=CNC(C=O)C1CO1       1.74078    1.660830    0.903450   1.2257   66.39 -0.2636 -0.0487  0.2150  1227.4745  0.122398 -475.026466 -475.017513 -475.016569 -475.061201  31.021 -1576.990985 -1585.592879 -1594.482799 -1468.768901
50941    gdb_50942                O=COC(C=O)C1CC1       2.27904    1.273840    0.922670   5.1452   70.66 -0.2681 -0.0457  0.2224  1268.0624  0.133180 -458.971557 -458.962415 -458.961470 -459.006459  31.909 -1691.139265 -1700.511739 -1709.994028 -1576.644600
50942    gdb_50943                O=COC(C=O)C1CN1       2.29425    1.290990    0.932810   3.8941   67.38 -0.2604 -0.0532  0.2072  1233.9890  0.122173 -475.010738 -475.001770 -475.000826 -475.045492  30.854 -1567.121524 -1575.714005 -1584.603925 -1458.911362
50943    gdb_50944                O=COC(C=O)C1CO1       2.80281    1.063610    0.808050   4.2057   63.90 -0.2752 -0.0540  0.2212  1336.4597  0.109048 -494.890183 -494.881202 -494.880258 -494.925177  30.331 -1503.743115 -1511.438885 -1519.735809 -1402.421119
50944    gdb_50945                 N=COC(CC#C)C#C       3.13835    0.906550    0.736600   2.9667   78.96 -0.2704  0.0116  0.2820  1488.4798  0.120262 -400.667989 -400.658039 -400.657095 -400.703848  34.793 -1625.395147 -1633.372669 -1642.262589 -1518.390430
50945    gdb_50946                 N=COC(CC#C)C#N       3.23500    0.907770    0.742760   3.2344   74.17 -0.2855 -0.0063  0.2792  1460.4213  0.109773 -416.771515 -416.761876 -416.760932 -416.807330  32.831 -1541.754472 -1549.037969 -1557.334893 -1441.099519
50946    gdb_50947                 N=COC(CC#N)C#C       1.78336    1.307240    0.786000   5.2636   74.40 -0.2812 -0.0027  0.2786  1378.6298  0.109885 -416.773843 -416.764268 -416.763323 -416.809746  32.714 -1543.215313 -1550.538971 -1558.835267 -1442.615581
50947    gdb_50948                 N=COC(CC#N)C#N       1.74898    1.333980    0.789520   2.4728   69.29 -0.2985 -0.0217  0.2768  1351.9237  0.099333 -432.875286 -432.866027 -432.865082 -432.911131  30.826 -1458.267538 -1464.900308 -1472.603608 -1364.008783
50948    gdb_50949                 O=CCC(CC#C)C#C       2.97891    0.851720    0.709060   2.2480   80.68 -0.2502 -0.0282  0.2221  1548.4059  0.131183 -384.627806 -384.617612 -384.616667 -384.664033  35.772 -1748.784124 -1757.497714 -1766.980003 -1635.632956
50949    gdb_50950                 O=CCC(CC#C)C#N       3.07658    0.853520    0.716420   3.2778   75.72 -0.2669 -0.0425  0.2244  1518.3836  0.120893 -400.733814 -400.723960 -400.723016 -400.769959  33.691 -1666.700927 -1674.738690 -1683.628610 -1559.875677
50950    gdb_50951                 O=CCC(CC#N)C#C       3.01651    0.850390    0.707190   2.6871   75.60 -0.2624 -0.0394  0.2230  1520.8920  0.120962 -400.734522 -400.724706 -400.723761 -400.770575  33.640 -1667.145203 -1675.206812 -1684.096104 -1560.262223
50951    gdb_50952                 O=CCC(CC#N)C#N       3.05785    0.852060    0.712930   4.1475   70.68 -0.2790 -0.0543  0.2247  1495.6868  0.110562 -416.837799 -416.828302 -416.827357 -416.873777  31.670 -1583.348279 -1590.720882 -1599.017179 -1482.795609
50952    gdb_50953                 O=CNC(CC#C)C#C       1.90864    1.343910    0.862880   3.4703   78.08 -0.2555  0.0163  0.2719  1312.5141  0.120943 -400.699945 -400.690068 -400.689124 -400.735583  34.912 -1645.447825 -1653.471155 -1662.361075 -1538.304428
50953    gdb_50954                 O=CNC(CC#C)C#N       1.89032    1.359360    0.867290   3.8174   72.66 -0.2749 -0.0021  0.2728  1284.7395  0.110489 -416.805185 -416.795639 -416.794694 -416.840717  32.921 -1562.882701 -1570.224556 -1578.520852 -1462.050162
50954    gdb_50955                 O=CNC(CC#N)C#C       1.89600    1.356680    0.865780   5.7573   73.12 -0.2680  0.0022  0.2702  1286.9416  0.110670 -416.806202 -416.796708 -416.795764 -416.841666  32.807 -1563.520877 -1570.895363 -1579.192287 -1462.645668
50955    gdb_50956                 O=COC(CC#C)C#C       3.03732    0.903860    0.733060   3.4857   74.19 -0.2770 -0.0070  0.2700  1469.9847  0.107983 -420.570563 -420.560776 -420.559832 -420.606536  33.782 -1576.530394 -1583.721647 -1592.018571 -1476.334777
50956    gdb_50957                 O=COC(CC#C)C#N       3.04077    0.906960    0.737590   4.0251   69.62 -0.2919 -0.0258  0.2661  1446.0400  0.097521 -436.672919 -436.663480 -436.662536 -436.708811  31.796 -1492.155534 -1498.675980 -1506.379908 -1398.286462
50957    gdb_50958                 O=COC(CC#N)C#C       1.66004    1.428070    0.799740   5.6218   69.92 -0.2933 -0.0146  0.2787  1335.4159  0.097639 -436.676197 -436.666844 -436.665900 -436.711963  31.704 -1494.212508 -1500.786920 -1508.490848 -1400.264371
50958    gdb_50959                 O=COC(CC#N)C#N       1.67209    1.432000    0.803930   2.8936   64.78 -0.3143 -0.0342  0.2801  1306.3980  0.087068 -452.776619 -452.767584 -452.766639 -452.812175  29.831 -1408.624046 -1414.508825 -1421.619129 -1320.921505
50959    gdb_50960                 N=COC(CC#C)C=O       1.82104    1.306220    0.791320   2.8168   73.71 -0.2621 -0.0484  0.2137  1377.1231  0.120073 -437.849199 -437.839365 -437.838421 -437.885192  33.728 -1602.430200 -1610.479886 -1619.369806 -1495.253546
50960    gdb_50961                 N=COC(CC#N)C=O       1.81556    1.318870    0.794930   2.3596   68.93 -0.2820 -0.0625  0.2195  1350.1421  0.109768 -453.955461 -453.946008 -453.945064 -453.991252  31.650 -1520.506390 -1527.905976 -1536.202900 -1419.580353
50961    gdb_50962                 O=CCC(CC#C)C=O       2.86333    0.866060    0.726220   3.1681   75.69 -0.2505 -0.0401  0.2103  1521.6119  0.131323 -421.807111 -421.796961 -421.796017 -421.844145  34.502 -1724.623773 -1733.364346 -1742.847262 -1611.722981
50962    gdb_50963                 O=CCC(CC#N)C=O       3.80638    0.816130    0.707070   2.8001   70.89 -0.2609 -0.0550  0.2059  1503.2554  0.120765 -437.913215 -437.903533 -437.902589 -437.949050  32.542 -1642.600816 -1650.745883 -1659.635803 -1535.325015
50963    gdb_50964                 C#CCN(CC=O)C=O       1.76511    1.254600    0.803930   1.1440   73.06 -0.2578 -0.0471  0.2107  1379.9954  0.120616 -437.870987 -437.861251 -437.860307 -437.907253  33.244 -1616.102366 -1624.213548 -1633.103468 -1509.097022
50964    gdb_50965               C(C=O)N(CC#N)C=O       1.80435    1.240510    0.805350   2.9310   68.15 -0.2729 -0.0592  0.2138  1355.5597  0.110201 -453.975402 -453.966013 -453.965069 -454.011516  31.245 -1533.019547 -1540.459294 -1548.756218 -1432.296195
50965    gdb_50966                 O=CNC(CC#C)C=O       2.08826    1.301160    0.874790   2.2988   72.23 -0.2576 -0.0475  0.2100  1283.8050  0.121086 -437.880577 -437.870884 -437.869940 -437.916264  33.499 -1622.120178 -1630.258342 -1639.148262 -1514.751505
50966    gdb_50967                 O=CNC(CC#N)C=O       2.08389    1.305390    0.877910   4.6320   67.40 -0.2714 -0.0623  0.2091  1259.1035  0.110815 -453.986048 -453.976733 -453.975789 -454.021666  31.397 -1539.700008 -1547.186190 -1555.483114 -1438.665411
50967    gdb_50968                 O=COC(CC#C)C=O       3.48557    0.887860    0.743230   5.0067   69.55 -0.2703 -0.0519  0.2184  1443.6130  0.108126 -457.750232 -457.740696 -457.739752 -457.785554  32.567 -1552.598456 -1559.946586 -1568.243510 -1451.738306
50968    gdb_50969                 O=COC(CC#N)C=O       2.21230    1.157970    0.792020   5.3567   64.59 -0.2920 -0.0709  0.2211  1336.9301  0.097591 -473.853223 -473.844003 -473.843059 -473.888628  30.575 -1468.622064 -1475.279307 -1482.983235 -1374.191372
50969    gdb_50970                 N=COC(CC=O)C#C       1.95939    1.083760    0.721910   3.8520   74.61 -0.2571 -0.0352  0.2219  1490.4443  0.120021 -437.845133 -437.835102 -437.834157 -437.882023  33.749 -1599.878749 -1607.804815 -1616.694107 -1493.264970
50970    gdb_50971                 N=COC(CC=O)C#N       1.96265    1.086680    0.723710   2.1455   69.61 -0.2729 -0.0507  0.2222  1465.5785  0.109453 -453.947746 -453.938011 -453.937067 -453.984658  31.853 -1515.665158 -1522.887787 -1531.184711 -1415.442558
50971    gdb_50972                 C#CC(CC=O)CC=O       2.65534    0.822100    0.663110   2.7375   75.93 -0.2495 -0.0401  0.2095  1615.8198  0.131022 -421.805125 -421.794864 -421.793920 -421.842345  34.642 -1723.377540 -1732.048459 -1741.531375 -1610.593465
50972    gdb_50973               C(C=O)C(CC=O)C#N       2.73904    0.820880    0.668450   2.0385   70.91 -0.2668 -0.0551  0.2117  1588.1251  0.120659 -437.910150 -437.900223 -437.899279 -437.947224  32.641 -1640.677501 -1648.668828 -1657.558748 -1534.179184
50973    gdb_50974                 O=CCC(NC=O)C#C       2.07576    1.249790    0.859230   4.2706   73.30 -0.2512 -0.0252  0.2261  1308.4888  0.120811 -437.878273 -437.868392 -437.867448 -437.914658  33.800 -1620.674397 -1628.694589 -1637.584509 -1513.743726
50974    gdb_50975                 O=CCC(NC=O)C#N       1.82509    1.297880    0.837430   1.3884   68.05 -0.2720 -0.0459  0.2261  1314.6205  0.110301 -453.982606 -453.973000 -453.972055 -454.019380  31.814 -1537.540122 -1544.843699 -1553.139996 -1437.230926
50975    gdb_50976                 O=CCC(OC=O)C#C       1.92455    1.091150    0.721100   3.4396   69.91 -0.2638 -0.0418  0.2220  1467.6901  0.107744 -457.747178 -457.737321 -457.736376 -457.783995  32.762 -1550.682043 -1557.828743 -1566.125040 -1450.760020
50976    gdb_50977                 O=CCC(OC=O)C#N       1.88732    1.108310    0.724340   1.6649   65.02 -0.2802 -0.0581  0.2221  1441.3581  0.097167 -473.848515 -473.838956 -473.838012 -473.885445  30.868 -1465.667751 -1472.112269 -1479.816197 -1372.194011
50977    gdb_50978                 N=COC(CC=O)C=O       2.33116    1.008620    0.734230   2.8558   70.01 -0.2592 -0.0524  0.2068  1463.3709  0.120053 -475.023894 -475.014062 -475.013118 -475.060634  32.503 -1575.377032 -1583.427345 -1592.317265 -1468.413103
50978    gdb_50979               C(C=O)C(CC=O)C=O       2.96873    0.799270    0.668200   2.2095   71.04 -0.2623 -0.0525  0.2098  1598.9032  0.130581 -458.980830 -458.970469 -458.969525 -459.019124  33.634 -1696.958156 -1705.565697 -1715.048613 -1584.592002
50979    gdb_50980                 O=CCC(NC=O)C=O       2.28407    1.198560    0.852650   3.4809   68.86 -0.2531 -0.0543  0.1989  1295.8129  0.121281 -475.061606 -475.052179 -475.051235 -475.097218  32.104 -1599.041652 -1607.346106 -1616.236026 -1491.369892
50980    gdb_50981                 O=CCC(OC=O)C=O       2.38786    0.998350    0.733500   3.3174   65.22 -0.2689 -0.0603  0.2086  1440.3651  0.107823 -494.926204 -494.916562 -494.915618 -494.962774  31.503 -1526.346617 -1533.627603 -1541.924527 -1426.013575
50981    gdb_50982               C(C=O)N(CC=O)C=O       1.67495    1.206930    0.756160   2.2969   68.42 -0.2581 -0.0568  0.2012  1432.9057  0.120266 -475.049376 -475.039596 -475.038652 -475.086288  32.254 -1591.367217 -1599.450160 -1608.340080 -1484.511219
50982    gdb_50983                N=COC1(CC#C)CC1       2.01147    1.331960    0.924530   3.5527   79.69 -0.2586  0.0185  0.2771  1301.7531  0.144835 -401.892488 -401.883023 -401.882079 -401.927420  34.632 -1765.927670 -1775.986639 -1786.062551 -1644.970290
50983    gdb_50984                N=COC1(CC#N)CC1       2.05365    1.313830    0.921600   6.2325   74.85 -0.2766  0.0054  0.2820  1280.3686  0.134526 -417.999433 -417.990332 -417.989388 -418.034200  32.560 -1684.432449 -1693.830651 -1703.313567 -1569.748904
50984    gdb_50985                C#CCC1(CC1)CC=O       1.76431    1.405270    0.905170   2.8815   81.12 -0.2470 -0.0236  0.2234  1324.7421  0.155827 -385.851971 -385.842189 -385.841244 -385.887730  35.456 -1889.107059 -1899.856289 -1910.524569 -1762.291256
50985    gdb_50986                O=CCC1(CC#C)CN1       2.39652    1.162070    0.901430   2.4427   77.60 -0.2494 -0.0345  0.2150  1307.6973  0.144875 -401.893415 -401.883820 -401.882876 -401.929219  34.367 -1766.509371 -1776.486764 -1786.562676 -1646.099179
50986    gdb_50987                O=CCC1(CC#C)CO1       2.98723    1.011980    0.836220   2.6067   74.47 -0.2556 -0.0325  0.2231  1358.6457  0.131797 -421.775911 -421.766372 -421.765427 -421.811464  33.811 -1705.045492 -1714.169473 -1723.651761 -1591.215359
50987    gdb_50988                C1CC1(CC=O)CC#N       1.92172    1.442890    1.021700   3.6476   75.89 -0.2624 -0.0329  0.2295  1216.3470  0.145795 -401.963704 -401.954485 -401.953541 -401.998446  33.194 -1810.616351 -1820.829688 -1830.905600 -1689.539745
50988    gdb_50989                O=CCC1(CC#N)CN1       1.91442    1.637330    1.064440   5.0163   72.32 -0.2601 -0.0423  0.2178  1146.7782  0.134734 -418.000478 -417.991364 -417.990420 -418.035200  32.273 -1685.088196 -1694.478240 -1703.961156 -1570.376413
50989    gdb_50990                O=CCC1(CC#N)CO1       2.68767    1.055070    0.853230   3.9131   69.40 -0.2626 -0.0389  0.2237  1320.6543  0.121412 -437.882507 -437.873278 -437.872334 -437.918268  31.777 -1623.331270 -1631.760598 -1640.650518 -1516.009033
50990    gdb_50991                C#CCC1(CC1)NC=O       2.13742    1.365530    1.019910   3.0619   77.76 -0.2489  0.0237  0.2726  1220.7621  0.145660 -401.926211 -401.916784 -401.915840 -401.961071  34.573 -1787.089156 -1797.171971 -1807.247883 -1666.086596
50991    gdb_50992                C1CC1(CC#N)NC=O       2.09270    1.411150    1.036660   3.2992   72.85 -0.2636  0.0109  0.2745  1184.5415  0.135369 -418.034885 -418.025835 -418.024891 -418.069430  32.520 -1706.678898 -1716.109103 -1725.592019 -1591.856046
50992    gdb_50993                C#CCC1(CC1)OC=O       2.03175    1.318820    0.920170   4.0175   74.77 -0.2707  0.0004  0.2711  1282.3020  0.132600 -421.795351 -421.786073 -421.785129 -421.830034  33.631 -1717.244267 -1726.532028 -1736.014944 -1602.868202
50993    gdb_50994                C1CC1(CC#N)OC=O       2.07768    1.299360    0.917110   5.9932   69.96 -0.2883 -0.0131  0.2752  1261.0576  0.122320 -437.901570 -437.892671 -437.891727 -437.936045  31.559 -1635.293474 -1643.929880 -1652.819800 -1527.164261
50994    gdb_50995               N=COC1(CC1)C1CC1       2.27548    1.330990    0.970520   3.2568   82.17 -0.2415  0.0191  0.2606  1282.9338  0.169901 -403.109362 -403.100248 -403.099304 -403.143770  34.139 -1901.675437 -1913.731768 -1924.993672 -1767.018281
50995    gdb_50996               N=COC1(CC1)C1CN1       2.29226    1.349680    0.976590   3.8014   78.49 -0.2393  0.0112  0.2504  1252.7133  0.158858 -419.150377 -419.141416 -419.140472 -419.184722  33.086 -1778.808547 -1790.071706 -1800.740614 -1650.489232
50996    gdb_50997               N=COC1(CC1)C1OC1       3.39621    1.052770    0.895730   2.1786   74.48 -0.2519  0.0156  0.2675  1309.1310  0.145827 -439.031226 -439.022321 -439.021377 -439.065619  32.422 -1716.311161 -1726.720908 -1736.796820 -1594.759530
50997    gdb_50998               C1CC1C2(CC2)CC=O       2.85870    1.080060    0.921110   2.5425   83.05 -0.2527 -0.0271  0.2256  1344.1407  0.181224 -387.066864 -387.057515 -387.056571 -387.102103  34.742 -2023.611731 -2036.409777 -2048.264677 -1883.098661
50998    gdb_50999               O=CCC1(CC1)C1CO1       3.57823    0.994460    0.902730   2.1081   75.64 -0.2564 -0.0320  0.2243  1317.6916  0.157240 -422.993244 -422.984134 -422.983190 -423.028362  32.953 -1841.081286 -1852.251573 -1862.920481 -1713.607225
50999    gdb_51000               C1CC1(CC=O)N2CC2       3.46780    1.045360    0.934600   2.2432   79.64 -0.2298 -0.0283  0.2015  1305.5997  0.168989 -403.102093 -403.092872 -403.091928 -403.137270  33.957 -1897.114074 -1909.103261 -1920.365165 -1762.939472
51000    gdb_51001               O=CCC1(CN1)C1CC1       3.59268    0.960980    0.850470   1.2759   79.78 -0.2471 -0.0322  0.2149  1391.4112  0.169621 -403.112639 -403.103409 -403.102465 -403.147611  33.927 -1903.731784 -1915.715324 -1926.977228 -1769.428543
51001    gdb_51002               O=CCC1(CN1)C1CN1       2.52647    1.140160    0.911760   1.5921   76.20 -0.2478 -0.0393  0.2086  1309.9837  0.158531 -419.147576 -419.138575 -419.137631 -419.182216  32.951 -1777.050895 -1788.288953 -1798.957861 -1648.916694
51002    gdb_51003               O=CCC1(CN1)C1CO1       3.45206    1.112980    0.958050   2.5748   72.02 -0.2407 -0.0367  0.2040  1236.9379  0.146072 -439.038070 -439.029225 -439.028280 -439.072332  31.947 -1720.605833 -1731.053230 -1741.128515 -1598.971998
51003    gdb_51004               O=CCC1(CO1)C1CC1       3.77031    0.968420    0.861120   2.6733   75.76 -0.2481 -0.0255  0.2227  1364.2331  0.156939 -422.998842 -422.989713 -422.988769 -423.033664  33.195 -1844.594081 -1855.752446 -1866.421354 -1716.934277
51004    gdb_51005               O=CCC1(CO1)C1CN1       3.86666    0.970840    0.867330   2.0165   71.99 -0.2544 -0.0316  0.2229  1334.2418  0.145814 -439.037660 -439.028646 -439.027702 -439.072601  32.180 -1720.348554 -1730.689902 -1740.765814 -1599.140798
51005    gdb_51006               O=CCC1(CO1)C1CO1       3.60898    0.978340    0.864390   2.2571   68.57 -0.2527 -0.0311  0.2216  1321.7251  0.132843 -458.917281 -458.908353 -458.907408 -458.952125  31.512 -1657.080587 -1666.587348 -1676.069636 -1542.549526
51006    gdb_51007               C1CC1C2(CC2)NC=O       2.94334    1.190390    0.980600   3.7127   80.53 -0.2302  0.0261  0.2563  1261.0350  0.170418 -403.139497 -403.130317 -403.129373 -403.174546  34.341 -1920.585421 -1932.600336 -1943.862240 -1786.330498
51007    gdb_51008               O=CNC1(CC1)C1NC1       2.84967    1.241490    1.005120   4.5309   77.32 -0.2291  0.0312  0.2602  1219.5540  0.159934 -419.186728 -419.178058 -419.177114 -419.220551  32.674 -1801.619127 -1813.064891 -1823.733799 -1672.972252
51008    gdb_51009               O=CNC1(CC1)C1OC1       2.81933    1.257390    1.010080   2.7633   73.45 -0.2409  0.0232  0.2640  1196.1827  0.147160 -439.067431 -439.058819 -439.057875 -439.101512  31.924 -1739.030124 -1749.623731 -1759.699643 -1617.282711
51009    gdb_51010               C1CC1C2(CC2)OC=O       2.27458    1.325080    0.967190   3.9102   77.28 -0.2584  0.0011  0.2595  1262.7101  0.157657 -423.011979 -423.003052 -423.002108 -423.046098  33.152 -1852.837667 -1864.122789 -1874.791697 -1724.736724
51010    gdb_51011               O=COC1(CC1)C1CN1       2.29357    1.341600    0.972550   3.6212   73.67 -0.2463 -0.0074  0.2389  1233.2531  0.146591 -439.052486 -439.043713 -439.042769 -439.086528  32.111 -1729.652002 -1740.144580 -1750.220492 -1607.880116
51011    gdb_51012               O=COC1(CC1)C1OC1       1.98997    1.668130    1.077610   4.4488   69.55 -0.2708  0.0082  0.2790  1135.9622  0.133898 -458.941666 -458.933133 -458.932189 -458.975235  31.264 -1672.382394 -1682.137021 -1691.619937 -1557.051259
51012    gdb_51013                N=COC1(CC=O)CC1       2.24200    1.135340    0.846140   3.9614   74.88 -0.2498 -0.0275  0.2223  1369.6026  0.144684 -439.071393 -439.061869 -439.060925 -439.107147  33.545 -1741.516315 -1751.537634 -1761.613546 -1620.818724
51013    gdb_51014                C1CC1(CC=O)NC=O       2.23957    1.204660    0.935450   3.4850   73.36 -0.2454 -0.0245  0.2209  1282.8753  0.145398 -439.102359 -439.092862 -439.091917 -439.137960  33.553 -1760.947759 -1770.986020 -1781.061305 -1640.154159
51014    gdb_51015                C1CC1(CC=O)OC=O       2.30760    1.109350    0.838950   3.5031   69.99 -0.2569 -0.0336  0.2233  1353.3446  0.132426 -458.973627 -458.964280 -458.963336 -459.009190  32.565 -1692.438209 -1701.682044 -1711.164960 -1578.358327
51015    gdb_51016                C1CC1(CC=O)CC=O       1.62141    1.429710    0.859320   4.8281   76.28 -0.2525 -0.0321  0.2204  1359.4955  0.155646 -423.028576 -423.018769 -423.017824 -423.064980  34.346 -1863.252434 -1873.985347 -1884.653628 -1736.585349
51016    gdb_51017              C1C(N1)(CC=O)CC=O       2.63037    1.149280    0.924340   2.3005   72.68 -0.2401 -0.0384  0.2017  1274.8777  0.144989 -439.073367 -439.063878 -439.062934 -439.109273  33.113 -1742.755018 -1752.798299 -1762.874211 -1622.152808
51017    gdb_51018              C1C(O1)(CC=O)CC=O       2.67519    0.989420    0.800640   2.6387   69.44 -0.2575 -0.0448  0.2127  1396.8964  0.131639 -458.952987 -458.943382 -458.942438 -458.989541  32.706 -1679.486423 -1688.568361 -1698.051277 -1566.028403
51018    gdb_51019                N=COC1(CCC1)C#C       2.44404    1.279010    0.990870   3.3954   80.45 -0.2594  0.0182  0.2776  1245.8882  0.145616 -401.897246 -401.888030 -401.887085 -401.931766  33.739 -1768.913358 -1779.128577 -1789.203862 -1647.697444
51019    gdb_51020                N=COC1(CCC1)C#N       2.49234    1.277180    0.998020   3.1996   75.29 -0.2797 -0.0013  0.2784  1220.9306  0.135152 -418.002239 -417.993320 -417.992376 -418.036715  31.776 -1686.193239 -1695.705648 -1705.188564 -1571.327089
51020    gdb_51021                N=COC1(CNC1)C#C       2.15122    1.421640    1.005510   4.3462   77.15 -0.2362  0.0147  0.2509  1208.8116  0.134318 -417.931532 -417.922440 -417.921496 -417.965936  32.904 -1641.823960 -1651.227810 -1660.710726 -1526.912630
51021    gdb_51022                N=COC1(CNC1)C#N       2.19053    1.414400    1.010770   3.2460   72.06 -0.2530 -0.0050  0.2479  1184.9202  0.123824 -434.035662 -434.026869 -434.025925 -434.069993  30.959 -1558.562301 -1567.264596 -1576.154516 -1449.982536
51022    gdb_51023                N=COC1(COC1)C#C       2.29155    1.345800    0.988530   3.3661   73.18 -0.2656  0.0081  0.2737  1204.2943  0.121581 -437.811218 -437.802109 -437.801165 -437.846277  31.948 -1578.596781 -1587.101410 -1595.991330 -1470.834033
51023    gdb_51024                N=COC1(COC1)C#N       2.33435    1.342500    0.994660   1.6633   68.18 -0.2835 -0.0124  0.2711  1179.8658  0.111038 -453.914060 -453.905243 -453.904299 -453.949080  30.032 -1494.526890 -1502.325572 -1510.622496 -1393.117043
51024    gdb_51025                C#CC1(CCC1)CC=O       1.97866    1.435760    1.002700   2.4917   81.79 -0.2450 -0.0247  0.2202  1241.5313  0.156764 -385.854569 -385.845103 -385.844159 -385.889797  34.563 -1890.737328 -1901.684850 -1912.353758 -1763.588317
51025    gdb_51026              C1CC(C1)(CC=O)C#N       2.00754    1.439090    1.014050   3.6269   76.37 -0.2624 -0.0399  0.2224  1212.6390  0.146562 -401.961841 -401.952716 -401.951772 -401.996983  32.445 -1809.447302 -1819.719624 -1829.795536 -1688.621699
51026    gdb_51027                O=CCC1(CCN1)C#N       1.99517    1.595010    1.103410   4.4945   73.14 -0.2514 -0.0516  0.1998  1134.0933  0.135437 -418.000724 -417.991890 -417.990946 -418.034859  31.599 -1685.242563 -1694.808310 -1704.291226 -1570.162432
51027    gdb_51028                O=CCC1(CCO1)C#C       2.41065    1.266790    0.985200   3.6302   74.62 -0.2460 -0.0247  0.2213  1227.7628  0.132515 -421.775826 -421.766494 -421.765550 -421.811059  32.994 -1704.992154 -1714.246029 -1723.728945 -1590.961218
51028    gdb_51029                O=CCC1(CCO1)C#N       2.45710    1.249570    0.982900   5.5071   69.41 -0.2616 -0.0408  0.2208  1212.2828  0.122104 -437.879854 -437.870841 -437.869897 -437.914945  31.048 -1621.666489 -1630.231359 -1639.121279 -1513.923821
51029    gdb_51030              C1C(CN1)(CC=O)C#N       2.02420    1.464220    1.025770   3.1863   72.95 -0.2526 -0.0414  0.2112  1181.8252  0.135445 -417.998531 -417.989557 -417.988613 -418.034015  31.493 -1683.866436 -1693.344332 -1702.827248 -1569.632815
51030    gdb_51031                C#CC1(COC1)CC=O       2.01255    1.462170    1.022290   2.9125   74.27 -0.2529 -0.0344  0.2185  1187.9294  0.133026 -421.770897 -421.761649 -421.760705 -421.806217  32.660 -1701.899162 -1711.205748 -1720.688664 -1587.922820
51031    gdb_51032              C1C(CO1)(CC=O)C#N       2.03733    1.473210    1.038020   2.4837   69.14 -0.2698 -0.0510  0.2188  1156.8990  0.122745 -437.876066 -437.867165 -437.866220 -437.911136  30.603 -1619.289485 -1627.924636 -1636.813928 -1511.533639
51032    gdb_51033                C#CC1(CCC1)NC=O       2.21589    1.451690    1.148430   3.4405   78.45 -0.2489  0.0198  0.2687  1146.9819  0.146221 -401.924545 -401.915397 -401.914453 -401.958794  33.823 -1786.043726 -1796.301616 -1806.377528 -1664.657758
51033    gdb_51034              C1CC(C1)(C#N)NC=O       2.27052    1.455080    1.165620   5.3366   73.17 -0.2662  0.0028  0.2690  1117.2115  0.135939 -418.031369 -418.022566 -418.021622 -418.065430  31.774 -1704.472576 -1714.057776 -1723.540692 -1589.346010
51034    gdb_51035              C1C(CN1)(C#N)NC=O       2.12940    1.586090    1.158560   5.0078   69.83 -0.2511  0.0021  0.2533  1088.1874  0.124671 -434.066894 -434.058182 -434.057238 -434.100789  30.981 -1578.160662 -1586.913785 -1595.803705 -1469.307303
51035    gdb_51036                C#CC1(COC1)NC=O       2.10173    1.555020    1.146020   3.5052   71.10 -0.2557  0.0081  0.2638  1102.9694  0.122305 -437.840269 -437.831210 -437.830266 -437.875389  31.992 -1596.826545 -1605.362550 -1614.252470 -1489.102075
51036    gdb_51037                C#CC1(CCC1)OC=O       2.45703    1.271290    0.987280   4.1598   75.46 -0.2681  0.0034  0.2715  1224.8092  0.133361 -421.799825 -421.790790 -421.789845 -421.834101  32.757 -1720.051742 -1729.491988 -1738.974276 -1605.420281
51037    gdb_51038              C1CC(C1)(C#N)OC=O       2.50695    1.267430    0.993570   4.4325   70.42 -0.2910 -0.0162  0.2749  1201.0247  0.122865 -437.903573 -437.894827 -437.893883 -437.937828  30.816 -1636.550375 -1645.282790 -1654.172710 -1528.283109
51038    gdb_51039                C#CC1(CNC1)OC=O       2.15655    1.418180    1.003110   4.9823   72.25 -0.2432 -0.0008  0.2425  1187.2306  0.122099 -437.834092 -437.825214 -437.824270 -437.868153  31.897 -1592.950422 -1601.600006 -1610.489926 -1484.561420
51039    gdb_51040              C1C(CN1)(C#N)OC=O       2.19521    1.409010    1.007450   4.4069   67.27 -0.2605 -0.0211  0.2394  1164.5218  0.111569 -453.936930 -453.928339 -453.927395 -453.970941  29.978 -1508.878021 -1516.818520 -1525.115444 -1406.835017
51040    gdb_51041                C#CC1(COC1)OC=O       2.29983    1.339190    0.985280   3.3481   68.32 -0.2722 -0.0092  0.2630  1183.3077  0.109325 -457.713234 -457.704315 -457.703371 -457.748027  30.965 -1529.381878 -1537.117181 -1545.414105 -1428.189776
51041    gdb_51042              C1C(CO1)(C#N)OC=O       2.34251    1.333800    0.990400   2.2945   63.45 -0.2906 -0.0293  0.2613  1160.2261  0.098753 -473.814741 -473.806109 -473.805165 -473.849492  29.072 -1444.474262 -1451.500481 -1459.204409 -1349.633180
51042    gdb_51043                N=COC1(CCC1)C=O       2.60574    1.268120    1.014150   4.5751   75.34 -0.2498 -0.0379  0.2119  1219.5838  0.145844 -439.075977 -439.066992 -439.066048 -439.110145  32.506 -1744.392816 -1754.752362 -1764.828274 -1622.699996
51043    gdb_51044                N=COC1(CNC1)C=O       2.41014    1.272290    0.992790   1.8950   71.72 -0.2389 -0.0532  0.1858  1217.6764  0.134179 -455.111185 -455.101999 -455.101055 -455.146571  31.812 -1617.881982 -1627.226218 -1636.709134 -1503.330841
51044    gdb_51045                N=COC1(COC1)C=O       2.62105    1.276430    1.006640   2.8174   67.98 -0.2592 -0.0502  0.2090  1180.4146  0.122017 -474.989794 -474.981014 -474.980069 -475.024088  30.655 -1553.978975 -1562.689428 -1571.578720 -1445.480159
51045    gdb_51046              C1CC(C1)(CC=O)C=O       2.40179    1.382460    1.146590   3.6291   75.83 -0.2500 -0.0223  0.2276  1152.9937  0.156613 -423.036244 -423.026923 -423.025979 -423.070918  33.324 -1868.064173 -1879.102056 -1889.770964 -1740.311498
51046    gdb_51047                O=CCC1(CCO1)C=O       2.11352    1.392330    0.993480   4.1624   69.22 -0.2529 -0.0484  0.2045  1207.1130  0.132453 -458.955777 -458.946463 -458.945519 -458.991335  31.892 -1681.237173 -1690.501716 -1699.984632 -1567.154154
51047    gdb_51048              C1C(CO1)(CC=O)C=O       2.38155    1.422640    1.150340   2.7508   68.50 -0.2555 -0.0341  0.2213  1105.6837  0.133032 -458.953923 -458.944870 -458.943926 -458.988586  31.366 -1680.073771 -1689.502094 -1698.985010 -1565.429132
51048    gdb_51049              C1CC(C1)(C=O)NC=O       2.33585    1.456080    1.161380   4.2306   73.00 -0.2457 -0.0273  0.2184  1123.2617  0.146371 -439.105891 -439.096850 -439.095905 -439.140210  32.554 -1763.164121 -1773.488526 -1783.563811 -1641.566054
51049    gdb_51050              C1C(CO1)(C=O)NC=O       2.29856    1.509650    1.164560   3.2497   65.68 -0.2545 -0.0396  0.2149  1076.7813  0.122742 -475.021792 -475.013024 -475.012080 -475.056089  30.621 -1574.058008 -1582.775991 -1591.665911 -1465.561075
51050    gdb_51051              C1CC(C1)(C=O)OC=O       2.66268    1.258020    1.014090   5.6879   70.39 -0.2665 -0.0451  0.2214  1196.0471  0.133636 -458.979044 -458.970262 -458.969318 -459.012961  31.486 -1695.837425 -1705.435803 -1714.918719 -1580.724664
51051    gdb_51052              C1C(CN1)(C=O)OC=O       2.45594    1.343330    1.023530   5.9285   67.10 -0.2508 -0.0545  0.1963  1163.1954  0.122288 -475.012510 -475.003791 -475.002846 -475.046691  30.624 -1568.233470 -1576.982200 -1585.871493 -1459.663745
51052    gdb_51053              C1C(CO1)(C=O)OC=O       2.67904    1.265920    1.006720   3.6675   63.18 -0.2735 -0.0577  0.2158  1156.8003  0.109784 -494.892307 -494.883727 -494.882783 -494.926349  29.642 -1505.075944 -1513.023345 -1521.320269 -1403.156560
51053    gdb_51054             N=COC12C3C4C1N4C23       5.41267    1.092340    1.069230   1.3869   70.13 -0.2261  0.0084  0.2345  1122.5121  0.111902 -416.662315 -416.655197 -416.654253 -416.694537  26.912 -1473.230490 -1482.095937 -1490.392861 -1370.320896
51054    gdb_51055             N=COC12C3C4C3C1C24       5.20705    1.091770    1.072490   3.2919   74.16 -0.2361  0.0169  0.2530  1140.9275  0.123399 -400.621512 -400.614246 -400.613302 -400.653837  27.998 -1596.230411 -1605.892167 -1614.782087 -1487.008077
51055    gdb_51056           O=CCC12C3C4C(C13)N24       4.66905    1.094340    1.064450   3.0530   71.59 -0.2240 -0.0225  0.2015  1136.7666  0.122750 -400.628143 -400.620646 -400.619702 -400.661248  27.909 -1600.391423 -1609.908225 -1618.798145 -1491.658546
51056    gdb_51057             O=CCC12C3C4C1N4C23       4.64189    1.077540    1.026510   2.8097   71.72 -0.2213 -0.0290  0.1922  1157.9149  0.122855 -400.625326 -400.617887 -400.616943 -400.658321  27.761 -1598.623731 -1608.176928 -1617.066848 -1489.821828
51057    gdb_51058             O=CCC12C3C4C3C1C24       4.44819    1.086650    1.035850   2.6889   75.76 -0.2279 -0.0214  0.2065  1170.4014  0.134357 -384.583462 -384.575895 -384.574951 -384.616502  28.809 -1720.957865 -1731.319921 -1740.802837 -1605.806826
51058    gdb_51059             O=CCC12C3C4C3N1C24       5.25563    1.070930    1.034710   3.5165   71.37 -0.2241 -0.0261  0.1980  1149.5764  0.122889 -400.627260 -400.619808 -400.618864 -400.660235  27.846 -1599.837333 -1609.382372 -1618.272292 -1491.022880
51059    gdb_51060             O=CNC12C3C4C1N4C23       4.35490    1.303300    1.223740   2.5967   68.67 -0.2214  0.0113  0.2327  1009.3692  0.112687 -416.696503 -416.689431 -416.688487 -416.728800  26.829 -1494.683767 -1503.578080 -1511.875004 -1391.821237
51060    gdb_51061             O=CNC12C3C4C3C1C24       4.23234    1.301930    1.219780   3.3312   72.83 -0.2305  0.0211  0.2516  1030.9058  0.124163 -400.654492 -400.647272 -400.646328 -400.686886  27.910 -1616.925658 -1626.616280 -1635.506200 -1507.746622
51061    gdb_51062             O=COC12C3C4C1N4C23       5.48832    1.081760    1.064000   2.4623   65.16 -0.2326 -0.0112  0.2215  1101.4312  0.099610 -436.564318 -436.557364 -436.556419 -436.596393  25.944 -1424.007429 -1432.087235 -1439.790535 -1327.743156
51062    gdb_51063             O=COC12C3C4C3C1C24       5.29263    1.080000    1.066730   3.8586   69.07 -0.2434 -0.0018  0.2417  1120.3260  0.111161 -420.524086 -420.517004 -420.516059 -420.556200  27.002 -1547.365658 -1556.254323 -1564.550619 -1444.748484
51063    gdb_51064               N=COC12C3CC1CC23       4.05217    1.112360    1.050120   3.0796   78.34 -0.2511  0.0176  0.2687  1195.6592  0.148400 -401.885210 -401.877566 -401.876622 -401.917991  29.373 -1761.360660 -1772.562323 -1782.638235 -1639.053508
51064    gdb_51065               N=COC12C3CC1OC23       4.23930    1.110960    1.047860   1.5535   70.79 -0.2438  0.0105  0.2542  1161.3222  0.124060 -437.797923 -437.790478 -437.789534 -437.830604  28.021 -1570.254049 -1579.802853 -1588.692773 -1460.999084
51065    gdb_51066               O=CCC12C3CC1CC23       3.58778    1.088310    1.045830   2.5183   79.96 -0.2394 -0.0219  0.2176  1217.9086  0.159358 -385.849161 -385.841232 -385.840288 -385.882607  30.152 -1887.343759 -1899.255762 -1909.924670 -1759.076527
51066    gdb_51067               O=CCC12C3CC1CN23       3.77065    1.107550    1.067870   2.4289   76.13 -0.2390 -0.0268  0.2122  1181.8588  0.147691 -401.889114 -401.881318 -401.880374 -401.922448  29.302 -1763.810455 -1774.916737 -1784.992649 -1641.850316
51067    gdb_51068               O=CCC12C3CC1OC23       3.75576    1.081560    1.037630   2.8076   72.41 -0.2393 -0.0270  0.2123  1188.9547  0.134996 -421.761416 -421.753669 -421.752725 -421.794853  28.824 -1695.949749 -1706.198226 -1715.681142 -1580.791807
51068    gdb_51069               O=CCC12C3CN1CC23       3.85224    1.111830    1.059330   2.8471   76.07 -0.2327 -0.0235  0.2092  1180.3566  0.147640 -401.877692 -401.869864 -401.868920 -401.911056  29.373 -1756.643047 -1767.729249 -1777.805161 -1634.701733
51069    gdb_51070               O=CNC12C3CC1CC23       3.51242    1.355220    1.202180   3.3455   76.88 -0.2404  0.0209  0.2613  1070.8094  0.149156 -401.920380 -401.912801 -401.911857 -401.953004  29.322 -1783.430151 -1794.672602 -1804.748514 -1661.024481
51070    gdb_51071               O=CNC12C3CC1OC23       3.68473    1.343000    1.191260   2.6607   69.12 -0.2381  0.0115  0.2496  1036.8578  0.124849 -437.832964 -437.825611 -437.824667 -437.865456  27.934 -1592.242592 -1601.849127 -1610.739047 -1482.869028
51071    gdb_51072               O=COC12C3CC1CC23       4.11080    1.102550    1.041270   3.6284   73.30 -0.2599 -0.0010  0.2589  1175.4872  0.136151 -421.787989 -421.780510 -421.779566 -421.820641  28.384 -1712.624546 -1723.041195 -1732.524111 -1596.974009
51072    gdb_51073               O=COC12C3CC1OC23       4.29838    1.100370    1.038380   2.6513   65.84 -0.2523 -0.0093  0.2430  1141.8207  0.111769 -457.699942 -457.692663 -457.691719 -457.732467  27.051 -1521.041028 -1529.805446 -1538.102370 -1418.425736
51073    gdb_51074              N=COC12CC(C1)C2=O       3.17071    1.248550    1.041950   2.7840   72.08 -0.2534 -0.0096  0.2438  1153.1413  0.123877 -437.844841 -437.836859 -437.835914 -437.878650  29.226 -1599.695516 -1608.907348 -1617.796641 -1491.148382
51074    gdb_51075              O=CCC12CC(C1)C2=O       2.98214    1.173550    1.023810   3.4733   73.43 -0.2488 -0.0281  0.2207  1190.9720  0.134745 -421.802907 -421.794662 -421.793717 -421.836861  30.071 -1721.985725 -1731.921702 -1741.403991 -1607.152205
51075    gdb_51076              O=CCC12CC(N1)C2=O       3.03141    1.171950    1.022010   4.2859   70.32 -0.2550 -0.0277  0.2273  1176.4661  0.122691 -437.831247 -437.823046 -437.822102 -437.865139  29.618 -1591.165159 -1600.239566 -1609.129486 -1482.670108
51076    gdb_51077              O=CCC12CC(O1)C2=O       3.03502    1.203790    1.017830   4.2791   66.68 -0.2576 -0.0339  0.2237  1157.2213  0.109483 -457.710065 -457.701785 -457.700841 -457.744277  29.349 -1527.393302 -1535.529583 -1543.826507 -1425.836617
51077    gdb_51078              O=CNC12CC(C1)C2=O       3.36676    1.271320    1.075100   0.4343   70.47 -0.2547  0.0014  0.2561  1107.1465  0.124459 -437.877403 -437.869465 -437.868521 -437.910635  29.289 -1620.128464 -1629.367907 -1638.257827 -1511.219257
51078    gdb_51079              O=COC12CC(C1)C2=O       3.18634    1.240560    1.035050   4.3972   67.21 -0.2611 -0.0176  0.2436  1133.5563  0.111544 -457.746796 -457.738970 -457.738026 -457.780581  28.285 -1550.442335 -1558.863505 -1567.160429 -1448.617704
51079    gdb_51080              N=COC12CC(C1)C=C2       4.25069    1.110420    1.048210   3.4876   78.89 -0.2409 -0.0036  0.2374  1185.9497  0.148321 -401.908800 -401.901143 -401.900199 -401.941457  29.901 -1776.163597 -1787.357103 -1797.433015 -1653.778634
51080    gdb_51081              O=CCC12CC(C1)C=C2       3.82732    1.071810    1.029410   2.7147   80.28 -0.2324 -0.0209  0.2115  1218.2518  0.159116 -385.864656 -385.856706 -385.855762 -385.897976  30.773 -1897.067011 -1908.965837 -1919.634745 -1768.720713
51081    gdb_51082              O=CCC12CC(O1)C=C2       3.90998    1.137240    1.056360   3.1957   72.48 -0.2455 -0.0295  0.2159  1156.0571  0.134725 -421.783999 -421.776173 -421.775228 -421.817494  29.558 -1710.120785 -1720.319689 -1729.801977 -1594.999239
51082    gdb_51083              O=CNC12CC(C1)C=C2       3.56479    1.320050    1.181520   3.5372   77.28 -0.2278  0.0126  0.2403  1081.3375  0.148889 -401.938638 -401.930976 -401.930032 -401.971681  29.982 -1794.887211 -1806.077579 -1816.153491 -1672.744466
51083    gdb_51084              O=COC12CC(C1)C=C2       4.27760    1.103740    1.042010   4.1926   73.71 -0.2473 -0.0115  0.2359  1164.5444  0.136076 -421.811530 -421.804049 -421.803105 -421.843993  28.913 -1727.396735 -1737.812129 -1747.295045 -1611.627600
51084    gdb_51085               N=COC12CC(C1)CC2       4.05307    1.063850    1.015890   3.5986   81.05 -0.2530  0.0244  0.2775  1248.7172  0.172861 -403.140208 -403.132255 -403.131311 -403.173187  31.034 -1921.031580 -1933.816448 -1945.078352 -1785.477713
51085    gdb_51086               N=COC12CC(C1)OC2       4.21154    1.068440    1.025470   2.5275   73.81 -0.2533  0.0157  0.2691  1201.7556  0.148517 -439.053117 -439.045386 -439.044442 -439.085980  29.659 -1730.047961 -1741.194403 -1751.270315 -1607.536241
51086    gdb_51087               N=COC12CN(C1)CC2       4.22557    1.061960    1.015730   2.7239   77.23 -0.2351  0.0172  0.2523  1227.1499  0.161260 -419.165538 -419.157701 -419.156757 -419.198582  30.143 -1788.322211 -1800.290691 -1810.959599 -1659.186507
51087    gdb_51088               O=CCC12CC(C1)CC2       3.61951    1.058320    0.988340   2.7888   82.53 -0.2455 -0.0198  0.2257  1274.3167  0.183561 -387.096185 -387.087945 -387.087001 -387.129832  31.893 -2042.010922 -2055.504876 -2067.359776 -1900.498858
51088    gdb_51089               O=CCC12CC(C1)CO2       3.79276    1.075730    1.032530   3.3575   75.67 -0.2388 -0.0194  0.2194  1217.0182  0.159334 -423.016059 -423.008051 -423.007107 -423.049535  30.543 -1855.397903 -1867.259706 -1877.928614 -1726.893473
51089    gdb_51090               O=CCC12CC(C1)OC2       3.73725    1.067910    0.999430   2.8901   75.32 -0.2462 -0.0276  0.2186  1225.9452  0.159330 -423.011220 -423.003203 -423.002259 -423.044761  30.493 -1852.361387 -1864.217542 -1874.886450 -1723.897745
51090    gdb_51091               O=CCC12CC(CC1)O2       3.73860    1.093830    1.022220   3.2556   75.12 -0.2467 -0.0232  0.2235  1216.4035  0.159243 -423.019581 -423.011475 -423.010531 -423.053228  30.726 -1857.607990 -1869.408297 -1880.077205 -1729.210864
51091    gdb_51092               O=CNC12CC(C1)CC2       3.39701    1.258120    1.159510   3.4968   79.30 -0.2461  0.0295  0.2756  1135.1238  0.173366 -403.170497 -403.162532 -403.161588 -403.203502  31.199 -1940.038200 -1952.815538 -1964.077442 -1804.500648
51092    gdb_51093               O=CNC12CC(C1)OC2       3.57253    1.272240    1.103760   4.4192   72.95 -0.2389  0.0205  0.2594  1112.2488  0.149251 -439.084077 -439.076401 -439.075457 -439.118233  29.638 -1749.475639 -1760.656595 -1770.732507 -1627.775289
51093    gdb_51094               O=CNC12CN(C1)CC2       3.52138    1.260470    1.170770   3.2983   75.44 -0.2272  0.0225  0.2497  1108.4727  0.161747 -419.196442 -419.188580 -419.187635 -419.229579  30.338 -1807.714750 -1819.667541 -1830.335821 -1678.637403
51094    gdb_51095               O=COC12CC(C1)CC2       4.09147    1.053700    1.009250   4.3081   75.99 -0.2719  0.0072  0.2791  1228.5762  0.160573 -423.043319 -423.035501 -423.034557 -423.076387  30.063 -1872.503799 -1884.484828 -1895.153736 -1743.743345
51095    gdb_51096               O=COC12CC(C1)OC2       4.28148    1.051810    1.014470   2.9995   68.98 -0.2593 -0.0010  0.2583  1185.2865  0.136202 -458.955762 -458.948171 -458.947227 -458.988760  28.696 -1681.227760 -1691.573501 -1701.056417 -1565.538319
51096    gdb_51097               O=COC12CN(C1)CC2       4.27576    1.048990    1.008470   3.0230   72.38 -0.2432  0.0014  0.2446  1208.6135  0.149000 -439.068280 -439.060587 -439.059643 -439.101649  29.154 -1739.562880 -1750.733167 -1760.809079 -1617.368679
51097    gdb_51098              N=C1OC2(CC=O)CC12       4.62233    0.930610    0.851530   0.9218   72.08 -0.2580 -0.0362  0.2217  1320.3162  0.122473 -437.863198 -437.854886 -437.853941 -437.897381  30.094 -1611.214699 -1620.219453 -1629.108745 -1502.902253
51098    gdb_51099              N=COC12CC1C(=O)C2       5.27116    0.900210    0.844540   3.6807   72.94 -0.2527 -0.0221  0.2306  1332.8444  0.122855 -437.863435 -437.855207 -437.854263 -437.897187  30.096 -1611.363418 -1620.420883 -1629.310803 -1502.780516
51099    gdb_51100              O=CCC12CC(=O)C1N2       4.48690    0.904180    0.827190   1.2819   71.18 -0.2525 -0.0405  0.2120  1338.7529  0.122698 -437.866014 -437.857686 -437.856742 -437.900270  29.949 -1612.981764 -1621.976478 -1630.866398 -1504.715126
51100    gdb_51101              O=CCC12CC(=O)C1O2       4.79102    0.894300    0.824290   1.7718   67.19 -0.2547 -0.0458  0.2089  1329.0805  0.109396 -457.741713 -457.733384 -457.732440 -457.776016  29.583 -1547.252706 -1555.358240 -1563.655164 -1445.753126
51101    gdb_51102              O=CCC12CC1C(=O)C2       4.17179    0.909220    0.824250   2.9979   74.63 -0.2490 -0.0360  0.2130  1359.5866  0.134018 -421.825835 -421.817383 -421.816438 -421.860054  30.840 -1736.373251 -1746.179334 -1755.661623 -1621.706022
51102    gdb_51103              O=CCC12CC1C(=O)N2       4.87962    0.892090    0.828010   1.2671   70.60 -0.2560 -0.0373  0.2187  1338.7032  0.123003 -437.884276 -437.876000 -437.875056 -437.918362  30.040 -1624.441333 -1633.468678 -1642.358598 -1516.068019
51103    gdb_51104              O=CCC12CC1C(=O)O2       4.63739    0.930790    0.852500   2.6585   66.66 -0.2633 -0.0407  0.2226  1296.7115  0.110483 -457.766519 -457.758376 -457.757432 -457.800595  29.049 -1562.818695 -1571.040945 -1579.337869 -1461.176669
51104    gdb_51105              O=CCC12CN1C(=O)C2       4.60995    0.909160    0.833970   2.6189   70.24 -0.2581 -0.0421  0.2160  1329.9737  0.122298 -437.872518 -437.864175 -437.863231 -437.906744  30.017 -1617.063083 -1626.048384 -1634.938304 -1508.777620
51105    gdb_51106              O=CNC12CC1C(=O)C2       5.00935    0.963000    0.912570   2.8679   72.17 -0.2459 -0.0185  0.2274  1250.5302  0.123710 -437.896253 -437.888122 -437.887178 -437.929855  30.046 -1631.957009 -1641.075342 -1649.965262 -1523.279980
51106    gdb_51107              O=COC12CC1C(=O)C2       5.38062    0.891720    0.837620   2.5518   68.08 -0.2594 -0.0281  0.2313  1311.8416  0.110652 -457.765627 -457.757620 -457.756676 -457.798954  29.097 -1562.258957 -1570.566548 -1578.863472 -1460.146927
51107    gdb_51108               N=COC12CC1C1CC21       4.22350    1.058530    0.984430   3.1648   77.76 -0.2239  0.0207  0.2445  1241.3903  0.147064 -401.864661 -401.856689 -401.855745 -401.897697  30.780 -1748.465977 -1759.461817 -1769.537729 -1626.318840
51108    gdb_51109               N=COC12CC1C1NC21       4.38724    1.055160    0.988180   2.6503   74.44 -0.2229  0.0198  0.2427  1217.9912  0.135552 -417.904307 -417.896514 -417.895569 -417.937143  29.966 -1624.740028 -1634.959012 -1644.441300 -1508.844763
51109    gdb_51110               N=COC12CC1C1OC21       4.47255    1.054080    0.988960   1.5872   70.42 -0.2470  0.0135  0.2606  1198.2706  0.122829 -437.787986 -437.780284 -437.779340 -437.820799  29.206 -1564.018492 -1573.406026 -1582.295946 -1454.846359
51110    gdb_51111               N=COC12CC1N1CC21       4.47301    1.048110    0.981490   3.7424   74.41 -0.2352  0.0132  0.2483  1223.8121  0.135258 -417.901366 -417.893512 -417.892568 -417.934368  29.885 -1622.894524 -1633.075230 -1642.558146 -1507.103426
51111    gdb_51112               O=CCC12CC1C1CC21       3.93031    1.011850    0.945360   2.8933   79.55 -0.2136 -0.0180  0.1956  1284.8079  0.158007 -385.824935 -385.816659 -385.815715 -385.858725  31.611 -1872.141726 -1883.835984 -1894.504892 -1744.090357
51112    gdb_51113               O=CCC12CC1C1CN21       3.82533    1.069800    0.984810   3.2621   76.11 -0.2237 -0.0189  0.2048  1229.1391  0.146351 -401.865767 -401.857631 -401.856687 -401.899428  30.727 -1749.160002 -1760.052931 -1770.128843 -1627.405058
51113    gdb_51114               O=CCC12CC1C1NC21       3.55600    1.098050    0.979040   2.5977   76.24 -0.2143 -0.0218  0.1925  1227.0378  0.146582 -401.865842 -401.857757 -401.856812 -401.899545  30.738 -1749.207065 -1760.131997 -1770.207282 -1627.478477
51114    gdb_51115               O=CCC12CC1C1OC21       3.65336    1.086550    0.974850   2.8845   72.15 -0.2348 -0.0272  0.2076  1213.2217  0.133855 -421.750168 -421.742172 -421.741228 -421.783850  29.982 -1688.891528 -1698.983755 -1708.466671 -1573.887326
51115    gdb_51116               O=CCC12CC1N1CC21       4.13838    1.000730    0.941940   1.4229   76.07 -0.2263 -0.0242  0.2021  1267.8139  0.146325 -401.862670 -401.854522 -401.853578 -401.896421  30.667 -1747.216607 -1758.102005 -1768.177917 -1625.518139
51116    gdb_51117               O=CCC12CN1C1CC21       3.39237    1.207790    1.046930   2.6522   75.37 -0.2267 -0.0238  0.2029  1169.8559  0.146423 -401.865545 -401.857477 -401.856533 -401.899006  30.679 -1749.020695 -1759.956295 -1770.032207 -1627.140250
51117    gdb_51118               O=CCC12NC1C1CC21       3.73711    1.079020    0.998670   1.0762   75.96 -0.2137 -0.0265  0.1872  1222.4484  0.146470 -401.865611 -401.857479 -401.856534 -401.899395  30.809 -1749.062111 -1759.957550 -1770.032834 -1627.384351
51118    gdb_51119               O=CCC12NC1C1NC21       3.74244    1.078310    0.971170   3.2458   72.93 -0.2095 -0.0290  0.1805  1218.8647  0.134631 -417.896003 -417.888004 -417.887059 -417.929583  30.134 -1619.529193 -1629.618910 -1639.101199 -1504.100795
51119    gdb_51120               O=CCC12NC1C1OC21       3.83451    1.071800    0.969240   3.6710   68.85 -0.2294 -0.0341  0.1953  1202.5717  0.121938 -437.780240 -437.772338 -437.771394 -437.813789  29.350 -1559.157807 -1568.419840 -1577.309760 -1450.447520
51120    gdb_51121               O=CCC12OC1C1CC21       3.60091    1.120380    0.999540   1.8719   71.84 -0.2393 -0.0324  0.2069  1198.2095  0.133762 -421.753383 -421.745382 -421.744438 -421.787061  30.053 -1690.908969 -1700.998059 -1710.480975 -1575.902257
51121    gdb_51122               O=CCC12OC1C1NC21       3.58656    1.143370    1.012010   2.3701   68.67 -0.2307 -0.0348  0.1959  1166.5953  0.121962 -437.782615 -437.774710 -437.773765 -437.816335  29.349 -1560.648141 -1569.908291 -1578.797584 -1452.045158
51122    gdb_51123               O=CCC12OC1C1OC21       3.94697    1.081360    0.980510   3.5333   64.94 -0.2510 -0.0358  0.2153  1179.5607  0.109297 -457.665861 -457.658048 -457.657104 -457.699416  28.608 -1499.654894 -1508.084222 -1516.381146 -1397.685936
51123    gdb_51124               O=CNC12CC1C1CC21       3.85615    1.131300    1.114630   3.7020   76.80 -0.2160  0.0280  0.2440  1157.0599  0.147798 -401.896163 -401.888265 -401.887321 -401.929128  30.729 -1768.233766 -1779.276042 -1789.351954 -1646.042076
51124    gdb_51125               O=CNC12CC1C1NC21       3.29452    1.384840    1.201350   1.9402   72.60 -0.2133  0.0230  0.2363  1053.9859  0.136271 -417.937948 -417.930208 -417.929264 -417.970602  29.968 -1645.850058 -1656.102300 -1665.585216 -1529.840587
51125    gdb_51126               O=CNC12CC1C1OC21       3.33511    1.394180    1.209750   2.8624   68.55 -0.2336  0.0170  0.2506  1030.7957  0.123581 -437.822370 -437.814727 -437.813783 -437.855010  29.199 -1585.594761 -1595.019319 -1603.909239 -1476.314069
51126    gdb_51127               O=CNC12CC1N1CC21       4.01060    1.129530    1.116320   2.1345   73.21 -0.2300  0.0210  0.2510  1134.7918  0.136163 -417.934003 -417.926241 -417.925297 -417.966944  29.759 -1643.374535 -1653.612972 -1663.095888 -1527.545159
51127    gdb_51128               O=COC12CC1C1CC21       4.31391    1.045660    0.976040   3.8712   72.75 -0.2296  0.0024  0.2320  1221.8907  0.134799 -421.767596 -421.759809 -421.758865 -421.800390  29.804 -1699.827755 -1710.051131 -1719.534047 -1584.266325
51128    gdb_51129               O=COC12CC1C1NC21       4.47601    1.043230    0.979730   3.7687   69.46 -0.2287  0.0014  0.2301  1198.1329  0.123272 -437.807147 -437.799518 -437.798574 -437.839844  28.987 -1576.042192 -1585.475535 -1594.365455 -1466.797267
51129    gdb_51130               O=COC12CC1C1OC21       4.55944    1.042310    0.980420   2.7144   65.51 -0.2526 -0.0052  0.2474  1178.4257  0.110560 -457.690488 -457.682956 -457.682012 -457.723137  28.219 -1515.108558 -1523.714216 -1532.011140 -1412.571077
51130    gdb_51131               O=COC12CC1N1CC21       4.57831    1.035390    0.972430   3.5584   69.48 -0.2415 -0.0052  0.2363  1204.3504  0.123007 -437.803966 -437.796308 -437.795364 -437.836671  28.901 -1574.046086 -1583.461231 -1592.351151 -1464.806181
51131    gdb_51132                N=COC12CC1C=CC2       4.36401    1.064730    0.961080   3.3257   79.15 -0.2391  0.0097  0.2488  1243.3121  0.147986 -401.938353 -401.930370 -401.929426 -401.971265  30.582 -1794.708370 -1805.697308 -1815.773220 -1672.483422
51132    gdb_51133                O=CCC12CC1C=CC2       3.82830    1.053030    0.926680   2.6344   80.72 -0.2310 -0.0208  0.2102  1276.1295  0.159013 -385.897904 -385.889653 -385.888709 -385.931523  31.340 -1917.930430 -1929.640376 -1940.309284 -1789.771757
51133    gdb_51134                O=CCC12CC1N=CO2       4.48121    1.047630    0.948980   1.0725   68.92 -0.2508 -0.0300  0.2208  1205.3558  0.123686 -437.886433 -437.878557 -437.877613 -437.920041  28.708 -1625.794870 -1635.073218 -1643.963138 -1517.121607
51134    gdb_51135                O=CCC12CC=CC1N2       3.99768    1.059710    0.934520   3.0259   76.98 -0.2316 -0.0209  0.2107  1250.3786  0.147787 -401.941853 -401.933738 -401.932794 -401.975438  30.477 -1796.904652 -1807.810758 -1817.886670 -1675.102018
51135    gdb_51136                O=CCC12CC=CC1O2       4.15728    1.056840    0.935580   2.7570   73.16 -0.2453 -0.0268  0.2185  1236.0213  0.134632 -421.822951 -421.814865 -421.813920 -421.856587  29.986 -1734.563515 -1744.599267 -1754.081555 -1619.530448
51136    gdb_51137                O=CNC12CC1C=CC2       3.91234    1.164570    1.078880   3.4223   77.69 -0.2315  0.0138  0.2454  1153.4093  0.148672 -401.969593 -401.961620 -401.960676 -402.002768  30.559 -1814.311752 -1825.306964 -1835.382876 -1692.251838
51137    gdb_51138                O=COC12CC1C=CC2       4.40237    1.058390    0.955380   3.9156   74.15 -0.2453  0.0032  0.2484  1221.2104  0.135767 -421.841442 -421.833649 -421.832704 -421.874102  29.580 -1746.166784 -1756.386396 -1765.868684 -1630.521268
51138    gdb_51139                N=C1NC2CC12OC=O       3.16654    1.261300    0.987660   4.9172   68.58 -0.2521 -0.0049  0.2472  1150.7105  0.111405 -453.912895 -453.904773 -453.903829 -453.946365  29.617 -1493.795842 -1502.030643 -1510.327567 -1391.413356
51139    gdb_51140                N=C1OC2CC12CC=O       3.13951    1.161410    0.942700   2.9636   70.71 -0.2502 -0.0258  0.2244  1210.5062  0.122752 -437.860894 -437.852611 -437.851667 -437.894955  29.957 -1609.768918 -1618.791870 -1627.681790 -1501.379916
51140    gdb_51141                N=C1OC2CC12NC=O       3.40864    1.313950    1.053500   0.9932   68.04 -0.2496  0.0000  0.2496  1095.1043  0.112429 -453.931199 -453.923291 -453.922347 -453.964335  29.156 -1505.281767 -1513.650854 -1521.947778 -1402.689693
51141    gdb_51142                N=C1OC2CC12OC=O       3.23179    1.241120    0.984240   3.9358   64.60 -0.2813 -0.0118  0.2696  1139.5129  0.099218 -473.797546 -473.789666 -473.788721 -473.831067  28.241 -1433.684245 -1441.182350 -1448.885651 -1338.071326
51142    gdb_51143                N=COC12CC1CC2=O       3.13222    1.248810    0.985060   3.6110   72.81 -0.2475 -0.0264  0.2211  1185.0353  0.122943 -437.863542 -437.855216 -437.854272 -437.897671  30.073 -1611.430562 -1620.426531 -1629.316451 -1503.084230
51143    gdb_51144                N=COC12CC1NC2=N       3.12928    1.264360    0.997350   4.3438   73.86 -0.2464  0.0031  0.2495  1171.7413  0.124315 -434.017193 -434.009028 -434.008084 -434.050794  30.067 -1546.972837 -1556.069208 -1564.959128 -1437.934991
51144    gdb_51145                N=COC12CC1NC2=O       3.15221    1.249190    0.993170   3.9784   68.81 -0.2529 -0.0097  0.2431  1160.6488  0.112030 -453.919451 -453.911359 -453.910414 -453.953334  29.215 -1497.909791 -1506.163417 -1514.459714 -1395.786466
51145    gdb_51146                N=COC12CC1OC2=N       3.22576    1.242980    0.986500   2.8502   69.38 -0.2675  0.0001  0.2676  1162.9918  0.111540 -453.895562 -453.887518 -453.886574 -453.929199  29.197 -1482.919229 -1491.202975 -1499.499899 -1380.641537
51146    gdb_51147                N=COC12CC1OC2=O       3.29114    1.213140    0.976790   3.7673   64.41 -0.2746 -0.0186  0.2560  1157.8014  0.099446 -473.797626 -473.789710 -473.788766 -473.831361  28.172 -1433.734446 -1441.209960 -1448.913888 -1338.255814
51147    gdb_51148                O=CCC12CC1CC2=O       3.03514    1.175450    0.948180   3.6855   74.01 -0.2491 -0.0251  0.2240  1227.1672  0.134153 -421.827104 -421.818556 -421.817612 -421.861607  30.826 -1737.169560 -1746.915403 -1756.398319 -1622.680543
51148    gdb_51149                O=CCC12CC1NC2=O       3.08509    1.166800    0.949530   4.1406   69.88 -0.2486 -0.0258  0.2228  1207.4375  0.123183 -437.884160 -437.875852 -437.874908 -437.918235  30.004 -1624.368542 -1633.375807 -1642.265727 -1515.988325
51149    gdb_51150                O=CCC12CC1OC2=O       3.16474    1.157340    0.942770   3.3345   65.60 -0.2592 -0.0345  0.2247  1194.5432  0.110679 -457.763306 -457.755157 -457.754212 -457.797399  28.936 -1560.802508 -1569.020994 -1577.317290 -1459.171151
51150    gdb_51151                O=CCC12CN1CC2=O       3.06307    1.187170    0.952240   2.5146   70.52 -0.2565 -0.0379  0.2185  1205.0960  0.122394 -437.862371 -437.853984 -437.853040 -437.896819  29.926 -1610.695749 -1619.653440 -1628.543360 -1502.549593
51151    gdb_51152                O=CCC12NC1CC2=O       3.10673    1.170820    0.947930   3.8221   70.41 -0.2451 -0.0318  0.2133  1211.4999  0.122294 -437.860749 -437.852264 -437.851320 -437.895320  30.258 -1609.677929 -1618.574124 -1627.464044 -1501.608957
51152    gdb_51153                O=CCC12OC1CC2=O       3.16972    1.160910    0.941270   4.0052   66.61 -0.2545 -0.0396  0.2148  1204.8428  0.109428 -457.742756 -457.734370 -457.733426 -457.777045  29.603 -1547.907198 -1555.976964 -1564.273888 -1446.398832
51153    gdb_51154                O=CNC12CC1CC2=O       3.25810    1.293370    1.006380   1.1475   72.39 -0.2450 -0.0188  0.2262  1141.5228  0.124043 -437.898968 -437.890863 -437.889919 -437.932645  29.825 -1633.660696 -1642.795344 -1651.685264 -1525.030730
51154    gdb_51155                O=CNC12CC1NC2=O       3.17097    1.262430    1.064080   3.7142   67.85 -0.2412 -0.0030  0.2382  1112.1954  0.113033 -453.953676 -453.945785 -453.944841 -453.986820  29.079 -1519.386287 -1527.766042 -1536.062966 -1416.799233
51155    gdb_51156                O=CNC12CC1OC2=O       3.24324    1.268050    1.060510   4.0252   63.38 -0.2615 -0.0108  0.2507  1093.9819  0.100464 -473.832789 -473.825062 -473.824118 -473.865826  28.056 -1455.799545 -1463.393659 -1471.097587 -1359.882912
51156    gdb_51157                O=COC12CC1CC2=O       3.14219    1.249650    0.983850   4.9348   67.96 -0.2604 -0.0330  0.2274  1160.4569  0.110667 -457.765831 -457.757691 -457.756746 -457.799682  29.102 -1562.386968 -1570.611101 -1578.907398 -1460.603754
51157    gdb_51158                O=COC12CC1NC2=O       3.16465    1.240880    0.988710   5.2646   63.99 -0.2632 -0.0169  0.2463  1139.9574  0.099739 -473.821402 -473.813489 -473.812545 -473.855040  28.253 -1448.654100 -1456.131497 -1463.835425 -1353.114599
51158    gdb_51159                O=COC12CC1OC2=O       3.31087    1.203580    0.970690   4.1511   59.68 -0.2911 -0.0290  0.2621  1137.7466  0.087198 -493.699088 -493.691378 -493.690434 -493.732453  27.187 -1384.171902 -1390.888131 -1397.999063 -1295.198656
51159    gdb_51160                N=COC12CC1CC=C2       4.35695    1.051760    0.954500   3.5008   79.85 -0.2429  0.0051  0.2480  1259.4920  0.147985 -401.938139 -401.930127 -401.929182 -401.971137  30.599 -1794.574084 -1805.544823 -1815.620108 -1672.403101
51160    gdb_51161                O=CCC12CC1CC=C2       3.81230    1.044920    0.922960   2.9227   81.29 -0.2353 -0.0213  0.2141  1290.3724  0.159030 -385.898024 -385.889742 -385.888798 -385.931748  31.375 -1918.005731 -1929.696224 -1940.365132 -1789.912947
51161    gdb_51162                O=CCC12CC1OC=N2       4.50182    1.031220    0.937160   2.7809   68.72 -0.2446 -0.0220  0.2226  1215.6975  0.123797 -437.886127 -437.878284 -437.877340 -437.919611  28.682 -1625.602853 -1634.901908 -1643.791828 -1516.851778
51162    gdb_51163                O=CCC12CN1CC=C2       3.92015    1.066370    0.942430   2.5768   77.71 -0.2298 -0.0264  0.2034  1253.4137  0.147202 -401.934939 -401.926802 -401.925858 -401.968640  30.473 -1792.566055 -1803.458356 -1813.534268 -1670.836211
51163    gdb_51164                O=CCC12NC1CC=C2       4.31283    1.022470    0.925200   2.9722   77.54 -0.2361 -0.0255  0.2106  1271.2394  0.147495 -401.936754 -401.928570 -401.927626 -401.970552  30.625 -1793.704984 -1804.567792 -1814.643704 -1672.036009
51164    gdb_51165                O=CCC12OC1CC=C2       4.13841    1.053090    0.931900   3.1911   73.72 -0.2485 -0.0294  0.2191  1248.0815  0.134610 -421.823291 -421.815191 -421.814246 -421.856989  30.001 -1734.776868 -1744.803835 -1754.286123 -1619.782707
51165    gdb_51166                O=CNC12CC1CC=C2       4.01386    1.133580    1.056130   3.6170   78.44 -0.2365  0.0109  0.2474  1177.4668  0.148743 -401.969616 -401.961649 -401.960705 -402.002716  30.554 -1814.326184 -1825.325162 -1835.401074 -1692.219208
51166    gdb_51167                O=COC12CC1CC=C2       4.39602    1.045040    0.948620   4.2394   74.71 -0.2497 -0.0042  0.2455  1237.3931  0.135758 -421.841240 -421.833417 -421.832472 -421.873991  29.603 -1746.040027 -1756.240814 -1765.723102 -1630.451615
51167    gdb_51168                 N=COC12CC1CCC2       4.12340    1.015370    0.929860   3.4451   81.10 -0.2552  0.0254  0.2806  1318.7865  0.172185 -403.149134 -403.140794 -403.139850 -403.182400  32.042 -1926.632725 -1939.174747 -1950.436651 -1791.258953
51168    gdb_51169                 N=COC12CC1COC2       4.32508    1.022570    0.939250   2.3786   74.17 -0.2624  0.0172  0.2796  1267.3824  0.148122 -439.065584 -439.057461 -439.056517 -439.098775  30.403 -1737.871115 -1748.771574 -1758.847486 -1615.565219
51169    gdb_51170                 N=COC12CC1OCC2       4.36060    1.014570    0.932270   3.4440   73.63 -0.2390  0.0186  0.2576  1273.1584  0.147854 -439.061546 -439.053372 -439.052428 -439.094789  30.648 -1735.337234 -1746.205690 -1756.281602 -1613.063968
51170    gdb_51171                 O=CCC12CC1CCC2       3.65985    0.998860    0.894460   2.8225   82.65 -0.2413 -0.0182  0.2231  1355.3913  0.183047 -387.107894 -387.099258 -387.098314 -387.141902  32.858 -2049.358425 -2062.603885 -2074.458785 -1908.072891
51171    gdb_51172                 O=CCC12CC1CCO2       4.02574    1.011410    0.919150   3.5982   75.53 -0.2328 -0.0173  0.2155  1300.0372  0.158765 -423.025667 -423.017178 -423.016234 -423.059721  31.511 -1861.427010 -1872.986981 -1883.655889 -1733.285280
51172    gdb_51173                 O=CCC12CC1COC2       3.80199    1.010090    0.905810   2.8710   75.75 -0.2491 -0.0256  0.2234  1302.2432  0.159083 -423.026237 -423.017834 -423.016890 -423.060155  31.176 -1861.784690 -1873.398627 -1884.067535 -1733.557618
51173    gdb_51174                 O=CCC12CC1OCC2       3.84542    0.998060    0.897020   1.6346   75.32 -0.2317 -0.0235  0.2082  1308.6132  0.158872 -423.021875 -423.013422 -423.012478 -423.055861  31.412 -1859.047496 -1870.630057 -1881.298965 -1730.863095
51174    gdb_51175                 O=CCC12CC1OCO2       4.25962    1.008480    0.921140   1.9340   68.18 -0.2358 -0.0249  0.2109  1254.9088  0.134494 -458.941990 -458.933703 -458.932759 -458.975999  30.054 -1672.585706 -1682.494701 -1691.977617 -1557.530676
51175    gdb_51176                 O=CCC12CCCC1N2       3.79816    1.009200    0.902950   3.3404   79.02 -0.2372 -0.0180  0.2192  1327.7973  0.171761 -403.152944 -403.144433 -403.143489 -403.186935  32.010 -1929.023534 -1941.458253 -1952.720157 -1794.104707
51176    gdb_51177                 O=CCC12CCCC1O2       3.96118    1.010220    0.907400   3.0143   75.42 -0.2488 -0.0246  0.2243  1309.1958  0.158764 -423.038090 -423.029617 -423.028673 -423.072096  31.456 -1869.222554 -1880.792565 -1891.461473 -1741.050703
51177    gdb_51178                 O=CCC12CN1CCC2       3.74961    1.017370    0.910280   2.6752   79.01 -0.2389 -0.0224  0.2165  1320.8285  0.171328 -403.145482 -403.136992 -403.136047 -403.179422  31.983 -1924.341062 -1936.788958 -1948.050235 -1789.390232
51178    gdb_51179                 O=CCC12COCC1N2       3.96080    1.020480    0.915680   2.6756   72.11 -0.2463 -0.0261  0.2202  1273.9154  0.147933 -439.070820 -439.062584 -439.061640 -439.104695  30.218 -1741.156752 -1751.986303 -1762.062215 -1619.280072
51179    gdb_51180                 O=CCC12COCC1O2       4.09123    1.019350    0.913060   2.9848   68.73 -0.2572 -0.0329  0.2243  1262.1858  0.134580 -458.950536 -458.942256 -458.941312 -458.984556  29.809 -1677.948398 -1687.861786 -1697.344702 -1562.900271
51180    gdb_51181                 O=CNC12CC1CCC2       3.65778    1.119120    1.045330   3.6379   79.47 -0.2422  0.0320  0.2741  1222.4876  0.172790 -403.179474 -403.171116 -403.170171 -403.213065  32.065 -1945.671348 -1958.202075 -1969.463352 -1810.501517
51181    gdb_51182                 O=CNC12CC1COC2       3.80095    1.133360    1.061990   4.0215   72.59 -0.2510  0.0239  0.2750  1169.3342  0.148724 -439.096979 -439.088826 -439.087881 -439.130735  30.423 -1757.571760 -1768.453394 -1778.528678 -1635.620406
51182    gdb_51183                 O=CNC12CC1OCC2       3.84472    1.119190    1.051060   2.5971   72.07 -0.2316  0.0251  0.2567  1175.6495  0.148523 -439.093035 -439.084853 -439.083909 -439.126672  30.648 -1755.096865 -1765.960301 -1776.036213 -1633.070837
51183    gdb_51184                 O=COC12CC1CCC2       4.16330    1.008300    0.923790   4.1696   76.05 -0.2671  0.0069  0.2741  1296.8536  0.159947 -423.052338 -423.044185 -423.043241 -423.085348  31.055 -1878.163302 -1889.934116 -1900.603024 -1749.366453
51184    gdb_51185                 O=COC12CC1COC2       4.36655    1.015330    0.932990   2.9347   69.26 -0.2690 -0.0020  0.2670  1245.4913  0.135884 -458.968321 -458.960382 -458.959438 -459.001273  29.411 -1689.108646 -1699.236014 -1708.718930 -1573.390339
51185    gdb_51186                 O=COC12CC1OCC2       4.39840    1.007670    0.926060   3.4228   68.68 -0.2455 -0.0004  0.2451  1251.2498  0.135609 -458.964330 -458.956335 -458.955391 -458.997354  29.663 -1686.604257 -1696.696485 -1706.179401 -1570.931131
51186    gdb_51187             N=COC12CC3C(C1)C23       4.58534    1.099870    1.046050   3.2780   77.58 -0.2483  0.0196  0.2678  1181.7228  0.148055 -401.890877 -401.883172 -401.882228 -401.924056  29.558 -1764.916753 -1776.080138 -1786.156050 -1642.859350
51187    gdb_51188               N=COC12CC3C1N3C2       4.75346    1.092260    1.040850   2.7103   73.83 -0.2411  0.0115  0.2526  1165.9959  0.136271 -417.927347 -417.919697 -417.918753 -417.961300  28.654 -1639.197835 -1649.506553 -1658.989469 -1524.003498
51188    gdb_51189             O=CCC12CC3C(C1)C23       4.16459    1.074100    1.016720   2.8318   79.12 -0.2456 -0.0223  0.2233  1211.0387  0.159033 -385.847847 -385.839942 -385.838998 -385.881262  30.348 -1886.519212 -1898.446276 -1909.115184 -1758.232527
51189    gdb_51190             O=CCC12CC3C(C1)N23       4.24261    1.092130    1.029100   2.4737   75.37 -0.2515 -0.0298  0.2217  1181.9064  0.147596 -401.899231 -401.891433 -401.890488 -401.932660  29.371 -1770.158963 -1781.263990 -1791.339275 -1648.258438
51190    gdb_51191             O=CCC12CC3C(O1)C23       4.39853    1.098430    1.044850   3.3402   71.72 -0.2414 -0.0258  0.2156  1159.3582  0.134623 -421.764413 -421.756700 -421.755755 -421.797690  29.084 -1697.830394 -1708.100206 -1717.582494 -1582.572050
51191    gdb_51192               O=CCC12CC3C1N3C2       4.30325    1.069360    1.015070   1.2737   75.28 -0.2423 -0.0295  0.2128  1192.2767  0.147391 -401.885271 -401.877478 -401.876533 -401.918673  29.414 -1761.398938 -1772.507102 -1782.582387 -1639.481469
51192    gdb_51193             O=CNC12CC3C(C1)C23       3.94005    1.256810    1.164680   3.6384   76.46 -0.2410  0.0270  0.2680  1089.6782  0.148780 -401.920828 -401.913238 -401.912294 -401.953921  29.584 -1783.711275 -1794.946824 -1805.022736 -1661.599906
51193    gdb_51194               O=CNC12CC3C1N3C2       3.69804    1.376030    1.201270   4.5369   72.33 -0.2404  0.0143  0.2547  1039.3511  0.137171 -417.960409 -417.952976 -417.952032 -417.992819  28.649 -1659.944538 -1670.389425 -1679.872341 -1543.781954
51194    gdb_51195             O=COC12CC3C(C1)C23       4.61597    1.093350    1.038510   4.0620   72.47 -0.2634  0.0011  0.2645  1160.6846  0.135759 -421.793536 -421.785974 -421.785030 -421.826983  28.586 -1716.105338 -1726.469904 -1735.952820 -1600.953672
51195    gdb_51196               O=COC12CC3C1N3C2       4.78088    1.085230    1.019680   2.9029   69.17 -0.2537 -0.0031  0.2505  1151.5763  0.124165 -437.829584 -437.822228 -437.821284 -437.862252  27.659 -1590.121611 -1599.726264 -1608.616184 -1480.858489
51196    gdb_51197               N=COC12CC3C1CC23       3.82517    1.195610    1.065920   3.3937   78.91 -0.2594  0.0202  0.2796  1164.0153  0.147913 -401.868826 -401.861186 -401.860242 -401.901760  29.250 -1751.079552 -1762.283725 -1772.359637 -1628.868409
51197    gdb_51198               N=COC12CC3C1NC23       3.74323    1.291850    1.084420   4.0989   75.21 -0.2407  0.0214  0.2621  1113.7303  0.136750 -417.902747 -417.895327 -417.894383 -417.935216  28.494 -1623.761114 -1634.214159 -1643.697075 -1507.635553
51198    gdb_51199               N=COC12CC3C1OC23       3.92114    1.190690    1.060910   3.7613   71.17 -0.2432  0.0135  0.2567  1133.5379  0.123376 -437.777518 -437.770033 -437.769089 -437.810587  28.078 -1557.449728 -1566.973432 -1575.863352 -1448.438237
51199    gdb_51200               N=COC12CN3C1CC23       3.99020    1.173980    1.055640   2.1183   75.31 -0.2572  0.0140  0.2712  1154.3921  0.136091 -417.902059 -417.894468 -417.893524 -417.935153  28.540 -1623.329387 -1633.675128 -1643.158044 -1507.596020
51200    gdb_51201               O=CCC12CC3C1CC23       3.74513    1.120330    1.012200   2.7171   80.72 -0.2478 -0.0216  0.2262  1212.3116  0.158717 -385.824371 -385.816505 -385.815561 -385.857640  30.085 -1871.787811 -1883.739347 -1894.408255 -1743.409510
51201    gdb_51202               O=CCC12CC3C1CN23       3.84691    1.148310    1.042950   3.2987   76.99 -0.2364 -0.0236  0.2128  1172.0153  0.146929 -401.857239 -401.849454 -401.848510 -401.890485  29.426 -1743.808605 -1754.921790 -1764.997702 -1621.793245
51202    gdb_51203               O=CCC12CC3C1OC23       3.85083    1.110740    0.999640   1.9467   72.96 -0.2413 -0.0268  0.2145  1184.6457  0.134343 -421.737152 -421.729441 -421.728497 -421.770361  28.895 -1680.723871 -1690.994938 -1700.477854 -1565.422857
51203    gdb_51204               O=CCC12CN3C1CC23       3.55335    1.158250    1.050790   1.9738   77.00 -0.2364 -0.0280  0.2083  1173.5662  0.146910 -401.854892 -401.847064 -401.846120 -401.888419  29.411 -1742.335842 -1753.422043 -1763.497955 -1620.496812
51204    gdb_51205               O=CCC12NC3C1NC23       3.89437    1.123150    1.018700   3.4026   73.34 -0.2350 -0.0278  0.2072  1172.5181  0.135728 -417.893033 -417.885380 -417.884436 -417.926192  28.746 -1617.665491 -1627.972327 -1637.455243 -1501.972912
51205    gdb_51206               O=CCC12NC3C1OC23       3.95915    1.113500    1.010610   1.8852   69.30 -0.2478 -0.0338  0.2140  1161.1532  0.122634 -437.769380 -437.761767 -437.760823 -437.802559  28.286 -1552.343059 -1561.786442 -1570.676362 -1443.400594
51206    gdb_51207               O=CCC12OC3C1CC23       3.67715    1.157450    1.048670   2.9019   72.57 -0.2400 -0.0264  0.2136  1160.1804  0.134199 -421.739909 -421.732137 -421.731193 -421.773340  29.057 -1682.453913 -1692.686702 -1702.169618 -1567.292206
51207    gdb_51208               O=CCC12OC3C1NC23       3.75351    1.150330    1.039980   3.3975   69.08 -0.2455 -0.0278  0.2177  1147.2188  0.122540 -437.771331 -437.763645 -437.762701 -437.804797  28.405 -1553.567329 -1562.964904 -1571.854824 -1444.804960
51208    gdb_51209               O=CCC12OC3C1OC23       3.78796    1.145220    1.036730   2.3574   65.30 -0.2513 -0.0336  0.2177  1133.3697  0.109405 -457.646993 -457.639350 -457.638406 -457.680565  27.921 -1487.815054 -1496.351059 -1504.647983 -1385.856764
51209    gdb_51210               O=CNC12CC3C1CC23       3.29873    1.367280    1.265940   3.3759   77.11 -0.2497  0.0245  0.2742  1054.7379  0.148476 -401.898545 -401.890948 -401.890003 -401.931328  29.332 -1769.728492 -1780.959648 -1791.034933 -1647.422596
51210    gdb_51211               O=CNC12CC3C1OC23       3.85051    1.293710    1.114920   1.8562   70.05 -0.2429  0.0165  0.2594  1070.7737  0.124059 -437.809692 -437.802248 -437.801304 -437.843315  28.115 -1577.639202 -1587.188634 -1596.078554 -1468.975351
51211    gdb_51212               O=CNC12CN3C1CC23       3.36850    1.358080    1.273240   3.7631   73.34 -0.2416  0.0176  0.2592  1036.6531  0.136641 -417.930762 -417.923225 -417.922281 -417.963819  28.624 -1641.340778 -1651.720405 -1661.203321 -1525.584193
51212    gdb_51213               O=COC12CC3C1CC23       3.79833    1.198380    1.067290   4.0653   73.77 -0.2771  0.0022  0.2793  1137.6745  0.135657 -421.771456 -421.763994 -421.763050 -421.804236  28.279 -1702.249939 -1712.677256 -1722.160172 -1586.679724
51213    gdb_51214               O=COC12CC3C1NC23       3.76904    1.280590    1.078570   5.1283   70.11 -0.2467  0.0027  0.2495  1094.0659  0.124319 -437.804811 -437.797478 -437.796534 -437.837602  27.584 -1574.576331 -1584.195416 -1593.085336 -1465.390392
51214    gdb_51215               O=COC12CC3C1OC23       3.80253    1.286150    1.079620   4.0778   65.85 -0.2551 -0.0063  0.2488  1076.7882  0.111371 -457.681976 -457.674748 -457.673803 -457.714344  27.088 -1509.767201 -1518.563622 -1526.859919 -1407.053391
51215    gdb_51216               O=COC12CN3C1CC23       3.94876    1.178260    1.058160   2.4208   70.17 -0.2614 -0.0038  0.2576  1126.9830  0.123886 -437.804250 -437.796854 -437.795910 -437.837109  27.555 -1574.224298 -1583.803851 -1592.693771 -1465.081030
51216    gdb_51217               N=COC12CC3CC1C23       4.53384    1.068780    1.027180   3.3099   77.96 -0.2510  0.0212  0.2722  1208.3226  0.148226 -401.887760 -401.880158 -401.879214 -401.920352  29.453 -1762.960808 -1774.188826 -1784.264738 -1640.535057
51217    gdb_51218               N=COC12CC3OC1C23       4.69154    1.069320    1.033860   1.7157   70.29 -0.2350  0.0142  0.2492  1166.4855  0.123833 -437.798683 -437.791281 -437.790337 -437.831224  28.104 -1570.730956 -1580.306743 -1589.196663 -1461.388140
51218    gdb_51219               N=COC12CN3CC1C23       4.75145    1.065090    1.024300   2.9621   74.24 -0.2329  0.0135  0.2465  1188.9651  0.136505 -417.913112 -417.905620 -417.904676 -417.945691  28.593 -1630.265244 -1640.673109 -1650.156025 -1514.208710
51219    gdb_51220               O=CCC12CC3CC1C23       4.09223    1.018690    0.997190   2.9046   79.71 -0.2388 -0.0199  0.2188  1250.9371  0.159165 -385.848587 -385.840698 -385.839754 -385.881842  30.257 -1886.983569 -1898.920673 -1909.589581 -1758.596483
51220    gdb_51221               O=CCC12CC3CC1N23       4.74372    1.041680    0.974240   3.0846   75.83 -0.2399 -0.0232  0.2166  1225.3127  0.147744 -401.900154 -401.892367 -401.891423 -401.933324  29.341 -1770.738154 -1781.850084 -1791.925996 -1648.675103
51221    gdb_51222               O=CCC12CC3CN1C23       4.11658    1.054380    1.033950   3.2739   75.95 -0.2364 -0.0212  0.2152  1204.9133  0.147544 -401.888834 -401.881077 -401.880133 -401.921994  29.372 -1763.634752 -1774.765507 -1784.841419 -1641.565427
51222    gdb_51223               O=CCC12CC3OC1C23       4.25256    1.017350    0.998810   2.6590   72.03 -0.2382 -0.0260  0.2122  1210.9837  0.134799 -421.760424 -421.752735 -421.751791 -421.793600  28.916 -1695.327260 -1705.612133 -1715.095049 -1580.005539
51223    gdb_51224               O=CCC12CN3CC1C23       4.25277    1.017150    0.995500   2.3886   75.94 -0.2316 -0.0265  0.2051  1230.6392  0.147469 -401.874780 -401.867000 -401.866056 -401.908029  29.406 -1754.815741 -1765.932063 -1776.007975 -1632.802263
51224    gdb_51225               O=CCC12OC3CC1C23       4.13821    1.065520    1.040730   3.1271   72.02 -0.2350 -0.0232  0.2118  1185.3948  0.134659 -421.764386 -421.756616 -421.755671 -421.797863  29.033 -1697.813451 -1708.047495 -1717.529784 -1582.680609
51225    gdb_51226               O=CNC12CC3CC1C23       3.65185    1.281940    1.172470   3.5558   76.63 -0.2368  0.0267  0.2635  1094.1920  0.149012 -401.919874 -401.912334 -401.911390 -401.952509  29.357 -1783.112632 -1794.379556 -1804.455468 -1660.713864
51226    gdb_51227               O=CNC12CC3OC1C23       4.30589    1.221160    1.140200   2.2986   68.67 -0.2323  0.0169  0.2492  1067.9691  0.124561 -437.832641 -437.825282 -437.824338 -437.865150  28.073 -1592.039906 -1601.642676 -1610.532596 -1482.677010
51227    gdb_51228               O=CNC12CN3CC1C23       3.81056    1.279990    1.168250   2.8488   72.83 -0.2295  0.0188  0.2482  1073.7552  0.137326 -417.946118 -417.938708 -417.937763 -417.978647  28.485 -1650.976807 -1661.436127 -1670.918415 -1534.888897
51228    gdb_51229               O=COC12CC3CC1C23       4.55426    1.065990    1.020630   4.0157   72.88 -0.2609  0.0022  0.2631  1185.4594  0.135990 -421.790626 -421.783207 -421.782263 -421.822995  28.465 -1714.279287 -1724.733587 -1734.216503 -1598.451166
51229    gdb_51230               O=COC12CC3OC1C23       4.71359    1.066710    1.026310   2.9300   65.36 -0.2453 -0.0054  0.2399  1144.1134  0.111586 -457.701041 -457.693832 -457.692888 -457.733319  27.116 -1521.730660 -1530.539004 -1538.835928 -1418.960374
51230    gdb_51231               O=COC12CN3CC1C23       4.77612    1.061810    1.017180   2.8326   69.23 -0.2410 -0.0059  0.2350  1166.3861  0.124264 -437.815562 -437.808253 -437.807309 -437.847912  27.609 -1581.322680 -1590.956826 -1599.846746 -1471.860010
51231    gdb_51232                 N=COC12CCC1CC2       3.35054    1.133120    0.989200   3.3984   81.08 -0.2506  0.0234  0.2740  1265.0516  0.170812 -403.121377 -403.112552 -403.111607 -403.156838  32.340 -1909.214958 -1921.452638 -1932.713915 -1775.218568
51232    gdb_51233                 N=COC12CCC1OC2       3.54303    1.128180    0.987950   3.0665   74.00 -0.2537  0.0121  0.2658  1224.5932  0.147053 -439.040558 -439.032119 -439.031175 -439.074846  30.617 -1722.167075 -1732.869241 -1742.945153 -1600.549556
51233    gdb_51234                 O=CCC12CCC1CC2       3.15797    1.125970    0.973880   2.7277   82.66 -0.2413 -0.0208  0.2205  1279.0734  0.182008 -387.076148 -387.067216 -387.066271 -387.111457  32.979 -2029.437525 -2042.497242 -2054.351514 -1888.968380
51234    gdb_51235                 O=CCC12CCC1CO2       3.33930    1.134920    0.985360   3.4437   75.69 -0.2440 -0.0230  0.2209  1236.8334  0.158138 -423.002420 -422.993804 -422.992860 -423.037002  31.425 -1846.839308 -1858.319585 -1868.988493 -1719.028903
51235    gdb_51236                 O=CCC12CCC1OC2       3.33888    1.107280    0.963760   1.0190   75.51 -0.2479 -0.0294  0.2185  1246.4618  0.158216 -422.997877 -422.989274 -422.988330 -423.032458  31.285 -1843.988535 -1855.476970 -1866.145878 -1716.177502
51236    gdb_51237                 O=CCC12CNC1CO2       3.42013    1.139240    0.986700   3.2816   72.45 -0.2311 -0.0269  0.2042  1212.2967  0.146826 -439.039037 -439.030573 -439.029629 -439.073422  30.775 -1721.212634 -1731.899112 -1741.975024 -1599.655983
51237    gdb_51238                 O=CCC12COC1CN2       3.40844    1.129270    0.981390   2.1748   72.25 -0.2341 -0.0295  0.2045  1214.9627  0.146992 -439.039240 -439.030811 -439.029867 -439.073637  30.567 -1721.340018 -1732.048459 -1742.124371 -1599.790897
51238    gdb_51239                 O=CCC12COC1CO2       3.49353    1.133590    0.986060   2.6306   68.67 -0.2525 -0.0328  0.2197  1195.9371  0.134261 -458.920834 -458.912521 -458.911577 -458.955232  29.734 -1659.310126 -1669.202805 -1678.685721 -1544.499197
51239    gdb_51240                 O=CNC12CCC1CC2       3.07208    1.263180    1.122420   3.6101   79.36 -0.2413  0.0302  0.2715  1166.6926  0.171587 -403.149991 -403.141333 -403.140389 -403.184477  32.356 -1927.170500 -1939.512975 -1950.774879 -1792.562290
51240    gdb_51241                 O=CNC12CCC1OC2       3.22683    1.260990    1.117760   2.8967   72.30 -0.2469  0.0198  0.2667  1126.8373  0.147683 -439.071167 -439.062786 -439.061842 -439.105405  30.683 -1741.374498 -1752.113060 -1762.188972 -1619.725603
51241    gdb_51242                 O=COC12CCC1CC2       3.36446    1.126750    0.982740   4.1393   75.94 -0.2678  0.0056  0.2734  1243.7596  0.158557 -423.024389 -423.015731 -423.014786 -423.059769  31.361 -1860.625053 -1872.078975 -1882.747256 -1733.315400
51242    gdb_51243                 O=COC12CCC1OC2       3.55829    1.121890    0.981490   3.1032   68.99 -0.2622 -0.0063  0.2559  1203.2408  0.134778 -458.943091 -458.934811 -458.933867 -458.977418  29.637 -1673.276594 -1683.189981 -1692.672897 -1558.421112
51243    gdb_51244               N=C1OCC(CC=O)=C1       4.64515    0.863320    0.793210   1.9795   76.89 -0.2489 -0.0559  0.1930  1400.5590  0.123824 -437.917651 -437.909262 -437.908318 -437.952611  29.567 -1645.384446 -1654.340882 -1663.230802 -1537.559575
51244    gdb_51245               N=C1OCC(NC=O)=C1       3.78882    1.066130    0.836400   6.1874   75.08 -0.2344 -0.0400  0.1944  1284.4498  0.113847 -453.993982 -453.986144 -453.985200 -454.026894  28.660 -1544.678664 -1553.091678 -1561.388602 -1441.946029
51245    gdb_51246      [NH2+]=CNC1=CC(=O)N[CH-]1       5.25174    0.825020    0.713330  11.5814  105.83 -0.1216 -0.0476  0.0740  1495.1554  0.123910 -434.057513 -434.048571 -434.047627 -434.091047  33.724 -1572.274000 -1580.882796 -1589.772716 -1463.194111
51246    gdb_51247      [NH2+]=CNC1=CC(=O)O[CH-]1       6.55636    0.795740    0.726910  14.1106   98.54 -0.1330 -0.0621  0.0709  1468.6661  0.111443 -453.928733 -453.920180 -453.919236 -453.961926  32.183 -1503.734330 -1511.698674 -1519.995598 -1401.178024
51247    gdb_51248               C1CC(=O)C=C1CC=O       4.14217    0.869660    0.792290   2.2305   78.63 -0.2410 -0.0622  0.1788  1415.5765  0.134844 -421.877834 -421.869112 -421.868168 -421.913358  30.619 -1769.003092 -1778.639748 -1788.122664 -1655.154761
51248    gdb_51249             C1C(=CC(=O)N1)CC=O       4.56275    0.860990    0.790030   2.4883   74.03 -0.2480 -0.0534  0.1946  1396.2065  0.123708 -437.942780 -437.934073 -437.933129 -437.978230  30.243 -1661.153120 -1669.910008 -1678.799928 -1553.635728
51249    gdb_51250               C1CC(=O)C=C1NC=O       4.88102    0.935250    0.792440   3.8304   78.80 -0.2324 -0.0498  0.1826  1351.0367  0.125251 -437.958893 -437.950802 -437.949858 -437.992280  29.459 -1671.264172 -1680.407606 -1689.297526 -1562.452229
51250    gdb_51251             C1C(=CC(=O)N1)NC=O       3.69691    1.063780    0.830760   7.1202   72.30 -0.2417 -0.0379  0.2038  1285.6120  0.113836 -454.019102 -454.010999 -454.010055 -454.052341  29.279 -1560.441691 -1568.688414 -1576.985338 -1457.914250
51251    gdb_51252                O=CCC1=CC2CC1C2       3.86165    1.027300    0.967880   2.5608   82.39 -0.2252 -0.0291  0.1961  1273.7212  0.159794 -385.868041 -385.860112 -385.859168 -385.901781  30.177 -1899.191129 -1911.103132 -1921.772040 -1771.108384
51252    gdb_51253                O=CCC1=CC2CC1O2       4.30816    0.958670    0.932590   1.1612   74.22 -0.2347 -0.0332  0.2014  1276.1775  0.135298 -421.782010 -421.774198 -421.773253 -421.815684  29.014 -1708.872669 -1719.080358 -1728.562647 -1593.863447
51253    gdb_51254                O=CNC1=CC2CC1C2       4.26885    1.095530    1.005340   3.6142   80.78 -0.2012 -0.0054  0.1958  1210.4647  0.149767 -401.943768 -401.936323 -401.935379 -401.976008  29.316 -1798.106332 -1809.432869 -1819.508781 -1675.459698
51254    gdb_51255                O=CNC1=CC2CC1O2       4.46735    1.094220    1.005450   3.3554   72.70 -0.2150 -0.0173  0.1977  1172.6311  0.125386 -437.859046 -437.851752 -437.850808 -437.891238  28.066 -1608.609281 -1618.252840 -1627.142760 -1499.047465
51255    gdb_51256                O=CNC1=NC2CC1C2       4.40853    1.101490    1.018470   5.3295   76.53 -0.2377 -0.0191  0.2187  1187.8813  0.138245 -418.003445 -417.996083 -417.995138 -418.035896  28.228 -1686.950015 -1697.439455 -1706.921744 -1570.813159
51256    gdb_51257                O=COC1=NC2CC1C2       5.22938    0.982800    0.947380   3.8268   71.18 -0.2634 -0.0302  0.2332  1239.1956  0.125377 -437.880914 -437.873525 -437.872581 -437.914335  27.278 -1622.331648 -1631.915593 -1640.805513 -1513.541040
51257    gdb_51258                O=CCC1=CC2CC2C1       4.71560    0.896480    0.826650   2.5966   82.73 -0.2277 -0.0268  0.2009  1402.7466  0.159251 -385.900276 -385.891943 -385.890999 -385.934546  31.154 -1919.418882 -1931.077371 -1941.746279 -1791.668717
51258    gdb_51259                O=CCC1=CC2CN2C1       4.86029    0.900370    0.831710   2.9654   79.13 -0.2235 -0.0328  0.1907  1375.9641  0.147473 -401.935119 -401.926926 -401.925982 -401.969266  30.210 -1792.679006 -1803.536167 -1813.612079 -1671.229032
51259    gdb_51260                O=CCC1=CC2NC2C1       4.76231    0.904580    0.831290   2.9128   79.12 -0.2327 -0.0297  0.2030  1373.3480  0.147805 -401.938809 -401.930604 -401.929660 -401.973096  30.356 -1794.994515 -1805.844145 -1815.920057 -1673.632391
51260    gdb_51261                O=CCC1=CC2OC2C1       4.76909    0.911030    0.835540   1.9317   74.86 -0.2442 -0.0376  0.2066  1345.7427  0.134981 -421.822097 -421.813976 -421.813032 -421.856430  29.631 -1734.027623 -1744.041411 -1753.524327 -1619.431929
51261    gdb_51262                O=CCC1=NC2CC2O1       5.14301    0.934320    0.855870   3.6767   69.85 -0.2507 -0.0252  0.2255  1317.7673  0.123719 -437.890398 -437.882526 -437.881581 -437.924200  28.622 -1628.282944 -1637.563802 -1646.453094 -1519.731417
51262    gdb_51263                O=CNC1=CC2CC2C1       4.27680    1.064400    0.915900   2.9818   82.29 -0.2066 -0.0032  0.2034  1266.5276  0.149441 -401.976554 -401.968732 -401.967788 -402.009356  30.194 -1818.679842 -1829.769808 -1839.845720 -1696.385868
51263    gdb_51264                O=CNC1=CC2CN2C1       4.29874    1.100450    0.939700   4.1470   78.63 -0.2089 -0.0118  0.1971  1221.1563  0.137721 -418.011844 -418.004194 -418.003250 -418.044434  29.219 -1692.220463 -1702.529181 -1712.012097 -1576.170831
51264    gdb_51265                O=CNC1=CC2NC2C1       4.35348    1.071300    0.919340   2.9964   78.63 -0.2132 -0.0082  0.2050  1241.0576  0.138035 -418.015961 -418.008293 -418.007349 -418.048612  29.366 -1694.803918 -1705.101340 -1714.584256 -1578.792564
51265    gdb_51266                O=CNC1=CC2OC2C1       4.38220    1.077950    0.922970   3.2301   74.27 -0.2232 -0.0188  0.2044  1216.1403  0.125204 -437.899985 -437.892416 -437.891471 -437.932563  28.645 -1634.298872 -1643.769866 -1652.659158 -1524.979274
51266    gdb_51267                O=CNC1=NC2CC2C1       4.27434    1.079430    0.929120   5.1129   76.83 -0.2328 -0.0157  0.2171  1245.1731  0.137443 -418.030557 -418.022795 -418.021851 -418.063479  29.336 -1703.963039 -1714.201476 -1723.684392 -1588.121740
51267    gdb_51268                O=CNC1=NC2CC2N1       4.36723    1.173050    0.997760   0.6032   72.56 -0.2088 -0.0146  0.1942  1156.9833  0.126569 -434.094627 -434.087138 -434.086194 -434.126828  28.731 -1595.563369 -1605.083936 -1613.973856 -1485.647010
51268    gdb_51269                O=CNC1=NC2CC2O1       4.65059    1.110310    0.962890   4.2393   68.70 -0.2388 -0.0139  0.2249  1180.6850  0.113642 -453.961336 -453.953894 -453.952949 -453.994005  27.634 -1524.193006 -1532.854512 -1541.150809 -1421.307885
51269    gdb_51270                O=COC1=NC2CC2C1       5.24114    0.952020    0.869450   3.9911   71.56 -0.2575 -0.0264  0.2311  1297.9661  0.124744 -437.909845 -437.902210 -437.901266 -437.942681  28.297 -1640.486111 -1649.915689 -1658.805609 -1531.328410
51270    gdb_51271               N=C1CN=C(CC=O)N1       5.92739    0.815960    0.731590   3.4988   73.36 -0.2394 -0.0297  0.2097  1466.1083  0.123863 -434.101174 -434.092482 -434.091538 -434.136208  30.551 -1599.671671 -1608.437344 -1617.327264 -1491.533045
51271    gdb_51272               N=C1CN=C(NC=O)N1       3.48169    1.203810    0.899500   3.5219   71.90 -0.2293 -0.0320  0.1973  1211.2765  0.114837 -450.186033 -450.178251 -450.177306 -450.218791  28.706 -1504.317286 -1512.764812 -1521.061108 -1401.127823
51272    gdb_51273               C1C=C(CC1=O)CC=O       3.63324    0.908840    0.778480   3.5008   76.23 -0.2477 -0.0389  0.2089  1420.7739  0.133935 -421.869967 -421.861212 -421.860268 -421.905464  30.996 -1764.066478 -1773.682426 -1783.165342 -1650.201205
51273    gdb_51274               C1C=C(NC1=O)CC=O       3.23519    1.147290    0.882810   5.3345   72.49 -0.2142 -0.0443  0.1700  1260.7288  0.123387 -437.944767 -437.936421 -437.935477 -437.978478  30.300 -1662.399980 -1671.383399 -1680.273319 -1553.791350
51274    gdb_51275               C1C(=CNC1=O)CC=O       3.99353    0.888580    0.773310   4.3018   74.01 -0.2206 -0.0345  0.1862  1406.3969  0.123301 -437.941526 -437.932918 -437.931974 -437.976496  30.543 -1660.366224 -1669.185235 -1678.075155 -1552.547627
51275    gdb_51276             C1C(=O)NC(=N1)CC=O       5.97745    0.815470    0.731870   2.0991   67.90 -0.2512 -0.0335  0.2177  1440.0079  0.111901 -454.005053 -453.996683 -453.995739 -454.039598  29.347 -1551.625817 -1559.704995 -1568.001919 -1449.917903
51276    gdb_51277             C1C(=O)OC(=N1)CC=O       5.97305    0.834690    0.746880   1.2057   63.74 -0.2660 -0.0389  0.2271  1403.2515  0.099434 -473.881865 -473.873768 -473.872824 -473.916150  27.999 -1486.595176 -1493.957112 -1501.661040 -1391.461674
51277    gdb_51278               C1C=C(CC1=O)NC=O       3.54087    1.064720    0.826830   5.1186   75.67 -0.2296 -0.0198  0.2098  1307.6665  0.124144 -437.946500 -437.938270 -437.937325 -437.980357  29.983 -1663.487453 -1672.543663 -1681.432956 -1554.970440
51278    gdb_51279               C1C(=CNC1=O)NC=O       5.36027    0.926280    0.793690   2.6666   72.12 -0.2010 -0.0167  0.1843  1333.4274  0.113390 -454.015592 -454.007477 -454.006532 -454.048747  29.729 -1558.239134 -1566.478327 -1574.774624 -1455.658983
51279    gdb_51280               C1C(=O)CN=C1NC=O       5.25083    0.914110    0.786140   4.2001   69.94 -0.2380 -0.0349  0.2031  1350.6021  0.112210 -453.997784 -453.989580 -453.988636 -454.031706  29.203 -1547.064454 -1555.247799 -1563.544723 -1444.965602
51280    gdb_51281             C1C(=O)NC(=N1)NC=O       5.49222    0.943410    0.809150   4.6667   66.49 -0.2479 -0.0298  0.2181  1303.0828  0.101396 -470.073350 -470.065187 -470.064243 -470.107717  28.731 -1445.878627 -1453.198520 -1460.902448 -1350.436391
51281    gdb_51282               C1C(=O)CN=C1OC=O       6.25954    0.830390    0.740860   1.3532   65.08 -0.2555 -0.0449  0.2106  1404.2162  0.099367 -473.876477 -473.868323 -473.867379 -473.910683  28.247 -1483.214158 -1490.540325 -1498.244253 -1388.031083
51282    gdb_51283                O=CCC1=CCC2CC12       3.47938    1.034670    0.910510   2.5457   82.53 -0.2288 -0.0282  0.2006  1318.5357  0.159295 -385.900546 -385.892219 -385.891275 -385.934847  31.126 -1919.588309 -1931.250564 -1941.919472 -1791.857597
51283    gdb_51284                O=CCC1=CCC2NC12       3.50344    1.057410    0.926430   2.1102   79.25 -0.2341 -0.0314  0.2027  1282.5180  0.147947 -401.939007 -401.930825 -401.929881 -401.973166  30.289 -1795.118761 -1805.982825 -1816.058737 -1673.676317
51284    gdb_51285                O=CCC1=CCC2OC12       4.04537    0.943890    0.856560   1.8058   74.91 -0.2411 -0.0306  0.2105  1339.5211  0.134882 -421.820824 -421.812690 -421.811745 -421.854846  29.695 -1733.228804 -1743.234435 -1752.716723 -1618.437955
51285    gdb_51286                O=CCC1=CCN2CC12       3.69454    1.016690    0.903840   2.9331   79.00 -0.2247 -0.0344  0.1903  1305.1900  0.147526 -401.935232 -401.927042 -401.926098 -401.969461  30.183 -1792.749915 -1803.608958 -1813.684870 -1671.351396
51286    gdb_51287                O=CNC1=CCC2CC12       3.44741    1.245200    0.984670   2.9703   81.88 -0.2088 -0.0033  0.2055  1195.7658  0.149497 -401.975990 -401.968158 -401.967214 -402.008843  30.129 -1818.325927 -1829.409618 -1839.485530 -1696.063956
51287    gdb_51288                O=CNC1=CCC2NC12       3.52402    1.249970    0.990500   2.5838   78.49 -0.2148 -0.0070  0.2078  1174.0261  0.138149 -418.014882 -418.007209 -418.006265 -418.047574  29.286 -1694.126835 -1704.421121 -1713.904037 -1578.141209
51288    gdb_51289                O=CNC1=CCC2OC12       3.60001    1.246880    0.993000   4.0712   74.55 -0.2231 -0.0162  0.2069  1157.1981  0.125256 -437.897291 -437.889696 -437.888752 -437.929999  28.594 -1632.608363 -1642.063041 -1650.952961 -1523.370341
51289    gdb_51290                O=CNC1=CCN2CC12       3.55754    1.276120    1.002760   3.9460   78.13 -0.2113 -0.0114  0.1999  1157.0264  0.137697 -418.010730 -418.003042 -418.002097 -418.043439  29.207 -1691.521418 -1701.806291 -1711.288579 -1575.546460
51290    gdb_51291                O=CNC1=NCC2CC12       4.16883    1.107590    0.932690   5.2588   76.33 -0.2410 -0.0136  0.2274  1234.8855  0.137760 -418.031041 -418.023265 -418.022321 -418.063998  29.195 -1704.266753 -1714.496405 -1723.979321 -1588.447417
51291    gdb_51292                O=CNC1=NCC2CN12       4.13994    1.160890    0.975660   4.4070   72.55 -0.2435 -0.0163  0.2272  1178.9988  0.126210 -434.074632 -434.067040 -434.066095 -434.107362  28.141 -1583.016327 -1592.472260 -1601.361552 -1473.431920
51292    gdb_51293                O=CNC1=NCC2NC12       4.28166    1.107310    0.931110   5.8978   73.02 -0.2377 -0.0183  0.2194  1215.7161  0.126224 -434.066708 -434.059066 -434.058122 -434.099537  28.444 -1578.043945 -1587.468503 -1596.358423 -1468.521662
51293    gdb_51294                O=CNC1=NCC2OC12       4.35382    1.109820    0.934220   4.4575   69.11 -0.2428 -0.0291  0.2137  1193.7405  0.113353 -453.948700 -453.941156 -453.940212 -453.981485  27.698 -1516.263802 -1524.861303 -1533.158227 -1413.451472
51294    gdb_51295                O=COC1=NCC2CC12       4.71773    1.004490    0.877900   4.2582   71.40 -0.2685 -0.0239  0.2446  1279.3316  0.125024 -437.910095 -437.902424 -437.901480 -437.943035  28.185 -1640.642988 -1650.049976 -1658.939896 -1531.550549
51295    gdb_51296                O=COC1=NCC2NC12       4.79827    1.004980    0.882100   4.6587   67.99 -0.2563 -0.0306  0.2258  1257.7078  0.113423 -453.945564 -453.937937 -453.936993 -453.979141  27.449 -1514.295934 -1522.841351 -1531.138275 -1411.980591
51296    gdb_51297                O=COC1=NCC2OC12       4.97349    1.001390    0.877350   4.0154   64.12 -0.2643 -0.0404  0.2239  1241.5132  0.100583 -473.826350 -473.818858 -473.817913 -473.859477  26.695 -1451.759014 -1459.500593 -1467.203893 -1355.898857
51297    gdb_51298                 N=C1OCC=C1CC=O       3.20177    1.094260    0.892410   3.7759   74.75 -0.2422 -0.0409  0.2013  1270.2197  0.124039 -437.920213 -437.911938 -437.910994 -437.954252  29.556 -1646.992124 -1656.020096 -1664.910016 -1538.589317
51298    gdb_51299                 N=C1OCC=C1NC=O       3.25713    1.255680    0.911480   1.2001   72.68 -0.2384 -0.0358  0.2026  1194.2119  0.114359 -454.001077 -453.993408 -453.992463 -454.033684  28.271 -1549.130841 -1557.649903 -1565.946199 -1446.206815
51299    gdb_51300        [NH2+]=CNC1=CN[CH-]C1=O       3.36919    1.078740    0.821040   3.5700   81.09 -0.1789  0.0086  0.1875  1331.9970  0.125518 -434.098842 -434.090215 -434.089271 -434.132250  32.552 -1598.208320 -1607.014781 -1615.904701 -1489.049364
51300    gdb_51301               C1CN=C(C1=O)NC=N       3.13069    1.236280    0.896070   1.2607   76.46 -0.2399 -0.0635  0.1764  1245.2185  0.125664 -434.104158 -434.095921 -434.094977 -434.137746  29.650 -1601.544158 -1610.595347 -1619.485267 -1492.498154
51301    gdb_51302             C1CC(=O)C(=C1)CC=O       3.03906    1.085010    0.880940   4.0645   76.93 -0.2453 -0.0534  0.1919  1309.9675  0.134906 -421.879225 -421.870537 -421.869593 -421.914061  30.668 -1769.875957 -1779.533948 -1789.016864 -1655.595900
51302    gdb_51303             C1C=C(C(=O)N1)CC=O       3.15213    1.106250    0.897440   4.9598   73.08 -0.2429 -0.0378  0.2052  1266.1761  0.123967 -437.945543 -437.936988 -437.936044 -437.979961  30.197 -1662.886927 -1671.739197 -1680.629117 -1554.721946
51303    gdb_51304             C1C=C(C(=O)O1)CC=O       3.24443    1.098350    0.898640   4.3371   69.21 -0.2543 -0.0542  0.2000  1248.4466  0.111829 -457.821151 -457.813016 -457.812072 -457.855181  28.580 -1597.100766 -1605.328037 -1613.624961 -1495.429876
51304    gdb_51305             C1CC(=O)C(=C1)NC=O       3.04982    1.245290    0.893930   1.4748   75.55 -0.2400 -0.0513  0.1887  1236.0756  0.125329 -437.960354 -437.952317 -437.951373 -437.993557  29.278 -1672.180963 -1681.358282 -1690.248202 -1563.253558
51305    gdb_51306             C1C=C(C(=O)N1)NC=O       3.18334    1.259920    0.907770   2.2775   71.16 -0.2384 -0.0328  0.2056  1196.9791  0.114358 -454.026675 -454.018745 -454.017801 -454.059613  28.845 -1565.193816 -1573.549099 -1581.846023 -1462.477495
51306    gdb_51307             C1C=C(C(=O)O1)NC=O       3.29632    1.251780    0.912450   1.1138   67.16 -0.2529 -0.0493  0.2036  1175.8196  0.102188 -473.901479 -473.893952 -473.893008 -473.934043  27.276 -1498.903138 -1506.622754 -1514.326682 -1402.689693
51307    gdb_51308               C1CN=C(C1=O)NC=O       3.14531    1.235560    0.896880   2.9071   71.20 -0.2495 -0.0748  0.1747  1220.4458  0.113238 -454.004486 -453.996423 -453.995479 -454.038015  28.593 -1551.270019 -1559.541843 -1567.838767 -1448.924556
51308    gdb_51309               C1CN=C(C1=O)OC=O       3.44562    1.107600    0.848660   4.8873   66.11 -0.2611 -0.0829  0.1783  1266.7802  0.100009 -473.872328 -473.864158 -473.863214 -473.906534  27.988 -1480.610623 -1487.926750 -1495.630678 -1385.427548
51309    gdb_51310                C1CCC(=CC1)CC=O       3.37683    0.973840    0.836890   2.5862   86.50 -0.2329 -0.0265  0.2064  1425.9774  0.183260 -387.126954 -387.118024 -387.117079 -387.161660  33.195 -2061.318747 -2074.379719 -2086.233992 -1920.471214
51310    gdb_51311                C1COCC(=C1)CC=O       3.54480    0.986470    0.848940   3.3773   79.69 -0.2406 -0.0322  0.2083  1372.4800  0.159108 -423.041548 -423.032815 -423.031871 -423.076316  31.683 -1871.392480 -1882.799339 -1893.468247 -1743.698791
51311    gdb_51312                  C1COCC=C1CC=O       3.56072    0.983990    0.850530   2.0063   79.54 -0.2392 -0.0331  0.2061  1362.5688  0.159141 -423.041994 -423.033294 -423.032350 -423.076528  31.644 -1871.672349 -1883.099916 -1893.768824 -1743.831823
51312    gdb_51313                C1CN=C(OC1)CC=O       4.16079    0.939380    0.799650   4.6268   74.49 -0.2434 -0.0131  0.2303  1406.5530  0.147812 -439.114457 -439.105885 -439.104940 -439.148865  30.797 -1768.539363 -1779.158070 -1789.233354 -1646.997144
51313    gdb_51314                C1CCC(=CC1)NC=O       3.58071    1.040180    0.837790   3.0647   86.00 -0.2129  0.0022  0.2150  1378.5979  0.173241 -403.201896 -403.193364 -403.192420 -403.235783  32.286 -1959.741355 -1972.162896 -1983.424800 -1824.757266
51314    gdb_51315                C1COCC(=C1)NC=O       3.69176    1.088210    0.868990   3.9849   79.13 -0.2210 -0.0055  0.2156  1301.5717  0.149246 -439.116694 -439.108459 -439.107515 -439.150098  30.724 -1769.943100 -1780.773278 -1790.849190 -1647.770863
51315    gdb_51316                  C1COCC=C1NC=O       3.84016    1.040470    0.843530   3.3021   78.95 -0.2206 -0.0052  0.2153  1325.2196  0.149171 -439.116893 -439.108595 -439.107651 -439.150657  30.714 -1770.067975 -1780.858619 -1790.934531 -1648.121641
51316    gdb_51317                C1CN=C(OC1)NC=O       3.87778    1.090700    0.879210   4.7765   72.86 -0.2374 -0.0019  0.2355  1285.2582  0.137675 -455.186555 -455.178316 -455.177372 -455.220276  29.807 -1665.177335 -1675.115823 -1684.598739 -1549.581392
51317    gdb_51318                C1CN=C(CN1)NC=O       3.69240    1.097560    0.874660   2.3018   77.68 -0.2172 -0.0159  0.2013  1294.3271  0.150596 -435.299250 -435.291062 -435.290118 -435.332532  30.525 -1723.623523 -1734.482567 -1744.558479 -1601.014540
51318    gdb_51319                C1COCC(=N1)NC=O       3.74017    1.123510    0.892010   2.3923   74.32 -0.2412 -0.0205  0.2206  1257.6388  0.137789 -455.177792 -455.169775 -455.168831 -455.210833  29.595 -1659.678474 -1669.756268 -1679.239184 -1543.655825
51319    gdb_51320                C1CCN=C(C1)OC=O       4.31728    0.933500    0.795620   4.6452   75.41 -0.2537 -0.0168  0.2369  1409.9341  0.148523 -439.136235 -439.127860 -439.126915 -439.169916  30.562 -1782.205254 -1792.947580 -1803.022865 -1660.206836
51320    gdb_51321                C1CN=C(CN1)OC=O       4.43405    0.939090    0.802990   3.8994   71.77 -0.2290 -0.0207  0.2083  1376.4913  0.137253 -455.171070 -455.162797 -455.161853 -455.204673  29.927 -1655.460358 -1665.377511 -1674.860427 -1539.790369
51321    gdb_51322                C1COCC(=N1)OC=O       4.55422    0.945450    0.809510   3.6194   68.54 -0.2519 -0.0261  0.2259  1348.4535  0.124423 -475.048487 -475.040357 -475.039413 -475.081994  28.992 -1590.809361 -1599.927694 -1608.817614 -1481.816695
51322    gdb_51323               N=COC1C2C3C1CN23       5.42745    0.999620    0.946880   3.0507   74.23 -0.2446  0.0180  0.2626  1242.4263  0.136775 -417.922497 -417.915018 -417.914074 -417.955329  28.106 -1636.154416 -1646.570438 -1656.053354 -1520.256642
51323    gdb_51324               N=COC1C2C3CC1C23       4.67261    1.034550    0.991070   3.5435   78.24 -0.2550  0.0280  0.2830  1235.0632  0.148694 -401.893338 -401.885756 -401.884812 -401.926637  28.933 -1766.461053 -1777.701622 -1787.777534 -1644.478951
51324    gdb_51325               N=COC1C2C3CC1N23       4.86131    1.020620    0.976290   1.6710   74.51 -0.2586  0.0207  0.2794  1228.7304  0.137232 -417.940349 -417.932865 -417.931921 -417.973642  27.981 -1647.356707 -1657.769591 -1667.252507 -1531.748214
51325    gdb_51326               N=COC1C2C3OC1C23       4.24743    1.253390    1.142050   1.1008   68.84 -0.2359  0.0263  0.2622  1070.4490  0.124822 -437.809054 -437.801946 -437.801002 -437.841295  27.245 -1577.238851 -1586.999126 -1595.889046 -1467.707783
51326    gdb_51327               O=CCC1C2C3C1CN23       4.46671    1.020930    0.955500   1.2225   75.44 -0.2416 -0.0262  0.2154  1240.8151  0.147696 -401.882094 -401.874392 -401.873447 -401.915517  28.939 -1759.405342 -1770.570609 -1780.645894 -1637.501051
51327    gdb_51328               O=CCC1C2C3CC1C23       4.01663    1.073540    0.994960   2.9485   78.99 -0.2427 -0.0184  0.2243  1226.2666  0.159460 -385.844635 -385.836830 -385.835886 -385.878254  29.850 -1884.503653 -1896.493468 -1907.162376 -1756.344980
51328    gdb_51329               O=CCC1C2C3CC1N23       4.13080    1.064890    0.986290   1.8507   75.08 -0.2480 -0.0265  0.2215  1214.2837  0.148141 -401.893732 -401.886043 -401.885099 -401.927247  28.834 -1766.708291 -1777.881717 -1787.957629 -1644.861731
51329    gdb_51330               O=CCC1C2C3CN1C23       4.05931    1.155120    1.061150   3.7448   75.25 -0.2328 -0.0191  0.2137  1152.1538  0.147771 -401.872531 -401.864897 -401.863953 -401.905730  29.036 -1753.404473 -1764.612411 -1774.688323 -1631.359620
51330    gdb_51331               O=CCC1C2C3OC1C23       4.73079    0.991580    0.949090   3.4402   71.62 -0.2405 -0.0194  0.2211  1236.2058  0.135102 -421.759141 -421.751521 -421.750577 -421.792559  28.484 -1694.522166 -1704.850337 -1714.333253 -1579.352302
51331    gdb_51332               O=CCC1C2CC3C2N13       4.50002    1.001440    0.958880   3.8563   75.67 -0.2386 -0.0184  0.2202  1249.3277  0.147735 -401.884153 -401.876423 -401.875479 -401.917600  29.043 -1760.697383 -1771.845080 -1781.920992 -1638.808152
51332    gdb_51333               O=CCN1C2C3CC1C23       4.42827    1.014380    0.983280   3.1203   75.99 -0.2235 -0.0226  0.2009  1236.2401  0.147210 -401.876592 -401.868923 -401.867979 -401.909676  29.236 -1755.952787 -1767.138763 -1777.214675 -1633.835771
51333    gdb_51334               O=CNC1C2C3C1CN23       4.67679    1.052960    0.987670   3.3777   73.55 -0.2369  0.0259  0.2628  1199.5705  0.137504 -417.954560 -417.947122 -417.946178 -417.987594  28.206 -1656.274237 -1666.715987 -1676.198903 -1540.503220
51334    gdb_51335               O=CNC1C2C3CC1C23       4.38367    1.064130    1.030250   3.7493   77.02 -0.2467  0.0303  0.2770  1197.9738  0.149466 -401.922944 -401.915452 -401.914508 -401.955778  29.001 -1785.039084 -1796.336129 -1806.412041 -1662.765191
51335    gdb_51336               O=CNC1C2C3CC1N23       4.52868    1.062130    1.023130   4.1608   73.12 -0.2514  0.0213  0.2727  1182.9890  0.137957 -417.970413 -417.963000 -417.962055 -418.003298  28.060 -1666.222138 -1676.679575 -1686.161864 -1550.357621
51336    gdb_51337               O=CNC1C2C3OC1C23       4.61787    1.095750    1.032340   3.0943   69.55 -0.2427  0.0264  0.2691  1148.3678  0.125251 -437.838770 -437.831593 -437.830649 -437.871194  27.416 -1595.885909 -1605.602886 -1614.492806 -1486.469675
51337    gdb_51338               O=COC1C2C3C1CN23       5.70529    0.959080    0.925860   2.9441   69.98 -0.2523  0.0027  0.2550  1242.8675  0.124503 -437.825691 -437.818352 -437.817407 -437.858873  27.141 -1587.678719 -1597.294039 -1606.183332 -1478.738136
51338    gdb_51339               O=COC1C2C3CC1C23       4.75188    1.012710    0.971240   4.3235   73.50 -0.2655  0.0114  0.2769  1225.7717  0.136553 -421.796924 -421.789572 -421.788627 -421.829690  27.915 -1718.231339 -1728.727682 -1738.209970 -1602.652338
51339    gdb_51340               O=COC1C2C3CC1N23       4.90478    1.009730    0.966720   2.2347   69.65 -0.2648  0.0018  0.2666  1209.6657  0.125054 -437.843453 -437.836199 -437.835255 -437.876107  26.976 -1598.824534 -1608.493192 -1617.383112 -1489.552626
51340    gdb_51341               O=COC1C2C3OC1C23       4.04384    1.272400    1.202940   5.5595   64.61 -0.2598  0.0160  0.2758  1024.2240  0.112394 -457.706374 -457.699365 -457.698420 -457.738354  26.480 -1525.077166 -1534.011011 -1542.307308 -1422.119882
51341    gdb_51342               N=COC1C2C3CC2C13       6.27009    0.904970    0.889190   3.3421   79.77 -0.2541  0.0266  0.2807  1337.9212  0.148141 -401.865373 -401.857767 -401.856822 -401.898750  28.729 -1748.912764 -1760.138272 -1770.213557 -1626.979607
51342    gdb_51343               N=COC1C2C3CN2C13       6.58114    0.906510    0.889980   1.6533   76.16 -0.2440  0.0198  0.2638  1316.7990  0.136312 -417.893207 -417.885683 -417.884739 -417.926595  28.020 -1617.774678 -1628.162462 -1637.645378 -1502.225798
51343    gdb_51344               N=COC1C2C3OC2C13       6.49540    0.902570    0.889060   3.4069   71.29 -0.2417  0.0186  0.2604  1292.4277  0.123616 -437.775308 -437.767880 -437.766936 -437.808555  27.593 -1556.062933 -1565.622405 -1574.512325 -1447.163138
51344    gdb_51345               O=CCC1C2C3CC2C13       4.87661    0.929870    0.896190   2.7273   80.79 -0.2463 -0.0187  0.2276  1334.5401  0.158946 -385.820151 -385.812358 -385.811413 -385.853591  29.620 -1869.139723 -1881.137068 -1891.805348 -1740.868726
51345    gdb_51346               O=CCC1C2C3CC2N13       5.84850    0.890550    0.877510   3.7604   77.39 -0.2356 -0.0203  0.2154  1336.3930  0.147150 -401.852793 -401.845066 -401.844122 -401.886102  29.002 -1741.018700 -1752.168280 -1762.244192 -1619.042873
51346    gdb_51347               O=CCC1C2C3CN2C13       5.02165    0.936570    0.904310   2.0351   77.09 -0.2386 -0.0251  0.2135  1307.0205  0.147161 -401.850514 -401.842803 -401.841858 -401.883927  28.893 -1739.588607 -1750.748227 -1760.823512 -1617.678041
51347    gdb_51348               O=CCC1C2C3OC2C13       6.09604    0.850750    0.841910   0.9992   72.68 -0.2424 -0.0270  0.2154  1347.7696  0.134505 -421.730636 -421.722995 -421.722051 -421.763994  28.483 -1676.635022 -1686.950015 -1696.432931 -1561.427507
51348    gdb_51349               O=CCN1C2C3CC2C13       5.58373    0.910840    0.896350   3.0274   77.27 -0.2292 -0.0221  0.2071  1320.5573  0.146620 -401.848479 -401.840791 -401.839847 -401.881608  29.144 -1738.311627 -1749.485679 -1759.561591 -1616.222848
51349    gdb_51350               O=CCN1C2C3NC2C13       5.71683    0.908340    0.893760   1.7155   73.23 -0.2315 -0.0264  0.2051  1297.6117  0.135129 -417.880311 -417.872741 -417.871797 -417.913374  28.452 -1609.682322 -1620.041240 -1629.524156 -1493.929502
51350    gdb_51351               O=CCN1C2C3OC2C13       5.79375    0.906650    0.891240   1.7413   69.06 -0.2430 -0.0301  0.2128  1279.1753  0.121994 -437.756601 -437.749089 -437.748144 -437.789633  28.007 -1544.324122 -1553.830883 -1562.720176 -1435.289413
51351    gdb_51352               O=CNC1C2C3CC2C13       5.89529    0.933230    0.896130   3.7828   79.03 -0.2458  0.0315  0.2773  1308.9561  0.148872 -401.895370 -401.887843 -401.886899 -401.928410  28.832 -1767.736151 -1779.011233 -1789.087145 -1645.591524
51352    gdb_51353               O=CNC1C2C3CN2C13       6.01436    0.945660    0.906200   4.7402   75.41 -0.2426  0.0244  0.2670  1279.4901  0.136904 -417.923576 -417.916114 -417.915170 -417.956626  28.160 -1636.831499 -1647.258188 -1656.741104 -1521.070521
51353    gdb_51354               O=CNC1C2C3OC2C13       6.14477    0.925930    0.892680   2.4270   70.55 -0.2387  0.0235  0.2622  1266.7340  0.124335 -437.805229 -437.797860 -437.796916 -437.838190  27.739 -1574.838630 -1584.435125 -1593.325045 -1465.759368
51354    gdb_51355               O=COC1C2C3CC2C13       6.65348    0.880210    0.861550   4.1001   75.21 -0.2749  0.0106  0.2855  1336.4401  0.135954 -421.768947 -421.761552 -421.760607 -421.801984  27.732 -1700.675519 -1711.144879 -1720.627168 -1585.266574
51355    gdb_51356               O=COC1C2C3CN2C13       6.90326    0.886240    0.867600   2.7107   71.58 -0.2497  0.0024  0.2521  1309.8403  0.124115 -437.796334 -437.789023 -437.788079 -437.829293  27.022 -1569.256937 -1578.889828 -1587.779748 -1460.176420
51356    gdb_51357               O=COC1C2C3OC2C13       6.93151    0.876100    0.859980   3.1785   66.84 -0.2487  0.0022  0.2509  1292.1298  0.111407 -457.678470 -457.671250 -457.670306 -457.711419  26.601 -1507.567155 -1516.368596 -1524.665520 -1405.217927
51357    gdb_51358               N=COC1C2C3CC3C12       3.60466    1.181310    1.053790   3.5483   77.28 -0.2180  0.0201  0.2381  1177.7658  0.147540 -401.858913 -401.850947 -401.850002 -401.892525  30.253 -1744.859056 -1755.858661 -1765.933945 -1623.073364
51358    gdb_51359               N=COC1C2C3CN3C12       3.84422    1.144240    1.029090   2.7865   74.41 -0.2337  0.0131  0.2468  1177.9264  0.135837 -417.896080 -417.888254 -417.887310 -417.929529  29.317 -1619.577511 -1629.775787 -1639.258703 -1504.066909
51359    gdb_51360               N=COC1C2C3NC3C12       3.45060    1.323380    1.147220   5.2180   73.47 -0.2163  0.0418  0.2581  1087.8073  0.136054 -417.893764 -417.886109 -417.885164 -417.926339  29.425 -1618.124200 -1628.429781 -1637.912069 -1502.065156
51360    gdb_51361               N=COC1C2C3OC3C12       3.51288    1.348250    1.172170   5.1010   69.58 -0.2380  0.0311  0.2691  1057.3547  0.123279 -437.779174 -437.771604 -437.770660 -437.811775  28.640 -1558.488883 -1567.959248 -1576.849168 -1449.183717
51361    gdb_51362               O=CCC1C2C3CC3C12       4.13125    0.920120    0.858280   3.0347   79.91 -0.2151 -0.0210  0.1940  1372.2917  0.158388 -385.811659 -385.803471 -385.802527 -385.845520  31.225 -1863.810917 -1875.560395 -1886.229303 -1735.804101
51362    gdb_51363               O=CCC1C2C3CC3N12       4.25042    0.941400    0.874710   2.4341   76.37 -0.2270 -0.0279  0.1990  1332.9722  0.146636 -401.849093 -401.841054 -401.840110 -401.882672  30.376 -1738.696917 -1749.650714 -1759.726626 -1616.890518
51363    gdb_51364               O=CCC1C2C3CN3C12       4.24400    0.928480    0.872300   1.3157   76.51 -0.2298 -0.0277  0.2022  1336.8583  0.146769 -401.849931 -401.841904 -401.840960 -401.883538  30.240 -1739.222770 -1750.184097 -1760.260009 -1617.433940
51364    gdb_51365               O=CCC1C2C3NC3C12       4.18517    0.950620    0.883660   4.5144   76.24 -0.2137 -0.0116  0.2021  1323.4856  0.146544 -401.854589 -401.846504 -401.845560 -401.888694  30.484 -1742.145707 -1753.070638 -1763.146550 -1620.669377
51365    gdb_51366               O=CCC1C2C3OC3C12       4.20977    0.971180    0.902550   4.2211   72.12 -0.2348 -0.0173  0.2175  1285.7679  0.133903 -421.740397 -421.732419 -421.731475 -421.774533  29.663 -1682.760137 -1692.863660 -1702.346576 -1568.040825
51366    gdb_51367               O=CCN1C2C3CC3C12       4.34898    0.944860    0.876740   3.3722   76.34 -0.2212 -0.0219  0.1992  1331.1075  0.145774 -401.847973 -401.839754 -401.838810 -401.882539  30.792 -1737.994107 -1748.834953 -1758.910865 -1616.807059
51367    gdb_51368               O=CCN1C2C3NC3C12       4.37514    0.981310    0.906870   4.9490   72.76 -0.2129 -0.0124  0.2005  1278.9711  0.134029 -417.889781 -417.881716 -417.880772 -417.924083  30.010 -1615.624832 -1625.673134 -1635.156050 -1500.649495
51368    gdb_51369               O=CCN1C2C3OC3C12       4.40179    1.000740    0.923930   4.4277   68.72 -0.2282 -0.0184  0.2098  1243.9255  0.121388 -437.774459 -437.766505 -437.765561 -437.809043  29.153 -1555.530178 -1564.759580 -1573.649500 -1447.469363
51369    gdb_51370               O=CNC1C2C3CC3C12       3.82206    1.113780    1.045880   3.7176   76.83 -0.2170  0.0274  0.2445  1188.4632  0.148321 -401.887494 -401.879671 -401.878727 -401.920559  30.280 -1762.793890 -1773.883229 -1783.959141 -1640.664951
51370    gdb_51371               O=CNC1C2C3CN3C12       4.02572    1.099730    1.037970   3.9419   73.90 -0.2331  0.0194  0.2526  1173.6492  0.136695 -417.925152 -417.917494 -417.916550 -417.958053  29.272 -1637.820453 -1648.124151 -1657.607067 -1521.965976
51371    gdb_51372               O=CNC1C2C3NC3C12       4.33332    1.081140    0.986150   5.4703   74.47 -0.2269  0.0370  0.2639  1198.7898  0.137181 -417.935965 -417.928521 -417.927577 -417.968332  29.053 -1644.605708 -1655.043692 -1664.526608 -1528.416141
51372    gdb_51373               O=CNC1C2C3OC3C12       4.39343    1.095160    1.000220   4.1229   70.22 -0.2410  0.0274  0.2684  1169.3554  0.124313 -437.819932 -437.812536 -437.811592 -437.852320  28.454 -1584.064894 -1593.644447 -1602.534367 -1474.626070
51373    gdb_51374               O=COC1C2C3CC3C12       3.80994    1.110970    0.998380   4.1499   73.02 -0.2249  0.0024  0.2274  1197.5938  0.135255 -421.761616 -421.753801 -421.752857 -421.795565  29.301 -1696.075251 -1706.281057 -1715.763973 -1581.238594
51374    gdb_51375               O=COC1C2C3CN3C12       4.22088    1.049420    0.952510   3.3950   70.66 -0.2376 -0.0013  0.2363  1216.4855  0.123600 -437.798532 -437.790904 -437.789960 -437.831879  28.335 -1570.636202 -1580.070172 -1588.960092 -1461.799158
51375    gdb_51376               O=COC1C2C3NC3C12       3.39569    1.371620    1.170960   5.7802   68.43 -0.2246  0.0273  0.2519  1046.0490  0.123963 -437.798345 -437.790940 -437.789996 -437.830546  28.364 -1570.518858 -1580.092762 -1588.982682 -1460.962689
51376    gdb_51377               O=COC1C2C3OC3C12       3.47422    1.385550    1.190480   5.8586   64.58 -0.2497  0.0171  0.2668  1020.7413  0.111156 -457.683015 -457.675688 -457.674743 -457.715221  27.602 -1510.419183 -1519.153481 -1527.449777 -1407.603716
51377    gdb_51378              N=C1OC2C(CC=O)C12       3.99912    0.925630    0.886920   2.5186   71.55 -0.2555 -0.0328  0.2226  1309.7920  0.122950 -437.857622 -437.849440 -437.848495 -437.891941  29.486 -1607.715709 -1616.802039 -1625.691331 -1499.488604
51378    gdb_51379              N=C1OC2C(NC=O)C12       3.81697    1.030450    0.966680   2.9128   69.46 -0.2539  0.0003  0.2542  1215.4901  0.112621 -453.929955 -453.922141 -453.921197 -453.963420  28.669 -1504.501146 -1512.929219 -1521.226143 -1402.115522
51379    gdb_51380              N=C1OC2C(OC=O)C12       3.14096    1.251210    1.105230   4.8677   64.24 -0.2791 -0.0101  0.2690  1089.3621  0.099811 -473.796963 -473.789374 -473.788430 -473.829829  27.524 -1433.318407 -1440.999117 -1448.703045 -1337.294470
51380    gdb_51381              N=COC1C2CC(=O)C12       2.86935    1.235780    1.038850   3.9173   71.59 -0.2505 -0.0209  0.2296  1167.1524  0.123412 -437.863462 -437.855355 -437.854410 -437.897258  29.499 -1611.380361 -1620.513755 -1629.403047 -1502.825069
51381    gdb_51382              N=COC1C2NC(=O)C12       2.90335    1.317720    1.077960   3.9153   67.46 -0.2598 -0.0095  0.2503  1109.9947  0.112547 -453.920871 -453.913000 -453.912056 -453.954312  28.545 -1498.800854 -1507.193159 -1515.490083 -1396.400170
51382    gdb_51383              N=COC1C2OC(=N)C12       3.23021    1.207710    1.082660   4.6929   69.09 -0.2702 -0.0010  0.2692  1131.0720  0.112006 -453.894328 -453.886513 -453.885569 -453.927577  28.520 -1482.144883 -1490.572328 -1498.869252 -1379.623717
51383    gdb_51384              N=COC1C2OC(=O)C12       3.27542    1.205220    1.080710   5.5654   64.00 -0.2786 -0.0181  0.2605  1112.7217  0.099934 -473.797203 -473.789538 -473.788594 -473.830398  27.509 -1433.469009 -1441.102029 -1448.805957 -1337.651523
51384    gdb_51385              O=CCC1C2CC(=O)C12       3.13368    1.033160    0.900620   3.5491   73.76 -0.2512 -0.0281  0.2231  1292.1419  0.134293 -421.821201 -421.812804 -421.811859 -421.855725  30.450 -1733.465375 -1743.305971 -1752.788259 -1618.989535
51385    gdb_51386              O=CCC1C2CC(=O)N12       3.13781    1.143080    0.969400   4.3875   69.39 -0.2538 -0.0334  0.2204  1201.8921  0.122702 -437.867672 -437.859430 -437.858485 -437.901850  29.595 -1614.022174 -1623.070854 -1631.960146 -1505.706590
51386    gdb_51387                O=CCC1C2N1CC2=O       3.29126    1.096870    1.026480   3.0349   69.78 -0.2515 -0.0421  0.2094  1181.7666  0.122780 -437.854574 -437.846427 -437.845482 -437.888570  29.464 -1605.803061 -1614.911354 -1623.800647 -1497.373271
51387    gdb_51388              O=CCC1C2NC(=O)C12       3.02124    1.253230    1.220340   3.4933   68.71 -0.2475 -0.0361  0.2113  1073.7286  0.123484 -437.881927 -437.873832 -437.872888 -437.915853  29.353 -1622.967315 -1632.108238 -1640.998158 -1514.493599
51388    gdb_51389              O=CCC1C2OC(=O)C12       4.09168    0.917190    0.878960   3.4450   66.24 -0.2615 -0.0405  0.2209  1295.8600  0.110912 -457.760601 -457.752568 -457.751624 -457.794852  28.475 -1559.105096 -1567.396373 -1575.693297 -1457.572885
51389    gdb_51390              O=CCN1C2CC(=O)C12       3.08824    1.065870    0.924310   4.0417   70.21 -0.2441 -0.0369  0.2072  1258.0499  0.121907 -437.850749 -437.842439 -437.841495 -437.885174  29.800 -1603.402839 -1612.408848 -1621.298768 -1495.242250
51390    gdb_51391              O=CNC1C2CC(=O)C12       3.71192    1.075420    1.026040   1.3515   70.39 -0.2524 -0.0246  0.2277  1177.4994  0.123984 -437.894737 -437.886616 -437.885672 -437.928905  29.603 -1631.005705 -1640.130313 -1649.020233 -1522.683846
51391    gdb_51392              O=CNC1C2NC(=O)C12       2.98037    1.366960    1.295830   3.6273   65.65 -0.2531 -0.0004  0.2526  1010.6726  0.113446 -453.954104 -453.946377 -453.945433 -453.987046  28.442 -1519.654861 -1528.137527 -1536.434451 -1416.941050
51392    gdb_51393              O=CNC1C2OC(=O)C12       3.81319    1.039270    0.973950   2.5652   64.20 -0.2645 -0.0180  0.2465  1188.4445  0.100601 -473.833485 -473.825851 -473.824906 -473.866787  27.636 -1456.236291 -1463.888763 -1471.592064 -1360.485948
51393    gdb_51394              O=COC1C2CC(=O)C12       2.86766    1.236270    1.037710   4.9470   66.73 -0.2576 -0.0278  0.2298  1144.1076  0.111115 -457.765267 -457.757321 -457.756377 -457.798928  28.554 -1562.033053 -1570.378923 -1578.675847 -1460.130612
51394    gdb_51395              O=COC1C2NC(=O)C12       2.88232    1.336230    1.085610   4.9466   62.64 -0.2657 -0.0191  0.2466  1080.4466  0.100236 -473.822519 -473.814809 -473.813865 -473.855790  27.609 -1449.355027 -1456.959809 -1464.663737 -1353.585231
51395    gdb_51396              O=COC1C2OC(=O)C12       3.18694    1.246200    1.101480   5.9933   59.23 -0.2915 -0.0256  0.2658  1072.5860  0.087734 -493.699353 -493.691913 -493.690968 -493.732158  26.521 -1384.338192 -1391.223849 -1398.334153 -1295.013541
51396    gdb_51397                N=COC1C2CC1C2=O       5.36330    0.899980    0.865480   1.5348   72.32 -0.2512 -0.0077  0.2435  1316.7261  0.124008 -437.837884 -437.829987 -437.829043 -437.871352  28.898 -1595.329936 -1604.595106 -1613.485026 -1486.568821
51397    gdb_51398                N=COC1C2NC1C2=O       4.24987    1.093330    0.999940   2.6134   67.89 -0.2528 -0.0083  0.2445  1162.5234  0.112949 -453.874730 -453.867176 -453.866232 -453.907469  27.893 -1469.846961 -1478.438187 -1486.735111 -1367.005766
51398    gdb_51399                N=COC1C2OC1C2=O       5.83929    0.884640    0.855820   3.1124   65.65 -0.2686 -0.0332  0.2353  1300.3971  0.098809 -473.737095 -473.729196 -473.728251 -473.770868  27.944 -1395.750698 -1403.236881 -1410.940181 -1300.295912
51399    gdb_51400                O=CCC1C2CC1C2=O       4.29340    0.890590    0.861560   2.1070   73.78 -0.2481 -0.0331  0.2150  1342.5318  0.134905 -421.793402 -421.785250 -421.784306 -421.827484  29.798 -1716.021252 -1726.015588 -1735.498504 -1601.268054
51400    gdb_51401                O=CCC1C2NC1C2=O       4.85376    0.848470    0.813810   1.8902   71.44 -0.2561 -0.0296  0.2265  1372.1605  0.123342 -437.830045 -437.821987 -437.821043 -437.863874  29.077 -1590.410893 -1599.575034 -1608.464954 -1481.876309
51401    gdb_51402                O=CCC1C2OC1C2=O       4.92044    0.848780    0.812740   0.6493   67.35 -0.2628 -0.0373  0.2255  1357.9466  0.109979 -457.701741 -457.693691 -457.692747 -457.735550  28.736 -1522.169917 -1530.450525 -1538.747449 -1420.360346
51402    gdb_51403                O=CCN1C2CC1C2=O       3.26371    1.102390    0.948860   3.6617   71.09 -0.2596 -0.0338  0.2258  1224.5257  0.122237 -437.824792 -437.816670 -437.815725 -437.858636  29.400 -1587.114588 -1596.238569 -1605.127861 -1478.589417
51403    gdb_51404                O=CNC1C2CC1C2=O       3.91160    1.009470    0.891840   4.9205   71.89 -0.2444 -0.0064  0.2380  1269.3345  0.124597 -437.866337 -437.858421 -437.857477 -437.900460  29.157 -1613.184449 -1622.437697 -1631.327617 -1504.834353
51404    gdb_51405                O=CNC1C2NC1C2=O       4.34566    0.977530    0.881990   3.7962   69.20 -0.2497 -0.0166  0.2330  1263.4396  0.113340 -453.905174 -453.897517 -453.896572 -453.938261  28.121 -1488.950845 -1497.477437 -1505.773734 -1386.328023
51405    gdb_51406                O=CNC1C2OC1C2=O       4.36902    0.978720    0.880540   2.8639   65.08 -0.2585 -0.0323  0.2262  1249.5903  0.099889 -473.775401 -473.767718 -473.766774 -473.808598  27.830 -1419.788058 -1427.409783 -1435.113711 -1323.971826
51406    gdb_51407                O=COC1C2CC1C2=O       5.41910    0.875890    0.832920   0.8305   68.20 -0.2571 -0.0139  0.2432  1323.6862  0.111652 -457.740206 -457.732420 -457.731476 -457.774687  27.972 -1546.307050 -1554.753321 -1563.050245 -1444.919166
51407    gdb_51408                O=COC1C2NC1C2=O       5.97141    0.939380    0.916420   2.2882   64.41 -0.2709 -0.0278  0.2431  1213.2519  0.100259 -473.769065 -473.761515 -473.760570 -473.801828  27.241 -1415.812161 -1423.517344 -1431.220645 -1319.723591
51408    gdb_51409                O=COC1C2OC1C2=O       6.09093    0.950330    0.922330   2.0764   60.55 -0.2811 -0.0447  0.2364  1191.6608  0.086787 -493.639010 -493.631408 -493.630464 -493.671932  26.949 -1346.472417 -1353.256416 -1360.367348 -1257.221184
51409    gdb_51410                N=COC1C2CC1C=C2       4.78000    0.980490    0.964070   3.0990   80.12 -0.2389  0.0045  0.2434  1269.8413  0.148707 -401.907745 -401.900072 -401.899128 -401.941026  29.432 -1775.501575 -1786.685040 -1796.760952 -1653.508178
51410    gdb_51411                N=COC1C2NC1C=C2       4.94717    1.056990    1.038860   4.2778   76.40 -0.2340 -0.0106  0.2234  1178.8537  0.137703 -417.942542 -417.935028 -417.934084 -417.975453  28.646 -1648.732834 -1659.126893 -1668.609809 -1532.884633
51411    gdb_51412                N=COC1C2C=CC1O2       4.25268    1.058250    1.000010   1.6273   71.53 -0.2484 -0.0098  0.2386  1199.7459  0.124266 -437.822498 -437.814952 -437.814007 -437.856466  28.112 -1585.675082 -1595.160508 -1604.049801 -1477.227722
51412    gdb_51413                O=CCC1C2C=CC1C2       3.88256    1.005400    0.980420   2.9422   80.71 -0.2363 -0.0202  0.2160  1266.3647  0.159725 -385.862487 -385.854656 -385.853712 -385.895807  30.190 -1895.705944 -1907.679443 -1918.348351 -1767.359646
51413    gdb_51414                O=CCC1C2C=CC1O2       4.01810    1.002850    0.975460   2.3603   72.54 -0.2449 -0.0300  0.2149  1232.0667  0.135273 -421.777252 -421.769561 -421.768617 -421.810608  28.957 -1705.886982 -1716.170599 -1725.653515 -1590.678212
51414    gdb_51415                O=CCN1C2CC1C=C2       4.37297    0.993240    0.966480   3.0396   77.24 -0.2251 -0.0222  0.2029  1255.0536  0.147079 -401.886730 -401.878958 -401.878014 -401.919838  29.861 -1762.314473 -1773.435815 -1783.511727 -1640.212517
51415    gdb_51416                O=CNC1C2CC1C=C2       3.87027    1.085930    1.012720   3.5423   79.29 -0.2365  0.0031  0.2395  1211.4117  0.149475 -401.936423 -401.928872 -401.927927 -401.969120  29.522 -1793.497278 -1804.757300 -1814.832584 -1671.137416
51416    gdb_51417                O=CNC1C2C=CC1N2       3.90054    1.121610    1.038250   2.9109   74.56 -0.2413 -0.0096  0.2318  1167.5179  0.138213 -417.974002 -417.966630 -417.965686 -418.006567  28.541 -1668.474267 -1678.957433 -1688.440349 -1552.408948
51417    gdb_51418                O=CNC1C2C=CC1O2       3.97232    1.121500    1.037760   4.1585   70.48 -0.2498 -0.0200  0.2298  1151.9298  0.125262 -437.855447 -437.848136 -437.847191 -437.887995  28.000 -1606.350876 -1615.983767 -1624.873060 -1497.012453
51418    gdb_51419                O=COC1C2CC1C=C2       4.82309    0.964060    0.949920   3.7618   75.26 -0.2455 -0.0040  0.2415  1256.4807  0.136526 -421.811020 -421.803550 -421.802605 -421.844010  28.430 -1727.076705 -1737.499002 -1746.981291 -1611.638267
51419    gdb_51420                O=COC1C2NC1C=C2       4.99482    1.066150    1.048400   5.2709   70.54 -0.2406 -0.0162  0.2244  1144.5058  0.125354 -437.845165 -437.837868 -437.836924 -437.877455  27.727 -1599.898829 -1609.540505 -1618.430425 -1490.398508
51420    gdb_51421                O=COC1C2C=CC1O2       4.27236    1.051950    0.995480   1.9391   66.61 -0.2551 -0.0167  0.2384  1176.2844  0.112123 -457.725354 -457.718069 -457.717125 -457.758085  27.092 -1536.987287 -1545.747940 -1554.044864 -1434.501262
51421    gdb_51422                 N=COC1C2CC1CC2       4.41544    0.974390    0.951990   3.3497   81.46 -0.2541  0.0237  0.2779  1316.6840  0.173108 -403.134904 -403.126953 -403.126009 -403.168064  30.626 -1917.703272 -1930.489395 -1941.751299 -1782.262984
51422    gdb_51423                 N=COC1C2CC1OC2       4.65217    0.977710    0.956530   1.8359   74.34 -0.2411  0.0174  0.2586  1271.5747  0.148777 -439.048996 -439.041264 -439.040320 -439.082066  29.232 -1727.461996 -1738.607811 -1748.683723 -1605.080171
51423    gdb_51424                 N=COC1C2CCC1O2       3.95344    1.041510    0.991650   1.7585   74.23 -0.2605  0.0188  0.2793  1243.3055  0.148779 -439.059481 -439.051623 -439.050679 -439.093955  29.302 -1734.041428 -1745.108177 -1755.184089 -1612.540625
51424    gdb_51425                 O=CCC1C2CC1CC2       3.83669    0.964870    0.934770   2.7120   82.66 -0.2467 -0.0193  0.2274  1341.8044  0.183967 -387.090503 -387.082323 -387.081379 -387.124339  31.452 -2038.445416 -2051.977020 -2063.831920 -1897.051951
51425    gdb_51426                 O=CCC1C2CC1OC2       4.00798    0.968460    0.942580   1.0419   75.66 -0.2401 -0.0253  0.2148  1292.2651  0.159720 -423.005706 -422.997749 -422.996805 -423.039482  30.052 -1848.901303 -1860.795108 -1871.464016 -1720.585125
51426    gdb_51427                 O=CCC1C2CCC1O2       3.46339    1.060910    1.030720   1.9766   74.95 -0.2495 -0.0269  0.2225  1227.0951  0.159881 -423.012331 -423.004356 -423.003412 -423.046267  30.057 -1853.058550 -1864.941060 -1875.609968 -1724.842773
51427    gdb_51428                 O=CCN1C2CC1CC2       4.04516    0.967800    0.940790   3.0518   79.64 -0.2243 -0.0215  0.2027  1319.3144  0.171657 -403.121217 -403.113139 -403.112195 -403.154661  30.988 -1909.114556 -1921.820986 -1933.082890 -1773.852481
51428    gdb_51429                 O=CNC1C2CC1CC2       3.61710    1.053440    0.990700   3.7295   80.84 -0.2408  0.0333  0.2741  1272.6505  0.173840 -403.164287 -403.156361 -403.155417 -403.197916  30.740 -1936.141369 -1948.943180 -1960.205084 -1800.995383
51429    gdb_51430                 O=CNC1C2CC1OC2       3.80033    1.179400    1.080980   4.6699   72.39 -0.2392  0.0224  0.2616  1145.2342  0.149411 -439.078970 -439.071307 -439.070363 -439.111950  29.282 -1746.270951 -1757.460064 -1767.535976 -1623.832650
51430    gdb_51431                 O=CNC1C2CCC1O2       3.72925    1.088750    1.018340   4.0404   73.03 -0.2563  0.0203  0.2766  1206.7610  0.149568 -439.088391 -439.080681 -439.079737 -439.121592  29.369 -1752.182713 -1763.342333 -1773.418245 -1629.883091
51431    gdb_51432                 O=COC1C2CC1CC2       4.46250    0.938310    0.928480   4.0590   77.09 -0.2753  0.0090  0.2843  1319.7284  0.160818 -423.038193 -423.030373 -423.029429 -423.071884  29.653 -1869.287188 -1881.266962 -1891.935870 -1740.917671
51432    gdb_51433                 O=COC1C2CC1OC2       4.70984    0.949290    0.934290   2.8898   69.91 -0.2508  0.0006  0.2514  1268.6879  0.136431 -458.951857 -458.944241 -458.943297 -458.985364  28.297 -1678.777338 -1689.107391 -1698.590307 -1563.407298
51433    gdb_51434                 O=COC1C2CCC1O2       3.97131    1.034370    0.986360   2.0153   69.38 -0.2665 -0.0009  0.2656  1220.5569  0.136641 -458.962357 -458.954768 -458.953823 -458.995413  28.284 -1685.366182 -1695.713178 -1705.195467 -1569.713136
51434    gdb_51435              N=C1C(OC=O)C2CN12       3.41903    1.078840    0.907690   2.6994   69.00 -0.2644 -0.0192  0.2452  1240.6118  0.111916 -453.909874 -453.901922 -453.900977 -453.943504  28.439 -1491.900137 -1500.241615 -1508.537911 -1389.618053
51435    gdb_51436                N=COC1C2CC2C1=O       3.08085    1.217290    0.980870   3.2809   72.12 -0.2422 -0.0313  0.2109  1195.0342  0.123626 -437.863565 -437.855346 -437.854402 -437.897452  29.526 -1611.444995 -1620.508107 -1629.398027 -1502.946806
51436    gdb_51437                N=COC1C2CN2C1=N       3.39980    1.085900    0.913630   3.7777   73.64 -0.2585 -0.0119  0.2466  1262.4860  0.124126 -434.007144 -433.998964 -433.998019 -434.041319  29.441 -1540.666999 -1549.753957 -1558.643250 -1431.989343
51437    gdb_51438                N=COC1C2CN2C1=O       3.32480    1.174520    0.973500   2.5169   68.03 -0.2525 -0.0343  0.2182  1185.8225  0.111859 -453.906456 -453.898321 -453.897377 -453.940556  28.676 -1489.755312 -1497.981955 -1506.278879 -1387.768156
51438    gdb_51439                N=COC1C2NC2C1=O       3.15841    1.211390    0.975020   4.4929   68.67 -0.2434 -0.0416  0.2018  1181.4196  0.111679 -453.891461 -453.883309 -453.882365 -453.925351  28.939 -1480.345814 -1488.561790 -1496.858714 -1378.226882
51439    gdb_51440                N=COC1C2OC2C1=O       3.20867    1.212730    0.978480   3.9929   64.79 -0.2512 -0.0532  0.1980  1161.1818  0.098893 -473.771018 -473.762953 -473.762008 -473.804972  28.122 -1417.037686 -1424.419702 -1432.123003 -1321.696479
51440    gdb_51441                O=CCC1C2CC2C1=O       3.22320    1.083650    0.887430   4.5956   73.50 -0.2468 -0.0249  0.2219  1282.7805  0.134401 -421.821887 -421.813440 -421.812495 -421.856148  30.485 -1733.895846 -1743.705066 -1753.187355 -1619.254972
51441    gdb_51442                O=CCC1C2CN2C1=O       3.44355    1.070800    0.894170   3.9050   69.12 -0.2566 -0.0325  0.2242  1257.4408  0.122986 -437.866734 -437.858472 -437.857527 -437.900714  29.499 -1613.433571 -1622.469700 -1631.358993 -1504.993740
51442    gdb_51443                O=CCC1C2NC2C1=O       3.20693    1.106770    0.901440   5.3791   70.14 -0.2434 -0.0334  0.2100  1249.6810  0.122742 -437.855702 -437.847374 -437.846429 -437.889808  29.788 -1606.510891 -1615.505605 -1624.394898 -1498.150127
51443    gdb_51444                O=CCC1C2OC2C1=O       3.24464    1.110670    0.905390   3.9020   66.07 -0.2508 -0.0459  0.2049  1227.3258  0.109961 -457.735780 -457.727545 -457.726601 -457.769871  28.999 -1543.529695 -1551.694215 -1559.991139 -1441.897083
51444    gdb_51445                O=CCC1N2CC2C1=O       3.25618    1.083110    0.891680   1.2410   70.78 -0.2495 -0.0405  0.2090  1258.1058  0.122578 -437.857440 -437.849197 -437.848253 -437.891475  29.570 -1607.601502 -1616.649554 -1625.539474 -1499.196185
51445    gdb_51446                O=CCN1C2CC2C1=O       2.83270    1.238410    1.003700   2.9438   70.74 -0.2414 -0.0390  0.2024  1173.9586  0.122973 -437.876057 -437.867811 -437.866867 -437.910214  29.543 -1619.283837 -1628.330007 -1637.219927 -1510.955076
51446    gdb_51447                O=CNC1C2CC2C1=O       3.01086    1.158900    0.964580   4.3123   71.98 -0.2440 -0.0265  0.2175  1214.9383  0.124219 -437.895488 -437.887321 -437.886377 -437.929467  29.620 -1631.476964 -1640.572707 -1649.462627 -1523.036507
51447    gdb_51448                O=CNC1C2CN2C1=O       3.24498    1.135770    0.969750   4.4138   67.68 -0.2573 -0.0289  0.2284  1193.5472  0.112638 -453.939771 -453.931761 -453.930817 -453.973493  28.689 -1510.660774 -1518.965856 -1527.262780 -1408.436420
51448    gdb_51449                O=CNC1C2NC2C1=O       3.05016    1.185460    0.973930   5.0456   68.64 -0.2375 -0.0337  0.2038  1183.5488  0.112715 -453.930203 -453.922243 -453.921299 -453.963694  28.783 -1504.656768 -1512.993225 -1521.290149 -1402.287460
51449    gdb_51450                O=CNC1C2OC2C1=O       3.10460    1.182970    0.976920   3.2460   64.73 -0.2445 -0.0461  0.1984  1164.2033  0.099842 -473.809264 -473.801373 -473.800429 -473.842792  28.051 -1441.037395 -1448.528598 -1456.232526 -1345.428869
51450    gdb_51451                O=COC1C2CC2C1=O       3.17529    1.114290    0.911970   4.9140   68.53 -0.2544 -0.0351  0.2194  1237.3101  0.111269 -457.766073 -457.758051 -457.757107 -457.800113  28.525 -1562.538826 -1570.837005 -1579.133929 -1460.874210
51451    gdb_51452                O=COC1C2CN2C1=O       3.42237    1.089630    0.914980   3.7662   64.26 -0.2669 -0.0394  0.2275  1217.6390  0.099593 -473.808677 -473.800800 -473.799855 -473.842425  27.650 -1440.669048 -1448.169035 -1455.872336 -1345.198573
51452    gdb_51453                O=COC1C2NC2C1=O       2.77667    1.335670    1.116800   5.9968   63.73 -0.2598 -0.0486  0.2112  1075.9672  0.099656 -473.796060 -473.788247 -473.787302 -473.829190  27.895 -1432.751767 -1440.291915 -1447.995215 -1336.893492
51453    gdb_51454                O=COC1C2OC2C1=O       3.29961    1.114320    0.914470   5.2049   61.27 -0.2602 -0.0563  0.2040  1199.6008  0.086542 -493.673335 -493.665464 -493.664520 -493.707406  27.133 -1368.011663 -1374.626863 -1381.737795 -1279.481438
51454    gdb_51455                N=COC1C2CC=CC12       3.13295    1.252130    1.171970   3.1372   78.41 -0.2336  0.0069  0.2405  1128.7034  0.148627 -401.935795 -401.927915 -401.926971 -401.968793  29.878 -1793.103202 -1804.156773 -1814.232685 -1670.932220
51455    gdb_51456                N=COC1C2OC=NC12       3.45455    1.300530    1.220750   3.1029   66.32 -0.2554  0.0001  0.2555  1040.7273  0.113550 -453.918934 -453.911563 -453.910619 -453.951536  26.986 -1497.585369 -1506.291429 -1514.588353 -1394.658205
51456    gdb_51457                O=CCC1C2C=CCN12       3.11395    1.284720    1.149180   2.6445   76.65 -0.2205 -0.0273  0.1932  1113.2346  0.147783 -401.930288 -401.922331 -401.921386 -401.963593  29.908 -1789.647510 -1800.652763 -1810.728048 -1667.669173
51457    gdb_51458                O=CCC1C2CC=CC12       3.58070    0.988830    0.959810   3.0632   80.82 -0.2364 -0.0166  0.2197  1294.6044  0.159542 -385.895028 -385.886844 -385.885900 -385.928853  30.810 -1916.125714 -1927.877703 -1938.546611 -1788.096308
51458    gdb_51459                O=CCC1C2OC=NC12       3.77596    1.080880    1.033460   2.3826   68.60 -0.2457 -0.0236  0.2221  1165.8887  0.124468 -437.881510 -437.873833 -437.872889 -437.914936  27.942 -1622.705644 -1632.108866 -1640.998786 -1513.918173
51459    gdb_51460                O=CCN1C2CC=CC12       3.42738    1.070950    1.020420   3.1910   77.01 -0.2376 -0.0211  0.2166  1225.4322  0.147185 -401.928784 -401.920710 -401.919766 -401.962495  30.156 -1788.703737 -1799.635571 -1809.711483 -1666.980169
51460    gdb_51461                O=CNC1C2CC=CC12       3.71344    1.067340    1.057350   3.8948   78.91 -0.2288  0.0035  0.2322  1203.9132  0.149254 -401.968611 -401.960753 -401.959809 -402.001882  29.950 -1813.695538 -1824.762914 -1834.838826 -1691.695866
51461    gdb_51462                O=CNC1C2OC=NC12       3.68665    1.216210    1.197250   3.9531   65.65 -0.2461 -0.0012  0.2449  1054.2137  0.114019 -453.951939 -453.944515 -453.943570 -453.984925  27.190 -1518.296304 -1526.969105 -1535.265402 -1415.610103
51462    gdb_51463                O=COC1C2CC=CC12       3.08480    1.287770    1.192450   3.8615   73.38 -0.2423 -0.0047  0.2376  1089.9220  0.136403 -421.839004 -421.831322 -421.830377 -421.871756  28.889 -1744.636917 -1754.926182 -1764.408471 -1629.049132
51463    gdb_51464                O=COC1C2OC=NC12       3.42337    1.324150    1.233830   4.0592   61.48 -0.2630 -0.0104  0.2526  1008.6428  0.101296 -473.821418 -473.814240 -473.813296 -473.853760  26.010 -1448.664140 -1456.602756 -1464.306684 -1352.311388
51464    gdb_51465                 N=COC1C2CCCC12       2.98238    1.195190    1.123940   3.2122   80.31 -0.2505  0.0212  0.2717  1196.8040  0.172712 -403.144590 -403.136201 -403.135257 -403.178494  31.384 -1923.781324 -1936.292599 -1947.554503 -1788.807903
51465    gdb_51466                 N=COC1C2CCOC12       3.17545    1.188460    1.122890   4.0216   73.19 -0.2368  0.0163  0.2531  1158.3520  0.148504 -439.057084 -439.048913 -439.047968 -439.090895  29.869 -1732.537289 -1743.407627 -1753.482912 -1610.620448
51466    gdb_51467                 N=COC1C2COCC12       3.12923    1.220000    1.143880   4.3421   73.82 -0.2451  0.0204  0.2656  1145.4023  0.148512 -439.060622 -439.052492 -439.051548 -439.094150  29.753 -1734.757416 -1745.653482 -1755.729394 -1612.662989
51467    gdb_51468                 N=COC1C2OCOC12       3.23437    1.300510    1.205910   3.4478   65.90 -0.2383  0.0170  0.2553  1063.8006  0.124296 -474.973195 -474.965299 -474.964355 -475.006572  28.329 -1543.562953 -1552.828124 -1561.718044 -1434.488712
51468    gdb_51469                 O=CCC1C2CCCC12       2.82899    1.163530    1.056110   2.6489   81.94 -0.2426 -0.0171  0.2255  1242.9784  0.183514 -387.100214 -387.091446 -387.090502 -387.135426  32.383 -2044.539156 -2057.701785 -2069.556685 -1904.009143
51469    gdb_51470                 O=CCC1C2CCCN12       2.93284    1.192340    1.082090   2.6821   78.35 -0.2275 -0.0239  0.2035  1202.2347  0.171703 -403.136903 -403.128343 -403.127398 -403.171346  31.557 -1918.957663 -1931.361633 -1942.622909 -1784.322469
51470    gdb_51471                 O=CCC1C2CCOC12       2.69443    1.460210    1.260320   3.5152   74.23 -0.2355 -0.0085  0.2271  1068.0382  0.159732 -423.017452 -423.009220 -423.008275 -423.050787  30.686 -1856.272023 -1867.993264 -1878.661545 -1727.679114
51471    gdb_51472                 O=CCC1C2COCC12       3.45041    0.999290    0.969320   3.4263   75.84 -0.2441 -0.0176  0.2264  1284.1269  0.159706 -423.022940 -423.014643 -423.013699 -423.056801  30.609 -1859.715793 -1871.396245 -1882.065153 -1731.452953
51472    gdb_51473                 O=CCC1C2OCOC12       2.88094    1.381990    1.212360   3.7134   67.60 -0.2410 -0.0093  0.2318  1062.2861  0.135216 -458.937587 -458.929517 -458.928572 -458.971702  29.182 -1669.822784 -1679.867948 -1689.350237 -1554.834270
51473    gdb_51474                 O=CCN1C2CCCC12       3.38194    0.963370    0.941010   3.5048   79.40 -0.2299 -0.0190  0.2110  1341.8824  0.171090 -403.136508 -403.127882 -403.126938 -403.171523  31.762 -1918.709796 -1931.072351 -1942.334255 -1784.433538
51474    gdb_51475                 O=CCN1C2COCC12       3.32221    1.086030    1.027810   3.4311   72.42 -0.2384 -0.0225  0.2159  1215.3156  0.147389 -439.056386 -439.048182 -439.047237 -439.090283  29.906 -1732.099288 -1742.948918 -1753.024203 -1610.236412
51475    gdb_51476                 O=CNC1C2CCCC12       2.96975    1.254580    1.200270   3.5631   78.74 -0.2425  0.0286  0.2712  1141.9626  0.173326 -403.174883 -403.166549 -403.165605 -403.208579  31.472 -1942.790454 -1955.336242 -1966.598146 -1807.686512
51476    gdb_51477                 O=CNC1C2CCOC12       3.60462    1.075630    1.063960   3.3438   73.24 -0.2377  0.0294  0.2671  1198.5135  0.149266 -439.092716 -439.084718 -439.083774 -439.126225  29.758 -1754.896689 -1765.875587 -1775.951499 -1632.790341
51477    gdb_51478                 O=CNC1C2COCC12       3.66245    1.067770    1.036700   3.5123   73.99 -0.2372  0.0323  0.2695  1209.9156  0.149675 -439.097888 -439.090032 -439.089088 -439.131021  29.552 -1758.142166 -1769.210170 -1779.286082 -1635.799874
51478    gdb_51479                 O=CNC1C2OCOC12       3.93485    1.070240    1.061650   3.6648   66.43 -0.2388  0.0273  0.2661  1163.8422  0.125017 -475.009092 -475.001311 -475.000367 -475.042732  28.254 -1566.088644 -1575.425978 -1584.315898 -1457.179437
51479    gdb_51480                 O=COC1C2CCCC12       2.99952    1.189160    1.118560   3.8856   75.43 -0.2712  0.0028  0.2740  1175.7680  0.160472 -423.047536 -423.039331 -423.038387 -423.081218  30.414 -1875.150004 -1886.888188 -1897.557096 -1746.774840
51480    gdb_51481                 O=COC1C2CCOC12       3.01631    1.332580    1.221170   4.0897   67.99 -0.2454  0.0059  0.2514  1068.3751  0.136335 -458.962501 -458.954545 -458.953601 -458.995773  28.875 -1685.456544 -1695.573244 -1705.056160 -1569.939039
51481    gdb_51482                 O=COC1C2COCC12       3.10650    1.242530    1.157640   4.9859   68.81 -0.2561  0.0027  0.2588  1110.6065  0.136334 -458.963729 -458.955825 -458.954881 -458.996927  28.748 -1686.227125 -1696.376455 -1705.859371 -1570.663185
51482    gdb_51483                 O=COC1C2OCOC12       3.23414    1.313160    1.212120   3.9430   61.16 -0.2483 -0.0015  0.2468  1035.8885  0.111929 -494.875896 -494.868131 -494.867187 -494.909119  27.400 -1494.777894 -1503.236715 -1511.533639 -1392.344580
51483    gdb_51484                N=COC1C=CC2CC12       3.97139    1.079910    0.943950   3.5162   79.70 -0.2404 -0.0003  0.2402  1256.9716  0.148552 -401.936101 -401.928120 -401.927176 -401.969584  30.068 -1793.295220 -1804.285413 -1814.361325 -1671.428580
51484    gdb_51485                N=COC1C=CC2NC12       4.13062    1.066750    0.934800   4.8140   76.47 -0.2393 -0.0068  0.2324  1249.7715  0.136969 -417.970102 -417.962225 -417.961281 -418.003652  29.298 -1666.026982 -1676.193256 -1685.676172 -1550.579759
51485    gdb_51486                N=COC1C=CC2OC12       4.24665    1.063460    0.935450   4.7020   72.48 -0.2555 -0.0210  0.2345  1233.5317  0.124163 -437.852014 -437.844215 -437.843271 -437.885574  28.556 -1604.196638 -1613.523304 -1622.413224 -1495.493254
51486    gdb_51487                O=CCC1C=CC2CC12       3.88524    1.003440    0.898440   2.9264   81.05 -0.2360 -0.0213  0.2147  1314.9980  0.159376 -385.893620 -385.885417 -385.884472 -385.927346  30.971 -1915.242182 -1926.982248 -1937.650528 -1787.150652
51487    gdb_51488                O=CCC1C=CC2CN12       3.72529    1.140950    0.965830   3.4097   77.56 -0.2301 -0.0180  0.2121  1212.2784  0.147519 -401.931303 -401.923300 -401.922355 -401.964695  30.100 -1790.284432 -1801.260819 -1811.336104 -1668.360688
51488    gdb_51489                O=CCC1C=CC2NC12       4.17661    0.987030    0.873150   3.5694   78.06 -0.2419 -0.0206  0.2214  1310.8613  0.148152 -401.932166 -401.924115 -401.923171 -401.965881  30.078 -1790.825972 -1801.772239 -1811.848151 -1669.104914
51489    gdb_51490                O=CCC1C=CC2OC12       3.92476    1.039690    0.928210   3.3327   73.40 -0.2520 -0.0270  0.2250  1248.8088  0.135117 -421.815546 -421.807530 -421.806586 -421.849419  29.404 -1729.916811 -1739.996488 -1749.479404 -1615.032463
51490    gdb_51491                O=CNC1C=CC2CC12       3.92901    1.060680    0.955090   3.7861   79.09 -0.2345  0.0047  0.2392  1249.8645  0.149282 -401.968201 -401.960250 -401.959306 -402.001814  30.150 -1813.438259 -1824.447277 -1834.523189 -1691.653195
51491    gdb_51492                O=CNC1C=CC2NC12       4.02952    1.092160    0.971290   3.8959   75.50 -0.2366 -0.0031  0.2335  1209.8293  0.138167 -418.008992 -418.001300 -418.000356 -418.042127  29.078 -1690.430807 -1700.713170 -1710.196086 -1574.723168
51492    gdb_51493                O=CNC1C=CC2OC12       4.10551    1.094380    0.977280   2.7631   71.38 -0.2492 -0.0173  0.2319  1188.5928  0.125250 -437.890600 -437.882962 -437.882018 -437.923744  28.426 -1628.409700 -1637.837396 -1646.727316 -1519.445273
51493    gdb_51494                O=COC1C=CC2CC12       4.14793    1.030770    0.912560   4.2526   75.47 -0.2477 -0.0076  0.2402  1264.2791  0.136316 -421.840028 -421.832233 -421.831289 -421.873497  29.068 -1745.279487 -1755.497843 -1764.980759 -1630.141625
51494    gdb_51495                O=COC1C=CC2NC12       3.39978    1.246400    1.138460   5.5367   70.27 -0.2465 -0.0211  0.2255  1089.8988  0.125232 -437.875544 -437.868026 -437.867082 -437.907998  28.246 -1618.961925 -1628.464921 -1637.354841 -1509.564516
51495    gdb_51496                O=COC1C=CC2OC12       4.41246    1.024120    0.909760   5.1376   68.07 -0.2684 -0.0281  0.2403  1233.0725  0.111990 -457.755779 -457.748200 -457.747256 -457.789048  27.530 -1556.079248 -1564.655413 -1572.952337 -1453.930823
51496    gdb_51497                 N=C1CN=CN1CC=O       3.24131    1.106020    0.883650   1.8440   72.81 -0.2335 -0.0395  0.1940  1267.3174  0.124347 -434.092843 -434.084412 -434.083468 -434.127676  29.555 -1594.443893 -1603.373346 -1612.263266 -1486.179138
51497    gdb_51498                 N=C1NC=NC1CC=O       3.29068    1.076050    0.858040   5.4278   72.69 -0.2411 -0.0232  0.2179  1286.7425  0.124381 -434.095858 -434.087407 -434.086463 -434.130059  30.038 -1596.335833 -1605.252736 -1614.142656 -1487.674492
51498    gdb_51499                 N=COC1C=CCC1=O       3.45913    1.160360    0.915100   4.2081   73.88 -0.2440 -0.0422  0.2018  1238.9838  0.123512 -437.902245 -437.893933 -437.892989 -437.936255  29.834 -1635.717043 -1644.721797 -1653.611717 -1527.296038
51499    gdb_51500                 N=COC1C=CNC1=O       3.47876    1.196720    0.935150   4.5323   69.95 -0.2373 -0.0332  0.2041  1194.1867  0.112796 -453.972213 -453.964063 -453.963118 -454.005723  29.372 -1531.018421 -1539.235651 -1547.531948 -1428.661035
51500    gdb_51501                 O=CCC1C=CCC1=O       3.14244    1.053770    0.829600   2.7147   75.60 -0.2491 -0.0349  0.2142  1336.8532  0.134334 -421.865046 -421.856479 -421.855535 -421.899696  30.644 -1760.978507 -1770.712426 -1780.195342 -1646.581733
51501    gdb_51502                 O=CCC1C=CNC1=O       3.24757    1.063960    0.841890   3.4668   71.77 -0.2282 -0.0300  0.1982  1298.0988  0.123668 -437.936998 -437.928581 -437.927637 -437.971249  30.167 -1657.524863 -1666.463729 -1675.353649 -1549.255088
51502    gdb_51503                 O=CCC1N=CNC1=O       3.37417    1.060130    0.837150   5.0751   67.36 -0.2464 -0.0322  0.2142  1283.6448  0.112433 -453.997939 -453.989667 -453.988723 -454.032307  28.879 -1547.161718 -1555.302392 -1563.599316 -1445.342735
51503    gdb_51504                 O=CCC1N=COC1=O       3.49450    1.051570    0.839080   2.9290   62.97 -0.2605 -0.0440  0.2165  1265.6556  0.099993 -473.872278 -473.864258 -473.863314 -473.906539  27.560 -1480.579248 -1487.989501 -1495.693429 -1385.430685
51504    gdb_51505               C1C=CN(C1=O)CC=O       3.24883    1.101280    0.873380   3.1584   72.44 -0.2229 -0.0394  0.1835  1277.0987  0.123172 -437.934709 -437.926297 -437.925353 -437.968994  29.949 -1656.088495 -1665.030498 -1673.920418 -1547.840055
51505    gdb_51506             C1C(=O)N(C=N1)CC=O       3.28216    1.100230    0.876120   1.0265   67.97 -0.2559 -0.0497  0.2062  1255.8420  0.112033 -453.994037 -453.985814 -453.984870 -454.028283  28.601 -1544.713177 -1552.884600 -1561.181524 -1442.817639
51506    gdb_51507                 O=CNC1C=CCC1=O       3.13443    1.168220    0.942560   3.9499   73.05 -0.2463 -0.0306  0.2156  1223.4226  0.124217 -437.935987 -437.927688 -437.926744 -437.970399  29.840 -1656.890451 -1665.903363 -1674.793283 -1548.721705
51507    gdb_51508                 O=CNC1C=CNC1=O       3.18798    1.199200    0.958520   5.2635   69.45 -0.2297 -0.0202  0.2095  1182.0026  0.113455 -454.006258 -453.998092 -453.997148 -454.040190  29.398 -1552.381965 -1560.589155 -1568.886079 -1450.289388
51508    gdb_51509                 O=COC1C=CCC1=O       3.51241    1.147850    0.907970   5.5287   69.13 -0.2595 -0.0485  0.2110  1220.0521  0.111295 -457.805435 -457.797324 -457.796379 -457.839189  28.818 -1587.238835 -1595.481166 -1603.777462 -1485.394752
51509    gdb_51510                 O=COC1C=CNC1=O       3.52346    1.182390    0.927810   6.0194   65.35 -0.2433 -0.0397  0.2036  1176.1379  0.100540 -473.875327 -473.867354 -473.866410 -473.908691  28.361 -1482.492523 -1489.932269 -1497.636197 -1386.781085
51510    gdb_51511               N=C1OC(CC=O)C=C1       4.04161    0.944720    0.798820   2.2864   74.81 -0.2533 -0.0426  0.2107  1363.9520  0.123806 -437.915673 -437.907450 -437.906506 -437.949806  29.496 -1644.143233 -1653.203836 -1662.093756 -1535.799412
51511    gdb_51512               N=C1OC(OC=O)C=C1       4.33502    0.967010    0.839590   3.4292   68.76 -0.2755 -0.0568  0.2187  1295.5443  0.100700 -473.862604 -473.854875 -473.853931 -473.895957  27.522 -1474.508726 -1482.101584 -1489.805512 -1378.790385
51512    gdb_51513               N=COC1CC(=O)C=C1       5.07646    0.837460    0.750420   3.5334   75.60 -0.2500 -0.0606  0.1893  1446.6524  0.123933 -437.911714 -437.903423 -437.902479 -437.946255  29.612 -1641.658925 -1650.676857 -1659.566777 -1533.571128
51513    gdb_51514               N=COC1OC(=N)C=C1       4.18485    0.990290    0.852980   3.3231   73.25 -0.2702 -0.0502  0.2200  1306.9061  0.112978 -453.960601 -453.952687 -453.951742 -453.994140  28.497 -1523.731787 -1532.097109 -1540.393405 -1421.392599
51514    gdb_51515               O=CCC1CC(=O)C=C1       4.85916    0.839500    0.757180   2.5058   76.31 -0.2443 -0.0537  0.1906  1438.5619  0.134913 -421.870202 -421.861626 -421.860682 -421.905353  30.429 -1764.213943 -1773.942215 -1783.425131 -1650.131552
51515    gdb_51516               O=CCC1NC(=O)C=C1       3.38618    1.122480    0.894450   5.3735   72.07 -0.2430 -0.0403  0.2027  1245.4108  0.124072 -437.942588 -437.934426 -437.933482 -437.976050  29.769 -1661.032638 -1670.131519 -1679.021439 -1552.267758
51516    gdb_51517               O=CNC1CC(=O)C=C1       4.77459    0.867110    0.796250   3.1885   74.69 -0.2467 -0.0585  0.1882  1383.6025  0.124817 -437.944098 -437.935865 -437.934921 -437.978407  29.615 -1661.980177 -1671.034504 -1679.924424 -1553.746797
51517    gdb_51518               O=COC1CC(=O)C=C1       5.33668    0.819630    0.741170   3.0120   70.97 -0.2573 -0.0671  0.1902  1431.5639  0.111733 -457.814942 -457.806852 -457.805908 -457.849164  28.597 -1593.204563 -1601.460071 -1609.756995 -1491.654154
51518    gdb_51519                N=COC1CC(C1)C#C       5.24252    0.722060    0.704310   2.6699   81.91 -0.2579  0.0231  0.2810  1608.1148  0.146068 -401.899527 -401.890331 -401.889387 -401.934993  33.224 -1770.344706 -1780.572475 -1790.648387 -1649.722416
51519    gdb_51520                N=COC1CC(C1)C#N       5.43438    0.714920    0.701160   0.9828   76.72 -0.2716  0.0136  0.2852  1585.3110  0.135773 -418.007210 -417.998352 -417.997408 -418.042888  31.121 -1689.312586 -1698.863273 -1708.346189 -1575.200702
51520    gdb_51521                O=CCC1CC(C1)C#C       4.80532    0.743730    0.687600   2.4596   83.38 -0.2518 -0.0257  0.2261  1610.5339  0.156997 -385.855161 -385.845719 -385.844775 -385.890733  34.091 -1891.108813 -1902.071395 -1912.740303 -1764.175665
51521    gdb_51522                O=CCC1CC(C1)C#N       4.41437    0.741720    0.705860   3.0718   77.49 -0.2601 -0.0330  0.2271  1572.4433  0.146771 -401.963275 -401.954223 -401.953278 -401.998692  31.934 -1810.347150 -1820.665280 -1830.740565 -1689.694112
51522    gdb_51523                O=CCC1CC(N1)C#N       4.33927    0.854600    0.757290   5.5688   74.42 -0.2543 -0.0478  0.2065  1441.0875  0.135663 -418.001968 -417.993124 -417.992180 -418.036626  31.167 -1686.023184 -1695.582656 -1705.065572 -1571.271241
51523    gdb_51524                O=CCC1CC(O1)C#C       5.62983    0.722580    0.680010   3.4221   76.23 -0.2493 -0.0264  0.2230  1599.0622  0.132975 -421.777045 -421.767781 -421.766837 -421.812844  32.462 -1705.757087 -1715.053633 -1724.536549 -1592.081322
51524    gdb_51525                O=CCC1CC(O1)C#N       5.54258    0.724340    0.682790   3.7722   70.74 -0.2610 -0.0382  0.2228  1566.3118  0.122653 -437.881558 -437.872651 -437.871707 -437.917081  30.446 -1622.735764 -1631.367150 -1640.257070 -1515.264180
51525    gdb_51526                C#CC1CN(C1)CC=O       5.38428    0.695560    0.667540   2.4352   80.47 -0.2356 -0.0284  0.2072  1650.1201  0.145099 -401.890653 -401.881388 -401.880443 -401.925781  33.182 -1764.776191 -1774.960662 -1785.035947 -1643.941803
51526    gdb_51527                C1C(CN1CC=O)C#N       5.43850    0.694950    0.667020   3.0543   75.15 -0.2519 -0.0385  0.2134  1619.1986  0.134891 -417.997259 -417.988355 -417.987411 -418.032238  31.075 -1683.068244 -1692.590066 -1702.072982 -1568.517731
51527    gdb_51528                O=CNC1CC(C1)C#C       3.63241    0.842650    0.767450   3.8005   80.69 -0.2518  0.0253  0.2771  1489.4541  0.146890 -401.930011 -401.920915 -401.919971 -401.964966  33.248 -1789.473690 -1799.764210 -1809.840122 -1668.530743
51528    gdb_51529                O=CNC1CC(C1)C#N       3.76836    0.830070    0.763160   6.3910   75.45 -0.2641  0.0127  0.2768  1469.4507  0.136651 -418.037399 -418.028664 -418.027720 -418.072199  31.148 -1708.256456 -1717.884326 -1727.367242 -1593.593618
51529    gdb_51530                O=COC1CC(C1)C#C       5.26515    0.713940    0.698340   3.3791   77.00 -0.2692  0.0058  0.2750  1588.6997  0.133874 -421.803020 -421.794043 -421.793099 -421.837997  32.208 -1722.056633 -1731.533274 -1741.016190 -1607.865056
51530    gdb_51531                O=COC1CC(C1)C#N       5.48079    0.707300    0.695850   1.5785   71.81 -0.2910 -0.0050  0.2860  1564.4049  0.123600 -437.910047 -437.901429 -437.900485 -437.944856  30.114 -1640.612868 -1649.425604 -1658.315524 -1532.693243
51531    gdb_51532                N=COC1CC(C1)C=O       6.81613    0.646110    0.635540   2.1835   77.16 -0.2576 -0.0294  0.2282  1716.7930  0.145829 -439.076567 -439.067305 -439.066361 -439.112763  32.171 -1744.763047 -1754.948773 -1765.024685 -1624.342815
51532    gdb_51533                N=COC1CN(C1)C=O       7.30103    0.668510    0.641800   4.7969   75.24 -0.2501  0.0082  0.2583  1678.5426  0.135061 -455.141513 -455.132298 -455.131354 -455.178517  30.908 -1636.913075 -1646.239114 -1655.722030 -1523.377244
51533    gdb_51534                O=CCC1CC(C1)C=O       4.33562    0.722170    0.668550   3.6533   77.89 -0.2517 -0.0332  0.2185  1642.5162  0.156931 -423.032522 -423.023074 -423.022130 -423.068874  32.880 -1865.728584 -1876.686774 -1887.355682 -1739.028869
51534    gdb_51535                O=CCC1CC(O1)C=O       5.91015    0.699030    0.667540   2.1471   70.07 -0.2518 -0.0409  0.2109  1613.0164  0.132661 -458.955911 -458.946607 -458.945663 -458.992223  31.411 -1681.321259 -1690.592077 -1700.074993 -1567.711382
51535    gdb_51536                C1C(CN1C=O)CC=O       4.96001    0.729680    0.683550   3.4438   75.69 -0.2464 -0.0380  0.2084  1599.2529  0.146226 -439.099986 -439.090539 -439.089595 -439.137549  31.634 -1759.458680 -1769.528317 -1779.604229 -1639.896253
51536    gdb_51537                C1C(CN1CC=O)C=O       5.92301    0.650430    0.622940   1.6271   75.22 -0.2434 -0.0381  0.2054  1719.6933  0.145009 -439.067319 -439.058040 -439.057095 -439.103100  32.002 -1738.959843 -1749.134902 -1759.210186 -1618.279195
51537    gdb_51538                O=CNC1CC(C1)C=O       4.51062    0.726980    0.695500   4.1632   75.81 -0.2530 -0.0265  0.2265  1596.3620  0.146819 -439.107555 -439.098433 -439.097489 -439.142984  32.154 -1764.208296 -1774.481873 -1784.557785 -1643.306764
51538    gdb_51539                C1C(CN1C=O)NC=O       6.39197    0.693790    0.672130   3.2245   73.95 -0.2503  0.0126  0.2629  1612.6680  0.135912 -455.173882 -455.164742 -455.163798 -455.210530  30.944 -1657.224914 -1666.598016 -1676.080932 -1543.465690
51539    gdb_51540                O=COC1CC(C1)C=O       4.62643    0.757490    0.724760   3.5930   71.47 -0.2666 -0.0371  0.2294  1529.0668  0.133964 -458.981812 -458.972875 -458.971931 -459.017229  30.908 -1697.574370 -1707.075484 -1716.558400 -1583.402872
51540    gdb_51541                C1C(CN1C=O)OC=O       7.07304    0.665860    0.637000   3.5755   70.45 -0.2558 -0.0089  0.2469  1654.9715  0.122868 -475.044318 -475.035320 -475.034376 -475.080969  29.893 -1588.193276 -1596.766932 -1605.656852 -1481.173499
51541    gdb_51542                 N=COC1CC11CCC1       2.87048    1.096780    0.916540   3.4233   82.12 -0.2490  0.0205  0.2695  1338.8474  0.170285 -403.115260 -403.106220 -403.105276 -403.150094  33.147 -1905.376485 -1917.479251 -1928.741155 -1770.986648
51542    gdb_51543                 N=COC1CC11CCO1       3.16833    1.052830    0.903440   2.4227   74.83 -0.2303  0.0161  0.2464  1316.0666  0.146232 -439.035559 -439.026699 -439.025755 -439.070442  31.630 -1719.030158 -1729.468142 -1739.544054 -1597.786006
51543    gdb_51544                 N=COC1CC11COC1       4.41008    0.865640    0.795380   4.0913   75.42 -0.2493  0.0142  0.2635  1440.7407  0.146517 -439.031374 -439.022566 -439.021621 -439.066018  31.337 -1716.404032 -1726.874648 -1736.949932 -1595.009906
51544    gdb_51545                 O=CCC1CC11CCC1       4.70554    0.748210    0.719200   3.0313   84.93 -0.2419 -0.0177  0.2242  1620.1473  0.181220 -387.075627 -387.066302 -387.065358 -387.111019  34.030 -2029.110592 -2041.923699 -2053.778599 -1888.693531
51545    gdb_51546                 O=CCC1CC11CCO1       4.74116    0.791550    0.761230   2.3649   77.47 -0.2295 -0.0210  0.2086  1512.2837  0.157144 -422.996842 -422.987710 -422.986766 -423.032358  32.508 -1843.339063 -1854.495545 -1865.164453 -1716.114751
51546    gdb_51547                 O=CCC1CC11COC1       4.65975    0.776330    0.743040   1.7749   77.00 -0.2474 -0.0247  0.2227  1529.4258  0.157409 -422.991776 -422.982696 -422.981751 -423.027126  32.211 -1840.160102 -1851.349215 -1862.017496 -1712.831624
51547    gdb_51548                 O=CCC1NC11CCC1       4.57831    0.775720    0.741170   3.4299   81.47 -0.2368 -0.0179  0.2188  1568.1097  0.170008 -403.121630 -403.112530 -403.111585 -403.156678  33.188 -1909.373718 -1921.438833 -1932.700110 -1775.118167
51548    gdb_51549                 O=CCC1NC11COC1       5.08344    0.752130    0.721640   1.9948   73.92 -0.2452 -0.0260  0.2193  1545.8920  0.146154 -439.036441 -439.027556 -439.026612 -439.071438  31.396 -1719.583620 -1730.005917 -1740.081829 -1598.411005
51549    gdb_51550                 O=CCC1OC11CCC1       4.90410    0.776330    0.741760   3.3023   77.58 -0.2493 -0.0249  0.2244  1550.1152  0.157128 -423.006476 -422.997443 -422.996499 -423.041575  32.534 -1849.384485 -1860.603091 -1871.271999 -1721.898501
51550    gdb_51551                 O=CCC1OC11COC1       5.41669    0.756100    0.724380   1.1938   70.13 -0.2568 -0.0335  0.2233  1524.3381  0.133224 -458.920130 -458.911306 -458.910362 -458.955163  30.766 -1658.868360 -1668.440382 -1677.923298 -1544.455899
51551    gdb_51552               C1CC2(C1)CN2CC=O       4.84206    0.789700    0.753220   2.9893   81.12 -0.2405 -0.0227  0.2177  1543.6413  0.169189 -403.111896 -403.102759 -403.101815 -403.146943  33.233 -1903.265545 -1915.307443 -1926.569347 -1769.009367
51552    gdb_51553               C1C2(N1CC=O)COC2       4.78847    0.796460    0.756800   1.4449   73.60 -0.2508 -0.0306  0.2203  1488.3202  0.145317 -439.027022 -439.018111 -439.017167 -439.061996  31.461 -1713.673113 -1724.079095 -1734.155007 -1592.486065
51553    gdb_51554                 O=CNC1CC11CCC1       2.42424    1.454330    1.093530   3.3024   80.22 -0.2451  0.0259  0.2710  1170.5078  0.171217 -403.148274 -403.139426 -403.138482 -403.182283  33.087 -1926.093067 -1938.316315 -1949.578219 -1791.185535
51554    gdb_51555                 O=CNC1CC11CCO1       2.63619    1.391030    1.069690   3.5471   73.06 -0.2247  0.0221  0.2468  1149.8038  0.147265 -439.068773 -439.060141 -439.059197 -439.102764  31.503 -1739.872241 -1750.453298 -1760.529210 -1618.068352
51555    gdb_51556                 O=CNC1CC11COC1       2.62768    1.321840    1.041450   4.8271   72.90 -0.2400  0.0189  0.2589  1174.5511  0.147409 -439.063320 -439.054662 -439.053718 -439.097411  31.277 -1736.450435 -1747.015176 -1757.091088 -1614.709296
51556    gdb_51557                 O=COC1CC11CCC1       2.90833    1.079680    0.908190   4.0071   77.25 -0.2688  0.0024  0.2711  1323.3032  0.158036 -423.018358 -423.009485 -423.008541 -423.053130  32.172 -1856.840547 -1868.159554 -1878.828462 -1729.149368
51557    gdb_51558                 O=COC1CC11CCO1       3.21538    1.037980    0.895160   3.0134   70.06 -0.2403 -0.0023  0.2379  1299.3385  0.133938 -458.938422 -458.929719 -458.928774 -458.973302  30.670 -1670.346754 -1679.994705 -1689.476994 -1555.838284
51558    gdb_51559                 O=COC1CC11COC1       3.06896    1.049770    0.889880   3.6845   70.05 -0.2567 -0.0053  0.2515  1298.4139  0.134226 -458.933558 -458.924916 -458.923972 -458.968277  30.349 -1667.294551 -1676.980779 -1686.463695 -1552.685052
51559    gdb_51560                 N=COC1CC1C1CC1       3.42162    0.858830    0.755180   3.1721   83.04 -0.2537  0.0212  0.2749  1555.4533  0.170134 -403.111338 -403.102074 -403.101130 -403.146748  33.685 -1902.915395 -1914.877599 -1926.139503 -1768.887003
51560    gdb_51561                 N=COC1CC1C1CO1       3.57846    0.849700    0.750390   3.1449   75.64 -0.2626  0.0144  0.2769  1512.2955  0.146228 -439.033507 -439.024504 -439.023560 -439.068767  31.912 -1717.742509 -1728.090760 -1738.166672 -1596.734929
51561    gdb_51562                 N=COC1CC1N1CC1       2.78427    1.153590    0.928490   2.7531   78.64 -0.2217  0.0144  0.2361  1297.6316  0.158508 -419.139215 -419.130222 -419.129278 -419.174030  32.634 -1771.804292 -1783.047371 -1793.716279 -1643.779906
51562    gdb_51563                 O=CCC1CC1C1CC1       3.92886    0.734910    0.661860   2.9367   85.19 -0.2411 -0.0180  0.2231  1709.0219  0.181102 -387.070744 -387.061218 -387.060274 -387.106679  34.591 -2026.046466 -2038.733443 -2050.588343 -1885.970142
51563    gdb_51564                 O=CCC1CC1C1CO1       3.75854    0.844120    0.768810   4.1366   76.86 -0.2419 -0.0158  0.2261  1489.8542  0.157579 -422.995390 -422.986295 -422.985351 -423.030542  32.559 -1842.427920 -1853.607620 -1864.276528 -1714.975194
51564    gdb_51565                 O=CCC1CC1N1CC1       4.01243    0.774380    0.702840   3.8811   82.52 -0.2395 -0.0132  0.2262  1615.5463  0.169246 -403.107223 -403.097946 -403.097002 -403.142677  33.524 -1900.333195 -1912.287242 -1923.549146 -1766.332413
51565    gdb_51566                 O=CCC1CN1C1CC1       2.18408    1.317770    0.898710   2.2832   80.51 -0.2339 -0.0224  0.2114  1318.0506  0.169039 -403.105324 -403.096039 -403.095095 -403.140834  33.723 -1899.141556 -1911.090582 -1922.352486 -1765.175914
51566    gdb_51567                 O=CCC1NC1C1CC1       4.34176    0.723070    0.663990   3.2521   81.86 -0.2377 -0.0184  0.2193  1693.8204  0.169835 -403.114438 -403.105060 -403.104116 -403.150309  33.720 -1904.860673 -1916.751341 -1928.013245 -1771.121562
51567    gdb_51568                 O=CCC1NC1C1CN1       3.94281    0.839780    0.776340   4.0345   76.92 -0.2397 -0.0216  0.2181  1482.8655  0.159461 -419.157111 -419.148156 -419.147211 -419.192042  32.254 -1783.034193 -1794.301117 -1804.969398 -1655.082598
51568    gdb_51569                 O=CCC1NC1C1CO1       4.51503    0.717620    0.658620   1.9093   74.14 -0.2459 -0.0261  0.2197  1648.6647  0.145861 -439.035431 -439.026298 -439.025354 -439.071193  31.981 -1718.949836 -1729.216511 -1739.292423 -1598.257265
51569    gdb_51570                 O=CCC1OC1C1CC1       4.65553    0.713690    0.668640   3.3150   78.20 -0.2493 -0.0254  0.2240  1679.3714  0.157043 -422.997519 -422.988226 -422.987282 -423.033355  32.982 -1843.763887 -1854.819340 -1865.488248 -1716.740377
51570    gdb_51571                 O=CCC1OC1C1CN1       3.93151    0.862990    0.794570   3.2305   73.09 -0.2512 -0.0289  0.2223  1442.8082  0.146458 -439.038127 -439.029208 -439.028263 -439.073164  31.606 -1720.641601 -1731.042562 -1741.117847 -1599.494086
51571    gdb_51572                 O=CCC1OC1C1CO1       3.67767    0.898760    0.810600   4.1107   69.95 -0.2479 -0.0231  0.2248  1403.5390  0.133391 -458.918443 -458.909570 -458.908625 -458.953548  30.956 -1657.809752 -1667.351026 -1676.833315 -1543.442472
51572    gdb_51573                 O=CCN1CC1C1CC1       3.84467    0.782550    0.701960   3.1015   81.37 -0.2354 -0.0214  0.2141  1619.4179  0.169073 -403.104647 -403.095277 -403.094332 -403.140314  33.730 -1898.716732 -1910.612420 -1921.873697 -1764.849610
51573    gdb_51574                 O=CCN1CC1C1CN1       4.00615    0.768590    0.695020   2.5550   78.00 -0.2368 -0.0262  0.2106  1604.7176  0.157912 -419.143585 -419.134387 -419.133443 -419.179075  32.722 -1774.546506 -1785.660946 -1796.329854 -1646.945689
51574    gdb_51575                 O=CCN1CC1C1CO1       3.60580    0.901450    0.803050   4.2712   73.23 -0.2426 -0.0207  0.2219  1423.6928  0.145328 -439.026320 -439.017294 -439.016349 -439.061492  31.804 -1713.232602 -1723.566420 -1733.641705 -1592.169801
51575    gdb_51576                 O=CNC1CC1C1CC1       4.06267    0.845550    0.761290   3.7981   81.55 -0.2442  0.0302  0.2744  1520.1998  0.170873 -403.143080 -403.133864 -403.132920 -403.178588  33.695 -1922.833786 -1934.826110 -1946.088014 -1788.866889
51576    gdb_51577                 O=CNC1CC1C1CO1       3.72968    0.963040    0.855950   4.4034   74.89 -0.2334  0.0350  0.2684  1354.7320  0.147499 -439.068811 -439.060144 -439.059200 -439.103216  31.603 -1739.896087 -1750.455181 -1760.531093 -1618.351986
51577    gdb_51578                 O=CNC1CC1N1CC1       3.95195    0.867920    0.772550   4.6589   80.17 -0.2303  0.0377  0.2680  1485.0569  0.159146 -419.179997 -419.171098 -419.170154 -419.214793  32.578 -1797.395364 -1808.697429 -1819.366337 -1669.359055
51578    gdb_51579                 O=COC1CC1C1CC1       2.39327    1.161620    0.852910   3.9048   77.08 -0.2605  0.0045  0.2650  1362.7591  0.157963 -423.014788 -423.005758 -423.004814 -423.049815  32.677 -1854.600339 -1865.820828 -1876.489736 -1727.069175
51579    gdb_51580                 O=COC1CC1C1CO1       3.59382    0.844200    0.746700   3.1581   70.75 -0.2692 -0.0046  0.2646  1489.0288  0.133950 -458.936010 -458.927174 -458.926230 -458.971147  30.946 -1668.833203 -1678.397695 -1687.880611 -1554.486003
51580    gdb_51581                 O=COC1CC1N1CC1       2.80818    1.137180    0.918940   2.7774   73.96 -0.2281 -0.0045  0.2236  1282.0320  0.146200 -439.041718 -439.032874 -439.031930 -439.076461  31.690 -1722.894985 -1733.343010 -1743.418922 -1601.562983
51581    gdb_51582                  N=COC1CC1CC#C       4.08845    0.751500    0.693970   3.2180   80.90 -0.2595  0.0163  0.2758  1620.7947  0.145276 -401.891194 -401.881601 -401.880657 -401.926945  34.180 -1765.115674 -1775.094322 -1785.170234 -1644.672224
51582    gdb_51583                  N=COC1CC1CC#N       3.99247    0.761000    0.700020   4.7051   75.75 -0.2746  0.0061  0.2807  1578.4142  0.135051 -417.999707 -417.990497 -417.989552 -418.035298  32.054 -1684.604386 -1693.934190 -1703.416479 -1570.437909
51583    gdb_51584                  O=CCC1CC1CC#C       5.64238    0.623550    0.596790   2.1863   83.32 -0.2485 -0.0231  0.2254  1816.7938  0.156258 -385.849625 -385.839752 -385.838807 -385.885839  35.103 -1887.634923 -1898.327049 -1908.995330 -1761.104636
51584    gdb_51585                  O=CCC1CC1CC#N       5.59317    0.624010    0.597270   1.4248   78.11 -0.2590 -0.0327  0.2263  1781.6688  0.146082 -401.957656 -401.948167 -401.947223 -401.993692  32.970 -1806.821177 -1816.865086 -1826.940998 -1686.556567
51585    gdb_51586                  O=CCC1CN1CC#C       2.68189    0.974910    0.821090   2.5676   79.04 -0.2398 -0.0238  0.2160  1409.8615  0.144497 -401.880192 -401.870576 -401.869632 -401.915859  34.122 -1758.211820 -1768.176035 -1778.251947 -1637.715659
51586    gdb_51587                  O=CCC1CN1CC#N       5.11071    0.667260    0.648950   3.4275   75.02 -0.2570 -0.0400  0.2170  1670.7684  0.133901 -417.985625 -417.976241 -417.975297 -418.021798  32.118 -1675.767805 -1684.988422 -1694.471338 -1561.966537
51587    gdb_51588                  O=CCC1NC1CC#C       6.03976    0.626940    0.605870   2.5883   80.10 -0.2443 -0.0238  0.2205  1784.9958  0.144916 -401.893098 -401.883346 -401.882402 -401.929401  34.264 -1766.310451 -1776.189325 -1786.265237 -1646.213386
51588    gdb_51589                  O=CCC1NC1CC#N       6.01979    0.626840    0.606170   2.2937   74.93 -0.2562 -0.0336  0.2226  1750.5643  0.134683 -418.000837 -417.991460 -417.990516 -418.037000  32.152 -1685.313471 -1694.538481 -1704.021397 -1571.505929
51589    gdb_51590                  O=CCC1OC1CC#C       5.83261    0.640540    0.625690   2.6286   76.31 -0.2552 -0.0308  0.2244  1737.3660  0.131972 -421.774408 -421.764732 -421.763787 -421.810757  33.561 -1704.102346 -1713.140358 -1722.622647 -1590.771711
51590    gdb_51591                  O=CCC1OC1CC#N       5.83502    0.639430    0.624220   3.0298   71.21 -0.2660 -0.0409  0.2251  1706.8346  0.121686 -437.880849 -437.871532 -437.870588 -437.917109  31.487 -1622.290860 -1630.664968 -1639.554888 -1515.281750
51591    gdb_51592                  O=CCN1CC1CC#C       2.60134    0.931270    0.742220   2.8882   78.84 -0.2440 -0.0236  0.2204  1504.4172  0.144162 -401.883023 -401.873380 -401.872436 -401.918865  34.239 -1759.988297 -1769.935570 -1780.011482 -1639.601951
51592    gdb_51593                  O=CCN1CC1CC#N       2.66879    0.923980    0.742600   4.2779   73.89 -0.2565 -0.0326  0.2239  1478.0647  0.133931 -417.989824 -417.980556 -417.979612 -418.025501  32.145 -1678.402715 -1687.696123 -1697.179039 -1564.290203
51593    gdb_51594                  O=CNC1CC1CC#C       3.00502    0.966510    0.802720   3.5268   78.89 -0.2503  0.0194  0.2697  1419.4850  0.146044 -401.923185 -401.913704 -401.912760 -401.958496  34.202 -1785.190314 -1795.239243 -1805.315155 -1664.470760
51594    gdb_51595                  O=CNC1CC1CC#N       2.95124    0.994260    0.816640   5.3958   73.66 -0.2658  0.0066  0.2724  1370.0816  0.135955 -418.032119 -418.023076 -418.022132 -418.067048  31.995 -1704.943208 -1714.377806 -1723.860722 -1590.361320
51595    gdb_51596                  O=COC1CC1CC#C       4.11797    0.746510    0.689970   3.5766   75.92 -0.2660 -0.0026  0.2634  1598.2915  0.133012 -421.793782 -421.784361 -421.783417 -421.829381  33.205 -1716.259705 -1725.457732 -1734.940648 -1602.458438
51596    gdb_51597                  O=COC1CC1CC#N       4.04986    0.753120    0.693890   3.9360   70.87 -0.2915 -0.0134  0.2781  1559.4944  0.122770 -437.901678 -437.892632 -437.891688 -437.937133  31.097 -1635.361245 -1643.905408 -1652.795328 -1527.846991
51597    gdb_51598                  N=COC1CC1CC=O       3.88041    0.715670    0.650710   4.6927   76.30 -0.2500 -0.0228  0.2272  1684.8656  0.145088 -439.069207 -439.059583 -439.058639 -439.105726  33.022 -1740.144580 -1750.103148 -1760.179060 -1619.927034
51598    gdb_51599                  N=COC1CC1NC=O       2.89302    1.067490    0.926890   4.7495   72.80 -0.2287 -0.0019  0.2268  1283.4583  0.136009 -455.141369 -455.132610 -455.131666 -455.175722  31.534 -1636.822714 -1646.434896 -1655.917812 -1521.623356
51599    gdb_51600                  N=COC1CC1OC=N       2.47693    1.253120    1.011680   2.6087   71.62 -0.2545  0.0212  0.2757  1213.8867  0.134743 -455.102537 -455.093468 -455.092524 -455.137768  31.859 -1612.455284 -1621.872939 -1631.355855 -1497.806880
51600    gdb_51601                  N=COC1CC1OC=O       2.36917    1.134080    0.827440   6.2694   68.77 -0.2737  0.0042  0.2779  1348.4353  0.121923 -475.007645 -474.998599 -474.997655 -475.042837  31.113 -1565.180638 -1573.724174 -1582.614094 -1457.245325
51601    gdb_51602                  O=CCC1CC1CC=O       4.52532    0.619900    0.596700   2.2093   78.22 -0.2503 -0.0296  0.2207  1825.3894  0.156051 -423.027797 -423.017881 -423.016937 -423.064943  33.943 -1862.763604 -1873.428120 -1884.097028 -1736.562132
51602    gdb_51603                  O=CCC1CC1NC=O       2.75642    0.946210    0.800800   3.5240   73.75 -0.2463 -0.0204  0.2259  1429.7581  0.145921 -439.101126 -439.091622 -439.090678 -439.137288  33.006 -1760.174040 -1770.207909 -1780.283821 -1639.732473
51603    gdb_51604                  O=CCC1CC1OC=O       3.05216    0.797000    0.671420   3.8503   71.53 -0.2553 -0.0286  0.2267  1598.7801  0.132828 -458.971548 -458.962102 -458.961158 -459.008283  32.037 -1691.133617 -1700.315329 -1709.798245 -1577.789177
51604    gdb_51605                  O=CCC1CN1CC=O       4.36683    0.651270    0.619170   2.6941   74.83 -0.2471 -0.0333  0.2138  1754.1827  0.143943 -439.059655 -439.049873 -439.048929 -439.096636  33.117 -1734.150614 -1744.010036 -1754.085948 -1614.222977
51605    gdb_51606                  O=CCC1NC1CC=O       5.65971    0.600190    0.578840   1.6329   75.54 -0.2471 -0.0296  0.2175  1838.4498  0.144839 -439.071537 -439.061785 -439.060841 -439.108534  33.074 -1741.606676 -1751.484923 -1761.560835 -1621.689079
51606    gdb_51607                  O=CCC1OC1CC=O       5.59968    0.610600    0.593490   0.9624   71.70 -0.2585 -0.0366  0.2219  1796.1136  0.131908 -458.952687 -458.943002 -458.942058 -458.989660  32.396 -1679.298170 -1688.329907 -1697.812823 -1566.103077
51607    gdb_51608                  O=CNC1CC1NC=O       2.83913    1.169640    0.928310   4.2440   70.50 -0.2430  0.0052  0.2482  1243.7314  0.136341 -455.175569 -455.166705 -455.165761 -455.210202  31.565 -1658.283521 -1667.829816 -1677.312732 -1543.259867
51608    gdb_51609                  O=CNC1CC1OC=O       4.37470    0.772450    0.694440   2.3027   68.94 -0.2546 -0.0146  0.2400  1542.0142  0.122463 -475.043206 -475.034062 -475.033117 -475.079104  31.275 -1587.495486 -1595.977525 -1604.866818 -1480.003194
51609    gdb_51610                  O=COC1CC1OC=O       2.37268    1.129850    0.828230   6.1896   64.04 -0.2820 -0.0134  0.2686  1324.0289  0.109663 -494.909733 -494.900867 -494.899922 -494.944732  30.139 -1516.010916 -1523.778850 -1532.075146 -1414.692058
51610    gdb_51611               N=COC1CC2(CC2)C1       6.33904    0.719110    0.704960   3.3515   83.71 -0.2551  0.0258  0.2809  1641.1509  0.170313 -403.119737 -403.110764 -403.109820 -403.154745  33.212 -1908.185843 -1920.330652 -1931.592556 -1773.905192
51611    gdb_51612               N=COC1CC2(CN2)C1       6.50491    0.719960    0.705290   4.0209   80.00 -0.2480  0.0227  0.2707  1612.3895  0.159089 -419.161586 -419.152792 -419.151848 -419.196425  32.294 -1785.842296 -1797.210249 -1807.879157 -1657.832970
51612    gdb_51613               N=COC1CC2(CO2)C1       6.61349    0.722220    0.706380   4.2468   76.02 -0.2602  0.0194  0.2796  1587.0894  0.146246 -439.044740 -439.036047 -439.035103 -439.079497  31.588 -1724.791318 -1735.334096 -1745.410008 -1603.468100
51613    gdb_51614               C1CC12CC(C2)CC=O       5.45468    0.708450    0.683350   2.7799   84.82 -0.2449 -0.0199  0.2251  1674.6814  0.181185 -387.075248 -387.066034 -387.065089 -387.110439  34.078 -2028.872766 -2041.755526 -2053.609799 -1888.329576
51614    gdb_51615               O=CCC1CC2(CC2)O1       5.05081    0.788140    0.751320   3.4974   77.32 -0.2365 -0.0227  0.2137  1529.5365  0.157076 -423.001293 -422.992312 -422.991368 -423.036452  32.665 -1846.132106 -1857.383342 -1868.052250 -1718.683773
51615    gdb_51616               O=CCC1CC2(CO2)C1       5.74420    0.707880    0.681340   1.6738   77.25 -0.2513 -0.0252  0.2261  1625.1508  0.157272 -423.001380 -422.992460 -422.991516 -423.036308  32.413 -1846.186699 -1857.476213 -1868.145121 -1718.593411
51616    gdb_51617               C1CC12CN(C2)CC=O       5.47380    0.741030    0.712190   2.9782   81.77 -0.2249 -0.0238  0.2011  1608.2460  0.169218 -403.109364 -403.100293 -403.099348 -403.144215  33.171 -1901.676692 -1913.760005 -1925.021282 -1767.297522
51617    gdb_51618             C1C2(N1)CN(C2)CC=O       5.57736    0.744580    0.713550   2.1005   78.11 -0.2285 -0.0269  0.2016  1577.4674  0.157961 -419.150341 -419.141425 -419.140481 -419.185132  32.275 -1778.785957 -1790.077354 -1800.746262 -1650.746511
51618    gdb_51619               C1C2(CN1CC=O)CO2       5.74384    0.743110    0.711860   2.6435   74.31 -0.2331 -0.0289  0.2043  1557.6482  0.145147 -439.032810 -439.023994 -439.023049 -439.067522  31.574 -1717.305135 -1727.770730 -1737.846015 -1595.953680
51619    gdb_51620               C1CC12CC(C2)NC=O       5.11844    0.765490    0.753130   3.6259   82.66 -0.2486  0.0315  0.2801  1561.3215  0.171075 -403.150812 -403.141919 -403.140975 -403.185518  33.264 -1927.685685 -1939.880695 -1951.142599 -1793.215527
51620    gdb_51621               O=CNC1CC2(CN2)C1       5.29966    0.762570    0.751500   2.8464   78.91 -0.2450  0.0287  0.2736  1535.9279  0.159942 -419.192942 -419.184231 -419.183287 -419.227462  32.327 -1805.518468 -1816.938504 -1827.607412 -1677.308967
51621    gdb_51622               O=CNC1CC2(CO2)C1       5.47313    0.757510    0.749390   1.8609   74.99 -0.2529  0.0261  0.2790  1517.7222  0.147102 -439.076438 -439.067833 -439.066888 -439.110878  31.626 -1744.682098 -1755.280097 -1765.355382 -1623.159960
51622    gdb_51623               C1CC12CC(C2)OC=O       6.57411    0.704750    0.694160   4.0533   78.95 -0.2751  0.0101  0.2852  1629.4396  0.158233 -423.023441 -423.014718 -423.013774 -423.057941  32.154 -1860.030175 -1871.443309 -1882.112217 -1732.168313
51623    gdb_51624               O=COC1CC2(CN2)C1       6.78187    0.705140    0.693810   4.1092   75.28 -0.2532  0.0070  0.2602  1601.3093  0.146936 -439.065176 -439.056611 -439.055666 -439.099588  31.268 -1737.615092 -1748.238191 -1758.313476 -1616.075383
51624    gdb_51625               O=COC1CC2(CO2)C1       6.95496    0.704630    0.692800   4.2113   71.40 -0.2733  0.0043  0.2775  1579.9066  0.134116 -458.948158 -458.939697 -458.938753 -458.982522  30.548 -1676.456182 -1686.255990 -1695.738906 -1561.623917
51625    gdb_51626                 N=COC1CC2CC1C2       4.52478    0.965150    0.941940   3.3497   81.79 -0.2533  0.0265  0.2798  1321.3950  0.173200 -403.137440 -403.129540 -403.128596 -403.170940  30.414 -1919.294635 -1932.112761 -1943.374665 -1784.067700
51626    gdb_51627                 N=COC1CC2CC1O2       4.78191    0.956980    0.936180   4.8119   74.62 -0.2465  0.0250  0.2715  1294.8520  0.148600 -439.053664 -439.045852 -439.044908 -439.087991  29.231 -1730.391208 -1741.486822 -1751.562734 -1608.798162
51627    gdb_51628                 N=COC1CN2CC1C2       4.75602    0.960540    0.941450   3.2737   78.08 -0.2300  0.0228  0.2528  1300.9771  0.161596 -419.163340 -419.155566 -419.154622 -419.197202  29.522 -1786.942947 -1798.950959 -1809.619867 -1658.320544
51628    gdb_51629                 N=COC1OC2CC1C2       4.72459    1.029150    1.001600   3.2016   74.38 -0.2597  0.0232  0.2829  1232.2501  0.149015 -439.062781 -439.055158 -439.054214 -439.095727  28.999 -1736.112208 -1747.326421 -1757.402333 -1613.652571
51629    gdb_51630                 O=CCC1CC2CC1C2       4.02572    0.968570    0.930810   2.7871   82.66 -0.2467 -0.0187  0.2279  1331.5009  0.184115 -387.092144 -387.084071 -387.083127 -387.125674  31.257 -2039.475159 -2053.073906 -2064.928806 -1897.889675
51630    gdb_51631                 O=CCC1CC2CC1O2       4.57594    0.916210    0.885340   3.0658   75.72 -0.2468 -0.0192  0.2276  1338.2502  0.159767 -423.013007 -423.005064 -423.004120 -423.046434  30.040 -1853.482746 -1865.385337 -1876.054245 -1724.947567
51631    gdb_51632                 O=CCC1OC2CC1C2       4.57578    0.948110    0.918520   3.8879   75.98 -0.2427 -0.0181  0.2247  1310.8928  0.159795 -423.011774 -423.003889 -423.002945 -423.045197  30.017 -1852.709027 -1864.648014 -1875.316922 -1724.171339
51632    gdb_51633                 O=CNC1CC2CC1C2       4.00404    1.002720    0.996240   3.8053   80.62 -0.2458  0.0341  0.2800  1275.5625  0.173873 -403.167295 -403.159440 -403.158496 -403.200685  30.537 -1938.028916 -1950.875280 -1962.137184 -1802.732956
51633    gdb_51634                 O=CNC1CC2CC1O2       4.23790    1.017890    1.009370   2.9096   73.28 -0.2432  0.0310  0.2743  1225.6172  0.149820 -439.089714 -439.082134 -439.081190 -439.122649  29.041 -1753.012907 -1764.254104 -1774.330016 -1630.546368
51634    gdb_51635                 O=CNC1CN2CC1C2       4.18892    1.006930    0.996370   2.8564   76.82 -0.2298  0.0284  0.2582  1249.6728  0.162331 -419.193333 -419.185637 -419.184693 -419.226566  29.631 -1805.763824 -1817.820782 -1828.489690 -1676.746719
51635    gdb_51636                 O=COC1CC2CC1C2       4.48553    0.955490    0.932750   4.1416   77.07 -0.2744  0.0116  0.2861  1303.7717  0.161021 -423.041447 -423.033774 -423.032830 -423.074562  29.401 -1871.329102 -1883.401120 -1894.070028 -1742.598141
51636    gdb_51637                 O=COC1CC2CC1O2       4.74579    0.954240    0.932550   5.0995   69.80 -0.2582  0.0070  0.2653  1270.1713  0.136475 -458.957500 -458.949946 -458.949002 -458.990686  28.192 -1682.318371 -1692.687330 -1702.170246 -1566.746901
51637    gdb_51638                 O=COC1CN2CC1C2       4.72145    0.956070    0.936210   3.5306   73.22 -0.2402  0.0058  0.2460  1277.6429  0.149492 -439.067076 -439.059567 -439.058623 -439.100011  28.483 -1738.807359 -1750.093108 -1760.169020 -1616.340820
51638    gdb_51639                 O=COC1OC2CC1C2       4.79834    1.009940    0.984840   4.5029   69.61 -0.2683  0.0044  0.2727  1220.3404  0.136768 -458.965290 -458.957847 -458.956902 -458.998122  28.012 -1687.206666 -1697.645278 -1707.127567 -1571.413058
51639    gdb_51640                 N=COC1CC2CC2C1       3.52311    1.037300    1.015260   3.4010   80.98 -0.2560  0.0238  0.2798  1277.9053  0.172520 -403.148627 -403.140352 -403.139408 -403.182405  31.494 -1926.314578 -1938.897388 -1950.159293 -1791.262091
51640    gdb_51641                 N=COC1CC2CC2O1       3.62413    1.110650    1.069000   2.9162   73.37 -0.2527  0.0222  0.2749  1195.5777  0.148548 -439.075319 -439.067358 -439.066414 -439.108578  29.930 -1743.979915 -1754.982031 -1765.057943 -1621.716689
51641    gdb_51642                 N=COC1CC2NC2C1       5.11941    0.855130    0.801950   4.8740   78.41 -0.2470  0.0280  0.2751  1441.0288  0.160867 -419.185683 -419.177385 -419.176441 -419.220112  30.864 -1800.963380 -1812.642578 -1823.311486 -1672.696776
51642    gdb_51643                 N=COC1CC2OC2C1       3.79205    1.016200    0.999730   5.0190   74.06 -0.2555  0.0247  0.2802  1255.8726  0.148059 -439.072167 -439.064050 -439.063106 -439.106032  30.000 -1742.002007 -1752.906231 -1762.982143 -1620.119051
51643    gdb_51644                 O=CCC1CC2CC2C1       3.37349    1.000880    0.930760   2.8355   81.99 -0.2478 -0.0203  0.2275  1337.4873  0.183328 -387.100474 -387.091881 -387.090937 -387.134598  32.500 -2044.702308 -2057.974751 -2069.829651 -1903.489566
51644    gdb_51645                 O=CCC1CC2CC2O1       4.81335    0.880680    0.809460   3.6173   76.01 -0.2449 -0.0193  0.2255  1415.7865  0.158807 -423.022300 -423.013862 -423.012918 -423.056645  31.160 -1859.314187 -1870.906161 -1881.575069 -1731.355062
51645    gdb_51646                 O=CCC1CC2CN2C1       3.46010    1.015170    0.934240   3.0933   78.38 -0.2320 -0.0260  0.2060  1308.0824  0.171664 -403.136176 -403.127707 -403.126763 -403.170316  31.563 -1918.501463 -1930.962537 -1942.224441 -1783.676135
51646    gdb_51647                 O=CCC1CC2OC2C1       3.85487    0.946230    0.909110   3.6542   74.96 -0.2436 -0.0183  0.2253  1323.3007  0.159192 -423.029701 -423.021362 -423.020418 -423.063852  30.877 -1863.958381 -1875.612478 -1886.281386 -1735.877519
51647    gdb_51648                 O=CCC1OC2CC2O1       4.61356    0.944270    0.870380   3.5050   68.92 -0.2510 -0.0242  0.2268  1319.3460  0.134317 -458.944081 -458.935932 -458.934988 -458.977963  29.719 -1673.897828 -1683.893419 -1693.376335 -1558.763104
51648    gdb_51649                 O=CCN1CC2NC2C1       3.94812    0.972440    0.927420   4.3693   76.12 -0.2160 -0.0170  0.1990  1304.4691  0.160018 -419.177351 -419.169039 -419.168094 -419.211371  30.841 -1795.734975 -1807.405388 -1818.073668 -1667.211719
51649    gdb_51650                 O=CCN1CC2OC2C1       3.94889    0.989930    0.943050   3.7116   72.10 -0.2241 -0.0234  0.2008  1270.8861  0.147173 -439.061248 -439.053028 -439.052084 -439.095310  30.049 -1735.150236 -1745.989827 -1756.065739 -1613.390900
51650    gdb_51651                 O=CNC1CC2CC2C1       3.56977    1.083440    1.042090   3.6245   79.17 -0.2477  0.0311  0.2787  1230.8567  0.173144 -403.176326 -403.168062 -403.167118 -403.209818  31.687 -1943.695950 -1956.285663 -1967.547567 -1808.463995
51651    gdb_51652                 O=CNC1CC2CN2C1       3.62993    1.109380    1.058050   4.0143   75.78 -0.2282  0.0243  0.2525  1194.4679  0.161452 -419.211988 -419.203888 -419.202944 -419.245218  30.756 -1817.470004 -1829.273449 -1839.942357 -1688.451016
51652    gdb_51653                 O=CNC1CC2NC2C1       3.86817    1.031030    1.026580   5.1155   76.74 -0.2382  0.0440  0.2823  1233.7163  0.162267 -419.225854 -419.217985 -419.217040 -419.258926  30.375 -1826.171044 -1838.119443 -1848.787724 -1697.052910
51653    gdb_51654                 O=CNC1CC2OC2C1       3.92393    1.040410    1.032640   3.5929   72.65 -0.2463  0.0366  0.2828  1209.0158  0.149368 -439.109513 -439.101703 -439.100759 -439.142598  29.695 -1765.436958 -1776.533827 -1786.609739 -1643.064546
51654    gdb_51655                 O=COC1CC2CC2C1       3.65287    0.996540    0.988180   4.0857   76.42 -0.2752  0.0097  0.2849  1278.3637  0.160350 -423.052402 -423.044341 -423.043397 -423.085933  30.474 -1878.203463 -1890.032008 -1900.700916 -1749.733545
51655    gdb_51656                 O=COC1CC2CC2O1       3.73162    1.078030    1.043970   4.1759   68.73 -0.2594  0.0042  0.2636  1190.1250  0.136235 -458.977729 -458.969933 -458.968988 -459.010848  28.987 -1695.012251 -1705.229352 -1714.711641 -1579.398737
51656    gdb_51657                 O=COC1CC2NC2C1       5.18289    0.844760    0.794540   5.4278   73.58 -0.2522  0.0115  0.2636  1421.6415  0.148693 -439.089729 -439.081650 -439.080706 -439.123759  29.839 -1753.022320 -1763.950389 -1774.026301 -1631.242903
51657    gdb_51658                 O=COC1CC2OC2C1       3.89478    0.989690    0.981330   5.4580   69.40 -0.2691  0.0098  0.2789  1246.6284  0.135850 -458.976305 -458.968388 -458.967444 -459.010061  28.971 -1694.118678 -1704.259851 -1713.742767 -1578.904888
51658    gdb_51659                 N=COC1CC2CCC12       4.16120    0.943520    0.871350   3.2752   81.95 -0.2544  0.0267  0.2811  1387.8040  0.171638 -403.118367 -403.109845 -403.108901 -403.153426  31.587 -1907.326156 -1919.753971 -1931.015875 -1773.077508
51659    gdb_51660                 N=COC1CC2COC12       3.36232    1.232740    1.052850   4.0182   73.80 -0.2455  0.0267  0.2722  1168.4960  0.147832 -439.036657 -439.028440 -439.027495 -439.071326  29.784 -1719.719162 -1730.560635 -1740.635920 -1598.340724
51660    gdb_51661                 N=COC1CC2OCC12       4.09757    0.978850    0.906950   3.9296   74.38 -0.2473  0.0179  0.2652  1310.3903  0.147690 -439.038932 -439.030666 -439.029722 -439.073501  29.930 -1721.146745 -1731.957470 -1742.033382 -1599.705556
51661    gdb_51662                 N=COC1CN2CCC12       3.89912    1.018980    0.917800   2.0643   77.74 -0.2222  0.0185  0.2407  1310.8639  0.160127 -419.151250 -419.142938 -419.141994 -419.185703  30.526 -1779.356363 -1791.026775 -1801.695683 -1651.104818
51662    gdb_51663                 O=CCC1CC2CCC12       3.76358    0.914590    0.874590   2.8473   83.01 -0.2461 -0.0187  0.2274  1405.7574  0.182520 -387.072643 -387.063942 -387.062998 -387.107337  32.446 -2027.238106 -2040.442777 -2052.297677 -1886.383043
51663    gdb_51664                 O=CCC1CC2COC12       3.59548    1.006840    0.964330   2.9979   75.86 -0.2447 -0.0200  0.2247  1281.7898  0.158778 -422.996938 -422.988498 -422.987554 -423.031613  30.643 -1843.399304 -1854.990023 -1865.658931 -1715.647257
51664    gdb_51665                 O=CCC1CC2OCC12       4.20883    0.894760    0.836110   1.9885   75.85 -0.2472 -0.0232  0.2240  1385.9960  0.158698 -422.993922 -422.985460 -422.984516 -423.028570  30.747 -1841.506737 -1853.083650 -1863.752558 -1713.737747
51665    gdb_51666                 O=CCC1NC2COC12       4.21944    0.944550    0.885540   4.0583   72.88 -0.2352 -0.0169  0.2184  1320.9971  0.147407 -439.037537 -439.029318 -439.028374 -439.071469  30.102 -1720.271370 -1731.111588 -1741.187500 -1598.430458
51666    gdb_51667                 O=CCC1OC2CCC12       4.20215    0.928330    0.874730   3.7303   76.12 -0.2464 -0.0209  0.2254  1358.8255  0.158529 -422.999213 -422.990737 -422.989792 -423.033723  30.944 -1844.826887 -1856.395015 -1867.063296 -1716.971301
51667    gdb_51668                 O=CCC1OC2COC12       4.18913    0.973660    0.918540   3.6889   69.13 -0.2469 -0.0215  0.2254  1276.1291  0.134835 -458.920621 -458.912551 -458.911606 -458.954468  29.100 -1659.176467 -1669.221631 -1678.703919 -1544.019780
51668    gdb_51669                 O=CCN1CC2CCC12       4.51939    0.870290    0.818440   3.0792   80.74 -0.2206 -0.0228  0.1978  1439.8364  0.170181 -403.110180 -403.101531 -403.100587 -403.144679  31.821 -1902.188739 -1914.536862 -1925.798766 -1767.588687
51669    gdb_51670                 O=CCN1CC2OCC12       4.99520    0.856570    0.808980   2.5282   73.44 -0.2298 -0.0287  0.2011  1403.7959  0.146381 -439.029180 -439.020845 -439.019901 -439.063341  30.121 -1715.027278 -1725.794705 -1735.870617 -1593.330065
51670    gdb_51671                 O=CNC1CC2CCC12       4.11211    0.955190    0.892800   3.6752   80.82 -0.2472  0.0304  0.2777  1355.8430  0.172413 -403.148528 -403.140113 -403.139168 -403.182903  31.656 -1926.252455 -1938.747414 -1950.008690 -1791.574591
51671    gdb_51672                 O=CNC1CC2COC12       4.19684    1.027140    0.929400   3.6726   73.71 -0.2450  0.0301  0.2750  1265.6851  0.148914 -439.073828 -439.065853 -439.064909 -439.107403  29.605 -1743.044299 -1754.037630 -1764.113542 -1620.979366
51672    gdb_51673                 O=CNC1CC2OCC12       3.84506    1.035870    0.961370   1.9128   73.24 -0.2525  0.0240  0.2765  1247.7928  0.148579 -439.070218 -439.062078 -439.061133 -439.104539  29.874 -1740.778992 -1751.668783 -1761.744068 -1619.182180
51673    gdb_51674                 O=CNC1CN2CCC12       4.11386    0.981860    0.916760   3.8989   76.95 -0.2230  0.0227  0.2457  1311.2334  0.160773 -419.181454 -419.173155 -419.172211 -419.215965  30.654 -1798.309645 -1809.988215 -1820.657123 -1670.094496
51674    gdb_51675                 O=COC1CC2CCC12       4.14180    0.943850    0.863840   4.0113   77.10 -0.2748  0.0102  0.2850  1363.6058  0.159468 -423.022286 -423.014000 -423.013056 -423.056656  30.569 -1859.305402 -1870.992757 -1881.661665 -1731.361964
51675    gdb_51676                 O=COC1CC2COC12       3.29362    1.275920    1.080790   5.1480   68.75 -0.2591  0.0111  0.2702  1122.5430  0.135775 -458.939746 -458.931832 -458.930888 -458.973271  28.744 -1671.177576 -1681.320632 -1690.803548 -1555.818832
51676    gdb_51677                 O=COC1CC2OCC12       4.13822    0.968960    0.887840   3.9983   69.81 -0.2537  0.0034  0.2571  1296.9384  0.135543 -458.942384 -458.934380 -458.933436 -458.976412  28.894 -1672.832945 -1682.919525 -1692.402441 -1557.789837
51677    gdb_51678                 O=COC1CN2CCC12       4.05355    0.981630    0.894450   2.2999   73.28 -0.2280  0.0022  0.2302  1310.2388  0.147858 -439.054530 -439.046373 -439.045429 -439.089076  29.544 -1730.934631 -1741.813754 -1751.889666 -1609.479009
51678    gdb_51679                 N=COC1CC=CC1=O       3.44108    1.176730    0.921390   4.5112   74.44 -0.2404 -0.0641  0.1763  1226.3534  0.124358 -437.910560 -437.902375 -437.901431 -437.944318  29.442 -1640.934780 -1650.019228 -1658.909148 -1532.355643
51679    gdb_51680                 O=CCC1CC=CC1=O       3.41957    1.064030    0.842240   4.9915   75.20 -0.2404 -0.0570  0.1834  1311.8796  0.135209 -421.871076 -421.862557 -421.861613 -421.905627  30.353 -1764.762386 -1774.526426 -1784.009342 -1650.303489
51680    gdb_51681               C1C=CC(=O)N1CC=O       3.27267    1.103420    0.873270   4.0625   72.66 -0.2459 -0.0400  0.2059  1269.4299  0.123794 -437.936086 -437.927786 -437.926842 -437.970235  29.414 -1656.952575 -1665.964859 -1674.854779 -1548.618793
51681    gdb_51682                 O=CNC1CC=CC1=O       3.09816    1.258270    0.927770   2.4255   72.26 -0.2556 -0.0604  0.1952  1195.0727  0.125101 -437.945979 -437.937941 -437.936997 -437.979418  29.233 -1663.160521 -1672.337213 -1681.227133 -1554.381209
51682    gdb_51683                 O=COC1CC=CC1=O       3.50147    1.164210    0.914690   6.0079   69.67 -0.2556 -0.0699  0.1857  1206.9698  0.112083 -457.813630 -457.805618 -457.804674 -457.847192  28.450 -1592.381271 -1600.685725 -1608.982649 -1490.416706
51683    gdb_51684                N=C1CC(CC=O)CO1       5.19597    0.801910    0.723150   1.5668   74.38 -0.2620 -0.0358  0.2262  1502.9773  0.147491 -439.116279 -439.107559 -439.106614 -439.151157  31.117 -1769.682684 -1780.208520 -1790.283805 -1648.435395
51684    gdb_51685                N=C1CC(CO1)NC=O       4.13861    0.986860    0.920470   0.9646   70.89 -0.2627  0.0086  0.2713  1271.5813  0.137333 -455.190239 -455.181838 -455.180894 -455.224649  30.273 -1667.489078 -1677.325909 -1686.808825 -1552.325489
51685    gdb_51686                N=C1CC(CO1)OC=O       5.55842    0.794430    0.720450   2.2936   68.76 -0.2738 -0.0069  0.2669  1478.9508  0.124293 -475.060611 -475.052297 -475.051353 -475.095021  29.310 -1598.417280 -1607.420152 -1616.310072 -1489.991255
51686    gdb_51687                N=C1CCC(CC=O)O1       3.38241    0.972950    0.821150   2.5621   74.05 -0.2545 -0.0304  0.2241  1380.4158  0.147572 -439.119511 -439.110845 -439.109901 -439.154206  31.139 -1771.710793 -1782.270515 -1792.346427 -1650.348670
51687    gdb_51688                N=C1CCC(OC=O)O1       3.39523    1.032110    0.897760   3.7572   67.71 -0.2805 -0.0080  0.2725  1282.6342  0.124465 -475.072218 -475.064051 -475.063107 -475.106172  29.147 -1605.700777 -1614.795893 -1623.685813 -1496.988608
51688    gdb_51689                N=C1COC(CC=O)O1       3.62918    0.988850    0.835950   1.1373   67.27 -0.2606 -0.0378  0.2228  1326.0030  0.123240 -475.040460 -475.031930 -475.030986 -475.075504  29.633 -1585.772346 -1594.639676 -1603.529596 -1477.744162
51689    gdb_51690                N=C1OCC(CC=O)O1       3.64993    0.979980    0.836110   3.8771   67.03 -0.2606 -0.0359  0.2246  1326.8321  0.123870 -475.048116 -475.039731 -475.038787 -475.082749  29.315 -1590.576555 -1599.534874 -1608.424794 -1482.290465
51690    gdb_51691                N=C1OCC(OC=O)O1       3.76162    1.018600    0.889720   4.6160   61.03 -0.2747 -0.0168  0.2579  1251.7432  0.100686 -510.998002 -510.990098 -510.989154 -511.031898  27.356 -1422.796336 -1430.278754 -1437.982682 -1327.162710
51691    gdb_51692                N=COC1CC(=O)CO1       3.80156    0.958710    0.924840   3.6043   67.36 -0.2573 -0.0349  0.2224  1288.1084  0.123489 -475.042598 -475.034238 -475.033294 -475.076871  29.678 -1587.113961 -1596.087967 -1604.977887 -1478.601967
51692    gdb_51693                N=COC1CCC(=N)O1       3.26744    1.066160    0.918190   3.3941   72.32 -0.2716  0.0100  0.2816  1288.0102  0.136730 -455.170420 -455.162063 -455.161119 -455.204581  30.119 -1655.052477 -1664.916919 -1674.399835 -1539.732638
51693    gdb_51694                N=COC1CCC(=O)C1       4.52466    0.819940    0.722560   2.7610   75.32 -0.2470 -0.0268  0.2202  1516.7740  0.147067 -439.116298 -439.107527 -439.106583 -439.151259  31.565 -1769.694607 -1780.188440 -1790.264352 -1648.499401
51694    gdb_51695                N=COC1CCC(=O)O1       3.28298    1.068500    0.917570   3.7320   67.36 -0.2770 -0.0004  0.2766  1267.5437  0.124520 -475.072235 -475.064015 -475.063071 -475.106336  29.193 -1605.711445 -1614.773302 -1623.663222 -1497.091519
51695    gdb_51696                N=COC1CNC(=O)C1       4.93265    0.819650    0.728270   3.1659   72.16 -0.2491  0.0130  0.2621  1486.5300  0.136880 -455.185073 -455.176476 -455.175532 -455.219763  30.655 -1664.247367 -1673.961206 -1683.444122 -1549.259480
51696    gdb_51697                N=COC1CNC(=O)O1       3.58363    1.046880    0.899540   4.4117   64.27 -0.2732  0.0075  0.2806  1259.9645  0.113412 -491.129829 -491.121595 -491.120650 -491.163971  28.735 -1493.248027 -1501.411919 -1509.708215 -1391.031203
51697    gdb_51698                N=COC1COC(=N)C1       5.15235    0.819000    0.732460   2.7080   73.35 -0.2677  0.0106  0.2784  1488.2453  0.136540 -455.157723 -455.149211 -455.148267 -455.192399  30.309 -1647.084996 -1656.852173 -1666.335089 -1532.088324
51698    gdb_51699                N=COC1COC(=N)O1       3.61980    1.051240    0.909300   3.8605   65.58 -0.2676  0.0030  0.2706  1257.5157  0.113009 -491.096891 -491.088803 -491.087858 -491.130988  28.306 -1472.579135 -1480.834644 -1489.130940 -1370.334074
51699    gdb_51700                N=COC1COC(=O)C1       4.01580    0.913440    0.870010   6.0903   67.86 -0.2730  0.0004  0.2734  1336.1721  0.124281 -475.059670 -475.051386 -475.050442 -475.094099  29.234 -1597.826794 -1606.848491 -1615.738411 -1489.412692
51700    gdb_51701                N=COC1COC(=O)O1       3.77570    1.026960    0.891440   4.9713   60.70 -0.2910 -0.0032  0.2878  1252.6197  0.101104 -511.004323 -510.996435 -510.995491 -511.038283  27.148 -1426.762821 -1434.255278 -1441.959206 -1331.169355
51701    gdb_51702                O=CCC1CC(=O)CN1       5.03853    0.801160    0.723180   1.3251   73.12 -0.2312 -0.0271  0.2040  1497.4248  0.146856 -439.111663 -439.102883 -439.101938 -439.146279  31.660 -1766.786102 -1777.274288 -1787.349572 -1645.374406
51702    gdb_51703                O=CCC1CC(=O)CO1       4.25541    0.857470    0.804360   1.3053   69.02 -0.2496 -0.0384  0.2112  1398.7383  0.133952 -458.989883 -458.981144 -458.980200 -459.024817  30.844 -1702.638995 -1712.264356 -1721.747272 -1588.164411
51703    gdb_51704                O=CCC1CCC(=O)C1       3.47802    0.871550    0.728950   3.7106   76.43 -0.2440 -0.0283  0.2157  1506.0686  0.157969 -423.073448 -423.064492 -423.063547 -423.108479  32.381 -1891.410017 -1902.676941 -1913.345222 -1763.881363
51704    gdb_51705                O=CCC1CCC(=O)N1       3.11948    1.088040    0.849990   5.3272   73.27 -0.2368 -0.0385  0.1982  1325.2510  0.147961 -439.149272 -439.140723 -439.139778 -439.183182  31.229 -1790.386088 -1801.019228 -1811.094513 -1668.531371
51705    gdb_51706                O=CCC1CCC(=O)O1       3.41069    0.970540    0.818300   4.0977   69.07 -0.2576 -0.0326  0.2251  1363.0524  0.135368 -459.021660 -459.013119 -459.012175 -459.056337  30.210 -1722.579348 -1732.328956 -1741.811872 -1607.943494
51706    gdb_51707                O=CCC1CNC(=O)C1       5.06380    0.802610    0.721590   1.8040   73.17 -0.2438 -0.0336  0.2102  1495.3580  0.147811 -439.142843 -439.134022 -439.133078 -439.177795  31.464 -1786.351833 -1796.814291 -1806.890203 -1665.150980
51707    gdb_51708                O=CCC1CNC(=O)N1       2.98526    1.192550    0.956150   5.2641   68.78 -0.2465 -0.0374  0.2092  1213.5334  0.137168 -455.205751 -455.197459 -455.196515 -455.239264  30.427 -1677.222998 -1687.128228 -1696.611144 -1561.496533
51708    gdb_51709                O=CCC1CNC(=O)O1       4.12222    0.890270    0.757210   4.4976   66.03 -0.2610 -0.0351  0.2259  1411.7320  0.124335 -475.081219 -475.072766 -475.071822 -475.115790  29.595 -1611.348986 -1620.264634 -1629.154554 -1503.023990
51709    gdb_51710                O=CCC1COC(=O)C1       5.19645    0.803420    0.724510   3.2250   69.11 -0.2634 -0.0402  0.2232  1475.1766  0.135346 -459.018103 -459.009534 -459.008590 -459.052954  30.163 -1720.347299 -1730.079336 -1739.562252 -1605.820631
51710    gdb_51711                O=CCC1COC(=O)N1       3.07031    1.187180    0.956490   5.6309   65.02 -0.2614 -0.0457  0.2157  1196.4072  0.124607 -475.083426 -475.075270 -475.074326 -475.117046  29.229 -1612.733898 -1621.835916 -1630.725836 -1503.812141
51711    gdb_51712                O=CCC1COC(=O)O1       3.78120    0.961490    0.821210   3.7512   62.11 -0.2668 -0.0418  0.2249  1320.7565  0.111968 -494.955829 -494.947605 -494.946661 -494.990520  28.146 -1544.936571 -1553.107365 -1561.404289 -1443.424440
51712    gdb_51713                O=CCC1OCC(=O)O1       4.06936    0.920850    0.778570   2.4505   62.85 -0.2660 -0.0401  0.2259  1370.6349  0.110985 -494.942781 -494.934415 -494.933471 -494.977590  28.712 -1536.748833 -1544.830522 -1553.127446 -1435.310748
51713    gdb_51714                C1CN(CC1=O)CC=O       3.22212    0.964020    0.826710   3.4804   72.64 -0.2268 -0.0379  0.1889  1377.4121  0.146206 -439.100793 -439.091996 -439.091052 -439.135736  31.544 -1759.965080 -1770.442597 -1780.518509 -1638.758579
51714    gdb_51715                O=CNC1CCC(=O)C1       4.02991    0.851880    0.788810   3.6121   74.05 -0.2427 -0.0238  0.2189  1440.1988  0.147852 -439.147189 -439.138476 -439.137532 -439.182068  31.615 -1789.078987 -1799.609216 -1809.685128 -1667.832326
51715    gdb_51716                O=CNC1CNC(=O)C1       4.37709    0.906760    0.844880   1.7536   70.41 -0.2504  0.0169  0.2673  1342.7758  0.137685 -455.216578 -455.208089 -455.207145 -455.251648  30.550 -1684.017038 -1693.798648 -1703.281564 -1569.267605
51716    gdb_51717                O=CNC1COC(=O)C1       4.35302    0.913650    0.853990   0.9996   66.49 -0.2686 -0.0013  0.2673  1319.4485  0.125150 -475.091767 -475.083535 -475.082591 -475.126298  29.293 -1617.967951 -1627.022278 -1635.912198 -1509.617854
51717    gdb_51718                O=COC1CC(=O)CO1       3.89903    0.940070    0.901210   3.4634   62.71 -0.2639 -0.0416  0.2223  1281.1701  0.111151 -494.944378 -494.936179 -494.935234 -494.978509  28.747 -1537.750965 -1545.937447 -1554.233744 -1435.887429
51718    gdb_51719                O=COC1CCC(=O)C1       4.97558    0.787210    0.707450   2.7664   70.72 -0.2539 -0.0317  0.2222  1512.8151  0.134873 -459.019651 -459.011082 -459.010137 -459.054449  30.541 -1721.318683 -1731.050720 -1740.533008 -1606.758757
51719    gdb_51720                O=COC1CCC(=O)O1       3.41981    1.031740    0.895310   4.5950   62.78 -0.2853 -0.0120  0.2733  1263.8364  0.112235 -494.973671 -494.965638 -494.964694 -495.007565  28.227 -1556.132586 -1564.423235 -1572.720159 -1454.120331
51720    gdb_51721                O=COC1CNC(=O)C1       5.40721    0.789920    0.713850   3.0367   67.62 -0.2561 -0.0039  0.2522  1481.1726  0.124602 -475.088162 -475.079749 -475.078805 -475.122708  29.665 -1615.705781 -1624.646529 -1633.536449 -1507.365097
51721    gdb_51722                O=COC1CNC(=O)O1       3.71782    1.015760    0.881560   5.4294   59.67 -0.2804 -0.0123  0.2681  1252.8097  0.101110 -511.031171 -511.023136 -511.022191 -511.065089  27.763 -1443.610182 -1451.010396 -1458.713696 -1347.990361
51722    gdb_51723                O=COC1COC(=O)C1       3.99960    0.901410    0.834740   5.1494   63.28 -0.2804 -0.0098  0.2706  1337.2272  0.111984 -494.962523 -494.954389 -494.953445 -494.997181  28.275 -1549.137116 -1557.364386 -1565.661310 -1447.604277
51723    gdb_51724                O=COC1COC(=O)O1       3.92156    0.997040    0.873420   4.9507   56.14 -0.3040 -0.0234  0.2806  1245.3011  0.088792 -530.905135 -530.897429 -530.896485 -530.938898  26.195 -1376.792397 -1383.510508 -1390.621440 -1287.812875
51724    gdb_51725                 N=COC1CCC11CC1       2.92314    1.085030    0.882180   3.1962   83.01 -0.2535  0.0270  0.2805  1366.1512  0.170525 -403.120712 -403.111751 -403.110807 -403.155672  33.143 -1908.797664 -1920.950004 -1932.211908 -1774.486893
51725    gdb_51726                 N=COC1CCC11CN1       3.00880    1.075070    0.877280   2.5591   79.32 -0.2471  0.0196  0.2667  1348.2815  0.159364 -419.162655 -419.153876 -419.152932 -419.197296  32.212 -1786.513103 -1797.890469 -1808.559377 -1658.379530
51726    gdb_51727                 N=COC1CCC11CO1       2.88220    1.132370    0.902050   2.3480   75.32 -0.2535  0.0221  0.2756  1303.8854  0.146572 -439.045830 -439.037148 -439.036203 -439.080641  31.494 -1725.475302 -1736.024984 -1746.100268 -1604.185970
51727    gdb_51728                 N=COC1COC11CC1       3.13812    1.059880    0.879420   3.0240   75.51 -0.2384  0.0177  0.2561  1333.8801  0.146195 -439.038251 -439.029461 -439.028516 -439.073310  31.708 -1720.719412 -1731.201322 -1741.276607 -1599.585702
51728    gdb_51729                 O=CCC1CCC11CC1       3.21817    0.962590    0.826190   2.6978   84.05 -0.2464 -0.0194  0.2270  1435.6681  0.181133 -387.075662 -387.066408 -387.065464 -387.110908  34.101 -2029.132555 -2041.990215 -2053.845115 -1888.623877
51729    gdb_51730                 O=CCC1CCC11CO1       3.30909    0.954720    0.817640   1.5030   76.73 -0.2498 -0.0242  0.2256  1403.0316  0.157318 -423.002282 -422.993341 -422.992397 -423.037171  32.391 -1846.752712 -1858.029049 -1868.697957 -1719.134952
51730    gdb_51731                 O=CCC1COC11CC1       3.36065    0.942580    0.809660   1.1566   76.64 -0.2352 -0.0284  0.2068  1418.3697  0.157083 -422.995382 -422.986311 -422.985367 -423.030682  32.583 -1842.422900 -1853.617660 -1864.286568 -1715.063046
51731    gdb_51732                 O=CCC1OCC11CC1       3.35805    0.961240    0.822380   3.7351   76.83 -0.2441 -0.0219  0.2222  1407.3335  0.157371 -422.996862 -422.987828 -422.986884 -423.031931  32.424 -1843.351613 -1854.569592 -1865.238500 -1715.846804
51732    gdb_51733                 O=CCC1OCC11CN1       3.39531    0.962100    0.821420   2.5358   73.30 -0.2467 -0.0272  0.2194  1383.7721  0.146173 -439.037844 -439.028983 -439.028039 -439.072811  31.493 -1720.464016 -1730.901373 -1740.977285 -1599.272575
51733    gdb_51734                 O=CCC1OCC11CO1       3.47355    0.952890    0.814190   3.3345   69.59 -0.2509 -0.0279  0.2230  1374.3846  0.133377 -458.920126 -458.911370 -458.910426 -458.954976  30.780 -1658.865850 -1668.480543 -1677.963459 -1544.338555
51734    gdb_51735                 C1CC12CCN2CC=O       3.26853    0.993000    0.843880   2.9077   80.96 -0.2151 -0.0233  0.1917  1395.4711  0.169203 -403.110705 -403.101662 -403.100717 -403.145323  33.362 -1902.518182 -1914.619065 -1925.880342 -1767.992802
51735    gdb_51736                 O=CNC1CCC11CC1       2.64699    1.165280    0.963110   3.6206   81.51 -0.2480  0.0295  0.2774  1294.3936  0.171392 -403.151920 -403.143068 -403.142124 -403.186344  33.146 -1928.380965 -1940.601703 -1951.863607 -1793.733849
51736    gdb_51737                 O=CNC1CCC11CN1       2.51241    1.497990    1.080860   4.4901   76.19 -0.2334  0.0178  0.2513  1142.6184  0.160221 -419.195005 -419.186310 -419.185366 -419.228856  32.268 -1806.813019 -1818.243096 -1828.912004 -1678.183714
51737    gdb_51738                 O=CNC1CCC11CO1       2.76233    1.142740    0.953050   4.7001   74.46 -0.2496  0.0241  0.2737  1267.8077  0.147320 -439.076398 -439.067806 -439.066862 -439.110533  31.552 -1744.656998 -1755.263155 -1765.339067 -1622.943469
51738    gdb_51739                 O=CNC1COC11CC1       2.88490    1.121970    0.949030   2.6625   74.15 -0.2377  0.0204  0.2581  1269.7538  0.147057 -439.071356 -439.062662 -439.061718 -439.105908  31.714 -1741.493097 -1752.035248 -1762.111160 -1620.041240
51739    gdb_51740                 O=COC1CCC11CC1       2.88948    1.093580    0.883880   3.9091   78.01 -0.2745  0.0086  0.2832  1335.7416  0.158353 -423.024370 -423.015631 -423.014687 -423.058803  32.124 -1860.613131 -1872.016224 -1882.685132 -1732.709226
51740    gdb_51741                 O=COC1CCC11CN1       2.95255    1.086280    0.880170   2.6332   74.49 -0.2540  0.0016  0.2555  1317.3191  0.147164 -439.065902 -439.057354 -439.056409 -439.100076  31.201 -1738.070663 -1748.704431 -1758.779715 -1616.381608
51741    gdb_51742                 O=COC1CCC11CO1       2.95034    1.097890    0.884270   3.4740   70.69 -0.2705  0.0034  0.2738  1296.7654  0.134362 -458.949135 -458.940671 -458.939727 -458.983366  30.486 -1677.069258 -1686.867184 -1696.350100 -1562.153535
51742    gdb_51743                 O=COC1COC11CC1       3.07914    1.073270    0.882920   2.8023   70.65 -0.2449 -0.0014  0.2435  1300.7078  0.134007 -458.941448 -458.932883 -458.931939 -458.975922  30.687 -1672.245597 -1681.980144 -1691.463060 -1557.482358
51743    gdb_51744                  N=COC1CCC1C#C       2.42259    1.243460    0.919970   3.4127   80.31 -0.2527  0.0193  0.2720  1292.2480  0.146093 -401.897359 -401.888138 -401.887193 -401.932613  33.201 -1768.984267 -1779.196348 -1789.271632 -1648.228945
51744    gdb_51745                  N=COC1CCC1C#N       2.48002    1.207550    0.904830   6.2446   75.62 -0.2726  0.0086  0.2812  1289.0328  0.135797 -418.004036 -417.995189 -417.994245 -418.039106  31.113 -1687.320873 -1696.878462 -1706.361378 -1572.827463
51745    gdb_51746                  N=COC1CNC1C#C       2.21850    1.427020    0.945010   4.2310   76.92 -0.2409  0.0158  0.2567  1230.5629  0.134689 -417.931995 -417.922941 -417.921997 -417.966674  32.443 -1642.114497 -1651.542192 -1661.025108 -1527.375731
51746    gdb_51747                  N=COC1CNC1C#N       2.25059    1.414410    0.944150   6.1692   71.92 -0.2601 -0.0026  0.2575  1212.2673  0.124287 -434.037433 -434.028685 -434.027741 -434.072134  30.467 -1559.673620 -1568.404152 -1577.294072 -1451.326033
51747    gdb_51748                  N=COC1COC1C#C       2.41682    1.303070    0.926170   3.0095   72.81 -0.2632  0.0032  0.2663  1237.1916  0.122038 -437.812498 -437.803455 -437.802511 -437.848037  31.454 -1579.399992 -1587.946037 -1596.835957 -1471.938449
51748    gdb_51749                  N=COC1COC1C#N       2.48368    1.247430    0.907450   5.8169   68.16 -0.2841 -0.0144  0.2697  1240.5789  0.111608 -453.915926 -453.907230 -453.906286 -453.951247  29.518 -1495.697822 -1503.572432 -1511.869356 -1394.476855
51749    gdb_51750                  O=CCC1CCC1C#C       2.63037    1.055660    0.834140   2.4208   82.68 -0.2491 -0.0227  0.2265  1385.8507  0.157109 -385.855423 -385.846028 -385.845084 -385.890764  34.031 -1891.273220 -1902.265296 -1912.934204 -1764.195118
51750    gdb_51751                  O=CCC1CCC1C#N       2.69335    1.064700    0.845980   3.6059   77.02 -0.2604 -0.0350  0.2254  1346.5870  0.146984 -401.962839 -401.953801 -401.952857 -401.998043  31.903 -1810.073556 -1820.400471 -1830.476383 -1689.286858
51751    gdb_51752                  O=CCC1CNC1C#N       2.54698    1.064650    0.802990   5.1979   73.65 -0.2595 -0.0342  0.2253  1371.7674  0.135472 -417.997531 -417.988575 -417.987631 -418.032670  31.215 -1683.238927 -1692.728118 -1702.211034 -1568.788815
51752    gdb_51753                  O=CCC1COC1C#C       2.72998    1.015740    0.798460   0.9845   75.09 -0.2560 -0.0305  0.2255  1388.1519  0.133041 -421.771164 -421.761864 -421.760920 -421.807100  32.318 -1702.066707 -1711.340662 -1720.823578 -1588.476910
51753    gdb_51754                  O=CCC1COC1C#N       2.79487    1.014350    0.804920   2.9665   69.63 -0.2678 -0.0428  0.2250  1358.3062  0.122749 -437.875428 -437.866494 -437.865550 -437.910943  30.335 -1618.889134 -1627.503577 -1636.393497 -1511.412530
51754    gdb_51755                  O=CCC1NCC1C#N       2.81841    1.020080    0.817080   4.5574   74.03 -0.2511 -0.0340  0.2171  1366.3160  0.135679 -418.001668 -417.992733 -417.991789 -418.036822  31.121 -1685.834931 -1695.337300 -1704.820216 -1571.394233
51755    gdb_51756                  O=CCC1OCC1C#C       2.68650    1.049860    0.811830   3.4357   75.27 -0.2469 -0.0248  0.2222  1373.6260  0.133090 -421.776443 -421.767131 -421.766186 -421.812373  32.401 -1705.379327 -1714.645752 -1724.128041 -1591.785765
51756    gdb_51757                  O=CCC1OCC1C#N       2.75292    1.047690    0.817730   3.6437   70.09 -0.2587 -0.0372  0.2215  1344.0182  0.122799 -437.881822 -437.872857 -437.871913 -437.917636  30.331 -1622.901426 -1631.496417 -1640.386337 -1515.612448
51757    gdb_51758                  O=CCN1CCC1C#C       2.93111    0.945100    0.758420   2.7115   80.36 -0.2373 -0.0274  0.2099  1467.6350  0.144939 -401.890887 -401.881588 -401.880644 -401.926010  33.280 -1764.923028 -1775.086164 -1785.162076 -1644.085503
51758    gdb_51759                  O=CCN1CCC1C#N       2.98591    0.941820    0.760830   3.4419   74.78 -0.2548 -0.0394  0.2154  1439.3719  0.134694 -417.996847 -417.987885 -417.986940 -418.031854  31.237 -1682.809711 -1692.295137 -1701.777425 -1568.276768
51759    gdb_51760                  O=CNC1CCC1C#C       2.61042    1.144820    0.895670   3.3137   80.04 -0.2493  0.0263  0.2756  1310.0110  0.147123 -401.932365 -401.923357 -401.922413 -401.966935  33.084 -1790.950847 -1801.296587 -1811.372499 -1669.766308
51760    gdb_51761                  O=CNC1CCC1C#N       2.59197    1.162220    0.916400   2.5696   74.66 -0.2639  0.0120  0.2759  1272.7651  0.136846 -418.039857 -418.031192 -418.030248 -418.074296  31.018 -1709.798873 -1719.470669 -1728.953585 -1594.909505
51761    gdb_51762                  O=CNC1CNC1C#N       2.29009    1.305180    0.929590   4.3193   71.16 -0.2636  0.0014  0.2651  1230.6825  0.125295 -434.073266 -434.064609 -434.063665 -434.108103  30.368 -1582.159149 -1590.946786 -1599.836706 -1473.896904
51762    gdb_51763                  O=CNC1COC1C#C       2.61653    1.168950    0.894580   2.8204   72.41 -0.2611  0.0057  0.2668  1268.4144  0.123087 -437.847902 -437.839077 -437.838133 -437.882612  31.353 -1601.616321 -1610.299163 -1619.189083 -1493.634572
51763    gdb_51764                  O=CNC1COC1C#N       2.60797    1.185460    0.915270   1.7713   67.12 -0.2748 -0.0147  0.2601  1231.5084  0.112631 -453.952278 -453.943769 -453.942824 -453.986812  29.460 -1518.509029 -1526.500984 -1534.797280 -1416.794213
51764    gdb_51765                  O=COC1CCC1C#C       2.48232    1.172110    0.882590   4.0360   76.02 -0.2646  0.0049  0.2695  1307.8609  0.133835 -421.800623 -421.791608 -421.790664 -421.835647  32.202 -1720.552494 -1730.005290 -1739.488206 -1606.390410
51765    gdb_51766                  O=COC1CCC1C#N       2.54973    1.151670    0.875720   6.5053   71.16 -0.2917 -0.0064  0.2853  1294.1827  0.123553 -437.906763 -437.898116 -437.897172 -437.941539  30.126 -1638.552128 -1647.346667 -1656.236587 -1530.611795
51766    gdb_51767                  O=COC1CNC1C#C       2.23858    1.426020    0.947610   4.7493   72.19 -0.2476  0.0014  0.2490  1204.8599  0.122466 -437.835349 -437.826482 -437.825538 -437.869928  31.412 -1593.739201 -1602.395687 -1611.285607 -1485.675248
51767    gdb_51768                  O=COC1CNC1C#N       2.26745    1.338340    0.911690   7.1367   67.55 -0.2668 -0.0114  0.2553  1224.3739  0.112029 -453.939792 -453.931220 -453.930275 -453.974619  29.457 -1510.673952 -1518.626373 -1526.922670 -1409.142996
51768    gdb_51769                  O=COC1COC1C#C       2.44524    1.240710    0.894840   2.6245   68.55 -0.2719 -0.0073  0.2645  1247.0003  0.109856 -457.715229 -457.706397 -457.705453 -457.750632  30.423 -1530.633758 -1538.423655 -1546.720579 -1429.824437
51769    gdb_51770                  O=COC1COC1C#N       2.53332    1.197610    0.882720   5.6608   63.78 -0.2991 -0.0207  0.2785  1241.7968  0.099466 -473.817960 -473.809520 -473.808576 -473.852665  28.489 -1446.494214 -1453.640914 -1461.344842 -1351.624266
51770    gdb_51771                  N=COC1CCC1C=O       2.25363    1.204040    0.856520   4.5820   75.63 -0.2503 -0.0262  0.2241  1346.8932  0.146070 -439.074948 -439.065730 -439.064786 -439.110874  32.111 -1743.747110 -1753.960446 -1764.036358 -1623.157450
51771    gdb_51772                  N=COC1CNC1C=O       2.31314    1.386070    0.943330   4.6936   71.31 -0.2415 -0.0361  0.2054  1223.9823  0.134399 -455.112279 -455.103078 -455.102134 -455.147971  31.488 -1618.568477 -1627.903301 -1637.386217 -1504.209354
51772    gdb_51773                  N=COC1COC1C=O       2.45924    1.347100    0.942070   3.3948   67.32 -0.2577 -0.0446  0.2131  1205.1567  0.121770 -474.991954 -474.982919 -474.981975 -475.027388  30.522 -1555.334395 -1563.884832 -1572.774752 -1447.550939
51773    gdb_51774                  O=CCC1CCC1C=O       2.49587    1.108180    0.843610   3.4938   76.77 -0.2468 -0.0301  0.2167  1360.7737  0.157017 -423.031276 -423.021906 -423.020962 -423.066970  32.815 -1864.946708 -1875.953843 -1886.622751 -1737.834092
51774    gdb_51775                  O=CCC1CCN1C=O       2.20353    1.214470    0.833820   5.4169   75.25 -0.2484 -0.0371  0.2113  1351.2144  0.146121 -439.101505 -439.092218 -439.091274 -439.137372  31.799 -1760.411866 -1770.581904 -1780.657816 -1639.785183
51775    gdb_51776                  O=CCC1COC1C=O       2.52348    1.085410    0.827210   2.2233   69.20 -0.2553 -0.0452  0.2101  1345.3055  0.132777 -458.950206 -458.940914 -458.939970 -458.986451  31.286 -1677.741320 -1687.019668 -1696.502584 -1564.089400
51776    gdb_51777                  O=CCC1OCC1C=O       2.59922    1.093750    0.821810   4.5886   69.90 -0.2463 -0.0427  0.2036  1348.9611  0.132818 -458.950671 -458.941316 -458.940372 -458.987226  31.274 -1678.033112 -1687.271927 -1696.754843 -1564.575720
51777    gdb_51778                  O=CCN1CCC1C=O       3.11140    0.868740    0.718930   2.1895   74.68 -0.2433 -0.0445  0.1988  1519.7532  0.144858 -439.069225 -439.059870 -439.058926 -439.105058  32.215 -1740.155876 -1750.283243 -1760.359155 -1619.507858
51778    gdb_51779                  O=CNC1CCC1C=O       2.32081    1.137200    0.871240   3.8705   74.90 -0.2534 -0.0339  0.2194  1339.5474  0.146750 -439.105647 -439.096492 -439.095548 -439.141256  32.195 -1763.011008 -1773.263878 -1783.339790 -1642.222428
51779    gdb_51780                  O=CNC1CNC1C=O       2.68215    1.179080    0.911970   2.8809   70.77 -0.2447 -0.0418  0.2029  1259.5762  0.135929 -455.145761 -455.136943 -455.135999 -455.180585  31.021 -1639.578733 -1649.153893 -1658.636809 -1524.674933
51780    gdb_51781                  O=CNC1COC1C=O       2.71361    1.186560    0.907740   2.2810   67.04 -0.2582 -0.0546  0.2036  1241.6535  0.123186 -475.025429 -475.016699 -475.015755 -475.060567  30.116 -1576.340259 -1585.082086 -1593.972006 -1468.371060
51781    gdb_51782                  O=COC1CCC1C=O       2.34731    1.128400    0.825170   5.1986   71.23 -0.2569 -0.0314  0.2255  1359.0698  0.133869 -458.977922 -458.968938 -458.967994 -459.013300  31.107 -1695.133360 -1704.604981 -1714.087897 -1580.937389
51782    gdb_51783                  O=COC1CNC1C=O       2.37939    1.369060    0.944080   5.9430   66.67 -0.2472 -0.0402  0.2070  1200.4033  0.122225 -475.014899 -475.005952 -475.005007 -475.050152  30.439 -1569.732589 -1578.338247 -1587.227540 -1461.835554
51783    gdb_51784                  O=COC1COC1C=O       2.49569    1.332990    0.938980   4.2694   62.73 -0.2630 -0.0493  0.2137  1185.3921  0.109474 -494.894147 -494.885274 -494.884330 -494.929685  29.525 -1506.230560 -1513.994102 -1522.291026 -1405.249930
51784    gdb_51785                 N=COC1CCC2CC12       4.08200    0.967020    0.862410   3.5818   81.64 -0.2513  0.0298  0.2812  1380.0817  0.172600 -403.148245 -403.139891 -403.138946 -403.182421  31.551 -1926.074870 -1938.608107 -1949.869383 -1791.272131
51785    gdb_51786                 N=COC1CCC2NC12       4.25164    0.967340    0.864180   4.4589   78.37 -0.2402  0.0290  0.2692  1358.4084  0.161078 -419.188743 -419.180515 -419.179571 -419.222650  30.798 -1802.883558 -1814.606681 -1825.275589 -1674.289393
51786    gdb_51787                 N=COC1CCC2OC12       4.35767    0.966690    0.866050   4.9133   74.52 -0.2559  0.0235  0.2795  1339.3238  0.148208 -439.072112 -439.063957 -439.063013 -439.106120  30.037 -1741.967494 -1752.847873 -1762.923785 -1620.174272
51787    gdb_51788                 N=COC1COC2CC12       4.07661    1.014320    0.900290   3.1511   73.78 -0.2425  0.0196  0.2622  1295.3498  0.148308 -439.061198 -439.053033 -439.052089 -439.095072  30.121 -1735.118861 -1745.992964 -1756.068876 -1613.241553
51788    gdb_51789                 N=COC1OCC2CC12       4.17256    1.049210    0.930750   3.7976   74.62 -0.2644  0.0246  0.2890  1274.0444  0.148581 -439.075159 -439.067056 -439.066112 -439.108755  29.862 -1743.879514 -1754.792523 -1764.868435 -1621.827758
51789    gdb_51790                 N=COC1OCC2NC12       4.25012    1.054740    0.932640   4.8804   71.50 -0.2515  0.0259  0.2773  1254.1832  0.136916 -455.110697 -455.102650 -455.101706 -455.144450  29.138 -1617.575757 -1627.634727 -1637.117643 -1501.999895
51790    gdb_51791                 N=COC1OCC2OC12       4.33216    1.058360    0.938080   4.9467   67.67 -0.2669  0.0198  0.2867  1232.3347  0.124101 -474.992791 -474.984850 -474.983905 -475.026476  28.338 -1555.859620 -1565.096552 -1573.985845 -1446.978651
51791    gdb_51792                 O=CCC1CCC2CC12       3.68393    0.963460    0.862040   2.8801   82.46 -0.2446 -0.0177  0.2268  1385.9477  0.183385 -387.104774 -387.096234 -387.095290 -387.138822  32.445 -2047.400597 -2060.706298 -2072.561198 -1906.140164
51792    gdb_51793                 O=CCC1CCC2CN12       3.85259    0.976900    0.862730   3.8609   79.02 -0.2342 -0.0163  0.2179  1361.3096  0.171605 -403.142767 -403.134311 -403.133367 -403.176938  31.656 -1922.637375 -1935.106607 -1946.368511 -1787.831499
51793    gdb_51794                 O=CCC1CCC2OC12       4.11415    0.933170    0.832180   2.7774   75.62 -0.2479 -0.0220  0.2259  1373.9679  0.159335 -423.031227 -423.022895 -423.021951 -423.065209  30.837 -1864.915960 -1876.574450 -1887.243358 -1736.729049
51794    gdb_51795                 O=CCC1CCN2CC12       3.86074    0.958520    0.865290   1.3777   78.98 -0.2346 -0.0235  0.2111  1360.6283  0.171730 -403.140417 -403.132015 -403.131071 -403.174381  31.511 -1921.162729 -1933.665846 -1944.927750 -1786.226959
51795    gdb_51796                 O=CCC1COC2CC12       3.80205    0.984710    0.882920   3.0187   75.03 -0.2359 -0.0257  0.2103  1324.4475  0.159181 -423.018387 -423.010051 -423.009107 -423.052397  30.996 -1856.858744 -1868.514724 -1879.183632 -1728.689404
51796    gdb_51797                 O=CCC1OCC2CC12       4.18296    0.963950    0.859920   3.8145   76.16 -0.2429 -0.0169  0.2260  1348.0651  0.159294 -423.028044 -423.019692 -423.018748 -423.062164  30.901 -1862.918599 -1874.564538 -1885.233446 -1734.818284
51797    gdb_51798                 O=CCC1OCC2NC12       4.21931    0.979730    0.869510   4.9193   73.20 -0.2380 -0.0132  0.2249  1317.1206  0.147812 -439.067468 -439.059235 -439.058291 -439.101442  30.100 -1739.053342 -1749.884775 -1759.960687 -1617.238785
51798    gdb_51799                 O=CCC1OCC2OC12       4.30183    0.982480    0.872850   3.8413   69.20 -0.2457 -0.0196  0.2261  1295.3173  0.134950 -458.950075 -458.941913 -458.940968 -458.984095  29.337 -1677.659117 -1687.646550 -1697.128838 -1562.610989
51799    gdb_51800                 O=CNC1CCC2CC12       3.69631    1.019650    0.914120   3.7021   80.21 -0.2434  0.0355  0.2790  1322.1230  0.173381 -403.179707 -403.171423 -403.170479 -403.213685  31.616 -1945.817558 -1958.394721 -1969.656625 -1810.890573
51800    gdb_51801                 O=CNC1CCC2NC12       3.79925    1.027360    0.926350   3.6832   76.99 -0.2371  0.0366  0.2738  1292.2944  0.162087 -419.223661 -419.215517 -419.214573 -419.257417  30.716 -1824.794917 -1836.570751 -1847.239659 -1696.105999
51801    gdb_51802                 O=CNC1CCC2OC12       3.87633    1.026530    0.930320   2.5038   73.09 -0.2493  0.0297  0.2790  1272.4255  0.149116 -439.106962 -439.098870 -439.097926 -439.140790  30.032 -1763.836183 -1774.756094 -1784.832006 -1641.930009
51802    gdb_51803                 O=CNC1CCN2CC12       3.86478    1.017770    0.921680   3.5349   76.63 -0.2353  0.0283  0.2636  1294.6014  0.161709 -419.213919 -419.205792 -419.204848 -419.247563  30.691 -1818.681724 -1830.468226 -1841.137134 -1689.922525
51803    gdb_51804                 O=CNC1COC2CC12       3.89713    1.036450    0.924740   3.7022   72.69 -0.2393  0.0274  0.2667  1266.6496  0.148952 -439.092762 -439.084617 -439.083673 -439.127157  30.245 -1754.925555 -1765.812209 -1775.888121 -1633.375179
51804    gdb_51805                 O=COC1CCC2CC12       4.06302    0.960740    0.857850   4.3325   76.84 -0.2714  0.0134  0.2847  1358.1154  0.160395 -423.052474 -423.044309 -423.043365 -423.086364  30.560 -1878.248644 -1890.011927 -1900.680835 -1750.004002
51805    gdb_51806                 O=COC1CCC2NC12       4.26120    0.955140    0.856230   5.1337   73.68 -0.2488  0.0126  0.2614  1341.1207  0.148932 -439.092867 -439.084838 -439.083894 -439.126708  29.754 -1754.991443 -1765.950888 -1776.026800 -1633.093428
51806    gdb_51807                 O=COC1CCC2OC12       4.37384    0.955650    0.858520   5.1296   69.85 -0.2725  0.0062  0.2786  1321.1423  0.136034 -458.975947 -458.967997 -458.967052 -459.009718  29.010 -1693.894030 -1704.014495 -1713.496783 -1578.689652
51807    gdb_51808                 O=COC1COC2CC12       4.21529    0.977430    0.874700   3.2050   69.35 -0.2491  0.0044  0.2536  1297.1889  0.136123 -458.964511 -458.956568 -458.955624 -458.998145  29.111 -1686.717837 -1696.842694 -1706.325610 -1571.427491
51808    gdb_51809                 O=COC1OCC2CC12       4.22368    1.034420    0.919320   4.9328   69.78 -0.2734  0.0061  0.2795  1258.0119  0.136357 -458.977905 -458.969991 -458.969046 -459.011321  28.874 -1695.122692 -1705.265748 -1714.748036 -1579.695549
51809    gdb_51810                 O=COC1OCC2NC12       3.48271    1.226750    1.117500   6.4004   65.36 -0.2544  0.0183  0.2726  1100.7958  0.125129 -475.014866 -475.007193 -475.006249 -475.047729  28.095 -1569.711881 -1579.116986 -1588.006906 -1460.315099
51810    gdb_51811                 O=COC1OCC2OC12       4.37733    1.045050    0.928540   5.6576   62.91 -0.2789  0.0007  0.2795  1214.7349  0.111848 -494.895434 -494.887675 -494.886730 -494.928966  27.357 -1507.038165 -1515.500751 -1523.797047 -1404.798751
51811    gdb_51812                  N=COC1CC=CCO1       4.44938    0.971730    0.826530   4.0093   76.64 -0.2567  0.0106  0.2673  1367.1285  0.148111 -439.089348 -439.080980 -439.080036 -439.123014  30.723 -1752.783239 -1763.529958 -1773.605870 -1630.775409
51812    gdb_51813                  N=COC1CCN=CO1       4.74682    0.949240    0.823780   2.5767   72.50 -0.2628  0.0077  0.2705  1355.1516  0.137105 -455.156220 -455.147993 -455.147049 -455.190023  29.579 -1646.141850 -1656.087867 -1665.570783 -1530.597362
51813    gdb_51814                  N=COC1COC=NC1       4.65926    0.905200    0.794050   2.6087   72.27 -0.2543  0.0139  0.2682  1388.9873  0.137125 -455.146852 -455.138467 -455.137523 -455.181833  29.667 -1640.263345 -1650.110217 -1659.593133 -1525.458064
51814    gdb_51815                  O=CCC1CC=CCO1       4.08780    0.909900    0.783000   3.3664   77.98 -0.2417 -0.0191  0.2226  1435.1024  0.158650 -423.041799 -423.033079 -423.032134 -423.076180  31.842 -1871.549985 -1882.965001 -1893.633282 -1743.613450
51815    gdb_51816                  O=CCC1CCC=CC1       3.78901    0.897980    0.765560   2.7806   84.78 -0.2437 -0.0201  0.2236  1490.4976  0.182918 -387.122302 -387.113393 -387.112449 -387.156773  33.212 -2058.399575 -2071.473725 -2083.328625 -1917.404578
51816    gdb_51817                  O=CCC1CCN=CO1       4.33899    0.897530    0.782910   1.7668   73.68 -0.2499 -0.0286  0.2213  1416.9454  0.147865 -439.108950 -439.100393 -439.099448 -439.143470  30.616 -1765.083671 -1775.711791 -1785.787075 -1643.611733
51817    gdb_51818                  O=CCC1COC=NC1       3.98361    0.938590    0.796950   1.0760   73.35 -0.2498 -0.0326  0.2172  1381.0992  0.148062 -439.105061 -439.096506 -439.095562 -439.139643  30.470 -1762.643288 -1773.272663 -1783.348575 -1641.210256
51818    gdb_51819                C1CN(CC=C1)CC=O       3.96915    0.929040    0.820580   2.5671   81.68 -0.2087 -0.0267  0.1820  1412.8055  0.170833 -403.151233 -403.142393 -403.141448 -403.185743  32.563 -1927.949866 -1940.178134 -1951.439411 -1793.356716
51819    gdb_51820                  O=CNC1CCC=CC1       3.43566    0.967250    0.873750   3.5974   82.20 -0.2453  0.0219  0.2672  1381.7087  0.172881 -403.196988 -403.188312 -403.187368 -403.231534  32.407 -1956.661541 -1968.992720 -1980.254624 -1822.090981
51820    gdb_51821                  O=CNC1COC=NC1       3.75492    1.001100    0.891460   3.4336   70.70 -0.2493  0.0140  0.2633  1288.4674  0.137815 -455.178315 -455.169980 -455.169036 -455.212872  29.769 -1660.006661 -1669.884908 -1679.367824 -1544.935316
51821    gdb_51822                  O=COC1CC=CCO1       4.47839    0.961720    0.821350   4.8268   71.69 -0.2629  0.0018  0.2647  1346.5634  0.135880 -458.991848 -458.983666 -458.982722 -459.025304  29.735 -1703.872050 -1713.846933 -1723.329849 -1588.470008
51822    gdb_51823                  O=COC1CCC=CC1       4.27494    0.878360    0.769280   4.1487   78.88 -0.2542  0.0107  0.2648  1459.6795  0.159955 -423.070954 -423.062417 -423.061473 -423.105626  31.320 -1889.845010 -1901.374860 -1912.043768 -1762.091080
51823    gdb_51824                  O=COC1CCN=CO1       4.80256    0.935820    0.815680   2.8473   67.62 -0.2685 -0.0096  0.2589  1337.6920  0.124846 -475.058161 -475.050118 -475.049173 -475.091798  28.593 -1596.879883 -1606.052810 -1614.942102 -1487.968794
51824    gdb_51825                  O=COC1COC=NC1       4.70490    0.894060    0.787130   2.4253   67.57 -0.2638 -0.0042  0.2596  1369.3728  0.124923 -475.050041 -475.041886 -475.040942 -475.084144  28.663 -1591.784510 -1600.887156 -1609.777076 -1483.165840
51825    gdb_51826                  N=C1OCCC1CC=O       3.35626    1.022510    0.824520   4.4533   73.68 -0.2406 -0.0162  0.2244  1354.5957  0.147904 -439.117440 -439.108769 -439.107825 -439.152013  31.043 -1770.411222 -1780.967806 -1791.043718 -1648.972543
51826    gdb_51827                  N=C1OCCC1NC=O       3.05758    1.218350    0.908650   2.3554   70.77 -0.2547  0.0119  0.2666  1231.2124  0.137779 -455.193243 -455.185040 -455.184096 -455.226758  29.969 -1669.374115 -1679.335193 -1688.818109 -1553.648906
51827    gdb_51828                  N=C1OCCC1OC=O       2.86189    1.221890    0.985720   4.5823   67.45 -0.2752 -0.0103  0.2648  1189.6853  0.124712 -475.059768 -475.051528 -475.050583 -475.093618  29.174 -1597.888290 -1606.937597 -1615.826890 -1489.110860
51828    gdb_51829                  N=C1OCCN1CC=O       3.11267    1.124870    0.907420   3.8603   70.91 -0.2272 -0.0306  0.1966  1260.3805  0.136137 -455.167266 -455.158599 -455.157655 -455.201989  30.372 -1653.073314 -1662.743228 -1672.226144 -1538.106135
51829    gdb_51830                  N=C1OCOC1CC=O       3.16523    1.086260    0.882520   1.9919   66.95 -0.2586 -0.0310  0.2276  1269.3478  0.123484 -475.038858 -475.030355 -475.029411 -475.073389  29.529 -1584.767077 -1593.651349 -1602.541269 -1476.416980
51830    gdb_51831                  N=COC1CCCC1=O       3.42018    1.098660    0.872450   4.4375   75.03 -0.2396 -0.0367  0.2029  1316.1599  0.147497 -439.113021 -439.104379 -439.103434 -439.147190  31.410 -1767.638260 -1778.213041 -1788.288326 -1645.946067
51831    gdb_51832                  N=COC1CCNC1=O       2.86099    1.235880    0.987130   3.8177   71.58 -0.2432  0.0055  0.2487  1209.7705  0.137510 -455.183513 -455.175052 -455.174108 -455.217470  30.384 -1663.268453 -1673.067633 -1682.550549 -1547.820602
51832    gdb_51833                  N=COC1CCOC1=N       2.80891    1.246970    1.003930   2.9493   72.12 -0.2615  0.0000  0.2615  1200.7777  0.137104 -455.157436 -455.149077 -455.148133 -455.191273  30.093 -1646.904901 -1656.768087 -1666.251003 -1531.381749
51833    gdb_51834                  N=COC1CCOC1=O       2.88019    1.242990    1.000100   3.5736   67.32 -0.2617 -0.0151  0.2466  1185.2745  0.124843 -475.056808 -475.048539 -475.047595 -475.090732  29.189 -1596.030863 -1605.061973 -1613.951893 -1487.299869
51834    gdb_51835                  N=COC1CNCC1=O       3.47368    1.100470    0.875910   4.2202   71.30 -0.2315 -0.0421  0.1894  1288.5540  0.136327 -455.146990 -455.138435 -455.137491 -455.181122  30.727 -1640.349942 -1650.090136 -1659.573052 -1525.011905
51835    gdb_51836                  N=COC1COCC1=O       3.52702    1.104110    0.879340   2.8093   67.91 -0.2480 -0.0488  0.1993  1265.3593  0.123451 -475.024516 -475.016081 -475.015137 -475.058582  29.804 -1575.767343 -1584.694286 -1593.584206 -1467.125455
51836    gdb_51837                  N=COC1OCCC1=O       2.94406    1.164210    0.944080   3.2381   67.72 -0.2582 -0.0425  0.2157  1238.4541  0.123592 -475.036271 -475.027776 -475.026832 -475.070888  29.702 -1583.143711 -1592.033004 -1600.922924 -1474.847580
51837    gdb_51838                  O=CCC1CCCC1=O       3.22611    1.013290    0.818050   4.3967   76.04 -0.2403 -0.0278  0.2125  1391.4489  0.158371 -423.073437 -423.064459 -423.063514 -423.108489  32.288 -1891.403115 -1902.656234 -1913.324514 -1763.887638
51838    gdb_51839                  O=CCC1CCNC1=O       3.34359    1.030740    0.824180   5.5980   73.00 -0.2372 -0.0148  0.2224  1354.4173  0.148195 -439.144125 -439.135338 -439.134393 -439.178722  31.399 -1787.156300 -1797.640093 -1807.715377 -1665.732681
51839    gdb_51840                  O=CCC1CCOC1=O       3.41655    1.031170    0.831270   4.7801   68.72 -0.2489 -0.0245  0.2244  1330.0308  0.135721 -459.018934 -459.010406 -459.009462 -459.053389  30.093 -1720.868759 -1730.626524 -1740.109440 -1606.093598
51840    gdb_51841                  O=CCC1COCC1=O       3.37221    1.011540    0.817650   2.7769   69.00 -0.2476 -0.0402  0.2074  1345.0870  0.134423 -458.986850 -458.978132 -458.977188 -459.021557  30.639 -1700.735760 -1710.374298 -1719.857214 -1586.118731
51841    gdb_51842                  O=CCC1NCCC1=O       2.97536    1.041720    0.827940   4.5600   73.05 -0.2288 -0.0316  0.1971  1359.4707  0.147110 -439.109932 -439.101045 -439.100100 -439.145006  31.647 -1765.699884 -1776.120926 -1786.196211 -1644.575587
51842    gdb_51843                  O=CCC1OCCC1=O       2.98356    1.087490    0.870350   2.5821   69.89 -0.2496 -0.0423  0.2074  1300.5556  0.134186 -458.991382 -458.982664 -458.981720 -459.026136  30.706 -1703.579631 -1713.218169 -1722.701085 -1588.992095
51843    gdb_51844                  O=CCC1OCOC1=O       3.24405    1.052390    0.842820   3.3239   62.19 -0.2618 -0.0377  0.2242  1285.5620  0.111190 -494.938056 -494.929558 -494.928613 -494.973074  28.653 -1533.783853 -1541.782710 -1550.079007 -1432.476918
51844    gdb_51845              C1CC(=O)N(C1)CC=O       3.04589    1.068640    0.845830   3.8595   74.12 -0.2452 -0.0328  0.2124  1342.1141  0.147716 -439.142258 -439.133493 -439.132549 -439.176873  31.035 -1785.984740 -1796.482338 -1806.558250 -1664.572417
51845    gdb_51846              C1CN(C(=O)N1)CC=O       3.09237    1.106160    0.884590   4.4558   70.10 -0.2362 -0.0317  0.2045  1281.8186  0.136739 -455.197892 -455.189223 -455.188279 -455.232571  30.408 -1672.291405 -1681.960063 -1691.442979 -1557.296615
51846    gdb_51847                C1COC(=O)N1CC=O       3.19978    1.093820    0.878490   4.1395   66.09 -0.2501 -0.0401  0.2100  1269.3692  0.124106 -475.074589 -475.065961 -475.065016 -475.109720  29.224 -1607.188601 -1615.994435 -1624.883727 -1499.215010
51847    gdb_51848                  O=CNC1CCCC1=O       2.89345    1.202100    0.891730   2.5102   73.24 -0.2540 -0.0328  0.2213  1273.6539  0.148217 -439.148863 -439.140311 -439.139367 -439.182958  31.231 -1790.129437 -1800.760695 -1810.836607 -1668.390809
51848    gdb_51849                  O=CNC1CCNC1=O       2.98306    1.224830    0.903530   3.3074   70.00 -0.2526  0.0164  0.2690  1235.2060  0.138070 -455.219418 -455.211079 -455.210135 -455.253085  30.321 -1685.799163 -1695.674900 -1705.157816 -1570.169335
51849    gdb_51850                  O=CNC1CCOC1=O       3.08595    1.217460    0.909990   1.5757   65.71 -0.2629 -0.0049  0.2581  1212.4074  0.125555 -475.093421 -475.085339 -475.084395 -475.126923  29.048 -1619.005850 -1628.154304 -1637.044224 -1510.010047
51850    gdb_51851                  O=CNC1CNCC1=O       2.93603    1.215440    0.897660   1.7909   69.64 -0.2358 -0.0386  0.1972  1243.4920  0.137071 -455.183719 -455.175293 -455.174349 -455.217630  30.537 -1663.397720 -1673.218863 -1682.701779 -1547.921003
51851    gdb_51852                  O=CNC1COCC1=O       2.94662    1.179930    0.948400   3.4536   67.51 -0.2412 -0.0446  0.1966  1214.0725  0.124082 -475.055644 -475.047185 -475.046241 -475.090400  29.774 -1595.300443 -1604.212326 -1613.102246 -1487.091536
51852    gdb_51853                  O=COC1CCCC1=O       3.45778    1.091490    0.869570   5.7663   70.20 -0.2546 -0.0432  0.2115  1293.2188  0.135258 -459.016264 -459.007804 -459.006860 -459.050229  30.405 -1719.193310 -1728.993745 -1738.476661 -1604.110669
51853    gdb_51854                  O=COC1CCNC1=O       3.49784    1.124340    0.886970   6.7826   67.22 -0.2563 -0.0001  0.2563  1249.3895  0.125143 -475.086826 -475.078551 -475.077607 -475.120450  29.486 -1614.867429 -1623.894773 -1632.784693 -1505.948181
51854    gdb_51855                  O=COC1CCOC1=O       3.59398    1.120290    0.889760   5.9472   62.90 -0.2772 -0.0196  0.2576  1229.6558  0.112519 -494.959766 -494.951717 -494.950773 -494.993302  28.238 -1547.407074 -1555.687682 -1563.984606 -1445.170170
51855    gdb_51856                  O=COC1CNCC1=O       3.51578    1.092100    0.872220   5.1867   66.54 -0.2408 -0.0487  0.1921  1266.4375  0.124065 -475.050003 -475.041628 -475.040684 -475.083929  29.735 -1591.760665 -1600.725258 -1609.615178 -1483.030925
51856    gdb_51857                  O=COC1COCC1=O       3.56803    1.095020    0.875050   3.8848   63.20 -0.2619 -0.0556  0.2063  1243.9185  0.111188 -494.927153 -494.918898 -494.917954 -494.961028  28.808 -1526.942123 -1535.093464 -1543.390388 -1424.917944
51857    gdb_51858                  O=COC1OCCC1=O       2.95910    1.147210    0.926780   4.0622   63.50 -0.2641 -0.0496  0.2145  1228.0134  0.111358 -494.938701 -494.930413 -494.929469 -494.973105  28.722 -1534.188596 -1542.319231 -1550.616155 -1432.496370
51858    gdb_51859                  N=COC1COCC=C1       4.58418    0.899770    0.788120   2.5944   77.73 -0.2505  0.0032  0.2537  1426.6715  0.148121 -439.078608 -439.070188 -439.069244 -439.112649  30.781 -1746.043793 -1756.757881 -1766.833793 -1624.271278
51859    gdb_51860                  N=COC1OCCC=C1       4.39306    0.964160    0.835090   4.1412   77.50 -0.2596  0.0022  0.2618  1374.1149  0.148227 -439.086694 -439.078325 -439.077381 -439.120513  30.663 -1751.117830 -1761.863922 -1771.939834 -1629.206009
51860    gdb_51861                  O=CCC1CCCC=C1       3.80049    0.900650    0.769460   3.0087   85.62 -0.2449 -0.0213  0.2236  1494.9037  0.183103 -387.121499 -387.112612 -387.111668 -387.156035  33.132 -2057.895685 -2070.983640 -2082.838540 -1916.941476
51861    gdb_51862                  O=CCC1CCOC=N1       4.46691    0.873760    0.765880   3.8505   73.99 -0.2368 -0.0160  0.2208  1436.4224  0.148160 -439.108212 -439.099713 -439.098768 -439.142565  30.499 -1764.620569 -1775.285084 -1785.360369 -1643.043838
51862    gdb_51863                  O=CCC1COCC=C1       4.01524    0.918630    0.786360   1.6080   78.77 -0.2489 -0.0265  0.2223  1425.1751  0.159059 -423.036446 -423.027785 -423.026841 -423.070910  31.576 -1868.190929 -1879.642969 -1890.311877 -1740.306478
51863    gdb_51864                  O=CCC1OCCC=C1       4.26173    0.903240    0.781600   3.7248   78.85 -0.2412 -0.0181  0.2231  1441.7459  0.158906 -423.040910 -423.032194 -423.031250 -423.075536  31.737 -1870.992130 -1882.409656 -1893.078564 -1743.209334
51864    gdb_51865                  O=CNC1CCCC=C1       3.80376    0.943630    0.836140   3.7653   83.41 -0.2388  0.0127  0.2515  1411.6668  0.173041 -403.196515 -403.187896 -403.186952 -403.230835  32.318 -1956.364729 -1968.731676 -1979.993580 -1821.652352
51865    gdb_51866                  O=CNC1COCC=C1       3.97727    0.964510    0.853830   4.3171   76.56 -0.2446  0.0040  0.2487  1348.8998  0.148936 -439.110421 -439.102050 -439.101106 -439.144439  30.786 -1766.006736 -1776.751573 -1786.827485 -1644.219790
51866    gdb_51867                  O=COC1CCCC=C1       4.41722    0.870280    0.764270   4.5099   79.91 -0.2567  0.0027  0.2595  1473.7479  0.159982 -423.069208 -423.060712 -423.059767 -423.103551  31.296 -1888.749379 -1900.304957 -1910.973238 -1760.788999
51867    gdb_51868                  O=COC1COCC=C1       4.66375    0.885120    0.779100   3.5868   72.98 -0.2648 -0.0054  0.2594  1410.3177  0.135895 -458.982244 -458.973993 -458.973049 -459.016262  29.772 -1697.845454 -1707.777039 -1717.259955 -1582.796071
51868    gdb_51869                  O=COC1OCCC=C1       4.44598    0.951800    0.827660   5.1040   72.68 -0.2659 -0.0037  0.2621  1355.7679  0.136010 -458.989524 -458.981347 -458.980402 -459.023150  29.667 -1702.413719 -1712.391740 -1721.874028 -1587.118353
51869    gdb_51870                   N=COC1CCCCO1       4.21374    0.928230    0.799720   4.1614   78.55 -0.2604  0.0252  0.2855  1445.9277  0.172289 -440.300004 -440.291417 -440.290473 -440.333785  32.097 -1884.629155 -1897.015555 -1908.277459 -1749.322527
51870    gdb_51871                   N=COC1CCCOC1       4.20911    0.878080    0.768280   2.7449   78.52 -0.2490  0.0232  0.2722  1487.1011  0.172336 -440.291024 -440.282379 -440.281434 -440.325093  32.143 -1878.994124 -1891.344129 -1902.605405 -1743.868219
51871    gdb_51872                   N=COC1CCOCC1       4.34984    0.857950    0.756680   3.2935   78.44 -0.2584  0.0236  0.2820  1497.2671  0.172249 -440.291890 -440.283246 -440.282301 -440.326002  32.130 -1879.537547 -1891.888179 -1903.149456 -1744.438624
51872    gdb_51873                   N=COC1CNCCO1       4.33869    0.932160    0.805320   4.2835   75.26 -0.2248  0.0217  0.2465  1414.6051  0.161023 -456.334873 -456.326391 -456.325447 -456.368581  31.477 -1757.905595 -1769.468703 -1780.137611 -1628.930533
51873    gdb_51874                   N=COC1COCCO1       4.46272    0.935780    0.810830   3.4086   71.69 -0.2510  0.0182  0.2692  1388.8198  0.148328 -476.212652 -476.204297 -476.203353 -476.246335  30.527 -1693.481756 -1704.236005 -1714.311917 -1571.228570
51874    gdb_51875                   N=COC1COCOC1       4.50032    0.878100    0.776100   1.6148   71.15 -0.2564  0.0178  0.2741  1436.1759  0.148569 -476.211506 -476.203068 -476.202124 -476.246540  30.407 -1692.762631 -1703.464797 -1713.540709 -1571.357210
51875    gdb_51876                 C1CCC(CC1)CC=O       3.57567    0.864060    0.740490   2.8593   86.42 -0.2463 -0.0184  0.2279  1568.6884  0.206812 -388.331333 -388.322162 -388.321218 -388.366012  34.660 -2189.225789 -2203.912637 -2216.953529 -2034.990352
51876    gdb_51877                   O=CCC1CCCCO1       3.93451    0.869830    0.755820   3.6769   79.92 -0.2392 -0.0164  0.2228  1516.4388  0.182928 -424.252280 -424.243360 -424.242416 -424.286751  33.160 -2003.286087 -2016.352707 -2028.207607 -1862.035066
51877    gdb_51878                   O=CCC1CCCOC1       3.70231    0.886040    0.758550   3.2572   79.61 -0.2498 -0.0235  0.2263  1501.4882  0.182991 -424.247492 -424.238585 -424.237641 -424.282015  33.040 -2000.281574 -2013.356351 -2025.211251 -1859.063183
51878    gdb_51879                   C1COCCC1CC=O       3.80418    0.865530    0.747370   2.4091   79.51 -0.2478 -0.0235  0.2244  1510.0595  0.182932 -424.247822 -424.238914 -424.237970 -424.282390  33.029 -2000.488652 -2013.562802 -2025.417702 -1859.298499
51879    gdb_51880                   O=CCC1CCOCO1       4.24331    0.868910    0.761000   2.5545   72.53 -0.2458 -0.0224  0.2233  1460.8338  0.159299 -460.174319 -460.165709 -460.164764 -460.208664  31.355 -1818.031625 -1829.515040 -1840.183320 -1689.816476
51880    gdb_51881                   O=CCC1COCCO1       4.18007    0.876030    0.764290   2.8355   73.21 -0.2393 -0.0219  0.2174  1458.7112  0.159049 -460.166227 -460.157565 -460.156621 -460.200543  31.544 -1812.953822 -1824.404606 -1835.073514 -1684.720475
51881    gdb_51882                 C1C(COCO1)CC=O       3.91266    0.898740    0.772720   1.9128   72.19 -0.2559 -0.0297  0.2262  1435.7519  0.159408 -460.169451 -460.160840 -460.159895 -460.203909  31.240 -1814.976911 -1826.459698 -1837.127979 -1686.832671
51882    gdb_51883                 C1COC(OC1)CC=O       4.11460    0.912080    0.788690   4.0364   72.87 -0.2479 -0.0205  0.2273  1433.3612  0.159105 -460.177204 -460.168582 -460.167638 -460.211607  31.474 -1819.841988 -1831.317873 -1841.986781 -1691.663235
51883    gdb_51884                   C1COCCN1CC=O       4.12424    0.878000    0.768130   1.9105   76.86 -0.2323 -0.0287  0.2036  1463.9785  0.171270 -440.280258 -440.271591 -440.270647 -440.314262  32.072 -1872.238362 -1884.574562 -1895.836466 -1737.071669
51884    gdb_51885                 C1CCC(CC1)NC=O       3.36588    0.921080    0.836370   3.7106   83.90 -0.2470  0.0361  0.2831  1462.7464  0.196799 -404.406135 -404.397195 -404.396251 -404.441178  33.839 -2087.560546 -2101.503168 -2113.951064 -1939.930896
51885    gdb_51886                   O=CNC1CCCOC1       3.53197    0.942460    0.851280   4.2533   77.12 -0.2434  0.0291  0.2725  1399.6819  0.172952 -440.321598 -440.312944 -440.311999 -440.356030  32.226 -1898.179584 -1910.523942 -1921.785218 -1763.281465
51886    gdb_51887                   C1COCCC1NC=O       3.60909    0.917770    0.841260   2.7674   76.94 -0.2502  0.0307  0.2808  1408.0931  0.173023 -440.322523 -440.313894 -440.312950 -440.357034  32.171 -1898.760030 -1911.120075 -1922.381979 -1763.911484
51887    gdb_51888                 C1C(COCO1)NC=O       3.73707    0.950400    0.864410   4.3047   69.85 -0.2514  0.0210  0.2724  1343.6101  0.149366 -476.242434 -476.234121 -476.233176 -476.276453  30.416 -1712.170229 -1722.950834 -1733.026118 -1590.127886
51888    gdb_51889                 C1CCC(CC1)OC=O       4.06911    0.844730    0.743410   4.4030   80.58 -0.2727  0.0130  0.2857  1538.4043  0.183853 -424.280261 -424.271470 -424.270525 -424.315053  32.783 -2020.844416 -2033.991985 -2045.846257 -1879.794826
51889    gdb_51890                   O=COC1CCCCO1       4.24422    0.918680    0.794370   5.0765   73.58 -0.2673  0.0062  0.2735  1425.0019  0.160034 -460.202713 -460.194302 -460.193357 -460.236317  31.119 -1835.849116 -1847.457405 -1858.125685 -1707.168982
51890    gdb_51891                   O=COC1CCCOC1       4.27277    0.860370    0.758080   3.7295   73.74 -0.2615  0.0061  0.2676  1473.5976  0.160034 -460.194703 -460.186196 -460.185252 -460.228954  31.164 -1830.822768 -1842.370817 -1853.039725 -1702.548634
51891    gdb_51892                   C1COCCC1OC=O       4.41129    0.840230    0.746780   3.4699   73.71 -0.2652  0.0076  0.2729  1484.6526  0.160014 -460.195727 -460.187219 -460.186275 -460.230362  31.110 -1831.465338 -1843.012758 -1853.681666 -1703.432166
51892    gdb_51893                   O=COC1CNCCO1       4.37079    0.922310    0.799730   4.7901   70.35 -0.2304  0.0025  0.2329  1393.9522  0.148756 -476.237441 -476.229134 -476.228190 -476.270970  30.506 -1709.037077 -1719.821446 -1729.897358 -1586.687254
51893    gdb_51894                   O=COC1COCCO1       4.49813    0.925430    0.804770   3.9811   66.84 -0.2574 -0.0015  0.2559  1368.6802  0.136049 -496.115020 -496.106838 -496.105894 -496.148542  29.555 -1644.487736 -1654.461991 -1663.944908 -1528.871085
51894    gdb_51895                 C1C(COCO1)OC=O       4.52223    0.872620    0.771380   2.2935   66.38 -0.2729 -0.0021  0.2708  1411.7115  0.136395 -496.114741 -496.106539 -496.105595 -496.148769  29.387 -1644.312661 -1654.274366 -1663.757282 -1529.013530
51895    gdb_51896                O=CCN=C1OC2CC12       6.88875    0.731780    0.700750   4.8841   73.98 -0.2433 -0.0194  0.2238  1560.3060  0.122251 -437.851993 -437.843633 -437.842689 -437.886688  29.629 -1604.183460 -1613.158094 -1622.048014 -1496.192299
51896    gdb_51897               C1C(=NCC=O)NC=N1       6.87468    0.711790    0.650200   3.0528   74.44 -0.2398 -0.0286  0.2112  1611.6426  0.123316 -434.089551 -434.080733 -434.079789 -434.125675  30.237 -1592.378134 -1601.064741 -1609.954661 -1484.923492
51897    gdb_51898               C1C=CC(=NCC=O)O1       6.28834    0.741680    0.675060   5.6641   77.61 -0.2375 -0.0401  0.1974  1582.6062  0.123016 -437.909271 -437.900802 -437.899858 -437.944531  29.493 -1640.125921 -1649.032156 -1657.922076 -1532.489302
51898    gdb_51899                C1CC(=NCC=O)OC1       5.56072    0.718760    0.659500   5.6009   76.42 -0.2380 -0.0132  0.2248  1663.3627  0.146780 -439.113385 -439.104404 -439.103459 -439.149365  31.237 -1767.866673 -1778.228729 -1788.304014 -1647.310899
51899    gdb_51900                C1C(=NCC=O)OCO1       6.03002    0.717060    0.659930   3.5330   69.07 -0.2460 -0.0213  0.2248  1609.5101  0.122876 -475.030596 -475.021875 -475.020931 -475.066089  29.548 -1579.582598 -1588.330073 -1597.219993 -1471.836165
51900    gdb_51901                C1COC(=NCC=O)N1       5.93564    0.729940    0.669090   6.2663   73.56 -0.2258 -0.0084  0.2174  1620.1173  0.135848 -455.165306 -455.156443 -455.155498 -455.201056  30.574 -1651.843396 -1661.390318 -1670.872607 -1537.520669
51901    gdb_51902                C1CC(C1)N=CNC=O       4.73233    0.691530    0.630290   1.8824   84.40 -0.2478 -0.0195  0.2283  1757.5131  0.159837 -419.226566 -419.217642 -419.216697 -419.261234  32.339 -1826.617831 -1837.904208 -1848.572488 -1698.501201
51902    gdb_51903                C1C(CO1)N=CNC=O       4.87100    0.689260    0.629990   2.8638   76.45 -0.2479 -0.0293  0.2186  1703.4272  0.135865 -455.142117 -455.133302 -455.132358 -455.177034  30.624 -1637.292090 -1646.869133 -1656.352049 -1522.446648
51903    gdb_51904                C1CC(C1)N=COC=O       5.92952    0.662700    0.621010   4.1136   77.58 -0.2620 -0.0267  0.2353  1755.5573  0.146568 -439.093677 -439.084673 -439.083729 -439.128771  31.615 -1755.499726 -1765.847349 -1775.923261 -1634.387979
51904    gdb_51905                C1C(CO1)N=COC=O       9.07338    0.549730    0.539390   3.6663   73.38 -0.2546 -0.0336  0.2210  1937.0880  0.122456 -475.008066 -474.999214 -474.998270 -475.043221  29.862 -1565.444820 -1574.110092 -1583.000012 -1457.486289
51905    gdb_51906                  C1CC1OC=NCC=O       7.62380    0.524750    0.518560   4.1884   78.78 -0.2419 -0.0212  0.2207  2089.0941  0.144295 -439.065055 -439.055380 -439.054436 -439.101869  33.165 -1737.539163 -1747.465728 -1757.541640 -1617.506731
51906    gdb_51907                  C1CC1CN=CNC=O       3.46044    0.761310    0.648920   1.7262   82.67 -0.2483 -0.0164  0.2319  1705.1192  0.159193 -419.220649 -419.211337 -419.210393 -419.255863  33.309 -1822.904860 -1833.947763 -1844.616671 -1695.130850
51907    gdb_51908                  O=CNC=NCC1CN1       3.48191    0.780380    0.660750   3.2243   79.33 -0.2498 -0.0205  0.2293  1656.0400  0.148043 -435.259757 -435.250611 -435.249667 -435.294868  32.283 -1698.841311 -1709.099200 -1719.175112 -1577.380041
51908    gdb_51909                  O=CNC=NCC1CO1       3.46295    0.799420    0.668600   3.0380   75.85 -0.2511 -0.0203  0.2308  1618.6121  0.135143 -455.141514 -455.132418 -455.131474 -455.176725  31.598 -1636.913702 -1646.314415 -1655.797331 -1522.252748
51909    gdb_51910                  C1CC1CN=COC=O       6.71797    0.615180    0.580830   4.3902   76.84 -0.2616 -0.0231  0.2385  1853.7598  0.146011 -439.087923 -439.078571 -439.077627 -439.123348  32.560 -1751.889039 -1762.018289 -1772.094201 -1630.984997
51910    gdb_51911                  O=COC=NCC1CN1       4.62251    0.666640    0.599680   4.2963   74.50 -0.2640 -0.0225  0.2415  1775.0126  0.134828 -455.124753 -455.115638 -455.114694 -455.159789  31.554 -1626.396024 -1635.784814 -1645.267730 -1511.625255
51911    gdb_51912                  O=COC=NCC1CO1       4.59457    0.680230    0.606650   4.9522   71.00 -0.2676 -0.0221  0.2454  1736.2479  0.121900 -475.006539 -474.997445 -474.996500 -475.041686  30.899 -1564.486614 -1573.000028 -1581.889321 -1456.523063
51912    gdb_51913                 C(C=O)N=CNCC#N       6.12810    0.525410    0.504740   2.8946   76.22 -0.2417 -0.0260  0.2156  2044.2157  0.121853 -434.078017 -434.068049 -434.067104 -434.115511  32.904 -1585.140445 -1593.105416 -1601.994709 -1478.545491
51913    gdb_51914                   C#CCOC=NCC=O       5.22695    0.559280    0.531600   3.9561   76.42 -0.2447 -0.0229  0.2218  1983.0157  0.119713 -437.839741 -437.829748 -437.828804 -437.877016  33.503 -1596.495220 -1604.445132 -1613.335052 -1490.123032
51914    gdb_51915                 C(C=O)N=COCC#N       3.58330    0.626470    0.553780   4.7572   71.54 -0.2545 -0.0310  0.2234  1872.3826  0.109253 -453.942466 -453.932815 -453.931871 -453.979576  31.584 -1512.351911 -1519.627250 -1527.924174 -1412.253558
51915    gdb_51916                   C#CCCN=CNC=O       4.85306    0.587430    0.527390   2.0017   83.03 -0.2496 -0.0239  0.2257  1972.4758  0.134165 -417.999841 -417.990111 -417.989167 -418.035470  33.984 -1684.688473 -1693.691972 -1703.174888 -1570.545840
51916    gdb_51917                 C(CN=CNC=O)C#N       7.13117    0.496840    0.478460   4.8892   78.82 -0.2719 -0.0383  0.2336  2138.6892  0.123881 -434.111284 -434.101905 -434.100961 -434.147047  31.800 -1606.015787 -1614.350361 -1623.240281 -1498.334615
51917    gdb_51918                   C#CCCN=COC=O      11.39287    0.510060    0.492370   3.4861   76.70 -0.2619 -0.0306  0.2313  2075.4063  0.120864 -437.866423 -437.856606 -437.855662 -437.902386  33.255 -1613.238415 -1621.298768 -1630.188688 -1506.042935
51918    gdb_51919                 C(CN=COC=O)C#N      12.22962    0.451860    0.448980   2.2489   73.90 -0.2954 -0.0404  0.2550  2244.0940  0.110447 -453.974438 -453.965021 -453.964077 -454.010261  31.114 -1532.414629 -1539.836805 -1548.133729 -1431.508671
51919    gdb_51920                  N=COCC#CC1CC1       3.92504    0.626440    0.570540   3.9681   85.57 -0.2492  0.0202  0.2694  1935.8131  0.146402 -401.897879 -401.888173 -401.887229 -401.935109  33.377 -1769.310571 -1779.218311 -1789.294223 -1649.795207
51920    gdb_51921                  N=COCC#CC1CN1       3.85718    0.632760    0.574210   2.3215   81.81 -0.2474  0.0088  0.2562  1890.9875  0.135296 -417.935840 -417.926321 -417.925377 -417.972710  32.337 -1644.527269 -1653.663173 -1663.146089 -1531.163376
51921    gdb_51922                  N=COCC#CC1CO1       3.95763    0.622110    0.565830   3.3630   77.62 -0.2662 -0.0009  0.2653  1889.9193  0.122282 -437.813773 -437.804327 -437.803383 -437.850856  31.608 -1580.200066 -1588.493225 -1597.383145 -1473.707397
51922    gdb_51923                  C1CC1C#CCCC=O       8.92644    0.445170    0.443950   3.0003   88.93 -0.2367 -0.0255  0.2112  2420.9283  0.156964 -385.860806 -385.850720 -385.849776 -385.899207  34.453 -1894.651101 -1905.209568 -1915.878476 -1769.493176
51923    gdb_51924                  O=CCCC#CC1CN1       6.61611    0.471440    0.458170   1.1343   85.05 -0.2364 -0.0306  0.2058  2305.7985  0.145831 -401.899471 -401.889557 -401.888612 -401.937457  33.447 -1770.309566 -1780.086783 -1790.162068 -1651.268598
51924    gdb_51925                  O=CCCC#CC1CO1       8.91367    0.448680    0.442920   2.3037   81.38 -0.2510 -0.0309  0.2200  2352.3916  0.132819 -421.778191 -421.768343 -421.767399 -421.816596  32.720 -1706.476213 -1715.406293 -1724.889209 -1594.435736
51925    gdb_51926                  C1CC1C#CCNC=O       5.09920    0.538350    0.529940   4.0370   85.46 -0.2392  0.0253  0.2645  2089.4882  0.146943 -401.931566 -401.921814 -401.920870 -401.969377  33.540 -1790.449467 -1800.328341 -1810.404253 -1671.298685
51926    gdb_51927                  O=CNCC#CC1CN1       4.78580    0.554380    0.541350   3.2687   81.70 -0.2408  0.0143  0.2551  2016.4799  0.135813 -417.969781 -417.960212 -417.959268 -418.007338  32.503 -1665.825552 -1674.930080 -1684.412996 -1552.892757
51927    gdb_51928                  O=CNCC#CC1CO1       7.21535    0.508090    0.500830   2.1123   78.32 -0.2527  0.0076  0.2603  2112.0906  0.122832 -437.848350 -437.838865 -437.837921 -437.885889  31.773 -1601.897445 -1610.166131 -1619.056051 -1495.690919
51928    gdb_51929                  C1CC1C#CCOC=O       3.75518    0.628390    0.564980   4.5318   80.88 -0.2545  0.0023  0.2568  1914.9854  0.134107 -421.801062 -421.791523 -421.790579 -421.838501  32.392 -1720.827971 -1729.951952 -1739.434868 -1608.181320
51929    gdb_51930                  O=COCC#CC1CN1       4.12656    0.606120    0.557040   2.6695   77.52 -0.2512 -0.0044  0.2469  1912.2334  0.123036 -437.838862 -437.829530 -437.828586 -437.875656  31.348 -1595.943640 -1604.308335 -1613.198255 -1489.269620
51930    gdb_51931                  O=COCC#CC1CO1       4.60286    0.582000    0.537540   4.5772   73.60 -0.2712 -0.0073  0.2639  1945.6608  0.109993 -457.716688 -457.707424 -457.706480 -457.753482  30.650 -1531.549294 -1539.068106 -1547.365030 -1431.612838
51931    gdb_51932                   N=COCC#CCC#C       3.26204    0.626250    0.564010   3.3615   80.87 -0.2643  0.0146  0.2789  1916.8242  0.121136 -400.670225 -400.660121 -400.659177 -400.708282  34.044 -1626.798257 -1634.679143 -1643.569063 -1521.172805
51932    gdb_51933                   N=COCC#CCC#N       3.29254    0.624160    0.562180   2.3467   76.02 -0.2752 -0.0007  0.2745  1887.5538  0.110837 -416.776279 -416.766567 -416.765623 -416.813969  31.964 -1544.743925 -1551.981614 -1560.278538 -1445.265551
51933    gdb_51934                   C#CCC#CCCC=O       5.92799    0.459270    0.444780   2.1916   84.39 -0.2498 -0.0285  0.2213  2349.9222  0.131727 -384.634158 -384.623690 -384.622745 -384.673338  35.126 -1752.770061 -1761.311714 -1770.794002 -1641.471928
51934    gdb_51935                 C(CC#CCC#N)C=O       5.88198    0.460840    0.445370   2.5694   79.50 -0.2601 -0.0352  0.2248  2306.7325  0.121458 -400.740927 -400.730830 -400.729886 -400.780075  33.041 -1671.164399 -1679.049677 -1687.939597 -1566.223558
51935    gdb_51936                   C#CCC#CCNC=O       5.60477    0.516820    0.496730   3.2874   81.26 -0.2518  0.0202  0.2719  2123.3105  0.121714 -400.704333 -400.694202 -400.693258 -400.742879  34.186 -1648.201334 -1656.065277 -1664.955197 -1542.882734
51936    gdb_51937                 C(C#CCNC=O)C#N       5.20780    0.528560    0.508170   0.6192   76.21 -0.2627  0.0038  0.2665  2051.3854  0.111463 -416.810819 -416.801096 -416.800151 -416.848904  32.085 -1566.418086 -1573.648872 -1581.945169 -1467.187578
51937    gdb_51938                   C#CCC#CCOC=O       3.37799    0.606120    0.550080   3.9505   76.47 -0.2710 -0.0021  0.2689  1930.2545  0.108883 -420.573223 -420.563304 -420.562359 -420.611277  33.046 -1578.199568 -1585.307990 -1593.604286 -1479.309797
51938    gdb_51939                 C(C#CCOC=O)C#N       3.76137    0.573660    0.535440   3.4665   71.82 -0.2873 -0.0138  0.2735  1947.8890  0.098557 -436.678847 -436.669307 -436.668363 -436.716589  30.979 -1495.875407 -1502.332475 -1510.036403 -1403.167227
51939    gdb_51940                   N=COCC#CCC=O       5.15139    0.508620    0.484230   2.5667   77.62 -0.2608 -0.0382  0.2227  2156.6434  0.120862 -437.851791 -437.841637 -437.840693 -437.890453  32.969 -1604.056704 -1611.905586 -1620.795506 -1498.554870
51940    gdb_51941                 C(C=O)C#CCNC=O       5.32375    0.483440    0.465040   3.8591   77.39 -0.2526 -0.0351  0.2175  2233.8962  0.121466 -437.885840 -437.875666 -437.874722 -437.924974  33.110 -1625.422758 -1633.259090 -1642.149010 -1520.217109
51941    gdb_51942                 C(C=O)C#CCOC=O       5.67459    0.488900    0.469770   2.3104   73.25 -0.2647 -0.0411  0.2235  2182.0456  0.108596 -457.754739 -457.744765 -457.743821 -457.793421  31.979 -1555.426639 -1562.499920 -1570.796844 -1456.674920
51942    gdb_51943                 C(CC#CCC=O)C=O       8.17486    0.411650    0.408170   0.2550   80.65 -0.2526 -0.0341  0.2185  2517.4204  0.131487 -421.815870 -421.805348 -421.804404 -421.855433  34.042 -1730.120124 -1738.627264 -1748.110180 -1618.806303
51943    gdb_51944                N=COCC(=O)C1CC1       5.18658    0.761980    0.718370   5.2009   76.63 -0.2482 -0.0272  0.2210  1583.3405  0.146115 -439.082218 -439.072908 -439.071964 -439.117697  32.761 -1748.309100 -1758.464706 -1768.540618 -1627.438944
51944    gdb_51945                N=COCC(=O)C1CN1       5.12280    0.769070    0.727520   4.3901   72.93 -0.2591 -0.0422  0.2170  1542.2778  0.135003 -455.120439 -455.111305 -455.110361 -455.155731  31.682 -1623.688950 -1633.065817 -1642.548733 -1509.078824
51945    gdb_51946                N=COCC(=O)C1CO1       2.76225    1.014850    0.831280   2.5025   67.73 -0.2560 -0.0489  0.2070  1363.8760  0.121699 -474.993338 -474.984067 -474.983123 -475.029909  31.194 -1556.202867 -1564.605213 -1573.495133 -1449.132889
51946    gdb_51947                N=COCC(=O)N1CC1       2.88009    1.032160    0.948830   1.7006   72.30 -0.2518 -0.0187  0.2331  1303.8173  0.135031 -455.126982 -455.117747 -455.116803 -455.162856  31.622 -1627.794742 -1637.108230 -1646.591146 -1513.549825
51947    gdb_51948                C1CC1C(=O)CCC=O       5.92807    0.612310    0.591450   3.8481   79.48 -0.2504 -0.0216  0.2287  1861.3089  0.156649 -423.046782 -423.037042 -423.036097 -423.083416  33.773 -1874.676862 -1885.451819 -1896.120100 -1748.154105
51948    gdb_51949                O=CCCC(=O)C1CN1       5.93388    0.617220    0.595370   1.9517   75.86 -0.2563 -0.0353  0.2210  1820.0138  0.145561 -439.086030 -439.076487 -439.075543 -439.122385  32.684 -1750.701164 -1760.710560 -1770.786472 -1630.380706
51949    gdb_51950                O=CCCC(=O)C1CO1       3.42118    0.751050    0.658110   2.9366   71.04 -0.2541 -0.0394  0.2147  1643.9685  0.132387 -458.961225 -458.951743 -458.950799 -458.997611  32.208 -1684.655842 -1693.814963 -1703.297879 -1571.092401
51950    gdb_51951                C1CN1C(=O)CCC=O       4.58068    0.689390    0.630780   3.6649   75.74 -0.2522 -0.0219  0.2303  1725.2025  0.145227 -439.092267 -439.082669 -439.081725 -439.128729  32.726 -1754.614938 -1764.589821 -1774.665733 -1634.361623
51951    gdb_51952                C1CC1C(=O)NCC=O       5.56115    0.667400    0.654180   3.7484   76.45 -0.2503 -0.0312  0.2191  1714.7269  0.146085 -439.113883 -439.104364 -439.103420 -439.149998  33.223 -1768.179172 -1778.203629 -1788.279541 -1647.708112
51952    gdb_51953                O=CCNC(=O)C1CN1       5.50542    0.675760    0.660290   2.3194   72.71 -0.2582 -0.0380  0.2202  1671.2499  0.135093 -455.153582 -455.144263 -455.143319 -455.189536  32.083 -1644.486481 -1653.747259 -1663.230175 -1530.291766
51953    gdb_51954                O=CCNC(=O)C1CO1       3.72389    0.800080    0.710870   3.3358   67.80 -0.2548 -0.0350  0.2198  1534.9812  0.122181 -475.031810 -475.022653 -475.021709 -475.067523  31.307 -1580.344393 -1588.818275 -1597.708195 -1472.736013
51954    gdb_51955                C1CN1C(=O)NCC=O       4.54608    0.746540    0.689300   3.5478   72.09 -0.2505 -0.0314  0.2191  1599.2886  0.134381 -455.154827 -455.145415 -455.144470 -455.191071  32.193 -1645.267730 -1654.470149 -1663.952438 -1531.254992
51955    gdb_51956                C1CC1C(=O)OCC=O       5.53941    0.695810    0.681990   3.2274   71.94 -0.2628 -0.0343  0.2285  1646.9774  0.133441 -458.990441 -458.981134 -458.980190 -459.027290  31.842 -1702.989145 -1712.258080 -1721.740996 -1589.716240
51956    gdb_51957                O=CCOC(=O)C1CN1       4.81121    0.804720    0.767040   2.3619   67.58 -0.2653 -0.0357  0.2297  1464.9324  0.122687 -475.028728 -475.019785 -475.018841 -475.063993  30.688 -1578.410411 -1587.018579 -1595.908499 -1470.520906
51957    gdb_51958                O=CCOC(=O)C1CO1       4.38853    0.848960    0.798870   2.8874   63.31 -0.2654 -0.0356  0.2298  1399.3767  0.109464 -494.902170 -494.893234 -494.892290 -494.937627  30.150 -1511.265065 -1518.989073 -1527.285997 -1410.233606
51958    gdb_51959                C1CN1C(=O)OCC=O       5.39824    0.830630    0.761310   4.5160   67.97 -0.2566 -0.0268  0.2298  1450.9805  0.122130 -475.029798 -475.020784 -475.019839 -475.065092  30.750 -1579.081845 -1587.645461 -1596.534753 -1471.210538
51959    gdb_51960                C1CC1C(=O)CNC=O       5.39558    0.698130    0.651950   3.4580   75.95 -0.2494 -0.0295  0.2198  1693.0433  0.146671 -439.121546 -439.112202 -439.111258 -439.157669  32.680 -1772.987774 -1783.122044 -1793.197956 -1652.521734
51960    gdb_51961                O=CNCC(=O)C1CN1       5.43784    0.704700    0.655970   2.2351   72.47 -0.2558 -0.0439  0.2119  1653.3682  0.135516 -455.159814 -455.150637 -455.149693 -455.195710  31.662 -1648.397117 -1657.747001 -1667.229917 -1534.166006
51961    gdb_51962                O=CNCC(=O)C1CO1       3.12329    0.904680    0.745680   3.1023   67.52 -0.2544 -0.0471  0.2073  1461.4914  0.122397 -475.034681 -475.025606 -475.024661 -475.070458  31.132 -1582.145972 -1590.671309 -1599.560602 -1474.577752
51962    gdb_51963                C1CN1C(=O)CNC=O       2.74818    1.239440    1.034420   1.8428   70.22 -0.2475 -0.0012  0.2463  1187.5350  0.135726 -455.164875 -455.155787 -455.154843 -455.199945  31.663 -1651.572940 -1660.978672 -1670.461588 -1536.823507
51963    gdb_51964                C1CC1C(=O)COC=O       5.20144    0.765570    0.720210   6.2000   71.83 -0.2647 -0.0340  0.2306  1549.5919  0.133910 -458.985828 -458.976721 -458.975776 -459.021093  31.744 -1700.094446 -1709.488883 -1718.971172 -1585.827567
51964    gdb_51965                O=COCC(=O)C1CN1       5.18084    0.770840    0.726910   4.9466   68.21 -0.2746 -0.0493  0.2253  1511.9861  0.122753 -475.023753 -475.014804 -475.013859 -475.058896  30.688 -1575.288553 -1583.892957 -1592.782249 -1467.322492
51965    gdb_51966                O=COCC(=O)C1CO1       4.63011    0.817330    0.759560   5.6174   63.74 -0.2723 -0.0528  0.2195  1439.7139  0.109557 -494.898732 -494.889824 -494.888879 -494.933929  30.229 -1509.107689 -1516.849268 -1525.145564 -1407.913078
51966    gdb_51967                C1CN1C(=O)COC=O       5.25501    0.806320    0.737570   6.0437   68.67 -0.2670 -0.0216  0.2454  1484.3190  0.122547 -475.031366 -475.022387 -475.021443 -475.066538  30.691 -1580.065779 -1588.651358 -1597.541278 -1472.117916
51967    gdb_51968                 N=COCC(=O)CC#C       5.29313    0.711510    0.645630   4.3902   74.39 -0.2536 -0.0354  0.2182  1658.6874  0.120301 -437.852046 -437.842230 -437.841285 -437.888283  33.717 -1604.216718 -1612.277699 -1621.166991 -1497.193176
51968    gdb_51969                 N=COCC(=O)CC#N       5.33716    0.708640    0.645120   4.8695   69.50 -0.2704 -0.0546  0.2158  1629.6009  0.109935 -453.957139 -453.947672 -453.946728 -453.993280  31.685 -1521.559350 -1528.950151 -1537.247075 -1420.852941
51969    gdb_51970                 C#CCC(=O)CCC=O       2.71627    0.774960    0.624250   3.0113   76.08 -0.2534 -0.0309  0.2225  1701.6408  0.130993 -421.819155 -421.808965 -421.808021 -421.856507  34.674 -1732.181491 -1740.896964 -1750.379880 -1619.480247
51970    gdb_51971               C(CC(=O)CC#N)C=O       2.75665    0.773080    0.624390   2.3653   71.24 -0.2621 -0.0498  0.2122  1674.0588  0.120596 -437.924791 -437.914934 -437.913990 -437.962049  32.672 -1649.864861 -1657.900113 -1666.790033 -1543.482005
51971    gdb_51972                 C#CCC(=O)NCC=O       2.64619    0.869280    0.685320   3.3622   73.28 -0.2543 -0.0341  0.2202  1565.2426  0.120798 -437.889820 -437.879956 -437.879012 -437.926536  33.814 -1627.920243 -1635.951104 -1644.841024 -1521.197278
51972    gdb_51973                 C#CCC(=O)OCC=O       4.37366    0.804120    0.714780   3.0947   68.23 -0.2641 -0.0343  0.2298  1505.3394  0.108151 -457.760550 -457.750890 -457.749946 -457.797761  32.578 -1559.073093 -1566.343413 -1574.640337 -1459.398309
51973    gdb_51974               C(C=O)OC(=O)CC#N       3.44459    0.868260    0.758750   2.3412   63.45 -0.2744 -0.0442  0.2301  1427.0219  0.097773 -473.866348 -473.857031 -473.856087 -473.903252  30.582 -1476.858119 -1483.454494 -1491.158422 -1383.368063
51974    gdb_51975                 C#CCC(=O)CNC=O       6.95136    0.632140    0.583970   2.2466   73.25 -0.2558 -0.0381  0.2177  1784.5496  0.120673 -437.891152 -437.881158 -437.880214 -437.929097  33.722 -1628.756085 -1636.705369 -1645.595289 -1522.804328
51975    gdb_51976               C(C#N)C(=O)CNC=O       6.89923    0.633620    0.585690   1.6996   68.28 -0.2665 -0.0570  0.2095  1747.0150  0.110358 -453.996226 -453.986610 -453.985666 -454.033850  31.703 -1546.086795 -1553.384097 -1561.681021 -1446.310981
51976    gdb_51977                 C#CCC(=O)COC=O       5.32230    0.713120    0.645890   5.4395   69.56 -0.2689 -0.0425  0.2264  1627.5156  0.108106 -457.755233 -457.745625 -457.744681 -457.791191  32.683 -1555.736628 -1563.039578 -1571.336502 -1455.275575
51977    gdb_51978               C(C#N)C(=O)COC=O       5.40224    0.707980    0.643710   5.8987   64.69 -0.2904 -0.0619  0.2285  1601.8537  0.097741 -473.859659 -473.850400 -473.849456 -473.895504  30.664 -1472.660712 -1479.293482 -1486.997410 -1378.506124
51978    gdb_51979               C(CC(=N)NC=O)C=O       4.57244    0.654710    0.598950   2.3491   72.98 -0.2576 -0.0373  0.2203  1763.6957  0.134568 -455.184045 -455.174360 -455.173416 -455.220677  32.715 -1663.602288 -1672.633397 -1682.116313 -1549.833023
51979    gdb_51980               C(C(=N)NC=O)NC=O       2.90348    1.092310    0.842760   4.2227   68.52 -0.2500 -0.0232  0.2267  1308.5259  0.125398 -471.263973 -471.255094 -471.254150 -471.298259  31.171 -1565.153656 -1573.801357 -1582.691277 -1456.289629
51980    gdb_51981               C(C(=N)NC=O)OC=O       3.41046    0.834890    0.724820   1.8953   65.51 -0.2664 -0.0381  0.2283  1487.6578  0.111710 -491.128051 -491.118988 -491.118044 -491.163627  30.634 -1492.132316 -1499.776003 -1508.072927 -1390.815340
51981    gdb_51982               C(C=O)OC(=N)NC=O       7.16780    0.624500    0.576530   3.6079   66.44 -0.2608 -0.0516  0.2092  1771.4296  0.109587 -491.105402 -491.095721 -491.094777 -491.142513  31.674 -1477.919864 -1485.175751 -1493.472675 -1377.566115
51982    gdb_51983               C(C=O)NC(=N)NC=O       3.79845    0.856430    0.732380   4.9378   70.11 -0.2313 -0.0252  0.2061  1468.1034  0.123099 -471.244123 -471.234709 -471.233765 -471.279768  32.627 -1552.697602 -1561.009586 -1569.899506 -1444.686360
51983    gdb_51984               C(CC(=O)NC=N)C=O       6.57098    0.558080    0.525920   2.1980   76.06 -0.2584 -0.0304  0.2279  1983.8113  0.134254 -455.192483 -455.182691 -455.181747 -455.229165  33.026 -1668.897209 -1677.861175 -1687.344091 -1555.159320
51984    gdb_51985               C(C(=O)NC=N)NC=O       2.25943    1.210280    0.832620   3.6067   70.47 -0.2523 -0.0218  0.2306  1328.8978  0.124934 -471.265476 -471.256333 -471.255389 -471.300277  31.695 -1566.096802 -1574.578841 -1583.468761 -1457.555942
51985    gdb_51986                 N=CNC(=O)COC=N       6.75903    0.663450    0.615660   3.6354   73.48 -0.2598 -0.0336  0.2262  1723.9907  0.123624 -471.226590 -471.217180 -471.216235 -471.262420  32.076 -1541.695487 -1550.009981 -1558.899273 -1433.800334
51986    gdb_51987               C(C(=O)NC=N)OC=O       5.17350    0.750080    0.668030   7.8268   67.41 -0.2600 -0.0354  0.2246  1576.2410  0.110999 -491.116923 -491.107595 -491.106651 -491.152726  31.271 -1485.149396 -1492.626793 -1500.923717 -1383.974865
51987    gdb_51988               C(C=O)NC(=O)NC=N       6.94850    0.622490    0.588730   5.5460   71.98 -0.2514 -0.0317  0.2197  1789.2611  0.122562 -471.237407 -471.227516 -471.226571 -471.274106  33.138 -1548.483252 -1556.495914 -1565.385206 -1441.133404
51988    gdb_51989               C(C=O)OC(=O)NC=N       6.29785    0.660690    0.629440   4.7699   67.33 -0.2640 -0.0367  0.2274  1691.1606  0.110358 -491.119000 -491.109485 -491.108540 -491.155733  31.414 -1486.452732 -1493.812785 -1502.109081 -1385.861784
51989    gdb_51990                 N=COC(=O)CCC=O       6.70023    0.571670    0.536590   2.1825   70.36 -0.2619 -0.0347  0.2272  1930.6522  0.120944 -475.063232 -475.053431 -475.052487 -475.100298  32.161 -1600.061981 -1608.131747 -1617.021667 -1493.302620
51990    gdb_51991                 N=COC(=O)CNC=O       5.87909    0.653450    0.590200   3.8042   67.04 -0.2601 -0.0405  0.2197  1752.8725  0.110806 -491.135170 -491.125687 -491.124743 -491.172355  31.222 -1496.599552 -1503.979686 -1512.276610 -1396.292239
51991    gdb_51992                 N=COC(=O)COC=O       6.87308    0.677670    0.631750   3.3823   63.14 -0.2885 -0.0450  0.2435  1642.9675  0.098141 -511.000430 -510.991237 -510.990293 -511.036188  30.145 -1424.319928 -1430.993486 -1438.697414 -1329.854723
51992    gdb_51993                 N=COC(=O)NCC=O       6.39744    0.616870    0.588650   0.9748   67.58 -0.2637 -0.0423  0.2214  1786.8047  0.110370 -491.126226 -491.116689 -491.115745 -491.162655  31.573 -1490.987112 -1498.333360 -1506.630284 -1390.205401
51993    gdb_51994                 N=COCC(=N)NC=O       3.08491    0.907060    0.771860   2.2656   69.59 -0.2596 -0.0328  0.2268  1444.3536  0.124025 -471.226271 -471.217046 -471.216102 -471.262072  31.535 -1541.495311 -1549.925895 -1558.815815 -1433.581961
51994    gdb_51995                 N=COCC(=O)CC=O       4.32796    0.686900    0.669010   2.4114   70.03 -0.2583 -0.0535  0.2048  1656.0105  0.120445 -475.031975 -475.022229 -475.021285 -475.068897  32.437 -1580.447932 -1588.552211 -1597.442131 -1473.598210
51995    gdb_51996                 N=COCC(=O)NC=O       5.22490    0.743010    0.664300   6.0986   67.32 -0.2582 -0.0469  0.2113  1586.3864  0.110635 -491.112639 -491.103266 -491.102322 -491.148610  31.305 -1482.461147 -1489.910306 -1498.207230 -1381.392038
51996    gdb_51997                 N=COCC(=O)OC=N       6.73420    0.679500    0.634260   2.9741   67.94 -0.2720 -0.0388  0.2333  1670.2205  0.110384 -491.097653 -491.088278 -491.087334 -491.133573  31.145 -1473.057297 -1480.505202 -1488.802126 -1371.956185
51997    gdb_51998               C(C=O)C(=O)CNC=O       4.44317    0.645570    0.592820   2.3041   69.22 -0.2599 -0.0549  0.2049  1776.2005  0.120978 -475.070651 -475.060876 -475.059932 -475.108174  32.406 -1604.717471 -1612.803552 -1621.693472 -1498.244881
51998    gdb_51999               C(C=O)C(=O)COC=O       4.48583    0.683130    0.662250   3.8242   65.23 -0.2698 -0.0587  0.2112  1633.8448  0.108214 -494.934918 -494.925371 -494.924426 -494.971573  31.435 -1531.814730 -1539.155330 -1547.451627 -1431.535027
51999    gdb_52000               C(CC(=O)CC=O)C=O       4.82129    0.571300    0.539100   1.2903   72.72 -0.2578 -0.0475  0.2103  1946.4477  0.130980 -458.997034 -458.986849 -458.985905 -459.035281  33.467 -1707.126312 -1715.844294 -1725.327210 -1594.730665
52000    gdb_52001               C(CC(=O)NC=O)C=O       7.10463    0.581610    0.548680   4.7130   70.03 -0.2596 -0.0413  0.2183  1877.4010  0.121260 -475.078801 -475.069023 -475.068079 -475.115767  32.242 -1609.831669 -1617.915867 -1626.805787 -1503.009557
52001    gdb_52002               C(C=O)C(=O)NCC=O       3.73263    0.657630    0.614920   2.8116   69.25 -0.2581 -0.0422  0.2159  1752.0949  0.120731 -475.065321 -475.055418 -475.054474 -475.102779  32.770 -1601.372848 -1609.378607 -1618.268527 -1494.859470
52002    gdb_52003               C(C=O)NC(=O)NC=O       6.93038    0.622110    0.589630   5.3869   67.17 -0.2611 -0.0391  0.2220  1758.1772  0.110156 -491.138041 -491.128330 -491.127386 -491.174761  32.077 -1498.401131 -1505.638192 -1513.935116 -1397.802025
52003    gdb_52004               C(C=O)C(=O)OCC=O       4.08976    0.658910    0.625740   2.2050   64.84 -0.2682 -0.0455  0.2227  1716.7798  0.107787 -494.940400 -494.930614 -494.929670 -494.979333  31.542 -1535.254734 -1542.445360 -1550.742284 -1436.404497
52004    gdb_52005               C(C=O)OC(=O)NC=O       6.35383    0.658810    0.628460   4.2794   62.57 -0.2722 -0.0439  0.2283  1664.2518  0.097949 -511.018407 -511.009086 -511.008142 -511.055087  30.344 -1435.600657 -1442.193895 -1449.897823 -1341.714016
52005    gdb_52006               C(C(=O)NC=O)OC=O       5.22028    0.746180    0.665960   7.3202   62.58 -0.2711 -0.0530  0.2181  1552.9708  0.098446 -511.015552 -511.006395 -511.005451 -511.051211  30.274 -1433.809119 -1440.505268 -1448.209196 -1339.281791
52006    gdb_52007               C(C(=O)NC=O)NC=O       6.50035    0.660870    0.602110   2.6243   66.21 -0.2594 -0.0480  0.2114  1705.9555  0.111144 -491.152638 -491.143186 -491.142242 -491.189831  31.220 -1507.560880 -1514.960466 -1523.257390 -1407.258586
52007    gdb_52008         [NH2+]=CNC[C-](C#N)C#N       1.95267    0.735900    0.651150   6.5942   79.05 -0.2612 -0.0749  0.1864  1761.2873  0.108617 -412.991843 -412.980438 -412.979494 -413.032839  36.152 -1519.137166 -1525.311854 -1533.608778 -1421.373146
52008    gdb_52009                 N=COCC(C#C)C#C       3.11248    0.960520    0.766470   3.0668   78.74 -0.2601  0.0169  0.2770  1430.3896  0.120739 -400.664862 -400.655060 -400.654115 -400.700398  34.594 -1623.432926 -1631.503320 -1640.392612 -1516.225524
52009    gdb_52010                 N=COCC(C#C)C#N       3.21352    0.958350    0.770300   4.0909   73.98 -0.2759 -0.0028  0.2731  1406.4961  0.110323 -416.770048 -416.760574 -416.759630 -416.805500  32.566 -1540.833917 -1548.220953 -1556.517877 -1439.951177
52010    gdb_52011                 C#CC(CCC=O)C#C       2.68977    0.808800    0.648250   2.2763   81.66 -0.2533 -0.0261  0.2272  1651.4452  0.131315 -384.625335 -384.615172 -384.614228 -384.661596  35.663 -1747.233550 -1755.966592 -1765.449508 -1634.103717
52011    gdb_52012                 O=CCCC(C#C)C#N       2.74547    0.808840    0.651050   2.9928   76.43 -0.2637 -0.0374  0.2263  1623.9297  0.121022 -400.730987 -400.721166 -400.720222 -400.767139  33.589 -1664.926959 -1672.985430 -1681.875350 -1558.106102
52012    gdb_52013               C(CC(C#N)C#N)C=O       2.75499    0.808170    0.650710   1.7059   71.35 -0.2752 -0.0503  0.2250  1598.0576  0.110578 -416.833032 -416.823538 -416.822594 -416.869049  31.644 -1580.356944 -1587.731429 -1596.028353 -1479.828747
52013    gdb_52014                 C#CC(C#C)NCC=O       2.72799    0.841170    0.670660   2.5110   78.32 -0.2512 -0.0301  0.2212  1593.7018  0.119712 -400.657066 -400.647041 -400.646097 -400.693102  35.020 -1618.540866 -1626.471325 -1635.361245 -1511.647218
52014    gdb_52015                 O=CCNC(C#C)C#N       2.74997    0.835930    0.662420   2.5995   72.82 -0.2671 -0.0442  0.2230  1578.6893  0.109453 -416.763285 -416.753555 -416.752611 -416.799322  33.030 -1536.590073 -1543.816467 -1552.113391 -1436.074427
52015    gdb_52016               C(C=O)NC(C#N)C#N       2.79462    0.835310    0.663660   2.3054   68.06 -0.2789 -0.0565  0.2224  1554.5953  0.098883 -432.864659 -432.855224 -432.854280 -432.900584  31.197 -1451.598999 -1458.121328 -1465.825256 -1357.390446
52016    gdb_52017                 C#CC(C#C)OCC=O       2.75901    0.871260    0.686730   2.6907   74.45 -0.2610 -0.0316  0.2294  1548.1725  0.106640 -420.533662 -420.523665 -420.522721 -420.569953  34.203 -1553.374684 -1560.434160 -1568.731084 -1453.378615
52017    gdb_52018                 O=CCOC(C#C)C#N       2.81888    0.868600    0.688180   3.4991   69.49 -0.2727 -0.0435  0.2292  1524.2607  0.096196 -436.636982 -436.627297 -436.626353 -436.673151  32.259 -1469.604743 -1475.970821 -1483.674749 -1375.909491
52018    gdb_52019               C(C=O)OC(C#N)C#N       2.80991    0.870000    0.688070   2.3684   64.45 -0.2853 -0.0569  0.2284  1499.2369  0.085665 -452.736175 -452.726803 -452.725859 -452.772196  30.392 -1383.245072 -1388.918380 -1396.029312 -1295.834323
52019    gdb_52020                 C#CC(CNC=O)C#C       2.34419    1.057720    0.788770   3.2134   77.91 -0.2554  0.0166  0.2720  1409.1368  0.121377 -400.699064 -400.689220 -400.688276 -400.735520  34.673 -1644.894989 -1652.939027 -1661.828947 -1538.264895
52020    gdb_52021                 O=CNCC(C#C)C#N       2.33523    1.124580    0.868880   2.8376   72.35 -0.2709  0.0007  0.2717  1310.4311  0.111031 -416.805629 -416.796166 -416.795222 -416.841026  32.709 -1563.161315 -1570.555253 -1578.852177 -1462.244062
52021    gdb_52022                 C#CC(COC=O)C#C       3.15661    0.955530    0.766570   3.6101   73.90 -0.2766  0.0029  0.2795  1404.7305  0.108571 -420.568430 -420.558844 -420.557899 -420.603692  33.530 -1575.191917 -1582.509300 -1590.805596 -1474.550141
52022    gdb_52023                 O=COCC(C#C)C#N       3.23015    0.940050    0.761000   5.4662   69.20 -0.2941 -0.0116  0.2824  1396.9051  0.098065 -436.672370 -436.663072 -436.662128 -436.707663  31.556 -1491.811031 -1498.419956 -1506.123884 -1397.566082
52023    gdb_52024                 N=COCC(C=O)C#C       3.29730    0.805120    0.667600   3.8194   74.62 -0.2586 -0.0341  0.2245  1600.9494  0.120187 -437.843866 -437.833715 -437.832771 -437.882110  33.641 -1599.083695 -1606.934460 -1615.824380 -1493.319563
52024    gdb_52025                 N=COCC(C=O)C#N       2.72253    1.000120    0.765560   1.9819   68.53 -0.2751 -0.0662  0.2089  1403.1964  0.110052 -453.950364 -453.940829 -453.939885 -453.986673  31.518 -1517.307977 -1524.656107 -1532.953031 -1416.706989
52025    gdb_52026                 O=CCCC(C=O)C#C       2.56986    0.819040    0.648140   3.0145   76.87 -0.2556 -0.0462  0.2094  1642.4460  0.131097 -421.805775 -421.795514 -421.794570 -421.843002  34.636 -1723.785421 -1732.456340 -1741.939256 -1611.005738
52026    gdb_52027                 O=CCCC(C=O)C#N       2.38959    0.852970    0.657560   1.8125   71.03 -0.2636 -0.0610  0.2026  1600.8972  0.120811 -437.912202 -437.902371 -437.901427 -437.948943  32.485 -1641.965150 -1650.016718 -1658.906638 -1535.257872
52027    gdb_52028                 O=CCNC(C=O)C#C       2.93619    0.832390    0.681620   3.8196   73.35 -0.2446 -0.0449  0.1996  1569.2618  0.119639 -437.841421 -437.831373 -437.830429 -437.877964  33.991 -1597.549435 -1605.464834 -1614.354754 -1490.717911
52028    gdb_52029                 O=CCNC(C=O)C#N       2.62691    0.832150    0.660190   1.7514   68.60 -0.2702 -0.0718  0.1984  1582.2578  0.109238 -453.941936 -453.932113 -453.931169 -453.979161  32.043 -1512.019331 -1519.186739 -1527.483663 -1411.993141
52029    gdb_52030                 O=CCOC(C=O)C#C       2.91215    0.814750    0.662620   1.7193   69.51 -0.2637 -0.0503  0.2134  1585.7462  0.106454 -457.716128 -457.706001 -457.705056 -457.753305  33.247 -1531.197889 -1538.175161 -1546.471458 -1431.501769
52030    gdb_52031                 O=CCOC(C=O)C#N       3.08861    0.802710    0.661140   2.2967   64.22 -0.2783 -0.0703  0.2080  1567.0504  0.095824 -473.818121 -473.808241 -473.807296 -473.855699  31.387 -1446.595243 -1452.838330 -1460.541630 -1353.528128
52031    gdb_52032                 O=CNCC(C=O)C#C       2.39478    1.061090    0.786870   2.6234   73.24 -0.2551 -0.0476  0.2075  1396.3760  0.121500 -437.882789 -437.873109 -437.872165 -437.919120  33.330 -1623.508228 -1631.654549 -1640.544469 -1516.543671
52032    gdb_52033                 O=CNCC(C=O)C#N       2.08511    1.205970    0.903370   2.0406   66.96 -0.2740 -0.0551  0.2188  1274.5377  0.110877 -453.986352 -453.976901 -453.975957 -454.022059  31.637 -1539.890771 -1547.291612 -1555.588536 -1438.912022
52033    gdb_52034                 O=COCC(C=O)C#C       2.72438    0.900360    0.716270   5.0708   70.49 -0.2652 -0.0444  0.2208  1492.7190  0.108171 -457.747544 -457.737787 -457.736843 -457.784160  32.576 -1550.911711 -1558.121162 -1566.418086 -1450.863559
52034    gdb_52035                 O=COCC(C=O)C#N       2.71161    0.974600    0.752470   3.5946   64.01 -0.2949 -0.0710  0.2239  1400.7676  0.097786 -473.852795 -473.843424 -473.842480 -473.889056  30.520 -1468.353490 -1474.915979 -1482.619907 -1374.459946
52035    gdb_52036               C(CN(C=N)C=O)C=O       2.83253    0.844420    0.682920   2.6878   73.53 -0.2556 -0.0356  0.2200  1575.3340  0.134175 -455.174953 -455.165197 -455.164253 -455.211576  32.698 -1657.896976 -1666.883532 -1676.366448 -1544.122064
52036    gdb_52037                 N=COCC(C=O)C=O       2.64242    0.864870    0.669300   2.4594   69.55 -0.2662 -0.0586  0.2076  1582.1626  0.120204 -475.024889 -475.014886 -475.013942 -475.062076  32.490 -1576.001404 -1583.944413 -1592.834333 -1469.317971
52037    gdb_52038               C(CC(C=O)C=O)C=O       2.45524    0.795400    0.634450   1.6491   72.17 -0.2608 -0.0669  0.1939  1668.7383  0.130989 -458.980395 -458.970096 -458.969152 -459.018467  33.520 -1696.685190 -1705.331636 -1714.814552 -1584.179728
52038    gdb_52039               C(CN(C=O)C=O)C=O       3.65541    0.732520    0.640630   3.9422   69.01 -0.2620 -0.0507  0.2114  1641.0001  0.120955 -475.060952 -475.051197 -475.050252 -475.097762  32.009 -1598.631261 -1606.729892 -1615.619184 -1491.711257
52039    gdb_52040               C(C=O)NC(C=O)C=O       2.64396    0.801900    0.642940   1.1822   68.46 -0.2563 -0.0664  0.1899  1632.6167  0.119679 -475.023821 -475.013932 -475.012988 -475.060709  32.632 -1575.331224 -1583.345769 -1592.235689 -1468.460166
52040    gdb_52041               C(C=O)OC(C=O)C=O       3.19711    0.811720    0.674130   1.8236   64.38 -0.2637 -0.0648  0.1989  1554.5951  0.106429 -494.897210 -494.887315 -494.886371 -494.934084  32.057 -1508.152621 -1515.274848 -1523.571772 -1408.010342
52041    gdb_52042               C(C(C=O)C=O)NC=O       2.62300    1.033970    0.812730   0.8704   66.91 -0.2621 -0.0519  0.2103  1358.5924  0.121388 -475.059566 -475.049856 -475.048911 -475.096855  32.168 -1597.761533 -1605.888402 -1614.777695 -1491.142107
52042    gdb_52043               C(C(C=O)C=O)OC=O       2.57182    0.869840    0.675910   1.9733   64.88 -0.2730 -0.0659  0.2071  1545.1062  0.108036 -494.927137 -494.917388 -494.916444 -494.964339  31.430 -1526.932082 -1534.145926 -1542.442850 -1426.995627
52043    gdb_52044                N=COCC1(CC1)C#C       2.63010    1.129830    0.893530   3.3761   80.81 -0.2520  0.0258  0.2778  1329.7897  0.145583 -401.894509 -401.885058 -401.884114 -401.929569  34.357 -1767.195866 -1777.263620 -1787.339532 -1646.318807
52044    gdb_52045                N=COCC1(CC1)C#N       2.67005    1.129670    0.901080   4.1878   75.63 -0.2695  0.0102  0.2796  1304.2513  0.135307 -418.001344 -417.992223 -417.991279 -418.036426  32.212 -1685.631619 -1695.017271 -1704.500187 -1571.145739
52045    gdb_52046                N=COCC1(CN1)C#C       3.96644    0.865510    0.753650   3.1582   78.41 -0.2511  0.0082  0.2593  1474.9058  0.134209 -417.933302 -417.923850 -417.922906 -417.968819  33.430 -1642.934651 -1652.112598 -1661.595514 -1528.721738
52046    gdb_52047                N=COCC1(CN1)C#N       4.02482    0.864590    0.754630   3.7396   72.85 -0.2786 -0.0037  0.2749  1446.6770  0.123848 -434.038613 -434.029502 -434.028558 -434.073956  31.381 -1560.414080 -1568.916827 -1577.806747 -1452.469354
52047    gdb_52048                N=COCC1(CO1)C#C       2.50232    1.162480    0.967050   3.8294   73.29 -0.2611  0.0118  0.2730  1256.0500  0.121398 -437.812687 -437.803490 -437.802546 -437.847621  32.656 -1579.518592 -1587.968000 -1596.857920 -1471.677405
52048    gdb_52049                N=COCC1(CO1)C#N       2.57834    1.144270    0.961930   6.1370   68.34 -0.2761 -0.0102  0.2660  1240.2306  0.110899 -453.915217 -453.906322 -453.905378 -453.950113  30.677 -1495.252918 -1503.002654 -1511.299578 -1393.765260
52049    gdb_52050                C#CC1(CC1)CCC=O       2.81955    0.870470    0.730130   2.6659   83.49 -0.2471 -0.0205  0.2266  1552.9585  0.156079 -385.855231 -385.845435 -385.844490 -385.890903  35.431 -1891.152739 -1901.893183 -1912.561463 -1764.282342
52050    gdb_52051                C1CC1(CCC=O)C#N       2.88050    0.868150    0.732430   3.4238   77.90 -0.2586 -0.0309  0.2277  1527.2519  0.145925 -401.962548 -401.953101 -401.952157 -401.998147  33.253 -1809.890951 -1819.961215 -1830.037127 -1689.352119
52051    gdb_52052                O=CCCC1(CN1)C#C       2.84235    0.880550    0.734530   2.4331   79.85 -0.2520 -0.0259  0.2261  1523.4368  0.144783 -401.892310 -401.882704 -401.881760 -401.927864  34.418 -1765.815974 -1775.786464 -1785.862376 -1645.248904
52052    gdb_52053                O=CCCC1(CN1)C#N       2.90301    0.878550    0.736930   3.7844   74.39 -0.2644 -0.0365  0.2279  1497.8624  0.134505 -417.998037 -417.988760 -417.987815 -418.033509  32.352 -1683.556446 -1692.844207 -1702.326495 -1569.315295
52053    gdb_52054                O=CCCC1(CO1)C#C       2.85346    0.897200    0.738660   2.8183   75.81 -0.2528 -0.0239  0.2288  1496.6835  0.131895 -421.775126 -421.765545 -421.764601 -421.810879  33.721 -1704.552897 -1713.650523 -1723.133439 -1590.848267
52054    gdb_52055                O=CCCC1(CO1)C#N       2.93044    0.889490    0.738220   4.6420   70.72 -0.2634 -0.0345  0.2289  1476.5776  0.121501 -437.878673 -437.869414 -437.868470 -437.914344  31.714 -1620.925400 -1629.335904 -1638.225824 -1513.546688
52055    gdb_52056                C#CC1(CC1)NCC=O       2.59795    1.174260    0.922500   3.4202   78.86 -0.2303 -0.0171  0.2132  1288.6992  0.144352 -401.888150 -401.878589 -401.877645 -401.923310  35.076 -1763.205536 -1773.204265 -1783.280177 -1642.391228
52056    gdb_52057                C1CC1(C#N)NCC=O       2.94590    0.893770    0.752690   4.2981   74.53 -0.2549 -0.0369  0.2180  1481.1835  0.133965 -417.995013 -417.985616 -417.984672 -418.030552  33.028 -1681.658859 -1690.871319 -1700.354235 -1567.459751
52057    gdb_52058                C#CC1(CC1)OCC=O       2.87314    0.941580    0.778490   2.8268   76.19 -0.2533 -0.0286  0.2247  1449.6951  0.131326 -421.768257 -421.758645 -421.757701 -421.803882  34.127 -1700.242538 -1709.320711 -1718.803627 -1586.457586
52058    gdb_52059                C1CC1(C#N)OCC=O       2.94123    0.935400    0.779710   3.8619   70.90 -0.2688 -0.0401  0.2287  1427.2456  0.121010 -437.873349 -437.864067 -437.863123 -437.908856  32.083 -1617.584543 -1625.980613 -1634.870533 -1510.102919
52059    gdb_52060                C#CC1(CC1)CNC=O       2.59118    1.174390    0.935950   2.8299   79.14 -0.2504  0.0250  0.2755  1277.6819  0.146282 -401.929272 -401.919848 -401.918904 -401.964201  34.432 -1789.009961 -1799.094658 -1809.170570 -1668.050699
52060    gdb_52061                C1CC1(CNC=O)C#N       2.58593    1.198350    0.958030   1.7573   73.66 -0.2656  0.0119  0.2774  1237.1754  0.136141 -418.037137 -418.028102 -418.027158 -418.071754  32.264 -1708.092048 -1717.531666 -1727.014582 -1593.314377
52061    gdb_52062                O=CNCC1(CN1)C#C       2.61309    1.244240    0.989860   3.6079   75.33 -0.2458  0.0138  0.2597  1212.6323  0.135131 -417.968046 -417.958883 -417.957939 -418.002385  33.390 -1664.736824 -1674.096121 -1683.579037 -1549.784705
52062    gdb_52063                O=CNCC1(CN1)C#N       2.61788    1.261950    1.006160   3.8586   70.06 -0.2659  0.0001  0.2661  1178.2398  0.124848 -434.074843 -434.066063 -434.065119 -434.108888  31.298 -1583.148731 -1591.859184 -1600.749104 -1474.389499
52063    gdb_52064                O=CNCC1(CO1)C#C       2.67219    1.132900    0.905440   2.3784   72.33 -0.2554  0.0125  0.2679  1277.8658  0.121910 -437.847359 -437.838119 -437.837175 -437.882623  32.754 -1601.275584 -1609.698009 -1618.587929 -1493.641475
52064    gdb_52065                O=CNCC1(CO1)C#N       2.74740    1.113750    0.904030   4.7394   67.55 -0.2674 -0.0084  0.2589  1263.1777  0.111477 -453.950494 -453.941584 -453.940640 -453.985584  30.778 -1517.389553 -1525.129877 -1533.426801 -1416.023632
52065    gdb_52066                C#CC1(CC1)COC=O       2.69214    1.111740    0.884510   4.2220   76.14 -0.2589  0.0099  0.2688  1313.5448  0.133308 -421.798466 -421.789189 -421.788245 -421.833378  33.350 -1719.198957 -1728.487346 -1737.970262 -1604.966592
52066    gdb_52067                C1CC1(COC=O)C#N       2.74806    1.086100    0.874880   5.7865   71.11 -0.2861 -0.0033  0.2828  1307.6462  0.122988 -437.904131 -437.895162 -437.894218 -437.939150  31.243 -1636.900525 -1645.493005 -1654.382925 -1529.112676
52067    gdb_52068                O=COCC1(CN1)C#C       2.69817    1.125040    0.889850   4.4878   72.74 -0.2634  0.0033  0.2667  1287.7596  0.121994 -437.834451 -437.825368 -437.824424 -437.869254  32.322 -1593.175698 -1601.696642 -1610.586562 -1485.252307
52068    gdb_52069                O=COCC1(CN1)C#N       2.75024    1.100650    0.881070   6.2378   67.79 -0.2893 -0.0101  0.2791  1281.0007  0.111493 -453.938598 -453.929787 -453.928843 -453.973540  30.353 -1509.924706 -1517.727153 -1526.024077 -1408.465913
52069    gdb_52070                O=COCC1(CO1)C#C       2.57681    1.131510    0.941470   4.9317   68.74 -0.2763  0.0036  0.2799  1251.5250  0.109066 -457.715725 -457.706674 -457.705729 -457.750647  31.670 -1530.945002 -1538.597475 -1546.893771 -1429.833850
52070    gdb_52071                O=COCC1(CO1)C#N       2.65737    1.112550    0.934620   6.3567   63.82 -0.2923 -0.0153  0.2770  1236.7698  0.098639 -473.817628 -473.808922 -473.807978 -473.852339  29.677 -1446.285881 -1453.265663 -1460.969591 -1351.419698
52071    gdb_52072                N=COCC1(CC1)C=O       2.68667    1.130570    0.918140   3.9445   75.84 -0.2553 -0.0311  0.2243  1303.9574  0.146040 -439.078619 -439.069335 -439.068391 -439.113788  32.966 -1746.050695 -1756.222616 -1766.298528 -1624.986011
52072    gdb_52073                N=COCC1(CN1)C=O       3.30257    0.920760    0.763040   1.4028   72.35 -0.2579 -0.0343  0.2235  1447.2260  0.134441 -455.117569 -455.108192 -455.107248 -455.153298  32.202 -1621.887999 -1631.112382 -1640.595298 -1507.552094
52073    gdb_52074                N=COCC1(CO1)C=O       2.99749    1.099470    0.904560   4.7335   68.83 -0.2619 -0.0516  0.2103  1276.7815  0.121450 -474.993843 -474.984708 -474.983764 -475.028906  31.519 -1556.519759 -1565.007446 -1573.897366 -1448.503498
52074    gdb_52075                C1CC1(CCC=O)C=O       2.74006    0.906290    0.748480   3.8142   77.90 -0.2473 -0.0269  0.2204  1513.4584  0.156491 -423.038439 -423.028823 -423.027879 -423.074095  34.038 -1869.441555 -1880.294323 -1890.963231 -1742.305094
52075    gdb_52076                O=CCCC1(CN1)C=O       2.75939    0.912270    0.750530   3.1353   74.03 -0.2539 -0.0359  0.2180  1488.4695  0.144971 -439.076121 -439.066562 -439.065618 -439.111947  33.267 -1744.483178 -1754.482534 -1764.558446 -1623.830767
52076    gdb_52077                O=CCCC1(CO1)C=O       2.78814    0.913850    0.752140   3.6244   70.63 -0.2533 -0.0493  0.2040  1470.9389  0.132115 -458.956956 -458.947472 -458.946528 -458.992876  32.526 -1681.977006 -1691.134872 -1700.617788 -1568.121146
52077    gdb_52078                C1CC1(C=O)NCC=O       3.60348    0.787320    0.708090   2.0130   74.21 -0.2429 -0.0372  0.2057  1566.6013  0.144385 -439.072666 -439.062959 -439.062015 -439.108829  33.870 -1742.315134 -1752.221619 -1762.297531 -1621.874194
52078    gdb_52079                C1CC1(C=O)OCC=O       2.81445    0.978450    0.799160   4.3935   71.14 -0.2526 -0.0327  0.2199  1412.2177  0.131650 -458.950481 -458.941029 -458.940084 -458.986155  32.847 -1677.913885 -1687.091832 -1696.574120 -1563.903658
52079    gdb_52080                C1CC1(CNC=O)C=O       2.37016    1.299980    0.968160   2.0887   73.82 -0.2514 -0.0288  0.2225  1230.8646  0.146868 -439.114899 -439.105774 -439.104830 -439.149416  32.856 -1768.816722 -1779.088416 -1789.164328 -1647.342902
52080    gdb_52081                O=CNCC1(CN1)C=O       2.38304    1.378540    1.017380   1.9579   69.73 -0.2496 -0.0338  0.2159  1170.7303  0.135523 -455.154048 -455.145057 -455.144113 -455.188353  32.046 -1644.778900 -1654.245501 -1663.728417 -1529.549422
52081    gdb_52082                O=CNCC1(CO1)C=O       2.53969    1.181520    0.896770   3.4738   67.46 -0.2545 -0.0559  0.1985  1266.9033  0.122329 -475.029316 -475.020303 -475.019359 -475.064239  31.395 -1578.779386 -1587.343629 -1596.233549 -1470.675273
52082    gdb_52083                C1CC1(COC=O)C=O       2.87723    1.091540    0.899800   5.6035   71.28 -0.2650 -0.0343  0.2307  1295.2573  0.133574 -458.982262 -458.973119 -458.972175 -459.017270  32.049 -1697.856749 -1707.228596 -1716.711512 -1583.428600
52083    gdb_52084                O=COCC1(CN1)C=O       2.84327    1.104220    0.902710   5.4088   67.59 -0.2669 -0.0436  0.2233  1272.5616  0.122112 -475.018971 -475.009917 -475.008972 -475.054122  31.222 -1572.287805 -1580.826320 -1589.715613 -1464.326764
52084    gdb_52085                O=COCC1(CO1)C=O       3.07446    1.085390    0.898620   5.7342   64.12 -0.2754 -0.0566  0.2188  1256.9884  0.109217 -494.897351 -494.888428 -494.887484 -494.932087  30.512 -1508.241099 -1515.973265 -1524.270189 -1406.757206
52085    gdb_52086               N=COCC12CC(C1)C2       4.85085    0.810160    0.785380   3.2109   83.11 -0.2602  0.0225  0.2828  1514.7028  0.171478 -403.093717 -403.085064 -403.084119 -403.129153  31.684 -1891.858059 -1904.203671 -1915.464947 -1757.845982
52086    gdb_52087               N=COCC12CC(C1)O2       3.84175    1.045170    0.971490   3.6931   74.53 -0.2479  0.0266  0.2745  1256.7865  0.147060 -439.007673 -438.999391 -438.998447 -439.041546  30.677 -1701.531442 -1712.332126 -1722.408039 -1579.653506
52087    gdb_52088               N=COCC12CN(C1)C2       5.03678    0.802140    0.776720   3.8018   79.04 -0.2347  0.0167  0.2515  1502.8487  0.159810 -419.115977 -419.107385 -419.106441 -419.151872  30.897 -1757.222238 -1768.716948 -1779.385856 -1629.875561
52088    gdb_52089               O=CCCC12CC(C1)C2       4.84183    0.728590    0.721630   2.7189   84.82 -0.2484 -0.0196  0.2289  1621.3891  0.182184 -387.054494 -387.045722 -387.044778 -387.089288  32.660 -2015.849445 -2029.009563 -2040.864463 -1875.057133
52089    gdb_52090               O=CCCC12CC(C1)O2       5.05457    0.751440    0.741560   3.0629   77.49 -0.2426 -0.0213  0.2213  1550.3475  0.157457 -422.969560 -422.960881 -422.959937 -423.004287  31.767 -1826.219362 -1837.660106 -1848.329015 -1698.499946
52090    gdb_52091               O=CCCC12CN(C1)C2       5.05112    0.720100    0.713240   1.6654   81.23 -0.2334 -0.0247  0.2088  1610.9125  0.170649 -403.077243 -403.068566 -403.067622 -403.112083  31.818 -1881.520476 -1893.851027 -1905.112931 -1747.134403
52091    gdb_52092               O=CCNC12CN(C1)C2       3.52109    1.031120    0.940070   3.3131   76.25 -0.2371 -0.0296  0.2074  1286.4041  0.159270 -419.118941 -419.110508 -419.109564 -419.153396  31.315 -1759.082175 -1770.676658 -1781.345566 -1630.831885
52092    gdb_52093               O=CCOC12CC(C1)C2       5.15642    0.780950    0.766170   2.7462   77.12 -0.2582 -0.0290  0.2292  1513.3854  0.157776 -422.974544 -422.965936 -422.964992 -423.009504  31.352 -1829.346867 -1840.832164 -1851.501073 -1701.773660
52093    gdb_52094               O=CCOC12CN(C1)C2       5.39546    0.770020    0.755320   1.0548   73.50 -0.2521 -0.0341  0.2180  1505.7183  0.146200 -438.999555 -438.991019 -438.990075 -439.034689  30.502 -1696.437324 -1707.078621 -1717.154533 -1575.350677
52094    gdb_52095               O=CNCC12CC(C1)C2       3.92253    0.925130    0.901930   3.5731   81.06 -0.2504  0.0326  0.2830  1368.7658  0.172221 -403.126437 -403.117962 -403.117018 -403.161221  31.751 -1912.390153 -1924.847462 -1936.109366 -1777.968940
52095    gdb_52096               O=CNCC12CC(C1)O2       4.30333    0.914490    0.903720   2.7715   73.99 -0.2472  0.0288  0.2760  1333.3452  0.147615 -439.042191 -439.033889 -439.032945 -439.076431  30.736 -1723.191797 -1733.979932 -1744.055844 -1601.544158
52096    gdb_52097               O=CNCC12CN(C1)C2       3.61176    1.050360    0.985580   3.8598   76.39 -0.2257  0.0250  0.2507  1254.9009  0.160654 -419.148910 -419.140534 -419.139590 -419.183309  30.995 -1777.887992 -1789.518244 -1800.187152 -1649.602562
52097    gdb_52098               O=COCC12CC(C1)C2       4.12625    0.903250    0.866660   3.9749   77.55 -0.2773  0.0084  0.2857  1379.6361  0.159449 -422.997657 -422.989378 -422.988433 -423.032042  30.583 -1843.850483 -1855.542230 -1866.210511 -1715.916458
52098    gdb_52099               O=COCC12CC(C1)O2       3.92449    1.030110    0.963480   4.8983   69.90 -0.2529  0.0083  0.2612  1240.6459  0.134787 -458.910893 -458.902794 -458.901850 -458.944566  29.696 -1653.072059 -1663.099025 -1672.581941 -1537.806186
52099    gdb_52100               O=COCC12CN(C1)C2       4.33488    0.878370    0.844930   3.5334   73.81 -0.2397  0.0022  0.2420  1383.6369  0.147894 -439.019273 -439.011108 -439.010164 -439.053549  29.755 -1708.810546 -1719.684649 -1729.760561 -1587.185497
52100    gdb_52101                 N=COCC12CC1CC2       4.88027    0.777600    0.742150   3.5307   83.08 -0.2558  0.0253  0.2811  1578.1135  0.170829 -403.114120 -403.105067 -403.104122 -403.149866  32.723 -1904.661125 -1916.755733 -1928.017010 -1770.843576
52101    gdb_52102                 N=COCC12CC1CO2       3.85715    0.985020    0.899000   4.3056   74.81 -0.2481  0.0278  0.2759  1326.4162  0.147008 -439.030205 -439.021613 -439.020669 -439.064653  31.147 -1715.670474 -1726.276631 -1736.352544 -1594.153357
52102    gdb_52103                 N=COCC12CC1OC2       4.27399    0.868060    0.836380   3.2368   74.43 -0.2430  0.0208  0.2637  1402.9051  0.146975 -439.026449 -439.017858 -439.016914 -439.061131  31.055 -1713.313551 -1723.920335 -1733.996247 -1591.943270
52103    gdb_52104                 N=COCC12CCC1N2       4.07109    0.913820    0.886120   3.6317   78.06 -0.2508  0.0290  0.2798  1379.8318  0.159887 -419.159414 -419.150725 -419.149781 -419.193972  31.726 -1784.479346 -1795.913188 -1806.582096 -1656.293690
52104    gdb_52105                 N=COCC12CCC1O2       4.07786    0.932160    0.909360   3.9621   74.48 -0.2595  0.0251  0.2846  1343.7817  0.146843 -439.039123 -439.030509 -439.029565 -439.073494  31.256 -1721.266600 -1731.858952 -1741.934864 -1599.701164
52105    gdb_52106                 O=CCCC12CC1CC2       4.71957    0.724270    0.683400   2.7202   84.57 -0.2434 -0.0192  0.2242  1669.9336  0.181680 -387.074426 -387.065263 -387.064319 -387.109602  33.654 -2028.356954 -2041.271717 -2053.126617 -1887.804351
52106    gdb_52107                 O=CCCC12CC1CO2       4.96578    0.746870    0.707560   3.3071   77.55 -0.2396 -0.0201  0.2195  1590.8525  0.157537 -422.992004 -422.983093 -422.982149 -423.026994  32.176 -1840.303174 -1851.598336 -1862.267244 -1712.748792
52107    gdb_52108                 O=CCCC12CC1OC2       5.16184    0.708430    0.673680   1.0773   76.89 -0.2377 -0.0255  0.2122  1637.0355  0.157456 -422.986760 -422.977809 -422.976865 -423.021922  32.162 -1837.012517 -1848.282579 -1858.951487 -1709.566067
52108    gdb_52109                 O=CCCC12CCC1N2       4.99427    0.724970    0.686710   3.0559   80.98 -0.2453 -0.0188  0.2265  1645.0297  0.170440 -403.119280 -403.110277 -403.109332 -403.154349  32.740 -1907.899071 -1920.025055 -1931.286332 -1773.656699
52109    gdb_52110                 O=CCCC12CCC1O2       5.20937    0.727820    0.690790   2.8443   77.24 -0.2495 -0.0228  0.2267  1621.0613  0.157264 -423.000427 -422.991424 -422.990480 -423.035648  32.335 -1845.588683 -1856.826114 -1867.495022 -1718.179255
52110    gdb_52111                 O=CCCC12CN1CC2       4.87787    0.729260    0.689340   2.3867   80.51 -0.2377 -0.0233  0.2144  1638.2860  0.170043 -403.113010 -403.103975 -403.103031 -403.148173  32.784 -1903.964590 -1916.070494 -1927.332398 -1769.781203
52111    gdb_52112                 O=CCNC12CC1OC2       5.49578    0.725990    0.691180   0.9103   73.48 -0.2308 -0.0304  0.2004  1587.2772  0.145898 -439.025391 -439.016596 -439.015651 -439.060153  31.740 -1712.649646 -1723.128419 -1733.203703 -1591.329566
52112    gdb_52113                 O=CCOC12CC1CC2       5.22115    0.763630    0.729360   2.6848   76.99 -0.2523 -0.0285  0.2238  1563.1389  0.156961 -422.989467 -422.980446 -422.979502 -423.024705  32.448 -1838.711184 -1849.937320 -1860.606228 -1711.312424
52113    gdb_52114                 O=CCOC12CC1OC2       5.57340    0.752000    0.719350   1.1080   69.58 -0.2439 -0.0352  0.2086  1528.7894  0.132766 -458.899675 -458.890899 -458.889954 -458.934752  30.963 -1646.032663 -1655.634806 -1665.117094 -1531.647813
52114    gdb_52115                 O=CNCC12CC1CC2       3.88425    0.897210    0.817990   3.5606   81.06 -0.2433  0.0336  0.2769  1444.0661  0.171727 -403.147189 -403.138327 -403.137383 -403.182303  32.722 -1925.412220 -1937.626683 -1948.888587 -1791.198085
52115    gdb_52116                 O=CNCC12CC1CO2       4.13408    0.974640    0.880160   2.6398   73.37 -0.2402  0.0277  0.2679  1324.0062  0.147564 -439.064317 -439.055697 -439.054753 -439.099518  31.207 -1737.076061 -1747.664648 -1757.740560 -1616.031458
52116    gdb_52117                 O=CNCC12CC1OC2       3.40497    1.128910    0.949560   4.5187   72.34 -0.2323  0.0229  0.2552  1232.9633  0.147508 -439.059751 -439.051144 -439.050200 -439.094125  31.350 -1734.210855 -1744.807600 -1754.883512 -1612.647302
52117    gdb_52118                 O=CNCC12CCC1N2       3.62090    1.019390    0.888430   2.5344   76.62 -0.2470  0.0304  0.2774  1326.9476  0.160477 -419.192235 -419.183538 -419.182594 -419.227126  31.825 -1805.074819 -1816.503641 -1827.172549 -1677.098124
52118    gdb_52119                 O=CNCC12CCC1O2       4.14250    0.912110    0.832980   2.3983   73.71 -0.2517  0.0277  0.2795  1388.2084  0.147396 -439.073105 -439.064459 -439.063514 -439.108028  31.334 -1742.590610 -1753.162882 -1763.238167 -1621.371559
52119    gdb_52120                 O=CNCC12CN1CC2       3.85341    0.947890    0.894430   2.7972   76.90 -0.2401  0.0300  0.2701  1350.0008  0.160274 -419.187311 -419.178691 -419.177747 -419.221870  31.704 -1801.984965 -1813.462104 -1824.131012 -1673.799936
52120    gdb_52121                 O=COCC12CC1CC2       4.35211    0.848030    0.813650   4.2820   77.35 -0.2656  0.0104  0.2761  1447.4462  0.158888 -423.018267 -423.009605 -423.008661 -423.052877  31.613 -1856.783443 -1868.234855 -1878.903763 -1728.990608
52121    gdb_52122                 O=COCC12CC1CO2       3.96357    0.965510    0.881150   5.3419   70.20 -0.2518  0.0103  0.2621  1318.1266  0.134690 -458.933631 -458.925192 -458.924248 -458.968051  30.178 -1667.340359 -1677.153972 -1686.636888 -1552.543235
52122    gdb_52123                 O=COCC12CC1OC2       4.58343    0.834480    0.799860   3.2555   69.99 -0.2498  0.0034  0.2532  1414.9961  0.134737 -458.930156 -458.921749 -458.920805 -458.964642  30.058 -1665.159765 -1674.993458 -1684.476374 -1550.404057
52123    gdb_52124                 O=COCC12CCC1N2       4.27738    0.888590    0.857730   4.7193   73.48 -0.2673  0.0117  0.2790  1380.7149  0.147687 -439.062946 -439.054444 -439.053500 -439.097357  30.708 -1736.215747 -1746.878379 -1756.954291 -1614.675411
52124    gdb_52125                 O=COCC12CCC1O2       4.24601    0.912560    0.886080   5.1283   69.86 -0.2671  0.0070  0.2741  1338.4891  0.134564 -458.942252 -458.933805 -458.932860 -458.976538  30.268 -1672.750114 -1682.558707 -1692.040995 -1557.868904
52125    gdb_52126                  N=COCC1=CCOC1       5.81476    0.712140    0.642080   2.7429   77.84 -0.2349  0.0072  0.2421  1683.9815  0.146857 -439.075655 -439.066430 -439.065486 -439.112162  31.246 -1744.190758 -1754.399702 -1764.475614 -1623.965682
52126    gdb_52127                  N=COCC1=NCCO1       3.57971    0.917370    0.889920   3.4157   71.75 -0.2569 -0.0002  0.2567  1371.6299  0.136672 -455.149500 -455.140696 -455.139752 -455.185273  29.926 -1641.924989 -1651.508934 -1660.991850 -1527.616695
52127    gdb_52128                C1CC=C(C1)CCC=O       5.05997    0.661500    0.616390   2.6944   87.04 -0.2337 -0.0210  0.2126  1812.7346  0.182142 -387.120627 -387.111155 -387.110211 -387.156640  33.723 -2057.348497 -2070.069360 -2081.924260 -1917.321119
52128    gdb_52129                C1C=C(CO1)CCC=O       5.45440    0.651190    0.616720   1.6067   80.40 -0.2343 -0.0276  0.2067  1768.3963  0.157843 -423.036676 -423.027342 -423.026398 -423.072763  32.157 -1868.335256 -1879.364982 -1890.033890 -1741.469252
52129    gdb_52130                C1COC(=N1)CCC=O       6.01800    0.676790    0.625660   3.8187   74.76 -0.2497 -0.0218  0.2279  1725.9993  0.146947 -439.115731 -439.106550 -439.105606 -439.151901  31.076 -1769.338809 -1779.575363 -1789.651275 -1648.902262
52130    gdb_52131                C1COC(=N1)NCC=O       4.01543    0.949440    0.804690   3.9962   71.20 -0.2266 -0.0170  0.2096  1384.9623  0.136132 -455.167549 -455.158655 -455.157711 -455.202757  30.666 -1653.250899 -1662.778368 -1672.261284 -1538.588062
52131    gdb_52132                  O=CCOC1=NCCN1       6.34841    0.731970    0.666750   3.7238   71.31 -0.2255 -0.0333  0.1922  1617.3086  0.135876 -455.160851 -455.151979 -455.151035 -455.196675  30.500 -1649.047844 -1658.589118 -1668.072034 -1534.771552
52132    gdb_52133                C1CC=C(C1)CNC=O       4.27048    0.804220    0.737620   3.6308   83.96 -0.2361  0.0146  0.2507  1567.4664  0.172264 -403.193611 -403.184527 -403.183583 -403.229052  32.742 -1954.542443 -1966.617599 -1977.879503 -1820.533503
52133    gdb_52134                C1C=C(CO1)CNC=O       4.43574    0.814080    0.744000   3.7764   76.95 -0.2356  0.0042  0.2398  1508.4516  0.147968 -439.109118 -439.100159 -439.099215 -439.144786  31.185 -1765.189092 -1775.564953 -1785.640865 -1644.437535
52134    gdb_52135                C1COC(=N1)CNC=O       5.78537    0.774870    0.692160   4.7309   71.59 -0.2487  0.0125  0.2612  1562.5821  0.136994 -455.188846 -455.180021 -455.179077 -455.224672  30.066 -1666.614958 -1676.185726 -1685.668642 -1552.339922
52135    gdb_52136                C1CC=C(C1)COC=O       4.09157    0.817300    0.727550   4.1078   79.09 -0.2441  0.0066  0.2508  1557.1336  0.159284 -423.064394 -423.055479 -423.054534 -423.099572  31.646 -1885.728551 -1897.021203 -1907.689483 -1758.292141
52136    gdb_52137                C1C=C(CO1)COC=O       4.48020    0.801920    0.717090   2.5180   72.17 -0.2424 -0.0018  0.2406  1519.5748  0.134915 -458.979317 -458.970488 -458.969543 -459.014945  30.100 -1696.008735 -1705.577620 -1715.059908 -1581.969642
52137    gdb_52138                C1COC(=N1)COC=O       4.34475    0.916020    0.785400   5.3086   67.13 -0.2615  0.0022  0.2637  1393.2394  0.124295 -475.053155 -475.044599 -475.043655 -475.088122  29.017 -1593.738573 -1602.589588 -1611.479508 -1485.662070
52138    gdb_52139                 N=COCC1C2CC1C2       5.46347    0.739430    0.727970   3.3314   83.32 -0.2585  0.0240  0.2825  1610.1492  0.171800 -403.086815 -403.078263 -403.077319 -403.122105  31.293 -1887.526992 -1899.935982 -1911.197886 -1753.423298
52139    gdb_52140                 N=COCC1C2CC1O2       5.67324    0.730940    0.721030   3.9155   75.58 -0.2449  0.0178  0.2627  1576.9668  0.147047 -438.996913 -438.988470 -438.987526 -439.032060  30.321 -1694.779445 -1705.479101 -1715.555013 -1573.700956
52140    gdb_52141                 N=COCC1C2CN1C2       4.03344    0.938290    0.876660   4.4423   78.56 -0.2417  0.0280  0.2698  1367.1547  0.160532 -419.110650 -419.102445 -419.101501 -419.144634  30.450 -1753.879497 -1765.617053 -1776.285961 -1625.333651
52141    gdb_52142                 O=CCCC1C2CC1C2       5.50092    0.679400    0.670530   2.8244   84.83 -0.2479 -0.0191  0.2289  1708.8666  0.182570 -387.046869 -387.038178 -387.037234 -387.081781  32.239 -2011.064689 -2024.275636 -2036.130536 -1870.346423
52142    gdb_52143                 O=CCCC1C2CC1O2       5.27065    0.685890    0.677430   1.5328   77.10 -0.2418 -0.0254  0.2164  1654.7812  0.157855 -422.958051 -422.949458 -422.948514 -422.992922  31.273 -1818.997361 -1830.492071 -1841.160979 -1691.368306
52143    gdb_52144                 O=CCCC1C2CN1C2       5.57976    0.705260    0.699570   3.5305   81.46 -0.2360 -0.0189  0.2171  1636.3320  0.171094 -403.072120 -403.063601 -403.062656 -403.106771  31.369 -1878.305747 -1890.735445 -1901.996722 -1743.801075
52144    gdb_52145                 O=CCCN1C2CC1C2       5.35139    0.716010    0.709190   2.9770   82.09 -0.2246 -0.0197  0.2049  1625.8245  0.170146 -403.073630 -403.065037 -403.064092 -403.108300  31.813 -1879.253286 -1891.636548 -1902.897825 -1744.760537
52145    gdb_52146                 O=CCNC1C2CC1O2       5.93805    0.683900    0.677840   1.4463   73.99 -0.2350 -0.0306  0.2043  1635.5461  0.146225 -438.997840 -438.989337 -438.988392 -439.032489  30.881 -1695.361146 -1706.023151 -1716.098436 -1573.970157
52146    gdb_52147                 O=CCOC1C2CC1C2       5.78975    0.737870    0.729570   2.7472   77.37 -0.2576 -0.0286  0.2290  1572.6596  0.158095 -422.968442 -422.959946 -422.959001 -423.003145  30.861 -1825.517807 -1837.073386 -1847.741666 -1697.783330
52147    gdb_52148                 O=CCOC1C2CC1O2       6.04409    0.724200    0.714420   1.0589   69.88 -0.2486 -0.0352  0.2134  1550.6559  0.133286 -458.878051 -458.869604 -458.868660 -458.912905  29.921 -1632.463408 -1642.272002 -1651.754918 -1517.938623
52148    gdb_52149                 O=CNCC1C2CC1C2       4.79185    0.784280    0.775010   3.7400   81.88 -0.2491  0.0337  0.2828  1528.1403  0.172613 -403.119283 -403.110898 -403.109954 -403.153948  31.358 -1907.900954 -1920.414738 -1931.676642 -1773.405067
52149    gdb_52150                 O=CNCC1C2CC1O2       3.50883    1.107650    0.996110   3.8776   72.37 -0.2329  0.0234  0.2563  1213.3489  0.147870 -439.030832 -439.022574 -439.021630 -439.064808  30.499 -1716.063923 -1726.879668 -1736.955580 -1594.250620
52150    gdb_52151                 O=CNCC1C2CN1C2       5.22091    0.805580    0.793880   3.7388   78.53 -0.2432  0.0331  0.2763  1472.7576  0.161215 -419.145665 -419.137489 -419.136545 -419.180112  30.331 -1775.851725 -1787.607479 -1798.276387 -1647.596416
52151    gdb_52152                 O=COCC1C2CC1C2       4.24928    0.851150    0.821060   4.1896   77.36 -0.2759  0.0096  0.2854  1437.9323  0.159813 -422.990516 -422.982332 -422.981388 -423.024984  30.202 -1839.369441 -1851.120802 -1861.789710 -1711.487499
52152    gdb_52153                 O=COCC1C2CC1O2       4.54022    0.813680    0.793040   3.9342   69.96 -0.2513  0.0024  0.2537  1435.7860  0.135012 -458.899931 -458.891828 -458.890884 -458.934419  29.232 -1646.193305 -1656.217762 -1665.700678 -1531.438852
52153    gdb_52154                 O=COCC1C2CN1C2       4.08076    0.931140    0.875570   5.4022   73.78 -0.2461  0.0109  0.2569  1344.5652  0.148237 -439.014024 -439.006000 -439.005055 -439.047881  29.455 -1705.516751 -1716.479333 -1726.554618 -1583.628776
52154    gdb_52155                 N=COCC1C2CCC12       4.52834    0.778760    0.761460   3.4088   82.17 -0.2562  0.0254  0.2816  1563.4220  0.171314 -403.108703 -403.099774 -403.098830 -403.144594  32.258 -1901.261909 -1913.434328 -1924.696232 -1767.535348
52155    gdb_52156                 N=COCC1C2COC12       3.63162    1.028290    0.926400   4.3503   73.69 -0.2492  0.0288  0.2780  1287.4470  0.147872 -439.025300 -439.016992 -439.016048 -439.059257  30.455 -1712.592543 -1723.376912 -1733.452824 -1590.767318
52156    gdb_52157                 O=CCCC1C2CCC12       3.91251    0.759080    0.725360   2.9806   83.60 -0.2444 -0.0183  0.2261  1617.1161  0.182107 -387.069011 -387.059975 -387.059030 -387.104278  33.202 -2024.958993 -2037.953449 -2049.807722 -1884.463493
52157    gdb_52158                 O=CCCC1C2CCN12       4.02860    0.786510    0.749290   2.8442   79.72 -0.2331 -0.0232  0.2099  1553.1379  0.170438 -403.106024 -403.097123 -403.096179 -403.141175  32.354 -1899.580812 -1911.770802 -1923.032706 -1765.389895
52158    gdb_52159                 O=CCCC1C2COC12       4.72767    0.722260    0.702160   3.3056   76.62 -0.2436 -0.0188  0.2248  1611.6896  0.158010 -422.984654 -422.975835 -422.974891 -423.019869  31.614 -1835.690983 -1847.043876 -1857.712784 -1708.277791
52159    gdb_52160                 O=CCCN1C2CCC12       4.13409    0.779640    0.749640   2.7875   80.58 -0.2433 -0.0214  0.2219  1559.9721  0.170124 -403.105069 -403.096223 -403.095279 -403.140048  32.350 -1898.981541 -1911.206044 -1922.467948 -1764.682692
52160    gdb_52161                 O=CCNC1C2COC12       4.29759    0.797810    0.769120   3.2740   72.63 -0.2279 -0.0254  0.2025  1488.0320  0.146600 -439.022306 -439.013687 -439.012743 -439.057048  30.993 -1710.713781 -1721.302995 -1731.378907 -1589.381151
52161    gdb_52162                 O=CCOC1C2CCC12       4.18297    0.830040    0.798840   2.9370   76.11 -0.2537 -0.0277  0.2260  1472.5782  0.157545 -422.987023 -422.978111 -422.977166 -423.022349  31.813 -1837.177552 -1848.472087 -1859.140367 -1709.834013
52162    gdb_52163                 O=CCOC1C2COC12       4.43522    0.822820    0.792640   3.2906   69.11 -0.2440 -0.0305  0.2135  1439.4741  0.133322 -458.896971 -458.888315 -458.887371 -458.932119  30.239 -1644.335879 -1654.013323 -1663.496239 -1529.995581
52163    gdb_52164                 O=CNCC1C2CCC12       4.54101    0.791430    0.771270   4.0596   80.96 -0.2447  0.0358  0.2805  1529.7438  0.172229 -403.141674 -403.132943 -403.131999 -403.176621  32.271 -1921.951508 -1934.248174 -1945.510078 -1787.632579
52164    gdb_52165                 O=CNCC1C2CCN12       3.16361    1.167360    1.002230   3.2188   75.79 -0.2302  0.0257  0.2559  1222.8280  0.160882 -419.179133 -419.170734 -419.169789 -419.212911  31.292 -1796.853196 -1808.469015 -1819.137296 -1668.178083
52165    gdb_52166                 O=CNCC1C2COC12       4.59563    0.864770    0.823860   2.5848   73.00 -0.2432  0.0317  0.2749  1403.2586  0.148003 -439.057450 -439.048885 -439.047941 -439.093600  30.726 -1732.766957 -1743.390057 -1753.465969 -1612.317860
52166    gdb_52167                 O=COCC1C2CCC12       3.75375    0.907100    0.842530   4.4175   76.41 -0.2657  0.0112  0.2769  1401.0152  0.159341 -423.012687 -423.004148 -423.003204 -423.047532  31.158 -1853.281943 -1864.810538 -1875.479446 -1725.636572
52167    gdb_52168                 O=COCC1C2COC12       3.72495    1.002760    0.909860   5.2783   68.96 -0.2567  0.0109  0.2677  1280.4086  0.135497 -458.928799 -458.920621 -458.919677 -458.962745  29.520 -1664.308235 -1674.285628 -1683.768544 -1549.213672
52168    gdb_52169                N=C1CC(CCC=O)O1       5.61897    0.644430    0.615390   1.2788   75.63 -0.2570 -0.0275  0.2296  1755.4560  0.146158 -439.097326 -439.088237 -439.087293 -439.132808  32.009 -1757.789506 -1768.083791 -1778.159703 -1636.921232
52169    gdb_52170                N=C1CC(CNC=O)O1       5.96152    0.728240    0.678080   1.2919   72.70 -0.2608  0.0178  0.2786  1590.6167  0.136166 -455.170361 -455.161598 -455.160654 -455.205541  31.055 -1655.015454 -1664.625127 -1674.108043 -1540.335047
52170    gdb_52171                N=C1CC(COC=O)O1       3.81017    0.884190    0.757380   3.6692   68.13 -0.2773  0.0011  0.2784  1433.1980  0.123265 -475.038796 -475.030236 -475.029292 -475.073447  30.021 -1584.728171 -1593.576676 -1602.466596 -1476.453376
52171    gdb_52172                N=COCC1CC(=N)O1       3.80301    0.889000    0.758960   2.2481   72.81 -0.2640  0.0144  0.2783  1455.6172  0.135467 -455.135757 -455.126985 -455.126041 -455.170652  31.044 -1633.301133 -1642.905158 -1652.388074 -1518.441886
52172    gdb_52173                N=COCC1CC(=O)C1       6.19888    0.643090    0.605050   3.7388   76.19 -0.2488 -0.0261  0.2227  1768.6111  0.145471 -439.086441 -439.077023 -439.076079 -439.123308  32.544 -1750.959070 -1761.046905 -1771.122817 -1630.959897
52173    gdb_52174                N=COCC1CC(=O)N1       3.70374    0.863410    0.740680   2.3194   72.16 -0.2595  0.0129  0.2724  1477.9593  0.135614 -455.158473 -455.149562 -455.148618 -455.193780  31.422 -1647.555627 -1657.072429 -1666.555345 -1532.954914
52174    gdb_52175                N=COCC1CC(=O)O1       3.83087    0.887610    0.758900   3.5086   67.87 -0.2701 -0.0037  0.2664  1432.7481  0.123446 -475.040127 -475.031535 -475.030591 -475.074860  30.032 -1585.563386 -1594.391810 -1603.281730 -1477.340046
52175    gdb_52176                C1C(CC1=O)CCC=O       6.69549    0.579800    0.557320   0.2260   77.88 -0.2479 -0.0286  0.2192  1894.0821  0.156348 -423.045812 -423.036309 -423.035365 -423.082067  33.445 -1874.068179 -1884.991855 -1895.660763 -1747.307596
52176    gdb_52177                O=CCCC1CC(=O)N1       6.16154    0.609100    0.585200   1.2379   74.99 -0.2550 -0.0301  0.2249  1813.3261  0.146092 -439.118191 -439.108900 -439.107956 -439.153948  32.561 -1770.882481 -1781.050010 -1791.125922 -1650.186773
52177    gdb_52178                O=CCCC1CC(=O)O1       5.68248    0.642820    0.614440   2.7777   70.46 -0.2595 -0.0300  0.2295  1730.6716  0.134146 -459.001948 -458.993032 -458.992088 -459.037307  30.996 -1710.209891 -1719.724183 -1729.207099 -1596.001998
52178    gdb_52179                C1C(=O)CN1CCC=O       6.43767    0.614870    0.585090   1.8234   75.03 -0.2428 -0.0340  0.2087  1802.4903  0.144705 -439.077250 -439.067976 -439.067032 -439.112923  32.329 -1745.191635 -1755.369831 -1765.445743 -1624.443216
52179    gdb_52180                C1C(CC1=O)OCC=O       6.97471    0.620620    0.594600   1.1948   70.80 -0.2514 -0.0367  0.2147  1766.7754  0.131714 -458.962282 -458.952960 -458.952016 -458.998347  32.160 -1685.319119 -1694.578642 -1704.061558 -1571.554247
52180    gdb_52181                C1C(CC1=O)CNC=O       4.89017    0.727420    0.702010   3.2978   74.06 -0.2468 -0.0247  0.2220  1580.1331  0.146294 -439.118481 -439.109219 -439.108275 -439.154752  32.654 -1771.064459 -1781.250185 -1791.326097 -1650.691290
52181    gdb_52182                O=CNCC1CC(=O)N1       4.98920    0.760620    0.732020   3.1824   70.83 -0.2529  0.0164  0.2693  1514.4731  0.136028 -455.191072 -455.182038 -455.181094 -455.226474  31.795 -1668.011793 -1677.451411 -1686.934327 -1553.470693
52182    gdb_52183                O=CNCC1CC(=O)O1       5.99716    0.728060    0.678790   0.4564   67.52 -0.2644 -0.0003  0.2640  1562.8266  0.124152 -475.075130 -475.066544 -475.065600 -475.110188  30.038 -1607.528083 -1616.360273 -1625.250193 -1499.508684
52183    gdb_52184                C1C(CC1=O)COC=O       4.68039    0.714070    0.650640   2.9744   70.92 -0.2557 -0.0330  0.2227  1629.5994  0.133457 -458.989384 -458.980324 -458.979380 -459.025512  31.425 -1702.325868 -1711.749798 -1721.232714 -1588.600529
52184    gdb_52185                O=COCC1CC(=O)N1       4.01241    0.807660    0.710620   3.2694   67.68 -0.2639 -0.0035  0.2604  1504.7611  0.123333 -475.061645 -475.052904 -475.051959 -475.096803  30.450 -1599.066124 -1607.801050 -1616.690342 -1491.109476
52185    gdb_52186                O=COCC1CC(=O)O1       3.87043    0.876280    0.753440   5.1474   63.23 -0.2861 -0.0081  0.2780  1416.5132  0.111224 -494.942794 -494.934405 -494.933461 -494.977307  29.019 -1536.756991 -1544.824247 -1553.121171 -1435.133163
52186    gdb_52187                  N=COCC1CC1C#C       3.81216    0.743710    0.658980   2.7832   82.14 -0.2531  0.0227  0.2758  1671.5345  0.145580 -401.894206 -401.884505 -401.883560 -401.930827  34.097 -1767.005731 -1776.916608 -1786.991892 -1647.108214
52187    gdb_52188                  N=COCC1CC1C#N       3.87063    0.747610    0.664010   2.0935   76.70 -0.2697  0.0140  0.2837  1634.2016  0.135357 -418.001408 -417.992082 -417.991138 -418.037710  31.945 -1685.671779 -1694.928792 -1704.411708 -1571.951461
52188    gdb_52189                  N=COCC1NC1C#C       3.73080    0.814800    0.778850   3.4665   77.79 -0.2505  0.0189  0.2693  1487.1778  0.134672 -417.934000 -417.924744 -417.923800 -417.969241  32.993 -1643.372652 -1652.673591 -1662.156507 -1528.986547
52189    gdb_52190                  N=COCC1NC1C#N       3.76990    0.815420    0.780910   3.1946   72.50 -0.2663 -0.0011  0.2652  1458.1234  0.124231 -434.039038 -434.030110 -434.029166 -434.074226  30.963 -1560.680771 -1569.298353 -1578.188273 -1452.638782
52190    gdb_52191                  N=COCC1OC1C#C       3.76078    0.826390    0.795200   3.8378   73.98 -0.2608  0.0033  0.2641  1453.5837  0.121708 -437.814332 -437.805148 -437.804204 -437.849579  32.283 -1580.550844 -1589.008410 -1597.898330 -1472.906068
52191    gdb_52192                  N=COCC1OC1C#N       3.80440    0.827130    0.795780   2.1381   68.82 -0.2742 -0.0200  0.2541  1426.0809  0.111204 -453.917048 -453.908176 -453.907232 -453.952253  30.296 -1496.401887 -1504.166056 -1512.462980 -1395.108129
52192    gdb_52193                  O=CCCC1CC1C#C       3.33442    0.721110    0.629600   2.6026   83.63 -0.2453 -0.0209  0.2244  1732.9975  0.156320 -385.854702 -385.844878 -385.843934 -385.890844  35.058 -1890.820786 -1901.543660 -1912.212568 -1764.245319
52193    gdb_52194                  O=CCCC1CC1C#N       3.42460    0.718020    0.629950   4.2506   78.21 -0.2571 -0.0286  0.2285  1705.6837  0.146142 -401.962264 -401.952812 -401.951868 -401.998248  32.888 -1809.712738 -1819.779865 -1829.855777 -1689.415498
52194    gdb_52195                  O=CCCC1NC1C#C       3.48412    0.721480    0.634230   3.1556   80.43 -0.2459 -0.0192  0.2267  1705.7599  0.145121 -401.894299 -401.884685 -401.883741 -401.930212  34.053 -1767.064089 -1777.029559 -1787.105471 -1646.722295
52195    gdb_52196                  O=CCCC1NC1C#N       3.57684    0.717710    0.633730   4.6945   75.05 -0.2560 -0.0276  0.2284  1680.1556  0.134806 -417.999936 -417.990669 -417.989725 -418.035683  31.999 -1684.748086 -1694.042122 -1703.525038 -1570.679500
52196    gdb_52197                  O=CCCC1OC1C#C       3.54515    0.732370    0.645470   2.7009   76.44 -0.2524 -0.0239  0.2285  1666.2000  0.132240 -421.776015 -421.766468 -421.765524 -421.812037  33.296 -1705.110753 -1714.229714 -1723.712630 -1591.574922
52197    gdb_52198                  O=CCCC1OC1C#N       3.63814    0.728290    0.644300   3.1239   71.22 -0.2614 -0.0330  0.2284  1642.1807  0.121832 -437.879463 -437.870241 -437.869296 -437.915398  31.301 -1621.421133 -1629.854854 -1638.744146 -1514.208082
52198    gdb_52199                  O=CCCN1CC1C#C       3.27488    0.763880    0.666810   2.3040   80.57 -0.2401 -0.0240  0.2161  1645.8901  0.144433 -401.886484 -401.876848 -401.875904 -401.922358  34.081 -1762.160106 -1772.111771 -1782.187683 -1641.793840
52199    gdb_52200                  O=CCCN1CC1C#N       3.35987    0.760480    0.667430   3.6841   75.29 -0.2603 -0.0323  0.2280  1619.2299  0.134141 -417.991920 -417.982642 -417.981698 -418.027596  32.006 -1679.717974 -1689.005107 -1698.488023 -1565.604835
52200    gdb_52201                  O=CCNC1CC1C#N       4.29860    0.770160    0.701760   1.8980   74.53 -0.2455 -0.0344  0.2112  1545.2660  0.134585 -417.997826 -417.988579 -417.987635 -418.033465  32.419 -1683.424042 -1692.730628 -1702.213544 -1569.287685
52201    gdb_52202                  O=CCOC1CC1C#C       3.22505    0.818940    0.695180   2.6714   76.32 -0.2496 -0.0305  0.2191  1573.7076  0.131617 -421.766120 -421.756462 -421.755518 -421.802240  33.709 -1698.901551 -1707.950859 -1717.433775 -1585.427216
52202    gdb_52203                  O=CCOC1CC1C#N       3.27303    0.823980    0.700550   5.1125   71.13 -0.2670 -0.0379  0.2290  1539.0759  0.121447 -437.873321 -437.864054 -437.863109 -437.909191  31.554 -1617.566972 -1625.972455 -1634.861748 -1510.313134
52203    gdb_52204                  O=CNCC1CC1C#C       3.46454    0.786710    0.703260   3.7445   81.12 -0.2455  0.0294  0.2750  1590.6162  0.146416 -401.926971 -401.917463 -401.916519 -401.962867  34.125 -1787.566063 -1797.598049 -1807.673961 -1667.213602
52204    gdb_52205                  O=CNCC1CC1C#N       3.80826    0.820880    0.772580   3.7428   74.57 -0.2619  0.0162  0.2781  1466.0837  0.136133 -418.034614 -418.025439 -418.024494 -418.070066  32.098 -1706.508843 -1715.860610 -1725.342898 -1592.255142
52205    gdb_52206                  O=CNCC1NC1C#C       3.85544    0.773680    0.708980   3.2268   77.72 -0.2470  0.0250  0.2719  1565.8042  0.135191 -417.967174 -417.957862 -417.956917 -418.002962  33.078 -1664.189636 -1673.455434 -1682.937722 -1550.146778
52206    gdb_52207                  O=CNCC1NC1C#N       4.04731    0.805410    0.763300   3.4328   71.28 -0.2618  0.0074  0.2692  1462.7110  0.124737 -434.072756 -434.063744 -434.062800 -434.108269  31.179 -1581.839120 -1590.403990 -1599.293910 -1474.001071
52207    gdb_52208                  O=CNCC1OC1C#C       3.96290    0.775610    0.713150   2.3857   73.92 -0.2564  0.0088  0.2651  1543.4780  0.122285 -437.848459 -437.839231 -437.838287 -437.884154  32.350 -1601.965844 -1610.395799 -1619.285719 -1494.602191
52208    gdb_52209                  O=CNCC1OC1C#N       4.08772    0.783480    0.735090   2.5341   68.29 -0.2670 -0.0134  0.2535  1488.2911  0.111811 -453.951657 -453.942738 -453.941793 -453.987492  30.400 -1518.119346 -1525.854022 -1534.150318 -1417.220919
52209    gdb_52210                  O=COCC1CC1C#C       3.56154    0.793690    0.738150   3.6792   76.48 -0.2596  0.0070  0.2666  1526.4865  0.133673 -421.798052 -421.788799 -421.787855 -421.833427  32.919 -1718.939169 -1728.242617 -1737.725533 -1604.997340
52210    gdb_52211                  O=COCC1CC1C#N       3.62040    0.793110    0.738160   3.2978   71.21 -0.2874 -0.0036  0.2838  1499.2674  0.123358 -437.904533 -437.895618 -437.894674 -437.939865  30.806 -1637.152783 -1645.779149 -1654.669069 -1529.561345
52211    gdb_52212                  O=COCC1NC1C#C       3.65512    0.815860    0.776960   4.5367   72.95 -0.2652  0.0076  0.2728  1463.1021  0.122363 -437.837511 -437.828436 -437.827492 -437.872620  32.010 -1595.095875 -1603.621840 -1612.511760 -1487.364502
52212    gdb_52213                  O=COCC1NC1C#N       3.72321    0.812540    0.774230   4.3191   67.73 -0.2839 -0.0085  0.2754  1439.6608  0.111913 -453.942007 -453.933245 -453.932301 -453.977092  29.997 -1512.063884 -1519.897079 -1528.194003 -1410.694825
52213    gdb_52214                  O=COCC1OC1C#C       3.64623    0.832340    0.795360   4.9673   69.15 -0.2766 -0.0033  0.2733  1426.4491  0.109378 -457.717394 -457.708361 -457.707417 -457.752618  31.300 -1531.992315 -1539.656082 -1547.953006 -1431.070670
52214    gdb_52215                  O=COCC1OC1C#N       3.72842    0.825530    0.787000   3.7008   64.10 -0.2900 -0.0253  0.2648  1409.4946  0.098856 -473.819555 -473.810824 -473.809880 -473.854831  29.332 -1447.495091 -1454.459185 -1462.163113 -1352.983450
52215    gdb_52216                  N=COCC1CC1C=O       4.72178    0.639120    0.587020   0.9099   78.00 -0.2571 -0.0287  0.2284  1821.6251  0.145664 -439.072302 -439.062693 -439.061748 -439.109002  32.902 -1742.086721 -1752.054701 -1762.129986 -1621.982753
52216    gdb_52217                  N=COCC1CN1C=O       2.80746    0.966250    0.758270   3.2730   72.77 -0.2603 -0.0122  0.2481  1447.5223  0.134666 -455.126173 -455.116950 -455.116006 -455.161829  31.620 -1627.287087 -1636.608105 -1646.091021 -1512.905374
52217    gdb_52218                  N=COCC1NC1C=O       4.69243    0.709170    0.680830   1.6417   73.22 -0.2631 -0.0413  0.2218  1617.3513  0.134552 -455.113026 -455.103735 -455.102790 -455.148825  31.975 -1619.037226 -1628.315574 -1637.797862 -1504.745247
52218    gdb_52219                  N=COCC1OC1C=O       4.78294    0.719130    0.692350   1.1134   69.61 -0.2728 -0.0560  0.2168  1583.5407  0.121543 -474.991568 -474.982375 -474.981431 -475.027275  31.294 -1555.092176 -1563.543468 -1572.433388 -1447.480030
52219    gdb_52220                  O=CCCC1CC1C=O       3.73093    0.629930    0.577530   2.7988   79.20 -0.2524 -0.0291  0.2233  1864.2096  0.156532 -423.032925 -423.023181 -423.022237 -423.069327  33.833 -1865.981470 -1876.753917 -1887.422825 -1739.313131
52220    gdb_52221                  O=CCCC1CN1C=O       3.47314    0.734440    0.650950   2.0321   75.16 -0.2588 -0.0333  0.2255  1664.2937  0.145324 -439.084026 -439.074514 -439.073570 -439.120171  32.581 -1749.443636 -1759.472485 -1769.548397 -1628.991401
52221    gdb_52222                  O=CCCC1NC1C=O       4.08474    0.627180    0.572970   2.7867   75.64 -0.2545 -0.0364  0.2181  1846.4518  0.145113 -439.073440 -439.063813 -439.062869 -439.109873  33.006 -1742.800826 -1752.757511 -1762.833423 -1622.529314
52222    gdb_52223                  O=CCCC1OC1C=O       4.22050    0.633340    0.580990   0.9535   71.88 -0.2612 -0.0505  0.2107  1810.2931  0.132128 -458.953397 -458.943827 -458.942883 -458.990006  32.299 -1679.743702 -1688.847602 -1698.330518 -1566.320195
52223    gdb_52224                  O=CCCN1CC1C=O       4.03182    0.645840    0.592070   1.5610   76.68 -0.2505 -0.0390  0.2114  1803.9566  0.144530 -439.063254 -439.053662 -439.052718 -439.099498  32.961 -1736.409019 -1746.387667 -1756.463579 -1616.018908
52224    gdb_52225                  O=CCOC1CC1C=O       3.70381    0.713100    0.631340   3.2408   71.70 -0.2530 -0.0385  0.2145  1690.7621  0.131824 -458.947199 -458.937611 -458.936666 -458.983609  32.497 -1675.854401 -1684.947006 -1694.429295 -1562.306020
52225    gdb_52226                  O=CNCC1CC1C=O       3.73893    0.704430    0.635120   5.0310   76.61 -0.2536 -0.0264  0.2272  1705.7138  0.146515 -439.105088 -439.095638 -439.094694 -439.141336  32.939 -1762.660231 -1772.727985 -1782.803897 -1642.272629
52226    gdb_52227                  O=CNCC1CN1C=O       3.72502    0.866520    0.768880   1.5890   71.73 -0.2560 -0.0085  0.2476  1443.0018  0.135237 -455.156848 -455.147597 -455.146653 -455.192645  31.786 -1646.535925 -1655.839374 -1665.322290 -1532.242691
52227    gdb_52228                  O=CNCC1NC1C=O       4.10949    0.700280    0.646910   4.0803   72.83 -0.2581 -0.0373  0.2208  1669.5472  0.135201 -455.146055 -455.136763 -455.135819 -455.182240  32.034 -1639.763221 -1649.040941 -1658.523857 -1525.713460
52228    gdb_52229                  O=CNCC1OC1C=O       4.22597    0.703470    0.649540   2.8782   69.28 -0.2659 -0.0511  0.2147  1647.2965  0.122208 -475.025771 -475.016575 -475.015630 -475.061788  31.342 -1576.554867 -1585.004275 -1593.893568 -1469.137248
52229    gdb_52230                  O=COCC1CC1C=O       2.75176    1.088910    0.891280   4.7068   70.66 -0.2661 -0.0425  0.2236  1299.7723  0.134047 -458.980007 -458.970856 -458.969912 -459.015460  31.589 -1696.441716 -1705.808543 -1715.291459 -1582.292809
52230    gdb_52231                  O=COCC1CN1C=O       2.93655    0.917460    0.738540   4.3179   68.36 -0.2688 -0.0162  0.2525  1458.2745  0.122356 -475.029134 -475.020059 -475.019114 -475.064781  30.652 -1578.665179 -1587.190517 -1596.079809 -1471.015383
52231    gdb_52232                  O=COCC1NC1C=O       4.65584    0.699100    0.676290   2.1315   68.36 -0.2677 -0.0457  0.2220  1602.4212  0.122236 -475.016129 -475.007008 -475.006064 -475.051865  31.002 -1570.504425 -1579.000897 -1587.890817 -1462.910477
52232    gdb_52233                  O=COCC1OC1C=O       4.72056    0.708990    0.688990   2.1853   64.77 -0.2793 -0.0603  0.2191  1568.0562  0.109168 -494.894193 -494.885135 -494.884191 -494.929968  30.340 -1506.259426 -1513.906878 -1522.203802 -1405.427515
52233    gdb_52234                 N=COCC1CC2CC12       5.22510    0.741510    0.713870   3.3596   81.88 -0.2573  0.0244  0.2818  1617.8184  0.171120 -403.110882 -403.101931 -403.100987 -403.146511  32.405 -1902.629251 -1914.787865 -1926.049769 -1768.738283
52234    gdb_52235                 N=COCC1CC2NC12       4.99273    0.767900    0.746260   3.9498   78.42 -0.2373  0.0295  0.2668  1550.1206  0.159756 -419.150607 -419.141868 -419.140924 -419.185670  31.604 -1778.952874 -1790.355341 -1801.024249 -1651.084111
52235    gdb_52236                 N=COCC1CC2OC12       5.13130    0.766450    0.743110   2.3660   74.46 -0.2601  0.0237  0.2838  1531.5714  0.146818 -439.034152 -439.025455 -439.024511 -439.069490  30.891 -1718.147252 -1728.687521 -1738.763433 -1597.188618
52236    gdb_52237                 N=COCC1OC2CC12       4.40453    0.916110    0.844490   4.6331   73.93 -0.2492  0.0286  0.2777  1377.6132  0.147190 -439.027921 -439.019479 -439.018535 -439.062034  30.880 -1714.237244 -1724.937527 -1735.013439 -1592.509910
52237    gdb_52238                 O=CCCC1CC2CC12       5.13507    0.678710    0.655020   3.0087   83.76 -0.2454 -0.0179  0.2275  1727.2101  0.181880 -387.070390 -387.061330 -387.060385 -387.105487  33.333 -2025.824328 -2038.803724 -2050.657996 -1885.222151
52238    gdb_52239                 O=CCCC1CC2CN12       4.81579    0.739600    0.697600   3.4725   80.11 -0.2389 -0.0187  0.2201  1615.6883  0.170331 -403.108845 -403.099962 -403.099018 -403.143755  32.433 -1901.351015 -1913.552300 -1924.814204 -1767.008868
52239    gdb_52240                 O=CCCC1CC2NC12       5.14687    0.689740    0.665660   4.0433   80.47 -0.2326 -0.0150  0.2176  1684.4480  0.170443 -403.109916 -403.100987 -403.100043 -403.144930  32.572 -1902.023077 -1914.195497 -1925.457401 -1767.746191
52240    gdb_52241                 O=CCCC1CC2OC12       5.22192    0.690940    0.667280   3.1971   76.42 -0.2471 -0.0197  0.2274  1659.3564  0.157591 -422.993634 -422.984797 -422.983853 -423.028615  31.832 -1841.326014 -1852.667612 -1863.336520 -1713.765985
52241    gdb_52242                 O=CCCC1CN2CC12       5.42865    0.670840    0.651280   1.4520   80.01 -0.2386 -0.0237  0.2149  1710.7663  0.170360 -403.106836 -403.097909 -403.096965 -403.141915  32.362 -1900.090349 -1912.264024 -1923.525928 -1765.854252
52242    gdb_52243                 O=CCCC1OC2CC12       5.40924    0.704950    0.687490   3.6475   76.70 -0.2437 -0.0185  0.2253  1635.1340  0.157674 -422.989342 -422.980565 -422.979620 -423.024179  31.863 -1838.632745 -1850.011994 -1860.680274 -1710.982355
52243    gdb_52244                 O=CCNC1CN2CC12       5.43334    0.692640    0.670950   1.3627   76.76 -0.2303 -0.0292  0.2011  1658.8167  0.158901 -419.145986 -419.137186 -419.136241 -419.180848  31.851 -1776.053155 -1787.417343 -1798.085624 -1648.058262
52244    gdb_52245                 O=CCOC1CC2CC12       5.18069    0.743070    0.712200   3.0833   76.56 -0.2542 -0.0268  0.2274  1589.3920  0.157380 -422.990002 -422.981096 -422.980151 -423.025184  31.934 -1839.046901 -1850.345201 -1861.013481 -1711.613001
52245    gdb_52246                 O=CCOC1CC2NC12       5.38741    0.737540    0.707470   4.2455   73.39 -0.2369 -0.0251  0.2118  1577.0904  0.145810 -439.024851 -439.016060 -439.015116 -439.059985  31.209 -1712.310791 -1722.792074 -1732.867986 -1591.224145
52246    gdb_52247                 O=CCOC1CC2OC12       5.48108    0.737980    0.708380   3.6262   69.46 -0.2566 -0.0297  0.2269  1554.2054  0.132968 -458.907936 -458.899232 -458.898288 -458.943044  30.466 -1651.216515 -1660.863838 -1670.346754 -1536.851117
52247    gdb_52248                 O=CCOC1CN2CC12       5.46823    0.733280    0.706980   1.3515   72.87 -0.2449 -0.0327  0.2121  1575.2566  0.145755 -439.025216 -439.016432 -439.015488 -439.060389  31.011 -1712.539832 -1723.025507 -1733.101419 -1591.477658
52248    gdb_52249                 O=CNCC1CC2CC12       3.46813    0.983960    0.920290   3.6826   79.28 -0.2439  0.0326  0.2766  1341.0303  0.172036 -403.143152 -403.134443 -403.133499 -403.177628  32.422 -1922.878966 -1935.189438 -1946.451342 -1788.264481
52249    gdb_52250                 O=CNCC1CC2CN12       4.79866    0.833140    0.768000   3.6648   77.22 -0.2453  0.0326  0.2778  1477.3467  0.160489 -419.182132 -419.173590 -419.172646 -419.216703  31.419 -1798.735096 -1810.261181 -1820.930089 -1670.557597
52250    gdb_52251                 O=CNCC1CC2NC12       4.36422    0.861680    0.856670   3.1345   76.47 -0.2294  0.0341  0.2635  1401.4251  0.160496 -419.182908 -419.174248 -419.173303 -419.217517  31.767 -1799.222043 -1810.674082 -1821.342362 -1671.068390
52251    gdb_52252                 O=CNCC1CC2OC12       4.39559    0.867500    0.864170   2.5867   72.36 -0.2491  0.0286  0.2777  1372.0383  0.147598 -439.066540 -439.057969 -439.057025 -439.101012  31.054 -1738.471014 -1749.090349 -1759.166261 -1616.968956
52252    gdb_52253                 O=CNCC1CN2CC12       3.53743    1.006360    0.926390   4.0857   75.31 -0.2310  0.0253  0.2563  1304.6520  0.160532 -419.179711 -419.171142 -419.170198 -419.214085  31.469 -1797.215896 -1808.725039 -1819.393947 -1668.914779
52253    gdb_52254                 O=CNCC1OC2CC12       5.28492    0.809190    0.769040   3.6325   73.77 -0.2469  0.0321  0.2790  1473.9507  0.147878 -439.062358 -439.053948 -439.053004 -439.096746  30.818 -1735.846771 -1746.567135 -1756.643047 -1614.292003
52254    gdb_52255                 O=COCC1CC2CC12       4.51884    0.802220    0.769210   4.2853   76.43 -0.2658  0.0105  0.2763  1499.2643  0.159074 -423.014615 -423.006021 -423.005077 -423.049351  31.308 -1854.491780 -1865.985863 -1876.654771 -1726.778011
52255    gdb_52256                 O=COCC1CC2NC12       4.47831    0.820940    0.790410   5.2577   73.09 -0.2423  0.0138  0.2560  1451.5699  0.147720 -439.054495 -439.046062 -439.045118 -439.088998  30.517 -1730.912668 -1741.618599 -1751.694511 -1609.430063
52256    gdb_52257                 O=COCC1CC2OC12       4.53542    0.822480    0.792270   3.8696   69.19 -0.2677  0.0081  0.2758  1428.1441  0.134808 -458.937655 -458.929302 -458.928358 -458.972162  29.791 -1669.865455 -1679.733034 -1689.215950 -1555.122924
52257    gdb_52258                 O=COCC1OC2CC12       4.39535    0.914770    0.848730   5.5559   69.14 -0.2540  0.0117  0.2657  1349.2512  0.134925 -458.931395 -458.923140 -458.922196 -458.965352  29.876 -1665.937249 -1675.866323 -1685.349239 -1550.849588
52258    gdb_52259                  N=COCC1CN=CO1       4.26969    0.935890    0.812410   2.0998   70.89 -0.2560  0.0097  0.2657  1371.3758  0.136737 -455.148715 -455.140225 -455.139281 -455.183426  29.652 -1641.432395 -1651.213377 -1660.696293 -1526.457686
52259    gdb_52260                  O=CCCC1CC=CC1       5.48570    0.655270    0.609230   2.7731   85.01 -0.2426 -0.0189  0.2237  1798.3108  0.182096 -387.115493 -387.106217 -387.105273 -387.151068  33.516 -2054.126866 -2066.970720 -2078.825620 -1913.824639
52260    gdb_52261                  O=CCCC1CN=CO1       5.38243    0.703210    0.664870   1.2154   73.42 -0.2528 -0.0251  0.2278  1635.7221  0.147414 -439.109713 -439.100895 -439.099951 -439.145078  30.638 -1765.562460 -1776.026800 -1786.102712 -1644.620768
52261    gdb_52262                  O=CCOC1CC=CC1       4.73189    0.744340    0.706120   2.9213   77.83 -0.2466 -0.0268  0.2198  1601.4720  0.157545 -423.032858 -423.023770 -423.022825 -423.068480  32.139 -1865.939427 -1877.123520 -1887.791801 -1738.781631
52262    gdb_52263                  O=CCOC1CN=CO1       5.34994    0.766450    0.726320   1.8442   66.24 -0.2645 -0.0358  0.2287  1503.6595  0.122984 -475.032788 -475.024209 -475.023265 -475.068005  29.214 -1580.958097 -1589.794679 -1598.684599 -1473.038472
52263    gdb_52264                  O=CNCC1CC=CC1       4.45022    0.797280    0.725430   3.5903   81.62 -0.2437  0.0215  0.2652  1560.6333  0.172150 -403.188439 -403.179436 -403.178492 -403.224294  32.613 -1951.296966 -1963.422950 -1974.684854 -1817.547816
52264    gdb_52265                  O=CNCC1CN=CO1       5.20032    0.817140    0.739390   2.4730   70.45 -0.2543  0.0124  0.2667  1468.9396  0.137511 -455.183144 -455.174670 -455.173726 -455.218090  29.651 -1663.036902 -1672.827925 -1682.310841 -1548.209658
52265    gdb_52266                  O=COCC1CC=CC1       4.08384    0.836780    0.766310   4.0716   77.72 -0.2499  0.0081  0.2580  1488.4301  0.159473 -423.060486 -423.051743 -423.050799 -423.095496  31.381 -1883.276246 -1894.676829 -1905.345737 -1755.734414
52266    gdb_52267                  O=COCC1CN=CO1       4.28986    0.933380    0.814510   3.0673   66.13 -0.2658  0.0015  0.2673  1344.1673  0.124546 -475.052097 -475.043824 -475.042880 -475.086523  28.622 -1593.074669 -1602.103268 -1610.993188 -1484.658684
52267    gdb_52268                  N=C1OCC1CCC=O       3.96666    0.760410    0.671720   3.3821   74.47 -0.2504 -0.0216  0.2288  1608.4980  0.146618 -439.092640 -439.083553 -439.082609 -439.128025  31.783 -1754.848999 -1765.144539 -1775.220451 -1633.919857
52268    gdb_52269                  N=C1OCC1CNC=O       3.86113    0.897180    0.757030   3.0514   71.54 -0.2515  0.0095  0.2610  1433.6052  0.136921 -455.167560 -455.158928 -455.157984 -455.202259  30.566 -1653.257802 -1662.949678 -1672.432594 -1538.275563
52269    gdb_52270                  N=C1OCC1COC=O       3.46513    1.006920    0.818170   5.3661   67.22 -0.2746  0.0094  0.2840  1330.4584  0.123614 -475.033309 -475.024696 -475.023752 -475.068003  29.862 -1581.285029 -1590.100276 -1598.990196 -1473.037217
52270    gdb_52271                  N=C1OCC1NCC=O       3.87505    0.813020    0.714800   3.8608   71.29 -0.2493 -0.0254  0.2240  1520.2969  0.135099 -455.126526 -455.117573 -455.116629 -455.161670  31.207 -1627.508597 -1636.999044 -1646.481960 -1512.805600
52271    gdb_52272                  N=C1OCC1OCC=O       3.99013    0.819450    0.714990   3.3455   67.48 -0.2606 -0.0313  0.2293  1502.8709  0.121893 -475.004148 -474.995161 -474.994217 -475.039729  30.542 -1562.986240 -1571.566798 -1580.456718 -1455.295027
52272    gdb_52273                  N=COCC1CCC1=O       3.36914    0.985170    0.803400   4.5426   75.18 -0.2518 -0.0336  0.2182  1406.9146  0.146393 -439.085743 -439.076603 -439.075659 -439.120978  32.227 -1750.521069 -1760.783351 -1770.859263 -1629.497801
52273    gdb_52274                  N=COCC1CNC1=O       3.34198    1.027140    0.817940   5.6576   71.73 -0.2576  0.0173  0.2748  1353.6187  0.135940 -455.155028 -455.145988 -455.145044 -455.190246  31.383 -1645.393859 -1654.829712 -1664.312628 -1530.737297
52274    gdb_52275                  N=COCC1COC1=N       3.40109    1.001790    0.806520   4.0043   71.88 -0.2601  0.0109  0.2710  1367.9343  0.135848 -455.130255 -455.121387 -455.120443 -455.165511  30.905 -1629.848578 -1639.392363 -1648.875279 -1515.215862
52275    gdb_52276                  N=COCC1COC1=O       3.39141    1.035180    0.828830   4.1119   67.02 -0.2684 -0.0061  0.2623  1323.6528  0.123887 -475.034193 -475.025543 -475.024598 -475.069090  29.824 -1581.839747 -1590.631776 -1599.521069 -1473.719319
52276    gdb_52277                  N=COCC1NCC1=O       4.08786    0.862600    0.746080   2.8720   72.13 -0.2494 -0.0396  0.2098  1463.9032  0.135075 -455.124153 -455.115172 -455.114228 -455.159391  31.387 -1626.019519 -1635.492394 -1644.975310 -1511.375507
52277    gdb_52278                  N=COCC1OCC1=O       4.26951    0.867240    0.751570   3.2005   68.62 -0.2604 -0.0494  0.2110  1438.8579  0.122183 -475.002127 -474.993210 -474.992266 -475.037403  30.567 -1561.718044 -1570.342528 -1579.232448 -1453.835442
52278    gdb_52279                  O=CCCC1CCC1=O       3.96951    0.751460    0.662190   4.0455   77.60 -0.2445 -0.0298  0.2147  1655.2860  0.156938 -423.046991 -423.037524 -423.036580 -423.082917  33.204 -1874.808012 -1885.754279 -1896.423187 -1747.840978
52279    gdb_52280                  O=CCCC1CNC1=O       3.87423    0.773530    0.679300   4.9670   74.15 -0.2479 -0.0195  0.2284  1595.6702  0.146573 -439.116918 -439.107608 -439.106664 -439.152552  32.314 -1770.083662 -1780.239268 -1790.315180 -1649.310770
52280    gdb_52281                  O=CCCC1COC1=O       4.02016    0.761030    0.673310   3.5710   69.46 -0.2570 -0.0287  0.2283  1587.5427  0.134616 -458.996510 -458.987560 -458.986616 -459.031896  30.761 -1706.797497 -1716.290453 -1725.773369 -1592.606547
52281    gdb_52282                  O=CCCC1NCC1=O       4.22336    0.696380    0.625910   3.5423   74.99 -0.2468 -0.0360  0.2108  1710.4431  0.145568 -439.084488 -439.075145 -439.074200 -439.120373  32.447 -1749.733545 -1759.868443 -1769.943728 -1629.118158
52282    gdb_52283                  O=CCCC1OCC1=O       4.31491    0.704270    0.637040   2.4540   71.27 -0.2530 -0.0436  0.2094  1671.8101  0.132878 -458.964154 -458.954934 -458.953990 -458.999995  31.522 -1686.493816 -1695.817345 -1705.300261 -1572.588382
52283    gdb_52284                C1CN(C1=O)CCC=O       4.08405    0.738320    0.654310   2.6688   76.03 -0.2473 -0.0322  0.2151  1655.2542  0.146322 -439.114775 -439.105377 -439.104433 -439.151253  31.973 -1768.738911 -1778.839295 -1788.915207 -1648.495636
52284    gdb_52285                  O=CCNC1CCC1=O       3.96044    0.794590    0.696400   4.5676   74.23 -0.2350 -0.0324  0.2025  1576.7084  0.145368 -439.081572 -439.072222 -439.071278 -439.117255  32.675 -1747.903729 -1758.034234 -1768.110146 -1627.161585
52285    gdb_52286                  O=CCNC1CNC1=O       3.79681    0.827230    0.722810   5.3281   70.96 -0.2412 -0.0232  0.2180  1508.0768  0.135166 -455.151165 -455.142038 -455.141094 -455.186454  31.675 -1642.969792 -1652.351051 -1661.833967 -1528.357783
52286    gdb_52287                  O=CCNC1COC1=O       3.94191    0.812260    0.715160   4.4672   66.26 -0.2560 -0.0328  0.2232  1501.8548  0.123071 -475.029747 -475.020921 -475.019977 -475.064909  30.204 -1579.049842 -1587.731429 -1596.621349 -1471.095704
52287    gdb_52288                  O=CCOC1CCC1=O       4.04381    0.803590    0.700320   4.1977   70.54 -0.2399 -0.0367  0.2032  1553.9503  0.132255 -458.959378 -458.950022 -458.949077 -458.995437  31.962 -1683.496833 -1692.735020 -1702.217309 -1569.728196
52288    gdb_52289                  O=CCOC1CNC1=O       3.89637    0.830040    0.719140   4.8636   67.15 -0.2466 -0.0296  0.2171  1496.4413  0.121936 -475.028299 -475.019116 -475.018172 -475.064099  31.021 -1578.141209 -1586.598776 -1595.488696 -1470.587422
52289    gdb_52290                  O=CCOC1COC1=O       4.06898    0.811140    0.708820   3.7915   62.58 -0.2665 -0.0385  0.2281  1494.8091  0.109840 -494.906578 -494.897714 -494.896770 -494.942208  29.549 -1514.031125 -1521.800314 -1530.097238 -1413.108225
52290    gdb_52291                  O=CNCC1CCC1=O       3.71654    0.894150    0.754940   3.6584   74.72 -0.2499 -0.0354  0.2145  1469.2098  0.147210 -439.121544 -439.112533 -439.111589 -439.156810  32.011 -1772.986519 -1783.329750 -1793.405662 -1651.982703
52291    gdb_52292                  O=CNCC1CNC1=O       3.80090    0.908070    0.761080   4.4866   71.30 -0.2491  0.0171  0.2662  1428.0412  0.136930 -455.191573 -455.182757 -455.181813 -455.226400  31.057 -1668.326175 -1677.902590 -1687.385506 -1553.424257
52292    gdb_52293                  O=CNCC1COC1=O       3.87090    0.899600    0.762020   1.9526   66.52 -0.2605 -0.0071  0.2534  1410.9538  0.124781 -475.070309 -475.061757 -475.060813 -475.105239  29.655 -1604.502862 -1613.356387 -1622.246307 -1496.403142
52293    gdb_52294                  O=CNCC1NCC1=O       3.65720    0.859590    0.748570   4.6547   71.41 -0.2474 -0.0356  0.2119  1473.1839  0.135649 -455.156702 -455.147643 -455.146699 -455.193141  31.464 -1646.444309 -1655.868239 -1665.351155 -1532.553936
52294    gdb_52295                  O=CNCC1OCC1=O       3.85140    0.846640    0.727060   3.9805   68.19 -0.2573 -0.0445  0.2128  1479.2169  0.122886 -475.036179 -475.027283 -475.026339 -475.071853  30.556 -1583.085980 -1591.723642 -1600.613562 -1475.453127
52295    gdb_52296                  O=COCC1CCC1=O       3.50414    0.986680    0.807620   5.9180   70.35 -0.2557 -0.0348  0.2209  1374.5681  0.133993 -458.988848 -458.979854 -458.978910 -459.024161  31.253 -1701.989523 -1711.454869 -1720.937785 -1587.752765
52296    gdb_52297                  O=COCC1CNC1=O       3.40458    1.039450    0.835090   7.0092   66.93 -0.2641  0.0121  0.2762  1310.9039  0.123618 -475.057939 -475.049121 -475.048177 -475.092815  30.369 -1596.740576 -1605.427183 -1614.317103 -1488.606970
52297    gdb_52298                  O=COCC1COC1=O       3.46807    1.025280    0.830680   5.8370   62.43 -0.2845 -0.0096  0.2749  1299.8398  0.111613 -494.936755 -494.928298 -494.927354 -494.971380  28.816 -1532.967464 -1540.992049 -1549.288973 -1431.413917
52298    gdb_52299                  O=COCC1NCC1=O       4.16296    0.848380    0.740270   2.9042   67.41 -0.2612 -0.0443  0.2169  1447.4162  0.122854 -475.027610 -475.018822 -475.017878 -475.062624  30.388 -1577.708856 -1586.414288 -1595.304208 -1469.661846
52299    gdb_52300                  O=COCC1OCC1=O       4.33968    0.857210    0.749490   3.2713   63.88 -0.2761 -0.0536  0.2224  1416.8803  0.109978 -494.905141 -494.896440 -494.895496 -494.940171  29.542 -1513.129394 -1521.000867 -1529.297791 -1411.829989
52300    gdb_52301                  N=COCC1COC=N1       5.11387    0.801070    0.741560   1.8046   71.51 -0.2541  0.0073  0.2614  1486.5905  0.136906 -455.147877 -455.139304 -455.138360 -455.183088  29.591 -1640.906542 -1650.635442 -1660.118358 -1526.245588
52301    gdb_52302                  N=COCC1OCC=C1       4.12934    0.941980    0.807630   4.8547   76.17 -0.2394  0.0008  0.2402  1397.6340  0.147447 -439.077320 -439.068604 -439.067660 -439.112085  30.994 -1745.235561 -1755.763907 -1765.839819 -1623.917363
52302    gdb_52303                  O=CCCC1CCC=C1       5.46478    0.650260    0.606970   2.9289   86.18 -0.2436 -0.0190  0.2247  1819.0295  0.182191 -387.115381 -387.106056 -387.105112 -387.151060  33.550 -2054.056585 -2066.869691 -2078.724591 -1913.819619
52303    gdb_52304                  O=CCCC1COC=N1       5.56016    0.684210    0.645330   3.0605   73.98 -0.2479 -0.0192  0.2287  1668.7617  0.147543 -439.108117 -439.099273 -439.098329 -439.143538  30.603 -1764.560956 -1775.008980 -1785.084892 -1643.654404
52304    gdb_52305                  O=CCCC1OCC=C1       5.27720    0.702140    0.658500   3.8705   79.39 -0.2398 -0.0171  0.2226  1673.4832  0.157957 -423.038157 -423.029073 -423.028129 -423.073687  32.006 -1869.264597 -1880.451200 -1891.120108 -1742.049070
52305    gdb_52306                  O=CCOC1CCC=C1       5.66637    0.698560    0.648380   3.2171   78.96 -0.2532 -0.0261  0.2271  1696.0105  0.157719 -423.032603 -423.023414 -423.022470 -423.068438  32.162 -1865.779412 -1876.900127 -1887.569035 -1738.755275
52306    gdb_52307                  O=CCOC1OCC=C1       5.20757    0.762170    0.716900   3.7700   71.38 -0.2538 -0.0253  0.2285  1543.5311  0.133804 -458.961490 -458.952643 -458.951699 -458.997061  30.477 -1684.822132 -1694.379722 -1703.862638 -1570.747271
52307    gdb_52308                  O=CNCC1CCC=C1       4.21013    0.825380    0.760310   3.4958   82.38 -0.2384  0.0197  0.2581  1526.8107  0.172220 -403.188693 -403.179639 -403.178695 -403.224400  32.688 -1951.456354 -1963.550335 -1974.812239 -1817.614331
52308    gdb_52309                  O=CNCC1COC=N1       5.34894    0.792340    0.716520   3.1281   71.07 -0.2505  0.0065  0.2570  1500.7645  0.137802 -455.182633 -455.174196 -455.173252 -455.217442  29.493 -1662.716245 -1672.530486 -1682.013402 -1547.803032
52309    gdb_52310                  O=CNCC1OCC=C1       5.12429    0.811110    0.730140   4.0702   76.14 -0.2395  0.0042  0.2437  1510.8671  0.148196 -439.111939 -439.103252 -439.102307 -439.146844  30.938 -1766.959295 -1777.505839 -1787.581123 -1645.728949
52310    gdb_52311                  O=COCC1CCC=C1       3.94742    0.863240    0.771540   4.3082   78.20 -0.2510  0.0037  0.2547  1479.9884  0.159519 -423.060188 -423.051342 -423.050397 -423.095545  31.420 -1883.089248 -1894.425198 -1905.093479 -1755.765162
52311    gdb_52312                  O=COCC1COC=N1       5.53975    0.765240    0.706560   2.6190   67.00 -0.2634 -0.0009  0.2626  1507.6984  0.124623 -475.051227 -475.042796 -475.041852 -475.086515  28.616 -1592.528736 -1601.458189 -1610.348109 -1484.653664
52312    gdb_52313                  O=COCC1OCC=C1       4.11764    0.947310    0.814070   5.6285   71.34 -0.2491 -0.0034  0.2457  1363.8155  0.135271 -458.981198 -458.972697 -458.971753 -459.015658  29.959 -1697.189079 -1706.963787 -1716.446703 -1582.417056
52313    gdb_52314                   N=COCC1CCCO1       3.95134    0.889480    0.761070   4.5551   77.66 -0.2523  0.0337  0.2860  1503.1939  0.171798 -440.287020 -440.277852 -440.276908 -440.322810  32.411 -1876.481578 -1888.503396 -1899.765300 -1742.435616
52314    gdb_52315                   N=COCC1CCOC1       4.58805    0.757740    0.710270   3.3582   78.03 -0.2573  0.0214  0.2787  1616.0834  0.171803 -440.283205 -440.273979 -440.273035 -440.319413  32.258 -1874.087631 -1886.073053 -1897.334957 -1740.303968
52315    gdb_52316                   N=COCC1COCO1       4.22782    0.886980    0.773030   3.4896   70.19 -0.2550  0.0265  0.2815  1438.3380  0.147884 -476.207422 -476.198595 -476.197651 -476.242631  30.678 -1690.199884 -1700.657949 -1710.733861 -1568.904277
52316    gdb_52317                   N=COCC1OCCO1       2.61381    1.370230    1.167850   2.4358   69.12 -0.2490  0.0253  0.2743  1116.9060  0.148035 -476.212366 -476.203737 -476.202793 -476.246908  30.522 -1693.302289 -1703.884600 -1713.960512 -1571.588133
52317    gdb_52318                 C1CCC(C1)CCC=O       5.10696    0.627810    0.585880   2.9514   87.06 -0.2467 -0.0177  0.2290  1909.3546  0.205954 -388.322787 -388.312912 -388.311968 -388.359975  35.126 -2183.863097 -2198.108179 -2211.149071 -2031.202080
52318    gdb_52319                   O=CCCC1CCCO1       5.29228    0.663750    0.620220   3.9836   80.60 -0.2444 -0.0150  0.2294  1792.4141  0.182027 -424.247882 -424.238346 -424.237402 -424.284413  33.510 -2000.526302 -2013.206377 -2025.061277 -1860.567950
52319    gdb_52320                   O=CCCC1CCOC1       5.43049    0.631130    0.590130   1.8300   79.93 -0.2470 -0.0240  0.2231  1845.0192  0.181967 -424.241234 -424.231545 -424.230601 -424.278191  33.506 -1996.354623 -2008.938688 -2020.793588 -1856.663589
52320    gdb_52321                   O=CCCC1COCO1       5.54352    0.664600    0.626260   2.2469   72.85 -0.2509 -0.0216  0.2293  1727.3581  0.158385 -460.168788 -460.159566 -460.158622 -460.204888  31.716 -1814.560873 -1825.660252 -1836.329160 -1687.447002
52321    gdb_52322                 C1COC(O1)CCC=O       5.64720    0.676600    0.632060   3.8686   73.53 -0.2488 -0.0191  0.2297  1726.1970  0.158133 -460.172803 -460.163474 -460.162530 -460.209170  31.856 -1817.080321 -1828.112557 -1838.781465 -1690.133996
52322    gdb_52323                 C1CCC(C1)OCC=O       4.16355    0.738610    0.708130   2.9907   79.61 -0.2550 -0.0261  0.2288  1652.0026  0.181628 -424.240625 -424.231092 -424.230147 -424.277219  33.642 -1995.972470 -2008.654426 -2020.508699 -1856.053650
52323    gdb_52324                   O=CCOC1CCCO1       4.61322    0.760820    0.724590   3.5117   72.55 -0.2548 -0.0252  0.2295  1578.7529  0.158238 -460.173342 -460.164165 -460.163221 -460.209345  31.830 -1817.418549 -1828.546166 -1839.215074 -1690.243810
52324    gdb_52325                   O=CCOC1CCOC1       4.39850    0.740390    0.711930   2.5086   72.73 -0.2524 -0.0314  0.2210  1597.2575  0.157591 -460.158157 -460.148817 -460.147873 -460.194596  32.020 -1807.889825 -1818.915158 -1829.584066 -1680.988679
52325    gdb_52326                 C1CCC(C1)CNC=O       4.14043    0.754090    0.693050   3.7262   83.76 -0.2484  0.0340  0.2824  1672.0089  0.196037 -404.395861 -404.386307 -404.385363 -404.432930  34.217 -2081.113518 -2094.670850 -2107.118746 -1934.755202
52326    gdb_52327                   O=CNCC1CCCO1       4.87886    0.771060    0.696750   4.1648   77.54 -0.2441  0.0367  0.2808  1609.3442  0.172316 -440.321963 -440.312829 -440.311884 -440.358157  32.417 -1898.408625 -1910.451778 -1921.713055 -1764.616176
52327    gdb_52328                   O=CNCC1CCOC1       3.98691    0.873900    0.809320   2.1020   75.71 -0.2525  0.0261  0.2786  1448.6574  0.172535 -440.314746 -440.305647 -440.304702 -440.350192  32.418 -1893.879893 -1905.945008 -1917.206285 -1759.618067
52328    gdb_52329                   O=CNCC1COCO1       4.85362    0.802490    0.733250   3.1139   70.00 -0.2505  0.0315  0.2820  1507.0081  0.148639 -476.242927 -476.234139 -476.233194 -476.278242  30.618 -1712.479591 -1722.962129 -1733.037413 -1591.250500
52329    gdb_52330                 C1COC(O1)CNC=O       3.18962    1.182960    1.005880   2.1612   68.23 -0.2420  0.0283  0.2702  1200.2648  0.148494 -476.243126 -476.234380 -476.233436 -476.277732  30.890 -1712.604465 -1723.113359 -1733.189271 -1590.930470
52330    gdb_52331                 C1CCC(C1)COC=O       4.19550    0.764220    0.683460   4.1880   79.89 -0.2753  0.0113  0.2866  1650.5931  0.183244 -424.267779 -424.258429 -424.257485 -424.304433  33.059 -2013.011849 -2025.808640 -2037.663540 -1873.130680
52331    gdb_52332                   O=COCC1CCCO1       3.98149    0.886050    0.762060   5.4237   72.88 -0.2649  0.0161  0.2809  1476.0508  0.159607 -460.190797 -460.181840 -460.180896 -460.226234  31.395 -1828.371718 -1839.637387 -1850.306295 -1700.841809
52332    gdb_52333                   O=COCC1CCOC1       4.16164    0.810370    0.743350   4.3011   72.88 -0.2640  0.0059  0.2698  1522.4059  0.159753 -460.186349 -460.177450 -460.176506 -460.221832  31.170 -1825.580558 -1836.882623 -1847.551531 -1698.079515
52333    gdb_52334                   O=COCC1COCO1       3.85379    0.948210    0.831180   4.5052   65.58 -0.2696  0.0124  0.2819  1349.5275  0.135803 -496.111790 -496.103239 -496.102294 -496.146490  29.586 -1642.460882 -1652.203587 -1661.685875 -1527.583437
52334    gdb_52335                 C1COC(O1)COC=O       2.71906    1.286730    1.119450   3.1242   64.86 -0.2637  0.0087  0.2724  1130.2461  0.135727 -496.115845 -496.107363 -496.106419 -496.150285  29.578 -1645.005431 -1654.791434 -1664.274350 -1529.964833
52335    gdb_52336                  C1COC1=NCCC=O       6.77199    0.589900    0.562050   5.1075   77.72 -0.2442 -0.0180  0.2263  1908.5663  0.145985 -439.085512 -439.076127 -439.075182 -439.122303  31.857 -1750.376115 -1760.484657 -1770.559942 -1630.329250
52336    gdb_52337                  C1CC1N=COCC=O      10.60657    0.481800    0.477290   2.5882   81.55 -0.2405 -0.0401  0.2004  2237.3936  0.144121 -439.064851 -439.055043 -439.054099 -439.102074  33.293 -1737.411151 -1747.254257 -1757.330169 -1617.635371
52337    gdb_52338                 C(C=O)NC=NCC#N       4.09048    0.749950    0.658160   2.8201   73.95 -0.2429 -0.0259  0.2170  1607.7592  0.122452 -434.080847 -434.071109 -434.070165 -434.117021  32.804 -1586.916295 -1595.025594 -1603.915514 -1479.493030
52338    gdb_52339                   C#CCN=COCC=O       3.18844    0.697870    0.608190   1.7155   74.51 -0.2555 -0.0444  0.2111  1762.8366  0.119618 -437.839419 -437.829395 -437.828451 -437.876954  33.687 -1596.293162 -1604.223621 -1613.113541 -1490.084126
52339    gdb_52340                 C(C=O)OC=NCC#N       3.79317    0.643010    0.578030   1.8584   70.38 -0.2692 -0.0495  0.2198  1809.3677  0.109293 -453.946451 -453.936745 -453.935801 -453.984299  31.648 -1514.852534 -1522.093361 -1530.390285 -1415.217283
52340    gdb_52341                 C(CN=CNC=O)C=O       5.38056    0.544230    0.517000   4.7734   77.89 -0.2479 -0.0292  0.2187  2027.7210  0.133480 -455.169304 -455.159425 -455.158481 -455.206200  32.913 -1654.352177 -1663.261550 -1672.744466 -1540.748576
52341    gdb_52342                 C(CN=COC=O)C=O       9.11755    0.442680    0.435480   2.4079   74.46 -0.2603 -0.0357  0.2245  2331.1971  0.120556 -475.043513 -475.033733 -475.032789 -475.080229  32.017 -1587.688131 -1595.771075 -1604.660995 -1480.709142
52342    gdb_52343                 C(C=O)N=COCC=O      11.09611    0.438680    0.434280   1.7235   72.58 -0.2513 -0.0479  0.2034  2345.2128  0.119051 -475.018436 -475.008234 -475.007289 -475.056834  32.683 -1571.952088 -1579.770223 -1588.659515 -1466.028569
52343    gdb_52344                   N=COCCC#CC#C      12.28429    0.436270    0.423530   2.6829   90.88 -0.2511 -0.0208  0.2302  2404.0760  0.121508 -400.689152 -400.679105 -400.678161 -400.726116  33.932 -1638.675120 -1646.591774 -1655.481694 -1532.363800
52344    gdb_52345                   N=COCCC#CC#N      12.51297    0.433560    0.421250   3.0677   83.51 -0.2808 -0.0489  0.2319  2370.2895  0.111270 -416.788769 -416.779091 -416.778147 -416.825715  31.682 -1552.581513 -1559.840537 -1568.137461 -1452.636272
52345    gdb_52346                   C#CC#CCCCC=O       7.44108    0.430490    0.413870   1.9961   93.15 -0.2470 -0.0320  0.2151  2461.7695  0.132262 -384.649131 -384.638956 -384.638012 -384.685878  34.953 -1762.165754 -1770.891266 -1780.374182 -1649.340891
52346    gdb_52347                 C(CC=O)CC#CC#N       7.51445    0.427850    0.411660   3.8702   85.60 -0.2659 -0.0498  0.2160  2428.2078  0.122142 -400.749199 -400.739421 -400.738477 -400.785828  32.635 -1676.355153 -1684.440606 -1693.330526 -1569.833618
52347    gdb_52348                   C#CC#CCNCC=O       3.16918    0.605840    0.518860   2.3736   87.47 -0.2466 -0.0328  0.2138  1992.9643  0.121055 -400.683245 -400.673280 -400.672336 -400.719923  34.206 -1634.968424 -1642.936534 -1651.826454 -1528.477637
52348    gdb_52349                 C(C=O)NCC#CC#N       8.24853    0.438330    0.420400   3.3001   81.90 -0.2652 -0.0567  0.2085  2362.8391  0.110599 -416.780659 -416.770984 -416.770040 -416.817104  31.981 -1547.492415 -1554.753321 -1563.050245 -1447.232792
52349    gdb_52350                   C#CC#CCOCC=O       8.74707    0.452130    0.432240   2.4516   85.55 -0.2535 -0.0346  0.2189  2332.6185  0.107617 -420.556763 -420.546711 -420.545767 -420.593632  33.429 -1567.870770 -1574.895733 -1583.192657 -1468.237401
52350    gdb_52351                 C(C=O)OCC#CC#N       8.65674    0.450730    0.430740   3.5786   77.96 -0.2737 -0.0605  0.2132  2295.8713  0.097416 -436.655208 -436.645534 -436.644590 -436.691940  31.204 -1481.041722 -1487.414703 -1495.118631 -1387.699758
52351    gdb_52352                   C#CC#CCCNC=O       6.62761    0.511740    0.495550   3.7227   89.21 -0.2430 -0.0150  0.2280  2106.9140  0.122215 -400.721831 -400.711944 -400.711000 -400.758080  34.173 -1659.181487 -1667.198542 -1676.088462 -1552.421498
52352    gdb_52353                 C(CNC=O)C#CC#N       6.66622    0.513850    0.496760   6.4494   81.88 -0.2715 -0.0420  0.2295  2058.2058  0.112114 -416.822192 -416.812738 -416.811794 -416.858075  31.850 -1573.554746 -1580.954332 -1589.251256 -1472.942463
52353    gdb_52354                   C#CC#CCCOC=O      11.72035    0.440840    0.436620   3.1649   85.97 -0.2560 -0.0263  0.2297  2318.2699  0.109517 -420.592371 -420.582716 -420.581772 -420.628585  32.779 -1590.215110 -1597.489194 -1605.786118 -1490.170723
52354    gdb_52355                 C(COC=O)C#CC#N      11.90720    0.437320    0.432820   1.2161   78.70 -0.2973 -0.0543  0.2430  2290.2640  0.099262 -436.691360 -436.682077 -436.681133 -436.727448  30.558 -1503.727427 -1510.345765 -1518.049693 -1409.981348
52355    gdb_52356                   N=COCCC#CC=O      14.30491    0.410530    0.401070   3.6791   80.79 -0.2723 -0.0676  0.2047  2509.6592  0.121183 -437.854671 -437.844303 -437.843358 -437.894030  32.787 -1605.863929 -1613.578525 -1622.467818 -1500.799470
52356    gdb_52357                 C(CC=O)CC#CC=O       8.90010    0.402030    0.390880   1.9282   82.70 -0.2617 -0.0644  0.1972  2575.4007  0.132098 -421.814794 -421.804346 -421.803402 -421.853454  33.717 -1729.444924 -1737.998500 -1747.481416 -1617.564462
52357    gdb_52358                 C(C=O)NCC#CC=O       9.90897    0.412020    0.399480   1.1188   79.32 -0.2591 -0.0681  0.1910  2505.0832  0.120608 -437.847294 -437.837007 -437.836062 -437.885137  33.055 -1601.234796 -1609.000219 -1617.889512 -1495.219033
52358    gdb_52359                 C(C=O)OCC#CC=O      10.40824    0.423960    0.409460   1.1966   75.45 -0.2696 -0.0706  0.1990  2433.2524  0.107492 -457.722637 -457.712385 -457.711441 -457.760582  32.257 -1535.282345 -1542.181179 -1550.478103 -1436.068152
52359    gdb_52360                 C(CNC=O)C#CC=O       6.61671    0.488780    0.473710   5.0294   79.09 -0.2660 -0.0614  0.2046  2175.5936  0.122070 -437.887697 -437.877551 -437.876607 -437.925761  32.933 -1626.588042 -1634.441944 -1643.331864 -1520.710958
52360    gdb_52361                 C(COC=O)C#CC=O      11.73585    0.416610    0.414860   2.0651   75.73 -0.2764 -0.0722  0.2042  2416.3131  0.109235 -457.757513 -457.747564 -457.746620 -457.795545  31.654 -1557.167349 -1564.256318 -1572.553242 -1458.007749
52361    gdb_52362               C(CNC(=N)C#N)C=O       5.79169    0.572870    0.529860   0.9052   74.78 -0.2627 -0.0501  0.2126  1925.7600  0.122692 -434.083904 -434.074018 -434.073074 -434.120817  32.991 -1588.834590 -1596.851018 -1605.740938 -1481.875054
52362    gdb_52363                 N=C(OCCC=O)C#C       5.82842    0.597270    0.551130   3.3071   75.79 -0.2590 -0.0358  0.2232  1881.1088  0.120820 -437.857915 -437.848136 -437.847192 -437.894323  33.277 -1607.899569 -1615.983767 -1624.873687 -1500.983330
52363    gdb_52364                 N=C(OCCC=O)C#N       5.89191    0.594090    0.549190   1.8111   70.40 -0.2695 -0.0628  0.2067  1855.9836  0.110296 -453.958063 -453.948593 -453.947648 -453.994381  31.391 -1522.139169 -1529.528087 -1537.824384 -1421.543828
52364    gdb_52365                 N=COCCC(=O)C#C       6.19538    0.579830    0.533700   1.7222   75.79 -0.2655 -0.0680  0.1975  1937.2006  0.120610 -437.855513 -437.845421 -437.844477 -437.893035  33.496 -1606.392292 -1614.280080 -1623.170000 -1500.175099
52365    gdb_52366                 N=COCCC(=O)C#N       6.21596    0.576500    0.531020   2.8715   70.41 -0.2776 -0.0980  0.1797  1913.6000  0.109930 -453.954093 -453.944310 -453.943366 -453.991301  31.719 -1519.647958 -1526.840466 -1535.137390 -1419.611101
52366    gdb_52367                 C#CC(=O)CCCC=O       6.00386    0.544000    0.509350   3.9577   77.63 -0.2527 -0.0639  0.1887  2024.0050  0.131355 -421.815608 -421.805383 -421.804439 -421.852846  34.448 -1729.955717 -1738.649226 -1748.132142 -1617.182937
52367    gdb_52368               C(CC=O)CC(=O)C#N       6.01587    0.540930    0.506850   1.9587   72.20 -0.2633 -0.0937  0.1697  1999.7776  0.120765 -437.915020 -437.905102 -437.904158 -437.952056  32.653 -1643.733470 -1651.730445 -1660.620365 -1537.211307
52368    gdb_52369                 C#CC(=O)NCCC=O       5.88115    0.619630    0.595050   3.7163   75.39 -0.2527 -0.0374  0.2153  1781.1823  0.121115 -437.883326 -437.873325 -437.872381 -437.920263  33.794 -1623.845200 -1631.790091 -1640.680011 -1517.260914
52369    gdb_52370                 C#CC(=O)OCCC=O       5.95940    0.596820    0.551890   2.6313   71.18 -0.2646 -0.0504  0.2142  1860.5054  0.108502 -457.757487 -457.747767 -457.746823 -457.794146  32.323 -1557.151033 -1564.383702 -1572.680626 -1457.129864
52370    gdb_52371               C(COC(=O)C#N)C=O       5.94922    0.594520    0.550120   2.2697   65.88 -0.2763 -0.0787  0.1976  1835.6611  0.097935 -473.855599 -473.846173 -473.845229 -473.892212  30.515 -1470.113025 -1476.641001 -1484.344929 -1376.440364
52371    gdb_52372                 C#CC(=O)CNCC=O       5.30583    0.630620    0.607680   4.6652   74.27 -0.2439 -0.0700  0.1739  1760.1275  0.120211 -437.851681 -437.841681 -437.840736 -437.888497  33.746 -1603.987678 -1611.933197 -1620.822489 -1497.327463
52372    gdb_52373               C(C=O)NCC(=O)C#N       5.45185    0.624050    0.598830   2.4799   68.88 -0.2599 -0.0991  0.1608  1745.8034  0.109472 -453.950140 -453.940405 -453.939460 -453.986821  32.065 -1517.167415 -1524.390043 -1532.686340 -1416.799860
52373    gdb_52374                 C#CC(=O)COCC=O       6.66408    0.585090    0.541500   4.4225   70.85 -0.2618 -0.0675  0.1943  1883.8360  0.106887 -457.723353 -457.713312 -457.712368 -457.760425  32.907 -1535.731641 -1542.762879 -1551.059803 -1435.969633
52374    gdb_52375               C(C=O)OCC(=O)C#N       6.69152    0.581940    0.538990   1.8648   65.65 -0.2735 -0.0977  0.1758  1859.5631  0.096156 -473.821803 -473.812035 -473.811091 -473.858736  31.207 -1448.905731 -1455.219099 -1462.923027 -1355.433873
52375    gdb_52376                 C#CC(=O)CCNC=O       3.49489    0.753740    0.672690   3.6750   73.47 -0.2571 -0.0601  0.1971  1615.2137  0.121380 -437.887938 -437.878028 -437.877083 -437.924493  33.685 -1626.739271 -1634.741266 -1643.630559 -1519.915277
52376    gdb_52377               C(CNC=O)C(=O)C#N       3.51138    0.756270    0.678180   5.3357   68.24 -0.2696 -0.0889  0.1807  1579.1566  0.110771 -453.987567 -453.977990 -453.977045 -454.023776  31.876 -1540.653194 -1547.974969 -1556.271266 -1439.989455
52377    gdb_52378                 C#CC(=O)CCOC=O       5.12638    0.601670    0.555490   3.6282   70.90 -0.2806 -0.0734  0.2071  1849.7868  0.108583 -457.758528 -457.748806 -457.747862 -457.795385  32.363 -1557.804270 -1565.035684 -1573.332608 -1457.907347
52378    gdb_52379               C(COC=O)C(=O)C#N       5.21352    0.595760    0.550580   1.3299   65.62 -0.2952 -0.1036  0.1916  1832.1171  0.097871 -473.856491 -473.847049 -473.846105 -473.893211  30.615 -1470.672763 -1477.190699 -1484.894627 -1377.067245
52379    gdb_52380               C(CNC(=N)C=O)C=O       7.23387    0.531630    0.503010   2.3996   74.05 -0.2498 -0.0763  0.1735  2035.0953  0.133306 -455.158252 -455.148185 -455.147241 -455.195427  33.607 -1647.416948 -1656.208349 -1665.691265 -1533.988421
52380    gdb_52381                 N=C(OCCC=O)C=O       7.27291    0.552290    0.521920   1.6135   69.25 -0.2647 -0.0841  0.1806  1959.5462  0.121002 -475.036374 -475.026678 -475.025733 -475.072965  32.092 -1583.208345 -1591.343999 -1600.233291 -1476.150917
52381    gdb_52382                 N=COCCC(=O)C=O       4.80497    0.603630    0.539810   2.6751   69.39 -0.2635 -0.1060  0.1576  1907.2596  0.120517 -475.030763 -475.020709 -475.019765 -475.068659  32.509 -1579.687392 -1587.598398 -1596.488318 -1473.448863
52382    gdb_52383               C(CC=O)CC(=O)C=O       4.74178    0.562330    0.513540   1.9942   71.13 -0.2530 -0.1026  0.1504  1997.8560  0.131342 -458.991203 -458.981027 -458.980083 -459.028873  33.432 -1703.467307 -1712.190937 -1721.673853 -1590.709587
52383    gdb_52384               C(CNC(=O)C=O)C=O       4.65486    0.640560    0.592910   1.4493   68.91 -0.2571 -0.0859  0.1713  1767.7916  0.121571 -475.063848 -475.054050 -475.053106 -475.101340  32.355 -1600.448527 -1608.520175 -1617.410095 -1493.956484
52384    gdb_52385               C(COC(=O)C=O)C=O       4.59983    0.625940    0.560900   1.4273   64.79 -0.2664 -0.0935  0.1729  1823.6758  0.108434 -494.931990 -494.922239 -494.921295 -494.969266  31.369 -1529.977384 -1537.189972 -1545.486896 -1430.087363
52385    gdb_52386               C(C=O)NCC(=O)C=O       4.61395    0.638840    0.604110   2.3629   67.37 -0.2429 -0.1085  0.1344  1755.6929  0.120092 -475.025727 -475.015753 -475.014809 -475.062930  32.792 -1576.527256 -1584.488463 -1593.378383 -1469.853864
52386    gdb_52387               C(C=O)OCC(=O)C=O       3.69102    0.865860    0.742500   2.3852   63.85 -0.2465 -0.1131  0.1334  1442.0437  0.107491 -494.899039 -494.889433 -494.888489 -494.935410  31.818 -1509.300335 -1516.603912 -1524.900836 -1408.842419
52387    gdb_52388               C(CNC=O)C(=O)C=O       3.08655    0.781750    0.695990   3.6546   67.24 -0.2520 -0.0981  0.1539  1578.3030  0.121329 -475.063544 -475.053680 -475.052736 -475.100453  32.677 -1600.257764 -1608.287997 -1617.177917 -1493.399884
52388    gdb_52389               C(COC=O)C(=O)C=O       6.73606    0.544790    0.518940   1.2219   64.81 -0.2653 -0.1093  0.1560  1951.5078  0.108144 -494.926330 -494.916541 -494.915597 -494.963768  31.506 -1526.425683 -1533.614426 -1541.911350 -1426.637319
52389    gdb_52390                   N=COCCC1CCO1       6.28407    0.577770    0.554410   3.3096   79.07 -0.2533  0.0263  0.2797  1982.5064  0.170132 -440.260024 -440.250216 -440.249272 -440.297340  33.323 -1859.541345 -1871.161557 -1882.423461 -1726.452962
52390    gdb_52391                   N=COCCC1COC1       6.95237    0.539970    0.522270   3.0301   78.53 -0.2512  0.0187  0.2699  2061.7401  0.170093 -440.253368 -440.243479 -440.242535 -440.290906  33.239 -1855.364645 -1866.934029 -1878.195933 -1722.415569
52391    gdb_52392                 C1CC(C1)CCCC=O       6.10198    0.516240    0.495480   2.8436   88.10 -0.2470 -0.0185  0.2286  2213.2919  0.204655 -388.296006 -388.285890 -388.284946 -388.332862  35.980 -2167.057778 -2181.151631 -2194.192523 -2014.188428
52392    gdb_52393                   O=CCCCC1CCO1       6.12130    0.542720    0.520630   3.7380   80.91 -0.2451 -0.0180  0.2271  2083.8268  0.180888 -424.219873 -424.209931 -424.208986 -424.256896  34.253 -1982.950403 -1995.375709 -2007.229981 -1843.300785
52393    gdb_52394                 C1C(CO1)CCCC=O       6.34601    0.516660    0.498740   1.0168   80.23 -0.2487 -0.0238  0.2249  2139.1082  0.180841 -424.213521 -424.203497 -424.202552 -424.251080  34.146 -1978.964466 -1991.338316 -2003.192588 -1839.651193
52394    gdb_52395                 C1CC(C1)OCCC=O       6.35838    0.556600    0.534450   2.8474   81.43 -0.2534 -0.0251  0.2282  2052.1955  0.180576 -424.216103 -424.206239 -424.205295 -424.252850  34.457 -1980.584694 -1993.058945 -2004.913845 -1840.761883
52395    gdb_52396                 C1C(CO1)OCCC=O       7.03940    0.549910    0.530600   1.1413   73.82 -0.2544 -0.0310  0.2233  1999.6588  0.156628 -460.131243 -460.121494 -460.120550 -460.168359  32.685 -1791.001047 -1801.769729 -1812.438637 -1664.524726
52396    gdb_52397                 C1CC(C1)COCC=O       6.33507    0.561310    0.533080   2.9308   80.94 -0.2556 -0.0266  0.2290  2047.4424  0.180190 -424.210990 -424.200979 -424.200035 -424.248066  34.533 -1977.376240 -1989.758248 -2001.613148 -1837.759880
52397    gdb_52398                   O=CCOCC1CCO1       3.90443    0.709450    0.666860   3.3311   73.08 -0.2461 -0.0301  0.2159  1701.2676  0.156670 -460.130904 -460.121318 -460.120374 -460.167985  32.710 -1790.788322 -1801.659288 -1812.328196 -1664.290037
52398    gdb_52399                 C1C(CO1)COCC=O       6.30416    0.572190    0.549010   2.0572   73.20 -0.2517 -0.0319  0.2197  1945.9817  0.156571 -460.128230 -460.118418 -460.117473 -460.165469  32.626 -1789.110363 -1799.839512 -1810.507792 -1662.711225
52399    gdb_52400                 C1CC(C1)CCNC=O       5.16310    0.590150    0.576580   3.6490   84.76 -0.2487  0.0349  0.2835  1969.7329  0.194747 -404.368264 -404.358449 -404.357504 -404.405140  35.078 -2063.796152 -2077.189704 -2089.636973 -1917.316726
52400    gdb_52401                   O=CNCCC1CCO1       4.92924    0.669420    0.626960   3.0926   76.90 -0.2462  0.0321  0.2783  1773.9949  0.170889 -440.292413 -440.282734 -440.281790 -440.329199  33.465 -1879.865734 -1891.566895 -1902.828799 -1746.444771
52401    gdb_52402                 C1C(CO1)CCNC=O       5.25301    0.606420    0.584250   2.4833   76.74 -0.2483  0.0282  0.2765  1874.6343  0.170974 -440.285750 -440.276044 -440.275099 -440.323267  33.247 -1875.684642 -1887.368859 -1898.630136 -1742.722387
52402    gdb_52403                 C1CC(C1)CCOC=O       5.43955    0.568060    0.553960   4.3145   81.07 -0.2758  0.0105  0.2864  2003.2087  0.181881 -424.240124 -424.230478 -424.229534 -424.276651  33.949 -1995.658088 -2008.269136 -2020.124036 -1855.697225
52403    gdb_52404                   O=COCCC1CCO1       5.13631    0.607680    0.591020   4.7133   73.85 -0.2583  0.0112  0.2695  1864.4173  0.158098 -460.163877 -460.154398 -460.153454 -460.200686  32.221 -1811.479176 -1822.417285 -1833.086193 -1684.810209
52404    gdb_52405                 C1C(CO1)CCOC=O       5.26564    0.575140    0.563160   3.0362   73.35 -0.2560  0.0043  0.2603  1922.0366  0.158082 -460.156813 -460.147306 -460.146362 -460.193688  32.109 -1807.046452 -1817.966992 -1828.635900 -1680.418901
52405    gdb_52406                   N=COCCCC1CO1       8.07298    0.469920    0.459980   4.4420   79.62 -0.2609  0.0228  0.2836  2319.8652  0.169174 -440.256133 -440.245956 -440.245012 -440.293912  34.368 -1857.099708 -1868.488369 -1879.750273 -1724.301861
52406    gdb_52407                   N=COCCOC1CC1       2.47119    0.998640    0.792050   3.5271   77.66 -0.2534  0.0320  0.2854  1488.5114  0.169445 -440.251578 -440.241864 -440.240920 -440.288141  34.322 -1854.241404 -1865.920602 -1877.182506 -1720.680506
52407    gdb_52408                   C1CC1CCCCC=O       7.79486    0.436540    0.430200   2.8249   88.37 -0.2472 -0.0186  0.2286  2514.8926  0.203915 -388.293578 -388.283038 -388.282094 -388.331134  37.049 -2165.534187 -2179.361975 -2192.402867 -2013.104093
52408    gdb_52409                   O=CCCCCC1CO1       8.15339    0.441720    0.435550   2.7169   81.37 -0.2493 -0.0204  0.2289  2426.8827  0.179958 -424.216364 -424.206054 -424.205110 -424.253912  35.299 -1980.748474 -1992.942856 -2004.797756 -1841.428298
52409    gdb_52410                   C1CN1CCCCC=O       7.43184    0.452660    0.446520   2.5229   85.32 -0.2366 -0.0199  0.2167  2412.6431  0.192256 -404.327105 -404.316787 -404.315843 -404.364332  35.937 -2037.968509 -2051.046424 -2063.494321 -1891.709339
52410    gdb_52411                   C1CC1OCCCC=O       7.24322    0.474000    0.469310   2.9342   81.75 -0.2510 -0.0216  0.2293  2312.7143  0.179672 -424.210293 -424.200012 -424.199068 -424.247654  35.567 -1976.938867 -1989.151447 -2001.006347 -1837.501347
52411    gdb_52412                   C1CC1COCCC=O       8.13719    0.477300    0.468850   2.9522   81.96 -0.2529 -0.0247  0.2282  2306.7124  0.179879 -424.209720 -424.199399 -424.198455 -424.247349  35.369 -1976.579304 -1988.766784 -2000.621684 -1837.309956
52412    gdb_52413                   O=CCCOCC1CN1       8.35202    0.480170    0.471930   3.1061   78.54 -0.2510 -0.0279  0.2231  2261.2568  0.168639 -440.248756 -440.238589 -440.237645 -440.286346  34.373 -1852.470574 -1863.865510 -1875.127414 -1719.554128
52413    gdb_52414                   O=CCCOCC1CO1       8.83974    0.474260    0.467380   3.0812   74.96 -0.2557 -0.0274  0.2284  2256.7936  0.155827 -460.130105 -460.120033 -460.119088 -460.167581  33.649 -1790.286942 -1800.852939 -1811.521219 -1664.036524
52414    gdb_52415                   C1CC1CCOCC=O       8.38199    0.466090    0.458100   3.0142   81.07 -0.2556 -0.0266  0.2290  2350.0747  0.179533 -424.208476 -424.198072 -424.197128 -424.246062  35.582 -1975.798683 -1987.934079 -1999.788979 -1836.502352
52415    gdb_52416                   O=CCOCCC1CO1       8.85548    0.470680    0.462610   3.1290   74.13 -0.2579 -0.0286  0.2293  2270.2255  0.155598 -460.130680 -460.120522 -460.119578 -460.168217  33.823 -1790.647760 -1801.159790 -1811.828699 -1664.435620
52416    gdb_52417                   C1CN1CCOCC=O       5.58400    0.541810    0.530790   2.9024   77.56 -0.2409 -0.0309  0.2100  2070.6874  0.168171 -440.239921 -440.229947 -440.229003 -440.276871  34.387 -1846.926532 -1858.442577 -1869.704481 -1713.608480
52417    gdb_52418                   C1CC1CCCNC=O       5.72235    0.512250    0.497160   3.6420   84.94 -0.2490  0.0344  0.2834  2218.8159  0.193989 -404.365950 -404.355719 -404.354775 -404.403549  36.146 -2062.344097 -2075.476605 -2087.924501 -1916.318360
52418    gdb_52419                   O=CNCCCC1CO1       5.88170    0.521210    0.508010   2.4166   77.90 -0.2512  0.0318  0.2830  2124.5701  0.170189 -440.288782 -440.278831 -440.277887 -440.326265  34.335 -1877.587249 -1889.117727 -1900.379631 -1744.603659
52419    gdb_52420                   C1CN1CCCNC=O       4.69860    0.559860    0.536020   2.7189   81.70 -0.2363  0.0330  0.2693  2062.8254  0.182356 -420.399395 -420.389393 -420.388449 -420.436670  35.023 -1934.726964 -1947.113991 -1958.968891 -1794.875288
52420    gdb_52421                   C1CC1OCCNC=O       6.25475    0.593690    0.567400   3.9167   78.57 -0.2482  0.0349  0.2831  1936.8700  0.170007 -440.285342 -440.275557 -440.274613 -440.322079  34.399 -1875.428618 -1887.063263 -1898.325167 -1741.976907
52421    gdb_52422                   C1CC1CCCOC=O       5.53563    0.502700    0.480720   4.2238   81.27 -0.2759  0.0102  0.2861  2244.2148  0.181223 -424.237604 -424.227590 -424.226646 -424.274651  34.977 -1994.076765 -2006.456890 -2018.311790 -1854.442207
52422    gdb_52423                   O=COCCCC1CO1       5.50675    0.514310    0.490110   5.0603   74.38 -0.2750  0.0084  0.2835  2152.8075  0.157256 -460.159896 -460.150124 -460.149179 -460.196872  33.226 -1808.981063 -1819.735312 -1830.403592 -1682.416890
52423    gdb_52424                   C1CN1CCCOC=O       6.94048    0.495590    0.488290   4.5980   78.57 -0.2434  0.0091  0.2525  2203.7177  0.169403 -440.270580 -440.260705 -440.259761 -440.307751  33.913 -1866.165330 -1877.743499 -1889.005403 -1732.985958
52424    gdb_52425                   C1CC1OCCOC=O       2.51057    0.986250    0.786920   4.3914   73.23 -0.2618  0.0140  0.2758  1474.1365  0.157242 -460.155459 -460.145946 -460.145002 -460.191692  33.317 -1806.196805 -1817.113579 -1827.782487 -1679.166393
52425    gdb_52426                    N=COCCCCC#N      12.75009    0.412620    0.403690   2.2218   80.33 -0.2695  0.0144  0.2839  2528.1140  0.158022 -419.222367 -419.211891 -419.210947 -419.260545  34.624 -1823.982920 -1834.295403 -1844.964311 -1698.068847
52426    gdb_52427                    N=COCCNCC#N       3.20134    0.628550    0.543830   5.5189   76.67 -0.2544  0.0108  0.2652  1947.9931  0.146938 -435.256692 -435.246622 -435.245678 -435.294066  33.663 -1696.917995 -1706.596067 -1716.671979 -1576.876779
52427    gdb_52428                    N=COCCOCC#C       2.44294    0.868980    0.673010   3.6532   76.90 -0.2559  0.0213  0.2772  1632.1023  0.144432 -439.025882 -439.015690 -439.014745 -439.062881  34.839 -1712.957753 -1722.559896 -1732.635180 -1593.041411
52428    gdb_52429                    N=COCCOCC#N       2.52772    0.869230    0.755610   5.9954   71.48 -0.2641  0.0006  0.2647  1523.4363  0.134369 -455.131461 -455.121715 -455.120771 -455.168207  32.750 -1630.605354 -1639.598186 -1649.081102 -1516.907626
52429    gdb_52430                    C#CCCCCCC=O       9.21401    0.399720    0.391430   2.2477   87.31 -0.2502 -0.0217  0.2285  2651.4643  0.179016 -387.073932 -387.062993 -387.062049 -387.111777  37.675 -2028.046965 -2039.847271 -2051.702171 -1889.169183
52430    gdb_52431                  C(CCC=O)CCC#N       9.41416    0.397380    0.389600   2.8526   82.16 -0.2570 -0.0281  0.2289  2615.9727  0.168764 -403.182404 -403.171825 -403.170881 -403.220158  35.566 -1947.509950 -1958.646979 -1969.908883 -1814.952438
52431    gdb_52432                  C(CC=O)CNCC#N       9.14803    0.416140    0.406270   2.9056   79.16 -0.2565 -0.0295  0.2270  2503.9823  0.157403 -419.214691 -419.204231 -419.203286 -419.252383  34.804 -1819.166161 -1829.488684 -1840.156965 -1692.947118
52432    gdb_52433                    C#CCOCCCC=O       8.82165    0.432820    0.420810   2.8114   80.90 -0.2538 -0.0238  0.2300  2455.6550  0.154724 -422.984920 -422.974185 -422.973241 -423.022793  36.008 -1835.857901 -1846.008486 -1856.677394 -1710.112627
52433    gdb_52434                  C(CC=O)COCC#N       8.90756    0.431050    0.419370   3.7526   75.81 -0.2609 -0.0309  0.2300  2420.7775  0.144482 -439.090239 -439.079866 -439.078922 -439.127972  33.958 -1753.342350 -1762.830913 -1772.906825 -1633.886599
52434    gdb_52435                    C#CCCOCCC=O      11.54646    0.427850    0.420640   2.2370   80.55 -0.2567 -0.0285  0.2282  2459.4982  0.154953 -422.990338 -422.979615 -422.978670 -423.028229  35.991 -1839.257744 -1849.415860 -1860.084141 -1713.523766
52435    gdb_52436                  C(COCCC#N)C=O      11.82712    0.425400    0.418690   1.9793   75.54 -0.2639 -0.0355  0.2284  2425.1923  0.144707 -439.097702 -439.087338 -439.086394 -439.135423  33.931 -1758.025449 -1767.519661 -1777.595573 -1638.562168
52436    gdb_52437                    C#CCCCOCC=O      10.26577    0.426310    0.413520   2.3901   79.97 -0.2587 -0.0297  0.2290  2485.6213  0.154529 -422.987985 -422.977165 -422.976220 -423.025890  36.230 -1837.781216 -1847.878463 -1858.546744 -1712.056023
52437    gdb_52438                  C(CC#N)COCC=O      10.49590    0.423990    0.411700   2.9651   74.96 -0.2658 -0.0363  0.2295  2450.4399  0.144347 -439.095778 -439.085338 -439.084394 -439.133497  34.104 -1756.818122 -1766.264643 -1776.340555 -1637.353586
52438    gdb_52439                    C#CCCCCNC=O       5.90193    0.475330    0.463570   3.6041   83.64 -0.2520  0.0303  0.2824  2298.3401  0.168973 -403.146338 -403.135671 -403.134726 -403.184695  36.811 -1924.878210 -1935.960019 -1947.221295 -1792.699087
52439    gdb_52440                  C(CCNC=O)CC#N       5.50720    0.500770    0.482760   5.4516   78.03 -0.2594  0.0210  0.2804  2171.3042  0.158799 -419.254876 -419.244596 -419.243652 -419.292296  34.771 -1844.382610 -1854.818085 -1865.486993 -1717.992885
52440    gdb_52441                  C(CNC=O)NCC#N       5.70122    0.517970    0.501610   5.0679   75.02 -0.2530  0.0176  0.2706  2089.7964  0.147445 -435.287173 -435.277016 -435.276072 -435.324531  33.996 -1716.045097 -1725.668575 -1735.744487 -1595.993840
52441    gdb_52442                    C#CCOCCNC=O       4.72724    0.590820    0.547550   3.5663   77.22 -0.2505  0.0207  0.2712  1944.8778  0.145118 -439.059993 -439.049782 -439.048838 -439.097349  34.830 -1734.362712 -1743.952933 -1754.028845 -1614.670391
52442    gdb_52443                  C(COCC#N)NC=O       4.75500    0.589820    0.551360   2.0944   72.10 -0.2594 -0.0013  0.2581  1904.3392  0.134772 -455.164947 -455.155083 -455.154139 -455.202157  32.836 -1651.618121 -1660.536906 -1670.019822 -1538.211557
52443    gdb_52444                    C#CCCCCOC=O       9.28815    0.429430    0.424210   3.4874   80.40 -0.2689  0.0066  0.2754  2439.9184  0.156169 -423.017785 -423.007317 -423.006373 -423.055334  35.631 -1856.480984 -1866.799114 -1877.468022 -1730.532398
52444    gdb_52445                  C(CCOC=O)CC#N       9.53662    0.425930    0.421020   0.3771   75.34 -0.2873 -0.0008  0.2866  2410.3684  0.145971 -439.125522 -439.115427 -439.114483 -439.162917  33.518 -1775.482750 -1785.145761 -1795.221673 -1655.814901
52445    gdb_52446                  C(COC=O)NCC#N       2.87825    0.670870    0.563100   5.7580   71.70 -0.2623 -0.0044  0.2579  1855.2015  0.134779 -455.159092 -455.149267 -455.148323 -455.196107  32.654 -1647.944056 -1656.887314 -1666.370230 -1534.415127
52446    gdb_52447                    C#CCOCCOC=O       2.42803    0.875510    0.674170   4.5326   72.42 -0.2702  0.0118  0.2820  1606.3385  0.132216 -458.929430 -458.919435 -458.918491 -458.966210  33.823 -1664.704193 -1673.541403 -1683.024319 -1551.387991
52447    gdb_52448                  C(COC=O)OCC#N       2.48242    0.854410    0.667020   6.2291   67.59 -0.2813 -0.0046  0.2767  1593.2962  0.121896 -475.033687 -475.024047 -475.023103 -475.070332  31.797 -1581.522228 -1589.693023 -1598.582943 -1474.498685
52448    gdb_52449                    N=COCCCCC=O      12.06841    0.391960    0.387370   2.8613   80.66 -0.2556 -0.0266  0.2290  2661.6680  0.168078 -440.291299 -440.280445 -440.279501 -440.330126  35.548 -1879.166689 -1890.130527 -1901.392431 -1747.026472
52449    gdb_52450                    N=COCCCNC=O       6.44132    0.464950    0.454670   3.0194   77.21 -0.2579  0.0187  0.2765  2321.3661  0.158090 -456.363206 -456.352666 -456.351721 -456.402154  34.649 -1775.684808 -1785.956502 -1796.624783 -1649.997892
52450    gdb_52451                    N=COCCCOC=N      14.16231    0.411720    0.403110   5.8908   78.96 -0.2661  0.0158  0.2819  2564.2934  0.157070 -456.330135 -456.319274 -456.318330 -456.370938  34.668 -1754.932457 -1765.002722 -1775.671630 -1630.409572
52451    gdb_52452                    N=COCCCOC=O       8.82224    0.432850    0.422730   5.4220   73.88 -0.2722  0.0016  0.2738  2427.2991  0.145127 -476.233391 -476.222984 -476.222040 -476.272159  33.538 -1706.495665 -1715.962266 -1726.038178 -1587.433363
52452    gdb_52453                    N=COCCOCC=O       2.64118    0.768190    0.618760   3.5174   71.88 -0.2622 -0.0357  0.2265  1731.2362  0.144027 -476.206237 -476.195934 -476.194990 -476.244181  33.865 -1689.456286 -1698.988148 -1709.064060 -1569.876916
52453    gdb_52454                  C(CCC=O)CCC=O       9.18849    0.377500    0.374190   2.6794   82.58 -0.2511 -0.0262  0.2249  2751.7307  0.178719 -424.251383 -424.240366 -424.239422 -424.290293  36.515 -2002.723211 -2014.473945 -2026.328845 -1864.257703
52454    gdb_52455                  C(CCNC=O)CC=O       5.80451    0.465150    0.449810   3.2290   78.55 -0.2497 -0.0227  0.2270  2328.0267  0.168897 -440.323854 -440.313173 -440.312229 -440.362609  35.639 -1899.595245 -1910.667641 -1921.929545 -1767.409846
52455    gdb_52456                  C(CCOC=O)CC=O       8.11971    0.410240    0.405230   2.4097   75.64 -0.2590 -0.0305  0.2286  2525.4337  0.156057 -460.194754 -460.184268 -460.183324 -460.233084  34.430 -1830.854771 -1841.160979 -1851.829887 -1705.140246
52456    gdb_52457                  C(CC=O)COCC=O      10.97983    0.399990    0.393290   1.7114   75.36 -0.2572 -0.0328  0.2244  2587.8255  0.154383 -460.165680 -460.154832 -460.153887 -460.204403  35.034 -1812.610575 -1822.689624 -1833.357905 -1687.142660
52457    gdb_52458                  C(COCCC=O)C=O      11.84365    0.402970    0.399970   0.5736   75.93 -0.2581 -0.0335  0.2247  2559.9752  0.154759 -460.166238 -460.155488 -460.154544 -460.204851  34.835 -1812.960725 -1823.101270 -1833.770178 -1687.423784
52458    gdb_52459                  C(COCC=O)NC=O       5.51244    0.530230    0.504480   1.3102   71.89 -0.2565 -0.0382  0.2183  2072.5495  0.144637 -476.240064 -476.229698 -476.228754 -476.278450  33.927 -1710.683033 -1720.175361 -1730.251273 -1591.381022
52459    gdb_52460                  C(COC=O)OCC=O       2.64095    0.771240    0.619620   4.7333   67.33 -0.2667 -0.0373  0.2295  1704.7899  0.131842 -496.109751 -496.099650 -496.098705 -496.147403  32.859 -1641.181391 -1649.951457 -1659.433745 -1528.156352
52460    gdb_52461                  C(CNC=O)CNC=O       4.51607    0.572280    0.541830   0.4060   74.64 -0.2504  0.0238  0.2742  1978.5447  0.158921 -456.396422 -456.386032 -456.385088 -456.435313  34.774 -1796.528147 -1806.893968 -1817.562876 -1670.805463
52461    gdb_52462                  C(CNC=O)COC=O       4.16859    0.536990    0.502840   4.6194   71.62 -0.2616  0.0053  0.2669  2084.4431  0.146043 -476.266777 -476.256576 -476.255632 -476.305928  33.576 -1727.445681 -1737.041548 -1747.117460 -1608.623714
52462    gdb_52463                  C(COC=O)COC=O       6.95102    0.450590    0.440380   4.2855   68.96 -0.2887 -0.0041  0.2846  2310.0811  0.133125 -496.136478 -496.126458 -496.125513 -496.174546  32.421 -1657.952824 -1666.773718 -1676.256007 -1545.188829
52463    gdb_52464                  CC#CC#CC#CC#C     159.87117    0.379330    0.379330   1.9087  143.53 -0.2266 -0.0676  0.1589  2708.1537  0.085798 -345.074477 -345.064771 -345.063827 -345.108868  33.347 -1538.926289 -1544.392520 -1551.503452 -1451.620962
52464    gdb_52465                  CC#CC#CC#CC#N     159.65510    0.377100    0.377100   7.3662  130.86 -0.2540 -0.0911  0.1628  2674.1664  0.076809 -361.170924 -361.161882 -361.160938 -361.205111  29.965 -1450.843479 -1455.837195 -1462.355131 -1369.787514
52465    gdb_52466                  CC#CC#CC#CC=O      36.16393    0.370420    0.367510   5.4511  124.01 -0.2455 -0.0946  0.1508  2772.6080  0.086502 -382.236313 -382.226517 -382.225573 -382.274390  31.278 -1503.803983 -1509.213111 -1516.324043 -1418.555631
52466    gdb_52467                CC#CC#CC(=O)C#C       5.05539    0.556320    0.502740   4.6453  101.72 -0.2535 -0.0912  0.1622  2076.6396  0.085547 -382.220338 -382.210572 -382.209628 -382.258772  32.310 -1493.779527 -1499.207480 -1506.318412 -1408.755195
52467    gdb_52468                CC#CC#CC(=O)C#N       5.13509    0.555080    0.502500   6.7130   96.49 -0.2751 -0.1169  0.1582  2048.3261  0.074927 -398.319528 -398.310077 -398.309132 -398.357422  30.477 -1407.417973 -1412.154411 -1418.671720 -1328.432160
52468    gdb_52469                CC#CC#CC(=O)C=O       4.46641    0.582280    0.516790   3.8694   93.78 -0.2599 -0.1108  0.1492  2018.6433  0.085406 -419.396451 -419.386673 -419.385729 -419.434570  31.387 -1467.616167 -1473.035962 -1480.146894 -1382.138146
52469    gdb_52470                CC#CC#CC(C)(C)C       4.38469    0.543920    0.543920   0.0412  108.42 -0.2248  0.0035  0.2283  2197.1626  0.178702 -349.930925 -349.919454 -349.918510 -349.969839  40.330 -2074.984638 -2086.451737 -2098.306637 -1937.033687
52470    gdb_52471                CC#CC#CC(C)(C)O       4.62648    0.543050    0.540870   1.3431  100.69 -0.2281 -0.0061  0.2220  2153.3342  0.154852 -385.853296 -385.842069 -385.841125 -385.891225  39.198 -1889.938509 -1899.780987 -1910.449895 -1764.484399
52471    gdb_52472                 CC#CC#CC(C)C#C       4.33452    0.553190    0.503510   0.7834  103.17 -0.2316 -0.0069  0.2247  2176.0556  0.132151 -347.480194 -347.469487 -347.468542 -347.518923  36.692 -1792.832119 -1801.224424 -1810.706712 -1681.507002
52472    gdb_52473                 CC#CC#CC(C)C#N       4.44275    0.550760    0.502730   4.3609   97.76 -0.2458 -0.0229  0.2229  2148.7234  0.121831 -363.587051 -363.576690 -363.575746 -363.626159  34.644 -1711.281676 -1719.001920 -1727.891840 -1606.571760
52473    gdb_52474                 CC#CC#CC(N)C#N       4.49218    0.552480    0.503980   3.3039   94.40 -0.2488 -0.0301  0.2188  2118.2069  0.110959 -379.626386 -379.616162 -379.615218 -379.664852  34.147 -1587.360572 -1594.277603 -1602.574527 -1488.625168
52474    gdb_52475                 CC#CC#CC(O)C#C       4.44480    0.553360    0.504240   2.2573   95.95 -0.2389 -0.0238  0.2151  2122.1388  0.108613 -383.398884 -383.388466 -383.387522 -383.437816  35.312 -1605.476129 -1612.272051 -1620.568975 -1507.393335
52475    gdb_52476                 CC#CC#CC(O)C#N       4.55023    0.551440    0.503710   4.7017   90.74 -0.2556 -0.0422  0.2134  2094.4532  0.098173 -399.503678 -399.493608 -399.492664 -399.542632  33.329 -1522.631136 -1528.756251 -1536.460179 -1430.939521
52476    gdb_52477                 CC#CC#CC(C)C=O       4.62223    0.523370    0.481970   3.0163   99.61 -0.2341 -0.0369  0.1971  2242.8165  0.132021 -384.662326 -384.651581 -384.650636 -384.700560  35.654 -1770.445735 -1778.813567 -1788.295856 -1658.553978
52477    gdb_52478                 CC#CC#CC(O)C=O       5.46168    0.520680    0.493910   3.0856   91.58 -0.2402 -0.0509  0.1893  2163.6867  0.108772 -420.585022 -420.574862 -420.573918 -420.623810  33.762 -1585.603546 -1592.560739 -1600.857663 -1487.174367
52478    gdb_52479                CC#CC#CC1(CC1)C       5.40799    0.553230    0.526040   0.2024  107.74 -0.2152  0.0008  0.2160  2156.5813  0.156814 -348.710285 -348.699908 -348.698964 -348.747629  36.517 -1936.873672 -1947.250161 -1957.919069 -1811.308494
52479    gdb_52480                CC#CC#CC1(C)CN1       5.55644    0.553940    0.526120   1.7875  104.24 -0.2205 -0.0105  0.2099  2126.6677  0.145440 -364.751431 -364.741147 -364.740203 -364.789170  35.675 -1814.088986 -1823.634653 -1833.710565 -1695.149048
52480    gdb_52481                CC#CC#CC1(C)CO1       5.76470    0.550160    0.522960   2.1049   99.33 -0.2314 -0.0168  0.2146  2116.8442  0.132506 -384.631032 -384.620862 -384.619917 -384.668862  34.918 -1750.808468 -1759.537119 -1769.019407 -1638.663197
52481    gdb_52482                CC#CC#CC1(CC1)O       5.83439    0.547250    0.523320   1.6369  100.37 -0.2201 -0.0120  0.2082  2115.5673  0.133233 -384.631439 -384.621453 -384.620509 -384.668401  35.127 -1751.063865 -1759.907976 -1769.390892 -1638.373916
52482    gdb_52483                  CC#CC#CC1CC1C       5.02805    0.554300    0.521440   0.4305  107.81 -0.2148 -0.0008  0.2140  2161.0686  0.157184 -348.710475 -348.700131 -348.699187 -348.749107  36.026 -1936.992899 -1947.390095 -1958.059003 -1812.235952
52483    gdb_52484                  CC#CC#CC1CC1O       5.38512    0.557980    0.526460   1.1807  100.53 -0.2198 -0.0062  0.2135  2092.8544  0.133236 -384.632088 -384.621860 -384.620916 -384.670391  34.940 -1751.471118 -1760.163373 -1769.646289 -1639.622659
52484    gdb_52485                  CC#CC#CC1CN1C       5.54060    0.555050    0.525490   1.5798  104.58 -0.2165 -0.0121  0.2043  2116.6001  0.145320 -364.740203 -364.730025 -364.729081 -364.777702  35.071 -1807.043315 -1816.655498 -1826.731410 -1687.952774
52485    gdb_52486                  CC#CC#CC1NC1C       5.26585    0.547170    0.515040   1.2390  103.94 -0.2220 -0.0073  0.2147  2159.4582  0.145826 -364.749254 -364.739080 -364.738135 -364.786936  35.128 -1812.722899 -1822.337592 -1832.412876 -1693.747192
52486    gdb_52487                  CC#CC#CC1OC1C       5.41609    0.546460    0.515360   2.2272   99.64 -0.2314 -0.0198  0.2117  2134.9637  0.132811 -384.632059 -384.621923 -384.620979 -384.669754  34.520 -1751.452920 -1760.202906 -1769.685822 -1639.222935
52487    gdb_52488                  CC#CC#CC1CCC1       8.20143    0.490080    0.480000   0.2233  107.28 -0.2231 -0.0014  0.2218  2329.0243  0.158325 -348.708682 -348.698795 -348.697851 -348.746752  34.423 -1935.867775 -1946.551743 -1957.220651 -1810.758168
52488    gdb_52489                  CC#CC#CC1CCO1       7.78629    0.506800    0.499520   1.9414   98.98 -0.2312 -0.0184  0.2128  2215.2840  0.134282 -384.625419 -384.615676 -384.614731 -384.662831  32.729 -1747.286260 -1756.282857 -1765.765145 -1634.878691
52489    gdb_52490                  CC#CC#CC1COC1       8.22158    0.490940    0.483730   1.9858   98.34 -0.2325 -0.0111  0.2215  2254.7714  0.134471 -384.624884 -384.615171 -384.614227 -384.662949  32.632 -1746.950543 -1755.965965 -1765.448881 -1634.952737
52490    gdb_52491                 CC#CC#CCC(=O)C       7.62099    0.482870    0.457950   2.2743   97.93 -0.2284 -0.0163  0.2120  2369.2515  0.131389 -384.672428 -384.661428 -384.660484 -384.713983  35.898 -1776.784831 -1784.992649 -1794.475565 -1666.977031
52491    gdb_52492                 CC#CC#CCC(=O)N       7.11703    0.487550    0.464780   3.1997   93.70 -0.2268 -0.0022  0.2245  2301.3828  0.121425 -400.742202 -400.731473 -400.730528 -400.782817  35.445 -1671.964473 -1679.453165 -1688.342457 -1567.944188
52492    gdb_52493                  CC#CC#CCC(C)C       6.02344    0.473130    0.451200   0.2252  108.28 -0.2251  0.0011  0.2262  2494.6694  0.179416 -349.930576 -349.919238 -349.918294 -349.969281  39.243 -2074.765637 -2086.316195 -2098.171095 -1936.683537
52493    gdb_52494                  CC#CC#CCC(C)O       6.23353    0.469700    0.448060   1.6193  100.10 -0.2274 -0.0015  0.2260  2431.3951  0.155969 -385.855466 -385.844402 -385.843458 -385.893634  37.952 -1891.300203 -1901.244966 -1911.913874 -1765.996069
52494    gdb_52495                  CC#CC#CCC1CC1       7.14971    0.470990    0.452450   0.2108  104.58 -0.2251  0.0013  0.2264  2436.8031  0.157462 -348.704029 -348.693797 -348.692853 -348.741831  35.457 -1932.947976 -1943.415453 -1954.084361 -1807.670196
52495    gdb_52496                  CC#CC#CCC1CN1       7.18878    0.477360    0.457610   1.4392  101.03 -0.2298 -0.0041  0.2257  2382.7009  0.146326 -364.743117 -364.733061 -364.732116 -364.780960  34.401 -1808.871876 -1818.560615 -1828.635900 -1689.997199
52496    gdb_52497                  CC#CC#CCC1CO1       7.57817    0.472300    0.454010   1.5721   97.62 -0.2292 -0.0037  0.2255  2376.9490  0.133439 -384.625026 -384.615044 -384.614100 -384.662629  33.705 -1747.039649 -1755.886271 -1765.369187 -1634.751934
52497    gdb_52498                  CC#CC#CCN1CC1       4.93692    0.574960    0.540220   1.8615   99.75 -0.2328 -0.0121  0.2207  2062.9947  0.145813 -364.735582 -364.725561 -364.724616 -364.774607  34.384 -1804.143596 -1813.854298 -1823.929582 -1686.010634
52498    gdb_52499                   CC#CC#CCCC#C      15.76026    0.402180    0.395040   0.8622  105.11 -0.2310 -0.0060  0.2250  2668.9374  0.132509 -347.484850 -347.474182 -347.473237 -347.523509  36.036 -1795.753800 -1804.170579 -1813.652867 -1684.384758
52499    gdb_52500                   CC#CC#CCCC#N      15.51308    0.401120    0.393870   4.5983   99.16 -0.2421 -0.0182  0.2239  2629.4065  0.122249 -363.592323 -363.582026 -363.581082 -363.630806  33.953 -1714.589904 -1722.350308 -1731.240228 -1609.487794
52500    gdb_52501                   CC#CC#CCCC=O      11.36164    0.388370    0.380610   2.8666   99.25 -0.2337 -0.0310  0.2028  2744.9227  0.132241 -384.661408 -384.650686 -384.649742 -384.701851  34.909 -1769.869682 -1778.251947 -1787.734863 -1659.364092
52501    gdb_52502                   CC#CC#CCNC=O       8.23254    0.432570    0.428960   4.1332   95.87 -0.2367 -0.0176  0.2191  2487.1571  0.122162 -400.731230 -400.720839 -400.719894 -400.770593  34.021 -1665.079444 -1672.780234 -1681.669527 -1560.273518
52502    gdb_52503                   CC#CC#CCOC=N       4.45161    0.511030    0.466540   4.1617   95.21 -0.2429 -0.0258  0.2171  2282.1249  0.121596 -400.696845 -400.686477 -400.685533 -400.736117  33.858 -1643.502547 -1651.217770 -1660.107690 -1538.639518
52503    gdb_52504                   CC#CC#CCOC=O       4.75868    0.493270    0.455090   4.5784   90.81 -0.2473 -0.0305  0.2168  2303.8845  0.109317 -420.599863 -420.589677 -420.588732 -420.639208  32.876 -1594.916407 -1601.857285 -1610.153581 -1496.836751
52504    gdb_52505                CC#CC(=O)C#CC#C       3.03050    0.681170    0.558090   3.9936   98.19 -0.2583 -0.0909  0.1675  1875.8324  0.085364 -382.220330 -382.210555 -382.209611 -382.257553  32.576 -1493.774507 -1499.196812 -1506.307744 -1407.990261
52505    gdb_52506                CC#CC(=O)C#CC#N       3.02622    0.678400    0.556090   5.3790   89.18 -0.2875 -0.1149  0.1726  1846.5507  0.075014 -398.316271 -398.306854 -398.305910 -398.353274  30.451 -1405.374176 -1410.131950 -1416.649886 -1325.829253
52506    gdb_52507                CC#CC(=O)C#CC=O       2.84298    0.663450    0.550530   4.4978   85.10 -0.2795 -0.0922  0.1873  1902.7488  0.085027 -419.384170 -419.374105 -419.373161 -419.424473  31.558 -1459.909729 -1465.149429 -1472.260361 -1375.802187
52507    gdb_52508              CC#CC(=O)C(=O)C#C       4.51625    0.827180    0.702190   1.4513   78.59 -0.2586 -0.1064  0.1522  1528.2598  0.084362 -419.382715 -419.372766 -419.371822 -419.420704  32.463 -1458.996703 -1464.309194 -1471.420126 -1373.437106
52508    gdb_52509              CC#CC(=O)C(=O)C#N       4.53088    0.824860    0.700870   5.8740   73.13 -0.2871 -0.1340  0.1531  1504.9872  0.073738 -435.480376 -435.470755 -435.469811 -435.517712  30.679 -1371.675688 -1376.304822 -1382.822758 -1292.083702
52509    gdb_52510              CC#CC(=O)C(=O)C=O       4.13600    0.797590    0.671450   4.2058   71.41 -0.2476 -0.1273  0.1202  1577.1253  0.084264 -456.551084 -456.541070 -456.540126 -456.589877  31.508 -1427.973913 -1433.244989 -1440.355921 -1342.662810
52510    gdb_52511              CC#CC(=O)C(C)(C)C       2.74037    0.944030    0.835620   3.3686   89.37 -0.2474 -0.0440  0.2034  1523.5355  0.177824 -387.097598 -387.086087 -387.085143 -387.136717  40.062 -2042.897593 -2054.338964 -2066.193864 -1904.819257
52511    gdb_52512              CC#CC(=O)C(C)(C)O       2.83162    0.939100    0.836920   2.7685   83.24 -0.2503 -0.0479  0.2024  1495.1788  0.153856 -423.022903 -423.011551 -423.010607 -423.061850  39.028 -1859.692575 -1869.455988 -1880.124896 -1734.621246
52512    gdb_52513               CC#CC(=O)C(C)C#C       2.37042    1.025100    0.771520   3.2472   85.01 -0.2500 -0.0521  0.1979  1507.6549  0.131098 -384.650518 -384.639699 -384.638755 -384.690598  36.489 -1763.036109 -1771.357506 -1780.840422 -1652.302733
52513    gdb_52514               CC#CC(=O)C(C)C#N       3.80727    0.795370    0.709460   7.1925   80.87 -0.2757 -0.0685  0.2072  1587.1738  0.120899 -400.755621 -400.745195 -400.744251 -400.793890  34.377 -1680.385016 -1688.063843 -1696.953763 -1574.892595
52514    gdb_52515               CC#CC(=O)C(O)C#C       2.41130    1.026700    0.777270   4.5234   78.23 -0.2629 -0.0683  0.1946  1454.1289  0.107954 -420.574142 -420.563949 -420.563005 -420.611341  34.628 -1578.776248 -1585.712733 -1594.009657 -1479.349957
52515    gdb_52516               CC#CC(=O)C(O)C#N       2.42412    1.048970    0.782890   4.9612   73.57 -0.2977 -0.0860  0.2117  1418.7067  0.097457 -436.679712 -436.669865 -436.668920 -436.716982  32.625 -1496.418202 -1502.682625 -1510.385925 -1403.413838
52516    gdb_52517               CC#CC(=N)N(C)C=O       3.40288    0.853640    0.716390   3.5459   83.81 -0.2552 -0.0454  0.2098  1564.6946  0.133720 -418.007966 -417.997629 -417.996685 -418.045364  34.559 -1689.786983 -1698.409584 -1707.892500 -1576.754414
52517    gdb_52518               CC#CC(=O)C(C)C=O       2.28814    1.034410    0.770310   1.8804   81.08 -0.2539 -0.0682  0.1856  1501.0354  0.130975 -421.829584 -421.818675 -421.817731 -421.870199  35.366 -1738.725783 -1746.990076 -1756.472992 -1628.072101
52518    gdb_52519               CC#CC(=O)C(O)C=O       2.66444    0.930950    0.745420   5.8270   75.08 -0.2533 -0.0781  0.1753  1498.4860  0.107797 -457.753479 -457.743376 -457.742431 -457.791030  33.460 -1554.635977 -1561.628310 -1569.924607 -1455.174546
52519    gdb_52520               CC#CC(=O)N(C)C=N       3.95923    0.826220    0.689440   3.1092   85.97 -0.2498 -0.0444  0.2054  1605.5648  0.134145 -418.016588 -418.006246 -418.005302 -418.053962  34.508 -1695.197366 -1703.816829 -1713.299745 -1582.149737
52520    gdb_52521               CC#CC(=O)N(C)C=O       3.87864    0.834860    0.692960   5.1605   79.22 -0.2607 -0.0579  0.2028  1569.8630  0.121487 -437.913705 -437.903409 -437.902465 -437.952955  33.652 -1642.908296 -1650.668072 -1659.557992 -1537.775438
52521    gdb_52522              CC#CC(=O)C1(CC1)C       3.36617    0.929210    0.779550   3.3287   88.03 -0.2496 -0.0457  0.2039  1514.1515  0.156262 -385.879472 -385.869196 -385.868251 -385.916847  35.973 -1906.364184 -1916.803424 -1927.471705 -1780.562435
52522    gdb_52523              CC#CC(=O)C1(C)CN1       3.35261    0.933470    0.788770   3.8159   84.89 -0.2496 -0.0569  0.1927  1483.7969  0.145185 -401.922119 -401.912010 -401.911066 -401.959094  34.953 -1784.521389 -1794.176243 -1804.252155 -1664.846010
52523    gdb_52524              CC#CC(=O)C1(C)CO1       2.97865    1.036330    0.822550   2.8055   79.80 -0.2540 -0.0552  0.1988  1420.2526  0.131956 -421.800275 -421.790147 -421.789203 -421.837266  34.500 -1720.334121 -1729.088499 -1738.571415 -1607.406347
52524    gdb_52525              CC#CC(=O)C1(CC1)O       3.47141    0.937140    0.789570   3.2679   81.49 -0.2466 -0.0521  0.1945  1467.8017  0.132334 -421.802946 -421.792900 -421.791956 -421.839571  34.970 -1722.010198 -1730.816032 -1740.298948 -1608.852755
52525    gdb_52526                CC#CC(=O)C1CC1C       3.66493    0.757450    0.740130   3.2088   89.87 -0.2492 -0.0454  0.2038  1665.4655  0.156707 -385.878969 -385.868724 -385.867780 -385.916178  35.591 -1906.048547 -1916.507240 -1927.176148 -1780.142632
52526    gdb_52527                CC#CC(=O)C1CC1O       4.22109    0.764640    0.723680   4.1073   83.99 -0.2420 -0.0560  0.1860  1610.4537  0.133385 -421.805657 -421.796072 -421.795128 -421.842413  33.668 -1723.711375 -1732.806490 -1742.289406 -1610.636135
52527    gdb_52528                CC#CC(=O)C1CN1C       3.92949    0.766670    0.739530   2.6901   87.73 -0.2291 -0.0568  0.1724  1630.5283  0.144828 -401.906773 -401.896657 -401.895712 -401.944769  34.620 -1774.891636 -1784.542097 -1794.617382 -1655.856944
52528    gdb_52529                CC#CC(=O)C1NC1C       3.74119    0.758010    0.733380   4.5372   86.17 -0.2469 -0.0503  0.1966  1650.6826  0.145179 -401.915263 -401.905134 -401.904190 -401.952394  34.784 -1780.219188 -1789.861491 -1799.937403 -1660.641700
52529    gdb_52530                CC#CC(=O)C1OC1C       3.70767    0.766820    0.745670   4.4853   82.01 -0.2582 -0.0597  0.1985  1615.4424  0.132255 -421.797773 -421.787706 -421.786762 -421.835504  34.031 -1718.764094 -1727.556750 -1737.039666 -1606.300676
52530    gdb_52531                CC#CC(=O)N1CC1C       3.43962    0.877120    0.769900   3.7284   85.09 -0.2466 -0.0286  0.2181  1543.3056  0.145011 -401.926967 -401.916813 -401.915869 -401.964578  34.621 -1787.563553 -1797.190169 -1807.266081 -1668.287270
52531    gdb_52532                CC#CC(=O)C1CCC1       3.55563    0.811940    0.705390   3.4545   87.65 -0.2491 -0.0448  0.2043  1651.7887  0.157569 -385.874837 -385.864896 -385.863951 -385.912692  34.044 -1903.455680 -1914.105135 -1924.773416 -1777.955135
52532    gdb_52533                CC#CC(=O)C1CCO1       3.80805    0.834970    0.734640   4.7898   79.71 -0.2436 -0.0499  0.1937  1561.6386  0.133521 -421.791481 -421.781693 -421.780749 -421.829736  32.332 -1714.815807 -1723.783538 -1733.266454 -1602.681204
52533    gdb_52534                CC#CC(=O)C1COC1       3.59655    0.839720    0.721920   4.3866   79.57 -0.2500 -0.0546  0.1954  1567.0658  0.133731 -421.790919 -421.781192 -421.780247 -421.828593  32.200 -1714.463147 -1723.469156 -1732.951445 -1601.963961
52534    gdb_52535                CC#CC(=O)N1CCC1       3.19215    0.922290    0.728890   4.3066   85.25 -0.2350 -0.0133  0.2217  1559.4510  0.146360 -401.939120 -401.929077 -401.928133 -401.978107  33.116 -1795.189670 -1804.885939 -1814.961851 -1676.776839
52535    gdb_52536               CC#CC(=N)NC(=O)C       3.77504    0.745810    0.627660   5.6315   82.92 -0.2495 -0.0331  0.2164  1756.0488  0.133532 -418.028110 -418.017540 -418.016595 -418.066588  35.096 -1702.427524 -1710.903916 -1720.386205 -1590.072665
52536    gdb_52537               CC#CC(=N)NC(=O)N       3.97261    0.744780    0.630050   6.1323   79.18 -0.2477 -0.0235  0.2242  1718.2703  0.123246 -434.090692 -434.080537 -434.079593 -434.128381  34.738 -1593.094121 -1600.941749 -1609.831669 -1486.621532
52537    gdb_52538               CC#CC(=N)OC(C)=O       3.79814    0.772710    0.647250   3.9259   78.81 -0.2626 -0.0387  0.2239  1699.0141  0.120382 -437.901936 -437.891535 -437.890591 -437.940409  34.120 -1635.523142 -1643.217030 -1652.106950 -1529.902710
52538    gdb_52539               CC#CC(=N)OC(N)=O       4.02967    0.771420    0.650150   4.8324   74.89 -0.2585 -0.0274  0.2310  1661.0377  0.109977 -453.968181 -453.957956 -453.957012 -454.006727  33.860 -1528.488305 -1535.403454 -1543.700378 -1429.291054
52539    gdb_52540               CC#CC(=O)CC(=O)C       2.88466    0.847610    0.709050   2.2044   81.94 -0.2482 -0.0644  0.1838  1618.3185  0.131374 -421.840680 -421.829983 -421.829039 -421.880700  35.181 -1745.688622 -1754.085948 -1763.568864 -1634.661573
52540    gdb_52541               CC#CC(=O)CC(=O)N       3.93736    0.717830    0.624410   3.8076   79.05 -0.2447 -0.0660  0.1787  1740.9032  0.121542 -437.916583 -437.906407 -437.905463 -437.955350  34.223 -1644.714267 -1652.549344 -1661.439264 -1539.278322
52541    gdb_52542               CC#CC(=O)NC(=N)C       4.04956    0.739190    0.629930   1.9948   85.59 -0.2534 -0.0398  0.2137  1754.7960  0.134111 -418.028682 -418.018395 -418.017451 -418.066123  34.776 -1702.786460 -1711.440436 -1720.923352 -1589.780874
52542    gdb_52543               CC#CC(=O)NC(=O)C       3.88802    0.733980    0.622220   6.6964   79.24 -0.2481 -0.0470  0.2011  1757.4620  0.120781 -437.920396 -437.909827 -437.908883 -437.959405  34.415 -1647.106959 -1654.695425 -1663.585345 -1541.822871
52543    gdb_52544               CC#CC(=O)NC(=N)N       4.22147    0.743040    0.635010   1.7950   81.86 -0.2303 -0.0399  0.1904  1714.9711  0.123461 -434.091662 -434.081734 -434.080790 -434.128412  34.372 -1593.702805 -1601.692877 -1610.582797 -1486.640985
52544    gdb_52545               CC#CC(=O)NC(=O)N       4.10063    0.730900    0.627400   6.8381   75.36 -0.2527 -0.0391  0.2136  1718.2887  0.110663 -453.983384 -453.973262 -453.972317 -454.021682  33.836 -1538.028324 -1545.008107 -1553.304403 -1438.675452
52545    gdb_52546               CC#CC(=O)OC(C)=N       4.36101    0.729500    0.688300   2.6845   79.01 -0.2712 -0.0429  0.2283  1679.3766  0.120584 -437.896273 -437.885953 -437.885008 -437.934229  33.996 -1631.969559 -1639.714275 -1648.603567 -1526.024704
52546    gdb_52547                CC#CC(=N)OC(C)C       3.38246    0.727150    0.655450   2.0694   89.00 -0.2484 -0.0112  0.2371  1815.8666  0.167374 -403.137769 -403.126727 -403.125783 -403.176176  38.115 -1919.501085 -1930.347578 -1941.609482 -1787.353337
52547    gdb_52548                CC#CC(=O)CC(C)C       3.64315    0.658630    0.605310   3.3067   90.83 -0.2524 -0.0444  0.2081  1948.9906  0.178418 -387.097350 -387.085963 -387.085018 -387.136475  38.986 -2042.741970 -2054.261153 -2066.115426 -1904.667400
52548    gdb_52549                CC#CC(=O)CC(C)O       4.10342    0.667610    0.591790   4.6237   84.30 -0.2531 -0.0579  0.1952  1896.5918  0.155467 -423.027185 -423.016353 -423.015408 -423.066016  37.083 -1862.379569 -1872.469286 -1883.137566 -1737.235449
52549    gdb_52550                CC#CC(=O)CN(C)C       2.03812    0.989890    0.773500   3.3658   86.77 -0.2184 -0.0470  0.1714  1590.9693  0.167018 -403.122838 -403.111641 -403.110697 -403.161668  37.731 -1910.131748 -1920.880978 -1932.142882 -1778.249437
52550    gdb_52551                CC#CC(=O)NC(C)C       3.55758    0.686090    0.632000   3.8612   88.51 -0.2440 -0.0123  0.2317  1876.9528  0.167774 -403.167917 -403.156578 -403.155634 -403.207261  38.538 -1938.419227 -1949.079350 -1960.341254 -1806.859455
52551    gdb_52552                CC#CC(=O)OC(C)C       3.66516    0.714750    0.654590   2.2224   84.48 -0.2611 -0.0274  0.2337  1806.5177  0.155401 -423.046618 -423.035675 -423.034731 -423.085258  37.050 -1874.573951 -1884.594015 -1895.262923 -1749.309977
52552    gdb_52553                CC#CC(=N)OC1CC1       4.43652    0.722160    0.651240   1.8728   85.52 -0.2508 -0.0138  0.2370  1753.3063  0.145303 -401.908602 -401.898726 -401.897782 -401.946018  34.241 -1776.039350 -1785.840413 -1795.916325 -1656.640703
52553    gdb_52554                CC#CC(=O)CC1CC1       2.17954    1.001810    0.731370   3.5127   85.89 -0.2468 -0.0454  0.2013  1582.4891  0.156791 -385.869971 -385.859703 -385.858759 -385.908365  35.042 -1900.402221 -1910.846481 -1921.515389 -1775.239904
52554    gdb_52555                CC#CC(=O)CC1CN1       2.08759    1.082130    0.755070   3.4241   82.46 -0.2457 -0.0517  0.1940  1515.5246  0.145671 -401.909555 -401.899502 -401.898558 -401.947313  34.013 -1776.637366 -1786.327360 -1796.403272 -1657.453327
52555    gdb_52556                CC#CC(=O)CC1CO1       4.44134    0.660320    0.609590   4.3536   80.37 -0.2584 -0.0502  0.2082  1831.4533  0.132413 -421.792766 -421.782704 -421.781759 -421.830769  33.497 -1715.622156 -1724.417950 -1733.900238 -1603.329421
52556    gdb_52557                CC#CC(=O)CN1CC1       2.27939    0.984560    0.749140   2.9568   83.30 -0.2414 -0.0472  0.1942  1556.5368  0.144654 -401.901328 -401.891145 -401.890201 -401.941545  34.074 -1771.474850 -1781.083268 -1791.159180 -1653.833855
52557    gdb_52558                CC#CC(=O)NC1CC1       4.69070    0.689780    0.627640   3.8522   84.96 -0.2443 -0.0148  0.2295  1806.1795  0.145758 -401.938866 -401.928682 -401.927738 -401.977688  34.650 -1795.030283 -1804.638073 -1814.713985 -1676.513913
52558    gdb_52559                CC#CC(=O)OC1CC1       4.48479    0.709460    0.645870   2.3413   81.66 -0.2637 -0.0306  0.2331  1759.6154  0.133169 -421.814224 -421.804377 -421.803433 -421.854162  33.256 -1729.087244 -1738.017952 -1747.500868 -1618.008739
52559    gdb_52560                 CC#CC(=N)OCC#C       3.45319    0.697540    0.584560   1.5503   84.87 -0.2565 -0.0184  0.2380  1845.8322  0.120427 -400.682106 -400.671818 -400.670874 -400.720224  34.728 -1634.253692 -1642.019116 -1650.909036 -1528.666517
52560    gdb_52561                 CC#CC(=N)OCC#N       3.46000    0.698000    0.585090   2.3325   80.04 -0.2698 -0.0333  0.2364  1811.8677  0.109977 -416.785829 -416.775877 -416.774933 -416.824903  32.733 -1550.736636 -1557.823723 -1566.120647 -1452.126735
52561    gdb_52562                 CC#CC(=O)CCC#C       4.07767    0.608930    0.535020   3.5602   86.35 -0.2546 -0.0506  0.2040  2005.6121  0.131395 -384.653171 -384.642435 -384.641491 -384.693182  35.861 -1764.700890 -1773.074370 -1782.557286 -1653.924216
52562    gdb_52563                 CC#CC(=O)CCC#N       4.18609    0.605010    0.533810   5.1869   81.39 -0.2740 -0.0632  0.2107  1973.3489  0.121198 -400.761648 -400.751322 -400.750378 -400.800157  33.730 -1684.167013 -1691.908591 -1700.798511 -1578.825194
52563    gdb_52564                 CC#CC(=O)NCC#C       3.65615    0.670640    0.590390   3.8621   83.95 -0.2524 -0.0204  0.2320  1854.2957  0.120984 -400.716622 -400.706106 -400.705162 -400.755380  35.120 -1655.912792 -1663.535144 -1672.425064 -1550.727224
52564    gdb_52565                 CC#CC(=O)NCC#N       3.81676    0.667120    0.599960   4.9075   78.86 -0.2707 -0.0358  0.2349  1808.5994  0.110653 -416.822625 -416.812522 -416.811578 -416.860937  33.053 -1573.826457 -1580.818790 -1589.115714 -1474.738394
52565    gdb_52566                 CC#CC(=O)OCC#C       3.87313    0.678180    0.581290   2.3015   80.15 -0.2693 -0.0358  0.2335  1842.6535  0.108426 -420.590576 -420.580381 -420.579437 -420.628970  33.680 -1589.088731 -1596.023961 -1604.320885 -1490.412314
52566    gdb_52567                 CC#CC(=O)OCC#N       3.90828    0.677710    0.581740   4.0151   75.21 -0.2844 -0.0517  0.2327  1808.4026  0.098015 -436.694837 -436.685006 -436.684062 -436.732982  31.659 -1505.909276 -1512.183738 -1519.887666 -1413.453982
52567    gdb_52568                 CC#CC(=N)OCC=O       4.07874    0.623840    0.544780   2.2118   79.16 -0.2627 -0.0424  0.2203  1945.6430  0.119953 -437.862734 -437.852287 -437.851343 -437.902029  33.780 -1610.923535 -1618.588557 -1627.478477 -1505.818915
52568    gdb_52569                 CC#CC(=O)CCC=O       4.38774    0.564140    0.510000   4.7691   82.27 -0.2521 -0.0566  0.1956  2083.0772  0.131257 -421.830364 -421.819640 -421.818696 -421.870256  34.618 -1739.215240 -1747.595622 -1757.078538 -1628.107869
52569    gdb_52570                 CC#CC(=O)CNC=O       4.00476    0.642600    0.557560   4.0706   79.13 -0.2501 -0.0649  0.1852  1905.2243  0.121229 -437.904477 -437.894139 -437.893195 -437.943922  33.549 -1637.117643 -1644.851064 -1653.740984 -1532.107149
52570    gdb_52571                 CC#CC(=O)COC=N       6.60530    0.614710    0.579870   6.2284   80.13 -0.2548 -0.0628  0.1921  1874.8630  0.120779 -437.865843 -437.855567 -437.854623 -437.904398  33.571 -1612.874460 -1620.646787 -1629.536707 -1507.305483
52571    gdb_52572                 CC#CC(=O)COC=O       6.81578    0.613610    0.578230   7.3340   75.21 -0.2728 -0.0693  0.2035  1844.9126  0.108581 -457.769285 -457.759222 -457.758278 -457.807363  32.542 -1564.554385 -1571.571818 -1579.868742 -1465.423650
52572    gdb_52573                 CC#CC(=O)NCC=O       4.58950    0.596780    0.549100   4.6524   79.48 -0.2522 -0.0357  0.2165  1957.9063  0.120817 -437.896715 -437.886259 -437.885314 -437.935310  34.021 -1632.246918 -1639.906293 -1648.795585 -1526.703042
52573    gdb_52574                 CC#CC(=O)OCC=O       6.10728    0.631510    0.608800   4.7662   74.67 -0.2596 -0.0457  0.2139  1799.0863  0.108372 -457.770520 -457.760432 -457.759488 -457.810283  32.538 -1565.329358 -1572.331104 -1580.628028 -1467.255977
52574    gdb_52575                 CC#CC(C#C)C#CC       1.77378    0.932270    0.641090   0.8930   91.40 -0.2451  0.0393  0.2844  1775.2904  0.131080 -347.461178 -347.449890 -347.448946 -347.501331  37.300 -1780.899407 -1788.927130 -1798.410046 -1670.467864
52575    gdb_52576                 CC#CC(C#CC)C#N       1.81435    0.925080    0.642630   4.3430   86.22 -0.2636  0.0189  0.2825  1749.3330  0.120701 -363.568101 -363.557171 -363.556227 -363.607856  35.272 -1699.390381 -1706.753571 -1715.643491 -1595.086462
52576    gdb_52577               CC#CC(C#C)C(C)=O       2.28205    1.043260    0.771100   1.9204   83.91 -0.2419 -0.0209  0.2210  1509.5913  0.130368 -384.645599 -384.634578 -384.633634 -384.684366  36.914 -1759.949392 -1768.144032 -1777.626948 -1648.392097
52577    gdb_52578               CC#CC(C#C)C(N)=O       2.17775    1.073490    0.807980   4.1854   80.00 -0.2409  0.0179  0.2587  1442.7644  0.120655 -400.719045 -400.708442 -400.707498 -400.756497  36.283 -1657.433247 -1665.001005 -1673.890925 -1551.428151
52578    gdb_52579       CC#C[C-](C#N)C(N)=[NH2+]       2.29858    1.071480    0.735970   6.0071   89.42 -0.1954 -0.0095  0.1859  1497.9594  0.123620 -396.943238 -396.933058 -396.932114 -396.979281  35.787 -1637.241262 -1645.073829 -1653.963749 -1529.991816
52579    gdb_52580                CC#CC(C#C)C(C)C       2.02698    1.063670    0.726800   0.7342   93.78 -0.2462  0.0405  0.2867  1618.9920  0.178096 -349.904644 -349.893175 -349.892231 -349.942700  40.389 -2058.493074 -2069.961428 -2081.816328 -1920.003720
52580    gdb_52581                CC#CC(C#C)C(C)O       2.09807    1.054690    0.730650   1.6910   86.73 -0.2468  0.0325  0.2793  1566.5134  0.154887 -385.832995 -385.821928 -385.820984 -385.870774  38.837 -1877.199449 -1887.142329 -1897.811237 -1751.651213
52581    gdb_52582                CC#CC(C#N)C(C)C       2.06536    1.058650    0.729370   4.1103   88.55 -0.2649  0.0218  0.2867  1593.3376  0.167859 -366.013081 -366.001967 -366.001022 -366.051164  38.299 -1977.934096 -1988.736036 -1999.997312 -1845.839059
52582    gdb_52583                CC#CC(C#N)C(C)O       2.08992    1.070270    0.734800   5.1280   81.22 -0.2675  0.0227  0.2902  1538.0394  0.144007 -401.936754 -401.925743 -401.924799 -401.974853  37.265 -1793.704984 -1802.793824 -1812.869736 -1674.734925
52583    gdb_52584                CC#CC(C#N)N(C)C       2.37028    0.990980    0.811400   3.5194   85.35 -0.2362  0.0113  0.2475  1512.6375  0.156336 -382.039237 -382.028283 -382.027339 -382.076655  37.274 -1845.743050 -1855.756211 -1866.425119 -1719.608093
52584    gdb_52585                CC#CC(C#C)C1CC1       2.02522    1.069840    0.729600   0.7887   90.41 -0.2458  0.0424  0.2883  1582.7953  0.156209 -348.678189 -348.667848 -348.666903 -348.715178  36.556 -1916.733143 -1927.132222 -1937.800503 -1790.945199
52585    gdb_52586                CC#CC(C#C)C1CN1       2.55572    0.984510    0.788510   1.5340   86.19 -0.2424  0.0307  0.2731  1503.3266  0.145180 -364.718678 -364.708557 -364.707613 -364.755664  35.381 -1793.536184 -1803.184135 -1813.260047 -1674.123731
52586    gdb_52587                CC#CC(C#C)C1CO1       2.50542    1.007090    0.793630   1.5845   82.76 -0.2495  0.0337  0.2831  1479.4582  0.132209 -384.598250 -384.588184 -384.587240 -384.635360  34.692 -1730.237468 -1739.031379 -1748.514295 -1617.640391
52587    gdb_52588                CC#CC(C#C)N1CC1       2.12547    1.101840    0.753300   1.3259   87.65 -0.2405  0.0265  0.2670  1523.7561  0.144136 -364.708247 -364.698079 -364.697135 -364.745277  35.551 -1786.990637 -1796.609095 -1806.685007 -1667.605795
52588    gdb_52589                CC#CC(C#N)C1CC1       2.06748    1.062050    0.731220   4.2387   85.22 -0.2643  0.0232  0.2875  1558.4816  0.145893 -364.786387 -364.776361 -364.775417 -364.824154  34.479 -1836.024191 -1845.731755 -1855.807667 -1717.101822
52589    gdb_52590                CC#CC(C#N)C1CN1       2.60941    0.986010    0.794170   3.3537   81.14 -0.2574  0.0115  0.2689  1475.2429  0.134749 -380.825150 -380.815349 -380.814405 -380.862046  33.394 -1711.744151 -1720.703724 -1730.186640 -1598.652596
52590    gdb_52591                CC#CC(C#N)C1CO1       2.57020    1.007540    0.799750   4.3053   77.80 -0.2677  0.0139  0.2816  1450.4811  0.121885 -400.705104 -400.695383 -400.694438 -400.742113  32.652 -1648.685144 -1656.806365 -1665.695658 -1542.402062
52591    gdb_52592                CC#CC(C#N)N1CC1       1.90039    1.282420    0.853530   5.0958   81.45 -0.2577  0.0044  0.2621  1379.4029  0.134025 -380.816346 -380.806549 -380.805605 -380.854416  33.465 -1706.219561 -1715.181645 -1724.664561 -1593.864702
52592    gdb_52593               CC#CC(C)(C#C)C#C       2.01536    1.098200    0.910850   0.9250   89.06 -0.2516  0.0307  0.2824  1413.0008  0.130433 -347.451544 -347.440683 -347.439739 -347.488503  38.299 -1774.853986 -1783.149655 -1792.632571 -1662.418178
52593    gdb_52594               CC#CC(C)(C#C)C#N       2.04047    1.097940    0.915570   4.1332   83.87 -0.2700  0.0108  0.2808  1387.2799  0.120093 -363.558001 -363.547480 -363.546536 -363.594908  36.226 -1693.052540 -1700.672382 -1709.562302 -1586.961476
52594    gdb_52595               CC#CC(C)(C#N)C#N       2.05581    1.101790    0.919730   5.0645   78.85 -0.2899 -0.0110  0.2789  1361.6938  0.109627 -379.661123 -379.650929 -379.649985 -379.697826  34.275 -1609.158352 -1616.094209 -1624.391133 -1509.316650
52595    gdb_52596               CC#CC(C#C)(C#C)N       2.02377    1.110600    0.916090   2.1202   85.92 -0.2446  0.0110  0.2556  1386.8777  0.119425 -363.491164 -363.480415 -363.479471 -363.527974  37.802 -1651.111721 -1658.588491 -1667.478411 -1544.959788
52596    gdb_52597               CC#CC(N)(C#C)C#N       2.05060    1.110000    0.920570   5.0171   80.74 -0.2631 -0.0093  0.2539  1361.6190  0.109025 -379.596681 -379.586264 -379.585319 -379.633418  35.774 -1568.720417 -1575.516339 -1583.812636 -1468.900050
52597    gdb_52598               CC#CC(C#N)(C#N)N       2.06672    1.114200    0.924450   6.0614   75.73 -0.2828 -0.0314  0.2514  1336.3788  0.098485 -395.698648 -395.688546 -395.687602 -395.735233  33.870 -1484.101456 -1490.205863 -1497.909791 -1390.563082
52598    gdb_52599               CC#CC(C#C)(C#C)O       2.05205    1.112380    0.916510   2.2002   82.50 -0.2585 -0.0049  0.2536  1369.4440  0.106549 -383.370233 -383.359614 -383.358670 -383.407095  37.029 -1587.497369 -1594.167162 -1602.464086 -1488.115631
52599    gdb_52600               CC#CC(O)(C#C)C#N       2.07668    1.113000    0.921250   5.3773   77.37 -0.2770 -0.0262  0.2508  1343.9115  0.096046 -399.474556 -399.464224 -399.463280 -399.511385  35.061 -1504.356819 -1510.317527 -1518.021455 -1411.331747
52600    gdb_52601               CC#CC(C#N)(C#N)O       2.09382    1.116750    0.925770   5.9014   72.41 -0.3024 -0.0481  0.2543  1318.3755  0.085502 -415.575703 -415.565718 -415.564774 -415.612172  33.155 -1419.223300 -1424.512573 -1431.623505 -1332.349699
52601    gdb_52602                CC#CC(C)(C)C#CC       2.03664    0.875010    0.711620   0.2717   97.08 -0.2367  0.0458  0.2825  1753.2270  0.177805 -349.915986 -349.903901 -349.902957 -349.956113  40.970 -2065.610281 -2076.692090 -2088.546990 -1928.420498
52602    gdb_52603                CC#CC(C)(C#CC)O       2.03689    0.892060    0.713020   1.9793   90.04 -0.2418  0.0266  0.2684  1707.9542  0.154069 -385.840384 -385.828561 -385.827617 -385.880098  39.772 -1881.836113 -1891.304596 -1901.973504 -1757.502107
52603    gdb_52604              CC#CC(C)(C)C(=O)C       2.52676    0.997080    0.867350   2.4008   88.07 -0.2350 -0.0094  0.2257  1490.9418  0.177317 -387.093269 -387.081539 -387.080595 -387.132517  40.498 -2040.181106 -2051.485053 -2063.339953 -1902.183719
52604    gdb_52605              CC#CC(C)(C)C(=O)N       2.53631    1.031480    0.875750   3.8213   84.61 -0.2331  0.0364  0.2696  1434.9092  0.167534 -403.172827 -403.161476 -403.160531 -403.210668  39.812 -1941.500296 -1952.152889 -1963.414165 -1808.997378
52605    gdb_52606      CC#CC(C)([NH3+])C([O-])=O       2.47675    1.015790    0.907640   5.1265   77.00 -0.2452  0.0182  0.2634  1398.1174  0.145174 -439.097215 -439.086687 -439.085742 -439.134819  36.670 -1757.719852 -1767.111152 -1777.186437 -1638.183153
52606    gdb_52607              CC#CC(C)(O)C(C)=O       2.16047    1.042710    0.962440   3.3590   81.46 -0.2362 -0.0192  0.2170  1406.2135  0.153468 -423.023917 -423.012375 -423.011431 -423.062390  39.444 -1860.328869 -1869.973055 -1880.641963 -1734.960101
52607    gdb_52608              CC#CC(C)(O)C(N)=O       2.26911    1.026670    0.962920   3.4465   77.62 -0.2349  0.0180  0.2528  1383.7563  0.143671 -439.097914 -439.086761 -439.085817 -439.135743  38.702 -1758.158481 -1767.157588 -1777.233500 -1638.762971
52608    gdb_52609               CC#CC(C)(C)C(C)C       2.34510    0.969030    0.843150   0.2562   97.88 -0.2397  0.0663  0.3061  1587.7204  0.225086 -352.348375 -352.336237 -352.335293 -352.386253  43.909 -2336.253030 -2350.855792 -2365.082676 -2170.910056
52609    gdb_52610               CC#CC(C)(C)C(C)O       2.40201    0.973630    0.852290   1.2497   90.84 -0.2363  0.0668  0.3032  1541.5023  0.201316 -388.274277 -388.262297 -388.261353 -388.312423  42.819 -2153.422635 -2166.346811 -2179.387703 -2001.362772
52610    gdb_52611               CC#CC(C)(O)C(C)C       2.41941    0.974160    0.846010   1.7708   90.79 -0.2471  0.0451  0.2922  1544.8606  0.201175 -388.277792 -388.265823 -388.264878 -388.315663  42.865 -2155.628329 -2168.559407 -2181.599672 -2003.395901
52611    gdb_52612               CC#CC(C)(O)C(C)O       2.58283    0.974930    0.854910   2.4410   83.89 -0.2487  0.0377  0.2863  1495.3838  0.177882 -424.206304 -424.194704 -424.193760 -424.245227  41.337 -1974.435733 -1985.820629 -1997.675529 -1835.978382
52612    gdb_52613               CC#CC(C)(C)C1CC1       2.48580    0.967340    0.843430   0.2251   94.66 -0.2385  0.0667  0.3052  1546.4734  0.202893 -351.125127 -351.114013 -351.113069 -351.162812  40.181 -2196.505521 -2209.973746 -2223.014638 -2044.412399
52613    gdb_52614               CC#CC(C)(C)C1CO1       1.98720    1.198960    0.952810   1.7191   87.05 -0.2434  0.0592  0.3026  1397.4004  0.178890 -387.050416 -387.039565 -387.038621 -387.087353  38.425 -2013.290463 -2025.145991 -2037.000891 -1873.842903
52614    gdb_52615               CC#CC(C)(C)N1CC1       2.05560    1.199430    0.980000   1.5448   91.32 -0.2298  0.0522  0.2821  1389.6577  0.190927 -367.164998 -367.154093 -367.153149 -367.202019  39.269 -2072.920761 -2085.630956 -2098.078852 -1926.788347
52615    gdb_52616               CC#CC(C)(O)C1CC1       2.62754    0.977100    0.849160   1.8406   87.77 -0.2475  0.0423  0.2898  1497.4991  0.179192 -387.055338 -387.044483 -387.043538 -387.092577  39.017 -2016.379062 -2028.232080 -2040.086352 -1877.121010
52616    gdb_52617               CC#CC(C)(O)C1CN1       2.68932    0.984760    0.858120   2.8144   84.23 -0.2360  0.0351  0.2712  1464.9754  0.168032 -403.096579 -403.085792 -403.084848 -403.133859  38.063 -1893.653990 -1904.660497 -1915.922401 -1760.799039
52617    gdb_52618               CC#CC(C)(O)C1CO1       2.01988    1.208860    0.950770   2.1561   79.87 -0.2485  0.0365  0.2851  1356.9703  0.155133 -422.976129 -422.965491 -422.964547 -423.013229  37.282 -1830.341469 -1840.552923 -1851.221831 -1704.111131
52618    gdb_52619                CC#CC(C)(C)CC#C       3.49460    0.774970    0.741570   0.8091   94.28 -0.2436  0.0433  0.2869  1654.2574  0.177850 -349.909272 -349.897818 -349.896874 -349.947148  40.773 -2061.397185 -2072.874953 -2084.729853 -1922.794880
52619    gdb_52620                CC#CC(C)(C)CC#N       3.49677    0.777540    0.744240   4.3123   88.79 -0.2588  0.0243  0.2831  1621.7759  0.167622 -366.018031 -366.006948 -366.006004 -366.055765  38.656 -1981.040265 -1991.861658 -2003.123562 -1848.726228
52620    gdb_52621                CC#CC(C)(N)CC#N       3.59893    0.777270    0.742540   5.5857   85.55 -0.2475  0.0260  0.2734  1604.7075  0.156703 -382.061786 -382.050793 -382.049849 -382.099470  38.227 -1859.892750 -1869.881439 -1880.550347 -1733.924711
52621    gdb_52622                CC#CC(C)(O)CC#C       3.64996    0.781270    0.743150   2.2065   87.22 -0.2485  0.0352  0.2837  1614.5635  0.153987 -385.834203 -385.822944 -385.821999 -385.871683  39.683 -1877.957479 -1887.779878 -1898.448158 -1752.221619
52622    gdb_52623                CC#CC(C)(O)CC#N       3.66456    0.783140    0.745500   5.6553   81.88 -0.2677  0.0181  0.2858  1582.8080  0.143756 -401.942722 -401.931852 -401.930908 -401.979957  37.563 -1797.449957 -1806.627276 -1816.703188 -1677.937731
52623    gdb_52624                CC#CC(C)(C)CC=O       3.11913    0.766580    0.728160   2.8949   89.13 -0.2427 -0.0270  0.2157  1675.1009  0.177765 -387.083698 -387.072158 -387.071214 -387.122978  39.558 -2034.175218 -2045.598391 -2057.453291 -1896.197911
52624    gdb_52625                CC#CC(C)(C)NC=O       3.48434    0.813890    0.773490   4.0931   85.49 -0.2471  0.0275  0.2746  1578.0163  0.167560 -403.158572 -403.147447 -403.146503 -403.196607  38.820 -1932.555155 -1943.349565 -1954.611469 -1800.173974
52625    gdb_52626                CC#CC(C)(C)OC=N       2.79138    0.836140    0.752600   3.6518   87.52 -0.2517  0.0273  0.2790  1629.4275  0.166586 -403.124974 -403.113737 -403.112793 -403.162919  38.890 -1911.472108 -1922.196236 -1933.458140 -1779.034451
52626    gdb_52627                CC#CC(C)(C)OC=O       2.78017    0.833920    0.750200   4.5877   82.60 -0.2618  0.0100  0.2718  1606.2140  0.154346 -423.028378 -423.017326 -423.016382 -423.066044  37.916 -1863.128187 -1873.079852 -1883.748760 -1737.253019
52627    gdb_52628                CC#CC(C)(O)CC=O       3.17673    0.763850    0.714360   3.9424   81.85 -0.2413 -0.0218  0.2195  1656.9850  0.153897 -423.011947 -423.000696 -422.999752 -423.050016  38.536 -1852.817586 -1862.644377 -1873.313285 -1727.195305
52628    gdb_52629               CC#CC(C)(C=O)C#C       2.04065    1.095870    0.882450   2.5624   85.08 -0.2463 -0.0333  0.2130  1415.5332  0.130437 -384.638442 -384.627520 -384.626576 -384.677545  37.141 -1755.458310 -1763.715073 -1773.197989 -1644.111858
52629    gdb_52630               CC#CC(C)(C=O)C#N       2.23533    1.017270    0.926680   5.7591   79.46 -0.2664 -0.0481  0.2183  1386.2950  0.119943 -400.742108 -400.731548 -400.730604 -400.779478  35.155 -1671.905487 -1679.500228 -1688.390148 -1565.848936
52630    gdb_52631               CC#CC(O)(C=O)C#C       2.15544    1.047970    0.951280   3.6096   77.86 -0.2534 -0.0384  0.2150  1355.6838  0.106375 -420.556575 -420.545875 -420.544931 -420.593816  36.041 -1567.752798 -1574.371135 -1582.668059 -1468.352862
52631    gdb_52632               CC#CC(O)(C=O)C#N       2.18597    1.049520    0.956660   5.9263   72.83 -0.2736 -0.0580  0.2157  1329.9062  0.095962 -436.660700 -436.650371 -436.649427 -436.697705  34.050 -1484.488001 -1490.449964 -1498.153892 -1391.317347
52632    gdb_52633               CC#CC(C)(C=O)C=O       2.24232    1.017720    0.887230   4.1115   79.57 -0.2473 -0.0424  0.2049  1415.6889  0.130336 -421.819794 -421.808824 -421.807880 -421.860568  36.003 -1732.582469 -1740.808485 -1750.291401 -1622.028561
52633    gdb_52634               CC#CC(C=O)(C=O)O       2.09707    1.076060    0.986260   3.9852   72.28 -0.2484 -0.0493  0.1991  1322.7456  0.106327 -457.738271 -457.727541 -457.726596 -457.776287  34.959 -1545.092820 -1551.691705 -1559.988002 -1445.923181
52634    gdb_52635                 CC#CC(=NCC#N)N       4.92884    0.685600    0.652610   3.9412   84.51 -0.2487 -0.0268  0.2219  1717.2092  0.122455 -396.921033 -396.910796 -396.909852 -396.959087  34.635 -1623.307425 -1631.104224 -1639.994144 -1517.319900
52635    gdb_52636                 CC#CC(C)C#CC#C       2.69293    0.683760    0.562460   1.2481  100.00 -0.2409 -0.0126  0.2283  1946.4502  0.131950 -347.478871 -347.468129 -347.467185 -347.516778  36.960 -1792.001924 -1800.372267 -1809.855183 -1680.160995
52636    gdb_52637                 CC#CC(C)C#CC#N       2.67514    0.684910    0.562500   5.4308   92.53 -0.2665 -0.0393  0.2272  1910.4778  0.121816 -363.579505 -363.569156 -363.568212 -363.617316  34.644 -1706.546494 -1714.274267 -1723.164187 -1601.022698
52637    gdb_52638                 CC#CC(N)C#CC#N       2.69675    0.687560    0.564540   4.2094   89.76 -0.2668 -0.0460  0.2208  1881.6917  0.110973 -379.619413 -379.609195 -379.608251 -379.657095  34.122 -1582.984951 -1589.905748 -1598.202672 -1483.757581
52638    gdb_52639                 CC#CC(O)C#CC#C       2.69665    0.691610    0.566650   2.0830   92.80 -0.2466 -0.0282  0.2183  1892.8391  0.108399 -383.397926 -383.387482 -383.386538 -383.435555  35.606 -1604.874975 -1611.654583 -1619.951507 -1505.974537
52639    gdb_52640                 CC#CC(O)C#CC#N       2.68845    0.691080    0.565900   5.0415   85.35 -0.2759 -0.0540  0.2219  1859.4531  0.098246 -399.497275 -399.487236 -399.486292 -399.534791  33.291 -1518.613196 -1524.757764 -1532.461692 -1426.019223
52640    gdb_52641                 CC#CC(C)C#CC=O       3.01642    0.626880    0.533570   4.1105   89.62 -0.2601 -0.0598  0.2003  2020.7234  0.131818 -384.645033 -384.634027 -384.633083 -384.684749  35.706 -1759.594222 -1767.798275 -1777.281191 -1648.632433
52641    gdb_52642                 CC#CC(O)C#CC=O       2.62304    0.669780    0.564190   3.7372   82.62 -0.2690 -0.0668  0.2022  1909.8586  0.108334 -420.563618 -420.552962 -420.552017 -420.602843  34.344 -1572.172344 -1578.818292 -1587.114588 -1474.017386
52642    gdb_52643               CC#CC(C)C(=O)C#C       1.96036    1.156000    0.802990   2.9361   84.33 -0.2456 -0.0586  0.1871  1459.4564  0.131154 -384.647557 -384.636744 -384.635800 -384.686371  36.438 -1761.178055 -1769.503216 -1778.986132 -1649.650252
52643    gdb_52644               CC#CC(C)C(=O)C#N       3.84232    0.810030    0.706910   3.9685   80.07 -0.2655 -0.0865  0.1791  1574.7439  0.120569 -400.746094 -400.735613 -400.734669 -400.783868  34.637 -1674.406738 -1682.051052 -1690.940972 -1568.603700
52644    gdb_52645               CC#CC(O)C(=O)C#C       2.00754    1.152910    0.811110   3.5761   77.63 -0.2543 -0.0745  0.1798  1412.3647  0.107918 -420.571011 -420.560739 -420.559795 -420.608721  34.678 -1576.811518 -1583.698429 -1591.995353 -1477.705884
52645    gdb_52646               CC#CC(O)C(=O)C#N       1.98244    1.177030    0.826870   2.5322   73.07 -0.2739 -0.1010  0.1729  1374.9572  0.097094 -436.668811 -436.658707 -436.657763 -436.706399  33.146 -1489.577727 -1495.680879 -1503.384807 -1396.772911
52646    gdb_52647               CC#CC(C)C(=O)C=O       3.29959    0.822060    0.739450   1.2436   78.90 -0.2438 -0.0977  0.1461  1573.0100  0.131336 -421.821654 -421.810942 -421.809998 -421.859656  35.371 -1733.749636 -1742.137549 -1751.620465 -1621.456273
52647    gdb_52648               CC#CC(O)C(=O)C=O       2.00361    1.132660    0.863640   2.0970   72.12 -0.2550 -0.1069  0.1481  1377.7295  0.107852 -457.744486 -457.734172 -457.733228 -457.782226  33.880 -1548.992789 -1555.852717 -1564.149641 -1449.649956
52648    gdb_52649               CC#CC(C)C(C)(C)C       2.46814    0.948530    0.824730   0.2503   97.70 -0.2404  0.0598  0.3002  1598.5421  0.224905 -352.350383 -352.338256 -352.337312 -352.389570  43.836 -2337.513068 -2352.122733 -2366.349617 -2172.991503
52649    gdb_52650               CC#CC(C)C(C)(C)O       2.52565    0.956650    0.831200   1.2402   90.77 -0.2396  0.0549  0.2945  1554.0482  0.200983 -388.278705 -388.266710 -388.265765 -388.316541  42.892 -2156.201245 -2169.116008 -2182.156272 -2003.946854
52650    gdb_52651               CC#CC(O)C(C)(C)C       2.56024    0.950240    0.834030   1.9502   90.53 -0.2476  0.0388  0.2864  1550.2232  0.201171 -388.276996 -388.265033 -388.264088 -388.315153  42.772 -2155.128832 -2168.063675 -2181.103940 -2003.075871
52651    gdb_52652               CC#CC(O)C(C)(C)O       2.71935    0.954290    0.833310   2.4929   83.83 -0.2470  0.0334  0.2804  1508.8254  0.177874 -424.207714 -424.196155 -424.195211 -424.245847  41.217 -1975.320521 -1986.731145 -1998.586045 -1836.367438
52652    gdb_52653                CC#CC(C)C(C)C#C       3.36414    0.816070    0.680860   0.8651   94.59 -0.2429  0.0457  0.2887  1690.0225  0.178405 -349.908637 -349.897216 -349.896272 -349.946232  40.301 -2060.998717 -2072.497192 -2084.352092 -1922.220082
52653    gdb_52654                CC#CC(C)C(C)C#N       3.35305    0.819300    0.682960   4.3979   88.98 -0.2590  0.0284  0.2874  1658.6185  0.168180 -366.017552 -366.006489 -366.005545 -366.054880  38.219 -1980.739689 -1991.573631 -2002.835536 -1848.170882
52654    gdb_52655                CC#CC(C)C(N)C#N       3.39117    0.830420    0.690630   5.0073   85.48 -0.2558  0.0187  0.2746  1623.3014  0.157267 -382.058884 -382.047933 -382.046989 -382.096296  37.750 -1858.071719 -1868.086763 -1878.755671 -1731.932998
52655    gdb_52656                CC#CC(C)C(O)C#C       3.46789    0.822410    0.687840   1.2068   87.51 -0.2423  0.0279  0.2702  1643.9026  0.154669 -385.829285 -385.818016 -385.817072 -385.867095  39.119 -1874.871390 -1884.687513 -1895.356422 -1749.342607
52656    gdb_52657                CC#CC(C)C(O)C#N       3.46986    0.823880    0.688940   3.8231   82.04 -0.2588  0.0082  0.2670  1614.4305  0.144310 -401.935788 -401.924872 -401.923928 -401.973379  37.108 -1793.098810 -1802.247264 -1812.323176 -1673.809976
52657    gdb_52658                CC#CC(N)C(C)C#N       3.37546    0.828120    0.691060   4.2382   85.51 -0.2495  0.0208  0.2703  1626.4397  0.157179 -382.060016 -382.049022 -382.048078 -382.098010  37.802 -1858.782059 -1868.770120 -1879.439028 -1733.008548
52658    gdb_52659                CC#CC(N)C(N)C#N       3.45622    0.824290    0.692760   3.1170   82.35 -0.2467  0.0159  0.2626  1609.0683  0.146202 -398.100178 -398.089261 -398.088317 -398.137552  37.460 -1735.379905 -1744.527103 -1754.603015 -1615.594712
52659    gdb_52660                CC#CC(N)C(O)C#N       3.50999    0.830860    0.695620   3.2443   78.66 -0.2507  0.0031  0.2538  1584.0816  0.133372 -417.977936 -417.967140 -417.966196 -418.015855  36.665 -1670.942888 -1679.277462 -1688.760378 -1558.237251
52660    gdb_52661                CC#CC(O)C(C)C#C       3.48188    0.818830    0.687180   2.4645   87.43 -0.2486  0.0309  0.2795  1645.9811  0.154621 -385.830036 -385.818756 -385.817812 -385.867718  39.194 -1875.342649 -1885.151870 -1895.820778 -1749.733545
52661    gdb_52662                CC#CC(O)C(C)C#N       3.47685    0.820380    0.688700   5.9629   81.94 -0.2690  0.0146  0.2836  1616.6047  0.144417 -401.938649 -401.927748 -401.926804 -401.976188  37.080 -1794.894113 -1804.051979 -1814.127891 -1675.572649
52662    gdb_52663                CC#CC(O)C(N)C#N       2.46713    0.983200    0.832590   2.1667   77.16 -0.2655  0.0188  0.2843  1449.0796  0.134060 -417.984633 -417.974077 -417.973133 -418.021792  36.181 -1675.145316 -1683.630492 -1693.113408 -1561.962772
52663    gdb_52664                CC#CC(O)C(O)C#C       3.60763    0.824400    0.693660   1.0471   80.57 -0.2469  0.0216  0.2685  1600.1627  0.130854 -421.750667 -421.739505 -421.738561 -421.789433  38.023 -1689.204655 -1697.310189 -1706.793105 -1577.390709
52664    gdb_52665                CC#CC(O)C(O)C#N       1.86369    1.197200    0.885590   3.1987   73.28 -0.2758  0.0050  0.2808  1363.1184  0.121449 -437.861539 -437.851274 -437.850330 -437.898071  35.132 -1610.173661 -1617.952890 -1626.842810 -1503.335234
52665    gdb_52666                CC#CC(C)C(C)C=O       3.19021    0.787490    0.669480   2.9785   89.25 -0.2425 -0.0217  0.2208  1715.4605  0.178162 -387.086025 -387.074529 -387.073585 -387.124539  39.196 -2035.635431 -2047.086215 -2058.941115 -1897.177453
52666    gdb_52667                CC#CC(C)C(O)C=O       3.24551    0.815500    0.676270   2.3483   82.43 -0.2449 -0.0428  0.2021  1658.9460  0.155064 -423.010928 -423.000002 -422.999058 -423.048908  37.339 -1852.178155 -1862.208886 -1872.877794 -1726.500025
52667    gdb_52668                CC#CC(C)N(C)C=O       2.56757    0.849850    0.750350   4.2006   86.29 -0.2420  0.0280  0.2700  1621.4748  0.167968 -403.152305 -403.141125 -403.140181 -403.190568  37.792 -1928.622556 -1939.382453 -1950.644357 -1796.384447
52668    gdb_52669                CC#CC(O)C(C)C=O       3.20812    0.789960    0.682800   3.8356   81.97 -0.2431 -0.0184  0.2247  1669.0640  0.154658 -423.009799 -422.998566 -422.997622 -423.047999  37.963 -1851.469697 -1861.307783 -1871.976691 -1725.929619
52669    gdb_52670                CC#CC(O)C(O)C=O       3.46001    0.809100    0.678100   3.0328   75.13 -0.2515 -0.0393  0.2122  1619.1764  0.131403 -458.936460 -458.925716 -458.924772 -458.975224  36.172 -1669.115582 -1677.482787 -1686.965703 -1557.044357
52670    gdb_52671               CC#CC(C)C1(C)CC1       2.64370    1.006490    0.818760   0.3105   94.26 -0.2409  0.0603  0.3012  1535.5778  0.203046 -351.129244 -351.118182 -351.117237 -351.166923  39.934 -2199.088975 -2212.589831 -2225.630096 -2046.992089
52671    gdb_52672               CC#CC(C)C1(C)CO1       2.67550    0.919990    0.834190   2.0382   87.04 -0.2443  0.0549  0.2992  1526.3141  0.178908 -387.056868 -387.045910 -387.044966 -387.097438  38.416 -2017.339151 -2029.127535 -2040.982435 -1880.171331
52672    gdb_52673               CC#CC(C)C1(O)CC1       2.67691    1.011280    0.818400   1.5612   86.89 -0.2415  0.0565  0.2980  1486.8329  0.179340 -387.055245 -387.044488 -387.043544 -387.092413  38.810 -2016.320704 -2028.235217 -2040.090117 -1877.018098
52673    gdb_52674               CC#CC(O)C1(C)CC1       2.63754    0.938100    0.848900   1.9889   87.48 -0.2487  0.0390  0.2877  1512.7712  0.179333 -387.053735 -387.042765 -387.041821 -387.091175  38.899 -2015.373165 -2027.154019 -2039.008919 -1876.241242
52674    gdb_52675               CC#CC(O)C1(C)CN1       2.82353    0.969890    0.834710   2.8487   83.97 -0.2346  0.0311  0.2657  1478.0899  0.168284 -403.097335 -403.086583 -403.085639 -403.134440  37.837 -1894.128386 -1905.156857 -1916.418761 -1761.163622
52675    gdb_52676               CC#CC(O)C1(C)CO1       2.88234    0.981530    0.835500   1.7622   80.02 -0.2511  0.0405  0.2916  1454.0820  0.155874 -422.981606 -422.971244 -422.970300 -423.018359  36.682 -1833.778336 -1844.162982 -1854.831890 -1707.330252
52676    gdb_52677               CC#CC(O)C1(O)CC1       2.74327    0.967920    0.861120   2.4800   80.27 -0.2527  0.0411  0.2938  1450.3741  0.156171 -422.981174 -422.970822 -422.969877 -423.018159  37.091 -1833.507252 -1843.898173 -1854.566454 -1707.204750
52677    gdb_52678                 CC#CC(C)C1CC1C       1.88270    1.160390    0.844820   0.3570   94.44 -0.2398  0.0615  0.3014  1522.7447  0.203325 -351.126112 -351.114949 -351.114005 -351.164118  39.637 -2197.123617 -2210.561095 -2223.601987 -2045.231926
52678    gdb_52679                 CC#CC(C)C1CC1O       3.17892    0.807600    0.696730   1.4393   88.22 -0.2354  0.0653  0.3007  1685.9825  0.179663 -387.051653 -387.040756 -387.039812 -387.089613  38.432 -2014.066692 -2025.893354 -2037.748254 -1875.261073
52679    gdb_52680                 CC#CC(C)C1CN1C       3.17804    0.814750    0.698430   1.2579   92.61 -0.2202  0.0577  0.2779  1707.7185  0.191406 -367.159232 -367.148160 -367.147216 -367.198184  38.749 -2069.302544 -2081.907945 -2094.355841 -1924.381850
52680    gdb_52681                 CC#CC(C)C1OC1C       1.92332    1.205920    0.843600   1.6127   87.47 -0.2437  0.0589  0.3027  1475.0557  0.179119 -387.051633 -387.040671 -387.039727 -387.089524  38.052 -2014.054141 -2025.840015 -2037.694915 -1875.205225
52681    gdb_52682                 CC#CC(C)N1CC1C       1.98382    1.165890    0.871090   1.5737   91.85 -0.2194  0.0516  0.2710  1474.7680  0.191303 -367.161655 -367.150663 -367.149719 -367.199626  38.852 -2070.822998 -2083.478600 -2095.926496 -1925.286718
52682    gdb_52683                 CC#CC(O)C1CC1C       3.39286    0.788880    0.683660   1.7598   88.70 -0.2455  0.0407  0.2863  1722.5956  0.179549 -387.050984 -387.039907 -387.038963 -387.089812  38.575 -2013.646888 -2025.360599 -2037.215499 -1875.385948
52683    gdb_52684                 CC#CC(O)C1CC1O       1.93020    1.272050    0.879250   1.9984   79.54 -0.2336  0.0277  0.2613  1376.6959  0.156429 -422.972895 -422.962530 -422.961586 -423.009211  36.934 -1828.312105 -1838.694869 -1849.363777 -1701.589800
52684    gdb_52685                 CC#CC(O)C1CN1C       3.49236    0.806920    0.696730   2.0653   85.81 -0.2236  0.0345  0.2581  1670.0423  0.167831 -403.082269 -403.071419 -403.070475 -403.120731  37.532 -1884.674336 -1895.641311 -1906.903215 -1752.561101
52685    gdb_52686                 CC#CC(O)C1NC1C       3.41948    0.792220    0.686840   2.4852   85.39 -0.2392  0.0376  0.2767  1700.5211  0.168277 -403.093614 -403.082686 -403.081742 -403.131461  37.747 -1891.793425 -1902.711454 -1913.973359 -1759.294273
52686    gdb_52687                 CC#CC(O)C1OC1C       3.31636    0.804800    0.698530   1.5443   81.72 -0.2498  0.0302  0.2800  1668.7256  0.155245 -422.976339 -422.965395 -422.964451 -423.014785  37.103 -1830.473246 -1840.492682 -1851.161590 -1705.087535
52687    gdb_52688                 CC#CC(C)C1CCC1       2.75585    0.869150    0.690410   0.1917   95.21 -0.2385  0.0625  0.3010  1717.6139  0.204300 -351.130529 -351.119835 -351.118891 -351.168224  38.061 -2199.895324 -2213.627104 -2226.667996 -2047.808478
52688    gdb_52689                 CC#CC(C)C1CCO1       2.96104    0.880360    0.710180   1.8237   87.74 -0.2369  0.0551  0.2920  1640.7986  0.180628 -387.054804 -387.044300 -387.043356 -387.092648  36.303 -2016.043972 -2028.117246 -2039.972146 -1877.165563
52689    gdb_52690                 CC#CC(C)C1COC1       2.81340    0.878110    0.699580   2.0852   87.31 -0.2422  0.0554  0.2976  1651.4272  0.180541 -387.048456 -387.037887 -387.036942 -387.086683  36.205 -2012.060545 -2024.093030 -2035.947303 -1873.422472
52690    gdb_52691                 CC#CC(O)C1CCC1       2.87896    0.861780    0.692640   1.9181   88.05 -0.2456  0.0394  0.2850  1677.2514  0.180783 -387.053182 -387.042728 -387.041784 -387.090215  36.864 -2015.026153 -2027.130801 -2038.985701 -1875.638834
52691    gdb_52692                 CC#CC(O)C1CCO1       3.66237    0.836090    0.771720   1.4082   80.72 -0.2432  0.0440  0.2871  1560.5864  0.157489 -422.978080 -422.968055 -422.967111 -423.017241  34.578 -1831.565739 -1842.161856 -1852.830764 -1706.628697
52692    gdb_52693                 CC#CC(O)C1COC1       3.01497    0.866410    0.705990   3.2343   80.22 -0.2432  0.0315  0.2747  1606.6813  0.157031 -422.971112 -422.960814 -422.959870 -423.008910  34.971 -1827.193256 -1837.618063 -1848.286971 -1701.400920
52693    gdb_52694                CC#CC(C)CC(C)=O       3.51467    0.673750    0.609430   2.6133   88.86 -0.2365 -0.0126  0.2239  1905.3742  0.178011 -387.099598 -387.087979 -387.087035 -387.139197  39.330 -2044.152611 -2055.526211 -2067.381111 -1906.375480
52694    gdb_52695                CC#CC(C)CC(N)=O       3.71722    0.670230    0.618840   3.4892   85.19 -0.2367  0.0297  0.2664  1855.2051  0.167853 -403.171042 -403.159545 -403.158601 -403.210509  38.988 -1940.380192 -1950.941169 -1962.203073 -1808.897604
52695    gdb_52696                CC#CC(C)NC(C)=O       3.08622    0.734790    0.644920   3.7764   86.61 -0.2375  0.0317  0.2692  1811.5466  0.167309 -403.168546 -403.156872 -403.155928 -403.209374  38.803 -1938.813930 -1949.263837 -1960.525741 -1808.185381
52696    gdb_52697                CC#CC(C)NC(N)=O       3.39098    0.721200    0.642990   3.7400   82.30 -0.2388  0.0474  0.2862  1780.5829  0.157236 -419.229713 -419.218645 -419.217701 -419.268230  38.177 -1828.592601 -1838.533599 -1849.202507 -1702.891254
52697    gdb_52698                CC#CC(C)OC(C)=N       3.16568    0.757900    0.666800   1.2233   87.07 -0.2434  0.0311  0.2745  1771.9424  0.167376 -403.142359 -403.131141 -403.130196 -403.180846  38.213 -1922.381352 -1933.117403 -1944.378680 -1790.283805
52698    gdb_52699                CC#CC(C)OC(C)=O       3.18670    0.756350    0.668540   2.2255   82.54 -0.2511  0.0162  0.2673  1749.8040  0.154881 -423.047710 -423.036459 -423.035515 -423.087118  37.337 -1875.259191 -1885.085982 -1895.754890 -1750.477144
52699    gdb_52700                CC#CC(C)OC(N)=O       3.31850    0.755050    0.672310   2.5928   78.60 -0.2493  0.0388  0.2880  1710.9633  0.144757 -439.112067 -439.101249 -439.100305 -439.150431  36.891 -1767.039616 -1776.248938 -1786.324850 -1647.979824
52700    gdb_52701        CC#CC([NH3+])CC([O-])=O       3.97432    0.692430    0.605270   6.8408   78.42 -0.2461  0.0189  0.2650  1795.4694  0.146562 -439.099620 -439.089500 -439.088556 -439.136701  35.060 -1759.229012 -1768.876335 -1778.952247 -1639.364125
52701    gdb_52702                CC#CC(O)CC(C)=O       3.99078    0.669610    0.637910   4.1552   82.39 -0.2380 -0.0119  0.2261  1820.1105  0.154780 -423.020582 -423.009342 -423.008398 -423.059059  37.973 -1858.236127 -1868.069820 -1878.738728 -1732.869869
52702    gdb_52703                CC#CC(O)CC(N)=O       3.89256    0.695590    0.605610   4.1982   78.61 -0.2351  0.0209  0.2559  1802.8922  0.145184 -439.095570 -439.084867 -439.083923 -439.133257  36.973 -1756.687600 -1765.969086 -1776.044998 -1637.202984
52703    gdb_52704                 CC#CC(C)CC(C)C       2.98156    0.654120    0.605750   0.0694   99.05 -0.2382  0.0614  0.2996  2030.0529  0.225679 -352.350002 -352.337847 -352.336903 -352.389283  42.816 -2337.273987 -2351.866081 -2366.092966 -2172.811408
52704    gdb_52705                 CC#CC(C)CC(C)O       3.06294    0.657990    0.609330   1.4574   91.92 -0.2368  0.0629  0.2997  1970.8740  0.202091 -388.277594 -388.265656 -388.264712 -388.316802  41.639 -2155.504083 -2168.454613 -2181.495505 -2004.110634
52705    gdb_52706                 CC#CC(C)OC(C)C       2.01528    0.909970    0.738000   1.3512   91.77 -0.2456  0.0477  0.2933  1721.7930  0.201262 -388.273843 -388.261876 -388.260932 -388.313221  41.466 -2153.150296 -2166.082629 -2179.123521 -2001.863524
52706    gdb_52707                 CC#CC(O)CC(C)C       3.22225    0.647820    0.609530   1.7625   92.05 -0.2469  0.0401  0.2869  1989.8175  0.201966 -388.274835 -388.262867 -388.261923 -388.314226  41.630 -2153.772785 -2166.704491 -2179.745383 -2002.494171
52707    gdb_52708                 CC#CC(O)CC(C)O       3.33154    0.648890    0.613670   3.1355   84.90 -0.2442  0.0404  0.2846  1932.0193  0.178515 -424.201626 -424.190009 -424.189065 -424.240108  40.395 -1971.500246 -1982.874474 -1994.729374 -1832.766164
52708    gdb_52709                 CC#CC(C)CC1CC1       3.99985    0.646590    0.586710   0.0927   95.70 -0.2383  0.0647  0.3030  1981.0113  0.203789 -351.126125 -351.115125 -351.114180 -351.164444  38.983 -2197.131775 -2210.671536 -2223.711801 -2045.436494
52709    gdb_52710                 CC#CC(C)CC1CO1       3.62132    0.670530    0.605740   1.7375   88.69 -0.2417  0.0607  0.3024  1897.1986  0.179763 -387.049198 -387.038382 -387.037437 -387.087688  37.261 -2012.526157 -2024.403647 -2036.257920 -1874.053118
52710    gdb_52711                 CC#CC(C)CN1CC1       4.01389    0.674190    0.608980   1.1078   92.65 -0.2324  0.0647  0.2971  1899.4892  0.192064 -367.160304 -367.149496 -367.148552 -367.198318  37.910 -2069.975233 -2082.746297 -2095.194193 -1924.465937
52711    gdb_52712                 CC#CC(C)OC1CC1       4.03446    0.698350    0.624030   0.9190   89.45 -0.2357  0.0463  0.2821  1855.4877  0.179123 -387.041329 -387.030569 -387.029625 -387.079330  37.690 -2007.588289 -2019.500920 -2031.355820 -1868.808398
52712    gdb_52713                 CC#CC(O)CC1CC1       4.32639    0.652010    0.598100   1.7910   88.53 -0.2453  0.0417  0.2870  1920.7503  0.179930 -387.049541 -387.038681 -387.037737 -387.087961  37.878 -2012.741393 -2024.591273 -2036.446173 -1874.224428
52713    gdb_52714                 CC#CC(O)CC1CN1       3.85987    0.656770    0.600320   3.5622   85.12 -0.2397  0.0354  0.2751  1898.5314  0.168969 -403.090146 -403.079540 -403.078596 -403.127786  36.789 -1889.617224 -1900.737311 -1911.999215 -1756.988177
52714    gdb_52715                 CC#CC(O)CC1CO1       3.97839    0.659890    0.603870   3.2727   81.63 -0.2506  0.0356  0.2861  1867.8177  0.156145 -422.973300 -422.962753 -422.961809 -423.011449  36.069 -1828.566246 -1838.834803 -1849.503711 -1702.994165
52715    gdb_52716                 CC#CC(O)CN1CC1       4.44760    0.677490    0.617280   2.5862   85.72 -0.2306  0.0393  0.2699  1844.5770  0.168303 -403.083651 -403.073063 -403.072119 -403.121160  36.774 -1885.541553 -1896.672935 -1907.934839 -1752.830302
52716    gdb_52717                  CC#CC(C)CCC#C       3.21799    0.617910    0.535960   0.8700   94.82 -0.2426  0.0475  0.2901  2074.1037  0.178665 -349.906597 -349.895123 -349.894178 -349.945517  39.713 -2059.718599 -2071.183816 -2083.038088 -1921.771413
52717    gdb_52718                  CC#CC(C)CCC#N       3.25742    0.615170    0.534790   4.2834   89.63 -0.2541  0.0297  0.2838  2041.4054  0.168509 -366.015309 -366.004228 -366.003284 -366.054013  37.561 -1979.332186 -1990.154834 -2001.416738 -1847.626832
52718    gdb_52719                  CC#CC(C)NCC#N       3.17718    0.649550    0.556460   4.5720   86.61 -0.2448  0.0165  0.2612  1961.8841  0.156882 -382.046886 -382.035929 -382.034985 -382.085289  37.003 -1850.542866 -1860.554145 -1871.223053 -1725.026006
52719    gdb_52720                  CC#CC(C)OCC#C       3.05369    0.681800    0.578690   1.3211   88.66 -0.2461  0.0232  0.2693  1926.3076  0.154094 -385.816287 -385.804986 -385.804042 -385.855789  38.187 -1866.715028 -1876.511071 -1887.179979 -1742.247991
52720    gdb_52721                  CC#CC(C)OCC#N       3.03614    0.685090    0.578300   4.8432   83.49 -0.2587  0.0031  0.2617  1891.2894  0.143825 -401.922343 -401.911442 -401.910498 -401.961236  36.108 -1784.661951 -1793.819818 -1803.895730 -1666.190135
52721    gdb_52722                  CC#CC(O)CCC#C       3.59131    0.609630    0.539610   2.1649   87.64 -0.2492  0.0350  0.2841  2029.9023  0.155061 -385.831539 -385.820340 -385.819395 -385.870141  38.486 -1876.285795 -1886.145844 -1896.814125 -1751.254000
52722    gdb_52723                  CC#CC(O)CCC#N       3.67599    0.606110    0.538900   4.7216   82.58 -0.2642  0.0239  0.2881  1996.2756  0.144912 -401.940585 -401.929794 -401.928849 -401.978900  36.316 -1796.108971 -1805.335863 -1815.411147 -1677.274454
52723    gdb_52724                  CC#CC(C)CCC=O       3.50331    0.570740    0.511710   2.9072   90.09 -0.2448 -0.0217  0.2231  2147.9918  0.178591 -387.084480 -387.073019 -387.072075 -387.124056  38.451 -2034.665930 -2046.138677 -2057.993577 -1896.874366
52724    gdb_52725                  CC#CC(C)CNC=O       3.87227    0.640100    0.621920   3.5436   86.15 -0.2436  0.0292  0.2728  1871.9461  0.168575 -403.157987 -403.146829 -403.145884 -403.197224  37.583 -1932.188062 -1942.961764 -1954.223041 -1800.561147
52725    gdb_52726                  CC#CC(C)COC=N       4.62709    0.580900    0.533230   3.5604   88.05 -0.2522  0.0219  0.2741  2071.1778  0.167802 -403.126722 -403.115382 -403.114437 -403.167111  37.512 -1912.568993 -1923.228489 -1934.489765 -1781.664968
52726    gdb_52727                  CC#CC(C)COC=O       5.03762    0.582720    0.546950   4.3425   82.89 -0.2578  0.0068  0.2645  1998.9825  0.155732 -423.030208 -423.019203 -423.018259 -423.069684  36.431 -1864.276528 -1874.257686 -1884.926594 -1739.537152
52727    gdb_52728                  CC#CC(C)NCC=O       3.52517    0.591580    0.521810   3.1519   86.67 -0.2346 -0.0244  0.2101  2090.2899  0.166963 -403.120126 -403.108789 -403.107844 -403.159395  37.983 -1908.429944 -1919.091322 -1930.352598 -1776.823109
52728    gdb_52729                  CC#CC(C)OCC=O       3.42671    0.618840    0.538410   3.3251   82.81 -0.2520 -0.0273  0.2247  2022.2832  0.153787 -422.997867 -422.986514 -422.985570 -423.037805  37.153 -1843.982260 -1853.745045 -1864.413953 -1719.532792
52729    gdb_52730                  CC#CC(O)CCC=O       3.81554    0.567230    0.511870   4.0103   83.15 -0.2466 -0.0182  0.2283  2108.1589  0.154971 -423.009270 -422.998073 -422.997129 -423.048817  37.227 -1851.137745 -1860.998421 -1871.667329 -1726.442921
52730    gdb_52731                  CC#CC(O)CNC=O       3.45154    0.657720    0.569850   4.1079   79.98 -0.2483  0.0220  0.2702  1906.4443  0.145181 -439.083395 -439.072618 -439.071674 -439.122355  36.108 -1749.047678 -1758.282728 -1768.358640 -1630.361881
52731    gdb_52732                  CC#CC(O)COC=N       5.76226    0.609520    0.574020   5.3816   80.91 -0.2494  0.0246  0.2741  1915.5288  0.144465 -439.048647 -439.037841 -439.036896 -439.087226  36.183 -1727.242995 -1736.459848 -1746.535132 -1608.318117
52732    gdb_52733                  CC#CC(O)COC=O       5.80463    0.606820    0.573710   6.1608   75.92 -0.2660  0.0132  0.2793  1886.2365  0.132363 -458.952560 -458.942012 -458.941068 -458.990318  35.113 -1679.218477 -1687.708673 -1697.191589 -1566.515978
52733    gdb_52734                 CC#CC(C=O)C#CC       1.75082    0.910730    0.624420   3.0371   88.43 -0.2405 -0.0297  0.2108  1798.3165  0.131113 -384.647188 -384.635902 -384.634958 -384.687585  36.179 -1760.946504 -1768.974854 -1778.457770 -1650.412048
52734    gdb_52735               CC#CC(C=O)C(C)=O       2.44246    0.979150    0.757760   1.8773   79.86 -0.2456 -0.0538  0.1918  1523.6777  0.130635 -421.829615 -421.818780 -421.817835 -421.868075  35.668 -1738.745235 -1747.055965 -1756.538253 -1626.739271
52735    gdb_52736               CC#CC(C=O)C(N)=O       2.59219    0.997600    0.746530   1.6184   75.54 -0.2512 -0.0495  0.2017  1488.2617  0.121005 -437.902858 -437.892659 -437.891715 -437.939812  34.586 -1636.101706 -1643.922350 -1652.812270 -1529.528087
52736    gdb_52737                CC#CC(C=O)C(C)C       2.00067    1.034960    0.715280   2.8951   89.49 -0.2404 -0.0246  0.2157  1632.5632  0.178103 -387.086095 -387.074594 -387.073649 -387.124646  39.232 -2035.679357 -2047.127003 -2058.981276 -1897.244596
52737    gdb_52738                CC#CC(C=O)C(C)O       2.61561    0.926830    0.817350   2.7827   81.80 -0.2468 -0.0387  0.2080  1517.0064  0.155300 -423.013014 -423.002159 -423.001215 -423.051021  37.293 -1853.487138 -1863.562423 -1874.231331 -1727.825951
52738    gdb_52739                CC#CC(C=O)N(C)C       2.56298    0.948260    0.814870   2.2774   85.77 -0.2020 -0.0260  0.1760  1526.8022  0.166523 -403.111899 -403.100636 -403.099692 -403.149976  38.159 -1903.267427 -1913.975241 -1925.237145 -1770.912602
52739    gdb_52740                CC#CC(C=O)C1CC1       2.11064    1.006140    0.715440   2.9033   86.28 -0.2393 -0.0233  0.2160  1603.0291  0.156136 -385.860678 -385.850264 -385.849320 -385.898630  35.439 -1894.570780 -1904.923424 -1915.592332 -1769.131104
52740    gdb_52741                CC#CC(C=O)C1CN1       2.32404    0.969190    0.717290   3.4549   82.42 -0.2479 -0.0328  0.2151  1577.4436  0.144909 -401.900047 -401.889753 -401.888809 -401.939710  34.436 -1770.671011 -1780.209775 -1790.285687 -1652.682376
52741    gdb_52742                CC#CC(C=O)C1CO1       2.09217    1.020970    0.719740   4.2994   78.94 -0.2459 -0.0302  0.2157  1554.6781  0.132095 -421.780967 -421.770789 -421.769845 -421.819618  33.689 -1708.218177 -1716.941180 -1726.424096 -1596.332068
52742    gdb_52743                CC#CC(C=O)N1CC1       1.72332    1.303400    0.818240   3.9044   82.27 -0.2398 -0.0279  0.2119  1433.0195  0.144318 -401.891891 -401.881670 -401.880726 -401.929727  34.459 -1765.553047 -1775.137620 -1785.213532 -1646.417954
52743    gdb_52744                 CC#CC(CC#C)C#C       2.89332    0.827580    0.664510   1.1501   89.31 -0.2496  0.0302  0.2799  1674.1658  0.131181 -347.458075 -347.447344 -347.446400 -347.495826  37.131 -1778.952247 -1787.329492 -1796.812408 -1667.013427
52744    gdb_52745                 CC#CC(CC#C)C#N       3.00436    0.825590    0.668510   4.2139   84.42 -0.2683  0.0114  0.2798  1646.0374  0.120921 -363.565058 -363.554696 -363.553752 -363.602647  35.010 -1697.480871 -1705.200487 -1714.090407 -1591.817768
52745    gdb_52746                 CC#CC(CC#N)C#C       2.90846    0.827950    0.665310   4.5599   84.10 -0.2664  0.0141  0.2805  1643.9523  0.120938 -363.565440 -363.555078 -363.554134 -363.603365  34.995 -1697.720579 -1705.440195 -1714.330115 -1592.268319
52746    gdb_52747                 CC#CC(CC#N)C#N       2.94878    0.828550    0.667750   6.5554   79.19 -0.2861 -0.0056  0.2805  1619.6344  0.110568 -379.669738 -379.659732 -379.658788 -379.707158  32.992 -1614.564342 -1621.618170 -1629.915094 -1515.172564
52747    gdb_52748                 CC#CC(CC#C)C=O       2.92244    0.819280    0.661290   3.0574   85.48 -0.2444 -0.0293  0.2151  1670.4647  0.131073 -384.639880 -384.629106 -384.628161 -384.678547  36.007 -1756.360668 -1764.710303 -1774.192591 -1644.740622
52748    gdb_52749                 CC#CC(CC#N)C=O       2.84738    0.822140    0.659340   5.9992   80.29 -0.2594 -0.0446  0.2148  1646.8329  0.120743 -400.745752 -400.735336 -400.734391 -400.784381  33.963 -1674.192129 -1681.877232 -1690.766525 -1568.925612
52749    gdb_52750                 CC#CC(CC=O)C#C       2.39211    0.826010    0.632410   2.9212   84.31 -0.2467 -0.0277  0.2190  1728.3970  0.131028 -384.635375 -384.624593 -384.623649 -384.674061  35.998 -1753.533740 -1761.878355 -1771.361271 -1641.925617
52750    gdb_52751                 CC#CC(CC=O)C#N       2.46879    0.821570    0.634960   4.0980   79.36 -0.2625 -0.0420  0.2205  1702.6610  0.120695 -400.741315 -400.730883 -400.729939 -400.779903  33.964 -1671.407872 -1679.082935 -1687.972855 -1566.115627
52751    gdb_52752                 CC#CC(NC=O)C#C       1.95450    1.010660    0.718530   3.7759   81.84 -0.2520  0.0185  0.2705  1571.9091  0.120782 -400.705533 -400.695067 -400.694123 -400.743669  35.095 -1648.954345 -1656.608072 -1665.497992 -1543.378466
52752    gdb_52753                 CC#CC(OC=N)C#C       2.38484    0.887870    0.670180   3.3624   83.45 -0.2629  0.0007  0.2637  1655.5615  0.119941 -400.670674 -400.660148 -400.659204 -400.708866  35.027 -1627.080009 -1634.696086 -1643.586006 -1521.539270
52753    gdb_52754                 CC#CC(OC=N)C#N       2.41427    0.887470    0.671920   4.0725   78.61 -0.2799 -0.0193  0.2606  1631.2219  0.109402 -416.774334 -416.764126 -416.763182 -416.812449  33.104 -1543.523420 -1550.449865 -1558.746789 -1444.311737
52754    gdb_52755                 CC#CC(OC=O)C#C       1.85521    1.008220    0.677380   4.2817   79.06 -0.2710 -0.0054  0.2655  1609.7296  0.107765 -420.574008 -420.563734 -420.562789 -420.612200  33.958 -1578.692162 -1585.577819 -1593.874115 -1479.888988
52755    gdb_52756                 CC#CC(OC=O)C#N       1.91736    0.990940    0.677280   5.1156   74.08 -0.2898 -0.0265  0.2633  1588.3154  0.097237 -436.676651 -436.666704 -436.665760 -436.714660  32.032 -1494.497397 -1500.699069 -1508.402997 -1401.956762
52756    gdb_52757                 CC#CC(CC=O)C=O       2.34083    0.813850    0.623490   3.9274   80.24 -0.2533 -0.0458  0.2075  1740.7342  0.130795 -421.816151 -421.805279 -421.804335 -421.856009  34.963 -1730.296454 -1738.583966 -1748.066882 -1619.167748
52757    gdb_52758                 CC#CC(NC=O)C=O       1.85841    1.080400    0.737030   2.8086   76.55 -0.2559 -0.0437  0.2122  1525.6679  0.121000 -437.890433 -437.880156 -437.879212 -437.928650  33.685 -1628.304906 -1636.076605 -1644.966525 -1522.523832
52758    gdb_52759                 CC#CC(OC=N)C=O       2.19926    0.891700    0.659210   2.6414   79.60 -0.2529 -0.0475  0.2054  1668.6837  0.119756 -437.853182 -437.842568 -437.841624 -437.892609  34.057 -1604.929569 -1612.489797 -1621.379717 -1499.907780
52759    gdb_52760                 CC#CC(OC=O)C=O       2.90548    0.835390    0.678190   5.8715   73.83 -0.2649 -0.0510  0.2139  1610.8278  0.107709 -457.756474 -457.746314 -457.745370 -457.794665  32.856 -1556.515367 -1563.471931 -1571.768855 -1457.455541
52760    gdb_52761               CC#CC1(C)C(C)C1C       1.98905    1.082110    0.975420   0.1760   96.21 -0.2215  0.0618  0.2833  1467.2609  0.202422 -351.136398 -351.124842 -351.123898 -351.174026  40.879 -2203.578175 -2216.769041 -2229.809933 -2051.449285
52761    gdb_52762               CC#CC1(C)C(C)C1O       2.04988    1.124260    0.992270   1.7322   88.97 -0.2322  0.0466  0.2788  1398.6446  0.178716 -387.061082 -387.049834 -387.048890 -387.097926  39.613 -2019.983474 -2031.589880 -2043.444780 -1880.477556
52762    gdb_52763               CC#CC1(C)C(C)N1C       2.08491    1.103510    0.982780   1.5557   93.12 -0.2108  0.0473  0.2581  1427.8902  0.190258 -367.170682 -367.159231 -367.158287 -367.208386  40.149 -2076.487522 -2088.855097 -2101.302993 -1930.783697
52763    gdb_52764               CC#CC1(C)C(O)C1O       2.13423    1.152880    0.985410   2.1419   81.78 -0.2231  0.0427  0.2658  1347.7090  0.155764 -422.984051 -422.973505 -422.972561 -423.020326  37.621 -1835.312595 -1845.581780 -1856.250688 -1708.564562
52764    gdb_52765               CC#CC1(O)C(C)C1C       2.03682    1.069610    0.976310   1.6522   88.92 -0.2228  0.0425  0.2652  1430.4908  0.178585 -387.059127 -387.047846 -387.046902 -387.096817  39.715 -2018.756694 -2030.342393 -2042.197293 -1879.781648
52765    gdb_52766               CC#CC1(O)C(C)C1O       2.10489    1.108020    0.990090   2.3770   81.67 -0.2316  0.0302  0.2618  1363.4529  0.154956 -422.982556 -422.971575 -422.970631 -423.019245  38.447 -1834.374469 -1844.370688 -1855.039596 -1707.886225
52766    gdb_52767               CC#CC1(O)C(O)C1O       2.18846    1.133630    0.982950   2.1421   74.50 -0.2223  0.0254  0.2477  1313.8730  0.131942 -458.904892 -458.894600 -458.893656 -458.941059  36.521 -1649.306378 -1657.957217 -1667.440133 -1535.605512
52767    gdb_52768               CC#CC1(C)C2CC1C2       3.35793    1.054370    0.895290   0.2774   93.04 -0.2353  0.0552  0.2905  1396.6480  0.181832 -349.882003 -349.872673 -349.871728 -349.917249  34.870 -2044.285643 -2057.096239 -2068.950511 -1904.032988
52768    gdb_52769               CC#CC1(C)C2CC1O2       3.45545    1.044410    0.886740   2.2048   85.30 -0.2321  0.0439  0.2760  1365.5508  0.157017 -385.798139 -385.788940 -385.787996 -385.833206  33.892 -1855.326995 -1866.442062 -1877.110970 -1728.076955
52769    gdb_52770               CC#CC1(C)C2CN1C2       3.46426    1.068630    0.911220   1.7128   89.79 -0.2218  0.0377  0.2595  1362.2821  0.170060 -365.905902 -365.896674 -365.895729 -365.940791  34.144 -1910.678309 -1922.663731 -1933.925007 -1776.579008
52770    gdb_52771               CC#CC1(O)C2CC1C2       3.56880    1.047400    0.901110   1.8517   85.76 -0.2396  0.0434  0.2830  1356.2613  0.158157 -385.812365 -385.803304 -385.802360 -385.847419  33.698 -1864.253938 -1875.455601 -1886.124509 -1736.995740
52771    gdb_52772               CC#CC1(O)C2CC1N2       3.61072    1.040850    0.894170   3.1659   82.24 -0.2324  0.0347  0.2671  1341.1282  0.146720 -401.847310 -401.838338 -401.837393 -401.882346  33.036 -1737.578069 -1747.946400 -1758.021684 -1616.685950
52772    gdb_52773               CC#CC1(O)C2CC1O2       3.64714    1.041420    0.893000   3.9428   78.16 -0.2350  0.0319  0.2669  1324.8045  0.133029 -421.720002 -421.710886 -421.709942 -421.755437  32.868 -1669.962091 -1679.351508 -1688.834424 -1556.057913
52773    gdb_52774               CC#CC1(C)C2CCC12       2.42358    1.214670    0.935770   0.0801   92.24 -0.2250  0.0614  0.2864  1367.0017  0.181316 -349.909599 -349.899887 -349.898943 -349.945355  35.712 -2061.602381 -2074.173269 -2086.028169 -1921.669756
52774    gdb_52775               CC#CC1(C)C2CCN12       2.50946    1.229350    0.950800   1.8609   88.79 -0.2190  0.0436  0.2626  1332.1535  0.169513 -365.949046 -365.939449 -365.938505 -365.984613  34.943 -1937.751557 -1949.505428 -1960.767332 -1804.077707
52775    gdb_52776               CC#CC1(C)C2COC12       2.49966    1.219210    0.936820   1.5116   85.23 -0.2195  0.0570  0.2765  1329.1315  0.157117 -385.822512 -385.813031 -385.812087 -385.857962  34.178 -1870.621272 -1881.559381 -1892.228289 -1743.611568
52776    gdb_52777               CC#CC1(O)C2CCC12       2.50759    1.199070    0.935450   1.5997   84.91 -0.2266  0.0407  0.2673  1329.4764  0.157503 -385.830973 -385.821545 -385.820601 -385.866593  34.562 -1875.930625 -1886.901993 -1897.570901 -1749.027598
52777    gdb_52778               CC#CC1(O)C2COC12       2.59500    1.200840    0.935320   0.9407   78.01 -0.2182  0.0344  0.2527  1292.6686  0.133419 -421.743304 -421.734141 -421.733196 -421.778711  32.949 -1684.584306 -1693.944230 -1703.426519 -1570.662557
52778    gdb_52779              CC#CC1(C)CC(=N)O1       3.08205    0.935560    0.815690   3.3754   83.95 -0.2564  0.0225  0.2789  1476.1020  0.145067 -401.933751 -401.923969 -401.923024 -401.971162  34.675 -1791.820574 -1801.680623 -1811.755907 -1672.418789
52779    gdb_52780              CC#CC1(CC(=O)C1)C       3.45422    0.839100    0.766750   3.0522   85.82 -0.2369 -0.0205  0.2164  1552.4069  0.155727 -385.882389 -385.872318 -385.871374 -385.919144  35.916 -1908.194628 -1918.762507 -1929.431415 -1782.003823
52780    gdb_52781              CC#CC1(C)CC(=O)N1       2.92527    0.934460    0.801950   4.1485   82.51 -0.2439  0.0290  0.2729  1483.5221  0.145115 -401.954492 -401.944557 -401.943613 -401.991155  35.201 -1804.835738 -1814.599778 -1824.675690 -1684.964576
52781    gdb_52782              CC#CC1(C)CC(=O)O1       3.09603    0.936760    0.815430   4.6439   78.50 -0.2616  0.0126  0.2742  1452.3527  0.133069 -421.838396 -421.828814 -421.827870 -421.874647  33.661 -1744.255392 -1753.352390 -1762.835306 -1630.863261
52782    gdb_52783              CC#CC1(CC(=O)C1)O       2.76437    0.952670    0.806750   3.6932   78.26 -0.2390 -0.0218  0.2172  1456.7666  0.131822 -421.806855 -421.797006 -421.796062 -421.843693  34.822 -1724.463130 -1733.392584 -1742.875500 -1611.439347
52783    gdb_52784               CC#CC1(C)CC(C)C1       2.86527    0.856980    0.747190   0.0980   96.11 -0.2354  0.0612  0.2967  1674.1194  0.203444 -351.136036 -351.125231 -351.124287 -351.173397  39.225 -2203.351016 -2217.013142 -2230.054034 -2051.054582
52784    gdb_52785               CC#CC1(C)CC(C)O1       2.44615    1.026680    0.825010   1.6337   88.46 -0.2404  0.0390  0.2794  1516.8056  0.179255 -387.063991 -387.053352 -387.052408 -387.102576  37.704 -2021.808898 -2033.797457 -2045.652357 -1883.395472
52785    gdb_52786               CC#CC1(C)CC(O)C1       2.97599    0.846160    0.742880   1.6214   88.32 -0.2386  0.0579  0.2965  1621.0174  0.180001 -387.060496 -387.050007 -387.049063 -387.097133  38.031 -2019.615754 -2031.698439 -2043.553340 -1879.979941
52786    gdb_52787               CC#CC1(O)CC(C)C1       2.19372    1.126710    0.854450   1.7374   87.73 -0.2415  0.0390  0.2805  1460.2509  0.179756 -387.060808 -387.050265 -387.049321 -387.097642  38.033 -2019.811536 -2031.860337 -2043.715237 -1880.299343
52787    gdb_52788               CC#CC1(O)CC(O)C1       2.18206    1.205670    0.890840   2.5498   80.63 -0.2484  0.0272  0.2756  1367.2981  0.156354 -422.985421 -422.975308 -422.974364 -423.021299  36.694 -1836.172283 -1846.713179 -1857.382087 -1709.175129
52788    gdb_52789               CC#CC1(CN(C1)C)O       3.02653    0.896580    0.779880   1.4768   86.24 -0.2119  0.0373  0.2492  1566.5480  0.167966 -403.094238 -403.083762 -403.082817 -403.131039  37.008 -1892.184991 -1903.386654 -1914.647931 -1759.029464
52789    gdb_52790               CC#CC1(C)CC1(C)C       2.67914    0.990380    0.836650   0.1032   96.90 -0.2217  0.0618  0.2835  1534.3238  0.202110 -351.135743 -351.124316 -351.123371 -351.173563  41.129 -2203.167156 -2216.438972 -2229.479236 -2051.158749
52790    gdb_52791               CC#CC1(C)CC1(C)O       2.74817    0.992600    0.841130   1.3705   89.56 -0.2252  0.0557  0.2809  1482.8353  0.178239 -387.062476 -387.051294 -387.050350 -387.099629  40.102 -2020.858222 -2032.506044 -2044.360944 -1881.546203
52791    gdb_52792               CC#CC1(C)NC1(C)C       2.75542    0.990610    0.830940   1.4805   93.31 -0.2248  0.0516  0.2764  1520.6422  0.190513 -367.178802 -367.167488 -367.166544 -367.216080  40.389 -2081.582895 -2094.036439 -2106.484335 -1935.611751
52792    gdb_52793               CC#CC1(C)OC1(C)C       2.82685    0.993410    0.826820   1.9202   89.44 -0.2404  0.0373  0.2778  1506.3836  0.177479 -387.066782 -387.055434 -387.054490 -387.103962  39.894 -2023.560275 -2035.103931 -2046.958831 -1884.265200
52793    gdb_52794               CC#CC1(O)CC1(C)C       2.81049    0.982810    0.841030   1.5017   89.95 -0.2246  0.0437  0.2684  1494.7767  0.178343 -387.060487 -387.049394 -387.048450 -387.097269  39.964 -2019.610106 -2031.313776 -2043.168676 -1880.065282
52794    gdb_52795               CC#CC1(O)CC1(C)O       2.86249    0.983230    0.843840   2.7118   82.36 -0.2272  0.0335  0.2606  1446.0241  0.154748 -422.987058 -422.976370 -422.975426 -423.023796  38.554 -1837.199515 -1847.379593 -1858.048501 -1710.742019
52795    gdb_52796                CC#CC1(C)CC1C#C       1.87423    1.276720    0.856840   0.7701   92.00 -0.2273  0.0390  0.2663  1425.8221  0.155504 -348.691798 -348.681291 -348.680347 -348.728834  37.550 -1925.272913 -1935.567826 -1946.236734 -1799.514462
52796    gdb_52797                CC#CC1(C)CC1C#N       1.89066    1.292500    0.867310   4.0112   86.60 -0.2457  0.0209  0.2665  1391.2818  0.145342 -364.799930 -364.789833 -364.788888 -364.836372  35.369 -1844.522545 -1854.185556 -1864.260841 -1724.768727
52797    gdb_52798                CC#CC1(C)NC1C#C       1.90643    1.264970    0.847150   1.6842   88.50 -0.2334  0.0287  0.2621  1417.9803  0.144044 -364.729139 -364.718801 -364.717857 -364.766543  36.608 -1800.100555 -1809.612337 -1819.688249 -1680.950401
52798    gdb_52799                CC#CC1(C)NC1C#N       1.91891    1.281870    0.856680   4.6278   83.14 -0.2530  0.0089  0.2620  1383.8990  0.133727 -380.835698 -380.825731 -380.824787 -380.872469  34.543 -1718.363115 -1727.218523 -1736.701439 -1605.193122
52799    gdb_52800                CC#CC1(C)OC1C#C       1.92690    1.277150    0.846550   2.1236   84.53 -0.2433  0.0141  0.2575  1399.0705  0.131121 -384.613343 -384.603047 -384.602103 -384.650680  35.957 -1739.708462 -1748.358046 -1757.840962 -1627.253829
52800    gdb_52801                CC#CC1(C)OC1C#N       1.93702    1.298460    0.857590   3.9241   79.34 -0.2636 -0.0071  0.2565  1363.3754  0.120761 -400.718029 -400.708101 -400.707157 -400.754756  33.925 -1656.795697 -1664.787025 -1673.676945 -1550.335658
52801    gdb_52802                CC#CC1(N)CC1C#N       1.92080    1.283800    0.865300   4.2414   83.12 -0.2483  0.0197  0.2680  1369.9808  0.134616 -380.845103 -380.835198 -380.834253 -380.881378  34.803 -1724.264838 -1733.159150 -1742.641439 -1610.783600
52802    gdb_52803                CC#CC1(O)CC1C#C       1.91240    1.271260    0.851940   1.5095   84.86 -0.2263  0.0305  0.2568  1387.4133  0.131823 -384.614663 -384.604485 -384.603540 -384.652144  36.296 -1740.536774 -1749.260404 -1758.742692 -1628.172502
52803    gdb_52804                CC#CC1(O)CC1C#N       1.92735    1.290550    0.863320   3.1785   79.63 -0.2487  0.0135  0.2622  1351.1506  0.121621 -400.722608 -400.712846 -400.711902 -400.758999  34.113 -1659.669061 -1667.764555 -1676.654475 -1552.998179
52804    gdb_52805                CC#CC1(C)CC1C=O       1.96233    1.100700    0.805240   3.3063   87.38 -0.2356 -0.0169  0.2187  1496.0046  0.155846 -385.873061 -385.862686 -385.861742 -385.909838  36.249 -1902.341224 -1912.718341 -1923.387249 -1776.164225
52805    gdb_52806                CC#CC1(C)CN1C=O       2.05746    1.173520    0.837310   3.6899   83.62 -0.2449  0.0009  0.2458  1425.0611  0.144383 -401.924697 -401.914467 -401.913523 -401.961583  35.175 -1786.139108 -1795.718032 -1805.793944 -1666.407880
52806    gdb_52807                CC#CC1(C)NC1C=O       1.98345    1.111120    0.808450   3.2928   83.42 -0.2393 -0.0258  0.2135  1473.9718  0.144221 -401.911360 -401.901100 -401.900156 -401.948466  35.463 -1777.770020 -1787.330120 -1797.406032 -1658.176845
52807    gdb_52808                CC#CC1(C)OC1C=O       2.00965    1.120370    0.807900   3.1877   79.74 -0.2527 -0.0386  0.2141  1454.9781  0.131266 -421.794126 -421.783928 -421.782984 -421.831030  34.825 -1716.475568 -1725.186021 -1734.668937 -1603.493200
52808    gdb_52809                CC#CC1(O)CC1C=O       1.97639    1.114300    0.808520   2.9954   80.57 -0.2371 -0.0201  0.2170  1449.1723  0.132038 -421.795225 -421.785176 -421.784232 -421.831703  35.041 -1717.165201 -1725.969152 -1735.452068 -1603.915514
52809    gdb_52810               CC#CC1(C)CC2CC12       2.77704    1.082820    0.914690   0.0829   91.70 -0.2373  0.0586  0.2959  1399.8454  0.181105 -349.908246 -349.898580 -349.897636 -349.943612  35.846 -2060.753361 -2073.353114 -2085.208014 -1920.576008
52810    gdb_52811               CC#CC1(C)CC2CN12       2.84793    1.113880    0.944650   1.6895   88.40 -0.2269  0.0415  0.2684  1351.0610  0.169382 -365.947985 -365.938470 -365.937526 -365.983101  35.027 -1937.085770 -1948.891097 -1960.153001 -1803.128914
52811    gdb_52812               CC#CC1(C)CC2NC12       2.84500    1.075670    0.913150   1.4026   88.72 -0.2239  0.0593  0.2832  1385.1588  0.169545 -365.944793 -365.935207 -365.934263 -365.980667  35.144 -1935.082761 -1946.843535 -1958.105439 -1801.601557
52812    gdb_52813               CC#CC1(C)CC2OC12       2.85120    1.086300    0.919970   1.6248   84.63 -0.2351  0.0523  0.2874  1360.7427  0.156723 -385.829106 -385.819591 -385.818647 -385.865353  34.415 -1874.759066 -1885.675840 -1896.344748 -1748.249487
52813    gdb_52814               CC#CC1(C)OC2CC12       2.91036    1.105010    0.931140   1.6582   84.62 -0.2297  0.0339  0.2636  1348.0169  0.156584 -385.826534 -385.817092 -385.816148 -385.861697  34.559 -1873.145113 -1884.107695 -1894.776603 -1745.955314
52814    gdb_52815               CC#CC1(O)CC2CC12       2.91478    1.070010    0.916170   1.5760   84.51 -0.2426  0.0398  0.2823  1363.1343  0.157275 -385.832888 -385.823423 -385.822479 -385.868605  34.727 -1877.132305 -1888.080455 -1898.749363 -1750.290146
52815    gdb_52816               CC#CC1(O)CC2NC12       2.96471    1.073130    0.914870   1.4437   81.47 -0.2271  0.0437  0.2709  1345.2532  0.145834 -401.869560 -401.860210 -401.859266 -401.905356  33.987 -1751.540144 -1761.671277 -1771.747189 -1631.124932
52816    gdb_52817               CC#CC1(O)CC2OC12       2.97449    1.082870    0.921540   1.3762   77.52 -0.2385  0.0368  0.2753  1320.9793  0.133031 -421.753429 -421.744165 -421.743221 -421.789073  33.252 -1690.937835 -1700.234380 -1709.717296 -1577.164805
52817    gdb_52818               CC#CC1(O)CN2CC12       2.99939    1.068100    0.907440   3.3313   80.68 -0.2326  0.0339  0.2666  1346.1776  0.145795 -401.868650 -401.859375 -401.858430 -401.903862  33.723 -1750.969111 -1761.147307 -1771.222591 -1630.187433
52818    gdb_52819                CC#CC1(C)CC=CC1       3.32248    0.907630    0.880930   0.2093   92.69 -0.2382  0.0277  0.2658  1475.5532  0.181486 -349.950721 -349.940918 -349.939974 -349.986528  35.979 -2087.406806 -2099.920590 -2111.775490 -1947.506184
52819    gdb_52820                CC#CC1(C)CN=CO1       3.13712    0.995750    0.924140   2.2695   81.25 -0.2472  0.0227  0.2698  1368.4603  0.146276 -401.944464 -401.934970 -401.934025 -401.980641  33.331 -1798.543078 -1808.583849 -1818.659134 -1678.366947
52820    gdb_52821                CC#CC1(O)CC=CC1       3.50204    0.904670    0.885570   1.7407   85.67 -0.2387  0.0291  0.2678  1437.4216  0.157541 -385.876333 -385.866700 -385.865756 -385.912385  34.915 -1904.394434 -1915.237162 -1925.906070 -1777.762490
52821    gdb_52822                CC#CC1(C)CCC1=O       2.43871    1.009050    0.987910   2.6096   85.92 -0.2273 -0.0216  0.2057  1387.7720  0.156005 -385.881841 -385.871525 -385.870581 -385.919331  35.860 -1907.850753 -1918.264893 -1928.933801 -1782.121167
52822    gdb_52823                CC#CC1(C)CNC1=O       2.59773    1.003350    0.953640   3.4224   82.61 -0.2324  0.0286  0.2611  1379.1241  0.145601 -401.951833 -401.941722 -401.940778 -401.988800  34.978 -1803.167192 -1812.820790 -1822.896702 -1683.486793
52823    gdb_52824                CC#CC1(C)COC1=N       2.65232    0.995050    0.949610   2.4827   82.43 -0.2508  0.0218  0.2726  1383.1990  0.145669 -401.926385 -401.916544 -401.915599 -401.962500  34.422 -1787.198343 -1797.021369 -1807.096653 -1666.983306
52824    gdb_52825                CC#CC1(C)COC1=O       2.66453    0.998520    0.949740   4.0686   77.65 -0.2514  0.0048  0.2563  1363.6205  0.133696 -421.831457 -421.821736 -421.820792 -421.867952  33.383 -1739.901107 -1748.910881 -1758.393797 -1626.662088
52825    gdb_52826                CC#CC1(C)NCC1=O       2.64498    0.999800    0.938870   2.2091   82.77 -0.2333 -0.0260  0.2073  1390.4603  0.144673 -401.918223 -401.908187 -401.907242 -401.954397  35.103 -1782.076614 -1791.777276 -1801.852560 -1661.898601
52826    gdb_52827                CC#CC1(C)OCC1=O       2.56908    1.019510    0.969790   1.3243   79.31 -0.2419 -0.0333  0.2086  1355.4729  0.131875 -421.800803 -421.790819 -421.789875 -421.837357  34.234 -1720.665446 -1729.510185 -1738.993101 -1607.463450
52827    gdb_52828                CC#CC1(N)CNC1=O       2.67632    0.994920    0.956780   3.2896   79.19 -0.2363  0.0197  0.2559  1358.6698  0.134882 -417.994767 -417.984821 -417.983877 -418.031500  34.423 -1681.504492 -1690.372449 -1699.855365 -1568.054630
52828    gdb_52829                CC#CC1(N)COC1=N       2.72059    0.990720    0.955180   2.8098   79.07 -0.2472  0.0124  0.2596  1360.4818  0.134760 -417.969319 -417.959542 -417.958598 -418.005915  33.964 -1665.535643 -1674.509649 -1683.992565 -1551.999812
52829    gdb_52830                CC#CC1(N)COC1=O       2.73341    0.993740    0.953140   4.6145   74.30 -0.2550 -0.0033  0.2518  1342.2613  0.122776 -437.873521 -437.863878 -437.862934 -437.910316  32.928 -1617.692474 -1625.862014 -1634.751934 -1511.019082
52830    gdb_52831                CC#CC1(O)CCC1=O       2.51578    1.011180    0.986580   2.6713   78.91 -0.2282 -0.0303  0.1979  1348.9819  0.132345 -421.804632 -421.794594 -421.793650 -421.841352  34.659 -1723.068178 -1731.879032 -1741.361948 -1609.970348
52831    gdb_52832                CC#CC1(O)CNC1=N       2.68047    1.000720    0.963880   2.0806   80.00 -0.2361  0.0187  0.2548  1356.2828  0.133975 -417.967215 -417.957283 -417.956339 -418.003647  34.714 -1664.215364 -1673.092106 -1682.575022 -1550.576622
52832    gdb_52833                CC#CC1(O)CNC1=O       2.67420    1.008780    0.952710   2.7688   75.54 -0.2345  0.0107  0.2452  1340.4337  0.121971 -437.873517 -437.863703 -437.862759 -437.909555  33.735 -1617.689964 -1625.752200 -1634.642120 -1510.541547
52833    gdb_52834                CC#CC1(O)COC1=N       2.72599    1.004210    0.950620   2.2458   75.46 -0.2581  0.0028  0.2609  1342.1978  0.121853 -437.848554 -437.838920 -437.837976 -437.884842  33.243 -1602.025457 -1610.200644 -1619.090564 -1495.033917
52834    gdb_52835                CC#CC1(O)COC1=O       2.72042    1.009970    0.950450   4.1197   70.80 -0.2549 -0.0126  0.2423  1322.7021  0.109897 -457.752269 -457.742784 -457.741840 -457.788640  32.209 -1553.876691 -1561.256825 -1569.553749 -1453.674799
52835    gdb_52836                 CC#CC1(C)CCC1C       2.14932    1.087430    0.985310   0.2071   95.00 -0.2362  0.0620  0.2982  1438.1235  0.203400 -351.135831 -351.124956 -351.124012 -351.173004  39.286 -2203.222377 -2216.840577 -2229.881469 -2050.807971
52836    gdb_52837                 CC#CC1(C)CCC1O       2.18967    1.118700    1.013170   1.7909   87.71 -0.2420  0.0492  0.2912  1371.3547  0.180266 -387.064573 -387.054161 -387.053217 -387.100637  37.797 -2022.174108 -2034.305112 -2046.160012 -1882.178733
52837    gdb_52838                 CC#CC1(C)COC1C       2.44325    1.058550    0.913610   1.9883   87.58 -0.2442  0.0494  0.2936  1427.7518  0.179537 -387.058677 -387.047970 -387.047026 -387.096671  37.517 -2018.474315 -2030.420204 -2042.275104 -1879.690032
52838    gdb_52839                 CC#CC1(C)OCC1C       2.30098    1.097400    0.956900   1.8405   87.71 -0.2414  0.0372  0.2786  1406.7471  0.179347 -387.058923 -387.048221 -387.047277 -387.096192  37.673 -2018.628682 -2030.577708 -2042.432608 -1879.389455
52839    gdb_52840                 CC#CC1(C)OCC1O       2.32631    1.110420    0.980280   2.0541   81.11 -0.2405  0.0369  0.2774  1354.3357  0.155460 -422.979878 -422.969274 -422.968330 -423.017054  36.668 -1832.694000 -1842.926790 -1853.595698 -1706.511353
52840    gdb_52841                 CC#CC1(O)CCC1C       2.23127    1.076700    0.985560   1.7926   87.78 -0.2403  0.0389  0.2793  1400.6041  0.179765 -387.062848 -387.052211 -387.051267 -387.100140  38.134 -2021.091655 -2033.081469 -2044.936369 -1881.866861
52841    gdb_52842                 CC#CC1(O)CCC1O       2.25266    1.120980    1.003820   2.4766   80.31 -0.2396  0.0301  0.2697  1334.1356  0.156621 -422.990152 -422.979974 -422.979030 -423.026464  36.640 -1839.141028 -1849.641136 -1860.310044 -1712.416213
52842    gdb_52843                 CC#CC1(O)COC1C       2.40599    1.067350    0.945730   3.0715   80.71 -0.2443  0.0287  0.2731  1377.0985  0.155668 -422.983794 -422.973290 -422.972346 -423.021507  36.493 -1835.151326 -1845.446866 -1856.115774 -1709.305651
52843    gdb_52844                CC#CC1(C)CCC=C1       3.20087    0.917020    0.878550   0.1318   93.73 -0.2341  0.0227  0.2569  1484.3727  0.181528 -349.950103 -349.940182 -349.939238 -349.986070  36.113 -2087.019005 -2099.458744 -2111.313644 -1947.218785
52844    gdb_52845                CC#CC1(C)COC=N1       3.09250    0.991310    0.917440   1.6110   81.32 -0.2485  0.0181  0.2665  1374.9258  0.146414 -401.940738 -401.931166 -401.930222 -401.977547  33.314 -1796.204979 -1806.196805 -1816.272717 -1676.425434
52845    gdb_52846                CC#CC1(C)OCC=C1       2.88314    1.026140    0.935420   1.4594   86.74 -0.2379  0.0124  0.2503  1384.7891  0.156962 -385.870979 -385.861229 -385.860285 -385.906961  34.743 -1901.034750 -1911.804060 -1922.472968 -1774.358881
52846    gdb_52847                CC#CC1(O)CCC=C1       2.76581    1.018690    0.922990   1.7910   86.49 -0.2391  0.0139  0.2530  1394.5973  0.157700 -385.875925 -385.866132 -385.865188 -385.912945  35.000 -1904.138410 -1914.880737 -1925.549645 -1778.113895
52847    gdb_52848                 CC#CC1(CCCC1)C       2.23245    1.136910    0.953340   0.2335   93.64 -0.2384  0.0636  0.3020  1424.6080  0.205337 -351.158076 -351.147645 -351.146701 -351.195450  37.630 -2217.181315 -2231.078129 -2244.119021 -2064.893038
52848    gdb_52849                 CC#CC1(C)CCCO1       2.39071    1.133230    0.965950   1.5751   86.75 -0.2414  0.0527  0.2942  1378.5985  0.181288 -387.081523 -387.071335 -387.070391 -387.118487  36.066 -2032.810385 -2045.081951 -2056.936851 -1893.379768
52849    gdb_52850                 CC#CC1(C)CCOC1       3.35117    0.880410    0.850130   1.5756   87.46 -0.2390  0.0589  0.2979  1503.4471  0.181712 -387.077000 -387.066904 -387.065960 -387.114119  35.824 -2029.972162 -2042.301459 -2054.156359 -1890.638809
52850    gdb_52851                 CC#CC1(C)COCO1       3.10106    0.961980    0.894370   1.7589   80.31 -0.2471  0.0397  0.2868  1414.6770  0.157447 -423.003537 -422.993727 -422.992783 -423.040456  34.297 -1847.540236 -1858.271267 -1868.940175 -1721.196319
52851    gdb_52852                 CC#CC1(OCCO1)C       2.54361    1.145360    0.986450   1.6300   79.62 -0.2449  0.0477  0.2926  1325.1604  0.157082 -423.007122 -422.997148 -422.996204 -423.044388  34.498 -1849.789855 -1860.417975 -1871.086883 -1723.663684
52852    gdb_52853                 CC#CC1(CCCC1)O       2.32890    1.113160    0.948910   1.7931   86.40 -0.2434  0.0404  0.2838  1392.2459  0.181639 -387.083674 -387.073444 -387.072500 -387.120868  36.500 -2034.160157 -2046.405368 -2058.260268 -1894.873867
52853    gdb_52854                 CC#CC1(O)CCOC1       3.54424    0.879180    0.854540   2.9942   80.72 -0.2412  0.0393  0.2805  1464.1636  0.157746 -423.002490 -422.992636 -422.991691 -423.039312  34.745 -1846.883234 -1857.586655 -1868.254935 -1720.478448
52854    gdb_52855                CC#CC1(CC1)CC#C       1.83481    1.216800    0.821740   0.6757   90.38 -0.2296  0.0481  0.2777  1469.6775  0.155918 -348.686313 -348.675940 -348.674996 -348.723604  36.860 -1921.831026 -1932.210025 -1942.878933 -1796.232590
52855    gdb_52856                CC#CC1(CC#C)CN1       1.82154    1.260880    0.831450   2.1511   86.83 -0.2315  0.0390  0.2705  1434.5182  0.144705 -364.727364 -364.717147 -364.716203 -364.764569  35.919 -1798.986727 -1808.574437 -1818.650349 -1679.711699
52856    gdb_52857                CC#CC1(CC#C)CO1       1.84929    1.259250    0.833490   2.1895   82.91 -0.2483  0.0283  0.2766  1417.3085  0.131748 -384.606916 -384.596801 -384.595857 -384.644113  35.179 -1735.675461 -1744.438624 -1753.921540 -1623.132977
52857    gdb_52858                CC#CC1(CC1)CC#N       1.83830    1.229410    0.826060   3.9176   85.56 -0.2421  0.0299  0.2720  1439.5906  0.145764 -364.795030 -364.785065 -364.784121 -364.831831  34.721 -1841.447751 -1851.193593 -1861.269505 -1721.919209
52858    gdb_52859                CC#CC1(CC#N)CN1       1.83086    1.273110    0.836620   4.7326   82.09 -0.2448  0.0242  0.2690  1403.9162  0.134511 -380.836063 -380.826243 -380.825299 -380.872886  33.792 -1718.592156 -1727.539807 -1737.022723 -1605.454794
52859    gdb_52860                CC#CC1(CC#N)CO1       1.85150    1.275680    0.837960   4.7615   78.23 -0.2616  0.0130  0.2746  1387.0884  0.121497 -400.714543 -400.704824 -400.703879 -400.751201  33.089 -1654.608201 -1662.730678 -1671.619970 -1548.104864
52860    gdb_52861                CC#CC1(CC1)C#CC       2.17093    0.894790    0.672360   0.0696   96.02 -0.2178  0.0415  0.2593  1742.5493  0.155866 -348.697198 -348.686251 -348.685306 -348.736839  37.112 -1928.661462 -1938.680270 -1949.348551 -1804.537671
52861    gdb_52862                CC#CC1(CN1)C#CC       2.17613    0.903770    0.674710   1.7042   92.75 -0.2247  0.0252  0.2499  1717.4066  0.144593 -364.735425 -364.724649 -364.723704 -364.775082  36.144 -1804.045077 -1813.282009 -1823.357294 -1686.308701
52862    gdb_52863                CC#CC1(CO1)C#CC       2.17979    0.910210    0.676180   2.1366   88.82 -0.2417  0.0099  0.2516  1698.0901  0.131584 -384.615697 -384.604974 -384.604030 -384.658601  35.435 -1741.185618 -1749.567256 -1759.050172 -1632.224328
52863    gdb_52864              CC#CC1(CC1)C(=O)C       2.59277    1.083400    0.820310   2.8857   86.55 -0.2359 -0.0114  0.2246  1440.1366  0.155940 -385.884238 -385.873873 -385.872929 -385.921696  36.274 -1909.354892 -1919.738284 -1930.407192 -1783.605226
52864    gdb_52865              CC#CC1(CC1)C(=O)N       2.70461    1.084780    0.828040   3.6864   83.09 -0.2379  0.0305  0.2685  1408.5507  0.145846 -401.957396 -401.947237 -401.946293 -401.994223  35.821 -1806.658024 -1816.281502 -1826.357414 -1686.889774
52865    gdb_52866              CC#CC1(CN1)C(C)=O       2.59164    1.091160    0.824580   4.3435   82.97 -0.2346 -0.0201  0.2145  1418.4939  0.144502 -401.918010 -401.907751 -401.906807 -401.955226  35.439 -1781.942955 -1791.503682 -1801.579594 -1662.418806
52866    gdb_52867              CC#CC1(CN1)C(N)=O       2.71744    1.065720    0.839830   3.0230   78.96 -0.2325  0.0201  0.2526  1398.2987  0.134817 -417.992458 -417.982665 -417.981721 -418.028376  34.630 -1680.055574 -1689.019540 -1698.502456 -1566.094292
52867    gdb_52868              CC#CC1(CO1)C(C)=O       2.74667    1.051550    0.830270   1.5933   79.00 -0.2443 -0.0254  0.2189  1422.8767  0.131479 -421.796838 -421.786608 -421.785664 -421.833926  34.807 -1718.177373 -1726.867745 -1736.350661 -1605.310467
52868    gdb_52869              CC#CC1(CO1)C(N)=O       2.74244    1.067800    0.843400   1.8026   75.10 -0.2437  0.0064  0.2501  1381.4324  0.121770 -437.870938 -437.861210 -437.860266 -437.906880  34.014 -1616.071618 -1624.187820 -1633.077740 -1508.862961
52869    gdb_52870               CC#CC1(CC1)C(C)C       2.49724    0.996210    0.816150   0.1375   95.59 -0.2249  0.0621  0.2870  1557.8213  0.203176 -351.129421 -351.118393 -351.117449 -351.166931  39.968 -2199.200044 -2212.722236 -2225.763128 -2046.997109
52870    gdb_52871               CC#CC1(CC1)C(C)O       2.57915    1.006100    0.811750   1.4639   88.65 -0.2278  0.0536  0.2814  1505.3880  0.179567 -387.058675 -387.047856 -387.046911 -387.097494  38.794 -2018.473060 -2030.348668 -2042.202940 -1880.206472
52871    gdb_52872               CC#CC1(CN1)C(C)C       1.98039    1.134260    0.917300   1.8207   91.90 -0.2266  0.0442  0.2707  1459.8556  0.191736 -367.175251 -367.164249 -367.163305 -367.213310  39.139 -2079.354610 -2092.003937 -2104.451833 -1933.873551
52872    gdb_52873               CC#CC1(CN1)C(C)O       2.00833    1.158040    0.924190   2.9310   84.94 -0.2331  0.0334  0.2665  1406.8713  0.168315 -403.100972 -403.090274 -403.089330 -403.138145  37.854 -1896.410637 -1907.472993 -1918.734897 -1763.488543
52873    gdb_52874               CC#CC1(CO1)C(C)C       1.99857    1.137950    0.918460   1.9462   87.87 -0.2444  0.0338  0.2782  1442.4018  0.178780 -387.055594 -387.044677 -387.043732 -387.093305  38.444 -2016.539705 -2028.353817 -2040.208089 -1877.577837
52874    gdb_52875               CC#CC1(CO1)C(C)O       2.03427    1.160900    0.925540   2.1796   80.96 -0.2501  0.0241  0.2742  1388.9630  0.155375 -422.980878 -422.970283 -422.969339 -423.017860  37.141 -1833.321509 -1843.559946 -1854.228854 -1707.017125
52875    gdb_52876               CC#CC1(CC1)C2CC2       1.98939    1.265840    0.886770   0.2801   92.36 -0.2225  0.0578  0.2803  1420.2098  0.180970 -349.907570 -349.897593 -349.896649 -349.944627  36.263 -2060.329165 -2072.733763 -2084.588663 -1921.212930
52876    gdb_52877               CC#CC1(CC1)C1CO1       2.91913    0.978350    0.809700   1.8119   85.46 -0.2314  0.0504  0.2817  1473.5639  0.157170 -385.831536 -385.821832 -385.820888 -385.868365  34.440 -1876.283913 -1887.082088 -1897.750996 -1750.139544
52877    gdb_52878               CC#CC1(CC1)N2CC2       2.13186    1.272140    0.916140   1.4333   89.67 -0.2289  0.0482  0.2771  1368.5101  0.169094 -365.942753 -365.932975 -365.932031 -365.980024  35.290 -1933.802643 -1945.442935 -1956.704839 -1801.198069
52878    gdb_52879               CC#CC1(CN1)C1CC1       2.85799    0.996170    0.816000   1.7788   89.26 -0.2264  0.0446  0.2710  1487.7274  0.169985 -365.950188 -365.940412 -365.939468 -365.986766  35.205 -1938.468172 -1950.109719 -1961.371623 -1805.428734
52879    gdb_52880               CC#CC1(CN1)C1CN1       2.03555    1.288750    0.895750   3.1918   85.43 -0.2329  0.0314  0.2644  1364.9863  0.158738 -381.989830 -381.980178 -381.979234 -382.026273  34.270 -1814.739713 -1825.569891 -1836.238799 -1687.992935
52880    gdb_52881               CC#CC1(CN1)C1CO1       2.86435    1.003720    0.815200   3.5035   82.02 -0.2322  0.0361  0.2683  1444.0854  0.145920 -401.870223 -401.860666 -401.859722 -401.906696  33.497 -1751.956182 -1761.957421 -1772.033333 -1631.965794
52881    gdb_52882               CC#CC1(CO1)C1CC1       2.93029    0.998520    0.819700   1.8903   85.27 -0.2441  0.0341  0.2782  1468.2191  0.157046 -385.830640 -385.820980 -385.820035 -385.866841  34.483 -1875.721665 -1886.547450 -1897.215731 -1749.183220
52882    gdb_52883               CC#CC1(CO1)C1CN1       2.98909    1.001700    0.824670   2.2612   81.67 -0.2421  0.0250  0.2671  1440.5055  0.146017 -401.869910 -401.860424 -401.859480 -401.905946  33.422 -1751.759772 -1761.805564 -1771.881476 -1631.495162
52883    gdb_52884               CC#CC1(CO1)C1CO1       2.91589    1.000610    0.814540   3.4534   77.98 -0.2508  0.0255  0.2763  1431.1210  0.132980 -421.750113 -421.740651 -421.739706 -421.786700  32.775 -1688.857015 -1698.029314 -1707.511602 -1575.675727
52884    gdb_52885                CC#CC1(CC1C)C#C       1.92919    1.207900    0.843680   1.0437   93.01 -0.2241  0.0367  0.2608  1452.5363  0.155469 -348.689884 -348.679332 -348.678388 -348.726343  37.697 -1924.071861 -1934.338536 -1945.007444 -1797.951337
52885    gdb_52886                CC#CC1(CC1C)C#N       1.94982    1.205760    0.846010   4.5922   87.41 -0.2474  0.0173  0.2647  1426.9159  0.145287 -364.797937 -364.787751 -364.786807 -364.834516  35.485 -1843.271919 -1852.879082 -1862.954994 -1723.604071
52886    gdb_52887                CC#CC1(CC1N)C#N       1.99826    1.211870    0.855970   5.1501   83.87 -0.2448  0.0134  0.2582  1390.7364  0.134176 -380.838686 -380.828519 -380.827575 -380.875514  35.176 -1720.238112 -1728.968018 -1738.450934 -1607.103887
52887    gdb_52888                CC#CC1(CC1O)C#C       2.03593    1.212470    0.859070   1.5934   85.79 -0.2318  0.0264  0.2581  1387.5655  0.131609 -384.612318 -384.602049 -384.601104 -384.648225  36.524 -1739.065265 -1747.731792 -1757.214080 -1625.713294
52888    gdb_52889                CC#CC1(CC1O)C#N       2.04762    1.212020    0.860990   4.3336   80.37 -0.2569  0.0067  0.2636  1362.8367  0.121436 -400.719074 -400.709184 -400.708240 -400.755031  34.315 -1657.451444 -1665.466617 -1674.356537 -1550.508223
52889    gdb_52890                CC#CC1(CN1C)C#C       2.00275    1.227360    0.861410   1.9546   89.98 -0.2251  0.0204  0.2456  1409.5996  0.143480 -364.718695 -364.708298 -364.707354 -364.755492  36.712 -1793.546851 -1803.021610 -1813.097522 -1674.015799
52890    gdb_52891                CC#CC1(CN1C)C#N       2.02483    1.222740    0.863720   5.3252   84.36 -0.2463  0.0006  0.2469  1385.4882  0.133335 -380.825228 -380.815237 -380.814293 -380.861304  34.553 -1711.793096 -1720.633443 -1730.116359 -1598.186984
52891    gdb_52892                CC#CC1(NC1C)C#C       1.94934    1.217500    0.838020   0.9611   89.82 -0.2312  0.0198  0.2510  1437.6322  0.144053 -364.730603 -364.720217 -364.719273 -364.766839  36.797 -1801.019228 -1810.500889 -1820.576801 -1681.136144
52892    gdb_52893                CC#CC1(NC1C)C#N       1.97118    1.213080    0.840300   3.4472   84.40 -0.2549 -0.0009  0.2540  1413.1334  0.133784 -380.836652 -380.826624 -380.825679 -380.872959  34.642 -1718.961759 -1727.778888 -1737.261177 -1605.500602
52893    gdb_52894                CC#CC1(OC1C)C#C       1.94513    1.237220    0.837820   2.1560   85.86 -0.2472  0.0043  0.2516  1419.5932  0.131083 -384.612167 -384.601866 -384.600922 -384.648380  36.099 -1738.970511 -1747.616958 -1757.099874 -1625.810558
52894    gdb_52895                CC#CC1(OC1C)C#N       1.96532    1.233130    0.839510   4.7701   80.47 -0.2687 -0.0168  0.2519  1395.8086  0.120794 -400.716869 -400.706923 -400.705978 -400.753127  33.987 -1656.067787 -1664.047819 -1672.937111 -1549.313446
52895    gdb_52896                CC#CC1(CC1C)C=O       1.82782    1.276370    0.858050   3.1427   87.51 -0.2372 -0.0147  0.2225  1426.0168  0.155891 -385.873586 -385.863186 -385.862242 -385.910698  36.167 -1902.670666 -1913.032095 -1923.701003 -1776.703882
52896    gdb_52897                CC#CC1(CC1O)C=O       1.86109    1.309250    0.875470   2.3153   80.44 -0.2461 -0.0221  0.2240  1359.2148  0.132095 -421.795125 -421.785057 -421.784113 -421.831272  34.969 -1717.102450 -1725.894479 -1735.377395 -1603.645058
52897    gdb_52898                CC#CC1(CN1C)C=O       1.90139    1.291870    0.869800   3.2760   83.96 -0.2332 -0.0233  0.2099  1387.8071  0.143808 -401.903131 -401.892830 -401.891886 -401.940017  35.370 -1772.606248 -1782.140620 -1792.216532 -1652.875021
52898    gdb_52899                CC#CC1(NC1C)C=O       2.27632    1.092170    0.812970   2.6455   84.14 -0.2429 -0.0368  0.2060  1453.5223  0.144619 -401.917734 -401.907523 -401.906579 -401.954125  35.248 -1781.769762 -1791.360610 -1801.436522 -1661.727918
52899    gdb_52900                CC#CC1(OC1C)C=O       1.86907    1.284580    0.852050   2.7526   80.04 -0.2499 -0.0366  0.2133  1395.5342  0.131369 -421.794811 -421.784613 -421.783668 -421.831413  34.751 -1716.905412 -1725.615865 -1735.098153 -1603.733536
52900    gdb_52901                CC#CC1(CC1)NC=O       2.32220    1.053710    0.844400   3.4455   83.02 -0.2364  0.0233  0.2598  1441.1145  0.145556 -401.934688 -401.924665 -401.923721 -401.972153  34.786 -1792.408550 -1802.117369 -1812.193281 -1673.040650
52901    gdb_52902                CC#CC1(CC1)OC=N       2.03694    1.115780    0.785430   3.8012   84.54 -0.2413  0.0221  0.2635  1493.1456  0.144760 -401.904949 -401.894855 -401.893911 -401.942188  34.840 -1773.747060 -1783.411326 -1793.487238 -1654.237343
52902    gdb_52903                CC#CC1(CC1)OC=O       2.03971    1.112450    0.783530   4.3311   79.64 -0.2478  0.0043  0.2521  1471.8041  0.132499 -421.807841 -421.797944 -421.797000 -421.844688  33.868 -1725.081854 -1733.981187 -1743.464103 -1612.063718
52903    gdb_52904                CC#CC1(CC1)CC=O       2.03049    1.040400    0.758500   2.9559   86.06 -0.2313 -0.0183  0.2130  1544.3664  0.155907 -385.865347 -385.854993 -385.854049 -385.902709  35.688 -1897.500620 -1907.890914 -1918.559822 -1771.690713
52904    gdb_52905                CC#CC1(CC=O)CN1       1.72171    1.235100    0.787980   3.4642   82.37 -0.2338 -0.0193  0.2145  1475.6258  0.144642 -401.907084 -401.896869 -401.895925 -401.944619  34.764 -1775.086792 -1784.675129 -1794.751041 -1655.762818
52905    gdb_52906                CC#CC1(CC=O)CO1       1.73199    1.244540    0.790280   2.8604   78.44 -0.2472 -0.0258  0.2215  1456.2685  0.131619 -421.786483 -421.776348 -421.775404 -421.824100  34.074 -1711.679517 -1720.429503 -1729.912419 -1599.144563
52906    gdb_52907                CC#CC1(CCC1)C#C       2.45922    1.062660    0.845180   0.8059   91.37 -0.2408  0.0384  0.2792  1453.6098  0.156654 -348.685422 -348.675365 -348.674421 -348.722561  36.035 -1921.271916 -1931.849207 -1942.518115 -1795.578098
52907    gdb_52908                CC#CC1(CCC1)C#N       2.50338    1.060390    0.849190   4.2891   86.06 -0.2601  0.0197  0.2799  1428.4163  0.146473 -364.793707 -364.784030 -364.783086 -364.830209  33.889 -1840.617556 -1850.544121 -1860.620033 -1720.901389
52908    gdb_52909                CC#CC1(CCN1)C#N       2.16659    1.198870    0.879380   5.2531   82.34 -0.2482  0.0008  0.2490  1366.6337  0.135156 -380.831063 -380.821517 -380.820573 -380.867432  33.141 -1715.454611 -1724.574200 -1734.057116 -1602.032360
52909    gdb_52910                CC#CC1(CCO1)C#C       2.33054    1.140300    0.870270   1.9416   84.56 -0.2487  0.0036  0.2522  1389.6477  0.132535 -384.603657 -384.593755 -384.592811 -384.640651  34.327 -1733.630409 -1742.527232 -1752.010148 -1620.960541
52910    gdb_52911                CC#CC1(CCO1)C#N       2.40542    1.126810    0.872260   4.6195   79.28 -0.2711 -0.0165  0.2546  1367.2187  0.122244 -400.709355 -400.699841 -400.698897 -400.745712  32.306 -1651.352684 -1659.603800 -1668.493720 -1544.660467
52911    gdb_52912                CC#CC1(CNC1)C#N       2.16889    1.177460    0.868010   3.2941   82.32 -0.2446  0.0131  0.2577  1378.3674  0.135244 -380.829242 -380.819661 -380.818716 -380.866430  33.011 -1714.311917 -1723.409543 -1732.891831 -1601.403596
52912    gdb_52913                CC#CC1(COC1)C#C       2.26090    1.126350    0.849200   1.8284   83.53 -0.2516  0.0252  0.2768  1403.7155  0.132724 -384.601781 -384.591814 -384.590869 -384.639508  34.205 -1732.453203 -1741.309237 -1750.791526 -1620.243298
52913    gdb_52914                CC#CC1(COC1)C#N       2.31533    1.117530    0.851770   3.9694   78.39 -0.2710  0.0046  0.2755  1380.0141  0.122426 -400.708010 -400.698393 -400.697448 -400.745973  32.127 -1650.508685 -1658.695167 -1667.584460 -1544.824247
52914    gdb_52915                CC#CC1(CCC1)C=O       2.73442    0.997630    0.839860   2.7496   86.37 -0.2399 -0.0239  0.2160  1455.5784  0.156811 -385.868781 -385.858782 -385.857838 -385.906000  34.730 -1899.655486 -1910.268545 -1920.937453 -1773.755845
52915    gdb_52916                CC#CC1(CCO1)C=O       2.54066    1.066740    0.865250   2.6239   79.63 -0.2407 -0.0357  0.2051  1393.8524  0.132689 -421.787204 -421.777354 -421.776410 -421.824737  33.161 -1712.131951 -1721.060777 -1730.543693 -1599.544286
52916    gdb_52917                CC#CC1(COC1)C=O       2.59836    1.029540    0.839200   3.6799   78.88 -0.2500 -0.0350  0.2150  1412.8089  0.132936 -421.783926 -421.774088 -421.773143 -421.822114  32.913 -1710.074977 -1719.011332 -1728.493621 -1597.898330
52917    gdb_52918           CC#CC12C3C4C(C13)N24       5.80713    0.929870    0.909520   1.8806   84.57 -0.2180  0.0199  0.2379  1327.6529  0.123119 -363.463358 -363.455506 -363.454562 -363.497139  29.028 -1633.663206 -1642.957869 -1651.847789 -1525.610548
52918    gdb_52919             CC#CC12C3C4C1N4C23       6.03015    0.906500    0.887750   2.0813   84.32 -0.2054  0.0285  0.2338  1347.4743  0.123233 -363.463513 -363.455644 -363.454700 -363.497806  28.943 -1633.760470 -1643.044465 -1651.934385 -1526.029097
52919    gdb_52920             CC#CC12C3C4C3C1C24       5.78275    0.908680    0.889680   0.0378   88.37 -0.2054  0.0393  0.2447  1366.1741  0.134791 -347.420867 -347.412884 -347.411939 -347.454768  29.996 -1755.603892 -1765.705532 -1775.187820 -1641.249162
52920    gdb_52921             CC#CC12C3C4C3N1C24       6.00391    0.920450    0.900520   1.8348   84.21 -0.2105  0.0228  0.2333  1336.9888  0.123114 -363.462568 -363.454699 -363.453755 -363.496709  29.042 -1633.167474 -1642.451469 -1651.341389 -1525.340720
52921    gdb_52922               CC#CC12C3CC1CC23       4.29260    0.918140    0.889230   0.1762   92.88 -0.2107  0.0450  0.2557  1418.1778  0.159731 -348.687710 -348.679330 -348.678386 -348.722519  31.372 -1922.707656 -1934.337281 -1945.006189 -1795.551743
52922    gdb_52923               CC#CC12C3CC1CN23       4.46728    0.928370    0.901300   1.8071   88.80 -0.2225  0.0314  0.2539  1387.3655  0.147965 -364.724572 -364.716339 -364.715395 -364.759138  30.496 -1797.234722 -1808.067410 -1818.143322 -1676.303697
52923    gdb_52924               CC#CC12C3CC1OC23       4.56002    0.908970    0.880530   1.8852   84.73 -0.2187  0.0336  0.2522  1388.1211  0.135373 -384.599522 -384.591365 -384.590420 -384.634251  30.011 -1731.035660 -1741.027486 -1750.509774 -1616.944483
52924    gdb_52925               CC#CC12C3CN1CC23       4.42347    0.936520    0.913340   1.6753   89.14 -0.2207  0.0279  0.2486  1375.6318  0.147943 -364.714283 -364.706048 -364.705104 -364.748775  30.543 -1790.778282 -1801.609714 -1811.685626 -1669.800821
52925    gdb_52926             CC#CC12CC(C)(C1)C2       5.78174    0.744840    0.744840   0.0092   95.88 -0.2376  0.0556  0.2932  1655.7843  0.181526 -349.897382 -349.887880 -349.886936 -349.933111  35.293 -2053.936103 -2066.638768 -2078.493668 -1913.986536
52926    gdb_52927             CC#CC12CC(C)(C1)O2       5.84132    0.772470    0.772070   1.7222   88.49 -0.2290  0.0281  0.2571  1582.7862  0.156592 -385.811560 -385.802116 -385.801172 -385.847332  34.481 -1863.748793 -1874.710120 -1885.379028 -1736.941147
52927    gdb_52928             CC#CC12CC(O)(C1)C2       5.88849    0.749240    0.748720   1.4143   87.91 -0.2362  0.0528  0.2889  1587.4197  0.158011 -385.823913 -385.814692 -385.813747 -385.861035  34.112 -1871.500412 -1882.601674 -1893.269954 -1745.539903
52928    gdb_52929              CC#CC12CC(C1)C2=O       3.37622    0.976660    0.861100   2.8871   85.20 -0.2293  0.0106  0.2399  1396.5041  0.135037 -384.638560 -384.629869 -384.628925 -384.674008  31.284 -1755.532356 -1765.189092 -1774.672008 -1641.892359
52929    gdb_52930              CC#CC12CC(N1)C2=O       3.40741    0.981710    0.863970   3.5538   82.02 -0.2379 -0.0034  0.2344  1375.9955  0.123009 -400.665167 -400.656530 -400.655586 -400.700469  30.793 -1623.624317 -1632.425758 -1641.315678 -1516.270077
52930    gdb_52931              CC#CC12CC(O1)C2=O       3.42478    0.989470    0.867870   2.9141   78.66 -0.2434 -0.0155  0.2280  1356.4933  0.109902 -420.543734 -420.535067 -420.534123 -420.579655  30.451 -1559.694955 -1567.589018 -1575.885942 -1459.466707
52931    gdb_52932               CC#CC12CC(C1)C2C       3.01448    0.980800    0.849750   0.3428   94.68 -0.2377  0.0528  0.2905  1480.5379  0.182018 -349.890328 -349.880909 -349.879965 -349.926311  34.848 -2049.509655 -2062.264403 -2074.119303 -1909.719475
52932    gdb_52933               CC#CC12CC(C1)C2O       3.13990    0.973830    0.852320   1.4246   87.38 -0.2326  0.0476  0.2802  1436.5361  0.158391 -385.817414 -385.808271 -385.807326 -385.853027  33.696 -1867.422231 -1878.572438 -1889.240719 -1740.514811
52933    gdb_52934               CC#CC12CC(C1)N2C       3.17537    1.004430    0.878070   1.2270   91.54 -0.2112  0.0380  0.2492  1427.2131  0.169641 -365.913849 -365.904513 -365.903569 -365.949652  34.350 -1915.665123 -1927.582774 -1938.844678 -1782.139365
52934    gdb_52935               CC#CC12CC(N1)C2O       3.25170    0.987470    0.865670   2.3618   84.11 -0.2358  0.0325  0.2683  1401.5004  0.147384 -401.856521 -401.847784 -401.846840 -401.891650  32.363 -1743.358054 -1753.873850 -1763.949762 -1622.524293
52935    gdb_52936               CC#CC12CC(O1)C2C       3.12065    1.007920    0.870410   1.9515   87.23 -0.2326  0.0245  0.2571  1421.0672  0.157125 -385.804162 -385.794874 -385.793930 -385.839913  33.901 -1859.106482 -1870.165700 -1880.834608 -1732.285658
52936    gdb_52937               CC#CC12CC(O1)C2O       3.28179    1.002270    0.875510   1.8735   80.30 -0.2413  0.0164  0.2578  1374.4726  0.134131 -421.733503 -421.724756 -421.723812 -421.768660  32.080 -1678.434090 -1688.055058 -1697.537974 -1564.355464
52937    gdb_52938               CC#CC12CN(C1)C2C       3.16686    0.959860    0.838300   2.2257   90.36 -0.2333  0.0442  0.2775  1474.8772  0.170437 -365.915007 -365.905688 -365.904744 -365.951017  34.040 -1916.391778 -1928.320097 -1939.582001 -1782.995915
52938    gdb_52939              CC#CC12CC(C1)C=C2       4.61382    0.920560    0.873780   0.2754   90.73 -0.2240  0.0138  0.2379  1410.9484  0.159473 -348.700479 -348.692055 -348.691111 -348.735711  31.987 -1930.720319 -1942.322333 -1952.991241 -1803.829841
52939    gdb_52940              CC#CC12CC(O1)C=C2       4.79212    0.943940    0.894010   1.7829   82.91 -0.2348 -0.0010  0.2337  1356.4053  0.134945 -384.615198 -384.606949 -384.606004 -384.649995  30.778 -1740.872491 -1750.806586 -1760.288874 -1626.823985
52940    gdb_52941               CC#CC12CC(C1)CC2       4.37340    0.892480    0.848360   0.1246   93.13 -0.2354  0.0557  0.2912  1476.2806  0.184019 -349.931904 -349.923215 -349.922271 -349.966450  33.120 -2075.598969 -2088.811799 -2100.666699 -1934.907059
52941    gdb_52942               CC#CC12CC(C1)CO2       4.51761    0.920350    0.875160   1.5231   86.11 -0.2292  0.0427  0.2719  1413.8370  0.159410 -385.846111 -385.837628 -385.836684 -385.880967  31.801 -1885.429857 -1896.994220 -1907.663128 -1758.047412
52942    gdb_52943               CC#CC12CC(C1)OC2       4.55997    0.894560    0.853460   1.9127   85.62 -0.2377  0.0471  0.2848  1428.1095  0.159664 -385.847558 -385.839058 -385.838114 -385.882600  31.763 -1886.337862 -1897.891558 -1908.560466 -1759.072134
52943    gdb_52944               CC#CC12CC(CC1)O2       4.55050    0.914440    0.868900   1.6538   85.69 -0.2389  0.0305  0.2694  1420.6224  0.159434 -385.851283 -385.842716 -385.841772 -385.886227  31.963 -1888.675333 -1900.186986 -1910.855894 -1761.348110
52944    gdb_52945               CC#CC12CC1(C)CC2       2.99717    0.970000    0.860700   0.4115   95.54 -0.2130  0.0472  0.2602  1482.4085  0.181007 -349.918456 -349.908518 -349.907573 -349.955979  36.154 -2067.160228 -2079.589299 -2091.443571 -1928.336412
52945    gdb_52946               CC#CC12CC1(C)CO2       3.04952    0.983730    0.875840   2.0194   88.27 -0.2152  0.0251  0.2403  1435.2240  0.156730 -385.831113 -385.821439 -385.820494 -385.867134  34.665 -1876.018477 -1886.835477 -1897.503757 -1749.367080
52946    gdb_52947               CC#CC12CC1(C)OC2       3.22076    0.944330    0.857350   1.7395   87.80 -0.2172  0.0399  0.2571  1451.8122  0.156827 -385.835430 -385.825742 -385.824797 -385.871885  34.712 -1878.727433 -1889.535648 -1900.203929 -1752.348375
52947    gdb_52948               CC#CC12CC1(O)CC2       3.11507    0.955620    0.854200   1.1325   88.80 -0.2046  0.0475  0.2520  1450.8100  0.157092 -385.840366 -385.830580 -385.829636 -385.876471  35.178 -1881.824817 -1892.571537 -1903.240445 -1755.226132
52948    gdb_52949               CC#CC12CC1(O)CN2       3.13215    0.967100    0.865350   1.1065   85.42 -0.2013  0.0354  0.2367  1421.1037  0.145875 -401.872364 -401.862797 -401.861853 -401.907970  34.394 -1753.299679 -1763.294642 -1773.370554 -1632.765240
52949    gdb_52950               CC#CC12CC1(O)CO2       3.17243    0.975460    0.873830   2.1899   81.55 -0.2139  0.0244  0.2383  1397.4115  0.132979 -421.751419 -421.742000 -421.741056 -421.787143  33.571 -1689.676542 -1698.875823 -1708.358740 -1575.953713
52950    gdb_52951               CC#CC12CCC1(C)N2       3.09540    0.975870    0.855770   1.9859   92.25 -0.2076  0.0390  0.2466  1463.2582  0.169578 -365.959499 -365.949715 -365.948771 -365.997070  35.417 -1944.310909 -1955.947436 -1967.209340 -1811.894587
52951    gdb_52952               CC#CC12CCC1(C)O2       3.17805    0.974100    0.848600   2.0395   88.05 -0.2256  0.0305  0.2561  1455.5311  0.156563 -385.843938 -385.834267 -385.833323 -385.879481  34.860 -1884.066280 -1894.885162 -1905.554070 -1757.114934
52952    gdb_52953              CC#CC12CC(=O)C1N2       4.76423    0.813760    0.768920   2.9068   82.38 -0.2432 -0.0286  0.2145  1495.9874  0.122789 -400.699286 -400.690505 -400.689561 -400.734389  31.265 -1645.034296 -1653.745376 -1662.635296 -1537.555182
52953    gdb_52954              CC#CC12CC(=O)C1O2       5.19161    0.803040    0.762480   3.8299   78.50 -0.2411 -0.0346  0.2065  1489.3733  0.109576 -420.575657 -420.566885 -420.565941 -420.611209  30.821 -1579.726925 -1587.555099 -1595.852023 -1479.267126
52954    gdb_52955              CC#CC12CC1C(=N)O2       4.46612    0.867780    0.793310   3.4324   83.82 -0.2426  0.0029  0.2455  1462.3469  0.122766 -400.697218 -400.688530 -400.687586 -400.732051  31.283 -1643.736608 -1652.506046 -1661.395966 -1536.088066
52955    gdb_52956              CC#CC12CC1C(=O)C2       4.41437    0.822280    0.772050   3.5614   86.18 -0.2374 -0.0163  0.2211  1509.1329  0.134163 -384.662735 -384.653773 -384.652829 -384.698224  32.209 -1770.702386 -1780.189067 -1789.671983 -1657.088117
52956    gdb_52957              CC#CC12CC1C(=O)N2       4.90929    0.826850    0.768780   4.1924   81.79 -0.2349 -0.0015  0.2334  1487.0016  0.123103 -400.719463 -400.710712 -400.709767 -400.755161  31.396 -1657.695545 -1666.425451 -1675.314743 -1550.589799
52957    gdb_52958              CC#CC12CC1C(=O)O2       4.49157    0.868260    0.793900   4.8518   77.96 -0.2498 -0.0095  0.2403  1438.2245  0.110739 -420.600400 -420.591871 -420.590927 -420.635199  30.246 -1595.253380 -1603.234039 -1611.530963 -1494.321067
52958    gdb_52959              CC#CC12CN1C(=O)C2       4.84765    0.829910    0.786310   4.3850   81.72 -0.2460 -0.0173  0.2287  1471.7604  0.122435 -400.707778 -400.698940 -400.697996 -400.743115  31.380 -1650.363103 -1659.038415 -1667.928335 -1543.030826
52959    gdb_52960               CC#CC12CC(C)C1N2       5.50466    0.762800    0.723940   1.5564   91.75 -0.2276  0.0416  0.2692  1652.2451  0.169820 -365.954431 -365.944792 -365.943848 -365.990561  34.923 -1941.130693 -1952.858209 -1964.120113 -1807.810131
52960    gdb_52961               CC#CC12CC(C)C1O2       5.85411    0.765390    0.728260   1.9820   88.26 -0.2301  0.0293  0.2594  1629.7648  0.156942 -385.836318 -385.826782 -385.825838 -385.871838  34.348 -1879.284661 -1890.188257 -1900.857165 -1752.318883
52961    gdb_52962               CC#CC12CC(O)C1N2       5.72391    0.768070    0.729230   2.7250   84.06 -0.2319  0.0367  0.2686  1582.1791  0.146434 -401.879639 -401.870286 -401.869342 -401.915703  33.563 -1757.864807 -1767.994057 -1778.069969 -1637.617767
52962    gdb_52963               CC#CC12CC(O)C1O2       6.04426    0.768700    0.732150   2.6212   80.24 -0.2379  0.0211  0.2590  1561.9763  0.133737 -421.762033 -421.752925 -421.751980 -421.797461  32.736 -1696.336922 -1705.731359 -1715.213648 -1582.428351
52963    gdb_52964               CC#CC12CC1C(C)C2       5.21426    0.762530    0.722420   0.2918   95.61 -0.2158  0.0490  0.2647  1671.9127  0.181223 -349.913644 -349.903850 -349.902906 -349.949272  35.881 -2064.140655 -2076.660087 -2088.514987 -1924.127709
52964    gdb_52965               CC#CC12CC1C(C)O2       5.14048    0.803410    0.752810   1.6620   88.62 -0.2180  0.0288  0.2468  1587.7206  0.156906 -385.831733 -385.822216 -385.821271 -385.867316  34.424 -1876.407532 -1887.323051 -1897.991332 -1749.481287
52965    gdb_52966               CC#CC12CC1C(O)C2       5.39191    0.765590    0.725790   1.3884   87.98 -0.2199  0.0446  0.2646  1605.0118  0.157805 -385.838987 -385.829464 -385.828520 -385.875004  34.528 -1880.959483 -1891.871237 -1902.540145 -1754.305576
52966    gdb_52967               CC#CC12CN1C(C)C2       5.39189    0.781670    0.741640   1.4682   91.85 -0.2205  0.0310  0.2514  1622.0631  0.169529 -365.950969 -365.941311 -365.940366 -365.986930  35.033 -1938.958257 -1950.673850 -1961.935126 -1805.531646
52967    gdb_52968               CC#CC12CC1C1CC21       4.45607    0.904780    0.840440   0.3455   91.20 -0.1971  0.0436  0.2407  1451.1809  0.158237 -348.662415 -348.653664 -348.652720 -348.697494  32.935 -1906.834816 -1918.231635 -1928.900543 -1779.848330
52968    gdb_52969               CC#CC12CC1C1CN21       4.44459    0.932310    0.862290   1.4164   88.14 -0.2102  0.0304  0.2406  1407.0212  0.146440 -364.699439 -364.690847 -364.689903 -364.734174  32.030 -1781.463538 -1792.070950 -1802.146862 -1660.638563
52969    gdb_52970               CC#CC12CC1C1NC21       4.61119    0.903800    0.843060   1.6642   87.74 -0.1996  0.0413  0.2409  1425.8226  0.146720 -364.702822 -364.694235 -364.693291 -364.737810  32.121 -1783.586401 -1794.196951 -1804.272863 -1662.920185
52970    gdb_52971               CC#CC12CC1C1OC21       4.68959    0.903120    0.843620   1.9229   83.60 -0.2134  0.0324  0.2457  1405.1084  0.134045 -384.587824 -384.579341 -384.578396 -384.622871  31.331 -1723.695059 -1733.482317 -1742.964606 -1609.803431
52971    gdb_52972               CC#CC12CC1N1CC21       4.67405    0.902450    0.839670   1.5338   87.53 -0.2085  0.0352  0.2437  1430.7460  0.146553 -364.700137 -364.691526 -364.690582 -364.735231  31.985 -1781.901539 -1792.497029 -1802.572941 -1661.301840
52972    gdb_52973               CC#CC12CN1C1CC21       4.62953    0.920920    0.854590   1.5028   87.48 -0.2115  0.0246  0.2361  1415.5239  0.146535 -364.699214 -364.690630 -364.689686 -364.733945  32.013 -1781.322348 -1791.934781 -1802.010693 -1660.494863
52973    gdb_52974               CC#CC12NC1C1CC21       4.75986    0.899790    0.842950   1.8475   88.07 -0.1987  0.0333  0.2320  1431.1560  0.146793 -364.703710 -364.695146 -364.694201 -364.738667  32.051 -1784.143629 -1794.768611 -1804.843896 -1663.457961
52974    gdb_52975               CC#CC12NC1C1NC21       4.82765    0.901360    0.842720   3.0107   84.79 -0.1974  0.0300  0.2275  1409.2986  0.134861 -380.733447 -380.724969 -380.724025 -380.768272  31.434 -1654.199693 -1663.989461 -1673.472377 -1539.808567
52975    gdb_52976               CC#CC12NC1C1OC21       4.91182    0.900950    0.843220   3.5912   80.65 -0.2121  0.0216  0.2337  1388.4960  0.122236 -400.618437 -400.610060 -400.609116 -400.653534  30.617 -1594.300821 -1603.265415 -1612.155335 -1486.817942
52976    gdb_52977               CC#CC12OC1C1CC21       4.89974    0.900390    0.845560   2.0916   83.81 -0.2200  0.0197  0.2397  1415.3310  0.134004 -384.587220 -384.578783 -384.577839 -384.621696  31.316 -1723.316044 -1733.132167 -1742.615083 -1609.066108
52977    gdb_52978               CC#CC12OC1C1NC21       4.98762    0.901100    0.844590   3.4915   80.51 -0.2198  0.0168  0.2365  1394.7493  0.122149 -400.616753 -400.608416 -400.607472 -400.651151  30.646 -1593.244096 -1602.233790 -1611.123710 -1485.322588
52978    gdb_52979               CC#CC12OC1C1OC21       5.07601    0.900740    0.844800   3.6133   76.50 -0.2342  0.0078  0.2420  1374.3386  0.109499 -420.500302 -420.492067 -420.491123 -420.534738  29.842 -1532.440984 -1540.606131 -1548.903055 -1431.280886
52979    gdb_52980                CC#CC12CC1C=CC2       4.15399    0.924370    0.851360   0.1199   91.42 -0.2191  0.0181  0.2373  1434.7359  0.159175 -348.733622 -348.724824 -348.723879 -348.768885  32.711 -1951.517849 -1962.885175 -1973.553456 -1824.646825
52980    gdb_52981                CC#CC12CC1N=CN2       4.38190    0.940240    0.866840   3.0221   84.43 -0.2180  0.0184  0.2364  1376.9408  0.136122 -380.842723 -380.834090 -380.833146 -380.877622  31.530 -1722.771366 -1732.463870 -1741.946786 -1608.426676
52981    gdb_52982                CC#CC12CC1N=CO2       4.51278    0.949800    0.876790   2.0802   79.84 -0.2335  0.0095  0.2430  1351.3173  0.123864 -400.719634 -400.711324 -400.710380 -400.754344  29.976 -1657.802849 -1666.809486 -1675.699406 -1550.077124
52982    gdb_52983                CC#CC12CC=CC1N2       4.35586    0.921450    0.848190   1.5726   87.50 -0.2230  0.0032  0.2263  1419.5965  0.147875 -364.773503 -364.764899 -364.763955 -364.808015  31.809 -1827.939365 -1838.539247 -1848.615159 -1706.974455
52983    gdb_52984                CC#CC12CC=CC1O2       4.56060    0.919350    0.846340   1.9992   83.69 -0.2345 -0.0014  0.2330  1405.6817  0.134848 -384.655321 -384.646780 -384.645836 -384.689841  31.240 -1766.050034 -1775.800897 -1785.283813 -1651.827709
52984    gdb_52985                CC#CC12CN1C=NC2       4.36174    0.946110    0.868970   2.1720   83.30 -0.2386 -0.0022  0.2364  1373.7473  0.136073 -380.828464 -380.819942 -380.818997 -380.864092  30.698 -1713.823715 -1723.585873 -1733.068161 -1599.936479
52985    gdb_52986                CC#CC12CC1CC2=O       3.16068    1.016650    0.842990   3.1416   85.92 -0.2324 -0.0106  0.2218  1402.5954  0.134269 -384.662688 -384.653719 -384.652775 -384.697714  32.185 -1770.672893 -1780.155182 -1789.638098 -1656.768087
52986    gdb_52987                CC#CC12CC1NC2=O       3.25132    1.005200    0.846250   3.5777   81.63 -0.2352  0.0052  0.2404  1382.3719  0.123299 -400.719821 -400.711061 -400.710117 -400.754950  31.335 -1657.920194 -1666.644451 -1675.534371 -1550.457395
52987    gdb_52988                CC#CC12CC1OC2=N       3.31032    1.010730    0.842100   2.6830   81.74 -0.2374  0.0132  0.2505  1381.5232  0.122798 -400.695343 -400.686626 -400.685681 -400.730070  31.317 -1642.560028 -1651.311269 -1660.200561 -1534.844971
52988    gdb_52989                CC#CC12CC1OC2=O       3.34248    1.007720    0.840980   4.3460   76.69 -0.2462 -0.0040  0.2422  1364.8751  0.110783 -420.599313 -420.590715 -420.589771 -420.634585  30.272 -1594.571278 -1602.508639 -1610.805563 -1493.935777
52989    gdb_52990                CC#CC12CN1CC2=O       3.20187    1.032240    0.852420   2.0579   82.51 -0.2368 -0.0240  0.2128  1372.8869  0.122460 -400.696869 -400.688049 -400.687105 -400.732076  31.264 -1643.517607 -1652.204214 -1661.094134 -1536.103754
52990    gdb_52991                CC#CC12NC1CC2=O       3.24673    1.012660    0.839470   3.8244   82.59 -0.2303 -0.0198  0.2104  1387.5281  0.122531 -400.696846 -400.687945 -400.687001 -400.732184  31.548 -1643.503174 -1652.138953 -1661.028873 -1536.171525
52991    gdb_52992                CC#CC12OC1CC2=O       3.32900    1.008720    0.838550   2.9286   78.52 -0.2410 -0.0318  0.2092  1375.1505  0.109621 -420.576559 -420.567742 -420.566798 -420.612157  30.822 -1580.292938 -1588.092875 -1596.389799 -1479.862005
52992    gdb_52993                 CC#CC12CC1CC2C       3.00781    0.947980    0.833250   0.2626   94.78 -0.2162  0.0475  0.2638  1513.9168  0.181290 -349.914055 -349.904248 -349.903303 -349.950550  35.856 -2064.398561 -2076.909835 -2088.764108 -1924.929666
52993    gdb_52994                 CC#CC12CC1CC2O       3.16328    0.944210    0.839880   1.3985   87.83 -0.2184  0.0470  0.2654  1464.1341  0.157730 -385.839059 -385.829493 -385.828549 -385.874901  34.629 -1881.004663 -1891.889434 -1902.558342 -1754.240943
52994    gdb_52995                 CC#CC12CC1OC2C       3.22114    0.936570    0.827870   1.7189   87.14 -0.2204  0.0401  0.2606  1478.2204  0.157003 -385.832220 -385.822666 -385.821722 -385.868520  34.425 -1876.713129 -1887.605430 -1898.274338 -1750.236808
52995    gdb_52996                 CC#CC12CN1CC2C       3.04796    0.962710    0.839160   1.6856   91.00 -0.2214  0.0278  0.2492  1486.0749  0.169654 -365.950268 -365.940609 -365.939665 -365.986394  34.928 -1938.518373 -1950.233339 -1961.495243 -1805.195301
52996    gdb_52997                 CC#CC12CN1CC2O       3.23525    0.949450    0.839870   2.3037   84.17 -0.2277  0.0214  0.2490  1441.5294  0.146157 -401.875819 -401.866448 -401.865504 -401.911674  33.629 -1755.467723 -1765.585678 -1775.661590 -1635.089534
52997    gdb_52998                 CC#CC12NC1CC2C       3.15152    0.946720    0.836220   1.8220   91.66 -0.2117  0.0392  0.2508  1490.4427  0.169961 -365.954118 -365.944495 -365.943551 -365.990051  35.020 -1940.934283 -1952.671839 -1963.933743 -1807.490101
52998    gdb_52999                 CC#CC12NC1CC2O       3.33850    0.937740    0.842640   2.8169   84.42 -0.2226  0.0333  0.2559  1441.6598  0.146862 -401.882171 -401.873015 -401.872071 -401.917822  33.306 -1759.453660 -1769.706529 -1779.782441 -1638.947459
52999    gdb_53000                 CC#CC12OC1CC2C       3.22478    0.951390    0.838890   2.0159   87.38 -0.2303  0.0288  0.2591  1471.0169  0.156949 -385.836703 -385.827154 -385.826210 -385.872630  34.346 -1879.526252 -1890.421691 -1901.090599 -1752.815870
53000    gdb_53001                 CC#CC12OC1CC2O       3.39877    0.943960    0.843900   2.1565   80.33 -0.2376  0.0210  0.2586  1424.1242  0.133796 -421.762655 -421.753546 -421.752602 -421.798252  32.723 -1696.727233 -1706.121042 -1715.603958 -1582.924710
53001    gdb_53002                CC#CC12CC1CC=C2       4.13140    0.914260    0.846640   0.2945   91.97 -0.2149  0.0186  0.2335  1450.8720  0.159211 -348.733522 -348.724743 -348.723799 -348.768020  32.760 -1951.455099 -1962.834347 -1973.503255 -1824.104030
53002    gdb_53003                CC#CC12CC1NC=N2       4.40393    0.938590    0.867460   2.8490   83.82 -0.2208  0.0218  0.2426  1381.0996  0.136010 -380.840144 -380.831506 -380.830562 -380.875294  31.588 -1721.153021 -1730.842387 -1740.325303 -1606.965835
53003    gdb_53004                CC#CC12CC1OC=N2       4.54021    0.935290    0.868020   1.6216   78.99 -0.2324  0.0109  0.2433  1362.2861  0.123856 -400.718053 -400.709747 -400.708802 -400.752708  30.013 -1656.810758 -1665.819904 -1674.709197 -1549.050520
53004    gdb_53005                CC#CC12CN1CC=C2       4.23211    0.934210    0.863440   1.2086   88.25 -0.2179  0.0088  0.2266  1413.0337  0.147266 -364.767425 -364.758798 -364.757853 -364.801885  31.871 -1824.125365 -1834.710814 -1844.786099 -1703.127824
53005    gdb_53006                CC#CC12NC1CC=C2       4.36246    0.916240    0.844310   1.7286   88.68 -0.2183  0.0092  0.2274  1430.7800  0.147707 -364.773319 -364.764630 -364.763686 -364.809111  31.953 -1827.823903 -1838.370447 -1848.446359 -1707.662205
53006    gdb_53007                CC#CC12OC1CC=C2       4.54398    0.914950    0.841520   1.9293   84.59 -0.2362 -0.0052  0.2310  1418.4768  0.134754 -384.655603 -384.647006 -384.646062 -384.691224  31.284 -1766.226992 -1775.942714 -1785.425630 -1652.695554
53007    gdb_53008                 CC#CC12CC1CCC2       4.01333    0.880040    0.820730   0.2166   93.37 -0.2199  0.0608  0.2807  1518.6278  0.183307 -349.943508 -349.934345 -349.933401 -349.978961  34.190 -2082.880584 -2095.795974 -2107.650874 -1942.757824
53008    gdb_53009                 CC#CC12CC1CCO2       4.10825    0.912900    0.849160   1.3692   86.22 -0.2157  0.0463  0.2619  1451.2974  0.158864 -385.856695 -385.847741 -385.846797 -385.891974  32.779 -1892.071412 -1903.340219 -1914.009127 -1764.954404
53009    gdb_53010                 CC#CC12CC1COC2       4.21710    0.886840    0.827240   1.6252   86.24 -0.2294  0.0515  0.2809  1464.1813  0.159417 -385.862510 -385.853611 -385.852667 -385.897968  32.466 -1895.720377 -1907.023696 -1917.692604 -1768.715693
53010    gdb_53011                 CC#CC12CC1OCC2       4.22397    0.882460    0.825160   1.3056   85.85 -0.2169  0.0553  0.2722  1470.0060  0.159123 -385.857863 -385.848901 -385.847957 -385.893272  32.743 -1892.804342 -1904.068129 -1914.737037 -1765.768910
53011    gdb_53012                 CC#CC12CC1OCO2       4.35564    0.914250    0.851620   1.3498   78.79 -0.2198  0.0353  0.2551  1404.9729  0.134634 -421.773718 -421.765005 -421.764061 -421.808307  31.327 -1703.669365 -1713.311668 -1722.794584 -1589.234313
53012    gdb_53013                 CC#CC12CCCC1N2       4.18546    0.879960    0.818620   1.6972   89.57 -0.2275  0.0507  0.2782  1502.0359  0.171937 -365.984631 -365.975642 -365.974697 -366.019587  33.302 -1960.081465 -1972.216861 -1983.478138 -1826.024207
53013    gdb_53014                 CC#CC12CCCC1O2       4.42343    0.879700    0.816930   1.9259   86.01 -0.2365  0.0359  0.2724  1486.1501  0.159054 -385.870478 -385.861574 -385.860630 -385.905153  32.679 -1900.720368 -1912.020551 -1922.689459 -1773.224345
53014    gdb_53015                 CC#CC12CN1CCC2       4.10852    0.898420    0.835110   1.3798   89.67 -0.2234  0.0479  0.2713  1481.8577  0.171501 -365.978142 -365.969151 -365.968207 -366.013000  33.326 -1956.009559 -1968.143700 -1979.405604 -1821.890805
53015    gdb_53016                 CC#CC12COCC1N2       4.43142    0.885930    0.824940   1.5010   82.46 -0.2376  0.0413  0.2789  1447.6717  0.148118 -401.903440 -401.894759 -401.893815 -401.938011  31.503 -1772.800149 -1783.351085 -1793.426997 -1651.616238
53016    gdb_53017                 CC#CC12COCC1O2       4.58478    0.886930    0.821970   2.8289   79.07 -0.2456  0.0249  0.2704  1434.8750  0.134798 -421.783811 -421.775063 -421.774119 -421.819170  31.051 -1710.002813 -1719.623154 -1729.106070 -1596.050944
53017    gdb_53018             CC#CC12CC3C(C1)C23       4.65019    0.931530    0.887050   0.3692   90.24 -0.2320  0.0459  0.2779  1395.3715  0.159436 -348.684232 -348.675899 -348.674955 -348.718386  31.595 -1920.525180 -1932.184297 -1942.853205 -1792.958248
53018    gdb_53019             CC#CC12CC3C(C1)N23       4.68887    0.952860    0.905450   1.6313   86.74 -0.2386  0.0251  0.2637  1358.0922  0.147800 -364.733726 -364.725452 -364.724508 -364.768305  30.711 -1802.978939 -1813.785899 -1823.861811 -1682.056072
53019    gdb_53020             CC#CC12CC3C(O1)C23       4.89514    0.951250    0.907330   1.8045   82.72 -0.2308  0.0241  0.2549  1342.2316  0.134835 -384.596110 -384.587982 -384.587038 -384.630248  30.300 -1728.894599 -1738.904623 -1748.387539 -1614.432565
53020    gdb_53021               CC#CC12CC3C1N3C2       4.85747    0.924740    0.882130   2.0586   86.33 -0.2271  0.0360  0.2631  1379.8602  0.147676 -364.722478 -364.714227 -364.713283 -364.757184  30.689 -1795.920718 -1806.742111 -1816.818023 -1675.077545
53021    gdb_53022               CC#CC12CC3C1CC23       3.96026    1.008500    0.897860   0.3298   91.59 -0.2346  0.0488  0.2834  1370.0946  0.159090 -348.660519 -348.652183 -348.651239 -348.695050  31.306 -1905.645059 -1917.302294 -1927.971202 -1778.314698
53022    gdb_53023               CC#CC12CC3C1CN23       4.10621    1.024030    0.916040   1.7847   88.04 -0.2271  0.0295  0.2565  1333.7632  0.147220 -364.691238 -364.682994 -364.682050 -364.725669  30.638 -1776.317337 -1787.143122 -1797.219034 -1655.301599
53023    gdb_53024               CC#CC12CC3C1OC23       4.09857    1.000540    0.888990   1.8399   83.88 -0.2299  0.0380  0.2679  1344.1734  0.134597 -384.571796 -384.563604 -384.562660 -384.606802  30.173 -1713.637345 -1723.607208 -1733.090124 -1599.719989
53024    gdb_53025               CC#CC12CN3C1CC23       4.15671    0.989470    0.887980   2.3039   87.24 -0.2379  0.0389  0.2768  1362.5271  0.147295 -364.691602 -364.683328 -364.682384 -364.727195  30.584 -1776.545750 -1787.352710 -1797.428622 -1656.259177
53025    gdb_53026               CC#CC12NC3C1NC23       4.11573    1.010050    0.900140   1.1388   84.21 -0.2251  0.0283  0.2534  1332.8791  0.136053 -380.725592 -380.717470 -380.716526 -380.760820  29.939 -1649.270610 -1659.283771 -1668.766687 -1535.132370
53026    gdb_53027               CC#CC12NC3C1OC23       4.17455    1.002770    0.893220   1.6944   80.25 -0.2353  0.0207  0.2560  1322.6839  0.122943 -400.603057 -400.594984 -400.594040 -400.637921  29.507 -1584.649733 -1593.805089 -1602.695009 -1477.020644
53027    gdb_53028               CC#CC12OC3C1CC23       4.09235    1.015830    0.908000   2.0110   83.73 -0.2288  0.0209  0.2496  1329.1859  0.134593 -384.572081 -384.563930 -384.562986 -384.606519  30.154 -1713.816185 -1723.811776 -1733.294692 -1599.542404
53028    gdb_53029               CC#CC12OC3C1NC23       4.18122    1.012700    0.904350   0.8110   80.36 -0.2361  0.0153  0.2515  1314.7275  0.122898 -400.602677 -400.594615 -400.593670 -400.637421  29.523 -1584.411279 -1593.573538 -1602.462831 -1476.706890
53029    gdb_53030               CC#CC12OC3C1OC23       4.24764    1.003930    0.896490   1.2422   76.55 -0.2430  0.0075  0.2504  1305.4907  0.109739 -420.479321 -420.471307 -420.470363 -420.513998  29.072 -1519.275218 -1527.579044 -1535.875968 -1418.266349
53030    gdb_53031               CC#CC12CC3CC1C23       5.15488    0.891270    0.846110   0.2978   91.64 -0.2174  0.0496  0.2670  1441.9950  0.159479 -348.685360 -348.676993 -348.676049 -348.719672  31.531 -1921.233010 -1932.870792 -1943.539700 -1793.765224
53031    gdb_53032               CC#CC12CC3CC1N23       5.36346    0.903060    0.854230   1.6221   87.70 -0.2277  0.0316  0.2593  1413.1339  0.147925 -364.734051 -364.725779 -364.724835 -364.768463  30.622 -1803.182880 -1813.991095 -1824.067007 -1682.155219
53032    gdb_53033               CC#CC12CC3CN1C23       5.25212    0.906920    0.860090   1.5885   87.97 -0.2246  0.0410  0.2656  1408.6135  0.147619 -364.721718 -364.713462 -364.712518 -364.756426  30.662 -1795.443811 -1806.262066 -1816.337978 -1674.601893
53033    gdb_53034               CC#CC12CC3OC1C23       5.36763    0.889040    0.847700   1.8109   83.95 -0.2174  0.0398  0.2572  1399.9509  0.135060 -384.598309 -384.590137 -384.589193 -384.632694  30.215 -1730.274491 -1740.256905 -1749.739821 -1615.967452
53034    gdb_53035               CC#CC12CN3CC1C23       5.43337    0.888590    0.845280   1.7983   87.82 -0.2172  0.0410  0.2581  1421.2636  0.147815 -364.712203 -364.703965 -364.703020 -364.746623  30.641 -1789.473063 -1800.302613 -1810.377898 -1668.450422
53035    gdb_53036               CC#CC12OC3CC1C23       5.38916    0.912000    0.870040   1.7737   84.22 -0.2182  0.0256  0.2438  1384.2659  0.134984 -384.597599 -384.589452 -384.588508 -384.631989  30.177 -1729.828960 -1739.827061 -1749.309977 -1615.525058
53036    gdb_53037                 CC#CC12CCC1C2C       3.23379    0.912630    0.813450   0.1612   95.48 -0.2140  0.0475  0.2614  1540.0609  0.181448 -349.912627 -349.902797 -349.901853 -349.948917  35.811 -2063.502478 -2075.999320 -2087.854220 -1923.904943
53037    gdb_53038                 CC#CC12CCC1C2O       3.43278    0.910070    0.821380   1.4266   87.96 -0.2188  0.0428  0.2616  1484.5218  0.157983 -385.837164 -385.827660 -385.826716 -385.872588  34.516 -1879.815534 -1890.739210 -1901.408118 -1752.789514
53038    gdb_53039                 CC#CC12CCC1N2C       3.39965    0.927100    0.831250   0.9479   92.02 -0.2261  0.0397  0.2658  1498.2370  0.169393 -365.944485 -365.934826 -365.933882 -365.980678  34.941 -1934.889489 -1946.604454 -1957.866358 -1801.608459
53039    gdb_53040                 CC#CC12CCN1C2C       3.45011    0.915120    0.822670   1.5974   91.73 -0.2170  0.0286  0.2456  1509.5162  0.169670 -365.949478 -365.939794 -365.938850 -365.985587  35.005 -1938.022641 -1949.721919 -1960.983823 -1804.688901
53040    gdb_53041                 CC#CC12COC1C2C       3.42848    0.906780    0.808610   1.7163   87.71 -0.2209  0.0391  0.2600  1502.7603  0.157332 -385.827705 -385.818113 -385.817168 -385.863900  34.223 -1873.879926 -1884.748382 -1895.416662 -1747.337716
53041    gdb_53042                 CC#CC12COC1C2O       3.71031    0.897880    0.811250   1.8043   80.05 -0.2256  0.0321  0.2577  1452.4237  0.134137 -421.751192 -421.742103 -421.741159 -421.786775  32.585 -1689.534097 -1698.940457 -1708.423373 -1575.722790
53042    gdb_53043                 CC#CC12OCC1C2C       3.38842    0.933000    0.836130   1.7083   88.44 -0.2180  0.0253  0.2433  1478.6314  0.157286 -385.827515 -385.817970 -385.817026 -385.863186  34.213 -1873.760699 -1884.658648 -1895.327556 -1746.889675
53043    gdb_53044                 CC#CC12OCC1C2O       3.59735    0.928590    0.844720   2.0978   80.62 -0.2258  0.0145  0.2403  1422.5579  0.134051 -421.751371 -421.742306 -421.741362 -421.786789  32.584 -1689.646421 -1699.067841 -1708.550757 -1575.731575
53044    gdb_53045                 CC#CC12CCC1CC2       3.25325    0.972590    0.870140   0.1901   93.08 -0.2282  0.0487  0.2769  1458.7581  0.182099 -349.912438 -349.902916 -349.901972 -349.950084  34.378 -2063.383879 -2076.073993 -2087.928893 -1924.637246
53045    gdb_53046                 CC#CC12CCC1CO2       3.45109    0.989300    0.886070   1.8222   86.04 -0.2350  0.0280  0.2630  1405.1997  0.158196 -385.834341 -385.825227 -385.824282 -385.870189  32.740 -1878.044076 -1889.212481 -1899.880761 -1751.284120
53046    gdb_53047                 CC#CC12CCC1OC2       3.46352    0.966650    0.866360   1.9361   85.69 -0.2375  0.0375  0.2750  1419.4078  0.158367 -385.834585 -385.825458 -385.824514 -385.870831  32.665 -1878.197188 -1889.357435 -1900.026343 -1751.686981
53047    gdb_53048                 CC#CC12CNC1CN2       3.47403    0.977860    0.873240   1.5335   86.09 -0.2187  0.0354  0.2541  1411.1044  0.159422 -381.989332 -381.980147 -381.979202 -382.025750  33.078 -1814.427213 -1825.550438 -1836.218718 -1687.664748
53048    gdb_53049                 CC#CC12CNC1CO2       3.55809    0.988400    0.883200   2.8064   82.56 -0.2240  0.0236  0.2475  1383.3571  0.146912 -401.871354 -401.862408 -401.861464 -401.906969  32.075 -1752.665895 -1763.050541 -1773.126453 -1632.137104
53049    gdb_53050                 CC#CC12COC1CN2       3.58396    0.973710    0.870740   1.2012   82.35 -0.2245  0.0272  0.2516  1394.9567  0.146974 -401.872148 -401.863221 -401.862276 -401.907440  31.977 -1753.164137 -1763.560706 -1773.635991 -1632.432661
53050    gdb_53051                 CC#CC12COC1CO2       3.65740    0.983840    0.881050   2.1025   78.81 -0.2416  0.0153  0.2569  1367.3298  0.134351 -421.753503 -421.744724 -421.743780 -421.789101  31.028 -1690.984270 -1700.585158 -1710.068074 -1577.182376
53051    gdb_53052                CC#CC1=C(CCC1)C       3.06291    0.927550    0.730080   0.2505  100.81 -0.2038 -0.0005  0.2034  1613.7873  0.181733 -349.969600 -349.959474 -349.958529 -350.005934  35.953 -2099.253548 -2111.564647 -2123.418920 -1959.683624
53052    gdb_53053                CC#CC1=C(COC1)C       3.14665    0.927700    0.729490   2.1737   93.43 -0.2132 -0.0106  0.2026  1569.3344  0.157394 -385.886088 -385.876011 -385.875067 -385.922987  34.435 -1910.515784 -1921.079898 -1931.748806 -1784.415340
53053    gdb_53054               CC#CC1=CC(=N)OC1       6.25287    0.733060    0.661570   4.4448   92.30 -0.2340 -0.0517  0.1824  1653.5295  0.124130 -400.758556 -400.749783 -400.748838 -400.793826  30.808 -1682.226755 -1690.942855 -1699.832147 -1574.852435
53054    gdb_53055               CC#CC1=CC(=O)CC1       5.38984    0.733220    0.653220   4.7972   94.25 -0.2332 -0.0604  0.1728  1682.3282  0.135156 -384.718637 -384.709527 -384.708583 -384.754373  31.840 -1805.781394 -1815.175204 -1824.658120 -1692.322120
53055    gdb_53056               CC#CC1=CC(=O)NC1       6.06499    0.729530    0.656540   5.1203   88.33 -0.2414 -0.0481  0.1933  1654.5528  0.123922 -400.783257 -400.774095 -400.773151 -400.819446  31.527 -1697.726855 -1706.198854 -1715.088774 -1590.929215
53056    gdb_53057                CC#CC1=CC(C)CC1       4.66295    0.714960    0.642850   0.2908  101.06 -0.2115 -0.0059  0.2056  1817.3206  0.181855 -349.962822 -349.952840 -349.951896 -349.999473  35.748 -2095.000292 -2107.401753 -2119.256653 -1955.629288
53057    gdb_53058                CC#CC1=CC(C)OC1       5.10757    0.722680    0.661630   1.9223   93.76 -0.2200 -0.0160  0.2041  1742.0953  0.157578 -385.883524 -385.873701 -385.872757 -385.920210  34.282 -1908.906851 -1919.630352 -1930.299260 -1782.672748
53058    gdb_53059                CC#CC1=CC(O)CC1       4.57156    0.732150    0.669620   2.3285   92.90 -0.2246 -0.0192  0.2054  1713.3959  0.158518 -385.887278 -385.877557 -385.876613 -385.924070  34.455 -1911.262520 -1922.050027 -1932.718935 -1785.094933
53059    gdb_53060                CC#CC1=NC(C)CO1       4.97806    0.767750    0.695750   0.9397   87.40 -0.2356 -0.0185  0.2171  1666.5990  0.146598 -401.949029 -401.939393 -401.938449 -401.986401  33.013 -1801.407657 -1811.359322 -1821.435234 -1681.981399
53060    gdb_53061                CC#CC1=CC2CC1C2       5.13775    0.826590    0.802640   0.2707   96.92 -0.2029 -0.0138  0.1890  1519.9662  0.160016 -348.709016 -348.700627 -348.699682 -348.744051  31.448 -1936.077363 -1947.701340 -1958.369620 -1809.063266
53061    gdb_53062                CC#CC1=CC2CC1O2       5.36966    0.827360    0.802700   2.0232   88.91 -0.2152 -0.0271  0.1881  1480.6610  0.135645 -384.624540 -384.616306 -384.615362 -384.659673  30.208 -1746.734680 -1756.678188 -1766.161104 -1632.897017
53062    gdb_53063                CC#CC1=CC2CC2C1       5.70071    0.774040    0.728870   0.2439   96.95 -0.2053 -0.0081  0.1972  1610.8992  0.159533 -348.740325 -348.731546 -348.730602 -348.775464  32.436 -1955.724042 -1967.103291 -1977.772199 -1828.775207
53063    gdb_53064                CC#CC1=CC2CN2C1       5.94218    0.780500    0.735650   1.7591   93.42 -0.2087 -0.0181  0.1906  1576.1676  0.147866 -364.775777 -364.767184 -364.766240 -364.810367  31.447 -1829.366320 -1839.973105 -1850.049017 -1708.450356
53064    gdb_53065                CC#CC1=CC2NC2C1       5.86600    0.775330    0.728400   1.3048   93.19 -0.2114 -0.0143  0.1971  1587.8890  0.148082 -364.778515 -364.769874 -364.768930 -364.813657  31.632 -1831.084440 -1841.661104 -1851.737016 -1710.514860
53065    gdb_53066                CC#CC1=CC2OC2C1       5.92834    0.777400    0.729720   2.2279   88.72 -0.2207 -0.0262  0.1945  1562.5707  0.135252 -384.662188 -384.653639 -384.652695 -384.697321  30.909 -1770.359139 -1780.104981 -1789.587897 -1656.521476
53066    gdb_53067                CC#CC1=NC2CC2O1       6.31054    0.825280    0.778680   1.1833   83.45 -0.2337 -0.0238  0.2099  1485.9083  0.123914 -400.721600 -400.713300 -400.712356 -400.756776  29.778 -1659.036532 -1668.049444 -1676.939364 -1551.603226
53067    gdb_53068               CC#CC1=CCC(=O)C1       5.51761    0.726740    0.649880   3.1429   89.64 -0.2274 -0.0231  0.2043  1688.6171  0.134243 -384.709731 -384.700550 -384.699606 -384.745973  32.233 -1800.192799 -1809.542056 -1819.024972 -1687.051044
53068    gdb_53069               CC#CC1=CCC(=O)N1       5.36236    0.762080    0.672810   4.1810   86.30 -0.2104 -0.0267  0.1837  1626.9139  0.123402 -400.781128 -400.772079 -400.771135 -400.817651  31.832 -1696.390888 -1704.933795 -1713.823715 -1589.802837
53069    gdb_53070               CC#CC1=CNC(=O)C1       6.27577    0.719280    0.650530   3.2793   88.53 -0.2008 -0.0215  0.1793  1667.0383  0.123715 -400.782782 -400.773773 -400.772829 -400.818524  31.731 -1697.428788 -1705.996796 -1714.886716 -1590.350652
53070    gdb_53071               CC#CC1=NCC(=N)N1       5.58104    0.773680    0.685270   4.6885   86.36 -0.2268 -0.0334  0.1934  1611.3534  0.124226 -396.934781 -396.925713 -396.924769 -396.970992  31.602 -1631.934418 -1640.464776 -1649.354696 -1524.790394
53071    gdb_53072               CC#CC1=NCC(=O)N1       5.60763    0.773500    0.685530   4.2001   80.84 -0.2460 -0.0414  0.2046  1586.4674  0.112206 -416.838931 -416.830155 -416.829211 -416.875166  30.421 -1584.058619 -1591.883656 -1600.180580 -1483.667219
53072    gdb_53073               CC#CC1=NCC(=O)O1       5.56236    0.796750    0.703010   3.3384   76.98 -0.2665 -0.0502  0.2163  1542.0266  0.099760 -436.713825 -436.705332 -436.704388 -436.749755  29.036 -1517.824417 -1524.938486 -1532.642414 -1423.979191
53073    gdb_53074                CC#CC1=CCC(C)C1       4.97117    0.704010    0.633650   0.2640  100.16 -0.2110 -0.0052  0.2059  1832.1010  0.181771 -349.962787 -349.952817 -349.951873 -349.999885  35.739 -2094.978330 -2107.387320 -2119.242220 -1955.887822
53074    gdb_53075                CC#CC1=CCC(O)C1       4.37086    0.751690    0.697760   1.8433   92.44 -0.2196 -0.0135  0.2061  1671.3425  0.158423 -385.887617 -385.878109 -385.877165 -385.923293  34.339 -1911.475245 -1922.396412 -1933.065320 -1784.607358
53075    gdb_53076                CC#CC1=NCC(C)O1       4.69373    0.787400    0.708590   1.2824   86.61 -0.2345 -0.0171  0.2175  1641.7575  0.146528 -401.951280 -401.941694 -401.940750 -401.988929  33.005 -1802.820179 -1812.803220 -1822.879132 -1683.567741
53076    gdb_53077                CC#CC1=CCC2CC12       4.49097    0.854570    0.758340   0.2708   95.86 -0.2085 -0.0083  0.2001  1550.6821  0.159479 -348.739567 -348.730789 -348.729844 -348.774706  32.421 -1955.248391 -1966.628266 -1977.296547 -1828.299555
53077    gdb_53078                CC#CC1=CCC2NC12       4.64304    0.852740    0.757400   1.4533   92.59 -0.2125 -0.0123  0.2002  1532.6570  0.148070 -364.778107 -364.769466 -364.768522 -364.813282  31.599 -1830.828416 -1841.405080 -1851.480992 -1710.279545
53078    gdb_53079                CC#CC1=CCC2OC12       4.77344    0.851410    0.758320   1.8730   88.46 -0.2201 -0.0228  0.1973  1513.2045  0.135213 -384.661629 -384.653066 -384.652122 -384.697010  30.891 -1770.008361 -1779.745418 -1789.228334 -1656.326321
53079    gdb_53080                CC#CC1=CCN2CC12       4.75716    0.852520    0.762000   1.8352   92.23 -0.2121 -0.0175  0.1946  1523.7499  0.147785 -364.774858 -364.766261 -364.765317 -364.809406  31.453 -1828.789639 -1839.393914 -1849.469826 -1707.847320
53080    gdb_53081                CC#CC1=NCC2CN12       4.66616    0.908440    0.802610   1.3909   86.86 -0.2361 -0.0282  0.2078  1450.0498  0.136284 -380.832179 -380.823677 -380.822733 -380.867782  30.415 -1716.154911 -1725.929619 -1735.412535 -1602.251988
53081    gdb_53082                 CC#CC1=CCCC1=O       3.64081    0.928770    0.750260   3.0226   90.32 -0.2331 -0.0473  0.1857  1512.7908  0.134986 -384.715455 -384.706278 -384.705334 -384.751711  31.924 -1803.784661 -1813.136427 -1822.619343 -1690.651691
53082    gdb_53083                 CC#CC1=CCNC1=O       3.74386    0.943080    0.760470   3.5539   86.18 -0.2330 -0.0377  0.1953  1470.9803  0.123933 -400.781089 -400.771990 -400.771046 -400.817141  31.505 -1696.366415 -1704.877947 -1713.767867 -1589.482807
53083    gdb_53084                 CC#CC1=CCOC1=N       3.82151    0.938410    0.760570   2.9075   87.33 -0.2321 -0.0410  0.1911  1469.4734  0.124017 -400.754735 -400.745962 -400.745018 -400.790176  30.819 -1679.829043 -1688.545143 -1697.435063 -1572.562027
53084    gdb_53085                 CC#CC1=CCOC1=O       3.87423    0.939560    0.763400   4.4752   82.12 -0.2454 -0.0530  0.1924  1449.2846  0.111854 -420.657447 -420.648822 -420.647877 -420.692971  29.861 -1631.050886 -1638.971304 -1647.267601 -1530.573517
53085    gdb_53086                  CC#CC1=CCCC1C       3.21581    0.922900    0.742520   0.3488   99.32 -0.2114 -0.0057  0.2058  1592.4780  0.181883 -349.963044 -349.953075 -349.952131 -350.000125  35.719 -2095.139599 -2107.549217 -2119.404117 -1956.038424
53086    gdb_53087                  CC#CC1=CCCC1O       3.44166    0.893940    0.757120   1.5044   92.30 -0.2207 -0.0143  0.2063  1553.3221  0.158409 -385.886797 -385.877039 -385.876095 -385.923509  34.511 -1910.960688 -1921.724977 -1932.393885 -1784.742900
53087    gdb_53088                  CC#CC1=CCOC1C       3.47372    0.910300    0.752030   1.9769   92.14 -0.2193 -0.0156  0.2037  1542.4843  0.157562 -385.883758 -385.873938 -385.872994 -385.920874  34.257 -1909.053688 -1919.779072 -1930.447980 -1783.089414
53088    gdb_53089                  CC#CC1=CCCCC1       4.45684    0.775500    0.681600   0.1332   99.36 -0.2102 -0.0013  0.2089  1713.2237  0.183301 -349.965269 -349.955799 -349.954855 -350.000829  34.592 -2096.535807 -2109.258552 -2121.113452 -1956.480191
53089    gdb_53090                  CC#CC1=CCCOC1       4.68650    0.788980    0.694750   1.3768   92.43 -0.2185 -0.0093  0.2092  1645.2434  0.159263 -385.880735 -385.871493 -385.870549 -385.916610  33.023 -1907.156728 -1918.244812 -1928.913720 -1780.413715
53090    gdb_53091                  CC#CC1=CCOCC1       4.87092    0.771570    0.684120   1.5308   92.16 -0.2177 -0.0094  0.2083  1659.9166  0.159178 -385.880436 -385.871188 -385.870244 -385.916305  33.016 -1906.969103 -1918.053422 -1928.722330 -1780.222325
53091    gdb_53092                  CC#CC1=NCCCO1       4.86970    0.822890    0.725240   1.3135   87.04 -0.2362 -0.0107  0.2255  1588.5564  0.147902 -401.943350 -401.934256 -401.933311 -401.979312  31.991 -1797.844033 -1808.135808 -1818.211093 -1677.532987
53092    gdb_53093               CC#CC1C(C)C1(C)C       2.54605    0.938740    0.849770   0.2499   97.09 -0.2210  0.0575  0.2785  1559.5621  0.202271 -351.137478 -351.125971 -351.125027 -351.175934  40.825 -2204.255884 -2217.477499 -2230.518391 -2052.646572
53093    gdb_53094               CC#CC1C(C)C1(C)O       2.59686    0.935340    0.847380   1.3641   89.61 -0.2173  0.0562  0.2734  1512.9537  0.178611 -387.063151 -387.051986 -387.051042 -387.100686  39.675 -2021.281790 -2032.940280 -2044.795180 -1882.209480
53094    gdb_53095               CC#CC1C(O)C1(C)C       2.76766    0.944490    0.875470   1.5151   89.90 -0.2306  0.0453  0.2759  1489.5313  0.178810 -387.061977 -387.050898 -387.049954 -387.098572  39.472 -2020.545095 -2032.257550 -2044.112450 -1880.882926
53095    gdb_53096               CC#CC1C(O)C1(C)O       2.79185    0.946100    0.875240   1.0755   82.22 -0.2311  0.0416  0.2727  1441.8091  0.154910 -422.986236 -422.975366 -422.974421 -423.022758  38.434 -1836.683702 -1846.749574 -1857.417855 -1710.090664
53096    gdb_53097               CC#CC1N(C)C1(C)C       2.75974    0.935020    0.864160   1.5340   93.94 -0.2109  0.0437  0.2546  1522.3196  0.190336 -367.170869 -367.159566 -367.158622 -367.207873  40.056 -2076.604866 -2089.065312 -2101.513208 -1930.461785
53097    gdb_53098                CC#CC1C(C#C)N1C       2.23799    1.133570    0.936930   1.6345   88.11 -0.2192  0.0216  0.2408  1360.0201  0.143985 -364.721208 -364.710885 -364.709941 -364.757721  36.180 -1795.123781 -1804.644975 -1814.720887 -1675.414517
53098    gdb_53099                CC#CC1C(C#N)N1C       2.27078    1.147720    0.952350   2.9745   82.83 -0.2413  0.0024  0.2437  1324.1580  0.133704 -380.827653 -380.817694 -380.816750 -380.864106  34.082 -1713.314806 -1722.175233 -1731.658149 -1599.945265
53099    gdb_53100                CC#CC1C(C)C1C#C       2.13156    1.118150    0.925530   0.6508   91.30 -0.2270  0.0360  0.2629  1399.7373  0.155940 -348.691605 -348.681122 -348.680178 -348.728324  37.076 -1925.151804 -1935.461777 -1946.130685 -1799.194432
53100    gdb_53101                CC#CC1C(C)C1C#N       2.16480    1.129900    0.939670   3.7848   85.98 -0.2455  0.0181  0.2636  1364.4539  0.145712 -364.799784 -364.789676 -364.788732 -364.836450  34.919 -1844.430929 -1854.087037 -1864.162949 -1724.817673
53101    gdb_53102                CC#CC1C(N)C1C#N       2.21264    1.146950    0.955660   3.9609   82.44 -0.2338  0.0143  0.2481  1325.4757  0.134589 -380.842236 -380.832106 -380.831161 -380.879063  34.606 -1722.465769 -1731.218892 -1740.701181 -1609.330917
53102    gdb_53103                CC#CC1C(O)C1C#C       2.17885    1.171790    0.960860   1.6924   83.94 -0.2328  0.0290  0.2618  1320.4796  0.132187 -384.613828 -384.603643 -384.602699 -384.650015  35.836 -1740.012804 -1748.732041 -1758.214957 -1626.836535
53103    gdb_53104                CC#CC1C(O)C1C#N       2.21058    1.188680    0.976890   4.0275   78.75 -0.2584  0.0109  0.2692  1284.2752  0.122055 -400.721405 -400.711700 -400.710756 -400.757119  33.575 -1658.914168 -1667.045429 -1675.935349 -1551.818462
53104    gdb_53105                CC#CC1C(C)C1C=O       2.11564    1.018180    0.830020   3.3174   86.98 -0.2352 -0.0193  0.2159  1490.8085  0.156262 -385.870328 -385.859943 -385.858999 -385.907225  35.867 -1900.626242 -1910.997083 -1921.665991 -1774.524543
53105    gdb_53106                CC#CC1C(C)N1C=O       2.16251    1.167970    0.917780   3.4972   83.26 -0.2405  0.0055  0.2460  1364.3871  0.144686 -401.921737 -401.911554 -401.910610 -401.958318  34.751 -1784.281681 -1793.890099 -1803.966011 -1664.359063
53106    gdb_53107                CC#CC1C(C=O)N1C       2.42081    1.142080    1.001890   1.2849   84.31 -0.2281 -0.0364  0.1917  1304.1983  0.144216 -401.898430 -401.888213 -401.887268 -401.934881  34.916 -1769.656329 -1779.243411 -1789.318696 -1649.652135
53107    gdb_53108                CC#CC1C(O)C1C=O       2.23496    1.034900    0.853260   4.0681   79.83 -0.2400 -0.0211  0.2189  1419.8309  0.132460 -421.793278 -421.783199 -421.782255 -421.829623  34.596 -1715.943441 -1724.728567 -1734.211483 -1602.610295
53108    gdb_53109                CC#CC1C(C)CC1=O       2.51622    1.050560    0.825900   2.6384   85.92 -0.2293 -0.0193  0.2099  1456.8216  0.156323 -385.881515 -385.871423 -385.870479 -385.918804  35.316 -1907.646185 -1918.200887 -1928.869795 -1781.790470
53109    gdb_53110                CC#CC1C(C)NC1=O       2.39382    1.100120    0.825510   3.6661   82.69 -0.2329  0.0320  0.2650  1428.0091  0.145700 -401.954142 -401.944131 -401.943187 -401.991583  34.640 -1804.616110 -1814.332459 -1824.408371 -1685.233150
53110    gdb_53111                CC#CC1C(C)OC1=N       2.49577    1.084520    0.830740   2.8093   82.45 -0.2510  0.0250  0.2760  1425.6573  0.145707 -401.931280 -401.921491 -401.920547 -401.967945  34.101 -1790.269999 -1800.125656 -1810.201568 -1670.400093
53111    gdb_53112                CC#CC1C(C)OC1=O       2.51248    1.082190    0.831460   4.2544   77.57 -0.2513  0.0084  0.2597  1406.5747  0.133731 -421.836455 -421.826828 -421.825884 -421.873119  33.063 -1743.037397 -1752.106157 -1761.589073 -1629.904427
53112    gdb_53113                CC#CC1C(O)CC1=O       2.62390    1.047270    0.830030   3.1415   79.54 -0.2291 -0.0203  0.2088  1417.6742  0.132592 -421.801895 -421.792048 -421.791104 -421.838781  34.138 -1721.350686 -1730.281394 -1739.764310 -1608.357023
53113    gdb_53114                CC#CC1N(C)CC1=O       2.26792    1.161810    0.847430   2.8648   82.65 -0.2257 -0.0260  0.1997  1401.1935  0.144526 -401.910920 -401.900915 -401.899970 -401.947873  34.382 -1777.493916 -1787.214030 -1797.289315 -1657.804732
53114    gdb_53115                 CC#CC1C(C)CC1C       1.98775    1.205300    0.851760   0.1376   95.14 -0.2363  0.0563  0.2926  1491.0222  0.203766 -351.135932 -351.125096 -351.124152 -351.173356  38.824 -2203.285755 -2216.928429 -2229.969321 -2051.028854
53115    gdb_53116                 CC#CC1C(C)CC1O       2.03067    1.234200    0.873690   1.8110   87.62 -0.2422  0.0464  0.2886  1421.7138  0.180672 -387.063926 -387.053597 -387.052653 -387.100153  37.292 -2021.768110 -2033.951197 -2045.806097 -1881.875018
53116    gdb_53117                 CC#CC1C(C)OC1C       2.31939    1.117190    0.869110   1.7752   87.75 -0.2430  0.0481  0.2911  1441.7101  0.179649 -387.063679 -387.052990 -387.052046 -387.102552  37.233 -2021.613115 -2033.570299 -2045.425199 -1883.380412
53117    gdb_53118                 CC#CC1C(O)CC1O       2.08968    1.243010    0.884130   1.4838   80.57 -0.2425  0.0469  0.2894  1368.9834  0.156941 -422.985562 -422.975419 -422.974475 -423.021833  36.132 -1836.260761 -1846.782832 -1857.451740 -1709.510219
53118    gdb_53119                 CC#CC1C(O)CN1C       2.13289    1.241480    0.887830   2.2933   84.36 -0.2172  0.0336  0.2508  1383.8175  0.168899 -403.096484 -403.086273 -403.085328 -403.132515  36.310 -1893.594376 -1904.962329 -1916.223606 -1759.955667
53119    gdb_53120               CC#CC1C2C3C1CN23       5.59417    0.885420    0.855510   1.8866   84.75 -0.2287  0.0524  0.2812  1407.9053  0.147823 -364.715897 -364.707670 -364.706725 -364.750689  30.294 -1791.791081 -1802.627534 -1812.702819 -1671.001874
53120    gdb_53121               CC#CC1C2C3CC1C23       4.35867    0.962220    0.924980   0.0796   87.91 -0.2339  0.0529  0.2868  1357.8049  0.159603 -348.679970 -348.671669 -348.670725 -348.714420  31.161 -1917.850737 -1929.529934 -1940.198842 -1790.469547
53121    gdb_53122               CC#CC1C2C3CC1N23       4.47380    0.960920    0.921040   2.1213   83.59 -0.2439  0.0438  0.2877  1340.6537  0.148226 -364.729299 -364.721093 -364.720149 -364.763902  30.158 -1800.200957 -1811.050587 -1821.126499 -1679.293150
53122    gdb_53123               CC#CC1C2C3CN1C23       4.54414    0.981090    0.944760   1.7549   84.57 -0.2224  0.0357  0.2581  1318.8119  0.147781 -364.706764 -364.698604 -364.697660 -364.740861  30.373 -1786.060041 -1796.938537 -1807.014449 -1664.834715
53123    gdb_53124               CC#CC1C2C3OC1C23       4.61058    0.972130    0.932650   1.4241   80.67 -0.2278  0.0449  0.2727  1316.3139  0.135199 -384.591584 -384.583497 -384.582553 -384.625823  29.777 -1726.054493 -1736.090245 -1745.573161 -1611.655838
53124    gdb_53125               CC#CC1C2CC3C2N13       4.42064    0.988480    0.952430   1.7667   84.36 -0.2314  0.0365  0.2679  1313.6589  0.147806 -364.718105 -364.709926 -364.708982 -364.752568  30.289 -1793.176621 -1804.043194 -1814.119106 -1672.180963
53125    gdb_53126               CC#CC1C2C3CC2C13       5.64923    0.853310    0.820520   0.2266   90.03 -0.2355  0.0554  0.2909  1473.1973  0.159114 -348.655204 -348.646911 -348.645967 -348.689625  30.922 -1902.309849 -1913.994066 -1924.662974 -1774.910462
53126    gdb_53127               CC#CC1C2C3CC2N13       5.81362    0.872590    0.840410   1.6879   86.89 -0.2259  0.0376  0.2635  1430.8829  0.147168 -364.686598 -364.678376 -364.677432 -364.721126  30.288 -1773.405695 -1784.245285 -1794.321197 -1652.450825
53127    gdb_53128               CC#CC1C2C3CN2C13       5.90005    0.857180    0.825690   2.0224   86.06 -0.2340  0.0485  0.2825  1446.0758  0.147363 -364.685703 -364.677512 -364.676568 -364.720106  30.165 -1772.844074 -1783.703118 -1793.779030 -1651.810766
53128    gdb_53129               CC#CC1C2C3OC2C13       5.81968    0.850800    0.820010   1.9532   81.48 -0.2297  0.0488  0.2785  1428.8783  0.134623 -384.566522 -384.558394 -384.557449 -384.601152  29.777 -1710.327863 -1720.337886 -1729.820175 -1596.174563
53129    gdb_53130               CC#CC1C2C3CC3C12       3.58487    1.038420    0.914450   0.1478   88.73 -0.2068  0.0489  0.2558  1349.8422  0.158456 -348.651226 -348.642569 -348.641624 -348.686634  32.480 -1899.813618 -1911.269422 -1921.937703 -1773.033582
53130    gdb_53131               CC#CC1C2C3CC3N12       3.70635    1.058670    0.932400   1.7810   85.63 -0.2130  0.0315  0.2445  1311.6582  0.146589 -364.688464 -364.679926 -364.678981 -364.723328  31.658 -1774.576627 -1785.217924 -1795.293209 -1653.832600
53131    gdb_53132               CC#CC1C2C3CN3C12       3.75431    1.030640    0.914220   1.6893   85.51 -0.2203  0.0396  0.2600  1330.2718  0.146803 -364.690063 -364.681526 -364.680582 -364.726973  31.503 -1775.580014 -1786.221939 -1796.297851 -1656.119870
53132    gdb_53133               CC#CC1C2C3NC3C12       3.71395    1.055720    0.934330   1.8752   85.68 -0.1969  0.0516  0.2485  1315.1423  0.146744 -364.687829 -364.679336 -364.678392 -364.722100  31.709 -1774.178159 -1784.847694 -1794.923606 -1653.062019
53133    gdb_53134               CC#CC1C2C3OC3C12       3.74886    1.088130    0.961190   1.7173   81.44 -0.2170  0.0409  0.2579  1272.1506  0.134116 -384.574516 -384.566127 -384.565183 -384.608901  30.881 -1715.344170 -1725.190413 -1734.673329 -1601.037130
53134    gdb_53135              CC#CC1C2CC(=O)C12       2.82591    1.081380    0.929270   2.9790   82.20 -0.2372 -0.0115  0.2257  1323.0537  0.134367 -384.657555 -384.648709 -384.647764 -384.692894  31.747 -1767.451890 -1777.011362 -1786.493650 -1653.743494
53135    gdb_53136              CC#CC1C2CC(=O)N12       2.87958    1.151400    0.984320   3.8765   78.13 -0.2429 -0.0147  0.2282  1251.4953  0.122638 -400.703781 -400.695070 -400.694126 -400.738601  30.952 -1647.854949 -1656.609955 -1665.499875 -1540.198250
53136    gdb_53137                CC#CC1C2N1CC2=O       2.93336    1.083720    0.932050   2.5626   79.05 -0.2385 -0.0263  0.2121  1299.1793  0.122566 -400.691756 -400.683066 -400.682122 -400.727067  30.887 -1640.309154 -1649.077337 -1657.967257 -1532.960561
53137    gdb_53138              CC#CC1C2NC(=O)C12       2.85637    1.137390    0.955580   3.4959   78.24 -0.2397 -0.0004  0.2393  1271.0250  0.123482 -400.716059 -400.707426 -400.706482 -400.751027  30.839 -1655.559505 -1664.363456 -1673.253376 -1547.995677
53138    gdb_53139              CC#CC1C2OC(=N)C12       2.95681    1.097380    0.933250   2.3234   79.72 -0.2404  0.0088  0.2492  1299.7311  0.122947 -400.690631 -400.681990 -400.681045 -400.725900  30.810 -1639.603206 -1648.402137 -1657.291430 -1532.228258
53139    gdb_53140              CC#CC1C2OC(=O)C12       2.98449    1.102630    0.936250   3.7396   74.67 -0.2500 -0.0081  0.2419  1277.2222  0.110869 -420.594103 -420.585586 -420.584642 -420.631179  29.797 -1591.301956 -1599.290145 -1607.587069 -1491.798481
53140    gdb_53141               CC#CC1C2C(C)CN12       2.69465    1.126410    0.946220   1.9535   88.24 -0.2207  0.0387  0.2594  1348.4219  0.170028 -365.944168 -365.934673 -365.933729 -365.979539  34.469 -1934.690568 -1946.508445 -1957.770349 -1800.893727
53141    gdb_53142               CC#CC1C2C(O)CN12       2.79469    1.142360    0.966810   1.9996   81.31 -0.2237  0.0412  0.2649  1293.1232  0.146289 -401.867218 -401.857929 -401.856985 -401.902602  33.273 -1750.070518 -1760.239929 -1770.315841 -1629.396772
53142    gdb_53143               CC#CC1C2CC(C)C12       2.64959    1.107440    0.936230   0.1239   91.85 -0.2265  0.0563  0.2828  1379.8518  0.181625 -349.907052 -349.897404 -349.896460 -349.942869  35.344 -2060.004115 -2072.615164 -2084.470064 -1920.109769
53143    gdb_53144               CC#CC1C2CC(C)N12       2.77128    1.117510    0.956910   1.9341   88.53 -0.2180  0.0388  0.2568  1341.4829  0.169780 -365.943910 -365.934372 -365.933428 -365.979237  34.645 -1934.528671 -1946.319565 -1957.581469 -1800.704219
53144    gdb_53145               CC#CC1C2CC(O)C12       2.77778    1.159070    0.983770   1.7154   84.31 -0.2386  0.0446  0.2832  1290.5485  0.158602 -385.837657 -385.828534 -385.827590 -385.872685  33.670 -1880.124896 -1891.287653 -1901.956561 -1752.850383
53145    gdb_53146               CC#CC1C2OC(C)C12       2.83159    1.099270    0.931000   1.3963   85.08 -0.2206  0.0535  0.2741  1347.7031  0.157333 -385.824607 -385.815191 -385.814246 -385.860589  33.870 -1871.935903 -1882.914801 -1893.583081 -1745.260034
53146    gdb_53147               CC#CC1C2CC1(C)C2       3.26563    0.966870    0.865100   0.3653   93.67 -0.2346  0.0528  0.2874  1463.3181  0.181630 -349.893095 -349.883614 -349.882670 -349.929538  34.996 -2051.245972 -2063.961815 -2075.816715 -1911.744447
53147    gdb_53148               CC#CC1C2CC1(C)O2       3.46266    0.939080    0.853180   2.2373   85.73 -0.2316  0.0429  0.2744  1443.1462  0.156864 -385.808087 -385.798704 -385.797760 -385.843836  34.073 -1861.569454 -1872.569060 -1883.237968 -1734.747375
53148    gdb_53149               CC#CC1C2CC1(O)C2       3.41300    0.964040    0.870120   1.2410   86.14 -0.2357  0.0540  0.2897  1418.8876  0.158110 -385.819089 -385.809929 -385.808985 -385.854125  33.829 -1868.473308 -1879.612848 -1890.281756 -1741.203816
53149    gdb_53150               CC#CC1N2CC1(C)C2       3.29717    0.978100    0.868400   2.0480   90.20 -0.2228  0.0338  0.2566  1440.3304  0.169952 -365.916182 -365.906852 -365.905907 -365.951264  34.265 -1917.129101 -1929.050517 -1940.311794 -1783.150910
53150    gdb_53151               CC#CC1N2CC1(O)C2       3.44745    0.975780    0.874390   1.6141   83.05 -0.2376  0.0326  0.2702  1394.1917  0.146365 -401.844869 -401.835790 -401.834846 -401.880090  33.060 -1736.046319 -1746.347507 -1756.423419 -1615.270289
53151    gdb_53152                CC#CC1C2CC1C2=O       6.13071    0.789320    0.769440   3.4578   83.41 -0.2368  0.0084  0.2452  1499.7424  0.135004 -384.631278 -384.622648 -384.621704 -384.666135  31.080 -1750.962836 -1760.657850 -1770.140766 -1636.951980
53152    gdb_53153                CC#CC1C2NC1C2=O       6.61843    0.780120    0.764330   2.2269   80.62 -0.2408 -0.0029  0.2379  1494.6537  0.123360 -400.662711 -400.654116 -400.653172 -400.697802  30.422 -1622.083155 -1630.910951 -1639.800871 -1514.596510
53153    gdb_53154                CC#CC1C2OC1C2=O       6.74654    0.783920    0.767010   3.2068   76.31 -0.2488 -0.0171  0.2317  1475.5821  0.109954 -420.534653 -420.526035 -420.525091 -420.570031  30.112 -1553.996546 -1561.921357 -1570.218281 -1453.427561
53154    gdb_53155                 CC#CC1C2CC1C2C       4.44787    0.820770    0.761170   0.0286   94.23 -0.2352  0.0537  0.2888  1600.7911  0.181976 -349.884397 -349.874985 -349.874041 -349.920415  34.642 -2045.787899 -2058.547040 -2070.401940 -1906.019682
53155    gdb_53156                 CC#CC1C2CC1C2O       4.51426    0.833000    0.771770   1.3456   86.42 -0.2352  0.0534  0.2886  1530.0929  0.158504 -385.812802 -385.803728 -385.802784 -385.848272  33.348 -1864.528159 -1875.721665 -1886.390573 -1737.531005
53156    gdb_53157                 CC#CC1C2CC1N2C       6.51762    0.756320    0.739700   1.2831   91.22 -0.2149  0.0492  0.2641  1622.8642  0.169686 -365.908805 -365.899518 -365.898574 -365.944146  34.043 -1912.499967 -1924.448366 -1935.710270 -1778.684301
53157    gdb_53158                 CC#CC1C2CN1C2C       4.59005    0.836720    0.777810   1.6024   91.10 -0.2221  0.0352  0.2574  1558.8497  0.170250 -365.909053 -365.899771 -365.898827 -365.944372  33.929 -1912.655590 -1924.607126 -1935.869030 -1778.826118
53158    gdb_53159                 CC#CC1C2NC1C2O       4.60467    0.830260    0.768570   1.9338   83.40 -0.2341  0.0530  0.2870  1520.8997  0.146872 -401.844794 -401.835781 -401.834837 -401.880242  32.660 -1735.999256 -1746.341859 -1756.417771 -1615.365671
53159    gdb_53160                 CC#CC1C2OC1C2C       4.71149    0.820250    0.762140   1.7493   86.71 -0.2360  0.0465  0.2825  1569.7161  0.157111 -385.795140 -385.785777 -385.784833 -385.831223  33.668 -1853.445095 -1864.457251 -1875.126159 -1726.832604
53160    gdb_53161                 CC#CC1C2OC1C2O       4.76900    0.830130    0.770170   1.5886   79.09 -0.2369  0.0464  0.2832  1502.6860  0.133713 -421.722190 -421.713182 -421.712237 -421.757744  32.317 -1671.335081 -1680.792269 -1690.274558 -1557.505576
53161    gdb_53162                CC#CC1C2CC1C=C2       5.20674    0.869430    0.865540   0.4742   90.74 -0.2232  0.0066  0.2298  1430.3957  0.159698 -348.697251 -348.688874 -348.687930 -348.731721  31.642 -1928.694720 -1940.326226 -1950.995134 -1801.326080
53162    gdb_53163                CC#CC1C2OC1C=C2       5.55335    0.874250    0.870860   1.6325   83.29 -0.2375 -0.0089  0.2286  1393.9893  0.135226 -384.611918 -384.603684 -384.602740 -384.646523  30.384 -1738.814261 -1748.757769 -1758.240685 -1624.645274
53163    gdb_53164                 CC#CC1C2CC1CC2       4.75782    0.850120    0.841680   0.1540   92.55 -0.2320  0.0605  0.2925  1500.8193  0.184088 -349.927358 -349.918680 -349.917736 -349.962113  32.780 -2072.746313 -2085.966045 -2097.820945 -1932.185552
53164    gdb_53165                 CC#CC1C2CC1OC2       5.04639    0.851270    0.846690   1.7887   85.37 -0.2265  0.0524  0.2789  1452.0244  0.159796 -385.843262 -385.834812 -385.833868 -385.878018  31.386 -1883.642083 -1895.227155 -1905.896063 -1756.196888
53165    gdb_53166                 CC#CC1C2CCC1O2       3.88525    0.977130    0.933260   2.1447   83.50 -0.2412  0.0433  0.2845  1347.8074  0.159866 -385.849726 -385.841217 -385.840273 -385.885534  31.425 -1887.698302 -1899.246350 -1909.915258 -1760.913246
53166    gdb_53167                CC#CC1C2CC2C1=O       2.98171    1.036270    0.870170   3.1553   82.85 -0.2273 -0.0117  0.2156  1375.1044  0.134438 -384.656985 -384.648052 -384.647107 -384.692565  31.764 -1767.094209 -1776.599088 -1786.081377 -1653.537043
53167    gdb_53168                CC#CC1C2CN2C1=O       3.18204    1.019160    0.876960   3.9859   78.14 -0.2385 -0.0147  0.2238  1352.4845  0.122896 -400.701622 -400.692830 -400.691886 -400.737084  30.835 -1646.500157 -1655.204335 -1664.094255 -1539.246319
53168    gdb_53169                CC#CC1C2NC2C1=O       3.04827    1.027370    0.862770   3.4897   79.75 -0.2257 -0.0220  0.2037  1367.7537  0.122599 -400.687445 -400.678547 -400.677603 -400.725146  31.141 -1637.603962 -1646.241624 -1655.131544 -1531.755117
53169    gdb_53170                CC#CC1C2OC2C1=O       3.09073    1.035030    0.872000   2.5396   75.77 -0.2327 -0.0345  0.1982  1341.0645  0.109890 -420.568297 -420.559529 -420.558585 -420.604056  30.339 -1575.108458 -1582.939143 -1591.236067 -1474.778554
53170    gdb_53171                CC#CC1N2CC2C1=O       3.06687    1.054480    0.880420   2.5373   79.85 -0.2342 -0.0256  0.2086  1340.2805  0.122668 -400.692021 -400.683268 -400.682324 -400.727175  30.876 -1640.475443 -1649.204094 -1658.094014 -1533.028332
53171    gdb_53172               CC#CC1C(C)C2CN12       2.85293    1.081520    0.932790   1.8999   87.65 -0.2261  0.0374  0.2635  1365.2071  0.169875 -365.945023 -365.935441 -365.934497 -365.980886  34.567 -1935.227088 -1946.990372 -1958.252276 -1801.738981
53172    gdb_53173               CC#CC1C(O)C2CN12       2.93696    1.112210    0.961740   1.8729   80.53 -0.2369  0.0266  0.2635  1296.5791  0.146389 -401.872122 -401.862808 -401.861864 -401.907537  33.265 -1753.147822 -1763.301545 -1773.377457 -1632.493529
53173    gdb_53174                 CC#CC1C2CC2C1C       2.84467    1.047180    0.915660   0.0149   91.11 -0.2367  0.0552  0.2920  1405.5349  0.181438 -349.907593 -349.897856 -349.896912 -349.943778  35.466 -2060.343598 -2072.898798 -2084.753698 -1920.680175
53174    gdb_53175                 CC#CC1C2CC2C1O       2.92401    1.084570    0.951980   1.7394   83.82 -0.2444  0.0435  0.2878  1329.2914  0.157986 -385.835936 -385.826457 -385.825513 -385.871461  34.164 -1879.044953 -1889.984317 -1900.653225 -1752.082312
53175    gdb_53176                 CC#CC1C2NC2C1C       2.96152    1.035120    0.912160   1.3625   88.26 -0.2243  0.0563  0.2806  1393.0209  0.169929 -365.945319 -365.935699 -365.934754 -365.982038  34.694 -1935.412831 -1947.152269 -1958.413546 -1802.461872
53176    gdb_53177                 CC#CC1C2NC2C1O       3.12198    1.041380    0.931850   2.3719   80.97 -0.2289  0.0523  0.2812  1337.1253  0.146914 -401.874561 -401.865427 -401.864482 -401.910632  32.959 -1754.678316 -1764.944991 -1775.020276 -1634.435669
53177    gdb_53178                 CC#CC1C2OC2C1C       3.00735    1.042420    0.919170   1.5166   84.35 -0.2362  0.0493  0.2855  1367.7905  0.157117 -385.829890 -385.820362 -385.819418 -385.866632  33.928 -1875.251033 -1886.159650 -1896.828558 -1749.052071
53178    gdb_53179                 CC#CC1C2OC2C1O       3.13024    1.058960    0.943340   1.5598   77.13 -0.2376  0.0438  0.2814  1307.7073  0.133933 -421.756995 -421.747894 -421.746950 -421.792529  32.364 -1693.175532 -1702.574362 -1712.057278 -1579.333476
53179    gdb_53180                CC#CC1C2C=CCN12       3.15748    1.133970    1.046700   1.8750   85.83 -0.2107  0.0098  0.2204  1243.9930  0.147615 -364.766432 -364.757896 -364.756952 -364.800990  31.311 -1823.502248 -1834.144801 -1844.220713 -1702.566204
53180    gdb_53181                CC#CC1C2CC=CC12       3.03516    1.111610    1.025320   0.2427   89.10 -0.2158  0.0201  0.2358  1283.5669  0.159488 -348.730788 -348.722086 -348.721142 -348.765581  32.185 -1949.739489 -1961.167055 -1971.835963 -1822.573535
53181    gdb_53182                CC#CC1C2CN=CN12       3.23257    1.151880    1.051490   1.9960   81.33 -0.2296 -0.0030  0.2267  1217.0424  0.136334 -380.826959 -380.818540 -380.817596 -380.861370  30.240 -1712.879314 -1722.706105 -1732.189021 -1598.228400
53182    gdb_53183                CC#CC1C2OC=NC12       3.35921    1.135180    1.053160   1.2944   77.06 -0.2254  0.0119  0.2373  1204.9269  0.124456 -400.716102 -400.707924 -400.706980 -400.750290  29.281 -1655.586488 -1664.675955 -1673.565875 -1547.533203
53183    gdb_53184                 CC#CC1C2CCC12C       3.07552    0.972490    0.886870   0.2636   93.18 -0.2239  0.0579  0.2818  1457.9745  0.181246 -349.913448 -349.903634 -349.902690 -349.949701  35.772 -2064.017663 -2076.524545 -2088.379445 -1924.396911
53184    gdb_53185                 CC#CC1C2CCC12O       3.16910    0.968590    0.885100   1.2863   85.43 -0.2219  0.0551  0.2770  1409.6718  0.157619 -385.836549 -385.827037 -385.826093 -385.872685  34.625 -1879.429616 -1890.348272 -1901.017180 -1752.850383
53185    gdb_53186                 CC#CC1C2COC12C       3.26994    0.972620    0.901230   1.3047   86.20 -0.2186  0.0556  0.2742  1413.2639  0.157085 -385.829998 -385.820436 -385.819491 -385.865624  34.263 -1875.318804 -1886.206085 -1896.874366 -1748.419542
53186    gdb_53187                 CC#CC1C2OCC12C       3.15751    0.978190    0.887340   1.6746   86.10 -0.2197  0.0547  0.2744  1422.8996  0.157100 -385.825780 -385.816187 -385.815243 -385.861523  34.217 -1872.671971 -1883.539800 -1894.208708 -1745.846127
53187    gdb_53188                 CC#CC1C2OCC12O       3.24184    0.975290    0.885920   2.1785   78.41 -0.2220  0.0498  0.2718  1374.8791  0.133488 -421.746886 -421.737631 -421.736687 -421.782248  33.051 -1686.832043 -1696.134237 -1705.617153 -1572.882056
53188    gdb_53189                 CC#CC1N2CCC12C       3.34643    0.969080    0.893180   1.9390   89.61 -0.2175  0.0401  0.2577  1429.1889  0.169495 -365.952422 -365.942763 -365.941819 -365.987897  35.010 -1939.870027 -1951.584993 -1962.846897 -1806.138447
53189    gdb_53190                 CC#CC1C2CCCC12       2.88517    1.071550    0.994630   0.2159   91.29 -0.2238  0.0557  0.2795  1347.3495  0.183688 -349.939739 -349.930604 -349.929659 -349.975410  33.645 -2080.515502 -2093.448463 -2105.302735 -1940.529539
53190    gdb_53191                 CC#CC1C2CCCN12       2.97545    1.100070    1.019240   1.8459   87.77 -0.2154  0.0406  0.2561  1302.8671  0.171783 -365.976087 -365.967041 -365.966097 -366.012457  32.843 -1954.720028 -1966.819656 -1978.081560 -1821.550068
53191    gdb_53192                 CC#CC1C2CCOC12       3.01814    1.086620    1.008450   1.3813   84.23 -0.2156  0.0519  0.2675  1297.0784  0.159436 -385.855066 -385.846118 -385.845174 -385.890459  32.162 -1891.049200 -1902.321771 -1912.990679 -1764.003728
53192    gdb_53193                 CC#CC1C2COCC12       3.02952    1.111870    1.022240   1.2555   84.55 -0.2282  0.0562  0.2844  1282.6117  0.159465 -385.858059 -385.849153 -385.848208 -385.893128  32.031 -1892.927334 -1904.226261 -1914.894542 -1765.678549
53193    gdb_53194                 CC#CC1C2OCOC12       3.20416    1.086590    1.009470   0.7353   77.37 -0.2258  0.0483  0.2741  1259.5036  0.135187 -421.771564 -421.762861 -421.761916 -421.806427  30.665 -1702.317710 -1711.966289 -1721.448577 -1588.054597
53194    gdb_53195                CC#CC1C=CC2CC12       3.80641    0.963450    0.866930   0.2226   89.12 -0.2256  0.0187  0.2443  1409.2938  0.159444 -348.726357 -348.717609 -348.716665 -348.761527  32.325 -1946.958997 -1958.357698 -1969.026606 -1820.029614
53195    gdb_53196                CC#CC1C=CC2CN12       3.92029    0.998540    0.896240   1.5738   85.64 -0.2217  0.0093  0.2310  1355.1003  0.147573 -364.761884 -364.753290 -364.752346 -364.796825  31.446 -1820.648338 -1831.254495 -1841.330407 -1699.952629
53196    gdb_53197                CC#CC1C=CC2NC12       3.90579    0.964760    0.867660   1.3508   85.83 -0.2252  0.0115  0.2366  1392.1493  0.148011 -364.763295 -364.754668 -364.753724 -364.798591  31.515 -1821.533753 -1832.119202 -1842.195114 -1701.060810
53197    gdb_53198                CC#CC1C=CC2OC12       3.96908    0.971800    0.876500   1.5707   81.78 -0.2391 -0.0027  0.2364  1366.4824  0.135208 -384.646866 -384.638319 -384.637375 -384.682436  30.768 -1760.744446 -1770.491543 -1779.974459 -1647.181005
53198    gdb_53199                CC#CC1N=CN2CC12       4.01432    0.983680    0.889250   2.1513   81.04 -0.2456 -0.0016  0.2440  1346.6210  0.136355 -380.822481 -380.814024 -380.813080 -380.857370  30.297 -1710.069329 -1719.872275 -1729.355191 -1595.718364
53199    gdb_53200                 CC#CC1C=CCC1=O       3.05291    1.010680    0.829680   2.4118   83.34 -0.2315 -0.0205  0.2110  1418.4316  0.134278 -384.694862 -384.685663 -384.684719 -384.731860  32.100 -1790.862368 -1800.200329 -1809.683245 -1678.195009
53200    gdb_53201                 CC#CC1C=CNC1=O       3.16556    1.022970    0.835000   3.0630   79.56 -0.2204 -0.0051  0.2154  1383.7135  0.123587 -400.765771 -400.756758 -400.755814 -400.801227  31.687 -1686.754232 -1695.319730 -1704.209650 -1579.496629
53201    gdb_53202                 CC#CC1N=CNC1=N       3.12223    1.048850    0.852900   3.2469   80.44 -0.2364 -0.0075  0.2289  1364.2758  0.124276 -396.921227 -396.912176 -396.911232 -396.956907  31.481 -1623.429161 -1631.970186 -1640.860106 -1515.951930
53202    gdb_53203                 CC#CC1N=CNC1=O       3.16902    1.047640    0.852930   2.2393   75.42 -0.2401 -0.0203  0.2198  1345.8491  0.112355 -416.825489 -416.816732 -416.815788 -416.860836  30.257 -1575.623643 -1583.460603 -1591.757527 -1474.675015
53203    gdb_53204                 CC#CC1N=COC1=O       3.26122    1.043270    0.857680   1.7426   70.77 -0.2596 -0.0320  0.2277  1325.5287  0.099930 -436.700402 -436.691903 -436.690958 -436.735968  28.893 -1509.401363 -1516.511668 -1524.214968 -1415.327724
53204    gdb_53205                  CC#CC1C=CCC1C       2.58091    1.073540    0.876870   0.2424   92.53 -0.2350  0.0225  0.2575  1438.4541  0.181855 -349.949125 -349.939256 -349.938311 -349.985791  35.594 -2086.405302 -2098.877670 -2110.731943 -1947.043710
53205    gdb_53206                  CC#CC1C=CCC1O       3.57317    0.965790    0.832780   1.6062   86.38 -0.2414  0.0215  0.2629  1436.7504  0.158440 -385.876948 -385.867549 -385.866604 -385.912122  34.112 -1904.780352 -1915.769917 -1926.438197 -1777.597455
53206    gdb_53207                  CC#CC1N=COC1C       3.04155    1.052180    0.868270   1.9220   80.72 -0.2486  0.0189  0.2675  1375.8364  0.146851 -401.941955 -401.932478 -401.931534 -401.978869  32.825 -1796.968658 -1807.020097 -1817.096009 -1677.255001
53207    gdb_53208                CC#CC1CC(=O)C1C       2.82586    0.934490    0.848550   2.7243   85.14 -0.2373 -0.0190  0.2183  1466.6336  0.156288 -385.882313 -385.872136 -385.871192 -385.919426  35.396 -1908.146937 -1918.648301 -1929.317209 -1782.180781
53208    gdb_53209                CC#CC1CC(=O)C1O       2.61845    1.005200    0.940060   3.1895   77.84 -0.2351 -0.0277  0.2074  1356.0431  0.133189 -421.805109 -421.795433 -421.794489 -421.841244  33.868 -1723.367500 -1732.405512 -1741.888428 -1609.902577
53209    gdb_53210                CC#CC1CC(=O)N1C       3.26619    0.879420    0.777910   4.0491   83.61 -0.2416  0.0315  0.2731  1521.3417  0.145791 -401.950790 -401.940728 -401.939784 -401.987760  34.122 -1802.512700 -1812.197046 -1822.272958 -1682.834183
53210    gdb_53211                CC#CC1NC(=N)C1O       2.90260    0.970470    0.896980   4.1663   79.74 -0.2412  0.0162  0.2574  1386.0889  0.134595 -417.968215 -417.958502 -417.957558 -418.004308  34.062 -1664.842873 -1673.857040 -1683.339956 -1550.991405
53211    gdb_53212                CC#CC1NC(=O)C1C       3.32380    0.893790    0.803400   4.0157   82.19 -0.2421  0.0277  0.2698  1482.3652  0.145661 -401.952608 -401.942535 -401.941591 -401.989592  34.675 -1803.653511 -1813.330955 -1823.406867 -1683.983780
53212    gdb_53213                CC#CC1NC(=O)C1O       3.10889    0.942620    0.861100   4.6070   74.97 -0.2402  0.0114  0.2516  1392.2756  0.122439 -437.873669 -437.864077 -437.863133 -437.909580  33.188 -1617.785345 -1625.986888 -1634.876808 -1510.557235
53213    gdb_53214                CC#CC1OC(=N)C1C       3.33253    0.910410    0.812470   3.2201   83.38 -0.2576  0.0176  0.2752  1475.7174  0.145669 -401.929755 -401.919888 -401.918944 -401.967100  34.120 -1789.313048 -1799.119759 -1809.195671 -1669.869847
53214    gdb_53215                CC#CC1OC(=N)C1N       3.18582    0.936990    0.842370   2.2875   79.75 -0.2433  0.0169  0.2602  1428.8694  0.135005 -417.972417 -417.962727 -417.961783 -418.008696  33.633 -1667.479666 -1676.508265 -1685.991181 -1553.744914
53215    gdb_53216                CC#CC1OC(=N)C1O       3.11637    0.956520    0.866760   3.4754   76.19 -0.2640  0.0078  0.2718  1389.6913  0.122302 -437.850740 -437.841288 -437.840344 -437.886608  32.734 -1603.397192 -1611.686585 -1620.576505 -1496.142098
53216    gdb_53217                CC#CC1OC(=O)C1C       3.33792    0.911220    0.812910   4.6018   78.03 -0.2616  0.0103  0.2718  1453.2896  0.133706 -421.834187 -421.824507 -421.823562 -421.870627  33.085 -1741.614206 -1750.649709 -1760.131997 -1628.340674
53217    gdb_53218                CC#CC1OC(=O)C1N       3.20264    0.936750    0.840800   3.5993   74.50 -0.2420  0.0035  0.2455  1408.4045  0.122985 -437.876162 -437.866641 -437.865697 -437.912275  32.634 -1619.349725 -1627.595821 -1636.485741 -1512.248372
53218    gdb_53219                CC#CC1OC(=O)C1O       3.15065    0.956540    0.865240   4.4937   70.95 -0.2620 -0.0076  0.2544  1368.4055  0.110350 -457.754155 -457.744912 -457.743968 -457.789848  31.650 -1555.060173 -1562.592164 -1570.889088 -1454.432830
53219    gdb_53220               CC#CC1CC(=O)C=C1       4.49840    0.779300    0.722260   3.6942   84.81 -0.2370 -0.0469  0.1902  1579.5941  0.135013 -384.703539 -384.694460 -384.693516 -384.739938  31.805 -1796.307263 -1805.720526 -1815.203442 -1683.264027
53220    gdb_53221               CC#CC1NC(=O)C=C1       4.05956    0.842520    0.771530   4.4890   80.48 -0.2444 -0.0297  0.2147  1492.8706  0.123985 -400.768393 -400.759451 -400.758507 -400.804255  31.352 -1688.399561 -1697.009612 -1705.899532 -1581.396726
53221    gdb_53222               CC#CC1OC(=N)C=C1       4.17127    0.855570    0.780850   3.7415   83.15 -0.2501 -0.0314  0.2187  1485.2485  0.123797 -400.744515 -400.735773 -400.734828 -400.780038  30.808 -1673.415901 -1682.151454 -1691.040746 -1566.200341
53222    gdb_53223               CC#CC1OC(=O)C=C1       4.23150    0.853820    0.780420   5.0225   77.00 -0.2655 -0.0460  0.2195  1463.4802  0.111648 -420.645816 -420.637237 -420.636293 -420.681167  29.819 -1623.752329 -1631.701613 -1639.998537 -1523.166401
53223    gdb_53224               CC#CC1CC(C1)(C)C       4.31574    0.697660    0.672370   0.1666   96.69 -0.2356  0.0583  0.2939  1823.6008  0.203425 -351.136551 -351.125818 -351.124874 -351.173558  39.146 -2203.674184 -2217.381490 -2230.422382 -2051.155611
53224    gdb_53225               CC#CC1CC(C)(C)O1       4.07955    0.785760    0.742370   1.6344   88.77 -0.2399  0.0354  0.2753  1653.6832  0.179235 -387.063931 -387.053336 -387.052392 -387.101545  37.644 -2021.771247 -2033.787417 -2045.642317 -1882.748511
53225    gdb_53226               CC#CC1CC(C)(O)C1       4.56085    0.693150    0.671370   1.2614   89.60 -0.2353  0.0553  0.2906  1777.5433  0.179726 -387.064852 -387.054371 -387.053427 -387.101836  38.036 -2022.349183 -2034.436889 -2046.291789 -1882.931116
53226    gdb_53227                CC#CC1CC(C)C1=O       3.38835    0.818170    0.747930   2.4560   86.90 -0.2274 -0.0186  0.2088  1618.2708  0.156512 -385.882407 -385.872217 -385.871273 -385.919555  35.311 -1908.205923 -1918.699129 -1929.368037 -1782.261729
53227    gdb_53228                CC#CC1CC(O)C1=O       3.81307    0.807470    0.734220   2.1996   79.40 -0.2372 -0.0303  0.2069  1569.7007  0.132882 -421.803361 -421.793360 -421.792416 -421.840293  34.147 -1722.270614 -1731.104686 -1740.587602 -1609.305816
53228    gdb_53229                CC#CC1CN(C)C1=O       3.51563    0.832130    0.752050   3.4516   84.75 -0.2331  0.0316  0.2646  1585.6581  0.145918 -401.949273 -401.939138 -401.938194 -401.986653  34.028 -1801.560769 -1811.199307 -1821.275219 -1682.139531
53229    gdb_53230                CC#CC1NC(C)C1=O       3.16269    0.848690    0.777960   2.2380   83.54 -0.2319 -0.0257  0.2062  1566.1063  0.144989 -401.919548 -401.909543 -401.908599 -401.956145  34.640 -1782.908064 -1792.628178 -1802.704090 -1662.995486
53230    gdb_53231                CC#CC1OC(C)C1=O       2.79389    0.921940    0.848810   1.2237   79.37 -0.2405 -0.0336  0.2069  1467.5056  0.132324 -421.801006 -421.791092 -421.790148 -421.838103  33.706 -1720.792830 -1729.681495 -1739.164411 -1607.931572
53231    gdb_53232                 CC#CC1CC(C)C1C       3.59337    0.805600    0.739990   0.1144   95.72 -0.2354  0.0580  0.2934  1675.2915  0.203930 -351.134251 -351.123468 -351.122524 -351.173253  38.754 -2202.230913 -2215.906844 -2228.947736 -2050.964221
53232    gdb_53233                 CC#CC1CC(C)C1O       2.44614    1.020910    0.991170   1.6962   87.28 -0.2397  0.0445  0.2842  1395.7223  0.180803 -387.062491 -387.052158 -387.051214 -387.098846  37.195 -2020.867634 -2033.048211 -2044.903111 -1881.054864
53233    gdb_53234                 CC#CC1CC(O)C1C       3.67636    0.807810    0.742220   1.6005   87.84 -0.2391  0.0548  0.2939  1612.9058  0.180519 -387.060471 -387.049983 -387.049039 -387.098112  37.510 -2019.600066 -2031.683379 -2043.538279 -1880.594272
53234    gdb_53235                 CC#CC1CC(O)C1O       3.80518    0.849480    0.783610   3.1710   81.14 -0.2456  0.0384  0.2841  1515.6194  0.157515 -422.990487 -422.980627 -422.979683 -423.026316  35.574 -1839.351243 -1850.050899 -1860.719807 -1712.323341
53235    gdb_53236                 CC#CC1OC(C)C1C       3.02509    0.891020    0.828400   1.7496   88.13 -0.2392  0.0334  0.2725  1541.9181  0.179956 -387.057892 -387.047311 -387.046367 -387.095782  37.096 -2017.981720 -2030.006675 -2041.861575 -1879.132176
53236    gdb_53237                 CC#CC1OC(C)C1O       2.65616    0.996660    0.955150   1.6255   80.38 -0.2516  0.0218  0.2735  1386.5403  0.156549 -422.985824 -422.975633 -422.974689 -423.022503  35.688 -1836.425169 -1846.917119 -1857.586027 -1709.930650
53237    gdb_53238                CC#CC1CC(C)C=C1       4.00175    0.754700    0.698020   0.1371   94.47 -0.2347  0.0229  0.2576  1724.3433  0.181678 -349.950621 -349.940674 -349.939730 -349.987731  35.709 -2087.344055 -2099.767478 -2111.622378 -1948.261078
53238    gdb_53239                CC#CC1CC(O)C=C1       4.01532    0.757660    0.703760   1.7208   86.68 -0.2436  0.0095  0.2532  1658.6410  0.158390 -385.875118 -385.865501 -385.864557 -385.911937  34.357 -1903.632010 -1914.484778 -1925.153686 -1777.481366
53239    gdb_53240                CC#CC1OC(C)C=C1       3.20024    0.910720    0.823430   1.4761   86.59 -0.2382  0.0128  0.2511  1502.4673  0.157388 -385.871370 -385.861687 -385.860743 -385.907796  34.236 -1901.280106 -1912.091459 -1922.760367 -1774.882851
53240    gdb_53241                CC#CC1CC(C1)C#C       6.57782    0.637400    0.632200   0.9006   93.05 -0.2399  0.0407  0.2805  1814.3472  0.157135 -348.689737 -348.679779 -348.678835 -348.726676  35.415 -1923.979617 -1934.619032 -1945.287940 -1798.160297
53241    gdb_53242                CC#CC1CC(C1)C#N       6.75774    0.636200    0.629200   4.4494   87.40 -0.2537  0.0230  0.2767  1786.1680  0.146942 -364.798138 -364.788548 -364.787604 -364.834992  33.274 -1843.398049 -1853.379207 -1863.455119 -1723.902765
53242    gdb_53243                CC#CC1CC(N1)C#N       5.73056    0.673950    0.664750   5.3595   83.58 -0.2492  0.0042  0.2534  1698.9133  0.135676 -380.835210 -380.825790 -380.824846 -380.871348  32.542 -1718.056891 -1727.255546 -1736.738462 -1604.489685
53243    gdb_53244                CC#CC1CC(O1)C#C       8.04296    0.650780    0.635650   2.0113   86.38 -0.2465  0.0074  0.2538  1759.1430  0.133022 -384.607793 -384.598024 -384.597080 -384.644663  33.765 -1736.225787 -1745.206068 -1754.688984 -1623.478107
53244    gdb_53245                CC#CC1CC(O1)C#N       8.14260    0.650380    0.634770   5.1569   80.71 -0.2637 -0.0128  0.2509  1728.4675  0.122699 -400.713370 -400.703968 -400.703024 -400.749858  31.738 -1653.872133 -1662.193530 -1671.083450 -1547.262119
53245    gdb_53246                CC#CC1CC(C1)C=O       7.81959    0.591960    0.579030   3.2111   87.56 -0.2461 -0.0220  0.2240  1910.1177  0.157057 -385.867068 -385.857093 -385.856149 -385.904132  34.312 -1898.580563 -1909.208683 -1919.877591 -1772.583658
53246    gdb_53247                CC#CC1CC(O1)C=O       7.32852    0.647870    0.626150   2.7185   79.36 -0.2456 -0.0326  0.2130  1764.1546  0.132759 -421.786780 -421.776981 -421.776037 -421.824146  32.681 -1711.865887 -1720.826716 -1730.309632 -1599.173429
53247    gdb_53248                CC#CC1CN(C1)C=O       4.91114    0.660170    0.639090   4.3703   84.79 -0.2419  0.0245  0.2663  1778.8020  0.146324 -401.934405 -401.924504 -401.923560 -401.972482  33.057 -1792.230965 -1802.016340 -1812.092252 -1673.247101
53248    gdb_53249                CC#CC1CC1(C)C#C       3.90544    0.775810    0.755110   0.9483   94.83 -0.2267  0.0313  0.2580  1607.3029  0.155569 -348.693109 -348.682582 -348.681637 -348.730113  37.553 -1926.095577 -1936.377940 -1947.046220 -1800.317046
53249    gdb_53250                CC#CC1CC1(C)C#N       3.91767    0.779020    0.756360   4.6084   88.70 -0.2484  0.0136  0.2619  1576.1855  0.145392 -364.801030 -364.790848 -364.789904 -364.838889  35.361 -1845.212805 -1854.822478 -1864.898390 -1726.348168
53250    gdb_53251                CC#CC1CC1(N)C#N       3.98027    0.792110    0.770970   5.0982   85.23 -0.2381  0.0106  0.2487  1535.3795  0.134230 -380.841411 -380.831329 -380.830385 -380.877714  35.073 -1721.948074 -1730.731318 -1740.214234 -1608.484407
53251    gdb_53252                CC#CC1CC1(O)C#C       4.15729    0.779470    0.761260   1.0583   87.93 -0.2280  0.0254  0.2534  1566.1559  0.131734 -384.611963 -384.601725 -384.600781 -384.648705  36.310 -1738.842499 -1747.528479 -1757.011395 -1626.014498
53252    gdb_53253                CC#CC1CC1(O)C#N       4.15597    0.782200    0.763080   3.9827   81.92 -0.2479  0.0066  0.2545  1535.6142  0.121492 -400.717809 -400.707965 -400.707021 -400.754224  34.162 -1656.657645 -1664.701683 -1673.591603 -1550.001823
53253    gdb_53254                CC#CC1NC1(C)C#C       4.12975    0.772420    0.746330   1.0796   91.55 -0.2310  0.0209  0.2519  1598.5598  0.144153 -364.733427 -364.723043 -364.722099 -364.770208  36.662 -1802.791314 -1812.274230 -1822.350142 -1683.250222
53254    gdb_53255                CC#CC1NC1(C)C#N       4.11653    0.775830    0.748700   3.7115   85.55 -0.2542  0.0018  0.2561  1567.2314  0.133833 -380.839496 -380.829455 -380.828511 -380.876226  34.561 -1720.746395 -1729.555366 -1739.038282 -1607.550674
53255    gdb_53256                CC#CC1OC1(C)C#C       4.39044    0.769690    0.739980   2.2385   87.33 -0.2447  0.0101  0.2548  1587.9227  0.131215 -384.614506 -384.604225 -384.603281 -384.650916  35.958 -1740.438255 -1749.097251 -1758.580167 -1627.401921
53256    gdb_53257                CC#CC1OC1(C)C#N       4.38875    0.771920    0.740980   5.0691   81.47 -0.2671 -0.0098  0.2573  1558.3849  0.120828 -400.719398 -400.709444 -400.708500 -400.755851  33.929 -1657.654757 -1665.629769 -1674.519689 -1551.022780
53257    gdb_53258                CC#CC1CC1(C)C=O       3.66120    0.805380    0.750150   3.0582   89.14 -0.2367 -0.0294  0.2073  1586.1874  0.155694 -385.876062 -385.865567 -385.864623 -385.913219  36.226 -1904.224379 -1914.526194 -1925.195102 -1778.285832
53258    gdb_53259                CC#CC1CC1(O)C=O       3.94388    0.822090    0.778590   3.5554   81.83 -0.2461 -0.0337  0.2125  1509.5530  0.131939 -421.800485 -421.790437 -421.789493 -421.836607  34.969 -1720.465898 -1729.270477 -1738.753393 -1606.992818
53259    gdb_53260                CC#CC1NC1(C)C=O       3.92433    0.801040    0.740080   2.7528   86.13 -0.2443 -0.0414  0.2029  1577.1336  0.144599 -401.917117 -401.906910 -401.905966 -401.953637  35.166 -1781.382589 -1790.975947 -1801.051859 -1661.421694
53260    gdb_53261                CC#CC1OC1(C)C=O       3.97285    0.801940    0.738390   4.0865   81.61 -0.2482 -0.0457  0.2025  1566.3205  0.131129 -421.792560 -421.782248 -421.781304 -421.829594  34.795 -1715.492889 -1724.131806 -1733.614722 -1602.592098
53261    gdb_53262                 CC#CC1CC11CCC1       3.24178    0.897500    0.784670   0.2650   93.97 -0.2230  0.0538  0.2768  1559.6937  0.181403 -349.911886 -349.902126 -349.901182 -349.948050  35.345 -2063.037494 -2075.578261 -2087.433161 -1923.360893
53262    gdb_53263                 CC#CC1CC11CCO1       3.59283    0.873520    0.775960   1.8076   86.57 -0.2157  0.0526  0.2683  1531.2227  0.157413 -385.833648 -385.824104 -385.823160 -385.869933  33.803 -1877.609212 -1888.507788 -1899.176696 -1751.123478
53263    gdb_53264                 CC#CC1CC11COC1       3.43151    0.875740    0.768810   1.8085   86.22 -0.2320  0.0451  0.2771  1535.4450  0.157724 -385.828292 -385.818804 -385.817860 -385.864238  33.487 -1874.248274 -1885.181991 -1895.850899 -1747.549814
53264    gdb_53265                 CC#CC1NC11CCC1       3.42677    0.876930    0.774550   1.3446   90.48 -0.2279  0.0428  0.2707  1559.7979  0.170021 -365.953844 -365.944260 -365.943316 -365.990247  34.490 -1940.762345 -1952.524374 -1963.786278 -1807.613093
53265    gdb_53266                 CC#CC1NC11COC1       3.67264    0.849760    0.755710   1.8062   82.89 -0.2369  0.0326  0.2695  1541.4599  0.146246 -401.868870 -401.859550 -401.858606 -401.904600  32.682 -1751.107163 -1761.257121 -1771.333033 -1630.650535
53266    gdb_53267                 CC#CC1OC11CCC1       3.61925    0.866410    0.770300   2.0308   86.47 -0.2418  0.0274  0.2692  1550.6864  0.157288 -385.838955 -385.829512 -385.828568 -385.874652  33.790 -1880.939402 -1891.901357 -1902.570265 -1754.084693
53267    gdb_53268                 CC#CC1OC11COC1       3.87827    0.843400    0.753500   2.3091   78.95 -0.2488  0.0175  0.2663  1528.5831  0.133408 -421.753036 -421.743800 -421.742856 -421.788764  32.017 -1690.691224 -1700.005340 -1709.488256 -1576.970905
53268    gdb_53269                  CC#CC1CC1C#CC       1.74149    1.076890    0.704430   0.4058   94.54 -0.2209  0.0420  0.2629  1654.0227  0.156313 -348.699308 -348.688464 -348.687520 -348.739217  36.540 -1929.985506 -1940.068948 -1950.737856 -1806.029888
53269    gdb_53270                  CC#CC1NC1C#CC       1.80210    1.036080    0.692080   1.1838   91.22 -0.2269  0.0318  0.2587  1660.8229  0.144855 -364.735398 -364.724701 -364.723757 -364.775469  35.625 -1804.028134 -1813.314640 -1823.390552 -1686.551547
53270    gdb_53271                  CC#CC1OC1C#CC       1.84216    1.028890    0.693700   2.4858   87.05 -0.2361  0.0171  0.2532  1641.1410  0.131963 -384.617978 -384.607359 -384.606415 -384.658011  34.920 -1742.616966 -1751.063864 -1760.546781 -1631.854097
53271    gdb_53272                CC#CC1CC1C(C)=O       2.38867    1.051250    0.851100   2.2663   86.73 -0.2310 -0.0126  0.2184  1458.0836  0.156068 -385.880887 -385.870468 -385.869524 -385.918250  35.913 -1907.252110 -1917.601616 -1928.270524 -1781.442830
53272    gdb_53273                CC#CC1CC1C(N)=O       2.42066    1.057120    0.859210   3.1150   82.80 -0.2293  0.0214  0.2506  1420.1954  0.146091 -401.950864 -401.940802 -401.939858 -401.987442  35.382 -1802.559136 -1812.243482 -1822.319394 -1682.634636
53273    gdb_53274                CC#CC1CN1C(C)=O       2.66844    1.017770    0.840420   3.0637   83.06 -0.2394  0.0105  0.2499  1445.2640  0.144412 -401.927137 -401.916803 -401.915859 -401.964455  34.976 -1787.670230 -1797.183893 -1807.259805 -1668.210086
53274    gdb_53275                CC#CC1CN1C(N)=O       2.69557    1.050410    0.858200   3.0377   79.07 -0.2357  0.0331  0.2688  1391.2934  0.134479 -417.992333 -417.982518 -417.981574 -418.028678  34.241 -1679.977135 -1688.927296 -1698.410212 -1566.283799
53275    gdb_53276                CC#CC1NC1C(C)=O       2.46239    0.995560    0.833920   2.9184   82.90 -0.2360 -0.0166  0.2195  1453.8861  0.144724 -401.917583 -401.907362 -401.906418 -401.954792  35.070 -1781.675009 -1791.259581 -1801.335493 -1662.146467
53276    gdb_53277                CC#CC1NC1C(N)=O       2.43224    1.042800    0.866720   3.2961   78.40 -0.2360  0.0166  0.2526  1397.5336  0.134744 -417.991947 -417.982046 -417.981102 -418.028551  34.474 -1679.734916 -1688.631112 -1698.114028 -1566.204106
53277    gdb_53278                CC#CC1OC1C(C)=O       2.49312    1.032630    0.846450   3.3328   79.25 -0.2447 -0.0277  0.2170  1433.7339  0.131531 -421.794921 -421.784684 -421.783739 -421.832555  34.392 -1716.974438 -1725.660418 -1735.142706 -1604.450152
53278    gdb_53279                CC#CC1OC1C(N)=O       2.48884    1.044890    0.872510   3.3721   74.40 -0.2474  0.0030  0.2504  1374.5528  0.121745 -437.872833 -437.862962 -437.862018 -437.909844  33.851 -1617.260748 -1625.287216 -1634.177136 -1510.722897
53279    gdb_53280                 CC#CC1CC1C(C)C       2.35973    0.931680    0.770220   0.1615   95.97 -0.2253  0.0568  0.2821  1635.0787  0.203266 -351.133356 -351.122264 -351.121320 -351.171468  39.630 -2201.669292 -2215.151323 -2228.192215 -2049.844117
53280    gdb_53281                 CC#CC1CC1C(C)O       2.41743    0.930710    0.767190   1.4369   88.81 -0.2290  0.0546  0.2837  1584.8673  0.179789 -387.057383 -387.046563 -387.045619 -387.094689  38.407 -2017.662318 -2029.537298 -2041.392199 -1878.446309
53281    gdb_53282                 CC#CC1CN1C(C)C       2.50825    0.956420    0.798440   1.5011   93.14 -0.2190  0.0420  0.2611  1571.3084  0.191229 -367.168954 -367.158033 -367.157088 -367.207375  38.770 -2075.403186 -2088.103341 -2100.550609 -1930.149286
53282    gdb_53283                 CC#CC1NC1C(C)C       2.43486    0.911420    0.763150   1.1540   92.58 -0.2316  0.0445  0.2761  1633.4921  0.191897 -367.173449 -367.162507 -367.161563 -367.210973  38.760 -2078.223839 -2090.910816 -2103.358712 -1932.407063
53283    gdb_53284                 CC#CC1NC1C(C)O       2.97180    0.919190    0.775370   2.3852   85.75 -0.2311  0.0381  0.2692  1553.2135  0.168778 -403.099237 -403.088823 -403.087878 -403.136148  36.987 -1895.321909 -1906.562477 -1917.823754 -1762.235407
53284    gdb_53285                 CC#CC1OC1C(C)C       2.46456    0.900250    0.769000   2.0553   88.63 -0.2440  0.0295  0.2735  1619.9787  0.179134 -387.056457 -387.045605 -387.044660 -387.093828  38.025 -2017.081245 -2028.936145 -2040.790417 -1877.906024
53285    gdb_53286                 CC#CC1OC1C(C)O       3.10505    0.921380    0.776990   1.6720   82.02 -0.2413  0.0227  0.2641  1531.0078  0.155861 -422.980677 -422.970289 -422.969345 -423.017588  36.416 -1833.195380 -1843.563711 -1854.232619 -1706.846443
53286    gdb_53287                 CC#CC1CC1C1CC1       2.52614    0.922320    0.740470   0.1720   93.46 -0.2235  0.0570  0.2805  1621.4144  0.181214 -349.907407 -349.897413 -349.896469 -349.944452  35.901 -2060.226881 -2072.620811 -2084.475711 -1921.103116
53287    gdb_53288                 CC#CC1CC1C1CO1       2.64313    1.060450    0.836770   1.5012   85.34 -0.2250  0.0569  0.2819  1433.9068  0.157537 -385.829321 -385.819701 -385.818756 -385.865721  33.897 -1874.893981 -1885.744866 -1896.413147 -1748.480410
53288    gdb_53289                 CC#CC1CC1N1CC1       2.41995    1.151330    0.881260   1.1806   89.50 -0.2055  0.0499  0.2554  1391.4671  0.169694 -365.935778 -365.926129 -365.925185 -365.971523  34.809 -1929.425768 -1941.147008 -1952.408912 -1795.863615
53289    gdb_53290                 CC#CC1CN1C1CC1       2.65755    0.961880    0.772960   1.4914   90.48 -0.2208  0.0423  0.2632  1547.6516  0.169201 -365.941483 -365.931707 -365.930763 -365.977812  35.018 -1933.005706 -1944.647253 -1955.909157 -1799.810019
53290    gdb_53291                 CC#CC1NC1C1CC1       2.65440    0.898600    0.731090   1.1932   90.05 -0.2291  0.0452  0.2742  1621.2998  0.169862 -365.947121 -365.937283 -365.936339 -365.984442  34.989 -1936.543602 -1948.146244 -1959.408148 -1803.970403
53291    gdb_53292                 CC#CC1NC1C1CN1       2.74704    1.048470    0.836550   2.2734   85.30 -0.2270  0.0379  0.2649  1430.3547  0.159179 -381.989372 -381.979875 -381.978931 -382.025399  33.647 -1814.452314 -1825.379755 -1836.048663 -1687.444492
53292    gdb_53293                 CC#CC1NC1C1CO1       2.72439    0.897790    0.729130   2.6667   82.31 -0.2372  0.0372  0.2744  1573.3333  0.145918 -401.868697 -401.859123 -401.858179 -401.905563  33.240 -1750.998604 -1760.989174 -1771.065086 -1631.254826
53293    gdb_53294                 CC#CC1OC1C1CC1       2.77668    0.881660    0.731120   2.1145   86.27 -0.2406  0.0305  0.2711  1610.5350  0.157174 -385.830985 -385.821301 -385.820357 -385.867283  34.216 -1875.938155 -1886.748881 -1897.417789 -1749.460579
53294    gdb_53295                 CC#CC1OC1C1CN1       2.79471    1.065250    0.848980   1.4760   81.47 -0.2372  0.0220  0.2592  1397.6839  0.146228 -401.871461 -401.862006 -401.861062 -401.907720  32.974 -1752.733038 -1762.798283 -1772.874195 -1632.608363
53295    gdb_53296                 CC#CC1OC1C1CO1       2.82244    0.889850    0.731920   3.5932   78.53 -0.2503  0.0217  0.2719  1556.6449  0.133082 -421.750876 -421.741411 -421.740467 -421.787566  32.497 -1689.335804 -1698.506221 -1707.989137 -1576.219149
53296    gdb_53297                  CC#CC1CC1CC#C       3.06117    0.777530    0.661320   0.7142   92.22 -0.2309  0.0448  0.2757  1721.1864  0.156385 -348.687596 -348.677306 -348.676362 -348.724479  36.398 -1922.636120 -1933.067202 -1943.736110 -1796.781660
53297    gdb_53298                  CC#CC1CC1CC#N       2.99989    0.789280    0.668160   4.1883   86.87 -0.2444  0.0282  0.2726  1676.7766  0.146187 -364.796626 -364.786722 -364.785778 -364.833360  34.256 -1842.449255 -1852.233376 -1862.309288 -1722.878670
53298    gdb_53299                  CC#CC1CN1CC#C       2.11456    1.263250    0.919700   1.3640   86.21 -0.2226  0.0320  0.2546  1333.6434  0.144474 -364.715460 -364.705363 -364.704419 -364.751750  35.485 -1791.516860 -1801.179871 -1811.255783 -1671.667661
53299    gdb_53300                  CC#CC1CN1CC#N       3.20512    0.807270    0.686570   4.9938   83.98 -0.2433  0.0105  0.2539  1621.4408  0.134133 -380.824853 -380.815093 -380.814149 -380.861577  33.351 -1711.557780 -1720.543082 -1730.025998 -1598.358294
53300    gdb_53301                  CC#CC1NC1CC#C       3.30581    0.757520    0.651790   1.6442   88.91 -0.2362  0.0377  0.2739  1724.8385  0.144988 -364.726963 -364.716822 -364.715878 -364.763791  35.517 -1798.735096 -1808.370496 -1818.446408 -1679.223497
53301    gdb_53302                  CC#CC1NC1CC#N       3.25299    0.766670    0.657560   4.8503   83.58 -0.2516  0.0226  0.2741  1681.8100  0.134752 -380.835750 -380.825993 -380.825049 -380.872394  33.392 -1718.395746 -1727.382930 -1736.865846 -1605.146059
53302    gdb_53303                  CC#CC1OC1CC#C       3.33770    0.767400    0.663300   2.4139   84.95 -0.2497  0.0220  0.2717  1689.8690  0.132113 -384.609060 -384.599007 -384.598063 -384.645856  34.780 -1737.020841 -1745.822909 -1755.305825 -1624.226725
53303    gdb_53304                  CC#CC1OC1CC#N       3.26643    0.777870    0.668850   5.5249   79.70 -0.2643  0.0078  0.2720  1647.8048  0.121859 -400.716657 -400.706989 -400.706044 -400.753263  32.670 -1655.934755 -1664.089235 -1672.978527 -1549.398787
53304    gdb_53305                  CC#CC1CC1CC=O       2.73553    0.763680    0.634920   2.8824   87.46 -0.2348 -0.0196  0.2152  1762.2365  0.156325 -385.865900 -385.855616 -385.854672 -385.903539  35.178 -1897.847632 -1908.281852 -1918.950760 -1772.211545
53305    gdb_53306                  CC#CC1CC1NC=O       3.10293    0.821710    0.682210   4.1113   84.66 -0.2394  0.0268  0.2661  1640.7558  0.145961 -401.938404 -401.928424 -401.927480 -401.975446  34.363 -1794.740373 -1804.476176 -1814.552088 -1675.107038
53306    gdb_53307                  CC#CC1CC1OC=N       1.85592    1.255390    0.806830   3.1396   83.59 -0.2340  0.0215  0.2554  1441.4676  0.145318 -401.904198 -401.894197 -401.893253 -401.941372  34.298 -1773.275801 -1782.998425 -1793.074337 -1653.725296
53307    gdb_53308                  CC#CC1CC1OC=O       1.84418    1.309630    0.824510   3.5958   78.75 -0.2428  0.0050  0.2478  1393.0391  0.133117 -421.807428 -421.797654 -421.796710 -421.844187  33.294 -1724.822693 -1733.799209 -1743.282125 -1611.749336
53308    gdb_53309                  CC#CC1CN1CC=O       2.68705    0.809030    0.660630   2.9513   83.35 -0.2339 -0.0234  0.2104  1690.2301  0.144072 -401.897329 -401.887091 -401.886147 -401.935965  34.380 -1768.965441 -1778.539346 -1788.615258 -1650.332355
53309    gdb_53310                  CC#CC1NC1CC=O       2.91941    0.751350    0.634240   3.3118   84.08 -0.2367 -0.0195  0.2172  1749.9044  0.144996 -401.905756 -401.895639 -401.894694 -401.943214  34.287 -1774.253460 -1783.903293 -1793.978578 -1654.881168
53310    gdb_53311                  CC#CC1OC1CC=O       2.95515    0.760830    0.643960   3.5700   80.05 -0.2478 -0.0261  0.2217  1715.7178  0.132074 -421.787747 -421.777704 -421.776759 -421.825173  33.589 -1712.472689 -1721.280405 -1730.762693 -1599.817880
53311    gdb_53312               CC#CC1CC2(C)CC12       4.95384    0.783220    0.748250   0.1912   92.94 -0.2363  0.0580  0.2943  1629.1905  0.181150 -349.911683 -349.901859 -349.900915 -349.947750  35.804 -2062.910110 -2075.410716 -2087.265616 -1923.172640
53312    gdb_53313               CC#CC1CC2(C)CN12       5.11518    0.813090    0.773060   1.7319   89.43 -0.2245  0.0407  0.2652  1567.6956  0.169399 -365.951202 -365.941515 -365.940571 -365.986987  35.011 -1939.104466 -1950.801862 -1962.063766 -1805.567414
53313    gdb_53314               CC#CC1CC2(C)NC12       5.15795    0.779870    0.745960   1.6076   90.02 -0.2201  0.0592  0.2793  1618.4125  0.169622 -365.950301 -365.940576 -365.939632 -365.987020  35.091 -1938.539081 -1950.212631 -1961.474535 -1805.588122
53314    gdb_53315               CC#CC1CC2(C)OC12       5.20758    0.787620    0.754890   1.5792   86.08 -0.2330  0.0536  0.2866  1590.1575  0.156703 -385.836839 -385.827176 -385.826232 -385.873208  34.457 -1879.611593 -1890.435496 -1901.104404 -1753.178570
53315    gdb_53316               CC#CC1CC2(O)CC12       4.99243    0.790020    0.754550   1.3399   85.01 -0.2377  0.0572  0.2949  1559.3893  0.157482 -385.833949 -385.824429 -385.823484 -385.869387  34.696 -1877.798092 -1888.711729 -1899.380009 -1750.780858
53316    gdb_53317               CC#CC1OC2(C)CC12       5.11165    0.809460    0.774350   1.5324   85.91 -0.2270  0.0318  0.2588  1559.4354  0.156744 -385.829522 -385.819939 -385.818995 -385.865290  34.447 -1875.020110 -1885.894213 -1896.563121 -1748.209954
53317    gdb_53318               CC#CC1CC2(C1)CC2       5.94567    0.665200    0.659820   0.1388   94.25 -0.2362  0.0580  0.2943  1805.2104  0.181365 -349.910013 -349.900287 -349.899343 -349.946656  35.409 -2061.862170 -2074.424272 -2086.279172 -1922.486146
53318    gdb_53319               CC#CC1CC2(CC2)O1       5.02523    0.743070    0.725730   1.7082   86.41 -0.2271  0.0309  0.2580  1651.1506  0.157090 -385.831254 -385.821759 -385.820815 -385.867863  33.970 -1876.106955 -1887.036280 -1897.705188 -1749.824534
53319    gdb_53320               CC#CC1CC2(CO2)C1       6.18573    0.666930    0.661230   1.7255   86.57 -0.2417  0.0544  0.2961  1752.1822  0.157395 -385.836235 -385.826803 -385.825859 -385.872447  33.766 -1879.232578 -1890.201435 -1900.870343 -1752.701035
53320    gdb_53321               CC#CC1CC2C(C)C12       3.01767    1.014050    0.876900   0.0589   91.60 -0.2354  0.0558  0.2913  1433.7302  0.181691 -349.904904 -349.895214 -349.894269 -349.940954  35.340 -2058.656226 -2071.240919 -2083.095192 -1918.908089
53321    gdb_53322               CC#CC1CC2C(C)N12       3.13260    1.048110    0.906650   1.7855   88.18 -0.2220  0.0394  0.2613  1378.7180  0.169925 -365.941725 -365.932178 -365.931234 -365.977589  34.562 -1933.157564 -1944.942810 -1956.204714 -1799.670084
53322    gdb_53323               CC#CC1CC2C(O)C12       3.24095    1.054360    0.921710   1.7396   84.19 -0.2419  0.0449  0.2868  1343.8431  0.158210 -385.832420 -385.823092 -385.822148 -385.867474  33.990 -1876.838631 -1887.872749 -1898.541657 -1749.580433
53323    gdb_53324               CC#CC1OC2C(C)C12       3.15653    1.031880    0.894160   1.6732   84.47 -0.2296  0.0278  0.2574  1381.4460  0.157326 -385.820789 -385.811337 -385.810393 -385.856680  33.857 -1869.540074 -1880.496381 -1891.165289 -1742.807101
53324    gdb_53325               CC#CC1OC2C(O)C12       3.33830    1.051300    0.921460   1.5905   77.18 -0.2290  0.0173  0.2464  1315.6843  0.133928 -421.745101 -421.736067 -421.735123 -421.780369  32.363 -1685.711940 -1695.152813 -1704.635729 -1571.702967
53325    gdb_53326                 CC#CC1CC2CC12C       2.95749    0.959490    0.870020   0.2172   92.34 -0.2363  0.0564  0.2927  1479.0949  0.181192 -349.912108 -349.902296 -349.901352 -349.947932  35.806 -2063.176801 -2075.684938 -2087.539838 -1923.286847
53326    gdb_53327                 CC#CC1CC2CC12O       3.06731    0.954080    0.869110   1.3504   84.85 -0.2339  0.0531  0.2870  1435.3879  0.157558 -385.835220 -385.825713 -385.824769 -385.870845  34.653 -1878.595656 -1889.517450 -1900.186358 -1751.695766
53327    gdb_53328                 CC#CC1CC2NC12C       3.00328    0.966940    0.866750   1.5900   89.27 -0.2205  0.0580  0.2785  1461.6213  0.169657 -365.950714 -365.941005 -365.940061 -365.986821  35.092 -1938.798242 -1950.481832 -1961.743736 -1805.463247
53328    gdb_53329                 CC#CC1CC2OC12C       3.02114    0.983210    0.875180   1.5668   85.33 -0.2332  0.0524  0.2856  1432.5061  0.156717 -385.837271 -385.827603 -385.826659 -385.873749  34.462 -1879.882677 -1890.703442 -1901.372350 -1753.518052
53329    gdb_53330                 CC#CC1NC2CC12O       3.11085    0.959040    0.867730   1.1152   81.63 -0.2151  0.0397  0.2548  1417.9683  0.145944 -401.865926 -401.856538 -401.855594 -401.901380  34.076 -1749.259776 -1759.367064 -1769.442976 -1628.629956
53330    gdb_53331                 CC#CC1OC2CC12C       3.07421    0.968560    0.877160   1.9327   85.07 -0.2273  0.0288  0.2560  1437.1550  0.156826 -385.825769 -385.816179 -385.815235 -385.861450  34.390 -1872.665069 -1883.534779 -1894.203687 -1745.800319
53331    gdb_53332                 CC#CC1OC2CC12O       3.19174    0.962760    0.877260   2.6728   77.83 -0.2274  0.0241  0.2515  1392.7662  0.133210 -421.747087 -421.737847 -421.736903 -421.782340  33.214 -1686.958173 -1696.269779 -1705.752695 -1572.939787
53332    gdb_53333                 CC#CC1CC2CC1C2       4.29396    0.892210    0.870940   0.1678   91.65 -0.2360  0.0613  0.2973  1458.5305  0.184113 -349.927120 -349.918474 -349.917530 -349.962085  32.650 -2072.596966 -2085.836778 -2097.691678 -1932.167982
53333    gdb_53334                 CC#CC1CC2CC1O2       4.50185    0.898130    0.876200   1.4425   84.44 -0.2318  0.0564  0.2882  1420.1855  0.159743 -385.846053 -385.837532 -385.836588 -385.881531  31.408 -1885.393461 -1896.933979 -1907.602887 -1758.401327
53334    gdb_53335                 CC#CC1OC2CC1C2       4.55670    0.913040    0.892930   1.6413   84.58 -0.2368  0.0426  0.2794  1401.2932  0.159640 -385.842964 -385.834557 -385.833613 -385.877271  31.378 -1883.455086 -1895.067140 -1905.736048 -1755.728139
53335    gdb_53336                 CC#CC1CC2CC2C1       3.17341    0.987030    0.948300   0.0714   90.29 -0.2385  0.0585  0.2970  1394.1008  0.183552 -349.936524 -349.927477 -349.926533 -349.971656  33.724 -2078.498061 -2091.486242 -2103.341142 -1938.173871
53336    gdb_53337                 CC#CC1CC2CC2O1       3.38787    0.990760    0.956140   1.4612   83.02 -0.2295  0.0448  0.2743  1353.2579  0.159155 -385.852068 -385.843248 -385.842304 -385.886857  32.358 -1889.167928 -1900.520821 -1911.189729 -1761.743440
53337    gdb_53338                 CC#CC1CC2OC2C1       4.48468    0.801010    0.768420   1.7503   84.11 -0.2414  0.0565  0.2978  1552.1585  0.159067 -385.860471 -385.851469 -385.850525 -385.896804  32.326 -1894.440886 -1905.679572 -1916.348480 -1767.985272
53338    gdb_53339                 CC#CC1OC2CC2O1       3.60164    1.007250    0.972120   1.2805   75.74 -0.2356  0.0363  0.2718  1303.6617  0.134552 -421.769123 -421.760494 -421.759550 -421.804070  31.005 -1700.785961 -1710.480975 -1719.963891 -1586.575558
53339    gdb_53340                 CC#CC1CC2CCC12       3.50824    0.931630    0.845520   0.0971   91.55 -0.2362  0.0550  0.2912  1477.1712  0.182619 -349.908415 -349.899197 -349.898252 -349.944153  33.798 -2060.859410 -2073.740287 -2085.594560 -1920.915491
53340    gdb_53341                 CC#CC1CC2COC12       3.54252    0.971290    0.875960   1.4946   84.61 -0.2304  0.0508  0.2811  1407.6481  0.158747 -385.829351 -385.820366 -385.819422 -385.865241  32.040 -1874.912806 -1886.162160 -1896.831068 -1748.179206
53341    gdb_53342                 CC#CC1CC2OCC12       3.48979    0.965970    0.876400   1.7134   84.18 -0.2379  0.0484  0.2863  1402.5718  0.158778 -385.830361 -385.821422 -385.820478 -385.865838  32.101 -1875.546590 -1886.824809 -1897.493717 -1748.553829
53342    gdb_53343                 CC#CC1NC2COC12       3.65280    0.971890    0.878410   1.9064   81.37 -0.2279  0.0391  0.2670  1388.4766  0.147208 -401.866153 -401.857327 -401.856383 -401.901742  31.508 -1749.402221 -1759.862168 -1769.938080 -1628.857114
53343    gdb_53344                 CC#CC1OC2CCC12       3.48212    0.986720    0.897370   1.8031   84.30 -0.2362  0.0280  0.2642  1388.5093  0.158551 -385.831361 -385.822402 -385.821458 -385.867080  32.213 -1876.174099 -1887.439768 -1898.108676 -1749.333195
53344    gdb_53345                 CC#CC1OC2CNC12       3.62183    0.981970    0.892350   2.1657   81.32 -0.2230  0.0307  0.2537  1377.0029  0.147044 -401.866797 -401.857933 -401.856989 -401.902441  31.655 -1749.806336 -1760.242439 -1770.318351 -1629.295743
53345    gdb_53346                 CC#CC1OC2COC12       3.54762    1.021460    0.922690   0.5332   77.46 -0.2381  0.0220  0.2600  1326.4871  0.134643 -421.749622 -421.740953 -421.740008 -421.785082  30.482 -1688.548908 -1698.218822 -1707.701110 -1574.660417
53346    gdb_53347                CC#CC1CC=C(C)C1       4.59078    0.725110    0.656430   0.2972   95.14 -0.2285  0.0312  0.2597  1781.7801  0.181552 -349.957585 -349.947542 -349.946598 -349.994195  35.906 -2091.714028 -2104.077210 -2115.932110 -1952.317296
53347    gdb_53348                CC#CC1CN=C(C)O1       3.84063    0.834690    0.757710   1.7118   82.84 -0.2426  0.0255  0.2681  1569.0373  0.146356 -401.951744 -401.942020 -401.941075 -401.988997  33.228 -1803.111343 -1813.007788 -1823.083072 -1683.610412
53348    gdb_53349                CC#CC1CN=C(N)O1       3.81634    0.852010    0.776020   2.1439   78.97 -0.2222  0.0295  0.2517  1512.4435  0.136024 -418.007360 -417.997963 -417.997019 -418.044389  32.728 -1689.406713 -1698.619172 -1708.102088 -1576.142593
53349    gdb_53350                 CC#CC1CC=CC1=O       3.14360    1.005530    0.818320   3.3426   84.08 -0.2287 -0.0471  0.1816  1420.6910  0.135012 -384.703212 -384.694100 -384.693156 -384.740862  31.734 -1796.102068 -1805.494623 -1814.977539 -1683.843845
53350    gdb_53351                  CC#CC1CC=CC1C       3.34074    0.948400    0.801060   0.2205   92.84 -0.2374  0.0249  0.2623  1504.8984  0.181907 -349.950165 -349.940314 -349.939370 -349.986550  35.597 -2087.057911 -2099.541575 -2111.396475 -1947.519990
53351    gdb_53352                  CC#CC1CC=CC1O       2.62374    1.119170    0.924460   1.9013   84.84 -0.2454  0.0171  0.2625  1351.3915  0.158629 -385.876423 -385.867000 -385.866056 -385.911868  34.113 -1904.450909 -1915.425414 -1926.094322 -1777.438068
53352    gdb_53353                  CC#CC1OC=NC1C       3.15917    1.036710    0.856510   2.1853   81.19 -0.2454  0.0212  0.2665  1385.1689  0.146732 -401.941586 -401.932083 -401.931139 -401.978653  32.869 -1796.737107 -1806.772231 -1816.848143 -1677.119459
53353    gdb_53354                CC#CC1CC(=O)CN1       2.91184    0.945570    0.874210   3.1173   80.24 -0.2344 -0.0171  0.2173  1420.3917  0.147129 -401.943914 -401.934656 -401.933712 -401.979777  32.823 -1798.197948 -1808.386812 -1818.462724 -1677.824779
53354    gdb_53355                CC#CC1CC(=O)CO1       2.96827    0.948900    0.873940   2.2783   76.67 -0.2427 -0.0248  0.2179  1404.1617  0.134258 -421.821403 -421.812263 -421.811318 -421.857134  31.990 -1733.592131 -1742.966488 -1752.448777 -1619.873695
53355    gdb_53356                CC#CC1CCC(=N)O1       3.23544    0.916360    0.845690   3.4594   82.20 -0.2533  0.0296  0.2829  1452.8654  0.147601 -401.950634 -401.941479 -401.940535 -401.986717  32.393 -1802.414808 -1812.668306 -1822.744218 -1682.179692
53356    gdb_53357                CC#CC1CCC(=O)C1       4.76607    0.730550    0.659090   2.9832   85.40 -0.2346 -0.0159  0.2187  1702.2874  0.158189 -385.907401 -385.897898 -385.896953 -385.943900  33.735 -1923.889883 -1934.814187 -1945.482468 -1797.538436
53357    gdb_53358                CC#CC1CCC(=O)N1       3.16913    0.896930    0.822310   3.9520   80.95 -0.2386  0.0279  0.2665  1474.5006  0.148052 -401.976250 -401.967014 -401.966070 -402.012133  32.694 -1818.489079 -1828.691748 -1838.767660 -1698.128460
53358    gdb_53359                CC#CC1CCC(=O)O1       3.25654    0.915640    0.843020   4.5911   77.00 -0.2615  0.0141  0.2756  1433.8090  0.135411 -421.852810 -421.843802 -421.842858 -421.888764  31.455 -1753.300307 -1762.757495 -1772.240411 -1639.721805
53359    gdb_53360                CC#CC1CNC(=O)C1       5.09599    0.733820    0.668070   3.9783   81.96 -0.2370  0.0325  0.2695  1666.2983  0.147968 -401.976914 -401.967577 -401.966633 -402.013362  32.837 -1818.905745 -1829.045035 -1839.120947 -1698.899669
53360    gdb_53361                CC#CC1CNC(=O)N1       3.26800    0.915220    0.838060   4.1262   77.32 -0.2467  0.0355  0.2821  1434.2209  0.137166 -418.033119 -418.024063 -418.023119 -418.069114  31.943 -1705.570717 -1714.997157 -1724.480073 -1591.657753
53361    gdb_53362                CC#CC1CNC(=O)O1       4.65422    0.800850    0.721520   5.2701   74.77 -0.2616  0.0196  0.2812  1548.8691  0.124430 -437.911167 -437.902253 -437.901309 -437.946727  30.850 -1641.315678 -1649.942672 -1658.832592 -1533.867312
53362    gdb_53363                CC#CC1COC(=N)C1       5.38225    0.734960    0.671390   3.4241   83.33 -0.2540  0.0259  0.2799  1666.5629  0.147700 -401.950765 -401.941536 -401.940592 -401.986975  32.467 -1802.497012 -1812.704074 -1822.779986 -1682.341589
53363    gdb_53364                CC#CC1COC(=N)N1       3.20817    0.935830    0.854190   3.8326   78.73 -0.2303  0.0307  0.2610  1421.1257  0.136720 -418.003397 -417.994403 -417.993459 -418.038876  31.724 -1686.919895 -1696.385240 -1705.868156 -1572.683136
53364    gdb_53365                CC#CC1COC(=N)O1       3.44766    0.920530    0.847030   4.5246   75.29 -0.2516  0.0180  0.2697  1414.7678  0.123879 -437.878197 -437.869309 -437.868365 -437.914182  30.596 -1620.626706 -1629.270015 -1638.159935 -1513.445031
53365    gdb_53366                CC#CC1COC(=O)C1       5.37680    0.733170    0.671280   4.7140   77.81 -0.2553  0.0102  0.2655  1642.4076  0.135545 -421.852917 -421.843849 -421.842905 -421.889018  31.512 -1753.367450 -1762.786988 -1772.269904 -1639.881192
53366    gdb_53367                CC#CC1COC(=O)N1       3.34408    0.914730    0.838900   5.1321   73.54 -0.2623  0.0237  0.2860  1416.7393  0.124744 -437.910868 -437.902030 -437.901086 -437.946391  30.620 -1641.128053 -1649.802737 -1658.692657 -1533.656469
53367    gdb_53368                CC#CC1COC(=O)O1       3.60675    0.900220    0.829210   5.4798   70.31 -0.2738  0.0100  0.2838  1411.8510  0.111958 -457.786553 -457.777820 -457.776876 -457.822674  29.443 -1575.390210 -1583.242230 -1591.539154 -1475.031441
53368    gdb_53369                CC#CC1OCC(=N)O1       3.37255    0.936420    0.861940   2.8189   74.79 -0.2624  0.0172  0.2796  1398.7109  0.123413 -437.868838 -437.859890 -437.858946 -437.906252  30.803 -1614.753849 -1623.359508 -1632.249428 -1508.468885
53369    gdb_53370                CC#CC1OCC(=O)O1       3.43851    0.928810    0.853970   3.5822   69.89 -0.2738  0.0010  0.2747  1385.7062  0.111211 -457.769936 -457.761173 -457.760229 -457.805636  29.860 -1564.962893 -1572.796088 -1581.093012 -1464.339942
53370    gdb_53371                CC#CC1CCC(C)=C1       4.03487    0.750000    0.674060   0.3592   95.65 -0.2273  0.0293  0.2566  1758.8141  0.181532 -349.956743 -349.946653 -349.945709 -349.993665  35.938 -2091.185665 -2103.519355 -2115.374255 -1951.984716
53371    gdb_53372                CC#CC1COC(C)=N1       4.06441    0.807250    0.739760   1.2453   82.88 -0.2438  0.0250  0.2689  1597.7697  0.146444 -401.949739 -401.939953 -401.939009 -401.987209  33.229 -1801.853188 -1811.710727 -1821.786639 -1682.488426
53372    gdb_53373                CC#CC1COC(N)=N1       3.84562    0.840920    0.775010   1.3507   78.99 -0.2260  0.0478  0.2738  1519.5937  0.136154 -418.005536 -417.996121 -417.995177 -418.042528  32.731 -1688.262136 -1697.463301 -1706.946217 -1574.974799
53373    gdb_53374                CC#CC1OCC(C)=C1       3.67593    0.813050    0.744430   1.8096   87.97 -0.2351  0.0189  0.2540  1621.8766  0.157286 -385.873065 -385.863150 -385.862206 -385.909871  34.402 -1902.343734 -1913.009505 -1923.678413 -1776.184932
53374    gdb_53375                 CC#CC1CC(C)CO1       3.71663    0.773840    0.721860   1.5981   88.16 -0.2366  0.0457  0.2823  1690.0995  0.181569 -387.077760 -387.067629 -387.066684 -387.115543  35.624 -2030.449069 -2042.756403 -2054.610676 -1891.532382
53375    gdb_53376                 CC#CC1CC(O)CO1       2.58369    1.069930    0.932560   1.3089   79.33 -0.2405  0.0481  0.2886  1365.5197  0.158137 -422.999197 -422.989400 -422.988456 -423.036020  34.229 -1844.816847 -1855.556036 -1866.224944 -1718.412689
53376    gdb_53377                 CC#CC1CCC(C)C1       4.19967    0.710200    0.645060   0.0883   95.87 -0.2359  0.0632  0.2992  1843.5022  0.205510 -351.159168 -351.148668 -351.147724 -351.198050  37.288 -2217.866555 -2231.720071 -2244.760963 -2066.524561
53377    gdb_53378                 CC#CC1CCC(C)O1       2.68124    0.968660    0.858440   1.5873   87.13 -0.2391  0.0501  0.2892  1495.1294  0.181546 -387.082285 -387.072264 -387.071319 -387.119638  35.600 -2033.288547 -2045.664907 -2057.519180 -1894.102031
53378    gdb_53379                 CC#CC1CCC(O)C1       3.63157    0.775860    0.725900   1.2951   88.13 -0.2359  0.0646  0.3006  1664.3937  0.182239 -387.083111 -387.073164 -387.072220 -387.120391  35.798 -2033.806870 -2046.229665 -2058.084565 -1894.574545
53379    gdb_53380                 CC#CC1COC(C)C1       4.49204    0.720940    0.667410   1.6045   88.68 -0.2408  0.0571  0.2979  1763.0786  0.181545 -387.082329 -387.072140 -387.071196 -387.120195  35.693 -2033.316158 -2045.587096 -2057.441996 -1894.451554
53380    gdb_53381                 CC#CC1COC(C)O1       4.34902    0.773520    0.705570   1.4528   81.87 -0.2508  0.0336  0.2844  1658.6020  0.157367 -423.007733 -422.997771 -422.996827 -423.045601  34.109 -1850.173263 -1860.808914 -1871.477822 -1724.424852
53381    gdb_53382                 CC#CC1OCC(C)O1       2.75296    1.006190    0.887070   1.7571   79.48 -0.2465  0.0409  0.2874  1423.9785  0.157729 -423.004016 -422.994285 -422.993341 -423.040798  33.899 -1847.840813 -1858.621417 -1869.290325 -1721.410927
53382    gdb_53383                 CC#CC1CCC1(C)C       2.77110    0.933670    0.838740   0.1873   95.62 -0.2352  0.0546  0.2898  1549.5375  0.203461 -351.136783 -351.126027 -351.125083 -351.173414  39.196 -2203.819766 -2217.512640 -2230.553532 -2051.065250
53383    gdb_53384                 CC#CC1CCC1(C)O       2.83878    0.939350    0.842140   1.4523   88.46 -0.2358  0.0555  0.2913  1501.5482  0.179745 -387.065446 -387.054881 -387.053937 -387.103687  38.085 -2022.721923 -2034.756918 -2046.611818 -1884.092635
53384    gdb_53385                 CC#CC1COC1(C)C       2.99526    0.921130    0.838480   1.8497   87.92 -0.2413  0.0456  0.2869  1510.8023  0.179323 -387.062934 -387.052272 -387.051328 -387.100628  37.663 -2021.145621 -2033.119747 -2044.974647 -1882.173085
53385    gdb_53386                 CC#CC1OCC1(C)C       2.87440    0.947500    0.849000   1.9153   88.33 -0.2391  0.0289  0.2680  1501.6857  0.179500 -387.055393 -387.044791 -387.043847 -387.092495  37.428 -2016.413575 -2028.425353 -2040.280253 -1877.069554
53386    gdb_53387                 CC#CC1OCC1(C)O       2.92990    0.952610    0.851420   2.6538   81.31 -0.2404  0.0272  0.2676  1454.1787  0.155610 -422.982427 -422.971985 -422.971041 -423.019829  36.444 -1834.293521 -1844.627966 -1855.296874 -1708.252690
53387    gdb_53388                 CC#CC1CCC11CC1       2.80960    1.011910    0.824570   0.2411   92.65 -0.2375  0.0528  0.2903  1489.2274  0.181495 -349.910562 -349.900871 -349.899927 -349.946513  35.378 -2062.206672 -2074.790738 -2086.645638 -1922.396412
53388    gdb_53389                 CC#CC1CCC11CN1       2.85777    1.009960    0.822800   1.8065   89.02 -0.2331  0.0451  0.2781  1468.2722  0.170326 -365.953607 -365.944075 -365.943131 -365.989770  34.443 -1940.613626 -1952.408285 -1963.670189 -1807.313771
53389    gdb_53390                 CC#CC1CCC11CO1       2.89595    1.001980    0.817150   1.9508   85.20 -0.2377  0.0483  0.2860  1460.1327  0.157540 -385.836871 -385.827435 -385.826491 -385.873097  33.724 -1879.631673 -1890.598021 -1901.266929 -1753.108916
53390    gdb_53391                 CC#CC1COC11CC1       2.98485    0.993140    0.825920   1.8755   84.85 -0.2281  0.0442  0.2724  1454.0474  0.157251 -385.830483 -385.820948 -385.820004 -385.867084  33.898 -1875.623146 -1886.527370 -1897.196278 -1749.335705
53391    gdb_53392                 CC#CC1NCC11CO1       2.93708    1.002760    0.817360   0.9639   81.79 -0.2356  0.0345  0.2701  1442.7636  0.146109 -401.871616 -401.862280 -401.861336 -401.908497  32.952 -1752.830302 -1762.970220 -1773.046132 -1633.095938
53392    gdb_53393                 CC#CC1OCC11CC1       2.84663    1.022190    0.836020   1.9106   85.18 -0.2426  0.0260  0.2686  1445.6554  0.157397 -385.827449 -385.817927 -385.816982 -385.864027  33.687 -1873.719284 -1884.631665 -1895.299946 -1747.417410
53393    gdb_53394                 CC#CC1OCC11CN1       2.89861    1.018230    0.832470   2.4842   81.69 -0.2440  0.0187  0.2627  1426.1396  0.146202 -401.868978 -401.859648 -401.858704 -401.904921  32.787 -1751.174934 -1761.318617 -1771.394529 -1630.851965
53394    gdb_53395                 CC#CC1OCC11CO1       2.95724    1.006930    0.825870   2.2998   77.93 -0.2468  0.0186  0.2654  1418.3313  0.133364 -421.751384 -421.742127 -421.741183 -421.787892  32.073 -1689.654579 -1698.955517 -1708.438433 -1576.423717
53395    gdb_53396                  CC#CC1CCC1C#C       2.44613    1.086650    0.825740   0.5212   90.29 -0.2376  0.0418  0.2794  1451.5195  0.157032 -348.688118 -348.678134 -348.677190 -348.725187  35.479 -1922.963680 -1933.586780 -1944.255688 -1797.225937
53396    gdb_53397                  CC#CC1CCC1C#N       2.48387    1.100400    0.836870   3.6634   85.25 -0.2513  0.0249  0.2762  1416.1157  0.146865 -364.796767 -364.787175 -364.786231 -364.833176  33.333 -1842.537734 -1852.517637 -1862.593549 -1722.763209
53397    gdb_53398                  CC#CC1CNC1C#N       2.18012    1.220790    0.861660   4.1855   81.57 -0.2471  0.0107  0.2578  1364.2584  0.135485 -380.831527 -380.822045 -380.821100 -380.867934  32.582 -1715.745775 -1724.905524 -1734.387813 -1602.347369
53398    gdb_53399                  CC#CC1COC1C#C       2.41869    1.121380    0.832280   2.1412   82.30 -0.2484  0.0192  0.2677  1399.0163  0.133074 -384.605105 -384.595301 -384.594357 -384.642494  33.719 -1734.539042 -1743.497361 -1752.980277 -1622.117040
53399    gdb_53400                  CC#CC1COC1C#N       2.47254    1.134430    0.845840   4.0545   77.33 -0.2626 -0.0017  0.2608  1361.7034  0.122780 -400.710742 -400.701327 -400.700383 -400.747263  31.701 -1652.223039 -1660.536279 -1669.426199 -1545.633733
53400    gdb_53401                  CC#CC1NCC1C#N       2.47044    1.118270    0.837420   4.3354   82.12 -0.2470  0.0165  0.2636  1395.6484  0.135543 -380.832484 -380.823042 -380.822098 -380.868659  32.498 -1716.346302 -1725.531151 -1735.014067 -1602.802313
53401    gdb_53402                  CC#CC1OCC1C#C       2.17396    1.210750    0.850230   1.4734   82.53 -0.2475  0.0223  0.2698  1379.9451  0.133058 -384.605724 -384.595929 -384.594985 -384.642726  33.751 -1734.927471 -1743.891437 -1753.374353 -1622.262622
53402    gdb_53403                  CC#CC1OCC1C#N       2.22520    1.222480    0.863130   2.0336   77.70 -0.2623  0.0057  0.2680  1343.0557  0.122832 -400.712630 -400.703229 -400.702285 -400.749005  31.637 -1653.407776 -1661.729801 -1670.619721 -1546.726854
53403    gdb_53404                  CC#CC1CCC1C=O       2.23944    1.083410    0.789580   2.7924   85.45 -0.2391 -0.0182  0.2209  1485.3080  0.157074 -385.866052 -385.856069 -385.855124 -385.903482  34.337 -1897.943014 -1908.566113 -1919.234394 -1772.175777
53404    gdb_53405                  CC#CC1CCN1C=O       2.60765    0.949570    0.745610   4.3917   83.81 -0.2384  0.0252  0.2635  1542.2339  0.146271 -401.934333 -401.924407 -401.923463 -401.972428  33.121 -1792.185784 -1801.955472 -1812.031384 -1673.213215
53405    gdb_53406                  CC#CC1COC1C=O       2.25017    1.149810    0.827320   2.9177   77.28 -0.2446 -0.0344  0.2102  1396.5191  0.132877 -421.784409 -421.774559 -421.773615 -421.821778  32.729 -1710.378063 -1719.306889 -1728.789805 -1597.687487
53406    gdb_53407                  CC#CC1OCC1C=O       2.18209    1.126430    0.800760   1.2819   78.26 -0.2462 -0.0306  0.2156  1433.3842  0.133101 -421.783481 -421.773713 -421.772768 -421.821065  32.552 -1709.795735 -1718.776016 -1728.258305 -1597.240073
53407    gdb_53408                 CC#CC1CCC2CC12       3.87819    0.890920    0.802290   0.0584   91.14 -0.2353  0.0652  0.3005  1520.8770  0.183493 -349.937845 -349.928745 -349.927801 -349.973330  33.815 -2079.327000 -2092.281923 -2104.136823 -1939.224321
53408    gdb_53409                 CC#CC1CCC2CN12       3.97410    0.925980    0.831660   1.5503   87.61 -0.2272  0.0520  0.2792  1461.7029  0.171670 -365.973889 -365.964926 -365.963982 -366.009116  32.966 -1953.340763 -1965.492475 -1976.754379 -1819.453560
53409    gdb_53410                 CC#CC1CCC2NC12       4.03158    0.890910    0.804650   1.3553   88.11 -0.2260  0.0664  0.2924  1500.5629  0.172070 -365.979970 -365.970967 -365.970023 -366.017009  33.021 -1957.156645 -1969.283257 -1980.545161 -1824.406489
53410    gdb_53411                 CC#CC1CCC2OC12       4.12287    0.893700    0.809310   1.6179   84.20 -0.2382  0.0599  0.2981  1478.2101  0.159246 -385.864446 -385.855549 -385.854605 -385.899957  32.255 -1896.935234 -1908.239809 -1918.908717 -1769.963808
53411    gdb_53412                 CC#CC1COC2CC12       4.01135    0.902830    0.818030   1.5200   83.37 -0.2288  0.0563  0.2851  1459.1053  0.159305 -385.852198 -385.843317 -385.842372 -385.887586  32.357 -1889.249504 -1900.564119 -1911.232399 -1762.200894
53412    gdb_53413                 CC#CC1OCC2CC12       4.03480    0.925900    0.834410   1.4080   84.49 -0.2431  0.0453  0.2884  1447.3475  0.159242 -385.856229 -385.847374 -385.846429 -385.891504  32.208 -1891.778993 -1903.109923 -1913.778203 -1764.659474
53413    gdb_53414                 CC#CC1OCC2NC12       4.07404    0.934010    0.840320   2.6198   81.43 -0.2351  0.0467  0.2818  1424.1556  0.147630 -401.893479 -401.884700 -401.883755 -401.928910  31.459 -1766.549532 -1777.038972 -1787.114257 -1645.905279
53414    gdb_53415                 CC#CC1OCC2OC12       4.14860    0.939640    0.847540   1.8211   77.59 -0.2443  0.0407  0.2850  1399.5357  0.134788 -421.776817 -421.768123 -421.767179 -421.812231  30.680 -1705.614015 -1715.268241 -1724.751157 -1591.696659
53415    gdb_53416                  CC#CC1CCC=C1C       2.87133    0.978110    0.774160   0.2601   94.52 -0.2280  0.0308  0.2588  1547.2252  0.181616 -349.956986 -349.946924 -349.945979 -349.993870  35.891 -2091.338150 -2103.689410 -2115.543682 -1952.113356
53416    gdb_53417                  CC#CC1OCC=C1C       2.65048    1.052830    0.836510   1.8087   87.04 -0.2332  0.0201  0.2533  1450.3228  0.157280 -385.873595 -385.863680 -385.862736 -385.910245  34.383 -1902.676314 -1913.342084 -1924.010992 -1776.419621
53417    gdb_53418                  CC#CC1CC=CCO1       4.66320    0.824900    0.723340   1.0060   87.07 -0.2390  0.0210  0.2600  1588.7365  0.158704 -385.869698 -385.860478 -385.859534 -385.905495  33.101 -1900.230911 -1911.332801 -1922.001709 -1773.438953
53418    gdb_53419                  CC#CC1CCC=CC1       2.64376    1.021540    0.991190   0.2505   91.61 -0.2334  0.0324  0.2658  1388.0396  0.183358 -349.954059 -349.944720 -349.943775 -349.989283  34.373 -2089.501431 -2102.306380 -2114.160652 -1949.234972
53419    gdb_53420                  CC#CC1CCN=CO1       2.99443    1.016710    0.983260   2.5370   80.44 -0.2443  0.0252  0.2694  1328.5067  0.148107 -401.938191 -401.929213 -401.928269 -401.974537  31.714 -1794.606714 -1804.971280 -1815.047192 -1674.536632
53420    gdb_53421                  CC#CC1COC=NC1       2.88255    1.033950    1.008680   2.0412   80.33 -0.2384  0.0251  0.2635  1313.2546  0.148294 -401.936921 -401.927920 -401.926976 -401.972756  31.625 -1793.809778 -1804.159911 -1814.235823 -1673.419038
53421    gdb_53422                  CC#CC1CCCC1=O       2.52205    1.070460    0.902340   2.7604   84.43 -0.2277 -0.0187  0.2089  1395.6200  0.158468 -385.904581 -385.895087 -385.894143 -385.941392  33.539 -1922.120308 -1933.050260 -1943.719168 -1795.964643
53422    gdb_53423                  CC#CC1CCNC1=O       2.63672    1.065100    0.891640   3.7500   81.08 -0.2298  0.0263  0.2562  1380.7120  0.148245 -401.974211 -401.964910 -401.963966 -402.010092  32.671 -1817.209588 -1827.371469 -1837.447381 -1696.847714
53423    gdb_53424                  CC#CC1CCOC1=N       2.68711    1.062800    0.902860   3.1020   81.77 -0.2463  0.0217  0.2680  1373.1113  0.147894 -401.947329 -401.938142 -401.937198 -401.983463  32.295 -1800.340891 -1810.574308 -1820.650220 -1680.137777
53424    gdb_53425                  CC#CC1CCOC1=O       2.70414    1.066160    0.904000   4.3078   76.85 -0.2475  0.0065  0.2540  1353.1764  0.135805 -421.849554 -421.840528 -421.839583 -421.885219  31.334 -1751.257137 -1760.703030 -1770.185319 -1637.497286
53425    gdb_53426                  CC#CC1CNCC1=O       3.24058    0.943790    0.771070   2.0698   81.60 -0.2177 -0.0203  0.1974  1494.0902  0.147233 -401.941094 -401.931735 -401.930791 -401.977104  32.914 -1796.428373 -1806.553858 -1816.629770 -1676.147448
53426    gdb_53427                  CC#CC1COCC1=O       3.30922    0.945670    0.773050   1.8447   77.93 -0.2346 -0.0270  0.2077  1470.6248  0.134382 -421.819823 -421.810580 -421.809635 -421.856412  31.969 -1732.600667 -1741.910391 -1751.392679 -1619.420634
53427    gdb_53428                  CC#CC1NCCC1=O       2.58011    1.075920    0.904950   1.9506   80.93 -0.2206 -0.0219  0.1987  1372.9800  0.147189 -401.939241 -401.929873 -401.928929 -401.975860  32.859 -1795.265598 -1805.385436 -1815.461348 -1675.366826
53428    gdb_53429                  CC#CC1OCCC1=O       2.66733    1.075340    0.898900   2.2048   77.32 -0.2370 -0.0275  0.2096  1358.0394  0.134399 -421.820087 -421.810850 -421.809905 -421.856699  31.955 -1732.766330 -1742.079818 -1751.562107 -1619.600729
53429    gdb_53430                  CC#CC1OCOC1=N       2.83797    1.069700    0.899330   2.2858   74.48 -0.2571  0.0118  0.2690  1335.6536  0.123735 -437.866712 -437.857762 -437.856818 -437.902808  30.715 -1613.419765 -1622.024169 -1630.914089 -1506.307744
53430    gdb_53431                  CC#CC1OCOC1=O       2.86113    1.071550    0.899720   3.2802   69.73 -0.2607 -0.0047  0.2560  1316.7158  0.111560 -457.767982 -457.759175 -457.758230 -457.803866  29.765 -1563.736740 -1571.542325 -1579.838621 -1463.229251
53431    gdb_53432                   CC#CC1CCCC1C       2.23431    1.113510    0.917740   0.1846   93.60 -0.2387  0.0560  0.2947  1451.0961  0.205812 -351.157935 -351.147558 -351.146614 -351.196274  37.103 -2217.092836 -2231.023536 -2244.064428 -2065.410105
53432    gdb_53433                   CC#CC1CCCC1O       2.30938    1.126570    0.938190   1.8819   86.15 -0.2435  0.0479  0.2914  1389.4480  0.182580 -387.084593 -387.074626 -387.073682 -387.121265  35.679 -2034.736838 -2047.147084 -2059.001984 -1895.122988
53433    gdb_53434                   CC#CC1CCOC1C       3.36987    0.916680    0.778720   1.6666   87.66 -0.2414  0.0564  0.2979  1532.9874  0.181623 -387.080436 -387.070306 -387.069362 -387.117960  35.635 -2032.128283 -2044.436245 -2056.291145 -1893.049071
53434    gdb_53435                   CC#CC1COCC1C       3.10763    0.944060    0.779530   1.6366   87.02 -0.2408  0.0552  0.2960  1525.5462  0.182128 -387.076108 -387.066085 -387.065141 -387.113722  35.364 -2029.412424 -2041.787529 -2053.642429 -1890.389688
53435    gdb_53436                   CC#CC1COCC1O       2.94744    1.007110    0.829840   2.4132   79.89 -0.2474  0.0380  0.2853  1428.7307  0.158522 -423.001689 -422.991959 -422.991015 -423.038956  34.135 -1846.380599 -1857.161831 -1867.830739 -1720.255055
53436    gdb_53437                   CC#CC1OCCC1C       2.35108    1.118370    0.914910   1.7164   86.54 -0.2421  0.0470  0.2890  1411.2036  0.181693 -387.077543 -387.067369 -387.066425 -387.115310  35.560 -2030.312900 -2042.593251 -2054.448151 -1891.386172
53437    gdb_53438                   CC#CC1OCCC1O       2.45157    1.127510    0.932580   1.9158   79.34 -0.2480  0.0339  0.2818  1351.6286  0.158384 -423.002813 -422.993045 -422.992101 -423.039637  34.134 -1847.085919 -1857.843306 -1868.512214 -1720.682389
53438    gdb_53439                   CC#CC1OCOC1C       2.54890    1.112540    0.920350   1.5129   80.05 -0.2429  0.0389  0.2818  1365.0983  0.157593 -423.003670 -422.993704 -422.992760 -423.041143  33.962 -1847.623694 -1858.256834 -1868.925742 -1721.627417
53439    gdb_53440                  CC#CC1CCCC=C1       4.13875    0.803390    0.717930   0.2728   94.11 -0.2326  0.0251  0.2577  1653.1281  0.183225 -349.953886 -349.944450 -349.943506 -349.989550  34.525 -2089.392872 -2102.136952 -2113.991852 -1949.402517
53440    gdb_53441                  CC#CC1CCOC=N1       4.67228    0.816380    0.731550   2.1616   82.21 -0.2402  0.0207  0.2610  1560.8739  0.148107 -401.936336 -401.927322 -401.926378 -401.971830  31.829 -1793.442685 -1803.784661 -1813.860573 -1672.837965
53441    gdb_53442                  CC#CC1COCC=C1       4.38540    0.815190    0.730560   1.3306   87.05 -0.2374  0.0169  0.2544  1587.2700  0.159183 -385.869665 -385.860444 -385.859500 -385.907053  32.938 -1900.210204 -1911.311465 -1921.980373 -1774.416612
53442    gdb_53443                  CC#CC1OCCC=C1       4.22666    0.841880    0.755670   0.9609   87.40 -0.2396  0.0178  0.2575  1565.2613  0.158843 -385.867723 -385.858520 -385.857576 -385.903550  33.034 -1898.991581 -1910.104138 -1920.773046 -1772.218448
53443    gdb_53444                   CC#CC1CCCCC1       4.06403    0.769680    0.681440   0.0992   95.33 -0.2376  0.0673  0.3050  1741.7790  0.207079 -351.164643 -351.154938 -351.153994 -351.200780  35.978 -2221.302166 -2235.654552 -2248.695444 -2068.237661
53444    gdb_53445                   CC#CC1CCCCO1       4.29452    0.798010    0.706470   1.1039   88.83 -0.2366  0.0480  0.2846  1664.5561  0.182864 -387.080144 -387.070698 -387.069754 -387.116210  34.458 -2031.945051 -2044.682228 -2056.537128 -1891.950930
53445    gdb_53446                   CC#CC1CCCOC1       4.24195    0.784420    0.696470   1.4051   88.34 -0.2356  0.0600  0.2956  1670.6795  0.183273 -387.081786 -387.072345 -387.071401 -387.117926  34.346 -2032.975420 -2045.715736 -2057.570636 -1893.027736
53446    gdb_53447                   CC#CC1CCOCC1       4.38327    0.767620    0.686020   1.3323   88.26 -0.2409  0.0617  0.3026  1685.4175  0.183199 -387.081197 -387.071762 -387.070818 -387.117166  34.347 -2032.605817 -2045.349898 -2057.204798 -1892.550829
53447    gdb_53448                   CC#CC1CCOCO1       4.64833    0.796920    0.712230   1.9981   81.30 -0.2459  0.0408  0.2867  1607.8577  0.159280 -423.002608 -422.993501 -422.992557 -423.038398  32.629 -1846.957280 -1858.129450 -1868.798358 -1719.904905
53448    gdb_53449                   CC#CC1COCCN1       4.32020    0.802550    0.713050   1.4482   85.21 -0.2110  0.0488  0.2598  1624.8936  0.171882 -403.116871 -403.107586 -403.106642 -403.152337  33.729 -1906.387402 -1918.336429 -1929.598333 -1772.394150
53449    gdb_53450                   CC#CC1COCCO1       4.47912    0.811760    0.720620   0.6179   81.96 -0.2319  0.0385  0.2705  1596.8819  0.159002 -422.995278 -422.986096 -422.985152 -423.031338  32.838 -1842.357639 -1853.482746 -1864.151654 -1715.474692
53450    gdb_53451                   CC#CC1COCOC1       4.46195    0.797550    0.710620   2.1329   80.79 -0.2430  0.0505  0.2935  1602.3210  0.159726 -423.004568 -422.995444 -422.994500 -423.041855  32.514 -1848.187197 -1859.348700 -1870.017608 -1722.074204
53451    gdb_53452                   CC#CC1OCCCO1       4.55279    0.827930    0.732360   1.0956   81.75 -0.2541  0.0441  0.2983  1588.4526  0.159000 -423.000906 -422.991800 -422.990856 -423.036527  32.731 -1845.889260 -1857.062057 -1867.730965 -1718.730836
53452    gdb_53453                   CC#CCC#CC#CC       4.61076    0.453390    0.415990   0.4077  104.86 -0.2280 -0.0029  0.2251  2593.8216  0.132279 -347.490654 -347.479466 -347.478522 -347.535399  36.268 -1799.395863 -1807.486336 -1816.969252 -1691.845840
53453    gdb_53454                 CC#CCC#CC(=O)C       4.07814    0.546910    0.486580   3.2438   88.35 -0.2531 -0.0465  0.2066  2219.8850  0.131508 -384.656768 -384.645717 -384.644773 -384.697053  35.909 -1766.958040 -1775.133855 -1784.616771 -1656.353304
53454    gdb_53455                 CC#CCC#CC(=O)N       4.06783    0.554680    0.491130   3.6163   84.14 -0.2498 -0.0177  0.2321  2158.7026  0.121029 -400.726850 -400.715773 -400.714829 -400.767637  35.739 -1662.330954 -1669.601274 -1678.491194 -1558.418602
53455    gdb_53456                  CC#CCC#CC(C)C       3.71558    0.535360    0.484280   0.2513   96.72 -0.2379  0.0482  0.2860  2342.2635  0.178929 -349.913606 -349.901891 -349.900947 -349.954394  39.625 -2064.116809 -2075.430797 -2087.285697 -1927.341810
53456    gdb_53457                  CC#CCC#CC(C)O       3.83157    0.533110    0.481910   1.6096   89.48 -0.2452  0.0367  0.2819  2293.0433  0.155310 -385.835842 -385.824371 -385.823427 -385.875799  38.462 -1878.985967 -1888.675333 -1899.344241 -1754.804446
53457    gdb_53458                  CC#CCC#CC1CC1       3.76872    0.560320    0.505770   0.4117   94.43 -0.2301  0.0457  0.2758  2203.1502  0.156995 -348.690268 -348.679731 -348.678786 -348.730006  35.813 -1924.312824 -1934.588912 -1945.257192 -1800.249902
53458    gdb_53459                  CC#CCC#CC1CN1       3.54082    0.576840    0.515740   2.0111   90.48 -0.2314  0.0347  0.2661  2131.8588  0.145907 -364.729119 -364.718755 -364.717811 -364.768307  34.786 -1800.088005 -1809.583471 -1819.659383 -1682.057327
53459    gdb_53460                  CC#CCC#CC1CO1       3.91649    0.552370    0.499720   2.2003   86.75 -0.2480  0.0223  0.2704  2163.7477  0.132889 -384.607785 -384.597494 -384.596550 -384.647394  34.059 -1736.220767 -1744.873488 -1754.356404 -1625.191834
53460    gdb_53461                   CC#CCC#CCC#C       4.83483    0.485400    0.469430   0.8031   90.89 -0.2443  0.0368  0.2811  2331.2751  0.131766 -347.463645 -347.452713 -347.451769 -347.503934  36.486 -1782.447472 -1790.698588 -1800.181504 -1672.101269
53461    gdb_53462                   CC#CCC#CCC#N       5.01855    0.482660    0.465710   4.2635   85.92 -0.2551  0.0170  0.2721  2301.9751  0.121489 -363.570829 -363.560271 -363.559327 -363.610987  34.391 -1701.102225 -1708.698849 -1717.588769 -1597.051193
53462    gdb_53463                   CC#CCC#CCC=O       4.31662    0.474640    0.448380   2.8786   86.72 -0.2456 -0.0282  0.2174  2388.9844  0.131521 -384.645783 -384.634789 -384.633845 -384.687746  35.389 -1760.064854 -1768.276436 -1777.759352 -1650.513077
53463    gdb_53464                 CC#CCC(=O)C#CC       7.35822    0.537510    0.505610   3.1549   90.34 -0.2442 -0.0467  0.1976  2168.3962  0.131130 -384.660397 -384.649114 -384.648170 -384.701795  36.084 -1769.235270 -1777.265503 -1786.748419 -1659.328951
53464    gdb_53465               CC#CCC(=O)C(=O)C       4.86427    0.683870    0.606220   0.4438   79.05 -0.2374 -0.0849  0.1525  1815.0541  0.130668 -421.836850 -421.825920 -421.824976 -421.875904  35.761 -1743.285263 -1751.536379 -1761.019295 -1631.652039
53465    gdb_53466               CC#CCC(=O)C(=N)N       4.91436    0.696480    0.614990   1.8558   80.39 -0.2404 -0.0537  0.1866  1780.5313  0.133145 -418.011122 -418.000569 -417.999625 -418.049172  35.982 -1691.767402 -1700.254461 -1709.737377 -1579.143969
53466    gdb_53467               CC#CCC(=O)C(=O)N       5.00180    0.690680    0.611400   1.3902   75.28 -0.2386 -0.0650  0.1736  1766.2519  0.120975 -437.913037 -437.902611 -437.901667 -437.951047  34.986 -1642.489120 -1650.167320 -1659.057240 -1536.578151
53467    gdb_53468                CC#CCC(=O)C(C)C       2.58739    0.879450    0.741600   2.8570   87.53 -0.2327 -0.0139  0.2188  1636.0351  0.178386 -387.096131 -387.084596 -387.083652 -387.135491  39.203 -2041.977037 -2053.403348 -2065.258248 -1904.049931
53468    gdb_53469                CC#CCC(=O)C(C)O       2.60823    0.871290    0.746860   3.2707   80.39 -0.2495 -0.0283  0.2212  1589.0547  0.155169 -423.024781 -423.013873 -423.012928 -423.062628  37.502 -1860.871037 -1870.913063 -1881.581344 -1735.109448
53469    gdb_53470                CC#CCC(=O)N(C)C       4.54736    0.691460    0.609300   3.1862   87.09 -0.2343  0.0331  0.2674  1867.2698  0.167462 -403.152049 -403.140493 -403.139549 -403.191456  38.122 -1928.461914 -1938.985867 -1950.247771 -1796.941675
53470    gdb_53471                CC#CCC(=O)C1CC1       6.04324    0.637050    0.607880   2.2735   86.76 -0.2375 -0.0099  0.2276  1880.1352  0.156504 -385.876628 -385.866334 -385.865389 -385.914815  35.247 -1904.579549 -1915.007493 -1925.675774 -1779.287337
53471    gdb_53472                CC#CCC(=O)C1CN1       2.79578    0.899310    0.730390   2.8081   81.61 -0.2460 -0.0278  0.2181  1567.2436  0.145690 -401.917329 -401.907293 -401.906349 -401.955086  34.053 -1781.515621 -1791.216283 -1801.292195 -1662.330954
53472    gdb_53473                CC#CCC(=O)C1CO1       2.57803    0.969710    0.804050   1.7736   78.09 -0.2381 -0.0318  0.2063  1474.4766  0.132536 -421.789839 -421.779832 -421.778888 -421.827782  33.546 -1713.785437 -1722.615744 -1732.098660 -1601.455051
53473    gdb_53474                CC#CCC(=O)N1CC1       2.61902    0.967750    0.813350   3.3625   81.65 -0.2380  0.0027  0.2407  1478.2696  0.145520 -401.922479 -401.912464 -401.911520 -401.959324  34.052 -1784.747293 -1794.461132 -1804.537044 -1664.990337
53474    gdb_53475                 CC#CCC(=O)CC#C       6.46521    0.597360    0.553790   2.4367   84.55 -0.2429 -0.0175  0.2255  1956.4341  0.130650 -384.647368 -384.636534 -384.635590 -384.686102  36.255 -1761.059455 -1769.371440 -1778.854356 -1649.481453
53475    gdb_53476                 CC#CCC(=O)CC#N       6.51039    0.597150    0.553480   5.5527   79.43 -0.2588 -0.0369  0.2219  1922.8639  0.120355 -400.753741 -400.743269 -400.742324 -400.792403  34.181 -1679.205299 -1686.855261 -1695.744554 -1573.959489
53476    gdb_53477                 CC#CCC(=N)NC=O       6.06903    0.620830    0.567160   4.2901   80.38 -0.2480 -0.0214  0.2266  1895.0593  0.134056 -418.014230 -418.003988 -418.003043 -418.051766  34.320 -1693.717700 -1702.399914 -1711.882203 -1580.771727
53477    gdb_53478                 CC#CCC(=O)CC=O       2.59068    0.758770    0.627950   3.2283   79.15 -0.2456 -0.0368  0.2088  1760.4183  0.131041 -421.828657 -421.817929 -421.816985 -421.868674  34.850 -1738.144082 -1746.521954 -1756.004870 -1627.115149
53478    gdb_53479                 CC#CCC(=O)NC=N       6.06333    0.623990    0.569750   4.6586   81.95 -0.2392 -0.0125  0.2268  1907.3780  0.133403 -418.008420 -417.997812 -417.996868 -418.047526  34.868 -1690.071872 -1698.524418 -1708.007334 -1578.111089
53479    gdb_53480                 CC#CCC(=O)NC=O       6.11733    0.622280    0.568800   5.2949   77.10 -0.2487 -0.0304  0.2183  1880.1571  0.121000 -437.908429 -437.898056 -437.897112 -437.946944  33.796 -1639.597558 -1647.309016 -1656.198936 -1534.003481
53480    gdb_53481                 CC#CCC(=O)OC=N       8.16661    0.580820    0.545890   1.3659   77.67 -0.2569 -0.0241  0.2327  1964.1914  0.120932 -437.893923 -437.883638 -437.882694 -437.932034  33.555 -1630.494913 -1638.261592 -1647.151512 -1524.647322
53481    gdb_53482                 CC#CCC(C#C)C#C       3.06578    0.816610    0.668540   0.8168   88.95 -0.2473  0.0281  0.2754  1665.6193  0.131223 -347.457743 -347.447025 -347.446081 -347.495732  37.077 -1778.743914 -1787.129317 -1796.612233 -1666.954441
53482    gdb_53483                 CC#CCC(C#C)C#N       3.19183    0.819850    0.675710   3.5898   84.19 -0.2606  0.0081  0.2688  1630.7849  0.120990 -363.564427 -363.554111 -363.553167 -363.601589  34.955 -1697.084913 -1704.833394 -1713.723314 -1591.153864
53483    gdb_53484                 CC#CCC(C#N)C#N       3.17689    0.822780    0.677280   4.7902   78.94 -0.2743 -0.0146  0.2597  1600.2144  0.110489 -379.667277 -379.657271 -379.656327 -379.704650  33.017 -1613.020042 -1620.073871 -1628.370795 -1513.598771
53484    gdb_53485                CC#CCC(C)(C)C#C       3.81228    0.751780    0.733020   0.9158   94.16 -0.2443  0.0438  0.2882  1668.4500  0.177889 -349.909348 -349.897893 -349.896949 -349.947759  40.723 -2061.444876 -2072.922016 -2084.776916 -1923.178288
53485    gdb_53486                CC#CCC(C)(C)C#N       3.82252    0.753430    0.735530   4.4938   88.45 -0.2594  0.0278  0.2872  1637.1500  0.167654 -366.018219 -366.007098 -366.006154 -366.056879  38.645 -1981.158237 -1991.955784 -2003.217688 -1849.425273
53486    gdb_53487                CC#CCC(C)(N)C#N       3.93584    0.752760    0.733010   3.3473   85.35 -0.2522  0.0263  0.2784  1623.2379  0.156645 -382.061152 -382.050151 -382.049207 -382.098509  38.265 -1859.494910 -1869.478578 -1880.147486 -1733.321675
53487    gdb_53488                CC#CCC(C)(O)C#C       3.98928    0.759000    0.735370   1.0429   87.14 -0.2439  0.0336  0.2774  1627.5940  0.154067 -385.833660 -385.822433 -385.821488 -385.871066  39.576 -1877.616742 -1887.459221 -1898.127501 -1751.834446
53488    gdb_53489                CC#CCC(C)(O)C#N       4.00160    0.760070    0.736890   3.9118   81.63 -0.2604  0.0152  0.2756  1598.0677  0.143668 -401.940640 -401.929743 -401.928799 -401.977823  37.579 -1796.143484 -1805.303860 -1815.379772 -1676.598626
53489    gdb_53490                CC#CCC(C)(C)C=O       3.26980    0.786500    0.740800   2.7382   87.85 -0.2432 -0.0210  0.2222  1643.9956  0.177865 -387.089513 -387.078107 -387.077163 -387.127553  39.484 -2037.824182 -2049.331442 -2061.186342 -1899.068765
53490    gdb_53491                CC#CCC(C)(O)C=O       3.59516    0.787720    0.754060   3.2304   80.98 -0.2505 -0.0287  0.2218  1587.0011  0.153943 -423.017223 -423.005944 -423.005000 -423.056191  38.379 -1856.128324 -1865.937545 -1876.606453 -1731.070173
53491    gdb_53492                  CC#CCC(C)C#CC       5.46725    0.537140    0.503120   0.0440   98.42 -0.2366  0.0511  0.2877  2238.9940  0.178683 -349.919397 -349.907479 -349.906535 -349.959491  39.785 -2067.750714 -2078.937317 -2090.792217 -1930.540224
53492    gdb_53493                  CC#CCC(O)C#CC       5.97762    0.538130    0.506450   1.6948   91.22 -0.2380  0.0363  0.2743  2196.1323  0.154887 -385.840625 -385.828860 -385.827916 -385.881308  38.631 -1881.987342 -1891.492221 -1902.161129 -1758.261393
53493    gdb_53494                CC#CCC(C)C(C)=O       4.05351    0.656720    0.621380   2.7209   88.55 -0.2361 -0.0121  0.2240  1884.8309  0.178260 -387.098552 -387.086974 -387.086030 -387.137456  39.253 -2043.496236 -2054.895565 -2066.750465 -1905.282986
53494    gdb_53495                CC#CCC(C)C(N)=O       4.17111    0.652440    0.635200   3.5269   85.00 -0.2369  0.0302  0.2671  1837.5319  0.167869 -403.170808 -403.159210 -403.158266 -403.210580  38.952 -1940.233355 -1950.730953 -1961.992857 -1808.942157
53495    gdb_53496        CC#CCC([NH3+])C([O-])=O       4.33827    0.689440    0.628560   5.5392   77.28 -0.2523  0.0143  0.2666  1759.5148  0.146368 -439.098900 -439.088602 -439.087658 -439.136190  35.359 -1758.777205 -1768.312832 -1778.388744 -1639.043468
53496    gdb_53497                CC#CCC(O)C(C)=O       2.87373    0.861670    0.700640   3.3205   80.99 -0.2517 -0.0257  0.2260  1616.8292  0.155198 -423.027376 -423.016432 -423.015487 -423.065590  37.335 -1862.499423 -1872.518859 -1883.187139 -1736.968130
53497    gdb_53498                CC#CCC(O)C(N)=O       3.05500    0.875160    0.710670   4.5465   77.21 -0.2559  0.0177  0.2736  1572.6684  0.145549 -439.102444 -439.092094 -439.091150 -439.139140  36.424 -1761.001097 -1770.504093 -1780.580005 -1640.894619
53498    gdb_53499                CC#CCN(C)C(=O)C       3.26479    0.758080    0.696940   3.6110   86.18 -0.2362  0.0310  0.2672  1721.9784  0.167746 -403.156180 -403.144848 -403.143904 -403.195160  37.954 -1931.054153 -1941.718669 -1952.980573 -1799.265968
53499    gdb_53500                CC#CCN(C)C(=O)N       3.44413    0.758270    0.690570   3.6568   82.20 -0.2333  0.0466  0.2800  1692.5604  0.157497 -419.218501 -419.207538 -419.206593 -419.256682  37.327 -1821.556971 -1831.563857 -1842.232137 -1695.644780
53500    gdb_53501                 CC#CCC(C)C(C)C       3.53206    0.660190    0.589760   0.0947   98.88 -0.2392  0.0619  0.3011  2015.3875  0.225770 -352.348563 -352.336495 -352.335551 -352.387421  42.745 -2336.371002 -2351.017689 -2365.244573 -2171.642987
53501    gdb_53502                 CC#CCC(C)C(C)O       4.02237    0.632490    0.607050   1.5416   91.32 -0.2377  0.0606  0.2983  1959.8508  0.202125 -388.277300 -388.265433 -388.264488 -388.315917  41.626 -2155.319595 -2168.314679 -2181.354943 -2003.555288
53502    gdb_53503                 CC#CCC(O)C(C)C       4.00973    0.640710    0.614240   1.2540   91.55 -0.2392  0.0541  0.2933  1961.4016  0.201872 -388.275537 -388.263532 -388.262587 -388.314498  41.761 -2154.213297 -2167.121784 -2180.162049 -2002.664853
53503    gdb_53504                 CC#CCC(O)C(C)O       4.30022    0.667340    0.642640   2.5434   84.53 -0.2491  0.0459  0.2950  1839.5940  0.179302 -424.209731 -424.198520 -424.197576 -424.247285  39.646 -1976.586207 -1988.215203 -2000.070103 -1837.269796
53504    gdb_53505                 CC#CCC(C)C1CC1       4.06341    0.649350    0.603660   0.0922   95.39 -0.2388  0.0635  0.3023  1950.3485  0.203602 -351.128535 -351.117552 -351.116608 -351.166161  39.070 -2198.644071 -2212.194501 -2225.235393 -2046.513927
53505    gdb_53506                 CC#CCC(C)C1CO1       5.31715    0.635940    0.603140   1.8019   88.09 -0.2432  0.0595  0.3027  1892.3708  0.179951 -387.049518 -387.038840 -387.037896 -387.087708  37.130 -2012.726960 -2024.691046 -2036.545947 -1874.065669
53506    gdb_53507                 CC#CCC(C)N1CC1       2.59956    0.939150    0.725380   1.0959   91.38 -0.2284  0.0609  0.2892  1632.8817  0.191671 -367.163562 -367.152740 -367.151796 -367.201975  38.122 -2072.019658 -2084.781936 -2097.229832 -1926.760737
53507    gdb_53508                 CC#CCC(O)C1CC1       4.43707    0.646440    0.605520   1.3055   88.41 -0.2371  0.0576  0.2947  1914.3061  0.179791 -387.051839 -387.040950 -387.040006 -387.089685  38.006 -2014.183408 -2026.015090 -2037.869990 -1875.306254
53508    gdb_53509                 CC#CCC(O)C1CN1       5.48485    0.665520    0.633370   3.0445   84.73 -0.2374  0.0442  0.2816  1808.2464  0.169572 -403.097380 -403.087065 -403.086121 -403.134182  36.314 -1894.156624 -1905.459316 -1916.721220 -1761.001725
53509    gdb_53510                 CC#CCC(O)C1CO1       5.77094    0.642590    0.614620   1.3961   81.06 -0.2395  0.0592  0.2987  1838.0189  0.156514 -422.976982 -422.966686 -422.965742 -423.014906  35.596 -1830.876734 -1841.302796 -1851.971704 -1705.163464
53510    gdb_53511                  CC#CCC(C)CC#C       4.95687    0.581480    0.555920   0.7578   94.35 -0.2441  0.0421  0.2862  2033.2901  0.178530 -349.908720 -349.897340 -349.896396 -349.947278  39.683 -2061.050800 -2072.575003 -2084.429903 -1922.876456
53511    gdb_53512                  CC#CCC(C)CC#N       5.02381    0.581190    0.555300   4.1487   89.07 -0.2543  0.0247  0.2790  1998.8944  0.168383 -366.017455 -366.006467 -366.005523 -366.055683  37.531 -1980.678820 -1991.559826 -2002.821730 -1848.674772
53512    gdb_53513                  CC#CCC(O)CC#C       5.35676    0.588320    0.558960   1.5937   87.50 -0.2420  0.0367  0.2787  1989.1204  0.154706 -385.830731 -385.819500 -385.818555 -385.868805  38.618 -1875.778768 -1885.618737 -1896.287017 -1750.415648
53513    gdb_53514                  CC#CCC(O)CC#N       5.45913    0.587730    0.558020   5.0495   82.33 -0.2558  0.0192  0.2750  1955.6086  0.144542 -401.938926 -401.928081 -401.927137 -401.977036  36.460 -1795.067933 -1804.260940 -1814.336852 -1676.104777
53514    gdb_53515                  CC#CCN(C)CC#N       5.09041    0.605200    0.582420   4.4142   86.50 -0.2389  0.0122  0.2510  1917.5139  0.156601 -382.040439 -382.029665 -382.028721 -382.078154  36.464 -1846.497316 -1856.623428 -1867.292336 -1720.548729
53515    gdb_53516                  CC#CCC(C)CC=O       5.45942    0.547630    0.524430   2.9316   89.33 -0.2460 -0.0222  0.2237  2107.5104  0.178355 -387.085956 -387.074539 -387.073595 -387.125205  38.481 -2035.592133 -2047.092490 -2058.947390 -1897.595374
53516    gdb_53517                  CC#CCC(C)NC=O       2.66796    0.812750    0.653570   3.8838   85.47 -0.2462  0.0296  0.2758  1737.9429  0.168520 -403.160538 -403.149568 -403.148624 -403.198464  37.562 -1933.788838 -1944.680511 -1955.942415 -1801.339258
53517    gdb_53518                  CC#CCC(C)OC=N       1.92407    1.064280    0.717560   3.4941   86.01 -0.2443  0.0314  0.2756  1613.1193  0.167592 -403.130718 -403.119581 -403.118637 -403.169986  37.639 -1915.076519 -1925.863399 -1937.125303 -1783.469057
53518    gdb_53519                  CC#CCC(C)OC=O       1.93100    1.083970    0.726140   3.9146   81.33 -0.2553  0.0145  0.2698  1575.6361  0.155462 -423.035023 -423.024146 -423.023201 -423.072905  36.606 -1867.297984 -1877.359463 -1888.027744 -1741.558358
53519    gdb_53520                  CC#CCC(O)CC=O       5.38640    0.547880    0.530650   3.4587   82.36 -0.2424 -0.0223  0.2201  2074.2589  0.154647 -423.009331 -422.998097 -422.997153 -423.048177  37.435 -1851.176023 -1861.013481 -1871.682389 -1726.041316
53520    gdb_53521                  CC#CCN(C)CC=O       5.57503    0.561360    0.545350   3.1856   86.40 -0.2289 -0.0262  0.2027  2040.1344  0.166658 -403.112966 -403.101811 -403.100867 -403.151649  37.437 -1903.936980 -1914.712564 -1925.974468 -1771.962424
53521    gdb_53522                 CC#CCC(C=O)C#C       3.11303    0.822750    0.673490   2.1664   84.92 -0.2477 -0.0318  0.2160  1643.3037  0.131139 -384.639615 -384.628876 -384.627932 -384.677758  35.975 -1756.194378 -1764.565976 -1774.048892 -1644.245517
53522    gdb_53523                 CC#CCC(C=O)C#N       2.66622    0.852500    0.671330   2.7426   78.45 -0.2596 -0.0551  0.2046  1629.7505  0.120819 -400.746015 -400.735707 -400.734763 -400.783769  33.833 -1674.357164 -1682.110038 -1690.999958 -1568.541577
53523    gdb_53524                 CC#CCC(C=O)C=O       2.64032    0.825770    0.649650   2.4961   78.96 -0.2549 -0.0522  0.2027  1681.2072  0.131085 -421.819906 -421.809276 -421.808332 -421.858413  34.714 -1732.652750 -1741.092119 -1750.575035 -1620.676279
53524    gdb_53525                 CC#CCN(C=N)C=O       2.92605    0.796760    0.724020   5.6346   81.14 -0.2420 -0.0192  0.2228  1620.1807  0.133506 -417.994268 -417.983874 -417.982930 -418.032330  34.209 -1681.191365 -1689.778198 -1699.261114 -1568.575462
53525    gdb_53526                 CC#CCN(C=O)C=O       2.86614    0.795700    0.738760   5.9435   76.09 -0.2527 -0.0382  0.2145  1592.0949  0.120938 -437.894031 -437.883760 -437.882816 -437.932649  33.338 -1630.562684 -1638.338148 -1647.228068 -1525.033240
53526    gdb_53527                 CC#CCC1(C)CC1C       3.30075    0.766360    0.713260   0.0638   95.34 -0.2397  0.0633  0.3030  1744.8248  0.202882 -351.130916 -351.119708 -351.118764 -351.168520  40.043 -2200.138170 -2213.547410 -2226.588302 -2047.994221
53527    gdb_53528                 CC#CCC1(C)CC1O       3.25599    0.784610    0.727200   1.4142   87.74 -0.2369  0.0653  0.3022  1667.7950  0.179275 -387.054718 -387.043825 -387.042881 -387.091944  38.791 -2015.990007 -2027.819179 -2039.674079 -1876.723797
53528    gdb_53529                 CC#CCC1(C)CN1C       2.73025    0.923970    0.813340   1.0910   91.40 -0.2203  0.0562  0.2765  1555.3449  0.190954 -367.164869 -367.153821 -367.152876 -367.202399  39.148 -2072.839812 -2085.460273 -2097.907542 -1927.026801
53529    gdb_53530                 CC#CCC1(C)NC1C       3.47966    0.765700    0.710700   1.3845   92.04 -0.2336  0.0635  0.2972  1726.8157  0.191469 -367.176102 -367.164996 -367.164051 -367.213731  39.260 -2079.888621 -2092.472686 -2104.919955 -1934.137733
53530    gdb_53531                 CC#CCC1(C)OC1C       3.46359    0.777610    0.718660   1.5816   88.34 -0.2425  0.0585  0.3010  1697.1962  0.178491 -387.061217 -387.050106 -387.049161 -387.100513  38.662 -2020.068188 -2031.760563 -2043.614835 -1882.100921
53531    gdb_53532                 CC#CCC1(O)CC1C       3.72211    0.763750    0.719140   1.5059   88.27 -0.2409  0.0523  0.2932  1694.7436  0.179354 -387.057951 -387.047168 -387.046224 -387.094651  38.710 -2018.018743 -2029.916941 -2041.771841 -1878.422464
53532    gdb_53533                 CC#CCC1(O)CC1O       3.70580    0.776940    0.729090   1.9808   80.80 -0.2401  0.0535  0.2936  1622.9189  0.155703 -422.980649 -422.970144 -422.969200 -423.017319  37.485 -1833.177810 -1843.472722 -1854.141630 -1706.677643
53533    gdb_53534                 CC#CCC1(CCC1)C       3.29457    0.819670    0.778300   0.2251   94.43 -0.2409  0.0573  0.2982  1635.4198  0.203950 -351.132246 -351.121668 -351.120724 -351.169018  38.406 -2200.972757 -2214.777328 -2227.818220 -2048.306720
53534    gdb_53535                 CC#CCC1(C)CCO1       3.61435    0.811280    0.789320   1.3585   87.58 -0.2330  0.0544  0.2875  1595.1048  0.179867 -387.058245 -387.047754 -387.046810 -387.095599  36.848 -2018.203231 -2030.284662 -2042.139562 -1879.017342
53535    gdb_53536                 CC#CCC1(COC1)C       3.43960    0.808520    0.772170   2.0243   86.90 -0.2421  0.0502  0.2923  1599.7700  0.180215 -387.051247 -387.040790 -387.039846 -387.088641  36.552 -2013.811923 -2025.914689 -2037.769589 -1874.651135
53536    gdb_53537                 CC#CCC1(CCC1)O       3.60839    0.820420    0.790760   1.6594   87.49 -0.2440  0.0472  0.2913  1581.4949  0.180508 -387.063530 -387.053333 -387.052389 -387.099935  37.046 -2021.519616 -2033.785534 -2045.640434 -1881.738221
53537    gdb_53538                 CC#CCC1(COC1)O       3.79250    0.807930    0.783140   2.8882   80.08 -0.2451  0.0391  0.2842  1547.4864  0.156752 -422.980399 -422.970385 -422.969441 -423.016937  35.195 -1833.020932 -1843.623952 -1854.292860 -1706.437934
53538    gdb_53539                CC#CCC1(CC1)C#C       2.59774    0.943870    0.793290   0.6477   90.05 -0.2412  0.0487  0.2898  1532.6370  0.155957 -348.686385 -348.676037 -348.675092 -348.723599  36.847 -1921.876207 -1932.270893 -1942.939174 -1796.229452
53539    gdb_53540                CC#CCC1(CC1)C#N       2.65799    0.945720    0.800200   3.9462   84.86 -0.2543  0.0321  0.2864  1502.6675  0.145899 -364.794609 -364.784673 -364.783729 -364.831269  34.608 -1841.183570 -1850.947610 -1861.023522 -1721.566549
53540    gdb_53541                CC#CCC1(CN1)C#C       2.59219    0.956850    0.802390   1.7070   86.55 -0.2458  0.0372  0.2830  1502.2251  0.144665 -364.723862 -364.713697 -364.712753 -364.760982  35.825 -1796.789190 -1806.409531 -1816.485443 -1677.460824
53541    gdb_53542                CC#CCC1(CN1)C#N       2.64516    0.959500    0.810060   4.7034   81.44 -0.2609  0.0189  0.2798  1471.7727  0.134515 -380.830507 -380.820745 -380.819801 -380.867013  33.679 -1715.105716 -1724.089763 -1733.572679 -1601.769433
53542    gdb_53543                CC#CCC1(CO1)C#C       2.65426    0.967170    0.806170   1.4973   82.71 -0.2462  0.0238  0.2700  1477.2539  0.131796 -384.605951 -384.595876 -384.594932 -384.642645  35.131 -1735.069915 -1743.858179 -1753.341095 -1622.211794
53543    gdb_53544                CC#CCC1(CO1)C#N       2.71483    0.971940    0.815690   3.4443   77.88 -0.2588  0.0024  0.2612  1444.8871  0.121422 -400.710787 -400.701019 -400.700075 -400.748233  33.084 -1652.251277 -1660.343006 -1669.232926 -1546.242417
53544    gdb_53545                CC#CCC1(CC1)C=O       2.58669    0.958050    0.811950   2.8132   85.08 -0.2406 -0.0153  0.2254  1503.8770  0.156298 -385.869650 -385.859463 -385.858519 -385.906817  35.431 -1900.200791 -1910.695879 -1921.364787 -1774.268520
53545    gdb_53546                CC#CCC1(CN1)C=O       2.54925    0.963530    0.812140   2.8560   81.28 -0.2454 -0.0246  0.2209  1485.2118  0.144910 -401.908189 -401.898089 -401.897145 -401.945979  34.575 -1775.780189 -1785.440690 -1795.516602 -1656.616230
53546    gdb_53547                CC#CCC1(CO1)C=O       2.63010    0.974840    0.825350   1.8157   77.76 -0.2467 -0.0369  0.2098  1453.2179  0.131990 -421.787986 -421.777992 -421.777047 -421.825016  33.911 -1712.622663 -1721.461127 -1730.943416 -1599.719361
53547    gdb_53548               CC#CCC12CC(C1)C2       4.05085    0.830550    0.782550   0.2327   91.65 -0.2407  0.0618  0.3025  1567.7898  0.182232 -349.887599 -349.878333 -349.877389 -349.923908  34.005 -2047.797183 -2060.647940 -2072.502840 -1908.211571
53548    gdb_53549               CC#CCC12CC(C1)O2       4.26057    0.819310    0.778550   2.1347   83.83 -0.2342  0.0531  0.2873  1537.2320  0.157450 -385.801557 -385.792354 -385.791410 -385.838303  33.114 -1857.471821 -1868.584378 -1879.253286 -1731.275368
53549    gdb_53550               CC#CCC12CN(C1)C2       4.13793    0.827040    0.776830   1.8976   87.74 -0.2225  0.0549  0.2775  1552.3542  0.170728 -365.910883 -365.901719 -365.900775 -365.947450  33.153 -1913.803931 -1925.829514 -1937.091418 -1780.757590
53550    gdb_53551                 CC#CCC12CC1CC2       4.14250    0.771610    0.742130   0.1464   91.53 -0.2366  0.0595  0.2961  1649.0225  0.181628 -349.906787 -349.897118 -349.896174 -349.943177  35.027 -2059.837826 -2072.435696 -2084.290596 -1920.303042
53551    gdb_53552                 CC#CCC12CC1CO2       4.45484    0.821030    0.760420   1.9296   83.51 -0.2306  0.0548  0.2854  1551.0438  0.157512 -385.824302 -385.814911 -385.813967 -385.860647  33.519 -1871.744513 -1882.739098 -1893.408006 -1745.296429
53552    gdb_53553                 CC#CCC12CC1OC2       4.27874    0.765390    0.737270   1.9004   83.80 -0.2298  0.0518  0.2817  1609.5108  0.157470 -385.819590 -385.810144 -385.809200 -385.856235  33.502 -1868.787690 -1879.747763 -1890.416671 -1742.527860
53553    gdb_53554                 CC#CCC12CCC1N2       4.19407    0.785990    0.750400   1.4769   87.87 -0.2383  0.0587  0.2970  1613.4489  0.170321 -365.951153 -365.941625 -365.940681 -365.987983  34.134 -1939.073719 -1950.870888 -1962.132792 -1806.192413
53554    gdb_53555                 CC#CCC12CCC1O2       4.27976    0.790350    0.756000   1.6845   84.21 -0.2444  0.0543  0.2987  1590.8227  0.157229 -385.831869 -385.822376 -385.821432 -385.868756  33.684 -1876.492873 -1887.423453 -1898.092361 -1750.384900
53555    gdb_53556                  CC#CCC1=CCCC1       3.67767    0.753440    0.689570   0.2603   93.81 -0.2291  0.0290  0.2581  1736.1945  0.182182 -349.953360 -349.943444 -349.942500 -349.990471  35.053 -2089.062802 -2101.505678 -2113.360578 -1949.980452
53556    gdb_53557                  CC#CCC1=CCOC1       3.87923    0.753230    0.691650   1.7468   86.82 -0.2274  0.0181  0.2455  1685.5038  0.157970 -385.869490 -385.859717 -385.858773 -385.906741  33.474 -1900.100390 -1910.855266 -1921.524174 -1774.220829
53557    gdb_53558                  CC#CCC1=NCCO1       4.01636    0.785950    0.726160   1.4841   81.65 -0.2432  0.0242  0.2673  1623.3334  0.147180 -401.945406 -401.935791 -401.934847 -401.983123  32.325 -1799.134191 -1809.099034 -1819.174946 -1679.924424
53558    gdb_53559                 CC#CCC1C(C)C1C       3.34351    0.742260    0.679590   0.1755   94.94 -0.2377  0.0650  0.3027  1795.9267  0.203256 -351.126449 -351.115081 -351.114137 -351.164913  39.739 -2197.335088 -2210.643926 -2223.684818 -2045.730796
53559    gdb_53560                 CC#CCC1C(C)C1O       3.55091    0.819020    0.756820   1.5631   87.61 -0.2452  0.0573  0.3025  1615.1771  0.180207 -387.052545 -387.041817 -387.040873 -387.089470  37.985 -2014.626430 -2026.559141 -2038.414041 -1875.171340
53560    gdb_53561                 CC#CCC1C(C)N1C       3.46132    0.746440    0.683620   1.3291   91.82 -0.2130  0.0592  0.2723  1764.4092  0.191228 -367.158814 -367.147531 -367.146587 -367.197912  38.926 -2069.040245 -2081.513241 -2093.961137 -1924.211168
53561    gdb_53562                 CC#CCC1C(O)C1O       3.75818    0.735450    0.687330   2.1830   80.56 -0.2281  0.0504  0.2785  1695.9660  0.156533 -422.972616 -422.962158 -422.961213 -423.010741  36.575 -1828.137030 -1838.461435 -1849.129716 -1702.549889
53562    gdb_53563                 CC#CCN1C(C)C1C       3.47428    0.779640    0.712470   1.2686   91.88 -0.2141  0.0574  0.2715  1712.2030  0.191058 -367.158870 -367.147645 -367.146701 -367.197082  38.995 -2069.075386 -2081.584777 -2094.032674 -1923.690335
53563    gdb_53564                 CC#CCC1C2CC1C2       4.45152    0.746600    0.716150   0.1427   92.13 -0.2397  0.0646  0.3043  1685.2680  0.182609 -349.880249 -349.871081 -349.870137 -349.916665  33.587 -2043.184992 -2056.097244 -2067.952144 -1903.666523
53564    gdb_53565                 CC#CCC1C2CC1O2       4.54692    0.741810    0.711850   1.9068   84.30 -0.2330  0.0577  0.2907  1649.5995  0.157960 -385.791353 -385.782299 -385.781354 -385.827272  32.611 -1851.068719 -1862.274775 -1872.943055 -1724.353316
53565    gdb_53566                 CC#CCC1C2CN1C2       4.75790    0.740730    0.711840   1.8249   88.58 -0.2283  0.0572  0.2855  1669.8591  0.171008 -365.904782 -365.895720 -365.894776 -365.941098  32.800 -1909.975499 -1922.065087 -1933.326991 -1776.771653
53566    gdb_53567                 CC#CCN1C2CC1C2       4.54731    0.784200    0.753140   1.0336   89.28 -0.2148  0.0554  0.2702  1606.1007  0.170174 -365.904084 -365.895006 -365.894062 -365.940352  33.117 -1909.537497 -1921.617046 -1932.878950 -1776.303531
53567    gdb_53568                 CC#CCC1C2CCC12       4.30122    0.744610    0.722010   0.3398   91.20 -0.2343  0.0672  0.3014  1685.1480  0.182112 -349.901726 -349.892186 -349.891242 -349.938072  34.579 -2056.662003 -2069.340822 -2081.195722 -1917.099608
53568    gdb_53569                 CC#CCC1C2COC12       4.91992    0.715460    0.703820   1.5932   84.37 -0.2345  0.0636  0.2981  1682.3167  0.158088 -385.816966 -385.807690 -385.806746 -385.853187  32.949 -1867.141107 -1878.207856 -1888.876764 -1740.615212
53569    gdb_53570                 CC#CCN1C2CCC12       4.26420    0.805080    0.771010   1.1015   87.96 -0.2310  0.0559  0.2869  1580.2768  0.169994 -365.935224 -365.925829 -365.924885 -365.972165  33.727 -1929.078128 -1940.958756 -1952.220660 -1796.266475
53570    gdb_53571                CC#CCC1CC(=N)O1       4.67930    0.698830    0.634790   2.8545   83.13 -0.2503  0.0276  0.2779  1762.7915  0.146125 -401.929328 -401.919737 -401.918793 -401.965869  33.392 -1789.045102 -1799.025005 -1809.100917 -1669.097384
53571    gdb_53572                CC#CCC1CC(=O)C1       4.88202    0.649750    0.592580   2.9770   85.20 -0.2403 -0.0188  0.2215  1854.3343  0.156384 -385.879893 -385.869885 -385.868941 -385.917658  34.791 -1906.628366 -1917.235778 -1927.904686 -1781.071345
53572    gdb_53573                CC#CCC1CC(=O)N1       4.45820    0.698830    0.630710   4.0027   82.16 -0.2467  0.0361  0.2828  1756.8476  0.146141 -401.953002 -401.943212 -401.942267 -401.990113  33.904 -1803.900750 -1813.755779 -1823.831063 -1684.310712
53573    gdb_53574                CC#CCC1CC(=O)O1       4.70356    0.698360    0.634850   4.0571   78.01 -0.2549  0.0101  0.2650  1737.2295  0.134107 -421.833992 -421.824577 -421.823633 -421.870387  32.380 -1741.491842 -1750.693634 -1760.176550 -1628.190072
53574    gdb_53575                CC#CCN1CC(=O)C1       5.08582    0.676470    0.613220   2.8482   82.52 -0.2325 -0.0241  0.2084  1784.0430  0.144678 -401.908790 -401.899030 -401.898086 -401.945584  33.667 -1776.157322 -1786.031176 -1796.107088 -1656.368364
53575    gdb_53576                 CC#CCC1CC(C)C1       4.47017    0.624680    0.578500   0.2617   95.59 -0.2383  0.0629  0.3012  2019.0245  0.204110 -351.133401 -351.122713 -351.121769 -351.171240  38.092 -2201.697530 -2215.433075 -2228.473967 -2049.701045
53576    gdb_53577                 CC#CCC1CC(C)O1       4.19495    0.678370    0.633130   1.3644   88.70 -0.2337  0.0591  0.2928  1863.9250  0.180146 -387.060014 -387.049544 -387.048600 -387.098041  36.486 -2019.313294 -2031.407903 -2043.262803 -1880.549719
53577    gdb_53578                 CC#CCC1CC(O)C1       4.55820    0.624590    0.577980   1.3482   88.25 -0.2389  0.0593  0.2982  1951.7944  0.180623 -387.057676 -387.047254 -387.046310 -387.095435  36.888 -2017.846178 -2029.970907 -2041.825807 -1878.914431
53578    gdb_53579                 CC#CCN1CC(C1)O       4.12833    0.690640    0.629540   1.6654   85.08 -0.2226  0.0463  0.2689  1808.5965  0.168965 -403.089513 -403.079335 -403.078391 -403.127175  35.618 -1889.220011 -1900.608672 -1911.870576 -1756.604769
53579    gdb_53580                 CC#CCC1CC1(C)C       4.30784    0.636770    0.606910   0.1178   96.18 -0.2372  0.0640  0.3013  1971.6197  0.202774 -351.130950 -351.119717 -351.118773 -351.168926  40.057 -2200.159506 -2213.553058 -2226.593950 -2048.248989
53580    gdb_53581                 CC#CCC1CC1(C)O       4.46808    0.635330    0.606780   1.3128   88.72 -0.2384  0.0599  0.2983  1916.6370  0.178920 -387.055681 -387.044675 -387.043731 -387.094808  38.970 -2016.594298 -2028.352561 -2040.207462 -1878.520983
53581    gdb_53582                 CC#CCC1NC1(C)C       4.44134    0.641830    0.608590   1.4679   92.84 -0.2312  0.0643  0.2955  1947.3166  0.191428 -367.176235 -367.165119 -367.164175 -367.214045  39.253 -2079.972079 -2092.549870 -2104.997766 -1934.334771
53582    gdb_53583                 CC#CCC1OC1(C)C       4.55692    0.648610    0.613830   1.6155   89.09 -0.2418  0.0590  0.3008  1918.1610  0.178393 -387.061330 -387.050195 -387.049251 -387.099665  38.689 -2020.139096 -2031.816411 -2043.671311 -1881.568794
53583    gdb_53584                 CC#CCN1CC1(C)C       3.45615    0.837050    0.782670   1.5784   91.78 -0.2196  0.0478  0.2674  1602.9180  0.190869 -367.164472 -367.153445 -367.152501 -367.201859  39.229 -2072.590691 -2085.224330 -2097.672226 -1926.687946
53584    gdb_53585                  CC#CCC1CC1C#C       4.37317    0.669270    0.617330   0.9273   91.92 -0.2373  0.0435  0.2808  1832.5175  0.156392 -348.687557 -348.677239 -348.676295 -348.725038  36.393 -1922.611647 -1933.025159 -1943.694067 -1797.132438
53585    gdb_53586                  CC#CCC1CC1C#N       4.47652    0.668810    0.618340   4.3959   86.29 -0.2522  0.0246  0.2768  1800.8842  0.146232 -364.795580 -364.785658 -364.784713 -364.832651  34.205 -1841.792881 -1851.565706 -1861.640990 -1722.433766
53586    gdb_53587                  CC#CCC1NC1C#C       4.72215    0.660910    0.611740   1.6686   88.64 -0.2374  0.0338  0.2712  1827.7887  0.144978 -364.726269 -364.716088 -364.715144 -364.764321  35.470 -1798.299604 -1807.909905 -1817.985817 -1679.556076
53587    gdb_53588                  CC#CCC1NC1C#N       4.81997    0.660580    0.613000   4.9146   83.16 -0.2527  0.0124  0.2651  1795.8282  0.134683 -380.832451 -380.822634 -380.821690 -380.869993  33.399 -1716.325594 -1725.275127 -1734.758043 -1603.639410
53588    gdb_53589                  CC#CCC1OC1C#C       4.71871    0.671460    0.625620   1.5898   84.78 -0.2466  0.0167  0.2632  1785.9634  0.132128 -384.607941 -384.597863 -384.596919 -384.645505  34.707 -1736.318658 -1745.105039 -1754.587955 -1624.006470
53589    gdb_53590                  CC#CCC1OC1C#N       4.80342    0.672200    0.627100   3.8936   79.38 -0.2580 -0.0067  0.2513  1753.6673  0.121744 -400.711948 -400.702214 -400.701270 -400.749413  32.685 -1652.979815 -1661.092879 -1669.982799 -1546.982877
53590    gdb_53591                  CC#CCN1CC1C#C       2.27164    1.163800    0.925010   1.4735   85.79 -0.2277  0.0308  0.2585  1346.3851  0.144480 -364.715158 -364.705073 -364.704129 -364.751481  35.476 -1791.327352 -1800.997893 -1811.073805 -1671.498861
53591    gdb_53592                  CC#CCN1CC1C#N       2.27010    1.237260    0.956800   2.7944   80.69 -0.2524  0.0111  0.2634  1286.3948  0.134275 -380.822378 -380.812704 -380.811759 -380.858250  33.340 -1710.004696 -1719.043963 -1728.526251 -1596.270572
53592    gdb_53593                  CC#CCC1CC1C=O       5.60084    0.586190    0.553400   3.5524   87.43 -0.2468 -0.0201  0.2267  1982.1946  0.156564 -385.866124 -385.855849 -385.854905 -385.905381  35.157 -1897.988194 -1908.428061 -1919.096970 -1773.367417
53593    gdb_53594                  CC#CCC1CN1C=O       2.89350    0.845500    0.712440   3.6469   82.32 -0.2467  0.0032  0.2499  1609.6916  0.145366 -401.918400 -401.908405 -401.907461 -401.955675  33.923 -1782.187683 -1791.914073 -1801.989985 -1662.700557
53594    gdb_53595                  CC#CCC1NC1C=O       5.77209    0.591670    0.558410   3.4437   83.82 -0.2494 -0.0301  0.2193  1952.0319  0.145104 -401.906070 -401.895953 -401.895009 -401.943474  34.380 -1774.450497 -1784.100331 -1794.176243 -1655.044320
53595    gdb_53596                  CC#CCC1OC1C=O       5.93119    0.598910    0.567800   2.9130   80.18 -0.2559 -0.0443  0.2116  1913.6469  0.132090 -421.786056 -421.775990 -421.775046 -421.824164  33.675 -1711.411571 -1720.204854 -1729.687770 -1599.184724
53596    gdb_53597                  CC#CCN1CC1C=O       2.29263    1.001100    0.813290   3.4242   82.69 -0.2369 -0.0266  0.2104  1470.0708  0.144695 -401.894642 -401.884637 -401.883692 -401.931281  34.317 -1767.279325 -1776.999439 -1787.074723 -1647.393103
53597    gdb_53598                 CC#CCC1CC2CC12       4.97627    0.718040    0.677100   0.3639   91.20 -0.2352  0.0652  0.3004  1734.6288  0.181882 -349.904062 -349.894480 -349.893536 -349.940971  34.697 -2058.127864 -2070.780328 -2082.635228 -1918.918757
53598    gdb_53599                 CC#CCC1CC2OC12       5.08312    0.729030    0.688190   1.8870   83.76 -0.2379  0.0619  0.2999  1669.1365  0.157595 -385.827423 -385.818041 -385.817097 -385.865317  33.184 -1873.702968 -1884.703201 -1895.372109 -1748.226896
53599    gdb_53600                 CC#CCC1OC2CC12       4.44169    0.763260    0.711450   1.8530   83.59 -0.2353  0.0546  0.2899  1637.8404  0.157721 -385.822342 -385.813060 -385.812115 -385.859017  33.190 -1870.514595 -1881.577579 -1892.245859 -1744.273590
53600    gdb_53601                  CC#CCC1CC=CC1       4.42608    0.749230    0.685790   0.2687   92.41 -0.2321  0.0306  0.2627  1706.6695  0.182363 -349.949440 -349.939768 -349.938824 -349.985735  34.739 -2086.602967 -2099.198955 -2111.053855 -1947.008570
53601    gdb_53602                  CC#CCC1CN=CO1       5.06610    0.747360    0.681280   1.9254   81.05 -0.2426  0.0236  0.2662  1654.5783  0.147300 -401.941894 -401.932516 -401.931572 -401.979301  32.018 -1796.930380 -1807.043942 -1817.119854 -1677.526085
53602    gdb_53603                  CC#CCC1CCC1=O       3.59281    0.813900    0.698380   2.4261   85.30 -0.2309 -0.0178  0.2131  1649.0106  0.156711 -385.878119 -385.868076 -385.867132 -385.915511  34.660 -1905.515165 -1916.100614 -1926.769522 -1779.724083
53603    gdb_53604                  CC#CCC1CNC1=O       3.57259    0.842530    0.709930   3.1973   81.64 -0.2361  0.0352  0.2713  1592.8804  0.146297 -401.947533 -401.937613 -401.936669 -401.984580  33.813 -1800.468903 -1810.242356 -1820.318268 -1680.838705
53604    gdb_53605                  CC#CCC1COC1=N       3.64348    0.826500    0.701650   2.2005   81.66 -0.2435  0.0257  0.2692  1605.4660  0.146371 -401.923113 -401.913449 -401.912505 -401.959811  33.246 -1785.145133 -1795.079228 -1805.155140 -1665.295934
53605    gdb_53606                  CC#CCC1COC1=O       3.65825    0.838400    0.709850   3.7451   76.85 -0.2499  0.0082  0.2582  1573.4978  0.134449 -421.828148 -421.818656 -421.817712 -421.864781  32.186 -1737.824680 -1746.978153 -1756.461069 -1624.672257
53606    gdb_53607                  CC#CCC1NCC1=O       4.47946    0.707990    0.632360   2.7954   82.49 -0.2373 -0.0280  0.2093  1752.2491  0.145529 -401.917201 -401.907337 -401.906393 -401.955143  33.814 -1781.435300 -1791.243893 -1801.319805 -1662.366722
53607    gdb_53608                  CC#CCC1OCC1=O       4.64173    0.713750    0.641830   1.2941   79.06 -0.2450 -0.0367  0.2083  1718.7041  0.132795 -421.796023 -421.786283 -421.785339 -421.833066  32.916 -1717.665953 -1726.663805 -1736.146721 -1604.770809
53608    gdb_53609                  CC#CCN1CCC1=O       3.42020    0.795880    0.729590   3.8721   82.80 -0.2437  0.0307  0.2744  1614.7123  0.146361 -401.946498 -401.936657 -401.935712 -401.983894  33.277 -1799.819431 -1809.642457 -1819.717742 -1680.408234
53609    gdb_53610                   CC#CCC1CCC1C       3.81521    0.722410    0.645540   0.1853   95.09 -0.2387  0.0643  0.3029  1835.4062  0.204322 -351.129916 -351.119270 -351.118326 -351.167388  38.033 -2199.510661 -2213.272561 -2226.313453 -2047.283881
53610    gdb_53611                   CC#CCC1CCC1O       3.90680    0.732050    0.653850   1.4194   87.71 -0.2365  0.0651  0.3016  1765.0255  0.180724 -387.056193 -387.045744 -387.044799 -387.093679  36.867 -2016.915582 -2029.023369 -2040.877641 -1877.812525
53611    gdb_53612                   CC#CCC1COC1C       4.12057    0.715050    0.642280   1.7749   87.73 -0.2386  0.0571  0.2957  1797.3307  0.180431 -387.053747 -387.043220 -387.042275 -387.091906  36.322 -2015.380695 -2027.439536 -2039.293808 -1876.699951
53612    gdb_53613                   CC#CCC1OCC1C       4.09384    0.724790    0.647920   1.6312   88.30 -0.2331  0.0610  0.2941  1798.1849  0.180436 -387.052186 -387.041611 -387.040667 -387.091288  36.296 -2014.401154 -2026.429874 -2038.284774 -1876.312151
53613    gdb_53614                   CC#CCC1OCC1O       4.14812    0.739310    0.659010   2.3146   81.09 -0.2326  0.0563  0.2889  1722.5871  0.156581 -422.976498 -422.966096 -422.965151 -423.014754  35.247 -1830.573020 -1840.932566 -1851.600846 -1705.068082
53614    gdb_53615                  CC#CCC1CCC=C1       4.63418    0.714230    0.642930   0.1803   93.77 -0.2321  0.0286  0.2608  1793.4384  0.182324 -349.949822 -349.940057 -349.939113 -349.986380  34.847 -2086.842675 -2099.380305 -2111.235205 -1947.413313
53615    gdb_53616                  CC#CCC1COC=N1       5.20804    0.719730    0.658330   1.2994   81.60 -0.2384  0.0211  0.2595  1696.9698  0.147386 -401.939130 -401.929735 -401.928790 -401.975980  32.037 -1795.195945 -1805.298840 -1815.374124 -1675.442127
53616    gdb_53617                  CC#CCC1OCC=C1       4.87424    0.746540    0.675430   1.3315   86.88 -0.2262  0.0135  0.2398  1690.7099  0.157827 -385.869204 -385.859573 -385.858629 -385.906183  33.419 -1899.920922 -1910.764905 -1921.433813 -1773.870679
53617    gdb_53618                   CC#CCC1CCCC1       4.15445    0.697380    0.623870   0.1915   94.34 -0.2391  0.0617  0.3009  1870.6519  0.205956 -351.156810 -351.146420 -351.145476 -351.195542  36.496 -2216.386888 -2230.309431 -2243.350323 -2064.950769
53618    gdb_53619                   CC#CCC1CCCO1       4.55428    0.712180    0.647220   1.4445   88.13 -0.2315  0.0632  0.2947  1795.5216  0.181898 -387.078838 -387.068745 -387.067800 -387.117044  34.915 -2031.125524 -2043.456703 -2055.310976 -1892.474273
53619    gdb_53620                   CC#CCC1CCOC1       4.33209    0.705810    0.631860   1.5995   87.32 -0.2393  0.0563  0.2956  1804.9363  0.182083 -387.075503 -387.065326 -387.064382 -387.113923  34.831 -2029.032781 -2041.311250 -2053.166150 -1890.515817
53620    gdb_53621                   CC#CCC1COCO1       4.95036    0.708640    0.650800   1.2332   80.35 -0.2409  0.0572  0.2981  1736.1568  0.158300 -423.000309 -422.990568 -422.989624 -423.037863  33.087 -1845.514637 -1856.288966 -1866.957874 -1719.569188
53621    gdb_53622                   CC#CCC1OCCO1       4.82937    0.724830    0.658670   1.1284   80.82 -0.2392  0.0614  0.3006  1730.6762  0.158129 -423.004534 -422.994682 -422.993738 -423.042345  33.191 -1848.165862 -1858.870538 -1869.539446 -1722.381683
53622    gdb_53623                 CC#CCN=C(C#N)N       3.64087    0.772050    0.699110   5.5422   81.76 -0.2588 -0.0408  0.2180  1607.1448  0.122527 -396.914527 -396.904383 -396.903439 -396.951089  34.621 -1619.224851 -1627.080009 -1635.969929 -1512.301083
53623    gdb_53624                 CC#CCN=C(C=O)N       3.29383    0.788710    0.687630   3.0888   81.32 -0.2466 -0.0615  0.1851  1634.4397  0.133679 -417.997556 -417.987356 -417.986412 -418.034174  35.012 -1683.254614 -1691.963184 -1701.446100 -1569.732589
53624    gdb_53625                  CC#CCN=C1CCO1       4.73202    0.634650    0.627160   2.2381   84.99 -0.2339  0.0252  0.2591  1862.3961  0.146050 -401.914882 -401.905033 -401.904089 -401.953815  33.175 -1779.980107 -1789.798113 -1799.874025 -1661.533390
53625    gdb_53626                   CC#CCN=CNC=O       2.30308    0.830540    0.615030   1.2451   83.19 -0.2462 -0.0184  0.2278  1753.0370  0.133989 -418.011847 -418.001589 -418.000645 -418.050465  34.085 -1692.222346 -1700.894520 -1710.377436 -1579.955338
53626    gdb_53627                   CC#CCN=COC=O       4.94948    0.587960    0.530540   4.4759   78.04 -0.2627 -0.0261  0.2367  1985.8412  0.120795 -437.878744 -437.868457 -437.867513 -437.916765  33.344 -1620.969954 -1628.735378 -1637.625298 -1515.065887
53627    gdb_53628                   CC#CCCC#CC#C      17.33464    0.408720    0.402280   1.3989  102.42 -0.2410 -0.0132  0.2278  2599.0959  0.132265 -347.483246 -347.472524 -347.471580 -347.521625  36.308 -1794.747276 -1803.130169 -1812.613085 -1683.202531
53628    gdb_53629                   CC#CCCC#CC#N      17.39011    0.406830    0.400480   5.6856   94.81 -0.2621 -0.0407  0.2215  2562.6904  0.122158 -363.583821 -363.573509 -363.572565 -363.622101  33.961 -1709.254822 -1717.005814 -1725.895734 -1604.025328
53629    gdb_53630                   CC#CCCC#CC=O      15.42482    0.391390    0.384420   4.1729   91.48 -0.2570 -0.0601  0.1969  2691.2477  0.132121 -384.649171 -384.638203 -384.637259 -384.689230  35.047 -1762.190854 -1770.418752 -1779.901668 -1651.444301
53630    gdb_53631                 CC#CCCC(=O)C#C       4.69065    0.571570    0.514300   2.8899   85.46 -0.2458 -0.0592  0.1866  2068.5923  0.131438 -384.649635 -384.638923 -384.637979 -384.688098  35.787 -1762.482018 -1770.870559 -1780.353475 -1650.733961
53631    gdb_53632                 CC#CCCC(=O)C#N       4.69776    0.569780    0.512940   3.7980   79.97 -0.2586 -0.0886  0.1701  2042.0267  0.120837 -400.749520 -400.739130 -400.738186 -400.787638  33.975 -1676.556583 -1684.258001 -1693.147921 -1570.969409
53632    gdb_53633                 CC#CCNC(=N)C#N       4.26783    0.618760    0.544080   3.7179   82.78 -0.2513 -0.0408  0.2105  1947.0872  0.122245 -396.917638 -396.906981 -396.906036 -396.957107  34.653 -1621.177032 -1628.710277 -1637.599570 -1516.077432
53633    gdb_53634                 CC#CCNC(=O)C#C       3.85928    0.641010    0.573270   4.0500   83.28 -0.2504 -0.0266  0.2238  1896.4594  0.120996 -400.714743 -400.704219 -400.703274 -400.753595  35.112 -1654.733703 -1662.351035 -1671.240327 -1549.607120
53634    gdb_53635                 CC#CCOC(=N)C#C       4.39950    0.635760    0.559350   1.0295   84.34 -0.2525 -0.0285  0.2240  1921.0474  0.120816 -400.688207 -400.677987 -400.677042 -400.725461  34.610 -1638.082124 -1645.890219 -1654.779511 -1531.952782
53635    gdb_53636                 CC#CCOC(=N)C#N       4.45251    0.633260    0.558260   3.4121   79.02 -0.2651 -0.0549  0.2103  1894.8589  0.110276 -416.789100 -416.779191 -416.778247 -416.826273  32.719 -1552.789218 -1559.903288 -1568.200212 -1452.986422
53636    gdb_53637                 CC#CCOC(=O)C#C       4.46035    0.635280    0.559950   2.4858   79.52 -0.2598 -0.0427  0.2171  1899.4541  0.108508 -420.588288 -420.578135 -420.577191 -420.625858  33.645 -1587.652991 -1594.614576 -1602.911500 -1488.459506
53637    gdb_53638                 CC#CCOC(=O)C#N       4.45410    0.634650    0.559380   4.9524   74.29 -0.2737 -0.0702  0.2036  1872.2460  0.097917 -436.687273 -436.677416 -436.676472 -436.724848  31.835 -1501.162798 -1507.420945 -1515.124873 -1408.349824
53638    gdb_53639                 CC#CCCC(=O)C=O       3.87271    0.598070    0.523020   1.1821   78.88 -0.2453 -0.0976  0.1477  2028.6015  0.131434 -421.825244 -421.814592 -421.813648 -421.864248  34.747 -1736.002393 -1744.427957 -1753.910873 -1624.337794
53639    gdb_53640                 CC#CCNC(=N)C=O       5.63492    0.559910    0.512650   4.2735   82.25 -0.2395 -0.0688  0.1707  2068.9144  0.133038 -417.991687 -417.980997 -417.980052 -418.030594  35.186 -1679.571764 -1687.972855 -1697.455143 -1567.486107
53640    gdb_53641                 CC#CCNC(=O)C=O       3.28161    0.683830    0.596100   2.7018   76.82 -0.2501 -0.0774  0.1728  1830.1856  0.121465 -437.895690 -437.885405 -437.884461 -437.934403  33.688 -1631.603721 -1639.370400 -1648.260320 -1526.133891
53641    gdb_53642                 CC#CCOC(=N)C=O       5.83095    0.575570    0.527290   2.9847   77.92 -0.2601 -0.0770  0.1831  2009.3310  0.120983 -437.867438 -437.857277 -437.856332 -437.905352  33.411 -1613.875337 -1621.719827 -1630.609119 -1507.904127
53642    gdb_53643                 CC#CCOC(=O)C=O       3.31025    0.727500    0.713490   2.2654   71.67 -0.2619 -0.0848  0.1771  1642.8253  0.108615 -457.762595 -457.752473 -457.751529 -457.801311  32.572 -1560.356349 -1567.336759 -1575.633683 -1461.625966
53643    gdb_53644                 CC#CCCC(C)(C)C       3.71384    0.583050    0.573030   0.1612   98.93 -0.2385  0.0635  0.3020  2132.7322  0.225198 -352.350493 -352.338386 -352.337442 -352.389551  43.204 -2337.582094 -2352.204309 -2366.431193 -2172.979581
53644    gdb_53645                 CC#CCCC(C)(C)O       3.93241    0.586330    0.574060   1.4106   91.77 -0.2369  0.0617  0.2986  2078.2023  0.201531 -388.281004 -388.269146 -388.268202 -388.319540  42.093 -2157.643888 -2170.644620 -2183.685512 -2005.828753
53645    gdb_53646                 CC#CCOC(C)(C)C       3.76190    0.629970    0.618070   0.7959   92.47 -0.2372  0.0466  0.2838  1985.1811  0.200630 -388.267959 -388.255950 -388.255005 -388.307547  41.946 -2149.458033 -2162.364011 -2175.404276 -1998.303038
53646    gdb_53647                  CC#CCCC(C)C#C       3.86522    0.566480    0.511590   0.6023   94.81 -0.2420  0.0477  0.2898  2173.6045  0.178710 -349.906572 -349.895111 -349.894166 -349.945533  39.682 -2059.702911 -2071.176286 -2083.030558 -1921.781453
53647    gdb_53648                  CC#CCCC(C)C#N       3.92299    0.564840    0.511410   4.0448   89.44 -0.2527  0.0310  0.2837  2142.6936  0.168528 -366.015316 -366.004213 -366.003269 -366.054124  37.570 -1979.336578 -1990.145421 -2001.407325 -1847.696485
53648    gdb_53649                  CC#CCCC(N)C#N       4.01344    0.565030    0.512310   4.7838   85.90 -0.2526  0.0205  0.2732  2112.6121  0.157538 -382.055364 -382.044406 -382.043462 -382.093824  37.172 -1855.862888 -1865.873539 -1876.542447 -1730.381795
53649    gdb_53650                  CC#CCCC(O)C#C       4.19454    0.563200    0.514720   1.4417   87.55 -0.2414  0.0300  0.2714  2119.5343  0.155132 -385.830409 -385.819226 -385.818282 -385.869266  38.385 -1875.576710 -1885.446799 -1896.115707 -1750.704929
53650    gdb_53651                  CC#CCCC(O)C#N       4.22659    0.561930    0.514120   3.4332   82.30 -0.2530  0.0090  0.2620  2089.7199  0.144842 -401.936433 -401.925632 -401.924688 -401.975030  36.312 -1793.503553 -1802.724170 -1812.800082 -1674.845994
53651    gdb_53652                  CC#CCNC(C)C#N       4.13833    0.688000    0.611690   5.0803   85.07 -0.2436  0.0201  0.2637  1797.1398  0.157115 -382.048242 -382.037345 -382.036401 -382.086776  37.032 -1851.393768 -1861.442698 -1872.111606 -1725.959112
53652    gdb_53653                  CC#CCOC(C)C#C       3.77853    0.615930    0.553210   1.1828   88.66 -0.2447  0.0239  0.2686  2021.5202  0.154199 -385.816362 -385.805125 -385.804180 -385.855172  38.149 -1866.762091 -1876.598295 -1887.266575 -1741.860818
53653    gdb_53654                  CC#CCOC(C)C#N       3.81506    0.614440    0.554860   4.6641   83.46 -0.2570  0.0058  0.2628  1990.3230  0.143862 -401.922927 -401.912020 -401.911075 -401.961614  36.141 -1785.028417 -1794.182518 -1804.257802 -1666.427333
53654    gdb_53655                  CC#CCCC(C)C=O       3.79878    0.545920    0.497990   2.7527   89.82 -0.2428 -0.0211  0.2217  2216.0354  0.178543 -387.084423 -387.072867 -387.071923 -387.124435  38.557 -2034.630162 -2046.043295 -2057.898195 -1897.112192
53655    gdb_53656                  CC#CCCC(O)C=O       5.14736    0.528100    0.501200   2.2653   83.11 -0.2453 -0.0401  0.2051  2166.7671  0.155579 -423.014934 -423.004134 -423.003190 -423.053154  36.590 -1854.691956 -1864.801753 -1875.470661 -1729.164428
53656    gdb_53657                  CC#CCCN(C)C=O       5.42512    0.533270    0.507750   3.9794   87.36 -0.2395  0.0279  0.2674  2167.9539  0.168464 -403.153329 -403.142171 -403.141226 -403.192643  37.052 -1929.265125 -1940.038827 -1951.300104 -1797.686528
53657    gdb_53658                  CC#CCNC(C)C=O       3.76380    0.685040    0.597110   3.1596   84.78 -0.2307 -0.0204  0.2102  1845.0517  0.167368 -403.122166 -403.110925 -403.109981 -403.161289  37.845 -1909.710062 -1920.431681 -1931.693585 -1778.011611
53658    gdb_53659                  CC#CCOC(C)C=O       4.70658    0.564030    0.520920   3.0834   82.76 -0.2508 -0.0284  0.2224  2102.4494  0.153992 -422.999015 -422.987738 -422.986794 -423.038547  37.064 -1844.702640 -1854.513116 -1865.182024 -1719.998404
53659    gdb_53660                 CC#CCCC1(CC1)C       4.42023    0.588820    0.563300   0.1329   95.78 -0.2376  0.0650  0.3026  2083.6348  0.203371 -351.129857 -351.118800 -351.117856 -351.168286  39.328 -2199.473638 -2212.977632 -2226.018524 -2047.847384
53660    gdb_53661                 CC#CCCC1(C)CO1       4.66113    0.593740    0.568200   1.8033   88.42 -0.2414  0.0615  0.3029  2024.1003  0.179333 -387.055948 -387.045086 -387.044142 -387.094048  37.714 -2016.761843 -2028.610468 -2040.465368 -1878.044076
53661    gdb_53662                 CC#CCCC1(CC1)O       4.76012    0.583840    0.561470   1.2968   88.50 -0.2406  0.0574  0.2979  2041.4621  0.179607 -387.054659 -387.043873 -387.042929 -387.092262  38.230 -2015.952984 -2027.849299 -2039.704199 -1876.923345
53662    gdb_53663                 CC#CCOC1(CC1)C       4.40453    0.645070    0.610970   0.8507   89.19 -0.2407  0.0446  0.2852  1924.4262  0.178936 -387.043887 -387.033102 -387.032158 -387.081617  37.942 -2009.193457 -2021.090400 -2032.945300 -1870.243511
53663    gdb_53664                   CC#CCCC1CC1C       4.24344    0.551000    0.512790   0.2464   96.02 -0.2378  0.0650  0.3028  2233.1705  0.203626 -351.128178 -351.117016 -351.116072 -351.166980  39.038 -2198.420051 -2211.858156 -2224.899048 -2047.027857
53664    gdb_53665                   CC#CCCC1CC1O       4.37306    0.558710    0.520740   1.3487   88.76 -0.2366  0.0657  0.3022  2148.4460  0.179974 -387.050729 -387.039868 -387.038923 -387.089600  37.774 -2013.486873 -2025.336126 -2037.190398 -1875.252916
53665    gdb_53666                   CC#CCCC1CN1C       4.52290    0.573000    0.549380   1.3365   92.56 -0.2233  0.0607  0.2840  2098.1383  0.191940 -367.159229 -367.148325 -367.147380 -367.197508  38.001 -2069.300661 -2082.011484 -2094.458752 -1923.957654
53666    gdb_53667                   CC#CCCC1OC1C       4.60879    0.553980    0.520440   1.8201   89.02 -0.2418  0.0626  0.3045  2167.3488  0.179495 -387.055925 -387.044970 -387.044026 -387.094880  37.448 -2016.747410 -2028.537677 -2040.392577 -1878.566163
53667    gdb_53668                   CC#CCCN1CC1C       4.37398    0.572380    0.530990   1.3034   92.87 -0.2239  0.0641  0.2881  2146.2325  0.191783 -367.162983 -367.152000 -367.151056 -367.201774  38.092 -2071.656330 -2084.317579 -2096.765475 -1926.634608
53668    gdb_53669                   CC#CCOC1CC1C       2.91943    0.816700    0.725190   1.3907   87.29 -0.2402  0.0410  0.2812  1678.5969  0.179547 -387.041158 -387.030401 -387.029456 -387.079186  37.388 -2007.480985 -2019.395498 -2031.249771 -1868.718037
53669    gdb_53670                   CC#CCOC1CC1O       2.91376    0.836390    0.745160   2.8395   79.67 -0.2342  0.0307  0.2650  1595.0259  0.155967 -422.962376 -422.951961 -422.951016 -423.000683  36.080 -1821.711338 -1832.062726 -1842.731007 -1696.238403
53670    gdb_53671                   CC#CCCC1CCC1       6.24874    0.515080    0.499410   0.1339   96.05 -0.2384  0.0653  0.3037  2284.1786  0.204738 -351.129318 -351.118718 -351.117773 -351.167152  37.341 -2199.135411 -2212.926176 -2225.966441 -2047.135788
53671    gdb_53672                   CC#CCCC1CCO1       5.99770    0.540680    0.527850   1.7203   88.73 -0.2374  0.0657  0.3031  2151.4073  0.180951 -387.053114 -387.042673 -387.041729 -387.091464  35.607 -2014.983482 -2027.096288 -2038.951189 -1876.422592
53672    gdb_53673                   CC#CCCC1COC1       6.02643    0.519170    0.507980   1.9243   88.01 -0.2427  0.0576  0.3003  2200.3628  0.180920 -387.047052 -387.036542 -387.035598 -387.085851  35.506 -2011.179523 -2023.249031 -2035.103931 -1872.900384
53673    gdb_53674                   CC#CCNC1COC1       2.82377    0.877160    0.695770   2.0298   82.93 -0.2277  0.0441  0.2719  1629.6823  0.169886 -403.085171 -403.075022 -403.074078 -403.122586  34.845 -1886.495367 -1897.902226 -1909.164130 -1753.725130
53674    gdb_53675                   CC#CCOC1CCC1       6.43857    0.554410    0.537190   0.7905   89.70 -0.2398  0.0436  0.2834  2126.7018  0.180480 -387.045375 -387.035022 -387.034078 -387.083231  35.812 -2010.127190 -2022.295217 -2034.150117 -1871.256311
53675    gdb_53676                   CC#CCOC1COC1       6.27655    0.556670    0.543190   2.4175   81.94 -0.2471  0.0340  0.2810  2055.0752  0.156613 -422.960822 -422.950618 -422.949674 -422.998922  34.019 -1820.736189 -1831.219982 -1841.888890 -1695.133360
53676    gdb_53677                    CC#CCCCC#CC       4.87722    0.427330    0.397720   0.2820   98.09 -0.2362  0.0499  0.2861  2739.9691  0.178941 -349.918304 -349.906338 -349.905394 -349.959929  39.200 -2067.064847 -2078.221329 -2090.076229 -1930.815073
53677    gdb_53678                    CC#CCOCC#CC       4.64759    0.465630    0.427750   0.4424   92.16 -0.2427  0.0252  0.2679  2548.2413  0.154548 -385.825110 -385.813390 -385.812445 -385.866186  37.539 -1872.251540 -1881.784657 -1892.452937 -1748.772202
53678    gdb_53679                  CC#CCCCC(=O)C       5.62948    0.482290    0.450370   2.3925   89.09 -0.2407 -0.0097  0.2311  2430.5743  0.178147 -387.098632 -387.086897 -387.085953 -387.139503  38.770 -2043.546437 -2054.847246 -2066.702147 -1906.567497
53679    gdb_53680                  CC#CCCCC(=O)N       5.47309    0.486520    0.457190   3.2989   85.50 -0.2400  0.0324  0.2725  2362.3111  0.168085 -403.169411 -403.157839 -403.156895 -403.209865  38.394 -1939.356725 -1949.870638 -1961.132542 -1808.493488
53680    gdb_53681                  CC#CCCNC(=O)C       6.17170    0.526030    0.508780   3.3897   86.45 -0.2379  0.0322  0.2700  2203.9731  0.167976 -403.167780 -403.156181 -403.155237 -403.208874  38.076 -1938.333258 -1948.830228 -1960.092132 -1807.871627
53681    gdb_53682                  CC#CCCNC(=O)N       6.38900    0.532130    0.512560   3.5297   82.24 -0.2366  0.0550  0.2916  2143.0615  0.157885 -419.228832 -419.217784 -419.216839 -419.267647  37.540 -1828.039766 -1837.993314 -1848.661594 -1702.525416
53682    gdb_53683                  CC#CCCOC(C)=N       6.06841    0.515440    0.480750   1.0124   86.58 -0.2447  0.0334  0.2781  2286.2111  0.167984 -403.142539 -403.131300 -403.130356 -403.182023  37.456 -1922.494303 -1933.217177 -1944.479081 -1791.022383
53683    gdb_53684                  CC#CCCOC(=O)C       6.21264    0.513910    0.480300   1.8015   82.17 -0.2500  0.0164  0.2664  2264.2207  0.155482 -423.047186 -423.035910 -423.034965 -423.087418  36.624 -1874.930376 -1884.741479 -1895.409760 -1750.665396
53684    gdb_53685                  CC#CCCOC(=O)N       6.36984    0.516210    0.481880   2.2327   78.17 -0.2483  0.0545  0.3028  2214.2487  0.145320 -439.111139 -439.100261 -439.099317 -439.150436  36.209 -1766.457288 -1775.628959 -1785.704871 -1647.982961
53685    gdb_53686          CC#CC[NH2+]CC([O-])=O       5.36143    0.564880    0.540740   5.6901   78.08 -0.2497  0.0164  0.2661  2019.8151  0.146065 -439.087037 -439.076758 -439.075814 -439.125331  34.674 -1751.333066 -1760.880615 -1770.956527 -1632.229348
53686    gdb_53687                  CC#CCOCC(=O)C       1.87355    1.209340    0.881420   2.0883   79.15 -0.2319 -0.0091  0.2228  1403.6164  0.154644 -423.007657 -422.996541 -422.995597 -423.046514  36.953 -1850.125573 -1860.037077 -1870.705985 -1724.997768
53687    gdb_53688                  CC#CCOCC(=O)N       5.39339    0.535180    0.497440   3.8061   79.52 -0.2445  0.0221  0.2666  2173.9992  0.143830 -439.073303 -439.062128 -439.061184 -439.113071  36.641 -1742.714857 -1751.700159 -1761.776071 -1624.536087
53688    gdb_53689                   CC#CCCCC(C)C       4.84593    0.465100    0.439110   0.1977   99.42 -0.2393  0.0646  0.3039  2593.5245  0.225866 -352.350885 -352.338696 -352.337752 -352.390938  42.211 -2337.828078 -2352.398837 -2366.625721 -2173.849936
53689    gdb_53690                   CC#CCCCC(C)O       5.09317    0.467390    0.442470   1.2848   92.25 -0.2389  0.0634  0.3024  2523.6928  0.202331 -388.277492 -388.265582 -388.264638 -388.317214  41.027 -2155.440077 -2168.408178 -2181.449070 -2004.369168
53690    gdb_53691                   CC#CCCOC(C)C       5.20441    0.492310    0.466180   1.1103   92.77 -0.2420  0.0624  0.3044  2434.1557  0.201765 -388.272852 -388.260860 -388.259916 -388.313166  40.713 -2152.528435 -2165.445080 -2178.485972 -2001.829011
53691    gdb_53692                   CC#CCOCC(C)C       4.77752    0.518600    0.485270   0.7066   93.03 -0.2418  0.0424  0.2842  2357.0417  0.201709 -388.265300 -388.253362 -388.252418 -388.305010  40.559 -2147.789487 -2160.740018 -2173.780910 -1996.711048
53692    gdb_53693                   CC#CCOCC(C)O       3.47682    0.587470    0.564320   2.3263   85.23 -0.2500  0.0327  0.2827  2078.1996  0.178793 -424.191805 -424.180363 -424.179418 -424.230865  38.943 -1965.337480 -1976.821522 -1988.675795 -1826.966098
53693    gdb_53694                   CC#CCCCC1CC1       5.98593    0.462760    0.444150   0.1844   96.12 -0.2387  0.0646  0.3034  2516.4321  0.204086 -351.126765 -351.115777 -351.114833 -351.165323  38.369 -2197.533380 -2211.080672 -2224.121564 -2045.988074
53694    gdb_53695                   CC#CCCCC1CO1       5.99295    0.471200    0.450610   1.6011   89.08 -0.2416  0.0613  0.3028  2427.8975  0.180037 -387.049544 -387.038756 -387.037811 -387.088529  36.647 -2012.743275 -2024.638336 -2036.492608 -1874.580854
53695    gdb_53696                   CC#CCCCN1CC1       6.32353    0.475560    0.456580   0.9671   93.06 -0.2314  0.0640  0.2954  2429.9994  0.192251 -367.160259 -367.149422 -367.148478 -367.198970  37.314 -2069.946996 -2082.699861 -2095.147757 -1924.875072
53696    gdb_53697                   CC#CCCOC1CC1       6.65613    0.493840    0.475550   1.1336   89.26 -0.2425  0.0610  0.3035  2340.7776  0.179858 -387.044185 -387.033441 -387.032497 -387.082823  36.866 -2009.380454 -2021.303125 -2033.158025 -1871.000287
53697    gdb_53698                   CC#CCOCC1CC1       5.78070    0.510510    0.484430   0.6667   90.02 -0.2409  0.0427  0.2835  2310.4399  0.179836 -387.038840 -387.028052 -387.027107 -387.077985  36.695 -2006.026419 -2017.921479 -2029.775752 -1867.964399
53698    gdb_53699                   CC#CCOCC1CN1       5.76974    0.516780    0.489210   2.3244   86.62 -0.2445  0.0374  0.2819  2260.5208  0.168645 -403.078049 -403.067444 -403.066500 -403.116542  35.684 -1882.026248 -1893.146962 -1904.408866 -1749.932466
53699    gdb_53700                   CC#CCOCC1CO1       6.18638    0.505780    0.482170   2.2108   83.02 -0.2453  0.0374  0.2826  2268.0478  0.155747 -422.959279 -422.948739 -422.947795 -422.997878  34.989 -1819.767942 -1830.040892 -1840.709800 -1694.478240
53700    gdb_53701                    CC#CCCCCC#C      10.17162    0.406540    0.395680   0.8247   95.25 -0.2430  0.0558  0.2988  2697.2984  0.178901 -349.907567 -349.896058 -349.895114 -349.947461  39.085 -2060.327283 -2071.770537 -2083.625437 -1922.991290
53701    gdb_53702                    CC#CCCCCC#N      10.20044    0.404920    0.394190   4.2947   90.01 -0.2505  0.0355  0.2859  2659.6696  0.168767 -366.016319 -366.005216 -366.004272 -366.055490  36.939 -1979.965970 -1990.774813 -2002.036717 -1848.553663
53702    gdb_53703                    CC#CCCNCC#N      11.07548    0.419800    0.408980   4.4268   86.89 -0.2489  0.0206  0.2695  2558.9009  0.157487 -382.048843 -382.037894 -382.036950 -382.088111  36.135 -1851.770901 -1861.787200 -1872.456108 -1726.796836
53703    gdb_53704                    CC#CCCOCC#C      11.57483    0.433960    0.422680   1.4153   88.56 -0.2464  0.0314  0.2778  2515.2972  0.154895 -385.818974 -385.807756 -385.806811 -385.858288  37.320 -1868.401145 -1878.249271 -1888.917552 -1743.816136
53704    gdb_53705                    CC#CCCOCC#N      11.66832    0.432430    0.421360   4.8262   83.36 -0.2549  0.0083  0.2632  2479.4854  0.144605 -401.924747 -401.913875 -401.912931 -401.965484  35.258 -1786.170483 -1795.346547 -1805.422459 -1668.855793
53705    gdb_53706                    CC#CCNCCC#N       2.73335    0.620850    0.525220   4.1681   84.97 -0.2431  0.0366  0.2797  2056.8084  0.157935 -382.051970 -382.041174 -382.040229 -382.091103  36.022 -1853.733122 -1863.845430 -1874.513710 -1728.674343
53706    gdb_53707                    CC#CCOCCC#C      10.21666    0.440930    0.427180   1.1894   88.77 -0.2463  0.0366  0.2829  2497.3589  0.154901 -385.819792 -385.808582 -385.807638 -385.858913  37.334 -1868.914447 -1878.767594 -1889.436502 -1744.208329
53707    gdb_53708                    CC#CCOCCC#N      10.08664    0.439920    0.426020   4.3853   83.69 -0.2555  0.0243  0.2799  2459.1389  0.144641 -401.927746 -401.916902 -401.915958 -401.966600  35.264 -1788.052383 -1797.246017 -1807.321929 -1669.556093
53708    gdb_53709                    CC#CCCCCC=O       8.99710    0.388010    0.379800   2.8286   90.36 -0.2441 -0.0209  0.2232  2786.2689  0.178979 -387.084918 -387.073484 -387.072540 -387.124528  37.812 -2034.940778 -2046.430468 -2058.285368 -1897.170550
53709    gdb_53710                    CC#CCCCNC=O       5.28014    0.454400    0.448940   3.7144   86.78 -0.2431  0.0305  0.2736  2444.1105  0.168960 -403.157122 -403.145973 -403.145029 -403.197169  36.929 -1931.645267 -1942.424617 -1953.686521 -1800.526634
53710    gdb_53711                    CC#CCCCOC=N       8.45850    0.412910    0.397580   3.2959   88.40 -0.2479  0.0219  0.2698  2673.5547  0.168004 -403.124642 -403.113213 -403.112269 -403.166415  36.937 -1911.263775 -1921.867422 -1933.129326 -1781.228222
53711    gdb_53712                    CC#CCCCOC=O       5.44951    0.444030    0.421630   4.1220   83.09 -0.2526  0.0074  0.2599  2506.6459  0.156091 -423.028324 -423.017344 -423.016400 -423.068306  35.793 -1863.094301 -1873.091147 -1883.760055 -1738.672444
53712    gdb_53713                    CC#CCCOCC=O      11.30627    0.408670    0.398330   3.0354   82.78 -0.2510 -0.0290  0.2220  2630.2359  0.154498 -423.000015 -422.988679 -422.987735 -423.040469  36.343 -1845.330149 -1855.103602 -1865.772510 -1721.204476
53713    gdb_53714                    CC#CCOCCC=O       8.86505    0.420400    0.408800   3.1552   83.98 -0.2503 -0.0265  0.2238  2584.7068  0.154652 -422.995926 -422.984687 -422.983743 -423.035845  36.184 -1842.764265 -1852.598586 -1863.267494 -1718.302875
53714    gdb_53715                CC(=O)C#CC#CC#C      10.15092    0.465120    0.445960   3.2311  112.77 -0.2520 -0.0935  0.1585  2282.4304  0.085779 -382.234827 -382.225373 -382.224429 -382.270217  32.277 -1502.871505 -1508.495240 -1515.606172 -1415.937035
53715    gdb_53716                CC(=O)C#CC#CC#N      10.15185    0.461740    0.442860   3.9413  100.93 -0.2825 -0.1169  0.1657  2253.2081  0.075410 -398.330093 -398.320998 -398.320054 -398.365338  30.171 -1414.047606 -1419.007437 -1425.525373 -1333.399522
53716    gdb_53717                C#CC#CC#CC(=O)N      11.40399    0.463930    0.445790   3.7775  107.30 -0.2478 -0.0798  0.1681  2245.2658  0.075317 -398.304997 -398.295577 -398.294633 -398.340225  32.151 -1398.299640 -1403.055531 -1409.573467 -1317.640888
53717    gdb_53718              C(#CC#N)C#CC(=O)N      11.38704    0.460860    0.442930   5.3187   96.37 -0.2772 -0.1042  0.1730  2214.4291  0.065129 -414.400682 -414.391742 -414.390798 -414.435484  29.929 -1309.738667 -1313.906582 -1319.831522 -1235.189971
53718    gdb_53719                CC(=O)C#CC#CC=O       8.36006    0.449640    0.435580   3.1164   95.63 -0.2767 -0.0997  0.1769  2337.4036  0.085343 -419.397297 -419.387564 -419.386619 -419.434032  31.349 -1468.147039 -1473.595072 -1480.705377 -1381.800546
53719    gdb_53720              C(=O)C#CC#CC(=O)N       9.19742    0.448440    0.435150   4.1603   91.25 -0.2717 -0.0976  0.1741  2299.2679  0.075005 -435.467491 -435.457860 -435.456915 -435.504073  31.138 -1363.590235 -1368.213093 -1374.730402 -1283.525106
53720    gdb_53721              CC(=O)C#CC(=O)C#C       3.50864    0.692350    0.648840   3.4922   80.40 -0.2779 -0.0971  0.1808  1694.6241  0.084635 -419.382896 -419.373215 -419.372271 -419.419455  32.103 -1459.110282 -1464.590946 -1471.701878 -1372.653347
53721    gdb_53722              CC(=O)C#CC(=O)C#N       3.54666    0.689160    0.648400   3.7533   74.59 -0.2949 -0.1255  0.1694  1670.6324  0.073926 -435.479548 -435.470149 -435.469205 -435.515981  30.366 -1371.156111 -1375.924552 -1382.442488 -1290.997484
53722    gdb_53723              C#CC(=O)C#CC(=O)N       3.64599    0.698460    0.644420   3.8279   76.65 -0.2766 -0.0956  0.1810  1658.8818  0.074380 -435.453185 -435.443677 -435.442733 -435.489532  31.826 -1354.613091 -1359.313133 -1365.831069 -1274.400498
53723    gdb_53724            C(#CC(=O)N)C(=O)C#N       3.68633    0.691280    0.648170   5.0642   71.31 -0.2934 -0.1234  0.1700  1633.8401  0.063667 -451.550210 -451.540983 -451.540039 -451.586430  30.089 -1266.892980 -1270.880173 -1276.805112 -1192.978068
53724    gdb_53725              CC(=O)C#CC(=O)C=O       3.19227    0.733880    0.672800   2.3930   72.77 -0.2747 -0.1215  0.1532  1636.7477  0.084440 -456.558255 -456.548544 -456.547599 -456.595114  31.261 -1432.473780 -1437.934991 -1445.045295 -1345.949074
53725    gdb_53726            C(=O)C(=O)C#CC(=O)N       4.54806    0.624400    0.591090   4.8435   70.08 -0.2700 -0.1224  0.1477  1763.5857  0.073957 -472.623782 -472.614192 -472.613248 -472.660676  31.054 -1324.988391 -1329.636350 -1336.154286 -1244.863022
53726    gdb_53727              CC(=O)C#CC(C)(C)C       3.12398    0.722010    0.677050   3.5664   91.08 -0.2513 -0.0432  0.2081  1794.3431  0.177930 -387.097433 -387.086036 -387.085092 -387.136745  39.958 -2042.794054 -2054.306961 -2066.161861 -1904.836827
53727    gdb_53728              CC(=O)C#CC(C)(C)O       3.24379    0.718740    0.677550   3.4148   83.89 -0.2552 -0.0461  0.2090  1750.9380  0.154030 -423.020365 -423.009221 -423.008277 -423.057800  38.899 -1858.099957 -1867.993892 -1878.662800 -1732.079835
53728    gdb_53729              CC(C)(C)C#CC(=O)N       3.23212    0.721050    0.678290   3.9805   86.94 -0.2483 -0.0145  0.2338  1758.4707  0.167489 -403.167501 -403.156137 -403.155193 -403.206599  39.769 -1938.158183 -1948.802618 -1960.064522 -1806.444044
53729    gdb_53730      CC(C)([NH3+])C#CC([O-])=O       3.32643    0.719170    0.678420   5.3216   79.29 -0.2593 -0.0374  0.2219  1707.6529  0.144985 -439.085696 -439.075239 -439.074295 -439.122444  37.193 -1750.491576 -1759.927429 -1770.003341 -1630.417729
53730    gdb_53731              CC(C)(C#CC(=O)N)O       3.35872    0.717870    0.678740   3.4168   79.68 -0.2534 -0.0170  0.2363  1714.4163  0.143506 -439.090800 -439.079611 -439.078667 -439.128578  38.743 -1753.694382 -1762.670898 -1772.746810 -1634.266869
53731    gdb_53732              CC(=O)C#CC1(CC1)C       3.62321    0.739260    0.650370   3.8044   90.60 -0.2488 -0.0414  0.2074  1755.5639  0.156188 -385.877720 -385.867483 -385.866539 -385.914317  36.050 -1905.264789 -1915.728501 -1926.397409 -1778.974837
53732    gdb_53733              CC(=O)C#CC1(C)CN1       3.69203    0.740110    0.650950   2.7158   87.34 -0.2509 -0.0515  0.1994  1728.3013  0.144847 -401.918009 -401.907890 -401.906946 -401.954637  35.162 -1781.942327 -1791.590906 -1801.666818 -1662.049203
53733    gdb_53734              CC(=O)C#CC1(C)CO1       3.75172    0.730300    0.652340   2.3265   82.04 -0.2606 -0.0553  0.2053  1714.8851  0.131848 -421.796922 -421.786889 -421.785945 -421.833684  34.470 -1718.230084 -1727.044075 -1736.526991 -1605.158609
53734    gdb_53735              CC(=O)C#CC1(CC1)O       3.80677    0.730460    0.647640   2.9255   83.61 -0.2552 -0.0477  0.2075  1715.6425  0.132404 -421.798598 -421.788711 -421.787767 -421.834750  34.813 -1719.281789 -1728.187396 -1737.670312 -1605.827534
53735    gdb_53736              CC1(CC1)C#CC(=O)N       3.75858    0.737980    0.651110   4.2476   85.84 -0.2479 -0.0150  0.2328  1719.3324  0.145826 -401.946811 -401.936707 -401.935763 -401.983276  35.828 -1800.015842 -1809.673833 -1819.749745 -1680.020433
53736    gdb_53737              CC1(CN1)C#CC(N)=O       3.86125    0.730350    0.651990   3.4482   81.64 -0.2514 -0.0203  0.2311  1701.6851  0.134601 -417.984656 -417.974766 -417.973822 -418.020852  34.814 -1675.159748 -1684.062846 -1693.545762 -1561.372914
53737    gdb_53738              CC1(CO1)C#CC(N)=O       3.91974    0.725970    0.654840   2.3902   77.62 -0.2586 -0.0284  0.2301  1680.1785  0.121545 -437.867111 -437.857221 -437.856276 -437.903551  34.223 -1613.670141 -1621.684686 -1630.573979 -1506.773983
53738    gdb_53739              C1CC1(C#CC(=O)N)O       3.95263    0.729520    0.649090   3.0968   78.86 -0.2520 -0.0219  0.2302  1678.7687  0.122246 -437.867977 -437.858338 -437.857394 -437.903724  34.462 -1614.213564 -1622.385614 -1631.275534 -1506.882542
53739    gdb_53740      [NH3+]C1(CC1)C#CC([O-])=O       3.88024    0.736070    0.652500   5.8698   78.33 -0.2455 -0.0349  0.2106  1666.9659  0.122887 -437.862624 -437.853194 -437.852250 -437.898297  33.516 -1610.854509 -1619.157708 -1628.047628 -1503.477051
53740    gdb_53741                CC(=O)C#CC1CCC1       4.82874    0.627680    0.588850   3.6634   89.54 -0.2505 -0.0443  0.2062  1918.3346  0.157706 -385.874903 -385.865161 -385.864217 -385.912232  33.979 -1903.497096 -1914.271425 -1924.940333 -1777.666481
53741    gdb_53742                CC(=O)C#CC1CCO1       4.72333    0.655290    0.613190   4.5443   81.56 -0.2575 -0.0518  0.2056  1815.0488  0.133589 -421.790776 -421.781159 -421.780214 -421.827872  32.300 -1714.373413 -1723.448448 -1732.930737 -1601.511527
53742    gdb_53743                CC(=O)C#CC1COC1       4.81512    0.635950    0.588210   2.8377   80.99 -0.2592 -0.0524  0.2068  1848.0915  0.133757 -421.790409 -421.780824 -421.779880 -421.827571  32.234 -1714.143117 -1723.238233 -1732.721149 -1601.322647
53743    gdb_53744              C1CC(C1)C#CC(=O)N       5.03723    0.627660    0.592650   3.9686   85.20 -0.2470 -0.0169  0.2301  1875.0036  0.147262 -401.944943 -401.935237 -401.934293 -401.982253  33.796 -1798.843655 -1808.751394 -1818.827306 -1679.378491
53744    gdb_53745                NC(=O)C#CC1CCO1       4.88457    0.660310    0.613610   2.6935   77.12 -0.2566 -0.0227  0.2339  1770.1926  0.123118 -437.861985 -437.852345 -437.851401 -437.899361  32.129 -1610.453530 -1618.624953 -1627.514873 -1504.144721
53745    gdb_53746              C1C(CO1)C#CC(=O)N       5.05568    0.635870    0.589970   3.7573   76.78 -0.2559 -0.0242  0.2317  1808.5963  0.123187 -437.860705 -437.851035 -437.850091 -437.898812  32.081 -1609.650319 -1617.802916 -1626.692836 -1503.800218
53746    gdb_53747        [O-]C(=O)C#CC1CC[NH2+]1       5.18941    0.635690    0.594440   5.5635   77.34 -0.2498 -0.0386  0.2112  1811.1896  0.124339 -437.857734 -437.848897 -437.847952 -437.893434  30.870 -1607.785990 -1616.461301 -1625.350594 -1500.425475
53747    gdb_53748        [O-]C(=O)C#CC1C[NH2+]C1       4.52924    0.677660    0.647300   6.0153   76.80 -0.2439 -0.0387  0.2052  1704.3791  0.124602 -437.856228 -437.847426 -437.846482 -437.892123  30.663 -1606.840961 -1615.538236 -1624.428156 -1499.602810
53748    gdb_53749                CC(=O)C#CCC1CC1       4.79957    0.583060    0.548630   3.4455   87.71 -0.2516 -0.0433  0.2083  2040.3038  0.156749 -385.870558 -385.860447 -385.859503 -385.908078  35.054 -1900.770569 -1911.313348 -1921.982256 -1775.059809
53749    gdb_53750                CC(=O)C#CCC1CN1       4.62074    0.598210    0.560730   3.0590   84.00 -0.2551 -0.0479  0.2071  1964.2743  0.145555 -401.909481 -401.899539 -401.898595 -401.946886  34.044 -1776.590931 -1786.350578 -1796.426490 -1657.185381
53750    gdb_53751                CC(=O)C#CCC1CO1       4.76174    0.604080    0.553510   3.8093   80.50 -0.2552 -0.0473  0.2078  1943.0106  0.132645 -421.791412 -421.781518 -421.780573 -421.829106  33.346 -1714.772509 -1723.673724 -1733.156013 -1602.285873
53751    gdb_53752                CC(=O)C#CCN1CC1       3.82701    0.745630    0.661440   2.3125   83.37 -0.2451 -0.0512  0.1939  1700.7608  0.145029 -401.902018 -401.892122 -401.891178 -401.939089  34.007 -1771.907831 -1781.696344 -1791.772256 -1652.292693
53752    gdb_53753                C1CC1CC#CC(=O)N       4.93116    0.586930    0.552460   3.8294   83.56 -0.2485 -0.0145  0.2340  1988.8973  0.146322 -401.940573 -401.930494 -401.929550 -401.978359  34.860 -1796.101440 -1805.775119 -1815.851031 -1676.934971
53753    gdb_53754                NC(=O)C#CCC1CN1       4.95436    0.604500    0.555830   3.0563   79.78 -0.2524 -0.0195  0.2329  1926.5897  0.135156 -417.979859 -417.969952 -417.969007 -418.017148  33.839 -1672.149588 -1681.042018 -1690.524306 -1559.048621
53754    gdb_53755                NC(=O)C#CCC1CO1       5.07523    0.605690    0.553170   3.5329   76.40 -0.2522 -0.0200  0.2322  1907.1303  0.122405 -437.861720 -437.851956 -437.851012 -437.899135  33.064 -1610.287240 -1618.380852 -1627.270772 -1504.002904
53755    gdb_53756                C1CN1CC#CC(=O)N       3.87660    0.758980    0.670630   3.2522   79.20 -0.2417 -0.0220  0.2197  1642.6664  0.134514 -417.972195 -417.962209 -417.961265 -418.010003  33.843 -1667.340359 -1676.183216 -1685.666132 -1554.565069
53756    gdb_53757                 CC(=O)C#CCCC#C       7.11771    0.493520    0.465480   3.0492   87.51 -0.2568 -0.0492  0.2075  2255.0687  0.131797 -384.651016 -384.640496 -384.639552 -384.688562  35.665 -1763.348608 -1771.857630 -1781.340546 -1651.025125
53757    gdb_53758                 CC(=O)C#CCCC#N       7.09481    0.492460    0.464450   3.0137   81.81 -0.2673 -0.0600  0.2073  2216.6969  0.121523 -400.757754 -400.747601 -400.746657 -400.795092  33.601 -1681.723492 -1689.573630 -1698.463550 -1575.646861
53758    gdb_53759                 C#CCCC#CC(=O)N       7.47470    0.495720    0.467560   3.6902   83.29 -0.2536 -0.0205  0.2331  2204.4054  0.121167 -400.721382 -400.710698 -400.709754 -400.760387  35.522 -1658.899735 -1666.416665 -1675.306585 -1553.869161
53759    gdb_53760               C(CC#N)C#CC(=O)N       7.42933    0.495090    0.466820   4.3683   77.71 -0.2648 -0.0318  0.2330  2164.5983  0.111086 -416.828196 -416.818049 -416.817105 -416.865626  33.410 -1577.322310 -1584.287033 -1592.583957 -1477.680784
53760    gdb_53761                 CC(=O)C#CCCC=O       6.21917    0.470220    0.450990   2.9565   82.28 -0.2589 -0.0543  0.2046  2321.7012  0.131500 -421.827179 -421.816578 -421.815633 -421.866295  34.552 -1737.216623 -1745.674190 -1755.156478 -1625.622305
53761    gdb_53762                 CC(=O)C#CCNC=O       5.09979    0.539240    0.514730   2.4071   78.91 -0.2611 -0.0563  0.2048  2073.9322  0.121413 -437.897247 -437.887001 -437.886057 -437.935498  33.630 -1632.580753 -1640.371904 -1649.261824 -1526.821013
53762    gdb_53763                 CC(=O)C#CCOC=N       3.77379    0.638880    0.558080   4.6175   78.71 -0.2679 -0.0612  0.2067  1909.5152  0.120773 -437.861779 -437.851523 -437.850579 -437.899858  33.534 -1610.324263 -1618.109140 -1626.999060 -1504.456593
53763    gdb_53764                 CC(=O)C#CCOC=O       4.00877    0.606500    0.540730   5.7306   74.23 -0.2715 -0.0651  0.2064  1939.5163  0.108490 -457.764125 -457.754048 -457.753104 -457.802292  32.542 -1561.316438 -1568.325086 -1576.622010 -1462.241552
53764    gdb_53765               C(CC#CC(=O)N)C=O       6.46383    0.471830    0.453250   3.8302   78.11 -0.2555 -0.0365  0.2190  2270.0783  0.121048 -437.897494 -437.886886 -437.885941 -437.936696  34.368 -1632.735747 -1640.299741 -1649.189033 -1527.572769
53765    gdb_53766               C(C#CC(=O)N)NC=O       5.21285    0.543040    0.519450   2.6010   74.68 -0.2573 -0.0280  0.2292  2019.2748  0.111171 -453.967412 -453.957317 -453.956373 -454.005369  33.352 -1528.005750 -1535.002476 -1543.299400 -1428.438897
53766    gdb_53767                 NC(=O)C#CCOC=N       3.76020    0.651880    0.565440   5.1212   74.54 -0.2652 -0.0355  0.2298  1846.1798  0.110555 -453.931820 -453.921725 -453.920781 -453.969839  33.251 -1505.671450 -1512.668175 -1520.965099 -1406.143503
53767    gdb_53768               C(C#CC(=O)N)OC=O       4.00593    0.620370    0.546860   6.6424   70.16 -0.2695 -0.0397  0.2298  1874.5918  0.098214 -473.834203 -473.824254 -473.823310 -473.872436  32.290 -1456.686842 -1462.886631 -1470.590559 -1364.030746
53768    gdb_53769         [O-]C(=O)C#CCNC=[NH2+]       3.42603    0.662630    0.579680   5.4863   75.37 -0.2446 -0.0418  0.2028  1814.9764  0.111064 -453.942470 -453.932686 -453.931741 -453.979801  33.324 -1512.354421 -1519.546301 -1527.842598 -1412.394747
53769    gdb_53770              CC(=O)C(=O)C#CC#C       4.49126    0.748470    0.644080   0.9085   85.82 -0.2549 -0.1110  0.1439  1630.4135  0.084508 -419.395701 -419.386069 -419.385125 -419.431690  32.503 -1467.145535 -1472.656946 -1479.767878 -1380.330920
53770    gdb_53771              CC(=O)C(=O)C#CC#N       4.51108    0.743440    0.640750   3.8742   76.54 -0.2764 -0.1353  0.1411  1604.3343  0.074160 -435.490063 -435.480778 -435.479834 -435.525903  30.399 -1377.754368 -1382.594345 -1389.112281 -1297.223628
53771    gdb_53772              C#CC#CC(=O)C(=N)N       4.60279    0.754700    0.648680   1.6646   87.79 -0.2527 -0.0929  0.1598  1602.8225  0.087069 -415.569541 -415.560363 -415.559419 -415.604092  32.669 -1415.356590 -1421.152263 -1428.263195 -1327.279426
53772    gdb_53773            C(#CC(=O)C(=N)N)C#N       4.62789    0.751340    0.646540   6.0175   78.97 -0.2702 -0.1166  0.1536  1573.3429  0.076598 -431.665634 -431.656707 -431.655763 -431.700171  30.707 -1327.051641 -1332.115638 -1338.633574 -1245.343066
53773    gdb_53774              C#CC#CC(=O)C(=O)N       4.52255    0.759940    0.650620   0.3737   82.16 -0.2541 -0.1044  0.1497  1580.2311  0.074808 -435.470950 -435.461833 -435.460889 -435.505737  31.762 -1365.760788 -1370.706187 -1377.224123 -1284.569281
53774    gdb_53775            C(#CC(=O)C(=O)N)C#N       4.54709    0.755000    0.647490   4.9450   73.00 -0.2756 -0.1296  0.1460  1553.6280  0.064488 -451.565265 -451.556513 -451.555568 -451.599875  29.647 -1276.340128 -1280.625387 -1286.549700 -1201.414926
53775    gdb_53776              CC(=O)C(=O)C#CC=O       4.13213    0.724300    0.634980   2.6312   72.64 -0.2672 -0.1164  0.1508  1658.4259  0.084288 -456.558694 -456.548853 -456.547909 -456.595593  31.468 -1432.749257 -1438.128891 -1445.239823 -1346.249651
53776    gdb_53777            C(=O)C#CC(=O)C(=N)N       4.23007    0.730670    0.639620   4.6912   74.87 -0.2635 -0.0943  0.1693  1628.9326  0.086703 -452.733610 -452.724131 -452.723187 -452.769306  31.752 -1381.635511 -1387.241676 -1394.352608 -1294.020822
53777    gdb_53778            C(=O)C#CC(=O)C(=O)N       4.17536    0.734730    0.640870   3.5440   69.06 -0.2667 -0.1071  0.1596  1607.5181  0.074585 -472.633981 -472.624647 -472.623703 -472.669784  30.723 -1331.388355 -1336.196957 -1342.714893 -1250.578374
53778    gdb_53779            CC(=O)C(=O)C(=O)C#C       3.22856    1.088540    0.944150   1.9707   67.39 -0.2497 -0.1112  0.1385  1232.5072  0.083661 -456.551927 -456.542170 -456.541226 -456.588306  32.292 -1428.502903 -1433.935249 -1441.046181 -1341.676993
53779    gdb_53780            CC(=O)C(=O)C(=O)C#N       3.30345    1.089720    0.922650   3.8427   61.87 -0.2734 -0.1415  0.1319  1217.9702  0.072945 -472.647816 -472.638353 -472.637409 -472.683919  30.589 -1340.069942 -1344.797595 -1351.315531 -1259.448214
53780    gdb_53781            C#CC(=O)C(=O)C(=N)N       2.64264    1.160060    1.093800   4.5499   68.68 -0.2510 -0.0750  0.1760  1156.1026  0.085897 -452.726508 -452.717013 -452.716069 -452.761915  32.697 -1377.178942 -1382.775067 -1389.885999 -1289.382903
53781    gdb_53782          C(#N)C(=O)C(=O)C(=N)N       2.52677    1.266700    1.080630   5.8798   63.64 -0.2763 -0.1067  0.1697  1114.2776  0.075192 -468.824597 -468.815362 -468.814418 -468.859650  31.029 -1290.126501 -1294.996598 -1301.514534 -1208.485698
53782    gdb_53783            C#CC(=O)C(=O)C(=O)N       2.89779    1.123480    1.028460   3.3549   63.71 -0.2511 -0.0978  0.1532  1166.9583  0.073828 -472.626273 -472.616927 -472.615983 -472.662102  31.605 -1326.551516 -1331.352587 -1337.870523 -1245.757850
53783    gdb_53784          C(#N)C(=O)C(=O)C(=O)N       3.13332    1.123080    0.964270   4.7767   58.29 -0.2750 -0.1331  0.1419  1163.8912  0.063181 -488.722037 -488.713029 -488.712084 -488.757386  29.848 -1238.040116 -1242.164106 -1248.088418 -1163.322620
53784    gdb_53785            CC(=O)C(=O)C(=O)C=O       2.32119    1.334970    1.165620   1.4006   60.46 -0.2480 -0.1195  0.1285  1104.0071  0.083486 -493.726212 -493.716460 -493.715516 -493.762445  31.458 -1401.192456 -1406.627312 -1413.738244 -1314.018906
53785    gdb_53786          C(=O)C(=O)C(=O)C(=N)N       2.36246    1.316710    1.187870   3.8761   62.40 -0.2439 -0.0986  0.1453  1086.6101  0.085654 -489.903234 -489.893653 -489.892708 -489.938593  31.970 -1351.400245 -1356.941777 -1364.052081 -1263.318062
53786    gdb_53787          C(=O)C(=O)C(=O)C(=O)N       3.45783    1.025210    0.882770   5.0154   57.60 -0.2506 -0.1290  0.1216  1245.0637  0.073640 -509.794062 -509.784735 -509.783791 -509.829761  30.735 -1295.164771 -1299.977137 -1306.495073 -1214.033505
53787    gdb_53788            CC(=O)C(=O)C(C)(C)C       2.45176    1.268890    1.034260   0.1853   79.30 -0.2356 -0.0819  0.1537  1279.6237  0.177519 -424.270835 -424.259741 -424.258797 -424.307333  39.735 -2014.929516 -2026.631932 -2038.486832 -1874.950456
53788    gdb_53789            CC(=O)C(=O)C(C)(C)O       2.52203    1.293340    1.054270   1.3298   72.28 -0.2371 -0.0916  0.1455  1226.8819  0.154133 -460.201625 -460.190923 -460.189979 -460.237857  38.154 -1835.166386 -1845.337052 -1856.005960 -1708.135346
53789    gdb_53790            CC(C)(C)C(=O)C(=N)N       2.44691    1.298050    1.047480   1.9318   81.01 -0.2461 -0.0527  0.1934  1255.0951  0.180089 -420.443642 -420.433035 -420.432091 -420.478677  39.790 -1962.492354 -1974.499739 -1986.354639 -1821.235058
53790    gdb_53791            CC(C)(C)C(=O)C(=O)N       2.46182    1.307890    1.054910   1.0957   75.92 -0.2371 -0.0629  0.1742  1230.9043  0.167940 -440.347751 -440.337212 -440.336268 -440.382905  38.869 -1914.590827 -1925.752330 -1937.014234 -1780.145769
53791    gdb_53792            CC(C)(C(=O)C(=N)N)O       2.51969    1.329260    1.067810   3.6510   73.99 -0.2374 -0.0624  0.1750  1199.5880  0.156626 -456.378329 -456.368043 -456.367099 -456.413330  38.124 -1785.174626 -1795.605708 -1806.274616 -1657.010933
53792    gdb_53793            CC(C)(C(=O)C(=O)N)O       2.53690    1.339050    1.076270   2.6196   68.97 -0.2392 -0.0732  0.1660  1176.4909  0.144749 -476.279668 -476.269622 -476.268678 -476.314419  37.025 -1735.534899 -1745.228031 -1755.303943 -1613.951893
53793    gdb_53794            CC(=O)C(=O)C1(CC1)C       2.80688    1.257040    0.991910   1.5430   77.27 -0.2347 -0.0697  0.1651  1250.1667  0.155880 -423.051866 -423.041928 -423.040984 -423.087700  35.642 -1877.867118 -1888.517828 -1899.186736 -1750.842354
53794    gdb_53795            CC(=O)C(=O)C1(C)CN1       2.83254    1.264010    1.007130   0.9413   73.97 -0.2480 -0.0851  0.1628  1220.6435  0.144700 -439.094344 -439.084534 -439.083590 -439.129882  34.668 -1755.918274 -1765.760125 -1775.836037 -1635.085141
53795    gdb_53796            CC(=O)C(=O)C1(C)CO1       2.70424    1.286710    1.080450   1.4462   69.32 -0.2421 -0.0908  0.1513  1180.9303  0.131336 -458.968308 -458.958364 -458.957420 -459.004538  34.301 -1689.100488 -1697.969701 -1707.452617 -1575.439156
53796    gdb_53797            CC(=O)C(=O)C1(CC1)O       2.93825    1.284920    1.002510   0.8095   71.02 -0.2398 -0.0867  0.1531  1198.3151  0.132462 -458.979843 -458.970478 -458.969534 -459.014632  34.031 -1696.338805 -1705.571345 -1715.054261 -1581.773231
53797    gdb_53798            CC1(CC1)C(=O)C(=N)N       2.83288    1.304890    0.973120   1.2734   79.25 -0.2462 -0.0510  0.1952  1235.9212  0.158734 -419.223541 -419.214218 -419.213273 -419.258349  35.386 -1824.719616 -1835.755617 -1846.423897 -1696.690837
53798    gdb_53799            CC1(CC1)C(=O)C(=O)N       2.86023    1.310080    0.971600   0.9908   74.12 -0.2364 -0.0619  0.1745  1215.8496  0.146398 -439.127832 -439.118487 -439.117543 -439.162905  34.663 -1776.932296 -1787.065938 -1797.141850 -1655.807371
53799    gdb_53800            CC1(CN1)C(=O)C(N)=N       2.48605    1.308210    1.178680   5.1409   74.43 -0.2375 -0.0366  0.2009  1152.1102  0.146554 -435.252585 -435.242973 -435.242029 -435.288506  34.901 -1694.340816 -1704.306286 -1714.382198 -1573.387829
53800    gdb_53801            CC1(CN1)C(=O)C(N)=O       2.59702    1.416280    1.042550   5.9784   70.02 -0.2356 -0.0504  0.1851  1152.9187  0.134895 -455.161841 -455.152668 -455.151724 -455.196266  33.652 -1649.669078 -1659.021472 -1668.504388 -1534.514901
53801    gdb_53802            CC1(CO1)C(=O)C(N)=N       2.72852    1.310890    1.087850   2.5676   70.99 -0.2472 -0.0639  0.1833  1158.6749  0.133753 -455.141778 -455.132228 -455.131284 -455.176553  34.541 -1637.079365 -1646.195188 -1655.678104 -1522.144816
53802    gdb_53803            CC1(CO1)C(=O)C(N)=O       2.76432    1.322330    1.075010   2.3044   65.95 -0.2437 -0.0764  0.1673  1142.1671  0.121728 -475.044133 -475.034744 -475.033800 -475.078997  33.475 -1588.077187 -1596.405486 -1605.295406 -1479.936051
53803    gdb_53804            C1CC1(C(=O)C(=N)N)O       2.93457    1.300590    0.990310   1.7949   71.56 -0.2361 -0.0596  0.1765  1187.0833  0.135347 -455.148893 -455.139923 -455.138978 -455.182817  34.104 -1641.544091 -1651.023870 -1660.506158 -1526.075533
53804    gdb_53805            C1CC1(C(=O)C(=O)N)O       2.95766    1.333790    1.010770   2.4626   67.94 -0.2396 -0.0732  0.1664  1152.4070  0.122845 -475.057488 -475.048731 -475.047787 -475.091283  32.953 -1596.457570 -1605.182455 -1614.072375 -1487.645626
53805    gdb_53806              CC(=O)C(=N)N1CCC1       3.33109    1.167630    0.883850   2.6368   80.23 -0.2210 -0.0449  0.1761  1319.4127  0.158365 -419.216019 -419.206373 -419.205429 -419.252554  33.499 -1819.999493 -1830.832809 -1841.501717 -1693.054423
53806    gdb_53807              CC(=O)C(=O)C1CCC1       3.41453    1.033280    0.876030   0.3635   76.99 -0.2360 -0.0805  0.1555  1370.9514  0.157054 -423.051091 -423.041416 -423.040471 -423.087493  33.760 -1877.380799 -1888.196544 -1898.864824 -1750.712459
53807    gdb_53808              CC(=O)C(=O)C1CCO1       3.45936    1.099100    0.914980   1.6458   69.32 -0.2354 -0.0867  0.1487  1283.8050  0.133105 -458.966922 -458.957490 -458.956546 -459.002835  32.061 -1688.230761 -1697.421258 -1706.904174 -1574.370508
53808    gdb_53809              CC(=O)C(=O)C1COC1       3.40239    1.086600    0.900420   1.8312   69.23 -0.2474 -0.0909  0.1565  1289.2663  0.133265 -458.966945 -458.957529 -458.956585 -459.003011  31.907 -1688.245194 -1697.445730 -1706.928646 -1574.480949
53809    gdb_53810              CC(=O)C(=O)N1CCC1       3.35276    1.169060    0.885950   2.0474   75.49 -0.2319 -0.0560  0.1759  1302.9878  0.146232 -439.118588 -439.109114 -439.108170 -439.154067  32.703 -1771.131602 -1781.184297 -1791.260209 -1650.261446
53810    gdb_53811            C1CC(C1)C(=O)C(=N)N       3.40718    1.053110    0.892950   1.7602   78.58 -0.2459 -0.0506  0.1953  1340.5167  0.159681 -419.225299 -419.216107 -419.215163 -419.260204  33.861 -1825.822777 -1836.940981 -1847.609889 -1697.854866
53811    gdb_53812              NC(=N)C(=O)C1CCO1       3.41838    1.120040    0.926440   1.4336   70.21 -0.2416 -0.0623  0.1793  1255.4961  0.135618 -455.138194 -455.129094 -455.128150 -455.173119  32.415 -1634.830372 -1644.228575 -1653.711491 -1519.989950
53812    gdb_53813            C1C(CO1)C(=O)C(=N)N       3.38491    1.109440    0.914990   3.7358   70.64 -0.2453 -0.0605  0.1849  1260.5951  0.135645 -455.142108 -455.132992 -455.132048 -455.177245  32.215 -1637.286443 -1646.674605 -1656.157521 -1522.579052
53813    gdb_53814            C1CN(C1)C(=O)C(=N)N       3.21775    1.184140    0.922330   2.7382   75.44 -0.2359 -0.0229  0.2130  1265.4149  0.149167 -435.286919 -435.277973 -435.277029 -435.321288  32.529 -1715.885710 -1726.269101 -1736.345013 -1593.958829
53814    gdb_53815              NC(=O)C(=N)N1CCC1       3.32815    1.202220    0.898150   1.9398   76.48 -0.2194 -0.0157  0.2037  1269.7382  0.148538 -435.292717 -435.283521 -435.282577 -435.327882  32.819 -1719.524007 -1729.750521 -1739.826433 -1598.096623
53815    gdb_53816            C1CC(C1)C(=O)C(=O)N       3.41999    1.062480    0.890590   0.9937   73.49 -0.2372 -0.0615  0.1758  1319.1433  0.147372 -439.127351 -439.118183 -439.117239 -439.162644  32.991 -1776.630464 -1786.875176 -1796.951088 -1655.643591
53816    gdb_53817              NC(=O)C(=O)C1CCO1       3.45830    1.130560    0.931450   1.8995   65.86 -0.2367 -0.0675  0.1692  1233.1190  0.123393 -475.043471 -475.034533 -475.033588 -475.078368  31.298 -1587.661776 -1596.273082 -1605.162374 -1479.541348
53817    gdb_53818            C1C(CO1)C(=O)C(=O)N       3.40275    1.118560    0.917070   2.5575   65.75 -0.2483 -0.0722  0.1762  1237.8781  0.123561 -475.043375 -475.034451 -475.033507 -475.078444  31.138 -1587.601535 -1596.221626 -1605.111546 -1479.589038
53818    gdb_53819            C1CN(C1)C(=O)C(=O)N       3.35417    1.203150    0.900540   0.9837   71.74 -0.2323 -0.0268  0.2055  1253.2680  0.136641 -455.195910 -455.186954 -455.186009 -455.230323  31.862 -1671.047682 -1680.536245 -1690.018534 -1555.885975
53819    gdb_53820      [O-]C(=O)C(=[NH2+])N1CCC1       3.29832    1.210080    0.900340   9.0810   72.60 -0.2178 -0.0297  0.1881  1245.8662  0.136235 -455.169062 -455.160311 -455.159367 -455.203011  31.598 -1654.200320 -1663.817523 -1673.300439 -1538.747449
53820    gdb_53821      [O-]C(=O)C(=O)C1CC[NH2+]1       3.29309    1.192820    1.023020  12.7969   67.86 -0.1932 -0.0249  0.1683  1161.0500  0.123989 -474.997087 -474.988638 -474.987693 -475.031709  29.446 -1558.555398 -1567.473556 -1576.362849 -1450.262405
53821    gdb_53822      [O-]C(=O)C(=O)C1C[NH2+]C1       2.72170    1.419840    1.086310   7.6989   65.64 -0.2478 -0.0661  0.1818  1098.5440  0.124855 -475.033938 -475.025939 -475.024995 -475.067913  29.078 -1581.679733 -1590.880270 -1599.770190 -1472.980741
53822    gdb_53823              CC(=O)C(=N)NC1CC1       3.86775    0.910650    0.773490   2.1675   78.85 -0.2347 -0.0489  0.1858  1492.1322  0.158114 -419.221423 -419.211737 -419.210793 -419.257064  34.741 -1823.390552 -1834.198767 -1844.867675 -1695.884488
53823    gdb_53824              CC(=O)C(=N)OC1CC1       3.90549    0.941570    0.803310   2.9526   74.58 -0.2492 -0.0540  0.1952  1441.0724  0.145094 -439.086877 -439.077384 -439.076439 -439.122450  33.711 -1751.232664 -1761.273436 -1771.348720 -1630.421494
53824    gdb_53825              CC(=O)C(=O)CC1CC1       2.88855    1.060690    0.883730   0.4193   76.61 -0.2361 -0.0820  0.1540  1372.6589  0.156562 -423.046957 -423.037116 -423.036172 -423.083126  34.675 -1874.786676 -1885.498255 -1896.167163 -1747.972128
53825    gdb_53826              CC(=O)C(=O)CC1CN1       2.93169    1.111990    0.901860   1.4751   73.36 -0.2381 -0.0901  0.1480  1319.9194  0.145465 -439.087873 -439.078266 -439.077322 -439.123549  33.623 -1751.857663 -1761.826899 -1771.902811 -1631.111127
53826    gdb_53827              CC(=O)C(=O)CC1CO1       3.91583    0.848460    0.751500   1.6529   69.67 -0.2443 -0.0869  0.1573  1507.1869  0.131872 -458.968888 -458.959100 -458.958156 -459.005834  33.194 -1689.464444 -1698.431547 -1707.914463 -1576.252407
53827    gdb_53828              CC(=O)C(=O)CN1CC1       3.08541    0.999510    0.886040   1.3671   73.78 -0.2359 -0.0793  0.1566  1376.2323  0.144549 -439.075847 -439.066059 -439.065115 -439.112554  33.703 -1744.311240 -1754.166897 -1764.242809 -1624.211665
53828    gdb_53829              CC(=O)C(=O)NC1CC1       3.89364    0.866310    0.754760   1.4210   77.15 -0.2390 -0.0602  0.1788  1525.9748  0.145575 -439.121780 -439.112042 -439.111098 -439.158591  34.012 -1773.134611 -1783.021643 -1793.097555 -1653.100297
53829    gdb_53830              CC(=O)C(=O)OC1CC1       3.96697    0.908380    0.788570   1.2632   71.69 -0.2513 -0.0695  0.1817  1460.5590  0.132640 -458.989351 -458.979791 -458.978847 -459.026023  32.967 -1702.305160 -1711.415336 -1720.898252 -1588.921186
53830    gdb_53831              C1CC1CC(=O)C(=N)N       3.87240    0.853620    0.750130   1.8511   78.09 -0.2470 -0.0501  0.1969  1536.2027  0.158490 -419.221852 -419.212289 -419.211345 -419.257535  35.008 -1823.659753 -1834.545152 -1845.214060 -1696.180045
53831    gdb_53832              NC(=N)C(=O)CC1CN1       3.21268    1.033510    0.812640   2.1000   74.49 -0.2412 -0.0617  0.1794  1381.4339  0.148027 -435.253632 -435.244394 -435.243450 -435.288783  33.737 -1694.997818 -1705.197977 -1715.273889 -1573.561649
53832    gdb_53833              NC(=N)C(=O)CC1CO1       3.17204    1.079570    0.864300   2.5356   71.06 -0.2389 -0.0607  0.1782  1314.1548  0.135534 -455.140608 -455.131601 -455.130657 -455.175071  32.804 -1636.345179 -1645.801740 -1655.284656 -1521.214848
53833    gdb_53834              C1CN1CC(=O)C(=N)N       4.11907    0.895720    0.767790   1.6560   74.88 -0.2394 -0.0588  0.1806  1466.1371  0.146743 -435.249066 -435.239699 -435.238755 -435.284087  34.090 -1692.132612 -1702.251822 -1712.327734 -1570.614866
53834    gdb_53835              C1CC1NC(=O)C(=N)N       3.95473    0.909030    0.784900   2.0706   75.05 -0.2389 -0.0246  0.2143  1455.4009  0.148407 -435.288367 -435.279127 -435.278183 -435.323358  34.054 -1716.794343 -1726.993247 -1737.069159 -1595.257772
53835    gdb_53836              C1CC1OC(=O)C(=N)N       3.97273    0.936300    0.805170   1.9747   71.65 -0.2397 -0.0395  0.2002  1415.3465  0.135363 -455.165398 -455.156232 -455.155288 -455.200699  33.190 -1651.901127 -1661.257914 -1670.740830 -1537.296649
53836    gdb_53837              C1CC1NC(=N)C(=O)N       3.87733    0.932090    0.786010   1.6615   75.02 -0.2320 -0.0181  0.2138  1438.5220  0.148343 -435.298156 -435.288937 -435.287993 -435.332938  33.964 -1722.937029 -1733.149110 -1743.225022 -1601.269309
53837    gdb_53838              NC(=O)C(=N)OC1CC1       3.94158    0.958150    0.812820   3.1241   70.78 -0.2470 -0.0286  0.2184  1393.6743  0.135088 -455.161482 -455.152319 -455.151375 -455.196507  33.147 -1649.443802 -1658.802471 -1668.285387 -1534.666131
53838    gdb_53839              C1CC1CC(=O)C(=O)N       3.91493    0.847690    0.744140   1.2395   73.02 -0.2386 -0.0611  0.1774  1523.6755  0.146224 -439.123914 -439.114414 -439.113470 -439.159582  34.137 -1774.473715 -1784.510094 -1794.586006 -1653.722158
53839    gdb_53840              NC(=O)C(=O)CC1CN1       2.93541    1.156320    0.926870   1.8673   69.99 -0.2361 -0.0714  0.1647  1260.3503  0.135945 -455.164981 -455.155966 -455.155022 -455.199380  32.701 -1651.639456 -1661.090997 -1670.573913 -1536.468964
53840    gdb_53841              NC(=O)C(=O)CC1CO1       3.99361    0.861110    0.757260   1.7260   66.07 -0.2454 -0.0677  0.1776  1460.2164  0.122161 -475.045026 -475.035741 -475.034797 -475.080836  32.433 -1588.637552 -1597.031113 -1605.921033 -1481.090040
53841    gdb_53842              C1CN1CC(=O)C(=O)N       4.12312    0.899800    0.769210   1.3897   70.38 -0.2374 -0.0635  0.1740  1445.9592  0.134403 -455.154370 -455.145088 -455.144144 -455.189550  33.067 -1644.980958 -1654.264954 -1663.747870 -1530.300551
53842    gdb_53843              C1CC1NC(=O)C(=O)N       3.89936    0.885280    0.765770   0.3432   73.20 -0.2398 -0.0289  0.2109  1472.6867  0.136081 -455.199193 -455.190032 -455.189088 -455.234780  33.075 -1673.107794 -1682.467718 -1691.950634 -1558.682783
53843    gdb_53844              C1CC1OC(=O)C(=O)N       3.99461    0.925250    0.798380   1.7613   67.93 -0.2498 -0.0440  0.2057  1411.6744  0.122892 -475.064552 -475.055440 -475.054495 -475.100246  32.259 -1600.890293 -1609.392413 -1618.281705 -1493.269990
53844    gdb_53845      [O-]C(=O)C(=[NH2+])NC1CC1       3.76529    0.959400    0.803900   9.1244   71.28 -0.2288 -0.0335  0.1953  1391.4125  0.136082 -455.172789 -455.163960 -455.163016 -455.207165  32.198 -1656.539046 -1666.107304 -1675.590220 -1541.354122
53845    gdb_53846               CC(=O)C(=N)NCC#C       3.42975    0.892350    0.812480   1.7934   76.32 -0.2437 -0.0517  0.1919  1445.5152  0.133095 -417.995288 -417.985168 -417.984224 -418.031825  35.382 -1681.831424 -1690.590195 -1700.073111 -1568.258570
53846    gdb_53847               CC(=O)C(=N)NCC#N       3.46750    0.885300    0.808840   3.1694   71.75 -0.2632 -0.0649  0.1983  1424.7961  0.122709 -434.100536 -434.090818 -434.089874 -434.136724  33.335 -1599.271320 -1607.393169 -1616.283089 -1491.856839
53847    gdb_53848               CC(=O)C(=N)OCC#C       4.05191    0.830800    0.695380   2.8088   74.20 -0.2530 -0.0578  0.1952  1558.7932  0.120292 -437.859760 -437.849880 -437.848936 -437.895850  34.150 -1609.057323 -1617.078143 -1625.968063 -1501.941536
53848    gdb_53849               CC(=O)C(=N)OCC#N       3.69354    0.919110    0.815550   2.7629   67.96 -0.2640 -0.0701  0.1939  1382.0354  0.109912 -453.963805 -453.954336 -453.953392 -453.999549  32.164 -1525.742325 -1533.131871 -1541.428795 -1424.786795
53849    gdb_53850               CC(=O)C(=O)CCC#C       4.31100    0.732380    0.633220   0.7242   75.61 -0.2442 -0.0876  0.1566  1700.2989  0.130869 -421.828637 -421.818201 -421.817257 -421.865915  35.548 -1738.131532 -1746.692637 -1756.175553 -1625.383852
53850    gdb_53851               CC(=O)C(=O)CCC#N       4.36656    0.729500    0.632260   4.2157   70.65 -0.2588 -0.1001  0.1587  1667.9635  0.120629 -437.936383 -437.926323 -437.925378 -437.973455  33.445 -1657.138945 -1665.046813 -1673.936106 -1550.639372
53851    gdb_53852               CC(=O)C(=O)NCC#C       3.70034    0.828760    0.724170   0.8743   73.55 -0.2450 -0.0656  0.1794  1538.3629  0.120914 -437.899113 -437.889095 -437.888151 -437.935727  34.369 -1633.751684 -1641.685908 -1650.575828 -1526.964713
53852    gdb_53853               CC(=O)C(=O)OCC#C       3.55551    0.900780    0.834360   1.2390   68.44 -0.2550 -0.0737  0.1813  1399.8620  0.108090 -457.764524 -457.754696 -457.753752 -457.801121  33.275 -1561.566814 -1568.731712 -1577.028636 -1461.506739
53853    gdb_53854               CC(=O)C(=O)OCC#N       4.21907    0.825600    0.696420   4.1067   64.84 -0.2713 -0.0898  0.1815  1512.6316  0.097425 -473.867818 -473.858245 -473.857301 -473.904657  31.396 -1477.780557 -1484.216290 -1491.920218 -1384.249713
53854    gdb_53855               C#CCCC(=O)C(=N)N       4.34186    0.739530    0.637350   0.5032   76.55 -0.2449 -0.0641  0.1809  1670.7729  0.133601 -418.000287 -417.990297 -417.989352 -418.036162  35.782 -1684.968342 -1693.808688 -1703.290977 -1570.980077
53855    gdb_53856             C(CC(=O)C(=N)N)C#N       4.38777    0.743490    0.641010   6.0218   72.04 -0.2617 -0.0696  0.1921  1631.9740  0.123143 -434.111493 -434.101829 -434.100884 -434.147356  33.683 -1606.146936 -1614.302671 -1623.191963 -1498.528515
53856    gdb_53857               C#CCNC(=O)C(=N)N       3.91483    0.824650    0.702460   1.6843   74.21 -0.2431 -0.0284  0.2147  1538.2679  0.123439 -434.065677 -434.056003 -434.055058 -434.101716  34.627 -1577.396984 -1585.546443 -1594.435736 -1469.889004
53857    gdb_53858             C(C#N)NC(=O)C(=N)N       3.37171    0.857340    0.778510   4.6134   69.53 -0.2692 -0.0482  0.2210  1440.2488  0.113505 -450.168675 -450.159572 -450.158628 -450.203950  31.997 -1493.424984 -1501.043571 -1509.340495 -1391.814962
53858    gdb_53859               C#CCOC(=O)C(=N)N       4.20629    0.841990    0.705740   1.6380   70.96 -0.2495 -0.0397  0.2099  1511.4905  0.110313 -453.936605 -453.927098 -453.926153 -453.972170  33.567 -1508.674081 -1516.039781 -1524.336078 -1407.606226
53859    gdb_53860             C(C#N)OC(=O)C(=N)N       3.65567    0.924390    0.849890   2.7042   64.53 -0.2542 -0.0603  0.1939  1334.3325  0.100412 -470.043891 -470.034822 -470.033878 -470.079128  31.490 -1427.392840 -1434.144209 -1441.848137 -1332.496536
53860    gdb_53861               C#CCNC(=N)C(=O)N       3.54300    0.902270    0.813480   1.3318   72.56 -0.2399 -0.0211  0.2189  1405.1593  0.123338 -434.071997 -434.062353 -434.061409 -434.107679  34.604 -1581.362841 -1589.531125 -1598.421045 -1473.630840
53861    gdb_53862             C(C#N)NC(=N)C(=O)N       3.95349    0.829280    0.688420   3.8907   69.26 -0.2570 -0.0351  0.2220  1514.0338  0.112517 -450.176549 -450.167077 -450.166133 -450.212801  32.718 -1498.365990 -1505.753026 -1514.049950 -1397.369044
53862    gdb_53863               NC(=O)C(=N)OCC#C       4.05877    0.845360    0.702730   3.1038   70.34 -0.2507 -0.0329  0.2178  1509.7599  0.110298 -453.934210 -453.924668 -453.923724 -453.969639  33.589 -1507.171196 -1514.514934 -1522.811858 -1406.018001
53863    gdb_53864             C(C#N)OC(=N)C(=O)N       4.08801    0.843870    0.702580   5.4380   65.40 -0.2637 -0.0481  0.2156  1479.4312  0.099871 -470.036691 -470.027516 -470.026571 -470.071899  31.603 -1422.874775 -1429.559628 -1437.262929 -1327.960274
53864    gdb_53865               C#CCCC(=O)C(=O)N       4.32170    0.744850    0.640240   1.8525   71.96 -0.2453 -0.0685  0.1769  1647.5169  0.121176 -437.904700 -437.894778 -437.893834 -437.940812  34.791 -1637.257577 -1645.252042 -1654.141962 -1530.155596
53865    gdb_53866             C(CC(=O)C(=O)N)C#N       4.38177    0.741640    0.639190   5.3135   67.01 -0.2595 -0.0816  0.1779  1615.5771  0.110959 -454.012423 -454.002892 -454.001948 -454.048313  32.675 -1556.250558 -1563.601198 -1571.898122 -1455.386644
53866    gdb_53867               C#CCNC(=O)C(=O)N       3.71971    0.844920    0.734020   0.2878   69.83 -0.2456 -0.0352  0.2104  1486.7266  0.111388 -453.976355 -453.966887 -453.965943 -454.011915  33.450 -1533.617563 -1541.007737 -1549.304661 -1432.546571
53867    gdb_53868               C#CCOC(=O)C(=O)N       4.19591    0.841130    0.703730   2.0094   66.11 -0.2542 -0.0498  0.2045  1495.0469  0.098122 -473.839844 -473.830380 -473.829436 -473.875599  32.686 -1460.226621 -1466.730751 -1474.434679 -1366.015557
53868    gdb_53869             C(C#N)OC(=O)C(=O)N       4.23954    0.839450    0.703770   5.2301   61.14 -0.2694 -0.0662  0.2033  1464.1767  0.087694 -489.942657 -489.933550 -489.932605 -489.978348  30.689 -1376.138532 -1381.977503 -1389.087808 -1288.264682
53869    gdb_53870               CC(=O)C(=N)NCC=O       3.98457    0.815510    0.715910   1.6880   72.16 -0.2462 -0.0604  0.1858  1538.1755  0.132835 -455.175365 -455.165278 -455.164334 -455.212131  34.323 -1658.155509 -1666.934360 -1676.417276 -1544.470331
53870    gdb_53871               CC(=O)C(=N)OCC=O       4.40349    0.751130    0.646830   2.0091   68.38 -0.2603 -0.0652  0.1951  1641.9076  0.119785 -475.040641 -475.030609 -475.029665 -475.077673  33.252 -1585.885925 -1593.810737 -1602.700657 -1479.105229
53871    gdb_53872               CC(=O)C(=O)CCC=O       4.39774    0.679260    0.602370   2.8373   71.41 -0.2503 -0.0933  0.1570  1767.1262  0.130692 -459.005794 -458.995343 -458.994398 -459.043864  34.349 -1712.623291 -1721.174356 -1730.656644 -1600.116575
53872    gdb_53873               CC(=O)C(=O)CNC=O       4.08418    0.788270    0.666080   4.0043   68.32 -0.2557 -0.1012  0.1545  1599.3316  0.120620 -475.078468 -475.068400 -475.067456 -475.116061  33.344 -1609.622708 -1617.524929 -1626.414849 -1503.194044
53873    gdb_53874               CC(=O)C(=O)COC=N       4.38971    0.812510    0.710690   3.5514   68.78 -0.2499 -0.1002  0.1496  1536.5372  0.120199 -475.040430 -475.030445 -475.029500 -475.077103  33.316 -1585.753521 -1593.707825 -1602.597118 -1478.747549
53874    gdb_53875               CC(=O)C(=O)COC=O       4.43695    0.811720    0.708970   4.1272   64.04 -0.2622 -0.1066  0.1557  1508.4331  0.107983 -494.943676 -494.933887 -494.932943 -494.980117  32.301 -1537.310454 -1544.499197 -1552.796121 -1436.896464
53875    gdb_53876               CC(=O)C(=O)NCC=O       4.17601    0.746400    0.668480   1.9940   68.95 -0.2539 -0.0743  0.1797  1621.8758  0.120746 -475.078881 -475.068914 -475.067969 -475.115670  33.276 -1609.881870 -1617.847469 -1626.736761 -1502.948688
53876    gdb_53877               CC(=O)C(=O)OCC=O       4.14740    0.842000    0.749510   1.5860   63.80 -0.2652 -0.0839  0.1813  1464.8878  0.107803 -494.944292 -494.934488 -494.933544 -494.981128  32.293 -1537.696999 -1544.876330 -1553.173254 -1437.530875
53877    gdb_53878             C(CC(=O)C(=N)N)C=O       4.42986    0.685030    0.606100   2.2181   72.35 -0.2498 -0.0698  0.1799  1737.6325  0.133463 -455.176929 -455.166949 -455.166005 -455.213471  34.574 -1659.136934 -1667.982928 -1677.465844 -1545.311194
53878    gdb_53879             C(C(=O)C(=N)N)NC=O       2.74372    1.174950    0.885220   3.7608   68.53 -0.2400 -0.0694  0.1706  1263.9842  0.124291 -471.246304 -471.236966 -471.236022 -471.281343  33.191 -1554.066199 -1562.425874 -1571.315794 -1445.674687
53879    gdb_53880               NC(=N)C(=O)COC=N       2.64008    1.061280    0.900600   3.0828   69.40 -0.2480 -0.0756  0.1724  1310.9016  0.123538 -471.210346 -471.200976 -471.200032 -471.246072  32.819 -1531.502230 -1539.841825 -1548.731745 -1423.541817
53880    gdb_53881             C(C(=O)C(=N)N)OC=O       4.47908    0.831580    0.722410   6.2073   65.59 -0.2665 -0.0750  0.1915  1472.3482  0.110366 -491.119908 -491.110395 -491.109451 -491.155429  32.664 -1487.022510 -1494.383818 -1502.680742 -1385.671021
53881    gdb_53882             C(C=O)NC(=O)C(=N)N       4.18401    0.762980    0.678600   4.0030   69.95 -0.2469 -0.0360  0.2108  1584.8113  0.122879 -471.254401 -471.244579 -471.243635 -471.290803  33.672 -1559.147139 -1567.203100 -1576.093020 -1451.610922
53882    gdb_53883             C(C=O)OC(=O)C(=N)N       4.21740    0.858910    0.758280   1.2334   64.63 -0.2504 -0.0546  0.1958  1432.6364  0.110533 -491.120485 -491.111063 -491.110119 -491.156160  32.540 -1487.384583 -1494.802994 -1503.099918 -1386.129730
53883    gdb_53884             C(C=O)NC(=N)C(=O)N       4.04543    0.828520    0.726310   1.1708   68.34 -0.2435 -0.0410  0.2025  1487.0512  0.123088 -471.252271 -471.242662 -471.241718 -471.288203  33.518 -1557.810545 -1566.000165 -1574.890085 -1449.979399
53884    gdb_53885               NC(=O)C(=N)OCC=O       4.41603    0.763200    0.653420   3.0369   64.62 -0.2580 -0.0467  0.2114  1590.8293  0.109834 -491.115285 -491.105619 -491.104675 -491.151600  32.669 -1484.121536 -1491.386835 -1499.683759 -1383.268289
53885    gdb_53886             C(CC(=O)C(=O)N)C=O       4.42816    0.688860    0.608010   3.7720   67.71 -0.2511 -0.0742  0.1769  1714.5190  0.121008 -475.081934 -475.072004 -475.071060 -475.118830  33.583 -1611.797655 -1619.786472 -1628.676392 -1504.931617
53886    gdb_53887             C(C(=O)C(=O)N)NC=O       4.09668    0.802400    0.673700   5.1671   64.69 -0.2547 -0.0827  0.1720  1547.0652  0.110895 -491.154307 -491.144741 -491.143797 -491.190793  32.622 -1508.608192 -1515.936242 -1524.233166 -1407.862250
53887    gdb_53888               NC(=O)C(=O)COC=N       4.50043    0.822420    0.718780   4.1657   65.19 -0.2512 -0.0812  0.1700  1488.5750  0.110514 -491.116731 -491.107258 -491.106314 -491.152319  32.539 -1485.028914 -1492.415322 -1500.712246 -1383.719468
53888    gdb_53889             C(C(=O)C(=O)N)OC=O       4.55807    0.821200    0.716690   4.5795   60.46 -0.2632 -0.0879  0.1753  1460.9833  0.098294 -511.019984 -511.010702 -511.009758 -511.055374  31.532 -1436.590239 -1443.207949 -1450.911877 -1341.894111
53889    gdb_53890             C(C=O)NC(=O)C(=O)N       4.20245    0.759640    0.676790   2.7234   65.20 -0.2543 -0.0462  0.2081  1568.7074  0.111181 -491.156301 -491.146862 -491.145917 -491.192146  32.367 -1509.859445 -1517.267189 -1525.563485 -1408.711269
53890    gdb_53891             C(C=O)OC(=O)C(=O)N       4.56286    0.760520    0.655050   3.1841   60.29 -0.2620 -0.0581  0.2039  1575.2791  0.097651 -511.019565 -511.009943 -511.008999 -511.056610  31.763 -1436.327313 -1442.731670 -1450.435598 -1342.669712
53891    gdb_53892       [O-]C(=O)C(=O)CNC=[NH2+]       5.04947    0.727530    0.638450  18.2805   70.14 -0.1725 -0.0824  0.0901  1627.8392  0.110167 -491.080227 -491.070736 -491.069792 -491.116561  32.509 -1462.122325 -1469.497439 -1477.794363 -1361.281002
53892    gdb_53893             CC(=O)C(C#C)C(=O)C       1.86812    1.448610    1.082230   2.9413   75.74 -0.2449 -0.0338  0.2111  1209.0805  0.130301 -421.830072 -421.819558 -421.818614 -421.866968  36.237 -1739.032007 -1747.544167 -1757.027083 -1626.044619
53893    gdb_53894             CC(=O)C(C#C)C(N)=O       1.92669    1.399580    1.109610   2.4301   72.45 -0.2450 -0.0398  0.2051  1183.0735  0.120907 -437.903282 -437.893390 -437.892445 -437.938961  35.071 -1636.367769 -1644.381059 -1653.270352 -1528.994077
53894    gdb_53895             CC(=O)C(C#N)C(N)=O       1.87329    1.434790    1.136930   3.7088   67.62 -0.2704 -0.0594  0.2110  1152.8076  0.110461 -454.008342 -453.998766 -453.997822 -454.044180  33.101 -1553.689694 -1561.012096 -1569.309020 -1452.793149
53895    gdb_53896     NC(=[NH2+])C(C#C)C([O-])=O       3.10902    0.663620    0.641040   2.1985   74.95 -0.1857  0.0164  0.2021  1727.4754  0.108729 -453.981069 -453.970075 -453.969131 -454.020131  36.719 -1536.575641 -1543.008235 -1551.305159 -1437.702185
53896    gdb_53897     NC(=[NH2+])[C-](C#N)C(N)=O       1.96591    1.746940    0.926820   3.5605   74.02 -0.2167 -0.0095  0.2072  1174.4112  0.112740 -450.209037 -450.199357 -450.198413 -450.243945  34.659 -1518.752503 -1526.009017 -1534.305941 -1416.912184
53897    gdb_53898             C#CC(C(=O)N)C(=O)N       1.84537    1.793350    0.985030   2.8807   68.38 -0.2518  0.0031  0.2549  1149.4688  0.110981 -453.979544 -453.970205 -453.969260 -454.014146  34.240 -1535.618689 -1543.089812 -1551.386108 -1433.946544
53898    gdb_53899           C(#N)C(C(=O)N)C(=O)N       1.90832    1.454850    1.149720   4.7847   63.84 -0.2684 -0.0193  0.2490  1115.2601  0.100523 -470.081159 -470.071904 -470.070960 -470.116282  32.464 -1450.778845 -1457.413498 -1465.117426 -1355.811006
53899    gdb_53900              CC(=O)C(C#C)C1CC1       2.03336    1.369890    0.941920   2.1543   81.89 -0.2419 -0.0186  0.2234  1305.8651  0.155669 -385.860911 -385.850868 -385.849923 -385.896796  36.080 -1894.716990 -1905.302439 -1915.970720 -1767.980252
53900    gdb_53901              CC(=O)C(C#C)C1CN1       2.14815    1.407560    1.063180   3.1202   77.87 -0.2438 -0.0220  0.2218  1206.1459  0.144734 -401.898749 -401.888980 -401.888036 -401.934231  34.863 -1769.856504 -1779.724711 -1789.800623 -1649.244254
53901    gdb_53902              CC(=O)C(C#C)C1CO1       1.92659    1.597730    1.115890   1.9403   73.88 -0.2493 -0.0230  0.2262  1150.9681  0.131997 -421.780963 -421.771306 -421.770362 -421.816117  34.182 -1708.215667 -1717.265602 -1726.748518 -1594.135159
53902    gdb_53903              CC(=O)C(C#C)N1CC1       2.20002    1.367950    1.095600   3.2741   78.26 -0.2382 -0.0221  0.2162  1188.8425  0.144083 -401.891690 -401.881928 -401.880983 -401.926982  35.010 -1765.426918 -1775.299517 -1785.374802 -1644.695441
53903    gdb_53904              CC(=O)C(C#N)C1CC1       2.08615    1.390990    0.924440   2.8986   76.73 -0.2657 -0.0366  0.2291  1284.5281  0.145286 -401.968126 -401.958405 -401.957461 -402.004316  34.006 -1813.391196 -1823.289523 -1833.365435 -1693.223222
53904    gdb_53905              CC(=O)C(C#N)C1CN1       2.18893    1.361030    1.089150   1.0645   72.69 -0.2646 -0.0428  0.2218  1172.0195  0.134288 -418.006890 -417.997416 -417.996471 -418.042645  32.913 -1689.111783 -1698.275925 -1707.758213 -1575.048218
53905    gdb_53906              CC(=O)C(C#N)C1CO1       2.11863    1.457280    1.113840   2.0384   69.36 -0.2685 -0.0401  0.2284  1134.3030  0.121607 -437.889003 -437.879747 -437.878803 -437.923949  32.099 -1627.407568 -1635.819954 -1644.709874 -1519.573912
53906    gdb_53907              CC(=O)C(C#N)N1CC1       1.89540    1.559500    1.028600   2.9877   73.94 -0.2635 -0.0426  0.2209  1195.4335  0.133492 -417.998235 -417.988742 -417.987797 -418.033728  33.042 -1683.680693 -1692.832912 -1702.315200 -1569.452720
53907    gdb_53908              NC(=O)C(C#C)C1CC1       1.94378    1.531130    0.948670   2.9797   78.44 -0.2404  0.0241  0.2645  1248.9082  0.145970 -401.934496 -401.924918 -401.923974 -401.969505  35.346 -1792.288068 -1802.276129 -1812.352041 -1671.379007
53908    gdb_53909              NC(=O)C(C#C)C1CN1       2.12749    1.558180    1.048830   4.4761   74.38 -0.2327  0.0138  0.2465  1151.5756  0.135181 -417.976197 -417.966981 -417.966037 -418.010518  34.039 -1669.851650 -1679.177688 -1688.660604 -1554.888236
53909    gdb_53910              NC(=O)C(C#C)C1CO1       2.17538    1.428710    1.060990   4.8804   70.80 -0.2494  0.0154  0.2647  1163.4152  0.121464 -437.847782 -437.838228 -437.837284 -437.883413  33.825 -1601.541020 -1609.766408 -1618.656328 -1494.137207
53910    gdb_53911              NC(=O)C(C#C)N1CC1       2.00243    1.498840    1.027210   3.3619   75.41 -0.2403  0.0164  0.2566  1195.1328  0.134035 -417.966491 -417.957059 -417.956115 -418.001260  34.358 -1663.761047 -1672.951544 -1682.434460 -1549.078758
53911    gdb_53912              NC(=O)C(C#N)C1CC1       1.99704    1.520650    0.946570   1.4694   73.36 -0.2619  0.0062  0.2681  1225.9266  0.135612 -418.041773 -418.032517 -418.031573 -418.076750  33.319 -1711.001180 -1720.302118 -1729.785034 -1596.449412
53912    gdb_53913              NC(=O)C(C#N)C1CN1       2.35657    1.393420    1.063250   3.8188   68.96 -0.2675 -0.0077  0.2598  1141.6459  0.124781 -434.078653 -434.069692 -434.068748 -434.113109  32.059 -1585.539540 -1594.136414 -1603.026334 -1477.038214
53913    gdb_53914              NC(=O)C(C#N)N1CC1       2.03071    1.495410    1.031760   5.3090   70.36 -0.2620 -0.0043  0.2577  1171.3211  0.123713 -434.072213 -434.063149 -434.062204 -434.106842  32.295 -1581.498383 -1590.030622 -1598.919915 -1473.105615
53914    gdb_53915             CC(=O)C(C)(C#C)C#C       1.69316    1.549130    1.327530   2.0150   80.61 -0.2454 -0.0281  0.2173  1132.3987  0.129946 -384.637812 -384.627217 -384.626273 -384.674105  37.834 -1755.062979 -1763.524938 -1773.007854 -1641.953227
53915    gdb_53916             CC(=O)C(C)(C#C)C#N       1.71042    1.557200    1.336790   2.5857   75.54 -0.2672 -0.0460  0.2212  1106.9208  0.119654 -400.743510 -400.733327 -400.732382 -400.778902  35.749 -1672.785254 -1680.616567 -1689.505859 -1565.487490
53916    gdb_53917             CC(=O)C(C)(C#N)C#N       1.72409    1.548490    1.351810   1.9360   70.58 -0.2922 -0.0664  0.2257  1084.4915  0.109186 -416.845663 -416.835798 -416.834854 -416.881017  33.787 -1588.283010 -1595.424690 -1603.721614 -1487.338775
53917    gdb_53918             CC(=O)C(C#C)(C#C)O       1.85440    1.578610    1.241550   2.6207   74.04 -0.2519 -0.0310  0.2209  1103.4970  0.106085 -420.556207 -420.545938 -420.544994 -420.591513  36.606 -1567.521875 -1574.410668 -1582.707592 -1466.907709
53918    gdb_53919             CC(=O)C(O)(C#C)C#N       1.85652    1.592880    1.250910   5.3052   68.95 -0.2724 -0.0505  0.2219  1079.0014  0.095671 -436.660089 -436.650182 -436.649238 -436.695175  34.564 -1484.104593 -1490.331365 -1498.035293 -1389.729750
53919    gdb_53920             CC(=O)C(C#N)(C#N)O       1.87241    1.596220    1.256160   4.4018   64.06 -0.2960 -0.0719  0.2241  1057.0200  0.085024 -452.759352 -452.749739 -452.748795 -452.794512  32.685 -1397.788848 -1403.310927 -1410.421859 -1309.837814
53920    gdb_53921             CC(C#C)(C#C)C(=O)N       1.77729    1.608600    1.276110   3.0563   77.09 -0.2464  0.0126  0.2590  1104.4986  0.120006 -400.709522 -400.699348 -400.698404 -400.744522  37.249 -1651.457478 -1659.294438 -1668.184358 -1543.913731
53921    gdb_53922             CC(C#C)(C#N)C(N)=O       1.77688    1.636790    1.282290   1.3596   72.02 -0.2677 -0.0046  0.2631  1079.2135  0.109672 -416.815419 -416.805600 -416.804656 -416.850315  35.153 -1569.304628 -1576.475173 -1584.772097 -1468.072993
53922    gdb_53923             CC(C#N)(C#N)C(=N)N       1.77955    1.577750    1.348370   3.6489   71.24 -0.2744 -0.0166  0.2578  1069.6957  0.111307 -413.012434 -413.002827 -413.001883 -413.047175  34.233 -1532.058203 -1539.361153 -1547.658077 -1430.369115
53923    gdb_53924             CC(C#N)(C#N)C(=O)N       1.79547    1.632530    1.293460   2.8880   67.12 -0.2922 -0.0263  0.2659  1056.0131  0.099240 -432.917692 -432.908208 -432.907264 -432.952602  33.149 -1484.877684 -1491.369265 -1499.073193 -1390.032209
53924    gdb_53925             NC(=N)C(N)(C#C)C#N       1.85346    1.627450    1.255680   5.5573   73.14 -0.2530 -0.0048  0.2481  1078.9059  0.111145 -412.950464 -412.940872 -412.939927 -412.984664  35.330 -1493.171471 -1500.483833 -1508.780130 -1391.142900
53925    gdb_53926           C(#N)C(C#N)(C(=N)N)N       1.85634    1.744110    1.198610   3.8838   67.67 -0.2776 -0.0399  0.2377  1055.7226  0.100606 -429.049784 -429.040453 -429.039508 -429.083904  33.393 -1406.891493 -1413.478455 -1421.181756 -1311.190096
53926    gdb_53927             C#CC(C#C)(C(=N)N)O       1.84954    1.619310    1.247160   2.9203   74.27 -0.2362 -0.0085  0.2277  1087.1518  0.108872 -416.725925 -416.716128 -416.715183 -416.760288  36.519 -1513.146337 -1520.330688 -1528.626984 -1411.580240
53927    gdb_53928             NC(=N)C(O)(C#C)C#N       1.84781    1.619250    1.282800   5.8524   69.46 -0.2591 -0.0200  0.2391  1060.4498  0.097807 -432.825501 -432.815848 -432.814904 -432.859944  34.973 -1427.027002 -1433.412534 -1441.116462 -1331.888480
53928    gdb_53929           C(#N)C(C#N)(C(=N)N)O       1.86645    1.625430    1.293070   6.4363   64.52 -0.2758 -0.0423  0.2336  1036.1926  0.087113 -448.926319 -448.916892 -448.915948 -448.960770  33.206 -1341.687033 -1347.325201 -1354.436133 -1252.930905
53929    gdb_53930             C#CC(C#C)(C(=O)N)N       1.81649    1.590300    1.283690   3.4196   73.77 -0.2427  0.0074  0.2501  1086.3763  0.109295 -416.750849 -416.740922 -416.739978 -416.785450  36.443 -1528.786372 -1535.889146 -1544.186070 -1427.369622
53930    gdb_53931             NC(=O)C(N)(C#C)C#N       1.84505    1.597050    1.284790   4.9780   68.71 -0.2640 -0.0148  0.2492  1062.6237  0.098992 -432.854926 -432.845383 -432.844439 -432.889371  34.331 -1445.491454 -1451.946012 -1459.649940 -1350.354187
53931    gdb_53932           C(#N)C(C#N)(C(=O)N)N       1.80679    1.605420    1.344880   3.6119   63.64 -0.2900 -0.0356  0.2544  1029.5956  0.087902 -448.957101 -448.947585 -448.946641 -448.991921  32.895 -1361.003015 -1366.585335 -1373.696267 -1272.478438
53932    gdb_53933             C#CC(C#C)(C(=O)N)O       1.81575    1.620630    1.284380   4.2607   70.58 -0.2493 -0.0069  0.2425  1066.3170  0.095959 -436.624881 -436.614903 -436.613958 -436.659910  36.097 -1462.011256 -1468.193475 -1475.896775 -1367.600645
53933    gdb_53934             NC(=O)C(O)(C#C)C#N       1.84360    1.589830    1.307410   5.8196   65.12 -0.2714 -0.0227  0.2487  1045.3066  0.085828 -452.733261 -452.723743 -452.722799 -452.767807  33.846 -1381.416510 -1386.998203 -1394.109135 -1293.080186
53934    gdb_53935            CC(=O)C(C)(C)C(=O)C       1.86051    1.428850    1.344850   0.9856   78.97 -0.2428 -0.0455  0.1973  1173.4255  0.177472 -424.276291 -424.265215 -424.264270 -424.312709  39.743 -2018.353206 -2030.066916 -2041.921189 -1878.323945
53935    gdb_53936            CC(=O)C(C)(C)C(=O)N       2.10235    1.434690    1.198970   2.0714   75.57 -0.2442 -0.0328  0.2115  1168.2506  0.168029 -440.350040 -440.339590 -440.338645 -440.385867  38.477 -1916.027195 -1927.244546 -1938.505823 -1782.004451
53936    gdb_53937            CC(=O)C(C)(C(=O)C)O       1.99808    1.449080    1.282960   0.5822   72.59 -0.2443 -0.0499  0.1945  1140.0644  0.154080 -460.212086 -460.201527 -460.200583 -460.247695  37.943 -1841.730757 -1851.991157 -1862.660065 -1714.308780
53937    gdb_53938            CC(=O)C(C)(O)C(N)=O       2.16012    1.425730    1.260250   4.3329   68.24 -0.2416 -0.0239  0.2177  1111.7713  0.143467 -476.274887 -476.264260 -476.263316 -476.310507  38.055 -1732.534779 -1741.863328 -1751.939240 -1611.497078
53938    gdb_53939    CC(C)(C(N)=[NH2+])C([O-])=O       2.48624    0.756710    0.661080   0.3201   77.03 -0.1794  0.0461  0.2255  1737.7755  0.155238 -456.410898 -456.398908 -456.397964 -456.451112  39.964 -1805.611967 -1814.973774 -1825.642682 -1680.719478
53939    gdb_53940            CC(C)(C(=O)N)C(=O)N       2.13101    1.471220    1.217230   2.8746   72.00 -0.2417  0.0077  0.2494  1128.1602  0.157938 -456.425104 -456.414912 -456.413968 -456.460118  37.967 -1814.526360 -1825.016428 -1835.685336 -1686.370824
53940    gdb_53941    CC(N)(C(N)=[NH2+])C([O-])=O       1.73329    1.205390    0.971480   2.2084   72.09 -0.1663  0.0331  0.1994  1327.9730  0.144320 -472.453268 -472.441410 -472.440465 -472.492683  39.587 -1683.595352 -1692.150810 -1702.226094 -1564.578857
53941    gdb_53942            CC(C(=O)N)(C(=O)N)N       2.14307    1.498670    1.244610   1.6724   68.65 -0.2397  0.0089  0.2486  1095.8814  0.147753 -472.480846 -472.471157 -472.470213 -472.515052  36.598 -1700.900795 -1710.817320 -1720.893232 -1578.615606
53942    gdb_53943    CC([NH3+])(C(N)=O)C([O-])=O       1.81470    1.132540    1.016420   6.0923   71.30 -0.1668  0.0306  0.1974  1302.6333  0.131737 -492.305632 -492.294368 -492.293424 -492.344749  36.855 -1603.223372 -1611.263017 -1620.745933 -1490.757444
53943    gdb_53944    CC(O)(C(N)=[NH2+])C([O-])=O       1.78858    1.233850    1.039910   1.3052   67.73 -0.1796  0.0384  0.2181  1266.8055  0.131932 -492.337307 -492.325776 -492.324832 -492.375667  38.663 -1623.099719 -1630.971820 -1640.454736 -1510.158767
53944    gdb_53945            CC(C(=O)N)(C(=O)N)O       2.22454    1.433890    1.228860   5.3304   65.10 -0.2324  0.0079  0.2403  1097.8973  0.134253 -492.343662 -492.333766 -492.332822 -492.379011  36.501 -1627.087539 -1635.985616 -1645.468533 -1512.257157
53945    gdb_53946             CC(=O)C(C)(C)C1CC1       2.44409    1.212680    1.099070   2.4717   85.23 -0.2362 -0.0080  0.2282  1284.0973  0.202701 -388.302002 -388.291405 -388.290461 -388.337753  39.590 -2170.820322 -2184.612343 -2197.653235 -2017.257575
53946    gdb_53947             CC(=O)C(C)(C)C1CO1       2.23047    1.377450    1.162830   2.5207   78.33 -0.2394 -0.0123  0.2270  1191.5741  0.178872 -424.228379 -424.218028 -424.217083 -424.263774  37.812 -1988.287994 -2000.456649 -2012.310921 -1847.616792
53947    gdb_53948             CC(=O)C(C)(C)N1CC1       2.33047    1.342630    1.166520   2.4816   82.27 -0.2301 -0.0083  0.2219  1208.7160  0.190553 -404.339393 -404.328836 -404.327892 -404.375318  38.784 -2045.679340 -2058.607280 -2071.055176 -1898.603153
53948    gdb_53949             CC(=O)C(C)(O)C1CC1       2.34935    1.275560    1.161360   2.7014   78.57 -0.2363 -0.0093  0.2270  1217.2056  0.178870 -424.233427 -424.222961 -424.222016 -424.269275  38.514 -1991.455660 -2003.552151 -2015.406423 -1851.068719
53949    gdb_53950             CC(=O)C(C)(O)C1CN1       2.47111    1.213340    1.180950   2.6238   74.98 -0.2450 -0.0246  0.2204  1202.5142  0.167728 -440.272668 -440.262417 -440.261473 -440.308322  37.444 -1867.475569 -1878.817794 -1890.079698 -1733.344265
53950    gdb_53951             CC(=O)C(C)(O)C1CO1       2.45792    1.248260    1.222320   1.7129   71.27 -0.2371 -0.0187  0.2184  1164.9187  0.155596 -460.161786 -460.151939 -460.150995 -460.196720  36.064 -1810.167055 -1820.874241 -1831.543149 -1682.321509
53951    gdb_53952             CC(C)(C1CC1)C(=O)N       2.44465    1.319550    1.082250   3.4802   81.57 -0.2344  0.0382  0.2726  1229.7047  0.192664 -404.376718 -404.366347 -404.365403 -404.412140  39.068 -2069.101113 -2082.145771 -2094.593667 -1921.709289
53952    gdb_53953             CC(C)(C1CN1)C(N)=O       2.33567    1.228860    1.200300   4.6043   78.28 -0.2345  0.0291  0.2637  1205.2169  0.181355 -420.414384 -420.404026 -420.403082 -420.450421  38.179 -1944.132696 -1956.296331 -1968.151231 -1803.504164
53953    gdb_53954     CC(C)(C1C[NH2+]1)C([O-])=O       1.59193    1.001350    0.726340   1.4473   78.44 -0.2247  0.0235  0.2482  1635.4590  0.166326 -440.344839 -440.332508 -440.331564 -440.386130  39.700 -1912.763521 -1922.800528 -1934.062432 -1782.169486
53954    gdb_53955             CC(C)(C1CO1)C(N)=O       2.43102    1.229160    1.183230   3.6891   74.61 -0.2443  0.0275  0.2717  1187.3700  0.168747 -440.299703 -440.289551 -440.288607 -440.334978  37.333 -1884.440275 -1895.844624 -1907.106528 -1750.071145
53955    gdb_53956             CC(C)(C(=O)N)N1CC1       2.47012    1.332110    1.169090   3.2564   78.83 -0.2291  0.0407  0.2698  1178.9155  0.180903 -420.415657 -420.405567 -420.404623 -420.450503  37.983 -1944.931515 -1957.263322 -1969.118222 -1803.555620
53956    gdb_53957     CC([NH3+])(C1CC1)C([O-])=O       2.43386    1.256640    1.169390   4.8545   74.28 -0.2474  0.0230  0.2704  1186.8042  0.170351 -440.308418 -440.298928 -440.297984 -440.342757  35.933 -1889.909016 -1901.728775 -1912.990679 -1754.952538
53957    gdb_53958     CC([NH3+])(C1CN1)C([O-])=O       2.45629    1.264540    1.178850   4.6691   70.79 -0.2463  0.0154  0.2617  1158.3485  0.159147 -456.346849 -456.337513 -456.336568 -456.381114  34.996 -1765.420643 -1776.447859 -1787.116139 -1636.795103
53958    gdb_53959     CC([NH3+])(C1CO1)C([O-])=O       2.34245    1.341240    1.244620   3.4219   67.03 -0.2541  0.0136  0.2677  1110.1464  0.146784 -476.233632 -476.224528 -476.223584 -476.267552  33.856 -1706.646895 -1716.931140 -1727.007052 -1584.542429
53959    gdb_53960             CC(O)(C1CC1)C(N)=O       2.46441    1.247140    1.181300   2.4013   74.93 -0.2351  0.0290  0.2640  1188.3123  0.169363 -440.309920 -440.300066 -440.299122 -440.344434  37.416 -1890.851534 -1902.442881 -1913.704785 -1756.004870
53960    gdb_53961             CC(O)(C1CN1)C(N)=O       2.49338    1.261920    1.191030   3.7646   71.33 -0.2372  0.0193  0.2566  1157.4095  0.158461 -456.349489 -456.339862 -456.338917 -456.383816  36.223 -1767.077267 -1777.921877 -1788.590158 -1638.490632
53961    gdb_53962             CC(O)(C1CO1)C(N)=O       2.40818    1.318300    1.252900   2.3311   67.47 -0.2447  0.0289  0.2735  1113.0239  0.145529 -476.237385 -476.227827 -476.226882 -476.271793  35.525 -1709.001936 -1719.001292 -1729.076577 -1587.203694
53962    gdb_53963              CC(=O)C(C)(C)CC#C       3.02116    1.032300    0.934920   2.4916   84.41 -0.2429 -0.0145  0.2284  1354.5248  0.177609 -387.086927 -387.075942 -387.074998 -387.122843  40.188 -2036.201444 -2047.972885 -2059.827785 -1896.113197
53963    gdb_53964              CC(=O)C(C)(C)CC#N       3.01899    1.040150    0.941210   4.0022   79.21 -0.2584 -0.0280  0.2304  1322.1907  0.167362 -403.196033 -403.185404 -403.184460 -403.231826  38.071 -1956.062270 -1967.167924 -1978.429828 -1822.274213
53964    gdb_53965              CC(=O)C(C)(O)CC#C       3.03850    1.053080    0.984400   2.1215   77.80 -0.2457 -0.0182  0.2274  1291.0418  0.153918 -423.018396 -423.007720 -423.006776 -423.054499  38.835 -1856.864392 -1867.052001 -1877.720909 -1730.008428
53965    gdb_53966              CC(=O)C(C)(O)CC#N       3.08907    1.047380    0.955420   3.7233   72.57 -0.2555 -0.0365  0.2190  1281.2329  0.143277 -439.122446 -439.111930 -439.110986 -439.158413  37.056 -1773.552532 -1782.951362 -1793.027274 -1652.988600
53966    gdb_53967              CC(C)(CC#C)C(=O)N       3.05576    1.049470    0.945780   3.4411   80.59 -0.2457  0.0296  0.2753  1314.4322  0.167016 -403.159307 -403.148246 -403.147302 -403.195952  40.009 -1933.016374 -1943.850945 -1955.112849 -1799.762955
53967    gdb_53968              CC(C)(CC#N)C(=O)N       3.05196    1.058130    0.952820   5.0558   75.40 -0.2602  0.0162  0.2764  1281.7871  0.156893 -419.268542 -419.257948 -419.257003 -419.304548  37.844 -1852.958148 -1863.196585 -1873.864866 -1725.681125
53968    gdb_53969      CC([NH3+])(CC#C)C([O-])=O       2.94835    1.059290    1.010160   4.6665   73.30 -0.2530  0.0090  0.2621  1249.2246  0.145505 -439.091343 -439.081548 -439.080604 -439.125986  36.277 -1754.035120 -1763.886383 -1773.962295 -1632.640366
53969    gdb_53970              CC(N)(CC#N)C(N)=O       2.92467    1.048060    0.998600   5.7541   72.56 -0.2505  0.0035  0.2540  1255.2736  0.146491 -435.312703 -435.302480 -435.301536 -435.348541  37.010 -1732.065402 -1741.647464 -1751.723376 -1611.060332
53970    gdb_53971      CC([NH3+])(CC#N)C([O-])=O       3.09220    1.069780    0.976850   2.2953   68.10 -0.2707 -0.0021  0.2686  1227.9562  0.135022 -455.198896 -455.189394 -455.188450 -455.233453  34.409 -1672.921424 -1682.067367 -1691.550283 -1557.850078
53971    gdb_53972              CC(O)(CC#C)C(N)=O       3.05696    1.068030    1.006820   2.7346   74.01 -0.2452  0.0228  0.2679  1248.5560  0.143956 -439.094220 -439.083814 -439.082870 -439.129753  38.276 -1755.840463 -1765.308319 -1775.384231 -1635.004192
53972    gdb_53973              CC(O)(CC#N)C(N)=O       3.09897    1.064580    0.974450   4.5788   68.84 -0.2554  0.0085  0.2639  1238.6467  0.133713 -455.198471 -455.188462 -455.187518 -455.233546  36.149 -1672.654732 -1681.482529 -1690.965445 -1557.908437
53973    gdb_53974              CC(=O)C(C)(C)CC=O       2.87192    1.012460    0.931830   2.8008   79.46 -0.2464 -0.0290  0.2174  1360.1031  0.177684 -424.261199 -424.250196 -424.249252 -424.298149  38.916 -2008.882840 -2020.642358 -2032.497258 -1869.187414
53974    gdb_53975              CC(=O)C(C)(C)NC=O       2.77654    1.135980    1.000340   3.2873   76.31 -0.2502 -0.0272  0.2230  1266.7925  0.167207 -440.334067 -440.323381 -440.322437 -440.369841  38.325 -1906.003994 -1917.073253 -1928.335157 -1771.947992
53975    gdb_53976              CC(=O)C(C)(C)OC=N       2.61636    1.125480    0.956100   2.2839   77.78 -0.2519 -0.0221  0.2298  1315.1716  0.166426 -440.308689 -440.297909 -440.296964 -440.345277  38.264 -1890.079071 -1901.089344 -1912.350620 -1756.533860
53976    gdb_53977              CC(=O)C(C)(C)OC=O       2.62314    1.118190    0.952090   1.7481   72.92 -0.2576 -0.0291  0.2285  1294.4211  0.154175 -460.211158 -460.200564 -460.199620 -460.247481  37.289 -1841.148429 -1851.386866 -1862.055774 -1714.174493
53977    gdb_53978              CC(=O)C(C)(O)CC=O       2.93449    1.102800    1.011090   0.8415   72.00 -0.2445 -0.0416  0.2030  1254.5455  0.154202 -460.198777 -460.188405 -460.187461 -460.234438  37.235 -1833.379240 -1843.756984 -1854.425892 -1705.989893
53978    gdb_53979              CC(C)(CC=O)C(=O)N       2.83831    1.029980    0.953790   3.1649   75.81 -0.2462 -0.0285  0.2177  1316.6645  0.167592 -440.333745 -440.322958 -440.322014 -440.370652  38.415 -1905.801936 -1916.807817 -1928.069721 -1772.456901
53979    gdb_53980      CC(C)(NC=[NH2+])C([O-])=O       2.71143    1.087000    0.934510   7.1384   75.48 -0.2408  0.0033  0.2442  1315.4002  0.157120 -456.396333 -456.386045 -456.385101 -456.432597  37.220 -1796.472298 -1806.902125 -1817.571033 -1669.101149
53980    gdb_53981              CC(C)(C(=O)N)NC=O       2.87313    1.140730    1.014590   3.7512   72.80 -0.2506  0.0100  0.2606  1231.0991  0.157605 -456.408169 -456.398010 -456.397065 -456.443108  37.300 -1803.899495 -1814.410271 -1825.078551 -1675.696896
53981    gdb_53982              CC(C)(OC=N)C(N)=O       2.74365    1.122170    0.964330   1.7474   74.25 -0.2511  0.0140  0.2651  1284.1922  0.156589 -456.384806 -456.374372 -456.373427 -456.420518  37.585 -1789.239002 -1799.577213 -1810.245493 -1661.521468
53982    gdb_53983              CC(C)(C(=O)N)OC=O       2.75180    1.114220    0.959800   0.5804   69.43 -0.2570 -0.0038  0.2531  1263.7865  0.144308 -476.286963 -476.276702 -476.275758 -476.322417  36.639 -1740.112577 -1749.670795 -1759.746707 -1618.970710
53983    gdb_53984              CC(O)(CC=O)C(N)=O       2.96712    1.116450    1.034260   1.3111   68.35 -0.2441 -0.0410  0.2031  1212.5196  0.144417 -476.274836 -476.264832 -476.263887 -476.309882  36.525 -1732.502776 -1742.222263 -1752.297547 -1611.104885
53984    gdb_53985             CC(=O)C(C)(C=O)C#C       1.87572    1.600180    1.165190   1.4076   75.72 -0.2522 -0.0615  0.1906  1136.4255  0.130158 -421.816913 -421.806501 -421.805556 -421.852632  36.593 -1730.774616 -1739.350782 -1748.833070 -1617.048650
53985    gdb_53986             CC(=O)C(C)(C=O)C#N       1.86382    1.451100    1.377310   2.5968   70.43 -0.2749 -0.0782  0.1967  1087.6142  0.119585 -437.924487 -437.914323 -437.913379 -437.960501  34.613 -1649.674098 -1657.516705 -1666.406625 -1542.510621
53986    gdb_53987             CC(=O)C(O)(C=O)C#C       1.98010    1.499590    1.291670   3.2288   68.64 -0.2471 -0.0535  0.1936  1079.0033  0.105863 -457.737740 -457.727322 -457.726378 -457.774079  35.651 -1544.759613 -1551.554281 -1559.851205 -1444.537641
53987    gdb_53988             CC(=O)C(O)(C=O)C#N       1.82789    1.509900    1.424450   2.9064   63.69 -0.2864 -0.0841  0.2023  1038.7302  0.096176 -473.850026 -473.840528 -473.839584 -473.884708  32.778 -1466.615917 -1473.098713 -1480.802641 -1371.731536
53988    gdb_53989             CC(C=O)(C#C)C(N)=O       1.84804    1.704480    1.136960   4.9726   72.01 -0.2534 -0.0335  0.2199  1111.3632  0.120100 -437.893071 -437.882901 -437.881956 -437.928607  35.993 -1629.960275 -1637.799118 -1646.688410 -1522.496849
53989    gdb_53990             CC(C=O)(C#N)C(N)=O       1.96626    1.548910    1.228090   2.8057   66.71 -0.2706 -0.0536  0.2170  1076.7711  0.109886 -453.998622 -453.988906 -453.987962 -454.033677  33.852 -1547.590306 -1554.824857 -1563.121781 -1446.202422
53990    gdb_53991             NC(=N)C(O)(C=O)C#C       1.91306    1.647160    1.228240   5.4092   69.12 -0.2507 -0.0245  0.2262  1071.8500  0.108626 -453.904191 -453.894371 -453.893426 -453.939023  35.390 -1488.334004 -1495.503294 -1503.799591 -1386.806185
53991    gdb_53992             NC(=N)C(O)(C=O)C#N       1.83599    1.602470    1.281140   4.9265   64.46 -0.2639 -0.0651  0.1989  1055.4306  0.098740 -470.019619 -470.010415 -470.009471 -470.054032  32.979 -1412.161941 -1418.828597 -1426.532525 -1316.748570
53992    gdb_53993             NC(=O)C(O)(C=O)C#C       1.92145    1.515450    1.355600   4.4508   65.26 -0.2450 -0.0477  0.1973  1046.0973  0.096020 -473.811150 -473.801151 -473.800207 -473.846485  34.939 -1442.220877 -1448.389291 -1456.093219 -1347.746260
53993    gdb_53994             NC(=O)C(O)(C=O)C#N       1.88231    1.586060    1.399470   3.5158   59.82 -0.2915 -0.0768  0.2147  1005.3994  0.086567 -489.924702 -489.915734 -489.914790 -489.958577  31.780 -1364.871608 -1370.797803 -1377.908735 -1275.858201
53994    gdb_53995             CC(=O)C(C)(C=O)C=O       2.08571    1.387940    1.219400   3.0050   69.63 -0.2540 -0.0655  0.1886  1130.0421  0.130328 -458.996101 -458.985748 -458.984803 -459.032294  35.298 -1706.540846 -1715.153407 -1724.635695 -1592.856295
53995    gdb_53996             CC(=O)C(C=O)(C=O)O       1.89249    1.523560    1.434130   1.0902   65.00 -0.2638 -0.0686  0.1952  1033.5785  0.106817 -494.931024 -494.921358 -494.920413 -494.966088  33.431 -1529.371210 -1536.637137 -1544.933433 -1428.093140
53996    gdb_53997             CC(C=O)(C=O)C(=O)N       1.99743    1.598020    1.130220   2.0378   66.27 -0.2567 -0.0571  0.1996  1103.1337  0.120992 -475.073743 -475.064042 -475.063098 -475.108772  34.082 -1606.657728 -1614.790245 -1623.680165 -1498.620131
53997    gdb_53998           C(=O)C(C=O)(C(=N)N)O       1.96766    1.643910    1.242040   3.8089   63.73 -0.2557 -0.0562  0.1996  1051.8639  0.109401 -491.086724 -491.077221 -491.076276 -491.121395  33.652 -1466.199251 -1473.566835 -1481.863131 -1364.314380
53998    gdb_53999           C(=O)C(C=O)(C(=O)N)O       1.98837    1.547300    1.464360   0.7290   60.57 -0.2614 -0.0667  0.1947   993.5081  0.096896 -511.007450 -510.998180 -510.997236 -511.041801  32.788 -1428.725041 -1435.350281 -1443.054209 -1333.376931
53999    gdb_54000              CC(=O)C(=NC1CC1)N       3.44780    0.914120    0.769910   2.0743   84.79 -0.2247 -0.0494  0.1753  1497.8689  0.157593 -419.223603 -419.213769 -419.212825 -419.259437  35.577 -1824.758521 -1835.473865 -1846.142773 -1697.373567
54000    gdb_54001              C1CC1N=C(C(=O)N)N       3.68690    0.911110    0.774920   1.9602   79.32 -0.2224 -0.0218  0.2006  1464.6533  0.147756 -435.298977 -435.289578 -435.288633 -435.333855  34.918 -1723.452213 -1733.551343 -1743.626628 -1601.844734
54001    gdb_54002               CC(=O)C(=NCC#C)N       3.43536    0.952170    0.822090   1.5163   77.76 -0.2447 -0.0543  0.1903  1399.4406  0.132933 -417.998981 -417.988948 -417.988004 -418.034542  35.789 -1684.148815 -1692.962179 -1702.445095 -1569.963512
54002    gdb_54003               CC(=O)C(=NCC#N)N       3.49854    0.959940    0.820470   2.4456   72.78 -0.2617 -0.0671  0.1946  1369.1422  0.122498 -434.106202 -434.096487 -434.095543 -434.141670  33.835 -1602.826786 -1610.950517 -1619.840437 -1494.960499
54003    gdb_54004               C#CCN=C(C(=O)N)N       3.57872    0.959200    0.827850   1.4880   73.66 -0.2434 -0.0257  0.2177  1360.8917  0.123157 -434.075073 -434.065498 -434.064554 -434.109711  35.052 -1583.293058 -1591.504641 -1600.394561 -1474.905939
54004    gdb_54005             C(C#N)N=C(C(=O)N)N       3.64564    0.966220    0.826460   3.1350   68.79 -0.2593 -0.0395  0.2198  1330.9903  0.112713 -450.182336 -450.173070 -450.172126 -450.216971  33.088 -1501.997385 -1509.513688 -1517.810612 -1399.985757
54005    gdb_54006               CC(=O)C(=NCC=O)N       3.35441    0.984640    0.830160   1.7330   74.14 -0.2382 -0.0615  0.1767  1371.0802  0.133496 -455.179579 -455.169816 -455.168872 -455.214904  34.245 -1660.799832 -1669.781996 -1679.264912 -1546.210414
54006    gdb_54007             C(C=O)N=C(C(=O)N)N       3.48947    0.992740    0.836920   2.6154   69.97 -0.2364 -0.0444  0.1920  1331.4040  0.123676 -471.255712 -471.246388 -471.245444 -471.290162  33.529 -1559.969804 -1568.338264 -1577.228184 -1451.208689
54007    gdb_54008             CC(=N)N(C=N)C(=N)C       2.04728    1.582500    1.003810   4.1036   81.81 -0.2410 -0.0223  0.2187  1220.4593  0.158666 -415.396167 -415.386313 -415.385369 -415.431358  35.554 -1772.168875 -1782.871041 -1793.539949 -1644.020242
54008    gdb_54009             CC(=N)N(C=N)C(=O)C       2.03703    1.560740    1.055860   1.0810   76.65 -0.2598 -0.0243  0.2355  1183.7955  0.145577 -435.304317 -435.294284 -435.293340 -435.339711  35.111 -1726.803112 -1736.504401 -1746.580313 -1605.519427
54009    gdb_54010             CC(=N)N(C=N)C(=O)N       2.08674    1.585680    1.054010   1.6050   73.05 -0.2558 -0.0235  0.2323  1155.3360  0.135329 -451.371676 -451.361922 -451.360978 -451.406706  34.708 -1620.467319 -1629.454503 -1638.937419 -1505.332595
54010    gdb_54011             CC(=N)N(C=O)C(=N)C       2.15550    1.521090    0.992940   2.0151   76.73 -0.2547 -0.0328  0.2219  1214.4258  0.146310 -435.298115 -435.288439 -435.287495 -435.333356  34.480 -1722.911301 -1732.836611 -1742.912523 -1601.531607
54011    gdb_54012             CC(=N)N(C=O)C(=O)C       2.18911    1.493010    1.022400   1.2112   72.04 -0.2766 -0.0447  0.2319  1184.6570  0.133129 -455.200859 -455.191083 -455.190139 -455.236151  34.099 -1674.153224 -1683.127230 -1692.610146 -1559.543098
54012    gdb_54013             CC(=N)N(C=O)C(=N)N       2.18202    1.583290    0.978780   2.0238   73.50 -0.2473 -0.0305  0.2169  1186.4647  0.136245 -451.360697 -451.351654 -451.350710 -451.394929  33.474 -1613.577898 -1623.011240 -1632.494156 -1497.942422
54013    gdb_54014             CC(=N)N(C=O)C(=O)N       2.21326    1.603860    0.959750   2.4945   68.59 -0.2596 -0.0379  0.2217  1173.3989  0.123876 -471.270845 -471.261825 -471.260881 -471.305585  32.681 -1569.465897 -1578.025120 -1586.915040 -1460.886760
54014    gdb_54015             CC(=O)N(C=N)C(=O)C       2.17161    1.595440    0.971440   1.9800   72.85 -0.2672 -0.0342  0.2330  1193.8915  0.133524 -455.204220 -455.194508 -455.193564 -455.239499  34.038 -1676.262282 -1685.276448 -1694.759364 -1561.643998
54015    gdb_54016             CC(=O)N(C=N)C(=N)N       2.20437    1.638390    0.968850   1.5683   74.29 -0.2428 -0.0241  0.2187  1181.8857  0.135769 -451.365979 -451.356670 -451.355726 -451.401029  33.866 -1616.892400 -1626.158826 -1635.641742 -1501.770227
54016    gdb_54017             CC(=O)N(C=N)C(=O)N       2.22937    1.625550    0.952980   0.4713   69.26 -0.2653 -0.0298  0.2355  1171.7884  0.123529 -471.277738 -471.268505 -471.267561 -471.313121  32.925 -1573.791317 -1582.216880 -1591.106800 -1465.615668
54017    gdb_54018             CC(=O)N(C=O)C(=O)C       2.09419    1.532950    1.072790   3.6256   67.95 -0.2769 -0.0437  0.2332  1152.7138  0.120035 -475.095252 -475.085264 -475.084319 -475.131200  33.743 -1620.154819 -1628.107241 -1636.996533 -1512.693903
54018    gdb_54019             CC(=O)N(C=O)C(=N)N       2.16944    1.554540    1.046970   2.0771   68.98 -0.2530 -0.0367  0.2163  1148.7140  0.122842 -471.256191 -471.246758 -471.245814 -471.291027  33.522 -1560.270381 -1568.570442 -1577.460362 -1451.751484
54019    gdb_54020             CC(=O)N(C=O)C(=O)N       2.21386    1.581280    0.998790   3.2008   64.68 -0.2687 -0.0434  0.2253  1145.3996  0.110807 -491.164485 -491.155359 -491.154415 -491.199108  32.344 -1514.994979 -1522.599133 -1530.896057 -1413.079987
54020    gdb_54021           C(=N)N(C(=N)N)C(=O)N       2.17137    1.643390    1.014580   0.8909   70.06 -0.2432 -0.0105  0.2327  1135.1498  0.125758 -467.436301 -467.427276 -467.426332 -467.470221  33.396 -1512.415917 -1520.971374 -1529.861294 -1402.962032
54021    gdb_54022           C(=O)N(C(=N)N)C(=N)N       2.23539    1.570680    1.021930   2.6967   70.03 -0.2441 -0.0260  0.2181  1139.0044  0.125529 -467.427284 -467.418511 -467.417567 -467.461089  32.955 -1506.757668 -1515.471258 -1524.361178 -1397.231620
54022    gdb_54023           C(=O)N(C(=N)N)C(=O)N       2.23661    1.600780    1.001860   2.4501   64.79 -0.2545 -0.0308  0.2237  1127.8400  0.113144 -487.332743 -487.323887 -487.322943 -487.367155  32.322 -1459.703278 -1467.476232 -1475.773156 -1357.295692
54023    gdb_54024           C(=N)N(C(=O)N)C(=O)N       2.25906    1.680490    0.963640   1.3954   65.55 -0.2700 -0.0136  0.2563  1132.2863  0.113430 -487.355711 -487.347074 -487.346130 -487.389861  31.729 -1474.115905 -1482.026283 -1490.323207 -1371.543911
54024    gdb_54025           C(=O)N(C(=O)N)C(=O)N       2.16387    1.615840    1.035030   4.7478   61.00 -0.2626 -0.0268  0.2358  1101.9731  0.100536 -507.230592 -507.221746 -507.220802 -507.264619  31.747 -1407.873545 -1414.764221 -1422.468149 -1311.961932
54025    gdb_54026              CC(=N)N(C=O)C1CC1       2.17580    1.547770    0.974580   0.8592   78.53 -0.2558 -0.0153  0.2405  1224.0752  0.158926 -419.220603 -419.211455 -419.210510 -419.254802  33.819 -1822.875994 -1834.021809 -1844.690090 -1694.465063
54026    gdb_54027              CC(=O)C(C=O)C1CC1       2.11228    1.290190    0.935080   1.8778   77.04 -0.2489 -0.0499  0.1990  1310.3276  0.155871 -423.041178 -423.031250 -423.030306 -423.077162  34.818 -1871.160302 -1881.817287 -1892.486195 -1744.229664
54027    gdb_54028              CC(=O)C(C=O)C1CN1       2.10895    1.303010    0.940940   2.2483   73.54 -0.2469 -0.0578  0.1890  1281.6798  0.144679 -439.079355 -439.069567 -439.068623 -439.115318  33.852 -1746.512542 -1756.368198 -1766.444110 -1625.946100
54028    gdb_54029              CC(=O)C(C=O)C1CO1       2.19243    1.290120    0.936550   1.9644   69.81 -0.2570 -0.0546  0.2024  1264.1748  0.131741 -458.961823 -458.952073 -458.951129 -458.998068  33.133 -1685.031092 -1694.022041 -1703.504957 -1571.379172
54029    gdb_54030              CC(=O)C(C=O)N1CC1       1.92709    1.604500    0.927750   4.1637   73.06 -0.2460 -0.0293  0.2167  1242.7385  0.143781 -439.069405 -439.059608 -439.058664 -439.105599  33.967 -1740.268827 -1750.118836 -1760.194748 -1619.847340
54030    gdb_54031              CC(=O)N(C=N)C1CC1       2.13438    1.588570    0.975850   2.7460   79.46 -0.2480 -0.0134  0.2346  1225.1355  0.158585 -419.222289 -419.212961 -419.212016 -419.256754  34.144 -1823.933975 -1834.966838 -1845.635118 -1695.689960
54031    gdb_54032              CC(=O)N(C=O)C1CC1       2.17959    1.567010    0.975830   1.6065   74.19 -0.2636 -0.0294  0.2343  1206.4398  0.146082 -439.121760 -439.112539 -439.111595 -439.156266  33.240 -1773.122061 -1783.333515 -1793.409427 -1651.641339
54032    gdb_54033              C1CC1N(C=O)C(=N)N       2.26899    1.548380    0.963340   1.0546   75.02 -0.2460 -0.0109  0.2350  1198.5486  0.148526 -435.277740 -435.268855 -435.267911 -435.311831  33.177 -1710.125805 -1720.547474 -1730.623386 -1588.024476
54033    gdb_54034              NC(=O)C(C=O)C1CC1       2.27079    1.333570    0.912500   1.6109   73.19 -0.2515 -0.0449  0.2067  1273.1610  0.146170 -439.115205 -439.105884 -439.104939 -439.150270  33.728 -1769.008739 -1779.157442 -1789.232727 -1647.878795
54034    gdb_54035              NC(=O)C(C=O)C1CN1       2.29278    1.345110    0.913620   2.0249   69.63 -0.2522 -0.0526  0.1996  1245.3379  0.135015 -455.153460 -455.144286 -455.143341 -455.188439  32.752 -1644.409925 -1653.761691 -1663.243980 -1529.603388
54035    gdb_54036              NC(=O)C(C=O)C1CO1       2.33467    1.351960    0.909330   0.9414   65.94 -0.2585 -0.0488  0.2096  1227.0440  0.122282 -475.036948 -475.027914 -475.026969 -475.071905  31.931 -1583.568535 -1592.119600 -1601.008892 -1475.485757
54036    gdb_54037              NC(=O)C(C=O)N1CC1       2.18556    1.437820    1.020550   3.1317   70.11 -0.2468 -0.0317  0.2152  1180.9983  0.134222 -455.149092 -455.139859 -455.138914 -455.183839  32.978 -1641.668966 -1650.983709 -1660.465998 -1526.716847
54037    gdb_54038              C1CC1N(C=N)C(=O)N       2.16837    1.626710    0.972990   2.9365   75.63 -0.2461 -0.0058  0.2403  1192.9361  0.148357 -435.285051 -435.276039 -435.275095 -435.319270  33.407 -1714.713523 -1725.055499 -1735.131411 -1592.692516
54038    gdb_54039              C1CC1N(C=O)C(=O)N       2.45332    1.388010    0.954570   1.5283   71.00 -0.2581 -0.0196  0.2385  1213.0535  0.135955 -455.191860 -455.183081 -455.182137 -455.225990  32.363 -1668.506270 -1678.105903 -1687.588819 -1553.166979
54039    gdb_54040               CC(=O)C(CC#C)C#C       2.15863    1.239570    0.919380   2.4186   80.72 -0.2477 -0.0240  0.2237  1305.3998  0.130878 -384.641241 -384.630932 -384.629988 -384.677238  36.547 -1757.214708 -1765.856134 -1775.339050 -1643.919213
54040    gdb_54041               CC(=O)C(CC#C)C#N       2.51197    1.135120    0.831700   2.3096   75.38 -0.2688 -0.0436  0.2252  1346.8952  0.120401 -400.747648 -400.737673 -400.736729 -400.783771  34.490 -1675.381887 -1683.343721 -1692.233641 -1568.542832
54041    gdb_54042               CC(=O)C(CC#N)C#C       2.17949    1.246140    0.917410   4.8285   75.63 -0.2627 -0.0373  0.2254  1278.8863  0.120587 -400.748888 -400.738940 -400.737996 -400.784724  34.445 -1676.159998 -1684.138775 -1693.028695 -1569.140848
54042    gdb_54043               CC(=O)C(CC#N)C#N       2.47387    1.138830    0.831160   4.4170   70.59 -0.2902 -0.0580  0.2322  1323.0318  0.110071 -416.852883 -416.843275 -416.842330 -416.888780  32.441 -1592.813625 -1600.116575 -1608.412871 -1492.210127
54043    gdb_54044               NC(=O)C(CC#C)C#C       2.26152    1.245110    0.899320   3.3656   77.23 -0.2494  0.0124  0.2618  1284.0800  0.120890 -400.712197 -400.702252 -400.701308 -400.748014  35.930 -1653.136065 -1661.116724 -1670.006644 -1546.104992
54044    gdb_54045               NC(=O)C(CC#C)C#N       2.50887    1.181250    0.830050   1.2399   72.02 -0.2688 -0.0005  0.2683  1306.7486  0.110633 -416.821436 -416.811879 -416.810935 -416.856776  33.805 -1573.080349 -1580.415302 -1588.712226 -1472.127329
54045    gdb_54046               NC(=O)C(CC#N)C#C       2.44182    1.185960    0.825320   5.2657   71.92 -0.2650  0.0028  0.2679  1305.8894  0.110719 -416.823040 -416.813533 -416.812588 -416.858246  33.733 -1574.086874 -1581.453202 -1589.749498 -1473.049767
54046    gdb_54047               CC(=N)N(CC#C)C=O       1.78002    1.576160    0.961520   4.3120   77.08 -0.2527 -0.0192  0.2336  1239.6706  0.133926 -417.999573 -417.989970 -417.989026 -418.034731  34.357 -1684.520300 -1693.603493 -1703.086409 -1570.082111
54047    gdb_54048               CC(=N)N(CC#N)C=O       1.91321    1.510650    0.929310   3.6551   72.89 -0.2823 -0.0385  0.2438  1233.5653  0.123698 -434.103228 -434.094084 -434.093139 -434.137930  32.218 -1600.960574 -1609.442613 -1618.331906 -1492.613615
54048    gdb_54049               CC(=O)C(CC#C)C=O       2.48801    1.106630    0.845130   1.4418   76.04 -0.2570 -0.0543  0.2026  1357.3972  0.130827 -421.821699 -421.811463 -421.810519 -421.857878  35.381 -1733.777874 -1742.464481 -1751.947397 -1620.340562
54049    gdb_54050               CC(=O)C(CC#N)C=O       2.48937    1.106810    0.841750   2.9331   71.07 -0.2736 -0.0681  0.2055  1333.4842  0.120460 -437.928142 -437.918267 -437.917323 -437.964156  33.346 -1651.967643 -1659.991601 -1668.881521 -1544.804166
54050    gdb_54051               CC(=O)N(CC#C)C=N       1.84605    1.549250    0.949700   1.7601   77.73 -0.2551 -0.0169  0.2382  1243.3139  0.133941 -418.004985 -417.995364 -417.994420 -418.039876  34.474 -1687.916379 -1696.988276 -1706.471192 -1573.310645
54051    gdb_54052               CC(=O)N(CC#C)C=O       1.97359    1.448490    0.953410   2.0974   72.85 -0.2706 -0.0372  0.2334  1235.8426  0.121464 -437.902066 -437.892496 -437.891551 -437.937401  33.599 -1635.604719 -1643.820066 -1652.709359 -1528.015163
54052    gdb_54053               CC(=O)N(CC#N)C=N       2.12926    1.379970    0.951420   5.7738   73.24 -0.2753 -0.0351  0.2403  1231.9364  0.123618 -434.110464 -434.101137 -434.100193 -434.145747  32.450 -1605.501229 -1613.868434 -1622.758354 -1497.518853
54053    gdb_54054               CC(=O)N(CC#N)C=O       1.94952    1.486910    0.955630   4.9031   68.06 -0.2875 -0.0522  0.2354  1207.6777  0.111058 -454.007546 -453.998329 -453.997385 -454.042771  31.566 -1553.190197 -1560.737875 -1569.034799 -1451.908989
54054    gdb_54055               C#CCN(C=O)C(=N)N       1.93882    1.565000    0.938510   4.9302   73.99 -0.2444 -0.0045  0.2399  1213.4059  0.123364 -434.060174 -434.050908 -434.049964 -434.094614  33.865 -1573.943802 -1582.349285 -1591.239205 -1465.432435
54055    gdb_54056             C(C#N)N(C=O)C(=N)N       1.95123    1.581820    0.939910   3.8759   68.94 -0.2615 -0.0201  0.2414  1186.5803  0.112857 -450.165084 -450.156131 -450.155187 -450.199432  31.904 -1491.171600 -1498.884313 -1507.181237 -1388.979876
54056    gdb_54057               NC(=O)C(CC#C)C=O       2.53179    1.143840    0.825770   1.4065   72.15 -0.2589 -0.0491  0.2098  1329.3310  0.121324 -437.896573 -437.886978 -437.886034 -437.931853  34.213 -1632.157812 -1640.357472 -1649.247392 -1524.533743
54057    gdb_54058               NC(=O)C(CC#N)C=O       2.52728    1.146560    0.825180   2.9745   67.14 -0.2747 -0.0637  0.2110  1302.8426  0.110915 -454.003382 -453.994115 -453.993171 -454.038600  32.215 -1550.577249 -1558.093552 -1566.390476 -1449.291649
54058    gdb_54059               C#CCN(C=N)C(=O)N       1.91896    1.569800    0.940850   2.5180   74.44 -0.2507  0.0030  0.2537  1215.2834  0.123876 -434.072350 -434.063138 -434.062194 -434.106657  33.652 -1581.584351 -1590.023720 -1598.913640 -1472.989526
54059    gdb_54060               C#CCN(C=O)C(=O)N       1.92525    1.570100    0.938490   4.4297   69.24 -0.2629 -0.0136  0.2493  1196.0620  0.111384 -453.970542 -453.961474 -453.960530 -454.004765  32.708 -1529.969853 -1537.611031 -1545.907955 -1428.059882
54060    gdb_54061             C(C#N)N(C=N)C(=O)N       2.16696    1.425230    0.955250   6.7287   69.13 -0.2713 -0.0233  0.2479  1192.5739  0.113262 -450.173150 -450.164090 -450.163146 -450.208057  31.895 -1496.233087 -1503.878657 -1512.175581 -1394.392141
54061    gdb_54062             C(C#N)N(C=O)C(=O)N       1.93287    1.585700    0.939550   2.8411   64.31 -0.2797 -0.0295  0.2501  1170.3972  0.100776 -470.074245 -470.065456 -470.064512 -470.108435  30.845 -1446.440248 -1453.367320 -1461.071248 -1350.886942
54062    gdb_54063               CC(=O)C(CC=O)C#C       2.14668    1.130920    0.831210   3.7026   75.86 -0.2521 -0.0351  0.2170  1383.5838  0.130541 -421.818479 -421.808015 -421.807070 -421.855956  35.497 -1731.757295 -1740.300830 -1749.783119 -1619.134490
54063    gdb_54064               CC(=O)C(CC=O)C#N       2.42544    1.071700    0.777610   3.7744   71.27 -0.2691 -0.0504  0.2188  1402.5109  0.120078 -437.924233 -437.914287 -437.913343 -437.960859  33.368 -1649.514711 -1657.494115 -1666.384035 -1542.735269
54064    gdb_54065               CC(=O)C(NC=O)C#C       2.09443    1.233770    0.938300   2.5906   72.87 -0.2577 -0.0381  0.2196  1284.5104  0.120501 -437.891458 -437.881460 -437.880516 -437.927856  34.367 -1628.948103 -1636.894877 -1645.784797 -1522.025590
54065    gdb_54066               CC(=O)C(OC=N)C#C       2.21631    1.151590    0.897310   2.5801   74.17 -0.2581 -0.0378  0.2203  1323.6446  0.119568 -437.854716 -437.844500 -437.843556 -437.891503  34.548 -1605.892167 -1613.702144 -1622.592064 -1499.213755
54066    gdb_54067               CC(=O)C(OC=N)C#N       2.24002    1.153060    0.896020   1.9718   69.26 -0.2803 -0.0579  0.2225  1303.4086  0.108896 -453.956817 -453.946863 -453.945919 -453.993911  32.679 -1521.357292 -1528.442497 -1536.739421 -1421.248899
54067    gdb_54068               CC(=O)C(OC=O)C#C       2.33311    1.250420    0.851120   5.8209   70.13 -0.2666 -0.0424  0.2242  1295.2344  0.107455 -457.756466 -457.746739 -457.745795 -457.791956  33.435 -1556.510347 -1563.738623 -1572.035547 -1455.755619
54068    gdb_54069               CC(=O)C(OC=O)C#N       2.07698    1.160080    0.896030   1.8253   65.12 -0.2859 -0.0664  0.2195  1291.9316  0.096707 -473.857801 -473.848077 -473.847133 -473.894911  31.642 -1471.494800 -1477.835778 -1485.539706 -1378.134011
54069    gdb_54070       NC(=[NH2+])C([N-]C=O)C#N       2.34937    1.137040    0.816060   6.1857   69.45 -0.2611 -0.0157  0.2454  1338.5931  0.111977 -450.159575 -450.150145 -450.149201 -450.195114  32.849 -1487.714652 -1495.128044 -1503.424968 -1386.270292
54070    gdb_54071       NC(=[NH2+])[C-](OC=N)C#N       2.18865    1.487580    0.954980   5.2240   74.78 -0.2068 -0.0030  0.2038  1184.7014  0.112675 -450.137281 -450.128068 -450.127124 -450.171389  33.269 -1473.724967 -1481.274528 -1489.571452 -1371.382641
54071    gdb_54072       NC(=[NH2+])[C-](OC=O)C#N       2.15005    1.291440    0.844270   6.4208   71.04 -0.2246 -0.0227  0.2018  1279.8389  0.099840 -470.039470 -470.030103 -470.029159 -470.074356  32.883 -1424.618622 -1431.182994 -1438.886922 -1329.502063
54072    gdb_54073               NC(=O)C(CC=O)C#C       2.48071    1.178670    0.832930   5.7277   73.33 -0.2414 -0.0095  0.2320  1314.5099  0.120882 -437.893529 -437.883778 -437.882834 -437.928944  34.693 -1630.247674 -1638.349443 -1647.239363 -1522.708319
54073    gdb_54074               NC(=O)C(CC=O)C#N       2.40862    1.103990    0.786900   3.4723   67.75 -0.2685 -0.0412  0.2272  1357.7993  0.110346 -453.998192 -453.988640 -453.987696 -454.034101  32.680 -1547.320477 -1554.657940 -1562.954864 -1446.468486
54074    gdb_54075               NC(=O)C(NC=O)C#C       2.24440    1.291710    0.909580   3.8392   68.85 -0.2547  0.0024  0.2571  1244.4601  0.110703 -453.963688 -453.954215 -453.953271 -453.999073  33.567 -1525.668907 -1533.055943 -1541.352867 -1424.488101
54075    gdb_54076               NC(=O)C(OC=N)C#C       2.30744    1.197580    0.863890   1.6837   70.28 -0.2574 -0.0018  0.2556  1301.7030  0.109716 -453.928739 -453.918910 -453.917966 -453.965062  33.882 -1503.738095 -1510.901737 -1519.198661 -1403.145892
54076    gdb_54077               NC(=O)C(OC=O)C#C       2.35157    1.280370    0.857590   6.5156   66.92 -0.2667 -0.0123  0.2544  1256.4885  0.097687 -473.830002 -473.820663 -473.819719 -473.865032  32.745 -1454.050677 -1460.633247 -1468.337175 -1359.384669
54077    gdb_54078       [O-]C(=O)C(NC=[NH2+])C#C       2.15550    0.873610    0.623720   3.0598   87.84 -0.1528 -0.0143  0.1385  1671.8243  0.106388 -453.921192 -453.909317 -453.908373 -453.961545  37.365 -1499.002284 -1504.882044 -1513.178968 -1400.938943
54078    gdb_54079       [O-]C(=O)C(NC=[NH2+])C#N       2.24140    0.870270    0.627700   7.4367   80.81 -0.1588 -0.0202  0.1387  1636.1753  0.097396 -470.030837 -470.019857 -470.018913 -470.069720  34.762 -1419.201337 -1424.753537 -1432.457465 -1326.592932
54079    gdb_54080               CC(=N)N(CC=O)C=O       1.84631    1.453550    0.893490   3.2173   72.45 -0.2551 -0.0438  0.2113  1278.2529  0.133708 -455.179417 -455.169791 -455.168847 -455.215253  33.271 -1660.698176 -1669.766308 -1679.249225 -1546.429415
54080    gdb_54081               CC(=O)C(CC=O)C=O       2.29673    1.025670    0.802380   1.5486   71.85 -0.2619 -0.0684  0.1934  1420.1380  0.130637 -458.996568 -458.986309 -458.985365 -459.033481  34.260 -1706.833893 -1715.505440 -1724.988356 -1593.601149
54081    gdb_54082       CC(=O)[C-](OC=[NH2+])C=O       2.29514    1.451410    0.936960   5.2991   73.45 -0.2129 -0.0430  0.1698  1214.9400  0.122596 -475.043317 -475.034349 -475.033405 -475.077626  32.007 -1587.565140 -1596.157620 -1605.047540 -1479.075736
54082    gdb_54083               CC(=O)N(CC=O)C=N       2.51268    1.167040    0.848030   5.2763   73.94 -0.2473 -0.0310  0.2162  1329.0545  0.133766 -455.185248 -455.175643 -455.174698 -455.220563  33.439 -1664.357181 -1673.438491 -1682.920780 -1549.761487
54083    gdb_54084               CC(=O)N(CC=O)C=O       1.99809    1.384480    0.863810   4.3782   68.83 -0.2593 -0.0478  0.2115  1285.9298  0.121318 -475.083067 -475.073606 -475.072662 -475.118220  32.511 -1612.508622 -1620.791741 -1629.681661 -1504.548836
54084    gdb_54085             C(C=O)N(C=O)C(=N)N       1.96713    1.434210    0.886540   3.9907   69.56 -0.2507 -0.0354  0.2154  1252.2922  0.122797 -471.238300 -471.228904 -471.227960 -471.273539  33.106 -1549.043617 -1557.366896 -1566.256816 -1440.777607
54085    gdb_54086               NC(=O)C(CC=O)C=O       2.28325    1.214750    0.872780   1.3482   66.96 -0.2606 -0.0489  0.2117  1285.7597  0.121121 -475.076901 -475.067375 -475.066431 -475.113247  32.879 -1608.639402 -1616.881733 -1625.771653 -1501.428234
54086    gdb_54087               NC(=O)C(NC=O)C=O       2.06090    1.538740    0.936890   1.5948   63.39 -0.2544 -0.0432  0.2112  1176.8848  0.111649 -491.150108 -491.141172 -491.140227 -491.184501  31.543 -1505.973282 -1513.696663 -1521.992959 -1403.913963
54087    gdb_54088               NC(=O)C(OC=N)C=O       2.52193    1.185910    0.873950   1.7889   65.55 -0.2577 -0.0472  0.2104  1273.0802  0.110067 -491.112341 -491.102888 -491.101944 -491.147568  32.566 -1482.274149 -1489.673108 -1497.970032 -1380.738173
54088    gdb_54089               NC(=O)C(OC=O)C=O       2.57845    1.173960    0.872620   2.5440   60.91 -0.2685 -0.0551  0.2134  1249.8520  0.097819 -511.014478 -511.005225 -511.004280 -511.049452  31.575 -1433.135175 -1439.771082 -1447.474383 -1338.178003
54089    gdb_54090             C(C=O)N(C=N)C(=O)N       2.02557    1.413520    0.872650   6.2252   70.37 -0.2429 -0.0202  0.2227  1266.3289  0.123462 -471.248464 -471.239141 -471.238197 -471.283554  32.834 -1555.421619 -1563.790706 -1572.680626 -1447.062109
54090    gdb_54091             C(C=O)N(C=O)C(=O)N       1.91869    1.620880    0.941410   2.6824   64.37 -0.2656 -0.0652  0.2004  1175.1475  0.111726 -491.150055 -491.141080 -491.140136 -491.184670  31.358 -1505.940024 -1513.638932 -1521.935856 -1404.020012
54091    gdb_54092             CC(=O)C1(C)C2CC1C2       2.65666    1.438370    1.313710   2.5645   82.44 -0.2341 -0.0087  0.2255  1105.8262  0.181277 -387.057157 -387.048120 -387.047175 -387.090904  34.459 -2017.520501 -2030.514330 -2042.368603 -1876.071187
54092    gdb_54093             CC(=O)C1(C)C2CC1O2       2.72212    1.432710    1.295030   2.1728   75.26 -0.2376 -0.0189  0.2187  1075.8422  0.156415 -422.972407 -422.963447 -422.962502 -423.006356  33.472 -1828.005881 -1839.270295 -1849.938575 -1699.798262
54093    gdb_54094             CC(=O)C1(C)C2CN1C2       2.70650    1.474220    1.355660   1.6284   79.10 -0.2369 -0.0152  0.2217  1069.2188  0.169506 -403.082950 -403.073953 -403.073009 -403.116902  33.737 -1885.101669 -1897.231418 -1908.493322 -1750.158369
54094    gdb_54095             CC(=O)C1(O)C2CC1C2       2.85612    1.509020    1.231690   2.9925   75.64 -0.2396 -0.0166  0.2230  1075.9983  0.157421 -422.986737 -422.977908 -422.976964 -423.020494  33.388 -1836.998085 -1848.344702 -1859.013610 -1708.669984
54095    gdb_54096             CC(=O)C1(O)C2CC1N2       2.83161    1.447130    1.289470   1.6130   72.06 -0.2299 -0.0259  0.2040  1052.4012  0.146388 -439.022542 -439.013926 -439.012981 -439.056244  32.443 -1710.861873 -1721.452970 -1731.528254 -1588.876633
54096    gdb_54097             CC(=O)C1(O)C2CC1O2       2.97480    1.519520    1.187190   1.2747   68.62 -0.2473 -0.0299  0.2174  1050.3795  0.133581 -458.904806 -458.896561 -458.895617 -458.938019  31.492 -1649.252412 -1659.187762 -1668.670678 -1533.697884
54097    gdb_54098             CC1(C2CC1C2)C(N)=O       2.72561    1.463570    1.324600   3.3326   78.96 -0.2363  0.0354  0.2716  1071.5890  0.170985 -403.130022 -403.121115 -403.120171 -403.163733  34.137 -1914.639773 -1926.825998 -1938.087902 -1779.545243
54098    gdb_54099     CC1(C2CC1[NH2+]2)C([O-])=O       2.85114    1.633010    1.182810   6.0361   72.12 -0.2487  0.0173  0.2660  1043.2351  0.148501 -439.052058 -439.044311 -439.043367 -439.084479  30.166 -1729.383429 -1740.519831 -1750.595743 -1606.594350
54099    gdb_54100             CC1(C2CC1O2)C(N)=O       2.84876    1.613770    1.173620   2.6534   72.33 -0.2391  0.0215  0.2606  1052.3560  0.147313 -439.045914 -439.037622 -439.036678 -439.079232  32.150 -1725.528013 -1736.322423 -1746.398335 -1603.301810
54100    gdb_54101             CC1(C2CN1C2)C(N)=O       2.78294    1.514750    1.365020   2.1738   75.60 -0.2392  0.0307  0.2699  1032.1430  0.159917 -419.158437 -419.149964 -419.149020 -419.191274  32.928 -1783.866270 -1795.435653 -1806.104561 -1654.600671
54101    gdb_54102      CC1(C2C[NH+]1C2)C([O-])=O       2.79344    1.584820    1.328520   9.7651   72.74 -0.1945  0.0208  0.2153  1010.8912  0.148034 -439.005711 -438.997673 -438.996729 -439.038349  30.893 -1700.300269 -1711.254066 -1721.329978 -1577.647360
54102    gdb_54103             NC(=O)C1(N)C2CC1N2       2.83610    1.482380    1.287250   3.3571   72.15 -0.2270  0.0215  0.2485  1035.1227  0.149265 -435.213862 -435.205407 -435.204463 -435.246987  32.638 -1670.041785 -1680.733283 -1690.809195 -1547.334283
54103    gdb_54104             NC(=O)C1(N)C2CC1O2       2.94178    1.554140    1.207240   2.3382   68.70 -0.2422  0.0155  0.2577  1027.4206  0.136625 -455.096782 -455.088773 -455.087829 -455.129248  31.652 -1608.843970 -1618.926784 -1628.409700 -1492.460503
54104    gdb_54105             NC(=O)C1(O)C2CC1C2       2.90503    1.560490    1.225410   2.4570   72.20 -0.2367  0.0180  0.2547  1041.7434  0.148193 -439.061813 -439.053630 -439.052686 -439.094528  32.313 -1735.504779 -1746.367587 -1756.443499 -1612.900188
54105    gdb_54106             NC(=O)C1(O)C2CC1N2       2.95491    1.556200    1.203200   3.4481   68.76 -0.2318  0.0104  0.2422  1028.5446  0.136692 -455.096250 -455.088092 -455.087148 -455.129123  31.685 -1608.510135 -1618.499451 -1627.982367 -1492.382064
54106    gdb_54107             NC(=O)C1(O)C2CC1O2       3.04766    1.569810    1.179310   1.8249   65.13 -0.2497  0.0120  0.2617  1016.1375  0.123913 -474.980218 -474.972416 -474.971472 -475.012993  30.641 -1547.969949 -1557.294105 -1566.184025 -1438.517947
54107    gdb_54108     [NH3+]C1(C2CC1C2)C([O-])=O       2.89229    1.570750    1.205280   4.8787   71.72 -0.2487  0.0100  0.2587  1042.9020  0.149446 -439.059303 -439.051644 -439.050700 -439.091531  30.581 -1733.929731 -1745.121354 -1755.197266 -1611.019543
54108    gdb_54109     NC1(C2CC1[NH2+]2)C([O-])=O       2.91592    1.648470    1.200190   5.1588   68.54 -0.2450  0.0115  0.2565  1013.6911  0.137654 -455.103455 -455.095890 -455.094946 -455.135516  29.620 -1613.031337 -1623.392766 -1632.875682 -1496.393729
54109    gdb_54110     [NH3+]C1(C2CC1O2)C([O-])=O       2.92548    1.575380    1.246710   5.9058   64.66 -0.2427  0.0043  0.2469  1000.9313  0.124159 -474.967055 -474.959338 -474.958394 -474.999337  30.059 -1539.710048 -1549.087543 -1557.977463 -1429.948684
54110    gdb_54111     OC1(C2CC1[NH2+]2)C([O-])=O       2.98943    1.663700    1.215850   4.7939   65.20 -0.2712  0.0026  0.2737   988.8804  0.125252 -474.991812 -474.984756 -474.983812 -475.023271  28.202 -1555.245288 -1565.037566 -1573.927486 -1444.967484
54111    gdb_54112             CC(=O)C1(C)C2CCC12       2.50303    1.557920    1.178990   2.6001   83.13 -0.2288 -0.0089  0.2198  1143.5541  0.181344 -387.083301 -387.074171 -387.073227 -387.117860  34.982 -2033.926096 -2046.861567 -2058.716467 -1892.986320
54112    gdb_54113             CC(=O)C1(C)C2CCN12       2.32840    1.621010    1.325900   1.0234   78.56 -0.2350 -0.0241  0.2109  1081.6605  0.169147 -403.121515 -403.112236 -403.111292 -403.155723  34.492 -1909.301554 -1921.254345 -1932.516249 -1774.518896
54113    gdb_54114             CC(=O)C1(C)C2COC12       2.24688    1.623410    1.372720   2.5961   74.90 -0.2331 -0.0135  0.2196  1058.3150  0.156800 -422.999325 -422.990175 -422.989230 -423.033427  33.671 -1844.897168 -1856.042355 -1866.710636 -1716.785558
54114    gdb_54115             CC(=O)C1(O)C2CCC12       2.65708    1.548900    1.166900   2.1940   76.44 -0.2285 -0.0134  0.2150  1106.0333  0.157380 -423.009433 -423.000570 -422.999626 -423.043020  33.963 -1851.240029 -1862.565311 -1873.234219 -1722.805252
54115    gdb_54116             CC(=O)C1(O)C2COC12       2.72073    1.567730    1.179790   2.8674   69.65 -0.2271 -0.0169  0.2102  1062.7450  0.133150 -458.921250 -458.912606 -458.911661 -458.954613  32.442 -1659.571170 -1669.256144 -1678.738432 -1544.110769
54116    gdb_54117             CC1(C2CCC12)C(N)=O       3.24817    1.277450    1.074550   3.1687   79.73 -0.2403  0.0347  0.2750  1180.0680  0.171093 -403.158749 -403.149707 -403.148763 -403.192430  34.643 -1932.666224 -1944.767735 -1956.029639 -1797.552869
54117    gdb_54118             CC1(C2CCN12)C(N)=O       3.23902    1.312050    1.120320   3.1962   75.87 -0.2335  0.0280  0.2615  1136.1158  0.159836 -419.201207 -419.192582 -419.191638 -419.234250  33.348 -1810.704830 -1822.178832 -1832.847740 -1681.568498
54118    gdb_54119     CC1(C2C[NH2+]C12)C([O-])=O       3.25664    1.305670    1.096110  13.8710   75.63 -0.1777 -0.0174  0.1603  1123.1640  0.147395 -439.017693 -439.009064 -439.008120 -439.051521  32.036 -1707.819082 -1718.402021 -1728.477933 -1585.912908
54119    gdb_54120             CC1(C2COC12)C(N)=O       3.36274    1.298040    1.084020   3.2649   72.56 -0.2371  0.0254  0.2625  1129.7434  0.147011 -439.074959 -439.066252 -439.065307 -439.108188  33.054 -1743.754012 -1754.288006 -1764.363290 -1621.471961
54120    gdb_54121             NC(=O)C1(O)C2CCC12       2.66137    1.595490    1.187940   2.5807   72.55 -0.2305  0.0269  0.2573  1064.9204  0.147850 -439.083562 -439.075196 -439.074252 -439.116233  32.993 -1749.152472 -1759.900446 -1769.976358 -1626.520271
54121    gdb_54122             NC(=O)C1(O)C2COC12       2.75725    1.606030    1.188440   3.6200   65.63 -0.2268  0.0211  0.2479  1025.9622  0.123604 -474.993669 -474.985550 -474.984606 -475.026241  31.407 -1556.410573 -1565.535809 -1574.425729 -1446.831186
54122    gdb_54123     [NH3+]C1(C2CCC12)C([O-])=O       3.33475    1.292880    1.094240   5.3861   71.68 -0.2448  0.0229  0.2677  1128.0090  0.148796 -439.091395 -439.083288 -439.082344 -439.124049  31.521 -1754.067750 -1764.978249 -1775.054161 -1631.424881
54123    gdb_54124     NC1(C2C[NH2+]C12)C([O-])=O       3.41664    1.331140    1.123470  12.5643   70.35 -0.1819  0.0005  0.1824  1082.1291  0.137736 -455.080937 -455.073102 -455.072158 -455.113323  30.177 -1598.901090 -1609.093091 -1618.576007 -1482.467422
54124    gdb_54125     [NH3+]C1(C2COC12)C([O-])=O       3.46507    1.313410    1.106330   4.4497   64.74 -0.2531  0.0121  0.2651  1076.9269  0.124965 -475.006861 -474.999110 -474.998166 -475.039159  29.756 -1564.688671 -1574.044831 -1582.934751 -1454.937347
54125    gdb_54126     OC1(C2C[NH2+]C12)C([O-])=O       3.52512    1.331930    1.134340  12.6133   66.17 -0.1937 -0.0110  0.1826  1061.8856  0.124957 -474.966701 -474.959108 -474.958164 -474.999015  28.813 -1539.487910 -1548.943216 -1557.833136 -1429.746626
54126    gdb_54127            CC(=O)C1(C)CC(=N)O1       2.78069    1.297420    1.082530   0.8682   73.63 -0.2515 -0.0297  0.2218  1165.8950  0.144735 -439.113373 -439.104005 -439.103061 -439.148198  34.154 -1767.859143 -1777.978353 -1788.054265 -1646.578596
54127    gdb_54128            CC(=O)C1(CC(=O)C1)C       3.00550    1.123200    1.014160   3.7824   76.45 -0.2448 -0.0224  0.2224  1245.4096  0.155629 -423.060779 -423.051219 -423.050275 -423.095747  35.175 -1883.460106 -1894.348015 -1905.016923 -1755.891919
54128    gdb_54129            CC(=O)C1(C)CC(=O)N1       2.85651    1.245370    1.027200   1.5897   72.97 -0.2464 -0.0273  0.2192  1189.2164  0.144838 -439.133271 -439.123780 -439.122836 -439.168000  34.646 -1780.345317 -1790.387343 -1800.463256 -1659.004529
54129    gdb_54130            CC(=O)C1(C)CC(=O)O1       2.80424    1.296380    1.079600   1.4154   68.60 -0.2610 -0.0348  0.2262  1145.4807  0.132658 -459.017765 -459.008548 -459.007604 -459.052582  33.159 -1720.135201 -1729.460612 -1738.943528 -1605.587198
54130    gdb_54131            CC(=O)C1(CC(=O)C1)O       3.28894    1.131170    0.992210   3.5001   69.76 -0.2497 -0.0302  0.2195  1211.2748  0.131617 -458.986984 -458.977588 -458.976644 -459.022043  34.188 -1700.819846 -1710.032934 -1719.515850 -1586.423701
54131    gdb_54132    CC1(CC(=[NH2+])N1)C([O-])=O       2.86478    1.236130    1.093920   6.3777   70.28 -0.2379  0.0090  0.2470  1156.1682  0.135141 -455.182135 -455.173073 -455.172128 -455.215987  33.647 -1662.403745 -1671.825793 -1681.308082 -1546.890006
54132    gdb_54133            CC1(CC(=N)O1)C(N)=O       2.87020    1.273230    1.115380   2.1360   70.08 -0.2510  0.0150  0.2660  1136.2875  0.134906 -455.188687 -455.179680 -455.178736 -455.222713  33.497 -1666.515184 -1675.971745 -1685.454661 -1551.110632
54133    gdb_54134            CC1(CC(=O)C1)C(=O)N       3.21909    1.153470    0.990750   5.1129   72.96 -0.2423 -0.0159  0.2265  1210.8219  0.145617 -439.133169 -439.123820 -439.122876 -439.167786  34.702 -1780.281311 -1790.412444 -1800.488356 -1658.870242
54134    gdb_54135            CC1(CC(=O)N1)C(N)=O       3.01473    1.218550    1.044690   2.1117   69.26 -0.2465  0.0137  0.2603  1161.6822  0.134966 -455.207599 -455.198478 -455.197533 -455.241693  33.911 -1678.382635 -1687.767659 -1697.249948 -1563.020753
54135    gdb_54136            CC1(CC(=O)O1)C(N)=O       2.87796    1.279600    1.115430   1.3274   65.00 -0.2598 -0.0014  0.2584  1113.4932  0.122933 -475.093289 -475.084480 -475.083535 -475.127164  32.432 -1618.923019 -1627.615274 -1636.504566 -1510.161277
54136    gdb_54137            C1C(=O)CC1(C(=O)N)O       3.37120    1.155240    1.000450   3.9514   66.04 -0.2494 -0.0276  0.2218  1169.0568  0.121385 -475.062212 -475.052957 -475.052013 -475.096962  33.810 -1599.421922 -1607.834308 -1616.724228 -1491.209250
54137    gdb_54138             CC(=O)C1(C)CC1(C)C       2.24591    1.329130    1.158000   2.5561   86.43 -0.2360 -0.0106  0.2253  1249.0201  0.201692 -388.309881 -388.298828 -388.297883 -388.345748  40.628 -2175.764466 -2189.270342 -2202.310606 -2022.274509
54138    gdb_54139             CC(=O)C1(C)CC1(C)O       2.31571    1.396300    1.118300   1.7641   79.98 -0.2394 -0.0129  0.2265  1204.0029  0.178287 -424.242213 -424.231666 -424.230722 -424.277136  39.317 -1996.968954 -2009.014617 -2020.869517 -1856.001567
54139    gdb_54140             CC(=O)C1(C)NC1(C)C       2.29772    1.335930    1.161090   2.5251   83.03 -0.2296 -0.0109  0.2187  1228.6538  0.190282 -404.357797 -404.346904 -404.345960 -404.393330  39.856 -2057.228016 -2069.945113 -2082.393009 -1909.905845
54140    gdb_54141             CC(=O)C1(C)OC1(C)C       2.33390    1.349040    1.158630   1.5014   79.22 -0.2388 -0.0186  0.2201  1211.5968  0.177059 -424.244834 -424.233809 -424.232865 -424.280789  39.445 -1998.613655 -2010.359368 -2022.214268 -1858.293857
54141    gdb_54142             CC(=O)C1(O)CC1(C)C       2.34779    1.397740    1.112460   2.1217   80.51 -0.2346 -0.0143  0.2203  1211.5681  0.178294 -424.243104 -424.232589 -424.231645 -424.277926  39.279 -1997.528064 -2009.593807 -2021.448707 -1856.497299
54142    gdb_54143             CC(=O)C1(O)CC1(C)O       2.43128    1.406210    1.111510   2.7033   73.81 -0.2380 -0.0135  0.2245  1164.2788  0.155087 -460.171962 -460.162062 -460.161118 -460.206130  37.478 -1816.552586 -1827.226514 -1837.895422 -1688.226368
54143    gdb_54144             CC1(C)CC1(C)C(N)=O       2.28682    1.347140    1.191440   3.1760   82.75 -0.2377  0.0309  0.2686  1206.9717  0.191901 -404.383510 -404.372854 -404.371910 -404.418652  39.916 -2073.363155 -2086.228972 -2098.676868 -1925.795628
54144    gdb_54145     CC1(C)CC1([NH3+])C([O-])=O       2.40117    1.422610    1.101020   5.3526   75.58 -0.2449  0.0197  0.2646  1177.5994  0.169855 -440.317444 -440.307840 -440.306896 -440.351313  36.738 -1895.572912 -1907.321136 -1918.583040 -1760.321505
54145    gdb_54146             CC1(C)CC1(O)C(N)=O       2.39354    1.423850    1.119140   2.7056   76.57 -0.2368  0.0269  0.2637  1175.3548  0.168624 -440.317125 -440.307033 -440.306089 -440.351287  38.446 -1895.372737 -1906.814736 -1918.076640 -1760.305190
54146    gdb_54147             CC1(C)NC1(C)C(N)=O       2.34786    1.346890    1.190740   2.2598   79.08 -0.2360  0.0216  0.2576  1188.7766  0.180417 -420.428426 -420.417881 -420.416937 -420.463554  39.111 -1952.944177 -1964.990468 -1976.845368 -1811.745240
54147    gdb_54148             CC1(C)OC1(C)C(N)=O       2.38893    1.388980    1.159070   2.1952   75.62 -0.2401  0.0250  0.2651  1174.6761  0.167447 -440.321554 -440.311017 -440.310073 -440.356536  38.659 -1898.151974 -1909.314732 -1920.576636 -1763.598984
54148    gdb_54149     CC1([NH3+])CC1(C)C([O-])=O       2.42091    1.457720    1.079670   6.3389   75.89 -0.2445  0.0282  0.2727  1175.3182  0.169865 -440.318925 -440.309366 -440.308421 -440.352855  36.330 -1896.502253 -1908.278714 -1919.539991 -1761.289124
54149    gdb_54150     CC1([NH3+])CC1(N)C([O-])=O       2.46214    1.468750    1.090800   5.3065   72.54 -0.2442  0.0248  0.2690  1147.5406  0.159219 -456.367966 -456.358578 -456.357634 -456.401676  35.769 -1778.671750 -1789.666336 -1800.335244 -1649.697943
54150    gdb_54151     CC1([NH3+])CC1(O)C([O-])=O       2.48926    1.491210    1.111760   5.3065   69.37 -0.2457  0.0138  0.2595  1118.9323  0.146436 -476.250646 -476.241694 -476.240750 -476.283743  34.624 -1717.323333 -1727.702959 -1737.778871 -1594.702427
54151    gdb_54152             CC1(O)CC1(C)C(N)=O       2.40099    1.440610    1.081510   3.3030   76.24 -0.2353  0.0303  0.2656  1180.6150  0.169057 -440.313806 -440.303931 -440.302987 -440.347884  37.947 -1893.290034 -1904.868203 -1916.130107 -1758.169776
54152    gdb_54153     CC1(O)CC1([NH3+])C([O-])=O       2.47258    1.480870    1.122390   5.2741   68.61 -0.2378  0.0076  0.2454  1117.3679  0.146479 -476.249812 -476.240790 -476.239846 -476.283040  34.845 -1716.799991 -1727.135691 -1737.211603 -1594.261288
54153    gdb_54154             CC1(O)CC1(O)C(N)=O       2.46158    1.487520    1.135500   4.0392   69.83 -0.2287  0.0156  0.2443  1116.3285  0.145440 -476.248452 -476.239045 -476.238101 -476.281888  36.390 -1715.946578 -1726.040688 -1736.116600 -1593.538398
54154    gdb_54155              CC(=O)C1(C)CC1C#C       2.14311    1.435730    1.093850   2.6314   83.35 -0.2403 -0.0156  0.2247  1194.6815  0.155661 -385.870318 -385.860425 -385.859481 -385.904882  36.799 -1900.619967 -1911.299543 -1921.968451 -1773.054290
54155    gdb_54156              CC(=O)C1(C)CC1C#N       2.16144    1.456110    1.099210   4.0819   77.62 -0.2569 -0.0310  0.2259  1164.8937  0.145458 -401.976994 -401.967491 -401.966547 -402.011356  34.640 -1818.955946 -1828.991070 -1839.066982 -1697.640886
54156    gdb_54157              CC(=O)C1(C)NC1C#C       2.15089    1.449470    1.115910   2.4509   79.57 -0.2386 -0.0194  0.2191  1169.8793  0.144003 -401.911536 -401.901706 -401.900762 -401.946230  35.992 -1777.880462 -1787.710390 -1797.786302 -1656.773735
54157    gdb_54158              CC(=O)C1(C)NC1C#N       2.18376    1.462930    1.112690   4.4476   74.05 -0.2555 -0.0357  0.2198  1143.5990  0.133557 -418.016545 -418.007006 -418.006061 -418.051368  33.983 -1695.170383 -1704.293736 -1713.776025 -1580.521979
54158    gdb_54159              CC(=O)C1(C)OC1C#C       2.17697    1.466060    1.128130   1.5222   75.59 -0.2487 -0.0294  0.2193  1147.4827  0.130926 -421.794113 -421.784273 -421.783328 -421.828895  35.419 -1716.467411 -1725.402511 -1734.884800 -1602.153469
54159    gdb_54160              CC(=O)C1(C)OC1C#N       2.19771    1.484290    1.130230   2.9802   70.22 -0.2650 -0.0470  0.2180  1120.0074  0.120445 -437.896937 -437.887384 -437.886439 -437.931765  33.438 -1632.386225 -1640.612240 -1649.501533 -1524.478522
54160    gdb_54161              CC(=O)C1(O)CC1C#C       2.22497    1.462880    1.121380   2.5205   76.14 -0.2369 -0.0204  0.2165  1145.0035  0.131495 -421.795450 -421.785729 -421.784785 -421.830020  35.742 -1717.306390 -1726.316165 -1735.799081 -1602.859416
54161    gdb_54162              CC(=O)C1(O)CC1C#N       2.25804    1.469080    1.124380   6.0351   70.68 -0.2571 -0.0368  0.2203  1119.1535  0.121191 -437.901664 -437.892293 -437.891348 -437.936105  33.650 -1635.352460 -1643.692682 -1652.581975 -1527.201911
54162    gdb_54163              CC1(CC1C#C)C(N)=O       3.13062    1.102340    0.971990   3.4914   80.31 -0.2442  0.0144  0.2586  1256.8247  0.145290 -401.946736 -401.936850 -401.935906 -401.981547  36.428 -1799.968778 -1809.763566 -1819.839478 -1678.935470
54163    gdb_54164              CC1(CC1C#N)C(N)=O       3.14810    1.110390    0.976640   4.7704   74.45 -0.2657 -0.0030  0.2626  1225.7226  0.135255 -418.054341 -418.044972 -418.044028 -418.088581  34.168 -1718.887713 -1728.117743 -1737.600659 -1603.873471
54164    gdb_54165              CC1(NC1C#C)C(N)=O       3.20546    1.104290    0.974440   3.7391   76.87 -0.2479  0.0019  0.2498  1238.1024  0.134121 -417.988535 -417.978898 -417.977954 -418.022863  35.434 -1677.593856 -1686.655713 -1696.138629 -1562.634834
54165    gdb_54166              CC1(NC1C#N)C(N)=O       3.22234    1.111230    0.977610   5.2068   71.06 -0.2763 -0.0167  0.2596  1208.4093  0.123901 -434.094506 -434.085312 -434.084367 -434.128518  33.275 -1595.487441 -1603.938104 -1612.827397 -1486.707500
54166    gdb_54167              CC1(OC1C#C)C(N)=O       3.30222    1.095510    0.978210   2.0279   72.75 -0.2486 -0.0058  0.2429  1223.2986  0.121267 -437.869712 -437.860299 -437.859354 -437.903832  34.583 -1615.302292 -1623.616159 -1632.505452 -1506.950313
54167    gdb_54168              CC1(OC1C#N)C(N)=O       3.31459    1.101350    0.981370   3.8113   67.15 -0.2671 -0.0274  0.2397  1194.4627  0.110840 -453.972454 -453.963388 -453.962444 -454.006418  32.577 -1531.169651 -1538.812083 -1547.109007 -1429.097154
54168    gdb_54169              NC(=O)C1(N)CC1C#N       2.40272    1.451040    1.094090   7.2294   71.12 -0.2458  0.0052  0.2510  1115.5278  0.124449 -434.095901 -434.086826 -434.085881 -434.129751  33.556 -1596.362816 -1604.888153 -1613.777445 -1487.481219
54169    gdb_54170              NC(=O)C1(O)CC1C#C       2.27953    1.473000    1.128700   3.0853   72.31 -0.2378  0.0169  0.2547  1112.6477  0.121861 -437.868794 -437.859548 -437.858603 -437.902558  34.897 -1614.726239 -1623.144900 -1632.034192 -1506.150867
54170    gdb_54171              NC(=O)C1(O)CC1C#N       2.30625    1.483310    1.135390   6.4317   66.99 -0.2581  0.0001  0.2582  1084.9200  0.111629 -453.975483 -453.966616 -453.965672 -454.009068  32.749 -1533.070375 -1540.837682 -1549.134606 -1430.760053
54171    gdb_54172      [NH3+]C1(CC1C#C)C([O-])=O       3.17906    1.134510    0.999710   4.9563   72.27 -0.2530 -0.0026  0.2504  1193.5034  0.123264 -437.876543 -437.867734 -437.866790 -437.910091  33.085 -1619.588806 -1628.281689 -1637.171609 -1510.877892
54172    gdb_54173              CC(=O)C1(C)CC1C=O       2.19233    1.258760    1.057690   4.2010   77.91 -0.2414 -0.0359  0.2055  1246.4087  0.155869 -423.051359 -423.041539 -423.040594 -423.086445  35.524 -1877.548971 -1888.273727 -1898.942008 -1750.054830
54173    gdb_54174              CC(=O)C1(C)CN1C=O       3.14824    1.093880    0.938640   1.0002   74.65 -0.2501 -0.0347  0.2154  1270.8898  0.144216 -439.103136 -439.093322 -439.092378 -439.138387  34.563 -1761.435333 -1771.274674 -1781.350586 -1640.422105
54174    gdb_54175              CC(=O)C1(C)NC1C=O       2.13357    1.257170    1.086170   3.8119   74.40 -0.2515 -0.0399  0.2116  1222.7396  0.143810 -439.089390 -439.079433 -439.078489 -439.124898  35.018 -1752.809595 -1762.559202 -1772.635114 -1631.957636
54175    gdb_54176              CC(=O)C1(C)OC1C=O       2.17005    1.270340    1.092730   2.6043   70.66 -0.2604 -0.0521  0.2083  1201.1425  0.130706 -458.970426 -458.960483 -458.959538 -459.005941  34.462 -1690.429552 -1699.299392 -1708.781681 -1576.319551
54176    gdb_54177              CC(=O)C1(O)CC1C=O       2.32264    1.249170    1.046140   4.6642   71.13 -0.2431 -0.0402  0.2029  1209.3365  0.131706 -458.975416 -458.965742 -458.964798 -459.010397  34.580 -1693.560822 -1702.599462 -1712.082378 -1579.115731
54177    gdb_54178              CC1(CC1C=O)C(N)=O       2.79076    1.055340    0.958730   4.7990   74.89 -0.2501 -0.0292  0.2208  1288.6937  0.145697 -439.123561 -439.113952 -439.113008 -439.158249  35.050 -1774.252205 -1784.220185 -1794.296097 -1652.885689
54178    gdb_54179      CC1(CN1C=[NH2+])C([O-])=O       2.70971    1.644810    1.192150   2.4740   68.08 -0.2590  0.0038  0.2628  1045.5031  0.136531 -455.166131 -455.157874 -455.156929 -455.198670  31.418 -1652.361091 -1662.288284 -1671.770572 -1536.023433
54179    gdb_54180              CC1(CN1C=O)C(N)=O       3.33968    1.092640    0.949510   1.5342   70.86 -0.2501 -0.0168  0.2333  1235.5799  0.134320 -455.177571 -455.168163 -455.167219 -455.211984  33.898 -1659.539794 -1668.744724 -1678.227640 -1544.378088
54180    gdb_54181              CC1(NC1C=O)C(N)=O       2.82135    1.062870    0.980550   4.3628   71.20 -0.2512 -0.0396  0.2116  1259.2536  0.134246 -455.167385 -455.157880 -455.156936 -455.201956  34.243 -1653.147988 -1662.292049 -1671.774965 -1538.085427
54181    gdb_54182              CC1(OC1C=O)C(N)=O       3.37466    1.110700    0.983400   2.8122   67.20 -0.2567 -0.0567  0.2001  1200.5552  0.121375 -475.045943 -475.036629 -475.035685 -475.080180  33.334 -1589.212978 -1597.588341 -1606.478261 -1480.678394
54182    gdb_54183              NC(=O)C1(O)CC1C=O       2.36721    1.270880    1.054960   5.1084   67.33 -0.2399 -0.0225  0.2174  1171.1783  0.122120 -475.050225 -475.041037 -475.040093 -475.084363  33.689 -1591.899972 -1600.354400 -1609.244320 -1483.303264
54183    gdb_54184             CC(=O)C1(C)CC2CC12       2.46441    1.435630    1.283070   2.6124   81.80 -0.2316 -0.0076  0.2241  1129.3725  0.180761 -387.084300 -387.074977 -387.074033 -387.118388  35.318 -2034.552978 -2047.367339 -2059.222239 -1893.317645
54184    gdb_54185             CC(=O)C1(C)CC2CN12       2.41511    1.512790    1.393570   1.3377   78.42 -0.2377 -0.0182  0.2195  1071.3037  0.169071 -403.126408 -403.117245 -403.116301 -403.160348  34.524 -1912.371956 -1924.397538 -1935.659442 -1777.421125
54185    gdb_54186             CC(=O)C1(C)CC2NC12       2.43272    1.538610    1.253810   3.3400   78.85 -0.2265 -0.0048  0.2217  1098.5614  0.169655 -403.123458 -403.114487 -403.113543 -403.157293  34.404 -1910.520804 -1922.666868 -1933.928772 -1775.504085
54186    gdb_54187             CC(=O)C1(C)CC2OC12       2.48701    1.563710    1.230940   2.8933   74.92 -0.2374 -0.0131  0.2243  1080.7263  0.156892 -423.007388 -422.998515 -422.997571 -423.040994  33.682 -1849.956773 -1861.275780 -1871.944688 -1721.533918
54187    gdb_54188             CC(=O)C1(C)CN2CC12       2.57992    1.456370    1.238420   2.2954   78.28 -0.2309 -0.0161  0.2148  1113.8621  0.169096 -403.121009 -403.111762 -403.110818 -403.155329  34.399 -1908.984034 -1920.956906 -1932.218810 -1774.271657
54188    gdb_54189             CC(=O)C1(C)OC2CC12       2.46999    1.480280    1.369510   1.9027   74.68 -0.2341 -0.0156  0.2184  1068.3254  0.156064 -423.005783 -422.996608 -422.995664 -423.040060  34.142 -1848.949621 -1860.079121 -1870.748029 -1720.947825
54189    gdb_54190             CC(=O)C1(O)CC2CC12       2.63969    1.494390    1.246150   2.9317   75.17 -0.2331 -0.0138  0.2193  1086.0804  0.157184 -423.013346 -423.004428 -423.003484 -423.046934  34.097 -1853.695471 -1864.986241 -1875.655149 -1725.261322
54190    gdb_54191             CC(=O)C1(O)CC2NC12       2.61845    1.550590    1.211960   2.8552   72.41 -0.2389 -0.0233  0.2156  1063.1919  0.146193 -439.055911 -439.047420 -439.046476 -439.088951  32.723 -1731.801221 -1742.470756 -1752.546668 -1609.400570
54191    gdb_54192             CC(=O)C1(O)CC2OC12       2.63654    1.574510    1.220810   1.8133   68.38 -0.2555 -0.0310  0.2245  1039.3124  0.133350 -458.939729 -458.931288 -458.930344 -458.972824  32.014 -1671.166909 -1680.979267 -1690.462183 -1555.538335
54192    gdb_54193             CC(=O)C1(O)CN2CC12       2.74459    1.486530    1.225460   2.0167   71.35 -0.2355 -0.0239  0.2116  1071.2568  0.145540 -439.049085 -439.040296 -439.039352 -439.082698  33.153 -1727.517844 -1738.000382 -1748.076294 -1605.476756
54193    gdb_54194             CC1(CC2CC12)C(N)=O       2.86293    1.300570    1.246600   3.1839   78.23 -0.2410  0.0317  0.2727  1126.4114  0.170326 -403.156260 -403.147031 -403.146086 -403.190317  35.118 -1931.104354 -1943.088521 -1954.349798 -1796.226942
54194    gdb_54195             CC1(CC2CN12)C(N)=O       2.86715    1.393210    1.284380   2.9693   75.08 -0.2341  0.0367  0.2708  1074.7718  0.159257 -419.201982 -419.193219 -419.192275 -419.235484  33.712 -1811.191149 -1822.578555 -1833.247463 -1682.342844
54195    gdb_54196             CC1(CC2NC12)C(N)=O       2.91076    1.306590    1.252020   2.4452   74.91 -0.2298  0.0306  0.2604  1101.7346  0.158923 -419.196283 -419.187193 -419.186249 -419.230234  34.346 -1807.614976 -1818.797186 -1829.466094 -1679.048422
54196    gdb_54197             CC1(CC2OC12)C(N)=O       2.93786    1.304790    1.256380   3.6713   70.88 -0.2485  0.0241  0.2725  1082.4278  0.146052 -439.079629 -439.070622 -439.069678 -439.113645  33.627 -1746.684479 -1757.030220 -1767.106132 -1624.896277
54197    gdb_54198     CC1([NH2+]C2CC12)C([O-])=O       2.85587    1.418540    1.259590   4.9762   70.97 -0.2439  0.0208  0.2647  1061.3475  0.148088 -439.084837 -439.076757 -439.075813 -439.117390  31.302 -1749.952546 -1760.879988 -1770.955900 -1627.246299
54198    gdb_54199             CC1(OC2CC12)C(N)=O       2.87496    1.416460    1.284910   2.4933   71.28 -0.2329  0.0310  0.2639  1058.9994  0.146602 -439.082507 -439.073856 -439.072912 -439.115602  33.265 -1748.490450 -1759.059584 -1769.135496 -1626.124313
54199    gdb_54200             NC(=O)C1(N)CN2CC12       2.70196    1.534920    1.245280   3.3099   71.36 -0.2267  0.0228  0.2495  1047.7445  0.148879 -435.243989 -435.235548 -435.234603 -435.276824  32.906 -1688.946749 -1699.647032 -1709.722317 -1566.057269
54200    gdb_54201             NC(=O)C1(O)CC2CC12       2.70717    1.533410    1.240170   3.2216   71.64 -0.2334  0.0281  0.2614  1052.5736  0.147405 -439.088084 -439.079552 -439.078608 -439.121002  33.385 -1751.990068 -1762.633875 -1772.709787 -1629.512861
54201    gdb_54202             NC(=O)C1(O)CC2NC12       2.69868    1.503020    1.272070   4.6586   68.58 -0.2228  0.0249  0.2477  1034.9681  0.135697 -455.119851 -455.111444 -455.110500 -455.152795  32.637 -1623.319975 -1633.153041 -1642.635957 -1507.236457
54202    gdb_54203             NC(=O)C1(O)CC2OC12       2.72981    1.531860    1.272870   4.5440   64.61 -0.2375  0.0181  0.2556  1012.0895  0.122781 -475.003687 -474.995298 -474.994354 -475.036705  32.015 -1562.696958 -1571.652766 -1580.542686 -1453.397440
54203    gdb_54204             NC(=O)C1(O)CN2CC12       2.80739    1.528790    1.224170   2.9756   67.80 -0.2358  0.0188  0.2546  1035.7450  0.135778 -455.124221 -455.115814 -455.114870 -455.157129  32.457 -1626.062189 -1635.895255 -1645.378171 -1509.956081
54204    gdb_54205     [NH3+]C1(CC2CC12)C([O-])=O       2.92433    1.424290    1.194190   4.8279   70.95 -0.2487  0.0192  0.2680  1073.9405  0.148789 -439.088634 -439.080584 -439.079640 -439.121275  31.501 -1752.335198 -1763.281465 -1773.357377 -1629.684171
54205    gdb_54206     [NH3+]C1(CC2NC12)C([O-])=O       2.99693    1.423370    1.197130   3.9447   67.58 -0.2521  0.0147  0.2668  1050.6943  0.137493 -455.129587 -455.121733 -455.120789 -455.162037  30.577 -1629.429402 -1639.609481 -1649.092397 -1513.035896
54206    gdb_54207     [NH3+]C1(CC2OC12)C([O-])=O       3.01642    1.428210    1.199700   3.2149   63.68 -0.2610  0.0062  0.2671  1031.2308  0.124559 -475.011521 -475.003711 -475.002767 -475.044005  29.964 -1567.612863 -1576.932000 -1585.821920 -1457.978256
54207    gdb_54208     [NH3+]C1(CN2CC12)C([O-])=O       3.09323    1.408730    1.181200   5.5125   67.52 -0.2463  0.0087  0.2550  1057.8817  0.136879 -455.121937 -455.113932 -455.112988 -455.154652  30.759 -1624.628959 -1634.714283 -1644.197199 -1508.401742
54208    gdb_54209              CC(=O)C1(C)CC=CC1       2.70577    1.285560    1.175950   2.4890   82.80 -0.2377 -0.0089  0.2288  1180.6270  0.181128 -387.128244 -387.118771 -387.117827 -387.162885  35.416 -2062.128233 -2074.848468 -2086.703368 -1921.239913
54209    gdb_54210              CC(=O)C1(C)CN=CO1       2.56395    1.423100    1.305180   2.2683   71.46 -0.2444 -0.0247  0.2197  1072.4801  0.146003 -439.125239 -439.116151 -439.115206 -439.160294  32.736 -1775.305165 -1785.600077 -1795.675362 -1654.168945
54210    gdb_54211              CC(=O)C1(O)CC=CC1       2.98346    1.289080    1.172370   2.4877   76.38 -0.2401 -0.0143  0.2258  1139.0473  0.157426 -423.058432 -423.049334 -423.048390 -423.093128  34.212 -1881.987342 -1893.165160 -1903.834068 -1754.248473
54211    gdb_54212              CC1(CC=CC1)C(N)=O       2.75106    1.302940    1.196390   3.2738   79.16 -0.2377  0.0270  0.2646  1143.7794  0.170705 -403.200958 -403.191531 -403.190587 -403.235823  35.160 -1959.152751 -1971.012672 -1982.274576 -1824.782367
54212    gdb_54213       CC1(C[NH+]=CN1)C([O-])=O       2.54249    1.451360    1.379540   5.3475   68.94 -0.2352  0.0036  0.2388  1026.4729  0.137039 -455.200248 -455.191899 -455.190954 -455.233373  31.108 -1673.769816 -1683.639277 -1693.121566 -1557.799878
54213    gdb_54214              CC1(CN=CO1)C(N)=O       2.62977    1.438510    1.336160   3.1438   67.90 -0.2451  0.0144  0.2595  1035.7291  0.136181 -455.200199 -455.191487 -455.190543 -455.234010  32.128 -1673.739068 -1683.380744 -1692.863660 -1558.199601
54214    gdb_54215              NC(=O)C1(O)CC=CC1       3.01266    1.318350    1.191860   2.9394   72.75 -0.2390  0.0162  0.2552  1098.3215  0.147427 -439.134202 -439.125352 -439.124407 -439.168263  33.698 -1780.929528 -1791.373788 -1801.449072 -1659.169564
54215    gdb_54216      [NH3+]C1(CC=CC1)C([O-])=O       2.92488    1.323510    1.194290   4.8592   71.93 -0.2484  0.0097  0.2581  1094.9760  0.149083 -439.132217 -439.124020 -439.123076 -439.165160  31.632 -1779.683922 -1790.537946 -1800.613858 -1657.222404
54216    gdb_54217              CC(=O)C1(C)CCC1=O       2.11236    1.501100    1.321780   1.9201   76.71 -0.2411 -0.0433  0.1978  1106.8227  0.155989 -423.063603 -423.053844 -423.052900 -423.099005  35.096 -1885.232191 -1895.995226 -1906.664134 -1757.936343
54217    gdb_54218              CC(=O)C1(C)CNC1=O       2.18185    1.497160    1.319110   2.5156   73.01 -0.2445 -0.0230  0.2215  1083.8364  0.145641 -439.133113 -439.123559 -439.122615 -439.167681  34.251 -1780.246171 -1790.248664 -1800.324576 -1658.804354
54218    gdb_54219              CC(=O)C1(C)COC1=N       2.22008    1.479900    1.307660   2.0310   73.19 -0.2536 -0.0277  0.2259  1088.7855  0.145604 -439.108166 -439.098824 -439.097880 -439.142502  33.745 -1764.591704 -1774.727229 -1784.803141 -1643.004305
54219    gdb_54220              CC(=O)C1(C)COC1=O       2.23519    1.479470    1.311330   3.2284   68.42 -0.2604 -0.0384  0.2219  1070.6825  0.133617 -459.012017 -459.002810 -459.001866 -459.046321  32.701 -1716.528279 -1725.859966 -1735.342882 -1601.658364
54220    gdb_54221              CC(=O)C1(C)NCC1=O       2.19794    1.419690    1.336970   4.0354   73.26 -0.2349 -0.0424  0.1924  1097.9037  0.144342 -439.099849 -439.090162 -439.089218 -439.135065  34.552 -1759.372711 -1769.291746 -1779.367658 -1638.337520
54221    gdb_54222              CC(=O)C1(C)OCC1=O       2.19024    1.470090    1.339310   2.9798   69.85 -0.2465 -0.0523  0.1942  1074.1464  0.131563 -458.981121 -458.971560 -458.970616 -459.016080  33.696 -1697.140761 -1706.250309 -1715.733225 -1582.681864
54222    gdb_54223              CC(=O)C1(O)CCC1=O       2.27923    1.530210    1.284920   1.0283   69.97 -0.2481 -0.0459  0.2022  1065.8832  0.132479 -458.988784 -458.979505 -458.978561 -459.023033  33.765 -1701.949363 -1711.235868 -1720.718784 -1587.044935
54223    gdb_54224              CC(=O)C1(O)CNC1=N       2.26569    1.518730    1.323370   2.8739   70.66 -0.2391 -0.0226  0.2165  1058.8117  0.133875 -455.150692 -455.141291 -455.140347 -455.185014  34.119 -1642.672980 -1651.882302 -1661.365218 -1527.454170
54224    gdb_54225              CC(=O)C1(O)CNC1=O       2.28096    1.486810    1.333990   2.1284   66.14 -0.2455 -0.0321  0.2135  1045.2720  0.121574 -475.055416 -475.045954 -475.045010 -475.090183  33.255 -1595.157371 -1603.439862 -1612.329782 -1486.955367
54225    gdb_54226              CC(=O)C1(O)COC1=N       2.30696    1.488710    1.332350   1.8615   66.31 -0.2524 -0.0367  0.2157  1044.8867  0.121551 -475.030902 -475.021672 -475.020728 -475.065329  32.761 -1579.774615 -1588.202689 -1597.092609 -1471.359258
54226    gdb_54227              CC(=O)C1(O)COC1=O       2.32077    1.469840    1.345920   3.1404   61.84 -0.2651 -0.0499  0.2152  1029.1942  0.109426 -494.932603 -494.923499 -494.922555 -494.967106  31.758 -1530.362047 -1537.980633 -1546.277557 -1428.731944
54227    gdb_54228              CC1(CCC1=O)C(N)=O       2.24742    1.522070    1.269460   1.6507   72.79 -0.2416 -0.0362  0.2054  1082.6027  0.146286 -439.137462 -439.128199 -439.127255 -439.171763  34.163 -1782.975207 -1793.160306 -1803.236218 -1661.365846
54228    gdb_54229      CC1(CNC1=[NH2+])C([O-])=O       2.20088    1.634950    1.369390   8.3578   72.80 -0.2068 -0.0331  0.1737  1021.5826  0.134730 -455.162074 -455.153184 -455.152240 -455.195605  32.863 -1649.815287 -1659.345267 -1668.828183 -1534.100118
54229    gdb_54230              CC1(CNC1=O)C(N)=O       2.28201    1.540580    1.296360   1.6779   68.99 -0.2456  0.0105  0.2561  1050.3495  0.135969 -455.207927 -455.198846 -455.197902 -455.241801  33.261 -1678.588458 -1687.998582 -1697.481498 -1563.088523
54230    gdb_54231              CC1(COC1=N)C(N)=O       2.32304    1.518730    1.289540   1.3236   69.44 -0.2521  0.0054  0.2575  1054.7254  0.135833 -455.184025 -455.175096 -455.174152 -455.217797  32.858 -1663.589737 -1673.095244 -1682.578160 -1548.025797
54231    gdb_54232              CC1(COC1=O)C(N)=O       2.33256    1.518520    1.298550   1.5564   64.59 -0.2602 -0.0098  0.2503  1035.9103  0.123773 -475.086693 -475.077865 -475.076920 -475.120466  31.907 -1614.783970 -1623.464302 -1632.353594 -1505.958222
54232    gdb_54233              CC1(NCC1=O)C(N)=O       2.17925    1.556210    1.356700   1.3372   69.36 -0.2442 -0.0408  0.2034  1044.0573  0.134824 -455.177540 -455.168351 -455.167407 -455.211629  33.541 -1659.520342 -1668.862696 -1678.345612 -1544.155322
54233    gdb_54234              CC1(OCC1=O)C(N)=O       2.24137    1.504490    1.351630   4.0158   66.05 -0.2466 -0.0421  0.2045  1038.7405  0.121878 -475.056203 -475.047100 -475.046156 -475.090311  32.874 -1595.651221 -1604.158988 -1613.048908 -1487.035688
54234    gdb_54235              NC(=N)C1(O)COC1=O       2.32747    1.541760    1.336080   3.3371   62.35 -0.2609 -0.0238  0.2370  1009.8467  0.112377 -491.100876 -491.092321 -491.091377 -491.134233  31.393 -1475.079759 -1483.042220 -1491.339144 -1372.370341
54235    gdb_54236              NC(=O)C1(N)CNC1=O       2.35854    1.540640    1.281920   0.9659   65.74 -0.2351  0.0061  0.2412  1031.2382  0.125028 -471.249634 -471.240592 -471.239648 -471.283773  32.869 -1556.155804 -1564.701222 -1573.591142 -1447.199534
54236    gdb_54237              NC(=O)C1(N)COC1=N       2.40289    1.517820    1.276270   1.4085   66.26 -0.2413 -0.0004  0.2409  1035.6258  0.124941 -471.225705 -471.216850 -471.215906 -471.259679  32.400 -1541.140141 -1549.802903 -1558.692823 -1432.080332
54237    gdb_54238              NC(=O)C1(N)COC1=O       2.41355    1.517010    1.282990   1.7223   61.37 -0.2492 -0.0158  0.2333  1017.4010  0.112806 -491.127401 -491.118619 -491.117675 -491.161475  31.497 -1491.724435 -1499.544452 -1507.841376 -1389.464941
54238    gdb_54239              NC(=O)C1(O)CCC1=O       2.35952    1.542680    1.288270   1.9338   65.99 -0.2491 -0.0335  0.2156  1033.6123  0.122920 -475.063399 -475.054613 -475.053669 -475.096890  32.825 -1600.166775 -1608.873463 -1617.763383 -1491.164069
54239    gdb_54240              NC(=O)C1(O)CNC1=N       2.38933    1.481920    1.330820   2.6261   67.09 -0.2408  0.0157  0.2565  1034.1904  0.124053 -471.224174 -471.215153 -471.214209 -471.257999  33.349 -1540.179425 -1548.738020 -1557.627940 -1431.026117
54240    gdb_54241              NC(=O)C1(O)CNC1=O       2.40299    1.449170    1.345460   2.9538   62.45 -0.2473  0.0043  0.2516  1019.8219  0.111919 -491.129252 -491.120266 -491.119322 -491.163269  32.421 -1492.885954 -1500.577959 -1508.874883 -1390.590692
54241    gdb_54242              NC(=O)C1(O)COC1=N       2.43512    1.460470    1.337770   2.9744   62.70 -0.2528 -0.0015  0.2513  1019.0241  0.111759 -491.104888 -491.096065 -491.095121 -491.138802  31.991 -1477.597325 -1485.391614 -1493.688538 -1375.237429
54242    gdb_54243              NC(=O)C1(O)COC1=O       2.43292    1.459660    1.345830   4.3096   58.09 -0.2637 -0.0222  0.2415  1001.5390  0.099538 -511.006899 -510.998059 -510.997115 -511.041284  31.087 -1428.379284 -1435.274353 -1442.978281 -1333.052509
54243    gdb_54244      NC1(CNC1=[NH2+])C([O-])=O       1.92951    1.222030    1.083330   0.4099   67.98 -0.1843  0.0413  0.2256  1219.4137  0.122475 -471.222116 -471.211675 -471.210731 -471.259634  34.801 -1538.888011 -1546.555544 -1555.445464 -1432.052094
54244    gdb_54245              CC(=O)C1(C)CCC=C1       2.35795    1.342390    1.310350   2.4029   83.95 -0.2267 -0.0099  0.2168  1155.7470  0.181238 -387.129357 -387.119835 -387.118891 -387.164013  35.526 -2062.826651 -2075.516138 -2087.371038 -1921.947743
54245    gdb_54246              CC(=O)C1(C)COC=N1       2.59457    1.366390    1.304110   1.4931   72.20 -0.2404 -0.0186  0.2218  1084.5587  0.146247 -439.124137 -439.115017 -439.114073 -439.158647  32.715 -1774.613650 -1784.888482 -1794.964394 -1653.135437
54246    gdb_54247              CC(=O)C1(C)OCC=C1       2.52237    1.454780    1.275590   2.6462   77.10 -0.2241 -0.0205  0.2036  1096.3907  0.156747 -423.054559 -423.045261 -423.044316 -423.088949  34.180 -1879.557000 -1890.609316 -1901.277596 -1751.626113
54247    gdb_54248              CC(=O)C1(O)CCC=C1       2.81254    1.306650    1.182320   2.9139   77.53 -0.2385 -0.0208  0.2177  1146.3823  0.157551 -423.058278 -423.049033 -423.048088 -423.092773  34.328 -1881.890706 -1892.976280 -1903.644560 -1754.025707
54248    gdb_54249              CC1(CCC=C1)C(N)=O       2.46894    1.457560    1.255720   3.5183   80.38 -0.2279  0.0104  0.2384  1110.4379  0.171092 -403.202879 -403.193587 -403.192643 -403.237318  35.037 -1960.358196 -1972.302830 -1983.564734 -1825.720493
54249    gdb_54250       CC1(CNC=[NH+]1)C([O-])=O       2.54315    1.451130    1.379150   5.3500   68.95 -0.2352  0.0036  0.2388  1026.5645  0.137037 -455.200249 -455.191899 -455.190955 -455.233377  31.106 -1673.770443 -1683.639277 -1693.122193 -1557.802388
54250    gdb_54251              CC1(COC=N1)C(N)=O       2.64958    1.395380    1.327200   2.1165   68.68 -0.2401  0.0096  0.2497  1045.3399  0.136579 -455.200078 -455.191437 -455.190493 -455.233765  31.878 -1673.663139 -1683.349368 -1692.832284 -1558.045861
54251    gdb_54252      CC1([NH2+]CC=C1)C([O-])=O       2.64412    1.404730    1.275800   5.2336   72.82 -0.2338 -0.0043  0.2296  1075.6150  0.148385 -439.129978 -439.121596 -439.120652 -439.163157  31.708 -1778.278930 -1789.016864 -1799.092776 -1655.965503
54252    gdb_54253              CC1(OCC=C1)C(N)=O       2.62534    1.428650    1.303450   2.9728   73.40 -0.2250  0.0051  0.2300  1068.3684  0.146880 -439.129846 -439.120877 -439.119933 -439.163646  33.518 -1778.196099 -1788.565685 -1798.641597 -1656.272355
54253    gdb_54254              NC(=O)C1(O)CCC=C1       2.87823    1.331470    1.191500   3.1644   73.71 -0.2389  0.0003  0.2391  1108.7190  0.147835 -439.133459 -439.124650 -439.123706 -439.167230  33.521 -1780.463289 -1790.933276 -1801.009188 -1658.521347
54254    gdb_54255      [NH3+]C1(CCC=C1)C([O-])=O       2.59881    1.469480    1.262340   4.7240   72.68 -0.2432 -0.0083  0.2349  1065.8297  0.149126 -439.131889 -439.123604 -439.122660 -439.164915  31.795 -1779.478100 -1790.276902 -1800.352814 -1657.068664
54255    gdb_54256               CC(=O)C1(CCCC1)C       2.18736    1.353510    1.319170   2.4984   84.55 -0.2379 -0.0094  0.2285  1189.3660  0.205244 -388.334627 -388.324724 -388.323780 -388.370566  36.924 -2191.292803 -2205.520315 -2218.561207 -2037.848028
54256    gdb_54257               CC(=O)C1(C)CCCO1       2.30376    1.377490    1.336000   2.0325   77.93 -0.2272 -0.0116  0.2156  1140.3890  0.180765 -424.263578 -424.253843 -424.252899 -424.298835  35.628 -2010.375684 -2022.930884 -2034.785784 -1869.617885
54257    gdb_54258               CC(=O)C1(C)CCOC1       2.20047    1.410710    1.363270   2.3839   77.59 -0.2418 -0.0137  0.2280  1130.6387  0.181460 -424.254428 -424.244800 -424.243855 -424.289601  35.214 -2004.633976 -2017.256320 -2029.110592 -1863.823467
54258    gdb_54259               CC(=O)C1(C)COCO1       2.38637    1.417530    1.330720   2.0035   70.76 -0.2375 -0.0181  0.2195  1093.3558  0.157039 -460.185509 -460.176071 -460.175126 -460.220671  33.839 -1825.053451 -1836.017288 -1846.685568 -1697.350977
54259    gdb_54260               CC(=O)C1(OCCO1)C       2.60663    1.474360    1.226790   3.5704   71.22 -0.2350 -0.0201  0.2149  1098.4813  0.156681 -460.187037 -460.177540 -460.176596 -460.222086  34.163 -1826.012284 -1836.939099 -1847.608007 -1698.238902
54260    gdb_54261               CC(=O)C1(CCCC1)O       2.83286    1.239710    1.114670   1.9464   78.19 -0.2329 -0.0135  0.2194  1212.4784  0.181425 -424.265143 -424.255469 -424.254525 -424.300538  35.858 -2011.357735 -2023.951213 -2035.806113 -1870.686533
54261    gdb_54262               CC(=O)C1(O)CCOC1       2.98547    1.255970    1.128530   1.5662   71.39 -0.2478 -0.0197  0.2281  1158.2570  0.157975 -460.184978 -460.175812 -460.174868 -460.219319  33.857 -1824.720243 -1835.854763 -1846.523671 -1696.502584
54262    gdb_54263               CC1(CCCC1)C(=O)N       2.76587    1.228080    1.118630   3.3444   80.89 -0.2377  0.0355  0.2732  1221.0854  0.194685 -404.406178 -404.396229 -404.395284 -404.442540  36.796 -2087.587529 -2100.896994 -2113.344263 -1940.785563
54263    gdb_54264       CC1(CCC[NH2+]1)C([O-])=O       2.46263    1.378060    1.256150   5.2084   73.78 -0.2434  0.0258  0.2691  1123.2453  0.172587 -440.337591 -440.328894 -440.327949 -440.371522  33.001 -1908.215336 -1920.532710 -1931.793987 -1773.002834
54264    gdb_54265               CC1(CCCO1)C(N)=O       2.36125    1.424510    1.349820   2.7865   74.29 -0.2276  0.0363  0.2639  1099.2805  0.171231 -440.339632 -440.330395 -440.329451 -440.373825  34.792 -1909.496082 -1921.474601 -1932.736505 -1774.447987
54265    gdb_54266       CC1(CC[NH2+]C1)C([O-])=O       2.42759    1.537520    1.247890   5.7378   74.05 -0.2476  0.0305  0.2781  1090.9840  0.172932 -440.333923 -440.325405 -440.324460 -440.367070  32.665 -1905.913633 -1918.343331 -1929.604608 -1770.209164
54266    gdb_54267               CC1(CCOC1)C(N)=O       2.67615    1.283450    1.165140   2.7210   74.18 -0.2449  0.0286  0.2735  1158.2560  0.171199 -440.326274 -440.316737 -440.315793 -440.361646  34.855 -1901.113817 -1912.904083 -1924.165987 -1766.805555
54267    gdb_54268               CC1(COCO1)C(N)=O       2.64948    1.384950    1.252410   2.6073   67.26 -0.2402  0.0294  0.2696  1079.3134  0.147430 -476.260471 -476.251446 -476.250502 -476.294933  33.038 -1723.488609 -1733.822427 -1743.898339 -1601.724253
54268    gdb_54269               CC1(OCCO1)C(=N)N       2.58077    1.503570    1.287500   3.4678   72.75 -0.2371  0.0297  0.2667  1075.2443  0.159354 -456.354850 -456.345894 -456.344950 -456.388753  33.978 -1770.441342 -1781.707011 -1792.375920 -1641.588644
54269    gdb_54270               CC1(OCCO1)C(=O)N       2.52077    1.496570    1.326110   4.0673   67.80 -0.2319  0.0242  0.2562  1052.5025  0.147020 -476.260575 -476.251582 -476.250638 -476.294881  33.255 -1723.553870 -1733.907768 -1743.983680 -1601.691622
54270    gdb_54271             C1CCC(C1)(C(=O)N)O       2.84734    1.271300    1.135840   3.0195   74.62 -0.2401  0.0375  0.2776  1169.3361  0.171141 -440.340601 -440.331091 -440.330146 -440.375805  35.446 -1910.104138 -1921.911347 -1933.172624 -1775.690455
54271    gdb_54272               NC(=O)C1(O)CCOC1       3.01843    1.282300    1.146080   2.3113   67.58 -0.2476  0.0277  0.2753  1117.3286  0.148113 -476.260740 -476.251901 -476.250957 -476.294502  33.231 -1723.657409 -1734.107944 -1744.183856 -1601.453796
54272    gdb_54273       [NH3+]C1(CCCC1)C([O-])=O       2.87992    1.239090    1.133970   5.2331   73.54 -0.2445  0.0244  0.2688  1171.2288  0.172768 -440.339705 -440.330739 -440.329795 -440.374625  33.392 -1909.541890 -1921.690464 -1932.952368 -1774.949995
54273    gdb_54274       NC1(CC[NH2+]C1)C([O-])=O       2.45737    1.546100    1.260090   4.7679   70.55 -0.2443  0.0268  0.2711  1064.7548  0.162094 -456.380496 -456.371988 -456.371044 -456.413758  32.208 -1786.534438 -1798.081231 -1808.750139 -1657.279507
54274    gdb_54275       [NH3+]C1(CCOC1)C([O-])=O       2.94982    1.282650    1.142720   4.1033   66.87 -0.2573  0.0135  0.2708  1115.6645  0.149534 -476.258467 -476.250108 -476.249163 -476.291861  31.365 -1722.231081 -1732.982820 -1743.058105 -1599.796545
54275    gdb_54276       OC1(CC[NH2+]C1)C([O-])=O       2.52905    1.553860    1.271250   4.8767   67.14 -0.2663  0.0161  0.2824  1040.3221  0.149623 -476.266282 -476.258315 -476.257371 -476.298809  30.883 -1727.135064 -1738.132787 -1748.208699 -1604.156477
54276    gdb_54277              CC(=O)C1(CC1)CC#C       2.19916    1.396910    1.035820   2.4842   81.28 -0.2434 -0.0117  0.2318  1217.9349  0.156254 -385.868227 -385.858591 -385.857646 -385.902899  35.911 -1899.307846 -1910.148691 -1920.816972 -1771.809940
54277    gdb_54278              CC(=O)C1(CC#C)CN1       2.35633    1.379600    1.008060   2.0886   77.64 -0.2557 -0.0262  0.2295  1202.5741  0.144951 -401.911213 -401.901625 -401.900681 -401.946091  34.967 -1777.677776 -1787.659562 -1797.735474 -1656.686511
54278    gdb_54279              CC(=O)C1(CC#C)CO1       2.15032    1.416160    1.119310   1.9730   73.66 -0.2490 -0.0265  0.2226  1164.1754  0.131531 -421.788688 -421.778993 -421.778049 -421.823910  34.622 -1713.063174 -1722.089264 -1731.572180 -1599.025336
54279    gdb_54280              CC(=O)C1(CC1)CC#N       2.23370    1.372130    1.056120   5.5225   76.14 -0.2576 -0.0247  0.2329  1198.0405  0.145758 -401.975089 -401.965669 -401.964724 -402.009975  34.020 -1817.760541 -1827.847748 -1837.923033 -1696.774296
54280    gdb_54281              CC(=O)C1(CC#N)CN1       2.18946    1.443150    1.070960   4.5229   72.98 -0.2710 -0.0382  0.2328  1158.0164  0.134636 -418.018285 -418.009109 -418.008165 -418.052703  32.911 -1696.262249 -1705.613388 -1715.096304 -1581.359703
54281    gdb_54282              CC(=O)C1(CC#N)CO1       3.37113    1.124700    0.916030   3.4315   69.40 -0.2673 -0.0447  0.2226  1240.2746  0.121184 -437.897491 -437.888102 -437.887158 -437.932899  32.551 -1632.733865 -1641.062792 -1649.952712 -1525.190117
54282    gdb_54283              C#CCC1(CC1)C(=O)N       2.36436    1.411890    1.025220   3.0521   77.95 -0.2446  0.0250  0.2696  1185.5381  0.146358 -401.941298 -401.932069 -401.931125 -401.975324  35.069 -1796.556384 -1806.763446 -1816.839358 -1675.030481
54283    gdb_54284              NC(=O)C1(CC#C)CN1       2.35730    1.440490    1.046410   2.8396   74.57 -0.2522  0.0116  0.2638  1156.5940  0.135358 -417.983312 -417.974256 -417.973312 -418.017224  34.029 -1674.316376 -1683.742816 -1693.225732 -1559.096311
54284    gdb_54285              NC(=O)C1(CC#C)CO1       2.17964    1.437190    1.137020   2.3548   69.98 -0.2495  0.0130  0.2625  1128.5908  0.121880 -437.863305 -437.854085 -437.853141 -437.897684  33.816 -1611.281842 -1619.716818 -1628.606738 -1503.092388
54285    gdb_54286              C1CC1(CC#N)C(=O)N       2.37631    1.424140    1.027180   2.3402   72.89 -0.2583  0.0089  0.2672  1158.8871  0.135938 -418.048241 -418.039305 -418.038361 -418.082286  33.111 -1715.059908 -1724.561649 -1734.044565 -1599.923302
54286    gdb_54287              NC(=O)C1(CC#N)CN1       2.36395    1.453010    1.048900   3.2724   69.56 -0.2689 -0.0022  0.2667  1130.6232  0.124860 -434.089959 -434.081169 -434.080225 -434.123923  32.136 -1592.634157 -1601.338335 -1610.228255 -1483.824097
54287    gdb_54288              NC(=O)C1(CC#N)CO1       2.20232    1.441160    1.135370   4.9175   65.24 -0.2651 -0.0028  0.2623  1104.6759  0.111657 -453.970583 -453.961761 -453.960817 -454.004812  31.669 -1529.995581 -1537.791126 -1546.088050 -1428.089375
54288    gdb_54289            CC(=O)C1(CC1)C(=O)C       2.15461    1.477010    1.145110   1.0473   76.62 -0.2469 -0.0257  0.2211  1160.9838  0.155500 -423.056938 -423.046800 -423.045856 -423.093082  35.732 -1881.049844 -1891.575052 -1902.243960 -1754.219607
54289    gdb_54290            CC(=O)C1(CC1)C(=O)N       2.22348    1.521990    1.136310   2.2692   72.89 -0.2457 -0.0217  0.2240  1128.2606  0.145643 -439.130243 -439.120552 -439.119607 -439.165827  35.024 -1778.445220 -1788.361744 -1798.437029 -1657.640952
54290    gdb_54291            CC(=O)C1(CN1)C(=O)C       2.30030    1.491620    1.109300   3.9416   73.10 -0.2434 -0.0345  0.2089  1151.3376  0.144189 -439.093950 -439.084103 -439.083159 -439.129343  34.917 -1755.671036 -1765.489669 -1775.565581 -1634.746914
54291    gdb_54292            CC(=O)C1(CN1)C(N)=O       2.32929    1.594380    1.079080   1.9235   69.79 -0.2518 -0.0283  0.2235  1116.0070  0.134989 -455.179357 -455.170115 -455.169171 -455.213773  33.663 -1660.660525 -1669.969621 -1679.452537 -1545.500701
54292    gdb_54293            CC(=O)C1(CO1)C(=O)C       2.33247    1.544470    1.070970   1.9444   69.40 -0.2502 -0.0411  0.2091  1140.1152  0.131287 -458.975388 -458.965629 -458.964685 -459.011367  34.134 -1693.543252 -1702.528553 -1712.011469 -1579.724415
54293    gdb_54294            CC(=O)C1(CO1)C(N)=O       2.33954    1.590360    1.090270   2.8817   65.69 -0.2514 -0.0360  0.2153  1099.5863  0.121568 -475.050764 -475.041450 -475.040506 -475.085691  33.401 -1592.238199 -1600.613562 -1609.503482 -1484.136596
54294    gdb_54295    NC(=[NH2+])C1(CC1)C([O-])=O       2.42089    1.633100    1.055630   7.2979   70.22 -0.2528  0.0017  0.2544  1105.7529  0.136128 -455.187717 -455.179214 -455.178270 -455.220954  32.634 -1665.906501 -1675.679326 -1685.162242 -1550.006843
54295    gdb_54296    NC(=[NH2+])C1(CN1)C([O-])=O       2.90564    0.715730    0.647520   1.6999   71.19 -0.1793  0.0462  0.2255  1698.6777  0.122048 -471.210889 -471.200135 -471.199191 -471.249855  35.399 -1531.842968 -1539.314090 -1548.204010 -1425.915684
54296    gdb_54297            NC(=N)C1(CO1)C(N)=O       2.45820    1.616390    1.071220   4.4757   67.21 -0.2446 -0.0003  0.2444  1089.7176  0.124328 -471.224002 -471.215356 -471.214412 -471.257506  32.880 -1540.071493 -1548.865404 -1557.755324 -1430.716755
54297    gdb_54298    NC(=[NH2+])C1(CO1)C([O-])=O       2.44733    1.661080    1.086920   6.7356   63.23 -0.2613 -0.0173  0.2439  1060.1046  0.112113 -491.107511 -491.099344 -491.098400 -491.140423  30.770 -1479.243281 -1487.449216 -1495.746140 -1376.254621
54298    gdb_54299            C1CC1(C(=O)N)C(=O)N       2.43585    1.604340    1.045750   3.7541   69.48 -0.2456  0.0093  0.2549  1114.0499  0.135816 -455.208948 -455.199688 -455.198744 -455.243659  34.137 -1679.229144 -1688.526945 -1698.009861 -1564.254435
54299    gdb_54300          C1C(N1)(C(=O)N)C(=O)N       2.42404    1.620930    1.090900   1.9044   66.06 -0.2589  0.0032  0.2621  1078.2638  0.125521 -471.258950 -471.250370 -471.249426 -471.292202  32.387 -1562.001678 -1570.837005 -1579.726925 -1452.488807
54300    gdb_54301          C1C(O1)(C(=O)N)C(=O)N       2.44744    1.624460    1.084280   3.1519   62.46 -0.2527 -0.0092  0.2435  1067.5644  0.112127 -491.128681 -491.120054 -491.119109 -491.162221  32.087 -1492.527646 -1500.444928 -1508.741224 -1389.933063
54301    gdb_54302             CC(=O)C1(CC1)C2CC2       2.33846    1.497210    1.078120   2.8450   83.36 -0.2401 -0.0109  0.2293  1205.8392  0.181402 -387.083843 -387.074589 -387.073645 -387.117882  35.432 -2034.266206 -2047.123866 -2058.978766 -1893.000125
54302    gdb_54303             CC(=O)C1(CC1)C1CN1       2.49901    1.417700    1.035800   1.3946   78.96 -0.2398 -0.0150  0.2247  1196.6752  0.169924 -403.127701 -403.118468 -403.117524 -403.162295  34.447 -1913.183325 -1925.164982 -1936.426886 -1778.642885
54303    gdb_54304             CC(=O)C1(CC1)C1CO1       2.69315    1.356210    1.044290   2.3146   75.52 -0.2444 -0.0144  0.2300  1187.4635  0.157154 -423.011172 -423.001977 -423.001033 -423.045572  33.770 -1852.331267 -1863.448216 -1874.117124 -1724.406655
54304    gdb_54305             CC(=O)C1(CC1)N2CC2       2.51781    1.480360    1.082800   2.9434   79.72 -0.2294 -0.0079  0.2216  1169.0102  0.169008 -403.121928 -403.112739 -403.111794 -403.156145  34.597 -1909.560715 -1921.569982 -1932.831259 -1774.783705
54305    gdb_54306             CC(=O)C1(CN1)C1CC1       2.64755    1.346410    1.056550   2.4568   79.57 -0.2457 -0.0187  0.2270  1209.8845  0.169832 -403.128036 -403.118810 -403.117866 -403.162335  34.567 -1913.393540 -1925.379590 -1936.641494 -1778.667985
54306    gdb_54307             CC(=O)C1(CN1)C1CN1       2.53462    1.424350    1.073940   1.8852   75.76 -0.2433 -0.0286  0.2147  1165.5013  0.159287 -419.174070 -419.165104 -419.164160 -419.208132  33.189 -1793.676118 -1804.936140 -1815.605048 -1665.179218
54307    gdb_54308             CC(=O)C1(CN1)C1CO1       2.72505    1.401050    1.040030   2.7885   72.47 -0.2496 -0.0276  0.2219  1162.7447  0.145693 -439.047964 -439.038913 -439.037969 -439.082258  32.889 -1726.814407 -1737.132537 -1747.208449 -1605.200652
54308    gdb_54309             CC(=O)C1(CO1)C1CC1       2.64773    1.351000    1.087820   1.6593   75.43 -0.2448 -0.0219  0.2229  1183.0073  0.156791 -423.011912 -423.002637 -423.001692 -423.046517  33.938 -1852.795624 -1863.862372 -1874.530653 -1724.999651
54309    gdb_54310             CC(=O)C1(CO1)C1CN1       2.70126    1.347230    1.096890   3.2424   71.82 -0.2494 -0.0293  0.2201  1157.7728  0.145714 -439.050124 -439.041018 -439.040074 -439.084545  32.909 -1728.169826 -1738.453444 -1748.529356 -1606.635766
54310    gdb_54311             CC(=O)C1(CO1)C1CO1       2.77609    1.399380    1.042420   1.5927   68.27 -0.2519 -0.0318  0.2201  1146.9294  0.132631 -458.930900 -458.921771 -458.920827 -458.965766  32.269 -1665.626632 -1675.007264 -1684.490180 -1551.109377
54311    gdb_54312             C1CC1C2(CC2)C(=O)N       2.35547    1.540590    1.092900   3.5492   79.62 -0.2445  0.0249  0.2694  1166.3123  0.170933 -403.154264 -403.145136 -403.144192 -403.188155  35.163 -1929.851846 -1941.899392 -1953.161296 -1794.870268
54312    gdb_54313             NC(=O)C1(CC1)C1CN1       2.58834    1.438900    1.046800   2.5320   75.44 -0.2420  0.0263  0.2683  1160.2819  0.159904 -419.200081 -419.191154 -419.190210 -419.233964  33.925 -1809.998255 -1821.282749 -1831.951657 -1681.389030
54313    gdb_54314             NC(=O)C1(CC1)C1CO1       2.72849    1.391790    1.053050   3.1750   71.66 -0.2483  0.0223  0.2706  1148.5582  0.146800 -439.081334 -439.072328 -439.071384 -439.115352  33.492 -1747.754382 -1758.100750 -1768.176662 -1625.967435
54314    gdb_54315             C1CC1(C(=O)N)N2CC2       2.62755    1.473610    1.100570   3.4343   76.04 -0.2323  0.0360  0.2683  1135.4272  0.159316 -419.196382 -419.187632 -419.186688 -419.229757  33.797 -1807.677099 -1819.072662 -1829.741570 -1678.749100
54315    gdb_54316             NC(=O)C1(CN1)C1CC1       2.59022    1.454540    1.066610   3.2004   75.72 -0.2466  0.0181  0.2647  1155.5181  0.160281 -419.206194 -419.197346 -419.196402 -419.239983  33.687 -1813.834217 -1825.168285 -1835.837193 -1685.166007
54316    gdb_54317             NC(=O)C1(CN1)C1CN1       2.58956    1.502700    1.079120   1.5118   72.08 -0.2479  0.0108  0.2587  1120.9244  0.149456 -435.246894 -435.238280 -435.237336 -435.280427  32.494 -1690.769662 -1701.361387 -1711.437299 -1568.318183
54317    gdb_54318             NC(=O)C1(CN1)C1CO1       2.69081    1.450870    1.053380   4.3579   68.77 -0.2517  0.0125  0.2642  1118.6599  0.135810 -455.124610 -455.115824 -455.114880 -455.158350  32.293 -1626.306290 -1635.901530 -1645.384446 -1510.722270
54318    gdb_54319             NC(=O)C1(CO1)C1CC1       2.66610    1.375840    1.110530   2.1356   71.64 -0.2451  0.0189  0.2640  1142.9117  0.147017 -439.086583 -439.077756 -439.076811 -439.120362  33.210 -1751.048177 -1761.506869 -1771.582154 -1629.111255
54319    gdb_54320             NC(=O)C1(CO1)C1CN1       2.72461    1.373370    1.118540   3.7175   68.04 -0.2482  0.0104  0.2586  1117.8389  0.135952 -455.124736 -455.116069 -455.115124 -455.158387  32.181 -1626.385356 -1636.055270 -1645.537558 -1510.745488
54320    gdb_54321             NC(=O)C1(CO1)C1CO1       2.77180    1.439150    1.063330   1.9230   64.43 -0.2521  0.0086  0.2607  1104.0633  0.123015 -475.005561 -474.996970 -474.996026 -475.039290  31.449 -1563.872910 -1572.701961 -1581.591881 -1455.019551
54321    gdb_54322     [O-]C(=O)C1(CC1)C1C[NH2+]1       2.34907    1.613410    1.136670   6.1441   72.21 -0.2534  0.0265  0.2799  1099.1756  0.148466 -439.087198 -439.079088 -439.078143 -439.120147  31.074 -1751.434095 -1762.342711 -1772.417996 -1628.976341
54322    gdb_54323              CC(=O)C1(CC1)NC=O       2.22457    1.525120    1.118590   4.1374   73.22 -0.2411 -0.0159  0.2252  1133.6375  0.145608 -439.120003 -439.110617 -439.109673 -439.154643  34.060 -1772.019528 -1782.127443 -1792.203355 -1650.622891
54323    gdb_54324              CC(=O)C1(CC1)OC=N       2.42260    1.335270    0.980010   1.6440   75.02 -0.2495 -0.0254  0.2241  1226.7435  0.144621 -439.088605 -439.079062 -439.078118 -439.123650  34.180 -1752.317000 -1762.326396 -1772.402308 -1631.174505
54324    gdb_54325              CC(=O)C1(CC1)OC=O       2.75113    1.202390    0.900970   1.6562   70.82 -0.2614 -0.0302  0.2312  1263.1361  0.132296 -458.985356 -458.975971 -458.975027 -459.020235  33.276 -1699.798262 -1709.018251 -1718.501167 -1585.289164
54325    gdb_54326              CC(=O)C1(CC1)CC=O       2.36058    1.197140    0.928630   1.9556   76.64 -0.2526 -0.0314  0.2212  1296.9612  0.155694 -423.044268 -423.034437 -423.033493 -423.080516  34.962 -1873.099305 -1883.817159 -1894.486067 -1746.334329
54326    gdb_54327              CC(=O)C1(CC=O)CN1       2.18369    1.415500    1.036080   2.6988   73.10 -0.2520 -0.0403  0.2116  1189.3495  0.145200 -439.089942 -439.080496 -439.079552 -439.124878  33.686 -1753.155980 -1763.226244 -1773.302156 -1631.945086
54327    gdb_54328              CC(=O)C1(CC=O)CO1       2.50218    1.272540    0.948080   4.7609   69.71 -0.2500 -0.0428  0.2072  1237.5240  0.131476 -458.966700 -458.957051 -458.956107 -459.002322  33.518 -1688.091454 -1697.145781 -1706.628697 -1574.048596
54328    gdb_54329              C1CC1(C(=O)N)NC=O       2.35164    1.545290    1.105820   3.1457   69.84 -0.2416  0.0023  0.2439  1105.2244  0.136267 -455.192835 -455.184067 -455.183122 -455.226576  32.700 -1669.118092 -1678.724627 -1688.206915 -1553.534699
54329    gdb_54330              NC(=O)C1(CC1)OC=N       2.49542    1.352500    0.998050   1.1926   71.17 -0.2506  0.0059  0.2565  1189.9599  0.134916 -455.162397 -455.153282 -455.152337 -455.196724  33.420 -1650.017973 -1659.406762 -1668.889051 -1534.802300
54330    gdb_54331              C1CC1(C(=O)N)OC=O       2.57142    1.365200    0.987180   6.8323   66.88 -0.2624  0.0009  0.2633  1170.1234  0.122281 -475.057181 -475.048135 -475.047191 -475.091645  32.782 -1596.264924 -1604.808459 -1613.698379 -1487.872785
54331    gdb_54332              C1CC1(CC=O)C(=O)N       2.44766    1.273570    0.976790   4.7084   72.45 -0.2382 -0.0148  0.2234  1227.5951  0.145678 -439.116061 -439.106357 -439.105413 -439.151801  34.662 -1769.545887 -1779.454254 -1789.530166 -1648.839511
54332    gdb_54333              NC(=O)C1(CC=O)CN1       2.34013    1.482110    1.041840   2.1797   69.66 -0.2554 -0.0472  0.2082  1140.7460  0.135955 -455.163889 -455.155068 -455.154124 -455.197756  32.426 -1650.954216 -1660.527493 -1670.010409 -1535.449890
54333    gdb_54334              NC(=O)C1(CC=O)CO1       2.39018    1.251360    1.000540   3.9055   65.57 -0.2524 -0.0240  0.2284  1199.8721  0.121681 -475.042114 -475.032865 -475.031921 -475.077227  32.712 -1586.810246 -1595.226397 -1604.116317 -1478.825360
54334    gdb_54335      [O-]C(=O)C1(CC1)NC=[NH2+]       2.85830    1.473620    1.094330   2.9258   68.99 -0.2379  0.0149  0.2528  1103.8474  0.137598 -455.169317 -455.161273 -455.160329 -455.202076  30.868 -1654.360335 -1664.421187 -1673.904103 -1538.160728
54335    gdb_54336              CC(=O)C1(CCC1)C#C       1.91758    1.749940    1.152490   2.1171   81.87 -0.2402 -0.0172  0.2230  1143.3832  0.156452 -385.868411 -385.858818 -385.857874 -385.903047  35.419 -1899.423307 -1910.291136 -1920.960044 -1771.902811
54336    gdb_54337              CC(=O)C1(CCC1)C#N       1.93315    1.763250    1.153930   2.4531   76.52 -0.2639 -0.0352  0.2287  1119.2998  0.146220 -401.975838 -401.966589 -401.965645 -402.010382  33.292 -1818.230545 -1828.425057 -1838.500969 -1697.029692
54337    gdb_54338              CC(=O)C1(CCN1)C#N       1.94173    1.794760    1.179760   2.8046   73.49 -0.2481 -0.0463  0.2018  1090.7373  0.134807 -418.011320 -418.002212 -418.001267 -418.045628  32.609 -1691.891648 -1701.285458 -1710.767747 -1576.920077
54338    gdb_54339              CC(=O)C1(CCO1)C#C       1.88106    1.723640    1.244710   1.5436   75.01 -0.2403 -0.0303  0.2100  1096.8593  0.132276 -421.787722 -421.778190 -421.777246 -421.822934  33.826 -1712.457001 -1721.585374 -1731.068290 -1598.412888
54339    gdb_54340              CC(=O)C1(CCO1)C#N       1.91822    1.725310    1.240050   2.6749   69.66 -0.2627 -0.0515  0.2112  1074.5090  0.121945 -437.891589 -437.882424 -437.881480 -437.926505  31.791 -1629.030307 -1637.499796 -1646.389716 -1521.177825
54340    gdb_54341              CC(=O)C1(CNC1)C#N       1.89558    1.753980    1.178870   2.4168   73.13 -0.2477 -0.0385  0.2091  1099.7780  0.134907 -418.010278 -418.001116 -418.000172 -418.044875  32.446 -1691.237784 -1700.597708 -1710.080624 -1576.447563
54341    gdb_54342              CC(=O)C1(COC1)C#C       1.90387    1.749090    1.145020   3.1544   74.51 -0.2510 -0.0282  0.2228  1114.5793  0.132487 -421.783692 -421.774215 -421.773271 -421.818893  33.591 -1709.928140 -1719.091026 -1728.573942 -1595.877124
54342    gdb_54343              CC(=O)C1(COC1)C#N       1.94587    1.750580    1.141750   1.7712   69.46 -0.2747 -0.0473  0.2274  1091.1975  0.122274 -437.888996 -437.879927 -437.878983 -437.923877  31.460 -1627.403176 -1635.932906 -1644.822826 -1519.528731
54343    gdb_54344              NC(=N)C1(CCO1)C#N       1.94031    1.692030    1.298800   4.9745   70.37 -0.2559 -0.0055  0.2504  1056.4536  0.124382 -434.060421 -434.051631 -434.050687 -434.094614  31.939 -1574.098796 -1582.802974 -1591.692894 -1465.432435
54344    gdb_54345              C#CC1(CCC1)C(=O)N       2.03228    1.790060    1.122590   2.7769   78.61 -0.2411  0.0216  0.2627  1114.7355  0.146539 -401.941974 -401.932664 -401.931720 -401.977409  34.779 -1796.980581 -1807.136814 -1817.212726 -1676.338838
54345    gdb_54346            C1CC(C1)(C#N)C(=O)N       2.07043    1.742610    1.111880   0.6531   73.23 -0.2653  0.0015  0.2668  1103.1925  0.136398 -418.050001 -418.041120 -418.040176 -418.084133  32.596 -1716.164324 -1725.700578 -1735.183494 -1601.082311
54346    gdb_54347              NC(=O)C1(CCN1)C#N       2.00284    1.831420    1.180480   3.0132   69.39 -0.2532 -0.0097  0.2435  1058.1182  0.125156 -434.087824 -434.079110 -434.078166 -434.121590  31.804 -1591.294426 -1600.046294 -1608.936214 -1482.360118
54347    gdb_54348              NC(=O)C1(CCO1)C#C       1.89725    1.779240    1.256070   2.5316   71.11 -0.2389  0.0145  0.2534  1062.6459  0.122402 -437.861075 -437.851966 -437.851021 -437.895548  33.113 -1609.882497 -1618.387127 -1627.276419 -1501.752029
54348    gdb_54349              NC(=O)C1(CCO1)C#N       1.95496    1.764880    1.247380   5.5552   65.78 -0.2608 -0.0078  0.2529  1041.5675  0.112175 -453.965249 -453.956516 -453.955572 -453.999503  31.028 -1526.648448 -1534.499841 -1542.796765 -1424.757929
54349    gdb_54350            C1C(CN1)(C#N)C(=O)N       2.01234    1.815910    1.118370   0.6839   69.65 -0.2396 -0.0039  0.2357  1078.1597  0.124845 -434.082799 -434.073778 -434.072834 -434.118461  31.936 -1588.141193 -1596.700416 -1605.590336 -1480.396642
54350    gdb_54351              C#CC1(COC1)C(=O)N       1.99400    1.821550    1.104010   4.3026   71.16 -0.2499  0.0080  0.2579  1087.6576  0.122712 -437.857779 -437.848688 -437.847744 -437.892660  32.906 -1607.814227 -1616.330152 -1625.220072 -1499.939783
54351    gdb_54352            C1C(CO1)(C#N)C(=O)N       2.04076    1.804700    1.112020   2.0954   66.04 -0.2705 -0.0124  0.2581  1062.7815  0.112487 -453.963240 -453.954553 -453.953609 -453.997532  30.799 -1525.387783 -1533.268041 -1541.564965 -1423.521109
54352    gdb_54353      [O-]C(=O)C1(CC[NH2+]1)C#C       2.00306    1.747730    1.183480   5.1186   70.68 -0.2510  0.0024  0.2533  1072.2643  0.123779 -437.861808 -437.853309 -437.852365 -437.895354  31.368 -1610.342461 -1619.229871 -1628.119791 -1501.630292
54353    gdb_54354      [O-]C(=O)C1(C[NH2+]C1)C#C       2.15226    1.781820    1.141400   5.5293   70.57 -0.2609  0.0090  0.2699  1061.6636  0.124214 -437.855940 -437.847746 -437.846802 -437.888685  31.056 -1606.660238 -1615.739039 -1624.628959 -1497.445434
54354    gdb_54355              CC(=O)C1(CCC1)C=O       2.09200    1.525810    1.182760   3.2894   76.16 -0.2462 -0.0336  0.2125  1144.6540  0.156394 -423.045794 -423.036153 -423.035209 -423.081107  34.186 -1874.056884 -1884.893964 -1895.562872 -1746.705187
54355    gdb_54356              CC(=O)C1(CCN1)C=O       2.06276    1.637020    1.218950   2.5547   72.75 -0.2338 -0.0398  0.1940  1099.3652  0.145299 -439.084984 -439.075597 -439.074653 -439.119635  33.425 -1750.044790 -1760.152077 -1770.227989 -1628.655056
54356    gdb_54357              CC(=O)C1(CCO1)C=O       2.04336    1.604900    1.270370   2.8654   68.96 -0.2430 -0.0487  0.1944  1080.8290  0.132233 -458.966158 -458.956677 -458.955733 -459.001445  32.717 -1687.751344 -1696.911093 -1706.394009 -1573.498270
54357    gdb_54358              CC(=O)C1(COC1)C=O       1.95622    1.601060    1.205560   1.0033   69.52 -0.2626 -0.0652  0.1974  1100.4237  0.132451 -458.961236 -458.951720 -458.950776 -458.997076  32.362 -1684.662745 -1693.800531 -1703.283447 -1570.756683
54358    gdb_54359            C1CC(C1)(C=O)C(=O)N       2.15496    1.682890    1.153040   1.8940   72.96 -0.2478 -0.0430  0.2048  1097.6791  0.147236 -439.121390 -439.112534 -439.111589 -439.155507  32.829 -1772.889883 -1783.330377 -1793.405662 -1651.165059
54359    gdb_54360              NC(=O)C1(CCN1)C=O       2.10685    1.737610    1.196650   1.5409   69.30 -0.2413 -0.0460  0.1952  1064.1699  0.136019 -455.165913 -455.157157 -455.156213 -455.199624  32.104 -1652.224294 -1661.838360 -1671.321276 -1536.622076
54360    gdb_54361              NC(=O)C1(CCO1)C=O       2.12688    1.686780    1.181560   4.3270   65.16 -0.2451 -0.0373  0.2078  1062.7749  0.122576 -475.041157 -475.032068 -475.031124 -475.076061  31.902 -1586.209720 -1594.726272 -1603.616192 -1478.093684
54361    gdb_54362            C1C(CO1)(C=O)C(=O)N       2.17453    1.686530    1.098970   1.9912   65.46 -0.2572 -0.0512  0.2060  1080.5735  0.123454 -475.037148 -475.028473 -475.027529 -475.071692  31.037 -1583.694037 -1592.470377 -1601.360297 -1475.352098
54362    gdb_54363         CC(=O)C12C3C4C(C13)N24       3.78489    1.457000    1.244440   2.2708   72.57 -0.2274 -0.0218  0.2056  1007.8952  0.122543 -400.644246 -400.636578 -400.635634 -400.677066  28.645 -1610.496201 -1619.905698 -1628.795618 -1501.584484
54363    gdb_54364           CC(=O)C12C3C4C1N4C23       3.90706    1.399990    1.206680   2.3343   73.17 -0.2286 -0.0214  0.2072  1027.7429  0.122714 -400.643086 -400.635472 -400.634528 -400.675769  28.526 -1609.768290 -1619.211673 -1628.101593 -1500.770605
54364    gdb_54365           CC(=O)C12C3C4C3C1C24       3.80156    1.402700    1.207660   3.0546   76.90 -0.2289 -0.0113  0.2176  1045.6923  0.134281 -384.601246 -384.593522 -384.592577 -384.633943  29.552 -1732.117485 -1742.381022 -1751.863311 -1616.751211
54365    gdb_54366           CC(=O)C12C3C4C3N1C24       3.89872    1.431510    1.229800   2.7394   72.58 -0.2270 -0.0248  0.2022  1015.7654  0.122697 -400.642927 -400.635296 -400.634352 -400.675596  28.608 -1609.668517 -1619.101232 -1627.991152 -1500.662046
54366    gdb_54367         NC(=O)C12C3C4C(C13)N24       3.93052    1.475400    1.264710   2.5014   68.49 -0.2290  0.0136  0.2426   970.6404  0.112694 -416.717130 -416.709786 -416.708842 -416.749172  28.084 -1507.627396 -1516.351026 -1524.647950 -1404.604850
54367    gdb_54368           NC(=O)C12C3C4C1N4C23       4.07579    1.407490    1.219560   2.9751   68.86 -0.2258  0.0112  0.2371   993.8180  0.112578 -416.712772 -416.705383 -416.704438 -416.744954  28.156 -1504.892711 -1513.588104 -1521.884400 -1401.958017
54368    gdb_54369           NC(=O)C12C3C4C3C1C24       3.96073    1.410010    1.220560   3.5653   72.72 -0.2314  0.0224  0.2538  1011.9665  0.124076 -400.671020 -400.663477 -400.662533 -400.703287  29.221 -1627.297127 -1636.785063 -1645.674983 -1518.038397
54369    gdb_54370           NC(=O)C12C3C4C3N1C24       4.05007    1.437210    1.252960   2.5572   68.11 -0.2274  0.0061  0.2335   980.3914  0.112983 -416.714181 -416.707056 -416.706111 -416.745978  27.784 -1505.776871 -1514.637926 -1522.934223 -1402.600587
54370    gdb_54371             CC(=O)C12C3CC1CC23       3.10634    1.347070    1.252890   2.8813   80.98 -0.2358 -0.0094  0.2263  1098.6322  0.159346 -385.866830 -385.858750 -385.857806 -385.899974  30.867 -1898.431216 -1910.248465 -1920.917373 -1769.974476
54371    gdb_54372             CC(=O)C12C3CC1CN23       3.21248    1.374450    1.273640   2.3840   76.99 -0.2397 -0.0215  0.2182  1068.1938  0.147581 -401.904413 -401.896398 -401.895454 -401.937639  30.038 -1773.410715 -1784.379572 -1794.455484 -1651.382805
54372    gdb_54373             CC(=O)C12C3CC1OC23       3.24001    1.337240    1.242270   2.2736   73.33 -0.2352 -0.0184  0.2168  1067.4960  0.134882 -421.777986 -421.770097 -421.769153 -421.811052  29.554 -1706.347573 -1716.506944 -1725.989860 -1590.956826
54373    gdb_54374             CC(=O)C12C3CN1CC23       3.15490    1.406800    1.288380   2.2031   77.08 -0.2360 -0.0175  0.2185  1056.2416  0.147432 -401.894583 -401.886555 -401.885611 -401.927829  30.112 -1767.242302 -1778.203001 -1788.278913 -1645.226942
54374    gdb_54375             NC(=O)C12C3CC1CC23       3.21349    1.352630    1.266800   3.4575   76.92 -0.2396  0.0267  0.2663  1065.5751  0.149060 -401.936892 -401.928966 -401.928022 -401.969628  30.572 -1793.791580 -1804.816285 -1814.892197 -1671.456190
54375    gdb_54376             NC(=O)C12C3CC1CN23       3.30667    1.404740    1.278210   2.3543   72.58 -0.2420  0.0134  0.2554  1032.5443  0.137715 -417.975840 -417.968271 -417.967326 -418.008175  29.367 -1669.627629 -1679.987175 -1689.469464 -1553.417982
54376    gdb_54377             NC(=O)C12C3CC1OC23       3.35865    1.340840    1.255210   2.8643   69.27 -0.2365  0.0166  0.2531  1034.7999  0.124875 -437.847849 -437.840257 -437.839313 -437.880323  29.071 -1601.583063 -1611.039624 -1619.929544 -1492.198204
54377    gdb_54378             NC(=O)C12C3CN1CC23       3.25342    1.426020    1.313170   2.5236   72.98 -0.2391  0.0215  0.2605  1017.9207  0.137590 -417.967596 -417.959898 -417.958954 -418.000050  29.545 -1664.454445 -1674.733042 -1684.215958 -1548.319472
54378    gdb_54379     [O-]C(=O)C12C3CC1[NH2+]C23       3.30768    1.356410    1.267650   4.5380   69.03 -0.2453  0.0035  0.2488  1025.8461  0.125829 -437.848991 -437.841758 -437.840814 -437.881351  27.813 -1602.299678 -1611.981515 -1620.871435 -1492.843283
54379    gdb_54380           CC(=O)C12CC(C)(C1)C2       3.77978    1.066810    0.971600   2.9020   84.41 -0.2351 -0.0133  0.2217  1309.7812  0.180887 -387.073179 -387.063826 -387.062882 -387.108245  34.956 -2027.574450 -2040.369986 -2052.224886 -1886.952821
54380    gdb_54381           CC(=O)C12CC(C)(C1)O2       3.78307    1.127660    1.019430   2.2566   77.30 -0.2440 -0.0218  0.2222  1236.5408  0.155934 -422.989545 -422.980278 -422.979334 -423.024417  34.153 -1838.760130 -1849.831899 -1860.500807 -1711.131702
54381    gdb_54382           CC(=O)C12CC(O)(C1)C2       3.82585    1.077440    0.980240   2.0015   76.86 -0.2419 -0.0168  0.2252  1245.8237  0.157437 -423.000054 -422.991025 -422.990081 -423.034585  33.727 -1845.354622 -1856.575738 -1867.244646 -1717.512213
54382    gdb_54383           CC12CC(C1)(C2)C(N)=O       3.93563    1.071490    0.979250   3.5395   80.69 -0.2356  0.0294  0.2650  1274.8572  0.170488 -403.144725 -403.135399 -403.134455 -403.180043  34.690 -1923.866038 -1935.789336 -1947.051240 -1789.779915
54383    gdb_54384   CC12CC(C1)([NH2+]2)C([O-])=O       3.93219    1.120860    1.020280  10.9386   74.34 -0.1902  0.0229  0.2130  1202.3741  0.147576 -439.028975 -439.020446 -439.019502 -439.062811  31.973 -1714.898638 -1725.544328 -1735.620241 -1592.997485
54384    gdb_54385           CC12CC(C1)(O2)C(N)=O       3.95103    1.135500    1.031130   2.6262   73.41 -0.2449  0.0232  0.2681  1199.6693  0.146050 -439.063579 -439.054622 -439.053678 -439.097530  33.633 -1736.612960 -1746.990076 -1757.065988 -1614.783970
54385    gdb_54386           NC(=O)C12CC(O)(C1)C2       3.98717    1.082320    0.987480   2.1401   73.12 -0.2425  0.0261  0.2687  1211.2111  0.147130 -439.071613 -439.062690 -439.061746 -439.105960  33.420 -1741.654367 -1752.052819 -1762.128731 -1620.073871
54386    gdb_54387   [NH3+]C12CC(C1)(C2)C([O-])=O       2.99696    0.580010    0.531990   1.8598   72.49 -0.2431 -0.0038  0.2393  2072.5662  0.140871 -439.047566 -439.034418 -439.033474 -439.096256  38.764 -1726.564658 -1734.311884 -1744.387796 -1613.984523
54387    gdb_54388            CC(=O)C12CC(C1)C2=O       2.58958    1.444710    1.213700   2.9676   74.04 -0.2425 -0.0266  0.2159  1082.1210  0.134539 -421.814279 -421.805851 -421.804907 -421.848101  30.841 -1729.121757 -1738.942901 -1748.425817 -1614.205407
54388    gdb_54389            CC(=O)C12CC(N1)C2=O       2.60971    1.402230    1.258570   2.8203   71.00 -0.2499 -0.0368  0.2131  1063.8460  0.122390 -437.841485 -437.833037 -437.832093 -437.875511  30.423 -1597.589596 -1606.509009 -1615.398929 -1489.178631
54389    gdb_54390            CC(=O)C12CC(O1)C2=O       2.63564    1.373290    1.290750   2.4537   67.76 -0.2560 -0.0405  0.2155  1048.7704  0.109283 -457.720006 -457.711563 -457.710619 -457.754076  30.072 -1533.631368 -1541.665366 -1549.962290 -1431.985578
54390    gdb_54391            NC(=O)C12CC(C1)C2=O       2.68086    1.574240    1.168000   1.5075   69.59 -0.2423 -0.0038  0.2385  1043.0891  0.124854 -437.887766 -437.879745 -437.878801 -437.920981  30.026 -1626.631340 -1635.818699 -1644.708619 -1517.711465
54391    gdb_54392            NC(=O)C12CC(N1)C2=O       2.69337    1.380210    1.296180   3.6647   67.14 -0.2508 -0.0137  0.2371  1031.9577  0.112656 -453.914569 -453.906554 -453.905609 -453.947607  29.755 -1494.846292 -1503.148236 -1511.444533 -1392.192722
54392    gdb_54393            NC(=O)C12CC(O1)C2=O       2.71525    1.390580    1.299240   3.1561   63.70 -0.2570 -0.0227  0.2343  1015.8792  0.099308 -473.792662 -473.784519 -473.783575 -473.826014  29.592 -1430.619491 -1437.952561 -1445.656489 -1334.900523
54393    gdb_54394            CC(=O)C12CC(C1)C=C2       3.24738    1.365700    1.208550   2.6729   79.99 -0.2355 -0.0126  0.2228  1095.1146  0.158963 -385.876609 -385.868406 -385.867461 -385.910387  31.555 -1904.567626 -1916.307692 -1926.975973 -1776.508727
54394    gdb_54395            CC(=O)C12CC(N1)C=C2       3.28246    1.371070    1.257680   1.7660   76.31 -0.2391 -0.0213  0.2178  1063.2209  0.147274 -401.909410 -401.901273 -401.900329 -401.943059  30.914 -1776.546377 -1787.438679 -1797.514591 -1654.783904
54395    gdb_54396            CC(=O)C12CC(O1)C=C2       3.34072    1.436090    1.236400   2.1167   72.39 -0.2424 -0.0248  0.2176  1041.3897  0.134474 -421.794512 -421.786529 -421.785585 -421.827673  30.324 -1716.717787 -1726.818172 -1736.301088 -1601.386653
54396    gdb_54397            NC(=O)C12CC(C1)C=C2       3.35993    1.387420    1.213020   3.3743   76.28 -0.2343  0.0029  0.2372  1061.0741  0.148863 -401.948411 -401.940530 -401.939585 -401.981310  31.111 -1801.019856 -1812.072800 -1822.148084 -1678.786750
54397    gdb_54398            NC(=O)C12CC(N1)C=C2       3.39692    1.360970    1.299440   2.4696   72.63 -0.2400  0.0006  0.2406  1026.8763  0.137735 -417.983774 -417.976126 -417.975182 -418.016239  30.107 -1674.606285 -1684.916258 -1694.399174 -1558.478215
54398    gdb_54399            NC(=O)C12CC(O1)C=C2       3.45026    1.456260    1.255040   2.5425   68.64 -0.2423 -0.0076  0.2347  1004.5851  0.124754 -437.869210 -437.861644 -437.860700 -437.901444  29.643 -1614.987283 -1624.460159 -1633.350079 -1505.451822
54399    gdb_54400    [O-]C(=O)C12CC([NH2+]1)C=C2       3.44174    1.473990    1.255200   9.5141   69.98 -0.2027 -0.0471  0.1556   993.3684  0.125678 -437.838903 -437.831773 -437.830829 -437.870705  27.959 -1595.969368 -1605.715837 -1614.605757 -1486.162823
54400    gdb_54401             CC(=O)C12CC(C1)CC2       3.12954    1.307430    1.165480   2.7565   82.30 -0.2361 -0.0096  0.2265  1154.7189  0.183509 -387.107953 -387.099521 -387.098577 -387.141476  32.675 -2049.395448 -2062.768920 -2074.623820 -1907.805573
54401    gdb_54402             CC(=O)C12CC(C1)CO2       3.19506    1.423040    1.174850   2.4133   75.66 -0.2443 -0.0183  0.2260  1094.9708  0.158988 -423.025952 -423.017757 -423.016813 -423.059610  31.339 -1861.605850 -1873.350308 -1884.019216 -1733.215626
54402    gdb_54403             CC(=O)C12CC(C1)OC2       3.22427    1.321330    1.173130   1.7880   75.14 -0.2443 -0.0200  0.2243  1108.6483  0.159202 -423.022665 -423.014450 -423.013506 -423.056063  31.288 -1859.543228 -1871.275136 -1881.944044 -1730.989852
54403    gdb_54404             CC(=O)C12CC(CC1)O2       3.21624    1.345690    1.217510   2.0936   75.02 -0.2431 -0.0183  0.2248  1099.3879  0.158918 -423.029923 -423.021600 -423.020655 -423.063748  31.540 -1864.097688 -1875.761825 -1886.430106 -1735.812258
54404    gdb_54405             NC(=O)C12CC(C1)CC2       3.23577    1.296600    1.194480   3.4529   78.58 -0.2365  0.0335  0.2700  1120.7151  0.173261 -403.179621 -403.171299 -403.170355 -403.213056  32.333 -1945.763592 -1958.316910 -1969.578814 -1810.495869
54405    gdb_54406             NC(=O)C12CC(C1)CO2       3.30173    1.438910    1.191230   2.8179   71.92 -0.2442  0.0270  0.2712  1058.3196  0.149153 -439.100818 -439.092949 -439.092005 -439.133527  30.766 -1759.980767 -1771.040614 -1781.116526 -1637.372411
54406    gdb_54407             NC(=O)C12CC(C1)OC2       3.34264    1.323980    1.189040   3.8684   71.42 -0.2439  0.0224  0.2663  1075.4988  0.148969 -439.094603 -439.086525 -439.085581 -439.128019  30.945 -1756.080799 -1767.009496 -1777.085408 -1633.916092
54407    gdb_54408             NC(=O)C12CC(CC1)O2       3.32465    1.380250    1.219160   2.6223   71.26 -0.2435  0.0247  0.2682  1062.7842  0.149112 -439.104636 -439.096678 -439.095734 -439.137420  30.941 -1762.376597 -1773.380595 -1783.456507 -1639.815304
54408    gdb_54409     [O-]C(=O)C12CC(C1)C[NH2+]2       3.27522    1.421440    1.204070   9.6664   72.14 -0.1992  0.0253  0.2245  1050.8260  0.150034 -439.065409 -439.057975 -439.057031 -439.097678  29.087 -1737.761301 -1749.094114 -1759.170026 -1614.876841
54409    gdb_54410     [O-]C(=O)C12CC(C1)[NH2+]C2       3.28653    1.389380    1.161010  14.1697   73.83 -0.1678 -0.0132  0.1546  1068.5287  0.150296 -439.038329 -439.030729 -439.029784 -439.070947  29.517 -1720.768357 -1731.997004 -1742.072288 -1598.102898
54410    gdb_54411     [O-]C(=O)C12CC(CC1)[NH2+]2       3.31768    1.385120    1.190160   4.6707   70.96 -0.2594  0.0071  0.2665  1063.9393  0.150762 -439.103245 -439.095934 -439.094989 -439.135188  28.980 -1761.503732 -1772.913728 -1782.989012 -1638.414704
54411    gdb_54412      [O-]C(=O)C12C[NH+](C1)CC2       3.34632    1.386820    1.158790  13.0378   72.96 -0.1743 -0.0014  0.1729  1070.2709  0.150409 -439.038480 -439.031012 -439.030068 -439.070964  28.997 -1720.863111 -1732.174589 -1742.250501 -1598.113566
54412    gdb_54413             CC(=O)C12CC1(C)CC2       2.41743    1.475670    1.157880   2.6651   84.59 -0.2338 -0.0102  0.2236  1172.2307  0.180982 -387.099546 -387.090148 -387.089204 -387.133608  35.470 -2044.119980 -2056.887278 -2068.742178 -1902.868332
54413    gdb_54414             CC(=O)C12CC1(C)CO2       2.44892    1.519150    1.191370   2.2226   77.49 -0.2376 -0.0198  0.2178  1121.7436  0.156542 -423.014644 -423.005363 -423.004419 -423.048833  34.099 -1854.509978 -1865.572962 -1876.241870 -1726.452962
54414    gdb_54415             CC(=O)C12CC1(C)OC2       2.54480    1.432590    1.173160   1.5985   77.35 -0.2387 -0.0177  0.2210  1133.7957  0.156702 -423.016158 -423.006934 -423.005990 -423.050279  34.047 -1855.460027 -1866.558778 -1877.227686 -1727.360340
54415    gdb_54416             CC(=O)C12CC1(O)CC2       2.48279    1.562010    1.214710   2.7691   77.54 -0.2261 -0.0160  0.2101  1094.7464  0.157478 -423.024487 -423.015549 -423.014605 -423.058134  33.912 -1860.686549 -1871.964769 -1882.633677 -1732.289423
54416    gdb_54417             CC(=O)C12CC1(O)CN2       2.50666    1.481410    1.180010   1.6142   74.95 -0.2116 -0.0166  0.1951  1104.6346  0.145557 -439.053768 -439.044586 -439.043642 -439.087985  33.855 -1730.456469 -1740.692396 -1750.768308 -1608.794397
54417    gdb_54418             CC(=O)C12CC1(O)CO2       2.53408    1.488400    1.192300   1.9432   71.21 -0.2316 -0.0201  0.2115  1084.9397  0.132693 -458.935420 -458.926320 -458.925375 -458.969550  33.058 -1668.462972 -1677.861802 -1687.344091 -1553.483871
54418    gdb_54419             CC(=O)C12CCC1(C)N2       2.45860    1.495070    1.169160   2.6796   81.64 -0.2260 -0.0214  0.2047  1147.1569  0.169578 -403.142055 -403.132788 -403.131844 -403.175961  34.699 -1922.190589 -1934.150910 -1945.412814 -1787.218423
54419    gdb_54420             CC(=O)C12CCC1(C)O2       2.50141    1.468280    1.139750   2.5190   77.47 -0.2471 -0.0260  0.2212  1147.5095  0.156109 -423.023918 -423.014516 -423.013572 -423.058402  34.418 -1860.329497 -1871.316552 -1881.985460 -1732.457595
54420    gdb_54421             CC12CC1(CC2)C(N)=O       2.47487    1.499010    1.160870   3.1567   80.67 -0.2379  0.0258  0.2637  1138.8188  0.170925 -403.170163 -403.161055 -403.160111 -403.203667  34.986 -1939.828612 -1951.888707 -1963.150611 -1804.604187
54421    gdb_54422     CC12CC1(C[NH2+]2)C([O-])=O       2.48992    1.539990    1.220490  12.7976   73.70 -0.1789 -0.0126  0.1663  1071.3665  0.147733 -439.031735 -439.023187 -439.022243 -439.065002  32.120 -1716.630563 -1727.264331 -1737.340243 -1594.372357
54422    gdb_54423             CC12CC1(CO2)C(N)=O       2.60971    1.461060    1.176190   2.6913   73.31 -0.2392  0.0182  0.2574  1098.9528  0.146540 -439.086143 -439.077166 -439.076222 -439.119766  33.633 -1750.772073 -1761.136639 -1771.212551 -1628.737260
54423    gdb_54424     CC12CC1([NH2+]C2)C([O-])=O       2.47027    1.530830    1.222230   4.8631   72.84 -0.2519  0.0052  0.2571  1078.4597  0.148093 -439.090950 -439.082578 -439.081633 -439.123933  31.804 -1753.788509 -1764.532718 -1774.608002 -1631.352090
54424    gdb_54425             CC12CC1(OC2)C(N)=O       2.49131    1.542750    1.206020   2.5370   73.33 -0.2390  0.0184  0.2575  1085.8966  0.146570 -439.087670 -439.078657 -439.077713 -439.121290  33.611 -1751.730279 -1762.072255 -1772.148167 -1629.693584
54425    gdb_54426             CC12CCC1(N2)C(N)=O       2.51291    1.470070    1.179000   3.0147   76.69 -0.2374  0.0192  0.2566  1121.4094  0.159466 -419.217174 -419.208225 -419.207281 -419.250637  34.105 -1820.724266 -1831.994955 -1842.663863 -1691.851488
54426    gdb_54427             CC12CCC1(O2)C(N)=O       2.55479    1.485960    1.177170   2.5496   73.13 -0.2485  0.0089  0.2574  1104.8517  0.146425 -439.097728 -439.088844 -439.087899 -439.131104  33.655 -1758.041765 -1768.464689 -1778.539974 -1635.851957
54427    gdb_54428             NC(=O)C12CC1(O)CC2       2.54452    1.583050    1.216880   4.0006   73.31 -0.2246  0.0197  0.2443  1062.2746  0.147431 -439.095560 -439.086932 -439.085987 -439.128551  33.386 -1756.681325 -1767.264892 -1777.340176 -1634.249927
54428    gdb_54429             NC(=O)C12CC1(O)CN2       2.55504    1.598480    1.219130   3.2306   69.51 -0.2155  0.0099  0.2254  1042.1404  0.136163 -455.124510 -455.116036 -455.115092 -455.157507  32.617 -1626.243539 -1636.034562 -1645.517478 -1510.193280
54429    gdb_54430             NC(=O)C12CC1(O)CO2       2.52774    1.642960    1.262600   2.2937   65.95 -0.2390  0.0109  0.2499  1009.8574  0.123127 -475.007772 -474.999294 -474.998350 -475.040883  32.035 -1565.260332 -1574.160292 -1583.050212 -1456.019173
54430    gdb_54431     [NH3+]C12CC1(CC2)C([O-])=O       2.51457    1.577020    1.185730   6.0790   72.71 -0.2446  0.0199  0.2646  1072.4608  0.148939 -439.096372 -439.088257 -439.087313 -439.128832  31.795 -1757.190862 -1768.096341 -1778.172253 -1634.426257
54431    gdb_54432     [NH3+]C12CC1(NC2)C([O-])=O       2.49958    1.625450    1.219800   5.9626   69.54 -0.2263  0.0106  0.2368  1038.2185  0.137306 -455.127312 -455.119260 -455.118316 -455.159778  31.291 -1628.001819 -1638.057651 -1647.540567 -1511.618353
54432    gdb_54433     [NH3+]C12CC1(OC2)C([O-])=O       2.71125    1.222730    0.923890   7.0621   69.46 -0.2400 -0.0616  0.1784  1234.0907  0.122748 -475.059468 -475.050432 -475.049488 -475.094270  32.605 -1597.700037 -1606.249848 -1615.139768 -1489.519996
54433    gdb_54434            CC(=O)C12CC(=O)C1N2       3.57375    1.172650    1.002640   2.5047   71.04 -0.2523 -0.0498  0.2026  1171.8579  0.122409 -437.880533 -437.872042 -437.871098 -437.914381  30.780 -1622.092567 -1630.984997 -1639.874917 -1513.569906
54434    gdb_54435            CC(=O)C12CC(=O)C1O2       3.73223    1.164220    0.995240   2.2492   67.48 -0.2584 -0.0576  0.2007  1161.8113  0.109215 -457.755309 -457.746863 -457.745919 -457.789059  30.328 -1555.784319 -1563.816434 -1572.113358 -1453.937725
54435    gdb_54436            CC(=O)C12CC1C(=N)O2       3.32042    1.291070    1.049190   1.1867   72.42 -0.2588 -0.0405  0.2183  1133.1730  0.122383 -437.878561 -437.870200 -437.869256 -437.912032  30.757 -1620.855119 -1629.829126 -1638.719046 -1512.095887
54436    gdb_54437            CC(=O)C12CC1C(=O)C2       3.29809    1.192510    1.010280   2.1877   74.66 -0.2505 -0.0427  0.2079  1183.1131  0.134014 -421.841689 -421.833184 -421.832240 -421.875418  31.525 -1746.321779 -1756.094604 -1765.577520 -1631.347070
54437    gdb_54438            CC(=O)C12CC1C(=O)N2       3.46955    1.229350    1.015260   2.1124   70.87 -0.2530 -0.0380  0.2150  1150.2330  0.122944 -437.901085 -437.892772 -437.891828 -437.934412  30.743 -1634.989132 -1643.993259 -1652.883179 -1526.139539
54438    gdb_54439            CC(=O)C12CC1C(=O)O2       3.33534    1.292860    1.051220   1.4252   66.94 -0.2683 -0.0484  0.2199  1110.7693  0.110342 -457.781519 -457.773314 -457.772369 -457.814939  29.725 -1572.231330 -1580.414674 -1588.710971 -1470.177658
54439    gdb_54440            CC(=O)C12CN1C(=O)C2       3.51487    1.210170    1.041100   3.4100   70.25 -0.2572 -0.0453  0.2119  1145.5462  0.122296 -437.886500 -437.878117 -437.877173 -437.919942  30.745 -1625.836913 -1634.797114 -1643.687034 -1517.059483
54440    gdb_54441            NC(=O)C12CC(=O)C1N2       3.71302    1.183340    1.008160   3.6665   67.11 -0.2522 -0.0386  0.2136  1136.1980  0.112610 -453.953890 -453.945802 -453.944858 -453.986919  30.122 -1519.520574 -1527.776710 -1536.073634 -1416.861356
54441    gdb_54442            NC(=O)C12CC(=O)C1O2       3.87423    1.173090    1.002420   3.3224   63.33 -0.2574 -0.0461  0.2113  1126.4140  0.099320 -473.828073 -473.820009 -473.819065 -473.861085  29.743 -1452.840212 -1460.222856 -1467.926784 -1356.907891
54442    gdb_54443            NC(=O)C12CC1C(=N)O2       3.47487    1.292610    1.060580   2.1706   68.40 -0.2598 -0.0104  0.2494  1100.1414  0.112361 -453.951402 -453.943318 -453.942374 -453.984283  30.302 -1517.959331 -1526.217977 -1534.514901 -1415.207243
54443    gdb_54444            NC(=O)C12CC1C(=O)C2       3.47351    1.183020    1.018870   3.5609   70.80 -0.2483 -0.0254  0.2230  1152.7773  0.123868 -437.912957 -437.904670 -437.903726 -437.946181  31.114 -1642.438919 -1651.459361 -1660.349281 -1533.524692
54444    gdb_54445            NC(=O)C12CC1C(=O)N2       3.38924    1.236550    1.055930   3.5954   66.82 -0.2502 -0.0155  0.2347  1112.3271  0.112229 -453.962450 -453.954197 -453.953253 -453.995739  30.777 -1524.892051 -1533.044648 -1541.341572 -1422.395986
54445    gdb_54446            NC(=O)C12CC1C(=O)O2       3.48416    1.295590    1.064180   1.4101   63.00 -0.2687 -0.0238  0.2449  1077.0996  0.100368 -473.854737 -473.846837 -473.845893 -473.887534  29.234 -1469.572112 -1477.057667 -1484.761595 -1373.504877
54446    gdb_54447            NC(=O)C12CN1C(=O)C2       3.64298    1.189430    1.076360   2.1909   66.09 -0.2582 -0.0245  0.2337  1107.8720  0.112380 -453.958666 -453.950648 -453.949704 -453.991684  29.983 -1522.517557 -1530.817618 -1539.114542 -1419.851437
54447    gdb_54448    [O-]C(=O)C12CC1C(=[NH2+])N2       2.74665    1.563150    1.228860   9.1712   69.01 -0.2087 -0.0464  0.1623  1006.6617  0.111664 -453.909132 -453.900880 -453.899936 -453.942195  30.731 -1491.434526 -1499.587750 -1507.884674 -1388.796644
54448    gdb_54449    [O-]C(=O)C12CN1C(=[NH2+])C2       3.70573    0.684860    0.583350   3.2656   68.93 -0.2179 -0.0804  0.1376  1753.6782  0.106576 -453.921310 -453.910938 -453.909994 -453.961303  33.590 -1499.076330 -1505.899236 -1514.196160 -1400.787086
54449    gdb_54450             CC(=O)C12CC1C1CC21       3.26917    1.369660    1.114110   3.0717   80.53 -0.2183 -0.0100  0.2082  1129.7117  0.158246 -385.844499 -385.836271 -385.835326 -385.877349  32.212 -1884.418312 -1896.142690 -1906.810971 -1755.777085
54450    gdb_54451             CC(=O)C12CC1C1CN21       3.22454    1.443690    1.154660   2.8493   76.98 -0.2297 -0.0170  0.2127  1085.1880  0.146413 -401.884163 -401.876015 -401.875070 -401.917032  31.335 -1760.703658 -1771.589056 -1781.664341 -1638.451727
54451    gdb_54452             CC(=O)C12CC1C1NC21       3.33670    1.372900    1.120460   3.7977   77.02 -0.2177 -0.0114  0.2063  1105.0562  0.146648 -401.884037 -401.875923 -401.874979 -401.916891  31.423 -1760.624592 -1771.531326 -1781.607238 -1638.363248
54452    gdb_54453             CC(=O)C12CC1C1OC21       3.37663    1.372870    1.122180   2.4541   72.80 -0.2386 -0.0187  0.2199  1085.6388  0.133868 -421.768161 -421.760118 -421.759174 -421.801044  30.675 -1700.182297 -1710.245032 -1719.727948 -1584.676716
54453    gdb_54454             CC(=O)C12CC1N1CC21       3.37544    1.370540    1.116200   2.4738   76.91 -0.2305 -0.0182  0.2124  1108.4638  0.146392 -401.881549 -401.873413 -401.872469 -401.914404  31.348 -1759.063349 -1769.956278 -1780.032190 -1636.802633
54454    gdb_54455             CC(=O)C12CN1C1CC21       3.42067    1.394170    1.142380   2.4398   76.47 -0.2332 -0.0236  0.2096  1097.9005  0.146546 -401.880777 -401.872684 -401.871740 -401.913470  31.334 -1758.578912 -1769.498824 -1779.574736 -1636.216540
54455    gdb_54456             CC(=O)C12NC1C1CC21       3.41367    1.370700    1.126760   2.9010   77.57 -0.2157 -0.0220  0.1938  1105.8424  0.146828 -401.887233 -401.879161 -401.878217 -401.919896  31.274 -1762.630110 -1773.563200 -1783.639112 -1640.248913
54456    gdb_54457             CC(=O)C12NC1C1NC21       3.44983    1.375440    1.126610   4.1633   74.23 -0.2124 -0.0243  0.1881  1085.4880  0.134894 -417.916042 -417.908043 -417.907099 -417.948701  30.651 -1632.103846 -1642.193563 -1651.676479 -1516.097512
54457    gdb_54458             CC(=O)C12NC1C1OC21       3.49102    1.375160    1.128130   3.4448   69.98 -0.2324 -0.0310  0.2014  1066.2603  0.122202 -437.800012 -437.792102 -437.791157 -437.832679  29.852 -1571.564915 -1580.821928 -1589.711220 -1462.301165
54458    gdb_54459             CC(=O)C12OC1C1CC21       3.55407    1.356350    1.130470   2.1564   73.11 -0.2392 -0.0296  0.2097  1094.9989  0.133677 -421.769178 -421.761057 -421.760113 -421.802140  30.790 -1700.820474 -1710.834263 -1720.317179 -1585.364465
54459    gdb_54460             CC(=O)C12OC1C1NC21       3.60503    1.359990    1.130980   2.4792   69.66 -0.2318 -0.0319  0.1999  1074.8041  0.121852 -437.798873 -437.790851 -437.789907 -437.831797  30.098 -1570.850182 -1580.036914 -1588.926834 -1461.747703
54460    gdb_54461             CC(=O)C12OC1C1OC21       3.64883    1.359400    1.132430   2.6052   65.66 -0.2551 -0.0386  0.2165  1056.0408  0.109170 -457.681361 -457.673427 -457.672483 -457.714315  29.286 -1509.381283 -1517.734683 -1526.031607 -1407.035193
54461    gdb_54462             NC(=O)C12CC1C1CC21       3.40360    1.368050    1.124450   3.4185   76.24 -0.2175  0.0222  0.2397  1098.9964  0.148238 -401.914128 -401.906199 -401.905255 -401.946530  31.641 -1779.506965 -1790.529788 -1800.605700 -1656.961987
54462    gdb_54463             NC(=O)C12CC1C1CN21       3.35309    1.457760    1.172160   3.1569   72.84 -0.2310  0.0177  0.2488  1048.4264  0.136513 -417.958239 -417.950439 -417.949495 -417.990439  30.708 -1658.582843 -1668.797435 -1678.280351 -1542.288483
54463    gdb_54464             NC(=O)C12CC1C1NC21       3.47479    1.370060    1.131740   3.9530   72.84 -0.2169  0.0201  0.2370  1074.4119  0.136643 -417.953494 -417.945718 -417.944774 -417.985816  30.824 -1655.605313 -1665.834965 -1675.317881 -1539.387509
54464    gdb_54465             NC(=O)C12CC1C1OC21       3.52085    1.369800    1.133300   2.6719   68.71 -0.2399  0.0123  0.2523  1054.9563  0.123888 -437.837722 -437.830020 -437.829076 -437.870063  30.081 -1595.228279 -1604.615814 -1613.505734 -1485.759962
54465    gdb_54466             NC(=O)C12CC1N1CC21       3.51995    1.368140    1.126610   3.4670   72.71 -0.2296  0.0140  0.2436  1077.8404  0.136366 -417.951090 -417.943225 -417.942280 -417.983505  30.835 -1654.096781 -1664.270585 -1673.752873 -1537.937335
54466    gdb_54467             NC(=O)C12CN1C1CC21       3.47489    1.390290    1.182240   2.4860   71.87 -0.2343  0.0122  0.2464  1058.2299  0.136553 -417.952316 -417.944603 -417.943658 -417.984572  30.536 -1654.866107 -1665.135292 -1674.617581 -1538.606887
54467    gdb_54468             NC(=O)C12NC1C1CC21       3.56339    1.370410    1.133400   3.3515   73.13 -0.2135  0.0104  0.2238  1075.7581  0.136697 -417.956925 -417.949101 -417.948157 -417.989193  30.867 -1657.758296 -1667.957828 -1677.440744 -1541.506606
54468    gdb_54469             NC(=O)C12NC1C1NC21       3.60452    1.373400    1.133110   4.4219   69.90 -0.2102  0.0068  0.2170  1056.0065  0.124821 -433.985446 -433.977739 -433.976794 -434.017678  30.172 -1527.051309 -1536.435079 -1545.324371 -1417.154403
54469    gdb_54470             NC(=O)C12NC1C1OC21       3.65344    1.373080    1.134480   3.7440   65.73 -0.2297 -0.0002  0.2296  1036.6340  0.112100 -453.869587 -453.861953 -453.861009 -453.901834  29.407 -1466.619682 -1475.160707 -1483.457631 -1363.469753
54470    gdb_54471             NC(=O)C12OC1C1CC21       3.60880    1.363850    1.136390   4.1437   68.88 -0.2397 -0.0006  0.2392  1064.5941  0.123620 -437.833883 -437.826100 -437.825155 -437.866434  30.254 -1592.819272 -1602.155979 -1611.045271 -1483.482732
54471    gdb_54472             NC(=O)C12OC1C1NC21       3.68797    1.374220    1.147760   1.9401   65.34 -0.2307 -0.0009  0.2298  1038.3919  0.112018 -453.871071 -453.863461 -453.862517 -453.903240  29.466 -1467.550906 -1476.106991 -1484.403915 -1364.352031
54472    gdb_54473             NC(=O)C12OC1C1OC21       3.73519    1.373820    1.149760   2.6478   61.42 -0.2566 -0.0084  0.2482  1019.3630  0.099327 -473.753637 -473.746111 -473.745167 -473.785811  28.674 -1406.130952 -1413.851196 -1421.555124 -1309.672779
54473    gdb_54474              CC(=O)C12CC1C=CC2       3.08270    1.408040    1.118550   2.6904   80.93 -0.2353 -0.0116  0.2238  1125.4317  0.159268 -385.914930 -385.906723 -385.905779 -385.947866  31.907 -1928.614399 -1940.351954 -1951.020862 -1800.027137
54474    gdb_54475              CC(=O)C12CC1N=CN2       3.17484    1.463980    1.156290   3.7974   74.45 -0.2281 -0.0221  0.2059  1063.0562  0.135597 -418.024213 -418.015859 -418.014914 -418.057228  31.295 -1699.982122 -1709.849073 -1719.331362 -1584.199181
54475    gdb_54476              CC(=O)C12CC1N=CO2       3.22455    1.498200    1.175250   2.0986   69.76 -0.2499 -0.0265  0.2234  1035.9174  0.123624 -437.903859 -437.895968 -437.895024 -437.936635  29.398 -1636.729842 -1645.998778 -1654.888698 -1527.534491
54476    gdb_54477              CC(=O)C12CC=CC1N2       3.24343    1.398520    1.120160   2.5697   77.30 -0.2343 -0.0177  0.2166  1107.3383  0.147693 -401.957935 -401.949736 -401.948791 -401.990961  31.194 -1806.996252 -1817.849647 -1827.924932 -1684.842840
54477    gdb_54478              CC(=O)C12CC=CC1O2       3.32696    1.400200    1.124280   1.8154   73.62 -0.2463 -0.0270  0.2193  1091.1040  0.134601 -421.838144 -421.829995 -421.829051 -421.871106  30.654 -1744.097260 -1754.093478 -1763.576394 -1628.641251
54478    gdb_54479              CC(=O)C12CN1C=NC2       3.21684    1.450070    1.157160   3.1615   72.65 -0.2506 -0.0303  0.2204  1065.7285  0.135950 -418.009090 -418.001047 -418.000103 -418.042038  30.082 -1690.492303 -1700.554410 -1710.037326 -1574.667320
54479    gdb_54480              NC(=O)C12CC1C=CC2       3.20996    1.412810    1.129510   3.3019   76.95 -0.2355  0.0126  0.2481  1092.0286  0.149054 -401.985738 -401.977733 -401.976789 -402.018225  31.514 -1824.442884 -1835.418017 -1845.493929 -1701.951245
54480    gdb_54481              NC(=O)C12CC1N=CN2       3.34694    1.446360    1.164280   4.4094   69.90 -0.2345  0.0068  0.2412  1035.5061  0.126420 -434.091186 -434.083579 -434.082635 -434.123316  29.677 -1593.404111 -1602.850631 -1611.740551 -1483.443199
54481    gdb_54482              NC(=O)C12CC1N=CO2       3.35381    1.506360    1.187400   3.1158   65.52 -0.2510 -0.0007  0.2503  1002.8748  0.113523 -453.976019 -453.968351 -453.967407 -454.008321  28.982 -1533.406720 -1541.926410 -1550.223334 -1430.291304
54482    gdb_54483              NC(=O)C12CC=CC1N2       3.33414    1.414400    1.139340   2.8383   73.42 -0.2351 -0.0017  0.2334  1069.1824  0.137982 -418.032604 -418.024875 -418.023931 -418.064781  30.382 -1705.247550 -1715.506695 -1724.989611 -1588.938757
54483    gdb_54484              NC(=O)C12CC=CC1O2       3.41667    1.415400    1.143730   2.0261   69.60 -0.2466 -0.0089  0.2377  1053.4649  0.124817 -437.912153 -437.904448 -437.903504 -437.944320  29.941 -1641.934402 -1651.320054 -1660.209974 -1532.356898
54484    gdb_54485              NC(=O)C12CN1C=NC2       3.29454    1.450450    1.196460   3.2600   68.74 -0.2492 -0.0090  0.2402  1025.5253  0.126230 -434.082478 -434.074895 -434.073950 -434.114667  29.201 -1587.939762 -1597.401343 -1606.290636 -1478.015873
54485    gdb_54486       [O-]C(=O)C12CC1[NH+]=CN2       3.31518    1.498980    1.177970   5.8981   65.69 -0.2393  0.0003  0.2396  1005.1011  0.114179 -453.980679 -453.973278 -453.972334 -454.012660  28.268 -1536.330912 -1545.018147 -1553.315071 -1433.014065
54486    gdb_54487       [O-]C(=O)C12CN1C=[NH+]C2       3.24284    1.515610    1.196310  12.0429   73.81 -0.1965 -0.0955  0.1010   999.1273  0.112799 -453.910870 -453.903384 -453.902440 -453.943063  28.218 -1492.525136 -1501.159033 -1509.455957 -1389.341322
54487    gdb_54488              CC(=O)C12CC1CC2=O       2.49092    1.620340    1.098190   1.9703   74.62 -0.2434 -0.0264  0.2170  1097.3676  0.133916 -421.844614 -421.835926 -421.834982 -421.878817  31.594 -1748.157243 -1757.815234 -1767.298150 -1633.479973
54488    gdb_54489              CC(=O)C12CC1NC2=O       2.57187    1.591650    1.113280   2.4073   70.48 -0.2506 -0.0290  0.2216  1073.0131  0.123011 -437.901534 -437.893118 -437.892174 -437.935092  30.749 -1635.270884 -1644.210377 -1653.100297 -1526.566245
54489    gdb_54490              CC(=O)C12CC1OC2=N       2.60198    1.604640    1.105120   1.3565   71.33 -0.2556 -0.0292  0.2264  1074.1657  0.122582 -437.878270 -437.869901 -437.868957 -437.911806  30.657 -1620.672514 -1629.641501 -1638.531421 -1511.954070
54490    gdb_54491              CC(=O)C12CC1OC2=O       2.62239    1.603710    1.104250   1.4436   66.23 -0.2639 -0.0385  0.2254  1056.9239  0.110461 -457.780946 -457.772672 -457.771728 -457.814582  29.670 -1571.871767 -1580.011814 -1588.308738 -1469.953638
54491    gdb_54492              CC(=O)C12CN1CC2=O       2.52250    1.650490    1.108930   1.8752   71.22 -0.2530 -0.0413  0.2117  1072.9070  0.122063 -437.875589 -437.867061 -437.866117 -437.909662  30.701 -1618.990163 -1627.859375 -1636.749295 -1510.608691
54492    gdb_54493              CC(=O)C12NC1CC2=O       2.55314    1.616030    1.100810   2.2793   71.39 -0.2514 -0.0397  0.2116  1078.3835  0.122374 -437.879523 -437.871000 -437.870056 -437.913204  30.828 -1621.458783 -1630.331133 -1639.221053 -1512.831328
54493    gdb_54494              CC(=O)C12OC1CC2=O       2.59750    1.594630    1.096510   2.7492   67.05 -0.2509 -0.0485  0.2024  1070.3604  0.109164 -457.752007 -457.743470 -457.742526 -457.786156  30.300 -1553.712284 -1561.687296 -1569.984220 -1452.116067
54494    gdb_54495              NC(=O)C12CC1CC2=O       2.56862    1.665230    1.119170   1.7062   70.81 -0.2465 -0.0229  0.2235  1055.5709  0.124375 -437.919944 -437.911817 -437.910873 -437.952774  30.685 -1646.823324 -1655.944168 -1664.834088 -1537.661859
54495    gdb_54496              NC(=O)C12CC1NC2=O       2.64017    1.636610    1.130740   1.8836   66.63 -0.2502 -0.0070  0.2432  1033.7599  0.113223 -453.975783 -453.967774 -453.966830 -454.008522  30.049 -1533.258628 -1541.564337 -1549.861261 -1430.417433
54496    gdb_54497              NC(=O)C12CC1OC2=N       2.67564    1.647880    1.123700   1.4036   67.43 -0.2555 -0.0005  0.2550  1034.0934  0.112927 -453.953468 -453.945575 -453.944631 -453.986057  29.832 -1519.255765 -1527.634265 -1535.931189 -1416.320443
54497    gdb_54498              NC(=O)C12CC1OC2=O       2.70140    1.639680    1.123080   0.6606   62.34 -0.2645 -0.0167  0.2478  1018.0889  0.100740 -473.854944 -473.847117 -473.846172 -473.887603  28.936 -1469.702007 -1477.233370 -1484.936670 -1373.548175
54498    gdb_54499              NC(=O)C12CN1CC2=O       2.60064    1.578270    1.160470   4.7401   67.06 -0.2509 -0.0319  0.2190  1041.7680  0.112300 -453.945248 -453.937177 -453.936233 -453.978260  29.982 -1514.097641 -1522.364444 -1530.661368 -1411.427756
54499    gdb_54500              NC(=O)C12NC1CC2=O       2.63004    1.671190    1.117770   1.6144   67.47 -0.2516 -0.0308  0.2208  1036.7774  0.112743 -453.954377 -453.946362 -453.945417 -453.987084  29.979 -1519.826170 -1528.128115 -1536.424411 -1416.964895
54500    gdb_54501              NC(=O)C12OC1CC2=O       2.67207    1.640750    1.115850   2.4945   63.31 -0.2520 -0.0464  0.2056  1029.4601  0.099546 -473.826905 -473.818867 -473.817923 -473.859873  29.490 -1452.107282 -1459.506240 -1467.210168 -1356.147350
54501    gdb_54502      [O-]C(=O)C12CC1NC2=[NH2+]       2.60955    1.691090    1.144950   5.6383   67.78 -0.2648 -0.0110  0.2539  1021.9273  0.113564 -453.951476 -453.943900 -453.942956 -453.983737  28.801 -1518.005767 -1526.583187 -1534.880111 -1414.864623
54502    gdb_54503              CC(=O)C12CC1CC=C2       3.05681    1.400150    1.116770   2.7087   81.63 -0.2306 -0.0089  0.2217  1134.0015  0.159056 -385.916081 -385.907754 -385.906810 -385.949192  32.066 -1929.336661 -1940.998916 -1951.667824 -1800.859214
54503    gdb_54504              CC(=O)C12CC1NC=N2       3.19419    1.466850    1.153780   3.5681   73.81 -0.2241 -0.0089  0.2151  1066.0139  0.135824 -418.027081 -418.018852 -418.017908 -418.060091  31.025 -1701.781818 -1711.727208 -1721.210124 -1585.995740
54504    gdb_54505              CC(=O)C12CC1OC=N2       3.26380    1.460760    1.156670   1.8373   69.23 -0.2440 -0.0191  0.2249  1048.0449  0.123684 -437.903812 -437.895935 -437.894991 -437.936621  29.372 -1636.700349 -1645.978070 -1654.867990 -1527.525706
54505    gdb_54506              CC(=O)C12CN1CC=C2       3.14608    1.425180    1.146090   2.6763   77.52 -0.2271 -0.0171  0.2100  1100.2908  0.147130 -401.949541 -401.941290 -401.940346 -401.982710  31.263 -1801.728941 -1812.549706 -1822.625618 -1679.665263
54506    gdb_54507              CC(=O)C12NC1CC=C2       3.15272    1.412890    1.123860   2.6911   78.24 -0.2410 -0.0218  0.2192  1109.8651  0.147825 -401.956972 -401.948837 -401.947893 -401.989760  31.111 -1806.391961 -1817.285517 -1827.361429 -1684.089201
54507    gdb_54508              CC(=O)C12OC1CC=C2       3.31958    1.394740    1.111500   2.4603   73.79 -0.2474 -0.0284  0.2191  1102.5753  0.134504 -421.837163 -421.828937 -421.827992 -421.870406  30.719 -1743.481673 -1753.429573 -1762.911862 -1628.201995
54508    gdb_54509              NC(=O)C12CC1CC=C2       3.15889    1.409930    1.131720   3.3758   77.82 -0.2336  0.0052  0.2388  1098.1776  0.149184 -401.986840 -401.978879 -401.977935 -402.019356  31.392 -1825.134399 -1836.137142 -1846.213054 -1702.660958
54509    gdb_54510              NC(=O)C12CC1NC=N2       3.30604    1.485900    1.170790   3.6600   69.79 -0.2230  0.0152  0.2382  1028.2334  0.125892 -434.101599 -434.093651 -434.092707 -434.134005  30.477 -1599.938362 -1609.170902 -1618.060822 -1490.150642
54510    gdb_54511              NC(=O)C12CC1OC=N2       3.38145    1.477120    1.172610   2.3605   65.35 -0.2445 -0.0005  0.2440  1011.2788  0.113816 -453.977990 -453.970438 -453.969494 -454.010156  28.760 -1534.643541 -1543.236021 -1551.532945 -1431.442783
54511    gdb_54512              NC(=O)C12CN1CC=C2       3.23154    1.427740    1.185000   3.0121   73.46 -0.2277  0.0023  0.2300  1059.0901  0.137449 -418.023621 -418.015863 -418.014919 -418.055861  30.389 -1699.610637 -1709.851583 -1719.334499 -1583.341376
54512    gdb_54513              NC(=O)C12NC1CC=C2       3.27828    1.419710    1.135010   3.7224   74.30 -0.2391 -0.0019  0.2372  1076.0774  0.137824 -418.028281 -418.020464 -418.019520 -418.060538  30.568 -1702.534828 -1712.738752 -1722.221668 -1586.276236
54513    gdb_54514              NC(=O)C12OC1CC=C2       3.40864    1.408380    1.131870   2.5486   69.84 -0.2469 -0.0086  0.2383  1064.9108  0.124788 -437.910824 -437.903104 -437.902160 -437.943050  29.952 -1641.100442 -1650.476682 -1659.366602 -1531.559961
54514    gdb_54515       [O-]C(=O)C12CC1NC=[NH+]2       3.31515    1.498990    1.177980   5.8979   65.69 -0.2393  0.0003  0.2396  1005.0972  0.114179 -453.980679 -453.973278 -453.972334 -454.012660  28.268 -1536.330912 -1545.018147 -1553.315071 -1433.014065
54515    gdb_54516               CC(=O)C12CC1CCC2       2.99476    1.320770    1.073960   2.8856   82.87 -0.2373 -0.0068  0.2305  1198.6690  0.183330 -387.124623 -387.116005 -387.115061 -387.158046  33.430 -2059.856023 -2073.112778 -2084.967678 -1918.203397
54516    gdb_54517               CC(=O)C12CC1CCO2       3.00872    1.412760    1.128470   2.8796   76.17 -0.2363 -0.0114  0.2248  1127.7216  0.158732 -423.042706 -423.034181 -423.033237 -423.076099  32.171 -1872.119136 -1883.656516 -1894.325424 -1743.562622
54517    gdb_54518               CC(=O)C12CC1COC2       3.10844    1.337850    1.087090   1.4533   75.95 -0.2460 -0.0166  0.2293  1146.6721  0.159274 -423.042402 -423.033992 -423.033048 -423.075755  31.775 -1871.928373 -1883.537917 -1894.206825 -1743.346759
54518    gdb_54519               CC(=O)C12CC1OCC2       3.09702    1.335670    1.091590   3.0041   75.95 -0.2379 -0.0109  0.2270  1147.7247  0.159161 -423.039399 -423.031004 -423.030059 -423.072636  31.958 -1870.043963 -1881.662920 -1892.331201 -1741.389558
54519    gdb_54520               CC(=O)C12CC1OCO2       3.13076    1.426740    1.142390   2.0363   69.14 -0.2425 -0.0183  0.2242  1079.4523  0.134432 -458.959419 -458.951112 -458.950168 -458.992662  30.711 -1683.522561 -1693.419005 -1702.901921 -1567.986859
54520    gdb_54521               CC(=O)C12CCCC1N2       3.13137    1.313400    1.077670   2.8305   79.08 -0.2336 -0.0111  0.2226  1180.4817  0.171691 -403.167964 -403.159333 -403.158389 -403.201545  32.747 -1938.448720 -1950.808137 -1962.070041 -1803.272613
54521    gdb_54522               CC(=O)C12CCCC1O2       3.22430    1.316260    1.083600   2.1411   75.62 -0.2449 -0.0220  0.2229  1162.3278  0.158711 -423.052019 -423.043447 -423.042503 -423.085494  32.162 -1877.963127 -1889.471015 -1900.139923 -1749.458069
54522    gdb_54523               CC(=O)C12CN1CCC2       3.05747    1.359460    1.101310   2.6703   79.13 -0.2339 -0.0140  0.2198  1162.0792  0.171362 -403.160296 -403.151725 -403.150781 -403.193658  32.747 -1933.636981 -1946.034048 -1957.295952 -1798.323450
54523    gdb_54524               CC(=O)C12COCC1N2       3.27712    1.328310    1.089810   2.2638   72.07 -0.2418 -0.0217  0.2201  1128.8942  0.147802 -439.085720 -439.077339 -439.076395 -439.119277  30.979 -1750.506637 -1761.245198 -1771.321110 -1628.430408
54524    gdb_54525               CC(=O)C12COCC1O2       3.33729    1.331790    1.091320   2.4030   68.82 -0.2503 -0.0333  0.2170  1114.8453  0.134520 -458.964277 -458.955897 -458.954953 -458.997748  30.515 -1686.571000 -1696.421636 -1705.904552 -1571.178370
54525    gdb_54526               NC(=O)C12CC1CCC2       3.10230    1.329560    1.084070   3.4482   79.03 -0.2402  0.0324  0.2726  1163.8638  0.173291 -403.195829 -403.187473 -403.186528 -403.228642  32.957 -1955.934258 -1968.466240 -1979.727517 -1820.276225
54526    gdb_54527               NC(=O)C12CC1CCO2       3.11455    1.423220    1.141510   3.2541   72.07 -0.2368  0.0322  0.2690  1092.8794  0.148719 -439.116079 -439.107781 -439.106837 -439.149018  31.697 -1769.557182 -1780.347827 -1790.423739 -1647.093153
54527    gdb_54528               NC(=O)C12CC1COC2       3.22193    1.345290    1.098400   2.2760   72.11 -0.2486  0.0227  0.2714  1112.2333  0.149059 -439.113356 -439.105126 -439.104181 -439.146284  31.421 -1767.848475 -1778.681791 -1788.757075 -1645.377544
54528    gdb_54529               NC(=O)C12CC1OCC2       3.22117    1.343360    1.097510   4.0209   71.86 -0.2377  0.0271  0.2648  1114.9632  0.149007 -439.110001 -439.101835 -439.100891 -439.142745  31.530 -1765.743183 -1776.616658 -1786.692571 -1643.156789
54529    gdb_54530               NC(=O)C12CC1OCO2       3.25135    1.435140    1.152770   2.7445   64.91 -0.2417  0.0251  0.2668  1046.1624  0.124394 -475.032182 -475.024104 -475.023160 -475.064965  30.254 -1580.577827 -1589.728791 -1598.618711 -1471.130845
54530    gdb_54531               NC(=O)C12CCCC1N2       3.21182    1.323870    1.099290   2.9987   75.18 -0.2342  0.0291  0.2632  1141.2707  0.161922 -419.242696 -419.234523 -419.233578 -419.275414  31.973 -1836.739551 -1848.497187 -1859.165467 -1707.399278
54531    gdb_54532               NC(=O)C12CCCC1O2       3.30752    1.325590    1.104690   2.2864   71.60 -0.2452  0.0177  0.2629  1124.0334  0.148883 -439.126117 -439.117972 -439.117027 -439.158830  31.467 -1775.856118 -1786.742771 -1796.818056 -1653.250272
54532    gdb_54533               NC(=O)C12CN1CCC2       3.13546    1.368190    1.130510   2.9794   75.04 -0.2344  0.0262  0.2606  1120.8859  0.161634 -419.234190 -419.226072 -419.225127 -419.266820  31.856 -1831.401959 -1843.194108 -1853.862389 -1702.006466
54533    gdb_54534               NC(=O)C12COCC1N2       3.36370    1.339170    1.111740   2.7670   68.25 -0.2423  0.0184  0.2607  1089.8495  0.138134 -455.160379 -455.152494 -455.151549 -455.192914  30.173 -1648.751660 -1658.912285 -1668.394574 -1532.411491
54534    gdb_54535               NC(=O)C12COCC1O2       3.42245    1.343080    1.112040   2.8845   64.88 -0.2504  0.0061  0.2565  1076.5717  0.124747 -475.038394 -475.030459 -475.029515 -475.071032  29.806 -1584.475913 -1593.716610 -1602.606530 -1474.937942
54535    gdb_54536       [O-]C(=O)C12CC1CC[NH2+]2       2.93128    1.451990    1.145270   5.3606   71.32 -0.2467  0.0187  0.2654  1087.1481  0.150210 -439.117466 -439.109755 -439.108811 -439.149881  29.891 -1770.427537 -1781.586530 -1791.662442 -1647.634694
54536    gdb_54537       [O-]C(=O)C12CC1C[NH2+]C2       2.89264    1.461780    1.184350   4.9894   71.50 -0.2469  0.0129  0.2599  1068.6303  0.150043 -439.103300 -439.095500 -439.094555 -439.136039  29.993 -1761.538245 -1772.641389 -1782.716673 -1638.948714
54537    gdb_54538       [O-]C(=O)C12CC1[NH2+]CC2       3.11311    1.362500    1.119490  14.3027   72.65 -0.1691 -0.0175  0.1516  1102.8309  0.150391 -439.047551 -439.039710 -439.038765 -439.080286  30.028 -1726.555245 -1737.632662 -1747.707946 -1603.963205
54538    gdb_54539       [O-]C(=O)C12C[NH2+]CC1N2       3.05741    1.384510    1.160300   5.9051   67.97 -0.2463  0.0062  0.2525  1072.9176  0.138072 -455.138885 -455.131021 -455.130077 -455.171981  29.522 -1635.263981 -1645.437785 -1654.920701 -1519.275845
54539    gdb_54540       [O-]C(=O)C12C[NH2+]CC1O2       3.38783    1.337610    1.092590   3.7473   64.27 -0.2478 -0.0121  0.2356  1083.7389  0.125347 -475.028508 -475.020730 -475.019786 -475.061549  29.178 -1578.272359 -1587.611575 -1596.501495 -1468.987274
54540    gdb_54541           CC(=O)C12CC3C(C1)C23       3.31606    1.331030    1.275070   2.5618   78.96 -0.2379 -0.0109  0.2270  1081.1401  0.158730 -385.860517 -385.852292 -385.851348 -385.894434  31.184 -1894.469751 -1906.196012 -1916.864920 -1766.498076
54541    gdb_54542           CC(=O)C12CC3C(C1)N23       3.28238    1.424760    1.280760   2.2523   75.13 -0.2432 -0.0216  0.2216  1042.5558  0.147317 -401.910486 -401.902454 -401.901510 -401.943909  30.237 -1777.221577 -1788.179767 -1798.255679 -1655.317286
54542    gdb_54543           CC(=O)C12CC3C(O1)C23       3.39934    1.478440    1.235760   2.1281   71.83 -0.2399 -0.0278  0.2121  1029.9461  0.134316 -421.774797 -421.766915 -421.765971 -421.808096  29.860 -1704.346447 -1714.510210 -1723.993126 -1589.101909
54543    gdb_54544             CC(=O)C12CC3C1N3C2       3.41430    1.326660    1.265750   2.5006   75.43 -0.2388 -0.0190  0.2199  1064.8064  0.147053 -401.897754 -401.889648 -401.888704 -401.931486  30.269 -1769.232133 -1780.143887 -1790.219799 -1647.521742
54544    gdb_54545           NC(=O)C12CC3C(C1)C23       3.40039    1.431730    1.215040   3.2707   75.33 -0.2407  0.0229  0.2636  1048.7504  0.148637 -401.931531 -401.923578 -401.922634 -401.964779  30.793 -1790.427504 -1801.435267 -1811.511179 -1668.413399
54545    gdb_54546           NC(=O)C12CC3C(C1)N23       3.40528    1.401740    1.342100   2.5657   71.47 -0.2415  0.0266  0.2681  1004.4772  0.137643 -417.985788 -417.978152 -417.977208 -418.018329  29.511 -1675.870089 -1686.187592 -1695.670508 -1559.789709
54546    gdb_54547           NC(=O)C12CC3C(O1)C23       3.50505    1.503850    1.253000   2.6720   68.04 -0.2411  0.0126  0.2538   992.6151  0.124576 -437.849540 -437.842052 -437.841108 -437.881770  29.206 -1602.644181 -1612.166002 -1621.055922 -1493.106210
54547    gdb_54548             NC(=O)C12CC3C1N3C2       3.50506    1.412480    1.218760   2.7680   71.48 -0.2369  0.0146  0.2514  1031.6271  0.136842 -417.968760 -417.960824 -417.959880 -418.002311  29.951 -1665.184865 -1675.314116 -1684.797032 -1549.738270
54548    gdb_54549   [O-]C(=O)C12CC3C([NH2+]1)C23       3.47230    1.495920    1.239890   4.6793   67.78 -0.2537 -0.0019  0.2518   992.5590  0.126197 -437.853504 -437.846602 -437.845658 -437.885071  27.287 -1605.131626 -1615.021168 -1623.911088 -1495.177617
54549    gdb_54550             CC(=O)C12CC3C1CC23       2.98708    1.557070    1.210010   2.5942   80.39 -0.2353 -0.0177  0.2176  1071.0501  0.158582 -385.835819 -385.827743 -385.826799 -385.869165  30.881 -1878.971534 -1890.791294 -1901.460202 -1750.641551
54550    gdb_54551             CC(=O)C12CC3C1CN23       3.01874    1.549500    1.293530   2.1777   76.53 -0.2416 -0.0293  0.2123  1030.7070  0.146806 -401.865995 -401.858009 -401.857065 -401.899227  30.201 -1749.303074 -1760.290129 -1770.366041 -1627.278929
54551    gdb_54552             CC(=O)C12CC3C1OC23       2.99330    1.601690    1.199820   1.8234   72.68 -0.2338 -0.0239  0.2099  1029.6916  0.134248 -421.748603 -421.740718 -421.739774 -421.781533  29.717 -1687.909476 -1698.071357 -1707.554273 -1572.433388
54552    gdb_54553             CC(=O)C12CN3C1CC23       3.10007    1.536920    1.189520   1.9209   76.28 -0.2229 -0.0279  0.1950  1060.9858  0.146691 -401.865724 -401.857677 -401.856732 -401.899600  30.239 -1749.133019 -1760.081796 -1770.157081 -1627.512990
54553    gdb_54554             CC(=O)C12NC3C1NC23       3.00126    1.615510    1.219420   3.4413   73.25 -0.2342 -0.0231  0.2111  1021.1169  0.135687 -417.903188 -417.895403 -417.894458 -417.935892  29.505 -1624.037845 -1634.261849 -1643.744138 -1508.059749
54554    gdb_54555             CC(=O)C12NC3C1OC23       3.03070    1.610850    1.213470   1.9574   69.16 -0.2388 -0.0309  0.2079  1007.3711  0.122533 -437.779575 -437.771821 -437.770877 -437.812284  29.100 -1558.740514 -1568.095418 -1576.985338 -1449.503119
54555    gdb_54556             CC(=O)C12OC3C1CC23       3.09134    1.599050    1.216870   1.6823   72.96 -0.2444 -0.0288  0.2156  1029.5475  0.134031 -421.750668 -421.742720 -421.741775 -421.784044  29.783 -1689.205282 -1699.327630 -1708.809918 -1574.009063
54556    gdb_54557             CC(=O)C12OC3C1NC23       3.15000    1.573300    1.210980   3.0421   69.60 -0.2348 -0.0307  0.2041  1018.2536  0.122196 -437.777898 -437.770025 -437.769080 -437.811558  29.180 -1557.688181 -1566.968412 -1575.857704 -1449.047548
54557    gdb_54558             CC(=O)C12OC3C1OC23       3.20003    1.561340    1.196270   2.5980   65.67 -0.2417 -0.0383  0.2034  1008.1242  0.108958 -457.654277 -457.646405 -457.645461 -457.688794  28.751 -1492.385829 -1500.778135 -1509.075059 -1391.020536
54558    gdb_54559             NC(=O)C12CC3C1CC23       3.06387    1.601820    1.209160   3.3631   76.82 -0.2368  0.0227  0.2595  1035.6747  0.148299 -401.908360 -401.900325 -401.899381 -401.941755  30.586 -1775.887493 -1786.843800 -1796.919712 -1653.965632
54559    gdb_54560             NC(=O)C12CC3C1CN23       3.09850    1.525190    1.348970   2.3080   72.83 -0.2436  0.0185  0.2621   992.2332  0.137029 -417.940782 -417.933221 -417.932277 -417.973111  29.439 -1647.628418 -1657.992985 -1667.475901 -1531.415007
54560    gdb_54561             NC(=O)C12CC3C1OC23       3.10890    1.638110    1.219990   2.1909   68.62 -0.2364  0.0151  0.2515   990.4044  0.124413 -437.823212 -437.815694 -437.814750 -437.855778  28.988 -1586.123124 -1595.626120 -1604.516040 -1476.795996
54561    gdb_54562             NC(=O)C12CN3C1CC23       3.17062    1.572350    1.200530   3.1127   72.77 -0.2241  0.0134  0.2375  1023.1778  0.136555 -417.938480 -417.930577 -417.929633 -417.971580  29.895 -1646.183893 -1656.333851 -1665.816767 -1530.454290
54562    gdb_54563             NC(=O)C12NC3C1NC23       3.10966    1.657490    1.239220   4.3890   69.32 -0.2366  0.0162  0.2528   981.1334  0.125919 -433.977387 -433.970038 -433.969094 -434.009428  28.693 -1521.994214 -1531.602632 -1540.492552 -1411.977454
54563    gdb_54564             NC(=O)C12NC3C1OC23       3.20090    1.571700    1.221230   3.9621   65.52 -0.2376  0.0055  0.2430   986.0327  0.112600 -453.851196 -453.843757 -453.842812 -453.883531  28.443 -1455.079164 -1463.742554 -1472.038850 -1351.984456
54564    gdb_54565             NC(=O)C12OC3C1CC23       3.15174    1.631990    1.236090   2.0575   69.05 -0.2451  0.0143  0.2594   991.2139  0.124169 -437.824665 -437.817039 -437.816095 -437.857193  29.245 -1587.034894 -1596.470120 -1605.360040 -1477.683921
54565    gdb_54566             NC(=O)C12OC3C1NC23       3.22436    1.607270    1.222750   3.5766   65.80 -0.2347  0.0111  0.2458   981.6330  0.112251 -453.851527 -453.843937 -453.842993 -453.884580  28.677 -1455.286870 -1463.855505 -1472.152429 -1352.642713
54566    gdb_54567             NC(=O)C12OC3C1OC23       3.26802    1.592360    1.213010   3.5551   61.83 -0.2432  0.0028  0.2460   970.3807  0.099137 -473.727949 -473.720424 -473.719480 -473.760840  28.205 -1390.011501 -1397.732372 -1405.436300 -1294.003252
54567    gdb_54568     [O-]C(=O)C12CC3C1[NH2+]C23       3.09810    1.676660    1.247440   5.6080   68.87 -0.2532  0.0069  0.2601   974.0030  0.125961 -437.826430 -437.819576 -437.818632 -437.857853  27.011 -1588.142448 -1598.062110 -1606.952030 -1478.098077
54568    gdb_54569     [O-]C(=O)C12[NH2+]C3C1CC23       3.08434    1.640610    1.236070  10.0632   70.28 -0.1965  0.0157  0.2121   985.9580  0.125584 -437.793304 -437.786035 -437.785091 -437.825652  27.648 -1567.355585 -1577.014831 -1585.904751 -1457.891660
54569    gdb_54570             CC(=O)C12CC3CC1C23       3.54725    1.351380    1.135060   2.7855   80.37 -0.2358 -0.0093  0.2265  1118.9641  0.159077 -385.865695 -385.857644 -385.856700 -385.898712  31.005 -1897.718993 -1909.554440 -1920.223348 -1769.182559
54570    gdb_54571             CC(=O)C12CC3CC1N23       3.65085    1.374510    1.143490   3.8007   76.42 -0.2415 -0.0240  0.2175  1094.9919  0.147563 -401.911445 -401.903532 -401.902588 -401.944307  30.094 -1777.823358 -1788.856222 -1798.932134 -1655.567035
54571    gdb_54572             CC(=O)C12CC3CN1C23       3.54774    1.399830    1.157120   2.9439   76.65 -0.2400 -0.0176  0.2224  1083.5050  0.147292 -401.903315 -401.895349 -401.894405 -401.936319  30.180 -1772.721710 -1783.721315 -1793.797227 -1650.554493
54572    gdb_54573             CC(=O)C12CC3OC1C23       3.63079    1.346000    1.152870   2.5918   73.05 -0.2391 -0.0160  0.2231  1076.4844  0.134622 -421.778271 -421.770392 -421.769448 -421.811183  29.738 -1706.526413 -1716.692059 -1726.174975 -1591.039029
54573    gdb_54574             CC(=O)C12CN3CC1C23       3.66828    1.350440    1.136660   1.7774   76.46 -0.2288 -0.0184  0.2104  1097.8530  0.147308 -401.891064 -401.883095 -401.882151 -401.924147  30.188 -1765.034097 -1776.031820 -1786.107732 -1642.916453
54574    gdb_54575             CC(=O)C12OC3CC1C23       3.62729    1.405540    1.179110   2.2596   73.30 -0.2404 -0.0196  0.2209  1061.5650  0.134494 -421.780195 -421.772296 -421.771352 -421.813176  29.756 -1707.733741 -1717.886836 -1727.369752 -1592.289655
54575    gdb_54576             NC(=O)C12CC3CC1C23       3.65976    1.362280    1.149800   3.3074   76.38 -0.2394  0.0288  0.2682  1082.8745  0.148932 -401.936422 -401.928585 -401.927641 -401.968916  30.633 -1793.496651 -1804.577205 -1814.653117 -1671.009404
54576    gdb_54577             NC(=O)C12CC3CC1N23       3.74096    1.357120    1.202590   2.6426   72.21 -0.2420  0.0182  0.2602  1049.8048  0.137895 -417.985837 -417.978360 -417.977415 -418.018000  29.261 -1675.900836 -1686.318113 -1695.800402 -1559.583258
54577    gdb_54578             NC(=O)C12CC3CN1C23       3.68769    1.416590    1.170730   3.0330   72.59 -0.2407  0.0180  0.2587  1047.2503  0.137655 -417.976739 -417.969286 -417.968341 -418.008748  29.346 -1670.191760 -1680.624097 -1690.106385 -1553.777545
54578    gdb_54579             NC(=O)C12CC3OC1C23       3.76502    1.360120    1.161110   3.2745   68.92 -0.2401  0.0203  0.2604  1041.3671  0.124564 -437.848748 -437.841137 -437.840192 -437.881102  29.289 -1602.147194 -1611.591832 -1620.481124 -1492.687034
54579    gdb_54580             NC(=O)C12CN3CC1C23       3.79140    1.359440    1.152180   2.8724   72.48 -0.2277  0.0203  0.2480  1061.9427  0.137123 -417.961831 -417.954037 -417.953093 -417.994448  29.855 -1660.836855 -1671.055212 -1680.538128 -1544.804166
54580    gdb_54581             NC(=O)C12OC3CC1C23       3.75635    1.422710    1.192710   2.5052   69.06 -0.2412  0.0200  0.2613  1025.3745  0.124551 -437.852658 -437.845048 -437.844104 -437.884967  29.272 -1604.600754 -1614.046019 -1622.935939 -1495.112356
54581    gdb_54582     [O-]C(=O)C12CC3[NH2+]C1C23       3.70921    1.384590    1.171410  14.2083   70.14 -0.1723 -0.0155  0.1568  1030.8997  0.125731 -437.790760 -437.783556 -437.782611 -437.822858  27.756 -1565.759202 -1575.459236 -1584.348528 -1456.138400
54582    gdb_54583     [O-]C(=O)C12[NH2+]C3CC1C23       3.76609    1.406450    1.172520   4.6890   68.61 -0.2563  0.0034  0.2596  1028.1368  0.126266 -437.854864 -437.847903 -437.846959 -437.886511  27.332 -1605.985039 -1615.837558 -1624.727478 -1496.081230
54583    gdb_54584               CC(=O)C12CCC1CC2       2.59286    1.339650    1.261890   2.6174   82.12 -0.2340 -0.0067  0.2273  1153.0438  0.181652 -387.089052 -387.079815 -387.078871 -387.124532  33.884 -2037.534901 -2050.403228 -2062.258128 -1897.173060
54584    gdb_54585               CC(=O)C12CCC1CO2       2.64598    1.567160    1.182250   2.3604   75.38 -0.2347 -0.0232  0.2115  1095.9420  0.157932 -423.014812 -423.006088 -423.005144 -423.048931  32.198 -1854.615400 -1866.027906 -1876.696814 -1726.514457
54585    gdb_54586               CC(=O)C12CCC1OC2       2.71134    1.353220    1.247180   2.7452   75.02 -0.2443 -0.0182  0.2261  1113.2733  0.157742 -423.009618 -423.000683 -422.999739 -423.044765  32.218 -1851.356118 -1862.636220 -1873.305128 -1723.900255
54586    gdb_54587               CC(=O)C12CCN1CC2       2.58971    1.476850    1.265870   2.4922   78.23 -0.2188 -0.0153  0.2035  1101.1194  0.170332 -403.124146 -403.115287 -403.114343 -403.158527  32.841 -1910.952530 -1923.168875 -1934.430779 -1776.278431
54587    gdb_54588               CC(=O)C12CNC1CN2       2.65452    1.549670    1.164470   1.6784   75.81 -0.2225 -0.0194  0.2031  1099.0005  0.159473 -419.171061 -419.162387 -419.161443 -419.204979  32.341 -1791.787944 -1803.231198 -1813.900106 -1663.200682
54588    gdb_54589               CC(=O)C12CNC1CO2       2.71265    1.566530    1.180160   1.7034   72.27 -0.2312 -0.0282  0.2030  1074.4767  0.146675 -439.052201 -439.043654 -439.042709 -439.085951  31.514 -1729.473162 -1740.107557 -1750.182842 -1607.518043
54589    gdb_54590               CC(=O)C12COC1CN2       2.71932    1.540100    1.159870   2.8772   72.02 -0.2294 -0.0262  0.2032  1084.0363  0.146807 -439.052331 -439.043806 -439.042862 -439.086204  31.347 -1729.554739 -1740.202939 -1750.278851 -1607.676803
54590    gdb_54591               CC(=O)C12COC1CO2       2.77314    1.557390    1.176720   2.2821   68.46 -0.2473 -0.0352  0.2121  1059.1577  0.134101 -458.932781 -458.924405 -458.923461 -458.966404  30.489 -1666.806976 -1676.660122 -1686.143038 -1551.509727
54591    gdb_54592               NC(=O)C12CCC1CC2       2.62609    1.511040    1.177550   3.2635   78.69 -0.2364  0.0272  0.2636  1114.4492  0.171950 -403.160465 -403.151732 -403.150787 -403.194612  33.280 -1933.743030 -1946.038441 -1957.299717 -1798.922093
54592    gdb_54593               NC(=O)C12CCC1CO2       2.71294    1.581670    1.202730   2.6482   71.62 -0.2352  0.0175  0.2527  1059.7781  0.148253 -439.090125 -439.081827 -439.080883 -439.123356  31.462 -1753.270814 -1764.061458 -1774.137370 -1630.990017
54593    gdb_54594               NC(=O)C12CCC1OC2       2.72701    1.523890    1.165780   2.5860   71.75 -0.2461  0.0144  0.2605  1076.2537  0.147772 -439.081915 -439.073258 -439.072314 -439.116622  31.755 -1748.118965 -1758.684334 -1768.760246 -1626.764372
54594    gdb_54595               NC(=O)C12CCN1CC2       2.67325    1.422920    1.356310   2.9637   74.67 -0.2234  0.0364  0.2598  1061.7955  0.160434 -419.200706 -419.192146 -419.191202 -419.235482  32.071 -1810.390448 -1821.905238 -1832.574146 -1682.341589
54595    gdb_54596               NC(=O)C12CNC1CN2       2.72189    1.570180    1.183390   2.4049   71.95 -0.2246  0.0215  0.2461  1061.2352  0.149848 -435.247599 -435.239373 -435.238429 -435.280667  31.468 -1691.212056 -1702.047254 -1712.123166 -1568.468786
54596    gdb_54597               NC(=O)C12CNC1CO2       2.77642    1.586920    1.200690   2.0302   68.31 -0.2306  0.0118  0.2424  1037.3484  0.137025 -455.127617 -455.119504 -455.118560 -455.160506  30.758 -1628.193210 -1638.210763 -1647.693679 -1512.075179
54597    gdb_54598               NC(=O)C12COC1CN2       2.78774    1.563000    1.178590   3.8391   68.34 -0.2323  0.0136  0.2458  1045.7461  0.137201 -455.128723 -455.120664 -455.119719 -455.161635  30.494 -1628.887235 -1638.938674 -1648.420962 -1512.783637
54598    gdb_54599               NC(=O)C12COC1CO2       2.83829    1.579300    1.197200   3.2408   64.68 -0.2477  0.0041  0.2517  1021.6408  0.124408 -475.008149 -475.000193 -474.999249 -475.040933  29.767 -1565.496903 -1574.724423 -1583.614343 -1456.050548
54599    gdb_54600       [O-]C(=O)C12CCC1C[NH2+]2       2.66927    1.582680    1.188190   5.0397   71.10 -0.2441  0.0063  0.2505  1061.1327  0.149439 -439.089286 -439.081491 -439.080547 -439.122041  29.847 -1752.744334 -1763.850615 -1773.926527 -1630.164843
54600    gdb_54601       [O-]C(=O)C12CCC1[NH2+]C2       2.66904    1.576740    1.208310   4.8536   71.11 -0.2474  0.0083  0.2557  1052.0293  0.149329 -439.080026 -439.072192 -439.071248 -439.112592  30.197 -1746.933600 -1758.015409 -1768.091321 -1624.235510
54601    gdb_54602        [O-]C(=O)C12CC[NH+]1CC2       2.67383    1.449210    1.374020   4.8170   70.57 -0.2444  0.0159  0.2603  1034.9787  0.148813 -439.079809 -439.071847 -439.070902 -439.113344  29.804 -1746.797431 -1757.798919 -1767.874203 -1624.707397
54602    gdb_54603       [O-]C(=O)C12C[NH2+]C1CN2       2.73582    1.579830    1.218390   5.4978   67.92 -0.2324  0.0079  0.2403  1030.2248  0.137753 -455.116450 -455.108727 -455.107783 -455.148892  29.640 -1621.185817 -1631.448099 -1640.931015 -1504.787290
54603    gdb_54604              CC1=C(CCC1)C(=O)C       2.38452    1.404100    0.914510   2.7949   88.30 -0.2333 -0.0409  0.1924  1313.4826  0.181489 -387.143547 -387.133864 -387.132920 -387.178553  35.331 -2071.731004 -2084.319462 -2096.174362 -1931.071724
54604    gdb_54605              CC1=C(COC1)C(=O)C       2.43833    1.419910    0.917800   0.9165   81.30 -0.2391 -0.0521  0.1870  1266.3940  0.157072 -423.060066 -423.050385 -423.049440 -423.095529  33.856 -1883.012692 -1893.824672 -1904.492953 -1755.755122
54605    gdb_54606              CC1=C(CCN1)C(=O)C       2.46082    1.422180    0.925380   4.1909   87.09 -0.1968 -0.0213  0.1755  1277.7640  0.170555 -403.197741 -403.188162 -403.187218 -403.232317  34.862 -1957.134055 -1968.898594 -1980.160498 -1822.582320
54606    gdb_54607              CC(=O)C1=C(CCC1)N       2.51843    1.432250    0.938980   3.0541   85.79 -0.1970 -0.0163  0.1807  1261.9216  0.171067 -403.211392 -403.202002 -403.201057 -403.245537  34.812 -1965.700180 -1977.583318 -1988.844595 -1830.877989
54607    gdb_54608              CC(=O)C1=C(COC1)N       2.58325    1.442070    0.941760   1.7951   78.59 -0.2085 -0.0261  0.1823  1216.4830  0.146332 -439.125266 -439.115583 -439.114639 -439.161709  33.506 -1775.322107 -1785.243652 -1795.319564 -1655.056870
54608    gdb_54609              CC1=C(CCC1)C(=O)N       2.44159    1.417980    0.924470   3.2612   84.44 -0.2352 -0.0188  0.2163  1275.2401  0.171316 -403.214820 -403.205363 -403.204418 -403.249272  34.974 -1967.851281 -1979.692376 -1990.953653 -1833.221735
54609    gdb_54610              CC1=C(CCN1)C(=O)N       2.52343    1.432250    0.935040   3.7810   82.77 -0.1950 -0.0037  0.1913  1240.6758  0.160524 -419.266255 -419.257057 -419.256112 -419.300172  34.287 -1851.523035 -1862.637475 -1873.305755 -1722.935146
54610    gdb_54611      CC1=C(C[NH2+]C1)C([O-])=O       2.44851    1.451070    0.936600  14.4858   78.07 -0.1736 -0.0219  0.1517  1219.9765  0.148859 -439.069339 -439.060508 -439.059564 -439.103410  31.975 -1740.227412 -1750.683594 -1760.759506 -1618.473723
54611    gdb_54612              CC1=C(COC1)C(=O)N       2.50118    1.432090    0.927580   1.6802   77.43 -0.2376 -0.0300  0.2076  1228.6060  0.146944 -439.130850 -439.121446 -439.120502 -439.165692  33.456 -1778.826118 -1788.922737 -1798.998650 -1657.556238
54612    gdb_54613            C1CC(=C(C1)N)C(=O)N       2.57321    1.442120    0.946080   2.5086   81.92 -0.1933  0.0025  0.1958  1227.2629  0.161160 -419.279427 -419.270488 -419.269543 -419.312737  34.268 -1859.788584 -1871.065548 -1881.733829 -1730.819797
54613    gdb_54614            C1C(=C(CO1)N)C(=O)N       2.64396    1.450090    0.948480   0.7122   74.71 -0.2054 -0.0072  0.1982  1182.3004  0.136650 -455.192835 -455.183841 -455.182897 -455.226744  32.898 -1669.118092 -1678.582810 -1688.065726 -1553.640120
54614    gdb_54615      NC1=C(C[NH2+]C1)C([O-])=O       2.58480    1.474720    0.963960  14.5266   75.88 -0.1734 -0.0214  0.1521  1168.9128  0.138466 -455.127295 -455.119038 -455.118094 -455.160469  30.679 -1627.991152 -1637.918344 -1647.401260 -1512.051961
54615    gdb_54616             CC(=O)C1=CC(=N)OC1       4.03215    1.044690    0.838390   3.9986   77.70 -0.2577 -0.0840  0.1737  1312.3237  0.123709 -437.929179 -437.920766 -437.919822 -437.962926  30.279 -1652.618370 -1661.559746 -1670.449666 -1544.032330
54616    gdb_54617             CC(=O)C1=CC(=O)CC1       3.70352    1.036200    0.821930   4.4612   78.32 -0.2473 -0.0894  0.1579  1345.7428  0.134698 -421.887902 -421.879128 -421.878184 -421.922443  31.383 -1775.320852 -1784.924878 -1794.407794 -1660.855681
54617    gdb_54618    NC(=[NH2+])C1=CC(=O)[CH-]N1       4.16804    1.046210    0.841210  10.7744   93.67 -0.1408 -0.0577  0.0830  1294.9977  0.124985 -434.065807 -434.057134 -434.056190 -434.098987  33.155 -1577.478560 -1586.256156 -1595.146076 -1468.176532
54618    gdb_54619    NC(=[NH2+])C1=CC(=O)N[CH-]1       4.21735    1.035140    0.842940   9.8190   88.77 -0.1341 -0.0456  0.0886  1293.9095  0.125094 -434.092954 -434.084441 -434.083497 -434.125733  33.331 -1594.513547 -1603.391544 -1612.281464 -1484.959888
54619    gdb_54620    NC(=[NH2+])C1=CC(=O)O[CH-]1       3.25202    1.053840    0.804490   7.1553   81.98 -0.1787 -0.0297  0.1490  1327.1025  0.110992 -453.976034 -453.966763 -453.965819 -454.009939  34.132 -1533.416133 -1540.929926 -1549.226850 -1431.306613
54620    gdb_54621             NC(=O)C1=CC(=N)OC1       4.15796    1.052420    0.844840   5.1313   73.61 -0.2558 -0.0673  0.1885  1274.9968  0.113412 -453.999928 -453.991680 -453.990735 -454.033402  29.992 -1548.409833 -1556.565567 -1564.861864 -1446.029857
54621    gdb_54622             C1CC(=O)C=C1C(=O)N       3.79778    1.047560    0.829460   5.6705   74.58 -0.2459 -0.0743  0.1716  1305.8557  0.124194 -437.960237 -437.951407 -437.950463 -437.995116  31.210 -1672.107545 -1680.787249 -1689.677169 -1564.231845
54622    gdb_54623           C1C(=CC(=O)N1)C(=O)N       4.10321    1.043450    0.836800   6.2918   70.38 -0.2523 -0.0641  0.1883  1277.0443  0.113379 -454.024903 -454.016390 -454.015446 -454.058738  30.625 -1564.081870 -1572.071315 -1580.368239 -1461.928425
54623    gdb_54624     [O-]C(=O)C1=CC(=[NH2+])NC1       4.12857    1.052410    0.843030  15.0476   72.79 -0.1797 -0.0746  0.1051  1272.9255  0.112487 -453.972568 -453.963916 -453.962972 -454.006712  31.082 -1531.241187 -1539.143408 -1547.440332 -1429.281642
54624    gdb_54625              CC(=O)C1=CC2CC1C2       3.53688    1.213450    1.054450   3.2376   83.21 -0.2371 -0.0494  0.1877  1192.3344  0.159911 -385.883657 -385.875694 -385.874750 -385.916583  30.802 -1908.990310 -1920.880978 -1931.549886 -1780.396773
54625    gdb_54626              CC(=O)C1=CC2CC1O2       3.65605    1.214750    1.055460   2.6824   75.04 -0.2434 -0.0622  0.1811  1155.4520  0.135431 -421.797271 -421.789428 -421.788484 -421.830242  29.599 -1718.449084 -1728.637320 -1738.120236 -1602.998723
54626    gdb_54627              NC(=O)C1=CC2CC1C2       3.68591    1.215060    1.062100   3.7048   79.25 -0.2336 -0.0297  0.2039  1160.2454  0.149665 -401.953757 -401.946014 -401.945070 -401.986301  30.462 -1804.374519 -1815.514059 -1825.589971 -1681.918648
54627    gdb_54628              NC(=O)C1=CC2CC1O2       3.81691    1.215280    1.063320   2.7229   71.18 -0.2416 -0.0438  0.1978  1123.6765  0.125394 -437.867418 -437.859892 -437.858948 -437.899904  29.093 -1613.862787 -1623.360763 -1632.250683 -1504.485458
54628    gdb_54629      [O-]C(=O)C1=CC2CC1[NH2+]2       3.87970    1.304200    1.199880  10.9186   73.03 -0.1990 -0.0362  0.1628  1038.9436  0.125868 -437.820896 -437.813722 -437.812778 -437.852958  27.703 -1584.669813 -1594.388672 -1603.278592 -1475.026420
54629    gdb_54630              CC(=O)C1=CC2CC2C1       3.79270    1.120720    0.938890   3.2491   83.90 -0.2352 -0.0450  0.1902  1272.7975  0.159322 -385.915655 -385.907313 -385.906369 -385.948959  31.810 -1929.069343 -1940.722185 -1951.391093 -1800.713004
54630    gdb_54631              CC(=O)C1=CC2CN2C1       3.89531    1.132930    0.949540   1.8832   80.28 -0.2286 -0.0549  0.1737  1240.7660  0.147515 -401.949835 -401.941623 -401.940678 -401.983085  30.864 -1801.913429 -1812.758667 -1822.833951 -1679.900579
54631    gdb_54632              CC(=O)C1=CC2NC2C1       3.86147    1.123680    0.938990   3.7962   79.83 -0.2395 -0.0499  0.1897  1251.1515  0.147817 -401.953085 -401.944865 -401.943921 -401.986376  31.042 -1803.952833 -1814.793051 -1824.868963 -1681.965711
54632    gdb_54633              CC(=O)C1=CC2OC2C1       3.89065    1.128050    0.941220   2.9820   75.43 -0.2458 -0.0605  0.1853  1228.2676  0.134983 -421.835781 -421.827647 -421.826702 -421.869069  30.308 -1742.614456 -1752.620087 -1762.102375 -1627.363015
54633    gdb_54634              CC(=O)C1=CN2CC2C1       3.90349    1.132700    0.948310   3.6725   80.60 -0.2303 -0.0465  0.1839  1242.7487  0.147639 -401.952941 -401.944698 -401.943754 -401.986192  30.909 -1803.862472 -1814.688257 -1824.764169 -1681.850249
54634    gdb_54635              CC(=O)C1=NC2CC2N1       4.04864    1.197080    0.993040   1.8656   75.73 -0.2215 -0.0543  0.1672  1188.2917  0.135693 -418.027011 -418.018574 -418.017629 -418.060560  31.122 -1701.737892 -1711.552760 -1721.035049 -1586.290041
54635    gdb_54636              CC(=O)C1=NC2CC2O1       4.06132    1.221220    1.016230   2.8721   71.32 -0.2559 -0.0636  0.1923  1158.5096  0.123591 -437.898359 -437.890369 -437.889425 -437.931679  29.310 -1633.278543 -1642.485355 -1651.375275 -1524.424556
54636    gdb_54637              NC(=O)C1=CC2CC2C1       3.94057    1.126530    0.946360   3.7142   79.66 -0.2339 -0.0244  0.2094  1237.3132  0.149130 -401.986392 -401.978262 -401.977318 -402.019244  31.462 -1824.853275 -1835.749969 -1845.825881 -1702.590677
54637    gdb_54638              NC(=O)C1=CC2NC2C1       4.02370    1.126400    0.951040   3.4155   75.53 -0.2407 -0.0334  0.2074  1214.5423  0.137875 -418.024246 -418.016381 -418.015437 -418.056945  30.472 -1700.002830 -1710.176633 -1719.659549 -1584.021596
54638    gdb_54639              NC(=O)C1=CC2OC2C1       4.05645    1.131150    0.953310   2.6321   71.22 -0.2520 -0.0445  0.2074  1191.4879  0.125005 -437.907256 -437.899467 -437.898523 -437.939947  29.769 -1638.861490 -1648.194432 -1657.084352 -1529.612801
54639    gdb_54640              NC(=O)C1=CN2CC2C1       4.05525    1.140100    0.955890   4.2089   76.32 -0.2284 -0.0264  0.2020  1206.8756  0.137515 -418.023198 -418.015221 -418.014277 -418.055928  30.496 -1699.345200 -1709.448723 -1718.931639 -1583.383420
54640    gdb_54641              NC(=O)C1=NC2CC2N1       4.16221    1.216430    1.011780   1.3985   70.90 -0.2160 -0.0265  0.1895  1144.2547  0.125682 -434.101725 -434.093553 -434.092608 -434.135042  30.578 -1600.017428 -1609.109406 -1617.998699 -1490.801369
54641    gdb_54642              NC(=O)C1=NC2CC2O1       4.21876    1.233760    1.027800   3.2896   66.93 -0.2533 -0.0394  0.2140  1120.0083  0.113591 -453.971542 -453.963880 -453.962936 -454.004177  28.814 -1530.597362 -1539.120817 -1547.417741 -1427.690907
54642    gdb_54643             CC(=O)C1=CCC(=O)C1       3.79086    1.021550    0.816810   0.6143   76.38 -0.2464 -0.0591  0.1873  1346.9453  0.133857 -421.883983 -421.875204 -421.874260 -421.918397  31.712 -1772.861645 -1782.462532 -1791.945448 -1658.316779
54643    gdb_54644             CC(=O)C1=CCC(=O)N1       3.90384    1.079990    0.854890   4.3806   74.04 -0.2316 -0.0678  0.1638  1290.4678  0.123310 -437.960871 -437.952298 -437.951354 -437.994658  31.096 -1672.505385 -1681.346360 -1690.236280 -1563.944446
54644    gdb_54645             CC(=O)C1=CNC(=O)C1       4.10258    1.018660    0.824340   0.4496   75.76 -0.2323 -0.0530  0.1793  1318.0313  0.123632 -437.961505 -437.952986 -437.952041 -437.995175  30.920 -1672.903226 -1681.778086 -1690.667378 -1564.268868
54645    gdb_54646             CC(=O)C1=NCC(=N)N1       4.00259    1.102540    0.873690   1.4006   74.06 -0.2396 -0.0744  0.1651  1275.0742  0.124090 -434.116617 -434.107975 -434.107031 -434.150734  30.939 -1609.362292 -1618.159341 -1627.049261 -1500.648240
54646    gdb_54647             CC(=O)C1=NCC(=O)N1       4.02388    1.101310    0.873940   2.3995   68.59 -0.2566 -0.0806  0.1760  1252.4666  0.111961 -454.019842 -454.011429 -454.010484 -454.053757  29.843 -1560.906047 -1568.958243 -1577.254539 -1458.802803
54647    gdb_54648             CC(=O)C1=NCC(=O)O1       4.03043    1.130240    0.892400   3.7742   64.49 -0.2730 -0.0857  0.1873  1220.8551  0.099287 -473.888213 -473.879993 -473.879049 -473.922080  28.688 -1490.578604 -1497.863355 -1505.567283 -1395.182803
54648    gdb_54649           C1C(=O)OC(=N1)C(=N)N       4.05089    1.156960    0.905860   3.2603   65.68 -0.2507 -0.0598  0.1910  1191.7753  0.101924 -470.063014 -470.055153 -470.054209 -470.095795  29.004 -1439.392694 -1446.902095 -1454.606023 -1342.955229
54649    gdb_54650             C1C=C(CC1=O)C(=O)N       3.98040    1.022990    0.822100   1.8264   72.61 -0.2468 -0.0371  0.2097  1311.7794  0.123467 -437.955610 -437.946841 -437.945897 -437.989985  31.501 -1669.204060 -1677.922043 -1686.811963 -1561.012096
54650    gdb_54651             C1C=C(NC1=O)C(=O)N       3.92891    1.082720    0.865180   2.1786   69.83 -0.2317 -0.0440  0.1877  1250.8086  0.113459 -454.024987 -454.016932 -454.015987 -454.057860  30.287 -1564.134581 -1572.411425 -1580.707721 -1461.377472
54651    gdb_54652             C1C(=CNC1=O)C(=O)N       4.32118    1.018030    0.828340   1.0183   71.28 -0.2289 -0.0372  0.1917  1284.7159  0.113372 -454.031053 -454.022740 -454.021796 -454.064270  30.653 -1567.941051 -1576.055997 -1584.352921 -1465.399805
54652    gdb_54653             NC(=O)C1=NCC(=N)N1       4.08142    1.121600    0.884630   2.1903   70.02 -0.2376 -0.0494  0.1882  1231.2265  0.114310 -450.191427 -450.183234 -450.182290 -450.224517  30.290 -1507.702069 -1515.891689 -1524.188613 -1404.720940
54653    gdb_54654           C1C(=O)NC(=N1)C(=O)N       4.10474    1.120380    0.884960   3.4777   64.60 -0.2573 -0.0574  0.1999  1208.7322  0.102178 -470.094536 -470.086573 -470.085629 -470.127415  29.203 -1459.173033 -1466.618427 -1474.322355 -1362.797063
54654    gdb_54655           C1C(=O)OC(=N1)C(=O)N       4.12144    1.147500    0.902610   4.8392   60.54 -0.2723 -0.0653  0.2070  1179.2601  0.089319 -489.961513 -489.953644 -489.952700 -489.994622  28.177 -1387.970842 -1394.586669 -1401.697601 -1298.476763
54655    gdb_54656     [O-]C(=O)C1=CCC(=[NH2+])N1       3.89171    1.113050    0.870430   7.7947   70.53 -0.2218 -0.0443  0.1774  1244.7481  0.113456 -454.011769 -454.003732 -454.002788 -454.044455  30.273 -1555.840167 -1564.128306 -1572.425230 -1452.965714
54656    gdb_54657     [O-]C(=O)C1=CNC(=[NH2+])C1       4.29611    1.024280    0.831280  16.6178   72.41 -0.1648 -0.0704  0.0944  1286.9110  0.112082 -453.953074 -453.944564 -453.943620 -453.986772  31.147 -1519.008526 -1526.999853 -1535.296777 -1416.769112
54657    gdb_54658              CC(=O)C1=CCC2CC12       3.21905    1.265750    0.981910   3.0773   82.75 -0.2367 -0.0457  0.1910  1223.7404  0.159272 -385.915021 -385.906694 -385.905750 -385.948276  31.806 -1928.671502 -1940.333757 -1951.002665 -1800.284415
54658    gdb_54659              CC(=O)C1=CCC2NC12       3.29739    1.267370    0.981300   3.8184   79.34 -0.2360 -0.0481  0.1879  1204.5690  0.147823 -401.953517 -401.945313 -401.944368 -401.986737  31.007 -1804.223917 -1815.074175 -1825.149460 -1682.192242
54659    gdb_54660              CC(=O)C1=CCC2OC12       3.36336    1.264050    0.983260   2.7191   75.25 -0.2455 -0.0570  0.1886  1186.5687  0.134990 -421.836538 -421.828425 -421.827480 -421.869707  30.283 -1743.089480 -1753.108289 -1762.590577 -1627.763366
54660    gdb_54661              CC(=O)C1=CCN2CC12       3.35933    1.261260    0.988890   1.7848   79.17 -0.2301 -0.0547  0.1753  1198.0143  0.147515 -401.949459 -401.941276 -401.940332 -401.982618  30.841 -1801.677485 -1812.540921 -1822.616833 -1679.607532
54661    gdb_54662              CC(=O)C1=CNC2CC12       3.33495    1.269830    0.989080   4.4460   81.68 -0.1961 -0.0225  0.1736  1196.0006  0.147877 -401.967287 -401.958880 -401.957936 -402.000416  31.823 -1812.864716 -1823.587590 -1833.663502 -1690.775937
54662    gdb_54663              CC(=O)C1=NCC2CN12       3.37021    1.365210    1.044050   3.0008   74.25 -0.2468 -0.0637  0.1831  1140.3669  0.135978 -418.008135 -417.999953 -417.999009 -418.041652  29.947 -1689.893032 -1699.867915 -1709.350831 -1574.425101
54663    gdb_54664              NC(=O)C1=CCC2CC12       3.33651    1.279430    0.988730   3.6265   78.91 -0.2367 -0.0245  0.2122  1188.0937  0.149298 -401.986273 -401.978269 -401.977325 -402.018967  31.256 -1824.778602 -1835.754362 -1845.830274 -1702.416857
54664    gdb_54665              NC(=O)C1=CCC2NC12       3.41985    1.278800    0.987900   3.9544   75.48 -0.2385 -0.0285  0.2100  1169.7722  0.137925 -418.024320 -418.016477 -418.015533 -418.056989  30.349 -1700.049265 -1710.236874 -1719.719790 -1584.049207
54665    gdb_54666              NC(=O)C1=CCC2OC12       3.49254    1.274330    0.989030   2.4939   71.42 -0.2472 -0.0385  0.2087  1152.3141  0.125010 -437.907461 -437.899686 -437.898742 -437.940081  29.702 -1638.990130 -1648.331856 -1657.221776 -1529.696887
54666    gdb_54667              NC(=O)C1=CNC2CC12       3.45591    1.279740    0.991940   4.0866   77.12 -0.1974 -0.0048  0.1926  1163.6422  0.137788 -418.035725 -418.027693 -418.026749 -418.068259  31.279 -1707.206005 -1717.275015 -1726.757931 -1591.121233
54667    gdb_54668              NC(=O)C1=NCC2CN12       3.44861    1.387550    1.058340   3.4480   70.33 -0.2455 -0.0435  0.2020  1100.1596  0.126014 -434.081683 -434.073848 -434.072903 -434.114483  29.412 -1587.440893 -1596.744341 -1605.633634 -1477.900412
54668    gdb_54669               CC(=O)C1=CCCC1=O       2.70349    1.416080    0.945370   3.1178   76.96 -0.2424 -0.0707  0.1717  1207.2935  0.134755 -421.891835 -421.883085 -421.882140 -421.926378  31.315 -1777.788845 -1787.407931 -1796.890219 -1663.324929
54669    gdb_54670               CC(=O)C1=CCNC1=O       2.76833    1.451800    0.963610   4.0140   73.15 -0.2469 -0.0667  0.1803  1165.5805  0.123761 -437.958109 -437.949464 -437.948520 -437.992389  30.824 -1670.772205 -1679.567999 -1688.457919 -1562.520628
54670    gdb_54671               CC(=O)C1=CCOC1=N       2.81304    1.436220    0.962030   2.7151   74.69 -0.2537 -0.0694  0.1843  1167.5852  0.123796 -437.931449 -437.923108 -437.922164 -437.965266  30.194 -1654.042815 -1663.029372 -1671.919292 -1545.500701
54671    gdb_54672               CC(=O)C1=CCOC1=O       2.84215    1.444250    0.969060   2.8341   69.15 -0.2605 -0.0807  0.1797  1144.9379  0.111594 -457.833581 -457.825374 -457.824429 -457.867255  29.240 -1604.900703 -1613.082793 -1621.379090 -1503.006419
54672    gdb_54673      NC(=[NH2+])C1=CN[CH-]C1=O       2.75559    1.550620    0.994330   4.8301   75.82 -0.1849 -0.0002  0.1848  1122.7029  0.126724 -434.118195 -434.110243 -434.109299 -434.150483  31.378 -1610.352501 -1619.582531 -1628.472451 -1500.490736
54673    gdb_54674           C1CC(=O)C(=C1)C(=O)N       2.78645    1.443640    0.962150   2.8789   73.42 -0.2452 -0.0638  0.1814  1164.8599  0.125217 -437.969965 -437.961810 -437.960866 -438.003119  30.298 -1678.211952 -1687.315225 -1696.205145 -1569.253799
54674    gdb_54675           C1C=C(C(=O)N1)C(=O)N       2.86046    1.480510    0.981550   3.8291   69.50 -0.2464 -0.0524  0.1940  1123.0542  0.114311 -454.036661 -454.028667 -454.027723 -454.069442  29.740 -1571.460121 -1579.775243 -1588.072167 -1468.645281
54675    gdb_54676               NC(=O)C1=CCOC1=N       2.90540    1.466030    0.980370   2.6570   70.97 -0.2497 -0.0551  0.1946  1124.2316  0.114307 -454.010638 -454.002905 -454.001961 -454.043130  29.127 -1555.130454 -1563.609356 -1571.906280 -1452.134265
54676    gdb_54677           C1C=C(C(=O)O1)C(=O)N       2.93931    1.470540    0.986230   2.0404   65.51 -0.2585 -0.0685  0.1899  1103.5243  0.102081 -473.911187 -473.903557 -473.902613 -473.943638  28.250 -1504.994995 -1512.649978 -1520.353906 -1408.710642
54677    gdb_54678       [O-]C(=O)C1=CCNC1=[NH2+]       2.89169    1.494650    0.991440   7.5448   70.67 -0.2528 -0.0572  0.1956  1112.0171  0.113997 -454.014372 -454.006515 -454.005571 -454.047531  28.764 -1557.473573 -1565.874663 -1574.171587 -1454.895932
54678    gdb_54679                CC(=O)C1=CCCCC1       3.19451    1.113950    0.859550   3.0447   86.68 -0.2366 -0.0394  0.1971  1377.8533  0.183207 -387.141106 -387.132162 -387.131218 -387.175101  33.879 -2070.199254 -2083.251441 -2095.106341 -1928.905563
54679    gdb_54680                CC(=O)C1=CCCOC1       3.31067    1.142200    0.879620   1.9470   79.79 -0.2435 -0.0478  0.1957  1313.5194  0.159068 -423.055508 -423.046762 -423.045818 -423.089377  32.378 -1880.152506 -1891.551207 -1902.220115 -1751.894686
54680    gdb_54681                CC(=O)C1=CCOCC1       3.39466    1.112850    0.867880   2.2320   79.75 -0.2424 -0.0475  0.1949  1323.5526  0.159096 -423.056256 -423.047569 -423.046624 -423.090016  32.294 -1880.621883 -1892.057607 -1902.725887 -1752.295665
54681    gdb_54682                CC(=O)C1=CNCCC1       3.29498    1.136010    0.873720   4.6387   86.19 -0.1956 -0.0123  0.1833  1337.1863  0.172242 -403.196489 -403.187468 -403.186524 -403.230344  33.735 -1956.348414 -1968.463103 -1979.725007 -1821.344245
54682    gdb_54683                CC(=O)C1=NCCCN1       3.32257    1.207430    0.920130   2.2142   79.05 -0.2207 -0.0454  0.1753  1278.2964  0.160224 -419.254414 -419.245395 -419.244451 -419.288954  32.742 -1844.092701 -1855.319465 -1865.988373 -1715.895750
54683    gdb_54684                CC(=O)C1=NCCCO1       3.38656    1.216960    0.929250   3.5632   75.01 -0.2410 -0.0497  0.1913  1256.6230  0.147647 -439.122245 -439.113516 -439.112572 -439.156419  31.503 -1773.426403 -1783.946591 -1794.022503 -1651.737347
54684    gdb_54685              C1CCC(=CC1)C(=O)N       3.29164    1.121370    0.868810   3.5711   82.77 -0.2382 -0.0171  0.2211  1339.2143  0.173149 -403.212403 -403.203726 -403.202782 -403.245831  33.430 -1966.334592 -1978.665144 -1989.927048 -1831.062477
54685    gdb_54686              C1COCC(=C1)C(=O)N       3.42011    1.148590    0.888740   2.6878   75.92 -0.2448 -0.0259  0.2190  1275.9659  0.148930 -439.126391 -439.117898 -439.116954 -439.159780  31.955 -1776.028055 -1786.696336 -1796.772248 -1653.846405
54686    gdb_54687                C1COCC=C1C(=O)N       3.50496    1.119890    0.877450   2.9042   75.86 -0.2437 -0.0253  0.2183  1284.9940  0.149027 -439.127616 -439.119192 -439.118248 -439.160856  31.845 -1776.796754 -1787.508332 -1797.584244 -1654.521605
54687    gdb_54688              C1CC(=CNC1)C(=O)N       3.39381    1.142820    0.881920   4.3886   81.70 -0.1936  0.0056  0.1992  1300.0435  0.162207 -419.265199 -419.256554 -419.255610 -419.298464  33.137 -1850.860386 -1862.321838 -1872.990746 -1721.863361
54688    gdb_54689              C1CNC(=NC1)C(=O)N       3.41332    1.227040    0.932830   1.8951   74.90 -0.2184 -0.0152  0.2032  1234.9013  0.150520 -435.330639 -435.322118 -435.321174 -435.364049  31.963 -1743.320403 -1753.970486 -1764.046398 -1620.791741
54689    gdb_54690              C1CN=C(OC1)C(=O)N       3.49168    1.231680    0.940260   3.8390   70.96 -0.2397 -0.0251  0.2146  1216.1092  0.137665 -455.196508 -455.188095 -455.187151 -455.230139  30.952 -1671.422932 -1681.252233 -1690.735149 -1555.770514
54690    gdb_54691        [O-]C(=O)C1=CCC[NH2+]C1       3.34668    1.155000    0.890260  15.3507   76.97 -0.1666 -0.0233  0.1433  1270.6863  0.150586 -439.063370 -439.055209 -439.054265 -439.096763  30.500 -1736.481810 -1747.358424 -1757.434336 -1614.302671
54691    gdb_54692        [O-]C(=O)C1=CC[NH2+]CC1       3.34658    1.148450    0.886870  16.7971   77.95 -0.1596 -0.0305  0.1290  1272.0164  0.150390 -439.055918 -439.047747 -439.046802 -439.089393  30.520 -1731.805613 -1742.675952 -1752.751236 -1609.677929
54692    gdb_54693             CC(=O)C1C2C3C1CN23       4.01544    1.227660    1.174350   2.0576   75.43 -0.2411 -0.0172  0.2239  1109.6024  0.147380 -401.895076 -401.887211 -401.886267 -401.928108  29.744 -1767.551663 -1778.614647 -1788.690559 -1645.402017
54693    gdb_54694             CC(=O)C1C2C3CC1C23       3.41712    1.334100    1.267290   2.6895   78.16 -0.2304 -0.0095  0.2209  1080.6335  0.159017 -385.856849 -385.848795 -385.847850 -385.890383  30.719 -1892.168048 -1904.001613 -1914.669894 -1763.956037
54694    gdb_54695             CC(=O)C1C2C3CC1N23       3.54884    1.314720    1.261770   1.9202   74.40 -0.2378 -0.0207  0.2171  1068.6118  0.147618 -401.905881 -401.897902 -401.896958 -401.939803  29.718 -1774.331898 -1785.323346 -1795.399258 -1652.740734
54695    gdb_54696             CC(=O)C1C2C3CN1C23       3.45489    1.421030    1.221130   3.7117   74.80 -0.2281 -0.0165  0.2116  1058.3804  0.147184 -401.881744 -401.873829 -401.872885 -401.915103  29.955 -1759.185713 -1770.217322 -1780.293234 -1637.241262
54696    gdb_54697             CC(=O)C1C2C3OC1C23       3.41624    1.441720    1.287080   3.0781   70.43 -0.2347 -0.0081  0.2266  1017.8035  0.134624 -421.770302 -421.762528 -421.761584 -421.803354  29.345 -1701.525794 -1711.757328 -1721.240244 -1586.126261
54697    gdb_54698             CC(=O)C1C2CC3C2N13       3.49965    1.370400    1.306770   3.5593   74.69 -0.2380 -0.0174  0.2206  1045.1224  0.147301 -401.893824 -401.885939 -401.884995 -401.926922  29.815 -1766.766022 -1777.816456 -1787.892368 -1644.657791
54698    gdb_54699             CC(=O)N1C2C3CC1C23       3.45367    1.432510    1.251190   3.7023   75.98 -0.2254  0.0229  0.2483  1045.7858  0.147642 -401.914136 -401.906296 -401.905352 -401.947011  29.847 -1779.511985 -1790.590656 -1800.666568 -1657.263819
54699    gdb_54700             NC(=O)C1C2C3C1CN23       4.15750    1.238230    1.191370   3.3141   71.85 -0.2383  0.0248  0.2631  1070.1117  0.137065 -417.967083 -417.959243 -417.958299 -418.000244  29.457 -1664.132533 -1674.322024 -1683.804940 -1548.441208
54700    gdb_54701             NC(=O)C1C2C3CC1C23       3.57189    1.334660    1.270060   3.3886   74.84 -0.2330  0.0282  0.2612  1049.9674  0.148877 -401.928281 -401.920386 -401.919441 -401.961712  30.361 -1788.388100 -1799.432258 -1809.507543 -1666.488829
54701    gdb_54702             NC(=O)C1C2C3CC1N23       3.70878    1.334160    1.246360   3.0459   71.17 -0.2379  0.0174  0.2553  1037.5806  0.137653 -417.977895 -417.970131 -417.969187 -418.010949  29.290 -1670.917160 -1681.154342 -1690.637258 -1555.158692
54702    gdb_54703             NC(=O)C1C2C3CN1C23       3.54628    1.443510    1.239620   4.6204   71.16 -0.2265  0.0254  0.2519  1019.5639  0.136826 -417.953007 -417.945154 -417.944210 -417.986329  29.721 -1655.299716 -1665.481050 -1674.963966 -1539.709421
54703    gdb_54704             NC(=O)C1C2C3OC1C23       3.72993    1.402400    1.229480   3.5189   67.26 -0.2310  0.0236  0.2546  1005.5971  0.125490 -437.845573 -437.838407 -437.837462 -437.877753  28.176 -1600.154853 -1609.878732 -1618.768025 -1490.585506
54704    gdb_54705             NC(=O)C1C2CC3C2N13       3.40308    1.471980    1.325460   2.6182   70.54 -0.2376  0.0314  0.2689   989.8856  0.137397 -417.970712 -417.963139 -417.962195 -418.003315  29.282 -1666.409763 -1676.766799 -1686.249715 -1550.368289
54705    gdb_54706             NC(=O)N1C2C3CC1C23       3.93601    1.358860    1.149960   3.4512   72.63 -0.2221  0.0517  0.2737  1062.5881  0.137652 -417.972570 -417.965252 -417.964308 -418.004478  29.111 -1667.575675 -1678.092725 -1687.575641 -1551.098082
54706    gdb_54707     [O-]C(=O)C1C2C3[NH2+]C1C23       3.70809    1.431390    1.252920   6.5838   67.17 -0.2389  0.0178  0.2567   990.0015  0.126695 -437.848402 -437.841785 -437.840841 -437.879686  26.363 -1601.930076 -1611.998457 -1620.888377 -1491.798481
54707    gdb_54708             CC(=O)C1C2C3CC2C13       4.40011    1.160690    1.063230   2.4843   80.37 -0.2351 -0.0113  0.2238  1186.3945  0.158647 -385.832806 -385.824832 -385.823887 -385.866025  30.430 -1877.080849 -1888.964615 -1899.632895 -1748.671173
54708    gdb_54709             CC(=O)C1C2C3CC2N13       4.24376    1.216280    1.122820   1.9258   76.69 -0.2411 -0.0204  0.2207  1131.5223  0.146698 -401.864114 -401.856187 -401.855243 -401.897343  29.836 -1748.122730 -1759.146808 -1769.222720 -1626.096702
54709    gdb_54710             CC(=O)C1C2C3CN2C13       4.52637    1.172510    1.070550   1.3475   76.70 -0.2341 -0.0202  0.2139  1160.8954  0.146850 -401.863017 -401.855122 -401.854178 -401.896310  29.697 -1747.434352 -1758.478511 -1768.554423 -1625.448485
54710    gdb_54711             CC(=O)C1C2C3OC2C13       4.74762    1.153310    1.052200   3.4705   72.76 -0.2372 -0.0224  0.2148  1147.7780  0.134295 -421.745714 -421.737953 -421.737009 -421.779107  29.211 -1686.096603 -1696.336295 -1705.819211 -1570.911051
54711    gdb_54712             CC(=O)N1C2C3CC2C13       4.33516    1.200340    1.097500   3.6742   77.75 -0.2258  0.0236  0.2494  1144.1406  0.147028 -401.884434 -401.876530 -401.875586 -401.917524  29.786 -1760.873713 -1771.912224 -1781.988136 -1638.760461
54712    gdb_54713             CC(=O)N1C2C3NC2C13       4.41435    1.198610    1.093290   3.9436   73.79 -0.2321  0.0184  0.2504  1122.8641  0.135408 -417.915976 -417.908177 -417.907233 -417.949042  29.142 -1632.062430 -1642.277649 -1651.760565 -1516.311493
54713    gdb_54714             CC(=O)N1C2C3OC2C13       4.46907    1.196300    1.089430   2.5909   69.50 -0.2378  0.0130  0.2508  1105.2228  0.122240 -437.792339 -437.784587 -437.783643 -437.825442  28.700 -1566.750038 -1576.106198 -1584.996118 -1457.759883
54714    gdb_54715             NC(=O)C1C2C3CC2C13       4.67326    1.167240    1.055830   3.2522   77.10 -0.2372  0.0276  0.2648  1153.9374  0.148269 -401.905014 -401.897002 -401.896058 -401.939281  30.140 -1773.787848 -1784.758588 -1794.834500 -1652.413175
54715    gdb_54716             NC(=O)C1C2C3CC2N13       4.33409    1.237280    1.135400   2.7166   72.64 -0.2398  0.0316  0.2714  1087.2568  0.136894 -417.938266 -417.930740 -417.929796 -417.970705  29.154 -1646.049606 -1656.436135 -1665.919051 -1529.905220
54716    gdb_54717             NC(=O)C1C2C3CN2C13       4.77811    1.182350    1.067560   2.2727   73.33 -0.2306  0.0197  0.2503  1125.8999  0.136729 -417.935474 -417.927703 -417.926759 -417.968667  29.325 -1644.297601 -1654.530390 -1664.013306 -1528.626357
54717    gdb_54718             NC(=O)C1C2C3OC2C13       4.83564    1.176300    1.068690   4.6793   69.02 -0.2330  0.0203  0.2533  1101.4388  0.124013 -437.818272 -437.810603 -437.809659 -437.851137  28.922 -1583.023229 -1592.431472 -1601.321392 -1473.883727
54718    gdb_54719             NC(=O)N1C2C3CC2C13       4.45079    1.234850    1.137920   3.2345   73.28 -0.2282  0.0468  0.2750  1091.3003  0.137121 -417.949191 -417.941836 -417.940892 -417.981265  28.977 -1652.905142 -1663.398975 -1672.881891 -1536.531715
54719    gdb_54720             NC(=O)N1C2C3NC2C13       4.53499    1.233830    1.133900   4.0082   69.40 -0.2339  0.0418  0.2757  1069.8236  0.125552 -433.980898 -433.973660 -433.972716 -434.012935  28.304 -1524.197398 -1533.875469 -1542.765389 -1414.178128
54720    gdb_54721             NC(=O)N1C2C3OC2C13       4.59309    1.232660    1.131520   3.1329   65.15 -0.2400  0.0366  0.2765  1051.4383  0.112434 -453.857411 -453.850230 -453.849286 -453.889445  27.850 -1458.979133 -1467.804419 -1476.101343 -1355.695544
54721    gdb_54722     [O-]C(=O)C1C2C3[NH2+]C2C13       5.29050    1.226670    1.135780   5.3876   68.21 -0.2582  0.0065  0.2647  1054.7795  0.126855 -437.867440 -437.860693 -437.859749 -437.898476  26.975 -1613.876592 -1623.863398 -1632.753318 -1503.589375
54722    gdb_54723             CC(=O)C1C2C3CC3C12       2.92344    1.353090    1.329920   2.8800   78.42 -0.2125 -0.0104  0.2021  1076.4821  0.157870 -385.827258 -385.818941 -385.817996 -385.860452  32.077 -1873.599429 -1885.267959 -1895.936240 -1745.174065
54723    gdb_54724             CC(=O)C1C2C3CC3N12       2.97046    1.404590    1.373440   1.7514   74.81 -0.2305 -0.0202  0.2103  1034.1189  0.146130 -401.864062 -401.855901 -401.854957 -401.896963  31.192 -1748.090099 -1758.967340 -1769.043252 -1625.858249
54724    gdb_54725             CC(=O)C1C2C3CN3C12       3.05888    1.343230    1.309890   1.8262   75.27 -0.2254 -0.0198  0.2056  1063.5516  0.146156 -401.865422 -401.857181 -401.856237 -401.898806  31.140 -1748.943512 -1759.770552 -1769.846464 -1627.014748
54725    gdb_54726             CC(=O)C1C2C3NC3C12       2.95534    1.473810    1.424330   4.0458   75.47 -0.2122  0.0152  0.2275  1008.1365  0.146454 -401.872232 -401.864183 -401.863239 -401.904894  31.132 -1753.216848 -1764.164370 -1774.240282 -1630.835023
54726    gdb_54727             CC(=O)C1C2C3OC3C12       2.97899    1.510920    1.463150   4.0209   71.16 -0.2255  0.0055  0.2310   977.7387  0.133764 -421.757105 -421.749129 -421.748185 -421.789800  30.350 -1693.244558 -1703.349335 -1712.832251 -1577.621004
54727    gdb_54728             CC(=O)N1C2C3CC3C12       4.02778    1.152920    1.050680   3.4265   77.70 -0.2248  0.0117  0.2364  1185.7160  0.146164 -401.889426 -401.881152 -401.880208 -401.923020  31.143 -1764.006238 -1774.812570 -1784.888482 -1642.209251
54728    gdb_54729             CC(=O)N1C2C3NC3C12       3.04465    1.517560    1.495200   4.7625   72.31 -0.2284  0.0324  0.2608   967.8699  0.134877 -417.928833 -417.920913 -417.919968 -417.961586  30.155 -1640.130313 -1650.269604 -1659.751892 -1524.182965
54729    gdb_54730             CC(=O)N1C2C3OC3C12       4.12927    1.166610    1.058920   4.0153   70.31 -0.2374  0.0100  0.2474  1141.1065  0.121668 -437.804128 -437.796047 -437.795103 -437.837700  29.664 -1574.147742 -1583.297451 -1592.187371 -1465.451888
54730    gdb_54731             NC(=O)C1C2C3CC3C12       2.99326    1.379750    1.347140   3.6001   74.43 -0.2125  0.0299  0.2423  1038.9827  0.147865 -401.899444 -401.891394 -401.890450 -401.932170  31.614 -1770.292623 -1781.239517 -1791.315429 -1647.950958
54731    gdb_54732             NC(=O)C1C2C3CC3N12       3.05188    1.430830    1.397690   2.5163   70.84 -0.2295  0.0221  0.2516   997.5727  0.136018 -417.937128 -417.929147 -417.928203 -417.969715  30.819 -1645.335501 -1655.436513 -1664.919429 -1529.283986
54732    gdb_54733             NC(=O)C1C2C3CN3C12       3.10441    1.367560    1.347300   2.3669   71.32 -0.2262  0.0221  0.2483  1021.0738  0.136117 -417.937693 -417.929700 -417.928756 -417.970561  30.718 -1645.690043 -1655.783525 -1665.266441 -1529.814859
54733    gdb_54734             NC(=O)C1C2C3NC3C12       3.04961    1.457300    1.414460   4.5688   71.36 -0.2139  0.0447  0.2586   988.6527  0.136633 -417.941514 -417.933877 -417.932932 -417.973602  30.395 -1648.087755 -1658.404631 -1667.886919 -1531.723114
54734    gdb_54735             NC(=O)C1C2C3OC3C12       3.07132    1.504600    1.462680   4.3234   67.28 -0.2286  0.0397  0.2683   953.9938  0.123891 -437.827113 -437.819532 -437.818588 -437.859269  29.671 -1588.571036 -1598.034500 -1606.924420 -1478.986630
54735    gdb_54736             NC(=O)N1C2C3CC3C12       4.27864    1.158990    1.056890   3.1771   73.05 -0.2198  0.0364  0.2562  1150.1540  0.136300 -417.955086 -417.947376 -417.946432 -417.987550  30.419 -1656.604307 -1666.875375 -1676.358291 -1540.475609
54736    gdb_54737             NC(=O)N1C2C3NC3C12       4.35063    1.164380    1.059720   3.8489   70.07 -0.2157  0.0376  0.2533  1129.1652  0.124547 -433.986015 -433.978429 -433.977485 -434.018398  29.652 -1527.408362 -1536.868060 -1545.757980 -1417.606209
54737    gdb_54738             NC(=O)N1C2C3OC3C12       4.40787    1.170630    1.063140   3.1624   65.69 -0.2336  0.0282  0.2618  1106.1854  0.111813 -453.869836 -453.862345 -453.861401 -453.902198  28.896 -1466.775932 -1475.406691 -1483.703615 -1363.698166
54738    gdb_54739            CC(=O)C1C2CC(=O)C12       3.19062    1.298050    1.132430   5.3431   74.26 -0.2372 -0.0308  0.2064  1122.1301  0.134196 -421.836381 -421.827987 -421.827042 -421.869872  31.117 -1742.990961 -1752.833440 -1762.315728 -1627.866905
54739    gdb_54740            CC(=O)C1C2CC(=O)N12       3.17766    1.378710    1.188300   5.4101   70.59 -0.2461 -0.0433  0.2028  1070.3185  0.122361 -437.881317 -437.873049 -437.872104 -437.914583  30.360 -1622.584534 -1631.616899 -1640.506191 -1513.696663
54740    gdb_54741              CC(=O)C1C2N1CC2=O       2.79563    1.287600    1.236590   3.2248   70.09 -0.2516 -0.0408  0.2108  1090.3685  0.122140 -437.866166 -437.857743 -437.856798 -437.900619  30.383 -1613.077145 -1622.012246 -1630.901539 -1504.934127
54741    gdb_54742            CC(=O)C1C2NC(=O)C12       2.77012    1.363850    1.274590   4.7148   69.14 -0.2436 -0.0351  0.2085  1060.5414  0.123210 -437.893430 -437.885127 -437.884183 -437.927401  30.195 -1630.185551 -1639.195953 -1648.085873 -1521.740073
54742    gdb_54743            CC(=O)C1C2OC(=N)C12       3.34778    1.326570    1.138270   4.7331   71.67 -0.2483 -0.0271  0.2212  1098.2921  0.122530 -437.868013 -437.859758 -437.858814 -437.901481  30.323 -1614.236155 -1623.276677 -1632.166597 -1505.475040
54743    gdb_54744            CC(=O)C1C2OC(=O)C12       3.33849    1.357250    1.156620   6.2266   66.21 -0.2581 -0.0348  0.2232  1065.8111  0.110462 -457.771991 -457.763905 -457.762961 -457.805282  29.310 -1566.252424 -1574.510442 -1582.807366 -1464.117804
54744    gdb_54745            CC(=O)N1C2CC(=O)C12       3.88838    1.083210    0.901710   1.3316   72.16 -0.2445 -0.0344  0.2100  1250.9017  0.121880 -437.880218 -437.871663 -437.870719 -437.914264  30.651 -1621.894902 -1630.747171 -1639.637091 -1513.496487
54745    gdb_54746            NC(=O)C1C2CC(=O)C12       2.86208    1.419840    1.191240   1.7575   68.97 -0.2500 -0.0219  0.2281  1047.9582  0.123910 -437.906191 -437.897929 -437.896985 -437.940056  30.738 -1638.193193 -1647.229323 -1656.119243 -1529.681199
54746    gdb_54747            NC(=O)C1C2CC(=O)N12       3.16285    1.412180    1.216350   6.0694   66.93 -0.2420 -0.0155  0.2265  1026.1386  0.112261 -453.952603 -453.944529 -453.943585 -453.985584  29.962 -1518.712970 -1526.977891 -1535.274815 -1416.023632
54747    gdb_54748              NC(=O)C1C2N1CC2=O       2.74927    1.408310    1.261500   3.2332   65.67 -0.2532 -0.0322  0.2210  1025.7269  0.112009 -453.937847 -453.929750 -453.928806 -453.971565  29.916 -1509.453447 -1517.703935 -1526.000859 -1407.226583
54748    gdb_54749            NC(=O)C1C2NC(=O)C12       2.81366    1.381770    1.296280   5.0247   65.49 -0.2440 -0.0054  0.2386  1021.7947  0.113304 -453.964974 -453.957055 -453.956111 -453.998515  29.568 -1526.475883 -1534.838068 -1543.134992 -1424.137951
54749    gdb_54750            NC(=O)C1C2OC(=N)C12       3.06695    1.317250    1.210460   3.3267   67.23 -0.2495 -0.0090  0.2406  1048.8959  0.112895 -453.941691 -453.933887 -453.932943 -453.974573  29.534 -1511.865591 -1520.299940 -1528.596864 -1409.114130
54750    gdb_54751            NC(=O)C1C2OC(=O)C12       3.09554    1.327790    1.210520   3.0011   62.09 -0.2564 -0.0267  0.2297  1027.1545  0.100885 -473.845016 -473.837379 -473.836435 -473.877829  28.489 -1463.472097 -1471.122687 -1478.826615 -1367.414902
54751    gdb_54752            NC(=O)N1C2CC(=O)C12       4.11065    1.085780    0.917270   1.2145   67.71 -0.2431 -0.0316  0.2115  1210.5284  0.111846 -453.947360 -453.939262 -453.938318 -453.980824  30.009 -1515.422940 -1523.672801 -1531.969725 -1413.036689
54752    gdb_54753    [O-]C(=O)C1C2CC(=[NH2+])N12       3.04294    1.803920    1.425710   2.9755   64.05 -0.2661 -0.0035  0.2626   902.6982  0.114398 -453.946122 -453.939341 -453.938397 -453.977049  27.242 -1514.646084 -1523.722374 -1532.019298 -1410.667842
54753    gdb_54754    [O-]C(=O)C1C2NC(=[NH2+])C12       3.03774    1.802450    1.406400   2.7235   64.15 -0.2457  0.0061  0.2517   905.3025  0.114583 -453.943276 -453.936459 -453.935515 -453.974281  27.468 -1512.860193 -1521.913893 -1530.210817 -1408.930897
54754    gdb_54755             CC(=O)C1C2CC1(C)C2       2.57401    1.381650    1.143010   2.6927   83.80 -0.2353 -0.0134  0.2218  1185.1174  0.181275 -387.068104 -387.058999 -387.058055 -387.102227  34.473 -2024.389842 -2037.341000 -2049.195900 -1883.176472
54755    gdb_54756             CC(=O)C1C2CC1(C)O2       2.70648    1.334030    1.127960   2.0996   76.33 -0.2333 -0.0244  0.2089  1163.5909  0.156471 -422.982732 -422.973689 -422.972745 -423.017006  33.591 -1834.484911 -1845.697242 -1856.366150 -1706.481233
54756    gdb_54757             CC(=O)C1C2CC1(O)C2       2.63891    1.443870    1.159490   2.6659   76.11 -0.2350 -0.0107  0.2243  1122.7790  0.157665 -422.996554 -422.987724 -422.986779 -423.030377  33.319 -1843.158340 -1854.504331 -1865.172611 -1714.871655
54757    gdb_54758             CC(=O)C1N2CC1(C)C2       2.59353    1.393310    1.157500   3.8907   80.33 -0.2323 -0.0218  0.2105  1163.1310  0.169540 -403.089769 -403.080760 -403.079816 -403.123807  33.733 -1889.380653 -1901.502872 -1912.764776 -1754.491319
54758    gdb_54759             CC(=O)C1N2CC1(O)C2       2.65855    1.452860    1.173080   3.6076   72.98 -0.2422 -0.0191  0.2231  1101.9120  0.146002 -439.020345 -439.011622 -439.010677 -439.054049  32.517 -1709.483236 -1720.007189 -1730.082474 -1587.499251
54759    gdb_54760             CC(=O)N1C2CC1(C)C2       2.66905    1.526920    1.164440   3.3051   81.08 -0.2265  0.0202  0.2467  1129.0769  0.169488 -403.121455 -403.112420 -403.111476 -403.155312  33.878 -1909.263903 -1921.369807 -1932.631711 -1774.260990
54760    gdb_54761             CC12CC(C1)C2C(N)=O       2.72889    1.390830    1.146670   3.1498   80.10 -0.2395  0.0269  0.2664  1149.9822  0.171038 -403.140734 -403.131822 -403.130878 -403.174759  34.108 -1921.361649 -1933.544737 -1944.806641 -1786.464157
54761    gdb_54762             CC12CC(C1)N2C(N)=O       2.73276    1.560850    1.196070   2.9674   77.02 -0.2293  0.0448  0.2741  1083.6934  0.159624 -419.186676 -419.178206 -419.177262 -419.219559  33.060 -1801.586497 -1813.157763 -1823.826671 -1672.349763
54762    gdb_54763     CC12CC([NH2+]1)C2C([O-])=O       2.78702    1.336060    1.259050   6.1480   72.83 -0.2487  0.0162  0.2648  1087.5342  0.148458 -439.064975 -439.057118 -439.056174 -439.097448  30.397 -1737.488962 -1748.556339 -1758.632251 -1614.732514
54763    gdb_54764             CC12CC(O1)C2C(N)=O       2.81742    1.317490    1.243740   2.8882   72.95 -0.2359  0.0235  0.2593  1098.2388  0.146996 -439.060873 -439.052396 -439.051452 -439.094231  32.545 -1734.914920 -1745.593241 -1755.669153 -1612.713818
54764    gdb_54765             CC12CN(C1)C2C(N)=O       2.68305    1.509020    1.145400   2.0411   76.04 -0.2399  0.0279  0.2677  1110.6296  0.159729 -419.167709 -419.159068 -419.158124 -419.201045  33.054 -1789.684533 -1801.148495 -1811.817403 -1660.732061
54765    gdb_54766      CC12C[NH+](C1)C2C([O-])=O       2.63327    1.558140    1.194350  10.1043   73.42 -0.1940  0.0139  0.2079  1067.6782  0.148042 -439.013163 -439.004994 -439.004050 -439.046236  30.879 -1704.976466 -1715.848059 -1725.923971 -1582.596523
54766    gdb_54767             NC(=O)C1C2CC1(O)C2       2.79112    1.498550    1.166840   4.2986   72.20 -0.2521  0.0195  0.2715  1075.9222  0.147981 -439.071949 -439.063593 -439.062649 -439.105224  32.319 -1741.865210 -1752.619459 -1762.695371 -1619.612024
54767    gdb_54768             NC(=O)C1N2CC1(O)C2       2.75017    1.536210    1.166920   5.2296   68.95 -0.2421  0.0250  0.2671  1054.1723  0.136136 -455.092729 -455.084419 -455.083475 -455.125923  31.804 -1606.300676 -1616.194610 -1625.677526 -1490.374036
54768    gdb_54769     [NH3+]C12CC(C1)C2C([O-])=O       2.72519    1.527890    1.175930   5.9537   72.01 -0.2488  0.0224  0.2712  1066.7721  0.149204 -439.069282 -439.061469 -439.060525 -439.101713  30.791 -1740.191644 -1751.286630 -1761.362542 -1617.408840
54769    gdb_54770     [NH3+]C12CN(C1)C2C([O-])=O       2.73282    1.565110    1.184820   6.7504   68.86 -0.2544  0.0096  0.2640  1042.9606  0.137359 -455.090000 -455.082253 -455.081308 -455.122417  30.135 -1604.588204 -1614.835426 -1624.317714 -1488.173989
54770    gdb_54771              CC(=O)C1C2CC1C2=O       3.85929    1.112740    1.004000   2.3509   73.70 -0.2468 -0.0296  0.2172  1195.6013  0.134560 -421.807040 -421.798713 -421.797769 -421.840758  30.577 -1724.579220 -1734.463741 -1743.946657 -1609.597608
54771    gdb_54772              CC(=O)C1C2NC1C2=O       4.12612    1.098360    1.018350   2.3000   70.49 -0.2507 -0.0246  0.2261  1168.6476  0.122847 -437.840115 -437.831873 -437.830929 -437.874002  29.923 -1596.729908 -1605.778588 -1614.668508 -1488.231720
54772    gdb_54773              CC(=O)C1C2OC1C2=O       4.10437    1.113200    0.990350   1.7149   67.39 -0.2579 -0.0338  0.2241  1161.7866  0.109621 -457.711488 -457.703224 -457.702280 -457.746056  29.561 -1528.286247 -1536.432569 -1544.729493 -1426.952956
54773    gdb_54774              CC(=O)N1C2CC1C2=O       3.80256    1.145600    1.081730   3.0925   71.22 -0.2471 -0.0159  0.2312  1140.1335  0.122370 -437.850444 -437.842165 -437.841221 -437.883960  30.062 -1603.211449 -1612.236911 -1621.126831 -1494.480454
54774    gdb_54775              NC(=O)C1C2CC1C2=O       4.03091    1.119690    1.012350   3.5026   69.84 -0.2439  0.0060  0.2499  1157.7110  0.124334 -437.878852 -437.870659 -437.869715 -437.912399  30.253 -1621.037725 -1630.117152 -1639.007072 -1512.326183
54775    gdb_54776              NC(=O)C1C2NC1C2=O       4.21749    1.116050    0.985440   3.6085   67.92 -0.2506 -0.0168  0.2338  1150.0604  0.113300 -453.915503 -453.907674 -453.906730 -453.949410  29.012 -1495.432386 -1503.851046 -1512.147970 -1393.324121
54776    gdb_54777              NC(=O)C1C2OC1C2=O       4.28377    1.124900    0.991730   2.3845   63.84 -0.2579 -0.0314  0.2264  1130.0504  0.099893 -473.787295 -473.779472 -473.778528 -473.820633  28.775 -1427.251650 -1434.785523 -1442.489451 -1331.523897
54777    gdb_54778              NC(=O)N1C2CC1C2=O       4.05864    1.165850    1.091760   3.0134   66.86 -0.2486 -0.0120  0.2366  1097.4249  0.112496 -453.915745 -453.908014 -453.907070 -453.948320  29.245 -1495.584243 -1504.064399 -1512.361323 -1392.640136
54778    gdb_54779              CC(=O)C1C2CC1C=C2       3.57311    1.264160    1.137060   2.4524   79.77 -0.2251 -0.0197  0.2054  1136.3265  0.159289 -385.873094 -385.865036 -385.864092 -385.906258  31.113 -1902.361932 -1914.192987 -1924.861895 -1773.917742
54779    gdb_54780              CC(=O)C1C2OC1C=C2       3.70995    1.284970    1.151970   2.3710   72.16 -0.2353 -0.0304  0.2049  1086.9956  0.134993 -421.788033 -421.780199 -421.779254 -421.821400  29.813 -1712.652156 -1722.846040 -1732.328328 -1597.450289
54780    gdb_54781              CC(=O)N1C2CC1C=C2       3.50454    1.344070    1.198780   3.7164   77.28 -0.2274 -0.0068  0.2206  1083.4779  0.147667 -401.926870 -401.918923 -401.917979 -401.959728  30.380 -1787.502685 -1798.514213 -1808.590125 -1665.243851
54781    gdb_54782              NC(=O)C1C2CC1C=C2       3.69428    1.275420    1.151140   3.3013   76.09 -0.2256  0.0030  0.2286  1098.3872  0.149063 -401.944718 -401.936787 -401.935843 -401.977818  30.796 -1798.702465 -1809.724033 -1819.799945 -1676.595489
54782    gdb_54783              NC(=O)C1C2OC1C=C2       3.90133    1.283080    1.166730   2.6634   68.76 -0.2341 -0.0221  0.2119  1054.7035  0.125336 -437.865123 -437.857719 -437.856774 -437.897551  28.949 -1612.422654 -1621.997186 -1630.886478 -1503.008929
54783    gdb_54784              NC(=O)N1C2CC1C=C2       3.68957    1.370240    1.221900   3.2919   72.91 -0.2308 -0.0035  0.2273  1039.5742  0.137797 -417.990725 -417.983344 -417.982400 -418.022585  29.534 -1678.968100 -1689.445618 -1698.928534 -1562.460387
54784    gdb_54785      [O-]C(=O)C1C2[NH2+]C1C=C2       3.89597    1.290930    1.180770   5.9719   68.71 -0.2404 -0.0316  0.2088  1042.9196  0.126927 -437.870956 -437.864194 -437.863250 -437.902322  26.894 -1616.082914 -1626.060307 -1634.950227 -1506.002775
54785    gdb_54786               CC(=O)C1C2CC1CC2       3.35298    1.221330    1.104970   2.5481   82.56 -0.2382 -0.0112  0.2269  1200.2828  0.183780 -387.104476 -387.096174 -387.095230 -387.137762  32.201 -2047.213600 -2060.668647 -2072.523548 -1905.475004
54786    gdb_54787               CC(=O)C1C2CC1OC2       3.49952    1.225730    1.107930   1.3835   76.01 -0.2411 -0.0194  0.2217  1157.6170  0.159526 -423.020453 -423.012390 -423.011446 -423.053648  30.791 -1858.155178 -1869.982468 -1880.651376 -1729.474417
54787    gdb_54788               CC(=O)C1C2CCC1O2       3.04496    1.362900    1.225840   1.9465   74.33 -0.2399 -0.0234  0.2165  1096.4348  0.159534 -423.024103 -423.015929 -423.014985 -423.057841  30.891 -1860.445586 -1872.203222 -1882.872130 -1732.105563
54788    gdb_54789               CC(=O)N1C2CC1CC2       2.92736    1.426390    1.315830   3.4925   79.03 -0.2317  0.0220  0.2537  1077.5858  0.172304 -403.165636 -403.157377 -403.156433 -403.199052  31.438 -1936.987879 -1949.580729 -1960.842633 -1801.708233
54789    gdb_54790               NC(=O)C1C2CC1CC2       3.46099    1.227510    1.117120   3.3161   78.94 -0.2403  0.0284  0.2687  1163.5546  0.173574 -403.175942 -403.167794 -403.166850 -403.209293  31.832 -1943.454986 -1956.117490 -1967.379394 -1808.134553
54790    gdb_54791               NC(=O)C1C2CC1OC2       3.61775    1.230910    1.118770   2.4794   72.29 -0.2405  0.0205  0.2610  1121.4386  0.149302 -439.092248 -439.084287 -439.083343 -439.125560  30.449 -1754.603015 -1765.605131 -1775.681043 -1632.373047
54791    gdb_54792               NC(=O)C1C2CCC1O2       3.20332    1.380140    1.198400   3.0881   71.56 -0.2418  0.0139  0.2557  1069.8597  0.149531 -439.096702 -439.088747 -439.087802 -439.129865  30.471 -1757.397940 -1768.403821 -1778.479105 -1635.074473
54792    gdb_54793               NC(=O)N1C2CC1CC2       3.41840    1.325630    1.182030   3.3891   75.84 -0.2304  0.0500  0.2804  1102.5711  0.162314 -419.225735 -419.218032 -419.217088 -419.257997  30.703 -1826.096371 -1838.148936 -1848.817844 -1696.469954
54793    gdb_54794       [O-]C(=O)C1C2CC1[NH2+]C2       3.55167    1.253200    1.134490  13.9888   75.74 -0.1721 -0.0108  0.1612  1105.3334  0.150251 -439.034641 -439.027085 -439.026141 -439.067885  29.108 -1718.454104 -1729.710361 -1739.786273 -1596.181466
54794    gdb_54795       [O-]C(=O)C1C2CCC1[NH2+]2       2.99366    1.463400    1.371850  12.6738   72.30 -0.1767 -0.0053  0.1713  1002.2116  0.150600 -439.046692 -439.039275 -439.038330 -439.079020  29.014 -1726.016215 -1737.359695 -1747.434980 -1603.168778
54795    gdb_54796        [O-]C(=O)C1C2C[NH+]1CC2       3.58475    1.323500    1.179070  10.0611   71.56 -0.1965  0.0344  0.2309  1073.5987  0.150774 -439.058326 -439.051078 -439.050134 -439.090433  28.305 -1733.316655 -1744.766184 -1754.842096 -1610.330539
54796    gdb_54797              CC(=N)N1C2CC2C1=O       2.60534    1.631710    1.092280   1.2306   76.09 -0.2412 -0.0126  0.2286  1098.2380  0.135797 -418.013553 -418.005140 -418.004196 -418.047226  30.831 -1693.292876 -1703.122804 -1712.605720 -1577.922836
54797    gdb_54798              CC(=O)C1C2CC2C1=O       2.46773    1.602750    1.107100   2.1772   73.76 -0.2410 -0.0259  0.2151  1098.8657  0.134184 -421.837858 -421.829394 -421.828450 -421.871377  31.196 -1743.917792 -1753.716345 -1763.199261 -1628.811306
54798    gdb_54799              CC(=O)C1C2CN2C1=O       2.60293    1.577500    1.126430   2.0529   69.42 -0.2506 -0.0343  0.2163  1071.0152  0.122562 -437.882563 -437.874212 -437.873268 -437.916073  30.278 -1623.366411 -1632.346692 -1641.236612 -1514.631651
54799    gdb_54800              CC(=O)C1C2NC2C1=O       2.48615    1.616180    1.101510   3.0627   70.10 -0.2418 -0.0315  0.2103  1081.9061  0.122161 -437.868166 -437.859679 -437.858735 -437.902022  30.636 -1614.332163 -1623.227104 -1632.117024 -1505.814522
54800    gdb_54801              CC(=O)N1C2CC2C1=N       2.58415    1.611470    1.081580   0.8519   76.14 -0.2504 -0.0136  0.2368  1104.2890  0.135590 -418.009367 -418.001042 -418.000098 -418.042630  30.946 -1690.666123 -1700.551273 -1710.034189 -1575.038805
54801    gdb_54802              CC(=O)N1C2CC2C1=O       2.62288    1.616150    1.086760   2.2788   71.27 -0.2576 -0.0267  0.2309  1084.6551  0.123235 -437.914270 -437.905903 -437.904959 -437.948089  30.044 -1643.262838 -1652.233080 -1661.123000 -1534.721979
54802    gdb_54803              NC(=N)N1C2CC2C1=O       2.66089    1.682350    1.122400   1.1059   71.85 -0.2324 -0.0093  0.2230  1052.8142  0.125471 -434.073448 -434.065541 -434.064597 -434.106008  30.292 -1582.273356 -1591.531624 -1600.421544 -1472.582273
54803    gdb_54804              NC(=O)C1C2CC2C1=O       2.49658    1.664360    1.129290   1.4328   69.37 -0.2425 -0.0245  0.2180  1052.9421  0.124345 -437.910841 -437.902761 -437.901817 -437.943970  30.385 -1641.111110 -1650.261446 -1659.151366 -1532.137270
54804    gdb_54805              NC(=O)C1C2CN2C1=O       2.63806    1.630540    1.144440   0.6288   65.16 -0.2502 -0.0276  0.2226  1027.6458  0.112746 -453.955607 -453.947638 -453.946694 -453.988703  29.495 -1520.598007 -1528.928816 -1537.225740 -1417.980832
54805    gdb_54806              NC(=O)C1C2NC2C1=O       2.54476    1.652510    1.134450   2.5016   65.90 -0.2428 -0.0341  0.2087  1035.5184  0.112525 -453.941759 -453.933734 -453.932790 -453.974790  29.828 -1511.908262 -1520.203931 -1528.500855 -1409.250300
54806    gdb_54807              NC(=O)C1C2OC2C1=O       2.57762    1.667910    1.144820   2.4506   62.07 -0.2490 -0.0463  0.2027  1012.8973  0.099771 -473.821845 -473.813909 -473.812965 -473.854923  29.011 -1448.932086 -1456.395051 -1464.098979 -1353.041181
54807    gdb_54808              NC(=O)C1N2CC2C1=O       2.52138    1.715370    1.144570   1.5704   66.21 -0.2523 -0.0377  0.2146  1023.3796  0.112396 -453.943001 -453.935027 -453.934083 -453.976000  29.654 -1512.687628 -1521.015300 -1529.312224 -1410.009585
54808    gdb_54809              NC(=O)N1C2CC2C1=N       2.64578    1.659050    1.113530   1.4146   71.80 -0.2486  0.0009  0.2495  1058.2620  0.125382 -434.072721 -434.064766 -434.063822 -434.105537  30.241 -1581.817157 -1591.045304 -1599.935224 -1472.286716
54809    gdb_54810              NC(=O)N1C2CC2C1=O       2.68636    1.669900    1.122550   1.8978   66.81 -0.2598 -0.0166  0.2432  1035.3559  0.113195 -453.982728 -453.974822 -453.973877 -454.015487  29.417 -1537.616678 -1545.987021 -1554.283317 -1434.788033
54810    gdb_54811      [O-]C(=O)C1C2CN2C1=[NH2+]       3.04127    0.941400    0.781110   1.0397   66.96 -0.1954  0.0257  0.2211  1400.9967  0.110016 -453.934960 -453.925382 -453.924438 -453.972672  31.961 -1507.641828 -1514.962976 -1523.259900 -1407.921236
54811    gdb_54812              CC(=O)C1C2C=CCN12       2.87138    1.461340    1.357250   1.0669   76.29 -0.2238 -0.0247  0.1990  1038.8268  0.146896 -401.937325 -401.929004 -401.928060 -401.970984  30.955 -1794.063291 -1804.840131 -1814.916043 -1672.307092
54812    gdb_54813              CC(=O)C1C2CC=CC12       3.05321    1.371200    1.266670   2.3787   81.12 -0.2220 -0.0088  0.2131  1095.5820  0.159262 -385.908797 -385.900507 -385.899563 -385.941998  31.622 -1924.765886 -1936.451358 -1947.120266 -1796.344914
54813    gdb_54814              CC(=O)C1C2CN=CN12       3.07724    1.436690    1.323480   4.0122   72.72 -0.2394 -0.0313  0.2081  1030.6754  0.135729 -418.001058 -417.992860 -417.991916 -418.034838  29.757 -1685.452151 -1695.416994 -1704.899910 -1570.149255
54814    gdb_54815              CC(=O)C1C2OC=NC12       3.36042    1.426650    1.303620   3.2713   69.25 -0.2390 -0.0170  0.2220  1015.4321  0.124234 -437.894600 -437.886856 -437.885911 -437.927334  28.660 -1630.919736 -1640.280916 -1649.170208 -1521.698030
54815    gdb_54816              CC(=O)N1C2CC=CC12       2.75543    1.556530    1.406130   3.0640   76.33 -0.2386 -0.0085  0.2301  1011.2713  0.147711 -401.963906 -401.955740 -401.954795 -401.997065  30.617 -1810.743108 -1821.617211 -1831.692496 -1688.673155
54816    gdb_54817              NC(=O)C1C2C=CCN12       3.11797    1.448210    1.323880   3.0335   73.79 -0.2195  0.0092  0.2287  1016.6622  0.137222 -418.013110 -418.005230 -418.004286 -418.045873  30.335 -1693.014889 -1703.179280 -1712.662196 -1577.073817
54817    gdb_54818              NC(=O)C1C2CC=CC12       2.77708    1.486970    1.388330   3.1226   75.67 -0.2284  0.0163  0.2447  1019.8169  0.149098 -401.978676 -401.970639 -401.969695 -402.011973  31.129 -1820.011416 -1830.966468 -1841.042380 -1698.028059
54818    gdb_54819              NC(=O)C1C2CN=CN12       2.96128    1.518650    1.401630   4.8965   68.23 -0.2409  0.0062  0.2471   972.0415  0.125518 -434.071890 -434.063905 -434.062961 -434.105168  29.426 -1581.295697 -1590.505019 -1599.394939 -1472.055165
54819    gdb_54820              NC(=O)C1C2OC=NC12       3.37385    1.461980    1.327190   3.8001   65.24 -0.2426  0.0139  0.2565   973.0891  0.114161 -453.964129 -453.956686 -453.955742 -453.996416  28.163 -1525.945638 -1534.606517 -1542.903441 -1422.820809
54820    gdb_54821              NC(=O)N1C2CC=CC12       2.81249    1.588290    1.452420   2.8864   72.41 -0.2366  0.0017  0.2383   970.8084  0.137784 -418.029269 -418.021617 -418.020673 -418.061416  29.956 -1703.154807 -1713.462270 -1722.945186 -1586.827189
54821    gdb_54822       [O-]C(=O)C1C2C[NH+]=CN12       3.20824    1.784640    1.577270   3.0405   62.83 -0.2578 -0.0070  0.2508   861.3459  0.116520 -453.961576 -453.955403 -453.954459 -453.992192  24.674 -1524.343608 -1533.801423 -1542.098347 -1420.170211
54822    gdb_54823       [O-]C(=O)C1C2NC=[NH+]C12       3.16420    1.857320    1.627730   3.1328   63.34 -0.2435  0.0110  0.2545   840.4666  0.117427 -453.970250 -453.964361 -453.963417 -454.000429  24.582 -1529.786621 -1539.422649 -1547.719573 -1425.339003
54823    gdb_54824               CC(=O)C1C2CCC12C       2.55074    1.349560    1.093860   2.6723   84.48 -0.2274 -0.0088  0.2186  1224.9233  0.181154 -387.091210 -387.081853 -387.080908 -387.125653  35.147 -2038.889065 -2051.682091 -2063.536364 -1897.876498
54824    gdb_54825               CC(=O)C1C2CCC12O       2.63708    1.338560    1.097870   1.9342   77.27 -0.2304 -0.0117  0.2187  1178.5976  0.157527 -423.014519 -423.005471 -423.004527 -423.048556  34.000 -1854.431540 -1865.640733 -1876.309641 -1726.279142
54825    gdb_54826               CC(=O)C1C2COC12C       2.64433    1.401300    1.117550   3.5975   77.55 -0.2275 -0.0102  0.2172  1166.6208  0.156950 -423.008388 -422.999243 -422.998299 -423.042607  33.654 -1850.584282 -1861.732607 -1872.401515 -1722.546090
54826    gdb_54827               CC(=O)C1C2OCC12C       2.68886    1.305700    1.130720   3.5832   77.39 -0.2283 -0.0112  0.2171  1185.5592  0.156898 -423.004353 -422.995161 -422.994217 -423.038724  33.635 -1848.052283 -1859.171115 -1869.840023 -1720.109473
54827    gdb_54828               CC(=O)C1C2OCC12O       2.73487    1.315410    1.146730   3.1186   70.01 -0.2268 -0.0148  0.2120  1132.5905  0.133316 -458.925280 -458.916486 -458.915542 -458.959212  32.374 -1662.100031 -1671.690879 -1681.173795 -1546.996683
54828    gdb_54829               CC(=O)C1N2CCC12C       2.66833    1.367720    1.108610   2.1326   81.27 -0.2346 -0.0227  0.2119  1192.4398  0.169316 -403.128354 -403.119124 -403.118180 -403.162602  34.411 -1913.593088 -1925.576627 -1936.838531 -1778.835530
54829    gdb_54830               CC(=O)N1C2CCC12C       2.75823    1.366630    1.049130   3.4047   81.86 -0.2292  0.0176  0.2468  1209.0289  0.169038 -403.143521 -403.134090 -403.133146 -403.177889  34.628 -1923.110517 -1934.967927 -1946.229831 -1788.428260
54830    gdb_54831               CC12CCC1C2C(N)=O       2.59842    1.363120    1.112390   3.2836   80.70 -0.2314  0.0293  0.2607  1183.6966  0.170958 -403.161927 -403.152780 -403.151836 -403.195864  34.776 -1934.660448 -1946.696070 -1957.957974 -1799.707735
54831    gdb_54832               CC12CCC1N2C(N)=O       2.86469    1.389630    1.061900   3.2117   77.55 -0.2280  0.0434  0.2714  1167.2121  0.159096 -419.208788 -419.199906 -419.198962 -419.242245  33.850 -1815.461976 -1826.774708 -1837.443616 -1686.585432
54832    gdb_54833               CC12CCN1C2C(N)=O       2.77311    1.314930    1.236000   1.8183   75.22 -0.2320  0.0161  0.2481  1125.4907  0.158930 -419.198830 -419.189704 -419.188760 -419.232927  34.102 -1809.213241 -1820.372861 -1831.041769 -1680.738303
54833    gdb_54834       CC12C[NH2+]C1C2C([O-])=O       2.60614    1.463600    1.129150   6.5597   72.31 -0.2382  0.0245  0.2627  1114.3209  0.148425 -439.081243 -439.073147 -439.072203 -439.113924  30.988 -1747.697279 -1758.614680 -1768.690592 -1625.071352
54834    gdb_54835               CC12COC1C2C(N)=O       2.60065    1.445050    1.111370   3.1327   72.64 -0.2325  0.0290  0.2615  1127.7055  0.147479 -439.078605 -439.070015 -439.069071 -439.111967  32.553 -1746.041910 -1756.649322 -1766.725234 -1623.843317
54835    gdb_54836       CC12[NH2+]CC1C2C([O-])=O       2.72367    1.353070    1.200690   6.6605   72.38 -0.2380  0.0247  0.2627  1107.7759  0.148448 -439.083558 -439.075480 -439.074536 -439.116188  30.982 -1749.149962 -1760.078659 -1770.154571 -1626.492033
54836    gdb_54837               CC12OCC1C2C(N)=O       2.66697    1.439260    1.133780   3.8202   73.06 -0.2304  0.0241  0.2545  1123.0103  0.146846 -439.078458 -439.069586 -439.068641 -439.112695  33.142 -1745.949666 -1756.380121 -1766.455405 -1624.300144
54837    gdb_54838               NC(=O)C1C2CCC12O       2.67897    1.355020    1.118110   2.8083   73.35 -0.2351  0.0254  0.2605  1136.0945  0.147481 -439.085270 -439.076517 -439.075573 -439.118753  33.509 -1750.224257 -1760.729386 -1770.805298 -1628.101593
54838    gdb_54839               NC(=O)C1C2OCC12O       2.65225    1.455440    1.119960   2.0140   65.18 -0.2362  0.0246  0.2607  1076.3860  0.123762 -475.000121 -474.991818 -474.990874 -475.033276  31.434 -1560.459261 -1569.469035 -1578.358955 -1451.245712
54839    gdb_54840       [NH3+]C12CCC1C2C([O-])=O       2.51083    1.472100    1.183360   4.8911   71.70 -0.2248  0.0104  0.2352  1092.2253  0.148002 -439.080798 -439.072243 -439.071299 -439.114643  32.480 -1747.418037 -1758.047412 -1768.123324 -1625.522531
54840    gdb_54841       [NH3+]C12CNC1C2C([O-])=O       2.63090    1.357920    1.219010   6.0682   68.37 -0.2125  0.0141  0.2266  1084.5022  0.136490 -455.109943 -455.101489 -455.100545 -455.143348  31.993 -1617.102616 -1626.906189 -1636.389105 -1501.308380
54841    gdb_54842       [NH3+]C12COC1C2C([O-])=O       2.65871    1.373840    1.214890   5.7169   64.62 -0.2304  0.0054  0.2359  1066.1321  0.123700 -474.990243 -474.981892 -474.980948 -475.023756  31.084 -1554.260727 -1563.240381 -1572.130301 -1445.271826
54842    gdb_54843       OC12C[NH2+]C1C2C([O-])=O       2.66612    1.469680    1.136990   5.1710   64.96 -0.2427  0.0191  0.2618  1063.6021  0.124750 -475.003634 -474.995849 -474.994905 -475.036007  29.824 -1562.663700 -1571.998524 -1580.888444 -1452.959439
54843    gdb_54844               CC(=O)C1C2CCCC12       2.91504    1.309290    1.206740   2.4592   82.87 -0.2355 -0.0086  0.2269  1165.4438  0.183363 -387.116958 -387.108057 -387.107112 -387.151453  33.115 -2055.046167 -2068.125337 -2079.979609 -1914.066230
54844    gdb_54845               CC(=O)C1C2CCCN12       3.00303    1.349370    1.241820   1.6326   79.92 -0.2296 -0.0213  0.2084  1124.2068  0.171616 -403.152262 -403.143634 -403.142690 -403.186052  32.227 -1928.595573 -1940.956873 -1952.218777 -1793.550616
54845    gdb_54846               CC(=O)C1C2CCOC12       3.05930    1.339900    1.237520   2.8248   76.34 -0.2290 -0.0101  0.2189  1110.7920  0.159317 -423.034693 -423.026166 -423.025221 -423.068385  31.566 -1867.090906 -1878.627032 -1889.295312 -1738.722017
54846    gdb_54847               CC(=O)C1C2COCC12       2.62631    1.494690    1.400900   3.4539   74.87 -0.2369 -0.0089  0.2280  1041.5682  0.159130 -423.033924 -423.025456 -423.024511 -423.067714  31.440 -1866.608352 -1878.181500 -1888.849781 -1738.300959
54847    gdb_54848               CC(=O)C1C2OCOC12       3.24902    1.355920    1.244220   3.1684   69.62 -0.2318 -0.0143  0.2176  1067.7045  0.134925 -458.951530 -458.943216 -458.942271 -458.985075  30.083 -1678.572142 -1688.464194 -1697.946483 -1563.225948
54848    gdb_54849               CC(=O)N1C2CCCC12       2.60337    1.503220    1.360090   3.4201   78.79 -0.2379  0.0174  0.2553  1066.9148  0.171856 -403.175069 -403.166493 -403.165548 -403.208741  32.097 -1942.907171 -1955.301101 -1966.562378 -1807.788168
54849    gdb_54850               CC(=O)N1C2COCC12       2.69896    1.572120    1.435680   3.6797   72.15 -0.2424  0.0141  0.2566  1000.1882  0.147948 -439.091754 -439.083595 -439.082651 -439.124739  30.297 -1754.293026 -1765.170894 -1775.246806 -1631.857862
54850    gdb_54851               NC(=O)C1C2CCCC12       2.57960    1.448970    1.352680   3.3691   77.64 -0.2373  0.0282  0.2655  1072.8572  0.172982 -403.186896 -403.178219 -403.177275 -403.221392  32.807 -1950.328720 -1962.659272 -1973.921176 -1815.726784
54851    gdb_54852               NC(=O)C1C2CCCN12       2.63254    1.500490    1.397760   2.2165   74.02 -0.2258  0.0167  0.2425  1032.4795  0.161258 -419.221779 -419.213324 -419.212380 -419.255391  31.961 -1823.613945 -1835.194624 -1845.863532 -1694.834666
54852    gdb_54853               NC(=O)C1C2CCOC12       3.04644    1.355680    1.246930   3.5700   71.43 -0.2358  0.0271  0.2628  1065.2245  0.149791 -439.105110 -439.097218 -439.096274 -439.137949  30.425 -1762.674036 -1773.719449 -1783.795361 -1640.147256
54853    gdb_54854               NC(=O)C1C2COCC12       2.66642    1.524380    1.433570   3.9076   71.07 -0.2381  0.0310  0.2691  1002.7395  0.149060 -439.106253 -439.098063 -439.097118 -439.139196  31.044 -1763.391279 -1774.249695 -1784.324979 -1640.929760
54854    gdb_54855               NC(=O)C1C2OCOC12       3.17886    1.388220    1.277570   3.8587   64.48 -0.2401  0.0272  0.2673  1015.4920  0.125279 -475.022773 -475.014999 -475.014055 -475.055684  29.135 -1574.673595 -1584.015321 -1592.905241 -1465.306934
54855    gdb_54856               NC(=O)N1C2CCCC12       2.62916    1.553560    1.420690   3.2438   74.78 -0.2409  0.0461  0.2870  1018.9853  0.162059 -419.241029 -419.233019 -419.232075 -419.273532  31.301 -1835.693493 -1847.553413 -1858.222321 -1706.218306
54856    gdb_54857               NC(=O)N1C2COCC12       2.74620    1.608910    1.482310   3.7709   68.28 -0.2449  0.0452  0.2902   960.1326  0.137890 -455.157616 -455.149899 -455.148955 -455.189814  29.651 -1647.017852 -1657.283899 -1666.766815 -1530.466213
54857    gdb_54858       [O-]C(=O)C1C2CC[NH2+]C12       3.08797    1.356790    1.253690   6.5506   71.27 -0.2410  0.0247  0.2657  1059.7851  0.150753 -439.109756 -439.102386 -439.101442 -439.141834  28.903 -1765.589443 -1776.962416 -1787.038328 -1642.585129
54858    gdb_54859       [O-]C(=O)C1C2C[NH2+]CC12       2.97548    1.401570    1.259100   6.8305   71.75 -0.2359  0.0293  0.2652  1052.1085  0.151089 -439.114119 -439.106834 -439.105890 -439.146058  28.558 -1768.327265 -1779.753576 -1789.829488 -1645.235727
54859    gdb_54860              CC(=O)C1C=CC2CC12       3.23190    1.345530    1.097370   2.3491   80.61 -0.2289 -0.0132  0.2158  1148.6259  0.159013 -385.904949 -385.896553 -385.895609 -385.938762  31.816 -1922.351231 -1933.970188 -1944.639096 -1794.314295
54860    gdb_54861              CC(=O)C1C=CC2CN12       3.08812    1.472190    1.143420   1.7997   76.26 -0.2262 -0.0157  0.2105  1085.1643  0.146998 -401.942131 -401.933853 -401.932909 -401.975905  30.941 -1797.079099 -1807.882922 -1817.958834 -1675.395064
54861    gdb_54862              CC(=O)C1C=CC2NC12       3.10346    1.310140    1.232840   3.2061   77.09 -0.2316 -0.0054  0.2262  1086.0810  0.147958 -401.945345 -401.937260 -401.936316 -401.978361  30.845 -1799.095913 -1810.020845 -1820.096757 -1676.936226
54862    gdb_54863              CC(=O)C1C=CC2OC12       3.16957    1.317510    1.245630   2.9764   73.00 -0.2408 -0.0176  0.2231  1062.9632  0.135148 -421.828495 -421.820488 -421.819544 -421.861474  30.121 -1738.042425 -1748.127750 -1757.610666 -1622.597084
54863    gdb_54864              CC(=O)C1N=CN2CC12       3.25736    1.446740    1.130460   0.7296   72.51 -0.2409 -0.0227  0.2182  1076.7430  0.135883 -418.004661 -417.996534 -417.995590 -418.038355  29.792 -1687.713066 -1697.722462 -1707.205378 -1572.356204
54864    gdb_54865              CC(=O)N1C=CC2CC12       3.41096    1.357340    1.046560   2.9456   80.84 -0.2073 -0.0042  0.2031  1148.7308  0.148295 -401.977999 -401.969973 -401.969029 -402.010703  30.878 -1819.586592 -1830.548547 -1840.624459 -1697.231122
54865    gdb_54866              CC(=O)N1C=NC2CC12       3.49545    1.361930    1.056680   1.0916   75.64 -0.2373 -0.0232  0.2141  1122.9163  0.136844 -418.036996 -418.029113 -418.028168 -418.069705  29.674 -1708.003569 -1718.166078 -1727.648366 -1592.028611
54866    gdb_54867              NC(=O)C1C=CC2CC12       3.24462    1.309740    1.214300   3.3904   76.69 -0.2295  0.0188  0.2483  1088.7250  0.148926 -401.977930 -401.969707 -401.968763 -402.011320  31.383 -1819.543294 -1830.381630 -1840.457542 -1697.618295
54867    gdb_54868              NC(=O)C1C=CC2CN12       3.19836    1.497570    1.146290   2.6682   72.63 -0.2274  0.0060  0.2334  1050.9393  0.137255 -418.016388 -418.008518 -418.007574 -418.049074  30.333 -1695.071864 -1705.242530 -1714.725446 -1579.082473
54868    gdb_54869              NC(=O)C1C=CC2NC12       3.31551    1.356560    1.200140   4.1866   73.39 -0.2321 -0.0002  0.2319  1056.1532  0.138470 -418.022167 -418.014611 -418.013667 -418.054538  29.695 -1698.698238 -1709.065942 -1718.548858 -1582.511182
54869    gdb_54870              NC(=O)C1C=CC2OC12       3.37071    1.370980    1.214000   3.0700   69.28 -0.2413 -0.0153  0.2260  1032.1488  0.125581 -437.904604 -437.897083 -437.896139 -437.936982  29.126 -1637.197336 -1646.698450 -1655.588370 -1527.752237
54870    gdb_54871              NC(=O)C1N=CN2CC12       3.24005    1.472780    1.173170   2.1610   68.79 -0.2394 -0.0136  0.2258  1029.4786  0.126166 -434.079830 -434.072105 -434.071160 -434.112857  29.052 -1586.278119 -1595.650593 -1604.539885 -1476.880082
54871    gdb_54872              NC(=O)N1C=CC2CC12       3.50731    1.355030    1.059440   3.0105   76.42 -0.2041  0.0086  0.2126  1116.4220  0.137959 -418.039315 -418.031585 -418.030641 -418.071715  30.341 -1709.458763 -1719.717280 -1729.200196 -1593.289904
54872    gdb_54873              NC(=O)N1C=NC2CC12       3.60194    1.357310    1.071500   2.1922   71.39 -0.2338 -0.0092  0.2245  1090.4537  0.126509 -434.099092 -434.091517 -434.090573 -434.131463  29.150 -1598.365197 -1607.831798 -1616.721718 -1488.555514
54873    gdb_54874       [O-]C(=O)C1[NH+]=CN2CC12       3.34466    0.662750    0.640740   2.8430   66.75 -0.2000  0.0080  0.2080  1725.5663  0.111921 -454.014104 -454.004573 -454.003629 -454.054696  30.234 -1557.305401 -1564.656041 -1572.952965 -1459.392034
54874    gdb_54875               CC(=N)N1C=CCC1=O       2.76880    1.560070    1.010340   4.6849   76.89 -0.2280 -0.0227  0.2052  1141.3327  0.136648 -418.063007 -418.054874 -418.053930 -418.095871  30.798 -1724.325706 -1734.331337 -1743.814253 -1608.448012
54875    gdb_54876               CC(=N)N1C=NCC1=N       2.75597    1.566660    1.011430   2.1325   77.19 -0.2416 -0.0213  0.2203  1137.7889  0.137934 -414.221840 -414.213777 -414.212833 -414.254651  30.311 -1663.119733 -1673.168662 -1682.651578 -1546.848591
54876    gdb_54877               CC(=N)N1C=NCC1=O       2.78535    1.568040    1.015920   2.5936   72.14 -0.2606 -0.0352  0.2254  1118.1856  0.125388 -434.122067 -434.114088 -434.113144 -434.154893  29.537 -1612.782216 -1621.995303 -1630.885223 -1503.258050
54877    gdb_54878               CC(=O)C1C=CCC1=O       2.55788    1.514070    1.067350   2.2255   74.81 -0.2457 -0.0371  0.2086  1130.7322  0.134181 -421.878795 -421.870187 -421.869243 -421.912740  31.411 -1769.606128 -1779.314320 -1788.797236 -1654.766961
54878    gdb_54879               CC(=O)C1C=CNC1=O       2.59680    1.561560    1.076690   2.7791   70.94 -0.2261 -0.0217  0.2043  1095.3821  0.123420 -437.949995 -437.941520 -437.940576 -437.983635  30.982 -1665.680597 -1674.583068 -1683.472988 -1557.027414
54879    gdb_54880               CC(=O)C1N=CNC1=O       2.70082    1.506400    1.141260   3.3552   67.15 -0.2464 -0.0337  0.2127  1066.8437  0.111996 -454.006981 -453.998590 -453.997646 -454.040947  29.698 -1552.835654 -1560.901655 -1569.198579 -1450.764412
54880    gdb_54881               CC(=O)N1C=CCC1=N       2.76033    1.547900    1.004140   4.9672   78.46 -0.2210 -0.0096  0.2114  1149.3023  0.136004 -418.052945 -418.044573 -418.043628 -418.086450  31.147 -1718.011710 -1727.867367 -1737.349655 -1602.536249
54881    gdb_54882               CC(=O)N1C=CCC1=O       2.78739    1.550080    1.008590   5.4890   73.34 -0.2366 -0.0245  0.2121  1129.4986  0.123508 -437.956106 -437.947832 -437.946888 -437.989516  30.399 -1669.515305 -1678.543904 -1687.433824 -1560.717794
54882    gdb_54883               CC(=O)N1C=NCC1=N       2.77472    1.556310    1.009600   2.7581   73.51 -0.2505 -0.0269  0.2236  1126.0605  0.124724 -434.112977 -434.104749 -434.103805 -434.146435  29.919 -1607.078159 -1616.134997 -1625.024917 -1497.950579
54883    gdb_54884               CC(=O)N1C=NCC1=O       2.80241    1.556120    1.013140   3.7805   68.47 -0.2569 -0.0383  0.2186  1107.2215  0.112220 -454.014436 -454.006306 -454.005362 -454.047829  29.161 -1557.513734 -1565.743514 -1574.040438 -1455.082929
54884    gdb_54885       NC(=[NH2+])[C-]1N=COC1=O       2.89165    1.576320    1.022610   4.9293   70.91 -0.1992 -0.0250  0.1743  1068.4957  0.103158 -470.081061 -470.073397 -470.072453 -470.113072  29.283 -1450.717349 -1458.350369 -1466.054297 -1353.796702
54885    gdb_54886             C1C=CN(C1=O)C(=N)N       2.82467    1.572450    1.026320   4.6127   73.24 -0.2259 -0.0198  0.2062  1105.5700  0.126138 -434.120852 -434.112950 -434.112006 -434.153459  30.222 -1612.019793 -1621.281198 -1630.171118 -1502.358202
54886    gdb_54887           C1C(=O)N(C=N1)C(=N)N       2.84537    1.577260    1.032030   2.8025   68.60 -0.2531 -0.0331  0.2200  1083.0165  0.114864 -450.179821 -450.172081 -450.171136 -450.212389  28.971 -1500.419200 -1508.893081 -1517.189378 -1397.110510
54887    gdb_54888               NC(=O)C1C=CCC1=O       2.62604    1.556320    1.036020   2.0990   70.70 -0.2459 -0.0363  0.2096  1106.8522  0.124536 -437.953526 -437.945474 -437.944530 -437.986714  30.359 -1667.896332 -1677.064238 -1685.954158 -1558.959514
54888    gdb_54889               NC(=O)C1N=CNC1=N       2.63180    1.651750    1.084560   5.6085   68.24 -0.2361 -0.0192  0.2169  1052.1476  0.114545 -450.178375 -450.170479 -450.169535 -450.211324  29.626 -1499.511822 -1507.887812 -1516.184736 -1396.442213
54889    gdb_54890               NC(=O)C1N=CNC1=O       2.65973    1.658960    1.089960   3.9447   63.26 -0.2504 -0.0327  0.2178  1031.1906  0.102508 -470.081304 -470.073626 -470.072682 -470.114065  28.513 -1450.869834 -1458.494068 -1466.197996 -1354.419818
54890    gdb_54891               NC(=O)C1N=COC1=O       2.72148    1.652440    1.098720   1.8129   58.96 -0.2654 -0.0449  0.2205  1011.5293  0.089952 -489.954959 -489.947476 -489.946532 -489.987671  27.323 -1383.858148 -1390.716194 -1397.827126 -1294.114948
54891    gdb_54892               NC(=O)N1C=CCC1=N       2.83811    1.573060    1.024800   5.1309   73.83 -0.2209 -0.0049  0.2161  1104.3757  0.126191 -434.125981 -434.118037 -434.117093 -434.158623  30.312 -1615.238286 -1624.473336 -1633.363256 -1505.598659
54892    gdb_54893             C1C=CN(C1=O)C(=O)N       2.85388    1.547730    1.034650   5.6459   69.24 -0.2330 -0.0159  0.2170  1090.7333  0.113260 -454.020350 -454.012381 -454.011437 -454.053305  29.744 -1561.224822 -1569.555631 -1577.852555 -1458.519169
54893    gdb_54894               NC(=O)N1C=NCC1=N       2.84369    1.541560    1.042220   3.1627   69.39 -0.2452 -0.0171  0.2282  1086.6754  0.114457 -450.177228 -450.169297 -450.168352 -450.210258  29.296 -1498.792069 -1507.146096 -1515.442393 -1395.773289
54894    gdb_54895           C1C(=O)N(C=N1)C(=O)N       2.87407    1.544760    1.043520   4.3357   64.51 -0.2590 -0.0294  0.2296  1068.2634  0.101980 -470.079250 -470.071425 -470.070481 -470.112185  28.526 -1449.580931 -1457.112921 -1464.816849 -1353.240101
54895    gdb_54896       [O-]C(=O)C1C=CNC1=[NH2+]       2.36791    1.086500    0.867430   1.3451   66.15 -0.1917  0.0404  0.2321  1315.5877  0.111710 -454.032984 -454.023170 -454.022225 -454.071699  32.050 -1569.152770 -1576.325826 -1584.622122 -1470.061569
54896    gdb_54897             CC(=O)C1CC(=O)C=C1       3.82134    1.049000    0.918270   4.9326   75.98 -0.2419 -0.0560  0.1860  1272.7001  0.134644 -421.883454 -421.874790 -421.873845 -421.917909  31.214 -1772.529692 -1782.202744 -1791.685032 -1658.010555
54897    gdb_54898     CC(=O)[C-]1OC(=[NH2+])C=C1       3.77263    1.135820    0.878410   5.2861   79.96 -0.2019 -0.0334  0.1685  1265.0210  0.123768 -437.943863 -437.935176 -437.934232 -437.977498  31.757 -1661.832712 -1670.602150 -1679.492070 -1553.176391
54898    gdb_54899     NC(=[NH2+])[C-]1OC(=O)C=C1       3.96939    1.131140    0.884180   6.7329   83.83 -0.1900 -0.0430  0.1471  1230.4616  0.114064 -454.004009 -453.996006 -453.995062 -454.036459  30.803 -1550.970697 -1559.280171 -1567.577095 -1447.948152
54899    gdb_54900    NC(=[NH2+])N1[CH-]C(=O)C=C1       4.12440    1.096260    0.879400  10.0492   90.56 -0.1482 -0.0391  0.1091  1250.1725  0.124506 -434.060449 -434.051995 -434.051051 -434.093058  33.124 -1574.116367 -1583.031387 -1591.921307 -1464.456031
54900    gdb_54901             NC(=O)C1CC(=O)C=C1       3.92748    1.052300    0.932580   6.0449   72.22 -0.2395 -0.0498  0.1897  1231.6210  0.124552 -437.955313 -437.946879 -437.945934 -437.989400  30.784 -1669.017690 -1677.945888 -1686.835181 -1560.645003
54901    gdb_54902             NC(=O)C1NC(=O)C=C1       3.61900    1.191780    0.980160   6.7162   68.24 -0.2458 -0.0376  0.2082  1155.9071  0.113335 -454.020761 -454.012382 -454.011437 -454.054749  30.349 -1561.482728 -1569.556259 -1577.852555 -1459.425292
54902    gdb_54903             NC(=O)C1OC(=N)C=C1       3.66065    1.219080    0.999740   1.2987   70.18 -0.2462 -0.0409  0.2053  1139.9288  0.113581 -454.001956 -453.993995 -453.993051 -454.035009  29.649 -1549.682421 -1558.018251 -1566.315175 -1447.038264
54903    gdb_54904     [O-]C(=O)C1NC(=[NH2+])C=C1       2.20831    1.173630    0.920990   1.2605   65.54 -0.1897  0.0403  0.2300  1267.1025  0.111684 -454.033260 -454.023428 -454.022484 -454.072167  32.076 -1569.325963 -1576.487723 -1584.784647 -1470.355243
54904    gdb_54905             CC(=O)C1CC(C1)(C)C       3.22838    1.024120    0.935090   2.5383   86.40 -0.2403 -0.0092  0.2311  1399.8756  0.203173 -388.315937 -388.305580 -388.304636 -388.351880  38.428 -2179.564660 -2193.507283 -2206.548175 -2026.122395
54905    gdb_54906             CC(=O)C1CC(C)(C)O1       3.13346    1.040660    0.999930   1.8765   78.89 -0.2317 -0.0156  0.2161  1331.1832  0.178679 -424.245063 -424.234786 -424.233841 -424.281432  37.209 -1998.757355 -2010.972445 -2022.826717 -1858.697346
54906    gdb_54907             CC(=O)C1CC(C)(O)C1       3.43175    0.939050    0.868920   3.2210   79.78 -0.2397 -0.0089  0.2308  1430.9534  0.179263 -424.244584 -424.234402 -424.233458 -424.280336  37.474 -1998.456778 -2010.731481 -2022.586381 -1858.009596
54907    gdb_54908             CC(=O)N1CC(C1)(C)C       3.34477    0.949430    0.895260   4.0530   84.77 -0.2313  0.0371  0.2684  1442.4960  0.191798 -404.381549 -404.370937 -404.369993 -404.418932  37.572 -2072.132609 -2085.026037 -2097.473933 -1925.971331
54908    gdb_54909             CC(=O)N1CC(C1)(C)O       3.46969    0.952630    0.893570   3.8190   77.67 -0.2331  0.0339  0.2670  1393.4971  0.168170 -440.307821 -440.297585 -440.296641 -440.343870  36.467 -1889.534393 -1900.886031 -1912.147935 -1755.650955
54909    gdb_54910             CC1(CC(C1)C(=O)N)C       3.42342    1.028110    0.917150   3.3865   83.12 -0.2432  0.0312  0.2744  1371.9645  0.192896 -404.387792 -404.377428 -404.376484 -404.424652  38.101 -2076.050148 -2089.099198 -2101.547094 -1929.560682
54910    gdb_54911     CC1(C)CC([NH2+]1)C([O-])=O       3.41568    1.020200    0.933570   5.4972   75.27 -0.2450  0.0193  0.2643  1327.8938  0.170451 -440.316547 -440.307342 -440.306398 -440.350856  34.671 -1895.010037 -1907.008636 -1918.270540 -1760.034733
54911    gdb_54912             CC1(C)CC(O1)C(N)=O       3.31373    1.081410    0.989880   3.0892   75.18 -0.2327  0.0313  0.2640  1282.7781  0.169335 -440.320757 -440.311056 -440.310112 -440.355569  36.289 -1897.651849 -1909.339205 -1920.601109 -1762.992183
54912    gdb_54913             CC1(CN(C1)C(=O)N)C       3.43136    0.966050    0.917460   3.7608   80.44 -0.2322  0.0558  0.2879  1390.8495  0.182141 -420.443712 -420.433885 -420.432940 -420.478514  36.720 -1962.536280 -1975.033122 -1986.887394 -1821.132774
54913    gdb_54914     CC1([NH3+])CC(C1)C([O-])=O       3.46570    1.115680    0.986130   6.8572   75.55 -0.2363  0.0326  0.2689  1252.0634  0.171345 -440.319576 -440.310740 -440.309796 -440.352782  34.309 -1896.910761 -1909.140912 -1920.402816 -1761.243315
54914    gdb_54915             CC1(O)CC(C1)C(N)=O       3.62453    0.948830    0.858690   4.3020   76.37 -0.2426  0.0306  0.2732  1395.9432  0.169099 -440.316222 -440.306127 -440.305183 -440.352199  37.105 -1894.806096 -1906.246213 -1917.508117 -1760.877478
54915    gdb_54916             CC1(CN(C1)C(=O)N)O       3.57595    0.966480    0.913440   3.6724   73.41 -0.2350  0.0537  0.2887  1345.1422  0.158397 -456.370106 -456.360545 -456.359601 -456.404568  35.654 -1780.014620 -1790.900646 -1801.569554 -1651.512699
54916    gdb_54917              CC(=O)C1CC(C1)C#C       4.76298    0.844570    0.802970   2.6636   83.11 -0.2467 -0.0161  0.2305  1465.0801  0.156814 -385.869694 -385.860111 -385.859167 -385.904961  34.836 -1900.228401 -1911.102505 -1921.771413 -1773.103863
54917    gdb_54918              CC(=O)C1CC(C1)C#N       4.78417    0.846710    0.807760   4.8439   77.45 -0.2599 -0.0297  0.2302  1430.1269  0.146713 -401.977774 -401.968593 -401.967649 -402.012818  32.655 -1819.445403 -1829.682585 -1839.758497 -1698.558304
54918    gdb_54919              CC(=O)C1CC(N1)C#N       4.95071    0.864440    0.804460   5.1281   73.81 -0.2554 -0.0368  0.2186  1404.7440  0.135245 -418.016859 -418.007760 -418.006815 -418.051766  31.940 -1695.367421 -1704.766878 -1714.249166 -1580.771727
54919    gdb_54920              CC(=O)C1CC(O1)C#C       4.77796    0.890880    0.793650   1.3530   75.49 -0.2409 -0.0218  0.2191  1411.4667  0.132403 -421.788295 -421.778816 -421.777871 -421.824295  33.328 -1712.816563 -1721.978195 -1731.460483 -1599.266927
54920    gdb_54921              CC(=O)C1CC(O1)C#N       4.76491    0.893730    0.796520   2.4507   70.05 -0.2582 -0.0375  0.2207  1380.2750  0.122050 -437.892930 -437.883788 -437.882844 -437.928868  31.308 -1629.871796 -1638.355718 -1647.245638 -1522.660629
54921    gdb_54922              CC(=O)N1CC(C1)C#C       4.09113    0.881140    0.806220   3.4940   80.73 -0.2386  0.0284  0.2670  1439.0748  0.145552 -401.932726 -401.923063 -401.922119 -401.968472  33.910 -1791.177377 -1801.112100 -1811.188012 -1670.730790
54922    gdb_54923              CC(=O)N1CC(C1)C#N       4.08340    0.885430    0.810020   3.7886   75.36 -0.2529  0.0106  0.2635  1405.6671  0.135306 -418.038584 -418.029299 -418.028355 -418.074100  31.804 -1709.000054 -1718.282794 -1727.765710 -1594.786513
54923    gdb_54924              NC(=O)C1CC(C1)C#C       5.19433    0.834280    0.811780   3.7949   79.71 -0.2477  0.0219  0.2696  1428.1036  0.146608 -401.941637 -401.932085 -401.931141 -401.977697  34.492 -1796.769110 -1806.773486 -1816.849398 -1676.519560
54924    gdb_54925              NC(=O)C1CC(C1)C#N       5.18135    0.839390    0.816420   6.3356   74.06 -0.2610  0.0066  0.2676  1391.4976  0.136583 -418.050247 -418.041177 -418.040233 -418.085565  32.265 -1716.318691 -1725.736346 -1735.219262 -1601.980904
54925    gdb_54926              NC(=O)C1CC(N1)C#N       5.10498    0.874110    0.817900   6.3962   70.05 -0.2562 -0.0015  0.2547  1356.7338  0.125190 -434.088765 -434.079903 -434.078958 -434.123235  31.538 -1591.884911 -1600.543908 -1609.433201 -1483.392370
54926    gdb_54927              NC(=O)C1CC(O1)C#C       5.13778    0.891500    0.811540   2.5263   71.83 -0.2407  0.0077  0.2484  1363.3150  0.122934 -437.863767 -437.854804 -437.853860 -437.898483  32.485 -1611.571751 -1620.167997 -1629.057917 -1503.593768
54927    gdb_54928              NC(=O)C1CC(O1)C#N       5.12809    0.892270    0.810330   3.0700   66.40 -0.2567 -0.0138  0.2429  1335.7431  0.112550 -453.967876 -453.959244 -453.958300 -454.002452  30.506 -1528.296914 -1536.211685 -1544.508609 -1426.608454
54928    gdb_54929              C#CC1CN(C1)C(=O)N       4.81553    0.875830    0.789000   3.3016   76.70 -0.2395  0.0335  0.2730  1412.3073  0.135700 -417.995043 -417.985988 -417.985044 -418.029517  33.096 -1681.677684 -1691.104752 -1700.587668 -1566.810279
54929    gdb_54930              C1C(CN1C(=O)N)C#N       4.82472    0.880430    0.792640   3.6242   71.27 -0.2551  0.0134  0.2685  1377.5365  0.125494 -434.101392 -434.092731 -434.091787 -434.135632  30.954 -1599.808468 -1608.593594 -1617.483514 -1491.171600
54930    gdb_54931      [O-]C(=O)C1CC([NH2+]1)C#C       4.85624    0.880280    0.822910   4.8489   71.56 -0.2534  0.0020  0.2553  1356.6924  0.124231 -437.863907 -437.855475 -437.854531 -437.897861  30.871 -1611.659603 -1620.589056 -1629.478976 -1503.203457
54931    gdb_54932              CC(=O)C1CC(C1)C=O       3.84247    0.904520    0.808550   0.2109   76.96 -0.2472 -0.0253  0.2219  1429.6753  0.156694 -423.048699 -423.039097 -423.038152 -423.084919  33.532 -1875.879797 -1886.741350 -1897.409631 -1749.097251
54932    gdb_54933              CC(=O)C1CC(N1)C=O       4.50334    0.873800    0.792820   2.3118   73.15 -0.2360 -0.0262  0.2098  1430.2243  0.145449 -439.089737 -439.080301 -439.079357 -439.125341  32.779 -1753.027340 -1763.103880 -1773.179792 -1632.235623
54933    gdb_54934              CC(=O)C1CC(O1)C=O       4.66432    0.844980    0.760160   2.0414   69.78 -0.2462 -0.0416  0.2046  1452.9440  0.132186 -458.966829 -458.957310 -458.956366 -459.003336  32.321 -1688.172402 -1697.308306 -1706.791222 -1574.684890
54934    gdb_54935              CC(=O)C1CN(C1)C=O       4.36789    0.858600    0.795590   5.7427   75.51 -0.2444 -0.0300  0.2144  1449.3193  0.145928 -439.112341 -439.102784 -439.101840 -439.149142  32.442 -1767.211554 -1777.212165 -1787.288077 -1647.170964
54935    gdb_54936              CC(=O)N1CC(C1)C=O       3.36913    0.964490    0.881040   3.4089   74.78 -0.2414 -0.0379  0.2036  1356.3586  0.145615 -439.110888 -439.101283 -439.100339 -439.147162  32.569 -1766.299783 -1776.270274 -1786.346186 -1645.928497
54936    gdb_54937              NC(=O)C1CC(C1)C=O       3.95054    0.905830    0.831370   1.5770   73.41 -0.2491 -0.0234  0.2257  1382.7943  0.146612 -439.120627 -439.111195 -439.110251 -439.156703  33.136 -1772.411093 -1782.490143 -1792.566055 -1651.915560
54937    gdb_54938              NC(=O)C1CC(N1)C=O       4.68214    0.878570    0.802190   3.5259   69.32 -0.2342 -0.0213  0.2129  1386.7340  0.135212 -455.161359 -455.152037 -455.151093 -455.196810  32.477 -1649.366618 -1658.625514 -1668.108430 -1534.856266
54938    gdb_54939              NC(=O)C1CC(O1)C=O       4.88969    0.848250    0.779800   1.8876   66.04 -0.2464 -0.0449  0.2015  1401.4143  0.122671 -475.042163 -475.033133 -475.032189 -475.077460  31.525 -1586.840994 -1595.394569 -1604.284489 -1478.971570
54939    gdb_54940              C1C(CN1C=O)C(=O)N       4.29570    0.848670    0.835490   5.9225   71.76 -0.2410  0.0105  0.2515  1397.6455  0.135896 -455.185060 -455.175732 -455.174788 -455.221295  32.039 -1664.239209 -1673.494339 -1682.977255 -1550.220824
54940    gdb_54941              C1C(CN1C(=O)N)C=O       4.08446    0.930290    0.828290   2.2131   70.70 -0.2428 -0.0349  0.2078  1357.9319  0.135780 -455.173499 -455.164547 -455.163602 -455.208200  31.746 -1656.984578 -1666.475651 -1675.957940 -1542.003594
54941    gdb_54942      [O-]C(=O)C1CC([NH2+]1)C=O       4.32275    0.911590    0.864000   4.3449   65.75 -0.2556 -0.0512  0.2044  1312.4095  0.124299 -475.045252 -475.036958 -475.036014 -475.079353  29.489 -1588.779369 -1597.794791 -1606.684711 -1480.159444
54942    gdb_54943      [O-]C(=O)C1CN(C1)C=[NH2+]       2.58889    1.810360    1.321980   2.5968   67.77 -0.2441  0.0154  0.2595   973.3285  0.138653 -455.146891 -455.139530 -455.138586 -455.178575  29.052 -1640.287818 -1650.777259 -1660.260175 -1523.413639
54943    gdb_54944              CC(=O)C1CC1(C)C#C       2.94152    1.064850    0.960430   2.0789   84.85 -0.2430 -0.0236  0.2194  1314.7860  0.155607 -385.874536 -385.864554 -385.863610 -385.909346  36.783 -1903.266800 -1913.890527 -1924.559435 -1775.855490
54944    gdb_54945              CC(=O)C1CC1(C)C#N       2.95276    1.069070    0.964630   2.5460   78.78 -0.2634 -0.0398  0.2236  1286.2017  0.145444 -401.981760 -401.972162 -401.971218 -402.016376  34.588 -1821.946654 -1831.922164 -1841.998076 -1700.790981
54945    gdb_54946              CC(=O)C1CC1(O)C#C       3.14903    1.089690    0.984780   3.3778   78.37 -0.2379 -0.0346  0.2034  1254.9362  0.132034 -421.799516 -421.790169 -421.789224 -421.833642  34.855 -1719.857842 -1729.102305 -1738.584593 -1605.132254
54946    gdb_54947              CC(=O)C1CC1(O)C#N       3.17736    1.091950    0.985210   4.7687   72.22 -0.2664 -0.0522  0.2142  1228.9680  0.121649 -437.904482 -437.895480 -437.894536 -437.938489  32.768 -1637.120780 -1645.692553 -1654.582473 -1528.697893
54947    gdb_54948              CC(=O)C1NC1(C)C#C       3.02498    1.064920    0.950940   3.5036   81.51 -0.2401 -0.0286  0.2115  1303.4241  0.143930 -401.911255 -401.901340 -401.900396 -401.946191  36.026 -1777.704132 -1787.480722 -1797.556634 -1656.749262
54948    gdb_54949              CC(=O)C1NC1(C)C#N       3.02786    1.071020    0.953970   2.3666   75.64 -0.2608 -0.0453  0.2155  1275.4892  0.133620 -418.016612 -418.007060 -418.006116 -418.051356  33.928 -1695.212426 -1704.327622 -1713.810538 -1580.514448
54949    gdb_54950              CC(=O)C1OC1(C)C#C       3.14033    1.061350    0.950830   3.3530   77.36 -0.2523 -0.0387  0.2136  1288.5066  0.130891 -421.791583 -421.781722 -421.780778 -421.826522  35.338 -1714.879813 -1723.801736 -1733.284652 -1600.664390
54950    gdb_54951              CC(=O)C1OC1(C)C#N       3.14899    1.065850    0.952150   3.2456   71.61 -0.2714 -0.0565  0.2150  1261.9793  0.120516 -437.895586 -437.886069 -437.885125 -437.930349  33.313 -1631.538460 -1639.787066 -1648.676986 -1523.589969
54951    gdb_54952              CC(=O)N1CC1(C)C#C       2.37641    1.342430    1.104270   3.1953   80.04 -0.2458  0.0074  0.2531  1197.0869  0.143574 -401.921237 -401.911247 -401.910303 -401.956207  35.976 -1783.967926 -1793.697453 -1803.773365 -1663.034392
54952    gdb_54953              CC(=O)N1CC1(C)C#N       3.08963    1.089330    1.024190   5.1235   75.18 -0.2657 -0.0105  0.2551  1236.5098  0.133278 -418.026200 -418.016533 -418.015588 -418.061215  33.891 -1701.228982 -1710.272014 -1719.754303 -1586.701060
54953    gdb_54954              CC1(CC1C(N)=O)C#C       3.05568    1.067950    0.968410   2.9504   80.69 -0.2443  0.0102  0.2545  1277.2021  0.145402 -401.945645 -401.935855 -401.934911 -401.980068  36.429 -1799.284166 -1809.139195 -1819.215107 -1678.007384
54954    gdb_54955              CC1(CC1C(N)=O)C#N       3.06230    1.074200    0.973940   3.2938   74.90 -0.2664 -0.0058  0.2606  1247.2517  0.135204 -418.053568 -418.044118 -418.043174 -418.087886  34.255 -1718.402649 -1727.581850 -1737.064766 -1603.437352
54955    gdb_54956              CC1(CN1C(N)=O)C#C       2.39898    1.388540    1.123930   3.4132   76.04 -0.2469  0.0304  0.2773  1151.5802  0.133545 -417.986562 -417.977042 -417.976098 -418.020741  35.300 -1676.355781 -1685.491057 -1694.973973 -1561.303260
54956    gdb_54957              CC1(CN1C(N)=O)C#N       3.19912    1.108900    1.032020   5.4235   71.06 -0.2683  0.0129  0.2812  1193.4145  0.123432 -434.092314 -434.083213 -434.082269 -434.126261  33.121 -1594.111941 -1602.620963 -1611.510883 -1485.291213
54957    gdb_54958              CC1(NC1C(N)=O)C#C       3.14165    1.069720    0.954190   4.3755   77.45 -0.2411  0.0035  0.2446  1268.0326  0.133664 -417.982175 -417.972377 -417.971433 -418.016880  35.735 -1673.602899 -1682.563727 -1692.046643 -1558.880448
54958    gdb_54959              CC1(NC1C(N)=O)C#N       3.13991    1.078020    0.958190   3.5698   71.84 -0.2626 -0.0136  0.2490  1238.7907  0.123273 -434.088192 -434.078686 -434.077742 -434.122910  33.667 -1591.525349 -1599.780230 -1608.670150 -1483.188430
54959    gdb_54960              CC1(OC1C(N)=O)C#C       3.36108    1.045020    0.980150   2.3775   72.78 -0.2515 -0.0043  0.2472  1240.6483  0.121205 -437.866937 -437.857530 -437.856586 -437.901011  34.643 -1613.560955 -1621.878587 -1630.768507 -1505.180110
54960    gdb_54961              CC1(OC1C(N)=O)C#N       3.35837    1.048730    0.985070   4.6080   67.26 -0.2695 -0.0244  0.2451  1212.7422  0.110822 -453.970339 -453.961278 -453.960333 -454.004260  32.613 -1529.842469 -1537.488039 -1545.784335 -1427.742990
54961    gdb_54962              NC(=O)C1CC1(N)C#N       3.20760    1.082590    0.979840   4.0400   71.45 -0.2466 -0.0089  0.2376  1218.8126  0.124352 -434.095298 -434.086173 -434.085229 -434.129165  33.607 -1595.984428 -1604.478390 -1613.368310 -1487.113499
54962    gdb_54963              NC(=O)C1CC1(O)C#C       3.27925    1.094830    0.989510   4.6027   73.92 -0.2331  0.0015  0.2346  1217.6013  0.121925 -437.871231 -437.862093 -437.861149 -437.904966  34.396 -1616.255479 -1624.741910 -1633.631830 -1507.661909
54963    gdb_54964              NC(=O)C1CC1(O)C#N       3.29176    1.101220    0.993660   6.0051   68.17 -0.2617 -0.0157  0.2459  1188.7134  0.111642 -453.977069 -453.968361 -453.967417 -454.010540  32.210 -1534.065605 -1541.932685 -1550.229609 -1431.683746
54964    gdb_54965      [NH3+]C1(CC1C([O-])=O)C#C       3.27744    1.074310    0.957810   5.9561   73.18 -0.2495  0.0070  0.2565  1231.6495  0.123493 -437.872245 -437.863611 -437.862667 -437.905522  32.696 -1616.891773 -1625.694469 -1634.584389 -1508.010804
54965    gdb_54966              CC(=O)C1CC1(C)C=O       2.70024    1.134020    0.971590   0.9000   78.48 -0.2526 -0.0461  0.2066  1286.3734  0.155681 -423.057037 -423.047049 -423.046105 -423.092302  35.500 -1881.111967 -1891.731302 -1902.400210 -1753.730150
54966    gdb_54967              CC(=O)C1CC1(O)C=O       2.93226    1.149450    0.983270   2.2526   72.10 -0.2552 -0.0531  0.2021  1232.0387  0.132247 -458.985750 -458.976485 -458.975540 -459.020051  33.594 -1700.045500 -1709.340791 -1718.823080 -1585.173703
54967    gdb_54968              CC(=O)C1NC1(C)C=O       2.84488    1.115840    0.957610   2.5803   75.48 -0.2506 -0.0576  0.1930  1279.8223  0.144368 -439.094319 -439.084541 -439.083597 -439.129352  34.566 -1755.902586 -1765.764518 -1775.840430 -1634.752561
54968    gdb_54969              CC(=O)C1OC1(C)C=O       3.12723    1.014920    0.952290   2.9333   71.87 -0.2639 -0.0591  0.2048  1294.3511  0.130990 -458.973355 -458.963537 -458.962593 -459.008661  34.162 -1692.267526 -1701.215805 -1710.698721 -1578.026375
54969    gdb_54970              CC(=O)N1CC1(C)C=O       3.30498    1.043980    0.960600   4.3300   75.02 -0.2532 -0.0350  0.2182  1285.4601  0.143717 -439.103661 -439.093692 -439.092748 -439.139070  34.785 -1761.764775 -1771.506853 -1781.582765 -1640.850694
54970    gdb_54971              CC1(CC1C(N)=O)C=O       3.10006    1.012160    0.964980   3.4600   75.16 -0.2537 -0.0285  0.2252  1286.0442  0.145602 -439.128268 -439.118592 -439.117648 -439.162958  35.054 -1777.205889 -1787.131827 -1797.207739 -1655.840629
54971    gdb_54972              CC1(CN1C(N)=O)C=O       3.40338    1.064050    0.971470   4.9325   70.86 -0.2530 -0.0318  0.2212  1239.3328  0.133770 -455.169542 -455.160082 -455.159138 -455.204087  34.058 -1654.501525 -1663.673824 -1673.156740 -1539.422649
54972    gdb_54973              CC1(NC1C(N)=O)C=O       2.93094    1.129180    0.959490   3.3125   71.64 -0.2522 -0.0478  0.2043  1242.9687  0.134197 -455.165588 -455.156023 -455.155079 -455.200234  34.185 -1652.020354 -1661.126765 -1670.609681 -1537.004857
54973    gdb_54974              CC1(OC1C(N)=O)C=O       3.27116    1.017650    0.950660   4.2485   68.10 -0.2621 -0.0470  0.2151  1261.2264  0.120715 -475.044607 -475.034887 -475.033943 -475.079765  33.871 -1588.374626 -1596.495220 -1605.385140 -1480.417978
54974    gdb_54975              NC(=O)C1CC1(O)C=O       3.02071    1.162830    0.991130   3.7023   67.94 -0.2493 -0.0370  0.2123  1191.6170  0.122159 -475.058075 -475.049048 -475.048104 -475.091957  33.090 -1596.825917 -1605.381375 -1614.271295 -1488.068568
54975    gdb_54976               CC(=O)C1CC11CCC1       3.25677    1.048570    0.996290   2.5512   84.79 -0.2380 -0.0072  0.2309  1326.9596  0.181279 -387.094686 -387.085365 -387.084421 -387.129332  34.654 -2041.070286 -2053.885903 -2065.740803 -1900.185103
54976    gdb_54977               CC(=O)C1CC11CCO1       3.15986    1.089410    1.058650   1.2866   77.86 -0.2313 -0.0104  0.2209  1250.0216  0.157253 -423.017357 -423.008265 -423.007320 -423.051894  33.121 -1856.212410 -1867.393993 -1878.062273 -1728.373767
54977    gdb_54978               CC(=O)C1CC11COC1       3.20440    1.071760    1.020730   3.2297   77.12 -0.2432 -0.0181  0.2252  1265.9687  0.157536 -423.011538 -423.002480 -423.001536 -423.046053  32.806 -1852.560935 -1863.763853 -1874.432761 -1724.708486
54978    gdb_54979               CC(=O)C1NC11CCC1       3.06351    1.081650    1.038930   3.8195   81.13 -0.2358 -0.0151  0.2207  1287.9230  0.169800 -403.132420 -403.123271 -403.122327 -403.166929  33.875 -1916.144540 -1928.178907 -1939.440811 -1781.550762
54979    gdb_54980               CC(=O)C1NC11COC1       3.23966    1.039530    1.006100   2.2804   73.21 -0.2440 -0.0227  0.2214  1256.1311  0.145882 -439.049132 -439.040120 -439.039176 -439.083954  32.155 -1727.547337 -1737.889941 -1747.965853 -1606.264908
54980    gdb_54981               CC(=O)C1OC11CCC1       3.09768    1.068910    1.058120   2.4271   76.64 -0.2458 -0.0249  0.2209  1258.8759  0.156898 -423.018441 -423.009313 -423.008369 -423.053035  33.284 -1856.892630 -1868.051622 -1878.720530 -1729.089754
54981    gdb_54982               CC(=O)C1OC11COC1       3.33149    1.046740    1.017230   1.2378   69.37 -0.2563 -0.0351  0.2212  1233.1522  0.132876 -458.931921 -458.922939 -458.921995 -458.966904  31.543 -1666.267318 -1675.740194 -1685.223110 -1551.823482
54982    gdb_54983               CC(=O)N1CC12CCC2       3.49744    1.114460    0.979410   3.0630   81.23 -0.2404  0.0127  0.2532  1287.6658  0.169724 -403.145702 -403.136484 -403.135540 -403.180267  33.760 -1924.479114 -1936.470184 -1947.732088 -1789.920477
54983    gdb_54984               CC(=O)N1CC12COC2       3.54097    1.131210    0.979280   3.8856   73.74 -0.2474  0.0010  0.2485  1238.1879  0.145892 -439.059892 -439.050905 -439.049961 -439.094375  31.966 -1734.299334 -1744.657625 -1754.733537 -1612.804179
54984    gdb_54985               NC(=O)C1CC11CCC1       3.00508    1.107980    1.065360   3.2883   80.75 -0.2423  0.0306  0.2729  1253.2167  0.170670 -403.165314 -403.155887 -403.154943 -403.200720  34.469 -1936.785821 -1948.645741 -1959.907645 -1802.754918
54985    gdb_54986               NC(=O)C1CC11CCO1       3.27073    1.100850    1.057710   2.1152   73.81 -0.2293  0.0282  0.2575  1213.6198  0.146996 -439.087891 -439.078946 -439.078002 -439.122100  32.807 -1751.868959 -1762.253605 -1772.329517 -1630.201866
54986    gdb_54987               NC(=O)C1CC11COC1       3.28108    1.087320    1.027870   4.2259   73.33 -0.2400  0.0226  0.2627  1224.3871  0.147016 -439.082758 -439.073614 -439.072670 -439.117771  32.611 -1748.647955 -1758.907727 -1768.983639 -1627.485380
54987    gdb_54988               NC(=O)C1NC11CCC1       3.18326    1.095790    1.030610   4.3204   77.44 -0.2375  0.0199  0.2574  1253.1998  0.159666 -419.203004 -419.194103 -419.193159 -419.237090  33.464 -1811.832464 -1823.133273 -1833.802181 -1683.350623
54988    gdb_54989               NC(=O)C1NC11COC1       3.51889    1.077680    0.989910   5.1342   70.02 -0.2421  0.0111  0.2533  1224.9902  0.135769 -455.119101 -455.110411 -455.109467 -455.153074  31.706 -1622.849343 -1632.504824 -1641.987740 -1507.411532
54989    gdb_54990               NC(=O)C1OC11CCC1       3.31626    1.094130    1.028150   3.8557   73.60 -0.2491  0.0071  0.2562  1238.0424  0.146775 -439.087875 -439.079040 -439.078096 -439.121927  32.806 -1751.858918 -1762.312591 -1772.388503 -1630.093307
54990    gdb_54991               NC(=O)C1OC11COC1       3.65315    1.081600    0.991650   4.6510   66.30 -0.2513 -0.0029  0.2484  1206.7191  0.122959 -475.002769 -474.994168 -474.993224 -475.036662  31.008 -1562.120905 -1570.943681 -1579.833601 -1453.370457
54991    gdb_54992             C1CC2(C1)CN2C(=O)N       3.54469    1.144710    0.998260   3.0799   77.16 -0.2429  0.0433  0.2862  1237.3626  0.159788 -419.211684 -419.202989 -419.202045 -419.245318  33.034 -1817.279242 -1828.709318 -1839.378226 -1688.513767
54992    gdb_54993             C1C2(N1C(=O)N)COC2       3.20419    1.204790    1.071000   1.8332   69.11 -0.2505  0.0253  0.2758  1150.7775  0.135887 -455.127093 -455.118580 -455.117636 -455.161063  31.251 -1627.864395 -1637.630945 -1647.113861 -1512.424702
54993    gdb_54994       [O-]C(=O)C1CC11CC[NH2+]1       2.94375    1.342260    1.104840  13.5429   74.87 -0.1718 -0.0104  0.1614  1121.5471  0.147979 -439.017339 -439.008857 -439.007913 -439.051616  31.338 -1707.596944 -1718.272127 -1728.348039 -1585.972522
54994    gdb_54995       [O-]C(=O)C1CC11C[NH2+]C1       3.96660    1.110720    0.996170   5.4898   71.92 -0.2546  0.0133  0.2679  1207.9006  0.149432 -439.110476 -439.102288 -439.101344 -439.143391  30.985 -1766.041249 -1776.900920 -1786.976832 -1643.562160
54995    gdb_54996       [O-]C(=O)C1NC11C[NH2+]C1       4.12025    1.118310    0.998170   6.2304   68.54 -0.2482  0.0037  0.2519  1187.6689  0.137767 -455.147032 -455.138948 -455.138004 -455.179886  30.310 -1640.376297 -1650.412048 -1659.894964 -1524.236304
54996    gdb_54997       [O-]C(=O)C1OC11C[NH2+]C1       4.28381    1.127170    1.002970   5.3381   64.77 -0.2594 -0.0105  0.2489  1167.5096  0.125004 -475.030092 -475.022081 -475.021136 -475.062995  29.607 -1579.266333 -1588.459340 -1597.348632 -1469.894652
54997    gdb_54998      CC(=[NH2+])N1CC1C([O-])=O       2.66212    1.634450    1.345660   2.4269   67.88 -0.2632  0.0004  0.2636   998.2770  0.136249 -455.165932 -455.157932 -455.156988 -455.198042  31.355 -1652.236217 -1662.324679 -1671.807595 -1535.629357
54998    gdb_54999              CC(=O)C1CC1C(C)=O       2.39177    1.153320    1.105540   3.1621   77.40 -0.2415 -0.0336  0.2079  1251.1131  0.156126 -423.058642 -423.048771 -423.047827 -423.094377  35.225 -1882.119119 -1892.811873 -1903.480781 -1755.032231
54999    gdb_55000              CC(=O)C1CC1C(N)=O       2.75799    1.118010    1.010560   3.8318   74.59 -0.2398 -0.0373  0.2025  1258.2602  0.146655 -439.134439 -439.125170 -439.124225 -439.169124  33.979 -1781.078247 -1791.259581 -1801.334866 -1659.709849
55000    gdb_55001              CC(=O)C1CN1C(C)=O       2.76395    1.281470    1.111170   3.2677   74.21 -0.2434 -0.0312  0.2122  1182.4047  0.144193 -439.110218 -439.100323 -439.099379 -439.146260  34.287 -1765.879352 -1775.667865 -1785.743777 -1645.362483
55001    gdb_55002              CC(=O)C1CN1C(N)=O       2.68897    1.356470    1.151690   3.1952   70.15 -0.2401 -0.0228  0.2173  1124.2754  0.134207 -455.175192 -455.165788 -455.164844 -455.209917  33.731 -1658.046950 -1667.254390 -1676.737306 -1543.081027
55002    gdb_55003              CC(=O)C1NC1C(C)=O       2.43782    1.162390    1.117500   3.9096   73.85 -0.2427 -0.0377  0.2050  1227.0922  0.144401 -439.095350 -439.085550 -439.084606 -439.131079  34.477 -1756.549548 -1766.397674 -1776.473586 -1635.836269
55003    gdb_55004              CC(=O)C1NC1C(N)=O       2.50264    1.174130    1.119950   4.4693   70.35 -0.2387 -0.0194  0.2192  1190.3714  0.134302 -455.166588 -455.157057 -455.156113 -455.202092  34.014 -1652.647863 -1661.775609 -1671.258525 -1538.170769
55004    gdb_55005              CC(=O)C1OC1C(C)=O       2.46285    1.181470    1.142590   2.6932   69.81 -0.2524 -0.0474  0.2050  1196.7889  0.131331 -458.975865 -458.966084 -458.965140 -459.011626  33.821 -1693.842574 -1702.814070 -1712.296986 -1579.886939
55005    gdb_55006              CC(=O)C1OC1C(N)=O       2.58655    1.194110    1.131950   3.8444   66.48 -0.2467 -0.0289  0.2178  1162.5729  0.121203 -475.047447 -475.037877 -475.036932 -475.083068  33.433 -1590.156752 -1598.371472 -1607.260765 -1482.490640
55006    gdb_55007              CC(=O)N1CC1C(N)=O       3.09965    1.191140    0.950780   3.0781   71.08 -0.2469 -0.0066  0.2403  1228.6830  0.134741 -455.182078 -455.172751 -455.171807 -455.217296  33.077 -1662.367977 -1671.623735 -1681.106651 -1547.711415
55007    gdb_55008      NC(=[NH2+])C1CC1C([O-])=O       3.01897    1.135030    0.978710   8.3687   71.70 -0.2382 -0.0023  0.2359  1224.3565  0.136172 -455.184666 -455.175971 -455.175027 -455.218487  32.497 -1663.991971 -1673.644314 -1683.127230 -1548.458779
55008    gdb_55009      NC(=[NH2+])C1NC1C([O-])=O       2.66173    1.624210    1.308250   3.1944   64.45 -0.2522  0.0039  0.2561   989.6993  0.125768 -471.213793 -471.205807 -471.204863 -471.246032  31.085 -1533.665254 -1542.873321 -1551.763241 -1423.516717
55009    gdb_55010      NC(=[NH2+])C1OC1C([O-])=O       2.70935    1.626420    1.316200   2.8319   60.64 -0.2636 -0.0118  0.2518   971.2852  0.112770 -491.093009 -491.085030 -491.084086 -491.125344  30.486 -1470.143145 -1478.467052 -1486.763976 -1366.792413
55010    gdb_55011      NC(=[NH2+])N1CC1C([O-])=O       2.69485    1.650160    1.359380   2.3494   64.51 -0.2584 -0.0009  0.2575   971.6590  0.125390 -471.216675 -471.208748 -471.207804 -471.248863  30.858 -1535.473735 -1544.718825 -1553.608745 -1425.293195
55011    gdb_55012              NC(=O)C1CC1C(N)=O       2.47161    1.329260    1.072340   3.7272   68.77 -0.2391  0.0046  0.2438  1154.2252  0.136220 -455.199263 -455.190136 -455.189192 -455.234305  33.551 -1673.151720 -1682.532979 -1692.015895 -1558.384716
55012    gdb_55013              NC(=O)C1CN1C(N)=O       3.15804    1.218730    0.968210   4.3679   67.16 -0.2424  0.0198  0.2621  1181.7793  0.124797 -471.247983 -471.239200 -471.238255 -471.282179  32.349 -1555.119787 -1563.827729 -1572.717022 -1446.199285
55013    gdb_55014              NC(=O)C1NC1C(N)=O       2.66962    1.180290    1.098430   4.5646   66.70 -0.2371 -0.0027  0.2344  1163.1836  0.124833 -471.243313 -471.234375 -471.233431 -471.277536  32.912 -1552.189320 -1560.799998 -1569.689918 -1443.285760
55014    gdb_55015              NC(=O)C1OC1C(N)=O       2.45208    1.405400    1.197270   1.3049   61.19 -0.2578  0.0000  0.2578  1061.3914  0.111920 -491.120202 -491.111311 -491.110367 -491.154856  32.095 -1487.206998 -1494.958616 -1503.255540 -1385.311459
55015    gdb_55016               CC(=O)C1CC1C1CC1       2.81714    1.046760    0.930300   2.5000   84.96 -0.2389 -0.0095  0.2294  1385.1553  0.181229 -387.090309 -387.080817 -387.079873 -387.125335  35.180 -2038.323680 -2051.031992 -2062.886892 -1897.676950
55016    gdb_55017               CC(=O)C1CC1C1CO1       3.00414    1.016750    0.912860   3.4967   77.39 -0.2480 -0.0192  0.2288  1355.7916  0.157265 -423.012097 -423.002835 -423.001890 -423.047131  33.440 -1852.911713 -1863.986619 -1874.654900 -1725.384941
55017    gdb_55018               CC(=O)C1CC1N1CC1       3.00329    1.161810    1.034620   2.2649   80.79 -0.2217 -0.0086  0.2132  1259.8758  0.169259 -403.119162 -403.109811 -403.108867 -403.154251  34.231 -1907.825025 -1919.732636 -1930.994540 -1773.595203
55018    gdb_55019               CC(=O)C1CN1C1CC1       2.94891    1.089430    0.972090   1.7449   82.41 -0.2295 -0.0238  0.2057  1324.5880  0.169167 -403.121799 -403.112506 -403.111561 -403.156533  34.331 -1909.479767 -1921.423773 -1932.685049 -1775.027178
55019    gdb_55020               CC(=O)C1NC1C1CC1       2.92418    1.032260    0.922440   3.7016   81.60 -0.2370 -0.0153  0.2217  1377.4351  0.169588 -403.126248 -403.116852 -403.115908 -403.161328  34.416 -1912.271554 -1924.150927 -1935.412831 -1778.036084
55020    gdb_55021               CC(=O)C1NC1C1CN1       3.03564    1.178230    1.033630   4.8834   76.98 -0.2286 -0.0219  0.2067  1236.5473  0.158829 -419.167281 -419.158199 -419.157255 -419.201791  33.084 -1789.415960 -1800.603190 -1811.272098 -1661.200183
55021    gdb_55022               CC(=O)C1NC1C1CO1       2.88803    1.011330    0.926230   0.9711   73.54 -0.2446 -0.0237  0.2209  1322.8214  0.145795 -439.047331 -439.038202 -439.037258 -439.082458  32.667 -1726.417194 -1736.686378 -1746.762290 -1605.326154
55022    gdb_55023               CC(=O)C1OC1C1CC1       3.02286    1.018450    0.927690   3.3132   77.83 -0.2484 -0.0271  0.2213  1363.0304  0.156775 -423.009204 -422.999891 -422.998947 -423.044250  33.655 -1851.096329 -1862.139233 -1872.808141 -1723.577088
55023    gdb_55024               CC(=O)C1OC1C1CN1       3.07009    1.198520    1.050050   3.9336   73.33 -0.2380 -0.0349  0.2031  1208.4564  0.145797 -439.048836 -439.039766 -439.038822 -439.083472  32.412 -1727.361595 -1737.667802 -1747.743714 -1605.962448
55024    gdb_55025               CC(=O)C1OC1C1CO1       2.95197    1.010380    0.940020   1.1731   69.79 -0.2559 -0.0366  0.2193  1301.8214  0.132708 -458.927864 -458.918696 -458.917752 -458.963389  32.010 -1663.721514 -1673.077673 -1682.560589 -1549.617788
55025    gdb_55026               CC(=O)N1CC1C1CC1       3.16218    1.102550    0.900260   3.0879   81.43 -0.2390  0.0155  0.2545  1349.1418  0.169382 -403.138350 -403.128813 -403.127869 -403.173841  34.303 -1919.865668 -1931.656562 -1942.918466 -1785.888104
55026    gdb_55027               CC(=O)N1CC1C1CN1       3.24188    1.090860    0.898030   2.9779   78.07 -0.2428  0.0085  0.2513  1327.2297  0.158178 -419.177777 -419.168387 -419.167443 -419.213225  33.308 -1796.002294 -1806.996252 -1817.665160 -1668.375121
55027    gdb_55028               CC(=O)N1CC1C1CO1       3.29502    1.092080    0.898220   2.3389   74.05 -0.2487  0.0046  0.2533  1305.3068  0.145399 -439.059892 -439.050608 -439.049663 -439.095215  32.563 -1734.299334 -1744.471255 -1754.546539 -1613.331287
55028    gdb_55029               NC(=O)C1CC1C1CC1       2.88010    1.050840    0.938550   3.2638   81.16 -0.2432  0.0291  0.2723  1346.8006  0.171041 -403.160942 -403.151679 -403.150735 -403.195527  34.793 -1934.042351 -1946.005183 -1957.267087 -1799.496264
55029    gdb_55030               NC(=O)C1CC1C1CO1       3.16140    1.171820    0.996320   4.5717   72.79 -0.2337  0.0308  0.2645  1209.8782  0.147875 -439.081446 -439.072822 -439.071878 -439.115201  32.372 -1747.824663 -1758.410740 -1768.486652 -1625.872681
55030    gdb_55031               NC(=O)C1CC1N1CC1       3.16367    1.083550    0.949720   4.7951   78.09 -0.2298  0.0355  0.2654  1287.3442  0.159973 -419.195286 -419.186650 -419.185706 -419.228995  32.929 -1806.989349 -1818.456449 -1829.125357 -1678.270938
55031    gdb_55032               NC(=O)C1CN1C1CC1       2.97108    1.104130    0.988450   2.7895   78.42 -0.2273  0.0147  0.2419  1280.6874  0.159005 -419.193316 -419.184213 -419.183269 -419.227655  33.955 -1805.753156 -1816.927209 -1827.596117 -1677.430076
55032    gdb_55033               NC(=O)C1NC1C1CC1       3.18795    1.068000    0.869370   4.3329   76.73 -0.2314  0.0249  0.2563  1340.0984  0.159494 -419.192896 -419.183692 -419.182748 -419.229111  33.932 -1805.489603 -1816.600277 -1827.269185 -1678.343729
55033    gdb_55034               NC(=O)C1NC1C1CN1       2.94525    1.161230    1.071550   3.9379   71.98 -0.2411  0.0230  0.2641  1193.6322  0.148889 -435.241510 -435.232651 -435.231706 -435.276068  32.570 -1687.391154 -1697.829138 -1707.904423 -1565.582872
55034    gdb_55035               NC(=O)C1NC1C1CO1       3.41992    1.034580    0.852220   3.6849   69.52 -0.2416  0.0154  0.2570  1311.1931  0.135443 -455.113292 -455.104300 -455.103356 -455.148696  32.295 -1619.204143 -1628.670117 -1638.153033 -1504.664298
55035    gdb_55036               NC(=O)C1OC1C1CC1       3.18832    1.014870    0.923470   4.0097   74.30 -0.2507  0.0085  0.2592  1331.6386  0.146621 -439.080265 -439.071117 -439.070172 -439.114988  33.316 -1747.083575 -1757.340837 -1767.416122 -1625.739022
55036    gdb_55037               NC(=O)C1OC1C1CN1       3.10300    1.229190    1.060080   4.8747   69.81 -0.2324  0.0008  0.2332  1164.7510  0.135796 -455.119854 -455.111066 -455.110122 -455.153877  31.971 -1623.321857 -1632.915842 -1642.398758 -1507.915422
55037    gdb_55038               NC(=O)C1OC1C1CO1       3.04187    1.038160    0.956170   0.9306   65.79 -0.2559  0.0064  0.2623  1258.4945  0.123106 -475.004316 -474.995721 -474.994777 -475.038385  31.196 -1563.091661 -1571.918203 -1580.808123 -1454.451655
55038    gdb_55039               NC(=O)N1CC1C1CC1       3.19534    1.132550    0.920090   3.0467   77.43 -0.2415  0.0446  0.2861  1296.9816  0.159519 -419.203871 -419.194892 -419.193948 -419.238328  33.527 -1812.376514 -1823.628378 -1834.297286 -1684.127479
55039    gdb_55040               NC(=O)N1CC1C1CN1       3.27951    1.123210    0.918150   3.5057   74.02 -0.2387  0.0386  0.2772  1273.7508  0.148340 -435.243393 -435.234575 -435.233630 -435.277692  32.548 -1688.572753 -1699.036466 -1709.111750 -1566.601946
55040    gdb_55041               NC(=O)N1CC1C1CO1       2.87978    1.176290    0.987800   3.2149   69.47 -0.2490  0.0304  0.2793  1211.8710  0.135554 -455.126280 -455.117548 -455.116604 -455.160700  31.789 -1627.354230 -1636.983356 -1646.466272 -1512.196916
55041    gdb_55042       [O-]C(=O)C1CC1C1C[NH2+]1       2.98227    1.278040    1.012680   4.4535   71.87 -0.2514  0.0143  0.2657  1189.9240  0.149463 -439.112028 -439.103909 -439.102965 -439.144971  30.800 -1767.015143 -1777.918112 -1787.994024 -1644.553624
55042    gdb_55043                CC(=O)C1CC1CC#C       3.90617    0.846440    0.785880   2.8844   83.44 -0.2457 -0.0175  0.2282  1503.6180  0.156317 -385.869660 -385.859816 -385.858872 -385.905062  35.709 -1900.207066 -1910.917390 -1921.586298 -1773.167242
55043    gdb_55044                CC(=O)C1CC1CC#N       3.93671    0.852040    0.786700   5.5130   78.17 -0.2604 -0.0306  0.2298  1468.4734  0.146135 -401.978646 -401.969206 -401.968262 -402.013833  33.537 -1819.992591 -1830.067248 -1840.143160 -1699.195226
55044    gdb_55045                CC(=O)C1CN1CC#C       4.13725    0.876000    0.811680   2.1597   80.99 -0.2343 -0.0311  0.2032  1447.2033  0.144226 -401.896611 -401.886902 -401.885958 -401.931931  34.850 -1768.514890 -1778.420747 -1788.496659 -1647.800983
55045    gdb_55046                CC(=O)C1CN1CC#N       4.18361    0.876650    0.808980   5.4431   75.62 -0.2528 -0.0447  0.2082  1418.3960  0.133984 -418.004097 -417.994781 -417.993837 -418.039203  32.721 -1687.359151 -1696.622439 -1706.105355 -1572.888332
55046    gdb_55047                CC(=O)C1NC1CC#C       4.10879    0.841690    0.779350   4.0335   80.18 -0.2459 -0.0242  0.2217  1494.8772  0.144718 -401.905398 -401.895658 -401.894714 -401.940857  34.928 -1774.028811 -1783.915216 -1793.991128 -1653.402129
55047    gdb_55048                CC(=O)C1NC1CC#N       4.16345    0.846880    0.779050   6.3123   74.91 -0.2598 -0.0376  0.2222  1460.3612  0.134521 -418.014139 -418.004805 -418.003861 -418.049351  32.771 -1693.660596 -1702.912589 -1712.395505 -1579.256293
55048    gdb_55049                CC(=O)C1OC1CC#C       3.51127    0.864830    0.846150   1.1686   75.29 -0.2530 -0.0318  0.2212  1417.3496  0.131611 -421.785766 -421.775999 -421.775055 -421.821655  34.326 -1711.229593 -1720.210502 -1729.693418 -1597.610304
55049    gdb_55050                CC(=O)C1OC1CC#N       3.46335    0.870560    0.851220   2.4375   70.03 -0.2657 -0.0451  0.2206  1383.6001  0.121316 -437.891978 -437.882593 -437.881649 -437.927668  32.256 -1629.274408 -1637.605845 -1646.495765 -1521.907618
55050    gdb_55051                CC(=O)N1CC1CC#C       3.92850    0.883520    0.787520   2.9937   79.73 -0.2467  0.0055  0.2522  1460.5087  0.144514 -401.918299 -401.908459 -401.907515 -401.953996  34.804 -1782.124305 -1791.947958 -1802.023870 -1661.646970
55051    gdb_55052                CC(=O)N1CC1CC#N       2.87287    1.174060    0.902840   6.6323   74.17 -0.2583 -0.0060  0.2523  1277.4143  0.134236 -418.022787 -418.013344 -418.012400 -418.058281  32.709 -1699.087294 -1708.270888 -1717.753804 -1584.859948
55052    gdb_55053                NC(=O)C1CC1CC#C       3.94632    0.859690    0.795400   3.9214   79.66 -0.2465  0.0225  0.2690  1454.4977  0.145724 -401.941144 -401.931171 -401.930227 -401.977501  35.510 -1796.459748 -1806.199943 -1816.275855 -1676.396569
55053    gdb_55054                NC(=O)C1CC1CC#N       3.96740    0.867090    0.797410   6.8630   74.48 -0.2633  0.0091  0.2724  1417.7768  0.135843 -418.050402 -418.041079 -418.040134 -418.085354  33.227 -1716.415955 -1725.674850 -1735.157139 -1601.848499
55054    gdb_55055                NC(=O)C1CN1CC#C       4.11267    0.892540    0.827130   3.3619   77.01 -0.2314  0.0071  0.2385  1394.7478  0.133935 -417.968608 -417.958990 -417.958046 -418.003748  34.556 -1665.089484 -1674.163264 -1683.646180 -1550.640000
55055    gdb_55056                NC(=O)C1CN1CC#N       4.14844    0.894870    0.825690   6.7623   71.77 -0.2504 -0.0068  0.2436  1364.3708  0.123806 -434.076493 -434.067345 -434.066401 -434.111242  32.358 -1584.184121 -1592.663650 -1601.553570 -1475.866655
55056    gdb_55057                NC(=O)C1NC1CC#C       4.24581    0.851630    0.780400   4.9725   76.51 -0.2466  0.0132  0.2598  1452.1865  0.134485 -417.976548 -417.966970 -417.966026 -418.011730  34.599 -1670.071905 -1679.170786 -1688.653702 -1555.648777
55057    gdb_55058                NC(=O)C1NC1CC#N       4.27971    0.859140    0.782280   7.5833   71.30 -0.2616  0.0000  0.2616  1414.8570  0.124356 -434.085816 -434.076679 -434.075735 -434.120728  32.383 -1590.034387 -1598.520819 -1607.410739 -1481.819205
55058    gdb_55059                NC(=O)C1OC1CC#C       3.74049    0.885980    0.854080   1.9246   71.33 -0.2543  0.0061  0.2604  1369.7927  0.122123 -437.862258 -437.853061 -437.852117 -437.896958  33.440 -1610.624840 -1619.074249 -1627.964169 -1502.636816
55059    gdb_55060                NC(=O)C1OC1CC#N       3.69510    0.895800    0.860470   2.0824   66.31 -0.2673 -0.0091  0.2582  1332.6944  0.111920 -453.968888 -453.960114 -453.959170 -454.003350  31.258 -1528.931954 -1536.757618 -1545.054542 -1427.171957
55060    gdb_55061                NC(=O)N1CC1CC#C       2.92191    1.172920    0.907480   3.6310   75.24 -0.2436  0.0367  0.2803  1269.5125  0.134606 -417.980951 -417.971679 -417.970735 -418.015576  34.062 -1672.834828 -1682.125726 -1691.608642 -1558.062176
55061    gdb_55062                NC(=O)N1CC1CC#N       2.48352    1.362290    1.027190   1.9812   69.13 -0.2566  0.0223  0.2789  1148.8427  0.123959 -434.092960 -434.083795 -434.082851 -434.128074  32.312 -1594.517312 -1602.986173 -1611.876093 -1486.428886
55062    gdb_55063                CC(=O)C1CC1CC=O       3.53601    0.816100    0.755130   4.1923   78.63 -0.2454 -0.0268  0.2186  1543.5563  0.156272 -423.048233 -423.038417 -423.037473 -423.084216  34.464 -1875.587378 -1886.314644 -1896.983552 -1748.656112
55063    gdb_55064                CC(=O)C1CC1NC=O       3.04539    0.959290    0.883150   3.5300   76.75 -0.2408 -0.0296  0.2112  1381.6246  0.146174 -439.123610 -439.114281 -439.113337 -439.158773  33.389 -1774.282953 -1784.426636 -1794.502548 -1653.214504
55064    gdb_55065                CC(=O)C1CC1OC=N       2.86152    1.044050    0.912680   4.3849   75.66 -0.2500 -0.0182  0.2317  1346.7943  0.145050 -439.083676 -439.074076 -439.073131 -439.119502  33.618 -1749.224008 -1759.197636 -1769.272921 -1628.571598
55065    gdb_55066                CC(=O)C1CC1OC=O       2.84841    1.069600    0.922390   5.4977   70.78 -0.2564 -0.0243  0.2320  1306.3950  0.132909 -458.986531 -458.977162 -458.976218 -459.021968  32.600 -1700.535585 -1709.765615 -1719.248531 -1586.376637
55066    gdb_55067                CC(=O)C1CN1CC=O       3.63084    0.851560    0.771450   4.4519   75.33 -0.2426 -0.0360  0.2066  1493.8721  0.143866 -439.076527 -439.066716 -439.065772 -439.112823  33.802 -1744.737946 -1754.579170 -1764.655082 -1624.380465
55067    gdb_55068                CC(=O)C1NC1CC=O       3.75342    0.815390    0.753560   5.1028   75.37 -0.2416 -0.0320  0.2096  1526.4818  0.144706 -439.084222 -439.074504 -439.073560 -439.120243  33.692 -1749.566628 -1759.466210 -1769.542122 -1629.036582
55068    gdb_55069                CC(=O)C1OC1CC=O       3.81740    0.825530    0.767960   4.5295   71.46 -0.2518 -0.0436  0.2082  1493.5657  0.131757 -458.965159 -458.955494 -458.954549 -459.001261  32.991 -1687.124462 -1696.168750 -1705.651038 -1573.382809
55069    gdb_55070                CC(=O)N1CC1CC=O       3.04002    1.032100    0.825140   4.9218   74.57 -0.2437 -0.0220  0.2217  1380.7106  0.144667 -439.096533 -439.086775 -439.085831 -439.132416  33.601 -1757.291891 -1767.166373 -1777.242285 -1636.675249
55070    gdb_55071                NC(=O)C1CC1CC=O       3.46136    0.857440    0.780790   6.0055   74.30 -0.2426 -0.0164  0.2262  1469.1374  0.145473 -439.118119 -439.108125 -439.107181 -439.155067  34.359 -1770.837301 -1780.563690 -1790.639602 -1650.888955
55071    gdb_55072                NC(=O)C1CC1NC=O       3.25119    0.952280    0.873320   4.9512   72.91 -0.2356  0.0092  0.2448  1351.6405  0.135890 -455.195515 -455.186298 -455.185354 -455.230497  33.025 -1670.799816 -1680.124600 -1689.607516 -1555.995162
55072    gdb_55073                NC(=O)C1CC1OC=N       2.30407    1.327780    1.005370   4.1232   70.93 -0.2524  0.0156  0.2680  1207.8764  0.134869 -455.152524 -455.143123 -455.142179 -455.187840  33.337 -1643.822576 -1653.031898 -1662.514814 -1529.227510
55073    gdb_55074                NC(=O)C1CC1OC=O       2.36929    1.331820    0.998240   5.9481   66.24 -0.2592  0.0063  0.2655  1183.7801  0.122572 -475.054975 -475.045775 -475.044831 -475.089978  32.368 -1594.880639 -1603.327538 -1612.217458 -1486.826727
55074    gdb_55075                NC(=O)C1CN1CC=O       3.58211    0.870120    0.787570   5.5311   71.36 -0.2402 -0.0202  0.2200  1438.1472  0.133567 -455.148597 -455.138884 -455.137940 -455.184738  33.500 -1641.358349 -1650.371888 -1659.854804 -1527.280977
55075    gdb_55076                NC(=O)C1NC1CC=O       3.87691    0.824050    0.754780   6.3571   71.65 -0.2372 -0.0155  0.2218  1482.9184  0.134394 -455.155492 -455.145872 -455.144927 -455.191337  33.409 -1645.685023 -1654.756921 -1664.239209 -1531.421909
55076    gdb_55077                NC(=O)C1OC1CC=O       3.51253    0.843230    0.805750   2.2256   66.55 -0.2602 -0.0367  0.2235  1419.0093  0.122042 -475.039736 -475.030535 -475.029591 -475.075114  32.263 -1585.318030 -1593.764301 -1602.654221 -1477.499433
55077    gdb_55078                NC(=O)N1CC1CC=O       3.10107    1.056220    0.841920   5.5369   70.58 -0.2401 -0.0174  0.2227  1327.4000  0.134757 -455.162649 -455.153418 -455.152474 -455.197656  32.868 -1650.176105 -1659.492104 -1668.975020 -1535.387139
55078    gdb_55079        [O-]C(=O)C1CC1NC=[NH2+]       3.13967    0.980990    0.815590   7.5296   76.16 -0.2331  0.0004  0.2336  1386.7733  0.136013 -455.177325 -455.168535 -455.167591 -455.211248  32.545 -1659.385427 -1668.978157 -1678.461073 -1543.916241
55079    gdb_55080             CC(=O)C1CC2(C)CC12       3.77246    1.033270    1.000100   2.7240   83.33 -0.2277 -0.0072  0.2206  1315.1555  0.180728 -387.091387 -387.081905 -387.080961 -387.126037  35.296 -2039.000134 -2051.714722 -2063.569622 -1898.117461
55080    gdb_55081             CC(=O)C1CC2(C)CN12       3.74715    1.102890    1.031680   1.5078   79.62 -0.2371 -0.0191  0.2180  1255.6509  0.169087 -403.130347 -403.121017 -403.120072 -403.164793  34.484 -1914.843713 -1926.764502 -1938.025778 -1780.210403
55081    gdb_55082             CC(=O)C1CC2(C)NC12       3.80845    1.023100    0.996330   3.8370   80.36 -0.2229 -0.0035  0.2194  1293.6312  0.169654 -403.129006 -403.119852 -403.118908 -403.163102  34.423 -1914.002224 -1926.033454 -1937.295358 -1779.149285
55082    gdb_55083             CC(=O)C1CC2(C)OC12       3.91311    1.035180    0.998650   3.3392   76.50 -0.2343 -0.0108  0.2234  1270.2619  0.156563 -423.015422 -423.006250 -423.005306 -423.049644  33.890 -1854.998180 -1866.129562 -1876.798470 -1726.961871
55083    gdb_55084             CC(=O)C1CC2(O)CC12       3.84016    1.038580    1.012540   1.4089   75.67 -0.2318 -0.0102  0.2216  1252.5295  0.157111 -423.013651 -423.004473 -423.003529 -423.047936  34.152 -1853.886862 -1865.014479 -1875.683387 -1725.890086
55084    gdb_55085             CC(=O)C1OC2(C)CC12       3.89389    1.066070    1.051550   3.6454   76.49 -0.2357 -0.0155  0.2202  1250.9636  0.156293 -423.007194 -422.997948 -422.997004 -423.041540  33.928 -1849.835036 -1860.919983 -1871.588891 -1721.876538
55085    gdb_55086             CC(=O)N1CC2(C)CC12       3.79863    1.086830    0.939330   3.9532   81.74 -0.2250  0.0327  0.2577  1310.6831  0.169445 -403.150378 -403.140974 -403.140030 -403.185033  34.404 -1927.413346 -1939.287699 -1950.549603 -1792.911185
55086    gdb_55087             CC(=O)N1CC2(O)CC12       3.87718    1.095100    0.944160   4.2105   74.21 -0.2279  0.0290  0.2569  1250.5583  0.145759 -439.070952 -439.061862 -439.060918 -439.105251  33.263 -1741.239584 -1751.533241 -1761.609153 -1619.628967
55087    gdb_55088             CC12CC(C1N2)C(N)=O       3.39035    1.129370    0.991340   3.0936   76.41 -0.2424  0.0247  0.2672  1246.5605  0.159240 -419.206929 -419.197747 -419.196803 -419.241629  33.985 -1814.295436 -1825.419916 -1836.088824 -1686.198887
55088    gdb_55089             CC12CC(C1O2)C(N)=O       3.55322    1.109210    0.983730   2.2652   72.69 -0.2448  0.0229  0.2676  1238.8037  0.146176 -439.089039 -439.079870 -439.078926 -439.123715  33.548 -1752.589339 -1762.833423 -1772.909335 -1631.215293
55089    gdb_55090             CC12CC1C(C2)C(N)=O       3.29660    1.135210    0.990500   3.0929   80.03 -0.2420  0.0314  0.2734  1267.1743  0.170524 -403.162975 -403.153644 -403.152700 -403.197829  34.859 -1935.318077 -1947.238238 -1958.500142 -1800.940790
55090    gdb_55091     CC12CC1C([NH2+]2)C([O-])=O       3.22397    1.211870    1.041430   5.3123   72.22 -0.2451  0.0188  0.2640  1183.0535  0.147954 -439.088040 -439.079818 -439.078874 -439.121111  31.332 -1751.962457 -1762.800793 -1772.876705 -1629.581260
55091    gdb_55092             CC12CC1C(O2)C(N)=O       3.15332    1.259260    1.067330   3.1130   72.28 -0.2337  0.0300  0.2637  1166.2921  0.146615 -439.085940 -439.077137 -439.076193 -439.119581  33.207 -1750.644688 -1761.118441 -1771.194353 -1628.621171
55092    gdb_55093             CC12CC1N(C2)C(N)=O       3.94212    1.120080    0.964090   3.6752   77.17 -0.2273  0.0537  0.2809  1254.6728  0.159561 -419.213526 -419.204704 -419.203760 -419.246952  33.586 -1818.435113 -1829.785496 -1840.454404 -1689.539117
55093    gdb_55094             CC12CN1C(C2)C(N)=O       3.20381    1.127390    1.089800   3.3001   75.99 -0.2347  0.0342  0.2688  1210.8000  0.159240 -419.207026 -419.198135 -419.197190 -419.241054  33.669 -1814.356305 -1825.663389 -1836.331670 -1685.838069
55094    gdb_55095             NC(=O)C1CC2(O)CC12       3.99635    1.031260    1.023810   2.2703   72.14 -0.2329  0.0295  0.2624  1218.5997  0.147097 -439.085061 -439.076122 -439.075177 -439.118962  33.701 -1750.093108 -1760.481520 -1770.556804 -1628.232743
55095    gdb_55096             NC(=O)N1CC2(O)CC12       4.01082    1.130300    0.970780   3.6713   69.63 -0.2289  0.0496  0.2785  1193.6529  0.135880 -455.134296 -455.125784 -455.124840 -455.167434  32.436 -1632.384342 -1642.151520 -1651.634436 -1516.422562
55096    gdb_55097     [NH3+]C12CC1C(C2)C([O-])=O       3.31222    1.195500    1.052150   5.8265   72.25 -0.2382  0.0162  0.2544  1167.9581  0.148066 -439.080329 -439.071850 -439.070906 -439.113814  32.316 -1747.123735 -1757.800801 -1767.876713 -1625.002326
55097    gdb_55098             CC(=O)C1CC2(C1)CC2       4.17620    0.902380    0.843250   2.6139   84.34 -0.2387 -0.0090  0.2297  1453.9817  0.180969 -387.089497 -387.080107 -387.079163 -387.124748  34.830 -2037.814142 -2050.586460 -2062.441360 -1897.308602
55098    gdb_55099             CC(=O)C1CC2(CC2)O1       4.08207    1.007670    0.935340   3.5315   76.74 -0.2281 -0.0155  0.2127  1324.6374  0.156568 -423.008736 -422.999549 -422.998605 -423.043918  33.456 -1850.802655 -1861.924625 -1872.593533 -1723.368755
55099    gdb_55100             CC(=O)C1CC2(CN2)C1       4.37984    0.890920    0.842750   3.7767   80.88 -0.2415 -0.0138  0.2277  1433.8289  0.169855 -403.131618 -403.122427 -403.121483 -403.166999  33.853 -1915.641277 -1927.649290 -1938.911194 -1781.594687
55100    gdb_55101             CC(=O)C1CC2(CO2)C1       4.41113    0.897530    0.843190   3.9365   77.04 -0.2474 -0.0158  0.2316  1409.3006  0.157065 -423.015711 -423.006641 -423.005697 -423.050729  33.125 -1855.179530 -1866.374918 -1877.043826 -1727.642719
55101    gdb_55102             CC(=O)N1CC2(C1)CC2       4.30175    0.936630    0.833780   3.9556   82.29 -0.2323  0.0344  0.2667  1424.5517  0.169844 -403.152974 -403.143557 -403.142612 -403.188409  33.845 -1929.042360 -1940.908555 -1952.169831 -1795.029655
55102    gdb_55103             CC(=O)N1CC2(C1)CN2       4.39991    0.938320    0.833660   4.5671   78.67 -0.2368  0.0296  0.2664  1398.0892  0.158562 -419.193584 -419.184340 -419.183395 -419.228862  32.953 -1805.921329 -1817.006903 -1827.675183 -1678.187479
55103    gdb_55104             CC(=O)N1CC2(C1)CO2       4.47196    0.941010    0.835330   3.6337   74.80 -0.2404  0.0250  0.2655  1374.8832  0.145799 -439.076452 -439.067349 -439.066404 -439.111416  32.223 -1744.690883 -1754.976383 -1765.051668 -1623.497560
55104    gdb_55105             C1CC12CC(C2)C(=O)N       4.51371    0.886280    0.849460   3.4011   80.86 -0.2415  0.0297  0.2712  1422.2673  0.170804 -403.161267 -403.151941 -403.150997 -403.196712  34.468 -1934.246292 -1946.169590 -1957.431494 -1800.239862
55105    gdb_55106             NC(=O)C1CC2(CC2)O1       4.00513    1.041700    0.952580   2.8922   72.47 -0.2303  0.0301  0.2603  1264.0504  0.146965 -439.087787 -439.079058 -439.078114 -439.122056  32.751 -1751.803698 -1762.323886 -1772.399798 -1630.174256
55106    gdb_55107             NC(=O)C1CC2(CO2)C1       4.71386    0.887280    0.852810   5.0904   73.52 -0.2499  0.0246  0.2745  1372.2971  0.146861 -439.087746 -439.078749 -439.077805 -439.122827  32.778 -1751.777970 -1762.129986 -1772.205898 -1630.658065
55107    gdb_55108             C1CC12CN(C2)C(=O)N       4.39454    0.956040    0.858430   3.6661   77.91 -0.2331  0.0555  0.2887  1368.8410  0.160067 -419.215326 -419.206588 -419.205644 -419.249076  33.010 -1819.564629 -1830.967723 -1841.636631 -1690.871946
55108    gdb_55109           C1C2(N1)CN(C2)C(=O)N       4.49814    0.958670    0.859220   4.6900   74.30 -0.2388  0.0497  0.2886  1341.9497  0.148786 -435.256047 -435.247484 -435.246539 -435.289647  32.112 -1696.513252 -1707.136979 -1717.212264 -1574.103816
55109    gdb_55110             C1C2(CN1C(=O)N)CO2       4.57151    0.961420    0.860900   3.9994   70.46 -0.2430  0.0469  0.2900  1319.2452  0.135964 -455.139031 -455.130570 -455.129626 -455.172560  31.419 -1635.355597 -1645.154778 -1654.637694 -1519.639173
55110    gdb_55111     [O-]C(=O)C1CC2(CC2)[NH2+]1       4.28393    0.978240    0.906980   5.2700   72.62 -0.2419  0.0176  0.2596  1303.4450  0.148189 -439.085924 -439.077733 -439.076789 -439.119550  31.057 -1750.634648 -1761.492437 -1771.568349 -1628.601718
55111    gdb_55112     [O-]C(=O)C1CC2(C[NH2+]2)C1       3.58001    1.194630    1.063080   5.4288   72.39 -0.2524  0.0170  0.2693  1152.2877  0.148612 -439.079233 -439.071234 -439.070290 -439.111947  30.869 -1746.435986 -1757.414256 -1767.490168 -1623.830767
55112    gdb_55113               CC(=O)C1CC2CC12C       2.42585    1.434000    1.141680   2.8410   82.77 -0.2283 -0.0088  0.2196  1183.2002  0.180855 -387.091024 -387.081572 -387.080627 -387.125601  35.244 -2038.772348 -2051.505761 -2063.360034 -1897.843867
55113    gdb_55114               CC(=O)C1CC2CC12O       2.47875    1.445060    1.155110   1.9644   75.73 -0.2282 -0.0103  0.2180  1133.6991  0.157210 -423.014374 -423.005206 -423.004262 -423.048570  34.125 -1854.340551 -1865.474443 -1876.143351 -1726.287927
55114    gdb_55115               CC(=O)C1CC2NC12C       2.43303    1.443330    1.165510   3.3031   79.51 -0.2235 -0.0041  0.2195  1153.3199  0.169535 -403.129610 -403.120392 -403.119448 -403.164010  34.474 -1914.381239 -1926.372309 -1937.634213 -1779.719063
55115    gdb_55116               CC(=O)C1CC2OC12C       2.46829    1.427890    1.184570   2.8612   75.73 -0.2348 -0.0112  0.2237  1132.8517  0.156682 -423.015622 -423.006490 -423.005546 -423.049832  33.833 -1855.123682 -1866.280164 -1876.949072 -1727.079843
55116    gdb_55117               CC(=O)C1CN2CC12C       2.53375    1.414570    1.132520   2.8338   78.90 -0.2291 -0.0176  0.2114  1167.0076  0.169171 -403.129868 -403.120512 -403.119568 -403.164510  34.388 -1914.543137 -1926.447610 -1937.709514 -1780.032817
55117    gdb_55118               CC(=O)C1NC2CC12O       2.49532    1.464670    1.162620   3.0509   72.56 -0.2174 -0.0098  0.2076  1111.4161  0.145477 -439.043080 -439.034020 -439.033076 -439.077215  33.604 -1723.749653 -1734.062136 -1744.138048 -1602.036125
55118    gdb_55119               CC(=O)C1OC2CC12C       2.49541    1.456670    1.161560   3.8911   75.73 -0.2369 -0.0178  0.2191  1140.5842  0.156350 -423.002838 -422.993586 -422.992642 -423.037186  33.869 -1847.101607 -1858.182788 -1868.851696 -1719.144364
55119    gdb_55120               CC(=O)C1OC2CC12O       2.55010    1.467410    1.176190   3.4001   68.88 -0.2360 -0.0200  0.2160  1090.7546  0.132743 -458.924373 -458.915475 -458.914530 -458.958286  32.694 -1661.530880 -1671.056467 -1680.538755 -1546.415609
55120    gdb_55121               CC(=O)N1CC2CC12C       2.65482    1.450680    1.114850   3.4747   80.87 -0.2252  0.0310  0.2562  1166.4249  0.169543 -403.152956 -403.143588 -403.142644 -403.187455  34.393 -1929.031064 -1940.928008 -1952.189912 -1794.431011
55121    gdb_55122               CC12CC1CC2C(N)=O       2.58603    1.410760    1.118790   3.2729   78.90 -0.2324  0.0336  0.2660  1164.1280  0.170133 -403.161350 -403.151793 -403.150849 -403.196963  35.111 -1934.298375 -1946.076719 -1957.338623 -1800.397367
55122    gdb_55123               CC12CC1CN2C(N)=O       2.68302    1.486500    1.159060   3.3091   76.55 -0.2274  0.0531  0.2805  1115.9646  0.159567 -419.216339 -419.207543 -419.206598 -419.249641  33.631 -1820.200296 -1831.566994 -1842.235275 -1691.226489
55123    gdb_55124       CC12CC1[NH2+]C2C([O-])=O       2.55650    1.493090    1.166710   5.1096   71.40 -0.2437  0.0164  0.2600  1096.0874  0.147975 -439.080386 -439.072089 -439.071144 -439.113425  31.498 -1747.159504 -1757.950776 -1768.026060 -1624.758225
55124    gdb_55125               CC12CC1OC2C(N)=O       2.70403    1.364350    1.160910   5.0689   71.76 -0.2393  0.0147  0.2540  1122.0149  0.146421 -439.071171 -439.062244 -439.061300 -439.105185  33.382 -1741.377008 -1751.772950 -1761.848862 -1619.587551
55125    gdb_55126               CC12NC1CC2C(N)=O       2.63037    1.311040    1.210860   4.5161   75.92 -0.2250  0.0360  0.2611  1134.3131  0.159896 -419.206563 -419.197805 -419.196860 -419.240333  33.473 -1814.065768 -1825.456311 -1836.124592 -1685.385635
55126    gdb_55127               CC12OC1CC2C(N)=O       2.65396    1.335920    1.223680   3.2531   71.96 -0.2347  0.0277  0.2624  1108.6159  0.146978 -439.091665 -439.082966 -439.082022 -439.125230  32.937 -1754.237178 -1764.776191 -1774.852103 -1632.165969
55127    gdb_55128               NC(=O)C1CC2CC12O       2.63765    1.443030    1.130650   3.4454   71.58 -0.2382  0.0284  0.2665  1109.8343  0.146874 -439.085856 -439.076864 -439.075920 -439.120029  33.694 -1750.591978 -1760.947131 -1771.023043 -1628.902295
55128    gdb_55129               NC(=O)C1NC2CC12O       2.55002    1.503610    1.153330   4.1555   68.56 -0.2154  0.0312  0.2466  1078.5322  0.135323 -455.113987 -455.105114 -455.104170 -455.148378  33.116 -1619.640262 -1629.180909 -1638.663825 -1504.464750
55129    gdb_55130               NC(=O)C1OC2CC12O       2.68720    1.397770    1.194540   3.5610   65.31 -0.2341  0.0082  0.2423  1070.0453  0.122783 -474.995313 -474.986685 -474.985741 -475.029023  32.176 -1557.442197 -1566.248031 -1575.137951 -1448.576916
55130    gdb_55131       [NH3+]C12CC1CC2C([O-])=O       2.51186    1.538420    1.159570   5.8232   71.75 -0.2331  0.0235  0.2566  1084.6614  0.148529 -439.087739 -439.079482 -439.078538 -439.120704  31.907 -1751.773577 -1762.589950 -1772.665862 -1629.325863
55131    gdb_55132       [NH3+]C12CC1NC2C([O-])=O       2.55081    1.546750    1.155120   6.7799   68.59 -0.2205  0.0226  0.2430  1068.0588  0.136842 -455.116510 -455.108348 -455.107404 -455.149366  31.423 -1621.223467 -1631.210273 -1640.693189 -1505.084729
55132    gdb_55133       [NH3+]C12CC1OC2C([O-])=O       2.55771    1.578200    1.185330   6.5554   64.75 -0.2382  0.0146  0.2527  1039.1066  0.123775 -474.995655 -474.987497 -474.986553 -475.028637  30.804 -1557.656806 -1566.757569 -1575.647489 -1448.334698
55133    gdb_55134               CC(=O)C1CC2CC1C2       3.37747    1.253680    1.120740   2.5261   82.13 -0.2375 -0.0077  0.2298  1180.2070  0.183676 -387.105298 -387.096992 -387.096048 -387.138734  32.142 -2047.729412 -2061.181950 -2073.036850 -1906.084943
55134    gdb_55135               CC(=O)C1CC2CC1O2       3.45568    1.286680    1.126990   3.8906   74.62 -0.2412 -0.0107  0.2306  1137.3973  0.159212 -423.023777 -423.015547 -423.014602 -423.058024  30.896 -1860.241018 -1871.963513 -1882.631794 -1732.220397
55135    gdb_55136               CC(=O)C1CC2CN1C2       3.28838    1.336750    1.187820   2.1199   78.51 -0.2373 -0.0163  0.2209  1119.2964  0.172220 -403.133900 -403.125805 -403.124861 -403.167281  31.193 -1917.073253 -1929.769015 -1941.030919 -1781.771645
55136    gdb_55137               CC(=O)C1OC2CC1C2       3.46068    1.286950    1.198590   3.3445   75.34 -0.2350 -0.0165  0.2185  1115.4258  0.159307 -423.020570 -423.012541 -423.011597 -423.053605  30.790 -1858.228597 -1870.077221 -1880.746129 -1729.447434
55137    gdb_55138               CC(=O)N1CC2CC1C2       3.41972    1.287010    1.105180   3.9862   80.61 -0.2248  0.0431  0.2679  1162.7908  0.172489 -403.167151 -403.158927 -403.157983 -403.200926  31.300 -1937.938555 -1950.553368 -1961.815272 -1802.884185
55138    gdb_55139               NC(=O)C1CC2CC1C2       3.40860    1.257540    1.177550   3.3038   78.71 -0.2410  0.0316  0.2726  1130.4264  0.173696 -403.178579 -403.170470 -403.169525 -403.211684  31.678 -1945.109728 -1957.796705 -1969.057981 -1809.634927
55139    gdb_55140               NC(=O)C1CC2CC1O2       3.48438    1.316730    1.144600   4.3465   70.87 -0.2434  0.0312  0.2746  1094.9083  0.149009 -439.095881 -439.087845 -439.086901 -439.129191  30.598 -1756.882755 -1767.837808 -1777.913720 -1634.651532
55140    gdb_55141               NC(=O)C1CC2CN1C2       3.37123    1.379880    1.183740   2.9650   74.76 -0.2403  0.0297  0.2700  1079.2653  0.162511 -419.209106 -419.201478 -419.200534 -419.241450  30.405 -1815.661523 -1827.761152 -1838.430060 -1686.086563
55141    gdb_55142               NC(=O)C1OC2CC1C2       3.44778    1.359170    1.215500   2.9873   71.12 -0.2332  0.0323  0.2656  1059.6551  0.149706 -439.099530 -439.091950 -439.091006 -439.131747  30.041 -1759.172536 -1770.413732 -1780.489644 -1636.255445
55142    gdb_55143               NC(=O)N1CC2CC1C2       3.50559    1.327610    1.144020   3.6294   76.15 -0.2256  0.0603  0.2858  1109.2541  0.162542 -419.229660 -419.222021 -419.221077 -419.261996  30.494 -1828.559343 -1840.652069 -1851.320977 -1698.979362
55143    gdb_55144       [O-]C(=O)C1CC2CC1[NH2+]2       3.58327    1.302500    1.221210   6.3403   71.20 -0.2467  0.0275  0.2742  1060.1785  0.151306 -439.101638 -439.094673 -439.093729 -439.133167  27.946 -1760.495325 -1772.122439 -1782.198351 -1637.146508
55144    gdb_55145        [O-]C(=O)C1CC2C[NH+]1C2       3.38103    1.427700    1.225580  10.1231   71.48 -0.1951  0.0343  0.2294  1035.4018  0.150788 -439.057642 -439.050451 -439.049507 -439.089798  28.192 -1732.887439 -1744.372736 -1754.448648 -1609.932070
55145    gdb_55146        [O-]C(=O)C1C[NH+]2CC1C2       3.49031    1.338830    1.251580  12.4995   72.08 -0.1728  0.0018  0.1746  1042.6403  0.151159 -439.039805 -439.032721 -439.031777 -439.071770  28.056 -1721.694561 -1733.247001 -1743.322913 -1598.619338
55146    gdb_55147       [O-]C(=O)C1[NH2+]C2CC1C2       3.43188    1.349890    1.214720   5.2839   70.73 -0.2455  0.0207  0.2662  1056.5173  0.151074 -439.101103 -439.094049 -439.093105 -439.132859  28.212 -1760.159607 -1771.730873 -1781.806785 -1636.953235
55147    gdb_55148               CC(=O)C1CC2CC2C1       3.00432    1.266280    1.175370   2.6439   81.41 -0.2419 -0.0112  0.2307  1173.2819  0.183273 -387.115729 -387.107045 -387.106101 -387.149470  33.165 -2054.274958 -2067.490298 -2079.345198 -1912.821880
55148    gdb_55149               CC(=O)C1CC2CC2O1       2.85098    1.409620    1.246820   1.8689   73.95 -0.2301 -0.0163  0.2137  1086.7609  0.158686 -423.034445 -423.025999 -423.025055 -423.068138  31.840 -1866.935284 -1878.522238 -1889.191146 -1738.567023
55149    gdb_55150               CC(=O)C1CC2CN2C1       3.11047    1.262330    1.182050   2.3398   78.40 -0.2297 -0.0173  0.2124  1149.5818  0.171610 -403.152849 -403.144299 -403.143355 -403.186585  32.225 -1928.963921 -1941.374167 -1952.636071 -1793.885079
55150    gdb_55151               CC(=O)C1CC2NC2C1       2.72330    1.436830    1.285340   3.6140   77.95 -0.2308  0.0046  0.2354  1087.6603  0.171962 -403.159051 -403.150773 -403.149828 -403.192206  32.198 -1932.855732 -1945.436660 -1956.697936 -1797.412307
55151    gdb_55152               CC(=O)C1CC2OC2C1       2.76062    1.455670    1.295150   3.6315   74.13 -0.2389 -0.0036  0.2353  1065.3532  0.159198 -423.043690 -423.035494 -423.034550 -423.077008  31.378 -1872.736605 -1884.480436 -1895.149344 -1744.133028
55152    gdb_55153               CC(=O)C1OC2CC2O1       3.25668    1.365220    1.261180   2.1118   67.56 -0.2293 -0.0248  0.2045  1058.3271  0.134034 -458.948753 -458.940399 -458.939455 -458.982551  30.595 -1676.829550 -1686.696501 -1696.179417 -1561.642115
55153    gdb_55154               CC(=O)N1CC2CC2C1       3.46669    1.216710    1.016190   3.8274   79.72 -0.2305  0.0352  0.2657  1217.9822  0.172173 -403.183678 -403.175135 -403.174191 -403.217250  32.205 -1948.309396 -1960.724034 -1971.985938 -1813.127642
55154    gdb_55155               CC(=O)N1CC2NC2C1       3.54561    1.221380    1.012350   4.7735   76.48 -0.2295  0.0380  0.2675  1198.8384  0.160756 -419.223832 -419.215430 -419.214486 -419.257370  31.373 -1824.902221 -1836.516158 -1847.185066 -1696.076506
55155    gdb_55156               CC(=O)N1CC2OC2C1       3.57657    1.228700    1.015890   3.8754   72.49 -0.2385  0.0322  0.2707  1176.0926  0.147885 -439.107243 -439.098931 -439.097987 -439.140731  30.618 -1764.012513 -1774.794372 -1784.870284 -1641.892986
55156    gdb_55157               NC(=N)C1OC2CC2O1       3.04195    1.468140    1.306850   3.0592   67.52 -0.2371  0.0275  0.2646  1015.4629  0.137209 -455.122798 -455.115018 -455.114074 -455.155373  30.318 -1625.169244 -1635.395758 -1644.878674 -1508.854176
55157    gdb_55158               NC(=O)C1CC2CC2C1       3.00745    1.304820    1.203550   3.4666   77.78 -0.2448  0.0289  0.2737  1125.6100  0.173135 -403.187888 -403.179426 -403.178482 -403.221317  32.750 -1950.951209 -1963.416675 -1974.678579 -1815.679721
55158    gdb_55159               NC(=O)C1CC2CC2O1       2.97242    1.414930    1.251700   2.8025   70.29 -0.2315  0.0307  0.2622  1054.5702  0.149018 -439.110148 -439.102110 -439.101165 -439.143055  31.130 -1765.835426 -1776.789223 -1786.864508 -1643.351317
55159    gdb_55160               NC(=O)C1CC2OC2C1       2.91950    1.410420    1.256890   4.3823   70.60 -0.2427  0.0340  0.2767  1057.4064  0.148644 -439.114463 -439.106188 -439.105244 -439.147838  31.265 -1768.543128 -1779.348205 -1789.424117 -1646.352693
55160    gdb_55161               NC(=O)C1OC2CC2O1       3.82410    1.237740    1.112400   4.1819   64.46 -0.2438  0.0163  0.2601  1095.6630  0.124201 -475.023460 -475.015501 -475.014557 -475.056674  29.865 -1575.104693 -1584.330331 -1593.220251 -1465.928167
55161    gdb_55162               NC(=O)N1CC2CC2C1       3.70733    1.203460    1.002600   3.8336   75.99 -0.2298  0.0589  0.2887  1196.8103  0.161912 -419.245915 -419.237719 -419.236775 -419.278913  31.604 -1838.759502 -1850.502706 -1861.171614 -1709.594932
55162    gdb_55163               NC(=O)N1CC2NC2C1       3.56789    1.248110    1.045420   4.7930   72.65 -0.2287  0.0609  0.2897  1151.8215  0.150653 -435.285904 -435.277898 -435.276954 -435.318938  30.672 -1715.248788 -1726.222038 -1736.297950 -1592.484183
55163    gdb_55164               NC(=O)N1CC2OC2C1       3.57688    1.263370    1.057110   4.3599   68.69 -0.2378  0.0574  0.2952  1124.8280  0.137839 -455.169562 -455.161678 -455.160733 -455.202504  29.869 -1654.514075 -1664.675328 -1674.157616 -1538.429302
55164    gdb_55165       [O-]C(=O)C1CC2CC2[NH2+]1       2.90778    1.429640    1.276430   5.2186   69.87 -0.2414  0.0177  0.2592  1041.8213  0.150347 -439.111818 -439.104343 -439.103399 -439.144118  29.379 -1766.883366 -1778.190451 -1788.266363 -1644.018359
55165    gdb_55166       [O-]C(=O)C1CC2[NH2+]C2C1       3.16710    1.347450    1.265320   6.9169   70.62 -0.2381  0.0368  0.2750  1049.9794  0.150613 -439.119239 -439.111913 -439.110968 -439.151160  28.853 -1771.540111 -1782.940694 -1793.015979 -1648.437278
55166    gdb_55167               CC(=O)C1CC2CCC12       3.04746    1.206480    1.156950   2.6203   82.05 -0.2358 -0.0100  0.2258  1198.8732  0.182115 -387.087533 -387.078588 -387.077644 -387.122335  33.309 -2036.581715 -2049.633274 -2061.488174 -1895.794423
55167    gdb_55168               CC(=O)C1CC2CCN12       3.04128    1.286780    1.188370   1.2580   78.43 -0.2176 -0.0215  0.1961  1147.3582  0.170569 -403.120497 -403.111764 -403.110820 -403.154754  32.405 -1908.662750 -1920.958161 -1932.220065 -1773.910840
55168    gdb_55169               CC(=O)C1CC2COC12       2.79691    1.437470    1.262490   2.8570   74.63 -0.2383 -0.0074  0.2310  1081.6112  0.158503 -423.011402 -423.002888 -423.001944 -423.045358  31.459 -1852.475594 -1864.019877 -1874.688785 -1724.272368
55169    gdb_55170               CC(=O)C1CC2OCC12       3.08982    1.236590    1.185620   3.8517   74.83 -0.2421 -0.0169  0.2252  1141.8317  0.158327 -423.008311 -422.999703 -422.998758 -423.042652  31.567 -1850.535964 -1862.021261 -1872.689541 -1722.574328
55170    gdb_55171               CC(=O)C1NC2COC12       2.95241    1.392500    1.197140   3.9274   71.62 -0.2278 -0.0056  0.2222  1090.4692  0.146669 -439.045766 -439.037314 -439.036370 -439.079628  31.129 -1725.435142 -1736.129150 -1746.205062 -1603.550304
55171    gdb_55172               CC(=O)C1OC2CCC12       2.98802    1.317340    1.269230   3.5272   74.83 -0.2371 -0.0184  0.2188  1106.6217  0.158049 -423.008369 -422.999706 -422.998762 -423.042798  31.716 -1850.572359 -1862.023143 -1872.692051 -1722.665945
55172    gdb_55173               CC(=O)C1OC2CNC12       2.89249    1.421650    1.278900   4.6979   71.39 -0.2284 -0.0059  0.2225  1064.3687  0.146693 -439.046016 -439.037542 -439.036598 -439.079891  31.087 -1725.592019 -1736.272222 -1746.348134 -1603.715339
55173    gdb_55174               CC(=O)C1OC2COC12       2.90472    1.458210    1.330980   3.3305   67.68 -0.2423 -0.0158  0.2265  1027.2965  0.134089 -458.928730 -458.920365 -458.919420 -458.962774  30.035 -1664.264937 -1674.124986 -1683.607275 -1549.231870
55174    gdb_55175               CC(=O)N1CC2CCC12       3.25143    1.262510    1.040850   3.7979   80.49 -0.2301  0.0340  0.2640  1209.1289  0.170962 -403.155161 -403.146228 -403.145284 -403.190154  32.353 -1930.414722 -1942.584631 -1953.846535 -1796.124658
55175    gdb_55176               CC(=O)N1CC2OCC12       3.36750    1.279020    1.061790   2.7708   73.27 -0.2405  0.0242  0.2647  1152.9634  0.147191 -439.075019 -439.066465 -439.065521 -439.109405  30.615 -1743.791663 -1754.421665 -1764.497577 -1622.235639
55176    gdb_55177               NC(=O)C1CC2CCC12       3.06652    1.285350    1.083430   3.3739   78.13 -0.2365  0.0326  0.2691  1174.9576  0.171796 -403.156948 -403.148160 -403.147216 -403.191287  33.043 -1931.536080 -1943.796979 -1955.058883 -1796.835626
55177    gdb_55178               NC(=O)C1CC2CCN12       3.22494    1.326180    1.093730   4.1434   74.93 -0.2088  0.0244  0.2332  1140.2497  0.160203 -419.189297 -419.180746 -419.179802 -419.223253  32.139 -1803.231198 -1814.751635 -1825.420543 -1674.667781
55178    gdb_55179               NC(=O)C1CC2COC12       3.31425    1.321720    1.102040   3.8429   71.45 -0.2321  0.0328  0.2649  1111.6118  0.149058 -439.083664 -439.075622 -439.074678 -439.117525  30.445 -1749.216478 -1760.167765 -1770.243677 -1627.331012
55179    gdb_55180               NC(=O)C1CC2OCC12       3.29412    1.226980    1.172210   4.9348   71.45 -0.2363  0.0210  0.2574  1115.1515  0.148171 -439.079988 -439.071484 -439.070540 -439.114158  31.224 -1746.909755 -1757.571133 -1767.647045 -1625.218190
55180    gdb_55181               NC(=O)C1NC2COC12       3.39539    1.343160    1.120320   3.8447   68.10 -0.2290  0.0235  0.2525  1083.2375  0.137597 -455.120833 -455.112989 -455.112045 -455.153812  29.905 -1623.936189 -1634.122542 -1643.605458 -1507.874634
55181    gdb_55182               NC(=O)C1OC2CCC12       3.13522    1.338400    1.252720   3.8603   71.64 -0.2389  0.0120  0.2509  1074.8671  0.148163 -439.079322 -439.071024 -439.070080 -439.112853  31.207 -1746.491834 -1757.282479 -1767.358391 -1624.399290
55182    gdb_55183               NC(=O)C1OC2CNC12       3.47777    1.304060    1.148260   5.5402   68.58 -0.2319  0.0124  0.2444  1082.7181  0.137584 -455.120055 -455.112285 -455.111340 -455.153067  29.729 -1623.447987 -1633.680776 -1643.163064 -1507.407140
55183    gdb_55184               NC(=O)C1OC2COC12       3.38555    1.381840    1.162710   4.2615   64.57 -0.2420  0.0049  0.2469  1046.3650  0.124917 -475.000596 -474.992853 -474.991908 -475.033937  28.910 -1560.757328 -1570.118507 -1579.007799 -1451.660495
55184    gdb_55185               NC(=O)N1CC2CCC12       3.20396    1.342230    1.102680   3.5527   76.08 -0.2291  0.0550  0.2840  1137.2367  0.161142 -419.217574 -419.209293 -419.208348 -419.250873  31.543 -1820.975270 -1832.665135 -1843.333415 -1691.999580
55185    gdb_55186               NC(=O)N1CC2OCC12       3.33794    1.355940    1.119600   3.2540   69.01 -0.2395  0.0474  0.2869  1085.6693  0.137303 -455.137819 -455.129868 -455.128924 -455.170705  29.869 -1634.595057 -1644.714267 -1654.197183 -1518.475144
55186    gdb_55187        [O-]C(=O)C1CC2CC[NH+]12       2.89673    1.467280    1.200330  10.4429   71.85 -0.1940  0.0029  0.1969  1061.1347  0.149513 -439.045616 -439.037851 -439.036906 -439.078968  29.360 -1725.341016 -1736.466123 -1746.541407 -1603.136148
55187    gdb_55188       [O-]C(=O)C1CC2C[NH2+]C12       3.38813    1.314570    1.118030   6.5417   71.25 -0.2401  0.0251  0.2652  1102.2536  0.150090 -439.085399 -439.077960 -439.077015 -439.117723  28.871 -1750.305206 -1761.634881 -1771.710166 -1627.455259
55188    gdb_55189       [O-]C(=O)C1CC2[NH2+]CC12       2.94759    1.454520    1.311940   6.2020   71.08 -0.2423  0.0219  0.2642  1024.2973  0.150214 -439.081013 -439.073725 -439.072781 -439.112812  28.887 -1747.552952 -1758.977380 -1769.053293 -1624.373562
55189    gdb_55190        [O-]C(=O)C1C[NH+]2CCC12       2.68787    1.591810    1.441300  11.0637   70.82 -0.1804 -0.0031  0.1773   979.1526  0.149928 -439.035457 -439.027946 -439.027002 -439.067800  29.103 -1718.966152 -1730.250646 -1740.326558 -1596.128127
55190    gdb_55191       [O-]C(=O)C1[NH2+]C2CCC12       3.13688    1.291390    1.237210   5.1361   70.80 -0.2480  0.0148  0.2628  1080.6015  0.149631 -439.084166 -439.076532 -439.075588 -439.116846  29.437 -1749.531488 -1760.738798 -1770.814710 -1626.904934
55191    gdb_55192       [O-]C(=O)C1NC2C[NH2+]C12       3.48713    1.332930    1.138570   6.7698   68.00 -0.2340  0.0155  0.2495  1073.9229  0.138404 -455.123030 -455.115680 -455.114736 -455.155200  28.500 -1625.314826 -1635.811169 -1645.294085 -1508.745617
55192    gdb_55193       [O-]C(=O)C1OC2C[NH2+]C12       3.45985    1.378080    1.174370   7.1371   64.45 -0.2489 -0.0012  0.2477  1039.2320  0.125709 -475.002573 -474.995339 -474.994395 -475.034811  27.451 -1561.997913 -1571.678494 -1580.568414 -1452.208938
55193    gdb_55194              CC(=O)C1CC=C(C)C1       3.65063    0.975160    0.847690   2.4212   85.47 -0.2296 -0.0069  0.2227  1438.9776  0.181205 -387.137318 -387.127597 -387.126653 -387.172850  35.284 -2067.822250 -2080.386863 -2092.241763 -1927.493040
55194    gdb_55195              CC(=O)C1CN=C(C)O1       3.50063    1.145730    0.990760   2.6867   73.62 -0.2401 -0.0203  0.2198  1249.7497  0.145962 -439.130405 -439.121105 -439.120161 -439.165436  32.654 -1778.546876 -1788.708757 -1798.784669 -1657.395596
55195    gdb_55196              CC1=CCN(C1)C(=O)C       3.73696    1.047960    0.835350   3.7714   83.05 -0.2271  0.0166  0.2437  1397.8814  0.170264 -403.203659 -403.194206 -403.193262 -403.238177  34.279 -1960.847653 -1972.691258 -1983.953162 -1826.259523
55196    gdb_55197              CC1=CCC(C1)C(N)=O       3.76746    0.955330    0.868350   3.2349   82.02 -0.2264  0.0313  0.2577  1402.3783  0.170969 -403.209177 -403.199540 -403.198596 -403.244834  34.959 -1964.310248 -1976.038391 -1987.300295 -1830.436850
55197    gdb_55198              CC1=CCN(C1)C(=O)N       3.82757    1.056810    0.844070   3.6938   79.19 -0.2248  0.0184  0.2432  1358.9621  0.160034 -419.265965 -419.256855 -419.255911 -419.300047  33.655 -1851.341058 -1862.510718 -1873.179626 -1722.856707
55198    gdb_55199       CC1=[NH+]CC(N1)C([O-])=O       3.18773    1.232700    0.991870   5.7983   70.11 -0.2321  0.0070  0.2391  1193.1204  0.137047 -455.207692 -455.199156 -455.198212 -455.241515  30.980 -1678.440993 -1688.193110 -1697.676026 -1562.909056
55199    gdb_55200              CC1=NCC(O1)C(N)=O       3.29734    1.216220    0.981370   3.6901   69.33 -0.2427  0.0192  0.2620  1202.1122  0.136175 -455.207070 -455.198161 -455.197217 -455.241518  32.081 -1678.050682 -1687.568739 -1697.051655 -1562.910938
55200    gdb_55201              NC(=O)C1CN=C(N)O1       3.36725    1.228080    0.992600   4.4984   65.73 -0.2308  0.0255  0.2563  1162.1314  0.125733 -471.262041 -471.253397 -471.252452 -471.296147  31.725 -1563.941308 -1572.736474 -1581.625767 -1454.964330
55201    gdb_55202       NC1=[NH+]CC(C1)C([O-])=O       2.80311    1.720450    1.411760   2.7157   66.96 -0.2450  0.0194  0.2644   950.2952  0.139172 -455.188692 -455.181452 -455.180508 -455.219969  29.365 -1666.518322 -1677.083691 -1686.566607 -1549.388747
55202    gdb_55203       NC1=[NH+]CC(N1)C([O-])=O       3.28506    1.235970    0.995920   6.0611   66.47 -0.2277  0.0257  0.2534  1157.1143  0.127034 -471.264222 -471.256189 -471.255245 -471.297313  30.157 -1565.309905 -1574.488479 -1583.378399 -1455.696006
55203    gdb_55204       NC1=[NH+]CC(O1)C([O-])=O       2.93015    1.775710    1.447210   2.7472   59.56 -0.2542  0.0054  0.2595   903.9027  0.114741 -491.115193 -491.108086 -491.107142 -491.146528  28.047 -1484.063805 -1492.934900 -1501.231824 -1380.085564
55204    gdb_55205               CC(=N)N1CC=CC1=O       2.76851    1.583070    1.019820   4.2305   77.07 -0.2516 -0.0504  0.2012  1125.1349  0.137065 -418.064708 -418.056584 -418.055640 -418.097665  30.470 -1725.393099 -1735.404377 -1744.887293 -1609.573763
55205    gdb_55206               CC(=O)C1CC=CC1=O       2.53732    1.537290    1.086000   2.7836   75.62 -0.2475 -0.0561  0.1913  1116.2490  0.135123 -421.888915 -421.880489 -421.879545 -421.922556  30.914 -1775.956519 -1785.778917 -1795.261833 -1660.926589
55206    gdb_55207               CC(=O)N1CC=CC1=N       2.74058    1.596200    1.021250   3.7281   78.12 -0.2432 -0.0416  0.2016  1123.6348  0.136854 -418.067901 -418.059698 -418.058754 -418.100876  30.635 -1727.396735 -1737.358440 -1746.841356 -1611.588694
55207    gdb_55208               CC(=O)N1CC=CC1=O       2.77453    1.600100    1.027590   2.9619   72.56 -0.2586 -0.0533  0.2052  1102.1748  0.124475 -437.971029 -437.962905 -437.961960 -438.004019  29.762 -1678.879622 -1688.002348 -1696.891640 -1569.818558
55208    gdb_55209       NC(=[NH2+])[C-]1NC=CC1=O       2.76620    1.562660    1.006410   5.7402   80.56 -0.1797 -0.0216  0.1581  1115.8516  0.126549 -434.117539 -434.109482 -434.108538 -434.149737  31.688 -1609.940855 -1619.104997 -1627.994917 -1500.022614
55209    gdb_55210             C1C=CC(=O)N1C(=N)N       2.84339    1.604550    1.035050   3.8160   73.11 -0.2247 -0.0508  0.1740  1089.4235  0.126430 -434.128615 -434.120770 -434.119826 -434.161099  30.131 -1616.891145 -1626.188318 -1635.078238 -1507.152371
55210    gdb_55211               NC(=O)C1CC=CC1=O       2.58137    1.592560    1.060890   2.0998   71.60 -0.2484 -0.0588  0.1896  1088.5426  0.125565 -437.963877 -437.956038 -437.955094 -437.996710  29.735 -1674.391677 -1683.693243 -1692.583163 -1565.232094
55211    gdb_55212               NC(=O)C1NC=CC1=O       2.56458    1.701970    1.102180   1.4288   68.63 -0.2314 -0.0439  0.1875  1038.9873  0.114516 -454.020049 -454.012419 -454.011475 -454.052397  29.114 -1561.035942 -1569.579477 -1577.876401 -1457.949391
55212    gdb_55213               NC(=O)N1CC=CC1=N       2.82134    1.626100    1.038150   3.5488   74.07 -0.2409 -0.0393  0.2016  1084.3974  0.126390 -434.141174 -434.133237 -434.132293 -434.173905  30.005 -1624.772031 -1634.011473 -1642.901393 -1515.188251
55213    gdb_55214             C1C=CC(=O)N1C(=O)N       2.85858    1.625820    1.043050   2.3786   68.58 -0.2638 -0.0499  0.2139  1064.7444  0.114167 -454.043114 -454.035291 -454.034346 -454.075805  29.092 -1575.509437 -1583.931862 -1592.228159 -1472.638121
55214    gdb_55215              CC(=O)C1CC(=O)CN1       3.55814    1.022460    0.887680   2.4351   73.13 -0.2260 -0.0270  0.1990  1316.7228  0.146595 -439.125202 -439.116193 -439.115249 -439.159908  32.380 -1775.281947 -1785.626433 -1795.702345 -1653.926726
55215    gdb_55216              CC(=O)C1CC(=O)CO1       2.99986    1.213180    1.020270   2.7493   68.07 -0.2473 -0.0375  0.2098  1184.5854  0.133549 -459.001972 -458.993081 -458.992137 -459.036994  31.591 -1710.224951 -1719.754930 -1729.237846 -1595.805588
55216    gdb_55217              CC(=O)C1CCC(=N)O1       2.92492    1.277450    1.021420   1.4570   72.91 -0.2485 -0.0292  0.2193  1187.5872  0.147052 -439.131348 -439.122546 -439.121602 -439.166071  31.932 -1779.138617 -1789.612997 -1799.688909 -1657.794064
55217    gdb_55218              CC(=O)C1CCC(=O)C1       3.69164    0.967440    0.858810   4.0311   76.33 -0.2397 -0.0240  0.2157  1370.2416  0.157874 -423.086987 -423.077857 -423.076912 -423.122012  33.101 -1899.905862 -1911.063599 -1921.731880 -1772.373443
55218    gdb_55219              CC(=O)C1CCC(=O)N1       3.49707    1.088540    0.880400   5.2211   73.06 -0.2431 -0.0291  0.2140  1301.8088  0.147317 -439.157278 -439.148286 -439.147341 -439.191902  32.373 -1795.409926 -1805.765079 -1815.840364 -1674.003249
55219    gdb_55220              CC(=O)C1CCC(=O)O1       2.92361    1.276030    1.015220   1.8847   68.06 -0.2579 -0.0333  0.2246  1172.8035  0.134853 -459.033744 -459.025054 -459.024110 -459.068474  30.999 -1730.162167 -1739.818276 -1749.301192 -1615.559571
55220    gdb_55221              CC(=O)C1CNC(=O)C1       3.89651    0.981680    0.868120   4.8799   72.79 -0.2417 -0.0260  0.2157  1335.8772  0.147566 -439.155207 -439.146195 -439.145251 -439.190337  32.223 -1794.110354 -1804.452958 -1814.528870 -1673.021198
55221    gdb_55222              CC(=O)C1CNC(=O)N1       3.19764    1.224280    1.017760   5.8068   68.59 -0.2483 -0.0306  0.2178  1178.8348  0.136790 -455.213010 -455.204408 -455.203464 -455.246927  31.311 -1681.778086 -1691.488788 -1700.971704 -1566.305135
55222    gdb_55223              CC(=O)C1CNC(=O)O1       3.06714    1.287840    1.030310   2.4620   64.77 -0.2589 -0.0331  0.2258  1140.8041  0.124064 -475.093095 -475.084590 -475.083646 -475.127374  30.280 -1618.801283 -1627.684300 -1636.574220 -1510.293054
55223    gdb_55224              CC(=O)C1COC(=N)C1       3.84961    0.972310    0.894030   3.3810   74.22 -0.2561 -0.0306  0.2255  1334.5520  0.147422 -439.129159 -439.120269 -439.119325 -439.164634  31.820 -1777.765000 -1788.184159 -1798.260071 -1656.892334
55224    gdb_55225              CC(=O)C1COC(=N)N1       3.20054    1.233300    1.025890   5.2241   70.09 -0.2345 -0.0344  0.2000  1179.5034  0.136091 -455.182806 -455.174114 -455.173170 -455.217133  31.248 -1662.824804 -1672.479030 -1681.961946 -1547.609131
55225    gdb_55226              CC(=O)C1COC(=N)O1       3.04933    1.309080    1.049700   1.8552   66.04 -0.2553 -0.0377  0.2177  1133.9981  0.123418 -475.060225 -475.051725 -475.050781 -475.094667  30.099 -1598.175062 -1607.061217 -1615.951137 -1489.769117
55226    gdb_55227              CC(=O)C1COC(=O)C1       3.86001    0.972350    0.893830   4.6102   69.10 -0.2609 -0.0352  0.2257  1311.2373  0.135290 -459.031301 -459.022580 -459.021636 -459.066481  30.852 -1728.629163 -1738.265818 -1747.748734 -1614.308946
55227    gdb_55228              CC(=O)C1COC(=O)N1       3.26720    1.221350    1.014170   6.0587   64.95 -0.2616 -0.0401  0.2215  1165.5183  0.124182 -475.090375 -475.081864 -475.080920 -475.124627  30.098 -1617.094458 -1625.973710 -1634.863630 -1508.569287
55228    gdb_55229              CC(=O)C1COC(=O)O1       3.14450    1.275300    1.020110   3.2579   61.29 -0.2704 -0.0440  0.2264  1133.0895  0.111470 -494.967816 -494.959465 -494.958521 -495.002331  28.961 -1552.458521 -1560.549622 -1568.846546 -1450.835949
55229    gdb_55230              CC(=O)C1OCC(=N)O1       3.52713    1.096420    1.030420   1.1775   66.90 -0.2594 -0.0408  0.2187  1191.3344  0.122778 -475.048729 -475.040004 -475.039060 -475.083576  30.517 -1590.961218 -1599.706184 -1608.596104 -1482.809415
55230    gdb_55231              CC(=O)C1OCC(=O)O1       3.55429    1.103240    1.029980   2.1613   62.05 -0.2647 -0.0450  0.2197  1167.3567  0.110499 -494.949474 -494.940878 -494.939934 -494.984299  29.591 -1540.948751 -1548.886112 -1557.183036 -1439.520706
55231    gdb_55232              CC(=O)N1CCC(=O)C1       3.56365    1.086790    0.857670   1.0396   73.65 -0.2442 -0.0351  0.2091  1307.0898  0.146835 -439.148725 -439.139714 -439.138770 -439.183342  32.123 -1790.042841 -1800.386072 -1810.461984 -1668.631772
55232    gdb_55233              NC(=N)C1OCC(=N)O1       3.01931    1.337960    1.088220   1.6113   66.65 -0.2494  0.0050  0.2543  1108.7975  0.125877 -471.220236 -471.212125 -471.211181 -471.253534  30.292 -1537.708294 -1546.837923 -1555.727843 -1428.224289
55233    gdb_55234              NC(=N)C1OCC(=O)O1       3.45887    1.241010    1.091280   2.3686   62.95 -0.2597 -0.0083  0.2514  1098.6252  0.113097 -491.117514 -491.109359 -491.108414 -491.151306  29.531 -1485.520253 -1493.733719 -1502.030015 -1383.083802
55234    gdb_55235              NC(=O)C1CC(=O)CN1       2.91523    1.223840    1.066870   4.1185   67.93 -0.2346 -0.0210  0.2136  1154.8568  0.136505 -455.196675 -455.187950 -455.187006 -455.230949  31.950 -1671.527726 -1681.161244 -1690.644160 -1556.278796
55235    gdb_55236              NC(=O)C1CC(=O)CO1       2.98837    1.245890    1.051770   3.4979   64.35 -0.2482 -0.0320  0.2162  1136.4213  0.123998 -475.077426 -475.069036 -475.068092 -475.111282  30.814 -1608.968844 -1617.924025 -1626.813945 -1500.195179
55236    gdb_55237              NC(=O)C1CCC(=N)O1       3.12050    1.273570    1.042570   1.4008   69.27 -0.2489  0.0141  0.2630  1147.1327  0.137346 -455.206378 -455.197974 -455.197030 -455.240197  31.266 -1677.616446 -1687.451395 -1696.934311 -1562.081999
55237    gdb_55238              NC(=O)C1CCC(=O)C1       3.74417    0.958180    0.887980   4.9081   72.83 -0.2375 -0.0145  0.2230  1326.3719  0.147682 -439.159501 -439.150495 -439.149550 -439.194408  32.734 -1796.804878 -1807.151246 -1817.226531 -1675.575787
55238    gdb_55239              NC(=O)C1CCC(=O)N1       3.51250    1.111930    0.890610   6.3547   69.26 -0.2405  0.0139  0.2544  1258.2957  0.137040 -455.228790 -455.219921 -455.218977 -455.263272  32.071 -1691.680178 -1701.223335 -1710.706251 -1576.561769
55239    gdb_55240              NC(=O)C1CCC(=O)O1       3.09473    1.284740    1.043260   0.6347   64.34 -0.2570  0.0004  0.2574  1126.0755  0.125180 -475.109154 -475.100907 -475.099963 -475.142894  30.280 -1628.878450 -1637.923364 -1646.813284 -1520.031993
55240    gdb_55241              NC(=O)C1CNC(=O)C1       3.86984    0.972560    0.902590   4.8308   69.45 -0.2380  0.0167  0.2547  1291.3177  0.137539 -455.228340 -455.219494 -455.218550 -455.263297  31.833 -1691.397799 -1700.955388 -1710.438304 -1576.577457
55241    gdb_55242              NC(=O)C1CNC(=O)N1       3.25148    1.246250    1.031980   6.9981   64.95 -0.2476  0.0114  0.2589  1137.4435  0.126425 -471.284681 -471.276166 -471.275222 -471.318508  31.082 -1578.148112 -1587.024227 -1595.914147 -1468.996059
55242    gdb_55243              NC(=O)C1CNC(=O)O1       3.22026    1.298490    1.052850   1.2212   61.10 -0.2581  0.0134  0.2715  1099.1774  0.114419 -491.168666 -491.160593 -491.159648 -491.201999  29.566 -1517.618594 -1525.883515 -1534.179811 -1414.894116
55243    gdb_55244              NC(=O)C1COC(=N)C1       4.04861    0.964230    0.914040   4.8248   70.73 -0.2563  0.0097  0.2660  1292.4338  0.137333 -455.202099 -455.193436 -455.192492 -455.236446  31.414 -1674.931335 -1684.603759 -1694.086675 -1559.728213
55244    gdb_55245              NC(=O)C1COC(=N)N1       3.26772    1.254090    1.041080   6.4410   66.38 -0.2328  0.0068  0.2396  1137.4753  0.125836 -471.254502 -471.245979 -471.245035 -471.288573  30.934 -1559.210518 -1568.081613 -1576.971533 -1450.211577
55245    gdb_55246              NC(=O)C1COC(=N)O1       3.20558    1.321370    1.074880   0.7192   62.36 -0.2559  0.0086  0.2645  1091.2991  0.113845 -491.135879 -491.127847 -491.126902 -491.169337  29.318 -1497.044456 -1505.335105 -1513.631402 -1394.398417
55246    gdb_55247              NC(=O)C1COC(=O)C1       4.08163    0.963200    0.914470   6.0333   65.52 -0.2628  0.0024  0.2652  1268.6375  0.125174 -475.104363 -475.095868 -475.094923 -475.138679  30.441 -1625.872054 -1634.761346 -1643.650639 -1517.387043
55247    gdb_55248              NC(=O)C1COC(=O)N1       3.33394    1.242820    1.030430   7.2938   61.27 -0.2638  0.0018  0.2656  1122.5969  0.113901 -491.162263 -491.153904 -491.152960 -491.196311  29.798 -1513.600654 -1521.686107 -1529.983031 -1411.324844
55248    gdb_55249              NC(=O)C1COC(=O)O1       3.28789    1.296340    1.052670   2.4671   57.60 -0.2694  0.0019  0.2713  1084.3491  0.101897 -511.043128 -511.035259 -511.034315 -511.076536  28.202 -1451.113307 -1458.617688 -1466.321616 -1355.173456
55249    gdb_55250              NC(=O)C1OCC(=N)O1       3.32976    1.286470    1.075710   2.7654   62.49 -0.2519  0.0033  0.2552  1095.3798  0.112967 -491.119369 -491.111113 -491.110169 -491.153657  29.777 -1486.684283 -1494.834370 -1503.131294 -1384.559075
55250    gdb_55251              NC(=O)C1OCC(=O)O1       3.30795    1.298000    1.072660   1.3424   57.82 -0.2577 -0.0139  0.2438  1075.7248  0.100754 -511.020935 -511.012837 -511.011893 -511.055170  28.780 -1437.187000 -1444.547681 -1452.251609 -1341.766099
55251    gdb_55252              C1CN(CC1=O)C(=O)N       3.64538    1.101730    0.877260   1.6500   69.91 -0.2423 -0.0321  0.2101  1262.2098  0.136802 -455.211405 -455.202826 -455.201881 -455.245464  31.392 -1680.770934 -1690.496068 -1699.978357 -1565.387089
55252    gdb_55253      [O-]C(=O)C1CCC(=[NH2+])N1       3.38637    1.146530    0.902150   6.6255   70.69 -0.2373  0.0116  0.2489  1247.6914  0.137790 -455.213032 -455.204687 -455.203742 -455.246626  31.156 -1681.791891 -1691.663863 -1701.146151 -1566.116254
55253    gdb_55254      [O-]C(=O)C1CNC(=[NH2+])C1       2.80311    1.720450    1.411760   2.7158   66.96 -0.2450  0.0194  0.2644   950.2952  0.139172 -455.188692 -455.181452 -455.180508 -455.219969  29.365 -1666.518322 -1677.083691 -1686.566607 -1549.388747
55254    gdb_55255      [O-]C(=O)C1CNC(=[NH2+])N1       3.28595    1.235700    0.995640   6.0632   66.47 -0.2277  0.0257  0.2534  1157.2843  0.127035 -471.264221 -471.256188 -471.255244 -471.297312  30.154 -1565.309278 -1574.487852 -1583.377772 -1455.695378
55255    gdb_55256      [O-]C(=O)C1CNC(=[NH2+])O1       2.93015    1.775710    1.447210   2.7472   59.56 -0.2542  0.0054  0.2595   903.9034  0.114741 -491.115193 -491.108086 -491.107142 -491.146528  28.047 -1484.063805 -1492.934900 -1501.231824 -1380.085564
55256    gdb_55257      [O-]C(=O)C1COC(=[NH2+])N1       3.42861    1.214210    0.980520   4.9621   62.53 -0.2390  0.0175  0.2566  1151.0972  0.114246 -491.145162 -491.137116 -491.136171 -491.178652  29.339 -1502.869622 -1511.151486 -1519.447783 -1400.243663
55257    gdb_55258              CC(=O)C1CCC(C)=C1       2.87695    1.113250    0.965250   2.3808   85.99 -0.2209 -0.0102  0.2108  1342.2458  0.181275 -387.137420 -387.127704 -387.126760 -387.172789  35.309 -2067.886256 -2080.454006 -2092.308906 -1927.454762
55258    gdb_55259              CC(=O)C1COC(C)=N1       3.17314    1.156690    0.952170   1.8468   74.05 -0.2369 -0.0176  0.2193  1270.2624  0.146230 -439.134136 -439.124833 -439.123888 -439.169595  32.576 -1780.888112 -1791.048110 -1801.123395 -1660.005406
55259    gdb_55260              CC(=O)C1COC(N)=N1       3.23804    1.169250    0.963620   1.9769   70.33 -0.2212 -0.0118  0.2094  1228.2665  0.135822 -455.190445 -455.181437 -455.180492 -455.225624  32.196 -1667.618345 -1677.074278 -1686.556567 -1552.937310
55260    gdb_55261              CC(=O)C1OCC(C)=C1       3.14962    1.099660    0.983070   3.2569   79.31 -0.2207 -0.0158  0.2049  1301.4302  0.156884 -423.053186 -423.043669 -423.042724 -423.088235  33.873 -1878.695430 -1889.610322 -1900.278602 -1751.178071
55261    gdb_55262              CC1=CN(CC1)C(=O)C       3.49535    1.062820    0.831750   3.5290   87.64 -0.1981  0.0069  0.2050  1403.5404  0.170458 -403.207038 -403.197447 -403.196503 -403.242043  34.465 -1962.968006 -1974.725015 -1985.986919 -1828.685473
55262    gdb_55263              CC1=CC(CC1)C(N)=O       3.25327    1.013040    0.894440   3.3233   82.71 -0.2255  0.0189  0.2444  1380.3100  0.170833 -403.209266 -403.199548 -403.198604 -403.244779  35.063 -1964.366096 -1976.043411 -1987.305315 -1830.402337
55263    gdb_55264      CC1=CC([NH2+]C1)C([O-])=O       3.28282    1.088030    0.932930   5.5910   74.72 -0.2321  0.0029  0.2350  1287.3139  0.148542 -439.133613 -439.125076 -439.124132 -439.167346  31.491 -1780.559925 -1791.200595 -1801.276507 -1658.594138
55264    gdb_55265              CC1=CC(OC1)C(N)=O       3.28541    1.107180    0.941010   3.4177   75.05 -0.2235  0.0115  0.2351  1282.6347  0.147160 -439.131930 -439.122824 -439.121880 -439.166304  33.187 -1779.503827 -1789.787445 -1799.863357 -1657.940274
55265    gdb_55266              CC1=CN(CC1)C(=O)N       3.64954    1.059590    0.837730   3.4627   83.20 -0.1953  0.0162  0.2114  1371.4400  0.160286 -419.267891 -419.258693 -419.257748 -419.302179  33.804 -1852.549640 -1863.664079 -1874.332360 -1724.194557
55266    gdb_55267       CC1=[NH+]C(CN1)C([O-])=O       2.96929    1.331950    1.062140  10.2569   72.63 -0.1962 -0.0456  0.1506  1140.2756  0.135537 -455.182818 -455.174012 -455.173068 -455.217342  31.229 -1662.832334 -1672.415024 -1681.897940 -1547.740281
55267    gdb_55268              CC1=NC(CO1)C(N)=O       3.33609    1.179420    0.952580   2.7301   70.21 -0.2364  0.0161  0.2525  1227.9795  0.136563 -455.209122 -455.200290 -455.199346 -455.243469  31.783 -1679.338331 -1688.904705 -1698.387621 -1564.135208
55268    gdb_55269              NC(=O)C1COC(N)=N1       3.41459    1.191810    0.962330   3.6312   66.40 -0.2220  0.0344  0.2564  1186.3150  0.126141 -471.265621 -471.257086 -471.256142 -471.299545  31.447 -1566.187790 -1575.051355 -1583.941275 -1457.096606
55269    gdb_55270       NC1=[NH+]C(CC1)C([O-])=O       3.38657    1.146500    0.902120   6.6279   70.69 -0.2372  0.0116  0.2489  1247.7107  0.137788 -455.213034 -455.204687 -455.203743 -455.246628  31.159 -1681.793146 -1691.663863 -1701.146779 -1566.117509
55270    gdb_55271       NC1=[NH+]C(CN1)C([O-])=O       3.50599    1.166890    0.927890   6.4243   66.56 -0.2245  0.0265  0.2509  1203.9310  0.126475 -471.262788 -471.254459 -471.253514 -471.296377  30.735 -1564.410057 -1573.402889 -1582.292181 -1455.108657
55271    gdb_55272               CC(=O)C1CCC1(C)C       2.25965    1.321740    1.132640   2.5916   85.97 -0.2375 -0.0111  0.2264  1252.7740  0.203243 -388.315097 -388.304760 -388.303816 -388.350377  38.538 -2179.037553 -2192.992725 -2206.033617 -2025.179248
55272    gdb_55273               CC(=O)C1CCC1(C)O       2.28243    1.364520    1.148160   2.3871   79.04 -0.2362 -0.0100  0.2262  1196.6156  0.179454 -424.245072 -424.234957 -424.234013 -424.280093  37.485 -1998.763002 -2011.079749 -2022.934649 -1857.857111
55273    gdb_55274               CC(=O)C1COC1(C)C       2.41147    1.295370    1.143620   3.1923   78.68 -0.2461 -0.0222  0.2239  1213.8928  0.179289 -424.240428 -424.230286 -424.229342 -424.275866  36.944 -1995.848850 -2008.148654 -2020.003554 -1855.204631
55274    gdb_55275               CC(=O)C1NCC1(C)O       2.42489    1.365540    1.104070   1.7933   75.43 -0.2285 -0.0141  0.2144  1187.7125  0.168247 -440.283854 -440.273902 -440.272958 -440.318932  36.589 -1874.494885 -1886.024735 -1897.286639 -1740.002136
55275    gdb_55276               CC(=O)C1OCC1(C)C       2.35905    1.345080    1.161120   3.6068   78.58 -0.2344 -0.0194  0.2151  1202.6266  0.179073 -424.231923 -424.221654 -424.220710 -424.267725  36.922 -1990.511886 -2002.731997 -2014.586897 -1850.096080
55276    gdb_55277               CC(=O)C1OCC1(C)O       2.46294    1.373480    1.110590   1.3045   71.67 -0.2397 -0.0205  0.2191  1166.8581  0.155397 -460.163784 -460.153870 -460.152926 -460.198990  35.802 -1811.420818 -1822.085961 -1832.754869 -1683.745954
55277    gdb_55278               CC(=O)N1CCC1(C)C       2.36349    1.404840    1.110260   3.5976   83.56 -0.2306  0.0362  0.2668  1227.2397  0.191955 -404.385648 -404.375186 -404.374242 -404.421538  37.711 -2074.704769 -2087.692323 -2100.140219 -1927.606619
55278    gdb_55279               CC1(C)CCC1C(N)=O       2.31605    1.327760    1.151590   3.3279   82.28 -0.2409  0.0269  0.2678  1216.3252  0.192937 -404.387286 -404.377052 -404.376107 -404.422429  38.225 -2075.732629 -2088.863254 -2101.310523 -1928.165730
55279    gdb_55280               CC1(CCN1C(=O)N)C       2.40606    1.429200    1.127670   3.5462   79.75 -0.2296  0.0588  0.2884  1186.3771  0.181925 -420.447839 -420.437946 -420.437002 -420.482364  37.023 -1965.126010 -1977.581436 -1989.436336 -1823.548684
55280    gdb_55281       CC1(C)C[NH2+]C1C([O-])=O       2.39646    1.390530    1.160690   4.9841   74.47 -0.2467  0.0155  0.2622  1157.4358  0.170693 -440.312157 -440.302945 -440.302001 -440.346139  34.572 -1892.255272 -1904.249479 -1915.511383 -1757.074773
55281    gdb_55282               CC1(C)COC1C(N)=O       2.42124    1.402630    1.148780   2.6289   74.67 -0.2351  0.0276  0.2626  1162.7147  0.169533 -440.311938 -440.302149 -440.301205 -440.346823  36.158 -1892.117848 -1903.749982 -1915.011886 -1757.503989
55282    gdb_55283       CC1(C)[NH2+]CC1C([O-])=O       2.57107    1.316510    1.223770   5.4266   74.82 -0.2554  0.0171  0.2725  1142.0865  0.171009 -440.308183 -440.299219 -440.298275 -440.341425  34.487 -1889.761551 -1901.911381 -1913.173285 -1754.116696
55283    gdb_55284               CC1(C)OCC1C(N)=O       2.47850    1.297490    1.164020   4.3488   75.12 -0.2423  0.0169  0.2593  1177.4551  0.168999 -440.312878 -440.302823 -440.301879 -440.348144  36.634 -1892.707706 -1904.172923 -1915.434827 -1758.332929
55284    gdb_55285       CC1([NH3+])CCC1C([O-])=O       2.32071    1.453010    1.147580   5.4722   74.90 -0.2497  0.0205  0.2702  1146.8602  0.171115 -440.314476 -440.305351 -440.304407 -440.348051  35.118 -1893.710465 -1905.759266 -1917.021170 -1758.274570
55285    gdb_55286       CC1(N)C[NH2+]C1C([O-])=O       2.42610    1.404140    1.165810   4.4229   71.00 -0.2465  0.0146  0.2611  1129.3516  0.159827 -456.357482 -456.348365 -456.347421 -456.391500  34.092 -1772.092946 -1783.257586 -1793.926494 -1643.312412
55286    gdb_55287       CC1([NH3+])COC1C([O-])=O       2.37603    1.464580    1.171330   6.0952   68.05 -0.2543  0.0096  0.2639  1104.9850  0.146638 -476.227302 -476.218235 -476.217291 -476.261129  33.803 -1702.674763 -1712.982226 -1723.058138 -1580.511938
55287    gdb_55288               CC1(O)CCC1C(N)=O       2.33744    1.400100    1.148570   3.3576   75.10 -0.2390  0.0309  0.2700  1159.1581  0.169662 -440.317514 -440.307784 -440.306839 -440.352018  36.797 -1895.616838 -1907.285995 -1918.547272 -1760.763899
55288    gdb_55289       CC1(O)C[NH2+]C1C([O-])=O       2.46705    1.391290    1.157310   3.7571   67.68 -0.2505  0.0121  0.2626  1114.1423  0.147059 -476.240710 -476.231800 -476.230856 -476.274409  33.391 -1711.088404 -1721.494385 -1731.570297 -1588.845258
55289    gdb_55290               CC1(O)COC1C(N)=O       2.48204    1.406420    1.144920   2.2575   67.84 -0.2404  0.0246  0.2650  1119.6476  0.145862 -476.239796 -476.230328 -476.229384 -476.274088  35.031 -1710.514860 -1720.570692 -1730.646604 -1588.643828
55290    gdb_55291               CC(=O)C1CCC11CC1       2.53735    1.398500    1.009940   2.6410   83.27 -0.2365 -0.0102  0.2263  1242.4423  0.180997 -387.087570 -387.078220 -387.077275 -387.122539  34.847 -2036.604932 -2049.402351 -2061.256623 -1895.922435
55291    gdb_55292               CC(=O)C1CCC11CN1       2.51672    1.435950    1.022480   3.0651   79.48 -0.2336 -0.0182  0.2154  1208.6196  0.169976 -403.130911 -403.121781 -403.120837 -403.165626  33.853 -1915.197629 -1927.243919 -1938.505823 -1780.733118
55292    gdb_55293               CC(=O)C1CCC11CO1       2.36157    1.472230    1.104150   1.0288   76.04 -0.2433 -0.0158  0.2276  1157.9945  0.157260 -423.016111 -423.007118 -423.006174 -423.050380  33.096 -1855.430534 -1866.674240 -1877.343148 -1727.423718
55293    gdb_55294               CC(=O)C1COC11CC1       2.70363    1.371520    1.018010   2.5480   75.89 -0.2298 -0.0204  0.2094  1203.5344  0.156745 -423.006948 -422.997776 -422.996832 -423.041980  33.385 -1849.680669 -1860.812051 -1871.480959 -1722.152642
55294    gdb_55295               CC(=O)C1NCC11CN1       2.41590    1.500990    1.100340   2.2481   76.07 -0.2288 -0.0164  0.2123  1148.9556  0.158622 -419.171084 -419.162017 -419.161072 -419.205790  33.121 -1791.802376 -1802.999019 -1813.667300 -1663.709592
55295    gdb_55296               CC(=O)C1NCC11CO1       2.56654    1.452950    1.044030   3.0118   72.33 -0.2324 -0.0162  0.2163  1161.0199  0.145673 -439.052266 -439.043304 -439.042360 -439.087051  32.476 -1729.513950 -1739.887929 -1749.963841 -1608.208303
55296    gdb_55297               CC(=O)C1OCC11CC1       2.39370    1.465050    1.120660   3.6344   75.76 -0.2334 -0.0178  0.2156  1157.5970  0.156946 -423.003682 -422.994508 -422.993564 -423.038467  33.197 -1847.631225 -1858.761352 -1869.430260 -1719.948203
55297    gdb_55298               CC(=O)C1OCC11CN1       2.48552    1.495930    1.096990   1.1990   72.20 -0.2386 -0.0238  0.2148  1132.7489  0.145848 -439.051193 -439.042218 -439.041274 -439.085872  32.262 -1728.840633 -1739.206454 -1749.282366 -1607.468470
55298    gdb_55299               CC(=O)C1OCC11CO1       2.60709    1.461030    1.061390   2.2955   68.54 -0.2441 -0.0242  0.2199  1134.3060  0.132899 -458.932302 -458.923422 -458.922477 -458.967023  31.604 -1666.506399 -1676.043281 -1685.525570 -1551.898155
55299    gdb_55300               CC(=O)N1CCC12CC2       2.55798    1.507640    1.047120   3.7472   81.28 -0.2187  0.0316  0.2504  1190.1590  0.169871 -403.155815 -403.146463 -403.145519 -403.190692  33.981 -1930.825113 -1942.732096 -1953.994000 -1796.462258
55300    gdb_55301               NC(=O)C1CCC11CC1       2.48149    1.480420    1.046510   3.4955   79.47 -0.2383  0.0330  0.2713  1183.7322  0.170887 -403.160152 -403.151010 -403.150066 -403.194453  34.473 -1933.546619 -1945.585379 -1956.847283 -1798.822319
55301    gdb_55302               NC(=O)C1CCC11CN1       2.47813    1.505420    1.063620   4.2300   75.90 -0.2323  0.0264  0.2587  1151.6905  0.159991 -419.204173 -419.195264 -419.194320 -419.238157  33.417 -1812.566022 -1823.861811 -1834.530719 -1684.020175
55302    gdb_55303               NC(=O)C1CCC11CO1       2.61300    1.437370    1.023810   4.4126   72.16 -0.2471  0.0256  0.2727  1161.8450  0.146857 -439.085975 -439.077072 -439.076128 -439.120466  32.845 -1750.666651 -1761.077653 -1771.153565 -1629.176516
55303    gdb_55304               NC(=O)C1COC11CC1       2.63574    1.452530    1.053340   3.3795   72.14 -0.2288  0.0224  0.2512  1145.3873  0.146599 -439.079170 -439.070135 -439.069191 -439.113861  33.030 -1746.396453 -1756.724623 -1766.800535 -1625.031819
55304    gdb_55305               NC(=O)C1NCC11CN1       2.42734    1.475780    1.129070   3.8560   72.81 -0.2288  0.0145  0.2432  1120.5963  0.148405 -435.235534 -435.226784 -435.225840 -435.269776  32.610 -1683.641160 -1694.147543 -1704.223455 -1561.634585
55305    gdb_55306               NC(=O)C1NCC11CO1       2.50454    1.503370    1.075300   2.6369   68.80 -0.2336  0.0275  0.2611  1114.2554  0.135444 -455.120807 -455.111991 -455.111046 -455.155015  32.126 -1623.919873 -1633.496288 -1642.978577 -1508.629527
55306    gdb_55307               NC(=O)C1OCC11CC1       2.50257    1.529090    1.111220   2.6360   71.93 -0.2341  0.0295  0.2636  1115.6956  0.147406 -439.085110 -439.076421 -439.075477 -439.118892  32.437 -1750.123856 -1760.669145 -1770.745057 -1628.188817
55307    gdb_55308               NC(=O)C1OCC11CN1       2.52731    1.535250    1.110820   2.2838   68.50 -0.2392  0.0226  0.2617  1093.3088  0.136303 -455.127173 -455.118686 -455.117741 -455.160715  31.478 -1627.914596 -1637.697461 -1647.179750 -1512.206329
55308    gdb_55309               NC(=O)C1OCC11CO1       2.59587    1.512750    1.096460   3.4880   64.81 -0.2446  0.0223  0.2669  1084.7111  0.123356 -475.008054 -474.999651 -474.998706 -475.041598  30.826 -1565.437290 -1574.384313 -1583.273605 -1456.467842
55309    gdb_55310               C1CC12CCN2C(=O)N       2.59546    1.538340    1.064730   3.7122   77.28 -0.2176  0.0546  0.2723  1148.6860  0.159876 -419.217763 -419.208982 -419.208038 -419.251377  33.261 -1821.093869 -1832.469980 -1843.138888 -1692.315844
55310    gdb_55311       [O-]C(=O)C1CCC11C[NH2+]1       2.43442    1.563240    1.100310   4.9318   71.89 -0.2610  0.0173  0.2783  1110.1682  0.148428 -439.083054 -439.074860 -439.073916 -439.116154  31.136 -1748.833698 -1759.689603 -1769.765515 -1626.470698
55311    gdb_55312       [O-]C(=O)C1C[NH2+]C11CC1       2.68936    1.375410    1.204410   5.4335   71.97 -0.2463  0.0172  0.2635  1097.8249  0.148615 -439.079881 -439.071850 -439.070906 -439.112627  30.917 -1746.842611 -1757.800801 -1767.876713 -1624.257473
55312    gdb_55313       [O-]C(=O)C1[NH2+]CC11CC1       2.45920    1.530010    1.125210   5.0233   71.72 -0.2447  0.0178  0.2625  1108.4091  0.148637 -439.085367 -439.077226 -439.076282 -439.118603  30.772 -1750.285126 -1761.174290 -1771.250202 -1628.007467
55313    gdb_55314       [O-]C(=O)C1[NH2+]CC11CN1       2.48628    1.536290    1.125810   3.8269   68.36 -0.2490  0.0107  0.2597  1085.4413  0.137432 -455.127624 -455.119649 -455.118705 -455.160706  29.870 -1628.197602 -1638.301752 -1647.784668 -1512.200681
55314    gdb_55315       [O-]C(=O)C1[NH2+]CC11CO1       2.54851    1.510440    1.106950   4.5882   64.66 -0.2557  0.0106  0.2663  1079.2655  0.124526 -475.008666 -475.000777 -474.999833 -475.041808  29.194 -1565.821325 -1575.090888 -1583.980808 -1456.599619
55315    gdb_55316                CC(=O)C1CCC1C#C       1.87626    1.735210    1.114830   2.4393   81.50 -0.2420 -0.0135  0.2284  1162.3869  0.156866 -385.868724 -385.859207 -385.858263 -385.903484  34.834 -1899.619718 -1910.535237 -1921.204145 -1772.177032
55316    gdb_55317                CC(=O)C1CCC1C#N       1.89354    1.748650    1.119660   4.2995   76.16 -0.2564 -0.0284  0.2281  1136.4346  0.146651 -401.975798 -401.966628 -401.965684 -402.010502  32.711 -1818.205445 -1828.449529 -1838.525441 -1697.104993
55317    gdb_55318                CC(=O)C1CNC1C#N       1.97811    1.615780    1.154550   5.3889   72.59 -0.2528 -0.0285  0.2243  1112.3969  0.135235 -418.007692 -417.998605 -417.997661 -418.042449  32.030 -1689.615046 -1699.022033 -1708.504949 -1574.925226
55318    gdb_55319                CC(=O)C1COC1C#C       2.01004    1.638180    1.118380   3.1194   74.00 -0.2527 -0.0234  0.2293  1129.9506  0.132850 -421.784208 -421.774852 -421.773907 -421.819413  33.055 -1710.251934 -1719.490749 -1728.973038 -1596.203428
55319    gdb_55320                CC(=O)C1COC1C#N       2.04156    1.638300    1.112520   4.7795   68.82 -0.2676 -0.0388  0.2288  1109.4894  0.122367 -437.888073 -437.879000 -437.878056 -437.923359  31.117 -1626.823985 -1635.351205 -1644.241125 -1519.203682
55320    gdb_55321                CC(=O)C1NCC1C#N       2.09741    1.557080    1.083600   5.4009   73.07 -0.2426 -0.0233  0.2193  1145.1881  0.134978 -418.009440 -418.000358 -417.999414 -418.044069  32.056 -1690.711931 -1700.122056 -1709.604972 -1575.941790
55321    gdb_55322                CC(=O)C1OCC1C#C       1.91311    1.746900    1.136700   3.3861   73.87 -0.2390 -0.0205  0.2185  1118.7671  0.132748 -421.783910 -421.774557 -421.773613 -421.818789  33.183 -1710.064936 -1719.305634 -1728.788550 -1595.811863
55322    gdb_55323                CC(=O)C1OCC1C#N       1.93311    1.757010    1.143940   3.8257   68.85 -0.2544 -0.0362  0.2182  1093.0587  0.122334 -437.888936 -437.879862 -437.878918 -437.924005  31.163 -1627.365525 -1635.892118 -1644.782038 -1519.609052
55323    gdb_55324                CC(=O)N1CCC1C#C       2.47284    1.334780    0.958920   3.8516   79.99 -0.2389  0.0257  0.2646  1250.8059  0.145474 -401.930967 -401.921326 -401.920382 -401.966387  33.937 -1790.073589 -1800.022117 -1810.098029 -1669.422434
55324    gdb_55325                CC(=O)N1CCC1C#N       2.48936    1.343850    0.967260   6.2840   74.69 -0.2571  0.0090  0.2661  1220.7943  0.135175 -418.037002 -418.027708 -418.026764 -418.072286  31.891 -1708.007334 -1717.284428 -1726.767344 -1593.648212
55325    gdb_55326                NC(=O)C1CCC1C#C       2.01751    1.691740    1.081600   2.9322   77.90 -0.2450  0.0166  0.2617  1141.6101  0.147094 -401.940043 -401.930993 -401.930049 -401.974593  33.978 -1795.768861 -1806.088246 -1816.164158 -1674.571772
55326    gdb_55327                NC(=O)C1CCC1C#N       1.99457    1.740580    1.110830   3.4222   72.51 -0.2592  0.0015  0.2606  1105.7396  0.136814 -418.047694 -418.038951 -418.038007 -418.082213  31.960 -1714.716661 -1724.339511 -1733.822427 -1599.877494
55327    gdb_55328                NC(=O)C1CNC1C#N       2.09301    1.615340    1.156150   5.2400   69.31 -0.2522 -0.0016  0.2506  1081.1470  0.125872 -434.082962 -434.074545 -434.073601 -434.116399  30.937 -1588.243477 -1597.181715 -1606.071635 -1479.102719
55328    gdb_55329                NC(=O)C1COC1C#C       2.09717    1.629700    1.160540   1.9076   70.54 -0.2449  0.0033  0.2482  1081.8311  0.123355 -437.854747 -437.846030 -437.845086 -437.888530  32.161 -1605.911620 -1614.662233 -1623.552153 -1497.348171
55329    gdb_55330                NC(=O)C1COC1C#N       2.18202    1.575540    1.104330   5.8158   65.13 -0.2651 -0.0092  0.2559  1088.7643  0.112074 -453.956270 -453.947370 -453.946426 -453.991299  30.860 -1521.014045 -1528.760644 -1537.057568 -1419.609846
55330    gdb_55331                NC(=O)C1NCC1C#N       2.34197    1.524750    1.010890   3.1024   69.81 -0.2430  0.0040  0.2470  1135.9692  0.125526 -434.081438 -434.072832 -434.071888 -434.115976  31.104 -1587.287153 -1596.106792 -1604.996712 -1478.837283
55331    gdb_55332                NC(=O)C1OCC1C#C       1.96181    1.742580    1.161730   4.1527   70.23 -0.2410  0.0117  0.2527  1083.9747  0.122614 -437.854263 -437.845132 -437.844188 -437.889291  32.782 -1605.607906 -1614.098730 -1622.988650 -1497.825705
55332    gdb_55333                NC(=O)C1OCC1C#N       2.01746    1.714020    1.170630   4.5804   65.50 -0.2550 -0.0054  0.2496  1060.5789  0.112257 -453.960064 -453.951185 -453.950241 -453.995397  30.780 -1523.394814 -1531.154590 -1539.451514 -1422.181378
55333    gdb_55334                NC(=O)N1CCC1C#C       2.32492    1.501320    1.032260   3.9854   75.50 -0.2400  0.0331  0.2731  1163.4580  0.135472 -417.992033 -417.982890 -417.981946 -418.026436  33.263 -1679.788882 -1689.160729 -1698.643645 -1564.876924
55334    gdb_55335                NC(=O)N1CCC1C#N       2.34913    1.528060    1.046160   6.7418   70.36 -0.2574  0.0143  0.2717  1129.7795  0.125146 -434.098423 -434.089636 -434.088692 -434.132552  31.277 -1597.945393 -1606.651453 -1615.541373 -1489.238872
55335    gdb_55336        [O-]C(=O)C1C[NH2+]C1C#C       2.12746    1.637990    1.171450   5.3105   70.87 -0.2580  0.0074  0.2654  1074.1190  0.124437 -437.856866 -437.848661 -437.847717 -437.889913  30.720 -1607.241312 -1616.313209 -1625.203129 -1498.216016
55336    gdb_55337        [O-]C(=O)C1[NH2+]CC1C#C       2.09539    1.623510    1.176820   5.1244   70.12 -0.2507  0.0087  0.2594  1079.9427  0.124211 -437.860992 -437.852566 -437.851622 -437.894725  30.909 -1609.830414 -1618.763632 -1627.653552 -1501.235589
55337    gdb_55338        [O-]C(=O)C1[NH2+]CC1C#N       2.13884    1.598890    1.177500   7.2868   65.23 -0.2663 -0.0083  0.2580  1061.3496  0.113890 -453.965222 -453.957135 -453.956190 -453.998840  28.888 -1526.631506 -1534.888269 -1543.184566 -1424.341891
55338    gdb_55339                CC(=O)C1CCC1C=O       2.10838    1.534660    1.076170   4.2489   76.66 -0.2362 -0.0272  0.2090  1184.4041  0.156772 -423.045001 -423.035523 -423.034579 -423.080274  33.619 -1873.559269 -1884.498633 -1895.167541 -1746.182472
55339    gdb_55340                CC(=O)C1CCN1C=O       2.79133    1.236130    0.952520   5.9986   74.70 -0.2389 -0.0303  0.2087  1250.5276  0.145957 -439.113282 -439.103831 -439.102886 -439.148920  32.513 -1767.802040 -1777.869166 -1787.944451 -1647.031657
55340    gdb_55341                CC(=O)C1COC1C=O       2.18397    1.531930    1.053920   4.7944   69.73 -0.2406 -0.0390  0.2016  1157.9207  0.132863 -458.962503 -458.953267 -458.952322 -458.997866  31.897 -1685.457799 -1694.771287 -1704.253576 -1571.252416
55341    gdb_55342                CC(=O)C1OCC1C=O       2.05373    1.740550    1.180880   3.6251   68.99 -0.2393 -0.0416  0.1976  1084.2969  0.132603 -458.960250 -458.950887 -458.949943 -458.995556  32.005 -1684.044021 -1693.277816 -1702.760732 -1569.802870
55342    gdb_55343                CC(=O)N1CCC1C=O       2.81017    1.199150    0.925610   3.8219   74.19 -0.2387 -0.0305  0.2081  1271.2264  0.145483 -439.111884 -439.102273 -439.101329 -439.147700  32.772 -1766.924782 -1776.891507 -1786.967419 -1646.266096
55343    gdb_55344                NC(=O)C1CCC1C=O       1.98289    1.742810    1.056950   3.0124   72.58 -0.2443 -0.0409  0.2034  1140.4438  0.147403 -439.118223 -439.109437 -439.108492 -439.152534  32.319 -1770.902562 -1781.386982 -1791.462266 -1649.299475
55344    gdb_55345                NC(=O)C1CCN1C=O       2.75079    1.269630    0.989000   6.9650   70.99 -0.2385  0.0079  0.2464  1196.5470  0.135676 -455.184344 -455.174984 -455.174040 -455.220193  32.204 -1663.789913 -1673.024963 -1682.507879 -1549.529309
55345    gdb_55346                NC(=O)C1COC1C=O       2.50559    1.465900    1.064270   5.9221   65.73 -0.2351 -0.0134  0.2217  1111.8138  0.122561 -475.031674 -475.022520 -475.021575 -475.067850  31.478 -1580.259052 -1588.734816 -1597.624109 -1472.941208
55346    gdb_55347                NC(=O)C1OCC1C=O       1.96341    1.813970    1.078230   3.9533   65.33 -0.2442 -0.0552  0.1891  1094.9158  0.123024 -475.030381 -475.021604 -475.020660 -475.065254  30.930 -1579.447683 -1588.160018 -1597.049938 -1471.312195
55347    gdb_55348                NC(=O)N1CCC1C=O       2.90357    1.199590    0.924530   4.7533   70.10 -0.2366 -0.0256  0.2110  1239.7773  0.134883 -455.174575 -455.165167 -455.164223 -455.209778  32.628 -1657.659777 -1666.864707 -1676.347623 -1542.993803
55348    gdb_55349        [O-]C(=O)C1CCN1C=[NH2+]       2.42374    1.882320    1.223800   2.8924   67.27 -0.2376  0.0107  0.2482  1008.9904  0.138380 -455.160989 -455.153404 -455.152460 -455.193092  29.249 -1649.134440 -1659.483319 -1668.966235 -1532.523188
55349    gdb_55350        [O-]C(=O)C1C[NH2+]C1C=O       2.39680    1.909250    1.246110   5.5079   63.74 -0.2635  0.0046  0.2682   980.7586  0.126992 -475.045705 -475.038621 -475.037677 -475.077643  27.329 -1589.063631 -1598.838339 -1607.728259 -1479.086404
55350    gdb_55351        [O-]C(=O)C1[NH2+]CC1C=O       2.32805    1.434730    1.166310   5.0987   64.72 -0.2586 -0.0404  0.2182  1086.9490  0.124272 -475.039720 -475.031369 -475.030425 -475.073896  29.591 -1585.307990 -1594.287643 -1603.177563 -1476.735127
55351    gdb_55352               CC(=O)C1CCC2CC12       3.04720    1.223900    1.117640   2.6115   81.95 -0.2352 -0.0066  0.2286  1206.5058  0.183194 -387.118163 -387.109442 -387.108498 -387.152042  33.227 -2055.802315 -2068.994437 -2080.849337 -1914.435833
55352    gdb_55353               CC(=O)C1CCC2CN12       3.08015    1.298510    1.149140   1.7953   78.39 -0.2382 -0.0147  0.2235  1156.1923  0.171436 -403.154985 -403.146410 -403.145466 -403.188836  32.356 -1930.304280 -1942.698838 -1953.960742 -1795.297601
55353    gdb_55354               CC(=O)C1CCC2NC12       3.08412    1.202230    1.137510   3.1331   78.99 -0.2289 -0.0039  0.2250  1176.7696  0.172098 -403.159327 -403.150868 -403.149924 -403.192752  32.363 -1933.028924 -1945.496273 -1956.758177 -1797.754927
55354    gdb_55355               CC(=O)C1CCC2OC12       3.14863    1.212930    1.142540   2.8036   75.02 -0.2383 -0.0115  0.2268  1154.4608  0.159239 -423.043398 -423.034991 -423.034047 -423.076907  31.618 -1872.553372 -1884.164798 -1894.833707 -1744.069649
55355    gdb_55356               CC(=O)C1CCN2CC12       3.13566    1.233080    1.130290   1.9746   78.53 -0.2308 -0.0140  0.2168  1176.8229  0.171540 -403.154014 -403.145435 -403.144491 -403.187824  32.279 -1929.694969 -1942.087017 -1953.348921 -1794.662562
55356    gdb_55357               CC(=O)C1COC2CC12       3.18436    1.232530    1.146240   2.9688   74.72 -0.2340 -0.0160  0.2180  1152.4066  0.159052 -423.032376 -423.023888 -423.022943 -423.066139  31.737 -1865.636968 -1877.197566 -1887.865847 -1737.312632
55357    gdb_55358               CC(=O)C1NCC2OC12       3.14066    1.269860    1.201600   3.5278   71.82 -0.2250 -0.0093  0.2157  1105.2554  0.147297 -439.080553 -439.072178 -439.071234 -439.113938  31.204 -1747.264298 -1758.006624 -1768.082536 -1625.080138
55358    gdb_55359               CC(=O)C1OCC2CC12       3.15170    1.280180    1.174300   3.6143   75.43 -0.2360 -0.0103  0.2257  1139.8433  0.158754 -423.035216 -423.026678 -423.025734 -423.068996  31.709 -1867.419093 -1878.948316 -1889.617224 -1739.105425
55359    gdb_55360               CC(=O)C1OCC2NC12       3.08036    1.373380    1.128030   5.2718   72.13 -0.2303 -0.0050  0.2252  1117.9855  0.147026 -439.071658 -439.063158 -439.062214 -439.105702  31.023 -1741.682605 -1752.346493 -1762.422405 -1619.911973
55360    gdb_55361               CC(=O)C1OCC2OC12       3.14135    1.376270    1.140660   4.4264   68.51 -0.2405 -0.0127  0.2279  1096.8023  0.134181 -458.954797 -458.946374 -458.945430 -458.988916  30.239 -1680.622214 -1690.445868 -1699.928784 -1565.636210
55361    gdb_55362               CC(=O)N1CCC2CC12       3.15710    1.310660    1.022960   3.8217   80.45 -0.2199  0.0367  0.2565  1205.3028  0.172038 -403.179506 -403.170934 -403.169990 -403.213044  32.395 -1945.691428 -1958.087869 -1969.349773 -1810.488339
55362    gdb_55363               NC(=O)C1CCC2CC12       3.13856    1.221250    1.136780   3.4046   78.40 -0.2372  0.0353  0.2725  1169.7887  0.173068 -403.189947 -403.181420 -403.180476 -403.223425  32.833 -1952.243250 -1964.667928 -1975.929832 -1817.002510
55363    gdb_55364               NC(=O)C1CCC2CN12       3.11485    1.383500    1.091860   2.6821   74.40 -0.2389  0.0314  0.2703  1126.1774  0.161451 -419.229138 -419.220917 -419.219973 -419.262368  31.760 -1828.231784 -1839.959299 -1850.628207 -1699.212796
55364    gdb_55365               NC(=O)C1CCC2NC12       3.23805    1.272630    1.116050   4.1824   74.86 -0.2295  0.0409  0.2704  1135.7516  0.162246 -419.235392 -419.227268 -419.226324 -419.268551  31.555 -1832.156225 -1843.944609 -1854.613517 -1703.092684
55365    gdb_55366               NC(=O)C1CCC2OC12       3.22651    1.295130    1.057650   3.9821   70.90 -0.2438  0.0315  0.2754  1144.6175  0.148722 -439.114078 -439.105765 -439.104821 -439.147836  31.332 -1768.301537 -1779.082769 -1789.158681 -1646.351438
55366    gdb_55367               NC(=O)C1COC2CC12       3.27046    1.235510    1.160370   4.0529   71.14 -0.2304  0.0265  0.2569  1116.2224  0.148835 -439.104416 -439.096075 -439.095131 -439.137926  31.397 -1762.238545 -1773.002207 -1783.078119 -1640.132823
55367    gdb_55368               NC(=O)C1OCC2CC12       3.14848    1.341040    1.169210   3.2285   71.26 -0.2374  0.0362  0.2736  1093.8687  0.149262 -439.113546 -439.105499 -439.104555 -439.146426  30.960 -1767.967702 -1778.915851 -1788.991763 -1645.466650
55368    gdb_55369               NC(=O)C1OCC2NC12       3.19222    1.366440    1.187750   3.5586   68.09 -0.2342  0.0396  0.2737  1065.5696  0.137638 -455.153315 -455.145323 -455.144379 -455.186365  30.261 -1644.318936 -1654.412418 -1663.895334 -1528.301935
55369    gdb_55370               NC(=O)C1OCC2OC12       3.25209    1.372390    1.193560   3.3934   64.42 -0.2433  0.0321  0.2754  1046.3196  0.124688 -475.035740 -475.027792 -475.026848 -475.068844  29.554 -1582.810504 -1592.043044 -1600.932964 -1473.564952
55370    gdb_55371               NC(=O)N1CCC2CC12       3.23805    1.309260    1.034830   3.7429   76.59 -0.2166  0.0607  0.2773  1173.0654  0.161792 -419.241873 -419.233611 -419.232667 -419.275238  31.754 -1836.223111 -1847.924899 -1858.593807 -1707.288837
55371    gdb_55372       [O-]C(=O)C1CCC2[NH2+]C12       3.26022    1.317660    1.149220   5.8577   70.90 -0.2489  0.0247  0.2736  1094.0634  0.150720 -439.116190 -439.108713 -439.107769 -439.148354  29.199 -1769.626836 -1780.932665 -1791.008577 -1646.676487
55372    gdb_55373       [O-]C(=O)C1C[NH2+]C2CC12       2.83244    1.480960    1.347370   5.7837   70.61 -0.2453  0.0255  0.2708  1014.9673  0.150743 -439.101532 -439.094240 -439.093296 -439.133278  29.137 -1760.428809 -1771.850728 -1781.926640 -1637.216162
55373    gdb_55374       [O-]C(=O)C1[NH2+]CC2CC12       3.15238    1.322510    1.179190   5.1944   70.87 -0.2451  0.0240  0.2691  1088.9595  0.150543 -439.113212 -439.105678 -439.104734 -439.145499  29.364 -1767.758114 -1779.028176 -1789.104088 -1644.884949
55374    gdb_55375       [O-]C(=O)C1[NH2+]CC2NC12       3.23407    1.334300    1.199740   5.7819   67.73 -0.2374  0.0266  0.2640  1062.3189  0.138826 -455.153819 -455.146343 -455.145398 -455.186209  28.771 -1644.635201 -1655.052477 -1664.534766 -1528.204043
55375    gdb_55376       [O-]C(=O)C1[NH2+]CC2OC12       3.28803    1.345000    1.205020   5.9998   64.00 -0.2493  0.0184  0.2678  1042.5057  0.125890 -475.036159 -475.028744 -475.027800 -475.068622  28.028 -1583.073430 -1592.640432 -1601.530352 -1473.425645
55376    gdb_55377                CC(=O)C1CCC=C1C       2.40378    1.365920    1.029170   2.5636   85.46 -0.2282 -0.0120  0.2162  1254.8924  0.181500 -387.135371 -387.125800 -387.124856 -387.170206  35.188 -2066.600490 -2079.259229 -2091.114129 -1925.833906
55377    gdb_55378                CC(=O)C1OCC=C1C       2.28920    1.534600    1.101750   3.1829   78.31 -0.2219 -0.0184  0.2034  1169.5332  0.157010 -423.051601 -423.042143 -423.041198 -423.086461  33.804 -1877.700828 -1888.652743 -1899.321023 -1750.064870
55378    gdb_55379                CC1=CCCN1C(=O)C       2.44064    1.549260    0.971240   3.2248   84.62 -0.1994  0.0117  0.2111  1229.8798  0.170659 -403.203828 -403.194407 -403.193462 -403.238738  34.255 -1960.953702 -1972.817387 -1984.078664 -1826.611556
55379    gdb_55380                CC1=NCCN1C(=O)C       2.52395    1.548420    0.982970   3.2818   79.44 -0.2324 -0.0053  0.2271  1200.0583  0.159259 -419.268017 -419.258765 -419.257821 -419.302734  33.130 -1852.628706 -1863.709260 -1874.378168 -1724.542824
55380    gdb_55381                CC(=O)N1CCN=C1N       2.64307    1.554530    0.999650   2.6465   75.97 -0.2131  0.0000  0.2131  1162.6721  0.148820 -435.330143 -435.321241 -435.320297 -435.364062  32.565 -1743.009159 -1753.420161 -1763.496073 -1620.799899
55381    gdb_55382                CC1=CCCC1C(N)=O       2.44010    1.389050    1.046900   3.4252   81.86 -0.2274  0.0207  0.2481  1213.8532  0.171090 -403.208477 -403.198897 -403.197952 -403.243556  34.919 -1963.870992 -1975.634903 -1986.896179 -1829.634894
55382    gdb_55383                CC1=CCCN1C(=O)N       2.49840    1.561830    0.984620   3.3955   80.61 -0.1958  0.0268  0.2225  1192.9698  0.160425 -419.267201 -419.258141 -419.257197 -419.301249  33.685 -1852.116659 -1863.317694 -1873.986603 -1723.610973
55383    gdb_55384        CC1=CC[NH2+]C1C([O-])=O       2.30818    1.613300    1.057160   4.9866   74.01 -0.2321  0.0034  0.2354  1139.6710  0.148655 -439.134365 -439.125885 -439.124941 -439.167979  31.391 -1781.031812 -1791.708250 -1801.784162 -1658.991351
55384    gdb_55385                CC1=CCOC1C(N)=O       2.28388    1.653730    1.063840   2.7332   74.52 -0.2235  0.0116  0.2351  1136.8265  0.147379 -439.132854 -439.123877 -439.122933 -439.166887  33.042 -1780.083646 -1790.448212 -1800.524124 -1658.306112
55385    gdb_55386                CC1=NCCN1C(=O)N       2.58661    1.562660    0.994670   3.9482   75.66 -0.2286  0.0121  0.2407  1163.6882  0.148970 -435.332237 -435.323295 -435.322351 -435.366280  32.639 -1744.323163 -1754.709064 -1764.784976 -1622.191714
55386    gdb_55387         NC1=[NH+]CCC1C([O-])=O       2.65411    1.505080    1.001780   6.8333   69.96 -0.2509  0.0130  0.2639  1136.2513  0.138195 -455.213238 -455.205286 -455.204342 -455.246185  29.912 -1681.921158 -1692.039740 -1701.522656 -1565.839523
55387    gdb_55388                CC(=O)C1CC=CCO1       3.28868    1.214370    0.930730   2.5332   77.30 -0.2427 -0.0129  0.2297  1256.0952  0.158192 -423.052227 -423.043330 -423.042386 -423.087563  32.634 -1878.093649 -1889.397596 -1900.066504 -1750.756385
55388    gdb_55389                CC(=O)C1CCC=CC1       3.22993    1.078070    0.928230   2.4747   84.23 -0.2382 -0.0086  0.2297  1337.8236  0.182699 -387.134172 -387.125002 -387.124058 -387.169067  34.027 -2065.848107 -2078.758477 -2090.613377 -1925.119173
55389    gdb_55390                CC(=O)C1CCN=CO1       3.39242    1.200110    0.951320   0.9640   72.88 -0.2482 -0.0245  0.2237  1223.4654  0.147538 -439.119611 -439.110982 -439.110038 -439.153925  31.357 -1771.773544 -1782.356483 -1792.432395 -1650.172340
55390    gdb_55391                CC(=O)C1COC=NC1       3.46335    1.108590    0.962640   2.2261   73.37 -0.2457 -0.0246  0.2211  1244.0461  0.147840 -439.118000 -439.109219 -439.108275 -439.152929  31.269 -1770.762627 -1781.250185 -1791.326097 -1649.547341
55391    gdb_55392                CC(=O)N1CCC=CC1       3.08755    1.263360    0.966000   3.4072   82.17 -0.2321  0.0170  0.2492  1247.8104  0.172247 -403.196450 -403.187740 -403.186796 -403.230183  32.783 -1956.323941 -1968.633785 -1979.895689 -1821.243216
55392    gdb_55393                NC(=O)C1CC=CCO1       3.40438    1.220150    0.945580   3.1496   73.66 -0.2414  0.0166  0.2580  1217.4222  0.148489 -439.127345 -439.118806 -439.117862 -439.161141  32.012 -1776.626699 -1787.266114 -1797.342026 -1654.700445
55393    gdb_55394                NC(=O)C1CCC=CC1       3.32867    1.079820    0.946320   3.4103   80.73 -0.2341  0.0260  0.2600  1296.1459  0.172352 -403.207181 -403.198031 -403.197087 -403.242168  33.719 -1963.057740 -1975.091480 -1986.353384 -1828.763911
55394    gdb_55395                NC(=O)C1CCN=CO1       3.52521    1.214280    0.953550   2.1164   69.25 -0.2487  0.0133  0.2620  1189.9651  0.137666 -455.194428 -455.186111 -455.185167 -455.228019  30.796 -1670.117714 -1680.007255 -1689.490171 -1554.440194
55395    gdb_55396                NC(=O)C1COC=NC1       3.58196    1.094230    0.994460   3.7062   69.61 -0.2464  0.0170  0.2634  1202.8438  0.137842 -455.190397 -455.181851 -455.180907 -455.224543  30.824 -1667.588225 -1677.334067 -1686.816983 -1552.258973
55396    gdb_55397              C1CN(CC=C1)C(=O)N       3.20669    1.267620    0.966440   3.4426   78.32 -0.2293  0.0191  0.2484  1217.5687  0.162012 -419.259129 -419.250732 -419.249787 -419.292472  32.112 -1847.051406 -1858.668480 -1869.336761 -1718.103327
55397    gdb_55398        [O-]C(=O)C1CC=CC[NH2+]1       3.35834    1.206970    0.920210   4.6832   72.85 -0.2533  0.0062  0.2596  1227.7204  0.150302 -439.127706 -439.119850 -439.118906 -439.160403  30.154 -1776.853229 -1787.921233 -1797.997145 -1654.237343
55398    gdb_55399         [O-]C(=O)C1CC[NH+]=CN1       3.48256    1.220370    0.939980   7.0453   69.88 -0.2367  0.0096  0.2463  1192.7471  0.138691 -455.203320 -455.195316 -455.194372 -455.236379  29.714 -1675.697524 -1685.783476 -1695.266392 -1559.686170
55399    gdb_55400         [O-]C(=O)C1CNC=[NH+]C1       3.45826    1.205340    0.920530  14.7986   71.86 -0.1657 -0.0595  0.1062  1199.9468  0.138342 -455.155585 -455.147367 -455.146422 -455.189703  30.357 -1645.743381 -1655.695047 -1665.177335 -1530.396560
55400    gdb_55401                CC(=N)N1CCCC1=O       2.63264    1.499320    0.990530   3.9914   78.59 -0.2497 -0.0113  0.2385  1193.9516  0.160964 -419.269225 -419.260631 -419.259687 -419.302818  32.088 -1853.386737 -1864.880192 -1875.549100 -1724.595535
55401    gdb_55402                CC(=N)N1CCNC1=O       2.69541    1.531340    1.001640   4.7501   75.15 -0.2439  0.0112  0.2551  1160.1753  0.149992 -435.328320 -435.319788 -435.318844 -435.361814  31.497 -1741.865210 -1752.508390 -1762.584302 -1619.389258
55402    gdb_55403                CC(=N)N1CCOC1=O       2.74614    1.534680    1.008550   4.0897   70.88 -0.2592 -0.0006  0.2586  1138.2890  0.137383 -455.204263 -455.195876 -455.194932 -455.237874  30.249 -1676.289265 -1686.134881 -1695.617797 -1560.624296
55403    gdb_55404                CC(=O)C1CCCC1=O       2.52876    1.392420    1.026710   2.5087   76.64 -0.2458 -0.0326  0.2132  1203.2584  0.158395 -423.089559 -423.080671 -423.079727 -423.123723  32.821 -1901.519815 -1912.829410 -1923.498318 -1773.447111
55404    gdb_55405                CC(=O)C1CCNC1=O       2.57709    1.437180    1.032910   3.5160   73.25 -0.2469 -0.0143  0.2326  1169.3842  0.148190 -439.160052 -439.151305 -439.150361 -439.194021  31.910 -1797.150635 -1807.659529 -1817.735441 -1675.332941
55405    gdb_55406                CC(=O)C1CCOC1=N       2.36728    1.597040    1.133330   1.8475   73.24 -0.2517 -0.0250  0.2267  1110.9763  0.147877 -439.132728 -439.124072 -439.123128 -439.166577  31.603 -1780.004580 -1790.570576 -1800.646488 -1658.111584
55406    gdb_55407                CC(=O)C1CCOC1=O       2.38630    1.601620    1.129830   2.9392   68.47 -0.2614 -0.0351  0.2263  1094.3106  0.135731 -459.034533 -459.026013 -459.025069 -459.068354  30.630 -1730.657272 -1740.420057 -1749.902973 -1615.484270
55407    gdb_55408        CC(=O)[C-]1C[NH2+]CC1=O       2.52874    1.417820    0.939360   9.2816   80.76 -0.1813 -0.0073  0.1740  1223.0133  0.148544 -439.086725 -439.077767 -439.076823 -439.121542  32.109 -1751.137283 -1761.513772 -1771.589684 -1629.851716
55408    gdb_55409                CC(=O)C1COCC1=O       2.62403    1.396450    1.028560   1.6891   69.49 -0.2555 -0.0433  0.2123  1158.4102  0.134302 -459.002558 -458.993863 -458.992919 -459.036645  31.254 -1710.592672 -1720.245642 -1729.728558 -1595.586587
55409    gdb_55410        CC(=O)[C-]1[NH2+]CCC1=O       2.48186    1.481900    0.964880   5.9761   79.04 -0.2028 -0.0066  0.1962  1202.4538  0.148807 -439.108603 -439.099914 -439.098970 -439.142399  31.684 -1764.865925 -1775.411214 -1785.487126 -1642.939671
55410    gdb_55411                CC(=O)C1OCCC1=O       2.39327    1.596820    1.129660   1.4873   69.35 -0.2407 -0.0468  0.1939  1098.8328  0.134203 -459.003501 -458.994827 -458.993883 -459.037305  31.377 -1711.184413 -1720.850561 -1730.333477 -1596.000743
55411    gdb_55412                CC(=O)C1OCOC1=N       2.45808    1.627200    1.158610   1.0007   66.18 -0.2509 -0.0314  0.2195  1063.4796  0.123513 -475.050179 -475.041709 -475.040764 -475.083871  30.172 -1591.871106 -1600.776087 -1609.665379 -1482.994530
55412    gdb_55413                CC(=O)C1OCOC1=O       2.47428    1.634900    1.156420   1.6016   61.62 -0.2590 -0.0425  0.2165  1046.2328  0.111266 -494.950729 -494.942382 -494.941438 -494.984402  29.228 -1541.736275 -1549.829886 -1558.126810 -1439.585340
55413    gdb_55414                CC(=O)N1CCCC1=N       2.61549    1.504210    0.987010   5.3203   77.86 -0.2376 -0.0110  0.2267  1196.7777  0.160833 -419.268942 -419.260328 -419.259384 -419.302374  32.149 -1853.209152 -1864.690057 -1875.358965 -1724.316921
55414    gdb_55415                CC(=O)N1CCCC1=O       2.63933    1.516940    0.994620   2.7639   73.79 -0.2564 -0.0232  0.2332  1171.7557  0.148273 -439.174728 -439.166123 -439.165179 -439.208356  31.447 -1806.359958 -1816.957957 -1827.033869 -1684.328282
55415    gdb_55416                CC(=O)N1CCNC1=N       2.66965    1.539920    1.001230   4.3656   75.55 -0.2370  0.0065  0.2436  1159.7113  0.149460 -435.324222 -435.315593 -435.314649 -435.357776  31.845 -1739.293678 -1749.875990 -1759.951902 -1616.855377
55416    gdb_55417                CC(=O)N1CCNC1=O       2.69767    1.548120    1.006520   3.6807   70.57 -0.2556 -0.0013  0.2543  1138.2108  0.137343 -455.234963 -455.226373 -455.225429 -455.268642  30.864 -1695.553791 -1705.272023 -1714.754939 -1579.931493
55417    gdb_55418                CC(=O)N1CCOC1=N       2.71599    1.540380    1.007480   2.7910   71.43 -0.2512 -0.0025  0.2487  1138.0110  0.136819 -455.203427 -455.194917 -455.193973 -455.237096  30.652 -1675.764667 -1685.533100 -1695.016016 -1560.136094
55418    gdb_55419                CC(=O)N1CCOC1=O       2.75089    1.550470    1.013630   2.5910   66.31 -0.2703 -0.0147  0.2557  1116.3252  0.124781 -475.110291 -475.101884 -475.100940 -475.144014  29.569 -1629.591927 -1638.536441 -1647.426361 -1520.734804
55419    gdb_55420            C1CC(=O)N(C1)C(=N)N       2.69540    1.518590    1.005470   3.6469   74.67 -0.2257 -0.0055  0.2202  1157.5185  0.150528 -435.333349 -435.325120 -435.324176 -435.366303  31.544 -1745.020953 -1755.854268 -1765.930180 -1622.206146
55420    gdb_55421              C1COC(=O)N1C(=N)N       2.80494    1.578790    1.029850   1.6870   67.27 -0.2363  0.0158  0.2521  1097.6571  0.126932 -471.271749 -471.263717 -471.262773 -471.304679  29.753 -1570.033166 -1579.212367 -1588.102287 -1460.318237
55421    gdb_55422                NC(=O)C1CCCC1=O       2.56337    1.451590    0.996720   2.1818   72.60 -0.2467 -0.0324  0.2144  1175.8994  0.148692 -439.163948 -439.155585 -439.154641 -439.197440  31.756 -1799.595411 -1810.345267 -1820.421179 -1677.478394
55422    gdb_55423                NC(=O)C1CCNC1=O       2.60433    1.502750    1.007760   3.1911   69.19 -0.2451  0.0145  0.2595  1139.4787  0.138624 -455.235678 -455.227487 -455.226543 -455.269011  30.706 -1696.002460 -1705.971068 -1715.453984 -1580.163043
55423    gdb_55424                NC(=O)C1CCOC1=N       2.66414    1.481480    1.000350   2.3085   69.81 -0.2470  0.0104  0.2574  1143.0354  0.138141 -455.208369 -455.200261 -455.199316 -455.241712  30.452 -1678.865817 -1688.886508 -1698.368796 -1563.032675
55424    gdb_55425                NC(=O)C1CCOC1=O       2.67762    1.495770    1.012450   1.8977   64.98 -0.2574 -0.0051  0.2523  1118.9701  0.126001 -475.109522 -475.101532 -475.100587 -475.142771  29.559 -1629.109373 -1638.315557 -1647.204850 -1519.954810
55425    gdb_55426                NC(=O)C1CNCC1=O       2.61069    1.455760    0.995460   2.4149   68.76 -0.2339 -0.0373  0.1966  1151.8172  0.137505 -455.198477 -455.190191 -455.189246 -455.231957  31.092 -1672.658497 -1682.567492 -1692.049781 -1556.911325
55426    gdb_55427                NC(=O)C1COCC1=O       2.64963    1.466080    0.998300   1.6854   65.42 -0.2562 -0.0439  0.2123  1129.6057  0.124643 -475.076934 -475.068774 -475.067830 -475.110259  30.203 -1608.660110 -1617.759618 -1626.649538 -1499.553237
55427    gdb_55428                NC(=O)C1NCCC1=O       2.63514    1.480680    0.992380   2.5111   69.56 -0.2324 -0.0341  0.1983  1153.3575  0.136926 -455.199274 -455.190970 -455.190025 -455.232624  31.311 -1673.158622 -1683.056322 -1692.538610 -1557.329873
55428    gdb_55429                NC(=O)C1OCCC1=O       2.39523    1.673520    1.130090   2.2337   65.52 -0.2452 -0.0442  0.2011  1060.4480  0.124484 -475.075819 -475.067630 -475.066686 -475.109051  30.430 -1607.960437 -1617.041747 -1625.931667 -1498.795206
55429    gdb_55430                NC(=O)C1OCOC1=N       2.45519    1.710250    1.151230   2.0512   62.39 -0.2535 -0.0071  0.2464  1027.2174  0.113855 -491.123313 -491.115352 -491.114408 -491.156439  29.169 -1489.159178 -1497.494380 -1505.791304 -1386.304805
55430    gdb_55431                NC(=O)C1OCOC1=O       2.48011    1.709810    1.152760   0.6622   57.84 -0.2618 -0.0220  0.2398  1009.9825  0.101517 -511.023129 -511.015238 -511.014293 -511.056331  28.338 -1438.563755 -1446.054330 -1453.757630 -1342.494637
55431    gdb_55432                NC(=O)N1CCCC1=N       2.68104    1.516530    0.998530   5.8113   74.26 -0.2401  0.0086  0.2487  1161.1013  0.150491 -435.333552 -435.325207 -435.324263 -435.366655  31.620 -1745.148337 -1755.908861 -1765.984774 -1622.427030
55432    gdb_55433            C1CC(=O)N(C1)C(=O)N       2.69155    1.499150    1.003360   6.3881   70.24 -0.2407 -0.0027  0.2380  1148.7138  0.137701 -455.227359 -455.218996 -455.218052 -455.260847  30.971 -1690.782212 -1700.642889 -1710.125805 -1575.040060
55433    gdb_55434                NC(=O)N1CCNC1=N       2.74632    1.566460    1.016780   4.2156   71.37 -0.2371  0.0280  0.2651  1120.4271  0.139140 -451.397122 -451.388843 -451.387899 -451.430219  31.120 -1636.434913 -1646.347673 -1655.830589 -1520.087214
55434    gdb_55435            C1CN(C(=O)N1)C(=O)N       2.77012    1.534730    1.006810   6.9865   66.78 -0.2427  0.0214  0.2641  1117.8314  0.126712 -471.285190 -471.276843 -471.275899 -471.318905  30.359 -1578.467514 -1587.449050 -1596.338970 -1469.245180
55435    gdb_55436                NC(=O)N1CCOC1=N       2.79943    1.565770    1.021630   2.4483   67.27 -0.2491  0.0217  0.2709  1099.7420  0.126563 -471.275988 -471.267820 -471.266875 -471.309223  29.934 -1572.693176 -1581.787037 -1590.676329 -1463.169638
55436    gdb_55437              C1COC(=O)N1C(=O)N       2.82098    1.526950    1.023920   7.2681   62.79 -0.2630  0.0093  0.2722  1093.2937  0.114192 -491.162262 -491.154149 -491.153205 -491.195649  29.094 -1513.600026 -1521.839847 -1530.136771 -1410.909433
55437    gdb_55438        [O-]C(=O)C1CCNC1=[NH2+]       3.11103    0.815580    0.726580   0.8155   70.62 -0.1766  0.0447  0.2214  1550.8523  0.135534 -455.209924 -455.199926 -455.198982 -455.248215  33.299 -1679.841593 -1688.676292 -1698.159208 -1567.113366
55438    gdb_55439                CC(=O)C1CCCC=C1       3.22389    1.086910    0.947680   2.4242   85.07 -0.2321 -0.0134  0.2187  1332.8556  0.182872 -387.133257 -387.124195 -387.123251 -387.167630  33.952 -2065.273936 -2078.252077 -2090.106977 -1924.217443
55439    gdb_55440                CC(=O)C1CCOC=N1       3.41214    1.184840    0.926490   1.9435   73.35 -0.2357 -0.0129  0.2227  1242.4767  0.147648 -439.120769 -439.112129 -439.111184 -439.155027  31.325 -1772.500199 -1783.076236 -1793.151521 -1650.863855
55440    gdb_55441                CC(=O)C1COCC=C1       3.39357    1.104130    0.961130   2.4636   77.98 -0.2354 -0.0205  0.2149  1276.0435  0.158756 -423.047671 -423.038822 -423.037878 -423.082029  32.435 -1875.234718 -1886.568785 -1897.237693 -1747.283750
55441    gdb_55442                CC(=O)C1OCCC=C1       2.99939    1.310630    1.063980   2.8274   77.97 -0.2284 -0.0160  0.2124  1184.9350  0.158741 -423.049132 -423.040342 -423.039398 -423.083314  32.475 -1876.151509 -1887.522599 -1898.191507 -1748.090099
55442    gdb_55443                CC(=O)N1CCCC=C1       3.34193    1.200380    0.921690   2.8112   85.29 -0.2098  0.0033  0.2131  1287.4643  0.172629 -403.206148 -403.197518 -403.196574 -403.239615  32.795 -1962.409523 -1974.769568 -1986.031472 -1827.161881
55443    gdb_55444                NC(=O)C1CCCC=C1       3.29697    1.092300    0.966250   3.2351   81.29 -0.2321  0.0143  0.2463  1290.1287  0.172389 -403.205498 -403.196363 -403.195419 -403.240458  33.699 -1962.001642 -1974.044795 -1985.306699 -1827.690871
55444    gdb_55445                NC(=O)C1CCOC=N1       3.52131    1.205310    0.935970   2.2665   69.79 -0.2353  0.0100  0.2453  1199.2340  0.138021 -455.197117 -455.188914 -455.187970 -455.230549  30.522 -1671.805085 -1681.766163 -1691.249079 -1556.027792
55445    gdb_55446                NC(=O)C1COCC=C1       3.48432    1.101040    0.990150   3.2814   74.33 -0.2364  0.0072  0.2437  1231.8375  0.148557 -439.119920 -439.111179 -439.110234 -439.154257  32.062 -1771.967444 -1782.480103 -1792.555387 -1650.380673
55446    gdb_55447                NC(=O)C1OCCC=C1       3.29425    1.221510    1.000830   3.4922   74.30 -0.2366  0.0110  0.2477  1198.7532  0.148728 -439.127339 -439.118863 -439.117919 -439.160980  31.903 -1776.622934 -1787.301882 -1797.377794 -1654.599416
55447    gdb_55448              C1CC=CN(C1)C(=O)N       3.46974    1.203110    0.922380   2.7927   81.11 -0.2055  0.0146  0.2201  1257.0467  0.162341 -419.267263 -419.258900 -419.257956 -419.300561  32.177 -1852.155564 -1863.793974 -1874.462882 -1723.179247
55448    gdb_55449         [O-]C(=O)C1CCNC=[NH+]1       3.48260    1.220340    0.939970   7.0448   69.88 -0.2367  0.0096  0.2463  1192.7670  0.138691 -455.203321 -455.195317 -455.194373 -455.236380  29.714 -1675.698151 -1685.784103 -1695.267019 -1559.686797
55449    gdb_55450        [O-]C(=O)C1C[NH2+]CC=C1       3.09362    1.203900    1.035730  13.2225   78.47 -0.1759 -0.0173  0.1587  1182.1717  0.150002 -439.065732 -439.057455 -439.056511 -439.099728  30.846 -1737.963987 -1748.767809 -1758.843721 -1616.163235
55450    gdb_55451        [O-]C(=O)C1[NH2+]CCC=C1       3.24116    1.204910    1.037210   5.1777   73.94 -0.2441 -0.0017  0.2425  1181.5138  0.150438 -439.128098 -439.120256 -439.119312 -439.160898  29.999 -1777.099213 -1788.176002 -1798.251914 -1654.547960
55451    gdb_55452                 CC(=O)C1CCCCC1       3.08052    1.035470    0.901910   2.5808   85.93 -0.2361 -0.0068  0.2293  1407.4462  0.206726 -388.343289 -388.333918 -388.332973 -388.378108  35.415 -2196.728286 -2211.289633 -2224.329897 -2042.580701
55452    gdb_55453                 CC(=O)C1CCCCO1       3.12094    1.156080    0.910340   2.7251   79.23 -0.2398 -0.0102  0.2296  1322.3833  0.182459 -424.262910 -424.253832 -424.252888 -424.297858  33.965 -2009.956508 -2022.923981 -2034.778881 -1869.004809
55453    gdb_55454                 CC(=O)C1CCCOC1       3.20619    1.047530    0.934930   1.8253   79.25 -0.2385 -0.0155  0.2230  1342.8860  0.182970 -424.259522 -424.250427 -424.249482 -424.294501  33.751 -2007.830507 -2020.787313 -2032.641586 -1866.898261
55454    gdb_55455                 CC(=O)C1CCOCC1       3.26326    1.041650    0.905170   2.9344   79.10 -0.2395 -0.0126  0.2269  1353.2403  0.182848 -424.259701 -424.250599 -424.249655 -424.294323  33.773 -2007.942831 -2020.895245 -2032.750145 -1866.786564
55455    gdb_55456                 CC(=O)C1CCOCO1       3.30787    1.163960    0.916170   1.5683   71.95 -0.2473 -0.0175  0.2298  1268.7634  0.158792 -460.185130 -460.176364 -460.175420 -460.219962  32.163 -1824.815625 -1836.201148 -1846.870056 -1696.906073
55456    gdb_55457                 CC(=O)C1COCCN1       3.24938    1.108160    0.948570   1.3111   76.39 -0.2107 -0.0206  0.1902  1295.2345  0.171538 -440.297416 -440.288494 -440.287550 -440.331446  33.190 -1883.005162 -1895.181346 -1906.443251 -1747.854783
55457    gdb_55458                 CC(=O)C1COCCO1       3.23255    1.187150    0.925950   2.8290   72.35 -0.2413 -0.0184  0.2230  1262.5300  0.158542 -460.176717 -460.167898 -460.166954 -460.211287  32.370 -1819.536392 -1830.888657 -1841.557565 -1691.462432
55458    gdb_55459                 CC(=O)C1COCOC1       3.37076    1.051030    0.969830   1.6309   72.02 -0.2484 -0.0249  0.2235  1281.4037  0.159465 -460.181385 -460.172626 -460.171681 -460.216069  31.917 -1822.465604 -1833.855519 -1844.523800 -1694.463180
55459    gdb_55460                 CC(=O)C1OCCCO1       3.25079    1.126050    1.044500   3.7623   72.12 -0.2461 -0.0185  0.2275  1232.2516  0.158732 -460.183571 -460.174734 -460.173790 -460.217831  32.326 -1823.837338 -1835.178308 -1845.847216 -1695.568851
55460    gdb_55461                 CC(=O)N1CCCCC1       2.95493    1.213380    0.938250   3.6399   84.06 -0.2294  0.0356  0.2651  1311.9301  0.196427 -404.406182 -404.397271 -404.396327 -404.440097  34.131 -2087.590039 -2101.550859 -2113.998755 -1939.252559
55461    gdb_55462                 CC(=O)N1CCOCC1       3.17124    1.200120    0.935290   2.7861   77.15 -0.2317  0.0286  0.2603  1266.8317  0.172353 -440.321534 -440.312849 -440.311905 -440.355273  32.598 -1898.139424 -1910.464328 -1921.726232 -1762.806440
55462    gdb_55463               C1COC(OC1)C(=N)N       3.34991    1.156170    1.039010   3.0262   73.62 -0.2341  0.0307  0.2648  1220.5808  0.161193 -456.351963 -456.343517 -456.342573 -456.385312  32.451 -1768.629724 -1780.215423 -1790.884331 -1639.429386
55463    gdb_55464               C1CCC(CC1)C(=O)N       3.17589    1.019030    0.931560   3.3297   82.39 -0.2386  0.0377  0.2763  1366.0850  0.196449 -404.415619 -404.406288 -404.405344 -404.450603  35.078 -2093.511841 -2107.209107 -2119.657004 -1945.845168
55464    gdb_55465                 NC(=O)C1CCCCO1       3.22878    1.165490    0.918700   3.3029   75.52 -0.2392  0.0384  0.2776  1285.2985  0.172691 -440.338072 -440.329312 -440.328368 -440.372027  33.368 -1908.517168 -1920.795009 -1932.056913 -1773.319726
55465    gdb_55466                 NC(=O)C1CCCOC1       3.29440    1.047210    0.953500   2.9209   75.58 -0.2387  0.0287  0.2674  1301.1150  0.172657 -440.332195 -440.323148 -440.322204 -440.366868  33.469 -1904.829297 -1916.927043 -1928.188947 -1770.082407
55466    gdb_55467                 C1COCCC1C(=O)N       3.37694    1.017990    0.941420   4.1305   75.56 -0.2410  0.0316  0.2727  1311.6380  0.172599 -440.331945 -440.322911 -440.321967 -440.366741  33.413 -1904.672420 -1916.778324 -1928.040228 -1770.002714
55467    gdb_55468                 NC(=O)C1CCOCO1       3.42576    1.166620    0.934080   2.0958   68.24 -0.2460  0.0314  0.2774  1228.4264  0.149035 -476.260182 -476.251743 -476.250799 -476.293931  31.571 -1723.307259 -1734.008797 -1744.084709 -1601.095489
55468    gdb_55469                 NC(=O)C1COCCN1       3.33618    1.107940    0.969910   2.2452   72.48 -0.2079  0.0203  0.2283  1253.1068  0.161500 -456.369689 -456.361025 -456.360081 -456.403415  32.685 -1779.752948 -1791.201850 -1801.870758 -1650.789181
55469    gdb_55470                 NC(=O)C1COCCO1       3.33984    1.195030    0.940080   3.7941   68.66 -0.2423  0.0303  0.2725  1223.2348  0.148759 -476.251896 -476.243398 -476.242454 -476.285621  31.776 -1718.107719 -1728.772235 -1738.848147 -1595.880889
55470    gdb_55471               C1C(COCO1)C(=O)N       3.44623    1.064280    0.980750   2.8926   68.28 -0.2501  0.0192  0.2693  1238.6871  0.149257 -476.254265 -476.245640 -476.244696 -476.288383  31.583 -1719.594288 -1730.179110 -1740.255022 -1597.614069
55471    gdb_55472               C1COC(OC1)C(=O)N       3.37458    1.187750    0.995460   4.2904   68.65 -0.2442  0.0249  0.2692  1208.0465  0.148793 -476.256004 -476.247541 -476.246597 -476.289718  31.706 -1720.685526 -1731.372005 -1741.447917 -1598.451793
55472    gdb_55473               C1CCN(CC1)C(=O)N       3.03510    1.219620    0.947760   3.5406   80.21 -0.2265  0.0598  0.2863  1277.5198  0.186039 -420.467966 -420.459261 -420.458317 -420.502276  33.524 -1977.755883 -1990.956790 -2002.811690 -1836.043643
55473    gdb_55474                 C1COCCN1C(=O)N       3.30419    1.195890    0.934090   2.9938   73.34 -0.2292  0.0539  0.2832  1239.5242  0.162105 -456.383520 -456.375113 -456.374169 -456.417021  31.940 -1788.432025 -1800.042197 -1810.711105 -1659.327069
55474    gdb_55475         [O-]C(=O)C1CCCC[NH2+]1       3.20761    1.120240    0.949640   4.9218   75.21 -0.2537  0.0202  0.2739  1275.8515  0.174362 -440.336687 -440.328533 -440.327589 -440.369662  31.544 -1907.648068 -1920.306179 -1931.568083 -1771.835667
55475    gdb_55476         [O-]C(=O)C1CCC[NH2+]C1       3.15382    1.133910    0.881460  14.9517   78.99 -0.1630 -0.0155  0.1475  1305.4921  0.173877 -440.269427 -440.260967 -440.260023 -440.303230  32.195 -1865.441812 -1877.907906 -1889.169810 -1730.148990
55476    gdb_55477         [O-]C(=O)C1CC[NH2+]CC1       3.16025    1.130460    0.878390  16.6650   80.26 -0.1526 -0.0243  0.1283  1305.3669  0.173889 -440.260060 -440.251655 -440.250711 -440.293809  32.042 -1859.563936 -1872.064542 -1883.326446 -1724.237227
55477    gdb_55478         [O-]C(=O)C1CNCC[NH2+]1       3.26054    1.134820    0.962670   4.9949   72.08 -0.2320  0.0162  0.2482  1241.6254  0.163116 -456.373005 -456.364963 -456.364019 -456.405887  30.939 -1781.833768 -1793.672981 -1804.341889 -1652.340384
55478    gdb_55479         [O-]C(=O)C1C[NH2+]CCO1       3.28012    1.184430    0.916860  15.6602   73.16 -0.1678 -0.0223  0.1456  1239.2515  0.149489 -476.177733 -476.169522 -476.168578 -476.211413  30.684 -1671.569769 -1682.414380 -1692.490292 -1549.314701
55479    gdb_55480         [O-]C(=O)C1COCC[NH2+]1       3.31320    1.152090    0.972170   4.7775   68.33 -0.2611  0.0108  0.2720  1212.8188  0.150456 -476.251220 -476.243334 -476.242389 -476.284025  29.937 -1717.683523 -1728.732074 -1738.807359 -1594.879384
55480    gdb_55481               CC(=O)C#CCC(=O)N       4.74894    0.647890    0.574130   2.3515   77.27 -0.2516 -0.0591  0.1925  1836.3932  0.121158 -437.914578 -437.904268 -437.903324 -437.952472  34.744 -1643.456111 -1651.207102 -1660.097022 -1537.472351
55481    gdb_55482               CC(=O)CC#CC(=O)C       4.67029    0.626220    0.557850   4.0341   80.73 -0.2541 -0.0469  0.2072  1932.6212  0.130641 -421.839193 -421.828318 -421.827374 -421.879208  35.541 -1744.755517 -1753.041145 -1762.524061 -1633.725329
55482    gdb_55483               CC(=O)CC#CC(=O)N       4.96294    0.628430    0.561640   3.9457   76.48 -0.2509 -0.0262  0.2247  1890.0654  0.120335 -437.910019 -437.899249 -437.898304 -437.949330  35.285 -1640.595298 -1648.057635 -1656.946927 -1535.500718
55483    gdb_55484       NC(=[NH2+])C#CCC([O-])=O       2.00029    0.957210    0.650780   2.4587   83.88 -0.1777 -0.0055  0.1721  1610.4124  0.108602 -453.971495 -453.960369 -453.959425 -454.010784  36.591 -1530.567870 -1536.917633 -1545.214557 -1431.836859
55484    gdb_55485       NC(=[NH2+])CC#CC([O-])=O       4.90892    0.668910    0.591010   8.2610   72.75 -0.2623 -0.0303  0.2320  1755.3524  0.111349 -453.951226 -453.941594 -453.940650 -453.987998  33.309 -1517.848890 -1525.136152 -1533.433076 -1417.538438
55485    gdb_55486             C(C#CC(=O)N)C(=O)N       4.84242    0.665250    0.586990   3.8613   73.20 -0.2474 -0.0300  0.2174  1760.1700  0.110871 -453.985122 -453.974918 -453.973974 -454.022692  34.469 -1539.118935 -1546.047262 -1554.344186 -1439.309236
55486    gdb_55487                CC(=O)CC#CC1CC1       4.92369    0.611490    0.568050   3.2024   87.33 -0.2300 -0.0120  0.2180  1941.4056  0.156478 -385.873473 -385.863321 -385.862376 -385.911293  35.312 -1902.599758 -1913.116809 -1923.785089 -1777.077250
55487    gdb_55488                CC(=O)CC#CC1CN1       4.73635    0.650330    0.599850   3.5346   83.52 -0.2304 -0.0181  0.2123  1863.1288  0.145103 -401.911494 -401.901349 -401.900405 -401.949875  34.368 -1777.854106 -1787.486369 -1797.562281 -1659.061005
55488    gdb_55489                CC(=O)CC#CC1CO1       5.19004    0.611950    0.570570   2.7860   79.80 -0.2456 -0.0183  0.2272  1917.8278  0.132076 -421.789789 -421.779724 -421.778780 -421.828243  33.676 -1713.754062 -1722.547973 -1732.030889 -1601.744333
55489    gdb_55490                C1CC1C#CCC(=O)N       5.29505    0.614760    0.572900   4.2314   83.90 -0.2309  0.0356  0.2665  1902.4414  0.146577 -401.947924 -401.938072 -401.937128 -401.985173  34.744 -1800.714259 -1810.530382 -1820.606294 -1681.210818
55490    gdb_55491                NC(=O)CC#CC1CN1       4.74963    0.658910    0.605800   4.4407   79.42 -0.2276  0.0233  0.2509  1803.8061  0.134846 -417.981746 -417.971718 -417.970774 -418.020178  34.090 -1673.333697 -1682.150199 -1691.633115 -1560.949973
55491    gdb_55492                NC(=O)CC#CC1CO1       4.87554    0.657790    0.603490   3.2272   76.06 -0.2448  0.0090  0.2539  1765.6545  0.122525 -437.865225 -437.855662 -437.854717 -437.902176  32.947 -1612.486659 -1620.706400 -1629.595692 -1505.911158
55492    gdb_55493                 CC(=O)CC#CCC#C       5.87558    0.545870    0.516700   2.4084   83.71 -0.2456 -0.0152  0.2304  2091.0919  0.130898 -384.645667 -384.634937 -384.633993 -384.685308  36.113 -1759.992063 -1768.369308 -1777.852224 -1648.983210
55493    gdb_55494                 CC(=O)CC#CCC#N       6.22500    0.542630    0.510100   3.9925   78.78 -0.2580 -0.0241  0.2339  2064.6781  0.120624 -400.752971 -400.742614 -400.741670 -400.792698  34.019 -1678.722117 -1686.444243 -1695.334163 -1574.144605
55494    gdb_55495                 C#CCC#CCC(=O)N       5.43521    0.556540    0.528300   3.3288   79.61 -0.2448  0.0256  0.2704  2017.5911  0.120815 -400.715678 -400.705162 -400.704218 -400.754812  35.744 -1655.320424 -1662.942776 -1671.832696 -1550.370799
55495    gdb_55496               C(C#CCC(=O)N)C#N       5.74926    0.553030    0.523390   4.6736   74.67 -0.2584  0.0158  0.2742  1988.6281  0.110484 -416.823242 -416.813066 -416.812122 -416.862174  33.689 -1574.213631 -1581.160155 -1589.457079 -1475.514622
55496    gdb_55497                 CC(=O)CC#CCC=O       3.56425    0.605480    0.558890   2.2507   79.08 -0.2439 -0.0356  0.2083  1928.8781  0.130988 -421.828268 -421.817673 -421.816729 -421.867544  34.900 -1737.899981 -1746.361312 -1755.844228 -1626.406064
55497    gdb_55498               C(C=O)C#CCC(=O)N       4.37608    0.585450    0.538100   2.0483   75.83 -0.2460 -0.0391  0.2069  1942.4884  0.121045 -437.902296 -437.891980 -437.891036 -437.941188  34.366 -1635.749046 -1643.496272 -1652.386192 -1530.391540
55498    gdb_55499     CC(=[NH2+])NC(=N)C([O-])=O       3.40280    1.059490    0.812080  11.6833   71.02 -0.2110 -0.0716  0.1394  1342.4026  0.122573 -471.254799 -471.245631 -471.244687 -471.289789  32.280 -1559.396888 -1567.863239 -1576.753159 -1450.974628
55499    gdb_55500             CC(=O)C(=O)NC(=N)C       3.44039    0.984460    0.772720   2.6643   72.93 -0.2501 -0.0833  0.1669  1444.7755  0.133738 -455.210207 -455.200266 -455.199322 -455.246073  34.249 -1680.019178 -1688.889645 -1698.372561 -1565.769242
55500    gdb_55501             CC(=N)NC(=O)C(=N)N       3.43853    1.011270    0.785350   4.4901   74.07 -0.2502 -0.0467  0.2035  1410.3843  0.135953 -451.385815 -451.376057 -451.375113 -451.421099  34.627 -1629.339669 -1638.324343 -1647.807259 -1514.364332
55501    gdb_55502             CC(=N)NC(=O)C(=O)N       3.45388    1.007970    0.784070   2.7459   69.17 -0.2515 -0.0587  0.1929  1393.2254  0.124240 -471.287439 -471.278080 -471.277136 -471.322151  33.317 -1579.878782 -1588.225279 -1597.115199 -1471.282074
55502    gdb_55503             CC(=N)OC(=O)C(C)=O       3.48866    0.963400    0.886780   2.5894   67.93 -0.2578 -0.0769  0.1809  1358.8509  0.119982 -475.070598 -475.060551 -475.059606 -475.107382  33.736 -1604.684213 -1612.599611 -1621.488904 -1497.747894
55503    gdb_55504             CC(=N)OC(=O)C(N)=N       2.75894    1.260310    1.072080   2.9998   68.39 -0.2519 -0.0445  0.2074  1170.6622  0.122573 -471.243126 -471.233635 -471.232691 -471.277949  33.914 -1552.071975 -1560.335641 -1569.225561 -1443.544921
55504    gdb_55505             CC(=N)OC(=O)C(N)=O       3.53567    0.987160    0.868030   2.2696   64.49 -0.2525 -0.0514  0.2011  1334.0826  0.110035 -491.145114 -491.135424 -491.134480 -491.181816  33.106 -1502.839502 -1510.089741 -1518.386665 -1402.229101
55505    gdb_55506             CC(=O)C(=N)NC(=O)N       3.59011    0.989500    0.779770   3.0036   68.89 -0.2538 -0.0647  0.1890  1398.2513  0.123310 -471.279085 -471.269446 -471.268502 -471.314449  33.869 -1574.636572 -1582.807366 -1591.697286 -1466.449000
55506    gdb_55507             CC(=O)C(=O)CC(=O)N       3.39055    0.943230    0.769690   3.7344   68.09 -0.2490 -0.0996  0.1495  1427.1727  0.121102 -475.090781 -475.080950 -475.080006 -475.127327  33.970 -1617.349227 -1625.400167 -1634.290087 -1510.263561
55507    gdb_55508             CC(=O)C(=O)NC(=N)N       3.54747    1.006560    0.788830   2.4442   70.88 -0.2384 -0.0791  0.1593  1389.5724  0.123192 -471.272860 -471.263320 -471.262376 -471.307987  33.821 -1570.730328 -1578.963246 -1587.853166 -1462.394037
55508    gdb_55509             CC(=O)C(=O)NC(=O)N       3.57925    0.980180    0.775940   3.7818   65.01 -0.2484 -0.0792  0.1693  1394.6852  0.110483 -491.167309 -491.157617 -491.156673 -491.203205  33.234 -1516.767064 -1524.016048 -1532.312972 -1415.650891
55509    gdb_55510             CC(=O)CC(=O)C(=N)N       3.07530    1.000130    0.837380   3.6699   73.21 -0.2456 -0.0666  0.1790  1381.5834  0.133361 -455.190182 -455.180217 -455.179272 -455.226737  35.087 -1667.453310 -1676.308717 -1685.791006 -1553.635728
55510    gdb_55511             CC(=O)C(=N)NC(=O)C       3.41375    0.975130    0.765710   3.5768   73.33 -0.2422 -0.0768  0.1654  1453.9466  0.133289 -455.201484 -455.191419 -455.190475 -455.237861  34.500 -1674.545417 -1683.338073 -1692.820989 -1560.616138
55511    gdb_55512             CC(=O)NC(=N)C(=O)N       3.39234    0.994390    0.779280   4.1069   69.70 -0.2411 -0.0516  0.1895  1403.3386  0.123211 -471.272310 -471.262576 -471.261632 -471.308145  33.946 -1570.385198 -1578.496379 -1587.386299 -1462.493183
55512    gdb_55513             CC(=O)C(=O)NC(=O)C       3.46591    0.976600    0.769130   3.2595   68.66 -0.2474 -0.0838  0.1636  1435.1437  0.120716 -475.103577 -475.093517 -475.092573 -475.140023  33.702 -1625.378832 -1633.286073 -1642.175993 -1518.230415
55513    gdb_55514             CC(=O)NC(=O)C(=N)N       3.46195    1.004420    0.782380   4.5812   70.02 -0.2480 -0.0491  0.1989  1399.2918  0.122869 -471.279717 -471.269795 -471.268851 -471.315821  34.074 -1575.033157 -1583.026367 -1591.916287 -1467.309942
55514    gdb_55515             CC(=O)NC(=O)C(=O)N       3.47580    1.001010    0.780970   2.8624   65.07 -0.2489 -0.0612  0.1877  1382.4071  0.111202 -491.181100 -491.171608 -491.170664 -491.216489  32.754 -1525.421041 -1532.795527 -1541.092451 -1423.986721
55515    gdb_55516           C(C(=O)C(=N)N)C(=O)N       3.39461    0.966510    0.783410   5.1222   69.45 -0.2441 -0.0706  0.1735  1394.0211  0.123530 -471.265222 -471.255736 -471.254791 -471.300731  34.228 -1565.937414 -1574.204218 -1583.093510 -1457.840831
55516    gdb_55517           C(=N)(C(=O)NC(=O)N)N       3.57375    1.008360    0.788920   4.6706   66.28 -0.2517 -0.0413  0.2105  1359.5675  0.112755 -487.343318 -487.333862 -487.332918 -487.378491  33.542 -1466.339186 -1473.735634 -1482.032558 -1364.409134
55517    gdb_55518     NC(=[NH2+])CC(=O)C([O-])=O       1.48793    1.106340    0.786550   0.9173   64.09 -0.1977 -0.0145  0.1832  1471.7898  0.105204 -491.147261 -491.134327 -491.133383 -491.190821  38.814 -1504.186764 -1509.401363 -1517.698287 -1407.879820
55518    gdb_55519     NC(=[NH2+])NC(=N)C([O-])=O       3.53218    1.046570    0.807970   7.5931   67.84 -0.2455 -0.0439  0.2016  1317.6154  0.113503 -487.335141 -487.326412 -487.325468 -487.368811  32.226 -1461.208045 -1469.060692 -1477.357616 -1358.334847
55519    gdb_55520           C(=N)(C(=O)NC(=N)N)N       3.55852    1.026310    0.798320   4.5867   71.48 -0.2265 -0.0464  0.1801  1359.1866  0.125354 -467.446120 -467.436752 -467.435807 -467.480722  34.303 -1518.577428 -1526.917650 -1535.806942 -1409.551504
55520    gdb_55521           C(=O)(C(=O)NC(=N)N)N       3.57945    1.022110    0.796760   3.5185   66.75 -0.2343 -0.0584  0.1759  1342.3727  0.113605 -487.347769 -487.338762 -487.337817 -487.381910  33.032 -1469.132228 -1476.810429 -1485.106725 -1366.554587
55521    gdb_55522           C(=O)(C(=N)NC(=O)N)N       3.55044    1.004960    0.792780   5.8022   65.76 -0.2570 -0.0537  0.2033  1346.9676  0.113635 -487.350082 -487.341041 -487.340097 -487.384379  32.957 -1470.583657 -1478.240522 -1486.537446 -1368.103907
55522    gdb_55523           C(=O)(C(=O)NC(=O)N)N       3.59236    1.005150    0.787440   3.2178   61.41 -0.2496 -0.0532  0.1965  1342.4838  0.100992 -507.244970 -507.235862 -507.234918 -507.279711  32.293 -1416.895869 -1423.622138 -1431.326066 -1321.432298
55523    gdb_55524              CC(=N)NC(=O)C1CC1       4.37843    0.851540    0.758500   5.0742   80.32 -0.2431 -0.0119  0.2312  1534.5302  0.159323 -419.244557 -419.235162 -419.234217 -419.279489  34.089 -1837.907345 -1848.898165 -1859.566446 -1709.956377
55524    gdb_55525              CC(=N)NC(=O)C1CN1       4.45430    0.857960    0.761860   4.0710   76.82 -0.2535 -0.0242  0.2294  1499.6820  0.148229 -435.284157 -435.274946 -435.274002 -435.318923  32.995 -1714.152530 -1724.369632 -1734.445544 -1592.474770
55525    gdb_55526              CC(=N)NC(=O)C1CO1       4.51224    0.848670    0.752990   5.0547   72.88 -0.2512 -0.0305  0.2207  1494.5923  0.134953 -455.156810 -455.147579 -455.146635 -455.191975  32.479 -1646.512080 -1655.828079 -1665.310995 -1531.822260
55526    gdb_55527              CC(=N)NC(=O)N1CC1       3.90056    0.954060    0.803990   4.9371   76.31 -0.2475 -0.0049  0.2426  1430.2565  0.147493 -435.286849 -435.277497 -435.276552 -435.322182  33.140 -1715.841784 -1725.970407 -1736.045692 -1594.519822
55527    gdb_55528              CC(=N)OC(=O)C1CC1       4.32355    0.888150    0.785540   3.6155   75.78 -0.2599 -0.0186  0.2414  1479.0343  0.146163 -439.121290 -439.111982 -439.111037 -439.156530  33.136 -1772.827132 -1782.983992 -1793.059277 -1651.807001
55528    gdb_55529              CC(=N)OC(=O)C1CN1       4.33162    0.898280    0.854210   3.3526   72.06 -0.2638 -0.0197  0.2441  1390.3328  0.134880 -455.154902 -455.145718 -455.144774 -455.190193  32.120 -1645.314793 -1654.660284 -1664.143200 -1530.704039
55529    gdb_55530              CC(=N)OC(=O)C1CO1       3.01611    1.129260    0.873920   3.0079   67.53 -0.2677 -0.0360  0.2317  1300.1432  0.121804 -475.033238 -475.024113 -475.023169 -475.068503  31.556 -1581.240476 -1589.734438 -1598.624358 -1473.350971
55530    gdb_55531              CC(=N)OC(=O)N1CC1       3.70992    1.029330    0.834050   4.1454   72.22 -0.2609 -0.0055  0.2554  1366.3342  0.134547 -455.161475 -455.152289 -455.151345 -455.196572  32.110 -1649.439409 -1658.783646 -1668.266562 -1534.706919
55531    gdb_55532              CC(=O)CC(=O)C1CC1       4.09504    0.826430    0.771470   3.5888   78.42 -0.2423 -0.0241  0.2182  1529.4547  0.156336 -423.057372 -423.047541 -423.046597 -423.094102  34.570 -1881.322183 -1892.040036 -1902.708944 -1754.859666
55532    gdb_55533              CC(=O)CC(=O)C1CN1       3.18250    0.991290    0.880670   2.4925   75.30 -0.2562 -0.0510  0.2052  1366.5027  0.145705 -439.097273 -439.087731 -439.086787 -439.133351  33.249 -1757.756248 -1767.766272 -1777.842184 -1637.261970
55533    gdb_55534              CC(=O)CC(=O)C1CO1       2.12734    1.494130    1.127660   0.5311   69.62 -0.2478 -0.0463  0.2015  1131.5090  0.132383 -458.970525 -458.961042 -458.960097 -459.005908  32.944 -1690.491676 -1699.650170 -1709.132458 -1576.298843
55534    gdb_55535              CC(=O)CC(=O)N1CC1       3.36889    0.981460    0.835320   3.1539   76.02 -0.2451 -0.0262  0.2190  1399.5887  0.145174 -439.103603 -439.093978 -439.093033 -439.139936  33.383 -1761.728380 -1771.686320 -1781.761605 -1641.394117
55535    gdb_55536              CC(=O)NC(=N)C1CC1       3.27836    0.998000    0.818220   0.6659   80.57 -0.2478 -0.0140  0.2338  1435.9985  0.158974 -419.240216 -419.230602 -419.229658 -419.276448  34.197 -1835.183328 -1846.036724 -1856.705632 -1708.048123
55536    gdb_55537              CC(=O)NC(=N)C1CN1       3.73868    0.909270    0.763910   3.8250   75.89 -0.2384 -0.0158  0.2226  1481.6397  0.147145 -435.266908 -435.257230 -435.256286 -435.303330  33.624 -1703.328627 -1713.252682 -1723.328594 -1582.690022
55537    gdb_55538              CC(=O)NC(=N)C1CO1       3.30863    1.069050    0.852430   2.3401   72.37 -0.2589 -0.0195  0.2394  1336.4876  0.135010 -455.163160 -455.153865 -455.152921 -455.198619  32.434 -1650.496762 -1659.772600 -1669.255516 -1535.991430
55538    gdb_55539              CC(=O)NC(=N)N1CC1       2.99185    1.222610    0.903970   1.2371   76.59 -0.2361 -0.0026  0.2334  1287.5483  0.147196 -435.279781 -435.270376 -435.269431 -435.315017  33.315 -1711.406551 -1721.501916 -1731.577200 -1590.023720
55539    gdb_55540              CC(=O)NC(=O)C1CC1       4.41286    0.842260    0.752110   5.7463   76.32 -0.2412 -0.0203  0.2210  1530.0081  0.146148 -439.137108 -439.127517 -439.126573 -439.173019  33.591 -1782.753069 -1792.732345 -1802.808257 -1662.153997
55540    gdb_55541              CC(=O)NC(=O)C1CN1       4.48856    0.849720    0.756340   5.0669   72.82 -0.2525 -0.0318  0.2207  1493.4939  0.135105 -455.176959 -455.167580 -455.166635 -455.212572  32.470 -1659.155759 -1668.378886 -1677.861175 -1544.747063
55541    gdb_55542              CC(=O)NC(=O)C1CO1       4.55169    0.839450    0.746740   5.8993   68.85 -0.2498 -0.0372  0.2125  1489.5834  0.121791 -475.049268 -475.039851 -475.038907 -475.085361  31.981 -1591.299446 -1599.610175 -1608.500095 -1483.929518
55542    gdb_55543              CC(=O)NC(=O)N1CC1       3.92922    0.942890    0.804930   5.3959   72.35 -0.2478 -0.0150  0.2328  1419.5581  0.134493 -455.180427 -455.170952 -455.170008 -455.216363  32.550 -1661.331960 -1670.494846 -1679.977762 -1547.125950
55543    gdb_55544              C1CC1C(=O)NC(=N)N       4.53777    0.867630    0.773590   3.5113   77.89 -0.2252 -0.0070  0.2181  1474.4211  0.148646 -435.305818 -435.296776 -435.295832 -435.340288  33.748 -1727.745003 -1738.068153 -1748.144065 -1605.881500
55544    gdb_55545              NC(=N)NC(=O)C1CN1       4.62491    0.872910    0.777240   1.8643   74.44 -0.2330 -0.0202  0.2128  1440.5114  0.137573 -451.345132 -451.336277 -451.335333 -451.379347  32.679 -1603.810720 -1613.362035 -1622.844951 -1488.164576
55545    gdb_55546              NC(=N)NC(=O)C1CO1       4.65449    0.872350    0.772510   1.3354   70.79 -0.2367 -0.0231  0.2136  1429.3191  0.124528 -471.221821 -471.213027 -471.212083 -471.256182  31.906 -1538.702896 -1547.403936 -1556.293856 -1429.885933
55546    gdb_55547              C1CC1C(=O)CC(=O)N       4.30251    0.831510    0.756550   3.3257   75.19 -0.2421 -0.0318  0.2103  1504.2636  0.146914 -439.133218 -439.124004 -439.123060 -439.168866  33.373 -1780.312059 -1790.527906 -1800.603818 -1659.547952
55547    gdb_55548              NC(=O)CC(=O)C1CN1       4.28559    0.847110    0.768830   2.7120   72.30 -0.2508 -0.0474  0.2034  1459.1823  0.135901 -455.171860 -455.162848 -455.161904 -455.207250  32.308 -1655.956090 -1665.409514 -1674.892430 -1541.407460
55548    gdb_55549              NC(=O)CC(=O)C1CO1       3.19781    1.003420    0.819490   3.6032   67.41 -0.2483 -0.0505  0.1977  1353.8861  0.122750 -475.046838 -475.037903 -475.036959 -475.081928  31.816 -1589.774599 -1598.387787 -1607.277707 -1481.775280
55549    gdb_55550              C1CN1C(=O)CC(=O)N       3.31168    1.011480    0.852920   2.7920   71.29 -0.2455 -0.0138  0.2317  1343.9131  0.135578 -455.180098 -455.171056 -455.170112 -455.215358  32.324 -1661.125510 -1670.560107 -1680.043023 -1546.495303
55550    gdb_55551              C1CC1C(=N)NC(=O)N       3.95494    0.908670    0.773410   4.0768   75.50 -0.2471  0.0021  0.2492  1454.0609  0.148692 -435.311553 -435.302400 -435.301456 -435.346630  33.571 -1731.343767 -1741.597264 -1751.673176 -1609.861162
55551    gdb_55552              NC(=O)NC(=N)C1CN1       2.39258    1.408660    0.949160   3.3086   73.60 -0.2373 -0.0106  0.2267  1212.4709  0.137914 -451.340189 -451.331259 -451.330314 -451.374658  32.696 -1600.708943 -1610.213194 -1619.695483 -1485.222187
55552    gdb_55553              NC(=O)NC(=N)C1CO1       3.33772    1.093550    0.864490   3.1912   68.62 -0.2540 -0.0026  0.2514  1285.9340  0.124812 -471.226176 -471.217334 -471.216390 -471.260491  32.003 -1541.435698 -1550.106617 -1558.996537 -1432.589869
55553    gdb_55554              C1CC1C(=O)NC(=O)N       4.57756    0.845610    0.760960   5.9396   72.51 -0.2461 -0.0052  0.2409  1485.1076  0.135953 -455.200206 -455.191039 -455.190095 -455.235415  33.030 -1673.743461 -1683.099620 -1692.582536 -1559.081251
55554    gdb_55555              NC(=O)NC(=O)C1CN1       4.66710    0.853890    0.762170   5.8171   69.05 -0.2574 -0.0170  0.2403  1450.6679  0.124940 -471.240120 -471.231162 -471.230218 -471.275001  31.913 -1550.185683 -1558.783812 -1567.673732 -1441.695025
55555    gdb_55556              NC(=O)NC(=O)C1CO1       3.13347    1.073910    0.844100   5.5352   63.98 -0.2510 -0.0177  0.2333  1303.9233  0.112015 -491.119240 -491.110408 -491.109463 -491.153904  31.236 -1486.603334 -1494.391976 -1502.688272 -1384.714070
55556    gdb_55557              C1CN1C(=O)NC(=O)N       4.06472    0.941010    0.826370   5.1731   68.45 -0.2522  0.0010  0.2533  1371.8717  0.124390 -471.243669 -471.234650 -471.233706 -471.278730  31.955 -1552.412713 -1560.972563 -1569.862483 -1444.035006
55557    gdb_55558      [O-]C(=O)CC(=[NH2+])N1CC1       2.43963    1.013620    0.876540   0.9265   70.31 -0.1981  0.0434  0.2416  1361.1831  0.132855 -455.170441 -455.159918 -455.158974 -455.208630  35.180 -1655.065655 -1663.570912 -1673.053828 -1542.273422
55558    gdb_55559               CC(=N)NC(=O)CC#C       5.21139    0.763660    0.672440   4.8741   77.53 -0.2495 -0.0163  0.2333  1621.7988  0.133328 -418.014374 -418.004321 -418.003377 -418.051794  35.135 -1693.808061 -1702.608875 -1712.091791 -1580.789297
55559    gdb_55560               CC(=N)NC(=O)CC#N       5.26720    0.762480    0.671720   6.7218   72.56 -0.2644 -0.0325  0.2319  1591.3164  0.122997 -434.119758 -434.110073 -434.109129 -434.157232  33.098 -1611.333298 -1619.475855 -1628.365775 -1504.725794
55560    gdb_55561               CC(=N)OC(=O)CC#C       2.87002    0.999050    0.911710   1.9972   72.19 -0.2670 -0.0161  0.2509  1339.4067  0.120453 -437.887146 -437.877274 -437.876330 -437.923875  33.987 -1626.242284 -1634.268124 -1643.158044 -1519.527476
55561    gdb_55562               CC(=N)OC(=O)CC#N       5.22205    0.790880    0.692710   5.0777   68.16 -0.2824 -0.0404  0.2420  1536.5636  0.109906 -453.996932 -453.987418 -453.986474 -454.033041  32.120 -1546.529816 -1553.891124 -1562.188048 -1445.803326
55562    gdb_55563               CC(=O)CC(=O)CC#C       3.21178    0.891890    0.813100   1.9534   76.17 -0.2544 -0.0481  0.2062  1449.5348  0.131011 -421.829821 -421.819629 -421.818685 -421.866600  35.292 -1738.874502 -1747.588720 -1757.071636 -1625.813696
55563    gdb_55564               CC(=O)CC(=O)CC#N       3.40825    0.879490    0.782400   6.1811   71.51 -0.2731 -0.0584  0.2147  1449.2655  0.120609 -437.936478 -437.926637 -437.925693 -437.973700  33.251 -1657.198558 -1665.243851 -1674.133771 -1550.793112
55564    gdb_55565               CC(=O)NC(=N)CC#C       4.09396    0.867890    0.722390   1.3129   78.28 -0.2581 -0.0135  0.2446  1517.8917  0.133547 -418.020620 -418.010622 -418.009678 -418.056839  34.956 -1697.727482 -1706.562809 -1716.045725 -1583.955080
55565    gdb_55566               CC(=O)NC(=N)CC#N       4.09005    0.874510    0.726860   4.6664   73.27 -0.2739 -0.0292  0.2447  1480.8855  0.123173 -434.126927 -434.117294 -434.116350 -434.162957  32.918 -1615.831910 -1624.007097 -1632.897017 -1508.318283
55566    gdb_55567               CC(=O)NC(=O)CC#C       5.31293    0.754350    0.666010   5.7660   73.80 -0.2481 -0.0245  0.2236  1619.0714  0.120213 -437.907249 -437.897052 -437.896108 -437.944431  34.628 -1638.857098 -1646.678997 -1655.568917 -1532.426551
55567    gdb_55568               CC(=O)NC(=O)CC#N       5.35730    0.753680    0.666200   7.9977   68.79 -0.2646 -0.0402  0.2244  1587.2168  0.109923 -454.012623 -454.002810 -454.001866 -454.049585  32.575 -1556.376060 -1563.549743 -1571.846667 -1456.184835
55568    gdb_55569               C#CCC(=O)NC(=N)N       2.66957    1.113810    0.791520   2.9846   74.27 -0.2289 -0.0111  0.2179  1368.3431  0.123197 -434.081438 -434.071988 -434.071044 -434.116647  34.424 -1587.287153 -1595.577174 -1604.467094 -1479.258341
55569    gdb_55570             C(C#N)C(=O)NC(=N)N       5.34645    0.778560    0.687130   3.7877   70.16 -0.2430 -0.0292  0.2138  1527.1207  0.112410 -450.180709 -450.171397 -450.170452 -450.216686  32.800 -1500.976428 -1508.463865 -1516.760162 -1399.806917
55570    gdb_55571               C#CCC(=O)CC(=O)N       4.67387    0.763270    0.688410   1.9925   72.90 -0.2506 -0.0376  0.2130  1567.7529  0.121221 -437.904127 -437.894475 -437.893531 -437.940046  34.325 -1636.898015 -1645.061907 -1653.951827 -1529.674924
55571    gdb_55572             C(C#N)C(=O)CC(=O)N       3.46744    0.890620    0.781410   6.9039   67.68 -0.2734 -0.0442  0.2293  1410.4349  0.110698 -454.009232 -453.999698 -453.998754 -454.045226  32.729 -1554.248177 -1561.596935 -1569.893859 -1453.449523
55572    gdb_55573               C#CCC(=N)NC(=O)N       4.12912    0.879890    0.729640   2.3516   74.55 -0.2531  0.0053  0.2584  1469.9057  0.123309 -434.083508 -434.073928 -434.072984 -434.118725  34.579 -1588.586097 -1596.794542 -1605.684462 -1480.562305
55573    gdb_55574             C(C#N)C(=N)NC(=O)N       4.12507    0.887380    0.734470   5.7208   69.59 -0.2684 -0.0106  0.2578  1432.4014  0.112897 -450.190250 -450.181008 -450.180064 -450.225323  32.594 -1506.963491 -1514.494854 -1522.791778 -1405.226712
55574    gdb_55575               C#CCC(=O)NC(=O)N       2.57364    1.121220    0.790680   5.8494   69.52 -0.2494 -0.0097  0.2397  1357.1465  0.110601 -453.976624 -453.967073 -453.966129 -454.012488  33.693 -1533.786363 -1541.124453 -1549.421377 -1432.906134
55575    gdb_55576             C(C#N)C(=O)NC(=O)N       2.62334    1.122560    0.794920   2.6451   64.74 -0.2660 -0.0249  0.2410  1326.0899  0.100163 -470.082195 -470.072965 -470.072020 -470.117788  31.806 -1451.428945 -1458.079285 -1465.782585 -1356.756034
55576    gdb_55577               CC(=N)NC(=O)CC=O       3.78062    0.772980    0.686180   3.7032   73.28 -0.2529 -0.0421  0.2108  1614.5257  0.133792 -455.195528 -455.185712 -455.184768 -455.231916  33.714 -1670.807973 -1679.756879 -1689.239795 -1556.885597
55577    gdb_55578               CC(=N)NC(=O)NC=N       4.94319    0.751390    0.654910   3.4561   77.27 -0.2552 -0.0197  0.2355  1657.7954  0.136021 -451.383073 -451.373349 -451.372404 -451.418464  33.976 -1627.619039 -1636.625048 -1646.107337 -1512.710846
55578    gdb_55579               CC(=N)NC(=O)NC=O       4.98755    0.803140    0.694750   7.2722   70.99 -0.2531 -0.0319  0.2211  1549.5786  0.123006 -471.268844 -471.259070 -471.258126 -471.305581  33.208 -1568.210252 -1576.296333 -1585.186253 -1460.884250
55579    gdb_55580               CC(=N)NC(=O)OC=N       4.90907    0.781400    0.676940   1.8294   71.91 -0.2665 -0.0252  0.2413  1596.9048  0.123430 -471.257720 -471.248277 -471.247333 -471.292945  32.518 -1561.229842 -1569.523628 -1578.413548 -1452.955046
55580    gdb_55581               CC(=N)OC(=O)CC=O       4.30991    0.763190    0.740210   2.4454   68.41 -0.2635 -0.0369  0.2267  1537.1144  0.120232 -475.067157 -475.057300 -475.056355 -475.104187  32.925 -1602.524954 -1610.559579 -1619.448872 -1495.743003
55581    gdb_55582               CC(=N)OC(=O)NC=N       4.90281    0.841330    0.721320   5.6592   71.17 -0.2591 -0.0222  0.2368  1514.6543  0.122983 -471.250635 -471.241064 -471.240119 -471.286435  32.718 -1556.783941 -1564.997406 -1573.886698 -1448.869963
55582    gdb_55583               CC(=N)OC(=O)NC=O       4.06387    0.946160    0.771130   6.9602   66.82 -0.2615 -0.0353  0.2262  1400.9558  0.110428 -491.150274 -491.141081 -491.140137 -491.185503  31.309 -1506.077448 -1513.639559 -1521.936483 -1404.542727
55583    gdb_55584               CC(=O)CC(=N)NC=O       3.64064    0.911970    0.766030   4.2630   72.48 -0.2505 -0.0414  0.2091  1455.4238  0.134528 -455.203122 -455.193655 -455.192711 -455.238622  33.039 -1675.573277 -1684.741183 -1694.224099 -1561.093672
55584    gdb_55585               CC(=O)CC(=O)CC=O       3.39746    0.831840    0.745980   3.9665   71.06 -0.2514 -0.0553  0.1961  1518.3209  0.130906 -459.008588 -458.998374 -458.997430 -459.046386  34.120 -1714.376551 -1723.076336 -1732.559252 -1601.699152
55585    gdb_55586               CC(=O)CC(=O)NC=N       2.89404    0.958550    0.745680   3.0762   74.91 -0.2549 -0.0392  0.2157  1493.2304  0.134248 -455.207307 -455.197644 -455.196700 -455.243167  33.442 -1678.199402 -1687.244317 -1696.727233 -1563.945701
55586    gdb_55587               CC(=O)CC(=O)NC=O       3.67120    0.900460    0.751600   5.6691   69.37 -0.2487 -0.0474  0.2013  1459.5754  0.121494 -475.096088 -475.086533 -475.085589 -475.131890  32.513 -1620.679417 -1628.903550 -1637.793470 -1513.126884
55587    gdb_55588               CC(=O)CC(=O)OC=N       4.21269    0.784070    0.707590   2.7689   70.38 -0.2596 -0.0404  0.2192  1562.9521  0.120897 -475.073171 -475.063388 -475.062444 -475.110401  32.782 -1606.298793 -1614.379854 -1623.269774 -1499.642344
55588    gdb_55589               CC(=O)NC(=N)CC=O       2.51042    1.088600    0.822040   3.5766   73.72 -0.2514 -0.0340  0.2174  1383.8324  0.133746 -455.196533 -455.186561 -455.185617 -455.233501  33.696 -1671.438620 -1680.289634 -1689.772550 -1557.880199
55589    gdb_55590               CC(=O)NC(=N)NC=O       2.54694    1.203050    0.821270   4.8061   71.09 -0.2417 -0.0341  0.2076  1327.1668  0.123294 -471.269752 -471.260257 -471.259313 -471.305506  32.657 -1568.780030 -1577.041186 -1585.931106 -1460.837187
55590    gdb_55591               CC(=O)NC(=O)CC=O       3.80651    0.766510    0.680800   4.7575   69.42 -0.2513 -0.0427  0.2086  1607.9606  0.120669 -475.088281 -475.078296 -475.077352 -475.125549  33.207 -1615.780454 -1623.734758 -1632.624678 -1509.147850
55591    gdb_55592               CC(=O)NC(=O)NC=N       4.94315    0.792480    0.701630   7.5939   71.58 -0.2459 -0.0221  0.2238  1563.7392  0.122528 -471.261580 -471.251595 -471.250651 -471.298183  33.578 -1563.652027 -1571.605703 -1580.495623 -1456.241939
55592    gdb_55593               CC(=O)NC(=O)NC=O       4.98460    0.792370    0.698090   8.0500   66.75 -0.2547 -0.0363  0.2184  1538.4070  0.110114 -491.161716 -491.151937 -491.150993 -491.198195  32.502 -1513.257406 -1520.451797 -1528.748721 -1412.507071
55593    gdb_55594               CC(=O)NC(=O)OC=N       4.91942    0.777860    0.674480   2.8181   67.81 -0.2675 -0.0323  0.2352  1585.6569  0.110445 -491.152085 -491.142509 -491.141565 -491.188028  31.925 -1507.213867 -1514.535642 -1522.832566 -1406.127187
55594    gdb_55595             C(C=O)C(=O)NC(=N)N       3.99075    0.780130    0.692830   1.5252   70.75 -0.2369 -0.0430  0.1939  1562.7952  0.123133 -471.256409 -471.246935 -471.245991 -471.292251  33.417 -1560.407178 -1568.681511 -1577.571431 -1452.519555
55595    gdb_55596             C(=N)NC(=O)NC(=N)N       5.01725    0.822020    0.714830   5.0474   73.23 -0.2276 -0.0164  0.2112  1509.2534  0.125021 -467.429646 -467.420171 -467.419227 -467.464913  33.756 -1508.239844 -1516.512923 -1525.402843 -1399.631214
55596    gdb_55597             C(=O)NC(=O)NC(=N)N       5.06475    0.827340    0.713950   2.8745   68.74 -0.2381 -0.0282  0.2099  1480.2289  0.112836 -487.334152 -487.324944 -487.324000 -487.369281  32.448 -1460.587438 -1468.139509 -1476.436433 -1358.629776
55597    gdb_55598               NC(=N)NC(=O)OC=N       5.19623    0.790710    0.687460   1.8254   69.40 -0.2386 -0.0221  0.2165  1540.2338  0.112713 -487.317451 -487.308316 -487.307372 -487.352184  32.305 -1450.107411 -1457.705290 -1466.002214 -1347.901255
55598    gdb_55599             C(C(=O)N)C(=N)NC=O       3.58844    0.940560    0.785130   5.0093   68.71 -0.2480 -0.0187  0.2293  1392.9388  0.124716 -471.277098 -471.267945 -471.267001 -471.311933  32.412 -1573.389711 -1581.865475 -1590.755395 -1464.870187
55599    gdb_55600             C(C=O)C(=O)CC(=O)N       3.51449    0.833100    0.732270   5.3788   67.39 -0.2469 -0.0376  0.2094  1496.1184  0.120841 -475.081118 -475.071136 -475.070192 -475.118244  33.679 -1611.285607 -1619.241794 -1628.131714 -1504.563897
55600    gdb_55601             C(C(=O)N)C(=O)NC=N       4.29143    0.763050    0.682460   2.3972   71.90 -0.2525 -0.0351  0.2175  1583.9164  0.124656 -471.279895 -471.270693 -471.269749 -471.315202  32.607 -1575.144854 -1583.589870 -1592.479790 -1466.921514
55601    gdb_55602             C(C(=O)N)C(=O)NC=O       4.30471    0.817460    0.727520   2.5508   65.72 -0.2553 -0.0489  0.2064  1474.1874  0.111712 -491.166242 -491.157061 -491.156117 -491.201866  31.813 -1516.097512 -1523.667153 -1531.964077 -1414.810657
55602    gdb_55603               NC(=O)CC(=O)OC=N       4.70437    0.766150    0.681010   3.6800   66.72 -0.2570 -0.0414  0.2156  1560.8300  0.111144 -491.148598 -491.139314 -491.138370 -491.184542  31.913 -1505.025743 -1512.530751 -1520.827675 -1403.939691
55603    gdb_55604             C(C=O)C(=N)NC(=O)N       2.59167    1.098410    0.823360   4.8362   70.10 -0.2472 -0.0275  0.2196  1342.7696  0.123537 -471.259952 -471.250418 -471.249474 -471.295812  33.327 -1562.630442 -1570.867125 -1579.757045 -1454.754115
55604    gdb_55605             C(=O)NC(=N)NC(=O)N       2.63210    1.200600    0.830170   4.5956   67.29 -0.2458 -0.0298  0.2160  1291.6413  0.113161 -487.332632 -487.323583 -487.322639 -487.367552  32.130 -1459.633625 -1467.285469 -1475.582393 -1357.544813
55605    gdb_55606             C(C=O)C(=O)NC(=O)N       4.00038    0.769590    0.680580   4.7559   65.58 -0.2543 -0.0381  0.2162  1567.7480  0.110528 -491.151741 -491.142179 -491.141235 -491.188374  32.625 -1506.998004 -1514.328564 -1522.625488 -1406.344305
55606    gdb_55607             C(=N)NC(=O)NC(=O)N       2.67343    1.196920    0.829790   6.5359   66.70 -0.2489 -0.0223  0.2266  1294.7313  0.113647 -487.346367 -487.337394 -487.336450 -487.381016  31.875 -1468.252461 -1475.951996 -1484.248920 -1365.993594
55607    gdb_55608             C(=O)NC(=O)NC(=O)N       5.13756    0.791740    0.713970   7.8857   62.90 -0.2593 -0.0280  0.2313  1488.1789  0.100080 -507.225173 -507.215882 -507.214938 -507.260574  31.853 -1404.473074 -1411.084508 -1418.788436 -1309.423658
55608    gdb_55609               NC(=O)NC(=O)OC=N       5.16774    0.779210    0.680160   3.5265   63.98 -0.2717 -0.0184  0.2533  1542.5617  0.100290 -507.215316 -507.206159 -507.205215 -507.250491  31.416 -1398.287717 -1404.983238 -1412.687166 -1303.096485
55609    gdb_55610       [O-]C(=O)CC(=[NH2+])NC=N       2.56813    0.807500    0.687890   1.8089   72.61 -0.1869  0.0089  0.1958  1601.2423  0.121714 -471.265985 -471.255249 -471.254305 -471.304879  35.682 -1566.416204 -1573.898621 -1582.788541 -1460.443739
55610    gdb_55611       CC(=[NH2+])N[C-](C#N)C#N       2.29720    1.207510    0.879380  11.1762   86.37 -0.1848 -0.0488  0.1360  1289.1141  0.111769 -412.993011 -412.983390 -412.982446 -413.027763  33.983 -1519.870096 -1527.164261 -1535.461185 -1418.187910
55611    gdb_55612               CC(=N)OC(C#C)C#C       2.27938    1.159950    0.892520   1.5009   79.08 -0.2628  0.0065  0.2692  1339.7017  0.119798 -400.676016 -400.666017 -400.665072 -400.712008  35.417 -1630.432162 -1638.378936 -1647.268228 -1523.510903
55612    gdb_55613               CC(=N)OC(C#C)C#N       2.35529    1.168170    0.898420   4.3642   74.01 -0.2815 -0.0136  0.2679  1306.6842  0.109442 -416.780902 -416.771275 -416.770331 -416.816568  33.340 -1547.644899 -1554.935927 -1563.232851 -1446.896447
55613    gdb_55614               CC(=O)CC(C#C)C#C       2.42555    1.044700    0.842240   2.6055   80.35 -0.2502 -0.0192  0.2310  1406.8278  0.130668 -384.638569 -384.628232 -384.627288 -384.674810  36.563 -1755.538004 -1764.161860 -1773.644776 -1642.395621
55614    gdb_55615               CC(=O)CC(C#C)C#N       2.48932    1.046130    0.844390   4.9801   75.52 -0.2657 -0.0324  0.2333  1381.4167  0.120383 -400.745241 -400.735266 -400.734322 -400.781304  34.450 -1673.871472 -1681.833307 -1690.723227 -1566.994767
55615    gdb_55616               CC(=O)NC(C#C)C#C       2.26545    1.077230    0.854090   3.2507   78.73 -0.2524  0.0154  0.2678  1390.3700  0.119905 -400.704017 -400.693657 -400.692713 -400.741337  35.941 -1648.003041 -1655.723285 -1664.613205 -1541.915115
55616    gdb_55617               CC(=O)OC(C#C)C#C       2.24941    1.143810    0.892710   1.5834   74.94 -0.2711 -0.0017  0.2694  1331.3749  0.107355 -420.580889 -420.570885 -420.569941 -420.617893  34.491 -1583.010052 -1590.065135 -1598.362059 -1483.461396
55617    gdb_55618               CC(=O)OC(C#C)C#N       2.28157    1.143400    0.897150   3.6693   69.91 -0.2930 -0.0229  0.2701  1304.4299  0.096947 -436.684391 -436.674764 -436.673820 -436.720878  32.444 -1499.354317 -1505.756791 -1513.460719 -1405.858613
55618    gdb_55619       NC(=[NH2+])C[C-](C#N)C#N       1.81470    1.796820    1.063770   8.3465   82.02 -0.1865 -0.0500  0.1365  1110.8616  0.112749 -412.996653 -412.987291 -412.986347 -413.031252  33.588 -1522.155484 -1529.612173 -1537.909097 -1420.377289
55619    gdb_55620       NC(=[NH2+])N[C-](C#N)C#N       2.16585    1.197610    0.906560  12.6543   74.90 -0.1827 -0.0271  0.1557  1271.0404  0.100566 -429.054052 -429.044454 -429.043510 -429.089318  33.774 -1409.569702 -1415.989119 -1423.693047 -1314.587429
55620    gdb_55621       NC(=[NH2+])O[C-](C#N)C#N       2.17300    1.249910    0.935930  12.3358   71.14 -0.1940 -0.0280  0.1660  1227.3369  0.086999 -448.918162 -448.908668 -448.907724 -448.953423  32.764 -1336.568442 -1342.164567 -1349.275499 -1248.320596
55621    gdb_55622               C#CC(CC(=O)N)C#C       2.47195    1.058590    0.866260   3.5011   76.69 -0.2516  0.0179  0.2696  1351.4932  0.120762 -400.710002 -400.699919 -400.698974 -400.745885  36.059 -1651.758683 -1659.652746 -1668.542038 -1544.769026
55622    gdb_55623               NC(=O)CC(C#C)C#N       2.52936    1.055730    0.868920   4.9011   71.87 -0.2670  0.0032  0.2702  1328.4320  0.110497 -416.816824 -416.807149 -416.806205 -416.852417  33.919 -1570.186278 -1577.447184 -1585.744108 -1469.392017
55623    gdb_55624               C#CC(C#C)NC(=O)N       2.31761    1.090480    0.864030   3.4759   74.46 -0.2564  0.0167  0.2731  1345.6644  0.109832 -416.765485 -416.755701 -416.754757 -416.800915  35.348 -1537.970593 -1545.163101 -1553.460025 -1437.074049
55624    gdb_55625               NC(=O)NC(C#C)C#N       2.36937    1.090490    0.869190   5.3148   69.50 -0.2732 -0.0036  0.2697  1317.0712  0.099365 -432.870815 -432.861356 -432.860412 -432.906045  33.391 -1455.461945 -1461.969213 -1469.673141 -1360.817272
55625    gdb_55626               C#CC(C#C)OC(=O)N       2.28884    1.156520    0.900200   2.3494   70.84 -0.2702  0.0013  0.2714  1291.7887  0.097117 -436.645595 -436.635950 -436.635005 -436.681254  34.171 -1475.009478 -1481.400657 -1489.103957 -1380.994197
55626    gdb_55627               NC(=O)OC(C#C)C#N       2.32246    1.156650    0.905300   4.1658   65.84 -0.2911 -0.0195  0.2716  1264.3241  0.086612 -452.749741 -452.740394 -452.739450 -452.785225  32.187 -1391.757859 -1397.446855 -1404.557787 -1304.010138
55627    gdb_55628              CC(=N)OC(C)(C)C#C       2.70036    1.126370    0.968200   1.0753   82.89 -0.2575  0.0274  0.2849  1324.2292  0.166446 -403.129146 -403.118451 -403.117507 -403.164500  39.292 -1914.090075 -1925.154314 -1936.416218 -1780.026542
55628    gdb_55629              CC(=N)OC(C)(C)C#N       2.71142    1.131800    0.974330   3.9961   77.56 -0.2785  0.0116  0.2900  1295.4918  0.156076 -419.236341 -419.225973 -419.225028 -419.271554  37.282 -1832.751731 -1843.131985 -1853.800265 -1704.977094
55629    gdb_55630              CC(=O)CC(C)(C)C#C       2.80580    1.002590    0.889200   2.1709   85.04 -0.2461 -0.0175  0.2286  1417.1252  0.177358 -387.087227 -387.076095 -387.075151 -387.124581  40.270 -2036.389697 -2048.068894 -2059.923794 -1897.203808
55630    gdb_55631              CC(=O)CC(C)(C)C#N       2.82301    1.005390    0.893920   3.2101   79.68 -0.2619 -0.0309  0.2310  1387.5549  0.167194 -403.196281 -403.185525 -403.184581 -403.232889  38.164 -1956.217892 -1967.243853 -1978.505757 -1822.941255
55631    gdb_55632              CC(=O)CC(C)(O)C#C       2.29682    1.189850    1.072420   3.5412   77.26 -0.2541 -0.0273  0.2268  1267.8325  0.154356 -423.018484 -423.008066 -423.007121 -423.054060  38.178 -1856.919613 -1867.269119 -1877.937399 -1729.732951
55632    gdb_55633              CC(=O)CC(C)(O)C#N       2.34831    1.185210    1.077810   5.1652   72.43 -0.2735 -0.0417  0.2318  1244.8105  0.143919 -439.126212 -439.116104 -439.115159 -439.161665  36.152 -1775.915731 -1785.570584 -1795.645869 -1655.029260
55633    gdb_55634              CC(=O)NC(C)(C)C#C       2.74034    1.077170    0.934440   2.9880   82.28 -0.2434  0.0273  0.2707  1352.5537  0.166705 -403.156661 -403.145614 -403.144670 -403.194174  39.708 -1931.355985 -1942.199341 -1953.461245 -1798.647244
55634    gdb_55635              CC(=O)NC(C)(C)C#N       2.76085    1.080500    0.940210   1.8304   76.96 -0.2594  0.0104  0.2697  1323.3271  0.156291 -419.263149 -419.252426 -419.251482 -419.299681  37.768 -1849.573992 -1859.731481 -1870.400389 -1722.627039
55635    gdb_55636              CC(=O)OC(C)(C)C#C       2.76251    1.124210    0.974580   1.4034   78.42 -0.2654  0.0121  0.2774  1300.6889  0.154039 -423.035503 -423.024833 -423.023889 -423.071228  38.388 -1867.599188 -1877.790562 -1888.459470 -1740.506026
55636    gdb_55637              CC(=O)OC(C)(C)C#N       2.77364    1.129550    0.980740   2.3716   73.21 -0.2837 -0.0047  0.2790  1272.0945  0.143659 -439.141672 -439.131336 -439.130392 -439.177216  36.381 -1785.617020 -1795.128801 -1805.204714 -1664.787652
55637    gdb_55638              CC(C)(CC(=O)N)C#C       2.87978    1.014450    0.901010   3.2742   81.40 -0.2492  0.0240  0.2732  1369.8490  0.167034 -403.159051 -403.147952 -403.147008 -403.196964  40.008 -1932.855732 -1943.666457 -1954.928361 -1800.397995
55638    gdb_55639              CC(C)(CC(=O)N)C#N       2.89619    1.018290    0.906460   4.2168   76.07 -0.2642  0.0101  0.2743  1339.5391  0.156996 -419.268320 -419.257697 -419.256753 -419.305279  37.839 -1852.818841 -1863.039080 -1873.707989 -1726.139835
55639    gdb_55640              CC(C)(C#C)NC(=O)N       2.81470    1.085500    0.944970   3.0984   78.30 -0.2485  0.0403  0.2889  1310.6592  0.156648 -419.218023 -419.207585 -419.206641 -419.252824  39.084 -1821.257021 -1831.593349 -1842.262258 -1693.223850
55640    gdb_55641              CC(C)(C#N)NC(=O)N       2.83946    1.088570    0.951160   2.6691   73.07 -0.2652  0.0214  0.2866  1281.1511  0.146267 -435.325006 -435.314895 -435.313951 -435.359646  37.093 -1739.785645 -1749.437989 -1759.513901 -1618.028819
55641    gdb_55642              CC(C)(C#C)OC(=O)N       2.84848    1.131510    0.984800   1.9600   74.58 -0.2657  0.0352  0.3009  1260.5944  0.143852 -439.100257 -439.089984 -439.089040 -439.134995  37.979 -1759.628735 -1769.180049 -1779.255961 -1638.293595
55642    gdb_55643              CC(C)(C#N)OC(=O)N       2.85829    1.137960    0.991510   2.9464   69.40 -0.2828  0.0171  0.3000  1231.4455  0.133338 -455.207016 -455.196976 -455.196032 -455.241739  36.090 -1678.016797 -1686.825141 -1696.308057 -1563.049618
55643    gdb_55644              CC(N)(CC(N)=O)C#N       2.97110    1.023110    0.931880   4.5079   73.40 -0.2493  0.0114  0.2607  1294.8287  0.147155 -435.314608 -435.304743 -435.303799 -435.349381  36.345 -1733.260807 -1743.067517 -1753.143429 -1611.587439
55644    gdb_55645      CC([NH3+])(CC([O-])=O)C#C       3.04168    1.028820    0.942120   5.9192   74.56 -0.2511  0.0158  0.2670  1289.3678  0.145718 -439.090453 -439.080854 -439.079910 -439.124661  35.983 -1753.476637 -1763.450892 -1773.526804 -1631.808917
55645    gdb_55646              CC(O)(CC(N)=O)C#C       2.29241    1.240150    1.103130   4.7566   73.84 -0.2558  0.0142  0.2700  1211.1405  0.144461 -439.091538 -439.081425 -439.080481 -439.126509  37.573 -1754.157484 -1763.809200 -1773.885112 -1632.968553
55646    gdb_55647              CC(O)(CC(N)=O)C#N       2.33822    1.239260    1.110950   5.6075   69.00 -0.2766 -0.0010  0.2756  1186.4659  0.134169 -455.199649 -455.189928 -455.188984 -455.234433  35.416 -1673.393938 -1682.402457 -1691.885373 -1558.465037
55647    gdb_55648              CC(=N)OC(C)(C)C=O       3.05435    1.027580    0.931040   3.2080   76.92 -0.2534 -0.0278  0.2256  1349.5062  0.166259 -440.312053 -440.301225 -440.300281 -440.348657  38.200 -1892.190011 -1903.170164 -1914.432068 -1758.654841
55648    gdb_55649              CC(=O)CC(C)(C)C=O       2.47178    1.080700    0.907460   0.5351   79.30 -0.2464 -0.0235  0.2228  1384.6235  0.177290 -424.268623 -424.257526 -424.256582 -424.306191  39.007 -2013.541467 -2025.241999 -2037.096899 -1874.233841
55649    gdb_55650              CC(=O)CC(C)(O)C=O       2.38982    1.261040    1.129980   2.8495   72.56 -0.2466 -0.0328  0.2138  1205.7865  0.154547 -460.202533 -460.192232 -460.191288 -460.238037  36.878 -1835.736164 -1846.158461 -1856.827369 -1708.248298
55650    gdb_55651              CC(=O)NC(C)(C)C=O       3.05736    0.986480    0.902430   2.8953   76.92 -0.2501 -0.0384  0.2116  1378.4799  0.166437 -440.334997 -440.323910 -440.322966 -440.371964  38.685 -1906.587578 -1917.405205 -1928.667109 -1773.280193
55651    gdb_55652              CC(=O)OC(C)(C)C=O       3.11661    1.027400    0.937680   2.0739   72.52 -0.2598 -0.0349  0.2249  1325.3705  0.153813 -460.217735 -460.206931 -460.205987 -460.254547  37.337 -1845.275556 -1855.382216 -1866.051124 -1718.608472
55652    gdb_55653              CC(C)(CC(=O)N)C=O       2.53041    1.094280    0.920740   1.6938   75.76 -0.2474 -0.0187  0.2287  1337.0868  0.167177 -440.340582 -440.329660 -440.328716 -440.377825  38.656 -1910.092215 -1921.013382 -1932.275286 -1776.958023
55653    gdb_55654              CC(C)(C=O)NC(=O)N       3.10865    0.998900    0.914290   3.4738   73.00 -0.2547 -0.0340  0.2207  1333.3973  0.156509 -456.397022 -456.386564 -456.385620 -456.432511  37.881 -1796.904652 -1807.227803 -1817.896711 -1669.047183
55654    gdb_55655              CC(C)(C=O)OC(=O)N       3.19841    1.036600    0.947930   3.0166   68.85 -0.2579 -0.0317  0.2261  1283.2011  0.143627 -476.282535 -476.272133 -476.271189 -476.318240  36.939 -1737.333968 -1746.803706 -1756.879618 -1616.349605
55655    gdb_55656              CC(O)(CC(N)=O)C=O       2.37844    1.290870    1.131440   3.3766   68.87 -0.2412 -0.0262  0.2149  1170.5835  0.144634 -476.275453 -476.265441 -476.264497 -476.311005  36.181 -1732.889949 -1742.604416 -1752.680328 -1611.809577
55656    gdb_55657               CC(=N)OC(C=O)C#C       2.50896    1.163440    0.950570   1.7107   73.88 -0.2520 -0.0306  0.2214  1277.8826  0.119828 -437.859851 -437.849969 -437.849025 -437.895595  34.182 -1609.114426 -1617.133991 -1626.023911 -1501.781522
55657    gdb_55658               CC(=N)OC(C=O)C#N       2.72111    1.071450    0.847090   4.2193   68.35 -0.2931 -0.0657  0.2275  1334.0349  0.108856 -453.955885 -453.946200 -453.945256 -453.991794  32.483 -1520.772454 -1528.026458 -1536.323382 -1419.920463
55658    gdb_55659               CC(=O)CC(C=O)C#C       2.52954    1.084940    0.787840   5.0010   76.84 -0.2457 -0.0305  0.2152  1414.5866  0.130536 -421.819373 -421.809064 -421.808120 -421.855751  35.494 -1732.318288 -1740.959087 -1750.442003 -1619.005850
55659    gdb_55660               CC(=O)CC(C=O)C#N       2.07229    1.108500    0.843800   2.8721   70.95 -0.2728 -0.0532  0.2196  1381.0799  0.120376 -437.928442 -437.918571 -437.917627 -437.965077  33.146 -1652.155896 -1660.182364 -1669.072284 -1545.382102
55660    gdb_55661               CC(=O)NC(C=O)C#C       2.21068    1.140980    0.871810   1.7873   73.38 -0.2551 -0.0447  0.2104  1348.9598  0.120035 -437.888729 -437.878499 -437.877555 -437.926464  34.563 -1627.235631 -1635.036823 -1643.926743 -1521.152097
55661    gdb_55662               CC(=O)OC(C=O)C#C       2.53309    1.168490    0.949520   2.3882   69.52 -0.2637 -0.0394  0.2243  1258.7221  0.107422 -457.764269 -457.754438 -457.753494 -457.800263  33.279 -1561.406799 -1568.569815 -1576.866739 -1460.968336
55662    gdb_55663               CC(=O)OC(C=O)C#N       2.67682    1.025970    0.867190   4.9611   64.70 -0.2908 -0.0608  0.2300  1328.7897  0.096674 -473.865175 -473.855531 -473.854587 -473.901860  31.450 -1476.122051 -1482.513230 -1490.217158 -1382.494571
55663    gdb_55664               NC(=O)CC(C=O)C#C       2.56621    1.110520    0.800080   6.0908   73.38 -0.2404 -0.0157  0.2246  1361.0111  0.120584 -437.891154 -437.881074 -437.880130 -437.927112  35.060 -1628.757340 -1636.652659 -1645.542579 -1521.558723
55664    gdb_55665               NC(=O)CC(C=O)C#N       2.09997    1.128640    0.859830   3.7098   67.25 -0.2733 -0.0504  0.2229  1330.5042  0.110293 -454.000173 -453.990485 -453.989541 -454.036446  32.772 -1548.563573 -1555.815694 -1564.112618 -1447.939994
55665    gdb_55666               NC(=O)NC(C=O)C#C       2.25315    1.150850    0.883260   2.0871   69.34 -0.2581 -0.0424  0.2157  1306.8470  0.110178 -453.951103 -453.941568 -453.940624 -453.986494  33.792 -1517.771706 -1525.119836 -1533.416760 -1416.594665
55666    gdb_55667               NC(=O)NC(C=O)C#N       2.74525    0.988250    0.841790   6.1217   64.73 -0.2761 -0.0509  0.2251  1339.0922  0.099292 -470.052978 -470.043593 -470.042649 -470.088357  32.216 -1433.095014 -1439.648091 -1447.352019 -1338.287817
55667    gdb_55668               NC(=O)OC(C=O)C#C       2.56313    1.178850    0.957330   2.0755   65.60 -0.2597 -0.0362  0.2235  1222.8464  0.097278 -473.828896 -473.819454 -473.818510 -473.864212  32.805 -1453.356652 -1459.874588 -1467.578516 -1358.870112
55668    gdb_55669               NC(=O)OC(C=O)C#N       2.72223    1.037780    0.874870   5.6822   60.72 -0.2865 -0.0569  0.2296  1287.1461  0.086429 -489.930909 -489.921600 -489.920655 -489.966605  31.120 -1368.766556 -1374.478771 -1381.589075 -1280.895844
55669    gdb_55670               CC(=O)CC(C=O)C=O       2.30235    0.998820    0.800260   3.2981   71.16 -0.2594 -0.0459  0.2135  1446.6050  0.130461 -459.001425 -458.991175 -458.990230 -459.039026  34.050 -1709.881704 -1718.558898 -1728.041187 -1597.080686
55670    gdb_55671               CC(=O)CN(C=N)C=O       2.28465    1.156230    0.925850   1.6445   72.49 -0.2493 -0.0386  0.2106  1290.5086  0.133947 -455.188954 -455.179312 -455.178368 -455.224692  33.379 -1666.682729 -1675.740822 -1685.223738 -1552.352472
55671    gdb_55672               CC(=O)CN(C=O)C=O       3.05500    1.000410    0.865960   7.4700   68.33 -0.2529 -0.0445  0.2084  1347.5992  0.120339 -475.074298 -475.064421 -475.063477 -475.110748  32.881 -1607.005996 -1615.028071 -1623.917991 -1499.860089
55672    gdb_55673             C(C(C=O)C=O)C(=O)N       2.29653    1.025940    0.810740   4.4024   67.38 -0.2559 -0.0419  0.2140  1395.1061  0.120426 -475.073049 -475.063044 -475.062099 -475.110308  33.644 -1606.222237 -1614.163991 -1623.053284 -1499.583985
55673    gdb_55674             C(C(=O)N)N(C=N)C=N       2.27009    1.299910    0.921520   2.1636   74.32 -0.2334 -0.0240  0.2094  1256.8926  0.137212 -451.365408 -451.356199 -451.355255 -451.400234  33.044 -1616.534093 -1625.863269 -1635.346185 -1501.271357
55674    gdb_55675             C(C(=O)N)N(C=N)C=O       2.32351    1.273520    0.909030   3.2834   69.33 -0.2468 -0.0390  0.2078  1244.8464  0.124776 -471.264930 -471.255906 -471.254962 -471.299613  32.078 -1565.754182 -1574.310894 -1583.200814 -1457.139276
55675    gdb_55676             C(C(=O)N)N(C=O)C=O       3.04704    1.029670    0.877900   8.6145   64.70 -0.2492 -0.0326  0.2167  1294.4439  0.110191 -491.145381 -491.135666 -491.134722 -491.181530  32.563 -1503.007047 -1510.241598 -1518.538522 -1402.049634
55676    gdb_55677       [O-]C(=O)CN(C=N)C=[NH2+]       2.48044    1.237680    0.907920   4.6928   70.61 -0.2482 -0.0401  0.2081  1248.3515  0.125030 -471.246288 -471.237637 -471.236693 -471.280374  30.892 -1554.056159 -1562.846933 -1571.736853 -1445.066631
55677    gdb_55678               CC(=N)OC1(C)CCC1       3.10058    1.050480    1.025110   2.3986   83.09 -0.2548  0.0360  0.2908  1333.0227  0.192701 -404.357078 -404.347265 -404.346320 -404.391634  36.944 -2056.776837 -2070.171644 -2082.618912 -1908.841590
55678    gdb_55679               CC(=N)OC1(C)COC1       3.10946    1.077370    1.058300   2.8539   76.03 -0.2440  0.0240  0.2680  1269.7031  0.168993 -440.278286 -440.268668 -440.267724 -440.312961  35.070 -1871.000915 -1882.740353 -1894.002257 -1736.255280
55679    gdb_55680               CC(=O)CC1(CCC1)C       2.83065    1.025840    0.980820   2.4154   85.71 -0.2397 -0.0104  0.2294  1389.6201  0.203287 -388.310812 -388.300528 -388.299584 -388.346587  37.996 -2176.348677 -2190.337107 -2203.377999 -2022.800989
55680    gdb_55681               CC(=O)CC1(C)CCO1       2.81235    1.178300    1.003910   3.3136   78.87 -0.2369 -0.0104  0.2264  1276.9627  0.179836 -424.238501 -424.228522 -424.227578 -424.274211  36.164 -1994.639640 -2007.041728 -2018.896628 -1854.166103
55681    gdb_55682               CC(=O)CC1(COC1)C       3.19094    0.973160    0.968750   3.4897   78.40 -0.2416 -0.0187  0.2229  1361.8970  0.179652 -424.230919 -424.220836 -424.219892 -424.266889  36.051 -1989.881867 -2002.218694 -2014.073594 -1849.571482
55682    gdb_55683               CC(=O)CC1(CCC1)O       2.92556    1.139090    0.989050   2.5834   78.79 -0.2344 -0.0068  0.2276  1295.8185  0.180142 -424.241066 -424.231248 -424.230304 -424.275984  36.616 -1996.249201 -2008.752318 -2020.607218 -1855.278677
55683    gdb_55684               CC(=O)CC1(COC1)O       3.07890    1.063090    0.960230   3.4328   71.52 -0.2473 -0.0338  0.2135  1298.0715  0.156650 -460.162680 -460.153247 -460.152303 -460.197825  34.148 -1810.728048 -1821.695023 -1832.363931 -1683.014906
55684    gdb_55685               CC(=O)NC1(CCC1)C       3.17930    1.014820    0.989930   3.3385   83.07 -0.2358  0.0369  0.2726  1362.0620  0.192638 -404.383227 -404.372971 -404.372027 -404.419289  37.518 -2073.185570 -2086.302390 -2098.750286 -1926.195351
55685    gdb_55686               CC(=O)NC1(COC1)C       3.13391    1.031960    1.017290   3.6985   75.69 -0.2470  0.0262  0.2732  1302.5655  0.168819 -440.300984 -440.290875 -440.289931 -440.337228  35.704 -1885.244114 -1896.675445 -1907.937349 -1751.483041
55686    gdb_55687               CC(=O)OC1(CCC1)C       3.16711    1.069250    1.044660   1.7365   78.99 -0.2598  0.0192  0.2790  1300.4747  0.180307 -424.266312 -424.256505 -424.255561 -424.301324  36.036 -2012.091293 -2024.601313 -2036.456213 -1871.179755
55687    gdb_55688               CC(=O)OC1(COC1)C       3.16090    1.082110    1.066570   2.3565   71.67 -0.2523  0.0077  0.2601  1245.9820  0.156489 -460.183254 -460.173623 -460.172679 -460.218378  34.217 -1823.638418 -1834.481146 -1845.150054 -1695.912098
55688    gdb_55689               CC1(CCC1)CC(=O)N       2.86567    1.111730    0.979830   3.3321   82.27 -0.2395  0.0308  0.2703  1317.4253  0.193519 -404.382099 -404.372031 -404.371087 -404.417488  37.428 -2072.477739 -2085.712532 -2098.160428 -1925.065208
55689    gdb_55690               CC1(CC(N)=O)CCO1       3.05720    1.121130    1.020330   3.9162   75.15 -0.2349  0.0333  0.2682  1251.1163  0.170288 -440.314020 -440.304568 -440.303624 -440.348720  35.173 -1893.424321 -1905.267926 -1916.529830 -1758.694374
55690    gdb_55691               CC1(COC1)CC(=O)N       3.27584    0.996890    0.975770   4.6652   74.94 -0.2381  0.0237  0.2618  1310.4376  0.169499 -440.302681 -440.292733 -440.291789 -440.338489  35.714 -1886.308997 -1897.841357 -1909.103261 -1752.274329
55691    gdb_55692       CC1(CC([O-])=O)CC[NH2+]1       2.97520    1.137050    1.026600   6.2311   74.94 -0.2461  0.0266  0.2728  1242.6120  0.171218 -440.311588 -440.302589 -440.301645 -440.345910  33.601 -1891.898219 -1904.026086 -1915.287990 -1756.931074
55692    gdb_55693       CC1(CC([O-])=O)C[NH2+]C1       3.53305    1.035990    0.995570   5.4257   74.35 -0.2530  0.0193  0.2723  1273.1529  0.171588 -440.329282 -440.320133 -440.319189 -440.363137  34.399 -1903.001364 -1915.035104 -1926.297008 -1767.741171
55693    gdb_55694               CC1(CCC1)NC(=O)N       3.21416    1.033690    0.996230   3.3203   79.16 -0.2396  0.0574  0.2970  1318.2879  0.182659 -420.444537 -420.434909 -420.433965 -420.478872  36.777 -1963.053975 -1975.675691 -1987.530591 -1821.357423
55694    gdb_55695               CC1(CCC1)OC(=O)N       3.24033    1.080290    1.055900   2.2436   75.31 -0.2602  0.0582  0.3185  1258.5707  0.170073 -440.330813 -440.321406 -440.320462 -440.364881  35.626 -1903.962080 -1915.833923 -1927.095827 -1768.835547
55695    gdb_55696               CC1(COC1)NC(=O)N       3.16673    1.056420    1.020650   3.9235   71.81 -0.2478  0.0470  0.2948  1258.4114  0.158802 -456.362607 -456.353121 -456.352177 -456.397262  34.960 -1775.308930 -1786.242019 -1796.910927 -1646.928118
55696    gdb_55697               CC1(COC1)OC(=O)N       3.23002    1.092450    1.081120   3.0374   68.01 -0.2492  0.0485  0.2977  1203.6347  0.146263 -476.248098 -476.238850 -476.237906 -476.282313  33.823 -1715.724440 -1725.918324 -1735.994236 -1593.805089
55697    gdb_55698             C1CC(C1)(CC(=O)N)O       2.78220    1.180750    0.998780   4.1086   74.88 -0.2336  0.0355  0.2690  1253.3013  0.170501 -440.315024 -440.305678 -440.304733 -440.349707  35.630 -1894.054340 -1905.964461 -1917.225738 -1759.313725
55698    gdb_55699             C1C(CO1)(CC(=O)N)O       3.07216    1.110450    0.975880   4.6261   68.13 -0.2449  0.0082  0.2531  1240.3821  0.146773 -476.236209 -476.227069 -476.226125 -476.270949  33.509 -1708.263986 -1718.525640 -1728.601552 -1586.674077
55699    gdb_55700       [NH3+]C1(CC([O-])=O)CCC1       2.84304    1.147870    1.001190   6.2800   74.78 -0.2455  0.0280  0.2735  1255.5231  0.171781 -440.315969 -440.307201 -440.306257 -440.349627  33.736 -1894.647336 -1906.920157 -1918.182061 -1759.263525
55700    gdb_55701       NC1(CC([O-])=O)C[NH2+]C1       3.50078    1.071660    1.026770  13.7959   75.58 -0.1658 -0.0066  0.1592  1220.3581  0.160601 -456.294492 -456.285624 -456.284680 -456.328902  33.561 -1732.566154 -1743.887044 -1754.555952 -1604.031603
55701    gdb_55702       [NH3+]C1(CC([O-])=O)COC1       3.00931    1.108990    0.986530   5.7708   67.72 -0.2542  0.0173  0.2715  1228.8072  0.147779 -476.231802 -476.223100 -476.222156 -476.266011  32.016 -1705.498553 -1716.035057 -1726.110969 -1583.575437
55702    gdb_55703       OC1(CC([O-])=O)C[NH2+]C1       3.71531    1.029350    0.967980  11.2129   70.41 -0.2111  0.0048  0.2158  1246.3057  0.147141 -476.190432 -476.182187 -476.181243 -476.223749  31.336 -1679.538506 -1690.361781 -1700.437693 -1557.055652
55703    gdb_55704              CC(=N)OC1(CC1)C#C       2.46373    1.291920    1.065600   1.4417   79.68 -0.2424  0.0277  0.2701  1221.8592  0.144347 -401.905743 -401.896155 -401.895211 -401.940383  35.342 -1774.245302 -1784.227088 -1794.303000 -1653.104690
55704    gdb_55705              CC(=N)OC1(CC1)C#N       2.50696    1.303930    1.073920   4.6622   74.50 -0.2774  0.0119  0.2893  1192.2547  0.134109 -418.012659 -418.003439 -418.002495 -418.047134  33.200 -1692.731883 -1702.055412 -1711.538328 -1577.865105
55705    gdb_55706              CC(=O)CC1(CC1)C#C       2.21824    1.368220    0.986490   2.1714   82.04 -0.2366 -0.0133  0.2233  1251.8976  0.155797 -385.866229 -385.856356 -385.855412 -385.901677  36.196 -1898.054083 -1908.746209 -1919.415117 -1771.043124
55706    gdb_55707              CC(=O)CC1(CC1)C#N       2.25166    1.370720    0.996620   2.8040   76.61 -0.2523 -0.0269  0.2254  1224.4467  0.145674 -401.973853 -401.964360 -401.963416 -402.009053  33.971 -1816.984940 -1827.026339 -1837.102251 -1696.195733
55707    gdb_55708              CC(=O)CC1(CN1)C#C       3.10480    1.069100    0.873090   3.6895   78.90 -0.2386 -0.0309  0.2077  1341.3906  0.144562 -401.905418 -401.895728 -401.894784 -401.940874  35.138 -1774.041362 -1783.959141 -1794.035053 -1653.412796
55708    gdb_55709              CC(=O)CC1(CN1)C#N       3.12933    1.072060    0.870920   5.1599   73.45 -0.2610 -0.0445  0.2165  1316.3900  0.134273 -418.012362 -418.003031 -418.002087 -418.047426  33.058 -1692.545513 -1701.799388 -1711.282304 -1578.048338
55709    gdb_55710              CC(=O)CC1(CO1)C#C       2.32815    1.268100    1.058490   2.4550   74.54 -0.2440 -0.0155  0.2285  1200.8243  0.131461 -421.786204 -421.776533 -421.775589 -421.821653  34.555 -1711.504442 -1720.545592 -1730.028508 -1597.609049
55710    gdb_55711              CC(=O)CC1(CO1)C#N       2.39575    1.238220    1.055440   4.2002   69.59 -0.2582 -0.0298  0.2284  1186.4836  0.121002 -437.889139 -437.879810 -437.878866 -437.924381  32.591 -1627.492910 -1635.859487 -1644.749407 -1519.844996
55711    gdb_55712              CC(=O)NC1(CC1)C#C       2.50036    1.188630    1.015250   3.2196   79.37 -0.2423  0.0226  0.2649  1268.4132  0.144687 -401.933423 -401.923543 -401.922599 -401.969139  35.722 -1791.614751 -1801.413304 -1811.489216 -1671.149338
55712    gdb_55713              CC(=O)NC1(CC1)C#N       2.54208    1.191170    1.023400   5.0652   74.05 -0.2590  0.0062  0.2651  1240.2720  0.134468 -418.040408 -418.030908 -418.029964 -418.075865  33.572 -1710.144630 -1719.292456 -1728.775372 -1595.894066
55713    gdb_55714              CC(=O)OC1(CC1)C#C       2.48802    1.306550    1.069140   1.7780   75.38 -0.2491  0.0117  0.2608  1199.7095  0.131881 -421.811016 -421.801408 -421.800464 -421.846234  34.477 -1727.074195 -1736.154878 -1745.637794 -1613.033847
55714    gdb_55715              CC(=O)OC1(CC1)C#N       2.53621    1.312760    1.076480   4.7504   70.25 -0.2832 -0.0050  0.2782  1172.1770  0.121601 -437.916470 -437.907230 -437.906286 -437.951448  32.366 -1644.643358 -1653.065784 -1661.955704 -1536.829782
55715    gdb_55716              C#CC1(CC1)CC(=O)N       2.31518    1.367420    0.981440   3.1141   78.52 -0.2378  0.0260  0.2638  1220.7879  0.145994 -401.939600 -401.930123 -401.929179 -401.974629  35.393 -1795.490874 -1805.542313 -1815.618225 -1674.594363
55716    gdb_55717              C1CC1(CC(=O)N)C#N       2.30458    1.402070    1.004070   1.6972   72.96 -0.2523  0.0118  0.2641  1184.5330  0.135825 -418.047313 -418.038173 -418.037229 -418.082120  33.260 -1714.477580 -1723.851309 -1733.334225 -1599.819135
55717    gdb_55718              NC(=O)CC1(CN1)C#C       2.28869    1.436610    1.013980   3.0515   74.81 -0.2452  0.0160  0.2613  1177.0758  0.134888 -417.977633 -417.968374 -417.967430 -418.012363  34.265 -1670.752753 -1680.051809 -1689.534725 -1556.045990
55718    gdb_55719              NC(=O)CC1(CN1)C#N       3.23880    1.085300    0.906800   6.3125   69.97 -0.2583 -0.0033  0.2550  1253.4967  0.124441 -434.085687 -434.076664 -434.075720 -434.120124  32.458 -1589.953439 -1598.511407 -1607.401327 -1481.440190
55719    gdb_55720              NC(=O)CC1(CO1)C#C       2.37086    1.313340    1.046480   3.1308   70.96 -0.2432  0.0090  0.2522  1173.0758  0.121815 -437.860517 -437.851294 -437.850350 -437.895137  33.790 -1609.532347 -1617.965441 -1626.855361 -1501.494123
55720    gdb_55721              NC(=O)CC1(CO1)C#N       2.44243    1.281530    1.048560   5.0347   66.05 -0.2574 -0.0123  0.2452  1156.3877  0.111266 -453.963313 -453.954345 -453.953400 -453.997979  31.917 -1525.433591 -1533.137519 -1541.433815 -1423.801606
55721    gdb_55722              C#CC1(CC1)NC(=O)N       2.51103    1.226800    1.038640   3.4707   75.49 -0.2439  0.0395  0.2834  1217.3309  0.134668 -417.995520 -417.986194 -417.985250 -418.029906  35.018 -1681.977006 -1691.234019 -1700.716935 -1567.054380
55722    gdb_55723              C1CC1(C#N)NC(=O)N       2.56427    1.210020    1.034090   4.6663   70.35 -0.2625  0.0189  0.2814  1199.5883  0.124073 -434.102647 -434.093500 -434.092556 -434.137236  33.246 -1600.595991 -1609.076148 -1617.966068 -1492.178124
55723    gdb_55724              C#CC1(CC1)OC(=O)N       2.51686    1.320810    1.085650   2.2295   71.59 -0.2467  0.0332  0.2799  1159.5646  0.121784 -437.875444 -437.866279 -437.865334 -437.909633  33.998 -1618.899174 -1627.368663 -1636.257955 -1510.590493
55724    gdb_55725              C1CC1(C#N)OC(=O)N       2.56434    1.327400    1.094210   4.8921   66.46 -0.2825  0.0147  0.2972  1131.5462  0.111480 -453.981374 -453.972550 -453.971606 -454.015421  31.910 -1536.767031 -1544.561320 -1552.858244 -1434.746618
55725    gdb_55726              CC(=N)OC1(CC1)C=O       2.40085    1.369850    1.129310   2.5610   74.52 -0.2458 -0.0156  0.2302  1172.8894  0.144718 -439.090167 -439.080760 -439.079815 -439.124753  33.959 -1753.297169 -1763.391906 -1773.467191 -1631.866647
55726    gdb_55727              CC(=O)CC1(CC1)C=O       2.44052    1.304420    1.047130   2.9682   77.00 -0.2402 -0.0220  0.2181  1223.7696  0.156112 -423.051903 -423.042206 -423.041262 -423.087535  34.792 -1877.890336 -1888.692276 -1899.361184 -1750.738815
55727    gdb_55728              CC(=O)CC1(CN1)C=O       2.21715    1.447630    1.015550   2.5199   73.13 -0.2514 -0.0345  0.2169  1198.5636  0.144996 -439.090640 -439.081174 -439.080230 -439.125680  33.786 -1753.593981 -1763.651695 -1773.727607 -1632.448348
55728    gdb_55729              CC(=O)CC1(CO1)C=O       2.45995    1.275220    1.039590   3.9855   69.85 -0.2540 -0.0308  0.2232  1210.7541  0.131385 -458.969829 -458.960186 -458.959242 -459.005321  33.463 -1690.054929 -1699.113022 -1708.595938 -1575.930495
55729    gdb_55730              CC(=O)NC1(CC1)C=O       2.99725    1.080730    0.968840   4.8005   73.82 -0.2443 -0.0246  0.2197  1288.2060  0.144779 -439.118733 -439.108845 -439.107901 -439.155097  34.520 -1771.222591 -1781.015497 -1791.091409 -1650.907781
55730    gdb_55731              CC(=O)OC1(CC1)C=O       2.44380    1.385930    1.134610   3.2856   70.32 -0.2571 -0.0240  0.2331  1149.3284  0.132322 -458.995260 -458.985891 -458.984947 -459.030058  33.085 -1706.013111 -1715.243141 -1724.726057 -1591.453185
55731    gdb_55732              C1CC1(CC(=O)N)C=O       2.89898    1.140350    0.936440   6.1094   73.40 -0.2397 -0.0090  0.2307  1269.4500  0.145610 -439.121735 -439.112027 -439.111083 -439.157235  34.594 -1773.106373 -1783.012230 -1793.088142 -1652.249395
55732    gdb_55733              NC(=O)CC1(CN1)C=O       2.22917    1.527730    1.045340   2.0749   69.38 -0.2496 -0.0405  0.2091  1141.5414  0.135598 -455.165428 -455.156487 -455.155543 -455.199541  32.719 -1651.919953 -1661.417929 -1670.900845 -1536.569993
55733    gdb_55734              NC(=O)CC1(CO1)C=O       2.47103    1.306670    1.058230   4.6378   66.28 -0.2517 -0.0258  0.2259  1163.6363  0.121187 -475.040687 -475.031202 -475.030258 -475.075943  33.144 -1585.914791 -1594.182849 -1603.072769 -1478.019638
55734    gdb_55735              C1CC1(C=O)NC(=O)N       3.11068    1.057640    0.977380   4.9781   69.94 -0.2426 -0.0232  0.2194  1256.5634  0.134395 -455.180505 -455.170986 -455.170042 -455.215961  34.174 -1661.380906 -1670.516182 -1679.999098 -1546.873691
55735    gdb_55736              C1CC1(C=O)OC(=O)N       2.46532    1.408760    1.152690   2.8162   66.62 -0.2541 -0.0214  0.2328  1109.2936  0.122275 -475.059957 -475.051029 -475.050085 -475.093968  32.505 -1598.006889 -1606.624470 -1615.514390 -1489.330488
55736    gdb_55737             CC(=N)OC12CC(C1)C2       3.89041    1.114720    1.014810   1.2230   80.96 -0.2568  0.0300  0.2868  1257.1633  0.171165 -403.114184 -403.105726 -403.104782 -403.147736  32.423 -1904.701286 -1917.169262 -1928.431166 -1769.506982
55737    gdb_55738             CC(=N)OC12CN(C1)C2       4.03654    1.104100    1.005950   2.9301   77.20 -0.2389  0.0237  0.2626  1242.5567  0.159588 -419.140605 -419.132229 -419.131285 -419.174225  31.583 -1772.676529 -1784.306781 -1794.975689 -1643.902270
55738    gdb_55739             CC(=O)CC12CC(C1)C2       3.90344    1.018360    0.938770   2.4930   83.51 -0.2420 -0.0103  0.2317  1344.1589  0.181641 -387.067577 -387.058645 -387.057701 -387.102518  33.540 -2024.059145 -2037.118862 -2048.973762 -1883.359077
55739    gdb_55740             CC(=O)CC12CC(C1)O2       3.37690    1.135630    1.068780   2.3611   76.30 -0.2403 -0.0125  0.2278  1206.5168  0.157297 -422.981692 -422.972999 -422.972055 -423.016100  32.457 -1833.832302 -1845.264261 -1855.933169 -1705.912709
55740    gdb_55741             CC(=O)CC12CN(C1)C2       4.05342    1.010380    0.931700   3.9012   79.51 -0.2233 -0.0172  0.2061  1328.3385  0.170038 -403.091079 -403.082231 -403.081287 -403.126136  32.722 -1890.202690 -1902.425938 -1913.687842 -1755.952787
55741    gdb_55742             CC(=O)NC12CC(C1)C2       3.96785    1.059230    0.972550   3.3024   80.89 -0.2412  0.0312  0.2723  1294.2992  0.170925 -403.138757 -403.129808 -403.128864 -403.173843  33.134 -1920.121064 -1932.280934 -1943.542838 -1785.889359
55742    gdb_55743             CC(=O)NC12CN(C1)C2       4.11879    1.049250    0.964010   4.0703   76.95 -0.2357  0.0236  0.2592  1279.7619  0.159235 -419.163326 -419.154425 -419.153481 -419.198787  32.318 -1786.934161 -1798.234971 -1808.903879 -1659.315146
55743    gdb_55744             CC(=O)OC12CC(C1)C2       3.97794    1.119930    1.025030   1.5644   76.57 -0.2662  0.0136  0.2799  1231.7940  0.158699 -423.019486 -423.011032 -423.010088 -423.053418  31.574 -1857.548377 -1869.130310 -1879.799218 -1729.330090
55744    gdb_55745             CC(=O)OC12CN(C1)C2       4.12799    1.108180    1.015080   2.4424   72.87 -0.2468  0.0072  0.2540  1218.2721  0.147107 -439.045231 -439.036859 -439.035915 -439.079232  30.741 -1725.099425 -1735.843634 -1745.919546 -1603.301810
55745    gdb_55746             NC(=O)CC12CC(C1)C2       3.94311    1.039790    0.954130   3.4617   79.91 -0.2444  0.0325  0.2769  1292.0314  0.171245 -403.138883 -403.129980 -403.129036 -403.174389  33.315 -1920.200130 -1932.388865 -1943.650769 -1786.231979
55746    gdb_55747             NC(=O)CC12CC(C1)O2       3.86358    1.103960    1.016000   3.6642   72.70 -0.2395  0.0362  0.2757  1198.5804  0.147631 -439.057378 -439.049193 -439.048248 -439.090656  31.612 -1732.721776 -1743.583330 -1753.658614 -1610.470473
55747    gdb_55748             NC(=O)CC12CN(C1)C2       4.09720    1.032370    0.947270   5.0541   75.97 -0.2214  0.0264  0.2478  1275.3577  0.159550 -419.162742 -419.153797 -419.152852 -419.199501  32.515 -1786.567696 -1797.840895 -1808.509176 -1659.763188
55748    gdb_55749             NC(=O)NC12CC(C1)C2       4.02606    1.076990    0.986710   3.3660   76.92 -0.2414  0.0548  0.2962  1247.0086  0.160959 -419.200416 -419.192106 -419.191162 -419.233808  32.375 -1810.208470 -1821.880138 -1832.549046 -1681.291139
55749    gdb_55750             NC(=O)NC12CN(C1)C2       4.18174    1.067670    0.978830   4.4677   73.16 -0.2367  0.0483  0.2850  1231.4397  0.149385 -435.225219 -435.217002 -435.216058 -435.258705  31.519 -1677.168405 -1688.009250 -1698.085162 -1554.687433
55750    gdb_55751             NC(=O)OC12CC(C1)C2       4.04350    1.137220    1.037540   2.1817   72.80 -0.2657  0.0544  0.3202  1187.8095  0.148462 -439.084122 -439.076040 -439.075095 -439.117204  31.189 -1749.503877 -1760.430064 -1770.505348 -1627.129582
55751    gdb_55752             NC(=O)OC12CN(C1)C2       4.19629    1.127130    1.028890   3.4461   69.16 -0.2455  0.0491  0.2945  1172.6088  0.136835 -455.110185 -455.102147 -455.101203 -455.143405  30.400 -1617.254473 -1627.319090 -1636.802006 -1501.344148
55752    gdb_55753     [O-]C(=O)CC12CC(C1)[NH2+]2       3.90951    1.115530    1.026530   5.9930   72.75 -0.2528  0.0257  0.2785  1184.2361  0.149098 -439.059398 -439.051822 -439.050878 -439.091897  29.487 -1733.989345 -1745.233051 -1755.308963 -1611.249212
55753    gdb_55754               CC(=N)OC12CC1CC2       3.84194    1.044110    1.008030   1.4559   80.77 -0.2464  0.0314  0.2778  1295.3827  0.170190 -403.129441 -403.120486 -403.119542 -403.163650  33.552 -1914.275190 -1926.431295 -1937.693199 -1779.493160
55754    gdb_55755               CC(=N)OC12CC1OC2       3.98495    1.051030    0.996160   3.1275   73.34 -0.2344  0.0217  0.2561  1252.5310  0.146017 -439.040667 -439.031936 -439.030992 -439.074904  32.036 -1722.235474 -1732.754407 -1742.830319 -1600.585951
55755    gdb_55756               CC(=O)CC12CC1CC2       3.31827    1.070410    0.933860   2.6007   83.25 -0.2310 -0.0087  0.2224  1332.3435  0.181298 -387.086014 -387.076708 -387.075764 -387.121352  34.447 -2035.628528 -2048.453557 -2060.308457 -1895.177581
55756    gdb_55757               CC(=O)CC12CC1CO2       3.40912    1.122910    0.963580   2.8581   76.46 -0.2326 -0.0098  0.2228  1260.4192  0.157179 -423.003903 -422.994881 -422.993937 -423.038894  32.955 -1847.769904 -1858.995413 -1869.664321 -1720.216150
55757    gdb_55758               CC(=O)CC12CC1OC2       3.98827    0.969760    0.898520   3.6974   75.64 -0.2289 -0.0160  0.2128  1348.8725  0.156884 -423.000730 -422.991643 -422.990699 -423.035744  33.022 -1845.778818 -1856.963538 -1867.632446 -1718.239496
55758    gdb_55759               CC(=O)CC12CCC1N2       3.42085    1.088680    0.950380   2.1212   79.82 -0.2333 -0.0084  0.2249  1298.0982  0.170187 -403.131580 -403.122526 -403.121582 -403.166340  33.472 -1915.617432 -1927.711413 -1938.973317 -1781.181159
55759    gdb_55760               CC(=O)CC12CCC1O2       3.46820    1.093070    0.962570   2.4939   76.11 -0.2385 -0.0137  0.2248  1274.2734  0.157033 -423.012577 -423.003521 -423.002576 -423.047595  33.059 -1853.212917 -1864.417090 -1875.085371 -1725.676105
55760    gdb_55761               CC(=O)CC12CN1CC2       3.44114    1.076110    0.934880   1.7189   79.19 -0.2352 -0.0159  0.2193  1310.1788  0.169699 -403.124483 -403.115325 -403.114381 -403.159902  33.538 -1911.164001 -1923.192721 -1934.454625 -1777.141256
55761    gdb_55762               CC(=O)NC12CC1CC2       4.00927    0.979830    0.926710   3.4756   80.98 -0.2333  0.0326  0.2659  1358.5494  0.170366 -403.156152 -403.146890 -403.145946 -403.191574  33.968 -1931.036583 -1943.000042 -1954.261946 -1797.015721
55762    gdb_55763               CC(=O)NC12CC1OC2       4.18644    0.970040    0.920670   3.4479   73.22 -0.2299  0.0230  0.2529  1317.9248  0.146067 -439.068036 -439.058949 -439.058005 -439.104020  32.514 -1739.409767 -1749.705308 -1759.781220 -1618.856503
55763    gdb_55764               CC(=O)OC12CC1CC2       3.91800    1.047770    1.009070   1.8316   76.36 -0.2535  0.0148  0.2683  1274.4909  0.157753 -423.034384 -423.025423 -423.024478 -423.069145  32.686 -1866.897006 -1878.160792 -1888.829073 -1739.198924
55764    gdb_55765               CC(=O)OC12CC1OC2       4.04911    1.059270    0.994200   2.5565   69.08 -0.2422  0.0044  0.2466  1232.0439  0.133550 -458.944863 -458.936130 -458.935186 -458.979660  31.176 -1674.388540 -1684.017665 -1693.500581 -1559.827987
55765    gdb_55766               NC(=O)CC12CC1CC2       3.72688    0.972070    0.944320   3.5958   79.22 -0.2323  0.0372  0.2695  1326.6913  0.170947 -403.158963 -403.149813 -403.148869 -403.193789  34.204 -1932.800511 -1944.834251 -1956.096155 -1798.405653
55766    gdb_55767               NC(=O)CC12CC1CO2       3.77907    1.083640    0.960410   3.7893   72.61 -0.2341  0.0377  0.2718  1240.1978  0.147420 -439.078897 -439.070306 -439.069362 -439.113044  32.254 -1746.225143 -1756.831927 -1766.907839 -1624.519145
55767    gdb_55768               NC(=O)CC12CC1OC2       3.88230    0.962990    0.934880   2.8158   71.76 -0.2344  0.0287  0.2632  1288.7597  0.146860 -439.071323 -439.062489 -439.061545 -439.105901  32.622 -1741.472389 -1751.926689 -1762.002601 -1620.036848
55768    gdb_55769               NC(=O)CC12CCC1N2       3.73871    1.042860    0.937800   3.6823   75.88 -0.2331  0.0341  0.2672  1285.0969  0.160385 -419.205936 -419.197281 -419.196337 -419.240105  32.730 -1813.672320 -1825.127497 -1835.796405 -1685.242563
55769    gdb_55770               NC(=O)CC12CCC1O2       3.86359    1.039610    0.959010   3.2053   72.21 -0.2389  0.0300  0.2690  1258.9889  0.147148 -439.087235 -439.078551 -439.077607 -439.121574  32.458 -1751.457313 -1762.005739 -1772.081651 -1629.871796
55770    gdb_55771               NC(=O)NC12CC1CC2       4.12149    0.991620    0.926460   3.7347   77.13 -0.2311  0.0545  0.2856  1319.1930  0.160076 -419.217612 -419.208765 -419.207820 -419.251771  33.598 -1820.999115 -1832.333810 -1843.002091 -1692.563083
55771    gdb_55772               NC(=O)NC12CC1OC2       4.30671    0.983070    0.921620   3.9382   69.42 -0.2270  0.0475  0.2746  1276.9874  0.135841 -455.129731 -455.121116 -455.120172 -455.163723  32.122 -1629.519764 -1639.222308 -1648.705224 -1514.093876
55772    gdb_55773               NC(=O)OC12CC1CC2       4.00660    1.057890    1.020930   2.4832   72.53 -0.2520  0.0553  0.3074  1232.0451  0.147653 -439.098708 -439.090174 -439.089230 -439.132420  32.238 -1758.656723 -1769.299276 -1779.375188 -1636.677759
55773    gdb_55774               NC(=O)OC12CC1OC2       4.14476    1.068510    1.007580   3.4512   65.21 -0.2392  0.0464  0.2856  1188.8154  0.123366 -475.009511 -475.001157 -475.000212 -475.043351  30.799 -1566.351570 -1575.329342 -1584.218634 -1457.567865
55774    gdb_55775       [O-]C(=O)CC12CC1C[NH2+]2       3.67521    1.105510    0.943890   5.5089   72.69 -0.2494  0.0226  0.2720  1239.4092  0.148980 -439.079629 -439.071679 -439.070735 -439.112721  30.345 -1746.684479 -1757.693497 -1767.769409 -1624.316459
55775    gdb_55776       [O-]C(=O)CC12CC1[NH2+]C2       4.12802    1.052230    0.951210   5.4307   72.14 -0.2537  0.0191  0.2727  1245.2724  0.148852 -439.109753 -439.101523 -439.100578 -439.142883  31.284 -1765.587560 -1776.420876 -1786.496160 -1643.243386
55776    gdb_55777                CC(=O)CC1=CCCC1       3.16600    0.985510    0.883360   2.4468   85.75 -0.2249 -0.0170  0.2079  1416.1055  0.181944 -387.133829 -387.124320 -387.123376 -387.169589  34.431 -2065.632871 -2078.330516 -2090.185416 -1925.446733
55777    gdb_55778                CC(=O)CC1=CCOC1       3.36090    0.983760    0.875160   3.5860   78.91 -0.2277 -0.0254  0.2024  1375.4757  0.157630 -423.049506 -423.040109 -423.039165 -423.085524  32.880 -1876.386197 -1887.376390 -1898.045298 -1749.476894
55778    gdb_55779                CC(=O)CC1=NCCO1       3.82452    0.954440    0.858600   3.6218   73.78 -0.2445 -0.0108  0.2337  1378.3822  0.146742 -439.126372 -439.117143 -439.116199 -439.162362  31.801 -1776.016132 -1786.222566 -1796.298478 -1655.466633
55779    gdb_55780                CC(=O)NC1=CCCC1       4.29635    0.921260    0.775380   3.0028   86.21 -0.2053  0.0067  0.2121  1494.2240  0.171249 -403.207667 -403.198160 -403.197216 -403.246384  33.828 -1963.362709 -1975.172429 -1986.434333 -1831.409489
55780    gdb_55781                CC(=O)NC1=CCOC1       4.54511    0.911190    0.770000   3.3511   77.38 -0.2151 -0.0015  0.2135  1454.5247  0.146843 -439.123350 -439.113990 -439.113046 -439.160204  32.377 -1774.119800 -1784.244030 -1794.319942 -1654.112469
55781    gdb_55782                CC(=O)NC1=NCCN1       4.51397    0.988980    0.827610   1.2729   76.87 -0.2080 -0.0049  0.2032  1384.6264  0.149265 -435.327533 -435.318637 -435.317692 -435.362477  31.759 -1741.371360 -1751.786127 -1761.861412 -1619.805297
55782    gdb_55783                CC(=O)NC1=NCCO1       4.55513    0.958320    0.803690   4.2266   72.70 -0.2355 -0.0007  0.2348  1405.4752  0.136008 -455.196251 -455.187101 -455.186156 -455.232161  31.139 -1671.261662 -1680.628489 -1690.110778 -1557.039337
55783    gdb_55784              C1CC=C(C1)CC(=O)N       3.73238    0.897150    0.882110   3.6847   82.04 -0.2293  0.0155  0.2448  1411.3379  0.171804 -403.206799 -403.197531 -403.196587 -403.241883  34.030 -1962.818032 -1974.777726 -1986.039630 -1828.585071
55784    gdb_55785              C1C=C(CO1)CC(=O)N       3.93939    0.895260    0.879640   3.2115   75.19 -0.2350  0.0039  0.2389  1366.8146  0.147471 -439.122474 -439.113322 -439.112378 -439.157714  32.503 -1773.570102 -1783.824854 -1793.900766 -1652.549972
55785    gdb_55786              C1COC(=N1)CC(=O)N       4.45233    0.948180    0.794570   4.7994   70.46 -0.2398  0.0112  0.2510  1384.0191  0.137021 -455.203268 -455.194523 -455.193578 -455.239114  30.773 -1675.664893 -1685.285861 -1694.768150 -1561.402407
55786    gdb_55787              C1CC=C(C1)NC(=O)N       4.38997    0.930560    0.786530   3.3527   81.95 -0.2011  0.0260  0.2271  1444.9134  0.161258 -419.269242 -419.260353 -419.259408 -419.303481  33.286 -1853.397405 -1864.705744 -1875.374025 -1725.011573
55787    gdb_55788              C1C=C(CO1)NC(=O)N       4.65326    0.918470    0.775170   4.0259   73.33 -0.2105  0.0180  0.2285  1410.9471  0.136706 -455.184762 -455.175919 -455.174975 -455.219057  31.936 -1664.052212 -1673.611684 -1683.094600 -1548.816459
55788    gdb_55789              C1COC(=N1)NC(=O)N       4.66499    0.965830    0.815490   4.2953   68.70 -0.2316  0.0209  0.2525  1358.7509  0.125940 -471.258382 -471.249736 -471.248792 -471.293093  30.552 -1561.645253 -1570.439164 -1579.329084 -1453.047918
55789    gdb_55790        [O-]C(=O)CC1=CC[NH2+]C1       3.91075    0.913960    0.900050   5.0224   75.13 -0.2252 -0.0040  0.2212  1347.7258  0.148498 -439.119944 -439.111359 -439.110415 -439.154368  31.288 -1771.982505 -1782.593054 -1792.668966 -1650.450326
55790    gdb_55791         [O-]C(=O)CC1=[NH+]CCN1       2.65337    0.908640    0.830420   2.3833   71.75 -0.1825  0.0419  0.2244  1430.9132  0.134760 -455.204167 -455.194151 -455.193207 -455.242235  33.526 -1676.229024 -1685.052428 -1694.535344 -1563.360862
55791    gdb_55792               CC(=N)OC1C2CC1C2       4.12567    1.038390    0.950390   1.2416   81.13 -0.2565  0.0327  0.2892  1315.9655  0.171499 -403.110179 -403.101755 -403.100810 -403.143951  31.962 -1902.188112 -1914.677424 -1925.938700 -1767.131860
55792    gdb_55793               CC(=N)OC1C2CC1O2       4.23784    1.014820    0.933550   1.9260   73.35 -0.2531  0.0241  0.2771  1289.5215  0.146563 -439.017263 -439.008947 -439.008003 -439.050933  31.015 -1707.549253 -1718.328602 -1728.404515 -1585.543933
55793    gdb_55794               CC(=O)CC1C2CC1C2       4.13231    0.929620    0.865910   2.4720   83.59 -0.2418 -0.0081  0.2337  1426.7078  0.181885 -387.060760 -387.051873 -387.050929 -387.095860  33.164 -2019.781416 -2032.869371 -2044.724271 -1879.181122
55794    gdb_55795               CC(=O)CC1C2CC1O2       4.29392    0.927910    0.872190   3.9333   75.89 -0.2333 -0.0161  0.2171  1379.8932  0.157266 -422.972005 -422.963253 -422.962309 -423.006936  32.146 -1827.753622 -1839.148558 -1849.817466 -1700.162217
55795    gdb_55796               CC(=O)CC1C2CN1C2       4.27546    0.929690    0.861430   1.8878   80.05 -0.2278 -0.0140  0.2138  1408.5107  0.170258 -403.085292 -403.076473 -403.075529 -403.120704  32.383 -1886.571296 -1898.812741 -1910.074645 -1752.544158
55796    gdb_55797               CC(=O)CN1C2CC1C2       3.79110    1.000190    0.905700   3.0156   80.69 -0.2259 -0.0074  0.2185  1343.7139  0.169615 -403.085515 -403.076727 -403.075783 -403.120480  32.688 -1886.711230 -1898.972128 -1910.234032 -1752.403596
55797    gdb_55798               CC(=O)NC1C2CC1C2       4.24851    0.927910    0.841130   3.4438   82.45 -0.2402  0.0343  0.2745  1428.9816  0.171337 -403.133389 -403.124502 -403.123558 -403.170006  32.622 -1916.752596 -1928.951371 -1940.213275 -1783.481607
55798    gdb_55799               CC(=O)NC1C2CC1O2       4.38934    0.914660    0.828710   4.4685   74.67 -0.2469  0.0244  0.2713  1401.1516  0.146484 -439.043057 -439.034290 -439.033345 -439.078659  31.673 -1723.735220 -1734.231563 -1744.306848 -1602.942248
55799    gdb_55800               CC(=O)OC1C2CC1C2       4.20738    1.034740    0.950230   1.7958   76.74 -0.2664  0.0164  0.2828  1297.9066  0.158921 -423.015064 -423.006583 -423.005638 -423.049653  31.156 -1854.773532 -1866.338523 -1877.006803 -1726.967519
55800    gdb_55801               CC(=O)OC1C2CC1O2       4.33409    1.029940    0.952770   2.8983   69.13 -0.2487  0.0067  0.2555  1256.5429  0.134098 -458.924272 -458.915881 -458.914937 -458.958823  30.188 -1661.467502 -1671.311236 -1680.794152 -1546.752582
55801    gdb_55802               NC(=O)CC1C2CC1C2       3.99498    0.944930    0.872570   3.3599   79.96 -0.2435  0.0348  0.2783  1382.6789  0.171792 -403.131639 -403.122874 -403.121930 -403.167389  32.793 -1915.654455 -1927.929786 -1939.191690 -1781.839416
55802    gdb_55803               NC(=O)CC1C2CC1O2       4.30651    0.956940    0.903120   4.6812   72.55 -0.2310  0.0265  0.2575  1311.2535  0.147119 -439.043559 -439.034884 -439.033940 -439.078687  31.779 -1724.050230 -1734.604303 -1744.680215 -1602.959818
55803    gdb_55804               NC(=O)CC1C2CN1C2       4.19729    1.008800    0.936340   4.2643   76.88 -0.2342  0.0409  0.2751  1281.9061  0.161391 -419.160963 -419.152974 -419.152030 -419.194194  31.059 -1785.451358 -1797.324455 -1807.993364 -1656.432997
55804    gdb_55805               NC(=O)CN1C2CC1C2       4.11601    0.996300    0.903710   3.9727   77.26 -0.2279  0.0420  0.2699  1313.7097  0.159992 -419.161914 -419.153585 -419.152641 -419.195745  31.916 -1786.048119 -1797.707863 -1808.376772 -1657.406264
55805    gdb_55806               NC(=O)NC1C2CC1C2       4.35090    0.937250    0.849820   3.5185   78.12 -0.2371  0.0580  0.2951  1384.2195  0.161209 -419.194779 -419.186437 -419.185492 -419.228939  32.100 -1806.671202 -1818.322789 -1828.991070 -1678.235797
55806    gdb_55807               NC(=O)NC1C2CC1O2       4.50303    0.924370    0.838370   4.8241   70.51 -0.2457  0.0502  0.2959  1355.2668  0.136308 -455.104782 -455.096520 -455.095576 -455.138859  31.153 -1613.864042 -1623.788097 -1633.271013 -1498.491492
55807    gdb_55808               NC(=O)OC1C2CC1C2       4.30064    1.047940    0.961690   2.3063   72.90 -0.2660  0.0567  0.3227  1254.0806  0.148820 -439.079400 -439.071348 -439.070404 -439.112902  30.711 -1746.540780 -1757.485792 -1767.561704 -1624.430038
55808    gdb_55809               NC(=O)OC1C2CC1O2       4.42790    1.046980    0.969300   3.7479   65.28 -0.2453  0.0480  0.2933  1208.4116  0.123917 -474.988899 -474.980886 -474.979942 -475.022620  29.782 -1553.417355 -1562.609107 -1571.499027 -1444.558976
55809    gdb_55810       [O-]C(=O)CC1C2CC1[NH2+]2       3.65780    1.203040    1.043040   4.1112   71.47 -0.2474  0.0157  0.2631  1161.4382  0.149469 -439.116388 -439.108552 -439.107608 -439.149187  30.079 -1769.751083 -1780.831636 -1790.907548 -1647.199202
55810    gdb_55811        [O-]C(=O)CC1C2C[NH+]1C2       4.24248    1.046800    0.970710   6.1995   72.98 -0.2533  0.0245  0.2778  1229.4070  0.149432 -439.040870 -439.033393 -439.032448 -439.073476  28.953 -1722.362858 -1733.668688 -1743.743972 -1599.689868
55811    gdb_55812        [O-]C(=O)C[NH+]1C2CC1C2       4.29987    0.988540    0.894640   5.9240   73.48 -0.2453  0.0261  0.2714  1299.4768  0.148299 -439.043336 -439.035591 -439.034647 -439.076774  29.509 -1723.910295 -1735.047952 -1745.123864 -1601.759393
55812    gdb_55813               CC(=N)OC1C2CCC12       3.48091    1.083830    1.000250   1.1490   80.33 -0.2467  0.0337  0.2804  1288.9701  0.170844 -403.127763 -403.118891 -403.117946 -403.162294  32.933 -1913.222230 -1925.430418 -1936.691694 -1778.642258
55813    gdb_55814               CC(=N)OC1C2COC12       3.50148    1.132130    1.075320   3.1776   72.65 -0.2432  0.0324  0.2757  1200.2761  0.146725 -439.037416 -439.028919 -439.027974 -439.071339  31.267 -1720.195442 -1730.861212 -1740.936497 -1598.348882
55814    gdb_55815               CC(=O)CC1C2CCC12       3.44225    1.004920    0.906800   2.9596   82.80 -0.2342 -0.0063  0.2278  1360.9109  0.181989 -387.080625 -387.071525 -387.070580 -387.115544  33.885 -2032.246882 -2045.201178 -2057.055451 -1891.533009
55815    gdb_55816               CC(=O)CC1C2CCN12       3.63809    1.019550    0.928750   3.0930   79.10 -0.2336 -0.0115  0.2221  1316.2246  0.170284 -403.117611 -403.108699 -403.107755 -403.152107  33.069 -1906.851759 -1919.034846 -1930.296750 -1772.249823
55816    gdb_55817               CC(=O)CC1C2COC12       3.84007    0.923650    0.857220   2.3396   75.64 -0.2380 -0.0087  0.2293  1403.6690  0.157351 -422.998842 -422.989863 -422.988918 -423.034011  32.493 -1844.594081 -1855.846572 -1866.514853 -1717.152023
55817    gdb_55818               CC(=O)CN1C2CCC12       3.57410    0.998940    0.920590   2.8989   79.58 -0.2355 -0.0082  0.2273  1346.2584  0.169510 -403.116693 -403.107657 -403.106712 -403.151923  33.257 -1906.275706 -1918.380982 -1929.642258 -1772.134362
55818    gdb_55819               CC(=O)NC1C2CCC12       3.46567    1.048000    1.000170   3.3666   79.66 -0.2355  0.0343  0.2698  1298.1132  0.170801 -403.152904 -403.143702 -403.142758 -403.188584  33.498 -1928.998434 -1940.999544 -1952.261448 -1795.139469
55819    gdb_55820               CC(=O)NC1C2COC12       3.81494    0.991370    0.903540   2.2499   73.89 -0.2339  0.0328  0.2667  1327.6664  0.146870 -439.068634 -439.059782 -439.058838 -439.103979  31.747 -1739.785018 -1750.228023 -1760.303935 -1618.830775
55820    gdb_55821               CC(=O)OC1C2CCC12       3.59190    1.060200    0.974990   1.9363   76.14 -0.2607  0.0170  0.2777  1289.4487  0.158374 -423.032761 -423.023871 -423.022927 -423.068054  32.098 -1865.878559 -1877.186898 -1887.855806 -1738.514312
55821    gdb_55822               CC(=O)OC1C2COC12       3.55970    1.145300    1.082500   2.5445   68.47 -0.2411  0.0148  0.2559  1176.5571  0.134272 -458.944021 -458.935461 -458.934517 -458.978712  30.447 -1673.860177 -1683.597862 -1693.080778 -1559.233108
55822    gdb_55823               NC(=O)CC1C2CCC12       3.69043    0.975950    0.918670   4.0535   78.81 -0.2342  0.0395  0.2737  1336.3179  0.171525 -403.153607 -403.144651 -403.143707 -403.188365  33.672 -1929.439573 -1941.595050 -1952.856954 -1795.002045
55823    gdb_55824               NC(=O)CC1C2COC12       3.62934    1.145730    1.012050   3.9922   71.49 -0.2328  0.0364  0.2692  1187.8445  0.148590 -439.071745 -439.063580 -439.062636 -439.104973  31.157 -1741.737198 -1752.611302 -1762.687214 -1619.454519
55824    gdb_55825               NC(=O)CN1C2CCC12       3.82422    0.981010    0.911660   3.8566   76.16 -0.2323  0.0417  0.2739  1327.1179  0.159829 -419.192339 -419.183675 -419.182730 -419.226796  32.562 -1805.140080 -1816.589609 -1827.257890 -1676.891046
55825    gdb_55826               NC(=O)NC1C2CCC12       3.48834    1.082490    1.045270   3.5459   75.59 -0.2351  0.0553  0.2904  1233.4517  0.160402 -419.214123 -419.205254 -419.204309 -419.248708  33.175 -1818.809736 -1830.130626 -1840.798907 -1690.641023
55826    gdb_55827               NC(=O)NC1C2COC12       4.02730    0.979860    0.891360   2.4985   69.78 -0.2295  0.0559  0.2854  1305.6355  0.136684 -455.129901 -455.121562 -455.120618 -455.163817  31.207 -1629.626440 -1639.502177 -1648.985093 -1514.152862
55827    gdb_55828               NC(=O)OC1C2CCC12       3.68458    1.074240    0.992440   2.3315   72.16 -0.2562  0.0564  0.3126  1244.4485  0.148232 -439.096973 -439.088507 -439.087563 -439.131226  31.648 -1757.567995 -1768.253219 -1778.329131 -1635.928513
55828    gdb_55829               NC(=O)OC1C2COC12       3.67226    1.148930    1.090250   2.5616   64.66 -0.2384  0.0526  0.2910  1141.4832  0.124140 -475.008221 -475.000077 -474.999133 -475.042104  29.960 -1565.542084 -1574.651632 -1583.541552 -1456.785361
55829    gdb_55830       [O-]C(=O)CC1C2C[NH2+]C12       3.09085    1.289960    1.112210   6.6906   71.38 -0.2352  0.0349  0.2702  1123.1165  0.149239 -439.067347 -439.059584 -439.058640 -439.100314  29.646 -1738.977414 -1750.103776 -1760.179688 -1616.530955
55830    gdb_55831              CC(=N)OC1CC(=O)C1       4.85297    0.823290    0.761170   3.8813   74.47 -0.2417 -0.0208  0.2209  1492.4004  0.145201 -439.105511 -439.096276 -439.095332 -439.140652  33.204 -1762.925667 -1773.128336 -1783.204248 -1641.843413
55831    gdb_55832              CC(=O)CC1CC(=N)O1       3.76229    0.916110    0.815290   1.7686   74.56 -0.2514 -0.0222  0.2292  1413.9104  0.145827 -439.109104 -439.099918 -439.098974 -439.144537  32.778 -1765.180307 -1775.413724 -1785.489636 -1644.281285
55832    gdb_55833              CC(=O)CC1CC(=O)C1       4.77566    0.763490    0.705570   4.2489   76.63 -0.2401 -0.0193  0.2207  1594.3293  0.155720 -423.060207 -423.050512 -423.049568 -423.096515  34.353 -1883.101171 -1893.904366 -1904.573274 -1756.373846
55833    gdb_55834              CC(=O)CC1CC(=O)N1       4.49744    0.827570    0.756950   5.0916   73.68 -0.2457 -0.0264  0.2193  1501.0203  0.145667 -439.134300 -439.124936 -439.123992 -439.169736  33.289 -1780.991024 -1791.112744 -1801.188656 -1660.093885
55834    gdb_55835              CC(=O)CC1CC(=O)O1       3.77149    0.913970    0.817040   3.0454   69.51 -0.2550 -0.0256  0.2294  1391.0793  0.133785 -459.013823 -459.004800 -459.003856 -459.049245  31.767 -1717.661560 -1727.108708 -1736.591624 -1603.493200
55835    gdb_55836              CC(=O)CN1CC(=O)C1       4.44421    0.781710    0.770780   1.7391   73.87 -0.2413 -0.0346  0.2068  1496.7820  0.144169 -439.088456 -439.078995 -439.078051 -439.124293  33.208 -1752.223501 -1762.284353 -1772.360265 -1631.577993
55836    gdb_55837              CC(=O)NC1CC(=O)C1       5.28216    0.716900    0.707570   3.6536   75.37 -0.2422 -0.0275  0.2148  1609.8101  0.145157 -439.129120 -439.119445 -439.118501 -439.166858  33.778 -1777.740527 -1787.667092 -1797.743004 -1658.287914
55837    gdb_55838              CC(=O)OC1CC(=O)C1       4.97940    0.818250    0.760970   2.9503   70.07 -0.2492 -0.0279  0.2213  1474.7705  0.132655 -459.009587 -459.000310 -458.999365 -459.045458  32.383 -1715.003432 -1724.291193 -1733.773482 -1601.116824
55838    gdb_55839              NC(=O)CC1CC(=N)O1       4.46397    0.892900    0.778650   1.3937   71.03 -0.2485  0.0136  0.2620  1407.3590  0.136048 -455.183100 -455.174331 -455.173387 -455.217674  32.085 -1663.009292 -1672.615199 -1682.098115 -1547.948614
55839    gdb_55840              C1C(CC1=O)CC(=O)N       4.85334    0.776690    0.713620   5.4464   72.96 -0.2369 -0.0146  0.2223  1538.8407  0.145379 -439.131635 -439.121953 -439.121009 -439.168400  34.115 -1779.318712 -1789.240885 -1799.316797 -1659.255533
55840    gdb_55841              NC(=O)CC1CC(=O)N1       4.59091    0.849590    0.765270   6.4131   70.20 -0.2423  0.0160  0.2583  1442.3935  0.135637 -455.206256 -455.197096 -455.196152 -455.241424  32.853 -1677.539890 -1686.900442 -1696.383358 -1562.851953
55841    gdb_55842              NC(=O)CC1CC(=O)O1       4.49944    0.890370    0.777740   1.4086   65.98 -0.2516 -0.0051  0.2465  1384.9974  0.124014 -475.087815 -475.079208 -475.078264 -475.122298  31.088 -1615.488035 -1624.307047 -1633.196967 -1507.107818
55842    gdb_55843              C1C(=O)CN1CC(=O)N       4.89011    0.790720    0.761550   2.1558   70.30 -0.2421 -0.0353  0.2068  1463.6828  0.134588 -455.163910 -455.154940 -455.153996 -455.198606  32.456 -1650.967394 -1660.447172 -1669.930088 -1535.983272
55843    gdb_55844              C1C(CC1=O)NC(=O)N       5.39020    0.729730    0.714050   4.3547   70.92 -0.2391 -0.0247  0.2144  1556.3617  0.135044 -455.190552 -455.181449 -455.180505 -455.225817  33.225 -1667.685489 -1677.081808 -1686.564724 -1553.058420
55844    gdb_55845              C1C(CC1=O)OC(=O)N       5.10738    0.826660    0.767810   4.0803   66.20 -0.2461 -0.0249  0.2211  1428.8011  0.122478 -475.074137 -475.065257 -475.064313 -475.108982  31.994 -1606.904967 -1615.552668 -1624.442588 -1498.751908
55845    gdb_55846      [O-]C(=O)CC1CC(=[NH2+])N1       4.39368    0.901900    0.785530   8.2690   71.59 -0.2429  0.0080  0.2509  1399.5402  0.136402 -455.180729 -455.172124 -455.171180 -455.214383  31.947 -1661.521468 -1671.230287 -1680.713203 -1545.883482
55846    gdb_55847               CC(=N)OC1CC1(C)C       2.97624    1.019760    0.962500   2.0969   83.71 -0.2524  0.0326  0.2849  1389.0887  0.191427 -404.354569 -404.344122 -404.343178 -404.390068  38.430 -2055.202417 -2068.199383 -2080.647279 -1907.858911
55847    gdb_55848               CC(=N)OC1CC1(C)O       3.46353    0.928830    0.818350   2.0363   77.91 -0.2463  0.0314  0.2778  1466.6338  0.167475 -440.278850 -440.268531 -440.267586 -440.314665  37.471 -1871.354830 -1882.654384 -1893.915661 -1737.324555
55848    gdb_55849               CC(=O)CC1CC1(C)C       3.21929    0.821410    0.791410   2.7810   87.53 -0.2343 -0.0067  0.2275  1603.7645  0.202449 -388.310052 -388.299175 -388.298231 -388.347173  39.440 -2175.871770 -2189.488088 -2202.528980 -2023.168710
55849    gdb_55850               CC(=O)CC1CC1(C)O       3.30013    0.815050    0.793140   4.0437   80.25 -0.2358 -0.0083  0.2275  1553.6579  0.178592 -424.234390 -424.223747 -424.222803 -424.271470  38.371 -1992.059951 -2004.045373 -2015.900273 -1852.446101
55850    gdb_55851               CC(=O)CC1NC1(C)C       3.54856    0.819750    0.734680   2.1379   83.84 -0.2345 -0.0079  0.2266  1640.8275  0.190634 -404.357947 -404.347087 -404.346142 -404.395039  38.848 -2057.322142 -2070.059947 -2082.507216 -1910.978258
55851    gdb_55852               CC(=O)CC1OC1(C)C       3.62634    0.823360    0.737080   3.2894   80.22 -0.2465 -0.0130  0.2336  1620.8851  0.177773 -424.242099 -424.231314 -424.230370 -424.279137  38.218 -1996.897418 -2008.793733 -2020.648633 -1857.257213
55852    gdb_55853               CC(=O)CN1CC1(C)C       3.28775    0.885180    0.789730   2.9429   83.96 -0.2293 -0.0072  0.2221  1542.8094  0.190217 -404.346616 -404.335859 -404.334915 -404.383244  38.741 -2050.211838 -2063.014276 -2075.462172 -1903.576789
55853    gdb_55854               CC(=O)NC1CC1(C)C       3.01800    1.007910    0.934280   3.2120   83.72 -0.2362  0.0322  0.2683  1408.6726  0.191443 -404.382430 -404.371547 -404.370603 -404.419419  38.994 -2072.685445 -2085.408817 -2097.856713 -1926.276927
55854    gdb_55855               CC(=O)NC1CC1(C)O       3.11630    1.012290    0.931440   4.0594   76.67 -0.2351  0.0311  0.2662  1360.8728  0.167912 -440.305099 -440.294663 -440.293718 -440.340968  37.783 -1887.826314 -1899.052450 -1910.313726 -1753.829924
55855    gdb_55856               CC(=O)OC1CC1(C)C       2.99843    1.001570    0.963150   1.6943   79.96 -0.2583  0.0161  0.2744  1384.6423  0.178901 -424.260908 -424.250348 -424.249404 -424.297598  37.637 -2008.700235 -2020.737740 -2032.592640 -1868.841656
55856    gdb_55857               CC(=O)OC1CC1(C)O       3.10406    0.962520    0.926000   3.1378   73.49 -0.2580  0.0151  0.2731  1377.0625  0.155022 -460.183716 -460.173386 -460.172441 -460.220765  36.570 -1823.928327 -1834.332426 -1845.000707 -1697.409962
55857    gdb_55858               CC1(C)CC1CC(N)=O       3.48756    0.820840    0.758990   3.8393   83.51 -0.2340  0.0385  0.2725  1589.0094  0.192220 -404.382972 -404.372292 -404.371348 -404.419351  39.136 -2073.025555 -2085.876312 -2098.324208 -1926.234257
55858    gdb_55859               CC1(C)CC1NC(N)=O       3.03934    1.027340    0.947740   3.3006   79.77 -0.2375  0.0546  0.2921  1359.7106  0.181524 -420.444227 -420.433976 -420.433032 -420.479484  38.221 -1962.859447 -1975.090225 -1986.945125 -1821.741458
55859    gdb_55860               CC1(C)CC1OC(N)=O       3.02146    1.037400    0.987690   2.1785   75.92 -0.2533  0.0556  0.3089  1324.2166  0.168758 -440.325161 -440.315019 -440.314075 -440.360808  37.189 -1900.415399 -1911.826023 -1923.087927 -1766.279703
55860    gdb_55861               CC1(CN1CC(=O)N)C       3.43657    0.886320    0.793940   3.8289   80.48 -0.2286  0.0421  0.2707  1508.8212  0.180466 -420.422546 -420.412188 -420.411244 -420.458350  38.053 -1949.254425 -1961.418059 -1973.272959 -1808.479683
55861    gdb_55862               CC1(C)NC1CC(N)=O       3.63283    0.833270    0.823210   4.2417   80.44 -0.2312  0.0380  0.2692  1512.5464  0.181717 -420.431873 -420.421765 -420.420820 -420.467236  37.572 -1955.107201 -1967.427713 -1979.281985 -1814.055728
55862    gdb_55863       CC1(C)[NH2+]C1CC([O-])=O       3.75901    0.860390    0.847840   6.2614   76.45 -0.2483  0.0271  0.2755  1454.1150  0.169838 -440.313073 -440.303516 -440.302572 -440.347949  35.357 -1892.830070 -1904.607787 -1915.869691 -1758.210565
55863    gdb_55864               CC1(C)OC1CC(N)=O       3.75191    0.843520    0.828900   3.7400   76.59 -0.2385  0.0319  0.2704  1486.4540  0.168664 -440.316751 -440.306601 -440.305657 -440.352337  37.140 -1895.138048 -1906.543652 -1917.805556 -1760.964074
55864    gdb_55865       CC1([NH3+])CC1CC([O-])=O       2.89655    1.042530    0.945030   5.7571   75.52 -0.2421  0.0208  0.2628  1320.5779  0.169881 -440.304049 -440.294342 -440.293398 -440.338819  36.413 -1887.167429 -1898.851019 -1910.112923 -1752.481407
55865    gdb_55866               CC1(O)CC1CC(N)=O       3.58518    0.822900    0.756350   4.4879   76.33 -0.2354  0.0371  0.2725  1536.7307  0.168338 -440.307624 -440.297192 -440.296248 -440.343840  38.071 -1889.410774 -1900.639420 -1911.901324 -1755.632130
55866    gdb_55867               CC1(O)CC1NC(N)=O       3.13939    1.026650    0.943710   4.2767   72.76 -0.2356  0.0546  0.2901  1315.2832  0.157830 -456.367060 -456.357146 -456.356202 -456.401893  37.077 -1778.103227 -1788.767743 -1799.436651 -1649.834113
55867    gdb_55868               CC1(O)CC1OC(N)=O       3.11311    1.004990    0.970630   3.3380   69.16 -0.2519  0.0548  0.3067  1301.7216  0.144926 -476.247783 -476.237909 -476.236965 -476.283537  36.093 -1715.526775 -1725.327838 -1735.403750 -1594.573160
55868    gdb_55869                CC(=N)OC1CC1C#C       2.41254    1.242210    1.024670   2.1613   79.15 -0.2459  0.0293  0.2752  1247.9926  0.144927 -401.906435 -401.896928 -401.895983 -401.941311  34.779 -1774.679538 -1784.712152 -1794.787437 -1653.687018
55869    gdb_55870                CC(=N)OC1CC1C#N       2.45995    1.235960    1.031350   4.6625   74.23 -0.2762  0.0146  0.2908  1223.7236  0.134635 -418.012976 -418.003837 -418.002893 -418.047739  32.657 -1692.930803 -1702.305160 -1711.788076 -1578.244748
55870    gdb_55871                CC(=O)CC1CC1C#C       3.14387    0.902030    0.748340   1.8154   82.43 -0.2424 -0.0102  0.2322  1521.3329  0.155603 -385.868394 -385.858333 -385.857388 -385.904941  36.000 -1899.412640 -1909.986794 -1920.655074 -1773.091313
55871    gdb_55872                CC(=O)CC1CC1C#N       3.19772    0.903590    0.751760   1.8759   77.12 -0.2554 -0.0204  0.2350  1489.5412  0.145463 -401.976780 -401.967114 -401.966170 -402.013080  33.792 -1818.821659 -1828.754499 -1838.830411 -1698.722711
55872    gdb_55873                CC(=O)CC1NC1C#C       3.30805    0.888940    0.747640   1.7892   79.07 -0.2431 -0.0111  0.2320  1508.8059  0.144323 -401.907910 -401.898034 -401.897090 -401.944236  35.048 -1775.605114 -1785.406177 -1795.482089 -1655.522482
55873    gdb_55874                CC(=O)CC1NC1C#N       3.36086    0.890760    0.750370   2.4417   73.85 -0.2565 -0.0217  0.2348  1477.4951  0.134030 -418.014484 -418.004975 -418.004031 -418.050564  32.960 -1693.877087 -1703.019265 -1712.502181 -1580.017461
55874    gdb_55875                CC(=O)CC1OC1C#C       3.36295    0.893150    0.756460   3.3175   75.31 -0.2513 -0.0163  0.2349  1482.9725  0.131464 -421.788642 -421.778870 -421.777926 -421.824952  34.283 -1713.034309 -1722.012080 -1731.494996 -1599.679201
55875    gdb_55876                CC(=O)CC1OC1C#N       3.40482    0.896860    0.759280   2.1901   70.21 -0.2633 -0.0276  0.2358  1451.5748  0.121091 -437.893020 -437.883601 -437.882657 -437.929085  32.255 -1629.928272 -1638.238374 -1647.128294 -1522.796798
55876    gdb_55877                CC(=O)CN1CC1C#C       3.31238    0.924080    0.794940   2.4224   79.84 -0.2372 -0.0124  0.2248  1442.9873  0.143881 -401.897548 -401.887741 -401.886796 -401.933575  34.928 -1769.102866 -1778.947227 -1789.022511 -1648.832608
55877    gdb_55878                CC(=O)CN1CC1C#N       3.27358    0.971560    0.814320   1.7004   74.53 -0.2551 -0.0241  0.2310  1391.6822  0.133526 -418.004032 -417.994623 -417.993679 -418.039348  32.860 -1687.318363 -1696.523292 -1706.006208 -1572.979320
55878    gdb_55879                CC(=O)NC1CC1C#C       2.93281    1.006860    0.794530   2.9503   81.11 -0.2394  0.0261  0.2655  1431.2890  0.145091 -401.937268 -401.927372 -401.926428 -401.973737  35.275 -1794.027523 -1803.816036 -1813.891948 -1674.034625
55879    gdb_55880                CC(=O)NC1CC1C#N       2.89743    1.007450    0.810990   1.5682   75.96 -0.2546  0.0113  0.2659  1398.4385  0.134783 -418.043822 -418.034265 -418.033321 -418.080576  33.191 -1712.286946 -1721.399004 -1730.881920 -1598.850261
55880    gdb_55881                CC(=O)OC1CC1C#C       2.44683    1.229020    1.009570   1.7839   75.21 -0.2469  0.0115  0.2584  1242.8681  0.132513 -421.813276 -421.803730 -421.802786 -421.848875  33.950 -1728.492366 -1737.611954 -1747.094870 -1614.691099
55881    gdb_55882                CC(=O)OC1CC1C#N       2.49437    1.235930    1.020470   3.7659   70.14 -0.2831 -0.0014  0.2817  1212.0651  0.122281 -437.920751 -437.911588 -437.910643 -437.956214  31.778 -1647.329724 -1655.800468 -1664.689761 -1539.820490
55882    gdb_55883                NC(=O)CC1CC1C#C       3.25716    0.906670    0.766660   3.8370   79.14 -0.2377  0.0311  0.2688  1461.1010  0.145772 -401.938185 -401.928426 -401.927482 -401.973767  35.511 -1794.602949 -1804.477431 -1814.553343 -1674.053450
55883    gdb_55884                NC(=O)CC1CC1C#N       3.31874    0.898040    0.762320   2.1004   73.50 -0.2573  0.0217  0.2790  1447.8104  0.135413 -418.048206 -418.038727 -418.037783 -418.084152  33.404 -1715.037945 -1724.198949 -1733.681865 -1601.094234
55884    gdb_55885                NC(=O)CC1NC1C#C       3.39531    0.902470    0.846070   3.8118   76.00 -0.2359  0.0185  0.2544  1385.5288  0.135206 -417.980935 -417.971722 -417.970777 -418.015800  33.931 -1672.824787 -1682.152709 -1691.634997 -1558.202738
55885    gdb_55886                NC(=O)CC1NC1C#N       3.49508    0.885820    0.765410   1.9988   70.26 -0.2581  0.0123  0.2704  1431.4979  0.124079 -434.086201 -434.076930 -434.075986 -434.121838  32.501 -1590.275978 -1598.678324 -1607.568244 -1482.515740
55886    gdb_55887                NC(=O)CC1OC1C#C       3.45125    0.915570    0.860810   3.1278   72.11 -0.2432  0.0024  0.2456  1354.3385  0.122240 -437.862403 -437.853236 -437.852292 -437.897326  33.298 -1610.715829 -1619.184063 -1628.073983 -1502.867740
55887    gdb_55888                NC(=O)CC1OC1C#N       3.54769    0.894270    0.778650   2.0143   66.63 -0.2643 -0.0066  0.2577  1401.6108  0.111173 -453.964927 -453.955761 -453.954816 -454.000423  31.774 -1526.446390 -1534.026072 -1542.322368 -1425.335238
55888    gdb_55889                NC(=O)CN1CC1C#C       3.41546    0.936630    0.791020   3.3982   76.33 -0.2359  0.0219  0.2578  1409.3170  0.134209 -417.972805 -417.963407 -417.962463 -418.007874  34.228 -1667.723139 -1676.934971 -1686.417887 -1553.229102
55889    gdb_55890                NC(=O)CN1CC1C#N       3.47563    0.935650    0.794170   5.4620   71.09 -0.2508 -0.0004  0.2504  1380.1736  0.123861 -434.077307 -434.068261 -434.067317 -434.112172  32.198 -1584.694913 -1593.238448 -1602.128368 -1476.450238
55890    gdb_55891                NC(=O)NC1CC1C#C       2.99916    1.009020    0.801760   2.9956   76.92 -0.2364  0.0356  0.2720  1394.3316  0.134958 -417.998693 -417.989322 -417.988378 -418.033889  34.687 -1683.968092 -1693.196867 -1702.679783 -1569.553749
55891    gdb_55892                NC(=O)NC1CC1C#N       2.82874    1.044870    0.851400   1.4030   71.59 -0.2488  0.0201  0.2689  1332.0822  0.124266 -434.105716 -434.096467 -434.095523 -434.141411  33.001 -1602.521817 -1610.937967 -1619.827887 -1494.797974
55892    gdb_55893                NC(=O)OC1CC1C#C       2.50959    1.222220    1.006810   2.1635   71.51 -0.2436  0.0421  0.2857  1216.0700  0.122342 -437.877597 -437.868442 -437.867498 -437.912486  33.502 -1620.250201 -1628.725965 -1637.615885 -1512.380776
55893    gdb_55894                NC(=O)OC1CC1C#N       2.57085    1.219950    1.008430   2.9071   66.52 -0.2777  0.0231  0.3009  1191.1397  0.112133 -453.985624 -453.976853 -453.975909 -454.020480  31.303 -1539.433944 -1547.261491 -1555.558415 -1437.921186
55894    gdb_55895                CC(=N)OC1CC1C=O       2.49009    1.114480    0.924280   3.8596   74.77 -0.2536 -0.0272  0.2264  1324.2936  0.145075 -439.086598 -439.077164 -439.076220 -439.121844  33.573 -1751.057589 -1761.135384 -1771.211296 -1630.041224
55895    gdb_55896                CC(=O)CC1CC1C=O       3.63434    0.760370    0.673680   2.6081   78.19 -0.2490 -0.0213  0.2277  1654.3023  0.155909 -423.046985 -423.037067 -423.036123 -423.083492  34.695 -1874.804247 -1885.467507 -1896.136415 -1748.201796
55896    gdb_55897                CC(=O)CC1CN1C=O       3.71746    0.864760    0.744510   5.2308   74.81 -0.2488 -0.0233  0.2255  1514.2662  0.144589 -439.101369 -439.091583 -439.090639 -439.137728  33.588 -1760.326525 -1770.183436 -1780.259348 -1640.008577
55897    gdb_55898                CC(=O)CC1NC1C=O       3.74076    0.767740    0.683050   1.8492   74.45 -0.2505 -0.0300  0.2205  1621.9709  0.144461 -439.087661 -439.077855 -439.076911 -439.124160  33.918 -1751.724631 -1761.568993 -1771.644905 -1631.494535
55898    gdb_55899                CC(=O)CC1OC1C=O       3.82056    0.769770    0.691200   2.7858   70.93 -0.2605 -0.0444  0.2161  1596.8056  0.131519 -458.966702 -458.957004 -458.956060 -459.003080  33.211 -1688.092709 -1697.116288 -1706.599204 -1574.524247
55899    gdb_55900                CC(=O)CN1CC1C=O       3.83537    0.777340    0.717520   2.1940   75.71 -0.2456 -0.0415  0.2041  1567.3460  0.144008 -439.074656 -439.064930 -439.063986 -439.110783  33.798 -1743.563877 -1753.458439 -1763.534351 -1623.100347
55900    gdb_55901                CC(=O)NC1CC1C=O       2.53523    1.071630    0.884300   5.7524   74.75 -0.2427 -0.0182  0.2245  1362.6149  0.145114 -439.114401 -439.104499 -439.103554 -439.151705  34.154 -1768.504222 -1778.288342 -1788.363627 -1648.779270
55901    gdb_55902                CC(=O)OC1CC1C=O       2.67901    0.987500    0.867800   3.4635   71.52 -0.2515 -0.0244  0.2271  1384.2208  0.132692 -458.993186 -458.983698 -458.982753 -459.029446  32.734 -1704.711657 -1713.867014 -1723.349302 -1591.069150
55902    gdb_55903                NC(=O)CC1CC1C=O       3.78152    0.756400    0.685700   3.7748   74.59 -0.2476 -0.0188  0.2288  1606.8474  0.145847 -439.118212 -439.108485 -439.107541 -439.154378  34.301 -1770.895659 -1780.789593 -1790.865505 -1650.456602
55903    gdb_55904                NC(=O)CC1CN1C=O       3.68440    0.881090    0.757970   6.0732   71.12 -0.2472  0.0066  0.2537  1458.3635  0.134430 -455.172788 -455.163161 -455.162216 -455.209080  33.261 -1656.538419 -1665.605924 -1675.088212 -1542.555801
55904    gdb_55905                NC(=O)CC1NC1C=O       4.00981    0.788030    0.736300   3.5620   70.89 -0.2462 -0.0426  0.2036  1506.1290  0.135167 -455.159163 -455.149903 -455.148958 -455.194584  32.965 -1647.988609 -1657.286410 -1666.768698 -1533.459431
55905    gdb_55906                NC(=O)CC1OC1C=O       4.00892    0.766010    0.706850   3.7009   67.36 -0.2606 -0.0434  0.2172  1546.0305  0.121469 -475.038404 -475.028883 -475.027939 -475.074513  32.796 -1584.482188 -1592.727656 -1601.617576 -1477.122301
55906    gdb_55907                NC(=O)CN1CC1C=O       3.98409    0.789020    0.714780   3.3899   72.19 -0.2451 -0.0419  0.2032  1530.3122  0.134292 -455.150076 -455.140757 -455.139813 -455.185324  33.114 -1642.286434 -1651.547212 -1661.030128 -1527.648698
55907    gdb_55908                NC(=O)NC1CC1C=O       2.59120    1.058410    0.884980   5.4641   70.82 -0.2408 -0.0159  0.2249  1333.4960  0.135257 -455.176589 -455.167330 -455.166386 -455.212052  33.355 -1658.923580 -1668.222009 -1677.704925 -1544.420758
55908    gdb_55909                NC(=O)OC1CC1C=O       3.56725    0.891950    0.758110   2.2545   67.64 -0.2512 -0.0216  0.2296  1437.8891  0.122412 -475.057550 -475.048370 -475.047426 -475.093380  32.357 -1596.496475 -1604.955924 -1613.845844 -1488.961513
55909    gdb_55910        [O-]C(=O)CC1CN1C=[NH2+]       3.02589    1.116250    0.874050   7.9759   74.20 -0.2308 -0.0106  0.2202  1288.5742  0.135170 -455.123833 -455.115218 -455.114274 -455.157381  31.886 -1625.818716 -1635.521260 -1645.004176 -1510.114214
55910    gdb_55911               CC(=N)OC1CC2CC12       3.93205    1.026100    0.908960   1.0109   80.43 -0.2519  0.0349  0.2867  1346.0135  0.170814 -403.132760 -403.123918 -403.122974 -403.167041  33.019 -1916.357893 -1928.584906 -1939.846810 -1781.621043
55911    gdb_55912               CC(=N)OC1CC2NC12       4.02888    1.022660    0.907290   0.9551   77.24 -0.2298  0.0358  0.2656  1328.7065  0.159277 -419.168039 -419.159323 -419.158379 -419.202255  32.273 -1789.891611 -1801.308510 -1811.977418 -1661.491347
55912    gdb_55913               CC(=N)OC1CC2OC12       4.07536    1.025550    0.910510   1.2691   73.21 -0.2531  0.0299  0.2829  1305.3823  0.146394 -439.051374 -439.042740 -439.041796 -439.085596  31.536 -1728.954212 -1739.534014 -1749.609926 -1607.295278
55913    gdb_55914               CC(=N)OC1CN2CC12       4.04873    1.012060    0.901620   1.6146   76.41 -0.2483  0.0272  0.2755  1328.8634  0.159191 -419.164816 -419.156169 -419.155225 -419.198839  32.051 -1787.869150 -1799.329347 -1809.998255 -1659.347777
55914    gdb_55915               CC(=O)CC1CC2CC12       4.01945    0.910150    0.827300   2.3504   82.41 -0.2396 -0.0079  0.2317  1459.8944  0.181150 -387.084465 -387.075160 -387.074215 -387.119977  34.277 -2034.656517 -2047.482173 -2059.336446 -1894.314757
55915    gdb_55916               CC(=O)CC1CC2CN12       3.48938    1.064920    0.906140   3.4672   79.21 -0.2362 -0.0082  0.2281  1316.0974  0.170058 -403.120421 -403.111450 -403.110506 -403.155254  33.190 -1908.615059 -1920.761123 -1932.023027 -1774.224594
55916    gdb_55917               CC(=O)CC1CC2NC12       3.99951    0.936380    0.847550   2.4750   79.20 -0.2282 -0.0043  0.2239  1412.7230  0.169795 -403.124500 -403.115367 -403.114423 -403.159732  33.467 -1911.174668 -1923.219076 -1934.480980 -1777.034579
55917    gdb_55918               CC(=O)CC1CC2OC12       4.03793    0.940460    0.851570   1.4173   75.19 -0.2441 -0.0100  0.2341  1387.1876  0.156923 -423.008452 -422.999401 -422.998457 -423.043679  32.740 -1850.624442 -1861.831753 -1872.500661 -1723.218780
55918    gdb_55919               CC(=O)CC1CN2CC12       4.21870    0.909630    0.827320   3.6399   78.59 -0.2297 -0.0150  0.2147  1434.8396  0.169706 -403.121384 -403.112247 -403.111303 -403.156695  33.266 -1909.219350 -1921.261248 -1932.523152 -1775.128835
55919    gdb_55920               CC(=O)CC1OC2CC12       3.82963    0.994180    0.932420   3.3464   75.85 -0.2386 -0.0095  0.2291  1314.1855  0.157522 -423.001606 -422.992810 -422.991866 -423.035985  32.558 -1846.328516 -1857.695841 -1868.364749 -1718.390726
55920    gdb_55921               CC(=O)CN1CC2CC12       3.99550    0.936670    0.884150   3.0166   79.67 -0.2192 -0.0100  0.2091  1380.2573  0.169231 -403.115040 -403.105891 -403.104947 -403.150357  33.432 -1905.238433 -1917.272801 -1928.534705 -1771.151683
55921    gdb_55922               CC(=O)NC1CC2CC12       4.08808    0.901330    0.831610   3.4225   81.21 -0.2391  0.0362  0.2752  1450.3728  0.170770 -403.156873 -403.147615 -403.146671 -403.193496  33.587 -1931.489017 -1943.454986 -1954.716890 -1798.221793
55922    gdb_55923               CC(=O)NC1CC2NC12       4.05666    0.927980    0.855220   3.5287   78.00 -0.2338  0.0385  0.2724  1400.5449  0.159620 -419.197859 -419.188887 -419.187943 -419.233344  32.578 -1808.603930 -1819.860186 -1830.529094 -1680.999975
55923    gdb_55924               CC(=O)NC1CC2OC12       4.12593    0.925450    0.855940   2.0741   74.05 -0.2427  0.0316  0.2743  1381.1226  0.146627 -439.080312 -439.071378 -439.070434 -439.116192  31.915 -1747.113068 -1757.504617 -1767.580529 -1626.494543
55924    gdb_55925               CC(=O)NC1CN2CC12       4.27565    0.887160    0.826990   3.6834   77.37 -0.2410  0.0277  0.2687  1435.9858  0.159210 -419.192686 -419.183591 -419.182646 -419.228973  32.627 -1805.357826 -1816.536899 -1827.205179 -1678.257133
55925    gdb_55926               CC(=O)OC1CC2CC12       4.02222    1.018310    0.908020   1.9051   75.99 -0.2608  0.0188  0.2796  1329.2444  0.158305 -423.037630 -423.028750 -423.027806 -423.072632  32.186 -1868.933900 -1880.248515 -1890.917423 -1741.387048
55926    gdb_55927               CC(=O)OC1CC2NC12       3.80729    1.053970    1.003940   1.5598   72.48 -0.2345  0.0197  0.2542  1254.8172  0.146834 -439.073677 -439.064965 -439.064021 -439.108377  31.401 -1742.949546 -1753.480402 -1763.556314 -1621.590560
55927    gdb_55928               CC(=O)OC1CC2OC12       4.16765    1.019280    0.910680   0.9927   68.86 -0.2621  0.0132  0.2753  1287.2615  0.133866 -458.955920 -458.947245 -458.946301 -458.990913  30.701 -1681.326907 -1690.992428 -1700.475344 -1566.889345
55928    gdb_55929               CC(=O)OC1CN2CC12       3.92106    1.023830    0.985530   2.2161   72.07 -0.2465  0.0102  0.2566  1269.1577  0.146770 -439.073260 -439.064551 -439.063607 -439.108075  31.198 -1742.687874 -1753.220613 -1763.296525 -1621.401052
55929    gdb_55930               NC(=O)CC1CC2CC12       4.00835    0.909950    0.851010   3.1450   78.84 -0.2421  0.0344  0.2766  1410.0511  0.171102 -403.155525 -403.146384 -403.145440 -403.190905  33.882 -1930.643135 -1942.682523 -1953.944427 -1796.595918
55930    gdb_55931               NC(=O)CC1CC2NC12       4.02763    0.940950    0.864970   2.5840   75.45 -0.2273  0.0367  0.2641  1364.5425  0.159656 -419.195635 -419.186636 -419.185692 -419.231266  33.122 -1807.208350 -1818.447663 -1829.116571 -1679.696011
55931    gdb_55932               NC(=O)CC1CC2OC12       4.07673    0.946910    0.867980   1.8710   71.46 -0.2461  0.0328  0.2789  1338.7366  0.146610 -439.079843 -439.070770 -439.069826 -439.115743  32.478 -1746.818766 -1757.123091 -1767.199003 -1626.212791
55932    gdb_55933               NC(=O)CC1CN2CC12       4.34479    0.924580    0.835470   4.7737   75.03 -0.2277  0.0283  0.2561  1384.2846  0.159404 -419.192739 -419.183615 -419.182670 -419.228333  33.006 -1805.391084 -1816.551959 -1827.220239 -1677.855527
55933    gdb_55934               NC(=O)CC1OC2CC12       4.28304    0.989440    0.895830   4.1299   72.14 -0.2362  0.0357  0.2720  1299.1344  0.147805 -439.076360 -439.068011 -439.067067 -439.110092  31.715 -1744.633152 -1755.391794 -1765.467706 -1622.666738
55934    gdb_55935               NC(=O)CN1CC2CC12       4.28300    0.944880    0.878190   3.9420   76.14 -0.2230  0.0372  0.2603  1347.7632  0.159771 -419.190724 -419.182090 -419.181146 -419.224706  32.626 -1804.126653 -1815.595008 -1826.263916 -1675.579552
55935    gdb_55936               NC(=O)NC1CC2CC12       4.21711    0.920310    0.841930   3.4588   76.79 -0.2385  0.0591  0.2976  1397.6666  0.160587 -419.218279 -419.209540 -419.208596 -419.253181  33.051 -1821.417664 -1832.820130 -1843.489038 -1693.447871
55936    gdb_55937               NC(=O)NC1CC2NC12       4.19050    0.946170    0.864520   3.5217   73.61 -0.2318  0.0621  0.2939  1350.4409  0.149383 -435.259332 -435.250863 -435.249918 -435.293438  32.060 -1698.574619 -1709.257332 -1719.332617 -1576.482703
55937    gdb_55938               NC(=O)NC1CC2OC12       4.26393    0.943190    0.864570   1.9441   69.63 -0.2402  0.0554  0.2957  1331.2272  0.136452 -455.141897 -455.133496 -455.132552 -455.175965  31.391 -1637.154038 -1646.990869 -1656.473785 -1521.775841
55938    gdb_55939               NC(=O)NC1CN2CC12       4.43486    0.897350    0.832410   4.1718   73.16 -0.2398  0.0515  0.2913  1391.1132  0.149042 -435.254286 -435.245717 -435.244772 -435.288596  32.120 -1695.408209 -1706.028171 -1716.103456 -1573.444305
55939    gdb_55940               NC(=O)OC1CC2CC12       4.15294    1.022750    0.914150   2.2758   72.21 -0.2605  0.0578  0.3183  1291.0146  0.148195 -439.101934 -439.093490 -439.092545 -439.135930  31.721 -1760.681067 -1771.380096 -1781.455380 -1638.880316
55940    gdb_55941               NC(=O)OC1CC2NC12       4.27055    1.016570    0.909250   2.0302   69.03 -0.2347  0.0581  0.2928  1276.0129  0.136655 -455.137359 -455.129040 -455.128096 -455.171369  30.962 -1634.306402 -1644.194689 -1653.677605 -1518.891810
55941    gdb_55942               NC(=O)OC1CC2OC12       4.33084    1.011660    0.909460   1.2145   65.16 -0.2588  0.0542  0.3129  1257.8635  0.123618 -475.020533 -475.012188 -475.011244 -475.054975  30.367 -1573.267974 -1582.251393 -1591.141313 -1464.862030
55942    gdb_55943               NC(=O)OC1CN2CC12       4.30203    1.023380    0.918580   3.3894   68.44 -0.2427  0.0502  0.2929  1263.9070  0.136602 -455.137428 -455.129116 -455.128172 -455.171329  30.793 -1634.349701 -1644.242380 -1653.725296 -1518.866709
55943    gdb_55944       [O-]C(=O)CC1CC2[NH2+]C12       4.05127    1.010560    0.907890  16.2069   75.39 -0.1520 -0.0191  0.1330  1274.8620  0.147319 -438.998187 -438.989934 -438.988990 -439.032356  31.078 -1695.578891 -1706.397774 -1716.473686 -1573.886698
55944    gdb_55945        [O-]C(=O)CC1C[NH+]2CC12       4.47962    0.972220    0.887030   5.2800   71.36 -0.2612  0.0175  0.2787  1302.3600  0.149639 -439.101011 -439.093059 -439.092115 -439.134241  29.681 -1760.101877 -1771.109640 -1781.185552 -1637.820453
55945    gdb_55946       [O-]C(=O)CC1[NH2+]C2CC12       4.17131    1.012170    0.922700   6.1636   71.93 -0.2459  0.0271  0.2730  1268.9585  0.149195 -439.075353 -439.067586 -439.066642 -439.108120  29.986 -1744.001251 -1755.125103 -1765.201015 -1621.429290
55946    gdb_55947        [O-]C(=O)C[NH+]1CC2CC12       4.02832    0.961990    0.927460   5.5161   72.36 -0.2417  0.0208  0.2625  1299.3281  0.148165 -439.070926 -439.062905 -439.061961 -439.104395  30.256 -1741.223268 -1752.187733 -1762.263645 -1619.091819
55947    gdb_55948                CC(=N)OC1CC=CC1       3.66233    1.002860    0.927320   1.1509   81.57 -0.2376  0.0295  0.2670  1353.4397  0.170948 -403.176313 -403.167252 -403.166308 -403.211185  33.244 -1943.687792 -1955.777381 -1967.039285 -1809.321800
55948    gdb_55949                CC(=N)OC1CN=CO1       4.09289    1.002880    0.942990   2.5143   70.33 -0.2569  0.0167  0.2736  1286.4603  0.136202 -455.172006 -455.163458 -455.162514 -455.206470  30.334 -1656.047707 -1665.792294 -1675.275210 -1540.918003
55949    gdb_55950                CC(=O)CC1CC=CC1       4.13289    0.871310    0.783300   2.4901   83.88 -0.2345 -0.0095  0.2249  1512.9180  0.181488 -387.129878 -387.120406 -387.119462 -387.165589  34.415 -2063.153583 -2075.874446 -2087.729346 -1922.936697
55950    gdb_55951                CC(=O)CC1CN=CO1       3.74595    0.996620    0.893600   1.6924   72.53 -0.2471 -0.0189  0.2283  1320.0543  0.147062 -439.121616 -439.112677 -439.111732 -439.157045  31.410 -1773.031700 -1783.420111 -1793.495396 -1652.130168
55951    gdb_55952                CC(=O)CN1CC=CC1       3.85621    0.908630    0.882950   2.9622   81.05 -0.2119 -0.0101  0.2018  1396.5637  0.169494 -403.160396 -403.150983 -403.150039 -403.196262  33.560 -1933.699731 -1945.568437 -1956.830341 -1799.957483
55952    gdb_55953                CC(=O)NC1CC=CC1       3.77066    0.886710    0.882170   3.4136   82.08 -0.2396  0.0182  0.2578  1431.4122  0.171102 -403.200355 -403.190994 -403.190050 -403.236812  33.660 -1958.774364 -1970.675699 -1981.937603 -1825.402973
55953    gdb_55954                CC(=O)OC1CC=CC1       3.72793    0.997060    0.930450   1.8096   77.15 -0.2448  0.0186  0.2634  1333.8640  0.158497 -423.081478 -423.072408 -423.071463 -423.117055  32.366 -1896.448915 -1907.644303 -1918.312583 -1769.262881
55954    gdb_55955                CC(=O)OC1CN=CO1       4.20136    0.987010    0.940640   1.5096   66.00 -0.2657  0.0004  0.2661  1273.6456  0.123782 -475.076434 -475.067928 -475.066984 -475.111199  29.461 -1608.346355 -1617.228745 -1626.118665 -1500.143096
55955    gdb_55956                NC(=O)CC1CC=CC1       3.64508    0.917070    0.895630   3.2452   79.99 -0.2351  0.0303  0.2654  1387.6526  0.171464 -403.200559 -403.191243 -403.190299 -403.236384  33.958 -1958.902375 -1970.831949 -1982.093853 -1825.134399
55956    gdb_55957                NC(=O)CC1CN=CO1       4.26698    0.983700    0.836890   2.4277   68.83 -0.2445  0.0089  0.2534  1317.4502  0.137219 -455.194930 -455.186369 -455.185425 -455.229697  30.782 -1670.432723 -1680.169153 -1689.652069 -1555.493155
55957    gdb_55958                C1C=CCN1CC(=O)N       4.21996    0.915750    0.869660   3.9040   77.49 -0.2162  0.0135  0.2297  1367.5572  0.159905 -419.236114 -419.227210 -419.226266 -419.270564  32.837 -1832.609287 -1843.908214 -1854.577122 -1704.355860
55958    gdb_55959                NC(=O)NC1CC=CC1       3.80142    0.929110    0.902910   3.3352   77.55 -0.2402  0.0214  0.2616  1363.3656  0.161048 -419.261648 -419.252864 -419.251919 -419.296587  32.978 -1848.632101 -1860.006329 -1870.674610 -1720.685526
55959    gdb_55960                NC(=O)OC1CC=CC1       3.83307    1.004930    0.941370   2.2641   73.37 -0.2424  0.0261  0.2685  1292.1441  0.148355 -439.145770 -439.137144 -439.136200 -439.180183  31.925 -1788.188552 -1798.773374 -1808.849286 -1666.649471
55960    gdb_55961                NC(=O)OC1CN=CO1       4.36061    0.986230    0.948230   2.4339   62.25 -0.2638  0.0150  0.2787  1236.9701  0.113557 -491.141923 -491.133745 -491.132801 -491.175891  29.110 -1500.837121 -1509.036153 -1517.333077 -1398.511111
55961    gdb_55962         [O-]C(=O)CC1C[NH+]=CN1       4.41752    0.979750    0.828170   7.8735   70.14 -0.2427 -0.0028  0.2400  1320.4754  0.138240 -455.198721 -455.190728 -455.189783 -455.232019  29.439 -1672.811610 -1682.904464 -1692.386753 -1556.950230
55962    gdb_55963         [O-]C(=O)C[NH+]1CC=CC1       4.31951    0.923990    0.881970   5.3527   73.55 -0.2356  0.0022  0.2379  1334.7665  0.148441 -439.116270 -439.108015 -439.107070 -439.150076  30.420 -1769.677036 -1780.494664 -1790.569949 -1647.757058
55963    gdb_55964                CC(=N)OC1CCC1=O       3.23630    1.092130    0.888420   4.0455   74.39 -0.2443 -0.0405  0.2037  1329.6815  0.145310 -439.097903 -439.088580 -439.087636 -439.133313  33.136 -1758.151579 -1768.299027 -1778.374939 -1637.238124
55964    gdb_55965                CC(=N)OC1CNC1=O       3.22236    1.149970    0.902320   5.1018   70.86 -0.2480  0.0100  0.2580  1277.5423  0.135199 -455.167240 -455.158188 -455.157243 -455.201796  32.091 -1653.056999 -1662.485322 -1671.967610 -1537.985026
55965    gdb_55966                CC(=N)OC1COC1=N       3.55661    1.023900    0.861090   2.9370   71.81 -0.2657  0.0145  0.2802  1340.2668  0.135134 -455.146430 -455.137483 -455.136539 -455.181193  31.617 -1639.998537 -1649.492748 -1658.975664 -1525.056458
55966    gdb_55967                CC(=N)OC1COC1=O       3.32403    1.121950    0.900470   4.2961   66.32 -0.2691 -0.0175  0.2516  1267.1979  0.122987 -475.045093 -475.036344 -475.035400 -475.079592  30.659 -1588.679596 -1597.409501 -1606.299421 -1480.309419
55967    gdb_55968                CC(=O)CC1CCC1=O       2.98266    1.068850    0.920510   3.2226   76.70 -0.2430 -0.0269  0.2161  1333.3361  0.156552 -423.059947 -423.050380 -423.049435 -423.096269  33.946 -1882.938018 -1893.821534 -1904.489815 -1756.219478
55968    gdb_55969                CC(=O)CC1CNC1=O       2.91337    1.124120    0.911800   4.3997   73.31 -0.2417 -0.0126  0.2291  1290.1403  0.146385 -439.129080 -439.119750 -439.118806 -439.164430  32.990 -1777.715427 -1787.858482 -1797.934394 -1656.764322
55969    gdb_55970                CC(=O)CC1COC1=N       2.96674    1.088880    0.911940   3.0112   73.49 -0.2460 -0.0166  0.2294  1301.2043  0.146247 -439.104728 -439.095542 -439.094598 -439.140140  32.542 -1762.434328 -1772.667744 -1782.743656 -1641.522128
55970    gdb_55971                CC(=O)CC1COC1=O       2.98167    1.107080    0.924020   3.4762   68.58 -0.2535 -0.0250  0.2285  1270.7991  0.134264 -459.008763 -458.999730 -458.998786 -459.044143  31.500 -1714.486365 -1723.927238 -1733.410154 -1600.291650
55971    gdb_55972                CC(=O)CC1NCC1=O       3.52709    0.906950    0.791350   1.2149   73.84 -0.2417 -0.0272  0.2145  1455.2395  0.144882 -439.099735 -439.090181 -439.089237 -439.135844  33.333 -1759.301175 -1769.303669 -1779.379581 -1638.826350
55972    gdb_55973                CC(=O)CC1OCC1=O       3.49454    0.883220    0.819670   2.4333   70.77 -0.2538 -0.0368  0.2171  1435.1762  0.132229 -458.977275 -458.967895 -458.966951 -459.013161  32.412 -1694.727361 -1703.950489 -1713.433405 -1580.850166
55973    gdb_55974                CC(=O)CN1CCC1=O       3.22212    1.029970    0.906860   3.7393   74.71 -0.2381 -0.0229  0.2152  1341.3838  0.145782 -439.128833 -439.119334 -439.118390 -439.165129  32.797 -1777.560432 -1787.597438 -1797.673350 -1657.202951
55974    gdb_55975                CC(=O)NC1CCC1=O       3.31553    0.936270    0.822260   2.6083   75.67 -0.2441 -0.0270  0.2171  1434.2289  0.145813 -439.130176 -439.120625 -439.119681 -439.166365  33.453 -1778.403177 -1788.407553 -1798.483465 -1657.978552
55975    gdb_55976                CC(=O)NC1CNC1=O       3.48449    0.982290    0.819390   1.9734   70.86 -0.2526  0.0182  0.2708  1379.2467  0.135208 -455.198516 -455.189001 -455.188056 -455.234887  32.652 -1672.682970 -1681.820756 -1691.303045 -1558.749926
55976    gdb_55977                CC(=O)NC1COC1=N       3.56507    0.980140    0.821500   1.7375   71.29 -0.2557  0.0112  0.2669  1379.5993  0.135123 -455.174544 -455.165190 -455.164245 -455.210869  32.207 -1657.640325 -1666.879140 -1676.361428 -1543.678415
55977    gdb_55978                CC(=O)NC1COC1=O       3.47760    0.915430    0.831260   3.6722   67.33 -0.2664 -0.0056  0.2607  1391.6219  0.123252 -475.077731 -475.068655 -475.067710 -475.113391  31.135 -1609.160234 -1617.684944 -1626.574237 -1501.518595
55978    gdb_55979                CC(=O)OC1CCC1=O       3.28200    0.973100    0.887480   2.7940   71.36 -0.2479 -0.0305  0.2174  1364.1478  0.133150 -459.006197 -458.996916 -458.995971 -459.042363  32.118 -1712.876177 -1722.161427 -1731.643716 -1599.174684
55979    gdb_55980                CC(=O)OC1CNC1=O       3.36704    0.968680    0.879570   3.6359   67.74 -0.2555  0.0042  0.2597  1342.8887  0.122630 -475.074185 -475.064972 -475.064027 -475.110812  31.308 -1606.935087 -1615.373828 -1624.263121 -1499.900250
55980    gdb_55981                CC(=O)OC1COC1=N       3.43639    0.963990    0.881350   2.4485   68.09 -0.2728  0.0003  0.2731  1343.1256  0.122582 -475.049697 -475.040710 -475.039766 -475.085883  30.802 -1591.568647 -1600.149205 -1609.039125 -1484.257078
55981    gdb_55982                CC(=O)OC1COC1=O       3.46979    0.957880    0.881990   3.6293   63.27 -0.2819 -0.0117  0.2702  1325.7032  0.110620 -494.953141 -494.944337 -494.943393 -494.988937  29.748 -1543.249826 -1551.056666 -1559.353590 -1442.431093
55982    gdb_55983                NC(=O)CC1CCC1=O       3.23913    1.075830    0.844960   3.9396   73.12 -0.2351 -0.0391  0.1960  1331.0652  0.147098 -439.135233 -439.126256 -439.125312 -439.169970  32.909 -1781.576490 -1791.941056 -1802.016968 -1660.240722
55983    gdb_55984                NC(=O)CC1CNC1=O       3.27089    1.107000    0.859640   4.8489   69.72 -0.2350  0.0143  0.2493  1284.2099  0.136907 -455.206149 -455.197441 -455.196497 -455.240244  31.858 -1677.472747 -1687.116932 -1696.599848 -1562.111492
55984    gdb_55985                NC(=O)CC1COC1=N       3.32188    1.084040    0.849110   3.3850   70.06 -0.2374  0.0068  0.2442  1295.4459  0.136796 -455.181572 -455.173013 -455.172069 -455.215639  31.420 -1662.050458 -1671.788142 -1681.271059 -1546.671633
55985    gdb_55986                NC(=O)CC1COC1=O       3.36720    1.091340    0.856180   2.5840   65.09 -0.2469 -0.0114  0.2354  1270.7549  0.124772 -475.084298 -475.075866 -475.074922 -475.118252  30.495 -1613.281086 -1622.209911 -1631.099831 -1504.568917
55986    gdb_55987                NC(=O)CC1NCC1=O       3.48723    0.979230    0.808230   4.7418   70.60 -0.2395 -0.0386  0.2008  1361.2597  0.135794 -455.170675 -455.161784 -455.160840 -455.205395  32.184 -1655.212492 -1664.741844 -1674.224760 -1540.243431
55987    gdb_55988                NC(=O)CC1OCC1=O       3.61241    0.986550    0.806560   3.9120   67.02 -0.2451 -0.0459  0.1992  1341.4068  0.122959 -475.050451 -475.041648 -475.040703 -475.085104  31.443 -1592.041789 -1600.737808 -1609.627101 -1483.768248
55988    gdb_55989              C1CN(C1=O)CC(=O)N       3.08832    1.164220    0.929180   3.2111   70.61 -0.2361  0.0125  0.2485  1243.6871  0.136606 -455.202213 -455.193407 -455.192463 -455.236962  31.592 -1675.002871 -1684.585561 -1694.068477 -1560.052007
55989    gdb_55990                NC(=O)NC1CCC1=O       3.39848    0.950510    0.831630   2.9964   71.44 -0.2435 -0.0242  0.2194  1386.0965  0.135681 -455.192080 -455.183046 -455.182102 -455.226935  32.880 -1668.644322 -1678.083940 -1687.566856 -1553.759975
55990    gdb_55991                NC(=O)NC1CNC1=O       3.56912    0.987820    0.825820   2.8064   66.86 -0.2576  0.0236  0.2812  1338.2707  0.125174 -471.260340 -471.251407 -471.250463 -471.295137  31.993 -1562.873915 -1571.487731 -1580.377651 -1454.330546
55991    gdb_55992                NC(=O)NC1COC1=N       3.65152    0.983190    0.826620   2.5873   67.29 -0.2609  0.0153  0.2762  1340.4888  0.125057 -471.236411 -471.227620 -471.226676 -471.271376  31.573 -1547.858253 -1556.561175 -1565.451095 -1439.420305
55992    gdb_55993                NC(=O)NC1COC1=O       3.55829    0.927110    0.840930   4.6133   63.24 -0.2649 -0.0026  0.2624  1345.1419  0.112992 -491.139742 -491.131114 -491.130170 -491.174285  30.699 -1499.468524 -1507.385177 -1515.682101 -1397.503331
55993    gdb_55994                NC(=O)OC1CCC1=O       3.38272    0.975870    0.880820   2.3180   67.36 -0.2455 -0.0273  0.2182  1331.8535  0.123096 -475.071018 -475.062187 -475.061243 -475.105938  31.635 -1604.947766 -1613.626216 -1622.516136 -1496.841771
55994    gdb_55995                NC(=O)OC1CNC1=O       3.51581    0.978260    0.874250   3.0006   63.63 -0.2539  0.0205  0.2745  1305.2478  0.112511 -491.139166 -491.130376 -491.129431 -491.174541  30.843 -1499.107078 -1506.922075 -1515.218372 -1397.663973
55995    gdb_55996                NC(=O)OC1COC1=N       3.55859    0.970660    0.881490   2.5588   64.17 -0.2706  0.0112  0.2818  1305.5684  0.112453 -491.114775 -491.106199 -491.105255 -491.149954  30.350 -1483.801506 -1491.750790 -1500.047714 -1382.235410
55996    gdb_55997                NC(=O)OC1COC1=O       3.59160    0.963590    0.881890   3.8569   59.31 -0.2790 -0.0063  0.2727  1288.3795  0.100470 -511.018412 -511.010006 -511.009062 -511.053071  29.341 -1435.603795 -1442.771203 -1450.475131 -1340.448958
55997    gdb_55998        [O-]C(=O)CC1CNC1=[NH2+]       3.33065    1.130110    0.877420   7.7867   70.84 -0.2428  0.0093  0.2521  1261.6863  0.136773 -455.181833 -455.173519 -455.172575 -455.215234  30.776 -1662.214238 -1672.105662 -1681.588578 -1546.417492
55998    gdb_55999        [O-]C(=O)CN1CCC1=[NH2+]       2.82253    1.573750    1.324230   2.6084   67.55 -0.2403  0.0124  0.2527  1001.9575  0.137329 -455.168287 -455.160569 -455.159624 -455.200578  29.837 -1653.714001 -1663.979420 -1673.461709 -1537.220720
55999    gdb_56000                CC(=N)OC1CCC=C1       3.71894    0.990540    0.907170   1.2309   82.72 -0.2434  0.0186  0.2620  1377.1585  0.171163 -403.176369 -403.167265 -403.166321 -403.211276  33.246 -1943.722933 -1955.785538 -1967.047442 -1809.378903
56000    gdb_56001                CC(=N)OC1OCC=C1       4.00884    0.979380    0.928520   2.0734   76.21 -0.2455  0.0066  0.2522  1333.0299  0.147086 -439.100189 -439.091394 -439.090450 -439.134956  31.647 -1759.586064 -1770.064837 -1780.140749 -1638.269122
56001    gdb_56002                CC(=O)CC1CCC=C1       4.13488    0.864490    0.779350   2.5220   84.86 -0.2344 -0.0096  0.2248  1531.3561  0.181577 -387.130016 -387.120503 -387.119559 -387.165878  34.433 -2063.240179 -2075.935314 -2087.790214 -1923.118047
56002    gdb_56003                CC(=O)CC1COC=N1       3.79390    0.968150    0.864880   2.8157   73.01 -0.2401 -0.0111  0.2290  1346.0298  0.147252 -439.120089 -439.111147 -439.110202 -439.155357  31.366 -1772.073493 -1782.460022 -1792.535307 -1651.070933
56003    gdb_56004                CC(=O)CC1OCC=C1       3.65844    1.004850    0.883300   3.5673   78.38 -0.2334 -0.0090  0.2244  1347.1105  0.157807 -423.050296 -423.041178 -423.040234 -423.085376  32.725 -1876.881929 -1888.047197 -1898.716105 -1749.384023
56004    gdb_56005                CC(=O)NC1CCC=C1       4.26619    0.829880    0.806920   3.4557   83.64 -0.2339  0.0153  0.2492  1515.3522  0.171234 -403.201226 -403.191772 -403.190828 -403.237936  33.738 -1959.320924 -1971.163901 -1982.425805 -1826.108293
56005    gdb_56006                CC(=O)OC1CCC=C1       3.78799    0.989710    0.910820   2.1890   78.15 -0.2523  0.0104  0.2627  1354.7742  0.158688 -423.081710 -423.072574 -423.071629 -423.117463  32.379 -1896.594497 -1907.748469 -1918.416750 -1769.518904
56006    gdb_56007                CC(=O)OC1OCC=C1       4.11551    0.964460    0.926400   3.2067   71.84 -0.2537 -0.0009  0.2528  1319.9790  0.134657 -459.005822 -458.997034 -458.996090 -459.041053  30.779 -1712.640861 -1722.235474 -1731.718390 -1598.352647
56007    gdb_56008                NC(=O)CC1CCC=C1       4.21721    0.879740    0.786770   3.4087   81.22 -0.2316  0.0323  0.2639  1479.5146  0.171324 -403.201295 -403.191886 -403.190941 -403.237113  34.159 -1959.364222 -1971.235437 -1982.496714 -1825.591853
56008    gdb_56009                NC(=O)CC1COC=N1       4.37744    0.951050    0.811350   3.6547   69.49 -0.2353  0.0028  0.2381  1344.5476  0.137624 -455.195630 -455.187188 -455.186244 -455.229997  30.464 -1670.871979 -1680.683083 -1690.165999 -1555.681407
56009    gdb_56010                NC(=O)CC1OCC=C1       4.14816    0.991670    0.837630   4.3825   74.45 -0.2325  0.0037  0.2362  1340.3694  0.148144 -439.124816 -439.116156 -439.115212 -439.159190  31.877 -1775.039728 -1785.603215 -1795.679127 -1653.476175
56010    gdb_56011                NC(=O)NC1CCC=C1       4.37374    0.834010    0.816220   3.5261   79.40 -0.2359  0.0178  0.2537  1471.5624  0.161073 -419.262491 -419.253580 -419.252635 -419.297273  33.190 -1849.161091 -1860.455626 -1871.123906 -1721.115997
56011    gdb_56012                NC(=O)OC1CCC=C1       3.91806    0.995840    0.914360   2.5900   74.25 -0.2516  0.0135  0.2651  1316.5235  0.148583 -439.145799 -439.137120 -439.136175 -439.180213  31.926 -1788.206750 -1798.758314 -1808.833598 -1666.668297
56012    gdb_56013                NC(=O)OC1OCC=C1       4.27380    0.966190    0.932160   3.3468   67.96 -0.2545  0.0025  0.2571  1282.8177  0.124533 -475.070822 -475.062450 -475.061506 -475.105060  30.306 -1604.824775 -1613.791251 -1622.681171 -1496.290818
56013    gdb_56014         [O-]C(=O)CC1CNC=[NH+]1       4.41751    0.979750    0.828170   7.8735   70.14 -0.2427 -0.0028  0.2400  1320.4728  0.138240 -455.198721 -455.190728 -455.189783 -455.232019  29.439 -1672.811610 -1682.904464 -1692.386753 -1556.950230
56014    gdb_56015        [O-]C(=O)CC1[NH2+]CC=C1       3.97045    1.022080    0.869460   6.4206   73.63 -0.2440 -0.0016  0.2423  1302.5748  0.149727 -439.126116 -439.118079 -439.117135 -439.159460  30.103 -1775.855490 -1786.809915 -1796.885827 -1653.645602
56015    gdb_56016         [O-]C(=O)CN1CC[NH+]=C1       3.22371    0.864230    0.815160   2.4406   80.67 -0.1452  0.0001  0.1453  1434.1071  0.133299 -455.141398 -455.131415 -455.130471 -455.178921  33.819 -1636.840911 -1645.685023 -1655.167939 -1523.630758
56016    gdb_56017                 CC(=N)OC1CCCC1       3.32606    0.991120    0.905130   2.4284   83.10 -0.2576  0.0367  0.2943  1411.7364  0.195024 -404.380941 -404.371552 -404.370607 -404.416237  34.734 -2071.751084 -2085.411955 -2097.859223 -1924.280194
56017    gdb_56018                 CC(=N)OC1CCCO1       3.70704    0.961690    0.928220   2.1563   76.72 -0.2532  0.0337  0.2869  1379.3019  0.171316 -440.311199 -440.301978 -440.301034 -440.346739  33.066 -1891.654118 -1903.642678 -1914.904582 -1757.451279
56018    gdb_56019                 CC(=N)OC1CCOC1       3.58909    0.992140    0.903420   2.4540   76.35 -0.2452  0.0287  0.2739  1366.3299  0.171166 -440.302278 -440.293072 -440.292128 -440.337619  33.074 -1886.056111 -1898.054083 -1909.315987 -1751.728397
56019    gdb_56020                 CC(=O)CC1CCCC1       3.89316    0.832830    0.749870   2.4201   85.83 -0.2414 -0.0079  0.2335  1611.3207  0.205372 -388.337158 -388.327071 -388.326127 -388.374577  36.021 -2192.881029 -2206.993079 -2220.033971 -2040.364966
56020    gdb_56021                 CC(=O)CC1CCCO1       3.50524    0.947560    0.842390   3.4434   79.60 -0.2351 -0.0044  0.2307  1441.1056  0.181840 -424.260100 -424.250488 -424.249544 -424.296254  34.250 -2008.193207 -2020.825591 -2032.680491 -1867.998284
56021    gdb_56022                 CC(=O)CC1CCOC1       3.62197    0.891830    0.851450   2.6775   78.45 -0.2446 -0.0118  0.2328  1462.6142  0.181784 -424.255915 -424.246216 -424.245272 -424.292828  34.151 -2005.567082 -2018.144873 -2029.999773 -1865.848438
56022    gdb_56023                 CC(=O)CC1COCO1       3.53456    0.987260    0.885990   2.0934   72.04 -0.2409 -0.0112  0.2297  1347.5590  0.158286 -460.181042 -460.171816 -460.170872 -460.216651  32.364 -1822.250368 -1833.347237 -1844.016145 -1694.828390
56023    gdb_56024                 CC(=O)CC1OCCO1       3.64971    0.970820    0.872400   3.1267   72.54 -0.2417 -0.0110  0.2307  1374.0209  0.157945 -460.184642 -460.175266 -460.174322 -460.220671  32.558 -1824.509400 -1835.512143 -1846.181051 -1697.350977
56024    gdb_56025                 CC(=O)NC1CCCC1       3.98871    0.799970    0.783140   3.4442   84.15 -0.2389  0.0394  0.2783  1593.7979  0.194922 -404.407821 -404.397741 -404.396797 -404.446327  35.412 -2088.618526 -2101.845788 -2114.293684 -1943.161940
56025    gdb_56026                 CC(=O)NC1CCOC1       3.62749    0.895970    0.862950   2.3305   76.74 -0.2412  0.0353  0.2765  1437.6922  0.171346 -440.326421 -440.316887 -440.315942 -440.363087  33.452 -1901.206060 -1912.998210 -1924.259486 -1767.709796
56026    gdb_56027                 CC(=O)OC1CCCC1       3.40695    0.984870    0.912100   1.9437   78.92 -0.2634  0.0205  0.2839  1393.1491  0.182462 -424.289152 -424.279590 -424.278645 -424.325955  33.933 -2026.423599 -2039.087358 -2050.941630 -1886.635929
56027    gdb_56028                 CC(=O)OC1CCCO1       3.79978    0.945430    0.923670   3.1898   72.34 -0.2634  0.0173  0.2806  1368.4480  0.158896 -460.216756 -460.207525 -460.206581 -460.252875  32.201 -1844.661224 -1855.754956 -1866.423864 -1717.559276
56028    gdb_56029                 CC(=O)OC1CCOC1       3.64241    0.987070    0.907420   2.3719   71.98 -0.2524  0.0122  0.2645  1346.2062  0.158655 -460.206847 -460.197605 -460.196661 -460.242840  32.226 -1838.443238 -1849.530067 -1860.198975 -1711.262224
56029    gdb_56030               C1CCC(C1)CC(=O)N       3.85600    0.842140    0.773760   3.2964   82.16 -0.2429  0.0356  0.2785  1549.7885  0.194881 -404.408654 -404.398454 -404.397510 -404.447159  35.796 -2089.141241 -2102.293202 -2114.741098 -1943.684027
56030    gdb_56031                 NC(=O)CC1CCCO1       3.74639    0.975060    0.833830   4.5156   75.50 -0.2320  0.0390  0.2709  1392.6683  0.172367 -440.333731 -440.324673 -440.323729 -440.369114  33.286 -1905.793151 -1917.883995 -1929.145899 -1771.491792
56031    gdb_56032                 NC(=O)CC1CCOC1       3.73010    0.904350    0.855330   3.3822   74.85 -0.2445  0.0302  0.2748  1416.3628  0.171645 -440.327237 -440.317750 -440.316806 -440.363687  33.827 -1901.718108 -1913.539750 -1924.801654 -1768.086301
56032    gdb_56033                 NC(=O)CC1COCO1       4.21562    0.934740    0.800650   2.9291   68.24 -0.2407  0.0314  0.2721  1379.3551  0.148469 -476.255230 -476.246396 -476.245452 -476.290290  31.671 -1720.199834 -1730.653507 -1740.729419 -1598.810728
56033    gdb_56034               C1COC(O1)CC(=O)N       4.16211    0.962700    0.816110   4.8937   68.92 -0.2389  0.0345  0.2734  1370.4016  0.148156 -476.258541 -476.249589 -476.248644 -476.294060  31.860 -1722.277517 -1732.657143 -1742.732428 -1601.176437
56034    gdb_56035               C1CCC(C1)NC(=O)N       4.05570    0.828440    0.784680   3.4100   79.69 -0.2376  0.0614  0.2990  1536.0312  0.184755 -420.469077 -420.459536 -420.458592 -420.506040  34.814 -1978.453046 -1991.129355 -2002.984255 -1838.405587
56035    gdb_56036                 NC(=O)NC1CCOC1       3.75053    0.901170    0.881060   2.8197   72.53 -0.2383  0.0572  0.2955  1389.9971  0.161342 -456.387755 -456.378816 -456.377871 -456.422847  32.745 -1791.089526 -1802.365863 -1813.034143 -1662.982936
56036    gdb_56037               C1CCC(C1)OC(=O)N       3.49734    0.992400    0.922360   2.3323   75.12 -0.2635  0.0591  0.3226  1351.2856  0.172321 -440.353374 -440.344244 -440.343300 -440.389349  33.464 -1918.119310 -1930.164973 -1941.426877 -1784.189437
56037    gdb_56038                 NC(=O)OC1CCCO1       3.91176    0.951170    0.935910   3.6427   68.53 -0.2638  0.0586  0.3224  1326.1643  0.148651 -476.281536 -476.272679 -476.271734 -476.316660  31.832 -1736.707086 -1747.146326 -1757.221610 -1615.358141
56038    gdb_56039                 NC(=O)OC1CCOC1       3.71932    0.999390    0.920920   3.2646   68.18 -0.2485  0.0528  0.3013  1300.8034  0.148432 -476.271300 -476.262430 -476.261486 -476.306415  31.840 -1730.283904 -1740.714986 -1750.790898 -1608.929311
56039    gdb_56040         [O-]C(=O)CC1CCC[NH2+]1       4.03249    0.928220    0.788180   6.3012   75.51 -0.2487  0.0275  0.2762  1436.6944  0.173723 -440.333873 -440.325394 -440.324450 -440.367795  31.634 -1905.882257 -1918.336429 -1929.598333 -1770.664108
56040    gdb_56041         [O-]C(=O)CC1CC[NH2+]C1       2.92500    1.192560    1.101310   6.6033   74.42 -0.2366  0.0363  0.2729  1190.2010  0.173636 -440.330250 -440.321944 -440.321000 -440.364058  31.253 -1903.608792 -1916.171523 -1927.433427 -1768.319107
56041    gdb_56042          [O-]C(=O)C[NH+]1CCCC1       3.66633    0.920260    0.913950   5.4589   74.71 -0.2429  0.0215  0.2644  1368.5996  0.172894 -440.322724 -440.314045 -440.313101 -440.357406  31.813 -1898.886160 -1911.214829 -1922.476733 -1764.144917
56042    gdb_56043               CC(=O)CN=C(C#N)N       3.57997    0.914110    0.832200   3.8754   75.15 -0.2482 -0.0506  0.1977  1384.3975  0.122689 -434.098200 -434.088681 -434.087737 -434.133227  33.575 -1597.805459 -1606.052182 -1614.942102 -1489.662440
56043    gdb_56044        NC(=[NH+]CC([O-])=O)C#C       4.02551    0.798290    0.669090   7.2658   73.66 -0.2515 -0.0434  0.2081  1555.2700  0.110371 -453.950171 -453.940755 -453.939811 -453.985250  33.535 -1517.186868 -1524.609672 -1532.906596 -1415.814044
56044    gdb_56045             C(C(=O)N)N=C(C#N)N       3.88673    0.900570    0.816540   4.6939   71.26 -0.2470 -0.0410  0.2061  1364.7277  0.112852 -450.172257 -450.163104 -450.162159 -450.206801  32.795 -1495.672722 -1503.259933 -1511.556229 -1393.603990
56045    gdb_56046               CC(=O)CN=C(C=O)N       3.63406    0.888370    0.816680   2.3763   75.12 -0.2372 -0.0672  0.1700  1421.9821  0.133843 -455.180924 -455.171339 -455.170395 -455.216035  33.988 -1661.643832 -1670.737692 -1680.220608 -1546.920127
56046    gdb_56047             C(C(=O)N)N=C(C=O)N       3.91757    0.878130    0.798480   3.6267   71.08 -0.2353 -0.0615  0.1739  1403.5859  0.123945 -471.254303 -471.245035 -471.244091 -471.289063  33.280 -1559.085644 -1567.489244 -1576.379164 -1450.519056
56047    gdb_56048                CC(=O)CN=C1CCO1       4.14305    0.916680    0.866670   1.9171   76.07 -0.2348 -0.0039  0.2308  1408.3667  0.145577 -439.097966 -439.088594 -439.087649 -439.133461  32.616 -1758.191112 -1768.307812 -1778.383096 -1637.330996
56048    gdb_56049                C1COC1=NCC(=O)N       4.35092    0.910190    0.857850   1.6594   72.36 -0.2360  0.0252  0.2613  1378.5928  0.135495 -455.167855 -455.158656 -455.157712 -455.203174  32.240 -1653.442917 -1662.778996 -1672.261912 -1538.849733
56049    gdb_56050         [O-]C(=O)C[NH+]=C1CCN1       5.52982    0.734870    0.657070   7.7214   73.59 -0.2449  0.0099  0.2548  1630.4064  0.135919 -455.174462 -455.165592 -455.164648 -455.209710  31.251 -1657.588869 -1667.131398 -1676.614314 -1542.951132
56050    gdb_56051                CC(=O)NC=NC1CC1       5.10729    0.668460    0.618420   2.0068   84.54 -0.2345 -0.0138  0.2207  1824.0014  0.157956 -419.232355 -419.222564 -419.221620 -419.268687  34.499 -1830.250480 -1840.992807 -1851.661715 -1703.178025
56051    gdb_56052                CC(=O)OC=NC1CC1       6.29647    0.612120    0.585770   0.4373   82.06 -0.2494 -0.0175  0.2318  1909.1920  0.144975 -439.108914 -439.099315 -439.098371 -439.144823  33.496 -1765.061080 -1775.035336 -1785.111248 -1644.460753
56052    gdb_56053                C1CC1N=CNC(=O)N       5.21880    0.674820    0.622930   2.8081   80.43 -0.2307  0.0047  0.2354  1772.1667  0.147735 -435.295244 -435.285890 -435.284945 -435.330346  34.113 -1721.109722 -1731.237090 -1741.312375 -1599.642805
56053    gdb_56054                C1CC1N=COC(=O)N       6.56690    0.615340    0.588900   1.6918   77.63 -0.2438  0.0065  0.2503  1860.4050  0.134601 -455.175015 -455.165613 -455.164669 -455.210309  33.272 -1657.935881 -1667.144576 -1676.627492 -1543.327010
56054    gdb_56055         [O-]C(=O)C[NH+]=CN1CC1       1.80766    1.212230    0.769330   0.9814   83.07 -0.1423  0.0166  0.1589  1452.0035  0.130858 -455.111004 -455.100106 -455.099161 -455.149355  36.118 -1617.768403 -1626.038344 -1635.520632 -1505.077826
56055    gdb_56056                 CC(=O)NC=NCC#C       3.79628    0.754970    0.634650   2.2065   80.97 -0.2483 -0.0137  0.2346  1708.7943  0.133115 -418.011484 -418.001354 -418.000410 -418.047955  34.976 -1691.994560 -1700.747055 -1710.229971 -1578.380290
56056    gdb_56057                 CC(=O)NC=NCC#N       3.89600    0.752070    0.635320   5.5032   76.30 -0.2653 -0.0280  0.2373  1680.5995  0.122775 -434.118106 -434.108342 -434.107398 -434.154328  32.936 -1610.296653 -1618.389637 -1627.279557 -1502.903508
56057    gdb_56058                 CC(=O)OC=NCC#C       3.84141    0.787330    0.658680   0.6211   75.31 -0.2665 -0.0200  0.2465  1640.8612  0.120186 -437.882621 -437.872664 -437.871720 -437.918910  33.968 -1623.402806 -1631.375308 -1640.265228 -1516.411894
56058    gdb_56059                 CC(=O)OC=NCC#N       3.94105    0.784720    0.659720   3.7892   70.74 -0.2852 -0.0341  0.2511  1612.3646  0.109828 -453.988698 -453.979095 -453.978151 -454.024842  31.943 -1541.362907 -1548.668367 -1556.965291 -1440.658380
56059    gdb_56060                 C#CCN=CNC(=O)N       3.82602    0.764640    0.640220   2.9927   77.03 -0.2435  0.0050  0.2485  1657.2354  0.122853 -434.074390 -434.064673 -434.063729 -434.109790  34.603 -1582.864470 -1590.986946 -1599.876866 -1474.955512
56060    gdb_56061               C(C#N)N=CNC(=O)N       5.27465    0.713160    0.634410   4.0241   71.80 -0.2555 -0.0112  0.2443  1644.5531  0.112335 -450.170155 -450.160719 -450.159775 -450.205679  32.576 -1494.353698 -1501.763324 -1510.060248 -1392.899925
56061    gdb_56062                 C#CCN=COC(=O)N       3.86123    0.799790    0.665270   1.9006   71.32 -0.2636  0.0041  0.2677  1588.1107  0.109781 -453.948940 -453.939144 -453.938200 -453.984713  33.761 -1516.414404 -1523.598755 -1531.895679 -1415.477071
56062    gdb_56063               C(C#N)N=COC(=O)N       3.96489    0.796700    0.666100   4.8907   66.80 -0.2830 -0.0125  0.2704  1560.2587  0.099202 -470.055548 -470.045888 -470.044944 -470.092186  31.800 -1434.707712 -1441.088224 -1448.792152 -1340.690549
56063    gdb_56064                 CC(=O)CN=CNC=O       4.49971    0.676020    0.633360   3.1656   77.91 -0.2450 -0.0262  0.2188  1754.3711  0.133307 -455.190937 -455.181001 -455.180056 -455.227740  33.623 -1667.927080 -1676.800684 -1686.282973 -1554.265119
56064    gdb_56065                 CC(=O)CN=COC=O       4.99073    0.675450    0.652430   5.3766   71.05 -0.2624 -0.0333  0.2291  1697.5785  0.120172 -475.058380 -475.048490 -475.047546 -475.095055  32.810 -1597.017308 -1605.031225 -1613.921145 -1490.012590
56065    gdb_56066                 CC(=O)NC=NCC=O       5.30815    0.608740    0.573960   5.6993   76.88 -0.2404 -0.0256  0.2147  1889.8143  0.132294 -455.178960 -455.168657 -455.167713 -455.216554  34.118 -1660.411404 -1669.054713 -1678.537629 -1547.245804
56066    gdb_56067                 CC(=O)OC=NCC=O       6.08007    0.551780    0.531090   3.2818   72.64 -0.2534 -0.0345  0.2190  2005.0451  0.119781 -475.061813 -475.051788 -475.050844 -475.098939  32.933 -1599.171546 -1607.100750 -1615.990670 -1492.449835
56067    gdb_56068               C(C(=O)N)N=CNC=O       3.89285    0.758140    0.719290   2.6979   72.60 -0.2380 -0.0208  0.2172  1566.4355  0.123226 -471.251277 -471.241555 -471.240611 -471.287761  33.193 -1557.186801 -1565.305513 -1574.195433 -1449.702040
56068    gdb_56069               C(C(=O)N)N=COC=O       5.49608    0.652130    0.598570   5.9519   68.66 -0.2611 -0.0231  0.2380  1741.8875  0.110141 -491.126908 -491.117222 -491.116278 -491.163043  32.443 -1491.415073 -1498.667822 -1506.964746 -1390.448875
56069    gdb_56070               C(C=O)N=CNC(=O)N       5.26786    0.626150    0.581320   6.4963   72.83 -0.2374 -0.0185  0.2188  1819.4015  0.122207 -471.241312 -471.231481 -471.230536 -471.277917  33.546 -1550.933674 -1558.983987 -1567.873280 -1443.524841
56070    gdb_56071               C(C=O)N=COC(=O)N       6.29932    0.555040    0.533570   4.5137   68.50 -0.2497 -0.0259  0.2238  1954.0548  0.109132 -491.128729 -491.118639 -491.117695 -491.166484  32.792 -1492.557767 -1499.557002 -1507.853926 -1392.608133
56071    gdb_56072         [O-]C(=O)CN=CNC=[NH2+]       2.04808    0.891500    0.687720   1.9463   91.35 -0.1528 -0.0300  0.1228  1615.2174  0.119260 -471.200679 -471.189352 -471.188408 -471.241355  36.170 -1525.436101 -1532.547660 -1541.437580 -1420.581857
56072    gdb_56073                 CC(=N)OCC#CC#C       6.70234    0.545700    0.507780   1.5708   90.39 -0.2472 -0.0249  0.2223  2069.1626  0.121162 -400.701230 -400.691306 -400.690362 -400.737303  34.508 -1646.254174 -1654.248011 -1663.137931 -1539.383743
56073    gdb_56074                 CC(=N)OCC#CC#N       6.62012    0.540160    0.502540   2.8018   82.75 -0.2850 -0.0613  0.2237  2041.1332  0.110778 -416.794605 -416.785098 -416.784154 -416.830330  32.284 -1556.243655 -1563.609983 -1571.906907 -1455.532226
56074    gdb_56075                 CC(=O)CCC#CC#C       6.95224    0.500820    0.471200   2.4422   92.22 -0.2403 -0.0214  0.2189  2214.0124  0.131598 -384.664284 -384.653871 -384.652927 -384.701461  35.845 -1771.674398 -1780.250563 -1789.733479 -1659.119363
56075    gdb_56076                 CC(=O)CCC#CC#N       7.00120    0.498460    0.469340   4.8922   85.09 -0.2653 -0.0395  0.2258  2178.5494  0.121471 -400.765072 -400.755066 -400.754122 -400.802108  33.510 -1686.315603 -1694.257985 -1703.147905 -1580.049464
56076    gdb_56077                 CC(=O)NCC#CC#C       4.88638    0.566230    0.541050   3.1579   89.39 -0.2449 -0.0248  0.2201  1993.1556  0.121216 -400.728303 -400.718063 -400.717119 -400.765797  35.068 -1663.242725 -1671.038269 -1679.928189 -1557.263985
56077    gdb_56078                 CC(=O)NCC#CC#N       4.66956    0.573340    0.551310   4.7360   81.92 -0.2671 -0.0513  0.2158  1932.1502  0.111019 -416.827737 -416.817911 -416.816967 -416.864850  32.795 -1577.034283 -1584.200436 -1592.497360 -1477.193837
56078    gdb_56079                 CC(=O)OCC#CC#C       6.91728    0.542540    0.506230   1.4548   85.65 -0.2532 -0.0310  0.2222  2049.0107  0.108715 -420.605177 -420.595232 -420.594288 -420.642140  33.614 -1598.250990 -1605.343097 -1613.640021 -1498.676607
56079    gdb_56080                 CC(=O)OCC#CC#N       6.91511    0.540750    0.504660   3.6699   78.27 -0.2894 -0.0588  0.2306  2013.0106  0.098431 -436.703846 -436.694272 -436.693328 -436.740737  31.406 -1511.562504 -1517.998237 -1525.702165 -1418.320315
56080    gdb_56081                 C#CC#CCCC(=O)N       7.45698    0.501790    0.472860   3.5918   88.12 -0.2404 -0.0100  0.2304  2165.6136  0.121278 -400.735558 -400.725141 -400.724197 -400.773187  35.594 -1667.795303 -1675.479778 -1684.369698 -1561.901276
56081    gdb_56082               C(CC(=O)N)C#CC#N       7.50275    0.499620    0.471120   5.8404   80.95 -0.2669 -0.0375  0.2294  2129.4266  0.111263 -416.836436 -416.826522 -416.825578 -416.873548  33.214 -1582.492984 -1589.603916 -1597.900840 -1482.651910
56082    gdb_56083                 C#CC#CCNC(=O)N       4.44870    0.597110    0.575360   3.5147   84.53 -0.2447 -0.0218  0.2229  1875.3115  0.111232 -416.789700 -416.780061 -416.779117 -416.825532  34.386 -1553.165724 -1560.449221 -1568.746145 -1452.521438
56083    gdb_56084               C(C#CC#N)NC(=O)N       5.81045    0.543410    0.523130   4.9299   78.01 -0.2689 -0.0481  0.2208  1968.5384  0.100788 -432.889365 -432.880007 -432.879062 -432.925153  32.302 -1467.102237 -1473.672884 -1481.376184 -1372.807714
56084    gdb_56085                 C#CC#CCOC(=O)N       7.50509    0.541780    0.507110   2.2162   81.29 -0.2510 -0.0293  0.2217  2009.4885  0.098434 -436.669444 -436.659835 -436.658891 -436.705714  33.299 -1489.974940 -1496.388709 -1504.092637 -1396.343067
56085    gdb_56086               C(C#CC#N)OC(=O)N       7.44690    0.540560    0.506390   4.3529   73.96 -0.2888 -0.0568  0.2319  1971.3725  0.088053 -452.768482 -452.759161 -452.758217 -452.805683  31.156 -1403.518005 -1409.223317 -1416.334249 -1316.847717
56086    gdb_56087                 CC(=N)OCC#CC=O       6.89251    0.515850    0.482780   4.5607   80.03 -0.2694 -0.0638  0.2056  2149.6287  0.120978 -437.867448 -437.857311 -437.856367 -437.904706  33.325 -1613.881612 -1621.741162 -1630.631082 -1507.498756
56087    gdb_56088                 CC(=O)CCC#CC=O       7.22334    0.472700    0.447290   4.7900   81.89 -0.2591 -0.0603  0.1988  2305.3296  0.131334 -421.830126 -421.819408 -421.818463 -421.869782  34.628 -1739.065892 -1747.450040 -1756.932329 -1627.810429
56088    gdb_56089                 CC(=O)NCC#CC=O       5.33067    0.528000    0.511530   4.4574   79.55 -0.2606 -0.0667  0.1939  2080.8308  0.121089 -437.893935 -437.883496 -437.882552 -437.932500  33.845 -1630.502443 -1638.172485 -1647.062405 -1524.939741
56089    gdb_56090                 CC(=O)OCC#CC=O       7.13353    0.512510    0.481000   3.3459   75.32 -0.2746 -0.0695  0.2050  2130.2833  0.108457 -457.771013 -457.760831 -457.759887 -457.809205  32.499 -1565.638720 -1572.581480 -1580.878404 -1466.579522
56090    gdb_56091               C(CC(=O)N)C#CC=O       7.56706    0.473920    0.452160   5.7496   78.54 -0.2612 -0.0585  0.2026  2247.3347  0.121236 -437.901318 -437.890757 -437.889812 -437.940353  34.277 -1635.135342 -1642.728828 -1651.618121 -1529.867570
56091    gdb_56092               C(C#CC=O)NC(=O)N       6.40501    0.508950    0.490730   5.0077   75.58 -0.2628 -0.0641  0.1987  2101.6900  0.110826 -453.955436 -453.945459 -453.944515 -453.992710  33.349 -1520.490703 -1527.561474 -1535.858398 -1420.495261
56092    gdb_56093               C(C#CC=O)OC(=O)N       7.69170    0.512080    0.481710   4.3586   71.23 -0.2730 -0.0677  0.2053  2088.6338  0.098147 -473.835441 -473.825565 -473.824621 -473.873282  32.200 -1457.463699 -1463.709296 -1471.413224 -1364.561619
56093    gdb_56094               CC(=N)OCC(=O)C#C       4.28897    0.782230    0.667000   1.9297   74.52 -0.2663 -0.0600  0.2063  1613.1849  0.120304 -437.867351 -437.857361 -437.856417 -437.904161  34.007 -1613.820744 -1621.772538 -1630.662458 -1507.156764
56094    gdb_56095               CC(=N)OCC(=O)C#N       4.30011    0.769940    0.658360   1.5239   69.38 -0.2869 -0.1003  0.1866  1598.1149  0.109476 -453.960626 -453.950994 -453.950050 -453.996713  32.283 -1523.747474 -1531.034736 -1539.331660 -1423.007179
56095    gdb_56096               CC(=O)CCC(=O)C#C       4.24593    0.702600    0.618010   1.3026   76.98 -0.2510 -0.0588  0.1921  1740.3773  0.130765 -421.830812 -421.820391 -421.819446 -421.868852  35.287 -1739.496364 -1748.066882 -1757.549170 -1627.226846
56096    gdb_56097               CC(=O)CCC(=O)C#N       4.26601    0.700160    0.616040   4.1951   71.65 -0.2647 -0.0880  0.1767  1715.0665  0.120193 -437.930614 -437.920524 -437.919580 -437.968227  33.471 -1653.518845 -1661.407889 -1670.297809 -1547.358755
56097    gdb_56098               CC(=O)CNC(=N)C#N       4.05587    0.774230    0.655370   4.5049   74.31 -0.2535 -0.0406  0.2129  1624.0507  0.122028 -434.103139 -434.093109 -434.092164 -434.140697  33.674 -1600.904726 -1608.830792 -1617.720085 -1494.349933
56098    gdb_56099               CC(=O)CNC(=O)C#C       4.03323    0.777140    0.656840   2.5106   74.68 -0.2586 -0.0330  0.2256  1631.0151  0.120338 -437.900302 -437.890134 -437.889190 -437.937763  34.446 -1634.497793 -1642.337890 -1651.227810 -1528.242321
56099    gdb_56100               CC(=O)COC(=N)C#C       4.09381    0.797150    0.672910   1.8699   75.07 -0.2516 -0.0325  0.2191  1605.3962  0.120006 -437.866964 -437.856914 -437.855970 -437.904478  34.156 -1613.577898 -1621.492041 -1630.381961 -1507.355684
56100    gdb_56101               CC(=O)COC(=N)C#N       4.14837    0.793200    0.671470   4.8274   69.73 -0.2653 -0.0595  0.2058  1580.7127  0.109486 -453.967081 -453.957344 -453.956399 -454.004651  32.264 -1527.798045 -1535.019418 -1543.315715 -1427.988346
56101    gdb_56102               CC(=O)COC(=O)C#C       4.33724    0.876000    0.860690   2.7302   70.21 -0.2579 -0.0438  0.2141  1377.3829  0.108142 -457.769250 -457.759542 -457.758598 -457.805283  33.018 -1564.532422 -1571.772621 -1580.069545 -1464.118432
56102    gdb_56103               CC(=O)COC(=O)C#N       4.16641    0.795300    0.674190   5.3213   65.22 -0.2745 -0.0753  0.1991  1559.0679  0.097114 -473.864697 -473.855014 -473.854070 -473.902707  31.391 -1475.822102 -1482.188808 -1489.892736 -1383.026071
56103    gdb_56104               CC(=O)NCC(=O)C#C       4.48073    0.744140    0.643200   1.9907   75.15 -0.2458 -0.0739  0.1719  1655.5830  0.120319 -437.899567 -437.889271 -437.888327 -437.938637  34.426 -1634.036574 -1641.796350 -1650.686270 -1528.790764
56104    gdb_56105               CC(=O)NCC(=O)C#N       4.36334    0.753970    0.658230   3.1727   69.82 -0.2643 -0.1014  0.1629  1604.1804  0.109663 -453.996836 -453.986888 -453.985944 -454.034645  32.680 -1546.469575 -1553.558544 -1561.855468 -1446.809851
56105    gdb_56106               CC(=O)OCC(=O)C#C       4.47558    0.856820    0.842390   2.7941   69.64 -0.2722 -0.0657  0.2065  1391.1891  0.108219 -457.773671 -457.763914 -457.762970 -457.809821  33.006 -1567.306639 -1574.516090 -1582.813014 -1466.966067
56106    gdb_56107               CC(=O)OCC(=O)C#N       4.50852    0.851850    0.840400   3.9139   64.27 -0.2929 -0.0953  0.1976  1368.3193  0.097447 -473.871913 -473.862421 -473.861477 -473.907979  31.290 -1480.350207 -1486.836767 -1494.540695 -1386.334298
56107    gdb_56108       NC(=[NH2+])C[N-]C(=O)C#N       3.74355    1.092300    1.017750   4.4953   69.13 -0.2656 -0.0485  0.2170  1172.4113  0.113250 -450.145747 -450.137178 -450.136234 -450.179459  31.597 -1479.037458 -1486.991135 -1495.288059 -1376.446639
56108    gdb_56109               C#CC(=O)CCC(=O)N       4.28649    0.707770    0.628930   2.1730   73.40 -0.2526 -0.0566  0.1960  1684.6742  0.120819 -437.902060 -437.891919 -437.890974 -437.939093  34.836 -1635.600953 -1643.457994 -1652.347286 -1529.076908
56109    gdb_56110             C(CC(=O)N)C(=O)C#N       4.31202    0.705800    0.627720   5.4718   68.14 -0.2664 -0.0855  0.1809  1657.8818  0.110163 -454.002141 -453.992294 -453.991350 -454.038956  33.051 -1549.798510 -1556.950858 -1565.247782 -1449.515042
56110    gdb_56111             C(C(=O)N)NC(=N)C#N       3.90737    0.859710    0.787970   1.5398   70.75 -0.2459 -0.0597  0.1862  1398.7996  0.113154 -450.171924 -450.162695 -450.161750 -450.206922  32.636 -1495.463761 -1503.003282 -1511.299578 -1393.679919
56111    gdb_56112               C#CC(=O)NCC(=O)N       4.06304    0.790080    0.664160   3.4775   70.83 -0.2554 -0.0220  0.2335  1576.3451  0.110169 -453.971666 -453.961679 -453.960735 -454.008584  34.130 -1530.675174 -1537.739670 -1546.036594 -1430.456339
56112    gdb_56113               NC(=O)COC(=N)C#C       4.10746    0.805430    0.683110   2.6260   71.36 -0.2525 -0.0307  0.2217  1553.6027  0.109861 -453.936791 -453.926922 -453.925978 -453.973487  33.869 -1508.790797 -1515.929340 -1524.226264 -1408.432655
56113    gdb_56114               NC(=O)COC(=N)C#N       4.16230    0.801280    0.682440   5.8289   66.06 -0.2659 -0.0578  0.2082  1528.2509  0.099355 -470.037009 -470.027464 -470.026519 -470.073541  31.969 -1423.074323 -1429.526998 -1437.230298 -1328.990643
56114    gdb_56115               C#CC(=O)OCC(=O)N       4.28173    0.900840    0.881630   2.9824   66.34 -0.2595 -0.0426  0.2169  1318.2083  0.098283 -473.838963 -473.829638 -473.828694 -473.874421  32.448 -1459.673785 -1466.265140 -1473.969068 -1365.276351
56115    gdb_56116             C(C(=O)N)OC(=O)C#N       4.34855    0.895950    0.877190   6.9594   61.09 -0.2770 -0.0682  0.2088  1297.2718  0.087517 -489.937900 -489.928782 -489.927838 -489.973295  30.817 -1373.153472 -1378.985540 -1386.096472 -1285.093879
56116    gdb_56117               C#CC(=O)CNC(=O)N       4.40692    0.771500    0.675930   1.8075   71.10 -0.2543 -0.0696  0.1848  1566.5740  0.110551 -453.961185 -453.951645 -453.950700 -453.996806  33.617 -1524.098252 -1531.443245 -1539.739541 -1423.065538
56117    gdb_56118             C(C(=O)C#N)NC(=O)N       4.36366    0.777230    0.689430   4.4076   65.76 -0.2713 -0.0968  0.1745  1521.4946  0.099766 -470.059145 -470.049859 -470.048915 -470.094718  31.956 -1436.964862 -1443.580062 -1451.283990 -1342.279402
56118    gdb_56119               C#CC(=O)COC(=O)N       4.51197    0.862440    0.846560   2.1704   65.80 -0.2688 -0.0632  0.2056  1353.0401  0.098157 -473.838222 -473.828897 -473.827953 -473.873552  32.463 -1459.208801 -1465.800156 -1473.504084 -1364.731046
56119    gdb_56120             C(C(=O)C#N)OC(=O)N       4.53881    0.858960    0.847700   4.4725   60.48 -0.2892 -0.0921  0.1971  1327.0857  0.087310 -489.936890 -489.927788 -489.926843 -489.972137  30.849 -1372.519688 -1378.361797 -1385.472101 -1284.367223
56120    gdb_56121       [O-]C(=O)CNC(=[NH2+])C#C       4.02572    0.798230    0.669060   7.2641   73.66 -0.2515 -0.0434  0.2081  1555.3355  0.110371 -453.950171 -453.940755 -453.939811 -453.985249  33.537 -1517.186868 -1524.609672 -1532.906596 -1415.813416
56121    gdb_56122               CC(=N)OCC(=O)C=O       4.96926    0.702670    0.620360   2.2924   68.80 -0.2640 -0.1070  0.1570  1702.0447  0.119755 -475.029516 -475.019565 -475.018621 -475.066193  33.160 -1578.904888 -1586.880527 -1595.770447 -1471.901426
56122    gdb_56123               CC(=O)CCC(=O)C=O       3.63212    0.727580    0.637800   2.4749   70.96 -0.2546 -0.0968  0.1577  1703.6149  0.130854 -459.006157 -458.995855 -458.994910 -459.043965  34.196 -1712.851076 -1721.495640 -1730.977929 -1600.179953
56123    gdb_56124               CC(=O)CNC(=N)C=O       4.81237    0.702600    0.618920   3.3778   73.48 -0.2398 -0.0675  0.1723  1722.6725  0.132744 -455.177704 -455.167556 -455.166612 -455.214782  34.303 -1659.623253 -1668.363826 -1677.846742 -1546.133858
56124    gdb_56125               CC(=O)CNC(=O)C=O       4.81932    0.702700    0.617930   5.1153   69.15 -0.2489 -0.0714  0.1775  1706.8620  0.120208 -475.072351 -475.062232 -475.061288 -475.110018  33.396 -1605.784236 -1613.654454 -1622.544374 -1499.402008
56125    gdb_56126               CC(=O)COC(=N)C=O       4.87487    0.722430    0.634160   2.6651   68.47 -0.2605 -0.0802  0.1802  1675.6268  0.120233 -475.046271 -475.036317 -475.035373 -475.083813  32.967 -1589.418801 -1597.392558 -1606.282478 -1482.958134
56126    gdb_56127               CC(=O)COC(=O)C=O       4.32617    0.838050    0.826000   5.1372   64.11 -0.2667 -0.0856  0.1811  1413.0673  0.107984 -494.942795 -494.933056 -494.932112 -494.979347  32.117 -1536.757618 -1543.977737 -1552.274661 -1436.413282
56127    gdb_56128               CC(=O)NCC(=O)C=O       5.14203    0.681180    0.605960   0.9612   69.49 -0.2553 -0.1090  0.1463  1731.9604  0.119931 -475.067562 -475.057248 -475.056304 -475.106858  33.551 -1602.779095 -1610.526949 -1619.416869 -1497.419079
56128    gdb_56129               CC(=O)OCC(=O)C=O       5.09324    0.705990    0.624810   2.3978   64.24 -0.2602 -0.1031  0.1570  1673.6436  0.107330 -494.938450 -494.928374 -494.927430 -494.977568  32.326 -1534.031092 -1541.039740 -1549.336664 -1435.296943
56129    gdb_56130             C(CC(=O)N)C(=O)C=O       5.09937    0.645030    0.588280   4.2065   67.23 -0.2500 -0.0928  0.1572  1768.2310  0.120448 -475.070937 -475.060762 -475.059817 -475.108442  33.921 -1604.896938 -1612.732015 -1621.621308 -1498.413053
56130    gdb_56131             C(C(=O)N)NC(=N)C=O       4.10018    0.826780    0.759450   1.8787   70.29 -0.2371 -0.0842  0.1528  1449.8501  0.123830 -471.247782 -471.238402 -471.237458 -471.282913  33.194 -1554.993657 -1563.326977 -1572.216897 -1446.659876
56131    gdb_56132             C(C(=O)N)NC(=O)C=O       4.87978    0.712880    0.624410   6.1775   65.42 -0.2457 -0.0682  0.1775  1650.4514  0.110161 -491.143971 -491.134125 -491.133181 -491.180717  33.011 -1502.122259 -1509.274607 -1517.571531 -1401.539469
56132    gdb_56133               NC(=O)COC(=N)C=O       4.95513    0.729960    0.640210   3.8379   64.78 -0.2613 -0.0783  0.1830  1623.9766  0.109828 -491.116610 -491.106641 -491.105696 -491.154461  32.781 -1484.952985 -1492.028149 -1500.324446 -1385.063593
56133    gdb_56134             C(C(=O)N)OC(=O)C=O       4.26714    0.858490    0.845590   5.5670   60.19 -0.2656 -0.0837  0.1819  1354.2753  0.098053 -511.012758 -511.003361 -511.002417 -511.048800  31.618 -1432.055859 -1438.601406 -1446.305334 -1337.768867
56134    gdb_56135             C(C(=O)C=O)NC(=O)N       3.77638    0.802900    0.680860   3.1004   64.76 -0.2570 -0.1071  0.1499  1545.6291  0.110430 -491.135493 -491.125967 -491.125023 -491.171477  32.699 -1496.802238 -1504.155388 -1512.452312 -1395.741286
56135    gdb_56136             C(C(=O)C=O)OC(=O)N       4.47264    0.823320    0.814420   3.7381   59.54 -0.2544 -0.0999  0.1544  1388.9304  0.097689 -511.005144 -510.995747 -510.994803 -511.041073  31.652 -1427.278006 -1433.823552 -1441.527480 -1332.920105
56136    gdb_56137               CC(=N)OCC(C)(C)O       3.10460    0.855090    0.791930   2.5013   80.37 -0.2604  0.0336  0.2940  1571.6620  0.190180 -441.505412 -441.494101 -441.493156 -441.542330  40.596 -2013.181904 -2025.636075 -2038.083344 -1866.472810
56137    gdb_56138               CC(=O)CCC(C)(C)C       3.05610    0.744020    0.698230   2.5289   89.72 -0.2413 -0.0066  0.2347  1791.9408  0.224426 -389.531120 -389.519239 -389.518295 -389.569796  42.773 -2314.251309 -2329.014714 -2343.241598 -2149.153064
56138    gdb_56139               CC(=O)CCC(C)(C)O       3.18342    0.755560    0.706600   3.0417   82.85 -0.2383 -0.0031  0.2353  1731.9338  0.200719 -425.461878 -425.450224 -425.449280 -425.499906  41.735 -2134.468098 -2147.596214 -2160.637106 -1982.078165
56139    gdb_56140               CC(=O)COC(C)(C)C       3.08691    0.820570    0.764950   3.4936   83.54 -0.2408 -0.0060  0.2347  1648.5970  0.199863 -425.447851 -425.436131 -425.435187 -425.486157  41.504 -2125.666030 -2138.752730 -2151.793622 -1973.450544
56140    gdb_56141               CC(=O)NCC(C)(C)C       3.01007    0.881770    0.826150   3.3328   86.87 -0.2412  0.0355  0.2767  1569.5701  0.214213 -405.602503 -405.590816 -405.589872 -405.640538  42.018 -2210.440613 -2224.436574 -2238.070462 -2051.317508
56141    gdb_56142               CC(=O)NCC(C)(C)O       3.13315    0.846610    0.795240   3.1388   80.34 -0.2384  0.0386  0.2770  1571.2218  0.190721 -441.533639 -441.522287 -441.521342 -441.571313  40.636 -2030.894600 -2043.323044 -2055.770312 -1884.659903
56142    gdb_56143               CC(=O)OCC(C)(C)C       3.07551    0.848950    0.787860   1.9747   83.04 -0.2661  0.0187  0.2848  1604.8817  0.201493 -425.483149 -425.471642 -425.470698 -425.520986  40.773 -2147.815842 -2161.036202 -2174.077094 -1995.306055
56143    gdb_56144               CC(=O)OCC(C)(C)O       3.14692    0.849590    0.789980   3.2623   75.90 -0.2686  0.0164  0.2851  1553.7339  0.177617 -461.410219 -461.398843 -461.397899 -461.448062  39.797 -1965.718378 -1977.243208 -1989.098108 -1826.327294
56144    gdb_56145               CC(C)(C)CCC(=O)N       3.09575    0.753110    0.707750   3.3514   86.24 -0.2429  0.0359  0.2788  1736.8422  0.214372 -405.601955 -405.590274 -405.589330 -405.639785  42.375 -2210.096738 -2224.096464 -2237.730352 -2050.844994
56145    gdb_56146               CC(C)(C)CNC(=O)N       3.07203    0.880330    0.823240   3.4517   82.92 -0.2434  0.0546  0.2979  1537.7503  0.204114 -421.663739 -421.652571 -421.651627 -421.700290  41.446 -2100.262583 -2113.695041 -2126.735933 -1946.585629
56146    gdb_56147               CC(C)(C)COC(=O)N       3.15376    0.851910    0.791830   2.4515   79.17 -0.2652  0.0578  0.3229  1565.7843  0.191439 -441.546915 -441.535852 -441.534908 -441.583758  40.298 -2039.225410 -2051.835203 -2064.283099 -1892.469253
56147    gdb_56148       CC(C)(C)[NH2+]CC([O-])=O       2.97582    0.939130    0.883260   5.4492   78.34 -0.2421  0.0236  0.2657  1437.2658  0.192108 -441.526099 -441.515645 -441.514701 -441.561788  38.927 -2026.163183 -2039.155129 -2051.603025 -1878.682880
56148    gdb_56149               CC(C)(C)OCC(=O)N       3.10711    0.843950    0.782640   3.8066   79.44 -0.2392  0.0417  0.2809  1572.2073  0.190329 -441.526272 -441.514916 -441.513971 -441.564336  40.893 -2026.271742 -2038.697675 -2051.144943 -1880.281773
56149    gdb_56150       CC(C)([NH3+])CCC([O-])=O       3.09402    0.914260    0.849760   6.9520   78.95 -0.2357  0.0349  0.2706  1464.2346  0.193143 -441.534016 -441.523825 -441.522880 -441.569451  38.348 -2031.131171 -2044.288153 -2056.735421 -1883.491481
56150    gdb_56151               CC(C)(CCC(=O)N)O       3.24338    0.770660    0.717350   2.4465   79.32 -0.2445  0.0363  0.2808  1669.4474  0.191001 -441.533306 -441.522040 -441.521095 -441.570306  41.086 -2030.685640 -2043.168049 -2055.615318 -1884.028002
56151    gdb_56152               CC(C)(CNC(=O)N)O       3.26454    0.820310    0.767220   2.7202   76.45 -0.2398  0.0558  0.2957  1576.0224  0.180457 -457.594852 -457.583964 -457.583020 -457.631389  40.098 -1920.702138 -1932.532565 -1944.387465 -1780.131336
56152    gdb_56153               CC(C)(COC(=O)N)O       3.17373    1.016440    0.947890   2.6602   71.99 -0.2539  0.0441  0.2980  1340.5742  0.168643 -477.478991 -477.468665 -477.467721 -477.514091  38.462 -1860.269256 -1871.563790 -1882.825694 -1725.534288
56153    gdb_56154               CC(=N)OCC1(C)CC1       3.43400    0.837180    0.785510   1.2835   84.56 -0.2577  0.0363  0.2940  1588.6916  0.192391 -404.355382 -404.345042 -404.344098 -404.391529  37.603 -2055.712581 -2068.776691 -2081.224587 -1908.775701
56154    gdb_56155               CC(=N)OCC1(C)CN1       3.45293    0.904140    0.766860   1.1105   80.63 -0.2465  0.0257  0.2721  1538.4095  0.181122 -420.394713 -420.384576 -420.383632 -420.430461  36.664 -1931.788967 -1944.091280 -1955.946181 -1790.979084
56155    gdb_56156               CC(=N)OCC1(C)CO1       3.57453    0.846630    0.784760   1.6116   77.39 -0.2622  0.0315  0.2936  1541.0031  0.168226 -440.279565 -440.269438 -440.268493 -440.315700  36.006 -1871.803499 -1883.223535 -1894.484812 -1737.974027
56156    gdb_56157               CC(=N)OCC1(O)CC1       3.64247    0.842220    0.785530   2.2675   77.45 -0.2485  0.0290  0.2775  1539.6144  0.168786 -440.280337 -440.270341 -440.269397 -440.316181  36.340 -1872.287936 -1883.790176 -1895.052080 -1738.275859
56157    gdb_56158               CC(=O)CCC1(CC1)C       3.46277    0.747340    0.696380   2.5686   86.60 -0.2412 -0.0072  0.2340  1739.3162  0.202681 -388.310318 -388.299577 -388.298633 -388.347415  38.868 -2176.038687 -2189.740346 -2202.781238 -2023.320567
56158    gdb_56159               CC(=O)CCC1(C)CO1       3.53862    0.748580    0.720400   1.9436   79.40 -0.2446 -0.0097  0.2350  1674.8926  0.178546 -424.237066 -424.226455 -424.225511 -424.274541  37.289 -1993.739165 -2005.744667 -2017.599567 -1854.373181
56159    gdb_56160               CC(=O)CCC1(CC1)O       3.66754    0.746440    0.701820   3.0160   79.50 -0.2371 -0.0044  0.2327  1689.2056  0.178325 -424.233968 -424.223195 -424.222251 -424.271370  38.146 -1991.795142 -2003.698988 -2015.553888 -1852.383350
56160    gdb_56161               CC(=O)COC1(CC1)C       3.23299    0.993040    0.858030   2.9311   79.79 -0.2371 -0.0139  0.2232  1439.1280  0.178424 -424.224564 -424.214179 -424.213235 -424.260766  37.456 -1985.894048 -1998.041367 -2009.896267 -1845.729245
56161    gdb_56162               CC(=O)NCC1(CC1)C       3.52177    0.825800    0.801840   3.3932   84.17 -0.2396  0.0374  0.2769  1568.5326  0.192479 -404.380561 -404.369922 -404.368978 -404.418181  38.079 -2071.512631 -2084.389115 -2096.837011 -1925.500071
56162    gdb_56163               CC(=O)NCC1(C)CN1       3.59807    0.815160    0.800000   2.4463   80.75 -0.2427  0.0314  0.2741  1552.9809  0.181138 -420.421865 -420.411338 -420.410393 -420.459710  37.177 -1948.827091 -1960.884676 -1972.738949 -1809.333095
56163    gdb_56164               CC(=O)NCC1(C)CO1       3.57218    0.851520    0.818080   1.8601   76.90 -0.2452  0.0324  0.2775  1499.5938  0.168401 -440.307171 -440.296747 -440.295802 -440.344792  36.423 -1889.126512 -1900.360178 -1911.621455 -1756.229519
56164    gdb_56165               CC(=O)NCC1(CC1)O       3.23796    0.958740    0.857510   2.8429   76.18 -0.2450  0.0285  0.2736  1424.7668  0.168740 -440.305519 -440.295173 -440.294229 -440.342179  37.033 -1888.089867 -1899.372479 -1910.634383 -1754.589838
56165    gdb_56166               CC(=O)OCC1(CC1)C       3.48769    0.832410    0.783510   2.0409   80.09 -0.2632  0.0196  0.2829  1570.2882  0.179934 -424.260190 -424.249843 -424.248899 -424.296935  36.764 -2008.249683 -2020.420848 -2032.275748 -1868.425618
56166    gdb_56167               CC(=O)OCC1(C)CN1       3.50704    0.905530    0.770480   1.4403   76.33 -0.2446  0.0082  0.2528  1515.6383  0.168703 -440.301988 -440.291776 -440.290831 -440.338660  35.852 -1885.874133 -1897.240831 -1908.502108 -1752.381633
56167    gdb_56168               CC(=O)OCC1(C)CO1       3.64319    0.839500    0.783800   1.7736   72.99 -0.2704  0.0141  0.2845  1522.5725  0.155683 -460.184102 -460.173927 -460.172983 -460.221084  35.186 -1824.170546 -1834.671909 -1845.340817 -1697.610138
56168    gdb_56169               CC(=O)OCC1(CC1)O       3.20114    1.008190    0.898620   1.5024   72.28 -0.2545  0.0095  0.2641  1361.5265  0.156536 -460.185159 -460.175267 -460.174322 -460.221189  35.400 -1824.833823 -1835.512771 -1846.181051 -1697.676026
56169    gdb_56170       CC1(CC1)[NH2+]CC([O-])=O       3.10110    0.994550    0.883010   5.3587   75.16 -0.2447  0.0236  0.2683  1375.4842  0.170521 -440.303429 -440.294104 -440.293159 -440.338235  34.915 -1886.778373 -1898.701672 -1909.962948 -1752.114942
56170    gdb_56171               CC1(CC1)OCC(=O)N       3.51882    0.847230    0.791430   3.5360   76.15 -0.2415  0.0384  0.2800  1514.9474  0.168556 -440.301337 -440.291187 -440.290243 -440.337662  36.920 -1885.465625 -1896.871228 -1908.133132 -1751.755379
56171    gdb_56172               CC1(CC1)CCC(=O)N       3.52966    0.770720    0.694540   3.4394   83.10 -0.2434  0.0356  0.2790  1683.8004  0.192570 -404.381376 -404.370774 -404.369830 -404.418299  38.491 -2072.024050 -2084.923753 -2097.371649 -1925.574117
56172    gdb_56173               CC1(CCC(N)=O)CO1       3.63250    0.746090    0.728080   1.8163   75.86 -0.2459  0.0320  0.2780  1630.2346  0.168455 -440.308078 -440.297568 -440.296624 -440.345467  36.930 -1889.695663 -1900.875363 -1912.137267 -1756.653087
56173    gdb_56174       CC1(CCC([O-])=O)C[NH2+]1       3.23447    0.984810    0.905520   7.0749   75.44 -0.2386  0.0348  0.2734  1360.7066  0.170842 -440.309299 -440.300161 -440.299217 -440.343608  34.233 -1890.461851 -1902.502494 -1913.764398 -1755.486548
56174    gdb_56175               CC1(CC1)CNC(=O)N       3.05849    0.989190    0.876910   3.4534   79.40 -0.2407  0.0579  0.2986  1412.7043  0.182466 -420.441955 -420.431950 -420.431006 -420.477267  37.453 -1961.433747 -1973.818892 -1985.673792 -1820.350271
56175    gdb_56176               CC1(CNC(N)=O)CN1       3.66128    0.812970    0.787140   3.4806   76.81 -0.2394  0.0604  0.2998  1534.6008  0.171239 -436.485270 -436.475343 -436.474399 -436.521143  36.467 -1840.010128 -1851.555038 -1862.816942 -1705.656058
56176    gdb_56177               CC1(CNC(N)=O)CO1       3.72412    0.813980    0.791590   2.0498   73.13 -0.2470  0.0563  0.3033  1509.9624  0.158177 -456.368530 -456.358619 -456.357675 -456.404576  35.895 -1779.025666 -1789.692064 -1800.360972 -1651.517719
56177    gdb_56178               CC1(CC1)COC(=O)N       3.60525    0.834060    0.787360   2.4938   76.22 -0.2626  0.0587  0.3213  1531.2332  0.169761 -440.324169 -440.314208 -440.313264 -440.360238  36.333 -1899.792910 -1911.317113 -1922.579017 -1765.922023
56178    gdb_56179               CC1(COC(N)=O)CN1       3.75049    0.832200    0.789710   2.6538   72.81 -0.2478  0.0573  0.3052  1506.3156  0.158567 -456.365223 -456.355435 -456.354491 -456.401467  35.339 -1776.950493 -1787.694075 -1798.362983 -1649.566794
56179    gdb_56180               CC1(COC(N)=O)CO1       3.78468    0.906810    0.877120   1.0762   68.80 -0.2638  0.0532  0.3170  1374.2657  0.145744 -476.248463 -476.238785 -476.237841 -476.284056  34.665 -1715.953481 -1725.877536 -1735.953448 -1594.898837
56180    gdb_56181               C1CC1(CCC(=O)N)O       3.71930    0.771440    0.698720   3.0989   75.94 -0.2383  0.0377  0.2761  1633.6905  0.168312 -440.305022 -440.294381 -440.293437 -440.342191  37.728 -1887.777995 -1898.875492 -1910.137396 -1754.597368
56181    gdb_56182               C1CC1(CNC(=O)N)O       3.91440    0.793860    0.776600   3.8945   73.52 -0.2452  0.0474  0.2926  1533.0273  0.158759 -456.366617 -456.356953 -456.356009 -456.401924  36.077 -1777.825241 -1788.646634 -1799.315542 -1649.853565
56182    gdb_56183               C1CC1(COC(=O)N)O       3.83648    0.836180    0.788860   2.9697   69.19 -0.2540  0.0513  0.3054  1483.0974  0.146131 -476.248764 -476.239159 -476.238215 -476.284464  35.073 -1716.142361 -1726.112224 -1736.188136 -1595.154861
56183    gdb_56184       [NH3+]C1(CCC([O-])=O)CC1       2.84956    1.090250    1.055950   6.1692   74.92 -0.2423  0.0296  0.2719  1251.9894  0.171535 -440.308150 -440.299112 -440.298168 -440.342035  34.575 -1889.740843 -1901.844237 -1913.106141 -1754.499476
56184    gdb_56185                 CC(=N)OCC1CCC1       4.48761    0.715820    0.652710   2.4624   84.65 -0.2622  0.0368  0.2990  1779.4739  0.193700 -404.351096 -404.341225 -404.340281 -404.387154  35.600 -2053.023078 -2066.381489 -2078.829385 -1906.030350
56185    gdb_56186                 CC(=N)OCC1CCO1       4.57881    0.734290    0.676700   2.6054   77.03 -0.2568  0.0317  0.2885  1691.3177  0.169878 -440.272165 -440.262458 -440.261514 -440.308424  33.882 -1867.159932 -1878.843522 -1890.105426 -1733.408271
56186    gdb_56187                 CC(=N)OCC1COC1       4.47890    0.736380    0.679130   2.6074   77.00 -0.2457  0.0297  0.2753  1682.3836  0.169945 -440.271356 -440.261569 -440.260625 -440.308049  33.778 -1866.652277 -1878.285667 -1889.547571 -1733.172955
56187    gdb_56188                 CC(=O)CCC1CCC1       4.61082    0.642880    0.595580   2.5659   86.99 -0.2410 -0.0070  0.2341  1931.8171  0.203936 -388.309884 -388.299503 -388.298558 -388.347609  36.922 -2175.766348 -2189.693911 -2202.734175 -2023.442304
56188    gdb_56189                 CC(=O)CCC1CCO1       4.48394    0.686340    0.635490   1.8234   79.88 -0.2418 -0.0067  0.2351  1800.3241  0.180180 -424.234340 -424.224134 -424.223190 -424.272143  35.176 -1992.028576 -2004.288219 -2016.143119 -1852.868415
56189    gdb_56190                 CC(=O)CCC1COC1       4.66227    0.645930    0.601900   3.0499   79.22 -0.2445 -0.0135  0.2310  1860.3450  0.180253 -424.227480 -424.217266 -424.216322 -424.265251  35.053 -1987.723864 -1999.978487 -2011.833387 -1848.543623
56190    gdb_56191                 CC(=O)CNC1COC1       3.82952    0.852640    0.768740   3.8455   75.79 -0.2244 -0.0204  0.2040  1523.8213  0.169137 -440.267000 -440.257110 -440.256166 -440.303717  34.482 -1863.918848 -1875.487604 -1886.749508 -1730.454586
56191    gdb_56192                 CC(=O)COC1CCC1       4.55587    0.721530    0.657990   2.8350   80.28 -0.2435 -0.0109  0.2326  1731.1791  0.179938 -424.227982 -424.217959 -424.217015 -424.265142  35.373 -1988.038873 -2000.413351 -2012.268251 -1848.475224
56192    gdb_56193                 CC(=O)COC1COC1       4.89329    0.703500    0.651370   3.8964   73.23 -0.2500 -0.0167  0.2333  1718.0038  0.155858 -460.139869 -460.129929 -460.128985 -460.177032  33.585 -1796.413940 -1807.062768 -1817.731676 -1669.967111
56193    gdb_56194                 CC(=O)NCC1CCC1       4.24400    0.720270    0.660450   3.4455   84.66 -0.2396  0.0379  0.2775  1767.6584  0.193854 -404.378692 -404.368475 -404.367531 -404.416639  36.108 -2070.339816 -2083.481110 -2095.929006 -1924.532452
56194    gdb_56195                 CC(=O)NCC1CCO1       4.50144    0.755170    0.678290   3.0149   77.80 -0.2397  0.0362  0.2759  1676.0420  0.170177 -440.303739 -440.293759 -440.292814 -440.341519  34.234 -1886.972901 -1898.485181 -1909.746458 -1754.175682
56195    gdb_56196                 CC(=O)NCC1COC1       4.28466    0.766640    0.720870   2.8224   76.19 -0.2454  0.0285  0.2739  1611.4400  0.169961 -440.296259 -440.286120 -440.285176 -440.334287  34.423 -1882.279134 -1893.691640 -1904.953544 -1749.637537
56196    gdb_56197                 CC(=O)OCC1CCC1       4.59728    0.717280    0.655590   2.0600   80.34 -0.2645  0.0200  0.2844  1754.4808  0.181210 -424.258668 -424.248686 -424.247742 -424.295851  34.819 -2007.294614 -2019.694820 -2031.549720 -1867.745398
56197    gdb_56198                 CC(=O)OCC1CCO1       4.68348    0.741680    0.684640   2.0220   73.24 -0.2517  0.0178  0.2695  1666.6221  0.157310 -460.179659 -460.169886 -460.168942 -460.216843  33.092 -1821.382523 -1832.136145 -1842.805053 -1694.948872
56198    gdb_56199                 CC(=O)OCC1COC1       4.57055    0.733140    0.678360   2.2482   72.62 -0.2511  0.0124  0.2636  1661.8228  0.157481 -460.175744 -460.165940 -460.164995 -460.213147  32.930 -1818.925825 -1829.659994 -1840.328275 -1692.629599
56199    gdb_56200               C1CC(C1)CCC(=O)N       4.74629    0.640930    0.613940   3.4255   83.43 -0.2425  0.0360  0.2785  1869.1280  0.193929 -404.380632 -404.370460 -404.369516 -404.417957  36.508 -2071.557184 -2084.726715 -2097.174611 -1925.359509
56200    gdb_56201                 NC(=O)CCC1CCO1       4.63090    0.690280    0.628920   2.0107   76.28 -0.2432  0.0356  0.2788  1762.4288  0.170010 -440.305445 -440.295318 -440.294374 -440.342987  34.849 -1888.043432 -1899.463468 -1910.725372 -1755.096865
56201    gdb_56202               C1C(CO1)CCC(=O)N       4.74976    0.653710    0.600200   3.7276   75.68 -0.2434  0.0296  0.2730  1812.4494  0.170039 -440.298572 -440.288425 -440.287481 -440.336432  34.727 -1883.730562 -1895.138048 -1906.399952 -1750.983543
56202    gdb_56203               C1C(CO1)NCC(=O)N       3.74065    0.882660    0.795090   4.9729   72.10 -0.2244  0.0227  0.2470  1452.0218  0.158999 -456.338521 -456.328761 -456.327816 -456.374985  34.144 -1760.194748 -1770.955900 -1781.624180 -1632.949100
56203    gdb_56204               C1CC(C1)OCC(=O)N       3.70554    0.860990    0.814640   3.2054   75.81 -0.2332  0.0344  0.2676  1476.5355  0.170441 -440.300656 -440.291118 -440.290174 -440.336657  34.690 -1885.038291 -1896.827930 -1908.089834 -1751.124733
56204    gdb_56205               C1C(CO1)OCC(=O)N       3.81086    0.866660    0.810080   1.9060   68.49 -0.2422  0.0255  0.2678  1425.8569  0.146684 -476.215562 -476.206210 -476.205266 -476.251660  32.820 -1695.307807 -1705.436430 -1715.512342 -1574.570056
56205    gdb_56206               C1CC(C1)CNC(=O)N       4.75052    0.690500    0.625930   3.5718   80.83 -0.2414  0.0593  0.3007  1791.1551  0.183649 -420.439751 -420.430047 -420.429103 -420.475937  35.565 -1960.050717 -1972.624742 -1984.479642 -1819.515684
56206    gdb_56207                 NC(=O)NCC1CCO1       4.83169    0.737200    0.661690   2.8355   73.69 -0.2403  0.0589  0.2993  1668.7554  0.159938 -456.364942 -456.355450 -456.354505 -456.401160  33.742 -1776.774163 -1787.703488 -1798.371768 -1649.374149
56207    gdb_56208               C1C(CO1)CNC(=O)N       4.45406    0.773740    0.734410   3.3650   72.20 -0.2428  0.0507  0.2934  1555.6999  0.160010 -456.357491 -456.348006 -456.347062 -456.393230  33.735 -1772.098594 -1783.032311 -1793.701219 -1644.398002
56208    gdb_56209               C1CC(C1)COC(=O)N       4.78080    0.719070    0.658220   2.5036   76.44 -0.2637  0.0594  0.3231  1712.8129  0.171085 -440.322559 -440.313007 -440.312063 -440.358685  34.377 -1898.782621 -1910.563475 -1921.825379 -1764.947501
56209    gdb_56210                 NC(=O)OCC1CCO1       4.91927    0.741480    0.682180   1.5593   69.36 -0.2501  0.0566  0.3066  1631.0570  0.147237 -476.243795 -476.234457 -476.233513 -476.280054  32.612 -1713.024269 -1723.161677 -1733.237589 -1592.387546
56210    gdb_56211               C1C(CO1)COC(=O)N       4.75407    0.733890    0.679270   3.2348   68.76 -0.2492  0.0529  0.3020  1622.9478  0.147270 -476.239841 -476.230404 -476.229460 -476.276457  32.555 -1710.543098 -1720.618383 -1730.694295 -1590.130396
56211    gdb_56212         [O-]C(=O)CCC1CC[NH2+]1       3.64354    0.946490    0.815610   6.9782   75.66 -0.2367  0.0379  0.2746  1418.2242  0.172248 -440.307343 -440.298540 -440.297596 -440.341857  32.341 -1889.234444 -1901.485302 -1912.747206 -1754.387780
56212    gdb_56213         [O-]C(=O)CCC1C[NH2+]C1       2.83258    1.219230    1.028440   6.3310   74.67 -0.2415  0.0300  0.2715  1215.3695  0.173218 -440.300178 -440.291810 -440.290866 -440.333492  31.829 -1884.738342 -1897.262166 -1908.524070 -1749.138667
56213    gdb_56214          [O-]C(=O)CC[NH+]1CCC1       3.97139    0.875520    0.829670   6.4016   76.49 -0.2464  0.0307  0.2770  1441.2044  0.171810 -440.303699 -440.294945 -440.294000 -440.338000  32.199 -1886.947801 -1899.229407 -1910.490684 -1751.967477
56214    gdb_56215         [O-]C(=O)C[NH2+]C1CCC1       3.58067    0.880240    0.824590   5.2852   75.40 -0.2452  0.0216  0.2668  1454.5932  0.171836 -440.302628 -440.293683 -440.292739 -440.337646  32.933 -1886.275739 -1898.437491 -1909.699395 -1751.745339
56215    gdb_56216         [O-]C(=O)CNC1C[NH2+]C1       2.90790    1.240390    1.046470   5.9006   71.75 -0.2188  0.0234  0.2422  1182.4376  0.161678 -456.336103 -456.327802 -456.326858 -456.369367  31.527 -1758.677431 -1770.354119 -1781.023027 -1629.423755
56216    gdb_56217         [O-]C(=O)C[NH2+]C1COC1       3.66385    0.890230    0.826650   5.1240   68.08 -0.2541  0.0122  0.2663  1399.0376  0.147985 -476.217231 -476.208349 -476.207405 -476.253147  31.146 -1696.355120 -1706.778672 -1716.854584 -1575.503162
56217    gdb_56218         [O-]C(=O)COC1C[NH2+]C1       3.45431    1.099510    0.973660   5.7825   68.71 -0.2492  0.0218  0.2710  1231.1626  0.147844 -476.214923 -476.206390 -476.205446 -476.249500  31.234 -1694.906829 -1705.549382 -1715.625294 -1573.214636
56218    gdb_56219         CC(N)=[NH+]CCC([O-])=O       3.75057    0.885440    0.758850   8.4196   73.94 -0.2323  0.0100  0.2422  1488.5552  0.158596 -456.402097 -456.392093 -456.391149 -456.438208  35.101 -1800.089260 -1810.697300 -1821.366208 -1672.622102
56219    gdb_56220         NC(N)=[NH+]CCC([O-])=O       3.75984    0.897710    0.767800   8.7932   70.49 -0.2309  0.0268  0.2577  1439.5088  0.148615 -472.457852 -472.448614 -472.447669 -472.492228  34.231 -1686.471853 -1696.671384 -1706.746669 -1564.293341
56220    gdb_56221        CC(=[NH2+])NCCC([O-])=O       3.75050    0.885460    0.758860   8.4204   73.94 -0.2323  0.0100  0.2422  1488.5398  0.158595 -456.402098 -456.392094 -456.391150 -456.438209  35.101 -1800.089888 -1810.697927 -1821.366835 -1672.622729
56221    gdb_56222                CC(=N)OCCC(C)=O       4.83063    0.625490    0.561460   3.9791   77.85 -0.2557 -0.0218  0.2339  1961.3868  0.167290 -440.319882 -440.308991 -440.308047 -440.357853  36.987 -1897.102779 -1908.043398 -1919.305302 -1764.425414
56222    gdb_56223                CC(=N)OCCC(N)=O       4.94940    0.631270    0.565750   5.1623   74.11 -0.2565  0.0219  0.2784  1905.1730  0.156896 -456.391381 -456.380448 -456.379504 -456.430268  36.771 -1793.364874 -1803.389957 -1814.058866 -1667.639680
56223    gdb_56224                CC(=O)CCCC(=O)C       4.90085    0.573800    0.521820   5.0509   80.42 -0.2396 -0.0119  0.2277  2105.7228  0.177333 -424.278695 -424.267180 -424.266236 -424.319545  38.350 -2019.861737 -2031.299971 -2043.154871 -1882.613596
56224    gdb_56225                CC(=O)CCCC(=O)N       4.12457    0.593770    0.562240   3.9525   77.00 -0.2379 -0.0092  0.2287  1968.4198  0.167766 -440.347749 -440.336495 -440.335551 -440.387104  37.777 -1914.589572 -1925.302406 -1936.564310 -1782.780679
56225    gdb_56226                CC(=O)CCNC(=O)C       4.22895    0.669410    0.628290   3.5746   77.21 -0.2404 -0.0098  0.2305  1824.9285  0.167292 -440.348282 -440.337007 -440.336063 -440.387424  37.708 -1914.924035 -1925.623691 -1936.885595 -1782.981482
56226    gdb_56227                CC(=O)CCNC(=O)N       4.31936    0.679630    0.631310   4.0277   73.22 -0.2386 -0.0067  0.2319  1769.5588  0.157392 -456.409456 -456.398845 -456.397901 -456.446619  36.938 -1804.707099 -1814.934241 -1825.603149 -1677.900080
56227    gdb_56228                CC(=O)CCOC(=O)C       4.96495    0.626480    0.564010   4.3526   73.62 -0.2524 -0.0182  0.2342  1936.1344  0.154694 -460.226870 -460.215836 -460.214892 -460.266194  36.232 -1851.007850 -1860.970183 -1871.639091 -1725.917069
56228    gdb_56229                CC(=O)CCOC(=O)N       5.12438    0.628810    0.566120   4.9082   69.72 -0.2508 -0.0163  0.2344  1889.6630  0.144537 -476.290721 -476.280105 -476.279161 -476.329015  35.801 -1742.470756 -1751.806208 -1761.882120 -1623.111014
56229    gdb_56230                CC(=O)CNCC(=O)C       2.27651    1.221930    1.085680   0.9469   75.76 -0.2159 -0.0166  0.1994  1260.1688  0.167290 -440.314068 -440.303280 -440.302336 -440.350983  37.264 -1893.454442 -1904.459695 -1915.721599 -1760.114427
56230    gdb_56231                CC(=O)CNCC(=O)N       4.94450    0.651630    0.585650   5.2670   74.52 -0.2199 -0.0108  0.2091  1858.5919  0.156340 -456.386681 -456.375940 -456.374996 -456.424041  36.847 -1790.415581 -1800.561147 -1811.230055 -1663.732182
56231    gdb_56232        CC(=O)C[NH2+]CC([O-])=O       4.22055    0.675210    0.652280   4.5541   69.63 -0.2500 -0.0356  0.2144  1719.0201  0.145595 -476.270512 -476.260686 -476.259742 -476.306999  34.024 -1729.789427 -1739.620610 -1749.696522 -1609.295776
56232    gdb_56233                CC(=O)COCC(=O)C       3.71716    0.797250    0.747000   4.7940   73.56 -0.2395 -0.0276  0.2119  1575.9964  0.153970 -460.189318 -460.178503 -460.177559 -460.227532  36.506 -1827.443632 -1837.543390 -1848.212298 -1701.656316
56233    gdb_56234                CC(=O)COCC(=O)N       4.95674    0.673040    0.599300   3.9768   70.49 -0.2435 -0.0234  0.2201  1792.7953  0.143683 -476.263181 -476.252419 -476.251475 -476.301730  35.897 -1725.189158 -1734.432993 -1744.508905 -1605.989431
56234    gdb_56235                CC(=O)NCCC(=O)N       3.75277    0.850070    0.736290   5.6154   73.43 -0.2281  0.0133  0.2414  1532.0746  0.158581 -456.420987 -456.410625 -456.409681 -456.458317  36.163 -1811.942905 -1822.326297 -1832.995205 -1685.240680
56235    gdb_56236                CC(=O)OCCC(=O)N       5.06660    0.630610    0.569820   5.3248   69.97 -0.2534  0.0178  0.2712  1880.1590  0.144412 -476.298037 -476.287054 -476.286110 -476.337965  35.959 -1747.061612 -1756.166768 -1766.242680 -1628.727220
56236    gdb_56237        NC(=[NH2+])CCCC([O-])=O       3.61509    0.877760    0.748460   9.1685   73.88 -0.2311  0.0069  0.2380  1486.8377  0.159420 -456.402603 -456.393064 -456.392120 -456.437443  35.030 -1800.406780 -1811.306611 -1821.975519 -1672.142058
56237    gdb_56238        NC(=[NH2+])CNCC([O-])=O       3.21928    0.910370    0.828760   4.9650   74.12 -0.1895  0.0191  0.2087  1413.0892  0.147449 -472.417424 -472.407539 -472.406594 -472.452723  36.259 -1661.102919 -1670.896452 -1680.971737 -1539.503598
56238    gdb_56239        NC(=[NH2+])COCC([O-])=O       3.76277    0.917930    0.785340   9.4195   67.64 -0.2368  0.0031  0.2400  1407.9144  0.134761 -492.315118 -492.305756 -492.304812 -492.350075  33.623 -1609.175922 -1618.409089 -1627.892005 -1494.099557
56239    gdb_56240        NC(=[NH2+])NCCC([O-])=O       3.76111    0.897550    0.767810   8.7867   70.49 -0.2309  0.0267  0.2577  1439.5368  0.148622 -472.457844 -472.448609 -472.447665 -472.492213  34.224 -1686.466833 -1696.668247 -1706.744159 -1564.283928
56240    gdb_56241        NC(=[NH2+])OCCC([O-])=O       1.59491    0.888650    0.726040   3.9409   65.30 -0.2568  0.0282  0.2850  1663.8949  0.128581 -492.364316 -492.350791 -492.349847 -492.410009  40.762 -1640.048110 -1646.668957 -1656.151873 -1531.708681
56241    gdb_56242              C(CC(=O)N)CC(=O)N       4.66285    0.567980    0.561790   4.3462   73.43 -0.2407  0.0301  0.2708  1966.3655  0.157659 -456.420149 -456.409180 -456.408236 -456.458763  37.360 -1811.417053 -1821.419546 -1832.088454 -1685.520549
56242    gdb_56243              C(CNC(=O)N)C(=O)N       4.50515    0.687550    0.623020   2.8876   69.60 -0.2423  0.0333  0.2756  1730.7117  0.147468 -472.480847 -472.470463 -472.469519 -472.517722  36.470 -1700.901423 -1710.381829 -1720.457741 -1580.291055
56243    gdb_56244              C(COC(=O)N)C(=O)N       5.13911    0.627390    0.578970   5.1835   66.25 -0.2508  0.0272  0.2780  1831.2924  0.134382 -492.361761 -492.351195 -492.350251 -492.400482  35.432 -1638.444824 -1646.922471 -1656.405387 -1525.730403
56244    gdb_56245              C(C(=O)N)NCC(=O)N       5.00799    0.659370    0.590520   5.7612   70.77 -0.2172  0.0242  0.2414  1801.2517  0.146306 -472.457093 -472.446534 -472.445590 -472.494150  36.436 -1685.995574 -1695.366166 -1705.442078 -1565.499413
56245    gdb_56246        NC(=O)C[NH2+]CC([O-])=O       4.32645    0.686760    0.659160   5.2745   65.91 -0.2475  0.0073  0.2548  1661.6505  0.135561 -492.342034 -492.332411 -492.331467 -492.378137  33.595 -1626.065954 -1635.135342 -1644.618258 -1511.708714
56246    gdb_56247              C(C(=O)N)OCC(=O)N       3.71465    0.891850    0.778850   6.1364   66.56 -0.2280  0.0024  0.2304  1428.3626  0.134913 -492.336842 -492.327085 -492.326141 -492.372434  34.642 -1622.807927 -1631.793229 -1641.276145 -1508.130030
56247    gdb_56248                 CC(=N)OCCC1CC1       5.25315    0.590950    0.556240   2.4698   84.77 -0.2621  0.0371  0.2992  2039.3262  0.193049 -404.348539 -404.338294 -404.337350 -404.385138  36.642 -2051.418537 -2064.542261 -2076.990157 -1904.765291
56248    gdb_56249                 CC(=N)OCCC1CO1       5.43444    0.600850    0.564220   3.2741   77.83 -0.2643  0.0343  0.2986  1960.1619  0.169067 -440.270504 -440.260503 -440.259559 -440.307006  34.894 -1866.117640 -1877.616742 -1888.878646 -1732.518464
56249    gdb_56250                 CC(=N)OCCN1CC1       3.65623    0.824470    0.711600   2.0372   81.39 -0.2317  0.0350  0.2667  1629.2159  0.181417 -420.384482 -420.374501 -420.373557 -420.420768  35.506 -1925.368922 -1937.769127 -1949.624027 -1784.896640
56250    gdb_56251                 CC(=O)CCCC1CC1       5.28757    0.544000    0.516990   2.4873   87.24 -0.2411 -0.0069  0.2342  2185.9832  0.203213 -388.307336 -388.296555 -388.295611 -388.345420  37.978 -2174.167455 -2187.844014 -2200.884906 -2022.068686
56251    gdb_56252                 CC(=O)CCCC1CO1       5.41120    0.551140    0.525890   3.7217   80.31 -0.2435 -0.0091  0.2344  2104.3496  0.179298 -424.229907 -424.219394 -424.218449 -424.267655  36.214 -1989.246828 -2001.313826 -2013.168099 -1850.052154
56252    gdb_56253                 CC(=O)CCCN1CC1       5.44501    0.567290    0.534140   3.1105   84.39 -0.2319 -0.0082  0.2236  2093.4910  0.191543 -404.340771 -404.330232 -404.329288 -404.378309  36.862 -2046.544047 -2059.483283 -2071.931179 -1900.480032
56253    gdb_56254                 CC(=O)CCOC1CC1       5.46843    0.591490    0.560680   1.6152   80.62 -0.2454 -0.0119  0.2334  2010.8587  0.179040 -424.224274 -424.213764 -424.212819 -424.262055  36.480 -1985.712070 -1997.780951 -2009.635223 -1846.538104
56254    gdb_56255                 CC(=O)COCC1CC1       5.33985    0.610900    0.571230   3.3407   81.30 -0.2432 -0.0087  0.2344  1981.2290  0.179085 -424.218156 -424.207630 -424.206685 -424.255896  36.270 -1981.872970 -1993.931810 -2005.786083 -1842.673276
56255    gdb_56256                 CC(=O)COCC1CN1       3.99298    0.787230    0.734020   1.1072   75.79 -0.2443 -0.0238  0.2206  1576.2040  0.168816 -440.260038 -440.250001 -440.249057 -440.296817  35.031 -1859.550130 -1871.026643 -1882.288547 -1726.124774
56256    gdb_56257                 CC(=O)COCC1CO1       2.38865    1.170550    0.969870   1.8613   70.93 -0.2411 -0.0251  0.2159  1280.0415  0.155906 -460.138288 -460.128319 -460.127375 -460.174767  34.410 -1795.421848 -1806.052478 -1816.721386 -1668.545803
56257    gdb_56258                 CC(=O)NCCC1CC1       5.15373    0.591040    0.576690   3.3673   84.65 -0.2390  0.0385  0.2776  2006.6886  0.193132 -404.376110 -404.365481 -404.364537 -404.415090  37.212 -2068.719588 -2081.602348 -2094.050244 -1923.560441
56258    gdb_56259                 CC(=O)NCCC1CO1       5.35260    0.617750    0.596390   2.5985   77.22 -0.2430  0.0335  0.2765  1887.1360  0.169181 -440.299077 -440.288674 -440.287730 -440.337163  35.529 -1884.047454 -1895.294298 -1906.556202 -1751.442252
56259    gdb_56260                 CC(=O)NCCN1CC1       5.14731    0.629620    0.607460   4.3044   81.49 -0.2354  0.0363  0.2717  1892.9218  0.181281 -420.408846 -420.398365 -420.397421 -420.447072  36.214 -1940.657551 -1952.744002 -1964.598902 -1801.402636
56260    gdb_56261                 CC(=O)OCCC1CC1       5.41925    0.592480    0.559350   1.9618   80.49 -0.2646  0.0202  0.2848  2011.6405  0.180559 -424.256027 -424.245679 -424.244735 -424.293629  35.848 -2005.637363 -2017.807900 -2029.662800 -1866.351073
56261    gdb_56262                 CC(=O)OCCC1CO1       5.65019    0.599330    0.565770   3.2474   73.56 -0.2669  0.0170  0.2839  1938.6386  0.156549 -460.177926 -460.167806 -460.166861 -460.215506  34.113 -1820.295050 -1830.830926 -1841.499207 -1694.109893
56262    gdb_56263                 CC(=O)OCCN1CC1       5.56381    0.614340    0.578840   2.6470   77.53 -0.2406  0.0181  0.2587  1928.9255  0.168800 -440.288443 -440.278280 -440.277335 -440.325872  34.776 -1877.374524 -1888.771970 -1900.033246 -1744.357048
56263    gdb_56264                 C1CC1CCCC(=O)N       5.28620    0.543830    0.525850   3.3297   83.67 -0.2427  0.0359  0.2786  2126.8231  0.193213 -404.378106 -404.367528 -404.366584 -404.415668  37.574 -2069.972096 -2082.886859 -2095.334755 -1923.923141
56264    gdb_56265                 NC(=O)CCCC1CO1       5.37080    0.550530    0.535860   3.8115   76.77 -0.2450  0.0331  0.2780  2044.9601  0.169197 -440.300936 -440.290528 -440.289584 -440.338535  35.841 -1885.213994 -1896.457700 -1907.719604 -1752.303195
56265    gdb_56266                 C1CN1CCCC(=O)N       5.46778    0.578600    0.540180   3.5145   80.83 -0.2303  0.0351  0.2654  2023.7623  0.181310 -420.411840 -420.401287 -420.400343 -420.449790  36.535 -1942.536313 -1954.577583 -1966.432483 -1803.108206
56266    gdb_56267                 C1CC1OCCC(=O)N       5.56973    0.594270    0.566410   2.5872   76.94 -0.2429  0.0314  0.2744  1955.5988  0.168934 -440.295329 -440.284975 -440.284031 -440.332908  36.143 -1881.695551 -1892.973142 -1904.235046 -1748.772202
56267    gdb_56268                 C1CC1COCC(=O)N       2.91898    0.942550    0.836520   3.4231   75.46 -0.2322  0.0369  0.2691  1444.7396  0.169935 -440.293764 -440.283844 -440.282900 -440.330292  35.583 -1880.713499 -1892.263430 -1903.525334 -1747.130638
56268    gdb_56269                 NC(=O)COCC1CN1       4.55159    0.757080    0.716540   1.2865   72.22 -0.2448  0.0240  0.2688  1582.7870  0.159113 -456.334704 -456.325045 -456.324101 -456.370697  34.394 -1757.799546 -1768.624076 -1779.292984 -1630.258342
56269    gdb_56270                 NC(=O)COCC1CO1       2.56468    1.094590    0.934880   2.2197   67.29 -0.2409  0.0253  0.2662  1289.1344  0.146094 -476.213420 -476.203829 -476.202885 -476.249385  33.809 -1693.963683 -1703.942331 -1714.018243 -1573.142473
56270    gdb_56271                 C1CC1CCNC(=O)N       5.65859    0.567320    0.551250   3.4963   80.89 -0.2409  0.0607  0.3016  2032.5874  0.182929 -420.437080 -420.426952 -420.426008 -420.473976  36.648 -1958.374640 -1970.682602 -1982.537502 -1818.285139
56271    gdb_56272                 NC(=O)NCCC1CO1       5.58160    0.628580    0.599990   2.9531   73.11 -0.2484  0.0559  0.3043  1826.9863  0.159020 -456.360164 -456.350313 -456.349369 -456.396354  34.969 -1773.775925 -1784.479974 -1795.148882 -1646.358340
56272    gdb_56273                 C1CN1CCNC(=O)N       4.49503    0.711890    0.665940   3.0522   76.68 -0.2285  0.0573  0.2858  1706.7443  0.171313 -436.470866 -436.460943 -436.459998 -436.507187  35.643 -1830.971488 -1842.518909 -1853.780185 -1696.898543
56273    gdb_56274                 C1CC1CCOC(=O)N       5.60593    0.594550    0.561470   2.4003   76.57 -0.2638  0.0596  0.3234  1964.6409  0.170424 -440.319928 -440.310000 -440.309056 -440.356526  35.409 -1897.131644 -1908.676555 -1919.938459 -1763.592709
56274    gdb_56275                 NC(=O)OCCC1CO1       5.91084    0.599370    0.566470   3.4393   69.65 -0.2659  0.0564  0.3223  1895.6761  0.146409 -476.241883 -476.232171 -476.231227 -476.278661  33.666 -1711.824472 -1721.727191 -1731.803103 -1591.513426
56275    gdb_56276                 C1CN1CCOC(=O)N       3.92788    0.811740    0.706360   3.3195   73.10 -0.2358  0.0577  0.2936  1583.9988  0.158718 -456.353023 -456.343397 -456.342452 -456.389221  34.286 -1769.294883 -1780.140122 -1790.808402 -1641.882319
56276    gdb_56277         [O-]C(=O)CCCC1C[NH2+]1       2.95959    1.004930    0.825380   6.9967   75.70 -0.2393  0.0386  0.2779  1408.6730  0.171221 -440.297810 -440.288654 -440.287709 -440.332847  33.551 -1883.252400 -1895.281748 -1906.543024 -1748.733924
56277    gdb_56278         [O-]C(=O)CC[NH2+]C1CC1       4.78789    0.714860    0.651250   6.2763   76.91 -0.2477  0.0292  0.2769  1703.8984  0.171280 -440.300846 -440.291667 -440.290722 -440.335942  33.658 -1885.157518 -1897.172433 -1908.433709 -1750.676064
56278    gdb_56279         [O-]C(=O)C[NH2+]CC1CC1       4.87184    0.646510    0.630580   5.4727   76.26 -0.2470  0.0223  0.2692  1796.5655  0.171345 -440.299360 -440.290050 -440.289106 -440.334894  33.814 -1884.225039 -1896.157750 -1907.419655 -1750.018435
56279    gdb_56280         [O-]C(=O)C[NH2+]CC1CN1       4.97906    0.647870    0.631290   4.3107   72.78 -0.2526  0.0168  0.2693  1762.7698  0.160080 -456.337880 -456.328698 -456.327754 -456.373425  32.877 -1759.792515 -1770.916367 -1781.585275 -1631.970186
56280    gdb_56281         [O-]C(=O)C[NH2+]CC1CO1       5.17460    0.654020    0.638200   4.4489   69.18 -0.2522  0.0177  0.2698  1722.8779  0.147376 -476.221042 -476.211955 -476.211010 -476.256626  32.060 -1698.746557 -1709.041469 -1719.116754 -1577.686265
56281    gdb_56282                  CC(=N)OCCCC#C       6.30061    0.524900    0.490430   1.6722   83.71 -0.2653  0.0326  0.2979  2184.3806  0.167988 -403.127905 -403.117233 -403.116289 -403.164896  37.305 -1913.311337 -1924.390008 -1935.651912 -1780.275036
56282    gdb_56283                  CC(=N)OCCCC#N       6.43798    0.526010    0.492190   4.3773   78.77 -0.2721  0.0240  0.2961  2141.1858  0.157863 -419.239545 -419.229202 -419.228258 -419.276569  35.190 -1834.762270 -1845.158212 -1855.827120 -1708.124051
56283    gdb_56284                  CC(=O)CCCCC#C       6.71029    0.482140    0.456090   2.3872   86.21 -0.2450 -0.0108  0.2342  2341.5797  0.178264 -387.088141 -387.076942 -387.075998 -387.126760  38.614 -2036.963240 -2048.600394 -2060.455294 -1898.571150
56284    gdb_56285                  CC(=O)CCCCC#N       6.78660    0.480240    0.454740   3.7882   81.14 -0.2536 -0.0186  0.2351  2303.9147  0.168140 -403.197007 -403.186203 -403.185258 -403.235322  36.460 -1956.673463 -1967.669304 -1978.930580 -1824.467985
56285    gdb_56286                  CC(=O)CCNCC#N       6.81786    0.503630    0.475120   3.6565   78.16 -0.2494 -0.0208  0.2285  2201.9571  0.156871 -419.229186 -419.218569 -419.217625 -419.266866  35.672 -1828.261904 -1838.485908 -1849.154816 -1702.035331
56286    gdb_56287                  CC(=O)CCOCC#C       6.71731    0.525010    0.492880   1.4536   79.70 -0.2497 -0.0148  0.2349  2159.2119  0.154138 -422.999262 -422.988322 -422.987378 -423.037453  36.914 -1844.857635 -1854.879581 -1865.548489 -1719.311909
56287    gdb_56288                  CC(=O)CCOCC#N       6.76345    0.523650    0.491940   3.3816   74.65 -0.2590 -0.0235  0.2355  2122.7703  0.143883 -439.105177 -439.094612 -439.093667 -439.143147  34.848 -1762.716079 -1772.084161 -1782.159445 -1643.409048
56288    gdb_56289                  CC(=O)CNCCC#N       4.21016    0.603300    0.582120   5.1764   77.39 -0.2391 -0.0254  0.2137  1912.1901  0.157282 -419.233937 -419.223466 -419.222521 -419.271285  35.593 -1831.243199 -1841.558820 -1852.227100 -1704.808294
56289    gdb_56290                  CC(=O)COCCC#C       7.19217    0.527810    0.497930   3.3241   79.89 -0.2480 -0.0135  0.2345  2146.8027  0.154123 -422.999158 -422.988207 -422.987262 -423.037406  36.913 -1844.792374 -1854.807417 -1865.475698 -1719.282416
56290    gdb_56291                  CC(=O)COCCC#N       7.26958    0.526110    0.496760   4.3055   74.92 -0.2571 -0.0219  0.2352  2110.0052  0.143877 -439.106931 -439.096346 -439.095402 -439.144989  34.838 -1763.816730 -1773.172262 -1783.248174 -1644.564920
56291    gdb_56292                  CC(=O)NCCCC#C       4.83164    0.541300    0.538170   3.3607   83.56 -0.2444  0.0321  0.2765  2089.8309  0.168069 -403.156254 -403.145204 -403.144260 -403.195368  37.859 -1931.100589 -1941.942062 -1953.203966 -1799.396490
56292    gdb_56293                  CC(=O)NCCCC#N       4.52468    0.574640    0.560980   5.4718   78.05 -0.2530  0.0202  0.2732  1972.3440  0.157933 -419.264686 -419.254046 -419.253102 -419.302962  35.783 -1850.538474 -1860.748045 -1871.416953 -1724.685896
56293    gdb_56294                  CC(=O)OCCCC#C       6.56653    0.525380    0.492370   1.4681   79.34 -0.2651  0.0154  0.2805  2157.0801  0.155543 -423.035678 -423.024904 -423.023960 -423.073695  36.502 -1867.709002 -1877.835115 -1888.504023 -1742.054090
56294    gdb_56295                  CC(=O)OCCCC#N       6.64906    0.523030    0.490770   2.7470   74.34 -0.2790  0.0064  0.2855  2121.3677  0.145358 -439.143580 -439.133203 -439.132258 -439.181332  34.364 -1786.814307 -1796.300361 -1806.375645 -1667.370479
56295    gdb_56296                  C#CCCCCC(=O)N       6.94300    0.484330    0.460330   3.4613   82.56 -0.2466  0.0322  0.2788  2281.7619  0.168135 -403.159063 -403.148022 -403.147078 -403.197312  38.265 -1932.863262 -1943.710383 -1954.972287 -1800.616368
56296    gdb_56297                C(CCC(=O)N)CC#N       7.03194    0.482620    0.458450   4.9188   77.46 -0.2550  0.0245  0.2796  2244.7687  0.157961 -419.268131 -419.257465 -419.256521 -419.306261  36.133 -1852.700242 -1862.893498 -1873.562406 -1726.756048
56297    gdb_56298                C(CNCC#N)C(=O)N       7.11207    0.506350    0.478280   4.6794   74.45 -0.2487  0.0210  0.2697  2145.3247  0.146734 -435.300417 -435.289971 -435.289027 -435.338110  35.311 -1724.355826 -1733.797954 -1743.873866 -1604.514785
56298    gdb_56299                  C#CCOCCC(=O)N       7.03719    0.527870    0.495600   2.5393   75.90 -0.2510  0.0292  0.2802  2104.6681  0.143717 -439.070707 -439.059706 -439.058762 -439.109916  36.710 -1741.085844 -1750.180332 -1760.256244 -1622.556296
56299    gdb_56300                C(COCC#N)C(=O)N       7.08536    0.526660    0.494740   4.2414   70.86 -0.2601  0.0106  0.2706  2067.7750  0.133508 -455.176801 -455.166213 -455.165268 -455.215402  34.626 -1659.056612 -1667.521081 -1677.003370 -1546.522913
56300    gdb_56301                C(CNCC(=O)N)C#N       4.09518    0.619780    0.596700   6.0229   73.73 -0.2406  0.0185  0.2591  1836.0817  0.147160 -435.305684 -435.295362 -435.294418 -435.342740  35.257 -1727.660916 -1737.180855 -1747.256767 -1607.420152
56301    gdb_56302                  C#CCCOCC(=O)N       7.40004    0.531200    0.502200   4.1678   76.16 -0.2496  0.0249  0.2745  2089.7662  0.144043 -439.068697 -439.057984 -439.057040 -439.106570  36.537 -1739.824551 -1749.099761 -1759.175673 -1620.456651
56302    gdb_56303                C(COCC(=O)N)C#N       7.48009    0.529790    0.500760   5.4094   71.19 -0.2585  0.0176  0.2761  2052.9198  0.133704 -455.176714 -455.166306 -455.165362 -455.214571  34.520 -1659.002019 -1667.579440 -1677.062356 -1546.001453
56303    gdb_56304                  C#CCCCNC(=O)N       5.77497    0.521170    0.506450   3.4047   79.79 -0.2456  0.0508  0.2964  2123.8719  0.157916 -419.217369 -419.206841 -419.205897 -419.254633  37.307 -1820.846630 -1831.126483 -1841.795391 -1694.359014
56304    gdb_56305                C(CC#N)CNC(=O)N       5.67447    0.524060    0.512360   4.5617   74.75 -0.2580  0.0332  0.2912  2068.7267  0.147707 -435.325989 -435.315837 -435.314893 -435.363090  35.214 -1740.402487 -1750.029102 -1760.105014 -1620.189960
56305    gdb_56306                  C#CCCCOC(=O)N       6.95325    0.526030    0.493580   2.1970   75.38 -0.2642  0.0532  0.3174  2111.6442  0.145347 -439.099750 -439.089369 -439.088425 -439.136831  36.102 -1759.310588 -1768.794131 -1778.870043 -1639.445701
56306    gdb_56307                C(CC#N)COC(=O)N       7.04074    0.523850    0.492100   3.4964   70.39 -0.2774  0.0319  0.3093  2075.2701  0.135094 -455.207911 -455.197878 -455.196933 -455.244842  34.028 -1678.578417 -1687.391154 -1696.873442 -1564.996778
56307    gdb_56308          [O-]C(=O)CC[NH2+]CC#C       4.01664    0.708100    0.630040   5.9763   75.49 -0.2507  0.0184  0.2691  1708.7648  0.146513 -439.078256 -439.068706 -439.067762 -439.113801  34.054 -1745.822909 -1755.827913 -1765.903825 -1624.994169
56308    gdb_56309          [O-]C(=O)C[NH2+]CCC#C       4.15188    0.615780    0.601930   4.9817   74.69 -0.2530  0.0168  0.2698  1835.6825  0.146248 -439.077736 -439.067962 -439.067018 -439.113931  34.536 -1745.496605 -1755.361046 -1765.436958 -1625.075745
56309    gdb_56310          [O-]C(=O)C[NH2+]CCC#N       4.15892    0.615710    0.601420   5.2388   69.78 -0.2640  0.0065  0.2705  1800.1300  0.136042 -455.183993 -455.174595 -455.173651 -455.219960  32.490 -1663.569657 -1672.780862 -1682.263778 -1549.383099
56310    gdb_56311                  CC(=N)OCCCC=O       6.41895    0.495130    0.470060   3.3577   79.15 -0.2526 -0.0224  0.2302  2263.2343  0.167933 -440.308908 -440.298170 -440.297225 -440.346857  36.112 -1890.216495 -1901.253124 -1912.514400 -1757.525325
56311    gdb_56312                  CC(=N)OCCNC=O       4.36358    0.647990    0.608870   2.5366   75.60 -0.2583  0.0223  0.2807  1824.5506  0.158053 -456.379631 -456.369419 -456.368475 -456.416804  35.010 -1785.991643 -1796.469161 -1807.138069 -1659.190899
56312    gdb_56313                  CC(=N)OCCOC=N       2.66742    0.933390    0.771660   4.6456   75.77 -0.2570  0.0154  0.2725  1519.2856  0.157156 -456.343075 -456.332806 -456.331861 -456.380540  35.043 -1763.052424 -1773.494174 -1784.162454 -1636.434913
56313    gdb_56314                  CC(=N)OCCOC=O       2.70708    0.897630    0.722810   3.8705   71.08 -0.2765  0.0036  0.2801  1544.9302  0.145127 -476.249127 -476.239130 -476.238186 -476.285824  33.959 -1716.370147 -1726.094026 -1736.169938 -1596.008273
56314    gdb_56315                  CC(=O)CCCCC=O       6.60227    0.455050    0.436100   3.5023   81.47 -0.2470 -0.0207  0.2263  2427.0421  0.178141 -424.265536 -424.254323 -424.253379 -424.304820  37.397 -2011.604346 -2023.232088 -2035.086988 -1873.373526
56315    gdb_56316                  CC(=O)CCCNC=O       4.75966    0.534270    0.515720   3.1168   78.15 -0.2480 -0.0146  0.2333  2125.7542  0.168270 -440.337989 -440.327139 -440.326194 -440.376717  36.465 -1908.465085 -1919.431432 -1930.692708 -1776.262743
56316    gdb_56317                  CC(=O)CCCOC=N       7.21686    0.481870    0.456790   5.7513   79.86 -0.2517 -0.0163  0.2354  2328.4892  0.167249 -440.305143 -440.293993 -440.293049 -440.345093  36.493 -1887.853924 -1898.632018 -1909.893923 -1756.418399
56317    gdb_56318                  CC(=O)CCCOC=O       5.58767    0.513040    0.486460   5.9204   74.71 -0.2565 -0.0211  0.2354  2180.7545  0.155316 -460.208870 -460.198148 -460.197204 -460.247771  35.355 -1839.712688 -1849.870804 -1860.539712 -1714.356471
56318    gdb_56319                  CC(=O)CCOCC=O       7.33700    0.485890    0.460900   3.2744   74.21 -0.2541 -0.0289  0.2252  2271.5063  0.153742 -460.180097 -460.169029 -460.168085 -460.219233  35.942 -1821.657372 -1831.598370 -1842.267278 -1696.448619
56319    gdb_56320                  CC(=O)COCCC=O       3.81783    0.601080    0.577820   1.9353   73.75 -0.2444 -0.0333  0.2111  1907.8678  0.154413 -460.176064 -460.165305 -460.164361 -460.214544  35.697 -1819.126628 -1829.261526 -1839.930434 -1693.506229
56320    gdb_56321                  CC(=O)NCCCC=O       4.87865    0.539240    0.527000   3.7163   78.56 -0.2475 -0.0211  0.2264  2090.0116  0.168042 -440.334281 -440.323258 -440.322314 -440.373315  36.698 -1906.138281 -1916.996069 -1928.257973 -1774.127958
56321    gdb_56322                  CC(=O)NCCNC=O       4.80473    0.658770    0.606770   0.8633   74.46 -0.2451  0.0247  0.2697  1807.4326  0.158072 -456.407898 -456.397157 -456.396213 -456.446439  35.901 -1803.729440 -1813.875005 -1824.543913 -1677.787129
56322    gdb_56323                  CC(=O)NCCOC=N       3.15277    0.876100    0.710850   4.6037   75.12 -0.2315  0.0046  0.2361  1559.7673  0.158337 -456.383652 -456.373469 -456.372525 -456.421066  34.853 -1788.514857 -1799.010572 -1809.679480 -1661.865343
56323    gdb_56324                  CC(=O)NCCOC=O       2.43691    0.978330    0.807790   2.7239   69.92 -0.2575  0.0061  0.2636  1446.1050  0.145365 -476.279946 -476.269545 -476.268601 -476.318330  34.511 -1735.709347 -1745.179713 -1755.255625 -1616.406081
56324    gdb_56325                  CC(=O)OCCCC=O       6.62746    0.492310    0.468640   2.3897   74.73 -0.2568 -0.0268  0.2300  2243.0789  0.155412 -460.213278 -460.202497 -460.201553 -460.251998  35.297 -1842.478748 -1852.599841 -1863.268749 -1717.008951
56325    gdb_56326                  CC(=O)OCCNC=O       4.59120    0.641970    0.602070   4.0207   71.27 -0.2564  0.0057  0.2621  1815.6286  0.145576 -476.286923 -476.276620 -476.275676 -476.325000  34.235 -1740.087477 -1749.619339 -1759.695251 -1620.591566
56326    gdb_56327                  CC(=O)OCCOC=N       2.70764    0.901730    0.727470   3.6193   71.20 -0.2649  0.0068  0.2718  1544.2015  0.144897 -476.253347 -476.243057 -476.242112 -476.291414  34.151 -1719.018235 -1728.558254 -1738.633539 -1599.516048
56327    gdb_56328                  CC(=O)OCCOC=O       2.55797    0.989950    0.814980   2.7835   66.15 -0.2814 -0.0014  0.2800  1412.6518  0.133022 -496.156776 -496.146855 -496.145911 -496.193855  32.964 -1670.690002 -1679.573019 -1689.055935 -1557.305401
56328    gdb_56329                C(CCC(=O)N)CC=O       6.76697    0.457620    0.439900   4.2488   77.89 -0.2477 -0.0194  0.2283  2364.0009  0.168034 -440.336546 -440.325476 -440.324532 -440.375419  37.033 -1907.559589 -1918.387884 -1929.649788 -1775.448237
56329    gdb_56330                C(CC(=O)N)CNC=O       4.82281    0.542460    0.515160   2.6979   74.63 -0.2487  0.0259  0.2746  2068.4144  0.158179 -456.409231 -456.398479 -456.397535 -456.447939  36.075 -1804.565909 -1814.704572 -1825.373480 -1678.728392
56330    gdb_56331                  NC(=O)CCCOC=N       7.23069    0.485210    0.462890   6.4495   76.24 -0.2526  0.0234  0.2761  2262.5228  0.157054 -456.376035 -456.364933 -456.363988 -456.416019  36.165 -1783.735121 -1793.654155 -1804.322436 -1658.698305
56331    gdb_56332                C(CC(=O)N)COC=O       5.41404    0.528740    0.494630   6.8647   71.03 -0.2576  0.0098  0.2674  2095.9911  0.145219 -476.279888 -476.269281 -476.268336 -476.318465  34.996 -1735.672951 -1745.014050 -1755.089335 -1616.490794
56332    gdb_56333                C(COCC=O)C(=O)N       7.65252    0.488660    0.463290   4.4689   70.47 -0.2553 -0.0273  0.2280  2214.3283  0.143251 -476.251671 -476.240486 -476.239541 -476.293329  35.743 -1717.966530 -1726.944929 -1737.020213 -1600.717728
56333    gdb_56334                C(COCC(=O)N)C=O       3.15656    0.724340    0.674930   1.7614   69.94 -0.2436 -0.0349  0.2087  1659.2817  0.144926 -476.248868 -476.238576 -476.237632 -476.286565  34.967 -1716.207622 -1725.746386 -1735.822298 -1596.473257
56334    gdb_56335                C(CC=O)CNC(=O)N       5.11798    0.548890    0.528990   4.4225   74.49 -0.2455 -0.0175  0.2280  2027.1266  0.157870 -456.395509 -456.384997 -456.384053 -456.432919  36.168 -1795.955231 -1806.244496 -1816.913404 -1669.303207
56335    gdb_56336                C(CNC(=O)N)NC=O       4.99275    0.664460    0.609250   1.7947   70.37 -0.2449  0.0296  0.2744  1756.5623  0.147989 -472.469139 -472.458944 -472.458000 -472.505829  35.349 -1693.554547 -1703.153552 -1713.229464 -1572.828091
56336    gdb_56337                  NC(=O)NCCOC=N       2.49225    0.986430    0.814260   2.1492   70.75 -0.2492  0.0265  0.2758  1428.8867  0.147310 -472.437704 -472.427548 -472.426603 -472.474838  35.122 -1673.828802 -1683.452280 -1693.527564 -1553.380959
56337    gdb_56338                C(COC=O)NC(=O)N       2.51540    0.985800    0.820390   2.6369   66.20 -0.2644  0.0104  0.2748  1399.8069  0.135324 -492.341692 -492.331886 -492.330942 -492.378038  33.949 -1625.851346 -1634.805900 -1644.288816 -1511.646591
56338    gdb_56339                C(CC=O)COC(=O)N       7.00062    0.492950    0.469540   3.0388   70.79 -0.2556 -0.0254  0.2301  2196.0345  0.145206 -476.277430 -476.267035 -476.266091 -476.315260  34.894 -1734.130534 -1743.604665 -1753.680577 -1614.479628
56339    gdb_56340                C(COC(=O)N)NC=O       4.73569    0.642770    0.608710   5.0156   67.42 -0.2544  0.0286  0.2830  1770.4584  0.135483 -492.350960 -492.341091 -492.340147 -492.388131  33.750 -1631.667100 -1640.582120 -1650.065036 -1517.980039
56340    gdb_56341                  NC(=O)OCCOC=N       2.60676    1.010140    0.828470   3.0477   66.94 -0.2583  0.0275  0.2858  1387.7216  0.135093 -492.318225 -492.308509 -492.307565 -492.354586  33.539 -1611.125592 -1620.136622 -1629.619538 -1496.930250
56341    gdb_56342                C(COC(=O)N)OC=O       2.62048    1.009110    0.829480   3.1505   62.36 -0.2772  0.0089  0.2861  1362.8820  0.122755 -512.222261 -512.212659 -512.211715 -512.258468  32.653 -1563.178257 -1571.372270 -1580.262190 -1455.623842
56342    gdb_56343          [O-]C(=O)CCCNC=[NH2+]       5.22664    0.519990    0.494180  21.9335  132.47 -0.1330 -0.0911  0.0420  2138.3907  0.157507 -456.305265 -456.294850 -456.293906 -456.342873  36.191 -1739.326309 -1749.676442 -1760.345350 -1612.798531
56343    gdb_56344          [O-]C(=O)CC[NH2+]CC=O       2.51543    0.452760    0.426960   2.0083   69.61 -0.2362 -0.0299  0.2064  2497.4876  0.138279 -476.252393 -476.238200 -476.237255 -476.302076  40.737 -1718.419591 -1725.510443 -1735.585728 -1606.206549
56344    gdb_56345          [O-]C(=O)C[NH2+]CCC=O       4.59107    0.569000    0.557060   3.3713   70.07 -0.2586 -0.0383  0.2203  1926.8554  0.146066 -476.254331 -476.244534 -476.243590 -476.291241  33.383 -1719.635704 -1729.485085 -1739.560997 -1599.407489
56345    gdb_56346              CC(C)(C)N=C(C#N)N       2.94109    0.985520    0.886160   4.9869   84.55 -0.2563 -0.0362  0.2201  1402.9671  0.168091 -399.348288 -399.337581 -399.336636 -399.383501  39.497 -1890.728543 -1901.784624 -1913.045900 -1756.216341
56346    gdb_56347              CC1(CC1)N=C(C#N)N       3.47751    0.968300    0.933220   4.9063   81.32 -0.2484 -0.0415  0.2069  1328.0243  0.146460 -398.129441 -398.120012 -398.119068 -398.163503  35.219 -1753.742700 -1763.823633 -1773.899545 -1631.879198
56347    gdb_56348              C1CC(C1)N=C(C#N)N       4.49640    0.833270    0.753830   4.9818   82.64 -0.2557 -0.0398  0.2159  1500.2050  0.147676 -398.130285 -398.121138 -398.120194 -398.164977  33.404 -1754.272318 -1764.530208 -1774.606120 -1632.804146
56348    gdb_56349              C1C(CO1)N=C(C#N)N       4.53994    0.838190    0.760800   4.5693   74.52 -0.2548 -0.0499  0.2049  1440.5143  0.123772 -434.046116 -434.037098 -434.036154 -434.081168  31.633 -1565.122280 -1573.683385 -1582.573305 -1456.994949
56349    gdb_56350                NC(=NCC#C)C1CO1       3.86297    0.904100    0.841650   2.0079   76.54 -0.2360  0.0158  0.2518  1387.7310  0.134065 -417.948391 -417.939065 -417.938121 -417.982844  34.187 -1652.403134 -1661.660147 -1671.143063 -1537.522552
56350    gdb_56351                NC(=NCC#N)C1CO1       3.93762    0.911080    0.845690   2.0051   71.78 -0.2523  0.0005  0.2528  1354.3537  0.123764 -434.056856 -434.047866 -434.046922 -434.091243  32.119 -1571.861727 -1580.440402 -1589.330322 -1463.317103
56351    gdb_56352                C1CC1CN=C(C#N)N       4.71950    0.804810    0.735990   5.2831   81.18 -0.2555 -0.0389  0.2166  1523.1736  0.147433 -398.122636 -398.113246 -398.112302 -398.157627  34.103 -1749.472502 -1759.577907 -1769.653819 -1628.191955
56352    gdb_56353                NC(=NCC1CN1)C#N       5.01055    0.845240    0.748510   4.9511   77.77 -0.2563 -0.0357  0.2205  1457.6572  0.136756 -414.163542 -414.154548 -414.153604 -414.197735  32.696 -1626.537213 -1636.001932 -1645.484848 -1511.133288
56353    gdb_56354                NC(=NCC1CO1)C#N       4.72257    0.868300    0.789700   5.3612   73.94 -0.2539 -0.0395  0.2144  1400.4540  0.124200 -434.051513 -434.042752 -434.041808 -434.085357  31.738 -1568.508946 -1577.231321 -1586.121241 -1459.623585
56354    gdb_56355                NC(=NCC=O)C1CO1       5.99068    0.648560    0.610920   3.6629   73.36 -0.2452 -0.0203  0.2249  1745.7806  0.133437 -455.129473 -455.119943 -455.118999 -455.165849  33.209 -1629.357866 -1638.486240 -1647.969156 -1515.427960
56355    gdb_56356                 C#CCCN=C(C#N)N       5.96905    0.652990    0.621950   4.5080   81.19 -0.2611 -0.0456  0.2156  1713.7503  0.122431 -396.903722 -396.893909 -396.892965 -396.939370  34.733 -1612.444616 -1620.507480 -1629.397400 -1504.947305
56356    gdb_56357               C(CN=C(C#N)N)C#N       6.01821    0.611290    0.558870   3.3808   75.90 -0.2775 -0.0555  0.2220  1813.9157  0.111608 -413.014595 -413.004958 -413.004014 -413.050251  33.021 -1533.414250 -1540.698375 -1548.995299 -1432.299333
56357    gdb_56358               C(CN=C(C#N)N)C=O       5.26422    0.643850    0.608000   2.7680   76.28 -0.2575 -0.0499  0.2076  1733.1427  0.122175 -434.080586 -434.070715 -434.069771 -434.117019  33.656 -1586.752515 -1594.778355 -1603.668275 -1479.491774
56358    gdb_56359              CC(C#C)(C#C)C1CC1       1.97021    1.449490    1.233700   0.5394   86.63 -0.2608  0.0317  0.2925  1169.2279  0.155558 -348.668338 -348.658465 -348.657521 -348.702584  37.493 -1910.551552 -1921.244305 -1931.913213 -1783.042351
56359    gdb_56360              CC(C#C)(C#C)C1CN1       1.99315    1.466520    1.247440   1.3300   83.09 -0.2453  0.0231  0.2683  1139.2777  0.144556 -364.709143 -364.699456 -364.698512 -364.743246  36.390 -1787.552885 -1797.473175 -1807.549087 -1666.331324
56360    gdb_56361              CC(C#C)(C#C)C1CO1       2.02702    1.454960    1.235460   1.2743   79.41 -0.2601  0.0267  0.2868  1128.5746  0.131582 -384.589634 -384.579987 -384.579042 -384.623856  35.717 -1724.830851 -1733.887688 -1743.369977 -1610.421527
56361    gdb_56362              CC(C#C)(C#C)N1CC1       1.99296    1.525450    1.294340   1.0478   83.95 -0.2433  0.0212  0.2645  1118.5403  0.143561 -364.701390 -364.691702 -364.690758 -364.735363  36.579 -1782.687808 -1792.607470 -1802.683382 -1661.384671
56362    gdb_56363              CC(C#C)(C#N)C1CC1       1.97205    1.462370    1.242290   3.8994   81.30 -0.2865  0.0115  0.2980  1143.5396  0.145288 -364.775941 -364.766417 -364.765472 -364.810043  35.381 -1829.469232 -1839.491805 -1849.567090 -1708.247043
56363    gdb_56364              CC(C#C)(C#N)C1CN1       2.03680    1.459990    1.259120   3.0779   77.92 -0.2599  0.0034  0.2632  1114.9694  0.134080 -380.815151 -380.805745 -380.804801 -380.849217  34.412 -1705.469688 -1714.677128 -1724.160044 -1590.602283
56364    gdb_56365              CC(C#C)(C#N)C1CO1       2.07671    1.448630    1.250280   4.0169   74.27 -0.2821  0.0060  0.2881  1102.6160  0.121282 -400.696086 -400.686771 -400.685827 -400.730175  33.640 -1643.026267 -1651.402258 -1660.292178 -1534.910859
56365    gdb_56366              CC(C#C)(C#N)N1CC1       2.03526    1.522430    1.309340   2.5148   78.77 -0.2622  0.0026  0.2648  1092.6506  0.133157 -380.808131 -380.798728 -380.797784 -380.842075  34.582 -1701.064575 -1710.273897 -1719.756813 -1586.120614
56366    gdb_56367              CC(C#N)(C#N)C1CC1       2.01105    1.461640    1.253100   4.4399   76.25 -0.3180 -0.0099  0.3081  1118.5882  0.134922 -380.879906 -380.870708 -380.869764 -380.913842  33.394 -1746.104033 -1755.441995 -1764.924911 -1631.155052
56367    gdb_56368              CC(C#N)(C#N)C1CN1       2.03777    1.473830    1.265510   2.7568   72.90 -0.2767 -0.0192  0.2575  1090.4617  0.123614 -396.918245 -396.909166 -396.908222 -396.952149  32.463 -1621.557930 -1630.081384 -1638.971304 -1512.966242
56368    gdb_56369              CC(C#N)(C#N)C1CO1       2.08156    1.460440    1.257040   3.2428   69.26 -0.3043 -0.0169  0.2874  1077.7318  0.110801 -416.798798 -416.789803 -416.788859 -416.832735  31.704 -1558.874801 -1566.562413 -1574.859337 -1457.041385
56369    gdb_56370              CC(C#N)(C#N)N1CC1       2.03829    1.534720    1.313670   3.9061   73.64 -0.2811 -0.0197  0.2614  1069.3800  0.122732 -396.911229 -396.902149 -396.901205 -396.944996  32.635 -1617.155326 -1625.678154 -1634.568074 -1508.477670
56370    gdb_56371              NC(C#C)(C#N)C1CC1       2.00006    1.474260    1.249500   4.4569   78.06 -0.2679  0.0040  0.2719  1118.8295  0.134341 -380.817653 -380.808264 -380.807320 -380.851615  34.911 -1707.039716 -1716.257823 -1725.740739 -1592.107050
56371    gdb_56372              NC(C#C)(C#N)C1CN1       2.03463    1.481730    1.263610   4.6365   74.39 -0.2568 -0.0084  0.2484  1091.1859  0.122989 -396.853540 -396.844253 -396.843309 -396.887454  33.976 -1580.954960 -1589.347893 -1598.237813 -1472.369547
56372    gdb_56373              NC(C#C)(C#N)C1CO1       2.02131    1.511220    1.264090   5.2092   71.09 -0.2761 -0.0037  0.2724  1075.4777  0.110263 -416.735266 -416.726079 -416.725134 -416.769200  33.193 -1519.007899 -1526.575030 -1534.871326 -1417.172601
56373    gdb_56374              C1CC1C(C#N)(C#N)N       2.04491    1.470640    1.260300   5.2471   72.87 -0.2854 -0.0208  0.2647  1094.1068  0.123655 -396.917843 -396.908685 -396.907741 -396.951781  33.105 -1621.305671 -1629.779552 -1638.669472 -1512.735319
56374    gdb_56375              NC(C#N)(C#N)C1CN1       2.07801    1.480980    1.274950   4.7168   69.47 -0.2735 -0.0304  0.2430  1066.6712  0.112336 -412.955289 -412.946264 -412.945320 -412.989119  32.182 -1496.199202 -1503.867362 -1512.164286 -1393.938452
56375    gdb_56376              NC(C#N)(C#N)C1CO1       2.05643    1.520020    1.276850   4.9934   66.17 -0.3029 -0.0246  0.2782  1049.1324  0.099751 -432.837880 -432.829018 -432.828074 -432.871641  31.288 -1434.794936 -1441.676827 -1449.380755 -1339.228453
56376    gdb_56377              C#CC(C#C)(C1CC1)O       2.02370    1.467130    1.237760   1.0731   79.83 -0.2674  0.0110  0.2783  1127.9397  0.131797 -384.590661 -384.581039 -384.580095 -384.624829  36.209 -1725.475302 -1734.547828 -1744.030744 -1611.032094
56377    gdb_56378              OC(C#C)(C#C)C1CN1       2.05149    1.567970    1.118730   2.3980   76.80 -0.2444  0.0017  0.2461  1127.8253  0.120770 -400.631820 -400.622328 -400.621384 -400.665936  35.185 -1602.698774 -1610.963695 -1619.853615 -1494.600309
56378    gdb_56379              OC(C#C)(C#C)C1CO1       2.05111    1.598530    1.131200   1.7156   72.72 -0.2713  0.0049  0.2762  1103.5999  0.108242 -420.512935 -420.503801 -420.502857 -420.546629  34.015 -1540.368305 -1547.969322 -1556.266246 -1438.742595
56379    gdb_56380              OC(C#C)(C#N)C1CC1       2.07504    1.459830    1.249880   4.5954   74.72 -0.2904 -0.0121  0.2782  1102.7419  0.120845 -400.693760 -400.684083 -400.683139 -400.728788  34.494 -1641.566682 -1649.715513 -1658.605433 -1534.040504
56380    gdb_56381              OC(C#C)(C#N)C1CN1       2.07390    1.567720    1.125290   2.8554   71.77 -0.2613 -0.0196  0.2417  1103.5893  0.110381 -416.736310 -416.727182 -416.726238 -416.770254  33.118 -1519.663018 -1527.267172 -1535.564096 -1417.833995
56381    gdb_56382              OC(C#C)(C#N)C1CO1       2.07951    1.596680    1.137910   3.2935   67.70 -0.2949 -0.0171  0.2778  1079.1858  0.097778 -436.616873 -436.608064 -436.607120 -436.650467  31.993 -1456.986164 -1463.901941 -1471.605869 -1361.675077
56382    gdb_56383              C1CC1C(C#N)(C#N)O       2.07214    1.474060    1.258710   4.8311   69.60 -0.3201 -0.0326  0.2875  1077.6124  0.110595 -416.795629 -416.786493 -416.785548 -416.829717  32.455 -1556.886225 -1564.485359 -1572.781655 -1455.147563
56383    gdb_56384              OC(C#N)(C#N)C1CN1       2.08795    1.572190    1.130820   2.9000   66.88 -0.2772 -0.0432  0.2339  1080.2635  0.099828 -432.836580 -432.827797 -432.826852 -432.870301  31.197 -1433.979174 -1440.910639 -1448.613939 -1338.387591
56384    gdb_56385              OC(C#N)(C#N)C1CO1       2.06682    1.536490    1.278500   4.8103   62.70 -0.3052 -0.0446  0.2606  1031.1319  0.086303 -452.711323 -452.702299 -452.701355 -452.745571  30.852 -1367.650218 -1373.541900 -1380.652832 -1279.126896
56385    gdb_56386               CC(=O)C#CC(O)C#C       3.19581    0.710040    0.637990   2.8273   78.73 -0.2640 -0.0576  0.2063  1730.6169  0.107875 -420.564346 -420.554061 -420.553116 -420.601609  34.923 -1572.629170 -1579.507924 -1587.804220 -1473.243040
56386    gdb_56387               CC(=O)C#CC(O)C#N       3.23957    0.719460    0.627800   2.2085   73.33 -0.2779 -0.0728  0.2051  1704.6203  0.097381 -436.667739 -436.657798 -436.656854 -436.704726  32.996 -1488.905037 -1495.110474 -1502.814402 -1395.723088
56387    gdb_56388               CC(C#C)C#CC(C)=O       3.14456    0.733270    0.616410   2.9808   85.77 -0.2575 -0.0497  0.2077  1778.2534  0.131408 -384.646480 -384.635885 -384.634941 -384.684392  36.302 -1760.502227 -1768.964186 -1778.447102 -1648.408412
56388    gdb_56389               CC(C#C)C#CC(N)=O       3.28978    0.729130    0.616520   3.4495   81.60 -0.2549 -0.0214  0.2335  1746.9348  0.120959 -400.716908 -400.706315 -400.705371 -400.754875  36.119 -1656.092260 -1663.666294 -1672.556214 -1550.410332
56389    gdb_56390               CC(C#N)C#CC(C)=O       3.19257    0.730820    0.615830   1.2459   80.48 -0.2695 -0.0629  0.2066  1752.0264  0.121057 -400.752378 -400.742133 -400.741188 -400.789881  34.293 -1678.350004 -1686.142411 -1695.031703 -1572.376912
56390    gdb_56391               CC(C#N)C#CC(N)=O       3.33313    0.728090    0.616830   0.1796   76.44 -0.2673 -0.0352  0.2322  1718.3784  0.110747 -416.823111 -416.812977 -416.812033 -416.860274  34.045 -1574.131427 -1581.104307 -1589.401231 -1474.322355
56391    gdb_56392               NC(=O)C#CC(O)C#C       3.31686    0.710340    0.638390   3.7183   74.59 -0.2616 -0.0305  0.2311  1693.7268  0.097413 -436.634671 -436.624387 -436.623443 -436.672150  34.752 -1468.154569 -1474.144770 -1481.848698 -1375.281355
56392    gdb_56393               NC(=O)C#CC(O)C#N       3.36886    0.723610    0.625210   2.8495   69.38 -0.2759 -0.0461  0.2298  1667.6723  0.087119 -452.738338 -452.728551 -452.727607 -452.775144  32.719 -1384.602374 -1390.015266 -1397.126198 -1297.684219
56393    gdb_56394               NC(C#C)C#CC(N)=O       3.31892    0.731200    0.615720   3.1100   78.17 -0.2518 -0.0262  0.2256  1719.5983  0.110217 -416.756612 -416.746205 -416.745261 -416.794433  35.542 -1532.402706 -1539.204276 -1547.501200 -1433.006535
56394    gdb_56395       [NH3+]C(C#C)C#CC([O-])=O       3.35253    0.725420    0.618600   5.1432   74.29 -0.2685 -0.0449  0.2236  1698.2095  0.098591 -436.631236 -436.621554 -436.620610 -436.667762  33.415 -1465.999076 -1472.367037 -1480.070965 -1372.527845
56395    gdb_56396               NC(C#N)C#CC(N)=O       3.36985    0.730210    0.614920   1.6050   73.10 -0.2681 -0.0416  0.2265  1692.2267  0.099913 -432.861695 -432.851710 -432.850766 -432.898688  33.526 -1449.739063 -1455.916261 -1463.620189 -1356.200689
56396    gdb_56397                CC(C#C)C#CC1CC1       3.33394    0.715560    0.626380   0.7448   92.42 -0.2334  0.0371  0.2706  1821.3379  0.156857 -348.679989 -348.669924 -348.668979 -348.716797  36.250 -1917.862659 -1928.434931 -1939.103211 -1791.961136
56397    gdb_56398                CC(C#C)C#CC1CN1       3.21297    0.735560    0.647360   1.3038   88.54 -0.2339  0.0290  0.2629  1751.5565  0.145751 -364.718737 -364.708849 -364.707905 -364.755281  35.206 -1793.573207 -1803.367367 -1813.443279 -1673.883395
56398    gdb_56399                CC(C#C)C#CC1CO1       3.43828    0.710580    0.634420   1.3702   84.66 -0.2530  0.0158  0.2688  1756.5046  0.132764 -384.597311 -384.587491 -384.586547 -384.634126  34.481 -1729.648237 -1738.596516 -1748.079432 -1616.866045
56399    gdb_56400                CC(C#N)C#CC1CC1       3.47906    0.706580    0.619840   4.1782   87.57 -0.2501  0.0186  0.2687  1805.4411  0.146595 -364.787995 -364.778299 -364.777355 -364.824379  34.170 -1837.033225 -1846.947867 -1857.023779 -1717.243012
56400    gdb_56401                CC(C#N)C#CC1CN1       3.27308    0.733950    0.648500   2.8111   83.62 -0.2469  0.0093  0.2562  1722.9377  0.135388 -380.826041 -380.816461 -380.815517 -380.863987  33.162 -1712.303261 -1721.401514 -1730.884430 -1599.870591
56401    gdb_56402                CC(C#N)C#CC1CO1       3.47811    0.711110    0.636290   2.6429   79.54 -0.2703 -0.0020  0.2683  1725.1982  0.122481 -400.704244 -400.694790 -400.693846 -400.740684  32.418 -1648.145486 -1656.434252 -1665.324172 -1541.505351
56402    gdb_56403                NC(C#N)C#CC1CC1       3.66482    0.694030    0.610740   5.1947   84.45 -0.2503  0.0041  0.2544  1794.9757  0.135717 -380.826982 -380.817376 -380.816431 -380.864291  33.662 -1712.893747 -1721.975685 -1731.457973 -1600.061354
56403    gdb_56404                NC(C#N)C#CC1CN1       4.04573    0.673710    0.611510   3.2180   80.96 -0.2508 -0.0037  0.2471  1772.4838  0.124546 -396.865470 -396.856042 -396.855098 -396.901950  32.647 -1588.441142 -1596.745596 -1605.635516 -1481.465918
56404    gdb_56405                NC(C#N)C#CC1CO1       4.11267    0.667070    0.605070   2.9229   76.68 -0.2730 -0.0094  0.2636  1764.3493  0.111571 -416.743472 -416.734128 -416.733184 -416.780122  31.918 -1524.157238 -1531.625850 -1539.922774 -1424.026254
56405    gdb_56406                OC(C#C)C#CC1CC1       3.94411    0.675910    0.609570   2.0683   86.07 -0.2429  0.0116  0.2546  1813.6068  0.133448 -384.599571 -384.589865 -384.588920 -384.635289  34.845 -1731.066408 -1740.086222 -1749.568511 -1617.595838
56406    gdb_56407                OC(C#C)C#CC1CN1       3.28625    0.735940    0.646490   1.6169   81.50 -0.2431  0.0017  0.2448  1702.2922  0.122212 -400.637770 -400.628173 -400.627229 -400.673910  33.843 -1606.432453 -1614.631485 -1623.521405 -1499.604065
56407    gdb_56408                OC(C#C)C#CC1CO1       3.35442    0.725680    0.639500   1.6511   77.50 -0.2611 -0.0042  0.2569  1697.4189  0.109225 -420.515966 -420.506442 -420.505498 -420.552609  33.095 -1542.270285 -1549.626573 -1557.923497 -1442.495099
56408    gdb_56409                OC(C#N)C#CC1CC1       3.99473    0.675180    0.609530   4.6336   81.11 -0.2615 -0.0094  0.2520  1784.4969  0.123029 -400.705524 -400.696158 -400.695214 -400.741190  32.840 -1648.948697 -1657.292685 -1666.182605 -1541.822871
56409    gdb_56410                OC(C#N)C#CC1CN1       4.07320    0.674210    0.609770   3.7625   77.57 -0.2576 -0.0198  0.2378  1752.2323  0.111815 -416.742654 -416.733426 -416.732482 -416.778429  31.826 -1523.643935 -1531.185338 -1539.482262 -1422.963881
56410    gdb_56411                OC(C#N)C#CC1CO1       4.16003    0.666350    0.605790   3.5929   73.04 -0.2808 -0.0247  0.2561  1741.0891  0.098818 -436.620415 -436.611260 -436.610316 -436.656400  31.096 -1459.208801 -1465.907460 -1473.611388 -1365.398088
56411    gdb_56412                 CC(C#C)C#CCC#C       3.87180    0.631230    0.581290   0.4268   88.69 -0.2527  0.0309  0.2836  1897.8819  0.131614 -347.453295 -347.442827 -347.441883 -347.491247  36.904 -1775.952754 -1784.495034 -1793.977950 -1664.140063
56412    gdb_56413                 CC(C#C)C#CCC#N       3.94935    0.653460    0.579520   3.4184   83.48 -0.2691  0.0108  0.2799  1834.2318  0.121342 -363.560298 -363.550204 -363.549259 -363.598140  34.801 -1694.493928 -1702.381716 -1711.271009 -1588.989585
56413    gdb_56414                 CC(C#N)C#CCC#C       4.00248    0.632440    0.577670   3.6348   83.43 -0.2687  0.0118  0.2805  1867.3788  0.121340 -363.560610 -363.550504 -363.549560 -363.598208  34.823 -1694.689711 -1702.569969 -1711.459889 -1589.032256
56414    gdb_56415                 CC(C#N)C#CCC#N       4.06994    0.649270    0.575150   0.9305   78.29 -0.2924 -0.0070  0.2854  1812.0794  0.111032 -379.666552 -379.656809 -379.655865 -379.704262  32.760 -1612.565098 -1619.783962 -1628.080886 -1513.355298
56415    gdb_56416                 NC(C#N)C#CCC#C       3.83351    0.632410    0.589310   2.5874   80.18 -0.2717  0.0003  0.2720  1836.7963  0.110470 -379.600027 -379.590051 -379.589107 -379.637243  34.327 -1570.820062 -1577.892716 -1586.189640 -1471.300272
56416    gdb_56417                 NC(C#N)C#CCC#N       3.90538    0.630450    0.585530   2.9599   75.11 -0.2859 -0.0132  0.2727  1807.0132  0.100162 -395.705540 -395.695939 -395.694995 -395.742375  32.275 -1488.426248 -1494.845037 -1502.548965 -1395.044751
56417    gdb_56418                 OC(C#C)C#CCC#C       2.93567    0.705520    0.644880   1.3884   80.70 -0.2595  0.0068  0.2663  1732.7914  0.108120 -383.372097 -383.361941 -383.360997 -383.409513  35.511 -1588.667045 -1595.627375 -1603.924299 -1489.632947
56418    gdb_56419                 OC(C#C)C#CCC#N       2.98234    0.702530    0.643370   2.6487   75.89 -0.2758 -0.0066  0.2692  1703.8767  0.097855 -399.478374 -399.468604 -399.467659 -399.515683  33.392 -1506.752648 -1513.066016 -1520.769317 -1414.028781
56419    gdb_56420                 OC(C#N)C#CCC#C       4.10769    0.632350    0.578500   3.6075   76.51 -0.2775 -0.0153  0.2622  1820.7469  0.097690 -399.477180 -399.467367 -399.466423 -399.514652  33.499 -1506.003402 -1512.289787 -1519.993715 -1413.381819
56420    gdb_56421                 OC(C#N)C#CCC#N       4.15143    0.630280    0.576130   2.3695   71.46 -0.3051 -0.0289  0.2762  1790.3739  0.087369 -415.582069 -415.572629 -415.571685 -415.619093  31.449 -1423.218022 -1428.849288 -1435.960220 -1336.692689
56421    gdb_56422                 CC(C#C)C#CCC=O       3.72584    0.599730    0.545870   2.2905   84.62 -0.2504 -0.0301  0.2203  1977.6451  0.131377 -384.635297 -384.624784 -384.623840 -384.674030  35.801 -1753.484794 -1761.998209 -1771.481125 -1641.906164
56422    gdb_56423                 CC(C#N)C#CCC=O       3.82878    0.595710    0.545020   2.6533   79.53 -0.2628 -0.0392  0.2236  1951.8573  0.121089 -400.742135 -400.731985 -400.731041 -400.780240  33.757 -1671.922429 -1679.774450 -1688.664370 -1566.327097
56423    gdb_56424                 OC(C#C)C#CCC=O       3.20585    0.659870    0.564400   1.5643   76.95 -0.2565 -0.0354  0.2211  1848.7316  0.107835 -420.553903 -420.543693 -420.542749 -420.591687  34.451 -1566.076094 -1573.001911 -1581.298835 -1467.016896
56424    gdb_56425                 OC(C#N)C#CCC=O       3.34119    0.651580    0.559990   3.3459   72.25 -0.2703 -0.0459  0.2244  1833.0038  0.097392 -436.658442 -436.648564 -436.647620 -436.696639  32.470 -1483.071086 -1489.316055 -1497.019983 -1390.648423
56425    gdb_56426             CC(=O)C(=O)C(O)C#C       2.28521    1.286600    1.023660   2.3938   68.00 -0.2561 -0.0982  0.1579  1200.9422  0.107415 -457.747129 -457.737116 -457.736172 -457.783099  34.513 -1550.651295 -1557.700104 -1565.997028 -1450.197772
56426    gdb_56427             CC(C#C)C(=O)C(C)=O       2.98922    1.060160    0.901000   0.6992   75.45 -0.2423 -0.0892  0.1531  1329.5786  0.130876 -421.824538 -421.814100 -421.813156 -421.860984  36.106 -1735.559372 -1744.119222 -1753.602138 -1622.289605
56427    gdb_56428             CC(C#C)C(=O)C(N)=N       2.97736    1.078680    0.924910   2.5612   77.01 -0.2490 -0.0588  0.1902  1299.2789  0.133377 -417.999193 -417.989163 -417.988218 -418.034524  36.279 -1684.281847 -1693.097093 -1702.579382 -1569.952217
56428    gdb_56429             CC(C#C)C(=O)C(N)=O       3.04182    1.086180    0.910480   1.5341   71.86 -0.2439 -0.0702  0.1737  1282.5517  0.121226 -437.900991 -437.891084 -437.890140 -437.936257  35.300 -1634.930146 -1642.934024 -1651.823944 -1527.297293
56429    gdb_56430             CC(C#N)C(=O)C(N)=N       2.98204    1.085730    0.928740   5.9707   71.88 -0.2675 -0.0755  0.1920  1270.0277  0.123059 -434.107077 -434.097381 -434.096437 -434.142222  34.257 -1603.375856 -1611.511510 -1620.401430 -1495.306884
56430    gdb_56431             NC(=N)C(=O)C(O)C#C       2.35128    1.273000    1.033840   3.9601   69.54 -0.2580 -0.0709  0.1871  1186.0262  0.110040 -453.921291 -453.911721 -453.910777 -453.955964  34.703 -1499.064408 -1506.390575 -1514.687499 -1397.436815
56431    gdb_56432             NC(=N)C(=O)C(O)C#N       2.40872    1.335430    0.965560   3.7884   64.58 -0.2664 -0.0994  0.1669  1173.1971  0.099462 -470.022521 -470.013279 -470.012334 -470.057185  32.801 -1413.982972 -1420.625783 -1428.329083 -1318.727106
56432    gdb_56433             NC(=O)C(=O)C(O)C#C       2.34353    1.305470    1.028600   3.2678   64.63 -0.2560 -0.0829  0.1730  1163.3806  0.097701 -473.822283 -473.812738 -473.811794 -473.857151  33.835 -1449.206935 -1455.660238 -1463.364166 -1354.439271
56433    gdb_56434              CC(C#C)C(=O)C1CC1       3.45829    0.978180    0.859460   2.8661   83.09 -0.2436 -0.0168  0.2269  1398.6590  0.156510 -385.864231 -385.854388 -385.853444 -385.899823  35.647 -1896.800320 -1907.511271 -1918.180179 -1769.879722
56434    gdb_56435              CC(C#C)C(=O)C1CN1       3.33832    0.984700    0.882140   2.1789   79.62 -0.2549 -0.0310  0.2239  1363.7428  0.145600 -401.903790 -401.894185 -401.893241 -401.939044  34.469 -1773.019777 -1782.990895 -1793.066807 -1652.264455
56435    gdb_56436              CC(C#C)C(=O)C1CO1       2.19404    1.359660    1.067250   1.9264   74.92 -0.2475 -0.0359  0.2117  1196.8541  0.132253 -421.780179 -421.770588 -421.769644 -421.815270  34.083 -1707.723700 -1716.815051 -1726.297967 -1593.603659
56436    gdb_56437              CC(C#C)C(=O)N1CC1       2.27763    1.481360    0.951560   2.7342   79.13 -0.2430  0.0028  0.2458  1235.6625  0.144983 -401.912032 -401.902373 -401.901429 -401.947665  34.615 -1778.191706 -1788.128939 -1798.204851 -1657.674210
56437    gdb_56438              CC(C#N)C(=O)C1CC1       3.47213    0.979680    0.862000   5.9979   77.93 -0.2648 -0.0344  0.2304  1370.9799  0.146234 -401.971788 -401.962301 -401.961357 -402.007206  33.585 -1815.689134 -1825.734298 -1835.810210 -1695.036723
56438    gdb_56439              CC(C#N)C(=O)C1CN1       3.35805    0.986000    0.884510   4.1859   74.63 -0.2731 -0.0489  0.2242  1336.6488  0.135275 -418.010481 -418.001223 -418.000278 -418.045579  32.434 -1691.365168 -1700.664852 -1710.147140 -1576.889329
56439    gdb_56440              CC(C#N)C(=O)C1CO1       2.19880    1.394810    1.066540   4.7157   69.80 -0.2733 -0.0554  0.2178  1168.6915  0.121950 -437.886597 -437.877371 -437.876427 -437.921563  32.002 -1625.897782 -1634.328993 -1643.218913 -1518.076675
56440    gdb_56441              CC(C#N)C(=O)N1CC1       2.27597    1.525150    0.964030   2.0973   74.35 -0.2654 -0.0142  0.2512  1200.1239  0.134792 -418.020251 -418.010961 -418.010017 -418.055621  32.533 -1697.495931 -1706.775534 -1716.258450 -1583.190774
56441    gdb_56442              NC(C#C)C(=O)N1CC1       2.38421    1.357610    1.016090   2.8673   75.71 -0.2421 -0.0057  0.2365  1200.7683  0.134392 -417.954671 -417.945126 -417.944182 -417.989506  34.084 -1656.343891 -1665.463479 -1674.946395 -1541.703017
56442    gdb_56443              NC(C#N)C(=O)N1CC1       2.41628    1.380680    1.018030   2.5125   70.86 -0.2663 -0.0254  0.2409  1172.8923  0.124206 -434.062116 -434.053034 -434.052090 -434.096573  31.947 -1575.162424 -1583.683369 -1592.573289 -1466.661725
56443    gdb_56444              OC(C#C)C(=N)N1CC1       2.43596    1.297500    0.982620   4.3258   76.32 -0.2548  0.0013  0.2561  1226.6853  0.134021 -417.935190 -417.925982 -417.925038 -417.969984  33.660 -1644.119388 -1653.450447 -1662.933363 -1529.452786
56444    gdb_56445              OC(C#C)C(=O)C1CC1       2.62380    1.183980    0.913240   3.3942   75.65 -0.2584 -0.0340  0.2243  1285.5999  0.133336 -421.791852 -421.782607 -421.781663 -421.826644  33.767 -1715.048613 -1724.357081 -1733.839997 -1600.740946
56445    gdb_56446              OC(C#C)C(=O)C1CN1       2.59963    1.236750    0.923870   2.0994   71.92 -0.2674 -0.0480  0.2194  1240.8809  0.122191 -437.829719 -437.820635 -437.819691 -437.864281  32.753 -1590.206325 -1598.726642 -1607.616562 -1482.131705
56446    gdb_56447              OC(C#C)C(=O)C1CO1       2.62282    1.213880    0.916940   3.1038   68.05 -0.2662 -0.0554  0.2109  1234.8907  0.108969 -457.702780 -457.693703 -457.692759 -457.737577  32.186 -1522.821898 -1530.458055 -1538.754979 -1421.632307
56447    gdb_56448              OC(C#C)C(=O)N1CC1       2.37378    1.406130    1.004080   4.0124   71.93 -0.2619 -0.0132  0.2487  1177.3711  0.121981 -437.836373 -437.827257 -437.826313 -437.870845  32.802 -1594.381770 -1602.882007 -1611.771927 -1486.250674
56448    gdb_56449              OC(C#N)C(=N)N1CC1       2.46143    1.302050    0.985260   6.1717   71.52 -0.2711 -0.0169  0.2541  1201.9020  0.123699 -434.042066 -434.033225 -434.032281 -434.076576  31.606 -1562.580869 -1571.253043 -1580.142963 -1454.113428
56449    gdb_56450              OC(C#N)C(=O)C1CC1       2.65117    1.188200    0.914980   4.3295   70.85 -0.2896 -0.0532  0.2364  1260.4323  0.122893 -437.897308 -437.888407 -437.887463 -437.931927  31.773 -1632.619031 -1641.254182 -1650.144102 -1524.580179
56450    gdb_56451              OC(C#N)C(=O)C1CN1       2.63195    1.238890    0.927450   2.5667   67.29 -0.2828 -0.0671  0.2157  1215.7398  0.111721 -453.934155 -453.925413 -453.924469 -453.968526  30.787 -1507.136683 -1514.982429 -1523.279353 -1405.319583
56451    gdb_56452              OC(C#N)C(=O)C1CO1       2.64541    1.222630    0.920490   2.0986   63.27 -0.2945 -0.0746  0.2200  1208.0872  0.098485 -473.806874 -473.798137 -473.797193 -473.841499  30.220 -1439.537649 -1446.497979 -1454.201907 -1344.617500
56452    gdb_56453              OC(C#N)C(=O)N1CC1       2.38486    1.445880    1.000740   4.0513   67.11 -0.2857 -0.0321  0.2536  1149.9251  0.111624 -453.942492 -453.933755 -453.932811 -453.976724  30.730 -1512.368226 -1520.217109 -1528.514033 -1410.463902
56453    gdb_56454               CC(C#C)C(=O)CC#C       2.01207    1.240110    0.999140   1.8917   79.84 -0.2452 -0.0297  0.2155  1279.4941  0.131071 -384.639784 -384.629528 -384.628584 -384.676365  36.466 -1756.300427 -1764.975112 -1774.458028 -1643.371397
56454    gdb_56455               CC(C#C)C(=O)CC#N       2.73083    1.015780    0.834390   5.5228   75.61 -0.2681 -0.0435  0.2246  1368.6024  0.120603 -400.744606 -400.734708 -400.733763 -400.780687  34.432 -1673.473004 -1681.483157 -1690.372449 -1566.607594
56455    gdb_56456               CC(C#N)C(=O)CC#C       1.97818    1.330820    1.007450   2.6174   74.54 -0.2665 -0.0474  0.2191  1234.7630  0.120710 -400.746360 -400.736466 -400.735522 -400.782556  34.385 -1674.573655 -1682.586317 -1691.476237 -1567.780408
56456    gdb_56457               OC(C#C)C(=O)CC#C       2.02175    1.293530    1.010650   2.5889   72.28 -0.2608 -0.0450  0.2158  1219.2901  0.107786 -420.562193 -420.552448 -420.551504 -420.598170  34.690 -1571.278143 -1578.495752 -1586.792676 -1471.085036
56457    gdb_56458               OC(C#C)C(=O)CC#N       2.98320    1.004140    0.796770   4.0466   68.47 -0.2829 -0.0610  0.2220  1349.5982  0.097103 -436.666759 -436.657289 -436.656345 -436.702580  32.766 -1488.290078 -1494.791071 -1502.494999 -1394.376454
56458    gdb_56459               OC(C#N)C(=O)CC#C       2.01024    1.365040    1.023900   3.4245   67.27 -0.2845 -0.0645  0.2200  1176.8776  0.097321 -436.666838 -436.657472 -436.656528 -436.702195  32.674 -1488.339651 -1494.905906 -1502.609834 -1394.134863
56459    gdb_56460               CC(C#C)C(=N)NC=O       2.76159    1.112960    0.817880   4.1473   77.06 -0.2532 -0.0253  0.2279  1360.1244  0.134264 -418.008850 -417.999221 -417.998276 -418.044095  34.455 -1690.341701 -1699.408579 -1708.890867 -1575.958106
56460    gdb_56461               CC(C#C)C(=O)CC=O       2.30155    1.020030    0.943660   2.1982   75.95 -0.2512 -0.0448  0.2063  1339.4331  0.131154 -421.817311 -421.807084 -421.806140 -421.854310  35.197 -1731.024365 -1739.716619 -1749.199535 -1618.101610
56461    gdb_56462               CC(C#C)C(=O)NC=N       2.37856    1.141520    0.806250   1.4214   79.32 -0.2572 -0.0219  0.2353  1395.7763  0.134349 -418.015850 -418.006132 -418.005188 -418.051375  34.628 -1694.734264 -1703.745293 -1713.228209 -1580.526371
56462    gdb_56463               CC(C#C)C(=O)NC=O       2.73432    1.111630    0.818640   5.2231   73.76 -0.2516 -0.0360  0.2157  1348.3815  0.121368 -437.903016 -437.893314 -437.892370 -437.938986  33.830 -1636.200852 -1644.333369 -1653.223289 -1529.009765
56463    gdb_56464               CC(C#C)C(=O)OC=N       2.71912    1.043420    0.831620   0.8597   74.11 -0.2688 -0.0309  0.2380  1384.3964  0.120951 -437.882616 -437.872795 -437.871851 -437.918571  33.915 -1623.399668 -1631.457512 -1640.347432 -1516.199168
56464    gdb_56465               CC(C#N)C(=N)NC=O       2.80151    1.117650    0.822960   1.7745   71.82 -0.2689 -0.0394  0.2295  1330.7532  0.123833 -434.115019 -434.105694 -434.104750 -434.150253  32.508 -1608.359533 -1616.727993 -1625.617913 -1500.346409
56465    gdb_56466               CC(C#N)C(=O)CC=O       3.45006    0.943650    0.809870   3.8558   71.02 -0.2728 -0.0657  0.2071  1366.6153  0.120904 -437.921007 -437.911185 -437.910241 -437.957396  33.114 -1647.490367 -1655.547582 -1664.437502 -1540.562205
56466    gdb_56467               CC(C#N)C(=O)NC=N       2.43956    1.135320    0.806630   2.4192   74.39 -0.2753 -0.0361  0.2392  1372.6304  0.123892 -434.120980 -434.111566 -434.110622 -434.156388  32.691 -1612.100114 -1620.412726 -1629.302646 -1504.196176
56467    gdb_56468               CC(C#N)C(=O)NC=O       2.77488    1.116810    0.823960   2.2715   68.66 -0.2685 -0.0507  0.2177  1318.7241  0.110964 -454.008257 -453.998870 -453.997926 -454.043924  31.899 -1553.636355 -1561.077357 -1569.374281 -1452.632507
56468    gdb_56469               CC(C#N)C(=O)OC=N       2.72243    1.064240    0.827330   3.6806   69.13 -0.2931 -0.0467  0.2463  1357.3161  0.110556 -453.987935 -453.978462 -453.977518 -454.023728  31.896 -1540.884118 -1548.271153 -1556.568077 -1439.959335
56469    gdb_56470               NC(C#C)C(=N)NC=O       2.80997    1.107130    0.821180   3.7455   73.25 -0.2517 -0.0302  0.2215  1333.1531  0.123493 -434.051106 -434.041599 -434.040655 -434.085964  33.912 -1568.253550 -1576.507803 -1585.397723 -1460.004483
56470    gdb_56471               NC(C#C)C(=O)NC=N       2.79768    1.104250    0.812940   4.5450   75.08 -0.2406 -0.0228  0.2177  1353.5286  0.123083 -434.045032 -434.035300 -434.034356 -434.080361  34.328 -1564.442060 -1572.555124 -1581.445044 -1456.488550
56471    gdb_56472               NC(C#C)C(=O)NC=O       2.81878    1.099040    0.812710   4.5671   69.99 -0.2492 -0.0405  0.2087  1329.8436  0.110553 -453.944216 -453.934643 -453.933699 -453.979460  33.339 -1513.450052 -1520.774337 -1529.071261 -1412.180767
56472    gdb_56473               NC(C#C)C(=O)OC=N       2.72929    1.053110    0.834130   1.4006   70.45 -0.2601 -0.0338  0.2263  1353.6861  0.110002 -453.923569 -453.913793 -453.912849 -453.959498  33.480 -1500.493873 -1507.690774 -1515.987698 -1399.654432
56473    gdb_56474               NC(C#N)C(=N)NC=O       2.84643    1.112300    0.825790   1.5610   68.12 -0.2717 -0.0442  0.2275  1304.5448  0.112943 -450.156041 -450.146793 -450.145849 -450.190909  32.053 -1485.497036 -1493.024634 -1501.321558 -1383.631617
56474    gdb_56475               NC(C#N)C(=O)NC=N       2.55908    1.108200    0.791960   2.7782   70.67 -0.2715 -0.0410  0.2306  1361.9709  0.112919 -450.160686 -450.151347 -450.150403 -450.195773  32.276 -1488.411815 -1495.882310 -1504.179234 -1386.683821
56475    gdb_56476               NC(C#N)C(=O)NC=O       2.85238    1.105130    0.817400   1.5276   65.03 -0.2679 -0.0556  0.2124  1300.8673  0.100034 -470.048132 -470.038837 -470.037893 -470.083318  31.472 -1430.054105 -1436.663658 -1444.367586 -1335.125799
56476    gdb_56477               NC(C#N)C(=O)OC=N       2.83446    1.026270    0.838180   2.5701   65.82 -0.2820 -0.0513  0.2307  1336.1146  0.099804 -470.028501 -470.019199 -470.018255 -470.063813  31.392 -1417.735476 -1424.340636 -1432.044564 -1322.886236
56477    gdb_56478               OC(C#C)C(=N)NC=O       3.63165    0.970010    0.796180   3.8320   69.97 -0.2536 -0.0278  0.2259  1357.6858  0.110840 -453.928024 -453.918749 -453.917805 -453.963056  32.969 -1503.289426 -1510.800709 -1519.097633 -1401.887109
56478    gdb_56479               OC(C#C)C(=O)CC=O       2.32811    1.217940    0.879210   1.3814   68.38 -0.2647 -0.0582  0.2065  1268.1292  0.107719 -457.740942 -457.731237 -457.730293 -457.777113  33.480 -1546.768897 -1554.010978 -1562.307902 -1446.441503
56479    gdb_56480               OC(C#C)C(=O)NC=N       2.85445    1.100970    0.822990   5.0727   71.40 -0.2573 -0.0321  0.2251  1326.5993  0.110493 -453.925769 -453.916423 -453.915479 -453.960704  33.077 -1501.874393 -1509.341123 -1517.638047 -1400.411208
56480    gdb_56481               OC(C#C)C(=O)NC=O       2.87381    1.096390    0.823260   4.7171   66.43 -0.2672 -0.0503  0.2169  1302.5735  0.097939 -473.824272 -473.815069 -473.814125 -473.859150  32.133 -1450.455051 -1457.122961 -1464.826889 -1355.693661
56481    gdb_56482               OC(C#C)C(=O)OC=N       2.77649    1.045960    0.838100   1.8267   66.83 -0.2781 -0.0420  0.2361  1332.2649  0.097499 -473.803064 -473.793635 -473.792691 -473.838333  32.430 -1437.146840 -1443.672933 -1451.376861 -1342.630807
56482    gdb_56483               OC(C#N)C(=N)NC=O       3.72258    0.968580    0.791310   5.3906   64.99 -0.2721 -0.0446  0.2274  1334.1834  0.100397 -470.031410 -470.022486 -470.021542 -470.066009  31.044 -1419.560900 -1426.403258 -1434.107186 -1324.264246
56483    gdb_56484               OC(C#N)C(=O)NC=N       2.89795    1.100820    0.830100   4.1170   66.34 -0.2779 -0.0482  0.2297  1297.7546  0.099959 -470.030065 -470.021024 -470.020080 -470.064929  31.171 -1418.716900 -1425.485840 -1433.189768 -1323.586536
56484    gdb_56485               OC(C#N)C(=O)NC=O       2.91789    1.095510    0.830030   3.0477   61.49 -0.2879 -0.0668  0.2211  1274.5202  0.087372 -489.927469 -489.918564 -489.917620 -489.962279  30.261 -1366.607925 -1372.573654 -1379.684586 -1278.181240
56485    gdb_56486               OC(C#N)C(=O)OC=N       2.79794    1.055530    0.836040   4.0206   62.04 -0.3061 -0.0600  0.2462  1307.4633  0.086982 -489.906413 -489.897337 -489.896393 -489.941484  30.473 -1353.395096 -1359.253520 -1366.364452 -1265.132190
56486    gdb_56487               CC(C#C)C(C#C)C#C       2.10338    1.406470    0.875690   0.5013   85.82 -0.2575  0.0242  0.2817  1294.4640  0.130874 -347.446788 -347.436556 -347.435612 -347.481796  37.628 -1771.869553 -1780.559925 -1790.042841 -1658.209475
56487    gdb_56488               CC(C#C)C(C#C)C#N       2.13790    1.409340    0.881970   3.9375   80.88 -0.2764  0.0043  0.2807  1266.9584  0.120649 -363.553088 -363.543231 -363.542287 -363.587930  35.461 -1689.969588 -1698.006096 -1706.896016 -1582.582718
56488    gdb_56489               CC(C#C)C(C#N)C#N       2.12426    1.425680    0.886360   4.3696   75.69 -0.2931 -0.0179  0.2752  1240.2315  0.110202 -379.655910 -379.646380 -379.645436 -379.690609  33.489 -1605.887147 -1613.239670 -1621.536594 -1504.787917
56489    gdb_56490               CC(C#N)C(C#C)C#C       2.10898    1.418240    0.880410   3.6688   80.56 -0.2778  0.0091  0.2870  1266.5386  0.120631 -363.554124 -363.544242 -363.543298 -363.588998  35.502 -1690.619688 -1698.640508 -1707.530428 -1583.252898
56490    gdb_56491               CC(C#N)C(C#C)C#N       2.13838    1.413980    0.883960   6.0411   75.61 -0.3054 -0.0119  0.2935  1243.1680  0.110280 -379.657563 -379.648032 -379.647087 -379.692281  33.453 -1606.924420 -1614.276315 -1622.572612 -1505.837112
56491    gdb_56492               NC(C#C)C(C#C)C#N       2.17688    1.408520    0.886450   4.0500   77.52 -0.2621  0.0083  0.2704  1243.1827  0.109661 -379.594091 -379.584243 -379.583299 -379.629025  35.113 -1567.095168 -1574.248144 -1582.545068 -1466.143403
56492    gdb_56493               NC(C#N)C(C#C)C#C       2.29198    1.273450    1.009740   4.2269   76.63 -0.2668  0.0023  0.2691  1195.6148  0.109912 -379.596586 -379.586918 -379.585974 -379.631169  34.827 -1568.660803 -1575.926730 -1584.223654 -1467.488782
56493    gdb_56494               NC(C#N)C(C#C)C#N       2.18364    1.410680    0.888540   5.3832   72.37 -0.2876 -0.0085  0.2791  1219.4991  0.099261 -395.697967 -395.688474 -395.687530 -395.732704  33.134 -1483.674122 -1490.160683 -1497.864611 -1388.976111
56494    gdb_56495               OC(C#C)C(C#C)C#C       2.32960    1.249950    1.010620   1.3797   78.29 -0.2641  0.0149  0.2789  1208.5836  0.107484 -383.369246 -383.359358 -383.358414 -383.403977  36.048 -1586.878017 -1594.006519 -1602.303443 -1486.159058
56495    gdb_56496               OC(C#C)C(C#C)C#N       2.17526    1.417350    0.890260   3.4052   74.04 -0.2805  0.0005  0.2811  1222.5905  0.096906 -399.473073 -399.463405 -399.462461 -399.507872  34.261 -1503.426223 -1509.803597 -1517.507525 -1409.127308
56496    gdb_56497               OC(C#N)C(C#C)C#C       2.33721    1.256160    1.016510   3.1926   73.20 -0.2847 -0.0030  0.2817  1181.5087  0.097170 -399.474276 -399.464772 -399.463828 -399.508818  33.914 -1504.181116 -1510.661402 -1518.365330 -1409.720931
56497    gdb_56498               OC(C#N)C(C#C)C#N       2.17828    1.421160    0.893150   4.8298   68.90 -0.3026 -0.0206  0.2820  1198.7441  0.086473 -415.574551 -415.565237 -415.564293 -415.609168  32.274 -1418.500410 -1424.210742 -1431.321674 -1330.464662
56498    gdb_56499              CC(C#C)C(C)(C)C#C       2.51878    1.220080    1.032320   0.0781   90.37 -0.2549  0.0393  0.2942  1269.2921  0.177756 -349.896885 -349.885974 -349.885030 -349.931857  41.236 -2053.624231 -2065.442736 -2077.297636 -1913.199640
56499    gdb_56500              CC(C#C)C(C)(C)C#N       2.51703    1.232800    1.039650   3.5293   84.76 -0.2773  0.0226  0.2999  1240.6819  0.167506 -366.005740 -365.995154 -365.994210 -366.040608  39.144 -1973.327552 -1984.460817 -1995.722721 -1839.215074
56500    gdb_56501              CC(C#C)C(C)(N)C#N       2.56998    1.233010    1.041240   2.4647   81.59 -0.2659  0.0237  0.2896  1221.7777  0.156530 -382.049176 -382.038706 -382.037762 -382.083949  38.734 -1851.979862 -1862.296737 -1872.965645 -1724.185144
56501    gdb_56502              CC(C#C)C(C)(O)C#C       2.60795    1.235390    1.039200   1.4717   83.33 -0.2553  0.0306  0.2859  1227.6390  0.153851 -385.822444 -385.811710 -385.810766 -385.857396  40.103 -1870.578601 -1880.730442 -1891.399350 -1743.256398
56502    gdb_56503              CC(C#C)C(C)(O)C#N       2.60481    1.247980    1.044580   2.8742   77.93 -0.2765  0.0131  0.2896  1200.4388  0.143494 -401.929131 -401.918752 -401.917808 -401.963951  38.028 -1788.921482 -1798.406909 -1808.482821 -1667.893822
56503    gdb_56504              CC(C#N)C(C)(C)C#C       2.51264    1.232930    1.040840   3.4554   84.85 -0.2765  0.0216  0.2981  1240.0270  0.167516 -366.005604 -365.995039 -365.994094 -366.040464  39.125 -1973.242211 -1984.388653 -1995.649930 -1839.124713
56504    gdb_56505              CC(C#N)C(C)(C)C#N       2.51025    1.245960    1.048010   0.4671   79.37 -0.3248  0.0038  0.3286  1211.9023  0.157192 -382.112681 -382.102429 -382.101485 -382.147440  37.099 -1891.829821 -1902.283493 -1912.952401 -1764.026318
56505    gdb_56506              CC(C#N)C(C)(N)C#C       2.56556    1.236030    1.044640   4.6450   81.61 -0.2578  0.0237  0.2814  1219.1740  0.156660 -382.049811 -382.039364 -382.038419 -382.084552  38.657 -1852.378330 -1862.709638 -1873.377919 -1724.563532
56506    gdb_56507              CC(C#N)C(C)(N)C#N       2.56753    1.246650    1.049820   1.3809   76.28 -0.2833  0.0059  0.2892  1192.3168  0.146250 -398.156552 -398.146434 -398.145490 -398.191153  36.672 -1770.755097 -1780.403675 -1790.479587 -1649.229821
56507    gdb_56508              CC(C#N)C(C)(O)C#C       2.60786    1.247710    1.046880   4.7727   77.94 -0.2823  0.0148  0.2970  1198.7711  0.143571 -401.930914 -401.920519 -401.919575 -401.965746  38.011 -1790.040331 -1799.515717 -1809.591629 -1669.020200
56508    gdb_56509              CC(C#N)C(C)(O)C#N       2.60236    1.259820    1.052310   1.3115   72.68 -0.3155 -0.0040  0.3116  1172.2577  0.133152 -418.035524 -418.025481 -418.024537 -418.070204  35.996 -1707.079876 -1715.886965 -1725.369881 -1592.341738
56509    gdb_56510              CC(C)(C#C)C(N)C#N       2.56575    1.224860    1.049530   2.2751   81.59 -0.2641  0.0202  0.2843  1218.6647  0.156591 -382.046494 -382.035990 -382.035046 -382.081306  38.749 -1850.296883 -1860.592423 -1871.261331 -1722.526638
56510    gdb_56511              CC(C)(C#C)C(O)C#C       2.59991    1.226570    1.048450   1.7397   83.24 -0.2556  0.0249  0.2804  1223.3711  0.154013 -385.818787 -385.808025 -385.807081 -385.853710  40.069 -1868.283801 -1878.418071 -1889.086979 -1740.943399
56511    gdb_56512              CC(C)(C#C)C(O)C#N       2.59515    1.237430    1.055770   2.8468   77.87 -0.2754  0.0059  0.2812  1195.4210  0.143701 -401.924803 -401.914426 -401.913481 -401.959556  37.978 -1786.205624 -1795.692305 -1805.767589 -1665.135920
56512    gdb_56513              CC(C)(C#N)C(N)C#C       2.53945    1.252840    1.051820   3.5070   81.22 -0.2543  0.0171  0.2715  1210.0997  0.156597 -382.048552 -382.038105 -382.037161 -382.083256  38.681 -1851.588296 -1861.919604 -1872.588512 -1723.750280
56513    gdb_56514              CC(C)(C#N)C(N)C#N       2.56876    1.236510    1.056570   1.3639   76.22 -0.2839  0.0034  0.2874  1190.5332  0.146298 -398.154118 -398.143946 -398.143001 -398.188773  36.719 -1769.227740 -1778.842433 -1788.917717 -1647.736350
56514    gdb_56515              CC(C)(C#N)C(O)C#C       2.60897    1.235640    1.054670   5.1286   77.74 -0.2829  0.0090  0.2919  1195.9655  0.143759 -401.927245 -401.916820 -401.915876 -401.962036  37.972 -1787.738000 -1797.194561 -1807.270473 -1666.692142
56515    gdb_56516              CC(C)(C#N)C(O)C#N       2.60203    1.246320    1.061820   2.0860   72.52 -0.3157 -0.0112  0.3045  1168.6422  0.133386 -418.031195 -418.021150 -418.020206 -418.065806  35.938 -1704.363390 -1713.169223 -1722.652140 -1589.581953
56516    gdb_56517              CC(N)(C#C)C(N)C#N       2.63230    1.227880    1.052480   3.4744   78.48 -0.2523  0.0222  0.2746  1196.7756  0.145618 -398.090696 -398.080249 -398.079305 -398.125500  38.366 -1729.429864 -1738.871992 -1748.947904 -1608.031973
56517    gdb_56518              CC(N)(C#C)C(O)C#N       2.66293    1.241120    1.058060   3.9589   74.81 -0.2594  0.0105  0.2699  1173.6715  0.132677 -417.968867 -417.958528 -417.957584 -418.003631  37.627 -1665.252009 -1673.873355 -1683.356271 -1550.566581
56518    gdb_56519              CC(N)(C#N)C(N)C#C       2.58770    1.241100    1.060970   5.3464   78.17 -0.2512  0.0155  0.2667  1191.0771  0.145696 -398.091094 -398.080711 -398.079767 -398.125723  38.301 -1729.679613 -1739.161901 -1749.237813 -1608.171908
56519    gdb_56520              CC(N)(C#N)C(N)C#N       2.59841    1.265730    1.060830   2.2977   72.84 -0.2722 -0.0022  0.2700  1161.5721  0.135015 -414.197930 -414.187850 -414.186906 -414.232490  36.458 -1648.115993 -1656.899236 -1666.382152 -1532.942364
56520    gdb_56521              CC(N)(C#N)C(O)C#C       2.63011    1.248510    1.064420   5.3629   74.40 -0.2577  0.0038  0.2615  1169.6975  0.132773 -417.970141 -417.959862 -417.958918 -418.004760  37.544 -1666.051455 -1674.710452 -1684.193368 -1551.275039
56521    gdb_56522              CC(N)(C#N)C(O)C#N       2.67397    1.248340    1.063450   1.8647   69.51 -0.2865 -0.0081  0.2784  1147.3931  0.122311 -434.074931 -434.064947 -434.064003 -434.109500  35.622 -1583.203952 -1591.158884 -1600.048804 -1474.773534
56522    gdb_56523              CC(O)(C#C)C(N)C#N       1.93958    1.636590    1.119190   3.8630   74.34 -0.2593  0.0124  0.2717  1132.3820  0.132997 -417.973835 -417.963739 -417.962794 -418.008326  37.255 -1668.369473 -1677.143304 -1686.625593 -1553.512736
56523    gdb_56524              CC(O)(C#C)C(O)C#C       2.67064    1.237600    1.058800   0.2736   76.39 -0.2548  0.0194  0.2743  1181.7273  0.130019 -421.743622 -421.732977 -421.732033 -421.778598  39.019 -1684.783854 -1693.213810 -1702.696726 -1570.591649
56524    gdb_56525              CC(O)(C#C)C(O)C#N       2.66933    1.245980    1.066190   3.6891   71.13 -0.2780  0.0009  0.2789  1154.8545  0.119783 -437.849246 -437.839030 -437.838086 -437.883972  36.875 -1602.459693 -1610.269670 -1619.159590 -1494.487985
56525    gdb_56526              CC(O)(C#N)C(N)C#C       1.97089    1.607950    1.116580   3.6849   74.24 -0.2628  0.0145  0.2773  1135.0077  0.133069 -417.975003 -417.964885 -417.963940 -418.009515  37.159 -1669.102404 -1677.862430 -1687.344718 -1554.258844
56526    gdb_56527              CC(O)(C#N)C(N)C#N       1.97383    1.618620    1.128290   5.2864   69.43 -0.2808 -0.0057  0.2751  1109.3359  0.122401 -434.077239 -434.067439 -434.066495 -434.111619  35.370 -1584.652243 -1592.722636 -1601.612556 -1476.103226
56527    gdb_56528              CC(O)(C#N)C(O)C#C       2.68363    1.245610    1.063580   4.1452   71.03 -0.2787  0.0005  0.2792  1155.2846  0.119704 -437.849690 -437.839429 -437.838485 -437.884463  36.916 -1602.738307 -1610.520046 -1619.409966 -1494.796091
56528    gdb_56529              CC(O)(C#N)C(O)C#N       2.68057    1.254200    1.070350   0.7178   65.93 -0.3070 -0.0194  0.2875  1128.9980  0.109407 -453.952941 -453.943101 -453.942157 -453.987452  34.834 -1518.925068 -1526.081808 -1534.378732 -1417.195819
56529    gdb_56530              CC(C#C)C(C)(C)C=O       2.27229    1.279050    1.082710   2.1470   84.32 -0.2510 -0.0251  0.2259  1242.0824  0.177783 -387.076030 -387.065184 -387.064240 -387.111273  39.983 -2029.363478 -2041.222144 -2053.077044 -1888.852918
56530    gdb_56531              CC(C#C)C(C)(O)C=O       2.42208    1.282700    1.096860   2.3151   77.45 -0.2557 -0.0332  0.2225  1192.6767  0.153863 -423.005733 -422.995052 -422.994108 -423.041193  38.823 -1848.918245 -1859.102717 -1869.771625 -1721.658793
56531    gdb_56532              CC(C#N)C(C)(C)C=O       2.26156    1.295530    1.094110   2.9953   79.08 -0.2676 -0.0388  0.2289  1212.2376  0.167551 -403.185030 -403.174536 -403.173592 -403.220135  37.890 -1949.157788 -1960.348156 -1971.610060 -1814.938006
56532    gdb_56533              CC(C#N)C(C)(O)C=O       2.37803    1.301100    1.111230   1.7505   72.17 -0.2725 -0.0473  0.2251  1164.7066  0.143524 -439.113435 -439.103089 -439.102145 -439.148621  36.847 -1767.898048 -1777.403555 -1787.479467 -1646.844032
56533    gdb_56534              CC(C)(C=O)C(O)C#C       2.62142    1.168340    1.025270   3.3832   77.35 -0.2456 -0.0245  0.2211  1236.6430  0.154034 -422.998355 -422.987555 -422.986611 -423.034077  38.876 -1844.288484 -1854.398282 -1865.067190 -1717.193439
56534    gdb_56535              CC(C)(C=O)C(O)C#N       2.62269    1.175550    1.030030   1.9147   72.16 -0.2623 -0.0410  0.2213  1209.8770  0.143700 -439.103264 -439.092854 -439.091909 -439.138785  36.815 -1761.515654 -1770.981000 -1781.056285 -1640.671854
56535    gdb_56536              CC(O)(C=O)C(O)C#C       2.66874    1.243050    1.057260   3.6696   70.68 -0.2550 -0.0339  0.2211  1167.4250  0.130169 -458.925455 -458.914980 -458.914035 -458.960772  37.625 -1662.209845 -1670.745850 -1680.228139 -1547.975597
56536    gdb_56537              CC(O)(C=O)C(O)C#N       2.05692    1.441620    1.347100   3.2783   65.22 -0.2713 -0.0585  0.2128  1061.9382  0.121069 -475.036644 -475.027101 -475.026157 -475.070786  34.400 -1583.377772 -1591.609435 -1600.499355 -1474.783574
56537    gdb_56538              CC(=O)C(O)C(O)C#C       2.81966    1.140900    0.873900   2.7058   71.80 -0.2570 -0.0320  0.2251  1298.2617  0.131208 -458.937005 -458.926717 -458.925773 -458.972732  36.657 -1669.457574 -1678.110923 -1687.593839 -1555.480604
56538    gdb_56539              CC(=O)C(O)C(O)C#N       2.82569    1.145970    0.873930   4.3332   66.51 -0.2817 -0.0485  0.2333  1272.3230  0.120875 -475.041652 -475.031770 -475.030825 -475.077095  34.577 -1586.520337 -1594.539275 -1603.428567 -1478.742529
56539    gdb_56540              CC(C#C)C(C)C(C)=O       1.89573    1.416990    0.975000   2.4516   84.38 -0.2410 -0.0116  0.2294  1317.9319  0.178012 -387.086319 -387.075235 -387.074291 -387.122857  39.766 -2035.819919 -2047.529237 -2059.384137 -1896.121982
56540    gdb_56541              CC(C#C)C(C)C(N)=O       1.93058    1.459690    0.969740   2.9588   80.84 -0.2435  0.0248  0.2682  1282.5577  0.168271 -403.158450 -403.147771 -403.146827 -403.194736  38.957 -1932.478599 -1943.552878 -1954.814782 -1798.999905
56541    gdb_56542      CC(C#C)C([NH3+])C([O-])=O       2.89850    1.059400    0.927800   4.3288   73.33 -0.2572  0.0082  0.2654  1295.5244  0.146111 -439.088321 -439.078519 -439.077575 -439.123186  35.919 -1752.138787 -1761.985659 -1772.061571 -1630.883341
56542    gdb_56543              CC(C#C)C(O)C(C)=O       2.80612    1.029900    0.961690   2.7762   78.14 -0.2568 -0.0341  0.2227  1323.3433  0.154743 -423.014522 -423.003978 -423.003034 -423.050277  37.923 -1854.433422 -1864.703862 -1875.372770 -1727.359085
56543    gdb_56544              CC(C#C)C(O)C(N)=O       2.89781    1.025750    0.981810   3.9186   74.31 -0.2533  0.0076  0.2609  1287.7365  0.144627 -439.086957 -439.076641 -439.075697 -439.122406  37.511 -1751.282865 -1760.807197 -1770.883109 -1630.393884
56544    gdb_56545              CC(C#C)N(C)C(C)=O       2.56259    1.089740    0.989650   3.2870   82.75 -0.2390  0.0254  0.2644  1331.9667  0.167365 -403.146365 -403.135433 -403.134488 -403.183243  38.530 -1924.895153 -1935.810672 -1947.071948 -1791.787944
56545    gdb_56546              CC(C#C)N(C)C(N)=O       2.60527    1.102250    0.994430   3.4385   78.71 -0.2352  0.0393  0.2745  1295.8405  0.156876 -419.209779 -419.199101 -419.198157 -419.246522  38.000 -1816.083837 -1826.269563 -1836.938471 -1689.269288
56546    gdb_56547              CC(C#N)C(C)C(C)=O       1.94990    1.384190    0.980430   4.3614   79.26 -0.2549 -0.0250  0.2299  1297.6963  0.167729 -403.194825 -403.184056 -403.183112 -403.231680  37.676 -1955.304239 -1966.322042 -1977.583946 -1822.182597
56547    gdb_56548              CC(C#N)C(C)C(N)=O       1.95209    1.468680    0.979200   2.9652   75.78 -0.2559  0.0108  0.2667  1253.3871  0.158037 -419.267387 -419.257066 -419.256122 -419.303317  36.880 -1852.233376 -1862.643122 -1873.312030 -1724.908662
56548    gdb_56549              CC(C#N)C(N)C(N)=O       2.80269    1.018490    1.006110   3.8137   72.56 -0.2477  0.0008  0.2485  1273.7019  0.147182 -435.311521 -435.301371 -435.300426 -435.346942  36.468 -1731.323686 -1740.951557 -1751.026841 -1610.056945
56549    gdb_56550              CC(C#N)C(O)C(C)=O       2.81270    1.032440    0.964050   4.9358   72.79 -0.2856 -0.0485  0.2371  1296.0488  0.144442 -439.122257 -439.112047 -439.111102 -439.157944  35.841 -1773.433933 -1783.024780 -1793.100065 -1652.694299
56550    gdb_56551              CC(C#N)C(O)C(N)=O       2.89021    1.028570    0.987470   5.7041   69.08 -0.2807 -0.0081  0.2726  1259.6283  0.134615 -455.194809 -455.184964 -455.184020 -455.229933  35.235 -1670.356794 -1679.287503 -1688.770419 -1555.641247
56551    gdb_56552              CC(C#N)N(C)C(C)=O       2.56008    1.075770    1.012640   4.2315   77.59 -0.2576  0.0100  0.2676  1304.2417  0.156889 -419.254158 -419.243568 -419.242624 -419.290565  36.539 -1843.932059 -1854.173006 -1864.841914 -1716.906667
56552    gdb_56553              CC(C#N)N(C)C(N)=O       2.54443    1.108660    1.022200   3.8724   73.62 -0.2545  0.0211  0.2756  1263.2052  0.146609 -435.317315 -435.307060 -435.306115 -435.353255  35.970 -1734.959474 -1744.521456 -1754.596740 -1614.018409
56553    gdb_56554      CC(C([NH3+])C#C)C([O-])=O       2.84190    1.147290    0.846440   5.9256   74.41 -0.2515  0.0125  0.2641  1313.9083  0.146237 -439.088098 -439.078472 -439.077527 -439.122787  35.474 -1751.998853 -1761.956166 -1772.031450 -1630.632965
56554    gdb_56555              CC(C(N)C#N)C(N)=O       2.81322    1.138140    0.842160   4.1089   73.41 -0.2500  0.0088  0.2587  1314.8760  0.147562 -435.311970 -435.302055 -435.301111 -435.347694  35.848 -1731.605438 -1741.380773 -1751.456685 -1610.528831
56555    gdb_56556              CC(C(O)C#C)C(C)=O       2.72704    1.089570    0.915730   3.5120   78.29 -0.2427 -0.0154  0.2273  1331.6467  0.154466 -423.010029 -422.999211 -422.998267 -423.046191  38.527 -1851.614024 -1861.712526 -1872.381434 -1724.795083
56556    gdb_56557              CC(C(O)C#C)C(N)=O       2.83201    1.144030    0.846000   3.5362   74.63 -0.2412  0.0126  0.2539  1318.8978  0.144927 -439.083329 -439.073128 -439.072184 -439.119088  37.333 -1749.006262 -1758.602758 -1768.678670 -1628.311809
56557    gdb_56558              CC(C(O)C#N)C(C)=O       2.77334    1.070700    0.920880   3.7714   72.99 -0.2606 -0.0313  0.2293  1310.9568  0.144043 -439.115537 -439.105047 -439.104103 -439.151978  36.467 -1769.217072 -1778.632217 -1788.708129 -1648.950580
56558    gdb_56559              CC(C(O)C#N)C(N)=O       2.85220    1.075890    0.927460   5.0231   69.41 -0.2624  0.0047  0.2671  1275.4136  0.133885 -455.187776 -455.177462 -455.176518 -455.223573  36.094 -1665.943524 -1674.579930 -1684.062846 -1551.650289
56559    gdb_56560              NC(=O)C(O)C(O)C#C       2.94018    1.163460    0.866100   3.4803   67.91 -0.2601  0.0080  0.2680  1264.6982  0.121822 -475.013343 -475.003757 -475.002812 -475.047895  35.374 -1568.756185 -1576.960865 -1585.850157 -1460.419266
56560    gdb_56561              NC(=O)C(O)C(O)C#N       2.94279    1.166910    0.868400   4.9783   62.76 -0.2808 -0.0114  0.2694  1238.2081  0.111394 -491.117408 -491.108165 -491.107221 -491.151765  33.419 -1485.453738 -1492.984473 -1501.281397 -1383.371828
56561    gdb_56562              NC(C#C)C(N)C(N)=O       2.84480    1.040300    0.947830   3.3243   74.92 -0.2251  0.0303  0.2553  1296.3638  0.147557 -435.248239 -435.238065 -435.237121 -435.283469  37.227 -1691.613662 -1701.226472 -1711.302384 -1570.227066
56562    gdb_56563      NC(C([NH3+])C#C)C([O-])=O       2.83206    1.174160    0.870610   6.1104   71.15 -0.2367  0.0058  0.2425  1273.2458  0.135179 -455.131574 -455.122029 -455.121085 -455.165935  35.243 -1630.676263 -1639.795224 -1649.278140 -1515.481926
56563    gdb_56564      [NH3+]C(C#C)C(O)C([O-])=O       3.14706    1.068520    0.936950   4.5974   67.41 -0.2542  0.0073  0.2615  1244.7028  0.122937 -475.010004 -475.000668 -474.999724 -475.044435  33.968 -1566.660932 -1575.022490 -1583.912410 -1458.248085
56564    gdb_56565              NC(C#N)C(N)C(N)=O       2.77240    1.048200    0.997880   5.4693   69.24 -0.2495 -0.0022  0.2473  1250.1720  0.136326 -451.354096 -451.343942 -451.342998 -451.389827  35.993 -1609.435711 -1618.171891 -1627.654807 -1494.740871
56565    gdb_56566              NC(C#N)C(O)C(N)=O       2.92258    1.041320    0.995250   6.0020   65.66 -0.2632 -0.0137  0.2495  1232.1513  0.123655 -471.236352 -471.226613 -471.225668 -471.271627  34.717 -1547.821230 -1555.929273 -1564.818566 -1439.577810
56566    gdb_56567      [NH3+]C(C(O)C#C)C([O-])=O       2.92860    1.170040    0.861630   4.6131   66.55 -0.2593 -0.0061  0.2532  1261.3132  0.122962 -475.013609 -475.004423 -475.003479 -475.047838  33.819 -1568.923102 -1577.378786 -1586.268706 -1460.383498
56567    gdb_56568              NC(C(O)C#N)C(N)=O       2.90472    1.162720    0.857360   3.7568   66.18 -0.2518 -0.0045  0.2473  1261.1533  0.123864 -471.234859 -471.225281 -471.224337 -471.269520  34.752 -1546.884359 -1555.093431 -1563.983351 -1438.255648
56568    gdb_56569               CC(C#C)C(C)C1CC1       2.03496    1.366350    0.869620   0.5895   91.06 -0.2524  0.0575  0.3099  1400.7470  0.203286 -351.114525 -351.104023 -351.103078 -351.149969  39.607 -2189.852670 -2203.704931 -2216.745196 -2036.353301
56569    gdb_56570               CC(C#C)C(C)C1CO1       2.09333    1.356350    0.872440   1.5087   83.64 -0.2614  0.0492  0.3106  1355.4587  0.179384 -387.038408 -387.028125 -387.027181 -387.073805  37.852 -2005.755335 -2017.967288 -2029.822188 -1865.341411
56570    gdb_56571               CC(C#C)C(C)N1CC1       2.82807    0.984520    0.951290   1.0441   88.81 -0.2364  0.0581  0.2945  1397.8143  0.191678 -367.152729 -367.142464 -367.141520 -367.187662  38.508 -2065.221853 -2078.333653 -2090.781549 -1917.779201
56571    gdb_56572               CC(C#C)C(O)C1CC1       2.83681    0.933190    0.923850   2.0743   84.67 -0.2490  0.0580  0.3069  1427.5246  0.179660 -387.039919 -387.029477 -387.028533 -387.075595  38.501 -2006.703501 -2018.815680 -2030.670580 -1866.464652
56572    gdb_56573               CC(C#C)C(O)C1CN1       3.51542    1.018310    0.908960   2.1465   80.94 -0.2408  0.0405  0.2813  1335.0483  0.169405 -403.085628 -403.075791 -403.074847 -403.120154  36.775 -1886.782139 -1898.384780 -1909.646684 -1752.199028
56573    gdb_56574               CC(C#C)C(O)C1CO1       3.61799    0.983140    0.899360   1.8814   77.33 -0.2534  0.0545  0.3079  1339.2381  0.156591 -422.965508 -422.955807 -422.954863 -423.000123  35.912 -1823.676696 -1834.476126 -1845.145034 -1695.886998
56574    gdb_56575               CC(C#N)C(C)C1CC1       2.05190    1.382640    0.879440   3.8570   85.97 -0.2836  0.0395  0.3231  1368.4351  0.193077 -367.224800 -367.214636 -367.213692 -367.260132  37.513 -2110.447054 -2123.622233 -2136.070129 -1963.254778
56575    gdb_56576               CC(C#N)C(C)C1CN1       2.34150    1.188080    0.875150   4.9159   82.62 -0.2489  0.0336  0.2825  1375.5176  0.182248 -383.260720 -383.250760 -383.249816 -383.296205  36.369 -1984.383006 -1996.797016 -2008.651916 -1843.664113
56576    gdb_56577               CC(C#N)C(C)C1CO1       2.11039    1.371880    0.882050   3.1766   78.64 -0.2728  0.0305  0.3033  1323.7909  0.169174 -403.147461 -403.137524 -403.136580 -403.182726  35.757 -1925.582903 -1937.122793 -1948.384697 -1791.463521
56577    gdb_56578               CC(C#N)C(C)N1CC1       2.84381    0.988950    0.953030   3.8763   83.54 -0.2498  0.0398  0.2897  1369.1580  0.181424 -383.261890 -383.251954 -383.251010 -383.296751  36.435 -1985.117191 -1997.546262 -2009.401162 -1844.006733
56578    gdb_56579               CC(C#N)C(N)C1CN1       3.40753    0.977620    0.883580   1.6236   79.09 -0.2501  0.0289  0.2790  1360.4169  0.171526 -399.309792 -399.299940 -399.298996 -399.344804  35.870 -1866.571956 -1878.164557 -1889.426461 -1731.933625
56579    gdb_56580               CC(C#N)C(O)C1CC1       2.87587    0.936060    0.922960   5.5153   79.48 -0.2797  0.0403  0.3199  1399.3627  0.169496 -403.149053 -403.138943 -403.137999 -403.184570  36.389 -1926.581897 -1938.013228 -1949.275132 -1792.620648
56580    gdb_56581               CC(C#N)C(O)C1CN1       2.93812    0.931800    0.918520   3.9988   75.90 -0.2635  0.0342  0.2977  1377.0383  0.158410 -419.187603 -419.177717 -419.176773 -419.223054  35.296 -1802.168197 -1812.850911 -1823.519819 -1674.542907
56581    gdb_56582               CC(C#N)C(O)C1CO1       3.63564    0.986780    0.902610   4.9073   72.11 -0.2848  0.0353  0.3201  1309.1987  0.146395 -439.073957 -439.064633 -439.063689 -439.108398  33.764 -1743.125248 -1753.272069 -1763.347981 -1621.603738
56582    gdb_56583               CC(C#N)N(C)C1CC1       2.74779    1.001330    0.984780   4.2063   83.60 -0.2295  0.0331  0.2626  1360.4114  0.181237 -383.255598 -383.245591 -383.244647 -383.290563  36.696 -1981.168905 -1993.553422 -2005.408322 -1840.123707
56583    gdb_56584               CC(C(N)C#N)C1CC1       2.33211    1.082830    0.991750   4.4442   82.36 -0.2552  0.0249  0.2802  1348.7737  0.182062 -383.266576 -383.256458 -383.255513 -383.301775  37.152 -1988.057699 -2000.372563 -2012.226835 -1847.159338
56584    gdb_56585               CC(C(N)C#N)C1CN1       2.95087    1.060380    0.840770   3.8016   79.19 -0.2572  0.0221  0.2793  1373.2220  0.171265 -399.305989 -399.296199 -399.295255 -399.340702  35.994 -1864.185539 -1875.817046 -1887.078950 -1729.359583
56585    gdb_56586               CC(C(N)C#N)C1CO1       2.92293    1.065380    0.860750   2.9827   76.06 -0.2638  0.0261  0.2900  1346.7609  0.158293 -419.189723 -419.179895 -419.178951 -419.224744  35.364 -1803.498517 -1814.217625 -1824.886533 -1675.603397
56586    gdb_56587               CC(C(N)C#N)N1CC1       3.17762    1.034700    0.859380   4.8480   80.16 -0.2506  0.0281  0.2787  1366.4248  0.170786 -399.299669 -399.289950 -399.289006 -399.334382  35.889 -1860.219683 -1871.895743 -1883.157647 -1725.393726
56587    gdb_56588               CC(C(O)C#C)C1CC1       2.95323    1.044740    0.835770   1.2360   84.68 -0.2584  0.0331  0.2915  1416.4893  0.179567 -387.038517 -387.028163 -387.027218 -387.074015  38.435 -2005.823733 -2017.991133 -2029.845405 -1865.473188
56588    gdb_56589               CC(C(O)C#C)C1CO1       2.89332    1.088400    0.877290   3.1015   77.36 -0.2633  0.0383  0.3015  1339.2532  0.155798 -422.961867 -422.951779 -422.950835 -422.997286  36.616 -1821.391936 -1831.948520 -1842.617428 -1694.106755
56589    gdb_56590               CC(C(O)C#C)N1CC1       2.42277    1.178510    1.032040   2.1029   80.97 -0.2359  0.0430  0.2788  1277.5535  0.168479 -403.070581 -403.060680 -403.059735 -403.105642  36.931 -1877.340011 -1888.902491 -1900.163768 -1743.092618
56590    gdb_56591               CC(C(O)C#N)C1CC1       2.96342    1.047390    0.836830   3.5927   79.44 -0.2864  0.0135  0.2999  1388.9485  0.169248 -403.145644 -403.135635 -403.134691 -403.180975  36.403 -1924.442719 -1935.937429 -1947.199333 -1790.364753
56591    gdb_56592               CC(C(O)C#N)C1CN1       1.94383    1.448510    1.033350   3.8091   75.21 -0.2555  0.0074  0.2628  1225.9025  0.158508 -419.185829 -419.176099 -419.175154 -419.220919  35.129 -1801.054996 -1811.835601 -1822.503882 -1673.203175
56592    gdb_56593               CC(C(O)C#N)C1CO1       3.08259    1.099580    0.861700   5.6616   72.36 -0.2831  0.0196  0.3026  1309.6255  0.145908 -439.069711 -439.060294 -439.059349 -439.104304  34.088 -1740.460845 -1750.549307 -1760.624592 -1619.034716
56593    gdb_56594               CC(C(O)C#N)N1CC1       2.40745    1.190690    1.031610   4.9266   76.08 -0.2533  0.0250  0.2783  1252.4959  0.158128 -419.178524 -419.168942 -419.167998 -419.213984  34.794 -1796.471043 -1807.344519 -1818.013427 -1668.851400
56594    gdb_56595               NC(C#N)C(N)C1CC1       2.91476    0.967040    0.913700   4.3187   79.57 -0.2432  0.0210  0.2641  1378.6828  0.171416 -399.310308 -399.300419 -399.299475 -399.345311  36.556 -1866.895751 -1878.465134 -1889.727038 -1732.251772
56595    gdb_56596               NC(C#N)C(N)C1CN1       3.01692    0.938180    0.916070   1.8547   76.27 -0.2464  0.0187  0.2651  1364.8808  0.160469 -415.352336 -415.342548 -415.341603 -415.387545  35.482 -1744.664528 -1755.408109 -1766.076390 -1616.527190
56596    gdb_56597               NC(C#N)C(N)C1CO1       3.58281    0.982350    0.909610   5.7045   72.01 -0.2510  0.0304  0.2814  1304.1063  0.147893 -435.232909 -435.223392 -435.222448 -435.267609  34.513 -1681.993949 -1692.019033 -1702.094945 -1560.274773
56597    gdb_56598               NC(C#N)C(O)C1CC1       3.07722    0.935210    0.922380   4.2851   76.29 -0.2633  0.0338  0.2971  1372.3728  0.159066 -419.196050 -419.186325 -419.185380 -419.230821  35.587 -1807.468766 -1818.252508 -1828.920789 -1679.416769
56598    gdb_56599               NC(C#N)C(O)C1CN1       3.62841    0.990280    0.902390   3.0444   72.15 -0.2615  0.0073  0.2688  1305.5520  0.147682 -435.228502 -435.218931 -435.217987 -435.263212  34.678 -1679.228517 -1689.219715 -1699.295627 -1557.515616
56599    gdb_56600               NC(C#N)C(O)C1CO1       3.79602    0.971920    0.901800   3.9455   68.91 -0.2697  0.0274  0.2971  1296.4012  0.135580 -455.116950 -455.107758 -455.106814 -455.151388  33.131 -1621.499571 -1630.840043 -1640.322959 -1506.353552
56600    gdb_56601               NC(C(O)C#N)C1CN1       3.24350    1.013850    0.846120   0.8367   72.50 -0.2481  0.0001  0.2482  1341.9515  0.147992 -435.231471 -435.221937 -435.220993 -435.266197  34.594 -1681.091591 -1691.106007 -1701.181919 -1559.388730
56601    gdb_56602               NC(C(O)C#N)C1CO1       1.98113    1.579180    1.182020   4.1388   67.81 -0.2603  0.0138  0.2741  1102.1720  0.135923 -455.114243 -455.105260 -455.104316 -455.148157  32.967 -1619.800904 -1629.272525 -1638.755441 -1504.326071
56602    gdb_56603               OC(C#C)C(O)C1CC1       3.10229    0.931780    0.929040   2.5700   77.52 -0.2586  0.0417  0.3003  1378.3991  0.156725 -422.967459 -422.957628 -422.956684 -423.002249  36.623 -1824.900966 -1835.618820 -1846.287728 -1697.221082
56603    gdb_56604               OC(C#C)C(O)C1CN1       3.14625    0.933900    0.928790   1.9295   73.84 -0.2554  0.0355  0.2908  1351.0066  0.145469 -439.005515 -438.995794 -438.994849 -439.040308  35.675 -1700.177277 -1710.074977 -1720.150261 -1578.876650
56604    gdb_56605               OC(C#C)C(O)C1CO1       3.84903    0.974210    0.908800   2.2669   70.17 -0.2598  0.0342  0.2939  1300.6943  0.133125 -458.888439 -458.879050 -458.878106 -458.923070  34.264 -1638.981972 -1648.199452 -1657.682368 -1524.317252
56605    gdb_56606               OC(C#N)C(O)C1CC1       3.10822    0.933580    0.931750   5.4434   72.46 -0.2919  0.0214  0.3133  1351.0752  0.146399 -439.074866 -439.065392 -439.064448 -439.109533  34.535 -1743.695654 -1753.748348 -1763.824260 -1622.315960
56606    gdb_56607               OC(C#N)C(O)C1CN1       3.15173    0.934470    0.932410   3.8540   68.88 -0.2702  0.0149  0.2850  1323.9880  0.135092 -455.112155 -455.102788 -455.101844 -455.146819  33.615 -1618.490666 -1627.721323 -1637.204239 -1503.486464
56607    gdb_56608               OC(C#N)C(O)C1CO1       2.63874    1.181890    0.899270   4.2415   65.08 -0.2846  0.0074  0.2921  1251.5408  0.123027 -474.996949 -474.988129 -474.987185 -475.030966  32.038 -1558.468802 -1567.154154 -1576.044074 -1449.796166
56608    gdb_56609               CC(C#C)C(C=O)C#C       2.02175    1.371520    0.866090   2.0504   81.20 -0.2538 -0.0389  0.2149  1304.8590  0.130724 -384.627270 -384.616948 -384.616004 -384.663210  36.526 -1748.447779 -1757.081048 -1766.563964 -1635.116517
56609    gdb_56610               CC(C#C)C(C=O)C#N       2.03347    1.394880    0.873560   3.2002   75.98 -0.2766 -0.0605  0.2161  1273.5867  0.120386 -400.732193 -400.722202 -400.721258 -400.768145  34.483 -1665.683735 -1673.635529 -1682.525449 -1558.737376
56610    gdb_56611               CC(C#N)C(C=O)C#C       2.02801    1.387280    0.868370   2.4715   76.01 -0.2705 -0.0538  0.2168  1276.8505  0.120444 -400.733914 -400.723919 -400.722974 -400.769859  34.441 -1666.763678 -1674.712962 -1683.602254 -1559.812926
56611    gdb_56612               CC(C#N)C(C=O)C#N       2.02491    1.407930    0.875230   4.3401   70.80 -0.2973 -0.0761  0.2212  1248.8816  0.110002 -416.836003 -416.826326 -416.825382 -416.871947  32.501 -1582.221273 -1589.480925 -1597.777849 -1481.647268
56612    gdb_56613               OC(C#C)C(C=O)C#C       2.03088    1.362700    0.883300   2.6773   74.21 -0.2530 -0.0355  0.2174  1262.0654  0.107314 -420.549976 -420.539980 -420.539036 -420.585447  35.159 -1563.611866 -1570.671970 -1578.968894 -1463.101239
56613    gdb_56614               OC(C#C)C(C=O)C#N       2.04312    1.370860    0.889490   3.3456   69.24 -0.2770 -0.0567  0.2203  1235.4255  0.096925 -436.654091 -436.644432 -436.643488 -436.689472  33.130 -1480.340794 -1486.723188 -1494.427116 -1386.151066
56614    gdb_56615               OC(C#N)C(C=O)C#C       2.59962    1.216610    1.067070   4.5720   68.55 -0.2800 -0.0634  0.2166  1145.3272  0.097650 -436.657389 -436.648160 -436.647215 -436.691826  32.329 -1482.410319 -1489.062542 -1496.765842 -1387.628222
56615    gdb_56616               OC(C#N)C(C=O)C#N       2.04020    1.381610    0.890950   2.9894   64.21 -0.2969 -0.0743  0.2226  1210.8798  0.086412 -452.754929 -452.745584 -452.744640 -452.790260  31.207 -1395.013375 -1400.703627 -1407.814559 -1307.169645
56616    gdb_56617               CC(C#C)C(C=O)C=O       1.89287    1.445610    0.882380   1.7221   75.73 -0.2594 -0.0600  0.1993  1284.5448  0.130942 -421.807708 -421.797583 -421.796639 -421.843575  35.167 -1724.998396 -1733.754656 -1743.237572 -1611.365301
56617    gdb_56618               CC(C#C)N(C=N)C=N       2.26047    1.184900    1.095420   1.8471   83.14 -0.2356 -0.0110  0.2246  1242.2607  0.146250 -398.094260 -398.084424 -398.083480 -398.129082  35.549 -1731.666306 -1741.491842 -1751.567754 -1610.279710
56618    gdb_56619               CC(C#C)N(C=N)C=O       1.99401    1.359280    0.996010   1.7391   78.39 -0.2574 -0.0249  0.2324  1241.1402  0.133974 -417.999345 -417.989694 -417.988749 -418.034292  34.429 -1684.377228 -1693.430300 -1702.912589 -1569.806635
56619    gdb_56620               CC(C#C)N(C=O)C=O       2.46770    1.115760    1.003700   5.7118   73.47 -0.2532 -0.0389  0.2143  1251.1690  0.120625 -437.883121 -437.873407 -437.872463 -437.918255  33.842 -1623.716561 -1631.841547 -1640.731467 -1516.000876
56620    gdb_56621               CC(C#N)C(C=O)C=O       2.24366    1.282800    0.901780   3.3277   70.82 -0.2775 -0.0812  0.1964  1254.0945  0.120573 -437.911783 -437.901945 -437.901001 -437.947726  33.139 -1641.702223 -1649.749399 -1658.639319 -1534.494193
56621    gdb_56622               CC(C#N)N(C=N)C=N       1.97326    1.363760    1.015170   2.5251   78.33 -0.2501 -0.0251  0.2250  1231.2676  0.135873 -414.205416 -414.195878 -414.194934 -414.240486  33.469 -1652.813525 -1661.936879 -1671.419795 -1537.959926
56622    gdb_56623               CC(C#N)N(C=N)C=O       1.98944    1.362390    1.010200   3.4064   73.24 -0.2764 -0.0401  0.2363  1212.9387  0.123484 -434.104233 -434.094898 -434.093954 -434.139114  32.454 -1601.591221 -1609.953406 -1618.843326 -1493.356586
56623    gdb_56624               CC(C#N)N(C=O)C=O       2.48559    1.112770    1.010160   5.1270   68.50 -0.2694 -0.0544  0.2150  1226.2134  0.110102 -453.986092 -453.976688 -453.975744 -454.021079  31.937 -1539.727618 -1547.157952 -1555.454876 -1438.297064
56624    gdb_56625               OC(C#C)C(C=O)C=O       2.08228    1.284210    0.964250   3.2945   68.44 -0.2549 -0.0423  0.2126  1224.6004  0.107183 -457.729820 -457.719895 -457.718951 -457.765478  33.926 -1539.789742 -1546.893771 -1555.190695 -1439.140436
56625    gdb_56626               OC(C#N)C(C=O)C=O       2.24273    1.285120    0.916090   2.2875   63.83 -0.2806 -0.0811  0.1995  1211.3663  0.096915 -473.831419 -473.821800 -473.820856 -473.867498  31.915 -1454.939857 -1461.346724 -1469.050652 -1360.932107
56626    gdb_56627               CC(C#C)C1(C)CC1C       1.97748    1.352550    1.104130   0.4977   91.28 -0.2560  0.0546  0.3107  1290.8832  0.202809 -351.119777 -351.109065 -351.108121 -351.154891  40.506 -2193.148348 -2206.868832 -2219.909724 -2039.441901
56627    gdb_56628               CC(C#C)C1(C)CC1O       2.06408    1.322380    1.139240   1.8898   84.37 -0.2502  0.0607  0.3109  1238.1024  0.179105 -387.042749 -387.032339 -387.031395 -387.077510  39.319 -2008.479351 -2020.611610 -2032.466510 -1867.666332
56628    gdb_56629               CC(C#C)C1(C)CN1C       2.04871    1.383320    1.133940   1.1792   88.27 -0.2228  0.0498  0.2726  1246.9515  0.190688 -367.153047 -367.142424 -367.141480 -367.188099  39.706 -2065.421401 -2078.308553 -2090.756449 -1918.053422
56629    gdb_56630               CC(C#C)C1(C)OC1C       2.07619    1.300150    1.104640   1.2275   84.13 -0.2551  0.0499  0.3050  1265.3269  0.178333 -387.051220 -387.040560 -387.039615 -387.086777  39.182 -2013.794980 -2025.770362 -2037.624634 -1873.481458
56630    gdb_56631               CC(C#C)C1(O)CC1C       2.01916    1.401980    1.099020   1.5936   84.23 -0.2481  0.0530  0.3010  1245.8179  0.178851 -387.044663 -387.034172 -387.033228 -387.079641  39.439 -2009.680404 -2021.761834 -2033.616734 -1869.003554
56631    gdb_56632               CC(C#C)C1(O)CC1O       2.15576    1.325390    1.155670   1.2283   77.46 -0.2456  0.0497  0.2953  1190.6141  0.155483 -422.970693 -422.960654 -422.959710 -423.005133  37.919 -1826.930330 -1837.517662 -1848.186570 -1699.030818
56632    gdb_56633               CC(C#N)C1(C)CC1C       1.99380    1.355540    1.112190   3.8504   86.11 -0.2772  0.0369  0.3141  1264.6667  0.192525 -367.229359 -367.218969 -367.218024 -367.264423  38.448 -2113.307867 -2126.341229 -2138.788498 -1965.947419
56633    gdb_56634               CC(C#N)C1(C)CC1O       2.07605    1.336310    1.150640   5.1654   79.15 -0.2693  0.0432  0.3125  1208.4604  0.168880 -403.152582 -403.142517 -403.141573 -403.187290  37.201 -1928.796376 -1940.255945 -1951.517849 -1794.327473
56634    gdb_56635               CC(C#N)C1(C)CN1C       2.06297    1.390590    1.141490   3.9845   83.13 -0.2368  0.0315  0.2683  1220.7019  0.180554 -383.261512 -383.251282 -383.250338 -383.296388  37.566 -1984.879993 -1997.124576 -2008.979476 -1843.778947
56635    gdb_56636               CC(C#N)C1(C)NC1C       2.05328    1.317890    1.111190   3.4967   82.74 -0.2572  0.0383  0.2956  1253.0424  0.181095 -383.275399 -383.265109 -383.264165 -383.310551  37.667 -1993.594210 -2005.801143 -2017.656043 -1852.666357
56636    gdb_56637               CC(C#N)C1(C)OC1C       2.10063    1.293390    1.113240   2.3146   79.14 -0.2761  0.0313  0.3074  1240.3563  0.168036 -403.159564 -403.149249 -403.148305 -403.195027  37.126 -1933.177644 -1944.480336 -1955.742240 -1799.182510
56637    gdb_56638               CC(C#N)C1(N)CC1O       2.05364    1.398420    1.161060   2.7129   75.42 -0.2485  0.0317  0.2802  1173.4461  0.158225 -419.200918 -419.191122 -419.190178 -419.235431  36.542 -1810.523480 -1821.262669 -1831.931577 -1682.309586
56638    gdb_56639               CC(C#N)C1(O)CC1C       2.03306    1.412110    1.106450   4.8410   79.15 -0.2726  0.0350  0.3076  1218.8021  0.168602 -403.153757 -403.143636 -403.142692 -403.188544  37.345 -1929.533699 -1940.958128 -1952.220032 -1795.114369
56639    gdb_56640               CC(C#N)C1(O)CC1O       2.02712    1.507050    1.143720   4.2187   71.85 -0.2642  0.0321  0.2963  1146.7450  0.145211 -439.078024 -439.068316 -439.067372 -439.112512  35.855 -1745.677327 -1755.583184 -1765.659096 -1624.185310
56640    gdb_56641               CC1(CC1O)C(N)C#N       2.34586    1.325770    0.988130   2.1134   75.76 -0.2640  0.0255  0.2895  1230.5596  0.158035 -419.194717 -419.184750 -419.183806 -419.229285  36.766 -1806.632296 -1817.264181 -1827.933089 -1678.452916
56641    gdb_56642               CC1(CC1O)C(O)C#C       2.93018    1.071240    0.989710   1.8121   77.31 -0.2553  0.0317  0.2870  1274.8517  0.155310 -422.965464 -422.955149 -422.954205 -423.000393  38.183 -1823.649086 -1834.063225 -1844.732133 -1696.056426
56642    gdb_56643               CC1(CC1O)C(O)C#N       2.35389    1.334680    0.991680   3.2310   71.95 -0.2703  0.0111  0.2814  1208.1261  0.145116 -439.072856 -439.062998 -439.062054 -439.107402  36.044 -1742.434361 -1752.246091 -1762.322003 -1620.978739
56643    gdb_56644               CC1CC1(C)C(N)C#N       2.30235    1.220850    1.017770   4.4818   82.72 -0.2566  0.0245  0.2811  1293.3298  0.181442 -383.270678 -383.260344 -383.259399 -383.305675  38.104 -1990.631740 -2002.811063 -2014.665335 -1849.606623
56644    gdb_56645               CC1CC1(C)C(O)C#C       2.90769    1.114670    0.947590   1.1625   84.84 -0.2608  0.0302  0.2910  1330.4526  0.179020 -387.043356 -387.032800 -387.031856 -387.078410  39.377 -2008.860249 -2020.900892 -2032.755792 -1868.231090
56645    gdb_56646               CC1CC1(C)C(O)C#N       2.31814    1.223930    1.022720   3.3932   79.25 -0.2818  0.0131  0.2949  1272.1393  0.168635 -403.150277 -403.140014 -403.139070 -403.185384  37.374 -1927.349968 -1938.685290 -1949.947194 -1793.131440
56646    gdb_56647               CC1CC1(N)C(N)C#N       2.33349    1.258570    1.031760   5.1164   79.14 -0.2411  0.0281  0.2693  1257.5031  0.170467 -399.317536 -399.307295 -399.306350 -399.352446  37.710 -1871.431386 -1882.779886 -1894.041163 -1736.729049
56647    gdb_56648               CC1CC1(O)C(N)C#N       2.33453    1.277180    1.035920   3.7653   76.01 -0.2687  0.0261  0.2948  1239.2297  0.158068 -419.198242 -419.188248 -419.187303 -419.233116  36.599 -1808.844266 -1819.459208 -1830.127488 -1680.856903
56648    gdb_56649               CC1CC1(O)C(O)C#C       2.97162    1.144000    0.965960   2.0471   77.87 -0.2489  0.0229  0.2718  1276.9733  0.155418 -422.970649 -422.960463 -422.959519 -423.005353  38.039 -1826.902720 -1837.397808 -1848.066716 -1699.168870
56649    gdb_56650               CC1CC1(O)C(O)C#N       2.34250    1.288840    1.043690   4.5014   72.15 -0.2777  0.0148  0.2926  1214.1393  0.145141 -439.075976 -439.066086 -439.065142 -439.110813  35.850 -1744.392189 -1754.183839 -1764.259751 -1623.119172
56650    gdb_56651               CC1NC1(C)C(N)C#N       2.99144    1.119300    0.926100   3.5217   80.02 -0.2494  0.0164  0.2658  1314.5292  0.170258 -399.315303 -399.305122 -399.304178 -399.350318  37.229 -1870.030158 -1881.416309 -1892.678213 -1735.393710
56651    gdb_56652               CC1NC1(C)C(O)C#C       3.02867    1.128840    0.951330   2.1413   81.52 -0.2370  0.0245  0.2615  1304.4305  0.167587 -403.089250 -403.078710 -403.077765 -403.124582  38.563 -1889.054976 -1900.216479 -1911.477755 -1754.977638
56652    gdb_56653               CC1NC1(C)C(O)C#N       3.04831    1.132840    0.949870   3.6459   76.46 -0.2517  0.0045  0.2562  1279.6837  0.157172 -419.194830 -419.184661 -419.183717 -419.229981  36.563 -1806.703205 -1817.208333 -1827.877241 -1678.889662
56653    gdb_56654               CC1OC1(C)C(N)C#N       2.51450    1.161620    1.004780   3.2945   75.75 -0.2593  0.0186  0.2779  1274.3386  0.157174 -419.200883 -419.190707 -419.189763 -419.236148  36.628 -1810.501517 -1821.002253 -1831.671161 -1682.759510
56654    gdb_56655               CC1OC1(C)C(O)C#C       3.07859    1.150270    0.952310   1.9272   77.50 -0.2630  0.0345  0.2974  1281.5135  0.155183 -422.975927 -422.965796 -422.964852 -423.010683  37.472 -1830.214712 -1840.744313 -1851.413221 -1702.513493
56655    gdb_56656               CC1OC1(C)C(O)C#N       2.27570    1.339470    1.038820   4.1508   72.23 -0.2758  0.0074  0.2832  1213.7097  0.144366 -439.077859 -439.067822 -439.066878 -439.112855  35.882 -1745.573788 -1755.273195 -1765.349107 -1624.400545
56656    gdb_56657               CN1CC1(C)C(N)C#N       2.37798    1.278470    1.113700   3.6614   79.66 -0.2406  0.0331  0.2737  1216.4456  0.169978 -399.306547 -399.296498 -399.295554 -399.341298  36.880 -1864.535689 -1876.004671 -1887.266575 -1729.733579
56657    gdb_56658               CN1CC1(C)C(O)C#C       2.35421    1.263270    1.049440   1.9736   81.13 -0.2269  0.0309  0.2578  1251.8882  0.167073 -403.076410 -403.065909 -403.064965 -403.111585  38.541 -1880.997761 -1892.183736 -1903.445640 -1746.821904
56658    gdb_56659               CN1CC1(C)C(O)C#N       2.96047    1.172090    1.001670   5.4973   76.36 -0.2607  0.0221  0.2828  1240.7052  0.157395 -419.188423 -419.178737 -419.177793 -419.222828  35.506 -1802.682755 -1813.490970 -1824.159878 -1674.401090
56659    gdb_56660               NC(C#N)C1(N)CC1O       2.03342    1.473030    1.165100   4.4244   71.65 -0.2379  0.0247  0.2626  1138.2318  0.147184 -435.239954 -435.230145 -435.229200 -435.274606  36.207 -1686.414750 -1696.256601 -1706.331885 -1564.665454
56660    gdb_56661               NC(C#N)C1(O)CC1O       2.02992    1.582160    1.136740   3.2270   68.46 -0.2647  0.0210  0.2857  1114.9300  0.134818 -455.120992 -455.111534 -455.110590 -455.155132  35.042 -1624.035963 -1633.209517 -1642.692433 -1508.702946
56661    gdb_56662               NC1(CC1O)C(O)C#N       2.99623    1.095500    1.000390   1.1473   69.12 -0.2445 -0.0006  0.2439  1217.0689  0.134239 -455.120632 -455.110871 -455.109927 -455.155693  35.247 -1623.810059 -1632.793478 -1642.276394 -1509.054979
56662    gdb_56663               OC(C#C)C1(O)CC1O       2.67867    1.314150    1.034150   3.7631   70.23 -0.2357  0.0094  0.2451  1159.4322  0.132520 -458.892045 -458.882593 -458.881649 -458.925895  36.096 -1641.244769 -1650.422716 -1659.905632 -1526.089965
56663    gdb_56664               OC(C#N)C1(O)CC1O       2.12844    1.471730    1.142390   5.3905   65.24 -0.2710  0.0165  0.2875  1109.9770  0.121329 -474.995631 -474.986000 -474.985056 -475.030192  34.760 -1557.641745 -1565.818188 -1574.708108 -1449.310474
56664    gdb_56665               CC(C#C)C1(C)CCC1       2.51184    1.217660    1.051820   0.5765   90.86 -0.2561  0.0538  0.3099  1293.2439  0.203637 -351.120479 -351.110312 -351.109368 -351.155050  39.008 -2193.588859 -2207.651336 -2220.692228 -2039.541674
56665    gdb_56666               CC(C#C)C1(C)CCO1       2.49057    1.275620    1.114190   2.0452   83.92 -0.2407  0.0507  0.2913  1226.4214  0.179706 -387.046423 -387.036408 -387.035463 -387.081177  37.398 -2010.784820 -2023.164945 -2035.019217 -1869.967407
56666    gdb_56667               CC(C#C)C1(C)COC1       2.41677    1.245340    1.104480   1.7187   83.34 -0.2457  0.0481  0.2938  1232.8849  0.180015 -387.039187 -387.029176 -387.028232 -387.074237  37.078 -2006.244164 -2018.626800 -2030.481700 -1865.612495
56667    gdb_56668               CC(C#C)C1(O)CCC1       2.39903    1.285180    1.126130   1.6288   83.84 -0.2502  0.0517  0.3019  1222.8323  0.179965 -387.048423 -387.038508 -387.037564 -387.082723  37.878 -2012.039838 -2024.482713 -2036.337614 -1870.937536
56668    gdb_56669               CC(C#C)C1(O)COC1       2.48511    1.282460    1.116270   0.8999   76.57 -0.2541  0.0472  0.3013  1184.9698  0.156100 -422.966367 -422.956641 -422.955697 -423.000767  36.031 -1824.215726 -1834.999468 -1845.668376 -1696.291114
56669    gdb_56670               CC(C#N)C1(C)CCC1       2.52983    1.221900    1.058030   3.9711   85.56 -0.2969  0.0362  0.3331  1265.9905  0.193510 -367.229861 -367.220059 -367.219115 -367.264283  36.869 -2113.622877 -2127.025214 -2139.473110 -1965.859568
56670    gdb_56671               CC(C#N)C1(C)CCO1       2.49922    1.283950    1.124920   5.3424   78.63 -0.2584  0.0321  0.2905  1198.0533  0.169544 -403.155159 -403.145506 -403.144561 -403.189766  35.278 -1930.413467 -1942.131570 -1953.392846 -1795.881185
56671    gdb_56672               CC(C#N)C1(C)COC1       2.41384    1.255500    1.122120   3.4027   78.16 -0.2593  0.0301  0.2894  1202.3323  0.169759 -403.147421 -403.137776 -403.136832 -403.182044  35.044 -1925.557802 -1937.280925 -1948.542829 -1791.035560
56672    gdb_56673               CC(C#N)C1(N)COC1       2.48906    1.272130    1.131270   2.6205   74.90 -0.2554  0.0265  0.2820  1172.4155  0.158826 -419.194841 -419.185383 -419.184439 -419.229120  34.625 -1806.710108 -1817.661395 -1828.330303 -1678.349377
56673    gdb_56674               CC(C#N)C1(O)CCC1       2.40867    1.294570    1.134280   4.8436   78.62 -0.2740  0.0342  0.3081  1195.2259  0.169846 -403.157251 -403.147727 -403.146783 -403.191376  35.710 -1931.726216 -1943.525267 -1954.787171 -1796.891474
56674    gdb_56675               CC(C#N)C1(O)COC1       2.49715    1.290660    1.127740   3.7964   71.47 -0.2688  0.0296  0.2984  1156.3265  0.145869 -439.074678 -439.065309 -439.064365 -439.108896  33.952 -1743.577682 -1753.696265 -1763.772177 -1621.916237
56675    gdb_56676               CC1(CCC1)C(N)C#N       2.15956    1.486310    1.092740   4.5755   81.65 -0.2566  0.0243  0.2809  1197.7425  0.182615 -383.269676 -383.259985 -383.259040 -383.304052  36.434 -1990.002976 -2002.585787 -2014.440059 -1848.588176
56676    gdb_56677               CC1(CCC1)C(O)C#C       2.42588    1.253920    1.138930   1.3214   83.68 -0.2611  0.0321  0.2932  1219.3078  0.180077 -387.044049 -387.034098 -387.033154 -387.078437  37.783 -2009.295113 -2021.715399 -2033.570299 -1868.248033
56677    gdb_56678               CC1(CCC1)C(O)C#N       2.03452    1.647290    1.142070   3.3708   77.95 -0.2917  0.0132  0.3049  1146.1280  0.169737 -403.150232 -403.140633 -403.139689 -403.184557  35.691 -1927.321730 -1939.073719 -1950.335623 -1792.612490
56678    gdb_56679               CC1(CCO1)C(N)C#N       2.71620    1.332270    1.119720   4.0060   75.35 -0.2613  0.0287  0.2900  1151.8928  0.159010 -419.201221 -419.191857 -419.190913 -419.235357  34.591 -1810.713615 -1821.723888 -1832.392796 -1682.263150
56679    gdb_56680               CC1(CCO1)C(O)C#C       2.73028    1.334980    1.128060   1.7106   76.64 -0.2527  0.0370  0.2897  1154.3541  0.156634 -422.973330 -422.963828 -422.962884 -423.007495  35.668 -1828.585071 -1839.509376 -1850.178284 -1700.512994
56680    gdb_56681               CC1(CCO1)C(O)C#N       2.14321    1.670160    1.157950   3.7371   70.98 -0.2603  0.0084  0.2688  1098.7457  0.145832 -439.076417 -439.067021 -439.066077 -439.110671  34.109 -1744.668920 -1754.770560 -1764.846472 -1623.030066
56681    gdb_56682               CC1(COC1)C(N)C#N       2.14478    1.541710    1.103130   5.0146   74.54 -0.2572  0.0159  0.2731  1150.5143  0.158795 -419.185256 -419.175756 -419.174812 -419.219919  34.575 -1800.695434 -1811.620366 -1822.289274 -1672.575666
56682    gdb_56683               CC1(COC1)C(O)C#C       2.50089    1.245490    1.128290   2.6428   76.28 -0.2469  0.0235  0.2704  1182.9335  0.156434 -422.962605 -422.952838 -422.951894 -422.997161  35.884 -1821.855037 -1832.613052 -1843.281960 -1694.028316
56683    gdb_56684               CC1(COC1)C(O)C#N       2.14182    1.567070    1.114630   3.5623   71.18 -0.2609  0.0028  0.2637  1125.9739  0.145921 -439.066076 -439.056613 -439.055669 -439.101052  33.827 -1738.179850 -1748.239446 -1758.315359 -1616.994057
56684    gdb_56685               NC(C#N)C1(N)CCC1       2.49094    1.281260    1.149760   2.8391   78.91 -0.2475  0.0315  0.2790  1180.6203  0.172121 -399.322447 -399.313077 -399.312133 -399.356208  35.760 -1874.513083 -1886.408143 -1897.670047 -1739.089738
56685    gdb_56686               NC(C#N)C1(N)COC1       2.51838    1.286610    1.144500   3.6712   71.38 -0.2584  0.0178  0.2761  1141.8486  0.148072 -435.236549 -435.227294 -435.226349 -435.270547  34.072 -1684.278082 -1694.467573 -1704.542857 -1562.118395
56686    gdb_56687               NC(C#N)C1(O)CCC1       2.44319    1.316590    1.151360   5.6946   75.02 -0.2576  0.0264  0.2840  1161.4827  0.158896 -419.199769 -419.190341 -419.189397 -419.233693  35.321 -1809.802472 -1820.772584 -1831.441492 -1681.218975
56687    gdb_56688               NC(C#N)C1(O)COC1       2.49786    1.306080    1.128790   3.7603   68.14 -0.2616  0.0150  0.2766  1132.8539  0.135536 -455.117066 -455.107876 -455.106932 -455.151331  33.137 -1621.572362 -1630.914089 -1640.397005 -1506.317784
56688    gdb_56689               NC1(COC1)C(O)C#N       2.54568    1.277150    1.148740   2.5527   68.06 -0.2612  0.0001  0.2613  1125.8141  0.135130 -455.113456 -455.104195 -455.103251 -455.147661  33.447 -1619.307055 -1628.604228 -1638.087144 -1504.014826
56689    gdb_56690               OC(C#C)C1(O)CCC1       2.60407    1.337040    1.136800   2.0159   76.72 -0.2504  0.0209  0.2714  1151.8163  0.156531 -422.974168 -422.964600 -422.963655 -423.008177  36.434 -1829.110924 -1839.993812 -1850.662093 -1700.940956
56690    gdb_56691               OC(C#C)C1(O)COC1       2.66372    1.321490    1.136890   2.7630   69.50 -0.2515  0.0139  0.2655  1116.8650  0.132771 -458.890211 -458.880830 -458.879886 -458.924508  34.515 -1640.093918 -1649.316418 -1658.799334 -1525.219610
56691    gdb_56692               OC(C#N)C1(O)CCC1       2.50331    1.314210    1.155050   5.1092   71.46 -0.2879  0.0219  0.3098  1141.2315  0.146428 -439.081632 -439.072486 -439.071542 -439.115365  34.223 -1747.941380 -1758.199897 -1768.275809 -1625.975593
56692    gdb_56693               OC(C#N)C1(O)CNC1       2.57652    1.304180    1.155430   3.3375   68.53 -0.2408  0.0049  0.2456  1120.3968  0.135353 -455.118406 -455.109423 -455.108479 -455.152042  33.259 -1622.413224 -1631.884845 -1641.367761 -1506.763943
56693    gdb_56694               OC(C#N)C1(O)COC1       2.58613    1.299660    1.141300   4.0250   64.41 -0.2737  0.0120  0.2857  1108.1370  0.122502 -474.996607 -474.987621 -474.986677 -475.030515  32.432 -1558.254194 -1566.835380 -1575.725300 -1449.513160
56694    gdb_56695              CC(C#C)C1(CC1)C#C       1.99252    1.351160    1.224540   0.8773   86.96 -0.2445  0.0427  0.2871  1192.1398  0.155692 -348.676340 -348.666456 -348.665512 -348.710771  37.376 -1915.572879 -1926.258730 -1936.927638 -1788.179767
56695    gdb_56696              CC(C#C)C1(CC1)C#N       2.02290    1.349400    1.238110   4.0327   81.70 -0.2730  0.0257  0.2986  1166.4287  0.145557 -364.784235 -364.774719 -364.773775 -364.818566  35.134 -1834.673791 -1844.701385 -1854.777297 -1713.595302
56696    gdb_56697              CC(C#C)C1(CN1)C#C       2.74876    1.316880    1.009490   1.7103   84.07 -0.2458  0.0282  0.2740  1197.9592  0.144706 -364.715828 -364.706236 -364.705292 -364.749922  36.197 -1791.747783 -1801.727686 -1811.803598 -1670.520574
56697    gdb_56698              CC(C#C)C1(CN1)C#N       2.74594    1.333210    1.013820   4.6891   78.43 -0.2735  0.0109  0.2844  1170.1594  0.134410 -380.822422 -380.813171 -380.812227 -380.856403  34.088 -1710.032306 -1719.337009 -1728.819925 -1595.111563
56698    gdb_56699              CC(C#C)C1(CO1)C#C       2.78543    1.289750    1.027160   1.5905   80.30 -0.2604  0.0208  0.2812  1184.9168  0.131684 -384.596576 -384.587007 -384.586063 -384.630828  35.564 -1729.187018 -1738.292801 -1747.775717 -1614.796520
56699    gdb_56700              CC(C#C)C1(CO1)C#N       2.78530    1.301790    1.030530   3.4888   74.89 -0.2816 -0.0007  0.2809  1158.6088  0.121321 -400.701089 -400.691853 -400.690909 -400.735207  33.511 -1646.165695 -1654.591258 -1663.481178 -1538.068485
56700    gdb_56701              CC(C#N)C1(CC1)C#C       1.99991    1.361570    1.230140   4.0946   81.90 -0.2577  0.0257  0.2833  1166.4211  0.145406 -364.784787 -364.775249 -364.774305 -364.819119  35.277 -1835.020176 -1845.033965 -1855.109877 -1713.942315
56701    gdb_56702              CC(C#N)C1(CC1)C#N       2.03531    1.350660    1.238120   5.7974   76.65 -0.3047  0.0074  0.3121  1144.3051  0.135262 -380.890286 -380.881115 -380.880171 -380.924468  33.092 -1752.617577 -1761.972481 -1771.455397 -1637.822963
56702    gdb_56703              CC(C#N)C1(CN1)C#C       2.73273    1.327910    1.019420   2.8533   78.67 -0.2603  0.0095  0.2698  1170.2363  0.134313 -380.822619 -380.813340 -380.812396 -380.856649  34.180 -1710.155925 -1719.443058 -1728.925974 -1595.265930
56703    gdb_56704              CC(C#N)C1(CN1)C#N       2.73001    1.344550    1.023290   1.5233   73.16 -0.2884 -0.0086  0.2798  1143.0100  0.123925 -396.927350 -396.918392 -396.917448 -396.961278  32.154 -1627.271399 -1635.870782 -1644.760702 -1518.694772
56704    gdb_56705              CC(C#N)C1(CO1)C#C       2.77954    1.302930    1.037680   3.9892   74.96 -0.2796  0.0060  0.2857  1155.4024  0.121419 -400.704014 -400.694789 -400.693845 -400.738132  33.468 -1648.001159 -1656.433625 -1665.323545 -1539.903948
56705    gdb_56706              CC(C#N)C1(CO1)C#N       2.77741    1.314380    1.040970   0.8534   69.66 -0.3154 -0.0163  0.2991  1129.8158  0.110979 -416.806550 -416.797643 -416.796699 -416.840538  31.490 -1563.739250 -1571.482084 -1579.779008 -1461.937838
56706    gdb_56707              NC(C#C)C1(CC1)C#N       2.03418    1.369270    1.249710   3.5132   78.25 -0.2569  0.0199  0.2769  1138.1373  0.134666 -380.826068 -380.816670 -380.815726 -380.860336  34.643 -1712.320204 -1721.532663 -1731.015579 -1597.579556
56707    gdb_56708              NC(C#C)C1(CN1)C#N       2.81795    1.330710    1.016170   5.9564   75.36 -0.2661  0.0096  0.2757  1149.1448  0.123536 -396.863354 -396.854189 -396.853245 -396.897244  33.658 -1587.113333 -1595.582822 -1604.472742 -1478.512860
56708    gdb_56709              NC(C#C)C1(CO1)C#N       2.04589    1.612510    1.070170   3.8232   71.29 -0.2661 -0.0078  0.2584  1116.8838  0.110581 -416.742580 -416.733535 -416.732591 -416.776508  32.981 -1523.597500 -1531.253737 -1539.550661 -1421.758436
56709    gdb_56710              NC(C#N)C1(CC1)C#C       2.00727    1.383780    1.243880   4.7150   78.46 -0.2610  0.0193  0.2803  1137.6133  0.134556 -380.825876 -380.816467 -380.815523 -380.860078  34.770 -1712.199722 -1721.405279 -1730.888195 -1597.417658
56710    gdb_56711              NC(C#N)C1(CC1)C#N       2.04290    1.373030    1.248750   5.7819   73.28 -0.2785  0.0017  0.2802  1116.6409  0.124324 -396.930975 -396.921923 -396.920978 -396.965038  32.656 -1629.546119 -1638.086517 -1646.975809 -1521.054206
56711    gdb_56712              NC(C#N)C1(CN1)C#C       2.80917    1.324710    1.021310   1.8406   75.57 -0.2586  0.0075  0.2661  1149.2544  0.123332 -396.862647 -396.853440 -396.852496 -396.896621  33.816 -1586.669684 -1595.112818 -1604.002738 -1478.121922
56712    gdb_56713              NC(C#N)C1(CN1)C#N       2.74326    1.375120    1.026510   0.7496   69.72 -0.2873 -0.0124  0.2749  1115.8486  0.112958 -412.967811 -412.958957 -412.958012 -413.001642  31.753 -1504.056869 -1511.832333 -1520.128630 -1401.796748
56713    gdb_56714              NC(C#N)C1(CO1)C#C       2.85759    1.290810    1.047370   2.7658   71.70 -0.2724  0.0098  0.2822  1133.7373  0.110628 -416.744928 -416.735835 -416.734891 -416.778971  32.965 -1525.070891 -1532.697008 -1540.993932 -1423.303991
56714    gdb_56715              NC(C#N)C1(CO1)C#N       2.86373    1.307060    1.046910   1.2981   66.49 -0.2908 -0.0121  0.2787  1107.9283  0.100191 -432.847728 -432.838965 -432.838021 -432.881583  30.996 -1440.974645 -1447.918659 -1455.622587 -1345.467147
56715    gdb_56716              OC(C#C)C1(CC1)C#C       2.01930    1.593390    1.061480   1.1982   80.14 -0.2457  0.0210  0.2667  1160.7220  0.132092 -384.598698 -384.589024 -384.588080 -384.633043  36.157 -1730.518592 -1739.558487 -1749.041403 -1616.186453
56716    gdb_56717              OC(C#C)C1(CC1)C#N       2.04393    1.597240    1.066710   3.8216   74.91 -0.2828  0.0053  0.2881  1135.1719  0.122038 -400.706035 -400.696770 -400.695826 -400.740180  33.870 -1649.269355 -1657.676720 -1666.566640 -1541.189087
56717    gdb_56718              OC(C#C)C1(CN1)C#C       2.02566    1.410820    1.251010   0.2282   76.51 -0.2556  0.0156  0.2712  1116.7724  0.120947 -400.636107 -400.626703 -400.625759 -400.670283  34.909 -1605.388905 -1613.709047 -1622.598967 -1497.328090
56718    gdb_56719              OC(C#C)C1(CN1)C#N       2.05942    1.405190    1.263050   3.6955   71.32 -0.2786 -0.0020  0.2766  1093.1332  0.110549 -416.741495 -416.732371 -416.731427 -416.775682  32.898 -1522.916652 -1530.523316 -1538.820240 -1421.240114
56719    gdb_56720              OC(C#C)C1(CO1)C#C       2.04404    1.415300    1.259510   1.4073   72.62 -0.2672  0.0064  0.2736  1099.1150  0.108020 -420.517337 -420.507941 -420.506997 -420.551627  34.283 -1543.130600 -1550.567209 -1558.864133 -1441.878885
56720    gdb_56721              OC(C#C)C1(CO1)C#N       2.08242    1.413040    1.268340   2.3872   67.67 -0.2859 -0.0130  0.2729  1075.3985  0.097608 -436.620988 -436.611896 -436.610951 -436.655214  32.273 -1459.568364 -1466.306555 -1474.009856 -1364.653862
56721    gdb_56722              OC(C#N)C1(CC1)C#C       2.03254    1.401720    1.246220   3.8070   75.08 -0.2688  0.0099  0.2787  1115.4581  0.121905 -400.705847 -400.696622 -400.695678 -400.739976  33.848 -1649.151383 -1657.583849 -1666.473769 -1541.061075
56722    gdb_56723              OC(C#N)C1(CC1)C#N       2.06820    1.387230    1.250140   4.8462   69.85 -0.3122 -0.0094  0.3028  1096.1700  0.111579 -416.809924 -416.801014 -416.800069 -416.843986  31.798 -1565.856466 -1573.597417 -1581.893713 -1464.101489
56723    gdb_56724              OC(C#N)C1(CN1)C#C       2.82449    1.345130    1.023630   2.0887   71.82 -0.2672 -0.0028  0.2644  1127.2369  0.110528 -416.740332 -416.731254 -416.730310 -416.774278  32.997 -1522.186859 -1529.822389 -1538.119313 -1420.359091
56724    gdb_56725              OC(C#N)C1(CN1)C#N       2.82167    1.359530    1.026560   1.9856   66.41 -0.2981 -0.0212  0.2769  1101.4055  0.100202 -432.844049 -432.835349 -432.834405 -432.877780  30.912 -1438.666039 -1445.649587 -1453.353515 -1343.080731
56725    gdb_56726              OC(C#N)C1(CO1)C#C       2.87249    1.290300    1.062610   3.4482   67.94 -0.2847 -0.0024  0.2823  1112.0259  0.097962 -436.622302 -436.613410 -436.612466 -436.656382  31.987 -1460.392911 -1467.256604 -1474.960532 -1365.386793
56726    gdb_56727              OC(C#N)C1(CO1)C#N       2.88881    1.309430    1.057400   1.5018   62.73 -0.3212 -0.0231  0.2981  1087.0306  0.087449 -452.723731 -452.715143 -452.714199 -452.757646  30.060 -1375.436350 -1381.601626 -1388.712558 -1286.704067
56727    gdb_56728              CC(C#C)C1(CC1)C=O       2.24985    1.231300    1.134750   2.6197   81.69 -0.2467 -0.0240  0.2226  1217.6746  0.156009 -385.858369 -385.848596 -385.847652 -385.892997  35.982 -1893.121862 -1903.876739 -1914.545647 -1765.596345
56728    gdb_56729              CC(C#C)C1(CN1)C=O       2.46070    1.383650    1.045330   2.5244   78.05 -0.2509 -0.0290  0.2219  1174.3600  0.145013 -401.899953 -401.890488 -401.889544 -401.934117  34.917 -1770.612025 -1780.670994 -1790.746906 -1649.172718
56729    gdb_56730              CC(C#C)C1(CO1)C=O       2.43512    1.346960    1.072040   1.7589   74.67 -0.2580 -0.0427  0.2152  1163.8861  0.131969 -421.779178 -421.769729 -421.768785 -421.813588  34.284 -1707.095564 -1716.276021 -1725.758937 -1592.548189
56730    gdb_56731              CC(C#N)C1(CC1)C=O       2.06248    1.386130    1.275710   5.7429   76.75 -0.2638 -0.0323  0.2315  1133.4164  0.145894 -401.966333 -401.957018 -401.956074 -402.000462  33.849 -1812.266072 -1822.419168 -1832.495080 -1690.804803
56731    gdb_56732              CC(C#N)C1(CN1)C=O       2.43003    1.398670    1.060450   1.1691   72.88 -0.2662 -0.0435  0.2227  1145.7956  0.134600 -418.006916 -417.997756 -417.996812 -418.041040  32.932 -1689.128099 -1698.489278 -1707.972194 -1574.041066
56732    gdb_56733              CC(C#N)C1(CO1)C=O       2.41566    1.363350    1.087950   2.3432   69.54 -0.2775 -0.0574  0.2201  1133.5856  0.121677 -437.886518 -437.877403 -437.876459 -437.920836  32.220 -1625.848209 -1634.349073 -1643.238993 -1517.620476
56733    gdb_56734              OC(C#C)C1(CC1)C=O       1.98433    1.608430    1.122140   2.1548   75.00 -0.2513 -0.0183  0.2330  1130.6416  0.132571 -421.781724 -421.772256 -421.771312 -421.816088  34.613 -1708.693202 -1717.861736 -1727.344652 -1594.116961
56734    gdb_56735              OC(C#C)C1(CN1)C=O       2.07774    1.466270    1.270950   2.4526   71.03 -0.2563 -0.0418  0.2145  1085.3938  0.121702 -437.821511 -437.812474 -437.811530 -437.855369  33.179 -1585.055731 -1593.605541 -1602.495461 -1476.539345
56735    gdb_56736              OC(C#C)C1(CO1)C=O       2.11119    1.456840    1.287660   1.8547   67.52 -0.2614 -0.0533  0.2081  1066.7198  0.108801 -457.700756 -457.691781 -457.690837 -457.734542  32.552 -1521.551820 -1529.251983 -1537.548907 -1419.727817
56736    gdb_56737              OC(C#N)C1(CC1)C=O       2.09805    1.459540    1.270120   5.3783   69.83 -0.2788 -0.0481  0.2307  1081.9254  0.122812 -437.890392 -437.881614 -437.880669 -437.924035  31.961 -1628.279178 -1636.991513 -1645.880806 -1519.627878
56737    gdb_56738              OC(C#N)C1(CN1)C=O       2.48960    1.402090    1.074680   2.1730   66.14 -0.2702 -0.0452  0.2250  1104.1741  0.110694 -453.923125 -453.914136 -453.913192 -453.957163  31.797 -1500.215259 -1507.906010 -1516.202934 -1398.189198
56738    gdb_56739              OC(C#N)C1(CO1)C=O       2.43775    1.341910    1.130520   3.1649   62.56 -0.2829 -0.0620  0.2210  1090.7639  0.098176 -473.804103 -473.795335 -473.794391 -473.838226  30.741 -1437.798822 -1444.739699 -1452.443627 -1342.563663
56739    gdb_56740             CC(C#C)C12CC(C1)C2       2.78616    1.311730    1.075560   0.5310   88.24 -0.2566  0.0563  0.3128  1209.5256  0.181955 -349.877142 -349.868309 -349.867365 -349.910699  34.570 -2041.235321 -2054.357789 -2066.212689 -1899.922804
56740    gdb_56741             CC(C#C)C12CC(C1)O2       2.86532    1.362880    1.108600   1.8707   81.11 -0.2360  0.0519  0.2878  1153.3468  0.157198 -385.790159 -385.781421 -385.780477 -385.823660  33.642 -1850.319473 -1861.723822 -1872.392730 -1722.086754
56741    gdb_56742             CC(C#C)C12CN(C1)C2       2.84194    1.300200    1.065780   1.6822   84.31 -0.2263  0.0490  0.2752  1195.9939  0.170372 -365.900313 -365.891561 -365.890617 -365.933971  33.737 -1907.171161 -1919.455277 -1930.717181 -1772.299397
56742    gdb_56743             CC(C#N)C12CC(C1)C2       2.81156    1.314330    1.080570   3.9011   83.10 -0.2999  0.0375  0.3375  1183.5506  0.171791 -365.986213 -365.977735 -365.976791 -366.019646  32.452 -1961.074184 -1973.530238 -1984.792142 -1826.061230
56743    gdb_56744             CC(C#N)C12CC(C1)O2       2.88976    1.369700    1.115500   4.7128   75.99 -0.2504  0.0325  0.2829  1126.1887  0.146965 -401.898162 -401.889772 -401.888828 -401.931532  31.555 -1769.488156 -1780.221698 -1790.297610 -1647.550607
56744    gdb_56745             CC(C#N)C12CN(C1)C2       2.87181    1.299830    1.069240   3.5528   79.35 -0.2415  0.0298  0.2712  1171.2431  0.160122 -382.008577 -382.000163 -381.999219 -382.042151  31.666 -1826.503624 -1838.110658 -1848.779566 -1697.956523
56745    gdb_56746             NC(C#N)C12CC(C1)C2       2.83221    1.324830    1.088410   4.5465   79.50 -0.2590  0.0222  0.2812  1156.4606  0.160850 -382.025698 -382.017306 -382.016361 -382.059013  32.045 -1837.247206 -1848.868045 -1859.536325 -1708.537580
56746    gdb_56747             NC(C#N)C12CC(C1)N2       2.86057    1.372310    1.117600   4.5016   76.02 -0.2537  0.0206  0.2742  1117.5096  0.149460 -398.061084 -398.052821 -398.051877 -398.094202  31.330 -1710.848068 -1721.660675 -1731.736587 -1588.392196
56747    gdb_56748             NC(C#N)C12CC(C1)O2       2.95036    1.329970    1.104180   3.4495   72.20 -0.2571  0.0153  0.2724  1113.0743  0.136127 -417.939276 -417.931003 -417.930058 -417.972540  31.071 -1646.683390 -1656.601170 -1666.083458 -1531.056699
56748    gdb_56749             NC(C#N)C12CN(C1)C2       2.93554    1.296320    1.073820   2.6168   76.07 -0.2408  0.0184  0.2592  1147.9462  0.149409 -398.050155 -398.041870 -398.040925 -398.083566  31.165 -1703.990022 -1714.788824 -1724.864109 -1581.718011
56749    gdb_56750             OC(C#C)C12CC(C1)C2       2.86624    1.314510    1.086460   1.4115   81.10 -0.2608  0.0306  0.2915  1164.0915  0.158434 -385.798448 -385.789837 -385.788893 -385.831875  33.293 -1855.520895 -1867.004937 -1877.673845 -1727.241740
56750    gdb_56751             OC(C#C)C12CC(C1)O2       2.91856    1.349740    1.110600   1.9944   73.96 -0.2403  0.0211  0.2614  1116.6103  0.133558 -421.709599 -421.701035 -421.700091 -421.743140  32.408 -1663.434115 -1673.169917 -1682.652833 -1548.341434
56751    gdb_56752             OC(C#C)C12CN(C1)C2       2.92862    1.299520    1.074520   1.4665   77.24 -0.2277  0.0224  0.2501  1152.0126  0.146821 -401.820785 -401.812245 -401.811301 -401.854315  32.483 -1720.933392 -1731.572807 -1741.648719 -1599.096245
56752    gdb_56753             OC(C#N)C12CC(C1)C2       2.88619    1.319850    1.092260   3.5073   76.09 -0.2917  0.0106  0.3023  1137.7526  0.148200 -401.905119 -401.896887 -401.895943 -401.938351  31.213 -1773.853736 -1784.686424 -1794.762336 -1651.829591
56753    gdb_56754             OC(C#N)C12CC(C1)N2       2.94606    1.372710    1.129550   4.0280   72.51 -0.2638  0.0138  0.2776  1092.5526  0.137017 -417.941430 -417.933478 -417.932534 -417.974292  30.200 -1648.035044 -1658.154254 -1667.637170 -1532.156095
56754    gdb_56755             OC(C#N)C12CC(C1)O2       2.99335    1.385990    1.137710   4.6618   68.84 -0.2635  0.0105  0.2740  1073.8677  0.123587 -437.817878 -437.809876 -437.808931 -437.850803  30.069 -1582.775991 -1591.975273 -1600.864565 -1473.674139
56755    gdb_56756             OC(C#N)C12CN(C1)C2       2.95078    1.302140    1.078610   2.2947   72.38 -0.2449  0.0015  0.2464  1126.9890  0.136487 -417.926464 -417.918284 -417.917340 -417.959837  30.461 -1638.643745 -1648.619883 -1658.102799 -1523.085452
56756    gdb_56757               CC(C#C)C12CC1CC2       2.79055    1.279370    1.032390   0.4663   87.93 -0.2469  0.0545  0.3014  1243.2601  0.181404 -349.897263 -349.888063 -349.887119 -349.931081  35.543 -2053.861430 -2066.753602 -2078.608502 -1912.712693
56757    gdb_56758               CC(C#C)C12CC1CO2       2.87455    1.315070    1.059550   1.1461   80.73 -0.2343  0.0477  0.2820  1185.7332  0.157310 -385.814484 -385.805526 -385.804582 -385.848159  34.052 -1865.583629 -1876.849926 -1887.518834 -1737.460097
56758    gdb_56759               CC(C#C)C12CC1OC2       2.87366    1.266150    1.028500   1.7046   80.23 -0.2331  0.0479  0.2810  1205.0357  0.157248 -385.809739 -385.800771 -385.799827 -385.843542  33.997 -1862.606099 -1873.866121 -1884.535029 -1734.562888
56759    gdb_56760               CC(C#C)C12CCC1N2       2.59932    1.317330    1.076700   1.2491   84.08 -0.2508  0.0557  0.3065  1209.3820  0.170043 -365.942025 -365.932940 -365.931996 -365.975895  34.698 -1933.345816 -1945.420972 -1956.682876 -1798.607084
56760    gdb_56761               CC(C#C)C12CCC1O2       2.66937    1.304080    1.071660   1.2896   80.45 -0.2503  0.0490  0.2993  1197.1710  0.157060 -385.822873 -385.813832 -385.812888 -385.856744  34.202 -1870.847802 -1882.062016 -1892.730924 -1742.847262
56761    gdb_56762               CC(C#N)C12CC1CC2       2.81369    1.285300    1.038620   3.7869   82.73 -0.2633  0.0363  0.2996  1215.8364  0.171212 -366.006166 -365.997307 -365.996362 -366.039921  33.436 -1973.594871 -1985.811844 -1997.073120 -1838.783975
56762    gdb_56763               CC(C#N)C12CC1CO2       2.89618    1.321590    1.064920   2.6683   75.69 -0.2493  0.0283  0.2776  1158.8114  0.147052 -401.922421 -401.913806 -401.912862 -401.955978  31.975 -1784.710897 -1795.303249 -1805.379161 -1662.890692
56763    gdb_56764               CC(C#N)C12CC1OC2       2.90030    1.271070    1.033980   3.3153   75.20 -0.2468  0.0292  0.2759  1178.2019  0.147033 -401.917567 -401.908947 -401.908003 -401.951255  31.900 -1781.664968 -1792.254183 -1802.330095 -1659.926967
56764    gdb_56765               CC(C#N)C12CCC1N2       2.62477    1.319600    1.083960   3.4153   79.02 -0.2673  0.0370  0.3043  1182.8613  0.159812 -382.050953 -382.042219 -382.041275 -382.084680  32.611 -1853.094945 -1864.501176 -1875.170084 -1724.643853
56765    gdb_56766               CC(C#N)C12CCC1O2       2.69451    1.305180    1.079000   2.1935   75.48 -0.2665  0.0295  0.2959  1170.7999  0.146778 -401.930819 -401.922116 -401.921172 -401.964584  32.139 -1789.980718 -1800.517849 -1810.593761 -1668.291035
56766    gdb_56767               CC(C#N)C12CN1CC2       2.88919    1.317970    1.044680   5.0944   79.06 -0.2446  0.0336  0.2782  1186.6670  0.159594 -382.042639 -382.033946 -382.033002 -382.076187  32.554 -1847.877836 -1859.309795 -1869.978703 -1719.314419
56767    gdb_56768               NC(C#N)C12CC1CC2       2.82558    1.297170    1.045330   4.4908   79.16 -0.2515  0.0224  0.2739  1188.4343  0.160382 -382.045946 -382.037202 -382.036257 -382.079563  32.971 -1849.953008 -1861.352964 -1872.021244 -1721.432890
56768    gdb_56769               NC(C#N)C12CC1CN2       2.89805    1.302280    1.068360   2.6818   76.09 -0.2340  0.0245  0.2585  1158.2203  0.149155 -398.086771 -398.078223 -398.077279 -398.120145  32.185 -1726.966891 -1737.600659 -1747.676571 -1604.671662
56769    gdb_56770               NC(C#N)C12CC1CO2       2.93413    1.330430    1.066430   3.6041   72.21 -0.2545  0.0152  0.2697  1133.8322  0.136279 -417.962513 -417.954043 -417.953099 -417.995945  31.438 -1661.264817 -1671.058977 -1680.541893 -1545.743547
56770    gdb_56771               NC(C#N)C12CC1OC2       2.90533    1.283110    1.043010   3.6489   71.68 -0.2465  0.0140  0.2605  1150.2383  0.136121 -417.957031 -417.948509 -417.947565 -417.990615  31.475 -1657.824812 -1667.586342 -1677.069258 -1542.398924
56771    gdb_56772               NC(C#N)C12CCC1N2       2.64708    1.314600    1.105050   2.5271   75.71 -0.2641  0.0239  0.2879  1155.4042  0.149049 -398.090904 -398.082271 -398.081327 -398.124526  32.119 -1729.560386 -1740.140815 -1750.216727 -1607.420779
56772    gdb_56773               NC(C#N)C12CCC1O2       2.70708    1.303740    1.100510   1.0988   72.21 -0.2667  0.0171  0.2838  1143.1970  0.135882 -417.970199 -417.961579 -417.960635 -418.003911  31.703 -1666.087851 -1675.787885 -1685.270801 -1550.742284
56773    gdb_56774               NC(C#N)C12CN1CC2       2.94030    1.318790    1.050150   4.0297   75.83 -0.2456  0.0211  0.2667  1162.1449  0.148855 -398.084741 -398.076174 -398.075230 -398.118222  32.053 -1725.693048 -1736.314893 -1746.390805 -1603.464963
56774    gdb_56775               OC(C#C)C12CC1CC2       2.95205    1.180630    1.089270   1.1635   81.31 -0.2520  0.0316  0.2837  1203.6977  0.157721 -385.818667 -385.809585 -385.808641 -385.852616  34.402 -1868.208500 -1879.396985 -1890.065893 -1740.256905
56775    gdb_56776               OC(C#C)C12CC1CO2       3.02291    1.265040    1.134400   1.9490   73.96 -0.2462  0.0365  0.2828  1130.5668  0.133948 -421.735487 -421.726885 -421.725941 -421.768896  32.528 -1679.679068 -1689.391025 -1698.873941 -1564.503556
56776    gdb_56777               OC(C#C)C12CC1OC2       3.04263    1.171410    1.086370   1.9586   73.78 -0.2367  0.0226  0.2594  1165.7874  0.133492 -421.730386 -421.721493 -421.720549 -421.764414  32.880 -1676.478145 -1686.007496 -1695.490412 -1561.691061
56777    gdb_56778               OC(C#C)C12CCC1N2       3.00206    1.278150    1.044250   2.9008   77.29 -0.2602  0.0385  0.2987  1176.2415  0.147076 -401.865770 -401.857225 -401.856281 -401.899032  32.846 -1749.161885 -1759.798162 -1769.874074 -1627.156565
56778    gdb_56779               OC(C#C)C12CCC1O2       3.06591    1.286480    1.051580   1.9930   73.59 -0.2637  0.0311  0.2947  1156.7658  0.133933 -421.744825 -421.736279 -421.735335 -421.778071  32.514 -1685.538747 -1695.285845 -1704.768761 -1570.260951
56779    gdb_56780               OC(C#C)C12CN1CC2       2.67138    1.476310    1.114880   2.3910   76.49 -0.2444  0.0328  0.2772  1115.5255  0.146960 -401.859179 -401.850711 -401.849767 -401.892249  32.766 -1745.025973 -1755.710569 -1765.786481 -1622.900171
56780    gdb_56781               OC(C#N)C12CC1CC2       2.86747    1.295070    1.051090   3.5434   75.67 -0.2717  0.0128  0.2845  1168.0182  0.147757 -401.926244 -401.917687 -401.916743 -401.959717  32.122 -1787.109864 -1797.738611 -1807.814523 -1665.236949
56781    gdb_56782               OC(C#N)C12CC1CN2       2.90420    1.311540    1.073960   3.7906   72.27 -0.2416  0.0103  0.2518  1136.0313  0.136350 -417.964014 -417.955605 -417.954661 -417.997323  31.412 -1662.206708 -1672.039146 -1681.522062 -1546.608255
56782    gdb_56783               OC(C#N)C12CC1CO2       2.91154    1.333740    1.092170   2.9489   68.61 -0.2573  0.0052  0.2625  1108.5402  0.123419 -437.839713 -437.831378 -437.830434 -437.873024  30.702 -1596.477650 -1605.467971 -1614.357891 -1487.618016
56783    gdb_56784               OC(C#N)C12CC1OC2       2.95862    1.279970    1.044860   2.4254   68.29 -0.2544  0.0038  0.2582  1131.1069  0.123472 -437.837423 -437.829083 -437.828139 -437.870888  30.623 -1595.040654 -1604.027838 -1612.917758 -1486.277657
56784    gdb_56785               OC(C#N)C12CCC1N2       2.66634    1.324410    1.102460   3.5742   72.00 -0.2702  0.0067  0.2770  1135.3386  0.136129 -417.968197 -417.959679 -417.958735 -418.001773  31.424 -1664.831578 -1674.595618 -1684.078534 -1549.400670
56785    gdb_56786               OC(C#N)C12CCC1O2       2.73090    1.313630    1.096570   2.3526   68.55 -0.2742 -0.0001  0.2741  1123.5665  0.123065 -437.847280 -437.838804 -437.837860 -437.880880  30.935 -1601.226010 -1610.127853 -1619.017773 -1492.547727
56786    gdb_56787               OC(C#N)C12CN1CC2       2.95184    1.325690    1.053940   4.4866   72.09 -0.2526  0.0052  0.2578  1141.1184  0.136009 -417.961319 -417.952873 -417.951929 -417.994792  31.295 -1660.515571 -1670.324792 -1679.807708 -1545.020029
56787    gdb_56788                CC(C#C)C1=CCCC1       2.86594    1.047570    0.950860   0.5845   90.86 -0.2321  0.0225  0.2546  1369.4707  0.181985 -349.942579 -349.933090 -349.932146 -349.977189  35.594 -2082.297628 -2095.008450 -2106.863350 -1941.645878
56788    gdb_56789                CC(C#C)C1=CCOC1       2.99599    1.048960    0.954920   1.7361   83.86 -0.2295  0.0120  0.2415  1321.0113  0.157733 -385.858360 -385.848991 -385.848047 -385.893186  34.008 -1893.116214 -1904.124605 -1914.793513 -1765.714945
56789    gdb_56790                CC(C#C)C1=NCCO1       2.94879    1.203150    0.959270   1.3282   78.68 -0.2463  0.0193  0.2656  1265.3981  0.146875 -401.934875 -401.925681 -401.924737 -401.969802  32.877 -1792.525894 -1802.754918 -1812.830830 -1671.565377
56790    gdb_56791                CC(C#N)C1=CCCC1       2.90053    1.046190    0.955500   3.9943   85.60 -0.2478  0.0049  0.2527  1342.8249  0.171786 -366.051596 -366.042464 -366.041520 -366.086048  33.489 -2002.102605 -2014.148268 -2025.410172 -1867.729083
56791    gdb_56792                CC(C#N)C1=CCOC1       3.03285    1.044400    0.960580   4.1004   78.70 -0.2425 -0.0061  0.2364  1295.3047  0.147434 -401.966089 -401.957054 -401.956109 -402.000827  31.951 -1812.112960 -1822.441758 -1832.517043 -1691.033844
56792    gdb_56793                CC(C#N)C1=NCCO1       2.99610    1.211890    0.955380   3.9944   73.59 -0.2612  0.0013  0.2625  1239.8949  0.136651 -418.042322 -418.033503 -418.032559 -418.077016  30.799 -1711.345682 -1720.920842 -1730.403758 -1596.616329
56793    gdb_56794                NC(C#C)C1=NCCO1       2.99354    1.210460    0.959240   2.4600   74.83 -0.2490  0.0161  0.2651  1238.7783  0.135967 -417.975941 -417.966754 -417.965810 -418.011022  32.413 -1669.691007 -1679.035244 -1688.518160 -1555.204500
56794    gdb_56795                NC(C#N)C1=CCCC1       2.97649    1.029100    0.966200   4.6205   82.29 -0.2481 -0.0041  0.2439  1319.0108  0.160912 -382.091272 -382.082264 -382.081320 -382.125579  33.021 -1878.395481 -1889.629774 -1900.298682 -1750.308344
56795    gdb_56796                NC(C#N)C1=CCOC1       3.07134    1.047750    0.964800   4.2052   75.40 -0.2468 -0.0153  0.2315  1268.4176  0.136603 -418.005400 -417.996522 -417.995578 -418.039852  31.458 -1688.176795 -1697.714932 -1707.197848 -1573.295585
56796    gdb_56797                NC(C#N)C1=NCCN1       2.99838    1.234040    0.928710   3.4111   73.47 -0.2356  0.0041  0.2397  1235.4100  0.138406 -414.203666 -414.194873 -414.193929 -414.237818  31.421 -1651.715385 -1661.306232 -1670.789148 -1536.285732
56797    gdb_56798                NC(C#N)C1=NCCO1       3.02656    1.186050    0.994160   3.2902   70.18 -0.2628 -0.0064  0.2564  1206.6531  0.125912 -434.082648 -434.073985 -434.073040 -434.117026  30.282 -1588.046439 -1596.830310 -1605.719602 -1479.496167
56798    gdb_56799                OC(C#C)C1=CCCC1       3.08907    1.104250    0.867350   1.5019   83.24 -0.2390  0.0113  0.2503  1347.3734  0.158492 -385.864556 -385.855392 -385.854448 -385.898812  34.243 -1897.004260 -1908.141290 -1918.810198 -1769.245310
56799    gdb_56800                OC(C#C)C1=CCOC1       3.23275    1.102560    0.868030   2.1029   76.08 -0.2350  0.0003  0.2353  1299.1880  0.134161 -421.780163 -421.771110 -421.770165 -421.814668  32.657 -1707.713660 -1717.142610 -1726.624899 -1593.225898
56800    gdb_56801                OC(C#C)C1=NCCN1       3.25848    1.171750    0.903370   1.8924   75.38 -0.2199  0.0106  0.2305  1265.7917  0.136049 -417.973374 -417.964530 -417.963586 -418.007402  32.532 -1668.080192 -1677.639664 -1687.122580 -1552.932918
56801    gdb_56802                OC(C#C)C1=NCCO1       3.01453    1.211260    0.980490   3.2822   71.30 -0.2592  0.0073  0.2665  1209.6918  0.123539 -437.856113 -437.847313 -437.846369 -437.890493  31.344 -1606.768797 -1615.467327 -1624.357247 -1498.579971
56802    gdb_56803                OC(C#N)C1=CCCC1       2.96371    1.044010    0.968180   3.6291   78.65 -0.2564 -0.0129  0.2435  1296.2678  0.148063 -401.970056 -401.961128 -401.960184 -402.004390  32.316 -1814.602288 -1824.998230 -1835.074142 -1693.269658
56803    gdb_56804                OC(C#N)C1=CCOC1       3.10504    1.041970    0.971440   2.8921   71.84 -0.2504 -0.0241  0.2262  1250.0617  0.123689 -437.883601 -437.874781 -437.873837 -437.918151  30.777 -1624.017765 -1632.703744 -1641.593664 -1515.935615
56804    gdb_56805                OC(C#N)C1=NCCN1       3.10569    1.189020    0.948880   5.4559   70.33 -0.2445 -0.0041  0.2404  1217.9464  0.125573 -434.082839 -434.074350 -434.073406 -434.116772  30.487 -1588.166293 -1597.059351 -1605.949271 -1479.336780
56805    gdb_56806                OC(C#N)C1=NCCO1       3.06072    1.216370    0.980810   5.2009   66.36 -0.2757 -0.0126  0.2632  1183.7845  0.113198 -453.961659 -453.953246 -453.952302 -453.995727  29.315 -1524.395691 -1532.447887 -1540.744811 -1422.388455
56806    gdb_56807               CC(C#C)C1C(C)C1C       2.22468    1.234140    0.922340   0.7560   91.67 -0.2522  0.0557  0.3078  1384.1718  0.202990 -351.116398 -351.105517 -351.104573 -351.152125  40.265 -2191.027995 -2204.642430 -2217.683322 -2037.706211
56807    gdb_56808               CC(C#C)C1C(C)C1O       2.25961    1.318030    0.978960   1.2597   84.58 -0.2510  0.0488  0.2997  1292.6122  0.179791 -387.042715 -387.032372 -387.031428 -387.077860  38.551 -2008.458016 -2020.632318 -2032.487218 -1867.885960
56808    gdb_56809               CC(C#C)C1C(C)N1C       2.32696    1.256950    0.945210   1.5099   88.44 -0.2156  0.0502  0.2658  1339.6010  0.190997 -367.148302 -367.137543 -367.136599 -367.183905  39.439 -2062.443870 -2075.245682 -2087.693578 -1915.421649
56809    gdb_56810               CC(C#C)C1C(O)C1O       2.46656    1.227640    0.955960   2.1910   77.45 -0.2353  0.0458  0.2811  1272.5710  0.156262 -422.963204 -422.953228 -422.952284 -422.998203  37.123 -1822.230915 -1832.857780 -1843.526688 -1694.682181
56810    gdb_56811               CC(C#C)N1C(C)C1C       2.26554    1.325110    0.972270   1.5139   88.72 -0.2185  0.0529  0.2715  1314.7202  0.190700 -367.150872 -367.140155 -367.139211 -367.186306  39.590 -2064.056569 -2076.884735 -2089.332631 -1916.928298
56811    gdb_56812               CC(C#N)C1C(C)C1C       2.21993    1.248380    0.930200   4.1319   86.40 -0.2772  0.0378  0.3151  1353.0750  0.192847 -367.225960 -367.215460 -367.214516 -367.261514  38.126 -2111.174964 -2124.139300 -2136.587196 -1964.121995
56812    gdb_56813               CC(C#N)C1C(C)C1O       2.39264    1.230860    0.947320   5.3252   79.52 -0.2633  0.0429  0.3061  1299.3186  0.169374 -403.149613 -403.139502 -403.138558 -403.184727  36.724 -1926.933302 -1938.364006 -1949.625910 -1792.719167
56813    gdb_56814               CC(C#N)C1C(C)N1C       2.32136    1.269220    0.952650   4.4744   83.20 -0.2292  0.0318  0.2610  1310.1720  0.180730 -383.256856 -383.246435 -383.245491 -383.292379  37.368 -1981.958311 -1994.083040 -2005.937940 -1841.263263
56814    gdb_56815               CC(C#N)C1C(O)C1O       2.45102    1.251470    0.968520   4.3062   72.28 -0.2539  0.0331  0.2870  1237.3006  0.146027 -439.072913 -439.063280 -439.062335 -439.107893  35.012 -1742.470129 -1752.423049 -1762.498333 -1621.286846
56815    gdb_56816               CC(C#N)N1C(C)C1C       2.26432    1.339440    0.980200   4.4885   83.48 -0.2366  0.0345  0.2711  1285.0109  0.180493 -383.259395 -383.249044 -383.248100 -383.294683  37.498 -1983.551556 -1995.720211 -2007.575111 -1842.709044
56816    gdb_56817               CC1C(C(N)C#N)N1C       2.33494    1.272160    0.953520   2.3693   80.42 -0.2301  0.0230  0.2530  1286.6482  0.170012 -399.299258 -399.288981 -399.288037 -399.334725  36.838 -1859.961776 -1871.287686 -1882.549590 -1725.608962
56817    gdb_56818               CC1C(C(O)C#C)N1C       2.37537    1.250680    0.947520   1.3323   81.88 -0.2202  0.0278  0.2480  1299.2484  0.167404 -403.070267 -403.059712 -403.058768 -403.105989  38.192 -1877.142973 -1888.295063 -1899.556967 -1743.310363
56818    gdb_56819               CC1C(C(O)C#N)N1C       2.36911    1.262470    0.952980   2.8843   76.82 -0.2369  0.0076  0.2445  1270.3155  0.157096 -419.176529 -419.166352 -419.165407 -419.212079  36.135 -1795.219163 -1805.719271 -1816.387551 -1667.655996
56819    gdb_56820               CC1C(C)C1C(N)C#N       2.25007    1.247330    0.932350   4.8202   82.88 -0.2550  0.0242  0.2792  1328.6924  0.181970 -383.265583 -383.255191 -383.254247 -383.301038  37.694 -1987.434582 -1999.577509 -2011.432409 -1846.696864
56820    gdb_56821               CC1C(C)C1C(O)C#C       2.30083    1.221370    0.925910   1.4380   84.82 -0.2587  0.0337  0.2925  1343.0309  0.179396 -387.038294 -387.027594 -387.026650 -387.074216  39.028 -2005.683799 -2017.634080 -2029.488980 -1865.599317
56821    gdb_56822               CC1C(C)C1C(O)C#N       2.30241    1.228840    0.930870   3.8430   79.67 -0.2813  0.0140  0.2953  1314.4526  0.169174 -403.145546 -403.135256 -403.134312 -403.181186  36.934 -1924.381223 -1935.699603 -1946.961507 -1790.497158
56822    gdb_56823               CC1C(O)C1C(N)C#N       2.44920    1.222650    0.952010   4.2288   76.41 -0.2615  0.0321  0.2936  1274.6608  0.158561 -419.192238 -419.182211 -419.181267 -419.227399  36.223 -1805.076702 -1815.670936 -1826.339844 -1677.269434
56823    gdb_56824               CC1C(O)C1C(O)C#C       2.49108    1.203080    0.946600   2.1603   77.95 -0.2524  0.0358  0.2882  1287.4365  0.155931 -422.962407 -422.952106 -422.951162 -422.997808  37.614 -1821.730791 -1832.153715 -1842.822623 -1694.434315
56824    gdb_56825               CC1C(O)C1C(O)C#N       2.50023    1.209730    0.952850   5.0901   72.75 -0.2704  0.0158  0.2862  1257.7393  0.145625 -439.069779 -439.059839 -439.058894 -439.105008  35.559 -1740.503516 -1750.263791 -1760.339075 -1619.476482
56825    gdb_56826               NC(C#N)C1C(O)C1O       2.27661    1.410060    1.045610   1.7517   68.53 -0.2579  0.0176  0.2755  1157.9906  0.135520 -455.117485 -455.108227 -455.107283 -455.151642  34.220 -1621.835289 -1631.134344 -1640.617260 -1506.512940
56826    gdb_56827               OC(C#C)C1C(O)C1O       2.53361    1.225640    0.960570   2.5820   70.51 -0.2381  0.0344  0.2725  1231.5532  0.132594 -458.882495 -458.872712 -458.871768 -458.917517  35.884 -1635.252058 -1644.222300 -1653.705216 -1520.832695
56827    gdb_56828               OC(C#N)C1C(O)C1O       2.45975    1.282830    0.985370   4.4018   65.46 -0.2578  0.0174  0.2752  1185.2410  0.122199 -474.990005 -474.980582 -474.979638 -475.024753  33.884 -1554.111380 -1562.418344 -1571.308264 -1445.897453
56828    gdb_56829               CC(C#C)C1C2CC1C2       2.98325    1.157840    0.984200   0.6508   88.87 -0.2561  0.0576  0.3137  1292.0678  0.182212 -349.870115 -349.861350 -349.860406 -349.903879  34.199 -2036.825816 -2049.990954 -2061.845854 -1895.643193
56829    gdb_56830               CC(C#C)C1C2CC1O2       3.03756    1.144730    0.975260   1.7938   81.11 -0.2374  0.0496  0.2870  1261.9953  0.157521 -385.781016 -385.772339 -385.771395 -385.814770  33.205 -1844.582158 -1856.024785 -1866.693693 -1716.508199
56830    gdb_56831               CC(C#N)C1C2CC1C2       3.01445    1.158600    0.987870   4.0614   83.61 -0.3051  0.0389  0.3440  1265.1626  0.172089 -365.979309 -365.970919 -365.969975 -366.012892  32.058 -1956.741862 -1969.253136 -1980.515040 -1821.823034
56831    gdb_56832               CC(C#N)C1C2CC1O2       3.07463    1.143150    0.977650   3.8241   75.99 -0.2521  0.0301  0.2822  1236.3278  0.147300 -401.889070 -401.880752 -401.879808 -401.922685  31.105 -1763.782844 -1774.561567 -1784.637479 -1641.999035
56832    gdb_56833               CC(C#N)C1C2CN1C2       3.08493    1.185250    1.005570   5.3993   80.27 -0.2430  0.0358  0.2789  1230.3420  0.160421 -382.001135 -381.992847 -381.991903 -382.034652  31.282 -1821.833702 -1833.519802 -1844.188710 -1693.250833
56833    gdb_56834               CC(C#N)N1C2CC1C2       3.02488    1.245560    1.048840   4.4085   80.85 -0.2379  0.0328  0.2708  1197.6066  0.159471 -382.004541 -381.996242 -381.995297 -382.037875  31.697 -1823.970998 -1835.650195 -1846.318476 -1695.273294
56834    gdb_56835               NC(C#N)C1C2CC1C2       3.08716    1.154860    0.991390   2.9341   80.36 -0.2678  0.0275  0.2953  1241.5571  0.161320 -382.021152 -382.012886 -382.011942 -382.054664  31.552 -1834.394550 -1846.094455 -1856.763363 -1705.808543
56835    gdb_56836               NC(C#N)C1C2CC1O2       3.16861    1.134110    0.978660   2.8589   72.75 -0.2513  0.0184  0.2697  1214.6231  0.136571 -417.930904 -417.922724 -417.921780 -417.964426  30.581 -1641.429885 -1651.406023 -1660.888939 -1525.965091
56836    gdb_56837               NC(C#N)C1C2CN1C2       3.12802    1.191600    1.013600   4.3166   76.92 -0.2431  0.0223  0.2654  1203.4026  0.149657 -398.042611 -398.034440 -398.033496 -398.076114  30.779 -1699.256094 -1710.126432 -1720.202344 -1577.041814
56837    gdb_56838               OC(C#C)C1C2CC1C2       3.10858    1.149180    0.987680   1.3999   81.79 -0.2612  0.0320  0.2932  1249.9606  0.158686 -385.791452 -385.782919 -385.781975 -385.825057  32.931 -1851.130842 -1862.663830 -1873.332738 -1722.963384
56838    gdb_56839               OC(C#C)C1C2CC1O2       3.17780    1.132640    0.976780   1.2635   74.09 -0.2398  0.0235  0.2634  1221.3464  0.133954 -421.701898 -421.693449 -421.692505 -421.735535  31.947 -1658.601668 -1668.409634 -1677.892550 -1543.569229
56839    gdb_56840               OC(C#C)C1C2CN1C2       3.13251    1.189530    1.011080   1.1734   78.41 -0.2332  0.0261  0.2592  1210.0407  0.146945 -401.813747 -401.805276 -401.804332 -401.847412  32.189 -1716.516984 -1727.199697 -1737.275609 -1594.764550
56840    gdb_56841               OC(C#N)C1C2CC1C2       3.12848    1.152330    0.991900   3.6468   76.64 -0.2945  0.0117  0.3062  1222.6957  0.148433 -401.898236 -401.890089 -401.889145 -401.931634  30.849 -1769.534592 -1780.420618 -1790.496530 -1647.614613
56841    gdb_56842               OC(C#N)C1C2CC1O2       3.19881    1.134610    0.980220   2.5920   69.08 -0.2561  0.0023  0.2583  1194.8576  0.123638 -437.807395 -437.799332 -437.798388 -437.840817  29.885 -1576.197814 -1585.358818 -1594.248738 -1467.407834
56842    gdb_56843               OC(C#N)C1C2CN1C2       3.16571    1.189850    1.014590   4.5455   73.26 -0.2485  0.0050  0.2535  1184.3146  0.136696 -417.919170 -417.911106 -417.910161 -417.952591  30.103 -1634.066694 -1644.115623 -1653.597912 -1518.538522
56843    gdb_56844               CC(C#C)C1C2CCC12       2.80513    1.189990    1.000660   0.8719   87.95 -0.2457  0.0581  0.3038  1281.8813  0.181785 -349.891975 -349.882855 -349.881910 -349.926023  35.134 -2050.543162 -2063.485535 -2075.339808 -1909.538752
56844    gdb_56845               CC(C#C)C1C2COC12       3.02834    1.168360    1.002930   1.9482   80.89 -0.2390  0.0569  0.2959  1242.9840  0.157624 -385.806963 -385.798089 -385.797145 -385.840825  33.548 -1860.864134 -1872.183142 -1882.852050 -1732.857946
56845    gdb_56846               CC(C#C)N1C2CCC12       2.79718    1.294240    1.060720   1.3381   84.93 -0.2374  0.0527  0.2900  1211.8315  0.169581 -365.927612 -365.918668 -365.917723 -365.961456  34.343 -1924.301529 -1936.465164 -1947.726440 -1789.546481
56846    gdb_56847               CC(C#N)C1C2CCC12       2.82123    1.193890    1.006210   4.2415   82.71 -0.2676  0.0394  0.3071  1253.8947  0.171606 -366.001422 -365.992670 -365.991725 -366.035280  33.010 -1970.617968 -1982.902085 -1994.163361 -1835.871706
56847    gdb_56848               CC(C#N)C1C2CCN12       2.82406    1.248720    1.037600   4.9429   78.94 -0.2437  0.0316  0.2753  1208.6632  0.159876 -382.036169 -382.027527 -382.026583 -382.070040  32.193 -1843.817852 -1855.281814 -1865.950722 -1715.457121
56848    gdb_56849               CC(C#N)C1C2COC12       3.04987    1.172610    1.009700   4.9200   75.62 -0.2538  0.0378  0.2916  1213.4548  0.147450 -401.915952 -401.907448 -401.906504 -401.949633  31.417 -1780.651541 -1791.313547 -1801.389459 -1658.909148
56849    gdb_56850               CC(C#N)N1C2CCC12       2.84527    1.287050    1.063250   4.4846   79.72 -0.2571  0.0332  0.2904  1187.6129  0.159302 -382.035725 -382.027128 -382.026184 -382.069442  32.279 -1843.539238 -1855.031438 -1865.700346 -1715.081871
56850    gdb_56851               NC(C#N)C1C2CCC12       2.87979    1.190860    1.008870   4.9068   79.13 -0.2516  0.0245  0.2762  1229.7911  0.160709 -382.040845 -382.032186 -382.031242 -382.074599  32.591 -1846.752084 -1858.205379 -1868.874287 -1718.317935
56851    gdb_56852               NC(C#N)C1C2CCN12       2.86626    1.253370    1.045370   3.8445   75.62 -0.2438  0.0196  0.2634  1182.0684  0.149076 -398.076944 -398.068415 -398.067471 -398.110850  31.707 -1720.800360 -1731.446051 -1741.521963 -1598.838966
56852    gdb_56853               NC(C#N)C1C2COC12       3.10321    1.174750    1.014460   5.6431   72.10 -0.2476  0.0219  0.2695  1188.3875  0.136477 -417.955120 -417.946686 -417.945742 -417.988740  31.040 -1656.625643 -1666.442393 -1675.925309 -1541.222345
56853    gdb_56854               OC(C#C)C1C2CCC12       3.01736    1.157960    0.999170   1.5667   81.09 -0.2486  0.0336  0.2821  1245.9523  0.158264 -385.812927 -385.804014 -385.803069 -385.847179  33.858 -1864.606598 -1875.901132 -1886.569413 -1736.845138
56854    gdb_56855               OC(C#C)C1C2CCN12       2.88985    1.244800    1.039660   0.2382   77.04 -0.2333  0.0243  0.2576  1190.4499  0.146653 -401.848129 -401.839388 -401.838443 -401.881976  32.983 -1738.091998 -1748.605284 -1758.680569 -1616.453771
56855    gdb_56856               OC(C#C)C1C2COC12       3.33181    1.140270    1.008780   2.5261   74.11 -0.2400  0.0299  0.2699  1200.6788  0.134269 -421.728362 -421.719770 -421.718826 -421.762119  32.192 -1675.208067 -1684.926298 -1694.409214 -1560.250928
56856    gdb_56857               OC(C#N)C1C2CCC12       3.02730    1.162360    1.004820   4.0027   75.92 -0.2709  0.0133  0.2842  1217.5710  0.147987 -401.920121 -401.911586 -401.910642 -401.954069  31.798 -1783.267626 -1793.910179 -1803.986091 -1661.692778
56857    gdb_56858               OC(C#N)C1C2CCN12       2.92797    1.239450    1.042280   3.8824   72.02 -0.2492  0.0028  0.2520  1166.9161  0.136224 -417.953599 -417.945202 -417.944258 -417.987374  30.988 -1655.671201 -1665.511170 -1674.994086 -1540.365168
56858    gdb_56859               OC(C#N)C1C2COC12       3.34698    1.144850    1.015210   4.5823   68.94 -0.2580  0.0090  0.2670  1171.1887  0.123959 -437.835099 -437.826882 -437.825938 -437.868608  30.132 -1593.582323 -1602.646691 -1611.536611 -1484.846936
56859    gdb_56860              CC(C#C)C1CC(=N)O1       2.60278    1.259210    1.051250   2.8301   78.47 -0.2602  0.0302  0.2904  1210.1633  0.145959 -401.919390 -401.910301 -401.909357 -401.953489  33.775 -1782.808917 -1793.103830 -1803.179742 -1661.328822
56860    gdb_56861              CC(C#C)C1CC(=O)C1       3.33066    0.957220    0.773640   2.6199   82.05 -0.2425 -0.0208  0.2217  1444.4741  0.156157 -385.869501 -385.859987 -385.859043 -385.904355  35.304 -1900.107292 -1911.024694 -1921.693602 -1772.723593
56861    gdb_56862              CC(C#C)C1CC(=O)N1       2.64658    1.202320    1.007080   3.9633   77.77 -0.2478  0.0366  0.2844  1235.7586  0.145825 -401.941049 -401.931725 -401.930781 -401.975585  34.386 -1796.400135 -1806.547583 -1816.623495 -1675.194261
56862    gdb_56863              CC(C#C)C1CC(=O)O1       2.60727    1.271110    1.057880   4.0574   73.47 -0.2745  0.0123  0.2868  1183.6227  0.133970 -421.824428 -421.815523 -421.814579 -421.858387  32.736 -1735.490346 -1745.012168 -1754.495084 -1620.659964
56863    gdb_56864              CC(C#C)N1CC(=O)C1       2.85931    1.124870    0.960290   2.6537   78.32 -0.2379 -0.0226  0.2153  1267.7872  0.144654 -401.902330 -401.893086 -401.892142 -401.936566  34.158 -1772.103614 -1782.301263 -1792.377175 -1650.709488
56864    gdb_56865              CC(C#N)C1CC(=N)O1       2.66707    1.248050    1.052340   5.0048   73.69 -0.2746  0.0187  0.2933  1190.0933  0.135571 -418.026041 -418.017263 -418.016319 -418.060046  31.787 -1701.129208 -1710.730096 -1720.213012 -1585.967502
56865    gdb_56866              CC(C#N)C1CC(=O)C1       3.37249    0.955690    0.774920   3.3352   76.87 -0.2547 -0.0325  0.2222  1417.9690  0.145920 -401.977288 -401.968125 -401.967181 -402.011989  33.234 -1819.140433 -1829.388910 -1839.464822 -1698.038099
56866    gdb_56867              CC(C#N)C1CC(=O)N1       2.73669    1.177870    0.999230   6.0867   73.02 -0.2595  0.0206  0.2801  1222.6268  0.135577 -418.047876 -418.038939 -418.037995 -418.082080  32.295 -1714.830867 -1724.331981 -1733.814897 -1599.794035
56867    gdb_56868              CC(C#N)C1CC(=O)O1       2.67042    1.257340    1.056880   5.8409   68.69 -0.2874 -0.0002  0.2872  1165.1710  0.123574 -437.930381 -437.921784 -437.920840 -437.964237  30.759 -1653.372636 -1662.198550 -1671.088470 -1544.854994
56868    gdb_56869              CC(C#N)N1CC(=O)C1       2.92272    1.121000    0.963700   3.8501   73.38 -0.2571 -0.0347  0.2224  1244.4536  0.134286 -418.009332 -418.000396 -417.999451 -418.043441  32.212 -1690.644160 -1700.145902 -1709.628190 -1575.547715
56869    gdb_56870              NC(C#N)C1CC(=N)O1       2.67685    1.265830    1.065140   3.8901   70.15 -0.2761  0.0150  0.2911  1156.6314  0.124917 -434.068677 -434.060093 -434.059149 -434.102463  31.215 -1579.279511 -1588.112955 -1597.002875 -1470.357753
56870    gdb_56871              NC(C#N)C1CC(=O)N1       3.27829    1.026780    0.822690   3.7027   70.27 -0.2622  0.0076  0.2699  1323.7215  0.124560 -434.089107 -434.080228 -434.079283 -434.123358  31.989 -1592.099520 -1600.747849 -1609.637141 -1483.469554
56871    gdb_56872              NC(C#N)C1CC(=O)O1       2.67781    1.277320    1.071240   5.8530   65.17 -0.2766 -0.0046  0.2720  1130.6261  0.112738 -453.969913 -453.961494 -453.960550 -454.003558  30.253 -1529.575150 -1537.623581 -1545.920505 -1427.302478
56872    gdb_56873              OC(C#C)C1CC(=N)O1       3.39034    1.039560    0.840910   3.0095   72.80 -0.2627  0.0133  0.2760  1319.9850  0.122138 -437.839461 -437.830472 -437.829528 -437.873727  32.733 -1596.319518 -1604.899448 -1613.789368 -1488.059155
56873    gdb_56874              OC(C#C)C1CC(=O)C1       3.74703    0.939200    0.852960   3.1868   74.77 -0.2418 -0.0183  0.2235  1342.4004  0.132646 -421.791946 -421.782642 -421.781698 -421.826544  34.024 -1715.107599 -1724.379044 -1733.861960 -1600.678195
56874    gdb_56875              OC(C#C)C1CC(=O)N1       3.34592    1.014240    0.820240   4.1359   71.82 -0.2525  0.0143  0.2667  1333.9313  0.122118 -437.863455 -437.854283 -437.853339 -437.898033  33.262 -1611.375969 -1619.841065 -1628.730985 -1503.311389
56875    gdb_56876              OC(C#C)C1CC(=O)O1       3.42057    1.035720    0.840090   3.9961   67.71 -0.2784  0.0045  0.2830  1297.7200  0.110101 -457.744082 -457.735258 -457.734314 -457.778228  31.725 -1548.739275 -1556.534192 -1564.831116 -1447.141176
56876    gdb_56877              OC(C#N)C1CC(=N)O1       3.39532    1.044810    0.846040   2.8950   67.72 -0.2805 -0.0082  0.2724  1290.7122  0.111763 -453.943222 -453.934620 -453.933676 -453.977282  30.704 -1512.826308 -1520.759904 -1529.056828 -1410.814052
56877    gdb_56878              OC(C#N)C1CC(=O)C1       3.52053    0.952370    0.782980   2.2069   69.97 -0.2581 -0.0363  0.2218  1367.8623  0.122200 -437.896749 -437.887796 -437.886852 -437.931639  32.031 -1632.268253 -1640.870774 -1649.760694 -1524.399456
56878    gdb_56879              OC(C#N)C1CC(=O)N1       3.37940    1.014540    0.820800   2.8727   66.83 -0.2666 -0.0068  0.2599  1308.5032  0.111754 -453.967915 -453.959132 -453.958188 -454.002214  31.228 -1528.321387 -1536.141404 -1544.438328 -1426.459106
56879    gdb_56880              OC(C#N)C1CC(=O)O1       3.44183    1.037580    0.843710   4.4556   62.70 -0.2949 -0.0142  0.2807  1270.3786  0.099731 -473.847034 -473.838605 -473.837661 -473.880946  29.698 -1464.738410 -1471.892013 -1479.595941 -1369.370848
56880    gdb_56881               CC(C#C)C1CC(C)C1       3.12898    0.910240    0.755120   0.7130   92.36 -0.2548  0.0573  0.3121  1587.5714  0.203853 -351.123397 -351.113158 -351.112214 -351.158638  38.644 -2195.419930 -2209.437226 -2222.478118 -2041.793177
56881    gdb_56882               CC(C#C)C1CC(C)O1       2.31740    1.314430    1.052220   1.4025   83.93 -0.2436  0.0520  0.2957  1264.5151  0.180131 -387.050986 -387.041090 -387.040146 -387.085778  36.878 -2013.648143 -2026.102942 -2037.957842 -1872.854576
56882    gdb_56883               CC(C#C)C1CC(O)C1       3.19817    0.909240    0.755030   1.0934   84.95 -0.2544  0.0552  0.3096  1525.6620  0.180355 -387.047724 -387.037752 -387.036808 -387.082734  37.441 -2011.601209 -2024.008317 -2035.863217 -1870.944439
56883    gdb_56884               CC(C#C)N1CC(O)C1       3.01603    1.050680    0.904900   1.4030   81.02 -0.2268  0.0437  0.2705  1346.3311  0.168967 -403.082445 -403.072782 -403.071838 -403.116980  36.166 -1884.784777 -1896.496605 -1907.758509 -1750.207315
56884    gdb_56885               CC(C#N)C1CC(C)C1       3.16484    0.909070    0.756230   4.0995   87.09 -0.2968  0.0386  0.3355  1560.1891  0.193696 -367.232694 -367.222813 -367.221868 -367.267794  36.531 -2115.400610 -2128.753374 -2141.200643 -1968.062752
56885    gdb_56886               CC(C#N)C1CC(C)O1       2.35902    1.334710    1.073520   3.6624   78.84 -0.2586  0.0345  0.2931  1228.0520  0.169939 -403.160333 -403.150794 -403.149850 -403.194956  34.769 -1933.660198 -1945.449837 -1956.711741 -1799.137956
56886    gdb_56887               CC(C#N)C1CC(O)C1       3.22982    0.909140    0.756910   3.3160   79.74 -0.2676  0.0367  0.3043  1497.3346  0.170189 -403.156857 -403.147248 -403.146304 -403.191718  35.323 -1931.478977 -1943.224691 -1954.486595 -1797.106082
56887    gdb_56888               CC(C#N)N1CC(C)C1       3.00561    1.052980    0.910730   3.1612   83.38 -0.2338  0.0326  0.2664  1376.4188  0.182107 -383.267767 -383.258058 -383.257114 -383.302475  35.528 -1988.805062 -2001.376577 -2013.231477 -1847.598594
56888    gdb_56889               CC(C#N)N1CC(O)C1       3.04944    1.054010    0.910280   3.1577   75.98 -0.2452  0.0255  0.2707  1318.7803  0.158616 -419.190772 -419.181408 -419.180464 -419.225230  34.213 -1804.156773 -1815.167046 -1825.835954 -1675.908367
56889    gdb_56890               CC1CC(C1)C(N)C#N       2.96734    1.009500    0.880730   2.6686   82.50 -0.2672  0.0281  0.2953  1405.9715  0.183124 -383.273151 -383.263453 -383.262509 -383.307965  35.877 -1992.183570 -2004.761988 -2016.616888 -1851.043618
56890    gdb_56891               CC1CC(C1)C(O)C#C       3.30218    0.935440    0.780570   1.3350   84.97 -0.2617  0.0338  0.2955  1504.5276  0.180254 -387.044311 -387.034301 -387.033357 -387.079417  37.365 -2009.459521 -2021.842783 -2033.697683 -1868.862992
56891    gdb_56892               CC1CC(C1)C(O)C#N       3.31229    0.937940    0.782980   3.6199   79.79 -0.2946  0.0136  0.3082  1475.7860  0.169944 -403.151229 -403.141572 -403.140628 -403.186199  35.324 -1927.947356 -1939.662949 -1950.924853 -1793.642860
56892    gdb_56893               CC1CC(O1)C(N)C#N       2.78762    1.161090    0.988940   2.5822   75.42 -0.2600  0.0277  0.2877  1272.6147  0.159188 -419.202880 -419.193459 -419.192515 -419.237564  34.227 -1811.754652 -1822.729157 -1833.398065 -1683.648063
56893    gdb_56894               CC1CC(O1)C(O)C#C       3.33804    0.983910    0.802260   1.1684   78.04 -0.2425  0.0278  0.2703  1437.1437  0.156316 -422.970903 -422.961068 -422.960124 -423.006170  35.784 -1827.062107 -1837.777451 -1848.446359 -1699.681545
56894    gdb_56895               CC1CC(O1)C(O)C#N       3.35268    0.988330    0.805950   4.5745   72.87 -0.2625  0.0070  0.2695  1407.5766  0.146018 -439.076567 -439.067111 -439.066167 -439.111645  33.724 -1744.763047 -1754.827036 -1764.902948 -1623.641259
56895    gdb_56896               CN1CC(C1)C(O)C#N       3.37990    0.929920    0.777120   3.1173   77.11 -0.2261  0.0074  0.2335  1462.5055  0.158413 -419.184270 -419.174773 -419.173828 -419.219119  34.179 -1800.076710 -1811.003524 -1821.671805 -1672.073659
56896    gdb_56897               NC(C#N)C1CC(O)C1       2.60747    1.127900    0.982590   4.6451   75.55 -0.2561  0.0288  0.2849  1269.9334  0.159382 -419.195475 -419.186128 -419.185184 -419.229809  34.716 -1807.107948 -1818.128889 -1828.797797 -1678.781730
56897    gdb_56898               OC(C#C)C1CC(O)C1       2.87110    1.157180    1.098280   2.7427   76.96 -0.2568  0.0444  0.3012  1198.5558  0.157873 -422.970875 -422.961832 -422.960887 -423.004421  35.065 -1827.044537 -1838.256868 -1848.925148 -1698.584032
56898    gdb_56899               OC(C#N)C1CC(O)C1       2.67346    1.117440    0.983620   3.7863   72.16 -0.2731  0.0157  0.2888  1252.8556  0.146757 -439.075302 -439.066140 -439.065196 -439.109515  33.832 -1743.969248 -1754.217725 -1764.293637 -1622.304665
56899    gdb_56900               CC(C#C)C1CC1(C)C       2.25855    1.157670    0.938560   0.5749   91.86 -0.2542  0.0555  0.3097  1404.5710  0.202490 -351.121626 -351.110852 -351.109908 -351.157040  40.574 -2194.308612 -2207.990190 -2221.031082 -2040.790417
56900    gdb_56901               CC(C#C)C1CC1(C)O       2.30070    1.168160    0.940280   1.7121   84.85 -0.2469  0.0543  0.3011  1355.0720  0.178652 -387.045979 -387.035475 -387.034530 -387.081192  39.486 -2010.506206 -2022.579479 -2034.433751 -1869.976820
56901    gdb_56902               CC(C#C)C1OC1(C)C       2.41833    1.102650    0.929760   1.2558   84.74 -0.2566  0.0490  0.3056  1389.5497  0.178206 -387.052904 -387.042235 -387.041291 -387.088605  39.160 -2014.851705 -2026.821440 -2038.676340 -1874.628544
56902    gdb_56903               CC(C#C)N1CC1(C)C       2.25513    1.266330    1.001000   1.2157   88.84 -0.2265  0.0491  0.2756  1324.4151  0.190274 -367.157445 -367.146823 -367.145879 -367.192571  39.833 -2068.181185 -2081.068965 -2093.516861 -1920.859642
56903    gdb_56904               CC(C#N)C1CC1(C)C       2.28609    1.160440    0.943250   3.9012   86.73 -0.2761  0.0371  0.3132  1377.0116  0.192269 -367.231068 -367.220639 -367.219695 -367.266379  38.483 -2114.380280 -2127.389169 -2139.837065 -1967.174827
56904    gdb_56905               CC(C#N)C1CC1(C)O       2.33152    1.169100    0.943840   4.8271   79.73 -0.2618  0.0356  0.2974  1328.6564  0.168422 -403.154856 -403.144698 -403.143754 -403.189981  37.392 -1930.223332 -1941.624543 -1952.886447 -1796.016099
56905    gdb_56906               CC(C#N)C1NC1(C)C       2.37171    1.124960    0.934460   3.5329   83.37 -0.2578  0.0374  0.2951  1372.4988  0.180900 -383.276777 -383.266467 -383.265523 -383.312230  37.663 -1994.458918 -2006.653300 -2018.508200 -1853.719944
56906    gdb_56907               CC(C#N)C1OC1(C)C       2.44535    1.103960    0.932600   2.4778   79.74 -0.2769  0.0292  0.3061  1362.7380  0.167932 -403.160947 -403.150635 -403.149691 -403.196503  37.095 -1934.045489 -1945.350064 -1956.611968 -1800.108713
56907    gdb_56908               CC(C#N)N1CC1(C)C       2.28173    1.269500    1.007620   4.1052   83.75 -0.2446  0.0304  0.2749  1297.2801  0.179962 -383.265737 -383.255444 -383.254500 -383.300806  37.796 -1987.531219 -1999.736269 -2011.591169 -1846.551282
56908    gdb_56909               CC1(C)CC1C(N)C#N       2.52789    1.172760    0.945930   2.5705   83.30 -0.2653  0.0251  0.2904  1331.5285  0.181614 -383.270876 -383.260656 -383.259712 -383.305926  37.853 -1990.755987 -2003.006845 -2014.861746 -1849.764128
56909    gdb_56910               CC1(C)CC1C(O)C#C       2.94891    0.994100    0.883910   1.3357   85.72 -0.2578  0.0337  0.2915  1416.7082  0.178877 -387.043241 -387.032635 -387.031691 -387.078733  39.351 -2008.788086 -2020.797353 -2032.652253 -1868.433775
56910    gdb_56911               CC1(C)CC1C(O)C#N       2.95016    0.994480    0.885720   3.8915   80.47 -0.2827  0.0139  0.2966  1389.5929  0.168609 -403.150353 -403.140121 -403.139177 -403.185624  37.292 -1927.397659 -1938.752434 -1950.014338 -1793.282043
56911    gdb_56912               CC1(C)NC1C(N)C#N       2.93697    0.996330    0.885900   5.6420   80.31 -0.2567  0.0233  0.2800  1392.1436  0.169907 -399.314818 -399.304594 -399.303650 -399.350093  37.282 -1869.725816 -1881.084984 -1892.346888 -1735.252520
56912    gdb_56913               CC1(C)NC1C(O)C#C       3.00642    0.996030    0.884530   2.3082   82.27 -0.2429  0.0305  0.2734  1399.9354  0.167397 -403.087528 -403.076983 -403.076039 -403.123162  38.609 -1887.974406 -1899.132771 -1910.394675 -1754.086575
56913    gdb_56914               CC1(C)NC1C(O)C#N       3.00823    0.997450    0.886730   4.5129   77.03 -0.2616  0.0102  0.2718  1372.4359  0.157172 -419.194084 -419.183963 -419.183019 -419.229416  36.501 -1806.235083 -1816.770332 -1827.439240 -1678.535119
56914    gdb_56915               CC1(C)OC1C(N)C#N       2.57914    1.244100    0.940210   4.6716   76.18 -0.2636  0.0207  0.2844  1284.3233  0.157156 -419.195196 -419.185066 -419.184121 -419.230751  36.473 -1806.932873 -1817.462474 -1828.130755 -1679.372844
56915    gdb_56916               CC1(C)OC1C(O)C#C       3.03566    0.997270    0.891710   1.4289   78.50 -0.2577  0.0231  0.2808  1382.5261  0.154361 -422.971522 -422.960949 -422.960005 -423.007487  38.041 -1827.450535 -1837.702777 -1848.371685 -1700.507974
56916    gdb_56917               CC1(C)OC1C(O)C#N       3.04121    0.997530    0.894500   4.4276   73.27 -0.2791  0.0019  0.2810  1355.5931  0.144095 -439.076644 -439.066490 -439.065546 -439.112427  35.946 -1744.811365 -1754.437353 -1764.513265 -1624.131971
56917    gdb_56918               CC1(O)CC1C(N)C#N       2.54540    1.192310    0.952620   1.6265   76.04 -0.2599  0.0229  0.2828  1274.5591  0.157867 -419.195628 -419.185722 -419.184778 -419.230305  36.725 -1807.203957 -1817.874120 -1828.543028 -1679.092975
56918    gdb_56919               CC1(O)CC1C(O)C#C       3.02268    1.001500    0.885530   1.5334   78.40 -0.2513  0.0321  0.2835  1364.4996  0.155062 -422.967714 -422.957394 -422.956450 -423.002930  38.243 -1825.060981 -1835.471983 -1846.140891 -1697.648416
56919    gdb_56920               CC1(O)CC1C(O)C#N       3.02456    1.000960    0.887170   4.3080   73.22 -0.2689  0.0122  0.2812  1337.8491  0.144771 -439.074518 -439.064566 -439.063622 -439.109502  36.197 -1743.477281 -1753.230026 -1763.305938 -1622.296508
56920    gdb_56921                CC(C#C)C1CC1C#C       2.11939    1.285110    0.959000   1.0311   87.44 -0.2435  0.0457  0.2892  1302.5320  0.156019 -348.676959 -348.667097 -348.666152 -348.711780  36.961 -1915.961307 -1926.660963 -1937.329243 -1788.812923
56921    gdb_56922                CC(C#C)C1CC1C#N       2.13875    1.302230    0.966000   4.2361   82.13 -0.2682  0.0273  0.2955  1271.3516  0.145844 -364.784711 -364.775224 -364.774280 -364.819402  34.750 -1834.972485 -1845.018277 -1855.094189 -1714.119900
56922    gdb_56923                CC(C#C)C1NC1C#C       2.18944    1.244980    0.949270   1.4185   84.03 -0.2493  0.0330  0.2823  1296.6383  0.144810 -364.716710 -364.707043 -364.706099 -364.751432  35.951 -1792.301246 -1802.234086 -1812.309998 -1671.468113
56923    gdb_56924                CC(C#C)C1NC1C#N       2.21264    1.253530    0.954560   4.6593   78.77 -0.2700  0.0121  0.2821  1267.8964  0.134495 -380.822577 -380.813260 -380.812316 -380.857167  33.858 -1710.129570 -1719.392858 -1728.875774 -1595.590980
56924    gdb_56925                CC(C#C)C1OC1C#C       2.26262    1.214580    0.955450   1.1564   80.25 -0.2642  0.0158  0.2800  1281.3856  0.131965 -384.598760 -384.589167 -384.588222 -384.633535  35.184 -1730.557498 -1739.648221 -1749.130509 -1616.495187
56925    gdb_56926                CC(C#C)C1OC1C#N       2.27835    1.228430    0.962710   3.4857   75.05 -0.2782 -0.0074  0.2707  1250.8565  0.121617 -400.702368 -400.693119 -400.692175 -400.736986  33.132 -1646.968279 -1655.385685 -1664.275605 -1539.184823
56926    gdb_56927                CC(C#C)N1CC1C#C       2.12177    1.422360    1.005640   1.1694   84.45 -0.2343  0.0303  0.2646  1231.8241  0.143967 -364.708302 -364.698643 -364.697699 -364.742754  36.022 -1787.025150 -1796.963010 -1807.038922 -1666.022590
56927    gdb_56928                CC(C#C)N1CC1C#N       2.14156    1.442000    1.015510   3.1627   79.29 -0.2605  0.0092  0.2697  1200.7234  0.133694 -380.814231 -380.804930 -380.803985 -380.848544  33.889 -1704.892380 -1714.165708 -1723.647996 -1590.179970
56928    gdb_56929                CC(C#N)C1CC1C#C       2.13466    1.300470    0.968460   4.1598   82.28 -0.2562  0.0324  0.2887  1270.8328  0.145879 -364.785724 -364.776241 -364.775297 -364.820370  34.792 -1835.608152 -1845.656454 -1855.732366 -1714.727328
56929    gdb_56930                CC(C#N)C1CC1C#N       2.17650    1.289620    0.972740   6.0919   77.02 -0.3041  0.0140  0.3180  1246.6087  0.135612 -380.891669 -380.882541 -380.881597 -380.926166  32.673 -1753.485422 -1762.867309 -1772.350225 -1638.888473
56930    gdb_56931                CC(C#N)C1NC1C#C       2.20469    1.256680    0.957140   3.5485   78.92 -0.2639  0.0214  0.2852  1265.9918  0.134551 -380.825197 -380.815883 -380.814939 -380.859795  33.846 -1711.773643 -1721.038814 -1730.521730 -1597.240073
56931    gdb_56932                CC(C#N)C1NC1C#N       2.25147    1.242980    0.960270   5.7754   73.71 -0.2980 -0.0004  0.2975  1242.8299  0.124201 -396.929222 -396.920254 -396.919310 -396.963648  31.812 -1628.446096 -1637.039204 -1645.929124 -1520.181968
56932    gdb_56933                CC(C#N)C1OC1C#C       2.27626    1.224950    0.962100   2.3221   75.20 -0.2786  0.0033  0.2818  1251.5763  0.121703 -400.706125 -400.696885 -400.695941 -400.740769  33.094 -1649.325830 -1657.748884 -1666.638804 -1541.558690
56933    gdb_56934                CC(C#N)C1OC1C#N       2.31692    1.219990    0.967650   3.8493   70.06 -0.3183 -0.0211  0.2972  1225.7209  0.111277 -416.807851 -416.798946 -416.798002 -416.842310  31.114 -1564.555640 -1572.299728 -1580.596652 -1463.049784
56934    gdb_56935                CC(C#N)N1CC1C#C       2.14380    1.431110    1.015640   4.3912   79.37 -0.2512  0.0161  0.2673  1202.7409  0.133728 -380.815927 -380.806623 -380.805679 -380.850264  33.925 -1705.956635 -1715.228081 -1724.710997 -1591.259285
56935    gdb_56936                CC(C#N)N1CC1C#N       2.18672    1.413730    1.021430   5.6828   74.23 -0.2813 -0.0062  0.2751  1179.7484  0.123368 -396.919648 -396.910683 -396.909738 -396.953853  31.879 -1622.438325 -1631.033315 -1639.922608 -1514.035517
56936    gdb_56937                NC(C#N)C1CC1C#C       2.17296    1.279830    0.971980   3.0443   79.08 -0.2575  0.0241  0.2816  1249.7546  0.135118 -380.827188 -380.817813 -380.816869 -380.861880  34.287 -1713.023014 -1722.249906 -1731.732822 -1598.548430
56937    gdb_56938                NC(C#N)C1CC1C#N       2.21850    1.266870    0.976120   5.2535   73.81 -0.2813  0.0086  0.2899  1225.9965  0.124818 -396.933130 -396.924103 -396.923159 -396.967682  32.187 -1630.898401 -1639.454486 -1648.344406 -1522.713339
56938    gdb_56939                NC(C#N)C1NC1C#C       2.26905    1.220420    0.960010   4.4149   75.56 -0.2544  0.0151  0.2694  1247.5937  0.123804 -396.864912 -396.855780 -396.854836 -396.899357  33.274 -1588.090992 -1596.581189 -1605.471109 -1479.838787
56939    gdb_56940                NC(C#N)C1NC1C#N       2.22081    1.318620    0.969680   5.4117   70.21 -0.2808  0.0013  0.2821  1201.2553  0.113147 -412.968817 -412.959890 -412.958946 -413.003230  31.470 -1504.688143 -1512.417799 -1520.714723 -1402.793232
56940    gdb_56941                NC(C#N)C1OC1C#C       3.71922    1.036140    0.895340   5.1891   72.17 -0.2662 -0.0084  0.2578  1250.1800  0.110946 -416.744330 -416.735319 -416.734375 -416.778520  32.499 -1524.695640 -1532.373213 -1540.670137 -1423.020985
56941    gdb_56942                NC(C#N)C1OC1C#N       3.91909    1.026530    0.889990   1.8234   67.53 -0.2821 -0.0190  0.2631  1230.6687  0.100464 -432.846834 -432.838122 -432.837178 -432.880815  30.622 -1440.413652 -1447.389669 -1455.093597 -1344.985220
56942    gdb_56943                OC(C#C)C1CC1C#C       2.19492    1.249450    0.962830   1.6413   80.55 -0.2471  0.0283  0.2754  1264.4922  0.132491 -384.598030 -384.588387 -384.587443 -384.632880  35.679 -1730.099416 -1739.158764 -1748.641680 -1616.084169
56943    gdb_56944                OC(C#C)C1CC1C#N       2.20701    1.274330    0.968200   4.6158   75.24 -0.2770  0.0157  0.2927  1232.2357  0.122265 -400.705236 -400.695954 -400.695009 -400.739898  33.507 -1648.767975 -1657.164673 -1666.053965 -1541.012129
56944    gdb_56945                OC(C#C)C1NC1C#C       3.81669    1.025280    0.894580   2.9147   77.84 -0.2533  0.0227  0.2760  1279.3918  0.121612 -400.638008 -400.628847 -400.627902 -400.672150  34.134 -1606.581800 -1615.054426 -1623.943719 -1498.499650
56945    gdb_56946                OC(C#C)C1NC1C#N       3.90595    1.035850    0.898630   5.7325   72.52 -0.2782  0.0036  0.2818  1246.7192  0.111314 -416.743379 -416.734561 -416.733617 -416.777277  32.109 -1524.098879 -1531.897561 -1540.194485 -1422.240991
56946    gdb_56947                OC(C#C)C1OC1C#C       3.93975    1.037900    0.901040   1.6851   74.10 -0.2649  0.0070  0.2719  1254.5476  0.108594 -420.517753 -420.508596 -420.507652 -420.551943  33.569 -1543.391643 -1550.978227 -1559.275151 -1442.077178
56947    gdb_56948                OC(C#C)C1OC1C#N       3.98947    1.052980    0.908380   4.3682   68.88 -0.2860 -0.0132  0.2727  1220.0866  0.098187 -436.621165 -436.612331 -436.611387 -436.655166  31.581 -1459.679433 -1466.579522 -1474.283450 -1364.623742
56948    gdb_56949                OC(C#N)C1CC1C#C       2.20705    1.259820    0.973160   3.6453   75.48 -0.2615  0.0083  0.2697  1233.8227  0.122261 -400.704346 -400.695104 -400.694160 -400.738980  33.546 -1648.209492 -1656.631290 -1665.521210 -1540.436076
56949    gdb_56950                OC(C#N)C1CC1C#N       2.24872    1.255380    0.975980   5.7844   70.27 -0.3059 -0.0057  0.3003  1209.0362  0.111941 -416.809549 -416.800657 -416.799712 -416.844014  31.454 -1565.621150 -1573.373396 -1581.669692 -1464.119059
56950    gdb_56951                OC(C#N)C1NC1C#C       3.78612    1.030250    0.900270   4.6669   72.48 -0.2704  0.0071  0.2775  1248.9015  0.111254 -416.745048 -416.736258 -416.735314 -416.779024  32.026 -1525.146192 -1532.962444 -1541.259368 -1423.337249
56951    gdb_56952                OC(C#N)C1NC1C#N       3.88882    1.038400    0.902240   4.8378   67.24 -0.3057 -0.0129  0.2927  1218.4919  0.100907 -432.848571 -432.840113 -432.839169 -432.882295  30.069 -1441.503635 -1448.639039 -1456.342967 -1345.913934
56952    gdb_56953                OC(C#N)C1OC1C#C       3.90458    1.041170    0.905360   4.4055   68.76 -0.2818 -0.0092  0.2726  1225.9749  0.098277 -436.623262 -436.614495 -436.613551 -436.657240  31.457 -1460.995319 -1467.937451 -1475.641379 -1365.925196
56953    gdb_56954                OC(C#N)C1OC1C#N       3.97498    1.053080    0.910010   3.4056   63.63 -0.3215 -0.0307  0.2908  1194.3084  0.087811 -452.724609 -452.716152 -452.715208 -452.758387  29.544 -1375.987302 -1382.234782 -1389.345714 -1287.169051
56954    gdb_56955                CC(C#C)C1CC1C=O       2.19348    1.216130    0.860700   3.4444   82.83 -0.2456 -0.0176  0.2281  1362.2347  0.156257 -385.855879 -385.846101 -385.845157 -385.891051  35.674 -1891.559365 -1902.311104 -1912.980012 -1764.375213
56955    gdb_56956                CC(C#C)C1CN1C=O       2.16730    1.397590    1.151860   3.8670   78.41 -0.2457  0.0085  0.2542  1161.4122  0.145064 -401.906483 -401.896961 -401.896017 -401.941042  34.384 -1774.709659 -1784.732860 -1794.808772 -1653.518218
56956    gdb_56957                CC(C#C)C1NC1C=O       2.23355    1.184720    0.857140   3.2269   79.07 -0.2505 -0.0290  0.2216  1355.2261  0.144824 -401.896382 -401.886716 -401.885771 -401.931656  34.865 -1768.371190 -1778.304030 -1788.379315 -1647.628418
56957    gdb_56958                CC(C#C)C1OC1C=O       2.30100    1.232900    1.028870   2.6626   75.22 -0.2623 -0.0477  0.2146  1230.3663  0.132136 -421.776119 -421.766607 -421.765663 -421.810979  33.918 -1705.176014 -1714.316937 -1723.799853 -1590.911018
56958    gdb_56959                CC(C#C)N1CC1C=O       2.25693    1.327100    0.908030   2.9598   80.39 -0.2428 -0.0291  0.2137  1283.5807  0.144080 -401.886369 -401.876789 -401.875845 -401.921115  34.825 -1762.087943 -1772.074748 -1782.150660 -1641.013846
56959    gdb_56960                CC(C#N)C1CC1C=O       2.25038    1.181920    0.854940   5.8208   77.86 -0.2582 -0.0302  0.2280  1350.6842  0.145974 -401.962820 -401.953388 -401.952444 -401.997847  33.619 -1810.061633 -1820.141310 -1830.217222 -1689.163867
56960    gdb_56961                CC(C#N)C1CN1C=O       2.18667    1.362430    1.159970   6.0604   73.70 -0.2584 -0.0071  0.2513  1147.8710  0.134677 -418.011330 -418.002106 -418.001161 -418.045871  32.411 -1691.897923 -1701.218942 -1710.701231 -1577.072562
56961    gdb_56962                CC(C#N)C1NC1C=O       2.29063    1.156580    0.853410   5.1796   74.13 -0.2631 -0.0415  0.2215  1340.3411  0.134519 -418.003158 -417.993841 -417.992897 -418.038245  32.824 -1686.769920 -1696.032580 -1705.515496 -1572.287178
56962    gdb_56963                CC(C#N)C1OC1C=O       2.31829    1.244500    1.038990   2.7976   70.15 -0.2777 -0.0618  0.2159  1199.4443  0.121860 -437.883196 -437.874042 -437.873098 -437.917869  31.866 -1623.763624 -1632.240015 -1641.129935 -1515.758657
56963    gdb_56964                CC(C#N)N1CC1C=O       2.21201    1.421650    1.097300   4.3478   74.58 -0.2569 -0.0544  0.2026  1157.1073  0.134039 -417.995234 -417.986021 -417.985077 -418.029674  32.659 -1681.797539 -1691.125460 -1700.608376 -1566.908798
56964    gdb_56965                NC(C#N)C1CN1C=O       3.01380    0.987990    0.775250   4.3816   71.54 -0.2656 -0.0168  0.2488  1394.9205  0.123558 -434.055690 -434.046456 -434.045512 -434.090555  32.163 -1571.130051 -1579.555615 -1588.445535 -1462.885376
56965    gdb_56966                OC(C#C)C1CC1C=O       3.82274    0.891660    0.816840   4.4145   76.52 -0.2399 -0.0166  0.2233  1395.1971  0.132969 -421.777091 -421.767641 -421.766697 -421.811882  34.279 -1705.785953 -1714.965782 -1724.448698 -1591.477658
56966    gdb_56967                OC(C#C)C1CN1C=O       2.49436    1.169440    0.911890   3.8795   72.58 -0.2541 -0.0013  0.2528  1266.3011  0.121282 -437.827745 -437.818323 -437.817378 -437.862624  33.295 -1588.967622 -1597.275841 -1606.165134 -1481.091922
56967    gdb_56968                OC(C#C)C1NC1C=O       4.07526    0.905640    0.831370   3.9182   72.73 -0.2516 -0.0323  0.2193  1356.6490  0.121822 -437.819564 -437.810400 -437.809456 -437.854172  33.054 -1583.833971 -1592.304088 -1601.194008 -1475.788216
56968    gdb_56969                OC(C#C)C1OC1C=O       4.16831    0.922100    0.840070   2.8270   69.06 -0.2609 -0.0438  0.2171  1328.1519  0.108665 -457.697609 -457.688396 -457.687452 -457.732537  32.552 -1519.577049 -1527.127865 -1535.424789 -1418.469662
56969    gdb_56970                OC(C#N)C1CC1C=O       2.29508    1.156310    0.855430   4.8368   71.04 -0.2640 -0.0358  0.2282  1311.8002  0.122301 -437.881061 -437.871866 -437.870922 -437.915964  32.420 -1622.423892 -1630.874556 -1639.764476 -1514.563253
56970    gdb_56971                OC(C#N)C1CN1C=O       3.05377    0.982590    0.773320   3.1729   67.99 -0.2714 -0.0194  0.2520  1377.4756  0.110805 -453.933804 -453.924680 -453.923736 -453.968688  31.388 -1506.916428 -1514.522464 -1522.819388 -1405.421240
56971    gdb_56972                OC(C#N)C1NC1C=O       4.06491    0.905450    0.834000   2.9343   67.46 -0.2667 -0.0471  0.2196  1328.4208  0.111454 -453.925063 -453.916276 -453.915332 -453.959473  30.964 -1501.431372 -1509.248879 -1517.545803 -1399.638744
56972    gdb_56973                OC(C#N)C1OC1C=O       3.62350    1.108350    0.958350   5.3681   63.47 -0.2863 -0.0652  0.2212  1174.0498  0.098296 -473.798937 -473.790223 -473.789279 -473.833285  30.164 -1434.557110 -1441.531873 -1449.235801 -1339.463141
56973    gdb_56974               CC(C#C)C1CC2CC12       2.78040    1.221480    0.953180   0.7205   87.76 -0.2471  0.0576  0.3047  1295.8959  0.181643 -349.893816 -349.884711 -349.883767 -349.927629  35.232 -2051.698406 -2064.650192 -2076.505092 -1910.546532
56974    gdb_56975               CC(C#C)C1CC2OC12       2.85807    1.244560    0.974580   1.9272   80.59 -0.2527  0.0569  0.3095  1241.2062  0.157332 -385.817340 -385.808448 -385.807503 -385.851058  33.735 -1867.375795 -1878.683507 -1889.351788 -1739.279245
56975    gdb_56976               CC(C#C)C1OC2CC12       2.93395    1.233830    0.976970   1.2610   80.63 -0.2389  0.0478  0.2868  1242.2951  0.157443 -385.812611 -385.803767 -385.802823 -385.846228  33.765 -1864.408305 -1875.746138 -1886.415046 -1736.248377
56976    gdb_56977               CC(C#N)C1CC2CC12       2.80625    1.224830    0.957410   4.0427   82.52 -0.2669  0.0390  0.3059  1268.4919  0.171483 -366.003180 -365.994439 -365.993494 -366.036825  33.109 -1971.721129 -1984.012148 -1995.273425 -1836.841207
56977    gdb_56978               CC(C#N)C1CC2CN12       2.84998    1.270080    0.984360   5.2992   79.00 -0.2450  0.0338  0.2788  1224.4616  0.159727 -382.038208 -382.029570 -382.028626 -382.071819  32.318 -1845.097343 -1856.563815 -1867.232723 -1716.573460
56978    gdb_56979               CC(C#N)C1CC2NC12       2.84675    1.247230    0.978650   4.2959   79.29 -0.2415  0.0435  0.2850  1232.3555  0.160065 -382.043436 -382.034837 -382.033893 -382.076969  32.333 -1848.377960 -1859.868905 -1870.537813 -1719.805131
56979    gdb_56980               CC(C#N)C1CC2OC12       2.88840    1.248550    0.981250   4.5021   75.37 -0.2685  0.0374  0.3059  1212.5191  0.147181 -401.926173 -401.917657 -401.916712 -401.959694  31.602 -1787.065311 -1797.719786 -1807.795071 -1665.222516
56980    gdb_56981               CC(C#N)C1CN2CC12       2.89869    1.204380    0.951040   3.2710   78.75 -0.2471  0.0314  0.2784  1253.9222  0.159914 -382.038894 -382.030279 -382.029335 -382.072542  32.155 -1845.527814 -1857.008719 -1867.677627 -1717.027149
56981    gdb_56982               CC(C#N)C1OC2CC12       2.96154    1.235660    0.980450   3.1058   75.51 -0.2541  0.0279  0.2819  1215.6616  0.147194 -401.920744 -401.912254 -401.911310 -401.954220  31.681 -1783.658564 -1794.329355 -1804.405267 -1661.787532
56982    gdb_56983               CC(C#N)N1CC2CC12       2.86122    1.316240    1.004170   4.1930   79.78 -0.2296  0.0298  0.2594  1205.1261  0.159225 -382.033931 -382.025337 -382.024393 -382.067386  32.388 -1842.413487 -1853.907570 -1864.576478 -1713.791712
56983    gdb_56984               NC(C#N)C1CC2CC12       2.86958    1.219530    0.961650   2.9068   79.29 -0.2619  0.0287  0.2906  1243.9303  0.160702 -382.045636 -382.037011 -382.036067 -382.079219  32.629 -1849.758480 -1861.233110 -1871.902018 -1721.217026
56984    gdb_56985               NC(C#N)C1CC2CN12       2.88280    1.272080    0.990000   5.7141   75.45 -0.2473  0.0202  0.2675  1198.0820  0.148782 -398.077193 -398.068662 -398.067718 -398.110684  31.918 -1720.956610 -1731.601045 -1741.676957 -1598.734800
56985    gdb_56986               NC(C#N)C1CC2NC12       2.88674    1.246730    0.985410   5.2789   75.75 -0.2376  0.0287  0.2663  1205.4958  0.149100 -398.082981 -398.074475 -398.073531 -398.116434  31.950 -1724.588632 -1735.248755 -1745.324667 -1602.342976
56986    gdb_56987               NC(C#N)C1CC2OC12       2.92823    1.248970    0.988080   5.3249   71.87 -0.2550  0.0229  0.2779  1185.5987  0.136227 -417.965518 -417.957102 -417.956158 -417.998940  31.213 -1663.150481 -1672.978527 -1682.461443 -1547.622937
56987    gdb_56988               NC(C#N)C1CN2CC12       2.96628    1.199450    0.954990   2.3284   75.49 -0.2455  0.0205  0.2661  1229.4133  0.149185 -398.081317 -398.072831 -398.071887 -398.114884  31.650 -1723.544457 -1734.217130 -1744.293042 -1601.370338
56988    gdb_56989               NC(C#N)C1NC2CC12       2.99737    1.204830    0.970620   4.8464   75.66 -0.2354  0.0237  0.2591  1220.1457  0.149237 -398.079173 -398.070755 -398.069811 -398.112518  31.956 -1722.199078 -1732.914422 -1742.990334 -1599.885651
56989    gdb_56990               NC(C#N)C1OC2CC12       3.05020    1.223990    0.984940   3.9875   72.05 -0.2577  0.0174  0.2750  1191.5458  0.136405 -417.960938 -417.952612 -417.951668 -417.994231  31.146 -1660.276490 -1670.161012 -1679.643928 -1544.667997
56990    gdb_56991               OC(C#C)C1CC2CC12       2.90091    1.203350    0.958280   1.6271   80.69 -0.2473  0.0332  0.2805  1253.9408  0.158089 -385.815677 -385.806788 -385.805843 -385.849407  33.993 -1866.332248 -1877.641842 -1888.310123 -1738.243228
56991    gdb_56992               OC(C#C)C1CC2CN12       2.92256    1.257650    0.987280   0.7064   77.12 -0.2351  0.0273  0.2624  1207.0741  0.146387 -401.851179 -401.842399 -401.841455 -401.884903  33.168 -1740.005901 -1750.494714 -1760.570626 -1618.290490
56992    gdb_56993               OC(C#C)C1CC2NC12       2.95082    1.222450    0.976930   2.9299   77.51 -0.2284  0.0355  0.2638  1219.8098  0.146673 -401.855291 -401.846559 -401.845614 -401.888886  33.210 -1742.586218 -1753.105151 -1763.180436 -1620.789859
56993    gdb_56994               OC(C#C)C1CC2OC12       2.99252    1.226400    0.981050   2.8129   73.60 -0.2513  0.0298  0.2812  1198.3834  0.133819 -421.738905 -421.730258 -421.729314 -421.772499  32.454 -1681.823894 -1691.507613 -1700.990529 -1566.764471
56994    gdb_56995               OC(C#C)C1CN2CC12       2.99678    1.186420    0.952290   1.6499   76.83 -0.2347  0.0254  0.2601  1238.3467  0.146622 -401.851956 -401.843221 -401.842277 -401.885650  32.972 -1740.493475 -1751.010526 -1761.086438 -1618.759239
56995    gdb_56996               OC(C#C)C1OC2CC12       3.92996    1.131030    1.036320   2.0653   73.62 -0.2486  0.0354  0.2840  1175.5952  0.134412 -421.732950 -421.724624 -421.723680 -421.766055  31.948 -1678.087078 -1687.972227 -1697.455143 -1562.720803
56996    gdb_56997               OC(C#N)C1CC2CC12       2.91404    1.210410    0.963240   3.6602   75.56 -0.2678  0.0129  0.2807  1225.7255  0.147832 -401.922594 -401.914088 -401.913144 -401.956131  31.906 -1784.819456 -1795.480207 -1805.556119 -1662.986701
56997    gdb_56998               OC(C#N)C1CC2CN12       2.94809    1.260020    0.990520   4.3362   72.01 -0.2503  0.0060  0.2563  1181.4183  0.136051 -417.956727 -417.948314 -417.947370 -417.990284  31.125 -1657.634049 -1667.463978 -1676.946894 -1542.191219
56998    gdb_56999               OC(C#N)C1CC2NC12       2.96118    1.234290    0.986020   4.3871   72.36 -0.2443  0.0153  0.2596  1188.5223  0.136381 -417.962710 -417.954349 -417.953404 -417.996130  31.133 -1661.388436 -1671.250995 -1680.733283 -1545.859636
56999    gdb_57000               OC(C#N)C1CC2OC12       3.01293    1.233160    0.988420   4.3123   68.51 -0.2707  0.0089  0.2796  1169.2558  0.123496 -437.845298 -437.837019 -437.836075 -437.878701  30.400 -1599.982288 -1609.007750 -1617.897670 -1491.180385
57000    gdb_57001               OC(C#N)C1CN2CC12       3.00985    1.192600    0.956600   2.1547   71.81 -0.2502  0.0044  0.2546  1210.7578  0.136287 -417.957764 -417.949393 -417.948449 -417.991295  30.933 -1658.284776 -1668.141060 -1677.623976 -1542.825630
57001    gdb_57002               OC(C#N)C1NC2CC12       3.90718    1.104450    1.021350   5.0848   72.08 -0.2442  0.0238  0.2680  1178.8459  0.136992 -417.960826 -417.952831 -417.951887 -417.993769  30.446 -1660.206209 -1670.298436 -1679.781352 -1544.378088
57002    gdb_57003               OC(C#N)C1OC2CC12       3.98092    1.123990    1.036260   5.0720   68.48 -0.2659  0.0143  0.2803  1152.2343  0.124105 -437.839225 -437.831279 -437.830335 -437.872136  29.845 -1596.171425 -1605.405848 -1614.295768 -1487.060788
57003    gdb_57004                CC(C#C)C1CC=CC1       2.99449    1.136040    0.857280   0.5424   89.01 -0.2372  0.0272  0.2644  1366.0781  0.181956 -349.938538 -349.929277 -349.928333 -349.972637  35.384 -2079.761864 -2092.615758 -2104.470658 -1938.789457
57004    gdb_57005                CC(C#C)C1CN=CO1       2.52269    1.417340    1.179910   1.9086   76.44 -0.2464  0.0243  0.2707  1120.8930  0.147173 -401.931628 -401.922803 -401.921859 -401.965555  32.435 -1790.488372 -1800.948947 -1811.024859 -1668.900346
57005    gdb_57006                CC(C#N)C1CC=CC1       3.01720    1.139360    0.860680   3.9296   83.77 -0.2483  0.0159  0.2642  1338.0114  0.171785 -366.047740 -366.038835 -366.037891 -366.081678  33.276 -1999.682930 -2011.871038 -2023.132942 -1864.986868
57006    gdb_57007                CC(C#N)C1CN=CO1       2.58333    1.405150    1.181900   4.5148   71.59 -0.2612  0.0112  0.2724  1100.6120  0.136793 -418.038725 -418.030207 -418.029263 -418.072624  30.429 -1709.088532 -1718.852573 -1728.335489 -1593.860310
57007    gdb_57008                CC(C#N)N1CC=CC1       2.70037    1.249370    1.099040   3.2626   80.53 -0.2231  0.0128  0.2359  1192.3946  0.159679 -382.081189 -382.072336 -382.071392 -382.115046  32.585 -1872.068307 -1883.399865 -1894.068773 -1743.698791
57008    gdb_57009                NC(C#N)C1CC=CC1       2.89273    1.218870    0.940150   2.8117   80.45 -0.2454  0.0183  0.2637  1251.2820  0.161101 -382.090960 -382.082228 -382.081284 -382.124780  32.696 -1878.199698 -1889.607184 -1900.276092 -1749.806964
57009    gdb_57010                NC(C#N)C1CN=CO1       2.59866    1.423500    1.198780   3.3972   68.10 -0.2635  0.0075  0.2710  1068.1559  0.126136 -434.081790 -434.073460 -434.072516 -434.115449  29.864 -1587.508036 -1596.500868 -1605.390788 -1478.506585
57010    gdb_57011                OC(C#C)C1CC=CC1       2.95196    1.205790    0.935970   1.3968   81.88 -0.2374  0.0254  0.2629  1260.1307  0.158584 -385.861764 -385.852814 -385.851870 -385.895631  33.989 -1895.252255 -1906.523572 -1917.192480 -1767.249204
57011    gdb_57012                OC(C#C)C1CN=CO1       3.21565    1.218040    0.938880   2.4012   70.59 -0.2498  0.0149  0.2648  1198.4891  0.123431 -437.852491 -437.843814 -437.842870 -437.886517  31.344 -1604.495960 -1613.271673 -1622.161593 -1496.084995
57012    gdb_57013                OC(C#N)C1CC=CC1       2.94676    1.217070    0.944180   3.4310   76.68 -0.2514  0.0094  0.2607  1229.4887  0.148273 -401.968603 -401.960022 -401.959078 -402.002260  31.936 -1813.690518 -1824.304205 -1834.380117 -1691.933064
57013    gdb_57014                OC(C#N)C1CN=CO1       3.20544    1.231520    0.948490   2.3399   65.54 -0.2680 -0.0047  0.2633  1167.2447  0.113087 -453.957026 -453.948745 -453.947801 -453.990809  29.285 -1521.488442 -1529.623469 -1537.920393 -1419.302366
57014    gdb_57015                CC(C#C)C1CCC1=O       2.42735    1.317300    0.901030   2.9961   82.07 -0.2370 -0.0198  0.2172  1297.8828  0.156475 -385.867280 -385.857718 -385.856773 -385.902147  35.141 -1898.713595 -1909.600876 -1920.269156 -1771.338053
57015    gdb_57016                CC(C#C)C1CNC1=O       2.40861    1.370830    0.914590   3.8673   78.47 -0.2445  0.0327  0.2772  1256.9197  0.145972 -401.936628 -401.927155 -401.926211 -401.971364  34.328 -1793.625917 -1803.679867 -1813.755779 -1672.545546
57016    gdb_57017                CC(C#C)C1COC1=N       2.46386    1.340800    0.909160   2.7045   78.64 -0.2589  0.0234  0.2823  1263.1989  0.146046 -401.912187 -401.902971 -401.902026 -401.946560  33.767 -1778.288970 -1788.504189 -1798.579473 -1656.980813
57017    gdb_57018                CC(C#C)C1COC1=O       2.46340    1.354540    0.914740   4.1171   73.76 -0.2652  0.0061  0.2713  1240.3510  0.134140 -421.817159 -421.808118 -421.807173 -421.851428  32.684 -1730.928983 -1740.365464 -1749.847752 -1616.293129
57018    gdb_57019                CC(C#C)C1NCC1=O       2.42609    1.349820    0.910580   2.7852   78.77 -0.2439 -0.0278  0.2161  1267.0125  0.145302 -401.906389 -401.897020 -401.896076 -401.940955  34.324 -1774.650673 -1784.769883 -1794.845795 -1653.463625
57019    gdb_57020                CC(C#C)C1OCC1=O       2.41237    1.383610    0.924460   1.2558   75.08 -0.2550 -0.0355  0.2195  1236.3812  0.132626 -421.786320 -421.777054 -421.776109 -421.820882  33.393 -1711.577233 -1720.872524 -1730.354812 -1597.125239
57020    gdb_57021                CC(C#C)N1CCC1=O       2.42015    1.306260    1.064300   3.2274   79.10 -0.2452  0.0225  0.2677  1205.7297  0.146079 -401.935543 -401.926212 -401.925267 -401.970540  33.763 -1792.945070 -1803.088126 -1813.163410 -1672.028478
57021    gdb_57022                CC(C#N)C1CCC1=O       2.46672    1.313320    0.905870   6.0393   76.85 -0.2534 -0.0327  0.2207  1271.3649  0.146287 -401.974997 -401.965803 -401.964859 -402.009634  33.050 -1817.702810 -1827.931834 -1838.007746 -1696.560315
57022    gdb_57023                CC(C#N)C1CNC1=O       2.45043    1.363060    0.916980   7.0508   73.35 -0.2606  0.0184  0.2790  1232.8095  0.135739 -418.043798 -418.034682 -418.033738 -418.078358  32.254 -1712.271886 -1721.660675 -1731.143591 -1597.458446
57023    gdb_57024                CC(C#N)C1COC1=N       2.50555    1.334420    0.911780   5.4740   73.60 -0.2767  0.0094  0.2861  1238.3836  0.135766 -418.019070 -418.010193 -418.009248 -418.053309  31.727 -1696.754843 -1706.293607 -1715.775896 -1581.739973
57024    gdb_57025                CC(C#N)C1COC1=O       2.50759    1.344020    0.915840   6.2515   68.74 -0.2875 -0.0084  0.2790  1217.6344  0.123815 -437.922985 -437.914273 -437.913329 -437.957135  30.669 -1648.731579 -1657.485330 -1666.375250 -1540.398426
57025    gdb_57026                CC(C#N)C1NCC1=O       2.46414    1.342630    0.913220   5.7168   73.60 -0.2624 -0.0413  0.2211  1242.5297  0.135068 -418.013752 -418.004737 -418.003793 -418.048167  32.256 -1693.417750 -1702.869918 -1712.352834 -1578.513322
57026    gdb_57027                CC(C#N)C1OCC1=O       2.45270    1.371280    0.924570   4.4732   69.99 -0.2737 -0.0496  0.2241  1214.5044  0.122343 -437.892450 -437.883529 -437.882585 -437.926864  31.360 -1629.570592 -1638.193193 -1647.083113 -1521.403101
57027    gdb_57028                CC(C#N)N1CCC1=O       2.43820    1.311030    1.069520   4.2382   74.10 -0.2619  0.0046  0.2665  1179.7093  0.135691 -418.042025 -418.033019 -418.032074 -418.076864  31.785 -1711.159312 -1720.617128 -1730.099416 -1596.520948
57028    gdb_57029                NC(C#N)C1CNC1=O       2.20644    1.476780    1.254880   3.6932   68.83 -0.2643  0.0100  0.2743  1068.2394  0.125476 -434.090300 -434.081588 -434.080644 -434.124053  31.394 -1592.848138 -1601.601261 -1610.491181 -1483.905673
57029    gdb_57030                NC(C#N)C1COC1=N       2.23929    1.452360    1.244820   3.1343   69.36 -0.2699  0.0049  0.2748  1074.5123  0.125430 -434.065547 -434.057023 -434.056079 -434.099120  30.906 -1577.315408 -1586.186502 -1595.076422 -1468.259991
57030    gdb_57031                NC(C#N)C1COC1=O       2.25234    1.471430    1.221450   5.6865   64.52 -0.2743 -0.0164  0.2579  1061.1137  0.113246 -453.964944 -453.956501 -453.955557 -453.998591  30.018 -1526.457058 -1534.490428 -1542.787352 -1424.185641
57031    gdb_57032                OC(C#C)C1CCC1=O       2.47761    1.316450    0.906810   2.3483   75.04 -0.2412 -0.0247  0.2165  1251.5044  0.132835 -421.789094 -421.779704 -421.778760 -421.824142  33.912 -1713.317943 -1722.535423 -1732.018339 -1599.170918
57032    gdb_57033                OC(C#C)C1CNC1=O       2.47131    1.360840    0.919560   2.7494   71.42 -0.2493  0.0255  0.2748  1211.9712  0.122462 -437.859179 -437.849945 -437.849001 -437.893767  33.059 -1608.692740 -1617.118931 -1626.008851 -1500.634435
57033    gdb_57034                OC(C#C)C1COC1=N       2.54012    1.330410    0.915390   1.9690   71.59 -0.2647  0.0193  0.2841  1217.6528  0.122489 -437.834732 -437.825726 -437.824781 -437.869036  32.522 -1593.352028 -1601.921290 -1610.810583 -1485.115510
57034    gdb_57035                OC(C#C)C1COC1=O       2.53712    1.341210    0.918740   3.5528   66.80 -0.2727  0.0027  0.2753  1196.4267  0.110540 -457.739112 -457.730277 -457.729332 -457.773341  31.447 -1545.620555 -1553.408570 -1561.704866 -1444.074539
57035    gdb_57036                OC(C#C)C1NCC1=O       3.21956    1.086140    1.002280   3.8897   71.64 -0.2535 -0.0359  0.2176  1213.3475  0.122251 -437.831745 -437.822906 -437.821962 -437.865784  32.411 -1591.477658 -1600.151715 -1609.041635 -1483.074851
57036    gdb_57037                OC(C#C)C1OCC1=O       3.31276    1.098910    1.024230   2.0120   68.04 -0.2617 -0.0411  0.2206  1181.6515  0.109384 -457.709015 -457.700213 -457.699268 -457.743019  31.734 -1526.734417 -1534.543139 -1542.839436 -1425.047211
57037    gdb_57038                OC(C#N)C1CCC1=O       2.51619    1.311620    0.911660   5.2178   69.96 -0.2580 -0.0389  0.2191  1225.7927  0.122565 -437.893975 -437.884984 -437.884039 -437.928704  31.847 -1630.527543 -1639.106219 -1647.995511 -1522.557717
57038    gdb_57039                OC(C#N)C1CNC1=O       2.50525    1.357690    0.923050   6.0096   66.46 -0.2654  0.0039  0.2693  1187.2228  0.112160 -453.963490 -453.954643 -453.953699 -453.997849  31.006 -1525.544660 -1533.324517 -1541.621441 -1423.720030
57039    gdb_57040                OC(C#N)C1COC1=N       2.57174    1.330070    0.919490   4.3503   66.71 -0.2803 -0.0006  0.2797  1191.6855  0.112153 -453.938604 -453.929975 -453.929031 -453.972702  30.491 -1509.928471 -1517.845125 -1526.142049 -1407.940061
57040    gdb_57041                OC(C#N)C1COC1=O       2.57276    1.335810    0.921160   5.0567   61.95 -0.2913 -0.0131  0.2782  1172.8202  0.100176 -473.841908 -473.833445 -473.832501 -473.875928  29.437 -1461.521799 -1468.654067 -1476.357995 -1366.222007
57041    gdb_57042                OC(C#N)C1NCC1=O       3.22391    1.083530    1.004550   4.2448   66.60 -0.2742 -0.0517  0.2225  1188.7301  0.111947 -453.938179 -453.929729 -453.928785 -453.972001  30.284 -1509.661780 -1517.690757 -1525.987681 -1407.500177
57042    gdb_57043                OC(C#N)C1OCC1=O       3.31419    1.092760    1.023160   3.2302   62.96 -0.2836 -0.0581  0.2255  1160.5026  0.099045 -473.813569 -473.805147 -473.804203 -473.847397  29.649 -1443.738822 -1450.896817 -1458.600745 -1348.318548
57043    gdb_57044                 CC(C#C)C1CCC1C       2.33886    1.245410    0.927740   0.5636   91.24 -0.2550  0.0561  0.3111  1364.7419  0.204235 -351.119930 -351.109815 -351.108870 -351.154681  38.482 -2193.244356 -2207.339464 -2220.379728 -2039.310124
57044    gdb_57045                 CC(C#C)C1CCC1O       2.45652    1.234150    0.950490   1.7126   84.60 -0.2499  0.0639  0.3138  1314.0286  0.180447 -387.045073 -387.035107 -387.034163 -387.079849  37.393 -2009.937682 -2022.348555 -2034.203455 -1869.134075
57045    gdb_57046                 CC(C#C)C1COC1C       2.37616    1.285090    0.921810   1.5064   83.71 -0.2432  0.0481  0.2913  1315.7923  0.180279 -387.043034 -387.033022 -387.032078 -387.078341  36.818 -2008.658192 -2021.040199 -2032.895099 -1868.187792
57046    gdb_57047                 CC(C#C)C1OCC1C       2.33920    1.327140    0.945120   1.3661   84.13 -0.2446  0.0492  0.2938  1301.8866  0.180507 -387.044415 -387.034444 -387.033500 -387.079578  36.728 -2009.524781 -2021.932517 -2033.787417 -1868.964020
57047    gdb_57048                 CC(C#C)C1OCC1O       2.35885    1.425850    0.980960   1.5698   77.16 -0.2505  0.0401  0.2906  1221.9934  0.157067 -422.971682 -422.962129 -422.961185 -423.006190  35.261 -1827.550937 -1838.443238 -1849.112146 -1699.694095
57048    gdb_57049                 CC(C#N)C1CCC1C       2.35739    1.250940    0.930640   3.9267   85.96 -0.2960  0.0378  0.3338  1337.7818  0.194042 -367.229258 -367.219485 -367.218541 -367.263925  36.382 -2113.244489 -2126.665024 -2139.112920 -1965.634919
57049    gdb_57050                 CC(C#N)C1CCC1O       2.47552    1.249840    0.956300   4.4611   79.33 -0.2700  0.0460  0.3160  1282.5649  0.170226 -403.155183 -403.145539 -403.144595 -403.189916  35.305 -1930.428527 -1942.152278 -1953.414182 -1795.975311
57050    gdb_57051                 CC(C#N)C1CCN1C       2.21229    1.339700    1.068500   4.4056   83.27 -0.2246  0.0417  0.2663  1250.4884  0.182118 -383.267203 -383.257492 -383.256548 -383.301984  35.417 -1988.451147 -2001.021407 -2012.876307 -1847.290487
57051    gdb_57052                 CC(C#N)C1COC1C       2.36764    1.319620    0.928260   2.9203   78.63 -0.2556  0.0294  0.2851  1282.1691  0.169997 -403.151367 -403.141679 -403.140735 -403.186688  34.753 -1928.033953 -1939.730093 -1950.991997 -1793.949712
57052    gdb_57053                 CC(C#N)C1NCC1O       2.37597    1.394910    0.971050   3.5230   75.66 -0.2370  0.0323  0.2693  1227.8123  0.159303 -419.198219 -419.188834 -419.187890 -419.232813  34.264 -1808.829833 -1819.826928 -1830.495836 -1680.666767
57053    gdb_57054                 CC(C#N)C1OCC1C       2.32844    1.356590    0.947250   3.0101   78.90 -0.2623  0.0298  0.2922  1271.9952  0.170204 -403.152858 -403.143201 -403.142256 -403.188178  34.685 -1928.969569 -1940.685162 -1951.946438 -1794.884700
57054    gdb_57055                 CC(C#N)C1OCC1O       2.35739    1.445810    0.987520   2.1563   71.87 -0.2677  0.0246  0.2923  1193.8566  0.146724 -439.079921 -439.070665 -439.069721 -439.114411  33.287 -1746.867712 -1757.057203 -1767.133115 -1625.376949
57055    gdb_57056                 CC(C#N)N1CCC1C       2.29392    1.167790    1.117560   3.1597   83.39 -0.2351  0.0325  0.2676  1280.1791  0.181839 -383.271560 -383.261752 -383.260808 -383.306394  35.785 -1991.185203 -2003.694595 -2015.549495 -1850.057802
57056    gdb_57057                 CC1CCC1C(N)C#N       2.08165    1.355840    1.203470   2.6228   81.82 -0.2667  0.0274  0.2941  1200.5557  0.183222 -383.269918 -383.260265 -383.259321 -383.304317  35.899 -1990.154834 -2002.761489 -2014.616389 -1848.754466
57057    gdb_57058                 CC1CCC1C(O)C#C       2.66708    1.163190    0.895720   1.3620   84.44 -0.2582  0.0312  0.2895  1348.2141  0.180568 -387.042179 -387.032235 -387.031290 -387.076977  37.285 -2008.121671 -2020.546350 -2032.400622 -1867.331870
57058    gdb_57059                 CC1CCC1C(O)C#N       2.66470    1.167450    0.900190   3.6460   79.21 -0.2890  0.0111  0.3001  1320.0064  0.170375 -403.149050 -403.139512 -403.138568 -403.183597  35.174 -1926.580014 -1938.370281 -1949.632185 -1792.010082
57059    gdb_57060                 CC1COC1C(N)C#N       2.14059    1.455930    1.196720   2.8274   74.72 -0.2606  0.0258  0.2864  1146.5671  0.159619 -419.193600 -419.184216 -419.183272 -419.227936  34.055 -1805.931369 -1816.929092 -1827.598000 -1677.606406
57060    gdb_57061                 CC1COC1C(O)C#C       2.69290    1.233660    0.918680   1.2825   77.59 -0.2432  0.0250  0.2682  1285.0346  0.156568 -422.963584 -422.953694 -422.952750 -422.999003  35.660 -1822.469369 -1833.150199 -1843.819107 -1695.184188
57061    gdb_57062                 CC1COC1C(O)C#N       2.68344    1.242400    0.924100   4.7180   72.28 -0.2632  0.0046  0.2678  1256.5927  0.146243 -439.069192 -439.059657 -439.058713 -439.104697  33.607 -1740.135168 -1750.149584 -1760.225496 -1619.281327
57062    gdb_57063                 CC1OCC1C(N)C#N       2.21842    1.333600    1.153590   3.5000   75.02 -0.2528  0.0190  0.2719  1178.0066  0.159184 -419.191135 -419.181578 -419.180634 -419.226323  34.211 -1804.384559 -1815.273723 -1825.942631 -1676.594234
57063    gdb_57064                 CC1OCC1C(O)C#C       2.71345    1.210250    0.903560   2.2055   77.28 -0.2441  0.0236  0.2677  1289.9650  0.156660 -422.965275 -422.955469 -422.954525 -423.000450  35.585 -1823.530486 -1834.264028 -1844.932936 -1696.092194
57064    gdb_57065                 CC1OCC1C(O)C#N       2.71192    1.219100    0.909670   2.9046   72.22 -0.2594  0.0029  0.2623  1260.2855  0.146261 -439.070902 -439.061448 -439.060503 -439.105877  33.581 -1741.208208 -1751.273453 -1761.348737 -1620.021788
57065    gdb_57066                 CN1CCC1C(N)C#N       2.76021    1.150610    0.881130   4.6575   80.35 -0.2316  0.0218  0.2534  1336.0296  0.171286 -399.308812 -399.299213 -399.298268 -399.343561  35.019 -1865.956997 -1877.708358 -1888.969635 -1731.153631
57066    gdb_57067                 CN1CCC1C(O)C#N       2.54382    1.305340    1.035950   4.5621   76.38 -0.2462  0.0236  0.2698  1204.7928  0.159210 -419.194038 -419.184912 -419.183967 -419.228103  33.479 -1806.206218 -1817.365838 -1828.034118 -1677.711200
57067    gdb_57068                 NC(C#N)C1CCC1O       2.49706    1.250860    0.962780   5.3770   75.79 -0.2534  0.0293  0.2827  1255.6752  0.159299 -419.194536 -419.184991 -419.184047 -419.229200  34.895 -1806.518717 -1817.415411 -1828.084319 -1678.399577
57068    gdb_57069                 NC(C#N)C1NCC1O       2.52139    1.272080    0.959050   4.0555   72.54 -0.2467  0.0261  0.2727  1234.0365  0.148564 -435.236630 -435.227429 -435.226484 -435.270962  33.688 -1684.328910 -1694.552286 -1704.627571 -1562.378811
57069    gdb_57070                 NC(C#N)C1OCC1O       3.00792    1.165450    1.027560   7.2695   68.46 -0.2519  0.0305  0.2824  1184.3341  0.135881 -455.116697 -455.107594 -455.106649 -455.150875  32.819 -1621.340811 -1630.737131 -1640.219420 -1506.031640
57070    gdb_57071                 OC(C#C)C1CCC1O       2.93545    1.185220    1.015600   2.5683   76.78 -0.2497  0.0210  0.2707  1220.4009  0.157852 -422.972664 -422.963401 -422.962457 -423.006552  35.267 -1828.167150 -1839.241429 -1849.910337 -1699.921253
57071    gdb_57072                 OC(C#C)C1OCC1O       3.15089    1.185990    1.033540   1.1757   70.05 -0.2599  0.0248  0.2846  1177.0532  0.134587 -458.896578 -458.887824 -458.886879 -458.930198  32.823 -1644.089268 -1653.705216 -1663.187504 -1528.790137
57072    gdb_57073                 OC(C#N)C1CCC1O       2.54212    1.245170    0.962370   4.4371   72.31 -0.2742  0.0168  0.2909  1237.7843  0.146596 -439.074294 -439.064892 -439.063948 -439.108970  34.072 -1743.336719 -1753.434594 -1763.510506 -1621.962673
57073    gdb_57074                 OC(C#N)C1NCC1O       3.13848    1.158580    1.015410   3.8757   68.78 -0.2642  0.0142  0.2784  1183.2058  0.136961 -455.124347 -455.115910 -455.114966 -455.157758  31.471 -1626.141255 -1635.955496 -1645.438412 -1510.350785
57074    gdb_57075                 OC(C#N)C1OCC1O       3.15950    1.178560    1.036430   3.5044   64.97 -0.2840  0.0038  0.2878  1153.8003  0.124126 -475.001527 -474.993096 -474.992152 -475.034994  30.894 -1561.341538 -1570.270991 -1579.160911 -1452.323772
57075    gdb_57076                CC(C#C)C1CCC=C1       3.00624    1.126130    0.855420   0.7336   90.29 -0.2364  0.0267  0.2631  1378.7322  0.182065 -349.938991 -349.929724 -349.928780 -349.973069  35.375 -2080.046125 -2092.896255 -2104.751155 -1939.060541
57076    gdb_57077                CC(C#C)C1COC=N1       2.52115    1.397320    1.164470   1.3987   76.88 -0.2480  0.0192  0.2671  1129.6918  0.147327 -401.930243 -401.921407 -401.920463 -401.964206  32.421 -1789.619272 -1800.072945 -1810.148857 -1668.053836
57077    gdb_57078                CC(C#C)C1OCC=C1       3.06598    1.198710    0.909330   1.2727   83.50 -0.2338  0.0138  0.2476  1287.5908  0.157820 -385.861588 -385.852507 -385.851562 -385.895655  33.869 -1895.141813 -1906.330926 -1916.999207 -1767.264264
57078    gdb_57079                CC(C#N)C1CCC=C1       3.01958    1.132380    0.859790   4.1647   84.87 -0.2501  0.0140  0.2641  1349.2097  0.171872 -366.048185 -366.039262 -366.038318 -366.082153  33.270 -1999.962172 -2012.138984 -2023.400888 -1865.284935
57079    gdb_57080                CC(C#N)C1COC=N1       2.57855    1.390490    1.170150   3.9341   71.96 -0.2625  0.0051  0.2675  1107.0448  0.137002 -418.038391 -418.029868 -418.028923 -418.072313  30.373 -1708.878944 -1718.639847 -1728.122135 -1593.665155
57080    gdb_57081                CC(C#N)C1OCC=C1       3.06960    1.206980    0.914780   3.6077   78.19 -0.2506  0.0003  0.2509  1258.1852  0.147548 -401.970158 -401.961417 -401.960473 -402.004084  31.809 -1814.666294 -1825.179580 -1835.255492 -1693.077640
57081    gdb_57082                CC(C#N)N1CCN=C1       3.24230    1.118000    0.981640   4.5832   77.68 -0.2258  0.0138  0.2396  1244.8766  0.148706 -398.146395 -398.137565 -398.136621 -398.180628  31.548 -1764.381488 -1774.838298 -1784.914210 -1642.625289
57082    gdb_57083                NC(C#N)C1CCC=C1       2.41280    1.405810    1.181090   4.3078   79.47 -0.2450  0.0033  0.2483  1137.2996  0.160896 -382.087054 -382.078186 -382.077242 -382.121027  32.847 -1875.748648 -1887.070793 -1897.739701 -1747.451923
57083    gdb_57084                NC(C#N)C1COC=N1       3.25521    1.179320    0.911660   3.9859   69.57 -0.2631  0.0053  0.2684  1215.5532  0.126276 -434.080297 -434.071901 -434.070957 -434.114166  29.911 -1586.571165 -1595.522581 -1604.412501 -1477.701491
57084    gdb_57085                NC(C#N)C1OCC=C1       3.48569    1.129050    1.045440   6.1509   74.07 -0.2503 -0.0105  0.2398  1178.5397  0.136627 -418.008901 -418.000319 -417.999374 -418.042633  31.244 -1690.373704 -1700.097584 -1709.579872 -1575.040687
57085    gdb_57086                OC(C#C)C1CCC=C1       2.96647    1.183630    0.913210   1.2202   82.74 -0.2374  0.0179  0.2553  1285.8385  0.158558 -385.861625 -385.852558 -385.851614 -385.895778  34.088 -1895.165031 -1906.362929 -1917.031837 -1767.341448
57086    gdb_57087                OC(C#C)C1COC=N1       3.31070    1.170390    0.911560   1.2361   71.01 -0.2489  0.0141  0.2629  1222.2277  0.123575 -437.851488 -437.842792 -437.841848 -437.885593  31.313 -1603.866568 -1612.630359 -1621.520279 -1495.505177
57087    gdb_57088                OC(C#C)C1OCC=C1       3.60509    1.114800    1.042990   2.0965   75.65 -0.2427  0.0073  0.2500  1191.9884  0.134418 -421.782522 -421.773806 -421.772861 -421.816361  32.289 -1709.193954 -1718.834375 -1728.316663 -1594.288271
57088    gdb_57089                OC(C#N)C1CCC=C1       2.95796    1.195410    0.920510   3.5946   77.46 -0.2541  0.0010  0.2551  1255.1277  0.148241 -401.968474 -401.959765 -401.958821 -402.002443  32.040 -1813.609569 -1824.142935 -1834.218847 -1692.047898
57089    gdb_57090                OC(C#N)C1COC=N1       3.30938    1.179370    0.917690   4.0031   65.89 -0.2673 -0.0033  0.2640  1192.7658  0.113278 -453.956630 -453.948325 -453.947381 -453.990515  29.230 -1521.239948 -1529.359915 -1537.656839 -1419.117879
57090    gdb_57091                OC(C#N)C1OCC=C1       3.64257    1.111420    1.044740   5.2845   70.52 -0.2625 -0.0080  0.2545  1167.4047  0.124205 -437.889396 -437.881091 -437.880147 -437.922959  30.153 -1627.654180 -1636.663326 -1645.553246 -1518.952678
57091    gdb_57092                 CC(C#C)C1CCCC1       2.86120    1.074830    0.823270   0.6754   91.11 -0.2567  0.0558  0.3125  1454.5308  0.205794 -351.145692 -351.135847 -351.134903 -351.181146  37.018 -2209.410243 -2223.674778 -2236.715670 -2055.917149
57092    gdb_57093                 CC(C#C)C1CCCO1       2.46478    1.278960    1.108570   1.4004   83.46 -0.2398  0.0549  0.2948  1233.2990  0.182049 -387.069948 -387.060519 -387.059575 -387.104488  35.259 -2025.546969 -2038.294814 -2050.149714 -1884.595270
57093    gdb_57094                 CC(C#C)C1CCOC1       2.93089    1.093330    0.834380   1.6899   83.90 -0.2463  0.0485  0.2948  1395.9486  0.182037 -387.064299 -387.054693 -387.053749 -387.099743  35.269 -2022.002170 -2034.638947 -2046.493847 -1881.617739
57094    gdb_57095                 CC(C#C)C1COCO1       2.53708    1.302730    1.115960   1.2334   76.03 -0.2497  0.0476  0.2973  1180.6484  0.158320 -422.991023 -422.981854 -422.980910 -423.025362  33.498 -1839.687588 -1850.820853 -1861.489761 -1711.724698
57095    gdb_57096                 CC(C#C)C1OCCO1       3.08455    1.178320    0.901840   1.6086   77.79 -0.2478  0.0563  0.3041  1300.0921  0.157818 -422.994232 -422.984875 -422.983931 -423.029497  33.781 -1841.701264 -1852.716557 -1863.385465 -1714.319447
57096    gdb_57097                 CC(C#N)C1CCCC1       2.88059    1.077980    0.826380   4.0556   85.84 -0.3101  0.0376  0.3477  1425.8561  0.195576 -367.255230 -367.245704 -367.244759 -367.290727  34.934 -2129.542153 -2143.117683 -2155.564951 -1982.453416
57097    gdb_57098                 CC(C#N)C1CCCO1       2.39231    1.391970    1.146860   3.6840   78.26 -0.2604  0.0366  0.2969  1175.0544  0.171846 -403.179130 -403.170047 -403.169103 -403.213446  33.154 -1945.455485 -1957.531268 -1968.793172 -1810.740598
57098    gdb_57099                 CC(C#N)C1CCOC1       2.89245    1.137490    0.878630   4.3506   78.87 -0.2621  0.0327  0.2948  1330.3457  0.172051 -403.172625 -403.163548 -403.162604 -403.207551  33.025 -1941.373539 -1953.453087 -1964.714991 -1807.041432
57099    gdb_57100                 CC(C#N)C1COCO1       2.59504    1.301550    1.124520   3.4823   71.06 -0.2680  0.0292  0.2972  1154.9342  0.148030 -439.099253 -439.090422 -439.089478 -439.133528  31.443 -1758.998716 -1769.454898 -1779.530810 -1637.373039
57100    gdb_57101                 CC(C#N)C1OCCO1       3.09169    1.188260    0.909790   4.9049   72.60 -0.2686  0.0360  0.3047  1267.8563  0.147579 -439.102530 -439.093529 -439.092585 -439.137615  31.722 -1761.055063 -1771.404569 -1781.480481 -1639.937668
57101    gdb_57102                 CC(C#N)N1CCCC1       2.68979    1.151720    1.031230   3.4001   82.62 -0.2311  0.0342  0.2653  1284.2443  0.183860 -383.290880 -383.281384 -383.280440 -383.328109  34.069 -2003.308677 -2016.013852 -2027.868752 -1863.684160
57102    gdb_57103                 NC(C#N)C1CCCC1       2.91039    1.083820    0.830480   4.7554   82.19 -0.2584  0.0250  0.2834  1396.6670  0.184687 -383.295072 -383.285676 -383.284731 -383.330525  34.479 -2005.939195 -2018.707121 -2030.561393 -1865.200221
57103    gdb_57104                 NC(C#N)C1CCCO1       2.39233    1.423850    1.163010   4.5276   74.58 -0.2520  0.0287  0.2807  1139.0275  0.161181 -419.219760 -419.210890 -419.209946 -419.253733  32.572 -1822.347004 -1833.667267 -1844.336175 -1693.794256
57104    gdb_57105                 NC(C#N)C1CCOC1       2.51130    1.261310    1.066770   3.9587   74.07 -0.2597  0.0181  0.2778  1196.8105  0.161167 -419.211627 -419.202633 -419.201689 -419.246462  32.608 -1817.243474 -1828.485925 -1839.154833 -1689.231638
57105    gdb_57106                 NC(C#N)C1COCO1       2.59702    1.327330    1.140570   3.9346   67.41 -0.2608  0.0200  0.2808  1119.3117  0.137189 -455.139183 -455.130488 -455.129544 -455.173264  30.967 -1635.450979 -1645.103322 -1654.586238 -1520.080939
57106    gdb_57107                 NC(C#N)C1OCCO1       2.53798    1.416180    1.205220   2.3206   67.77 -0.2668  0.0280  0.2947  1090.1624  0.137184 -455.146751 -455.138075 -455.137131 -455.180708  31.011 -1640.199967 -1649.864233 -1659.347149 -1524.752116
57107    gdb_57108                 OC(C#C)C1CCCC1       3.11497    1.041110    0.901800   1.3147   83.69 -0.2628  0.0317  0.2945  1364.6080  0.182422 -387.068385 -387.058801 -387.057856 -387.103855  35.664 -2024.566172 -2037.216754 -2049.071026 -1884.198056
57108    gdb_57109                 OC(C#C)C1CCCO1       2.91594    1.190420    0.917870   1.1353   77.31 -0.2415  0.0332  0.2747  1284.0455  0.158230 -422.990480 -422.981187 -422.980243 -423.025159  34.176 -1839.346851 -1850.402304 -1861.071212 -1711.597313
57109    gdb_57110                 OC(C#C)C1CCOC1       2.95028    1.130000    0.872220   1.3286   76.66 -0.2508  0.0257  0.2765  1314.4665  0.158567 -422.986752 -422.977514 -422.976570 -423.021610  33.934 -1837.007497 -1848.097464 -1858.766372 -1709.370284
57110    gdb_57111                 OC(C#C)C1COCO1       3.03015    1.206080    0.937650   1.6312   70.08 -0.2527  0.0268  0.2795  1225.7721  0.134498 -458.912966 -458.903955 -458.903011 -458.947371  32.387 -1654.372885 -1663.827563 -1673.310479 -1539.566349
57111    gdb_57112                 OC(C#C)C1OCCO1       3.53751    1.129080    1.054940   2.0163   70.07 -0.2509  0.0336  0.2846  1181.2431  0.134882 -458.917153 -458.908390 -458.907446 -458.951086  32.035 -1657.000265 -1666.610566 -1676.093482 -1541.897545
57112    gdb_57113                 OC(C#N)C1CCCC1       2.97088    1.074500    0.832760   3.5656   78.81 -0.2960  0.0129  0.3089  1378.8266  0.171850 -403.175503 -403.166176 -403.165232 -403.211257  33.749 -1943.179510 -1955.102181 -1966.364085 -1809.366981
57113    gdb_57114                 OC(C#N)C1CCCO1       2.90623    1.202900    0.926950   4.6474   72.13 -0.2618  0.0129  0.2747  1252.4278  0.148008 -439.096850 -439.087967 -439.087023 -439.131227  32.076 -1757.490812 -1767.914364 -1777.990276 -1635.929141
57114    gdb_57115                 OC(C#N)C1CCOC1       2.94182    1.172320    0.930710   3.8903   71.78 -0.2657  0.0090  0.2747  1247.9754  0.148413 -439.093847 -439.085032 -439.084088 -439.128325  31.773 -1755.606402 -1766.072625 -1776.148537 -1634.108110
57115    gdb_57116                 OC(C#N)C1COCO1       3.00600    1.224500    0.951530   3.6727   65.02 -0.2739  0.0058  0.2797  1191.1402  0.124212 -475.018430 -475.009829 -475.008884 -475.052528  30.317 -1571.948323 -1580.771100 -1589.660392 -1463.326515
57116    gdb_57117                 OC(C#N)C1OCCO1       2.52137    1.452450    1.225500   3.6409   63.93 -0.2733  0.0165  0.2898  1057.8076  0.124554 -475.023886 -475.015443 -475.014499 -475.057698  30.021 -1575.372012 -1584.293935 -1593.183855 -1466.570737
57117    gdb_57118               CC(=O)C(O)C#CC#C       3.18988    0.798630    0.687450   2.8857   84.08 -0.2493 -0.0459  0.2034  1586.9778  0.108128 -420.585539 -420.575624 -420.574680 -420.621762  34.610 -1585.927969 -1593.038901 -1601.335825 -1485.889229
57118    gdb_57119               CC(=O)C(O)C#CC#N       3.20580    0.793620    0.683220   4.3980   76.82 -0.2831 -0.0666  0.2165  1560.7704  0.097888 -436.684155 -436.674630 -436.673686 -436.720208  32.347 -1499.206225 -1505.672705 -1513.376633 -1405.438182
57119    gdb_57120               CC(C#CC#C)C(C)=O       3.46724    0.763030    0.672110   1.8885   91.61 -0.2394 -0.0278  0.2116  1646.2793  0.131511 -384.660993 -384.650612 -384.649667 -384.697778  36.400 -1769.609265 -1778.205511 -1787.687800 -1656.808248
57120    gdb_57121               CC(C#CC#C)C(N)=O       3.72838    0.774980    0.658620   2.6707   88.50 -0.2417 -0.0245  0.2172  1625.2755  0.121627 -400.735572 -400.725559 -400.724615 -400.771441  35.776 -1667.804088 -1675.742077 -1684.631997 -1560.805646
57121    gdb_57122               CC(C#CC#N)C(C)=O       3.19368    0.791400    0.667590   3.5707   84.60 -0.2650 -0.0525  0.2124  1612.1901  0.121138 -400.761984 -400.751942 -400.750998 -400.798410  34.228 -1684.377856 -1692.297647 -1701.187567 -1577.728936
57122    gdb_57123               CC(C#CC#N)C(N)=O       3.70751    0.773410    0.656130   1.9119   81.50 -0.2657 -0.0518  0.2139  1595.9463  0.111363 -416.834919 -416.825268 -416.824324 -416.870660  33.579 -1581.541053 -1588.817020 -1597.113944 -1480.839664
57123    gdb_57124               NC(=O)C(O)C#CC#C       3.56383    0.788720    0.676380   4.0010   80.34 -0.2498 -0.0323  0.2175  1568.6510  0.098305 -436.657888 -436.648487 -436.647542 -436.692852  33.904 -1482.723446 -1489.267737 -1496.971038 -1388.272046
57124    gdb_57125               NC(=O)C(O)C#CC#N       3.50533    0.786450    0.677300   4.4988   73.23 -0.2826 -0.0593  0.2233  1538.3081  0.088033 -452.756442 -452.747394 -452.746449 -452.791298  31.700 -1395.962796 -1401.839418 -1408.949723 -1307.821000
57125    gdb_57126               NC(C#CC#C)C(N)=O       3.61801    0.787910    0.666250   3.2721   84.36 -0.2408 -0.0303  0.2105  1592.3784  0.110816 -416.776736 -416.766910 -416.765966 -416.812051  35.236 -1545.030697 -1552.196850 -1560.493774 -1444.061989
57126    gdb_57127       [NH3+]C(C#CC#C)C([O-])=O       3.77028    0.762720    0.657850   4.9331   80.32 -0.2518 -0.0307  0.2211  1602.3302  0.099366 -436.655738 -436.646601 -436.645656 -436.690509  32.652 -1481.374301 -1488.084255 -1495.787556 -1386.801793
57127    gdb_57128               NC(C#CC#N)C(N)=O       3.59032    0.785690    0.664740   2.9761   77.35 -0.2621 -0.0577  0.2044  1563.1478  0.100467 -432.875423 -432.865907 -432.864963 -432.910702  33.101 -1458.353506 -1464.825007 -1472.528935 -1363.739582
57128    gdb_57129                CC(C#CC#C)C1CC1       3.43827    0.740690    0.630580   1.2608   98.65 -0.2387 -0.0082  0.2305  1762.6898  0.156955 -348.692445 -348.682611 -348.681667 -348.727620  36.262 -1925.678911 -1936.396138 -1947.065046 -1798.752666
57129    gdb_57130                CC(C#CC#C)C1CN1       2.74782    0.906820    0.740420   1.4554   93.36 -0.2453 -0.0202  0.2252  1542.0011  0.145935 -364.732489 -364.722883 -364.721938 -364.767405  35.096 -1802.202710 -1812.173828 -1822.249113 -1681.491314
57130    gdb_57131                CC(C#CC#C)C1CO1       2.88436    0.886810    0.733920   1.8329   89.89 -0.2440 -0.0145  0.2295  1537.8877  0.133057 -384.613061 -384.603530 -384.602586 -384.648035  34.357 -1739.531504 -1748.661133 -1758.144049 -1625.594067
57131    gdb_57132                CC(C#CC#C)N1CC1       3.66175    0.761730    0.650260   1.5578   95.53 -0.2390 -0.0149  0.2241  1697.2027  0.145074 -364.724745 -364.715150 -364.714206 -364.759587  35.185 -1797.343281 -1807.321301 -1817.397213 -1676.585449
57132    gdb_57133                CC(C#CC#N)C1CC1       3.42130    0.740570    0.629930   5.4548   91.15 -0.2794 -0.0349  0.2444  1728.7705  0.146918 -364.793663 -364.784242 -364.783298 -364.828695  33.876 -1840.589946 -1850.677153 -1860.753065 -1719.951341
57133    gdb_57134                CC(C#CC#N)C1CN1       2.75433    0.901710    0.737480   4.3186   86.01 -0.2591 -0.0474  0.2116  1515.5183  0.135716 -380.832130 -380.822885 -380.821941 -380.866991  32.842 -1716.124163 -1725.432632 -1734.915548 -1601.755628
57134    gdb_57135                CC(C#CC#N)C1CO1       2.88208    0.886650    0.733480   5.3525   82.53 -0.2791 -0.0418  0.2373  1506.6639  0.122907 -400.713346 -400.704195 -400.703250 -400.748217  32.064 -1653.857073 -1662.335974 -1671.225267 -1546.232377
57135    gdb_57136                CC(C#CC#N)N1CC1       3.66120    0.759310    0.648570   5.5216   87.95 -0.2583 -0.0418  0.2164  1666.1211  0.134933 -380.825185 -380.815974 -380.815029 -380.859904  32.895 -1711.766113 -1721.095917 -1730.578206 -1597.308472
57136    gdb_57137                NC(C#CC#N)C1CN1       4.32337    0.697390    0.645050   3.4592   84.36 -0.2557 -0.0489  0.2068  1671.0228  0.125350 -396.875656 -396.866623 -396.865679 -396.910333  32.174 -1594.832949 -1603.385269 -1612.275189 -1486.726326
57137    gdb_57138                NC(C#CC#N)C1CO1       4.29659    0.704360    0.647900   3.8292   79.18 -0.2676 -0.0509  0.2167  1642.0316  0.112250 -416.754731 -416.745806 -416.744861 -416.789292  31.502 -1531.222361 -1538.953900 -1547.250196 -1429.780512
57138    gdb_57139                OC(C#CC#C)C1CC1       4.26670    0.707500    0.652960   1.1639   91.09 -0.2483 -0.0256  0.2227  1701.5151  0.133378 -384.613750 -384.604188 -384.603244 -384.648774  34.977 -1739.963858 -1749.074033 -1758.556949 -1626.057797
57139    gdb_57140                OC(C#CC#C)C1CN1       4.34975    0.711510    0.656900   2.1676   87.41 -0.2459 -0.0341  0.2118  1663.5691  0.122422 -400.654478 -400.645124 -400.644180 -400.689262  33.849 -1616.916873 -1625.268390 -1634.158310 -1509.237584
57140    gdb_57141                OC(C#CC#C)C1CO1       3.65092    0.746430    0.638560   1.5077   84.27 -0.2521 -0.0305  0.2216  1665.6671  0.109180 -420.532756 -420.523311 -420.522367 -420.567936  33.365 -1552.806161 -1560.212022 -1568.508946 -1452.112929
57141    gdb_57142                OC(C#CC#N)C1CC1       4.25690    0.704720    0.650170   4.1220   83.66 -0.2878 -0.0522  0.2357  1672.0628  0.123304 -400.713121 -400.703987 -400.703043 -400.748000  32.590 -1653.715883 -1662.205453 -1671.095373 -1546.096207
57142    gdb_57143                OC(C#CC#N)C1CN1       4.34148    0.708480    0.654010   2.6509   80.15 -0.2634 -0.0611  0.2023  1634.6199  0.112338 -416.752783 -416.743875 -416.742931 -416.787374  31.465 -1529.999974 -1537.742180 -1546.039104 -1428.576949
57143    gdb_57144                OC(C#CC#N)C1CO1       3.62044    0.746940    0.637980   4.7799   76.73 -0.2843 -0.0568  0.2275  1632.3809  0.099070 -436.631315 -436.622298 -436.621354 -436.666301  31.024 -1466.048649 -1472.833904 -1480.537832 -1371.611055
57144    gdb_57145               CC(=O)C(O)C#CC=O       3.00904    0.797720    0.670460   1.7848   74.08 -0.2753 -0.0739  0.2015  1597.9744  0.108026 -457.751657 -457.741574 -457.740630 -457.788841  33.378 -1553.492656 -1560.497539 -1568.794463 -1453.800929
57145    gdb_57146               CC(C#CC=O)C(C)=O       3.13702    0.770370    0.676340   1.8086   81.41 -0.2552 -0.0683  0.1870  1636.6224  0.131392 -421.826712 -421.816060 -421.815116 -421.865265  35.188 -1736.923577 -1745.349140 -1754.832056 -1624.975971
57146    gdb_57147               CC(C#CC=O)C(N)=O       3.28716    0.800920    0.661420   1.2973   77.60 -0.2553 -0.0719  0.1834  1608.2798  0.121582 -437.901673 -437.891476 -437.890532 -437.939004  34.486 -1635.358107 -1643.180007 -1652.069927 -1529.021060
57147    gdb_57148               NC(=O)C(O)C#CC=O       3.29915    0.794440    0.666020   1.8107   70.53 -0.2751 -0.0735  0.2016  1571.2504  0.098291 -473.824453 -473.814910 -473.813966 -473.860348  32.615 -1450.568630 -1457.023187 -1464.727115 -1356.445417
57148    gdb_57149                CC(C#CC=O)C1CC1       3.41593    0.701670    0.609070   4.0363   88.35 -0.2617 -0.0566  0.2051  1811.5027  0.156811 -385.858591 -385.848467 -385.847523 -385.896346  34.974 -1893.261169 -1903.795790 -1914.464698 -1767.697873
57149    gdb_57150                CC(C#CC=O)C1CN1       2.50997    0.935400    0.747810   3.8247   83.20 -0.2500 -0.0671  0.1829  1525.1852  0.145870 -401.898336 -401.888497 -401.887553 -401.934805  33.833 -1769.597343 -1779.421624 -1789.497536 -1649.604444
57150    gdb_57151                CC(C#CC=O)C1CO1       2.64383    0.914440    0.733340   3.9459   79.51 -0.2667 -0.0624  0.2043  1526.1935  0.132982 -421.779087 -421.769323 -421.768379 -421.815657  33.082 -1707.038461 -1716.021252 -1725.504168 -1593.846505
57151    gdb_57152                CC(C#CC=O)N1CC1       3.20514    0.772230    0.646140   4.1425   85.10 -0.2495 -0.0601  0.1894  1699.8403  0.144851 -401.890787 -401.880921 -401.879977 -401.927323  33.992 -1764.860277 -1774.667616 -1784.743528 -1644.909422
57152    gdb_57153                OC(C#CC=O)C1CC1       3.88124    0.693040    0.634650   2.7142   80.93 -0.2707 -0.0658  0.2049  1733.1955  0.133404 -421.779368 -421.769640 -421.768696 -421.815569  33.634 -1707.214791 -1716.220172 -1725.703088 -1593.791284
57153    gdb_57154                OC(C#CC=O)C1CN1       3.95971    0.696890    0.638400   2.7347   77.65 -0.2568 -0.0723  0.1845  1694.7241  0.122340 -437.819704 -437.810167 -437.809222 -437.855639  32.581 -1583.921822 -1592.157878 -1601.047170 -1476.708772
57154    gdb_57155                OC(C#CC=O)C1CO1       3.20948    0.751560    0.627590   3.9885   74.02 -0.2739 -0.0705  0.2034  1678.6688  0.109102 -457.697537 -457.687885 -457.686941 -457.734116  32.104 -1519.531869 -1526.807208 -1535.104132 -1419.460499
57155    gdb_57156             CC(=O)C(O)C(=O)C#C       2.27967    1.351790    0.995230   4.9283   69.87 -0.2639 -0.0781  0.1858  1183.1835  0.107532 -457.750764 -457.740866 -457.739922 -457.786849  34.120 -1552.932290 -1560.053262 -1568.350186 -1452.550931
57156    gdb_57157             CC(C(C)=O)C(=O)C#C       2.00746    1.451360    1.009700   4.4764   76.67 -0.2543 -0.0718  0.1825  1217.6333  0.130968 -421.826143 -421.815805 -421.814860 -421.862749  35.802 -1736.566524 -1745.189125 -1754.671414 -1623.397158
57157    gdb_57158             CC(C(N)=O)C(=O)C#C       2.86949    1.066560    0.957120   2.6021   73.89 -0.2471 -0.0763  0.1708  1263.2286  0.121634 -437.901354 -437.891586 -437.890642 -437.937134  34.589 -1635.157932 -1643.249033 -1652.138953 -1527.847618
57158    gdb_57159             CC(C(N)=O)C(=O)C#N       2.11844    1.482870    1.014540   3.0690   67.99 -0.2747 -0.0971  0.1776  1154.6049  0.110233 -453.999172 -453.989416 -453.988472 -454.034877  33.534 -1547.935436 -1555.144887 -1563.441811 -1446.955433
57159    gdb_57160             CC(=N)N(C)C(=O)C#C       3.11135    1.217630    0.884630   1.2615   81.13 -0.2538 -0.0482  0.2057  1270.1407  0.133950 -418.002919 -417.993239 -417.992294 -418.038187  34.727 -1686.619945 -1695.654820 -1705.137108 -1572.250782
57160    gdb_57161             CC(=N)N(C)C(=O)C#N       3.10177    1.224300    0.887390   3.5933   75.28 -0.2766 -0.0722  0.2043  1243.2487  0.123371 -434.104022 -434.094643 -434.093699 -434.139058  32.920 -1601.458816 -1609.793391 -1618.683311 -1493.321445
57161    gdb_57162             CC(=O)N(C)C(=N)C#C       2.42071    1.486310    0.932820   1.6548   80.21 -0.2463 -0.0384  0.2079  1225.6310  0.133536 -418.002102 -417.992208 -417.991264 -418.038762  34.987 -1686.107270 -1695.007858 -1704.490774 -1572.611600
57162    gdb_57163             CC(=O)N(C)C(=N)C#N       2.44790    1.501950    0.941730   5.4767   74.93 -0.2735 -0.0626  0.2109  1195.3668  0.123046 -434.105417 -434.095850 -434.094906 -434.141434  33.078 -1602.334191 -1610.550794 -1619.440714 -1494.812407
57163    gdb_57164             CC(=O)N(C)C(=O)C#C       3.21124    1.177470    0.882500   5.8609   75.02 -0.2454 -0.0537  0.1917  1269.2762  0.120396 -437.891117 -437.881137 -437.880193 -437.927380  34.464 -1628.734122 -1636.692192 -1645.582112 -1521.726895
57164    gdb_57165             CC(=O)N(C)C(=O)C#N       3.22041    1.186450    0.877840   5.8437   69.41 -0.2674 -0.0776  0.1898  1244.9283  0.109777 -453.992156 -453.982394 -453.981450 -454.029670  32.631 -1543.532833 -1550.738519 -1559.035443 -1443.687993
57165    gdb_57166             CN(C(=O)C#C)C(=N)N       3.21772    1.225480    0.895300   0.8334   77.41 -0.2343 -0.0490  0.1853  1235.3820  0.123055 -434.065985 -434.056561 -434.055617 -434.100484  34.381 -1577.590256 -1585.896593 -1594.786513 -1469.115913
57166    gdb_57167             CN(C(=O)C#N)C(=N)N       3.20895    1.232120    0.897540   3.4978   71.65 -0.2525 -0.0730  0.1795  1209.0362  0.112432 -450.166488 -450.157326 -450.156382 -450.200855  32.692 -1492.052622 -1499.634186 -1507.931110 -1389.872822
57167    gdb_57168             CN(C(=N)C#C)C(=O)N       3.21364    1.222640    0.890660   3.5219   76.23 -0.2477 -0.0454  0.2023  1232.3101  0.123014 -434.078266 -434.068756 -434.067812 -434.113083  34.289 -1585.296694 -1593.549065 -1602.438985 -1477.021899
57168    gdb_57169             CN(C(=N)C#N)C(=O)N       3.21420    1.225870    0.892430   1.8353   70.86 -0.2697 -0.0701  0.1995  1206.8881  0.112414 -450.178997 -450.169757 -450.168812 -450.213702  32.518 -1499.902132 -1507.434750 -1515.731047 -1397.934430
57169    gdb_57170             CN(C(=O)C#C)C(=O)N       3.24527    1.229260    0.896600   2.1790   71.40 -0.2706 -0.0568  0.2138  1211.4804  0.110639 -453.977451 -453.967988 -453.967043 -454.012315  33.464 -1534.305313 -1541.698624 -1549.994921 -1432.797575
57170    gdb_57171             CN(C(=O)C#N)C(=O)N       3.24054    1.232690    0.898080   1.9197   65.89 -0.2902 -0.0820  0.2082  1186.7946  0.100032 -470.076771 -470.067584 -470.066639 -470.111522  31.724 -1448.025336 -1454.702659 -1462.405959 -1352.824063
57171    gdb_57172     NC(=[NH2+])[C-](O)C(=O)C#N       3.12593    1.200390    0.870220   7.7722   73.65 -0.2122 -0.0585  0.1538  1223.2273  0.099429 -470.041313 -470.031883 -470.030939 -470.075378  34.012 -1425.775122 -1432.299960 -1440.003888 -1330.143377
57172    gdb_57173             NC(=O)C(O)C(=O)C#C       2.33523    1.399110    1.002340   5.9137   66.01 -0.2646 -0.0746  0.1900  1144.0214  0.097740 -473.824074 -473.814710 -473.813766 -473.858769  33.401 -1450.330804 -1456.897685 -1464.601613 -1355.454581
57173    gdb_57174             CC(C(N)=O)C(=O)C=O       2.15152    1.358750    1.282720   4.1028   66.18 -0.2470 -0.0860  0.1610  1097.3422  0.120976 -475.072856 -475.062925 -475.061980 -475.108315  34.375 -1606.101128 -1614.089317 -1622.978610 -1498.333360
57174    gdb_57175             CC(=N)N(C)C(=O)C=O       2.80424    1.255510    0.907790   1.3199   73.93 -0.2587 -0.0818  0.1769  1251.1382  0.133791 -455.175892 -455.166044 -455.165100 -455.212329  33.850 -1658.486207 -1667.415032 -1676.897948 -1544.594578
57175    gdb_57176             CC(=O)N(C)C(=N)C=O       2.64579    1.333430    0.921820   4.8033   73.75 -0.2581 -0.0618  0.1963  1239.9312  0.133820 -455.184138 -455.174408 -455.173464 -455.219463  33.748 -1663.660646 -1672.663518 -1682.146434 -1549.071227
57176    gdb_57177             CC(=O)N(C)C(=O)C=O       2.76912    1.254940    0.931050   4.2689   68.28 -0.2477 -0.0909  0.1568  1229.6275  0.120694 -475.065371 -475.055558 -475.054614 -475.101078  33.391 -1601.404223 -1609.466459 -1618.356379 -1493.792077
57177    gdb_57178             CN(C(=O)C=O)C(=N)N       2.90429    1.278150    0.909860   1.6728   70.28 -0.2413 -0.0836  0.1577  1216.4237  0.123038 -471.238736 -471.229224 -471.228279 -471.274072  33.392 -1549.317211 -1557.567699 -1566.456992 -1441.112069
57178    gdb_57179             CN(C(=N)C=O)C(=O)N       3.32605    1.125540    0.845490   1.1851   69.34 -0.2575 -0.0917  0.1658  1276.0115  0.123538 -471.251164 -471.241847 -471.240903 -471.287203  32.825 -1557.115893 -1565.488745 -1574.378665 -1449.351890
57179    gdb_57180             CN(C(=O)C=O)C(=O)N       2.97777    1.268530    0.894550   1.3536   64.84 -0.2710 -0.0948  0.1762  1203.7393  0.110893 -491.150339 -491.140954 -491.140010 -491.186716  32.311 -1506.118236 -1513.559866 -1521.856790 -1405.303895
57180    gdb_57181     NC(=[NH2+])[C-](O)C(=O)C=O       2.84866    1.298160    0.892860   4.7141   76.21 -0.1833 -0.0737  0.1096  1207.9426  0.110741 -491.121141 -491.112120 -491.111176 -491.154590  33.664 -1487.796229 -1495.466271 -1503.763195 -1385.144541
57181    gdb_57182             NC(=O)C(O)C(=O)C=O       2.18533    1.495270    1.038610   3.6674   60.29 -0.2585 -0.1151  0.1434  1112.5519  0.098173 -511.002386 -510.993305 -510.992361 -511.036768  32.007 -1425.547336 -1432.291175 -1439.995103 -1330.218679
57182    gdb_57183             CC(=O)C(O)C(C)(C)C       2.20699    1.295590    1.072420   2.4476   81.57 -0.2342 -0.0164  0.2177  1284.5689  0.200836 -425.452707 -425.441281 -425.440336 -425.488957  42.188 -2128.713213 -2141.984401 -2155.024666 -1975.207569
57183    gdb_57184             CC(=O)C(O)C(C)(C)O       2.24449    1.350900    1.092570   2.7185   75.10 -0.2607 -0.0230  0.2378  1223.1060  0.177679 -461.391823 -461.380879 -461.379935 -461.427490  40.329 -1954.174723 -1965.970637 -1977.825537 -1813.418179
57184    gdb_57185             CC(C(C)=O)C(C)(C)C       2.14220    1.214570    1.119720   2.4045   88.65 -0.2366 -0.0106  0.2260  1331.1640  0.224748 -389.527010 -389.515368 -389.514424 -389.563396  43.232 -2311.672247 -2326.585626 -2340.812510 -2145.137006
57185    gdb_57186             CC(C(C)=O)C(C)(C)O       2.26461    1.206390    1.089680   1.3633   81.77 -0.2417 -0.0128  0.2288  1299.2103  0.201001 -425.458388 -425.446920 -425.445976 -425.494608  42.199 -2132.278092 -2145.522924 -2158.563817 -1978.753623
57186    gdb_57187             CC(C(N)=O)C(C)(C)C       2.16731    1.243680    1.136040   3.2536   85.15 -0.2399  0.0336  0.2735  1288.2506  0.214679 -405.600106 -405.588648 -405.587704 -405.636121  42.794 -2208.936474 -2223.076134 -2236.710022 -2048.545801
57187    gdb_57188             CC(C(N)=O)C(C)(C)O       2.31633    1.261900    1.141370   4.6182   78.39 -0.2477  0.0202  0.2679  1237.1337  0.191461 -441.537587 -441.526635 -441.525691 -441.572999  40.950 -2033.372006 -2046.051453 -2058.499349 -1885.717883
57188    gdb_57189     CC(C([O-])=O)C(C)(C)[NH3+]       2.27305    1.271650    1.141480   6.1774   77.82 -0.2427  0.0338  0.2765  1231.2107  0.192843 -441.534381 -441.524086 -441.523142 -441.568911  39.144 -2031.360212 -2044.451932 -2056.899828 -1883.152626
57189    gdb_57190     CC(C)(C)C([NH3+])C([O-])=O       2.29801    1.309010    1.038250   4.8492   77.54 -0.2495  0.0144  0.2640  1261.3551  0.192683 -441.529161 -441.518818 -441.517874 -441.563919  39.385 -2028.084615 -2041.146215 -2053.594111 -1880.020102
57190    gdb_57191             CC(C)(C)C(O)C(N)=O       2.23826    1.324550    1.100420   3.7712   78.18 -0.2559  0.0162  0.2721  1238.1409  0.191462 -441.531977 -441.521118 -441.520174 -441.567258  40.942 -2029.851680 -2042.589486 -2055.037382 -1882.115354
57191    gdb_57192     CC(C)([NH3+])C(N)C([O-])=O       2.29019    1.381580    1.082300   5.4786   74.60 -0.2408  0.0234  0.2642  1204.8609  0.181983 -457.584231 -457.574244 -457.573300 -457.618297  38.385 -1914.037364 -1926.433177 -1938.288077 -1771.915989
57192    gdb_57193     CC(C)([NH3+])C(O)C([O-])=O       2.38657    1.288940    1.146700   4.9425   71.10 -0.2476  0.0152  0.2628  1184.1041  0.169332 -477.461665 -477.451673 -477.450728 -477.496116  37.648 -1849.397035 -1860.901157 -1872.162434 -1714.254814
57193    gdb_57194     CC(C)(O)C([NH3+])C([O-])=O       2.40041    1.351860    1.060310   4.0822   70.61 -0.2569  0.0049  0.2618  1202.0463  0.169613 -477.463719 -477.453847 -477.452902 -477.498065  37.614 -1850.685938 -1862.265362 -1873.526638 -1715.477829
57194    gdb_57195             CC(C)(O)C(O)C(N)=O       2.33415    1.372370    1.093840   3.9776   71.33 -0.2574  0.0233  0.2807  1186.7190  0.168082 -477.468915 -477.458555 -477.457610 -477.503527  39.295 -1853.946475 -1865.219674 -1876.480951 -1718.905283
57195    gdb_57196             CC(=O)N(C)C(C)(C)C       2.31945    1.325790    1.054300   3.3413   86.27 -0.2308  0.0336  0.2643  1302.3177  0.214499 -405.584239 -405.573013 -405.572069 -405.620315  41.832 -2198.979789 -2213.265031 -2226.898919 -2038.627394
57196    gdb_57197             CC(C)(C)N(C)C(=O)N       2.33040    1.346010    1.077020   3.2079   82.44 -0.2285  0.0512  0.2797  1260.2667  0.204310 -421.647653 -421.636859 -421.635915 -421.682605  41.103 -2090.168473 -2103.835619 -2116.876511 -1935.488132
57197    gdb_57198             CC(=O)C(O)C1(C)CC1       2.38253    1.297890    1.095550   2.8099   78.53 -0.2575 -0.0265  0.2309  1224.8864  0.179537 -424.239522 -424.229381 -424.228436 -424.274535  37.607 -1995.280327 -2007.580759 -2019.435031 -1854.369416
57198    gdb_57199             CC(=O)C(O)C1(C)CN1       2.37024    1.342300    1.095680   2.1337   74.86 -0.2435 -0.0255  0.2180  1199.6069  0.167616 -440.271350 -440.260931 -440.259987 -440.307620  37.511 -1866.648512 -1877.885316 -1889.147220 -1732.903754
57199    gdb_57200             CC(=O)C(O)C1(C)CO1       2.39407    1.387670    1.094260   3.6055   71.81 -0.2536 -0.0291  0.2245  1180.8931  0.155506 -460.160084 -460.150126 -460.149182 -460.195629  35.999 -1809.099034 -1819.736567 -1830.405475 -1681.636896
57200    gdb_57201             CC(=O)C(O)C1(O)CC1       2.66652    1.206470    1.125880   1.9455   71.84 -0.2425 -0.0296  0.2129  1202.7379  0.156460 -460.164611 -460.154954 -460.154010 -460.199200  35.907 -1811.939768 -1822.766180 -1833.435088 -1683.877731
57201    gdb_57202             CC(C(C)=O)C1(C)CC1       2.21098    1.273110    1.121610   2.4465   85.55 -0.2353 -0.0094  0.2258  1273.6846  0.202771 -388.308524 -388.297835 -388.296891 -388.344465  39.451 -2174.912936 -2188.647226 -2201.688118 -2021.469415
57202    gdb_57203             CC(C(C)=O)C1(C)CN1       2.27401    1.309000    1.103260   2.2956   81.83 -0.2405 -0.0158  0.2247  1242.8046  0.191375 -404.350508 -404.339936 -404.338992 -404.386269  38.604 -2052.654103 -2065.572630 -2078.020526 -1905.475004
57203    gdb_57204             CC(C(C)=O)C1(C)CO1       2.19883    1.351030    1.146820   2.5182   78.54 -0.2406 -0.0132  0.2274  1213.6134  0.178738 -424.236745 -424.226319 -424.225375 -424.272209  37.832 -1993.537735 -2005.659326 -2017.514226 -1852.909830
57204    gdb_57205             CC(C(C)=O)C1(O)CC1       2.60468    1.288040    1.016950   3.2526   78.49 -0.2434 -0.0233  0.2201  1257.6390  0.179705 -424.235146 -424.225198 -424.224253 -424.270194  37.529 -1992.534348 -2004.955888 -2016.810161 -1851.645400
57205    gdb_57206             CC(C(N)=O)C1(C)CC1       2.39948    1.280550    1.080330   3.4505   81.67 -0.2380  0.0302  0.2682  1245.6419  0.192628 -404.380927 -404.370545 -404.369601 -404.416476  38.966 -2071.742299 -2084.780053 -2097.227949 -1924.430168
57206    gdb_57207             CC(C(N)=O)C1(C)CN1       2.43385    1.298000    1.086090   2.3360   78.24 -0.2418  0.0249  0.2667  1218.0024  0.181829 -420.423780 -420.413747 -420.412803 -420.458535  37.754 -1950.028771 -1962.396346 -1974.251246 -1808.595772
57207    gdb_57208             CC(C(N)=O)C1(C)CO1       2.42590    1.290450    1.116920   3.3753   74.66 -0.2491  0.0253  0.2744  1197.4658  0.168500 -440.306732 -440.296364 -440.295420 -440.342933  37.399 -1888.851036 -1900.119842 -1911.381746 -1755.062979
57208    gdb_57209             CC(C(N)=O)C1(O)CC1       2.42100    1.207560    1.175690   4.2874   75.00 -0.2289  0.0425  0.2714  1201.3635  0.168848 -440.306702 -440.296492 -440.295548 -440.342263  37.777 -1888.832210 -1900.200163 -1911.462067 -1754.642548
57209    gdb_57210     CC(C([O-])=O)C1(C)C[NH2+]1       2.34365    1.375160    1.116680   5.3907   74.59 -0.2522  0.0213  0.2735  1180.8830  0.170359 -440.309409 -440.300012 -440.299068 -440.343499  35.252 -1890.530877 -1902.408995 -1913.670899 -1755.418149
57210    gdb_57211     CC(C([O-])=O)C1([NH3+])CC1       2.43216    1.219790    1.174430   6.1871   74.69 -0.2409  0.0329  0.2737  1194.6166  0.170744 -440.310780 -440.301423 -440.300479 -440.344827  35.491 -1891.391192 -1903.294410 -1914.556314 -1756.251481
57211    gdb_57212     CC1(CC1)C([NH3+])C([O-])=O       2.41449    1.371290    1.069620   5.1603   74.37 -0.2472  0.0186  0.2657  1196.4495  0.170592 -440.307966 -440.298466 -440.297522 -440.343312  35.544 -1889.625382 -1901.438866 -1912.700770 -1755.300805
57212    gdb_57213             CC1(CC1)C(O)C(N)=O       2.50274    1.292000    1.100160   3.9141   74.93 -0.2557  0.0173  0.2730  1195.3816  0.169464 -440.312623 -440.302797 -440.301852 -440.347152  37.084 -1892.547691 -1904.156608 -1915.417884 -1757.710440
57213    gdb_57214     CC1(CN1)C([NH3+])C([O-])=O       2.54045    1.374060    1.024560   5.0050   71.19 -0.2434  0.0207  0.2641  1188.3665  0.159813 -456.353667 -456.344597 -456.343653 -456.388082  34.230 -1769.698999 -1780.893132 -1791.562040 -1641.167586
57214    gdb_57215             CC1(CN1)C(O)C(N)=O       2.55507    1.386140    1.041240   2.0741   71.64 -0.2305  0.0316  0.2621  1179.9331  0.159267 -456.356199 -456.346937 -456.345993 -456.390400  35.279 -1771.287852 -1782.361503 -1793.030411 -1642.622152
57215    gdb_57216     CC1(CO1)C([NH3+])C([O-])=O       2.51541    1.282120    1.137650   3.2044   67.08 -0.2596  0.0110  0.2706  1147.0490  0.146572 -476.234745 -476.225413 -476.224469 -476.269369  34.087 -1707.345312 -1717.486485 -1727.562397 -1585.682613
57216    gdb_57217             CC1(CO1)C(O)C(N)=O       2.41520    1.425450    1.115910   4.5994   68.12 -0.2535  0.0129  0.2664  1138.6030  0.145403 -476.234045 -476.224426 -476.223481 -476.268738  35.481 -1706.906056 -1716.867134 -1726.942419 -1585.286654
57217    gdb_57218             CC(=O)N(C)C1(CC1)C       2.50209    1.301300    1.123940   3.2251   82.82 -0.2304  0.0317  0.2621  1238.0255  0.191782 -404.369028 -404.358588 -404.357644 -404.404273  38.368 -2064.275569 -2077.276928 -2089.724824 -1916.772676
57218    gdb_57219             CC1(CC1)N(C)C(=O)N       2.52530    1.322200    1.133460   3.5297   79.12 -0.2290  0.0610  0.2900  1202.1110  0.181451 -420.432092 -420.421993 -420.421049 -420.466845  37.805 -1955.244625 -1967.570785 -1979.425685 -1813.810372
57219    gdb_57220             NC(=O)C(O)C1(O)CC1       2.72620    1.293000    1.093560   1.9914   67.94 -0.2442  0.0139  0.2580  1158.0945  0.146485 -476.238763 -476.229448 -476.228504 -476.273015  35.331 -1709.866644 -1720.018484 -1730.094396 -1587.970510
57220    gdb_57221     NC(C([O-])=O)C1([NH3+])CC1       2.45521    1.223960    1.202360   5.1149   71.42 -0.2307  0.0254  0.2562  1164.9886  0.160029 -456.353671 -456.344357 -456.343413 -456.387773  35.001 -1769.701509 -1780.742530 -1791.411438 -1640.973686
57221    gdb_57222     [NH3+]C(C([O-])=O)C1(O)CC1       2.69833    1.290270    1.087150   3.8303   67.47 -0.2560  0.0061  0.2621  1157.9053  0.147391 -476.239356 -476.230390 -476.229446 -476.273231  33.969 -1710.238756 -1720.609598 -1730.685510 -1588.106052
57222    gdb_57223     [NH3+]C1(CC1)C(O)C([O-])=O       2.58949    1.234910    1.164310   5.0172   68.11 -0.2453  0.0153  0.2606  1151.2405  0.147245 -476.234914 -476.225873 -476.224929 -476.268989  33.955 -1707.451361 -1717.775140 -1727.851052 -1585.444159
57223    gdb_57224               CC(C)(C#C)C#CC#C       2.96249    0.819310    0.745720   0.9281   97.30 -0.2451 -0.0169  0.2283  1577.0678  0.131317 -347.468588 -347.458320 -347.457376 -347.503538  37.874 -1785.549249 -1794.217031 -1803.699947 -1671.852776
57224    gdb_57225               CC(C)(C#C)C#CC#N       2.95083    0.819330    0.745300   5.0637   89.68 -0.2816 -0.0432  0.2384  1545.3051  0.121184 -363.568810 -363.558923 -363.557979 -363.603652  35.552 -1699.835285 -1707.852967 -1716.742887 -1592.448415
57225    gdb_57226               CC(C)(C#CC#C)C#N       3.02026    0.816100    0.747260   3.7894   91.70 -0.2598 -0.0331  0.2268  1552.1933  0.121071 -363.575109 -363.565203 -363.564259 -363.609897  35.751 -1703.787964 -1711.793724 -1720.683644 -1596.367208
57226    gdb_57227               CC(C)(C#CC#N)C#N       3.01801    0.814110    0.745810   4.9538   84.08 -0.3033 -0.0604  0.2429  1522.4001  0.110805 -379.673165 -379.663608 -379.662664 -379.707845  33.568 -1616.714815 -1624.050395 -1632.347319 -1515.603662
57227    gdb_57228               CC(N)(C#C)C#CC#N       2.98577    0.824800    0.746070   5.4065   86.14 -0.2689 -0.0470  0.2219  1520.9077  0.110195 -379.610283 -379.600508 -379.599563 -379.645029  35.100 -1577.255794 -1584.454577 -1592.750874 -1476.186057
57228    gdb_57229               CC(N)(C#N)C#CC#C       3.05732    0.821910    0.748350   2.6678   88.32 -0.2630 -0.0372  0.2257  1527.3492  0.110087 -379.616867 -379.607099 -379.606155 -379.651537  35.276 -1581.387313 -1588.590489 -1596.887413 -1480.269886
57229    gdb_57230               CC(N)(C#N)C#CC#N       3.06710    0.816710    0.744710   4.2372   81.30 -0.2892 -0.0654  0.2238  1499.2281  0.099756 -395.714087 -395.704657 -395.703713 -395.748660  33.134 -1493.789567 -1500.315661 -1508.019589 -1398.988645
57230    gdb_57231               CC(O)(C#C)C#CC#C       3.02989    0.826360    0.744700   0.9797   90.17 -0.2511 -0.0292  0.2218  1534.3001  0.107573 -383.391280 -383.381292 -383.380348 -383.426054  36.569 -1600.704550 -1607.770302 -1616.067226 -1500.012574
57231    gdb_57232               CC(O)(C#C)C#CC#N       3.02531    0.824850    0.743360   4.2574   82.57 -0.2874 -0.0549  0.2325  1504.1511  0.097383 -399.490339 -399.480734 -399.479790 -399.524988  34.277 -1514.260793 -1520.677700 -1528.381628 -1419.867752
57232    gdb_57233               CC(O)(C#N)C#CC#C       3.09105    0.823400    0.746210   3.3340   84.72 -0.2691 -0.0471  0.2220  1509.6544  0.097204 -399.495979 -399.486348 -399.485404 -399.530589  34.499 -1517.799944 -1524.200536 -1531.904464 -1423.382430
57233    gdb_57234               CC(O)(C#N)C#CC#N       3.09417    0.820110    0.743820   3.1987   77.11 -0.3129 -0.0738  0.2391  1481.5179  0.086877 -415.592533 -415.583257 -415.582312 -415.627014  32.345 -1429.784277 -1435.518454 -1442.628758 -1341.663188
57234    gdb_57235               CC(C)(C#C)C#CC=O       2.97491    0.786650    0.719400   3.3555   86.66 -0.2668 -0.0621  0.2047  1607.6004  0.131119 -384.634680 -384.624102 -384.623158 -384.671670  36.661 -1753.097621 -1761.570248 -1771.053164 -1640.425243
57235    gdb_57236               CC(C)(C#CC=O)C#N       3.01734    0.785260    0.721270   2.4279   81.08 -0.2791 -0.0756  0.2036  1581.0741  0.120822 -400.740524 -400.730306 -400.729362 -400.777027  34.641 -1670.911512 -1678.720862 -1687.610782 -1564.310911
57236    gdb_57237               CC(O)(C#C)C#CC=O       2.89624    0.802090    0.734140   3.0199   79.71 -0.2726 -0.0697  0.2029  1554.6707  0.107411 -420.556731 -420.546486 -420.545542 -420.593076  35.369 -1567.850689 -1574.754543 -1583.051467 -1467.888506
57237    gdb_57238               CC(O)(C#N)C#CC=O       2.99881    0.795030    0.730650   2.1112   74.08 -0.2868 -0.0853  0.2015  1534.1381  0.096918 -436.660390 -436.650464 -436.649520 -436.696554  33.445 -1484.293473 -1490.508323 -1498.212250 -1390.595085
57238    gdb_57239             CC(C)(C#C)C(=O)C#C       2.78034    1.236720    1.051300   3.0509   81.44 -0.2623 -0.0616  0.2007  1189.9335  0.130541 -384.634482 -384.624180 -384.623236 -384.669657  37.380 -1752.973374 -1761.619193 -1771.102109 -1639.162067
57239    gdb_57240             CC(C)(C#C)C(=O)C#N       2.78234    1.242680    1.056420   3.4590   75.96 -0.2831 -0.0892  0.1939  1164.2832  0.119915 -400.734819 -400.724796 -400.723852 -400.769816  35.592 -1667.331574 -1675.263287 -1684.153207 -1559.785944
57240    gdb_57241             CC(C)(C#N)C(=O)C#C       2.78191    1.244880    1.058580   6.1207   76.00 -0.2832 -0.0786  0.2046  1163.2256  0.120289 -400.741511 -400.731558 -400.730613 -400.776525  35.289 -1671.530864 -1679.506503 -1688.395796 -1563.995901
57241    gdb_57242             CC(C)(C#N)C(=O)C#N       2.78290    1.250470    1.063400   3.3793   70.62 -0.3145 -0.1074  0.2071  1138.1297  0.109587 -416.839425 -416.829737 -416.828793 -416.874265  33.575 -1584.368609 -1591.621358 -1599.918282 -1483.101834
57242    gdb_57243             CC(O)(C#C)C(=O)C#C       2.05781    1.444480    1.223430   2.8735   74.30 -0.2584 -0.0706  0.1879  1106.3615  0.106819 -420.560938 -420.550859 -420.549915 -420.596010  36.145 -1570.490620 -1577.498640 -1585.795564 -1469.729617
57243    gdb_57244             CC(O)(C#C)C(=O)C#N       2.05050    1.476280    1.228200   3.2586   69.26 -0.2829 -0.0958  0.1870  1079.9064  0.096136 -436.660549 -436.650722 -436.649778 -436.695514  34.395 -1484.393247 -1490.670220 -1498.374148 -1389.942475
57244    gdb_57245             CC(O)(C#N)C(=O)C#C       2.08030    1.454460    1.223770   3.1044   69.18 -0.2835 -0.0909  0.1926  1083.0467  0.096347 -436.664906 -436.655158 -436.654214 -436.699983  34.109 -1487.127304 -1493.453850 -1501.157778 -1392.746813
57245    gdb_57246             CC(O)(C#N)C(=O)C#N       2.10532    1.437730    1.231290   2.8151   64.05 -0.3106 -0.1184  0.1922  1063.1547  0.085615 -452.760794 -452.751302 -452.750358 -452.795768  32.435 -1398.693716 -1404.291723 -1411.402655 -1310.625965
57246    gdb_57247             CC(C)(C#C)C(=O)C=O       2.63527    1.286980    1.065910   1.0227   75.12 -0.2540 -0.1003  0.1537  1168.6139  0.130726 -421.808399 -421.798202 -421.797258 -421.843446  36.335 -1725.432004 -1734.143084 -1743.626000 -1611.284352
57247    gdb_57248             CC(C)(C#N)C(=O)C=O       2.63170    1.299150    1.074830   3.6053   69.74 -0.2728 -0.1169  0.1559  1140.7545  0.120423 -437.915048 -437.905194 -437.904250 -437.949893  34.313 -1643.751040 -1651.788176 -1660.678096 -1535.854005
57248    gdb_57249             CC(O)(C#C)C(=O)C=O       1.92367    1.592530    1.281750   1.2895   68.45 -0.2512 -0.1088  0.1424  1067.8360  0.107373 -457.737304 -457.727568 -457.726624 -457.771900  34.643 -1544.486019 -1551.708648 -1560.005572 -1443.170299
57249    gdb_57250             CC(O)(C#N)C(=O)C=O       1.95007    1.602260    1.280740   2.5674   63.11 -0.2740 -0.1281  0.1459  1045.3622  0.096859 -473.840584 -473.831161 -473.830217 -473.875098  32.683 -1460.690977 -1467.220836 -1474.924764 -1365.701175
57250    gdb_57251             CC1(CC1)C(C)(C)C#C       2.11004    1.385540    1.267700   0.4923   90.66 -0.2573  0.0604  0.3178  1205.4966  0.202575 -351.114640 -351.104129 -351.103185 -351.149618  40.841 -2189.924834 -2203.771447 -2216.812339 -2036.133046
57251    gdb_57252             CC(C)(C#C)C1(C)CO1       2.11446    1.562840    1.217530   1.8489   83.42 -0.2535  0.0550  0.3085  1155.6577  0.178286 -387.042516 -387.032160 -387.031216 -387.077193  39.321 -2008.333142 -2020.499286 -2032.354186 -1867.467412
57252    gdb_57253             CC(C)(C#C)C1(CC1)O       2.17319    1.431740    1.279140   1.1907   83.83 -0.2494  0.0488  0.2982  1153.0694  0.178957 -387.044765 -387.034651 -387.033707 -387.078825  39.519 -2009.744410 -2022.062411 -2033.917311 -1868.491506
57253    gdb_57254             CC1(CC1)C(C)(C)C#N       2.11515    1.398000    1.280480   3.8910   85.33 -0.2862  0.0434  0.3296  1178.5236  0.192362 -367.224536 -367.214348 -367.213404 -367.259371  38.755 -2110.281392 -2123.441510 -2135.889406 -1962.777243
57254    gdb_57255             CC(C)(C#N)C1(C)CN1       2.07760    1.590890    1.229190   3.5297   81.69 -0.2519  0.0301  0.2820  1142.8248  0.180916 -383.268935 -383.258810 -383.257866 -383.303590  37.938 -1989.537992 -2001.848464 -2013.703364 -1848.298267
57255    gdb_57256             CC(C)(C#N)C1(C)CO1       2.11722    1.583810    1.233310   4.4790   78.15 -0.2756  0.0374  0.3129  1127.4095  0.168070 -403.151562 -403.141536 -403.140592 -403.186051  37.251 -1928.156317 -1939.640359 -1950.902263 -1793.549989
57256    gdb_57257             CC(C)(C#N)C1(CC1)O       2.18115    1.442120    1.290800   3.2773   78.49 -0.2704  0.0332  0.3036  1127.3924  0.168580 -403.153581 -403.143750 -403.142805 -403.187605  37.534 -1929.423258 -1941.029664 -1952.290941 -1794.525138
57257    gdb_57258             CC(N)(C#N)C1(C)CC1       2.19370    1.414010    1.262980   2.8553   82.32 -0.2682  0.0344  0.3027  1154.8398  0.181438 -383.272243 -383.262199 -383.261255 -383.306569  38.303 -1991.613792 -2003.975092 -2015.829992 -1850.167616
57258    gdb_57259             CC(N)(C#N)C1(C)CN1       2.08854    1.619020    1.232420   3.8915   78.26 -0.2479  0.0232  0.2710  1118.1412  0.169910 -399.311518 -399.301545 -399.300601 -399.345716  37.578 -1867.655037 -1879.171709 -1890.433613 -1732.505913
57259    gdb_57260             CC(N)(C#N)C1(C)CO1       2.12748    1.611850    1.235910   5.0457   74.66 -0.2591  0.0282  0.2874  1103.1389  0.156815 -419.193471 -419.183475 -419.182530 -419.228061  37.015 -1805.850420 -1816.464107 -1827.132388 -1677.684845
57260    gdb_57261             CC(N)(C#N)C1(N)CC1       2.22080    1.435520    1.286040   3.0029   78.91 -0.2379  0.0365  0.2744  1124.1078  0.170451 -399.317541 -399.307620 -399.306676 -399.351475  38.014 -1871.434523 -1882.983827 -1894.245731 -1736.119738
57261    gdb_57262             CC(N)(C#N)C1(O)CC1       2.19857    1.423660    1.307460   5.3714   75.03 -0.2565  0.0331  0.2897  1108.8250  0.157274 -419.192636 -419.182829 -419.181885 -419.226653  37.395 -1805.326450 -1816.058737 -1826.727645 -1676.801312
57262    gdb_57263             CC(O)(C#C)C1(C)CC1       2.16873    1.412850    1.284150   1.1120   83.82 -0.2632  0.0350  0.2982  1157.5002  0.178696 -387.045577 -387.035239 -387.034295 -387.079967  39.772 -2010.253947 -2022.431387 -2034.286287 -1869.208121
57263    gdb_57264             CC(O)(C#C)C1(C)CN1       2.11265    1.607700    1.220820   1.3693   80.16 -0.2429  0.0283  0.2712  1125.9133  0.167649 -403.088008 -403.077912 -403.076968 -403.122125  38.688 -1888.275610 -1899.715727 -1910.977631 -1753.435849
57264    gdb_57265             CC(O)(C#C)C1(C)CO1       2.14674    1.600010    1.223020   1.5621   76.49 -0.2549  0.0316  0.2865  1111.9945  0.154588 -422.969426 -422.959289 -422.958345 -423.003895  38.136 -1826.135276 -1836.661112 -1847.330020 -1698.253962
57265    gdb_57266             CC(O)(C#C)C1(O)CC1       2.21687    1.418580    1.310510   0.2890   76.86 -0.2512  0.0355  0.2868  1113.1070  0.154638 -422.969849 -422.959679 -422.958735 -423.004109  38.804 -1826.400713 -1836.905841 -1847.574749 -1698.388249
57266    gdb_57267             CC(O)(C#N)C1(C)CC1       2.18005    1.425120    1.290540   3.0745   78.64 -0.2902  0.0167  0.3070  1132.0442  0.168391 -403.152890 -403.142934 -403.141990 -403.187087  37.685 -1928.989649 -1940.517617 -1951.779521 -1794.200088
57267    gdb_57268             CC(O)(C#N)C1(C)CN1       2.11494    1.628600    1.233980   2.6214   75.04 -0.2596  0.0100  0.2696  1099.2211  0.157155 -419.194565 -419.184762 -419.183818 -419.228639  36.727 -1806.536915 -1817.271712 -1827.940620 -1678.047545
57268    gdb_57269             CC(O)(C#N)C1(C)CO1       2.15123    1.622690    1.237940   3.7607   71.40 -0.2783  0.0130  0.2913  1084.1296  0.144152 -439.076272 -439.066450 -439.065506 -439.110606  36.139 -1744.577931 -1754.412253 -1764.488165 -1622.989278
57269    gdb_57270             CC(O)(C#N)C1(O)CC1       2.23992    1.429260    1.312120   3.9119   71.77 -0.2753  0.0173  0.2926  1088.8102  0.144381 -439.076557 -439.066803 -439.065859 -439.110626  36.654 -1744.756772 -1754.633763 -1764.709675 -1623.001828
57270    gdb_57271               CC(C)(C#C)C1CCC1       2.20718    1.269600    1.153960   0.5069   90.86 -0.2588  0.0595  0.3182  1269.0194  0.203746 -351.120431 -351.110301 -351.109357 -351.154895  38.942 -2193.558738 -2207.644433 -2220.685325 -2039.444411
57271    gdb_57272               CC(C)(C#C)C1CCO1       2.18615    1.410740    1.249100   1.5613   83.40 -0.2422  0.0557  0.2979  1172.9771  0.179994 -387.043796 -387.033858 -387.032914 -387.078231  37.200 -2009.136353 -2021.564797 -2033.419697 -1868.118766
57272    gdb_57273               CC(C)(C#C)C1COC1       2.22089    1.319120    1.181440   2.1427   83.18 -0.2405  0.0514  0.2919  1205.2580  0.180048 -387.037278 -387.027332 -387.026388 -387.071858  37.080 -2005.046250 -2017.469673 -2029.324573 -1864.119651
57273    gdb_57274               CC(C)(C#N)C1CCC1       2.24189    1.271750    1.166850   3.8334   85.54 -0.3001  0.0420  0.3421  1242.1346  0.193544 -367.230086 -367.220270 -367.219326 -367.264466  36.865 -2113.764066 -2127.157619 -2139.605515 -1965.974402
57274    gdb_57275               CC(C)(C#N)C1CCO1       2.22706    1.412590    1.265070   3.8905   78.22 -0.2586  0.0378  0.2964  1146.3260  0.169666 -403.153170 -403.143505 -403.142561 -403.187698  35.174 -1929.165351 -1940.875924 -1952.137828 -1794.583496
57275    gdb_57276               CC(C)(C#N)C1COC1       2.26744    1.306670    1.185720   4.6349   77.98 -0.2527  0.0325  0.2853  1184.8708  0.169680 -403.145305 -403.135655 -403.134711 -403.179788  35.090 -1924.229993 -1935.949979 -1947.211883 -1789.619900
57276    gdb_57277               CC(C)(C#N)N1CCC1       2.26589    1.350890    1.228310   3.1815   82.85 -0.2337  0.0369  0.2706  1183.8859  0.181770 -383.268141 -383.258464 -383.257520 -383.302286  36.043 -1989.039750 -2001.631346 -2013.486246 -1847.479995
57277    gdb_57278               CC(N)(C#N)C1CCC1       2.57141    1.215570    1.032610   2.9562   82.83 -0.2660  0.0357  0.3018  1263.2836  0.182749 -383.273828 -383.264136 -383.263192 -383.308193  36.418 -1992.608394 -2005.190577 -2017.045477 -1851.186691
57278    gdb_57279               CC(N)(C#N)C1CCO1       2.24946    1.428980    1.269830   2.9742   74.83 -0.2597  0.0297  0.2894  1120.2029  0.158769 -419.197461 -419.187914 -419.186970 -419.231879  34.757 -1808.354181 -1819.249620 -1829.918528 -1680.080674
57279    gdb_57280               CC(N)(C#N)C1COC1       2.61029    1.279860    1.077030   2.4560   75.02 -0.2557  0.0270  0.2828  1182.0188  0.158903 -419.189923 -419.180410 -419.179466 -419.224688  34.567 -1803.624018 -1814.540792 -1825.209700 -1675.568257
57280    gdb_57281               CC(O)(C#C)C1CCC1       2.56521    1.240160    1.034900   1.1311   84.37 -0.2601  0.0370  0.2971  1262.5555  0.179896 -387.046891 -387.036900 -387.035955 -387.081419  37.885 -2011.078494 -2023.473679 -2035.327952 -1870.119265
57281    gdb_57282               CC(O)(C#C)C1CCO1       2.22713    1.427890    1.249070   2.1217   76.21 -0.2439  0.0315  0.2754  1130.3744  0.156164 -422.968865 -422.959094 -422.958150 -423.003322  36.098 -1825.783244 -1836.538748 -1847.207656 -1697.894399
57282    gdb_57283               CC(O)(C#C)C1COC1       2.61544    1.279940    1.063530   2.0528   76.58 -0.2464  0.0292  0.2756  1194.5873  0.156153 -422.963932 -422.954136 -422.953192 -422.998692  35.969 -1822.687742 -1833.427558 -1844.096466 -1694.989033
57283    gdb_57284               CC(O)(C#N)C1CCC1       2.58743    1.239600    1.038470   3.3428   79.16 -0.2930  0.0191  0.3120  1238.3928  0.169717 -403.154140 -403.144560 -403.143616 -403.188418  35.736 -1929.774035 -1941.537946 -1952.799850 -1795.035303
57284    gdb_57285               CC(O)(C#N)C1CCO1       2.26714    1.436660    1.268490   3.3523   71.17 -0.2627  0.0133  0.2760  1101.4807  0.145773 -439.075956 -439.066503 -439.065558 -439.110377  34.077 -1744.379639 -1754.445511 -1764.520795 -1622.845578
57285    gdb_57286               CC(O)(C#N)C1COC1       2.61496    1.370320    1.138290   3.7792   71.22 -0.2740  0.0193  0.2932  1122.8320  0.146316 -439.070131 -439.061054 -439.060110 -439.103798  33.568 -1740.724399 -1751.026214 -1761.102126 -1618.717196
57286    gdb_57287               CC(C)(C)C#CC1CC1       3.46015    0.691950    0.686550   0.2415   97.44 -0.2259  0.0570  0.2828  1841.3947  0.203281 -351.129697 -351.118847 -351.117903 -351.167774  39.892 -2199.373237 -2213.007125 -2226.048017 -2047.526099
57287    gdb_57288               CC(C)(C)C#CC1CN1       3.50833    0.692550    0.688530   1.8408   93.91 -0.2280  0.0413  0.2693  1806.4388  0.192291 -367.168676 -367.158023 -367.157079 -367.205878  38.827 -2075.228739 -2088.097066 -2100.544962 -1929.209905
57288    gdb_57289               CC(C)(C)C#CC1CO1       3.57417    0.684970    0.681030   1.9574   90.00 -0.2452  0.0295  0.2748  1799.1216  0.179205 -387.047691 -387.037070 -387.036125 -387.086119  38.139 -2011.580501 -2023.580356 -2035.434628 -1873.068557
57289    gdb_57290               CC(C)(C#CC1CC1)O       3.61813    0.686710    0.683990   1.9718   90.28 -0.2356  0.0411  0.2767  1798.1487  0.179554 -387.056220 -387.045609 -387.044664 -387.092854  38.810 -2016.932525 -2028.938655 -2040.792927 -1877.294830
57290    gdb_57291               CC(C)(O)C#CC1CN1       3.65881    0.692010    0.687810   2.0892   86.78 -0.2336  0.0328  0.2664  1762.5403  0.168330 -403.092130 -403.081671 -403.080727 -403.128877  37.788 -1890.862202 -1902.074533 -1913.336437 -1757.672789
57291    gdb_57292               CC(C)(O)C#CC1CO1       3.73534    0.678750    0.678190   2.5560   82.82 -0.2541  0.0155  0.2696  1759.1545  0.155458 -422.973175 -422.962799 -422.961855 -423.010271  37.025 -1828.487807 -1838.863669 -1849.532577 -1702.254959
57292    gdb_57293                CC(C)(C)C#CCC#C       3.31484    0.680380    0.647770   0.6335   93.28 -0.2465  0.0423  0.2888  1850.2338  0.178085 -349.903392 -349.892149 -349.891205 -349.942040  40.561 -2057.707433 -2069.317604 -2081.172504 -1919.589564
57293    gdb_57294                CC(C)(C)C#CCC#N       3.34941    0.678680    0.647640   4.0274   88.38 -0.2660  0.0216  0.2876  1817.2830  0.167842 -366.010936 -366.000063 -365.999119 -366.050385  38.455 -1976.588089 -1987.541259 -1998.803163 -1845.350229
57294    gdb_57295                CC(C)(C#CCC#C)O       3.43029    0.678950    0.647860   1.3179   85.93 -0.2486  0.0328  0.2814  1801.9213  0.154161 -385.826564 -385.815521 -385.814577 -385.865036  39.504 -1873.163938 -1883.121879 -1893.790787 -1748.050566
57295    gdb_57296                CC(C)(C#CCC#N)O       3.49922    0.676770    0.642450   2.7041   81.16 -0.2721  0.0146  0.2867  1775.9085  0.144117 -401.936383 -401.925785 -401.924840 -401.973592  37.309 -1793.472178 -1802.820179 -1812.895464 -1673.943636
57296    gdb_57297                CC(C)(C)C#CCC=O       3.55508    0.616130    0.600780   2.7255   89.44 -0.2451 -0.0265  0.2186  1954.9107  0.177865 -387.085545 -387.074258 -387.073314 -387.125079  39.446 -2035.334227 -2046.916160 -2058.771060 -1897.516307
57297    gdb_57298                CC(C)(C#CCC=O)O       3.73851    0.609680    0.593220   1.4620   82.16 -0.2527 -0.0321  0.2206  1918.1886  0.154083 -423.011180 -423.000128 -422.999183 -423.049352  38.360 -1852.336287 -1862.287952 -1872.956233 -1726.778639
57298    gdb_57299             CC(C)(C)C(=O)C1CC1       2.75375    1.095120    1.024440   2.5239   86.81 -0.2370 -0.0090  0.2279  1348.9882  0.203147 -388.311623 -388.301074 -388.300130 -388.347265  39.270 -2176.857586 -2190.679727 -2203.720619 -2023.226440
57299    gdb_57300             CC(C)(C)C(=O)C1CN1       2.78236    1.111410    1.032180   2.5092   83.25 -0.2517 -0.0228  0.2290  1314.5090  0.192232 -404.351720 -404.341401 -404.340457 -404.387002  38.119 -2053.414643 -2066.491931 -2078.939827 -1905.934968
57300    gdb_57301             CC(C)(C)C(=O)C1CO1       2.81362    1.095970    1.021430   3.3666   79.43 -0.2447 -0.0291  0.2155  1308.7728  0.178949 -424.224133 -424.213771 -424.212827 -424.259764  37.647 -1985.623591 -1997.785343 -2009.640243 -1845.100481
57301    gdb_57302             CC(C)(C)C(=O)N1CC1       2.61322    1.250030    1.078730   2.5823   83.27 -0.2425  0.0031  0.2456  1261.7744  0.191800 -404.356574 -404.346283 -404.345339 -404.392972  38.064 -2056.460572 -2069.555430 -2082.003326 -1909.681197
57302    gdb_57303             CC(C)(C(=O)C1CC1)O       2.82220    1.104740    1.031400   1.4884   79.97 -0.2331 -0.0173  0.2157  1304.5520  0.179488 -424.241050 -424.230735 -424.229791 -424.276725  38.118 -1996.239161 -2008.430406 -2020.285306 -1855.743661
57303    gdb_57304             CC(C)(O)C(=O)C1CN1       2.86890    1.117660    1.043360   2.9887   76.80 -0.2508 -0.0271  0.2238  1271.7469  0.168270 -440.280405 -440.270227 -440.269283 -440.316120  37.118 -1872.330606 -1883.718640 -1894.980544 -1738.237581
57304    gdb_57305             CC(C)(O)C(=O)C1CO1       2.89715    1.105810    1.033220   3.5578   72.71 -0.2470 -0.0325  0.2145  1264.1005  0.155022 -460.153270 -460.143067 -460.142123 -460.189316  36.610 -1804.823188 -1815.306981 -1825.975889 -1677.675432
57305    gdb_57306             CC(C)(C(=O)N1CC1)O       2.66813    1.281830    1.106250   2.0266   76.30 -0.2404 -0.0007  0.2396  1205.7822  0.168010 -440.287984 -440.277873 -440.276929 -440.323100  37.049 -1877.086497 -1888.516573 -1899.778477 -1742.617593
57306    gdb_57307              CC(C)(C)C(=O)CC#C       3.08290    0.953820    0.877230   2.7896   85.00 -0.2423 -0.0144  0.2279  1440.3684  0.177513 -387.082225 -387.071245 -387.070301 -387.118545  40.179 -2033.250897 -2045.025476 -2056.880376 -1893.416164
57307    gdb_57308              CC(C)(C)C(=O)CC#N       3.08692    0.956460    0.880310   5.8627   79.94 -0.2644 -0.0332  0.2312  1408.9952  0.167248 -403.189536 -403.178928 -403.177984 -403.225653  38.101 -1951.985344 -1963.104176 -1974.366080 -1818.400600
57308    gdb_57309              CC(C)(C(=O)CC#C)O       3.21164    0.957560    0.882840   3.0981   78.13 -0.2446 -0.0170  0.2276  1396.8686  0.153377 -423.013436 -423.002568 -423.001624 -423.049953  39.260 -1853.751947 -1863.819074 -1874.487982 -1727.155772
57309    gdb_57310              CC(C)(C(=O)CC#N)O       3.21755    0.960080    0.885650   6.5574   73.07 -0.2679 -0.0360  0.2319  1365.6514  0.143127 -439.121062 -439.110568 -439.109624 -439.157455  37.160 -1772.684060 -1782.096695 -1792.172607 -1652.387447
57310    gdb_57311              CC(C)(C)C(=N)NC=O       2.98112    1.023500    0.917750   4.5213   81.32 -0.2480 -0.0194  0.2286  1377.3400  0.180718 -420.451364 -420.440891 -420.439947 -420.486988  38.281 -1967.337979 -1979.429450 -1991.284350 -1826.450286
57311    gdb_57312              CC(C)(C)C(=O)CC=O       2.54545    1.048220    0.944180   2.4587   80.08 -0.2468 -0.0417  0.2052  1369.6143  0.177977 -424.263087 -424.252225 -424.251281 -424.299861  38.740 -2010.067577 -2021.915574 -2033.770474 -1870.261709
57312    gdb_57313              CC(C)(C)C(=O)NC=N       2.92284    0.973350    0.872080   1.7802   83.52 -0.2528 -0.0149  0.2379  1443.0194  0.180685 -420.458887 -420.448280 -420.447336 -420.494734  38.541 -1972.058729 -1984.066114 -1995.921014 -1831.310970
57313    gdb_57314              CC(C)(C)C(=O)NC=O       3.00619    1.015560    0.913970   5.5825   77.77 -0.2452 -0.0279  0.2173  1370.8063  0.167629 -440.345407 -440.334755 -440.333810 -440.382027  37.780 -1913.119946 -1924.210540 -1935.471817 -1779.594816
57314    gdb_57315              CC(C)(C)C(=O)OC=N       2.94560    1.021880    0.912220   0.9595   78.51 -0.2720 -0.0218  0.2501  1382.7213  0.167623 -440.332104 -440.321557 -440.320613 -440.368027  37.562 -1904.772194 -1915.928677 -1927.190581 -1770.809690
57315    gdb_57316              CC(C)(C(=O)NC=O)N       3.06544    1.010100    0.913500   4.7526   74.33 -0.2434 -0.0319  0.2115  1347.5571  0.156851 -456.392340 -456.381791 -456.380846 -456.428589  37.294 -1793.966655 -1804.232702 -1814.900983 -1666.586093
57316    gdb_57317              CC(C)(C(=N)NC=O)O       3.06024    1.037920    0.930090   3.7185   74.29 -0.2480 -0.0224  0.2256  1325.3692  0.157453 -456.385920 -456.375930 -456.374986 -456.420890  36.661 -1789.938047 -1800.554872 -1811.223780 -1661.754901
57317    gdb_57318              CC(C)(C(=O)CC=O)O       3.08736    0.911360    0.847390   4.5896   72.69 -0.2444 -0.0295  0.2150  1435.4863  0.153324 -460.192185 -460.181298 -460.180354 -460.229640  38.048 -1829.242701 -1839.297277 -1849.966185 -1702.979105
57318    gdb_57319              CC(C)(C(=O)NC=N)O       3.06347    1.027610    0.924550   4.1763   75.83 -0.2321 -0.0137  0.2185  1346.6999  0.156914 -456.379756 -456.369423 -456.368479 -456.415337  37.184 -1786.070082 -1796.471671 -1807.140579 -1658.270344
57319    gdb_57320              CC(C)(C(=O)NC=O)O       3.08047    1.025410    0.924250   5.0417   70.82 -0.2433 -0.0314  0.2119  1321.9556  0.144370 -476.279476 -476.269300 -476.268356 -476.314985  36.222 -1735.414418 -1745.025973 -1755.101885 -1614.307063
57320    gdb_57321              CC(C)(O)C(=O)OC=N       3.00889    1.025880    0.918150   1.5802   71.59 -0.2739 -0.0228  0.2511  1334.6084  0.143539 -476.254262 -476.243879 -476.242934 -476.290009  36.615 -1719.592406 -1729.074067 -1739.149351 -1598.634398
57321    gdb_57322              CC(C)(C)C(C#C)C#C       1.78312    1.604690    1.053820   0.5343   89.73 -0.2599  0.0325  0.2924  1251.4590  0.177400 -349.894047 -349.883168 -349.882224 -349.928974  41.241 -2051.843361 -2063.681946 -2075.536846 -1911.390531
57322    gdb_57323              CC(C)(C)C(C#C)C#N       1.79701    1.613400    1.062390   3.7858   84.50 -0.2838  0.0129  0.2967  1224.0837  0.167268 -366.001519 -365.991047 -365.990103 -366.036239  39.047 -1970.678837 -1981.883638 -1993.145542 -1836.473487
57323    gdb_57324              CC(C)(C)C(C#N)C#N       1.79871    1.632140    1.070890   4.5091   79.46 -0.3313 -0.0089  0.3225  1197.0545  0.156740 -382.105873 -382.095679 -382.094734 -382.140540  37.138 -1887.557740 -1898.047808 -1908.716088 -1759.696506
57324    gdb_57325              CC(C)(C(C#N)C#N)N       1.81019    1.653040    1.081210   4.5681   76.03 -0.2692 -0.0087  0.2605  1169.7242  0.145764 -398.152317 -398.142211 -398.141267 -398.186904  36.771 -1768.097596 -1777.753705 -1787.829617 -1646.563536
57325    gdb_57326              CC(C)(C(C#C)C#C)O       1.79286    1.642720    1.068540   0.9927   82.78 -0.2557  0.0255  0.2812  1202.5542  0.153928 -385.825292 -385.814727 -385.813783 -385.859984  39.877 -1872.365747 -1882.623636 -1893.292544 -1744.880391
57326    gdb_57327              CC(C)(O)C(C#C)C#N       1.83037    1.632570    1.076350   4.6341   77.35 -0.2832  0.0133  0.2965  1178.3146  0.143112 -401.929183 -401.918702 -401.917758 -401.964118  38.189 -1788.954113 -1798.375533 -1808.451445 -1667.998616
57327    gdb_57328             CC(C)(C)C(C)(C)C#C       1.95352    1.400950    1.254850   0.5080   93.84 -0.2576  0.0604  0.3180  1249.1841  0.224529 -352.334728 -352.323167 -352.322222 -352.370159  44.748 -2327.689415 -2342.654249 -2356.880506 -2160.810926
57328    gdb_57329             CC(C)(C)C(C)(C)C#N       1.95228    1.419170    1.271050   3.8885   88.39 -0.3069  0.0442  0.3511  1220.5912  0.214162 -368.445119 -368.433852 -368.432908 -368.480566  42.718 -2248.356589 -2262.616731 -2276.250619 -2087.865515
57329    gdb_57330             CC(C)(C)C(C)(N)C#N       1.98591    1.432650    1.280160   2.8294   85.23 -0.2645  0.0360  0.3004  1193.5830  0.203421 -384.492360 -384.481331 -384.480387 -384.527095  42.191 -2129.396571 -2142.916880 -2155.957772 -1974.836084
57330    gdb_57331             CC(C)(C)C(C)(O)C#C       1.99704    1.430330    1.271490   1.1218   86.75 -0.2613  0.0366  0.2979  1200.7497  0.200655 -388.265154 -388.253825 -388.252881 -388.300084  43.651 -2147.697871 -2161.030554 -2174.071446 -1993.619938
57331    gdb_57332             CC(C)(C)C(C)(O)C#N       1.99550    1.449180    1.285560   3.2312   81.49 -0.2920  0.0197  0.3117  1173.0821  0.190328 -404.373144 -404.362144 -404.361200 -404.407992  41.599 -2066.858396 -2079.508350 -2091.956246 -1919.106382
57332    gdb_57333             CC(C)(C#C)C(C)(C)O       1.98563    1.425100    1.281480   1.2475   86.85 -0.2572  0.0555  0.3127  1197.8560  0.200506 -388.267724 -388.256254 -388.255310 -388.302868  43.847 -2149.310569 -2162.554774 -2175.595666 -1995.366923
57333    gdb_57334             CC(C)(C#N)C(C)(C)O       2.00325    1.439730    1.282840   5.0337   81.55 -0.2788  0.0447  0.3235  1175.9309  0.190366 -404.374532 -404.363480 -404.362536 -404.409677  41.642 -2067.729379 -2080.346702 -2092.794598 -1920.163735
57334    gdb_57335             CC(C)(O)C(C)(N)C#N       2.00414    1.460630    1.306590   4.4279   78.03 -0.2542  0.0303  0.2845  1143.7902  0.179229 -420.421668 -420.410657 -420.409713 -420.456494  41.354 -1948.703472 -1960.457343 -1972.312243 -1807.315026
57335    gdb_57336             CC(C)(O)C(C)(O)C#C       2.03198    1.446940    1.292670   2.4443   79.81 -0.2608  0.0357  0.2965  1154.1229  0.176335 -424.193199 -424.181803 -424.180859 -424.228481  42.869 -1966.212228 -1977.725135 -1989.580035 -1825.470117
57336    gdb_57337             CC(C)(O)C(C)(O)C#N       2.06491    1.473890    1.310220   4.9648   74.67 -0.2908  0.0294  0.3202  1124.1030  0.166814 -440.306052 -440.295398 -440.294454 -440.340514  40.147 -1888.424330 -1899.513669 -1910.775573 -1753.545035
57337    gdb_57338             CC(C)(C)C(C)(C)C=O       1.94457    1.396600    1.259700   2.4842   88.08 -0.2439 -0.0205  0.2234  1239.7121  0.224738 -389.511705 -389.500349 -389.499405 -389.546956  43.396 -2302.068222 -2317.161069 -2331.387953 -2134.820759
57338    gdb_57339             CC(C)(C)C(C)(O)C=O       1.95065    1.454290    1.297320   2.7262   81.01 -0.2475 -0.0251  0.2225  1183.4940  0.200600 -425.443838 -425.432577 -425.431632 -425.478913  42.551 -2123.147836 -2136.522563 -2149.562827 -1968.904869
57339    gdb_57340             CC(C)(C=O)C(C)(C)O       1.84782    1.548670    1.310130   1.4816   81.53 -0.2493 -0.0211  0.2281  1173.0762  0.200950 -425.445541 -425.434296 -425.433352 -425.480668  42.380 -2124.216484 -2137.601251 -2150.642143 -1970.006147
57340    gdb_57341             CC(C)(O)C(C)(O)C=O       2.01996    1.473330    1.310680   3.2010   74.23 -0.2395 -0.0221  0.2174  1137.1481  0.177181 -461.378677 -461.367721 -461.366777 -461.413766  41.006 -1945.925489 -1957.713873 -1969.568773 -1804.806245
57341    gdb_57342              CC(C)(C)C(C=O)C#C       1.67979    1.630420    1.036170   2.3202   84.98 -0.2505 -0.0337  0.2168  1259.4806  0.177533 -387.073680 -387.062816 -387.061872 -387.109419  39.996 -2027.888832 -2039.736202 -2051.591102 -1887.689517
57342    gdb_57343              CC(C)(C)C(C=O)C#N       1.68778    1.652910    1.047180   2.9253   79.64 -0.2743 -0.0539  0.2204  1228.8071  0.167163 -403.180229 -403.169708 -403.168764 -403.215676  38.006 -1946.145117 -1957.318543 -1968.580447 -1812.139943
57343    gdb_57344              CC(C)(O)C(C=O)C#C       1.78636    1.548540    1.038510   3.9239   78.15 -0.2449 -0.0251  0.2199  1226.8270  0.153592 -423.001826 -422.991078 -422.990134 -423.037406  39.029 -1846.466568 -1856.608996 -1867.277904 -1719.282416
57344    gdb_57345              CC(C)(O)C(C=O)C#N       1.76092    1.643570    1.050330   2.9883   72.95 -0.2699 -0.0519  0.2180  1188.7606  0.143474 -439.110675 -439.100374 -439.099430 -439.146134  36.789 -1766.166124 -1775.699868 -1785.775780 -1645.283417
57345    gdb_57346              CC(C)(C)C(C=O)C=O       1.63608    1.577960    1.023660   2.8206   79.93 -0.2504 -0.0566  0.1938  1270.8175  0.177452 -424.246754 -424.235849 -424.234905 -424.283652  38.890 -1999.818472 -2011.639487 -2023.494387 -1860.090416
57346    gdb_57347              CC(C)(C)N(C=N)C=O       1.99516    1.488580    1.053570   2.1097   82.10 -0.2531 -0.0200  0.2331  1237.2030  0.181281 -420.439285 -420.429286 -420.428342 -420.473508  37.772 -1959.758298 -1972.147208 -1984.002108 -1817.991464
57347    gdb_57348              CC(C)(C)N(C=O)C=O       2.36506    1.267910    1.013590   6.2985   77.32 -0.2387 -0.0295  0.2092  1260.4808  0.167664 -440.324028 -440.313738 -440.312794 -440.359417  37.345 -1899.704431 -1911.022184 -1922.284088 -1765.406838
57348    gdb_57349              CC(C)(C(C=O)C=O)O       1.94819    1.466400    1.037960   2.8090   72.35 -0.2506 -0.0437  0.2069  1211.7597  0.153849 -460.181133 -460.170684 -460.169739 -460.216306  37.673 -1822.307471 -1832.636897 -1843.305177 -1694.611900
57349    gdb_57350              CC1(CCC1)C(C)(C)C       2.14817    1.381550    1.248040   0.0442   94.34 -0.2745  0.0708  0.3453  1260.4926  0.250570 -353.556359 -353.545662 -353.544718 -353.590954  42.380 -2466.422242 -2483.706350 -2499.119226 -2285.648194
57350    gdb_57351              CC(C)(C)C1(C)CCO1       2.24590    1.409000    1.288630   1.4676   87.44 -0.2392  0.0728  0.3120  1205.1663  0.226657 -389.488251 -389.477721 -389.476777 -389.522866  40.809 -2287.350626 -2302.961795 -2317.188679 -2119.704067
57351    gdb_57352              CC1(COC1)C(C)(C)C       2.19930    1.391830    1.248750   1.8755   87.15 -0.2421  0.0652  0.3074  1217.2187  0.226836 -389.476784 -389.466218 -389.465274 -389.511758  40.542 -2280.154980 -2295.743559 -2309.970443 -2112.733697
57352    gdb_57353              CC(C)(C)C1(CCC1)O       2.20743    1.411380    1.280660   1.3207   87.44 -0.2525  0.0647  0.3173  1206.0160  0.226698 -389.490042 -389.479641 -389.478697 -389.524017  41.395 -2288.474495 -2304.166612 -2318.393496 -2120.426330
57353    gdb_57354              CC(C)(C)C1(COC1)O       2.27136    1.412280    1.279360   0.7151   80.40 -0.2515  0.0570  0.3085  1165.3913  0.202843 -425.409112 -425.398816 -425.397872 -425.443501  39.543 -2101.356959 -2115.337232 -2128.378124 -1946.683520
57354    gdb_57355              CC1(CCC1)C(C)(C)O       2.32334    1.319070    1.242930   1.2991   87.72 -0.2563  0.0636  0.3199  1230.9997  0.226588 -389.491528 -389.480947 -389.480003 -389.525993  41.473 -2289.406973 -2304.986139 -2319.213023 -2121.666287
57355    gdb_57356              CC(C)(O)C1(C)CCO1       2.31464    1.431230    1.322180   1.5325   80.56 -0.2488  0.0714  0.3203  1153.3137  0.203429 -425.424304 -425.414200 -425.413256 -425.458401  39.267 -2110.890075 -2124.990830 -2138.031722 -1956.033404
57356    gdb_57357              CC1(COC1)C(C)(C)O       2.34582    1.356770    1.257160   3.3548   80.57 -0.2341  0.0578  0.2920  1179.9478  0.203052 -425.410409 -425.400078 -425.399134 -425.444874  39.516 -2102.170838 -2116.129148 -2129.170040 -1947.545090
57357    gdb_57358              CC(C)(C1(CCC1)O)O       2.24470    1.445430    1.315390   1.6892   80.72 -0.2562  0.0594  0.3156  1153.8206  0.202546 -425.422502 -425.412058 -425.411114 -425.456729  40.595 -2109.759304 -2123.646706 -2136.687598 -1954.984209
57358    gdb_57359              CC(C)(C1(COC1)O)O       2.40634    1.381000    1.287280   1.9921   73.73 -0.2450  0.0616  0.3066  1129.7086  0.178901 -461.340772 -461.330523 -461.329579 -461.375323  38.632 -1922.139761 -1934.371794 -1946.226694 -1780.682917
57359    gdb_57360             CC(C)(C)C1(CC1)C#C       2.04505    1.527620    1.185650   0.6700   91.29 -0.2399  0.0551  0.2950  1207.8817  0.202376 -351.118775 -351.108316 -351.107372 -351.153270  40.926 -2192.519584 -2206.398828 -2219.439720 -2038.424708
57360    gdb_57361             CC(C)(C)C1(CC1)C#N       2.04812    1.543740    1.196790   4.0731   85.80 -0.2821  0.0381  0.3202  1180.7289  0.192314 -367.228173 -367.218082 -367.217138 -367.262626  38.673 -2112.563642 -2125.784629 -2138.232525 -1964.819785
57361    gdb_57362             CC(C)(C)C1(CN1)C#C       2.06091    1.547510    1.193290   1.9372   87.65 -0.2425  0.0438  0.2862  1183.6027  0.191142 -367.156904 -367.146582 -367.145638 -367.191508  39.925 -2067.841703 -2080.917735 -2093.365631 -1920.192600
57362    gdb_57363             CC(C)(C)C1(CN1)C#N       2.06208    1.565570    1.204720   4.9978   82.23 -0.2696  0.0251  0.2947  1156.5639  0.180828 -383.264951 -383.254963 -383.254019 -383.299352  37.848 -1987.037996 -1999.434437 -2011.289337 -1845.638883
57363    gdb_57364             CC(C)(C)C1(CO1)C#C       2.08961    1.559450    1.201600   1.6103   84.02 -0.2601  0.0265  0.2867  1163.4005  0.178356 -387.041992 -387.031773 -387.030829 -387.076292  39.184 -2008.004327 -2020.256440 -2032.111340 -1866.902026
57364    gdb_57365             CC(C)(C)C1(CO1)C#N       2.09307    1.574670    1.212390   3.8649   78.76 -0.2954  0.0061  0.3015  1137.1082  0.167964 -403.148012 -403.138098 -403.137154 -403.182229  37.168 -1925.928660 -1937.482983 -1948.744887 -1791.151649
57365    gdb_57366             CC(C)(C1(CC1)C#C)O       2.09859    1.553220    1.194410   1.7198   84.48 -0.2389  0.0571  0.2960  1164.7534  0.178400 -387.045498 -387.035119 -387.034175 -387.080484  39.942 -2010.204374 -2022.356085 -2034.210986 -1869.532544
57366    gdb_57367             CC(C)(C1(CC1)C#N)O       2.10116    1.572510    1.206740   4.7813   79.07 -0.2781  0.0397  0.3177  1136.9901  0.168276 -403.155085 -403.145057 -403.144113 -403.189831  37.739 -1930.367031 -1941.849818 -1953.111722 -1795.921973
57367    gdb_57368             CC(C)(O)C1(CN1)C#C       2.09941    1.580100    1.218590   2.7622   80.78 -0.2399  0.0414  0.2813  1131.8879  0.167282 -403.091922 -403.081704 -403.080759 -403.126178  38.941 -1890.731680 -1902.095241 -1913.356517 -1755.979142
57368    gdb_57369             CC(C)(O)C1(CN1)C#N       2.09989    1.597850    1.229530   5.0462   75.45 -0.2668  0.0223  0.2891  1105.4321  0.157137 -419.199179 -419.189341 -419.188397 -419.233221  36.763 -1809.432242 -1820.145075 -1830.813983 -1680.922791
57369    gdb_57370             CC(C)(O)C1(CO1)C#C       2.13494    1.575000    1.222360   1.3603   77.11 -0.2606  0.0176  0.2782  1114.8532  0.154879 -422.976120 -422.966246 -422.965302 -423.010063  37.750 -1830.335821 -1841.026692 -1851.695600 -1702.124438
57370    gdb_57371             CC(C)(O)C1(CO1)C#N       2.13926    1.586620    1.231810   2.5916   72.01 -0.2862 -0.0027  0.2835  1089.8030  0.144493 -439.080694 -439.071132 -439.070187 -439.114503  35.774 -1747.352776 -1757.350250 -1767.425534 -1625.434680
57371    gdb_57372             CC(C)(C)C1(CC1)C=O       2.32915    1.327680    1.134070   2.8338   85.51 -0.2458 -0.0203  0.2255  1234.7596  0.202815 -388.298400 -388.288041 -388.287097 -388.333472  39.477 -2168.560035 -2182.501402 -2195.542294 -2014.571209
57372    gdb_57373             CC(C)(C)C1(CN1)C=O       1.90789    1.678050    1.211680   2.9757   81.93 -0.2463 -0.0236  0.2227  1162.8161  0.191552 -404.339174 -404.329052 -404.328108 -404.373535  38.593 -2045.541916 -2058.742822 -2071.190718 -1897.484305
57373    gdb_57374             CC(C)(C)C1(CO1)C=O       1.93009    1.687470    1.217230   2.1402   78.58 -0.2559 -0.0373  0.2186  1144.4387  0.178700 -424.222403 -424.212348 -424.211404 -424.256667  37.880 -1984.538001 -1996.892398 -2008.747298 -1843.157085
57374    gdb_57375             CC(C)(C1(CC1)C=O)O       2.37409    1.362430    1.150480   3.9334   78.64 -0.2402 -0.0155  0.2247  1184.7138  0.179017 -424.228936 -424.218819 -424.217874 -424.263378  38.410 -1988.637517 -2000.953009 -2012.807281 -1847.368298
57375    gdb_57376             CC(C)(O)C1(CN1)C=O       1.93903    1.730120    1.241530   2.6827   75.37 -0.2485 -0.0255  0.2230  1107.6792  0.168011 -440.275353 -440.265432 -440.264488 -440.309309  37.434 -1869.160431 -1880.709734 -1891.971638 -1733.963617
57376    gdb_57377             CC(C)(O)C1(CO1)C=O       1.96875    1.714360    1.241980   1.4891   71.65 -0.2615 -0.0442  0.2173  1093.2194  0.155281 -460.156343 -460.146643 -460.145699 -460.190183  36.482 -1806.751523 -1817.550953 -1828.219861 -1678.219482
57377    gdb_57378            CC(C)(C)C12CC(C1)C2       2.62437    1.282040    1.282040   0.1385   92.24 -0.2786  0.0756  0.3542  1211.4370  0.228369 -352.321662 -352.312099 -352.311155 -352.355561  38.229 -2319.490382 -2335.708980 -2349.935864 -2151.650550
57378    gdb_57379            CC(C)(C)C12CC(C1)O2       2.66062    1.333230    1.326990   1.6704   85.10 -0.2316  0.0772  0.3089  1154.8831  0.203748 -388.237864 -388.228424 -388.227480 -388.271471  37.300 -2130.573150 -2145.091198 -2158.132090 -1975.665023
57379    gdb_57380            CC(C)(C)C12CN(C1)C2       2.68940    1.266900    1.266820   1.9750   88.14 -0.2220  0.0626  0.2847  1198.8024  0.216875 -368.345105 -368.335646 -368.334701 -368.378905  37.367 -2185.596904 -2200.991583 -2214.624843 -2024.072323
57380    gdb_57381            CC(C)(O)C12CC(C1)C2       2.70663    1.295870    1.280940   1.3073   85.25 -0.2546  0.0681  0.3227  1168.4093  0.204622 -388.250249 -388.240869 -388.239925 -388.283935  37.175 -2138.344849 -2152.900548 -2165.941440 -1983.486296
57381    gdb_57382            CC(C)(O)C12CC(C1)O2       2.75594    1.353450    1.334580   2.0901   78.09 -0.2429  0.0787  0.3216  1108.6939  0.180164 -424.167637 -424.158450 -424.157506 -424.201038  36.046 -1950.171843 -1963.070918 -1974.925818 -1808.249387
57382    gdb_57383            CC(C)(O)C12CN(C1)C2       2.77530    1.285680    1.273910   2.9961   81.47 -0.2223  0.0579  0.2802  1153.8506  0.193032 -404.272804 -404.263494 -404.262550 -404.306616  36.347 -2003.894143 -2017.604587 -2030.052483 -1855.492030
57383    gdb_57384              CC(C)(C)C12CC1CC2       2.57681    1.304800    1.197150   0.2753   91.93 -0.2434  0.0763  0.3197  1239.5664  0.227965 -352.339295 -352.329463 -352.328519 -352.373255  39.117 -2330.555248 -2346.605046 -2360.831930 -2162.753694
57384    gdb_57385              CC(C)(C)C12CC1CO2       2.60008    1.383300    1.256690   1.4713   84.98 -0.2300  0.0776  0.3076  1169.7157  0.203789 -388.259783 -388.250140 -388.249196 -388.293573  37.691 -2144.327520 -2158.718184 -2171.759076 -1989.534227
57385    gdb_57386              CC(C)(C)C12CC1OC2       2.65958    1.296750    1.186500   1.9477   84.43 -0.2275  0.0682  0.2957  1202.4212  0.203891 -388.252634 -388.243042 -388.242097 -388.286656  37.550 -2139.841458 -2154.264125 -2167.304389 -1985.193747
57386    gdb_57387              CC(C)(C)C12CCC1O2       2.68242    1.317530    1.211130   1.6935   84.84 -0.2450  0.0778  0.3228  1198.7254  0.203511 -388.268357 -388.258600 -388.257656 -388.302444  37.873 -2149.707782 -2164.026910 -2177.067802 -1995.100860
57387    gdb_57388              CC(C)(C)C12CN1CC2       2.61351    1.346840    1.233910   1.4918   88.12 -0.2272  0.0766  0.3038  1199.0661  0.216556 -368.379214 -368.369547 -368.368603 -368.413019  38.157 -2207.000609 -2222.264765 -2235.898653 -2045.479165
57388    gdb_57389              CC(C)(O)C12CC1CC2       2.66573    1.312460    1.208770   1.3553   84.99 -0.2480  0.0668  0.3148  1193.5017  0.204299 -388.270457 -388.260827 -388.259883 -388.304230  37.992 -2151.025551 -2165.424372 -2178.465264 -1996.221591
57389    gdb_57390              CC(C)(O)C12CC1CO2       2.68030    1.386800    1.265350   1.8309   78.02 -0.2322  0.0672  0.2994  1126.5316  0.179990 -424.188546 -424.179072 -424.178128 -424.222290  36.618 -1963.292428 -1976.011408 -1987.866308 -1821.585208
57390    gdb_57391              CC(C)(O)C12CC1OC2       2.74946    1.313840    1.204900   2.9038   77.85 -0.2278  0.0596  0.2874  1153.5312  0.179997 -424.182894 -424.173433 -424.172489 -424.216775  36.552 -1959.745748 -1972.472885 -1984.327785 -1818.124496
57391    gdb_57392              CC(C)(O)C12CCC1N2       2.73512    1.319640    1.199090   1.9586   81.26 -0.2473  0.0779  0.3252  1176.1363  0.193410 -404.315412 -404.306080 -404.305136 -404.349064  36.806 -2030.631047 -2044.327686 -2056.775582 -1882.128532
57392    gdb_57393              CC(C)(O)C12CCC1O2       2.78198    1.329010    1.206450   1.9468   77.70 -0.2550  0.0788  0.3338  1156.8510  0.180068 -424.197204 -424.187773 -424.186829 -424.231045  36.560 -1968.725401 -1981.471364 -1993.326264 -1827.079050
57393    gdb_57394              CC(C)(O)C12CN1CC2       2.71221    1.368640    1.254730   2.3010   81.11 -0.2368  0.0779  0.3147  1147.5246  0.193331 -404.312412 -404.303188 -404.302244 -404.345693  36.565 -2028.748520 -2042.512930 -2054.960826 -1880.013199
57394    gdb_57395               CC(C)(C)C1=CCCC1       2.80538    1.113400    0.988700   0.1954   94.87 -0.2244  0.0356  0.2600  1387.3254  0.228639 -352.386135 -352.376069 -352.375125 -352.420688  39.103 -2359.947770 -2375.850730 -2390.077615 -2192.518329
57395    gdb_57396               CC(C)(C)C1=CCOC1       2.90852    1.116380    0.993620   1.8509   87.87 -0.2240  0.0252  0.2492  1337.5805  0.204352 -388.303333 -388.293311 -388.292366 -388.338517  37.539 -2171.655537 -2185.808375 -2198.848639 -2017.736992
57396    gdb_57397               CC(C)(C)C1=NCCO1       2.91285    1.217270    1.073990   1.2978   83.36 -0.2397  0.0323  0.2720  1265.3362  0.193489 -404.383702 -404.373804 -404.372859 -404.418664  36.495 -2073.483636 -2086.825105 -2099.272374 -1925.803158
57397    gdb_57398               CC(C)(C1=CCCC1)O       2.88935    1.121020    1.000470   1.4211   88.13 -0.2229  0.0369  0.2597  1338.7705  0.204663 -388.315085 -388.305130 -388.304186 -388.349626  38.133 -2179.030023 -2193.224904 -2206.265796 -2024.707989
57398    gdb_57399               CC(C)(C1=CCOC1)O       3.00250    1.116570    1.000020   1.1825   80.89 -0.2288  0.0196  0.2484  1291.7188  0.180579 -424.232810 -424.223046 -424.222102 -424.267406  36.433 -1991.068487 -2003.605489 -2015.460389 -1849.895904
57399    gdb_57400               CC(C)(C1=NCCO1)O       3.02035    1.221480    1.078780   2.5017   76.09 -0.2495  0.0222  0.2717  1221.3631  0.169793 -440.310791 -440.301136 -440.300191 -440.345506  35.370 -1891.398095 -1903.114315 -1914.375592 -1756.677560
57400    gdb_57401              CC(C)(C)C1C2CC1C2       2.84577    1.190100    1.172920   0.0569   92.53 -0.2859  0.0816  0.3675  1265.6170  0.228933 -352.305116 -352.295750 -352.294806 -352.338691  37.706 -2309.107618 -2325.449835 -2339.676719 -2141.064473
57401    gdb_57402              CC(C)(C)C1C2CC1O2       2.90424    1.179400    1.158540   2.0013   84.80 -0.2331  0.0733  0.3064  1234.1587  0.204249 -388.217709 -388.208430 -388.207486 -388.251331  36.714 -2117.925706 -2132.544783 -2145.585675 -1963.026992
57402    gdb_57403              CC(C)(O)C1C2CC1C2       2.93275    1.201440    1.187620   1.2291   85.81 -0.2525  0.0679  0.3204  1220.5401  0.205319 -388.239275 -388.230162 -388.229218 -388.272804  36.453 -2131.458565 -2146.181809 -2159.222701 -1976.501493
57403    gdb_57404              CC(C)(O)C1C2CC1O2       2.99746    1.189770    1.175280   3.0405   78.55 -0.2297  0.0568  0.2866  1191.1513  0.180243 -424.151909 -424.142687 -424.141743 -424.186624  35.712 -1940.302381 -1953.179493 -1965.034393 -1799.204472
57404    gdb_57405              CC(C)(C)C1C2CCC12       2.69966    1.189730    1.180920   0.2224   91.93 -0.2429  0.0760  0.3189  1271.7787  0.228672 -352.326760 -352.317112 -352.316168 -352.360683  38.521 -2322.689423 -2338.854682 -2353.081566 -2154.864651
57405    gdb_57406              CC(C)(C)C1C2CCN12       2.73221    1.231130    1.223840   1.5905   88.11 -0.2215  0.0736  0.2951  1225.4478  0.217013 -368.363614 -368.354111 -368.353166 -368.397132  37.741 -2197.211468 -2212.578536 -2226.211797 -2035.509929
57406    gdb_57407              CC(C)(C)C1C2COC12       2.80057    1.211500    1.202480   1.5365   84.92 -0.2303  0.0728  0.3030  1218.3923  0.204558 -388.245197 -388.235801 -388.234857 -388.279226  36.879 -2135.174674 -2149.720332 -2162.761224 -1980.531356
57407    gdb_57408              CC(C)(O)C1C2CCC12       2.78448    1.244200    1.222230   1.3524   85.03 -0.2379  0.0637  0.3016  1205.7108  0.204671 -388.261124 -388.251576 -388.250632 -388.295287  37.531 -2145.169009 -2159.619287 -2172.660179 -1990.609778
57408    gdb_57409              CC(C)(O)C1C2CCN12       2.82616    1.279540    1.260760   2.0474   81.25 -0.2231  0.0590  0.2820  1164.4501  0.192994 -404.298029 -404.288598 -404.287654 -404.331716  36.780 -2019.723058 -2033.357573 -2045.805469 -1871.242506
57409    gdb_57410              CC(C)(O)C1C2COC12       2.89691    1.277560    1.255960   2.7424   77.84 -0.2310  0.0720  0.3030  1144.2242  0.180810 -424.176070 -424.166921 -424.165977 -424.209519  35.814 -1955.463626 -1968.386546 -1980.241446 -1813.571291
57410    gdb_57411             CC(C)(C)C1CC(=N)O1       3.15869    1.074450    1.009380   2.8488   83.54 -0.2585  0.0295  0.2879  1314.1570  0.192353 -404.365099 -404.355227 -404.354283 -404.399499  37.572 -2061.810086 -2075.167870 -2087.615766 -1913.776948
57411    gdb_57412             CC(C)(C)C1CC(=O)C1       3.18483    0.971090    0.908710   3.0318   85.90 -0.2385 -0.0155  0.2230  1411.5056  0.202645 -388.311775 -388.301574 -388.300630 -388.346756  38.930 -2176.952968 -2190.993482 -2204.034374 -2022.907038
57412    gdb_57413             CC(C)(C)C1CC(=O)N1       3.19883    1.024950    0.964920   3.8517   82.67 -0.2455  0.0344  0.2800  1344.3714  0.192303 -404.385764 -404.375738 -404.374794 -404.420386  38.070 -2074.777560 -2088.038708 -2100.486604 -1926.883729
57413    gdb_57414             CC(C)(C)C1CC(=O)O1       3.17107    1.074850    1.011950   4.1207   78.35 -0.2729  0.0121  0.2850  1289.6031  0.180347 -424.270104 -424.260411 -424.259467 -424.304364  36.554 -2014.470807 -2027.052363 -2038.907263 -1873.087382
57414    gdb_57415             CC(C)(C)N1CC(=O)C1       3.24973    1.020430    0.952740   2.8395   83.08 -0.2215 -0.0207  0.2008  1349.6531  0.190718 -404.346590 -404.336556 -404.335612 -404.381129  38.068 -2050.195522 -2063.451650 -2075.899546 -1902.249608
57415    gdb_57416             CC(C)(O)C1CC(=N)O1       3.30262    1.110780    1.030420   2.6776   76.66 -0.2633  0.0261  0.2894  1253.4001  0.168849 -440.297144 -440.287627 -440.286682 -440.331158  36.228 -1882.834479 -1894.637296 -1905.898573 -1747.674061
57416    gdb_57417             CC(C)(C1CC(=O)C1)O       3.34624    1.004760    0.929690   4.4138   79.23 -0.2335 -0.0084  0.2251  1346.3977  0.179152 -424.244548 -424.234651 -424.233707 -424.278969  37.719 -1998.434187 -2010.887731 -2022.742631 -1857.151791
57417    gdb_57418             CC(C)(O)C1CC(=O)N1       3.36893    1.054120    0.978350   3.6347   75.80 -0.2529  0.0230  0.2759  1286.3306  0.168956 -440.317920 -440.308352 -440.307407 -440.351894  36.547 -1895.871606 -1907.642420 -1918.903697 -1760.686088
57418    gdb_57419             CC(C)(O)C1CC(=O)O1       3.29735    1.114440    1.039200   5.0769   71.72 -0.2684  0.0194  0.2878  1228.6228  0.156476 -460.199352 -460.189788 -460.188844 -460.233555  35.520 -1833.740058 -1844.624829 -1855.293737 -1705.435803
57419    gdb_57420              CC(C)(C)C1CC1(C)C       2.40482    1.085730    1.043100   0.0621   96.33 -0.2542  0.0733  0.3276  1424.3446  0.249260 -353.559116 -353.547759 -353.546814 -353.594830  43.961 -2468.152284 -2485.022236 -2500.434485 -2288.080419
57420    gdb_57421              CC(C)(C)C1CC1(C)O       2.44681    1.091540    1.049410   1.2724   89.25 -0.2435  0.0731  0.3167  1372.7792  0.225582 -389.484806 -389.473773 -389.472829 -389.520048  42.812 -2285.188858 -2300.484390 -2314.711274 -2117.935746
57421    gdb_57422              CC(C)(C)C1OC1(C)C       2.52339    1.101220    1.043130   1.6530   89.19 -0.2519  0.0755  0.3273  1384.6766  0.225012 -389.491865 -389.480630 -389.479685 -389.527440  42.565 -2289.618444 -2304.787219 -2319.013475 -2122.574293
57422    gdb_57423              CC(C)(O)C1CC1(C)C       2.49233    1.116460    1.070390   1.2900   89.20 -0.2515  0.0688  0.3204  1359.8656  0.225540 -389.488954 -389.477835 -389.476891 -389.524014  42.944 -2287.791765 -2303.033331 -2317.260215 -2120.424447
57423    gdb_57424              CC(C)(O)C1CC1(C)O       2.55603    1.133620    1.082000   1.1113   82.55 -0.2406  0.0635  0.3042  1302.1429  0.201611 -425.419857 -425.408986 -425.408042 -425.454617  41.896 -2108.099543 -2121.718998 -2134.759890 -1953.658910
57424    gdb_57425              CC(C)(O)C1NC1(C)C       2.60084    1.139950    1.073660   2.6763   85.95 -0.2433  0.0671  0.3104  1328.8042  0.214772 -405.544638 -405.533969 -405.533025 -405.579158  41.410 -2174.129805 -2188.764570 -2202.398458 -2012.801006
57425    gdb_57426              CC(C)(O)C1OC1(C)C       2.65187    1.146730    1.076530   1.8625   82.10 -0.2578  0.0802  0.3380  1310.2837  0.201689 -425.428711 -425.417972 -425.417028 -425.463419  41.030 -2113.655507 -2127.357794 -2140.398686 -1959.182244
57426    gdb_57427               CC(C)(C)C1CC1C#C       2.43955    1.228820    1.052070   0.7281   92.07 -0.2395  0.0470  0.2865  1294.3231  0.202793 -351.118376 -351.107964 -351.107020 -351.152874  40.447 -2192.269207 -2206.177944 -2219.218836 -2038.176215
57427    gdb_57428               CC(C)(C)C1CC1C#N       2.45128    1.244600    1.066230   4.0845   86.42 -0.2818  0.0290  0.3108  1260.7199  0.192668 -367.227399 -367.217368 -367.216423 -367.261785  38.229 -2112.077950 -2125.336587 -2137.783856 -1964.292050
57428    gdb_57429               CC(C)(C)C1NC1C#C       2.51879    1.214870    1.048000   1.5564   88.69 -0.2448  0.0351  0.2799  1280.9683  0.191369 -367.158614 -367.148279 -367.147335 -367.193385  39.547 -2068.914743 -2081.982618 -2094.430514 -1921.370435
57429    gdb_57430               CC(C)(C)C1NC1C#N       2.53459    1.224530    1.058260   4.5928   83.17 -0.2748  0.0148  0.2896  1250.4446  0.181085 -383.265857 -383.255851 -383.254907 -383.300669  37.453 -1987.606520 -1999.991665 -2011.846565 -1846.465313
57430    gdb_57431               CC(C)(C)C1OC1C#C       2.56979    1.218190    1.058310   1.6535   84.79 -0.2570  0.0190  0.2761  1258.7512  0.178509 -387.040962 -387.030666 -387.029722 -387.075910  38.819 -2007.357993 -2019.561788 -2031.416688 -1866.662317
57431    gdb_57432               CC(C)(C)C1OC1C#N       2.58199    1.228620    1.068270   3.6770   79.39 -0.2922 -0.0037  0.2885  1228.8388  0.168151 -403.146081 -403.136109 -403.135164 -403.181168  36.772 -1924.716940 -1936.234868 -1947.496144 -1790.485862
57432    gdb_57433               CC(C)(C)N1CC1C#C       2.51462    1.277660    1.099450   0.7457   89.33 -0.2230  0.0340  0.2570  1241.2582  0.190451 -367.152347 -367.142020 -367.141076 -367.186693  39.814 -2064.982144 -2078.055039 -2090.502935 -1917.171144
57433    gdb_57434               CC(C)(C)N1CC1C#N       2.52350    1.295620    1.115450   3.1004   83.72 -0.2474  0.0139  0.2613  1207.8731  0.180196 -383.259833 -383.249848 -383.248904 -383.294142  37.686 -1983.826405 -1996.224728 -2008.079628 -1842.369562
57434    gdb_57435               CC(C)(O)C1CC1C#C       2.44714    1.309230    1.098590   1.5705   84.80 -0.2507  0.0377  0.2884  1219.1496  0.179554 -387.049177 -387.039197 -387.038253 -387.083208  38.940 -2012.512979 -2024.915067 -2036.769967 -1871.241878
57435    gdb_57436               CC(C)(O)C1CC1C#N       2.46334    1.323770    1.111960   3.8771   79.20 -0.2711  0.0207  0.2918  1188.1670  0.169161 -403.156992 -403.147297 -403.146353 -403.191071  36.912 -1931.563691 -1943.255438 -1954.517343 -1796.700084
57436    gdb_57437               CC(C)(O)C1NC1C#C       2.61109    1.283450    1.085570   2.7402   81.69 -0.2404  0.0309  0.2713  1210.5091  0.167892 -403.092434 -403.082521 -403.081576 -403.126627  38.002 -1891.052965 -1902.607916 -1913.869192 -1756.260894
57437    gdb_57438               CC(C)(O)C1NC1C#N       2.63669    1.292480    1.095650   5.7281   76.46 -0.2652  0.0118  0.2769  1181.4923  0.157460 -419.198875 -419.189263 -419.188319 -419.232999  36.040 -1809.241479 -1820.096130 -1830.765038 -1680.783484
57438    gdb_57439               CC(C)(O)C1OC1C#C       2.67133    1.200800    1.042410   1.2665   78.04 -0.2587  0.0181  0.2768  1231.2936  0.154659 -422.966664 -422.956555 -422.955610 -423.001606  37.749 -1824.402096 -1834.945503 -1845.613783 -1696.817594
57439    gdb_57440               CC(C)(O)C1OC1C#N       2.67689    1.219850    1.057590   4.5428   72.68 -0.2799 -0.0047  0.2752  1196.3746  0.144314 -439.071333 -439.061577 -439.060633 -439.106129  35.710 -1741.478665 -1751.354401 -1761.430313 -1620.179920
57440    gdb_57441               CC(C)(C)C1CC1C=O       2.55444    1.071070    0.950050   3.3441   87.46 -0.2434 -0.0172  0.2261  1381.0714  0.202927 -388.296276 -388.285825 -388.284881 -388.332244  39.165 -2167.227206 -2181.110842 -2194.151734 -2013.800628
57441    gdb_57442               CC(C)(C)C1CN1C=O       2.76131    1.109700    1.021100   3.8319   83.72 -0.2467  0.0087  0.2553  1305.2868  0.191436 -404.350881 -404.340535 -404.339591 -404.386139  38.177 -2052.888163 -2065.948508 -2078.396404 -1905.393428
57442    gdb_57443               CC(C)(C)C1NC1C=O       2.58196    1.100580    0.972310   3.1295   83.63 -0.2471 -0.0261  0.2210  1341.8667  0.191636 -404.338569 -404.328335 -404.327391 -404.373846  38.245 -2045.162273 -2058.292898 -2070.740794 -1897.679460
57443    gdb_57444               CC(C)(C)C1OC1C=O       2.59783    1.176180    1.078780   3.3194   79.71 -0.2581 -0.0378  0.2203  1256.7593  0.178465 -424.215802 -424.205585 -424.204641 -424.251012  37.534 -1980.395814 -1992.648554 -2004.503454 -1839.608522
57444    gdb_57445               CC(C)(C)N1CC1C=O       2.66366    1.108580    0.991950   3.0558   85.30 -0.2328 -0.0275  0.2053  1324.6298  0.190396 -404.329880 -404.319513 -404.318569 -404.365392  38.662 -2039.709847 -2052.757014 -2065.204910 -1892.374499
57445    gdb_57446               CC(C)(O)C1CC1C=O       2.66199    1.125580    0.982770   4.5530   80.22 -0.2347 -0.0103  0.2244  1305.6301  0.179299 -424.230580 -424.220441 -424.219497 -424.265335  38.074 -1989.669142 -2001.970828 -2013.825728 -1848.596333
57446    gdb_57447               CC(C)(O)C1CN1C=O       2.81615    1.186810    1.079440   4.4451   76.68 -0.2439  0.0159  0.2597  1222.2261  0.167919 -440.282240 -440.272301 -440.271357 -440.316812  36.840 -1873.482085 -1885.020093 -1896.281997 -1738.671817
57447    gdb_57448               CC(C)(O)C1NC1C=O       2.62427    1.180770    1.019740   4.0140   76.82 -0.2357 -0.0114  0.2243  1261.7688  0.167543 -440.269166 -440.259000 -440.258055 -440.304468  37.360 -1865.278033 -1876.673596 -1887.934873 -1730.925846
57448    gdb_57449               CC(C)(O)C1OC1C=O       2.58234    1.309330    1.170200   4.2786   72.31 -0.2550 -0.0320  0.2230  1152.0533  0.154818 -460.143589 -460.133701 -460.132757 -460.178061  36.365 -1798.748273 -1809.429732 -1820.098640 -1670.612818
57449    gdb_57450              CC(C)(C)C1CC2CC12       2.74844    1.210550    1.121660   0.2665   91.58 -0.2458  0.0750  0.3208  1279.8497  0.228401 -352.333419 -352.323762 -352.322818 -352.367127  38.680 -2326.868005 -2343.027617 -2357.254501 -2158.908319
57450    gdb_57451              CC(C)(C)C1CC2CN12       2.75373    1.259110    1.160350   1.4762   88.03 -0.2258  0.0739  0.2997  1234.4907  0.216742 -368.370401 -368.360822 -368.359878 -368.404068  37.890 -2201.470372 -2216.789749 -2230.423637 -2039.862332
57451    gdb_57452              CC(C)(C)C1CC2OC12       2.80686    1.252100    1.158510   1.7442   84.44 -0.2476  0.0710  0.3186  1216.6334  0.203891 -388.258655 -388.249136 -388.248192 -388.292480  37.269 -2143.619690 -2158.088165 -2171.129057 -1988.848360
57452    gdb_57453              CC(C)(C)C1OC2CC12       2.83979    1.258420    1.174340   1.4933   84.64 -0.2333  0.0760  0.3093  1213.6851  0.204114 -388.253785 -388.244332 -388.243387 -388.287367  37.282 -2140.563721 -2155.073611 -2168.113876 -1985.639906
57453    gdb_57454              CC(C)(O)C1CC2CC12       2.84535    1.254900    1.151350   1.5187   84.61 -0.2402  0.0713  0.3115  1218.3345  0.204592 -388.266475 -388.256951 -388.256007 -388.300201  37.628 -2148.526810 -2162.992148 -2176.033040 -1993.693357
57454    gdb_57455              CC(C)(O)C1CC2CN12       2.84072    1.325840    1.201550   2.2712   81.05 -0.2262  0.0601  0.2863  1164.8442  0.192829 -404.304084 -404.294660 -404.293716 -404.337588  36.878 -2023.522625 -2037.161533 -2049.609429 -1874.927239
57455    gdb_57456              CC(C)(O)C1CC2NC12       2.87456    1.327780    1.208870   3.4282   81.38 -0.2317  0.0693  0.3010  1159.0467  0.193585 -404.311440 -404.302360 -404.301416 -404.344598  36.178 -2028.138581 -2041.993352 -2054.441248 -1879.326077
57456    gdb_57457              CC(C)(O)C1CC2OC12       2.90923    1.334100    1.215240   2.9162   77.37 -0.2490  0.0710  0.3201  1138.2468  0.180709 -424.193881 -424.184851 -424.183907 -424.227021  35.652 -1966.640189 -1979.637783 -1991.492683 -1824.553954
57457    gdb_57458              CC(C)(O)C1CN2CC12       2.92622    1.245560    1.153640   1.8076   80.89 -0.2319  0.0598  0.2916  1197.1494  0.193131 -404.303989 -404.294618 -404.293674 -404.337636  36.618 -2023.463011 -2037.135177 -2049.583073 -1874.957359
57458    gdb_57459              CC(C)(O)C1OC2CC12       2.94238    1.332040    1.218140   1.8186   77.49 -0.2421  0.0767  0.3187  1141.5540  0.180907 -424.187468 -424.178435 -424.177491 -424.220609  35.696 -1962.615974 -1975.611685 -1987.466585 -1820.530366
57459    gdb_57460               CC(C)(C)C1CC=CC1       2.78985    1.163580    1.025290   0.1415   92.83 -0.2331  0.0323  0.2654  1332.3381  0.228684 -352.379323 -352.369456 -352.368512 -352.413399  38.875 -2355.673179 -2371.701013 -2385.927897 -2187.944415
57460    gdb_57461               CC(C)(C)C1CN=CO1       2.87339    1.269250    1.127880   1.8464   81.19 -0.2449  0.0260  0.2709  1204.5506  0.193698 -404.376565 -404.367030 -404.366086 -404.410643  36.159 -2069.005105 -2082.574359 -2095.022255 -1920.769908
57461    gdb_57462               CC(C)(O)C1CC=CC1       2.89951    1.192970    1.037320   1.2480   85.95 -0.2352  0.0288  0.2640  1278.4808  0.204986 -388.311063 -388.301418 -388.300474 -388.344868  37.771 -2176.506181 -2190.895590 -2203.936482 -2021.722301
57462    gdb_57463               CC(C)(O)C1CN=CO1       2.98246    1.313730    1.151950   3.2002   74.68 -0.2408  0.0323  0.2731  1150.0878  0.169893 -440.305195 -440.295833 -440.294889 -440.339087  35.109 -1887.886554 -1899.786635 -1911.048539 -1752.649580
57463    gdb_57464               CC(C)(C)C1CCC1=O       2.37330    1.329950    1.074070   2.5331   85.69 -0.2362 -0.0180  0.2182  1261.9997  0.203138 -388.313866 -388.303714 -388.302770 -388.348536  38.661 -2178.265089 -2192.336351 -2205.377243 -2024.024004
57464    gdb_57465               CC(C)(C)C1CNC1=O       2.41863    1.360760    1.102120   3.3870   82.20 -0.2444  0.0354  0.2797  1218.1402  0.192718 -404.384056 -404.374028 -404.373084 -404.418493  37.815 -2073.705774 -2086.965667 -2099.413563 -1925.695854
57465    gdb_57466               CC(C)(C)C1COC1=N       2.45314    1.343850    1.098450   2.3637   82.59 -0.2616  0.0267  0.2883  1223.2618  0.192800 -404.359974 -404.350183 -404.349239 -404.394135  37.266 -2058.594103 -2072.002715 -2084.450611 -1910.410990
57466    gdb_57467               CC(C)(C)C1COC1=O       2.47567    1.345150    1.102960   3.9160   77.55 -0.2696  0.0099  0.2795  1202.3323  0.180794 -424.264933 -424.255283 -424.254338 -424.299085  36.236 -2011.225958 -2023.834497 -2035.688769 -1869.774762
57467    gdb_57468               CC(C)(C)C1NCC1=O       2.39291    1.364660    1.098200   2.4504   82.53 -0.2422 -0.0252  0.2170  1225.5278  0.191822 -404.353568 -404.343557 -404.342613 -404.387990  37.903 -2054.574280 -2067.844840 -2080.292736 -1906.554947
57468    gdb_57469               CC(C)(C)C1OCC1=O       2.40406    1.392970    1.122050   1.0163   78.76 -0.2547 -0.0321  0.2226  1193.5244  0.179103 -424.234113 -424.224169 -424.223225 -424.268591  37.034 -1991.886131 -2004.310182 -2016.165082 -1850.639503
57469    gdb_57470               CC(C)(C)N1CCC1=O       2.40042    1.383880    1.105720   3.5183   83.41 -0.2362  0.0370  0.2732  1224.8937  0.192520 -404.385742 -404.375726 -404.374782 -404.420837  37.445 -2074.763755 -2088.031177 -2100.479073 -1927.166735
57470    gdb_57471               CC(C)(O)C1CCC1=O       2.43530    1.374360    1.090040   3.7700   78.91 -0.2358 -0.0179  0.2179  1209.1064  0.179077 -424.242928 -424.232827 -424.231883 -424.278064  37.724 -1997.417623 -2009.743155 -2021.598055 -1856.583895
57471    gdb_57472               CC(C)(O)C1CNC1=O       2.50875    1.420300    1.127750   2.5337   75.22 -0.2504  0.0260  0.2764  1157.3625  0.169503 -440.316404 -440.306817 -440.305873 -440.350386  36.306 -1894.920303 -1906.679194 -1917.941098 -1759.739804
57472    gdb_57473               CC(C)(O)C1COC1=N       2.54363    1.398890    1.120970   1.7551   75.70 -0.2670  0.0208  0.2878  1164.2443  0.169455 -440.292627 -440.283196 -440.282252 -440.326484  35.863 -1880.000021 -1891.856804 -1903.118708 -1744.741084
57473    gdb_57474               CC(C)(O)C1COC1=O       2.56562    1.398800    1.125160   3.3484   70.71 -0.2742  0.0049  0.2792  1144.5280  0.157320 -460.196760 -460.187430 -460.186486 -460.230628  34.931 -1832.113554 -1843.145163 -1853.814071 -1703.599084
57474    gdb_57475               CC(C)(O)C1NCC1=O       2.48272    1.410990    1.115500   3.7247   75.64 -0.2460 -0.0287  0.2173  1170.4904  0.168589 -440.285783 -440.276209 -440.275265 -440.319878  36.261 -1875.705350 -1887.472398 -1898.734302 -1740.595759
57475    gdb_57476               CC(C)(O)C1OCC1=O       2.46974    1.421150    1.147660   1.5679   71.75 -0.2588 -0.0414  0.2174  1138.5350  0.155659 -460.162871 -460.153258 -460.152314 -460.197095  35.659 -1810.847902 -1821.701925 -1832.370833 -1682.556824
57476    gdb_57477               CC(C)(C)C1CCC=C1       2.79884    1.162370    1.027640   0.1376   94.02 -0.2329  0.0285  0.2614  1338.1350  0.228591 -352.380188 -352.370249 -352.369305 -352.414426  38.946 -2356.215974 -2372.198628 -2386.425512 -2188.588867
57477    gdb_57478               CC(C)(C)C1COC=N1       2.87725    1.244500    1.106430   1.3348   81.79 -0.2456  0.0227  0.2682  1218.3550  0.193803 -404.374181 -404.364661 -404.363717 -404.408264  36.115 -2067.509123 -2081.087790 -2093.535686 -1919.277065
57478    gdb_57479               CC(C)(C)C1OCC=C1       2.82949    1.266430    1.118150   1.3822   87.17 -0.2294  0.0159  0.2453  1235.8628  0.204148 -388.304876 -388.295054 -388.294110 -388.339186  37.526 -2172.623783 -2186.902123 -2199.943015 -2018.156795
57479    gdb_57480               CC(C)(O)C1CCC=C1       2.89932    1.204100    1.049990   1.4502   87.22 -0.2417  0.0162  0.2580  1276.1820  0.205066 -388.312509 -388.302835 -388.301890 -388.346545  37.716 -2177.413559 -2191.784771 -2204.825035 -2022.774634
57480    gdb_57481               CC(C)(O)C1COC=N1       3.01461    1.282370    1.121960   1.0506   74.99 -0.2514  0.0143  0.2657  1163.8015  0.170498 -440.307634 -440.298486 -440.297542 -440.341269  34.690 -1889.417049 -1901.451416 -1912.713320 -1754.018804
57481    gdb_57482               CC(C)(O)C1OCC=C1       2.90815    1.269180    1.124060   1.0065   80.02 -0.2284  0.0163  0.2447  1191.2279  0.180470 -424.234497 -424.224916 -424.223972 -424.268508  36.405 -1992.127094 -2004.778931 -2016.633831 -1850.587419
57482    gdb_57483                CC(C)(C)C1CCCC1       2.68237    1.101480    0.980170   0.0557   94.95 -0.2958  0.0730  0.3688  1418.5682  0.252467 -353.585847 -353.575451 -353.574506 -353.621270  40.497 -2484.926227 -2502.399215 -2517.811464 -2304.671757
57483    gdb_57484                CC(C)(C)C1CCCO1       2.76006    1.176250    1.043040   1.4346   88.43 -0.2376  0.0770  0.3147  1328.9945  0.228437 -389.513280 -389.503103 -389.502158 -389.548181  38.950 -2303.056549 -2318.889228 -2333.115485 -2135.589457
57484    gdb_57485                CC(C)(C)C1CCOC1       2.75374    1.121940    1.003600   1.5514   87.52 -0.2451  0.0686  0.3137  1353.0656  0.228919 -389.504683 -389.494587 -389.493643 -389.539750  38.702 -2297.661854 -2313.545362 -2327.772246 -2130.298929
57485    gdb_57486                CC(C)(C)C1COCO1       2.84831    1.187340    1.059280   1.2327   80.91 -0.2491  0.0734  0.3225  1272.8749  0.204724 -425.434985 -425.425081 -425.424137 -425.469558  37.218 -2117.592499 -2131.818755 -2144.859647 -1963.034522
57486    gdb_57487                CC(C)(C)C1OCCO1       2.83574    1.245400    1.100740   1.1781   81.73 -0.2495  0.0821  0.3316  1251.1927  0.204470 -425.441737 -425.431739 -425.430794 -425.476506  37.335 -2121.829440 -2135.996710 -2149.036975 -1967.394455
57487    gdb_57488                CC(C)(C1CCCC1)O       2.76821    1.097240    0.982090   1.4507   87.80 -0.2560  0.0689  0.3249  1375.3461  0.228839 -389.515805 -389.505562 -389.504617 -389.550992  39.460 -2304.641009 -2320.432273 -2334.658530 -2137.353385
57488    gdb_57489                CC(C)(O)C1CCCO1       2.88600    1.208070    1.055800   1.9003   81.44 -0.2478  0.0753  0.3232  1273.7188  0.205174 -425.447112 -425.437306 -425.436362 -425.481645  37.453 -2125.202301 -2139.490053 -2152.530945 -1970.619223
57489    gdb_57490                CC(C)(O)C1CCOC1       2.86347    1.149170    1.014850   2.1813   80.63 -0.2431  0.0553  0.2984  1299.1627  0.205096 -425.436317 -425.426392 -425.425447 -425.471151  37.683 -2118.428341 -2132.641420 -2145.681684 -1964.034144
57490    gdb_57491                CC(C)(O)C1COCO1       2.98415    1.221140    1.073980   0.7774   73.99 -0.2527  0.0730  0.3257  1216.9987  0.181305 -461.368204 -461.358630 -461.357686 -461.402464  35.828 -1939.353588 -1952.009189 -1963.864089 -1797.714139
57491    gdb_57492                CC(C)(C1OCCO1)O       2.92413    1.249170    1.112270   2.5697   74.40 -0.2466  0.0782  0.3247  1202.7613  0.181000 -461.371041 -461.361330 -461.360386 -461.405608  36.082 -1941.133831 -1953.703463 -1965.558363 -1799.687027
57492    gdb_57493               CC(C)(C)N=C1CCO1       3.36437    1.011450    0.951800   2.1920   85.86 -0.2429  0.0280  0.2709  1385.4975  0.192194 -404.355294 -404.345309 -404.344365 -404.389947  37.447 -2055.657361 -2068.944236 -2081.392132 -1907.782982
57493    gdb_57494                CC(C)(C)N=CNC=O       3.55633    0.731330    0.700040   1.9952   87.45 -0.2499 -0.0174  0.2325  1710.6428  0.180103 -420.449859 -420.439385 -420.438441 -420.485536  38.301 -1966.393578 -1978.484421 -1990.339321 -1825.539143
57494    gdb_57495                CC(C)(C)N=COC=O       3.54265    0.748830    0.716790   4.1945   80.41 -0.2627 -0.0239  0.2388  1657.0553  0.166827 -440.317288 -440.306753 -440.305809 -440.353318  37.578 -1895.475021 -1906.639033 -1917.900937 -1761.579660
57495    gdb_57496                CC(C)(C)CC#CC#C       4.05342    0.673130    0.664420   1.1982  101.21 -0.2400 -0.0105  0.2295  1792.9809  0.178380 -349.918983 -349.908167 -349.907223 -349.954588  40.373 -2067.490925 -2079.369043 -2091.223943 -1927.463547
57496    gdb_57497                CC(C)(C)CC#CC#N       4.05431    0.671030    0.662530   5.3834   93.71 -0.2816 -0.0374  0.2442  1761.1635  0.168288 -366.020049 -366.009642 -366.008697 -366.055521  38.024 -1982.306579 -1993.552167 -2004.813444 -1848.573116
57497    gdb_57498                CC(C)(CC#CC#C)O       4.29250    0.675820    0.664660   2.3359   94.02 -0.2372 -0.0081  0.2291  1752.1984  0.154521 -385.845831 -385.835133 -385.834189 -385.881436  39.389 -1885.254154 -1895.428585 -1906.097493 -1758.341714
57498    gdb_57499                CC(C)(CC#CC#N)O       4.26782    0.676040    0.664110   6.2142   86.76 -0.2761 -0.0368  0.2394  1716.5879  0.144480 -401.946817 -401.936583 -401.935639 -401.982238  36.960 -1800.019607 -1809.596021 -1819.671934 -1679.369079
57499    gdb_57500                CC(C)(C)CC#CC=O       4.06662    0.632260    0.624850   4.0169   90.92 -0.2629 -0.0574  0.2055  1870.7738  0.178253 -387.085132 -387.074072 -387.073128 -387.122409  39.099 -2035.075065 -2046.799444 -2058.654344 -1895.840858
57500    gdb_57501                CC(C)(CC#CC=O)O       4.27999    0.636340    0.625870   4.3345   83.86 -0.2619 -0.0565  0.2053  1824.8636  0.154420 -423.012168 -423.001251 -423.000307 -423.049631  38.061 -1852.956266 -1862.992645 -1873.661553 -1726.953714
57501    gdb_57502              CC(C)(C)CC(=O)C#C       3.04046    0.928880    0.849290   2.5779   86.38 -0.2610 -0.0569  0.2041  1469.2039  0.177886 -387.082254 -387.071510 -387.070565 -387.117900  39.734 -2033.269095 -2045.191766 -2057.046038 -1893.011420
57502    gdb_57503              CC(C)(C)CC(=O)C#N       3.04011    0.925460    0.846610   3.6006   80.75 -0.2912 -0.0851  0.2061  1446.0606  0.167220 -403.182934 -403.172464 -403.171520 -403.218451  37.979 -1947.842529 -1959.047957 -1970.309862 -1813.881280
57503    gdb_57504              CC(C)(C)NC(=N)C#N       2.97214    0.982760    0.883730   3.2396   83.25 -0.2480 -0.0384  0.2096  1400.7935  0.168871 -399.356118 -399.345560 -399.344616 -399.391417  38.668 -1895.641938 -1906.791518 -1918.053422 -1761.183702
57504    gdb_57505              CC(C)(C)NC(=O)C#C       3.01343    0.989090    0.892190   3.5794   83.99 -0.2553 -0.0233  0.2320  1402.5348  0.167270 -403.154797 -403.144187 -403.143243 -403.189998  39.304 -1930.186309 -1941.303886 -1952.565790 -1796.026767
57505    gdb_57506              CC(C)(C)OC(=N)C#C       2.98676    1.026690    0.922090   0.7198   84.66 -0.2601 -0.0243  0.2359  1373.1869  0.166819 -403.130581 -403.120110 -403.119165 -403.165601  39.003 -1914.990551 -1926.195351 -1937.456628 -1780.717430
57506    gdb_57507              CC(C)(C)OC(=N)C#N       2.99310    1.024230    0.920920   3.3935   79.08 -0.2887 -0.0494  0.2393  1348.8594  0.156315 -419.232716 -419.222557 -419.221613 -419.267615  37.106 -1830.477011 -1840.988414 -1851.657322 -1702.505336
57507    gdb_57508              CC(C)(C)OC(=O)C#C       3.03966    1.032590    0.931840   1.9663   80.03 -0.2710 -0.0373  0.2337  1348.1952  0.154604 -423.033017 -423.022666 -423.021722 -423.067990  37.982 -1866.039201 -1876.430750 -1887.099658 -1738.474151
57508    gdb_57509              CC(C)(C)OC(=O)C#N       3.03300    1.030850    0.930080   4.7650   74.52 -0.3050 -0.0633  0.2417  1324.9739  0.144056 -439.133466 -439.123414 -439.122470 -439.168321  36.161 -1780.467681 -1790.157675 -1800.233587 -1659.205960
57509    gdb_57510              CC(C)(CC(=O)C#C)O       3.22274    0.943120    0.868680   3.4818   79.44 -0.2581 -0.0703  0.1878  1404.8942  0.154698 -423.015558 -423.005292 -423.004348 -423.050822  38.001 -1855.083521 -1865.528409 -1876.197317 -1727.701077
57510    gdb_57511              CC(C)(CC(=O)C#N)O       2.57379    1.169310    0.982630   4.4978   73.39 -0.2838 -0.0854  0.1983  1259.5792  0.143788 -439.111512 -439.101307 -439.100363 -439.146895  36.664 -1766.691349 -1776.285334 -1786.361246 -1645.760952
57511    gdb_57512              CC(C)(C)CC(=O)C=O       2.69268    0.978870    0.858200   1.0188   79.61 -0.2490 -0.0947  0.1542  1447.1455  0.177789 -424.258286 -424.247560 -424.246616 -424.294481  38.741 -2007.054906 -2018.988245 -2030.843145 -1866.885711
57512    gdb_57513              CC(C)(C)NC(=N)C=O       3.22860    0.907840    0.840900   3.7190   82.55 -0.2336 -0.0664  0.1672  1469.8790  0.179418 -420.430294 -420.419519 -420.418574 -420.466026  39.314 -1954.116364 -1966.018327 -1977.872600 -1813.296442
57513    gdb_57514              CC(C)(C)NC(=O)C=O       2.60999    1.076400    0.917040   2.3358   77.27 -0.2469 -0.0743  0.1726  1362.4412  0.167764 -440.336481 -440.326122 -440.325178 -440.371717  37.815 -1907.518801 -1918.793255 -1930.055159 -1773.125198
57514    gdb_57515              CC(C)(C)OC(=N)C=O       3.23254    0.948260    0.877390   2.6017   77.87 -0.2644 -0.0725  0.1919  1413.5009  0.167078 -440.310580 -440.300221 -440.299277 -440.345727  37.747 -1891.265690 -1902.540145 -1913.802049 -1756.816240
57515    gdb_57516              CC(C)(C)OC(=O)C=O       2.66908    1.104590    0.947140   2.2277   73.34 -0.2589 -0.0800  0.1789  1321.6489  0.154504 -460.208449 -460.198064 -460.197120 -460.243932  37.023 -1839.448507 -1849.818093 -1860.487001 -1711.947463
57516    gdb_57517              CC(C)(CC(=O)C=O)O       2.82458    0.994610    0.877850   1.0062   72.64 -0.2594 -0.1061  0.1533  1382.7330  0.154610 -460.190765 -460.180533 -460.179589 -460.226350  37.078 -1828.351638 -1838.817233 -1849.486141 -1700.914600
57517    gdb_57518              CC(C)(C)CC(C)(C)C       2.29407    0.993070    0.983850   0.0060   98.85 -0.2882  0.0649  0.3530  1527.9867  0.271892 -354.773656 -354.761677 -354.760733 -354.809384  46.961 -2602.435445 -2620.692192 -2637.291060 -2409.001403
57518    gdb_57519              CC(C)(C)CC(C)(C)O       2.37108    1.016640    1.004880   1.4400   92.16 -0.2589  0.0605  0.3194  1466.7704  0.247946 -390.706320 -390.694414 -390.693470 -390.742247  46.026 -2423.848266 -2440.373088 -2455.785964 -2243.654037
57519    gdb_57520              CC(C)(C)OC(C)(C)C       2.29474    1.096460    1.087350   0.9315   92.61 -0.2406  0.0715  0.3121  1409.7215  0.247380 -390.702234 -390.690456 -390.689512 -390.737675  45.934 -2421.284265 -2437.889408 -2453.302284 -2240.785066
57520    gdb_57521              CC(C)(CC(C)(C)O)O       2.45664    1.039410    1.031210   0.1318   85.48 -0.2545  0.0617  0.3162  1404.7454  0.223935 -426.640343 -426.628527 -426.627583 -426.676544  45.099 -2246.113872 -2260.917437 -2275.144321 -2079.206518
57521    gdb_57522              CC1(CC1)CC(C)(C)C       2.54977    1.047810    0.965960   0.0771   95.55 -0.2588  0.0698  0.3286  1458.7033  0.249798 -353.557403 -353.546331 -353.545387 -353.592777  43.221 -2467.077361 -2484.126153 -2499.539029 -2286.792143
57522    gdb_57523              CC(C)(C)CC1(C)CO1       2.61321    1.078860    0.986670   1.6700   88.61 -0.2591  0.0702  0.3293  1397.9529  0.225726 -389.484822 -389.473931 -389.472987 -389.520205  41.638 -2285.198898 -2300.583536 -2314.810420 -2118.034265
57523    gdb_57524              CC(C)(C)CC1(CC1)O       2.65383    1.067010    0.991270   1.4069   88.75 -0.2355  0.0622  0.2977  1398.1846  0.225410 -389.483251 -389.472133 -389.471189 -389.519322  42.479 -2284.213081 -2299.455275 -2313.682159 -2117.480175
57524    gdb_57525              CC1(CC1)OC(C)(C)C       2.52106    1.171570    1.061710   1.0252   89.23 -0.2411  0.0794  0.3205  1344.0302  0.224967 -389.481042 -389.470096 -389.469152 -389.516738  42.298 -2282.826914 -2298.177039 -2312.403923 -2115.858692
57525    gdb_57526              CC1(CC1)CC(C)(C)O       2.64216    1.069410    0.992390   1.4237   88.85 -0.2540  0.0619  0.3159  1396.2126  0.225900 -389.490322 -389.479399 -389.478455 -389.525580  42.257 -2288.650197 -2304.014755 -2318.241639 -2121.407126
57526    gdb_57527              CC(C)(O)CC1(C)CO1       2.66624    1.160900    1.053050   2.8479   81.39 -0.2491  0.0707  0.3198  1301.9779  0.202578 -425.420579 -425.410167 -425.409223 -425.455576  39.950 -2108.552604 -2122.460086 -2135.500978 -1954.260691
57527    gdb_57528              CC(C)(CC1(CC1)O)O       2.80428    1.070290    1.012450   2.5622   81.51 -0.2497  0.0502  0.3000  1340.9463  0.202553 -425.418260 -425.407762 -425.406818 -425.453025  40.656 -2107.097411 -2120.950927 -2133.991819 -1952.659916
57528    gdb_57529                CC(C)(C)CC1CCC1       3.10156    0.863780    0.818640   0.0707   96.19 -0.2794  0.0724  0.3518  1622.5357  0.250739 -353.560472 -353.549671 -353.548727 -353.596386  41.435 -2469.003186 -2486.222033 -2501.634910 -2289.056823
57529    gdb_57530                CC(C)(C)CC1CCO1       3.14619    0.919870    0.871990   1.6162   89.38 -0.2415  0.0735  0.3150  1518.9640  0.227048 -389.485145 -389.474529 -389.473585 -389.521270  39.678 -2285.401583 -2300.958786 -2315.185670 -2118.702562
57530    gdb_57531                CC(C)(C)CC1COC1       3.17779    0.865890    0.823700   2.0196   88.33 -0.2408  0.0628  0.3037  1562.6267  0.227253 -389.478775 -389.468224 -389.467279 -389.514556  39.483 -2281.404351 -2297.002342 -2311.228599 -2114.489467
57531    gdb_57532                CC(C)(C)OC1CCC1       3.15247    0.937890    0.885330   0.9932   89.89 -0.2384  0.0751  0.3135  1507.8528  0.226414 -389.488079 -389.477485 -389.476541 -389.523693  40.257 -2287.242695 -2302.813703 -2317.040587 -2120.223017
57532    gdb_57533                CC(C)(C)OC1COC1       3.23301    0.937790    0.888690   2.5305   82.12 -0.2429  0.0652  0.3081  1453.0763  0.202610 -425.404552 -425.394135 -425.393191 -425.440291  38.443 -2098.495518 -2112.399862 -2125.440754 -1944.669216
57533    gdb_57534                CC(C)(CC1CCC1)O       3.23314    0.885050    0.844360   1.2241   89.22 -0.2552  0.0630  0.3182  1551.5427  0.227095 -389.491132 -389.480560 -389.479616 -389.526731  40.324 -2289.158480 -2304.743293 -2318.970177 -2122.129389
57534    gdb_57535                CC(C)(O)CC1CCO1       3.23969    0.985840    0.943530   3.1715   82.02 -0.2453  0.0640  0.3093  1402.5345  0.204281 -425.419105 -425.409084 -425.408140 -425.454140  37.921 -2107.627656 -2121.780494 -2134.821386 -1953.359588
57535    gdb_57536                CC(C)(CC1COC1)O       3.31779    0.879120    0.829870   2.8581   81.50 -0.2386  0.0573  0.2958  1508.2236  0.203418 -425.409444 -425.399046 -425.398101 -425.445073  38.507 -2101.565292 -2115.481559 -2128.521823 -1947.669964
57536    gdb_57537                CC(C)(C)CCC1CC1       3.31475    0.703860    0.688930   0.0972   96.51 -0.2686  0.0766  0.3452  1859.6883  0.250220 -353.558682 -353.547499 -353.546555 -353.595342  42.400 -2467.879945 -2484.859084 -2500.271960 -2288.401704
57537    gdb_57538                CC(C)(C)CCC1CO1       3.38778    0.714420    0.700300   1.6837   89.61 -0.2618  0.0751  0.3370  1787.7979  0.226351 -389.481758 -389.470838 -389.469894 -389.518211  40.620 -2283.276210 -2298.642651 -2312.869535 -2116.783012
57538    gdb_57539                CC(C)(C)CCN1CC1       3.37075    0.734370    0.717440   1.0115   93.60 -0.2290  0.0747  0.3037  1778.9567  0.238523 -369.592209 -369.581228 -369.580284 -369.628662  41.309 -2340.314268 -2356.530983 -2371.350863 -2167.083506
57539    gdb_57540                CC(C)(C)COC1CC1       3.38781    0.793640    0.777590   0.9119   90.03 -0.2435  0.0794  0.3229  1671.7361  0.225890 -389.479734 -389.468777 -389.467833 -389.516003  40.974 -2282.006132 -2297.349355 -2311.576239 -2115.397472
57540    gdb_57541                CC(C)(C)OCC1CC1       3.35530    0.773820    0.755050   0.9127   90.17 -0.2432  0.0803  0.3236  1710.3673  0.225748 -389.481496 -389.470377 -389.469432 -389.519076  41.163 -2283.111803 -2298.353369 -2312.579625 -2117.325808
57541    gdb_57542                CC(C)(C)OCC1CN1       3.13775    0.946690    0.899920   1.4299   86.09 -0.2458  0.0627  0.3085  1463.8488  0.215076 -405.517687 -405.507111 -405.506167 -405.553025  39.990 -2157.217810 -2171.910933 -2185.544821 -1996.402313
57542    gdb_57543                CC(C)(C)OCC1CO1       3.23330    0.910400    0.872010   1.2777   82.71 -0.2445  0.0813  0.3258  1484.3665  0.201996 -425.402084 -425.391430 -425.390485 -425.438079  39.402 -2096.946825 -2110.702450 -2123.742715 -1943.281166
57543    gdb_57544                CC(C)(CCC1CC1)O       3.44830    0.721920    0.701700   1.4480   89.67 -0.2592  0.0662  0.3254  1789.4362  0.226433 -389.488930 -389.477923 -389.476979 -389.525342  41.402 -2287.776705 -2303.088552 -2317.315436 -2121.257779
57544    gdb_57545                CC(C)(O)CCC1CO1       3.57370    0.710140    0.698700   1.1657   82.61 -0.2619  0.0639  0.3258  1745.1697  0.202564 -425.412253 -425.401550 -425.400606 -425.448405  39.562 -2103.327964 -2117.052841 -2130.093733 -1949.760824
57545    gdb_57546                CC(C)(CCN1CC1)O       3.51826    0.751740    0.729250   1.4548   86.64 -0.2250  0.0649  0.2899  1712.4275  0.214895 -405.522489 -405.511735 -405.510791 -405.558464  40.249 -2160.231108 -2174.812535 -2188.446423 -1999.815335
57546    gdb_57547                CC(C)(COC1CC1)O       3.53543    0.814380    0.791290   2.0348   82.95 -0.2546  0.0816  0.3362  1603.9832  0.202570 -425.410398 -425.399793 -425.398849 -425.446467  39.599 -2102.163935 -2115.950308 -2128.991200 -1948.544712
57547    gdb_57548                 CC(C)(C)CCCC#C       3.66532    0.623480    0.610650   0.8370   95.54 -0.2576  0.0571  0.3147  1973.0127  0.225350 -352.339489 -352.327947 -352.327002 -352.376266  43.024 -2330.676985 -2345.653742 -2359.879999 -2164.643124
57548    gdb_57549                 CC(C)(C)CCCC#N       3.69134    0.620780    0.608860   4.2372   90.44 -0.3109  0.0372  0.3481  1940.2290  0.215152 -368.448644 -368.437478 -368.436534 -368.485240  40.900 -2250.568559 -2264.892079 -2278.525967 -2090.798492
57549    gdb_57550                 CC(C)(C)CNCC#N       3.69007    0.666230    0.651140   4.1790   87.59 -0.2465  0.0223  0.2688  1826.7753  0.203693 -384.483122 -384.472046 -384.471102 -384.519648  40.169 -2123.599643 -2137.090459 -2150.131351 -1970.163024
57550    gdb_57551                 CC(C)(C)COCC#C       3.66739    0.707670    0.688680   1.1037   89.10 -0.2556  0.0330  0.2886  1770.0814  0.201037 -388.254605 -388.243219 -388.242275 -388.291397  41.384 -2141.078278 -2154.375194 -2167.416086 -1988.168768
57551    gdb_57552                 CC(C)(C)COCC#N       3.68492    0.706130    0.687950   4.3988   84.07 -0.2821  0.0100  0.2921  1738.3913  0.190780 -404.360603 -404.349578 -404.348634 -404.397269  39.326 -2058.988806 -2071.623072 -2084.070968 -1912.377603
57552    gdb_57553                 CC(C)(C)OCCC#C       3.77756    0.673910    0.660770   1.2577   88.90 -0.2519  0.0560  0.3079  1828.4163  0.200845 -388.263023 -388.251505 -388.250561 -388.300715  41.780 -2146.360649 -2159.574734 -2172.615626 -1994.015897
57553    gdb_57554                 CC(C)(C)OCCC#N       3.80381    0.670950    0.658790   4.1786   83.88 -0.2667  0.0347  0.3014  1796.8924  0.190613 -404.371471 -404.360327 -404.359383 -404.408870  39.686 -2065.808574 -2078.368166 -2090.816062 -1919.657335
57554    gdb_57555                 CC(C)(CCCC#C)O       3.82795    0.631820    0.615720   1.7642   88.48 -0.2563  0.0545  0.3108  1913.1832  0.201410 -388.269613 -388.258218 -388.257274 -388.306349  42.030 -2150.495933 -2163.787201 -2176.828093 -1997.551282
57555    gdb_57556                 CC(C)(CCCC#N)O       3.85903    0.629450    0.614300   5.0639   83.43 -0.2747  0.0367  0.3113  1879.6813  0.191305 -404.378620 -404.367627 -404.366683 -404.415169  39.853 -2070.294636 -2082.948982 -2095.396878 -1923.610014
57556    gdb_57557                 CC(C)(CNCC#N)O       3.87071    0.680960    0.663230   4.9616   80.70 -0.2424  0.0271  0.2696  1758.4199  0.180076 -420.414827 -420.403994 -420.403050 -420.450979  39.027 -1944.410683 -1956.276250 -1968.131150 -1803.854314
57557    gdb_57558                 CC(C)(COCC#C)O       3.84138    0.719720    0.698740   1.9875   82.05 -0.2587  0.0247  0.2834  1706.9374  0.177685 -424.185279 -424.174254 -424.173310 -424.221754  40.018 -1961.242356 -1972.988070 -1984.842970 -1821.248864
57558    gdb_57559                 CC(C)(COCC#N)O       3.76219    0.706220    0.688310   3.6832   76.75 -0.2759  0.0078  0.2838  1685.5619  0.166817 -440.288353 -440.277412 -440.276468 -440.325144  38.412 -1877.318048 -1888.227292 -1899.489196 -1743.900222
57559    gdb_57560                 CC(C)(C)CCCC=O       3.68312    0.582660    0.579610   2.8769   90.74 -0.2473 -0.0186  0.2287  2050.5483  0.225069 -389.517195 -389.505579 -389.504635 -389.554888  41.873 -2305.513247 -2320.442941 -2334.669825 -2139.798160
57560    gdb_57561                 CC(C)(C)CCNC=O       3.15947    0.713900    0.685050   3.6505   87.36 -0.2487  0.0349  0.2836  1785.6151  0.215341 -405.589383 -405.578122 -405.577178 -405.626920  40.878 -2202.207695 -2216.470975 -2230.104863 -2042.772091
57561    gdb_57562                 CC(C)(C)CCOC=O       3.61693    0.640130    0.632980   4.3339   83.94 -0.2756  0.0105  0.2861  1878.9355  0.202278 -425.461228 -425.450068 -425.449124 -425.498610  39.864 -2134.060218 -2147.498323 -2160.539215 -1981.264914
57562    gdb_57563                 CC(C)(C)COCC=O       3.91138    0.642250    0.633360   2.7599   83.68 -0.2570 -0.0280  0.2291  1874.2749  0.200650 -425.435637 -425.424128 -425.423184 -425.473295  40.417 -2118.001635 -2131.220739 -2144.261631 -1965.379523
57563    gdb_57564                 CC(C)(C)OCCC=O       3.78893    0.627350    0.624420   3.1247   84.12 -0.2507 -0.0232  0.2275  1905.6272  0.200767 -425.438992 -425.427516 -425.426571 -425.476915  40.562 -2120.106927 -2133.346740 -2146.387004 -1967.651106
57564    gdb_57565                 CC(C)(CCCC=O)O       3.89077    0.588150    0.581250   3.3367   83.72 -0.2464 -0.0182  0.2282  1993.1644  0.201433 -425.447340 -425.435971 -425.435027 -425.484731  40.741 -2125.345373 -2138.652328 -2151.693220 -1972.555716
57565    gdb_57566                 CC(C)(CCNC=O)O       3.18962    0.746490    0.711990   3.2267   80.01 -0.2449  0.0361  0.2810  1688.8932  0.191501 -441.520322 -441.509215 -441.508271 -441.557736  39.920 -2022.538063 -2035.120246 -2047.568142 -1876.140213
57566    gdb_57567                 CC(C)(CCOC=O)O       3.82602    0.644880    0.635950   4.0212   76.96 -0.2732  0.0112  0.2843  1824.9108  0.178754 -461.391498 -461.380639 -461.379695 -461.428501  38.666 -1953.970782 -1965.820035 -1977.674935 -1814.052590
57567    gdb_57568                 CC(C)(COCC=O)O       4.13784    0.649250    0.639110   2.0645   76.65 -0.2624 -0.0346  0.2278  1814.7036  0.177215 -461.365595 -461.354407 -461.353463 -461.403054  39.130 -1937.716417 -1949.359219 -1961.214119 -1798.084369
57568    gdb_57569              CC(C)(C1CC1)C2CC2       2.66231    1.127200    1.044680   0.0214   92.07 -0.2637  0.0861  0.3498  1346.5172  0.228156 -352.331559 -352.321522 -352.320578 -352.366311  39.308 -2325.700839 -2341.621997 -2355.848881 -2158.396272
57569    gdb_57570              CC(C)(C1CC1)C1CO1       2.52205    1.268080    1.070340   1.6289   84.86 -0.2587  0.0821  0.3409  1263.8682  0.203881 -388.255906 -388.245988 -388.245043 -388.290792  37.715 -2141.894667 -2156.112766 -2169.153031 -1987.789125
57570    gdb_57571              CC(C)(C1CO1)C1CO1       2.74094    1.199890    1.088530   2.3606   77.82 -0.2630  0.0798  0.3428  1228.9485  0.180194 -424.181040 -424.171412 -424.170468 -424.215478  35.904 -1958.582346 -1971.204689 -1983.059589 -1817.310617
57571    gdb_57572              CC(C)(C1CO1)N1CC1       2.87173    1.157850    1.103660   1.5130   81.95 -0.2299  0.0829  0.3129  1246.0698  0.192078 -404.290701 -404.281007 -404.280063 -404.325257  36.774 -2015.124672 -2028.594152 -2041.042048 -1867.189425
57572    gdb_57573              CC(C1CC1)(C2CC2)O       2.87958    1.120010    1.060820   1.4926   85.28 -0.2620  0.0780  0.3400  1300.4534  0.204057 -388.264142 -388.254041 -388.253097 -388.299228  38.421 -2147.062832 -2161.166096 -2174.206988 -1993.082791
57573    gdb_57574              CC(O)(C1CC1)C1CO1       2.70626    1.306830    1.094090   1.7236   77.96 -0.2641  0.0824  0.3466  1203.5464  0.180899 -424.192410 -424.183066 -424.182122 -424.226379  35.866 -1965.717123 -1978.517679 -1990.372579 -1824.151093
57574    gdb_57575              CC(O)(C1CN1)C1CN1       2.99001    1.130040    1.072080   1.2091   77.89 -0.2424  0.0595  0.3020  1242.3982  0.182226 -420.345376 -420.335824 -420.334880 -420.379647  36.150 -1900.829555 -1913.498962 -1925.353862 -1759.092842
57575    gdb_57576              CC(O)(C1CN1)C1CO1       2.73488    1.319420    1.105450   2.5956   74.19 -0.2407  0.0736  0.3143  1172.0254  0.169969 -440.233726 -440.224577 -440.223633 -440.267545  34.719 -1843.039114 -1855.072854 -1866.334758 -1707.756331
57576    gdb_57577              CC(O)(C1CO1)C1CO1       2.94717    1.196800    1.098460   1.0221   70.84 -0.2592  0.0761  0.3353  1184.5505  0.157024 -460.112588 -460.103490 -460.102546 -460.146446  34.172 -1779.294867 -1790.472057 -1801.140965 -1650.774121
57577    gdb_57578               CC(C)(C=O)C#CC#C       3.18792    0.779870    0.729610   2.0907   92.95 -0.2450 -0.0438  0.2012  1593.4909  0.131204 -384.651637 -384.641316 -384.640372 -384.687242  36.749 -1763.738291 -1772.372188 -1781.855104 -1650.196813
57578    gdb_57579               CC(C)(C=O)C#CC#N       3.22486    0.772580    0.725490   4.0886   85.21 -0.2723 -0.0648  0.2076  1567.1378  0.120998 -400.750938 -400.740974 -400.740029 -400.786472  34.499 -1677.446391 -1685.415128 -1694.304420 -1570.237734
57579    gdb_57580               CC(O)(C=O)C#CC#C       3.07196    0.811110    0.745670   2.7921   85.89 -0.2509 -0.0558  0.1951  1528.9295  0.107123 -420.573632 -420.563447 -420.562503 -420.609160  35.748 -1578.456219 -1585.397723 -1593.694647 -1477.981360
57580    gdb_57581               CC(O)(C=O)C#CC#N       3.04713    0.811940    0.745160   3.8887   77.97 -0.2771 -0.0770  0.2001  1497.8892  0.096899 -436.671435 -436.661655 -436.660710 -436.706819  33.492 -1491.224310 -1497.530776 -1505.234076 -1397.036464
57581    gdb_57582               CC(C)(C=O)C#CC=O       2.98301    0.765500    0.718390   3.1857   82.21 -0.2648 -0.0716  0.1932  1612.3514  0.131109 -421.817092 -421.806526 -421.805582 -421.854246  35.514 -1730.886940 -1739.366469 -1748.849385 -1618.061449
57582    gdb_57583               CC(O)(C=O)C#CC=O       3.01975    0.783380    0.722340   1.5818   75.05 -0.2700 -0.0813  0.1888  1558.0504  0.106889 -457.738712 -457.728250 -457.727306 -457.775747  34.611 -1545.369552 -1552.136609 -1560.433533 -1445.584326
57583    gdb_57584             CC(C)(C=O)C(=O)C#C       2.83199    1.186090    1.036690   4.2884   75.67 -0.2539 -0.0718  0.1821  1195.3907  0.130625 -421.815598 -421.805289 -421.804345 -421.851362  36.137 -1729.949442 -1738.590241 -1748.073157 -1616.251713
57584    gdb_57585             CC(C)(C=O)C(=O)C#N       2.83565    1.186920    1.039390   2.3588   70.30 -0.2727 -0.0997  0.1730  1171.6663  0.119898 -437.914695 -437.904632 -437.903688 -437.950375  34.434 -1643.529530 -1651.435516 -1660.325436 -1536.156465
57585    gdb_57586             CC(O)(C=O)C(=O)C#C       2.91680    1.204350    1.042640   3.8545   69.52 -0.2557 -0.0809  0.1748  1155.0043  0.106412 -457.737793 -457.727534 -457.726590 -457.773896  35.227 -1544.792871 -1551.687312 -1559.984236 -1444.422807
57586    gdb_57587             CC(O)(C=O)C(=O)C#N       2.00585    1.617450    1.185040   2.6336   64.70 -0.2769 -0.1161  0.1608  1057.6602  0.096231 -473.842611 -473.833031 -473.832087 -473.877527  32.918 -1461.962938 -1468.394278 -1476.098206 -1367.225394
57587    gdb_57588             CC(C)(C=O)C(=O)C=O       2.62492    1.242740    1.056160   2.0183   69.31 -0.2520 -0.1088  0.1431  1172.5755  0.130725 -458.989020 -458.978801 -458.977857 -459.024669  35.162 -1702.097455 -1710.794102 -1720.277018 -1588.071539
57588    gdb_57589             CC(O)(C=O)C(=O)C=O       1.95151    1.557660    1.407950   1.0426   62.46 -0.2561 -0.1131  0.1430  1030.9453  0.107203 -494.918024 -494.908244 -494.907300 -494.953183  33.547 -1521.213593 -1528.407984 -1536.704908 -1419.995136
57589    gdb_57590             CC1(CC1)C(C)(C)C=O       2.25261    1.341240    1.198120   2.5314   85.16 -0.2415 -0.0170  0.2245  1212.5359  0.202592 -388.294517 -388.283976 -388.283032 -388.330022  39.614 -2166.123417 -2179.950578 -2192.991470 -2012.406303
57590    gdb_57591             CC(C)(C=O)C1(C)CO1       2.09214    1.581440    1.235980   2.8461   77.67 -0.2487 -0.0214  0.2274  1138.7678  0.178322 -424.222615 -424.212278 -424.211334 -424.257599  38.145 -1984.671032 -1996.848472 -2008.703372 -1843.741924
57591    gdb_57592             CC(C)(C=O)C1(CC1)O       2.23990    1.295340    1.280030   1.5870   78.26 -0.2422 -0.0237  0.2185  1168.6823  0.178629 -424.220571 -424.210247 -424.209303 -424.255921  38.617 -1983.388404 -1995.574001 -2007.428901 -1842.688964
57592    gdb_57593             CC(O)(C=O)C1(C)CC1       2.20687    1.429110    1.242270   2.1341   78.41 -0.2453 -0.0289  0.2164  1150.8473  0.178253 -424.224211 -424.213770 -424.212825 -424.259337  38.800 -1985.672537 -1997.784716 -2009.638988 -1844.832534
57593    gdb_57594             CC(O)(C=O)C1(C)CN1       2.00867    1.690070    1.256940   2.1020   74.90 -0.2391 -0.0429  0.1961  1103.2945  0.167510 -440.267479 -440.257389 -440.256444 -440.301976  37.578 -1864.219425 -1875.662679 -1886.923956 -1729.362093
57594    gdb_57595             CC(O)(C=O)C1(C)CO1       2.14968    1.495460    1.314840   3.8118   71.08 -0.2492 -0.0291  0.2201  1094.6583  0.154290 -460.148641 -460.138487 -460.137543 -460.183351  37.184 -1801.918449 -1812.432990 -1823.101898 -1673.932341
57595    gdb_57596             CC(O)(C=O)C1(O)CC1       2.08478    1.582350    1.324510   1.7102   71.58 -0.2520 -0.0454  0.2066  1079.5251  0.155472 -460.154602 -460.144948 -460.144003 -460.188576  36.741 -1805.659030 -1816.487325 -1827.155606 -1677.211075
57596    gdb_57597               CC(C)(C=O)C1CCC1       2.27623    1.236480    1.111160   2.5324   85.36 -0.2446 -0.0215  0.2231  1278.4336  0.203631 -388.296933 -388.286711 -388.285766 -388.332451  37.807 -2167.639479 -2181.666815 -2194.707080 -2013.930522
57597    gdb_57598               CC(C)(C=O)C1CCO1       2.28648    1.337920    1.192280   2.0912   78.02 -0.2394 -0.0227  0.2167  1188.6461  0.179678 -424.222717 -424.212583 -424.211639 -424.258687  36.176 -1984.735038 -1997.039862 -2008.894762 -1844.424654
57598    gdb_57599               CC(C)(C=O)C1COC1       2.24320    1.373200    1.196460   3.4254   77.74 -0.2482 -0.0252  0.2230  1175.5983  0.179984 -424.213758 -424.203859 -424.202914 -424.248802  35.900 -1979.113185 -1991.565474 -2003.419746 -1838.221727
57599    gdb_57600               CC(O)(C=O)C1CCC1       2.49415    1.214240    1.069560   2.7371   78.64 -0.2487 -0.0263  0.2224  1250.8776  0.179654 -424.226432 -424.216329 -424.215385 -424.261992  36.822 -1987.066234 -1999.390511 -2011.245411 -1846.498571
57600    gdb_57601               CC(O)(C=O)C1CCO1       2.32795    1.440800    1.288250   1.8206   71.35 -0.2403 -0.0337  0.2066  1100.5506  0.156441 -460.146078 -460.136505 -460.135561 -460.180500  34.773 -1800.310143 -1811.189267 -1821.858175 -1672.143313
57601    gdb_57602               CC(O)(C=O)C1COC1       2.43129    1.428520    1.166840   1.7816   70.72 -0.2466 -0.0308  0.2158  1122.9117  0.156721 -460.143894 -460.134485 -460.133540 -460.178290  34.398 -1798.939664 -1809.921699 -1820.589979 -1670.756518
57602    gdb_57603               CC(C)(CC#C)C1CC1       3.29591    0.962480    0.912030   0.6348   91.25 -0.2557  0.0536  0.3093  1414.3771  0.202953 -351.115659 -351.105231 -351.104286 -351.150685  39.973 -2190.564266 -2204.462962 -2217.503227 -2036.802598
57603    gdb_57604               CC(C)(CC#C)C1CO1       3.31043    0.988520    0.932750   1.6806   84.09 -0.2611  0.0502  0.3113  1353.0495  0.179118 -387.040215 -387.030074 -387.029130 -387.074909  38.160 -2006.889244 -2019.190303 -2031.045203 -1866.034181
57604    gdb_57605               CC(C)(CC#C)N1CC1       3.38609    0.997000    0.947060   1.1555   88.33 -0.2295  0.0538  0.2833  1359.1222  0.190814 -367.151317 -367.140978 -367.140033 -367.186491  39.171 -2064.335810 -2077.401175 -2089.848443 -1917.044388
57605    gdb_57606               CC(C)(CC#N)C1CC1       3.29292    0.968660    0.917300   4.0479   85.97 -0.2892  0.0346  0.3238  1381.9239  0.192774 -367.225089 -367.215032 -367.214088 -367.259971  37.833 -2110.628404 -2123.870726 -2136.318622 -1963.153749
57606    gdb_57607               CC(C)(CC#N)C1CN1       3.30311    0.980270    0.927760   3.0856   82.27 -0.2551  0.0294  0.2844  1348.6464  0.181697 -383.264516 -383.254641 -383.253697 -383.299187  36.804 -1986.765030 -1999.232379 -2011.087279 -1845.535344
57607    gdb_57608               CC(C)(CC#N)C1CO1       3.29694    0.997520    0.939790   4.0348   78.84 -0.2804  0.0307  0.3111  1319.6147  0.168907 -403.149042 -403.139271 -403.138327 -403.183602  36.030 -1926.574994 -1938.219051 -1949.480955 -1792.013219
57608    gdb_57609               CC(C)(CC#N)N1CC1       3.40319    1.000050    0.951620   4.0285   83.07 -0.2434  0.0346  0.2780  1328.3469  0.180623 -383.260441 -383.250488 -383.249544 -383.295288  37.057 -1984.207931 -1996.626334 -2008.481234 -1843.088687
57609    gdb_57610               CC(O)(CC#C)C1CC1       3.49055    0.960650    0.918440   1.7266   84.36 -0.2520  0.0483  0.3004  1376.4387  0.179057 -387.042419 -387.032072 -387.031128 -387.077838  38.932 -2008.272273 -2020.444066 -2032.298966 -1867.872155
57610    gdb_57611               CC(O)(CC#C)C1CN1       3.42904    1.026170    0.964310   2.2987   80.70 -0.2399  0.0354  0.2753  1303.6157  0.168481 -403.091094 -403.081186 -403.080241 -403.125532  37.494 -1890.212103 -1901.770191 -1913.031468 -1755.573772
57611    gdb_57612               CC(O)(CC#C)C1CO1       3.54668    1.008380    0.946010   1.8140   77.10 -0.2552  0.0493  0.3045  1302.3996  0.155648 -422.971478 -422.961708 -422.960764 -423.005868  36.657 -1827.422925 -1838.179056 -1848.847964 -1699.492037
57612    gdb_57613               CC(O)(CC#N)C1CC1       3.51816    0.962760    0.922740   5.1252   79.20 -0.2792  0.0307  0.3099  1345.5692  0.168797 -403.151606 -403.141600 -403.140656 -403.187006  36.832 -1928.183927 -1939.680520 -1950.942424 -1794.149260
57613    gdb_57614               CC(O)(CC#N)C1CN1       3.47646    1.024150    0.963170   2.3539   75.52 -0.2521  0.0185  0.2706  1278.2154  0.158109 -419.198391 -419.188800 -419.187856 -419.232733  35.519 -1808.937765 -1819.805593 -1830.474501 -1680.616567
57614    gdb_57615               CC(O)(CC#N)C1CO1       3.55529    1.014400    0.950760   4.9310   72.00 -0.2835  0.0294  0.3129  1271.0584  0.145453 -439.079917 -439.070543 -439.069599 -439.114143  34.473 -1746.865202 -1756.980647 -1767.056559 -1625.208777
57615    gdb_57616                CC(C)(CC#C)CC#C       4.14387    0.834580    0.825020   0.2887   90.28 -0.2605  0.0339  0.2944  1475.6555  0.177819 -349.898610 -349.887799 -349.886855 -349.933858  40.584 -2054.706684 -2066.587940 -2078.442840 -1914.455285
57616    gdb_57617                CC(C)(CC#C)CC#N       4.15055    0.838330    0.829230   3.5674   84.92 -0.2739  0.0172  0.2911  1442.6881  0.167661 -366.007177 -365.996753 -365.995809 -366.042267  38.409 -1974.229283 -1985.464204 -1996.726108 -1840.256111
57617    gdb_57618                CC(C)(CC#N)CC#N       4.15777    0.842000    0.833360   2.9516   79.59 -0.3297  0.0006  0.3303  1410.1788  0.157434 -382.114361 -382.104302 -382.103357 -382.149315  36.308 -1892.884036 -1903.458818 -1914.127098 -1765.202897
57618    gdb_57619                CC(CC#N)(CC#N)N       4.27847    0.851430    0.839310   3.6073   76.45 -0.2693 -0.0012  0.2681  1384.4823  0.146397 -398.159198 -398.149256 -398.148311 -398.194046  35.953 -1772.415486 -1782.174506 -1792.249790 -1651.045205
57619    gdb_57620                CC(CC#C)(CC#C)O       4.35593    0.847240    0.831860   1.5596   83.48 -0.2557  0.0279  0.2836  1434.0526  0.153747 -385.824192 -385.813470 -385.812526 -385.859654  39.596 -1871.675487 -1881.834858 -1892.503766 -1744.673313
57620    gdb_57621                CC(O)(CC#C)CC#N       4.34284    0.862910    0.850090   4.7651   78.08 -0.2773  0.0140  0.2913  1384.6873  0.144007 -401.935954 -401.925812 -401.924868 -401.970885  37.146 -1793.202976 -1802.837122 -1812.913034 -1672.244969
57621    gdb_57622                CC(CC#N)(CC#N)O       4.38996    0.853010    0.838640   4.3897   73.07 -0.3064 -0.0062  0.3002  1371.1067  0.133443 -418.038642 -418.028756 -418.027811 -418.073623  35.245 -1709.036449 -1717.942057 -1727.424345 -1594.487191
57622    gdb_57623               CC(C)(CC1CC1)C#C       2.97964    0.921510    0.880490   0.7243   91.84 -0.2542  0.0621  0.3162  1479.1761  0.203208 -351.114736 -351.104289 -351.103345 -351.149852  39.892 -2189.985075 -2203.871849 -2216.912741 -2036.279883
57623    gdb_57624               CC(C)(CC1CC1)C#N       2.99503    0.922730    0.884190   4.1845   86.39 -0.2867  0.0442  0.3309  1450.6921  0.193011 -367.224294 -367.214186 -367.213241 -367.259259  37.800 -2110.129534 -2123.339854 -2135.787122 -1962.706962
57624    gdb_57625               CC(C)(CC1CN1)C#N       3.06508    0.934300    0.896390   2.7267   82.91 -0.2559  0.0380  0.2939  1410.7258  0.181879 -383.264205 -383.254279 -383.253334 -383.299033  36.772 -1986.569875 -1999.005221 -2010.859493 -1845.438708
57625    gdb_57626               CC(C)(CC1CO1)C#C       3.12559    0.939630    0.899480   1.5217   84.90 -0.2594  0.0562  0.3156  1411.8477  0.179134 -387.038044 -387.027784 -387.026840 -387.073316  38.185 -2005.526922 -2017.753307 -2029.608207 -1865.034559
57626    gdb_57627               CC(C)(CC1CO1)C#N       3.15099    0.943100    0.904560   3.7217   79.47 -0.2807  0.0380  0.3187  1380.9774  0.168973 -403.147060 -403.137155 -403.136210 -403.182201  36.074 -1925.331271 -1936.891242 -1948.152519 -1791.134079
57627    gdb_57628               CC(C)(CN1CC1)C#C       3.02027    0.962070    0.924310   1.1250   89.00 -0.2362  0.0589  0.2950  1413.5295  0.191399 -367.150121 -367.139831 -367.138887 -367.185037  38.833 -2063.585309 -2076.681422 -2089.129318 -1916.131989
57628    gdb_57629               CC(C)(CN1CC1)C#N       3.04307    0.961780    0.927740   4.0112   83.62 -0.2499  0.0407  0.2906  1386.3100  0.181219 -383.259315 -383.249365 -383.248420 -383.294104  36.741 -1983.501356 -1995.921641 -2007.775914 -1842.345716
57629    gdb_57630               CC(C)(C#N)NC1CC1       3.03628    0.973350    0.922260   4.2593   83.40 -0.2274  0.0356  0.2630  1388.7691  0.181008 -383.259115 -383.249048 -383.248104 -383.294301  37.630 -1983.375854 -1995.722721 -2007.577621 -1842.469335
57630    gdb_57631               CC(C)(C#C)OC1CC1       2.94947    1.012110    0.961780   1.3855   85.34 -0.2409  0.0454  0.2863  1369.0978  0.178239 -387.030912 -387.020617 -387.019673 -387.066419  38.755 -2001.051527 -2013.255950 -2025.110850 -1860.706630
57631    gdb_57632               CC(C)(C#N)OC1CC1       2.96574    1.014950    0.966280   4.6585   79.98 -0.2597  0.0265  0.2862  1341.3528  0.167961 -403.138430 -403.128470 -403.127526 -403.173743  36.713 -1919.915869 -1931.441327 -1942.703231 -1785.826608
57632    gdb_57633               CC(N)(CC1CC1)C#N       3.08984    0.921380    0.885890   3.0553   83.28 -0.2658  0.0351  0.3009  1429.4404  0.181899 -383.270577 -383.260541 -383.259597 -383.305516  37.421 -1990.568362 -2002.934682 -2014.789582 -1849.506849
57633    gdb_57634               CC(N)(CC1CN1)C#N       3.32830    0.966550    0.923090   1.6013   79.89 -0.2449  0.0287  0.2737  1348.9181  0.171129 -399.309871 -399.300133 -399.299189 -399.344470  36.184 -1866.621529 -1878.285667 -1889.547571 -1731.724037
57634    gdb_57635               CC(N)(CC1CO1)C#N       3.30190    0.969120    0.926410   4.4991   75.86 -0.2540  0.0322  0.2863  1331.5843  0.158107 -419.189917 -419.180170 -419.179226 -419.224743  35.600 -1803.620253 -1814.390190 -1825.059098 -1675.602770
57635    gdb_57636               CC(N)(CN1CC1)C#N       3.13924    0.966660    0.927550   4.6853   80.18 -0.2532  0.0318  0.2850  1361.3279  0.170085 -399.302699 -399.292804 -399.291859 -399.337572  36.348 -1862.121035 -1873.686653 -1884.947930 -1727.395480
57636    gdb_57637               CC(O)(CC1CC1)C#C       3.13813    0.924900    0.880890   1.0923   84.85 -0.2594  0.0380  0.2974  1438.1254  0.179145 -387.042538 -387.032222 -387.031278 -387.077651  38.852 -2008.346947 -2020.538192 -2032.393092 -1867.754811
57637    gdb_57638               CC(O)(CC1CC1)C#N       3.14718    0.926210    0.883900   3.4956   79.56 -0.2860  0.0193  0.3052  1410.4023  0.168984 -403.149843 -403.139938 -403.138994 -403.184674  36.701 -1927.077629 -1938.637600 -1949.899504 -1792.685909
57638    gdb_57639               CC(O)(CC1CN1)C#C       3.32717    0.975310    0.927930   2.6379   81.40 -0.2374  0.0304  0.2678  1354.2985  0.168351 -403.082150 -403.072104 -403.071159 -403.116992  37.668 -1884.599662 -1896.071154 -1907.332431 -1750.214845
57639    gdb_57640               CC(O)(CC1CN1)C#N       3.34633    0.974370    0.926980   2.1962   76.14 -0.2516  0.0111  0.2627  1329.8137  0.158012 -419.188431 -419.178747 -419.177803 -419.223101  35.608 -1802.687775 -1813.497245 -1824.166153 -1674.572400
57640    gdb_57641               CC(O)(CC1CO1)C#C       3.12954    0.986610    0.932340   2.8720   77.74 -0.2626  0.0428  0.3054  1343.8007  0.155409 -422.964476 -422.954488 -422.953544 -422.999393  36.970 -1823.029107 -1833.648441 -1844.317349 -1695.428917
57641    gdb_57642               CC(O)(CC1CO1)C#N       3.18276    0.990680    0.940390   5.0783   72.53 -0.2931  0.0256  0.3186  1310.8149  0.145170 -439.072231 -439.062614 -439.061670 -439.107267  34.840 -1742.042168 -1752.005128 -1762.081040 -1620.894025
57642    gdb_57643               CC(O)(CN1CC1)C#C       3.25521    0.969720    0.923870   3.0662   82.05 -0.2474  0.0447  0.2921  1367.6557  0.168013 -403.077261 -403.067410 -403.066466 -403.111807  37.223 -1881.531771 -1893.125627 -1904.387531 -1746.961211
57643    gdb_57644               CC(O)(CN1CC1)C#N       3.28461    0.971280    0.924480   5.6913   76.82 -0.2674  0.0251  0.2925  1341.3108  0.157645 -419.184747 -419.175203 -419.174259 -419.219282  35.187 -1800.376032 -1811.273353 -1821.942261 -1672.175943
57644    gdb_57645               CC(C)(CC1CC1)C=O       2.61662    0.986100    0.897960   2.5652   85.97 -0.2454 -0.0173  0.2281  1447.6649  0.203022 -388.294849 -388.284384 -388.283440 -388.330629  38.675 -2166.331750 -2180.206602 -2193.247494 -2012.787201
57645    gdb_57646               CC(C)(CC1CO1)C=O       2.74692    1.007110    0.916420   1.7557   79.17 -0.2496 -0.0206  0.2291  1379.0981  0.179200 -424.218513 -424.208327 -424.207383 -424.254229  36.865 -1982.096991 -1994.369184 -2006.224084 -1841.627218
57646    gdb_57647               CC(C)(CN1CC1)C=O       2.65578    1.033070    0.942600   2.0437   83.15 -0.2353 -0.0184  0.2169  1381.8342  0.191273 -404.329870 -404.319572 -404.318628 -404.365322  37.626 -2039.703572 -2052.794037 -2065.241933 -1892.330573
57647    gdb_57648               CC(C)(C=O)OC1CC1       3.41605    0.930370    0.914360   2.6751   79.34 -0.2493 -0.0252  0.2241  1398.8085  0.178226 -424.214399 -424.204049 -424.203105 -424.250471  37.613 -1979.515419 -1991.684701 -2003.539601 -1839.269040
57648    gdb_57649               CC(O)(CC1CC1)C=O       2.84344    0.950740    0.903760   2.9309   79.05 -0.2478 -0.0239  0.2238  1413.2678  0.179031 -424.221844 -424.211421 -424.210477 -424.258127  37.779 -1984.187223 -1996.310697 -2008.165597 -1844.073248
57649    gdb_57650               CC(O)(CC1CN1)C=O       2.96565    1.002090    0.925800   1.4243   75.45 -0.2500 -0.0297  0.2203  1349.4075  0.168349 -440.264224 -440.254182 -440.253238 -440.299814  36.437 -1862.176883 -1873.650258 -1884.912162 -1728.005419
57650    gdb_57651               CC(O)(CC1CO1)C=O       3.11391    1.030830    0.956110   2.7905   71.86 -0.2489 -0.0250  0.2239  1295.0197  0.155821 -460.148647 -460.138912 -460.137968 -460.183633  35.415 -1801.922214 -1812.699681 -1823.368589 -1674.109298
57651    gdb_57652               CC(O)(CN1CC1)C=O       3.05365    0.967490    0.940820   3.5679   76.57 -0.2477 -0.0247  0.2230  1356.3789  0.167832 -440.259760 -440.249819 -440.248875 -440.295156  36.124 -1859.375683 -1870.912436 -1882.174340 -1725.082482
57652    gdb_57653               CC(C)(CC=O)C1CC1       2.97482    0.967730    0.907330   2.6826   86.16 -0.2448 -0.0228  0.2220  1417.4082  0.202946 -388.290540 -388.280067 -388.279123 -388.326961  38.708 -2163.627814 -2177.497646 -2190.538538 -2010.485498
57653    gdb_57654               CC(C)(CC=O)C1CO1       3.25664    0.959730    0.913220   2.3064   79.02 -0.2496 -0.0278  0.2218  1366.5934  0.179052 -424.214913 -424.204667 -424.203723 -424.250824  36.969 -1979.837958 -1992.072501 -2003.927401 -1839.490550
57654    gdb_57655               CC(C)(CC=O)N1CC1       3.05630    1.002560    0.941600   2.2268   83.18 -0.2345 -0.0249  0.2096  1361.4777  0.190932 -404.325947 -404.315603 -404.314658 -404.362262  37.872 -2037.241854 -2050.303454 -2062.750722 -1890.410396
57655    gdb_57656               CC(C)(C1CC1)NC=O       3.17524    1.040580    0.970080   3.7181   82.86 -0.2443  0.0327  0.2770  1331.4771  0.192931 -404.367599 -404.357575 -404.356631 -404.402229  37.895 -2063.378859 -2076.641262 -2089.089158 -1915.490048
57656    gdb_57657               CC(C)(NC=O)C1CN1       3.23168    1.041660    0.975480   2.6345   79.14 -0.2487  0.0258  0.2744  1302.4090  0.181660 -420.406308 -420.396376 -420.395432 -420.441069  36.959 -1939.064933 -1951.495887 -1963.350787 -1797.635700
57657    gdb_57658               CC(C)(NC=O)C1CO1       2.70849    1.171740    1.070160   3.0035   75.79 -0.2483  0.0269  0.2752  1226.2601  0.169184 -440.293491 -440.283858 -440.282914 -440.327675  35.793 -1880.542189 -1892.272215 -1903.534119 -1745.488447
57658    gdb_57659               CC(C)(OC=N)C1CO1       2.29981    1.229740    1.036120   3.9932   77.47 -0.2589  0.0237  0.2826  1267.9297  0.167917 -440.260143 -440.250158 -440.249214 -440.295153  36.268 -1859.616019 -1871.125161 -1882.387065 -1725.080599
57659    gdb_57660               CC(C)(C1CC1)OC=O       2.98256    0.994490    0.913700   4.3676   79.82 -0.2646  0.0136  0.2782  1380.7400  0.179600 -424.239996 -424.229916 -424.228972 -424.275157  37.117 -1995.577766 -2007.916476 -2019.771376 -1854.759727
57660    gdb_57661               CC(C)(OC=O)C1CN1       2.23720    1.243730    1.042070   3.8482   76.06 -0.2494  0.0007  0.2501  1256.6957  0.168668 -440.283755 -440.273893 -440.272949 -440.318429  35.985 -1874.432761 -1886.019088 -1897.280992 -1739.686499
57661    gdb_57662               CC(C)(OC=O)C1CO1       2.29832    1.226730    1.034450   4.4455   72.63 -0.2694  0.0057  0.2751  1246.1220  0.155654 -460.163097 -460.153286 -460.152342 -460.197856  35.298 -1810.989719 -1821.719495 -1832.388403 -1683.034359
57662    gdb_57663               CC(O)(CC=O)C1CC1       3.23670    0.928730    0.873470   3.5675   79.08 -0.2396 -0.0176  0.2220  1415.3658  0.179056 -424.220464 -424.210126 -424.209182 -424.256447  37.755 -1983.321261 -1995.498073 -2007.352973 -1843.019033
57663    gdb_57664               CC(O)(CC=O)C1CN1       3.46232    0.919800    0.877080   1.6713   75.60 -0.2512 -0.0293  0.2219  1388.2160  0.168025 -440.262043 -440.251994 -440.251050 -440.297352  36.585 -1860.808286 -1872.277268 -1883.539172 -1726.460492
57664    gdb_57665               CC(O)(CC=O)C1CO1       3.49993    0.942540    0.891070   3.1996   72.01 -0.2447 -0.0216  0.2231  1351.0741  0.155700 -460.149588 -460.139849 -460.138904 -460.184617  35.357 -1802.512700 -1813.287657 -1823.955937 -1674.726767
57665    gdb_57666                CC(C)(CC#C)NC=O       3.93337    0.891810    0.866960   3.3706   81.77 -0.2505  0.0259  0.2764  1396.9978  0.167439 -403.148737 -403.138162 -403.137218 -403.184002  38.727 -1926.383604 -1937.523144 -1948.785048 -1792.264223
57666    gdb_57667                CC(C)(CC#C)OC=N       2.16154    1.169110    0.925620   3.7554   83.20 -0.2567  0.0258  0.2824  1359.1816  0.166653 -403.118520 -403.107870 -403.106926 -403.154278  38.701 -1907.422165 -1918.514641 -1929.776545 -1773.612145
57667    gdb_57668                CC(C)(CC#C)OC=O       2.14707    1.174490    0.925280   4.2966   78.27 -0.2675  0.0084  0.2758  1335.2531  0.154436 -423.021658 -423.011197 -423.010253 -423.057135  37.706 -1858.911326 -1869.233849 -1879.902757 -1731.662541
57668    gdb_57669                CC(C)(CC#N)NC=O       3.93982    0.896380    0.871880   4.1697   76.58 -0.2626  0.0129  0.2755  1364.0179  0.157113 -419.255690 -419.245451 -419.244507 -419.290891  36.689 -1844.893403 -1855.354605 -1866.023513 -1717.111235
57669    gdb_57670                CC(C)(CC#N)OC=N       2.19524    1.165270    0.930170   6.1398   78.21 -0.2701  0.0138  0.2838  1331.2917  0.156388 -419.226219 -419.215937 -419.214993 -419.261851  36.610 -1826.400085 -1836.834305 -1847.503213 -1698.888374
57670    gdb_57671                CC(C)(CC#N)OC=O       2.17705    1.171770    0.929260   6.2290   73.33 -0.2822 -0.0039  0.2782  1307.8560  0.144159 -439.128635 -439.118550 -439.117606 -439.163921  35.634 -1777.436185 -1787.105471 -1797.181383 -1656.444920
57671    gdb_57672                CC(C)(CC=O)CC#C       3.94488    0.803310    0.796960   2.3176   85.17 -0.2500 -0.0274  0.2226  1509.1382  0.177797 -387.073631 -387.062776 -387.061832 -387.110182  39.317 -2027.858084 -2039.711102 -2051.566002 -1888.168306
57672    gdb_57673                CC(C)(CC=O)CC#N       3.95289    0.807180    0.800300   2.6945   79.80 -0.2619 -0.0392  0.2227  1475.7115  0.167591 -403.181662 -403.171170 -403.170226 -403.218118  37.208 -1947.044338 -1958.235961 -1969.497865 -1813.672320
57673    gdb_57674                CC(O)(CC=O)CC#C       4.33452    0.804450    0.802160   3.2063   78.12 -0.2452 -0.0220  0.2232  1467.6668  0.154212 -423.005955 -422.995440 -422.994495 -423.041798  38.048 -1849.057552 -1859.346190 -1870.014471 -1722.038436
57674    gdb_57675                CC(O)(CC=O)CC#N       4.32371    0.792930    0.789690   3.0112   73.06 -0.2593 -0.0376  0.2217  1457.9273  0.143620 -439.109336 -439.099093 -439.098149 -439.145053  36.189 -1765.325889 -1774.896029 -1784.971941 -1644.605080
57675    gdb_57676                CC(C)(CC=O)CC=O       3.82507    0.804320    0.790800   1.2771   79.86 -0.2491 -0.0427  0.2064  1502.5098  0.177863 -424.248187 -424.237305 -424.236361 -424.285734  38.071 -2000.717693 -2012.553140 -2024.408040 -1861.396889
57676    gdb_57677                CC(C)(CC=O)NC=O       3.79696    0.837380    0.827210   2.7381   76.67 -0.2526 -0.0357  0.2169  1446.5939  0.167543 -440.323456 -440.312929 -440.311985 -440.359525  37.439 -1899.345496 -1910.514529 -1921.776433 -1765.474609
57677    gdb_57678                CC(C)(OC=N)CC=O       2.37861    1.020130    0.857250   4.3206   78.27 -0.2489 -0.0252  0.2237  1422.8380  0.166631 -440.296527 -440.285851 -440.284907 -440.333116  37.541 -1882.447306 -1893.522840 -1904.784744 -1748.902724
57678    gdb_57679                CC(C)(CC=O)OC=O       2.39041    1.012690    0.853190   3.9807   73.39 -0.2558 -0.0315  0.2243  1402.5410  0.154387 -460.199035 -460.188544 -460.187600 -460.235325  36.568 -1833.541137 -1843.844208 -1854.513116 -1706.546494
57679    gdb_57680                CC(CC=O)(CC=O)O       3.98340    0.755810    0.743340   2.5816   72.99 -0.2459 -0.0398  0.2061  1543.9845  0.153740 -460.178832 -460.168212 -460.167267 -460.215411  37.137 -1820.863573 -1831.085695 -1841.753975 -1694.050279
57680    gdb_57681                CC(C)(CCC#C)C#C       2.95186    0.819060    0.751160   0.7235   91.07 -0.2557  0.0485  0.3041  1601.1353  0.178052 -349.894784 -349.883839 -349.882895 -349.930659  40.642 -2052.305835 -2064.103004 -2075.957904 -1912.447884
57681    gdb_57682                CC(C)(CCC#C)C#N       2.98616    0.818550    0.753490   3.7331   85.56 -0.2710  0.0329  0.3039  1573.1766  0.167907 -366.003409 -365.992806 -365.991861 -366.039201  38.499 -1971.864829 -1982.987426 -1994.248702 -1838.332169
57682    gdb_57683                CC(C)(CCC#N)C#C       2.97330    0.816700    0.750680   4.0749   85.85 -0.2729  0.0307  0.3036  1570.0969  0.167859 -366.003309 -365.992757 -365.991813 -366.038973  38.480 -1971.802078 -1982.956678 -1994.218582 -1838.189097
57683    gdb_57684                CC(C)(CCC#N)C#N       3.01290    0.815100    0.752390   4.6699   80.36 -0.3247  0.0161  0.3408  1543.3386  0.157656 -382.110497 -382.100274 -382.099329 -382.146069  36.408 -1890.459341 -1900.931211 -1911.599492 -1763.166003
57684    gdb_57685                CC(C)(C#N)NCC#C       3.30314    0.953640    0.910040   4.1929   81.31 -0.2480  0.0209  0.2689  1349.9790  0.156522 -382.036666 -382.026322 -382.025378 -382.072540  37.901 -1844.129724 -1854.525666 -1865.194574 -1717.025894
57685    gdb_57686                CC(C)(C#C)NCC#N       2.94648    0.863900    0.786720   4.3641   82.70 -0.2492  0.0175  0.2667  1503.5428  0.156099 -382.035735 -382.025241 -382.024297 -382.071566  37.974 -1843.545513 -1853.847329 -1864.516237 -1716.414700
57686    gdb_57687                CC(C)(C#N)NCC#N       3.31309    0.962870    0.919330   2.0330   76.25 -0.2688  0.0026  0.2714  1315.0349  0.146115 -398.143726 -398.133714 -398.132769 -398.179257  35.940 -1762.706666 -1772.421761 -1782.497045 -1641.764974
57687    gdb_57688                CC(C)(C#C)OCC#C       2.91746    0.903430    0.815960   1.6596   84.55 -0.2541  0.0250  0.2792  1482.3736  0.153364 -385.805260 -385.794455 -385.793511 -385.842113  39.215 -1859.795486 -1869.902774 -1880.571682 -1733.666177
57688    gdb_57689                CC(C)(C#N)OCC#C       2.94647    0.903830    0.819030   4.6339   79.22 -0.2707  0.0088  0.2795  1455.3082  0.143124 -401.912013 -401.901554 -401.900610 -401.948789  37.142 -1778.179783 -1787.615009 -1797.690921 -1658.379530
57689    gdb_57690                CC(C)(C#C)OCC#N       2.92502    0.903650    0.816990   4.9082   79.38 -0.2736  0.0049  0.2785  1451.5801  0.143040 -401.911358 -401.900918 -401.899974 -401.948103  37.124 -1777.768765 -1787.215913 -1797.291825 -1657.949059
57690    gdb_57691                CC(C)(C#N)OCC#N       2.95968    0.902830    0.819500   6.0308   74.04 -0.3025 -0.0115  0.2910  1425.6057  0.132775 -418.016291 -418.006198 -418.005254 -418.052805  35.101 -1695.010996 -1703.786709 -1713.269625 -1581.423709
57691    gdb_57692                CC(N)(CCC#C)C#N       3.10218    0.820730    0.755860   2.6800   82.47 -0.2628  0.0278  0.2906  1546.8747  0.157070 -382.050081 -382.039665 -382.038721 -382.085543  38.005 -1852.547758 -1862.898518 -1873.567426 -1725.185393
57692    gdb_57693                CC(N)(CCC#N)C#N       3.14025    0.817870    0.755660   4.3361   77.32 -0.2851  0.0145  0.2995  1515.3456  0.146872 -398.157847 -398.147830 -398.146886 -398.193095  35.856 -1771.567721 -1781.279678 -1791.355590 -1650.448444
57693    gdb_57694                CC(O)(CCC#C)C#C       3.11023    0.826500    0.755550   1.0619   83.99 -0.2567  0.0312  0.2879  1552.3024  0.154287 -385.822748 -385.812047 -385.811103 -385.858435  39.437 -1870.769364 -1880.941912 -1891.610820 -1743.908379
57694    gdb_57695                CC(O)(CCC#C)C#N       3.14085    0.825780    0.756840   2.7644   78.63 -0.2707  0.0121  0.2828  1525.7902  0.144015 -401.929107 -401.918775 -401.917831 -401.964602  37.332 -1788.906422 -1798.421341 -1808.497253 -1668.302330
57695    gdb_57696                CC(O)(CCC#N)C#C       3.14075    0.824840    0.755960   3.8991   78.87 -0.2804  0.0190  0.2995  1519.9619  0.144120 -401.931535 -401.921238 -401.920294 -401.967014  37.246 -1790.430014 -1799.966896 -1810.042808 -1669.815882
57696    gdb_57697                CC(O)(CCC#N)C#N       3.17737    0.823030    0.756630   3.1000   73.54 -0.3160 -0.0008  0.3152  1494.6074  0.133769 -418.036264 -418.026313 -418.025368 -418.071577  35.221 -1707.544233 -1716.409052 -1725.891341 -1593.203308
57697    gdb_57698                CC(C)(CCC#C)C=O       3.15873    0.777270    0.734960   2.1959   85.69 -0.2494 -0.0233  0.2261  1620.0483  0.178018 -387.074480 -387.063514 -387.062570 -387.111044  39.383 -2028.390840 -2040.174204 -2052.029104 -1888.709219
57698    gdb_57699                CC(C)(CCC#N)C=O       3.20534    0.772220    0.732940   3.4627   80.38 -0.2617 -0.0347  0.2270  1590.5955  0.167798 -403.182397 -403.171802 -403.170858 -403.218811  37.272 -1947.505557 -1958.632547 -1969.894451 -1814.107184
57699    gdb_57700                CC(C)(C=O)NCC#N       3.28373    0.804860    0.761190   3.4725   77.19 -0.2566 -0.0373  0.2193  1529.9646  0.156078 -419.216892 -419.206330 -419.205386 -419.253590  36.806 -1820.547309 -1830.805826 -1841.474734 -1693.704522
57700    gdb_57701                CC(C)(C=O)OCC#C       3.50999    0.817900    0.778950   2.4429   78.46 -0.2556 -0.0295  0.2261  1519.6698  0.153234 -422.989156 -422.978219 -422.977275 -423.028508  38.093 -1838.516029 -1848.539858 -1859.208766 -1713.698841
57701    gdb_57702                CC(C)(C=O)OCC#N       3.36366    0.932310    0.888410   2.8160   72.48 -0.2656 -0.0388  0.2268  1348.0780  0.143265 -439.095131 -439.084827 -439.083883 -439.131524  35.949 -1756.412124 -1765.943985 -1776.019897 -1636.115511
57702    gdb_57703                CC(O)(CCC#C)C=O       2.75303    0.870290    0.769450   1.3516   78.23 -0.2503 -0.0351  0.2153  1522.0419  0.154261 -423.002406 -422.991738 -422.990794 -423.038803  38.165 -1846.830523 -1857.023152 -1867.692060 -1720.159046
57703    gdb_57704                CC(O)(CCC#N)C=O       2.77360    0.869060    0.769850   4.2080   73.21 -0.2644 -0.0469  0.2175  1490.0114  0.144065 -439.110637 -439.100365 -439.099420 -439.146798  36.017 -1766.142278 -1775.694220 -1785.769505 -1645.700083
57704    gdb_57705                CC(C)(CCC=O)C#C       3.01633    0.763820    0.719040   2.5193   86.23 -0.2505 -0.0229  0.2276  1649.2591  0.177964 -387.072662 -387.061722 -387.060778 -387.109267  39.374 -2027.250028 -2039.049707 -2050.904607 -1887.594135
57705    gdb_57706                CC(C)(CCC=O)C#N       3.06012    0.761030    0.719310   3.2839   80.71 -0.2623 -0.0336  0.2287  1623.4451  0.167720 -403.180883 -403.170266 -403.169322 -403.217377  37.318 -1946.555508 -1957.668693 -1968.930597 -1813.207336
57706    gdb_57707                CC(C)(CNC=O)C#C       2.86785    0.965060    0.906130   3.4888   82.47 -0.2531  0.0237  0.2768  1385.4157  0.167982 -403.147533 -403.136945 -403.136001 -403.183359  38.462 -1925.628083 -1936.759465 -1948.021369 -1791.860735
57707    gdb_57708                CC(C)(CNC=O)C#N       2.89416    0.972450    0.917140   5.2515   76.98 -0.2688  0.0098  0.2787  1349.8233  0.157718 -419.255513 -419.245268 -419.244324 -419.291050  36.425 -1844.782334 -1855.239771 -1865.908679 -1717.211009
57708    gdb_57709                CC(C)(COC=N)C#N       3.50665    0.813690    0.775100   1.8912   78.99 -0.2778  0.0067  0.2845  1522.7770  0.156781 -419.223972 -419.213422 -419.212478 -419.261679  36.412 -1824.990072 -1835.256120 -1845.925028 -1698.780442
57709    gdb_57710                CC(C)(COC=O)C#C       3.46185    0.835980    0.807690   3.3684   79.31 -0.2745  0.0033  0.2777  1477.3218  0.155119 -423.019771 -423.009314 -423.008370 -423.055748  37.296 -1857.727217 -1868.052250 -1878.721158 -1730.792186
57710    gdb_57711                CC(C)(COC=O)C#N       3.49026    0.833630    0.806180   0.5492   74.01 -0.2959 -0.0095  0.2864  1453.4943  0.144791 -439.126515 -439.116383 -439.115438 -439.162341  35.285 -1776.105866 -1785.745659 -1795.820944 -1655.453456
57711    gdb_57712                CC(C)(C#N)NCC=O       3.18397    0.876740    0.862800   2.7402   76.37 -0.2513 -0.0353  0.2160  1414.9752  0.156137 -419.215953 -419.205613 -419.204669 -419.251799  36.875 -1819.958078 -1830.355902 -1841.024810 -1692.580653
57712    gdb_57713                CC(C)(C#C)OCC=O       3.13237    0.819930    0.760500   2.9653   78.79 -0.2566 -0.0274  0.2292  1547.6903  0.152927 -422.987247 -422.976323 -422.975379 -423.024567  38.218 -1837.318114 -1847.350100 -1858.019008 -1711.225828
57713    gdb_57714                CC(C)(C#N)OCC=O       3.15815    0.819810    0.762400   3.6481   73.56 -0.2684 -0.0385  0.2299  1520.8720  0.142608 -439.093481 -439.082878 -439.081934 -439.130659  36.221 -1755.376734 -1764.720970 -1774.796882 -1635.572716
57714    gdb_57715                CC(N)(CNC=O)C#N       3.00599    0.927940    0.863540   4.7329   74.31 -0.2610  0.0133  0.2743  1381.5876  0.146986 -435.302686 -435.292654 -435.291710 -435.338349  35.696 -1725.779644 -1735.481561 -1745.557473 -1604.664760
57715    gdb_57716                CC(N)(COC=N)C#N       3.59466    0.819500    0.778150   3.0735   75.49 -0.2682  0.0031  0.2712  1495.6545  0.145824 -435.266292 -435.255909 -435.254965 -435.303221  35.959 -1702.942082 -1712.423743 -1722.499655 -1582.621624
57716    gdb_57717                CC(N)(COC=O)C#N       3.65753    0.874540    0.860820   1.3691   70.73 -0.2830  0.0006  0.2836  1368.1256  0.134043 -455.171582 -455.161740 -455.160796 -455.206587  34.789 -1655.781643 -1664.714234 -1674.197150 -1540.991422
57717    gdb_57718                CC(O)(CCC=O)C#C       3.22421    0.765570    0.718970   2.9223   79.38 -0.2502 -0.0211  0.2292  1604.5849  0.154213 -423.000710 -422.990055 -422.989111 -423.036943  38.143 -1845.766268 -1855.967054 -1866.635962 -1718.991880
57718    gdb_57719                CC(O)(CCC=O)C#N       3.25757    0.763300    0.718670   1.7327   74.04 -0.2630 -0.0335  0.2295  1579.7262  0.143833 -439.106527 -439.096203 -439.095258 -439.142653  36.126 -1763.563216 -1773.082528 -1783.157812 -1643.099059
57719    gdb_57720                CC(O)(CNC=O)C#C       3.07846    0.914820    0.856480   3.4650   75.97 -0.2522  0.0183  0.2705  1398.6436  0.144319 -439.075588 -439.065291 -439.064347 -439.111338  37.083 -1744.148715 -1753.684970 -1763.760882 -1623.448614
57720    gdb_57721                CC(O)(CNC=O)C#N       3.06356    0.931010    0.873240   3.9911   70.61 -0.2667 -0.0004  0.2663  1355.6324  0.133834 -455.180459 -455.170469 -455.169524 -455.216248  35.141 -1661.352040 -1670.191760 -1679.674048 -1547.053786
57721    gdb_57722                CC(O)(COC=N)C#C       3.71598    0.885560    0.872200   3.4875   76.94 -0.2573  0.0244  0.2817  1392.9232  0.143679 -439.042412 -439.032089 -439.031144 -439.077855  37.144 -1723.330477 -1732.850416 -1742.925700 -1602.437730
57722    gdb_57723                CC(O)(COC=N)C#N       3.72823    0.887700    0.874580   1.4762   71.70 -0.2738  0.0057  0.2795  1364.4025  0.133276 -455.147887 -455.137922 -455.136978 -455.183144  35.130 -1640.912817 -1649.768224 -1659.251140 -1526.280728
57723    gdb_57724                CC(O)(COC=O)C#C       3.73024    0.882310    0.866380   4.4963   72.08 -0.2744  0.0113  0.2858  1371.7950  0.131449 -458.946039 -458.935910 -458.934966 -458.981256  36.128 -1675.126490 -1683.879613 -1693.362529 -1560.829491
57724    gdb_57725                CC(O)(COC=O)C#N       3.66860    0.884920    0.866840   1.1876   67.17 -0.2927 -0.0078  0.2848  1346.1086  0.120969 -475.049319 -475.039554 -475.038610 -475.084379  34.092 -1591.331449 -1599.423805 -1608.313725 -1483.313304
57725    gdb_57726                CC(C)(CCC=O)C=O       3.26050    0.724740    0.699970   1.2853   80.78 -0.2515 -0.0347  0.2168  1671.8909  0.177774 -424.252138 -424.241123 -424.240179 -424.289636  38.198 -2003.196981 -2014.948969 -2026.803869 -1863.845430
57726    gdb_57727                CC(C)(CNC=O)C=O       2.60197    1.002030    0.953030   4.2656   76.52 -0.2491 -0.0259  0.2232  1349.0324  0.167851 -440.326841 -440.316237 -440.315293 -440.363266  37.294 -1901.469614 -1912.590329 -1923.852233 -1767.822120
57727    gdb_57728                CC(C)(COC=N)C=O       2.97902    0.865190    0.787700   0.9646   78.56 -0.2597 -0.0300  0.2298  1518.9204  0.167035 -440.296286 -440.285419 -440.284474 -440.333962  37.264 -1882.296077 -1893.251756 -1904.513033 -1749.433596
57728    gdb_57729                CC(C)(COC=O)C=O       2.99265    0.877310    0.811430   2.8499   73.59 -0.2648 -0.0362  0.2286  1460.6451  0.154917 -460.199216 -460.188678 -460.187734 -460.235989  36.187 -1833.654717 -1843.928294 -1854.597202 -1706.963159
57729    gdb_57730                CC(C)(C=O)NCC=O       3.46819    0.830090    0.821420   1.3460   76.26 -0.2446 -0.0340  0.2107  1468.6706  0.166559 -440.289881 -440.279224 -440.278280 -440.326556  37.615 -1878.276882 -1889.364338 -1900.626242 -1744.786264
57730    gdb_57731                CC(C)(C=O)OCC=O       3.75580    0.748240    0.725180   1.2105   72.90 -0.2592 -0.0359  0.2233  1589.2930  0.152758 -460.170347 -460.159289 -460.158344 -460.209685  37.130 -1815.539159 -1825.486432 -1836.154712 -1690.457163
57731    gdb_57732                CC(O)(CCC=O)C=O       2.77991    0.814660    0.740550   2.2522   73.47 -0.2516 -0.0396  0.2120  1563.6400  0.153952 -460.179817 -460.169046 -460.168102 -460.217293  37.042 -1821.481669 -1831.609037 -1842.277945 -1695.231251
57732    gdb_57733                CC(O)(CNC=O)C=O       2.65892    0.977820    0.872090   4.2557   70.20 -0.2544 -0.0451  0.2093  1370.3897  0.144165 -476.253502 -476.243182 -476.242238 -476.290117  35.917 -1719.115499 -1728.636693 -1738.712605 -1598.702169
57733    gdb_57734                CC(O)(COC=N)C=O       3.23343    0.856350    0.790980   1.0599   71.34 -0.2622 -0.0368  0.2254  1477.1570  0.143341 -476.222952 -476.212385 -476.211441 -476.260185  36.057 -1699.945099 -1709.311298 -1719.387210 -1579.919570
57734    gdb_57735                CC(O)(COC=O)C=O       3.15502    0.877950    0.816620   1.3392   66.38 -0.2695 -0.0437  0.2258  1414.8669  0.131094 -496.125326 -496.115040 -496.114095 -496.162029  35.058 -1650.954844 -1659.608820 -1669.091109 -1537.334299
57735    gdb_57736        CC(N)=[NH+][C-](C#N)C#N       2.29720    1.207510    0.879400  11.1767   86.37 -0.1848 -0.0488  0.1360  1289.1062  0.111768 -412.993012 -412.983391 -412.982446 -413.027764  33.984 -1519.870724 -1527.164888 -1535.461185 -1418.188538
57736    gdb_57737        NC(N)=[NH+][C-](C#C)C#N       2.39752    1.219870    0.849190   8.9769   90.02 -0.1519 -0.0111  0.1407  1305.2119  0.111248 -412.942185 -412.932297 -412.931353 -412.977068  35.786 -1487.976324 -1495.102943 -1503.399867 -1386.376341
57737    gdb_57738               NC(N)=NC(C=O)C#N       2.46788    1.094890    0.833680   5.5476   70.06 -0.2498 -0.0417  0.2081  1336.0997  0.110630 -450.147558 -450.137515 -450.136571 -450.183935  34.378 -1480.173877 -1487.202605 -1495.499529 -1379.255369
57738    gdb_57739               CC(=NC(C=O)C=O)N       2.66947    1.092130    0.833910   3.9483   73.38 -0.2360 -0.0413  0.1948  1362.2036  0.132462 -455.167787 -455.157816 -455.156872 -455.203120  34.772 -1653.400246 -1662.251888 -1671.734804 -1538.815848
57739    gdb_57740             C(=O)C(C=O)N=C(N)N       2.69758    1.105070    0.841580   4.3766   69.94 -0.2277 -0.0378  0.1899  1320.5250  0.121990 -471.225617 -471.215957 -471.215013 -471.260526  34.286 -1541.084920 -1549.242537 -1558.132457 -1432.611832
57740    gdb_57741             C(C(=O)C#N)N=C(N)N       2.97121    1.044200    0.913160   5.1498   73.05 -0.2377 -0.0850  0.1527  1273.6028  0.112452 -450.150224 -450.140962 -450.140018 -450.184869  33.088 -1481.846816 -1489.365629 -1497.662553 -1379.841463
57741    gdb_57742                 CC(C)C#CC#CC#C       7.60153    0.464950    0.446730   1.6877  119.23 -0.2306 -0.0444  0.1862  2397.9960  0.133053 -347.495128 -347.484972 -347.484028 -347.530747  36.242 -1802.203338 -1810.941401 -1820.424317 -1688.926668
57742    gdb_57743                 CC(C)C#CC#CC#N       7.58651    0.462450    0.444380   6.5747  109.13 -0.2633 -0.0700  0.1934  2363.8787  0.122922 -363.593990 -363.584247 -363.583303 -363.629457  33.917 -1715.635961 -1723.744005 -1732.633925 -1608.641284
57743    gdb_57744                 CC(O)C#CC#CC#C       8.16155    0.460210    0.443710   1.3091  110.89 -0.2377 -0.0556  0.1821  2346.6752  0.109363 -383.416012 -383.406111 -383.405167 -383.451429  35.048 -1616.224103 -1623.344448 -1631.641372 -1515.935615
57744    gdb_57745                 CC(O)C#CC#CC#N       8.16462    0.457190    0.440870   5.2084  100.75 -0.2707 -0.0810  0.1897  2315.1427  0.099218 -399.513719 -399.504234 -399.503290 -399.548979  32.720 -1528.931954 -1535.424162 -1543.128090 -1434.922320
57745    gdb_57746                 CC(C)C#CC#CC=O       6.67937    0.452510    0.431570   4.8535  104.22 -0.2551 -0.0793  0.1759  2459.3297  0.132743 -384.659076 -384.648601 -384.647657 -384.698690  35.092 -1768.406331 -1776.943591 -1786.426507 -1657.380536
57746    gdb_57747                 CC(O)C#CC#CC=O       6.73753    0.448460    0.433490   3.7151   96.08 -0.2651 -0.0858  0.1793  2396.9522  0.109118 -420.579566 -420.569400 -420.568456 -420.616657  33.910 -1582.179857 -1589.133285 -1597.430209 -1482.685795
57747    gdb_57748               CC(C)C#CC(=O)C#C       3.11949    0.736130    0.619810   3.9403   89.25 -0.2639 -0.0765  0.1875  1786.6293  0.132139 -384.644835 -384.634498 -384.633554 -384.682280  35.798 -1759.469975 -1768.093831 -1777.576747 -1647.083113
57748    gdb_57749               CC(C)C#CC(=O)C#N       3.13386    0.736710    0.622590   5.4966   84.00 -0.2944 -0.1043  0.1901  1755.4037  0.121504 -400.744920 -400.734867 -400.733923 -400.782257  33.999 -1673.670042 -1681.582930 -1690.472850 -1567.592783
57749    gdb_57750               CC(O)C#CC(=O)C#C       3.44262    0.693320    0.618340   3.2827   81.98 -0.2717 -0.0836  0.1881  1760.6253  0.108488 -420.565761 -420.555688 -420.554744 -420.602455  34.591 -1573.517096 -1580.528881 -1588.825805 -1473.773912
57750    gdb_57751               CC(O)C#CC(=O)C#N       3.44954    0.696080    0.615410   4.3647   76.64 -0.2988 -0.1114  0.1874  1733.4374  0.097832 -436.664722 -436.654942 -436.653998 -436.701482  32.782 -1487.011842 -1493.318308 -1501.022236 -1393.687449
57751    gdb_57752               CC(C)C#CC(=O)C=O       2.93814    0.780040    0.632030   2.8582   82.21 -0.2566 -0.1015  0.1551  1738.9540  0.131925 -421.821461 -421.811069 -421.810125 -421.859956  34.890 -1733.628527 -1742.217243 -1751.700159 -1621.644526
57752    gdb_57753               CC(O)C#CC(=O)C=O       3.07315    0.740200    0.635650   1.9672   74.82 -0.2633 -0.1084  0.1549  1704.9855  0.108296 -457.742010 -457.731895 -457.730951 -457.779386  33.695 -1547.439077 -1554.423879 -1562.720803 -1447.867831
57753    gdb_57754               CC(C)C#CC(C)(C)C       2.86345    0.718250    0.674450   0.0634   99.30 -0.2395  0.0631  0.3026  1901.4354  0.225192 -352.353118 -352.341084 -352.340140 -352.393186  43.705 -2339.229305 -2353.897328 -2368.124212 -2175.260576
57754    gdb_57755               CC(C)C#CC(C)(C)O       2.96097    0.716070    0.673630   1.3188   92.11 -0.2415  0.0487  0.2902  1856.5896  0.201380 -388.276460 -388.264672 -388.263728 -388.314756  42.614 -2154.792487 -2167.837145 -2180.878037 -2002.826750
57755    gdb_57756               CC(O)C#CC(C)(C)C       2.93992    0.711670    0.671440   1.7972   91.84 -0.2475  0.0421  0.2896  1851.4122  0.201618 -388.275708 -388.263910 -388.262966 -388.314945  42.513 -2154.320601 -2167.358983 -2180.399875 -2002.945350
57756    gdb_57757               CC(O)C#CC(C)(C)O       3.04639    0.711060    0.669310   1.9717   84.80 -0.2526  0.0376  0.2902  1809.2074  0.177802 -424.199145 -424.187615 -424.186671 -424.236761  41.405 -1969.943396 -1981.372218 -1993.227118 -1830.665891
57757    gdb_57758                CC(C)C#CC(C)C#C       2.82711    0.710890    0.636710   0.6766   94.23 -0.2460  0.0403  0.2863  1880.9196  0.178753 -349.903429 -349.892178 -349.891234 -349.941671  40.066 -2057.730650 -2069.335802 -2081.190702 -1919.358013
57758    gdb_57759                CC(C)C#CC(C)C#N       2.78372    0.717450    0.651410   4.0783   89.09 -0.2646  0.0203  0.2849  1831.5332  0.168513 -366.011346 -366.000462 -365.999518 -366.049089  37.997 -1976.845368 -1987.791635 -1999.053539 -1844.536978
57759    gdb_57760                CC(C)C#CC(N)C#N       2.80953    0.719960    0.654320   2.9565   85.80 -0.2672  0.0065  0.2736  1800.4930  0.157683 -382.051106 -382.040356 -382.039412 -382.088721  37.479 -1853.190954 -1863.332127 -1874.001035 -1727.179617
57760    gdb_57761                CC(C)C#CC(O)C#C       2.84929    0.706210    0.647440   1.9763   87.00 -0.2539  0.0121  0.2659  1823.2193  0.155248 -385.822730 -385.811763 -385.810819 -385.860859  38.699 -1870.758069 -1880.763700 -1891.432608 -1745.429461
57761    gdb_57762                CC(C)C#CC(O)C#N       2.90319    0.709460    0.642680   4.2034   82.09 -0.2764 -0.0094  0.2670  1796.6625  0.144855 -401.928650 -401.918033 -401.917088 -401.966548  36.697 -1788.619651 -1797.955730 -1808.031014 -1669.523463
57762    gdb_57763                CC(O)C#CC(C)C#C       2.81352    0.720680    0.642560   1.2247   86.74 -0.2549  0.0304  0.2852  1810.4203  0.155186 -385.825729 -385.814736 -385.813792 -385.863724  38.845 -1872.639968 -1882.629284 -1893.298192 -1747.227274
57763    gdb_57764                CC(O)C#CC(C)C#N       2.85681    0.723890    0.639030   2.6071   81.66 -0.2728  0.0132  0.2861  1781.9744  0.144906 -401.933047 -401.922413 -401.921468 -401.971523  36.757 -1791.378808 -1800.704219 -1810.779503 -1672.645320
57764    gdb_57765                CC(O)C#CC(N)C#N       2.88692    0.708830    0.650000   3.5757   78.33 -0.2665 -0.0010  0.2655  1757.3890  0.134097 -417.971889 -417.961401 -417.960457 -418.009637  36.225 -1667.148341 -1675.676188 -1685.159104 -1554.335400
57765    gdb_57766                CC(O)C#CC(O)C#C       2.90637    0.702300    0.649030   1.5606   79.66 -0.2616  0.0051  0.2667  1770.4423  0.131718 -421.744662 -421.733992 -421.733048 -421.781813  37.448 -1685.436463 -1693.850731 -1703.333647 -1572.609090
57766    gdb_57767                CC(O)C#CC(O)C#N       2.92798    0.702270    0.654450   3.0141   74.72 -0.2824 -0.0158  0.2666  1737.0750  0.121330 -437.849839 -437.839543 -437.838599 -437.886815  35.419 -1602.831806 -1610.591582 -1619.481502 -1496.271993
57767    gdb_57768                CC(C)C#CC(C)C=O       2.84283    0.675550    0.620610   2.8422   90.20 -0.2420 -0.0255  0.2166  1918.3619  0.178708 -387.085469 -387.074181 -387.073237 -387.124112  38.949 -2035.286536 -2046.867842 -2058.722742 -1896.909506
57768    gdb_57769                CC(C)C#CC(O)C=O       3.52798    0.632080    0.627790   2.7302   82.77 -0.2533 -0.0413  0.2120  1886.6418  0.155433 -423.008970 -422.998246 -422.997302 -423.048330  37.106 -1850.949492 -1861.106980 -1871.775888 -1726.137324
57769    gdb_57770                CC(O)C#CC(C)C=O       3.02148    0.686030    0.590420   1.4587   82.65 -0.2496 -0.0316  0.2180  1877.4408  0.155033 -423.007318 -422.996254 -422.995309 -423.045789  37.779 -1849.912847 -1859.856982 -1870.525263 -1724.542824
57770    gdb_57771                CC(O)C#CC(O)C=O       3.33262    0.652160    0.637260   3.0882   75.26 -0.2623 -0.0484  0.2139  1803.5364  0.131823 -458.930161 -458.919712 -458.918768 -458.967840  35.916 -1665.162902 -1673.715223 -1683.198139 -1552.410830
57771    gdb_57772               CC(C)C#CC1(CC1)C       3.30736    0.706380    0.664520   0.0693   97.45 -0.2246  0.0590  0.2836  1868.1370  0.203476 -351.131869 -351.120991 -351.120046 -351.168889  39.816 -2200.736186 -2214.352504 -2227.392769 -2048.225772
57772    gdb_57773               CC(C)C#CC1(C)CN1       3.35406    0.710730    0.664550   1.7365   93.94 -0.2259  0.0456  0.2715  1837.3909  0.192190 -367.173627 -367.162843 -367.161899 -367.211149  38.923 -2078.335536 -2091.121659 -2103.569555 -1932.517504
57773    gdb_57774               CC(C)C#CC1(C)CO1       3.40533    0.722510    0.651690   1.9358   89.81 -0.2434  0.0347  0.2781  1822.2115  0.179249 -387.054143 -387.043461 -387.042517 -387.091447  38.198 -2015.629189 -2027.590766 -2039.445666 -1876.411925
57774    gdb_57775               CC(C)C#CC1(CC1)O       3.43509    0.719720    0.648600   1.5326   90.24 -0.2276  0.0428  0.2703  1824.1433  0.179688 -387.053893 -387.043292 -387.042348 -387.092146  38.589 -2015.472312 -2027.484717 -2039.339617 -1876.850554
57775    gdb_57776               CC(O)C#CC1(C)CC1       3.39181    0.714970    0.651660   1.9080   90.16 -0.2355  0.0392  0.2747  1815.8285  0.179804 -387.054908 -387.044214 -387.043270 -387.092424  38.649 -2016.109233 -2028.063280 -2039.918180 -1877.025001
57776    gdb_57777               CC(O)C#CC1(C)CN1       3.45450    0.709770    0.657370   1.4211   86.72 -0.2353  0.0257  0.2610  1787.7070  0.168639 -403.096089 -403.085580 -403.084636 -403.132797  37.699 -1893.346510 -1904.527466 -1915.789370 -1760.132625
57777    gdb_57778               CC(O)C#CC1(C)CO1       3.52735    0.707860    0.652660   2.6495   82.50 -0.2534  0.0162  0.2697  1775.0186  0.155600 -422.975884 -422.965434 -422.964490 -423.013091  37.016 -1830.187729 -1840.517155 -1851.186063 -1704.024535
57778    gdb_57779               CC(O)C#CC1(O)CC1       3.55995    0.704120    0.651330   1.5240   83.11 -0.2385  0.0319  0.2703  1776.0555  0.156040 -422.976665 -422.966307 -422.965363 -423.013865  37.412 -1830.677814 -1841.064970 -1851.733878 -1704.510227
57779    gdb_57780                 CC(C)C#CC1CC1C       3.35697    0.705980    0.622900   0.2347   97.78 -0.2243  0.0540  0.2783  1912.9943  0.203792 -351.131966 -351.121079 -351.120135 -351.170078  39.403 -2200.797055 -2214.407725 -2227.448617 -2048.971880
57780    gdb_57781                 CC(C)C#CC1CC1O       3.47656    0.729090    0.643670   1.6788   90.48 -0.2371  0.0425  0.2796  1812.0539  0.179941 -387.054436 -387.043799 -387.042855 -387.092166  38.223 -2015.813049 -2027.802864 -2039.657764 -1876.863104
57781    gdb_57782                 CC(C)C#CC1CN1C       3.24409    0.739730    0.675410   1.4830   93.83 -0.2186  0.0415  0.2601  1790.7440  0.192008 -367.162431 -367.151720 -367.150776 -367.199833  38.394 -2071.309945 -2084.141877 -2096.589773 -1925.416613
57782    gdb_57783                 CC(C)C#CC1NC1C       3.45282    0.696680    0.616880   1.2958   94.28 -0.2311  0.0434  0.2745  1906.6899  0.192390 -367.171758 -367.161003 -367.160059 -367.209458  38.543 -2077.162722 -2089.967043 -2102.414939 -1931.456387
57783    gdb_57784                 CC(C)C#CC1OC1C       3.18128    0.721370    0.670330   2.0170   89.79 -0.2428  0.0304  0.2732  1802.0335  0.179519 -387.055190 -387.044505 -387.043561 -387.093901  37.820 -2016.286191 -2028.245885 -2040.100785 -1877.951832
57784    gdb_57785                 CC(O)C#CC1CC1C       3.42475    0.714970    0.627380   1.8480   90.45 -0.2352  0.0374  0.2726  1842.5508  0.180164 -387.055040 -387.044377 -387.043433 -387.092402  38.238 -2016.192065 -2028.165564 -2040.020464 -1877.011196
57785    gdb_57786                 CC(O)C#CC1CC1O       3.57016    0.737150    0.646480   2.4735   83.16 -0.2440  0.0262  0.2702  1747.0897  0.156306 -422.977063 -422.966666 -422.965722 -423.014195  37.029 -1830.927562 -1841.290246 -1851.959154 -1704.717305
57786    gdb_57787                 CC(O)C#CC1CN1C       3.66454    0.708580    0.629150   1.1592   87.31 -0.2267  0.0243  0.2510  1812.4067  0.168399 -403.084900 -403.074430 -403.073486 -403.122006  37.202 -1886.325312 -1897.530740 -1908.792644 -1753.361175
57787    gdb_57788                 CC(O)C#CC1NC1C       3.51302    0.706150    0.621210   2.8477   86.86 -0.2411  0.0271  0.2682  1835.4657  0.168763 -403.094146 -403.083628 -403.082684 -403.131359  37.361 -1892.127260 -1903.302568 -1914.564472 -1759.230267
57788    gdb_57789                 CC(O)C#CC1OC1C       3.56186    0.706690    0.623790   2.3830   82.80 -0.2529  0.0132  0.2660  1808.5785  0.155897 -422.977045 -422.966619 -422.965675 -423.014385  36.622 -1830.916267 -1841.260753 -1851.929661 -1704.836531
57789    gdb_57790                 CC(C)C#CC1CCC1       4.27779    0.615130    0.589480   0.1249   97.44 -0.2362  0.0537  0.2899  2036.7182  0.204926 -351.130564 -351.120158 -351.119214 -351.168054  37.755 -2199.917287 -2213.829789 -2226.870681 -2047.701802
57790    gdb_57791                 CC(C)C#CC1CCO1       4.32420    0.647100    0.594100   1.7963   89.99 -0.2415  0.0293  0.2708  1950.2434  0.180951 -387.048499 -387.038204 -387.037260 -387.086164  36.044 -2012.087528 -2024.291951 -2036.146851 -1873.096795
57791    gdb_57792                 CC(C)C#CC1COC1       4.33336    0.619630    0.591370   1.9154   89.15 -0.2458  0.0432  0.2891  1966.3842  0.181099 -387.047524 -387.037270 -387.036325 -387.085274  35.966 -2011.475707 -2023.705857 -2035.560130 -1872.538312
57792    gdb_57793                 CC(O)C#CC1CCC1       4.56677    0.615750    0.566230   1.8746   90.23 -0.2447  0.0362  0.2809  2005.1460  0.181372 -387.053089 -387.042915 -387.041971 -387.090908  36.552 -2014.967795 -2027.248146 -2039.103046 -1876.073697
57793    gdb_57794                 CC(O)C#CC1CCO1       4.06908    0.657930    0.624700   1.1136   82.28 -0.2498  0.0204  0.2702  1845.2286  0.157368 -422.970915 -422.960894 -422.959950 -423.008538  34.817 -1827.069637 -1837.668264 -1848.337172 -1701.167486
57794    gdb_57795                 CC(O)C#CC1COC1       4.47971    0.612880    0.588710   1.0008   81.73 -0.2529  0.0270  0.2798  1911.8737  0.157594 -422.969535 -422.959577 -422.958633 -423.006274  34.739 -1826.203675 -1836.841835 -1847.510743 -1699.746806
57795    gdb_57796                CC(C)C#CCC(=O)C       3.77805    0.596080    0.583530   2.9414   89.14 -0.2353 -0.0125  0.2228  2019.0438  0.178436 -387.096702 -387.085384 -387.084440 -387.135318  39.132 -2042.335345 -2053.897825 -2065.752725 -1903.941372
57796    gdb_57797                CC(C)C#CCC(=O)N       3.88900    0.626370    0.591850   3.2330   85.35 -0.2388  0.0297  0.2685  1957.8940  0.167943 -403.165615 -403.154290 -403.153345 -403.205420  38.911 -1936.974701 -1947.643609 -1958.904885 -1805.704211
57797    gdb_57798        CC([NH3+])C#CCC([O-])=O       4.18147    0.665630    0.589690   5.7403   78.29 -0.2576  0.0152  0.2728  1843.9335  0.145829 -439.089471 -439.079182 -439.078238 -439.126735  35.926 -1752.860423 -1762.401697 -1772.477609 -1633.110370
57798    gdb_57799                CC(O)C#CCC(C)=O       3.95929    0.623440    0.597000   3.3997   81.87 -0.2476 -0.0181  0.2295  1940.2469  0.154554 -423.018445 -423.007218 -423.006274 -423.057962  37.999 -1856.895140 -1866.736991 -1877.405899 -1732.181491
57799    gdb_57800                CC(O)C#CCC(N)=O       4.25031    0.642130    0.572440   2.9513   78.32 -0.2422  0.0245  0.2667  1886.2033  0.145057 -439.093450 -439.082753 -439.081809 -439.131403  37.222 -1755.357281 -1764.642532 -1774.718444 -1636.039582
57800    gdb_57801                 CC(C)C#CCC1CC1       4.14549    0.593370    0.542640   0.1280   96.04 -0.2391  0.0596  0.2987  2138.5726  0.204094 -351.126238 -351.115455 -351.114511 -351.164200  38.802 -2197.202683 -2210.878614 -2223.919506 -2045.283382
57801    gdb_57802                 CC(C)C#CCC1CN1       4.42894    0.569390    0.550510   1.5181   92.75 -0.2414  0.0517  0.2931  2130.2704  0.192938 -367.165900 -367.155279 -367.154335 -367.204102  37.766 -2073.486774 -2086.375181 -2098.823077 -1928.095449
57802    gdb_57803                 CC(C)C#CCC1CO1       4.57100    0.559860    0.545370   1.6346   89.36 -0.2435  0.0532  0.2968  2129.5354  0.180025 -387.047952 -387.037395 -387.036451 -387.086639  37.064 -2011.744281 -2023.784296 -2035.639196 -1873.394862
57803    gdb_57804                 CC(C)C#CCN1CC1       3.04294    0.745400    0.731410   1.6476   91.36 -0.2328  0.0433  0.2761  1730.3501  0.192606 -367.158399 -367.147920 -367.146976 -367.195266  37.673 -2068.779829 -2081.757342 -2094.205238 -1922.550779
57804    gdb_57805                 CC(O)C#CCC1CC1       4.26568    0.590190    0.543400   1.7487   88.72 -0.2475  0.0423  0.2899  2084.4953  0.180470 -387.048875 -387.038319 -387.037375 -387.087062  37.615 -2012.323472 -2024.364114 -2036.219014 -1873.660298
57805    gdb_57806                 CC(O)C#CCC1CN1       3.87263    0.611530    0.582590   2.0800   84.95 -0.2485  0.0349  0.2833  1975.1790  0.169408 -403.088425 -403.078089 -403.077145 -403.125913  36.532 -1888.537281 -1899.826796 -1911.088700 -1755.812853
57806    gdb_57807                 CC(O)C#CCC1CO1       4.74960    0.561130    0.536590   2.4092   81.90 -0.2520  0.0356  0.2876  2073.6723  0.156446 -422.970295 -422.959994 -422.959050 -423.008348  35.856 -1826.680582 -1837.103506 -1847.772414 -1701.048260
57807    gdb_57808                 CC(O)C#CCN1CC1       3.63558    0.702080    0.651670   1.1250   84.60 -0.2372  0.0341  0.2713  1786.1738  0.168885 -403.080822 -403.070537 -403.069593 -403.117996  36.498 -1883.766330 -1895.087848 -1906.349752 -1750.844864
57808    gdb_57809                  CC(C)C#CCCC#C       5.93130    0.486830    0.463210   0.7787   96.07 -0.2457  0.0449  0.2906  2382.6313  0.179127 -349.907520 -349.896302 -349.895358 -349.946227  39.418 -2060.297790 -2071.923649 -2083.778549 -1922.216944
57809    gdb_57810                  CC(C)C#CCCC#N       5.93530    0.484990    0.461720   4.3475   90.59 -0.2594  0.0262  0.2857  2345.5579  0.168899 -366.015624 -366.004777 -366.003833 -366.054221  37.318 -1979.529851 -1990.499336 -2001.761240 -1847.757354
57810    gdb_57811                  CC(O)C#CCCC#C       6.32269    0.480480    0.459840   1.3599   88.62 -0.2531  0.0327  0.2859  2337.2748  0.155507 -385.829898 -385.818920 -385.817976 -385.868438  38.219 -1875.256053 -1885.254782 -1895.923690 -1750.185352
57811    gdb_57812                  CC(O)C#CCCC#N       6.31628    0.479040    0.458290   3.3177   83.14 -0.2679  0.0184  0.2863  2299.6876  0.145294 -401.937520 -401.926936 -401.925992 -401.975635  36.105 -1794.185655 -1803.542442 -1813.618354 -1675.225637
57812    gdb_57813                  CC(C)C#CCCC=O       5.56612    0.458490    0.443320   2.7861   90.65 -0.2445 -0.0257  0.2189  2476.5850  0.178912 -387.084249 -387.072997 -387.072053 -387.123794  38.266 -2034.520975 -2046.124871 -2057.979771 -1896.709958
57813    gdb_57814                  CC(C)C#CCNC=O       4.72159    0.522850    0.498700   3.9687   87.44 -0.2454  0.0256  0.2710  2233.9073  0.168843 -403.154572 -403.143618 -403.142674 -403.193855  37.371 -1930.045119 -1940.946833 -1952.208737 -1798.447069
57814    gdb_57815                  CC(C)C#CCOC=N       3.17715    0.655820    0.570910   3.8386   86.96 -0.2588  0.0198  0.2786  1972.4416  0.168313 -403.120758 -403.109843 -403.108899 -403.160599  37.195 -1908.826530 -1919.752716 -1931.014620 -1777.578630
57815    gdb_57816                  CC(C)C#CCOC=O       3.66202    0.579640    0.547060   4.3664   82.91 -0.2650  0.0023  0.2673  2061.5653  0.156060 -423.024029 -423.013307 -423.012363 -423.062702  36.211 -1860.399150 -1870.557893 -1881.226801 -1735.155884
57816    gdb_57817                  CC(O)C#CCCC=O       5.90904    0.452400    0.439930   2.1941   83.26 -0.2510 -0.0297  0.2213  2426.7740  0.155269 -423.006416 -422.995397 -422.994453 -423.046004  37.072 -1849.346834 -1859.319207 -1869.988115 -1724.677739
57817    gdb_57818                  CC(O)C#CCNC=O       4.97279    0.518620    0.494090   2.5389   80.07 -0.2521  0.0197  0.2718  2181.2659  0.145266 -439.076682 -439.066012 -439.065068 -439.115459  36.130 -1744.835210 -1754.137404 -1764.213316 -1626.034579
57818    gdb_57819                  CC(O)C#CCOC=N       3.16024    0.650850    0.573040   2.5938   79.46 -0.2671  0.0106  0.2776  1912.2502  0.144707 -439.042640 -439.032010 -439.031066 -439.081045  35.977 -1723.473549 -1732.800843 -1742.876755 -1604.439484
57819    gdb_57820                  CC(O)C#CCOC=O       3.79220    0.580220    0.534140   4.7461   75.57 -0.2742 -0.0041  0.2701  2021.1941  0.132466 -458.945212 -458.934772 -458.933828 -458.983350  34.983 -1674.607540 -1683.165508 -1692.648424 -1562.143495
57820    gdb_57821               CC(C)C(=O)C#CC#C       3.96534    0.716470    0.638620   2.9287   94.32 -0.2600 -0.0773  0.1827  1735.2995  0.131877 -384.658367 -384.648088 -384.647144 -384.694519  36.137 -1767.961427 -1776.621679 -1786.104595 -1654.763196
57821    gdb_57822               CC(C)C(=O)C#CC#N       3.97847    0.711620    0.634500   3.9382   85.77 -0.2854 -0.1031  0.1824  1709.4289  0.121647 -400.754424 -400.744524 -400.743580 -400.790397  33.930 -1679.633888 -1687.642785 -1696.532705 -1572.700706
57822    gdb_57823               CC(O)C(=O)C#CC#C       4.10874    0.724050    0.637050   3.6691   88.19 -0.2707 -0.0917  0.1790  1670.4681  0.108560 -420.585985 -420.576249 -420.575304 -420.621321  34.438 -1586.207838 -1593.431094 -1601.727390 -1485.612497
57823    gdb_57824               CC(O)C(=O)C#CC#N       4.11769    0.718490    0.632690   1.7515   79.74 -0.2893 -0.1177  0.1716  1645.7556  0.098166 -436.680334 -436.670909 -436.669965 -436.715594  32.380 -1496.808513 -1503.337744 -1511.041672 -1402.542856
57824    gdb_57825               CN(C)C(=O)C#CC#C       4.22182    0.752330    0.643720   3.6553   93.81 -0.2479 -0.0559  0.1920  1675.2022  0.121276 -400.718110 -400.707979 -400.707034 -400.753731  34.967 -1656.846526 -1664.710468 -1673.599761 -1549.692461
57825    gdb_57826               CN(C)C(=O)C#CC#N       4.22721    0.747950    0.640640   5.6156   85.66 -0.2670 -0.0816  0.1854  1647.6240  0.111118 -416.815322 -416.805575 -416.804630 -416.850794  32.738 -1569.243759 -1576.459485 -1584.755782 -1468.373570
57826    gdb_57827               CC(C)C(=O)C#CC=O       3.65890    0.691230    0.628210   3.1602   82.21 -0.2739 -0.0818  0.1921  1770.0433  0.131774 -421.822208 -421.811731 -421.810787 -421.859445  34.976 -1734.097276 -1742.632654 -1752.115570 -1621.323869
57827    gdb_57828               CC(O)C(=O)C#CC=O       3.79270    0.708670    0.626690   1.8837   75.68 -0.2819 -0.0931  0.1888  1692.7409  0.108357 -457.748879 -457.738897 -457.737953 -457.785479  33.365 -1551.749436 -1558.817697 -1567.114621 -1451.691243
57828    gdb_57829               CN(C)C(=O)C#CC=O       3.87320    0.732200    0.634630   4.3305   82.11 -0.2585 -0.0766  0.1819  1699.8794  0.121139 -437.882655 -437.872285 -437.871341 -437.919625  33.808 -1623.424141 -1631.137482 -1640.027402 -1516.860563
57829    gdb_57830             CC(C)C(=O)C(=O)C#C       3.10897    1.053980    0.884110   0.4313   76.71 -0.2498 -0.1019  0.1479  1342.5669  0.131410 -421.820062 -421.809781 -421.808836 -421.856230  35.723 -1732.750642 -1741.409011 -1750.891300 -1619.306427
57830    gdb_57831             CC(C)C(=O)C(=O)C#N       3.12444    1.050640    0.881010   4.1223   71.19 -0.2776 -0.1313  0.1463  1321.8961  0.120728 -437.917798 -437.907795 -437.906851 -437.953780  34.005 -1645.476690 -1653.420327 -1662.310247 -1538.293133
57831    gdb_57832             CC(O)C(=O)C(=O)C#C       3.16486    1.078640    0.879070   2.2399   70.28 -0.2689 -0.1154  0.1535  1286.0750  0.108033 -457.745579 -457.735788 -457.734844 -457.781052  34.134 -1549.678656 -1556.866772 -1565.163696 -1448.913261
57832    gdb_57833             CC(O)C(=O)C(=O)C#N       3.18726    1.073730    0.874510   2.2697   64.97 -0.2931 -0.1451  0.1480  1266.7316  0.097175 -473.841701 -473.832112 -473.831168 -473.877140  32.548 -1461.391905 -1467.817597 -1475.521525 -1366.982548
57833    gdb_57834             CN(C)C(=N)C(=O)C#C       2.28575    1.385090    0.990130   3.9459   79.17 -0.2321 -0.0849  0.1472  1220.6203  0.133291 -417.973132 -417.963143 -417.962199 -418.008435  35.085 -1667.928335 -1676.769309 -1686.252225 -1553.581135
57834    gdb_57835             CN(C)C(=N)C(=O)C#N       2.28799    1.407130    0.995990   2.8545   74.14 -0.2497 -0.1137  0.1360  1192.4361  0.122485 -434.072128 -434.062369 -434.061425 -434.107377  33.433 -1581.445044 -1589.541165 -1598.431085 -1473.441333
57835    gdb_57836             CN(C)C(=O)C(=O)C#C       3.00758    1.144100    0.914830   2.6602   76.17 -0.2472 -0.0808  0.1664  1279.3915  0.120738 -437.877809 -437.867588 -437.866644 -437.914058  34.512 -1620.383233 -1628.190072 -1637.079992 -1513.367220
57836    gdb_57837             CN(C)C(=O)C(=O)C#N       3.08855    1.143430    0.898240   5.7821   70.87 -0.2721 -0.1110  0.1611  1262.9872  0.110124 -453.976578 -453.966631 -453.965686 -454.012830  32.767 -1533.757498 -1540.847094 -1549.143391 -1433.120742
57837    gdb_57838             CC(C)C(=O)C(=O)C=O       2.52042    1.097990    1.036850   2.0619   69.97 -0.2449 -0.1110  0.1339  1269.5314  0.130906 -458.990577 -458.980130 -458.979186 -459.027447  34.977 -1703.074486 -1711.628061 -1721.110977 -1589.814759
57838    gdb_57839             CC(O)C(=O)C(=O)C=O       2.53272    1.124370    1.037070   1.6701   63.29 -0.2602 -0.1248  0.1354  1212.3257  0.107493 -494.915745 -494.905791 -494.904847 -494.951995  33.397 -1519.783500 -1526.868704 -1535.165628 -1419.249655
57839    gdb_57840             CN(C)C(=N)C(=O)C=O       2.22774    1.344340    1.133810   2.1291   74.19 -0.2297 -0.1063  0.1234  1168.7370  0.132490 -455.146989 -455.136615 -455.135671 -455.183413  34.673 -1640.349314 -1648.948070 -1658.430986 -1526.449528
57840    gdb_57841             CN(C)C(=O)C(=O)C=O       2.48440    1.203410    1.051000   3.5131   69.45 -0.2461 -0.0989  0.1472  1214.6884  0.120499 -475.051696 -475.041422 -475.040478 -475.088104  33.712 -1592.823037 -1600.595991 -1609.485911 -1485.650775
57841    gdb_57842             CC(C)C(=O)C(C)(C)C       2.29026    1.098120    1.094950   2.4208   88.68 -0.2335 -0.0096  0.2239  1383.2300  0.224884 -389.529379 -389.517581 -389.516636 -389.566196  43.279 -2313.158816 -2327.974304 -2342.200560 -2146.894032
57842    gdb_57843             CC(C)C(=O)C(C)(C)O       2.35053    1.187230    1.056930   2.5041   82.10 -0.2364 -0.0120  0.2245  1330.2538  0.201135 -425.459489 -425.447952 -425.447008 -425.496287  42.173 -2132.968979 -2146.170514 -2159.211406 -1979.807210
57843    gdb_57844             CC(O)C(=O)C(C)(C)C       2.34603    1.158500    1.043240   2.7763   81.79 -0.2493 -0.0245  0.2248  1334.0376  0.201871 -425.455724 -425.444546 -425.443602 -425.491732  41.482 -2130.606408 -2144.033218 -2157.074110 -1976.948907
57844    gdb_57845             CC(O)C(=O)C(C)(C)O       2.40184    1.218280    1.051550   3.7938   75.17 -0.2566 -0.0275  0.2291  1272.3222  0.177874 -461.387758 -461.376754 -461.375810 -461.423481  40.531 -1951.623899 -1963.382162 -1975.237062 -1810.902495
57845    gdb_57846             CC(C)(C)C(=O)N(C)C       2.33350    1.267550    1.023820   3.2290   87.43 -0.2328  0.0339  0.2667  1336.4225  0.214292 -405.580046 -405.568324 -405.567380 -405.617252  41.980 -2196.348643 -2210.322641 -2223.956529 -2036.705334
57846    gdb_57847             CC(C)(C(=O)N(C)C)O       2.38428    1.273660    1.033320   4.4750   80.69 -0.2328  0.0343  0.2671  1289.2198  0.190083 -441.501792 -441.490160 -441.489216 -441.540702  41.031 -2010.910321 -2023.163062 -2035.610958 -1865.451225
57847    gdb_57848              CC(C#C)C(=O)N(C)C       2.22855    1.292380    0.964180   3.1697   83.25 -0.2387  0.0210  0.2597  1313.4203  0.167667 -403.143971 -403.133016 -403.132072 -403.180372  38.441 -1923.392896 -1934.293982 -1945.555886 -1789.986365
57848    gdb_57849              CC(C#N)C(=O)N(C)C       2.22315    1.347890    0.964460   3.7319   77.90 -0.2539  0.0035  0.2574  1277.8074  0.157317 -419.251677 -419.241037 -419.240093 -419.288072  36.407 -1842.375209 -1852.584781 -1863.253689 -1715.342287
57849    gdb_57850              CC(C)C(=O)C(C)C#C       2.16955    1.167670    0.961480   2.1299   84.78 -0.2398 -0.0192  0.2206  1375.9433  0.178212 -387.086362 -387.075235 -387.074291 -387.123565  39.664 -2035.846901 -2047.529237 -2059.384137 -1896.566259
57850    gdb_57851              CC(C)C(=O)C(C)C#N       2.32186    1.191400    0.930640   4.2304   79.79 -0.2630 -0.0399  0.2232  1348.8127  0.167976 -403.191459 -403.180751 -403.179807 -403.227912  37.573 -1953.192044 -1964.248125 -1975.510029 -1819.818143
57851    gdb_57852              CC(C)C(=O)C(O)C#C       2.20405    1.189010    0.968440   2.9434   77.49 -0.2583 -0.0349  0.2234  1320.6191  0.155004 -423.010450 -422.999852 -422.998908 -423.047483  37.794 -1851.878205 -1862.114760 -1872.783668 -1725.605824
57852    gdb_57853              CC(C)C(=O)C(O)C#N       2.22610    1.172250    0.975800   4.0366   72.65 -0.2871 -0.0550  0.2321  1300.1954  0.144540 -439.115572 -439.105297 -439.104353 -439.152420  35.829 -1769.239035 -1778.789095 -1788.865007 -1649.227939
57853    gdb_57854              CC(O)C(=O)C(C)C#C       2.16598    1.265860    1.003910   2.7225   77.35 -0.2590 -0.0347  0.2244  1268.0590  0.155183 -423.012501 -423.002071 -423.001127 -423.048017  37.881 -1853.165226 -1863.507202 -1874.176110 -1725.940914
57854    gdb_57855              CC(O)C(=O)C(C)C#N       2.33117    1.216900    0.938540   3.4762   72.87 -0.2808 -0.0552  0.2256  1289.0955  0.144580 -439.118356 -439.108110 -439.107166 -439.154229  35.981 -1770.986020 -1780.554277 -1790.630189 -1650.363103
57855    gdb_57856              CC(O)C(=O)C(O)C#C       2.29495    1.263610    0.941380   1.6919   70.57 -0.2697 -0.0485  0.2212  1256.5699  0.131616 -458.934081 -458.923989 -458.923045 -458.969413  36.354 -1667.622738 -1676.399079 -1685.881995 -1553.397902
57856    gdb_57857              CC(O)C(=O)C(O)C#N       2.29161    1.289500    0.925040   2.2594   65.56 -0.2873 -0.0673  0.2200  1238.0291  0.121025 -475.037986 -475.028155 -475.027211 -475.073377  34.515 -1584.219889 -1592.270830 -1601.160750 -1476.409450
57857    gdb_57858              CN(C)C(=N)C(O)C#N       2.95189    1.114550    0.889910   4.1810   75.53 -0.2327 -0.0157  0.2170  1314.1946  0.146021 -435.262098 -435.251673 -435.250729 -435.298147  35.979 -1700.310309 -1709.765615 -1719.841527 -1579.437643
57858    gdb_57859              CN(C)C(=O)C(N)C#C       2.23893    1.298010    0.974280   3.3713   79.53 -0.2404  0.0172  0.2576  1283.1309  0.156844 -419.186112 -419.175188 -419.174244 -419.222564  37.962 -1801.232582 -1811.263940 -1821.932848 -1674.235428
57859    gdb_57860              CN(C)C(=O)C(N)C#N       2.23540    1.339620    0.978360   4.7519   74.30 -0.2596 -0.0008  0.2588  1249.7549  0.146386 -435.292975 -435.282321 -435.281376 -435.329692  35.998 -1719.685904 -1728.997511 -1739.072795 -1599.232414
57860    gdb_57861              CN(C)C(=O)C(O)C#C       2.25517    1.324150    0.971570   4.3955   75.76 -0.2549  0.0088  0.2637  1258.1258  0.144634 -439.069705 -439.059370 -439.058426 -439.105394  36.445 -1740.457080 -1749.969489 -1760.045401 -1619.718701
57861    gdb_57862              CN(C)C(=O)C(O)C#N       2.25396    1.367010    0.977840   5.0862   70.60 -0.2712 -0.0100  0.2613  1223.1887  0.134172 -455.175934 -455.165934 -455.164990 -455.211455  34.444 -1658.512562 -1667.346006 -1676.828922 -1544.046135
57862    gdb_57863              CC(C)C(=N)N(C)C=O       2.55388    1.121790    0.879120   0.8968   82.65 -0.2579 -0.0185  0.2394  1393.3294  0.181486 -420.443189 -420.432839 -420.431895 -420.478888  37.438 -1962.208093 -1974.376747 -1986.231647 -1821.367463
57863    gdb_57864              CC(C)C(=O)C(C)C=O       2.23601    1.182480    0.906640   2.1200   80.16 -0.2460 -0.0468  0.1992  1382.1840  0.178330 -424.265133 -424.254080 -424.253136 -424.302085  38.476 -2011.351460 -2023.079603 -2034.934503 -1871.657289
57864    gdb_57865              CC(C)C(=O)C(O)C=O       2.54858    1.025100    0.933620   4.4473   73.94 -0.2548 -0.0551  0.1997  1366.4023  0.154867 -460.187696 -460.177225 -460.176281 -460.224122  36.665 -1826.425813 -1836.741433 -1847.410341 -1699.516510
57865    gdb_57866              CC(C)C(=O)N(C)C=N       3.08617    0.998090    0.872340   1.9730   83.47 -0.2475 -0.0139  0.2336  1427.6986  0.181388 -420.449927 -420.439367 -420.438423 -420.485746  37.644 -1966.436248 -1978.473126 -1990.328026 -1825.670920
57866    gdb_57867              CC(C)C(=O)N(C)C=O       2.57919    1.117870    0.885270   2.0081   78.20 -0.2633 -0.0307  0.2326  1376.2244  0.168655 -440.348607 -440.338024 -440.337080 -440.384783  36.904 -1915.127975 -1926.261867 -1937.523771 -1781.324231
57867    gdb_57868              CC(C=O)C(=O)N(C)C       2.13624    1.327500    0.948510   1.9789   78.49 -0.2431 -0.0380  0.2051  1309.8946  0.167860 -440.324438 -440.313541 -440.312597 -440.361018  37.255 -1899.961710 -1910.898564 -1922.160468 -1766.411480
57868    gdb_57869              CC(N)C(=O)N(C)C=O       2.60659    1.117020    0.885050   0.7973   74.72 -0.2538 -0.0346  0.2192  1348.5892  0.157929 -456.393283 -456.382831 -456.381887 -456.429205  36.410 -1794.558396 -1804.885311 -1815.554219 -1666.972638
57869    gdb_57870              CC(O)C(=N)N(C)C=O       2.60754    1.170750    0.875720   2.0778   75.70 -0.2598 -0.0223  0.2375  1340.0684  0.157949 -456.369248 -456.359182 -456.358237 -456.404558  36.210 -1779.476217 -1790.045351 -1800.713632 -1651.506424
57870    gdb_57871              CC(O)C(=O)C(C)C=O       2.25467    1.204760    0.910100   2.0301   73.34 -0.2620 -0.0605  0.2015  1323.3359  0.154952 -460.192740 -460.182141 -460.181197 -460.229222  36.861 -1829.590968 -1839.826268 -1850.495176 -1702.716806
57871    gdb_57872              CC(O)C(=O)C(O)C=O       2.81918    1.040830    0.903060   2.9790   66.65 -0.2679 -0.0691  0.1988  1311.8692  0.131625 -496.112807 -496.102870 -496.101925 -496.148253  35.058 -1643.099059 -1651.972036 -1661.454324 -1528.689735
57872    gdb_57873              CC(O)C(=O)N(C)C=N       3.16512    1.019080    0.868300   1.8513   76.31 -0.2589 -0.0264  0.2326  1368.9983  0.157928 -456.377470 -456.367313 -456.366369 -456.412959  36.070 -1784.635596 -1795.147627 -1805.816535 -1656.778127
57873    gdb_57874              CC(O)C(=O)N(C)C=O       3.17230    1.014270    0.865760   2.4152   70.78 -0.2663 -0.0429  0.2234  1347.2962  0.145424 -476.274429 -476.264463 -476.263519 -476.309592  35.212 -1732.247380 -1741.990712 -1752.066624 -1610.922907
57874    gdb_57875              CN(C)C(=O)C(O)C=O       2.57003    1.134910    0.959600   5.8661   71.76 -0.2478 -0.0359  0.2119  1290.5709  0.144243 -476.246118 -476.235712 -476.234768 -476.282351  35.519 -1714.481972 -1723.949201 -1734.025113 -1593.828934
57875    gdb_57876              CN(C)C(=O)N(C)C=N       2.59881    1.225790    0.930180   3.4474   80.67 -0.2394  0.0050  0.2444  1317.1173  0.170046 -436.496581 -436.485969 -436.485025 -436.532587  36.685 -1847.107882 -1858.222949 -1869.484853 -1712.837271
57876    gdb_57877              CN(C)C(=O)N(C)C=O       2.58990    1.219010    0.930430   3.3962   75.32 -0.2526 -0.0060  0.2467  1298.0563  0.157520 -456.396829 -456.386235 -456.385291 -456.433293  35.803 -1796.783543 -1807.021352 -1817.690260 -1669.537895
57877    gdb_57878             CC(C)C(=O)C1(CC1)C       2.63909    1.153770    1.000940   2.5366   86.54 -0.2364 -0.0102  0.2262  1348.7513  0.203576 -388.311841 -388.301380 -388.300435 -388.347370  39.044 -2176.994383 -2190.871745 -2203.912009 -2023.292329
57878    gdb_57879             CC(C)C(=O)C1(C)CN1       2.63956    1.172220    1.019710   2.6740   82.93 -0.2483 -0.0220  0.2264  1312.2426  0.192365 -404.355533 -404.345200 -404.344256 -404.390761  38.094 -2055.807335 -2068.875838 -2081.323734 -1908.293775
57879    gdb_57880             CC(C)C(=O)C1(C)CO1       2.49814    1.289590    1.006380   1.2673   78.64 -0.2416 -0.0237  0.2179  1282.5978  0.178978 -424.232628 -424.222204 -424.221260 -424.268278  37.733 -1990.954280 -2003.077126 -2014.932027 -1850.443092
57880    gdb_57881             CC(C)C(=O)C1(CC1)O       2.72039    1.196620    0.998780   2.2615   79.67 -0.2345 -0.0135  0.2209  1296.3163  0.179459 -424.238067 -424.227805 -424.226861 -424.273404  38.071 -1994.367302 -2006.591804 -2018.446704 -1853.659703
57881    gdb_57882             CC(O)C(=O)C1(C)CC1       2.68298    1.186070    1.002370   3.2263   79.55 -0.2550 -0.0249  0.2302  1287.3878  0.180263 -424.240650 -424.230676 -424.229732 -424.275583  37.391 -1995.988157 -2008.393383 -2020.248283 -1855.027046
57882    gdb_57883             CC(O)C(=O)C1(C)CN1       2.72944    1.204430    0.975080   1.8416   76.53 -0.2591 -0.0375  0.2216  1274.5120  0.169037 -440.282110 -440.272245 -440.271301 -440.317010  36.452 -1873.400509 -1884.984953 -1896.246857 -1738.796064
57883    gdb_57884             CC(O)C(=O)C1(C)CO1       2.55840    1.327450    0.996010   2.7164   72.05 -0.2625 -0.0399  0.2226  1227.5515  0.155872 -460.160953 -460.151157 -460.150213 -460.195634  35.927 -1809.644340 -1820.383529 -1831.052437 -1681.640034
57884    gdb_57885             CC(O)C(=O)C1(O)CC1       2.77499    1.219920    0.998320   2.9054   72.96 -0.2560 -0.0293  0.2267  1239.4812  0.156203 -460.166815 -460.157086 -460.156141 -460.201483  36.359 -1813.322797 -1824.104030 -1834.772310 -1685.310334
57885    gdb_57886             CC1(CC1)C(=O)N(C)C       2.54329    1.265490    1.076290   3.3131   84.13 -0.2331  0.0310  0.2642  1266.7781  0.192379 -404.365912 -404.355384 -404.354439 -404.401405  38.103 -2062.320251 -2075.266389 -2087.713658 -1914.972980
57886    gdb_57887             CN(C)C(=O)C1(C)CN1       2.55063    1.281440    1.096340   2.5202   80.49 -0.2322  0.0204  0.2526  1235.3932  0.181269 -420.406878 -420.396493 -420.395549 -420.442255  37.205 -1939.422614 -1951.569305 -1963.424205 -1798.379926
57887    gdb_57888             CN(C)C(=O)C1(C)CO1       2.54487    1.281560    1.106790   1.9402   77.03 -0.2369  0.0234  0.2604  1220.9450  0.168045 -440.290595 -440.280059 -440.279115 -440.327241  36.668 -1878.724923 -1889.888308 -1901.150212 -1745.216108
57888    gdb_57889             CN(C)C(=O)C1(CC1)O       2.72466    1.297460    1.013060   2.3536   77.68 -0.2319  0.0216  0.2534  1243.0816  0.168815 -440.291982 -440.281768 -440.280824 -440.327689  36.829 -1879.595278 -1890.960721 -1902.222625 -1745.497232
57889    gdb_57890               CC(C)C(=O)C1CC1C       2.82701    1.002670    0.952620   2.4906   87.25 -0.2363 -0.0105  0.2258  1429.9355  0.203554 -388.314205 -388.303593 -388.302648 -388.350363  38.834 -2178.477815 -2192.260422 -2205.300687 -2025.170463
57890    gdb_57891               CC(C)C(=O)C1CC1O       3.08907    1.040260    0.882220   3.2036   80.81 -0.2400 -0.0222  0.2178  1398.6036  0.180334 -424.241118 -424.231171 -424.230227 -424.276511  36.880 -1996.281832 -2008.704000 -2020.558900 -1855.609374
57891    gdb_57892               CC(C)C(=O)C1CN1C       2.96552    1.011430    0.960060   1.5729   84.59 -0.2250 -0.0243  0.2006  1395.8899  0.191740 -404.342101 -404.331641 -404.330697 -404.377983  37.880 -2047.378634 -2060.367443 -2072.815339 -1900.275465
57892    gdb_57893               CC(C)C(=O)C1NC1C       2.33950    1.110690    1.068500   2.6505   83.15 -0.2338 -0.0150  0.2188  1337.3288  0.192012 -404.350731 -404.340155 -404.339211 -404.386848  38.168 -2052.794037 -2065.710055 -2078.157951 -1905.838332
57893    gdb_57894               CC(C)C(=O)C1OC1C       2.37769    1.126850    1.073460   1.7665   79.28 -0.2430 -0.0247  0.2183  1311.4289  0.179145 -424.233145 -424.222674 -424.221730 -424.269080  37.445 -1991.278702 -2003.372056 -2015.226956 -1850.946355
57894    gdb_57895               CC(C)C(=O)N1CC1C       3.25898    0.909080    0.880930   2.7788   84.78 -0.2411  0.0073  0.2485  1500.4152  0.191801 -404.365483 -404.354854 -404.353910 -404.401900  37.964 -2062.051050 -2074.933810 -2087.381706 -1915.283597
57895    gdb_57896               CC(O)C(=O)C1CC1C       2.86188    1.009230    0.960000   3.2991   80.51 -0.2595 -0.0257  0.2338  1372.4010  0.180457 -424.243557 -424.233535 -424.232591 -424.278803  37.033 -1997.812326 -2010.187431 -2022.042331 -1857.047625
57896    gdb_57897               CC(O)C(=O)C1CC1O       3.04565    1.018930    0.966200   2.9524   73.92 -0.2519 -0.0359  0.2160  1314.0173  0.157046 -460.169127 -460.159685 -460.158741 -460.203738  35.302 -1814.773598 -1825.734925 -1836.403833 -1686.725367
57897    gdb_57898               CC(O)C(=O)C1CN1C       3.00630    1.020620    0.966030   1.9315   77.96 -0.2399 -0.0398  0.2001  1337.8356  0.168601 -440.270484 -440.260606 -440.259662 -440.305584  36.114 -1866.105089 -1877.681376 -1888.943280 -1731.626146
57898    gdb_57899               CC(O)C(=O)C1NC1C       2.44927    1.129950    1.046360   3.8489   76.40 -0.2542 -0.0304  0.2238  1289.0797  0.168752 -440.279156 -440.269125 -440.268181 -440.314548  36.455 -1871.546848 -1883.027125 -1894.289029 -1737.251136
57899    gdb_57900               CC(O)C(=O)C1OC1C       2.48105    1.145420    1.057240   2.5553   72.62 -0.2631 -0.0403  0.2229  1261.3758  0.155811 -460.160938 -460.150989 -460.150045 -460.196220  35.775 -1809.634927 -1820.278107 -1830.947015 -1682.007754
57900    gdb_57901               CC(O)C(=O)N1CC1C       3.37397    0.996770    0.826260   3.8693   77.60 -0.2539 -0.0075  0.2465  1433.6187  0.168695 -440.291652 -440.281637 -440.280693 -440.327406  36.165 -1879.388200 -1890.878517 -1902.140421 -1745.319647
57901    gdb_57902               CC1CC1C(=O)N(C)C       2.80938    1.060900    0.973640   3.2870   85.83 -0.2324  0.0283  0.2607  1378.8015  0.192871 -404.370595 -404.360013 -404.359068 -404.407005  37.605 -2065.258876 -2078.171129 -2090.618397 -1918.487031
57902    gdb_57903               CC1CN1C(=O)N(C)C       2.95886    1.212090    0.940930   3.1223   81.82 -0.2299  0.0473  0.2773  1318.4886  0.181016 -420.415382 -420.404980 -420.404036 -420.450997  36.755 -1944.758950 -1956.894974 -1968.749874 -1803.865609
57903    gdb_57904               CC1NC1C(=O)N(C)C       2.81668    1.067790    0.978250   4.6011   82.17 -0.2333  0.0241  0.2574  1355.3613  0.181307 -420.406092 -420.395624 -420.394680 -420.442471  36.844 -1938.929391 -1951.024000 -1962.878900 -1798.515468
57904    gdb_57905               CC1OC1C(=O)N(C)C       2.86986    1.074340    0.980260   4.6576   78.22 -0.2410  0.0143  0.2553  1332.8181  0.168418 -440.289735 -440.279345 -440.278401 -440.325926  36.147 -1878.185265 -1889.440267 -1900.702171 -1744.390934
57905    gdb_57906               CN(C)C(=O)C1CC1O       3.13320    1.081380    0.911660   4.5746   79.33 -0.2312  0.0162  0.2474  1345.7623  0.169820 -440.298274 -440.288408 -440.287464 -440.333788  35.506 -1883.543565 -1895.127381 -1906.389285 -1749.324410
57906    gdb_57907               CN(C)C(=O)C1CN1C       2.90423    1.089890    0.991500   2.7720   82.80 -0.2204  0.0135  0.2339  1332.9487  0.181193 -420.398818 -420.388426 -420.387482 -420.434965  36.615 -1934.364891 -1946.507190 -1958.362090 -1793.805385
57907    gdb_57908               CC(C)C(=O)C1CCC1       3.20120    0.906850    0.895060   2.4968   86.67 -0.2347 -0.0098  0.2249  1497.0219  0.204478 -388.309615 -388.299326 -388.298382 -388.346072  37.262 -2175.597548 -2189.582841 -2202.623733 -2022.477822
57908    gdb_57909               CC(C)C(=O)C1CCO1       2.96741    1.113460    0.944870   1.5637   78.64 -0.2318 -0.0178  0.2140  1342.2404  0.180425 -424.229144 -424.219023 -424.218079 -424.265596  35.680 -1988.768039 -2001.081020 -2012.935920 -1848.760113
57909    gdb_57910               CC(C)C(=O)C1COC1       3.24770    0.922740    0.915350   3.3375   78.89 -0.2468 -0.0202  0.2265  1426.7854  0.180698 -424.225564 -424.215472 -424.214528 -424.262178  35.413 -1986.521557 -1998.852736 -2010.707636 -1846.615287
57910    gdb_57911               CC(C)C(=O)N1CCC1       3.06037    1.002610    0.916620   3.7504   84.70 -0.2324  0.0313  0.2638  1425.1698  0.193382 -404.374784 -404.364408 -404.363464 -404.412625  36.267 -2067.887511 -2080.929031 -2093.376927 -1922.013631
57911    gdb_57912               CC(O)C(=O)C1CCC1       3.33094    0.984960    0.852160   3.0435   79.59 -0.2584 -0.0287  0.2296  1423.3924  0.181519 -424.238402 -424.228778 -424.227834 -424.273647  35.403 -1994.577517 -2007.202371 -2019.057271 -1853.812188
57912    gdb_57913               CC(O)C(=O)C1CCO1       3.40917    0.976730    0.922560   3.1556   72.32 -0.2504 -0.0346  0.2157  1352.5185  0.157345 -460.153506 -460.143949 -460.143005 -460.189289  33.818 -1804.971280 -1815.860444 -1826.529352 -1677.658489
57913    gdb_57914               CC(O)C(=O)C1COC1       3.43067    0.938870    0.883220   2.7382   72.22 -0.2589 -0.0377  0.2212  1381.5559  0.157500 -460.153323 -460.143759 -460.142815 -460.189469  33.676 -1804.856446 -1815.741217 -1826.410125 -1677.771441
57914    gdb_57915               CC(O)C(=O)N1CCC1       3.16463    1.072390    0.890690   4.6929   77.24 -0.2456  0.0184  0.2640  1354.5744  0.170355 -440.303608 -440.293969 -440.293025 -440.338846  34.445 -1886.890698 -1898.616958 -1909.878862 -1752.498350
57915    gdb_57916               CN(C)C(=O)C1CCC1       3.18982    1.061260    0.871840   3.3348   84.93 -0.2335  0.0315  0.2650  1414.4555  0.193754 -404.367755 -404.357568 -404.356624 -404.403909  36.106 -2063.476750 -2076.636869 -2089.084765 -1916.544263
57916    gdb_57917               CN(C)C(=O)C1CCO1       3.25671    1.111380    0.926780   4.5533   77.22 -0.2361  0.0242  0.2602  1324.0218  0.169693 -440.283106 -440.272998 -440.272053 -440.319958  34.438 -1874.025508 -1885.457467 -1896.718744 -1740.645960
57917    gdb_57918               CN(C)C(=O)C1COC1       3.19007    1.095000    0.889510   4.2083   76.91 -0.2433  0.0207  0.2640  1343.3077  0.170043 -440.284414 -440.274462 -440.273518 -440.320426  34.254 -1874.846290 -1886.376140 -1897.638044 -1740.939634
57918    gdb_57919               CN(C)C(=O)N1CCC1       3.13031    1.178880    0.924840   3.3454   81.50 -0.2264  0.0538  0.2802  1325.5865  0.182656 -420.421086 -420.411115 -420.410171 -420.456473  35.011 -1948.338261 -1960.744742 -1972.599642 -1807.301849
57919    gdb_57920              CC(C)C(=N)NC(=O)C       3.22455    0.900860    0.770700   4.8532   81.73 -0.2424 -0.0111  0.2312  1561.3914  0.180609 -420.463381 -420.452509 -420.451565 -420.500478  38.235 -1974.878755 -1986.719849 -1998.574749 -1834.915382
57920    gdb_57921              CC(C)C(=N)NC(=O)N       3.32392    0.901290    0.777940   5.4093   78.11 -0.2438  0.0088  0.2526  1520.8736  0.170356 -436.525902 -436.515456 -436.514512 -436.561885  37.830 -1865.507073 -1876.726307 -1887.988211 -1731.222030
57921    gdb_57922              CC(C)C(=N)OC(C)=O       3.19091    0.958950    0.797580   3.3035   77.43 -0.2604 -0.0182  0.2422  1497.0891  0.167553 -440.340915 -440.330210 -440.329265 -440.377902  37.268 -1910.301176 -1921.358512 -1932.619788 -1777.006342
57922    gdb_57923              CC(C)C(=N)OC(N)=O       3.29465    0.963610    0.804220   4.3241   73.69 -0.2593  0.0085  0.2678  1456.1025  0.157208 -456.406994 -456.396532 -456.395588 -456.443389  36.969 -1803.162172 -1813.482812 -1824.151720 -1675.873226
57923    gdb_57924              CC(C)C(=O)CC(=O)C       2.77198    1.042700    0.856990   1.7967   80.44 -0.2467 -0.0361  0.2106  1432.7003  0.178602 -424.277730 -424.266900 -424.265956 -424.314300  38.326 -2019.256191 -2031.124269 -2042.979169 -1879.322312
57924    gdb_57925              CC(C)C(=O)CC(=O)N       3.00253    0.968380    0.820190   2.3196   76.68 -0.2453 -0.0312  0.2142  1454.1188  0.168773 -440.352308 -440.341872 -440.340928 -440.389307  37.335 -1917.450386 -1928.676522 -1939.938426 -1784.163082
57925    gdb_57926              CC(C)C(=O)NC(=N)C       3.24598    0.870640    0.809780   0.8155   83.80 -0.2529 -0.0099  0.2429  1548.2756  0.181147 -420.465640 -420.454969 -420.454025 -420.503155  37.912 -1976.296297 -1988.263522 -2000.118422 -1836.595224
57926    gdb_57927              CC(C)C(=O)NC(=O)C       3.27660    0.877150    0.779400   5.6590   78.09 -0.2395 -0.0197  0.2199  1556.4725  0.167825 -440.356850 -440.345963 -440.345019 -440.394269  37.599 -1920.300532 -1931.243661 -1942.505565 -1787.276781
57927    gdb_57928              CC(C)C(=O)NC(=N)N       3.37119    0.875880    0.820350   0.7218   80.02 -0.2297 -0.0021  0.2276  1509.0047  0.170571 -436.529230 -436.518947 -436.518003 -436.565638  37.448 -1867.595423 -1878.916941 -1890.178845 -1733.577071
57928    gdb_57929              CC(C)C(=O)NC(=O)N       3.38557    0.874230    0.783870   5.9272   74.49 -0.2433 -0.0040  0.2393  1520.3804  0.157721 -456.419864 -456.409398 -456.408454 -456.456966  36.980 -1811.238213 -1821.556343 -1832.225251 -1684.392916
57929    gdb_57930              CC(C)C(=O)OC(C)=N       3.21784    0.979260    0.838850   1.9958   77.39 -0.2719 -0.0065  0.2654  1457.1660  0.167543 -440.337135 -440.326413 -440.325469 -440.374298  37.264 -1907.929192 -1918.975860 -1930.237764 -1774.744799
57930    gdb_57931              CC(N)C(=O)NC(C)=O       3.31588    0.885940    0.772240   4.9416   74.51 -0.2373 -0.0235  0.2138  1525.3061  0.157003 -456.401833 -456.391033 -456.390088 -456.439108  37.133 -1799.923598 -1810.032140 -1820.700421 -1673.186860
57931    gdb_57932              CC(N)C(=O)NC(N)=O       3.42413    0.900560    0.780140   6.1277   71.02 -0.2383 -0.0086  0.2297  1478.1206  0.147013 -472.463240 -472.453021 -472.452077 -472.499397  36.408 -1689.852872 -1699.436817 -1709.512729 -1568.791953
57932    gdb_57933              CC(N)C(=O)OC(C)=N       3.27428    0.915900    0.889290   2.3105   73.93 -0.2490 -0.0116  0.2375  1424.6944  0.156768 -456.381311 -456.370666 -456.369722 -456.418489  36.803 -1787.045858 -1797.251664 -1807.920572 -1660.248252
57933    gdb_57934              CC(O)C(=N)NC(C)=O       3.16169    0.973960    0.765720   3.8881   74.73 -0.2429 -0.0146  0.2284  1486.5692  0.157437 -456.392243 -456.381838 -456.380894 -456.429083  36.570 -1793.905786 -1804.262195 -1814.931103 -1666.896082
57934    gdb_57935              CC(O)C(=N)NC(N)=O       3.25845    0.978010    0.771570   4.2830   71.10 -0.2444  0.0038  0.2481  1446.2076  0.147316 -472.455368 -472.445474 -472.444530 -472.490699  36.068 -1684.913121 -1694.701006 -1704.776918 -1563.333879
57935    gdb_57936              CC(O)C(=N)OC(C)=O       3.27790    0.972310    0.795800   3.8323   70.50 -0.2623 -0.0314  0.2309  1436.4551  0.144149 -476.268754 -476.258514 -476.257570 -476.305063  35.708 -1728.686266 -1738.257661 -1748.333573 -1608.080919
57936    gdb_57937              CC(O)C(=N)OC(N)=O       3.38616    0.977940    0.802230   5.0175   66.73 -0.2595 -0.0036  0.2558  1395.3289  0.133651 -492.335366 -492.325228 -492.324284 -492.371454  35.489 -1621.881724 -1630.627945 -1640.110861 -1507.515071
57937    gdb_57938              CC(O)C(=O)CC(C)=O       2.77851    0.970780    0.871200   2.7954   73.90 -0.2599 -0.0527  0.2072  1417.2634  0.154955 -460.204703 -460.194150 -460.193206 -460.241917  36.814 -1837.097858 -1847.362023 -1858.030931 -1710.683033
57938    gdb_57939              CC(O)C(=O)CC(N)=O       2.34194    1.259150    1.023070   3.8184   69.48 -0.2370 -0.0280  0.2090  1227.4799  0.145800 -476.280188 -476.270330 -476.269386 -476.315644  35.620 -1735.861204 -1745.672307 -1755.748219 -1614.720592
57939    gdb_57940              CC(O)C(=O)NC(C)=N       3.27253    0.938560    0.779840   1.8892   76.43 -0.2615 -0.0217  0.2398  1478.2761  0.157791 -456.393389 -456.383278 -456.382334 -456.429213  36.265 -1794.624912 -1805.165808 -1815.834716 -1666.977659
57940    gdb_57941              CC(O)C(=O)NC(C)=O       3.33530    0.914710    0.765040   5.4017   71.11 -0.2575 -0.0329  0.2245  1490.5112  0.144448 -476.284877 -476.274526 -476.273581 -476.321508  35.900 -1738.803594 -1748.305335 -1758.380619 -1618.400304
57941    gdb_57942              CC(O)C(=O)NC(N)=N       3.39434    0.948820    0.784700   1.7091   72.62 -0.2400 -0.0146  0.2254  1440.9813  0.147027 -472.456170 -472.446317 -472.445373 -472.491482  36.031 -1685.416383 -1695.229996 -1705.305908 -1563.825219
57942    gdb_57943              CC(O)C(=O)NC(N)=O       3.43215    0.927160    0.762940   6.0503   67.42 -0.2623 -0.0169  0.2455  1451.4647  0.134346 -492.348080 -492.338172 -492.337228 -492.383957  35.297 -1629.859874 -1638.750421 -1648.233337 -1515.360816
57943    gdb_57944              CC(O)C(=O)OC(C)=N       3.28651    0.936990    0.887520   3.1903   70.46 -0.2718 -0.0193  0.2525  1391.8929  0.144101 -476.262703 -476.252418 -476.251474 -476.299194  35.787 -1724.889209 -1734.432366 -1744.508278 -1604.398068
57944    gdb_57945      CN(C)C(=[NH2+])CC([O-])=O       2.64555    0.765030    0.633090   1.1194   75.16 -0.1909  0.0450  0.2360  1742.1297  0.155279 -456.391606 -456.379921 -456.378977 -456.432082  38.754 -1793.506063 -1803.059260 -1813.728168 -1668.777982
57945    gdb_57946              CC(=O)CC(=O)N(C)C       2.53210    1.165830    0.911630   1.4920   78.35 -0.2423 -0.0252  0.2171  1348.6082  0.168164 -440.336973 -440.326225 -440.325281 -440.373603  37.039 -1907.827535 -1918.857889 -1930.119793 -1774.308680
57946    gdb_57947              CN(C)C(=O)CC(=O)N       2.61348    1.160090    0.915450   2.0763   74.25 -0.2450  0.0055  0.2505  1316.1695  0.158521 -456.411072 -456.400741 -456.399797 -456.447375  36.075 -1805.721153 -1816.123998 -1826.792906 -1678.374477
57947    gdb_57948              CC(=N)NC(=O)N(C)C       3.22685    1.010480    0.783180   2.2382   81.64 -0.2372  0.0138  0.2510  1476.1129  0.169888 -436.514543 -436.503780 -436.502835 -436.551525  37.110 -1858.379199 -1869.399512 -1880.660788 -1724.721037
57948    gdb_57949              CC(=O)NC(=O)N(C)C       3.27088    0.973240    0.784560   6.3699   76.32 -0.2396  0.0013  0.2409  1480.4053  0.156543 -456.406083 -456.395090 -456.394146 -456.443842  36.738 -1802.590511 -1812.577944 -1823.246852 -1676.157488
57949    gdb_57950              CN(C)C(=O)NC(=O)N       3.36863    0.968840    0.803660   6.1189   72.45 -0.2389  0.0205  0.2594  1434.8906  0.146436 -472.469340 -472.458809 -472.457865 -472.506015  36.120 -1693.680676 -1703.068839 -1713.144751 -1572.944807
57950    gdb_57951              CN(C)C(=O)OC(C)=N       3.20822    1.016250    0.899570   3.2131   75.69 -0.2420  0.0151  0.2571  1389.9481  0.156472 -456.388888 -456.378097 -456.377153 -456.426575  36.295 -1791.800494 -1801.914684 -1812.583592 -1665.322290
57951    gdb_57952               CC(C)C(=N)OC1CC1       3.52656    0.908750    0.813910   2.1230   83.72 -0.2610  0.0330  0.2940  1525.4203  0.192451 -404.347437 -404.337261 -404.336317 -404.383229  37.374 -2050.727022 -2063.894044 -2076.341940 -1903.567377
57952    gdb_57953               CC(C)C(=O)CC1CC1       3.57742    0.791590    0.750070   2.3346   86.26 -0.2361 -0.0066  0.2295  1668.5693  0.203290 -388.306510 -388.295840 -388.294896 -388.343567  38.456 -2173.649133 -2187.395345 -2200.436237 -2020.905912
57953    gdb_57954               CC(C)C(=O)CC1CN1       2.79571    0.994600    0.858750   2.5579   82.82 -0.2387 -0.0188  0.2198  1458.6768  0.192774 -404.343017 -404.332655 -404.331711 -404.379556  37.193 -2047.953433 -2061.003737 -2073.451633 -1901.262536
57954    gdb_57955               CC(C)C(=O)CC1CO1       3.83711    0.770810    0.720080   2.0844   78.92 -0.2442 -0.0163  0.2278  1654.8511  0.179333 -424.228317 -424.217856 -424.216912 -424.265549  36.717 -1988.249089 -2000.348717 -2012.203617 -1848.730620
57955    gdb_57956               CC(C)C(=O)CN1CC1       3.30891    0.943940    0.838730   1.9683   83.43 -0.2339 -0.0178  0.2161  1486.6984  0.191896 -404.335926 -404.325497 -404.324553 -404.372449  37.284 -2043.503766 -2056.512028 -2068.959924 -1896.802830
57956    gdb_57957               CC(C)C(=O)NC1CC1       3.69882    0.812450    0.801070   3.2407   83.88 -0.2362  0.0342  0.2703  1596.6219  0.192851 -404.375381 -404.364899 -404.363955 -404.412383  37.763 -2068.262134 -2081.237137 -2093.685034 -1921.861774
57957    gdb_57958               CC(C)C(=O)OC1CC1       3.62439    0.880610    0.803360   1.7623   80.16 -0.2630  0.0166  0.2796  1538.3695  0.180038 -424.254142 -424.243878 -424.242934 -424.291094  36.559 -2004.454509 -2016.677757 -2028.532657 -1864.760338
57958    gdb_57959               CC(N)C(=O)OC1CC1       3.68829    0.881790    0.812200   2.2026   76.59 -0.2354  0.0125  0.2479  1501.0788  0.169311 -440.296792 -440.286711 -440.285767 -440.333511  36.019 -1882.613596 -1894.062498 -1905.324402 -1749.150590
57959    gdb_57960               CC(O)C(=N)OC1CC1       3.71142    0.902330    0.787290   4.0081   76.84 -0.2535  0.0201  0.2736  1495.1718  0.169070 -440.276063 -440.266323 -440.265379 -440.311383  35.817 -1869.605962 -1881.268844 -1892.530748 -1735.265070
57960    gdb_57961               CC(O)C(=O)CC1CC1       3.69998    0.810240    0.728000   2.8403   79.30 -0.2584 -0.0232  0.2352  1617.4223  0.180104 -424.234825 -424.224716 -424.223771 -424.271627  36.639 -1992.332917 -2004.653429 -2016.507702 -1852.544620
57961    gdb_57962               CC(O)C(=O)CC1CN1       2.76255    0.987170    0.853840   3.4071   75.95 -0.2564 -0.0323  0.2241  1421.7988  0.169226 -440.271928 -440.262013 -440.261069 -440.308658  35.587 -1867.011212 -1878.564281 -1889.826185 -1733.555108
57962    gdb_57963               CC(O)C(=O)CC1CO1       3.83492    0.801740    0.718640   1.1996   71.99 -0.2645 -0.0331  0.2315  1576.2175  0.156138 -460.156411 -460.146567 -460.145623 -460.192540  34.930 -1806.794194 -1817.503262 -1828.172170 -1679.698521
57963    gdb_57964               CC(O)C(=O)CN1CC1       2.87153    0.983930    0.878270   3.5418   76.40 -0.2512 -0.0267  0.2245  1407.9167  0.168570 -440.266704 -440.256875 -440.255931 -440.302302  35.594 -1863.733105 -1875.340139 -1886.602043 -1729.566661
57964    gdb_57965               CC(O)C(=O)NC1CC1       3.65325    0.879530    0.785960   4.1189   76.38 -0.2531  0.0182  0.2713  1508.7955  0.169638 -440.304048 -440.294148 -440.293204 -440.340001  35.955 -1887.166802 -1898.729282 -1909.991186 -1753.223123
57965    gdb_57966               CC(O)C(=O)OC1CC1       3.68153    0.896880    0.800800   2.9253   73.06 -0.2653  0.0027  0.2680  1475.5872  0.156759 -460.180712 -460.170939 -460.169995 -460.216852  34.979 -1822.043290 -1832.796912 -1843.465820 -1694.954520
57966    gdb_57967               CN(C)C(=O)CC1CC1       3.65800    0.846620    0.737550   3.2702   84.95 -0.2336  0.0361  0.2696  1621.0577  0.192823 -404.364206 -404.353663 -404.352719 -404.400927  37.204 -2061.249721 -2074.186446 -2086.634342 -1914.673031
57967    gdb_57968               CN(C)C(=O)CC1CN1       2.90242    1.022640    0.848280   3.6301   80.80 -0.2378  0.0247  0.2625  1432.8371  0.181917 -420.400907 -420.390548 -420.389604 -420.437806  36.072 -1935.675757 -1947.838764 -1959.693664 -1795.588138
57968    gdb_57969               CN(C)C(=O)CC1CO1       3.72664    0.852510    0.746390   4.3099   78.05 -0.2397  0.0297  0.2694  1564.3336  0.168779 -440.286283 -440.275957 -440.275012 -440.323073  35.502 -1876.019104 -1887.314266 -1898.575543 -1742.600651
57969    gdb_57970               CN(C)C(=O)CN1CC1       3.02210    1.033170    0.885170   2.5592   81.79 -0.2322  0.0269  0.2591  1406.1136  0.181600 -420.396738 -420.386541 -420.385596 -420.432707  35.922 -1933.059672 -1945.324336 -1957.178608 -1792.388470
57970    gdb_57971               CN(C)C(=O)NC1CC1       3.70646    0.914130    0.776770   3.5356   81.80 -0.2263  0.0634  0.2898  1530.8304  0.181660 -420.423165 -420.412733 -420.411789 -420.459567  36.741 -1949.642853 -1961.760051 -1973.614951 -1809.243361
57971    gdb_57972               CN(C)C(=O)OC1CC1       3.66935    0.950490    0.809200   2.3000   78.26 -0.2356  0.0618  0.2974  1476.1926  0.169066 -440.306344 -440.296055 -440.295111 -440.343160  35.529 -1888.607562 -1899.925942 -1911.187846 -1755.205424
57972    gdb_57973                CC(C)C(=N)OCC#C       3.63775    0.792970    0.695780   1.7617   83.53 -0.2676  0.0217  0.2893  1658.3969  0.167579 -403.121561 -403.110964 -403.110020 -403.158043  37.836 -1909.330419 -1920.456154 -1931.718058 -1775.974717
57973    gdb_57974                CC(C)C(=N)OCC#N       3.65295    0.791920    0.695680   2.0241   78.62 -0.2853 -0.0015  0.2838  1627.0261  0.157145 -419.225566 -419.215320 -419.214375 -419.261891  35.848 -1825.990322 -1836.447132 -1847.115412 -1698.913474
57974    gdb_57975                CC(C)C(=O)CCC#C       3.98101    0.675650    0.642390   2.3393   85.60 -0.2428 -0.0151  0.2277  1821.0549  0.178391 -387.088151 -387.077089 -387.076145 -387.125593  39.066 -2036.969515 -2048.692638 -2060.547538 -1897.838847
57975    gdb_57976                CC(C)C(=O)CCC#N       4.02759    0.674990    0.640290   4.0147   80.60 -0.2602 -0.0288  0.2314  1786.9498  0.168141 -403.196770 -403.186063 -403.185118 -403.234351  36.958 -1956.524744 -1967.581452 -1978.842729 -1823.858674
57976    gdb_57977                CC(C)C(=O)NCC#C       3.57068    0.761360    0.716880   3.0744   83.24 -0.2454  0.0247  0.2700  1665.1859  0.168109 -403.153922 -403.143126 -403.142182 -403.191213  38.218 -1929.637238 -1940.638098 -1951.900002 -1796.789190
57977    gdb_57978                CC(C)C(=O)NCC#N       3.57833    0.773850    0.725820   3.9435   78.12 -0.2643  0.0060  0.2703  1615.7731  0.157733 -419.260260 -419.249813 -419.248869 -419.297785  36.175 -1847.761119 -1858.091800 -1868.760708 -1721.437282
57978    gdb_57979                CC(C)C(=O)OCC#C       3.23328    0.904080    0.824030   1.5751   77.87 -0.2692  0.0109  0.2801  1479.0995  0.155534 -423.030587 -423.020038 -423.019094 -423.068014  36.846 -1864.514354 -1874.781656 -1885.450564 -1738.489212
57979    gdb_57980                CC(C)C(=O)OCC#N       3.27160    0.905460    0.829260   3.8632   73.15 -0.2893 -0.0071  0.2822  1447.0911  0.145156 -439.135490 -439.125301 -439.124357 -439.172931  34.819 -1781.737759 -1791.341785 -1801.417697 -1662.098776
57980    gdb_57981        CC([NH3+])C(=O)[N-]CC#N       3.54715    0.802670    0.679080   7.3192   75.70 -0.2659  0.0069  0.2729  1611.6668  0.147033 -435.288094 -435.278232 -435.277288 -435.324554  34.901 -1716.623033 -1726.431626 -1736.507538 -1596.008273
57981    gdb_57982                CC(N)C(=O)OCC#C       3.85782    0.783660    0.697810   1.3756   75.80 -0.2469  0.0072  0.2541  1614.9597  0.144615 -439.075255 -439.064729 -439.063784 -439.112486  36.478 -1743.939755 -1753.332310 -1763.407594 -1624.168995
57982    gdb_57983                CC(N)C(=O)OCC#N       3.29043    0.903880    0.834090   3.4073   69.70 -0.2575 -0.0102  0.2473  1415.5227  0.134418 -455.179405 -455.169349 -455.168405 -455.216399  34.345 -1660.690646 -1669.488950 -1678.971866 -1547.148540
57983    gdb_57984                CC(O)C(=N)OCC#C       3.62993    0.895190    0.781970   3.7944   75.20 -0.2552  0.0093  0.2644  1465.9156  0.144432 -439.050445 -439.040391 -439.039446 -439.086122  36.177 -1728.371257 -1738.059995 -1748.135280 -1607.625347
57984    gdb_57985                CC(O)C(=N)OCC#N       3.67022    0.889730    0.780510   4.0284   70.57 -0.2664 -0.0132  0.2532  1442.2156  0.133809 -455.153024 -455.143243 -455.142299 -455.188712  34.357 -1644.136331 -1653.107200 -1662.590116 -1529.774698
57985    gdb_57986                CC(O)C(=O)CCC#C       4.03099    0.708560    0.624400   2.2635   78.50 -0.2614 -0.0315  0.2299  1751.1769  0.155208 -423.016141 -423.005676 -423.004731 -423.052676  37.258 -1855.449359 -1865.769372 -1876.437653 -1728.864479
57986    gdb_57987                CC(O)C(=O)CCC#N       4.07469    0.706090    0.623180   1.9523   73.55 -0.2783 -0.0451  0.2332  1718.4154  0.144909 -439.123810 -439.113690 -439.112746 -439.160221  35.218 -1774.408454 -1784.055778 -1794.131690 -1654.123137
57987    gdb_57988                CC(O)C(=O)NCC#C       3.53530    0.813100    0.707190   3.7605   75.58 -0.2587  0.0122  0.2709  1579.2906  0.144744 -439.081732 -439.071407 -439.070463 -439.118669  36.533 -1748.004131 -1757.522815 -1767.598727 -1628.048883
57988    gdb_57989                CC(O)C(=O)NCC#N       3.48875    0.824910    0.727920   2.8965   70.56 -0.2728 -0.0061  0.2666  1524.2526  0.134385 -455.186804 -455.176865 -455.175921 -455.223213  34.557 -1665.333585 -1674.205307 -1683.688223 -1551.424386
57989    gdb_57990                CC(O)C(=O)OCC#C       3.21527    0.911470    0.845070   2.5458   70.76 -0.2690 -0.0020  0.2669  1411.3386  0.132218 -458.956534 -458.946458 -458.945514 -458.992990  35.312 -1681.712197 -1690.498578 -1699.981494 -1568.192682
57990    gdb_57991                CC(O)C(=O)OCC#N       3.26955    0.913700    0.851570   3.1571   66.10 -0.2810 -0.0198  0.2612  1378.1028  0.121718 -475.060064 -475.050290 -475.049346 -475.096443  33.413 -1598.074033 -1606.160741 -1615.050661 -1490.883573
57991    gdb_57992                CN(C)C(=O)CCC#C       3.99316    0.744420    0.637340   3.5064   83.97 -0.2401  0.0280  0.2680  1742.0437  0.167864 -403.146732 -403.135769 -403.134825 -403.183961  37.843 -1925.125448 -1936.021515 -1947.283419 -1792.238495
57992    gdb_57993                CN(C)C(=O)CCC#N       4.03984    0.741880    0.636670   5.1827   78.89 -0.2519  0.0147  0.2666  1708.8464  0.157667 -419.255829 -419.245240 -419.244296 -419.292886  35.733 -1844.980626 -1855.222201 -1865.891109 -1718.363115
57993    gdb_57994                CN(C)C(=O)NCC#C       3.23438    0.864540    0.778660   3.6301   80.18 -0.2328  0.0378  0.2706  1532.0011  0.156938 -419.201046 -419.190233 -419.189289 -419.238316  37.239 -1810.603801 -1820.704813 -1831.373721 -1684.119949
57994    gdb_57995                CN(C)C(=O)NCC#N       3.24099    0.873410    0.798010   5.0217   75.09 -0.2458  0.0188  0.2646  1483.5424  0.146609 -435.308321 -435.297867 -435.296923 -435.345443  35.194 -1729.315658 -1738.752765 -1748.828677 -1609.116309
57995    gdb_57996                CN(C)C(=O)OCC#C       3.85748    0.849300    0.705250   2.2377   77.14 -0.2408  0.0276  0.2684  1573.7469  0.144308 -439.083550 -439.072825 -439.071880 -439.121245  35.957 -1749.144942 -1758.412622 -1768.487907 -1629.665346
57996    gdb_57997                CN(C)C(=O)OCC#N       3.88541    0.848870    0.705900   3.8587   72.16 -0.2554  0.0056  0.2609  1541.2445  0.133976 -455.188708 -455.178342 -455.177398 -455.226470  33.935 -1666.528362 -1675.132138 -1684.615054 -1553.468183
57997    gdb_57998                CC(C)C(=N)OCC=O       3.94127    0.718690    0.645310   1.1929   77.80 -0.2721 -0.0422  0.2299  1747.9347  0.167071 -440.301894 -440.291126 -440.290182 -440.339592  36.904 -1885.815147 -1896.832950 -1908.094854 -1752.966472
57998    gdb_57999                CC(C)C(=O)CCC=O       4.04010    0.640680    0.607040   3.4239   81.57 -0.2497 -0.0228  0.2269  1882.9680  0.178330 -424.265468 -424.254471 -424.253527 -424.303291  37.798 -2011.561676 -2023.324959 -2035.179859 -1872.414065
57999    gdb_58000                CC(C)C(=O)CNC=O       3.77326    0.721700    0.677650   3.0032   77.78 -0.2508 -0.0300  0.2209  1719.2198  0.168236 -440.339998 -440.329311 -440.328366 -440.377937  36.764 -1909.725750 -1920.794381 -1932.055658 -1777.028304
58000    gdb_58001                CC(C)C(=O)COC=N       3.96587    0.775780    0.720130   4.7917   78.79 -0.2461 -0.0276  0.2186  1638.6159  0.167815 -440.300909 -440.290322 -440.289378 -440.337780  36.781 -1885.197051 -1896.328433 -1907.590337 -1751.829425
58001    gdb_58002                CC(C)C(=O)COC=O       3.97891    0.779000    0.721050   5.8525   74.00 -0.2620 -0.0345  0.2275  1605.4385  0.155631 -460.204485 -460.194102 -460.193158 -460.241101  35.755 -1836.961061 -1847.331903 -1858.000811 -1710.170985
58002    gdb_58003                CC(C)C(=O)NCC=O       3.98923    0.686630    0.665570   3.5249   78.60 -0.2519 -0.0324  0.2195  1754.6696  0.167851 -440.333866 -440.323067 -440.322123 -440.371961  37.137 -1905.877865 -1916.876215 -1928.138119 -1773.278311
58003    gdb_58004                CC(C)C(=O)OCC=O       3.90292    0.822810    0.737640   3.7291   73.28 -0.2588 -0.0285  0.2303  1565.3269  0.155360 -460.210720 -460.200252 -460.199307 -460.247943  35.809 -1840.873580 -1851.191083 -1861.859364 -1714.464402
58004    gdb_58005                CC(O)C(=N)OCC=O       4.07357    0.723630    0.641320   1.2537   70.75 -0.2631 -0.0501  0.2130  1687.4495  0.143716 -476.229536 -476.219211 -476.218267 -476.266521  35.405 -1704.076618 -1713.594675 -1723.670587 -1583.895467
58005    gdb_58006                CC(O)C(=O)CCC=O       4.11019    0.655580    0.599430   1.7552   74.30 -0.2593 -0.0379  0.2215  1815.3048  0.154998 -460.192691 -460.182149 -460.181205 -460.230363  36.128 -1829.560220 -1839.831288 -1850.500196 -1703.432794
58006    gdb_58007                CC(O)C(=O)CNC=O       3.81989    0.759510    0.656940   1.1702   70.73 -0.2590 -0.0455  0.2135  1650.4194  0.144877 -476.266209 -476.256028 -476.255084 -476.303485  35.158 -1727.089256 -1736.697673 -1746.773585 -1607.090710
58007    gdb_58008                CC(O)C(=O)COC=N       4.12278    0.789360    0.705330   3.3629   71.86 -0.2620 -0.0438  0.2182  1586.4486  0.144358 -476.227203 -476.217058 -476.216114 -476.263768  35.184 -1702.612640 -1712.243648 -1722.319560 -1582.167935
58008    gdb_58009                CC(O)C(=O)COC=O       4.13723    0.789330    0.706660   4.3685   67.15 -0.2810 -0.0509  0.2301  1555.1317  0.132122 -496.130352 -496.120395 -496.119451 -496.166603  34.206 -1654.108704 -1662.969131 -1672.452047 -1540.204525
58009    gdb_58010                CC(O)C(=O)NCC=O       3.88814    0.731650    0.663480   2.5352   70.98 -0.2603 -0.0411  0.2192  1658.9672  0.144432 -476.261177 -476.250856 -476.249912 -476.298309  35.527 -1723.931630 -1733.452197 -1743.528109 -1603.842723
58010    gdb_58011                CC(O)C(=O)OCC=O       3.66380    0.834840    0.777490   2.6629   66.16 -0.2695 -0.0402  0.2293  1477.5632  0.131875 -496.136134 -496.126065 -496.125121 -496.172769  34.370 -1657.736961 -1666.527107 -1676.010023 -1544.073746
58011    gdb_58012                CN(C)C(=O)CCC=O       4.08373    0.689130    0.605880   4.7977   79.70 -0.2459 -0.0186  0.2273  1811.6561  0.167640 -440.323638 -440.312649 -440.311705 -440.361739  36.641 -1899.459703 -1910.338826 -1921.600730 -1766.863914
58012    gdb_58013                CN(C)C(=O)CNC=O       3.79902    0.802390    0.670790   4.2061   76.01 -0.2445  0.0144  0.2589  1640.0769  0.157771 -456.399436 -456.388833 -456.387889 -456.437330  35.486 -1798.419459 -1808.651620 -1819.320528 -1672.071149
58013    gdb_58014                CN(C)C(=O)COC=N       2.54807    1.020650    0.906260   1.6995   75.76 -0.2452  0.0053  0.2505  1386.7305  0.157502 -456.359486 -456.348916 -456.347972 -456.396736  35.504 -1773.350474 -1783.603344 -1794.272252 -1646.598049
58014    gdb_58015                CN(C)C(=O)COC=O       2.67661    0.973060    0.857370   3.3500   71.62 -0.2512 -0.0042  0.2470  1406.9505  0.145119 -476.262019 -476.251567 -476.250623 -476.299353  34.579 -1724.459993 -1733.898356 -1743.974268 -1604.497842
58015    gdb_58016                CN(C)C(=O)NCC=O       4.05224    0.742290    0.653310   4.7822   76.30 -0.2392 -0.0242  0.2150  1694.9118  0.156548 -456.381601 -456.370747 -456.369803 -456.419083  36.286 -1787.227836 -1797.302493 -1807.971401 -1660.620992
58016    gdb_58017                CN(C)C(=O)OCC=O       3.95545    0.787770    0.699070   4.0681   72.10 -0.2495 -0.0305  0.2191  1604.2317  0.144059 -476.263609 -476.252889 -476.251945 -476.302447  34.875 -1725.457732 -1734.727923 -1744.803835 -1606.439355
58017    gdb_58018              CC(C)C(C#C)C(C)=O       1.85048    1.443250    0.941900   2.1711   85.18 -0.2428 -0.0209  0.2219  1341.9115  0.177841 -387.086318 -387.075266 -387.074322 -387.122579  39.806 -2035.819291 -2047.548689 -2059.403589 -1895.947535
58018    gdb_58019              CC(C)C(C#C)C(N)=O       1.91720    1.434410    1.023030   2.9811   81.08 -0.2433  0.0275  0.2708  1263.2121  0.167874 -403.161542 -403.150794 -403.149850 -403.197639  39.185 -1934.418857 -1945.449837 -1956.711741 -1800.821563
58019    gdb_58020              CC(C)C(C#N)C(C)=O       1.87841    1.448080    0.937010   3.4491   79.94 -0.2674 -0.0403  0.2271  1320.3490  0.167469 -403.193547 -403.182807 -403.181862 -403.229918  37.753 -1954.502282 -1965.538283 -1976.799560 -1821.076926
58020    gdb_58021              CC(C)C(C#N)C(N)=O       1.90631    1.525330    0.912240   1.8870   76.50 -0.2690  0.0008  0.2697  1289.6063  0.157629 -419.265725 -419.255452 -419.254508 -419.301794  37.028 -1851.190456 -1861.630323 -1872.299231 -1723.952966
58021    gdb_58022      CC([NH3+])C(C#C)C([O-])=O       1.82097    1.661900    0.902640   6.3774   74.06 -0.2513  0.0239  0.2752  1260.3929  0.145784 -439.086209 -439.076590 -439.075646 -439.120848  35.609 -1750.813488 -1760.775194 -1770.851106 -1629.416225
58022    gdb_58023              CC(N)C(C#N)C(N)=O       1.84123    1.630390    0.906860   7.4899   73.15 -0.2549  0.0172  0.2721  1258.1938  0.147335 -435.311049 -435.301214 -435.300270 -435.346248  35.849 -1731.027502 -1740.853038 -1750.928950 -1609.621453
58023    gdb_58024      CC([NH3+])C(C#N)C([O-])=O       1.84797    1.662940    0.909010   7.9699   69.14 -0.2717  0.0056  0.2772  1233.0717  0.135482 -455.193030 -455.183770 -455.182826 -455.227448  33.556 -1669.240456 -1678.538257 -1688.021173 -1554.081887
58024    gdb_58025              CC(O)C(C#C)C(C)=O       1.89828    1.533230    0.905030   2.9582   77.99 -0.2496 -0.0330  0.2167  1298.4857  0.154897 -423.016994 -423.006548 -423.005604 -423.052932  37.804 -1855.984624 -1866.316560 -1876.985468 -1729.025121
58025    gdb_58026              CC(O)C(C#C)C(N)=O       1.81699    1.647110    0.911200   4.3618   74.34 -0.2415  0.0303  0.2718  1259.7168  0.144590 -439.082918 -439.072679 -439.071735 -439.118503  37.584 -1748.748356 -1758.321006 -1768.396918 -1627.944716
58026    gdb_58027              CC(O)C(C#N)C(C)=O       1.78329    1.538030    0.973100   5.3364   73.24 -0.2639 -0.0336  0.2303  1256.0654  0.143936 -439.117717 -439.107278 -439.106334 -439.153660  36.574 -1770.585042 -1780.032190 -1790.108102 -1650.006050
58027    gdb_58028              CC(O)C(C#N)C(N)=O       1.85463    1.636970    0.905420   6.4485   69.34 -0.2614  0.0098  0.2713  1238.6142  0.134413 -455.190814 -455.181028 -455.180084 -455.226036  35.376 -1667.849896 -1676.817627 -1686.300543 -1553.195844
58028    gdb_58029              CN(C)C(C#C)C(C)=O       1.80637    1.543900    1.024790   2.4153   82.45 -0.2268 -0.0244  0.2024  1260.5743  0.166198 -403.112026 -403.101140 -403.100196 -403.148171  38.708 -1903.347121 -1914.291506 -1925.553410 -1769.779948
58029    gdb_58030              CN(C)C(C#C)C(N)=O       1.87293    1.558240    1.023550   3.4534   78.86 -0.2305  0.0130  0.2434  1230.4811  0.156506 -419.185959 -419.175560 -419.174615 -419.221133  37.962 -1801.136573 -1811.497374 -1822.165654 -1673.337462
58030    gdb_58031       C[NH+](C)C(C#C)C([O-])=O       1.93097    1.541470    1.043060   4.8634   73.86 -0.2518  0.0090  0.2608  1197.5832  0.145140 -439.067549 -439.057777 -439.056833 -439.102126  35.498 -1739.104170 -1748.969867 -1759.045779 -1617.668001
58031    gdb_58032              CN(C)C(C#N)C(C)=O       1.93374    1.485740    1.048150   5.2422   76.39 -0.2464 -0.0371  0.2093  1228.5379  0.155784 -419.219914 -419.209225 -419.208280 -419.256487  36.837 -1822.443641 -1832.622464 -1843.290745 -1695.522415
58032    gdb_58033              CN(C)C(C#N)C(N)=O       1.99051    1.513110    1.043210   6.3308   72.85 -0.2510  0.0064  0.2574  1194.8713  0.146328 -435.294843 -435.284789 -435.283845 -435.329824  35.955 -1720.858091 -1730.546203 -1740.622115 -1599.315246
58033    gdb_58034               CC(C)C(C#C)C(C)C       1.84742    1.309510    0.936930   0.5735   94.60 -0.2580  0.0541  0.3121  1434.1201  0.225577 -352.338966 -352.327450 -352.326506 -352.374876  43.260 -2330.348798 -2345.341870 -2359.568754 -2163.770886
58034    gdb_58035               CC(C)C(C#C)C(C)O       1.92004    1.320940    0.948200   1.0832   87.69 -0.2577  0.0450  0.3026  1381.7027  0.201907 -388.268186 -388.256873 -388.255929 -388.304630  41.928 -2149.600478 -2162.943202 -2175.984094 -1996.472594
58035    gdb_58036               CC(C)C(C#N)C(C)C       1.88039    1.307130    0.943530   3.9049   89.27 -0.3074  0.0372  0.3447  1407.9230  0.215313 -368.449105 -368.437903 -368.436959 -368.485027  41.172 -2250.857840 -2265.158770 -2278.792658 -2090.664833
58036    gdb_58037               CC(C)C(C#N)C(C)O       1.95225    1.320900    0.952930   3.0206   82.42 -0.2808  0.0290  0.3098  1356.9506  0.191663 -404.377139 -404.366142 -404.365198 -404.413624  39.875 -2069.365295 -2082.017131 -2094.465027 -1922.640513
58037    gdb_58038               CC(C)C(C#N)N(C)C       1.94795    1.376570    0.987960   3.9094   86.65 -0.2324  0.0301  0.2625  1342.9103  0.203550 -384.475194 -384.464132 -384.463188 -384.511147  40.097 -2118.624751 -2132.124352 -2145.165244 -1964.828570
58038    gdb_58039               CC(N)C(C#N)N(C)C       2.02173    1.211770    1.083530   2.9408   82.67 -0.2310  0.0267  0.2577  1317.5421  0.192731 -400.518233 -400.507067 -400.506123 -400.555129  39.801 -1997.027940 -2009.573100 -2022.020996 -1850.200874
58039    gdb_58040               CC(O)C(C#C)C(C)O       1.91288    1.383110    0.965960   1.8720   80.47 -0.2545  0.0383  0.2928  1317.7403  0.179154 -424.196821 -424.186061 -424.185117 -424.232376  40.084 -1968.485065 -1980.397069 -1992.251969 -1827.914264
58040    gdb_58041               CC(O)C(C#N)C(C)O       1.96937    1.336720    0.968480   2.7058   75.46 -0.2796  0.0291  0.3087  1304.5392  0.167923 -440.304520 -440.293733 -440.292789 -440.340248  38.825 -1887.462986 -1898.468866 -1909.730770 -1753.378118
58041    gdb_58042               CC(O)C(C#N)N(C)C       1.84305    1.438550    1.093970   4.2840   79.58 -0.2300  0.0315  0.2615  1254.9944  0.180026 -420.402176 -420.391230 -420.390286 -420.437919  39.101 -1936.472066 -1948.266725 -1960.121625 -1795.659047
58042    gdb_58043               CC(C)C(C#C)C1CC1       1.87252    1.427930    0.866090   0.6163   91.62 -0.2557  0.0559  0.3116  1410.9584  0.203189 -351.115253 -351.104751 -351.103807 -351.150577  39.635 -2190.309497 -2204.161758 -2217.202650 -2036.734827
58043    gdb_58044               CC(C)C(C#C)C1CO1       2.07310    1.416180    0.929550   1.5142   84.27 -0.2555  0.0488  0.3043  1320.4719  0.179465 -387.036555 -387.026334 -387.025390 -387.072001  37.685 -2004.592561 -2016.843419 -2028.698319 -1864.209385
58044    gdb_58045               CC(C)C(C#C)N1CC1       2.05923    1.311470    0.996440   1.2059   88.62 -0.2372  0.0450  0.2822  1330.5973  0.191306 -367.150122 -367.139762 -367.138817 -367.185280  38.572 -2063.585937 -2076.638124 -2089.085393 -1916.284474
58045    gdb_58046               CC(C)C(C#N)C1CC1       1.90815    1.420250    0.869280   3.9879   86.33 -0.2956  0.0381  0.3337  1385.8068  0.193052 -367.225016 -367.214879 -367.213935 -367.260192  37.490 -2110.582596 -2123.774718 -2136.222614 -1963.292428
58046    gdb_58047               CC(C)C(C#N)C1CN1       2.18014    1.348050    0.924620   3.2002   82.55 -0.2550  0.0259  0.2808  1324.7558  0.182132 -383.264183 -383.254232 -383.253288 -383.299433  36.328 -1986.556070 -1998.975728 -2010.830628 -1845.689712
58047    gdb_58048               CC(C)C(C#N)C1CO1       2.11284    1.417530    0.938590   3.8824   79.11 -0.2797  0.0305  0.3102  1292.2627  0.169199 -403.145285 -403.135389 -403.134445 -403.180639  35.614 -1924.217443 -1935.783061 -1947.044965 -1790.153910
58048    gdb_58049               CC(C)C(C#N)N1CC1       2.10314    1.306570    1.003130   4.1912   83.42 -0.2561  0.0267  0.2829  1305.2281  0.181020 -383.258240 -383.248210 -383.247266 -383.293320  36.531 -1982.826784 -1995.196868 -2007.051768 -1841.853749
58049    gdb_58050               CC(N)C(C#N)N1CC1       1.95316    1.532310    0.906790   4.2920   80.22 -0.2442  0.0306  0.2748  1300.0386  0.170106 -399.299930 -399.289982 -399.289038 -399.334985  36.228 -1860.383462 -1871.915823 -1883.177727 -1725.772114
58050    gdb_58051               CC(O)C(C#C)C1CC1       1.70936    1.566550    0.959840   1.7483   84.49 -0.2527  0.0540  0.3067  1313.0251  0.179627 -387.039388 -387.029053 -387.028109 -387.074594  38.459 -2006.370294 -2018.549616 -2030.404516 -1865.836516
58051    gdb_58052               CC(O)C(C#C)C1CN1       2.16190    1.370840    0.929320   1.3894   80.52 -0.2471  0.0394  0.2864  1296.0244  0.169013 -403.083721 -403.073722 -403.072778 -403.118821  37.068 -1885.585479 -1897.086464 -1908.348368 -1751.362559
58052    gdb_58053               CC(O)C(C#C)C1CO1       1.94449    1.572390    1.118460   2.8158   76.85 -0.2549  0.0424  0.2973  1175.2333  0.156409 -422.963845 -422.954127 -422.953183 -422.998434  36.086 -1822.633148 -1833.421911 -1844.090819 -1694.827135
58053    gdb_58054               CC(O)C(C#C)N1CC1       2.05555    1.417180    1.095110   1.3850   81.11 -0.2432  0.0407  0.2840  1222.8674  0.168361 -403.075926 -403.065974 -403.065030 -403.110748  37.074 -1880.694046 -1892.224524 -1903.486428 -1746.296679
58054    gdb_58055               CC(O)C(C#N)C1CC1       1.92052    1.442660    0.877850   3.4365   79.45 -0.2765  0.0323  0.3088  1337.1078  0.169220 -403.150171 -403.140150 -403.139206 -403.185635  36.429 -1927.283452 -1938.770632 -1950.032536 -1793.288945
58055    gdb_58056               CC(O)C(C#N)C1CN1       2.22937    1.335480    0.924570   3.4837   75.66 -0.2532  0.0222  0.2754  1284.5850  0.158353 -419.190456 -419.180740 -419.179796 -419.225329  35.232 -1803.958481 -1814.747870 -1825.416778 -1675.970490
58056    gdb_58057               CC(O)C(C#N)C1CO1       2.19551    1.385910    0.939850   4.0764   72.15 -0.2772  0.0283  0.3055  1253.0986  0.145449 -439.071686 -439.062025 -439.061081 -439.106630  34.536 -1741.700175 -1751.635525 -1761.711437 -1620.494302
58057    gdb_58058               CC(O)C(C#N)N1CC1       1.80228    1.630390    1.018400   5.1155   76.43 -0.2674  0.0211  0.2886  1222.4890  0.157930 -419.183123 -419.173578 -419.172634 -419.217688  34.909 -1799.356957 -1810.253651 -1820.922559 -1671.175694
58058    gdb_58059               CN(C)C(C#N)C1CC1       2.10551    1.298550    0.987510   3.4125   83.43 -0.2320  0.0325  0.2645  1313.4457  0.181544 -383.253626 -383.243546 -383.242602 -383.288984  36.488 -1979.931457 -1992.270166 -2004.125067 -1839.132870
58059    gdb_58060               CN(C)C(C#N)C1CN1       1.97204    1.419100    1.073890   3.0976   79.44 -0.2463  0.0205  0.2668  1230.1797  0.170810 -399.290374 -399.280600 -399.279656 -399.325269  35.290 -1854.386986 -1866.028533 -1877.290437 -1719.675237
58060    gdb_58061               CN(C)C(C#N)C1CO1       2.37489    1.330140    1.080360   3.6255   75.84 -0.2380  0.0254  0.2634  1206.2474  0.157665 -419.174803 -419.165068 -419.164124 -419.209537  34.676 -1794.136082 -1804.913549 -1815.582457 -1666.060868
58061    gdb_58062              CC(C)C(C)(C#C)C#C       1.77328    1.434370    1.252650   0.5809   89.92 -0.2601  0.0332  0.2933  1220.9851  0.177716 -349.892056 -349.881118 -349.880173 -349.927041  41.259 -2050.593990 -2062.395552 -2074.249825 -1910.177557
58062    gdb_58063              CC(C)C(C)(C#C)C#N       1.74270    1.628630    1.100430   3.8344   84.80 -0.2825  0.0135  0.2960  1219.0406  0.167390 -365.999038 -365.988385 -365.987440 -366.034062  39.249 -1969.121987 -1980.213209 -1991.474485 -1835.107400
58063    gdb_58064              CC(C)C(C)(C#N)C#N       1.74315    1.647200    1.108580   4.6663   79.61 -0.3301 -0.0079  0.3222  1193.0918  0.157086 -382.103616 -382.093311 -382.092367 -382.138464  37.222 -1886.141452 -1896.561866 -1907.230774 -1758.393797
58064    gdb_58065              CC(C)C(N)(C#C)C#N       1.75435    1.662670    1.108860   4.5270   81.29 -0.2663  0.0017  0.2680  1192.6523  0.156181 -382.039165 -382.028620 -382.027676 -382.074023  38.887 -1845.697869 -1855.967682 -1866.636590 -1717.956490
58065    gdb_58066              CC(C)C(C#N)(C#N)N       1.82779    1.471220    1.277110   3.8799   76.35 -0.2933 -0.0170  0.2763  1143.8904  0.145805 -398.146858 -398.136619 -398.135675 -398.181578  36.877 -1764.672025 -1774.244674 -1784.320586 -1643.221423
58066    gdb_58067              CC(C)C(C#C)(C#C)O       1.81635    1.459030    1.258630   1.0355   83.03 -0.2668  0.0110  0.2778  1177.6793  0.153791 -385.817241 -385.806469 -385.805525 -385.852187  40.111 -1867.313672 -1877.441667 -1888.110575 -1739.987703
58067    gdb_58068              CC(C)C(O)(C#C)C#N       1.80947    1.667780    1.102030   3.2937   78.18 -0.2936 -0.0095  0.2840  1174.7145  0.143462 -401.922772 -401.912331 -401.911387 -401.957625  38.059 -1784.931153 -1794.377673 -1804.453585 -1663.924200
58068    gdb_58069              CC(C)C(C#N)(C#N)O       1.84066    1.476090    1.287860   4.6014   72.69 -0.3241 -0.0339  0.2901  1124.4798  0.132713 -418.022690 -418.012525 -418.011581 -418.057379  36.239 -1699.026426 -1707.756958 -1717.239874 -1584.293935
58069    gdb_58070              CC(N)C(C)(C#N)C#N       1.83545    1.453490    1.292660   5.3776   76.25 -0.2643 -0.0035  0.2609  1142.2022  0.145979 -398.148248 -398.138000 -398.137056 -398.182959  36.897 -1765.544262 -1775.111264 -1785.187176 -1644.088013
58070    gdb_58071              CC(N)C(N)(C#C)C#N       1.78071    1.695450    1.122990   4.8722   77.87 -0.2557  0.0045  0.2602  1158.4727  0.145740 -398.087653 -398.077389 -398.076445 -398.122089  38.117 -1727.520354 -1737.077316 -1747.153228 -1605.891540
58071    gdb_58072              CC(N)C(N)(C#N)C#N       1.77650    1.718610    1.131450   5.6064   72.83 -0.2744 -0.0176  0.2567  1133.1125  0.135252 -414.190837 -414.180879 -414.179935 -414.225126  36.221 -1643.665072 -1652.524871 -1662.007787 -1528.321387
58072    gdb_58073              CC(N)C(O)(C#C)C#N       1.81430    1.717490    1.120770   4.4190   74.49 -0.2720 -0.0024  0.2695  1138.7152  0.133330 -417.970979 -417.961069 -417.960125 -418.005216  36.690 -1666.577308 -1675.467855 -1684.950771 -1551.561183
58073    gdb_58074              CC(N)C(O)(C#N)C#N       1.81241    1.736740    1.129050   5.8410   69.47 -0.2937 -0.0250  0.2686  1113.7883  0.122759 -434.073407 -434.063801 -434.062857 -434.107541  34.773 -1582.247628 -1590.439758 -1599.329678 -1473.544244
58074    gdb_58075              CC(O)C(C)(C#C)C#C       1.81951    1.457460    1.268110   0.9480   82.93 -0.2555  0.0267  0.2821  1167.7480  0.154333 -385.821935 -385.811338 -385.810394 -385.856620  39.842 -1870.259199 -1880.497008 -1891.165916 -1742.769451
58075    gdb_58076              CC(O)C(C)(C#C)C#N       1.77944    1.659900    1.119080   4.6862   77.79 -0.2839  0.0148  0.2987  1166.9938  0.143499 -401.924366 -401.913778 -401.912834 -401.959398  38.224 -1785.931402 -1795.285679 -1805.361591 -1665.036773
58076    gdb_58077              CC(O)C(C)(C#N)C#N       1.84158    1.471690    1.292150   3.0295   72.68 -0.3040 -0.0127  0.2912  1117.8088  0.133399 -418.033015 -418.022991 -418.022047 -418.067561  35.933 -1705.505456 -1714.324468 -1723.807384 -1590.683232
58077    gdb_58078              CC(O)C(N)(C#C)C#N       1.80641    1.684140    1.118260   5.0682   74.81 -0.2742 -0.0045  0.2697  1142.7975  0.133215 -417.969654 -417.959597 -417.958653 -418.004021  37.093 -1665.745858 -1674.544162 -1684.027078 -1550.811310
58078    gdb_58079              CC(O)C(N)(C#N)C#N       1.81800    1.680830    1.123340   4.4842   69.69 -0.2938 -0.0196  0.2742  1121.1523  0.122405 -434.071491 -434.061490 -434.060546 -434.106175  35.533 -1581.045321 -1588.989585 -1597.879505 -1472.687067
58079    gdb_58080              CC(O)C(O)(C#C)C#C       1.86966    1.460020    1.287790   1.8147   76.22 -0.2656  0.0048  0.2703  1129.0673  0.130249 -421.742902 -421.732414 -421.731470 -421.777634  38.808 -1684.332047 -1692.860522 -1702.343438 -1569.986730
58080    gdb_58081              CC(O)C(O)(C#C)C#N       1.83605    1.711590    1.125120   5.1175   70.85 -0.2897 -0.0069  0.2828  1120.8011  0.120070 -437.847378 -437.837354 -437.836410 -437.881794  36.458 -1601.287506 -1609.217965 -1618.107885 -1493.121270
58081    gdb_58082              CC(O)C(O)(C#N)C#N       1.90091    1.482630    1.304730   3.4271   66.11 -0.3082 -0.0363  0.2719  1079.0965  0.109381 -453.949692 -453.939888 -453.938943 -453.984085  34.817 -1516.886291 -1524.065621 -1532.361918 -1415.082996
58082    gdb_58083              CN(C)C(C)(C#C)C#N       1.79426    1.691840    1.142880   3.9835   81.93 -0.2312  0.0032  0.2344  1172.7075  0.155495 -382.022779 -382.012297 -382.011353 -382.057545  38.319 -1835.415507 -1845.724852 -1856.393760 -1707.616396
58083    gdb_58084              CC(C#N)(C#N)N(C)C       1.84958    1.510660    1.318850   4.1595   76.67 -0.2575 -0.0134  0.2441  1123.3992  0.145329 -398.130091 -398.119947 -398.119003 -398.164722  36.267 -1754.150581 -1763.782844 -1773.858756 -1632.644131
58084    gdb_58085             CC(C)C(C)(C)C(=O)C       2.14097    1.257710    1.120200   2.4015   88.31 -0.2361 -0.0084  0.2277  1318.9434  0.224956 -389.524486 -389.512909 -389.511965 -389.560650  43.277 -2310.088415 -2325.042582 -2339.269466 -2143.413867
58085    gdb_58086             CC(C)C(C)(C)C(=O)N       2.09226    1.274980    1.185200   3.2038   84.89 -0.2378  0.0370  0.2749  1270.7394  0.214739 -405.597686 -405.586170 -405.585226 -405.634037  42.861 -2207.417902 -2221.521167 -2235.155055 -2047.238072
58086    gdb_58087     CC(C)C(C)([NH3+])C([O-])=O       2.09159    1.351070    1.174320   4.7777   77.40 -0.2489  0.0199  0.2688  1219.2192  0.192467 -441.529598 -441.518967 -441.518023 -441.565049  39.694 -2028.358837 -2041.239714 -2053.687610 -1880.729187
58087    gdb_58088             CC(C)C(C)(O)C(C)=O       2.16780    1.276080    1.163560   1.7160   81.44 -0.2323 -0.0137  0.2187  1264.3201  0.200980 -425.457269 -425.445811 -425.444867 -425.493393  42.230 -2131.575909 -2144.827017 -2157.867909 -1977.991199
58088    gdb_58089             CC(C)C(C)(O)C(N)=O       2.17847    1.305850    1.188490   2.3970   77.86 -0.2327  0.0322  0.2649  1222.7331  0.191374 -441.533295 -441.522272 -441.521328 -441.568787  41.296 -2030.678737 -2043.313631 -2055.761527 -1883.074815
58089    gdb_58090     CC([NH3+])C(C)(C)C([O-])=O       2.17642    1.399660    1.095920   6.1394   77.67 -0.2433  0.0341  0.2774  1224.4944  0.193004 -441.531654 -441.521384 -441.520440 -441.566228  39.080 -2029.648995 -2042.756403 -2055.204299 -1881.469020
58090    gdb_58091     CC([NH3+])C(C)(N)C([O-])=O       2.21679    1.411100    1.102560   5.2647   74.29 -0.2395  0.0293  0.2688  1198.1999  0.181971 -457.580640 -457.570344 -457.569400 -457.615284  38.706 -1911.783980 -1923.985892 -1935.840792 -1770.025304
58091    gdb_58092     CC([NH3+])C(C)(O)C([O-])=O       2.17942    1.372400    1.233920   4.9404   70.29 -0.2551  0.0202  0.2752  1151.0227  0.169339 -477.464236 -477.454149 -477.453205 -477.498849  37.881 -1851.010360 -1862.454870 -1873.716774 -1715.969796
58092    gdb_58093             CC(O)C(C)(C)C(C)=O       2.03967    1.331500    1.175770   3.4786   81.41 -0.2336 -0.0058  0.2278  1250.7339  0.201356 -425.453015 -425.441652 -425.440707 -425.489046  42.144 -2128.906486 -2142.217207 -2155.257472 -1975.263418
58093    gdb_58094             CC(O)C(C)(C)C(N)=O       2.16422    1.307350    1.176450   2.4559   77.90 -0.2384  0.0348  0.2732  1217.2829  0.190781 -441.527101 -441.515641 -441.514697 -441.563615  41.936 -2026.791947 -2039.152619 -2051.600515 -1879.829339
58094    gdb_58095     CC(O)C(C)([NH3+])C([O-])=O       2.28162    1.403990    1.109120   4.7253   70.59 -0.2515  0.0072  0.2587  1176.4949  0.169601 -477.464906 -477.454996 -477.454052 -477.499155  37.462 -1851.430792 -1862.986370 -1874.248274 -1716.161814
58095    gdb_58096             CC(O)C(C)(O)C(C)=O       2.19845    1.317860    1.197540   2.2656   74.47 -0.2395 -0.0125  0.2270  1197.8663  0.177653 -461.388758 -461.377663 -461.376719 -461.424594  40.728 -1952.251408 -1963.952568 -1975.807468 -1811.600913
58096    gdb_58097             CC(O)C(C)(O)C(N)=O       2.20450    1.351910    1.229330   2.8141   70.81 -0.2391  0.0360  0.2751  1154.8736  0.167910 -477.464890 -477.454175 -477.453231 -477.500007  39.998 -1851.420751 -1862.471185 -1873.733089 -1716.696452
58097    gdb_58098      C[NH+](C)C(C)(C)C([O-])=O       2.17787    1.371230    1.228590   4.6798   77.87 -0.2380  0.0211  0.2591  1188.1023  0.192112 -441.513557 -441.503191 -441.502247 -441.548032  39.071 -2018.292965 -2031.340132 -2043.788028 -1870.050866
58098    gdb_58099              CC(C)C(C)(C)C(C)C       2.05708    1.177580    1.055090   0.0834   98.31 -0.2882  0.0731  0.3613  1437.9328  0.272392 -354.770530 -354.758260 -354.757316 -354.807308  46.861 -2600.473852 -2618.547994 -2635.146862 -2407.698695
58099    gdb_58100              CC(C)C(C)(C)C(C)O       2.09986    1.204040    1.067670   1.4192   91.36 -0.2604  0.0679  0.3283  1377.5636  0.248776 -390.700766 -390.688802 -390.687858 -390.736689  45.722 -2420.363081 -2436.851508 -2452.264384 -2240.166342
58100    gdb_58101              CC(C)C(C)(C(C)C)O       2.11799    1.210070    1.069670   1.3748   91.34 -0.2571  0.0654  0.3224  1384.2134  0.248748 -390.705719 -390.693785 -390.692841 -390.741559  45.688 -2423.471133 -2439.978385 -2455.391261 -2243.222311
58101    gdb_58102              CC(C)C(C)(O)C(C)O       2.19853    1.189110    1.118250   2.2426   84.59 -0.2520  0.0636  0.3157  1330.1919  0.225414 -426.638214 -426.626627 -426.625683 -426.674072  44.128 -2244.777906 -2259.725170 -2273.952054 -2077.655316
58102    gdb_58103              CC(O)C(C)(C)C(C)O       2.14022    1.171600    1.119980   2.6423   84.16 -0.2506  0.0651  0.3157  1332.8319  0.225221 -426.631337 -426.619688 -426.618744 -426.666842  44.506 -2240.462526 -2255.370885 -2269.597769 -2073.118426
58103    gdb_58104              CC(O)C(C)(O)C(C)O       1.95291    1.359840    1.203250   1.9816   77.14 -0.2420  0.0584  0.3004  1233.3469  0.202068 -462.566022 -462.554781 -462.553837 -462.601278  42.745 -2063.143543 -2076.530192 -2089.571085 -1908.758131
58104    gdb_58105              CC(C)C(C)(C)C1CC1       2.32616    1.229020    1.015890   0.0966   95.02 -0.2683  0.0788  0.3471  1379.4262  0.250384 -353.551924 -353.540887 -353.539943 -353.587253  42.987 -2463.639240 -2480.709994 -2496.122870 -2283.325783
58105    gdb_58106              CC(C)C(C)(C)C1CO1       2.34884    1.273040    1.042160   1.6370   88.09 -0.2619  0.0780  0.3399  1318.2496  0.226297 -389.477929 -389.467052 -389.466108 -389.513154  41.330 -2280.873478 -2296.266902 -2310.493786 -2113.609699
58106    gdb_58107              CC(C)C(C)(O)C1CC1       2.46684    1.148290    1.052730   1.3943   88.30 -0.2560  0.0741  0.3301  1351.8618  0.226620 -389.482526 -389.471580 -389.470636 -389.518119  41.942 -2283.758137 -2299.108262 -2313.335146 -2116.725281
58107    gdb_58108              CC(C)C(C)(O)C1CO1       2.47482    1.321080    1.064210   1.6400   81.07 -0.2602  0.0785  0.3387  1257.6639  0.203133 -425.413694 -425.403309 -425.402365 -425.448289  39.653 -2104.232205 -2118.156629 -2131.197522 -1949.688033
58108    gdb_58109              CC(O)C(C)(C)C1CC1       2.33318    1.207880    1.064150   1.3713   88.16 -0.2604  0.0715  0.3319  1324.0689  0.226566 -389.481448 -389.470503 -389.469558 -389.516772  41.971 -2283.081682 -2298.432435 -2312.658692 -2115.880027
58109    gdb_58110              CC(O)C(C)(C)C1CO1       2.38006    1.290060    1.054950   1.0294   80.91 -0.2598  0.0689  0.3287  1262.0500  0.202806 -425.407305 -425.396688 -425.395744 -425.442173  40.147 -2100.223050 -2114.001892 -2127.042784 -1945.850188
58110    gdb_58111              CC(O)C(C)(C)N1CC1       2.38997    1.230290    1.111550   0.9632   85.19 -0.2249  0.0724  0.2973  1278.3432  0.214294 -405.518334 -405.507443 -405.506499 -405.553952  41.247 -2157.623808 -2172.119266 -2185.753154 -1996.984014
58111    gdb_58112              CC(O)C(C)(O)C1CC1       2.47530    1.179960    1.085040   0.5764   81.28 -0.2480  0.0668  0.3148  1289.6462  0.202818 -425.414836 -425.404148 -425.403203 -425.449836  40.798 -2104.948820 -2118.683110 -2131.723374 -1950.658790
58112    gdb_58113              CC(O)C(C)(O)C1CN1       2.52296    1.180820    1.093150   2.5032   77.60 -0.2388  0.0524  0.2912  1262.5137  0.191774 -441.453885 -441.443324 -441.442380 -441.488882  39.750 -1980.848248 -1993.773051 -2006.220947 -1832.933709
58113    gdb_58114              CC(O)C(C)(O)C1CO1       2.54074    1.201450    1.117550   1.7943   73.97 -0.2477  0.0681  0.3158  1230.5129  0.179419 -461.341964 -461.331743 -461.330799 -461.376517  38.569 -1922.887751 -1935.137355 -1946.992255 -1781.432163
58114    gdb_58115               CC(C)C(C)(C)CC#C       2.82378    0.990180    0.894830   0.6956   94.58 -0.2576  0.0516  0.3093  1467.8044  0.225175 -352.335431 -352.323917 -352.322973 -352.371474  43.678 -2328.130554 -2343.124881 -2357.351765 -2161.636101
58115    gdb_58116               CC(C)C(C)(C)CC#N       2.82423    0.996670    0.899980   4.1197   89.22 -0.3089  0.0332  0.3421  1435.0866  0.214995 -368.444988 -368.433836 -368.432892 -368.480937  41.541 -2248.274386 -2262.606691 -2276.240579 -2088.098321
58116    gdb_58117               CC(C)C(C)(O)CC#C       2.93141    1.016680    0.906950   1.5296   87.62 -0.2561  0.0452  0.3013  1416.1828  0.201209 -388.265534 -388.254155 -388.253211 -388.301432  42.682 -2147.936324 -2161.237632 -2174.278524 -1994.465820
58117    gdb_58118               CC(C)C(C)(O)CC#N       2.92076    1.011010    0.913310   4.8902   82.43 -0.2814  0.0284  0.3098  1388.3715  0.191054 -404.375075 -404.364149 -404.363205 -404.410543  40.492 -2068.070116 -2080.766506 -2093.214402 -1920.707158
58118    gdb_58119               CC(O)C(C)(C)CC#C       2.87317    1.006890    0.910430   1.6063   87.33 -0.2542  0.0536  0.3078  1409.2658  0.201462 -388.266201 -388.254942 -388.253998 -388.301696  42.575 -2148.354873 -2161.731482 -2174.772374 -1994.631483
58119    gdb_58120               CC(O)C(C)(C)CC#N       2.86991    1.015110    0.916550   4.3513   82.08 -0.2795  0.0354  0.3149  1376.0376  0.191313 -404.375911 -404.365032 -404.364088 -404.411258  40.405 -2068.594714 -2081.320596 -2093.768492 -1921.155827
58120    gdb_58121               CC(O)C(C)(O)CC#C       3.01969    1.025170    0.934350   1.4111   80.42 -0.2606  0.0438  0.3044  1351.3034  0.177771 -424.198390 -424.187379 -424.186434 -424.233767  41.321 -1969.469627 -1981.224126 -1993.078398 -1828.787129
58121    gdb_58122               CC(O)C(C)(O)CC#N       2.96885    1.023040    0.925560   4.5746   75.29 -0.2684  0.0287  0.2971  1334.2125  0.167359 -440.303917 -440.293189 -440.292245 -440.339225  39.371 -1887.084598 -1898.127501 -1909.389405 -1752.736176
58122    gdb_58123               CC(C)C(C)(C)CC=O       2.72856    0.958870    0.876510   2.7448   89.25 -0.2453 -0.0222  0.2231  1487.6845  0.225249 -389.510368 -389.498910 -389.497965 -389.547222  42.364 -2301.229243 -2316.258083 -2330.484340 -2134.987676
58123    gdb_58124               CC(C)C(C)(C)NC=O       2.72062    1.069870    0.956200   3.7031   86.09 -0.2449  0.0319  0.2767  1383.7104  0.215082 -405.588312 -405.577249 -405.576304 -405.623552  41.656 -2201.535633 -2215.923159 -2229.556420 -2040.658640
58124    gdb_58125               CC(C)C(C)(C)OC=O       2.58514    1.038670    0.915210   4.2695   82.92 -0.2660  0.0125  0.2785  1416.1716  0.201721 -425.463872 -425.452717 -425.451772 -425.499700  40.886 -2135.719351 -2149.160594 -2162.200859 -1981.948898
58125    gdb_58126               CC(C)C(C)(O)CC=O       2.75453    0.965910    0.863560   3.2938   82.23 -0.2406 -0.0191  0.2215  1461.0553  0.201234 -425.443954 -425.432662 -425.431717 -425.480319  41.391 -2123.220627 -2136.575901 -2149.616166 -1969.787147
58126    gdb_58127               CC(O)C(C)(C)CC=O       2.71784    0.948480    0.874930   3.3216   82.17 -0.2457 -0.0215  0.2242  1449.3950  0.201445 -425.439900 -425.428583 -425.427639 -425.476387  41.344 -2120.676706 -2134.016292 -2147.057184 -1967.319781
58127    gdb_58128               CC(O)C(C)(C)NC=O       2.76679    1.077300    0.965270   3.3352   79.00 -0.2477  0.0275  0.2753  1329.1951  0.191145 -441.515720 -441.504740 -441.503795 -441.551142  40.641 -2019.650267 -2032.312143 -2044.759412 -1872.002419
58128    gdb_58129               CC(O)C(C)(C)OC=N       2.63553    1.053390    0.922160   3.0898   80.65 -0.2574  0.0269  0.2843  1383.5956  0.190384 -441.488847 -441.477713 -441.476769 -441.524750  40.710 -2002.787217 -2015.352458 -2027.800354 -1855.441202
58129    gdb_58130               CC(O)C(C)(C)OC=O       2.64251    1.046230    0.918280   3.7420   75.72 -0.2672  0.0092  0.2764  1362.2601  0.178139 -461.391928 -461.380975 -461.380031 -461.427547  39.743 -1954.240611 -1966.030878 -1977.885778 -1813.453947
58130    gdb_58131               CC(O)C(C)(O)CC=O       2.79509    0.979850    0.876870   3.2913   75.13 -0.2404 -0.0199  0.2204  1404.7757  0.177451 -461.371678 -461.360558 -461.359614 -461.407913  40.314 -1941.533554 -1953.219026 -1965.073926 -1801.133435
58131    gdb_58132              CC(C)C(C)(C=O)C#C       1.78403    1.494250    1.175880   2.1670   84.62 -0.2493 -0.0314  0.2179  1219.7964  0.177807 -387.072511 -387.061573 -387.060629 -387.108184  40.064 -2027.155274 -2038.956209 -2050.811109 -1886.914543
58132    gdb_58133              CC(C)C(C)(C=O)C#N       1.76303    1.583090    1.144420   3.4233   79.42 -0.2740 -0.0525  0.2215  1198.1654  0.167562 -403.178910 -403.168340 -403.167396 -403.214178  37.986 -1945.317433 -1956.460110 -1967.722014 -1811.199934
58133    gdb_58134              CC(C)C(O)(C=O)C#C       1.90868    1.379960    1.323360   2.8382   77.95 -0.2526 -0.0412  0.2114  1155.9226  0.153689 -422.997102 -422.986247 -422.985302 -423.032543  39.129 -1843.502215 -1853.577500 -1864.245780 -1716.230840
58134    gdb_58135              CC(C)C(O)(C=O)C#N       1.81010    1.452020    1.339850   4.4177   72.25 -0.2757 -0.0513  0.2244  1130.2641  0.143283 -439.102141 -439.091682 -439.090738 -439.137420  37.042 -1760.810962 -1770.245560 -1780.321472 -1639.815304
58135    gdb_58136              CC(O)C(C)(C=O)C#C       1.99880    1.409610    1.267240   2.3696   77.73 -0.2552 -0.0433  0.2118  1147.3604  0.154877 -423.004699 -422.994343 -422.993399 -423.039386  38.235 -1848.269401 -1858.657813 -1869.326721 -1720.524884
58136    gdb_58137              CC(O)C(C)(C=O)C#N       1.81612    1.616560    1.152740   3.7298   72.74 -0.2769 -0.0532  0.2237  1147.3686  0.143696 -439.104361 -439.093912 -439.092968 -439.139549  36.951 -1762.204032 -1771.644905 -1781.720817 -1641.151271
58137    gdb_58138              CC(O)C(O)(C=O)C#C       1.71263    1.609520    1.320560   2.7762   71.02 -0.2523 -0.0525  0.1998  1103.6927  0.130570 -458.927788 -458.917389 -458.916445 -458.962878  37.276 -1663.673824 -1672.257519 -1681.740435 -1549.297131
58138    gdb_58139              CC(O)C(O)(C=O)C#N       1.89962    1.448340    1.352270   4.4285   65.36 -0.2726 -0.0504  0.2222  1084.6018  0.119425 -475.026986 -475.016676 -475.015732 -475.062388  35.912 -1577.317290 -1585.067654 -1593.957574 -1469.513754
58139    gdb_58140              CN(C)C(C)(C=O)C#C       1.95640    1.417270    1.321460   1.7975   81.93 -0.2050 -0.0316  0.1735  1158.3329  0.165957 -403.098622 -403.087803 -403.086859 -403.133927  39.194 -1894.935990 -1905.922418 -1917.184322 -1760.841710
58140    gdb_58141              CN(C)C(C)(C=O)C#N       1.81739    1.666630    1.116030   3.8297   76.74 -0.2414 -0.0550  0.1864  1172.2018  0.155306 -419.206572 -419.195961 -419.195017 -419.242127  37.307 -1814.071416 -1824.299185 -1834.968093 -1686.511386
58141    gdb_58142              CC(C)C(C)(C=O)C=O       1.77551    1.533400    1.123280   2.0375   79.49 -0.2543 -0.0608  0.1935  1222.0829  0.177671 -424.252155 -424.241161 -424.240217 -424.288424  38.898 -2003.207648 -2014.972815 -2026.827715 -1863.084889
58142    gdb_58143              CC(C)C(C=O)(C=O)O       1.78473    1.567670    1.241290   3.5022   72.48 -0.2529 -0.0638  0.1891  1148.1583  0.153368 -460.176781 -460.165964 -460.165020 -460.212682  38.003 -1819.576552 -1829.675054 -1840.343962 -1692.337807
58143    gdb_58144              CC(O)C(C)(C=O)C=O       1.80044    1.548810    1.141160   2.8843   72.48 -0.2572 -0.0616  0.1955  1174.1027  0.154012 -460.179282 -460.168488 -460.167544 -460.215598  37.747 -1821.145952 -1831.258887 -1841.927795 -1694.167623
58144    gdb_58145              CC(O)C(O)(C=O)C=O       1.84408    1.579070    1.248370   4.4107   65.57 -0.2614 -0.0642  0.1971  1100.7507  0.130085 -496.102565 -496.092155 -496.091211 -496.138108  36.478 -1636.672111 -1645.248277 -1654.731193 -1522.323656
58145    gdb_58146              CC(C=O)(C=O)N(C)C       2.04845    1.360200    1.277420   2.2554   76.21 -0.2144 -0.0423  0.1721  1163.0490  0.166150 -440.279543 -440.268853 -440.267909 -440.315036  37.918 -1871.789694 -1882.856442 -1894.118346 -1737.557361
58146    gdb_58147                CC(O)C(N)=NCC#C       3.19632    0.882920    0.876360   1.8344   79.21 -0.2329  0.0261  0.2590  1433.1796  0.156777 -419.175975 -419.165573 -419.164629 -419.211607  38.172 -1794.871523 -1805.230441 -1815.899349 -1667.359811
58147    gdb_58148                CC(O)C(N)=NCC#N       3.12677    0.938430    0.831790   2.2645   74.51 -0.2499  0.0100  0.2599  1412.2926  0.146385 -435.284748 -435.274707 -435.273763 -435.320372  36.144 -1714.523388 -1724.219657 -1734.295569 -1593.384030
58148    gdb_58149                CC(C#CC#N)N(C)C       3.59322    0.717760    0.667110   5.4801   90.87 -0.2284 -0.0406  0.1878  1717.1606  0.157140 -382.043085 -382.032679 -382.031735 -382.078805  36.744 -1848.157705 -1858.514741 -1869.183649 -1720.957238
58149    gdb_58150                CC(C)C(C)C#CC#C       3.30414    0.741830    0.627810   1.2353  101.94 -0.2392 -0.0081  0.2311  1804.9060  0.178883 -349.916166 -349.905204 -349.904260 -349.952355  40.069 -2065.723232 -2077.509734 -2089.364634 -1926.062319
58150    gdb_58151                CC(C)C(C)C#CC#N       3.29926    0.740240    0.626530   5.4423   94.39 -0.2803 -0.0348  0.2455  1772.6029  0.168847 -366.017363 -366.006812 -366.005868 -366.053420  37.688 -1980.621089 -1991.776317 -2003.038221 -1847.254719
58151    gdb_58152                CC(C)C(O)C#CC#C       3.70874    0.706510    0.658410   1.2693   94.27 -0.2476 -0.0244  0.2232  1747.4548  0.155311 -385.839529 -385.828802 -385.827857 -385.875377  38.850 -1881.299592 -1891.455826 -1902.124106 -1754.539637
58152    gdb_58153                CC(C)C(O)C#CC#N       3.44286    0.737800    0.628760   4.3652   87.00 -0.2865 -0.0502  0.2364  1729.3918  0.145168 -401.939284 -401.928974 -401.928030 -401.975066  36.511 -1795.292581 -1804.821306 -1814.897218 -1674.868584
58153    gdb_58154                CC(O)C(C)C#CC#C       2.59560    0.846740    0.741800   1.0402   93.79 -0.2463 -0.0175  0.2288  1602.1463  0.155553 -385.844985 -385.834394 -385.833450 -385.880650  38.642 -1884.723282 -1894.964856 -1905.633764 -1757.848492
58154    gdb_58155                CC(O)C(C)C#CC#N       3.40428    0.744260    0.630900   6.4698   87.30 -0.2755 -0.0339  0.2416  1725.0946  0.145160 -401.941582 -401.931240 -401.930296 -401.977446  36.569 -1796.734597 -1806.243241 -1816.319153 -1676.362056
58155    gdb_58156                CC(O)C(O)C#CC#C       3.55793    0.742330    0.634250   0.5841   87.55 -0.2444 -0.0237  0.2207  1714.7665  0.131514 -421.763219 -421.752663 -421.751719 -421.798992  37.819 -1697.081148 -1705.566952 -1715.049868 -1583.389067
58156    gdb_58157                CC(O)C(O)C#CC#N       3.55612    0.741430    0.633310   5.0768   80.08 -0.2748 -0.0495  0.2254  1681.8651  0.121508 -437.862683 -437.852588 -437.851644 -437.898235  35.385 -1610.891532 -1618.777437 -1627.667357 -1503.438145
58157    gdb_58158                CC(C#CC=O)N(C)C       3.23854    0.729550    0.663570   3.9434   88.04 -0.2192 -0.0587  0.1605  1747.8872  0.167275 -403.108642 -403.097660 -403.096716 -403.145862  37.740 -1901.223631 -1912.107774 -1923.369678 -1768.331030
58158    gdb_58159                CC(C)C(C)C#CC=O       3.30397    0.702840    0.602730   4.0010   91.57 -0.2621 -0.0570  0.2051  1858.9741  0.178959 -387.082124 -387.070954 -387.070010 -387.120431  38.670 -2033.187518 -2044.842871 -2056.697771 -1894.599646
58159    gdb_58160                CC(C)C(O)C#CC=O       3.26852    0.717400    0.620860   3.0065   84.40 -0.2704 -0.0660  0.2044  1788.1317  0.155238 -423.005535 -422.994612 -422.993668 -423.042855  37.566 -1848.793999 -1858.826613 -1869.495521 -1722.701713
58160    gdb_58161                CC(O)C(C)C#CC=O       3.39825    0.706250    0.606600   4.5229   84.39 -0.2603 -0.0552  0.2051  1810.2402  0.155217 -423.006743 -422.995758 -422.994814 -423.044678  37.595 -1849.552030 -1859.545738 -1870.214646 -1723.845662
58161    gdb_58162                CC(O)C(O)C#CC=O       3.40735    0.717990    0.621080   3.4802   77.50 -0.2659 -0.0649  0.2010  1744.4500  0.131485 -458.929299 -458.918550 -458.917606 -458.966396  36.509 -1664.621990 -1672.986057 -1682.468973 -1551.504707
58162    gdb_58163              CC(C)C(C)C(=O)C#C       2.64125    1.034850    0.897540   2.6066   85.98 -0.2596 -0.0568  0.2028  1413.5322  0.178494 -387.080540 -387.069659 -387.068715 -387.116782  39.346 -2032.193544 -2044.030246 -2055.885146 -1892.309865
58163    gdb_58164              CC(C)C(C)C(=O)C#N       2.67377    1.036260    0.887130   3.7133   80.53 -0.2902 -0.0844  0.2058  1393.0060  0.167948 -403.181409 -403.170828 -403.169884 -403.217399  37.556 -1946.885578 -1958.021353 -1969.283257 -1813.221141
58164    gdb_58165              CC(C)C(O)C(=O)C#C       2.23537    1.215930    0.990440   3.0224   79.07 -0.2703 -0.0722  0.1981  1288.4283  0.155058 -423.011836 -423.001404 -423.000460 -423.047450  37.657 -1852.747933 -1863.088654 -1873.757562 -1725.585117
58165    gdb_58166              CC(C)C(O)C(=O)C#N       2.21803    1.292800    0.914300   2.3306   74.28 -0.2869 -0.1017  0.1852  1287.3188  0.144353 -439.106391 -439.096171 -439.095227 -439.142194  36.116 -1763.477875 -1773.062448 -1783.138360 -1642.811032
58166    gdb_58167              CC(C)N(C)C(=N)C#N       2.92823    1.065630    0.911340   3.4276   84.02 -0.2357 -0.0379  0.1979  1353.7035  0.169479 -399.346408 -399.335862 -399.334918 -399.382335  37.416 -1889.548826 -1900.705936 -1911.967840 -1755.484665
58167    gdb_58168              CC(C)N(C)C(=O)C#C       2.94860    1.042240    0.918860   3.5207   84.75 -0.2413 -0.0223  0.2189  1368.7712  0.167623 -403.144652 -403.133841 -403.132897 -403.181218  38.359 -1923.820230 -1934.811677 -1946.073581 -1790.517238
58168    gdb_58169              CC(C)N(C)C(=O)C#N       2.93944    1.045640    0.922060   5.3369   79.14 -0.2654 -0.0464  0.2190  1341.5718  0.157257 -419.247758 -419.237296 -419.236352 -419.284026  36.448 -1839.916001 -1850.237269 -1860.906177 -1712.803386
58169    gdb_58170              CC(N(C)C)C(=O)C#C       2.08827    1.322580    1.008610   2.7105   82.81 -0.2153 -0.0554  0.1599  1284.2620  0.166647 -403.109342 -403.098480 -403.097536 -403.146078  38.492 -1901.662887 -1912.622332 -1923.884236 -1768.466572
58170    gdb_58171              CC(N(C)C)C(=O)C#N       2.06403    1.358560    1.017870   4.3561   77.86 -0.2333 -0.0818  0.1515  1252.5297  0.156082 -419.211342 -419.200761 -419.199817 -419.247688  36.731 -1817.064634 -1827.311228 -1837.980136 -1690.000964
58171    gdb_58172              CC(O)C(C)C(=O)C#C       2.63172    1.099820    0.999170   3.5032   78.91 -0.2592 -0.0702  0.1890  1292.2503  0.155660 -423.011320 -423.001020 -423.000075 -423.046690  37.458 -1852.424138 -1862.847690 -1873.515971 -1725.108210
58172    gdb_58173              CC(O)C(C)C(=O)C#N       2.16910    1.296590    0.967680   4.6653   73.46 -0.2825 -0.0825  0.2000  1266.6534  0.144249 -439.108034 -439.097628 -439.096684 -439.144033  36.409 -1764.508872 -1773.976728 -1784.052640 -1643.965021
58173    gdb_58174              CC(O)C(O)C(=O)C#C       2.24327    1.342440    0.918660   2.8969   72.64 -0.2575 -0.0718  0.1857  1258.6874  0.131459 -458.935178 -458.925011 -458.924067 -458.970628  36.497 -1668.311115 -1677.040393 -1686.523309 -1554.160325
58174    gdb_58175              CC(O)C(O)C(=O)C#N       2.24264    1.359020    0.931120   3.0774   67.49 -0.2766 -0.0990  0.1777  1227.2797  0.120852 -475.034179 -475.024312 -475.023368 -475.069319  34.789 -1581.830962 -1589.859312 -1598.749232 -1473.863019
58175    gdb_58176              CC(C)C(C)C(=O)C=O       2.36491    1.070080    0.951770   1.1786   79.50 -0.2476 -0.0941  0.1535  1379.4990  0.178630 -424.256279 -424.245461 -424.244517 -424.292703  38.278 -2005.795495 -2017.671103 -2029.526003 -1865.770000
58176    gdb_58177              CC(C)C(O)C(=O)C=O       2.06571    1.319380    0.981220   1.3971   72.94 -0.2600 -0.1074  0.1526  1273.3812  0.155111 -460.181916 -460.171491 -460.170547 -460.217675  36.880 -1822.798811 -1833.143297 -1843.812205 -1695.470960
58177    gdb_58178              CC(C)N(C)C(=N)C=O       3.04888    0.991080    0.862270   3.6084   82.95 -0.2258 -0.0667  0.1590  1423.9051  0.180203 -420.414730 -420.404025 -420.403080 -420.450827  38.021 -1944.349814 -1956.295703 -1968.149976 -1803.758933
58178    gdb_58179              CC(C)N(C)C(=O)C=O       2.71331    1.083260    0.916560   2.8111   78.28 -0.2471 -0.0703  0.1769  1356.3057  0.168030 -440.319181 -440.308500 -440.307555 -440.356072  37.154 -1896.662895 -1907.735292 -1918.996568 -1763.307820
58179    gdb_58180              CC(N(C)C)C(=O)C=O       2.52314    1.120760    0.957190   1.3317   77.24 -0.2200 -0.0954  0.1246  1329.0320  0.167028 -440.281610 -440.271052 -440.270108 -440.317546  37.133 -1873.086755 -1884.236335 -1895.498239 -1739.132408
58180    gdb_58181              CC(O)C(C)C(=O)C=O       2.00472    1.396840    1.023490   2.0158   72.60 -0.2504 -0.0954  0.1550  1243.8825  0.155125 -460.185770 -460.175230 -460.174285 -460.221852  36.983 -1825.217231 -1835.489553 -1846.157833 -1698.092065
58181    gdb_58182              CC(O)C(O)C(=O)C=O       2.06371    1.427360    1.006820   0.3834   65.91 -0.2612 -0.1077  0.1535  1202.6329  0.131722 -496.111508 -496.101414 -496.100470 -496.146915  35.503 -1642.283924 -1651.058383 -1660.541299 -1527.850128
58182    gdb_58183              CC(C)C(C)C(C)(C)C       2.10313    1.181900    0.943630   0.0872   98.77 -0.2889  0.0749  0.3638  1489.2097  0.272881 -354.766157 -354.754233 -354.753289 -354.802108  46.386 -2597.729755 -2616.021015 -2632.619883 -2404.435648
58183    gdb_58184              CC(C)C(C)C(C)(C)O       2.15017    1.206380    0.959600   1.2702   91.84 -0.2530  0.0691  0.3221  1433.5961  0.248726 -390.702996 -390.691154 -390.690210 -390.739212  45.467 -2421.762426 -2438.327409 -2453.740285 -2241.749547
58184    gdb_58185              CC(C)C(O)C(C)(C)C       2.20085    1.076700    1.055350   1.4383   91.47 -0.2562  0.0624  0.3187  1433.5898  0.248812 -390.703225 -390.691303 -390.690359 -390.739399  45.486 -2421.906126 -2438.420908 -2453.833784 -2241.866891
58185    gdb_58186              CC(C)C(O)C(C)(C)O       2.19662    1.223970    0.978660   0.3294   84.77 -0.2454  0.0650  0.3105  1381.2959  0.224621 -426.635495 -426.623666 -426.622722 -426.671584  44.635 -2243.071709 -2257.867116 -2272.094000 -2076.094074
58186    gdb_58187              CC(O)C(C)C(C)(C)C       2.14543    1.214360    0.968620   1.3514   91.70 -0.2558  0.0704  0.3262  1424.0912  0.248960 -390.699996 -390.688203 -390.687259 -390.736070  45.356 -2419.879899 -2436.475630 -2451.888506 -2239.777914
58187    gdb_58188              CC(O)C(C)C(C)(C)O       2.20524    1.237250    0.985820   2.7336   84.68 -0.2437  0.0615  0.3052  1367.7927  0.225842 -426.638801 -426.627495 -426.626551 -426.674419  43.455 -2245.146253 -2260.269848 -2274.496732 -2077.873062
58188    gdb_58189              CC(O)C(O)C(C)(C)C       2.18962    1.226250    0.984420   0.2259   84.68 -0.2478  0.0633  0.3110  1375.2748  0.224940 -426.631888 -426.620170 -426.619226 -426.668016  44.423 -2240.808284 -2255.673344 -2269.900228 -2073.855122
58189    gdb_58190              CC(O)C(O)C(C)(C)O       2.25396    1.250940    1.003350   1.9025   77.74 -0.2459  0.0594  0.3052  1317.9471  0.201784 -462.568145 -462.556903 -462.555959 -462.603704  42.566 -2064.475745 -2077.861767 -2090.902659 -1910.280468
58190    gdb_58191               CC(C(N)C#N)N(C)C       2.68716    1.030530    0.901320   4.7815   83.19 -0.2296  0.0266  0.2562  1402.3269  0.193068 -400.520118 -400.509255 -400.508311 -400.555669  39.607 -1998.210794 -2010.946089 -2023.393985 -1850.539729
58191    gdb_58192               CC(C(O)C#N)N(C)C       2.24047    1.248650    1.008890   4.7623   79.62 -0.2417  0.0250  0.2667  1288.2844  0.181082 -420.399498 -420.389153 -420.388209 -420.435015  37.868 -1934.791597 -1946.963389 -1958.818289 -1793.836760
58192    gdb_58193               CC(C)C(C)C(C)C#C       2.04692    1.114220    0.982370   0.4726   94.26 -0.2579  0.0554  0.3133  1444.8237  0.225579 -352.336368 -352.324758 -352.323814 -352.372905  43.250 -2328.718529 -2343.652616 -2357.879500 -2162.534066
58193    gdb_58194               CC(C)C(C)C(C)C#N       2.07335    1.099330    0.994770   3.8128   89.08 -0.3066  0.0380  0.3447  1421.4529  0.215378 -368.445844 -368.434535 -368.433591 -368.482665  41.149 -2248.811533 -2263.045320 -2276.679208 -2089.182656
58194    gdb_58195               CC(C)C(C)C(N)C#N       2.08683    1.105870    1.003850   4.4179   85.42 -0.2572  0.0247  0.2819  1390.2107  0.204439 -384.486150 -384.475000 -384.474056 -384.522535  40.754 -2125.499740 -2138.944120 -2151.985012 -1971.974643
58195    gdb_58196               CC(C)C(C)C(O)C#C       2.64590    0.983100    0.866390   1.2463   87.84 -0.2622  0.0317  0.2939  1475.0921  0.201855 -388.260645 -388.249222 -388.248278 -388.297092  42.125 -2144.868433 -2158.142130 -2171.183023 -1991.742431
58196    gdb_58197               CC(C)C(C)C(O)C#N       2.64753    0.986640    0.869200   3.4751   82.54 -0.2963  0.0117  0.3080  1446.1158  0.191675 -404.367626 -404.356613 -404.355668 -404.403770  39.999 -2063.395802 -2076.037598 -2088.484866 -1916.457039
58197    gdb_58198               CC(C)C(O)C(C)C#C       2.64482    1.003730    0.867990   1.7526   87.90 -0.2543  0.0507  0.3050  1469.5090  0.201656 -388.263062 -388.251544 -388.250599 -388.299489  42.296 -2146.385122 -2159.599206 -2172.639471 -1993.246570
58198    gdb_58199               CC(C)C(O)C(C)C#N       2.14286    1.113780    1.022100   3.0082   82.15 -0.2803  0.0295  0.3098  1365.5258  0.191758 -404.377000 -404.366042 -404.365098 -404.412998  39.862 -2069.278071 -2081.954380 -2094.402276 -1922.247692
58199    gdb_58200               CC(C)C(O)C(N)C#N       2.68007    1.005920    0.876220   5.5285   79.08 -0.2564  0.0212  0.2776  1416.9864  0.180489 -420.412077 -420.401038 -420.400094 -420.448322  39.801 -1942.685033 -1954.421334 -1966.276234 -1802.187023
58200    gdb_58201               CC(C)C(O)C(O)C#C       2.72765    1.000570    0.879330   0.2483   80.96 -0.2522  0.0290  0.2812  1424.7522  0.178116 -424.186738 -424.175447 -424.174503 -424.223284  40.999 -1962.157892 -1973.736688 -1985.591588 -1822.208952
58201    gdb_58202               CC(C)C(O)C(O)C#N       2.73487    0.999580    0.881900   4.0776   75.78 -0.2781  0.0089  0.2869  1398.6204  0.167978 -440.292909 -440.282082 -440.281138 -440.328973  38.835 -1880.176979 -1891.157759 -1902.419663 -1746.302954
58202    gdb_58203               CC(C)N(C)C(C)C#N       2.67232    1.040220    0.898880   4.2814   86.63 -0.2256  0.0353  0.2608  1423.2968  0.203639 -384.473357 -384.462368 -384.461424 -384.509176  40.309 -2117.472017 -2131.017426 -2144.058318 -1963.591750
58203    gdb_58204               CC(O)C(C)C(C)C#C       2.10816    1.055140    1.023330   1.8010   87.36 -0.2534  0.0555  0.3089  1405.8367  0.201881 -388.265646 -388.254284 -388.253340 -388.301784  42.121 -2148.006605 -2161.318581 -2174.359473 -1994.686704
58204    gdb_58205               CC(O)C(C)C(C)C#N       2.62519    1.000270    0.852980   3.7713   82.19 -0.2761  0.0326  0.3087  1437.8656  0.191782 -404.371249 -404.360239 -404.359295 -404.407171  40.090 -2065.669267 -2078.312946 -2090.760842 -1918.591197
58205    gdb_58206               CC(O)C(C)C(N)C#N       2.69706    1.076050    0.808850   1.3969   79.89 -0.2558  0.0170  0.2728  1421.9139  0.181820 -420.420817 -420.410430 -420.409485 -420.456088  38.417 -1948.169461 -1960.314898 -1972.169171 -1807.060258
58206    gdb_58207               CC(O)C(C)C(O)C#C       2.69577    1.080180    0.817090   2.3968   81.15 -0.2498  0.0201  0.2699  1424.8177  0.179092 -424.191454 -424.180749 -424.179805 -424.226930  39.990 -1965.117225 -1977.063741 -1988.918641 -1824.496850
58207    gdb_58208               CC(O)C(C)C(O)C#N       2.70513    1.092600    0.818680   5.6914   75.60 -0.2752  0.0269  0.3022  1393.4284  0.168758 -440.297778 -440.287485 -440.286541 -440.333069  37.828 -1883.232320 -1894.548190 -1905.810094 -1748.873231
58208    gdb_58209               CC(O)C(N)C(N)C#N       2.72971    1.081730    0.817770   2.4181   76.56 -0.2420  0.0244  0.2664  1395.6605  0.170813 -436.464851 -436.454508 -436.453564 -436.500072  38.112 -1827.197021 -1838.480888 -1849.742792 -1692.433816
58209    gdb_58210               CC(O)C(N)C(O)C#N       2.01462    1.337610    1.079350   4.2184   71.36 -0.2511  0.0165  0.2676  1220.7982  0.158185 -456.343482 -456.333323 -456.332379 -456.378499  37.334 -1763.307820 -1773.818596 -1784.487504 -1635.154167
58210    gdb_58211               CC(O)C(O)C(C)C#C       2.18589    1.073550    1.050090   0.3587   80.37 -0.2486  0.0456  0.2943  1347.6970  0.178484 -424.196113 -424.185089 -424.184145 -424.231859  40.680 -1968.040789 -1979.787130 -1991.642030 -1827.589842
58211    gdb_58212               CC(O)C(O)C(C)C#N       2.20501    1.086500    1.054960   3.8002   75.17 -0.2667  0.0298  0.2965  1318.8192  0.168149 -440.304211 -440.293494 -440.292550 -440.339883  38.679 -1887.269086 -1898.318891 -1909.580796 -1753.149077
58212    gdb_58213               CC(O)C(O)C(N)C#N       2.76319    1.090470    0.820910   2.8009   73.06 -0.2607  0.0136  0.2743  1373.9555  0.157862 -456.345337 -456.335061 -456.334117 -456.380564  37.430 -1764.471849 -1774.909206 -1785.578115 -1636.449973
58213    gdb_58214               CC(O)C(O)C(O)C#C       2.78882    1.029580    0.874690   1.8090   73.64 -0.2567  0.0193  0.2761  1363.0061  0.155089 -460.113967 -460.103216 -460.102272 -460.149646  39.308 -1780.160202 -1790.300120 -1800.969028 -1652.782150
58214    gdb_58215               CC(O)C(O)C(O)C#N       1.77604    1.635600    1.161150   1.8462   67.59 -0.2715  0.0046  0.2761  1137.3145  0.146072 -476.225655 -476.215957 -476.215013 -476.260043  35.884 -1701.641256 -1711.552760 -1721.628672 -1579.830464
58215    gdb_58216               CC(C)C(C)C(C)C=O       1.93755    1.198470    0.938280   2.5195   89.04 -0.2452 -0.0224  0.2228  1441.5746  0.225630 -389.512398 -389.500833 -389.499889 -389.549304  42.072 -2302.503086 -2317.464783 -2331.691667 -2136.294150
58216    gdb_58217               CC(C)C(C)C(O)C=O       2.73167    0.940540    0.849320   2.1909   82.92 -0.2690 -0.0374  0.2316  1493.0148  0.202413 -425.443579 -425.432530 -425.431586 -425.480208  40.237 -2122.985311 -2136.493070 -2149.533962 -1969.717493
58217    gdb_58218               CC(C)C(C)N(C)C=O       2.45593    1.030080    0.891240   3.9574   86.88 -0.2373  0.0339  0.2712  1461.6548  0.215229 -405.585415 -405.574119 -405.573175 -405.622058  40.746 -2199.717739 -2213.959056 -2227.592944 -2039.721142
58218    gdb_58219               CC(C)C(O)C(C)C=O       2.16302    1.090810    1.082950   2.6836   82.02 -0.2565 -0.0358  0.2207  1361.0876  0.202611 -425.447769 -425.436758 -425.435814 -425.483914  40.155 -2125.614574 -2139.146178 -2152.187070 -1972.043041
58219    gdb_58220               CC(C)C(O)C(O)C=O       2.86079    0.953870    0.856730   2.2057   75.91 -0.2610 -0.0359  0.2251  1442.4387  0.178831 -461.373464 -461.362690 -461.361746 -461.409480  38.994 -1942.654285 -1954.556876 -1966.411776 -1802.116742
58220    gdb_58221               CC(O)C(C)C(C)C=O       2.45109    0.959310    0.906850   3.4865   82.12 -0.2431 -0.0157  0.2273  1464.7669  0.201741 -425.442504 -425.431139 -425.430195 -425.479226  40.919 -2122.310739 -2135.620205 -2148.661097 -1969.101279
58221    gdb_58222               CC(O)C(C)C(O)C=O       2.67746    1.053510    0.825370   3.0689   76.22 -0.2513 -0.0477  0.2036  1423.4766  0.179635 -461.374413 -461.364136 -461.363192 -461.409748  38.117 -1943.249791 -1955.464254 -1967.319154 -1802.284914
58222    gdb_58223               CC(O)C(C)N(C)C=O       2.15285    1.166830    1.000220   2.8519   79.42 -0.2361  0.0280  0.2641  1333.3527  0.191788 -441.511143 -441.500121 -441.499177 -441.547457  39.520 -2016.778158 -2029.413679 -2041.861575 -1869.690048
58223    gdb_58224               CC(O)C(O)C(C)C=O       2.19303    1.113450    1.085910   2.3519   74.95 -0.2497 -0.0349  0.2148  1310.1247  0.179145 -461.376089 -461.365366 -461.364422 -461.411765  38.920 -1944.301496 -1956.236090 -1968.090990 -1803.550600
58224    gdb_58225               CC(O)C(O)C(O)C=O       2.29149    1.328540    0.967430   1.3763   68.98 -0.2633 -0.0241  0.2392  1242.6705  0.155748 -497.304717 -497.294490 -497.293546 -497.339848  37.303 -1763.181691 -1773.649796 -1784.318704 -1635.203740
58225    gdb_58226              CC(C)C(C)C1(C)CC1       2.25616    1.176930    1.000450   0.1286   95.29 -0.2604  0.0805  0.3409  1415.4003  0.250240 -353.558073 -353.546956 -353.546011 -353.593406  42.926 -2467.497792 -2484.518347 -2499.930595 -2287.186846
58226    gdb_58227              CC(C)C(C)C1(C)CO1       2.41727    1.142230    1.058490   1.6742   88.16 -0.2588  0.0784  0.3372  1357.1323  0.226434 -389.483322 -389.472391 -389.471446 -389.519147  41.225 -2284.257634 -2299.617172 -2313.843429 -2117.370361
58227    gdb_58228              CC(C)C(C)C1(O)CC1       2.33181    1.207150    1.012670   1.2619   88.44 -0.2357  0.0659  0.3016  1361.9730  0.225637 -389.482830 -389.471515 -389.470571 -389.518990  42.320 -2283.948900 -2299.067474 -2313.294358 -2117.271842
58228    gdb_58229              CC(C)C(O)C1(C)CC1       2.31358    1.183280    1.016460   1.5073   88.33 -0.2564  0.0685  0.3249  1368.3351  0.226539 -389.486759 -389.475785 -389.474841 -389.522001  41.859 -2286.414383 -2301.746938 -2315.973822 -2119.161271
58229    gdb_58230              CC(C)C(O)C1(C)CN1       2.50770    1.164140    1.054790   1.7260   84.68 -0.2367  0.0513  0.2880  1325.2245  0.215555 -405.529265 -405.518433 -405.517489 -405.564443  40.835 -2164.483109 -2179.015590 -2192.649478 -2003.567211
58230    gdb_58231              CC(C)C(O)C1(C)CO1       2.56352    1.183420    1.066280   1.8028   81.16 -0.2593  0.0770  0.3363  1296.7479  0.203183 -425.417121 -425.406683 -425.405739 -425.451925  39.577 -2106.382678 -2120.273845 -2133.314737 -1951.969656
58231    gdb_58232              CC(C)C(O)C1(O)CC1       2.39374    1.206390    1.012510   0.3352   81.38 -0.2520  0.0612  0.3131  1324.1963  0.202771 -425.413214 -425.402367 -425.401422 -425.448788  40.644 -2103.931000 -2117.565516 -2130.605781 -1950.001160
58232    gdb_58233              CC(O)C(C)C1(C)CC1       2.11265    1.289190    1.131690   1.4682   88.34 -0.2539  0.0635  0.3174  1296.5661  0.226878 -389.484981 -389.474151 -389.473207 -389.519921  41.660 -2285.298672 -2300.721588 -2314.948472 -2117.856053
58233    gdb_58234              CC(O)C(C)C1(C)CO1       2.33781    1.272190    1.000820   2.8737   81.52 -0.2554  0.0705  0.3259  1314.8588  0.202898 -425.409592 -425.399052 -425.398108 -425.444852  39.933 -2101.658163 -2115.485324 -2128.526216 -1947.531285
58234    gdb_58235              CC(O)C(C)C1(O)CC1       2.15908    1.329510    1.160750   2.2453   81.04 -0.2472  0.0583  0.3055  1238.4248  0.203593 -425.416863 -425.406559 -425.405615 -425.451367  39.920 -2106.220781 -2120.196034 -2133.236926 -1951.619506
58235    gdb_58236              CC(O)C(O)C1(C)CC1       2.35852    1.201930    1.037720   0.3590   81.26 -0.2464  0.0634  0.3098  1313.6779  0.202743 -425.413059 -425.402173 -425.401229 -425.448480  40.831 -2103.833737 -2117.443779 -2130.484671 -1949.807887
58236    gdb_58237              CC(O)C(O)C1(C)CN1       2.47116    1.258930    0.952750   2.1720   78.18 -0.2375  0.0437  0.2811  1311.8478  0.191601 -441.452356 -441.441688 -441.440744 -441.488208  39.743 -1979.888786 -1992.746446 -2005.194342 -1832.510768
58237    gdb_58238              CC(O)C(O)C1(C)CO1       2.53958    1.280530    0.954050   1.5755   74.47 -0.2496  0.0685  0.3180  1285.3588  0.179527 -461.342493 -461.332301 -461.331357 -461.377424  38.350 -1923.219704 -1935.487505 -1947.342405 -1782.001313
58238    gdb_58239              CC(O)C(O)C1(O)CC1       2.15538    1.314300    1.199070   2.8605   73.99 -0.2484  0.0552  0.3035  1198.9618  0.180527 -461.342320 -461.332426 -461.331482 -461.376997  38.099 -1923.111145 -1935.565943 -1947.420843 -1781.733367
58239    gdb_58240                CC(C)C(C)C1CC1C       2.48762    1.032110    0.827710   0.1663   96.16 -0.2605  0.0850  0.3455  1564.6484  0.250479 -353.557401 -353.546176 -353.545232 -353.593348  42.610 -2467.076106 -2484.028889 -2499.441766 -2287.150451
58240    gdb_58241                CC(C)C(C)C1CC1O       2.53238    1.058830    0.843330   1.4142   89.08 -0.2519  0.0769  0.3288  1492.9424  0.226869 -389.481001 -389.470064 -389.469120 -389.516748  41.355 -2282.801186 -2298.156959 -2312.383843 -2115.864967
58241    gdb_58242                CC(C)C(C)C1CN1C       2.55283    1.057830    0.843690   1.2002   92.90 -0.2195  0.0825  0.3020  1516.5697  0.238717 -369.588915 -369.577855 -369.576911 -369.624726  41.624 -2338.247254 -2354.414396 -2369.234276 -2164.613631
58242    gdb_58243                CC(C)C(C)C1OC1C       2.53519    1.049010    0.850400   1.7262   89.28 -0.2566  0.0832  0.3397  1508.5703  0.226069 -389.487165 -389.475994 -389.475049 -389.523505  41.203 -2286.669151 -2301.878087 -2316.104344 -2120.105045
58243    gdb_58244                CC(C)C(O)C1CC1C       2.73132    0.949740    0.870410   1.4561   89.20 -0.2543  0.0715  0.3258  1531.6724  0.226617 -389.486391 -389.475089 -389.474144 -389.523009  41.660 -2286.183459 -2301.310191 -2315.536448 -2119.793800
58244    gdb_58245                CC(C)C(O)C1CC1O       2.69147    1.080300    0.848580   2.7254   81.77 -0.2514  0.0600  0.3114  1437.9981  0.203800 -425.413150 -425.402728 -425.401784 -425.448330  39.555 -2103.890840 -2117.792047 -2130.832939 -1949.713761
58245    gdb_58246                CC(C)C(O)C1CN1C       2.81129    0.970470    0.890450   1.2958   86.01 -0.2248  0.0674  0.2922  1482.3208  0.214964 -405.517331 -405.506284 -405.505340 -405.553474  40.593 -2156.994417 -2171.391983 -2185.025871 -1996.684065
58246    gdb_58247                CC(C)C(O)C1NC1C       2.62312    1.053330    0.842110   2.3486   85.94 -0.2422  0.0689  0.3111  1489.2799  0.215157 -405.529626 -405.518480 -405.517536 -405.565924  40.872 -2164.709640 -2179.045083 -2192.678971 -2004.496552
58247    gdb_58248                CC(C)C(O)C1OC1C       2.66971    0.965990    0.904480   0.8903   82.21 -0.2570  0.0646  0.3216  1474.4865  0.202596 -425.412466 -425.401470 -425.400526 -425.448936  39.993 -2103.461624 -2117.002640 -2130.043532 -1950.094032
58248    gdb_58249                CC(O)C(C)C1CC1C       2.42347    1.064230    0.900840   1.5259   88.73 -0.2539  0.0728  0.3267  1462.2177  0.226855 -389.485705 -389.474642 -389.473697 -389.521631  41.507 -2285.752988 -2301.029695 -2315.255951 -2118.929093
58249    gdb_58250                CC(O)C(C)C1CC1O       2.58079    1.068280    0.855160   1.4421   81.93 -0.2456  0.0728  0.3184  1439.4613  0.203012 -425.408344 -425.397492 -425.396547 -425.444315  40.357 -2100.875032 -2114.506410 -2127.546674 -1947.194312
58250    gdb_58251                CC(O)C(C)C1CN1C       2.46873    1.095730    0.920490   1.7278   85.51 -0.2233  0.0687  0.2919  1414.7968  0.215075 -405.516604 -405.505698 -405.504754 -405.552359  40.527 -2156.538217 -2171.024263 -2184.658151 -1995.984392
58251    gdb_58252                CC(O)C(C)C1OC1C       2.41083    1.104660    0.938500   1.4807   81.80 -0.2601  0.0731  0.3332  1398.0725  0.202636 -425.415092 -425.404128 -425.403184 -425.451533  39.994 -2105.109462 -2118.670559 -2131.711451 -1951.723672
58252    gdb_58253                CC(O)C(C)N1CC1C       2.52030    1.137150    0.957560   2.8631   86.11 -0.2359  0.0794  0.3154  1381.7730  0.215370 -405.525707 -405.515094 -405.514150 -405.560841  40.136 -2162.250432 -2176.920337 -2190.554225 -2001.306924
58253    gdb_58254                CC(O)C(O)C1CC1C       2.57633    1.081620    0.895220   2.2935   81.72 -0.2503  0.0609  0.3113  1415.4771  0.203853 -425.414597 -425.404010 -425.403065 -425.450068  39.779 -2104.798845 -2118.596513 -2131.636778 -1950.804372
58254    gdb_58255                CC(O)C(O)C1CC1O       2.79100    1.077980    0.851760   3.0652   74.80 -0.2521  0.0649  0.3170  1393.4228  0.179891 -461.338295 -461.327896 -461.326952 -461.373694  38.719 -1920.585421 -1932.723327 -1944.578227 -1779.660705
58255    gdb_58256                CC(O)C(O)C1CN1C       2.70326    1.080580    0.863430   1.0901   78.94 -0.2256  0.0615  0.2871  1414.3508  0.191233 -441.443363 -441.432561 -441.431616 -441.479201  39.480 -1974.245598 -1987.019171 -1999.466440 -1826.858794
58256    gdb_58257                CC(O)C(O)C1NC1C       2.60588    1.086730    0.900270   2.5633   78.38 -0.2429  0.0552  0.2981  1392.9335  0.192284 -441.457858 -441.447252 -441.446308 -441.493725  39.073 -1983.341341 -1996.237906 -2008.685802 -1835.972735
58257    gdb_58258                CC(O)C(O)C1OC1C       2.58233    1.104460    0.921050   0.9378   74.79 -0.2542  0.0607  0.3149  1361.1510  0.179701 -461.341909 -461.331493 -461.330548 -461.377557  38.199 -1922.853238 -1934.980477 -1946.834750 -1782.084772
58258    gdb_58259                CC(C)C(C)C1CCC1       2.67269    1.030720    0.790760   0.0759   96.24 -0.2785  0.0829  0.3614  1577.8581  0.251446 -353.557105 -353.546339 -353.545395 -353.593204  40.968 -2466.890364 -2484.131173 -2499.544050 -2287.060089
58259    gdb_58260                CC(C)C(C)C1CCO1       2.89840    0.999660    0.885330   1.4548   88.90 -0.2393  0.0780  0.3173  1482.8384  0.227843 -389.480797 -389.470204 -389.469260 -389.517215  39.158 -2282.673174 -2298.244810 -2312.471694 -2116.158013
58260    gdb_58261                CC(C)C(C)C1COC1       2.69846    1.040990    0.801180   2.0195   88.34 -0.2407  0.0701  0.3108  1515.3824  0.227791 -389.476206 -389.465685 -389.464740 -389.511838  39.158 -2279.792280 -2295.409097 -2309.635353 -2112.783897
58261    gdb_58262                CC(C)C(O)C1CCC1       2.76274    1.035590    0.802000   1.4263   89.11 -0.2555  0.0688  0.3243  1528.1874  0.227826 -389.486440 -389.475878 -389.474933 -389.522024  39.858 -2286.214207 -2301.805296 -2316.031553 -2119.175704
58262    gdb_58263                CC(C)C(O)C1CCO1       3.26070    1.026260    0.934870   1.8640   81.75 -0.2550  0.0653  0.3203  1391.2023  0.204855 -425.414688 -425.404623 -425.403678 -425.449736  37.449 -2104.855949 -2118.981176 -2132.021441 -1950.596039
58263    gdb_58264                CC(C)C(O)C1COC1       2.89505    0.946570    0.879380   2.5290   81.23 -0.2440  0.0598  0.3038  1465.1105  0.204288 -425.405058 -425.394647 -425.393702 -425.441038  37.908 -2098.813037 -2112.721147 -2125.761411 -1945.137965
58264    gdb_58265                CC(O)C(C)C1CCC1       2.71631    1.057630    0.808470   1.3367   89.18 -0.2545  0.0720  0.3266  1513.4992  0.227664 -389.486873 -389.476301 -389.475356 -389.522430  39.927 -2286.485919 -2302.070732 -2316.296989 -2119.430473
58265    gdb_58266                CC(O)C(C)C1CCO1       2.47225    1.202560    1.094630   3.1303   81.31 -0.2478  0.0655  0.3132  1280.5933  0.205004 -425.412645 -425.402597 -425.401652 -425.447886  37.459 -2103.573948 -2117.709843 -2130.750108 -1949.435147
58266    gdb_58267                CC(O)C(C)C1COC1       2.74616    1.068240    0.818400   2.7809   81.39 -0.2376  0.0635  0.3011  1453.0428  0.204069 -425.405972 -425.395642 -425.394698 -425.441431  38.057 -2099.386580 -2113.345518 -2126.386410 -1945.384577
58267    gdb_58268                CC(O)C(O)C1CCC1       2.80397    1.057010    0.816060   0.0659   82.01 -0.2450  0.0609  0.3059  1468.9523  0.204069 -425.413743 -425.403320 -425.402375 -425.449232  38.821 -2104.262953 -2118.163532 -2131.203797 -1950.279774
58268    gdb_58269                CC(O)C(O)C1CCO1       3.16235    1.019710    0.910350   1.6476   74.77 -0.2449  0.0706  0.3155  1374.9158  0.181129 -461.341939 -461.332072 -461.331128 -461.377008  36.372 -1922.872064 -1935.343805 -1947.198705 -1781.740269
58269    gdb_58270                CC(O)C(O)C1COC1       2.83942    1.080470    0.837600   3.6179   74.64 -0.2361  0.0615  0.2977  1396.8143  0.180411 -461.332286 -461.322060 -461.321116 -461.367963  36.907 -1916.814719 -1929.061185 -1940.916085 -1776.064451
58270    gdb_58271               CC(C)C(C)CC(C)=O       2.85025    0.831900    0.735890   2.4909   89.73 -0.2416 -0.0075  0.2341  1701.7515  0.225087 -389.528425 -389.516676 -389.515731 -389.566202  42.298 -2312.560173 -2327.406408 -2341.632665 -2146.897797
58271    gdb_58272               CC(C)C(C)CC(N)=O       2.91880    0.834210    0.751890   3.3421   86.17 -0.2432  0.0354  0.2785  1647.9067  0.214809 -405.599876 -405.588145 -405.587201 -405.638240  41.992 -2208.792147 -2222.760497 -2236.394385 -2049.875493
58272    gdb_58273               CC(C)C(C)NC(C)=O       2.49480    0.920450    0.879680   3.3005   86.78 -0.2379  0.0377  0.2756  1548.6247  0.214459 -405.601941 -405.590126 -405.589182 -405.640369  41.854 -2210.087953 -2224.003593 -2237.637481 -2051.211459
58273    gdb_58274               CC(C)C(C)NC(N)=O       2.53878    0.935680    0.880770   3.3733   82.80 -0.2429  0.0582  0.3011  1505.1756  0.204277 -421.663073 -421.651785 -421.650841 -421.699744  41.309 -2099.844662 -2113.201818 -2126.242710 -1946.243009
58274    gdb_58275               CC(C)C(C)OC(C)=O       2.37425    1.028480    0.919810   1.8576   82.58 -0.2653  0.0194  0.2847  1460.1925  0.201888 -425.484902 -425.473428 -425.472484 -425.522310  40.481 -2148.915866 -2162.156933 -2175.197825 -1996.136877
58275    gdb_58276               CC(C)C(C)OC(N)=O       2.44464    1.028600    0.926700   2.2982   78.82 -0.2652  0.0590  0.3241  1423.7225  0.191780 -441.549130 -441.538075 -441.537131 -441.585598  40.010 -2040.615342 -2053.230156 -2065.678052 -1893.623869
58276    gdb_58277       CC(C)C([NH3+])CC([O-])=O       2.94562    0.896300    0.723480   6.5845   78.99 -0.2440  0.0328  0.2768  1587.5261  0.193366 -441.532512 -441.522147 -441.521203 -441.568321  38.171 -2030.187398 -2043.235192 -2055.683088 -1882.782396
58277    gdb_58278               CC(C)C(O)CC(C)=O       3.00145    0.821980    0.801440   3.4984   82.91 -0.2377 -0.0079  0.2298  1603.9400  0.201889 -425.455496 -425.444088 -425.443143 -425.492802  40.945 -2130.463336 -2143.745819 -2156.786084 -1977.620341
58278    gdb_58279               CC(C)C(O)CC(N)=O       3.14677    0.830800    0.765040   3.5977   79.05 -0.2351  0.0361  0.2712  1588.5590  0.192329 -441.530787 -441.519919 -441.518974 -441.567136  39.912 -2029.104945 -2041.837102 -2054.284371 -1882.038798
58279    gdb_58280        CC(C)[NH+](C)CC([O-])=O       2.55414    1.081030    0.917700   5.2136   78.98 -0.2396  0.0236  0.2631  1380.9811  0.192572 -441.513992 -441.503635 -441.502691 -441.549777  37.983 -2018.565931 -2031.618746 -2044.066642 -1871.145869
58280    gdb_58281        CC(CC([O-])=O)[NH+](C)C       3.00473    0.876020    0.765610  15.5352   82.66 -0.1602 -0.0006  0.1596  1554.0247  0.192790 -441.446778 -441.436140 -441.435196 -441.483410  38.564 -1976.388541 -1989.265026 -2001.712922 -1829.499979
58281    gdb_58282       CC([NH3+])C(C)CC([O-])=O       2.51566    1.055610    0.792850   6.8673   79.15 -0.2363  0.0371  0.2734  1474.7750  0.193959 -441.530626 -441.520467 -441.519523 -441.565942  37.813 -2029.003916 -2042.180977 -2054.628873 -1881.289552
58282    gdb_58283       CC([NH3+])C(O)CC([O-])=O       3.39186    0.854490    0.775940   6.8096   71.86 -0.2509  0.0276  0.2785  1506.7287  0.170405 -477.460996 -477.451110 -477.450166 -477.496025  36.610 -1848.977231 -1860.547870 -1871.809774 -1714.197711
58283    gdb_58284               CC(O)C(C)CC(C)=O       2.57197    0.875240    0.824350   2.6853   82.58 -0.2397 -0.0050  0.2347  1571.9453  0.201389 -425.457333 -425.445747 -425.444802 -425.494824  41.203 -2131.616070 -2144.786856 -2157.827121 -1978.889165
58284    gdb_58285               CC(O)C(C)CC(N)=O       2.92578    0.851290    0.761480   2.0740   79.01 -0.2441  0.0360  0.2801  1586.4792  0.191417 -441.529844 -441.518568 -441.517624 -441.567088  40.699 -2028.513204 -2040.989338 -2053.437234 -1882.008678
58285    gdb_58286               CC(O)C(C)NC(C)=O       2.22820    1.065040    0.938070   2.4716   79.54 -0.2466  0.0288  0.2754  1418.5798  0.191250 -441.530186 -441.518800 -441.517855 -441.567673  40.339 -2028.727812 -2041.134920 -2053.582188 -1882.375770
58286    gdb_58287               CC(O)C(C)NC(N)=O       2.49245    0.981330    0.897990   3.9920   76.15 -0.2379  0.0607  0.2986  1431.0385  0.181012 -457.593259 -457.582392 -457.581448 -457.629355  39.761 -1919.702516 -1931.546121 -1943.401021 -1778.854983
58287    gdb_58288               CC(O)C(C)OC(C)=N       2.38679    1.046220    0.932410   2.2062   79.86 -0.2579  0.0276  0.2855  1420.8532  0.191171 -441.507368 -441.496322 -441.495378 -441.543777  39.862 -2014.409312 -2027.029773 -2039.477669 -1867.380815
58288    gdb_58289               CC(O)C(C)OC(C)=O       2.41637    1.042540    0.930780   1.3634   75.53 -0.2689  0.0117  0.2805  1402.2222  0.178643 -461.412595 -461.401516 -461.400571 -461.449659  39.019 -1967.209340 -1978.920540 -1990.774813 -1827.329426
58289    gdb_58290               CC(O)C(C)OC(N)=O       2.47103    1.047460    0.939090   2.1817   71.74 -0.2665  0.0515  0.3180  1364.3878  0.168465 -477.476753 -477.466073 -477.465129 -477.513001  38.589 -1858.864891 -1869.937287 -1881.199191 -1724.850304
58290    gdb_58291       CC(O)C([NH3+])CC([O-])=O       3.03219    0.906740    0.733220   7.8417   72.21 -0.2423  0.0338  0.2761  1527.5215  0.169742 -477.458562 -477.448447 -477.447503 -477.493980  37.074 -1847.449874 -1858.876813 -1870.138717 -1712.914455
58291    gdb_58292               CC(O)C(O)CC(C)=O       2.96101    0.842890    0.770930   2.4995   75.83 -0.2433 -0.0083  0.2350  1586.1469  0.177968 -461.382937 -461.371716 -461.370771 -461.420210  39.870 -1948.598678 -1960.220772 -1972.075044 -1808.849913
58292    gdb_58293               CC(O)C(O)CC(N)=O       2.95735    0.905570    0.732320   4.0967   72.05 -0.2350  0.0345  0.2694  1537.2765  0.168595 -477.456848 -477.446202 -477.445257 -477.493107  38.833 -1846.374324 -1857.468056 -1868.729332 -1712.366639
58293    gdb_58294                CC(C)C(C)CC1CC1       3.21050    0.794990    0.673680   0.0824   96.62 -0.2671  0.0865  0.3536  1801.5357  0.250679 -353.554708 -353.543495 -353.542550 -353.591581  42.037 -2465.386225 -2482.346538 -2497.758786 -2286.041642
58294    gdb_58295                CC(C)C(C)CC1CO1       2.89471    0.843050    0.726110   1.6600   89.54 -0.2616  0.0819  0.3435  1686.3892  0.226758 -389.477982 -389.466987 -389.466043 -389.515192  40.262 -2280.906736 -2296.226113 -2310.452997 -2114.888563
58295    gdb_58296                CC(C)C(C)CN1CC1       3.24264    0.836370    0.703370   0.9934   93.66 -0.2292  0.0858  0.3150  1719.8060  0.238913 -369.588817 -369.577786 -369.576842 -369.625415  40.984 -2338.185758 -2354.371097 -2369.190977 -2165.045985
58296    gdb_58297                CC(C)C(C)OC1CC1       2.68528    0.958110    0.849040   0.9967   89.66 -0.2354  0.0815  0.3169  1546.2728  0.226291 -389.479095 -389.468125 -389.467181 -389.515580  40.706 -2281.605154 -2296.940219 -2311.167103 -2115.132036
58297    gdb_58298                CC(C)C(O)CC1CC1       3.52432    0.774040    0.740050   1.3293   89.17 -0.2537  0.0670  0.3207  1709.1369  0.226814 -389.484204 -389.473081 -389.472137 -389.521120  41.010 -2284.811097 -2300.050153 -2314.277037 -2118.608436
58298    gdb_58299                CC(C)C(O)CC1CO1       3.38426    0.768800    0.745460   2.8305   82.44 -0.2598  0.0632  0.3230  1670.6530  0.203342 -425.407839 -425.397173 -425.396229 -425.443954  39.018 -2100.558140 -2114.306234 -2127.347126 -1946.967782
58299    gdb_58300                CC(C)C(O)CN1CC1       3.39552    0.853030    0.719280   2.1387   86.77 -0.2288  0.0687  0.2975  1658.4532  0.215363 -405.517445 -405.506702 -405.505758 -405.553507  39.774 -2157.065953 -2171.654282 -2185.288170 -1996.704773
58300    gdb_58301                CC(O)C(C)CC1CC1       2.86235    0.848640    0.768480   1.4815   89.35 -0.2590  0.0698  0.3288  1644.5733  0.226999 -389.483124 -389.472105 -389.471161 -389.519633  40.929 -2284.133388 -2299.437705 -2313.664589 -2117.675330
58301    gdb_58302                CC(O)C(C)CC1CO1       2.72288    0.882900    0.789630   1.6856   82.34 -0.2592  0.0689  0.3281  1569.3169  0.203151 -425.406791 -425.395986 -425.395042 -425.443595  39.139 -2099.900510 -2113.561381 -2126.602273 -1946.742506
58302    gdb_58303                CC(O)C(C)CN1CC1       2.88736    0.891270    0.800100   1.3946   86.35 -0.2250  0.0691  0.2941  1572.5008  0.215384 -405.516891 -405.506076 -405.505132 -405.553189  39.822 -2156.718313 -2171.261461 -2184.895349 -1996.505225
58303    gdb_58304                CC(O)C(C)OC1CC1       2.75172    0.974460    0.863270   2.1604   82.56 -0.2440  0.0790  0.3230  1483.2065  0.202986 -425.408096 -425.397510 -425.396565 -425.444268  39.270 -2100.719409 -2114.517705 -2127.557969 -1947.164820
58304    gdb_58305                CC(O)C(O)CC1CC1       3.43765    0.812550    0.693420   0.1233   82.24 -0.2444  0.0659  0.3103  1684.4839  0.203293 -425.411029 -425.400204 -425.399260 -425.447384  39.836 -2102.559893 -2116.208214 -2129.249106 -1949.120138
58305    gdb_58306                CC(O)C(O)CC1CN1       3.09713    0.831830    0.728240   1.8136   78.83 -0.2395  0.0650  0.3045  1626.9737  0.192240 -441.451942 -441.441350 -441.440406 -441.488079  38.735 -1979.628998 -1992.534348 -2004.982244 -1832.429819
58306    gdb_58307                CC(O)C(O)CC1CO1       3.09624    0.845130    0.740300   1.6762   75.35 -0.2529  0.0640  0.3168  1589.4469  0.179528 -461.335052 -461.324593 -461.323648 -461.371119  37.935 -1918.550409 -1930.650665 -1942.504938 -1778.044869
58307    gdb_58308                CC(O)C(O)CN1CC1       3.54455    0.854260    0.726890   1.1432   79.38 -0.2369  0.0747  0.3116  1600.2506  0.191998 -441.446700 -441.436214 -441.435270 -441.482755  38.458 -1976.339596 -1989.311462 -2001.759358 -1829.088961
58308    gdb_58309                 CC(C)C(C)CCC#C       3.20025    0.707060    0.610500   0.8783   95.76 -0.2567  0.0590  0.3157  1903.7255  0.225744 -352.335523 -352.323883 -352.322938 -352.373198  42.660 -2328.188284 -2343.103546 -2357.329802 -2162.717926
58309    gdb_58310                 CC(C)C(C)CCC#N       3.21675    0.706030    0.608490   4.2987   90.61 -0.3086  0.0390  0.3476  1871.0530  0.215541 -368.444747 -368.433451 -368.432507 -368.482512  40.540 -2248.123156 -2262.365100 -2275.998988 -2089.086648
58310    gdb_58311                 CC(C)C(C)NCC#N       3.16048    0.758790    0.644550   4.2932   87.57 -0.2420  0.0246  0.2667  1773.0234  0.203934 -384.482025 -384.470904 -384.469959 -384.518955  40.003 -2122.911265 -2136.373843 -2149.414108 -1969.728161
58311    gdb_58312                 CC(C)C(C)OCC#C       2.30259    1.024470    0.847950   0.9469   87.39 -0.2592  0.0342  0.2934  1501.5934  0.201736 -388.255622 -388.244377 -388.243433 -388.292465  41.047 -2141.716455 -2155.101849 -2168.142741 -1988.838947
58312    gdb_58313                 CC(C)C(C)OCC#N       2.32838    1.024390    0.848650   3.3198   82.65 -0.2811  0.0130  0.2941  1474.8960  0.191380 -404.362457 -404.351541 -404.350597 -404.399239  39.055 -2060.152208 -2072.854872 -2085.302768 -1913.613796
58313    gdb_58314                 CC(C)C(O)CCC#C       3.70565    0.676770    0.638590   1.4337   88.45 -0.2535  0.0575  0.3110  1847.0458  0.202132 -388.266275 -388.254896 -388.253952 -388.303121  41.496 -2148.401308 -2161.702617 -2174.743509 -1995.525683
58314    gdb_58315                 CC(C)C(O)CCC#N       3.47327    0.708150    0.614450   4.1234   83.62 -0.2812  0.0403  0.3215  1818.8844  0.191953 -404.375750 -404.364808 -404.363863 -404.412358  39.325 -2068.493685 -2081.180034 -2093.627303 -1921.846086
58315    gdb_58316                 CC(O)C(C)CCC#C       3.26059    0.716570    0.617490   2.0037   88.62 -0.2548  0.0586  0.3134  1842.4614  0.202098 -388.264361 -388.252985 -388.252041 -388.301365  41.535 -2147.200256 -2160.503447 -2173.544339 -1994.423777
58316    gdb_58317                 CC(O)C(C)CCC#N       3.28055    0.714630    0.615990   5.3679   83.49 -0.2755  0.0394  0.3149  1810.0409  0.191950 -404.373518 -404.362532 -404.361588 -404.410327  39.380 -2067.093085 -2079.751824 -2092.199720 -1920.571616
58317    gdb_58318                 CC(O)C(C)NCC#N       2.54894    0.835680    0.746070   3.6294   79.89 -0.2488  0.0182  0.2671  1604.6413  0.180906 -420.410529 -420.399763 -420.398819 -420.447253  38.404 -1941.713649 -1953.621260 -1965.476160 -1801.516216
58318    gdb_58319                 CC(O)C(C)OCC#C       2.50187    0.906660    0.786190   2.1031   81.53 -0.2560  0.0261  0.2821  1552.1068  0.178108 -424.183455 -424.172388 -424.171444 -424.220663  39.682 -1960.097780 -1971.817138 -1983.672038 -1820.564251
58319    gdb_58320                 CC(O)C(C)OCC#N       2.43128    1.044330    0.876080   2.3225   75.37 -0.2697  0.0043  0.2740  1393.9107  0.168109 -440.290593 -440.280025 -440.279081 -440.327044  37.630 -1878.723668 -1889.866973 -1901.128877 -1745.092489
58320    gdb_58321                 CC(O)C(O)CCC#C       3.51228    0.712490    0.619920   1.0895   81.42 -0.2503  0.0583  0.3085  1799.5367  0.178441 -424.192927 -424.181795 -424.180851 -424.229520  40.377 -1966.041545 -1977.720115 -1989.575015 -1826.122099
58321    gdb_58322                 CC(O)C(O)CCC#N       3.55391    0.709840    0.618770   4.6796   76.43 -0.2677  0.0397  0.3074  1766.5252  0.168304 -440.302026 -440.291300 -440.290356 -440.338409  38.194 -1885.897978 -1896.942137 -1908.204041 -1752.224129
58322    gdb_58323                 CC(C)C(C)CCC=O       3.29475    0.663770    0.578370   2.8922   90.87 -0.2476 -0.0186  0.2291  1969.5126  0.225510 -389.513478 -389.501757 -389.500813 -389.552000  41.490 -2303.180796 -2318.044601 -2332.271485 -2137.985914
58323    gdb_58324                 CC(C)C(C)CNC=O       2.58075    0.878550    0.738320   3.5096   86.96 -0.2482  0.0325  0.2807  1645.6008  0.215714 -405.587336 -405.576020 -405.575076 -405.625254  40.550 -2200.923184 -2215.151951 -2228.785839 -2041.726661
58324    gdb_58325                 CC(C)C(C)COC=O       3.72649    0.705080    0.621650   4.1903   84.15 -0.2760  0.0100  0.2860  1826.5113  0.202827 -425.459419 -425.448232 -425.447288 -425.497080  39.444 -2132.925054 -2146.346216 -2159.387108 -1980.304825
58325    gdb_58326                 CC(C)C(C)OCC=O       2.63069    0.801220    0.709240   2.9023   83.24 -0.2552 -0.0269  0.2283  1702.3496  0.201026 -425.435693 -425.424153 -425.423209 -425.473683  40.167 -2118.036775 -2131.236427 -2144.277319 -1965.622997
58326    gdb_58327                 CC(C)C(O)CCC=O       3.75276    0.629200    0.605550   3.2399   83.91 -0.2473 -0.0177  0.2295  1921.7429  0.202033 -425.443842 -425.432494 -425.431550 -425.481316  40.213 -2123.150346 -2136.470480 -2149.511372 -1970.412773
58327    gdb_58328                 CC(C)C(O)CNC=O       3.34784    0.720360    0.688460   3.5995   80.63 -0.2469  0.0351  0.2819  1739.4432  0.192290 -441.517757 -441.506790 -441.505845 -441.554874  39.119 -2020.928503 -2033.598537 -2046.045805 -1874.344283
58328    gdb_58329                 CC(C)C(O)COC=O       3.81640    0.739160    0.711600   5.3972   76.66 -0.2711  0.0140  0.2851  1664.0021  0.179401 -461.386594 -461.375833 -461.374889 -461.423043  38.155 -1950.893478 -1962.804226 -1974.659126 -1810.627646
58329    gdb_58330                 CC(O)C(C)CCC=O       3.37325    0.668040    0.583740   3.6077   83.67 -0.2460 -0.0174  0.2286  1910.9394  0.202052 -425.442505 -425.431148 -425.430204 -425.480084  40.270 -2122.311367 -2135.625853 -2148.666745 -1969.639682
58330    gdb_58331                 CC(O)C(C)CNC=O       3.29805    0.793020    0.700600   4.2120   79.99 -0.2470  0.0345  0.2815  1654.2390  0.192042 -441.515980 -441.504925 -441.503981 -441.553129  39.429 -2019.813419 -2032.428232 -2044.876128 -1873.249279
58331    gdb_58332                 CC(O)C(C)COC=O       3.34740    0.741740    0.700100   5.2771   76.84 -0.2725  0.0136  0.2861  1674.8731  0.179246 -461.387913 -461.376948 -461.376003 -461.425218  38.279 -1951.721162 -1963.503899 -1975.358171 -1811.992478
58332    gdb_58333                 CC(O)C(C)OCC=O       2.69927    0.809910    0.716110   2.0135   76.15 -0.2620 -0.0336  0.2284  1641.6218  0.177643 -461.364017 -461.352828 -461.351884 -461.401770  38.784 -1936.726207 -1948.368382 -1960.223282 -1797.278647
58333    gdb_58334                 CC(O)C(O)CCC=O       3.50923    0.668240    0.587940   3.2513   76.88 -0.2462 -0.0173  0.2289  1866.8029  0.178394 -461.370595 -461.359498 -461.358554 -461.407821  39.087 -1940.853962 -1952.553867 -1964.408767 -1801.075704
58334    gdb_58335                 CC(O)C(O)CNC=O       2.07416    1.328810    1.074560   4.1156   71.59 -0.2497  0.0059  0.2556  1220.0243  0.170560 -477.447392 -477.437513 -477.436569 -477.481913  36.621 -1840.440599 -1852.015630 -1863.277534 -1705.342304
58335    gdb_58336                 CC(O)C(O)COC=N       4.03338    0.709390    0.624980   2.0712   74.98 -0.2676  0.0158  0.2834  1770.2285  0.167936 -477.413294 -477.402441 -477.401496 -477.450441  37.917 -1819.043797 -1830.007634 -1841.268911 -1685.593340
58336    gdb_58337                 CC(O)C(O)COC=O       2.65290    1.006270    0.779010   3.9234   69.08 -0.2652  0.0147  0.2799  1445.6015  0.155876 -497.312597 -497.302165 -497.301220 -497.348561  36.954 -1768.126462 -1778.465928 -1789.134208 -1640.671226
58337    gdb_58338              CC(C)C(C=O)C(C)=O       1.84034    1.407230    0.934850   1.8249   80.19 -0.2505 -0.0534  0.1972  1343.3666  0.177956 -424.265362 -424.254418 -424.253474 -424.301854  38.548 -2011.495160 -2023.291701 -2035.146601 -1871.512335
58338    gdb_58339              CC(C)C(C=O)C(N)=O       1.95253    1.426240    0.921070   1.1978   76.51 -0.2544 -0.0464  0.2080  1310.0713  0.168379 -440.338066 -440.327692 -440.326748 -440.373626  37.561 -1908.513403 -1919.778444 -1931.040348 -1774.323113
58339    gdb_58340              CC(C)N(C=N)C(=O)C       2.11880    1.351060    1.014330   2.1101   82.36 -0.2469 -0.0133  0.2336  1283.9401  0.181159 -420.450272 -420.439883 -420.438939 -420.485658  37.844 -1966.652739 -1978.796921 -1990.651821 -1825.615699
58340    gdb_58341              CC(C)N(C=N)C(=O)N       2.16609    1.358460    1.026250   2.7697   78.53 -0.2423  0.0069  0.2492  1250.5723  0.170977 -436.514390 -436.504323 -436.503379 -436.549220  37.208 -1858.283190 -1869.740249 -1881.002153 -1723.274628
58341    gdb_58342              CC(C)N(C=O)C(=N)C       2.07778    1.345340    1.002340   1.4103   82.44 -0.2481 -0.0130  0.2352  1303.6016  0.180960 -420.447372 -420.436923 -420.435979 -420.483952  37.610 -1964.832963 -1976.939494 -1988.794394 -1824.545168
58342    gdb_58343              CC(C)N(C=O)C(=O)C       1.94906    1.397590    1.000430   6.1431   77.44 -0.2352 -0.0224  0.2129  1285.8545  0.167776 -440.334593 -440.324058 -440.323114 -440.371442  37.208 -1906.334064 -1917.498077 -1928.759981 -1772.952633
58343    gdb_58344              CC(C)N(C=O)C(=O)N       2.09515    1.380630    1.019160   1.5907   73.58 -0.2690 -0.0154  0.2536  1245.8036  0.158161 -456.423122 -456.413159 -456.412215 -456.458397  36.085 -1813.282637 -1823.916404 -1834.585312 -1685.290881
58344    gdb_58345              CC(O)C(C=O)C(C)=O       1.77573    1.441550    0.966270   2.8608   73.49 -0.2451 -0.0404  0.2047  1287.6341  0.154413 -460.190402 -460.179645 -460.178701 -460.226953  37.396 -1828.123852 -1838.260005 -1848.928913 -1701.292988
58345    gdb_58346              CC(O)C(C=O)C(N)=O       1.79593    1.597490    0.892690   4.6218   69.22 -0.2466 -0.0238  0.2228  1268.4295  0.144859 -476.263475 -476.253314 -476.252369 -476.299438  36.259 -1725.373646 -1734.994614 -1745.069899 -1604.551181
58346    gdb_58347              CN(C)C(C=O)C(C)=O       2.04726    1.393390    1.040790   2.1116   76.89 -0.2127 -0.0391  0.1736  1253.0074  0.166292 -440.292778 -440.282034 -440.281090 -440.328882  37.573 -1880.094775 -1891.127638 -1902.389542 -1746.245850
58347    gdb_58348              CN(C)C(C=O)C(N)=O       2.12438    1.419190    1.032350   1.1242   73.36 -0.2136 -0.0451  0.1685  1218.1722  0.156902 -456.368958 -456.358891 -456.357947 -456.403895  36.399 -1779.294239 -1789.862746 -1800.531654 -1651.090386
58348    gdb_58349               CC(C)C(C=O)C(C)C       1.81339    1.290650    0.914330   2.7278   89.15 -0.2417 -0.0207  0.2210  1446.5319  0.225492 -389.513932 -389.502396 -389.501452 -389.550714  42.078 -2303.465685 -2318.445580 -2332.672464 -2137.178937
58349    gdb_58350               CC(C)C(C=O)C(C)O       1.79722    1.380280    0.918650   3.1523   82.47 -0.2376 -0.0165  0.2210  1387.9717  0.201601 -425.442436 -425.430938 -425.429994 -425.479889  41.047 -2122.268068 -2135.494076 -2148.534968 -1969.517318
58350    gdb_58351               CC(C)N(C=O)C(C)C       2.10837    1.118150    1.073820   3.7944   86.19 -0.2361  0.0298  0.2659  1383.5213  0.214816 -405.585020 -405.573683 -405.572739 -405.622341  41.068 -2199.469873 -2213.685462 -2227.319350 -2039.898727
58351    gdb_58352               CC(O)C(C=O)C(C)O       1.84201    1.313910    0.935670   0.7724   75.40 -0.2473 -0.0313  0.2160  1349.5646  0.177935 -461.368281 -461.357010 -461.356066 -461.405961  39.898 -1939.401906 -1950.992624 -1962.847524 -1799.908538
58352    gdb_58353               CC(O)C(C=O)N(C)C       2.08634    1.179920    1.067750   2.8813   79.16 -0.2016 -0.0203  0.1813  1318.1202  0.190183 -441.467149 -441.455906 -441.454962 -441.503667  40.003 -1989.171527 -2001.668369 -2014.116265 -1842.211429
58353    gdb_58354               CC(C)C(C=O)C1CC1       1.83817    1.407540    0.863480   2.7532   86.42 -0.2394 -0.0153  0.2241  1411.1731  0.203122 -388.293629 -388.283037 -388.282093 -388.329854  38.474 -2165.566189 -2179.361347 -2192.402239 -2012.300881
58354    gdb_58355               CC(C)C(C=O)C1CN1       2.12422    1.293840    0.895420   2.0166   82.40 -0.2471 -0.0380  0.2091  1370.7232  0.192245 -404.328635 -404.318333 -404.317389 -404.364730  37.288 -2038.928598 -2052.016553 -2064.464449 -1891.959088
58355    gdb_58356               CC(C)C(C=O)C1CO1       2.19891    1.283990    0.905060   2.7013   78.88 -0.2499 -0.0246  0.2253  1347.6778  0.179311 -424.213344 -424.203078 -424.202134 -424.249504  36.618 -1978.853397 -1991.075389 -2002.930289 -1838.662238
58356    gdb_58357               CC(C)C(C=O)N1CC1       2.10899    1.260560    0.982820   2.5859   83.05 -0.2461 -0.0261  0.2199  1334.6336  0.191351 -404.328537 -404.318206 -404.317262 -404.364147  37.440 -2038.867102 -2051.936860 -2064.384756 -1891.593250
58357    gdb_58358               CC(C)N(C=O)C1CC1       1.75625    1.430270    1.032490   3.9200   84.02 -0.2245  0.0307  0.2552  1314.2410  0.192958 -404.357263 -404.347162 -404.346218 -404.392804  37.218 -2056.892926 -2070.107010 -2082.554906 -1909.575775
58358    gdb_58359               CC(O)C(C=O)C1CC1       1.79280    1.420210    0.952200   2.7690   78.93 -0.2409 -0.0178  0.2231  1323.7911  0.179494 -424.219734 -424.209286 -424.208341 -424.256671  37.267 -1982.863179 -1994.970965 -2006.825238 -1843.159595
58359    gdb_58360               CC(O)C(C=O)C1CN1       2.23573    1.358940    1.104050   3.3601   75.24 -0.2423 -0.0333  0.2091  1203.5353  0.169492 -440.260115 -440.250373 -440.249429 -440.294949  35.547 -1859.598449 -1871.260076 -1882.521980 -1724.952588
58360    gdb_58361               CC(O)C(C=O)C1CO1       2.20424    1.296360    0.910020   2.5049   71.83 -0.2529 -0.0293  0.2236  1299.2835  0.155890 -460.140254 -460.130325 -460.129381 -460.175751  35.370 -1796.655531 -1807.311261 -1817.980169 -1669.163272
58361    gdb_58362               CC(O)C(C=O)N1CC1       1.74192    1.559870    1.005900   3.9053   75.93 -0.2489 -0.0275  0.2214  1258.2362  0.168182 -440.255962 -440.246028 -440.245084 -440.291394  35.826 -1856.992404 -1868.533549 -1879.795453 -1722.721793
58362    gdb_58363               CN(C)C(C=O)C1CN1       1.88503    1.484750    0.979050   3.6960   79.22 -0.2218 -0.0287  0.1931  1283.7589  0.180406 -420.360319 -420.350124 -420.349180 -420.396001  36.354 -1910.206422 -1922.472340 -1934.327240 -1769.355124
58363    gdb_58364               CN(C)C(C=O)C1CO1       1.85062    1.518430    0.992790   3.8729   75.47 -0.2235 -0.0274  0.1962  1259.5503  0.167564 -440.242295 -440.232108 -440.231164 -440.278194  35.667 -1848.416238 -1859.798624 -1871.060528 -1714.438674
58364    gdb_58365                CC(C)C(CC#C)C#C       2.08208    1.156790    0.902400   0.1571   90.28 -0.2586  0.0385  0.2971  1398.7148  0.178501 -349.896773 -349.885934 -349.884989 -349.932574  40.065 -2053.553950 -2065.417636 -2077.271908 -1913.649564
58365    gdb_58366                CC(C)C(CC#C)C#N       2.34405    1.110830    0.801340   4.0208   85.27 -0.2723  0.0329  0.3052  1453.7833  0.168067 -366.002949 -365.992387 -365.991443 -366.038890  38.056 -1971.576175 -1982.724500 -1993.986404 -1838.137013
58366    gdb_58367                CC(C)C(CC#N)C#C       2.08444    1.164330    0.906390   3.4556   84.96 -0.2787  0.0198  0.2985  1368.4969  0.168264 -366.004756 -365.994286 -365.993342 -366.040399  37.947 -1972.710083 -1983.916139 -1995.178043 -1839.083924
58367    gdb_58368                CC(C)C(CC#N)C#N       2.32146    1.114740    0.800930   6.2556   80.30 -0.3260  0.0148  0.3408  1428.5619  0.157795 -382.108565 -382.098369 -382.097425 -382.144346  35.993 -1889.246994 -1899.735807 -1910.404715 -1762.084805
58368    gdb_58369                CC(N)C(CC#N)C#N       2.33679    1.117910    0.806730   7.4743   77.04 -0.2653  0.0179  0.2832  1400.2788  0.146762 -398.150493 -398.140349 -398.139405 -398.186150  35.698 -1766.953020 -1776.585283 -1786.661195 -1646.090394
58369    gdb_58370                CC(O)C(CC#C)C#C       2.18626    1.155220    0.910950   1.4587   83.48 -0.2590  0.0333  0.2923  1352.1002  0.155177 -385.825731 -385.815283 -385.814339 -385.861047  38.593 -1872.641223 -1882.972531 -1893.641439 -1745.547433
58370    gdb_58371                CC(O)C(CC#C)C#N       2.66764    1.033270    0.885190   3.0678   77.83 -0.2709  0.0230  0.2940  1366.7840  0.144613 -401.932001 -401.921787 -401.920842 -401.967458  36.645 -1790.722433 -1800.311398 -1810.386683 -1670.094496
58371    gdb_58372                CC(O)C(CC#N)C#C       2.61596    1.034660    0.881880   3.7802   77.92 -0.2778  0.0256  0.3034  1361.8117  0.144759 -401.932792 -401.922657 -401.921712 -401.968107  36.508 -1791.218793 -1800.857331 -1810.932616 -1670.501749
58372    gdb_58373                CC(O)C(CC#N)C#N       2.36031    1.123490    0.810030   7.2936   73.32 -0.3010  0.0147  0.3157  1374.9570  0.133862 -418.031545 -418.021470 -418.020526 -418.067206  34.984 -1704.583018 -1713.370026 -1722.852942 -1590.460466
58373    gdb_58374                CN(C)C(CC#C)C#N       2.21569    1.187650    0.932070   2.9015   81.88 -0.2361  0.0221  0.2583  1323.9368  0.156514 -382.031953 -382.021510 -382.020566 -382.067831  37.073 -1841.172274 -1851.506093 -1862.175001 -1714.070954
58374    gdb_58375                CN(C)C(C#C)CC#N       2.17753    1.197480    0.931940   4.2149   82.11 -0.2312  0.0217  0.2529  1321.3967  0.156690 -382.032605 -382.022246 -382.021302 -382.068298  36.923 -1841.581410 -1851.967939 -1862.636847 -1714.364001
58375    gdb_58376                CN(C)C(CC#N)C#N       2.20143    1.197900    0.936920   1.3234   76.90 -0.2507  0.0042  0.2548  1294.8807  0.146276 -398.138504 -398.128437 -398.127493 -398.174146  35.003 -1759.429814 -1769.110396 -1779.186308 -1638.557776
58376    gdb_58377                CC(C)C(CC#C)C=O       2.26881    1.117400    0.793840   2.7709   85.44 -0.2471 -0.0224  0.2247  1470.8294  0.178206 -387.072097 -387.061182 -387.060237 -387.108775  39.014 -2026.895486 -2038.710853 -2050.565125 -1887.285401
58377    gdb_58378                CC(C)C(CC#N)C=O       2.24304    1.118980    0.791600   5.3863   80.40 -0.2623 -0.0387  0.2236  1448.1994  0.167931 -403.178723 -403.168161 -403.167217 -403.215333  36.946 -1945.200089 -1956.347786 -1967.609690 -1811.924707
58378    gdb_58379                CC(C)N(CC#C)C=O       1.72913    1.331690    0.950700   3.7928   82.21 -0.2445  0.0218  0.2663  1351.6786  0.167897 -403.139218 -403.128624 -403.127680 -403.176139  37.664 -1920.410346 -1931.537963 -1942.799867 -1787.330120
58379    gdb_58380                CC(C)N(CC#N)C=O       1.77886    1.363790    0.955320   4.3563   76.98 -0.2646  0.0028  0.2674  1310.5026  0.157653 -419.245459 -419.235288 -419.234343 -419.281736  35.573 -1838.473358 -1848.977231 -1859.645512 -1711.366390
58380    gdb_58381                CC(O)C(CC#C)C=O       2.33570    1.100950    0.800790   2.9797   77.99 -0.2486 -0.0206  0.2280  1424.8624  0.154410 -422.998328 -422.987541 -422.986597 -423.035128  37.934 -1844.271541 -1854.389496 -1865.058404 -1717.852951
58381    gdb_58382                CC(O)C(CC#N)C=O       2.82212    1.005450    0.896010   3.0169   72.70 -0.2732 -0.0556  0.2176  1343.9186  0.145332 -439.110916 -439.101046 -439.100102 -439.146196  34.907 -1766.317353 -1776.121554 -1786.197466 -1645.322323
58382    gdb_58383                CN(C)C(CC#C)C=O       2.63419    1.014710    0.886100   1.5924   82.26 -0.2053 -0.0268  0.1784  1404.2460  0.166661 -403.101729 -403.090982 -403.090038 -403.137765  38.048 -1896.885661 -1907.917269 -1919.179173 -1763.250089
58383    gdb_58384                CN(C)C(CC#N)C=O       2.38411    1.134090    0.932250   2.5162   76.83 -0.2186 -0.0460  0.1726  1312.8518  0.156404 -419.208062 -419.197698 -419.196754 -419.244159  35.889 -1815.006404 -1825.389168 -1836.058076 -1687.786484
58384    gdb_58385                CC(C)C(CC=O)C#C       2.08426    1.095590    0.869530   2.2092   85.14 -0.2519 -0.0279  0.2240  1428.1430  0.178220 -387.073376 -387.062497 -387.061553 -387.110081  38.909 -2027.698070 -2039.536027 -2051.390927 -1888.104928
58385    gdb_58386                CC(C)C(CC=O)C#N       2.14526    1.076230    0.759460   3.8559   80.37 -0.2614 -0.0363  0.2251  1502.7074  0.168096 -403.180169 -403.169613 -403.168669 -403.216810  36.862 -1946.107467 -1957.258929 -1968.520833 -1812.851538
58386    gdb_58387                CC(C)C(NC=O)C#C       1.85638    1.356210    0.889960   3.3350   82.78 -0.2533  0.0191  0.2724  1359.5422  0.167955 -403.146716 -403.136066 -403.135122 -403.183020  38.150 -1925.115408 -1936.207885 -1947.469789 -1791.648009
58387    gdb_58388                CC(C)C(NC=O)C#N       1.86869    1.351850    0.894890   3.6682   77.54 -0.2735  0.0016  0.2752  1335.5573  0.157634 -419.253369 -419.243083 -419.242139 -419.289465  36.115 -1843.436954 -1853.868664 -1864.537572 -1716.216407
58388    gdb_58389                CC(C)C(OC=N)C#C       2.10895    1.189680    0.796460   3.1501   84.14 -0.2652  0.0168  0.2820  1458.7270  0.167140 -403.115384 -403.104639 -403.103695 -403.151856  38.123 -1905.454296 -1916.487160 -1927.749064 -1772.092319
58389    gdb_58390                CC(C)C(OC=N)C#N       2.13744    1.187600    0.799350   3.5756   79.08 -0.2843 -0.0011  0.2833  1434.4938  0.156693 -419.220412 -419.209980 -419.209036 -419.256813  36.172 -1822.756140 -1833.096234 -1843.765142 -1695.726983
58390    gdb_58391                CC(C)C(OC=O)C#C       2.07390    1.190860    0.794290   3.8817   79.37 -0.2771 -0.0009  0.2763  1437.0282  0.154949 -423.018346 -423.007810 -423.006866 -423.054705  37.084 -1856.833016 -1867.108476 -1877.777384 -1730.137694
58391    gdb_58392                CC(C)C(OC=O)C#N       2.08366    1.191530    0.797280   4.4571   74.43 -0.2983 -0.0195  0.2788  1412.6738  0.144499 -439.122239 -439.112050 -439.111106 -439.158366  35.135 -1773.422638 -1783.026663 -1793.102575 -1652.959107
58392    gdb_58393                CC(N)C(NC=O)C#N       1.87172    1.378680    0.907610   4.2476   74.11 -0.2560  0.0029  0.2589  1299.3985  0.146668 -435.296048 -435.285813 -435.284868 -435.331981  35.812 -1721.614240 -1731.188772 -1741.264056 -1600.668782
58393    gdb_58394                CC(N)C(OC=N)C#N       2.15007    1.195450    0.804790   4.2884   75.67 -0.2622  0.0023  0.2645  1404.4669  0.145740 -435.262955 -435.252527 -435.251583 -435.299371  35.901 -1700.848084 -1710.301507 -1720.377419 -1580.205714
58394    gdb_58395                CC(N)C(OC=O)C#N       2.09416    1.197850    0.802820   5.4560   71.04 -0.2677 -0.0175  0.2502  1383.7269  0.133424 -455.164802 -455.154558 -455.153614 -455.201165  34.930 -1651.527132 -1660.207464 -1669.690380 -1537.589068
58395    gdb_58396                CC(O)C(CC=O)C#C       2.18938    1.074340    0.863800   3.5996   78.37 -0.2536 -0.0287  0.2249  1398.1859  0.154707 -423.001509 -422.990967 -422.990022 -423.037821  37.522 -1846.267647 -1856.539342 -1867.207623 -1719.542832
58396    gdb_58397                CC(O)C(CC=O)C#N       2.17986    1.082560    0.764200   4.9358   73.40 -0.2629 -0.0369  0.2259  1450.4786  0.144170 -439.103996 -439.093567 -439.092623 -439.140505  35.852 -1761.974991 -1771.428414 -1781.504326 -1641.751169
58397    gdb_58398                CC(O)C(NC=O)C#C       1.94785    1.336110    0.885800   4.1000   75.97 -0.2562  0.0126  0.2688  1315.1601  0.144512 -439.073334 -439.063038 -439.062094 -439.109305  36.731 -1742.734310 -1752.271192 -1762.347104 -1622.172888
58398    gdb_58399                CC(O)C(NC=O)C#N       2.21759    1.127090    0.954300   3.3777   70.53 -0.2719  0.0038  0.2757  1300.4120  0.134372 -455.181982 -455.172129 -455.171184 -455.217561  34.514 -1662.307737 -1671.233425 -1680.715713 -1547.877705
58399    gdb_58400                CC(O)C(OC=N)C#C       2.14435    1.190170    0.797170   3.0250   77.00 -0.2673  0.0149  0.2821  1410.8182  0.143439 -439.038126 -439.027581 -439.026636 -439.074438  37.008 -1720.640973 -1730.021605 -1740.096890 -1600.293532
58400    gdb_58401                CC(O)C(OC=N)C#N       2.17750    1.188720    0.800380   4.3048   72.00 -0.2869 -0.0029  0.2840  1386.6443  0.133034 -455.142690 -455.132495 -455.131551 -455.178824  35.021 -1637.651653 -1646.362733 -1655.845649 -1523.569889
58401    gdb_58402                CC(O)C(OC=O)C#C       2.11754    1.185010    0.794370   3.0875   72.51 -0.2782 -0.0070  0.2711  1389.4849  0.131495 -458.944090 -458.933877 -458.932933 -458.980267  35.692 -1673.903475 -1682.603888 -1692.086804 -1560.208885
58402    gdb_58403                CC(O)C(OC=O)C#N       2.12388    1.189580    0.798020   4.9725   67.43 -0.2978 -0.0235  0.2743  1366.3630  0.120684 -475.044268 -475.034230 -475.033286 -475.080536  34.053 -1588.161901 -1596.082947 -1604.972867 -1480.901787
58403    gdb_58404                CN(C)C(CC=O)C#N       2.23621    1.157370    0.920510   2.2797   77.32 -0.2468 -0.0333  0.2136  1323.9560  0.156613 -419.211007 -419.200680 -419.199736 -419.247001  35.825 -1816.854418 -1827.260400 -1837.929308 -1689.569865
58404    gdb_58405                CC(C)C(CC=O)C=O       2.26060    1.038310    0.757000   4.2755   80.40 -0.2517 -0.0318  0.2199  1521.1506  0.177841 -424.249160 -424.238100 -424.237156 -424.287110  37.944 -2001.328259 -2013.052010 -2024.906910 -1862.260342
58405    gdb_58406                CC(C)C(NC=O)C=O       1.71649    1.473230    0.899380   2.2895   77.06 -0.2561 -0.0413  0.2148  1337.3066  0.168535 -440.326796 -440.316488 -440.315544 -440.362814  36.484 -1901.441376 -1912.747833 -1924.009737 -1767.538486
58406    gdb_58407                CC(C)C(OC=N)C=O       2.08556    1.154540    0.787520   1.8220   78.90 -0.2560 -0.0433  0.2126  1465.5223  0.166959 -440.293813 -440.283014 -440.282070 -440.331276  37.085 -1880.744247 -1891.742597 -1903.004501 -1747.748107
58407    gdb_58408                CC(C)C(OC=O)C=O       2.34275    1.142360    0.809080   5.4772   74.29 -0.2699 -0.0471  0.2228  1413.9890  0.155114 -460.194914 -460.184575 -460.183630 -460.231138  35.802 -1830.955173 -1841.353624 -1852.021905 -1703.919113
58408    gdb_58409                CC(C)N(CC=O)C=O       1.78540    1.198100    0.885660   3.7450   77.50 -0.2469 -0.0349  0.2120  1407.1149  0.167784 -440.318616 -440.308073 -440.307129 -440.355572  36.537 -1896.308353 -1907.467345 -1918.729249 -1762.994066
58409    gdb_58410                CC(O)C(CC=O)C=O       2.07905    1.069940    0.755360   2.8536   73.31 -0.2556 -0.0365  0.2191  1479.6513  0.154480 -460.175518 -460.164792 -460.163847 -460.212832  36.698 -1818.784008 -1828.939614 -1839.607894 -1692.431934
58410    gdb_58411                CC(O)C(NC=O)C=O       1.73058    1.511610    0.902150   0.9896   69.81 -0.2562 -0.0395  0.2168  1283.6335  0.144976 -476.254803 -476.244800 -476.243856 -476.290323  35.275 -1719.931888 -1729.652002 -1739.727914 -1598.831436
58411    gdb_58412                CC(O)C(OC=N)C=O       2.34412    1.151050    0.810960   4.3958   71.84 -0.2505 -0.0384  0.2121  1387.5949  0.143722 -476.218251 -476.207995 -476.207051 -476.254101  35.701 -1696.995179 -1706.556534 -1716.632446 -1576.101805
58412    gdb_58413                CC(O)C(OC=O)C=O       2.38526    1.140980    0.809360   5.2678   67.10 -0.2650 -0.0459  0.2191  1364.5208  0.131520 -496.121385 -496.111335 -496.110391 -496.156986  34.680 -1648.481831 -1657.283899 -1666.766815 -1534.169771
58413    gdb_58414                CN(C)C(CC=O)C=O       2.40299    1.004260    0.845320   1.1803   77.61 -0.2140 -0.0357  0.1783  1427.7320  0.166495 -440.279341 -440.268573 -440.267629 -440.316274  36.864 -1871.662937 -1882.680740 -1893.942644 -1738.334217
58414    gdb_58415              CC(C)C1(C)C(C)C1C       1.84781    1.288190    1.177350   0.1424   95.83 -0.2494  0.0764  0.3258  1357.4666  0.249472 -353.560622 -353.548883 -353.547939 -353.596602  43.962 -2469.097313 -2485.727556 -2501.140432 -2289.192365
58415    gdb_58416              CC(C)C1(C)C(C)C1O       1.89927    1.310330    1.219850   1.3817   88.74 -0.2414  0.0704  0.3119  1293.8563  0.226006 -389.486000 -389.474628 -389.473684 -389.521611  42.601 -2285.938103 -2301.020910 -2315.247794 -2118.916543
58416    gdb_58417              CC(C)C1(C)C(O)C1O       1.96374    1.311330    1.253170   2.0107   81.42 -0.2275  0.0539  0.2814  1237.7802  0.202924 -425.409334 -425.398515 -425.397571 -425.444588  40.818 -2101.496266 -2115.148351 -2128.189243 -1947.365622
58417    gdb_58418              CC(C)C1(O)C(C)C1C       1.91432    1.309170    1.169030   1.3424   88.72 -0.2403  0.0699  0.3103  1313.7728  0.225742 -389.489381 -389.477953 -389.477009 -389.524981  42.790 -2288.059711 -2303.107377 -2317.334261 -2121.031248
58418    gdb_58419              CC(C)C1(O)C(C)C1O       1.96220    1.330330    1.209550   1.3030   81.67 -0.2407  0.0670  0.3077  1251.4500  0.202124 -425.414005 -425.402860 -425.401916 -425.449442  41.505 -2104.427360 -2117.874878 -2130.915770 -1950.411551
58419    gdb_58420              CC(C)C1(O)C(O)C1O       2.03370    1.329760    1.241530   1.1954   74.35 -0.2246  0.0485  0.2732  1195.7501  0.179033 -461.335900 -461.325316 -461.324372 -461.370884  39.730 -1919.082537 -1931.104354 -1942.959254 -1777.897404
58420    gdb_58421              CC(O)C1(C)C(C)C1C       1.87657    1.301170    1.193670   1.3884   88.81 -0.2504  0.0709  0.3214  1307.4586  0.225963 -389.487054 -389.475521 -389.474576 -389.523022  42.781 -2286.599498 -2301.581275 -2315.807532 -2119.801958
58421    gdb_58422              CC(O)C1(C)C(C)C1O       1.93702    1.414130    1.202090   2.2801   81.77 -0.2222  0.0640  0.2863  1235.6287  0.203439 -425.408521 -425.397726 -425.396782 -425.444112  40.474 -2100.986101 -2114.653247 -2127.694139 -1947.066928
58422    gdb_58423              CC(O)C1(C)C(C)N1C       1.95093    1.324260    1.225760   1.6746   85.64 -0.2122  0.0702  0.2825  1266.0824  0.213745 -405.521564 -405.510095 -405.509151 -405.557626  42.123 -2159.650662 -2173.783420 -2187.417308 -1999.289482
58423    gdb_58424              CC(O)C1(C)C(O)C1O       2.02516    1.339610    1.255500   2.9304   74.33 -0.2323  0.0426  0.2749  1186.0051  0.179690 -461.337386 -461.326943 -461.325999 -461.372111  39.391 -1920.015015 -1932.125311 -1943.980211 -1778.667358
58424    gdb_58425              CC(O)C1(O)C(C)C1C       1.95509    1.325170    1.182300   2.2178   81.66 -0.2468  0.0633  0.3102  1262.4498  0.202691 -425.417164 -425.406175 -425.405230 -425.452470  41.148 -2106.409661 -2119.955070 -2132.995335 -1952.311648
58425    gdb_58426              CC(O)C1(O)C(C)C1O       2.05168    1.334630    1.211270   1.6881   74.85 -0.2341  0.0686  0.3027  1203.3908  0.178993 -461.340855 -461.330158 -461.329213 -461.375734  39.914 -1922.191844 -1934.142753 -1945.997025 -1780.940823
58426    gdb_58427              CC(O)C1(O)C(O)C1O       2.08264    1.388770    1.256780   2.2507   67.02 -0.2330  0.0554  0.2884  1134.2759  0.156792 -497.267990 -497.258306 -497.257362 -497.301885  37.206 -1740.135168 -1750.944010 -1761.612918 -1611.381616
58427    gdb_58428              CC(C)C1(C)C2CC1C2       2.63854    1.292180    1.203890   0.0734   92.50 -0.2772  0.0841  0.3612  1237.7041  0.229081 -352.304064 -352.294543 -352.293598 -352.337899  37.894 -2308.447479 -2324.692432 -2338.918688 -2140.567486
58428    gdb_58429              CC(C)C1(C)C2CC1O2       2.69823    1.271440    1.209290   1.9174   85.00 -0.2340  0.0805  0.3145  1204.4592  0.204217 -388.222736 -388.213271 -388.212327 -388.257095  36.925 -2121.080194 -2135.582554 -2148.623446 -1966.643954
58429    gdb_58430              CC(C)C1(O)C2CC1C2       2.76407    1.295560    1.248900   1.3602   85.44 -0.2562  0.0699  0.3261  1185.3971  0.205195 -388.241875 -388.232616 -388.231671 -388.275435  36.773 -2133.090089 -2147.721716 -2160.761981 -1978.152469
58430    gdb_58431              CC(C)C1(O)C2CC1O2       2.85429    1.283040    1.244990   1.6974   77.88 -0.2527  0.0748  0.3275  1152.6314  0.181180 -424.161355 -424.152478 -424.151534 -424.194562  35.047 -1946.229831 -1959.323434 -1971.178334 -1804.185639
58431    gdb_58432              CC(O)C1(C)C2CC1C2       2.71152    1.314390    1.199440   1.4093   85.32 -0.2549  0.0755  0.3304  1188.6345  0.205627 -388.230998 -388.221753 -388.220808 -388.264609  36.668 -2126.264673 -2140.905086 -2153.945350 -1971.359057
58432    gdb_58433              CC(O)C1(C)C2CC1O2       2.77244    1.295380    1.202470   1.6947   77.88 -0.2360  0.0728  0.3088  1155.6787  0.180677 -424.149055 -424.139856 -424.138912 -424.182941  35.734 -1938.511470 -1951.403015 -1963.257915 -1796.893357
58433    gdb_58434              CC(O)C1(O)C2CC1C2       2.84386    1.319760    1.251580   2.2274   78.18 -0.2538  0.0580  0.3118  1134.4057  0.182280 -424.169921 -424.161197 -424.160252 -424.202851  35.010 -1951.605073 -1964.794685 -1976.648957 -1809.387061
58434    gdb_58435              CC(O)C1(O)C2CC1N2       2.88048    1.308380    1.242570   2.2703   74.43 -0.2343  0.0482  0.2825  1119.2645  0.170862 -440.204354 -440.195705 -440.194761 -440.237291  34.341 -1824.607919 -1836.955414 -1848.217318 -1688.771674
58435    gdb_58436              CC(O)C1(O)C2CC1O2       2.94057    1.304580    1.245340   1.4014   70.71 -0.2525  0.0685  0.3210  1102.7979  0.157872 -460.088662 -460.080181 -460.079237 -460.121474  33.591 -1764.281087 -1775.845450 -1786.514358 -1635.103966
58436    gdb_58437              CC(C)C1(C)C2CCC12       2.31014    1.312260    1.226050   0.1971   92.05 -0.2445  0.0849  0.3294  1251.3953  0.228505 -352.335989 -352.326130 -352.325186 -352.370117  38.719 -2328.480704 -2344.513559 -2358.740443 -2160.784571
58437    gdb_58438              CC(C)C1(C)C2COC12       2.36514    1.336940    1.237540   1.5410   84.87 -0.2289  0.0786  0.3075  1204.1394  0.204273 -388.252584 -388.242897 -388.241952 -388.286818  37.204 -2139.810083 -2154.173136 -2167.213401 -1985.295404
58438    gdb_58439              CC(C)C1(O)C2CCC12       2.42793    1.300510    1.242120   1.2934   84.85 -0.2406  0.0681  0.3087  1208.0110  0.204644 -388.262969 -388.253339 -388.252395 -388.296771  37.645 -2146.326764 -2160.725585 -2173.766477 -1991.541001
58439    gdb_58440              CC(C)C1(O)C2COC12       2.48426    1.325520    1.250620   0.5426   77.67 -0.2256  0.0629  0.2886  1161.5431  0.180576 -424.177829 -424.168460 -424.167516 -424.211576  36.013 -1956.567414 -1969.352283 -1981.207183 -1814.862077
58440    gdb_58441              CC(O)C1(C)C2CCC12       2.37370    1.323630    1.225840   1.5039   84.99 -0.2402  0.0742  0.3144  1205.8176  0.204869 -388.261540 -388.251839 -388.250895 -388.295677  37.611 -2145.430053 -2159.784322 -2172.825214 -1990.854506
58441    gdb_58442              CC(O)C1(C)C2CCN12       2.41774    1.387660    1.251220   1.7857   81.50 -0.2269  0.0673  0.2941  1165.1468  0.193216 -404.300570 -404.291017 -404.290073 -404.334526  36.797 -2021.317558 -2034.875518 -2047.323414 -1873.005806
58442    gdb_58443              CC(O)C1(C)C2COC12       2.33678    1.634530    1.201700   2.3793   78.07 -0.2374  0.0668  0.3042  1121.8357  0.181626 -424.177926 -424.168919 -424.167975 -424.211276  35.227 -1956.628283 -1969.640309 -1981.495209 -1814.673824
58443    gdb_58444              CC(O)C1(O)C2CCC12       2.51216    1.313200    1.242700   2.3154   77.76 -0.2431  0.0582  0.3014  1160.5400  0.181583 -424.189753 -424.180587 -424.179643 -424.223182  35.995 -1964.049832 -1976.962084 -1988.816984 -1822.144946
58444    gdb_58445              CC(O)C1(O)C2COC12       2.43182    1.627960    1.206760   1.7178   70.78 -0.2346  0.0589  0.2935  1078.6538  0.157881 -460.102121 -460.093432 -460.092487 -460.135043  34.109 -1772.726730 -1784.160572 -1794.828852 -1643.618636
58445    gdb_58446             CC(C)C1(C)CC(=N)O1       2.53359    1.288870    1.081190   2.9927   83.28 -0.2564  0.0312  0.2876  1249.2186  0.192444 -404.367419 -404.357534 -404.356589 -404.402161  37.582 -2063.265907 -2076.615534 -2089.062802 -1915.447377
58446    gdb_58447             CC(C)C1(CC(=O)C1)C       2.96670    1.019890    0.970910   3.0238   85.72 -0.2380 -0.0157  0.2223  1368.7008  0.202834 -388.312968 -388.302811 -388.301867 -388.347755  38.869 -2177.701586 -2191.769710 -2204.810602 -2023.533920
58447    gdb_58448             CC(C)C1(C)CC(=O)N1       2.56695    1.218980    1.035770   3.9684   82.38 -0.2439  0.0359  0.2798  1277.8366  0.192480 -404.385744 -404.375699 -404.374755 -404.420821  38.070 -2074.765010 -2088.014235 -2100.462131 -1927.156695
58448    gdb_58449             CC(C)C1(C)CC(=O)O1       2.53551    1.294050    1.083310   4.2270   78.12 -0.2691  0.0143  0.2835  1226.5083  0.180484 -424.272314 -424.262623 -424.261679 -424.306857  36.544 -2015.857602 -2028.440413 -2040.295313 -1874.651762
58449    gdb_58450             CC(C)C1(CC(=O)C1)O       3.11170    1.035640    0.974360   1.5968   78.80 -0.2432 -0.0266  0.2166  1323.8053  0.178367 -424.241161 -424.230929 -424.229985 -424.276998  38.190 -1996.308814 -2008.552143 -2020.407043 -1855.914971
58450    gdb_58451             CC(O)C1(C)CC(=N)O1       2.59120    1.318130    1.110090   2.9713   76.36 -0.2622  0.0280  0.2902  1191.4799  0.168978 -440.297805 -440.288287 -440.287343 -440.331881  36.247 -1883.249263 -1895.051452 -1906.313356 -1748.127750
58451    gdb_58452             CC(O)C1(C)CC(=O)C1       3.00635    1.022560    0.983960   3.4566   78.66 -0.2393 -0.0178  0.2215  1318.6097  0.179035 -424.239884 -424.229814 -424.228869 -424.275090  37.832 -1995.507485 -2007.852470 -2019.706742 -1854.717684
58452    gdb_58453             CC(O)C1(C)CC(=O)N1       2.66213    1.236140    1.058780   3.8726   75.43 -0.2515  0.0236  0.2751  1220.6442  0.169188 -440.316379 -440.306842 -440.305898 -440.350365  36.522 -1894.904615 -1906.694882 -1917.956786 -1759.726626
58453    gdb_58454             CC(O)C1(C)CC(=O)O1       2.58154    1.332020    1.114820   3.8593   71.20 -0.2732  0.0113  0.2845  1166.8355  0.157015 -460.202921 -460.193594 -460.192649 -460.236855  35.190 -1835.979637 -1847.013128 -1857.681409 -1707.506582
58454    gdb_58455             CC(O)C1(O)CC(=O)C1       2.87617    1.070320    1.048120   3.4147   71.58 -0.2451 -0.0248  0.2203  1246.5055  0.155841 -460.169775 -460.160252 -460.159307 -460.204178  36.211 -1815.180224 -1826.090723 -1836.759004 -1687.001471
58455    gdb_58456              CC(C)C1(C)CC(C)C1       2.66593    0.978630    0.966260   0.0602   95.85 -0.2713  0.0776  0.3489  1496.7009  0.250434 -353.565836 -353.554924 -353.553980 -353.601029  42.227 -2472.369145 -2489.518338 -2504.931214 -2291.970347
58456    gdb_58457              CC(C)C1(C)CC(C)O1       2.31388    1.309540    1.052160   1.4057   88.59 -0.2382  0.0802  0.3184  1324.9832  0.226715 -389.496561 -389.485946 -389.485002 -389.531732  40.587 -2292.565226 -2308.123057 -2322.349941 -2125.267561
58457    gdb_58458              CC(C)C1(C)CC(O)C1       2.70845    0.981400    0.967140   1.3053   88.54 -0.2500  0.0765  0.3266  1437.3498  0.226977 -389.489958 -389.479314 -389.478370 -389.524936  41.025 -2288.421784 -2303.961417 -2318.188301 -2121.003010
58458    gdb_58459              CC(C)C1(O)CC(C)C1       2.88202    0.988880    0.953570   1.2570   88.94 -0.2503  0.0667  0.3170  1456.4813  0.226517 -389.496519 -389.485769 -389.484825 -389.531661  41.218 -2292.538871 -2308.011987 -2322.238872 -2125.223008
58459    gdb_58460              CC(C)C1(O)CC(O)C1       2.29529    1.224820    1.142370   2.2418   81.30 -0.2531  0.0661  0.3193  1262.6302  0.203232 -425.419248 -425.408863 -425.407919 -425.453814  39.899 -2107.717390 -2121.641814 -2134.682707 -1953.155020
58460    gdb_58461              CC(O)C1(C)CC(C)C1       2.72196    0.980810    0.976230   1.4690   88.71 -0.2524  0.0695  0.3219  1445.4853  0.226888 -389.492508 -389.481776 -389.480831 -389.527729  41.077 -2290.021932 -2305.506344 -2319.732601 -2122.755643
58461    gdb_58462              CC(O)C1(C)CC(C)O1       2.39437    1.364190    1.078600   1.5431   81.62 -0.2497  0.0795  0.3293  1258.1665  0.203528 -425.429490 -425.419319 -425.418375 -425.464037  39.021 -2114.144337 -2128.203049 -2141.243941 -1959.570045
58462    gdb_58463              CC(O)C1(C)CC(O)C1       2.82026    0.971780    0.961250   1.8768   81.07 -0.2539  0.0653  0.3191  1394.3952  0.203450 -425.417048 -425.406645 -425.405700 -425.451900  39.849 -2106.336870 -2120.250000 -2133.290264 -1951.953968
58463    gdb_58464              CC(O)C1(O)CC(C)C1       2.98353    0.992280    0.957680   2.2160   81.76 -0.2489  0.0597  0.3086  1405.1607  0.203601 -425.424367 -425.414125 -425.413181 -425.459092  39.467 -2110.929608 -2124.943767 -2137.984659 -1956.467013
58464    gdb_58465              CC(O)C1(O)CC(O)C1       2.35069    1.242140    1.151830   1.5313   74.19 -0.2485  0.0606  0.3091  1211.0460  0.180208 -461.348704 -461.338823 -461.337878 -461.382838  38.177 -1927.117162 -1939.580118 -1951.434391 -1785.398647
58465    gdb_58466              CC(O)C1(O)CN(C)C1       3.16878    1.011030    0.968100   2.0008   79.03 -0.2230  0.0685  0.2916  1365.2270  0.192075 -441.458655 -441.448537 -441.447593 -441.493236  38.370 -1983.841466 -1997.044255 -2009.492151 -1835.665883
58466    gdb_58467              CC(C)C1(C)CC1(C)C       2.25843    1.186720    1.081440   0.0818   96.03 -0.2497  0.0750  0.3248  1382.1016  0.248978 -353.561444 -353.549747 -353.548803 -353.597462  44.260 -2469.613125 -2486.269724 -2501.682600 -2289.732023
58467    gdb_58468              CC(C)C1(C)CC1(C)O       2.29770    1.209460    1.089350   1.3208   89.10 -0.2440  0.0714  0.3153  1327.6947  0.225395 -389.489630 -389.478329 -389.477385 -389.524989  43.069 -2288.215961 -2303.343321 -2317.570205 -2121.036268
58468    gdb_58469              CC(C)C1(C)OC1(C)C       2.34572    1.183430    1.091030   1.6823   88.86 -0.2509  0.0767  0.3276  1348.6040  0.224769 -389.496548 -389.484998 -389.484054 -389.532586  42.922 -2292.557068 -2307.528178 -2321.755062 -2125.803454
58469    gdb_58470              CC(C)C1(O)CC1(C)C       2.33654    1.214680    1.104160   1.2391   89.20 -0.2472  0.0671  0.3143  1326.9860  0.225463 -389.492427 -389.481167 -389.480223 -389.527610  43.015 -2289.971104 -2305.124191 -2319.351075 -2122.680969
58470    gdb_58471              CC(C)C1(O)CC1(C)O       2.38015    1.219870    1.115720   2.3379   81.69 -0.2282  0.0546  0.2828  1276.9063  0.202004 -425.420286 -425.409459 -425.408515 -425.455117  41.498 -2108.368744 -2122.015810 -2135.056702 -1953.972665
58471    gdb_58472              CC(O)C1(C)CC1(C)C       2.33050    1.230170    1.093230   1.2579   89.45 -0.2498  0.0722  0.3220  1321.8071  0.225609 -389.488320 -389.476911 -389.475967 -389.524004  42.954 -2287.393924 -2302.453513 -2316.680397 -2120.418172
58472    gdb_58473              CC(O)C1(C)CC1(C)O       2.34939    1.247820    1.096630   1.4778   82.03 -0.2430  0.0702  0.3132  1272.1972  0.201649 -425.416363 -425.405169 -425.404225 -425.451843  41.998 -2105.907026 -2119.323796 -2132.364688 -1951.918200
58473    gdb_58474              CC(O)C1(C)NC1(C)C       2.36886    1.193980    1.089260   1.9807   85.68 -0.2312  0.0688  0.3000  1317.6098  0.214093 -405.534368 -405.522938 -405.521994 -405.570518  42.352 -2167.685287 -2181.842518 -2195.476406 -2007.379328
58474    gdb_58475              CC(O)C1(C)OC1(C)C       2.41237    1.186890    1.090820   0.9727   81.89 -0.2482  0.0685  0.3168  1303.8616  0.201116 -425.421843 -425.410471 -425.409527 -425.457870  41.800 -2109.345776 -2122.650849 -2135.691741 -1955.700197
58475    gdb_58476              CC(O)C1(O)CC1(C)C       2.40089    1.218800    1.125840   2.1045   82.11 -0.2475  0.0599  0.3074  1275.8825  0.202254 -425.420078 -425.409182 -425.408237 -425.455201  41.439 -2108.238222 -2121.841990 -2134.882254 -1954.025375
58476    gdb_58477              CC(O)C1(O)CC1(C)O       2.46474    1.224460    1.139370   3.0214   74.81 -0.2419  0.0555  0.2974  1225.4959  0.178782 -461.348535 -461.338065 -461.337121 -461.383176  39.934 -1927.011113 -1939.104466 -1950.959366 -1785.610745
58477    gdb_58478               CC(C)C1(C)CC1C#C       2.12325    1.297590    1.055680   0.8069   92.48 -0.2375  0.0507  0.2882  1305.9362  0.202676 -351.124029 -351.113401 -351.112456 -351.158905  40.559 -2195.816516 -2209.589711 -2222.629975 -2041.960722
58478    gdb_58479               CC(C)C1(C)CC1C#N       2.13217    1.310310    1.065930   4.2162   86.83 -0.2792  0.0319  0.3111  1274.7893  0.192534 -367.232837 -367.222581 -367.221637 -367.267582  38.356 -2115.490344 -2128.607792 -2141.055688 -1967.929720
58479    gdb_58480               CC(C)C1(C)NC1C#C       2.31224    1.301310    0.994210   1.7711   89.38 -0.2404  0.0369  0.2772  1303.9372  0.191584 -367.158841 -367.148540 -367.147596 -367.193798  39.420 -2069.057188 -2082.146398 -2094.594294 -1921.629596
58480    gdb_58481               CC(C)C1(C)NC1C#N       2.38074    1.315400    0.983300   4.8599   83.84 -0.2705  0.0161  0.2866  1276.5112  0.181107 -383.266587 -383.256422 -383.255478 -383.302895  37.465 -1988.064601 -2000.349972 -2012.204872 -1847.862148
58481    gdb_58482               CC(C)C1(C)OC1C#C       2.19003    1.282210    1.060440   1.7450   85.12 -0.2562  0.0223  0.2785  1276.8493  0.178419 -387.049450 -387.038962 -387.038018 -387.084671  39.006 -2012.684289 -2024.767603 -2036.622503 -1872.159924
58482    gdb_58483               CC(C)C1(C)OC1C#N       2.19527    1.296110    1.069720   3.9784   79.68 -0.2903  0.0000  0.2903  1246.2472  0.168056 -403.154595 -403.144435 -403.143491 -403.189679  36.970 -1930.059552 -1941.459508 -1952.721412 -1795.826592
58483    gdb_58484               CC(C)C1(O)CC1C#C       2.22684    1.295710    1.058730   1.7149   85.22 -0.2415  0.0453  0.2868  1262.1300  0.178863 -387.050547 -387.040172 -387.039227 -387.085167  39.427 -2013.372667 -2025.526888 -2037.381161 -1872.471168
58484    gdb_58485               CC(C)C1(O)CC1C#N       2.22169    1.298350    1.065920   3.2537   79.96 -0.2656  0.0295  0.2951  1235.6989  0.168804 -403.159665 -403.149708 -403.148764 -403.194174  37.144 -1933.241022 -1944.768363 -1956.030267 -1798.647244
58485    gdb_58486               CC(O)C1(C)CC1C#C       2.16769    1.290190    1.066170   2.1812   85.63 -0.2372  0.0508  0.2880  1266.6694  0.179060 -387.048449 -387.038005 -387.037060 -387.083337  39.405 -2012.056153 -2024.167076 -2036.021349 -1871.322827
58486    gdb_58487               CC(O)C1(C)CC1C#N       2.20434    1.323010    1.084790   4.1520   80.18 -0.2729  0.0332  0.3062  1225.0653  0.168779 -403.158395 -403.148261 -403.147317 -403.193130  37.276 -1932.444086 -1943.860357 -1955.122261 -1797.992125
58487    gdb_58488               CC(O)C1(C)NC1C#C       2.21254    1.270300    1.065790   2.4549   82.18 -0.2404  0.0379  0.2782  1254.3083  0.167684 -403.089542 -403.079240 -403.078296 -403.124378  38.524 -1889.238209 -1900.549058 -1911.810963 -1754.849626
58488    gdb_58489               CC(O)C1(C)NC1C#N       2.24973    1.297210    1.080050   4.3655   76.78 -0.2691  0.0183  0.2873  1215.7359  0.157253 -419.197852 -419.187802 -419.186858 -419.232773  36.504 -1808.599537 -1819.179339 -1829.848247 -1680.641667
58489    gdb_58490               CC(O)C1(C)OC1C#C       2.24315    1.265980    1.072830   1.4167   78.31 -0.2587  0.0206  0.2792  1236.8682  0.154918 -422.973274 -422.963063 -422.962119 -423.008064  37.806 -1828.549931 -1839.029331 -1849.698239 -1700.870047
58490    gdb_58491               CC(O)C1(C)OC1C#N       2.25387    1.277400    1.081180   4.8210   72.88 -0.2778 -0.0018  0.2760  1207.1383  0.144485 -439.077691 -439.067794 -439.066850 -439.112393  35.807 -1745.468367 -1755.255625 -1765.331537 -1624.110636
58491    gdb_58492               CC(O)C1(O)CC1C#C       2.28538    1.281230    1.074210   2.7025   78.33 -0.2432  0.0403  0.2835  1221.8682  0.155597 -422.975946 -422.965964 -422.965020 -423.010344  37.870 -1830.226635 -1840.849735 -1851.518643 -1702.300768
58492    gdb_58493               CC(O)C1(O)CC1C#N       2.30354    1.295670    1.081430   5.8208   72.92 -0.2707  0.0221  0.2927  1191.3075  0.145256 -439.083135 -439.073481 -439.072537 -439.117436  35.794 -1748.884526 -1758.824268 -1768.900180 -1627.275164
58493    gdb_58494               CN(C)C1(C)CC1C#N       1.96022    1.528850    1.206560   3.8217   83.88 -0.2111  0.0305  0.2415  1176.0396  0.181030 -383.258859 -383.248783 -383.247839 -383.293286  37.419 -1983.215212 -1995.556431 -2007.411331 -1841.832414
58494    gdb_58495               CC(C)C1(C)CC1C=O       2.28672    1.132450    0.968040   3.3674   87.52 -0.2423 -0.0165  0.2258  1372.6446  0.202892 -388.302459 -388.291870 -388.290926 -388.337887  39.274 -2171.107094 -2184.904134 -2197.945026 -2017.341661
58495    gdb_58496               CC(C)C1(C)CN1C=O       2.01407    1.385450    1.113280   3.8625   83.69 -0.2454  0.0088  0.2542  1249.1055  0.191836 -404.353301 -404.342989 -404.342045 -404.388267  38.092 -2054.406735 -2067.488415 -2079.936311 -1906.728767
58496    gdb_58497               CC(C)C1(C)NC1C=O       2.29031    1.152730    0.983000   3.2561   83.67 -0.2447 -0.0265  0.2182  1344.5643  0.191481 -404.344861 -404.334408 -404.333464 -404.380289  38.455 -2049.110559 -2062.103761 -2074.551657 -1901.722500
58497    gdb_58498               CC(C)C1(C)OC1C=O       2.12931    1.335920    1.109820   3.2285   79.99 -0.2560 -0.0409  0.2151  1241.4431  0.178591 -424.226016 -424.215635 -424.214691 -424.261244  37.696 -1986.805191 -1998.955020 -2010.809920 -1846.029194
58498    gdb_58499               CC(C)C1(O)CC1C=O       2.39373    1.141200    0.974220   4.2247   80.44 -0.2459 -0.0204  0.2255  1324.9108  0.178833 -424.228712 -424.218324 -424.217380 -424.263861  38.267 -1988.496955 -2000.642392 -2012.497292 -1847.671385
58499    gdb_58500               CC(O)C1(C)CC1C=O       1.91343    1.355850    1.124600   3.9928   80.62 -0.2325 -0.0084  0.2241  1241.7159  0.179550 -424.229025 -424.218747 -424.217802 -424.264003  37.983 -1988.693365 -2000.907828 -2012.762100 -1847.760491
58500    gdb_58501               CC(O)C1(C)CN1C=O       2.10552    1.430120    1.126780   3.8937   77.01 -0.2492  0.0002  0.2494  1191.4578  0.167960 -440.282724 -440.272586 -440.271642 -440.317583  36.973 -1873.785800 -1885.198933 -1896.460837 -1739.155626
58501    gdb_58502               CC(O)C1(C)NC1C=O       2.37485    1.136330    0.982330   4.6169   76.83 -0.2445 -0.0247  0.2198  1310.5556  0.167635 -440.269053 -440.258679 -440.257734 -440.304813  37.457 -1865.207124 -1876.472166 -1887.733442 -1731.142336
58502    gdb_58503               CC(O)C1(C)OC1C=O       2.39259    1.119300    0.993170   3.7653   73.16 -0.2576 -0.0402  0.2174  1297.2389  0.154840 -460.150793 -460.140527 -460.139583 -460.186425  36.762 -1803.268848 -1813.713108 -1824.382016 -1675.861303
58503    gdb_58504               CC(O)C1(O)CC1C=O       1.96470    1.355110    1.133150   4.5637   73.48 -0.2362 -0.0128  0.2234  1196.7140  0.155438 -460.153705 -460.143597 -460.142653 -460.188597  37.022 -1805.096154 -1815.639561 -1826.308469 -1677.224253
58504    gdb_58505              CC(C)C1(C)CC2CC12       2.47160    1.295900    1.189580   0.1942   91.66 -0.2475  0.0822  0.3296  1250.4452  0.228365 -352.336854 -352.327118 -352.326174 -352.370587  38.787 -2329.023499 -2345.133537 -2359.360421 -2161.079500
58505    gdb_58506              CC(C)C1(C)CC2NC12       2.47102    1.314810    1.212280   1.5335   88.44 -0.2241  0.0837  0.3079  1221.5317  0.216856 -368.376639 -368.366993 -368.366049 -368.410350  38.093 -2205.384773 -2220.662107 -2234.295995 -2043.804343
58506    gdb_58507              CC(C)C1(C)CC2OC12       2.48084    1.321640    1.222850   1.6952   84.34 -0.2486  0.0778  0.3263  1199.5129  0.203941 -388.261014 -388.251409 -388.250465 -388.294805  37.422 -2145.099983 -2159.514493 -2172.555385 -1990.307318
58507    gdb_58508              CC(C)C1(C)CN2CC12       2.54382    1.281310    1.188190   1.6837   87.76 -0.2276  0.0727  0.3004  1232.3951  0.216716 -368.374078 -368.364414 -368.363470 -368.407940  37.883 -2203.777723 -2219.043761 -2232.677650 -2042.292046
58508    gdb_58509              CC(C)C1(C)OC2CC12       2.54425    1.324070    1.245950   1.5110   84.66 -0.2309  0.0826  0.3135  1193.8573  0.203889 -388.260430 -388.250817 -388.249873 -388.294201  37.587 -2144.733518 -2159.143007 -2172.183899 -1989.928303
58509    gdb_58510              CC(C)C1(O)CC2CC12       2.59340    1.310220    1.201460   1.1355   84.67 -0.2417  0.0691  0.3107  1203.9755  0.204342 -388.266900 -388.257301 -388.256357 -388.300554  37.812 -2148.793501 -2163.211776 -2176.252668 -1993.914868
58510    gdb_58511              CC(C)C1(O)CC2NC12       2.59111    1.329020    1.223740   0.7923   81.39 -0.2277  0.0666  0.2943  1175.3569  0.192828 -404.306102 -404.296572 -404.295628 -404.339772  37.131 -2024.788938 -2038.361330 -2050.809226 -1876.297718
58511    gdb_58512              CC(C)C1(O)CC2OC12       2.60137    1.336100    1.234330   1.8138   77.35 -0.2530  0.0605  0.3135  1153.4281  0.179927 -424.189633 -424.180155 -424.179211 -424.223342  36.439 -1963.974531 -1976.691001 -1988.545901 -1822.245348
58512    gdb_58513              CC(C)C1(O)CN2CC12       2.66960    1.294800    1.202270   2.4315   80.83 -0.2277  0.0600  0.2877  1185.7944  0.192719 -404.302723 -404.293227 -404.292283 -404.336384  36.890 -2022.668585 -2036.262312 -2048.710208 -1874.171718
58513    gdb_58514              CC(O)C1(C)CC2CC12       2.54787    1.291890    1.203200   1.4829   84.61 -0.2423  0.0713  0.3137  1204.8407  0.204612 -388.263103 -388.253515 -388.252571 -388.296814  37.718 -2146.410850 -2160.836027 -2173.876919 -1991.567984
58514    gdb_58515              CC(O)C1(C)CC2CN12       2.59739    1.344250    1.253020   2.6821   81.52 -0.2250  0.0675  0.2925  1157.8149  0.192806 -404.301259 -404.291768 -404.290823 -404.334880  36.939 -2021.749912 -2035.346777 -2047.794045 -1873.227944
58515    gdb_58516              CC(O)C1(C)CC2NC12       2.54693    1.312900    1.228030   2.2299   81.40 -0.2237  0.0725  0.2962  1174.9563  0.193110 -404.303296 -404.293809 -404.292865 -404.336942  37.024 -2023.028148 -2036.627523 -2049.075419 -1874.521868
58516    gdb_58517              CC(O)C1(C)CC2OC12       2.57521    1.331620    1.244990   1.4923   77.54 -0.2475  0.0700  0.3175  1147.6392  0.180336 -424.188209 -424.178798 -424.177854 -424.221775  36.285 -1963.080958 -1975.839471 -1987.694371 -1821.262041
58517    gdb_58518              CC(O)C1(C)CN2CC12       2.62156    1.272180    1.204970   1.9060   80.72 -0.2272  0.0647  0.2919  1187.0672  0.193123 -404.300019 -404.290566 -404.289622 -404.333727  36.733 -2020.971801 -2034.592511 -2047.040407 -1872.504426
58518    gdb_58519              CC(O)C1(C)OC2CC12       2.61989    1.313460    1.268060   1.0784   77.60 -0.2344  0.0714  0.3059  1147.4136  0.180310 -424.185610 -424.176234 -424.175290 -424.219177  36.419 -1961.450062 -1974.230538 -1986.085438 -1819.631773
58519    gdb_58520              CC(O)C1(O)CC2CC12       2.69096    1.294550    1.226720   2.1427   77.61 -0.2455  0.0596  0.3051  1156.9173  0.181338 -424.194374 -424.185259 -424.184315 -424.227594  36.097 -1966.949551 -1979.893806 -1991.748707 -1824.913516
58520    gdb_58521              CC(O)C1(O)CC2NC12       2.72146    1.312900    1.253020   0.9498   74.53 -0.2257  0.0654  0.2910  1126.2693  0.169836 -440.235660 -440.226600 -440.225656 -440.268859  35.436 -1844.252716 -1856.342304 -1867.604208 -1708.580878
58521    gdb_58522              CC(O)C1(O)CC2OC12       2.73095    1.321580    1.264210   1.5514   70.45 -0.2437  0.0603  0.3040  1103.8774  0.157060 -460.119280 -460.110312 -460.109367 -460.152461  34.672 -1783.494157 -1794.752924 -1805.421204 -1654.548588
58522    gdb_58523              CC(O)C1(O)CN2CC12       2.77128    1.279860    1.226530   2.0374   73.79 -0.2326  0.0507  0.2834  1138.7692  0.169706 -440.229786 -440.220781 -440.219837 -440.262998  35.182 -1840.566728 -1852.690830 -1863.952734 -1704.903047
58523    gdb_58524               CC(C)C1(C)CC=CC1       2.68747    1.221190    1.085910   0.1423   92.62 -0.2344  0.0310  0.2654  1294.2057  0.228623 -352.379363 -352.369498 -352.368554 -352.413273  38.952 -2355.698279 -2371.727369 -2385.954253 -2187.865349
58524    gdb_58525               CC(C)C1(C)CN=CO1       2.47975    1.448890    1.230510   1.9357   80.87 -0.2441  0.0283  0.2724  1153.2235  0.193774 -404.378695 -404.369200 -404.368256 -404.412722  36.145 -2070.341699 -2083.936054 -2096.383950 -1922.074500
58525    gdb_58526               CC(C)C1(O)CC=CC1       2.87233    1.253450    1.090710   1.3567   85.80 -0.2455  0.0206  0.2661  1243.5151  0.204943 -388.311564 -388.301954 -388.301010 -388.345239  37.784 -2176.820563 -2191.231935 -2204.272827 -2021.955107
58526    gdb_58527               CC(O)C1(C)CC=CC1       2.73524    1.229760    1.102280   1.3554   85.52 -0.2356  0.0303  0.2659  1242.8755  0.205058 -388.307498 -388.297820 -388.296875 -388.341363  37.783 -2174.269112 -2188.637813 -2201.678077 -2019.522882
58527    gdb_58528               CC(O)C1(C)CN=CO1       2.56435    1.452070    1.258590   2.3250   74.02 -0.2507  0.0229  0.2736  1104.2233  0.170345 -440.308286 -440.299133 -440.298189 -440.341865  34.836 -1889.826185 -1901.857415 -1913.119319 -1754.392800
58528    gdb_58529               CC(O)C1(O)CC=CC1       2.95617    1.263610    1.104550   2.2421   78.59 -0.2493  0.0169  0.2662  1190.9750  0.181546 -424.241107 -424.231809 -424.230865 -424.274586  36.403 -1996.274929 -2009.104350 -2020.959250 -1854.401419
58529    gdb_58530               CC(C)C1(C)CCC1=O       2.01431    1.393220    1.360850   2.5160   85.15 -0.2318 -0.0178  0.2140  1188.6095  0.203469 -388.311714 -388.301439 -388.300495 -388.347100  38.614 -2176.914690 -2190.908768 -2203.949660 -2023.122901
58530    gdb_58531               CC(C)C1(C)CNC1=O       2.03894    1.418970    1.383610   3.3585   81.92 -0.2403  0.0394  0.2797  1156.2659  0.193143 -404.382847 -404.372775 -404.371831 -404.417388  37.730 -2072.947116 -2086.179398 -2098.627294 -1925.002457
58531    gdb_58532               CC(C)C1(C)COC1=N       2.06399    1.415280    1.365420   2.3368   82.31 -0.2612  0.0311  0.2922  1160.3088  0.193156 -404.358985 -404.349108 -404.348164 -404.393381  37.207 -2057.973496 -2071.328143 -2083.776039 -1909.937848
58532    gdb_58533               CC(C)C1(C)COC1=O       2.07632    1.427220    1.369260   3.9082   77.33 -0.2652  0.0136  0.2788  1140.0465  0.181198 -424.263665 -424.253922 -424.252978 -424.298054  36.169 -2010.430277 -2022.980457 -2034.835357 -1869.127800
58533    gdb_58534               CC(C)C1(C)NCC1=O       2.23749    1.404920    1.151130   2.3352   82.34 -0.2379 -0.0220  0.2158  1212.3944  0.192068 -404.354413 -404.344262 -404.343318 -404.389068  38.010 -2055.104525 -2068.287234 -2080.735130 -1907.231402
58534    gdb_58535               CC(C)C1(C)OCC1=O       2.23172    1.423090    1.177700   1.0618   78.79 -0.2495 -0.0283  0.2212  1185.8006  0.179322 -424.237370 -424.227295 -424.226351 -424.272023  37.177 -1993.929928 -2006.271775 -2018.126675 -1852.793114
58535    gdb_58536               CC(C)C1(N)COC1=O       2.09793    1.432840    1.380920   2.8507   73.93 -0.2421  0.0072  0.2494  1115.8536  0.170272 -440.308548 -440.298920 -440.297975 -440.342824  35.781 -1889.990592 -1901.723755 -1912.985032 -1754.994581
58536    gdb_58537               CC(C)C1(O)CCC1=O       2.02912    1.453930    1.352580   1.8971   77.95 -0.2345 -0.0292  0.2053  1142.2889  0.179591 -424.238990 -424.228913 -424.227969 -424.273775  37.617 -1994.946492 -2007.287084 -2019.141984 -1853.892509
58537    gdb_58538               CC(C)C1(O)CNC1=O       2.06723    1.432000    1.407640   3.2810   75.00 -0.2432  0.0179  0.2611  1112.8380  0.169015 -440.308519 -440.298473 -440.297528 -440.343244  36.868 -1889.972394 -1901.443259 -1912.704535 -1755.258135
58538    gdb_58539               CC(C)C1(O)COC1=N       2.11514    1.422730    1.385010   1.3344   75.18 -0.2649  0.0170  0.2819  1116.9246  0.169197 -440.286000 -440.276244 -440.275300 -440.320311  36.248 -1875.841519 -1887.494361 -1898.756265 -1740.867471
58539    gdb_58540               CC(C)C1(O)COC1=O       2.10139    1.440670    1.401190   2.9949   70.58 -0.2665 -0.0073  0.2592  1094.9554  0.156976 -460.188174 -460.178511 -460.177567 -460.222601  35.309 -1826.725762 -1837.548410 -1848.217318 -1698.562069
58540    gdb_58541               CC(O)C1(C)CCC1=O       2.10690    1.434210    1.357520   2.0498   78.21 -0.2383 -0.0222  0.2161  1136.5583  0.180138 -424.242055 -424.232139 -424.231195 -424.276730  37.234 -1996.869807 -2009.311428 -2021.166328 -1855.746798
58541    gdb_58542               CC(O)C1(C)CNC1=O       2.08038    1.463610    1.411760   2.3651   74.90 -0.2458  0.0298  0.2755  1101.2469  0.169871 -440.313322 -440.303638 -440.302694 -440.347400  36.291 -1892.986320 -1904.684343 -1915.946247 -1757.866062
58542    gdb_58543               CC(O)C1(C)COC1=N       2.10548    1.446570    1.400960   1.6933   75.36 -0.2660  0.0242  0.2902  1106.1925  0.169775 -440.289843 -440.280304 -440.279360 -440.323835  35.852 -1878.253036 -1890.042048 -1901.303952 -1743.078812
58543    gdb_58544               CC(O)C1(C)COC1=O       2.10290    1.455390    1.413960   3.3014   70.40 -0.2692  0.0077  0.2769  1086.5531  0.157575 -460.193811 -460.184326 -460.183382 -460.227888  34.972 -1830.263030 -1841.197375 -1851.866283 -1701.879709
58544    gdb_58545               CC(O)C1(C)NCC1=O       2.29833    1.394870    1.161270   3.7408   75.43 -0.2349 -0.0207  0.2142  1170.4123  0.168153 -440.277887 -440.267807 -440.266863 -440.312810  37.028 -1870.750539 -1882.200068 -1893.461972 -1736.160526
58545    gdb_58546               CC(O)C1(C)OCC1=O       2.31374    1.420670    1.190670   2.2174   72.18 -0.2472 -0.0260  0.2212  1140.3167  0.155307 -460.160858 -460.150834 -460.149889 -460.195685  36.203 -1809.584726 -1820.180843 -1830.849124 -1681.672037
58546    gdb_58547               CC(O)C1(N)COC1=N       2.13565    1.453160    1.407360   1.1628   71.93 -0.2482  0.0177  0.2660  1082.8058  0.158947 -456.334249 -456.324842 -456.323898 -456.368088  35.418 -1757.514030 -1768.496692 -1779.165600 -1628.621171
58547    gdb_58548               CC(O)C1(N)COC1=O       2.13507    1.459770    1.417800   2.4711   66.97 -0.2456  0.0014  0.2470  1063.9467  0.146694 -476.237593 -476.228228 -476.227284 -476.271552  34.574 -1709.132458 -1719.252923 -1729.328835 -1587.052465
58548    gdb_58549               CC(O)C1(O)CCC1=O       2.05103    1.518860    1.357030   0.8053   71.15 -0.2431 -0.0329  0.2102  1089.8958  0.155742 -460.167296 -460.157306 -460.156362 -460.202216  36.612 -1813.624629 -1824.242082 -1834.910990 -1685.770298
58549    gdb_58550               CC(O)C1(O)CNC1=O       2.11306    1.468050    1.437490   2.4505   68.03 -0.2444  0.0107  0.2551  1059.2852  0.145780 -476.237197 -476.227587 -476.226643 -476.271418  35.407 -1708.883965 -1718.850690 -1728.926602 -1586.968378
58550    gdb_58551               CC(O)C1(O)COC1=N       2.15839    1.443050    1.422320   0.5532   68.25 -0.2605  0.0093  0.2698  1065.1256  0.145754 -476.214559 -476.205098 -476.204153 -476.248645  34.938 -1694.678416 -1704.738640 -1714.813925 -1572.678116
58551    gdb_58552               CC(O)C1(O)COC1=O       2.13540    1.460110    1.442790   2.2530   63.64 -0.2687 -0.0127  0.2560  1044.0452  0.133467 -496.116551 -496.107164 -496.106220 -496.150677  34.079 -1645.448452 -1654.666559 -1664.149475 -1530.210817
58552    gdb_58553               CN(C)C1(C)CNC1=O       2.16243    1.430750    1.388060   2.8282   79.14 -0.2022  0.0359  0.2381  1124.6474  0.181672 -420.410613 -420.400744 -420.399800 -420.444998  36.711 -1941.766360 -1954.236846 -1966.091746 -1800.101183
58553    gdb_58554               CN(C)C1(C)COC1=N       2.19432    1.429480    1.373280   1.7834   79.50 -0.2153  0.0272  0.2425  1127.0621  0.181641 -420.386957 -420.377270 -420.376325 -420.421212  36.203 -1926.922007 -1939.506700 -1951.360972 -1785.175254
58554    gdb_58555               CN(C)C1(C)COC1=O       2.21502    1.434340    1.366410   3.4318   74.59 -0.2191  0.0098  0.2289  1110.3342  0.169712 -440.291254 -440.281715 -440.280771 -440.325445  35.168 -1879.138451 -1890.927463 -1902.189367 -1744.089102
58555    gdb_58556                CC(C)C1(C)CCC1C       2.12494    1.316510    1.121350   0.0912   94.94 -0.2718  0.0747  0.3466  1330.6237  0.250778 -353.560713 -353.549913 -353.548969 -353.595370  42.167 -2469.154416 -2486.373891 -2501.786767 -2288.419274
58556    gdb_58557                CC(C)C1(C)CCC1O       2.16122    1.366540    1.144890   1.3916   88.20 -0.2526  0.0737  0.3264  1269.9689  0.227079 -389.487962 -389.477299 -389.476354 -389.522716  41.034 -2287.169276 -2302.696986 -2316.923243 -2119.609940
58557    gdb_58558                CC(C)C1(C)COC1C       2.04345    1.374940    1.208360   1.7034   87.96 -0.2377  0.0759  0.3136  1261.8808  0.227361 -389.480880 -389.470434 -389.469490 -389.515363  40.238 -2282.725257 -2298.389137 -2312.616021 -2114.995867
58558    gdb_58559                CC(C)C1(C)OCC1C       2.04009    1.406580    1.165420   1.6728   88.14 -0.2378  0.0760  0.3138  1273.8795  0.226717 -389.490146 -389.479377 -389.478433 -389.525500  40.660 -2288.539756 -2304.000950 -2318.227834 -2121.356925
58559    gdb_58560                CC(C)C1(C)OCC1O       2.07294    1.452770    1.199980   2.3254   81.39 -0.2414  0.0626  0.3040  1211.1628  0.202860 -425.416073 -425.405405 -425.404461 -425.451402  39.640 -2105.725049 -2119.471888 -2132.512780 -1951.641469
58560    gdb_58561                CC(C)C1(O)CCC1C       2.21524    1.339140    1.129980   1.2342   88.01 -0.2514  0.0662  0.3176  1283.0475  0.226920 -389.492143 -389.481523 -389.480579 -389.526711  41.098 -2289.792891 -2305.347584 -2319.574468 -2122.116839
58561    gdb_58562                CC(C)C1(O)CCC1O       2.08730    1.442350    1.177370   2.7926   81.44 -0.2534  0.0688  0.3222  1216.0945  0.203247 -425.418600 -425.408081 -425.407137 -425.453278  40.039 -2107.310764 -2121.151102 -2134.191994 -1952.818676
58562    gdb_58563                CC(C)C1(O)COC1C       2.11312    1.376700    1.225300   0.7073   81.20 -0.2463  0.0670  0.3134  1216.4225  0.203180 -425.412232 -425.401864 -425.400920 -425.446815  39.308 -2103.314787 -2117.249879 -2130.290771 -1948.763085
58563    gdb_58564                CC(O)C1(C)CCC1C       2.15722    1.356680    1.130030   1.3695   87.90 -0.2520  0.0681  0.3201  1276.8497  0.227037 -389.489227 -389.478528 -389.477584 -389.524043  41.103 -2287.963075 -2303.468195 -2317.695079 -2120.442645
58564    gdb_58565                CC(O)C1(C)CCC1O       2.23357    1.346040    1.166170   1.9989   81.16 -0.2464  0.0718  0.3182  1224.5279  0.203493 -425.413288 -425.402844 -425.401900 -425.447892  39.880 -2103.977436 -2117.864838 -2130.905730 -1949.438912
58565    gdb_58566                CC(O)C1(C)COC1C       2.14741    1.397030    1.163090   2.3983   81.30 -0.2386  0.0623  0.3008  1224.3690  0.203130 -425.414404 -425.403787 -425.402842 -425.450209  39.357 -2104.677736 -2118.456579 -2131.496843 -1950.892851
58566    gdb_58567                CC(O)C1(C)OCC1C       2.07800    1.445270    1.185530   0.9543   80.96 -0.2354  0.0695  0.3050  1217.3549  0.203091 -425.417845 -425.407217 -425.406272 -425.453164  39.556 -2106.836995 -2120.608935 -2133.649199 -1952.747140
58567    gdb_58568                CC(O)C1(C)OCC1O       2.13225    1.506880    1.213720   2.3452   73.78 -0.2436  0.0553  0.2989  1151.8224  0.180083 -461.346557 -461.336553 -461.335609 -461.380990  37.724 -1925.769900 -1938.155673 -1950.010573 -1784.239010
58568    gdb_58569                CC(O)C1(O)CCC1C       2.09466    1.443880    1.180510   2.0401   81.17 -0.2514  0.0608  0.3122  1214.7990  0.203861 -425.422975 -425.412780 -425.411836 -425.457267  39.441 -2110.056116 -2124.099767 -2137.140659 -1955.321809
58569    gdb_58570                CC(O)C1(O)CCC1O       2.14639    1.489780    1.218430   3.4384   73.73 -0.2479  0.0530  0.3010  1149.0356  0.180918 -461.352986 -461.343336 -461.342392 -461.386850  37.527 -1929.804156 -1942.412066 -1954.266966 -1787.916213
58570    gdb_58571                CC(O)C1(O)COC1C       2.23138    1.403950    1.166850   2.2926   74.11 -0.2473  0.0460  0.2933  1182.0560  0.179689 -461.344669 -461.334505 -461.333561 -461.379742  37.865 -1924.585163 -1936.870534 -1948.725434 -1783.455879
58571    gdb_58572               CC(C)C1(C)CCC=C1       2.26475    1.395340    1.194090   0.1207   93.30 -0.2346  0.0275  0.2621  1242.0761  0.228700 -352.378417 -352.368402 -352.367458 -352.412873  39.025 -2355.104655 -2371.039619 -2385.266503 -2187.614346
58572    gdb_58573               CC(C)C1(C)COC=N1       2.68414    1.269440    1.156210   1.3262   81.84 -0.2464  0.0245  0.2708  1208.1557  0.193729 -404.375146 -404.365555 -404.364611 -404.409359  36.293 -2068.114669 -2081.648783 -2094.096679 -1919.964187
58573    gdb_58574               CC(C)C1(C)OCC=C1       2.57072    1.290740    1.180900   1.3473   87.21 -0.2288  0.0181  0.2468  1226.5660  0.204051 -388.306000 -388.296054 -388.295110 -388.340546  37.836 -2173.329103 -2187.529632 -2200.570524 -2019.010208
58574    gdb_58575               CC(C)C1(O)CCC=C1       2.79216    1.237070    1.089330   1.5861   86.91 -0.2474  0.0148  0.2622  1260.4672  0.205017 -388.311085 -388.301262 -388.300317 -388.345252  37.979 -2176.519987 -2190.797699 -2203.837963 -2021.963265
58575    gdb_58576               CC(O)C1(C)CCC=C1       2.28610    1.457580    1.240360   1.3731   86.46 -0.2407  0.0172  0.2579  1177.1211  0.205281 -388.309710 -388.300051 -388.299106 -388.343536  37.717 -2175.657162 -2190.037785 -2203.078050 -2020.886459
58576    gdb_58577               CC(O)C1(C)COC=N1       2.55360    1.438510    1.241830   1.1546   74.67 -0.2530  0.0157  0.2687  1111.6752  0.170717 -440.306277 -440.297160 -440.296216 -440.339862  34.663 -1888.565519 -1900.619339 -1911.881244 -1753.135899
58577    gdb_58578               CC(O)C1(C)OCC=C1       2.65506    1.297600    1.189060   0.7568   79.89 -0.2265  0.0191  0.2456  1177.3772  0.180513 -424.233517 -424.223812 -424.222868 -424.267718  36.681 -1991.512136 -2004.086161 -2015.941061 -1850.091687
58578    gdb_58579               CC(O)C1(O)CCC=C1       2.37295    1.446150    1.254370   2.2641   79.35 -0.2477  0.0065  0.2542  1134.9103  0.181636 -424.239662 -424.230234 -424.229290 -424.273329  36.586 -1995.368178 -2008.116024 -2019.970924 -1853.612640
58579    gdb_58580                CC(C)C1(CCCC1)C       2.64849    1.160060    1.028880   0.0907   94.46 -0.2934  0.0701  0.3635  1374.6720  0.252767 -353.584762 -353.574339 -353.573395 -353.619628  40.526 -2484.245380 -2501.701425 -2517.114302 -2303.641387
58580    gdb_58581                CC(C)C1(C)CCCO1       2.31542    1.379950    1.192330   1.3026   87.77 -0.2410  0.0752  0.3162  1241.6183  0.228662 -389.513571 -389.503532 -389.502588 -389.547974  38.932 -2303.239154 -2319.158430 -2333.385314 -2135.459563
58581    gdb_58582                CC(C)C1(C)CCOC1       2.68311    1.172940    1.056390   1.5041   87.43 -0.2445  0.0728  0.3174  1317.9499  0.228808 -389.505806 -389.495645 -389.494701 -389.540725  38.803 -2298.366547 -2314.209266 -2328.436150 -2130.910750
58582    gdb_58583                CC(C)C1(C)COCO1       2.34280    1.447990    1.216860   1.2291   80.58 -0.2524  0.0774  0.3298  1181.2786  0.204794 -425.437509 -425.427639 -425.426694 -425.471942  37.236 -2119.176332 -2133.423923 -2146.464188 -1964.530504
58583    gdb_58584                CC(C)C1(OCCO1)C       2.41687    1.422680    1.234890   0.9129   80.94 -0.2460  0.0801  0.3261  1183.3155  0.204333 -425.444416 -425.434468 -425.433524 -425.478905  37.575 -2123.510536 -2137.709182 -2150.750074 -1968.899849
58584    gdb_58585                CC(C)C1(CCCC1)O       2.72548    1.189880    1.050210   1.5143   87.77 -0.2542  0.0601  0.3142  1321.7790  0.228603 -389.516943 -389.506704 -389.505760 -389.551728  39.588 -2305.355114 -2321.148888 -2335.375772 -2137.815231
58585    gdb_58586                CC(C)C1(O)CCOC1       2.64385    1.238440    1.115200   1.3761   80.42 -0.2463  0.0728  0.3191  1246.2799  0.205427 -425.435673 -425.425866 -425.424922 -425.470477  37.411 -2118.024225 -2132.311350 -2145.352242 -1963.611203
58586    gdb_58587                CC(O)C1(C)CCCC1       2.21098    1.263620    1.235990   1.3658   87.18 -0.2581  0.0659  0.3239  1256.9021  0.229092 -389.512134 -389.501885 -389.500941 -389.547211  39.416 -2302.337424 -2318.124923 -2332.351807 -2134.980773
58587    gdb_58588                CC(O)C1(C)CCCO1       2.50534    1.352660    1.190180   1.6256   80.77 -0.2471  0.0747  0.3218  1199.7224  0.205378 -425.445600 -425.435930 -425.434986 -425.479713  37.447 -2124.253507 -2138.626601 -2151.667493 -1969.406876
58588    gdb_58589                CC(O)C1(C)CCOC1       2.20526    1.516000    1.245090   2.1867   80.31 -0.2535  0.0728  0.3263  1162.6327  0.205922 -425.436069 -425.426482 -425.425538 -425.470058  37.082 -2118.272719 -2132.697896 -2145.738788 -1963.348277
58589    gdb_58590                CC(O)C1(C)COCO1       2.44790    1.435660    1.235220   2.0368   73.61 -0.2600  0.0769  0.3369  1136.0098  0.181489 -461.367898 -461.358408 -461.357464 -461.401982  35.801 -1939.161570 -1951.869882 -1963.724782 -1797.411679
58590    gdb_58591                CC(O)C1(C)OCCO1       2.44240    1.442180    1.269340   2.5154   73.72 -0.2456  0.0766  0.3222  1125.8959  0.181030 -461.372749 -461.363168 -461.362224 -461.406901  36.124 -1942.205616 -1954.856825 -1966.711725 -1800.498396
58591    gdb_58592                CC(O)C1(O)CCCC1       2.77079    1.201210    1.069980   2.1677   80.63 -0.2530  0.0595  0.3125  1265.9449  0.205784 -425.447718 -425.438092 -425.437148 -425.481987  37.641 -2125.582571 -2139.983275 -2153.024167 -1970.833832
58592    gdb_58593                CC(O)C1(O)CCOC1       2.67877    1.273770    1.148640   1.4954   73.65 -0.2424  0.0691  0.3115  1184.4004  0.181753 -461.364561 -461.354983 -461.354039 -461.398741  36.344 -1937.067572 -1949.720664 -1961.575564 -1795.377923
58593    gdb_58594               CC(C)C1(CC1)CC#C       2.64141    1.049510    0.972630   0.6855   90.97 -0.2556  0.0555  0.3111  1387.2194  0.203145 -351.117649 -351.107174 -351.106230 -351.152793  39.828 -2191.813008 -2205.682212 -2218.723104 -2038.125387
58594    gdb_58595               CC(C)C1(CC#C)CO1       2.34321    1.286010    0.972580   1.2522   83.08 -0.2565  0.0461  0.3026  1293.3946  0.179121 -387.041942 -387.031726 -387.030782 -387.077224  38.134 -2007.972952 -2020.226947 -2032.081847 -1867.486864
58595    gdb_58596               CC(C)C1(CC1)CC#N       2.07665    1.236310    1.044620   3.8433   85.51 -0.2876  0.0326  0.3203  1307.7633  0.193018 -367.224589 -367.214545 -367.213601 -367.259743  37.626 -2110.314650 -2123.565130 -2136.013026 -1963.010677
58596    gdb_58597               CC(C)C1(CC#N)CN1       2.11859    1.231510    1.047340   3.5930   81.83 -0.2589  0.0328  0.2917  1287.3596  0.181759 -383.267285 -383.257372 -383.256428 -383.302459  36.712 -1988.502602 -2000.946106 -2012.801006 -1847.588554
58597    gdb_58598               CC(C)C1(CC#N)CO1       2.17483    1.228190    1.044970   2.3499   78.36 -0.2818  0.0258  0.3076  1270.6734  0.169084 -403.150790 -403.140987 -403.140043 -403.186093  35.905 -1927.671880 -1939.295857 -1950.557761 -1793.576344
58598    gdb_58599               CC(O)C1(CC#C)CC1       2.15860    1.280880    1.029770   1.2548   83.89 -0.2563  0.0514  0.3077  1277.6399  0.179606 -387.044043 -387.033828 -387.032884 -387.079131  38.580 -2009.291348 -2021.545971 -2033.400871 -1868.683524
58599    gdb_58600               CC(O)C1(CC#C)CN1       2.14116    1.263660    1.059910   2.1534   80.16 -0.2447  0.0537  0.2984  1259.2080  0.168406 -403.084326 -403.074291 -403.073347 -403.119213  37.673 -1885.965122 -1897.443516 -1908.705420 -1751.608542
58600    gdb_58601               CC(O)C1(CC#C)CO1       2.27182    1.294190    1.024000   1.3046   76.01 -0.2636  0.0413  0.3049  1234.4653  0.156237 -422.972418 -422.962736 -422.961792 -423.007098  36.358 -1828.012783 -1838.824136 -1849.493044 -1700.263873
58601    gdb_58602               CC(O)C1(CC#N)CC1       2.16808    1.287580    1.033800   3.3914   78.90 -0.2711  0.0322  0.3033  1249.7913  0.169360 -403.153027 -403.143174 -403.142230 -403.187957  36.473 -1929.075618 -1940.668219 -1951.930123 -1794.746021
58602    gdb_58603               CC(O)C1(CC#N)CN1       2.16026    1.272230    1.060290   5.3970   75.14 -0.2619  0.0346  0.2965  1231.9401  0.158191 -419.193192 -419.183505 -419.182561 -419.228142  35.529 -1805.675345 -1816.482933 -1827.151841 -1677.735673
58603    gdb_58604               CC(O)C1(CC#N)CO1       2.28159    1.291600    1.025430   2.7754   71.24 -0.2789  0.0206  0.2995  1210.7849  0.145732 -439.079349 -439.069957 -439.069013 -439.114063  34.421 -1746.508777 -1756.612927 -1766.688839 -1625.158576
58604    gdb_58605               CN(C)C1(CC1)CC#N       2.09616    1.319730    1.107600   4.2649   82.72 -0.2142  0.0369  0.2511  1243.6843  0.180955 -383.254259 -383.244194 -383.243250 -383.289605  36.844 -1980.328670 -1992.676792 -2004.531692 -1839.522553
58605    gdb_58606             CC(C)C1(CC1)C(=O)C       2.18442    1.368510    1.064240   2.7865   85.69 -0.2394 -0.0082  0.2312  1276.0616  0.203408 -388.308191 -388.297859 -388.296915 -388.343209  39.110 -2174.703976 -2188.662286 -2201.703178 -2020.681264
58606    gdb_58607             CC(C)C1(CC1)C(=O)N       1.85753    1.487560    1.289300   3.2814   81.90 -0.2390  0.0284  0.2674  1188.7961  0.192718 -404.379394 -404.369000 -404.368056 -404.415102  38.877 -2070.780328 -2083.810552 -2096.258448 -1923.567971
58607    gdb_58608             CC(C)C1(CN1)C(C)=O       2.29046    1.365430    1.077770   2.4380   82.08 -0.2346 -0.0117  0.2230  1253.3817  0.191803 -404.351025 -404.340660 -404.339716 -404.386298  38.389 -2052.978525 -2066.026947 -2078.474843 -1905.493202
58608    gdb_58609             CC(C)C1(CN1)C(N)=O       2.29187    1.394740    1.107060   2.7444   78.39 -0.2353  0.0303  0.2656  1209.8292  0.182027 -420.426970 -420.417031 -420.416086 -420.461602  37.555 -1952.030524 -1964.457085 -1976.311358 -1810.520342
58609    gdb_58610             CC(C)C1(CO1)C(C)=O       2.31705    1.374020    1.098350   1.5917   78.46 -0.2443 -0.0220  0.2223  1228.1040  0.178890 -424.234467 -424.224121 -424.223176 -424.269846  37.723 -1992.108269 -2004.280061 -2016.134334 -1851.427026
58610    gdb_58611             CC(C)C1(CO1)C(N)=O       2.32768    1.403990    1.121950   2.0512   74.70 -0.2447  0.0193  0.2639  1186.9766  0.169119 -440.309617 -440.299694 -440.298750 -440.344324  36.977 -1890.661399 -1902.209447 -1913.471351 -1755.935844
58611    gdb_58612     CC([NH3+])C1(CC1)C([O-])=O       2.04118    1.563470    1.209710   6.0381   74.93 -0.2499  0.0286  0.2784  1138.4502  0.171157 -440.317664 -440.308515 -440.307571 -440.351278  35.086 -1895.710964 -1907.744704 -1919.006608 -1760.299542
58612    gdb_58613     CC([NH3+])C1(CN1)C([O-])=O       1.27314    1.040480    0.715050   1.4233   75.98 -0.2225  0.0295  0.2519  1705.7874  0.150749 -456.349645 -456.335410 -456.334466 -456.394931  42.892 -1767.175158 -1775.128207 -1785.797115 -1645.465395
58613    gdb_58614     CC([NH3+])C1(CO1)C([O-])=O       2.38510    1.531880    1.075940  13.6173   70.22 -0.1850 -0.0167  0.1684  1130.0996  0.146336 -476.169378 -476.160297 -476.159353 -476.203216  33.859 -1666.326932 -1676.625609 -1686.701521 -1544.171010
58614    gdb_58615             CC(O)C1(CC1)C(C)=O       2.22832    1.382490    1.071850   2.1676   78.81 -0.2422 -0.0115  0.2307  1224.7006  0.179645 -424.236122 -424.225922 -424.224978 -424.271040  38.036 -1993.146797 -2005.410205 -2017.265105 -1852.176272
58615    gdb_58616             CC(O)C1(CC1)C(N)=O       2.30472    1.422370    1.062480   2.7253   75.25 -0.2455  0.0265  0.2719  1191.5103  0.169534 -440.307786 -440.297887 -440.296943 -440.342381  37.484 -1889.512430 -1901.075539 -1912.337443 -1754.716594
58616    gdb_58617             CC(O)C1(CN1)C(C)=O       2.11497    1.504440    1.164550   3.0792   75.21 -0.2473 -0.0293  0.2181  1168.7469  0.168804 -440.281551 -440.271703 -440.270759 -440.316138  36.640 -1873.049732 -1884.644843 -1895.906747 -1738.248876
58617    gdb_58618             CC(O)C1(CN1)C(N)=O       2.34580    1.469270    1.097800   2.0896   71.54 -0.2369  0.0277  0.2646  1152.0196  0.158719 -456.356944 -456.347258 -456.346314 -456.391203  36.276 -1771.755346 -1782.562934 -1793.231842 -1643.126041
58618    gdb_58619             CC(O)C1(CO1)C(C)=O       2.35661    1.424950    1.090010   2.0020   71.33 -0.2507 -0.0292  0.2215  1174.7291  0.155629 -460.163047 -460.153088 -460.152144 -460.197971  36.257 -1810.958344 -1821.595249 -1832.264157 -1683.106522
58619    gdb_58620             CC(O)C1(CO1)C(N)=O       2.36932    1.456390    1.113830   3.0036   67.61 -0.2516  0.0120  0.2636  1133.6040  0.145787 -476.237980 -476.228421 -476.227476 -476.272231  35.571 -1709.375304 -1719.374032 -1729.449317 -1587.478543
58620    gdb_58621      C[NH+](C)C1(CC1)C([O-])=O       2.26761    1.439830    1.164350   5.1553   75.02 -0.2347  0.0222  0.2569  1161.7101  0.169777 -440.297489 -440.287982 -440.287038 -440.332757  35.273 -1883.050970 -1894.860062 -1906.121966 -1748.677448
58621    gdb_58622              CC(C)C1(CC1)C(C)C       2.16531    1.166870    1.090640   0.2326   94.92 -0.2597  0.0784  0.3381  1392.7985  0.250490 -353.554388 -353.543396 -353.542452 -353.589461  42.850 -2465.185422 -2482.284414 -2497.697291 -2284.711323
58622    gdb_58623              CC(C)C1(CC1)C(C)O       2.21902    1.194750    1.075550   1.4379   87.93 -0.2623  0.0668  0.3291  1343.0426  0.226651 -389.483051 -389.472142 -389.471198 -389.518514  41.795 -2284.087579 -2299.460922 -2313.687806 -2116.973148
58623    gdb_58624              CC(C)C1(CO1)C(C)C       2.24966    1.186770    1.110030   1.6289   87.75 -0.2562  0.0778  0.3340  1344.4681  0.226362 -389.484948 -389.474032 -389.473088 -389.520441  41.262 -2285.277964 -2300.646914 -2314.873798 -2118.182357
58624    gdb_58625              CC(C)C1(CO1)C(C)O       2.30113    1.222910    1.108980   1.7629   80.69 -0.2592  0.0816  0.3407  1291.9172  0.203050 -425.413570 -425.402968 -425.402024 -425.448924  39.847 -2104.154394 -2117.942649 -2130.983541 -1950.086501
58625    gdb_58626              CC(O)C1(CC1)C(C)O       2.24318    1.290400    1.035020   0.6317   81.02 -0.2619  0.0672  0.3291  1285.9052  0.203293 -425.411868 -425.401283 -425.400339 -425.446835  40.528 -2103.086373 -2116.885296 -2129.926188 -1948.775635
58626    gdb_58627              CC(O)C1(CN1)C(C)O       2.29638    1.232950    1.105600   2.9189   77.44 -0.2472  0.0636  0.3108  1263.9288  0.192726 -441.455857 -441.445587 -441.444643 -441.490698  39.109 -1982.085695 -1995.193103 -2007.640999 -1834.073265
58627    gdb_58628              CC(O)C1(CO1)C(C)O       2.39513    1.366550    1.050760   1.4667   73.69 -0.2596  0.0694  0.3290  1224.9897  0.180097 -461.341048 -461.331026 -461.330082 -461.375664  38.115 -1922.312953 -1934.687431 -1946.542331 -1780.896897
58628    gdb_58629              CC(C)C1(CC1)C2CC2       2.09540    1.351440    1.123300   0.1217   91.76 -0.2507  0.0868  0.3375  1295.2814  0.228312 -352.336389 -352.326362 -352.325418 -352.370915  39.149 -2328.731707 -2344.659141 -2358.886025 -2161.285323
58629    gdb_58630              CC(C)C1(CC1)C1OC1       2.07888    1.415270    1.143600   1.6828   85.00 -0.2591  0.0823  0.3413  1241.9602  0.204214 -388.259245 -388.249329 -388.248385 -388.294351  37.464 -2143.989920 -2158.209274 -2171.250166 -1990.022429
58630    gdb_58631              CC(C)C1(CC1)N2CC2       2.52479    1.354770    1.050890   0.8522   88.76 -0.2193  0.0852  0.3045  1273.7723  0.216305 -368.366851 -368.357058 -368.356114 -368.401191  38.275 -2199.242715 -2214.427805 -2228.061693 -2038.056988
58631    gdb_58632              CC(C)C1(CN1)C1CN1       2.58573    1.207340    1.064640   2.7062   84.77 -0.2319  0.0686  0.3005  1289.0857  0.206180 -384.420032 -384.410321 -384.409377 -384.454568  37.092 -2084.010100 -2098.357466 -2111.398358 -1929.324739
58632    gdb_58633              CC(C)C1(CN1)C1CO1       2.45851    1.271640    1.075140   2.3044   81.52 -0.2399  0.0715  0.3115  1259.4173  0.193253 -404.300197 -404.290541 -404.289597 -404.334822  36.396 -2021.083497 -2034.576823 -2047.024719 -1873.191549
58633    gdb_58634              CC(C)C1(CO1)C1CC1       2.56849    1.302930    1.007450   1.7133   84.59 -0.2551  0.0814  0.3365  1292.6848  0.204220 -388.261780 -388.251930 -388.250986 -388.296592  37.520 -2145.580655 -2159.841425 -2172.882317 -1991.428677
58634    gdb_58635              CC(C)C1(CO1)C1CN1       2.61877    1.240010    1.065750   2.0953   81.15 -0.2427  0.0817  0.3243  1264.9894  0.193178 -404.304679 -404.294939 -404.293995 -404.339475  36.489 -2023.895993 -2037.336608 -2049.784504 -1876.111348
58635    gdb_58636              CC(C)C1(CO1)C1CO1       2.48903    1.322870    1.064630   2.4275   77.89 -0.2559  0.0829  0.3388  1235.8485  0.180202 -424.184677 -424.174971 -424.174027 -424.220083  35.773 -1960.864596 -1973.437994 -1985.292894 -1820.200296
58636    gdb_58637              CC(O)C1(CC1)C1CC1       2.50326    1.320630    1.025720   1.3279   84.75 -0.2533  0.0744  0.3277  1275.5082  0.204532 -388.261002 -388.251131 -388.250186 -388.295860  38.073 -2145.092453 -2159.340045 -2172.380310 -1990.969340
58637    gdb_58638              CC(O)C1(CC1)C1CN1       2.54623    1.329700    1.041570   2.5480   81.53 -0.2339  0.0680  0.3019  1242.6249  0.193278 -404.300235 -404.290510 -404.289565 -404.334974  37.064 -2021.107343 -2034.557370 -2047.004639 -1873.286930
58638    gdb_58639              CC(O)C1(CC1)C1CO1       2.60168    1.329930    1.033710   1.3497   77.60 -0.2625  0.0716  0.3340  1224.7055  0.180686 -424.186860 -424.177240 -424.176296 -424.221487  36.241 -1962.234448 -1974.861812 -1986.716712 -1821.081319
58639    gdb_58640              CC(O)C1(CC1)N1CC1       2.55540    1.308090    1.081810   0.9947   82.02 -0.2216  0.0717  0.2933  1231.9299  0.192563 -404.297205 -404.287539 -404.286595 -404.331423  37.201 -2019.205990 -2032.693041 -2045.140937 -1871.058646
58640    gdb_58641              CC(O)C1(CN1)C1CC1       2.59877    1.359830    1.034740   2.5510   81.50 -0.2336  0.0654  0.2990  1233.3547  0.193682 -404.308951 -404.299315 -404.298371 -404.343196  36.915 -2026.576711 -2040.082587 -2052.530483 -1878.446309
58641    gdb_58642              CC(O)C1(CN1)C1CN1       2.63902    1.233420    1.059910   3.4196   77.86 -0.2347  0.0622  0.2969  1241.2623  0.182594 -420.346286 -420.336800 -420.335856 -420.380609  35.935 -1901.400588 -1914.111410 -1925.966311 -1759.696506
58642    gdb_58643              CC(O)C1(CN1)C1CO1       2.25975    1.501050    1.113570   1.6434   74.58 -0.2487  0.0708  0.3195  1164.9563  0.170278 -440.228568 -440.219431 -440.218487 -440.262813  34.600 -1839.802422 -1851.843692 -1863.105596 -1704.786958
58643    gdb_58644              CC(O)C1(CO1)C1CC1       2.15291    1.377440    1.140120   3.1882   77.44 -0.2516  0.0687  0.3202  1210.6505  0.180402 -424.186553 -424.176799 -424.175855 -424.221565  36.482 -1962.041803 -1974.585080 -1986.439980 -1821.130264
58644    gdb_58645              CC(O)C1(CO1)C1CN1       2.66820    1.394360    1.059740   1.2127   73.88 -0.2491  0.0693  0.3184  1176.7865  0.170206 -440.233725 -440.224557 -440.223613 -440.267535  34.817 -1843.038486 -1855.060304 -1866.322208 -1707.750056
58645    gdb_58646              CC(O)C1(CO1)C1CO1       2.62916    1.428850    1.064870   2.1313   70.72 -0.2624  0.0756  0.3380  1155.8090  0.157111 -460.113774 -460.104611 -460.103667 -460.147857  34.160 -1780.039093 -1791.175495 -1801.844403 -1651.659536
58646    gdb_58647               CC(C)C1(CC1C)C#C       1.79605    1.454270    1.126270   0.8528   92.48 -0.2363  0.0561  0.2924  1286.9944  0.202567 -351.123233 -351.112466 -351.111522 -351.158251  40.710 -2195.317019 -2209.002990 -2222.043882 -2041.550331
58647    gdb_58648               CC(C)C1(CC1C)C#N       1.81686    1.454770    1.135290   4.2395   86.89 -0.2764  0.0384  0.3148  1261.0094  0.192515 -367.232507 -367.222129 -367.221184 -367.267357  38.456 -2115.283266 -2128.324158 -2140.771426 -1967.788530
58648    gdb_58649               CC(C)C1(CC1O)C#C       1.79990    1.511530    1.149530   1.7361   85.18 -0.2400  0.0493  0.2893  1225.0099  0.178887 -387.046300 -387.035806 -387.034862 -387.081114  39.486 -2010.707636 -2022.787184 -2034.642084 -1869.927874
58649    gdb_58650               CC(C)C1(CC1O)C#N       1.81833    1.515930    1.159290   4.5346   79.75 -0.2780  0.0318  0.3098  1198.5540  0.168781 -403.154814 -403.144702 -403.143758 -403.189443  37.258 -1930.196976 -1941.627053 -1952.888957 -1795.678499
58650    gdb_58651               CC(C)C1(CN1C)C#C       1.83169    1.496830    1.159390   1.4686   89.34 -0.2286  0.0440  0.2726  1245.2513  0.190694 -367.151967 -367.141412 -367.140468 -367.186733  39.708 -2064.743691 -2077.673514 -2090.121410 -1917.196245
58651    gdb_58652               CC(C)C1(CN1C)C#N       1.85596    1.495290    1.168920   4.7884   83.76 -0.2506  0.0252  0.2758  1219.7612  0.180437 -383.260043 -383.249799 -383.248855 -383.294750  37.621 -1983.958182 -1996.193980 -2008.048880 -1842.751087
58652    gdb_58653               CC(C)C1(NC1C)C#C       1.82030    1.463630    1.123940   1.0427   89.22 -0.2358  0.0383  0.2741  1269.0560  0.191235 -367.167856 -367.157201 -367.156257 -367.202936  39.845 -2074.714181 -2087.581253 -2100.029150 -1927.363773
58653    gdb_58654               CC(C)C1(NC1C)C#N       1.84182    1.463860    1.133550   3.1175   83.77 -0.2659  0.0186  0.2845  1243.0615  0.180964 -383.275264 -383.264935 -383.263991 -383.310288  37.719 -1993.509497 -2005.691956 -2017.546857 -1852.501322
58654    gdb_58655               CC(C)C1(OC1C)C#C       1.85143    1.462880    1.125720   1.7531   85.23 -0.2571  0.0276  0.2847  1252.6633  0.178166 -387.049481 -387.038842 -387.037898 -387.084759  39.211 -2012.703742 -2024.692301 -2036.547202 -1872.215145
58655    gdb_58656               CC(C)C1(OC1C)C#N       1.87581    1.461720    1.134920   4.1842   79.86 -0.2915  0.0076  0.2991  1227.0558  0.167929 -403.155588 -403.145294 -403.144350 -403.190758  37.119 -1930.682668 -1941.998538 -1953.260442 -1796.503674
58656    gdb_58657               CC(N)C1(CN1C)C#N       1.88815    1.525410    1.184490   4.6129   80.48 -0.2481  0.0235  0.2716  1186.0644  0.169612 -399.304580 -399.294431 -399.293487 -399.339247  37.127 -1863.301379 -1874.707610 -1885.969514 -1728.446558
58657    gdb_58658               CC(N)C1(NC1C)C#N       1.86879    1.482030    1.146350   2.6401   80.39 -0.2473  0.0154  0.2627  1212.9146  0.170168 -399.318682 -399.308446 -399.307502 -399.353765  37.218 -1872.150511 -1883.502149 -1894.764053 -1737.556733
58658    gdb_58659               CC(N)C1(OC1C)C#N       1.90668    1.471290    1.147330   3.8219   76.46 -0.2540  0.0059  0.2599  1198.7253  0.157119 -419.198586 -419.188386 -419.187441 -419.233744  36.650 -1809.060129 -1819.545804 -1830.214085 -1681.250978
58659    gdb_58660               CC(O)C1(CC1C)C#C       1.85241    1.473010    1.145490   1.2217   85.56 -0.2452  0.0434  0.2886  1233.8834  0.179116 -387.050476 -387.039959 -387.039015 -387.085533  39.358 -2013.328114 -2025.393229 -2037.248129 -1872.700837
58660    gdb_58661               CC(O)C1(CC1C)C#N       1.86834    1.485360    1.147420   3.3639   80.01 -0.2768  0.0264  0.3032  1209.2310  0.169013 -403.158590 -403.148445 -403.147500 -403.193470  37.172 -1932.566450 -1943.975819 -1955.237095 -1798.205478
58661    gdb_58662               CC(O)C1(CC1N)C#N       1.87181    1.513650    1.150530   3.3943   76.77 -0.2428  0.0240  0.2668  1177.7662  0.158163 -419.202331 -419.192326 -419.191382 -419.237140  36.756 -1811.410150 -1822.018190 -1832.687098 -1683.381999
58662    gdb_58663               CC(O)C1(CC1O)C#C       1.87466    1.581050    1.157040   1.8929   77.96 -0.2435  0.0354  0.2789  1163.2187  0.156266 -422.976166 -422.966332 -422.965388 -423.010362  37.435 -1830.364687 -1841.080658 -1851.749566 -1702.312063
58663    gdb_58664               CC(O)C1(CC1O)C#N       1.89151    1.596400    1.156470   2.0596   72.67 -0.2761  0.0175  0.2935  1139.1098  0.146072 -439.083698 -439.074240 -439.073296 -439.117712  35.247 -1749.237813 -1759.300548 -1769.376460 -1627.448357
58664    gdb_58665               CC(O)C1(CN1C)C#C       1.89147    1.522210    1.181350   1.3018   82.41 -0.2349  0.0349  0.2698  1190.4355  0.167289 -403.079396 -403.069112 -403.068168 -403.114105  38.325 -1882.871502 -1894.193647 -1905.455551 -1748.403226
58665    gdb_58666               CC(O)C1(CN1C)C#N       1.91111    1.531190    1.183760   3.9050   76.88 -0.2549  0.0171  0.2720  1166.5857  0.156947 -419.186278 -419.176291 -419.175346 -419.220929  36.311 -1801.336748 -1811.956083 -1822.624363 -1673.209450
58666    gdb_58667               CC(O)C1(NC1C)C#C       1.87878    1.468080    1.138250   1.8792   82.34 -0.2411  0.0280  0.2691  1220.6275  0.167721 -403.093872 -403.083442 -403.082497 -403.128964  38.566 -1891.955323 -1903.185851 -1914.447128 -1757.727383
58667    gdb_58668               CC(O)C1(NC1C)C#N       1.89656    1.473650    1.144440   2.2355   76.89 -0.2681  0.0097  0.2778  1196.0403  0.157399 -419.200230 -419.190138 -419.189194 -419.235298  36.464 -1810.091754 -1820.645200 -1831.314108 -1682.226127
58668    gdb_58669               CC(O)C1(OC1C)C#C       1.91672    1.462700    1.137380   0.9838   78.40 -0.2597  0.0185  0.2781  1205.5222  0.154744 -422.974918 -422.964579 -422.963635 -423.009989  37.870 -1829.581556 -1839.980635 -1850.649543 -1702.078002
58669    gdb_58670               CC(O)C1(OC1C)C#N       1.94002    1.464390    1.144720   2.9509   73.03 -0.2833  0.0003  0.2835  1181.0118  0.144426 -439.079930 -439.069920 -439.068976 -439.114844  35.847 -1746.873359 -1756.589709 -1766.665621 -1625.648661
58670    gdb_58671               CC1CC1(C#N)N(C)C       2.13819    1.363850    1.168340   3.4844   83.94 -0.2341  0.0323  0.2665  1224.4319  0.180619 -383.265624 -383.255349 -383.254404 -383.300372  37.577 -1987.460310 -1999.676655 -2011.530928 -1846.278943
58671    gdb_58672               CN(C)C1(CC1N)C#N       1.87618    1.577500    1.208720   4.2242   80.60 -0.2306  0.0302  0.2608  1163.6710  0.170210 -399.306837 -399.296888 -399.295944 -399.341075  36.899 -1864.717667 -1876.249400 -1887.511304 -1729.593644
58672    gdb_58673               CN(C)C1(CC1O)C#N       1.87233    1.598400    1.215600   3.3550   76.87 -0.2486  0.0214  0.2701  1138.7025  0.157730 -419.187524 -419.177910 -419.176966 -419.221527  35.714 -1802.118624 -1812.972020 -1823.640928 -1673.584701
58673    gdb_58674               CC(C)C1(CC1C)C=O       1.98451    1.361470    1.138460   3.0294   86.99 -0.2435 -0.0146  0.2289  1269.6004  0.203258 -388.304723 -388.294240 -388.293296 -388.339517  39.154 -2172.527774 -2186.391331 -2199.432223 -2018.364501
58674    gdb_58675               CC(C)C1(CC1O)C=O       1.76678    1.518010    1.110100   2.5521   79.42 -0.2465 -0.0227  0.2238  1235.0346  0.179208 -424.226656 -424.216259 -424.215315 -424.261656  38.126 -1987.206796 -1999.346585 -2011.201486 -1846.287728
58675    gdb_58676               CC(C)C1(CN1C)C=O       2.02192    1.398320    1.162300   3.0015   83.51 -0.2368 -0.0228  0.2140  1232.1422  0.191219 -404.334471 -404.324082 -404.323138 -404.369214  38.372 -2042.590741 -2055.624103 -2068.071999 -1894.772838
58676    gdb_58677               CC(C)C1(NC1C)C=O       1.74059    1.527950    1.081090   2.3259   83.48 -0.2540 -0.0323  0.2217  1275.4368  0.191815 -404.349101 -404.338630 -404.337686 -404.384210  38.326 -2051.771197 -2064.753104 -2077.201000 -1904.182963
58677    gdb_58678               CC(C)C1(OC1C)C=O       2.02229    1.378170    1.141570   2.5511   79.75 -0.2518 -0.0350  0.2168  1234.0360  0.178798 -424.229847 -424.219465 -424.218521 -424.264821  37.812 -1989.209178 -2001.358379 -2013.213279 -1848.273794
58678    gdb_58679               CC(O)C1(CC1C)C=O       2.05268    1.373870    1.181920   3.2436   80.15 -0.2537 -0.0270  0.2267  1210.8570  0.180167 -424.234576 -424.224541 -424.223596 -424.269151  37.394 -1992.176668 -2004.543615 -2016.397888 -1850.990908
58679    gdb_58680               CC(O)C1(CC1O)C=O       2.06987    1.470770    1.232520   1.9055   72.75 -0.2587 -0.0328  0.2259  1127.9832  0.157027 -460.158846 -460.149338 -460.148393 -460.192826  35.673 -1808.322178 -1819.242090 -1829.910370 -1679.877989
58680    gdb_58681               CC(O)C1(CN1C)C=O       2.09500    1.413760    1.210270   2.9330   76.52 -0.2441 -0.0353  0.2088  1171.7100  0.168174 -440.263588 -440.253645 -440.252701 -440.298140  36.613 -1861.777787 -1873.313285 -1884.575189 -1726.954969
58681    gdb_58682               CC(O)C1(NC1C)C=O       2.08844    1.374240    1.171050   2.8853   77.49 -0.2546 -0.0403  0.2144  1196.6993  0.168772 -440.277134 -440.267260 -440.266316 -440.311619  36.521 -1870.278024 -1881.856820 -1893.118724 -1735.413163
58682    gdb_58683               CC(O)C1(OC1C)C=O       2.11227    1.378200    1.168030   2.0989   73.02 -0.2565 -0.0479  0.2086  1182.1511  0.155688 -460.158038 -460.148133 -460.147189 -460.192670  36.059 -1807.815151 -1818.485941 -1829.154850 -1679.780097
58683    gdb_58684               CN(C)C1(CC1O)C=O       2.04526    1.500450    1.223500   1.6354   76.92 -0.2202 -0.0228  0.1974  1143.0932  0.168366 -440.261024 -440.251258 -440.250313 -440.295070  36.429 -1860.168854 -1871.815421 -1883.076698 -1725.028516
58684    gdb_58685               CC(C)C1(CC1)NC=O       2.11874    1.292010    1.126190   3.3299   82.45 -0.2457  0.0301  0.2758  1258.6064  0.192803 -404.367393 -404.357271 -404.356327 -404.402464  37.818 -2063.249592 -2076.450499 -2088.898395 -1915.637512
58685    gdb_58686               CC(C)C1(CC1)OC=O       2.15966    1.204190    1.005550   3.9506   79.87 -0.2711  0.0032  0.2743  1319.7772  0.179483 -424.237930 -424.227783 -424.226839 -424.273112  37.047 -1994.281333 -2006.577999 -2018.432899 -1853.476471
58686    gdb_58687               CC(C)C1(CC1)CC=O       2.54266    1.034920    0.968180   2.6314   85.84 -0.2506 -0.0253  0.2253  1390.3434  0.203088 -388.292990 -388.282488 -388.281544 -388.329092  38.578 -2165.165211 -2179.016845 -2192.057737 -2011.822719
58687    gdb_58688               CC(C)C1(CC=O)CO1       3.10308    0.975570    0.862580   2.7954   78.84 -0.2470 -0.0245  0.2225  1420.5903  0.179078 -424.219215 -424.209000 -424.208056 -424.255025  36.956 -1982.537502 -1994.791498 -2006.646398 -1842.126716
58688    gdb_58689               CC(O)C1(CC1)NC=O       2.19693    1.313630    1.113310   4.6367   75.65 -0.2458  0.0266  0.2723  1211.1337  0.169082 -440.294826 -440.284892 -440.283948 -440.329805  36.702 -1881.379914 -1892.921059 -1904.182963 -1746.825041
58689    gdb_58690               CC(O)C1(CC1)OC=N       2.41883    1.193120    0.966540   2.2936   77.30 -0.2549  0.0208  0.2757  1299.4115  0.168455 -440.265355 -440.255423 -440.254479 -440.300310  36.653 -1862.886596 -1874.428996 -1885.690900 -1728.316663
58690    gdb_58691               CC(O)C1(CC1)OC=O       2.45250    1.177250    0.957650   3.5179   72.45 -0.2725  0.0023  0.2748  1282.1204  0.156191 -460.168209 -460.158453 -460.157509 -460.202899  35.686 -1814.197545 -1824.961834 -1835.630742 -1686.198887
58691    gdb_58692               CC(O)C1(CC=O)CC1       2.15797    1.274230    0.971670   2.6138   78.74 -0.2484 -0.0244  0.2240  1293.1317  0.179612 -424.221651 -424.211461 -424.210517 -424.257364  37.356 -1984.066114 -1996.335797 -2008.190697 -1843.594459
58692    gdb_58693               CC(O)C1(CC=O)CN1       2.17002    1.194150    0.976320   4.2509   75.27 -0.2392 -0.0198  0.2194  1304.3261  0.168277 -440.261970 -440.251862 -440.250918 -440.297973  36.507 -1860.762478 -1872.194437 -1883.456341 -1726.850175
58693    gdb_58694               CC(O)C1(CC=O)CO1       3.12805    1.010650    0.853790   1.4992   71.85 -0.2528 -0.0305  0.2223  1362.7539  0.155910 -460.148619 -460.138884 -460.137940 -460.183795  35.358 -1801.904644 -1812.682111 -1823.351019 -1674.210955
58694    gdb_58695               CC(C)C1(CCC1)C#C       2.02908    1.389910    1.195620   0.5846   91.06 -0.2529  0.0542  0.3071  1243.8844  0.203790 -351.122046 -351.111879 -351.110935 -351.156475  39.001 -2194.572165 -2208.634642 -2221.675534 -2040.435875
58695    gdb_58696               CC(C)C1(CCC1)C#N       1.92257    1.463340    1.208040   4.0201   85.69 -0.2994  0.0339  0.3332  1214.6267  0.193565 -367.230705 -367.220827 -367.219882 -367.265240  36.921 -2114.152495 -2127.507141 -2139.954410 -1966.460094
58696    gdb_58697               CC(C)C1(CCN1)C#N       1.95397    1.491830    1.228110   4.7367   82.15 -0.2439  0.0228  0.2666  1183.4769  0.182118 -383.269244 -383.259490 -383.258546 -383.303526  36.309 -1989.731893 -2002.275170 -2014.130070 -1848.258106
58697    gdb_58698               CC(C)C1(CCO1)C#C       1.91195    1.719920    1.134730   1.6276   84.12 -0.2516  0.0275  0.2791  1185.6612  0.179842 -387.042811 -387.032820 -387.031876 -387.077677  37.306 -2008.518257 -2020.913442 -2032.768342 -1867.771126
58698    gdb_58699               CC(C)C1(CCO1)C#N       1.91877    1.731630    1.141560   4.1328   78.75 -0.2748  0.0087  0.2834  1161.0491  0.169574 -403.150017 -403.140356 -403.139411 -403.184687  35.273 -1927.186816 -1938.899899 -1950.161175 -1792.694067
58699    gdb_58700               CC(C)C1(COC1)C#C       1.93502    1.461480    1.191650   1.5426   83.65 -0.2511  0.0411  0.2922  1201.5843  0.180141 -387.039630 -387.029688 -387.028744 -387.074180  37.102 -2006.522151 -2018.948084 -2030.802984 -1865.576727
58700    gdb_58701               CC(C)C1(COC1)C#N       1.97725    1.452150    1.202340   3.1129   78.41 -0.2683  0.0215  0.2897  1176.5290  0.169892 -403.147198 -403.137590 -403.136646 -403.181651  35.005 -1925.417868 -1937.164209 -1948.426113 -1790.788949
58701    gdb_58702               CC(N)C1(CCN1)C#N       1.88707    1.749970    1.130360   5.0385   78.86 -0.2379  0.0216  0.2596  1157.1196  0.171438 -399.312461 -399.302891 -399.301947 -399.346464  35.848 -1868.246778 -1880.016336 -1891.278241 -1732.975290
58702    gdb_58703               CC(O)C1(CCC1)C#C       1.94003    1.495190    1.212400   1.2629   84.28 -0.2545  0.0427  0.2971  1187.0763  0.180390 -387.049763 -387.039912 -387.038968 -387.083977  37.676 -2012.880700 -2025.363736 -2037.218636 -1871.724433
58703    gdb_58704               CC(O)C1(CCC1)C#N       1.96710    1.491380    1.220670   3.2325   78.79 -0.2785  0.0259  0.3044  1163.5565  0.170086 -403.158310 -403.148736 -403.147792 -403.192566  35.623 -1932.390748 -1944.158424 -1955.420328 -1797.638210
58704    gdb_58705               CC(O)C1(CCN1)C#N       1.90653    1.748580    1.138480   4.2264   75.34 -0.2445  0.0154  0.2599  1134.7620  0.158503 -419.194456 -419.184965 -419.184021 -419.228431  35.205 -1806.468517 -1817.399096 -1828.068004 -1677.917023
58705    gdb_58706               CC(O)C1(CCO1)C#C       1.94143    1.776510    1.148390   1.2501   77.16 -0.2564  0.0186  0.2751  1131.7360  0.156760 -422.973912 -422.964406 -422.963462 -423.008045  35.705 -1828.950282 -1839.872076 -1850.540984 -1700.858124
58706    gdb_58707               CC(O)C1(CCO1)C#N       1.93964    1.791460    1.156180   3.0805   71.93 -0.2794 -0.0008  0.2786  1107.4993  0.146410 -439.079766 -439.070571 -439.069626 -439.113770  33.734 -1746.770448 -1756.998217 -1767.073502 -1624.974716
58707    gdb_58708               CC(O)C1(CNC1)C#N       1.98495    1.505970    1.224300   2.5084   75.39 -0.2449  0.0212  0.2661  1138.3932  0.159057 -419.195511 -419.186141 -419.185197 -419.229486  34.662 -1807.130539 -1818.137046 -1828.805955 -1678.579045
58708    gdb_58709               CC(O)C1(COC1)C#C       1.98289    1.488040    1.203670   2.2090   76.75 -0.2531  0.0315  0.2847  1150.3196  0.156587 -422.967272 -422.957606 -422.956662 -423.001631  35.810 -1824.783622 -1835.605015 -1846.273923 -1696.833282
58709    gdb_58710               CC(O)C1(COC1)C#N       2.01429    1.483610    1.212210   2.1715   71.54 -0.2699  0.0132  0.2831  1126.7523  0.146370 -439.073759 -439.064439 -439.063495 -439.107977  33.718 -1743.001001 -1753.150332 -1763.226244 -1621.339556
58710    gdb_58711               CN(C)C1(CCC1)C#N       2.10612    1.469410    1.252270   3.3992   82.90 -0.2321  0.0309  0.2629  1165.8828  0.182077 -383.262233 -383.252610 -383.251666 -383.296250  35.906 -1985.332427 -1997.957908 -2009.812808 -1843.692351
58711    gdb_58712               CN(C)C1(CNC1)C#N       2.09241    1.480100    1.244620   2.1129   78.98 -0.2329  0.0239  0.2568  1147.4554  0.170718 -399.295863 -399.286204 -399.285260 -399.330271  35.188 -1857.831383 -1869.545094 -1880.806998 -1722.814037
58712    gdb_58713               CN(C)C1(COC1)C#C       2.03305    1.506520    1.230470   2.0534   80.74 -0.2258  0.0366  0.2624  1154.1699  0.168512 -403.068853 -403.059098 -403.058154 -403.103194  36.089 -1876.255675 -1887.909772 -1899.171676 -1741.556476
58713    gdb_58714               CN(C)C1(COC1)C#N       2.07435    1.499550    1.242690   3.1222   75.64 -0.2447  0.0182  0.2629  1129.0702  0.158130 -419.176101 -419.166626 -419.165682 -419.210405  34.131 -1794.950589 -1805.891208 -1816.560116 -1666.605546
58714    gdb_58715               CC(C)C1(CCC1)C=O       2.06380    1.369020    1.173650   2.6046   85.46 -0.2444 -0.0196  0.2248  1243.7693  0.203820 -388.298840 -388.288663 -388.287719 -388.334051  37.735 -2168.836139 -2182.891713 -2195.932605 -2014.934537
58715    gdb_58716               CC(C)C1(CCO1)C=O       1.98312    1.495220    1.225400   1.9781   78.16 -0.2398 -0.0302  0.2096  1177.9604  0.179774 -424.223635 -424.213614 -424.212670 -424.258947  36.229 -1985.311092 -1997.686824 -2009.541724 -1844.587806
58716    gdb_58717               CC(C)C1(COC1)C=O       1.98830    1.424390    1.176700   3.0819   78.11 -0.2537 -0.0314  0.2223  1201.0550  0.179828 -424.215392 -424.205326 -424.204381 -424.251026  35.978 -1980.138535 -1992.486030 -2004.340302 -1839.617307
58717    gdb_58718               CC(O)C1(CCC1)C=O       2.18194    1.405070    1.228700   2.9330   78.60 -0.2534 -0.0353  0.2180  1167.4139  0.181073 -424.229203 -424.219680 -424.218736 -424.263253  35.919 -1988.805062 -2001.493294 -2013.348194 -1847.289860
58718    gdb_58719               CC(O)C1(CCO1)C=O       1.86107    1.767010    1.170010   1.8501   71.44 -0.2468 -0.0360  0.2109  1124.9984  0.156497 -460.152481 -460.142857 -460.141913 -460.187597  34.663 -1804.328083 -1815.175204 -1825.844112 -1676.596744
58719    gdb_58720               CC(O)C1(COC1)C=O       1.99469    1.451180    1.174970   2.7966   71.28 -0.2545 -0.0355  0.2190  1157.3403  0.156322 -460.141170 -460.131277 -460.130333 -460.176695  34.819 -1797.230329 -1807.908650 -1818.577558 -1669.755641
58720    gdb_58721               CN(C)C1(COC1)C=O       2.24587    1.412890    1.236960   1.0284   75.17 -0.2096 -0.0316  0.1779  1141.6431  0.168640 -440.245807 -440.236150 -440.235206 -440.280064  34.969 -1850.620050 -1862.335015 -1873.596919 -1715.612116
58721    gdb_58722          CC(C)C12C3C4C(C13)N24       3.35415    1.395460    1.283220   1.6779   81.03 -0.2114  0.0700  0.2814  1086.0603  0.169892 -365.897012 -365.888745 -365.887800 -365.929804  32.294 -1905.099754 -1917.688212 -1928.949488 -1769.684567
58722    gdb_58723            CC(C)C12C3C4C1N4C23       3.44355    1.328740    1.223340   2.1024   80.74 -0.2089  0.0694  0.2783  1116.2273  0.169889 -365.893327 -365.885068 -365.884123 -365.926186  32.214 -1902.787383 -1915.380861 -1926.642138 -1767.414239
58723    gdb_58724            CC(C)C12C3C4C3C1C24       3.47162    1.359160    1.186500   0.2152   84.82 -0.2173  0.0780  0.2953  1134.8914  0.181449 -349.849977 -349.841627 -349.840683 -349.882776  33.240 -2024.189039 -2037.614594 -2049.469494 -1882.400871
58724    gdb_58725            CC(C)C12C3C4C3N1C24       3.54789    1.411900    1.225330   1.7229   80.79 -0.2104  0.0686  0.2790  1093.2137  0.169986 -365.896442 -365.888217 -365.887273 -365.929143  32.258 -1904.742074 -1917.356887 -1928.618791 -1769.269783
58725    gdb_58726          CC(O)C12C3C4C(C13)N24       3.45848    1.403620    1.303030   2.0985   73.80 -0.2199  0.0583  0.2782  1035.5760  0.146525 -401.821914 -401.813946 -401.813001 -401.854622  30.923 -1721.641850 -1732.640200 -1742.715485 -1599.288890
58726    gdb_58727            CC(O)C12C3C4C1N4C23       3.57027    1.319280    1.220510   0.8471   73.63 -0.2157  0.0547  0.2703  1075.1403  0.146357 -401.817010 -401.808946 -401.808002 -401.849814  31.034 -1718.564546 -1729.502655 -1739.578567 -1596.271827
58727    gdb_58728            CC(O)C12C3C4C3C1C24       3.58955    1.361170    1.194900   1.4120   77.74 -0.2223  0.0662  0.2885  1087.7942  0.157973 -385.774702 -385.766616 -385.765672 -385.807327  31.987 -1840.620066 -1852.433551 -1863.102459 -1711.837649
58728    gdb_58729            CC(O)C12C3C4C3N1C24       3.68720    1.417460    1.245770   1.9548   73.55 -0.2197  0.0604  0.2801  1042.2423  0.146800 -401.822379 -401.814534 -401.813590 -401.854828  30.765 -1721.933642 -1733.009176 -1743.085088 -1599.418157
58729    gdb_58730              CC(C)C12C3CC1CC23       2.90181    1.337630    1.196000   0.4728   88.96 -0.2334  0.0831  0.3166  1191.0216  0.206466 -351.115719 -351.107023 -351.106079 -351.148915  34.539 -2190.601916 -2205.587458 -2218.628351 -2035.691907
58730    gdb_58731              CC(C)C12C3CC1CN23       2.87764    1.416590    1.209460   1.6716   85.08 -0.2303  0.0792  0.3095  1153.5509  0.194674 -367.157127 -367.148507 -367.147563 -367.190329  33.760 -2067.981637 -2082.125690 -2094.573586 -1919.452767
58731    gdb_58732              CC(C)C12C3CC1OC23       2.90465    1.385400    1.183180   1.9385   81.27 -0.2245  0.0808  0.3054  1150.9913  0.182020 -387.029206 -387.020649 -387.019705 -387.062498  33.262 -1999.980997 -2013.276030 -2025.130930 -1858.246167
58732    gdb_58733              CC(O)C12C3CC1CC23       2.98258    1.332730    1.208250   1.2986   81.86 -0.2390  0.0715  0.3105  1143.9167  0.182920 -387.040452 -387.031975 -387.031030 -387.073519  33.352 -2007.037963 -2020.383197 -2032.237470 -1865.161943
58733    gdb_58734              CC(O)C12C3CC1CN23       2.95898    1.406720    1.211720   2.2043   77.99 -0.2365  0.0629  0.2994  1111.2658  0.171115 -403.080317 -403.071893 -403.070949 -403.113467  32.597 -1883.449438 -1895.938750 -1907.200654 -1748.002876
58734    gdb_58735              CC(O)C12C3CC1OC23       3.10546    1.318680    1.198610   2.3789   74.13 -0.2282  0.0647  0.2928  1111.8594  0.158605 -422.952923 -422.944646 -422.943702 -422.985943  31.999 -1815.779495 -1827.472498 -1838.141406 -1686.988921
58735    gdb_58736              CC(O)C12C3CN1CC23       3.03457    1.380710    1.245080   1.5099   78.15 -0.2264  0.0670  0.2935  1102.3340  0.171226 -403.069510 -403.061153 -403.060208 -403.102481  32.544 -1876.667948 -1889.199303 -1900.460580 -1741.109062
58736    gdb_58737              CN(C)C12C3CC1OC23       3.05524    1.428770    1.214700   2.0107   79.05 -0.2129  0.0835  0.2964  1107.9857  0.170412 -403.061513 -403.053111 -403.052167 -403.094411  32.421 -1871.649759 -1884.152876 -1895.414780 -1736.045064
58737    gdb_58738            CC(C)C12CC(C)(C1)C2       3.40817    1.052520    0.961360   0.0565   93.74 -0.2796  0.0846  0.3642  1401.7021  0.228128 -352.328969 -352.319120 -352.318176 -352.363220  38.559 -2324.075590 -2340.114720 -2354.341604 -2156.456641
58738    gdb_58739            CC(C)C12CC(C)(C1)O2       3.33965    1.128930    1.032570   1.5898   86.51 -0.2273  0.0870  0.3143  1312.6957  0.203448 -388.248484 -388.238688 -388.237744 -388.282718  37.716 -2137.237296 -2151.531951 -2164.572843 -1982.722617
58739    gdb_58740            CC(C)C12CC(O)(C1)C2       3.45341    1.060970    0.967560   1.3910   85.93 -0.2549  0.0796  0.3345  1338.4172  0.204710 -388.255706 -388.246185 -388.245241 -388.289629  37.335 -2141.769166 -2156.236386 -2169.277278 -1987.059332
58740    gdb_58741            CC(O)C12CC(C)(C1)C2       3.51454    1.050490    0.965890   1.5395   86.57 -0.2553  0.0740  0.3293  1352.9239  0.204623 -388.253872 -388.244250 -388.243306 -388.287957  37.386 -2140.618314 -2155.022156 -2168.063048 -1986.010137
58741    gdb_58742            CC(O)C12CC(C)(C1)O2       3.42707    1.140980    1.052140   2.3039   79.34 -0.2392  0.0807  0.3199  1254.3235  0.180219 -424.174291 -424.164892 -424.163948 -424.208056  36.274 -1954.347288 -1967.113331 -1978.968231 -1812.653245
58742    gdb_58743            CC(O)C12CC(O)(C1)C2       3.56472    1.058610    0.971740   1.2280   78.88 -0.2592  0.0703  0.3295  1290.0358  0.181225 -424.180607 -424.171328 -424.170384 -424.214329  36.135 -1958.310634 -1971.151979 -1983.006879 -1816.589609
58743    gdb_58744             CC(C)C12CC(C1)C2=O       2.40223    1.377920    1.295070   2.8450   82.48 -0.2347  0.0151  0.2498  1148.1886  0.181932 -387.071057 -387.062040 -387.061096 -387.104861  34.426 -2026.242876 -2039.249255 -2051.104155 -1884.829331
58744    gdb_58745             CC(C)C12CC(N1)C2=O       2.53704    1.452170    1.138510   3.4104   79.40 -0.2451  0.0009  0.2460  1156.5118  0.169849 -403.099960 -403.090950 -403.090006 -403.133812  33.999 -1895.775598 -1907.897189 -1919.159093 -1760.769546
58745    gdb_58746             CC(C)C12CC(O1)C2=O       2.56220    1.486530    1.148000   2.6699   75.95 -0.2510 -0.0082  0.2429  1131.9232  0.156879 -422.980730 -422.971727 -422.970782 -423.014584  33.595 -1833.228638 -1844.466069 -1855.134350 -1704.961406
58746    gdb_58747             CC(O)C12CC(C1)C2=O       2.46848    1.418120    1.304950   2.7419   75.36 -0.2438  0.0071  0.2510  1094.0137  0.158507 -422.996226 -422.987508 -422.986563 -423.029957  33.047 -1842.952517 -1854.368789 -1865.037069 -1714.608102
58747    gdb_58748             CC(O)C12CC(N1)C2=O       2.58941    1.467690    1.139590   2.2633   72.25 -0.2477 -0.0042  0.2436  1108.1063  0.146441 -439.024221 -439.015488 -439.014544 -439.057911  32.702 -1711.915461 -1722.433139 -1732.509051 -1589.922691
58748    gdb_58749             CC(O)C12CC(O1)C2=O       2.62485    1.490420    1.155210   1.6368   68.83 -0.2556 -0.0158  0.2397  1083.3299  0.133456 -458.905043 -458.896359 -458.895415 -458.938591  32.263 -1649.401131 -1659.061005 -1668.543921 -1534.056820
58749    gdb_58750             CN(C)C12CC(C1)C2=O       2.47260    1.411170    1.315380   2.3101   79.64 -0.1996  0.0137  0.2133  1113.7568  0.170281 -403.101631 -403.092704 -403.091760 -403.135415  33.563 -1896.824165 -1908.997840 -1920.259744 -1761.775443
58750    gdb_58751              CC(C)C12CC(C1)C2C       2.35581    1.321860    1.131750   0.2354   92.88 -0.2754  0.0819  0.3573  1282.1095  0.228703 -352.321110 -352.311392 -352.310448 -352.355293  38.065 -2319.143997 -2335.265331 -2349.492215 -2151.482377
58751    gdb_58752              CC(C)C12CC(C1)C2O       2.41616    1.317830    1.144500   1.3964   85.35 -0.2468  0.0727  0.3196  1232.8428  0.205033 -388.249009 -388.239520 -388.238576 -388.283054  36.945 -2137.566738 -2152.054038 -2165.094930 -1982.933460
58752    gdb_58753              CC(C)C12CC(O1)C2C       2.41470    1.364090    1.172290   1.6848   85.62 -0.2314  0.0822  0.3136  1224.8929  0.203869 -388.240709 -388.231035 -388.230091 -388.274901  37.178 -2132.358413 -2146.729624 -2159.770516 -1977.817379
58753    gdb_58754              CC(C)C12CC(O1)C2O       2.49135    1.358070    1.192300   1.6536   78.30 -0.2482  0.0799  0.3280  1173.7348  0.180932 -424.170363 -424.161223 -424.160278 -424.204173  35.316 -1951.882432 -1964.811000 -1976.665273 -1810.216628
58754    gdb_58755              CC(C)C12CN(C1)C2C       2.44765    1.299890    1.120390   1.9331   88.93 -0.2194  0.0726  0.2920  1270.3220  0.217022 -368.346433 -368.336751 -368.335806 -368.380786  37.340 -2186.430236 -2201.684980 -2215.318241 -2025.252667
58755    gdb_58756              CC(O)C12CC(C1)C2C       2.40641    1.333840    1.137040   1.2689   85.85 -0.2552  0.0732  0.3284  1235.1064  0.205080 -388.246365 -388.236823 -388.235878 -388.280537  36.940 -2135.907604 -2150.361646 -2163.401911 -1981.354020
58756    gdb_58757              CC(O)C12CC(C1)C2O       2.50095    1.343540    1.172500   0.0981   78.98 -0.2552  0.0745  0.3296  1175.1135  0.181512 -424.173991 -424.164694 -424.163750 -424.207913  35.730 -1954.159035 -1966.989084 -1978.843984 -1812.563512
58757    gdb_58758              CC(O)C12CC(O1)C2C       2.42271    1.546730    1.142990   2.0381   78.51 -0.2426  0.0750  0.3177  1151.7060  0.180834 -424.164984 -424.155809 -424.154865 -424.198561  35.637 -1948.507061 -1961.413666 -1973.268566 -1806.695047
58758    gdb_58759              CC(O)C12CC(O1)C2O       2.49543    1.559730    1.161610   1.0617   71.16 -0.2564  0.0632  0.3196  1097.3812  0.157716 -460.095227 -460.086498 -460.085554 -460.128482  33.907 -1768.400683 -1779.809424 -1790.478332 -1639.501549
58759    gdb_58760              CC(O)C12CN(C1)C2C       2.51505    1.326800    1.127110   2.9294   82.34 -0.2197  0.0651  0.2848  1219.2364  0.193440 -404.270541 -404.261077 -404.260133 -404.304801  36.143 -2002.474090 -2016.087898 -2028.535794 -1854.353101
58760    gdb_58761             CC(C)C12CC(C1)C=C2       2.96551    1.284040    1.232540   0.2209   89.48 -0.2209  0.0176  0.2385  1184.4375  0.206204 -351.131343 -351.122637 -351.121693 -351.164262  35.197 -2200.406117 -2215.385384 -2228.426276 -2045.322287
58761    gdb_58762             CC(C)C12CC(O1)C=C2       3.08758    1.425450    1.214360   1.5783   81.87 -0.2320  0.0034  0.2354  1122.0712  0.181929 -387.051531 -387.043010 -387.042065 -387.084376  33.930 -2013.990136 -2027.307759 -2039.162032 -1871.974809
58762    gdb_58763             CC(O)C12CC(C1)C=C2       3.04693    1.284460    1.242330   1.3896   82.28 -0.2278  0.0100  0.2378  1137.7957  0.182668 -387.056238 -387.047715 -387.046771 -387.089084  34.064 -2016.943820 -2030.260189 -2042.115089 -1874.929121
58763    gdb_58764             CC(O)C12CC(O1)C=C2       3.16900    1.458820    1.230530   2.0903   74.64 -0.2423 -0.0051  0.2372  1066.5224  0.158772 -422.978950 -422.970848 -422.969904 -423.011356  32.396 -1832.111672 -1843.914489 -1854.583397 -1702.935807
58764    gdb_58765              CC(C)C12CC(C1)CC2       2.87133    1.228540    1.181030   0.1006   91.66 -0.2807  0.0792  0.3599  1248.1555  0.230602 -352.361698 -352.352699 -352.351755 -352.394945  36.361 -2344.613332 -2361.185845 -2375.412729 -2176.364364
58765    gdb_58766              CC(C)C12CC(C1)CO2       2.92603    1.308990    1.251600   1.4154   84.94 -0.2337  0.0803  0.3140  1173.5661  0.206368 -388.283053 -388.274274 -388.273329 -388.316138  34.975 -2158.929654 -2173.862486 -2186.902750 -2003.693968
58766    gdb_58767              CC(C)C12CC(C1)OC2       2.94666    1.246280    1.191310   1.8338   84.30 -0.2339  0.0718  0.3058  1200.0946  0.206357 -388.277738 -388.268936 -388.267992 -388.310957  34.985 -2155.594444 -2170.512843 -2183.553735 -2000.442844
58767    gdb_58768              CC(C)C12CC(CC1)O2       2.93852    1.275880    1.222330   1.4863   84.39 -0.2398  0.0808  0.3206  1191.0234  0.206404 -388.286768 -388.277901 -388.276957 -388.320004  35.137 -2161.260850 -2176.138461 -2189.179353 -2006.119918
58768    gdb_58769              CC(O)C12CC(C1)CC2       2.94909    1.228870    1.190740   1.4375   84.52 -0.2563  0.0708  0.3271  1200.4465  0.207087 -388.287236 -388.278442 -388.277498 -388.320419  35.189 -2161.554524 -2176.477943 -2189.518836 -2006.380334
58769    gdb_58770              CC(O)C12CC(C1)CO2       3.00521    1.323640    1.271980   2.3555   77.73 -0.2459  0.0784  0.3243  1120.0639  0.183179 -424.209819 -424.201428 -424.200483 -424.242523  33.512 -1976.641427 -1990.039999 -2001.894272 -1834.281598
58770    gdb_58771              CC(O)C12CC(C1)OC2       3.04142    1.259380    1.211620   2.9103   77.60 -0.2323  0.0642  0.2965  1146.9529  0.182826 -424.202887 -424.194319 -424.193375 -424.235975  33.760 -1972.291535 -1985.579038 -1997.433938 -1830.172669
58771    gdb_58772              CC(O)C12CC(CC1)O2       3.01386    1.276350    1.232550   1.5421   77.26 -0.2450  0.0684  0.3135  1143.6301  0.182853 -424.210584 -424.201936 -424.200992 -424.243752  33.953 -1977.121472 -1990.358774 -2002.213674 -1835.052807
58772    gdb_58773              CC(C)C12CC1(C)CC2       2.37231    1.237690    1.156730   0.3029   93.04 -0.2354  0.0795  0.3148  1299.4936  0.227827 -352.346577 -352.336412 -352.335468 -352.381112  39.269 -2335.124769 -2350.965606 -2365.192490 -2167.684032
58773    gdb_58774              CC(C)C12CC1(C)CO2       2.46976    1.270200    1.199630   1.6664   85.93 -0.2246  0.0781  0.3027  1240.8482  0.203701 -388.265466 -388.255474 -388.254529 -388.299978  37.813 -2147.893654 -2162.065317 -2175.105581 -1993.553422
58774    gdb_58775              CC(C)C12CC1(C)OC2       2.51410    1.219950    1.152040   1.8094   85.68 -0.2231  0.0748  0.2979  1264.1022  0.203615 -388.263914 -388.253937 -388.252993 -388.298580  37.837 -2146.919760 -2161.100835 -2174.141727 -1992.676165
58775    gdb_58776              CC(C)C12CC1(O)CC2       2.41684    1.253830    1.176850   1.0538   85.81 -0.2385  0.0800  0.3185  1245.4000  0.204284 -388.270051 -388.260160 -388.259216 -388.304411  38.076 -2150.770782 -2165.005824 -2178.046716 -1996.335170
58776    gdb_58777              CC(C)C12CC1(O)CO2       2.51980    1.276930    1.215060   1.9811   78.89 -0.2264  0.0719  0.2983  1190.6823  0.180114 -424.186931 -424.177253 -424.176309 -424.221197  36.613 -1962.279001 -1974.869969 -1986.724869 -1820.899341
58777    gdb_58778              CC(C)C12CCC1(C)O2       2.45805    1.428100    1.065010   1.7162   86.05 -0.2363  0.0849  0.3211  1254.0125  0.203656 -388.276394 -388.266482 -388.265538 -388.310696  37.948 -2154.751072 -2168.972936 -2182.013828 -2000.279064
58778    gdb_58779              CC(O)C12CC1(C)CC2       2.42875    1.251550    1.166340   1.1569   86.05 -0.2396  0.0709  0.3105  1250.8917  0.204171 -388.272477 -388.262456 -388.261512 -388.307118  38.145 -2152.293119 -2166.446585 -2179.487477 -1998.033837
58779    gdb_58780              CC(O)C12CC1(C)CO2       2.54666    1.271890    1.225960   1.8290   78.81 -0.2365  0.0722  0.3087  1190.3813  0.180346 -424.192278 -424.182605 -424.181661 -424.226610  36.414 -1965.634292 -1978.228398 -1990.083298 -1824.296047
58780    gdb_58781              CC(O)C12CC1(C)OC2       2.59070    1.254370    1.175230   2.9820   79.08 -0.2224  0.0682  0.2906  1204.8937  0.180127 -424.189673 -424.179937 -424.178993 -424.224144  36.570 -1963.999631 -1976.554204 -1988.409104 -1822.748610
58781    gdb_58782              CC(O)C12CC1(O)CC2       2.50775    1.250540    1.195250   1.6842   79.29 -0.2397  0.0757  0.3154  1198.8985  0.180678 -424.195100 -424.185438 -424.184494 -424.229229  36.881 -1967.405122 -1980.006131 -1991.861031 -1825.939493
58782    gdb_58783              CC(O)C12CC1(O)CO2       2.60601    1.276920    1.232640   0.4690   71.45 -0.2329  0.0625  0.2954  1142.0502  0.157000 -460.113710 -460.104464 -460.103520 -460.147725  34.991 -1779.998932 -1791.083251 -1801.752159 -1651.576705
58783    gdb_58784              CC(O)C12CCC1(C)N2       2.48199    1.427640    1.070080   1.2968   82.73 -0.2139  0.0636  0.2774  1223.7376  0.193033 -404.314691 -404.304894 -404.303950 -404.348911  37.347 -2030.178613 -2043.583460 -2056.031356 -1882.032523
58784    gdb_58785              CC(O)C12CCC1(C)O2       2.52925    1.469320    1.083520   1.8048   78.93 -0.2478  0.0843  0.3321  1194.8027  0.180419 -424.205567 -424.196060 -424.195116 -424.239386  36.406 -1973.973259 -1986.671531 -1998.526431 -1832.313102
58785    gdb_58786             CC(C)C12CC(=O)C1N2       3.18613    1.113600    1.015770   2.6988   80.06 -0.2403 -0.0187  0.2216  1263.2343  0.169841 -403.135007 -403.125913 -403.124968 -403.168963  34.348 -1917.767905 -1929.836786 -1941.098063 -1782.827115
58786    gdb_58787             CC(C)C12CC(=O)C1O2       3.30263    1.101630    1.010180   3.3669   76.09 -0.2422 -0.0256  0.2165  1254.5089  0.156681 -423.011775 -423.002701 -423.001756 -423.045755  33.926 -1852.709655 -1863.902533 -1874.570813 -1724.521489
58787    gdb_58788             CC(C)C12CC1C(=N)O2       3.35945    1.142530    1.014540   3.1334   81.31 -0.2563  0.0232  0.2795  1260.5247  0.169826 -403.133087 -403.124063 -403.123119 -403.166803  34.409 -1916.563088 -1928.675894 -1939.937798 -1781.471696
58788    gdb_58789             CC(C)C12CC1C(=O)C2       3.34671    1.072090    0.968670   3.6130   83.65 -0.2368 -0.0040  0.2328  1310.3306  0.181234 -387.093515 -387.084329 -387.083385 -387.127518  35.201 -2040.335473 -2053.235803 -2065.090703 -1899.046802
58789    gdb_58790             CC(C)C12CC1C(=O)N2       3.49397    1.099680    0.974160   4.0409   79.71 -0.2424  0.0123  0.2548  1279.6049  0.170289 -403.153271 -403.144313 -403.143369 -403.186876  34.387 -1929.228730 -1941.382952 -1952.644856 -1794.067684
58790    gdb_58791             CC(C)C12CC1C(=O)O2       3.37202    1.142330    1.016310   4.4798   75.78 -0.2713  0.0052  0.2765  1237.4086  0.157811 -423.036939 -423.028077 -423.027132 -423.070581  33.373 -1868.500291 -1879.826201 -1890.494482 -1740.100027
58791    gdb_58792             CC(C)C12CN1C(=O)C2       3.48218    1.111240    0.989840   4.1507   79.41 -0.2447 -0.0072  0.2375  1267.9295  0.169529 -403.141795 -403.132717 -403.131773 -403.175615  34.416 -1922.027437 -1934.106357 -1945.368261 -1787.001305
58792    gdb_58793             CC(O)C12CC(=O)C1N2       3.32754    1.125890    1.024840   3.8400   73.32 -0.2395 -0.0180  0.2215  1212.6489  0.146166 -439.059344 -439.050444 -439.049500 -439.093152  33.197 -1733.955459 -1744.368343 -1754.444255 -1612.036736
58793    gdb_58794             CC(O)C12CC(=O)C1O2       3.79764    1.081240    0.970100   2.4816   69.06 -0.2482 -0.0313  0.2169  1223.2445  0.133213 -458.935937 -458.927137 -458.926193 -458.969842  32.622 -1668.787394 -1678.374477 -1687.857393 -1553.667103
58794    gdb_58795             CC(O)C12CC1C(=N)O2       3.47449    1.149930    1.011030   3.2178   74.21 -0.2589  0.0188  0.2777  1213.5513  0.146225 -439.056567 -439.047780 -439.046835 -439.090104  33.225 -1732.212867 -1742.696659 -1752.771944 -1610.124088
58795    gdb_58796             CC(O)C12CC1C(=O)C2       3.48739    1.075550    0.968990   4.0556   76.64 -0.2390 -0.0069  0.2321  1262.5367  0.157656 -423.019079 -423.010106 -423.009162 -423.052861  34.021 -1857.292981 -1868.549237 -1879.218145 -1728.980568
58796    gdb_58797             CC(O)C12CC1C(=O)N2       3.61900    1.103540    0.975860   4.4205   72.71 -0.2455  0.0083  0.2538  1231.2432  0.146688 -439.077932 -439.069184 -439.068240 -439.111364  33.212 -1745.619596 -1756.127862 -1766.203774 -1623.464929
58797    gdb_58798             CC(O)C12CC1C(=O)O2       3.48856    1.148750    1.014070   4.2951   68.78 -0.2741  0.0009  0.2751  1190.3187  0.134202 -458.960419 -458.951785 -458.950841 -458.993878  32.199 -1684.150070 -1693.841319 -1703.324235 -1568.749910
58798    gdb_58799             CC(O)C12CN1C(=O)C2       3.22915    1.239490    1.082550   3.6171   71.85 -0.2515 -0.0130  0.2385  1154.8314  0.146397 -439.067993 -439.059368 -439.058424 -439.101361  32.853 -1739.382784 -1749.968234 -1760.044146 -1617.187957
58799    gdb_58800              CC(C)C12CC(C)C1O2       3.39420    1.034420    0.975810   1.7394   85.73 -0.2432  0.0828  0.3259  1380.1857  0.203785 -388.271171 -388.261268 -388.260324 -388.305781  37.544 -2151.473592 -2165.701104 -2178.741996 -1997.194857
58800    gdb_58801              CC(C)C12CC(O)C1N2       3.37869    1.035440    0.979700   2.5488   82.07 -0.2449  0.0694  0.3142  1336.6307  0.193358 -404.313970 -404.304315 -404.303370 -404.348360  36.699 -2029.726179 -2043.220132 -2055.667401 -1881.686765
58801    gdb_58802              CC(C)C12CC(O)C1O2       3.46182    1.044370    0.984010   2.2546   78.09 -0.2464  0.0775  0.3239  1315.2241  0.180708 -424.197400 -424.187963 -424.187019 -424.231642  35.871 -1968.848393 -1981.590591 -1993.445491 -1827.453673
58802    gdb_58803              CC(C)C12CC1C(C)C2       3.42186    1.016600    0.916370   0.3405   92.98 -0.2415  0.0840  0.3256  1445.9101  0.228117 -352.342541 -352.332500 -352.331555 -352.377039  38.916 -2332.592143 -2348.510791 -2362.737047 -2165.128188
58803    gdb_58804              CC(C)C12CC1C(C)O2       3.42393    1.087290    0.963960   1.4263   86.03 -0.2273  0.0869  0.3142  1362.4660  0.203903 -388.266222 -388.256408 -388.255464 -388.300570  37.546 -2148.368050 -2162.651410 -2175.692302 -1993.924908
58804    gdb_58805              CC(C)C12CC1C(O)C2       3.48230    1.025900    0.923120   1.4950   85.76 -0.2443  0.0775  0.3219  1381.3949  0.204633 -388.268254 -388.258471 -388.257526 -388.302602  37.641 -2149.643149 -2163.945961 -2176.986226 -1995.200006
58805    gdb_58806              CC(O)C12CC(C)C1N2       3.41423    1.028040    0.966350   2.2418   82.21 -0.2468  0.0695  0.3163  1356.7554  0.193201 -404.312764 -404.303031 -404.302087 -404.347138  36.912 -2028.969403 -2042.414411 -2054.862307 -1880.919949
58806    gdb_58807              CC(O)C12CC(C)C1O2       3.50807    1.036740    0.973280   1.4521   78.62 -0.2480  0.0676  0.3156  1333.8651  0.180194 -424.194778 -424.185077 -424.184133 -424.229221  36.404 -1967.203064 -1979.779600 -1991.634500 -1825.934473
58807    gdb_58808              CC(O)C12CC(O)C1N2       3.49836    1.039170    0.976890   3.1055   75.01 -0.2469  0.0652  0.3121  1290.4673  0.169733 -440.238432 -440.228953 -440.228009 -440.272689  35.601 -1845.992171 -1857.818833 -1869.080737 -1710.984237
58808    gdb_58809              CC(O)C12CC(O)C1O2       3.57915    1.045440    0.981360   1.7471   71.06 -0.2508  0.0637  0.3144  1269.5426  0.157071 -460.120727 -460.111484 -460.110540 -460.154834  34.751 -1784.402163 -1795.488364 -1806.157272 -1656.037667
58809    gdb_58810              CC(O)C12CC1C(C)C2       3.53927    1.020630    0.917170   1.2066   85.89 -0.2438  0.0740  0.3177  1395.9809  0.204620 -388.268633 -388.258822 -388.257878 -388.302956  37.723 -2149.880975 -2164.166217 -2177.207109 -1995.422144
58810    gdb_58811              CC(O)C12CC1C(C)O2       3.52431    1.094280    0.962540   0.9825   78.89 -0.2314  0.0736  0.3050  1313.0135  0.180478 -424.190734 -424.181196 -424.180252 -424.224838  36.287 -1964.665418 -1977.344237 -1989.199137 -1823.184101
58811    gdb_58812              CC(O)C12CC1C(O)C2       3.60594    1.029510    0.924970   1.8629   78.75 -0.2458  0.0706  0.3163  1331.3015  0.181149 -424.194296 -424.184764 -424.183820 -424.228422  36.428 -1966.900605 -1979.583190 -1991.438090 -1825.433094
58812    gdb_58813              CC(O)C12CN1C(C)C2       3.38493    1.145210    1.003320   1.6088   81.76 -0.2329  0.0776  0.3105  1291.6169  0.193461 -404.310640 -404.301194 -404.300250 -404.344603  36.528 -2027.636574 -2041.261677 -2053.709573 -1879.329214
58813    gdb_58814              CC(C)C12CC1C1CC21       3.11644    1.257920    1.086320   0.4187   88.61 -0.2034  0.0828  0.2863  1242.7441  0.205262 -351.091216 -351.082270 -351.081326 -351.124443  35.936 -2175.226063 -2190.054728 -2203.095620 -2020.335507
58814    gdb_58815              CC(C)C12CC1C1CN21       3.08798    1.326650    1.125030   1.2400   85.47 -0.2163  0.0744  0.2907  1194.3320  0.193621 -367.132872 -367.124072 -367.123128 -367.165970  35.032 -2052.761407 -2066.792508 -2079.240404 -1904.167275
58815    gdb_58816              CC(C)C12CC1C1NC21       3.17797    1.262870    1.092490   1.6925   85.26 -0.2027  0.0790  0.2816  1216.9720  0.193706 -367.131347 -367.122529 -367.121585 -367.164530  35.152 -2051.804455 -2065.824261 -2078.272157 -1903.263662
58816    gdb_58817              CC(C)C12CC1C1OC21       3.21476    1.262340    1.094780   1.9847   81.13 -0.2257  0.0656  0.2913  1196.8845  0.180953 -387.016484 -387.007744 -387.006800 -387.049704  34.410 -1991.997828 -2005.178027 -2017.032927 -1850.217817
58817    gdb_58818              CC(C)C12CC1N1CC21       3.21404    1.252120    1.090550   1.6411   85.08 -0.2168  0.0699  0.2866  1221.6996  0.193582 -367.129884 -367.121047 -367.120103 -367.163172  34.989 -2050.886410 -2064.894293 -2077.342189 -1902.411505
58818    gdb_58819              CC(C)C12CN1C1CC21       2.91830    1.276220    1.238060   1.4617   84.86 -0.2159  0.0737  0.2896  1178.3606  0.193404 -367.132708 -367.123803 -367.122859 -367.166053  35.167 -2052.658495 -2066.623708 -2079.071604 -1904.219359
58819    gdb_58820              CC(C)C12NC1C1NC21       3.27206    1.269990    1.102070   2.9827   82.00 -0.1965  0.0677  0.2642  1194.4477  0.181795 -383.163458 -383.154697 -383.153753 -383.196689  34.539 -1923.350226 -1936.516619 -1948.371519 -1781.216927
58820    gdb_58821              CC(C)C12NC1C1OC21       3.31047    1.270410    1.104050   3.5189   77.85 -0.2162  0.0590  0.2752  1174.2921  0.169172 -403.048387 -403.039736 -403.038792 -403.081568  33.726 -1863.413076 -1875.759943 -1887.021847 -1727.985966
58821    gdb_58822              CC(C)C12OC1C1CC21       3.00316    1.255420    1.216330   1.8222   81.23 -0.2258  0.0668  0.2925  1174.8979  0.180875 -387.022198 -387.013380 -387.012436 -387.055569  34.536 -1995.583414 -2008.714667 -2020.569567 -1853.898157
58822    gdb_58823              CC(C)C12OC1C1NC21       3.04001    1.258630    1.216080   3.2071   78.03 -0.2186  0.0593  0.2779  1155.3219  0.169072 -403.051544 -403.042818 -403.041874 -403.084873  33.851 -1865.394122 -1877.693926 -1888.955830 -1730.059883
58823    gdb_58824              CC(C)C12OC1C1OC21       3.39992    1.290860    1.119170   3.1882   74.14 -0.2470  0.0452  0.2923  1149.0893  0.156405 -422.935456 -422.926833 -422.925889 -422.968749  33.027 -1804.818795 -1816.294680 -1826.963588 -1676.199531
58824    gdb_58825              CC(O)C12CC1C1CC21       3.21793    1.261210    1.090120   1.2145   81.48 -0.2065  0.0741  0.2805  1194.4999  0.181790 -387.017134 -387.008417 -387.007472 -387.050219  34.711 -1992.405708 -2005.600340 -2017.454613 -1850.540984
58825    gdb_58826              CC(O)C12CC1C1CN21       3.17275    1.335240    1.128140   1.6659   78.24 -0.2192  0.0695  0.2887  1145.8256  0.170053 -403.058299 -403.049697 -403.048753 -403.091314  33.869 -1869.632945 -1882.010560 -1893.272464 -1734.101669
58826    gdb_58827              CC(O)C12CC1C1NC21       3.28513    1.264290    1.096000   1.4097   78.16 -0.2062  0.0708  0.2770  1169.3810  0.170223 -403.056986 -403.048401 -403.047457 -403.090020  33.923 -1868.809026 -1881.197308 -1892.459212 -1733.289672
58827    gdb_58828              CC(O)C12CC1C1OC21       3.32430    1.264580    1.096890   0.9882   74.07 -0.2290  0.0619  0.2910  1149.5792  0.157477 -422.941732 -422.933230 -422.932286 -422.974767  33.179 -1808.757042 -1820.308855 -1830.977763 -1679.975880
58828    gdb_58829              CC(O)C12CC1N1CC21       3.32049    1.257010    1.091370   2.6140   77.99 -0.2196  0.0668  0.2864  1174.3149  0.170103 -403.055138 -403.046534 -403.045590 -403.088252  33.773 -1867.649389 -1880.025749 -1891.287653 -1732.180236
58829    gdb_58830              CC(O)C12CN1C1CC21       3.00702    1.277660    1.225960   2.0956   77.66 -0.2231  0.0554  0.2784  1136.0901  0.169918 -403.055996 -403.047299 -403.046355 -403.089333  33.973 -1868.187792 -1880.505794 -1891.767698 -1732.858573
58830    gdb_58831              CC(O)C12NC1C1CC21       3.27033    1.319260    1.116490   1.8716   78.14 -0.2081  0.0664  0.2744  1153.1219  0.170313 -403.058816 -403.050332 -403.049388 -403.091679  33.850 -1869.957367 -1882.409028 -1893.670932 -1734.330710
58831    gdb_58832              CC(O)C12NC1C1NC21       3.39241    1.278900    1.103790   2.3932   74.87 -0.1977  0.0605  0.2582  1145.7305  0.158152 -419.089158 -419.080454 -419.079510 -419.122586  33.429 -1740.393074 -1751.817503 -1762.486411 -1611.498333
58832    gdb_58833              CC(O)C12NC1C1OC21       3.45784    1.286160    1.117520   4.0001   71.05 -0.2144  0.0560  0.2703  1119.5361  0.145634 -438.974726 -438.966281 -438.965337 -439.007701  32.493 -1680.856903 -1691.555304 -1701.631216 -1558.415464
58833    gdb_58834              CC(O)C12OC1C1CC21       3.09264    1.248110    1.219650   3.0333   74.12 -0.2326  0.0496  0.2822  1132.0688  0.157286 -422.944552 -422.935945 -422.935000 -422.977762  33.368 -1810.526617 -1822.012542 -1832.680823 -1681.855269
58834    gdb_58835              CC(O)C12OC1C1NC21       3.13607    1.254000    1.212930   4.3656   70.96 -0.2254  0.0430  0.2684  1113.2520  0.145383 -438.973437 -438.964901 -438.963956 -439.006655  32.729 -1680.048043 -1690.689341 -1700.764626 -1557.759090
58835    gdb_58836              CC(O)C12OC1C1OC21       3.51767    1.306160    1.126350   2.1190   67.02 -0.2563  0.0368  0.2931  1096.5961  0.133268 -458.861181 -458.853023 -458.852079 -458.893877  31.467 -1621.877332 -1631.867275 -1641.350191 -1505.998382
58836    gdb_58837               CC(C)C12CC1C=CC2       3.03092    1.280150    1.076620   0.2832   89.77 -0.2220  0.0251  0.2471  1239.7204  0.206071 -351.162041 -351.153040 -351.152096 -351.195465  35.779 -2219.669388 -2234.463540 -2247.504432 -2064.902451
58837    gdb_58838               CC(C)C12CC1N=CO2       3.17503    1.342060    1.130820   1.8726   77.94 -0.2407  0.0185  0.2592  1151.2124  0.170953 -403.154426 -403.145866 -403.144922 -403.187543  33.062 -1929.953503 -1942.357473 -1953.619377 -1794.486232
58838    gdb_58839               CC(C)C12CC=CC1N2       2.92244    1.244820    1.190530   1.4467   85.81 -0.2237  0.0094  0.2331  1198.0731  0.194884 -367.207724 -367.198865 -367.197921 -367.240909  34.905 -2099.731710 -2113.725788 -2126.173684 -1951.192172
58839    gdb_58840               CC(C)C12CC=CC1O2       2.99423    1.247130    1.186490   1.7527   82.01 -0.2408  0.0047  0.2455  1184.1159  0.181793 -387.090063 -387.081221 -387.080277 -387.123365  34.397 -2038.169312 -2051.285505 -2063.140405 -1896.440757
58840    gdb_58841               CC(O)C12CC1C=CC2       3.12398    1.297700    1.083050   1.4179   82.79 -0.2245  0.0226  0.2471  1188.2977  0.182585 -387.089810 -387.081079 -387.080135 -387.122818  34.552 -2038.010553 -2051.196399 -2063.051299 -1896.097510
58841    gdb_58842               CC(O)C12CC1N=CO2       3.27446    1.360980    1.132160   2.4867   70.99 -0.2432  0.0147  0.2579  1102.5334  0.147319 -439.079338 -439.070963 -439.070019 -439.112350  31.919 -1746.501874 -1757.244201 -1767.320113 -1624.083653
58842    gdb_58843               CC(O)C12CC=CC1N2       3.03298    1.260450    1.176700   2.2055   78.86 -0.2272  0.0072  0.2344  1155.1835  0.171108 -403.132736 -403.123953 -403.123009 -403.166131  33.867 -1916.342833 -1928.606868 -1939.868772 -1781.050010
58843    gdb_58844               CC(O)C12CC=CC1O2       3.11184    1.277120    1.187690   1.5500   75.40 -0.2407  0.0062  0.2469  1132.8867  0.158131 -423.014955 -423.006296 -423.005352 -423.048198  33.238 -1854.705133 -1866.158428 -1876.827336 -1726.054493
58844    gdb_58845               CC(C)C12CC1CC2=O       2.44767    1.445720    1.080770   2.9823   83.19 -0.2362 -0.0054  0.2308  1204.9269  0.181276 -387.094231 -387.084953 -387.084008 -387.128374  35.202 -2040.784770 -2053.627369 -2065.481642 -1899.583950
58845    gdb_58846               CC(C)C12CC1NC2=O       2.52418    1.449370    1.077580   3.4177   79.22 -0.2414  0.0114  0.2528  1181.6555  0.170461 -403.151799 -403.142798 -403.141854 -403.185523  34.287 -1928.305037 -1940.432276 -1951.694180 -1793.218664
58846    gdb_58847               CC(C)C12CC1OC2=N       2.54812    1.440520    1.080010   2.4651   79.95 -0.2572  0.0221  0.2793  1183.3143  0.169946 -403.128650 -403.119654 -403.118710 -403.162326  34.300 -1913.778831 -1925.909207 -1937.171111 -1778.662338
58847    gdb_58848               CC(C)C12CC1OC2=O       2.56980    1.438040    1.078980   4.1393   74.75 -0.2720  0.0040  0.2760  1165.8847  0.157912 -423.032144 -423.023279 -423.022335 -423.065853  33.272 -1865.491386 -1876.815413 -1887.484321 -1737.133165
58848    gdb_58849               CC(C)C12CN1CC2=O       2.46352    1.492370    1.090390   1.9705   79.85 -0.2427 -0.0202  0.2225  1175.5277  0.169633 -403.131736 -403.122628 -403.121684 -403.165651  34.281 -1915.715324 -1927.775419 -1939.037323 -1780.748805
58849    gdb_58850               CC(C)C12NC1CC2=O       2.50299    1.452190    1.081090   3.5628   79.55 -0.2331 -0.0135  0.2196  1185.2759  0.169565 -403.129087 -403.119885 -403.118941 -403.163183  34.604 -1914.053052 -1926.054162 -1937.316066 -1779.200113
58850    gdb_58851               CC(C)C12OC1CC2=O       2.57150    1.453330    1.084910   2.6456   75.81 -0.2406 -0.0253  0.2153  1167.7185  0.156752 -423.013188 -423.004036 -423.003092 -423.047294  33.908 -1853.596325 -1864.740257 -1875.409165 -1725.487225
58851    gdb_58852               CC(O)C12CC1CC2=O       2.50146    1.481540    1.069270   2.4139   76.27 -0.2397 -0.0098  0.2299  1157.3348  0.157787 -423.020066 -423.011063 -423.010119 -423.053892  33.956 -1857.912332 -1869.149763 -1879.818671 -1729.627530
58852    gdb_58853               CC(O)C12CC1NC2=O       2.58110    1.466820    1.074630   2.9437   72.26 -0.2451  0.0075  0.2527  1134.0522  0.146858 -439.077601 -439.068819 -439.067875 -439.111080  33.132 -1745.411891 -1755.898821 -1765.974733 -1623.286717
58853    gdb_58854               CC(O)C12CC1OC2=N       2.60745    1.466170    1.073430   1.9400   72.99 -0.2602  0.0182  0.2784  1135.5661  0.146357 -439.054366 -439.045584 -439.044640 -439.087913  33.120 -1730.831719 -1741.318650 -1751.394562 -1608.749216
58854    gdb_58855               CC(O)C12CC1OC2=O       2.62873    1.465730    1.070200   3.5710   67.84 -0.2746 -0.0004  0.2742  1118.4326  0.134388 -458.957349 -458.948729 -458.947785 -458.990833  32.052 -1682.223617 -1691.923651 -1701.406567 -1566.839145
58855    gdb_58856               CC(O)C12CN1CC2=O       2.40206    1.515980    1.275080   2.0628   72.52 -0.2531 -0.0310  0.2221  1072.9939  0.146333 -439.056444 -439.047728 -439.046783 -439.090004  32.748 -1732.135683 -1742.664029 -1752.739314 -1610.061337
58856    gdb_58857               CC(O)C12NC1CC2=O       2.57992    1.488760    1.084910   3.2256   72.82 -0.2340 -0.0145  0.2195  1131.2128  0.146080 -439.056420 -439.047438 -439.046494 -439.090240  33.343 -1732.120623 -1742.482051 -1752.557963 -1610.209429
58857    gdb_58858               CC(O)C12OC1CC2=O       2.64042    1.475690    1.083350   1.7757   68.76 -0.2493 -0.0342  0.2151  1118.1973  0.133473 -458.938786 -458.930055 -458.929111 -458.972314  32.448 -1670.575168 -1680.205548 -1689.688464 -1555.218306
58858    gdb_58859               CN(C)C12CC1CC2=O       2.50895    1.534760    1.122520   3.1674   80.63 -0.2056 -0.0084  0.1972  1150.9319  0.169469 -403.120589 -403.111496 -403.110552 -403.154463  34.307 -1908.720481 -1920.789989 -1932.051893 -1773.728235
58859    gdb_58860               CN(C)C12CC1NC2=O       2.58381    1.528540    1.127190   3.6745   76.78 -0.2104  0.0098  0.2202  1127.4913  0.158687 -419.178053 -419.169233 -419.168289 -419.211444  33.398 -1796.175487 -1807.527124 -1818.196032 -1667.257528
58860    gdb_58861               CN(C)C12CC1OC2=N       2.60980    1.520010    1.129340   2.6857   77.44 -0.2129  0.0211  0.2341  1129.0948  0.158047 -419.154312 -419.145458 -419.144513 -419.187888  33.459 -1781.277795 -1792.608098 -1803.276378 -1652.475926
58861    gdb_58862               CN(C)C12CC1OC2=O       2.63137    1.505740    1.133090   4.4272   72.21 -0.2213  0.0032  0.2244  1112.4842  0.146010 -439.057758 -439.049012 -439.048068 -439.091507  32.446 -1732.960230 -1743.469751 -1753.545663 -1611.004483
58862    gdb_58863                CC(C)C12CC1CC2C       2.37938    1.355160    1.040690   0.3587   92.37 -0.2413  0.0794  0.3206  1311.3454  0.228191 -352.341674 -352.331658 -352.330714 -352.376218  38.891 -2332.048092 -2347.982428 -2362.209312 -2164.613003
58863    gdb_58864                CC(C)C12CC1CC2O       2.44079    1.380960    1.061140   1.3656   85.59 -0.2441  0.0741  0.3182  1252.3955  0.204647 -388.268662 -388.258874 -388.257930 -388.302990  37.655 -2149.899172 -2164.198847 -2177.239739 -1995.443479
58864    gdb_58865                CC(C)C12CC1OC2C       2.50530    1.333960    1.042150   1.8072   85.01 -0.2265  0.0737  0.3002  1273.4308  0.203929 -388.260686 -388.250887 -388.249942 -388.295133  37.476 -2144.894160 -2159.186933 -2172.227198 -1990.513141
58865    gdb_58866                CC(C)C12CN1CC2O       2.45703    1.413570    1.072080   1.7856   82.01 -0.2299  0.0625  0.2923  1224.3661  0.193062 -404.307525 -404.297829 -404.296884 -404.341861  36.789 -2025.681883 -2039.150109 -2051.597377 -1877.608584
58866    gdb_58867                CC(C)C12NC1CC2O       2.53150    1.390070    1.078470   2.6659   81.58 -0.2311  0.0651  0.2962  1220.5233  0.193775 -404.313207 -404.303774 -404.302830 -404.347220  36.402 -2029.247389 -2042.880650 -2055.328546 -1880.971405
58867    gdb_58868                CC(C)C12OC1CC2C       2.51029    1.393320    1.067960   1.7277   85.16 -0.2438  0.0775  0.3213  1254.7296  0.203867 -388.270599 -388.260725 -388.259780 -388.305165  37.512 -2151.114657 -2165.360367 -2178.400631 -1996.808312
58868    gdb_58869                CC(C)C12OC1CC2O       2.57860    1.416040    1.088640   1.8612   77.90 -0.2457  0.0750  0.3207  1196.2392  0.180800 -424.198407 -424.188962 -424.188017 -424.232516  35.853 -1969.480295 -1982.217472 -1994.071745 -1828.002115
58869    gdb_58870                CC(O)C12CC1CC2C       2.42306    1.364960    1.046090   1.2599   85.30 -0.2437  0.0713  0.3150  1261.0705  0.204661 -388.268065 -388.258279 -388.257335 -388.302380  37.699 -2149.524549 -2163.825480 -2176.866372 -1995.060699
58870    gdb_58871                CC(O)C12CC1CC2O       2.48552    1.389190    1.064380   1.3751   78.51 -0.2457  0.0698  0.3154  1203.7806  0.181116 -424.194774 -424.185199 -424.184255 -424.228956  36.466 -1967.200554 -1979.856156 -1991.711056 -1825.768183
58871    gdb_58872                CC(O)C12CC1OC2C       2.55878    1.341190    1.043770   2.2730   77.98 -0.2301  0.0676  0.2977  1225.1046  0.180408 -424.186168 -424.176605 -424.175661 -424.220389  36.276 -1961.800212 -1974.463344 -1986.318244 -1820.392314
58872    gdb_58873                CC(O)C12CN1CC2C       2.52681    1.283650    1.169760   1.6724   81.32 -0.2357  0.0814  0.3170  1219.7699  0.193649 -404.309289 -404.299860 -404.298916 -404.343276  36.370 -2026.788809 -2040.424580 -2052.872476 -1878.496510
58873    gdb_58874                CC(O)C12CN1CC2O       2.33914    1.423050    1.206210   2.3998   74.57 -0.2344  0.0540  0.2883  1142.2135  0.169629 -440.232433 -440.223023 -440.222078 -440.266665  35.423 -1842.227745 -1854.097705 -1865.358981 -1707.204123
58874    gdb_58875                CC(O)C12NC1CC2C       2.51937    1.395290    1.067680   2.4992   82.15 -0.2162  0.0638  0.2800  1224.9695  0.193272 -404.310472 -404.300798 -404.299854 -404.344590  36.929 -2027.531152 -2041.013183 -2053.461079 -1879.321057
58875    gdb_58876                CC(O)C12NC1CC2O       2.59760    1.417340    1.091680   2.6755   74.80 -0.2300  0.0621  0.2921  1163.9166  0.170353 -440.240290 -440.231088 -440.230144 -440.274017  35.139 -1847.158083 -1859.158565 -1870.420469 -1711.817569
58876    gdb_58877                CC(O)C12OC1CC2C       2.55302    1.420870    1.077590   1.8694   77.99 -0.2567  0.0748  0.3316  1199.2284  0.180843 -424.197799 -424.188440 -424.187495 -424.231579  35.885 -1969.098769 -1981.889913 -1993.744185 -1827.414140
58877    gdb_58878                CC(O)C12OC1CC2O       2.62880    1.434290    1.096090   1.0929   70.75 -0.2547  0.0683  0.3229  1144.0289  0.157639 -460.124544 -460.115537 -460.114593 -460.158122  34.338 -1786.797365 -1798.031658 -1808.700566 -1658.100916
58878    gdb_58879               CC(C)C12CC1CC=C2       3.02587    1.257550    1.080680   0.2211   90.41 -0.2229  0.0257  0.2486  1251.0004  0.206082 -351.162392 -351.153362 -351.152418 -351.195841  35.812 -2219.889644 -2234.665598 -2247.706490 -2065.138394
58879    gdb_58880               CC(C)C12CC1OC=N2       3.18823    1.317240    1.120490   1.2721   78.05 -0.2425  0.0175  0.2601  1159.7112  0.170907 -403.153003 -403.144452 -403.143508 -403.186117  33.084 -1929.060557 -1941.470175 -1952.732079 -1793.591404
58880    gdb_58881               CC(C)C12NC1CC=C2       3.11459    1.271670    1.089170   1.6579   86.75 -0.2254  0.0201  0.2455  1225.6367  0.194739 -367.202991 -367.194116 -367.193171 -367.236241  35.002 -2096.761710 -2110.745748 -2123.193017 -1948.262960
58881    gdb_58882               CC(C)C12OC1CC=C2       3.20449    1.296340    1.096300   1.6923   82.90 -0.2415  0.0065  0.2480  1200.9284  0.181952 -387.090290 -387.081495 -387.080551 -387.123477  34.319 -2038.311757 -2051.457443 -2063.312343 -1896.511038
58882    gdb_58883               CC(O)C12CC1CC=C2       3.11682    1.282620    1.076210   1.2295   83.41 -0.2260  0.0207  0.2467  1201.8871  0.182645 -387.089645 -387.080898 -387.079954 -387.122740  34.568 -2037.907014 -2051.082820 -2062.937720 -1896.048564
58883    gdb_58884               CC(O)C12CC1OC=N2       3.29510    1.337880    1.121860   1.2433   71.02 -0.2430  0.0133  0.2563  1110.1789  0.147334 -439.079576 -439.071197 -439.070252 -439.112545  31.940 -1746.651221 -1757.391038 -1767.466322 -1624.206018
58884    gdb_58885               CC(O)C12CN1CC=C2       2.92993    1.289850    1.226790   2.0464   79.46 -0.2203  0.0084  0.2287  1137.1325  0.170641 -403.126370 -403.117601 -403.116657 -403.159862  33.810 -1912.348110 -1924.620931 -1935.882835 -1777.116156
58885    gdb_58886               CC(O)C12NC1CC=C2       3.24829    1.311430    1.090190   2.3848   79.99 -0.2233  0.0183  0.2416  1170.4212  0.171251 -403.131569 -403.122930 -403.121985 -403.164533  33.765 -1915.610529 -1927.964927 -1939.226203 -1780.047250
58886    gdb_58887               CC(O)C12OC1CC=C2       3.31721    1.333630    1.090900   1.9962   75.82 -0.2510 -0.0036  0.2474  1148.7114  0.158788 -423.018883 -423.010546 -423.009602 -423.051587  32.699 -1857.169989 -1868.825341 -1879.494249 -1728.181121
58887    gdb_58888                CC(C)C12CC1CCC2       2.92671    1.217640    1.031040   0.2195   91.81 -0.2528  0.0818  0.3346  1316.1555  0.230256 -352.371447 -352.362086 -352.361142 -352.405347  37.214 -2350.730918 -2367.076272 -2381.303156 -2182.891713
58888    gdb_58889                CC(C)C12CC1CCO2       2.96320    1.288040    1.080110   1.1990   84.93 -0.2245  0.0826  0.3071  1245.6872  0.205917 -388.291595 -388.282402 -388.281458 -388.325294  35.875 -2164.289836 -2178.962879 -2192.003771 -2009.439440
58889    gdb_58890                CC(C)C12CC1COC2       3.02926    1.234150    1.043690   1.6603   84.80 -0.2466  0.0810  0.3277  1262.3408  0.206287 -388.291296 -388.282159 -388.281214 -388.325055  35.534 -2164.102211 -2178.810394 -2191.850659 -2009.289466
58890    gdb_58891                CC(C)C12CC1OCC2       3.03131    1.224820    1.042060   1.4882   84.35 -0.2235  0.0806  0.3041  1266.9591  0.206015 -388.286818 -388.277634 -388.276689 -388.320584  35.805 -2161.292226 -2175.970916 -2189.011181 -2006.483873
58891    gdb_58892                CC(C)C12CC1OCO2       3.07843    1.292160    1.090180   1.0611   77.49 -0.2266  0.0829  0.3096  1198.9815  0.181623 -424.209307 -424.200309 -424.199365 -424.242880  34.449 -1976.320143 -1989.337817 -2001.192717 -1834.505619
58892    gdb_58893                CC(C)C12CCCC1O2       2.92019    1.173160    1.145260   1.7163   84.50 -0.2505  0.0836  0.3341  1258.3330  0.206009 -388.304811 -388.295577 -388.294633 -388.338611  35.820 -2172.582995 -2187.230310 -2200.271202 -2017.795978
58893    gdb_58894                CC(C)C12COCC1N2       2.92878    1.188770    1.164020   1.2512   81.06 -0.2434  0.0800  0.3234  1220.5803  0.195012 -404.337268 -404.328226 -404.327281 -404.370957  34.670 -2044.345883 -2058.224500 -2070.671768 -1895.866586
58894    gdb_58895                CC(C)C12COCC1O2       2.97814    1.192660    1.160710   2.4572   77.69 -0.2506  0.0759  0.3265  1207.5951  0.181724 -424.218442 -424.209342 -424.208398 -424.252408  34.234 -1982.052437 -1995.006106 -2006.861006 -1840.484525
58895    gdb_58896                CC(O)C12CC1CCC2       3.00990    1.233530    1.036480   1.3280   84.81 -0.2547  0.0715  0.3262  1263.7682  0.206808 -388.299489 -388.290437 -388.289492 -388.332825  35.966 -2169.243392 -2184.004914 -2197.045178 -2014.165211
58896    gdb_58897                CC(O)C12CC1CCO2       3.04078    1.304300    1.085060   1.1756   77.85 -0.2280  0.0721  0.3001  1194.9152  0.182302 -424.218198 -424.209200 -424.208256 -424.251635  34.757 -1981.899325 -1994.916999 -2006.771899 -1839.999460
58897    gdb_58898                CC(O)C12CC1COC2       3.11703    1.245800    1.050550   1.3871   77.84 -0.2484  0.0678  0.3162  1210.8638  0.182764 -424.218521 -424.209672 -424.208727 -424.251826  34.309 -1982.102011 -1995.213184 -2007.067456 -1840.119314
58898    gdb_58899                CC(O)C12CC1OCC2       3.12618    1.238450    1.049280   2.5269   77.46 -0.2258  0.0678  0.2936  1215.0821  0.182453 -424.214434 -424.205514 -424.204569 -424.247811  34.603 -1979.537381 -1992.604001 -2004.458274 -1837.599866
58899    gdb_58900                CC(O)C12CC1OCO2       3.16811    1.306780    1.095140   1.7865   70.53 -0.2296  0.0679  0.2976  1148.9093  0.157963 -460.135299 -460.126462 -460.125517 -460.168751  33.344 -1793.546224 -1804.887194 -1815.555474 -1664.770709
58900    gdb_58901                CC(O)C12CCCC1N2       2.91933    1.183620    1.140210   2.2962   80.98 -0.2378  0.0717  0.3095  1228.7161  0.195278 -404.343641 -404.334537 -404.333593 -404.377322  35.297 -2048.344998 -2062.184709 -2074.632605 -1899.860681
58901    gdb_58902                CC(O)C12CCCC1O2       3.00834    1.186210    1.139040   1.4896   77.42 -0.2504  0.0698  0.3202  1212.2297  0.182342 -424.229264 -424.220197 -424.219253 -424.263002  34.720 -1988.843340 -2001.817716 -2013.672616 -1847.132355
58902    gdb_58903                CC(O)C12CN1CCC2       2.83733    1.207340    1.193780   2.1787   80.82 -0.2290  0.0710  0.3000  1202.2628  0.194984 -404.335880 -404.326814 -404.325869 -404.369525  35.233 -2043.474901 -2057.338457 -2069.785726 -1894.967993
58903    gdb_58904                CC(O)C12COCC1N2       3.02179    1.199810    1.159630   1.0960   74.02 -0.2447  0.0644  0.3091  1175.2665  0.171328 -440.261840 -440.252949 -440.252004 -440.295500  33.581 -1860.680902 -1872.876539 -1884.137816 -1725.298345
58904    gdb_58905                CC(O)C12COCC1O2       3.28443    1.270380    1.068030   2.3373   70.60 -0.2557  0.0718  0.3276  1165.5528  0.158434 -460.144448 -460.135722 -460.134778 -460.178156  32.813 -1799.287304 -1810.697927 -1821.366835 -1670.672431
58905    gdb_58906            CC(C)C12CC3C(C1)C23       3.06187    1.336170    1.199990   0.3126   88.24 -0.2415  0.0794  0.3208  1174.1638  0.206176 -351.114501 -351.105883 -351.104939 -351.147401  34.771 -2189.837610 -2204.872098 -2217.912990 -2034.741858
58906    gdb_58907            CC(C)C12CC3C(C1)N23       3.08237    1.380050    1.232270   1.5401   84.58 -0.2385  0.0744  0.3129  1137.7349  0.194901 -367.167538 -367.159046 -367.158102 -367.200355  33.749 -2074.514634 -2088.739008 -2101.186904 -1925.744172
58907    gdb_58908            CC(C)C12CC3C(O1)C23       3.14617    1.382220    1.241870   1.5348   80.90 -0.2262  0.0771  0.3034  1119.4416  0.181751 -387.032817 -387.024363 -387.023418 -387.065635  33.512 -2002.246932 -2015.606599 -2027.460871 -1860.214662
58908    gdb_58909              CC(C)C12CC3C1N3C2       3.14825    1.322540    1.199290   1.9635   84.21 -0.2306  0.0692  0.2998  1157.2488  0.194478 -367.152816 -367.144289 -367.143345 -367.185732  33.870 -2065.276446 -2079.478857 -2091.926753 -1916.568108
58909    gdb_58910            CC(O)C12CC3C(C1)C23       3.15320    1.340910    1.210010   1.1768   81.16 -0.2465  0.0694  0.3160  1126.6840  0.182513 -387.040436 -387.031989 -387.031045 -387.073237  33.642 -2007.027923 -2020.391982 -2032.246882 -1864.984986
58910    gdb_58911            CC(O)C12CC3C(C1)N23       3.16663    1.378780    1.236550   1.7480   77.45 -0.2438  0.0588  0.3025  1093.0272  0.171287 -403.091336 -403.083023 -403.082079 -403.124193  32.595 -1890.363960 -1902.922925 -1914.184829 -1754.733537
58911    gdb_58912            CC(O)C12CC3C(O1)C23       3.26535    1.416870    1.274830   2.2193   73.75 -0.2350  0.0644  0.2994  1058.2421  0.158411 -422.958459 -422.950318 -422.949374 -422.991091  32.105 -1819.253385 -1831.031729 -1841.700637 -1690.219337
58912    gdb_58913              CC(O)C12CC3C1N3C2       3.24657    1.328080    1.205400   2.0458   77.18 -0.2339  0.0612  0.2952  1110.5626  0.170869 -403.078084 -403.069731 -403.068787 -403.110915  32.729 -1882.048211 -1894.582075 -1905.843979 -1746.401473
58913    gdb_58914              CC(C)C12CC3C1CC23       2.71792    1.516790    1.192610   0.2549   89.57 -0.2768  0.0881  0.3649  1156.0898  0.205885 -351.088836 -351.080249 -351.079305 -351.121832  34.474 -2173.732592 -2188.786533 -2201.827425 -2018.697081
58914    gdb_58915              CC(C)C12CC3C1CN23       2.77405    1.554980    1.236380   1.6191   86.00 -0.2249  0.0843  0.3092  1117.1555  0.194252 -367.121824 -367.113357 -367.112413 -367.154765  33.726 -2045.828687 -2060.068749 -2072.516645 -1897.136037
58915    gdb_58916              CC(C)C12CC3C1OC23       2.77486    1.545930    1.199060   1.8214   81.67 -0.2275  0.0783  0.3057  1114.6214  0.181478 -387.003790 -386.995311 -386.994367 -387.036859  33.312 -1984.032228 -1997.376207 -2009.231107 -1842.157464
58916    gdb_58917              CC(C)C12CN3C1CC23       2.80349    1.495580    1.185010   2.0204   85.52 -0.2238  0.0775  0.3013  1142.4512  0.194111 -367.120906 -367.112375 -367.111431 -367.153932  33.787 -2045.252634 -2059.452535 -2071.900431 -1896.613322
58917    gdb_58918              CC(C)C12NC3C1NC23       2.78208    1.557530    1.210070   1.2334   82.11 -0.2211  0.0659  0.2870  1107.5759  0.182992 -383.160111 -383.151691 -383.150747 -383.193209  33.110 -1921.249953 -1934.630327 -1946.485227 -1779.033196
58918    gdb_58919              CC(C)C12NC3C1OC23       2.80812    1.558190    1.206470   1.4529   77.93 -0.2341  0.0572  0.2913  1092.2771  0.169908 -403.037848 -403.029460 -403.028516 -403.070956  32.664 -1856.799759 -1869.311660 -1880.573564 -1721.326840
58919    gdb_58920              CC(C)C12OC3C1CC23       2.77281    1.553370    1.222060   1.6330   81.72 -0.2274  0.0746  0.3020  1108.1574  0.181547 -387.007646 -386.999185 -386.998241 -387.040566  33.352 -1986.451903 -1999.807177 -2011.662077 -1844.483639
58920    gdb_58921              CC(C)C12OC3C1NC23       2.80152    1.568220    1.226410   1.0116   78.30 -0.2340  0.0589  0.2928  1086.7418  0.169765 -403.040264 -403.031809 -403.030865 -403.073405  32.770 -1858.315820 -1870.785679 -1882.047583 -1722.863610
58921    gdb_58922              CC(C)C12OC3C1OC23       2.82982    1.565070    1.220040   0.5738   74.28 -0.2415  0.0516  0.2930  1072.9615  0.156638 -422.916919 -422.908506 -422.907561 -422.950048  32.306 -1793.186661 -1804.794323 -1815.462603 -1664.464485
58922    gdb_58923              CC(O)C12CC3C1CC23       2.79793    1.543210    1.200930   1.3438   82.48 -0.2542  0.0729  0.3270  1106.5908  0.182460 -387.015048 -387.006712 -387.005768 -387.047863  33.226 -1991.096725 -2004.530437 -2016.385337 -1849.062573
58923    gdb_58924              CC(O)C12CC3C1OC23       2.88112    1.594920    1.224370   2.8774   74.53 -0.2442  0.0618  0.3060  1054.8577  0.158325 -422.931476 -422.923400 -422.922456 -422.964238  31.692 -1802.321310 -1814.140442 -1824.809350 -1673.368838
58924    gdb_58925              CC(O)C12CN3C1CC23       2.88733    1.518530    1.193750   1.7706   78.49 -0.2234  0.0634  0.2868  1093.2368  0.170604 -403.046382 -403.038070 -403.037126 -403.079277  32.592 -1862.154920 -1874.714513 -1885.976417 -1726.548343
58925    gdb_58926              CC(O)C12NC3C1NC23       2.88223    1.615000    1.235760   2.8223   75.17 -0.2357  0.0512  0.2869  1045.9744  0.159817 -419.087644 -419.079664 -419.078720 -419.120254  31.443 -1739.443025 -1751.321771 -1761.990679 -1610.034982
58926    gdb_58927              CC(O)C12NC3C1OC23       2.91446    1.607260    1.229810   2.0309   70.89 -0.2466  0.0406  0.2872  1033.4477  0.146612 -438.963107 -438.955079 -438.954135 -438.995755  31.192 -1673.565875 -1684.525948 -1694.601860 -1550.919241
58927    gdb_58928              CC(O)C12OC3C1CC23       2.85272    1.577750    1.229720   1.5657   74.71 -0.2331  0.0580  0.2912  1060.0285  0.157979 -422.931517 -422.923286 -422.922342 -422.964371  32.141 -1802.347038 -1814.068906 -1824.737814 -1673.452296
58928    gdb_58929              CC(O)C12OC3C1NC23       2.89877    1.628160    1.248110   2.7435   71.39 -0.2482  0.0419  0.2900  1026.4705  0.146510 -438.965131 -438.957072 -438.956128 -438.997963  31.202 -1674.835954 -1685.776573 -1695.852485 -1552.304781
58929    gdb_58930              CC(O)C12OC3C1OC23       2.89092    1.599680    1.262590   1.4146   67.18 -0.2547  0.0318  0.2865  1013.2678  0.133048 -458.839653 -458.831413 -458.830469 -458.873146  31.075 -1608.368318 -1618.306805 -1627.789721 -1492.989493
58930    gdb_58931              CN(C)C12CC3C1OC23       2.90542    1.604550    1.230520   1.7408   79.21 -0.2060  0.0791  0.2851  1071.1317  0.169806 -403.037374 -403.028988 -403.028044 -403.070322  32.487 -1856.502319 -1869.015476 -1880.277380 -1720.929000
58931    gdb_58932              CC(C)C12CC3CC1C23       3.24544    1.242000    1.148350   0.2897   88.85 -0.2386  0.0876  0.3262  1217.8123  0.206173 -351.114929 -351.106232 -351.105288 -351.148045  34.700 -2190.106184 -2205.091099 -2218.131991 -2035.145974
58932    gdb_58933              CC(C)C12CC3CC1N23       3.33153    1.361470    1.126800   1.5578   85.07 -0.2359  0.0855  0.3215  1176.2212  0.195046 -367.165464 -367.156963 -367.156019 -367.198545  33.636 -2073.213180 -2087.431906 -2099.879802 -1924.608381
58933    gdb_58934              CC(C)C12CC3CN1C23       3.27320    1.282440    1.175760   1.5088   85.25 -0.2317  0.0846  0.3164  1181.1161  0.194473 -367.155916 -367.147326 -367.146382 -367.189004  33.847 -2067.221724 -2081.384602 -2093.832498 -1918.621318
58934    gdb_58935              CC(C)C12CC3OC1C23       3.33861    1.238980    1.153450   1.8503   81.11 -0.2241  0.0794  0.3034  1177.1865  0.181813 -387.027774 -387.019273 -387.018329 -387.060829  33.368 -1999.082404 -2012.412578 -2024.267478 -1857.198854
58935    gdb_58936              CC(C)C12CN3CC1C23       3.33790    1.246180    1.148710   1.8489   84.90 -0.2188  0.0789  0.2976  1196.0699  0.194505 -367.141849 -367.133254 -367.132310 -367.174985  33.848 -2058.394555 -2072.554295 -2085.002191 -1909.824269
58936    gdb_58937              CC(C)C12OC3CC1C23       3.33215    1.304570    1.211360   1.5381   81.59 -0.2255  0.0833  0.3088  1149.3557  0.181793 -387.033177 -387.024628 -387.023684 -387.066270  33.418 -2002.472835 -2015.772889 -2027.627789 -1860.613131
58937    gdb_58938              CC(O)C12CC3CC1C23       3.34829    1.235370    1.156040   1.2646   81.67 -0.2437  0.0751  0.3188  1171.5038  0.182634 -387.039923 -387.031427 -387.030483 -387.072961  33.528 -2006.706011 -2020.039322 -2031.894222 -1864.811793
58938    gdb_58939              CC(O)C12CC3CC1N23       3.45305    1.388900    1.151660   2.2600   77.92 -0.2441  0.0757  0.3198  1116.1359  0.171962 -403.094228 -403.086211 -403.085267 -403.126595  32.011 -1892.178716 -1904.923424 -1916.185328 -1756.240814
58939    gdb_58940              CC(O)C12CC3CN1C23       3.36943    1.281810    1.178960   2.1312   77.98 -0.2367  0.0718  0.3084  1134.8741  0.170914 -403.079890 -403.071510 -403.070566 -403.112892  32.677 -1883.181492 -1895.698414 -1906.960318 -1747.642058
58940    gdb_58941              CC(O)C12CC3OC1C23       3.44686    1.230290    1.159340   0.9395   74.06 -0.2300  0.0699  0.2999  1131.9127  0.158235 -422.952431 -422.944113 -422.943169 -422.985474  32.207 -1815.470761 -1827.138036 -1837.806944 -1686.694619
58941    gdb_58942              CC(O)C12CN3CC1C23       3.44941    1.237170    1.156470   1.9120   77.80 -0.2247  0.0668  0.2915  1150.6127  0.170876 -403.066242 -403.057816 -403.056872 -403.099340  32.723 -1874.617249 -1887.105306 -1898.367210 -1739.138056
58942    gdb_58943              CC(O)C12OC3CC1C23       3.43655    1.311920    1.225490   2.0477   74.33 -0.2372  0.0741  0.3113  1097.9463  0.158550 -422.958680 -422.950485 -422.949540 -422.991445  32.011 -1819.392064 -1831.136523 -1841.804803 -1690.441475
58943    gdb_58944                CC(C)C12CCC1C2C       2.40566    1.293340    1.057800   0.2168   92.63 -0.2397  0.0795  0.3192  1320.6482  0.228337 -352.341188 -352.331113 -352.330168 -352.375723  38.866 -2331.743123 -2347.640436 -2361.866692 -2164.302386
58944    gdb_58945                CC(C)C12CCC1C2O       2.49514    1.295480    1.079050   1.2799   85.40 -0.2389  0.0755  0.3145  1263.1216  0.204763 -388.266795 -388.256979 -388.256035 -388.301149  37.615 -2148.727613 -2163.009718 -2176.050610 -1994.288235
58945    gdb_58946                CC(C)C12COC1C2C       2.50838    1.288110    1.055410   1.8296   85.22 -0.2275  0.0716  0.2991  1283.1421  0.204220 -388.256537 -388.246650 -388.245706 -388.291220  37.289 -2142.290626 -2156.528177 -2169.569069 -1988.057699
58946    gdb_58947                CC(C)C12COC1C2O       2.64182    1.272970    1.071010   1.8696   77.60 -0.2323  0.0577  0.2901  1230.2288  0.180980 -424.180638 -424.171217 -424.170273 -424.214785  35.706 -1958.330087 -1971.082325 -1982.937225 -1816.875753
58947    gdb_58948                CC(C)C12OCC1C2C       2.51101    1.351560    1.113770   1.4378   85.59 -0.2282  0.0730  0.3012  1247.5311  0.204226 -388.262360 -388.252486 -388.251542 -388.296778  37.348 -2145.944611 -2160.190320 -2173.231212 -1991.545394
58948    gdb_58949                CC(C)C12OCC1C2O       2.59380    1.360470    1.133530   1.7388   77.86 -0.2320  0.0590  0.2909  1189.1701  0.180941 -424.186543 -424.177112 -424.176168 -424.220548  35.790 -1962.035528 -1974.781491 -1986.636391 -1820.492088
58949    gdb_58950                CC(O)C12CCC1C2C       2.46634    1.307670    1.071620   1.4162   86.00 -0.2409  0.0734  0.3144  1266.8660  0.204845 -388.267415 -388.257596 -388.256651 -388.301685  37.623 -2149.116669 -2163.396891 -2176.437155 -1994.624580
58950    gdb_58951                CC(O)C12CCC1C2O       2.55021    1.296520    1.082500   0.9975   78.33 -0.2426  0.0672  0.3097  1216.3646  0.181168 -424.192187 -424.182554 -424.181609 -424.226427  36.483 -1965.577189 -1978.196395 -1990.050667 -1824.181213
58951    gdb_58952                CC(O)C12CCC1N2C       2.53233    1.356330    1.100700   0.9789   82.68 -0.2310  0.0735  0.3045  1222.3427  0.192700 -404.302849 -404.293114 -404.292169 -404.337161  36.907 -2022.747651 -2036.191404 -2048.638672 -1874.659292
58952    gdb_58953                CC(O)C12CCN1C2C       2.59160    1.322220    1.080250   2.2826   82.11 -0.2209  0.0697  0.2906  1237.4924  0.193037 -404.306350 -404.296608 -404.295663 -404.340611  36.895 -2024.944560 -2038.383920 -2050.831189 -1876.824198
58953    gdb_58954                CC(O)C12COC1C2C       2.57040    1.281690    1.061890   2.0952   78.17 -0.2318  0.0602  0.2920  1236.9595  0.180567 -424.181487 -424.171766 -424.170822 -424.216083  36.169 -1958.862842 -1971.426828 -1983.281728 -1817.690260
58954    gdb_58955                CC(O)C12COC1C2O       2.71878    1.284150    1.084170   2.5160   70.95 -0.2341  0.0594  0.2935  1177.3484  0.157419 -460.106026 -460.096851 -460.095907 -460.139963  34.462 -1775.177153 -1786.306025 -1796.974933 -1646.705980
58955    gdb_58956                CC(O)C12OCC1C2C       2.55707    1.375900    1.118610   1.7459   78.35 -0.2397  0.0660  0.3057  1195.5660  0.180889 -424.188934 -424.179393 -424.178449 -424.223086  35.951 -1963.535902 -1976.212839 -1988.067739 -1822.084706
58956    gdb_58957                CC(O)C12OCC1C2O       2.64731    1.377590    1.138770   0.5570   70.74 -0.2399  0.0496  0.2896  1139.0072  0.157661 -460.112102 -460.103007 -460.102063 -460.145815  34.393 -1778.989898 -1790.168970 -1800.837878 -1650.378163
58957    gdb_58958                CN(C)C12COC1C2O       2.71277    1.346990    1.103650   1.9592   74.92 -0.2110  0.0568  0.2678  1177.4587  0.169331 -440.212013 -440.202769 -440.201825 -440.245746  34.788 -1829.414011 -1841.388137 -1852.650041 -1694.077262
58958    gdb_58959                CC(C)C12CCC1CC2       2.45093    1.360450    1.164340   0.1594   91.52 -0.2555  0.0751  0.3306  1247.2287  0.228966 -352.341842 -352.332189 -352.331245 -352.376884  37.450 -2332.153514 -2348.315636 -2362.542520 -2165.030924
58959    gdb_58960                CC(C)C12CCC1CO2       2.52061    1.400320    1.200990   1.5463   84.64 -0.2360  0.0737  0.3097  1192.8770  0.205216 -388.269618 -388.260283 -388.259339 -388.303615  35.859 -2150.499071 -2165.083008 -2178.123900 -1995.835673
58960    gdb_58961                CC(C)C12CCC1OC2       2.55140    1.349900    1.167740   1.8795   84.32 -0.2377  0.0640  0.3016  1207.0713  0.205191 -388.264914 -388.255571 -388.254627 -388.298972  35.772 -2147.547269 -2162.126185 -2175.167077 -1992.922148
58961    gdb_58962                CC(C)C12COC1CO2       2.62148    1.403580    1.198790   1.5541   77.60 -0.2435  0.0572  0.3008  1153.5059  0.181420 -424.189247 -424.180211 -424.179267 -424.222977  34.149 -1963.732312 -1976.726141 -1988.581041 -1822.016307
58962    gdb_58963                CC(O)C12CCC1CC2       2.50849    1.367620    1.174600   1.3285   84.56 -0.2513  0.0649  0.3162  1200.6911  0.205239 -388.268752 -388.259211 -388.258267 -388.304919  36.373 -2149.955648 -2164.410318 -2177.451210 -1996.653944
58963    gdb_58964                CC(O)C12CCC1CO2       2.58212    1.418620    1.203120   1.0724   77.63 -0.2369  0.0653  0.3022  1146.1445  0.181509 -424.195006 -424.185822 -424.184878 -424.228950  34.787 -1967.346137 -1980.247094 -1992.101994 -1825.764418
58964    gdb_58965                CC(O)C12CCC1OC2       2.63478    1.382770    1.177400   2.6898   77.81 -0.2373  0.0601  0.2974  1154.0090  0.181660 -424.191686 -424.182561 -424.181616 -424.225566  34.555 -1965.262807 -1978.200787 -1990.055060 -1823.640928
58965    gdb_58966                CC(O)C12CNC1CO2       2.65191    1.433180    1.211730   2.3408   74.47 -0.2195  0.0681  0.2876  1118.7302  0.170309 -440.232523 -440.223515 -440.222571 -440.266178  34.041 -1842.284220 -1854.406439 -1865.668343 -1706.898526
58966    gdb_58967                CC(O)C12COC1CN2       2.66639    1.394780    1.187740   2.0366   74.18 -0.2241  0.0518  0.2759  1131.8942  0.170354 -440.231830 -440.222846 -440.221902 -440.265512  33.929 -1841.849357 -1853.986636 -1865.248540 -1706.480605
58967    gdb_58968                CC(O)C12COC1CO2       2.68825    1.416230    1.205730   1.0983   70.62 -0.2463  0.0516  0.2980  1106.5119  0.157708 -460.113716 -460.104853 -460.103909 -460.147333  33.055 -1780.002697 -1791.327352 -1801.996260 -1651.330722
58968    gdb_58969               CC1=C(CCC1)C(C)C       2.20997    1.214910    0.971100   0.1805   96.62 -0.2147  0.0383  0.2531  1413.0298  0.228564 -352.392297 -352.381839 -352.380895 -352.427791  39.148 -2363.814480 -2379.471457 -2393.698341 -2196.975525
58969    gdb_58970               CC1=C(COC1)C(C)C       2.26060    1.221460    0.975430   1.9792   89.57 -0.2187  0.0287  0.2474  1368.0303  0.204362 -388.309847 -388.299444 -388.298500 -388.345807  37.578 -2175.743130 -2189.656887 -2202.697780 -2022.311532
58970    gdb_58971               CC(O)C1=C(C)CCC1       2.25259    1.228910    0.966090   1.4597   89.11 -0.2216  0.0307  0.2522  1365.2476  0.204874 -388.316883 -388.306616 -388.305672 -388.352218  38.044 -2180.158284 -2194.157382 -2207.198274 -2026.334493
58971    gdb_58972               CC(O)C1=C(C)COC1       2.31083    1.256770    0.973610   3.0826   82.50 -0.2195  0.0229  0.2425  1313.4346  0.180670 -424.234087 -424.223957 -424.223013 -424.269569  36.399 -1991.869816 -2004.177150 -2016.032050 -1851.253206
58972    gdb_58973              CC(C)C1=CC(=O)CC1       3.49824    0.919410    0.874280   4.2309   87.54 -0.2294 -0.0355  0.1939  1441.9160  0.182018 -387.145158 -387.135623 -387.134679 -387.180347  35.076 -2072.741921 -2085.423250 -2097.278150 -1932.197475
58973    gdb_58974              CC(C)C1=CC(=O)NC1       3.73792    0.918690    0.883170   4.7237   82.92 -0.2365 -0.0190  0.2175  1412.6270  0.170736 -403.210133 -403.200542 -403.199598 -403.245653  34.748 -1964.910147 -1976.667155 -1987.929059 -1830.950780
58974    gdb_58975     CC([NH3+])C1=CC(=O)O[CH-]1       3.90169    0.986740    0.829540   4.9624   74.10 -0.2376 -0.0092  0.2283  1370.4554  0.147546 -439.126456 -439.117668 -439.116724 -439.160201  32.859 -1776.068843 -1786.552008 -1796.627920 -1654.110586
58975    gdb_58976              CC(O)C1=CC(=N)OC1       3.63265    1.022570    0.838600   2.6929   77.98 -0.2439 -0.0323  0.2116  1357.5939  0.147624 -439.110098 -439.101322 -439.100378 -439.143967  32.659 -1765.804051 -1776.294746 -1786.370658 -1643.923605
58976    gdb_58977              CC(O)C1=CC(=O)CC1       3.61959    0.953230    0.860980   4.6715   80.26 -0.2307 -0.0383  0.1924  1383.5830  0.158246 -423.069009 -423.059742 -423.058798 -423.103755  33.919 -1888.624505 -1899.696274 -1910.365182 -1760.917011
58977    gdb_58978              CC(O)C1=CC(=O)NC1       3.57578    1.014390    0.831250   3.2344   75.28 -0.2412 -0.0291  0.2121  1359.1899  0.147490 -439.134942 -439.125856 -439.124912 -439.169305  33.339 -1781.393885 -1791.690052 -1801.765964 -1659.823428
58978    gdb_58979              CN(C)C1=CC(=N)OC1       3.79467    1.061620    0.845960   5.7490   85.74 -0.2019  0.0029  0.2048  1359.5313  0.159718 -419.227593 -419.218463 -419.217519 -419.261590  33.230 -1827.262282 -1838.419392 -1849.088300 -1698.724594
58979    gdb_58980              CN(C)C1=CC(=O)CC1       3.50762    1.051510    0.827410   6.3156   88.42 -0.2070 -0.0056  0.2013  1394.5422  0.171137 -403.192543 -403.183093 -403.182149 -403.227218  34.083 -1953.872263 -1965.717751 -1976.979655 -1819.382652
58980    gdb_58981              CN(C)C1=CC(=O)NC1       3.73518    1.056410    0.838750   6.2795   82.77 -0.2052  0.0041  0.2093  1359.2144  0.159710 -419.252150 -419.242778 -419.241834 -419.286435  33.822 -1842.672021 -1853.677274 -1864.346182 -1714.315055
58981    gdb_58982      C[NH+](C)C1=CC(=O)O[CH-]1       3.99002    1.014950    0.874240  13.4232   78.52 -0.1282  0.0019  0.1301  1325.6611  0.147200 -439.040257 -439.031182 -439.030238 -439.074152  33.751 -1721.978195 -1732.281265 -1742.357177 -1600.114065
58982    gdb_58983               CC(C)C1=CC(C)CC1       3.23348    0.891910    0.853830   0.2331   96.20 -0.2243  0.0336  0.2579  1570.3182  0.228652 -352.388631 -352.378331 -352.377386 -352.423958  38.936 -2361.514032 -2377.270156 -2391.496412 -2194.570283
58983    gdb_58984               CC(C)C1=CC(C)OC1       3.35623    0.921410    0.884710   1.7529   89.20 -0.2244  0.0241  0.2485  1493.3022  0.204402 -388.309932 -388.299748 -388.298803 -388.345600  37.460 -2175.796469 -2189.847650 -2202.887915 -2022.181638
58984    gdb_58985               CC(C)C1=CC(O)CC1       3.14151    0.933440    0.889500   2.1166   88.30 -0.2392  0.0181  0.2573  1470.0607  0.205410 -388.313491 -388.303449 -388.302505 -388.348872  37.622 -2178.029773 -2192.170061 -2205.210953 -2024.234847
58985    gdb_58986               CC(C)C1=NC(C)CO1       2.98243    1.077460    0.933580   1.1075   83.84 -0.2394  0.0305  0.2700  1396.3581  0.193692 -404.387608 -404.377644 -404.376700 -404.423225  36.195 -2075.934686 -2089.234740 -2101.682636 -1928.665227
58986    gdb_58987               CC(O)C1=CC(C)CC1       3.35377    0.887450    0.847770   1.6196   88.82 -0.2323  0.0253  0.2576  1527.2847  0.205052 -388.312683 -388.302572 -388.301628 -388.347915  37.798 -2177.522746 -2191.619736 -2204.660628 -2023.634321
58987    gdb_58988               CC(O)C1=CC(C)OC1       3.53558    0.918740    0.889720   2.8457   82.25 -0.2248  0.0175  0.2423  1443.1044  0.180768 -424.233816 -424.223895 -424.222951 -424.269099  36.260 -1991.699761 -2004.138244 -2015.993144 -1850.958277
58988    gdb_58989               CC(O)C1=CC(O)CC1       3.28662    0.923740    0.900840   2.8629   81.35 -0.2421  0.0130  0.2551  1420.3952  0.181745 -424.237757 -424.227957 -424.227013 -424.272896  36.429 -1994.172774 -2006.687186 -2018.542086 -1853.340929
58989    gdb_58990               CC(O)C1=NC(C)CO1       3.53813    0.979060    0.945000   2.5251   76.73 -0.2490  0.0205  0.2695  1371.6821  0.170268 -440.310288 -440.300635 -440.299690 -440.345410  34.949 -1891.082458 -1902.799933 -1914.061210 -1756.617319
58990    gdb_58991               CC(C)C1=CC2CC1C2       3.15166    1.169350    1.102230   0.2081   91.36 -0.2124  0.0242  0.2365  1267.6882  0.206683 -351.134119 -351.125356 -351.124412 -351.167538  34.725 -2202.148082 -2217.091581 -2230.132473 -2047.378007
58991    gdb_58992               CC(C)C1=CC2CC1O2       3.23480    1.176390    1.109430   1.8996   83.47 -0.2241  0.0092  0.2333  1227.4223  0.182476 -387.049976 -387.041376 -387.040432 -387.083418  33.425 -2013.014359 -2026.282409 -2038.137309 -1871.373655
58992    gdb_58993               CC(O)C1=CC2CC1C2       3.26560    1.177010    1.114370   1.3550   84.48 -0.2171  0.0170  0.2341  1216.5503  0.183199 -387.057775 -387.049284 -387.048339 -387.090994  33.444 -2017.908302 -2031.244750 -2043.099023 -1876.127663
58993    gdb_58994               CC(O)C1=CC2CC1O2       3.47895    1.170190    1.038850   0.5018   76.25 -0.2304  0.0027  0.2331  1207.8409  0.158960 -422.974565 -422.966271 -422.965327 -423.007708  32.139 -1829.360045 -1841.042380 -1851.711288 -1700.646654
58994    gdb_58995               CC(C)C1=CC2CC2C1       3.44473    1.015390    1.002450   0.2194   91.68 -0.2156  0.0287  0.2442  1363.4578  0.206379 -351.165634 -351.156561 -351.155617 -351.199413  35.587 -2221.924028 -2236.672999 -2249.713891 -2067.379856
58995    gdb_58996               CC(C)C1=CC2NC2C1       3.49751    1.016350    1.008750   1.3343   88.21 -0.2220  0.0214  0.2434  1339.4883  0.194940 -367.204563 -367.195596 -367.194652 -367.238332  34.806 -2097.748154 -2111.674462 -2124.122358 -1949.575082
58996    gdb_58997               CC(C)C1=CC2OC2C1       3.51932    1.020030    1.012380   2.0302   83.91 -0.2341  0.0076  0.2417  1315.6362  0.182113 -387.088570 -387.079693 -387.078749 -387.122312  34.100 -2037.232441 -2050.326672 -2062.181572 -1895.779990
58997    gdb_58998               CC(C)C1=NC2CC2O1       3.55451    1.184630    1.043730   1.1223   79.36 -0.2374  0.0234  0.2608  1236.0090  0.171056 -403.159743 -403.151101 -403.150157 -403.193325  32.927 -1933.289968 -1945.642483 -1956.904387 -1798.114489
58998    gdb_58999               CC(O)C1=CC2CC2C1       3.61770    1.024150    1.001760   1.3565   84.85 -0.2198  0.0222  0.2420  1314.5977  0.182696 -387.089821 -387.080947 -387.080003 -387.123535  34.418 -2038.017455 -2051.113568 -2062.968468 -1896.547434
58999    gdb_59000               CC(O)C1=CC2CN2C1       3.75292    1.081010    0.923550   2.0273   80.82 -0.2181  0.0055  0.2236  1305.8590  0.171279 -403.126613 -403.118022 -403.117077 -403.159952  33.306 -1912.500595 -1924.885113 -1936.146389 -1777.172631
59000    gdb_59001               CC(O)C1=CC2NC2C1       3.73098    1.083140    0.913860   0.6429   81.09 -0.2249  0.0137  0.2386  1312.6440  0.171390 -403.128662 -403.120023 -403.119079 -403.161992  33.560 -1913.786361 -1926.140758 -1937.402662 -1778.452750
59001    gdb_59002               CC(O)C1=CC2OC2C1       3.73524    1.076520    0.915620   2.1347   76.57 -0.2437 -0.0043  0.2395  1291.4713  0.158709 -423.013590 -423.005072 -423.004128 -423.046925  32.766 -1853.848584 -1865.390357 -1876.059265 -1725.255674
59002    gdb_59003               CC(O)C1=NC2CC2N1       3.85699    1.153900    0.965500   1.8243   76.34 -0.2117  0.0246  0.2364  1246.3880  0.159784 -419.204606 -419.195994 -419.195049 -419.237945  33.214 -1812.837733 -1824.319893 -1834.988173 -1683.887144
59003    gdb_59004               CC(O)C1=NC2CC2O1       3.65628    1.201600    1.049100   2.9109   72.23 -0.2515  0.0114  0.2629  1180.3083  0.147477 -439.085295 -439.076944 -439.076000 -439.118558  31.603 -1750.239945 -1760.997332 -1771.073244 -1627.979229
59004    gdb_59005              CC(C)C1=CCC(=O)C1       3.24267    0.952180    0.885550   2.9072   85.42 -0.2382 -0.0140  0.2242  1427.2916  0.181040 -387.136708 -387.127137 -387.126193 -387.171812  35.469 -2067.439470 -2080.098209 -2091.953109 -1926.841686
59005    gdb_59006              CC(C)C1=CCC(=O)N1       3.16549    1.021440    0.934230   3.7747   82.18 -0.2095  0.0049  0.2144  1359.2197  0.170385 -403.210985 -403.201596 -403.200652 -403.245315  35.048 -1965.444784 -1977.328550 -1988.590454 -1830.738682
59006    gdb_59007              CC(C)C1=CNC(=O)C1       3.48585    0.939050    0.886000   3.4740   82.67 -0.2074  0.0028  0.2101  1407.3615  0.170307 -403.207971 -403.198530 -403.197586 -403.242550  35.085 -1963.553472 -1975.404607 -1986.666511 -1829.003620
59007    gdb_59008              CC(C)C1=NCC(=N)N1       3.66022    1.035900    0.874320   3.7542   82.92 -0.2258  0.0032  0.2289  1377.6716  0.171217 -399.370244 -399.360812 -399.359868 -399.404822  34.841 -1904.506130 -1916.362285 -1927.624189 -1769.595460
59008    gdb_59009              CC(C)C1=NCC(=O)N1       3.67219    1.037530    0.874220   3.1803   77.53 -0.2421 -0.0087  0.2334  1353.3879  0.159260 -419.274681 -419.265555 -419.264611 -419.308891  33.642 -1856.810426 -1867.970046 -1878.638954 -1728.406397
59009    gdb_59010              CC(C)C1=NCC(=O)O1       3.63317    1.086460    0.897570   2.3391   73.50 -0.2683 -0.0199  0.2484  1309.6768  0.146866 -439.153010 -439.144161 -439.143216 -439.187000  32.280 -1792.731717 -1803.176604 -1813.251889 -1670.927200
59010    gdb_59011              CC(O)C1=CCC(=O)C1       3.34400    0.956570    0.879510   2.3447   78.06 -0.2425 -0.0183  0.2242  1380.1980  0.157419 -423.060290 -423.050962 -423.050018 -423.095095  34.314 -1883.153254 -1894.186745 -1904.855653 -1755.482783
59011    gdb_59012              CC(O)C1=CCC(=O)N1       3.27758    1.021030    0.924010   2.4826   74.92 -0.2192 -0.0059  0.2133  1316.4108  0.146513 -439.132331 -439.123043 -439.122098 -439.166708  34.015 -1779.755459 -1789.924869 -1800.000154 -1658.193788
59012    gdb_59013              CC(O)C1=CNC(=O)C1       3.61630    0.950130    0.888820   4.2815   75.84 -0.2121 -0.0008  0.2113  1353.0529  0.146822 -439.132298 -439.123186 -439.122242 -439.166452  33.758 -1779.734751 -1790.014603 -1800.090515 -1658.033145
59013    gdb_59014              CC(O)C1=NCC(=N)N1       3.62959    1.087500    0.866010   2.9353   75.60 -0.2277 -0.0046  0.2231  1320.8474  0.148013 -435.295832 -435.286872 -435.285928 -435.329850  33.277 -1721.478698 -1731.853304 -1741.929216 -1599.331561
59014    gdb_59015              CC(O)C1=NCC(=O)N1       3.65145    1.085970    0.865660   2.8899   70.23 -0.2448 -0.0158  0.2290  1298.4311  0.135914 -455.199732 -455.191009 -455.190065 -455.233530  32.178 -1673.446021 -1683.080794 -1692.563710 -1557.898397
59015    gdb_59016              CC(O)C1=NCC(=O)O1       3.31405    1.102350    0.991930   1.6155   66.31 -0.2735 -0.0284  0.2451  1223.0181  0.123315 -475.074496 -475.065930 -475.064986 -475.108209  31.041 -1607.130243 -1615.974982 -1624.864902 -1498.266844
59016    gdb_59017              CN(C)C1=NCC(=O)N1       3.74359    1.116760    0.876880   4.3913   76.41 -0.2172  0.0080  0.2252  1302.2435  0.147891 -435.316955 -435.307673 -435.306729 -435.351569  32.877 -1734.733570 -1744.906119 -1754.982031 -1612.960429
59017    gdb_59018               CC(C)C1=CCC(C)C1       3.04399    0.917840    0.857100   0.1745   95.57 -0.2237  0.0349  0.2586  1558.8870  0.228640 -352.388598 -352.378361 -352.377417 -352.423790  38.890 -2361.493325 -2377.288981 -2391.515865 -2194.464861
59018    gdb_59019               CC(C)C1=CCC(O)C1       2.90938    1.006350    0.931330   1.1621   88.34 -0.2274  0.0344  0.2618  1422.6380  0.205120 -388.312593 -388.302653 -388.301709 -388.347613  37.568 -2177.466270 -2191.670564 -2204.711456 -2023.444814
59019    gdb_59020               CC(C)C1=NCC(C)O1       3.13502    1.107900    0.912200   1.4412   83.42 -0.2384  0.0326  0.2710  1387.8705  0.193619 -404.389812 -404.379900 -404.378956 -404.425384  36.190 -2077.317716 -2090.650400 -2103.098296 -1930.020019
59020    gdb_59021               CC(O)C1=CCC(C)C1       3.13532    0.923980    0.850290   1.5828   88.15 -0.2309  0.0262  0.2571  1510.4875  0.205117 -388.312609 -388.302589 -388.301645 -388.347605  37.720 -2177.476310 -2191.630403 -2204.671295 -2023.439794
59021    gdb_59022               CC(O)C1=CCC(O)C1       3.07446    1.016560    0.906570   2.0509   81.42 -0.2320  0.0277  0.2597  1384.4362  0.181350 -424.236227 -424.226485 -424.225540 -424.271144  36.431 -1993.212685 -2005.763493 -2017.617765 -1852.241533
59022    gdb_59023               CC(O)C1=NCC(C)O1       3.22209    1.112830    0.914100   3.3215   76.34 -0.2527  0.0211  0.2739  1334.0585  0.170213 -440.316110 -440.306548 -440.305604 -440.351214  34.779 -1894.735815 -1906.510394 -1917.772298 -1760.259381
59023    gdb_59024               CC(C)C1=CCC2CC12       2.91617    1.173080    1.054900   0.1866   91.51 -0.2167  0.0301  0.2468  1299.9932  0.206397 -351.166209 -351.157125 -351.156181 -351.199912  35.577 -2222.284845 -2237.026914 -2250.067806 -2067.692983
59024    gdb_59025               CC(C)C1=CCC2NC12       2.97767    1.173820    1.058790   1.4078   88.19 -0.2236  0.0230  0.2467  1279.6225  0.194950 -367.204928 -367.195947 -367.195003 -367.238628  34.787 -2097.977195 -2111.894717 -2124.342613 -1949.760824
59025    gdb_59026               CC(C)C1=CCC2OC12       3.03155    1.172090    1.063380   1.7689   84.17 -0.2340  0.0096  0.2437  1260.6807  0.182154 -387.088684 -387.079795 -387.078851 -387.122319  34.063 -2037.303977 -2050.390678 -2062.245578 -1895.784383
59026    gdb_59027               CC(O)C1=CCC2CC12       3.00350    1.182110    1.055960   1.7147   84.25 -0.2262  0.0192  0.2455  1251.8309  0.182614 -387.090647 -387.081666 -387.080722 -387.124398  34.560 -2038.535778 -2051.564747 -2063.419647 -1897.088974
59027    gdb_59028               CC(O)C1=CCC2NC12       3.10395    1.198050    1.055460   1.8982   81.03 -0.2319  0.0107  0.2426  1226.9020  0.171580 -403.131587 -403.122907 -403.121963 -403.165046  33.425 -1915.621825 -1927.950494 -1939.212398 -1780.369162
59028    gdb_59029               CC(O)C1=CCC2OC12       3.12529    1.164410    1.065930   2.6295   76.93 -0.2440 -0.0026  0.2414  1217.7890  0.158179 -423.011948 -423.003071 -423.002127 -423.046015  33.119 -1852.818214 -1864.134711 -1874.803619 -1724.684641
59029    gdb_59030               CC(O)C1=CCN2CC12       3.11879    1.176620    1.062860   0.4211   80.72 -0.2208  0.0094  0.2302  1227.9673  0.170881 -403.125624 -403.116792 -403.115847 -403.159359  33.578 -1911.879988 -1924.113276 -1935.374553 -1776.800519
59030    gdb_59031               CC(O)C1=NCC2CN12       3.15195    1.357150    1.045280   3.2487   76.11 -0.2503 -0.0012  0.2491  1166.2752  0.159956 -419.195523 -419.187084 -419.186140 -419.228657  32.153 -1807.138069 -1818.728787 -1829.397695 -1678.058840
59031    gdb_59032                CC(C)C1=CCCC1=O       2.63484    1.255940    1.056970   3.0978   86.14 -0.2337 -0.0387  0.1950  1265.0262  0.182233 -387.145519 -387.136152 -387.135208 -387.179789  34.970 -2072.968451 -2085.755202 -2097.610102 -1931.847325
59032    gdb_59033                CC(C)C1=CCNC1=O       2.68220    1.292750    1.083720   3.7191   82.45 -0.2401 -0.0191  0.2210  1219.7871  0.171274 -403.212277 -403.203018 -403.202073 -403.246269  34.491 -1966.255526 -1978.220867 -1989.482144 -1831.337326
59033    gdb_59034                CC(C)C1=CCOC1=N       2.70092    1.279540    1.077740   2.8639   83.95 -0.2421 -0.0236  0.2185  1224.4727  0.171387 -403.186493 -403.177541 -403.176597 -403.220022  33.831 -1950.075834 -1962.233821 -1973.495725 -1814.867097
59034    gdb_59035                CC(C)C1=CCOC1=O       2.73518    1.290710    1.091190   4.2579   78.42 -0.2651 -0.0369  0.2282  1199.1625  0.159210 -423.089137 -423.080319 -423.079375 -423.122661  32.856 -1901.255006 -1912.608526 -1923.277434 -1772.780696
59035    gdb_59036                CC(O)C1=CCCC1=O       2.72498    1.296740    1.055710   3.9689   78.86 -0.2471 -0.0504  0.1967  1209.0453  0.159076 -423.073171 -423.064296 -423.063352 -423.107040  33.185 -1891.236197 -1902.553950 -1913.222858 -1762.978378
59036    gdb_59037                CC(O)C1=CCNC1=O       2.78194    1.337000    1.084910   4.7894   75.06 -0.2536 -0.0300  0.2236  1162.6995  0.148232 -439.140389 -439.131697 -439.130753 -439.173846  32.591 -1784.811926 -1795.355332 -1805.431244 -1662.672947
59037    gdb_59038                CC(O)C1=CCOC1=N       2.79883    1.326860    1.078670   3.6823   76.62 -0.2521 -0.0340  0.2180  1165.8120  0.148249 -439.115395 -439.106957 -439.106013 -439.148517  31.993 -1769.127966 -1779.830760 -1789.906672 -1646.778771
59038    gdb_59039                CC(O)C1=CCOC1=O       2.83503    1.332240    1.092430   4.4912   71.11 -0.2687 -0.0474  0.2213  1143.0815  0.135989 -459.015911 -459.007560 -459.006616 -459.049097  31.125 -1718.971799 -1728.840633 -1738.323549 -1603.400329
59039    gdb_59040                CN(C)C1=NCCC1=O       2.61275    1.467410    0.968720   0.7147   81.45 -0.2163 -0.0516  0.1647  1227.3497  0.159212 -419.240669 -419.231285 -419.230341 -419.275444  33.249 -1835.467590 -1846.465313 -1857.134221 -1707.418104
59040    gdb_59041                 CC(C)C1=CCCC1C       2.38639    1.170400    0.989300   0.2326   94.77 -0.2246  0.0338  0.2583  1400.3696  0.228956 -352.386767 -352.376555 -352.375610 -352.421944  38.777 -2360.344356 -2376.155700 -2390.381956 -2193.306480
59041    gdb_59042                 CC(C)C1=CCCC1O       2.46802    1.244650    1.044620   1.4358   88.45 -0.2297  0.0259  0.2556  1304.8095  0.205450 -388.312324 -388.302401 -388.301456 -388.346853  37.627 -2177.297470 -2191.512432 -2204.552696 -2022.967907
59042    gdb_59043                 CC(C)C1=CCOC1C       2.45043    1.227490    0.968320   1.7096   88.17 -0.2240  0.0249  0.2489  1351.4275  0.204631 -388.309457 -388.299432 -388.298488 -388.344568  37.307 -2175.498402 -2189.649357 -2202.690249 -2021.534049
59043    gdb_59044                 CC(O)C1=CCCC1C       2.46862    1.224510    1.028970   1.5133   88.13 -0.2296  0.0251  0.2547  1314.0967  0.205422 -388.310992 -388.301038 -388.300093 -388.345964  37.566 -2176.461628 -2190.657137 -2203.697401 -2022.410051
59044    gdb_59045                 CC(O)C1=CCCC1O       2.55156    1.267630    1.048270   3.2791   81.20 -0.2404  0.0141  0.2545  1251.3910  0.182251 -424.241028 -424.231507 -424.230563 -424.275317  36.052 -1996.225356 -2008.914843 -2020.769743 -1854.860128
59045    gdb_59046                 CC(O)C1=CCOC1C       2.50738    1.261670    0.962280   2.0797   80.99 -0.2297  0.0111  0.2408  1300.3299  0.181203 -424.234687 -424.224941 -424.223996 -424.269588  36.049 -1992.246321 -2004.794619 -2016.648891 -1851.265129
59046    gdb_59047                 CC(C)C1=CCCCC1       2.94194    1.000510    0.923140   0.1587   95.51 -0.2247  0.0353  0.2600  1468.5358  0.230166 -352.390762 -352.381005 -352.380061 -352.425300  37.725 -2362.851254 -2378.948115 -2393.174999 -2195.412400
59047    gdb_59048                 CC(C)C1=CCCOC1       3.03640    1.025290    0.947610   1.2714   88.55 -0.2335  0.0276  0.2611  1403.6679  0.206221 -388.305969 -388.296450 -388.295506 -388.340428  36.144 -2173.309651 -2187.778126 -2200.819018 -2018.936161
59048    gdb_59049                 CC(C)C1=CCOCC1       3.11093    0.999060    0.932610   1.3856   88.55 -0.2329  0.0276  0.2605  1414.1222  0.206079 -388.306826 -388.297302 -388.296358 -388.341238  36.155 -2173.847426 -2188.312763 -2201.353655 -2019.444444
59049    gdb_59050                 CC(C)C1=NCCCO1       3.11470    1.155140    0.939510   1.8529   84.06 -0.2376  0.0324  0.2700  1349.1116  0.194957 -404.381849 -404.372438 -404.371494 -404.416320  35.163 -2072.320862 -2085.967928 -2098.415824 -1924.332277
59050    gdb_59051                 CC(O)C1=CCCCC1       3.02303    1.009650    0.918280   1.6172   88.08 -0.2314  0.0274  0.2587  1418.3508  0.206588 -388.315716 -388.306177 -388.305233 -388.350036  36.573 -2179.425981 -2193.881906 -2206.922798 -2024.965268
59051    gdb_59052                 CC(O)C1=CCCOC1       3.13888    1.050900    0.947140   2.0249   81.52 -0.2361  0.0214  0.2575  1346.3829  0.182577 -424.231264 -424.222000 -424.221056 -424.265390  34.956 -1990.098358 -2002.949115 -2014.804015 -1848.630846
59052    gdb_59053                 CC(O)C1=CCOCC1       3.21495    1.017000    0.934840   2.6129   81.48 -0.2359  0.0214  0.2574  1357.2356  0.182456 -424.231475 -424.222199 -424.221255 -424.265617  34.960 -1990.230762 -2003.073989 -2014.928889 -1848.773291
59053    gdb_59054                 CC(O)C1=NCCCO1       3.13433    1.186730    0.954890   3.9888   77.02 -0.2503  0.0208  0.2711  1283.0778  0.171722 -440.310962 -440.302023 -440.301079 -440.344864  33.505 -1891.505399 -1903.670916 -1914.932820 -1756.274699
59054    gdb_59055              CC(C)C1C(C)C1(C)C       1.96847    1.228890    0.984330   0.1447   96.61 -0.2495  0.0753  0.3248  1448.7557  0.249344 -353.564268 -353.552564 -353.551620 -353.600308  43.876 -2471.385211 -2488.037417 -2503.450293 -2291.517913
59055    gdb_59056              CC(C)C1C(C)C1(C)O       1.98863    1.241130    0.986890   1.4310   89.42 -0.2378  0.0717  0.3095  1400.7605  0.225538 -389.489872 -389.478426 -389.477482 -389.525704  42.804 -2288.367818 -2303.404189 -2317.631073 -2121.484937
59056    gdb_59057              CC(C)C1C(O)C1(C)C       2.05710    1.238010    1.008540   1.3815   89.51 -0.2385  0.0676  0.3060  1388.5438  0.225723 -389.489372 -389.477971 -389.477027 -389.525169  42.598 -2288.054064 -2303.118672 -2317.345556 -2121.149220
59057    gdb_59058              CC(C)C1C(O)C1(C)O       2.07296    1.251560    1.010660   2.1964   82.33 -0.2297  0.0629  0.2925  1340.7236  0.202012 -425.413720 -425.402607 -425.401663 -425.449294  41.470 -2104.248520 -2117.716118 -2130.757010 -1950.318680
59058    gdb_59059              CC(O)C1C(C)C1(C)C       1.99179    1.236740    1.003350   1.4001   89.61 -0.2488  0.0738  0.3227  1395.0872  0.225695 -389.489982 -389.478419 -389.477475 -389.526170  42.780 -2288.436844 -2303.399796 -2317.626680 -2121.777356
59059    gdb_59060              CC(O)C1C(C)C1(C)O       2.01031    1.249180    1.010730   1.6830   82.38 -0.2394  0.0750  0.3143  1345.6375  0.201988 -425.415568 -425.404313 -425.403368 -425.451396  41.660 -2105.408157 -2118.786649 -2131.826913 -1951.637704
59060    gdb_59061              CC(O)C1C(O)C1(C)C       2.08272    1.237330    1.031110   2.3746   82.49 -0.2458  0.0595  0.3053  1335.3021  0.202205 -425.414110 -425.402904 -425.401960 -425.449885  41.436 -2104.493249 -2117.902488 -2130.943380 -1950.689538
59061    gdb_59062              CC(O)C1C(O)C1(C)O       2.09280    1.259730    1.040020   2.2815   75.21 -0.2323  0.0641  0.2964  1283.6112  0.178450 -461.339305 -461.328370 -461.327426 -461.374886  40.328 -1921.219205 -1933.020767 -1944.875667 -1780.408695
59062    gdb_59063              CC(O)C1N(C)C1(C)C       2.11924    1.239160    1.017850   0.3626   86.33 -0.2142  0.0720  0.2862  1358.4890  0.213622 -405.523056 -405.511604 -405.510660 -405.559241  42.048 -2160.586906 -2174.730331 -2188.364219 -2000.302909
59063    gdb_59064               CC(C)C1C(C#C)N1C       2.07399    1.359560    1.029260   1.1274   88.88 -0.2211  0.0352  0.2562  1295.7317  0.190949 -367.153708 -367.143078 -367.142134 -367.189003  39.347 -2065.836184 -2078.718944 -2091.166840 -1918.620690
59064    gdb_59065               CC(C)C1C(C#N)N1C       2.09486    1.372430    1.038110   3.0685   83.47 -0.2454  0.0146  0.2600  1266.1662  0.180741 -383.260771 -383.250517 -383.249573 -383.295870  37.229 -1984.415009 -1996.644532 -2008.499432 -1843.453897
59065    gdb_59066               CC(C)C1C(C)C1C#C       1.97948    1.346560    1.004940   0.7438   92.16 -0.2375  0.0500  0.2875  1337.0357  0.202851 -351.123459 -351.112685 -351.111741 -351.158907  40.233 -2195.458836 -2209.140414 -2222.181306 -2041.961977
59066    gdb_59067               CC(C)C1C(C)C1C#N       2.00374    1.356430    1.012730   4.0553   86.68 -0.2791  0.0320  0.3111  1307.5272  0.192759 -367.232350 -367.221975 -367.221031 -367.267589  38.026 -2115.184747 -2128.227521 -2140.675417 -1967.934112
59067    gdb_59068               CC(C)C1C(O)C1C#C       2.11931    1.335520    1.038440   1.0564   85.03 -0.2472  0.0370  0.2842  1273.9501  0.179106 -387.047849 -387.037307 -387.036362 -387.083308  38.914 -2011.679647 -2023.729075 -2035.583348 -1871.304629
59068    gdb_59069               CC(C)C1C(O)C1C#N       2.10490    1.360680    1.037120   3.7454   79.93 -0.2719  0.0260  0.2979  1250.4850  0.169077 -403.155295 -403.145203 -403.144259 -403.190414  36.721 -1930.498808 -1941.941435 -1953.203339 -1796.287811
59069    gdb_59070               CC(C)N1C(C)C1C#C       2.03633    1.425080    1.051550   1.0466   89.36 -0.2212  0.0362  0.2574  1275.8053  0.190778 -367.159010 -367.148429 -367.147485 -367.194082  39.472 -2069.163237 -2082.076745 -2094.524641 -1921.807808
59070    gdb_59071               CC(C)N1C(C)C1C#N       2.05949    1.436440    1.061020   3.1124   83.90 -0.2451  0.0162  0.2613  1246.5362  0.180530 -383.266268 -383.256047 -383.255103 -383.301178  37.361 -1987.864426 -2000.114656 -2011.969557 -1846.784715
59071    gdb_59072               CC(O)C1C(C#C)N1C       2.10887    1.360220    1.045190   1.3142   81.94 -0.2254  0.0291  0.2545  1244.8247  0.167572 -403.078593 -403.068255 -403.067310 -403.113662  38.066 -1882.367613 -1893.655872 -1904.917149 -1748.125240
59072    gdb_59073               CC(O)C1C(C#N)N1C       2.13275    1.369490    1.053960   3.5598   76.59 -0.2489  0.0088  0.2577  1216.3578  0.157116 -419.185089 -419.175032 -419.174087 -419.220168  36.056 -1800.590640 -1811.166049 -1821.834330 -1672.731916
59073    gdb_59074               CC(O)C1C(C)C1C#C       2.02121    1.339420    1.011560   2.1115   85.20 -0.2380  0.0490  0.2870  1293.5733  0.179322 -387.046509 -387.035976 -387.035032 -387.081788  39.035 -2010.838785 -2022.893861 -2034.748761 -1870.350815
59074    gdb_59075               CC(O)C1C(C)C1C#N       1.93247    1.496040    1.209880   4.1303   79.73 -0.2735  0.0234  0.2969  1174.5425  0.169752 -403.157196 -403.147367 -403.146423 -403.191709  36.356 -1931.691703 -1943.299364 -1954.561268 -1797.100435
59075    gdb_59076               CC(O)C1C(N)C1C#N       1.94525    1.546530    1.241170   4.7028   76.11 -0.2314  0.0221  0.2535  1131.9399  0.159109 -419.200599 -419.191059 -419.190115 -419.234671  35.683 -1810.323304 -1821.223136 -1831.892044 -1681.832679
59076    gdb_59077               CC(O)C1C(O)C1C#C       2.16723    1.331700    1.046610   1.4081   78.08 -0.2491  0.0366  0.2857  1228.8898  0.155727 -422.971028 -422.960815 -422.959871 -423.006155  37.605 -1827.140546 -1837.618691 -1848.287599 -1699.672132
59077    gdb_59078               CC(O)C1C(O)C1C#N       2.15059    1.365450    1.053370   3.4143   72.97 -0.2678  0.0266  0.2945  1200.5726  0.145457 -439.078866 -439.068970 -439.068026 -439.113890  35.577 -1746.205690 -1755.993575 -1766.069487 -1625.050017
59078    gdb_59079               CC1C(C#N)C1N(C)C       2.07444    1.450170    1.080880   4.4058   84.39 -0.2276  0.0330  0.2606  1232.7177  0.181295 -383.263134 -383.253054 -383.252110 -383.297820  36.810 -1985.897813 -1998.236522 -2010.091422 -1844.677540
59079    gdb_59080               CN(C)C1C(N)C1C#N       2.09968    1.475460    1.096550   5.0147   80.91 -0.2302  0.0310  0.2612  1198.6340  0.170403 -399.305012 -399.295079 -399.294134 -399.339530  36.366 -1863.572463 -1875.114236 -1886.375513 -1728.624143
59080    gdb_59081               CN(C)C1C(O)C1C#N       2.17232    1.479930    1.112990   4.7150   77.18 -0.2405  0.0272  0.2677  1167.3901  0.158041 -419.186605 -419.177043 -419.176099 -419.220831  35.115 -1801.541943 -1812.427970 -1823.096878 -1673.147954
59081    gdb_59082               CC(C)C1C(C)C1C=O       2.02432    1.218660    0.886990   3.4357   87.60 -0.2408 -0.0161  0.2246  1421.5501  0.203272 -388.299903 -388.289257 -388.288313 -388.335631  38.944 -2169.503181 -2183.264453 -2196.305345 -2015.926001
59082    gdb_59083               CC(C)C1C(C)N1C=O       2.37644    1.185980    0.937020   3.7595   84.16 -0.2438  0.0113  0.2551  1359.8386  0.191769 -404.355926 -404.345422 -404.344478 -404.391390  37.904 -2056.053946 -2069.015145 -2081.463041 -1908.688478
59083    gdb_59084               CC(C)C1C(C=O)N1C       2.09665    1.385600    1.103630   1.4243   84.42 -0.2287 -0.0347  0.1940  1250.3039  0.191489 -404.331733 -404.321325 -404.320381 -404.366783  37.979 -2040.872621 -2053.894060 -2066.341956 -1893.247364
59084    gdb_59085               CC(C)C1C(O)C1C=O       2.12864    1.227560    0.908670   2.8145   80.69 -0.2408 -0.0190  0.2218  1359.3933  0.179779 -424.224026 -424.213734 -424.212790 -424.259502  37.536 -1985.556448 -1997.762125 -2009.617025 -1844.936073
59085    gdb_59086               CC(C)N1C(C)C1C=O       2.06985    1.447050    1.125090   1.5467   84.87 -0.2283 -0.0336  0.1947  1232.2101  0.191248 -404.337455 -404.327087 -404.326143 -404.372319  38.112 -2044.463228 -2057.509767 -2069.957663 -1896.721254
59086    gdb_59087               CC(O)C1C(C)C1C=O       1.80430    1.399390    1.057730   3.0222   80.33 -0.2384 -0.0169  0.2215  1279.9133  0.180217 -424.223042 -424.212819 -424.211874 -424.258863  37.357 -1984.938979 -1997.187955 -2009.042227 -1844.535095
59087    gdb_59088               CC(O)C1C(C)N1C=O       2.33274    1.282490    1.123800   5.1315   77.55 -0.2363  0.0268  0.2632  1217.1468  0.168343 -440.279053 -440.268906 -440.267961 -440.314122  36.542 -1871.482214 -1882.889700 -1894.150977 -1736.983818
59088    gdb_59089               CC(O)C1C(C=O)N1C       2.13391    1.386310    1.117980   2.6536   77.49 -0.2322 -0.0408  0.1914  1201.5560  0.167946 -440.256141 -440.245961 -440.245017 -440.291114  36.772 -1857.104728 -1868.491506 -1879.753410 -1722.546090
59089    gdb_59090               CC(O)C1C(O)C1C=O       2.13840    1.279130    0.939300   3.8013   73.69 -0.2391 -0.0139  0.2252  1291.4670  0.156344 -460.148520 -460.138542 -460.137598 -460.183741  36.268 -1801.842520 -1812.467503 -1823.136411 -1674.177069
59090    gdb_59091               CC(C)C1C(C)CC1=O       2.01862    1.445460    0.964900   2.7048   86.12 -0.2353 -0.0153  0.2200  1326.6982  0.203709 -388.313770 -388.303638 -388.302693 -388.348529  38.212 -2178.204848 -2192.288660 -2205.328925 -2024.019612
59091    gdb_59092               CC(C)C1C(C)NC1=O       1.94410    1.545590    0.946960   3.6461   83.10 -0.2414  0.0381  0.2794  1307.0391  0.192867 -404.386676 -404.376506 -404.375562 -404.421759  37.678 -2075.349848 -2088.520634 -2100.968530 -1927.745299
59092    gdb_59093               CC(C)C1C(C)OC1=N       2.00657    1.518020    0.951960   2.6559   83.50 -0.2583  0.0300  0.2883  1305.6870  0.193014 -404.365550 -404.355630 -404.354685 -404.400224  37.087 -2062.093093 -2075.420757 -2087.868025 -1914.231892
59093    gdb_59094               CC(C)C1C(C)OC1=O       2.01677    1.518960    0.954580   4.0824   78.35 -0.2659  0.0131  0.2790  1285.5975  0.180966 -424.270570 -424.260773 -424.259829 -424.305211  36.091 -2014.763227 -2027.279521 -2039.134421 -1873.618882
59094    gdb_59095               CC(C)C1C(O)CC1=O       2.05172    1.502080    0.976490   3.2943   79.55 -0.2378 -0.0183  0.2195  1270.0313  0.179788 -424.239055 -424.229028 -424.228084 -424.274057  37.153 -1994.987280 -2007.359248 -2019.214148 -1854.069467
59095    gdb_59096               CC(C)C1N(C)CC1=O       2.06240    1.386940    1.050290   2.5299   83.53 -0.2289 -0.0222  0.2066  1285.8136  0.191473 -404.349658 -404.339469 -404.338525 -404.384710  37.405 -2052.120720 -2065.279584 -2077.727480 -1904.496718
59096    gdb_59097               CC(C)N1C(C)CC1=O       2.06171    1.380330    1.066120   3.6635   83.71 -0.2352  0.0381  0.2733  1284.9619  0.192694 -404.389436 -404.379232 -404.378288 -404.425330  37.227 -2077.081773 -2090.231224 -2102.679120 -1929.986133
59097    gdb_59098               CC(O)C1C(C)CC1=O       2.15781    1.442200    1.124450   2.5846   78.59 -0.2447 -0.0249  0.2198  1207.8812  0.180402 -424.241571 -424.231777 -424.230833 -424.276332  36.668 -1996.566093 -2009.084270 -2020.939170 -1855.497050
59098    gdb_59099               CC(O)C1C(C)NC1=O       2.10572    1.538300    1.128730   2.9175   75.49 -0.2504  0.0300  0.2804  1174.0380  0.169977 -440.315433 -440.305816 -440.304871 -440.349789  35.894 -1894.310992 -1906.051057 -1917.312334 -1759.365181
59099    gdb_59100               CC(O)C1C(C)OC1=N       2.14376    1.517810    1.127210   2.0338   76.07 -0.2647  0.0222  0.2869  1177.1029  0.170009 -440.294666 -440.285234 -440.284290 -440.328810  35.371 -1881.279512 -1893.135667 -1904.397571 -1746.200670
59100    gdb_59101               CC(O)C1C(C)OC1=O       2.14679    1.532920    1.129950   3.4695   71.05 -0.2733  0.0074  0.2806  1157.4160  0.157818 -460.198298 -460.188947 -460.188003 -460.232444  34.511 -1833.078663 -1844.097094 -1854.766002 -1704.738640
59101    gdb_59102               CC(O)C1C(O)CC1=O       2.15912    1.460080    1.124730   3.5616   72.01 -0.2462 -0.0275  0.2187  1169.5849  0.156382 -460.161826 -460.152121 -460.151177 -460.197136  35.636 -1810.192155 -1820.988447 -1831.657355 -1682.582552
59102    gdb_59103               CC(O)C1N(C)CC1=O       2.16238    1.386680    1.055430   2.5074   76.44 -0.2288 -0.0287  0.2000  1241.1481  0.167979 -440.273888 -440.264001 -440.263057 -440.308874  36.038 -1868.241130 -1879.811769 -1891.073673 -1733.690650
59103    gdb_59104               CC1NC(=O)C1N(C)C       2.02504    1.623040    1.007590   3.4274   80.54 -0.2177  0.0319  0.2496  1237.4083  0.181300 -420.415667 -420.405707 -420.404763 -420.450438  36.521 -1944.937790 -1957.351173 -1969.206073 -1803.514832
59104    gdb_59105               CC1OC(=N)C1N(C)C       2.08345    1.600410    1.011850   2.5063   81.00 -0.2219  0.0238  0.2457  1236.3365  0.181403 -420.394035 -420.384316 -420.383372 -420.428466  35.954 -1931.363515 -1943.928128 -1955.783028 -1789.727204
59105    gdb_59106               CC1OC(=O)C1N(C)C       2.09557    1.600170    1.015050   4.0487   75.82 -0.2296  0.0069  0.2365  1216.4474  0.169303 -440.298520 -440.288896 -440.287952 -440.332970  34.991 -1883.697932 -1895.433605 -1906.695509 -1748.811107
59106    gdb_59107               CN(C)C1C(O)CC1=O       2.18022    1.551530    1.056010   2.6970   76.54 -0.2348 -0.0284  0.2064  1192.0860  0.168846 -440.270932 -440.261397 -440.260452 -440.305381  35.375 -1866.386214 -1878.177735 -1889.439012 -1731.498761
59107    gdb_59108                CC(C)C1C(C)CC1C       1.98867    1.345920    0.990060   0.0473   95.42 -0.2732  0.0718  0.3450  1399.9867  0.250908 -353.560198 -353.549199 -353.548254 -353.595433  41.904 -2468.831249 -2485.925849 -2501.338098 -2288.458807
59108    gdb_59109                CC(C)C1C(C)CC1O       2.02138    1.383060    1.007020   1.5474   88.29 -0.2496  0.0542  0.3038  1341.6740  0.227246 -389.487569 -389.476860 -389.475916 -389.522620  40.694 -2286.922665 -2302.421510 -2316.648394 -2119.549699
59109    gdb_59110                CC(C)C1C(C)OC1C       2.01903    1.388930    0.981110   1.6435   88.31 -0.2382  0.0722  0.3104  1358.0253  0.226977 -389.490341 -389.479556 -389.478612 -389.525852  40.299 -2288.662120 -2304.113274 -2318.340158 -2121.577809
59110    gdb_59111                CC(C)C1C(O)CC1O       2.22237    1.360080    1.065670   2.4618   81.69 -0.2466  0.0594  0.3060  1267.1527  0.204409 -425.418045 -425.407935 -425.406991 -425.452690  38.687 -2106.962496 -2121.059486 -2134.100378 -1952.449700
59111    gdb_59112                CC(O)C1C(C)CC1C       2.00658    1.381160    1.001480   1.4747   88.25 -0.2533  0.0650  0.3183  1342.7900  0.227544 -389.487630 -389.476965 -389.476021 -389.522591  40.596 -2286.960943 -2302.487398 -2316.714282 -2119.531502
59112    gdb_59113                CC(O)C1C(C)CC1O       2.03025    1.520510    1.128880   2.5204   81.46 -0.2473  0.0590  0.3062  1223.8166  0.205134 -425.420470 -425.410581 -425.409637 -425.454432  38.453 -2108.484206 -2122.719875 -2135.760767 -1953.542821
59113    gdb_59114                CC(O)C1C(C)OC1C       2.00715    1.461660    0.989230   2.5411   81.61 -0.2371  0.0664  0.3035  1300.0700  0.203541 -425.417294 -425.406788 -425.405844 -425.452758  39.006 -2106.491237 -2120.339733 -2133.380625 -1952.492371
59114    gdb_59115                CC(O)C1C(O)CC1O       2.31249    1.360910    1.096700   2.9703   74.39 -0.2498  0.0529  0.3027  1207.1168  0.181993 -461.347273 -461.337890 -461.336945 -461.381189  36.415 -1926.219197 -1938.994652 -1950.848925 -1784.363885
59115    gdb_59116                CC(O)C1C(O)CN1C       1.90555    1.643950    1.069690   3.0053   78.88 -0.2304  0.0694  0.2998  1225.8741  0.193648 -441.463491 -441.453879 -441.452935 -441.497590  36.679 -1986.876099 -2000.396408 -2012.844304 -1838.398057
59116    gdb_59117              CC(C)C1C2C3C1CN23       3.53707    1.201640    1.034950   1.8347   84.81 -0.2336  0.0788  0.3125  1247.7719  0.194663 -367.148703 -367.140224 -367.139280 -367.181689  33.448 -2062.695502 -2076.928033 -2089.375929 -1914.031089
59117    gdb_59118              CC(C)C1C2C3CC1C23       3.16267    1.261270    1.098500   0.2479   88.31 -0.2422  0.0838  0.3260  1231.0569  0.206425 -351.111023 -351.102444 -351.101500 -351.144151  34.323 -2187.655134 -2202.714095 -2215.754987 -2032.702454
59118    gdb_59119              CC(C)C1C2C3CC1N23       3.23490    1.255930    1.096220   1.8280   84.27 -0.2384  0.0696  0.3079  1214.7379  0.195075 -367.161092 -367.152599 -367.151655 -367.194258  33.318 -2070.469711 -2084.693457 -2097.141353 -1921.918250
59119    gdb_59120              CC(C)C1C2C3OC1C23       3.26604    1.286150    1.128300   1.5817   80.80 -0.2294  0.0742  0.3036  1178.6602  0.182075 -387.026210 -387.017826 -387.016882 -387.059258  32.952 -1998.100980 -2011.504572 -2023.359472 -1856.213038
59120    gdb_59121              CC(C)C1C2CC3C2N13       3.17460    1.314590    1.138970   1.5961   84.68 -0.2340  0.0805  0.3145  1185.4011  0.194719 -367.151842 -367.143360 -367.142416 -367.184883  33.477 -2064.665252 -2078.895901 -2091.343797 -1916.035353
59121    gdb_59122              CC(O)C1C2C3C1CN23       3.67754    1.273280    1.147980   3.0895   77.89 -0.2282  0.0640  0.2922  1137.1712  0.171086 -403.072774 -403.064561 -403.063617 -403.105488  32.182 -1878.716138 -1891.337854 -1902.599758 -1742.995981
59122    gdb_59123              CC(O)C1C2C3CC1C23       3.19815    1.333390    1.284830   1.3810   81.43 -0.2386  0.0702  0.3088  1107.1456  0.183054 -387.033560 -387.025290 -387.024346 -387.066315  33.001 -2002.713171 -2016.188300 -2028.043200 -1860.641369
59123    gdb_59124              CC(O)C1C2C3CC1N23       3.33833    1.257460    1.102550   1.4170   77.25 -0.2385  0.0628  0.3013  1166.9236  0.171502 -403.085942 -403.077653 -403.076709 -403.119024  32.168 -1886.979176 -1899.553202 -1910.815106 -1751.489943
59124    gdb_59125              CC(O)C1C2C3CN1C23       3.24832    1.389420    1.330060   1.5186   77.90 -0.2183  0.0671  0.2855  1063.6529  0.171392 -403.062350 -403.054223 -403.053279 -403.094818  32.204 -1872.174984 -1884.850666 -1896.112570 -1736.300460
59125    gdb_59126              CC(O)C1C2C3OC1C23       3.34977    1.392160    1.329400   2.9007   73.30 -0.2429  0.0639  0.3068  1044.3672  0.159375 -422.954390 -422.946658 -422.945714 -422.986592  30.956 -1816.700051 -1828.735046 -1839.403954 -1687.396174
59126    gdb_59127              CC(O)C1C2CC3C2N13       3.33885    1.372420    1.255330   1.5195   77.40 -0.2411  0.0819  0.3230  1087.9637  0.171519 -403.076239 -403.068158 -403.067214 -403.109027  31.994 -1880.890457 -1893.595004 -1904.856908 -1745.216736
59127    gdb_59128              CC(C)C1C2C3CC2C13       3.91532    1.070720    0.981010   0.0600   90.17 -0.2786  0.0856  0.3643  1334.1189  0.205767 -351.086799 -351.078165 -351.077221 -351.120040  34.150 -2172.454356 -2187.478804 -2200.519696 -2017.572584
59128    gdb_59129              CC(C)C1C2C3CC2N13       3.96942    1.112340    1.012930   1.5571   86.75 -0.2264  0.0843  0.3107  1286.2235  0.194082 -367.120697 -367.112176 -367.111232 -367.153780  33.449 -2045.121484 -2059.327661 -2071.775557 -1896.517941
59129    gdb_59130              CC(C)C1C2C3CN2C13       3.98922    1.083160    0.991720   1.7671   86.48 -0.2282  0.0728  0.3010  1305.5719  0.194063 -367.117925 -367.109384 -367.108440 -367.151118  33.390 -2043.382030 -2057.575656 -2070.023552 -1894.847512
59130    gdb_59131              CC(C)C1C2C3OC2C13       4.01975    1.068270    0.975290   1.9949   81.75 -0.2295  0.0721  0.3016  1291.7221  0.181367 -386.998668 -386.990219 -386.989275 -387.031817  32.993 -1980.818127 -1994.180931 -2006.035831 -1838.993563
59131    gdb_59132              CC(C)N1C2C3CC2C13       4.00722    1.136920    1.038180   1.0162   87.16 -0.2096  0.0815  0.2911  1264.9966  0.193712 -367.117991 -367.109509 -367.108565 -367.150958  33.591 -2043.423445 -2057.654094 -2070.101990 -1894.747110
59132    gdb_59133              CC(C)N1C2C3NC2C13       4.06963    1.136220    1.035070   1.3838   83.08 -0.2141  0.0671  0.2812  1242.1526  0.182235 -383.150312 -383.141954 -383.141010 -383.183213  32.896 -1915.100992 -1928.520272 -1940.375172 -1772.760616
59133    gdb_59134              CC(C)N1C2C3OC2C13       4.11748    1.133940    1.031480   1.5397   78.83 -0.2230  0.0606  0.2836  1223.9158  0.169100 -403.027216 -403.018916 -403.017972 -403.060090  32.456 -1850.128083 -1862.695206 -1873.957110 -1714.508328
59134    gdb_59135              CC(O)C1C2C3CC2C13       4.06072    1.067850    0.985110   1.4102   82.99 -0.2544  0.0780  0.3325  1285.3394  0.182304 -387.011854 -387.003479 -387.002535 -387.044877  32.948 -1989.092461 -2002.501701 -2014.356601 -1847.188831
59135    gdb_59136              CC(O)C1C2C3CC2N13       4.15061    1.107340    1.015310   2.6448   79.75 -0.2261  0.0732  0.2994  1239.8148  0.170394 -403.042506 -403.034197 -403.033253 -403.075521  32.289 -1859.722695 -1872.284171 -1883.546075 -1724.191419
59136    gdb_59137              CC(O)C1C2C3CN2C13       4.14217    1.080500    0.996160   1.1462   79.34 -0.2309  0.0687  0.2996  1256.7601  0.170604 -403.042718 -403.034448 -403.033504 -403.075685  32.174 -1859.855727 -1872.441675 -1883.703579 -1724.294331
59137    gdb_59138              CC(O)C1C2C3OC2C13       4.20482    1.070980    0.983380   2.6695   74.90 -0.2304  0.0672  0.2976  1239.2626  0.157897 -422.923522 -422.915359 -422.914415 -422.956429  31.733 -1797.330103 -1809.094642 -1819.763550 -1668.468620
59138    gdb_59139              CC(C)C1C2C3CC3C12       2.97771    1.195060    1.097830   0.3184   88.74 -0.2034  0.0802  0.2836  1263.0587  0.205555 -351.077603 -351.068641 -351.067697 -351.111111  35.672 -2166.683783 -2181.502408 -2194.543300 -2011.969557
59139    gdb_59140              CC(C)C1C2C3CC3N12       3.03727    1.239450    1.130030   1.5057   85.34 -0.2134  0.0649  0.2783  1218.9451  0.193815 -367.115320 -367.106473 -367.105529 -367.148619  34.861 -2041.747369 -2055.748977 -2068.196873 -1893.279367
59140    gdb_59141              CC(C)C1C2C3CN3C12       3.07363    1.200890    1.094610   1.6142   85.44 -0.2175  0.0672  0.2847  1239.9759  0.194006 -367.116867 -367.108098 -367.107154 -367.150072  34.653 -2042.718125 -2056.768679 -2069.216575 -1894.191137
59141    gdb_59142              CC(C)C1C2C3NC3C12       2.97985    1.184290    1.154290   1.9229   85.62 -0.2033  0.0717  0.2751  1231.5761  0.193650 -367.121246 -367.112331 -367.111386 -367.155556  34.951 -2045.465987 -2059.424925 -2071.872193 -1897.632397
59142    gdb_59143              CC(C)C1C2C3OC3C12       3.00111    1.210780    1.177250   1.7870   81.46 -0.2272  0.0567  0.2840  1197.9766  0.180988 -387.007887 -386.999091 -386.998146 -387.041994  34.160 -1986.603133 -1999.748191 -2011.602464 -1845.379722
59143    gdb_59144              CC(C)N1C2C3CC3C12       3.08432    1.258340    1.148630   0.7692   86.13 -0.2084  0.0709  0.2793  1205.3639  0.193092 -367.115926 -367.107061 -367.106117 -367.149159  35.148 -2042.127639 -2056.117952 -2068.565848 -1893.618222
59144    gdb_59145              CC(C)N1C2C3NC3C12       3.09606    1.304730    1.197200   2.2114   82.71 -0.1994  0.0636  0.2630  1159.4282  0.181356 -383.157933 -383.149186 -383.148242 -383.191419  34.344 -1919.883238 -1933.058417 -1944.913317 -1777.909955
59145    gdb_59146              CC(C)N1C2C3OC3C12       3.11429    1.332550    1.224500   1.4723   78.62 -0.2138  0.0481  0.2618  1126.8440  0.168704 -403.043522 -403.034886 -403.033942 -403.077033  33.509 -1860.360245 -1872.716524 -1883.978428 -1725.140213
59146    gdb_59147              CC(O)C1C2C3CC3C12       3.11888    1.258170    1.121400   2.0156   81.27 -0.2137  0.0660  0.2798  1188.6234  0.182104 -387.004520 -386.995758 -386.994813 -387.037886  34.432 -1984.490310 -1997.656704 -2009.510976 -1842.801915
59147    gdb_59148              CC(O)C1C2C3CC3N12       3.18676    1.307990    1.153290   1.4905   78.05 -0.2230  0.0547  0.2778  1146.9972  0.169909 -403.041508 -403.032711 -403.031766 -403.074981  33.865 -1859.096441 -1871.351692 -1882.612969 -1723.852564
59148    gdb_59149              CC(O)C1C2C3CN3C12       3.21060    1.270990    1.113150   2.0167   78.31 -0.2223  0.0600  0.2823  1167.8768  0.170413 -403.043988 -403.035401 -403.034457 -403.077054  33.481 -1860.652664 -1873.039691 -1884.301595 -1725.153390
59149    gdb_59150              CC(O)C1C2C3NC3C12       3.08477    1.253140    1.146650   2.7418   77.96 -0.2085  0.0691  0.2775  1159.7495  0.170277 -403.046370 -403.037820 -403.036876 -403.079603  33.694 -1862.147390 -1874.557636 -1885.819540 -1726.752911
59150    gdb_59151              CC(O)C1C2C3OC3C12       3.12603    1.300700    1.174380   1.1843   73.95 -0.2324  0.0546  0.2871  1119.5413  0.157642 -422.932864 -422.924441 -422.923497 -422.965881  32.875 -1803.192292 -1814.793679 -1825.462587 -1674.399835
59151    gdb_59152             CC(C)C1C2CC(=O)C12       2.70879    1.186380    1.035820   3.2136   83.04 -0.2379 -0.0082  0.2297  1272.1579  0.181351 -387.090028 -387.080868 -387.079924 -387.124224  34.865 -2038.147349 -2051.063995 -2062.918895 -1896.979787
59152    gdb_59153             CC(C)C1C2CC(=O)N12       2.65762    1.315720    1.099740   3.8295   78.72 -0.2436 -0.0089  0.2347  1196.8647  0.169731 -403.138061 -403.129017 -403.128073 -403.172025  34.039 -1919.684318 -1931.784574 -1943.046478 -1784.748548
59153    gdb_59154               CC(C)C1C2N1CC2=O       2.78776    1.194050    1.057140   2.4994   79.56 -0.2415 -0.0236  0.2179  1240.7335  0.169645 -403.124351 -403.115346 -403.114402 -403.158253  34.021 -1911.081170 -1923.205898 -1934.467802 -1776.106494
59154    gdb_59155             CC(C)C1C2NC(=O)C12       2.69465    1.235600    1.074290   3.6944   78.93 -0.2437  0.0088  0.2525  1225.1464  0.170504 -403.149241 -403.140307 -403.139363 -403.183168  33.931 -1926.699869 -1938.869151 -1950.131055 -1791.740880
59155    gdb_59156             CC(C)C1C2OC(=N)C12       2.81379    1.205660    1.066710   2.6097   80.42 -0.2582  0.0189  0.2771  1238.4851  0.170023 -403.126453 -403.117515 -403.116571 -403.160460  33.899 -1912.400193 -1924.566965 -1935.828869 -1777.491406
59156    gdb_59157             CC(C)C1C2OC(=O)C12       2.84748    1.200640    1.065660   4.0844   75.24 -0.2753  0.0007  0.2760  1219.7439  0.158005 -423.030246 -423.021469 -423.020525 -423.064144  32.879 -1864.300374 -1875.679622 -1886.348530 -1736.060752
59157    gdb_59158             CC(C)N1C2CC(=O)C12       2.76535    1.264530    1.093000   2.4059   80.03 -0.2284 -0.0200  0.2085  1205.8927  0.169166 -403.124071 -403.115058 -403.114113 -403.158056  34.131 -1910.905467 -1923.025176 -1934.286452 -1775.982874
59158    gdb_59159             CC(O)C1C2CC(=O)C12       2.70349    1.339160    1.182020   3.5068   75.99 -0.2367 -0.0057  0.2310  1136.7177  0.158133 -423.014419 -423.005677 -423.004732 -423.048180  33.384 -1854.368789 -1865.770000 -1876.438280 -1726.043198
59159    gdb_59160             CC(O)C1C2CC(=O)N12       2.57551    1.494150    1.320470   3.0856   71.64 -0.2436 -0.0081  0.2355  1052.5716  0.146734 -439.062269 -439.053734 -439.052790 -439.095535  32.403 -1735.790923 -1746.432848 -1756.508760 -1613.532089
59160    gdb_59161               CC(O)C1C2N1CC2=O       2.85599    1.188180    1.093900   2.9587   72.59 -0.2460 -0.0262  0.2198  1184.3591  0.146127 -439.048343 -439.039581 -439.038637 -439.082077  32.804 -1727.052233 -1737.551713 -1747.627625 -1605.087073
59161    gdb_59162             CC(O)C1C2NC(=O)C12       2.78258    1.223690    1.083650   4.0101   72.18 -0.2453  0.0072  0.2525  1181.5078  0.146749 -439.071843 -439.063080 -439.062136 -439.105734  32.839 -1741.798694 -1752.297547 -1762.373459 -1619.932054
59162    gdb_59163             CC(O)C1C2OC(=N)C12       2.89781    1.198040    1.070180   3.9113   73.60 -0.2581  0.0167  0.2748  1196.2222  0.146307 -439.048835 -439.040085 -439.039141 -439.082837  32.796 -1727.360967 -1737.867978 -1747.943890 -1605.563980
59163    gdb_59164             CC(O)C1C2OC(=O)C12       2.94019    1.197410    1.076780   3.8117   68.39 -0.2740 -0.0007  0.2732  1172.5120  0.134251 -458.953345 -458.944734 -458.943789 -458.987305  31.782 -1679.711071 -1689.416753 -1698.899041 -1564.625293
59164    gdb_59165              CC(C)C1C2C(O)CN12       2.42434    1.335810    1.121490   1.9003   81.79 -0.2293  0.0569  0.2861  1224.4232  0.193511 -404.301054 -404.291505 -404.290561 -404.335260  36.356 -2021.621272 -2035.181742 -2047.629638 -1873.466398
59165    gdb_59166              CC(C)C1C2CC(C)C12       2.35650    1.251750    1.044010   0.2701   92.61 -0.2447  0.0813  0.3260  1338.8501  0.228524 -352.335703 -352.325738 -352.324794 -352.370165  38.543 -2328.301236 -2344.267575 -2358.494459 -2160.814691
59166    gdb_59167              CC(C)C1C2CC(O)C12       2.40003    1.316550    1.095020   1.5976   85.50 -0.2484  0.0707  0.3192  1257.2549  0.205063 -388.264645 -388.254986 -388.254041 -388.298980  37.196 -2147.378469 -2161.759092 -2174.799357 -1992.927168
59167    gdb_59168              CC(C)C1C2OC(C)C12       2.48105    1.261820    1.065600   1.4530   85.66 -0.2303  0.0829  0.3133  1287.7988  0.204164 -388.256499 -388.246731 -388.245787 -388.290875  37.116 -2142.266780 -2156.579006 -2169.619898 -1987.841208
59168    gdb_59169              CC(C)N1C2CC(O)C12       2.45218    1.395040    1.145330   2.3027   82.62 -0.2268  0.0656  0.2924  1199.5082  0.192900 -404.302272 -404.292774 -404.291829 -404.336292  36.478 -2022.385578 -2035.978051 -2048.425319 -1874.113987
59169    gdb_59170              CC(O)C1C2C(C)CN12       2.44677    1.250930    1.090600   1.8271   81.80 -0.2296  0.0661  0.2957  1258.5807  0.193335 -404.297492 -404.287732 -404.286788 -404.332254  36.597 -2019.386085 -2032.814150 -2045.262047 -1871.580105
59170    gdb_59171              CC(O)C1C2C(O)CN12       2.47564    1.315240    1.157850   1.4928   74.77 -0.2349  0.0547  0.2896  1174.3069  0.170109 -440.225604 -440.216321 -440.215376 -440.259667  35.112 -1837.942486 -1849.892139 -1861.153416 -1702.812815
59171    gdb_59172              CC(O)C1C2CC(C)C12       2.42377    1.307400    1.054250   1.6308   85.57 -0.2460  0.0769  0.3228  1275.0014  0.205067 -388.261233 -388.251456 -388.250512 -388.295513  37.395 -2145.237408 -2159.543986 -2172.584878 -1990.751595
59172    gdb_59173              CC(O)C1C2CC(C)N12       2.46638    1.358090    1.088550   1.4776   82.03 -0.2271  0.0731  0.3003  1228.6569  0.193031 -404.298851 -404.289021 -404.288076 -404.333354  36.793 -2020.238870 -2033.623010 -2046.070278 -1872.270365
59173    gdb_59174              CC(O)C1C2CC(O)C12       2.53474    1.391280    1.104210   3.3043   78.26 -0.2370  0.0608  0.2978  1187.5769  0.182238 -424.193919 -424.184865 -424.183920 -424.227369  35.363 -1966.664034 -1979.646568 -1991.500840 -1824.772327
59174    gdb_59175              CC(O)C1C2OC(C)C12       2.55224    1.329140    1.081890   2.4541   78.66 -0.2337  0.0728  0.3066  1219.1896  0.180926 -424.182559 -424.173135 -424.172191 -424.216472  35.810 -1959.535532 -1972.285887 -1984.140787 -1817.934361
59175    gdb_59176              CC(C)C1C2CC1(C)C2       2.45489    1.308680    1.022220   0.2169   93.57 -0.2816  0.0862  0.3678  1326.7368  0.228620 -352.320914 -352.311233 -352.310289 -352.354997  38.069 -2319.021005 -2335.165557 -2349.392441 -2151.296635
59176    gdb_59177              CC(C)C1C2CC1(C)O2       2.57001    1.276920    1.014430   1.9480   85.92 -0.2286  0.0777  0.3063  1299.8905  0.203723 -388.237209 -388.227497 -388.226553 -388.271637  37.245 -2130.162132 -2144.509497 -2157.550390 -1975.769190
59177    gdb_59178              CC(C)C1C2CC1(O)C2       2.51846    1.331890    1.041980   1.3051   86.17 -0.2577  0.0785  0.3362  1269.3435  0.205035 -388.249663 -388.240229 -388.239285 -388.283646  36.932 -2137.977129 -2152.498942 -2165.539834 -1983.304945
59178    gdb_59179              CC(C)C1N2CC1(O)C2       2.53335    1.359580    1.052130   1.6589   82.89 -0.2408  0.0681  0.3089  1241.9173  0.193594 -404.277720 -404.268399 -404.267455 -404.311592  36.083 -2006.978977 -2020.682519 -2033.130415 -1858.614515
59179    gdb_59180              CC(O)C1C2CC1(C)C2       2.50935    1.330650    1.040980   1.2290   86.50 -0.2577  0.0762  0.3340  1269.1219  0.205015 -388.247272 -388.237785 -388.236841 -388.281280  36.938 -2136.476755 -2150.965310 -2164.006202 -1981.820259
59180    gdb_59181              CC(O)C1C2CC1(C)O2       2.62213    1.297870    1.035430   1.3145   78.90 -0.2304  0.0678  0.2983  1241.0463  0.180277 -424.162653 -424.153216 -424.152272 -424.196764  36.019 -1947.044338 -1959.786536 -1971.641436 -1805.567414
59181    gdb_59182              CC(O)C1C2CC1(O)C2       2.59857    1.323660    1.046840   1.8621   79.35 -0.2551  0.0790  0.3341  1226.5981  0.181403 -424.171863 -424.162642 -424.161698 -424.205788  35.756 -1952.823696 -1965.701435 -1977.556335 -1811.230055
59182    gdb_59183              CC(O)C1N2CC1(C)C2       2.52299    1.355140    1.047760   1.1622   82.81 -0.2276  0.0690  0.2966  1244.6287  0.193343 -404.272043 -404.262574 -404.261629 -404.306294  36.203 -2003.416609 -2017.027279 -2029.474548 -1855.289972
59183    gdb_59184              CC(O)C1N2CC1(O)C2       2.62058    1.347000    1.194550   2.2245   75.48 -0.2454  0.0560  0.3014  1148.0168  0.170312 -440.201324 -440.192434 -440.191490 -440.234880  34.611 -1822.706567 -1834.902832 -1846.164736 -1687.258749
59184    gdb_59185               CC(C)C1C2CC1C2=O       3.29327    1.029420    0.991600   3.2284   83.29 -0.2381  0.0131  0.2512  1321.6921  0.181886 -387.061636 -387.052684 -387.051740 -387.095476  34.270 -2020.331114 -2033.378281 -2045.233181 -1878.940159
59185    gdb_59186               CC(C)C1C2NC1C2=O       3.54422    1.020680    0.968650   2.0363   80.49 -0.2477  0.0022  0.2499  1314.3423  0.170467 -403.097761 -403.088928 -403.087984 -403.131375  33.488 -1894.395705 -1906.628366 -1917.890270 -1759.240307
59186    gdb_59187               CC(C)C1C2OC1C2=O       3.57582    1.021880    0.971400   3.0428   76.36 -0.2576 -0.0118  0.2458  1298.4329  0.157098 -422.970390 -422.961553 -422.960609 -423.004036  33.159 -1826.740195 -1838.081793 -1848.750701 -1698.342441
59187    gdb_59188               CC(C)N1C2CC1C2=O       2.58141    1.304280    1.220650   1.9924   80.81 -0.2458  0.0043  0.2502  1165.2573  0.169505 -403.096857 -403.087961 -403.087017 -403.130544  33.798 -1893.828437 -1906.021564 -1917.283468 -1758.718847
59188    gdb_59189               CC(O)C1C2CC1C2=O       3.41014    1.025660    0.992920   2.5212   76.29 -0.2416  0.0100  0.2517  1274.7745  0.158413 -422.986213 -422.977529 -422.976585 -423.019789  33.047 -1836.669270 -1848.106876 -1858.775784 -1708.227590
59189    gdb_59190               CC(O)C1C2NC1C2=O       3.68043    1.017060    0.970690   1.8569   73.50 -0.2506 -0.0006  0.2500  1266.6808  0.146859 -439.022402 -439.013802 -439.012858 -439.055873  32.320 -1710.774022 -1721.375159 -1731.451071 -1588.643828
59190    gdb_59191               CC(O)C1C2OC1C2=O       3.71836    1.018790    0.973840   3.2049   69.45 -0.2603 -0.0146  0.2458  1250.5062  0.133465 -458.894862 -458.886255 -458.885310 -458.928368  31.998 -1643.012462 -1652.720654 -1662.202943 -1527.641795
59191    gdb_59192               CN(C)C1C2NC1C2=O       3.85657    1.114780    0.996300   2.1331   77.79 -0.2110 -0.0007  0.2104  1232.1277  0.158930 -419.122754 -419.114110 -419.113166 -419.156155  32.535 -1761.474866 -1772.936946 -1783.605854 -1632.563182
59192    gdb_59193               CN(C)C1C2OC1C2=O       3.80943    1.066630    1.013560   3.3297   73.57 -0.2293 -0.0136  0.2157  1235.6237  0.145292 -438.996320 -438.987651 -438.986707 -439.029828  32.061 -1694.407332 -1704.965171 -1715.041083 -1572.300356
59193    gdb_59194                CC(C)C1C2CC1C2C       2.66698    1.063710    1.025510   0.0580   93.63 -0.2848  0.0906  0.3755  1401.0230  0.228792 -352.313261 -352.303552 -352.302608 -352.347651  37.821 -2314.218679 -2330.345660 -2344.572544 -2146.686954
59194    gdb_59195                CC(C)C1C2CC1C2O       2.73411    1.066620    1.033220   1.6259   85.82 -0.2511  0.0721  0.3232  1343.6766  0.205183 -388.241111 -388.231710 -388.230766 -388.275175  36.634 -2132.610672 -2147.153193 -2160.194085 -1977.989317
59195    gdb_59196                CC(C)C1C2OC1C2C       2.80435    1.053060    1.024170   1.8125   86.17 -0.2335  0.0855  0.3190  1371.5381  0.204084 -388.229514 -388.219883 -388.218939 -388.263816  36.790 -2125.333450 -2139.731644 -2152.772536 -1970.861442
59196    gdb_59197                CC(C)C1C2OC1C2O       2.84231    1.070230    1.041200   1.6944   78.88 -0.2379  0.0629  0.3007  1308.0551  0.180649 -424.156463 -424.147162 -424.146218 -424.190405  35.464 -1943.160057 -1955.987596 -1967.842496 -1801.577084
59197    gdb_59198                CC(C)N1C2CC1C2O       2.44217    1.321270    1.189990   2.0966   83.84 -0.1994  0.0712  0.2706  1207.7827  0.192775 -404.266621 -404.257269 -404.256325 -404.300789  36.237 -2000.014255 -2013.698344 -2026.146240 -1851.835535
59198    gdb_59199                CC(O)C1C2CC1C2C       2.74329    1.073400    1.028260   1.2314   86.81 -0.2596  0.0773  0.3369  1350.0562  0.205311 -388.237817 -388.228354 -388.227410 -388.272117  36.592 -2130.543657 -2145.047273 -2158.088165 -1976.070394
59199    gdb_59200                CC(O)C1C2CC1C2O       2.78305    1.086640    1.043260   2.4093   79.02 -0.2533  0.0766  0.3299  1288.2895  0.181901 -424.166802 -424.157694 -424.156750 -424.200588  35.303 -1949.647873 -1962.596521 -1974.451421 -1807.967008
59200    gdb_59201                CC(O)C1C2NC1C2O       2.86550    1.079220    1.040410   3.2965   75.95 -0.2363  0.0688  0.3051  1274.1476  0.170283 -440.203606 -440.194565 -440.193621 -440.237343  34.608 -1824.138543 -1836.240054 -1847.501958 -1688.804304
59201    gdb_59202                CC(O)C1C2OC1C2C       2.88818    1.063270    1.027780   1.4554   79.22 -0.2337  0.0761  0.3098  1319.5917  0.180531 -424.154269 -424.144856 -424.143912 -424.188491  35.614 -1941.783302 -1954.540560 -1966.395460 -1800.376032
59202    gdb_59203                CC(O)C1C2OC1C2O       2.93009    1.072710    1.038230   3.1684   71.79 -0.2395  0.0600  0.2995  1260.8844  0.157170 -460.081113 -460.072080 -460.071136 -460.114862  34.244 -1759.544021 -1770.762000 -1781.430908 -1630.954877
59203    gdb_59204                CC1C2OC1C2N(C)C       3.16223    1.059360    1.053770   1.9661   83.48 -0.2179  0.0723  0.2902  1321.1787  0.192618 -404.263124 -404.253795 -404.252850 -404.297019  35.532 -1997.819856 -2011.518378 -2023.965646 -1849.469826
59204    gdb_59205                CN(C)C1C2NC1C2O       3.03199    1.224650    1.006180   1.7893   80.62 -0.1951  0.0706  0.2656  1253.5327  0.182425 -420.305561 -420.296487 -420.295543 -420.339253  34.764 -1875.845284 -1888.814640 -1900.669540 -1733.745244
59205    gdb_59206                CN(C)C1C2OC1C2O       2.97809    1.122040    1.085590   2.0458   76.15 -0.2096  0.0622  0.2719  1245.5673  0.168969 -440.182810 -440.173705 -440.172760 -440.216652  34.305 -1811.088865 -1823.150216 -1834.411492 -1675.820515
59206    gdb_59207               CC(C)C1C2CC1C=C2       3.16363    1.190780    1.074910   0.2671   89.69 -0.2208  0.0197  0.2405  1263.1318  0.206531 -351.126383 -351.117715 -351.116771 -351.159564  34.796 -2197.293672 -2212.296785 -2225.337677 -2042.374250
59207    gdb_59208               CC(C)C1C2OC1C=C2       3.32038    1.202150    1.081430   1.6934   81.97 -0.2338  0.0026  0.2363  1223.4453  0.182197 -387.045560 -387.037073 -387.036129 -387.078517  33.500 -2010.243279 -2023.582238 -2035.437138 -1868.298233
59208    gdb_59209               CC(O)C1C2CC1C=C2       3.26367    1.190370    1.081090   1.3050   82.51 -0.2229  0.0155  0.2384  1214.4545  0.182991 -387.051789 -387.043352 -387.042408 -387.084807  33.615 -2014.152033 -2027.522367 -2039.377267 -1872.245265
59209    gdb_59210               CC(O)C1C2OC1C=C2       3.44483    1.210140    1.094080   1.6367   74.95 -0.2339  0.0015  0.2353  1170.8247  0.158570 -422.970566 -422.962270 -422.961326 -423.003468  32.364 -1826.850636 -1838.531717 -1849.200625 -1697.986016
59210    gdb_59211                CC(C)C1C2CC1CC2       2.99046    1.159530    1.042620   0.1003   92.10 -0.2789  0.0841  0.3630  1327.1355  0.230813 -352.356616 -352.347645 -352.346701 -352.390111  35.964 -2341.424332 -2358.014415 -2372.241299 -2173.330986
59211    gdb_59212                CC(C)C1C2CC1OC2       3.10949    1.161740    1.049440   1.7403   84.92 -0.2320  0.0823  0.3143  1282.3888  0.206644 -388.272425 -388.263686 -388.262742 -388.305820  34.537 -2152.260489 -2167.218421 -2180.259313 -1997.219330
59212    gdb_59213                CC(C)C1C2CCC1O2       2.80601    1.238330    1.147440   1.8150   84.01 -0.2403  0.0751  0.3154  1231.2117  0.206837 -388.279467 -388.270692 -388.269748 -388.312815  34.556 -2156.679407 -2171.614749 -2184.655641 -2001.608755
59213    gdb_59214                CC(O)C1C2CC1CC2       3.08079    1.158620    1.048160   1.3780   84.96 -0.2597  0.0766  0.3363  1278.0283  0.207281 -388.282480 -388.273735 -388.272791 -388.315814  34.790 -2158.570092 -2173.524259 -2186.565151 -2003.490655
59214    gdb_59215                CC(O)C1C2CC1OC2       3.20871    1.160570    1.055570   2.0223   77.83 -0.2358  0.0726  0.3084  1233.4595  0.183123 -424.197978 -424.189488 -424.188544 -424.231130  33.343 -1969.211093 -1982.547542 -1994.402442 -1827.132388
59215    gdb_59216                CC(O)C1C2CCC1O2       2.88230    1.237240    1.154830   1.4348   77.01 -0.2414  0.0670  0.3085  1184.1026  0.183391 -424.203945 -424.195426 -424.194482 -424.237177  33.331 -1972.955439 -1986.273690 -1998.128591 -1830.926935
59216    gdb_59217               CC(C)C1C2CC2C1=O       2.38296    1.436030    1.004650   3.0893   82.90 -0.2349 -0.0094  0.2255  1244.6921  0.181522 -387.090520 -387.081358 -387.080414 -387.124434  34.820 -2038.456084 -2051.371474 -2063.226374 -1897.111564
59217    gdb_59218               CC(C)C1C2CN2C1=O       2.51823    1.414510    1.013960   3.8066   78.56 -0.2437 -0.0114  0.2322  1219.4089  0.170006 -403.136888 -403.127868 -403.126924 -403.170698  33.873 -1918.948250 -1931.063566 -1942.325470 -1783.915843
59218    gdb_59219               CC(C)C1C2NC2C1=O       2.40164    1.455190    1.016510   3.5445   79.50 -0.2345 -0.0183  0.2162  1218.2018  0.169770 -403.123803 -403.114707 -403.113762 -403.157740  34.191 -1910.737295 -1922.804920 -1934.066197 -1775.784582
59219    gdb_59220               CC(C)C1C2OC2C1=O       2.43372    1.460350    1.023480   2.6623   75.52 -0.2420 -0.0302  0.2118  1196.0434  0.157007 -423.004758 -422.995757 -422.994813 -423.038682  33.400 -1848.306424 -1859.545110 -1870.214018 -1720.083118
59220    gdb_59221               CC(C)C1N2CC2C1=O       2.40509    1.479360    1.022730   2.0730   79.50 -0.2412 -0.0231  0.2181  1209.1810  0.169796 -403.126354 -403.117317 -403.116373 -403.160144  33.978 -1912.338070 -1924.442719 -1935.704623 -1777.293113
59221    gdb_59222               CC(C)N1C2CC2C1=O       2.58207    1.434070    1.167260   3.5493   79.51 -0.2300  0.0156  0.2456  1152.4810  0.170227 -403.146803 -403.137803 -403.136859 -403.180852  33.892 -1925.170002 -1937.297868 -1948.559772 -1790.287570
59222    gdb_59223               CC(O)C1C2CC2C1=O       2.52212    1.435330    1.193510   2.3670   75.42 -0.2409 -0.0135  0.2274  1123.1269  0.158337 -423.016549 -423.007792 -423.006848 -423.050143  33.327 -1855.705383 -1867.097181 -1877.766089 -1727.274998
59223    gdb_59224               CC(O)C1C2CN2C1=O       2.66506    1.423730    1.221890   3.0174   71.13 -0.2477 -0.0151  0.2326  1091.1826  0.146787 -439.063191 -439.054574 -439.053630 -439.096668  32.391 -1736.369486 -1746.959956 -1757.035868 -1614.243057
59224    gdb_59225               CC(O)C1C2NC2C1=O       2.48206    1.523570    1.196310   4.9438   72.21 -0.2432 -0.0271  0.2161  1089.9314  0.146873 -439.051760 -439.043323 -439.042378 -439.084883  32.153 -1729.196431 -1739.899852 -1749.975136 -1606.847864
59225    gdb_59226               CC(O)C1C2OC2C1=O       2.51283    1.528090    1.205580   3.8613   68.15 -0.2503 -0.0393  0.2110  1069.2276  0.133951 -458.930857 -458.922431 -458.921487 -458.964009  31.658 -1665.599649 -1675.421420 -1684.904336 -1550.006843
59226    gdb_59227               CC(O)C1N2CC2C1=O       2.46505    1.459710    1.028760   2.5400   72.68 -0.2434 -0.0252  0.2182  1168.3339  0.145963 -439.047847 -439.038934 -439.037989 -439.081939  32.925 -1726.740988 -1737.145715 -1747.220999 -1605.000477
59227    gdb_59228               CN(C)C1C2CN2C1=O       2.57699    1.531340    1.082650   3.8662   76.09 -0.2224 -0.0140  0.2084  1144.6941  0.158428 -419.166211 -419.157425 -419.156481 -419.199659  32.741 -1788.744525 -1800.117498 -1810.786406 -1659.862334
59228    gdb_59229               CN(C)C1C2NC2C1=O       2.52249    1.432880    1.165140   3.1302   76.45 -0.1968 -0.0209  0.1759  1137.0311  0.158216 -419.149626 -419.140594 -419.139650 -419.183697  33.282 -1778.337288 -1789.555894 -1800.224802 -1649.846035
59229    gdb_59230               CN(C)C1C2OC2C1=O       2.52936    1.486610    1.173860   2.2647   72.33 -0.2034 -0.0319  0.1715  1105.4128  0.145451 -439.031031 -439.022102 -439.021158 -439.065107  32.476 -1716.188797 -1726.583483 -1736.659395 -1594.438246
59230    gdb_59231              CC(C)C1C(O)C2CN12       2.40166    1.473690    1.076170   2.0168   81.62 -0.2328  0.0613  0.2942  1209.9817  0.193376 -404.303364 -404.293807 -404.292863 -404.337357  36.425 -2023.070818 -2036.626268 -2049.074164 -1874.782284
59231    gdb_59232                CC(C)C1C2CC2C1C       2.29968    1.384340    1.019800   0.2490   91.96 -0.2490  0.0818  0.3307  1314.2277  0.228306 -352.336941 -352.326965 -352.326021 -352.371377  38.642 -2329.078092 -2345.037529 -2359.264413 -2161.575232
59232    gdb_59233                CC(C)C1C2CC2C1O       2.39234    1.403820    1.045820   1.2403   85.01 -0.2465  0.0609  0.3074  1254.3679  0.204911 -388.265178 -388.255478 -388.254534 -388.299437  37.289 -2147.712931 -2162.067827 -2175.108719 -1993.213940
59233    gdb_59234                CC(C)C1C2NC2C1O       2.47142    1.409220    1.058240   2.5977   81.40 -0.2371  0.0719  0.3090  1225.6747  0.194152 -404.308519 -404.299273 -404.298329 -404.342264  35.906 -2026.305627 -2040.056232 -2052.504128 -1877.861471
59234    gdb_59235                CC(C)C1C2OC2C1C       2.42770    1.304380    1.172500   1.7604   84.71 -0.2474  0.0787  0.3261  1232.1786  0.204358 -388.257557 -388.247864 -388.246920 -388.291971  36.920 -2142.930685 -2157.289973 -2170.330865 -1988.528958
59235    gdb_59236                CC(C)C1C2OC2C1O       2.48680    1.420700    1.061850   1.7422   77.55 -0.2503  0.0743  0.3247  1205.3031  0.181176 -424.190685 -424.181463 -424.180519 -424.224513  35.288 -1964.634670 -1977.511782 -1989.366682 -1822.980161
59236    gdb_59237              CC(O)C1C(C)C2CN12       2.39626    1.404080    1.195560   0.2883   81.08 -0.2276  0.0707  0.2983  1181.7994  0.193652 -404.299811 -404.290295 -404.289351 -404.333825  36.371 -2020.841279 -2034.422456 -2046.870352 -1872.565922
59237    gdb_59238              CC(O)C1C(O)C2CN12       2.46082    1.460770    1.073210   2.2613   74.29 -0.2423  0.0481  0.2904  1167.6680  0.169951 -440.229088 -440.219796 -440.218852 -440.263044  35.094 -1840.128727 -1852.072733 -1863.334637 -1704.931913
59238    gdb_59239                CC(O)C1C2CC2C1C       2.35804    1.410050    1.036000   1.1607   85.05 -0.2496  0.0755  0.3251  1256.4992  0.204880 -388.263821 -388.254127 -388.253183 -388.297959  37.400 -2146.861401 -2161.220062 -2174.260954 -1992.286482
59239    gdb_59240                CC(O)C1C2CC2C1O       2.58032    1.403440    1.263710   2.5567   77.82 -0.2431  0.0577  0.3008  1124.8796  0.182654 -424.194205 -424.185326 -424.184382 -424.227207  35.188 -1966.843502 -1979.935850 -1991.790750 -1824.670670
59240    gdb_59241                CC(O)C1C2CN2C1C       2.45473    1.383690    1.036440   1.7470   81.06 -0.2262  0.0659  0.2921  1236.8823  0.193409 -404.302182 -404.292639 -404.291695 -404.336219  36.491 -2022.329103 -2035.893337 -2048.341233 -1874.068179
59241    gdb_59242                CC(O)C1C2NC2C1C       2.40126    1.428440    1.051990   1.4458   81.85 -0.2248  0.0781  0.3029  1226.4199  0.193475 -404.303907 -404.294340 -404.293396 -404.337996  36.615 -2023.411556 -2036.960730 -2049.408626 -1875.183262
59242    gdb_59243                CC(O)C1C2NC2C1O       2.59153    1.477660    1.310200   3.8873   74.14 -0.2392  0.0653  0.3045  1075.9270  0.172019 -440.240599 -440.232342 -440.231398 -440.272992  33.082 -1847.351983 -1859.945461 -1871.207365 -1711.174372
59243    gdb_59244                CC(O)C1C2OC2C1C       2.43662    1.433550    1.056500   1.0077   77.96 -0.2490  0.0735  0.3225  1205.3342  0.180649 -424.188261 -424.178783 -424.177839 -424.222359  35.840 -1963.113588 -1975.830058 -1987.684958 -1821.628507
59244    gdb_59245                CC(O)C1C2OC2C1O       2.61564    1.487910    1.316820   3.1204   70.17 -0.2510  0.0740  0.3249  1055.8792  0.159011 -460.121794 -460.113533 -460.112589 -460.154245  32.680 -1785.071715 -1796.774130 -1807.443038 -1655.668064
59245    gdb_59246               CC(C)C1C2CC=CC12       2.67168    1.282340    1.148040   0.1752   89.73 -0.2222  0.0222  0.2444  1232.2940  0.206375 -351.161204 -351.152194 -351.151250 -351.194775  35.344 -2219.144163 -2233.932668 -2246.973560 -2064.469469
59246    gdb_59247               CC(C)C1C2OC=NC12       2.85785    1.333700    1.187680   1.4210   77.58 -0.2400  0.0146  0.2547  1147.4026  0.171362 -403.149067 -403.140511 -403.139567 -403.182798  32.448 -1926.590682 -1938.997162 -1950.259066 -1791.508702
59247    gdb_59248               CC(O)C1C2C=CCN12       2.82673    1.334200    1.203280   1.4132   79.45 -0.2155  0.0100  0.2254  1137.4561  0.171255 -403.122597 -403.114060 -403.113116 -403.155647  33.200 -1909.980519 -1922.398922 -1933.660826 -1774.471205
59248    gdb_59249               CC(O)C1C2CC=CC12       2.73847    1.282030    1.157480   1.5781   82.75 -0.2261  0.0215  0.2476  1185.3552  0.182851 -387.085600 -387.076803 -387.075859 -387.119128  34.169 -2035.368740 -2048.513171 -2060.368071 -1893.782001
59249    gdb_59250               CC(O)C1C2OC=NC12       2.94234    1.325890    1.190590   2.7994   70.68 -0.2455  0.0117  0.2571  1103.3547  0.147716 -439.071762 -439.063426 -439.062482 -439.105317  31.316 -1741.747866 -1752.514665 -1762.590577 -1619.670382
59250    gdb_59251               CN(C)C1C2OC=NC12       2.87504    1.484630    1.331430   1.7551   75.17 -0.2173  0.0201  0.2374  1052.7651  0.159736 -419.180592 -419.172257 -419.171313 -419.213601  31.306 -1797.768732 -1809.424712 -1820.093620 -1668.611064
59251    gdb_59252                CC(C)C1C2CCC12C       2.34101    1.247390    1.043970   0.2559   93.01 -0.2377  0.0841  0.3218  1347.7069  0.228150 -352.342487 -352.332390 -352.331445 -352.377102  38.887 -2332.558257 -2348.441765 -2362.668021 -2165.167721
59252    gdb_59253                CC(C)C1C2CCC12O       2.38074    1.260710    1.050380   1.3893   85.71 -0.2266  0.0765  0.3031  1296.6506  0.204662 -388.266441 -388.256717 -388.255772 -388.300773  37.602 -2148.505475 -2162.845310 -2175.885575 -1994.052292
59253    gdb_59254                CC(C)C1C2COC12C       2.48633    1.267420    1.050960   1.4588   85.93 -0.2272  0.0797  0.3069  1298.1941  0.203948 -388.262223 -388.252307 -388.251362 -388.296875  37.426 -2145.858642 -2160.077996 -2173.118260 -1991.606262
59254    gdb_59255                CC(C)C1C2OCC12C       2.40534    1.253050    1.059760   1.6908   85.75 -0.2276  0.0770  0.3045  1303.5063  0.203930 -388.257956 -388.248030 -388.247086 -388.292722  37.358 -2143.181061 -2157.394140 -2170.435032 -1989.000217
59255    gdb_59256                CC(C)C1C2OCC12O       2.44466    1.266410    1.064710   1.1439   78.55 -0.2242  0.0621  0.2863  1253.1276  0.180480 -424.179431 -424.169927 -424.168983 -424.213685  36.048 -1957.572684 -1970.272838 -1982.127739 -1816.185494
59256    gdb_59257                CC(O)C1C2CCC12C       2.39133    1.239080    1.075550   1.5281   85.97 -0.2373  0.0766  0.3139  1294.2437  0.204491 -388.267314 -388.257359 -388.256415 -388.302198  37.791 -2149.053290 -2163.248171 -2176.289063 -1994.946492
59257    gdb_59258                CC(O)C1C2CCC12O       2.44733    1.244160    1.061910   1.1249   78.43 -0.2402  0.0693  0.3095  1251.6712  0.181043 -424.190340 -424.180782 -424.179838 -424.224596  36.535 -1964.418180 -1977.084449 -1988.939349 -1823.032244
59258    gdb_59259                CC(O)C1C2COC12C       2.54986    1.276040    1.056630   1.6596   79.10 -0.2288  0.0764  0.3052  1249.9840  0.180460 -424.186036 -424.176375 -424.175430 -424.220490  36.212 -1961.717381 -1974.319017 -1986.173289 -1820.455692
59259    gdb_59260                CC(O)C1C2OCC12C       2.46340    1.247750    1.104610   2.5575   78.68 -0.2296  0.0704  0.3000  1244.4417  0.180567 -424.182788 -424.173115 -424.172171 -424.217403  36.143 -1959.679232 -1972.273337 -1984.128237 -1818.518572
59260    gdb_59261                CC(O)C1C2OCC12O       2.50895    1.257330    1.127760   2.1419   71.41 -0.2268  0.0601  0.2869  1188.7874  0.157089 -460.104268 -460.095031 -460.094086 -460.138319  34.831 -1774.073992 -1785.163959 -1795.832239 -1645.674355
59261    gdb_59262                CC(O)C1N2CCC12C       2.50914    1.256060    1.069730   0.3435   82.09 -0.2250  0.0715  0.2966  1267.1052  0.192843 -404.305828 -404.296039 -404.295095 -404.340397  36.994 -2024.617000 -2038.026868 -2050.474764 -1876.689911
59262    gdb_59263                CC(C)C1C2CCCC12       2.51691    1.227600    1.105580   0.2362   91.67 -0.2552  0.0754  0.3306  1304.2032  0.230258 -352.366737 -352.357144 -352.356200 -352.401356  36.928 -2347.775350 -2363.975123 -2378.202007 -2180.387325
59263    gdb_59264                CC(C)C1C2CCOC12       2.71735    1.238620    1.101700   1.3970   84.97 -0.2321  0.0826  0.3147  1260.4363  0.206265 -388.284966 -388.275727 -388.274783 -388.319159  35.256 -2160.130079 -2174.774257 -2187.815149 -2005.589673
59264    gdb_59265                CC(C)C1C2COCC12       2.62073    1.270500    1.153210   1.4178   84.91 -0.2435  0.0781  0.3216  1233.5699  0.206546 -388.289340 -388.280182 -388.279238 -388.323156  35.140 -2162.874803 -2177.569809 -2190.610701 -2008.097826
59265    gdb_59266                CC(C)C1C2OCOC12       2.84248    1.268540    1.127050   1.0231   77.92 -0.2453  0.0862  0.3315  1205.0696  0.182151 -424.205862 -424.196899 -424.195955 -424.240082  33.637 -1974.158374 -1987.198011 -1999.052911 -1832.749849
59266    gdb_59267                CC(C)N1C2COCC12       2.67679    1.351310    1.209390   0.6901   82.15 -0.2205  0.0811  0.3016  1174.0066  0.194429 -404.326686 -404.317709 -404.316765 -404.360184  34.384 -2037.705583 -2051.624988 -2064.072884 -1889.106432
59267    gdb_59268                CC(O)C1C2CCCC12       2.62219    1.259640    1.145210   1.4064   84.70 -0.2488  0.0746  0.3235  1234.3795  0.207194 -388.291824 -388.282623 -388.281679 -388.326077  35.577 -2164.433536 -2179.101559 -2192.142451 -2009.930780
59268    gdb_59269                CC(O)C1C2CCCN12       2.63928    1.288310    1.168940   1.4576   81.21 -0.2220  0.0726  0.2946  1200.3912  0.195243 -404.329279 -404.320151 -404.319206 -404.363277  34.824 -2039.332714 -2053.157365 -2065.604633 -1891.047317
59269    gdb_59270                CC(O)C1C2CCOC12       2.94624    1.319550    1.234260   2.0545   77.68 -0.2415  0.0750  0.3165  1141.5484  0.183827 -424.210918 -424.202419 -424.201474 -424.244055  33.243 -1977.331060 -1990.661861 -2002.516133 -1835.242942
59270    gdb_59271                CC(O)C1C2COCC12       2.68386    1.281220    1.172190   2.7240   77.94 -0.2440  0.0711  0.3151  1180.6478  0.183084 -424.214335 -424.205409 -424.204465 -424.248218  33.929 -1979.475258 -1992.538113 -2004.393013 -1837.855262
59271    gdb_59272                CC(O)C1C2OCOC12       2.92496    1.264530    1.132830   2.2738   70.83 -0.2451  0.0725  0.3176  1157.0335  0.158686 -460.128943 -460.120284 -460.119340 -460.162678  32.429 -1789.557777 -1801.010443 -1811.679351 -1660.959847
59272    gdb_59273                CN(C)C1C2OCOC12       2.75688    1.419540    1.284030   1.3910   75.11 -0.2094  0.0788  0.2882  1098.4748  0.170506 -440.235319 -440.226478 -440.225534 -440.269065  32.608 -1844.038735 -1856.265748 -1867.527652 -1708.710145
59273    gdb_59274               CC(C)C1C=CC2CC12       2.93920    1.282630    0.999360   0.2016   90.38 -0.2243  0.0219  0.2462  1280.7549  0.206370 -351.159540 -351.150573 -351.149629 -351.193087  35.430 -2218.099988 -2232.915475 -2245.956367 -2063.410234
59274    gdb_59275               CC(C)C1C=CC2NC12       2.96206    1.310050    1.018060   1.3862   86.90 -0.2299  0.0143  0.2442  1248.0411  0.194961 -367.198590 -367.189734 -367.188790 -367.232160  34.620 -2094.000043 -2107.996004 -2120.443900 -1945.702096
59275    gdb_59276               CC(C)C1C=CC2OC12       3.00440    1.319940    1.026090   1.6535   82.77 -0.2436  0.0005  0.2441  1224.7648  0.182228 -387.082291 -387.073529 -387.072584 -387.115900  33.853 -2033.292312 -2046.458706 -2058.312979 -1891.756402
59276    gdb_59277               CC(O)C1C=CC2CC12       3.02786    1.280810    1.007900   1.2987   83.35 -0.2264  0.0172  0.2436  1232.8272  0.182813 -387.085375 -387.076659 -387.075714 -387.118636  34.252 -2035.227550 -2048.422809 -2060.277082 -1893.473267
59277    gdb_59278               CC(O)C1C=CC2CN12       3.12268    1.340100    1.045300   2.4069   79.75 -0.2273  0.0034  0.2307  1179.7011  0.171459 -403.124843 -403.116453 -403.115509 -403.157671  33.014 -1911.389904 -1923.900551 -1935.162455 -1775.741283
59278    gdb_59279               CC(O)C1C=CC2NC12       3.05187    1.309560    1.029690   2.0655   79.87 -0.2320  0.0102  0.2422  1198.5521  0.171491 -403.124834 -403.116282 -403.115337 -403.157958  33.389 -1911.384256 -1923.793247 -1935.054523 -1775.921379
59279    gdb_59280               CC(O)C1C=CC2OC12       3.09688    1.318400    1.037700   3.0120   75.74 -0.2440 -0.0037  0.2404  1175.9000  0.158670 -423.008019 -422.999544 -422.998600 -423.041157  32.657 -1850.352731 -1861.921487 -1872.590395 -1721.636202
59280    gdb_59281                CC(C)C1C=CCC1=O       2.43059    1.422330    0.961190   2.4340   84.46 -0.2368 -0.0172  0.2196  1270.7182  0.181632 -387.130253 -387.120992 -387.120048 -387.164696  34.994 -2063.388899 -2076.242166 -2088.097066 -1922.376332
59281    gdb_59282                CC(C)C1C=CNC1=O       2.50672    1.448190    0.969460   3.0752   80.85 -0.2155 -0.0033  0.2122  1235.4338  0.170877 -403.202889 -403.193763 -403.192819 -403.236841  34.586 -1960.364471 -1972.413272 -1983.675176 -1825.421171
59282    gdb_59283                CC(C)C1N=CNC1=N       2.48794    1.492290    0.988320   3.4658   82.23 -0.2315 -0.0055  0.2260  1219.8920  0.171634 -399.361840 -399.352687 -399.351743 -399.395820  34.401 -1899.232545 -1911.263775 -1922.525679 -1763.946624
59283    gdb_59284                CC(C)C1N=CNC1=O       2.51839    1.494020    0.990540   2.4507   76.89 -0.2449 -0.0179  0.2270  1199.5273  0.159645 -419.266507 -419.257601 -419.256657 -419.300273  33.219 -1851.681168 -1862.978840 -1873.647748 -1722.998524
59284    gdb_59285                CC(C)C1N=COC1=O       2.58154    1.484720    0.996600   1.7271   72.36 -0.2714 -0.0292  0.2422  1179.8656  0.147258 -439.142437 -439.133794 -439.132850 -439.176041  31.877 -1786.097064 -1796.671219 -1806.747131 -1664.050329
59285    gdb_59286                CC(C)N1C=CCC1=O       2.56876    1.317030    1.082600   3.0754   81.71 -0.2067  0.0013  0.2081  1221.7239  0.170472 -403.205346 -403.196160 -403.195216 -403.239604  34.318 -1961.906261 -1973.917411 -1985.179315 -1827.154978
59286    gdb_59287                CC(C)N1C=NCC1=N       2.56322    1.322470    1.085770   1.2792   82.13 -0.2182 -0.0020  0.2162  1217.9547  0.171780 -399.363603 -399.354461 -399.353517 -399.398214  33.824 -1900.338843 -1912.376976 -1923.638880 -1765.448881
59287    gdb_59288                CC(C)N1C=NCC1=O       2.58571    1.321130    1.088830   2.8327   77.12 -0.2420 -0.0140  0.2280  1199.1139  0.159471 -419.266238 -419.257271 -419.256327 -419.300431  32.884 -1851.512368 -1862.771762 -1873.440670 -1723.097671
59288    gdb_59289                CC(O)C1C=CCC1=O       2.67046    1.379300    1.134460   2.1601   76.46 -0.2460 -0.0249  0.2211  1151.4451  0.158222 -423.057633 -423.048719 -423.047775 -423.091708  33.554 -1881.485963 -1892.779242 -1903.448150 -1753.357410
59289    gdb_59290                CC(O)C1C=CNC1=O       2.68724    1.434110    1.171580   2.6457   72.86 -0.2203 -0.0081  0.2123  1104.4746  0.147712 -439.130166 -439.121488 -439.120544 -439.163619  32.926 -1778.396902 -1788.949093 -1799.025005 -1656.255412
59290    gdb_59291                CC(O)C1N=CNC1=N       2.59906    1.526710    1.010810   5.1758   75.02 -0.2386 -0.0163  0.2222  1154.5308  0.148641 -435.294383 -435.285831 -435.284887 -435.327576  32.414 -1720.569437 -1731.200067 -1741.275979 -1597.904605
59291    gdb_59292                CC(O)C1N=CNC1=O       2.63283    1.501200    1.209700   2.0684   68.83 -0.2506 -0.0214  0.2292  1065.5756  0.136372 -455.192568 -455.184038 -455.183094 -455.225989  31.717 -1668.950547 -1678.706429 -1688.189345 -1553.166351
59292    gdb_59293                CC(O)C1N=COC1=O       2.65585    1.520740    1.227120   1.1000   64.50 -0.2751 -0.0322  0.2429  1041.3520  0.123931 -475.068106 -475.059833 -475.058889 -475.101262  30.429 -1603.120460 -1612.149060 -1621.038980 -1493.907539
59293    gdb_59294                CN(C)C1C=CCC1=O       2.44517    1.532190    1.031700   2.5545   81.95 -0.2102 -0.0193  0.1909  1196.2402  0.170130 -403.156007 -403.146954 -403.146010 -403.190089  33.860 -1930.945594 -1943.040203 -1954.302107 -1796.083870
59294    gdb_59295                CN(C)C1C=CNC1=O       2.58844    1.524450    1.012520   3.1213   78.32 -0.2079 -0.0112  0.1967  1178.7258  0.159262 -419.227427 -419.218522 -419.217578 -419.261091  33.445 -1827.158116 -1838.456415 -1849.125323 -1698.411467
59295    gdb_59296                 CC(C)C1C=CCC1C       2.50642    1.256610    0.962330   0.1383   93.84 -0.2321  0.0278  0.2599  1364.0723  0.229008 -352.377955 -352.368107 -352.367163 -352.412057  38.542 -2354.814746 -2370.854504 -2385.081388 -2187.102298
59296    gdb_59297                 CC(C)C1C=CCC1O       2.59106    1.289590    0.976270   1.3455   86.93 -0.2443  0.0181  0.2624  1307.5206  0.205460 -388.307536 -388.297928 -388.296984 -388.341607  37.247 -2174.292957 -2188.705584 -2201.746476 -2019.675995
59297    gdb_59298                 CC(C)C1N=COC1C       2.58064    1.328080    0.989950   1.5977   82.04 -0.2440  0.0226  0.2667  1274.7686  0.193989 -404.376114 -404.366558 -404.365614 -404.410272  35.940 -2068.722098 -2082.278175 -2094.726071 -1920.537103
59298    gdb_59299                 CC(O)C1C=CCC1C       2.21030    1.468010    0.978130   1.3046   86.87 -0.2337  0.0230  0.2567  1286.4345  0.205425 -388.305409 -388.295706 -388.294762 -388.339613  37.419 -2172.958245 -2187.311259 -2200.352151 -2018.424742
59299    gdb_59300                 CC(O)C1C=CCC1O       2.61549    1.357080    0.980640   2.5272   79.92 -0.2393  0.0234  0.2626  1246.9885  0.182652 -424.237176 -424.228056 -424.227112 -424.270955  35.309 -1993.808191 -2006.749309 -2018.604209 -1852.122934
59300    gdb_59301                 CC(O)C1N=COC1C       2.60404    1.380280    0.993520   0.9936   75.05 -0.2430  0.0206  0.2636  1218.3084  0.170488 -440.304588 -440.295259 -440.294315 -440.338747  34.725 -1887.505656 -1899.426445 -1910.688349 -1752.436227
59301    gdb_59302               CC(C)C1CC(=O)C1C       2.37927    1.183650    1.066880   2.8312   85.56 -0.2350 -0.0124  0.2226  1307.6289  0.203521 -388.309691 -388.299403 -388.298459 -388.344753  38.376 -2175.645239 -2189.631160 -2202.672052 -2021.650138
59302    gdb_59303               CC(C)C1CC(=O)C1O       2.39997    1.276310    0.984020   2.0806   78.86 -0.2510 -0.0275  0.2235  1282.4185  0.180127 -424.236640 -424.226667 -424.225723 -424.271448  36.999 -1993.471846 -2005.877699 -2017.732599 -1852.432296
59303    gdb_59304               CC(C)C1CC(=O)N1C       2.62646    1.176570    1.008320   3.7990   83.49 -0.2380  0.0385  0.2765  1305.8687  0.192816 -404.383939 -404.373701 -404.372756 -404.419213  37.163 -2073.632356 -2086.760472 -2099.207740 -1926.147661
59304    gdb_59305               CC(C)C1NC(=O)C1C       2.60706    1.122490    0.995720   3.7394   82.83 -0.2414  0.0381  0.2795  1333.7035  0.192681 -404.382650 -404.372291 -404.371347 -404.418356  37.771 -2072.823497 -2085.875684 -2098.323580 -1925.609885
59305    gdb_59306               CC(C)C1NC(=O)C1O       2.75038    1.197640    0.924940   2.6599   76.03 -0.2494  0.0214  0.2707  1302.1796  0.169195 -440.309665 -440.299624 -440.298680 -440.344668  36.493 -1890.691520 -1902.165522 -1913.427426 -1756.151707
59306    gdb_59307               CC(C)C1OC(=N)C1C       2.63909    1.203810    0.910890   2.7381   83.91 -0.2570  0.0311  0.2881  1358.0334  0.192892 -404.365838 -404.355786 -404.354842 -404.400813  37.212 -2062.273816 -2075.518648 -2087.966544 -1914.601495
59307    gdb_59308               CC(C)C1OC(=N)C1N       2.61728    1.235310    0.928980   1.5024   80.59 -0.2473  0.0211  0.2685  1320.0148  0.182201 -420.410293 -420.400347 -420.399403 -420.445091  36.760 -1941.565557 -1953.987725 -1965.842625 -1800.159541
59308    gdb_59309               CC(C)C1OC(=N)C1O       2.69495    1.247340    0.949370   1.3092   76.84 -0.2685  0.0134  0.2819  1284.8933  0.169166 -440.289290 -440.279359 -440.278415 -440.324295  36.044 -1877.906024 -1889.449052 -1900.710956 -1743.367467
59309    gdb_59310               CC(C)C1OC(=O)C1C       2.63924    1.206210    0.911840   4.1349   78.74 -0.2673  0.0138  0.2810  1335.9720  0.180906 -424.270554 -424.260658 -424.259714 -424.305400  36.180 -2014.753186 -2027.207358 -2039.062258 -1873.737481
59310    gdb_59311               CC(C)C1OC(=O)C1N       2.61913    1.235140    0.927860   3.0831   75.44 -0.2459  0.0040  0.2499  1300.0511  0.170189 -440.314163 -440.304387 -440.303443 -440.348809  35.760 -1893.514055 -1905.154347 -1916.416251 -1758.750222
59311    gdb_59312               CC(C)C1OC(=O)C1O       2.71136    1.243670    0.944250   2.8382   71.86 -0.2664 -0.0031  0.2634  1267.8733  0.157115 -460.191694 -460.181918 -460.180974 -460.226550  35.037 -1828.934594 -1839.686333 -1850.355241 -1701.040102
59312    gdb_59313               CC(C)N1CC(=O)C1C       2.73940    1.154310    0.873400   2.6450   84.16 -0.2283 -0.0207  0.2076  1383.9979  0.191291 -404.353156 -404.343015 -404.342071 -404.388053  37.568 -2054.315746 -2067.504731 -2079.952627 -1906.594480
59313    gdb_59314               CC(O)C1CC(=O)C1C       2.86598    1.106400    0.868930   3.6489   79.28 -0.2342 -0.0158  0.2183  1363.5867  0.179771 -424.239157 -424.229059 -424.228115 -424.274471  37.238 -1995.051286 -2007.378701 -2019.233601 -1854.329256
59314    gdb_59315               CC(O)C1CC(=O)C1O       3.04638    1.084470    0.884880   1.9803   72.42 -0.2354 -0.0312  0.2042  1320.4924  0.156172 -460.157548 -460.147654 -460.146710 -460.192627  36.049 -1807.507672 -1818.185365 -1828.854273 -1679.753114
59315    gdb_59316               CC(O)C1CC(=O)N1C       2.70345    1.226490    1.040500   5.1908   77.08 -0.2347  0.0458  0.2805  1237.7850  0.169187 -440.309390 -440.299346 -440.298401 -440.344849  35.934 -1890.518955 -1901.991074 -1913.252351 -1756.265287
59316    gdb_59317               CC(O)C1NC(=N)C1O       2.74666    1.172260    1.017820   2.2297   73.56 -0.2359  0.0230  0.2589  1234.2815  0.157651 -456.326677 -456.316687 -456.315743 -456.361708  36.400 -1752.762531 -1763.379356 -1774.048264 -1624.617663
59317    gdb_59318               CC(O)C1NC(=O)C1C       2.79233    1.154810    0.889990   4.0492   76.09 -0.2433  0.0345  0.2778  1325.3965  0.169081 -440.311954 -440.301911 -440.300967 -440.346971  36.614 -1892.127888 -1903.600635 -1914.862539 -1757.596861
59318    gdb_59319               CC(O)C1NC(=O)C1O       2.70711    1.181550    1.038100   1.3529   68.41 -0.2510  0.0169  0.2679  1203.6249  0.145506 -476.231783 -476.221887 -476.220943 -476.266949  35.388 -1705.486631 -1715.273889 -1725.349801 -1584.164041
59319    gdb_59320               CC(O)C1OC(=N)C1C       2.70630    1.216440    0.920810   2.8593   76.77 -0.2571  0.0289  0.2860  1301.8873  0.169188 -440.290790 -440.280919 -440.279975 -440.325654  36.088 -1878.847287 -1890.427966 -1901.689870 -1744.220251
59320    gdb_59321               CC(O)C1OC(=N)C1N       2.72468    1.235000    0.937570   3.8623   73.33 -0.2425  0.0194  0.2619  1266.2215  0.158389 -456.332903 -456.323214 -456.322270 -456.367489  35.601 -1756.669402 -1767.475107 -1778.144015 -1628.245293
59321    gdb_59322               CC(O)C1OC(=N)C1O       2.64668    1.239600    1.084780   0.3740   68.91 -0.2671  0.0080  0.2751  1176.7916  0.145800 -476.211639 -476.202074 -476.201130 -476.246423  34.652 -1692.846090 -1702.841053 -1712.916965 -1571.283791
59322    gdb_59323               CC(O)C1OC(=O)C1C       2.70764    1.218980    0.921700   3.8681   71.65 -0.2701  0.0111  0.2812  1279.7826  0.157219 -460.195542 -460.185827 -460.184883 -460.230290  35.053 -1831.349248 -1842.139266 -1852.808174 -1703.386986
59323    gdb_59324               CC(O)C1OC(=O)C1N       2.71684    1.235510    0.935400   4.6790   68.23 -0.2532  0.0015  0.2547  1247.5766  0.146403 -476.237283 -476.227744 -476.226800 -476.271788  34.593 -1708.937930 -1718.949209 -1729.025121 -1587.200557
59324    gdb_59325               CC(O)C1OC(=O)C1O       2.62502    1.246680    1.085480   1.9457   64.12 -0.2702 -0.0088  0.2614  1157.4961  0.133809 -496.114238 -496.104861 -496.103917 -496.148793  33.618 -1643.997024 -1653.221406 -1662.704322 -1529.028590
59325    gdb_59326              CC(C)C1CC(=O)C=C1       3.43793    1.010480    0.823710   3.7175   85.89 -0.2348 -0.0431  0.1917  1424.6830  0.182139 -387.137274 -387.128052 -387.127108 -387.171624  34.798 -2067.794640 -2080.672379 -2092.527279 -1926.723714
59326    gdb_59327              CC(C)C1NC(=O)C=C1       3.44020    1.070860    0.858980   4.4050   82.21 -0.2405 -0.0269  0.2136  1364.2427  0.170962 -403.206229 -403.197056 -403.196112 -403.240347  34.478 -1962.460351 -1974.479659 -1985.741563 -1827.621218
59327    gdb_59328              CC(C)C1OC(=O)C=C1       3.36997    1.128830    0.896260   4.7192   78.40 -0.2668 -0.0435  0.2233  1310.2586  0.158785 -423.086667 -423.077862 -423.076918 -423.120370  32.901 -1899.705059 -1911.066737 -1921.735645 -1771.343073
59328    gdb_59329              CC(O)C1CC(=O)C=C1       3.71683    1.011830    0.941150   4.9695   78.56 -0.2306 -0.0382  0.1925  1304.5687  0.158527 -423.063121 -423.054113 -423.053168 -423.097262  33.601 -1884.929732 -1896.164026 -1906.832306 -1756.842595
59329    gdb_59330              CC(O)C1NC(=O)C=C1       3.56823    1.076230    0.866140   4.5134   74.98 -0.2422 -0.0256  0.2166  1307.7494  0.147414 -439.132487 -439.123592 -439.122648 -439.166203  33.254 -1779.853350 -1790.269372 -1800.345284 -1657.876895
59330    gdb_59331              CC(O)C1OC(=N)C=C1       3.45440    1.130180    0.900730   3.2028   77.13 -0.2422 -0.0326  0.2096  1281.1944  0.147262 -439.106873 -439.098132 -439.097187 -439.140463  32.762 -1763.780334 -1774.292993 -1784.368277 -1641.724814
59331    gdb_59332              CC(C)C1CC(C1)(C)C       3.06187    0.870800    0.826490   0.0276   96.56 -0.2741  0.0819  0.3561  1630.6934  0.250342 -353.569145 -353.558217 -353.557273 -353.604494  42.158 -2474.445572 -2491.584725 -2506.997601 -2294.144666
59332    gdb_59333              CC(C)C1CC(C)(C)O1       2.94091    1.050710    0.950700   1.4297   89.00 -0.2378  0.0778  0.3156  1430.1077  0.226420 -389.500094 -389.489376 -389.488431 -389.535407  40.664 -2294.782215 -2310.275412 -2324.501669 -2127.573657
59333    gdb_59334              CC(C)C1CC(C)(O)C1       3.15993    0.871870    0.823780   1.3109   89.46 -0.2510  0.0746  0.3256  1580.9118  0.226674 -389.497908 -389.487227 -389.486283 -389.533063  41.057 -2293.410481 -2308.926896 -2323.153780 -2126.102776
59334    gdb_59335              CC(O)C1CC(C)(C)C1       3.14395    0.867960    0.828370   1.4610   89.34 -0.2543  0.0741  0.3284  1579.4426  0.226625 -389.494728 -389.483975 -389.483031 -389.530147  41.063 -2291.415002 -2306.886236 -2321.113120 -2124.272960
59335    gdb_59336              CC(O)C1CC(C)(C)O1       3.08240    1.084320    0.982940   1.6335   82.00 -0.2490  0.0734  0.3224  1354.1688  0.203447 -425.430850 -425.420640 -425.419696 -425.465614  38.939 -2114.997749 -2129.031988 -2142.072880 -1960.559627
59336    gdb_59337              CC(O)C1CC(C)(O)C1       3.25176    0.867810    0.824910   2.0658   82.27 -0.2509  0.0710  0.3219  1530.8272  0.203022 -425.423327 -425.412830 -425.411886 -425.458485  39.940 -2110.276999 -2124.131143 -2137.172035 -1956.086115
59337    gdb_59338               CC(C)C1CC(C)C1=O       2.76126    1.083470    0.848760   2.5240   86.85 -0.2329 -0.0154  0.2175  1463.1351  0.203491 -388.317567 -388.307161 -388.306217 -388.353067  38.333 -2180.587500 -2194.499374 -2207.540266 -2026.867248
59338    gdb_59339               CC(C)C1CC(O)C1=O       2.95781    1.066570    0.845140   2.1987   79.46 -0.2466 -0.0268  0.2198  1409.2905  0.179956 -424.239074 -424.228897 -424.227953 -424.274286  37.117 -1994.999203 -2007.277044 -2019.131944 -1854.213166
59339    gdb_59340               CC(C)C1CN(C)C1=O       2.86310    1.107920    0.853730   3.3967   84.95 -0.2405  0.0379  0.2784  1430.2832  0.192979 -404.385125 -404.374789 -404.373845 -404.420573  37.044 -2074.376582 -2087.443201 -2099.891098 -1927.001073
59340    gdb_59341               CC(C)C1NC(C)C1=O       2.60672    1.149510    0.890290   2.4244   83.73 -0.2392 -0.0230  0.2161  1404.0926  0.192189 -404.358783 -404.348562 -404.347618 -404.394038  37.626 -2057.846740 -2070.985523 -2083.433419 -1910.350122
59341    gdb_59342               CC(C)C1OC(C)C1=O       2.46755    1.223820    0.939150   0.9960   79.86 -0.2492 -0.0296  0.2197  1343.4315  0.179427 -424.241087 -424.230919 -424.229975 -424.276418  36.799 -1996.262379 -2008.545867 -2020.400767 -1855.551016
59342    gdb_59343               CC(C)N1CC(C)C1=O       2.77606    1.111600    0.995470   3.3888   83.92 -0.2352  0.0370  0.2722  1352.5692  0.192959 -404.386732 -404.376438 -404.375494 -404.422843  37.070 -2075.384989 -2088.477964 -2100.925860 -1928.425518
59343    gdb_59344               CC(C)N1CC(O)C1=O       2.81931    1.126560    0.991330   2.5771   76.65 -0.2401  0.0228  0.2629  1297.7771  0.169297 -440.306986 -440.296880 -440.295936 -440.343138  35.877 -1889.010423 -1900.443637 -1911.705541 -1755.191619
59344    gdb_59345               CC(O)C1CC(C)C1=O       2.87305    1.122330    1.032070   2.3390   79.00 -0.2407 -0.0222  0.2185  1298.0773  0.180478 -424.244962 -424.235023 -424.234079 -424.279997  36.700 -1998.693976 -2011.121164 -2022.976064 -1857.796870
59345    gdb_59346               CC(O)C1CC(O)C1=O       3.07624    1.105240    1.020690   2.1181   71.85 -0.2507 -0.0341  0.2166  1249.6932  0.156974 -460.166634 -460.156959 -460.156015 -460.201344  35.420 -1813.209218 -1824.024336 -1834.693244 -1685.223110
59346    gdb_59347               CC(O)C1CN(C)C1=O       2.87543    1.178360    1.044720   2.5338   77.03 -0.2442  0.0305  0.2747  1257.3418  0.169921 -440.312554 -440.302669 -440.301725 -440.347568  35.473 -1892.504393 -1904.076287 -1915.338191 -1757.971484
59347    gdb_59348               CC(O)C1NC(C)C1=O       2.63256    1.210260    1.123890   2.4510   75.69 -0.2380 -0.0288  0.2092  1226.0052  0.168748 -440.282650 -440.272785 -440.271841 -440.317753  36.235 -1873.739364 -1885.323808 -1896.585712 -1739.262303
59348    gdb_59349               CC(O)C1OC(C)C1=O       2.44152    1.216790    1.097300   1.8445   72.06 -0.2519 -0.0361  0.2158  1217.8915  0.156261 -460.164312 -460.154562 -460.153618 -460.199279  35.291 -1811.752142 -1822.520197 -1833.189105 -1683.927304
59349    gdb_59350               CC1CC(N(C)C)C1=O       2.88561    1.129860    0.881050   2.6339   84.23 -0.2116 -0.0191  0.1925  1401.2896  0.191956 -404.345496 -404.335344 -404.334400 -404.380573  37.194 -2049.509027 -2062.691109 -2075.139005 -1901.900713
59350    gdb_59351               CN(C)C1CC(O)C1=O       3.07847    1.080010    1.002440   1.9428   76.41 -0.2061 -0.0286  0.1775  1287.9485  0.168651 -440.265429 -440.255456 -440.254512 -440.300470  36.047 -1862.933031 -1874.449704 -1885.711608 -1728.417065
59351    gdb_59352               CN(C)C1CN(C)C1=O       2.97335    1.125540    1.004710   2.8161   81.39 -0.2026  0.0331  0.2357  1309.8734  0.181669 -420.411378 -420.401230 -420.400285 -420.446683  35.974 -1942.246404 -1954.541815 -1966.396088 -1801.158535
59352    gdb_59353                CC(C)C1CC(C)C1C       2.77512    1.016520    0.845210   0.1114   96.03 -0.2731  0.0759  0.3490  1545.6532  0.250960 -353.564260 -353.553351 -353.552407 -353.599550  41.796 -2471.380191 -2488.531267 -2503.944143 -2291.042262
59353    gdb_59354                CC(C)C1CC(C)C1O       2.82089    1.049530    0.862710   1.3329   89.04 -0.2497  0.0575  0.3072  1483.3960  0.227052 -389.491657 -389.480787 -389.479842 -389.527339  40.757 -2289.487922 -2304.885738 -2319.111994 -2122.510914
59354    gdb_59355                CC(C)C1CC(O)C1C       2.83420    1.025370    0.853050   1.2438   88.79 -0.2507  0.0719  0.3226  1480.3175  0.227155 -389.490191 -389.479381 -389.478437 -389.525561  40.761 -2288.567994 -2304.003460 -2318.230344 -2121.395203
59355    gdb_59356                CC(C)C1CC(O)C1O       2.92456    1.060460    0.879420   1.0067   81.64 -0.2475  0.0541  0.3016  1411.2630  0.204173 -425.419999 -425.409631 -425.408687 -425.455153  38.974 -2108.188649 -2122.123741 -2135.164633 -1953.995255
59356    gdb_59357                CC(C)C1OC(C)C1C       2.61244    1.128410    0.907230   1.5539   89.10 -0.2374  0.0778  0.3151  1441.6958  0.227001 -389.493536 -389.482755 -389.481811 -389.529203  40.247 -2290.667011 -2306.120675 -2320.347559 -2123.680591
59357    gdb_59358                CC(C)C1OC(C)C1O       2.50856    1.205160    0.956820   0.3876   81.87 -0.2475  0.0521  0.2996  1356.0814  0.203508 -425.420840 -425.410304 -425.409360 -425.456555  38.964 -2108.716384 -2122.546055 -2135.586947 -1954.875023
59358    gdb_59359                CC(O)C1CC(C)C1C       2.83839    1.032390    0.850460   1.4389   88.84 -0.2529  0.0697  0.3226  1487.1396  0.227361 -389.491000 -389.480275 -389.479330 -389.526257  40.665 -2289.075648 -2304.564453 -2318.790710 -2121.831950
59359    gdb_59360                CC(O)C1CC(C)C1O       2.92277    1.091760    0.889400   2.8291   81.94 -0.2449  0.0540  0.2988  1401.8988  0.204414 -425.421152 -425.410891 -425.409947 -425.456334  38.816 -2108.912167 -2122.914403 -2135.955295 -1954.736343
59360    gdb_59361                CC(O)C1CC(O)C1C       2.89938    1.040960    0.858560   2.6571   81.74 -0.2473  0.0668  0.3141  1422.6662  0.203771 -425.416421 -425.405881 -425.404937 -425.451584  39.516 -2105.943422 -2119.770583 -2132.811475 -1951.755675
59361    gdb_59362                CC(O)C1CC(O)C1O       2.94072    1.045450    0.935840   0.9971   74.23 -0.2510  0.0502  0.3011  1330.3312  0.180961 -461.341653 -461.331591 -461.330646 -461.376691  37.668 -1922.692596 -1935.041973 -1946.896246 -1781.541349
59362    gdb_59363                CC(O)C1OC(C)C1C       2.52423    1.184720    0.939840   1.0439   81.74 -0.2384  0.0697  0.3081  1364.1162  0.203421 -425.419406 -425.408820 -425.407876 -425.455281  39.074 -2107.816536 -2121.614832 -2134.655724 -1954.075576
59363    gdb_59364                CC(O)C1OC(C)C1O       2.50824    1.209150    1.105280   3.3952   74.48 -0.2449  0.0541  0.2990  1235.2423  0.180141 -461.343429 -461.333200 -461.332256 -461.378798  37.612 -1923.807052 -1936.051635 -1947.906535 -1782.863511
59364    gdb_59365               CC(C)C1CC(C)C=C1       3.19553    0.965890    0.799200   0.1341   95.31 -0.2339  0.0272  0.2611  1562.3929  0.228664 -352.383226 -352.373126 -352.372182 -352.418152  38.734 -2358.122346 -2374.003971 -2388.230856 -2190.926966
59365    gdb_59366               CC(C)C1CC(O)C=C1       3.23466    0.965470    0.802010   1.7093   87.66 -0.2443  0.0136  0.2580  1502.2711  0.205373 -388.307916 -388.298127 -388.297183 -388.342675  37.408 -2174.531411 -2188.830458 -2201.871350 -2020.346174
59366    gdb_59367               CC(C)C1OC(C)C=C1       2.90508    1.123650    0.916920   1.3159   88.41 -0.2292  0.0165  0.2457  1396.4666  0.204316 -388.310690 -388.300764 -388.299820 -388.345663  37.366 -2176.272121 -2190.485199 -2203.526091 -2022.221171
59367    gdb_59368               CC(O)C1CC(C)C=C1       2.82864    1.172230    1.063240   1.4480   87.29 -0.2424  0.0160  0.2584  1291.1211  0.205859 -388.311037 -388.301400 -388.300456 -388.345212  37.133 -2176.489866 -2190.884295 -2203.925187 -2021.938164
59368    gdb_59369               CC(O)C1CC(O)C=C1       2.75551    1.295870    1.150940   2.4119   79.71 -0.2441  0.0020  0.2461  1180.5104  0.182765 -424.238472 -424.229445 -424.228501 -424.271786  35.242 -1994.621443 -2007.620919 -2019.475819 -1852.644394
59369    gdb_59370               CC(O)C1OC(C)C=C1       2.98617    1.122010    0.918660   0.8846   81.03 -0.2288  0.0165  0.2452  1346.0657  0.180803 -424.236764 -424.227117 -424.226172 -424.271359  36.158 -1993.549657 -2006.160078 -2018.014351 -1852.376448
59370    gdb_59371               CC(C)C1CC(C1)C#C       3.49691    0.839770    0.780940   0.8463   92.38 -0.2529  0.0533  0.3062  1585.7401  0.203826 -351.122685 -351.112483 -351.111539 -351.157905  38.574 -2194.973144 -2209.013658 -2222.054550 -2041.333213
59371    gdb_59372               CC(C)C1CC(C1)C#N       3.55410    0.839200    0.777280   4.2623   86.98 -0.2986  0.0342  0.3328  1558.4550  0.193657 -367.231761 -367.221922 -367.220978 -367.266843  36.436 -2114.815144 -2128.194263 -2140.642159 -1967.465991
59372    gdb_59373               CC(C)C1CC(N1)C#N       4.44348    0.815240    0.729590   5.1372   83.87 -0.2460  0.0183  0.2643  1575.3479  0.182373 -383.269392 -383.259671 -383.258727 -383.304238  35.817 -1989.824764 -2002.388749 -2014.243649 -1848.704892
59373    gdb_59374               CC(C)C1CC(O1)C#C       4.12029    0.875540    0.826670   1.6756   85.37 -0.2512  0.0244  0.2756  1482.8296  0.180075 -387.044742 -387.034777 -387.033833 -387.080180  36.811 -2009.729977 -2022.141477 -2033.996377 -1869.341781
59374    gdb_59375               CC(C)C1CC(O1)C#N       4.10081    0.879120    0.827010   4.4839   79.85 -0.2757  0.0030  0.2787  1452.5367  0.169764 -403.150758 -403.141131 -403.140187 -403.186093  34.775 -1927.651800 -1939.386218 -1950.648122 -1793.576344
59375    gdb_59376               CC(C)N1CC(C1)C#N       4.07026    0.833550    0.757280   3.7642   85.09 -0.2335  0.0249  0.2583  1548.0050  0.182098 -383.269331 -383.259739 -383.258795 -383.303942  35.401 -1989.786486 -2002.431420 -2014.286320 -1848.519150
59376    gdb_59377               CC(O)C1CC(C1)C#C       4.45088    0.800250    0.722810   1.6307   85.91 -0.2533  0.0492  0.3025  1588.0222  0.180388 -387.048128 -387.038169 -387.037225 -387.083076  37.418 -2011.854722 -2024.269988 -2036.124888 -1871.159047
59377    gdb_59378               CC(O)C1CC(C1)C#N       4.46176    0.800170    0.722180   4.4649   80.33 -0.2772  0.0287  0.3058  1556.7888  0.170299 -403.156760 -403.147194 -403.146250 -403.191546  35.216 -1931.418109 -1943.190805 -1954.452709 -1796.998151
59378    gdb_59379               CC(O)C1CC(N1)C#N       4.42445    0.861370    0.839680   6.5250   76.68 -0.2445  0.0225  0.2670  1419.7048  0.158891 -419.197072 -419.187617 -419.186672 -419.231652  34.514 -1808.110080 -1819.063250 -1829.731530 -1679.938229
59379    gdb_59380               CC(O)C1CC(O1)C#C       4.34364    0.889780    0.846620   1.2779   78.24 -0.2596  0.0176  0.2773  1414.6481  0.157097 -422.974569 -422.965105 -422.964161 -423.009265  35.136 -1829.362555 -1840.310705 -1850.979613 -1701.623685
59380    gdb_59381               CC(O)C1CC(O1)C#N       4.34026    0.892730    0.846920   3.2503   72.78 -0.2778 -0.0031  0.2747  1384.3665  0.146680 -439.079951 -439.070797 -439.069853 -439.114557  33.194 -1746.886537 -1757.140034 -1767.215946 -1625.468566
59381    gdb_59382               CC(C)C1CC(C1)C=O       4.03935    0.763100    0.694740   3.1390   87.27 -0.2439 -0.0177  0.2263  1685.3835  0.203694 -388.300637 -388.290387 -388.289443 -388.336539  37.466 -2169.963773 -2183.973538 -2197.014431 -2016.495779
59382    gdb_59383               CC(C)C1CC(O1)C=O       4.20176    0.824220    0.787560   3.0406   79.54 -0.2452 -0.0326  0.2125  1527.7992  0.179844 -424.224042 -424.214020 -424.213076 -424.260033  35.793 -1985.566488 -1997.941593 -2009.796493 -1845.269281
59383    gdb_59384               CC(C)C1CN(C1)C=O       3.97230    0.811760    0.714590   4.4122   85.40 -0.2378  0.0282  0.2660  1626.2360  0.193190 -404.368889 -404.358767 -404.357823 -404.405126  36.143 -2064.188345 -2077.389252 -2089.837148 -1917.307941
59384    gdb_59385               CC(O)C1CC(C1)C=O       4.17035    0.761580    0.698560   3.6549   80.41 -0.2460 -0.0225  0.2235  1631.2754  0.180391 -424.225800 -424.215874 -424.214930 -424.261388  36.156 -1986.669649 -1999.104995 -2010.959895 -1846.119555
59385    gdb_59386               CC(O)C1CC(O1)C=O       4.34717    0.863770    0.832350   1.4092   72.04 -0.2494 -0.0353  0.2141  1425.9846  0.156680 -460.153348 -460.143801 -460.142857 -460.188801  34.137 -1804.872134 -1815.767573 -1826.436481 -1677.352265
59386    gdb_59387               CC(O)C1CN(C1)C=O       4.14123    0.812580    0.717850   5.1623   78.33 -0.2396  0.0265  0.2662  1570.9586  0.169603 -440.293725 -440.283814 -440.282870 -440.329944  34.958 -1880.689026 -1892.244604 -1903.506508 -1746.912265
59387    gdb_59388               CC(C)C1CC1(C)C#C       2.68300    0.966770    0.939250   0.9108   93.38 -0.2356  0.0575  0.2931  1451.9107  0.202495 -351.123396 -351.112617 -351.111673 -351.158677  40.688 -2195.419303 -2209.097744 -2222.138636 -2041.817650
59388    gdb_59389               CC(C)C1CC1(C)C#N       2.68819    0.972850    0.942880   4.3975   87.71 -0.2764  0.0388  0.3153  1421.8335  0.192318 -367.232486 -367.222043 -367.221099 -367.267746  38.497 -2115.270088 -2128.270192 -2140.718088 -1968.032631
59389    gdb_59390               CC(C)C1CC1(N)C#N       2.77054    0.988810    0.945260   5.0861   84.22 -0.2468  0.0301  0.2768  1389.5456  0.181097 -383.271613 -383.261213 -383.260268 -383.306783  38.270 -1991.218461 -2003.356368 -2015.210641 -1850.301903
59390    gdb_59391               CC(C)C1CC1(O)C#C       2.87099    0.989800    0.940760   1.0730   86.59 -0.2385  0.0353  0.2738  1397.5815  0.178747 -387.047099 -387.036614 -387.035670 -387.082187  39.421 -2011.209016 -2023.294211 -2035.149111 -1870.601191
59391    gdb_59392               CC(C)C1CC1(O)C#N       2.86824    0.994170    0.944930   3.7594   81.02 -0.2765  0.0157  0.2922  1368.6943  0.168607 -403.153879 -403.143802 -403.142857 -403.188747  37.207 -1929.610255 -1941.062295 -1952.323571 -1795.241753
59392    gdb_59393               CC(C)C1NC1(C)C#C       2.77514    0.960690    0.938800   0.9425   90.20 -0.2351  0.0391  0.2742  1437.2608  0.191064 -367.168110 -367.157388 -367.156444 -367.203605  39.862 -2074.873569 -2087.698598 -2100.146494 -1927.783577
59393    gdb_59394               CC(C)C1NC1(C)C#N       2.77394    0.966290    0.943520   3.2817   84.65 -0.2657  0.0184  0.2841  1407.3887  0.180804 -383.275166 -383.264790 -383.263846 -383.310556  37.734 -1993.448001 -2005.600968 -2017.455868 -1852.669494
59394    gdb_59395               CC(C)C1OC1(C)C#C       2.86349    0.953240    0.937360   1.8112   86.15 -0.2564  0.0291  0.2855  1426.4070  0.178171 -387.049644 -387.038992 -387.038048 -387.085195  39.161 -2012.806026 -2024.786428 -2036.641328 -1872.488739
59395    gdb_59396               CC(C)C1OC1(C)C#N       2.86461    0.957510    0.940660   4.3720   80.71 -0.2909  0.0079  0.2988  1397.8539  0.167867 -403.155412 -403.145114 -403.144170 -403.190732  37.100 -1930.572227 -1941.885586 -1953.147490 -1796.487358
59396    gdb_59397               CC(C)N1CC1(C)C#C       2.71960    1.026200    0.996270   1.4517   90.43 -0.2291  0.0461  0.2752  1379.1151  0.190295 -367.157932 -367.147326 -367.146382 -367.192981  39.877 -2068.486782 -2081.384602 -2093.832498 -1921.116921
59397    gdb_59398               CC(C)N1CC1(C)C#N       2.71787    1.032070    1.001540   4.8244   84.79 -0.2511  0.0264  0.2775  1350.2860  0.180076 -383.265701 -383.255432 -383.254488 -383.300618  37.768 -1987.508628 -1999.728738 -2011.583638 -1846.433310
59398    gdb_59399               CC(O)C1CC1(C)C#C       2.75779    0.990160    0.950420   1.3510   86.15 -0.2386  0.0539  0.2925  1391.2066  0.178894 -387.048634 -387.038020 -387.037076 -387.083938  39.527 -2012.172242 -2024.176489 -2036.031389 -1871.699960
59399    gdb_59400               CC(O)C1CC1(C)C#N       2.76511    0.998090    0.954170   4.0060   80.58 -0.2740  0.0360  0.3099  1360.6407  0.168854 -403.157319 -403.147129 -403.146185 -403.192378  37.255 -1931.768886 -1943.150017 -1954.411921 -1797.520238
59400    gdb_59401               CC(O)C1CC1(N)C#N       2.83571    1.020210    0.967360   5.1751   76.63 -0.2537  0.0336  0.2873  1321.7313  0.158024 -419.198959 -419.189038 -419.188093 -419.233546  36.839 -1809.294190 -1819.954940 -1830.623221 -1681.126731
59401    gdb_59402               CC(O)C1CC1(O)C#C       2.99655    1.017160    0.959450   2.6003   79.30 -0.2454  0.0255  0.2709  1330.2074  0.155688 -422.974452 -422.964430 -422.963486 -423.009081  37.759 -1829.289136 -1839.887136 -1850.556044 -1701.508224
59402    gdb_59403               CC(O)C1CC1(O)C#N       2.99976    1.018200    0.960200   3.9292   73.82 -0.2717  0.0060  0.2778  1304.7089  0.145384 -439.080194 -439.070523 -439.069579 -439.114712  35.662 -1747.039022 -1756.968097 -1767.044009 -1625.565830
59403    gdb_59404               CC(O)C1NC1(C)C#C       2.85661    0.975750    0.940170   1.9150   83.01 -0.2378  0.0366  0.2744  1384.8347  0.167477 -403.091919 -403.081370 -403.080426 -403.127521  38.696 -1890.729798 -1901.885653 -1913.147557 -1756.821887
59404    gdb_59405               CC(O)C1NC1(C)C#N       2.85695    0.983490    0.945420   3.1226   77.55 -0.2668  0.0162  0.2829  1353.9720  0.157221 -419.198679 -419.188489 -419.187545 -419.234115  36.566 -1809.118487 -1819.610438 -1830.279346 -1681.483784
59405    gdb_59406               CC(O)C1OC1(C)C#C       2.95774    0.949560    0.938180   1.0937   79.10 -0.2569  0.0258  0.2828  1382.5025  0.154511 -422.972702 -422.962257 -422.961313 -423.008253  38.001 -1828.190996 -1838.523559 -1849.192467 -1700.988646
59406    gdb_59407               CC(O)C1OC1(C)C#N       2.95632    0.959900    0.941020   3.7882   73.70 -0.2815  0.0050  0.2865  1351.5491  0.144174 -439.078074 -439.067951 -439.067007 -439.113572  35.953 -1745.708703 -1755.354144 -1765.430056 -1624.850469
59407    gdb_59408               CN(C)C1CC1(C)C#N       2.88442    1.014510    0.982120   4.3965   85.25 -0.2316  0.0367  0.2683  1352.4638  0.180871 -383.264868 -383.254702 -383.253758 -383.299596  37.313 -1986.985913 -1999.270657 -2011.125557 -1845.791996
59408    gdb_59409               CN(C)C1CC1(N)C#N       2.99821    1.032810    0.986960   5.1385   81.71 -0.2305  0.0312  0.2616  1318.0129  0.170112 -399.306175 -399.296299 -399.295355 -399.340540  36.726 -1864.302256 -1875.879797 -1887.141701 -1729.257927
59409    gdb_59410               CN(C)C1CC1(O)C#N       3.08576    1.048760    0.990240   5.7111   78.16 -0.2452  0.0215  0.2666  1290.8183  0.157417 -419.185425 -419.175817 -419.174873 -419.219694  35.559 -1800.801483 -1811.658644 -1822.327552 -1672.434477
59410    gdb_59411               CC(C)C1CC1(C)C=O       2.42847    1.034730    0.963520   2.7962   87.49 -0.2465 -0.0194  0.2271  1415.3969  0.202506 -388.306510 -388.295693 -388.294749 -388.342336  39.408 -2173.649133 -2187.303101 -2200.343993 -2020.133449
59411    gdb_59412               CC(C)C1CC1(O)C=O       2.55634    1.022540    0.980420   2.5919   80.55 -0.2464 -0.0254  0.2210  1369.2448  0.178923 -424.230942 -424.220577 -424.219633 -424.266093  38.108 -1989.896300 -2002.056169 -2013.911069 -1849.071985
59412    gdb_59413               CC(C)C1NC1(C)C=O       2.54233    1.033610    0.947040   2.2635   84.47 -0.2543 -0.0323  0.2220  1403.6481  0.191449 -404.351766 -404.341152 -404.340207 -404.387460  38.393 -2053.443509 -2066.335681 -2078.782950 -1906.222367
59413    gdb_59414               CC(C)C1OC1(C)C=O       2.99492    0.939340    0.886740   2.7781   80.75 -0.2529 -0.0331  0.2199  1441.9725  0.178228 -424.232450 -424.221788 -424.220844 -424.268621  37.955 -1990.842584 -2002.816083 -2014.670983 -1850.658328
59414    gdb_59415               CC(C)N1CC1(C)C=O       2.92429    0.996520    0.930460   3.1056   84.58 -0.2370 -0.0204  0.2165  1401.1322  0.190572 -404.342641 -404.332083 -404.331139 -404.378075  38.605 -2047.717489 -2060.644802 -2073.092698 -1900.333195
59415    gdb_59416               CC(O)C1CC1(C)C=O       2.49644    1.064670    0.968730   1.7079   80.30 -0.2498 -0.0224  0.2275  1355.5419  0.179191 -424.231804 -424.221266 -424.220322 -424.267410  38.102 -1990.437213 -2002.488523 -2014.343423 -1849.898415
59416    gdb_59417               CC(O)C1CC1(O)C=O       2.69896    1.075380    0.971640   3.2983   73.41 -0.2540 -0.0312  0.2227  1303.2162  0.155857 -460.157870 -460.147951 -460.147006 -460.192608  36.488 -1807.709729 -1818.371735 -1829.040015 -1679.741192
59417    gdb_59418               CC(O)C1NC1(C)C=O       2.62110    1.048580    0.944990   1.2128   77.29 -0.2561 -0.0350  0.2212  1352.4601  0.167836 -440.275788 -440.265343 -440.264399 -440.311616  37.243 -1869.433397 -1880.653886 -1891.915790 -1735.411280
59418    gdb_59419               CC(O)C1OC1(C)C=O       3.11565    0.932320    0.885780   2.9539   73.83 -0.2560 -0.0357  0.2203  1399.9118  0.154641 -460.155014 -460.144581 -460.143637 -460.191138  36.772 -1805.917564 -1816.257030 -1826.925938 -1678.818753
59419    gdb_59420                CC(C)C1CC11CCC1       3.30752    0.971240    0.880630   0.1452   93.63 -0.2504  0.0848  0.3352  1487.3864  0.228538 -352.338048 -352.328109 -352.327164 -352.372928  38.277 -2329.772745 -2345.755399 -2359.981655 -2162.548499
59420    gdb_59421                CC(C)C1CC11CCO1       3.33412    0.992560    0.908160   1.6438   86.25 -0.2194  0.0770  0.2963  1423.3994  0.204628 -388.260212 -388.250507 -388.249563 -388.294893  36.715 -2144.596721 -2158.948480 -2171.989372 -1990.362539
59421    gdb_59422                CC(C)C1CC11COC1       3.30188    0.975880    0.894340   1.9778   85.89 -0.2387  0.0669  0.3056  1430.6633  0.204808 -388.255681 -388.245984 -388.245040 -388.290398  36.461 -2141.753478 -2156.110256 -2169.151148 -1987.541886
59422    gdb_59423                CC(C)C1NC11COC1       3.55798    0.989960    0.882090   1.9979   82.57 -0.2417  0.0581  0.2998  1408.4171  0.193301 -404.301573 -404.291943 -404.290998 -404.336482  35.722 -2021.946950 -2035.456591 -2047.903859 -1874.233214
59423    gdb_59424                CC(C)C1OC11CCC1       3.09931    1.028510    0.905040   1.7124   86.29 -0.2533  0.0769  0.3302  1429.1286  0.204171 -388.274882 -388.265073 -388.264129 -388.309753  36.956 -2153.802278 -2168.088776 -2181.129668 -1999.687323
59424    gdb_59425                CC(C)C1OC11COC1       3.68051    1.005910    0.888660   2.1400   78.79 -0.2518  0.0676  0.3194  1381.3446  0.180535 -424.186716 -424.177177 -424.176233 -424.221498  35.045 -1962.144087 -1974.822279 -1986.677179 -1821.088221
59425    gdb_59426                CC(C)N1CC12COC2       3.30981    1.027690    0.946750   1.9566   82.93 -0.2283  0.0682  0.2966  1363.1152  0.192649 -404.293368 -404.283811 -404.282866 -404.327916  35.845 -2016.798238 -2030.353688 -2042.800956 -1868.857971
59426    gdb_59427                CC(O)C1CC11CCC1       3.17297    1.017430    0.895730   1.3530   86.55 -0.2524  0.0741  0.3266  1423.6199  0.204679 -388.268055 -388.258184 -388.257239 -388.303102  37.294 -2149.518274 -2163.765866 -2176.806131 -1995.513761
59427    gdb_59428                CC(O)C1CC11CCO1       3.17399    1.068390    0.921960   0.6697   79.30 -0.2223  0.0696  0.2919  1350.8613  0.180753 -424.190306 -424.180693 -424.179748 -424.225053  35.733 -1964.396844 -1977.028600 -1988.882873 -1823.319016
59428    gdb_59429                CC(O)C1CC11COC1       3.16091    1.046520    0.902610   2.9064   79.07 -0.2376  0.0680  0.3056  1363.4809  0.180954 -424.185096 -424.175504 -424.174560 -424.219830  35.466 -1961.127522 -1973.772456 -1985.627356 -1820.041536
59429    gdb_59430                CC(O)C1NC11CCC1       3.07639    1.061160    0.915750   2.2045   83.03 -0.2377  0.0713  0.3090  1382.1098  0.193362 -404.313202 -404.303497 -404.302553 -404.348187  36.480 -2029.244252 -2042.706830 -2055.154726 -1881.578206
59430    gdb_59431                CC(O)C1NC11COC1       3.30500    1.019370    0.892640   3.1740   75.64 -0.2419  0.0602  0.3021  1361.6784  0.169526 -440.228685 -440.219212 -440.218268 -440.263535  34.683 -1839.875841 -1851.706268 -1862.968172 -1705.240020
59431    gdb_59432                CC(O)C1OC11CCC1       3.19032    1.033980    0.909810   1.2396   79.26 -0.2534  0.0663  0.3197  1380.5367  0.180488 -424.198476 -424.188816 -424.187872 -424.233553  35.849 -1969.523593 -1982.125856 -1993.980756 -1828.652842
59432    gdb_59433                CC(O)C1OC11COC1       3.42391    0.995450    0.888910   2.5197   71.92 -0.2525  0.0597  0.3122  1358.1167  0.156654 -460.112754 -460.103323 -460.102379 -460.147768  34.043 -1779.399033 -1790.367263 -1801.036171 -1651.603688
59433    gdb_59434               CC(C)C1CC1C(C)=O       2.56487    1.070620    0.942370   2.4691   87.38 -0.2398 -0.0105  0.2293  1417.1115  0.203136 -388.315371 -388.304703 -388.303758 -388.351350  38.996 -2179.209490 -2192.956957 -2205.997222 -2025.789815
59434    gdb_59435               CC(C)C1CC1C(N)=O       2.59730    1.089610    1.003660   3.2398   82.25 -0.2394  0.0282  0.2676  1340.9358  0.193031 -404.375307 -404.364923 -404.363978 -404.411132  38.502 -2068.215698 -2081.252198 -2093.699466 -1921.076760
59435    gdb_59436               CC(C)C1CN1C(C)=O       2.39049    1.260990    1.082240   3.2372   83.65 -0.2400  0.0167  0.2567  1274.2549  0.191942 -404.361750 -404.351308 -404.350364 -404.397295  37.875 -2059.708559 -2072.708663 -2085.156559 -1912.393918
59436    gdb_59437               CC(C)C1CN1C(N)=O       2.40169    1.305000    1.112130   3.2492   79.72 -0.2418  0.0444  0.2862  1223.2390  0.182140 -420.426615 -420.416763 -420.415819 -420.461027  37.076 -1951.807759 -1964.288913 -1976.143813 -1810.159525
59437    gdb_59438               CC(C)C1NC1C(C)=O       2.62295    1.058030    0.939390   3.6531   84.03 -0.2387 -0.0166  0.2221  1407.8720  0.191570 -404.351749 -404.341177 -404.340233 -404.387803  38.225 -2053.432841 -2066.351369 -2078.799265 -1906.437603
59438    gdb_59439               CC(C)C1NC1C(N)=O       2.66859    1.066590    0.949370   4.4896   80.32 -0.2411  0.0220  0.2631  1367.0575  0.181095 -420.422708 -420.412105 -420.411160 -420.459145  38.013 -1949.356081 -1961.365976 -1973.220248 -1808.978553
59439    gdb_59440               CC(C)C1OC1C(C)=O       2.63446    1.057780    0.953100   3.2308   80.11 -0.2491 -0.0280  0.2211  1387.1538  0.178659 -424.233979 -424.223452 -424.222508 -424.270110  37.527 -1991.802045 -2003.860258 -2015.715158 -1851.592689
59440    gdb_59441               CC(C)C1OC1C(N)=O       2.71852    1.057190    0.958660   3.9950   76.59 -0.2513  0.0074  0.2588  1351.5174  0.168488 -440.305113 -440.294756 -440.293812 -440.341057  37.169 -1887.835099 -1899.110808 -1910.372712 -1753.885772
59441    gdb_59442               CC(C)N1CC1C(C)=O       2.69894    1.108220    0.979980   1.6201   84.95 -0.2261 -0.0235  0.2025  1359.2191  0.191124 -404.348307 -404.337820 -404.336876 -404.383990  38.180 -2051.272955 -2064.244821 -2076.692717 -1904.044911
59442    gdb_59443               CC(C)N1CC1C(N)=O       2.66737    1.140050    1.007580   2.6743   80.92 -0.2235  0.0151  0.2386  1306.0433  0.180911 -420.420072 -420.409740 -420.408796 -420.455435  37.833 -1947.701967 -1959.881917 -1971.736817 -1806.650494
59443    gdb_59444       CC([NH3+])C1CC1C([O-])=O       2.75402    1.167130    0.910680   6.5574   75.88 -0.2409  0.0289  0.2698  1313.1832  0.171153 -440.310973 -440.301749 -440.300804 -440.345248  34.768 -1891.512301 -1903.498978 -1914.760255 -1756.515663
59444    gdb_59445       CC([NH3+])C1NC1C([O-])=O       2.85211    1.163910    0.908920   7.0473   72.57 -0.2375  0.0208  0.2583  1296.3575  0.159787 -456.349681 -456.340582 -456.339638 -456.383835  33.962 -1767.197748 -1778.373684 -1789.042592 -1638.502555
59445    gdb_59446       CC([NH3+])C1OC1C([O-])=O       2.86424    1.181130    0.924670   7.0632   68.83 -0.2505  0.0102  0.2607  1268.1541  0.146840 -476.228938 -476.219894 -476.218950 -476.263152  33.281 -1703.701368 -1714.023263 -1724.099175 -1581.781389
59446    gdb_59447               CC(O)C1CC1C(C)=O       2.95833    1.088470    0.898910   3.4171   80.57 -0.2444 -0.0240  0.2204  1380.0240  0.180187 -424.241406 -424.231225 -424.230281 -424.277203  37.248 -1996.462554 -2008.737885 -2020.592785 -1856.043610
59447    gdb_59448               CC(O)C1CC1C(N)=O       2.63750    1.163080    0.918260   4.2852   75.78 -0.2339  0.0316  0.2655  1316.4075  0.170241 -440.309159 -440.299470 -440.298526 -440.344044  36.418 -1890.374000 -1902.068885 -1913.330789 -1755.760142
59448    gdb_59449               CC(O)C1CN1C(C)=O       2.55095    1.341690    1.118360   2.5074   76.70 -0.2469  0.0032  0.2501  1193.6873  0.169172 -440.295364 -440.285584 -440.284640 -440.330066  35.823 -1881.717513 -1893.355295 -1904.617199 -1746.988821
59449    gdb_59450               CC(O)C1CN1C(N)=O       2.59341    1.369260    1.130440   3.0914   72.94 -0.2446  0.0321  0.2767  1153.9706  0.159108 -456.361709 -456.352413 -456.351469 -456.395531  35.154 -1774.745427 -1785.797743 -1796.466651 -1645.841900
59450    gdb_59451               CC(O)C1NC1C(C)=O       2.61485    1.094610    0.964350   4.4839   76.83 -0.2388 -0.0147  0.2241  1342.7967  0.167945 -440.275642 -440.265269 -440.264325 -440.311816  37.070 -1869.341781 -1880.607450 -1891.869354 -1735.536782
59451    gdb_59452               CC(O)C1NC1C(N)=O       2.79829    1.140740    0.900760   4.9889   72.52 -0.2299  0.0280  0.2579  1310.9440  0.158896 -456.347879 -456.338295 -456.337351 -456.382597  35.664 -1766.066977 -1776.938571 -1787.607479 -1637.725699
59452    gdb_59453               CC(O)C1OC1C(C)=O       2.65585    1.072620    0.968420   3.3444   73.00 -0.2503 -0.0276  0.2227  1333.5431  0.155050 -460.157298 -460.146980 -460.146036 -460.193444  36.358 -1807.350794 -1817.762424 -1828.431332 -1680.265789
59453    gdb_59454               CC(O)C1OC1C(N)=O       2.75310    1.169450    0.928490   5.2064   68.70 -0.2423  0.0189  0.2612  1275.0114  0.145875 -476.227739 -476.218184 -476.217240 -476.262487  35.042 -1702.948984 -1712.950223 -1723.026135 -1581.364096
59454    gdb_59455        C[NH+](C)C1CC1C([O-])=O       2.80796    1.173950    1.017690   6.0348   76.59 -0.2485  0.0238  0.2723  1253.8450  0.170369 -440.300795 -440.291533 -440.290589 -440.334751  34.498 -1885.125515 -1897.088346 -1908.350250 -1749.928701
59455    gdb_59456                CC(C)C1CC1C(C)C       2.49465    0.969740    0.793910   0.0266   96.92 -0.2636  0.0818  0.3454  1631.5785  0.249973 -353.561507 -353.550120 -353.549176 -353.598003  42.827 -2469.652658 -2486.503785 -2501.916661 -2290.071505
59456    gdb_59457                CC(C)C1CC1C(C)O       2.69984    0.955150    0.882960   1.4538   89.60 -0.2571  0.0746  0.3318  1525.4268  0.226901 -389.487417 -389.476417 -389.475472 -389.523392  41.359 -2286.827284 -2302.143523 -2316.369780 -2120.034136
59457    gdb_59458                CC(C)C1OC1C(C)C       2.57811    0.975890    0.810670   1.6914   89.64 -0.2555  0.0747  0.3302  1584.6077  0.225869 -389.491077 -389.479822 -389.478877 -389.527747  41.281 -2289.123967 -2304.280191 -2318.506448 -2122.766938
59458    gdb_59459                CC(C)C1OC1C(C)O       2.90076    0.949840    0.912130   1.7104   82.37 -0.2604  0.0831  0.3435  1474.4155  0.203134 -425.417778 -425.407128 -425.406184 -425.453656  39.396 -2106.794952 -2120.553086 -2133.593978 -1953.055874
59459    gdb_59460                CC(O)C1CN1C(C)C       2.66275    1.061670    0.846500   1.5410   87.04 -0.2248  0.0703  0.2952  1482.7825  0.214758 -405.525238 -405.514404 -405.513460 -405.560667  40.654 -2161.956130 -2176.487356 -2190.121244 -2001.197737
59460    gdb_59461                CC(O)C1CC1C(C)O       2.71010    0.991860    0.905440   2.4946   82.49 -0.2540  0.0764  0.3304  1453.4789  0.203434 -425.413359 -425.402611 -425.401667 -425.449144  40.173 -2104.021989 -2117.718628 -2130.759520 -1950.224553
59461    gdb_59462                CC(O)C1NC1C(C)O       2.89077    0.959230    0.907200   3.7526   79.08 -0.2490  0.0636  0.3126  1443.5045  0.192481 -441.459665 -441.449260 -441.448316 -441.495235  38.792 -1984.475250 -1997.497944 -2009.945840 -1836.920273
59462    gdb_59463                CC(O)C1OC1C(C)O       2.96842    0.948420    0.918310   2.0823   75.33 -0.2620  0.0675  0.3296  1425.3946  0.179594 -461.340730 -461.330355 -461.329411 -461.376369  38.226 -1922.113405 -1934.266372 -1946.121272 -1781.339291
59463    gdb_59464                CC(C)C1CC1C1CC1       2.83953    0.971850    0.801800   0.0614   94.01 -0.2433  0.0868  0.3302  1563.4685  0.228091 -352.337709 -352.327452 -352.326508 -352.373209  39.015 -2329.560019 -2345.343125 -2359.570009 -2162.724829
59464    gdb_59465                CC(C)C1CC1C1CO1       2.76874    1.052530    0.955800   1.5964   86.07 -0.2611  0.0825  0.3437  1393.6923  0.204422 -388.262014 -388.252113 -388.251168 -388.297017  37.060 -2145.727492 -2159.956259 -2172.996524 -1991.695368
59465    gdb_59466                CC(C)C1CC1N1CC1       2.87056    1.025490    0.849180   1.0976   91.20 -0.2320  0.0855  0.3174  1487.1714  0.216245 -368.373373 -368.363329 -368.362385 -368.408576  37.949 -2203.335329 -2218.362914 -2231.996802 -2042.691142
59466    gdb_59467                CC(C)C1CN1C1CC1       2.93457    1.029450    0.840080   1.1775   91.07 -0.2234  0.0853  0.3087  1488.0630  0.216159 -368.372863 -368.362813 -368.361869 -368.407928  38.137 -2203.015299 -2218.039120 -2231.673008 -2042.284516
59467    gdb_59468                CC(C)C1NC1C1CN1       2.87871    1.014580    0.951400   2.6590   85.99 -0.2324  0.0696  0.3020  1408.2009  0.206245 -384.425098 -384.415282 -384.414338 -384.460032  36.781 -2087.189060 -2101.470538 -2114.511430 -1932.753448
59468    gdb_59469                CC(C)C1NC1C1CO1       3.02529    0.948690    0.796240   2.4747   83.04 -0.2464  0.0722  0.3186  1510.4396  0.192856 -404.303844 -404.293957 -404.293013 -404.339297  36.408 -2023.372023 -2036.720394 -2049.168290 -1875.999651
59469    gdb_59470                CC(C)C1OC1C1CC1       3.04967    0.932760    0.799000   1.8000   86.97 -0.2525  0.0842  0.3367  1552.2151  0.204096 -388.266200 -388.256143 -388.255199 -388.301832  37.390 -2148.354245 -2162.485120 -2175.526012 -1994.716824
59470    gdb_59471                CC(C)C1OC1C1CN1       2.92142    1.019290    0.973110   1.6939   82.19 -0.2440  0.0865  0.3305  1380.2170  0.193346 -404.307413 -404.297635 -404.296691 -404.342499  36.112 -2025.611602 -2039.028372 -2051.476268 -1878.008935
59471    gdb_59472                CC(C)C1OC1C1CO1       3.10253    0.939180    0.800820   3.2008   79.38 -0.2651  0.0666  0.3317  1497.2102  0.180029 -424.186452 -424.176634 -424.175689 -424.221980  35.685 -1961.978425 -1974.481541 -1986.335814 -1821.390681
59472    gdb_59473                CC(C)N1CC1C1CN1       3.02936    1.015370    0.837580   0.5934   87.65 -0.2211  0.0757  0.2968  1464.9312  0.205054 -384.414656 -384.404748 -384.403803 -384.449708  37.124 -2080.636611 -2094.860358 -2107.900622 -1926.275045
59473    gdb_59474                CC(C)N1CC1C1CO1       2.88273    1.086360    0.993160   1.4948   83.17 -0.2243  0.0835  0.3078  1338.6443  0.192490 -404.297042 -404.287323 -404.286379 -404.331770  36.204 -2019.103706 -2032.557499 -2045.005395 -1871.276391
59474    gdb_59475                CC(O)C1CC1C1CC1       2.91917    0.995010    0.813550   1.3926   86.89 -0.2435  0.0759  0.3194  1503.0405  0.204411 -388.262394 -388.252248 -388.251304 -388.298270  37.911 -2145.965946 -2160.040973 -2173.081865 -1992.481637
59475    gdb_59476                CC(O)C1CC1C1CO1       2.86085    1.083380    0.965240   2.4794   78.99 -0.2554  0.0748  0.3302  1333.2234  0.180935 -424.187541 -424.177875 -424.176930 -424.222398  35.872 -1962.661782 -1975.260280 -1987.114553 -1821.652979
59476    gdb_59477                CC(O)C1CC1N1CC1       2.89352    1.077120    0.872690   1.8086   84.09 -0.2310  0.0760  0.3070  1410.8508  0.192675 -404.298278 -404.288454 -404.287509 -404.333347  36.804 -2019.879307 -2033.267212 -2045.714481 -1872.265973
59477    gdb_59478                CC(O)C1CN1C1CC1       2.96722    1.040520    0.925370   1.5347   83.19 -0.2116  0.0709  0.2825  1388.2265  0.192575 -404.294538 -404.284718 -404.283773 -404.329644  37.002 -2017.532424 -2030.922838 -2043.370107 -1869.942307
59478    gdb_59479                CC(O)C1NC1C1CC1       2.64210    1.138250    0.898110   2.1873   82.69 -0.2451  0.0699  0.3150  1380.9597  0.193533 -404.304190 -404.294390 -404.293446 -404.339355  36.826 -2023.589141 -2036.992105 -2049.440001 -1876.036047
59479    gdb_59480                CC(O)C1NC1C1CN1       2.97128    1.020870    0.957380   1.9725   78.99 -0.2332  0.0676  0.3008  1356.9312  0.182602 -420.349070 -420.339448 -420.338504 -420.384076  35.646 -1903.147573 -1915.773054 -1927.627954 -1761.872080
59480    gdb_59481                CC(O)C1NC1C1CO1       2.70722    1.140050    0.895590   2.8209   75.13 -0.2513  0.0633  0.3146  1334.5371  0.169521 -440.226944 -440.217391 -440.216446 -440.261816  35.104 -1838.783348 -1850.563574 -1861.824851 -1704.161332
59481    gdb_59482                CC(O)C1OC1C1CC1       3.14415    0.923510    0.799420   0.9927   80.05 -0.2542  0.0711  0.3253  1512.8595  0.180489 -424.189196 -424.179361 -424.178417 -424.224663  36.246 -1963.700309 -1976.192758 -1988.047658 -1823.074287
59482    gdb_59483                CC(O)C1OC1C1CN1       3.01803    1.018550    0.978370   0.8052   75.22 -0.2453  0.0673  0.3126  1331.1958  0.169812 -440.230226 -440.220689 -440.219745 -440.265164  34.933 -1840.842832 -1852.633099 -1863.895003 -1706.262232
59483    gdb_59484                CC(O)C1OC1C1CO1       2.84898    1.089470    1.005940   1.9346   72.08 -0.2597  0.0706  0.3303  1283.8606  0.156674 -460.109846 -460.100339 -460.099395 -460.144968  34.304 -1777.574237 -1788.494776 -1799.163684 -1649.846663
59484    gdb_59485                 CC(C)C1CC1CC#C       2.36166    1.087720    0.818370   0.5812   91.69 -0.2589  0.0549  0.3139  1487.3694  0.203382 -351.117798 -351.107311 -351.106367 -351.153304  39.467 -2191.906507 -2205.768181 -2218.809073 -2038.446044
59485    gdb_59486                 CC(C)C1CC1CC#N       2.35295    1.104620    0.827010   3.8824   86.49 -0.2868  0.0353  0.3221  1450.2348  0.193232 -367.226719 -367.216623 -367.215678 -367.262047  37.314 -2111.651244 -2124.869093 -2137.316362 -1964.456458
59486    gdb_59487                 CC(C)C1CN1CC#C       2.39838    1.146310    0.849280   1.4166   88.70 -0.2296  0.0440  0.2736  1426.9924  0.191345 -367.147936 -367.137597 -367.136653 -367.183283  38.581 -2062.214202 -2075.279567 -2087.727463 -1915.031339
59487    gdb_59488                 CC(C)C1CN1CC#N       2.40515    1.157680    0.856040   4.3853   83.51 -0.2485  0.0236  0.2721  1393.6383  0.181104 -383.255614 -383.245642 -383.244698 -383.290808  36.491 -1981.178945 -1993.585425 -2005.440325 -1840.277447
59488    gdb_59489                 CC(C)C1NC1CC#N       2.41433    1.091110    0.826640   3.4898   82.94 -0.2640  0.0333  0.2974  1435.6622  0.181831 -383.270857 -383.260849 -383.259905 -383.306400  36.503 -1990.744065 -2003.127955 -2014.982855 -1850.061567
59489    gdb_59490                 CC(C)C1OC1CC#C       2.48828    1.060740    0.819290   1.3043   84.05 -0.2609  0.0459  0.3068  1459.1908  0.179246 -387.045414 -387.035085 -387.034141 -387.081262  37.875 -2010.151663 -2022.334750 -2034.189650 -1870.020746
59490    gdb_59491                 CC(C)C1OC1CC#N       2.47094    1.076590    0.827530   2.3266   79.12 -0.2806  0.0246  0.3052  1422.7016  0.168913 -403.152885 -403.142896 -403.141952 -403.188704  35.833 -1928.986511 -1940.493771 -1951.755675 -1795.214770
59491    gdb_59492                 CC(C)N1CC1CC#C       2.52288    1.114310    0.847140   1.1858   88.98 -0.2265  0.0499  0.2764  1429.8163  0.191270 -367.153551 -367.143228 -367.142284 -367.188808  38.664 -2065.737665 -2078.813070 -2091.260966 -1918.498326
59492    gdb_59493                 CC(C)N1CC1CC#N       2.21661    1.126800    0.933830   3.9890   83.49 -0.2330  0.0290  0.2621  1374.5342  0.181113 -383.255155 -383.245179 -383.244235 -383.291265  36.519 -1980.890918 -1993.294889 -2005.149789 -1840.564218
59493    gdb_59494                 CC(O)C1CC1CC#C       3.67781    0.807450    0.714670   1.9094   85.37 -0.2544  0.0582  0.3126  1619.9424  0.179646 -387.043057 -387.032645 -387.031701 -387.078873  38.397 -2008.672624 -2020.803628 -2032.658528 -1868.521627
59494    gdb_59495                 CC(O)C1CC1CC#N       3.66303    0.813720    0.718500   4.9740   80.13 -0.2752  0.0391  0.3143  1580.5432  0.169525 -403.152347 -403.142358 -403.141414 -403.187908  36.213 -1928.648912 -1940.156172 -1951.418076 -1794.715273
59495    gdb_59496                 CC(O)C1CN1CC#C       2.27092    1.182940    1.066950   1.4153   80.97 -0.2302  0.0407  0.2709  1272.8730  0.167998 -403.073742 -403.063647 -403.062703 -403.108739  37.386 -1879.323567 -1890.764311 -1902.026215 -1745.036013
59496    gdb_59497                 CC(O)C1CN1CC#N       3.83739    0.843350    0.741560   5.4412   77.31 -0.2534  0.0278  0.2812  1522.4113  0.157547 -419.181328 -419.171521 -419.170577 -419.216616  35.292 -1798.230578 -1808.962865 -1819.631773 -1670.503004
59497    gdb_59498                 CC(O)C1NC1CC#C       3.83153    0.791260    0.711350   2.6299   82.07 -0.2469  0.0577  0.3046  1616.8431  0.168311 -403.085512 -403.075204 -403.074260 -403.121630  37.542 -1886.709347 -1898.016432 -1909.278336 -1753.125232
59498    gdb_59499                 CC(O)C1NC1CC#N       3.82339    0.804420    0.715530   5.4281   76.89 -0.2649  0.0380  0.3029  1571.9951  0.158008 -419.194550 -419.184599 -419.183655 -419.230805  35.433 -1806.527502 -1817.169428 -1827.838336 -1679.406729
59499    gdb_59500                 CC(O)C1OC1CC#C       3.88258    0.784340    0.720670   1.7505   78.34 -0.2592  0.0508  0.3100  1598.6203  0.155296 -422.967302 -422.956986 -422.956042 -423.004416  36.872 -1824.802447 -1835.215959 -1845.884867 -1698.580894
59500    gdb_59501                 CC(O)C1OC1CC#N       3.86822    0.795850    0.722900   5.3125   73.20 -0.2764  0.0296  0.3060  1557.5593  0.145091 -439.074860 -439.064954 -439.064010 -439.111072  34.768 -1743.691889 -1753.473499 -1763.549411 -1623.281697
59501    gdb_59502                 CC(C)C1CC1CC=O       2.26584    1.093080    0.807970   2.5351   86.80 -0.2470 -0.0218  0.2252  1491.5184  0.203233 -388.295781 -388.285250 -388.284306 -388.332178  38.285 -2166.916589 -2180.750025 -2193.790917 -2013.759212
59502    gdb_59503                 CC(C)C1CC1NC=O       2.34670    1.181980    0.895630   3.5083   83.64 -0.2477  0.0240  0.2717  1382.8444  0.193158 -404.369291 -404.359170 -404.358225 -404.404469  37.365 -2064.440604 -2077.642138 -2090.089407 -1916.895668
59503    gdb_59504                 CC(C)C1CC1OC=O       2.53299    1.012560    0.809830   3.7882   80.60 -0.2710  0.0022  0.2732  1477.1893  0.179791 -424.239770 -424.229539 -424.228595 -424.276248  36.500 -1995.435949 -2007.679905 -2019.534805 -1855.444339
59504    gdb_59505                 CC(C)C1CN1CC=O       2.38387    1.082020    0.813320   2.6988   83.46 -0.2383 -0.0239  0.2144  1466.0957  0.191184 -404.328386 -404.317998 -404.317054 -404.364473  37.497 -2038.772348 -2051.806338 -2064.254234 -1891.797818
59505    gdb_59506                 CC(C)C1OC1CC=O       2.36490    1.096560    0.819500   0.9855   79.44 -0.2559 -0.0345  0.2213  1444.2463  0.179213 -424.221847 -424.211518 -424.210574 -424.258272  36.683 -1984.189106 -1996.371565 -2008.226465 -1844.164237
59506    gdb_59507                 CC(C)N1CC1CC=O       2.40768    1.106540    0.832690   2.3506   83.90 -0.2315 -0.0262  0.2054  1440.4433  0.191059 -404.331393 -404.321013 -404.320069 -404.367512  37.528 -2040.659268 -2053.698278 -2066.146174 -1893.704818
59507    gdb_59508                 CC(O)C1CC1CC=O       3.26615    0.784640    0.711260   3.7958   80.16 -0.2440 -0.0168  0.2271  1640.6664  0.179480 -424.221107 -424.210676 -424.209732 -424.257870  37.186 -1983.724749 -1995.843203 -2007.698103 -1843.911979
59508    gdb_59509                 CC(O)C1CC1NC=O       3.47544    0.913130    0.787330   4.3812   77.27 -0.2419  0.0343  0.2762  1474.6847  0.169872 -440.296593 -440.286783 -440.285839 -440.331966  35.821 -1882.488722 -1894.107679 -1905.369583 -1748.181088
59509    gdb_59510                 CC(O)C1CC1OC=N       2.42439    1.142740    0.864830   4.5346   77.94 -0.2539  0.0270  0.2809  1382.4069  0.168728 -440.262619 -440.252575 -440.251631 -440.298196  36.239 -1861.169731 -1872.641851 -1883.903755 -1726.990109
59510    gdb_59511                 CC(O)C1CC1OC=O       2.44210    1.159750    0.870210   5.3223   73.05 -0.2691  0.0108  0.2799  1349.0184  0.156443 -460.165512 -460.155643 -460.154699 -460.200896  35.271 -1812.505153 -1823.198534 -1833.867442 -1684.941986
59511    gdb_59512                 CC(O)C1CN1CC=O       3.41289    0.810900    0.716320   4.0657   77.14 -0.2404 -0.0195  0.2209  1597.9243  0.167526 -440.254388 -440.244178 -440.243233 -440.290509  36.312 -1856.004705 -1867.372658 -1878.633934 -1722.166448
59512    gdb_59513                 CC(O)C1NC1CC=O       3.61858    0.754510    0.681580   4.2253   77.22 -0.2407 -0.0188  0.2218  1664.1324  0.168256 -440.263796 -440.253483 -440.252539 -440.300478  36.353 -1861.908309 -1873.211629 -1884.473533 -1728.422085
59513    gdb_59514                 CC(O)C1OC1CC=O       3.68993    0.744150    0.689160   3.5004   73.50 -0.2520 -0.0267  0.2253  1648.8084  0.155291 -460.145502 -460.135235 -460.134291 -460.182424  35.677 -1799.948698 -1810.392330 -1821.061238 -1673.350640
59514    gdb_59515              CC(C)C1CC2(C)CC12       3.42617    0.995130    0.869700   0.2903   93.37 -0.2402  0.0857  0.3259  1485.0719  0.228002 -352.343917 -352.333882 -352.332938 -352.378365  38.918 -2333.455595 -2349.378008 -2363.604892 -2165.960265
59515    gdb_59516              CC(C)C1CC2(C)OC12       3.61374    1.011280    0.883740   1.7006   86.21 -0.2426  0.0806  0.3231  1434.3010  0.203650 -388.271492 -388.261609 -388.260665 -388.305937  37.567 -2151.675023 -2165.915084 -2178.955977 -1997.292749
59516    gdb_59517              CC(C)C1CC2(O)CC12       3.48133    1.001730    0.874230   1.1722   85.71 -0.2452  0.0812  0.3264  1421.9259  0.204364 -388.266169 -388.256427 -388.255483 -388.300306  37.793 -2148.334792 -2162.663333 -2175.704225 -1993.759245
59517    gdb_59518              CC(C)C1OC2(C)CC12       3.43049    1.056530    0.919670   1.4682   86.30 -0.2276  0.0834  0.3111  1400.7218  0.203683 -388.267268 -388.257397 -388.256453 -388.301670  37.637 -2149.024425 -2163.272017 -2176.312909 -1994.615168
59518    gdb_59519              CC(C)N1CC2(O)CC12       3.57151    1.058640    0.916490   1.9151   83.22 -0.2031  0.0778  0.2808  1355.5179  0.192384 -404.300200 -404.290625 -404.289681 -404.334092  37.021 -2021.085380 -2034.629534 -2047.077430 -1872.733467
59519    gdb_59520              CC(O)C1CC2(C)CC12       3.54743    0.990620    0.871420   1.6216   86.22 -0.2387  0.0739  0.3126  1437.3859  0.204352 -388.268879 -388.259009 -388.258065 -388.303290  37.816 -2150.035342 -2164.283561 -2177.324453 -1995.631732
59520    gdb_59521              CC(O)C1CC2(C)CN12       3.53779    1.054060    0.941950   1.7601   82.30 -0.2249  0.0717  0.2966  1346.2291  0.192994 -404.302850 -404.293191 -404.292247 -404.337098  36.883 -2022.748279 -2036.239722 -2048.687618 -1874.619759
59521    gdb_59522              CC(O)C1CC2(C)NC12       3.66878    1.001330    0.882650   2.5944   83.03 -0.2194  0.0743  0.2937  1407.3377  0.193013 -404.310232 -404.300528 -404.299583 -404.344459  37.036 -2027.380550 -2040.843756 -2053.291024 -1879.238853
59522    gdb_59523              CC(O)C1CC2(C)OC12       3.75050    1.008870    0.887990   3.0702   79.07 -0.2438  0.0698  0.3136  1384.4861  0.180124 -424.196450 -424.186805 -424.185861 -424.230692  36.387 -1968.252260 -1980.863935 -1992.718835 -1826.857539
59523    gdb_59524              CC(O)C1CC2(O)CC12       3.60710    0.997650    0.876010   1.3554   78.63 -0.2442  0.0720  0.3162  1374.0883  0.180730 -424.191150 -424.181576 -424.180632 -424.225246  36.679 -1964.926462 -1977.582691 -1989.437591 -1823.440125
59524    gdb_59525              CC(O)C1OC2(C)CC12       3.54306    1.049880    0.922580   1.2589   79.16 -0.2318  0.0691  0.3009  1352.6222  0.180156 -424.191046 -424.181427 -424.180483 -424.225239  36.436 -1964.861201 -1977.489192 -1989.344092 -1823.435732
59525    gdb_59526              CC(C)C1CC2(C1)CC2       3.82621    0.861250    0.774780   0.1557   94.15 -0.2593  0.0850  0.3443  1611.3169  0.228065 -352.342929 -352.332970 -352.332026 -352.377764  38.535 -2332.835616 -2348.805720 -2363.032604 -2165.583132
59526    gdb_59527              CC(C)C1CC2(CC2)O1       3.47533    1.005550    0.965390   1.4489   86.21 -0.2231  0.0795  0.3026  1386.0930  0.204285 -388.268322 -388.258667 -388.257722 -388.303054  36.945 -2149.685819 -2164.068953 -2177.109218 -1995.483640
59527    gdb_59528              CC(C)C1CC2(CO2)C1       3.96176    0.861470    0.773230   1.8747   86.63 -0.2565  0.0765  0.3330  1562.8234  0.204316 -388.269589 -388.259957 -388.259013 -388.304090  36.805 -2150.480873 -2164.878440 -2177.919332 -1996.133739
59528    gdb_59529              CC(C)N1CC2(C1)CO2       4.10518    0.910450    0.812320   2.2693   84.33 -0.2151  0.0779  0.2930  1488.0991  0.192332 -404.303477 -404.294002 -404.293058 -404.337683  35.898 -2023.141727 -2036.748632 -2049.196528 -1874.986852
59529    gdb_59530              CC(O)C1CC2(CC2)C1       3.95490    0.858360    0.776590   1.4430   86.88 -0.2526  0.0723  0.3250  1559.5564  0.204525 -388.268367 -388.258606 -388.257662 -388.303228  37.372 -2149.714057 -2164.030675 -2177.071567 -1995.592827
59530    gdb_59531              CC(O)C1CC2(CC2)O1       3.67112    1.021620    0.991120   1.4441   79.27 -0.2339  0.0732  0.3072  1322.3931  0.181017 -424.198402 -424.189165 -424.188221 -424.232658  35.416 -1969.477157 -1982.344857 -1994.199757 -1828.091222
59531    gdb_59532              CC(O)C1CC2(CN2)C1       4.04084    0.858260    0.775550   2.8212   83.28 -0.2388  0.0685  0.3073  1533.0618  0.193492 -404.310755 -404.301219 -404.300275 -404.345288  36.384 -2027.708737 -2041.277364 -2053.725260 -1879.759058
59532    gdb_59533              CC(O)C1CC2(CO2)C1       4.13419    0.862050    0.777280   2.1524   79.68 -0.2564  0.0704  0.3268  1507.9342  0.180650 -424.194822 -424.185387 -424.184443 -424.229304  35.659 -1967.230675 -1979.974128 -1991.829028 -1825.986557
59533    gdb_59534              CC(C)C1CC2C(C)C12       2.49470    1.157830    1.057000   0.1970   92.46 -0.2448  0.0785  0.3233  1351.6746  0.228601 -352.335558 -352.325644 -352.324700 -352.369921  38.484 -2328.210247 -2344.208589 -2358.435473 -2160.661579
59534    gdb_59535              CC(C)C1CC2C(O)C12       2.58056    1.204210    1.095370   1.5360   85.31 -0.2440  0.0751  0.3191  1277.4714  0.205081 -388.263272 -388.253656 -388.252712 -388.297362  37.158 -2146.516899 -2160.924505 -2173.965397 -1991.911859
59535    gdb_59536              CC(C)C1OC2C(C)C12       2.60173    1.172660    1.115100   1.4863   85.44 -0.2316  0.0789  0.3105  1289.4138  0.204360 -388.256991 -388.247250 -388.246306 -388.291368  37.044 -2142.575515 -2156.904683 -2169.945575 -1988.150570
59536    gdb_59537              CC(C)C1OC2C(O)C12       2.69747    1.206280    1.155470   1.5493   77.77 -0.2331  0.0669  0.3000  1218.1824  0.181256 -424.182778 -424.173586 -424.172642 -424.216534  35.330 -1959.672956 -1972.568894 -1984.423794 -1817.973267
59537    gdb_59538              CC(O)C1CC2C(C)C12       2.55118    1.162290    1.064910   1.4677   85.39 -0.2416  0.0709  0.3125  1303.1628  0.205088 -388.260385 -388.250692 -388.249747 -388.294724  37.280 -2144.705280 -2159.064569 -2172.104833 -1990.256490
59538    gdb_59539              CC(O)C1CC2C(C)N12       2.60238    1.243320    1.112570   2.6432   81.83 -0.2326  0.0706  0.3033  1238.0278  0.193742 -404.300339 -404.290919 -404.289975 -404.334352  36.232 -2021.172604 -2034.814022 -2047.261918 -1872.896619
59539    gdb_59540              CC(O)C1CC2C(O)C12       2.64967    1.202250    1.106600   2.4864   78.22 -0.2405  0.0729  0.3134  1230.0669  0.181470 -424.188126 -424.178715 -424.177771 -424.222099  36.022 -1963.028875 -1975.787388 -1987.642288 -1821.465354
59540    gdb_59541                CC(O)C1CC2C1N2C       3.23316    1.024760    0.945220   2.1210   82.52 -0.2305  0.0732  0.3037  1365.3259  0.192988 -404.298080 -404.288522 -404.287578 -404.332205  36.384 -2019.755061 -2033.309883 -2045.757779 -1871.549358
59541    gdb_59542              CC(O)C1CN2C(C)C12       2.64883    1.140240    1.069980   1.4117   81.59 -0.2222  0.0627  0.2848  1285.4137  0.193447 -404.297938 -404.288345 -404.287401 -404.332292  36.438 -2019.665954 -2033.198813 -2045.646710 -1871.603951
59542    gdb_59543              CC(O)C1OC2C(C)C12       2.66348    1.169960    1.126470   1.0399   78.39 -0.2356  0.0661  0.3016  1240.7807  0.180927 -424.180628 -424.171209 -424.170265 -424.214684  35.771 -1958.323812 -1971.077305 -1982.932205 -1816.812375
59543    gdb_59544              CC(O)C1OC2C(O)C12       2.76071    1.202670    1.170900   2.2360   70.74 -0.2360  0.0549  0.2909  1169.4108  0.157619 -460.105973 -460.097004 -460.096060 -460.139536  34.204 -1775.143895 -1786.402034 -1797.070942 -1646.438034
59544    gdb_59545                CC(C)C1CC2CC12C       2.41819    1.288810    1.012320   0.2517   92.60 -0.2396  0.0824  0.3220  1338.1816  0.228048 -352.343181 -352.333148 -352.332204 -352.377596  38.919 -2332.993748 -2348.917417 -2363.144301 -2165.477711
59545    gdb_59546                CC(C)C1CC2CC12O       2.48540    1.294110    1.014680   1.1654   85.30 -0.2423  0.0674  0.3097  1291.9063  0.204165 -388.266852 -388.256996 -388.256051 -388.301229  37.912 -2148.763381 -2163.020385 -2176.060650 -1994.338436
59546    gdb_59547                CC(C)C1CC2OC12C       2.47803    1.327340    1.018760   1.7136   85.50 -0.2429  0.0801  0.3230  1291.2033  0.203687 -388.270589 -388.260712 -388.259768 -388.305016  37.570 -2151.108382 -2165.352209 -2178.393101 -1996.714813
59547    gdb_59548                CC(C)C1OC2CC12C       2.49277    1.321830    1.027330   1.6914   85.48 -0.2278  0.0745  0.3023  1290.6705  0.203760 -388.262695 -388.252814 -388.251869 -388.297135  37.569 -2146.154826 -2160.396143 -2173.436407 -1991.769414
59548    gdb_59549                CC(C)C1OC2CC12O       2.55940    1.324040    1.031350   2.1602   78.32 -0.2290  0.0608  0.2897  1244.2495  0.180080 -424.184138 -424.174533 -424.173589 -424.218301  36.455 -1960.526369 -1973.163145 -1985.018045 -1819.082075
59549    gdb_59550                CC(O)C1CC2CC12C       2.46315    1.310650    1.024840   1.4613   85.62 -0.2370  0.0716  0.3086  1285.3081  0.204474 -388.269337 -388.259505 -388.258561 -388.303628  37.768 -2150.322741 -2164.594806 -2177.635698 -1995.843830
59550    gdb_59551                CC(O)C1CC2CC12O       2.53896    1.327760    1.038950   1.4494   78.26 -0.2405  0.0680  0.3085  1231.1407  0.180996 -424.193836 -424.184377 -424.183433 -424.227773  36.451 -1966.611951 -1979.340344 -1991.195244 -1825.025840
59551    gdb_59552                CC(O)C1CC2NC12C       2.49197    1.343680    1.035940   2.3829   82.43 -0.2187  0.0698  0.2884  1254.6984  0.193102 -404.310842 -404.301185 -404.300241 -404.344908  37.003 -2027.763331 -2041.256029 -2053.703925 -1879.520604
59552    gdb_59553                CC(O)C1CC2OC12C       2.51857    1.360800    1.040260   2.9371   78.50 -0.2427  0.0682  0.3109  1232.2606  0.180212 -424.197063 -424.187466 -424.186521 -424.231135  36.358 -1968.636923 -1981.278719 -1993.132991 -1827.135526
59553    gdb_59554                CC(O)C1CN2CC12C       2.57282    1.296340    1.025230   2.6134   81.94 -0.2254  0.0674  0.2928  1265.8707  0.192804 -404.308592 -404.298852 -404.297908 -404.342956  36.890 -2026.351435 -2039.792051 -2052.239947 -1878.295707
59554    gdb_59555                CC(O)C1OC2CC12C       2.53959    1.337630    1.037890   1.1878   78.50 -0.2322  0.0649  0.2971  1240.2221  0.180186 -424.187284 -424.177636 -424.176692 -424.221533  36.388 -1962.500512 -1975.110305 -1986.965205 -1821.110184
59555    gdb_59556                CC(O)C1OC2CC12O       2.61502    1.340700    1.049450   0.9880   71.25 -0.2356  0.0599  0.2955  1190.4078  0.156626 -460.109195 -460.099890 -460.098946 -460.143110  35.166 -1777.165729 -1788.213025 -1798.881933 -1648.680751
59556    gdb_59557                CC(C)C1CC2CC1C2       3.06968    1.181470    1.025340   0.0848   92.11 -0.2880  0.0864  0.3744  1318.6434  0.231096 -352.357306 -352.348488 -352.347544 -352.390520  35.704 -2341.857313 -2358.543405 -2372.770289 -2173.587637
59557    gdb_59558                CC(C)C1CC2CC1O2       3.17204    1.201790    1.041610   1.5468   84.76 -0.2420  0.0854  0.3273  1271.0992  0.206814 -388.278992 -388.270295 -388.269351 -388.312225  34.460 -2156.381340 -2171.365628 -2184.406520 -2001.238525
59558    gdb_59559                CC(C)C1OC2CC1C2       3.17481    1.230760    1.069780   1.4959   85.26 -0.2346  0.0894  0.3239  1253.1307  0.206739 -388.279194 -388.270542 -388.269598 -388.312324  34.466 -2156.508097 -2171.520622 -2184.561514 -2001.300649
59559    gdb_59560                CC(O)C1CC2CC1C2       3.15820    1.186020    1.035330   1.3922   84.97 -0.2580  0.0771  0.3352  1266.9979  0.207438 -388.284226 -388.275607 -388.274662 -388.317268  34.594 -2159.665722 -2174.698955 -2187.739220 -2004.403053
59560    gdb_59561                CC(O)C1CC2CC1O2       3.27884    1.218470    1.060470   1.5322   77.80 -0.2418  0.0759  0.3177  1213.0784  0.183216 -424.206284 -424.197819 -424.196875 -424.239253  33.314 -1974.423183 -1987.775320 -1999.630220 -1832.229644
59561    gdb_59562                CC(O)C1OC2CC1C2       3.26521    1.233080    1.078420   1.0278   78.07 -0.2362  0.0749  0.3111  1203.0439  0.183173 -424.204715 -424.196314 -424.195369 -424.237648  33.277 -1973.438621 -1986.830918 -1998.685191 -1831.222492
59562    gdb_59563                CC(C)C1CC2CC2C1       3.35590    1.031860    0.868220   0.1913   91.91 -0.2575  0.0785  0.3359  1454.0840  0.230124 -352.365513 -352.356168 -352.355224 -352.399487  36.949 -2347.007279 -2363.362674 -2377.589558 -2179.214510
59563    gdb_59564                CC(C)C1CC2CC2O1       3.24962    1.112400    1.082200   1.3219   84.85 -0.2326  0.0819  0.3145  1285.0356  0.205943 -388.288256 -388.279101 -388.278157 -388.322222  35.496 -2162.194584 -2176.891472 -2189.932364 -2007.511733
59564    gdb_59565                CC(C)C1CC2OC2C1       3.29534    1.070450    0.897740   1.8075   84.61 -0.2534  0.0814  0.3348  1381.9862  0.205915 -388.293036 -388.283872 -388.282928 -388.327225  35.402 -2165.194077 -2179.885317 -2192.926209 -2010.651160
59565    gdb_59566                CC(C)C1OC2CC2O1       3.55076    1.164160    0.973520   0.8982   78.58 -0.2440  0.0928  0.3368  1285.2620  0.181437 -424.214087 -424.205125 -424.204181 -424.247831  34.177 -1979.319636 -1992.359900 -2004.214800 -1837.612416
59566    gdb_59567                CC(O)C1CC2CC2C1       2.91106    1.168440    1.021970   1.5534   84.40 -0.2579  0.0719  0.3299  1289.5573  0.206757 -388.292295 -388.283188 -388.282244 -388.326089  35.764 -2164.729092 -2179.456101 -2192.496993 -2009.938310
59567    gdb_59568                CC(O)C1CC2CC2O1       3.32070    1.163060    1.153820   1.7922   77.65 -0.2416  0.0824  0.3240  1199.2971  0.182921 -424.218617 -424.209910 -424.208966 -424.252373  33.814 -1982.162252 -1995.362531 -2007.217431 -1840.462562
59568    gdb_59569                CC(O)C1CC2CN2C1       3.07493    1.186760    1.162740   3.0215   81.00 -0.2152  0.0604  0.2756  1205.7163  0.195406 -404.329877 -404.320924 -404.319979 -404.363444  34.638 -2039.707964 -2053.642429 -2066.089698 -1891.152111
59569    gdb_59570                CC(O)C1CC2NC2C1       2.87975    1.224030    1.072700   2.3782   81.25 -0.2343  0.0729  0.3071  1234.7167  0.195523 -404.337609 -404.328736 -404.327792 -404.371104  34.854 -2044.559864 -2058.544530 -2070.992426 -1895.958830
59570    gdb_59571                CC(O)C1CC2OC2C1       2.91245    1.248420    1.088330   1.1388   77.44 -0.2511  0.0777  0.3288  1203.6593  0.182632 -424.223112 -424.214267 -424.213323 -424.256696  34.155 -1984.982904 -1998.096588 -2009.951488 -1843.175283
59571    gdb_59572                CC(O)C1OC2CC2O1       3.65473    1.159240    0.978280   2.0940   71.40 -0.2448  0.0748  0.3196  1237.4732  0.157644 -460.135483 -460.126706 -460.125762 -460.169204  33.070 -1793.661685 -1805.040306 -1815.709214 -1665.054971
59572    gdb_59573                CC(C)C1CC2CCC12       2.96131    1.138680    0.962530   0.1023   92.04 -0.2586  0.0771  0.3357  1374.6509  0.229372 -352.339172 -352.329676 -352.328732 -352.373604  36.953 -2330.478065 -2346.738705 -2360.965589 -2162.972695
59573    gdb_59574                CC(C)C1CC2COC12       2.92933    1.224730    1.024150   1.5929   85.01 -0.2391  0.0682  0.3073  1285.4718  0.205680 -388.263985 -388.254792 -388.253848 -388.298127  35.141 -2146.964313 -2161.637356 -2174.678248 -1992.391903
59574    gdb_59575                CC(C)C1CC2OCC12       2.94284    1.185110    0.997880   1.7613   84.72 -0.2376  0.0722  0.3098  1302.4632  0.205653 -388.261739 -388.252550 -388.251605 -388.295887  35.207 -2145.554927 -2160.230480 -2173.270745 -1990.986283
59575    gdb_59576                CC(C)C1OC2CCC12       2.92691    1.225790    1.036560   1.5893   85.04 -0.2359  0.0746  0.3105  1283.3755  0.205594 -388.267579 -388.258382 -388.257438 -388.301639  35.351 -2149.219580 -2163.890113 -2176.931005 -1994.595715
59576    gdb_59577                CC(C)C1OC2COC12       2.95737    1.283330    1.082600   1.0079   78.08 -0.2456  0.0571  0.3026  1213.5216  0.181763 -424.189298 -424.180392 -424.179448 -424.223118  33.592 -1963.764315 -1976.839720 -1988.694620 -1822.104786
59577    gdb_59578                CC(C)N1CC2OCC12       3.35357    1.149940    0.956360   2.0847   83.14 -0.2117  0.0717  0.2834  1307.8403  0.193477 -404.299491 -404.290447 -404.289502 -404.333215  34.505 -2020.640476 -2034.517837 -2046.965106 -1872.183142
59578    gdb_59579                CC(O)C1CC2CCC12       3.01409    1.155490    0.975850   1.4483   84.94 -0.2502  0.0683  0.3185  1318.4359  0.205830 -388.264441 -388.255134 -388.254190 -388.298995  35.786 -2147.250457 -2161.851964 -2174.892856 -1992.936581
59579    gdb_59580                CC(O)C1CC2COC12       3.05279    1.203010    1.025220   3.0325   78.05 -0.2404  0.0629  0.3033  1246.5124  0.182123 -424.188138 -424.179193 -424.178249 -424.222028  33.969 -1963.036405 -1976.087337 -1987.942237 -1821.420801
59580    gdb_59581                CC(O)C1CC2OCC12       2.94768    1.239010    1.036190   2.6457   77.70 -0.2376  0.0644  0.3020  1228.2084  0.182164 -424.187457 -424.178493 -424.177549 -424.221617  34.001 -1962.609071 -1975.648081 -1987.502981 -1821.162895
59581    gdb_59582                CC(O)C1NC2COC12       3.07790    1.226330    1.051760   3.5497   74.82 -0.2287  0.0628  0.2915  1211.2768  0.170712 -440.228852 -440.220056 -440.219112 -440.262448  33.443 -1839.980635 -1852.235886 -1863.497790 -1704.557917
59582    gdb_59583                CC(O)C1OC2CCC12       2.97014    1.241440    1.052990   1.0665   77.94 -0.2376  0.0640  0.3016  1228.2827  0.181977 -424.191783 -424.182778 -424.181834 -424.225883  34.196 -1965.323675 -1978.336957 -1990.191857 -1823.839848
59583    gdb_59584                CC(O)C1OC2CNC12       3.08731    1.230590    1.063370   2.0447   74.92 -0.2238  0.0655  0.2893  1206.7016  0.170714 -440.230555 -440.221760 -440.220816 -440.264109  33.509 -1841.049283 -1853.305161 -1864.567065 -1705.600210
59584    gdb_59585                CC(O)C1OC2COC12       3.05979    1.265850    1.090620   1.9622   71.09 -0.2491  0.0530  0.3021  1170.2437  0.158252 -460.112533 -460.103906 -460.102962 -460.146033  32.378 -1779.260354 -1790.733101 -1801.402009 -1650.514960
59585    gdb_59586               CC(C)C1CC=C(C)C1       3.30799    0.946680    0.768190   0.2375   95.32 -0.2238  0.0359  0.2598  1592.7551  0.228430 -352.389552 -352.379355 -352.378410 -352.424386  38.931 -2362.091968 -2377.912725 -2392.138982 -2194.838857
59586    gdb_59587               CC(C)C1CN=C(C)O1       3.21224    1.080100    0.859590   1.4539   83.41 -0.2379  0.0331  0.2710  1421.6662  0.193409 -404.390217 -404.380304 -404.379360 -404.425342  36.317 -2077.571857 -2090.903914 -2103.351810 -1929.993663
59587    gdb_59588               CC(O)C1CC=C(C)C1       3.38660    0.950700    0.774150   1.2606   88.15 -0.2258  0.0344  0.2602  1537.7675  0.204818 -388.316231 -388.306208 -388.305264 -388.351120  37.797 -2179.749148 -2193.901358 -2206.942250 -2025.645488
59588    gdb_59589               CC(O)C1CN=C(C)O1       2.96367    1.157130    1.028070   2.0333   75.87 -0.2450  0.0273  0.2722  1269.0010  0.170308 -440.316909 -440.307456 -440.306512 -440.351369  34.769 -1895.237195 -1907.080172 -1918.342076 -1760.356645
59589    gdb_59590                CC(C)C1CC=CC1=O       2.49270    1.401360    0.940580   3.3386   84.89 -0.2332 -0.0437  0.1895  1278.3392  0.182324 -387.137187 -387.128024 -387.127080 -387.171452  34.638 -2067.740046 -2080.654809 -2092.509709 -1926.615782
59590    gdb_59591                CC(C)N1CC=CC1=O       2.71760    1.352670    1.132850   3.9372   81.18 -0.2345 -0.0244  0.2101  1177.3056  0.171080 -403.203969 -403.194922 -403.193978 -403.237981  33.824 -1961.042181 -1973.140555 -1984.402459 -1826.136531
59591    gdb_59592                CC(O)C1CC=CC1=O       2.66233    1.394470    1.132730   2.8991   77.14 -0.2419 -0.0491  0.1928  1144.6684  0.159173 -423.066588 -423.057831 -423.056887 -423.100255  33.079 -1887.105306 -1898.497104 -1909.166012 -1758.720729
59592    gdb_59593                 CC(C)C1CC=CC1C       2.44940    1.274570    0.958770   0.1186   93.27 -0.2348  0.0287  0.2635  1360.2758  0.228959 -352.379173 -352.369279 -352.368335 -352.413243  38.623 -2355.579052 -2371.589944 -2385.816828 -2187.846524
59593    gdb_59594                 CC(C)C1CC=CC1O       2.23670    1.389770    1.130710   1.4804   85.61 -0.2415  0.0135  0.2550  1230.4612  0.205675 -388.303209 -388.293534 -388.292590 -388.337343  37.290 -2171.577726 -2185.948309 -2198.989201 -2017.000296
59594    gdb_59595                 CC(C)C1OC=NC1C       2.37458    1.397710    1.151010   1.6813   81.31 -0.2422  0.0236  0.2658  1204.6902  0.194168 -404.374583 -404.365036 -404.364091 -404.408745  35.862 -2067.761382 -2081.323106 -2093.770375 -1919.578896
59595    gdb_59596                 CC(O)C1CC=CC1C       2.49728    1.308120    0.961120   1.3351   86.25 -0.2365  0.0277  0.2642  1306.0505  0.205526 -388.307159 -388.297491 -388.296546 -388.341166  37.387 -2174.056386 -2188.431362 -2201.471627 -2019.399263
59596    gdb_59597                 CC(O)C1CC=CC1O       2.55333    1.374970    0.972480   2.8860   79.28 -0.2503  0.0036  0.2540  1245.1372  0.182881 -424.238649 -424.229568 -424.228624 -424.272290  35.226 -1994.732512 -2007.698103 -2019.553003 -1852.960658
59597    gdb_59598                 CC(O)C1OC=NC1C       2.56775    1.403060    0.999910   2.1626   74.99 -0.2456  0.0226  0.2682  1213.7677  0.170442 -440.302879 -440.293519 -440.292574 -440.337092  34.759 -1886.433244 -1898.334579 -1909.595856 -1751.397699
59598    gdb_59599               CC(C)C1CC(=O)CO1       2.89624    1.123780    0.935940   2.0187   78.33 -0.2433 -0.0237  0.2196  1328.1429  0.181032 -424.258147 -424.248655 -424.247711 -424.292934  35.224 -2006.967682 -2019.675367 -2031.530267 -1865.914954
59599    gdb_59600               CC(C)C1CCC(=N)O1       2.65611    1.207110    1.079240   3.2130   82.86 -0.2515  0.0316  0.2831  1265.4182  0.194751 -404.386756 -404.377364 -404.376420 -404.421083  35.463 -2075.400049 -2089.059037 -2101.506933 -1927.321102
59600    gdb_59601               CC(C)C1CCC(=O)C1       3.28015    0.966160    0.781120   2.9450   85.81 -0.2339 -0.0116  0.2223  1507.9435  0.205043 -388.339851 -388.330161 -388.329217 -388.374531  36.794 -2194.570910 -2208.932081 -2221.972973 -2040.336101
59601    gdb_59602               CC(C)C1CCC(=O)N1       2.68048    1.152280    1.041670   3.9309   81.97 -0.2363  0.0370  0.2733  1290.3431  0.195077 -404.411015 -404.401548 -404.400604 -404.445402  35.813 -2090.622790 -2104.234715 -2116.682611 -1942.581494
59602    gdb_59603               CC(C)C1CCC(=O)O1       2.66978    1.205540    1.080230   4.2497   77.87 -0.2622  0.0166  0.2788  1246.1937  0.182557 -424.289710 -424.280440 -424.279496 -424.324053  34.519 -2026.773749 -2039.620741 -2051.475641 -1885.442407
59603    gdb_59604               CC(C)C1CNC(=O)C1       3.46655    0.971400    0.789300   3.9171   82.54 -0.2354  0.0384  0.2738  1475.5380  0.194929 -404.410151 -404.400643 -404.399699 -404.444513  35.868 -2090.080622 -2103.666819 -2116.114715 -1942.023638
59604    gdb_59605               CC(C)C1CNC(=O)N1       2.77089    1.178950    1.088670   4.0832   78.14 -0.2398  0.0584  0.2982  1239.8996  0.183930 -420.468565 -420.459208 -420.458263 -420.502609  35.308 -1978.131761 -1990.923532 -2002.777805 -1836.252604
59605    gdb_59606               CC(C)C1CNC(=O)O1       3.02024    1.107820    1.002970   4.7909   75.01 -0.2594  0.0556  0.3149  1282.6918  0.171679 -440.349762 -440.340633 -440.339689 -440.383963  33.819 -1915.852748 -1927.899038 -1939.160942 -1780.809674
59606    gdb_59607               CC(C)C1COC(=N)C1       3.51974    0.979010    0.797750   3.3645   83.75 -0.2532  0.0332  0.2864  1472.5384  0.194626 -404.384135 -404.374710 -404.373766 -404.418456  35.521 -2073.755348 -2087.393628 -2099.841524 -1925.672636
59607    gdb_59608               CC(C)C1COC(=N)O1       3.46733    1.076040    0.855700   4.3640   76.96 -0.2516  0.0573  0.3089  1369.3966  0.170866 -440.318831 -440.309665 -440.308720 -440.353053  33.814 -1896.443267 -1908.466340 -1919.727616 -1761.413370
59608    gdb_59609               CC(C)C1COC(=O)C1       3.54455    0.974510    0.795560   4.6176   78.41 -0.2617  0.0168  0.2785  1451.1178  0.182503 -424.286562 -424.277303 -424.276359 -424.320777  34.557 -2024.798351 -2037.652245 -2049.507145 -1883.386687
59609    gdb_59610               CC(C)C1COC(=O)N1       2.81139    1.192500    1.108520   5.0787   74.26 -0.2574  0.0496  0.3070  1211.3179  0.171637 -440.347037 -440.337938 -440.336994 -440.381040  33.879 -1914.142786 -1926.207901 -1937.469806 -1778.975465
59610    gdb_59611               CC(C)C1COC(=O)O1       2.87301    1.210560    1.112080   5.1194   70.86 -0.2896  0.0440  0.3336  1191.4489  0.159230 -460.225919 -460.217009 -460.216064 -460.260102  32.434 -1850.411089 -1861.706251 -1872.374532 -1722.094284
59611    gdb_59612               CC(C)C1OCC(=N)O1       3.02484    1.143110    1.025280   2.1100   76.67 -0.2675  0.0221  0.2896  1268.7439  0.170414 -440.313035 -440.303789 -440.302844 -440.347350  33.998 -1892.806225 -1904.779097 -1916.040373 -1757.834687
59612    gdb_59613               CC(C)C1OCC(=O)O1       3.03447    1.145270    1.029400   2.8862   71.87 -0.2726  0.0040  0.2765  1245.8812  0.158202 -460.214515 -460.205422 -460.204478 -460.248751  33.044 -1843.254977 -1854.435305 -1865.104213 -1714.971429
59613    gdb_59614               CC(C)N1CCC(=O)C1       3.38257    1.030110    0.826280   2.8628   83.41 -0.2218 -0.0158  0.2060  1427.6850  0.193479 -404.374208 -404.364767 -404.363823 -404.408548  35.705 -2067.526066 -2081.154306 -2093.602202 -1919.455277
59614    gdb_59615               CC(O)C1CC(=O)CO1       3.74289    1.002660    0.923230   2.0696   72.01 -0.2467 -0.0259  0.2208  1311.6786  0.158022 -460.188758 -460.179772 -460.178827 -460.222701  33.571 -1827.092227 -1838.339699 -1849.007979 -1698.624820
59615    gdb_59616               CC(O)C1CCC(=N)O1       2.94655    1.141690    1.006300   2.5371   76.55 -0.2607  0.0263  0.2871  1271.5545  0.171352 -440.317193 -440.308177 -440.307233 -440.351136  34.052 -1895.415407 -1907.532606 -1918.794510 -1760.210436
59616    gdb_59617               CC(O)C1CCC(=O)C1       3.13109    0.996930    0.892370   4.1718   78.87 -0.2304 -0.0067  0.2236  1383.1435  0.181642 -424.266894 -424.257446 -424.256502 -424.301335  35.542 -2012.456504 -2025.191799 -2037.046699 -1871.186657
59617    gdb_59618               CC(O)C1CCC(=O)N1       3.00879    1.083030    0.957560   3.1404   75.84 -0.2450  0.0252  0.2702  1304.9206  0.171740 -440.340261 -440.331205 -440.330261 -440.374184  34.286 -1909.890785 -1921.982883 -1933.244787 -1774.673263
59618    gdb_59619               CC(O)C1CCC(=O)O1       2.95832    1.145140    1.010190   3.4392   71.62 -0.2683  0.0104  0.2787  1248.9237  0.159183 -460.219976 -460.211101 -460.210156 -460.253855  33.110 -1846.681803 -1857.998928 -1868.667209 -1718.174235
59619    gdb_59620               CC(O)C1CNC(=O)C1       3.56401    0.972540    0.793350   4.4655   75.44 -0.2371  0.0363  0.2734  1423.3717  0.171209 -440.335744 -440.326400 -440.325455 -440.370116  34.768 -1907.056327 -1918.967703 -1930.228979 -1772.120557
59620    gdb_59621               CC(O)C1CNC(=O)N1       3.20452    1.083140    0.971080   3.2200   71.98 -0.2509  0.0548  0.3057  1271.2416  0.161068 -456.398866 -456.390057 -456.389113 -456.432432  33.399 -1798.061779 -1809.419691 -1820.088599 -1668.997610
59621    gdb_59622               CC(O)C1CNC(=O)O1       3.09121    1.159280    1.033120   3.8539   67.98 -0.2630  0.0503  0.3134  1210.0210  0.148409 -476.278951 -476.270211 -476.269267 -476.312750  32.340 -1735.084975 -1745.597634 -1755.673546 -1612.904580
59622    gdb_59623               CC(O)C1COC(=N)C1       2.98533    1.123320    0.937510   4.3609   76.27 -0.2534  0.0328  0.2862  1302.1195  0.171180 -440.308394 -440.299266 -440.298322 -440.342678  34.201 -1889.893956 -1901.940873 -1913.202777 -1754.902965
59623    gdb_59624               CC(O)C1COC(=N)O1       3.17199    1.154680    1.032090   3.3678   69.40 -0.2566  0.0531  0.3097  1214.9918  0.147753 -476.246298 -476.237538 -476.236594 -476.280323  32.199 -1714.594924 -1725.095032 -1735.170944 -1592.556346
59624    gdb_59625               CC(O)C1COC(=O)C1       3.05081    1.109320    0.924470   5.4470   71.15 -0.2624  0.0168  0.2792  1289.7102  0.159088 -460.211049 -460.202104 -460.201160 -460.245143  33.220 -1841.080031 -1852.353230 -1863.022138 -1712.707377
59625    gdb_59626               CC(O)C1COC(=O)N1       3.28397    1.087950    0.978160   4.4973   68.17 -0.2702  0.0436  0.3138  1248.4866  0.148513 -476.275822 -476.267155 -476.266211 -476.309491  32.188 -1733.121500 -1743.679966 -1753.755878 -1610.859529
59626    gdb_59627               CC(O)C1COC(=O)O1       3.15167    1.167750    1.046130   4.5469   64.34 -0.2889  0.0397  0.3287  1185.1329  0.135826 -496.154254 -496.145650 -496.144706 -496.188356  31.056 -1669.107424 -1678.816871 -1688.299787 -1553.854729
59627    gdb_59628               CC(O)C1OCC(=N)O1       2.86216    1.286250    1.162540   2.4525   68.97 -0.2585  0.0197  0.2781  1138.0180  0.147167 -476.236880 -476.228068 -476.227124 -476.270663  32.555 -1708.685044 -1719.152522 -1729.228434 -1586.494609
59628    gdb_59629               CC(O)C1OCC(=O)O1       2.86688    1.299430    1.171850   2.5155   64.24 -0.2654  0.0027  0.2682  1112.8984  0.135025 -496.139197 -496.130570 -496.129626 -496.172829  31.542 -1659.659021 -1669.354035 -1678.836951 -1544.111396
59629    gdb_59630               CC(C)C1CCC(C)=C1       3.16052    0.963040    0.776090   0.3092   96.56 -0.2240  0.0336  0.2575  1589.2967  0.228488 -352.389272 -352.379020 -352.378076 -352.424275  38.968 -2361.916266 -2377.702510 -2391.929394 -2194.769203
59630    gdb_59631               CC(C)C1COC(C)=N1       3.30522    1.042770    0.839090   1.0242   84.21 -0.2389  0.0301  0.2690  1448.0167  0.193548 -404.387781 -404.377884 -404.376939 -404.422761  36.274 -2076.043245 -2089.385342 -2101.832610 -1928.374063
59631    gdb_59632               CC(C)C1COC(N)=N1       3.36659    1.053650    0.846210   1.4718   80.62 -0.2195  0.0589  0.2784  1404.7335  0.183191 -420.443649 -420.434085 -420.433141 -420.478175  35.831 -1962.496747 -1975.158624 -1987.013524 -1820.920049
59632    gdb_59633               CC(C)C1OCC(C)=C1       3.24132    1.018120    0.826490   1.7030   89.70 -0.2242  0.0226  0.2468  1493.0591  0.204199 -388.312253 -388.302114 -388.301170 -388.347392  37.533 -2177.252917 -2191.332337 -2204.373229 -2023.306134
59633    gdb_59634               CC(O)C1CCC(C)=C1       2.67888    1.131290    1.014450   1.5963   88.30 -0.2321  0.0215  0.2536  1344.4555  0.205349 -388.317500 -388.307614 -388.306670 -388.352009  37.528 -2180.545457 -2194.783636 -2207.824528 -2026.203343
59634    gdb_59635               CC(O)C1COC(C)=N1       3.03676    1.126940    1.017770   1.2230   76.53 -0.2461  0.0207  0.2667  1280.9282  0.170466 -440.317214 -440.307742 -440.306798 -440.351758  34.678 -1895.428585 -1907.259640 -1918.521544 -1760.600746
59635    gdb_59636               CC(O)C1COC(N)=N1       3.12252    1.134600    1.026130   2.5398   73.01 -0.2282  0.0501  0.2783  1241.9968  0.160208 -456.373948 -456.364868 -456.363924 -456.407896  34.164 -1782.425509 -1793.613367 -1804.282275 -1653.601049
59636    gdb_59637               CC(O)C1OCC(C)=C1       3.32904    1.019450    0.830900   1.1542   82.31 -0.2238  0.0227  0.2465  1441.5229  0.180662 -424.238328 -424.228450 -424.227506 -424.273148  36.347 -1994.531081 -2006.996548 -2018.851448 -1853.499061
59637    gdb_59638                CC(C)C1CC(C)CO1       3.34936    0.941740    0.891130   1.5294   88.93 -0.2371  0.0818  0.3190  1499.3056  0.228552 -389.514740 -389.504380 -389.503436 -389.550279  38.711 -2303.972712 -2319.690557 -2333.917442 -2136.905971
59638    gdb_59639                CC(C)C1CC(O)CO1       2.77189    1.180210    1.053470   1.7584   81.54 -0.2437  0.0720  0.3157  1287.4241  0.205122 -425.438099 -425.428147 -425.427203 -425.472967  37.275 -2119.546562 -2133.742698 -2146.783590 -1965.173700
59639    gdb_59640                CC(C)C1CCC(C)C1       3.09090    0.925880    0.755880   0.0885   96.12 -0.2956  0.0798  0.3754  1649.3795  0.252384 -353.590691 -353.580114 -353.579170 -353.626317  40.331 -2487.965881 -2505.325290 -2520.738166 -2307.838795
59640    gdb_59641                CC(C)C1CCC(C)O1       3.01568    1.026830    0.815650   1.1739   89.50 -0.2460  0.0841  0.3301  1528.4211  0.228383 -389.520439 -389.510024 -389.509080 -389.556431  38.801 -2307.548886 -2323.232218 -2337.459102 -2140.766406
59641    gdb_59642                CC(C)C1CCC(O)C1       2.83519    1.005580    0.870540   1.3218   88.64 -0.2593  0.0744  0.3337  1481.7124  0.229278 -389.515218 -389.505163 -389.504219 -389.550329  38.772 -2304.272661 -2320.181897 -2334.408781 -2136.937346
59642    gdb_59643                CC(C)C1COC(C)C1       3.28776    0.939760    0.776670   1.5634   89.25 -0.2372  0.0809  0.3181  1580.9719  0.228397 -389.514850 -389.504475 -389.503531 -389.550456  38.753 -2304.041738 -2319.750171 -2333.977055 -2137.017040
59643    gdb_59644                CC(C)C1COC(C)O1       3.20960    1.036770    0.835860   1.0734   82.42 -0.2515  0.0837  0.3352  1466.1717  0.204361 -425.447096 -425.436920 -425.435976 -425.482645  37.211 -2125.192260 -2139.247834 -2152.288727 -1971.246732
59644    gdb_59645                CC(C)C1OCC(C)O1       3.18069    1.059970    0.849560   1.2090   82.72 -0.2481  0.0901  0.3382  1455.7448  0.204430 -425.447695 -425.437529 -425.436585 -425.483190  37.204 -2125.568138 -2139.629987 -2152.670880 -1971.588725
59645    gdb_59646                CC(O)C1CC(C)CO1       3.50865    0.958460    0.913340   1.9409   81.81 -0.2484  0.0800  0.3284  1432.9313  0.205534 -425.444954 -425.435096 -425.434152 -425.479799  37.071 -2123.848136 -2138.103258 -2151.144150 -1969.460842
59646    gdb_59647                CC(O)C1CC(O)CO1       2.68412    1.321310    1.145590   3.4235   74.74 -0.2434  0.0598  0.3032  1177.8909  0.182274 -461.368537 -461.359268 -461.358324 -461.402357  35.468 -1939.562548 -1952.409540 -1964.264440 -1797.646995
59647    gdb_59648                CC(O)C1CCC(C)C1       3.19428    0.931710    0.762880   1.2731   89.25 -0.2608  0.0766  0.3374  1591.6929  0.228790 -389.517269 -389.506911 -389.505967 -389.552742  39.162 -2305.559682 -2321.278783 -2335.505667 -2138.451526
59648    gdb_59649                CC(O)C1CCC(C)O1       2.73972    1.138120    1.040810   1.9402   81.67 -0.2509  0.0776  0.3285  1317.9163  0.205576 -425.448920 -425.439155 -425.438211 -425.483923  37.004 -2126.336837 -2140.650317 -2153.691209 -1972.048689
59649    gdb_59650                CC(O)C1CCC(O)C1       2.65104    1.117950    0.978270   2.5050   81.26 -0.2546  0.0686  0.3232  1340.5346  0.205845 -425.442163 -425.432386 -425.431442 -425.476883  37.555 -2122.096759 -2136.402709 -2149.443601 -1967.631026
59650    gdb_59651                CC(O)C1COC(C)C1       3.36767    0.941640    0.780880   1.6122   82.17 -0.2409  0.0692  0.3101  1527.2831  0.204680 -425.440950 -425.430735 -425.429791 -425.476613  37.658 -2121.335590 -2135.366691 -2148.407583 -1967.461598
59651    gdb_59652                CC(O)C1COC(C)O1       2.87124    1.145990    1.036070   1.7878   74.95 -0.2621  0.0790  0.3411  1281.8439  0.181579 -461.375191 -461.365583 -461.364639 -461.410044  35.444 -1943.737993 -1956.372259 -1968.227159 -1802.470657
59652    gdb_59653                CC(O)C1OCC(C)O1       3.31170    1.068300    0.973020   2.8324   74.58 -0.2487  0.0823  0.3310  1316.0550  0.181408 -461.372911 -461.363209 -461.362265 -461.407858  35.654 -1942.307272 -1954.882553 -1966.737453 -1801.098922
59653    gdb_59654                CC(C)C1CCC1(C)C       2.20208    1.240730    0.998700   0.0617   95.72 -0.2735  0.0759  0.3495  1404.0459  0.250510 -353.566089 -353.555228 -353.554284 -353.601004  42.178 -2472.527905 -2489.709101 -2505.121977 -2291.954660
59654    gdb_59655                CC(C)C1CCC1(C)O       2.23964    1.266030    1.012240   1.3454   88.83 -0.2507  0.0739  0.3246  1350.1784  0.226808 -389.496104 -389.485445 -389.484501 -389.530927  41.088 -2292.278454 -2307.808675 -2322.035559 -2124.762417
59655    gdb_59656                CC(C)C1COC1(C)C       2.43694    1.113260    1.099080   1.7101   88.18 -0.2372  0.0769  0.3141  1356.0104  0.226627 -389.487340 -389.476588 -389.475644 -389.522822  40.561 -2286.778965 -2302.250827 -2316.477711 -2119.676456
59656    gdb_59657                CC(C)C1OCC1(C)C       2.26918    1.263370    1.022020   1.6514   88.73 -0.2395  0.0701  0.3096  1353.3927  0.226557 -389.490765 -389.479966 -389.479022 -389.526054  40.569 -2288.928184 -2304.370553 -2318.597437 -2121.704565
59657    gdb_59658                CC(C)C1OCC1(C)O       2.30635    1.283050    1.030400   2.2816   81.91 -0.2420  0.0639  0.3059  1303.3847  0.202857 -425.418162 -425.407602 -425.406657 -425.453213  39.483 -2107.035915 -2120.850526 -2133.890790 -1952.777888
59658    gdb_59659                CC(O)C1CCC1(C)C       2.24077    1.269720    1.021210   1.3367   88.64 -0.2535  0.0703  0.3238  1343.1449  0.226997 -389.493494 -389.482827 -389.481883 -389.528393  40.992 -2290.640656 -2306.165856 -2320.392740 -2123.172309
59659    gdb_59660                CC(O)C1CCC1(C)O       2.28873    1.310070    1.043410   2.5829   81.62 -0.2545  0.0669  0.3213  1280.7777  0.203656 -425.423590 -425.413231 -425.412287 -425.458316  39.656 -2110.442034 -2124.382774 -2137.423666 -1955.980066
59660    gdb_59661                CC(O)C1COC1(C)C       2.36879    1.246180    1.021680   2.0636   81.32 -0.2403  0.0653  0.3056  1307.2221  0.202881 -425.419873 -425.409316 -425.408372 -425.455053  39.491 -2108.109583 -2121.926076 -2134.966968 -1953.932504
59661    gdb_59662                CC(O)C1OCC1(C)C       2.31391    1.285200    1.037250   1.1360   81.62 -0.2408  0.0639  0.3047  1298.3445  0.203157 -425.416564 -425.406026 -425.405082 -425.451877  39.281 -2106.033156 -2119.861571 -2132.902463 -1951.939536
59662    gdb_59663                CC(O)C1OCC1(C)O       2.37650    1.287950    1.035250   1.2334   74.60 -0.2449  0.0593  0.3042  1255.0245  0.179490 -461.344432 -461.334174 -461.333230 -461.379320  38.173 -1924.436444 -1936.662829 -1948.517729 -1783.191070
59663    gdb_59664                CC(C)C1CCC11CC1       2.34689    1.327200    0.959350   0.1424   92.98 -0.2599  0.0848  0.3446  1357.8655  0.228348 -352.340959 -352.331083 -352.330139 -352.375284  38.484 -2331.599423 -2347.621611 -2361.848495 -2164.026910
59664    gdb_59665                CC(C)C1CCC11CO1       2.39198    1.338650    0.964630   1.7811   85.57 -0.2547  0.0749  0.3296  1314.7348  0.204605 -388.268622 -388.259033 -388.258089 -388.302712  36.755 -2149.874072 -2164.298621 -2177.339513 -1995.269032
59665    gdb_59666                CC(C)C1COC11CC1       2.65357    1.190260    1.082330   1.7107   85.28 -0.2232  0.0791  0.3024  1288.0002  0.204388 -388.261087 -388.251389 -388.250445 -388.295639  36.881 -2145.145792 -2159.501942 -2172.542835 -1990.830661
59666    gdb_59667                CC(C)C1OCC11CC1       2.63227    1.212480    1.093020   1.6499   85.48 -0.2387  0.0740  0.3127  1279.6033  0.204494 -388.263686 -388.253963 -388.253019 -388.298148  36.757 -2146.776687 -2161.117151 -2174.158043 -1992.405081
59667    gdb_59668                CC(C)C1OCC11CN1       2.65455    1.215950    1.091420   1.9251   81.86 -0.2431  0.0636  0.3066  1256.8533  0.193279 -404.305546 -404.295985 -404.295041 -404.339905  35.836 -2024.440043 -2037.992982 -2050.440878 -1876.381177
59668    gdb_59669                CC(C)C1OCC11CO1       2.69124    1.210130    1.083990   1.7627   78.16 -0.2517  0.0690  0.3206  1244.5130  0.180508 -424.188389 -424.178933 -424.177988 -424.222719  35.106 -1963.193909 -1975.924185 -1987.778457 -1821.854410
59669    gdb_59670                CC(O)C1CCC11CC1       2.38378    1.370340    0.979350   1.4792   85.93 -0.2529  0.0693  0.3221  1296.8537  0.204862 -388.268901 -388.259218 -388.258274 -388.303220  37.276 -2150.049147 -2164.414710 -2177.455602 -1995.587807
59670    gdb_59671                CC(O)C1CCC11CN1       2.40756    1.380230    0.983350   2.4063   82.28 -0.2320  0.0607  0.2927  1271.0263  0.193764 -404.312463 -404.302949 -404.302005 -404.346678  36.322 -2028.780523 -2042.362955 -2054.810851 -1880.631295
59671    gdb_59672                CC(O)C1CCC11CO1       2.43743    1.376040    0.979570   2.0158   78.59 -0.2524  0.0645  0.3170  1258.1971  0.180906 -424.196013 -424.186544 -424.185600 -424.230260  35.665 -1967.978038 -1980.700156 -1992.555056 -1826.586455
59672    gdb_59673                CC(O)C1COC11CC1       2.53393    1.341840    0.984200   2.3836   78.63 -0.2235  0.0642  0.2877  1258.8153  0.180726 -424.189820 -424.180348 -424.179404 -424.224192  35.753 -1964.091875 -1976.812110 -1988.667010 -1822.778731
59673    gdb_59674                CC(O)C1OCC11CC1       2.47891    1.379550    0.996320   0.9342   78.80 -0.2380  0.0609  0.2989  1250.4235  0.180935 -424.191149 -424.181667 -424.180723 -424.225449  35.623 -1964.925834 -1977.639794 -1989.494694 -1823.567509
59674    gdb_59675                CC(O)C1OCC11CN1       2.50306    1.385920    0.996390   1.5226   75.19 -0.2401  0.0534  0.2935  1227.1327  0.169802 -440.233054 -440.223736 -440.222792 -440.267237  34.692 -1842.617428 -1854.545119 -1865.807023 -1707.563058
59675    gdb_59676                CC(O)C1OCC11CO1       2.54211    1.377520    0.992640   0.7698   71.59 -0.2510  0.0575  0.3085  1214.1903  0.156987 -460.115258 -460.106071 -460.105127 -460.149315  33.960 -1780.970316 -1792.091658 -1802.760566 -1652.574444
59676    gdb_59677                 CC(C)C1CCC1C#C       2.09004    1.341240    0.977690   0.6001   91.43 -0.2527  0.0500  0.3027  1338.3209  0.204068 -351.122349 -351.112209 -351.111264 -351.157143  38.527 -2194.762301 -2208.841720 -2221.881985 -2040.855051
59677    gdb_59678                 CC(C)C1CCC1C#N       2.11285    1.352570    0.983590   3.9211   86.09 -0.2973  0.0317  0.3290  1309.6761  0.193859 -367.231502 -367.221701 -367.220757 -367.266197  36.408 -2114.652619 -2128.055584 -2140.503480 -1967.060620
59678    gdb_59679                 CC(C)C1CNC1C#N       2.07809    1.449160    0.948770   4.4523   82.83 -0.2478  0.0152  0.2630  1290.0118  0.182587 -383.265723 -383.256044 -383.255100 -383.300416  35.651 -1987.522433 -2000.112774 -2011.967674 -1846.306553
59679    gdb_59680                 CC(C)C1COC1C#C       2.11015    1.387590    0.967710   1.8854   83.93 -0.2531  0.0217  0.2748  1296.0939  0.180237 -387.039958 -387.030037 -387.029092 -387.074833  36.734 -2006.727974 -2019.167085 -2031.021357 -1865.986490
59680    gdb_59681                 CC(C)C1COC1C#N       2.13316    1.399110    0.977230   4.2098   78.60 -0.2779  0.0005  0.2784  1266.0237  0.169919 -403.146072 -403.136490 -403.135545 -403.180771  34.728 -1924.711293 -1936.473949 -1947.735225 -1790.236741
59681    gdb_59682                 CC(C)C1OCC1C#C       2.08677    1.437970    0.978040   1.2374   84.41 -0.2494  0.0379  0.2873  1284.7396  0.180156 -387.045323 -387.035308 -387.034364 -387.080459  36.855 -2010.094560 -2022.474685 -2034.329585 -1869.516856
59682    gdb_59683                 CC(C)C1OCC1C#N       2.10465    1.452860    0.986980   2.8905   79.22 -0.2667  0.0171  0.2838  1254.4633  0.169915 -403.152458 -403.142801 -403.141856 -403.187492  34.751 -1928.718565 -1940.434158 -1951.695435 -1794.454229
59683    gdb_59684                 CC(C)N1CCC1C#N       2.28766    1.335650    0.913400   4.3333   84.25 -0.2375  0.0176  0.2551  1321.4430  0.181915 -383.268495 -383.258861 -383.257917 -383.303057  35.551 -1989.261888 -2001.880467 -2013.735367 -1847.963804
59684    gdb_59685                 CC(O)C1CCC1C#C       2.14067    1.339510    0.988730   2.0267   84.41 -0.2483  0.0491  0.2974  1292.0017  0.180418 -387.046549 -387.036585 -387.035641 -387.081352  37.389 -2010.863886 -2023.276014 -2035.130914 -1870.077221
59685    gdb_59686                 CC(O)C1CCC1C#N       2.15754    1.385160    1.003410   3.6300   79.14 -0.2724  0.0345  0.3068  1252.6554  0.170120 -403.156979 -403.147279 -403.146334 -403.191829  35.346 -1931.555533 -1943.244143 -1954.505420 -1797.175736
59686    gdb_59687                 CC(O)C1CNC1C#N       2.13488    1.483570    0.963170   5.9288   76.08 -0.2510  0.0197  0.2707  1236.0090  0.158877 -419.189965 -419.180511 -419.179566 -419.224499  34.489 -1803.650374 -1814.604171 -1825.272451 -1675.449658
59687    gdb_59688                 CC(O)C1COC1C#C       2.14642    1.407840    0.977660   2.4118   77.01 -0.2535  0.0235  0.2770  1247.2223  0.156560 -422.963575 -422.953829 -422.952885 -422.998521  35.580 -1822.463721 -1833.234913 -1843.903821 -1694.881729
59688    gdb_59689                 CC(O)C1COC1C#N       2.17988    1.420060    0.987980   5.5454   71.79 -0.2793  0.0028  0.2821  1216.6392  0.146201 -439.069355 -439.059947 -439.059003 -439.104124  33.582 -1740.237452 -1750.331561 -1760.407474 -1618.921764
59689    gdb_59690                 CC(O)C1NCC1C#N       2.16819    1.397180    0.999770   5.9434   76.07 -0.2448  0.0288  0.2736  1235.3017  0.159047 -419.194806 -419.185354 -419.184410 -419.229394  34.413 -1806.688145 -1817.643197 -1828.312105 -1678.521314
59690    gdb_59691                 CC(O)C1OCC1C#C       2.11826    1.457520    0.989430   1.0307   77.34 -0.2468  0.0405  0.2873  1236.3123  0.156611 -422.968471 -422.958698 -422.957753 -423.003513  35.639 -1825.536005 -1836.290254 -1846.958535 -1698.014254
59691    gdb_59692                 CC(O)C1OCC1C#N       2.11140    1.568490    1.001740   2.5950   72.03 -0.2609  0.0065  0.2674  1186.0933  0.146562 -439.078491 -439.069209 -439.068265 -439.112982  33.392 -1745.970374 -1756.143550 -1766.219462 -1624.480239
59692    gdb_59693                 CN(C)C1CCC1C#N       2.17481    1.430420    1.034780   4.3448   83.76 -0.2226  0.0329  0.2555  1246.4981  0.182372 -383.261166 -383.251638 -383.250694 -383.295516  35.207 -1984.662875 -1997.347969 -2009.202869 -1843.231759
59693    gdb_59694                 CN(C)C1CNC1C#N       2.14346    1.509150    0.995720   5.0486   80.33 -0.2249  0.0166  0.2414  1233.7513  0.170877 -399.293210 -399.283643 -399.282699 -399.328434  34.627 -1856.166602 -1867.938043 -1879.199947 -1721.661303
59694    gdb_59695                 CN(C)C1COC1C#C       2.18925    1.454310    1.016420   2.2011   81.67 -0.2203  0.0215  0.2418  1235.5853  0.168697 -403.068362 -403.058710 -403.057766 -403.102788  35.560 -1875.947568 -1887.666299 -1898.928203 -1741.301707
59695    gdb_59696                 CN(C)C1COC1C#N       2.20135    1.474820    1.030390   4.6811   76.40 -0.2347  0.0003  0.2351  1203.6389  0.158327 -419.174586 -419.165242 -419.164297 -419.208900  33.608 -1793.999913 -1805.022736 -1815.691016 -1665.661145
59696    gdb_59697                 CC(C)C1CCC1C=O       1.99845    1.374040    0.923600   2.7805   86.04 -0.2449 -0.0226  0.2223  1358.1294  0.204106 -388.298683 -388.288576 -388.287632 -388.333967  37.345 -2168.737620 -2182.837120 -2195.878012 -2014.881826
59697    gdb_59698                 CC(C)C1CCN1C=O       2.26091    1.238840    0.975170   4.1768   84.03 -0.2394  0.0237  0.2630  1326.4569  0.193567 -404.369144 -404.359242 -404.358298 -404.404365  36.027 -2064.348360 -2077.687319 -2090.135215 -1916.830407
59698    gdb_59699                 CC(C)C1COC1C=O       2.29303    1.267570    1.002420   3.5752   78.68 -0.2420 -0.0322  0.2098  1286.6827  0.180123 -424.215623 -424.205714 -424.204770 -424.251033  35.520 -1980.283490 -1992.729503 -2004.584403 -1839.621700
59699    gdb_59700                 CC(C)C1OCC1C=O       2.07935    1.388680    0.927000   1.2880   79.17 -0.2480 -0.0344  0.2136  1313.0090  0.180225 -424.221202 -424.211249 -424.210305 -424.256825  35.647 -1983.784362 -1996.202765 -2008.057665 -1843.256232
59700    gdb_59701                 CC(O)C1CCC1C=O       2.13564    1.371470    0.913250   3.8708   79.74 -0.2354 -0.0117  0.2236  1313.5071  0.180815 -424.224214 -424.214472 -424.213527 -424.259062  36.008 -1985.674419 -1998.225227 -2010.079499 -1844.659969
59701    gdb_59702                 CC(O)C1CCN1C=O       2.35763    1.266200    0.986020   3.0482   77.03 -0.2489  0.0142  0.2631  1266.6865  0.170268 -440.297915 -440.288428 -440.287484 -440.332563  34.583 -1883.318289 -1895.139931 -1906.401835 -1748.555711
59702    gdb_59703                 CC(O)C1COC1C=O       2.26930    1.379660    1.015990   4.7284   71.85 -0.2397 -0.0235  0.2161  1216.7064  0.156546 -460.141978 -460.132255 -460.131311 -460.178044  34.279 -1797.737356 -1808.522354 -1819.191262 -1670.602150
59703    gdb_59704                 CC(O)C1OCC1C=O       1.91121    1.735320    1.165870   0.9578   71.90 -0.2452 -0.0213  0.2239  1122.6234  0.156819 -460.146926 -460.137393 -460.136449 -460.181492  34.278 -1800.842271 -1811.746495 -1822.415403 -1672.765802
59704    gdb_59705                 CN(C)C1COC1C=O       2.05783    1.551590    0.995950   2.9813   75.89 -0.2291 -0.0331  0.1960  1227.7010  0.168732 -440.249089 -440.239529 -440.238585 -440.283593  34.488 -1852.679534 -1864.455368 -1875.717272 -1717.826595
59705    gdb_59706                CC(C)C1CCC2CC12       2.85256    1.196710    0.952640   0.1456   91.83 -0.2592  0.0824  0.3416  1362.9661  0.230433 -352.369968 -352.360705 -352.359761 -352.403646  36.869 -2349.802832 -2366.209682 -2380.436566 -2181.824320
59706    gdb_59707                CC(C)C1CCC2OC12       2.97068    1.210120    0.966760   1.6950   84.79 -0.2545  0.0820  0.3365  1314.9976  0.206265 -388.297737 -388.288661 -388.287717 -388.331434  35.298 -2168.143996 -2182.890458 -2195.931350 -2013.292345
59707    gdb_59708                CC(C)C1COC2CC12       2.94079    1.217270    0.968130   1.4778   84.24 -0.2266  0.0798  0.3064  1306.9067  0.206298 -388.285079 -388.276046 -388.275102 -388.318593  35.395 -2160.200988 -2174.974432 -2188.015324 -2005.234502
59708    gdb_59709                CC(C)C1OCC2CC12       2.95040    1.261360    0.999820   1.4008   85.40 -0.2466  0.0860  0.3326  1287.6914  0.206372 -388.295042 -388.286002 -388.285058 -388.328589  35.278 -2166.452860 -2181.221912 -2194.262804 -2011.507082
59709    gdb_59710                CC(C)C1OCC2NC12       2.97344    1.285870    1.011130   2.6551   82.29 -0.2370  0.0720  0.3090  1259.1214  0.194816 -404.333893 -404.324919 -404.323975 -404.367522  34.524 -2042.228041 -2056.149328 -2068.597224 -1893.711093
59710    gdb_59711                CC(C)C1OCC2OC12       3.01949    1.292470    1.017340   1.9392   78.48 -0.2528  0.0809  0.3337  1237.2703  0.181983 -424.217419 -424.208521 -424.207576 -424.251078  33.752 -1981.410496 -1994.490921 -2006.345193 -1839.649938
59711    gdb_59712                CC(O)C1CCC2CC12       2.93382    1.197620    0.959780   1.5385   84.67 -0.2535  0.0732  0.3267  1312.6521  0.206780 -388.296362 -388.287290 -388.286346 -388.329897  35.759 -2167.281172 -2182.030143 -2195.071035 -2012.327864
59712    gdb_59713                CC(O)C1CCC2CN12       2.93685    1.252740    1.165670   0.7981   80.91 -0.2303  0.0783  0.3085  1193.4166  0.195533 -404.335197 -404.326408 -404.325464 -404.368414  34.616 -2043.046312 -2057.083689 -2069.531585 -1894.270831
59713    gdb_59714                CC(O)C1CCC2NC12       3.00401    1.211130    0.972460   2.0141   81.42 -0.2306  0.0718  0.3024  1282.9483  0.195474 -404.340012 -404.331078 -404.330134 -404.373472  34.933 -2046.067768 -2060.014156 -2072.462052 -1897.444771
59714    gdb_59715                CC(O)C1CCC2OC12       3.05939    1.214220    0.976190   3.0254   77.58 -0.2540  0.0705  0.3245  1262.7941  0.182602 -424.224327 -424.215464 -424.214519 -424.257810  34.184 -1985.745328 -1998.847716 -2010.701988 -1843.874328
59715    gdb_59716                CC(O)C1CCN2CC12       3.03652    1.202050    0.967650   2.1575   80.98 -0.2262  0.0688  0.2951  1283.8605  0.195111 -404.332498 -404.323556 -404.322612 -404.365992  34.831 -2041.352665 -2055.294033 -2067.741929 -1892.751004
59716    gdb_59717                CC(O)C1COC2CC12       3.02512    1.217090    0.974400   1.3295   77.23 -0.2292  0.0684  0.2976  1257.5773  0.182583 -424.210685 -424.201827 -424.200883 -424.244113  34.301 -1977.184850 -1990.290376 -2002.145276 -1835.279337
59717    gdb_59718                CC(O)C1OCC2CC12       3.03169    1.260570    1.008220   1.4536   78.22 -0.2474  0.0754  0.3228  1238.2574  0.182619 -424.220266 -424.211395 -424.210451 -424.253737  34.202 -1983.197014 -1996.294382 -2008.149282 -1841.318484
59718    gdb_59719                CC(O)C1OCC2NC12       3.06447    1.298330    1.026670   1.4435   75.20 -0.2366  0.0784  0.3151  1203.7353  0.171165 -440.259836 -440.251031 -440.250087 -440.293336  33.442 -1859.423374 -1871.672977 -1882.934881 -1723.940415
59719    gdb_59720                CC(O)C1OCC2OC12       3.10461    1.295910    1.029170   2.6935   71.26 -0.2528  0.0695  0.3223  1185.6966  0.158379 -460.142899 -460.134244 -460.133300 -460.176307  32.599 -1798.315292 -1809.770469 -1820.439377 -1669.512167
59720    gdb_59721                 CC(C)C1CCC=C1C       2.11899    1.339040    1.071140   0.2637   94.32 -0.2236  0.0349  0.2585  1325.0394  0.228673 -352.387025 -352.376765 -352.375821 -352.421996  38.902 -2360.506253 -2376.287477 -2390.514361 -2193.339110
59721    gdb_59722                 CC(C)C1OCC=C1C       2.21999    1.392190    1.088460   1.6341   87.88 -0.2244  0.0243  0.2487  1268.3658  0.204423 -388.311686 -388.301638 -388.300694 -388.346446  37.370 -2176.897119 -2191.033642 -2204.074534 -2022.712511
59722    gdb_59723                 CC(O)C1CCC=C1C       2.28206    1.377840    0.903870   1.3841   88.32 -0.2231  0.0338  0.2570  1349.0959  0.205225 -388.314460 -388.304567 -388.303623 -388.348963  37.648 -2178.637829 -2192.871616 -2205.912508 -2024.291951
59723    gdb_59724                 CC(O)C1OCC=C1C       2.25079    1.489410    0.956730   0.8751   81.51 -0.2230  0.0242  0.2471  1269.2432  0.180921 -424.237764 -424.227991 -424.227047 -424.272362  36.217 -1994.177166 -2006.708521 -2018.563421 -1853.005839
59724    gdb_59725                 CC(C)C1CC=CCO1       3.03581    1.132990    0.985550   1.0257   87.17 -0.2416  0.0255  0.2671  1333.6806  0.205831 -388.307215 -388.297754 -388.296810 -388.341321  36.153 -2174.091527 -2188.596397 -2201.637289 -2019.496527
59725    gdb_59726                 CC(C)C1CCC=CC1       2.96121    1.082200    0.839740   0.2397   94.17 -0.2341  0.0341  0.2682  1470.4411  0.229975 -352.385418 -352.375736 -352.374792 -352.419895  37.646 -2359.497846 -2375.641770 -2389.868654 -2192.020714
59726    gdb_59727                 CC(C)C1CCN=CO1       3.15266    1.113110    1.001960   2.2797   82.83 -0.2442  0.0284  0.2726  1308.8118  0.195043 -404.376356 -404.367083 -404.366139 -404.410430  34.940 -2068.873955 -2082.607617 -2095.055513 -1920.636249
59727    gdb_59728                 CC(C)C1COC=NC1       3.14429    1.113320    0.865050   2.3571   82.38 -0.2424  0.0296  0.2720  1376.4014  0.195147 -404.370056 -404.360742 -404.359798 -404.404317  34.947 -2064.920648 -2078.628583 -2091.076479 -1916.800287
59728    gdb_59729                 CC(O)C1CC=CCO1       3.14653    1.158890    1.002720   2.0646   80.04 -0.2451  0.0216  0.2666  1271.4675  0.182736 -424.236832 -424.227839 -424.226895 -424.270356  34.596 -1993.592328 -2006.613140 -2018.468040 -1851.747056
59729    gdb_59730                 CC(O)C1CCC=CC1       3.05622    1.055600    0.926890   1.2841   86.91 -0.2365  0.0301  0.2667  1379.7494  0.206689 -388.312701 -388.303330 -388.302386 -388.346618  36.348 -2177.534041 -2192.095387 -2205.136279 -2022.820442
59730    gdb_59731                 CC(O)C1CCN=CO1       3.27672    1.133940    1.018600   1.6441   75.79 -0.2498  0.0222  0.2720  1249.4526  0.171786 -440.304487 -440.295647 -440.294702 -440.338043  33.468 -1887.442278 -1899.669918 -1910.931195 -1751.994460
59731    gdb_59732                 CC(O)C1COC=NC1       3.22803    1.115590    0.870600   2.7137   75.27 -0.2429  0.0274  0.2704  1323.6410  0.171570 -440.296371 -440.287325 -440.286381 -440.330318  33.754 -1882.349415 -1894.447788 -1905.709692 -1747.146953
59732    gdb_59733                 CC(C)C1CCCC1=O       2.41916    1.313740    0.906550   2.6413   85.72 -0.2324 -0.0138  0.2186  1357.7700  0.205451 -388.339458 -388.329839 -388.328895 -388.374167  36.572 -2194.324299 -2208.730024 -2221.770916 -2040.107688
59733    gdb_59734                 CC(C)C1CCNC1=O       2.46209    1.348570    0.918160   3.5782   82.73 -0.2354  0.0352  0.2706  1319.4110  0.195242 -404.410268 -404.400831 -404.399887 -404.444495  35.691 -2090.154040 -2103.784791 -2116.232687 -1942.012343
59734    gdb_59735                 CC(C)C1CCOC1=N       2.51035    1.330580    0.921880   2.8654   83.34 -0.2558  0.0300  0.2858  1318.1051  0.195003 -404.383353 -404.374067 -404.373123 -404.417406  35.308 -2073.264636 -2086.990140 -2099.438036 -1925.013752
59735    gdb_59736                 CC(C)C1CCOC1=O       2.52865    1.342390    0.926450   4.0679   78.31 -0.2605  0.0140  0.2745  1295.5766  0.182791 -424.286494 -424.277318 -424.276374 -424.320529  34.392 -2024.755680 -2037.661658 -2049.516558 -1883.231065
59736    gdb_59737                 CC(C)C1COCC1=O       2.48047    1.329080    0.915010   1.7492   78.54 -0.2401 -0.0253  0.2148  1306.3581  0.181538 -424.254516 -424.245147 -424.244203 -424.288840  34.935 -2004.689197 -2017.474065 -2029.328965 -1863.345932
59737    gdb_59738                 CC(C)C1OCCC1=O       2.30662    1.478980    0.991500   1.8133   78.70 -0.2394 -0.0250  0.2144  1248.2110  0.181505 -424.258791 -424.249367 -424.248423 -424.293286  35.045 -2007.371798 -2020.122153 -2031.977053 -1866.135837
59738    gdb_59739                 CC(C)C1OCOC1=N       2.38719    1.490380    1.008260   1.7893   76.10 -0.2671  0.0188  0.2859  1215.2730  0.170833 -440.307026 -440.297835 -440.296891 -440.341219  33.845 -1889.035523 -1901.042908 -1912.304812 -1753.987429
59739    gdb_59740                 CC(C)C1OCOC1=O       2.41408    1.490890    1.006230   2.7574   71.28 -0.2697  0.0012  0.2709  1198.3009  0.158536 -460.208737 -460.199615 -460.198671 -460.243087  32.949 -1839.629230 -1850.791360 -1861.460268 -1711.417218
59740    gdb_59741                 CC(C)N1CCCC1=O       2.59714    1.293640    1.091240   3.5171   82.59 -0.2303  0.0361  0.2664  1248.4548  0.195018 -404.409380 -404.399853 -404.398908 -404.443856  35.443 -2089.596812 -2103.171087 -2115.618356 -1941.611365
59741    gdb_59742                 CC(C)N1CCNC1=O       2.65607    1.329430    1.113390   3.6917   79.18 -0.2298  0.0614  0.2911  1207.0271  0.184147 -420.466117 -420.456832 -420.455888 -420.500133  34.673 -1976.595619 -1989.432571 -2001.287471 -1834.698892
59742    gdb_59743                 CC(C)N1CCOC1=O       2.69501    1.333760    1.119970   4.6373   75.03 -0.2441  0.0536  0.2977  1186.2800  0.171573 -440.344051 -440.334873 -440.333929 -440.378183  33.506 -1912.269044 -1924.284586 -1935.546490 -1777.182672
59743    gdb_59744                 CC(O)C1CCCC1=O       2.62974    1.283490    1.070270   2.5683   78.00 -0.2423 -0.0236  0.2187  1231.8284  0.182467 -424.268548 -424.259385 -424.258441 -424.302616  34.907 -2013.494403 -2026.408539 -2038.263439 -1871.990496
59744    gdb_59745                 CC(O)C1CCNC1=O       2.66840    1.332250    1.099510   3.5627   75.18 -0.2458  0.0277  0.2735  1185.4710  0.172466 -440.340358 -440.331444 -440.330499 -440.373941  33.878 -1909.951653 -1922.132858 -1933.394135 -1774.520778
59745    gdb_59746                 CC(O)C1CCOC1=N       2.69325    1.315070    1.093060   2.8247   75.93 -0.2607  0.0191  0.2798  1189.9661  0.172176 -440.314320 -440.305548 -440.304603 -440.347783  33.465 -1893.612574 -1905.882885 -1917.144161 -1758.106398
59746    gdb_59747                 CC(O)C1CCOC1=O       2.71029    1.337890    1.109540   3.5928   70.88 -0.2691  0.0057  0.2749  1162.6198  0.159936 -460.215822 -460.207146 -460.206202 -460.249253  32.634 -1844.075131 -1855.517130 -1866.186038 -1715.286439
59747    gdb_59748                 CC(O)C1COCC1=O       2.69539    1.299270    1.084580   1.3351   70.84 -0.2480 -0.0343  0.2137  1178.9161  0.158506 -460.182417 -460.173486 -460.172541 -460.216262  33.312 -1823.113193 -1834.395177 -1845.063458 -1694.584289
59748    gdb_59749                 CC(O)C1OCCC1=O       2.44811    1.468500    1.195270   0.7061   70.92 -0.2413 -0.0298  0.2115  1119.2066  0.158257 -460.185244 -460.176202 -460.175258 -460.219200  33.620 -1824.887161 -1836.099492 -1846.768400 -1696.427911
59749    gdb_59750                 CC(O)C1OCOC1=N       2.55256    1.381000    1.098220   2.7189   68.69 -0.2681  0.0140  0.2821  1144.1763  0.147314 -476.233926 -476.225003 -476.224059 -476.268010  32.530 -1706.831383 -1717.229207 -1727.305119 -1584.829828
59750    gdb_59751                 CC(O)C1OCOC1=O       2.48093    1.538920    1.233080   1.6923   63.69 -0.2637 -0.0021  0.2616  1059.4467  0.135280 -496.135594 -496.126881 -496.125937 -496.169256  31.544 -1657.398106 -1667.039154 -1676.522070 -1541.869307
59751    gdb_59752                 CN(C)C1CCOC1=O       2.38339    1.529270    1.074400   4.0592   75.33 -0.2274  0.0062  0.2336  1174.1388  0.171392 -440.310870 -440.301827 -440.300883 -440.345249  33.221 -1891.447668 -1903.547924 -1914.809828 -1756.516290
59752    gdb_59753                 CN(C)C1CNCC1=O       2.53201    1.390430    0.947130   2.4262   79.30 -0.2118 -0.0222  0.1897  1270.4107  0.182888 -420.401686 -420.392444 -420.391500 -420.435809  34.691 -1936.164587 -1949.028521 -1960.883421 -1794.335003
59753    gdb_59754                 CN(C)C1COCC1=O       2.56505    1.400540    0.952440   1.8063   75.94 -0.2196 -0.0287  0.1909  1246.6943  0.170098 -440.280429 -440.271335 -440.270391 -440.314361  33.764 -1872.345666 -1884.413920 -1895.675824 -1737.133792
59754    gdb_59755                  CC(C)C1CCCC1C       2.01169    1.341300    1.096350   0.1559   94.35 -0.2882  0.0687  0.3569  1344.9017  0.253006 -353.581871 -353.571434 -353.570490 -353.616927  40.135 -2482.431252 -2499.878512 -2515.291388 -2301.946485
59755    gdb_59756                  CC(C)C1CCCC1O       2.41713    1.227220    0.943500   1.4666   87.94 -0.2554  0.0607  0.3161  1383.0982  0.229090 -389.514058 -389.503739 -389.502795 -389.549582  39.049 -2303.544751 -2319.288324 -2333.515208 -2136.468597
59756    gdb_59757                  CC(C)C1CCOC1C       2.14313    1.364680    1.127110   1.2843   87.85 -0.2407  0.0737  0.3145  1281.8987  0.229124 -389.509003 -389.498878 -389.497934 -389.543743  38.457 -2300.372693 -2316.238003 -2330.464887 -2132.804572
59757    gdb_59758                  CC(C)C1COCC1C       2.09663    1.378730    1.132000   1.6621   87.56 -0.2384  0.0699  0.3083  1279.2006  0.229042 -389.503471 -389.493281 -389.492337 -389.538160  38.496 -2296.901313 -2312.725835 -2326.952719 -2129.301189
59758    gdb_59759                  CC(C)C1COCC1O       2.55736    1.240590    0.966140   1.6754   81.32 -0.2402  0.0643  0.3045  1320.6966  0.205109 -425.433348 -425.423245 -425.422301 -425.468496  37.352 -2116.565267 -2130.666649 -2143.707541 -1962.368108
59759    gdb_59760                  CC(C)C1OCCC1C       2.44068    1.265850    0.979720   1.3481   88.45 -0.2410  0.0756  0.3166  1357.8582  0.228668 -389.512374 -389.502057 -389.501113 -389.547649  38.641 -2302.488026 -2318.232854 -2332.459738 -2135.255622
59760    gdb_59761                  CC(C)C1OCCC1O       2.54001    1.318460    0.997030   2.6593   81.91 -0.2378  0.0622  0.3000  1293.4160  0.205223 -425.438399 -425.428475 -425.427531 -425.472999  37.365 -2119.734815 -2133.948521 -2146.989413 -1965.193781
59761    gdb_59762                  CC(C)C1OCOC1C       2.50668    1.288720    0.982400   1.2385   81.48 -0.2479  0.0782  0.3261  1309.8704  0.204870 -425.439632 -425.429673 -425.428729 -425.474364  37.006 -2120.508533 -2134.700277 -2147.741169 -1966.050330
59762    gdb_59763                  CC(O)C1CCCC1C       2.47444    1.220710    0.952040   1.2989   88.02 -0.2622  0.0710  0.3332  1369.7901  0.229415 -389.513516 -389.503359 -389.502414 -389.548285  38.916 -2303.204641 -2319.049871 -2333.276127 -2135.654718
59763    gdb_59764                  CC(O)C1CCCC1O       2.43363    1.308460    0.932640   2.6275   81.10 -0.2472  0.0584  0.3056  1323.4610  0.206645 -425.444994 -425.435512 -425.434567 -425.479276  36.842 -2123.873236 -2138.364302 -2151.404566 -1969.132655
59764    gdb_59765                  CC(O)C1CCOC1C       2.49655    1.251340    0.942780   2.2806   81.20 -0.2380  0.0654  0.3034  1327.0572  0.205212 -425.437822 -425.427845 -425.426901 -425.472790  37.452 -2119.372742 -2133.553190 -2146.594082 -1965.062631
59765    gdb_59766                  CC(O)C1COCC1C       2.54057    1.248740    0.962840   2.1114   81.16 -0.2393  0.0686  0.3079  1312.9190  0.205461 -425.433382 -425.423451 -425.422507 -425.468110  37.216 -2116.586602 -2130.795916 -2143.836808 -1962.125889
59766    gdb_59767                  CC(O)C1COCC1O       2.50948    1.320650    0.944280   2.7279   73.84 -0.2508  0.0525  0.3034  1269.7010  0.182795 -461.362904 -461.353614 -461.352670 -461.397222  35.195 -1936.027790 -1948.861604 -1960.716504 -1794.424736
59767    gdb_59768                  CC(O)C1OCCC1C       2.16081    1.474340    0.975570   0.8999   81.50 -0.2368  0.0738  0.3107  1289.5395  0.205164 -425.437530 -425.427530 -425.426586 -425.472483  37.514 -2119.189509 -2133.355525 -2146.396417 -1964.869986
59768    gdb_59769                  CC(O)C1OCCC1O       2.44652    1.399240    0.970490   2.2227   74.52 -0.2484  0.0574  0.3057  1251.8539  0.182534 -461.367580 -461.358262 -461.357318 -461.401836  35.336 -1938.962022 -1951.778266 -1963.633166 -1797.320063
59769    gdb_59770                  CC(O)C1OCOC1C       2.53844    1.326270    0.977560   1.6695   74.46 -0.2510  0.0647  0.3156  1259.3658  0.181301 -461.365459 -461.355699 -461.354754 -461.400431  35.791 -1937.631075 -1950.169960 -1962.024233 -1796.438413
59770    gdb_59771                 CC(C)C1CCCC=C1       3.01972    1.066100    0.841070   0.2362   95.24 -0.2339  0.0303  0.2643  1481.5217  0.230184 -352.384693 -352.375044 -352.374100 -352.419222  37.560 -2359.042902 -2375.207534 -2389.434418 -2191.598400
59771    gdb_59772                 CC(C)C1CCOC=N1       3.16674    1.083370    0.998740   1.9805   83.28 -0.2450  0.0246  0.2695  1318.4245  0.195192 -404.373936 -404.364717 -404.363773 -404.407924  34.867 -2067.355383 -2081.122931 -2093.570827 -1919.063712
59772    gdb_59773                 CC(C)C1COCC=C1       3.14004    1.088890    0.858940   1.2625   88.15 -0.2414  0.0226  0.2640  1417.9321  0.206140 -388.300453 -388.291050 -388.290106 -388.334671  36.034 -2169.848311 -2184.389577 -2197.430469 -2015.323592
59773    gdb_59774                 CC(C)C1OCCC=C1       3.09247    1.147640    0.892980   1.0199   88.68 -0.2414  0.0218  0.2632  1386.7413  0.205891 -388.306804 -388.297360 -388.296416 -388.341145  36.138 -2173.833621 -2188.349159 -2201.390051 -2019.386085
59774    gdb_59775                 CC(O)C1CCCC=C1       3.07601    1.062770    0.966490   1.3941   87.95 -0.2306  0.0337  0.2643  1366.4239  0.206597 -388.311554 -388.302151 -388.301207 -388.345624  36.356 -2176.814288 -2191.355554 -2204.396446 -2022.196698
59775    gdb_59776                 CC(O)C1CCOC=N1       3.30690    1.107910    1.016180   2.1611   76.26 -0.2494  0.0155  0.2649  1256.5628  0.172139 -440.304574 -440.295833 -440.294889 -440.338038  33.218 -1887.496871 -1899.786635 -1911.048539 -1751.991323
59776    gdb_59777                 CC(O)C1COCC=C1       3.18715    1.085120    0.995050   1.7052   80.60 -0.2430  0.0087  0.2517  1296.9554  0.182769 -424.228470 -424.219375 -424.218431 -424.262190  34.738 -1988.345098 -2001.301904 -2013.156804 -1846.622818
59777    gdb_59778                 CC(O)C1OCCC=C1       3.16537    1.152210    0.899770   1.4732   81.30 -0.2405  0.0231  0.2636  1332.6950  0.182465 -424.233831 -424.224713 -424.223769 -424.267638  34.879 -1991.709173 -2004.651547 -2016.506447 -1850.041487
59778    gdb_59779                  CC(C)C1CCCCC1       2.85537    1.033270    0.810650   0.0472   95.96 -0.2824  0.0837  0.3661  1549.8073  0.253898 -353.593685 -353.583727 -353.582783 -353.628461  39.085 -2489.844643 -2507.592480 -2523.005356 -2309.184174
59779    gdb_59780                  CC(C)C1CCCCO1       2.90551    1.081690    0.958400   1.1962   89.07 -0.2419  0.0841  0.3260  1404.7779  0.230098 -389.517452 -389.507801 -389.506857 -389.551626  37.459 -2305.674516 -2321.837266 -2336.064150 -2137.751226
59780    gdb_59781                  CC(C)C1CCCOC1       2.95227    1.058740    0.829370   1.3483   88.95 -0.2402  0.0824  0.3226  1483.1200  0.230044 -389.511030 -389.501327 -389.500383 -389.545582  37.493 -2301.644654 -2317.774773 -2332.001657 -2133.958561
59781    gdb_59782                  CC(C)C1CCOCC1       3.01012    1.034010    0.818580   1.3404   88.95 -0.2428  0.0834  0.3263  1492.1054  0.230067 -389.511622 -389.501965 -389.501021 -389.546037  37.428 -2302.016139 -2318.175123 -2332.402007 -2134.244078
59782    gdb_59783                  CC(C)C1CCOCO1       3.06251    1.086170    0.971010   1.6783   81.73 -0.2580  0.0843  0.3423  1348.6863  0.206489 -425.440500 -425.431167 -425.430223 -425.474492  35.651 -2121.053211 -2135.637775 -2148.678667 -1966.130652
59783    gdb_59784                  CC(C)C1COCCO1       3.01933    1.097070    0.977100   0.2138   82.08 -0.2321  0.0844  0.3164  1345.2561  0.206209 -425.431948 -425.422537 -425.421593 -425.466007  35.878 -2115.686754 -2130.222373 -2143.263265 -1960.806238
59784    gdb_59785                  CC(C)C1COCOC1       3.05964    1.083720    0.848210   1.9877   81.39 -0.2546  0.0777  0.3324  1417.7272  0.206535 -425.434145 -425.424773 -425.423829 -425.468396  35.673 -2117.065391 -2131.625483 -2144.666375 -1962.305357
59785    gdb_59786                  CC(C)C1OCCCO1       3.04176    1.174710    0.901990   1.6384   82.50 -0.2563  0.0932  0.3495  1371.6986  0.206172 -425.445591 -425.436252 -425.435308 -425.479526  35.839 -2124.247859 -2138.828658 -2151.869551 -1969.289532
59786    gdb_59787                  CC(O)C1CCCCC1       2.92024    1.037960    0.817050   1.4321   88.66 -0.2578  0.0748  0.3325  1493.0072  0.230438 -389.521822 -389.512191 -389.511247 -389.555978  37.862 -2308.416731 -2324.592030 -2338.818914 -2140.482145
59787    gdb_59788                  CC(O)C1CCCCO1       3.00722    1.100720    0.978950   2.2417   81.91 -0.2499  0.0815  0.3314  1341.5762  0.206865 -425.446944 -425.437724 -425.436780 -425.480635  35.973 -2125.096879 -2139.752352 -2152.793244 -1969.985439
59788    gdb_59789                  CC(O)C1CCCOC1       2.98638    1.048000    0.923180   0.4773   81.54 -0.2412  0.0677  0.3089  1383.1439  0.206681 -425.437557 -425.428143 -425.427199 -425.471614  36.248 -2119.206452 -2133.740188 -2146.781080 -1964.324681
59789    gdb_59790                  CC(O)C1CCOCC1       3.08568    1.037410    0.824430   1.9660   81.75 -0.2439  0.0711  0.3151  1436.4002  0.206596 -425.439207 -425.429857 -425.428913 -425.473155  36.209 -2120.241842 -2134.815738 -2147.856630 -1965.291672
59790    gdb_59791                  CC(O)C1CCOCO1       3.17123    1.109070    0.992720   2.0770   74.65 -0.2594  0.0836  0.3430  1284.6565  0.183286 -461.369641 -461.360750 -461.359806 -461.403106  34.154 -1940.255318 -1953.339508 -1965.194408 -1798.116999
59791    gdb_59792                  CC(O)C1COCCO1       3.13145    1.116280    0.998650   1.5888   74.93 -0.2371  0.0799  0.3170  1282.4468  0.182980 -461.361005 -461.352029 -461.351085 -461.394551  34.390 -1934.836150 -1947.867002 -1959.721902 -1792.748660
59792    gdb_59793                  CC(O)C1COCOC1       3.13965    1.086300    0.853960   1.6230   74.25 -0.2586  0.0660  0.3246  1363.6726  0.183035 -461.361228 -461.352163 -461.351219 -461.395030  34.449 -1934.976085 -1947.951088 -1959.805988 -1793.049237
59793    gdb_59794                  CC(O)C1OCCCO1       3.04636    1.173660    1.015830   3.0028   74.81 -0.2585  0.0852  0.3437  1261.9741  0.183047 -461.371650 -461.362682 -461.361738 -461.405176  34.381 -1941.515984 -1954.551856 -1966.406756 -1799.415943
59794    gdb_59795              CC(C)N=C(C(=O)C)N       2.90152    0.938560    0.798150   1.8413   83.98 -0.2390 -0.0485  0.1905  1524.1828  0.179433 -420.447479 -420.436487 -420.435543 -420.483958  39.490 -1964.900106 -1976.665900 -1988.520800 -1824.548933
59795    gdb_59796              CC(C)N=C(C(=O)N)N       3.05440    0.937760    0.803060   1.7388   79.69 -0.2347 -0.0187  0.2160  1490.0394  0.169599 -436.523714 -436.513148 -436.512204 -436.559296  38.795 -1864.134084 -1875.278016 -1886.539920 -1729.597409
59796    gdb_59797                CC(C)N=C(C)NC=O       3.92961    0.727450    0.710960   1.7819   87.98 -0.2461 -0.0120  0.2341  1700.1665  0.180174 -420.452411 -420.441611 -420.440667 -420.489693  38.043 -1967.994981 -1979.881256 -1991.736156 -1828.147698
59797    gdb_59798                CC(C)N=C(C)OC=O       2.59858    0.861340    0.754940   4.3537   80.97 -0.2568 -0.0165  0.2403  1600.6180  0.166808 -440.325677 -440.314774 -440.313830 -440.363158  37.469 -1900.739194 -1911.672283 -1922.934187 -1767.754349
59798    gdb_59799                CC(C)N=C(N)NC=O       4.20374    0.769960    0.714510   0.7740   82.84 -0.2254 -0.0085  0.2169  1636.9157  0.169993 -436.516262 -436.505987 -436.505043 -436.551814  37.363 -1859.457887 -1870.784424 -1882.046328 -1724.902387
59799    gdb_59800               CC(C)N=C1CC(C)O1       3.25273    0.955330    0.905150   2.3916   85.82 -0.2400  0.0303  0.2703  1456.0375  0.192542 -404.360931 -404.350857 -404.349913 -404.396211  37.116 -2059.194629 -2072.425656 -2084.873552 -1911.713699
59800    gdb_59801               CC(C)N=C1OC2CC12       3.76121    1.034380    1.017590   2.1454   82.43 -0.2448  0.0196  0.2644  1299.1119  0.169834 -403.118606 -403.109641 -403.108697 -403.152512  33.903 -1907.476130 -1919.625960 -1930.887864 -1772.503965
59801    gdb_59802                CC(C)N=C1CN=CN1       4.09658    0.898130    0.836890   3.0331   84.63 -0.2237 -0.0025  0.2212  1458.6135  0.170722 -399.358257 -399.348767 -399.347823 -399.393411  34.546 -1896.984180 -1908.803939 -1920.065843 -1762.434955
59802    gdb_59803                 CC(C)N=C1NCC1O       3.05173    0.929630    0.824180   2.2965   83.58 -0.2306  0.0272  0.2578  1505.2619  0.180941 -420.397858 -420.387556 -420.386612 -420.433915  37.202 -1933.762482 -1945.961257 -1957.816157 -1793.146501
59803    gdb_59804                 CC(C)N=C1OCC1C       3.02832    1.015970    0.936410   2.0705   85.49 -0.2414  0.0286  0.2699  1417.6164  0.192808 -404.355907 -404.345743 -404.344799 -404.391316  36.980 -2056.042024 -2069.216575 -2081.664471 -1908.642042
59804    gdb_59805                 CC(C)N=C1OCC1N       3.06458    1.009550    0.933840   2.8734   82.23 -0.2417  0.0203  0.2620  1395.6184  0.181851 -420.396000 -420.385983 -420.385039 -420.431224  36.649 -1932.596571 -1944.974186 -1956.829086 -1791.457874
59805    gdb_59806                 CC(C)N=C1OCC1O       3.09036    1.019750    0.941470   0.6905   78.16 -0.2497  0.0138  0.2635  1361.5992  0.169092 -440.276408 -440.266388 -440.265444 -440.311916  35.811 -1869.822453 -1881.309633 -1892.571537 -1735.599533
59806    gdb_59807                CC(C)N=C1C=CCO1       3.94515    0.896270    0.872140   2.8114   88.45 -0.2321 -0.0256  0.2065  1457.1160  0.170427 -403.177779 -403.168584 -403.167640 -403.213506  33.769 -1944.607720 -1956.613223 -1967.875127 -1810.778248
59807    gdb_59808                 CC(C)N=C1CCCO1       3.69517    0.866840    0.842870   2.7481   86.90 -0.2389  0.0344  0.2733  1536.1028  0.194178 -404.381671 -404.371971 -404.371027 -404.417964  35.499 -2072.209166 -2085.674881 -2098.122777 -1925.363902
59808    gdb_59809                 CC(C)N=C1COCO1       3.90300    0.858830    0.841960   1.2997   79.30 -0.2518  0.0232  0.2750  1490.4584  0.170199 -440.300227 -440.290746 -440.289802 -440.335918  33.854 -1884.769090 -1896.594497 -1907.856401 -1750.661004
59809    gdb_59810                 CC(C)N=C1NCCO1       3.84100    0.874460    0.856110   3.3625   84.09 -0.2179  0.0623  0.2802  1500.8804  0.183229 -420.433397 -420.423874 -420.422930 -420.469032  34.808 -1956.063525 -1968.751129 -1980.606029 -1815.182734
59810    gdb_59811                CC(C)N=CN(C)C=O       4.18676    0.658710    0.651810   2.6102   88.65 -0.2475 -0.0121  0.2354  1827.0253  0.180287 -420.448873 -420.438167 -420.437223 -420.485269  37.592 -1965.774854 -1977.720115 -1989.575015 -1825.371598
59811    gdb_59812                CC(C)N=CNC(=O)C       3.90648    0.664460    0.651140   1.9014   86.60 -0.2414 -0.0128  0.2286  1856.5164  0.179964 -420.456799 -420.445725 -420.444781 -420.496914  38.343 -1970.748490 -1982.462828 -1994.317728 -1832.678940
59812    gdb_59813                CC(C)N=CNC(=O)N       4.30135    0.667540    0.601680   2.6375   83.65 -0.2394  0.0097  0.2491  1869.8183  0.169868 -436.521462 -436.511030 -436.510086 -436.557493  37.832 -1862.720933 -1873.948952 -1885.210856 -1728.466010
59813    gdb_59814                CC(C)N=COC(=O)C       4.43573    0.618040    0.616940   0.4846   82.79 -0.2598 -0.0176  0.2422  1935.6131  0.166931 -440.333789 -440.322977 -440.322033 -440.371056  37.299 -1905.829547 -1916.819739 -1928.081643 -1772.710415
59814    gdb_59815                CC(C)N=COC(=O)N       4.55280    0.622210    0.620680   1.7575   78.72 -0.2566  0.0075  0.2642  1885.2356  0.156527 -456.400093 -456.389467 -456.388522 -456.436758  37.075 -1798.831732 -1809.049461 -1819.717742 -1671.712214
59815    gdb_59816         CN(C)C=[NH+]CC([O-])=O       4.40478    0.680180    0.622490   7.4702   79.80 -0.2283  0.0088  0.2370  1786.0951  0.157688 -456.382117 -456.371840 -456.370895 -456.418749  35.171 -1787.551630 -1797.988360 -1808.656641 -1660.411404
59816    gdb_59817                 CC(C)N=COC1CC1       4.26288    0.659510    0.633370   2.6656   87.98 -0.2431  0.0265  0.2696  1890.8225  0.191688 -404.331742 -404.321427 -404.320483 -404.368211  37.482 -2040.878269 -2053.958066 -2066.405962 -1894.143447
59817    gdb_59818                  CC(C)N=COCC#C       6.01927    0.533070    0.517430   2.6937   88.72 -0.2525  0.0142  0.2667  2164.6248  0.166389 -403.109166 -403.099138 -403.098194 -403.144659  36.056 -1901.552445 -1913.035233 -1924.297137 -1767.576136
59818    gdb_59819                  CC(C)N=COCC#N       3.66526    0.670980    0.600030   3.1849   81.83 -0.2675 -0.0028  0.2647  1863.6737  0.156353 -419.214751 -419.204337 -419.203393 -419.251916  35.948 -1819.203812 -1829.555200 -1840.224108 -1692.654072
59819    gdb_59820                  CC(C)N=COCC=O       6.08532    0.505370    0.484030   2.5400   82.83 -0.2594 -0.0403  0.2191  2257.0992  0.166125 -440.290031 -440.279064 -440.278120 -440.328654  37.054 -1878.371008 -1889.263937 -1900.525841 -1746.102778
59820    gdb_59821                CC(C)CC#CC(=O)C       4.18565    0.595990    0.542610   3.4138   91.23 -0.2520 -0.0436  0.2084  2091.7525  0.178613 -387.097307 -387.086038 -387.085094 -387.136362  38.876 -2042.714987 -2054.308216 -2066.163116 -1904.596492
59821    gdb_59822                CC(C)CC#CC(=O)N       4.29953    0.602400    0.546570   3.7808   87.05 -0.2488 -0.0148  0.2341  2035.1461  0.168221 -403.167322 -403.156106 -403.155162 -403.206017  38.674 -1938.045859 -1948.783165 -1960.045069 -1806.078834
59822    gdb_59823        CC([NH3+])CC#CC([O-])=O       4.39933    0.620070    0.558470   6.9031   79.36 -0.2559 -0.0308  0.2251  1936.7114  0.145877 -439.086345 -439.076005 -439.075061 -439.123666  36.014 -1750.898830 -1760.408101 -1770.484013 -1631.184545
59823    gdb_59824                CC(O)CC#CC(C)=O       4.23408    0.600810    0.550820   3.9545   83.93 -0.2508 -0.0426  0.2082  2013.0063  0.154965 -423.020802 -423.009767 -423.008822 -423.059703  37.727 -1858.374179 -1868.336511 -1879.004792 -1733.273984
59824    gdb_59825                CC(O)CC#CC(N)=O       4.49736    0.603260    0.547420   4.1378   79.76 -0.2478 -0.0143  0.2335  1979.5684  0.144677 -439.091143 -439.080246 -439.079302 -439.129130  37.469 -1753.909618 -1763.069367 -1773.145279 -1634.613254
59825    gdb_59826                CC(=O)C#CCN(C)C       4.44790    0.606580    0.551620   3.5474   88.43 -0.2244 -0.0463  0.1781  2036.7109  0.167080 -403.122501 -403.111485 -403.110541 -403.160439  37.650 -1909.920278 -1920.783086 -1932.044990 -1777.478228
59826    gdb_59827         C[NH+](C)CC#CC([O-])=O       3.72343    0.842810    0.714910  13.0411   83.92 -0.2119 -0.0249  0.1870  1548.1462  0.139657 -438.981629 -438.972690 -438.971745 -439.014675  34.715 -1685.188597 -1695.577009 -1705.652293 -1562.791712
59827    gdb_59828                 CC(C)CC#CC(C)C       3.42658    0.591910    0.584310   0.1384   99.35 -0.2396  0.0586  0.2981  2139.1346  0.225984 -352.352808 -352.340901 -352.339957 -352.393149  42.595 -2339.034777 -2353.782494 -2368.009378 -2175.237358
59828    gdb_59829                 CC(C)CC#CC(C)O       3.87170    0.562770    0.544230   1.7382   92.40 -0.2478  0.0422  0.2900  2181.5936  0.202392 -388.275405 -388.263738 -388.262794 -388.314299  41.418 -2154.130465 -2167.251051 -2180.291943 -2002.539979
59829    gdb_59830                 CC(O)CC#CC(C)C       3.53278    0.590170    0.573970   1.4890   91.70 -0.2422  0.0584  0.3006  2082.5883  0.202453 -388.277981 -388.266325 -388.265381 -388.317103  41.399 -2155.746929 -2168.874417 -2181.915309 -2004.299514
59830    gdb_59831                 CC(O)CC#CC(C)O       3.62786    0.606380    0.578490   2.4902   84.89 -0.2461  0.0394  0.2855  2024.2533  0.178788 -424.199410 -424.187989 -424.187045 -424.237649  40.251 -1970.109686 -1981.606906 -1993.461806 -1831.223119
59831    gdb_59832                 CC(C)CC#CC1CC1       4.45962    0.577790    0.552480   0.3028   97.80 -0.2263  0.0555  0.2819  2134.0467  0.204022 -351.129496 -351.118767 -351.117823 -351.167479  38.803 -2199.247108 -2212.956924 -2225.997816 -2047.340984
59832    gdb_59833                 CC(C)CC#CC1CN1       5.04225    0.566060    0.533170   1.8756   94.38 -0.2281  0.0376  0.2657  2138.3995  0.192869 -367.168457 -367.157831 -367.156887 -367.207619  37.801 -2075.091314 -2087.976584 -2100.424480 -1930.302398
59833    gdb_59834                 CC(C)CC#CC1CO1       4.44427    0.582430    0.554190   2.0667   89.97 -0.2459  0.0280  0.2739  2064.3805  0.179932 -387.047393 -387.036905 -387.035961 -387.085361  37.051 -2011.393503 -2023.476817 -2035.331717 -1872.592905
59834    gdb_59835                 CC(O)CC#CC1CC1       4.61205    0.572690    0.548220   1.5497   90.12 -0.2297  0.0546  0.2843  2075.6960  0.180548 -387.054673 -387.044215 -387.043271 -387.091883  37.591 -2015.961769 -2028.063907 -2039.918807 -1876.685519
59835    gdb_59836                 CC(O)CC#CC1CN1       4.67071    0.572820    0.548370   2.4942   86.48 -0.2314  0.0367  0.2681  2038.5253  0.169365 -403.093629 -403.083298 -403.082354 -403.131070  36.591 -1891.802838 -1903.095490 -1914.357394 -1759.048917
59836    gdb_59837                 CC(O)CC#CC1CO1       5.62523    0.546030    0.526370   2.8196   83.41 -0.2449  0.0295  0.2744  2106.6313  0.156186 -422.971038 -422.960725 -422.959781 -423.008498  35.969 -1827.146821 -1837.562215 -1848.231123 -1701.142386
59837    gdb_59838                  CC(C)CC#CCC#C       3.46768    0.643120    0.559560   0.5949   92.95 -0.2467  0.0406  0.2874  2005.6189  0.178828 -349.903116 -349.891993 -349.891049 -349.941732  39.469 -2057.534240 -2069.219713 -2081.074613 -1919.396291
59838    gdb_59839                  CC(C)CC#CCC#N       3.52977    0.638560    0.558020   3.8896   88.23 -0.2664  0.0201  0.2865  1979.0036  0.168550 -366.010604 -365.999844 -365.998900 -366.049455  37.381 -1976.379756 -1987.403834 -1998.665738 -1844.766646
59839    gdb_59840                  CC(O)CC#CCC#C       4.91954    0.539180    0.509940   1.6272   86.69 -0.2450  0.0413  0.2864  2157.0890  0.155135 -385.826731 -385.815794 -385.814850 -385.865266  38.362 -1873.268732 -1883.293188 -1893.962097 -1748.194893
59840    gdb_59841                  CC(O)CC#CCC#N       4.93569    0.538620    0.510920   4.5245   81.75 -0.2624  0.0216  0.2840  2117.0716  0.144917 -401.934300 -401.923768 -401.922824 -401.972296  36.238 -1792.165076 -1801.554494 -1811.630406 -1673.130384
59841    gdb_59842                  CC(C)CC#CCC=O       4.69526    0.522430    0.493910   2.8776   89.69 -0.2453 -0.0267  0.2186  2242.7795  0.178584 -387.085210 -387.074040 -387.073096 -387.124629  38.370 -2035.124011 -2046.779363 -2058.634263 -1897.233928
59842    gdb_59843                  CC(O)CC#CCC=O       4.31833    0.558410    0.511940   3.4895   82.46 -0.2439 -0.0245  0.2194  2119.1393  0.154925 -423.009059 -422.998085 -422.997141 -423.048336  37.249 -1851.005340 -1861.005951 -1871.674859 -1726.141090
59843    gdb_59844              CC(C)CC(=O)C(=O)C       3.23760    0.844630    0.739530   0.2842   79.88 -0.2384 -0.0813  0.1571  1625.3967  0.177832 -424.273346 -424.262220 -424.261276 -424.311088  38.720 -2016.505192 -2028.187527 -2040.042427 -1877.306753
59844    gdb_59845              CC(C)CC(=O)C(=N)N       3.24152    0.865840    0.750220   1.9161   81.37 -0.2472 -0.0510  0.1962  1590.4864  0.180375 -420.447315 -420.436616 -420.435672 -420.483768  38.886 -1964.797195 -1976.746849 -1988.601749 -1824.429707
59845    gdb_59846              CC(C)CC(=O)C(=O)N       3.25942    0.859500    0.748380   1.2528   76.31 -0.2395 -0.0618  0.1777  1574.6571  0.168139 -440.349503 -440.338883 -440.337939 -440.386065  37.959 -1915.690223 -1926.800897 -1938.062802 -1782.128698
59846    gdb_59847              CC(C)NC(=N)C(=O)C       3.12714    0.904680    0.778800   0.5719   82.53 -0.2249 -0.0555  0.1694  1560.9188  0.180088 -420.445735 -420.434893 -420.433949 -420.482302  38.863 -1963.805731 -1975.665651 -1987.520551 -1823.509779
59847    gdb_59848              CC(C)NC(=N)C(=O)N       3.12121    0.908860    0.805130   1.8285   78.81 -0.2248 -0.0238  0.2011  1506.6871  0.170245 -436.516872 -436.506444 -436.505500 -436.552739  38.104 -1859.840667 -1871.071196 -1882.333100 -1725.482833
59848    gdb_59849      CC(C)NC(=[NH2+])C([O-])=O       3.06082    0.927930    0.799010   9.1228   74.99 -0.2279 -0.0288  0.1991  1479.7738  0.157851 -456.399811 -456.389728 -456.388783 -456.435829  36.171 -1798.654775 -1809.213241 -1819.881522 -1671.129258
59849    gdb_59850              CC(C)NC(=O)C(=O)C       3.13828    0.863610    0.798490   1.4056   78.41 -0.2374 -0.0586  0.1788  1558.3637  0.167782 -440.351117 -440.340256 -440.339312 -440.388880  37.684 -1916.703023 -1927.662467 -1938.924371 -1783.895135
59850    gdb_59851              CC(C)NC(=O)C(=N)N       3.13630    0.883350    0.811360   1.2760   79.47 -0.2368 -0.0160  0.2208  1523.8688  0.170183 -436.525542 -436.515027 -436.514082 -436.562325  37.905 -1865.281170 -1876.457105 -1887.718382 -1731.498134
59851    gdb_59852              CC(C)NC(=O)C(=O)N       3.14732    0.881790    0.810600   0.4289   74.75 -0.2382 -0.0271  0.2111  1505.4384  0.158303 -456.428565 -456.418291 -456.417346 -456.465065  36.741 -1816.698168 -1827.136781 -1837.805061 -1689.475111
59852    gdb_59853              CC(C)OC(=O)C(=O)C       3.22315    0.935150    0.811810   1.4846   73.81 -0.2484 -0.0669  0.1815  1489.5147  0.154854 -460.221831 -460.211161 -460.210217 -460.258843  36.767 -1847.845833 -1858.036579 -1868.705487 -1721.304250
59853    gdb_59854              CC(C)OC(=O)C(=N)N       3.23530    0.951990    0.828990   1.1241   75.15 -0.2441 -0.0315  0.2126  1456.6190  0.157308 -456.393496 -456.383245 -456.382301 -456.429347  36.896 -1794.692055 -1805.145100 -1815.814008 -1667.061745
59854    gdb_59855              CC(C)OC(=O)C(=O)N       3.24808    0.951400    0.821820   1.9258   70.20 -0.2471 -0.0411  0.2059  1441.7609  0.145114 -476.297093 -476.286881 -476.285937 -476.333019  36.060 -1746.469244 -1756.058209 -1766.134121 -1625.623560
59855    gdb_59856              CC(O)CC(=O)C(C)=O       2.88658    1.052520    0.890120   1.4127   73.16 -0.2438 -0.0877  0.1561  1376.7698  0.155252 -460.200132 -460.189622 -460.188678 -460.236566  36.958 -1834.229515 -1844.520662 -1855.189570 -1707.325232
59856    gdb_59857              CC(O)CC(=O)C(N)=N       2.93246    1.059490    0.877370   2.9166   75.20 -0.2467 -0.0623  0.1845  1364.8201  0.157942 -456.376711 -456.366749 -456.365805 -456.412176  36.679 -1784.159317 -1794.793712 -1805.462620 -1656.286788
59857    gdb_59858              CC(O)CC(=O)C(N)=O       2.89408    1.088230    0.904730   1.9204   69.96 -0.2482 -0.0708  0.1774  1323.1509  0.145884 -476.277658 -476.267833 -476.266889 -476.312743  35.794 -1734.273606 -1744.105417 -1754.181329 -1612.900188
59858    gdb_59859              CC(=O)C(=O)CN(C)C       2.47784    1.127000    0.920320   1.1852   78.59 -0.2184 -0.0749  0.1435  1371.6482  0.166916 -440.298227 -440.287308 -440.286364 -440.335641  37.433 -1883.514072 -1894.437121 -1905.699025 -1750.487184
59859    gdb_59860              CN(C)CC(=O)C(=N)N       2.61252    1.110830    0.890470   1.4959   79.72 -0.2091 -0.0503  0.1588  1378.1042  0.169498 -436.471333 -436.460894 -436.459950 -436.507505  37.482 -1831.264535 -1842.488161 -1853.750065 -1697.098090
59860    gdb_59861              CN(C)CC(=O)C(=O)N       2.53440    1.172710    0.925200   0.9074   75.41 -0.2137 -0.0573  0.1564  1321.4352  0.157153 -456.373933 -456.363472 -456.362527 -456.410352  36.733 -1782.416097 -1792.737365 -1803.405645 -1655.142211
59861    gdb_59862               CC(C)CC(=O)C(C)C       3.05655    0.783050    0.769410   2.3078   89.57 -0.2377 -0.0078  0.2298  1721.5986  0.225277 -389.532345 -389.520582 -389.519638 -389.570178  42.235 -2315.020008 -2329.857458 -2344.084342 -2149.392773
59862    gdb_59863               CC(C)CC(=O)C(C)O       3.06590    0.829700    0.723080   2.8167   82.70 -0.2603 -0.0244  0.2359  1675.3138  0.202158 -425.460986 -425.449842 -425.448898 -425.497882  40.410 -2133.908360 -2147.356506 -2160.397398 -1980.808087
59863    gdb_59864               CC(C)CC(=O)N(C)C       3.06646    0.862070    0.742860   3.2793   88.47 -0.2347  0.0342  0.2690  1669.8501  0.214782 -405.590426 -405.578766 -405.577822 -405.628155  40.973 -2202.862187 -2216.875090 -2230.508978 -2043.547064
59864    gdb_59865               CC(C)C(=O)NC(C)C       2.99414    0.824940    0.761130   3.2641   87.82 -0.2375  0.0394  0.2769  1691.1058  0.214894 -405.604624 -405.592966 -405.592022 -405.643435  41.545 -2211.771560 -2225.785718 -2239.419606 -2053.135402
59865    gdb_59866               CC(C)NC(=O)C(C)O       3.03096    0.841210    0.767020   4.2345   80.40 -0.2525  0.0235  0.2760  1617.8228  0.191635 -441.533310 -441.522225 -441.521281 -441.570784  39.793 -2030.688150 -2043.284138 -2055.732034 -1884.327951
59866    gdb_59867               CC(C)NC(=O)N(C)C       3.00795    0.920130    0.787930   3.4871   85.19 -0.2255  0.0657  0.2912  1584.9212  0.203682 -421.651807 -421.640234 -421.639290 -421.688993  40.631 -2092.775145 -2105.953462 -2118.994354 -1939.496660
59867    gdb_59868               CC(C)C(=O)OC(C)C       3.01055    0.871780    0.842440   1.7791   83.08 -0.2610  0.0202  0.2812  1578.8920  0.202253 -425.486526 -425.475127 -425.474183 -425.524690  40.328 -2149.934940 -2163.223071 -2176.263963 -1997.630348
59868    gdb_59869               CC(C)OC(=O)C(C)N       3.05874    0.866610    0.851660   2.1684   79.63 -0.2339  0.0163  0.2501  1546.5299  0.191752 -441.529174 -441.518084 -441.517139 -441.565871  39.697 -2028.092773 -2040.685623 -2053.132892 -1881.244999
59869    gdb_59870               CC(C)OC(=O)C(C)O       3.05752    0.890230    0.833200   3.1131   76.06 -0.2638  0.0067  0.2705  1519.1164  0.178959 -461.413518 -461.402613 -461.401669 -461.450240  38.782 -1967.788530 -1979.608917 -1991.463817 -1827.694009
59870    gdb_59871               CC(C)OC(=O)N(C)C       3.03513    0.962720    0.822470   2.2029   81.58 -0.2344  0.0654  0.2998  1522.8593  0.191243 -441.539018 -441.527610 -441.526666 -441.576480  39.306 -2034.269971 -2046.663274 -2059.111170 -1887.902242
59871    gdb_59872               CC(O)C(=O)CN(C)C       2.52872    0.995190    0.893900   3.4429   79.69 -0.2305 -0.0276  0.2029  1449.6117  0.190911 -441.487371 -441.476476 -441.475531 -441.523762  39.215 -2001.861014 -2014.576229 -2027.023497 -1854.821223
59872    gdb_59873               CC(O)CC(=O)C(C)C       3.24265    0.826270    0.728870   3.4449   82.91 -0.2484 -0.0229  0.2256  1673.9763  0.202508 -425.462338 -425.451196 -425.450251 -425.499407  40.241 -2134.756753 -2148.206153 -2161.246418 -1981.765038
59873    gdb_59874               CC(O)CC(=O)C(C)O       3.16776    0.806580    0.720340   2.7580   75.70 -0.2604 -0.0296  0.2307  1632.8311  0.178592 -461.385177 -461.374269 -461.373324 -461.422054  39.263 -1950.004298 -1961.822802 -1973.677075 -1810.007040
59874    gdb_59875               CC(O)CC(=O)N(C)C       3.27694    0.888070    0.733420   4.6368   81.68 -0.2454  0.0213  0.2667  1609.3432  0.192042 -441.522253 -441.511237 -441.510293 -441.559051  38.932 -2023.749783 -2036.389069 -2048.836965 -1876.965388
59875    gdb_59876               CC(C)CC(=O)C1CC1       3.96996    0.769070    0.723200   2.4167   87.73 -0.2414 -0.0084  0.2330  1702.5771  0.203652 -388.313664 -388.303213 -388.302269 -388.350099  38.186 -2178.138332 -2192.021969 -2205.062861 -2025.004801
59876    gdb_59877               CC(C)CC(=O)C1CN1       4.04564    0.775710    0.717230   2.3123   84.23 -0.2554 -0.0230  0.2324  1674.2071  0.192673 -404.353321 -404.343061 -404.342117 -404.389489  37.069 -2054.419285 -2067.533596 -2079.981492 -1907.495583
59877    gdb_59878               CC(C)CC(=O)C1CO1       4.06042    0.763310    0.721260   3.1435   80.14 -0.2492 -0.0290  0.2203  1659.3104  0.179415 -424.226108 -424.215874 -424.214930 -424.262375  36.534 -1986.862921 -1999.104995 -2010.959895 -1846.738907
59878    gdb_59879               CC(C)CC(=O)N1CC1       3.55054    0.844560    0.760890   2.8945   84.55 -0.2451  0.0086  0.2537  1605.5343  0.192239 -404.359390 -404.349069 -404.348124 -404.395804  37.139 -2058.227637 -2071.303670 -2083.750939 -1911.458302
59879    gdb_59880               CC(C)NC(=O)C1CC1       3.86906    0.783310    0.757760   3.2728   85.74 -0.2412  0.0361  0.2772  1652.3265  0.193066 -404.384586 -404.374176 -404.373232 -404.423116  37.645 -2074.038354 -2087.058538 -2099.506435 -1928.596828
59880    gdb_59881               CC(C)NC(=O)C1CN1       3.93065    0.783860    0.763570   3.5963   82.16 -0.2493  0.0214  0.2707  1618.2482  0.182187 -420.425273 -420.415109 -420.414165 -420.462475  36.464 -1950.965642 -1963.251013 -1975.105913 -1811.068158
59881    gdb_59882               CC(C)NC(=O)C1CO1       2.76904    0.951380    0.867710   2.4559   77.03 -0.2455  0.0181  0.2636  1458.1328  0.169254 -440.303306 -440.293310 -440.292366 -440.339659  35.711 -1886.701190 -1898.203430 -1909.465334 -1753.008515
59882    gdb_59883               CC(C)NC(=O)N1CC1       3.60605    0.888400    0.790280   2.8930   81.39 -0.2413  0.0415  0.2828  1539.8991  0.181327 -420.426017 -420.415739 -420.414795 -420.462934  36.651 -1951.432508 -1963.646343 -1975.501243 -1811.356184
59883    gdb_59884               CC(C)OC(=O)C1CC1       3.92835    0.843090    0.789960   1.6208   81.30 -0.2650  0.0187  0.2837  1566.3279  0.180800 -424.266233 -424.256257 -424.255312 -424.301747  36.231 -2012.041720 -2024.445690 -2036.299963 -1871.445191
59884    gdb_59885               CC(C)OC(=O)C1CN1       3.98898    0.844970    0.799320   2.3355   77.71 -0.2563  0.0040  0.2604  1529.3631  0.169735 -440.305479 -440.295672 -440.294728 -440.340890  35.156 -1888.064767 -1899.685606 -1910.947510 -1753.780978
59885    gdb_59886               CC(C)OC(=O)C1CO1       2.81559    1.030970    0.899180   1.9929   73.00 -0.2665 -0.0040  0.2624  1383.8329  0.156485 -460.179114 -460.169302 -460.168358 -460.214809  34.625 -1821.040531 -1831.769680 -1842.438588 -1693.672519
59886    gdb_59887               CC(C)OC(=O)N1CC1       3.39328    0.949240    0.873530   2.2601   77.46 -0.2545  0.0354  0.2899  1438.6495  0.169118 -440.305579 -440.295713 -440.294769 -440.341020  35.232 -1888.127518 -1899.711334 -1910.973238 -1753.862555
59887    gdb_59888               CC(O)CC(=O)C1CC1       4.34033    0.786000    0.722000   3.6031   81.06 -0.2496 -0.0230  0.2266  1637.0377  0.180854 -424.243788 -424.233940 -424.232995 -424.279390  36.220 -1997.957281 -2010.441572 -2022.295845 -1857.415972
59888    gdb_59889               CC(O)CC(=O)C1CN1       4.36018    0.794650    0.722830   2.8319   77.56 -0.2582 -0.0367  0.2216  1601.0921  0.169764 -440.283007 -440.273348 -440.272403 -440.318324  35.169 -1873.963385 -1885.677095 -1896.938372 -1739.620610
59889    gdb_59890               CC(O)CC(=O)C1CO1       3.03681    0.900330    0.776200   1.7622   72.44 -0.2512 -0.0315  0.2197  1498.0601  0.155910 -460.153076 -460.143117 -460.142172 -460.189059  35.455 -1804.701451 -1815.338356 -1826.006637 -1677.514162
59890    gdb_59891               CC(O)CC(=O)N1CC1       2.97712    1.038890    0.869580   2.3701   77.64 -0.2560 -0.0083  0.2477  1395.8719  0.169510 -440.286811 -440.277109 -440.276165 -440.322069  35.248 -1876.350429 -1888.037157 -1899.299061 -1741.970632
59891    gdb_59892               CN(C)CC(=O)C1CN1       3.06275    0.915380    0.873550   2.7120   81.48 -0.2259 -0.0279  0.1980  1468.8061  0.181472 -420.379919 -420.369914 -420.368970 -420.415694  35.805 -1922.505598 -1934.890744 -1946.745644 -1781.712659
59892    gdb_59893               CN(C)CC(=O)C1CO1       2.97131    0.940850    0.882270   3.7548   77.21 -0.2276 -0.0334  0.1943  1432.4941  0.168127 -440.253060 -440.242995 -440.242050 -440.289311  35.343 -1855.171373 -1866.630315 -1877.891591 -1721.414692
59893    gdb_59894                CC(C)CC(=O)CC#C       2.44791    0.903670    0.761610   2.0448   84.72 -0.2445 -0.0181  0.2264  1594.4963  0.178111 -387.086124 -387.075235 -387.074291 -387.123321  39.066 -2035.697554 -2047.529237 -2059.384137 -1896.413147
59894    gdb_59895                CC(C)CC(=O)CC#N       4.59900    0.688610    0.650730   5.5838   80.62 -0.2702 -0.0345  0.2357  1757.7014  0.167621 -403.191750 -403.181126 -403.180182 -403.228891  37.094 -1953.374649 -1964.483440 -1975.745344 -1820.432474
59895    gdb_59896                CC(C)NC(=O)CC#C       2.24700    1.000100    0.819240   3.1149   82.62 -0.2429  0.0330  0.2758  1503.9373  0.167822 -403.161134 -403.150391 -403.149446 -403.198708  38.273 -1934.162833 -1945.196951 -1956.458228 -1801.492370
59896    gdb_59897                CC(C)NC(=O)CC#N       2.27781    1.000620    0.823780   1.4109   77.89 -0.2648  0.0143  0.2791  1473.5603  0.157483 -419.267949 -419.257549 -419.256605 -419.305591  36.264 -1852.586036 -1862.946209 -1873.615117 -1726.335617
59897    gdb_59898                CC(C)OC(=O)CC#C       2.50336    1.043230    0.810480   1.7057   77.85 -0.2571  0.0113  0.2684  1460.3534  0.155191 -423.037352 -423.026842 -423.025898 -423.074489  37.080 -1868.759453 -1879.051228 -1889.720136 -1742.552332
59898    gdb_59899                CC(C)OC(=O)CC#N       4.61337    0.749650    0.700250   5.6639   73.83 -0.2914 -0.0051  0.2863  1624.2279  0.144666 -439.144217 -439.134016 -439.133072 -439.180930  35.163 -1787.214030 -1796.810526 -1806.886438 -1667.118221
59899    gdb_59900                CC(O)CC(=O)CC#C       3.79057    0.790170    0.711310   3.9295   79.02 -0.2432 -0.0150  0.2282  1614.5621  0.154756 -423.009661 -422.999063 -422.998119 -423.046253  37.787 -1851.383101 -1861.619655 -1872.288563 -1724.833988
59900    gdb_59901                CC(O)CC(=O)CC#N       5.03162    0.711290    0.642400   5.1437   73.86 -0.2702 -0.0484  0.2217  1693.7269  0.144699 -439.120401 -439.110369 -439.109425 -439.156612  35.230 -1772.269276 -1781.971820 -1792.047732 -1651.858457
59901    gdb_59902                CN(C)CC(=O)CC#N       3.27680    0.821790    0.772160   6.3147   77.95 -0.2413 -0.0386  0.2027  1545.5912  0.156444 -419.219480 -419.209136 -419.208192 -419.256352  35.812 -1822.171302 -1832.566616 -1843.235524 -1695.437702
59902    gdb_59903                CC(C)CC(=N)NC=O       3.63918    0.803680    0.734890   4.5158   81.80 -0.2495 -0.0228  0.2267  1613.2582  0.181429 -420.451587 -420.441132 -420.440188 -420.488570  37.160 -1967.477913 -1979.580679 -1991.435580 -1827.443005
59903    gdb_59904                CC(C)CC(=O)CC=O       3.28978    0.705800    0.696460   2.5427   81.07 -0.2493 -0.0396  0.2097  1745.9356  0.178161 -424.264849 -424.253999 -424.253055 -424.302702  37.806 -2011.173248 -2023.028775 -2034.883675 -1872.044462
59904    gdb_59905                CC(C)CC(=O)NC=N       4.32281    0.679520    0.647340   1.5425   84.48 -0.2572 -0.0161  0.2412  1812.4218  0.181333 -420.460451 -420.449934 -420.448989 -420.497044  37.440 -1973.040153 -1985.104014 -1996.958286 -1832.760516
59905    gdb_59906                CC(C)CC(=O)NC=O       4.34600    0.725430    0.676590   5.3524   78.43 -0.2495 -0.0292  0.2203  1708.6302  0.168321 -440.347077 -440.336573 -440.335629 -440.383928  36.660 -1914.167886 -1925.351352 -1936.613256 -1780.787711
59906    gdb_59907                CC(C)CC(=O)OC=N       4.41445    0.700510    0.655460   1.1724   79.33 -0.2750 -0.0222  0.2527  1766.9489  0.168170 -440.331910 -440.321452 -440.320508 -440.368675  36.499 -1904.650457 -1915.862788 -1927.124692 -1771.216316
59907    gdb_59908                CC(C)NC(=O)CC=O       3.44028    0.714180    0.691120   3.8354   78.64 -0.2463 -0.0256  0.2207  1726.5945  0.167706 -440.337505 -440.326703 -440.325759 -440.376237  37.216 -1908.161370 -1919.157838 -1930.419742 -1775.961539
59908    gdb_59909                CC(C)NC(=O)NC=N       2.41300    1.081320    0.841060   3.0682   79.39 -0.2412  0.0001  0.2413  1437.8718  0.170730 -436.527747 -436.517571 -436.516627 -436.563789  36.577 -1866.664827 -1878.053488 -1889.315392 -1732.416807
59909    gdb_59910                CC(C)NC(=O)NC=O       4.27183    0.761080    0.704860   6.2301   76.02 -0.2493 -0.0065  0.2427  1638.9818  0.157313 -456.410195 -456.399747 -456.398803 -456.446720  36.420 -1805.170828 -1815.500254 -1826.169162 -1677.963459
59910    gdb_59911                CC(C)NC(=O)OC=N       4.31050    0.719000    0.684500   2.4584   77.17 -0.2639  0.0064  0.2703  1710.0015  0.157489 -456.399001 -456.388635 -456.387691 -456.435906  35.974 -1798.146492 -1808.527374 -1819.196282 -1671.177576
59911    gdb_59912                CC(C)OC(=N)NC=O       4.29390    0.793710    0.729850   3.8111   75.50 -0.2572 -0.0126  0.2446  1587.7243  0.157796 -456.394931 -456.384924 -456.383980 -456.430456  35.571 -1795.592531 -1806.198688 -1816.867596 -1667.757652
59912    gdb_59913                CC(C)OC(=O)CC=O       3.86527    0.739600    0.678000   3.2332   74.38 -0.2563 -0.0298  0.2265  1689.9164  0.155147 -460.217748 -460.207296 -460.206352 -460.254855  35.930 -1845.283713 -1855.611256 -1866.280164 -1718.801744
59913    gdb_59914                CC(C)OC(=O)NC=N       4.36002    0.792110    0.730860   4.0010   76.81 -0.2523  0.0013  0.2535  1603.9593  0.157589 -456.395300 -456.385034 -456.384090 -456.431489  35.848 -1795.824081 -1806.267714 -1816.936622 -1668.405869
59914    gdb_59915                CC(C)OC(=O)NC=O       4.38937    0.789540    0.729470   4.9841   72.02 -0.2616 -0.0162  0.2454  1578.2020  0.145200 -476.295793 -476.285734 -476.284790 -476.331812  34.764 -1745.653482 -1755.338456 -1765.414368 -1624.866157
59915    gdb_59916                CC(O)CC(=N)NC=O       3.52798    0.874960    0.726860   5.4677   75.19 -0.2438 -0.0150  0.2288  1539.7628  0.158694 -456.383520 -456.373764 -456.372820 -456.418547  35.309 -1788.432025 -1799.195687 -1809.864595 -1660.284648
59916    gdb_59917                CC(O)CC(=O)CC=O       3.66503    0.747080    0.674760   5.0064   73.59 -0.2418 -0.0282  0.2136  1672.8088  0.154767 -460.189074 -460.178469 -460.177525 -460.226532  36.559 -1827.290520 -1837.522055 -1848.190963 -1701.028807
59917    gdb_59918                CC(O)CC(=O)NC=N       2.75906    0.932860    0.719470   3.1985   77.26 -0.2485 -0.0115  0.2370  1561.0900  0.158549 -456.388161 -456.378262 -456.377318 -456.423456  35.631 -1791.344295 -1802.018223 -1812.687131 -1663.365089
59918    gdb_59919                CC(O)CC(=O)NC=O       3.51277    0.869080    0.720350   6.6990   71.56 -0.2407 -0.0244  0.2162  1535.4356  0.145586 -476.276319 -476.266434 -476.265490 -476.311894  34.813 -1733.433372 -1743.227532 -1753.303444 -1612.367433
59919    gdb_59920                CC(O)CC(=O)OC=N       3.32568    0.858230    0.766580   1.6943   72.08 -0.2731 -0.0240  0.2490  1526.0244  0.144873 -476.256187 -476.246014 -476.245070 -476.292881  35.162 -1720.800360 -1730.413798 -1740.489710 -1600.436604
59920    gdb_59921                CN(C)CC(=N)NC=O       3.33167    0.869570    0.802780   5.0156   79.48 -0.2397 -0.0190  0.2207  1507.8024  0.170609 -436.486351 -436.476403 -436.475459 -436.521629  35.558 -1840.688465 -1852.220198 -1863.482102 -1705.961028
59921    gdb_59922                CN(C)CC(=O)CC=O       3.14178    0.779110    0.729550   4.5511   77.82 -0.2338 -0.0315  0.2023  1633.5251  0.166563 -440.291040 -440.280293 -440.279349 -440.328713  36.740 -1879.004164 -1890.035145 -1901.297049 -1746.139801
59922    gdb_59923                CN(C)CC(=O)OC=N       3.37808    0.829630    0.731270   1.3338   76.75 -0.2248 -0.0281  0.1967  1596.6795  0.156992 -456.354731 -456.344451 -456.343507 -456.391797  35.189 -1770.366669 -1780.801516 -1791.470424 -1643.498782
59923    gdb_59924                CC(C)CC(C#C)C#C       2.20989    0.986920    0.811800   0.7201   90.54 -0.2593  0.0350  0.2943  1532.8100  0.178377 -349.891868 -349.880973 -349.880029 -349.928077  40.080 -2050.476019 -2062.304563 -2074.159463 -1910.827656
59924    gdb_59925                CC(C)CC(C#C)C#N       2.25890    0.985510    0.816500   3.6916   85.49 -0.2825  0.0147  0.2972  1505.5893  0.168108 -365.999110 -365.988564 -365.987620 -366.035160  37.979 -1969.167168 -1980.325533 -1991.587437 -1835.796405
59925    gdb_59926                CC(C)CC(C#N)C#N       2.25612    0.989590    0.818610   4.6267   80.44 -0.3324 -0.0084  0.3239  1477.2154  0.157714 -382.102821 -382.092619 -382.091675 -382.138685  35.996 -1885.642582 -1896.127630 -1906.796538 -1758.532477
59926    gdb_59927                CC(C)NC(C#C)C#N       2.23441    1.104620    0.780290   4.5412   82.63 -0.2472  0.0034  0.2506  1467.2715  0.156408 -382.033586 -382.023138 -382.022194 -382.069575  37.608 -1842.196997 -1852.527677 -1863.196585 -1715.165330
59927    gdb_59928                CC(C)NC(C#N)C#N       2.26867    1.112110    0.782370   4.6263   77.73 -0.2684 -0.0186  0.2499  1439.7462  0.145860 -398.137151 -398.126986 -398.126042 -398.173277  35.730 -1758.580795 -1768.199880 -1778.275792 -1638.012471
59928    gdb_59929                CC(C)OC(C#C)C#C       2.18025    1.079470    0.866400   1.2342   84.32 -0.2626  0.0103  0.2730  1436.1635  0.153863 -385.807257 -385.796562 -385.795617 -385.843506  38.666 -1861.048622 -1871.224935 -1881.893216 -1734.540298
59929    gdb_59930                CC(C)OC(C#C)C#N       2.23657    1.170120    0.809190   3.7015   79.46 -0.2834 -0.0100  0.2733  1415.2077  0.143412 -401.911678 -401.901332 -401.900387 -401.947919  36.640 -1777.969568 -1787.475702 -1797.550986 -1657.833597
59930    gdb_59931                CC(C)OC(C#N)C#N       2.21055    1.081840    0.873360   4.8450   74.23 -0.3082 -0.0342  0.2739  1384.1886  0.132948 -418.014025 -418.003971 -418.003027 -418.050050  34.768 -1693.589060 -1702.389246 -1711.872162 -1579.694922
59931    gdb_59932        CC([NH3+])C[C-](C#N)C#N       2.26810    1.004660    0.826980   5.9607   77.55 -0.2676 -0.0021  0.2656  1444.0302  0.147016 -398.151155 -398.141159 -398.140215 -398.186625  35.448 -1767.368431 -1777.093565 -1787.169477 -1646.388461
59932    gdb_59933                CC(O)CC(C#C)C#C       2.24782    0.991230    0.811330   1.6069   83.24 -0.2616  0.0331  0.2947  1479.0038  0.154730 -385.816063 -385.805377 -385.804433 -385.852171  38.939 -1866.574466 -1876.756427 -1887.425335 -1739.977663
59933    gdb_59934                CC(O)CC(C#C)C#N       2.30280    0.999830    0.820910   4.8236   78.57 -0.2762  0.0154  0.2915  1453.8777  0.144573 -401.926513 -401.916290 -401.915346 -401.962071  36.731 -1787.278664 -1796.861981 -1806.937893 -1666.714105
59934    gdb_59935                CN(C)CC(C#C)C#N       2.34889    1.079810    0.803450   4.0062   83.02 -0.2237  0.0146  0.2383  1451.2284  0.156473 -382.026621 -382.016100 -382.015156 -382.063160  36.974 -1837.826396 -1848.111269 -1858.780177 -1711.139859
59935    gdb_59936               CC(C)CC(C)(C)C#C       2.15591    1.113030    0.911110   0.5692   94.68 -0.2546  0.0596  0.3141  1475.5313  0.224927 -352.337483 -352.325843 -352.324899 -352.374006  43.747 -2329.418202 -2344.333463 -2358.560347 -2163.224953
59936    gdb_59937               CC(C)CC(C)(C)C#N       2.17985    1.121250    0.920390   3.8710   89.31 -0.3026  0.0431  0.3457  1444.8800  0.214864 -368.447403 -368.436157 -368.435213 -368.483432  41.604 -2249.789820 -2264.063140 -2277.697028 -2089.663956
59937    gdb_59938               CC(C)CC(C)(N)C#N       2.58641    0.951610    0.865210   2.9252   86.75 -0.2643  0.0354  0.2998  1493.7472  0.204046 -384.492053 -384.480950 -384.480006 -384.528067  41.118 -2129.203925 -2142.677799 -2155.718691 -1975.446023
59938    gdb_59939               CC(C)CC(C)(O)C#C       2.60442    0.958570    0.872510   1.0602   88.20 -0.2610  0.0390  0.3000  1494.1529  0.201304 -388.264868 -388.253505 -388.252561 -388.301104  42.512 -2147.518403 -2160.829752 -2173.870644 -1994.259998
59939    gdb_59940               CC(C)CC(C)(O)C#N       2.62054    0.961970    0.873240   3.4956   82.88 -0.2926  0.0208  0.3134  1466.2194  0.191038 -404.372393 -404.361397 -404.360453 -404.408275  40.451 -2066.387137 -2079.039601 -2091.487497 -1919.283967
59940    gdb_59941               CC(C)NC(C)(C)C#N       2.12618    1.144600    0.975410   4.2672   86.43 -0.2316  0.0365  0.2681  1400.5602  0.202913 -384.486423 -384.475206 -384.474261 -384.522523  41.466 -2125.671050 -2139.073387 -2152.113652 -1971.967113
59941    gdb_59942               CC(C)OC(C)(C)C#C       2.49884    1.003880    0.970060   1.4267   88.62 -0.2456  0.0472  0.2928  1432.3700  0.200133 -388.258666 -388.247144 -388.246200 -388.295241  42.665 -2143.626592 -2156.838167 -2169.879059 -1990.580912
59942    gdb_59943               CC(C)OC(C)(C)C#N       2.50736    1.008360    0.972090   4.7730   83.27 -0.2666  0.0285  0.2951  1405.2774  0.189829 -404.366524 -404.355327 -404.354382 -404.403024  40.637 -2062.704287 -2075.230621 -2087.677890 -1915.988917
59943    gdb_59944               CC(O)CC(C)(C)C#C       2.12757    1.073570    0.943460   1.3779   87.71 -0.2546  0.0594  0.3140  1432.4956  0.201578 -388.262258 -388.250943 -388.249999 -388.298265  42.431 -2145.880605 -2159.222073 -2172.262966 -1992.478499
59944    gdb_59945               CC(O)CC(C)(C)C#N       2.15666    1.071230    0.952890   3.9319   82.43 -0.2705  0.0415  0.3120  1405.6841  0.191246 -404.371570 -404.360537 -404.359592 -404.407578  40.411 -2065.870697 -2078.499943 -2090.947212 -1918.846593
59945    gdb_59946               CC(O)CC(C)(N)C#N       2.73299    0.986720    0.883330   5.8217   79.39 -0.2464  0.0397  0.2861  1414.6875  0.180662 -420.418703 -420.407957 -420.407013 -420.454136  39.796 -1946.842907 -1958.763068 -1970.617968 -1805.835360
59946    gdb_59947               CC(O)CC(C)(O)C#C       2.68703    0.945470    0.934000   3.0268   81.27 -0.2527  0.0500  0.3027  1423.7716  0.178094 -424.193703 -424.182810 -424.181866 -424.229344  40.924 -1966.528492 -1978.357037 -1990.211937 -1826.011657
59947    gdb_59948               CC(O)CC(C)(O)C#N       2.70803    0.951150    0.933790   6.2580   76.03 -0.2824  0.0330  0.3155  1395.6358  0.167892 -440.302489 -440.291991 -440.291047 -440.337976  38.746 -1886.188515 -1897.375745 -1908.637649 -1751.952417
59948    gdb_59949               CN(C)CC(C)(N)C#N       2.24965    1.208960    0.957280   4.8860   83.47 -0.2277  0.0379  0.2656  1354.7761  0.192419 -400.522516 -400.511530 -400.510586 -400.558373  40.037 -1999.715561 -2012.373672 -2024.821568 -1852.236513
59949    gdb_59950               CN(C)CC(C)(O)C#N       2.73211    0.994080    0.916920   3.5340   80.44 -0.2261  0.0196  0.2458  1400.3788  0.179570 -420.402951 -420.392136 -420.391191 -420.438573  39.279 -1936.958386 -1948.835249 -1960.689521 -1796.069437
59950    gdb_59951               CC(C)CC(C)(C)C=O       2.23363    1.087240    0.900950   2.5324   89.21 -0.2454 -0.0169  0.2285  1472.9212  0.225015 -389.518305 -389.506767 -389.505823 -389.554751  42.461 -2306.209782 -2321.188421 -2335.415306 -2139.712191
59951    gdb_59952               CC(C)CC(C)(O)C=O       2.38895    1.030670    0.870930   2.9628   82.29 -0.2496 -0.0237  0.2259  1463.8825  0.201076 -425.444062 -425.432614 -425.431670 -425.480532  41.539 -2123.288398 -2136.545781 -2149.586673 -1969.920806
59952    gdb_59953               CC(C)OC(C)(C)C=O       2.79197    0.959280    0.892150   2.8197   82.63 -0.2492 -0.0234  0.2258  1463.8537  0.199975 -425.442430 -425.430768 -425.429824 -425.480359  41.558 -2122.264303 -2135.387399 -2148.428291 -1969.812247
59953    gdb_59954               CC(O)CC(C)(C)C=O       2.21277    1.176610    1.025940   2.9619   82.29 -0.2545 -0.0292  0.2253  1346.5844  0.202311 -425.449283 -425.438376 -425.437431 -425.484696  40.645 -2126.564623 -2140.161488 -2153.201752 -1972.533753
59954    gdb_59955               CC(O)CC(C)(O)C=O       2.52279    1.032820    0.894260   2.7762   75.25 -0.2454 -0.0214  0.2240  1399.8542  0.178365 -461.378075 -461.367286 -461.366342 -461.414074  39.446 -1945.547729 -1957.440907 -1969.295807 -1804.999518
59955    gdb_59956               CC(C)CC(C)C(C)=O       2.74594    0.809430    0.757180   2.5133   89.58 -0.2375 -0.0077  0.2298  1704.4300  0.225269 -389.528741 -389.516930 -389.515986 -389.566683  42.279 -2312.758466 -2327.565795 -2341.792679 -2147.199629
59956    gdb_59957               CC(C)CC(C)C(N)=O       2.63024    0.809930    0.802980   3.3613   86.13 -0.2394  0.0381  0.2775  1642.5599  0.214752 -405.601500 -405.589592 -405.588648 -405.640143  42.049 -2209.811222 -2223.668503 -2237.302391 -2051.069642
59957    gdb_59958       CC(C)CC([NH3+])C([O-])=O       2.89310    0.824670    0.756040   5.1791   78.43 -0.2484  0.0187  0.2671  1615.3706  0.193222 -441.530683 -441.520132 -441.519188 -441.567006  38.509 -2029.039684 -2041.970762 -2054.418658 -1881.957222
59958    gdb_59959               CC(C)CC(O)C(C)=O       2.78171    0.837350    0.770550   2.7065   83.22 -0.2631 -0.0245  0.2386  1630.7794  0.202016 -425.460345 -425.449076 -425.448132 -425.497602  40.461 -2133.506127 -2146.875834 -2159.916726 -1980.632385
59959    gdb_59960               CC(C)CC(O)C(N)=O       2.87206    0.829500    0.780740   3.8351   79.34 -0.2581  0.0203  0.2785  1599.2642  0.191666 -441.532334 -441.521166 -441.520222 -441.569540  40.198 -2030.075701 -2042.619606 -2055.067502 -1883.547330
59960    gdb_59961               CC(C)CN(C)C(=O)C       2.68674    0.979730    0.849300   3.4287   87.13 -0.2318  0.0349  0.2667  1524.4067  0.214783 -405.591668 -405.580057 -405.579112 -405.629335  41.014 -2203.641553 -2217.685204 -2231.318465 -2044.287525
59961    gdb_59962               CC(C)CN(C)C(=O)N       2.74251    0.989130    0.853030   3.6086   83.28 -0.2281  0.0627  0.2908  1486.3365  0.204586 -421.654422 -421.643241 -421.642297 -421.691047  40.364 -2094.416082 -2107.840382 -2120.881274 -1940.785563
59962    gdb_59963       CC(C)[NH2+]C(C)C([O-])=O       2.50790    1.046220    0.874820   5.2678   78.77 -0.2416  0.0239  0.2655  1437.0430  0.192662 -441.528596 -441.518064 -441.517120 -441.564773  38.356 -2027.730073 -2040.673073 -2053.120969 -1880.555994
59963    gdb_59964               CC(C)OC(C)C(C)=O       2.60373    0.946940    0.829880   2.9107   83.00 -0.2374 -0.0105  0.2269  1532.3687  0.200586 -425.453566 -425.441951 -425.441007 -425.491850  41.086 -2129.252244 -2142.404832 -2155.445724 -1977.022953
59964    gdb_59965               CC(C)OC(C)C(N)=O       2.39303    1.116750    0.908830   3.9867   79.71 -0.2345  0.0301  0.2646  1408.2983  0.190276 -441.521947 -441.510389 -441.509445 -441.559555  40.733 -2023.557765 -2035.856942 -2048.304838 -1877.281652
59965    gdb_59966        CC(C[NH+](C)C)C([O-])=O       2.91652    0.861070    0.780870  15.4536   82.50 -0.1631 -0.0042  0.1589  1560.8936  0.192533 -441.448746 -441.437845 -441.436900 -441.486336  38.552 -1977.623479 -1990.334929 -2002.782197 -1831.336071
59966    gdb_59967       CC([NH3+])CC(C)C([O-])=O       2.35672    1.156690    0.870740   6.5533   78.63 -0.2386  0.0369  0.2756  1397.2122  0.193878 -441.531706 -441.521517 -441.520573 -441.567016  37.871 -2029.681626 -2042.839862 -2055.287758 -1881.963497
59967    gdb_59968       CC([NH3+])CC(O)C([O-])=O       3.06471    0.905200    0.745410   6.5709   71.99 -0.2479  0.0268  0.2747  1526.4238  0.170454 -477.464665 -477.454880 -477.453936 -477.499905  36.125 -1851.279562 -1862.913579 -1874.175483 -1716.632446
59968    gdb_59969               CC(O)CC(C)C(C)=O       2.28044    0.957830    0.899330   2.5295   82.24 -0.2380 -0.0080  0.2300  1509.9506  0.201756 -425.458370 -425.446833 -425.445889 -425.495879  41.085 -2132.266797 -2145.468331 -2158.509223 -1979.551187
59969    gdb_59970               CC(O)CC(C)C(N)=O       2.29210    1.076930    0.906150   3.7674   78.78 -0.2355  0.0361  0.2716  1419.1505  0.192640 -441.532607 -441.521833 -441.520889 -441.568253  39.830 -2030.247011 -2043.038155 -2055.486051 -1882.739726
59970    gdb_59971       CC(O)CC([NH3+])C([O-])=O       2.97049    0.888770    0.740980   4.7784   71.63 -0.2445  0.0251  0.2697  1536.6644  0.170311 -477.460276 -477.450295 -477.449351 -477.495605  36.739 -1848.525425 -1860.036450 -1871.298354 -1713.934157
59971    gdb_59972               CC(O)CC(O)C(C)=O       2.97209    0.900490    0.737090   3.7268   76.42 -0.2511 -0.0353  0.2158  1567.7193  0.179191 -461.391097 -461.380521 -461.379577 -461.427141  38.483 -1953.719151 -1965.745989 -1977.600889 -1813.199178
59972    gdb_59973               CC(O)CC(O)C(N)=O       3.08704    0.895790    0.745480   4.9978   72.55 -0.2488  0.0098  0.2585  1531.9315  0.168963 -477.463200 -477.452787 -477.451843 -477.499044  38.109 -1850.360261 -1861.600202 -1872.862106 -1716.092160
59973    gdb_59974               CC(O)CN(C)C(C)=O       2.68359    1.017980    0.841070   2.5067   80.32 -0.2275  0.0389  0.2664  1474.8816  0.191452 -441.519064 -441.507779 -441.506834 -441.556108  39.824 -2021.748657 -2034.219143 -2046.666412 -1875.118629
59974    gdb_59975               CC(O)CN(C)C(N)=O       2.76214    1.009770    0.819550   3.4838   76.47 -0.2235  0.0638  0.2873  1459.6588  0.181146 -457.580732 -457.569842 -457.568897 -457.617318  39.125 -1911.841710 -1923.670883 -1935.525155 -1771.301657
59975    gdb_59976        C[NH+](C)CC(N)C([O-])=O       2.57458    1.080260    0.979350   4.9462   75.29 -0.2292  0.0213  0.2505  1331.7280  0.182598 -457.562925 -457.552901 -457.551956 -457.598082  36.781 -1900.667658 -1913.040253 -1924.894525 -1759.230894
59976    gdb_59977        C[NH+](C)CC(O)C([O-])=O       2.60790    1.151410    1.076360  10.4332   70.78 -0.1960  0.0232  0.2192  1237.4955  0.170864 -477.412763 -477.403326 -477.402382 -477.447288  34.484 -1818.710590 -1830.562980 -1841.824884 -1683.614805
59977    gdb_59978                CC(C)CC(C)C(C)C       2.53826    0.801000    0.719950   0.0549   99.66 -0.2921  0.0799  0.3720  1827.8755  0.272590 -354.778376 -354.766043 -354.765099 -354.816873  45.786 -2605.397288 -2623.431896 -2640.030764 -2413.700818
59978    gdb_59979                CC(C)CC(C)C(C)O       2.79264    0.778740    0.721050   1.4514   92.39 -0.2591  0.0674  0.3265  1784.9830  0.249079 -390.707190 -390.695083 -390.694138 -390.744568  44.678 -2424.394199 -2440.792892 -2456.205140 -2245.110485
59979    gdb_59980                CC(C)CC(O)C(C)C       2.83620    0.783480    0.723390   1.3372   92.63 -0.2597  0.0672  0.3268  1791.3944  0.249189 -390.709023 -390.696948 -390.696004 -390.746603  44.556 -2425.544423 -2441.963196 -2457.376072 -2246.387466
59980    gdb_59981                CC(C)CC(O)C(C)O       3.01506    0.795440    0.732560   2.2500   85.78 -0.2562  0.0615  0.3177  1723.1419  0.225988 -426.639045 -426.627393 -426.626449 -426.675977  43.001 -2245.299366 -2260.205842 -2274.432726 -2078.850721
59981    gdb_59982                CC(C)OC(C)C(C)C       2.50862    0.928020    0.787030   0.9438   93.21 -0.2426  0.0795  0.3221  1660.6538  0.248140 -390.707835 -390.695699 -390.694755 -390.745379  44.599 -2424.798942 -2441.179437 -2456.592313 -2245.619395
59982    gdb_59983                CC(C)OC(C)C(C)O       2.54885    0.918380    0.788630   1.9647   85.90 -0.2438  0.0716  0.3154  1610.0103  0.224446 -426.634400 -426.622416 -426.621472 -426.671960  43.531 -2242.384586 -2257.082730 -2271.309614 -2076.330017
59983    gdb_59984                CC(O)CC(C)C(C)C       2.64241    0.841240    0.695110   1.5095   93.02 -0.2635  0.0698  0.3333  1774.2509  0.249291 -390.704424 -390.692476 -390.691532 -390.741840  44.476 -2422.658509 -2439.156976 -2454.569852 -2243.398641
59984    gdb_59985                CC(O)CC(C)C(C)O       2.39384    0.837090    0.822150   1.7262   85.34 -0.2584  0.0671  0.3255  1644.3554  0.225705 -426.634836 -426.623041 -426.622097 -426.672066  43.404 -2242.658180 -2257.474923 -2271.701807 -2076.396533
59985    gdb_59986                CC(O)CC(O)C(C)C       3.08008    0.795540    0.735490   2.5858   85.75 -0.2490  0.0582  0.3073  1712.6935  0.226354 -426.640341 -426.628903 -426.627959 -426.676830  42.558 -2246.112617 -2261.153380 -2275.380264 -2079.385986
59986    gdb_59987                CC(O)CC(O)C(C)O       3.28583    0.802160    0.753240   4.2378   78.95 -0.2424  0.0536  0.2960  1643.6548  0.203169 -462.570385 -462.559403 -462.558459 -462.606248  40.954 -2065.881365 -2079.430539 -2092.471431 -1911.876851
59987    gdb_59988                CC(C)CC(C)C1CC1       2.23231    0.972970    0.811050   0.1304   96.10 -0.2702  0.0825  0.3527  1628.5900  0.250434 -353.558447 -353.547225 -353.546281 -353.594806  42.170 -2467.732481 -2484.687146 -2500.100022 -2288.065359
59988    gdb_59989                CC(C)CC(C)C1CO1       3.29977    0.773220    0.725740   1.6677   89.36 -0.2608  0.0788  0.3396  1721.4325  0.226817 -389.480055 -389.469099 -389.468155 -389.516759  40.236 -2282.207562 -2297.551412 -2311.778297 -2115.871869
59989    gdb_59990                CC(C)CC(C)N1CC1       2.36085    0.992710    0.838990   0.9443   93.34 -0.2289  0.0793  0.3082  1571.4832  0.238717 -369.594136 -369.583138 -369.582194 -369.630167  41.142 -2341.523478 -2357.729526 -2372.549406 -2168.027907
59990    gdb_59991                CC(C)CC(O)C1CC1       3.02773    0.775420    0.740790   1.3947   89.52 -0.2582  0.0745  0.3327  1730.2988  0.226774 -389.485837 -389.474715 -389.473771 -389.522766  41.013 -2285.835819 -2301.075503 -2315.302387 -2119.641316
59991    gdb_59992                CC(C)CC(O)C1CN1       3.16094    0.764580    0.737270   1.6639   85.94 -0.2450  0.0687  0.3136  1708.7770  0.215757 -405.525819 -405.514884 -405.513939 -405.562674  39.923 -2162.320713 -2176.788560 -2190.421821 -2002.457148
59992    gdb_59993                CC(C)CC(O)C1CO1       3.64710    0.775930    0.736300   1.3851   82.44 -0.2633  0.0789  0.3422  1668.4301  0.203725 -425.411352 -425.400912 -425.399968 -425.447347  38.520 -2102.762579 -2116.652490 -2129.693382 -1949.096920
59993    gdb_59994                CC(C)OC(C)C1CC1       2.67903    0.931620    0.792480   0.9021   90.02 -0.2410  0.0795  0.3204  1607.0491  0.225988 -389.483701 -389.472581 -389.471637 -389.520720  40.883 -2284.495460 -2299.736399 -2313.963283 -2118.357432
59994    gdb_59995                CC(C)OC(C)C1CN1       2.39030    1.115890    0.855460   2.2217   85.95 -0.2361  0.0718  0.3080  1471.1885  0.215356 -405.525049 -405.514236 -405.513292 -405.561481  39.619 -2161.837531 -2176.381935 -2190.015823 -2001.708529
59995    gdb_59996                CC(C)OC(C)C1CO1       2.15935    1.236850    0.930350   1.1979   82.30 -0.2427  0.0808  0.3235  1391.3926  0.202632 -425.407384 -425.396727 -425.395783 -425.443390  38.884 -2100.272623 -2114.026365 -2127.067257 -1946.613867
59996    gdb_59997                CC(O)CC(C)C1CC1       2.28970    1.031030    0.828360   1.3591   89.16 -0.2606  0.0718  0.3324  1545.6621  0.227104 -389.486596 -389.475714 -389.474770 -389.522416  40.897 -2286.312099 -2301.702384 -2315.929269 -2119.421688
59997    gdb_59998                CC(O)CC(C)C1CO1       2.68862    0.901170    0.834950   1.7504   82.03 -0.2583  0.0688  0.3271  1541.0821  0.203401 -425.407446 -425.396767 -425.395823 -425.444151  38.996 -2100.311529 -2114.051466 -2127.092358 -1947.091401
59998    gdb_59999                CC(O)CC(C)N1CC1       2.43559    1.056950    0.855810   1.3622   86.28 -0.2260  0.0707  0.2968  1487.1054  0.215461 -405.522733 -405.512093 -405.511149 -405.558149  39.856 -2160.384220 -2175.037183 -2188.671071 -1999.617669
59999    gdb_60000                CC(O)CC(O)C1CC1       3.42297    0.811850    0.692790   2.8609   82.80 -0.2465  0.0657  0.3123  1687.0030  0.204217 -425.417055 -425.406679 -425.405734 -425.452735  38.877 -2106.341263 -2120.271335 -2133.311599 -1952.477938
60000    gdb_60001                CC(O)CC(O)C1CN1       3.84939    0.813890    0.738490   3.1383   79.01 -0.2326  0.0560  0.2886  1604.3903  0.193651 -441.459626 -441.449657 -441.448713 -441.494718  37.438 -1984.450777 -1997.747065 -2010.194961 -1836.595851
60001    gdb_60002                CC(O)CC(O)C1CO1       3.96769    0.811840    0.739460   3.2341   75.58 -0.2496  0.0722  0.3218  1584.0611  0.180954 -461.341931 -461.332180 -461.331236 -461.376822  36.478 -1922.867044 -1935.411576 -1947.266476 -1781.623553
60002    gdb_60003                 CC(C)CC(C)CC#C       3.67168    0.664500    0.651710   0.7459   95.53 -0.2581  0.0550  0.3131  1880.9215  0.225592 -352.339710 -352.328124 -352.327180 -352.376814  42.672 -2330.815665 -2345.764811 -2359.991696 -2164.986999
60003    gdb_60004                 CC(C)CC(C)CC#N       3.69857    0.663910    0.650900   4.1420   90.32 -0.3102  0.0353  0.3455  1848.2595  0.215473 -368.448932 -368.437740 -368.436796 -368.485752  40.524 -2250.749281 -2265.056486 -2278.690374 -2091.119777
60004    gdb_60005                 CC(C)CC(O)CC#C       3.96316    0.671070    0.654790   1.6499   88.64 -0.2541  0.0488  0.3030  1835.0918  0.201926 -388.265151 -388.253772 -388.252828 -388.302129  41.505 -2147.695988 -2160.997296 -2174.038188 -1994.903194
60005    gdb_60006                 CC(C)CC(O)CC#N       3.99471    0.670040    0.654140   4.9904   83.58 -0.2849  0.0296  0.3145  1802.9552  0.191821 -404.373720 -404.362762 -404.361818 -404.410448  39.320 -2067.219841 -2079.896151 -2092.344047 -1920.647544
60006    gdb_60007                 CC(C)CN(C)CC#N       3.62572    0.718130    0.701900   4.1034   87.68 -0.2353  0.0227  0.2580  1733.4644  0.203667 -384.476441 -384.465373 -384.464429 -384.513286  39.527 -2119.407255 -2132.903091 -2145.943983 -1966.170812
60007    gdb_60008                 CC(C)OC(C)CC#C       1.96261    1.144710    0.820580   1.3195   87.89 -0.2456  0.0571  0.3027  1515.1196  0.201090 -388.264391 -388.252971 -388.252027 -388.301547  41.456 -2147.219081 -2160.494662 -2173.535554 -1994.537984
60008    gdb_60009                 CC(C)OC(C)CC#N       1.95472    1.164620    0.834420   4.1680   83.07 -0.2607  0.0376  0.2983  1476.0600  0.190880 -404.373884 -404.362828 -404.361884 -404.411006  39.332 -2067.322753 -2079.937566 -2092.385462 -1920.997694
60009    gdb_60010                 CC(O)CC(C)CC#C       2.92984    0.761090    0.695660   1.9357   88.53 -0.2564  0.0575  0.3139  1739.2445  0.201946 -388.266604 -388.255241 -388.254297 -388.303810  41.531 -2148.607759 -2161.919107 -2174.959999 -1995.958037
60010    gdb_60011                 CC(O)CC(C)CC#N       2.99683    0.777830    0.694540   5.1890   83.27 -0.2778  0.0386  0.3165  1693.6821  0.191819 -404.375921 -404.364916 -404.363972 -404.413093  39.383 -2068.600989 -2081.247805 -2093.695701 -1922.307306
60011    gdb_60012                 CC(O)CC(O)CC#C       4.47935    0.702390    0.634880   2.2091   81.75 -0.2528  0.0398  0.2926  1768.1190  0.179118 -424.195861 -424.185129 -424.184185 -424.231855  39.490 -1967.882657 -1979.812230 -1991.667130 -1827.587332
60012    gdb_60013                 CC(O)CC(O)CC#N       2.60439    0.896110    0.696820   3.8931   75.79 -0.2718  0.0351  0.3069  1592.6916  0.169270 -440.307697 -440.297540 -440.296596 -440.343229  37.122 -1889.456582 -1900.857793 -1912.119697 -1755.248722
60013    gdb_60014                 CC(O)CN(C)CC#N       3.01520    0.826440    0.757740   4.0957   80.83 -0.2494  0.0162  0.2657  1586.9071  0.180773 -420.404911 -420.394403 -420.393459 -420.440983  37.724 -1938.188303 -1950.257811 -1962.112711 -1797.581734
60014    gdb_60015                 CC(C)CC(C)CC=O       3.76405    0.626830    0.615350   2.8432   90.46 -0.2469 -0.0190  0.2279  1947.8981  0.225236 -389.516998 -389.505316 -389.504372 -389.555004  41.558 -2305.389627 -2320.277906 -2334.504790 -2139.870951
60015    gdb_60016                 CC(C)CC(C)NC=O       1.95483    1.094150    0.836380   3.5086   86.98 -0.2507  0.0312  0.2820  1530.1149  0.215603 -405.593794 -405.582604 -405.581660 -405.630516  40.550 -2204.975637 -2219.283470 -2232.917358 -2045.028613
60016    gdb_60017                 CC(C)CC(C)OC=O       2.11871    0.916710    0.755800   3.9684   83.85 -0.2742  0.0094  0.2837  1643.3301  0.202268 -425.467665 -425.456421 -425.455477 -425.505392  39.674 -2138.099493 -2151.484888 -2164.525780 -1985.520680
60017    gdb_60018                 CC(C)CC(O)CC=O       3.64792    0.629070    0.627700   3.3404   83.56 -0.2425 -0.0199  0.2226  1907.1856  0.201828 -425.443567 -425.432165 -425.431221 -425.481531  40.311 -2122.977781 -2136.264029 -2149.304921 -1970.547687
60018    gdb_60019                 CC(C)OC(C)CC=O       2.19756    0.934160    0.747420   3.2172   83.69 -0.2391 -0.0173  0.2218  1626.1865  0.201138 -425.442523 -425.431117 -425.430173 -425.480422  40.231 -2122.322662 -2135.606400 -2148.647292 -1969.851780
60019    gdb_60020                 CC(O)CC(C)CC=O       2.94489    0.719660    0.663280   3.6564   83.51 -0.2455 -0.0166  0.2289  1789.9575  0.201813 -425.444362 -425.432966 -425.432021 -425.482261  40.313 -2123.476651 -2136.766664 -2149.806928 -1971.005769
60020    gdb_60021                 CC(O)CC(C)NC=O       1.93450    1.265140    0.891550   4.8103   80.03 -0.2443  0.0151  0.2594  1404.6937  0.192975 -441.526787 -441.516371 -441.515427 -441.561968  38.464 -2026.594909 -2039.610700 -2052.058596 -1878.795831
60021    gdb_60022                 CC(O)CC(C)OC=O       2.10167    0.976060    0.776800   5.0754   76.80 -0.2705  0.0146  0.2851  1559.0760  0.178865 -461.395213 -461.384277 -461.383333 -461.432507  38.443 -1956.301978 -1968.102912 -1979.957812 -1816.566391
60022    gdb_60023                 CC(O)CC(O)CC=O       4.19033    0.665820    0.604090   5.3132   76.92 -0.2357 -0.0106  0.2252  1835.0728  0.179041 -461.375483 -461.364694 -461.363750 -461.412451  38.415 -1943.921226 -1955.814404 -1967.669304 -1803.981071
60023    gdb_60024                 CC(O)CN(C)CC=O       2.93359    0.780380    0.714030   2.3286   80.94 -0.2412 -0.0321  0.2091  1674.7332  0.190831 -441.477384 -441.466513 -441.465568 -441.514149  38.671 -1995.594082 -2008.324357 -2020.771625 -1848.788979
60024    gdb_60025                CC(C)CC(C=O)C#C       2.19580    1.017590    0.802930   2.1925   86.00 -0.2522 -0.0320  0.2202  1515.3353  0.178294 -387.073290 -387.062364 -387.061420 -387.110047  38.976 -2027.644104 -2039.452568 -2051.307468 -1888.083592
60025    gdb_60026                CC(C)CC(C=O)C#N       2.02687    1.013840    0.809670   2.8859   80.83 -0.2760 -0.0505  0.2254  1507.0637  0.167870 -403.180003 -403.169335 -403.168391 -403.217062  36.970 -1946.003300 -1957.084482 -1968.346386 -1813.009670
60026    gdb_60027                CC(C)NC(C=O)C#N       2.13198    1.040440    0.836960   3.4263   77.84 -0.2567 -0.0550  0.2018  1453.5147  0.156293 -419.214843 -419.204300 -419.203356 -419.251814  36.490 -1819.261543 -1829.531982 -1840.200890 -1692.590066
60027    gdb_60028                CC(C)OC(C=O)C#C       2.21975    1.098850    0.788350   2.7010   79.65 -0.2500 -0.0357  0.2143  1466.9683  0.153643 -422.989583 -422.978780 -422.977836 -423.026737  37.671 -1838.783975 -1848.891890 -1859.560798 -1712.587523
60028    gdb_60029                CC(C)OC(C=O)C#N       2.31506    1.007740    0.846790   3.9790   74.00 -0.2800 -0.0583  0.2216  1435.9397  0.143203 -439.094855 -439.084328 -439.083384 -439.132141  35.742 -1756.238931 -1765.630858 -1775.706770 -1636.502684
60029    gdb_60030                CC(O)CC(C=O)C#C       2.36124    1.071710    0.783350   3.1240   79.70 -0.2401 -0.0149  0.2251  1458.5700  0.154691 -423.000784 -422.990138 -422.989194 -423.036982  37.840 -1845.812703 -1856.019137 -1866.688045 -1719.016352
60030    gdb_60031                CC(O)CC(C=O)C#N       1.99018    1.075580    0.826480   3.1717   73.47 -0.2789 -0.0487  0.2303  1435.9842  0.144466 -439.108602 -439.098410 -439.097466 -439.144766  35.514 -1764.865297 -1774.467440 -1784.543352 -1644.424985
60031    gdb_60032                CN(C)CC(C=O)C#N       2.02305    1.190750    0.784000   2.4519   77.91 -0.2297 -0.0525  0.1772  1443.1623  0.156455 -419.208270 -419.197944 -419.197000 -419.244652  35.660 -1815.136926 -1825.543535 -1836.212443 -1688.095846
60032    gdb_60033                CC(C)CC(C=O)C=O       2.05156    0.967500    0.782290   2.1850   80.59 -0.2573 -0.0544  0.2029  1560.6157  0.178019 -424.251977 -424.241105 -424.240160 -424.289379  37.722 -2003.095952 -2014.937674 -2026.791947 -1863.684160
60033    gdb_60034                CC(C)CN(C=N)C=O       2.72260    0.945260    0.825960   5.3867   82.81 -0.2405 -0.0179  0.2227  1494.7922  0.180586 -420.432239 -420.421657 -420.420712 -420.468703  37.235 -1955.336869 -1967.359942 -1979.214214 -1814.976284
60034    gdb_60035                CC(C)CN(C=O)C=O       2.77265    0.945960    0.816210   5.8746   77.83 -0.2508 -0.0360  0.2148  1478.2595  0.168213 -440.332015 -440.321665 -440.320721 -440.368045  36.294 -1904.716346 -1915.996448 -1927.258352 -1770.820985
60035    gdb_60036                CC(C)NC(C=O)C=O       2.09654    1.117170    0.768680   2.1352   77.97 -0.2378 -0.0547  0.1831  1488.1734  0.166898 -440.296053 -440.285559 -440.284615 -440.332439  36.884 -1882.149867 -1893.339608 -1904.601512 -1748.477900
60036    gdb_60037                CC(C)OC(C=O)C=O       2.40575    1.046140    0.833770   2.4320   74.01 -0.2494 -0.0516  0.1978  1430.9836  0.153662 -460.172392 -460.161814 -460.160870 -460.209026  36.440 -1816.822415 -1827.070892 -1837.739800 -1690.043634
60037    gdb_60038                CC(O)CC(C=O)C=O       2.13086    1.148090    0.832880   1.3456   73.31 -0.2661 -0.0560  0.2101  1399.6650  0.155151 -460.181623 -460.171442 -460.170497 -460.217444  35.970 -1822.614951 -1833.112549 -1843.780829 -1695.326005
60038    gdb_60039                CC(O)CN(C=N)C=O       2.53849    1.083050    0.859030   2.1747   76.13 -0.2541 -0.0350  0.2190  1380.1400  0.158412 -456.375700 -456.365965 -456.365021 -456.411189  35.071 -1783.524905 -1794.301745 -1804.970653 -1655.667436
60039    gdb_60040                CC(O)CN(C=O)C=O       2.87521    0.980840    0.817960   7.0821   71.28 -0.2481 -0.0317  0.2164  1418.8094  0.144563 -476.257100 -476.246992 -476.246048 -476.292894  35.130 -1721.373276 -1731.027502 -1741.103414 -1600.444762
60040    gdb_60041                CC(C)CC1(C)CC1C       2.37581    0.961720    0.880340   0.1499   96.43 -0.2526  0.0809  0.3335  1576.1980  0.249927 -353.562062 -353.550679 -353.549735 -353.598128  43.053 -2470.000926 -2486.854563 -2502.267439 -2290.149944
60041    gdb_60042                CC(C)CC1(C)CC1O       2.39035    0.979380    0.899310   1.2773   89.19 -0.2493  0.0817  0.3310  1508.4307  0.226265 -389.485333 -389.474264 -389.473320 -389.521054  41.833 -2285.519555 -2300.792496 -2315.019380 -2118.567020
60042    gdb_60043                CC(C)CC1(C)CN1C       2.46832    0.972430    0.899550   1.1115   93.26 -0.2180  0.0778  0.2957  1531.7221  0.237957 -369.596241 -369.584962 -369.584018 -369.632310  42.199 -2342.844385 -2358.874102 -2373.693982 -2169.372659
60043    gdb_60044                CC(C)CC1(C)OC1C       2.43469    0.983090    0.908980   1.7012   89.56 -0.2545  0.0828  0.3373  1516.2021  0.225723 -389.494313 -389.483085 -389.482140 -389.530622  41.614 -2291.154586 -2306.327753 -2320.554010 -2124.571026
60044    gdb_60045                CC(C)CC1(O)CC1C       2.50351    0.953860    0.882420   1.2208   89.34 -0.2486  0.0661  0.3147  1536.9823  0.226140 -389.488574 -389.477423 -389.476479 -389.524500  41.963 -2287.553312 -2302.774797 -2317.001681 -2120.729416
60045    gdb_60046                CC(C)CC1(O)CC1O       2.51514    0.969330    0.899550   1.9622   82.20 -0.2434  0.0653  0.3088  1471.0263  0.202406 -425.410970 -425.400098 -425.399154 -425.446751  40.786 -2102.522870 -2116.141698 -2129.182590 -1948.722924
60046    gdb_60047                CC(C)OC1(C)CC1C       2.32247    1.144000    0.924500   0.9799   90.11 -0.2377  0.0816  0.3193  1450.2264  0.225138 -389.487559 -389.476274 -389.475330 -389.523980  41.949 -2286.916390 -2302.053790 -2316.280674 -2120.403112
60047    gdb_60048                CC(C)OC1(C)CC1O       2.28974    1.290460    0.947460   1.7115   82.72 -0.2234  0.0738  0.2972  1348.2431  0.202193 -425.407945 -425.397280 -425.396336 -425.443248  40.334 -2100.624656 -2114.373378 -2127.414270 -1946.524760
60048    gdb_60049                CC(O)CC1(C)CC1C       2.41312    0.973750    0.905600   1.4030   89.92 -0.2486  0.0723  0.3210  1516.8639  0.226298 -389.488195 -389.477000 -389.476056 -389.524737  41.865 -2287.315486 -2302.509361 -2316.736245 -2120.878136
60049    gdb_60050                CC(O)CC1(C)CC1O       2.30609    1.139690    0.921070   1.9096   82.36 -0.2409  0.0745  0.3154  1399.0152  0.202829 -425.413116 -425.402305 -425.401361 -425.448770  40.627 -2103.869505 -2117.526610 -2130.567503 -1949.989865
60050    gdb_60051                CC(O)CC1(C)CN1C       2.56908    0.997360    0.900000   1.9685   86.30 -0.2191  0.0643  0.2833  1474.0400  0.214230 -405.522481 -405.511357 -405.510412 -405.558654  41.096 -2160.226088 -2174.575336 -2188.208597 -1999.934561
60051    gdb_60052                CC(O)CC1(C)NC1C       2.26478    1.163110    0.951560   3.3183   86.22 -0.2377  0.0668  0.3045  1404.7095  0.216201 -405.540719 -405.530305 -405.529360 -405.576012  39.740 -2171.670597 -2186.465377 -2200.098637 -2010.826863
60052    gdb_60053                CC(O)CC1(C)OC1C       2.29407    1.183570    0.959530   2.7722   82.31 -0.2509  0.0803  0.3313  1378.0373  0.203151 -425.425692 -425.415245 -425.414301 -425.460892  39.439 -2111.761058 -2125.646577 -2138.687469 -1957.596529
60053    gdb_60054                CC(O)CC1(O)CC1C       2.73584    1.003820    0.866820   2.3096   82.15 -0.2419  0.0599  0.3018  1469.2408  0.203349 -425.417506 -425.406937 -425.405993 -425.452851  40.013 -2106.624269 -2120.433232 -2133.474124 -1952.550729
60054    gdb_60055                CC(O)CC1(O)CC1O       2.43838    1.141300    0.935980   1.8777   75.37 -0.2321  0.0662  0.2983  1345.8592  0.179926 -461.344366 -461.334249 -461.333305 -461.379096  38.623 -1924.395028 -1936.709892 -1948.564792 -1783.050508
60055    gdb_60056                CC(C)CC1(CCC1)C       2.89083    0.922960    0.881050   0.0927   95.79 -0.2742  0.0741  0.3484  1555.3665  0.250907 -353.561177 -353.550394 -353.549450 -353.596683  41.432 -2469.445580 -2486.675722 -2502.088599 -2289.243193
60056    gdb_60057                CC(C)CC1(C)CCO1       2.80871    0.986990    0.937160   1.6086   88.92 -0.2397  0.0753  0.3149  1465.6200  0.226980 -389.490364 -389.479651 -389.478707 -389.526465  39.846 -2288.676553 -2304.172887 -2318.399771 -2121.962472
60057    gdb_60058                CC(C)CC1(COC1)C       2.90824    0.926820    0.895040   2.0071   88.24 -0.2418  0.0644  0.3061  1499.0233  0.227269 -389.480721 -389.470154 -389.469210 -389.516242  39.544 -2282.625483 -2298.213434 -2312.440318 -2115.547447
60058    gdb_60059                CC(C)CC1(CCC1)O       2.73498    0.965260    0.958370   1.3054   88.78 -0.2524  0.0684  0.3208  1465.1496  0.227518 -389.490782 -389.480378 -389.479434 -389.525817  40.179 -2288.938851 -2304.629086 -2318.855971 -2121.555846
60059    gdb_60060                CC(C)CC1(COC1)O       2.88593    0.956600    0.936370   0.8233   81.55 -0.2504  0.0578  0.3082  1431.7794  0.203569 -425.409394 -425.399085 -425.398141 -425.444878  38.372 -2101.533916 -2115.506031 -2128.546924 -1947.547600
60060    gdb_60061                CC(C)OC1(CCC1)C       2.86049    1.049790    0.910510   0.9984   89.47 -0.2363  0.0780  0.3143  1453.2126  0.226497 -389.489114 -389.478522 -389.477578 -389.524663  40.233 -2287.892166 -2303.464430 -2317.691314 -2120.831700
60061    gdb_60062                CC(C)OC1(COC1)C       2.86771    1.062010    0.909340   2.1790   82.09 -0.2443  0.0669  0.3113  1405.8599  0.202688 -425.406169 -425.395714 -425.394770 -425.442011  38.412 -2099.510200 -2113.390699 -2126.431591 -1945.748532
60062    gdb_60063                CC(O)CC1(C)CCC1       3.00480    0.940530    0.912540   1.2889   88.77 -0.2560  0.0646  0.3206  1483.2515  0.227367 -389.489031 -389.478478 -389.477533 -389.524344  40.258 -2287.840083 -2303.436819 -2317.663076 -2120.631525
60063    gdb_60064                CC(O)CC1(C)CCO1       2.84647    1.038060    0.904020   0.9935   82.14 -0.2387  0.0698  0.3085  1419.6283  0.203488 -425.417361 -425.406934 -425.405989 -425.453119  38.647 -2106.533280 -2120.431350 -2133.471614 -1952.718902
60064    gdb_60065                CC(O)CC1(C)COC1       3.00608    0.949260    0.924850   2.4548   81.40 -0.2403  0.0573  0.2976  1428.4922  0.203759 -425.408931 -425.398574 -425.397630 -425.444503  38.333 -2101.243379 -2115.185374 -2128.226266 -1947.312284
60065    gdb_60066                CC(O)CC1(O)CCC1       2.90869    1.010950    0.963420   2.3653   81.51 -0.2467  0.0510  0.2978  1391.7457  0.204464 -425.420139 -425.410163 -425.409219 -425.454883  38.402 -2108.276500 -2122.457576 -2135.498468 -1953.825828
60066    gdb_60067                CC(O)CC1(O)COC1       2.95541    0.996020    0.941430   2.1216   74.85 -0.2429  0.0624  0.3053  1371.6382  0.179890 -461.337910 -461.327739 -461.326794 -461.373435  37.323 -1920.343830 -1932.624809 -1944.479081 -1779.498180
60067    gdb_60068               CC(C)CC1(CC1)C#C       2.25961    1.102230    0.952270   0.5678   91.99 -0.2396  0.0551  0.2947  1417.4704  0.203065 -351.120792 -351.110271 -351.109327 -351.156222  39.864 -2193.785269 -2207.625608 -2220.666500 -2040.277115
60068    gdb_60069               CC(C)CC1(CC1)C#N       2.29977    1.099360    0.957370   3.9489   86.59 -0.2816  0.0365  0.3181  1392.2549  0.192946 -367.229561 -367.219402 -367.218457 -367.264878  37.652 -2113.434624 -2126.612941 -2139.060209 -1966.232936
60069    gdb_60070               CC(C)CC1(CN1)C#C       2.27518    1.123150    0.959470   1.7431   88.43 -0.2431  0.0430  0.2860  1387.0513  0.191905 -367.159088 -367.148815 -367.147871 -367.194158  38.788 -2069.212183 -2082.318963 -2094.766859 -1921.855499
60070    gdb_60071               CC(C)CC1(CN1)C#N       2.31394    1.120530    0.964410   4.7263   83.12 -0.2713  0.0229  0.2942  1362.1396  0.181662 -383.266297 -383.256372 -383.255427 -383.301223  36.688 -1987.882624 -2000.318597 -2012.172869 -1846.812953
60071    gdb_60072               CC(C)CC1(CO1)C#C       2.31036    1.131070    0.964390   1.6356   84.87 -0.2600  0.0249  0.2850  1366.1531  0.178958 -387.042328 -387.032067 -387.031123 -387.077669  38.122 -2008.215170 -2020.440928 -2032.295828 -1867.766106
60072    gdb_60073               CC(C)CC1(CO1)C#N       2.35115    1.127980    0.969270   3.6695   79.72 -0.2967  0.0034  0.3001  1341.5102  0.168633 -403.147567 -403.137641 -403.136697 -403.182774  36.079 -1925.649418 -1937.196212 -1948.458116 -1791.493642
60073    gdb_60074               CC(C)NC1(CC1)C#N       2.31516    1.145210    0.981860   4.4127   83.84 -0.2288  0.0299  0.2586  1349.1863  0.180838 -383.265187 -383.255052 -383.254108 -383.300766  37.595 -1987.186089 -1999.490285 -2011.345185 -1846.526181
60074    gdb_60075               CC(C)OC1(CC1)C#C       2.26626    1.313000    0.930320   1.0209   85.77 -0.2391  0.0380  0.2770  1337.0942  0.178412 -387.040181 -387.029823 -387.028879 -387.076056  38.626 -2006.867908 -2019.032798 -2030.887698 -1866.753934
60075    gdb_60076               CC(C)OC1(CC1)C#N       2.31771    1.309810    0.933290   3.6954   80.50 -0.2720  0.0201  0.2921  1311.5418  0.168179 -403.147608 -403.137608 -403.136664 -403.183573  36.490 -1925.675146 -1937.175504 -1948.437408 -1791.995022
60076    gdb_60077               CC(O)CC1(CC1)C#C       2.32714    1.128900    0.943930   1.1528   85.40 -0.2360  0.0571  0.2931  1371.5423  0.179430 -387.047406 -387.037088 -387.036143 -387.082710  38.747 -2011.401661 -2023.591651 -2035.445923 -1870.929379
60077    gdb_60078               CC(O)CC1(CC1)C#N       2.36132    1.121900    0.945290   4.9030   79.81 -0.2697  0.0368  0.3065  1349.0699  0.169342 -403.155219 -403.145322 -403.144378 -403.190376  36.480 -1930.451117 -1942.016108 -1953.278012 -1796.263965
60078    gdb_60079               CC(O)CC1(CN1)C#C       2.31101    1.126570    0.961800   1.0077   81.28 -0.2451  0.0403  0.2854  1332.5958  0.168338 -403.084022 -403.073976 -403.073032 -403.118987  37.614 -1885.774359 -1897.245851 -1908.507755 -1751.466725
60079    gdb_60080               CC(O)CC1(CN1)C#N       2.43839    1.210450    0.907760   5.7614   76.64 -0.2680  0.0298  0.2978  1321.0265  0.157689 -419.189846 -419.179997 -419.179053 -419.225185  35.679 -1803.575700 -1814.281631 -1824.950539 -1675.880129
60080    gdb_60081               CC(O)CC1(CO1)C#C       2.34063    1.133260    0.959320   1.4597   77.58 -0.2580  0.0211  0.2791  1315.6147  0.155409 -422.967365 -422.957334 -422.956390 -423.002599  36.958 -1824.841980 -1835.434332 -1846.103240 -1697.440710
60081    gdb_60082               CC(O)CC1(CO1)C#N       2.48091    1.222520    0.923430   4.4541   73.07 -0.2768  0.0107  0.2876  1292.3730  0.144910 -439.072024 -439.062253 -439.061309 -439.107256  34.975 -1741.912273 -1751.778597 -1761.854509 -1620.887122
60082    gdb_60083               CN(C)CC1(CC1)C#N       2.35722    1.158970    0.990840   4.4653   84.29 -0.2220  0.0389  0.2608  1334.3538  0.181516 -383.257988 -383.248058 -383.247113 -383.292945  36.415 -1982.668651 -1995.101487 -2006.955760 -1841.618433
60083    gdb_60084               CN(C)CC1(CN1)C#N       2.37284    1.183890    1.001870   5.2489   80.87 -0.2288  0.0246  0.2534  1302.0777  0.170147 -399.294577 -399.284841 -399.283896 -399.329284  35.484 -1857.024407 -1868.689799 -1879.951076 -1722.194685
60084    gdb_60085               CN(C)CC1(CO1)C#N       2.39911    1.196220    1.002950   4.1803   77.33 -0.2271  0.0053  0.2324  1283.4672  0.157145 -419.175787 -419.166016 -419.165072 -419.210980  34.920 -1794.753551 -1805.508428 -1816.177336 -1666.966363
60085    gdb_60086               CC(C)CC1(CC1)C=O       2.21051    1.149540    0.957050   2.7153   86.78 -0.2474 -0.0154  0.2321  1394.1105  0.203475 -388.303388 -388.293060 -388.292115 -388.338811  38.433 -2171.690050 -2185.650870 -2198.691135 -2017.921479
60086    gdb_60087               CC(C)CC1(CN1)C=O       2.21924    1.171070    0.962010   2.7632   82.94 -0.2470 -0.0240  0.2230  1365.2798  0.192157 -404.342529 -404.332344 -404.331400 -404.377795  37.568 -2047.647208 -2060.808582 -2073.256478 -1900.157493
60087    gdb_60088               CC(C)CC1(CO1)C=O       2.23367    1.184560    0.958710   2.0515   79.60 -0.2577 -0.0376  0.2201  1348.6803  0.179194 -424.223992 -424.213838 -424.212894 -424.259479  36.901 -1985.535112 -1997.827386 -2009.682286 -1844.921641
60088    gdb_60089               CC(C)OC1(CC1)C=O       2.72826    1.121610    0.916840   2.6352   80.28 -0.2426 -0.0243  0.2182  1358.2618  0.178905 -424.223787 -424.213704 -424.212759 -424.259125  37.173 -1985.406473 -1997.743300 -2009.597573 -1844.699502
60089    gdb_60090               CC(O)CC1(CC1)C=O       2.24520    1.203400    0.947550   1.7779   80.13 -0.2455 -0.0123  0.2333  1341.5072  0.179897 -424.231635 -424.221514 -424.220570 -424.266956  37.294 -1990.331164 -2002.644145 -2014.499045 -1849.613525
60090    gdb_60091               CC(O)CC1(CN1)C=O       2.36294    1.242220    0.972830   3.6693   76.33 -0.2531 -0.0322  0.2209  1291.3181  0.168954 -440.270880 -440.261131 -440.260187 -440.305569  36.030 -1866.353583 -1878.010818 -1889.272722 -1731.616733
60091    gdb_60092               CC(O)CC1(CO1)C=O       2.36670    1.260110    0.987700   3.0216   72.83 -0.2614 -0.0395  0.2219  1265.2666  0.155951 -460.152128 -460.142370 -460.141426 -460.186979  35.438 -1804.106573 -1814.869607 -1825.538515 -1676.208943
60092    gdb_60093              CC(C)CC12CC(C1)C2       3.39399    0.951120    0.878700   0.1469   93.59 -0.2825  0.0823  0.3649  1489.6894  0.229152 -352.319079 -352.309574 -352.308630 -352.353944  37.054 -2317.869526 -2334.124520 -2348.351404 -2150.635868
60093    gdb_60094              CC(C)CC12CC(C1)O2       3.51664    0.997560    0.920070   1.7845   86.51 -0.2324  0.0844  0.3169  1407.5668  0.204562 -388.236058 -388.226720 -388.225776 -388.270447  36.112 -2129.439869 -2144.021923 -2157.062815 -1975.022454
60094    gdb_60095              CC(C)CC12CN(C1)C2       3.50690    0.941860    0.870780   1.9925   89.48 -0.2237  0.0715  0.2952  1475.2136  0.217614 -368.342667 -368.333261 -368.332316 -368.377559  36.207 -2184.067037 -2199.494974 -2213.128234 -2023.227695
60095    gdb_60096              CC(C)OC12CC(C1)C2       3.41872    1.045840    0.959190   1.0216   86.90 -0.2431  0.0872  0.3303  1371.5989  0.204964 -388.247080 -388.237828 -388.236884 -388.281740  35.766 -2136.356273 -2150.992293 -2164.033185 -1982.108913
60096    gdb_60097              CC(C)OC12CN(C1)C2       3.53413    1.033060    0.948160   1.9267   83.18 -0.2413  0.0747  0.3161  1359.6174  0.193433 -404.272988 -404.263821 -404.262877 -404.307752  34.880 -2004.009605 -2017.809783 -2030.257679 -1856.204880
60097    gdb_60098              CC(O)CC12CC(C1)C2       3.59040    0.978360    0.907070   1.4338   86.53 -0.2591  0.0706  0.3297  1413.0119  0.205590 -388.246679 -388.237435 -388.236491 -388.281099  35.881 -2136.104642 -2150.745682 -2163.786574 -1981.706680
60098    gdb_60099              CC(O)CC12CC(C1)O2       3.63354    1.011800    0.935140   2.5080   79.35 -0.2293  0.0685  0.2978  1350.6586  0.180908 -424.161900 -424.152766 -424.151822 -424.196116  34.985 -1946.571824 -1959.504157 -1971.359057 -1805.160788
60099    gdb_60100              CC(O)CC12CN(C1)C2       3.71474    0.969300    0.899470   3.0475   82.52 -0.2213  0.0632  0.2846  1398.3147  0.194017 -404.270360 -404.261207 -404.260263 -404.304898  35.045 -2002.360511 -2016.169474 -2028.617370 -1854.413969
60100    gdb_60101                CC(C)CC12CC1CC2       3.40259    0.916700    0.863410   0.2443   93.11 -0.2407  0.0806  0.3213  1522.1298  0.228664 -352.340062 -352.330206 -352.329262 -352.374864  38.025 -2331.036548 -2347.071285 -2361.298169 -2163.763356
60101    gdb_60102                CC(C)CC12CC1CO2       3.43178    0.965240    0.899240   1.4285   86.28 -0.2288  0.0765  0.3053  1443.4180  0.204495 -388.258200 -388.248546 -388.247602 -388.293131  36.577 -2143.334173 -2157.717934 -2170.758826 -1989.256868
60102    gdb_60103                CC(C)CC12CC1OC2       3.52831    0.909140    0.853010   1.8812   85.43 -0.2281  0.0697  0.2978  1483.9981  0.204548 -388.253326 -388.243714 -388.242769 -388.288032  36.495 -2140.275694 -2154.685811 -2167.726075 -1986.057200
60103    gdb_60104                CC(C)CC12CCC1O2       3.61959    0.935190    0.880850   1.7524   86.13 -0.2443  0.0791  0.3234  1465.7399  0.204272 -388.267313 -388.257621 -388.256677 -388.302188  36.717 -2149.052663 -2163.412579 -2176.453471 -1994.940217
60104    gdb_60105                CC(C)OC12CC1CC2       3.43473    1.015780    0.920840   0.8759   86.69 -0.2303  0.0893  0.3195  1410.8265  0.204175 -388.261781 -388.252116 -388.251172 -388.296822  36.835 -2145.581283 -2159.958142 -2172.999034 -1991.573004
60105    gdb_60106                CC(C)OC12CC1OC2       3.57304    1.008940    0.901340   2.2166   79.14 -0.2326  0.0696  0.3022  1377.5088  0.180026 -424.172858 -424.163433 -424.162489 -424.207781  35.328 -1953.448067 -1966.197795 -1978.052695 -1812.480680
60106    gdb_60107                CC(O)CC12CC1CC2       3.54811    0.955180    0.857420   1.5857   86.25 -0.2375  0.0672  0.3046  1461.6381  0.205020 -388.266915 -388.257292 -388.256348 -388.301506  36.890 -2148.802914 -2163.206128 -2176.247020 -1994.512256
60107    gdb_60108                CC(O)CC12CC1CO2       3.61850    1.030390    0.895960   3.1170   79.53 -0.2430  0.0650  0.3080  1369.1292  0.181571 -424.187920 -424.178815 -424.177871 -424.221984  34.894 -1962.899608 -1975.850138 -1987.705039 -1821.393191
60108    gdb_60109                CC(O)CC12CC1OC2       3.71065    0.961800    0.859240   3.3201   78.88 -0.2228  0.0629  0.2858  1409.6670  0.180959 -424.181224 -424.171849 -424.170905 -424.215704  35.340 -1958.697807 -1971.478911 -1983.333811 -1817.452434
60109    gdb_60110                CC(O)CC12CCC1N2       3.86989    0.956380    0.859640   3.3264   83.03 -0.2426  0.0731  0.3157  1434.4847  0.194451 -404.315168 -404.306050 -404.305106 -404.349281  35.213 -2030.477934 -2044.308860 -2056.756756 -1882.264701
60110    gdb_60111                CC(O)CC12CCC1O2       3.94510    0.965510    0.874340   3.1772   79.30 -0.2501  0.0747  0.3248  1406.2315  0.181182 -424.196112 -424.186914 -424.185970 -424.230380  35.104 -1968.040161 -1980.932334 -1992.787234 -1826.661756
60111    gdb_60112                CC(O)CC12CN1CC2       3.62618    0.965310    0.865440   1.2701   82.26 -0.2262  0.0618  0.2881  1430.9646  0.193449 -404.306155 -404.296680 -404.295736 -404.340719  35.988 -2024.822196 -2038.429101 -2050.876997 -1876.891969
60112    gdb_60113                 CC(C)CC1=CCCC1       3.50875    0.822350    0.800600   0.2359   95.91 -0.2240  0.0338  0.2578  1634.5238  0.229211 -352.387790 -352.377671 -352.376726 -352.423290  38.052 -2360.986297 -2376.856000 -2391.082256 -2194.151107
60113    gdb_60114                 CC(C)CC1=CCOC1       3.71992    0.836380    0.783820   1.9023   88.69 -0.2231  0.0200  0.2432  1585.8676  0.204932 -388.302679 -388.292684 -388.291740 -388.338412  36.503 -2171.245146 -2185.414927 -2198.455819 -2017.671103
60114    gdb_60115                 CC(C)CC1=NCCO1       3.71451    0.917980    0.816070   1.2016   84.11 -0.2382  0.0283  0.2665  1511.8279  0.194328 -404.382006 -404.372164 -404.371219 -404.418106  35.319 -2072.419381 -2085.795990 -2098.243259 -1925.453008
60115    gdb_60116                 CC(C)NC1=NCCO1       3.93778    0.903080    0.827240   1.3134   81.65 -0.2113  0.0674  0.2787  1496.1162  0.183032 -420.439225 -420.429474 -420.428530 -420.474687  35.111 -1959.720647 -1972.265180 -1984.120080 -1818.731298
60116    gdb_60117                 CC(C)OC1=NCCN1       3.91543    0.941890    0.854340   1.4738   81.14 -0.2115  0.0638  0.2753  1456.6214  0.183356 -420.436693 -420.427272 -420.426328 -420.471239  34.779 -1958.131794 -1970.883405 -1982.738305 -1816.567646
60117    gdb_60118                 CC(O)CC1=CCCC1       3.77005    0.831070    0.814910   1.2445   88.68 -0.2254  0.0336  0.2590  1571.4560  0.205348 -388.313541 -388.303477 -388.302533 -388.349252  37.070 -2178.061149 -2192.187631 -2205.228523 -2024.473301
60118    gdb_60119                 CC(O)CC1=CCOC1       3.77988    0.833770    0.777460   0.8577   81.43 -0.2269  0.0155  0.2424  1530.7024  0.181444 -424.228084 -424.218349 -424.217405 -424.263572  35.320 -1988.102879 -2000.658079 -2012.512979 -1847.490035
60119    gdb_60120                 CC(O)CC1=NCCO1       4.00413    0.948360    0.812140   1.9103   77.47 -0.2508  0.0196  0.2704  1449.8630  0.171221 -440.311139 -440.301855 -440.300911 -440.346105  33.708 -1891.616468 -1903.565494 -1914.827398 -1757.053438
60120    gdb_60121                CC(C)CC1C(C)C1C       2.50614    0.929190    0.797810   0.1095   96.37 -0.2552  0.0797  0.3348  1641.5851  0.250197 -353.559240 -353.547714 -353.546770 -353.595936  42.750 -2468.230095 -2484.993998 -2500.406874 -2288.774444
60121    gdb_60122                CC(C)CC1C(C)C1O       2.65680    0.952830    0.827620   1.4174   89.33 -0.2429  0.0649  0.3078  1558.4723  0.226879 -389.484743 -389.473658 -389.472713 -389.520814  41.258 -2285.149325 -2300.412226 -2314.638483 -2118.416418
60122    gdb_60123                CC(C)CC1C(C)N1C       2.60563    0.940410    0.810420   1.2894   92.99 -0.2100  0.0762  0.2862  1599.7639  0.238436 -369.591975 -369.580642 -369.579698 -369.628405  41.833 -2340.167431 -2356.163263 -2370.983143 -2166.922236
60123    gdb_60124                CC(C)CC1C(O)C1O       2.74996    0.954110    0.840740   1.9050   81.96 -0.2286  0.0525  0.2812  1498.9504  0.203411 -425.406414 -425.395707 -425.394763 -425.442563  39.694 -2099.663939 -2113.386306 -2126.427198 -1946.094917
60124    gdb_60125                CC(C)OC1C(C)C1C       2.49125    1.057640    0.893980   0.9837   89.97 -0.2256  0.0800  0.3056  1486.7493  0.225855 -389.482876 -389.471560 -389.470616 -389.519465  41.328 -2283.977765 -2299.095712 -2313.322596 -2117.569909
60125    gdb_60126                CC(C)OC1C(C)C1O       2.64253    1.065470    0.916150   2.2405   82.82 -0.2264  0.0695  0.2959  1423.9672  0.202395 -425.406569 -425.395629 -425.394685 -425.443332  39.804 -2099.761203 -2113.337360 -2126.378252 -1946.577471
60126    gdb_60127                CC(C)OC1C(O)C1O       2.67964    1.123270    0.962120   2.0814   75.19 -0.2236  0.0604  0.2840  1329.2424  0.179495 -461.329538 -461.319303 -461.318359 -461.365334  37.840 -1915.090325 -1927.331143 -1939.186043 -1774.414729
60127    gdb_60128                CC(O)CC1C(C)C1C       2.59546    0.957870    0.823450   1.3274   89.37 -0.2500  0.0686  0.3186  1561.2065  0.226706 -389.485785 -389.474562 -389.473617 -389.522119  41.539 -2285.803189 -2300.979494 -2315.205751 -2119.235317
60128    gdb_60129                CC(O)CC1C(C)C1O       2.71904    0.855610    0.839510   1.8569   82.53 -0.2434  0.0688  0.3122  1565.7389  0.203240 -425.411543 -425.400574 -425.399630 -425.448056  40.166 -2102.882433 -2116.440392 -2129.481284 -1949.541824
60129    gdb_60130                CC(O)CC1C(C)N1C       2.69862    0.975160    0.838680   2.1731   86.00 -0.2101  0.0631  0.2732  1515.4390  0.214811 -405.518242 -405.507146 -405.506202 -405.554468  40.683 -2157.566077 -2171.932896 -2185.566784 -1997.307809
60130    gdb_60131                CC(O)CC1C(O)C1O       2.84973    1.020610    0.907110   2.0281   74.98 -0.2379  0.0406  0.2784  1379.8697  0.180561 -461.335823 -461.325730 -461.324786 -461.370705  38.090 -1919.034219 -1931.364143 -1943.219043 -1777.785080
60131    gdb_60132                CC(O)CN1C(C)C1C       2.59830    0.958510    0.828020   0.8677   86.43 -0.2139  0.0769  0.2908  1533.7653  0.214567 -405.520677 -405.509506 -405.508562 -405.557426  40.841 -2159.094062 -2173.413817 -2187.047705 -1999.163980
60132    gdb_60133                CC(C)CC1C2CC1C2       3.58690    0.889280    0.814610   0.0836   93.72 -0.2843  0.0835  0.3678  1566.2442  0.229588 -352.312196 -352.302793 -352.301849 -352.347114  36.600 -2313.550382 -2329.869381 -2344.096265 -2146.349981
60133    gdb_60134                CC(C)CC1C2CC1O2       3.80607    0.871060    0.819580   2.0179   85.89 -0.2326  0.0760  0.3086  1522.6261  0.204792 -388.224342 -388.215037 -388.214093 -388.258974  35.687 -2122.087973 -2136.690735 -2149.731627 -1967.823043
60134    gdb_60135                CC(C)OC1C2CC1C2       3.69471    0.970480    0.878630   1.0128   87.26 -0.2437  0.0874  0.3311  1449.8159  0.205219 -388.240938 -388.231729 -388.230785 -388.275803  35.300 -2132.502113 -2147.165116 -2160.206008 -1978.383392
60135    gdb_60136                CC(C)OC1C2CC1O2       3.88240    0.953250    0.892590   2.0109   79.67 -0.2362  0.0766  0.3128  1401.0482  0.180503 -424.152409 -424.143319 -424.142374 -424.186985  34.311 -1940.616136 -1953.576079 -1965.430352 -1799.431003
60136    gdb_60137                CC(O)CC1C2CC1C2       3.86182    0.908950    0.858360   1.3886   86.61 -0.2594  0.0714  0.3309  1474.9352  0.205933 -388.239571 -388.230429 -388.229484 -388.274003  35.469 -2131.644308 -2146.349354 -2159.389618 -1977.253876
60137    gdb_60138                CC(O)CC1C2CC1O2       4.02261    0.912950    0.863840   3.0948   79.15 -0.2266  0.0649  0.2915  1425.0467  0.181251 -424.152017 -424.142956 -424.142012 -424.186537  34.477 -1940.370152 -1953.348293 -1965.203193 -1799.149879
60138    gdb_60139                CC(C)CC1C2CCC12       3.24722    0.924020    0.872100   0.2702   92.49 -0.2462  0.0832  0.3294  1513.5463  0.229075 -352.334573 -352.324835 -352.323891 -352.369389  37.596 -2327.592151 -2343.700934 -2357.927818 -2160.327744
60139    gdb_60140                CC(C)CC1C2COC12       3.41419    0.908120    0.827950   1.5192   85.74 -0.2321  0.0756  0.3076  1516.7753  0.204944 -388.250291 -388.240717 -388.239772 -388.285720  36.027 -2138.371204 -2152.805166 -2165.845431 -1984.606399
60140    gdb_60141                CC(C)OC1C2CCC12       3.23338    1.038120    0.974930   1.0187   86.11 -0.2321  0.0853  0.3174  1373.3744  0.204739 -388.259343 -388.249790 -388.248846 -388.294262  36.209 -2144.051416 -2158.498556 -2171.539448 -1989.966581
60141    gdb_60142                CC(C)OC1C2COC12       3.39693    1.027990    0.965210   2.6422   79.05 -0.2277  0.0732  0.3009  1340.9739  0.180504 -424.169768 -424.160463 -424.159519 -424.204597  34.635 -1951.509064 -1964.334093 -1976.188993 -1810.482692
60142    gdb_60143                CC(O)CC1C2CCC12       3.33475    0.959540    0.910010   1.2194   85.47 -0.2430  0.0653  0.3083  1429.8782  0.205424 -388.260718 -388.251180 -388.250236 -388.295590  36.443 -2144.914241 -2159.370793 -2172.411685 -1990.799913
60143    gdb_60144                CC(O)CC1C2CCN12       3.49125    0.932370    0.857540   1.9139   82.10 -0.2213  0.0682  0.2895  1453.8463  0.193844 -404.298940 -404.289546 -404.288602 -404.333563  35.607 -2020.294718 -2033.952452 -2046.400348 -1872.401515
60144    gdb_60145                CC(O)CC1C2COC12       3.63030    0.890320    0.817640   1.9475   78.70 -0.2325  0.0711  0.3037  1480.9544  0.181464 -424.177903 -424.168668 -424.167724 -424.212464  34.790 -1956.613850 -1969.482805 -1981.337705 -1815.419305
60145    gdb_60146                CC(O)CN1C2CCC12       3.43162    1.013320    0.950120   1.9275   82.60 -0.2305  0.0643  0.2948  1364.3339  0.193545 -404.297491 -404.288219 -404.287275 -404.331727  35.541 -2019.385458 -2033.119747 -2045.567643 -1871.249408
60146    gdb_60147               CC(C)CC1CC(=N)O1       3.93625    0.825090    0.730520   2.8139   84.78 -0.2594  0.0302  0.2896  1615.7521  0.193115 -404.363872 -404.354043 -404.353098 -404.399286  36.422 -2061.040133 -2074.424900 -2086.872168 -1913.643289
60147    gdb_60148               CC(C)CC1CC(=O)C1       4.25428    0.737640    0.659340   3.0164   86.91 -0.2384 -0.0158  0.2227  1740.9081  0.203318 -388.311231 -388.301025 -388.300081 -388.347199  37.837 -2176.611603 -2190.648979 -2203.689871 -2023.185025
60148    gdb_60149               CC(C)CC1CC(=O)N1       3.95553    0.732410    0.726110   3.9521   83.93 -0.2457  0.0383  0.2840  1680.5372  0.193088 -404.385055 -404.375004 -404.374060 -404.420860  36.976 -2074.332656 -2087.578116 -2100.026012 -1927.181168
60149    gdb_60150               CC(C)CC1CC(=O)O1       3.95347    0.824450    0.730920   4.0822   79.66 -0.2733  0.0124  0.2858  1590.3033  0.181110 -424.268817 -424.259163 -424.258218 -424.304100  35.407 -2013.663203 -2026.269232 -2038.123504 -1872.921720
60150    gdb_60151               CC(C)CN1CC(=O)C1       4.37237    0.729080    0.721340   2.5633   84.38 -0.2297 -0.0232  0.2065  1673.1867  0.191679 -404.345997 -404.335981 -404.335037 -404.381481  36.707 -2049.823409 -2063.090832 -2075.538728 -1902.470491
60151    gdb_60152               CC(C)OC1CC(=O)C1       4.31539    0.750750    0.734170   3.1672   80.57 -0.2402 -0.0193  0.2209  1631.2134  0.178985 -424.235826 -424.225821 -424.224877 -424.271771  36.549 -1992.961054 -2005.346827 -2017.201727 -1852.634981
60152    gdb_60153               CC(O)CC1CC(=N)O1       4.10935    0.765990    0.754560   3.6248   77.67 -0.2573  0.0313  0.2887  1592.4619  0.169612 -440.290707 -440.281153 -440.280209 -440.325790  35.220 -1878.795204 -1890.574803 -1901.836707 -1744.305593
60153    gdb_60154               CC(O)CC1CC(=O)C1       4.46122    0.760600    0.680490   4.4965   80.10 -0.2320 -0.0094  0.2226  1656.6325  0.179859 -424.239112 -424.229186 -424.228242 -424.274719  36.601 -1995.023048 -2007.458394 -2019.313294 -1854.484878
60154    gdb_60155               CC(O)CC1CC(=O)N1       4.23806    0.734500    0.727660   4.4314   76.81 -0.2450  0.0366  0.2815  1624.7514  0.169644 -440.312098 -440.302381 -440.301437 -440.347387  35.710 -1892.218249 -1903.895564 -1915.157468 -1757.857904
60155    gdb_60156               CC(O)CC1CC(=O)O1       4.14450    0.769790    0.758110   3.9699   72.65 -0.2705  0.0153  0.2858  1560.3703  0.157569 -460.196556 -460.187130 -460.186186 -460.231524  34.270 -1831.985543 -1842.956910 -1853.625818 -1704.161332
60156    gdb_60157               CC(O)CN1CC(=O)C1       4.80977    0.734140    0.726630   1.8431   77.48 -0.2453 -0.0322  0.2131  1609.3322  0.168709 -440.274407 -440.264898 -440.263954 -440.309360  34.974 -1868.566807 -1880.374644 -1891.636548 -1733.995620
60157    gdb_60158                CC(C)CC1CC(C)C1       3.85418    0.710520    0.647990   0.1936   97.20 -0.2760  0.0823  0.3583  1897.5073  0.250948 -353.564539 -353.553606 -353.552662 -353.601053  41.154 -2471.555266 -2488.691281 -2504.104157 -2291.985408
60158    gdb_60159                CC(C)CC1CC(C)O1       3.43374    0.811420    0.738470   1.5725   90.13 -0.2410  0.0873  0.3284  1700.3997  0.227241 -389.494236 -389.483598 -389.482654 -389.530649  39.451 -2291.106268 -2306.649665 -2320.876549 -2124.587969
60159    gdb_60160                CC(C)CC1CC(O)C1       3.92425    0.710900    0.647710   1.4367   89.87 -0.2524  0.0770  0.3294  1829.6077  0.227467 -389.488952 -389.478288 -389.477344 -389.525226  39.954 -2287.790510 -2303.317593 -2317.544477 -2121.184988
60160    gdb_60161                CC(C)OC1CC(C)C1       4.00143    0.758730    0.690060   0.9783   91.00 -0.2396  0.0814  0.3210  1778.0462  0.226797 -389.490399 -389.479721 -389.478776 -389.526809  39.779 -2288.698515 -2304.216813 -2318.443070 -2122.178335
60161    gdb_60162                CC(C)OC1CC(O)C1       2.92247    1.014170    0.880120   2.5208   82.78 -0.2469  0.0736  0.3205  1443.8185  0.203732 -425.413386 -425.403293 -425.402349 -425.448917  38.065 -2104.038932 -2118.146589 -2131.187481 -1950.082109
60162    gdb_60163                CC(C)OC1CN(C1)C       4.05102    0.773320    0.737900   1.5041   88.16 -0.2060  0.0819  0.2879  1704.4740  0.214994 -405.520500 -405.509913 -405.508969 -405.556678  38.700 -2158.982993 -2173.669213 -2187.303101 -1998.694604
60163    gdb_60164                CC(O)CC1CC(C)C1       3.98856    0.728180    0.665500   1.2578   90.07 -0.2558  0.0717  0.3275  1815.1033  0.227436 -389.492057 -389.481408 -389.480464 -389.528070  39.958 -2289.738925 -2305.275421 -2319.502305 -2122.969624
60164    gdb_60165                CC(O)CC1CC(C)O1       3.58430    0.772940    0.738580   2.5513   82.98 -0.2378  0.0723  0.3101  1682.6879  0.203650 -425.420661 -425.410240 -425.409295 -425.456851  38.312 -2108.604060 -2122.505894 -2135.546159 -1955.060765
60165    gdb_60166                CC(O)CC1CC(O)C1       4.05652    0.729650    0.666470   1.8569   82.76 -0.2501  0.0702  0.3203  1746.1173  0.203992 -425.416568 -425.406209 -425.405265 -425.452283  38.733 -2106.035666 -2119.976406 -2133.017298 -1952.194304
60166    gdb_60167                CC(O)CN1CC(O)C1       4.01465    0.776360    0.737240   1.8436   80.00 -0.2348  0.0696  0.3043  1623.8012  0.193039 -441.454873 -441.444951 -441.444007 -441.490133  36.963 -1981.468227 -1994.794008 -2007.241904 -1833.718722
60167    gdb_60168                CC(C)CC1CC1(C)C       3.10026    0.785580    0.708050   0.0518   97.49 -0.2541  0.0826  0.3367  1796.2912  0.249799 -353.564133 -353.552704 -353.551760 -353.600657  43.043 -2471.300497 -2488.125268 -2503.538144 -2291.736914
60168    gdb_60169                CC(C)CC1CC1(C)O       3.21040    0.782320    0.724650   1.2085   89.95 -0.2448  0.0784  0.3232  1723.8897  0.226015 -389.489101 -389.477971 -389.477026 -389.525182  41.932 -2287.884009 -2303.118672 -2317.344929 -2121.157378
60169    gdb_60170                CC(C)CC1OC1(C)C       3.31077    0.813540    0.721200   1.5902   90.40 -0.2540  0.0823  0.3362  1727.3920  0.225489 -389.495811 -389.484476 -389.483532 -389.532703  41.642 -2292.094594 -2307.200618 -2321.427502 -2125.876873
60170    gdb_60171                CC(C)OC1CC1(C)C       3.15773    0.869140    0.805080   0.9308   90.97 -0.2310  0.0898  0.3208  1621.7311  0.225353 -389.486879 -389.475674 -389.474729 -389.523109  41.751 -2286.489684 -2301.677284 -2315.903541 -2119.856551
60171    gdb_60172                CC(C)OC1CC1(C)O       2.88193    0.978050    0.893760   0.5602   83.28 -0.2293  0.0794  0.3088  1455.8175  0.201705 -425.411362 -425.400512 -425.399568 -425.447111  40.579 -2102.768854 -2116.401487 -2129.442379 -1948.948828
60172    gdb_60173                CC(O)CC1CC1(C)C       3.28864    0.785600    0.731780   1.4017   90.11 -0.2474  0.0718  0.3191  1720.3506  0.225976 -389.489886 -389.478593 -389.477648 -389.526553  41.976 -2288.376603 -2303.508983 -2317.735239 -2122.017692
60173    gdb_60174                CC(O)CC1CC1(C)O       3.36462    0.784220    0.731240   2.1225   82.83 -0.2422  0.0684  0.3106  1666.6439  0.202194 -425.414757 -425.403739 -425.402795 -425.451161  40.886 -2104.899247 -2118.426458 -2131.467350 -1951.490239
60174    gdb_60175                CC(O)CC1NC1(C)C       3.45785    0.886230    0.855440   3.3209   86.73 -0.2377  0.0654  0.3032  1528.8427  0.216363 -405.541216 -405.530832 -405.529888 -405.576168  39.707 -2171.982469 -2186.796074 -2200.429962 -2010.924754
60175    gdb_60176                CC(O)CC1OC1(C)C       2.90839    0.840710    0.787110   1.5825   82.50 -0.2486  0.0663  0.3149  1615.0176  0.201912 -425.421981 -425.410931 -425.409986 -425.458552  40.472 -2109.432372 -2122.939503 -2135.979768 -1956.128158
60176    gdb_60177                CC(O)CN1CC1(C)C       3.28640    0.848000    0.771400   2.1985   87.21 -0.2276  0.0821  0.3097  1625.4880  0.214632 -405.529390 -405.518478 -405.517534 -405.565648  40.669 -2164.561548 -2179.043828 -2192.677716 -2004.323359
60177    gdb_60178                 CC(C)CC1CC1C#C       2.79110    0.880120    0.750050   0.9010   92.61 -0.2391  0.0512  0.2902  1619.9596  0.203285 -351.120582 -351.110060 -351.109116 -351.156434  39.462 -2193.653492 -2207.493203 -2220.534095 -2040.410147
60178    gdb_60179                 CC(C)CC1CC1C#N       2.91242    0.860790    0.731050   4.2332   87.49 -0.2839  0.0311  0.3150  1618.5558  0.193235 -367.229484 -367.219328 -367.218384 -367.265312  37.239 -2113.386306 -2126.566505 -2139.014401 -1966.505274
60179    gdb_60180                 CC(C)CC1NC1C#C       2.99056    0.860970    0.730370   1.5444   89.60 -0.2446  0.0375  0.2821  1627.1305  0.192042 -367.160093 -367.149709 -367.148764 -367.196083  38.497 -2069.842829 -2082.879956 -2095.327225 -1923.063454
60180    gdb_60181                 CC(C)CC1NC1C#N       3.02680    0.860200    0.732310   4.7051   84.24 -0.2743  0.0165  0.2908  1597.7777  0.181739 -383.266920 -383.256886 -383.255942 -383.302801  36.418 -1988.273562 -2000.641137 -2012.496037 -1847.803162
60181    gdb_60182                 CC(C)CC1OC1C#C       3.04233    0.878630    0.741250   1.5742   85.78 -0.2593  0.0209  0.2802  1590.0875  0.179220 -387.042602 -387.032304 -387.031360 -387.078574  37.723 -2008.387108 -2020.589648 -2032.444548 -1868.334001
60182    gdb_60183                 CC(C)CC1OC1C#N       2.95972    0.889120    0.786430   3.7479   80.38 -0.2961 -0.0025  0.2936  1522.6214  0.168825 -403.147655 -403.137739 -403.136795 -403.183208  35.709 -1925.704639 -1937.257707 -1948.519611 -1791.765981
60183    gdb_60184                 CC(C)CN1CC1C#C       2.95421    0.891440    0.766300   0.8622   90.14 -0.2287  0.0342  0.2629  1579.8557  0.191372 -367.154494 -367.144101 -367.143157 -367.190262  38.499 -2066.329406 -2079.360886 -2091.808782 -1919.410724
60184    gdb_60185                 CC(C)CN1CC1C#N       2.92871    0.929310    0.779010   3.2132   84.38 -0.2553  0.0131  0.2685  1520.9855  0.181189 -383.259999 -383.249999 -383.249055 -383.295500  36.381 -1983.930572 -1996.319482 -2008.174382 -1843.221719
60185    gdb_60186                 CC(C)OC1CC1C#C       2.38499    1.161170    0.926890   1.3503   85.82 -0.2278  0.0496  0.2775  1368.8918  0.178898 -387.040529 -387.030282 -387.029338 -387.076060  38.139 -2007.086281 -2019.320824 -2031.175724 -1866.756444
60186    gdb_60187                 CC(C)OC1CC1C#N       2.76905    0.995750    0.835820   5.2140   81.14 -0.2598  0.0345  0.2943  1447.3053  0.168633 -403.147623 -403.137687 -403.136743 -403.183367  35.949 -1925.684559 -1937.225077 -1948.486981 -1791.865755
60187    gdb_60188                 CC(O)CC1CC1C#C       2.87405    0.897070    0.780470   2.1195   85.95 -0.2353  0.0546  0.2898  1541.9587  0.179723 -387.046645 -387.036358 -387.035414 -387.082321  38.290 -2010.924127 -2023.133569 -2034.988469 -1870.685278
60188    gdb_60189                 CC(O)CC1CC1C#N       2.90296    0.895310    0.782530   3.1684   80.19 -0.2685  0.0317  0.3002  1511.5333  0.169665 -403.155601 -403.145737 -403.144792 -403.191091  36.048 -1930.690826 -1942.276524 -1953.537801 -1796.712634
60189    gdb_60190                 CC(O)CC1NC1C#C       2.87175    0.934200    0.854070   3.2011   82.47 -0.2451  0.0258  0.2709  1452.3245  0.169240 -403.089930 -403.080212 -403.079268 -403.124862  36.523 -1889.481682 -1901.158997 -1912.420901 -1755.153341
60190    gdb_60191                 CC(O)CC1NC1C#N       2.94753    0.922720    0.845710   5.1974   77.25 -0.2578  0.0043  0.2621  1435.7733  0.158857 -419.194994 -419.185594 -419.184650 -419.229740  34.594 -1806.806116 -1817.793799 -1828.462707 -1678.738432
60191    gdb_60192                 CC(O)CC1OC1C#C       2.55674    0.975540    0.801120   1.8313   77.64 -0.2560  0.0207  0.2767  1467.4725  0.155675 -422.969129 -422.959111 -422.958167 -423.004960  36.546 -1825.948906 -1836.549416 -1847.218324 -1698.922259
60192    gdb_60193                 CC(O)CC1OC1C#N       2.59934    0.978720    0.807410   3.4804   72.59 -0.2777 -0.0023  0.2755  1435.9141  0.145352 -439.073934 -439.064281 -439.063337 -439.109475  34.491 -1743.110815 -1753.051186 -1763.127098 -1622.279565
60193    gdb_60194                 CC(O)CN1CC1C#C       2.98612    0.928470    0.803870   1.7782   82.70 -0.2277  0.0345  0.2622  1483.6619  0.167910 -403.079304 -403.069239 -403.068294 -403.114534  37.300 -1882.813772 -1894.273341 -1905.534617 -1748.672428
60194    gdb_60195                 CC(O)CN1CC1C#N       2.46194    1.282630    1.043380   2.6679   76.29 -0.2441  0.0079  0.2520  1219.8720  0.158216 -419.183533 -419.174089 -419.173145 -419.217752  34.883 -1799.614236 -1810.574308 -1821.243216 -1671.215854
60195    gdb_60196                 CN(C)CC1OC1C#N       3.16753    0.899310    0.797010   3.2863   77.80 -0.2252 -0.0045  0.2208  1480.6125  0.157401 -419.176116 -419.166394 -419.165450 -419.211486  34.552 -1794.960002 -1805.745626 -1816.414534 -1667.283883
60196    gdb_60197                 CC(C)CC1CC1C=O       3.22181    0.758300    0.663110   3.4092   88.21 -0.2439 -0.0155  0.2284  1756.1118  0.203573 -388.299930 -388.289491 -388.288546 -388.336022  38.190 -2169.520124 -2183.411290 -2196.451555 -2016.171357
60197    gdb_60198                 CC(C)CC1CN1C=O       2.73940    0.895810    0.788270   3.6636   84.41 -0.2486  0.0043  0.2530  1561.2123  0.192425 -404.351840 -404.341643 -404.340699 -404.387725  36.918 -2053.489945 -2066.643788 -2079.091684 -1906.388657
60198    gdb_60199                 CC(C)CC1NC1C=O       3.28043    0.767660    0.675630   3.2560   84.62 -0.2474 -0.0256  0.2218  1719.2867  0.192075 -404.340259 -404.329914 -404.328970 -404.376483  37.414 -2046.222763 -2059.283735 -2071.731631 -1899.334201
60199    gdb_60200                 CC(C)CC1OC1C=O       3.42919    0.751770    0.677090   2.7841   81.12 -0.2591 -0.0403  0.2189  1714.3494  0.179210 -424.220847 -424.210559 -424.209615 -424.257452  36.674 -1983.561597 -1995.769784 -2007.624684 -1843.649680
60200    gdb_60201                 CC(C)CN1CC1C=O       3.34307    0.751540    0.699620   2.9432   86.16 -0.2394 -0.0297  0.2097  1709.6817  0.191524 -404.332265 -404.321950 -404.321006 -404.368213  37.338 -2041.206456 -2054.286253 -2066.734149 -1894.144702
60201    gdb_60202                 CC(C)OC1CC1C=O       2.46906    1.076470    0.843570   3.2273   81.12 -0.2375 -0.0138  0.2236  1433.1661  0.179151 -424.222070 -424.211928 -424.210984 -424.257848  36.852 -1984.329040 -1996.628844 -2008.483744 -1843.898173
60202    gdb_60203                 CC(O)CC1CC1C=O       3.39031    0.763330    0.680030   4.4830   81.53 -0.2402 -0.0118  0.2284  1685.2062  0.179946 -424.226080 -424.215849 -424.214905 -424.262152  37.029 -1986.845351 -1999.089307 -2010.944207 -1846.598972
60203    gdb_60204                 CC(O)CC1CN1C=O       2.89063    0.883830    0.780280   4.1784   77.40 -0.2487  0.0037  0.2524  1521.2720  0.168820 -440.278362 -440.268411 -440.267467 -440.314022  35.738 -1871.048605 -1882.579083 -1893.840987 -1736.921067
60204    gdb_60205                 CC(O)CC1NC1C=O       3.33953    0.802690    0.753710   3.1396   77.61 -0.2538 -0.0376  0.2162  1573.3268  0.169334 -440.268932 -440.259215 -440.258271 -440.304481  35.470 -1865.131196 -1876.808510 -1888.070415 -1730.934003
60205    gdb_60206                 CC(O)CC1OC1C=O       2.66873    0.983970    0.831740   2.1747   72.84 -0.2591 -0.0436  0.2156  1427.4884  0.155903 -460.146146 -460.136280 -460.135335 -460.181792  35.208 -1800.352814 -1811.048077 -1821.716358 -1672.954054
60206    gdb_60207                 CC(O)CN1CC1C=O       2.84205    0.953130    0.858570   3.4952   77.86 -0.2311 -0.0267  0.2044  1430.1279  0.168372 -440.252533 -440.242629 -440.241685 -440.287743  36.060 -1854.840675 -1866.400646 -1877.662550 -1720.430758
60207    gdb_60208                CC(C)CC1CC2CC12       3.58771    0.876770    0.784370   0.3216   92.53 -0.2492  0.0828  0.3321  1590.9026  0.228824 -352.334858 -352.325094 -352.324150 -352.369756  37.725 -2327.770991 -2343.863459 -2358.090343 -2160.558040
60208    gdb_60209                CC(C)CC1CC2OC12       3.63511    0.892710    0.798100   1.8172   85.34 -0.2485  0.0809  0.3294  1529.4338  0.204506 -388.258220 -388.248665 -388.247720 -388.293037  36.248 -2143.346723 -2157.792608 -2170.832873 -1989.197882
60209    gdb_60210                CC(C)CC1OC2CC12       3.74021    0.914840    0.830120   1.6222   85.80 -0.2332  0.0843  0.3175  1502.5925  0.204704 -388.254917 -388.245429 -388.244485 -388.289697  36.231 -2141.274061 -2155.761989 -2168.802881 -1987.102002
60210    gdb_60211                CC(C)OC1CC2CC12       3.61275    0.966370    0.852220   1.0137   86.51 -0.2404  0.0820  0.3224  1466.7725  0.204573 -388.262035 -388.252472 -388.251527 -388.296987  36.329 -2145.740670 -2160.181535 -2173.221799 -1991.676543
60211    gdb_60212                CC(C)OC1CC2NC12       3.70969    0.958110    0.845620   2.0836   83.41 -0.2246  0.0776  0.3022  1454.8844  0.193013 -404.296951 -404.287505 -404.286561 -404.331858  35.605 -2019.046603 -2032.671706 -2045.119602 -1871.331612
60212    gdb_60213                CC(C)OC1CC2OC12       3.74918    0.960780    0.847450   2.6919   79.44 -0.2410  0.0767  0.3177  1431.4167  0.180147 -424.180711 -424.171349 -424.170405 -424.215604  34.874 -1958.375895 -1971.165156 -1983.020056 -1817.389683
60213    gdb_60214                CC(C)OC1CN2CC12       3.74396    0.958560    0.851510   1.8543   82.65 -0.2327  0.0711  0.3037  1445.4901  0.193092 -404.298454 -404.289050 -404.288106 -404.333223  35.341 -2019.989749 -2033.641207 -2046.089103 -1872.188162
60214    gdb_60215                CC(O)CC1CC2CC12       3.75066    0.890780    0.804430   1.2228   85.52 -0.2484  0.0711  0.3195  1521.6039  0.205195 -388.262413 -388.252860 -388.251916 -388.297100  36.599 -2145.977869 -2160.425008 -2173.465900 -1991.747451
60215    gdb_60216                CC(O)CC1CC2CN12       3.52133    0.915200    0.863210   1.2307   82.15 -0.2251  0.0716  0.2966  1458.6411  0.193682 -404.301273 -404.291856 -404.290911 -404.335865  35.740 -2021.758697 -2035.401998 -2047.849266 -1873.846040
60216    gdb_60217                CC(O)CC1CC2NC12       3.74660    0.907400    0.820650   1.6507   82.28 -0.2243  0.0758  0.3002  1480.9847  0.193835 -404.301900 -404.292503 -404.291559 -404.336544  35.793 -2022.152145 -2035.807996 -2048.255892 -1874.272119
60217    gdb_60218                CC(O)CC1CC2OC12       3.77516    0.912120    0.825160   0.9706   78.31 -0.2487  0.0706  0.3193  1454.3572  0.180945 -424.186149 -424.176829 -424.175884 -424.220820  35.075 -1961.788289 -1974.603906 -1986.458178 -1820.662770
60218    gdb_60219                CC(O)CC1CN2CC12       3.89765    0.887960    0.807780   2.7354   81.60 -0.2272  0.0641  0.2913  1495.0017  0.193725 -404.300031 -404.290638 -404.289693 -404.334612  35.599 -2020.979331 -2034.637692 -2047.084960 -1873.059772
60219    gdb_60220                CC(O)CC1OC2CC12       3.87086    0.970080    0.898230   3.2810   78.77 -0.2471  0.0712  0.3183  1384.5210  0.181888 -424.185812 -424.176925 -424.175981 -424.219635  34.388 -1961.576819 -1974.664146 -1986.519046 -1819.919172
60220    gdb_60221                 CC(C)CC1CC=CC1       3.63522    0.795430    0.768910   0.1270   93.95 -0.2335  0.0313  0.2648  1658.0413  0.229081 -352.381013 -352.371010 -352.370066 -352.416458  37.906 -2356.733669 -2372.676162 -2386.903046 -2189.863965
60221    gdb_60222                 CC(C)CC1CN=CO1       3.77696    0.911740    0.782640   1.7996   82.62 -0.2459  0.0255  0.2714  1515.9013  0.194309 -404.375547 -404.365945 -404.365001 -404.411046  35.087 -2068.366300 -2081.893512 -2094.341408 -1921.022795
60222    gdb_60223                 CC(C)OC1CC=CC1       3.39350    0.930940    0.867490   1.0333   87.57 -0.2356  0.0322  0.2678  1483.4735  0.204666 -388.305030 -388.295225 -388.294280 -388.340566  36.592 -2172.720420 -2187.009427 -2200.049692 -2019.022758
60223    gdb_60224                 CC(C)OC1CN=CO1       3.72813    1.014840    0.863880   2.4157   76.34 -0.2549  0.0239  0.2788  1382.5730  0.170299 -440.307382 -440.298164 -440.297220 -440.342306  33.579 -1889.258917 -1901.249359 -1912.511263 -1754.669531
60224    gdb_60225                 CC(O)CC1CC=CC1       3.88125    0.863200    0.738570   1.4017   86.98 -0.2319  0.0320  0.2639  1587.6961  0.205458 -388.307651 -388.297913 -388.296968 -388.342781  36.766 -2174.365121 -2188.696171 -2201.736436 -2020.412690
60225    gdb_60226                 CC(O)CC1CN=CO1       3.90410    0.845430    0.834490   2.4762   75.44 -0.2440  0.0267  0.2707  1472.9809  0.170908 -440.302873 -440.293599 -440.292654 -440.337810  33.821 -1886.429478 -1898.384780 -1909.646056 -1751.848251
60226    gdb_60227                 CC(C)CC1CCC1=O       2.96895    0.968560    0.770480   2.6348   86.94 -0.2389 -0.0185  0.2204  1552.6535  0.203823 -388.311975 -388.301763 -388.300819 -388.348215  37.608 -2177.078470 -2191.112081 -2204.152973 -2023.822574
60227    gdb_60228                 CC(C)CC1CNC1=O       2.85190    0.941870    0.860900   3.3284   83.29 -0.2442  0.0361  0.2802  1483.0505  0.193462 -404.382944 -404.372837 -404.371893 -404.418693  36.775 -2073.007984 -2086.218304 -2098.666200 -1925.821356
60228    gdb_60229                 CC(C)CC1COC1=N       3.00186    0.979750    0.778800   2.3956   83.73 -0.2624  0.0260  0.2883  1512.0418  0.193508 -404.357502 -404.347676 -404.346731 -404.392933  36.199 -2057.042900 -2070.429550 -2082.876819 -1909.656724
60229    gdb_60230                 CC(C)CC1COC1=O       2.92824    0.929450    0.856660   3.7970   78.55 -0.2701  0.0102  0.2803  1470.1545  0.181611 -424.263582 -424.253883 -424.252939 -424.298973  35.165 -2010.378194 -2022.955984 -2034.810884 -1869.704481
60230    gdb_60231                 CC(C)CC1NCC1=O       3.10249    0.838430    0.782470   2.5617   83.92 -0.2414 -0.0228  0.2186  1589.8549  0.192523 -404.350662 -404.340570 -404.339626 -404.386568  36.847 -2052.750739 -2065.970471 -2078.418367 -1905.662629
60231    gdb_60232                 CC(C)CC1OCC1=O       3.18621    0.919490    0.752980   1.0522   80.33 -0.2560 -0.0317  0.2243  1543.2587  0.179897 -424.231250 -424.221341 -424.220397 -424.266800  35.892 -1990.089573 -2002.535586 -2014.390486 -1849.515634
60232    gdb_60233                 CC(C)CN1CCC1=O       2.94233    0.969700    0.817340   3.4941   84.64 -0.2386  0.0367  0.2752  1502.0553  0.193390 -404.382728 -404.372668 -404.371724 -404.418759  36.355 -2072.872443 -2086.112255 -2098.560151 -1925.862772
60233    gdb_60234                 CC(C)NC1COC1=N       3.03138    1.033470    0.811440   2.9223   80.96 -0.2316  0.0235  0.2551  1447.7408  0.182059 -420.395199 -420.385538 -420.384594 -420.430339  35.617 -1932.093936 -1944.694944 -1956.549844 -1790.902528
60234    gdb_60235                 CC(C)NC1COC1=O       3.27819    0.921350    0.754150   4.6393   76.17 -0.2353  0.0059  0.2412  1516.0813  0.169756 -440.301591 -440.291989 -440.291045 -440.336736  34.954 -1885.625012 -1897.374490 -1908.636394 -1751.174306
60235    gdb_60236                 CC(C)OC1CCC1=O       2.91417    0.991950    0.881520   2.0991   80.39 -0.2245 -0.0235  0.2010  1440.6103  0.179551 -424.232985 -424.222946 -424.222002 -424.268977  36.345 -1991.178301 -2003.542738 -2015.397638 -1850.881721
60236    gdb_60237                 CC(C)OC1CNC1=O       2.99512    1.086330    0.838220   2.8891   77.40 -0.2324  0.0247  0.2570  1397.2720  0.169284 -440.303193 -440.293439 -440.292495 -440.338369  35.334 -1886.630281 -1898.284378 -1909.546283 -1752.199028
60237    gdb_60238                 CC(C)OC1COC1=N       3.05574    1.062430    0.828120   1.9558   77.59 -0.2562  0.0151  0.2713  1411.0117  0.169204 -440.278469 -440.268900 -440.267956 -440.313569  34.859 -1871.115749 -1882.885935 -1894.147839 -1736.636805
60238    gdb_60239                 CC(C)OC1COC1=O       3.09030    1.068680    0.834650   3.6083   72.59 -0.2541 -0.0020  0.2521  1384.5065  0.157231 -460.182663 -460.173245 -460.172301 -460.217660  33.834 -1823.267560 -1834.243948 -1844.912856 -1695.461547
60239    gdb_60240                 CC(O)CC1CCC1=O       3.00189    0.921360    0.839590   3.3593   79.82 -0.2362 -0.0150  0.2213  1484.7863  0.180309 -424.240273 -424.230342 -424.229398 -424.275771  36.421 -1995.751586 -2008.183795 -2020.038695 -1855.145017
60240    gdb_60241                 CC(O)CC1CNC1=O       2.98088    0.952620    0.863930   2.3019   76.38 -0.2425  0.0389  0.2814  1428.0440  0.169871 -440.310505 -440.300619 -440.299675 -440.345915  35.663 -1891.218627 -1902.789893 -1914.051797 -1756.934211
60241    gdb_60242                 CC(O)CC1COC1=N       3.03992    0.933970    0.852990   1.5546   76.62 -0.2598  0.0308  0.2906  1440.4533  0.169971 -440.286561 -440.276914 -440.275969 -440.321689  35.110 -1876.193552 -1887.914792 -1899.176069 -1741.732178
60242    gdb_60243                 CC(O)CC1COC1=O       3.07109    0.939040    0.859150   3.2816   71.70 -0.2676  0.0134  0.2809  1415.6224  0.157986 -460.191386 -460.181908 -460.180963 -460.226467  34.050 -1828.741321 -1839.680058 -1850.348338 -1700.988019
60243    gdb_60244                 CC(O)CC1NCC1=O       3.30515    0.942680    0.783740   2.4945   77.04 -0.2502 -0.0354  0.2148  1470.6690  0.169848 -440.280690 -440.271289 -440.270345 -440.315518  34.740 -1872.509446 -1884.385054 -1895.646958 -1737.859820
60244    gdb_60245                 CC(O)CC1OCC1=O       3.40984    0.947530    0.789310   0.9802   73.36 -0.2579 -0.0412  0.2167  1446.2386  0.156925 -460.160513 -460.151146 -460.150202 -460.195254  34.200 -1809.368236 -1820.376626 -1831.045534 -1681.401580
60245    gdb_60246                 CC(O)CN1CCC1=O       3.26022    1.084030    0.855090   4.5366   77.74 -0.2480  0.0222  0.2701  1377.3443  0.170793 -440.315244 -440.305965 -440.305020 -440.349891  34.036 -1894.192392 -1906.144556 -1917.405833 -1759.429187
60246    gdb_60247                  CC(C)CC1CCC1C       2.88813    0.880130    0.742760   0.1661   96.19 -0.2747  0.0792  0.3538  1693.4257  0.251280 -353.560697 -353.549856 -353.548912 -353.596817  41.029 -2469.144376 -2486.338123 -2501.750999 -2289.327280
60247    gdb_60248                  CC(C)CC1CCC1O       2.71237    0.932540    0.760030   1.3716   88.79 -0.2529  0.0762  0.3291  1609.5948  0.228086 -389.487365 -389.476909 -389.475965 -389.522924  39.657 -2286.794653 -2302.452258 -2316.679142 -2119.740462
60248    gdb_60249                  CC(C)CC1COC1C       2.86183    0.842320    0.783280   1.7891   89.00 -0.2390  0.0767  0.3157  1647.2725  0.227333 -389.485796 -389.475013 -389.474069 -389.522519  39.387 -2285.810092 -2301.262501 -2315.489385 -2119.486321
60249    gdb_60250                  CC(C)CC1OCC1C       2.87412    0.881150    0.794940   1.6051   89.48 -0.2392  0.0814  0.3206  1625.9062  0.227427 -389.486352 -389.475541 -389.474597 -389.523672  39.335 -2286.158987 -2301.593825 -2315.820709 -2120.209839
60250    gdb_60251                  CC(C)CC1OCC1O       2.89127    0.961640    0.784590   2.4744   82.62 -0.2442  0.0619  0.3060  1541.0167  0.203606 -425.410243 -425.399643 -425.398699 -425.446999  38.247 -2102.066671 -2115.856182 -2128.897074 -1948.878547
60251    gdb_60252                  CC(C)OC1CCC1C       2.88752    0.925610    0.851850   0.9620   89.80 -0.2389  0.0788  0.3176  1558.3065  0.227016 -389.488127 -389.477414 -389.476470 -389.524443  39.724 -2287.272815 -2302.769150 -2316.996034 -2120.693648
60252    gdb_60253                  CC(C)OC1CCC1O       2.96759    1.019260    0.857870   2.2244   82.79 -0.2485  0.0667  0.3152  1460.9602  0.203729 -425.415377 -425.405087 -425.404143 -425.451508  38.133 -2105.288302 -2119.272341 -2132.313233 -1951.707985
60253    gdb_60254                  CC(C)OC1COC1C       2.89271    0.929760    0.873700   2.2821   82.65 -0.2431  0.0727  0.3158  1501.3448  0.202924 -425.410391 -425.399784 -425.398840 -425.447281  38.066 -2102.159543 -2115.944660 -2128.985552 -1949.055504
60254    gdb_60255                  CC(O)CC1CCC1C       3.00746    0.895670    0.759320   1.3504   89.10 -0.2556  0.0701  0.3257  1621.8310  0.227657 -389.488354 -389.477743 -389.476799 -389.524243  39.875 -2287.415260 -2302.975600 -2317.202484 -2120.568147
60255    gdb_60256                  CC(O)CC1CCC1O       2.81667    0.950890    0.776420   1.6185   82.08 -0.2529  0.0716  0.3244  1540.8873  0.204047 -425.413911 -425.403475 -425.402531 -425.449871  38.768 -2104.368374 -2118.260796 -2131.301688 -1950.680752
60256    gdb_60257                  CC(O)CC1COC1C       3.06282    0.912990    0.761520   2.5464   81.74 -0.2367  0.0628  0.2995  1566.8356  0.203962 -425.412991 -425.402572 -425.401628 -425.449158  38.104 -2103.791066 -2117.694155 -2130.735047 -1950.233339
60257    gdb_60258                  CC(O)CC1OCC1C       2.95416    0.979490    0.815620   3.4530   82.25 -0.2454  0.0698  0.3153  1506.4869  0.204898 -425.417354 -425.407314 -425.406370 -425.452678  37.389 -2106.528888 -2120.669803 -2133.710695 -1952.442170
60258    gdb_60259                  CC(O)CC1OCC1O       2.99529    1.001690    0.831790   4.2661   75.45 -0.2438  0.0514  0.2952  1437.7812  0.180991 -461.340987 -461.331092 -461.330148 -461.376233  36.366 -1922.274675 -1934.728846 -1946.583746 -1781.253950
60259    gdb_60260                 CC(C)CC1CCC=C1       3.63985    0.780480    0.764700   0.1032   95.25 -0.2335  0.0292  0.2627  1685.1639  0.229082 -352.380847 -352.370772 -352.369828 -352.416653  37.965 -2356.629502 -2372.526815 -2386.753699 -2189.986330
60260    gdb_60261                 CC(C)CC1COC=N1       3.80584    0.885450    0.760340   1.4198   83.28 -0.2474  0.0219  0.2693  1545.9559  0.194494 -404.372671 -404.363088 -404.362144 -404.408062  35.016 -2066.561585 -2080.100719 -2092.548615 -1919.150308
60261    gdb_60262                 CC(C)CC1OCC=C1       3.68335    0.915410    0.780380   1.5247   88.43 -0.2304  0.0175  0.2479  1544.7958  0.204825 -388.302982 -388.293123 -388.292179 -388.338588  36.446 -2171.435281 -2185.690403 -2198.731295 -2017.781545
60262    gdb_60263                 CC(C)OC1CCC=C1       3.72058    0.865800    0.801260   0.9579   88.93 -0.2384  0.0242  0.2626  1567.3559  0.204933 -388.304695 -388.294852 -388.293908 -388.340284  36.589 -2172.510204 -2186.775366 -2199.816258 -2018.845800
60263    gdb_60264                 CC(C)OC1OCC=C1       3.64276    1.012000    0.856160   0.8902   81.55 -0.2504  0.0107  0.2611  1416.1224  0.181117 -424.234814 -424.225366 -424.224422 -424.269831  34.825 -1992.326015 -2005.061310 -2016.916210 -1851.417614
60264    gdb_60265                 CC(O)CC1CCC=C1       3.83119    0.787090    0.765950   1.4135   88.09 -0.2323  0.0297  0.2620  1629.0605  0.205606 -388.307964 -388.298179 -388.297235 -388.343232  36.759 -2174.561531 -2188.863089 -2201.903981 -2020.695697
60265    gdb_60266                 CC(O)CC1COC=N1       3.97997    0.819960    0.805840   2.4956   75.96 -0.2442  0.0238  0.2681  1505.1475  0.170985 -440.300390 -440.291076 -440.290132 -440.335383  33.835 -1884.871374 -1896.801575 -1908.063479 -1750.325286
60266    gdb_60267                 CC(O)CC1OCC=C1       3.82123    0.964080    0.825470   3.2288   81.26 -0.2408  0.0084  0.2492  1439.2102  0.182102 -424.234452 -424.225245 -424.224301 -424.268908  34.589 -1992.098857 -2004.985381 -2016.840281 -1850.838423
60267    gdb_60268                  CC(C)CC1CCCC1       3.44856    0.766970    0.736890   0.0890   95.95 -0.2940  0.0771  0.3710  1755.8340  0.253107 -353.588002 -353.577483 -353.576539 -353.624575  39.436 -2486.278509 -2503.674314 -2519.087190 -2306.745674
60268    gdb_60269                  CC(C)CC1CCCO1       3.66411    0.857140    0.731010   1.5895   89.84 -0.2418  0.0838  0.3256  1660.6431  0.228946 -389.512666 -389.502278 -389.501333 -389.550562  37.896 -2302.671258 -2318.371534 -2332.597790 -2137.083556
60269    gdb_60270                  CC(C)CC1CCOC1       3.59222    0.774490    0.744770   1.6927   88.91 -0.2376  0.0738  0.3115  1692.2318  0.229155 -389.507344 -389.497026 -389.496082 -389.543633  37.818 -2299.331655 -2315.075856 -2329.302740 -2132.735546
60270    gdb_60271                  CC(C)CC1COCO1       3.77596    0.864260    0.746010   1.2194   82.02 -0.2523  0.0851  0.3374  1588.4573  0.205241 -425.434602 -425.424600 -425.423656 -425.470883  36.161 -2117.352163 -2131.516924 -2144.557816 -1963.865972
60271    gdb_60272                  CC(C)CC1OCCO1       3.69287    0.829280    0.804610   1.0556   82.69 -0.2516  0.0873  0.3389  1585.8451  0.205157 -425.438541 -425.428465 -425.427521 -425.474924  36.235 -2119.823921 -2133.942246 -2146.983138 -1966.401735
60272    gdb_60273                  CC(C)OC1CCCC1       3.59023    0.864800    0.743350   0.9593   89.74 -0.2376  0.0778  0.3153  1647.7986  0.228574 -389.511510 -389.501089 -389.500145 -389.548820  38.252 -2301.945858 -2317.625425 -2331.852309 -2135.990435
60273    gdb_60274                  CC(C)OC1CCCO1       3.43218    0.991140    0.845300   0.7114   82.60 -0.2523  0.0884  0.3407  1470.5737  0.205408 -425.446156 -425.436329 -425.435385 -425.481927  36.219 -2124.602402 -2138.876977 -2151.917869 -1970.796181
60274    gdb_60275                  CC(C)OC1CCOC1       3.43814    0.925810    0.805360   1.8362   82.40 -0.2446  0.0769  0.3215  1518.2024  0.204904 -425.430100 -425.420150 -425.419205 -425.466497  36.395 -2114.527117 -2128.724509 -2141.764773 -1961.113717
60275    gdb_60276                  CC(O)CC1CCCC1       3.67325    0.821630    0.706880   1.3224   89.02 -0.2587  0.0724  0.3311  1692.1753  0.229449 -389.514893 -389.504611 -389.503666 -389.551104  38.314 -2304.068721 -2319.835512 -2334.061769 -2137.423666
60276    gdb_60277                  CC(O)CC1CCCO1       3.72345    0.805030    0.778700   2.0473   82.44 -0.2438  0.0738  0.3176  1612.6586  0.205538 -425.439679 -425.429598 -425.428654 -425.475868  36.721 -2120.538026 -2134.653214 -2147.694106 -1966.994104
60277    gdb_60278                  CC(O)CC1CCOC1       3.76618    0.778560    0.750310   2.8590   81.92 -0.2369  0.0663  0.3032  1635.3749  0.205515 -425.434345 -425.424266 -425.423322 -425.470475  36.660 -2117.190893 -2131.307336 -2144.348228 -1963.609948
60278    gdb_60279                  CC(O)CC1COCO1       3.88425    0.803020    0.788500   2.5984   74.90 -0.2506  0.0685  0.3191  1550.4789  0.181779 -461.361323 -461.351606 -461.350661 -461.397422  34.927 -1935.035698 -1947.601566 -1959.455838 -1794.550238
60279    gdb_60280                  CC(O)CC1OCCO1       3.80554    0.831880    0.802410   2.0059   75.56 -0.2549  0.0788  0.3336  1526.5696  0.181666 -461.363097 -461.353295 -461.352351 -461.399434  35.009 -1936.148899 -1948.661429 -1960.516329 -1795.812786
60280    gdb_60281                CC(C)CN=C(C#N)N       3.52360    0.791270    0.704570   4.9975   85.31 -0.2561 -0.0396  0.2165  1640.3321  0.169167 -399.348715 -399.338074 -399.337129 -399.385035  38.113 -1890.996489 -1902.093986 -1913.355262 -1757.178940
60281    gdb_60282                CC(O)CN=C(N)C#N       3.81436    0.747670    0.644930   5.0008   78.91 -0.2574 -0.0486  0.2088  1690.7002  0.145822 -435.280234 -435.270034 -435.269090 -435.315976  36.515 -1711.690812 -1721.287307 -1731.363219 -1590.625501
60282    gdb_60283                CC(C)CN=C(C=O)N       3.69854    0.749590    0.686150   2.6756   85.36 -0.2427 -0.0605  0.1822  1702.0334  0.180250 -420.432051 -420.421342 -420.420397 -420.468611  38.484 -1955.218898 -1967.162276 -1979.016549 -1814.918553
60283    gdb_60284                CC(O)CN=C(N)C=O       3.27967    0.887660    0.831120   2.0538   77.14 -0.2391 -0.0634  0.1757  1448.3304  0.157720 -456.361454 -456.351472 -456.350527 -456.396609  36.420 -1774.585412 -1785.207257 -1795.875537 -1646.518355
60284    gdb_60285                 CC(C)CN=C1CCO1       4.36430    0.723380    0.647160   2.2901   87.62 -0.2471  0.0296  0.2767  1803.3625  0.192964 -404.353681 -404.343587 -404.342643 -404.390200  36.275 -2054.645189 -2067.863666 -2080.311562 -1907.941742
60285    gdb_60286                 CC(O)CN=C1CCO1       3.90291    0.929350    0.846940   2.5660   78.73 -0.2470  0.0220  0.2690  1440.9286  0.169889 -440.280278 -440.270703 -440.269759 -440.315050  34.876 -1872.250913 -1884.017334 -1895.279238 -1737.566146
60286    gdb_60287                 CC(C)N=COC(C)C       3.89468    0.626660    0.568880   2.8508   92.77 -0.2429  0.0295  0.2724  2086.4723  0.213468 -405.566622 -405.555042 -405.554098 -405.604434  41.327 -2187.924963 -2201.988067 -2215.621955 -2028.661923
60287    gdb_60288                 CC(C)OC=NC1CC1       5.27461    0.597460    0.562840   2.8579   91.50 -0.2244  0.0279  0.2523  2057.0735  0.191532 -404.341386 -404.331010 -404.330065 -404.377741  37.561 -2046.929965 -2059.971485 -2072.418754 -1900.123607
60288    gdb_60289                  CC(C)OC=NCC#C       3.29373    0.721820    0.658300   2.7358   85.26 -0.2455  0.0250  0.2705  1781.4716  0.166837 -403.116277 -403.105519 -403.104575 -403.153159  38.044 -1906.014662 -1917.039367 -1928.301272 -1772.909963
60289    gdb_60290                  CC(C)OC=NCC#N       3.34966    0.723700    0.662260   2.3874   80.68 -0.2637  0.0072  0.2709  1745.9324  0.156533 -419.224685 -419.214267 -419.213323 -419.261556  35.992 -1825.437486 -1835.786365 -1846.455273 -1698.703259
60290    gdb_60291                  CC(C)CN=CNC=O       4.52131    0.580020    0.566290   2.0253   87.99 -0.2533 -0.0210  0.2323  2024.6033  0.180885 -420.448242 -420.437732 -420.436788 -420.484806  37.142 -1965.378896 -1977.447149 -1989.302049 -1825.081061
60291    gdb_60292                  CC(C)CN=COC=O       4.67315    0.593060    0.579220   3.8059   81.06 -0.2697 -0.0282  0.2415  1959.7576  0.167657 -440.315654 -440.305079 -440.304135 -440.352598  36.390 -1894.449671 -1905.588583 -1916.850487 -1761.127854
60292    gdb_60293                  CC(C)OC=NCC=O       5.17623    0.534040    0.509410   4.4728   82.53 -0.2389 -0.0192  0.2197  2167.0070  0.166341 -440.296221 -440.285374 -440.284430 -440.334213  36.975 -1882.255289 -1893.223518 -1904.485422 -1749.591101
60293    gdb_60294                  CC(O)CN=CNC=O       3.59604    0.727680    0.631000   3.0682   79.48 -0.2400 -0.0158  0.2242  1757.2656  0.157371 -456.370046 -456.359780 -456.358836 -456.406181  36.041 -1779.976969 -1790.420601 -1801.089509 -1652.524871
60294    gdb_60295                  CC(O)CN=COC=O       5.72879    0.615270    0.573770   5.0129   73.18 -0.2531 -0.0223  0.2308  1877.6190  0.144213 -476.238136 -476.227849 -476.226905 -476.274443  35.296 -1709.473195 -1719.015097 -1729.091009 -1588.866593
60295    gdb_60296                  CC(C)CCC#CC#C       5.52095    0.490340    0.465810   1.4878  102.71 -0.2388 -0.0075  0.2313  2351.5834  0.179285 -349.916138 -349.905239 -349.904295 -349.952833  39.351 -2065.705662 -2077.531697 -2089.386597 -1926.362269
60296    gdb_60297                  CC(C)CCC#CC#N       5.53233    0.488190    0.463840   5.6710   95.35 -0.2807 -0.0349  0.2458  2315.6305  0.169206 -366.017376 -366.006891 -366.005947 -366.053917  36.991 -1980.629247 -1991.825890 -2003.087794 -1847.566591
60297    gdb_60298                  CC(C)OCC#CC#C       5.70469    0.522480    0.495450   1.6732   95.98 -0.2422 -0.0208  0.2214  2203.2356  0.154936 -385.830537 -385.819843 -385.818899 -385.867370  37.817 -1875.657031 -1885.833972 -1896.502880 -1749.515172
60298    gdb_60299                  CC(C)OCC#CC#N       3.35983    0.653550    0.611150   4.4536   86.39 -0.2821 -0.0508  0.2313  1842.1763  0.144986 -401.931746 -401.921537 -401.920593 -401.968771  35.479 -1790.562419 -1800.154521 -1810.230433 -1670.918415
60299    gdb_60300                  CC(O)CCC#CC#C       5.91949    0.489520    0.468530   1.7985   95.34 -0.2379 -0.0076  0.2302  2286.1401  0.155693 -385.843476 -385.832856 -385.831911 -385.879873  38.167 -1883.776370 -1893.999747 -1904.668028 -1757.360917
60300    gdb_60301                  CC(O)CCC#CC#N       5.94135    0.487590    0.466910   5.4253   88.18 -0.2757 -0.0347  0.2410  2249.0480  0.145648 -401.944754 -401.934567 -401.933623 -401.980960  35.769 -1798.725056 -1808.330963 -1818.406875 -1678.567122
60301    gdb_60302                  CC(C)CCC#CC=O       5.76888    0.462100    0.440990   4.2457   92.37 -0.2617 -0.0563  0.2054  2451.2276  0.179055 -387.082388 -387.071189 -387.070245 -387.121527  38.109 -2033.353181 -2044.990335 -2056.845235 -1895.287396
60302    gdb_60303                  CC(C)OCC#CC=O       5.88312    0.494120    0.469870   4.1245   85.89 -0.2665 -0.0608  0.2057  2290.7287  0.154787 -422.997156 -422.986262 -422.985317 -423.035109  36.611 -1843.536101 -1853.586912 -1864.255193 -1717.841028
60303    gdb_60304                  CC(O)CCC#CC=O       6.25259    0.463730    0.445380   5.3817   85.56 -0.2594 -0.0538  0.2056  2376.1591  0.155585 -423.009658 -422.998771 -422.997827 -423.047985  36.871 -1851.381218 -1861.436423 -1872.105331 -1725.920834
60304    gdb_60305                CC(C)CCC(=O)C#C       3.76227    0.674480    0.598440   2.7168   86.90 -0.2627 -0.0544  0.2083  1880.5607  0.178502 -387.082126 -387.071232 -387.070288 -387.119150  38.786 -2033.188773 -2045.017318 -2056.872218 -1893.795807
60305    gdb_60306                CC(C)CCC(=O)C#N       3.77536    0.670810    0.596640   3.8253   81.53 -0.2949 -0.0835  0.2114  1855.5374  0.167905 -403.182856 -403.172267 -403.171323 -403.219694  36.979 -1947.793584 -1958.924338 -1970.186242 -1814.661274
60306    gdb_60307                CC(C)CNC(=N)C#N       3.62202    0.729240    0.630360   3.5629   84.34 -0.2486 -0.0379  0.2107  1771.2827  0.169644 -399.353395 -399.342702 -399.341758 -399.390577  37.528 -1893.933231 -1904.998097 -1916.260001 -1760.656595
60307    gdb_60308                CC(C)CNC(=O)C#C       3.83014    0.740900    0.736410   3.6476   84.53 -0.2551 -0.0238  0.2313  1651.0439  0.168165 -403.152047 -403.141348 -403.140404 -403.188917  38.103 -1928.460659 -1939.522387 -1950.784291 -1795.348430
60308    gdb_60309                CC(C)COC(=N)C#C       3.65388    0.768330    0.669500   0.9267   85.11 -0.2643 -0.0259  0.2384  1710.7911  0.167918 -403.127963 -403.117457 -403.116513 -403.164172  37.682 -1913.347732 -1924.530570 -1935.792474 -1779.820719
60309    gdb_60310                CC(C)COC(=N)C#N       3.68662    0.763920    0.667310   3.1342   79.77 -0.2943 -0.0524  0.2419  1687.1261  0.157418 -419.229404 -419.219209 -419.218265 -419.265507  35.782 -1828.398701 -1838.887514 -1849.556422 -1701.182547
60310    gdb_60311                CC(C)COC(=O)C#C       3.69974    0.767850    0.671010   2.1112   80.44 -0.2776 -0.0398  0.2378  1690.2716  0.155608 -423.028326 -423.017885 -423.016941 -423.064847  36.727 -1863.095556 -1873.430630 -1884.099538 -1736.501891
60311    gdb_60312                CC(C)COC(=O)C#N       3.70439    0.765050    0.669350   4.5269   75.18 -0.3145 -0.0674  0.2471  1666.2216  0.145072 -439.127909 -439.117769 -439.116825 -439.164336  34.904 -1776.980614 -1786.615387 -1796.691299 -1656.705336
60312    gdb_60313                CC(C)NCC(=O)C#N       3.92149    0.770440    0.749010   3.0349   78.86 -0.2397 -0.0885  0.1513  1577.5502  0.156417 -419.221068 -419.210641 -419.209696 -419.257475  36.522 -1823.167786 -1833.511017 -1844.179298 -1696.142394
60313    gdb_60314                CC(C)OCC(=O)C#C       2.39901    1.107790    0.844790   2.4165   78.34 -0.2501 -0.0637  0.1864  1403.4426  0.154454 -422.998126 -422.987527 -422.986583 -423.034993  37.281 -1844.144785 -1854.380711 -1865.049619 -1717.768237
60314    gdb_60315                CC(C)OCC(=O)C#N       3.72918    0.811840    0.725990   3.2281   74.87 -0.2737 -0.0894  0.1843  1564.8224  0.143716 -439.099056 -439.088772 -439.087828 -439.135487  35.540 -1758.875097 -1768.419508 -1778.495420 -1638.602329
60315    gdb_60316        CC([NH3+])C[N-]C(=O)C#N       3.60349    0.762380    0.648940   6.8572   76.60 -0.2676 -0.0404  0.2271  1682.4197  0.147264 -435.302806 -435.292761 -435.291817 -435.338865  35.324 -1725.854945 -1735.548704 -1745.624616 -1604.988554
60316    gdb_60317                CC(O)CCC(=O)C#C       3.92868    0.678110    0.610780   1.3811   79.88 -0.2628 -0.0541  0.2087  1809.5013  0.154889 -423.009673 -422.999052 -422.998108 -423.046556  37.578 -1851.390631 -1861.612753 -1872.281661 -1725.024124
60317    gdb_60318                CC(O)CCC(=O)C#N       3.97219    0.680600    0.607110   5.0770   74.73 -0.2819 -0.0802  0.2017  1782.2348  0.144267 -439.110517 -439.100176 -439.099232 -439.147124  35.801 -1766.066977 -1775.575621 -1785.651533 -1645.904651
60318    gdb_60319                CC(O)CNC(=N)C#N       3.78223    0.751330    0.641750   4.6170   77.60 -0.2461 -0.0355  0.2106  1692.4766  0.146477 -435.282200 -435.272020 -435.271076 -435.318302  35.910 -1712.924495 -1722.533540 -1732.609452 -1592.085087
60319    gdb_60320                CC(O)CNC(=O)C#C       3.65209    0.762230    0.650810   3.5046   78.02 -0.2537 -0.0212  0.2325  1686.0122  0.144804 -439.079709 -439.069403 -439.068459 -439.116073  36.636 -1746.734680 -1756.265287 -1766.341199 -1626.419869
60320    gdb_60321                CC(O)COC(=N)C#C       3.73028    0.762760    0.666890   2.0241   77.70 -0.2687 -0.0299  0.2388  1655.7664  0.144382 -439.051411 -439.041166 -439.040222 -439.087465  36.476 -1728.977430 -1738.546315 -1748.622227 -1608.468092
60321    gdb_60322                CC(O)COC(=N)C#N       3.76325    0.758150    0.663990   2.6483   72.45 -0.2864 -0.0565  0.2299  1633.2460  0.133847 -455.152362 -455.142427 -455.141483 -455.188304  34.590 -1643.720920 -1652.595152 -1662.078068 -1529.518675
60322    gdb_60323                CC(O)COC(=O)C#C       3.04338    0.856800    0.776340   1.9584   72.67 -0.2745 -0.0478  0.2267  1502.7002  0.132350 -458.953188 -458.943149 -458.942204 -458.989349  35.264 -1679.612552 -1688.422151 -1697.904440 -1565.907921
60323    gdb_60324                CC(O)COC(=O)C#N       4.24004    0.840660    0.813940   4.8817   67.93 -0.2868 -0.0715  0.2153  1429.0946  0.121944 -475.052790 -475.043193 -475.042249 -475.087980  33.414 -1593.509532 -1601.707310 -1610.597230 -1485.572964
60324    gdb_60325                CN(C)CCC(=O)C#N       3.97874    0.688840    0.614860   3.8341   78.96 -0.2270 -0.0856  0.1415  1788.0233  0.156492 -419.211160 -419.200767 -419.199823 -419.247916  35.772 -1816.950427 -1827.314993 -1837.983901 -1690.144036
60325    gdb_60326                CC(C)CCC(=O)C=O       3.23295    0.705940    0.607750   1.2092   80.43 -0.2501 -0.0933  0.1568  1848.1024  0.178417 -424.258157 -424.247284 -424.246340 -424.295766  37.773 -2006.973957 -2018.815052 -2030.669952 -1867.692060
60326    gdb_60327                CC(C)CNC(=N)C=O       3.75287    0.736840    0.688170   3.5514   82.84 -0.2340 -0.0678  0.1662  1706.7840  0.180359 -420.428193 -420.417408 -420.416464 -420.464914  38.165 -1952.797968 -1964.693656 -1976.548556 -1812.598652
60327    gdb_60328                CC(C)CNC(=O)C=O       3.21949    0.784500    0.746450   2.3604   78.05 -0.2503 -0.0753  0.1750  1619.9014  0.168708 -440.333319 -440.322875 -440.321930 -440.370110  36.634 -1905.534617 -1916.755733 -1928.017010 -1772.116791
60328    gdb_60329                CC(C)COC(=N)C=O       4.25761    0.698380    0.629030   2.5845   78.66 -0.2688 -0.0750  0.1938  1788.3312  0.168138 -440.306993 -440.296584 -440.295639 -440.343380  36.465 -1889.014816 -1900.257894 -1911.519171 -1755.343476
60329    gdb_60330                CC(C)COC(=O)C=O       3.14684    0.819980    0.688760   1.9463   74.05 -0.2646 -0.0838  0.1808  1645.9667  0.155591 -460.203377 -460.192929 -460.191985 -460.240367  35.734 -1836.265782 -1846.595835 -1857.264743 -1709.710394
60330    gdb_60331                CC(C)OCC(=O)C=O       3.61071    0.812110    0.750190   1.3584   73.74 -0.2438 -0.0981  0.1457  1564.0838  0.154310 -460.172624 -460.162135 -460.161191 -460.209298  36.286 -1816.967997 -1827.272323 -1837.941231 -1690.214317
60331    gdb_60332                CC(O)CCC(=O)C=O       3.38792    0.701150    0.625190   1.7403   73.57 -0.2498 -0.0927  0.1571  1778.7203  0.154859 -460.185408 -460.174819 -460.173875 -460.222816  36.551 -1824.990072 -1835.231647 -1845.900555 -1698.696983
60332    gdb_60333                CC(O)CNC(=N)C=O       4.41125    0.679650    0.603060   3.8252   76.60 -0.2346 -0.0647  0.1699  1801.0958  0.157199 -456.356265 -456.345988 -456.345044 -456.392424  36.415 -1771.329268 -1781.765997 -1792.434905 -1643.892230
60333    gdb_60334                CC(O)CNC(=O)C=O       3.11547    0.825740    0.673400   3.1286   71.66 -0.2478 -0.0721  0.1757  1627.1241  0.145139 -476.260546 -476.250409 -476.249465 -476.296889  35.311 -1723.535672 -1733.171700 -1743.247612 -1602.951660
60334    gdb_60335                CC(O)COC(=N)C=O       4.45994    0.693270    0.629890   2.5096   71.49 -0.2695 -0.0754  0.1941  1743.2512  0.144472 -476.229755 -476.219576 -476.218632 -476.266097  35.279 -1704.214043 -1713.823715 -1723.899627 -1583.629403
60335    gdb_60336                CC(O)COC(=O)C=O       3.74935    0.865250    0.813930   2.4538   66.72 -0.2703 -0.0891  0.1812  1443.8212  0.132646 -496.128606 -496.118761 -496.117817 -496.164237  34.148 -1653.013073 -1661.943781 -1671.426697 -1538.719839
60336    gdb_60337                CC(C)CCC(C)(C)C       2.80013    0.722770    0.676690   0.0584   99.83 -0.2938  0.0754  0.3692  1924.5764  0.272207 -354.782413 -354.770115 -354.769171 -354.819941  46.190 -2607.930542 -2625.987113 -2642.585981 -2415.626016
60337    gdb_60338                CC(C)CCC(C)(C)O       2.89965    0.727330    0.682410   1.3130   92.80 -0.2597  0.0654  0.3251  1868.9351  0.248393 -390.713043 -390.700969 -390.700024 -390.750166  45.132 -2428.067009 -2444.486410 -2459.898658 -2248.623281
60338    gdb_60339                CC(C)COC(C)(C)C       2.83299    0.809030    0.751690   0.9513   93.27 -0.2447  0.0786  0.3233  1751.3499  0.247708 -390.707904 -390.695675 -390.694731 -390.746121  44.992 -2424.842241 -2441.164377 -2456.577253 -2246.085007
60339    gdb_60340                CC(C)OCC(C)(C)C       2.84117    0.815120    0.756890   0.9611   93.42 -0.2472  0.0776  0.3247  1740.4036  0.248042 -390.708086 -390.695999 -390.695055 -390.745558  44.703 -2424.956447 -2441.367690 -2456.780566 -2245.731719
60340    gdb_60341                CC(C)OCC(C)(C)O       2.89958    0.815820    0.757730   0.4672   86.22 -0.2495  0.0763  0.3257  1688.5297  0.224248 -426.636083 -426.624128 -426.623184 -426.673532  43.727 -2243.440684 -2258.157025 -2272.383909 -2077.316461
60341    gdb_60342                CC(O)CCC(C)(C)C       2.89110    0.726510    0.683820   1.3814   92.70 -0.2613  0.0706  0.3320  1860.5452  0.248620 -390.709550 -390.697517 -390.696572 -390.746938  44.993 -2425.875120 -2442.320249 -2457.732497 -2246.597682
60342    gdb_60343                CC(O)CCC(C)(C)O       2.99518    0.726150    0.685480   0.1523   85.66 -0.2602  0.0650  0.3252  1812.5688  0.224757 -426.640108 -426.628240 -426.627296 -426.677292  43.989 -2245.966408 -2260.737342 -2274.964226 -2079.675895
60343    gdb_60344                CC(O)COC(C)(C)C       2.88601    0.800330    0.746430   1.8531   85.92 -0.2500  0.0760  0.3260  1701.4882  0.224261 -426.632192 -426.620239 -426.619295 -426.669836  43.797 -2240.999046 -2255.716642 -2269.943526 -2074.997188
60344    gdb_60345                 CC(C)CCC(C)C#C       3.21909    0.674540    0.580720   0.7452   95.97 -0.2565  0.0589  0.3154  1993.7185  0.225626 -352.339128 -352.327411 -352.326467 -352.376890  42.722 -2330.450454 -2345.317398 -2359.544282 -2165.034689
60345    gdb_60346                 CC(C)CCC(C)C#N       3.30798    0.645450    0.606010   4.1625   90.61 -0.3091  0.0394  0.3485  1953.1026  0.215575 -368.448531 -368.437234 -368.436290 -368.485765  40.545 -2250.497650 -2264.738967 -2278.372855 -2091.127934
60346    gdb_60347                 CC(C)CCC(N)C#N       3.44936    0.640720    0.611420   2.9504   87.38 -0.2680  0.0296  0.2976  1925.5708  0.204751 -384.491893 -384.480725 -384.479780 -384.529029  40.064 -2129.103524 -2142.536609 -2155.576874 -1976.049686
60347    gdb_60348                 CC(C)CCC(O)C#C       3.42538    0.673430    0.585570   1.3323   88.88 -0.2640  0.0338  0.2979  1938.1863  0.202069 -388.262859 -388.251454 -388.250510 -388.300003  41.423 -2146.257738 -2159.542731 -2172.583623 -1993.569110
60348    gdb_60349                 CC(C)CCC(O)C#N       3.50718    0.646300    0.611660   3.5638   83.65 -0.2997  0.0131  0.3128  1897.4794  0.191756 -404.369403 -404.358353 -404.357409 -404.406446  39.377 -2064.510885 -2077.129464 -2089.577360 -1918.136253
60349    gdb_60350                 CC(C)CNC(C)C#N       3.26135    0.687110    0.633720   4.3950   87.69 -0.2400  0.0300  0.2701  1867.3750  0.203952 -384.484360 -384.473153 -384.472208 -384.521602  40.070 -2124.376499 -2137.785111 -2150.825376 -1971.389177
60350    gdb_60351                 CC(C)COC(C)C#C       3.11868    0.772450    0.644930   1.1908   89.39 -0.2524  0.0404  0.2928  1804.7195  0.201431 -388.256718 -388.245306 -388.244362 -388.293981  41.137 -2142.404205 -2155.684805 -2168.725697 -1989.790251
60351    gdb_60352                 CC(C)COC(C)C#N       3.26582    0.709780    0.683020   4.4856   84.22 -0.2764  0.0200  0.2964  1779.8069  0.191082 -404.363629 -404.352518 -404.351574 -404.400969  39.143 -2060.887648 -2073.467949 -2085.915845 -1914.699386
60352    gdb_60353                 CC(C)OCC(C)C#C       3.46203    0.699030    0.667570   1.0881   89.41 -0.2532  0.0573  0.3105  1819.8515  0.201525 -388.262946 -388.251467 -388.250523 -388.300521  41.208 -2146.312331 -2159.550888 -2172.591780 -1993.894160
60353    gdb_60354                 CC(C)OCC(C)C#N       3.48892    0.697320    0.667550   4.0369   84.17 -0.2679  0.0374  0.3053  1789.3524  0.191302 -404.371497 -404.360375 -404.359431 -404.408886  39.128 -2065.824889 -2078.398287 -2090.846183 -1919.667375
60354    gdb_60355                 CC(C)OCC(N)C#N       2.69154    0.821740    0.747630   3.3688   80.13 -0.2632  0.0284  0.2916  1643.0064  0.180474 -420.412055 -420.401031 -420.400087 -420.449552  38.659 -1942.671228 -1954.416941 -1966.271841 -1802.958859
60355    gdb_60356                 CC(C)OCC(O)C#C       2.70646    0.860130    0.685580   2.0014   81.28 -0.2530  0.0313  0.2843  1673.6355  0.177855 -424.182159 -424.170902 -424.169958 -424.219673  39.982 -1959.284528 -1970.884660 -1982.739560 -1819.943017
60356    gdb_60357                 CC(C)OCC(O)C#N       2.73235    0.872560    0.694960   3.8512   76.43 -0.2700  0.0106  0.2807  1631.7606  0.167562 -440.288792 -440.277927 -440.276983 -440.326078  37.912 -1877.593524 -1888.550459 -1899.812363 -1744.486315
60357    gdb_60358                 CC(O)CCC(C)C#C       3.31928    0.679540    0.586730   1.9061   88.86 -0.2550  0.0581  0.3132  1928.7602  0.202147 -388.265984 -388.254612 -388.253668 -388.303016  41.478 -2148.218703 -2161.524404 -2174.565296 -1995.459795
60358    gdb_60359                 CC(O)CCC(C)C#N       3.38554    0.680620    0.588860   5.2222   83.80 -0.2746  0.0423  0.3169  1892.8397  0.191976 -404.375425 -404.364379 -404.363435 -404.412351  39.386 -2068.289744 -2080.910833 -2093.358729 -1921.841694
60359    gdb_60360                 CC(O)CCC(N)C#N       3.47640    0.675050    0.586750   4.0139   80.35 -0.2683  0.0297  0.2980  1874.2358  0.181144 -420.418995 -420.408090 -420.407146 -420.455883  38.882 -1947.026140 -1958.846527 -1970.701427 -1806.931618
60360    gdb_60361                 CC(O)CCC(O)C#C       3.52956    0.675500    0.588730   0.3794   81.76 -0.2622  0.0338  0.2960  1879.7038  0.178483 -424.189826 -424.178679 -424.177735 -424.226759  40.237 -1964.095640 -1975.764797 -1987.619697 -1824.389546
60361    gdb_60362                 CC(O)CCC(O)C#N       3.54452    0.674940    0.588290   4.1947   76.67 -0.2770  0.0132  0.2902  1849.4731  0.168211 -440.296374 -440.285611 -440.284666 -440.333121  38.155 -1882.351297 -1893.372238 -1904.633515 -1748.905861
60362    gdb_60363                 CC(O)CNC(C)C#N       3.64658    0.721570    0.697220   5.2491   80.43 -0.2329  0.0316  0.2646  1695.7543  0.180518 -420.409219 -420.398389 -420.397445 -420.445942  38.797 -1940.891612 -1952.759062 -1964.613962 -1800.693551
60363    gdb_60364                 CC(O)COC(C)C#C       2.80970    0.830070    0.669680   1.7892   81.68 -0.2658  0.0361  0.3020  1696.9927  0.178130 -424.184020 -424.172914 -424.171970 -424.220817  39.855 -1960.452323 -1972.147208 -1984.002108 -1820.660888
60364    gdb_60365                 CC(O)COC(C)C#N       2.85248    0.827700    0.670210   4.4192   76.69 -0.2773  0.0161  0.2935  1671.1355  0.167720 -440.290630 -440.279825 -440.278881 -440.327368  37.918 -1878.746886 -1889.741471 -1901.003375 -1745.295802
60365    gdb_60366                 CC(C)CCC(C)C=O       3.16998    0.618300    0.593210   2.8056   90.86 -0.2440 -0.0174  0.2266  2025.8463  0.225437 -389.517272 -389.505501 -389.504557 -389.555751  41.593 -2305.561565 -2320.393995 -2334.620879 -2140.339700
60366    gdb_60367                 CC(C)CCC(O)C=O       3.89695    0.617450    0.595350   2.2601   84.10 -0.2718 -0.0364  0.2354  1960.5192  0.202438 -425.447371 -425.436298 -425.435354 -425.484617  39.632 -2125.364825 -2138.857524 -2151.898416 -1972.484180
60367    gdb_60368                 CC(C)CCN(C)C=O       3.48213    0.655140    0.599160   4.0247   88.30 -0.2383  0.0335  0.2718  1950.5816  0.215447 -405.585530 -405.574148 -405.573203 -405.623439  40.077 -2199.789903 -2213.977254 -2227.610514 -2040.587732
60368    gdb_60369                 CC(C)COC(C)C=O       3.64509    0.696010    0.606220   2.7857   83.77 -0.2534 -0.0269  0.2265  1882.1848  0.201219 -425.439061 -425.427599 -425.426654 -425.476877  40.064 -2120.150226 -2133.398823 -2146.439088 -1967.627261
60369    gdb_60370                 CC(C)OCC(C)C=O       3.02990    0.737270    0.681790   1.7742   83.73 -0.2503 -0.0212  0.2290  1779.1064  0.201356 -425.441781 -425.430316 -425.429372 -425.479851  39.997 -2121.857050 -2135.103765 -2148.144657 -1969.493472
60370    gdb_60371                 CC(C)OCC(O)C=O       3.30054    0.754440    0.642390   2.7185   76.73 -0.2591 -0.0354  0.2237  1757.1423  0.178389 -461.368288 -461.357420 -461.356476 -461.405803  38.156 -1939.406298 -1951.249903 -1963.104803 -1799.809391
60371    gdb_60372                 CC(O)CCC(C)C=O       3.16780    0.659480    0.572500   3.4800   83.82 -0.2432 -0.0169  0.2264  1961.9171  0.201939 -425.444131 -425.432642 -425.431697 -425.482229  40.382 -2123.331696 -2136.563351 -2149.603616 -1970.985689
60372    gdb_60373                 CC(O)CCC(O)C=O       4.11507    0.634530    0.573010   2.6313   77.21 -0.2681 -0.0336  0.2346  1916.9035  0.178921 -461.374984 -461.364180 -461.363236 -461.411795  38.441 -1943.608099 -1955.491864 -1967.346764 -1803.569425
60373    gdb_60374                 CC(O)CCN(C)C=O       3.58138    0.663870    0.605510   4.0096   81.20 -0.2384  0.0337  0.2721  1880.6888  0.191994 -441.512747 -441.501705 -441.500761 -441.550011  38.835 -2017.784682 -2030.407653 -2042.855550 -1871.292706
60374    gdb_60375                 CC(O)COC(C)C=O       3.16905    0.764960    0.699300   2.1001   76.17 -0.2605 -0.0343  0.2262  1676.6785  0.178027 -461.364856 -461.353778 -461.352834 -461.402650  38.577 -1937.252687 -1948.964515 -1960.819415 -1797.830855
60375    gdb_60376                CC(C)CCC1(CC1)C       3.16472    0.703000    0.689040   0.0771   96.71 -0.2604  0.0827  0.3432  1876.4257  0.250269 -353.561849 -353.550578 -353.549634 -353.598612  42.361 -2469.867266 -2486.791184 -2502.204060 -2290.453658
60376    gdb_60377                CC(C)CCC1(C)CO1       3.23396    0.715870    0.697320   1.6842   89.56 -0.2585  0.0832  0.3416  1813.8133  0.226233 -389.488489 -389.477397 -389.476453 -389.525415  40.748 -2287.499973 -2302.758482 -2316.985366 -2121.303587
60377    gdb_60378                CC(C)CCC1(CC1)O       3.27090    0.736240    0.665230   1.3646   89.54 -0.2520  0.0729  0.3249  1823.3680  0.226582 -389.487153 -389.476158 -389.475214 -389.523729  41.223 -2286.661621 -2301.980998 -2316.207883 -2120.245607
60378    gdb_60379                CC(C)COC1(CC1)C       3.14262    0.843930    0.745410   0.9244   89.92 -0.2441  0.0834  0.3275  1682.1667  0.226020 -389.483602 -389.472593 -389.471649 -389.520021  40.981 -2284.433337 -2299.743929 -2313.970813 -2117.918804
60379    gdb_60380                CC(C)OCC1(CC1)C       3.18028    0.823630    0.732030   0.9052   90.51 -0.2469  0.0818  0.3287  1706.3015  0.226087 -389.485063 -389.473979 -389.473035 -389.521933  40.881 -2285.350127 -2300.613656 -2314.840540 -2119.118601
60380    gdb_60381                CC(C)OCC1(C)CN1       3.21436    0.852980    0.755440   2.5462   86.65 -0.2333  0.0765  0.3098  1646.3452  0.215092 -405.528974 -405.518059 -405.517115 -405.565621  39.899 -2164.300504 -2178.780901 -2192.414790 -2004.306417
60381    gdb_60382                CC(C)OCC1(C)CO1       2.79274    0.964460    0.892060   1.2427   82.56 -0.2420  0.0848  0.3268  1478.3151  0.202245 -425.409577 -425.398795 -425.397850 -425.446032  39.304 -2101.648750 -2115.324054 -2128.364318 -1948.271745
60382    gdb_60383                CC(C)OCC1(CC1)O       3.39296    0.823150    0.737250   2.0282   83.55 -0.2413  0.0755  0.3168  1654.6346  0.202661 -425.411387 -425.400718 -425.399774 -425.447771  39.498 -2102.784542 -2116.530754 -2129.571646 -1949.362984
60383    gdb_60384                CC(O)CCC1(C)CC1       3.31675    0.707810    0.693850   1.3915   89.88 -0.2556  0.0731  0.3287  1814.2501  0.226812 -389.488491 -389.477508 -389.476564 -389.524884  41.128 -2287.501228 -2302.828136 -2317.055020 -2120.970380
60384    gdb_60385                CC(O)CCC1(C)CO1       3.27525    0.764200    0.691530   1.3334   82.39 -0.2588  0.0730  0.3318  1730.3390  0.202775 -425.415729 -425.404956 -425.404012 -425.452205  39.499 -2105.509186 -2119.190137 -2132.231029 -1952.145358
60385    gdb_60386                CC(O)CCC1(O)CC1       3.48921    0.702570    0.691360   2.1606   82.49 -0.2535  0.0687  0.3221  1772.6995  0.202979 -425.413813 -425.403079 -425.402135 -425.450004  40.058 -2104.306878 -2118.012302 -2131.053194 -1950.764211
60386    gdb_60387                CC(O)COC1(C)CC1       2.99245    0.938200    0.831040   2.1101   82.46 -0.2541  0.0762  0.3303  1514.3168  0.203015 -425.410476 -425.399926 -425.398982 -425.446698  39.351 -2102.212881 -2116.033767 -2129.074659 -1948.689666
60387    gdb_60388                  CC(C)CCC1CC1C       3.48231    0.637030    0.584690   0.0978   97.35 -0.2603  0.0863  0.3466  2073.6723  0.250492 -353.560132 -353.548733 -353.547789 -353.597505  42.085 -2468.789833 -2485.633430 -2501.046306 -2289.759006
60388    gdb_60389                  CC(C)CCC1CC1O       3.51144    0.661310    0.607610   1.2782   89.97 -0.2518  0.0813  0.3331  1952.8587  0.226849 -389.482993 -389.471906 -389.470962 -389.520170  40.818 -2284.051184 -2299.312830 -2313.539714 -2118.012302
60389    gdb_60390                  CC(C)CCC1CN1C       3.23735    0.695960    0.670770   1.2815   93.68 -0.2196  0.0786  0.2982  1873.3437  0.238856 -369.591548 -369.580424 -369.579480 -369.628399  41.011 -2339.899485 -2356.026466 -2370.846346 -2166.918471
60390    gdb_60391                  CC(C)CCC1OC1C       3.59006    0.661660    0.607000   1.7493   90.43 -0.2563  0.0840  0.3403  1970.4816  0.226428 -389.488265 -389.477097 -389.476153 -389.525506  40.482 -2287.359411 -2302.570229 -2316.797113 -2121.360690
60391    gdb_60392                  CC(C)CCN1CC1C       3.57322    0.669150    0.606280   1.1820   94.33 -0.2194  0.0849  0.3043  1985.7535  0.238636 -369.594637 -369.583419 -369.582474 -369.631851  41.147 -2341.837860 -2357.905856 -2372.725108 -2169.084632
60392    gdb_60393                  CC(C)COC1CC1C       3.36827    0.767980    0.688910   0.8112   90.59 -0.2404  0.0862  0.3265  1786.4415  0.226344 -389.481094 -389.469994 -389.469050 -389.518036  40.531 -2282.859544 -2298.113033 -2312.339917 -2116.673198
60393    gdb_60394                  CC(C)COC1CC1O       3.41900    0.791290    0.711320   2.4579   82.92 -0.2366  0.0757  0.3123  1691.1770  0.202857 -425.402418 -425.391674 -425.390730 -425.439147  39.207 -2097.156413 -2110.855562 -2123.896454 -1943.951346
60394    gdb_60395                  CC(C)OCC1CC1C       3.59334    0.696340    0.641250   0.9468   91.07 -0.2438  0.0854  0.3292  1901.3232  0.226484 -389.481001 -389.469855 -389.468911 -389.518227  40.545 -2282.801186 -2298.025809 -2312.252693 -2116.793052
60395    gdb_60396                  CC(C)OCC1CC1O       3.63698    0.712970    0.656640   0.9878   83.66 -0.2406  0.0797  0.3202  1809.4658  0.202891 -425.403896 -425.393057 -425.392113 -425.440912  39.282 -2098.083872 -2111.723407 -2124.764299 -1945.058899
60396    gdb_60397                  CC(C)OCC1CN1C       3.30698    0.811600    0.701070   2.1039   87.51 -0.2227  0.0775  0.3002  1716.6092  0.214715 -405.512955 -405.502025 -405.501081 -405.549864  39.505 -2154.248437 -2168.719422 -2182.353310 -1994.418757
60397    gdb_60398                  CC(C)OCC1NC1C       3.68690    0.774170    0.715980   1.1788   87.39 -0.2347  0.0762  0.3109  1720.7479  0.215354 -405.523480 -405.512593 -405.511649 -405.560168  39.680 -2160.852969 -2175.350937 -2188.984825 -2000.884610
60398    gdb_60399                  CC(C)OCC1OC1C       3.73054    0.791900    0.730580   1.6040   83.61 -0.2448  0.0888  0.3336  1676.0603  0.202461 -425.407031 -425.396217 -425.395273 -425.443946  38.978 -2100.051112 -2113.706336 -2126.747228 -1946.962762
60399    gdb_60400                  CC(O)CCC1CC1C       3.65221    0.635410    0.586090   1.3545   90.22 -0.2536  0.0743  0.3279  2017.2336  0.227057 -389.486990 -389.475902 -389.474958 -389.523884  40.854 -2286.559337 -2301.820356 -2316.047240 -2120.342871
60400    gdb_60401                  CC(O)CCC1CC1O       3.72133    0.643150    0.597600   2.4395   82.99 -0.2503  0.0754  0.3257  1932.1937  0.203506 -425.409466 -425.398727 -425.397783 -425.445982  39.550 -2101.579097 -2115.281383 -2128.322275 -1948.240370
60401    gdb_60402                  CC(O)CCC1CN1C       3.32924    0.714400    0.682760   0.8563   86.54 -0.2203  0.0671  0.2874  1793.1824  0.215241 -405.518626 -405.507740 -405.506795 -405.555363  39.865 -2157.807041 -2172.305636 -2185.938897 -1997.869429
60402    gdb_60403                  CC(O)CCC1OC1C       3.84635    0.637420    0.600060   1.0505   83.42 -0.2564  0.0723  0.3287  1950.8918  0.202968 -425.415452 -425.404603 -425.403658 -425.452241  39.251 -2105.335366 -2118.968626 -2132.008891 -1952.167949
60403    gdb_60404                  CC(O)CCN1CC1C       3.74365    0.669460    0.608190   0.8922   87.22 -0.2201  0.0747  0.2948  1928.6732  0.215052 -405.521905 -405.510946 -405.510002 -405.558764  39.979 -2159.864643 -2174.317430 -2187.951318 -2000.003587
60404    gdb_60405                  CC(O)COC1CC1C       3.29634    0.773620    0.689830   1.5998   83.12 -0.2403  0.0753  0.3157  1726.0749  0.202953 -425.404809 -425.394027 -425.393083 -425.441431  39.291 -2098.656787 -2112.332091 -2125.372983 -1945.384577
60405    gdb_60406                  CC(O)COC1CC1O       3.22476    1.039240    0.875170   1.7105   75.80 -0.2317  0.0679  0.2996  1386.9890  0.180663 -461.329470 -461.319773 -461.318828 -461.363987  36.778 -1915.047654 -1927.626072 -1939.480344 -1773.569475
60406    gdb_60407                  CC(C)CCC1CCC1       4.00144    0.614830    0.598490   0.1221   97.10 -0.2804  0.0849  0.3653  2058.7985  0.251602 -353.561493 -353.550651 -353.549707 -353.598288  40.371 -2469.643873 -2486.836992 -2502.249868 -2290.250345
60407    gdb_60408                  CC(C)CCC1CCO1       4.03958    0.663900    0.601040   1.5637   90.14 -0.2406  0.0848  0.3254  1960.6258  0.227838 -389.485585 -389.474931 -389.473987 -389.522420  38.649 -2285.677687 -2301.211045 -2315.437929 -2119.424198
60408    gdb_60409                  CC(C)CCC1COC1       4.11428    0.631490    0.575860   1.9693   89.34 -0.2412  0.0757  0.3168  2008.5162  0.227789 -389.479692 -389.468944 -389.468000 -389.517081  38.554 -2281.979777 -2297.454149 -2311.681033 -2116.073927
60409    gdb_60410                  CC(C)COC1CCC1       4.27757    0.692000    0.623590   0.8539   90.70 -0.2434  0.0864  0.3298  1908.2390  0.227581 -389.485258 -389.474677 -389.473733 -389.521874  38.846 -2285.472492 -2301.051658 -2315.278542 -2119.081578
60410    gdb_60411                  CC(C)COC1COC1       4.21491    0.685000    0.668780   2.1823   82.93 -0.2462  0.0722  0.3184  1804.1611  0.203781 -425.400965 -425.390552 -425.389608 -425.437734  37.026 -2096.244643 -2110.151497 -2123.192389 -1943.064676
60411    gdb_60412                  CC(C)OCC1CCC1       4.09962    0.696250    0.623170   0.8691   90.81 -0.2455  0.0866  0.3321  1906.1340  0.227524 -389.483335 -389.472697 -389.471753 -389.520219  38.875 -2284.265792 -2299.809190 -2314.036074 -2118.043050
60412    gdb_60413                  CC(C)OCC1CCO1       4.16925    0.715010    0.642480   1.4779   83.07 -0.2429  0.0760  0.3188  1817.2493  0.203684 -425.405217 -425.394712 -425.393768 -425.442513  37.180 -2098.912811 -2112.761935 -2125.802827 -1946.063541
60413    gdb_60414                  CC(C)OCC1COC1       4.00413    0.694190    0.680190   2.2226   82.97 -0.2425  0.0809  0.3235  1786.6230  0.203752 -425.401452 -425.390939 -425.389995 -425.438891  37.036 -2096.550240 -2110.394343 -2123.435235 -1943.790704
60414    gdb_60415                  CC(O)CCC1CCC1       4.31538    0.624340    0.569230   1.4159   90.07 -0.2602  0.0734  0.3337  2030.2053  0.228065 -389.488423 -389.477865 -389.476921 -389.524827  39.181 -2287.458558 -2303.052156 -2317.279040 -2120.934612
60415    gdb_60416                  CC(O)CCC1CCO1       4.04354    0.663780    0.655430   1.1260   82.84 -0.2416  0.0771  0.3187  1844.2963  0.204413 -425.412681 -425.402323 -425.401379 -425.449232  37.398 -2103.596538 -2117.537906 -2130.578798 -1950.279774
60416    gdb_60417                  CC(O)CCC1COC1       4.39557    0.625890    0.573600   2.5008   82.29 -0.2414  0.0669  0.3083  1958.7248  0.204382 -425.406415 -425.395998 -425.395054 -425.443245  37.303 -2099.664567 -2113.568911 -2126.609803 -1946.522878
60417    gdb_60418                  CC(O)COC1CCC1       4.62965    0.693680    0.629390   2.1883   83.71 -0.2551  0.0805  0.3355  1841.9705  0.204584 -425.412969 -425.402850 -425.401906 -425.449033  37.215 -2103.777261 -2117.868603 -2130.909495 -1950.154900
60418    gdb_60419                  CC(O)COC1COC1       3.79838    0.771060    0.739680   2.3678   75.47 -0.2531  0.0629  0.3160  1616.0948  0.180646 -461.327076 -461.317063 -461.316119 -461.363596  35.509 -1913.545397 -1925.925522 -1937.780422 -1773.324119
60419    gdb_60420                 CC(C)CCCC(=O)C       4.22165    0.552950    0.510540   2.4814   90.59 -0.2411 -0.0069  0.2342  2254.8676  0.225324 -389.531255 -389.519406 -389.518462 -389.569990  41.702 -2314.336023 -2329.119508 -2343.346392 -2149.274801
60420    gdb_60421                 CC(C)CCCC(=O)N       4.26796    0.563390    0.512800   3.3615   87.01 -0.2427  0.0361  0.2788  2189.2787  0.215054 -405.602269 -405.590499 -405.589555 -405.641210  41.398 -2210.293776 -2224.237653 -2237.871542 -2051.739194
60421    gdb_60422                 CC(C)CCNC(=O)C       3.82406    0.619420    0.570730   3.4553   88.07 -0.2399  0.0391  0.2790  2054.4700  0.215000 -405.600134 -405.588342 -405.587398 -405.639945  40.990 -2208.954044 -2222.884117 -2236.518005 -2050.945396
60422    gdb_60423                 CC(C)CCNC(=O)N       4.16338    0.569040    0.563060   3.4908   84.27 -0.2410  0.0610  0.3019  2089.1133  0.204880 -421.660765 -421.649503 -421.648559 -421.698797  40.435 -2098.396371 -2111.769843 -2124.810735 -1945.648758
60423    gdb_60424                 CC(C)CCOC(=O)C       4.25774    0.602220    0.551320   1.9737   83.90 -0.2645  0.0203  0.2847  2081.8696  0.202449 -425.479961 -425.468449 -425.467505 -425.518729  39.667 -2145.815344 -2159.032566 -2172.073458 -1993.889767
60424    gdb_60425                 CC(C)CCOC(=O)N       4.37820    0.606000    0.553140   2.3860   80.00 -0.2638  0.0594  0.3232  2032.2265  0.192434 -441.543773 -441.532720 -441.531775 -441.581363  39.188 -2037.253777 -2049.869845 -2062.317114 -1890.966369
60425    gdb_60426         CC(C)C[NH2+]CC([O-])=O       3.37222    0.721860    0.677510   5.3741   79.28 -0.2475  0.0215  0.2690  1749.2149  0.193204 -441.523465 -441.513011 -441.512067 -441.560049  37.665 -2024.510324 -2037.502270 -2049.950166 -1877.591642
60426    gdb_60427                 CC(C)COCC(=O)C       4.29908    0.624480    0.574550   3.3245   84.42 -0.2443 -0.0098  0.2345  2024.5133  0.200915 -425.444829 -425.433108 -425.432164 -425.483803  40.149 -2123.769698 -2136.855770 -2149.896662 -1971.973388
60427    gdb_60428                 CC(C)COCC(=O)N       4.27833    0.635780    0.588540   3.6721   80.29 -0.2426  0.0383  0.2809  1933.7249  0.191421 -441.522444 -441.511135 -441.510191 -441.560366  39.570 -2023.869637 -2036.325063 -2048.772959 -1877.790562
60428    gdb_60429         CC(C)[NH2+]CCC([O-])=O       3.30285    0.769350    0.733400   6.3035   79.94 -0.2466  0.0297  0.2763  1655.5437  0.193440 -441.528710 -441.518423 -441.517478 -441.564913  37.300 -2027.801609 -2040.898349 -2053.345617 -1880.643845
60429    gdb_60430                 CC(C)OCCC(=O)C       4.29015    0.595080    0.549590   1.6398   84.09 -0.2445 -0.0106  0.2338  2093.8385  0.201034 -425.452885 -425.441162 -425.440217 -425.491973  40.311 -2128.824910 -2141.909728 -2154.949992 -1977.100136
60430    gdb_60431                 CC(C)OCCC(=O)N       4.37354    0.604730    0.550550   2.5491   80.45 -0.2427  0.0328  0.2755  2035.4227  0.190820 -441.524025 -441.512388 -441.511444 -441.563561  40.002 -2024.861729 -2037.111332 -2049.559228 -1879.795453
60431    gdb_60432         CC([NH3+])CCCC([O-])=O       3.04663    0.853040    0.744420   6.4160   79.48 -0.2401  0.0370  0.2771  1590.4019  0.193818 -441.528017 -441.517805 -441.516861 -441.563764  37.644 -2027.366745 -2040.510548 -2052.958444 -1879.922838
60432    gdb_60433         CC([NH3+])COCC([O-])=O       2.49575    1.115940    0.996200   6.5976   72.05 -0.2395  0.0307  0.2702  1291.8330  0.170015 -477.445016 -477.435259 -477.434315 -477.479993  35.715 -1838.949637 -1850.601225 -1861.863129 -1704.137486
60433    gdb_60434                 CC(O)CCCC(C)=O       4.42657    0.550090    0.517370   3.9088   83.51 -0.2403 -0.0065  0.2338  2190.8074  0.201559 -425.457727 -425.446086 -425.445141 -425.496545  40.589 -2131.863309 -2144.999582 -2158.039847 -1979.969108
60434    gdb_60435                 CC(O)CCCC(N)=O       4.40026    0.545740    0.532030   4.5716   79.96 -0.2417  0.0365  0.2782  2128.3268  0.191470 -441.528609 -441.517074 -441.516129 -441.567207  40.225 -2027.738230 -2040.051839 -2052.499108 -1882.083351
60435    gdb_60436                 CC(O)CCNC(C)=O       3.97492    0.635980    0.593150   3.6674   80.33 -0.2394  0.0373  0.2767  1944.2427  0.191478 -441.527019 -441.515531 -441.514587 -441.565663  39.922 -2026.740491 -2039.083593 -2051.531489 -1881.114477
60436    gdb_60437                 CC(O)CCNC(N)=O       4.09078    0.649620    0.599150   2.4221   76.51 -0.2419  0.0611  0.3030  1879.9544  0.181350 -457.588351 -457.577369 -457.576425 -457.625391  39.348 -1916.622702 -1928.394143 -1940.249043 -1776.367537
60437    gdb_60438                 CC(O)CCOC(C)=N       4.38691    0.604610    0.557760   2.5016   81.21 -0.2556  0.0373  0.2929  2039.4713  0.191253 -441.501553 -441.490298 -441.489354 -441.539512  39.359 -2010.760347 -2023.249658 -2035.697554 -1864.704489
60438    gdb_60439                 CC(O)CCOC(C)=O       4.53987    0.604180    0.557890   2.8441   77.03 -0.2616  0.0232  0.2848  2014.8641  0.178849 -461.406574 -461.395310 -461.394366 -461.445062  38.499 -1963.431108 -1975.026219 -1986.881119 -1824.444767
60439    gdb_60440                 CC(O)CCOC(N)=O       4.63107    0.602650    0.558120   3.8058   72.87 -0.2618  0.0594  0.3212  1973.5231  0.168667 -477.470281 -477.459425 -477.458481 -477.508228  38.066 -1854.803652 -1865.765607 -1877.027511 -1721.855203
60440    gdb_60441         CC(O)C[NH2+]CC([O-])=O       3.87325    0.671100    0.641970   6.0088   72.52 -0.2441  0.0249  0.2690  1774.5287  0.169758 -477.451727 -477.441533 -477.440589 -477.487998  36.375 -1843.160850 -1854.538216 -1865.800120 -1709.160696
60441    gdb_60442                 CC(O)COCC(C)=O       3.31312    0.909100    0.790390   4.6389   76.93 -0.2418 -0.0287  0.2130  1527.3262  0.178636 -461.374790 -461.363972 -461.363028 -461.411878  38.127 -1943.486362 -1955.361342 -1967.216242 -1803.621508
60442    gdb_60443                 CC(O)COCC(N)=O       4.38159    0.628630    0.584160   2.9347   72.96 -0.2453  0.0350  0.2803  1878.4181  0.167948 -477.445842 -477.434805 -477.433861 -477.483448  38.378 -1839.467960 -1850.316336 -1861.578240 -1706.305530
60443    gdb_60444          C[NH+](C)CCCC([O-])=O       2.65983    0.996290    0.868620   6.3626   79.59 -0.2358  0.0353  0.2712  1440.4440  0.193459 -441.517325 -441.507210 -441.506266 -441.552867  36.729 -2020.657419 -2033.862091 -2046.309987 -1873.084872
60444    gdb_60445                  CC(C)CCCC(C)C       3.70606    0.521290    0.506850   0.0789  100.81 -0.2928  0.0849  0.3778  2419.2118  0.272735 -354.783043 -354.770624 -354.769680 -354.821904  45.237 -2608.325872 -2626.306515 -2642.905383 -2416.857816
60445    gdb_60446                  CC(C)CCCC(C)O       3.91158    0.525030    0.510780   1.3906   93.97 -0.2614  0.0736  0.3350  2347.6166  0.249235 -390.709722 -390.697574 -390.696630 -390.747946  44.053 -2425.983052 -2442.356017 -2457.768893 -2247.230211
60446    gdb_60447                  CC(C)CCOC(C)C       3.76475    0.584070    0.527410   0.9602   94.42 -0.2450  0.0833  0.3283  2246.6900  0.248692 -390.704454 -390.692245 -390.691301 -390.743050  43.769 -2422.677335 -2439.012021 -2454.424897 -2244.157927
60447    gdb_60448                  CC(C)COCC(C)C       3.78622    0.591040    0.577210   0.7613   94.28 -0.2494  0.0853  0.3347  2157.1436  0.248793 -390.705202 -390.693026 -390.692081 -390.743558  43.611 -2423.146711 -2439.502106 -2454.914354 -2244.476701
60448    gdb_60449                  CC(C)COCC(C)O       3.89103    0.615440    0.553040   1.6089   86.91 -0.2548  0.0754  0.3302  2085.8907  0.225299 -426.628942 -426.617022 -426.616078 -426.667066  42.431 -2238.959642 -2253.697946 -2267.924830 -2073.258988
60449    gdb_60450                  CC(O)CCCC(C)O       4.07259    0.521620    0.512750   2.7691   86.55 -0.2565  0.0715  0.3280  2288.9154  0.225536 -426.636721 -426.624800 -426.623856 -426.674830  42.930 -2243.841035 -2258.578711 -2272.805595 -2078.130968
60450    gdb_60451                  CC(O)CCOC(C)C       3.94074    0.587480    0.532760   0.4703   87.20 -0.2434  0.0723  0.3157  2174.8462  0.225114 -426.631599 -426.619643 -426.618699 -426.670053  42.597 -2240.626934 -2255.342647 -2269.569531 -2075.133357
60451    gdb_60452                  CC(O)COCC(C)O       2.92391    0.913410    0.806980   2.5155   79.56 -0.2372  0.0640  0.3013  1550.4760  0.203276 -462.556301 -462.545371 -462.544427 -462.592724  40.004 -2057.043528 -2070.625333 -2083.666225 -1903.390419
60452    gdb_60453                  CC(C)CCCC1CC1       4.49824    0.535730    0.501280   0.1600   97.39 -0.2696  0.0861  0.3557  2328.8712  0.250940 -353.559055 -353.547819 -353.546875 -353.596498  41.406 -2468.114006 -2485.059887 -2500.472763 -2289.127104
60453    gdb_60454                  CC(C)CCCC1CO1       4.59513    0.545140    0.509600   1.6875   90.49 -0.2619  0.0848  0.3467  2241.3596  0.227131 -389.481978 -389.471034 -389.470090 -389.519141  39.603 -2283.414262 -2298.765642 -2312.992526 -2117.366596
60454    gdb_60455                  CC(C)CCCN1CC1       4.68538    0.539470    0.521100   1.0303   94.54 -0.2293  0.0851  0.3144  2258.4864  0.239123 -369.592930 -369.581866 -369.580922 -369.630218  40.351 -2340.766702 -2356.931334 -2371.751214 -2168.059910
60455    gdb_60456                  CC(C)CCOC1CC1       4.70084    0.566430    0.544600   0.9976   90.97 -0.2415  0.0828  0.3244  2170.2216  0.226726 -389.476120 -389.465138 -389.464193 -389.513390  39.931 -2279.738314 -2295.065849 -2309.292106 -2113.757791
60456    gdb_60457                  CC(C)COCC1CC1       4.64565    0.586880    0.565950   0.7579   91.15 -0.2483  0.0880  0.3363  2111.1311  0.227030 -389.478722 -389.467757 -389.466813 -389.515866  39.702 -2281.371093 -2296.709295 -2310.936179 -2115.311504
60457    gdb_60458                  CC(C)COCC1CN1       4.71243    0.592230    0.570070   2.3460   87.75 -0.2444  0.0781  0.3225  2067.0739  0.215847 -405.518116 -405.507307 -405.506363 -405.555194  38.690 -2157.487011 -2172.033925 -2185.667813 -1997.763380
60458    gdb_60459                  CC(C)COCC1CO1       4.75803    0.605840    0.561320   2.3208   84.15 -0.2560  0.0837  0.3396  2038.6812  0.202894 -425.399498 -425.388739 -425.387795 -425.436630  38.027 -2095.324087 -2109.013823 -2122.054715 -1942.371906
60459    gdb_60460                  CC(C)OCCC1CC1       4.66041    0.563170    0.543210   0.9599   90.97 -0.2455  0.0880  0.3335  2177.6897  0.226845 -389.480752 -389.469706 -389.468761 -389.518300  39.933 -2282.644936 -2297.932310 -2312.158567 -2116.838861
60460    gdb_60461                  CC(C)OCCC1CO1       4.77771    0.584170    0.545050   1.2321   84.03 -0.2492  0.0869  0.3361  2087.2541  0.202773 -425.403483 -425.392618 -425.391674 -425.441481  38.223 -2097.824710 -2111.447931 -2124.488823 -1945.415952
60461    gdb_60462                  CC(C)OCCN1CC1       4.80154    0.581590    0.560920   0.9642   87.94 -0.2326  0.0864  0.3190  2095.6366  0.215154 -405.513659 -405.502804 -405.501859 -405.550962  38.848 -2154.690203 -2169.208252 -2182.841512 -1995.107762
60462    gdb_60463                  CC(O)CCCC1CC1       4.68101    0.540480    0.507360   1.3503   90.25 -0.2598  0.0736  0.3334  2254.5075  0.227289 -389.485924 -389.474928 -389.473984 -389.523159  40.264 -2285.890413 -2301.209162 -2315.436046 -2119.887927
60463    gdb_60464                  CC(O)CCCC1CO1       5.03103    0.527650    0.512130   2.8268   83.40 -0.2600  0.0714  0.3314  2205.1191  0.203400 -425.408870 -425.398141 -425.397196 -425.445862  38.493 -2101.205101 -2114.913663 -2127.953928 -1948.165069
60464    gdb_60465                  CC(O)CCCN1CC1       4.88895    0.561210    0.525690   1.3215   87.60 -0.2265  0.0725  0.2990  2161.4432  0.215625 -405.519598 -405.508793 -405.507849 -405.556529  39.163 -2158.416979 -2172.966403 -2186.600291 -1998.601105
60465    gdb_60466                  CC(O)CCOC1CC1       4.80145    0.586740    0.550250   0.5357   83.69 -0.2412  0.0709  0.3121  2077.0775  0.203179 -425.403040 -425.392327 -425.391382 -425.440015  38.740 -2097.546724 -2111.265326 -2124.305590 -1944.496024
60466    gdb_60467                  CC(O)COCC1CC1       2.67026    0.880870    0.785160   0.5638   82.25 -0.2400  0.0773  0.3173  1586.6582  0.203745 -425.399107 -425.388512 -425.387568 -425.435793  38.562 -2095.078731 -2108.871379 -2121.912271 -1941.846681
60467    gdb_60468                  CC(O)COCC1CN1       4.72447    0.608940    0.563380   2.4896   80.23 -0.2474  0.0730  0.3204  1982.6234  0.192431 -441.441915 -441.431398 -441.430453 -441.478660  37.464 -1973.336965 -1986.289378 -1998.736647 -1826.519312
60468    gdb_60469                  CC(O)COCC1CO1       3.87032    0.678730    0.653100   3.6030   76.55 -0.2588  0.0710  0.3298  1796.6971  0.179971 -461.325868 -461.315601 -461.314657 -461.362581  36.392 -1912.787367 -1925.008104 -1936.863004 -1772.687197
60469    gdb_60470                   CC(C)CCCCC#C       5.45464    0.469490    0.447140   0.8764   96.54 -0.2572  0.0592  0.3164  2494.8663  0.225860 -352.339947 -352.328250 -352.327306 -352.377950  42.110 -2330.964384 -2345.843878 -2360.070762 -2165.699849
60470    gdb_60471                   CC(C)CCCCC#N       5.50394    0.467200    0.445210   4.2926   91.43 -0.3098  0.0382  0.3480  2458.7796  0.215743 -368.449021 -368.437715 -368.436771 -368.486806  39.954 -2250.805130 -2265.040799 -2278.674687 -2091.781171
60471    gdb_60472                   CC(C)CCNCC#N       5.50467    0.489230    0.465000   4.3929   88.51 -0.2460  0.0237  0.2697  2354.8713  0.204391 -384.481357 -384.470177 -384.469233 -384.519070  39.181 -2122.492089 -2135.917644 -2148.958536 -1969.800324
60472    gdb_60473                   CC(C)CCOCC#C       5.45120    0.510380    0.482560   1.3067   90.17 -0.2539  0.0348  0.2887  2308.6910  0.201759 -388.251084 -388.239631 -388.238686 -388.288988  40.386 -2138.868819 -2152.123692 -2165.163956 -1986.657098
60473    gdb_60474                   CC(C)CCOCC#N       5.47323    0.508630    0.481180   4.7280   85.06 -0.2808  0.0116  0.2924  2273.3938  0.191518 -404.357245 -404.346160 -404.345216 -404.395002  38.319 -2056.881631 -2069.478246 -2081.926142 -1910.955040
60474    gdb_60475                   CC(C)COCCC#C       5.83617    0.519320    0.493850   0.9494   89.88 -0.2566  0.0550  0.3117  2264.2715  0.202070 -388.259811 -388.248413 -388.247469 -388.297407  40.363 -2144.345090 -2157.634476 -2170.675368 -1991.940097
60475    gdb_60476                   CC(C)COCCC#N       5.88512    0.516900    0.491670   3.9433   84.86 -0.2720  0.0332  0.3053  2230.0411  0.191806 -404.367912 -404.356864 -404.355920 -404.405393  38.301 -2063.575269 -2076.195103 -2088.642999 -1917.475486
60476    gdb_60477                   CC(C)OCCCC#C       5.46530    0.505390    0.480170   1.4872   90.00 -0.2506  0.0578  0.3085  2319.1591  0.201689 -388.260891 -388.249375 -388.248431 -388.298997  40.649 -2145.022800 -2158.238139 -2171.279031 -1992.937836
60477    gdb_60478                   CC(C)OCCCC#N       5.51955    0.503250    0.478050   4.8377   84.94 -0.2621  0.0368  0.2989  2283.6099  0.191541 -404.369520 -404.358396 -404.357452 -404.407432  38.493 -2064.584304 -2077.156446 -2089.604342 -1918.754977
60478    gdb_60479                   CC(O)CCCCC#C       5.83364    0.469890    0.450410   1.4679   89.33 -0.2561  0.0593  0.3155  2425.4065  0.202341 -388.266889 -388.255491 -388.254547 -388.304407  40.909 -2148.786599 -2162.075984 -2175.116876 -1996.332660
60479    gdb_60480                   CC(O)CCCCC#N       5.97216    0.469560    0.449790   5.4388   84.53 -0.2726  0.0407  0.3133  2383.8198  0.192175 -404.376113 -404.365066 -404.364121 -404.413565  38.769 -2068.721470 -2081.341931 -2093.789200 -1922.603490
60480    gdb_60481                   CC(O)CCNCC#N       5.91057    0.489090    0.467740   4.0185   81.24 -0.2444  0.0239  0.2683  2288.5609  0.180885 -420.408160 -420.397278 -420.396334 -420.445401  37.979 -1940.227080 -1952.061900 -1963.916800 -1800.354069
60481    gdb_60482                   CC(O)CCOCC#C       5.82794    0.510330    0.486110   0.6604   82.88 -0.2530  0.0348  0.2878  2241.8706  0.178236 -424.178166 -424.166996 -424.166052 -424.215647  39.201 -1956.778885 -1968.433610 -1980.288510 -1817.416666
60482    gdb_60483                   CC(O)CCOCC#N       5.85270    0.509000    0.485190   4.0342   77.85 -0.2746  0.0119  0.2865  2204.9485  0.168013 -440.284391 -440.273606 -440.272662 -440.321686  37.111 -1874.831857 -1885.838993 -1897.100897 -1741.730296
60483    gdb_60484                   CC(O)COCCC#C       4.94602    0.560300    0.555090   1.6616   82.20 -0.2617  0.0491  0.3108  2039.2824  0.179024 -424.185956 -424.174991 -424.174047 -424.223223  38.805 -1961.667180 -1973.450544 -1985.305444 -1822.170674
60484    gdb_60485                   CC(O)COCCC#N       5.29589    0.543380    0.512450   3.3151   77.39 -0.2760  0.0299  0.3059  2087.4120  0.168383 -440.289507 -440.278746 -440.277802 -440.327160  37.134 -1878.042193 -1889.064389 -1900.326293 -1745.165280
60485    gdb_60486                   CC(C)CCCCC=O       5.46249    0.443490    0.425090   2.8660   91.74 -0.2474 -0.0185  0.2289  2590.3881  0.225942 -389.517425 -389.505789 -389.504845 -389.555842  40.809 -2305.657574 -2320.574718 -2334.801602 -2140.396803
60486    gdb_60487                   CC(C)CCCNC=O       3.98231    0.532800    0.511830   3.7340   88.16 -0.2489  0.0345  0.2833  2239.0651  0.215874 -405.589995 -405.578598 -405.577653 -405.628966  39.959 -2202.591731 -2216.769669 -2230.402929 -2044.055974
60487    gdb_60488                   CC(C)CCCOC=O       4.75623    0.501070    0.470760   4.2585   84.73 -0.2762  0.0102  0.2863  2331.8930  0.203102 -425.461774 -425.450582 -425.449638 -425.500025  38.801 -2134.402838 -2147.820862 -2160.861754 -1982.152839
60488    gdb_60489                   CC(C)CCOCC=O       5.89655    0.472670    0.450250   3.0470   84.53 -0.2556 -0.0264  0.2292  2429.1235  0.201408 -425.432240 -425.420677 -425.419733 -425.470984  39.398 -2115.869987 -2129.055206 -2142.096098 -1963.929350
60489    gdb_60490                   CC(C)COCCC=O       5.80767    0.488750    0.467800   2.8235   85.14 -0.2537 -0.0254  0.2284  2357.2360  0.201743 -425.436047 -425.424564 -425.423619 -425.474592  39.253 -2118.258913 -2131.494333 -2144.534598 -1966.193402
60490    gdb_60491                   CC(C)OCCCC=O       5.55139    0.475710    0.454290   3.1233   85.34 -0.2504 -0.0205  0.2299  2412.9335  0.201609 -425.438908 -425.427388 -425.426444 -425.477751  39.411 -2120.054217 -2133.266419 -2146.307311 -1968.175703
60491    gdb_60492                   CC(C)OCCNC=O       4.22475    0.628630    0.572560   4.1687   81.89 -0.2469  0.0360  0.2829  1963.2732  0.192105 -441.514038 -441.503089 -441.502144 -441.552030  38.182 -2018.594797 -2031.276126 -2043.723394 -1872.559647
60492    gdb_60493                   CC(C)OCCOC=O       2.59053    0.909500    0.707380   4.4485   77.00 -0.2677  0.0163  0.2840  1616.6669  0.179222 -461.384526 -461.373825 -461.372881 -461.421833  37.156 -1949.595789 -1961.544188 -1973.399088 -1809.868360
60493    gdb_60494                   CC(O)CCCCC=O       5.90114    0.443560    0.427290   3.2006   84.60 -0.2472 -0.0184  0.2288  2520.0175  0.202383 -425.444318 -425.432954 -425.432010 -425.482472  39.614 -2123.449040 -2136.759134 -2149.800026 -1971.138173
60494    gdb_60495                   CC(O)CCCNC=O       4.57775    0.519820    0.491280   3.5450   81.23 -0.2485  0.0350  0.2834  2231.7099  0.192361 -441.516929 -441.505834 -441.504890 -441.555192  38.741 -2020.408925 -2032.998638 -2045.446534 -1874.543831
60495    gdb_60496                   CC(O)CCCOC=O       4.83912    0.510580    0.479140   5.3043   77.65 -0.2739  0.0108  0.2847  2244.6471  0.179614 -461.388251 -461.377388 -461.376444 -461.425968  37.561 -1951.933260 -1963.780003 -1975.634903 -1812.463110
60496    gdb_60497                   CC(O)CCOCC=O       6.31536    0.473230    0.453350   3.0979   77.36 -0.2555 -0.0264  0.2291  2359.1422  0.177906 -461.359195 -461.347935 -461.346991 -461.397485  38.191 -1933.700359 -1945.297980 -1957.152880 -1794.589771
60497    gdb_60498                   CC(O)COCCC=O       5.89317    0.486200    0.464300   1.7044   77.76 -0.2559 -0.0278  0.2281  2294.8982  0.178227 -461.359784 -461.348558 -461.347613 -461.398180  38.069 -1934.069962 -1945.688918 -1957.543191 -1795.025890
60498    gdb_60499              CC(C1CC1)C(=O)C#C       2.08859    1.381850    0.936070   2.7901   82.38 -0.2556 -0.0557  0.1999  1289.1472  0.156350 -385.857977 -385.848111 -385.847166 -385.893607  35.676 -1892.875878 -1903.572397 -1914.240677 -1765.979126
60499    gdb_60500              CC(C1CC1)C(=O)C#N       2.07463    1.443340    0.932410   3.7523   77.26 -0.2831 -0.0825  0.2006  1257.7648  0.145747 -401.959471 -401.949925 -401.948980 -401.994762  33.878 -1807.960106 -1817.968247 -1828.043531 -1687.228001
60500    gdb_60501              CC(C1CN1)C(=O)C#C       3.06414    1.007710    0.896690   3.4893   79.07 -0.2447 -0.0624  0.1823  1345.1068  0.145149 -401.896580 -401.886856 -401.885912 -401.932203  34.662 -1768.495437 -1778.391881 -1788.467793 -1647.971666
60501    gdb_60502              CC(C1CN1)C(=O)C#N       3.12008    1.010880    0.886210   2.3703   73.80 -0.2600 -0.0907  0.1693  1322.9910  0.134507 -417.996714 -417.987290 -417.986346 -418.032057  32.891 -1682.726252 -1691.921769 -1701.404685 -1568.404152
60502    gdb_60503              CC(C1CO1)C(=O)C#C       3.19870    1.000820    0.881470   2.3463   75.42 -0.2618 -0.0639  0.1979  1333.3298  0.132361 -421.779638 -421.770005 -421.769061 -421.815259  33.903 -1707.384218 -1716.449213 -1725.932129 -1593.596756
60503    gdb_60504              CC(C1CO1)C(=O)C#N       3.23698    1.002180    0.874640   2.1026   70.15 -0.2826 -0.0925  0.1900  1310.7966  0.121719 -437.879390 -437.870051 -437.869107 -437.914784  32.128 -1621.375324 -1629.735627 -1638.625547 -1513.822792
60504    gdb_60505              CC(N1CC1)C(=O)C#C       3.08784    1.138530    0.980820   2.0896   80.66 -0.2239 -0.0639  0.1600  1251.9259  0.144675 -401.887935 -401.878341 -401.877397 -401.922917  34.661 -1763.070622 -1773.048642 -1783.124554 -1642.144617
60505    gdb_60506              CC(N1CC1)C(=O)C#N       2.32573    1.212210    1.112580   4.4990   74.31 -0.2621 -0.0851  0.1769  1199.8704  0.133779 -417.991773 -417.982330 -417.981386 -418.027257  32.917 -1679.625730 -1688.809324 -1698.292240 -1565.392109
60506    gdb_60507              CN(C1CC1)C(=N)C#N       3.33199    1.124190    0.905820   3.2133   80.57 -0.2432 -0.0420  0.2012  1282.6324  0.147312 -398.119756 -398.110406 -398.109461 -398.154348  33.556 -1747.665276 -1757.795781 -1767.871066 -1626.134353
60507    gdb_60508              CN(C1CC1)C(=O)C#C       3.66930    1.038700    0.868450   3.6449   83.03 -0.2315 -0.0245  0.2070  1336.8211  0.145672 -401.915441 -401.905911 -401.904967 -401.950462  34.540 -1780.330884 -1790.349065 -1800.424977 -1659.429353
60508    gdb_60509              CN(C1CC1)C(=O)C#N       3.64956    1.046020    0.872110   5.3227   77.35 -0.2543 -0.0487  0.2056  1307.3376  0.135244 -418.018317 -418.009098 -418.008154 -418.053429  32.622 -1696.282329 -1705.606485 -1715.089401 -1581.815275
60509    gdb_60510              OC(C1CC1)C(=O)C#C       2.15406    1.440040    0.916260   3.1935   75.76 -0.2678 -0.0717  0.1962  1244.0643  0.133037 -421.785492 -421.776179 -421.775235 -421.820248  33.920 -1711.057656 -1720.323454 -1729.806370 -1596.727398
60510    gdb_60511              OC(C1CC1)C(=O)C#N       2.15124    1.465810    0.925380   1.9715   70.94 -0.2881 -0.0997  0.1884  1213.5231  0.122252 -437.884165 -437.875053 -437.874108 -437.918853  32.322 -1624.371680 -1632.874427 -1641.763719 -1516.376126
60511    gdb_60512              OC(C1CN1)C(=O)C#C       2.62526    1.235140    0.966060   2.8547   72.46 -0.2473 -0.0791  0.1682  1215.6723  0.122459 -437.827612 -437.818677 -437.817733 -437.861888  32.412 -1588.884163 -1597.497979 -1606.387899 -1480.630076
60512    gdb_60513              OC(C1CN1)C(=O)C#N       2.63059    1.238000    0.969740   2.4911   67.35 -0.2619 -0.1081  0.1538  1191.1898  0.111576 -453.924318 -453.915579 -453.914635 -453.958526  30.889 -1500.963877 -1508.811505 -1517.108429 -1399.044493
60513    gdb_60514              OC(C1CO1)C(=O)C#C       2.59748    1.273620    1.003470   3.5955   69.06 -0.2668 -0.0765  0.1902  1175.6308  0.109282 -457.706810 -457.697861 -457.696917 -457.741210  31.941 -1525.350760 -1533.067238 -1541.364162 -1423.912047
60514    gdb_60515              OC(C1CO1)C(=O)C#N       2.62422    1.266000    1.009210   2.6730   63.96 -0.2840 -0.1053  0.1787  1151.9907  0.098394 -473.803992 -473.795199 -473.794254 -473.838410  30.443 -1437.729168 -1444.654357 -1452.357658 -1342.679125
60515    gdb_60516              CC(C1CC1)C(=O)C=O       2.59612    1.038310    0.968750   1.1546   76.35 -0.2465 -0.0943  0.1523  1334.3075  0.156362 -423.033618 -423.023797 -423.022853 -423.069456  34.629 -1866.416334 -1877.140463 -1887.809371 -1739.394080
60516    gdb_60517              CC(C1CN1)C(=O)C=O       2.58930    1.037320    0.982820   1.0180   72.88 -0.2441 -0.1010  0.1431  1304.2800  0.145228 -439.072470 -439.062790 -439.061846 -439.108440  33.625 -1742.192142 -1752.115570 -1762.191482 -1621.630093
60517    gdb_60518              CC(C1CO1)C(=O)C=O       2.71911    1.028990    0.953700   0.6581   69.28 -0.2536 -0.1020  0.1516  1296.5259  0.132417 -458.955111 -458.945520 -458.944576 -458.991030  32.878 -1680.819252 -1689.909975 -1699.392891 -1566.962764
60518    gdb_60519              CC(N1CC1)C(=O)C=O       2.37800    1.322740    1.124620   2.0998   73.70 -0.2362 -0.0879  0.1483  1167.2671  0.144540 -439.060878 -439.051274 -439.050330 -439.095958  33.808 -1734.918058 -1744.889176 -1754.965088 -1613.797526
60519    gdb_60520              CN(C1CC1)C(=N)C=O       3.78575    0.984090    0.833630   3.6628   80.84 -0.2206 -0.0668  0.1539  1383.2639  0.158045 -419.185351 -419.175786 -419.174841 -419.220665  34.232 -1800.755047 -1811.639191 -1822.307471 -1673.043788
60520    gdb_60521              CN(C1CC1)C(=O)C=O       3.27592    1.077160    0.871240   2.7843   76.67 -0.2399 -0.0728  0.1671  1323.7136  0.145936 -439.090378 -439.080866 -439.079922 -439.126333  33.363 -1753.429573 -1763.458422 -1773.534334 -1632.858112
60521    gdb_60522              OC(C1CC1)C(=O)C=O       2.08872    1.460290    0.976250   1.3413   70.22 -0.2627 -0.1063  0.1564  1207.7287  0.133100 -458.958999 -458.949671 -458.948727 -458.993874  33.081 -1683.259007 -1692.514765 -1701.997681 -1568.747400
60522    gdb_60523              OC(C1CN1)C(=O)C=O       2.45926    1.286530    1.008100   1.2928   66.19 -0.2498 -0.1157  0.1342  1184.5752  0.122391 -475.000650 -474.991706 -474.990762 -475.035094  31.627 -1560.791213 -1569.398754 -1578.288674 -1452.386523
60523    gdb_60524              OC(C1CO1)C(=O)C=O       2.43298    1.325090    1.053430   1.0486   62.90 -0.2697 -0.1135  0.1562  1143.3030  0.109288 -494.880936 -494.871986 -494.871042 -494.915482  31.117 -1497.940539 -1505.655762 -1513.952686 -1396.337419
60524    gdb_60525              CC(C)(C)C(O)C1CC1       2.43381    1.167000    0.991630   1.5543   88.53 -0.2585  0.0824  0.3409  1373.3713  0.226441 -389.486189 -389.475301 -389.474356 -389.521385  41.872 -2286.056703 -2301.443223 -2315.669480 -2118.774726
60525    gdb_60526              CC(C)(C)C(O)C1CN1       2.46965    1.152420    0.989700   1.5349   84.79 -0.2457  0.0688  0.3145  1354.1742  0.215208 -405.524965 -405.514109 -405.513165 -405.560478  40.971 -2161.784820 -2176.302241 -2189.936129 -2001.079138
60526    gdb_60527              CC(C)(C)C(O)C1CO1       2.69645    1.145440    1.054550   1.5880   81.36 -0.2608  0.0733  0.3341  1299.4625  0.203227 -425.410682 -425.400350 -425.399406 -425.445383  39.485 -2102.342148 -2116.299830 -2129.340722 -1947.864492
60527    gdb_60528              CC(C)(O)C(O)C1CC1       2.53417    1.183690    0.997370   2.1994   81.50 -0.2525  0.0750  0.3275  1324.3999  0.203173 -425.420128 -425.409650 -425.408706 -425.454862  40.340 -2108.269598 -2122.135664 -2135.176556 -1953.812650
60528    gdb_60529              CC(C)(O)C(O)C1CN1       2.68683    1.138150    1.045780   2.1138   77.85 -0.2402  0.0475  0.2876  1285.9795  0.191733 -441.454429 -441.443912 -441.442968 -441.489400  39.683 -1981.189613 -1994.142026 -2006.589922 -1833.258758
60529    gdb_60530              CC(C)(O)C(O)C1CO1       2.83501    1.150810    1.049600   2.1270   74.36 -0.2521  0.0697  0.3218  1261.5777  0.179695 -461.340634 -461.330572 -461.329627 -461.375414  37.998 -1922.053164 -1934.402542 -1946.256814 -1780.740020
60530    gdb_60531              CC(C1CC1)C(C)(C)C       2.32651    1.162230    0.974810   0.0814   95.37 -0.2684  0.0794  0.3478  1423.7845  0.249974 -353.554865 -353.543731 -353.542787 -353.590709  43.077 -2465.484744 -2482.494630 -2497.907506 -2285.494455
60531    gdb_60532              CC(C1CC1)C(C)(C)O       2.37274    1.175410    0.983560   1.3570   88.41 -0.2591  0.0711  0.3302  1372.5829  0.226218 -389.486532 -389.475628 -389.474684 -389.521755  42.053 -2286.271938 -2301.648419 -2315.875303 -2119.006904
60532    gdb_60533              CC(C1CO1)C(C)(C)C       2.39576    1.153950    0.976360   1.7665   88.06 -0.2601  0.0724  0.3325  1379.7392  0.226010 -389.478767 -389.467835 -389.466891 -389.514468  41.384 -2281.399331 -2296.758241 -2310.985125 -2114.434246
60533    gdb_60534              CC(C1CO1)C(C)(C)O       2.56625    1.178140    1.053020   0.9209   81.27 -0.2623  0.0709  0.3333  1287.5065  0.202683 -425.408954 -425.398409 -425.397464 -425.443901  40.091 -2101.257812 -2115.081835 -2128.122100 -1946.934524
60534    gdb_60535              CC(N1CC1)C(C)(C)C       2.37646    1.231520    1.026870   0.9660   92.64 -0.2291  0.0792  0.3083  1355.7078  0.238119 -369.592231 -369.581326 -369.580382 -369.627451  42.075 -2340.328073 -2356.592479 -2371.412359 -2166.323593
60535    gdb_60536              CC(N1CC1)C(C)(C)O       2.47354    1.261660    1.037700   2.5002   85.75 -0.2425  0.0790  0.3215  1300.8717  0.215005 -405.526635 -405.516190 -405.515246 -405.561242  40.442 -2162.832760 -2177.608087 -2191.241975 -2001.558555
60536    gdb_60537              CC(C1CC1)C1(C)CC1       2.60568    1.185180    0.951270   0.1340   92.31 -0.2586  0.0894  0.3480  1378.1439  0.228100 -352.334696 -352.324644 -352.323700 -352.369521  39.204 -2327.669334 -2343.581080 -2357.807964 -2160.410576
60537    gdb_60538              CC(C1CC1)C1(C)CO1       2.38452    1.225340    1.057220   1.7117   85.07 -0.2545  0.0846  0.3391  1300.7621  0.203797 -388.264898 -388.254865 -388.253921 -388.299917  37.765 -2147.537228 -2161.683164 -2174.724056 -1993.515144
60538    gdb_60539              CC(C1CC1)C1(O)CC1       2.69514    1.210890    0.962020   1.5576   85.39 -0.2442  0.0891  0.3333  1325.0939  0.204526 -388.262821 -388.253084 -388.252140 -388.297190  38.016 -2146.233892 -2160.565570 -2173.606462 -1991.803927
60539    gdb_60540              CC(C1CO1)C1(C)CC1       2.69659    1.177490    0.950570   1.6903   84.97 -0.2577  0.0848  0.3425  1334.3583  0.204196 -388.258732 -388.248894 -388.247950 -388.293539  37.462 -2143.668008 -2157.936308 -2170.977200 -1989.512892
60540    gdb_60541              CC(C1CO1)C1(C)CO1       2.86694    1.124910    1.079920   2.1252   77.98 -0.2617  0.0825  0.3443  1254.1791  0.180241 -424.187134 -424.177477 -424.176533 -424.221705  35.833 -1962.406386 -1975.010531 -1986.865431 -1821.218116
60541    gdb_60542              CC(C1CO1)C1(O)CC1       2.81971    1.210590    1.049220   1.2330   77.71 -0.2576  0.0753  0.3329  1239.3443  0.180860 -424.182062 -424.172623 -424.171679 -424.216722  36.057 -1959.223660 -1971.964603 -1983.819503 -1818.091238
60542    gdb_60543              CC(N1CC1)C1(C)CC1       2.64393    1.256350    1.000160   1.0058   89.57 -0.2286  0.0856  0.3142  1313.2805  0.216372 -368.369608 -368.359791 -368.358847 -368.404270  38.112 -2200.972757 -2216.142787 -2229.776675 -2039.989088
60543    gdb_60544              CC(N1CC1)C1(C)CO1       2.79423    1.252220    0.978710   1.6586   82.13 -0.2362  0.0770  0.3132  1280.0232  0.192168 -404.298046 -404.288383 -404.287439 -404.332636  36.617 -2019.733725 -2033.222659 -2045.670555 -1871.819814
60544    gdb_60545              CC(N1CC1)C1(O)CC1       2.61699    1.244360    1.075840   2.3336   82.63 -0.2358  0.0768  0.3126  1251.2160  0.192684 -404.303554 -404.294018 -404.293073 -404.337582  36.844 -2023.190045 -2036.758672 -2049.205941 -1874.923473
60545    gdb_60546              CC1(CC1)C(O)C1CC1       2.55553    1.152670    1.025140   1.4985   85.37 -0.2589  0.0842  0.3431  1325.3429  0.204522 -388.264860 -388.254956 -388.254012 -388.299588  38.013 -2147.513383 -2161.740267 -2174.781159 -1993.308694
60546    gdb_60547              CC1(CC1)C(O)C1CN1       3.03349    1.092410    1.061220   2.5890   81.85 -0.2359  0.0655  0.3014  1282.8715  0.193827 -404.307597 -404.297982 -404.297038 -404.341745  36.786 -2025.727064 -2039.246118 -2051.694014 -1877.535793
60547    gdb_60548              CC1(CC1)C(O)C1CO1       3.06414    1.092280    1.073490   1.5813   78.30 -0.2610  0.0797  0.3407  1261.6757  0.181306 -424.189918 -424.180590 -424.179646 -424.223954  35.631 -1964.153371 -1976.963967 -1988.818867 -1822.629383
60548    gdb_60549              CC1(CN1)C(O)C1CC1       2.84463    1.205640    0.956410   2.6269   82.07 -0.2441  0.0743  0.3185  1305.5558  0.193925 -404.310775 -404.301337 -404.300393 -404.344987  36.460 -2027.721287 -2041.351410 -2053.799306 -1879.570178
60549    gdb_60550              CC1(CN1)C(O)C1CN1       2.92832    1.232650    1.058390   2.9276   78.13 -0.2363  0.0682  0.3044  1224.5281  0.183293 -420.352189 -420.343105 -420.342161 -420.386185  34.907 -1905.104774 -1918.067855 -1929.922755 -1763.195496
60550    gdb_60551              CC1(CN1)C(O)C1CO1       2.90259    1.263490    1.084860   2.7061   74.83 -0.2451  0.0734  0.3184  1192.9035  0.170097 -440.233046 -440.223959 -440.223014 -440.267134  34.469 -1842.612408 -1854.685053 -1865.946330 -1707.498425
60551    gdb_60552              CC1(CO1)C(O)C1CC1       2.87646    1.212630    0.959100   1.6741   78.24 -0.2586  0.0835  0.3421  1285.0050  0.181004 -424.193211 -424.183782 -424.182838 -424.227520  35.910 -1966.219758 -1978.966976 -1990.821876 -1824.867081
60552    gdb_60553              CC1(CO1)C(O)C1CN1       2.96862    1.238930    1.058510   2.5822   74.41 -0.2411  0.0717  0.3128  1206.4570  0.170362 -440.233506 -440.224447 -440.223503 -440.267532  34.393 -1842.901062 -1854.991278 -1866.253182 -1707.748173
60553    gdb_60554              CC1(CO1)C(O)C1CO1       2.96062    1.253830    1.088440   2.6751   71.10 -0.2599  0.0826  0.3425  1178.5179  0.157060 -460.115155 -460.105983 -460.105039 -460.149661  34.088 -1780.905683 -1792.036437 -1802.705345 -1652.791563
60554    gdb_60555              OC(C1CC1)C1(O)CC1       2.82196    1.209640    0.967640   2.5610   78.53 -0.2437  0.0683  0.3120  1283.0247  0.180771 -424.189850 -424.180158 -424.179213 -424.224281  36.994 -1964.110700 -1976.692883 -1988.547156 -1822.834579
60555    gdb_60556              OC(C1CN1)C1(O)CC1       2.85829    1.214180    0.978960   1.8047   75.13 -0.2487  0.0644  0.3131  1251.7598  0.169440 -440.229455 -440.219940 -440.218996 -440.263795  35.979 -1840.359023 -1852.163095 -1863.424999 -1705.403172
60556    gdb_60557              OC(C1CO1)C1(O)CC1       3.03397    1.182290    1.054480   1.6644   70.96 -0.2524  0.0668  0.3192  1204.0871  0.157459 -460.114151 -460.105087 -460.104142 -460.148083  34.539 -1780.275663 -1791.474189 -1802.142470 -1651.801353
60557    gdb_60558                CC(C1CC1)C1CC1C       2.26794    1.194030    0.879900   0.1634   92.86 -0.2619  0.0888  0.3507  1447.2403  0.228438 -352.336181 -352.326034 -352.325090 -352.371201  38.899 -2328.601185 -2344.453318 -2358.680202 -2161.464791
60558    gdb_60559                CC(C1CC1)C1CC1O       2.29044    1.268230    0.926820   1.5360   85.88 -0.2524  0.0792  0.3316  1356.4517  0.204823 -388.260878 -388.251030 -388.250086 -388.295544  37.637 -2145.014642 -2159.276667 -2172.317559 -1990.771047
60559    gdb_60560                CC(C1CC1)C1CN1C       2.37733    1.207340    0.892680   1.1608   89.70 -0.2194  0.0864  0.3058  1406.5824  0.216514 -368.367449 -368.357420 -368.356476 -368.402500  37.960 -2199.617965 -2214.654964 -2228.288852 -2038.878397
60560    gdb_60561                CC(C1CC1)C1OC1C       2.36505    1.165000    0.885630   1.7834   85.57 -0.2543  0.0829  0.3372  1411.2109  0.204057 -388.265214 -388.255137 -388.254193 -388.300614  37.454 -2147.735521 -2161.853846 -2174.894738 -1993.952518
60561    gdb_60562                CC(C1CC1O)N1CC1       2.85857    1.087880    0.909870   1.8430   82.85 -0.2261  0.0767  0.3028  1366.5095  0.192900 -404.295981 -404.286299 -404.285355 -404.330561  36.670 -2018.437919 -2031.914930 -2044.362826 -1870.517733
60562    gdb_60563                CC(C1CN1C)N1CC1       3.31531    0.990200    0.877070   1.5438   87.08 -0.2181  0.0808  0.2989  1435.7336  0.204497 -384.397885 -384.387913 -384.386969 -384.433522  37.101 -2070.112658 -2084.296244 -2097.337136 -1916.118184
60563    gdb_60564                CC(C1CO1)C1CC1C       2.34793    1.191570    0.877660   1.9125   85.46 -0.2575  0.0847  0.3422  1401.2586  0.204336 -388.259905 -388.249897 -388.248953 -388.295221  37.231 -2144.404076 -2158.565699 -2171.606591 -1990.568362
60564    gdb_60565                CC(C1CO1)C1CC1O       2.79629    1.081460    0.915450   2.3123   78.85 -0.2532  0.0758  0.3290  1354.2620  0.180961 -424.182810 -424.173181 -424.172237 -424.217704  35.837 -1959.693037 -1972.314753 -1984.169653 -1818.707452
60565    gdb_60566                CC(C1CO1)C1CN1C       2.46743    1.204610    0.891880   1.0096   82.33 -0.2270  0.0810  0.3080  1359.3778  0.192557 -404.290813 -404.280992 -404.280048 -404.325863  36.230 -2015.194953 -2028.584740 -2041.032636 -1867.569695
60566    gdb_60567                CC(C1CO1)C1OC1C       2.96262    1.001920    0.879320   2.2732   78.83 -0.2586  0.0833  0.3418  1409.1927  0.180328 -424.186504 -424.176713 -424.175769 -424.221889  35.577 -1962.011055 -1974.531115 -1986.386015 -1821.333577
60567    gdb_60568                CC(C1CO1)N1CC1C       2.42436    1.247280    0.916660   2.1743   82.62 -0.2290  0.0811  0.3101  1339.9031  0.192394 -404.295718 -404.285938 -404.284994 -404.330602  36.359 -2018.272884 -2031.688399 -2044.136295 -1870.543461
60568    gdb_60569                CC(C1OC1C)N1CC1       2.44239    1.319660    1.048380   1.6797   82.93 -0.2266  0.0822  0.3088  1263.2810  0.192633 -404.292341 -404.282603 -404.281659 -404.327385  36.246 -2016.153787 -2029.595657 -2042.043553 -1868.524764
60569    gdb_60570                CC1CC1C(O)C1CC1       2.88160    1.010670    0.860200   1.4609   85.88 -0.2527  0.0735  0.3262  1460.2582  0.204371 -388.261937 -388.251687 -388.250743 -388.297736  37.993 -2145.679174 -2159.688940 -2172.729832 -1992.146547
60570    gdb_60571                CC1CC1C(O)C1CN1       3.52966    0.946560    0.841870   2.9017   82.64 -0.2341  0.0617  0.2959  1456.3539  0.193930 -404.305282 -404.295467 -404.294523 -404.340260  36.582 -2024.274381 -2037.667933 -2050.115829 -1876.603943
60571    gdb_60572                CC1CC1C(O)C1CO1       3.57377    0.954340    0.846360   1.4058   79.12 -0.2586  0.0833  0.3420  1431.3337  0.181351 -424.188204 -424.178680 -424.177736 -424.223026  35.464 -1963.077820 -1975.765425 -1987.620325 -1822.047055
60572    gdb_60573                CC1NC1C(O)C1CC1       2.84102    1.028640    0.876290   2.2573   82.65 -0.2401  0.0718  0.3120  1428.8113  0.193117 -404.305011 -404.294888 -404.293944 -404.340756  37.134 -2024.104326 -2037.304605 -2049.752501 -1876.915187
60573    gdb_60574                CC1NC1C(O)C1CN1       3.60599    0.942150    0.844210   3.0481   79.35 -0.2348  0.0584  0.2933  1438.8623  0.182556 -420.348221 -420.338480 -420.337536 -420.383307  35.791 -1902.614818 -1915.165626 -1927.020526 -1761.389525
60574    gdb_60575                CC1NC1C(O)C1CO1       3.61699    0.947400    0.852760   0.8699   75.71 -0.2470  0.0755  0.3225  1413.6745  0.170095 -440.231677 -440.222282 -440.221338 -440.266642  34.588 -1841.753348 -1853.632721 -1864.894625 -1707.189690
60575    gdb_60576                CC1OC1C(O)C1CC1       2.74771    1.052150    0.902300   1.1845   78.97 -0.2529  0.0672  0.3200  1393.0263  0.180187 -424.188290 -424.178205 -424.177260 -424.224212  36.459 -1963.131786 -1975.467358 -1987.321631 -1822.791281
60576    gdb_60577                CC1OC1C(O)C1CN1       3.64522    0.941860    0.851930   3.6798   75.74 -0.2387  0.0494  0.2881  1417.8555  0.169625 -440.230013 -440.220359 -440.219415 -440.265158  35.083 -1840.709173 -1852.426021 -1863.687925 -1706.258467
60577    gdb_60578                CC1OC1C(O)C1CO1       3.64266    0.948210    0.865030   1.0465   72.03 -0.2599  0.0763  0.3362  1389.8671  0.157330 -460.114267 -460.105017 -460.104072 -460.149013  33.790 -1780.348455 -1791.430263 -1802.098544 -1652.384937
60578    gdb_60579                CN1CC1C(O)C1CC1       2.97677    1.033730    0.875890   1.5159   82.80 -0.2233  0.0711  0.2944  1413.6873  0.192681 -404.293450 -404.283431 -404.282487 -404.328875  36.928 -2016.849694 -2030.115234 -2042.563130 -1869.459753
60579    gdb_60580                CN1CC1C(O)C1CN1       3.64608    0.966860    0.860990   2.5921   79.54 -0.2326  0.0547  0.2873  1408.2778  0.182008 -420.335232 -420.325533 -420.324589 -420.370100  35.662 -1894.464104 -1907.041267 -1918.896167 -1753.102014
60580    gdb_60581                CN1CC1C(O)C1CO1       3.71189    0.977890    0.867130   2.3238   75.98 -0.2267  0.0785  0.3052  1380.1560  0.169605 -440.218802 -440.209488 -440.208544 -440.253315  34.435 -1833.674169 -1845.604370 -1856.866274 -1698.826878
60581    gdb_60582                OC(C1CC1)C1CC1O       3.57080    0.945090    0.852770   3.1804   78.97 -0.2252  0.0608  0.2860  1422.5076  0.181828 -424.187875 -424.178542 -424.177598 -424.222379  35.761 -1962.871370 -1975.678829 -1987.533729 -1821.641057
60582    gdb_60583                OC(C1CN1)C1CC1O       3.65217    0.942450    0.855810   1.9671   75.43 -0.2303  0.0545  0.2848  1394.0217  0.170681 -440.227387 -440.218221 -440.217277 -440.261847  34.731 -1839.061334 -1851.084407 -1862.346311 -1704.180785
60583    gdb_60584                OC(C1CO1)C1CC1O       3.78065    1.020940    0.934250   3.1476   71.27 -0.2283  0.0684  0.2967  1288.6307  0.158609 -460.112212 -460.103532 -460.102588 -460.145907  33.248 -1779.058924 -1790.498413 -1801.167321 -1650.435894
60584    gdb_60585                CC(C1CC1)C1CCC1       2.80728    1.050980    0.818620   0.1185   92.80 -0.2644  0.0865  0.3509  1504.2981  0.229300 -352.338200 -352.328503 -352.327559 -352.372901  37.319 -2329.868126 -2346.002637 -2360.229521 -2162.531556
60585    gdb_60586                CC(C1CC1)C1CCO1       2.73564    1.150230    0.874690   1.5781   85.79 -0.2382  0.0866  0.3248  1402.4832  0.205378 -388.262053 -388.252456 -388.251512 -388.297060  35.684 -2145.751965 -2160.171495 -2173.212387 -1991.722351
60586    gdb_60587                CC(C1CC1)C1COC1       2.84142    1.056360    0.825650   2.0190   85.04 -0.2403  0.0802  0.3205  1448.5193  0.205521 -388.256359 -388.246785 -388.245840 -388.291323  35.541 -2142.178929 -2156.612891 -2169.653156 -1988.122332
60587    gdb_60588                CC(C1CCO1)N1CC1       3.04009    1.125570    0.880470   1.9004   82.64 -0.2352  0.0822  0.3174  1368.2356  0.193742 -404.297166 -404.287823 -404.286878 -404.331799  34.613 -2019.181517 -2032.871254 -2045.318522 -1871.294589
60588    gdb_60589                CC(C1CO1)C1CCC1       2.94252    1.030320    0.813280   1.8116   85.50 -0.2597  0.0858  0.3455  1466.0107  0.205314 -388.261604 -388.252091 -388.251147 -388.296423  35.603 -2145.470214 -2159.942454 -2172.983346 -1991.322628
60589    gdb_60590                CC(C1CO1)C1CCO1       3.43764    1.023160    0.869970   2.4912   78.59 -0.2445  0.0769  0.3214  1384.2992  0.181726 -424.184089 -424.174760 -424.173816 -424.219140  33.806 -1960.495621 -1973.305589 -1985.160490 -1819.608555
60590    gdb_60591                CC(C1CO1)C1COC1       3.49297    0.973650    0.837280   2.1062   78.01 -0.2451  0.0733  0.3184  1409.1964  0.181880 -424.177680 -424.168406 -424.167462 -424.212656  33.593 -1956.473916 -1969.318397 -1981.173297 -1815.539787
60591    gdb_60592                CC(C1COC1)N1CC1       2.97740    1.097810    0.856860   1.9056   82.22 -0.2374  0.0779  0.3153  1386.3244  0.193760 -404.291866 -404.282514 -404.281570 -404.326536  34.504 -2015.855720 -2029.539809 -2041.987705 -1867.992009
60592    gdb_60593                OC(C1CC1)C1CCC1       3.46375    0.923880    0.852460   1.5078   86.03 -0.2576  0.0724  0.3300  1482.2027  0.205794 -388.264198 -388.254579 -388.253635 -388.299200  36.151 -2147.097972 -2161.503696 -2174.544588 -1993.065220
60593    gdb_60594                OC(C1CC1)C1CCO1       2.85732    1.139720    0.880640   0.9934   78.62 -0.2377  0.0654  0.3030  1360.3109  0.181772 -424.186290 -424.176789 -424.175845 -424.221494  34.573 -1961.876768 -1974.578805 -1986.433705 -1821.085711
60594    gdb_60595                OC(C1CC1)C1COC1       3.65734    0.933040    0.865450   2.5415   78.28 -0.2425  0.0628  0.3053  1414.8233  0.182116 -424.181546 -424.172183 -424.171239 -424.216568  34.230 -1958.899865 -1971.688499 -1983.543399 -1817.994602
60595    gdb_60596                OC(C1CN1)C1CCC1       3.68204    0.975090    0.901070   1.6806   81.94 -0.2393  0.0490  0.2883  1391.9032  0.194925 -404.303423 -404.294158 -404.293214 -404.337961  34.896 -2023.107841 -2036.846523 -2049.294419 -1875.161299
60596    gdb_60597                OC(C1CN1)C1CCO1       3.62537    0.999800    0.868610   2.7511   75.15 -0.2402  0.0436  0.2838  1372.6511  0.170992 -440.225930 -440.216742 -440.215798 -440.260902  33.268 -1838.147053 -1850.156321 -1861.418225 -1703.587789
60597    gdb_60598                OC(C1CN1)C1COC1       3.79818    1.051320    1.014670   2.4061   74.10 -0.2407  0.0610  0.3017  1250.8229  0.172078 -440.223055 -440.214453 -440.213509 -440.256801  32.350 -1836.342965 -1848.719953 -1859.981857 -1701.014374
60598    gdb_60599                OC(C1CO1)C1CCC1       3.77245    0.996850    0.921760   1.6271   78.51 -0.2617  0.0787  0.3405  1351.6307  0.182658 -424.189524 -424.180656 -424.179711 -424.223544  33.615 -1963.906132 -1977.005383 -1988.859655 -1822.372105
60599    gdb_60600                OC(C1CO1)C1CCO1       3.77514    1.010050    0.880810   1.0491   71.44 -0.2436  0.0690  0.3126  1339.0986  0.158800 -460.112815 -460.104046 -460.103102 -460.147192  31.969 -1779.437311 -1790.820952 -1801.489860 -1651.242243
60600    gdb_60601                OC(C1CO1)C1COC1       3.83189    1.022710    0.955210   3.2872   70.78 -0.2419  0.0704  0.3122  1275.1396  0.158923 -460.106493 -460.097789 -460.096845 -460.140731  31.783 -1775.470200 -1786.894628 -1797.563536 -1647.187907
60601    gdb_60602               CC(=O)C(O)C1CC1O       2.87350    1.126920    0.887140   2.4512   72.23 -0.2604 -0.0291  0.2313  1313.1921  0.156361 -460.162993 -460.153097 -460.152153 -460.199076  35.725 -1810.924458 -1821.600896 -1832.269804 -1683.799920
60602    gdb_60603               CC(C1CC1C)C(C)=O       2.56344    1.055780    0.903420   2.6842   86.48 -0.2345 -0.0062  0.2283  1429.7783  0.202751 -388.307911 -388.297032 -388.296088 -388.344522  39.268 -2174.528273 -2188.143336 -2201.184228 -2021.505183
60603    gdb_60604               CC(C1CC1C)C(N)=O       2.74985    1.081720    0.855920   3.7126   82.60 -0.2343  0.0374  0.2717  1410.5287  0.192719 -404.379925 -404.369321 -404.368376 -404.416255  38.774 -2071.113535 -2084.011982 -2096.459251 -1924.291489
60604    gdb_60605       CC(C1CC1[NH3+])C([O-])=O       2.35148    1.359830    1.067940   6.3139   74.97 -0.2404  0.0356  0.2760  1205.2977  0.171608 -440.309191 -440.300119 -440.299175 -440.342905  34.595 -1890.394080 -1902.476139 -1913.738043 -1755.045409
60605    gdb_60606               CC(C1CC1O)C(C)=O       2.73983    1.019090    0.917660   2.7285   79.07 -0.2350 -0.0054  0.2296  1386.8216  0.179413 -424.230950 -424.220464 -424.219520 -424.267182  37.836 -1989.901320 -2001.985261 -2013.840161 -1849.755342
60606    gdb_60607               CC(C1CC1O)C(N)=O       2.70942    1.042330    0.949670   3.7577   75.61 -0.2368  0.0380  0.2748  1333.4775  0.168992 -440.303434 -440.292941 -440.291996 -440.340221  37.569 -1886.781511 -1897.971879 -1909.233156 -1753.361175
60607    gdb_60608               CC(C1CN1C)C(C)=O       2.13174    1.354000    1.096420   2.3837   82.77 -0.2211 -0.0179  0.2032  1258.2618  0.191316 -404.334038 -404.323494 -404.322550 -404.369882  38.082 -2042.319029 -2055.255127 -2067.703023 -1895.192014
60608    gdb_60609               CC(C1CN1C)C(N)=O       2.69979    1.075010    0.941870   3.9211   79.78 -0.2258  0.0297  0.2554  1349.3731  0.180944 -420.410471 -420.399996 -420.399052 -420.446383  37.802 -1941.677253 -1953.767469 -1965.622369 -1800.970283
60609    gdb_60610               CC(C1NC1C)C(C)=O       2.55090    1.089240    0.921370   2.5810   83.42 -0.2323 -0.0046  0.2276  1391.1487  0.191796 -404.353613 -404.342996 -404.342052 -404.389690  38.261 -2054.602518 -2067.492808 -2079.940704 -1907.621712
60610    gdb_60611               CC(C1NC1C)C(N)=O       2.69493    1.114560    0.904080   3.8878   79.56 -0.2334  0.0365  0.2699  1358.2863  0.182112 -420.428304 -420.418189 -420.417245 -420.463706  37.268 -1952.867621 -1965.183740 -1977.038641 -1811.840621
60611    gdb_60612       CC(C1[NH2+]C1C)C([O-])=O       2.26162    1.371030    1.097690   6.0375   75.16 -0.2482  0.0290  0.2772  1204.1769  0.170327 -440.307380 -440.297867 -440.296923 -440.342168  34.802 -1889.257662 -1901.062988 -1912.324892 -1754.582935
60612    gdb_60613               CC(C1OC1C)C(C)=O       2.57401    1.109510    0.926520   3.0411   79.59 -0.2401 -0.0109  0.2292  1364.6110  0.178718 -424.236819 -424.226168 -424.225224 -424.273278  37.655 -1993.584170 -2005.564572 -2017.419472 -1853.580637
60613    gdb_60614               CC(C1OC1C)C(N)=O       2.74025    1.124980    0.907810   3.3645   75.78 -0.2406  0.0301  0.2707  1336.1153  0.169107 -440.311232 -440.301135 -440.300191 -440.346778  36.744 -1891.674826 -1903.113688 -1914.375592 -1757.475751
60614    gdb_60615               CC(N1CC1C)C(C)=O       2.71014    1.081210    0.944600   2.7345   83.15 -0.2319 -0.0083  0.2235  1370.9432  0.190764 -404.342844 -404.332143 -404.331199 -404.379123  38.415 -2047.844874 -2060.682453 -2073.130349 -1900.990825
60615    gdb_60616               CC(N1CC1C)C(N)=O       2.84048    1.096590    0.938390   3.4855   79.70 -0.2316  0.0388  0.2703  1337.8490  0.181119 -420.418705 -420.408450 -420.407506 -420.454076  37.652 -1946.844162 -1959.072430 -1970.927330 -1805.797710
60616    gdb_60617       CC1CC1C([NH3+])C([O-])=O       2.86918    1.080200    0.857470   5.1373   75.05 -0.2463  0.0193  0.2655  1370.9403  0.170799 -440.306916 -440.297307 -440.296363 -440.342060  35.429 -1888.966497 -1900.711583 -1911.973487 -1754.515164
60617    gdb_60618               CC1CC1C(O)C(C)=O       2.76678    1.098530    0.868590   2.8673   79.59 -0.2555 -0.0239  0.2316  1386.6800  0.179647 -424.237387 -424.227065 -424.226120 -424.273315  37.373 -1993.940595 -2006.127448 -2017.981720 -1853.603855
60618    gdb_60619               CC1CC1C(O)C(N)=O       2.90156    1.098580    0.867480   3.9394   75.81 -0.2530  0.0203  0.2733  1357.9113  0.169754 -440.310011 -440.300064 -440.299120 -440.345229  36.779 -1890.908638 -1902.441626 -1913.703530 -1756.503740
60619    gdb_60620               CC1CC1N(C)C(C)=O       2.37599    1.272390    1.032050   3.6722   83.19 -0.2297  0.0344  0.2641  1280.5361  0.192278 -404.368140 -404.357614 -404.356670 -404.403936  37.919 -2063.718341 -2076.665734 -2089.113630 -1916.561206
60620    gdb_60621               CC1CC1N(C)C(N)=O       2.48974    1.337600    1.019340   3.4902   79.66 -0.2278  0.0567  0.2845  1249.9553  0.181949 -420.430080 -420.419987 -420.419043 -420.465008  37.324 -1953.982077 -1966.312002 -1978.166902 -1812.657638
60621    gdb_60622       CC1NC1C([NH3+])C([O-])=O       3.01039    1.071920    0.847780   5.4118   71.82 -0.2482  0.0158  0.2640  1358.0228  0.159413 -456.349564 -456.340070 -456.339125 -456.384547  34.669 -1767.124330 -1778.052399 -1788.720680 -1638.949342
60622    gdb_60623               CC1NC1C(O)C(C)=O       2.72008    1.098640    0.901450   2.5343   76.78 -0.2504 -0.0224  0.2281  1354.4708  0.168507 -440.281811 -440.271702 -440.270757 -440.317460  36.471 -1873.212884 -1884.644215 -1895.905492 -1739.078443
60623    gdb_60624               CC1NC1C(O)C(N)=O       2.80886    1.121040    0.916300   3.9595   72.66 -0.2548  0.0238  0.2786  1309.6987  0.159131 -456.357847 -456.348402 -456.347457 -456.392407  35.273 -1772.321987 -1783.280804 -1793.949085 -1643.881562
60624    gdb_60625       CC1OC1C([NH3+])C([O-])=O       3.04287    1.076990    0.856910   6.2257   68.19 -0.2573  0.0091  0.2664  1334.0343  0.146503 -476.230338 -476.220930 -476.219986 -476.265358  33.976 -1704.579880 -1714.673363 -1724.749275 -1583.165674
60625    gdb_60626               CC1OC1C(O)C(C)=O       2.74370    1.114140    0.910430   1.9266   72.87 -0.2651 -0.0286  0.2365  1327.4011  0.155575 -460.164920 -460.154850 -460.153906 -460.200804  35.743 -1812.133668 -1822.700919 -1833.369827 -1684.884255
60626    gdb_60627               CC1OC1C(O)C(N)=O       2.85484    1.132680    0.923960   3.0361   68.95 -0.2613  0.0162  0.2775  1285.2246  0.146157 -476.240215 -476.230810 -476.229866 -476.274818  34.689 -1710.777787 -1720.873151 -1730.949064 -1589.101909
60627    gdb_60628               CN(C1CC1O)C(C)=O       2.42575    1.355570    1.036710   3.1373   76.09 -0.2384  0.0223  0.2606  1213.5094  0.168896 -440.290434 -440.280439 -440.279495 -440.325474  36.455 -1878.623894 -1890.126761 -1901.388666 -1744.107300
60628    gdb_60629               CN(C1CC1O)C(N)=O       2.99647    1.077960    0.956160   3.9502   74.00 -0.2162  0.0616  0.2777  1293.3580  0.158849 -456.347608 -456.337952 -456.337008 -456.382444  35.834 -1765.896922 -1776.723335 -1787.392243 -1637.629690
60629    gdb_60630       CN1CC1C([NH3+])C([O-])=O       2.83342    1.116800    0.928440   4.4840   72.25 -0.2395  0.0154  0.2549  1296.7042  0.158962 -456.337856 -456.328380 -456.327436 -456.372833  34.481 -1759.777454 -1770.716819 -1781.385727 -1631.598701
60630    gdb_60631               CN1CC1C(O)C(C)=O       2.83638    1.129710    0.888020   3.0906   76.78 -0.2321 -0.0306  0.2015  1338.8273  0.167860 -440.267829 -440.257722 -440.256778 -440.303428  36.349 -1864.439053 -1875.871640 -1887.133544 -1730.273236
60631    gdb_60632               CN1CC1C(O)C(N)=O       2.98243    1.126430    0.887260   4.0718   72.86 -0.2324  0.0138  0.2463  1311.0860  0.157891 -456.340195 -456.330413 -456.329468 -456.375202  35.845 -1761.245198 -1771.992545 -1782.660825 -1633.085270
60632    gdb_60633               NC(=O)C(O)C1CC1O       3.01128    1.129570    0.884720   3.6471   68.38 -0.2599  0.0158  0.2757  1283.4349  0.146473 -476.235515 -476.226043 -476.225099 -476.270337  35.180 -1707.828494 -1717.881816 -1727.957728 -1586.290041
60633    gdb_60634       [NH3+]C(C1CC1O)C([O-])=O       2.51006    1.343300    1.032080   5.6144   67.85 -0.2273  0.0012  0.2286  1175.7477  0.148129 -476.233515 -476.224820 -476.223876 -476.267355  32.923 -1706.573476 -1717.114373 -1727.190285 -1584.418809
60634    gdb_60635       [NH3+]C1CC1C(O)C([O-])=O       2.66414    1.200220    1.098380   4.8709   67.48 -0.2450  0.0222  0.2672  1178.3154  0.148653 -476.239872 -476.231272 -476.230327 -476.273710  32.551 -1710.562551 -1721.163061 -1731.238345 -1588.406629
60635    gdb_60636               CC(=O)C(O)C1CCC1       2.81811    1.111890    0.850820   2.8925   79.50 -0.2598 -0.0250  0.2348  1384.6088  0.180789 -424.237492 -424.227714 -424.226769 -424.272951  35.701 -1994.006484 -2006.534701 -2018.388974 -1853.375442
60636    gdb_60637               CC(=O)C(O)C1CCO1       2.29387    1.402510    1.134910   1.7771   70.97 -0.2494 -0.0289  0.2205  1158.6787  0.157474 -460.161052 -460.151694 -460.150750 -460.195845  33.764 -1809.706463 -1820.720501 -1831.389409 -1681.772438
60637    gdb_60638               CC(=O)C(O)C1COC1       2.90703    1.118170    0.855620   2.2987   71.69 -0.2518 -0.0343  0.2175  1327.8532  0.156927 -460.154770 -460.145092 -460.144148 -460.190663  33.907 -1805.764452 -1816.577687 -1827.246595 -1678.520687
60638    gdb_60639               CC(C1CCC1)C(C)=O       2.74000    1.031660    0.889370   2.4230   86.02 -0.2374 -0.0084  0.2290  1444.0171  0.203954 -388.309100 -388.298739 -388.297795 -388.345559  37.504 -2175.274381 -2189.214494 -2202.255386 -2022.155910
60639    gdb_60640               CC(C1CCC1)C(N)=O       2.62337    1.093250    0.911610   3.2970   82.57 -0.2396  0.0353  0.2749  1382.4798  0.193653 -404.381859 -404.371559 -404.370614 -404.418249  37.194 -2072.327137 -2085.416347 -2097.863616 -1925.542742
60640    gdb_60641       CC(C1CC[NH2+]1)C([O-])=O       2.55128    1.324830    1.052080   6.0603   74.65 -0.2467  0.0288  0.2755  1206.1259  0.171767 -440.310822 -440.301929 -440.300985 -440.344844  33.046 -1891.417548 -1903.611930 -1914.873834 -1756.262149
60641    gdb_60642               CC(C1CCO1)C(C)=O       2.85301    1.075210    0.914670   2.1650   78.71 -0.2347 -0.0142  0.2206  1369.0512  0.180032 -424.232703 -424.222441 -424.221496 -424.269524  35.868 -1991.001343 -2003.225846 -2015.080119 -1851.224969
60642    gdb_60643               CC(C1CCO1)C(N)=O       2.73657    1.113850    0.950740   3.7335   75.36 -0.2373  0.0262  0.2634  1311.3962  0.170096 -440.304986 -440.295010 -440.294066 -440.341251  35.343 -1887.755405 -1899.270195 -1910.532099 -1754.007509
60643    gdb_60644       CC(C1C[NH2+]C1)C([O-])=O       2.93243    1.139690    0.866070   5.2234   74.78 -0.2523  0.0187  0.2710  1340.8039  0.171869 -440.331075 -440.321764 -440.320820 -440.365424  34.080 -1904.126487 -1916.058571 -1927.320475 -1769.176284
60644    gdb_60645               CC(C1COC1)C(C)=O       2.78023    1.060900    0.900360   2.9646   78.22 -0.2430 -0.0173  0.2257  1377.3621  0.180030 -424.226992 -424.216709 -424.215764 -424.263975  35.723 -1987.417639 -1999.628965 -2011.483237 -1847.742921
60645    gdb_60646               CC(C1COC1)C(N)=O       2.67216    1.101890    0.930540   2.8907   74.86 -0.2447  0.0259  0.2707  1320.6443  0.169992 -440.299397 -440.289295 -440.288351 -440.336210  35.276 -1884.248257 -1895.683981 -1906.945885 -1750.844236
60646    gdb_60647        CC([NH+]1CCC1)C([O-])=O       2.97527    1.130110    0.950320   5.1448   75.73 -0.2444  0.0202  0.2646  1291.5227  0.171009 -440.301470 -440.292377 -440.291433 -440.335753  33.435 -1885.549083 -1897.617964 -1908.879868 -1750.557465
60647    gdb_60648               CC(=O)N(C)C1CCC1       3.24737    1.013190    0.889470   3.4527   84.45 -0.2296  0.0339  0.2635  1415.4434  0.193722 -404.369985 -404.360044 -404.359100 -404.405365  36.197 -2064.876095 -2078.190581 -2090.638477 -1917.457916
60648    gdb_60649               CN(C1CCC1)C(=O)N       3.28369    1.024100    0.896490   3.6071   80.57 -0.2262  0.0614  0.2876  1377.0883  0.183493 -420.433292 -420.423736 -420.422792 -420.468034  35.555 -1955.997636 -1968.664533 -1980.519433 -1814.556480
60649    gdb_60650               CC(=O)N(C)C1COC1       3.39743    1.038470    0.910510   2.6741   76.30 -0.2385  0.0275  0.2660  1336.7064  0.169756 -440.286748 -440.276931 -440.275987 -440.322622  34.413 -1876.310896 -1887.925460 -1899.187364 -1742.317644
60650    gdb_60651               CN(C1COC1)C(=O)N       2.95108    1.216330    0.994020   5.2944   72.41 -0.2322  0.0491  0.2814  1230.4457  0.159737 -456.346960 -456.337581 -456.336636 -456.381688  33.778 -1765.490296 -1776.490529 -1787.158810 -1637.155293
60651    gdb_60652               NC(=O)C(O)C1CCC1       2.91222    1.116140    0.864140   4.0020   75.74 -0.2551  0.0196  0.2747  1348.5211  0.170657 -440.310289 -440.300732 -440.299788 -440.345296  35.311 -1891.083085 -1902.860802 -1914.122706 -1756.545783
60652    gdb_60653               NC(=O)C(O)C1CCO1       2.48006    1.414830    1.133770   3.2499   67.17 -0.2565  0.0166  0.2730  1119.8668  0.147758 -476.237801 -476.228951 -476.228007 -476.271909  32.730 -1709.262980 -1719.706612 -1729.782524 -1587.276485
60653    gdb_60654               NC(=O)C(O)C1COC1       2.97115    1.121850    0.876010   3.2515   68.13 -0.2515  0.0086  0.2600  1290.5730  0.146864 -476.227293 -476.217886 -476.216942 -476.262761  33.441 -1702.669115 -1712.763225 -1722.839137 -1581.536033
60654    gdb_60655       [NH3+]C(C1CCC1)C([O-])=O       2.69745    1.196200    0.991830   4.8846   74.59 -0.2495  0.0162  0.2657  1261.5529  0.172208 -440.307942 -440.298946 -440.298002 -440.342410  33.601 -1889.610322 -1901.740071 -1913.001975 -1754.734792
60655    gdb_60656       NC(C1CC[NH2+]1)C([O-])=O       2.57177    1.335620    1.062250   5.2110   70.87 -0.2414  0.0247  0.2661  1177.1160  0.161104 -456.355452 -456.346630 -456.345686 -456.389400  32.542 -1770.819103 -1782.168858 -1792.837766 -1641.994643
60656    gdb_60657       [NH3+]C(C1CCO1)C([O-])=O       2.93598    1.183640    0.925180   3.5332   67.56 -0.2541  0.0124  0.2665  1250.2564  0.148460 -476.233783 -476.224952 -476.224008 -476.268313  31.849 -1706.741649 -1717.197204 -1727.273116 -1585.019963
60657    gdb_60658       [NH3+]C(C1COC1)C([O-])=O       2.39195    1.335470    1.123870   5.8807   66.89 -0.2466  0.0101  0.2567  1145.8365  0.148441 -476.223443 -476.214626 -476.213682 -476.257886  31.801 -1700.253206 -1710.717546 -1720.793458 -1578.476927
60658    gdb_60659       OC(C1CC[NH2+]1)C([O-])=O       3.24743    1.170950    1.053010   4.8244   68.21 -0.2461  0.0123  0.2584  1178.6900  0.148382 -476.228822 -476.220151 -476.219206 -476.262842  31.786 -1703.628577 -1714.184533 -1724.259818 -1581.586861
60659    gdb_60660       OC(C1C[NH2+]C1)C([O-])=O       2.92362    1.238480    0.946290  14.0654   69.44 -0.1814 -0.0263  0.1551  1216.1211  0.148750 -476.176938 -476.168537 -476.167593 -476.210783  31.111 -1671.070900 -1681.796284 -1691.872196 -1548.919370
60660    gdb_60661               CC(N=C(N)C#C)C#N       3.23052    0.887270    0.775200   6.2978   81.41 -0.2571 -0.0357  0.2214  1456.9842  0.121802 -396.906743 -396.896888 -396.895944 -396.941753  35.441 -1614.340321 -1622.376829 -1631.266749 -1506.442659
60661    gdb_60662               CC(N=C(N)C#N)C#C       3.17710    0.887020    0.777320   4.9536   81.02 -0.2625 -0.0447  0.2178  1458.2406  0.121558 -396.901231 -396.891285 -396.890341 -396.936537  35.626 -1610.881491 -1618.860896 -1627.750816 -1503.169572
60662    gdb_60663               CC(N=C(N)C#N)C#N       3.21220    0.886890    0.777010   6.5776   75.46 -0.2833 -0.0599  0.2234  1430.6183  0.111242 -413.007729 -412.998125 -412.997181 -413.042718  33.648 -1529.105774 -1536.410606 -1544.707530 -1427.572307
60663    gdb_60664       CC([NH+]=C(C)N)C([O-])=O       2.99565    0.975260    0.814230   7.2138   75.39 -0.2407  0.0084  0.2491  1434.5452  0.157512 -456.402162 -456.391922 -456.390978 -456.437719  36.780 -1800.130048 -1810.589996 -1821.258904 -1672.315250
60664    gdb_60665       CC([NH+]=C(N)N)C([O-])=O       3.02695    0.981920    0.818010   7.2728   71.91 -0.2368  0.0229  0.2597  1397.7385  0.147481 -472.459299 -472.449556 -472.448612 -472.494262  35.834 -1687.379859 -1697.262498 -1707.338410 -1565.569694
60665    gdb_60666               CC(N=C(N)C=O)C#C       3.03419    0.983730    0.801570   2.2500   79.59 -0.2520 -0.0650  0.1870  1414.1594  0.133128 -417.989843 -417.980043 -417.979099 -418.024646  35.619 -1678.414638 -1687.374211 -1696.857127 -1563.753683
60666    gdb_60667               CC(N=C(N)C=O)C#N       3.67939    0.822100    0.739330   5.0173   75.12 -0.2676 -0.0786  0.1890  1494.9012  0.122096 -434.093123 -434.083218 -434.082273 -434.128627  34.300 -1594.619596 -1602.624101 -1611.513393 -1486.775899
60667    gdb_60668              CC(C=O)(C#C)C1CC1       2.00379    1.390750    1.324540   2.5675   81.04 -0.2516 -0.0326  0.2190  1145.8062  0.155364 -385.845602 -385.835640 -385.834696 -385.880814  36.388 -1885.110455 -1895.746732 -1906.415640 -1757.951403
60668    gdb_60669              CC(C=O)(C#C)C1CN1       1.82635    1.595580    1.254700   2.7954   77.69 -0.2443 -0.0364  0.2079  1122.8043  0.144438 -401.890760 -401.880999 -401.880055 -401.925611  35.267 -1764.843335 -1774.716561 -1784.792473 -1643.835127
60669    gdb_60670              CC(C=O)(C#C)C1CO1       2.12319    1.381710    1.245460   1.3999   74.15 -0.2566 -0.0355  0.2210  1122.0303  0.131513 -421.768490 -421.758848 -421.757903 -421.803288  34.512 -1700.388748 -1709.448095 -1718.930384 -1586.084846
60670    gdb_60671              CC(C=O)(C#C)N1CC1       2.10953    1.441420    1.287070   2.5184   78.32 -0.2514 -0.0269  0.2245  1115.7698  0.143544 -401.884280 -401.874544 -401.873599 -401.918999  35.397 -1760.777076 -1770.665991 -1780.741275 -1639.686037
60671    gdb_60672              CC(C=O)(C#N)C1CC1       2.03296    1.481850    1.189280   2.7365   75.94 -0.2777 -0.0552  0.2225  1137.2131  0.145305 -401.955067 -401.945500 -401.944556 -401.989786  34.301 -1805.196556 -1815.191519 -1825.267431 -1684.105517
60672    gdb_60673              CC(C=O)(C#N)C1CN1       2.07843    1.453060    1.190450   1.3280   73.35 -0.2662 -0.0559  0.2103  1120.6598  0.134017 -417.997191 -417.987734 -417.986789 -418.031938  33.323 -1683.025574 -1692.200383 -1701.682671 -1568.329479
60673    gdb_60674              CC(C=O)(C#N)C1CO1       1.89603    1.571540    1.242310   2.1837   69.01 -0.2765 -0.0579  0.2186  1090.2877  0.121182 -437.876879 -437.867488 -437.866544 -437.911803  32.557 -1619.799649 -1628.127321 -1637.017241 -1511.952188
60674    gdb_60675              CC(C=O)(C#N)N1CC1       2.15570    1.463950    1.285710   2.9882   73.71 -0.2450 -0.0569  0.1881  1088.1958  0.133138 -417.984740 -417.975352 -417.974408 -418.019088  33.518 -1675.212459 -1684.430566 -1693.913482 -1560.265988
60675    gdb_60676              OC(C=O)(C#C)C1CC1       1.94762    1.457210    1.336240   3.0236   74.15 -0.2526 -0.0305  0.2221  1100.6421  0.131639 -421.773076 -421.763374 -421.762430 -421.807884  35.157 -1703.266504 -1712.288201 -1721.771117 -1588.968877
60676    gdb_60677              OC(C=O)(C#C)C1CN1       2.01709    1.537370    1.172810   4.2389   71.67 -0.2494 -0.0462  0.2032  1108.2683  0.120465 -437.813819 -437.804168 -437.803223 -437.848684  34.221 -1580.228932 -1588.393451 -1597.282744 -1472.344447
60677    gdb_60678              OC(C=O)(C#C)C1CO1       2.04382    1.563590    1.178270   2.3683   67.66 -0.2529 -0.0444  0.2084  1084.5249  0.108378 -457.696906 -457.687810 -457.686866 -457.731097  32.718 -1519.135911 -1526.760145 -1535.057069 -1417.566049
60678    gdb_60679              OC(C=O)(C#N)C1CC1       2.23253    1.412910    1.171430   3.3727   69.61 -0.2903 -0.0673  0.2230  1112.6097  0.121906 -437.882391 -437.873378 -437.872434 -437.916424  32.564 -1623.258479 -1631.823349 -1640.713269 -1514.851907
60679    gdb_60680              OC(C=O)(C#N)C1CN1       2.03984    1.609480    1.113530   1.7443   66.49 -0.2708 -0.0757  0.1951  1093.5904  0.111068 -453.922864 -453.914146 -453.913202 -453.956640  31.267 -1500.051479 -1507.912285 -1516.209209 -1397.861011
60680    gdb_60681              OC(C=O)(C#N)C1CO1       2.06868    1.596200    1.130200   2.0910   62.81 -0.2937 -0.0731  0.2207  1073.7817  0.097947 -473.801385 -473.792671 -473.791727 -473.835298  30.706 -1436.093252 -1443.068015 -1450.771943 -1340.726317
60681    gdb_60682              CC(C=O)(C=O)C1CC1       2.13183    1.370270    1.227140   2.3784   76.35 -0.2492 -0.0525  0.1968  1152.3151  0.155650 -423.028252 -423.018402 -423.017457 -423.063316  35.135 -1863.049121 -1873.755052 -1884.423332 -1735.541174
60682    gdb_60683              CC(C=O)(C=O)C1CN1       1.90705    1.566970    1.255360   1.6492   72.97 -0.2491 -0.0599  0.1892  1109.5841  0.144415 -439.064898 -439.055265 -439.054320 -439.099856  34.138 -1737.440644 -1747.393564 -1757.468849 -1616.243556
60683    gdb_60684              CC(C=O)(C=O)C1CO1       1.91694    1.520380    1.203970   1.2557   68.63 -0.2544 -0.0470  0.2074  1117.2624  0.131706 -458.948911 -458.939244 -458.938300 -458.984405  33.374 -1676.928696 -1685.971728 -1695.454644 -1562.805517
60684    gdb_60685              CC(C=O)(C=O)N1CC1       2.35440    1.369960    1.219690   1.6665   73.27 -0.2315 -0.0508  0.1806  1120.3409  0.143722 -439.061454 -439.051810 -439.050866 -439.096154  34.286 -1735.279503 -1745.225521 -1755.301433 -1613.920518
60685    gdb_60686              C1CC1C(C=O)(C=O)O       1.84804    1.641770    1.227400   1.4110   69.06 -0.2557 -0.0648  0.1909  1099.4424  0.132152 -458.956131 -458.946740 -458.945796 -458.990946  33.540 -1681.459311 -1690.675536 -1700.158452 -1566.910053
60686    gdb_60687              OC(C=O)(C=O)C1CN1       1.95578    1.613750    1.162760   1.3994   67.12 -0.2560 -0.0701  0.1859  1092.7883  0.121595 -475.002244 -474.993295 -474.992351 -475.036350  32.012 -1561.791462 -1570.395866 -1579.285786 -1453.174675
60687    gdb_60688              OC(C=O)(C=O)C1CO1       1.96886    1.608460    1.168530   1.2313   63.01 -0.2641 -0.0708  0.1934  1078.5492  0.108558 -494.881145 -494.872213 -494.871268 -494.915289  31.468 -1498.071688 -1505.798207 -1514.094503 -1396.216310
60688    gdb_60689              CC(C)(C)N=C(C=O)N       3.18720    0.922410    0.853180   2.6345   84.39 -0.2426 -0.0578  0.1848  1458.2182  0.179206 -420.431819 -420.421039 -420.420095 -420.467139  39.866 -1955.073315 -1966.972141 -1978.827041 -1813.994860
60689    gdb_60690              CC1(CC1)N=C(C=O)N       3.67698    0.923330    0.898860   2.5352   81.28 -0.2379 -0.0624  0.1756  1377.3416  0.157511 -419.212393 -419.202851 -419.201907 -419.246693  35.698 -1817.724146 -1828.622722 -1839.291630 -1689.376592
60690    gdb_60691              C1CC(C1)N=C(C=O)N       4.98143    0.787240    0.725010   2.6612   82.80 -0.2415 -0.0613  0.1803  1563.1030  0.158917 -419.213506 -419.204336 -419.203392 -419.248072  33.743 -1818.422563 -1829.554573 -1840.223481 -1690.241927
60691    gdb_60692              C1C(CO1)N=C(C=O)N       5.08939    0.783880    0.727750   2.1193   74.64 -0.2497 -0.0696  0.1801  1509.4052  0.134891 -455.129901 -455.120763 -455.119818 -455.164918  32.118 -1629.626440 -1639.000797 -1648.483086 -1514.843749
60692    gdb_60693                C1CC1CN=C(C=O)N       4.47844    0.796420    0.721240   2.8940   81.00 -0.2420 -0.0598  0.1821  1564.0909  0.158614 -419.205551 -419.196122 -419.195178 -419.240588  34.458 -1813.430729 -1824.400214 -1835.069122 -1685.545650
60693    gdb_60694                NC(C=O)=NCC1CN1       4.59132    0.845860    0.739110   2.9030   77.40 -0.2426 -0.0578  0.1849  1489.7466  0.147853 -435.246723 -435.237666 -435.236722 -435.281159  33.047 -1690.662358 -1700.976096 -1711.052008 -1568.777520
60694    gdb_60695                NC(C=O)=NCC1CO1       4.42928    0.865470    0.772630   3.3522   73.71 -0.2406 -0.0603  0.1803  1437.3102  0.135214 -455.134037 -455.125169 -455.124225 -455.168146  32.180 -1632.221818 -1641.765602 -1651.248518 -1516.869348
60695    gdb_60696                 C#CCCN=C(C=O)N       6.08794    0.635300    0.605750   2.0504   81.13 -0.2491 -0.0661  0.1830  1767.8065  0.133411 -417.987386 -417.977451 -417.976507 -418.023313  35.225 -1676.872848 -1685.747708 -1695.230624 -1562.917214
60696    gdb_60697               C(CN=C(C=O)N)C#N       6.10249    0.629030    0.601110   2.3877   75.61 -0.2651 -0.0770  0.1881  1745.0010  0.123073 -434.095339 -434.085729 -434.084785 -434.131474  33.163 -1596.010156 -1604.199776 -1613.089696 -1488.562417
60697    gdb_60698               C(CN=C(C=O)N)C=O       4.37961    0.604200    0.541500   5.2015   75.62 -0.2502 -0.0697  0.1806  1916.2767  0.132011 -455.152963 -455.142680 -455.141735 -455.190148  34.676 -1644.098053 -1652.753912 -1662.236200 -1530.675801
60698    gdb_60699               CC(=O)C#CC(O)C=O       3.75488    0.664300    0.611630   4.2193   74.44 -0.2670 -0.0699  0.1971  1773.4243  0.107967 -457.749481 -457.739445 -457.738501 -457.786743  33.421 -1552.127196 -1559.161572 -1567.458496 -1452.484415
60699    gdb_60700               CC(C=O)C#CC(C)=O       3.33359    0.664910    0.599190   2.4607   81.81 -0.2612 -0.0579  0.2033  1840.0690  0.131217 -421.827633 -421.816940 -421.815996 -421.866526  35.262 -1737.501512 -1745.901348 -1755.384264 -1625.767260
60700    gdb_60701               CC(C=O)C#CC(N)=O       3.45383    0.647250    0.617920   3.4616   78.02 -0.2576 -0.0454  0.2122  1804.6961  0.120973 -437.898047 -437.887500 -437.886556 -437.936411  35.001 -1633.082760 -1640.685031 -1649.574951 -1527.393929
60701    gdb_60702               NC(=O)C#CC(O)C=O       3.92847    0.666800    0.609170   1.8062   70.14 -0.2655 -0.0581  0.2074  1736.0621  0.097704 -473.821186 -473.811264 -473.810320 -473.858133  33.128 -1448.518558 -1454.735289 -1462.439217 -1355.055485
60702    gdb_60703                CC(C=O)C#CC1CC1       3.41966    0.677360    0.601230   2.8805   88.80 -0.2352 -0.0250  0.2102  1871.9496  0.156769 -385.862321 -385.852217 -385.851273 -385.899661  35.133 -1895.601778 -1906.148949 -1916.817857 -1769.778065
60703    gdb_60704                CC(C=O)C#CC1CN1       3.50004    0.675960    0.599400   2.3435   85.38 -0.2379 -0.0325  0.2054  1842.8112  0.145615 -401.900622 -401.890661 -401.889717 -401.937921  34.128 -1771.031828 -1780.779553 -1790.855465 -1651.559762
60704    gdb_60705                CC(C=O)C#CC1CO1       3.75052    0.657920    0.599140   1.0451   80.82 -0.2492 -0.0347  0.2145  1823.4673  0.132619 -421.779104 -421.769213 -421.768269 -421.816770  33.400 -1707.049128 -1715.952226 -1725.435142 -1594.544922
60705    gdb_60706                OC(C=O)C#CC1CC1       4.71213    0.631480    0.593640   2.9886   81.43 -0.2490 -0.0409  0.2081  1852.7244  0.133542 -421.785880 -421.776372 -421.775428 -421.822231  33.289 -1711.301129 -1720.444563 -1729.927479 -1597.971749
60706    gdb_60707                OC(C=O)C#CC1CN1       4.81682    0.629620    0.595810   1.0900   77.64 -0.2475 -0.0479  0.1995  1817.2859  0.122373 -437.823871 -437.814510 -437.813566 -437.860347  32.265 -1586.536652 -1594.883149 -1603.773069 -1479.663084
60707    gdb_60708                OC(C=O)C#CC1CO1       4.95457    0.622350    0.586380   1.1455   73.47 -0.2658 -0.0498  0.2160  1813.4192  0.109454 -457.701964 -457.692728 -457.691784 -457.738029  31.505 -1522.309851 -1529.846234 -1538.143158 -1421.915941
60708    gdb_60709                 CC(C=O)C#CCC#C       3.63538    0.628420    0.582720   2.2806   84.00 -0.2478 -0.0297  0.2181  1884.5833  0.131479 -384.635211 -384.624680 -384.623736 -384.673880  35.817 -1753.430828 -1761.932948 -1771.415864 -1641.812038
60709    gdb_60710                 CC(C=O)C#CCC#N       3.75889    0.625330    0.576300   1.8114   79.12 -0.2599 -0.0395  0.2204  1858.6060  0.121190 -400.741679 -400.731521 -400.730577 -400.779958  33.742 -1671.636285 -1679.483285 -1688.373205 -1566.150140
60710    gdb_60711                 OC(C=O)C#CCC#C       3.30839    0.697690    0.604590   2.3409   76.13 -0.2619 -0.0456  0.2164  1759.2405  0.108338 -420.558232 -420.548352 -420.547408 -420.595493  33.913 -1568.792580 -1575.925475 -1584.222399 -1469.405195
60711    gdb_60712                 OC(C=O)C#CCC#N       4.23536    0.615140    0.574860   1.5419   71.62 -0.2760 -0.0558  0.2202  1822.4034  0.098058 -436.664127 -436.654625 -436.653681 -436.701433  31.808 -1486.638474 -1493.119387 -1500.823315 -1393.656701
60712    gdb_60713                 CC(C=O)C#CCC=O       3.18163    0.624750    0.547190   2.7990   80.41 -0.2502 -0.0390  0.2112  1950.8381  0.131240 -421.816841 -421.806261 -421.805317 -421.855816  34.744 -1730.729435 -1739.200179 -1748.683095 -1619.046639
60713    gdb_60714                 OC(C=O)C#CCC=O       5.09462    0.547100    0.522390   0.5934   73.00 -0.2597 -0.0515  0.2083  1993.4905  0.108025 -457.739954 -457.730002 -457.729058 -457.777914  32.866 -1546.148918 -1553.236005 -1561.532929 -1446.944138
60714    gdb_60715             CC(C=O)C(=O)C(N)=N       3.24380    1.008810    0.876520   4.6282   71.59 -0.2522 -0.0676  0.1846  1328.8051  0.133274 -455.179832 -455.169786 -455.168842 -455.215672  35.080 -1660.958592 -1669.763171 -1679.246087 -1546.692341
60715    gdb_60716             CC(=O)C(=N)N(C)C=N       3.20758    1.080120    0.891650   2.6500   78.75 -0.2356 -0.0578  0.1778  1325.0342  0.145773 -435.284983 -435.274700 -435.273755 -435.321637  35.223 -1714.670853 -1724.215264 -1734.290549 -1594.177829
60716    gdb_60717             CN(C=N)C(=N)C(=O)N       3.25812    1.102380    0.899320   3.7070   75.24 -0.2336 -0.0369  0.1966  1282.3714  0.135922 -451.358870 -451.348978 -451.348034 -451.394431  34.636 -1612.431439 -1621.332026 -1630.814942 -1497.629922
60717    gdb_60718     CN(C=[NH2+])C(=N)C([O-])=O       3.33361    1.094050    0.849770  13.1541   71.19 -0.1989 -0.0746  0.1243  1293.6552  0.123369 -471.210465 -471.201103 -471.200159 -471.245507  33.249 -1531.576904 -1539.921519 -1548.811439 -1423.187274
60718    gdb_60719             CC(=O)C(=O)N(C)C=N       3.32012    1.094520    0.861500   1.2819   74.42 -0.2489 -0.0727  0.1762  1321.7326  0.133684 -455.189101 -455.179076 -455.178131 -455.225213  34.209 -1666.774973 -1675.592730 -1685.075018 -1552.679404
60719    gdb_60720             CN(C=N)C(=O)C(=N)N       3.33739    1.121410    0.863760   2.4775   75.86 -0.2495 -0.0471  0.2024  1299.8677  0.136496 -451.360647 -451.351208 -451.350264 -451.395481  33.996 -1613.546522 -1622.731371 -1632.214287 -1498.288807
60720    gdb_60721             CN(C=N)C(=O)C(=O)N       3.38046    1.130550    0.851720   1.9402   71.06 -0.2491 -0.0583  0.1908  1284.1392  0.124107 -471.265589 -471.256085 -471.255141 -471.302818  33.254 -1566.167710 -1574.423219 -1583.313139 -1459.150443
60721    gdb_60722             CC(=O)C(=N)N(C)C=O       3.29459    1.082580    0.869370   4.4134   73.17 -0.2528 -0.0810  0.1718  1312.8077  0.133633 -455.183509 -455.173611 -455.172667 -455.219244  34.116 -1663.265943 -1672.163393 -1681.646309 -1548.933803
60722    gdb_60723             CN(C=O)C(=N)C(=O)N       3.26943    1.095500    0.898650   5.2665   69.50 -0.2501 -0.0506  0.1995  1260.8048  0.123544 -471.257328 -471.247686 -471.246742 -471.292480  33.625 -1560.983858 -1569.152770 -1578.042690 -1452.663255
60723    gdb_60724             CC(=O)C(=O)N(C)C=O       3.34460    1.090950    0.851680   2.5200   68.62 -0.2546 -0.0866  0.1680  1304.5045  0.121173 -475.085827 -475.075978 -475.075034 -475.121981  33.309 -1614.240547 -1622.280192 -1631.170112 -1506.908898
60724    gdb_60725             CN(C=O)C(=O)C(=N)N       3.35395    1.117540    0.858450   4.2950   70.09 -0.2589 -0.0608  0.1982  1279.8179  0.123911 -471.258163 -471.248854 -471.247910 -471.293011  33.182 -1561.507828 -1569.885701 -1578.775621 -1452.996462
60725    gdb_60726             CN(C=O)C(=O)C(=O)N       3.39662    1.123800    0.848880   3.0571   65.23 -0.2553 -0.0717  0.1835  1263.6595  0.111576 -491.162568 -491.153245 -491.152301 -491.198267  32.387 -1513.792044 -1521.272579 -1529.569503 -1412.552252
60726    gdb_60727             NC(=N)C(=O)C(O)C=O       2.84480    1.146540    0.938830   4.6456   65.62 -0.2581 -0.0729  0.1853  1227.5883  0.110192 -491.105220 -491.095853 -491.094909 -491.139862  33.328 -1477.805658 -1485.258582 -1493.555506 -1375.902589
60727    gdb_60728              CC(C=O)C(=O)C1CC1       2.40984    1.222420    0.908780   0.8840   78.35 -0.2508 -0.0486  0.2021  1323.4315  0.156434 -423.047252 -423.037411 -423.036466 -423.083111  34.554 -1874.971792 -1885.683370 -1896.351651 -1747.962715
60728    gdb_60729              CC(C=O)C(=O)C1CN1       2.80224    1.031450    0.881790   0.9344   75.23 -0.2556 -0.0549  0.2006  1356.6433  0.145634 -439.084450 -439.074794 -439.073849 -439.121075  33.307 -1749.709700 -1759.648188 -1769.723472 -1629.558669
60729    gdb_60730              CC(C=O)C(=O)C1CO1       2.28338    1.177780    1.024910   3.3837   70.54 -0.2511 -0.0554  0.1957  1244.5293  0.132482 -458.959183 -458.949622 -458.948678 -458.995038  32.826 -1683.374469 -1692.484017 -1701.966933 -1569.477820
60730    gdb_60731              CC(C=O)C(=O)N1CC1       2.53697    1.114740    0.957680   3.2142   75.33 -0.2481 -0.0390  0.2091  1304.9699  0.144926 -439.091919 -439.082105 -439.081160 -439.129542  33.505 -1754.396565 -1764.235906 -1774.311190 -1634.871788
60731    gdb_60732              CN(C=N)C(=O)C1CC1       3.97310    0.969000    0.833730   2.1630   82.05 -0.2460 -0.0147  0.2313  1401.1252  0.159678 -419.230895 -419.221583 -419.220639 -419.265792  33.613 -1829.334317 -1840.377220 -1851.046128 -1701.361387
60732    gdb_60733              CN(C=N)C(=O)C1CN1       4.01484    0.984720    0.840690   1.6006   78.39 -0.2557 -0.0257  0.2301  1362.5906  0.148592 -435.271024 -435.261915 -435.260971 -435.305523  32.535 -1705.911454 -1716.192562 -1726.268474 -1584.066149
60733    gdb_60734              CN(C=N)C(=O)C1CO1       4.10479    0.966590    0.829530   2.5764   74.46 -0.2556 -0.0317  0.2239  1361.1053  0.135301 -455.142808 -455.133652 -455.132707 -455.177994  32.024 -1637.725699 -1647.088761 -1656.571049 -1523.049057
60734    gdb_60735              CN(C=N)C(=O)N1CC1       3.63512    1.106370    0.900890   2.4348   77.73 -0.2459 -0.0058  0.2401  1288.4287  0.147764 -435.275139 -435.265852 -435.264908 -435.309925  32.714 -1708.493654 -1718.663065 -1728.738977 -1586.828444
60735    gdb_60736              CN(C=O)C(=N)C1CC1       3.71316    1.005900    0.834400   4.9301   79.30 -0.2450 -0.0153  0.2297  1375.0043  0.159086 -419.221905 -419.212499 -419.211555 -419.257140  33.796 -1823.693011 -1834.676929 -1845.345837 -1695.932179
60736    gdb_60737              CN(C=O)C(=N)C1CN1       3.78953    1.004830    0.835790   3.4147   76.07 -0.2532 -0.0245  0.2287  1347.5937  0.147647 -435.260217 -435.250936 -435.249992 -435.295315  32.909 -1699.129965 -1709.303141 -1719.379053 -1577.660537
60737    gdb_60738              CN(C=O)C(=N)C1CO1       3.95973    0.983450    0.828960   4.2504   72.12 -0.2538 -0.0257  0.2280  1340.1340  0.135143 -455.143370 -455.134240 -455.133296 -455.178162  31.982 -1638.078359 -1647.457736 -1656.940652 -1523.154478
60738    gdb_60739              CN(C=O)C(=N)N1CC1       3.45592    1.109660    0.907580   5.1753   76.35 -0.2431 -0.0073  0.2358  1278.1471  0.147457 -435.265286 -435.256083 -435.255138 -435.299877  32.802 -1702.310808 -1712.532929 -1722.608214 -1580.523234
60739    gdb_60740              CN(C=O)C(=O)C1CC1       3.99946    0.962250    0.829820   4.0981   76.23 -0.2548 -0.0302  0.2246  1381.0738  0.147157 -439.128739 -439.119578 -439.118634 -439.163591  32.712 -1777.501446 -1787.750551 -1797.826463 -1656.237842
60740    gdb_60741              CN(C=O)C(=O)C1CN1       4.03745    0.978110    0.836870   2.7495   72.70 -0.2662 -0.0413  0.2249  1342.4636  0.136045 -455.168276 -455.159314 -455.158370 -455.202702  31.647 -1653.707098 -1663.191897 -1672.674813 -1538.553549
60741    gdb_60742              CN(C=O)C(=O)C1CO1       4.12126    0.960920    0.826120   3.8284   68.70 -0.2633 -0.0462  0.2171  1340.0095  0.122697 -475.039999 -475.030954 -475.030010 -475.075560  31.147 -1585.483065 -1594.027227 -1602.917147 -1477.779302
60742    gdb_60743              CN(C=O)C(=O)N1CC1       3.65113    1.100460    0.895900   4.3204   72.23 -0.2589 -0.0214  0.2375  1268.7293  0.135366 -455.173150 -455.164085 -455.163141 -455.207546  31.783 -1656.765577 -1666.185742 -1675.668658 -1541.593203
60743    gdb_60744              OC(C=O)C(=O)C1CC1       3.06034    1.045220    0.888110   4.8168   71.95 -0.2533 -0.0527  0.2006  1318.0062  0.133117 -458.969600 -458.960394 -458.959450 -459.004782  32.652 -1689.911230 -1699.243544 -1708.726460 -1575.592268
60744    gdb_60745              OC(C=O)C(=O)C1CN1       2.99473    1.092100    0.904010   2.8368   68.28 -0.2613 -0.0639  0.1974  1267.8903  0.122022 -475.007389 -474.998368 -474.997424 -475.042220  31.629 -1565.019996 -1573.579219 -1582.469139 -1456.858152
60745    gdb_60746              OC(C=O)C(=O)C1CO1       2.63272    1.209840    1.013900   3.7430   63.60 -0.2589 -0.0630  0.1959  1178.4801  0.109180 -494.883784 -494.874896 -494.873952 -494.918202  31.090 -1499.727685 -1507.481813 -1515.778737 -1398.044244
60746    gdb_60747              OC(C=O)C(=O)N1CC1       3.25912    1.023410    0.953900   4.4977   68.46 -0.2593 -0.0506  0.2087  1268.6671  0.121786 -475.015785 -475.006688 -475.005744 -475.050758  31.673 -1570.288562 -1578.800094 -1587.690014 -1462.215824
60747    gdb_60748               CC(C=O)C(=O)CC#C       2.00925    1.236980    1.078340   2.7448   74.68 -0.2516 -0.0401  0.2116  1239.5552  0.130922 -421.819633 -421.809424 -421.808480 -421.856313  35.260 -1732.481440 -1741.184990 -1750.667906 -1619.358511
60748    gdb_60749               CC(C=O)C(=O)CC#N       2.02451    1.285480    1.088010   2.3821   69.76 -0.2734 -0.0536  0.2198  1198.2108  0.120569 -437.926379 -437.916545 -437.915600 -437.962725  33.219 -1650.861345 -1658.911030 -1667.800323 -1543.906201
60749    gdb_60750               CN(C=N)C(=O)CC#C       4.64633    0.857160    0.730220   1.9221   79.17 -0.2541 -0.0184  0.2357  1491.7338  0.133643 -418.002013 -417.992103 -417.991159 -418.037840  34.670 -1686.051422 -1694.941970 -1704.424886 -1572.033037
60750    gdb_60751               CN(C=N)C(=O)CC#N       4.66455    0.858530    0.731690   4.7073   74.08 -0.2693 -0.0341  0.2352  1459.4993  0.123379 -434.108157 -434.098634 -434.097689 -434.143715  32.591 -1604.053566 -1612.297779 -1621.187072 -1496.243755
60751    gdb_60752               CN(C=O)C(=N)CC#C       4.60770    0.849140    0.727090   4.2978   77.78 -0.2511 -0.0181  0.2330  1484.7040  0.133897 -417.999902 -417.990164 -417.989220 -418.035401  34.401 -1684.726751 -1693.725230 -1703.208146 -1570.502542
60752    gdb_60753               CN(C=O)C(=N)CC#N       4.60859    0.851670    0.728770   3.4562   72.83 -0.2658 -0.0340  0.2318  1452.0816  0.123420 -434.104421 -434.095014 -434.094070 -434.139846  32.441 -1601.709192 -1610.026197 -1618.916117 -1493.815922
60753    gdb_60754               CN(C=O)C(=O)CC#C       4.68773    0.851110    0.726830   3.4533   73.57 -0.2618 -0.0350  0.2268  1471.7877  0.121195 -437.899330 -437.889620 -437.888676 -437.934768  33.737 -1633.887854 -1642.015350 -1650.905270 -1526.362932
60754    gdb_60755               CN(C=O)C(=O)CC#N       4.70472    0.852050    0.727950   4.5814   68.59 -0.2793 -0.0512  0.2281  1440.2366  0.110894 -454.004560 -453.995223 -453.994279 -454.039786  31.692 -1551.316455 -1558.788832 -1567.085756 -1450.035875
60755    gdb_60756               OC(C=O)C(=O)CC#C       2.24175    1.265520    0.947490   3.7559   68.65 -0.2566 -0.0616  0.1950  1226.6608  0.107798 -457.740735 -457.731126 -457.730182 -457.776238  33.516 -1546.639003 -1553.941325 -1562.238249 -1445.892433
60756    gdb_60757               OC(C=O)C(=O)CC#N       3.63543    0.875000    0.806530   4.0717   64.31 -0.2809 -0.0754  0.2055  1371.8340  0.097467 -473.851909 -473.842780 -473.841835 -473.887155  31.273 -1467.797517 -1474.511863 -1482.215164 -1373.267051
60757    gdb_60758               CC(C=O)C(=N)NC=O       2.62723    1.167710    0.841460   3.3158   71.99 -0.2556 -0.0563  0.1994  1326.3867  0.134366 -455.190050 -455.180566 -455.179622 -455.225020  33.149 -1667.370479 -1676.527718 -1686.010634 -1552.558295
60758    gdb_60759               CC(C=O)C(=O)CC=O       1.92342    1.338040    1.117570   0.5967   70.45 -0.2540 -0.0398  0.2141  1199.8339  0.130806 -458.999646 -458.989517 -458.988573 -459.036389  34.005 -1708.765365 -1717.518488 -1727.001404 -1595.425945
60759    gdb_60760               CC(C=O)C(=O)NC=N       2.62146    1.162870    0.832190   3.1960   74.10 -0.2456 -0.0541  0.1914  1347.2847  0.133870 -455.184359 -455.174596 -455.173652 -455.219860  33.610 -1663.799325 -1672.781489 -1682.264405 -1549.320349
60760    gdb_60761               CC(C=O)C(=O)NC=O       2.63750    1.160350    0.832050   4.6360   68.99 -0.2542 -0.0620  0.1921  1322.8856  0.121373 -475.083750 -475.074170 -475.073225 -475.119118  32.608 -1612.937211 -1621.145656 -1630.034949 -1505.112339
60761    gdb_60762               CC(C=O)C(=O)OC=N       3.40274    0.815370    0.787910   2.4119   70.11 -0.2637 -0.0480  0.2158  1487.5281  0.120979 -475.061457 -475.051593 -475.050648 -475.098526  32.773 -1598.948153 -1606.978385 -1615.867678 -1492.190674
60762    gdb_60763               CN(C=N)C(=O)CC=O       4.20399    0.816720    0.706720   2.3597   74.16 -0.2544 -0.0314  0.2230  1532.7837  0.133736 -455.182291 -455.172366 -455.171422 -455.219278  33.457 -1662.501637 -1671.382144 -1680.865060 -1548.955138
60763    gdb_60764               CN(C=N)C(=O)NC=N       4.43197    0.860470    0.723900   0.5277   78.83 -0.2538 -0.0202  0.2336  1500.8901  0.136712 -451.372987 -451.363540 -451.362596 -451.407831  33.151 -1621.289983 -1630.469812 -1639.952728 -1506.038543
60764    gdb_60765               CN(C=N)C(=O)NC=O       4.42727    0.908480    0.757460   4.4831   72.59 -0.2592 -0.0323  0.2269  1419.8703  0.123808 -471.258764 -471.249355 -471.248410 -471.294155  32.298 -1561.884961 -1570.200083 -1579.089375 -1453.714332
60765    gdb_60766               CN(C=N)C(=O)OC=N       4.45218    0.899660    0.751960   1.0637   73.52 -0.2620 -0.0252  0.2368  1439.8030  0.123651 -471.246177 -471.236704 -471.235760 -471.281428  32.146 -1553.986505 -1562.261467 -1571.151387 -1445.728025
60766    gdb_60767               CN(C=O)C(=N)CC=O       2.59357    1.108050    0.880580   4.0268   72.96 -0.2557 -0.0585  0.1972  1307.9832  0.134319 -455.175698 -455.166110 -455.165166 -455.211493  33.071 -1658.364470 -1667.456448 -1676.939364 -1544.069981
60767    gdb_60768               CN(C=O)C(=N)NC=O       4.37676    0.901790    0.761680   5.0007   70.31 -0.2571 -0.0377  0.2193  1406.3778  0.123936 -471.256690 -471.247448 -471.246504 -471.291548  32.128 -1560.583508 -1569.003423 -1577.893343 -1452.078416
60768    gdb_60769               CN(C=O)C(=O)CC=O       4.46109    0.804300    0.697370   2.8195   68.30 -0.2606 -0.0444  0.2163  1517.7894  0.121080 -475.079257 -475.069468 -475.068523 -475.116108  32.598 -1610.117813 -1618.195109 -1627.084401 -1503.223537
60769    gdb_60770               CN(C=O)C(=O)NC=N       4.43705    0.904330    0.754860   5.8456   71.92 -0.2542 -0.0294  0.2248  1424.8617  0.123737 -471.256664 -471.247211 -471.246267 -471.292085  32.441 -1560.567192 -1568.854704 -1577.744624 -1452.415389
60770    gdb_60771               CN(C=O)C(=O)NC=O       4.46464    0.902200    0.754160   5.3714   66.90 -0.2638 -0.0449  0.2189  1399.3490  0.111307 -491.156194 -491.146946 -491.146001 -491.191436  31.380 -1509.792302 -1517.319900 -1525.616196 -1408.265738
60771    gdb_60772               CN(C=O)C(=O)OC=N       4.46724    0.894610    0.748860   1.9723   67.87 -0.2783 -0.0397  0.2385  1418.6908  0.111161 -491.143581 -491.134299 -491.133355 -491.178560  31.228 -1501.877531 -1509.383793 -1517.680717 -1400.185932
60772    gdb_60773               OC(C=O)C(=N)NC=O       3.50212    0.946090    0.849460   2.4079   65.06 -0.2624 -0.0553  0.2071  1324.6162  0.111593 -491.119221 -491.110431 -491.109487 -491.153683  30.948 -1486.591411 -1494.406408 -1502.703332 -1384.575391
60773    gdb_60774               OC(C=O)C(=O)CC=O       2.29372    1.255670    0.913930   3.0038   64.64 -0.2635 -0.0750  0.1886  1233.4522  0.108079 -494.917883 -494.908409 -494.907465 -494.953645  32.135 -1521.125114 -1528.511523 -1536.808447 -1420.285045
60774    gdb_60775               OC(C=O)C(=O)NC=N       3.23622    0.914250    0.807140   0.7204   67.96 -0.2666 -0.0588  0.2078  1394.5156  0.111439 -491.123993 -491.115059 -491.114115 -491.158533  31.333 -1489.585884 -1497.310520 -1505.607444 -1387.618809
60775    gdb_60776               OC(C=O)C(=O)NC=O       3.56418    0.931390    0.835570   3.4890   62.10 -0.2614 -0.0649  0.1965  1327.2653  0.098649 -511.011907 -511.003058 -511.002114 -511.046546  30.392 -1431.521849 -1438.411270 -1446.115198 -1336.354462
60776    gdb_60777               OC(C=O)C(=O)OC=N       3.31911    0.937840    0.794980   1.6732   62.81 -0.2840 -0.0641  0.2198  1375.3977  0.097681 -510.985841 -510.976691 -510.975747 -511.021019  30.975 -1415.165199 -1421.865741 -1429.569668 -1320.336039
60777    gdb_60778               CC(C=O)C(C#C)C#C       2.08171    1.333350    0.859940   2.3510   80.84 -0.2522 -0.0283  0.2239  1311.0681  0.130702 -384.624982 -384.614704 -384.613759 -384.660681  36.495 -1747.012039 -1755.672918 -1765.155207 -1633.529546
60778    gdb_60779               CC(C=O)C(C#C)C#N       2.11614    1.317580    0.857680   4.9418   75.75 -0.2670 -0.0445  0.2225  1293.3350  0.120341 -400.729476 -400.719526 -400.718582 -400.765182  34.442 -1663.978793 -1671.956315 -1680.846235 -1556.878067
60779    gdb_60780       CN(C=[NH2+])[C-](C#N)C#N       2.16824    1.381520    0.855290  10.5897   86.49 -0.1834 -0.0490  0.1343  1269.0716  0.112026 -412.978993 -412.969264 -412.968319 -413.014417  33.760 -1511.073675 -1518.300069 -1526.596365 -1409.813175
60780    gdb_60781               CN(C=O)C(C#C)C#C       2.19371    1.208920    0.944890   3.3757   78.50 -0.2560  0.0056  0.2615  1271.8368  0.120491 -400.688011 -400.678075 -400.677131 -400.723387  34.971 -1637.959132 -1645.945439 -1654.835359 -1530.651328
60781    gdb_60782               CN(C=O)C(C#C)C#N       2.22151    1.207940    0.949800   3.4010   73.54 -0.2747 -0.0154  0.2593  1246.2423  0.110036 -416.791609 -416.782010 -416.781066 -416.826788  32.993 -1554.363638 -1561.672236 -1569.969160 -1453.309589
60782    gdb_60783               CN(C=O)C(C#N)C#N       2.23391    1.212040    0.955130   1.2131   68.72 -0.2938 -0.0385  0.2553  1220.6726  0.099406 -432.891607 -432.882309 -432.881365 -432.926634  31.159 -1468.509112 -1475.117409 -1482.821337 -1373.737055
60783    gdb_60784               OC(C=O)C(C#C)C#C       2.43627    1.261500    0.978150   2.0026   73.30 -0.2643 -0.0480  0.2162  1201.6893  0.107521 -420.551118 -420.541415 -420.540471 -420.585962  34.613 -1564.328481 -1571.572445 -1579.869369 -1463.424407
60784    gdb_60785               OC(C=O)C(C#C)C#N       2.22249    1.330440    0.863980   1.6942   68.82 -0.2854 -0.0646  0.2209  1242.8077  0.097351 -436.656592 -436.647322 -436.646378 -436.691258  32.481 -1481.910194 -1488.536689 -1496.240617 -1387.271797
60785    gdb_60786              CC(C)(C#C)C(O)C=O       2.64844    1.189100    1.026060   2.2372   78.18 -0.2606 -0.0460  0.2147  1232.6386  0.154484 -423.000913 -422.990560 -422.989616 -423.035822  38.179 -1845.893652 -1856.283946 -1866.952854 -1718.288442
60786    gdb_60787              CC(C)(C#N)C(O)C=O       2.66279    1.194600    1.032240   4.4051   72.67 -0.2916 -0.0608  0.2308  1205.6832  0.144254 -439.108518 -439.098508 -439.097564 -439.143276  36.103 -1764.812587 -1774.528936 -1784.604848 -1643.489997
60787    gdb_60788              CC(C=O)C(C)(C)C#C       2.35856    1.188460    1.031020   2.3219   85.08 -0.2488 -0.0291  0.2197  1281.5823  0.177506 -387.072052 -387.060975 -387.060030 -387.108838  40.157 -2026.867248 -2038.580958 -2050.435231 -1887.324934
60788    gdb_60789              CC(C=O)C(C)(C)C#N       2.37212    1.235870    1.041150   2.4444   79.31 -0.2658 -0.0462  0.2196  1239.7184  0.167333 -403.180187 -403.169519 -403.168575 -403.216078  38.071 -1946.118762 -1957.199943 -1968.461848 -1812.392202
60789    gdb_60790              CC(C=O)C(C)(O)C#C       2.49150    1.169590    1.021680   3.1488   77.96 -0.2447 -0.0241  0.2206  1251.1010  0.153756 -423.000408 -422.989619 -422.988675 -423.036061  39.008 -1845.576760 -1855.693460 -1866.362368 -1718.438417
60790    gdb_60791              CC(C=O)C(C)(O)C#N       2.49190    1.177540    1.024980   1.7731   72.67 -0.2614 -0.0405  0.2209  1225.5271  0.143345 -439.105962 -439.095503 -439.094559 -439.141565  36.984 -1763.208674 -1772.643272 -1782.719184 -1642.416329
60791    gdb_60792              CC(O)(C#C)C(O)C=O       2.78793    1.184090    1.037940   2.5128   71.08 -0.2665 -0.0413  0.2253  1189.4023  0.130615 -458.929484 -458.919251 -458.918307 -458.964376  37.115 -1664.738079 -1673.425941 -1682.908857 -1550.237139
60792    gdb_60793              CC(O)(C#N)C(O)C=O       2.75593    1.200170    1.038710   3.0945   65.80 -0.2876 -0.0596  0.2281  1163.5157  0.120323 -475.034123 -475.024340 -475.023395 -475.068621  34.991 -1581.795822 -1589.876883 -1598.766175 -1473.425017
60793    gdb_60794              CC(C)(C#C)N(C)C=O       2.33604    1.180990    1.088720   3.8603   82.57 -0.2432  0.0262  0.2694  1255.2298  0.167773 -403.135217 -403.124779 -403.123835 -403.170491  38.472 -1917.899682 -1929.125191 -1940.387095 -1783.785949
60794    gdb_60795              CC(C)(C#N)N(C)C=O       2.35198    1.189260    1.094720   3.9104   77.40 -0.2611  0.0090  0.2701  1228.6234  0.157185 -419.241723 -419.231523 -419.230579 -419.276996  36.602 -1836.128985 -1846.614660 -1857.283568 -1708.391997
60795    gdb_60796              CC(C)(C=O)C(O)C=O       2.81673    1.105270    1.000290   1.9376   72.54 -0.2507 -0.0526  0.1981  1248.3534  0.154460 -460.181860 -460.171425 -460.170481 -460.217641  37.039 -1822.763670 -1833.101881 -1843.770789 -1695.449624
60796    gdb_60797              CC(C=O)C(C)(C)C=O       2.09495    1.256160    1.106560   3.0488   79.20 -0.2479 -0.0301  0.2178  1246.7324  0.177584 -424.251039 -424.240084 -424.239139 -424.287479  38.881 -2002.507348 -2014.296987 -2026.151260 -1862.491893
60797    gdb_60798              CC(C=O)C(C)(O)C=O       2.19289    1.224430    1.091460   2.6949   72.30 -0.2464 -0.0440  0.2024  1220.3112  0.153704 -460.179178 -460.168428 -460.167484 -460.215439  37.781 -1821.080691 -1831.221237 -1841.890145 -1694.067850
60798    gdb_60799              CC(O)(C=O)C(O)C=O       2.24972    1.424490    1.208640   2.2946   65.91 -0.2594 -0.0477  0.2117  1097.6442  0.131223 -496.114014 -496.104278 -496.103334 -496.148532  35.191 -1643.856462 -1652.855568 -1662.338484 -1528.864810
60799    gdb_60800              CC(C)(C=O)N(C)C=O       2.60865    1.122880    1.012110   2.2527   77.38 -0.2448 -0.0402  0.2046  1272.7913  0.167478 -440.316306 -440.305764 -440.304820 -440.352379  37.457 -1894.858807 -1906.018427 -1917.280331 -1760.990429
60800    gdb_60801              CC(=O)C(O)C(O)C=O       2.88130    1.101880    0.855260   0.9710   66.70 -0.2671 -0.0479  0.2192  1306.6905  0.131967 -496.125208 -496.115435 -496.114491 -496.160612  34.583 -1650.880798 -1659.856686 -1669.339602 -1536.445119
60801    gdb_60802              CC(C(O)C=O)C(C)=O       2.66340    1.085020    0.894560   2.2470   73.57 -0.2465 -0.0500  0.1965  1337.4521  0.154920 -460.193415 -460.182956 -460.182011 -460.229629  36.700 -1830.014537 -1840.337687 -1851.005968 -1702.972202
60802    gdb_60803              CC(C(O)C=O)C(N)=O       2.89018    1.103680    0.840250   1.5773   69.80 -0.2467 -0.0519  0.1947  1323.0520  0.145658 -476.267235 -476.257487 -476.256543 -476.302555  35.374 -1727.733080 -1737.613209 -1747.689121 -1606.507126
60803    gdb_60804              CC(C=O)C(C)C(C)=O       1.99887    1.417290    1.029310   3.0006   79.25 -0.2394 -0.0260  0.2134  1275.5205  0.178200 -424.267982 -424.257109 -424.256165 -424.304093  38.388 -2013.139233 -2024.980328 -2036.835228 -1872.917327
60804    gdb_60805              CC(C=O)C(C)C(N)=O       1.96074    1.472280    0.998220   2.4308   75.67 -0.2419 -0.0356  0.2063  1254.2735  0.168891 -440.339683 -440.329383 -440.328439 -440.375407  37.210 -1909.528085 -1920.839562 -1932.101466 -1775.440707
60805    gdb_60806              CC(C=O)C(O)C(C)=O       2.58314    1.020870    0.947570   2.5642   72.89 -0.2487 -0.0425  0.2062  1333.9537  0.154502 -460.194102 -460.183353 -460.182409 -460.231594  36.862 -1830.445636 -1840.586808 -1851.255716 -1704.205257
60806    gdb_60807              CC(C=O)C(O)C(N)=O       2.67834    1.020730    0.959110   3.4046   69.09 -0.2465 -0.0263  0.2202  1299.7456  0.144438 -476.266603 -476.256134 -476.255190 -476.303415  36.418 -1727.336494 -1736.764189 -1746.840101 -1607.046784
60807    gdb_60808              CC(C=O)N(C)C(C)=O       2.81744    1.002610    0.936020   3.5102   77.52 -0.2424 -0.0302  0.2122  1366.1705  0.167087 -440.327037 -440.316130 -440.315186 -440.363865  37.412 -1901.592606 -1912.523185 -1923.785089 -1768.197998
60808    gdb_60809              CC(C=O)N(C)C(N)=O       2.88791    1.014960    0.934670   3.9469   73.64 -0.2398 -0.0284  0.2114  1329.7461  0.156752 -456.390007 -456.379434 -456.378489 -456.426360  36.888 -1792.502676 -1802.753663 -1813.421944 -1665.187375
60809    gdb_60810      CC(N(C)C=[NH2+])C([O-])=O       2.29972    1.601350    1.167070   3.4440   71.77 -0.2246  0.0137  0.2383  1113.1952  0.159080 -456.379665 -456.370305 -456.369361 -456.413721  34.338 -1786.012978 -1797.025134 -1807.694042 -1657.256289
60810    gdb_60811              CC(N(C)C=O)C(C)=O       2.53189    1.106790    0.943820   1.3603   77.09 -0.2410 -0.0304  0.2105  1322.0927  0.167431 -440.331515 -440.320693 -440.319749 -440.368289  37.348 -1904.402591 -1915.386509 -1926.648413 -1770.974098
60811    gdb_60812              CC(N(C)C=O)C(N)=O       2.73115    1.074480    0.936730   0.9851   73.47 -0.2422  0.0134  0.2555  1305.2126  0.157582 -456.405071 -456.394620 -456.393675 -456.441099  36.816 -1801.955472 -1812.283015 -1822.951296 -1674.436230
60812    gdb_60813              NC(=O)C(O)C(O)C=O       3.04787    1.116320    0.853270   1.9811   62.63 -0.2710 -0.0469  0.2241  1270.3902  0.122518 -512.201583 -512.192451 -512.191507 -512.235871  33.418 -1550.202626 -1558.691568 -1567.581488 -1441.444021
60813    gdb_60814               CC(C(O)C=O)C1CC1       2.91888    1.028540    0.821280   2.2645   79.97 -0.2626 -0.0379  0.2246  1425.9582  0.180067 -424.221444 -424.211481 -424.210537 -424.256972  36.578 -1983.936219 -1996.348347 -2008.203248 -1843.348476
60814    gdb_60815               CC(C(O)C=O)C1CN1       1.87523    1.453420    1.081080   1.6884   74.93 -0.2441 -0.0427  0.2014  1225.4494  0.169005 -440.260013 -440.250065 -440.249120 -440.295266  35.878 -1859.534443 -1871.066803 -1882.328080 -1725.151508
60815    gdb_60816               CC(C(O)C=O)C1CO1       2.83892    1.050170    0.852850   3.8677   72.90 -0.2637 -0.0411  0.2226  1365.3151  0.155842 -460.141681 -460.131843 -460.130898 -460.177303  35.016 -1797.550986 -1808.263820 -1818.932100 -1670.137166
60816    gdb_60817               CC(C(O)C=O)N1CC1       2.40491    1.295480    1.067850   2.5567   76.33 -0.2356 -0.0240  0.2116  1217.2489  0.168576 -440.257161 -440.247496 -440.246552 -440.292030  35.438 -1857.744787 -1869.454733 -1880.716637 -1723.120889
60817    gdb_60818               CC(C1CC1)N(C)C=O       2.49129    1.050920    0.910070   4.0078   83.86 -0.2373  0.0345  0.2718  1407.1457  0.193098 -404.362913 -404.352662 -404.351718 -404.398930  37.011 -2060.438352 -2073.558310 -2086.006206 -1913.419896
60818    gdb_60819               CC(C1CN1)N(C)C=O       2.55049    1.039640    0.901690   2.4898   80.18 -0.2400  0.0278  0.2679  1388.3608  0.181846 -420.401085 -420.390921 -420.389977 -420.437383  36.066 -1935.787454 -1948.072825 -1959.927725 -1795.322702
60819    gdb_60820               CC(C1CO1)N(C)C=O       3.28795    0.939150    0.911180   4.1132   77.07 -0.2420  0.0294  0.2714  1373.5568  0.169205 -440.283965 -440.273975 -440.273031 -440.319628  35.265 -1874.564538 -1886.070543 -1897.332447 -1740.438882
60820    gdb_60821               CC(C=O)C(C)C1CC1       1.99388    1.325070    0.865400   2.6674   86.22 -0.2414 -0.0136  0.2279  1407.8423  0.203140 -388.293375 -388.282813 -388.281868 -388.329441  38.489 -2165.406802 -2179.220785 -2192.261050 -2012.041720
60821    gdb_60822               CC(C=O)C(C)C1CO1       2.04911    1.312750    0.865000   2.0298   78.93 -0.2507 -0.0239  0.2268  1365.1358  0.179130 -424.216167 -424.205785 -424.204841 -424.252390  36.787 -1980.624854 -1992.774056 -2004.628956 -1840.473229
60822    gdb_60823               CC(C=O)C(C)N1CC1       2.53232    1.044740    0.990130   1.8443   83.03 -0.2354 -0.0209  0.2145  1361.1941  0.191471 -404.331329 -404.321053 -404.320109 -404.366763  37.320 -2040.619107 -2053.723378 -2066.171274 -1893.234814
60823    gdb_60824               CC(C=O)C(O)C1CC1       2.63480    0.929730    0.882030   3.7120   79.43 -0.2385 -0.0167  0.2218  1452.2889  0.179490 -424.218635 -424.208025 -424.207081 -424.255649  37.445 -1982.173547 -1994.179676 -2006.034576 -1842.518281
60824    gdb_60825               CC(C=O)C(O)C1CN1       2.70696    0.923890    0.874030   2.0316   75.95 -0.2430 -0.0232  0.2199  1431.0748  0.168463 -440.257720 -440.247363 -440.246418 -440.294451  36.336 -1858.095565 -1869.371274 -1880.632550 -1724.640088
60825    gdb_60826               CC(C=O)C(O)C1CO1       3.49542    0.925380    0.872450   2.9568   72.07 -0.2433 -0.0207  0.2225  1373.7770  0.156365 -460.144251 -460.134422 -460.133478 -460.180032  34.876 -1799.163684 -1809.882166 -1820.551074 -1671.849638
60826    gdb_60827               OC(C=O)C(O)C1CC1       3.58339    0.907610    0.868870   2.0556   72.65 -0.2660 -0.0396  0.2265  1395.9787  0.157131 -460.152593 -460.143122 -460.142178 -460.187405  34.730 -1804.398364 -1815.341494 -1826.010402 -1676.476262
60827    gdb_60828               OC(C=O)C(O)C1CN1       3.69417    0.900030    0.867960   2.5469   69.14 -0.2502 -0.0456  0.2046  1371.9931  0.145894 -476.191356 -476.182013 -476.181069 -476.226229  33.741 -1680.118324 -1690.252595 -1700.328507 -1558.611874
60828    gdb_60829               OC(C=O)C(O)C1CO1       4.03639    0.976370    0.912710   3.1632   65.46 -0.2677 -0.0402  0.2275  1281.5124  0.132982 -496.073868 -496.064624 -496.063679 -496.108619  33.019 -1618.664486 -1627.972327 -1637.454615 -1503.819043
60829    gdb_60830               CC(C=O)C(C=O)C#C       1.99010    1.345220    0.847660   0.7010   76.40 -0.2545 -0.0476  0.2069  1312.7743  0.130635 -421.805953 -421.795595 -421.794651 -421.842541  35.403 -1723.897117 -1732.507168 -1741.990084 -1610.716457
60830    gdb_60831               CC(C=O)C(C=O)C#N       1.99212    1.348900    0.849110   3.0188   71.46 -0.2716 -0.0669  0.2047  1290.9895  0.120209 -437.909377 -437.899356 -437.898412 -437.945821  33.446 -1640.192437 -1648.124778 -1657.014698 -1533.298789
60831    gdb_60832               CN(C=O)C(C=O)C#C       2.13212    1.198340    0.899500   3.5265   74.32 -0.2500 -0.0522  0.1978  1295.9566  0.120169 -437.867229 -437.857089 -437.856145 -437.903923  34.100 -1613.744188 -1621.601855 -1630.491775 -1507.007417
60832    gdb_60833               CN(C=O)C(C=O)C#N       2.59582    1.085310    0.923840   2.7767   68.64 -0.2778 -0.0687  0.2091  1262.4988  0.109694 -453.971922 -453.962296 -453.961352 -454.007535  32.019 -1530.835816 -1538.126843 -1546.423767 -1429.798082
60833    gdb_60834               OC(C=O)C(C=O)C#C       2.75935    1.228530    0.980020   3.2899   69.02 -0.2684 -0.0515  0.2170  1181.2515  0.107550 -457.734669 -457.725126 -457.724182 -457.769601  33.268 -1542.832533 -1550.176271 -1558.473195 -1441.727655
60834    gdb_60835               CC(C=O)C(C=O)C=O       2.42721    1.188630    0.839400   2.7388   70.91 -0.2534 -0.0678  0.1856  1314.3683  0.130809 -458.983659 -458.973631 -458.972687 -459.019655  33.995 -1698.733379 -1707.549880 -1717.032796 -1584.925209
60835    gdb_60836               CC(C=O)N(C=N)C=O       2.12003    1.227020    0.957710   1.7246   73.55 -0.2626 -0.0474  0.2152  1268.5058  0.133775 -455.179318 -455.169699 -455.168755 -455.214566  33.252 -1660.636053 -1669.708578 -1679.191494 -1545.998316
60836    gdb_60837               CC(C=O)N(C=O)C=O       2.78155    1.034400    0.918950   3.9508   68.61 -0.2640 -0.0631  0.2009  1289.0449  0.120287 -475.063025 -475.053312 -475.052368 -475.098457  32.792 -1599.932087 -1608.057073 -1616.946993 -1492.147376
60837    gdb_60838               OC(C=O)C(C=O)C=O       2.92354    1.167500    0.947340   2.9742   63.68 -0.2636 -0.0546  0.2090  1195.0537  0.107576 -494.914116 -494.904660 -494.903715 -494.949388  32.047 -1518.761288 -1526.158991 -1534.455288 -1417.613740
60838    gdb_60839               CC(C=O)C1(C)CC1C       1.82325    1.468040    1.102420   2.3936   86.05 -0.2408 -0.0228  0.2180  1275.1035  0.202512 -388.296428 -388.285606 -388.284662 -388.332689  39.474 -2167.322587 -2180.973418 -2194.014310 -2014.079869
60839    gdb_60840               CC(C=O)C1(C)CC1O       2.25585    1.235160    1.070800   3.9832   78.95 -0.2372 -0.0124  0.2249  1256.7606  0.178902 -424.223490 -424.213018 -424.212074 -424.258916  38.166 -1985.220103 -1997.312829 -2009.167729 -1844.568353
60840    gdb_60841               CC(C=O)C1(C)CN1C       1.94409    1.486420    1.205820   3.1343   82.87 -0.2218 -0.0265  0.1953  1204.5907  0.190600 -404.330943 -404.320406 -404.319461 -404.366156  38.457 -2040.376889 -2053.317380 -2065.764648 -1892.853916
60841    gdb_60842               CC(C=O)C1(C)NC1C       1.93222    1.410460    1.179730   1.3388   82.47 -0.2425 -0.0215  0.2210  1232.5460  0.191263 -404.344733 -404.334162 -404.333218 -404.380230  38.503 -2049.030238 -2061.949393 -2074.397289 -1901.685477
60842    gdb_60843               CC(C=O)C1(C)OC1C       1.95489    1.402890    1.181930   1.3150   78.68 -0.2513 -0.0274  0.2239  1217.4179  0.178126 -424.229652 -424.219013 -424.218068 -424.265509  38.012 -1989.086813 -2001.074745 -2012.929018 -1848.705520
60843    gdb_60844               CC(C=O)C1(O)CC1C       1.95530    1.415380    1.043710   3.1645   79.13 -0.2355 -0.0176  0.2179  1260.1960  0.178813 -424.223861 -424.213307 -424.212363 -424.259743  38.309 -1985.452909 -1997.494179 -2009.349079 -1845.087303
60844    gdb_60845               CC(C=O)C1(O)CC1O       2.36121    1.226850    1.071550   4.2972   72.00 -0.2386 -0.0116  0.2270  1219.7062  0.155172 -460.149113 -460.138956 -460.138011 -460.184175  36.992 -1802.214633 -1812.727291 -1823.395572 -1674.449408
60845    gdb_60846               CC1(CC1O)C(O)C=O       2.44375    1.147190    1.111310   1.7442   72.15 -0.2535 -0.0376  0.2159  1220.4998  0.155940 -460.150650 -460.140822 -460.139878 -460.185481  36.175 -1803.179114 -1813.898223 -1824.567131 -1675.268935
60846    gdb_60847               CC1CC1(C)C(O)C=O       3.02042    1.070490    0.950460   2.2463   79.73 -0.2555 -0.0363  0.2192  1331.6445  0.179535 -424.227602 -424.217441 -424.216497 -424.262757  37.443 -1987.800420 -2000.088301 -2011.943201 -1846.978615
60847    gdb_60848               CC1CC1(C)N(C)C=O       2.59627    1.101940    0.981160   3.9224   83.77 -0.2365  0.0297  0.2661  1350.1940  0.192097 -404.367127 -404.356621 -404.355677 -404.402468  38.188 -2063.082675 -2076.042618 -2088.490514 -1915.640022
60848    gdb_60849               CC1CC1(O)C(O)C=O       3.20430    1.070760    0.956030   2.2809   72.70 -0.2516 -0.0354  0.2163  1288.2813  0.155842 -460.155612 -460.145795 -460.144851 -460.190226  36.218 -1806.292814 -1817.018825 -1827.687733 -1678.246465
60849    gdb_60850               CC1NC1(C)C(O)C=O       3.15819    1.078370    0.936050   2.0882   76.22 -0.2437 -0.0449  0.1989  1316.0735  0.168390 -440.273214 -440.263230 -440.262286 -440.308319  36.470 -1867.818189 -1879.327959 -1890.589863 -1733.342383
60850    gdb_60851               CC1OC1(C)C(O)C=O       2.99807    1.098620    0.989740   2.9894   72.49 -0.2580 -0.0380  0.2200  1279.1486  0.154991 -460.156770 -460.146680 -460.145736 -460.192083  36.169 -1807.019470 -1817.574171 -1828.243079 -1679.411749
60851    gdb_60852               CN(C=O)C1(C)CC1O       2.18620    1.344940    1.115590   3.7799   76.26 -0.2428  0.0196  0.2624  1204.0765  0.168243 -440.288438 -440.278197 -440.277253 -440.323567  37.057 -1877.371386 -1888.719886 -1899.981790 -1742.910640
60852    gdb_60853               CN1CC1(C)C(O)C=O       2.72988    1.132300    1.017380   2.4343   76.25 -0.2344 -0.0359  0.1985  1271.6371  0.167653 -440.262698 -440.252679 -440.251735 -440.297600  36.585 -1861.219304 -1872.707112 -1883.969016 -1726.616114
60853    gdb_60854               OC(C=O)C1(O)CC1O       2.49471    1.329780    1.040320   2.7223   65.20 -0.2330 -0.0510  0.1820  1154.6320  0.132563 -496.075803 -496.066555 -496.065611 -496.109801  34.622 -1619.878715 -1629.184046 -1638.666962 -1504.560759
60854    gdb_60855               CC(C=O)C1(C)CCC1       2.26140    1.268290    1.054880   2.5991   85.49 -0.2420 -0.0220  0.2200  1287.5754  0.203790 -388.296477 -388.286336 -388.285392 -388.331721  37.751 -2167.353335 -2181.431500 -2194.472392 -2013.472441
60855    gdb_60856               CC(C=O)C1(C)CCO1       2.76545    1.152840    1.066290   3.5037   78.28 -0.2410 -0.0193  0.2217  1252.0236  0.179700 -424.226371 -424.216353 -424.215409 -424.261673  36.188 -1987.027956 -1999.405571 -2011.260471 -1846.298395
60856    gdb_60857               CC(C=O)C1(C)COC1       2.15888    1.330830    1.119160   3.3252   78.12 -0.2449 -0.0323  0.2125  1218.1224  0.179860 -424.214903 -424.204867 -424.203923 -424.250438  36.000 -1979.831683 -1992.198003 -2004.052903 -1839.248332
60857    gdb_60858               CC(C=O)C1(O)CCC1       2.20901    1.313350    1.111640   3.2935   78.39 -0.2393 -0.0202  0.2191  1225.2387  0.179782 -424.226921 -424.216872 -424.215928 -424.262696  36.782 -1987.373086 -1999.731248 -2011.586149 -1846.940337
60858    gdb_60859               CC(C=O)C1(O)COC1       2.23921    1.373100    1.134000   2.7884   71.25 -0.2470 -0.0274  0.2196  1165.2930  0.156035 -460.145004 -460.135269 -460.134325 -460.179972  34.897 -1799.636199 -1810.413666 -1821.082574 -1671.811988
60859    gdb_60860               CC1(CCC1)C(O)C=O       2.82168    1.127710    1.091190   2.2821   78.72 -0.2671 -0.0365  0.2306  1242.6911  0.180540 -424.227598 -424.218052 -424.217108 -424.261818  35.936 -1987.797910 -2000.471709 -2012.326609 -1846.389384
60860    gdb_60861               CC1(CCO1)C(O)C=O       2.40418    1.449310    1.121080   1.5211   71.12 -0.2505 -0.0411  0.2094  1140.5913  0.156550 -460.155401 -460.145999 -460.145055 -460.189966  34.306 -1806.160410 -1817.146837 -1827.815745 -1678.083313
60861    gdb_60862               CC1(COC1)C(O)C=O       2.93176    1.113720    1.076360   1.4532   71.41 -0.2533 -0.0451  0.2082  1208.4279  0.156775 -460.145845 -460.136452 -460.135508 -460.180293  34.087 -1800.163934 -1811.156009 -1821.824917 -1672.013418
60862    gdb_60863               CC1(CCC1)N(C)C=O       2.81890    1.121180    1.038280   4.0336   83.16 -0.2331  0.0319  0.2650  1289.8179  0.193423 -404.365972 -404.356167 -404.355223 -404.400595  36.481 -2062.357902 -2075.757729 -2088.205625 -1914.464698
60863    gdb_60864               CC1(COC1)N(C)C=O       2.84471    1.122560    1.045900   2.7585   75.92 -0.2445  0.0212  0.2656  1244.9191  0.169457 -440.282154 -440.272520 -440.271576 -440.316817  34.741 -1873.428120 -1885.157518 -1896.419422 -1738.674954
60864    gdb_60865               OC(C=O)C1(O)CCC1       2.58427    1.323060    1.135030   2.5126   71.30 -0.2601 -0.0356  0.2245  1148.5056  0.156930 -460.158266 -460.149020 -460.148076 -460.192203  34.758 -1807.958223 -1819.042542 -1829.711450 -1679.487050
60865    gdb_60866               OC(C=O)C1(O)COC1       2.75453    1.252370    1.111490   2.4911   64.33 -0.2577 -0.0449  0.2129  1130.8589  0.133009 -496.073882 -496.064761 -496.063816 -496.108261  32.923 -1618.673271 -1628.058295 -1637.540584 -1503.594395
60866    gdb_60867              CC(C=O)C1(CC1)C#C       2.04525    1.279930    1.139670   2.5382   82.12 -0.2383 -0.0208  0.2174  1220.2478  0.155558 -385.855446 -385.845462 -385.844517 -385.890865  36.295 -1891.287653 -1901.910126 -1912.578406 -1764.258496
60867    gdb_60868              CC(C=O)C1(CC1)C#N       2.06410    1.290130    1.146540   3.4278   76.77 -0.2571 -0.0348  0.2223  1193.5783  0.145429 -401.962464 -401.952867 -401.951923 -401.997679  34.089 -1809.838240 -1819.814378 -1829.890290 -1689.058445
60868    gdb_60869              CC(C=O)C1(CN1)C#C       2.55039    1.326380    1.016110   1.6623   78.80 -0.2525 -0.0483  0.2042  1195.6334  0.144239 -401.888954 -401.879246 -401.878302 -401.923941  35.263 -1763.710053 -1773.616538 -1783.692450 -1642.787187
60869    gdb_60870              CC(C=O)C1(CN1)C#N       2.61472    1.401740    1.036080   4.1473   72.94 -0.2651 -0.0546  0.2105  1143.9896  0.134574 -417.999163 -417.989955 -417.989011 -418.033502  32.850 -1684.263021 -1693.594080 -1703.076996 -1569.310903
60870    gdb_60871              CC(C=O)C1(CO1)C#C       2.64248    1.223850    1.000500   2.1655   75.22 -0.2527 -0.0324  0.2203  1211.6680  0.131584 -421.773707 -421.764073 -421.763129 -421.808793  34.472 -1703.662462 -1712.726830 -1722.209746 -1589.539283
60871    gdb_60872              CC(C=O)C1(CO1)C#N       2.63419    1.356290    1.027730   1.8855   69.49 -0.2749 -0.0516  0.2233  1145.1160  0.121232 -437.877855 -437.868599 -437.867654 -437.912557  32.434 -1620.412098 -1628.824484 -1637.713776 -1512.425329
60872    gdb_60873              CN(C=O)C1(CC1)C#C       2.33334    1.254910    1.102400   3.6520   79.66 -0.2463  0.0185  0.2647  1202.1772  0.145237 -401.920468 -401.910928 -401.909984 -401.954927  34.877 -1783.485372 -1793.497278 -1803.573190 -1662.231180
60873    gdb_60874              CN(C=O)C1(CC1)C#N       2.37147    1.248620    1.105940   4.3637   74.48 -0.2634  0.0011  0.2645  1179.3862  0.134948 -418.025974 -418.016787 -418.015843 -418.060258  32.790 -1701.087165 -1710.431402 -1719.914318 -1586.100534
60874    gdb_60875              OC(C=O)C1(CC1)C#C       2.32972    1.392360    1.041550   1.6394   75.34 -0.2498 -0.0402  0.2096  1168.9391  0.132812 -421.785855 -421.776700 -421.775756 -421.819888  34.123 -1711.285441 -1720.650386 -1730.133302 -1596.501495
60875    gdb_60876              OC(C=O)C1(CC1)C#N       2.35369    1.394370    1.044330   2.1202   69.94 -0.2812 -0.0548  0.2264  1144.4289  0.122716 -437.892236 -437.883483 -437.882539 -437.926057  31.878 -1629.436305 -1638.164328 -1647.054248 -1520.896701
60876    gdb_60877              OC(C=O)C1(CN1)C#C       2.36311    1.394200    1.056070   1.4221   72.01 -0.2530 -0.0477  0.2054  1142.4433  0.121777 -437.824968 -437.816031 -437.815087 -437.858856  32.966 -1587.225030 -1595.837591 -1604.727511 -1478.727469
60877    gdb_60878              OC(C=O)C1(CN1)C#N       2.38782    1.395190    1.057420   2.7668   66.62 -0.2784 -0.0629  0.2156  1118.9973  0.111384 -453.929642 -453.921035 -453.920091 -453.963444  30.914 -1504.304735 -1512.235194 -1520.532118 -1402.130582
60878    gdb_60879              OC(C=O)C1(CO1)C#C       2.25881    1.387180    1.155430   1.2747   67.66 -0.2687 -0.0467  0.2220  1107.2451  0.108441 -457.702094 -457.693040 -457.692096 -457.736333  32.560 -1522.391427 -1530.042017 -1538.338941 -1420.851686
60879    gdb_60880              OC(C=O)C1(CO1)C#N       2.31055    1.372370    1.159800   4.0316   62.72 -0.2927 -0.0631  0.2296  1087.4332  0.098010 -473.804669 -473.795951 -473.795007 -473.838780  30.544 -1438.153992 -1445.126244 -1452.830172 -1342.911303
60880    gdb_60881              CC(C=O)C1(CC1)C=O       1.90308    1.454740    1.422600   3.8898   76.47 -0.2486 -0.0210  0.2276  1111.4426  0.155852 -423.038742 -423.029050 -423.028106 -423.073494  34.785 -1869.631690 -1880.436768 -1891.105676 -1741.927961
60881    gdb_60882              CC(C=O)C1(CN1)C=O       2.40590    1.456170    1.056750   1.6342   72.65 -0.2468 -0.0428  0.2040  1148.6055  0.145246 -439.077418 -439.068046 -439.067101 -439.111848  33.612 -1745.297057 -1755.413757 -1765.489041 -1623.768644
60882    gdb_60883              CC(C=O)C1(CO1)C=O       2.24996    1.389610    1.113440   0.3938   69.50 -0.2621 -0.0435  0.2186  1144.5160  0.131969 -458.956450 -458.947024 -458.946080 -458.991651  32.990 -1681.659487 -1690.853748 -1700.336664 -1567.352447
60883    gdb_60884              CN(C=O)C1(CC1)C=O       2.21207    1.360420    1.151610   5.1943   74.35 -0.2442 -0.0343  0.2100  1159.1544  0.145532 -439.103314 -439.093902 -439.092957 -439.137940  33.513 -1761.547030 -1771.638630 -1781.713914 -1640.141609
60884    gdb_60885              OC(C=O)C1(CC1)C=O       2.15987    1.492250    1.080290   2.3037   69.69 -0.2606 -0.0404  0.2202  1137.9897  0.133340 -458.969200 -458.960240 -458.959295 -459.003189  32.646 -1689.660226 -1699.146907 -1708.629196 -1574.592646
60885    gdb_60886              OC(C=O)C1(CN1)C=O       2.52000    1.375740    1.135760   3.5988   67.00 -0.2620 -0.0415  0.2205  1102.3369  0.121463 -475.002464 -474.993509 -474.992565 -475.036606  31.989 -1561.929514 -1570.530153 -1579.420073 -1453.335317
60886    gdb_60887              OC(C=O)C1(CO1)C=O       2.51307    1.378590    1.142340   3.0916   63.33 -0.2695 -0.0555  0.2140  1086.0973  0.108615 -494.882900 -494.873979 -494.873035 -494.917270  31.298 -1499.172967 -1506.906388 -1515.203312 -1397.459405
60887    gdb_60888             CC(C=O)C12CC(C1)C2       2.72972    1.259710    1.039070   2.6698   83.43 -0.2445 -0.0204  0.2241  1231.4601  0.181776 -387.054735 -387.045812 -387.044868 -387.089342  33.468 -2016.000674 -2029.066039 -2040.920939 -1875.091018
60888    gdb_60889             CC(C=O)C12CC(C1)O2       2.86961    1.284330    1.063440   2.8683   76.14 -0.2412 -0.0240  0.2172  1178.9290  0.157022 -422.969171 -422.960281 -422.959336 -423.004304  32.585 -1825.975261 -1837.283601 -1847.951882 -1698.510613
60889    gdb_60890             CC(C=O)C12CN(C1)C2       2.74008    1.268640    1.036040   2.4783   79.73 -0.2328 -0.0278  0.2050  1212.2051  0.170254 -403.077405 -403.068581 -403.067636 -403.112016  32.613 -1881.622132 -1893.860440 -1905.121717 -1747.092360
60890    gdb_60891             CN(C=O)C12CC(C1)C2       3.46823    1.150900    1.011250   3.7744   81.40 -0.2386  0.0310  0.2696  1231.5661  0.171640 -403.125541 -403.117025 -403.116081 -403.159274  32.116 -1911.827905 -1924.259486 -1935.521390 -1776.747180
60891    gdb_60892             CN(C=O)C12CN(C1)C2       3.56660    1.136720    0.998970   2.1966   77.53 -0.2468  0.0234  0.2701  1220.3149  0.159852 -419.149353 -419.140860 -419.139915 -419.183303  31.346 -1778.165978 -1789.722811 -1800.391092 -1649.598797
60892    gdb_60893             OC(C=O)C12CC(C1)C2       3.31775    1.177580    1.058130   2.2419   76.58 -0.2676 -0.0378  0.2298  1185.9565  0.158807 -422.982447 -422.974189 -422.973245 -423.015893  31.506 -1834.306071 -1846.010996 -1856.679904 -1705.782815
60893    gdb_60894             OC(C=O)C12CC(C1)O2       3.36858    1.217680    1.086480   1.6725   69.05 -0.2484 -0.0423  0.2061  1131.5520  0.134111 -458.895474 -458.887311 -458.886367 -458.928900  30.563 -1643.396498 -1653.383304 -1662.866220 -1527.975630
60894    gdb_60895             OC(C=O)C12CN(C1)C2       3.41456    1.160050    1.044780   1.7966   73.11 -0.2334 -0.0445  0.1889  1175.3917  0.147206 -439.004644 -438.996475 -438.995531 -439.038146  30.684 -1699.630717 -1710.502310 -1720.578222 -1577.519975
60895    gdb_60896               CC(C=O)C12CC1CC2       2.56004    1.290790    1.043070   2.3924   82.76 -0.2473 -0.0250  0.2223  1240.4328  0.181208 -387.073261 -387.063971 -387.063027 -387.108123  34.455 -2027.625906 -2040.460975 -2052.315875 -1886.876265
60896    gdb_60897               CC(C=O)C12CC1CO2       2.73150    1.269740    1.045750   1.6006   75.97 -0.2405 -0.0309  0.2096  1201.4284  0.157139 -422.990428 -422.981390 -422.980446 -423.025356  32.934 -1839.314220 -1850.529689 -1861.198597 -1711.720933
60897    gdb_60898               CC(C=O)C12CC1OC2       2.61363    1.291960    1.044690   2.8704   75.17 -0.2391 -0.0336  0.2055  1197.4794  0.156879 -422.985440 -422.976285 -422.975341 -423.021220  32.983 -1836.184205 -1847.326255 -1857.995163 -1709.125556
60898    gdb_60899               CC(C=O)C12CCC1N2       2.57055    1.218680    1.059380   3.1580   79.35 -0.2461 -0.0231  0.2230  1236.5523  0.169906 -403.117929 -403.108765 -403.107821 -403.152962  33.565 -1907.051307 -1919.076262 -1930.338166 -1772.786344
60899    gdb_60900               CC(C=O)C12CCC1O2       2.65799    1.200970    1.049730   1.9280   75.88 -0.2469 -0.0296  0.2173  1226.6207  0.156841 -422.999197 -422.990061 -422.989116 -423.034175  33.129 -1844.816847 -1855.970819 -1866.639100 -1717.254935
60900    gdb_60901               CC(C=O)C12CN1CC2       3.23582    1.170330    1.000040   3.3206   78.80 -0.2378 -0.0221  0.2156  1242.6079  0.169746 -403.114272 -403.105208 -403.104263 -403.148600  33.450 -1904.756506 -1916.844212 -1928.105489 -1770.049149
60901    gdb_60902               CN(C=O)C12CC1CC2       3.14618    1.133100    1.039600   3.6345   80.57 -0.2379  0.0287  0.2665  1245.2898  0.170903 -403.143877 -403.134929 -403.133985 -403.177959  33.140 -1923.333910 -1935.494407 -1946.756311 -1788.472186
60902    gdb_60903               CN(C=O)C12CC1OC2       3.26958    1.126120    1.028360   2.7379   73.25 -0.2411  0.0190  0.2601  1208.2595  0.146581 -439.055115 -439.046377 -439.045433 -439.089166  31.686 -1731.301724 -1741.816264 -1751.892176 -1609.535485
60903    gdb_60904               OC(C=O)C12CC1CC2       3.29540    1.105190    1.053430   2.1562   76.50 -0.2517 -0.0370  0.2147  1219.0593  0.158357 -423.004783 -422.996204 -422.995259 -423.038388  32.434 -1848.322112 -1859.825607 -1870.493887 -1719.898630
60904    gdb_60905               OC(C=O)C12CC1CO2       2.99512    1.303870    1.090890   1.5871   68.68 -0.2411 -0.0401  0.2010  1124.5602  0.134145 -458.919680 -458.911344 -458.910400 -458.953226  30.952 -1658.585981 -1668.464227 -1677.947143 -1543.240414
60905    gdb_60906               OC(C=O)C12CC1OC2       3.42293    1.095720    1.044240   2.4391   69.12 -0.2400 -0.0452  0.1948  1182.6889  0.134181 -458.916187 -458.907849 -458.906905 -458.949737  30.900 -1656.394092 -1666.271083 -1675.753999 -1541.051035
60906    gdb_60907               OC(C=O)C12CCC1N2       3.56842    1.114300    1.043620   3.5897   72.83 -0.2530 -0.0335  0.2195  1198.2761  0.146817 -439.045282 -439.036741 -439.035797 -439.079031  31.728 -1725.131428 -1735.769588 -1745.845500 -1603.175681
60907    gdb_60908               OC(C=O)C12CCC1O2       3.28243    1.213460    1.039140   1.1779   68.52 -0.2588 -0.0434  0.2154  1163.1154  0.133854 -458.927259 -458.918802 -458.917858 -458.961066  31.183 -1663.341871 -1673.144189 -1682.627105 -1548.160084
60908    gdb_60909               OC(C=O)C12CN1CC2       3.43377    1.181570    1.021620   2.1934   71.88 -0.2453 -0.0405  0.2049  1187.4627  0.146629 -439.039973 -439.031463 -439.030518 -439.073780  31.643 -1721.799982 -1732.457595 -1742.532880 -1599.880631
60909    gdb_60910                CC(C=O)C1=CCCC1       2.89787    0.976730    0.903780   2.8252   86.39 -0.2283 -0.0234  0.2049  1414.2458  0.181836 -387.120587 -387.111056 -387.110111 -387.155935  34.498 -2057.323397 -2070.007236 -2081.861509 -1916.878725
60910    gdb_60911                CC(C=O)C1=CCOC1       3.04700    0.983230    0.895690   1.9061   79.46 -0.2318 -0.0319  0.1999  1366.7228  0.157575 -423.036193 -423.026779 -423.025835 -423.071865  32.913 -1868.032170 -1879.011695 -1889.680603 -1740.905749
60911    gdb_60912                CC(C=O)C1=NCCO1       3.31277    1.069920    0.882260   3.8781   74.02 -0.2463 -0.0195  0.2269  1323.7847  0.146898 -439.114881 -439.105650 -439.104706 -439.150662  31.746 -1768.805426 -1779.010605 -1789.086517 -1648.124778
60912    gdb_60913                CN(C=O)C1=CCCC1       3.74834    1.013640    0.816930   3.1046   86.22 -0.2131  0.0008  0.2138  1405.3217  0.172314 -403.194956 -403.186056 -403.185112 -403.228855  32.904 -1955.386442 -1967.577060 -1978.838964 -1820.409884
60913    gdb_60914                CN(C=O)C1=CCOC1       3.88367    1.023530    0.822600   2.4707   79.23 -0.2234 -0.0096  0.2138  1350.5414  0.147789 -439.109862 -439.101042 -439.100098 -439.143890  31.476 -1765.655959 -1776.119044 -1786.194956 -1643.875287
60914    gdb_60915                CN(C=O)C1=NCCN1       3.88220    1.076480    0.864760   3.4020   77.33 -0.2280 -0.0084  0.2196  1313.3550  0.149648 -435.307444 -435.298631 -435.297687 -435.341510  31.343 -1728.765332 -1739.232182 -1749.308094 -1606.648316
60915    gdb_60916                CN(C=O)C1=NCCO1       3.90780    1.108900    0.878030   3.4649   73.67 -0.2416 -0.0071  0.2345  1280.4089  0.136863 -455.190783 -455.181917 -455.180973 -455.225670  30.358 -1667.830443 -1677.375483 -1686.858399 -1552.966176
60916    gdb_60917                OC(C=O)C1=CCCC1       3.45091    0.956770    0.933970   2.3171   78.92 -0.2409 -0.0411  0.1998  1346.1871  0.158767 -423.050124 -423.041237 -423.040293 -423.084606  32.510 -1876.773997 -1888.084220 -1898.753128 -1748.900841
60917    gdb_60918                OC(C=O)C1=CCOC1       3.56031    0.965130    0.946430   2.6874   72.00 -0.2375 -0.0498  0.1877  1291.2047  0.134427 -458.965187 -458.956401 -458.955457 -459.000011  30.950 -1687.142033 -1696.737900 -1706.220816 -1572.598422
60918    gdb_60919                OC(C=O)C1=NCCN1       3.56062    1.092590    0.919120   1.8024   70.58 -0.2219 -0.0388  0.1831  1261.9528  0.136579 -455.162955 -455.154492 -455.153548 -455.196921  30.733 -1650.368123 -1660.166048 -1669.648964 -1534.925920
60919    gdb_60920                OC(C=O)C1=NCCO1       3.77045    1.086910    0.906470   3.0887   66.72 -0.2573 -0.0371  0.2202  1253.0570  0.123797 -475.037979 -475.029428 -475.028484 -475.072549  29.796 -1584.215496 -1593.069648 -1601.959568 -1475.889873
60920    gdb_60921               CC(C=O)C1C(C)C1C       2.08531    1.255790    0.938190   2.6935   86.52 -0.2396 -0.0163  0.2233  1371.5827  0.202691 -388.295447 -388.284407 -388.283463 -388.332437  39.197 -2166.707001 -2180.221035 -2193.261927 -2013.921737
60921    gdb_60922               CC(C=O)C1C(C)C1O       2.08948    1.448890    1.010170   3.0326   79.11 -0.2417 -0.0403  0.2014  1254.7802  0.179989 -424.224918 -424.214795 -424.213851 -424.260106  36.927 -1986.116186 -1998.427912 -2010.282812 -1845.315089
60922    gdb_60923               CC(C=O)C1C(C)N1C       2.19465    1.256310    0.957020   2.7103   83.19 -0.2209 -0.0227  0.1982  1334.1179  0.190907 -404.326848 -404.316017 -404.315073 -404.363373  38.310 -2037.807240 -2050.563243 -2063.011139 -1891.107558
60923    gdb_60924               CC(C=O)C1C(O)C1O       2.30492    1.255620    1.012390   4.5415   72.06 -0.2349 -0.0084  0.2265  1241.9968  0.156212 -460.140856 -460.130883 -460.129939 -460.176469  35.929 -1797.033291 -1807.661411 -1818.330319 -1669.613824
60924    gdb_60925               CC(C=O)N1C(C)C1C       2.25297    1.246920    0.955050   2.7847   83.34 -0.2285 -0.0205  0.2080  1333.9357  0.190660 -404.331662 -404.320883 -404.319939 -404.367969  38.455 -2040.828068 -2053.616701 -2066.064597 -1893.991589
60925    gdb_60926               CC1C(C(O)C=O)N1C       2.64859    1.127370    0.906530   2.8061   77.42 -0.2267 -0.0404  0.1863  1332.1812  0.167717 -440.254456 -440.244247 -440.243303 -440.290030  36.475 -1856.047375 -1867.415956 -1878.677860 -1721.865871
60926    gdb_60927               CC1C(C)C1C(O)C=O       2.55216    1.100720    0.884630   2.5737   80.11 -0.2596 -0.0338  0.2258  1378.9345  0.179845 -424.223300 -424.212990 -424.212046 -424.258967  37.228 -1985.100876 -1997.295259 -2009.150159 -1844.600356
60927    gdb_60928               CC1C(C)C1N(C)C=O       2.37343    1.233580    0.983220   3.8198   83.67 -0.2355  0.0266  0.2621  1311.5663  0.192960 -404.361853 -404.351515 -404.350571 -404.397071  37.503 -2059.773192 -2072.838557 -2085.286453 -1912.253356
60928    gdb_60929               CC1C(O)C1C(O)C=O       2.65597    1.133780    0.917310   3.6078   72.75 -0.2537 -0.0289  0.2248  1303.7742  0.156392 -460.148776 -460.138819 -460.137875 -460.184277  35.816 -1802.003163 -1812.641323 -1823.310231 -1674.513414
60929    gdb_60930               CC1C(O)C1N(C)C=O       2.42370    1.264820    1.004830   2.7378   76.47 -0.2366  0.0146  0.2512  1249.7196  0.169221 -440.283741 -440.273658 -440.272714 -440.318785  36.280 -1874.423976 -1885.871623 -1897.133527 -1739.909892
60930    gdb_60931               CN(C=O)C1C(O)C1O       2.55130    1.294740    1.050190   5.2258   69.63 -0.2348  0.0303  0.2652  1178.1542  0.145871 -476.207335 -476.197690 -476.196746 -476.241914  34.642 -1690.145291 -1700.090053 -1710.165965 -1568.454353
60931    gdb_60932               OC(C=O)C1C(O)C1O       2.75053    1.146650    0.938090   3.8282   65.29 -0.2448 -0.0294  0.2154  1241.5953  0.133216 -496.069766 -496.060440 -496.059496 -496.104282  34.043 -1616.090444 -1625.346829 -1634.829745 -1501.097537
60932    gdb_60933               CC(C=O)C1C2CC1C2       2.87964    1.135010    0.967520   2.6951   83.75 -0.2442 -0.0191  0.2252  1302.0971  0.182149 -387.048010 -387.039202 -387.038258 -387.082565  33.028 -2011.780676 -2024.918205 -2036.773105 -1870.838390
60933    gdb_60934               CC(C=O)C1C2CC1O2       2.91963    1.124560    0.959140   2.2525   76.22 -0.2426 -0.0274  0.2152  1270.5989  0.157461 -422.958848 -422.950131 -422.949186 -422.993368  32.053 -1819.497486 -1830.914385 -1841.582665 -1691.648175
60934    gdb_60935               CC(C=O)C1C2CN1C2       3.01386    1.147810    0.980600   3.9145   80.17 -0.2342 -0.0192  0.2151  1269.9201  0.170525 -403.071824 -403.063118 -403.062174 -403.106281  32.251 -1878.120004 -1890.432358 -1901.694262 -1743.493596
60935    gdb_60936               CC(C=O)N1C2CC1C2       3.19715    1.122960    0.990600   2.9726   80.77 -0.2291 -0.0207  0.2084  1264.9100  0.169601 -403.076226 -403.067492 -403.066548 -403.110563  32.681 -1880.882299 -1893.177083 -1904.438987 -1746.180589
60936    gdb_60937               CN(C=O)C1C2CC1C2       3.59497    1.130090    1.002810   3.8529   80.87 -0.2397  0.0306  0.2703  1240.5763  0.171917 -403.118177 -403.109734 -403.108790 -403.151890  31.629 -1907.206929 -1919.684318 -1930.946222 -1772.113654
60937    gdb_60938               CN(C=O)C1C2CC1O2       3.65028    1.120300    0.993170   2.0913   73.32 -0.2436  0.0209  0.2645  1208.3061  0.147074 -439.027833 -439.019461 -439.018517 -439.061524  30.689 -1714.182023 -1724.926232 -1735.002144 -1592.189881
60938    gdb_60939               OC(C=O)C1C2CC1C2       3.73632    1.023900    0.944060   2.4426   77.13 -0.2680 -0.0363  0.2317  1286.1230  0.159196 -422.975780 -422.967650 -422.966706 -423.009143  31.092 -1830.122468 -1841.907715 -1852.576623 -1701.547129
60939    gdb_60940               OC(C=O)C1C2CC1O2       3.86804    1.005220    0.930480   2.2577   69.63 -0.2460 -0.0446  0.2014  1259.2564  0.134382 -458.885779 -458.877714 -458.876770 -458.919236  30.149 -1637.312798 -1647.361100 -1656.844016 -1521.911383
60940    gdb_60941               OC(C=O)C1C2CN1C2       3.73073    1.067500    0.972830   2.3211   73.35 -0.2405 -0.0388  0.2017  1238.1474  0.147599 -438.999891 -438.991865 -438.990921 -439.033297  30.292 -1696.648167 -1707.609494 -1717.685406 -1574.477184
60941    gdb_60942               CC(C=O)C1C2CCC12       2.48079    1.286490    1.035120   2.7257   82.74 -0.2404 -0.0169  0.2235  1248.2511  0.181764 -387.070656 -387.061509 -387.060565 -387.105478  33.949 -2025.991245 -2038.916048 -2050.770948 -1885.216504
60942    gdb_60943               CC(C=O)C1C2CCN12       2.52775    1.326750    1.060300   3.1197   78.82 -0.2321 -0.0244  0.2077  1208.2297  0.170222 -403.107158 -403.098178 -403.097234 -403.141542  33.089 -1900.292407 -1912.432824 -1923.694728 -1765.620191
60943    gdb_60944               CC(C=O)C1C2COC12       3.39036    1.061910    0.954850   3.1840   75.62 -0.2446 -0.0179  0.2267  1274.2216  0.157601 -422.987145 -422.978280 -422.977336 -423.021603  32.268 -1837.254108 -1848.578136 -1859.247044 -1709.365891
60944    gdb_60945               CC(C=O)N1C2CCC12       2.86763    1.188870    1.028030   2.8493   79.48 -0.2457 -0.0218  0.2239  1240.1301  0.169407 -403.108018 -403.098985 -403.098041 -403.142719  33.277 -1900.832065 -1912.939224 -1924.201128 -1766.358769
60945    gdb_60946               CN(C=O)C1C2CCC12       2.98074    1.232170    1.097700   3.9554   79.67 -0.2364  0.0276  0.2641  1189.0653  0.171565 -403.139681 -403.130963 -403.130019 -403.173302  32.497 -1920.700883 -1933.005706 -1944.267611 -1785.549877
60946    gdb_60947               CN(C=O)C1C2COC12       3.14481    1.236680    1.126350   4.0934   72.61 -0.2376  0.0256  0.2632  1135.8924  0.147385 -439.052939 -439.044464 -439.043519 -439.086540  30.897 -1729.936264 -1740.615840 -1750.691124 -1607.887646
60947    gdb_60948               OC(C=O)C1C2CCC12       3.48917    1.049750    0.954070   2.6849   76.32 -0.2549 -0.0337  0.2212  1277.6184  0.158692 -422.998040 -422.989521 -422.988577 -423.031878  32.064 -1844.090819 -1855.631964 -1866.300872 -1715.813546
60948    gdb_60949               OC(C=O)C1C2CCN12       3.52703    1.083800    0.978410   2.2626   72.29 -0.2388 -0.0413  0.1976  1234.4258  0.146978 -439.033155 -439.024773 -439.023829 -439.066806  31.255 -1717.521626 -1728.259560 -1738.335472 -1595.504383
60949    gdb_60950               OC(C=O)C1C2COC12       3.72915    1.050730    0.965580   2.2747   69.10 -0.2442 -0.0359  0.2082  1228.2831  0.134588 -458.913401 -458.905120 -458.904176 -458.947212  30.457 -1654.645852 -1664.558611 -1674.041527 -1539.466575
60950    gdb_60951              CC(C=O)C1CC(=N)O1       2.57347    1.253370    1.028980   3.8287   73.48 -0.2581 -0.0381  0.2200  1215.5151  0.145653 -439.096303 -439.087122 -439.086178 -439.131119  32.807 -1757.147564 -1767.384119 -1777.460031 -1635.861370
60951    gdb_60952              CC(C=O)C1CC(=O)C1       3.05611    0.962890    0.773890   3.3147   77.02 -0.2480 -0.0318  0.2162  1442.1036  0.155916 -423.046949 -423.037340 -423.036396 -423.082804  34.237 -1874.781656 -1885.638817 -1896.307725 -1747.770070
60952    gdb_60953              CC(C=O)C1CC(=O)N1       2.63886    1.179720    0.974410   5.0598   72.72 -0.2530 -0.0354  0.2175  1250.2698  0.145715 -439.117403 -439.108134 -439.107190 -439.152195  33.243 -1770.388004 -1780.569338 -1790.645250 -1649.086749
60953    gdb_60954              CC(C=O)C1CC(=O)O1       2.58749    1.267470    1.039110   4.5567   68.42 -0.2661 -0.0435  0.2226  1186.1385  0.133672 -459.001263 -458.992278 -458.991334 -459.035844  31.773 -1709.780047 -1719.251041 -1728.733957 -1595.083952
60954    gdb_60955              CC(C=O)N1CC(=O)C1       3.58883    0.933930    0.774650   2.0982   74.36 -0.2470 -0.0357  0.2112  1419.3407  0.144241 -439.079225 -439.069892 -439.068948 -439.114312  33.155 -1746.430966 -1756.572139 -1766.648051 -1625.314826
60955    gdb_60956              CN(C=O)C1CC(=O)C1       3.74381    0.886160    0.816980   2.9285   74.29 -0.2422 -0.0344  0.2078  1412.9469  0.145673 -439.108969 -439.099674 -439.098730 -439.144665  32.919 -1765.095593 -1775.260612 -1785.336524 -1644.361607
60956    gdb_60957              OC(C=O)C1CC(=N)O1       4.21515    0.931550    0.804200   0.6835   67.66 -0.2727 -0.0517  0.2210  1356.7113  0.122650 -475.024504 -475.015933 -475.014989 -475.058623  30.895 -1575.759813 -1584.601415 -1593.491335 -1467.151183
60957    gdb_60958              OC(C=O)C1CC(=O)C1       4.02519    0.903350    0.855090   3.3064   69.87 -0.2455 -0.0499  0.1956  1340.8509  0.133287 -458.976848 -458.968075 -458.967131 -459.011086  32.022 -1694.459415 -1704.063440 -1713.546356 -1579.548085
60958    gdb_60959              OC(C=O)C1CC(=O)N1       4.39285    0.883030    0.768220   2.0564   67.14 -0.2601 -0.0534  0.2067  1392.6614  0.122566 -475.045994 -475.037250 -475.036306 -475.080262  31.445 -1589.244981 -1597.978024 -1606.867944 -1480.729850
60959    gdb_60960              OC(C=O)C1CC(=O)O1       4.25483    0.928490    0.803210   1.6692   62.58 -0.2876 -0.0555  0.2321  1333.4843  0.110639 -494.929178 -494.920787 -494.919843 -494.963154  29.867 -1528.212828 -1536.278829 -1544.575753 -1426.252028
60960    gdb_60961               CC(C=O)C1CC(C)C1       2.90659    0.904470    0.749500   2.8058   87.28 -0.2427 -0.0177  0.2249  1595.0420  0.203625 -388.301330 -388.291002 -388.290058 -388.337553  37.543 -2170.398636 -2184.359457 -2197.400349 -2017.132073
60961    gdb_60962               CC(C=O)C1CC(C)O1       2.35586    1.301180    1.049230   1.8246   78.60 -0.2424 -0.0249  0.2175  1260.4532  0.180091 -424.228852 -424.218947 -424.218003 -424.264125  35.763 -1988.584806 -2001.033330 -2012.888230 -1847.837047
60962    gdb_60963               CC(C=O)C1CC(O)C1       2.97656    0.896220    0.743160   2.2600   79.68 -0.2472 -0.0223  0.2249  1539.2812  0.180311 -424.225863 -424.215899 -424.214955 -424.261655  36.239 -1986.709182 -1999.120682 -2010.975582 -1846.287100
60963    gdb_60964               CC(C=O)N1CC(C)C1       3.24551    0.926180    0.791750   2.8776   84.10 -0.2247 -0.0224  0.2024  1513.9427  0.191942 -404.337042 -404.326934 -404.325990 -404.372724  36.485 -2044.204066 -2057.413758 -2069.861654 -1896.975395
60964    gdb_60965               CC(C=O)N1CC(O)C1       3.29617    0.924830    0.792640   1.9336   76.79 -0.2362 -0.0279  0.2083  1454.7528  0.168532 -440.260285 -440.250539 -440.249595 -440.295690  35.132 -1859.705125 -1871.364242 -1882.626146 -1725.417572
60965    gdb_60966               CC1CC(C1)C(O)C=O       4.19091    0.832730    0.741100   2.4594   80.18 -0.2675 -0.0358  0.2317  1559.1227  0.180616 -424.227807 -424.218133 -424.217189 -424.262855  35.624 -1987.929059 -2000.522537 -2012.377437 -1847.040111
60966    gdb_60967               CC1CC(C1)N(C)C=O       3.77585    0.851350    0.789380   3.9729   84.24 -0.2344  0.0288  0.2633  1544.5485  0.193683 -404.364327 -404.354363 -404.353419 -404.399943  36.113 -2061.325649 -2074.625703 -2087.073599 -1914.055562
60967    gdb_60968               CC1CC(O1)C(O)C=O       4.13417    0.883440    0.768260   2.5163   72.95 -0.2532 -0.0379  0.2153  1479.4565  0.156921 -460.156853 -460.147434 -460.146490 -460.191986  33.899 -1807.071553 -1818.047313 -1828.716221 -1679.350881
60968    gdb_60969               CN(C=O)C1CC(O)C1       3.71008    0.857340    0.755510   2.6510   77.08 -0.2397  0.0276  0.2673  1506.8969  0.170264 -440.291385 -440.281833 -440.280889 -440.326278  34.810 -1879.220655 -1891.001509 -1902.263413 -1744.611817
60969    gdb_60970               CN1CC(C1)N(C)C=O       3.33360    0.969940    0.856750   4.5297   81.91 -0.2255  0.0300  0.2555  1435.2292  0.181929 -420.398336 -420.388499 -420.387555 -420.434015  35.010 -1934.062432 -1946.552998 -1958.407898 -1793.209251
60970    gdb_60971               CN1CC(C1)C(O)C=O       4.23905    0.829300    0.736200   2.2226   77.41 -0.2194 -0.0404  0.1790  1544.2357  0.168963 -440.261831 -440.252281 -440.251337 -440.296877  34.518 -1860.675254 -1872.457363 -1883.719267 -1726.162425
60971    gdb_60972               OC(C=O)C1CC(O)C1       2.72532    1.194460    1.152400   4.3244   71.79 -0.2381 -0.0193  0.2187  1165.6771  0.157551 -460.149703 -460.140598 -460.139654 -460.183754  34.072 -1802.584863 -1813.757661 -1824.426569 -1674.185227
60972    gdb_60973               CC(C=O)C1CC1(C)C       2.21739    1.157440    0.922800   2.5852   87.00 -0.2411 -0.0171  0.2240  1406.5066  0.202336 -388.300136 -388.289286 -388.288342 -388.336522  39.456 -2169.649391 -2183.282651 -2196.323543 -2016.485111
60973    gdb_60974               CC(C=O)C1CC1(C)O       2.25299    1.170890    0.926280   2.9198   79.90 -0.2422 -0.0181  0.2241  1354.2222  0.178624 -424.224734 -424.214189 -424.213245 -424.260750  38.327 -1986.000724 -1998.047642 -2009.902542 -1845.719205
60974    gdb_60975               CC(C=O)C1NC1(C)C       2.30044    1.109640    0.908430   2.9218   83.56 -0.2458 -0.0209  0.2249  1409.9547  0.190906 -404.344858 -404.334102 -404.333158 -404.381512  38.660 -2049.108677 -2061.911743 -2074.359639 -1902.489944
60975    gdb_60976               CC(C=O)C1OC1(C)C       2.38682    1.077290    0.901010   1.4719   79.89 -0.2486 -0.0280  0.2207  1406.5201  0.178010 -424.229592 -424.218853 -424.217908 -424.266329  38.068 -1989.049163 -2000.974344 -2012.828616 -1849.220077
60976    gdb_60977               CC(C=O)N1CC1(C)C       2.34595    1.163390    0.952070   2.5755   83.83 -0.2364 -0.0217  0.2147  1361.9925  0.190019 -404.337802 -404.327039 -404.326095 -404.374048  38.821 -2044.680973 -2057.479647 -2069.927543 -1897.806217
60977    gdb_60978               CC1(C)CC1C(O)C=O       3.19224    0.928860    0.859010   2.3951   80.85 -0.2590 -0.0345  0.2245  1442.5507  0.179370 -424.228816 -424.218633 -424.217689 -424.264122  37.492 -1988.562216 -2000.836292 -2012.691192 -1847.835165
60978    gdb_60979               CC1(C)NC1C(O)C=O       3.29789    0.916820    0.857980   2.4948   77.34 -0.2486 -0.0345  0.2141  1432.7818  0.168011 -440.273952 -440.263890 -440.262946 -440.309271  36.679 -1868.281291 -1879.742115 -1891.004019 -1733.939771
60979    gdb_60980               CC1(C)OC1C(O)C=O       3.37319    0.916220    0.863830   1.9599   73.47 -0.2688 -0.0409  0.2278  1414.9834  0.155057 -460.157868 -460.147848 -460.146904 -460.193216  36.071 -1807.708474 -1818.307101 -1828.976009 -1680.122717
60980    gdb_60981               CC1(O)CC1C(O)C=O       3.27458    0.935680    0.858980   3.4102   73.57 -0.2545 -0.0363  0.2182  1390.0228  0.155539 -460.152612 -460.142704 -460.141760 -460.187660  36.404 -1804.410287 -1815.079195 -1825.748103 -1676.636277
60981    gdb_60982               CN(C=O)C1CC1(C)C       3.15935    0.978970    0.914430   3.8928   84.44 -0.2341  0.0288  0.2629  1403.4023  0.192231 -404.367768 -404.357395 -404.356451 -404.402911  37.992 -2063.484908 -2076.528310 -2088.976206 -1915.918009
60982    gdb_60983               CN(C=O)C1CC1(C)O       3.21009    0.982940    0.915780   3.9387   77.16 -0.2353  0.0272  0.2625  1351.5376  0.168541 -440.291725 -440.281648 -440.280703 -440.326589  36.858 -1879.434008 -1890.885420 -1902.146696 -1744.806972
60983    gdb_60984                CC(C=O)C1CC1C#C       2.05622    1.333060    0.925360   3.0534   82.26 -0.2430 -0.0193  0.2237  1303.6255  0.155816 -385.854791 -385.844822 -385.843878 -385.890719  35.831 -1890.876635 -1901.508520 -1912.177428 -1764.166880
60984    gdb_60985                CC(C=O)C1CC1C#N       2.41487    1.156380    0.907760   4.3244   77.10 -0.2566 -0.0296  0.2270  1306.6732  0.145844 -401.964108 -401.954646 -401.953702 -401.999174  33.539 -1810.869865 -1820.930717 -1831.006629 -1689.996571
60985    gdb_60986                CC(C=O)C1NC1C#C       2.42843    1.146440    0.894140   2.5264   78.97 -0.2486 -0.0222  0.2264  1323.2887  0.144690 -401.895845 -401.886178 -401.885234 -401.930991  34.753 -1768.034218 -1777.966430 -1788.042342 -1647.211125
60986    gdb_60987                CC(C=O)C1NC1C#N       2.47594    1.142300    0.898120   4.5120   73.72 -0.2608 -0.0338  0.2270  1296.7883  0.134285 -418.000931 -417.991588 -417.990644 -418.036018  32.732 -1685.372457 -1694.618802 -1704.101718 -1570.889715
60987    gdb_60988                CC(C=O)C1OC1C#C       2.17039    1.228850    0.921610   1.3405   75.31 -0.2524 -0.0308  0.2216  1291.5847  0.131712 -421.774765 -421.765076 -421.764132 -421.810514  34.118 -1704.326367 -1713.356221 -1722.839137 -1590.619226
60988    gdb_60989                CC(C=O)C1OC1C#N       2.21719    1.213000    0.923840   4.5789   70.26 -0.2657 -0.0428  0.2230  1269.5176  0.121321 -437.877317 -437.867971 -437.867027 -437.912939  32.109 -1620.074498 -1628.430408 -1637.320328 -1512.665038
60989    gdb_60990                CC(C=O)N1CC1C#C       2.29594    1.284240    0.944050   2.8513   79.09 -0.2416 -0.0242  0.2174  1265.9358  0.143674 -401.889215 -401.879415 -401.878471 -401.924993  34.964 -1763.873833 -1773.722587 -1783.798499 -1643.447326
60990    gdb_60991                CC(C=O)N1CC1C#N       2.39135    1.245680    0.944240   4.1170   73.99 -0.2590 -0.0353  0.2236  1247.6323  0.133383 -417.993848 -417.984440 -417.983495 -418.029078  32.889 -1680.927811 -1690.133368 -1699.615657 -1566.534803
60991    gdb_60992                CN(C=O)C1CC1C#C       2.51855    1.170790    1.013920   3.6471   79.93 -0.2360  0.0236  0.2596  1245.2355  0.145866 -401.921064 -401.911646 -401.910701 -401.955585  34.293 -1783.859367 -1793.947830 -1804.023114 -1662.644081
60992    gdb_60993                CN(C=O)C1CC1C#N       2.58219    1.167380    1.011750   5.4676   74.79 -0.2553  0.0079  0.2632  1222.0488  0.135509 -418.027212 -418.018112 -418.017168 -418.061653  32.217 -1701.864021 -1711.262851 -1720.745767 -1586.975909
60993    gdb_60994                OC(C=O)C1CC1C#C       2.49030    1.165840    0.908910   2.1195   75.52 -0.2537 -0.0373  0.2164  1282.3949  0.133013 -421.783787 -421.774552 -421.773608 -421.818308  33.855 -1709.987753 -1719.302496 -1728.785412 -1595.510031
60994    gdb_60995                OC(C=O)C1CC1C#N       2.54350    1.160480    0.911360   3.3369   70.27 -0.2796 -0.0487  0.2309  1257.2042  0.122732 -437.890446 -437.881573 -437.880629 -437.924853  31.709 -1628.313064 -1636.965786 -1645.855706 -1520.141180
60995    gdb_60996                OC(C=O)C1NC1C#C       3.61411    1.034220    0.903330   4.1534   72.91 -0.2411 -0.0276  0.2136  1265.2756  0.121153 -437.816402 -437.807161 -437.806217 -437.851176  33.187 -1581.849788 -1590.271586 -1599.161506 -1473.908199
60996    gdb_60997                OC(C=O)C1NC1C#N       3.41241    1.097330    0.936150   6.2641   67.48 -0.2748 -0.0510  0.2237  1208.5948  0.111014 -453.922559 -453.913767 -453.912823 -453.956837  31.005 -1499.860089 -1507.674459 -1515.971383 -1397.984630
60997    gdb_60998                OC(C=O)C1OC1C#C       3.42182    1.095860    0.930140   2.8682   69.16 -0.2605 -0.0460  0.2146  1222.8968  0.108494 -457.697873 -457.688847 -457.687903 -457.732327  32.213 -1519.742712 -1527.410872 -1535.707796 -1418.337885
60998    gdb_60999                OC(C=O)C1OC1C#N       2.18358    1.545290    1.103600   3.4293   62.23 -0.2848 -0.0560  0.2288  1075.9001  0.098331 -473.801520 -473.792924 -473.791979 -473.835701  30.074 -1436.177966 -1443.226774 -1450.930075 -1340.979203
60999    gdb_61000                CC(C=O)C1CC1C=O       2.14458    1.238440    0.855080   5.2027   77.92 -0.2489 -0.0291  0.2198  1355.0797  0.156049 -423.033378 -423.023501 -423.022557 -423.069560  34.618 -1866.265732 -1876.954720 -1887.623628 -1739.459341
61000    gdb_61001                CC(C=O)C1CN1C=O       2.11727    1.317350    1.169750   4.7218   73.50 -0.2557 -0.0493  0.2064  1172.2724  0.144693 -439.080887 -439.071225 -439.070281 -439.116433  33.438 -1747.473886 -1757.408608 -1767.484520 -1626.645773
61001    gdb_61002                CC(C=O)C1NC1C=O       2.15979    1.188870    0.840580   5.0139   74.22 -0.2549 -0.0335  0.2214  1361.5944  0.144568 -439.072578 -439.062808 -439.061864 -439.109022  33.811 -1742.259913 -1752.126865 -1762.202777 -1621.995303
61002    gdb_61003                CC(C=O)C1OC1C=O       2.15461    1.349810    1.116130   1.5391   69.61 -0.2596 -0.0483  0.2112  1168.9870  0.131938 -458.955358 -458.945818 -458.944874 -458.991059  32.746 -1680.974247 -1690.096973 -1699.579889 -1566.980962
61003    gdb_61004                CC(C=O)N1CC1C=O       2.14946    1.560410    1.190670   2.2150   74.32 -0.2414 -0.0382  0.2033  1114.8146  0.144233 -439.069073 -439.059611 -439.058667 -439.103658  33.461 -1740.060494 -1750.120718 -1760.196630 -1618.629345
61004    gdb_61005                CN(C=O)C1CC1C=O       2.86148    1.010920    0.886550   3.3779   75.44 -0.2505 -0.0323  0.2183  1337.3509  0.145919 -439.100574 -439.091190 -439.090246 -439.135444  33.126 -1759.827655 -1769.936825 -1780.012737 -1638.575346
61005    gdb_61006                OC(C=O)C1CC1C=O       3.86032    0.895340    0.812630   3.6417   71.22 -0.2423 -0.0529  0.1894  1381.9605  0.133309 -458.962430 -458.953342 -458.952398 -458.997121  32.495 -1685.411990 -1694.818350 -1704.301266 -1570.784921
61006    gdb_61007                OC(C=O)C1CN1C=O       3.22463    0.920200    0.901010   2.9669   67.49 -0.2639 -0.0500  0.2139  1328.9628  0.121667 -475.011872 -475.002837 -475.001893 -475.046728  31.511 -1567.833119 -1576.383557 -1585.273477 -1459.686963
61007    gdb_61008                OC(C=O)C1NC1C=O       3.56302    0.993770    0.872350   4.4221   67.45 -0.2461 -0.0491  0.1970  1291.4758  0.121729 -475.000009 -474.991001 -474.990057 -475.035008  31.707 -1560.388980 -1568.956360 -1577.846280 -1452.332557
61008    gdb_61009                OC(C=O)C1OC1C=O       2.31271    1.553910    1.236870   3.1070   62.56 -0.2686 -0.0565  0.2121  1030.7910  0.109016 -494.876357 -494.867572 -494.866628 -494.910961  30.677 -1495.067175 -1502.885938 -1511.182862 -1393.500451
61009    gdb_61010               CC(C=O)C1CC2CC12       2.64603    1.219650    0.939300   2.8070   82.62 -0.2413 -0.0177  0.2236  1300.7970  0.181444 -387.071401 -387.062218 -387.061274 -387.106133  34.113 -2026.458739 -2039.360952 -2051.215852 -1885.627522
61010    gdb_61011               CC(C=O)C1CC2CN12       2.73541    1.250980    0.961910   3.6244   78.89 -0.2376 -0.0197  0.2179  1258.4287  0.169850 -403.108916 -403.099872 -403.098928 -403.143401  33.272 -1901.395568 -1913.495824 -1924.757728 -1766.786730
61011    gdb_61012               CC(C=O)C1CC2NC12       3.28731    1.088800    0.914330   3.6258   79.31 -0.2374 -0.0150  0.2224  1305.8747  0.170060 -403.112063 -403.103067 -403.102122 -403.146405  33.257 -1903.370339 -1915.500715 -1926.761992 -1768.671767
61012    gdb_61013               CC(C=O)C1CC2OC12       3.33637    1.091490    0.917820   2.9925   75.33 -0.2472 -0.0211  0.2261  1283.7657  0.157241 -422.995425 -422.986531 -422.985587 -423.029707  32.505 -1842.449883 -1853.755712 -1864.424620 -1714.451224
61013    gdb_61014               CC(C=O)C1CN2CC12       2.71076    1.206660    0.937060   2.1939   79.03 -0.2363 -0.0252  0.2111  1282.7152  0.169935 -403.107888 -403.098847 -403.097902 -403.142601  33.136 -1900.750489 -1912.852627 -1924.113904 -1766.284723
61014    gdb_61015               CC(C=O)C1OC2CC12       2.81485    1.209700    0.955400   1.9098   75.63 -0.2420 -0.0276  0.2145  1254.7100  0.157233 -422.988875 -422.979961 -422.979017 -423.023471  32.656 -1838.339699 -1849.632978 -1860.301886 -1710.538078
61015    gdb_61016               CC(C=O)N1CC2CC12       2.93980    1.201620    0.955430   2.8222   79.74 -0.2212 -0.0228  0.1983  1267.1467  0.169389 -403.105279 -403.096287 -403.095343 -403.139618  33.361 -1899.113318 -1911.246204 -1922.508108 -1764.412863
61016    gdb_61017               CN(C=O)C1CC2CC12       4.02316    0.996790    0.923590   4.0323   80.81 -0.2376  0.0326  0.2702  1315.7305  0.171634 -403.139223 -403.130574 -403.129630 -403.172880  32.591 -1920.413483 -1932.761605 -1944.023510 -1785.285068
61017    gdb_61018               CN(C=O)C1CC2NC12       3.12304    1.162020    1.035830   5.4144   76.89 -0.2255  0.0367  0.2622  1219.8387  0.159851 -419.175644 -419.166909 -419.165965 -419.210148  32.000 -1794.663817 -1806.068793 -1816.737701 -1666.444276
61018    gdb_61019               CN(C=O)C1CC2OC12       3.17651    1.233930    0.991600   5.0605   73.25 -0.2392  0.0324  0.2717  1197.2070  0.146874 -439.060050 -439.051428 -439.050484 -439.094085  31.278 -1734.398480 -1744.985812 -1755.061724 -1612.622201
61019    gdb_61020               CN(C=O)C1CN2CC12       4.18571    0.990580    0.918350   2.3532   77.05 -0.2432  0.0242  0.2673  1296.9936  0.160085 -419.175133 -419.166633 -419.165689 -419.208667  31.614 -1794.343160 -1805.895601 -1816.564509 -1665.514935
61020    gdb_61021               OC(C=O)C1CC2CC12       3.54096    1.054230    0.908250   2.5972   76.00 -0.2546 -0.0352  0.2194  1295.9202  0.158492 -422.999721 -422.991187 -422.990243 -423.033423  32.224 -1845.145661 -1856.677394 -1867.346302 -1716.783048
61021    gdb_61022               OC(C=O)C1CC2CN12       3.55689    1.099470    0.939190   2.3932   72.11 -0.2431 -0.0386  0.2045  1244.9094  0.146912 -439.036456 -439.028060 -439.027116 -439.070025  31.356 -1719.593033 -1730.322182 -1740.398094 -1597.524335
61022    gdb_61023               OC(C=O)C1CC2NC12       3.58545    1.074140    0.924140   3.6618   72.75 -0.2356 -0.0326  0.2030  1259.9904  0.147006 -439.039122 -439.030697 -439.029753 -439.072775  31.490 -1721.265972 -1731.976923 -1742.052835 -1599.249985
61023    gdb_61024               OC(C=O)C1CC2OC12       3.64983    1.075370    0.927170   2.5630   68.72 -0.2581 -0.0388  0.2193  1238.3653  0.134152 -458.922495 -458.914163 -458.913219 -458.956104  30.743 -1660.352418 -1670.233175 -1679.716091 -1545.046385
61024    gdb_61025               OC(C=O)C1CN2CC12       3.68762    1.038620    0.902070   1.7242   72.34 -0.2411 -0.0430  0.1981  1280.8035  0.146915 -439.035665 -439.027252 -439.026308 -439.069412  31.259 -1719.096674 -1729.815155 -1739.891067 -1597.139672
61025    gdb_61026               OC(C=O)C1OC2CC12       3.67980    1.167480    1.069710   2.9184   68.87 -0.2436 -0.0385  0.2051  1146.1679  0.134315 -458.916299 -458.908169 -458.907225 -458.949433  30.537 -1656.464373 -1666.471886 -1675.954802 -1540.860272
61026    gdb_61027                CC(C=O)C1CC=CC1       2.86637    1.112610    0.846290   2.6559   83.89 -0.2423 -0.0190  0.2233  1376.5354  0.181836 -387.116252 -387.106920 -387.105975 -387.151225  34.249 -2054.603145 -2067.411859 -2079.266132 -1913.923158
61027    gdb_61028                CC(C=O)C1CN=CO1       2.44383    1.416750    1.125700   3.2586   71.44 -0.2482 -0.0333  0.2149  1135.4128  0.146989 -439.108269 -439.099332 -439.098388 -439.143274  31.418 -1764.656337 -1775.046003 -1785.121915 -1643.488742
61028    gdb_61029                CN(C=O)C1CC=CC1       2.86095    1.164070    1.048220   4.0369   81.05 -0.2341  0.0138  0.2479  1241.4161  0.171569 -403.180948 -403.171931 -403.170987 -403.215802  32.858 -1946.596296 -1958.713495 -1969.975399 -1812.219009
61029    gdb_61030                OC(C=O)C1CC=CC1       3.74862    1.006270    0.828150   2.2441   77.14 -0.2447 -0.0378  0.2069  1357.8446  0.158741 -423.045125 -423.036406 -423.035462 -423.079192  32.371 -1873.637080 -1885.052724 -1895.721632 -1745.503507
61030    gdb_61031                OC(C=O)C1CN=CO1       3.84223    1.089450    0.899990   1.3129   65.67 -0.2585 -0.0474  0.2111  1227.8938  0.123946 -475.037791 -475.029513 -475.028568 -475.071673  29.527 -1584.097525 -1593.122987 -1602.012279 -1475.340175
61031    gdb_61032                CC(C=O)C1CCC1=O       2.73058    1.160240    0.859450   3.9854   76.57 -0.2447 -0.0313  0.2134  1334.2548  0.156549 -423.048115 -423.038599 -423.037655 -423.083266  33.912 -1875.513332 -1886.428851 -1897.097759 -1748.059979
61032    gdb_61033                CC(C=O)C1CNC1=O       2.74021    1.192320    0.868530   5.0090   72.99 -0.2450 -0.0220  0.2230  1295.1525  0.146039 -439.117966 -439.108548 -439.107604 -439.152978  33.105 -1770.741292 -1780.829126 -1790.905038 -1649.578089
61033    gdb_61034                CC(C=O)C1COC1=N       2.80423    1.170720    0.863480   3.3705   73.36 -0.2495 -0.0245  0.2250  1301.5699  0.146089 -439.093488 -439.084291 -439.083347 -439.128256  32.579 -1755.381126 -1765.607641 -1775.683553 -1634.064811
61034    gdb_61035                CC(C=O)C1COC1=O       2.81877    1.173350    0.865890   3.8331   68.42 -0.2590 -0.0335  0.2254  1281.3182  0.134067 -458.997347 -458.988301 -458.987357 -459.032065  31.542 -1707.322722 -1716.755437 -1726.238353 -1592.712596
61035    gdb_61036                CC(C=O)C1NCC1=O       2.74333    1.181560    0.865710   3.7853   73.26 -0.2473 -0.0394  0.2079  1305.3100  0.145221 -439.085634 -439.076269 -439.075325 -439.120629  33.155 -1750.452671 -1760.573763 -1770.649675 -1629.278800
61036    gdb_61037                CC(C=O)C1OCC1=O       2.40414    1.302160    0.900970   3.2016   70.23 -0.2556 -0.0453  0.2103  1258.7966  0.132458 -458.962879 -458.953562 -458.952618 -458.998192  32.315 -1685.693742 -1694.956402 -1704.439318 -1571.456984
61037    gdb_61038                CC(C=O)N1CCC1=O       2.84011    1.206010    0.994660   5.1882   74.58 -0.2494 -0.0252  0.2242  1229.9078  0.145778 -439.116451 -439.107109 -439.106165 -439.151801  32.698 -1769.790616 -1779.926141 -1790.002053 -1648.839511
61038    gdb_61039                CN(C=O)C1CCC1=O       3.21231    1.024660    0.931300   4.3376   75.43 -0.2392 -0.0371  0.2021  1301.2357  0.146292 -439.113579 -439.104417 -439.103473 -439.148284  32.597 -1767.988410 -1778.236887 -1788.312799 -1646.632562
61039    gdb_61040                CN(C=O)C1CNC1=O       2.69151    1.214000    0.976490   5.6935   71.29 -0.2491  0.0104  0.2596  1223.1209  0.135615 -455.180007 -455.170862 -455.169918 -455.214949  31.859 -1661.068406 -1670.438371 -1679.921287 -1546.238652
61040    gdb_61041                CN(C=O)C1COC1=N       2.75317    1.182670    0.980310   4.2949   71.60 -0.2514  0.0010  0.2524  1228.8067  0.135506 -455.154412 -455.145425 -455.144481 -455.189452  31.402 -1645.007313 -1654.476424 -1663.959340 -1530.239055
61041    gdb_61042                CN(C=O)C1COC1=O       2.77417    1.174350    0.987600   4.9004   66.85 -0.2618 -0.0156  0.2462  1209.7896  0.123481 -475.058180 -475.049354 -475.048409 -475.093007  30.376 -1596.891806 -1605.573393 -1614.462685 -1488.727452
61042    gdb_61043                OC(C=O)C1CCC1=O       2.87936    1.168220    0.873200   2.5056   69.80 -0.2536 -0.0415  0.2121  1278.3917  0.133457 -458.975836 -458.966912 -458.965967 -459.010332  32.058 -1693.824376 -1703.333647 -1712.815936 -1579.074943
61043    gdb_61044                OC(C=O)C1CNC1=O       2.89357    1.200180    0.886330   3.3602   66.20 -0.2597 -0.0408  0.2190  1236.5272  0.123139 -475.046308 -475.037550 -475.036606 -475.080502  31.146 -1589.442019 -1598.166277 -1607.056197 -1480.880452
61044    gdb_61045                OC(C=O)C1COC1=N       2.96840    1.178710    0.881730   1.6900   66.54 -0.2739 -0.0437  0.2302  1242.6061  0.123181 -475.021959 -475.013414 -475.012470 -475.055934  30.618 -1574.162802 -1583.020719 -1591.910639 -1465.463811
61045    gdb_61046                OC(C=O)C1COC1=O       2.98700    1.178410    0.882520   2.0033   61.69 -0.2819 -0.0527  0.2292  1224.0233  0.111095 -494.925107 -494.916699 -494.915755 -494.959054  29.620 -1525.658239 -1533.713572 -1542.010496 -1423.679242
61046    gdb_61047                OC(C=O)C1NCC1=O       3.30009    1.119160    1.000430   3.3862   67.15 -0.2502 -0.0474  0.2029  1186.2307  0.121830 -475.012319 -475.003426 -475.002481 -475.046885  31.444 -1568.113616 -1576.753159 -1585.642452 -1459.785482
61047    gdb_61048                OC(C=O)C1OCC1=O       3.41465    1.128870    1.020420   1.7855   63.52 -0.2645 -0.0544  0.2101  1155.8684  0.109468 -494.892737 -494.884168 -494.883224 -494.926755  30.218 -1505.345773 -1513.300077 -1521.597001 -1403.411328
61048    gdb_61049                 CC(C=O)C1CCC1C       2.23558    1.278890    0.918660   2.5839   86.18 -0.2450 -0.0203  0.2247  1358.2892  0.204188 -388.298129 -388.288033 -388.287089 -388.333389  37.308 -2168.389980 -2182.496382 -2195.537274 -2014.519126
61049    gdb_61050                 CC(C=O)C1CCC1O       2.72434    1.120960    0.899990   3.8245   79.26 -0.2377 -0.0117  0.2261  1347.3687  0.180485 -424.224815 -424.214874 -424.213930 -424.260093  36.105 -1986.051552 -1998.477486 -2010.332386 -1845.306931
61050    gdb_61051                 CC(C=O)C1COC1C       2.28875    1.288160    0.912190   2.4167   78.70 -0.2487 -0.0291  0.2196  1316.1600  0.180140 -424.220402 -424.210387 -424.209443 -424.256152  35.715 -1983.282355 -1995.661853 -2007.516753 -1842.833918
61051    gdb_61052                 CC(C=O)C1OCC1C       2.24424    1.344660    0.937140   1.4422   79.10 -0.2455 -0.0298  0.2157  1298.6394  0.180313 -424.221077 -424.211084 -424.210139 -424.256869  35.625 -1983.705924 -1996.099226 -2007.953499 -1843.283842
61052    gdb_61053                 CC(C=O)C1OCC1O       2.67320    1.207070    0.916110   4.2990   72.26 -0.2418 -0.0193  0.2225  1280.0003  0.156488 -460.146113 -460.136246 -460.135302 -460.181898  34.517 -1800.332106 -1811.026742 -1821.695650 -1673.020570
61053    gdb_61054                 CC1CCC1C(O)C=O       2.99168    1.062950    0.862670   2.2985   79.67 -0.2659 -0.0350  0.2308  1377.0479  0.180978 -424.226374 -424.216796 -424.215851 -424.261099  35.492 -1987.029839 -1999.683558 -2011.537830 -1845.938205
61054    gdb_61055                 CC1CCC1N(C)C=O       2.97668    0.996570    0.950280   3.8539   84.09 -0.2346  0.0307  0.2653  1375.3741  0.194124 -404.364265 -404.354491 -404.353547 -404.399355  35.903 -2061.286744 -2074.706024 -2087.153920 -1913.686587
61055    gdb_61056                 CC1COC1C(O)C=O       2.93109    1.146590    0.889130   2.3739   72.30 -0.2542 -0.0378  0.2164  1304.5357  0.157173 -460.150065 -460.140604 -460.139659 -460.185382  33.768 -1802.812022 -1813.761426 -1824.429707 -1675.206812
61056    gdb_61057                 CC1OCC1C(O)C=O       3.01512    1.106630    0.868390   0.9824   72.50 -0.2512 -0.0444  0.2068  1317.0285  0.156998 -460.148982 -460.139541 -460.138597 -460.184088  33.819 -1802.132429 -1813.094384 -1823.763292 -1674.394815
61057    gdb_61058                 CC1OCC1N(C)C=O       2.94869    1.082710    0.990570   2.5788   76.73 -0.2430  0.0244  0.2674  1280.6515  0.169962 -440.286394 -440.276748 -440.275803 -440.321578  34.342 -1876.088758 -1887.810626 -1899.071902 -1741.662525
61058    gdb_61059                 CN(C=O)C1CCC1O       3.17139    1.011350    0.953650   5.1083   77.73 -0.2320  0.0345  0.2665  1322.8718  0.170410 -440.290141 -440.280573 -440.279629 -440.324955  34.769 -1878.440034 -1890.210848 -1901.472752 -1743.781623
61059    gdb_61060                 OC(C=O)C1CCC1O       2.94774    1.179940    1.030990   1.7618   72.06 -0.2557 -0.0429  0.2128  1204.1405  0.158189 -460.158388 -460.149452 -460.148508 -460.192314  33.526 -1808.034779 -1819.313626 -1829.982534 -1679.556704
61060    gdb_61061                 OC(C=O)C1OCC1O       3.03474    1.234020    1.056380   1.5864   65.13 -0.2580 -0.0455  0.2125  1146.3464  0.134412 -496.079986 -496.071342 -496.070398 -496.113736  31.640 -1622.503586 -1632.187932 -1641.670848 -1507.030007
61061    gdb_61062                CC(C=O)C1CCC=C1       2.86506    1.107600    0.843860   2.8764   85.00 -0.2414 -0.0198  0.2217  1388.8818  0.181927 -387.116239 -387.106913 -387.105969 -387.151156  34.248 -2054.594988 -2067.407467 -2079.262367 -1913.879860
61062    gdb_61063                CC(C=O)C1COC=N1       2.47099    1.400080    1.129180   2.0118   71.67 -0.2441 -0.0291  0.2150  1136.5966  0.147232 -439.107822 -439.098936 -439.097992 -439.142423  31.373 -1764.375840 -1774.797510 -1784.873422 -1642.954731
61063    gdb_61064                CC(C=O)C1OCC=C1       2.85409    1.197850    0.903840   1.9687   78.42 -0.2363 -0.0264  0.2099  1290.0857  0.157542 -423.037619 -423.028419 -423.027475 -423.072944  32.804 -1868.926997 -1880.040809 -1890.709717 -1741.582831
61064    gdb_61065                CN(C=O)C1CCC=C1       3.24951    1.051800    0.930770   4.1562   82.72 -0.2317  0.0069  0.2386  1327.5641  0.171578 -403.183549 -403.174460 -403.173516 -403.218326  32.914 -1948.228447 -1960.300465 -1971.562369 -1813.802842
61065    gdb_61066                OC(C=O)C1CCC=C1       3.51764    1.058410    0.879060   2.4146   77.95 -0.2455 -0.0369  0.2086  1316.0365  0.158920 -423.044948 -423.036232 -423.035288 -423.079047  32.349 -1873.526011 -1884.943537 -1895.612445 -1745.412518
61066    gdb_61067                OC(C=O)C1COC=N1       3.90929    1.060610    0.879150   1.7044   65.78 -0.2574 -0.0401  0.2173  1246.8675  0.124151 -475.038189 -475.029872 -475.028928 -475.072254  29.460 -1584.347273 -1593.348262 -1602.238182 -1475.704758
61067    gdb_61068                OC(C=O)C1OCC=C1       2.98727    1.190630    1.123970   2.2559   69.74 -0.2413 -0.0367  0.2046  1146.3605  0.134670 -458.966591 -458.958109 -458.957165 -459.000448  30.756 -1688.023055 -1697.809686 -1707.292602 -1572.872644
61068    gdb_61069                 CC(C=O)C1CCCC1       2.79907    1.035290    0.807650   2.8078   86.02 -0.2430 -0.0166  0.2264  1473.5788  0.205703 -388.323430 -388.313563 -388.312619 -388.359388  35.874 -2184.266585 -2198.516687 -2211.557579 -2030.833732
61069    gdb_61070                 CC(C=O)C1CCCO1       2.42810    1.266870    1.075610   2.1065   78.34 -0.2403 -0.0209  0.2194  1246.2927  0.181717 -424.247824 -424.238204 -424.237260 -424.283678  34.285 -2000.489907 -2013.117270 -2024.972171 -1860.106731
61070    gdb_61071                 CC(C=O)C1CCOC1       2.84806    1.055650    0.819540   3.1478   78.81 -0.2493 -0.0243  0.2250  1413.2809  0.181843 -424.241522 -424.231833 -424.230889 -424.277810  34.186 -1996.535345 -2009.119411 -2020.974311 -1856.424508
61071    gdb_61072                 CC(C=O)C1COCO1       2.35987    1.436380    1.111840   2.8316   71.29 -0.2439 -0.0225  0.2214  1156.1489  0.158192 -460.168975 -460.159781 -460.158836 -460.204095  32.340 -1814.678217 -1825.795166 -1836.463447 -1686.949387
61072    gdb_61073                 CC(C=O)C1OCCO1       3.10128    1.106980    0.864720   3.6894   72.74 -0.2459 -0.0194  0.2265  1335.4854  0.157626 -460.172241 -460.162770 -460.161826 -460.208219  32.685 -1816.727661 -1827.670791 -1838.339699 -1689.537235
61073    gdb_61074                 CN(C=O)C1CCCC1       3.12115    0.971980    0.912390   4.0556   83.14 -0.2330  0.0293  0.2623  1407.7588  0.195625 -404.387748 -404.378238 -404.377294 -404.423544  34.472 -2076.022538 -2089.607480 -2102.055376 -1928.865402
61074    gdb_61075                 CN(C=O)C1CCOC1       2.87182    1.140200    1.008510   4.6020   75.88 -0.2351  0.0267  0.2618  1264.2102  0.171866 -440.306738 -440.297569 -440.296625 -440.342000  32.647 -1888.854801 -1900.875991 -1912.137895 -1754.477513
61075    gdb_61076                 OC(C=O)C1CCCC1       3.24428    1.053080    0.966710   2.1159   78.69 -0.2701 -0.0362  0.2340  1306.3618  0.182975 -424.253567 -424.244542 -424.243597 -424.288224  33.673 -2004.093691 -2017.094423 -2028.948695 -1862.959387
61076    gdb_61077                 OC(C=O)C1CCCO1       3.44917    1.064550    0.880530   2.8099   72.22 -0.2530 -0.0337  0.2193  1315.7952  0.158853 -460.177239 -460.168373 -460.167429 -460.211743  32.288 -1819.863951 -1831.186724 -1841.855632 -1691.748576
61077    gdb_61078                 OC(C=O)C1CCOC1       3.47951    1.035130    0.885540   1.6924   71.90 -0.2556 -0.0407  0.2150  1313.0910  0.159037 -460.170022 -460.161104 -460.160160 -460.205005  32.127 -1815.335219 -1826.625361 -1837.294269 -1687.520421
61078    gdb_61079                 OC(C=O)C1COCO1       3.60529    1.076150    0.897040   1.7665   65.16 -0.2643 -0.0397  0.2246  1257.4929  0.135139 -496.099257 -496.090708 -496.089763 -496.133341  30.492 -1634.596312 -1644.340271 -1653.822560 -1519.332321
61079    gdb_61080                 OC(C=O)C1OCCO1       3.38332    1.175750    1.098310   1.6734   65.29 -0.2505 -0.0383  0.2123  1141.3851  0.134982 -496.099656 -496.091097 -496.090153 -496.133672  30.520 -1634.846688 -1644.584372 -1654.067288 -1519.540026
61080    gdb_61081               CC(C=O)N=C(N)C#N       2.80336    1.063570    0.843650   3.4323   75.79 -0.2541 -0.0608  0.1933  1339.2214  0.122323 -434.088914 -434.079400 -434.078456 -434.123328  33.848 -1591.978410 -1600.228271 -1609.118191 -1483.450729
61081    gdb_61082               CC(C=O)N=C(N)C=O       3.81388    0.763880    0.717220   2.2133   75.78 -0.2455 -0.0716  0.1739  1563.1091  0.132535 -455.168244 -455.158115 -455.157171 -455.204517  35.032 -1653.687018 -1662.439513 -1671.922429 -1539.692478
61082    gdb_61083                CC(C=O)N=C1CCO1       4.57817    0.800080    0.756480   5.0226   76.43 -0.2416 -0.0155  0.2261  1522.2590  0.145402 -439.089419 -439.079968 -439.079024 -439.125610  32.636 -1752.827792 -1762.894919 -1772.970831 -1632.404423
61083    gdb_61084                CN(C=NC1CC1)C=O       5.85691    0.656330    0.621550   2.7072   88.04 -0.2331 -0.0125  0.2206  1790.7437  0.158388 -419.223899 -419.214422 -419.213478 -419.258897  33.808 -1824.944264 -1835.883629 -1846.552537 -1697.034712
61084    gdb_61085                 CN(C=NCC#C)C=O       3.58040    0.801500    0.660220   2.4581   81.53 -0.2501 -0.0146  0.2355  1620.8491  0.133616 -417.998572 -417.988717 -417.987773 -418.034062  34.262 -1683.892164 -1692.817224 -1702.300140 -1569.662308
61085    gdb_61086                 CN(C=NCC#N)C=O       3.63535    0.805530    0.664840   2.9612   76.78 -0.2658 -0.0294  0.2364  1583.3899  0.123307 -434.105324 -434.095825 -434.094881 -434.140635  32.224 -1602.275833 -1610.535106 -1619.425026 -1494.311027
61086    gdb_61087                 CC(C=O)N=CNC=O       4.58187    0.655070    0.606470   2.9568   77.35 -0.2478 -0.0353  0.2125  1766.2390  0.133468 -455.181141 -455.171408 -455.170464 -455.217034  33.491 -1661.780001 -1670.780991 -1680.263907 -1547.547008
61087    gdb_61088                 CC(C=O)N=COC=O       4.38173    0.674510    0.607390   2.8341   70.64 -0.2626 -0.0433  0.2193  1731.7438  0.120213 -475.047170 -475.037383 -475.036438 -475.083360  32.766 -1589.982932 -1598.061483 -1606.950775 -1482.673873
61088    gdb_61089                 CN(C=NCC=O)C=O       5.58224    0.586090    0.558850   1.3255   78.52 -0.2485 -0.0330  0.2155  1895.6513  0.133186 -455.177129 -455.167215 -455.166271 -455.213527  33.218 -1659.262435 -1668.149845 -1677.632761 -1545.346334
61089    gdb_61090                CC(N=C1CCO1)C#C       2.81396    1.165820    1.020070   2.5193   80.10 -0.2450  0.0197  0.2648  1254.3312  0.145791 -401.904912 -401.895606 -401.894662 -401.939516  33.728 -1773.723842 -1783.882585 -1793.958497 -1652.560639
61090    gdb_61091                CC(N=C1CCO1)C#N       2.84057    1.187920    1.033710   4.6507   75.14 -0.2694  0.0031  0.2725  1218.9171  0.135588 -418.014106 -418.005181 -418.004237 -418.048460  31.602 -1693.639888 -1703.148532 -1712.631448 -1578.697182
61091    gdb_61092                 CC(N=CNC=O)C#C       2.93490    0.861570    0.695750   2.0861   81.78 -0.2550 -0.0223  0.2328  1584.1270  0.133631 -418.003246 -417.993446 -417.992502 -418.038676  34.609 -1686.825141 -1695.784714 -1705.267630 -1572.557634
61092    gdb_61093                 CC(N=CNC=O)C#N       3.00255    0.861140    0.700050   5.2978   76.92 -0.2715 -0.0364  0.2352  1555.8745  0.123258 -434.109927 -434.100450 -434.099506 -434.145257  32.615 -1605.164257 -1613.437336 -1622.327256 -1497.211374
61093    gdb_61094                 CC(N=COC=O)C#C       3.77205    0.771730    0.661510   3.8136   75.59 -0.2737 -0.0301  0.2436  1619.0965  0.120421 -437.870033 -437.860196 -437.859252 -437.905804  33.839 -1615.503723 -1623.551526 -1632.441446 -1508.187761
61094    gdb_61095                 CC(N=COC=O)C#N       3.84504    0.766520    0.662810   3.2262   70.72 -0.2896 -0.0448  0.2448  1596.1719  0.110047 -453.975911 -453.966404 -453.965459 -454.011489  31.859 -1533.338949 -1540.704650 -1549.000946 -1432.279252
61095    gdb_61096               CC(CC#C)(C#C)C#C       2.36192    1.233690    1.020170   0.3484   85.65 -0.2587  0.0244  0.2831  1235.2676  0.130536 -347.447670 -347.437427 -347.436482 -347.482349  38.061 -1772.423016 -1781.106485 -1790.588774 -1658.556488
61096    gdb_61097               CC(CC#C)(C#C)C#N       2.41961    1.232950    1.031040   3.7753   80.62 -0.2775  0.0048  0.2823  1208.1935  0.120282 -363.554175 -363.544286 -363.543342 -363.588718  35.913 -1690.651691 -1698.668118 -1707.558038 -1583.077195
61097    gdb_61098               CC(CC#C)(C#N)C#N       2.41690    1.243220    1.036830   4.3136   75.27 -0.2939 -0.0171  0.2768  1181.2298  0.109840 -379.657196 -379.647622 -379.646678 -379.691603  33.946 -1606.694124 -1614.019036 -1622.315960 -1505.411661
61098    gdb_61099               CC(CC#N)(C#C)C#C       2.36372    1.243140    1.027300   3.4935   80.47 -0.2774  0.0083  0.2858  1206.3855  0.120298 -363.554936 -363.545066 -363.544122 -363.589477  35.909 -1691.129225 -1699.157575 -1708.047495 -1583.553474
61099    gdb_61100               CC(CC#N)(C#C)C#N       2.40111    1.241150    1.032540   5.5734   75.44 -0.3036 -0.0118  0.2918  1184.0090  0.109910 -379.658823 -379.649276 -379.648331 -379.693242  33.885 -1607.715081 -1615.056936 -1623.353233 -1506.440149
61100    gdb_61101               CC(CC#N)(C#N)C#N       2.39837    1.251670    1.038390   3.1603   70.20 -0.3495 -0.0343  0.3151  1157.3369  0.099416 -395.759801 -395.750565 -395.749620 -395.794074  31.971 -1522.475513 -1529.123344 -1536.826644 -1427.486339
61101    gdb_61102               NC(CC#C)(C#C)C#N       2.46364    1.239150    1.031640   4.2998   77.50 -0.2676 -0.0021  0.2656  1189.3594  0.109060 -379.593345 -379.583479 -379.582535 -379.627967  35.593 -1566.627047 -1573.768727 -1582.065651 -1465.479499
61102    gdb_61103               C#CCC(C#N)(C#N)N       2.46178    1.248650    1.036150   3.7568   72.22 -0.2854 -0.0235  0.2619  1163.2566  0.098551 -395.695993 -395.686457 -395.685513 -395.730443  33.674 -1482.435419 -1488.894997 -1496.598925 -1387.557313
61103    gdb_61104               C#CC(CC#N)(C#C)N       2.38991    1.266920    1.037370   3.1408   77.03 -0.2676  0.0016  0.2693  1177.9242  0.109155 -379.595367 -379.585634 -379.584689 -379.629770  35.466 -1567.895870 -1575.121009 -1583.417305 -1466.610897
61104    gdb_61105               NC(CC#N)(C#C)C#N       2.45141    1.246490    1.032510   6.6505   72.40 -0.2862 -0.0180  0.2682  1165.2566  0.098750 -395.698317 -395.688818 -395.687874 -395.732738  33.542 -1483.893750 -1490.376546 -1498.080474 -1388.997447
61105    gdb_61106             C(C#N)C(C#N)(C#N)N       2.45005    1.255640    1.036980   3.7198   67.24 -0.3138 -0.0402  0.2736  1139.5871  0.088189 -411.798864 -411.789692 -411.788747 -411.833100  31.675 -1398.383726 -1404.182537 -1411.292841 -1309.748707
61106    gdb_61107               C#CCC(C#C)(C#C)O       2.42666    1.255020    1.024510   1.6415   78.81 -0.2618  0.0037  0.2655  1195.7356  0.106450 -383.366440 -383.356342 -383.355398 -383.401139  36.924 -1585.117227 -1592.113952 -1600.410876 -1484.378187
61107    gdb_61108               OC(CC#C)(C#C)C#N       2.48892    1.254920    1.035650   4.7462   73.92 -0.2766 -0.0179  0.2587  1168.6290  0.095910 -399.470832 -399.460953 -399.460009 -399.505627  34.963 -1502.019975 -1508.264945 -1515.968873 -1407.718550
61108    gdb_61109               C#CCC(C#N)(C#N)O       2.49292    1.288550    1.049160   4.7755   68.63 -0.3080 -0.0373  0.2707  1130.1137  0.085934 -415.575089 -415.565879 -415.564935 -415.609183  32.548 -1418.838010 -1424.613602 -1431.724534 -1330.474075
61109    gdb_61110               C#CC(CC#N)(C#C)O       2.43221    1.263600    1.029880   4.8326   73.76 -0.2856 -0.0115  0.2741  1167.9309  0.096215 -399.473470 -399.463751 -399.462807 -399.508008  34.773 -1503.675344 -1510.020715 -1517.724643 -1409.212649
61110    gdb_61111               OC(CC#N)(C#C)C#N       2.50672    1.258470    1.033200   6.0749   68.83 -0.3144 -0.0319  0.2825  1145.3022  0.085971 -415.577899 -415.568582 -415.567638 -415.612201  32.683 -1420.601310 -1426.309759 -1433.420691 -1332.367897
61111    gdb_61112             C(C#N)C(C#N)(C#N)O       2.46571    1.271280    1.040490   3.9516   63.72 -0.3486 -0.0576  0.2910  1120.4922  0.075049 -431.673117 -431.664012 -431.663067 -431.707386  30.991 -1331.747290 -1336.699592 -1343.216900 -1249.870544
61112    gdb_61113               CC(CC#C)(C=O)C#C       2.49463    1.167220    1.001380   2.5179   80.68 -0.2494 -0.0280  0.2214  1244.7738  0.130485 -384.627975 -384.617711 -384.616767 -384.663273  36.889 -1748.890173 -1757.559838 -1767.042754 -1635.156050
61113    gdb_61114               CC(CC#C)(C=O)C#N       2.11722    1.315140    1.042950   2.8684   74.96 -0.2753 -0.0567  0.2186  1195.4319  0.120235 -400.736273 -400.726366 -400.725422 -400.771437  34.785 -1668.243972 -1676.248476 -1685.138396 -1560.803136
61114    gdb_61115               CC(CC#N)(C=O)C#C       2.55067    1.212250    1.058060   5.0449   75.74 -0.2690 -0.0484  0.2206  1180.9301  0.120342 -400.737593 -400.727756 -400.726811 -400.772459  34.745 -1669.072284 -1677.120714 -1686.010006 -1561.444450
61115    gdb_61116               CC(CC#N)(C=O)C#N       2.08769    1.331640    1.045020   3.9437   70.10 -0.2977 -0.0714  0.2263  1170.8573  0.109896 -416.841349 -416.831798 -416.830853 -416.876367  32.757 -1585.575936 -1592.914654 -1601.210950 -1484.420858
61116    gdb_61117               OC(CC#C)(C=O)C#C       2.54504    1.225980    1.056110   2.9096   73.86 -0.2570 -0.0430  0.2140  1172.8716  0.106382 -420.551690 -420.541535 -420.540590 -420.586945  35.890 -1564.687416 -1571.647746 -1579.944043 -1464.041248
61117    gdb_61118               OC(CC#C)(C=O)C#N       2.50783    1.248580    1.006420   3.1955   68.51 -0.2803 -0.0770  0.2034  1170.8356  0.096650 -436.657647 -436.648223 -436.647279 -436.692243  33.177 -1482.572216 -1489.102075 -1496.806003 -1387.889893
61118    gdb_61119               OC(CC#N)(C=O)C#C       2.55268    1.234680    1.060560   5.7917   68.86 -0.2746 -0.0583  0.2163  1145.6833  0.096166 -436.658574 -436.648831 -436.647887 -436.693591  33.758 -1483.153917 -1489.483600 -1497.187528 -1388.735775
61119    gdb_61120               OC(CC#N)(C=O)C#N       2.48605    1.256140    1.005690   5.2764   63.58 -0.3196 -0.0925  0.2272  1148.0355  0.086265 -452.761177 -452.752102 -452.751158 -452.795630  31.173 -1398.934052 -1404.793731 -1411.904663 -1310.539369
61120    gdb_61121               CC(CC#C)(C=O)C=O       2.07258    1.323660    1.019500   1.4111   75.11 -0.2611 -0.0658  0.1953  1215.3565  0.130513 -421.810481 -421.800214 -421.799270 -421.846563  35.653 -1726.738478 -1735.405632 -1744.888548 -1613.240298
61121    gdb_61122               CC(CC#N)(C=O)C=O       2.07686    1.322750    1.014160   2.3088   70.12 -0.2753 -0.0784  0.1970  1194.6301  0.120108 -437.916812 -437.906877 -437.905933 -437.952718  33.657 -1644.857966 -1652.844273 -1661.734193 -1537.626718
61122    gdb_61123               C#CCC(C=O)(C=O)O       2.46683    1.250540    1.019370   0.7690   68.52 -0.2636 -0.0734  0.1903  1174.7764  0.107208 -457.737267 -457.727607 -457.726662 -457.772228  33.961 -1544.462801 -1551.733121 -1560.029417 -1443.376122
61123    gdb_61124             C(C#N)C(C=O)(C=O)O       2.45903    1.259890    1.021860   3.7616   63.53 -0.2814 -0.0907  0.1907  1149.0623  0.096900 -473.842915 -473.833634 -473.832689 -473.877706  31.886 -1462.153701 -1468.772666 -1476.475966 -1367.337718
61124    gdb_61125                 C#CCN=C(CC#N)N       3.45102    0.887470    0.776530   2.5477   76.92 -0.2543  0.0042  0.2585  1436.9965  0.122656 -396.911384 -396.901770 -396.900826 -396.946723  34.344 -1617.252590 -1625.440328 -1634.330248 -1509.561378
61125    gdb_61126               C(C#N)C(=NCC#N)N       3.66789    0.878060    0.766720   3.9110   72.17 -0.2701 -0.0101  0.2600  1418.0630  0.112163 -413.018234 -413.008892 -413.007948 -413.053661  32.437 -1535.697756 -1543.166995 -1551.463919 -1434.439138
61126    gdb_61127                 CC(CC#C)C#CC#C       5.70484    0.598750    0.554310   0.5649   98.61 -0.2444 -0.0149  0.2295  1914.7689  0.132048 -347.472758 -347.462595 -347.461650 -347.508213  36.777 -1788.165962 -1796.899632 -1806.381920 -1674.786380
61127    gdb_61128                 CC(CC#C)C#CC#N       5.71607    0.596690    0.552650   4.8437   90.89 -0.2782 -0.0419  0.2362  1881.5861  0.121970 -363.573084 -363.563325 -363.562380 -363.608406  34.406 -1702.517258 -1710.615262 -1719.504554 -1595.431592
61128    gdb_61129                 CC(CC#N)C#CC#C       5.72476    0.598600    0.554210   3.1539   92.68 -0.2566 -0.0272  0.2294  1881.0709  0.121827 -363.580055 -363.570272 -363.569328 -363.615338  34.639 -1706.891623 -1714.974567 -1723.864487 -1599.781485
61129    gdb_61130                 CC(CC#N)C#CC#N       5.74647    0.596140    0.552290   1.3913   84.97 -0.3001 -0.0549  0.2452  1848.8718  0.111661 -379.678901 -379.669499 -379.668555 -379.714057  32.363 -1620.314207 -1627.747051 -1636.043975 -1519.501748
61130    gdb_61131                 NC(CC#N)C#CC#C       6.01661    0.603320    0.559820   3.0109   88.96 -0.2574 -0.0315  0.2259  1845.6971  0.110891 -379.621093 -379.611467 -379.610522 -379.656205  34.160 -1584.039166 -1591.331449 -1599.627745 -1483.199098
61131    gdb_61132                 NC(CC#N)C#CC#N       6.04608    0.600320    0.557400   1.6592   81.18 -0.2818 -0.0589  0.2229  1815.1394  0.100666 -395.719340 -395.710078 -395.709134 -395.754332  31.941 -1497.085872 -1503.717387 -1511.421315 -1402.547876
61132    gdb_61133                 OC(CC#C)C#CC#C       6.20143    0.598620    0.557410   1.4561   91.17 -0.2523 -0.0294  0.2229  1871.7051  0.108196 -383.392296 -383.382313 -383.381369 -383.427698  35.637 -1601.342100 -1608.410989 -1616.707913 -1501.044199
61133    gdb_61134                 OC(CC#C)C#CC#N       6.22536    0.595650    0.554970   3.7349   83.52 -0.2789 -0.0561  0.2228  1841.1173  0.098096 -399.490963 -399.481396 -399.480452 -399.526211  33.262 -1514.652359 -1521.093111 -1528.797039 -1420.635195
61134    gdb_61135                 OC(CC#N)C#CC#C       6.25137    0.597890    0.557080   4.8302   85.40 -0.2669 -0.0425  0.2244  1839.0939  0.097972 -399.499227 -399.489635 -399.488690 -399.534438  33.498 -1519.838093 -1526.263158 -1533.966458 -1425.797712
61135    gdb_61136                 OC(CC#N)C#CC#N       6.26777    0.594660    0.554330   0.9287   77.76 -0.3088 -0.0699  0.2389  1809.6536  0.087826 -415.596187 -415.587009 -415.586065 -415.631218  31.186 -1432.077194 -1437.872868 -1444.983800 -1344.301236
61136    gdb_61137                 CC(CC#C)C#CC=O       4.70357    0.598780    0.549000   3.3768   87.63 -0.2666 -0.0624  0.2042  1926.9294  0.131963 -384.638605 -384.628194 -384.627250 -384.675883  35.495 -1755.560594 -1764.138015 -1773.620931 -1643.068938
61137    gdb_61138                 CC(CC#N)C#CC=O       4.68169    0.600080    0.549000   2.3470   81.84 -0.2771 -0.0734  0.2038  1891.8002  0.121696 -400.745348 -400.735310 -400.734366 -400.782325  33.430 -1673.938616 -1681.860917 -1690.750837 -1567.635454
61138    gdb_61139                 OC(CC#C)C#CC=O       5.08333    0.594800    0.543820   2.3748   80.54 -0.2719 -0.0714  0.2005  1899.1287  0.108161 -420.557501 -420.547314 -420.546370 -420.594295  34.337 -1568.333871 -1575.274121 -1583.571045 -1468.653439
61139    gdb_61140                 OC(CC#N)C#CC=O       5.08688    0.595520    0.543790   2.9147   74.76 -0.2863 -0.0837  0.2026  1864.5442  0.097905 -436.663623 -436.653823 -436.652879 -436.700238  32.254 -1486.322210 -1492.616125 -1500.320053 -1392.906828
61140    gdb_61141               CC(CC#C)C(=O)C#C       3.67061    0.867850    0.765810   2.6621   81.62 -0.2612 -0.0626  0.1986  1466.8616  0.131408 -384.638874 -384.628722 -384.627777 -384.674567  36.183 -1755.729394 -1764.469339 -1773.951628 -1642.243136
61141    gdb_61142               CC(CC#C)C(=O)C#N       3.69443    0.868610    0.763590   3.0879   76.13 -0.2778 -0.0909  0.1869  1442.1343  0.120812 -400.738782 -400.728927 -400.727983 -400.774306  34.359 -1669.818392 -1677.855527 -1686.745447 -1562.603459
61142    gdb_61143               CC(CC#N)C(=O)C#C       3.72208    0.869970    0.764940   3.9712   76.44 -0.2817 -0.0754  0.2063  1435.4721  0.121175 -400.747072 -400.737294 -400.736349 -400.782609  34.049 -1675.020441 -1683.105895 -1691.995187 -1567.813666
61143    gdb_61144               CC(CC#N)C(=O)C#N       3.75101    0.870240    0.762070   0.9312   70.97 -0.3132 -0.1047  0.2085  1411.6113  0.110515 -416.845190 -416.835695 -416.834751 -416.880568  32.292 -1587.986198 -1595.360056 -1603.656980 -1487.057023
61144    gdb_61145               CN(CC#C)C(=N)C#N       3.20713    1.013950    0.890670   2.8846   79.05 -0.2466 -0.0452  0.2014  1307.5668  0.122409 -396.897834 -396.887989 -396.887044 -396.933802  34.082 -1608.749843 -1616.792626 -1625.681919 -1501.453334
61145    gdb_61146               CN(CC#C)C(=O)C#C       3.40182    0.978640    0.851520   3.4859   80.19 -0.2537 -0.0304  0.2233  1349.1426  0.120703 -400.696613 -400.686656 -400.685712 -400.732155  34.976 -1643.356965 -1651.330094 -1660.220014 -1536.153327
61146    gdb_61147               CN(CC#C)C(=O)C#N       3.38422    0.985110    0.856260   4.8340   74.54 -0.2777 -0.0549  0.2228  1319.5473  0.110275 -416.798443 -416.788812 -416.787868 -416.833816  33.077 -1558.652035 -1565.940552 -1574.237476 -1457.719722
61147    gdb_61148               CN(CC#N)C(=N)C#N       3.20949    1.030200    0.901730   3.3429   73.79 -0.2658 -0.0604  0.2054  1269.6141  0.112100 -413.003185 -412.993731 -412.992787 -413.038775  32.019 -1526.254373 -1533.653331 -1541.950255 -1425.098039
61148    gdb_61149               CN(CC#N)C(=O)C#C       3.41538    0.984630    0.854770   4.4788   75.06 -0.2723 -0.0455  0.2268  1317.9116  0.110365 -416.802501 -416.792925 -416.791980 -416.837803  32.901 -1561.198466 -1568.521496 -1576.817793 -1460.221601
61149    gdb_61150               CN(CC#N)C(=O)C#N       3.41407    0.989270    0.856910   3.8287   69.50 -0.2973 -0.0711  0.2263  1290.5502  0.099877 -432.902238 -432.892973 -432.892029 -432.937373  31.070 -1475.180160 -1481.809165 -1489.513093 -1380.475874
61150    gdb_61151               OC(CC#C)C(=O)C#C       2.75368    1.040470    0.791060   3.1490   75.55 -0.2606 -0.0805  0.1801  1370.7460  0.107973 -420.563804 -420.554122 -420.553177 -420.599004  34.512 -1572.289060 -1579.546202 -1587.842499 -1471.608379
61151    gdb_61152               OC(CC#C)C(=O)C#N       2.77906    1.041670    0.792970   1.2686   70.49 -0.2751 -0.1095  0.1656  1345.2752  0.097123 -436.660646 -436.651148 -436.650204 -436.695863  32.919 -1484.454116 -1490.937539 -1498.641467 -1390.161476
61152    gdb_61153               OC(CC#N)C(=O)C#C       2.75704    1.043770    0.791870   5.2405   70.26 -0.2941 -0.0943  0.1998  1341.3058  0.097741 -436.670932 -436.661637 -436.660693 -436.705959  32.361 -1490.908673 -1497.519481 -1505.223409 -1396.496807
61153    gdb_61154               OC(CC#N)C(=O)C#N       2.79003    1.044250    0.793070   2.5043   65.10 -0.3154 -0.1242  0.1911  1316.5726  0.086829 -452.765906 -452.756779 -452.755835 -452.800944  30.838 -1401.901542 -1407.728590 -1414.839522 -1313.873952
61154    gdb_61155               CC(CC#C)C(=O)C=O       3.12683    0.910760    0.797760   0.6038   75.35 -0.2530 -0.1002  0.1528  1429.9962  0.131516 -421.814034 -421.803948 -421.803004 -421.849856  35.130 -1728.968018 -1737.748751 -1747.231667 -1615.306685
61155    gdb_61156               CC(CC#N)C(=O)C=O       3.17578    0.912050    0.796370   3.0268   70.16 -0.2685 -0.1128  0.1557  1399.4014  0.121239 -437.921616 -437.911888 -437.910943 -437.957306  33.051 -1647.872519 -1655.988721 -1664.878013 -1540.505730
61156    gdb_61157               CN(CC#C)C(=N)C=O       3.21764    0.985660    0.865130   3.3459   77.59 -0.2395 -0.0719  0.1677  1347.8046  0.133291 -417.966665 -417.956772 -417.955828 -418.002215  34.605 -1663.870234 -1672.771449 -1682.254365 -1549.678029
61157    gdb_61158               CN(CC#C)C(=O)C=O       3.07004    1.014720    0.855200   2.3080   73.81 -0.2549 -0.0788  0.1762  1334.2133  0.120940 -437.871165 -437.861213 -437.860269 -437.907568  33.852 -1616.214063 -1624.189702 -1633.079622 -1509.294687
61158    gdb_61159               CN(CC#N)C(=N)C=O       3.21337    1.001390    0.873030   4.8299   72.43 -0.2588 -0.0850  0.1738  1311.6187  0.122960 -434.073312 -434.063785 -434.062841 -434.108649  32.566 -1582.188015 -1590.429718 -1599.319638 -1474.239524
61159    gdb_61160               CN(CC#N)C(=O)C=O       3.10137    1.019490    0.856490   3.0366   68.74 -0.2708 -0.0926  0.1782  1304.1774  0.110596 -453.976444 -453.966884 -453.965940 -454.012490  31.814 -1533.673412 -1541.005854 -1549.302778 -1432.907389
61160    gdb_61161               OC(CC#C)C(=O)C=O       1.91630    1.520520    1.032880   1.3352   67.46 -0.2623 -0.1055  0.1569  1160.0015  0.108051 -457.736740 -457.727030 -457.726086 -457.772262  33.614 -1544.132104 -1551.371048 -1559.667972 -1443.397457
61161    gdb_61162               OC(CC#N)C(=O)C=O       2.66473    1.087760    0.818530   4.8085   64.17 -0.2890 -0.1313  0.1578  1303.8413  0.097697 -473.843357 -473.834040 -473.833096 -473.878582  31.563 -1462.431060 -1469.027434 -1476.731362 -1367.887416
61162    gdb_61163               CC(C)(C)C(O)CC#C       2.89478    0.941240    0.864250   1.6415   87.85 -0.2555  0.0492  0.3047  1479.6769  0.201108 -388.263742 -388.252267 -388.251323 -388.299984  42.720 -2146.811828 -2160.052895 -2173.093787 -1993.557187
61163    gdb_61164               CC(C)(C)C(O)CC#N       2.89692    0.942880    0.865590   5.0198   82.71 -0.2822  0.0313  0.3134  1449.5462  0.191118 -404.372266 -404.361326 -404.360381 -404.408021  40.434 -2066.307443 -2078.995048 -2091.442316 -1919.124580
61164    gdb_61165               CC(C)(O)C(O)CC#C       3.11854    0.980470    0.886990   1.6910   81.05 -0.2579  0.0404  0.2983  1399.6830  0.178555 -424.201646 -424.190999 -424.190054 -424.236595  40.538 -1971.512796 -1983.495708 -1995.349981 -1830.561725
61165    gdb_61166               CC(C)(O)C(O)CC#N       2.95418    0.955400    0.879140   5.9062   75.79 -0.2841  0.0326  0.3167  1397.8230  0.167131 -440.303478 -440.292612 -440.291668 -440.339215  39.531 -1886.809121 -1897.765429 -1909.027333 -1752.729901
61166    gdb_61167               CC(CC#C)C(C)(C)C       2.73137    0.935260    0.854550   0.7977   94.81 -0.2569  0.0555  0.3124  1526.9809  0.225106 -352.335723 -352.324239 -352.323294 -352.371752  43.665 -2328.313786 -2343.326939 -2357.553196 -2161.810548
61167    gdb_61168               CC(CC#C)C(C)(C)O       2.84337    0.938060    0.856700   1.8503   87.69 -0.2583  0.0500  0.3083  1478.6211  0.201080 -388.266764 -388.255351 -388.254407 -388.303025  42.747 -2148.708160 -2161.988133 -2175.029025 -1995.465442
61168    gdb_61169               CC(CC#N)C(C)(C)C       2.74688    0.936880    0.854930   4.2271   89.53 -0.3085  0.0370  0.3455  1496.2690  0.214831 -368.445236 -368.434077 -368.433133 -368.481370  41.564 -2248.430008 -2262.757921 -2276.391809 -2088.370032
61169    gdb_61170               CC(CC#N)C(C)(C)O       2.78614    0.951920    0.868500   4.1042   82.54 -0.2789  0.0389  0.3178  1442.6755  0.191179 -404.378230 -404.367336 -404.366392 -404.413813  40.425 -2070.049907 -2082.766377 -2095.214273 -1922.759112
61170    gdb_61171               CC(C)(C)N(C)CC#N       2.79380    0.988930    0.907860   4.4655   86.61 -0.2276  0.0289  0.2564  1424.2383  0.203103 -384.472393 -384.461436 -384.460492 -384.508137  40.649 -2116.867099 -2130.432588 -2143.473480 -1962.939768
61171    gdb_61172                CC(C#C)C(O)CC#C       3.43276    0.842560    0.776270   1.8748   83.84 -0.2531  0.0359  0.2890  1514.4664  0.154517 -385.818391 -385.807571 -385.806627 -385.854532  39.117 -1868.035307 -1878.133182 -1888.802090 -1741.459212
61172    gdb_61173                CC(C#C)C(O)CC#N       3.45663    0.842690    0.775900   4.7952   78.70 -0.2702  0.0185  0.2887  1484.5125  0.144491 -401.926006 -401.915678 -401.914734 -401.961805  36.833 -1786.960517 -1796.477946 -1806.553858 -1666.547187
61173    gdb_61174                CC(C#C)N(C)CC#N       3.25808    0.885530    0.805900   4.2414   82.50 -0.2362  0.0111  0.2473  1460.1504  0.156345 -382.028330 -382.018000 -382.017056 -382.063747  37.119 -1838.898809 -1849.303536 -1859.972444 -1711.508207
61174    gdb_61175                CC(C#N)C(N)CC#N       3.41032    0.840860    0.781530   4.3823   76.77 -0.2705  0.0064  0.2768  1468.6467  0.147186 -398.154776 -398.144738 -398.143794 -398.190146  35.532 -1769.640641 -1779.339420 -1789.415332 -1648.597920
61175    gdb_61176                CC(C#N)C(O)CC#C       3.49009    0.843190    0.778060   4.9496   78.50 -0.2740  0.0198  0.2938  1484.6481  0.144347 -401.926471 -401.916027 -401.915083 -401.962407  36.969 -1787.252309 -1796.696946 -1806.772859 -1666.924948
61176    gdb_61177                CC(C#N)C(O)CC#N       3.50517    0.842150    0.776820   5.4802   73.40 -0.3060  0.0024  0.3084  1456.8177  0.134173 -418.032542 -418.022547 -418.021603 -418.068190  34.806 -1705.208644 -1714.045854 -1723.528770 -1591.077935
61177    gdb_61178                CC(C#N)N(C)CC#C       3.27126    0.884770    0.807130   4.0013   82.40 -0.2356  0.0124  0.2481  1463.1358  0.156308 -382.028568 -382.018185 -382.017241 -382.064071  37.181 -1839.048156 -1849.419625 -1860.088533 -1711.711520
61178    gdb_61179                CC(C#N)N(C)CC#N       3.26359    0.887980    0.809840   4.7818   77.14 -0.2550 -0.0054  0.2496  1431.4956  0.146010 -398.134472 -398.124446 -398.123502 -398.169830  35.132 -1756.899698 -1766.606007 -1776.681919 -1635.849447
61179    gdb_61180                CC(CC#C)C(C)C#C       2.45519    1.016370    0.761230   0.8262   90.81 -0.2550  0.0471  0.3021  1520.9312  0.178384 -349.896702 -349.885856 -349.884911 -349.932531  40.153 -2053.509397 -2065.368690 -2077.222962 -1913.622581
61180    gdb_61181                CC(CC#C)C(C)C#N       2.49682    1.015850    0.764150   3.8182   85.42 -0.2680  0.0300  0.2980  1493.2114  0.168165 -366.005196 -365.994687 -365.993743 -366.040912  38.057 -1972.986187 -1984.167770 -1995.429674 -1839.405837
61181    gdb_61182                CC(CC#C)C(N)C#N       3.46092    0.835200    0.772150   2.5008   82.03 -0.2640  0.0219  0.2859  1501.1285  0.157611 -382.048420 -382.038073 -382.037128 -382.083856  37.482 -1851.505465 -1861.899524 -1872.567805 -1724.126786
61182    gdb_61183                CC(CC#C)C(O)C#C       3.55201    0.836540    0.771170   1.3621   83.49 -0.2585  0.0260  0.2845  1506.4382  0.154870 -385.820299 -385.809665 -385.808721 -385.855896  38.880 -1869.232594 -1879.447186 -1890.116094 -1742.315134
61183    gdb_61184                CC(CC#C)C(O)C#N       3.54778    0.838900    0.773390   2.7359   78.18 -0.2720  0.0056  0.2776  1477.6048  0.144613 -401.926107 -401.915865 -401.914921 -401.961520  36.752 -1787.023895 -1796.595290 -1806.671202 -1666.368347
61184    gdb_61185                CC(CC#N)C(C)C#C       2.45940    1.022540    0.763550   4.0566   85.57 -0.2758  0.0309  0.3068  1488.1278  0.168221 -366.005795 -365.995329 -365.994385 -366.041476  37.980 -1973.362065 -1984.570631 -1995.832535 -1839.759752
61185    gdb_61186                CC(CC#N)C(C)C#N       2.50916    1.020660    0.766110   4.7940   80.19 -0.3237  0.0150  0.3387  1460.9287  0.157913 -382.112889 -382.102734 -382.101790 -382.148485  35.965 -1891.960343 -1902.474884 -1913.143792 -1764.682065
61186    gdb_61187                CC(CC#N)C(N)C#N       3.39734    0.842250    0.771570   3.5426   76.59 -0.2781  0.0020  0.2800  1468.4258  0.146862 -398.151592 -398.141523 -398.140579 -398.187004  35.644 -1767.642652 -1777.321979 -1787.397891 -1646.626287
61187    gdb_61188                CC(CC#N)C(O)C#C       3.60410    0.838580    0.771930   4.0314   78.29 -0.2811  0.0143  0.2954  1472.9326  0.144669 -401.929125 -401.918868 -401.917924 -401.964557  36.720 -1788.917717 -1798.479700 -1808.555612 -1668.274092
61188    gdb_61189                CC(CC#N)C(O)C#N       3.60233    0.840420    0.773830   2.2463   73.02 -0.3167 -0.0069  0.3098  1444.8283  0.134355 -418.033336 -418.023462 -418.022518 -418.068585  34.655 -1705.706886 -1714.620024 -1724.102940 -1591.325801
61189    gdb_61190                NC(C#N)C(O)CC#C       3.61877    0.866940    0.797950   5.5770   75.12 -0.2644  0.0150  0.2794  1429.0959  0.133884 -417.972226 -417.962200 -417.961256 -418.007389  36.085 -1667.359811 -1676.177568 -1685.660484 -1552.924760
61190    gdb_61191                NC(C#N)C(O)CC#N       3.72266    0.831900    0.786560   5.1434   70.26 -0.2927  0.0008  0.2935  1429.4760  0.123838 -434.078832 -434.069110 -434.068165 -434.114135  33.918 -1585.651865 -1593.771204 -1602.660496 -1477.682039
61191    gdb_61192                NC(CC#C)C(N)C#N       3.41592    0.853260    0.776050   3.6081   78.65 -0.2479  0.0115  0.2595  1473.3801  0.146305 -398.088085 -398.077820 -398.076876 -398.123464  37.226 -1727.791438 -1737.347773 -1747.423685 -1606.754365
61192    gdb_61193                NC(CC#C)C(O)C#N       3.74094    0.856520    0.796980   3.9910   74.83 -0.2743  0.0159  0.2901  1426.9528  0.134569 -417.976586 -417.966867 -417.965923 -418.011431  35.318 -1670.095751 -1679.106152 -1688.589068 -1555.461152
61193    gdb_61194                NC(CC#N)C(N)C#N       3.56188    0.844030    0.777140   4.8245   73.71 -0.2662  0.0035  0.2697  1445.1397  0.136267 -414.199874 -414.189942 -414.188998 -414.235269  35.066 -1649.335870 -1658.211985 -1667.694901 -1534.686211
61194    gdb_61195                NC(CC#N)C(O)C#C       3.70302    0.846210    0.778320   6.2868   75.18 -0.2530  0.0107  0.2637  1447.8170  0.133912 -417.973753 -417.963631 -417.962687 -418.009058  36.181 -1668.318018 -1677.075533 -1686.558449 -1553.972073
61195    gdb_61196                NC(CC#N)C(O)C#N       3.65949    0.848500    0.778910   3.2526   70.03 -0.2729 -0.0122  0.2607  1420.8810  0.123219 -434.076559 -434.066722 -434.065777 -434.111871  34.389 -1584.225537 -1592.272712 -1601.162005 -1476.261358
61196    gdb_61197                OC(CC#C)C(O)C#C       3.84020    0.864770    0.803740   1.9863   76.65 -0.2653  0.0282  0.2935  1429.0075  0.131865 -421.748496 -421.738458 -421.737514 -421.783489  36.918 -1687.842333 -1696.653187 -1706.136103 -1573.660795
61197    gdb_61198                OC(CC#C)C(O)C#N       3.86605    0.865170    0.806550   4.7663   71.43 -0.2854  0.0131  0.2985  1400.5082  0.121569 -437.854937 -437.845274 -437.844330 -437.889763  34.790 -1606.030847 -1614.187836 -1623.077756 -1498.121889
61198    gdb_61199                OC(CC#N)C(O)C#C       3.89614    0.841210    0.785830   6.1613   71.79 -0.2798  0.0077  0.2876  1428.8518  0.121282 -437.853598 -437.843733 -437.842789 -437.888730  35.138 -1605.190612 -1613.220845 -1622.110765 -1497.473672
61199    gdb_61200                OC(CC#N)C(O)C#N       3.87335    0.866730    0.805090   2.5714   66.30 -0.3164 -0.0037  0.3127  1372.8721  0.110959 -453.960205 -453.950755 -453.949811 -453.995046  33.041 -1523.483293 -1530.884762 -1539.181686 -1421.961122
61200    gdb_61201                CC(C=O)C(O)CC#C       3.39973    0.786650    0.753690   3.1423   78.44 -0.2443 -0.0238  0.2205  1557.1684  0.154439 -422.996873 -422.985991 -422.985047 -423.033931  37.987 -1843.358516 -1853.416857 -1864.085766 -1717.101822
61201    gdb_61202                CC(C=O)C(O)CC#N       3.48683    0.779330    0.750600   4.0371   73.33 -0.2578 -0.0364  0.2214  1531.4611  0.144232 -439.103983 -439.093517 -439.092573 -439.140885  35.827 -1761.966833 -1771.397039 -1781.472951 -1641.989623
61202    gdb_61203                CC(C=O)N(C)CC#C       3.75788    0.807300    0.767060   2.2389   82.17 -0.2271 -0.0281  0.1990  1533.9237  0.166520 -403.102450 -403.091763 -403.090818 -403.138515  38.013 -1897.338095 -1908.407354 -1919.668630 -1763.720721
61203    gdb_61204                CC(C=O)N(C)CC#N       3.73469    0.809980    0.769770   2.6944   76.91 -0.2457 -0.0402  0.2055  1501.1469  0.156294 -419.209239 -419.198924 -419.197980 -419.245133  35.935 -1815.744982 -1826.158494 -1836.827402 -1688.397678
61204    gdb_61205                CC(CC#C)C(C)C=O       2.42127    0.983450    0.745440   2.5584   85.53 -0.2503 -0.0249  0.2254  1539.8002  0.178184 -387.073720 -387.062761 -387.061817 -387.110639  39.054 -2027.913933 -2039.701689 -2051.556589 -1888.455078
61205    gdb_61206                CC(CC#C)C(O)C=O       4.17666    0.793020    0.747580   1.7707   78.57 -0.2634 -0.0426  0.2208  1524.1808  0.155218 -423.004920 -422.994643 -422.993699 -423.040443  37.055 -1848.408081 -1858.846065 -1869.514973 -1721.188161
61206    gdb_61207                CC(CC#C)N(C)C=O       1.77542    1.400050    0.951060   3.9313   81.68 -0.2406  0.0322  0.2728  1319.7279  0.168006 -403.142766 -403.132148 -403.131203 -403.179255  37.625 -1922.636748 -1933.749305 -1945.010581 -1789.285438
61207    gdb_61208                CC(CC#N)C(C)C=O       2.34307    1.032550    0.763180   4.4174   80.16 -0.2634 -0.0389  0.2245  1483.2999  0.168046 -403.181981 -403.171422 -403.170478 -403.218854  36.911 -1947.244513 -1958.394093 -1969.655997 -1814.134167
61208    gdb_61209                CC(CC#N)C(O)C=O       4.20937    0.795550    0.748700   3.0542   73.20 -0.2888 -0.0541  0.2347  1489.8217  0.144997 -439.113230 -439.103329 -439.102385 -439.148586  34.928 -1767.769409 -1777.554157 -1787.630069 -1646.822069
61209    gdb_61210                CC(CC#N)N(C)C=O       1.82650    1.349840    0.940420   6.2233   77.09 -0.2545  0.0173  0.2717  1308.7946  0.157652 -419.249403 -419.239132 -419.238188 -419.285737  35.608 -1840.948254 -1851.389376 -1862.058284 -1713.877054
61210    gdb_61211                OC(CC#C)C(O)C=O       4.47949    0.803050    0.763530   1.8658   71.59 -0.2591 -0.0465  0.2126  1472.7429  0.132029 -458.931376 -458.921554 -458.920610 -458.966571  35.306 -1665.925326 -1674.871094 -1684.354010 -1551.614521
61211    gdb_61212                OC(CC#N)C(O)C=O       4.53029    0.803510    0.764350   4.3510   66.38 -0.2909 -0.0585  0.2324  1440.3678  0.121870 -475.039132 -475.029727 -475.028783 -475.074084  33.114 -1584.939014 -1593.257274 -1602.147194 -1476.853099
61212    gdb_61213               CC(CC#C)C1(C)CC1       3.14536    0.944950    0.839070   0.7042   91.67 -0.2538  0.0565  0.3103  1479.9928  0.203318 -351.116031 -351.105666 -351.104722 -351.151085  39.720 -2190.797699 -2204.735929 -2217.776821 -2037.053601
61213    gdb_61214               CC(CC#C)C1(C)CO1       3.05919    0.934530    0.882490   1.8826   84.30 -0.2587  0.0531  0.3118  1429.7375  0.178873 -387.045524 -387.035149 -387.034205 -387.081010  38.325 -2010.220689 -2022.374911 -2034.229811 -1869.862613
61214    gdb_61215               CC(CC#C)C1(O)CC1       3.28679    0.955590    0.836770   1.4061   84.63 -0.2488  0.0580  0.3069  1433.9302  0.179314 -387.043836 -387.033671 -387.032727 -387.078818  38.690 -2009.161454 -2021.447452 -2033.302352 -1868.487114
61215    gdb_61216               CC(CC#N)C1(C)CC1       3.14980    0.948110    0.840950   4.1272   86.40 -0.2808  0.0371  0.3178  1448.0994  0.193101 -367.225396 -367.215386 -367.214442 -367.260357  37.599 -2110.821049 -2124.092865 -2136.540761 -1963.395967
61216    gdb_61217               CC(CC#N)C1(C)CN1       3.04735    0.924490    0.882670   3.1500   82.74 -0.2547  0.0322  0.2869  1420.3398  0.181615 -383.269662 -383.259647 -383.258703 -383.304747  36.836 -1989.994191 -2002.373689 -2014.228589 -1849.024294
61217    gdb_61218               CC(CC#N)C1(C)CO1       3.06256    0.941840    0.882970   4.4194   79.12 -0.2773  0.0333  0.3106  1397.2523  0.168633 -403.154421 -403.144406 -403.143462 -403.189789  36.211 -1929.950365 -1941.441310 -1952.703214 -1795.895617
61218    gdb_61219               CC(CC#N)C1(O)CC1       3.29682    0.962070    0.842540   5.2614   79.37 -0.2558  0.0397  0.2955  1398.9744  0.168588 -403.150665 -403.140561 -403.139617 -403.186033  36.932 -1927.593441 -1939.028538 -1950.290442 -1793.538694
61219    gdb_61220               CC1(CC1)C(O)CC#C       3.18239    0.913130    0.884870   1.7871   84.67 -0.2531  0.0503  0.3034  1438.4342  0.179216 -387.043151 -387.032719 -387.031774 -387.078575  38.836 -2008.731610 -2020.850064 -2032.704336 -1868.334629
61220    gdb_61221               CC1(CC1)C(O)CC#N       3.19448    0.912900    0.886690   5.1876   79.61 -0.2807  0.0320  0.3127  1408.6333  0.169159 -403.151708 -403.141737 -403.140793 -403.186806  36.611 -1928.247933 -1939.766488 -1951.028392 -1794.023758
61221    gdb_61222               CC1(CN1)C(N)CC#N       3.33047    0.967920    0.842680   6.2832   79.77 -0.2473  0.0423  0.2896  1397.4425  0.171094 -399.314445 -399.304687 -399.303742 -399.349437  36.169 -1869.491756 -1881.143343 -1892.404619 -1734.840874
61222    gdb_61223               CC1(CN1)C(O)CC#C       3.17825    0.981520    0.854540   2.5012   81.24 -0.2448  0.0544  0.2992  1407.0022  0.168164 -403.085770 -403.075594 -403.074649 -403.121071  37.788 -1886.871245 -1898.261161 -1909.522437 -1752.774454
61223    gdb_61224               CC1(CN1)C(O)CC#N       3.19234    0.982930    0.858480   6.0517   76.14 -0.2643  0.0359  0.3002  1374.9084  0.158040 -419.194883 -419.185139 -419.184195 -419.229899  35.580 -1806.736463 -1817.508282 -1828.177190 -1678.838206
61224    gdb_61225               CC1(CO1)C(O)CC#C       3.49920    0.983650    0.845890   2.1116   77.44 -0.2534  0.0536  0.3070  1381.1078  0.156029 -422.971744 -422.961987 -422.961043 -423.006416  36.470 -1827.589842 -1838.354131 -1849.023039 -1699.835912
61225    gdb_61226               CC1(CO1)C(O)CC#N       3.50826    0.987280    0.848680   5.2535   72.36 -0.2829  0.0331  0.3161  1348.9300  0.145864 -439.080152 -439.070803 -439.069859 -439.114603  34.277 -1747.012666 -1757.143799 -1767.219711 -1625.497431
61226    gdb_61227               CC1(CC1)N(C)CC#N       3.04776    0.979040    0.935850   4.3122   83.41 -0.2321  0.0277  0.2598  1371.3858  0.180893 -383.257457 -383.247478 -383.246533 -383.292262  36.931 -1982.335444 -1994.737532 -2006.591804 -1841.189845
61227    gdb_61228               OC(CC#C)C1(O)CC1       3.51883    0.983380    0.862110   1.3270   78.06 -0.2530  0.0447  0.2977  1364.9431  0.155996 -422.973329 -422.963526 -422.962582 -423.007864  37.161 -1828.584444 -1839.319868 -1849.988776 -1700.744545
61228    gdb_61229               OC(CC#N)C1(O)CC1       3.45286    0.967130    0.845540   4.3369   72.66 -0.2705  0.0308  0.3013  1358.7602  0.145369 -439.078025 -439.068396 -439.067451 -439.112758  35.440 -1745.677955 -1755.633385 -1765.708670 -1624.339677
61229    gdb_61230                 CC(CC#C)C1CC1C       2.74886    0.935210    0.771690   0.8193   92.05 -0.2545  0.0562  0.3108  1561.7942  0.203280 -351.118413 -351.107817 -351.106873 -351.154147  39.582 -2192.292425 -2206.085701 -2219.126593 -2038.975034
61230    gdb_61231                 CC(CC#C)C1CC1O       2.86919    0.960650    0.791610   2.1759   84.99 -0.2498  0.0587  0.3085  1486.4692  0.179704 -387.041897 -387.031608 -387.030664 -387.077274  38.319 -2007.944714 -2020.152901 -2032.007801 -1867.518240
61231    gdb_61232                 CC(CC#C)C1CN1C       2.89700    0.944350    0.784940   0.8880   88.78 -0.2254  0.0526  0.2780  1516.8556  0.191469 -367.149381 -367.138930 -367.137986 -367.184957  38.597 -2063.120953 -2076.116037 -2088.563933 -1916.081789
61232    gdb_61233                 CC(CC#C)C1OC1C       2.96180    0.897770    0.767370   1.4827   84.80 -0.2570  0.0520  0.3091  1539.0748  0.179037 -387.045736 -387.035280 -387.034335 -387.081701  38.039 -2010.353721 -2022.457114 -2034.311387 -1870.296222
61233    gdb_61234                 CC(CC#C)N1CC1C       1.91114    1.473380    0.937040   1.1415   88.22 -0.2230  0.0532  0.2762  1330.9600  0.191240 -367.153498 -367.143137 -367.142193 -367.188692  38.773 -2065.704407 -2078.755967 -2091.203863 -1918.425535
61234    gdb_61235                 CC(CC#N)C1CC1C       2.76937    0.935470    0.771830   4.2187   86.88 -0.2810  0.0368  0.3178  1531.8944  0.193108 -367.227726 -367.217511 -367.216567 -367.263309  37.438 -2112.283145 -2125.426321 -2137.874217 -1965.248374
61235    gdb_61236                 CC(CC#N)C1CC1O       2.87567    0.971870    0.795980   5.4810   79.79 -0.2702  0.0407  0.3109  1449.1528  0.169584 -403.151775 -403.141886 -403.140942 -403.186937  36.136 -1928.289976 -1939.859987 -1951.121891 -1794.105962
61236    gdb_61237                 CC(CC#N)C1CN1C       2.92277    0.944210    0.784670   3.2182   83.65 -0.2368  0.0326  0.2694  1487.4611  0.181239 -383.258146 -383.248059 -383.247114 -383.293618  36.485 -1982.767798 -1995.102115 -2006.956387 -1842.040747
61237    gdb_61238                 CC(CC#N)C1NC1C       2.87528    0.915510    0.767530   4.8354   83.51 -0.2578  0.0361  0.2939  1522.0629  0.181684 -383.271347 -383.261198 -383.260254 -383.307117  36.631 -1991.051544 -2003.346955 -2015.201855 -1850.511491
61238    gdb_61239                 CC(CC#N)C1OC1C       2.98715    0.897010    0.767130   3.5778   79.76 -0.2742  0.0317  0.3059  1509.5421  0.168793 -403.154136 -403.144035 -403.143091 -403.189995  35.933 -1929.771525 -1941.208504 -1952.470408 -1796.024884
61239    gdb_61240                 CC(CC#N)N1CC1C       1.90948    1.518290    0.952430   3.6898   83.24 -0.2353  0.0345  0.2697  1291.8871  0.181173 -383.263672 -383.253725 -383.252780 -383.298593  36.577 -1986.235412 -1998.657581 -2010.511853 -1845.162604
61240    gdb_61241                 CC1CC1C(O)CC#C       3.43876    0.840890    0.765030   1.8837   85.18 -0.2505  0.0513  0.3018  1562.2425  0.179400 -387.042313 -387.031789 -387.030845 -387.078203  38.538 -2008.205758 -2020.266481 -2032.121381 -1868.101196
61241    gdb_61242                 CC1CC1C(O)CC#N       3.47186    0.840240    0.764190   5.3151   80.14 -0.2776  0.0326  0.3102  1532.4121  0.169290 -403.151138 -403.141039 -403.140095 -403.186774  36.356 -1927.890253 -1939.328487 -1950.590391 -1794.003678
61242    gdb_61243                 CC1CC1N(C)CC#N       3.09619    0.909680    0.858750   4.1404   84.28 -0.2364  0.0257  0.2621  1454.2609  0.181366 -383.257190 -383.247244 -383.246300 -383.292256  36.354 -1982.167899 -1994.590695 -2006.445595 -1841.186080
61243    gdb_61244                 CC1NC1C(N)CC#N       3.24686    0.832330    0.784210   6.4250   80.41 -0.2504  0.0408  0.2912  1528.6912  0.170872 -399.314102 -399.304049 -399.303105 -399.349710  36.221 -1869.276520 -1880.742992 -1892.004896 -1735.012184
61244    gdb_61245                 CC1NC1C(O)CC#C       3.39045    0.833500    0.779800   2.6146   81.95 -0.2450  0.0506  0.2957  1541.6575  0.168003 -403.085260 -403.074803 -403.073859 -403.121443  37.737 -1886.551215 -1897.764801 -1909.026705 -1753.007887
61245    gdb_61246                 CC1NC1C(O)CC#N       3.37930    0.834420    0.783890   5.9838   76.96 -0.2635  0.0325  0.2959  1508.8894  0.157942 -419.193896 -419.183906 -419.182962 -419.229728  35.511 -1806.117112 -1816.734564 -1827.403472 -1678.730902
61246    gdb_61247                 CC1OC1C(N)CC#N       3.30249    0.843760    0.804530   3.3643   76.57 -0.2582  0.0283  0.2864  1488.0697  0.158034 -419.198791 -419.188849 -419.187905 -419.234487  35.440 -1809.188768 -1819.836341 -1830.505249 -1681.717217
61247    gdb_61248                 CC1OC1C(O)CC#C       3.35855    0.834970    0.795900   1.2903   78.11 -0.2576  0.0461  0.3037  1513.8866  0.155308 -422.968171 -422.957862 -422.956918 -423.004106  36.940 -1825.347752 -1835.765657 -1846.434565 -1698.386366
61248    gdb_61249                 CC1OC1C(O)CC#N       3.34449    0.837600    0.799680   4.6594   73.15 -0.2784  0.0272  0.3056  1480.8530  0.145123 -439.076239 -439.066360 -439.065416 -439.111976  34.758 -1744.557224 -1754.355777 -1764.431689 -1623.848965
61249    gdb_61250                 CN(CC#N)C1CC1O       3.22703    0.959540    0.924110   5.4969   76.56 -0.2166  0.0321  0.2487  1339.0208  0.157842 -419.171300 -419.161588 -419.160643 -419.206255  35.214 -1791.937918 -1802.729818 -1813.398099 -1664.001383
61250    gdb_61251                 CN1CC1C(N)CC#N       3.45574    0.846280    0.777960   4.2814   80.43 -0.2413  0.0357  0.2770  1508.6197  0.170300 -399.300464 -399.290452 -399.289508 -399.335906  36.097 -1860.718552 -1872.210752 -1883.472656 -1726.350050
61251    gdb_61252                 CN1CC1C(O)CC#C       3.64030    0.853520    0.775430   1.1783   82.02 -0.2298  0.0474  0.2771  1516.2218  0.167711 -403.073083 -403.062783 -403.061839 -403.108684  37.458 -1878.910038 -1890.222143 -1901.484047 -1745.001500
61252    gdb_61253                 CN1CC1C(O)CC#N       3.67276    0.852760    0.774600   4.1161   77.09 -0.2426  0.0280  0.2705  1486.7750  0.157530 -419.181291 -419.171397 -419.170452 -419.216664  35.314 -1798.207361 -1808.885054 -1819.553334 -1670.533124
61253    gdb_61254                 OC(CC#C)C1CC1O       4.13220    0.854940    0.771920   2.6536   77.72 -0.2318  0.0380  0.2698  1476.0314  0.156711 -422.966669 -422.956979 -422.956035 -423.001507  36.378 -1824.405234 -1835.211566 -1845.880474 -1696.755471
61254    gdb_61255                 OC(CC#N)C1CC1O       4.15457    0.851430    0.771600   4.1752   72.75 -0.2450  0.0188  0.2638  1448.1701  0.146539 -439.073889 -439.064629 -439.063685 -439.108464  34.225 -1743.082578 -1753.269559 -1763.345471 -1621.645153
61255    gdb_61256                 CC(CC#C)C1CCC1       3.73504    0.820140    0.716660   0.7963   92.15 -0.2565  0.0570  0.3135  1634.8197  0.204316 -351.119750 -351.109670 -351.108726 -351.154967  37.916 -2193.131405 -2207.248475 -2220.289367 -2039.489591
61256    gdb_61257                 CC(CC#C)C1CCO1       3.58812    0.876640    0.760880   2.0043   84.82 -0.2467  0.0573  0.3041  1532.4720  0.180474 -387.044054 -387.034101 -387.033157 -387.079574  36.235 -2009.298251 -2021.717281 -2033.572181 -1868.961510
61257    gdb_61258                 CC(CC#C)C1COC1       3.72610    0.827550    0.728290   1.4756   84.20 -0.2465  0.0481  0.2946  1569.3613  0.180529 -387.037217 -387.027282 -387.026338 -387.072772  36.077 -2005.007972 -2017.438297 -2029.293197 -1864.693194
61258    gdb_61259                 CC(CC#N)C1CCC1       3.75406    0.821010    0.716640   4.2141   86.93 -0.3005  0.0374  0.3379  1602.9398  0.194172 -367.229041 -367.219339 -367.218395 -367.264105  35.767 -2113.108320 -2126.573408 -2139.021304 -1965.747871
61259    gdb_61260                 CC(CC#N)C1CCO1       3.57749    0.882270    0.764010   4.8409   79.63 -0.2597  0.0379  0.2975  1497.2807  0.170340 -403.153356 -403.143789 -403.142845 -403.188715  34.071 -1929.282068 -1941.054137 -1952.316041 -1795.221673
61260    gdb_61261                 CC(CC#N)C1COC1       3.75955    0.827660    0.727780   3.0337   79.09 -0.2568  0.0283  0.2852  1538.3733  0.170356 -403.145553 -403.135990 -403.135046 -403.180966  33.948 -1924.385615 -1936.160194 -1947.422098 -1790.359106
61261    gdb_61262                 CC(CC#N)N1CCC1       2.23411    1.304790    0.869080   3.7610   83.61 -0.2244  0.0338  0.2583  1352.6431  0.182452 -383.265562 -383.256060 -383.255116 -383.300330  34.806 -1987.421404 -2000.122814 -2011.977714 -1846.252587
61262    gdb_61263                 CN(CC#C)C1COC1       4.87517    0.790390    0.768230   1.4908   81.41 -0.2198  0.0360  0.2558  1519.2793  0.168944 -403.062798 -403.053025 -403.052081 -403.098478  35.119 -1872.456108 -1884.098910 -1895.360814 -1738.597143
61263    gdb_61264                 CN(CC#N)C1CCC1       4.59661    0.794460    0.766530   4.2243   84.04 -0.2276  0.0242  0.2518  1542.7808  0.182595 -383.254409 -383.244877 -383.243933 -383.289489  34.822 -1980.422797 -1993.105381 -2004.960281 -1839.449762
61264    gdb_61265                 CN(CC#N)C1COC1       4.85065    0.791600    0.770900   2.5291   76.25 -0.2383  0.0155  0.2538  1486.3664  0.158683 -419.169876 -419.160455 -419.159510 -419.205476  33.050 -1791.044345 -1802.018850 -1812.687131 -1663.512554
61265    gdb_61266                 OC(CC#C)C1CCC1       4.64942    0.790880    0.753920   1.6352   85.08 -0.2550  0.0495  0.3045  1568.3115  0.180782 -387.043538 -387.033656 -387.032711 -387.078699  36.694 -2008.974456 -2021.438040 -2033.292312 -1868.412440
61266    gdb_61267                 OC(CC#C)C1CCO1       3.76592    0.877950    0.769680   1.6685   77.68 -0.2451  0.0482  0.2933  1487.3548  0.156741 -422.966760 -422.956937 -422.955993 -423.002394  35.122 -1824.462337 -1835.185211 -1845.854119 -1697.312071
61267    gdb_61268                 OC(CC#C)C1COC1       4.75273    0.805780    0.771260   1.9617   77.22 -0.2491  0.0417  0.2908  1492.6990  0.156952 -422.960436 -422.950693 -422.949749 -422.995938  34.854 -1820.493970 -1831.267045 -1841.935953 -1693.260873
61268    gdb_61269                 OC(CC#N)C1CCC1       4.65265    0.790970    0.753490   5.0109   80.00 -0.2835  0.0311  0.3146  1537.6421  0.170636 -403.152037 -403.142584 -403.141640 -403.186947  34.513 -1928.454384 -1940.297989 -1951.559893 -1794.112237
61269    gdb_61270                 OC(CC#N)C1CCO1       3.75091    0.882840    0.771910   5.1996   72.69 -0.2616  0.0295  0.2911  1453.6880  0.146676 -439.075161 -439.065804 -439.064860 -439.110467  32.890 -1743.880769 -1754.006882 -1764.082794 -1622.902054
61270    gdb_61271                 OC(CC#N)C1COC1       4.72836    0.812210    0.777570   4.0243   72.20 -0.2620  0.0236  0.2856  1453.5745  0.146861 -439.068029 -439.058756 -439.057812 -439.103263  32.629 -1739.405375 -1749.584198 -1759.660110 -1618.381479
61271    gdb_61272                CC(=O)CC(O)CC#C       3.36483    0.822340    0.698790   3.3399   78.40 -0.2495 -0.0206  0.2289  1611.7717  0.154169 -423.012098 -423.001188 -423.000244 -423.049334  38.170 -1852.912340 -1862.953112 -1873.622020 -1726.767344
61272    gdb_61273                CC(=O)CC(O)CC#N       3.38971    0.826670    0.698790   6.6520   73.45 -0.2651 -0.0333  0.2317  1578.6456  0.144158 -439.120666 -439.110271 -439.109326 -439.157335  35.895 -1772.435566 -1781.910324 -1791.985609 -1652.312146
61273    gdb_61274                CC(CC#C)CC(C)=O       4.26340    0.698530    0.664430   2.7305   85.35 -0.2469 -0.0133  0.2336  1744.9962  0.177976 -387.088318 -387.077296 -387.076352 -387.125380  39.183 -2037.074309 -2048.822533 -2060.677433 -1897.705188
61274    gdb_61275                CC(CC#C)CC(N)=O       4.33783    0.703780    0.679270   3.7575   81.69 -0.2485  0.0282  0.2767  1685.7034  0.167714 -403.159824 -403.148837 -403.147893 -403.197109  38.885 -1933.340796 -1944.221802 -1955.483706 -1800.488983
61275    gdb_61276                CC(CC#C)NC(C)=O       2.18409    1.098150    0.795730   3.0845   82.00 -0.2411  0.0308  0.2719  1474.5202  0.167524 -403.159159 -403.148238 -403.147294 -403.196283  38.542 -1932.923503 -1943.845924 -1955.107828 -1799.970661
61276    gdb_61277                CC(CC#C)NC(N)=O       2.19253    1.065990    0.819930   3.1549   78.05 -0.2442  0.0476  0.2918  1444.9588  0.157125 -419.220376 -419.209833 -419.208889 -419.256898  38.097 -1822.733550 -1833.003990 -1843.672898 -1695.780322
61277    gdb_61278                CC(CC#C)OC(C)=N       2.10623    1.144690    0.857930   1.1744   82.06 -0.2562  0.0325  0.2887  1430.5770  0.167346 -403.135399 -403.124714 -403.123769 -403.171836  38.136 -1918.013889 -1929.084403 -1940.345679 -1784.629948
61278    gdb_61279                CC(CC#C)OC(C)=O       2.10648    1.156370    0.863590   1.7374   77.64 -0.2650  0.0169  0.2819  1405.6156  0.154870 -423.040582 -423.029864 -423.028920 -423.077844  37.251 -1870.786307 -1880.947560 -1891.616468 -1744.657625
61279    gdb_61280                CC(CC#C)OC(N)=O       2.18401    1.149290    0.865920   2.0104   73.97 -0.2642  0.0502  0.3144  1372.6976  0.144831 -439.104987 -439.094769 -439.093825 -439.140929  36.723 -1762.596852 -1772.182680 -1782.258592 -1642.017233
61280    gdb_61281                CC(CC#N)CC(C)=O       4.30305    0.698660    0.664190   5.6088   80.19 -0.2579 -0.0236  0.2343  1711.7797  0.167803 -403.196935 -403.186291 -403.185347 -403.233811  37.050 -1956.628283 -1967.724524 -1978.986428 -1823.519819
61281    gdb_61282                CC(CC#N)CC(N)=O       4.38153    0.704190    0.678090   6.7695   76.53 -0.2591  0.0168  0.2759  1653.3799  0.157598 -419.268540 -419.257978 -419.257034 -419.305439  36.726 -1852.956893 -1863.215411 -1873.884319 -1726.240236
61282    gdb_61283                CC(CC#N)NC(C)=O       1.88835    1.219930    0.873950   5.2631   76.95 -0.2522  0.0238  0.2760  1395.9545  0.157035 -419.266532 -419.255872 -419.254928 -419.304149  36.595 -1851.696855 -1861.893877 -1872.562785 -1725.430749
61283    gdb_61284                CC(CC#N)NC(N)=O       2.16816    1.088590    0.832570   4.1807   73.26 -0.2561  0.0291  0.2853  1405.7456  0.147101 -435.328701 -435.318633 -435.317688 -435.364866  35.820 -1742.104291 -1751.783617 -1761.858902 -1621.304416
61284    gdb_61285                CC(CC#N)OC(C)=N       2.11474    1.163190    0.863550   3.6291   77.28 -0.2710  0.0219  0.2929  1395.6012  0.157251 -419.244183 -419.233943 -419.232999 -419.280254  35.949 -1837.672657 -1848.133232 -1858.802140 -1710.436422
61285    gdb_61286                CC(CC#N)OC(C)=O       2.13375    1.164530    0.865290   3.8603   72.92 -0.2795  0.0056  0.2851  1374.9488  0.144760 -439.148497 -439.138257 -439.137313 -439.184988  35.100 -1789.899769 -1799.471791 -1809.547703 -1669.664652
61286    gdb_61287                CC(CC#N)OC(N)=O       2.20643    1.164060    0.868850   3.1704   69.24 -0.2778  0.0304  0.3082  1339.6056  0.134639 -455.213348 -455.203535 -455.202591 -455.248975  34.593 -1681.990184 -1690.940972 -1700.423888 -1567.590273
61287    gdb_61288                CC(=O)CN(C)CC#C       3.89553    0.759450    0.737270   2.3746   82.43 -0.2289 -0.0173  0.2116  1595.2152  0.166364 -403.113131 -403.102258 -403.101314 -403.150301  38.072 -1904.040519 -1914.993061 -1926.254965 -1771.116542
61288    gdb_61289                CN(CC#C)CC(=O)N       4.11979    0.761810    0.742970   3.3275   78.80 -0.2305  0.0223  0.2528  1560.0040  0.156851 -419.189000 -419.178662 -419.177717 -419.224815  37.302 -1803.044828 -1813.443907 -1824.112187 -1675.647950
61289    gdb_61290         C[NH+](CC#C)CC([O-])=O       4.05868    0.778910    0.761670   4.7996   74.91 -0.2498  0.0085  0.2583  1514.8841  0.145269 -439.068628 -439.058883 -439.057939 -439.103942  34.943 -1739.781253 -1749.663892 -1759.739804 -1618.807558
61290    gdb_61291                CC(=O)CN(C)CC#N       3.86709    0.763800    0.739940   1.8257   77.26 -0.2457 -0.0294  0.2163  1560.4897  0.156069 -419.219810 -419.209270 -419.208326 -419.257011  36.029 -1822.378380 -1832.650702 -1843.319610 -1695.851230
61291    gdb_61292                CN(CC#N)CC(=O)N       4.09739    0.764880    0.745470   0.4194   73.71 -0.2457  0.0040  0.2496  1526.4740  0.146559 -435.295491 -435.285502 -435.284558 -435.331171  35.280 -1721.264717 -1730.993617 -1741.069529 -1600.160500
61292    gdb_61293                NC(=O)CC(O)CC#C       4.49862    0.752870    0.678430   3.9721   75.09 -0.2369  0.0273  0.2642  1602.5185  0.145374 -439.089989 -439.079917 -439.078973 -439.125831  36.641 -1753.185472 -1762.862916 -1772.938828 -1632.543102
61293    gdb_61294                NC(=O)CC(O)CC#N       4.48756    0.735800    0.665900   2.5604   69.92 -0.2515  0.0094  0.2609  1599.3099  0.134919 -455.192923 -455.183162 -455.182218 -455.228582  34.707 -1669.173312 -1678.156731 -1687.639647 -1554.793482
61294    gdb_61295        [NH3+]C(CC#C)CC([O-])=O       4.48461    0.747260    0.674660   5.9592   74.71 -0.2504  0.0193  0.2697  1602.8255  0.146558 -439.091247 -439.081732 -439.080788 -439.126131  34.837 -1753.974879 -1764.001845 -1774.077757 -1632.731355
61295    gdb_61296                NC(CC#N)CC(N)=O       4.32912    0.739500    0.667010   2.1949   73.76 -0.2435  0.0132  0.2567  1609.8869  0.147884 -435.316493 -435.306693 -435.305749 -435.352166  35.217 -1734.443661 -1744.291160 -1754.367072 -1613.335052
61296    gdb_61297        [NH3+]C(CC#N)CC([O-])=O       4.52365    0.746510    0.672850   3.6479   69.76 -0.2621  0.0015  0.2636  1573.2277  0.136214 -455.197428 -455.188245 -455.187301 -455.232206  32.866 -1672.000241 -1681.346360 -1690.829276 -1557.067575
61297    gdb_61298                 CC(CC#C)CC1CC1       4.23336    0.670090    0.652540   0.7332   92.31 -0.2569  0.0551  0.3120  1816.3725  0.203645 -351.116087 -351.105632 -351.104688 -351.152142  38.888 -2190.832839 -2204.714593 -2217.755485 -2037.716878
61298    gdb_61299                 CC(CC#C)CC1CO1       5.30407    0.679790    0.633830   1.8680   85.34 -0.2600  0.0515  0.3115  1758.0742  0.179666 -387.039068 -387.028857 -387.027913 -387.074962  37.138 -2006.169491 -2018.426624 -2030.281524 -1866.067439
61299    gdb_61300                 CC(CC#C)CN1CC1       4.41703    0.693510    0.673570   1.3772   89.49 -0.2348  0.0553  0.2901  1745.6184  0.191807 -367.150664 -367.140363 -367.139419 -367.186525  37.838 -2063.926047 -2077.015257 -2089.463153 -1917.065723
61300    gdb_61301                 CC(CC#C)OC1CC1       4.08505    0.745490    0.709970   1.0414   85.56 -0.2487  0.0533  0.3020  1665.6131  0.179315 -387.036972 -387.026777 -387.025833 -387.072981  37.498 -2004.854232 -2017.121405 -2028.976305 -1864.824344
61301    gdb_61302                 CC(CC#N)CC1CC1       4.27614    0.670200    0.651820   4.1270   87.13 -0.2850  0.0352  0.3203  1783.1014  0.193507 -367.225293 -367.215217 -367.214273 -367.261171  36.735 -2110.756416 -2123.986816 -2136.434712 -1963.906760
61302    gdb_61303                 CC(CC#N)CC1CO1       5.33718    0.680510    0.634190   4.6846   80.14 -0.2766  0.0316  0.3081  1722.8740  0.169520 -403.147840 -403.138014 -403.137070 -403.183552  34.990 -1925.820728 -1937.430272 -1948.692176 -1791.981844
61303    gdb_61304                 CC(CC#N)CN1CC1       4.46914    0.692790    0.672040   4.4998   84.39 -0.2452  0.0354  0.2806  1714.3228  0.181676 -383.259657 -383.249750 -383.248806 -383.295309  35.679 -1983.715964 -1996.163232 -2008.018132 -1843.101865
61304    gdb_61305                 CC(CC#N)OC1CC1       1.95711    1.301380    0.866550   4.1482   79.57 -0.2579  0.0360  0.2939  1379.4071  0.168952 -403.145700 -403.135829 -403.134885 -403.181745  35.449 -1924.477859 -1936.059165 -1947.321069 -1790.847935
61305    gdb_61306                 CN(CC#N)CC1CC1       5.25249    0.700010    0.655570   4.2441   84.61 -0.2349  0.0236  0.2585  1716.1456  0.181823 -383.251677 -383.241842 -383.240898 -383.287064  35.660 -1978.708442 -1991.200891 -2003.055791 -1837.928053
61306    gdb_61307                 CN(CC#N)CC1CN1       5.44941    0.706960    0.662250   4.4321   81.14 -0.2417  0.0184  0.2601  1673.0871  0.170781 -399.291182 -399.281567 -399.280623 -399.326289  34.579 -1854.894014 -1866.635335 -1877.897239 -1720.315296
61307    gdb_61308                 CN(CC#N)CC1CO1       5.47611    0.710490    0.667490   4.5956   77.53 -0.2405  0.0189  0.2594  1645.7440  0.157800 -419.173945 -419.164307 -419.163363 -419.209351  33.982 -1793.597680 -1804.436015 -1815.104923 -1665.944151
61308    gdb_61309                 NC(CC#N)CN1CC1       4.68077    0.690120    0.674150   5.8411   81.09 -0.2468  0.0376  0.2844  1695.2089  0.171030 -399.303106 -399.293373 -399.292429 -399.338520  35.111 -1862.376431 -1874.043706 -1885.305610 -1727.990359
61309    gdb_61310                 OC(CC#C)CC1CC1       4.72521    0.666860    0.652920   1.6418   85.44 -0.2530  0.0487  0.3017  1781.6986  0.179868 -387.041076 -387.030802 -387.029858 -387.077000  37.769 -2007.429529 -2019.647129 -2031.502029 -1867.346302
61310    gdb_61311                 OC(CC#C)CC1CO1       5.41677    0.724170    0.675660   3.5783   78.45 -0.2519  0.0535  0.3054  1644.5069  0.156575 -422.965971 -422.956267 -422.955323 -423.001172  35.498 -1823.967233 -1834.764780 -1845.433688 -1696.545255
61311    gdb_61312                 OC(CC#C)CN1CC1       2.63603    0.933050    0.752970   2.4318   81.44 -0.2471  0.0537  0.3008  1533.5619  0.169065 -403.080243 -403.070528 -403.069584 -403.115502  35.953 -1883.403003 -1895.082200 -1906.344104 -1749.279856
61312    gdb_61313                 OC(CC#N)CC1CC1       4.77505    0.666450    0.651920   4.9491   80.40 -0.2788  0.0294  0.3081  1749.4979  0.169765 -403.149578 -403.139731 -403.138787 -403.185235  35.574 -1926.911339 -1938.507705 -1949.769609 -1793.037942
61313    gdb_61314                 OC(CC#N)CC1CO1       5.46521    0.726560    0.677510   6.8075   73.32 -0.2760  0.0339  0.3098  1607.6033  0.146439 -439.074836 -439.065538 -439.064593 -439.109828  33.309 -1743.676829 -1753.839964 -1763.915249 -1622.501076
61314    gdb_61315                 OC(CC#N)CN1CC1       2.68742    0.928570    0.753670   3.2812   76.70 -0.2584  0.0331  0.2915  1505.6204  0.158805 -419.188875 -419.179527 -419.178582 -419.223962  33.854 -1802.966389 -1813.986702 -1824.654982 -1675.112685
61315    gdb_61316                 CC(CC#CC#C)C#C       6.31922    0.587300    0.551820   0.4991   98.21 -0.2453 -0.0169  0.2283  1923.6896  0.132038 -347.472768 -347.462618 -347.461674 -347.508265  36.732 -1788.172237 -1796.914065 -1806.396981 -1674.819011
61316    gdb_61317                 CC(CC#CC#C)C#N       6.31341    0.587310    0.552040   3.3031   92.12 -0.2571 -0.0293  0.2278  1890.0437  0.121811 -363.580054 -363.570265 -363.569320 -363.615388  34.626 -1706.890996 -1714.970174 -1723.859467 -1599.812860
61317    gdb_61318                 CC(CC#CC#N)C#C       6.30880    0.585070    0.549750   4.7281   90.57 -0.2779 -0.0442  0.2338  1891.6790  0.121919 -363.573008 -363.563264 -363.562319 -363.608369  34.388 -1702.469568 -1710.576984 -1719.466276 -1595.408375
61318    gdb_61319                 CC(CC#CC#N)C#N       6.30377    0.584720    0.549610   1.2699   84.49 -0.3010 -0.0571  0.2439  1859.3592  0.111612 -379.678810 -379.669403 -379.668459 -379.714012  32.370 -1620.257103 -1627.686810 -1635.983734 -1519.473510
61319    gdb_61320                 NC(CC#CC#C)C#N       6.55523    0.582840    0.550390   2.0682   88.83 -0.2508 -0.0243  0.2265  1881.8964  0.110877 -379.620585 -379.610867 -379.609923 -379.655898  34.239 -1583.720392 -1590.954943 -1599.251867 -1483.006452
61320    gdb_61321                 NC(CC#CC#N)C#N       6.64410    0.591050    0.554970   1.0347   81.16 -0.2830 -0.0615  0.2215  1820.7161  0.100574 -395.718785 -395.709507 -395.708563 -395.753816  31.993 -1496.737604 -1503.359079 -1511.063007 -1402.224081
61321    gdb_61322                 OC(CC#CC#C)C#C       6.96136    0.587170    0.553590   1.9487   91.07 -0.2436 -0.0162  0.2274  1883.9220  0.108355 -383.392711 -383.382776 -383.381831 -383.428114  35.485 -1601.602516 -1608.701525 -1616.997822 -1501.305242
61322    gdb_61323                 OC(CC#CC#C)C#N       6.95287    0.586640    0.553170   2.6062   85.19 -0.2570 -0.0304  0.2266  1852.3926  0.097990 -399.497413 -399.487847 -399.486902 -399.532620  33.441 -1518.699792 -1525.141172 -1532.844472 -1424.656901
61323    gdb_61324                 OC(CC#CC#N)C#C       7.01281    0.585950    0.552560   6.0937   83.48 -0.2808 -0.0429  0.2379  1848.2518  0.098217 -399.493054 -399.483519 -399.482575 -399.528310  33.158 -1515.964480 -1522.425313 -1530.129241 -1421.952337
61324    gdb_61325                 OC(CC#CC#N)C#N       6.98971    0.584840    0.551600   2.2764   77.61 -0.3005 -0.0575  0.2429  1818.7426  0.087820 -415.596016 -415.586851 -415.585907 -415.631053  31.166 -1431.969890 -1437.773721 -1444.884653 -1344.197697
61325    gdb_61326                 CC(CC#CC#C)C=O       5.56721    0.569530    0.543570   2.0121   92.44 -0.2470 -0.0347  0.2124  1952.4377  0.131849 -384.649594 -384.639370 -384.638426 -384.686069  35.602 -1762.456290 -1771.151055 -1780.633971 -1649.460745
61326    gdb_61327                 CC(CC#CC#N)C=O       5.14561    0.601500    0.554120   4.1740   84.35 -0.2720 -0.0462  0.2258  1866.7357  0.121786 -400.753032 -400.743328 -400.742384 -400.788877  33.174 -1678.760395 -1686.892284 -1695.782204 -1571.746893
61327    gdb_61328                 CN(CC#CC#C)C=O       4.33448    0.616830    0.614680   3.2997   88.90 -0.2529 -0.0311  0.2218  1807.6089  0.121732 -400.713063 -400.703246 -400.702302 -400.748868  34.094 -1653.679488 -1661.740468 -1670.630388 -1546.640885
61328    gdb_61329                 CN(CC#CC#N)C=O       4.29898    0.615980    0.613810   3.9405   81.64 -0.2702 -0.0589  0.2113  1774.0467  0.111442 -416.811485 -416.802021 -416.801076 -416.847211  31.891 -1566.836007 -1574.229318 -1582.525615 -1466.125205
61329    gdb_61330                 OC(CC#CC#C)C=O       4.15440    0.653000    0.582610   1.5414   83.99 -0.2525 -0.0471  0.2053  1790.2494  0.109051 -420.578449 -420.568991 -420.568047 -420.613667  33.533 -1581.478930 -1588.876633 -1597.173557 -1480.809543
61330    gdb_61331                 OC(CC#CC#N)C=O       7.28306    0.567660    0.539290   5.2300   77.96 -0.2845 -0.0652  0.2193  1874.9027  0.098475 -436.675874 -436.666658 -436.665714 -436.711134  31.499 -1494.009823 -1500.670203 -1508.374131 -1399.744166
61331    gdb_61332                 CC(CC#CC=O)C#C       6.07553    0.557670    0.524020   3.4192   87.48 -0.2675 -0.0626  0.2049  1998.8410  0.131891 -384.638523 -384.628118 -384.627174 -384.675813  35.479 -1755.509138 -1764.090324 -1773.573240 -1643.025012
61332    gdb_61333                 CC(CC#CC=O)C#N       6.09551    0.556880    0.523730   2.2724   81.62 -0.2775 -0.0735  0.2041  1965.9941  0.121613 -400.745065 -400.735008 -400.734064 -400.782104  33.448 -1673.761031 -1681.671409 -1690.561329 -1567.496774
61333    gdb_61334                 OC(CC#CC=O)C#C       6.70532    0.558120    0.526730   4.1762   80.31 -0.2654 -0.0606  0.2048  1953.4737  0.108230 -420.558816 -420.548631 -420.547686 -420.595972  34.237 -1569.159046 -1576.100550 -1584.396847 -1469.705772
61334    gdb_61335                 OC(CC#CC=O)C#N       6.70200    0.556750    0.525730   0.8137   74.62 -0.2767 -0.0730  0.2037  1923.4034  0.097832 -436.662642 -436.652821 -436.651877 -436.699546  32.251 -1485.706624 -1491.987361 -1499.691289 -1392.472591
61335    gdb_61336                 CC(CC#CC=O)C=O       4.59041    0.603920    0.552620   1.6304   80.99 -0.2642 -0.0630  0.2012  1900.1926  0.131774 -421.818824 -421.808471 -421.807527 -421.856619  34.261 -1731.973786 -1740.586974 -1750.069890 -1619.550528
61336    gdb_61337                 CN(CC#CC=O)C=O       4.69122    0.576520    0.570300   1.8472   78.79 -0.2633 -0.0736  0.1897  1895.2453  0.121553 -437.878435 -437.868382 -437.867438 -437.915582  32.922 -1620.776053 -1628.688314 -1637.578234 -1514.323544
61337    gdb_61338                 OC(CC#CC=O)C=O       7.35709    0.536880    0.511660   3.3769   74.85 -0.2681 -0.0640  0.2041  1989.1877  0.108490 -457.741822 -457.731954 -457.731009 -457.778968  32.572 -1547.321105 -1554.460902 -1562.757199 -1447.605532
61338    gdb_61339               CC(CC(=O)C#C)C#C       3.40206    0.837210    0.731750   2.4734   82.22 -0.2602 -0.0630  0.1972  1530.9617  0.131281 -384.638646 -384.628494 -384.627550 -384.674461  36.218 -1755.586322 -1764.326267 -1773.809183 -1642.176620
61339    gdb_61340               CC(CC(=O)C#C)C#N       3.44541    0.835710    0.733910   3.8355   77.00 -0.2848 -0.0757  0.2091  1500.5352  0.121091 -400.746848 -400.737071 -400.736127 -400.782446  34.081 -1674.879879 -1682.965960 -1691.855880 -1567.711382
61340    gdb_61341               CC(CC(=O)C#N)C#C       3.39494    0.836140    0.727670   3.0038   76.63 -0.2762 -0.0919  0.1843  1508.4744  0.120656 -400.738086 -400.728234 -400.727290 -400.773727  34.400 -1669.381645 -1677.420663 -1686.310583 -1562.240131
61341    gdb_61342               CC(CC(=O)C#N)C#N       3.44822    0.832950    0.729730   1.7247   71.39 -0.3162 -0.1056  0.2106  1479.0288  0.110406 -416.844443 -416.834950 -416.834006 -416.879874  32.330 -1587.517449 -1594.892562 -1603.189486 -1486.621532
61342    gdb_61343               CC(NC(=N)C#N)C#C       3.11353    0.907270    0.769020   2.7943   79.56 -0.2552 -0.0452  0.2100  1452.8327  0.122146 -396.908420 -396.898434 -396.897490 -396.944068  35.056 -1615.392654 -1623.346958 -1632.236878 -1507.895342
61343    gdb_61344               CC(NC(=N)C#N)C#N       3.19135    0.891100    0.776380   2.6291   74.22 -0.2748 -0.0602  0.2146  1426.6568  0.111829 -413.013014 -413.003423 -413.002479 -413.048490  32.980 -1532.422159 -1539.735149 -1548.032073 -1431.194289
61344    gdb_61345               CC(NC(=O)C#C)C#C       3.12339    0.903020    0.778040   3.3399   80.23 -0.2590 -0.0300  0.2289  1459.1391  0.120556 -400.706542 -400.696492 -400.695547 -400.742466  35.676 -1649.587502 -1657.502273 -1666.391565 -1542.623572
61345    gdb_61346               CC(OC(=N)C#C)C#C       3.17426    0.939320    0.803870   0.9678   80.89 -0.2649 -0.0322  0.2327  1423.0294  0.120431 -400.680487 -400.670761 -400.669816 -400.715449  35.153 -1633.237755 -1641.355839 -1650.245131 -1525.670162
61346    gdb_61347               CC(OC(=N)C#C)C#N       3.19335    0.940390    0.807990   4.2943   75.60 -0.2852 -0.0469  0.2383  1393.2667  0.110068 -416.785998 -416.776624 -416.775680 -416.820814  33.089 -1550.842685 -1558.292472 -1566.589396 -1449.560850
61347    gdb_61348               CC(OC(=N)C#N)C#C       3.18888    0.936330    0.802560   3.0251   75.42 -0.2815 -0.0581  0.2234  1399.0156  0.109904 -416.781034 -416.771618 -416.770674 -416.815900  33.242 -1547.727731 -1555.151162 -1563.448086 -1446.477271
61348    gdb_61349               CC(OC(=N)C#N)C#N       3.21864    0.935480    0.806190   4.0089   70.10 -0.3170 -0.0739  0.2430  1370.3953  0.099484 -432.884408 -432.875332 -432.874388 -432.919129  31.241 -1463.991675 -1470.739279 -1478.443207 -1369.027600
61349    gdb_61350               CC(OC(=O)C#C)C#C       3.21525    0.937990    0.810230   1.6218   76.25 -0.2747 -0.0459  0.2288  1402.1180  0.108166 -420.581062 -420.571419 -420.570475 -420.616257  34.121 -1583.118611 -1590.400225 -1598.697149 -1482.434792
61350    gdb_61351               CC(OC(=O)C#C)C#N       3.03540    0.984640    0.879020   4.3652   70.60 -0.2979 -0.0601  0.2378  1326.3858  0.097704 -436.685343 -436.675988 -436.675044 -436.720771  32.119 -1499.951705 -1506.524862 -1514.228790 -1405.791470
61351    gdb_61352               CC(OC(=O)C#N)C#C       3.20194    0.936590    0.810040   4.2615   70.87 -0.2915 -0.0728  0.2187  1378.2948  0.097588 -436.679707 -436.670359 -436.669415 -436.714862  32.287 -1496.415065 -1502.992614 -1510.696542 -1402.083519
61352    gdb_61353               CC(OC(=O)C#N)C#N       3.23106    0.934670    0.814600   3.4362   65.70 -0.3367 -0.0901  0.2466  1350.0562  0.087126 -452.781638 -452.772617 -452.771673 -452.816733  30.316 -1411.773513 -1417.667078 -1424.778010 -1323.781691
61353    gdb_61354               OC(CC(=O)C#C)C#C       3.65544    0.818690    0.762310   3.9027   75.31 -0.2639 -0.0641  0.1998  1475.2707  0.107648 -420.558271 -420.548327 -420.547382 -420.594230  34.934 -1568.817053 -1575.909787 -1584.206084 -1468.612651
61354    gdb_61355               OC(CC(=O)C#C)C#N       3.67979    0.817560    0.758230   4.3560   70.20 -0.2858 -0.0781  0.2076  1450.9173  0.097325 -436.663679 -436.654130 -436.653186 -436.699296  32.854 -1486.357350 -1492.808770 -1500.512698 -1392.315714
61355    gdb_61356               OC(CC(=O)C#N)C#C       3.26445    0.938370    0.831790   4.4047   69.84 -0.2870 -0.0929  0.1940  1341.3272  0.097331 -436.657452 -436.647859 -436.646915 -436.693154  32.949 -1482.449852 -1488.873662 -1496.577590 -1388.461554
61356    gdb_61357               OC(CC(=O)C#N)C#N       3.68917    0.820140    0.749600   0.7176   64.62 -0.3156 -0.1075  0.2081  1429.1903  0.086603 -452.761109 -452.751835 -452.750890 -452.796604  31.121 -1398.891381 -1404.626186 -1411.736490 -1311.150563
61357    gdb_61358               CC(CC(=O)C#C)C=O       2.89655    0.895970    0.751920   1.4565   76.71 -0.2581 -0.0625  0.1956  1491.9262  0.131129 -421.819231 -421.809124 -421.808180 -421.855594  34.933 -1732.229182 -1740.996738 -1750.479654 -1618.907332
61358    gdb_61359               CC(CC(=O)C#N)C=O       2.89584    0.893670    0.750670   3.5468   71.25 -0.2721 -0.0915  0.1807  1467.9718  0.120481 -437.918642 -437.908828 -437.907884 -437.954858  33.152 -1646.006308 -1654.068543 -1662.958463 -1538.969588
61359    gdb_61360               CC(NC(=N)C#N)C=O       3.49145    0.803350    0.774040   1.3399   74.55 -0.2518 -0.0541  0.1977  1485.0153  0.122049 -434.088153 -434.078173 -434.077229 -434.124847  33.852 -1591.500876 -1599.458318 -1608.348238 -1484.403915
61360    gdb_61361               CC(NC(=O)C#C)C=O       3.54680    0.786280    0.777920   3.2553   75.40 -0.2556 -0.0432  0.2124  1503.0505  0.120504 -437.886947 -437.876938 -437.875994 -437.923303  34.410 -1626.117410 -1634.057281 -1642.947201 -1519.168541
61361    gdb_61362               CC(OC(=N)C#C)C=O       3.73473    0.846790    0.760790   3.2680   75.07 -0.2602 -0.0396  0.2206  1470.4110  0.120197 -437.861771 -437.851999 -437.851054 -437.897335  34.055 -1610.319243 -1618.407834 -1627.297127 -1502.873387
61362    gdb_61363               CC(OC(=N)C#N)C=O       3.76500    0.843260    0.757310   1.7374   69.57 -0.2747 -0.0661  0.2085  1447.3870  0.109631 -453.961502 -453.952031 -453.951086 -453.996960  32.200 -1524.297172 -1531.685463 -1539.981760 -1423.162174
61363    gdb_61364               CC(OC(=O)C#C)C=O       3.77625    0.844770    0.767870   2.3206   70.64 -0.2687 -0.0542  0.2145  1449.4295  0.107899 -457.761854 -457.752150 -457.751206 -457.797732  33.054 -1559.891365 -1567.134074 -1575.430998 -1459.380111
61364    gdb_61365               CC(OC(=O)C#N)C=O       3.78307    0.842880    0.763910   1.8725   65.19 -0.2843 -0.0819  0.2024  1427.0069  0.097283 -473.859499 -473.850086 -473.849141 -473.895244  31.285 -1472.560310 -1479.096444 -1486.799744 -1378.342971
61365    gdb_61366               CN(CC(=O)C#C)C=O       4.17949    0.804010    0.781540   5.3859   75.04 -0.2483 -0.0742  0.1741  1464.3271  0.121023 -437.880806 -437.870991 -437.870047 -437.916754  33.565 -1622.263877 -1630.325485 -1639.215405 -1515.058985
61366    gdb_61367               CN(CC(=O)C#N)C=O       4.17561    0.799130    0.776530   2.3653   69.62 -0.2667 -0.1041  0.1626  1443.7707  0.110221 -453.978617 -453.969057 -453.968113 -454.014444  31.888 -1535.036989 -1542.369431 -1550.666355 -1434.133541
61367    gdb_61368               OC(CC(=O)C#C)C=O       3.78048    0.828410    0.744130   3.0890   69.60 -0.2691 -0.0735  0.1956  1465.9533  0.108149 -457.744458 -457.734940 -457.733996 -457.779910  33.148 -1548.975219 -1556.334644 -1564.631568 -1448.196646
61368    gdb_61369               OC(CC(=O)C#N)C=O       3.28192    0.922050    0.803650   4.2007   65.19 -0.2941 -0.0981  0.1960  1355.4991  0.097549 -473.840730 -473.831397 -473.830453 -473.876868  31.312 -1460.782594 -1467.368928 -1475.072856 -1366.811866
61369    gdb_61370               CC(CC(=O)C=O)C#C       2.92759    0.882520    0.748110   0.4033   75.55 -0.2543 -0.1007  0.1536  1500.8419  0.131281 -421.814054 -421.803966 -421.803022 -421.850147  35.179 -1728.980568 -1737.760046 -1747.242962 -1615.489290
61370    gdb_61371               CC(CC(=O)C=O)C#N       2.96541    0.879270    0.751570   3.2123   70.38 -0.2706 -0.1131  0.1575  1470.4352  0.121038 -437.921670 -437.911941 -437.910997 -437.957583  33.101 -1647.906405 -1656.021979 -1664.911899 -1540.679550
61371    gdb_61372               CC(NC(=N)C=O)C#C       3.57574    0.828610    0.723920   3.2918   78.89 -0.2416 -0.0720  0.1696  1532.2954  0.132712 -417.983035 -417.972807 -417.971863 -418.019013  35.753 -1674.142556 -1682.833556 -1692.316472 -1560.218925
61372    gdb_61373               CC(NC(=N)C=O)C#N       3.69119    0.815270    0.728660   2.2697   73.40 -0.2612 -0.0851  0.1761  1505.3994  0.122459 -434.088624 -434.078850 -434.077906 -434.124207  33.646 -1591.796433 -1599.883141 -1608.773061 -1484.002309
61373    gdb_61374               CC(NC(=O)C=O)C#C       2.63750    0.965020    0.825510   1.9545   73.78 -0.2546 -0.0801  0.1745  1409.7398  0.121067 -437.887191 -437.877368 -437.876424 -437.923515  34.194 -1626.270522 -1634.327110 -1643.217030 -1519.301573
61374    gdb_61375               CC(OC(=N)C=O)C#C       3.64979    0.857100    0.756190   2.0451   74.21 -0.2701 -0.0798  0.1903  1473.8890  0.120670 -437.859622 -437.849997 -437.849053 -437.894737  33.923 -1608.970727 -1617.151561 -1626.041481 -1501.243119
61375    gdb_61376               CC(OC(=N)C=O)C#N       3.67387    0.857330    0.758600   2.3147   68.90 -0.2875 -0.0934  0.1941  1444.5176  0.110265 -453.964211 -453.954927 -453.953982 -453.999180  31.922 -1525.997094 -1533.502729 -1541.799026 -1424.555244
61376    gdb_61377               CC(OC(=O)C=O)C#C       2.76062    0.997670    0.839110   1.7993   69.79 -0.2673 -0.0881  0.1793  1367.3604  0.108050 -457.755616 -457.745925 -457.744980 -457.791460  33.171 -1555.976964 -1563.227830 -1571.524127 -1455.444375
61377    gdb_61378               CC(OC(=O)C=O)C#N       2.77722    0.992410    0.848650   3.4288   64.65 -0.2840 -0.1029  0.1811  1338.3804  0.097642 -473.859046 -473.849685 -473.848741 -473.894946  31.174 -1472.276049 -1478.844813 -1486.548741 -1378.155974
61378    gdb_61379               OC(CC(=O)C=O)C#C       2.94341    1.019850    0.883400   1.7746   68.99 -0.2571 -0.1031  0.1540  1298.8070  0.108296 -457.735414 -457.725755 -457.724811 -457.770768  33.577 -1543.300027 -1550.570974 -1558.867898 -1442.459958
61379    gdb_61380               OC(CC(=O)C=O)C#N       2.66187    0.960930    0.855170   3.0692   62.72 -0.2711 -0.1143  0.1568  1340.7198  0.097327 -473.839064 -473.829573 -473.828629 -473.875017  31.881 -1459.737164 -1466.224352 -1473.928280 -1365.650347
61380    gdb_61381               CC(CC(=O)C=O)C=O       2.56524    0.934930    0.780780   2.1380   70.25 -0.2575 -0.1000  0.1575  1458.8006  0.131069 -458.994480 -458.984413 -458.983468 -459.031293  33.919 -1705.523654 -1714.315682 -1723.797971 -1592.228159
61381    gdb_61382               CC(NC(=N)C=O)C=O       3.81551    0.761910    0.724950   2.7523   73.93 -0.2406 -0.0794  0.1612  1560.2653  0.132602 -455.162852 -455.152644 -455.151700 -455.199945  34.544 -1650.303489 -1659.006412 -1668.489328 -1536.823507
61382    gdb_61383               CC(NC(=O)C=O)C=O       2.99446    0.843610    0.808030   1.1888   68.90 -0.2607 -0.0885  0.1722  1454.1339  0.120945 -475.067503 -475.057715 -475.056770 -475.103814  33.028 -1602.742072 -1610.819996 -1619.709288 -1495.508942
61383    gdb_61384               CC(OC(=N)C=O)C=O       4.33389    0.776960    0.714880   0.9200   68.40 -0.2686 -0.0873  0.1814  1526.6703  0.120329 -475.040083 -475.030380 -475.029436 -475.075845  32.903 -1585.535775 -1593.667037 -1602.556957 -1477.958143
61384    gdb_61385               CC(OC(=O)C=O)C=O       3.17716    0.897860    0.787490   1.2754   64.08 -0.2723 -0.0965  0.1758  1415.6909  0.107851 -494.936108 -494.926386 -494.925442 -494.972400  32.120 -1532.561466 -1539.792252 -1548.089176 -1432.053977
61385    gdb_61386               CN(CC(=O)C=O)C=O       3.60226    0.829780    0.785260   3.1115   68.35 -0.2475 -0.1133  0.1343  1450.3143  0.120832 -475.055364 -475.045559 -475.044614 -475.091735  32.674 -1595.124740 -1603.191996 -1612.081289 -1487.929261
61386    gdb_61387               OC(CC(=O)C=O)C=O       3.31309    0.857770    0.749930   1.5191   63.00 -0.2639 -0.1106  0.1533  1448.0569  0.108057 -494.919342 -494.909852 -494.908908 -494.955230  32.178 -1522.040650 -1529.417018 -1537.713942 -1421.279647
61387    gdb_61388               CC(C)(C)CC(N)C#N       2.30167    1.069280    0.889450   4.5241   85.64 -0.2591  0.0244  0.2835  1441.8085  0.203774 -384.486629 -384.475501 -384.474557 -384.523104  41.149 -2125.800317 -2139.258502 -2152.299394 -1972.331696
61388    gdb_61389               CC(C)(C)CC(O)C#C       2.79545    0.915120    0.831580   1.2217   88.25 -0.2620  0.0331  0.2951  1522.9902  0.201513 -388.261501 -388.250244 -388.249299 -388.297565  42.312 -2145.405580 -2158.783445 -2171.823709 -1992.039243
61389    gdb_61390               CC(C)(C)CC(O)C#N       2.79511    0.915560    0.831420   3.5937   82.97 -0.2953  0.0132  0.3085  1495.2968  0.191213 -404.368380 -404.357498 -404.356554 -404.404308  40.245 -2063.868943 -2076.592943 -2089.040839 -1916.794639
61390    gdb_61391               CC(C)(O)CC(N)C#N       2.82482    0.927470    0.839490   5.9195   79.41 -0.2474  0.0322  0.2796  1463.0361  0.180401 -420.420140 -420.409356 -420.408412 -420.456086  39.848 -1947.744638 -1959.640954 -1971.495854 -1807.059003
61391    gdb_61392               CC(C)(O)CC(O)C#C       2.94746    0.928690    0.849110   3.8624   81.17 -0.2457  0.0443  0.2900  1461.4827  0.178177 -424.194173 -424.183374 -424.182430 -424.230164  40.688 -1966.823422 -1978.710952 -1990.565852 -1826.526214
61392    gdb_61393               CC(C)(O)CC(O)C#N       3.01046    0.938190    0.860970   6.6760   75.85 -0.2811  0.0271  0.3082  1417.2077  0.167861 -440.302194 -440.291767 -440.290822 -440.337865  38.645 -1886.003400 -1897.235183 -1908.496460 -1751.882764
61393    gdb_61394               CC(CC(C)(C)C)C#C       2.27137    1.054090    0.875990   0.5787   94.53 -0.2556  0.0558  0.3114  1505.4627  0.224945 -352.337917 -352.326360 -352.325416 -352.374681  43.625 -2329.690541 -2344.657886 -2358.884770 -2163.648522
61394    gdb_61395               CC(CC(C)(C)C)C#N       2.29311    1.061960    0.884730   3.8756   89.29 -0.3048  0.0378  0.3425  1472.9298  0.214747 -368.447664 -368.436452 -368.435508 -368.484223  41.533 -2249.953600 -2264.248255 -2277.882143 -2090.160315
61395    gdb_61396               CC(CC(C)(C)O)C#C       2.75820    0.918010    0.827740   2.0685   88.32 -0.2537  0.0572  0.3108  1526.2893  0.201292 -388.267849 -388.256481 -388.255537 -388.304124  42.611 -2149.389007 -2162.697218 -2175.738110 -1996.155075
61396    gdb_61397               CC(CC(C)(C)O)C#N       2.68203    0.941170    0.836330   5.0250   82.93 -0.2805  0.0430  0.3235  1487.9586  0.191012 -404.377823 -404.366770 -404.365825 -404.414191  40.516 -2069.794511 -2082.411207 -2094.858475 -1922.996310
61397    gdb_61398               CC(NC(C)(C)C)C#N       2.34067    1.098730    0.913930   4.4775   86.21 -0.2389  0.0368  0.2757  1422.2699  0.203015 -384.486254 -384.475155 -384.474210 -384.522208  41.239 -2125.565001 -2139.041384 -2152.081649 -1971.769447
61398    gdb_61399               CC(OC(C)(C)C)C#C       2.33768    1.134700    0.937910   1.0534   88.15 -0.2521  0.0439  0.2960  1405.7767  0.200414 -388.261503 -388.250130 -388.249185 -388.297613  42.451 -2145.406835 -2158.711909 -2171.752173 -1992.069364
61399    gdb_61400               CC(OC(C)(C)C)C#N       2.34814    1.144540    0.946350   3.8594   83.01 -0.2755  0.0258  0.3012  1374.7407  0.190100 -404.369730 -404.358699 -404.357754 -404.405691  40.428 -2064.716081 -2077.346582 -2089.793850 -1917.662484
61400    gdb_61401               CC(C)(C)CC(O)C=O       3.04657    0.863720    0.810740   2.1608   83.44 -0.2724 -0.0367  0.2357  1544.0311  0.201692 -425.446799 -425.435814 -425.434870 -425.483286  40.599 -2125.005890 -2138.553810 -2151.594702 -1971.648966
61401    gdb_61402               CC(C)(O)CC(O)C=O       3.21498    0.893320    0.850030   2.7828   76.46 -0.2547 -0.0455  0.2092  1455.4364  0.178860 -461.380895 -461.370541 -461.369597 -461.415987  38.822 -1947.317304 -1959.483449 -1971.338349 -1806.199943
61402    gdb_61403               CC(CC(C)(C)C)C=O       2.26621    1.025610    0.866570   2.6184   89.31 -0.2457 -0.0183  0.2274  1513.0739  0.224838 -389.517042 -389.505479 -389.504535 -389.554070  42.476 -2305.417238 -2320.380190 -2334.607074 -2139.284858
61403    gdb_61404               CC(CC(C)(C)O)C=O       2.65845    0.895830    0.810020   3.4147   83.08 -0.2413 -0.0145  0.2268  1542.7919  0.201220 -425.446214 -425.434812 -425.433868 -425.483390  41.407 -2124.638797 -2137.925046 -2150.965938 -1971.714227
61404    gdb_61405               CC(OC(C)(C)C)C=O       2.41776    1.062360    0.910550   2.2823   82.85 -0.2385 -0.0242  0.2143  1430.1953  0.200239 -425.442325 -425.430924 -425.429980 -425.479072  41.388 -2122.198415 -2135.485291 -2148.526183 -1969.004643
61405    gdb_61406               CC(C)(C)CN(C)C=O       2.74223    0.962430    0.868230   3.8259   87.01 -0.2387  0.0285  0.2672  1486.2836  0.214748 -405.585171 -405.573907 -405.572963 -405.621851  41.008 -2199.564627 -2213.826024 -2227.459912 -2039.591248
61406    gdb_61407               CC(C)(CN(C)C=O)O       2.77372    1.009260    0.905970   4.8868   80.09 -0.2339  0.0368  0.2707  1409.1432  0.190922 -441.514983 -441.503891 -441.502947 -441.551036  40.112 -2019.187793 -2031.779388 -2044.227284 -1871.935903
61407    gdb_61408              CC(=O)C(O)CC(N)=O       3.11228    0.948890    0.761010   2.0236   69.89 -0.2419 -0.0398  0.2020  1448.7980  0.145286 -476.281394 -476.271377 -476.270433 -476.317411  35.715 -1736.617980 -1746.329309 -1756.405221 -1615.829400
61408    gdb_61409              CC(=O)CC(O)C(C)=O       2.66001    1.034770    0.848080   3.1188   72.45 -0.2529 -0.0306  0.2223  1399.6681  0.154559 -460.206958 -460.196354 -460.195410 -460.243905  36.893 -1838.512891 -1848.745053 -1859.413961 -1711.930521
61409    gdb_61410              CC(=O)CC(O)C(N)=O       2.80673    1.059530    0.834940   3.6914   69.17 -0.2558 -0.0346  0.2212  1373.5610  0.145172 -476.285445 -476.275539 -476.274595 -476.321030  35.602 -1739.160019 -1748.941002 -1759.016914 -1618.100355
61410    gdb_61411              CC(CC(C)=O)C(C)=O       3.10402    0.864660    0.754150   1.3462   79.69 -0.2440 -0.0130  0.2310  1583.5770  0.177669 -424.279335 -424.268148 -424.267204 -424.317176  38.706 -2020.263343 -2031.907400 -2043.762300 -1881.127027
61411    gdb_61412              CC(CC(C)=O)C(N)=O       3.14111    0.861570    0.773750   1.1528   75.71 -0.2433 -0.0113  0.2320  1535.3458  0.167143 -440.351406 -440.340087 -440.339143 -440.390158  38.561 -1916.884373 -1927.556418 -1938.818322 -1784.697092
61412    gdb_61413      CC(CC(N)=[NH2+])C([O-])=O       2.68497    1.101680    0.852100   7.8331   73.46 -0.2378  0.0069  0.2447  1359.8484  0.158547 -456.405998 -456.396248 -456.395304 -456.441050  35.770 -1802.537173 -1813.304600 -1823.973508 -1674.405483
61413    gdb_61414              CC(CC(N)=O)C(C)=O       3.18613    0.870430    0.764470   1.7109   76.01 -0.2411 -0.0093  0.2318  1533.5331  0.167536 -440.350942 -440.339947 -440.339003 -440.388557  38.345 -1916.593209 -1927.468567 -1938.730471 -1783.692450
61414    gdb_61415              CC(CC(N)=O)C(N)=O       3.22883    0.862670    0.792990   0.6067   72.13 -0.2413  0.0303  0.2716  1481.7250  0.157042 -456.423133 -456.411938 -456.410993 -456.461654  38.193 -1813.289539 -1823.150216 -1833.818496 -1687.334678
61415    gdb_61416      CC(CC([O-])=O)C(N)=[NH2+]       2.53034    1.138500    0.886280   7.3482   73.38 -0.2391  0.0034  0.2424  1330.5640  0.158911 -456.402498 -456.392787 -456.391843 -456.437568  35.681 -1800.340891 -1811.132791 -1821.801699 -1672.220496
61416    gdb_61417      CC(NC(C)=[NH2+])C([O-])=O       2.99567    0.975300    0.814200   7.2145   75.39 -0.2407  0.0084  0.2491  1434.5441  0.157510 -456.402164 -456.391923 -456.390979 -456.437721  36.782 -1800.131303 -1810.590623 -1821.259531 -1672.316505
61417    gdb_61418              CC(NC(C)=O)C(C)=O       3.06716    0.944760    0.788940   2.0725   77.38 -0.2422 -0.0272  0.2151  1500.6926  0.167406 -440.352319 -440.341369 -440.340424 -440.389851  37.788 -1917.457288 -1928.360885 -1939.622161 -1784.504447
61418    gdb_61419              CC(NC(C)=O)C(N)=O       2.57835    1.121090    0.907860   3.0040   73.63 -0.2361  0.0127  0.2488  1343.1872  0.157837 -456.426195 -456.415771 -456.414827 -456.462561  36.927 -1815.210972 -1825.555458 -1836.224366 -1687.903829
61419    gdb_61420      CC(NC(N)=[NH2+])C([O-])=O       3.02836    0.981880    0.817870   7.2725   71.90 -0.2368  0.0229  0.2598  1397.7658  0.147484 -472.459295 -472.449550 -472.448606 -472.494267  35.834 -1687.377349 -1697.258733 -1707.334645 -1565.572832
61420    gdb_61421              CC(NC(N)=O)C(C)=O       3.12931    0.952680    0.794660   1.8568   73.47 -0.2449 -0.0250  0.2199  1458.6149  0.157055 -456.413812 -456.403291 -456.402347 -456.449903  37.482 -1807.440528 -1817.724146 -1828.393054 -1679.960820
61421    gdb_61422              CC(NC(N)=O)C(N)=O       2.58014    1.142880    0.927850   3.8703   69.66 -0.2314  0.0276  0.2590  1294.6564  0.147724 -472.488055 -472.478160 -472.477216 -472.523062  36.345 -1705.424507 -1715.211765 -1725.287677 -1583.641953
61422    gdb_61423              CC(OC(C)=O)C(C)=O       2.93729    0.963210    0.854450   1.2693   73.12 -0.2497 -0.0194  0.2303  1439.5428  0.154284 -460.224954 -460.213934 -460.212990 -460.263398  36.867 -1849.805543 -1859.776661 -1870.445569 -1724.162554
61423    gdb_61424              CC(OC(C)=O)C(N)=O       2.59443    1.164430    0.940380   2.5356   69.73 -0.2482 -0.0028  0.2454  1296.1581  0.144996 -476.303116 -476.292848 -476.291904 -476.339527  35.839 -1750.248730 -1759.802555 -1769.878467 -1629.707389
61424    gdb_61425      CC(OC(N)=[NH2+])C([O-])=O       2.73680    1.202790    0.923080   6.4050   66.92 -0.2499  0.0148  0.2647  1255.2373  0.134889 -492.340622 -492.331361 -492.330417 -492.374848  34.020 -1625.179912 -1634.476457 -1643.959373 -1509.644837
61425    gdb_61426              CC(OC(N)=O)C(C)=O       2.45845    1.239640    1.030820   1.9542   69.09 -0.2419 -0.0119  0.2300  1240.2255  0.144606 -476.292978 -476.282692 -476.281748 -476.328909  36.199 -1743.887044 -1753.429573 -1763.505485 -1623.044498
61426    gdb_61427              CC(OC(N)=O)C(N)=O       3.02314    1.014290    0.862660   5.0956   65.67 -0.2473  0.0307  0.2780  1341.0035  0.134382 -492.366859 -492.356722 -492.355778 -492.403192  35.832 -1641.643865 -1650.390713 -1659.873629 -1527.430952
61427    gdb_61428              CC(=O)CN(C)C(=O)C       2.78145    1.068560    0.935940   3.2895   76.99 -0.2301 -0.0144  0.2157  1366.3262  0.167310 -440.338709 -440.327784 -440.326839 -440.376344  37.407 -1908.916891 -1919.836175 -1931.097452 -1776.028683
61428    gdb_61429              CC(=O)CN(C)C(=O)N       2.80821    1.092560    0.946120   3.4303   72.94 -0.2266 -0.0107  0.2160  1322.7574  0.156785 -456.400859 -456.390176 -456.389232 -456.437956  37.034 -1799.312404 -1809.494365 -1820.163273 -1672.463970
61429    gdb_61430              CC(=O)N(C)CC(=O)N       2.62689    1.207460    0.936780   3.0670   73.46 -0.2317  0.0135  0.2452  1284.7320  0.158352 -456.413300 -456.403088 -456.402144 -456.449108  36.095 -1807.119243 -1817.596761 -1828.265669 -1679.461950
61430    gdb_61431              CN(CC(=O)N)C(=O)N       2.71799    1.212290    0.940940   4.0722   69.56 -0.2270  0.0288  0.2557  1248.5775  0.148123 -472.476644 -472.466800 -472.465856 -472.511906  35.422 -1698.264002 -1708.083263 -1718.159175 -1576.641463
61431    gdb_61432      CN(CC([O-])=O)C(C)=[NH2+]       2.72665    1.197820    0.924760   6.5248   74.52 -0.2300  0.0066  0.2366  1287.4278  0.158561 -456.391607 -456.381825 -456.380880 -456.426992  34.711 -1793.506691 -1804.254037 -1814.922318 -1665.583961
61432    gdb_61433      CN(CC([O-])=O)C(N)=[NH2+]       2.82460    1.202910    0.933330   7.5986   70.81 -0.2275  0.0280  0.2555  1248.4773  0.147731 -472.449725 -472.440212 -472.439268 -472.484553  34.452 -1681.372087 -1691.399054 -1701.474966 -1559.477209
61433    gdb_61434      NC(=[NH2+])C(O)CC([O-])=O       3.28670    0.952200    0.782350   6.7880   66.59 -0.2548  0.0072  0.2621  1398.9251  0.135354 -492.330684 -492.321331 -492.320387 -492.365406  34.198 -1618.943727 -1628.182542 -1637.665458 -1503.719897
61434    gdb_61435      NC(=[NH2+])CC(O)C([O-])=O       3.36865    0.984540    0.795600  14.6307   68.80 -0.1802 -0.0554  0.1248  1369.7102  0.134084 -492.304440 -492.295467 -492.294522 -492.338900  33.018 -1602.475381 -1611.952649 -1621.434938 -1487.087143
61435    gdb_61436              NC(=O)CC(O)C(N)=O       2.89296    1.083140    0.831840   4.8230   65.76 -0.2546  0.0077  0.2624  1328.0196  0.135407 -492.358862 -492.349308 -492.348364 -492.394063  34.815 -1636.625676 -1645.738361 -1655.221277 -1521.702422
61436    gdb_61437      NC(CC(N)=[NH2+])C([O-])=O       3.13370    0.957390    0.782440   5.5568   69.81 -0.2419  0.0122  0.2541  1419.3407  0.148523 -472.447926 -472.438384 -472.437440 -472.483372  34.815 -1680.243199 -1690.251967 -1700.327879 -1558.736121
61437    gdb_61438              NC(CC(N)=O)C(N)=O       2.63937    1.093720    0.874980   4.0336   69.14 -0.2343  0.0132  0.2475  1329.5307  0.147836 -472.473449 -472.463351 -472.462407 -472.509302  36.394 -1696.259111 -1705.918985 -1715.994897 -1575.007429
61438    gdb_61439      NC(=O)CC([NH3+])C([O-])=O       3.21806    0.944910    0.773250   4.1093   65.21 -0.2472  0.0067  0.2539  1409.0436  0.136335 -492.353202 -492.343728 -492.342783 -492.388650  33.881 -1633.073975 -1642.236861 -1651.719150 -1518.305716
61439    gdb_61440      NC(CC([O-])=O)C(N)=[NH2+]       3.19804    0.960930    0.790120  14.8144   79.12 -0.1732 -0.0481  0.1251  1402.4412  0.146677 -472.410250 -472.400888 -472.399944 -472.445002  34.949 -1656.601170 -1666.722890 -1676.798802 -1534.658601
61440    gdb_61441      NC(=O)C([NH3+])CC([O-])=O       3.19415    0.933470    0.782050   5.3923   65.76 -0.2507  0.0034  0.2541  1404.7973  0.136120 -492.353844 -492.344369 -492.343425 -492.388943  33.970 -1633.476836 -1642.639094 -1652.122010 -1518.489576
61441    gdb_61442               CC(=O)CC(O)C1CC1       3.38470    0.855100    0.763200   3.7068   79.90 -0.2360 -0.0063  0.2297  1560.9010  0.179629 -424.232321 -424.221895 -424.220951 -424.268861  37.354 -1990.761635 -2002.883226 -2014.738126 -1850.808930
61442    gdb_61443               CC(=O)CC(O)C1CN1       4.22198    0.833300    0.750950   3.2774   76.15 -0.2373 -0.0316  0.2057  1543.9054  0.169479 -440.280322 -440.270604 -440.269660 -440.315722  35.240 -1872.278523 -1883.955210 -1895.217115 -1737.987832
61443    gdb_61444               CC(=O)CC(O)C1CO1       3.22067    0.921060    0.826220   1.4271   71.92 -0.2493 -0.0187  0.2306  1448.5037  0.156263 -460.159223 -460.149407 -460.148463 -460.195052  34.990 -1808.558749 -1819.285388 -1829.954296 -1681.274824
61444    gdb_61445               CC(CC(C)=O)C1CC1       3.16386    0.824810    0.752490   2.5207   86.43 -0.2414 -0.0081  0.2333  1638.5765  0.202899 -388.308608 -388.297925 -388.296981 -388.345250  38.635 -2174.965647 -2188.703701 -2201.744593 -2021.962010
61445    gdb_61446               CC(CC(C)=O)C1CO1       3.09765    0.854370    0.762540   2.0974   79.36 -0.2453 -0.0111  0.2341  1572.6698  0.178984 -424.231650 -424.221172 -424.220228 -424.268371  36.892 -1990.340576 -2002.429537 -2014.284437 -1850.501451
61446    gdb_61447               CC(CC(C)=O)N1CC1       2.47248    1.065110    0.912680   3.1478   83.16 -0.2321 -0.0023  0.2298  1412.5271  0.191508 -404.338555 -404.328164 -404.327220 -404.375120  37.506 -2045.153487 -2058.185594 -2070.633490 -1898.478906
61447    gdb_61448               CC(CC(N)=O)C1CC1       3.28622    0.823280    0.769990   3.3895   82.86 -0.2434  0.0352  0.2786  1585.4117  0.192749 -404.380013 -404.369425 -404.368481 -404.416831  38.276 -2071.168756 -2084.077243 -2096.525139 -1924.652934
61448    gdb_61449               CC(CC(N)=O)C1CO1       3.20774    0.855490    0.773960   2.6995   75.73 -0.2477  0.0309  0.2786  1523.9857  0.168963 -440.302899 -440.292676 -440.291732 -440.339242  36.461 -1886.445794 -1897.805589 -1909.067493 -1752.746844
61449    gdb_61450               CC(CC(N)=O)N1CC1       2.89063    1.024350    0.834030   4.7962   80.15 -0.2279  0.0466  0.2745  1420.7900  0.182023 -420.413977 -420.404143 -420.403199 -420.449586  36.442 -1943.877300 -1956.369749 -1968.224649 -1802.980194
61450    gdb_61451       CC(CC([O-])=O)C1C[NH2+]1       3.95420    0.805380    0.748320  18.4383   88.22 -0.1484 -0.0325  0.1159  1534.6953  0.168641 -440.214131 -440.204251 -440.203307 -440.249794  36.059 -1830.743075 -1842.318106 -1853.580010 -1696.617419
61451    gdb_61452               CC(NC(C)=O)C1CC1       3.47375    0.849660    0.769880   3.4755   83.95 -0.2359  0.0388  0.2747  1580.2286  0.192698 -404.377282 -404.366656 -404.365712 -404.414793  37.909 -2069.455029 -2082.339671 -2094.787567 -1923.374071
61452    gdb_61453               CC(NC(C)=O)C1CN1       2.44829    1.152530    0.884700   3.9570   80.07 -0.2318  0.0270  0.2588  1393.9439  0.181632 -420.421709 -420.411360 -420.410415 -420.457946  36.901 -1948.729200 -1960.898482 -1972.752754 -1808.226169
61453    gdb_61454               CC(NC(C)=O)C1CO1       2.54390    1.065490    0.888070   2.0574   76.56 -0.2430  0.0337  0.2767  1391.2596  0.168796 -440.303438 -440.293176 -440.292231 -440.340525  35.929 -1886.784021 -1898.119344 -1909.380620 -1753.551938
61454    gdb_61455               CC(NC(N)=O)C1CC1       3.04537    0.899280    0.807700   3.4912   79.88 -0.2400  0.0611  0.3011  1510.5298  0.182218 -420.440605 -420.430436 -420.429492 -420.476696  37.437 -1960.586610 -1972.868843 -1984.723743 -1819.991963
61455    gdb_61456               CC(NC(N)=O)C1CN1       2.99314    0.919990    0.822700   2.1096   76.33 -0.2467  0.0559  0.3026  1468.1741  0.171174 -436.480770 -436.470768 -436.469824 -436.516908  36.381 -1837.186337 -1848.684185 -1859.946089 -1702.998558
61456    gdb_61457               CC(NC(N)=O)C1CO1       2.74551    1.050750    0.879000   2.4415   72.58 -0.2458  0.0566  0.3024  1360.9281  0.158660 -456.365020 -456.355326 -456.354382 -456.400208  35.374 -1776.823109 -1787.625676 -1798.294584 -1648.776760
61457    gdb_61458               CC(OC(C)=O)C1CC1       2.93127    0.953350    0.842280   1.9797   79.80 -0.2629  0.0214  0.2843  1480.2899  0.179924 -424.261379 -424.251017 -424.250073 -424.298172  36.646 -2008.995791 -2021.157543 -2033.012443 -1869.201846
61458    gdb_61459               CC(OC(C)=O)C1CN1       2.63827    1.109380    0.909990   1.0836   75.66 -0.2451  0.0086  0.2537  1356.0111  0.169070 -440.300512 -440.290402 -440.289458 -440.336937  35.474 -1884.947930 -1896.378634 -1907.640538 -1751.300435
61459    gdb_61460               CC(OC(C)=O)C1CO1       2.78820    1.081190    0.894250   1.1638   72.38 -0.2684  0.0126  0.2810  1351.7072  0.156099 -460.180775 -460.170757 -460.169813 -460.217050  34.746 -1822.082823 -1832.682705 -1843.351613 -1695.078767
61460    gdb_61461               CC(OC(N)=O)C1CC1       3.01794    0.955970    0.849280   2.3926   76.01 -0.2633  0.0607  0.3239  1440.0092  0.169794 -440.325660 -440.315742 -440.314798 -440.361333  36.188 -1900.728526 -1912.279712 -1923.541616 -1766.609145
61461    gdb_61462               CC(OC(N)=O)C1CN1       2.72788    1.108590    0.917780   2.1283   71.90 -0.2436  0.0500  0.2936  1319.9422  0.158934 -456.364812 -456.355123 -456.354178 -456.400047  35.073 -1776.692587 -1787.498292 -1798.166573 -1648.675731
61462    gdb_61463               CC(OC(N)=O)C1CO1       2.84527    1.082260    0.908480   1.8618   68.59 -0.2659  0.0552  0.3211  1313.2969  0.145707 -476.245464 -476.235693 -476.234749 -476.281311  34.485 -1714.071581 -1723.937278 -1734.013190 -1593.176325
61463    gdb_61464        C[NH+](CC([O-])=O)C1CC1       3.15388    0.942600    0.877490   5.1239   76.00 -0.2454  0.0213  0.2667  1401.4374  0.170192 -440.294407 -440.285035 -440.284090 -440.329222  34.470 -1881.116987 -1893.010793 -1904.272069 -1746.459203
61464    gdb_61465               NC(=O)CC(O)C1CC1       3.36480    0.869170    0.735600   3.8737   76.05 -0.2334  0.0374  0.2708  1542.8310  0.170128 -440.307372 -440.297530 -440.296586 -440.343034  36.276 -1889.252641 -1900.851518 -1912.113422 -1755.126358
61465    gdb_61466               NC(=O)CC(O)C1CN1       4.34261    0.846370    0.762090   4.7101   72.70 -0.2349  0.0116  0.2465  1487.8092  0.159631 -456.353660 -456.344235 -456.343291 -456.388658  34.565 -1769.694607 -1780.665974 -1791.334882 -1641.529031
61466    gdb_61467               NC(=O)CC(O)C1CO1       4.27262    0.840500    0.756420   3.6657   68.80 -0.2377  0.0358  0.2736  1471.3597  0.147037 -476.232252 -476.223085 -476.222141 -476.266962  33.747 -1705.780933 -1716.025644 -1726.101556 -1584.172198
61467    gdb_61468       [NH3+]C(CC([O-])=O)C1CC1       3.97732    0.831320    0.743380   6.4493   75.68 -0.2452  0.0321  0.2773  1530.4397  0.171760 -440.308122 -440.299016 -440.298072 -440.342558  34.230 -1889.723273 -1901.783996 -1913.045900 -1754.827663
61468    gdb_61469       [NH3+]C(CC([O-])=O)C1CN1       3.37492    0.879990    0.744520   5.9918   72.36 -0.2505  0.0256  0.2761  1496.7271  0.160224 -456.349089 -456.340006 -456.339062 -456.383700  33.431 -1766.826263 -1778.012239 -1788.681147 -1638.417841
61469    gdb_61470       [NH3+]C(CC([O-])=O)C1CO1       3.37911    0.886160    0.745910   7.0753   68.93 -0.2501  0.0259  0.2760  1474.8544  0.147377 -476.230494 -476.221468 -476.220524 -476.265147  32.753 -1704.677772 -1715.010962 -1725.086874 -1583.033270
61470    gdb_61471                CC(CC(C)C#C)C#C       2.52325    0.887000    0.819570   0.7685   90.71 -0.2540  0.0482  0.3021  1543.8630  0.178518 -349.897041 -349.886118 -349.885174 -349.933300  40.105 -2053.722123 -2065.533097 -2077.387997 -1914.105135
61471    gdb_61472                CC(CC(C)C#N)C#C       2.57514    0.889380    0.819310   3.6679   85.41 -0.2673  0.0304  0.2976  1516.9181  0.168327 -366.005333 -365.994754 -365.993810 -366.041417  38.000 -1973.072156 -1984.209813 -1995.471717 -1839.722729
61472    gdb_61473                CC(CC(C)C#N)C#N       2.57887    0.897530    0.821810   4.4306   80.07 -0.3218  0.0156  0.3374  1483.1292  0.158125 -382.113028 -382.102816 -382.101871 -382.148895  35.908 -1892.047567 -1902.526339 -1913.194620 -1764.939344
61473    gdb_61474                CC(CC(N)C#N)C#C       2.56018    0.889350    0.826050   2.8922   82.28 -0.2670  0.0270  0.2940  1491.6916  0.157567 -382.050106 -382.039697 -382.038752 -382.085880  37.479 -1852.563445 -1862.918599 -1873.586879 -1725.396864
61474    gdb_61475                CC(CC(N)C#N)C#N       2.62927    0.889050    0.827700   4.0810   77.00 -0.2828  0.0142  0.2969  1463.8707  0.147352 -398.157748 -398.147694 -398.146750 -398.193368  35.400 -1771.505598 -1781.194337 -1791.270249 -1650.619754
61475    gdb_61476                CC(CC(O)C#C)C#C       2.64276    0.884770    0.819830   1.6724   83.83 -0.2585  0.0308  0.2893  1503.7197  0.154941 -385.820574 -385.809925 -385.808981 -385.856443  38.817 -1869.405159 -1879.610338 -1890.279246 -1742.658381
61476    gdb_61477                CC(CC(O)C#C)C#N       2.71045    0.882910    0.820670   4.8432   78.59 -0.2766  0.0191  0.2957  1477.6309  0.144693 -401.928992 -401.918680 -401.917736 -401.964747  36.728 -1788.834259 -1798.361728 -1808.437640 -1668.393319
61477    gdb_61478                CC(CC(O)C#N)C#C       2.62706    0.891460    0.824190   3.4089   78.60 -0.2747  0.0101  0.2849  1470.9912  0.144629 -401.926853 -401.916580 -401.915635 -401.962537  36.728 -1787.492017 -1797.043959 -1807.119243 -1667.006524
61478    gdb_61479                CC(CC(O)C#N)C#N       2.69549    0.889370    0.824490   4.6908   73.38 -0.3151 -0.0023  0.3128  1445.6793  0.134370 -418.033592 -418.023664 -418.022720 -418.069129  34.673 -1705.867529 -1714.746781 -1724.229697 -1591.667166
61479    gdb_61480                CC(NC(C)C#N)C#C       2.50068    0.925750    0.864960   4.4682   82.47 -0.2487  0.0198  0.2685  1457.1471  0.156672 -382.039689 -382.029274 -382.028330 -382.075645  37.446 -1846.026684 -1856.378072 -1867.046980 -1718.974309
61480    gdb_61481                CC(NC(C)C#N)C#N       2.55168    0.923490    0.865340   5.1363   77.22 -0.2685  0.0023  0.2708  1432.7259  0.146235 -398.145524 -398.135414 -398.134469 -398.181388  35.522 -1763.834928 -1773.488526 -1783.563811 -1643.102196
61481    gdb_61482                CC(OC(C)C#C)C#C       2.40631    0.973200    0.898810   1.2153   84.34 -0.2580  0.0245  0.2825  1436.0440  0.154032 -385.811934 -385.801240 -385.800296 -385.848265  38.651 -1863.983482 -1874.160423 -1884.829331 -1737.526613
61482    gdb_61483                CC(OC(C)C#N)C#C       2.13617    1.325620    0.884080   3.8008   78.26 -0.2754  0.0111  0.2865  1328.2804  0.143689 -401.919248 -401.908906 -401.907962 -401.955367  36.576 -1782.719811 -1792.228455 -1802.304367 -1662.507284
61483    gdb_61484                CC(OC(C)C#N)C#N       2.47357    0.966850    0.911640   4.8908   74.03 -0.3081 -0.0118  0.2962  1380.1320  0.133322 -418.023210 -418.013200 -418.012256 -418.059207  34.643 -1699.352730 -1708.180527 -1717.663443 -1585.441022
61484    gdb_61485                NC(CC(N)C#N)C#N       2.66229    0.910400    0.822590   4.5730   73.18 -0.2693  0.0016  0.2709  1425.1052  0.136047 -414.191445 -414.181442 -414.180498 -414.227105  35.226 -1644.046597 -1652.878159 -1662.361075 -1529.563228
61485    gdb_61486                NC(CC(O)C#C)C#N       3.27256    0.856900    0.704280   1.5692   75.94 -0.2611  0.0106  0.2717  1522.3568  0.134680 -417.971897 -417.962206 -417.961262 -418.006806  35.228 -1667.153361 -1676.181333 -1685.664249 -1552.558922
61486    gdb_61487                NC(CC(O)C#N)C#N       3.31822    0.855780    0.705430   4.6847   70.68 -0.2914 -0.0030  0.2885  1492.2298  0.124320 -434.077656 -434.068327 -434.067383 -434.112414  33.152 -1584.913914 -1593.279864 -1602.169784 -1476.602096
61487    gdb_61488                OC(CC(O)C#C)C#C       3.33598    0.859160    0.709900   2.7355   77.14 -0.2539  0.0147  0.2687  1524.9894  0.131965 -421.742793 -421.732806 -421.731862 -421.777855  36.770 -1684.263649 -1693.106506 -1702.589422 -1570.125409
61488    gdb_61489                OC(CC(O)C#N)C#C       3.37894    0.858820    0.711400   5.4087   71.96 -0.2836  0.0016  0.2853  1494.2383  0.121634 -437.849451 -437.839831 -437.838887 -437.884342  34.691 -1602.588333 -1610.772305 -1619.662225 -1494.720163
61489    gdb_61490                OC(CC(O)C#N)C#N       2.95355    1.004080    0.919070   2.5770   65.75 -0.3129 -0.0181  0.2948  1267.5018  0.111578 -453.952893 -453.943661 -453.942717 -453.987491  32.620 -1518.894947 -1526.433213 -1534.730137 -1417.220291
61490    gdb_61491                CC(CC(C)C#C)C=O       2.35479    0.877310    0.821870   2.8902   85.32 -0.2460 -0.0197  0.2263  1548.7538  0.178400 -387.074245 -387.063246 -387.062302 -387.111522  38.938 -2028.243375 -2040.006031 -2051.860931 -1889.009168
61491    gdb_61492                CC(CC(C)C#N)C=O       2.40655    0.873980    0.822440   5.0340   80.15 -0.2561 -0.0298  0.2262  1524.3846  0.168020 -403.182017 -403.171322 -403.170378 -403.219267  36.934 -1947.267104 -1958.331342 -1969.593246 -1814.393328
61492    gdb_61493                CC(CC(O)C#C)C=O       3.12993    0.764170    0.748680   3.1504   78.67 -0.2500 -0.0217  0.2282  1594.8002  0.154660 -422.996982 -422.986248 -422.985304 -423.033897  37.671 -1843.426914 -1853.578127 -1864.247035 -1717.080487
61493    gdb_61494                CC(CC(O)C#N)C=O       2.60892    0.918320    0.852550   5.0661   73.15 -0.2668 -0.0372  0.2296  1431.9939  0.144661 -439.105994 -439.095810 -439.094866 -439.141893  35.488 -1763.228754 -1772.835917 -1782.911829 -1642.622152
61494    gdb_61495                CC(CC(O)C=O)C#C       2.90608    0.856600    0.774860   2.0576   79.10 -0.2661 -0.0381  0.2280  1525.5877  0.155335 -423.005413 -422.995118 -422.994174 -423.041222  37.027 -1848.717443 -1859.144132 -1869.813040 -1721.676991
61495    gdb_61496                CC(CC(O)C=O)C#N       2.97235    0.856320    0.777600   3.3930   73.64 -0.2852 -0.0490  0.2362  1497.2279  0.145073 -439.113584 -439.103627 -439.102683 -439.149269  34.963 -1767.991547 -1777.741155 -1787.817067 -1647.250658
61496    gdb_61497                CC(CN(C)C=O)C#C       3.37012    0.806520    0.748120   3.3043   83.47 -0.2438  0.0208  0.2646  1569.4001  0.168296 -403.140300 -403.129696 -403.128751 -403.176576  37.502 -1921.089311 -1932.210653 -1943.471929 -1787.604341
61497    gdb_61498                CC(CN(C)C=O)C#N       3.37838    0.806760    0.747250   2.1165   78.16 -0.2591  0.0069  0.2660  1540.5924  0.157928 -419.247323 -419.237031 -419.236087 -419.283539  35.509 -1839.643035 -1850.070980 -1860.739888 -1712.497789
61498    gdb_61499                CC(NC(C)C#N)C=O       3.15849    0.818090    0.684500   3.6886   77.51 -0.2463 -0.0344  0.2119  1605.0873  0.156259 -419.217717 -419.207157 -419.206213 -419.254781  36.611 -1821.065003 -1831.324776 -1841.993684 -1694.451885
61499    gdb_61500                CC(OC(C)C#C)C=O       2.64129    0.915050    0.832570   2.8607   78.57 -0.2536 -0.0268  0.2268  1475.0670  0.153888 -422.994537 -422.983843 -422.982898 -423.031278  37.516 -1841.892655 -1852.068968 -1862.737249 -1715.437041
61500    gdb_61501                CC(OC(C)C#N)C=O       2.69696    0.911350    0.833880   3.4977   73.46 -0.2657 -0.0390  0.2267  1450.7162  0.143461 -439.100222 -439.089835 -439.088891 -439.136844  35.588 -1759.606772 -1769.086550 -1779.162463 -1639.453859
61501    gdb_61502                CN(CC(N)C#N)C=O       3.66511    0.809140    0.760040   1.6728   74.87 -0.2597  0.0052  0.2649  1497.5065  0.147015 -435.289958 -435.279844 -435.278900 -435.325899  35.005 -1717.792710 -1727.443171 -1737.519083 -1596.852273
61502    gdb_61503                CN(CC(O)C#C)C=O       3.71418    0.834470    0.765040   4.4037   76.81 -0.2412  0.0170  0.2582  1492.1533  0.144499 -439.064024 -439.053601 -439.052656 -439.100410  36.245 -1736.892201 -1746.349389 -1756.424674 -1616.591196
61503    gdb_61504                CN(CC(O)C#N)C=O       3.72370    0.830210    0.762920   1.4150   71.70 -0.2585 -0.0046  0.2539  1467.4771  0.134055 -455.168260 -455.158186 -455.157242 -455.204514  34.272 -1653.697058 -1662.484067 -1671.966983 -1539.690595
61504    gdb_61505                OC(CC(O)C#C)C=O       3.88313    0.808070    0.705630   2.9744   72.55 -0.2577 -0.0529  0.2049  1530.8120  0.132261 -458.927429 -458.917773 -458.916829 -458.962413  35.094 -1663.448548 -1672.498483 -1681.981399 -1549.005339
61505    gdb_61506                OC(CC(O)C#N)C=O       3.93077    0.807840    0.706420   4.6828   67.05 -0.2883 -0.0653  0.2231  1499.8663  0.121905 -475.033761 -475.024468 -475.023524 -475.068557  33.038 -1581.568664 -1589.957204 -1598.847124 -1473.384857
61506    gdb_61507                CC(CC(C)C=O)C=O       2.18204    0.925210    0.853300   1.9193   79.70 -0.2525 -0.0283  0.2242  1508.0435  0.178125 -424.254180 -424.243188 -424.242244 -424.292570  37.757 -2004.478354 -2016.244775 -2028.099675 -1865.686541
61507    gdb_61508                CC(CC(O)C=O)C=O       3.46414    0.770370    0.725620   1.7162   73.57 -0.2513 -0.0497  0.2016  1584.0748  0.155131 -460.181182 -460.170779 -460.169834 -460.218365  35.872 -1822.338219 -1832.696510 -1843.364791 -1695.903941
61508    gdb_61509                CC(CN(C)C=O)C=O       2.99950    0.831820    0.768120   3.1357   77.49 -0.2419 -0.0352  0.2067  1541.6532  0.167982 -440.318902 -440.308257 -440.307312 -440.356083  36.367 -1896.487820 -1907.582807 -1918.844083 -1763.314723
61509    gdb_61510                CC(NC(C)C=O)C=O       3.53677    0.754730    0.644200   1.5224   77.40 -0.2402 -0.0376  0.2026  1690.7010  0.166391 -440.292503 -440.281551 -440.280607 -440.330900  37.459 -1879.922210 -1890.824552 -1902.086456 -1747.512164
61510    gdb_61511                CC(OC(C)C=O)C=O       3.54068    0.785840    0.671310   1.4638   73.42 -0.2580 -0.0418  0.2162  1627.1871  0.153372 -460.171572 -460.160783 -460.159839 -460.209295  36.568 -1816.307858 -1826.423930 -1837.092838 -1690.212434
61511    gdb_61512                CN(CC(O)C=O)C=O       3.74236    0.821350    0.747190   4.4916   72.11 -0.2442 -0.0537  0.1905  1502.5303  0.144885 -476.246773 -476.236746 -476.235801 -476.282935  34.519 -1714.892991 -1724.598045 -1734.673329 -1594.195400
61512    gdb_61513                OC(CC(O)C=O)C=O       2.94936    0.867130    0.711550   1.6610   66.73 -0.2791 -0.0566  0.2225  1510.0434  0.131769 -496.103016 -496.093204 -496.092260 -496.139139  34.185 -1636.955118 -1645.906534 -1655.389450 -1522.970618
61513    gdb_61514               CC(CC1(C)CC1)C#C       2.99777    0.914800    0.816790   0.7358   91.98 -0.2535  0.0580  0.3116  1524.5476  0.203258 -351.115106 -351.104600 -351.103656 -351.150764  39.769 -2190.217253 -2204.067004 -2217.107896 -2036.852171
61514    gdb_61515               CC(CC1(C)CC1)C#N       2.77067    0.974030    0.797300   4.2082   86.62 -0.2792  0.0391  0.3182  1497.1291  0.193071 -367.224780 -367.214652 -367.213707 -367.260280  37.614 -2110.434504 -2123.632273 -2136.079542 -1963.347649
61515    gdb_61516               CC(CC1(C)CN1)C#N       2.41180    1.147730    0.943340   4.6111   82.59 -0.2450  0.0317  0.2767  1352.9591  0.181618 -383.269689 -383.259650 -383.258705 -383.305064  36.783 -1990.011134 -2002.375571 -2014.229844 -1849.223215
61516    gdb_61517               CC(CC1(C)CO1)C#C       2.41653    1.130820    0.977810   2.1545   83.95 -0.2537  0.0548  0.3085  1347.0870  0.178965 -387.043404 -387.033088 -387.032143 -387.078865  38.183 -2008.890370 -2021.081615 -2032.935887 -1868.516607
61517    gdb_61518               CC(CC1(C)CO1)C#N       2.53212    1.097120    0.933090   3.2200   78.89 -0.2739  0.0350  0.3089  1354.8821  0.168941 -403.154305 -403.144386 -403.143442 -403.189413  36.058 -1929.877574 -1941.428760 -1952.690664 -1795.659674
61518    gdb_61519               CC(CC1(O)CC1)C#C       3.27076    0.881560    0.847780   1.3436   84.81 -0.2548  0.0451  0.2999  1471.3400  0.179291 -387.042856 -387.032580 -387.031636 -387.078107  38.732 -2008.546495 -2020.762840 -2032.617740 -1868.040955
61519    gdb_61520               CC(CC1(O)CC1)C#N       3.28978    0.890880    0.857200   5.3574   79.53 -0.2541  0.0413  0.2953  1433.4494  0.168741 -403.151001 -403.140880 -403.139936 -403.186450  36.893 -1927.804284 -1939.228713 -1950.490617 -1793.800365
61520    gdb_61521               CC(NC1(C)CC1)C#N       2.73489    1.041670    0.835080   4.6409   83.58 -0.2384  0.0352  0.2736  1432.3487  0.181020 -383.264276 -383.254159 -383.253215 -383.299852  37.502 -1986.614428 -1998.929920 -2010.784820 -1845.952638
61521    gdb_61522               CC(OC1(C)CC1)C#C       2.37287    1.210550    1.025220   0.9042   84.45 -0.2452  0.0399  0.2852  1305.6992  0.178602 -387.037143 -387.026887 -387.025943 -387.072556  38.479 -2004.961536 -2017.190431 -2029.045331 -1864.557652
61522    gdb_61523               CC(OC1(C)CC1)C#N       2.40973    1.220980    1.007600   3.3180   79.62 -0.2651  0.0216  0.2867  1288.1379  0.168220 -403.145080 -403.135100 -403.134156 -403.180875  36.501 -1924.088804 -1935.601711 -1946.863615 -1790.302002
61523    gdb_61524               CC1(CC(N)C#N)CC1       3.17022    0.883940    0.859640   4.8558   82.96 -0.2565  0.0243  0.2808  1456.8598  0.181987 -383.267523 -383.257471 -383.256527 -383.302667  37.291 -1988.651950 -2001.008229 -2012.863129 -1847.719076
61524    gdb_61525               CC1(CC(N)C#N)CN1       3.21827    0.883150    0.854380   5.4654   79.35 -0.2588  0.0216  0.2804  1438.7018  0.170807 -399.308853 -399.298984 -399.298040 -399.343866  36.323 -1865.982725 -1877.564659 -1888.826563 -1731.345022
61525    gdb_61526               CC1(CC(N)C#N)CO1       2.54714    1.100130    0.939010   4.1306   75.27 -0.2615  0.0204  0.2819  1325.2592  0.158023 -419.192975 -419.183180 -419.182236 -419.227965  35.643 -1805.539176 -1816.278992 -1826.947900 -1677.624604
61526    gdb_61527               CC1(CC(O)C#C)CC1       3.25023    0.884790    0.870170   1.1835   84.94 -0.2557  0.0326  0.2883  1461.3112  0.179387 -387.040617 -387.030262 -387.029318 -387.076474  38.586 -2007.141502 -2019.308274 -2031.163174 -1867.016233
61527    gdb_61528               CC1(CC(O)C#C)CN1       3.32201    0.955560    0.843020   4.0436   81.56 -0.2437  0.0495  0.2932  1422.7845  0.169084 -403.087089 -403.077459 -403.076514 -403.121582  36.625 -1887.698929 -1899.431465 -1910.692741 -1753.095111
61528    gdb_61529               CC1(CC(O)C#C)CO1       3.21442    0.961790    0.830510   2.7810   77.91 -0.2620  0.0300  0.2920  1414.2312  0.155651 -422.967527 -422.957547 -422.956602 -423.002654  36.810 -1824.943637 -1835.567991 -1846.236272 -1697.475223
61529    gdb_61530               CC1(CC(O)C#N)CC1       3.26355    0.885990    0.869270   3.6555   79.70 -0.2796  0.0121  0.2918  1432.6924  0.169253 -403.147333 -403.137407 -403.136463 -403.182619  36.465 -1925.502581 -1937.049374 -1948.311279 -1791.396378
61530    gdb_61531               CC1(CC(O)C#N)CN1       3.34128    0.960660    0.844860   6.9271   76.33 -0.2720  0.0293  0.3014  1390.6321  0.158714 -419.195048 -419.185769 -419.184825 -419.229430  34.536 -1806.840002 -1817.903613 -1828.572521 -1678.543904
61531    gdb_61532               CC1(CC(O)C#N)CO1       3.20833    0.966280    0.834540   4.0163   72.71 -0.2789  0.0091  0.2880  1382.5827  0.145317 -439.073686 -439.064080 -439.063135 -439.108592  34.759 -1742.955193 -1752.925056 -1763.000341 -1621.725474
61532    gdb_61533               NC(CC1(O)CC1)C#N       3.49870    0.917740    0.852490   2.4066   76.55 -0.2592  0.0165  0.2757  1393.8469  0.159290 -419.197354 -419.187989 -419.187044 -419.231697  35.209 -1808.287038 -1819.296683 -1829.964964 -1679.966467
61533    gdb_61534               OC(CC1(O)CC1)C#C       3.51455    0.929600    0.863280   2.1451   77.75 -0.2529  0.0217  0.2746  1393.1790  0.156481 -422.967752 -422.958050 -422.957105 -423.002350  36.755 -1825.084826 -1835.883629 -1846.551909 -1697.284461
61534    gdb_61535               OC(CC1(O)CC1)C#N       3.53595    0.923320    0.864270   3.0015   72.62 -0.2707  0.0017  0.2725  1367.7984  0.146024 -439.073670 -439.064282 -439.063338 -439.108164  34.823 -1742.945153 -1753.051813 -1763.127725 -1621.456901
61535    gdb_61536               CC(CC1(C)CC1)C=O       2.80630    0.912710    0.796870   2.7940   86.67 -0.2435 -0.0184  0.2251  1537.3080  0.203015 -388.292913 -388.282316 -388.281372 -388.329647  38.654 -2165.116893 -2178.908913 -2191.949805 -2012.170987
61536    gdb_61537               CC(CC1(C)CO1)C=O       2.37387    1.135720    0.991220   3.9590   79.02 -0.2423 -0.0143  0.2281  1332.4235  0.178887 -424.223503 -424.213145 -424.212200 -424.259940  37.052 -1985.228260 -1997.392522 -2009.246795 -1845.210922
61537    gdb_61538               CC(CC1(O)CC1)C=O       3.15548    0.863540    0.817350   3.1210   79.70 -0.2481 -0.0221  0.2260  1494.2835  0.179110 -424.220456 -424.210085 -424.209141 -424.256799  37.598 -1983.316241 -1995.472345 -2007.327245 -1843.239917
61538    gdb_61539               CC(OC1(C)CC1)C=O       2.97797    1.004590    0.832180   2.8390   79.72 -0.2454 -0.0278  0.2177  1436.6655  0.178172 -424.217476 -424.207123 -424.206179 -424.253654  37.490 -1981.446264 -1993.613663 -2005.468563 -1841.266401
61539    gdb_61540               CC1(CC(O)C=O)CC1       3.44155    0.867630    0.829630   2.1758   80.33 -0.2598 -0.0367  0.2231  1479.6936  0.179953 -424.225596 -424.215693 -424.214749 -424.260943  36.700 -1986.541637 -1998.991415 -2010.846315 -1845.840314
61540    gdb_61541               CC1(CC(O)C=O)CN1       2.90470    1.004140    0.854120   4.2292   75.88 -0.2442 -0.0202  0.2240  1398.9620  0.168836 -440.270608 -440.260948 -440.260004 -440.305676  35.527 -1866.182901 -1877.895984 -1889.157888 -1731.683877
61541    gdb_61542               CC1(CC(O)C=O)CO1       3.58639    0.906920    0.801910   2.3862   73.08 -0.2687 -0.0401  0.2286  1434.8772  0.155928 -460.152791 -460.143105 -460.142161 -460.188019  35.084 -1804.522611 -1815.330826 -1825.999734 -1676.861553
61542    gdb_61543               CC1(CC1)CN(C)C=O       2.85509    1.001780    0.872660   3.8451   83.96 -0.2385  0.0299  0.2684  1428.3105  0.192952 -404.363166 -404.352971 -404.352027 -404.398879  37.168 -2060.597111 -2073.752210 -2086.200106 -1913.387893
61543    gdb_61544               CN(CC1(C)CN1)C=O       3.41550    0.939530    0.869610   3.6118   80.81 -0.2465  0.0262  0.2726  1408.2315  0.181716 -420.407202 -420.397208 -420.396264 -420.442497  36.198 -1939.625926 -1952.017974 -1963.872874 -1798.531783
61544    gdb_61545               CN(CC1(C)CO1)C=O       3.43296    0.954050    0.877230   3.9948   77.14 -0.2432  0.0278  0.2709  1381.0463  0.168718 -440.291655 -440.281608 -440.280664 -440.327374  35.617 -1879.390083 -1890.860320 -1902.122224 -1745.299567
61545    gdb_61546               CN(CC1(CC1)O)C=O       3.01451    1.004800    0.885710   2.7699   76.89 -0.2409  0.0255  0.2665  1375.7162  0.169189 -440.289225 -440.279280 -440.278336 -440.324682  36.054 -1877.865236 -1889.399479 -1900.661383 -1743.610313
61546    gdb_61547               OC(CC1(O)CC1)C=O       3.70740    0.890160    0.858440   1.2617   73.25 -0.2579 -0.0403  0.2176  1400.6560  0.156553 -460.151926 -460.142427 -460.141483 -460.186865  35.220 -1803.979816 -1814.905375 -1825.574283 -1676.137407
61547    gdb_61548               CC(=O)C(O)CC1CC1       3.45354    0.863880    0.741470   2.7881   79.99 -0.2582 -0.0258  0.2324  1568.7827  0.180064 -424.234879 -424.224794 -424.223850 -424.270803  36.673 -1992.366803 -2004.702375 -2016.557275 -1852.027553
61548    gdb_61549               CC(=O)C(O)CC1CN1       3.31214    0.857270    0.745420   3.5839   76.36 -0.2446 -0.0310  0.2136  1546.9207  0.168864 -440.274930 -440.264973 -440.264029 -440.310836  35.699 -1868.894994 -1880.421707 -1891.683611 -1734.921823
61549    gdb_61550               CC(=O)C(O)CC1CO1       3.35868    0.868820    0.753360   2.9163   72.88 -0.2648 -0.0294  0.2354  1513.3515  0.156156 -460.158728 -460.148870 -460.147926 -460.194596  34.925 -1808.248132 -1818.948416 -1829.617324 -1680.988679
61550    gdb_61551               CC(=O)C(O)CN1CC1       2.83186    1.012680    0.836470   3.0937   76.98 -0.2464 -0.0202  0.2262  1416.8446  0.168693 -440.270265 -440.260488 -440.259543 -440.305678  35.430 -1865.967665 -1877.607329 -1888.868606 -1731.685132
61551    gdb_61552               CC(CC1CC1)C(C)=O       3.55800    0.794760    0.739130   2.5891   86.31 -0.2371 -0.0075  0.2296  1653.1835  0.203315 -388.304984 -388.294303 -388.293359 -388.341814  38.480 -2172.691554 -2186.430864 -2199.471756 -2019.805889
61552    gdb_61553               CC(CC1CC1)C(N)=O       3.40129    0.808570    0.764580   3.4444   82.90 -0.2392  0.0374  0.2766  1594.2160  0.192998 -404.377372 -404.366719 -404.365775 -404.414548  38.155 -2069.511504 -2082.379204 -2094.827100 -1923.220331
61553    gdb_61554       CC(CC1C[NH2+]1)C([O-])=O       2.79294    1.126890    0.866480   6.7593   75.67 -0.2409  0.0361  0.2770  1352.4645  0.171063 -440.304579 -440.295409 -440.294465 -440.338990  33.982 -1887.500009 -1899.520571 -1910.782475 -1752.588711
61554    gdb_61555               CC(CC1CO1)C(C)=O       3.20542    0.813880    0.782650   1.1900   79.42 -0.2416 -0.0114  0.2302  1574.0022  0.179299 -424.228434 -424.217933 -424.216989 -424.265576  36.769 -1988.322507 -2000.397036 -2012.251936 -1848.747563
61555    gdb_61556               CC(CC1CO1)C(N)=O       3.11014    0.846070    0.793310   1.8922   75.97 -0.2432  0.0330  0.2762  1517.1312  0.169132 -440.300940 -440.290546 -440.289601 -440.338264  36.372 -1885.216504 -1896.468995 -1907.730271 -1752.133140
61556    gdb_61557               CC(CN1CC1)C(C)=O       3.60210    0.831800    0.766360   1.6709   83.35 -0.2287 -0.0096  0.2191  1583.4757  0.191628 -404.338784 -404.328299 -404.327355 -404.375343  37.408 -2045.297187 -2058.270308 -2070.718204 -1898.618841
61557    gdb_61558               CC(CN1CC1)C(N)=O       3.46151    0.843310    0.797440   2.3835   79.90 -0.2303  0.0346  0.2649  1523.9507  0.181371 -420.411253 -420.400825 -420.399881 -420.448185  37.050 -1942.167965 -1954.287674 -1966.142574 -1802.101054
61558    gdb_61559       CC([NH2+]C1CC1)C([O-])=O       3.45641    0.898970    0.754790   5.2210   75.84 -0.2389  0.0225  0.2615  1506.4826  0.170323 -440.300120 -440.290583 -440.289638 -440.335812  34.875 -1884.701946 -1896.492213 -1907.753489 -1750.594488
61559    gdb_61560               CC(OC1CC1)C(C)=O       3.32150    0.943150    0.775320   2.6509   79.79 -0.2404 -0.0123  0.2280  1500.5751  0.178660 -424.224369 -424.213984 -424.213039 -424.261190  37.198 -1985.771683 -1997.919003 -2009.773275 -1845.995309
61560    gdb_61561               CC(OC1CC1)C(N)=O       2.87565    0.991600    0.889730   2.9046   75.91 -0.2335  0.0322  0.2657  1400.4938  0.169160 -440.300318 -440.290343 -440.289399 -440.335940  36.449 -1884.826193 -1896.341611 -1907.603515 -1750.674809
61561    gdb_61562               CC(=O)N(C)CC1CC1       2.80915    1.060620    0.880570   3.4344   83.61 -0.2310  0.0340  0.2649  1423.1275  0.193095 -404.367228 -404.356830 -404.355886 -404.403780  37.069 -2063.146053 -2076.173767 -2088.621663 -1916.463314
61562    gdb_61563               CN(CC1CC1)C(=O)N       2.89577    1.067530    0.878560   3.6053   79.91 -0.2278  0.0619  0.2897  1390.6680  0.182779 -420.429861 -420.419821 -420.418876 -420.465564  36.475 -1953.844653 -1966.207835 -1978.062108 -1813.006533
61563    gdb_61564               CN(CC1CN1)C(C)=O       3.46366    0.918640    0.779750   2.8891   81.02 -0.2386  0.0295  0.2681  1507.0523  0.181780 -420.406485 -420.396228 -420.395283 -420.443370  36.139 -1939.176002 -1951.403015 -1963.257288 -1799.079598
61564    gdb_61565               CN(CC1CN1)C(N)=O       3.24391    0.978800    0.831760   3.7719   76.50 -0.2340  0.0560  0.2900  1419.1681  0.171335 -436.468338 -436.458337 -436.457393 -436.504522  35.673 -1829.385145 -1840.883620 -1852.145524 -1695.226231
61565    gdb_61566               CN(CC1CO1)C(C)=O       3.42387    0.939620    0.801130   2.0986   77.37 -0.2349  0.0320  0.2669  1463.9469  0.168969 -440.290412 -440.280226 -440.279282 -440.327055  35.454 -1878.610089 -1889.993102 -1901.255006 -1745.099391
61566    gdb_61567               CN(CC1CO1)C(N)=O       3.52706    0.946630    0.802470   2.4088   73.47 -0.2315  0.0616  0.2931  1426.8905  0.158721 -456.353470 -456.343656 -456.342712 -456.389310  34.854 -1769.575380 -1780.302646 -1790.971554 -1641.938167
61567    gdb_61568               NC(=O)C(O)CC1CC1       3.58822    0.860350    0.751340   3.9515   76.06 -0.2526  0.0187  0.2713  1531.8602  0.169757 -440.306896 -440.296916 -440.295972 -440.342774  36.380 -1888.953947 -1900.466227 -1911.728131 -1754.963205
61568    gdb_61569               NC(=O)C(O)CC1CN1       2.81654    1.094470    0.846600   3.1843   72.06 -0.2585  0.0170  0.2755  1349.8312  0.159761 -456.349200 -456.339985 -456.339041 -456.383569  34.530 -1766.895917 -1777.999061 -1788.667969 -1638.335638
61569    gdb_61570               NC(=O)C(O)CC1CO1       3.48221    0.864880    0.762490   3.5238   69.00 -0.2609  0.0145  0.2754  1480.2730  0.146039 -476.231023 -476.221403 -476.220458 -476.266555  34.506 -1705.009724 -1714.970174 -1725.045459 -1583.916802
61570    gdb_61571               NC(=O)C(O)CN1CC1       3.06950    1.022600    0.842030   4.4401   73.22 -0.2528  0.0273  0.2801  1376.1330  0.159335 -456.347572 -456.338460 -456.337516 -456.381863  34.135 -1765.874332 -1777.042110 -1787.711018 -1637.265107
61571    gdb_61572       [NH3+]C(CC1CC1)C([O-])=O       3.64902    0.844640    0.718820   5.0737   74.96 -0.2487  0.0188  0.2674  1559.6746  0.171161 -440.306730 -440.297265 -440.296321 -440.342002  34.800 -1888.849781 -1900.685228 -1911.947132 -1754.478768
61572    gdb_61573       [NH3+]C(CC1CN1)C([O-])=O       3.44507    0.855060    0.744140   3.9034   71.68 -0.2518  0.0142  0.2661  1515.8598  0.160079 -456.347035 -456.337748 -456.336804 -456.382317  33.735 -1765.537360 -1776.595323 -1787.264231 -1637.549996
61573    gdb_61574       [NH3+]C(CC1CO1)C([O-])=O       3.43201    0.952270    0.823320   3.8892   67.47 -0.2547  0.0157  0.2704  1375.7386  0.147781 -476.230008 -476.221067 -476.220123 -476.264501  32.664 -1704.372802 -1714.759331 -1724.835243 -1582.627899
61574    gdb_61575       [NH3+]C(CN1CC1)C([O-])=O       3.45543    0.881910    0.788780   4.7809   72.68 -0.2497  0.0230  0.2726  1467.4151  0.160006 -456.343083 -456.333985 -456.333041 -456.377816  33.301 -1763.057444 -1774.234007 -1784.902915 -1634.725578
61575    gdb_61576       OC(CC1C[NH2+]1)C([O-])=O       2.88868    1.153420    0.887460   6.2963   68.44 -0.2605  0.0222  0.2826  1284.2261  0.147831 -476.235742 -476.227197 -476.226253 -476.269393  31.956 -1707.970939 -1718.605961 -1728.681873 -1585.697673
61576    gdb_61577                CC(CC1CC1)C1CC1       3.76946    0.777230    0.684560   0.0508   93.28 -0.2619  0.0938  0.3557  1742.7614  0.228500 -352.335083 -352.324972 -352.324028 -352.370665  38.347 -2327.912180 -2343.786903 -2358.013787 -2161.128446
61577    gdb_61578                CC(CC1CC1)C1CO1       3.75982    0.792030    0.693770   1.6759   86.17 -0.2609  0.0924  0.3533  1678.9889  0.204582 -388.258143 -388.248236 -388.247292 -388.293731  36.621 -2143.298405 -2157.523407 -2170.564299 -1989.633374
61578    gdb_61579                CC(CC1CC1)N1CC1       3.11443    0.873340    0.790190   1.1486   90.40 -0.2232  0.0862  0.3095  1594.4829  0.216833 -368.367325 -368.357410 -368.356466 -368.403016  37.345 -2199.540154 -2214.648688 -2228.282576 -2039.202192
61579    gdb_61580                CC(CC1CO1)C1CC1       3.12262    0.845380    0.747960   1.6887   86.22 -0.2618  0.0889  0.3507  1616.6085  0.204589 -388.258499 -388.248606 -388.247662 -388.294280  36.583 -2143.521798 -2157.755585 -2170.796477 -1989.977876
61580    gdb_61581                CC(CC1CO1)C1CO1       3.10224    0.868940    0.763620   2.2298   79.18 -0.2629  0.0816  0.3445  1550.1736  0.180667 -424.181034 -424.171360 -424.170416 -424.216710  34.851 -1958.578581 -1971.172059 -1983.026959 -1818.083708
61581    gdb_61582                CC(CC1CO1)N1CC1       3.18265    0.870020    0.783930   2.7057   82.85 -0.2291  0.0804  0.3095  1548.4361  0.193068 -404.289812 -404.280185 -404.279241 -404.325185  35.552 -2014.566816 -2028.078340 -2040.526236 -1867.144244
61582    gdb_61583                CC(CN1CC1)C1CC1       3.80605    0.815370    0.712170   1.0173   90.37 -0.2292  0.0927  0.3219  1666.5069  0.216860 -368.369056 -368.359157 -368.358213 -368.404370  37.237 -2200.626372 -2215.744947 -2229.378835 -2040.051839
61583    gdb_61584                CC(CN1CC1)C1CO1       3.79251    0.831840    0.722240   1.9241   83.27 -0.2329  0.0877  0.3206  1603.7352  0.192898 -404.291767 -404.282064 -404.281120 -404.327133  35.520 -2015.793596 -2029.257429 -2041.705326 -1868.366632
61584    gdb_61585                CC(CN1CC1)N1CC1       4.27984    0.811780    0.761030   1.4026   87.00 -0.2232  0.0862  0.3095  1591.2911  0.205293 -384.399398 -384.389752 -384.388807 -384.434518  36.199 -2071.062079 -2085.450233 -2098.490497 -1916.743183
61585    gdb_61586                CC(OC1CC1)C1CC1       2.98942    1.009160    0.850280   1.0829   86.46 -0.2372  0.0858  0.3231  1467.4367  0.204339 -388.255362 -388.245584 -388.244640 -388.290721  36.857 -2141.553303 -2155.859253 -2168.900145 -1987.744572
61586    gdb_61587                CC(OC1CC1)C1CN1       3.02068    1.022760    0.857310   2.5836   82.69 -0.2356  0.0803  0.3160  1432.2680  0.193456 -404.296342 -404.286750 -404.285806 -404.331574  35.742 -2018.664450 -2032.197937 -2044.645833 -1871.153399
61587    gdb_61588                CC(OC1CC1)C1CO1       3.17315    0.999660    0.852790   2.3250   79.35 -0.2402  0.0826  0.3229  1423.1974  0.180415 -424.175516 -424.165993 -424.165049 -424.210860  35.032 -1955.115986 -1967.804218 -1979.659118 -1814.412781
61588    gdb_61589                OC(CC1CC1)C1CC1       4.31061    0.777270    0.740660   1.3536   85.94 -0.2588  0.0663  0.3251  1642.8025  0.205025 -388.260802 -388.250914 -388.249970 -388.296372  37.078 -2144.966952 -2159.203876 -2172.244768 -1991.290625
61589    gdb_61590                OC(CC1CC1)C1CN1       4.40697    0.795360    0.755140   3.1953   82.25 -0.2334  0.0760  0.3094  1584.1966  0.194446 -404.304300 -404.294757 -404.293813 -404.339212  35.790 -2023.658167 -2037.222401 -2049.670297 -1875.946313
61590    gdb_61591                OC(CC1CC1)C1CO1       3.35114    0.899760    0.805820   1.7270   78.32 -0.2574  0.0776  0.3350  1491.2440  0.181480 -424.181739 -424.172224 -424.171280 -424.217133  35.085 -1959.020975 -1971.714227 -1983.569127 -1818.349145
61591    gdb_61592                OC(CC1CO1)C1CC1       4.51602    0.749760    0.725980   2.7716   79.33 -0.2613  0.0636  0.3249  1631.4843  0.181220 -424.184255 -424.174725 -424.173781 -424.219494  35.219 -1960.599787 -1973.283627 -1985.138527 -1819.830693
61592    gdb_61593                OC(CC1CO1)C1CN1       3.37397    0.839820    0.751670   2.0718   75.61 -0.2477  0.0603  0.3080  1550.9342  0.169854 -440.223509 -440.213976 -440.213032 -440.259014  34.414 -1836.627854 -1848.420631 -1859.682535 -1702.403052
61593    gdb_61594                OC(CC1CO1)C1CO1       3.32809    0.850860    0.757200   2.8452   72.17 -0.2617  0.0592  0.3209  1524.4554  0.157051 -460.104916 -460.095492 -460.094547 -460.140382  33.649 -1774.480618 -1785.453240 -1796.121521 -1646.968907
61594    gdb_61595                OC(CN1CC1)C1CC1       4.48579    0.807240    0.759620   2.0520   83.17 -0.2311  0.0629  0.2940  1580.2664  0.193438 -404.294078 -404.284512 -404.283568 -404.329151  35.873 -2017.243770 -2030.793572 -2043.241468 -1869.632945
61595    gdb_61596                OC(CN1CC1)C1CN1       2.49497    1.083940    0.858190   1.8503   79.63 -0.2343  0.0674  0.3017  1412.0383  0.182201 -420.333180 -420.323628 -420.322684 -420.368430  35.051 -1893.176455 -1905.845862 -1917.700762 -1752.054074
61596    gdb_61597                OC(CN1CC1)C1CO1       3.42179    0.936730    0.827600   1.9608   75.49 -0.2388  0.0766  0.3154  1434.6904  0.169742 -440.215340 -440.206007 -440.205062 -440.250775  33.981 -1831.501733 -1843.420012 -1854.681288 -1697.233005
61597    gdb_61598                 CC(CC1CC1C)C#C       3.16396    0.815150    0.703630   0.8321   92.34 -0.2534  0.0588  0.3122  1681.3639  0.203339 -351.116536 -351.105879 -351.104935 -351.152606  39.545 -2191.114591 -2204.869588 -2217.910480 -2038.008042
61598    gdb_61599                 CC(CC1CC1C)C#N       3.19199    0.813770    0.704290   4.2610   87.02 -0.2791  0.0400  0.3191  1651.1776  0.193192 -367.225824 -367.215537 -367.214593 -367.261717  37.421 -2111.089623 -2124.187618 -2136.635515 -1964.249380
61599    gdb_61600                 CC(CC1CC1O)C#C       3.22537    0.828870    0.717250   2.0469   85.12 -0.2526  0.0595  0.3121  1605.9917  0.179763 -387.038796 -387.028484 -387.027539 -387.074507  38.252 -2005.998808 -2018.192563 -2030.046836 -1865.781922
61600    gdb_61601                 CC(CC1CC1O)C#N       3.25707    0.827940    0.718400   5.4551   79.81 -0.2666  0.0411  0.3077  1575.1552  0.169572 -403.148140 -403.138190 -403.137246 -403.183705  36.134 -1926.008981 -1937.540714 -1948.802618 -1792.077853
61601    gdb_61602                 CC(CC1CN1C)C#C       2.94738    0.866830    0.799590   0.6795   89.06 -0.2250  0.0530  0.2780  1552.4483  0.191708 -367.147540 -367.137135 -367.136191 -367.183400  38.467 -2061.965709 -2074.989658 -2087.437554 -1915.104757
61602    gdb_61603                 CC(CC1CN1C)C#N       2.94683    0.871520    0.799650   3.1048   83.80 -0.2361  0.0338  0.2699  1522.4654  0.181513 -383.256312 -383.246261 -383.245316 -383.292084  36.366 -1981.616946 -1993.973853 -2005.828126 -1841.078148
61603    gdb_61604                 CC(CC1NC1C)C#N       3.38311    0.802130    0.715460   4.8270   83.95 -0.2579  0.0406  0.2985  1624.0099  0.181866 -383.269841 -383.259648 -383.258704 -383.306067  36.591 -1990.106515 -2002.374316 -2014.229216 -1849.852606
61604    gdb_61605                 CC(CC1OC1C)C#C       3.44813    0.812000    0.725690   1.5977   85.49 -0.2591  0.0565  0.3156  1618.0319  0.179269 -387.044907 -387.034489 -387.033545 -387.080867  37.942 -2009.833516 -2021.960755 -2033.815655 -1869.772880
61605    gdb_61606                 CC(CC1OC1C)C#N       3.48831    0.810530    0.729270   3.8288   80.22 -0.2759  0.0374  0.3133  1584.6935  0.169063 -403.153767 -403.143699 -403.142755 -403.189651  35.840 -1929.539974 -1940.997661 -1952.259565 -1795.809021
61606    gdb_61607                 CC(CN1CC1C)C#C       3.18540    0.863780    0.727800   1.3918   89.36 -0.2272  0.0597  0.2869  1611.3082  0.191537 -367.151917 -367.141475 -367.140531 -367.187658  38.574 -2064.712315 -2077.713047 -2090.160943 -1917.776691
61607    gdb_61608                 CC(CN1CC1C)C#N       3.21927    0.861470    0.726820   4.2595   84.12 -0.2410  0.0407  0.2817  1583.9065  0.181310 -383.261048 -383.250955 -383.250010 -383.296680  36.485 -1984.588829 -1996.919381 -2008.773653 -1843.962179
61608    gdb_61609                 CC(NC1CC1C)C#N       3.17143    0.856960    0.750800   4.4645   84.12 -0.2257  0.0304  0.2560  1570.3051  0.181324 -383.259834 -383.249624 -383.248680 -383.295743  37.185 -1983.827033 -1996.084166 -2007.939066 -1843.374203
61609    gdb_61610                 CC(NC1CC1O)C#N       3.25523    0.874630    0.780900   5.8104   77.05 -0.2235  0.0324  0.2559  1484.2649  0.157931 -419.182899 -419.173118 -419.172174 -419.218190  35.764 -1799.216395 -1809.964997 -1820.633905 -1671.490703
61610    gdb_61611                 CC(OC1CC1C)C#C       3.10668    0.915820    0.786450   1.1968   85.97 -0.2399  0.0382  0.2781  1527.4927  0.178917 -387.032320 -387.021971 -387.021027 -387.068257  38.058 -2001.935060 -2014.105597 -2025.960497 -1861.859991
61611    gdb_61612                 CC(OC1CC1C)C#N       2.95808    0.964430    0.821510   3.4056   80.49 -0.2672  0.0200  0.2871  1465.7122  0.168672 -403.143717 -403.133676 -403.132732 -403.179402  36.015 -1923.233509 -1934.708138 -1945.970042 -1789.377682
61612    gdb_61613                 CC(OC1CC1O)C#C       2.45154    1.305540    0.962510   2.4661   77.93 -0.2377  0.0223  0.2600  1265.4913  0.155661 -422.957897 -422.948110 -422.947166 -422.992574  36.428 -1818.900725 -1829.646189 -1840.315097 -1691.149933
61613    gdb_61614                 CC(OC1CC1O)C#N       2.51652    1.236830    0.954850   4.3447   72.88 -0.2432  0.0086  0.2518  1265.7627  0.144691 -439.061504 -439.051698 -439.050754 -439.097019  34.949 -1735.310879 -1745.155240 -1755.231152 -1614.463313
61614    gdb_61615                 CC1CC1CC(N)C#N       3.26312    0.819120    0.712760   4.9302   83.41 -0.2565  0.0273  0.2837  1615.7839  0.182392 -383.266208 -383.256095 -383.255151 -383.301726  36.930 -1987.826775 -2000.144777 -2011.999677 -1847.128590
61615    gdb_61616                 CC1CC1CC(O)C#C       3.32590    0.820180    0.718500   1.3182   85.27 -0.2559  0.0348  0.2907  1622.0655  0.179763 -387.038675 -387.028260 -387.027316 -387.074702  38.260 -2005.922880 -2018.052001 -2029.906901 -1865.904287
61616    gdb_61617                 CC1CC1CC(O)C#N       3.33948    0.819420    0.716510   3.7061   80.08 -0.2780  0.0144  0.2923  1595.1396  0.169444 -403.145525 -403.135465 -403.134521 -403.181449  36.214 -1924.368045 -1935.830752 -1947.092656 -1790.662192
61617    gdb_61618                 CC1CN1CC(N)C#N       3.28729    0.863830    0.729970   5.1518   80.54 -0.2434  0.0275  0.2709  1556.6248  0.170523 -399.301571 -399.291662 -399.290718 -399.337055  35.928 -1861.413205 -1872.970038 -1884.231942 -1727.071058
61618    gdb_61619                 CC1CN1CC(O)C#C       3.42517    0.861050    0.746880   2.2758   82.44 -0.2254  0.0332  0.2586  1550.9908  0.167926 -403.073666 -403.063476 -403.062532 -403.109142  37.309 -1879.275876 -1890.657007 -1901.918911 -1745.288899
61619    gdb_61620                 CC1CN1CC(O)C#N       3.44543    0.858160    0.743660   3.9287   77.33 -0.2410  0.0125  0.2536  1526.8382  0.157573 -419.180009 -419.170189 -419.169245 -419.215341  35.263 -1797.402894 -1808.127023 -1818.795931 -1669.702930
61620    gdb_61621                 CC1NC1CC(N)C#N       3.55517    0.812490    0.757880   5.6435   80.34 -0.2441  0.0332  0.2772  1550.6503  0.171456 -399.311310 -399.301468 -399.300523 -399.346659  35.820 -1867.524515 -1879.123391 -1890.384668 -1733.097654
61621    gdb_61622                 CC1NC1CC(O)C#C       3.55125    0.884650    0.872500   3.7289   81.74 -0.2426  0.0498  0.2923  1430.1721  0.169785 -403.085900 -403.076318 -403.075374 -403.120632  36.093 -1886.952821 -1898.715477 -1909.977381 -1752.498978
61622    gdb_61623                 CC1NC1CC(O)C#N       3.56854    0.881250    0.873130   6.7209   76.52 -0.2682  0.0297  0.2979  1403.4528  0.159393 -419.193772 -419.184531 -419.183587 -419.228475  34.023 -1806.039300 -1817.126757 -1827.795665 -1677.944633
61623    gdb_61624                 CC1OC1CC(N)C#N       3.48391    0.824730    0.722200   2.7692   76.94 -0.2662  0.0266  0.2928  1565.8211  0.158032 -419.194851 -419.184844 -419.183900 -419.230638  35.473 -1806.716383 -1817.323167 -1827.992075 -1679.301935
61624    gdb_61625                 CC1OC1CC(O)C#C       3.11709    0.830020    0.751680   1.4312   77.87 -0.2561  0.0256  0.2818  1554.7783  0.155641 -422.966612 -422.956434 -422.955489 -423.002665  36.670 -1824.369466 -1834.869574 -1845.537854 -1697.482126
61625    gdb_61626                 CC1OC1CC(O)C#N       3.66633    0.885150    0.872770   5.4802   72.73 -0.2841  0.0205  0.3047  1383.3379  0.146495 -439.074946 -439.065744 -439.064800 -439.109493  33.579 -1743.745855 -1753.969231 -1764.045143 -1622.290860
61626    gdb_61627                 CN1CC1CC(N)C#N       3.01513    0.873030    0.785810   1.9344   80.62 -0.2317  0.0243  0.2560  1510.5250  0.170745 -399.299624 -399.289735 -399.288791 -399.335017  35.864 -1860.191445 -1871.760828 -1883.022732 -1725.792195
61627    gdb_61628                 CN1CC1CC(O)C#C       3.12532    0.857980    0.787000   2.3735   82.10 -0.2242  0.0287  0.2529  1523.5862  0.168115 -403.070482 -403.060353 -403.059408 -403.105980  37.184 -1877.277887 -1888.697296 -1899.958573 -1743.304716
61628    gdb_61629                 CN1CC1CC(O)C#N       3.11746    0.861520    0.789190   2.8165   76.96 -0.2367  0.0077  0.2444  1492.5533  0.157800 -419.176556 -419.166803 -419.165858 -419.211867  35.126 -1795.236106 -1806.002277 -1816.670558 -1667.522964
61629    gdb_61630                 NC(CC1CC1O)C#N       3.00967    0.890110    0.813350   4.1184   76.67 -0.2641  0.0342  0.2983  1460.8210  0.159018 -419.193548 -419.183771 -419.182827 -419.228959  35.561 -1805.898738 -1816.649850 -1827.318758 -1678.248348
61630    gdb_61631                 OC(CC1CC1O)C#C       3.09906    0.870820    0.800530   2.0172   78.24 -0.2526  0.0375  0.2901  1486.9765  0.156344 -422.963682 -422.953658 -422.952714 -422.999175  36.926 -1822.530865 -1833.127609 -1843.796517 -1695.292120
61631    gdb_61632                 OC(CC1CC1O)C#N       3.09650    0.883280    0.816790   4.8278   72.98 -0.2694  0.0174  0.2868  1440.7178  0.146107 -439.070786 -439.061156 -439.060211 -439.106086  34.811 -1741.135417 -1751.090220 -1761.165504 -1620.152937
61632    gdb_61633                 CC(CC1CC1C)C=O       3.16066    0.774220    0.677560   2.8832   87.27 -0.2430 -0.0175  0.2255  1723.3741  0.203249 -388.294309 -388.283593 -388.282648 -388.331297  38.373 -2165.992896 -2179.710242 -2192.750507 -2013.206377
61633    gdb_61634                 CC(CC1CC1O)C=O       3.25535    0.782980    0.689910   4.1362   80.03 -0.2414 -0.0157  0.2257  1647.2441  0.179746 -424.216759 -424.206420 -424.205476 -424.253219  37.051 -1980.996340 -1993.172524 -2005.027424 -1840.993434
61634    gdb_61635                 CC(CC1CN1C)C=O       2.61455    0.916680    0.826950   1.4238   83.36 -0.2250 -0.0231  0.2019  1514.4325  0.191505 -404.327196 -404.316805 -404.315861 -404.363614  37.226 -2038.025613 -2051.057720 -2063.505616 -1891.258788
61635    gdb_61636                 CC(CC1OC1C)C=O       3.02693    0.855250    0.748010   1.3218   79.96 -0.2510 -0.0215  0.2295  1576.6236  0.179078 -424.224988 -424.214582 -424.213638 -424.261692  36.697 -1986.160111 -1998.294253 -2010.149153 -1846.310318
61636    gdb_61637                 CC(CN1CC1C)C=O       2.80274    0.924900    0.748530   2.0249   83.63 -0.2257 -0.0191  0.2066  1567.7357  0.191331 -404.330976 -404.320539 -404.319595 -404.367317  37.350 -2040.397597 -2053.400838 -2065.848734 -1893.582454
61637    gdb_61638                 CC(OC1CC1C)C=O       3.51534    0.832680    0.745940   2.7016   80.11 -0.2494 -0.0277  0.2218  1578.6194  0.178652 -424.214707 -424.204297 -424.203352 -424.251226  37.002 -1979.708691 -1991.840323 -2003.694595 -1839.742809
61638    gdb_61639                 CC(OC1CC1O)C=O       3.16336    0.935430    0.815400   2.4408   72.71 -0.2394 -0.0353  0.2042  1433.4791  0.155173 -460.134832 -460.124841 -460.123896 -460.170805  35.643 -1793.253177 -1803.870002 -1814.538282 -1666.059613
61639    gdb_61640                 CC1CC1CC(O)C=O       3.65449    0.775060    0.718000   2.2345   80.61 -0.2596 -0.0366  0.2230  1632.4054  0.180160 -424.223526 -424.213502 -424.212558 -424.259299  36.460 -1985.242693 -1997.616543 -2009.471443 -1844.808689
61640    gdb_61641                 CC1CC1CN(C)C=O       3.94824    0.756120    0.701930   4.1240   85.08 -0.2374  0.0340  0.2715  1675.7520  0.193188 -404.362763 -404.352446 -404.351502 -404.398954  36.893 -2060.344225 -2073.422768 -2085.870664 -1913.434956
61641    gdb_61642                 CC1CN1CC(O)C=O       3.53789    0.789900    0.748760   3.0634   77.01 -0.2353 -0.0312  0.2041  1585.6391  0.168534 -440.259352 -440.249532 -440.248588 -440.294831  35.456 -1859.119659 -1870.732341 -1881.994245 -1724.878541
61642    gdb_61643                 CC1NC1CC(O)C=O       3.56610    0.778240    0.730710   1.7513   77.02 -0.2490 -0.0381  0.2110  1596.7031  0.168923 -440.268221 -440.258330 -440.257386 -440.303967  35.614 -1864.685037 -1876.253165 -1887.515069 -1730.611464
61643    gdb_61644                 CC1NC1CN(C)C=O       4.13619    0.756020    0.714320   4.2851   81.94 -0.2347  0.0336  0.2683  1642.6300  0.181814 -420.406849 -420.396579 -420.395634 -420.443418  36.108 -1939.404416 -1951.623271 -1963.477544 -1799.109719
61644    gdb_61645                 CC1OC1CC(O)C=O       3.67151    0.770580    0.722840   2.4134   73.18 -0.2616 -0.0435  0.2181  1587.5940  0.155999 -460.151063 -460.141218 -460.140273 -460.187009  34.926 -1803.438276 -1814.146717 -1824.814997 -1676.227769
61645    gdb_61646                 CC1OC1CN(C)C=O       4.32757    0.762540    0.721050   4.4358   78.41 -0.2423  0.0294  0.2716  1610.1851  0.168898 -440.289923 -440.279745 -440.278801 -440.326292  35.412 -1878.303237 -1889.691270 -1900.953174 -1744.620602
61646    gdb_61647                 CN(CC1CC1O)C=O       3.25240    0.848750    0.789020   4.2401   77.22 -0.2370  0.0357  0.2727  1507.6967  0.169707 -440.285748 -440.275788 -440.274843 -440.321774  35.505 -1875.683387 -1887.208217 -1898.469494 -1741.785516
61647    gdb_61648                 CN(CC1CN1C)C=O       3.77341    0.848530    0.745960   3.8498   81.88 -0.2364  0.0293  0.2657  1544.1685  0.181494 -420.392836 -420.382830 -420.381886 -420.428435  35.832 -1930.611132 -1942.995650 -1954.850550 -1789.707751
61648    gdb_61649                 CN1CC1CC(O)C=O       3.66287    0.795480    0.750140   2.6134   77.29 -0.2280 -0.0411  0.1868  1562.2053  0.168413 -440.254675 -440.244851 -440.243907 -440.290238  35.452 -1856.184800 -1867.794971 -1879.056875 -1721.996393
61649    gdb_61650                 OC(CC1CC1O)C=O       3.58489    0.813040    0.762500   3.3142   73.34 -0.2570 -0.0321  0.2249  1520.2740  0.156789 -460.148560 -460.138875 -460.137931 -460.183984  35.137 -1801.867621 -1812.676463 -1823.345371 -1674.329554
61650    gdb_61651                 CC(CC1CCC1)C#C       3.98171    0.774930    0.681720   0.7745   92.46 -0.2553  0.0576  0.3129  1698.5470  0.204425 -351.116946 -351.106823 -351.105879 -351.152603  37.860 -2191.371870 -2205.461957 -2218.502849 -2038.006160
61651    gdb_61652                 CC(CC1CCC1)C#N       4.00307    0.774980    0.681410   4.2336   87.11 -0.2991  0.0388  0.3379  1667.6128  0.194282 -367.226248 -367.216495 -367.215551 -367.261689  35.738 -2111.355687 -2124.788772 -2137.236668 -1964.231809
61652    gdb_61653                 CC(CC1CCO1)C#C       3.59416    0.814390    0.762620   1.8718   85.24 -0.2459  0.0567  0.3026  1579.1664  0.180774 -387.041613 -387.031662 -387.030718 -387.077498  36.080 -2007.766501 -2020.186787 -2032.041687 -1867.658802
61653    gdb_61654                 CC(CC1CCO1)C#N       3.58890    0.820160    0.768800   4.6913   79.90 -0.2593  0.0382  0.2975  1541.5921  0.170623 -403.150928 -403.141336 -403.140392 -403.186714  33.948 -1927.758476 -1939.514857 -1950.776761 -1793.966027
61654    gdb_61655                 CC(CC1COC1)C#C       4.04804    0.779940    0.693010   1.4398   84.43 -0.2456  0.0504  0.2961  1627.7818  0.180774 -387.034834 -387.024928 -387.023984 -387.070411  35.969 -2003.512618 -2015.961141 -2027.816041 -1863.211645
61655    gdb_61656                 CC(CC1COC1)C#N       4.07789    0.779140    0.691740   2.8474   79.19 -0.2557  0.0311  0.2868  1598.5180  0.170578 -403.143229 -403.133679 -403.132735 -403.178654  33.877 -1922.927284 -1934.710021 -1945.971925 -1788.908305
61656    gdb_61657                 CC(CN1CCC1)C#N       3.90423    0.788270    0.750180   4.3651   84.50 -0.2298  0.0397  0.2695  1585.9340  0.182717 -383.264794 -383.255214 -383.254269 -383.299963  34.629 -1986.939478 -1999.591941 -2011.446214 -1846.022291
61657    gdb_61658                 CC(NC1CCC1)C#N       4.00501    0.806720    0.703040   4.4302   84.39 -0.2347  0.0301  0.2648  1613.9479  0.182631 -383.264945 -383.255324 -383.254380 -383.300204  35.391 -1987.034231 -1999.660967 -2011.515868 -1846.173521
61658    gdb_61659                 CC(NC1COC1)C#N       4.10567    0.805930    0.707900   2.9607   76.51 -0.2476  0.0213  0.2688  1554.5065  0.158718 -419.181203 -419.171724 -419.170779 -419.216654  33.603 -1798.152140 -1809.090249 -1819.758530 -1670.526849
61659    gdb_61660                 CC(OC1CCC1)C#C       3.97355    0.845590    0.729850   1.2663   86.24 -0.2480  0.0396  0.2876  1583.1273  0.180082 -387.036813 -387.026979 -387.026034 -387.072439  36.398 -2004.754458 -2017.248162 -2029.102435 -1864.484234
61660    gdb_61661                 CC(OC1CCC1)C#N       3.03444    0.940290    0.833430   3.4091   80.24 -0.2730  0.0209  0.2939  1465.5978  0.169930 -403.147732 -403.138213 -403.137269 -403.183081  34.366 -1925.752957 -1937.555147 -1948.817051 -1791.686287
61661    gdb_61662                 CC(OC1COC1)C#C       4.06920    0.845190    0.737010   2.1988   78.35 -0.2489  0.0310  0.2799  1522.9293  0.156247 -422.952498 -422.942848 -422.941904 -422.988031  34.585 -1815.512804 -1826.344237 -1837.013145 -1688.299159
61662    gdb_61663                 CC(OC1COC1)C#N       4.07630    0.845500    0.735620   3.6012   73.15 -0.2603  0.0099  0.2702  1495.7903  0.145881 -439.058325 -439.048988 -439.048044 -439.093892  32.589 -1733.316027 -1743.454690 -1753.530602 -1612.501092
61663    gdb_61664                 NC(CC1CCC1)C#N       4.19872    0.778250    0.689110   2.9417   83.99 -0.2670  0.0293  0.2963  1635.0266  0.183506 -383.269789 -383.260194 -383.259250 -383.305003  35.217 -1990.073885 -2002.716936 -2014.571836 -1849.184937
61664    gdb_61665                 NC(CC1CCO1)C#N       3.69287    0.815340    0.771040   3.5842   76.70 -0.2525  0.0280  0.2805  1521.5396  0.159817 -419.194503 -419.185071 -419.184127 -419.229920  33.481 -1806.498010 -1817.465612 -1828.134520 -1678.851384
61665    gdb_61666                 NC(CC1COC1)C#N       4.30830    0.783460    0.698810   1.7175   76.19 -0.2482  0.0209  0.2692  1565.7783  0.159864 -419.187700 -419.178323 -419.177379 -419.222831  33.353 -1802.229066 -1813.231181 -1823.900089 -1674.402972
61666    gdb_61667                 NC(CN1CCC1)C#N       4.12558    0.786780    0.753070   5.0461   81.02 -0.2368  0.0262  0.2630  1557.5711  0.171898 -399.305917 -399.296492 -399.295548 -399.340900  34.083 -1864.140359 -1876.000906 -1887.262810 -1729.483830
61667    gdb_61668                 OC(CC1CCC1)C#C       4.26803    0.788360    0.701060   1.2191   85.43 -0.2614  0.0336  0.2950  1627.6449  0.180877 -387.040950 -387.031126 -387.030182 -387.076195  36.540 -2007.350463 -2019.850442 -2031.705342 -1866.841158
61668    gdb_61669                 OC(CC1CCC1)C#N       4.28368    0.787120    0.699330   3.5597   80.20 -0.2922  0.0131  0.3053  1599.7890  0.170589 -403.147675 -403.138211 -403.137266 -403.182730  34.495 -1925.717189 -1937.553892 -1948.815168 -1791.466031
61669    gdb_61670                 OC(CC1CCO1)C#C       3.88081    0.804920    0.764230   2.7136   78.19 -0.2442  0.0316  0.2758  1539.3559  0.157158 -422.964721 -422.955047 -422.954103 -423.000183  34.824 -1823.182846 -1833.999219 -1844.668127 -1695.924649
61670    gdb_61671                 OC(CC1CCO1)C#N       3.84644    0.811070    0.769900   4.4729   73.01 -0.2586  0.0109  0.2696  1502.9209  0.146938 -439.071199 -439.061930 -439.060985 -439.106402  32.711 -1741.394578 -1751.575912 -1761.651196 -1620.351230
61671    gdb_61672                 OC(CC1COC1)C#C       4.35333    0.794510    0.712830   2.3299   77.57 -0.2419  0.0250  0.2669  1557.6861  0.157241 -422.959255 -422.949633 -422.948689 -422.994485  34.677 -1819.752882 -1830.601885 -1841.270793 -1692.349102
61672    gdb_61673                 OC(CC1COC1)C#N       4.37501    0.791860    0.709190   1.7296   72.47 -0.2542  0.0036  0.2578  1532.7657  0.146902 -439.064833 -439.055571 -439.054627 -439.099898  32.640 -1737.399856 -1747.585582 -1757.661494 -1616.269911
61673    gdb_61674                 OC(CN1CCC1)C#N       4.47527    0.788570    0.758570   5.9799   77.64 -0.2493  0.0206  0.2699  1526.9778  0.159501 -419.186206 -419.177145 -419.176201 -419.220869  32.811 -1801.291567 -1812.491976 -1823.160884 -1673.171800
61674    gdb_61675                 CC(CC1CCC1)C=O       3.84595    0.747830    0.658830   2.8413   87.36 -0.2430 -0.0171  0.2260  1733.4625  0.204245 -388.294929 -388.284730 -388.283786 -388.331532  36.736 -2166.381951 -2180.423720 -2193.464612 -2013.353841
61675    gdb_61676                 CC(CC1CCO1)C=O       3.27509    0.808940    0.758310   3.7326   80.27 -0.2434 -0.0180  0.2254  1585.5379  0.180522 -424.219066 -424.209005 -424.208061 -424.256203  34.968 -1982.444003 -1994.794635 -2006.649535 -1842.865921
61676    gdb_61677                 CC(CC1COC1)C=O       3.97995    0.749580    0.664200   1.1044   79.40 -0.2506 -0.0245  0.2260  1666.3985  0.180596 -424.212428 -424.202444 -424.201499 -424.248941  34.857 -1978.278598 -1990.677549 -2002.531821 -1838.308951
61677    gdb_61678                 CC(NC1COC1)C=O       4.52978    0.750200    0.672610   1.0472   76.24 -0.2379 -0.0293  0.2087  1633.9273  0.169004 -440.255348 -440.245543 -440.244599 -440.291401  34.408 -1856.607113 -1868.229207 -1879.491111 -1722.726186
61678    gdb_61679                 CC(OC1CCC1)C=O       4.48770    0.782530    0.693670   2.8202   80.23 -0.2516 -0.0267  0.2249  1632.0713  0.179903 -424.219303 -424.209442 -424.208497 -424.255370  35.304 -1982.592723 -1995.068857 -2006.923129 -1842.343206
61679    gdb_61680                 CC(OC1COC1)C=O       4.62083    0.782030    0.697810   1.5690   72.52 -0.2543 -0.0345  0.2198  1571.9463  0.156033 -460.134512 -460.124816 -460.123872 -460.170605  33.527 -1793.052374 -1803.854314 -1814.523222 -1665.934111
61680    gdb_61681                 CN(CC1CCC1)C=O       3.54362    0.821250    0.761200   3.8939   84.41 -0.2380  0.0333  0.2713  1583.1177  0.194365 -404.364221 -404.354440 -404.353496 -404.400090  35.144 -2061.259133 -2074.674021 -2087.121917 -1914.147806
61681    gdb_61682                 CN(CC1CCO1)C=O       4.36345    0.818980    0.739290   4.9102   78.01 -0.2366  0.0317  0.2684  1543.9107  0.170380 -440.287496 -440.277828 -440.276884 -440.323568  33.546 -1876.780273 -1888.488336 -1899.750240 -1742.911268
61682    gdb_61683                 CN(CC1COC1)C=O       3.55717    0.850690    0.771210   3.6023   76.88 -0.2466  0.0247  0.2713  1506.4561  0.170516 -440.281120 -440.271484 -440.270540 -440.317203  33.316 -1872.779275 -1884.507418 -1895.769322 -1738.917173
61683    gdb_61684                 OC(CC1CCC1)C=O       4.53816    0.763750    0.692180   2.1376   80.65 -0.2689 -0.0368  0.2321  1637.5713  0.181242 -424.225706 -424.216224 -424.215280 -424.260899  34.778 -1986.610663 -1999.324623 -2011.179523 -1845.812703
61684    gdb_61685                 OC(CC1CCO1)C=O       4.59489    0.751640    0.736870   2.9951   73.59 -0.2495 -0.0357  0.2138  1571.4116  0.157446 -460.149803 -460.140432 -460.139488 -460.185370  33.090 -1802.647614 -1813.653495 -1824.322403 -1675.199281
61685    gdb_61686                 OC(CC1COC1)C=O       4.54487    0.774350    0.708420   2.9788   72.73 -0.2424 -0.0442  0.1982  1560.4834  0.157478 -460.143795 -460.134441 -460.133497 -460.179306  32.967 -1798.877540 -1809.894088 -1820.562996 -1671.394067
61686    gdb_61687               CC(CC=O)(C#C)C#C       2.19910    1.182370    0.955130   2.2413   80.78 -0.2506 -0.0303  0.2203  1282.9869  0.130401 -384.624555 -384.614279 -384.613335 -384.659971  36.925 -1746.744093 -1755.406227 -1764.889143 -1633.084015
61687    gdb_61688               CC(CC=O)(C#C)C#N       2.24647    1.181870    0.964330   3.2503   75.65 -0.2664 -0.0445  0.2219  1255.6283  0.120045 -400.730167 -400.720210 -400.719266 -400.765510  34.872 -1664.412402 -1672.385531 -1681.275451 -1557.083890
61688    gdb_61689               CC(CC=O)(C#N)C#N       2.24704    1.190100    0.969760   2.0710   70.50 -0.2832 -0.0602  0.2230  1228.7355  0.109610 -416.832349 -416.822706 -416.821762 -416.867611  32.919 -1579.928355 -1587.209342 -1595.506266 -1478.926389
61689    gdb_61690               CC(C#N)(C#N)NC=N       2.36880    1.353680    1.124590   4.5644   71.60 -0.2735 -0.0194  0.2541  1120.2045  0.111555 -412.998012 -412.988624 -412.987680 -413.032092  33.224 -1523.008269 -1530.448643 -1538.745567 -1420.904397
61690    gdb_61691               CC(C#C)(C#C)NC=O       2.31149    1.340380    1.095060   3.2159   77.40 -0.2547  0.0111  0.2658  1159.3755  0.119935 -400.692204 -400.682241 -400.681297 -400.726784  36.164 -1640.590278 -1648.559642 -1657.449562 -1532.782976
61691    gdb_61692               CC(OC=N)(C#C)C#C       2.17257    1.265810    1.024780   3.5564   79.75 -0.2664 -0.0033  0.2631  1232.1462  0.119248 -400.661677 -400.651698 -400.650754 -400.696501  36.030 -1621.434310 -1629.393634 -1638.283554 -1513.780121
61692    gdb_61693               CC(OC=N)(C#C)C#N       2.21816    1.265290    1.032150   2.6420   74.71 -0.2844 -0.0229  0.2615  1206.1775  0.108740 -416.765142 -416.755473 -416.754529 -416.799848  34.071 -1537.755358 -1545.020029 -1553.316953 -1436.404497
61693    gdb_61694               CC(OC=N)(C#N)C#N       2.21722    1.273710    1.035550   4.2089   69.50 -0.3009 -0.0456  0.2552  1181.8294  0.098098 -432.864814 -432.855421 -432.854476 -432.899479  32.226 -1451.696263 -1458.244947 -1465.948248 -1356.697048
61694    gdb_61695               CC(C#C)(C#C)OC=O       2.16398    1.259850    1.027720   4.1520   75.00 -0.2733 -0.0100  0.2634  1210.7269  0.106973 -420.564288 -420.554476 -420.553532 -420.598930  35.054 -1572.592775 -1579.768340 -1588.065264 -1471.561943
61695    gdb_61696               CC(OC=O)(C#C)C#N       2.20709    1.257820    1.035080   4.0036   70.11 -0.2937 -0.0306  0.2631  1185.9268  0.096451 -436.666439 -436.656939 -436.655995 -436.700941  33.111 -1488.089275 -1494.571443 -1502.275371 -1393.347966
61696    gdb_61697               CC(C#N)(C#N)OC=O       2.20433    1.265630    1.038850   3.7333   65.05 -0.3144 -0.0535  0.2608  1162.0984  0.085795 -452.765122 -452.755892 -452.754948 -452.799596  31.284 -1401.409575 -1407.171990 -1414.282922 -1313.028070
61697    gdb_61698               C#CC(CC=O)(C#C)O       2.31336    1.168760    0.983850   3.3715   73.75 -0.2496 -0.0272  0.2224  1237.0327  0.106607 -420.548055 -420.538026 -420.537082 -420.583357  35.676 -1562.406421 -1569.445817 -1577.742741 -1461.789746
61698    gdb_61699               OC(CC=O)(C#C)C#N       2.33553    1.190180    0.956750   3.8499   69.21 -0.2646 -0.0396  0.2249  1222.9879  0.096202 -436.651651 -436.642008 -436.641064 -436.686597  33.621 -1478.809672 -1485.202106 -1492.906034 -1384.346977
61699    gdb_61700             C(C=O)C(C#N)(C#N)O       2.29752    1.217390    0.970480   2.1641   63.95 -0.2860 -0.0611  0.2249  1189.4535  0.085396 -452.748530 -452.739103 -452.738159 -452.783519  31.862 -1390.997945 -1396.636741 -1403.747673 -1302.939607
61700    gdb_61701               CC(CC=O)(C=O)C#C       2.33377    1.335540    1.078750   4.3293   75.86 -0.2497 -0.0403  0.2094  1167.2842  0.130386 -421.808613 -421.798489 -421.797544 -421.843688  35.695 -1725.566291 -1734.323179 -1743.805468 -1611.436209
61701    gdb_61702               CC(CC=O)(C=O)C#N       2.00470    1.271040    1.001880   2.1725   70.33 -0.2689 -0.0638  0.2050  1224.7386  0.119929 -437.912046 -437.901994 -437.901050 -437.948544  33.743 -1641.867258 -1649.780147 -1658.670067 -1535.007496
61702    gdb_61703               CC(NC=O)(C=O)C#C       2.32431    1.395280    1.116570   5.0607   73.31 -0.2510 -0.0306  0.2203  1126.7885  0.120137 -437.879283 -437.869456 -437.868512 -437.913892  34.904 -1621.308181 -1629.362259 -1638.252179 -1513.263054
61703    gdb_61704               CC(OC=N)(C=O)C#C       2.19625    1.254660    1.000510   1.3867   75.22 -0.2628 -0.0575  0.2054  1231.8970  0.119171 -437.843818 -437.833821 -437.832877 -437.879087  34.968 -1599.053574 -1607.000976 -1615.890896 -1491.422603
61704    gdb_61705               CC(OC=N)(C=O)C#N       2.36451    1.205690    0.985940   2.0795   69.22 -0.2891 -0.0710  0.2181  1220.0325  0.108565 -453.948987 -453.939200 -453.938256 -453.984463  33.112 -1516.443897 -1523.633895 -1531.930819 -1415.320194
61705    gdb_61706               CC(OC=O)(C=O)C#C       2.19514    1.247700    0.999730   2.7734   70.55 -0.2744 -0.0640  0.2104  1211.1785  0.106887 -457.746054 -457.736238 -457.735293 -457.781060  33.991 -1549.976723 -1557.149151 -1565.445447 -1448.918281
61706    gdb_61707               CC(OC=O)(C=O)C#N       2.34830    1.202300    0.985010   1.9367   64.79 -0.2950 -0.0779  0.2171  1199.6141  0.096253 -473.849847 -473.840226 -473.839282 -473.885120  32.168 -1466.503593 -1472.909205 -1480.613133 -1371.990070
61707    gdb_61708               OC(CC=O)(C=O)C#C       2.31609    1.189730    0.988810   3.6287   69.14 -0.2555 -0.0549  0.2006  1217.8507  0.106464 -457.730513 -457.720449 -457.719505 -457.766147  34.666 -1540.224606 -1547.241411 -1555.538335 -1439.560239
61708    gdb_61709               OC(CC=O)(C=O)C#N       2.41476    1.157430    0.942910   3.5191   64.32 -0.2722 -0.0814  0.1908  1223.4191  0.096456 -473.836016 -473.826539 -473.825594 -473.871438  32.128 -1457.824516 -1464.320489 -1472.023790 -1363.404492
61709    gdb_61710               CC(CC=O)(C=O)C=O       2.27214    1.291980    1.181250   2.4688   69.83 -0.2601 -0.0641  0.1960  1137.4837  0.130371 -458.988485 -458.978347 -458.977403 -459.024541  34.463 -1701.761737 -1710.509213 -1719.992129 -1587.991218
61710    gdb_61711               CC(C=O)(C=O)NC=O       2.03417    1.509300    1.109280   2.6480   67.60 -0.2619 -0.0712  0.1907  1121.0707  0.120729 -475.064715 -475.055170 -475.054226 -475.099341  33.250 -1600.992577 -1609.222985 -1618.112905 -1492.702094
61711    gdb_61712               CC(OC=N)(C=O)C=O       2.56980    1.171870    1.008490   3.0016   68.91 -0.2623 -0.0729  0.1894  1215.4612  0.119439 -475.026361 -475.016504 -475.015560 -475.061628  33.774 -1576.925097 -1584.959722 -1593.849642 -1469.036847
61712    gdb_61713               CC(C=O)(C=O)OC=O       2.61301    1.163960    1.010580   3.4335   64.16 -0.2737 -0.0801  0.1936  1191.2154  0.107210 -494.928692 -494.919045 -494.918101 -494.963654  32.761 -1527.907859 -1535.185708 -1543.482632 -1426.565783
61713    gdb_61714             C(C=O)C(C=O)(C=O)O       2.42474    1.148360    0.957690   2.3790   64.45 -0.2618 -0.0819  0.1799  1226.1617  0.106984 -494.915057 -494.905312 -494.904368 -494.951283  32.851 -1519.351774 -1526.568127 -1534.865051 -1418.802869
61714    gdb_61715                CC(=NC1CC1)NC=O       5.25744    0.724660    0.673390   1.8948   87.74 -0.2298 -0.0123  0.2175  1671.1289  0.158221 -419.228541 -419.218942 -419.217997 -419.264091  34.283 -1827.857161 -1838.719969 -1849.388250 -1700.293994
61715    gdb_61716                C1CC1N=C(N)NC=O       5.51562    0.764080    0.706650   0.6588   80.87 -0.2160 -0.0114  0.2046  1582.8446  0.148119 -435.291432 -435.282339 -435.281395 -435.326584  33.365 -1718.717658 -1729.008806 -1739.084718 -1597.282116
61716    gdb_61717                 CC(=NCC#C)NC=O       3.98167    0.805450    0.745140   1.2651   80.57 -0.2525 -0.0223  0.2302  1515.1691  0.133495 -418.000773 -417.990871 -417.989927 -418.036659  34.645 -1685.273311 -1694.168878 -1703.651794 -1571.291949
61717    gdb_61718                 CC(=NCC#N)NC=O       3.20169    0.930980    0.808390   5.2204   74.37 -0.2497 -0.0339  0.2158  1398.1401  0.122440 -434.098704 -434.088934 -434.087990 -434.134922  32.987 -1598.121723 -1606.210942 -1615.100862 -1490.726068
61718    gdb_61719                 C#CCN=C(N)NC=O       3.91278    0.883840    0.773330   0.6802   76.06 -0.2349 -0.0139  0.2210  1430.2144  0.123581 -434.068302 -434.059049 -434.058105 -434.102748  33.565 -1579.044195 -1587.457835 -1596.347755 -1470.536594
61719    gdb_61720               C(C#N)N=C(N)NC=O       4.01293    0.884900    0.774320   3.6084   71.16 -0.2515 -0.0269  0.2246  1400.6782  0.113136 -450.176090 -450.167138 -450.166194 -450.210526  31.592 -1498.077964 -1505.791304 -1514.088228 -1395.941461
61720    gdb_61721                 CC(=NCC=O)NC=O       2.60010    0.875920    0.665710   6.4893   75.25 -0.2401 -0.0285  0.2116  1604.9434  0.131985 -455.172876 -455.162460 -455.161516 -455.211574  34.227 -1656.593640 -1665.166040 -1674.648956 -1544.120809
61721    gdb_61722               C(C=O)N=C(N)NC=O       7.13410    0.619650    0.572650   2.6106   72.54 -0.2409 -0.0244  0.2165  1795.7326  0.122355 -471.248754 -471.239032 -471.238088 -471.285208  33.161 -1555.603596 -1563.722308 -1572.612228 -1448.100009
61722    gdb_61723                 CC(CC=O)C#CC#C       5.08365    0.577010    0.536480   1.8598   92.99 -0.2458 -0.0344  0.2114  1962.8680  0.131715 -384.649059 -384.638819 -384.637875 -384.685422  35.661 -1762.120573 -1770.805298 -1780.288214 -1649.054746
61723    gdb_61724                 CC(CC=O)C#CC#N       5.09274    0.574680    0.534450   3.4727   85.56 -0.2702 -0.0511  0.2190  1930.1120  0.121577 -400.748922 -400.739066 -400.738122 -400.785182  33.359 -1676.181333 -1684.217841 -1693.107761 -1569.428247
61724    gdb_61725                 CC(NC=O)C#CC#C       4.06941    0.655520    0.597440   3.1675   90.05 -0.2484 -0.0265  0.2219  1798.1709  0.121559 -400.721399 -400.711432 -400.710488 -400.757771  34.818 -1658.910403 -1666.877257 -1675.767177 -1552.227598
61725    gdb_61726                 CC(NC=O)C#CC#N       3.57763    0.679440    0.608300   4.2892   82.60 -0.2729 -0.0523  0.2206  1740.4416  0.111401 -416.820522 -416.810970 -416.810026 -416.856516  32.524 -1572.506806 -1579.844896 -1588.141820 -1471.964177
61726    gdb_61727                 CC(OC=N)C#CC#C       2.50476    0.812890    0.631800   3.1852   89.86 -0.2568 -0.0329  0.2239  1702.9378  0.120889 -400.688966 -400.678987 -400.678043 -400.725095  34.686 -1638.558403 -1646.517728 -1655.407648 -1531.723114
61727    gdb_61728                 CC(OC=N)C#CC#N       2.52683    0.802150    0.627520   4.3086   82.49 -0.2848 -0.0594  0.2254  1680.8648  0.110648 -416.787232 -416.777642 -416.776698 -416.823148  32.464 -1551.617031 -1558.931276 -1567.228200 -1451.025456
61728    gdb_61729                 CC(OC=O)C#CC#C       2.61846    0.779340    0.618350   3.8742   85.29 -0.2616 -0.0376  0.2241  1709.9296  0.108703 -420.591619 -420.581852 -420.580908 -420.627602  33.652 -1589.743223 -1596.947027 -1605.243951 -1489.553881
61729    gdb_61730                 CC(OC=O)C#CC#N       2.71432    0.755360    0.608600   4.7490   78.09 -0.2969 -0.0647  0.2322  1700.2582  0.098385 -436.689229 -436.679822 -436.678877 -436.725175  31.467 -1502.390205 -1508.930732 -1516.634032 -1408.555020
61730    gdb_61731                 OC(CC=O)C#CC#C       4.68736    0.589540    0.534660   2.9712   85.51 -0.2499 -0.0416  0.2083  1924.2985  0.108134 -420.569835 -420.559853 -420.558909 -420.605959  34.469 -1576.073567 -1583.142456 -1591.439380 -1475.972704
61731    gdb_61732                 OC(CC=O)C#CC#N       5.45759    0.576380    0.541160   2.2503   78.30 -0.2713 -0.0615  0.2098  1879.9155  0.097956 -436.668939 -436.659398 -436.658453 -436.704763  32.099 -1489.658048 -1496.114488 -1503.817788 -1395.746306
61732    gdb_61733                 CC(CC=O)C#CC=O       4.26563    0.575890    0.524020   2.6000   82.68 -0.2640 -0.0672  0.1969  1989.0582  0.131613 -421.814605 -421.804119 -421.803175 -421.852824  34.403 -1729.326325 -1737.856055 -1747.338971 -1617.169132
61733    gdb_61734                 CC(NC=O)C#CC=O       3.62983    0.652730    0.590760   2.2053   79.38 -0.2642 -0.0703  0.1938  1810.3771  0.121441 -437.887198 -437.876999 -437.876055 -437.925145  33.591 -1626.274915 -1634.095559 -1642.985479 -1520.324413
61734    gdb_61735                 CC(OC=N)C#CC=O       2.67077    0.744870    0.600620   2.0361   79.70 -0.2766 -0.0737  0.2029  1766.3488  0.120758 -437.854421 -437.844227 -437.843283 -437.891741  33.502 -1605.707052 -1613.530834 -1622.420754 -1499.363102
61735    gdb_61736                 CC(OC=O)C#CC=O       2.83276    0.710820    0.585880   2.2942   75.06 -0.2810 -0.0780  0.2030  1778.2267  0.108483 -457.756833 -457.746806 -457.745861 -457.794303  32.515 -1556.740642 -1563.780666 -1572.076962 -1457.228383
61736    gdb_61737                 OC(CC=O)C#CC=O       4.71543    0.571250    0.528440   1.0390   75.67 -0.2651 -0.0751  0.1900  1944.3449  0.108109 -457.735885 -457.725772 -457.724828 -457.773011  33.125 -1543.595584 -1550.581642 -1558.878566 -1443.867461
61737    gdb_61738               CC(CC=O)C(=O)C#C       3.79853    0.821940    0.723370   3.6685   76.96 -0.2555 -0.0685  0.1870  1511.2374  0.131144 -421.815354 -421.805131 -421.804187 -421.852164  34.993 -1729.796329 -1738.491094 -1747.974010 -1616.754976
61738    gdb_61739               CC(CC=O)C(=O)C#N       3.82174    0.819650    0.721500   1.3434   71.45 -0.2691 -0.0971  0.1720  1487.6669  0.120498 -437.914686 -437.904744 -437.903800 -437.951309  33.237 -1643.523882 -1651.505797 -1660.395717 -1536.742558
61739    gdb_61740               CC(NC=O)C(=O)C#C       3.40804    0.944690    0.819720   2.7661   74.17 -0.2552 -0.0764  0.1789  1371.4149  0.121309 -437.891976 -437.882296 -437.881352 -437.927240  33.876 -1629.273153 -1637.419475 -1646.309395 -1521.639044
61740    gdb_61741               CC(NC=O)C(=O)C#N       3.40901    0.947000    0.821040   2.2309   68.87 -0.2710 -0.1048  0.1662  1344.8115  0.110512 -453.989555 -453.980111 -453.979166 -454.024749  32.240 -1541.900682 -1549.305916 -1557.602212 -1440.600022
61741    gdb_61742               CC(OC=N)C(=O)C#C       2.11240    1.362390    0.873570   2.4774   74.17 -0.2607 -0.0727  0.1880  1285.9515  0.120080 -437.855236 -437.845207 -437.844263 -437.893009  34.181 -1606.218472 -1614.145793 -1623.035713 -1500.158783
61742    gdb_61743               CC(OC=N)C(=O)C#N       3.35049    0.984730    0.822800   2.5804   70.14 -0.2796 -0.1027  0.1768  1344.6902  0.109595 -453.953462 -453.943877 -453.942933 -453.988953  32.413 -1519.252000 -1526.568755 -1534.865679 -1418.137710
61743    gdb_61744               CC(OC=O)C(=O)C#C       2.11355    1.365470    0.861380   2.0801   69.75 -0.2781 -0.0787  0.1994  1269.2610  0.107860 -457.758818 -457.749009 -457.748064 -457.795391  33.181 -1557.986248 -1565.163068 -1573.459365 -1457.911112
61744    gdb_61745               CC(OC=O)C(=O)C#N       3.42157    0.983140    0.815530   3.1653   65.24 -0.2953 -0.1100  0.1853  1322.1796  0.097361 -473.855663 -473.846266 -473.845321 -473.890995  31.398 -1470.153186 -1476.699359 -1484.402660 -1375.676686
61745    gdb_61746               CN(CC=O)C(=N)C#N       3.60677    0.915790    0.787760   1.4803   74.71 -0.2461 -0.0531  0.1930  1392.0158  0.121950 -434.077258 -434.067289 -434.066345 -434.114121  33.138 -1584.664165 -1592.628510 -1601.518430 -1477.673253
61746    gdb_61747               CN(CC=O)C(=O)C#C       3.73349    0.896820    0.775200   3.9172   75.55 -0.2507 -0.0406  0.2101  1417.7967  0.120359 -437.876068 -437.866079 -437.865134 -437.912228  33.933 -1619.290740 -1627.243161 -1636.132454 -1512.218879
61747    gdb_61748               CN(CC=O)C(=O)C#N       3.70842    0.901110    0.778330   2.9549   70.03 -0.2697 -0.0645  0.2052  1388.6651  0.109864 -453.976951 -453.967265 -453.966321 -454.012990  32.105 -1533.991559 -1541.244935 -1549.541859 -1433.221143
61748    gdb_61749               OC(CC=O)C(=O)C#C       2.46075    1.038300    0.763510   2.6882   70.89 -0.2537 -0.0845  0.1692  1396.7802  0.108006 -457.742828 -457.733150 -457.732206 -457.778763  33.260 -1547.952379 -1555.211403 -1563.508327 -1447.476893
61749    gdb_61750               OC(CC=O)C(=O)C#N       2.48275    1.036280    0.764290   2.1372   66.32 -0.2675 -0.1136  0.1539  1373.7283  0.097094 -473.838879 -473.829364 -473.828419 -473.874922  31.739 -1459.621075 -1466.093202 -1473.796503 -1365.590733
61750    gdb_61751               CC(CC=O)C(=O)C=O       3.23275    0.854800    0.757030   1.7061   70.52 -0.2560 -0.1058  0.1502  1472.7634  0.131212 -458.990243 -458.980047 -458.979102 -459.027238  34.008 -1702.864898 -1711.575978 -1721.058267 -1589.683610
61751    gdb_61752               CC(NC=O)C(=O)C=O       2.94542    1.001950    0.850650   2.8556   67.80 -0.2596 -0.1131  0.1465  1335.3237  0.121277 -475.065704 -475.056043 -475.055099 -475.101187  32.984 -1601.613184 -1609.770801 -1618.660721 -1493.860476
61752    gdb_61753               CC(OC=N)C(=O)C=O       3.04519    1.001120    0.855920   2.7865   69.03 -0.2573 -0.1120  0.1453  1342.5904  0.120324 -475.029283 -475.019463 -475.018519 -475.065088  33.176 -1578.758678 -1586.816521 -1595.706441 -1471.208028
61753    gdb_61754               CC(OC=O)C(=O)C=O       2.18298    1.334780    0.906760   3.2734   64.56 -0.2670 -0.1138  0.1532  1237.3024  0.107976 -494.933146 -494.923482 -494.922538 -494.968880  32.243 -1530.702784 -1537.969966 -1546.266890 -1429.845145
61754    gdb_61755               CN(CC=O)C(=N)C=O       4.05204    0.804080    0.716990   2.6876   74.06 -0.2454 -0.0810  0.1644  1517.1203  0.132775 -455.145818 -455.135832 -455.134888 -455.182233  33.628 -1639.614501 -1648.456730 -1657.939646 -1525.709067
61755    gdb_61756               CN(CC=O)C(=O)C=O       3.32361    0.925670    0.780880   1.8082   69.26 -0.2569 -0.0864  0.1704  1401.8550  0.120560 -475.050268 -475.040264 -475.039320 -475.087331  32.851 -1591.926955 -1599.869336 -1608.759256 -1485.165711
61756    gdb_61757               OC(CC=O)C(=O)C=O       2.40580    1.065350    0.789330   2.8907   65.30 -0.2548 -0.1208  0.1340  1363.4006  0.107861 -494.915348 -494.905623 -494.904678 -494.951552  32.509 -1519.534379 -1526.763282 -1535.059579 -1418.971669
61757    gdb_61758               CC(C)(C)C(O)CC=O       2.69589    0.904510    0.818760   3.2815   82.62 -0.2425 -0.0198  0.2228  1526.7751  0.201416 -425.442020 -425.430737 -425.429793 -425.478576  41.283 -2122.007025 -2135.367946 -2148.408838 -1968.693398
61758    gdb_61759               CC(C)(O)C(O)CC=O       2.87989    0.916020    0.825700   4.6466   75.68 -0.2376 -0.0139  0.2237  1471.3531  0.178043 -461.376369 -461.365465 -461.364521 -461.412410  39.825 -1944.477199 -1956.298213 -1968.153113 -1803.955343
61759    gdb_61760               CC(CC=O)C(C)(C)C       2.73665    0.889320    0.815620   2.8542   89.64 -0.2472 -0.0184  0.2288  1564.7308  0.224670 -389.513641 -389.502012 -389.501068 -389.550968  42.531 -2303.283080 -2318.204616 -2332.431500 -2137.338325
61760    gdb_61761               CC(CC=O)C(C)(C)O       2.81798    0.887980    0.816300   3.4535   82.54 -0.2483 -0.0189  0.2294  1519.4681  0.201149 -425.444630 -425.433309 -425.432365 -425.481122  41.416 -2123.644823 -2136.981900 -2150.022792 -1970.291036
61761    gdb_61762               CC(NC=O)C(C)(C)C       2.23682    1.148630    1.001510   3.5349   86.30 -0.2486  0.0327  0.2813  1367.6732  0.214742 -405.591099 -405.579814 -405.578869 -405.627501  41.693 -2203.284500 -2217.532720 -2231.165980 -2043.136674
61762    gdb_61763               CC(NC=O)C(C)(C)O       2.53197    1.068450    0.963880   4.1790   79.74 -0.2432  0.0383  0.2815  1360.2064  0.191150 -441.524410 -441.513421 -441.512477 -441.560576  40.428 -2025.103320 -2037.759549 -2050.207445 -1877.922339
61763    gdb_61764               CC(OC=O)C(C)(C)C       2.52604    1.023360    0.896740   4.0002   83.21 -0.2746  0.0100  0.2847  1435.9555  0.201821 -425.466660 -425.455515 -425.454571 -425.503034  40.615 -2137.468846 -2150.916364 -2163.957256 -1984.041013
61764    gdb_61765               CC(OC=O)C(C)(C)O       2.57213    1.023360    0.896990   3.4071   76.13 -0.2717  0.0069  0.2786  1390.9555  0.177989 -461.395948 -461.384954 -461.384010 -461.432192  39.641 -1956.763197 -1968.527736 -1980.382636 -1816.368726
61765    gdb_61766                CC(C#C)C(O)CC=O       3.61814    0.796070    0.745130   2.6153   78.56 -0.2526 -0.0251  0.2275  1548.1878  0.154562 -422.997715 -422.987008 -422.986063 -423.034226  37.780 -1843.886878 -1854.055034 -1864.723315 -1717.286938
61766    gdb_61767                CC(C#C)N(C)CC=O       3.38798    0.811910    0.754760   2.6297   82.53 -0.2261 -0.0275  0.1986  1553.2045  0.166339 -403.101507 -403.090786 -403.089842 -403.137686  38.128 -1896.746354 -1907.794277 -1919.056181 -1763.200516
61767    gdb_61768                CC(C#N)C(O)CC=O       3.64676    0.797290    0.746210   3.7806   73.31 -0.2665 -0.0373  0.2292  1518.7003  0.144370 -439.105261 -439.094925 -439.093981 -439.141639  35.657 -1762.768790 -1772.280571 -1782.356483 -1642.462764
61768    gdb_61769                CC(C#N)N(C)CC=O       3.37980    0.813940    0.757920   2.6743   77.21 -0.2440 -0.0391  0.2049  1524.1167  0.156036 -419.208600 -419.198198 -419.197253 -419.244706  36.127 -1815.344004 -1825.702923 -1836.371203 -1688.129732
61769    gdb_61770                CC(CC=O)C(C)C#C       2.46028    0.960840    0.726830   2.7240   85.78 -0.2482 -0.0197  0.2285  1560.8850  0.178221 -387.074009 -387.063116 -387.062172 -387.110704  38.926 -2028.095283 -2039.924455 -2051.779355 -1888.495866
61770    gdb_61771                CC(CC=O)C(C)C#N       2.50420    0.961520    0.730660   3.7221   80.37 -0.2583 -0.0302  0.2281  1531.0669  0.167988 -403.182056 -403.171492 -403.170547 -403.218671  36.870 -1947.291576 -1958.438019 -1969.699295 -1814.019332
61771    gdb_61772                CC(CC=O)C(O)C#C       3.63802    0.789810    0.739210   3.0236   78.56 -0.2506 -0.0240  0.2266  1546.0561  0.154480 -422.997069 -422.986305 -422.985361 -423.033765  37.762 -1843.481507 -1853.613895 -1864.282803 -1716.997656
61772    gdb_61773                CC(CC=O)C(O)C#N       3.63700    0.791210    0.740040   0.9956   73.28 -0.2634 -0.0368  0.2266  1517.7149  0.144209 -439.102376 -439.092007 -439.091063 -439.138882  35.676 -1760.958426 -1770.449500 -1780.525412 -1640.732722
61773    gdb_61774                CC(NC=O)C(C)C#C       2.37235    1.032410    0.957280   3.6579   82.20 -0.2498  0.0238  0.2736  1365.4230  0.168158 -403.149104 -403.138492 -403.137548 -403.185016  38.202 -1926.613900 -1937.730222 -1948.992126 -1792.900517
61774    gdb_61775                CC(NC=O)C(C)C#N       2.37915    1.056250    0.969420   5.6870   76.79 -0.2672  0.0097  0.2769  1324.7947  0.157949 -419.257449 -419.247206 -419.246262 -419.293030  36.119 -1845.997191 -1856.455884 -1867.124792 -1718.453477
61775    gdb_61776                CC(NC=O)C(N)C#N       1.98113    1.321040    0.909900   5.8244   73.59 -0.2567  0.0109  0.2676  1300.4562  0.146605 -435.295242 -435.284974 -435.284029 -435.331781  35.856 -1721.108467 -1730.662292 -1740.737576 -1600.543281
61776    gdb_61777                CC(NC=O)C(O)C#C       3.00524    0.909120    0.845730   3.5385   75.75 -0.2503  0.0146  0.2649  1412.6418  0.144739 -439.073694 -439.063386 -439.062441 -439.109939  36.649 -1742.960213 -1752.489565 -1762.564849 -1622.570729
61777    gdb_61778                CC(NC=O)C(O)C#N       2.89135    0.918170    0.866100   4.0872   70.66 -0.2648 -0.0058  0.2591  1377.0394  0.134282 -455.177982 -455.168004 -455.167060 -455.214105  34.699 -1659.797701 -1668.644950 -1678.127866 -1545.709034
61778    gdb_61779                CC(OC=N)C(C)C#C       2.31982    1.007090    0.947040   3.4954   83.64 -0.2579  0.0235  0.2814  1402.0651  0.167334 -403.118519 -403.107843 -403.106899 -403.154828  38.029 -1907.421537 -1918.497698 -1929.759602 -1773.957275
61779    gdb_61780                CC(OC=N)C(C)C#N       2.35456    1.014030    0.945010   6.2109   78.53 -0.2730  0.0121  0.2851  1375.1851  0.157038 -419.226161 -419.215825 -419.214881 -419.262330  35.978 -1826.363689 -1836.764024 -1847.432932 -1699.188950
61780    gdb_61781                CC(OC=N)C(N)C#N       2.08392    1.306110    0.845620   4.3434   75.14 -0.2662  0.0161  0.2823  1343.5248  0.146102 -435.268840 -435.258553 -435.257609 -435.305149  35.689 -1704.540975 -1714.082877 -1724.158789 -1583.831461
61781    gdb_61782                CC(OC=N)C(O)C#C       2.06128    1.307150    0.840680   3.7053   76.18 -0.2544  0.0182  0.2726  1347.7894  0.143604 -439.040811 -439.030310 -439.029365 -439.076988  36.982 -1722.325835 -1731.734077 -1741.809362 -1601.893680
61782    gdb_61783                CC(OC=N)C(O)C#N       2.09677    1.303160    0.844920   4.2141   71.41 -0.2707 -0.0024  0.2683  1323.4695  0.133188 -455.145474 -455.135326 -455.134382 -455.181593  34.964 -1639.398638 -1648.139211 -1657.622127 -1525.307462
61783    gdb_61784                CC(OC=O)C(C)C#C       2.28498    1.026320    0.946580   3.9570   78.77 -0.2701  0.0070  0.2770  1370.4451  0.155090 -423.022295 -423.011792 -423.010848 -423.058609  37.020 -1859.311050 -1869.607217 -1880.276125 -1732.587490
61784    gdb_61785                CC(OC=O)C(C)C#N       2.33005    1.028600    0.941510   5.7469   73.73 -0.2903 -0.0053  0.2850  1346.4114  0.144765 -439.129277 -439.119109 -439.118164 -439.165449  34.992 -1777.839046 -1787.456249 -1797.531533 -1657.403754
61785    gdb_61786                CC(OC=O)C(N)C#N       2.12193    1.277410    0.838280   6.4928   70.22 -0.2748 -0.0021  0.2728  1328.1578  0.133810 -455.168380 -455.158361 -455.157417 -455.204159  34.726 -1653.772359 -1662.593881 -1672.076797 -1539.467830
61786    gdb_61787                CC(OC=O)C(O)C#C       2.07558    1.302460    0.840320   3.6348   71.48 -0.2756  0.0061  0.2817  1323.8975  0.131443 -458.944800 -458.934515 -458.933571 -458.980693  35.922 -1674.349007 -1683.004238 -1692.487154 -1560.476204
61787    gdb_61788                CC(OC=O)C(O)C#N       2.12613    1.264610    0.833400   5.0866   66.81 -0.2911 -0.0107  0.2803  1314.9350  0.120978 -475.048242 -475.038289 -475.037345 -475.084210  33.932 -1590.655621 -1598.630006 -1607.519926 -1483.207255
61788    gdb_61789                OC(CC=O)C(O)C#C       3.73801    0.777990    0.747050   4.3658   71.86 -0.2425 -0.0190  0.2235  1521.2145  0.131436 -458.924025 -458.913752 -458.912808 -458.960088  36.100 -1661.312507 -1669.975269 -1679.458185 -1547.546381
61789    gdb_61790                OC(CC=O)C(O)C#N       4.07684    0.796190    0.751100   3.4548   66.68 -0.2600 -0.0310  0.2289  1468.8570  0.120876 -475.028232 -475.018280 -475.017336 -475.064014  34.204 -1578.099166 -1586.074178 -1594.964098 -1470.534084
61790    gdb_61791                CC(C=O)C(O)CC=O       3.58746    0.746330    0.720830   1.6750   73.31 -0.2482 -0.0348  0.2134  1592.2458  0.154575 -460.175784 -460.165028 -460.164084 -460.213242  36.625 -1818.950926 -1829.087706 -1839.756614 -1692.689212
61791    gdb_61792                CC(C=O)N(C)CC=O       3.82752    0.747270    0.720020   0.6120   76.89 -0.2362 -0.0412  0.1950  1600.0318  0.166139 -440.282252 -440.271496 -440.270551 -440.319043  37.001 -1873.489615 -1884.514949 -1895.776225 -1740.071789
61792    gdb_61793                CC(CC=O)C(C)C=O       2.36615    0.958380    0.722670   3.4083   80.36 -0.2526 -0.0334  0.2192  1562.2479  0.178029 -424.250308 -424.239309 -424.238365 -424.288348  37.834 -2002.048639 -2013.810668 -2025.665568 -1863.037198
61793    gdb_61794                CC(CC=O)C(O)C=O       4.15422    0.749350    0.717160   3.0649   73.45 -0.2542 -0.0503  0.2039  1568.5232  0.154882 -460.181146 -460.170783 -460.169839 -460.217692  35.914 -1822.315629 -1832.699020 -1843.367928 -1695.481627
61794    gdb_61795                CC(CC=O)N(C)C=O       2.03929    1.069670    0.839800   3.9180   77.58 -0.2472 -0.0333  0.2139  1438.3934  0.167839 -440.318105 -440.307406 -440.306462 -440.355736  36.504 -1895.987696 -1907.048797 -1918.310701 -1763.096977
61795    gdb_61796                CC(NC=O)C(C)C=O       2.53128    0.989460    0.901080   3.8330   76.69 -0.2490 -0.0248  0.2242  1387.6467  0.168031 -440.327489 -440.316884 -440.315940 -440.363909  36.965 -1901.876240 -1912.996327 -1924.258231 -1768.225608
61796    gdb_61797                CC(NC=O)C(O)C=O       3.34911    0.855060    0.837550   1.5356   70.78 -0.2567 -0.0498  0.2069  1422.1122  0.145114 -476.257680 -476.247705 -476.246761 -476.293934  34.884 -1721.737231 -1731.474916 -1741.550828 -1601.097371
61797    gdb_61798                CC(OC=N)C(C)C=O       2.40599    0.981090    0.889920   4.1942   78.44 -0.2508 -0.0271  0.2238  1425.7439  0.167120 -440.296658 -440.285840 -440.284896 -440.334403  37.026 -1882.529510 -1893.515938 -1904.777842 -1749.710328
61798    gdb_61799                CC(OC=N)C(O)C=O       2.57539    1.003270    0.760140   2.2535   71.71 -0.2678 -0.0456  0.2223  1458.8405  0.144215 -476.225847 -476.215783 -476.214839 -476.261927  35.049 -1701.761737 -1711.443574 -1721.519486 -1581.012691
61799    gdb_61800                CC(OC=O)C(C)C=O       2.42735    0.980130    0.879460   3.6924   73.64 -0.2571 -0.0333  0.2239  1403.1456  0.154796 -460.199903 -460.189214 -460.188270 -460.238253  36.045 -1834.085815 -1844.264639 -1854.933547 -1708.383840
61800    gdb_61801                CC(OC=O)C(O)C=O       2.50446    1.018310    0.762280   1.9836   66.97 -0.2834 -0.0525  0.2309  1428.2274  0.131975 -496.128492 -496.118618 -496.117674 -496.164357  34.054 -1652.941537 -1661.854048 -1671.336964 -1538.795140
61801    gdb_61802                OC(CC=O)C(O)C=O       4.40132    0.742310    0.720940   2.1459   66.48 -0.2490 -0.0533  0.1957  1539.2056  0.132004 -496.109745 -496.099933 -496.098989 -496.145660  34.062 -1641.177626 -1650.129042 -1659.611958 -1527.062604
61802    gdb_61803               CC(CC=O)C1(C)CC1       3.05749    0.902620    0.808710   2.7992   86.51 -0.2462 -0.0189  0.2273  1514.1454  0.203053 -388.293213 -388.282775 -388.281831 -388.329213  38.542 -2165.305146 -2179.196940 -2192.237832 -2011.898648
61803    gdb_61804               CC(CC=O)C1(C)CO1       3.04720    0.887180    0.842670   2.9530   79.29 -0.2499 -0.0215  0.2284  1465.9619  0.178781 -424.222966 -424.212587 -424.211643 -424.259142  37.072 -1984.891288 -1997.042372 -2008.897272 -1844.710170
61804    gdb_61805               CC(CC=O)C1(O)CC1       3.21848    0.904130    0.800160   2.0297   79.55 -0.2488 -0.0216  0.2272  1474.3555  0.179198 -424.219383 -424.209123 -424.208179 -424.255328  37.535 -1982.642923 -1994.868681 -2006.723581 -1842.316851
61805    gdb_61806               CC(NC=O)C1(C)CC1       2.16386    1.270190    1.044460   3.5766   82.92 -0.2479  0.0314  0.2793  1289.9807  0.192898 -404.372355 -404.362141 -404.361197 -404.407609  37.836 -2066.363292 -2079.506468 -2091.954364 -1918.866046
61806    gdb_61807               CC(NC=O)C1(C)CN1       2.29578    1.256570    1.037580   2.9454   79.32 -0.2423  0.0197  0.2620  1268.3572  0.181792 -420.411344 -420.401349 -420.400405 -420.446689  36.769 -1942.225069 -1954.616489 -1966.471389 -1801.162301
61807    gdb_61808               CC(NC=O)C1(C)CO1       2.76120    1.111700    0.937160   2.6116   76.27 -0.2503  0.0305  0.2808  1317.3939  0.169122 -440.298901 -440.289072 -440.288128 -440.334251  35.870 -1883.937013 -1895.544047 -1906.805951 -1749.614946
61808    gdb_61809               CC(NC=O)C1(O)CC1       2.76018    1.027900    0.974830   3.5196   76.38 -0.2457  0.0358  0.2815  1326.7647  0.169144 -440.299431 -440.289503 -440.288559 -440.335038  36.524 -1884.269592 -1895.814503 -1907.076407 -1750.108796
61809    gdb_61810               CC(OC=N)C1(C)CO1       2.89642    1.027880    0.899470   4.1751   77.91 -0.2570  0.0212  0.2782  1379.8203  0.167916 -440.265230 -440.255097 -440.254153 -440.301178  36.164 -1862.808157 -1874.224428 -1885.486332 -1728.861341
61810    gdb_61811               CC(OC=N)C1(O)CC1       2.80084    1.068100    0.884640   2.6381   77.82 -0.2580  0.0222  0.2802  1365.0857  0.168282 -440.266410 -440.256373 -440.255428 -440.302069  36.659 -1863.548618 -1875.025130 -1886.286406 -1729.420452
61811    gdb_61812               CC(OC=O)C1(C)CC1       2.40864    1.087850    0.949280   4.0766   80.03 -0.2731  0.0115  0.2846  1359.7451  0.179859 -424.246490 -424.236372 -424.235428 -424.282056  36.791 -1999.652810 -2011.967674 -2023.822574 -1859.088911
61812    gdb_61813               CC(OC=O)C1(C)CN1       2.71671    1.094300    0.900000   3.5460   76.51 -0.2491 -0.0005  0.2487  1348.6499  0.168731 -440.287408 -440.277441 -440.276497 -440.323166  35.774 -1876.725052 -1888.245490 -1899.507394 -1742.659009
61813    gdb_61814               CC(OC=O)C1(C)CO1       2.74207    1.049130    0.918020   4.2030   73.03 -0.2707  0.0037  0.2743  1341.5793  0.155608 -460.168969 -460.158990 -460.158046 -460.205084  35.173 -1814.674452 -1825.298807 -1835.967715 -1687.569994
61814    gdb_61815               CC(OC=O)C1(O)CC1       2.69623    1.089920    0.897110   3.5504   72.99 -0.2728  0.0047  0.2775  1328.7773  0.156014 -460.169965 -460.160099 -460.159155 -460.205505  35.686 -1815.299451 -1825.994714 -1836.663622 -1687.834175
61815    gdb_61816               CC1(CC1)C(O)CC=O       2.87511    0.892660    0.839660   3.4329   79.59 -0.2424 -0.0193  0.2231  1479.0400  0.179242 -424.221535 -424.211179 -424.210235 -424.257485  37.571 -1983.993323 -1996.158840 -2008.013740 -1843.670388
61816    gdb_61817               CC1(CN1)C(O)CC=O       3.15925    0.937060    0.817000   4.0231   76.10 -0.2468 -0.0150  0.2318  1441.2897  0.168116 -440.265414 -440.255282 -440.254337 -440.301244  36.493 -1862.923619 -1874.340518 -1885.601794 -1728.902757
61817    gdb_61818               CC1(CO1)C(O)CC=O       3.33707    0.934220    0.798560   3.2385   72.29 -0.2449 -0.0212  0.2237  1428.0636  0.156016 -460.150698 -460.140943 -460.139999 -460.186143  35.192 -1803.209235 -1813.974152 -1824.643060 -1675.684346
61818    gdb_61819               OC(CC=O)C1(O)CC1       3.32884    0.925700    0.824090   2.7747   72.69 -0.2495 -0.0209  0.2286  1412.9561  0.155478 -460.148405 -460.138383 -460.137439 -460.183962  36.358 -1801.770357 -1812.367729 -1823.036637 -1674.315749
61819    gdb_61820                 CC(CC=O)C1CC1C       2.84062    0.867660    0.726810   2.9266   87.04 -0.2458 -0.0186  0.2272  1617.8948  0.203041 -388.295479 -388.284847 -388.283903 -388.332022  38.394 -2166.727081 -2180.497139 -2193.538031 -2013.661321
61820    gdb_61821                 CC(CC=O)C1CC1O       2.91186    0.899520    0.749040   4.2886   79.92 -0.2407 -0.0135  0.2273  1534.2835  0.179526 -424.219483 -424.209167 -424.208223 -424.255658  37.098 -1982.705674 -1994.896292 -2006.751192 -1842.523929
61821    gdb_61822                 CC(CC=O)C1CN1C       2.99138    0.878880    0.739570   2.4514   83.80 -0.2308 -0.0231  0.2076  1569.8280  0.191156 -404.326179 -404.315653 -404.314709 -404.362748  37.444 -2037.387436 -2050.334829 -2062.782725 -1890.715365
61822    gdb_61823                 CC(CC=O)C1OC1C       3.07495    0.833530    0.720860   2.4181   79.95 -0.2529 -0.0250  0.2279  1596.3986  0.178828 -424.222852 -424.212347 -424.211403 -424.259631  36.871 -1984.819752 -1996.891770 -2008.746670 -1845.017022
61823    gdb_61824                 CC(CC=O)N1CC1C       2.44931    0.958840    0.836270   3.7774   83.82 -0.2228 -0.0118  0.2110  1497.6327  0.191322 -404.326401 -404.315999 -404.315054 -404.363140  37.504 -2037.526743 -2050.551947 -2062.999216 -1890.961348
61824    gdb_61825                 CC(NC=O)C1CC1C       2.01361    1.335020    0.926470   3.5325   83.57 -0.2481  0.0337  0.2818  1348.9492  0.192918 -404.370729 -404.360315 -404.359371 -404.406984  37.614 -2065.342962 -2078.360636 -2090.808532 -1918.473853
61825    gdb_61826                 CC(NC=O)C1CC1O       2.51144    1.108290    0.890080   4.2725   76.50 -0.2498  0.0273  0.2771  1356.4771  0.169357 -440.293265 -440.283214 -440.282270 -440.329361  36.229 -1880.400372 -1891.868099 -1903.130003 -1746.546427
61826    gdb_61827                 CC(NC=O)C1CN1C       2.12274    1.328160    0.944000   2.9220   80.36 -0.2276  0.0287  0.2562  1310.0752  0.181148 -420.401496 -420.391276 -420.390331 -420.437520  36.616 -1936.045360 -1948.295591 -1960.149863 -1795.408671
61827    gdb_61828                 CC(NC=O)C1NC1C       1.97604    1.400010    0.929860   4.0155   80.20 -0.2449  0.0313  0.2762  1319.1160  0.181759 -420.414229 -420.404035 -420.403090 -420.450047  36.718 -1944.035432 -1956.301978 -1968.156251 -1803.269476
61828    gdb_61829                 CC(NC=O)C1OC1C       1.99271    1.419250    0.941290   3.0634   76.24 -0.2542  0.0245  0.2787  1290.2030  0.168847 -440.297981 -440.287841 -440.286897 -440.333847  36.048 -1883.359704 -1894.771583 -1906.033487 -1749.361433
61829    gdb_61830                 CC(OC=N)C1CC1O       2.47410    1.132420    0.844630   2.6703   78.05 -0.2606  0.0222  0.2828  1392.0565  0.168904 -440.265117 -440.255120 -440.254175 -440.301130  36.004 -1862.737249 -1874.238861 -1885.500138 -1728.831221
61830    gdb_61831                 CC(OC=N)C1OC1C       2.61861    0.976110    0.787490   2.4842   78.39 -0.2612  0.0212  0.2823  1493.0814  0.167978 -440.265963 -440.255677 -440.254732 -440.302746  36.003 -1863.268121 -1874.588384 -1885.849660 -1729.845275
61831    gdb_61832                 CC(OC=O)C1CC1C       2.27971    1.114260    0.819310   4.1672   80.47 -0.2709  0.0122  0.2830  1443.7172  0.179978 -424.244565 -424.234299 -424.233355 -424.280985  36.530 -1998.444855 -2010.666848 -2022.521748 -1858.416849
61832    gdb_61833                 CC(OC=O)C1CC1O       2.17577    1.232620    0.872400   5.6371   73.31 -0.2605  0.0194  0.2799  1341.3497  0.156740 -460.168526 -460.158705 -460.157761 -460.203793  35.221 -1814.396465 -1825.119967 -1835.788875 -1686.759880
61833    gdb_61834                 CC(OC=O)C1CN1C       2.43357    1.110850    0.830260   4.3831   77.41 -0.2390  0.0061  0.2450  1405.1648  0.168143 -440.274279 -440.264184 -440.263240 -440.310332  35.554 -1868.486486 -1879.926603 -1891.188507 -1734.605558
61834    gdb_61835                 CC(OC=O)C1NC1C       2.30019    1.091840    0.813680   3.6607   77.09 -0.2612  0.0104  0.2716  1436.2129  0.168647 -440.287856 -440.277689 -440.276744 -440.324535  35.694 -1877.006176 -1888.401112 -1899.662388 -1743.518069
61835    gdb_61836                 CC(OC=O)C1OC1C       2.36062    1.060290    0.809790   2.6035   73.47 -0.2766  0.0040  0.2807  1429.3594  0.155723 -460.169736 -460.159623 -460.158679 -460.206624  35.002 -1815.155751 -1825.696020 -1836.364928 -1688.536358
61836    gdb_61837                 CC1CC1C(O)CC=O       3.23472    0.797910    0.729200   3.6427   80.12 -0.2404 -0.0183  0.2220  1615.7810  0.179314 -424.220807 -424.210244 -424.209300 -424.257628  37.360 -1983.536496 -1995.572119 -2007.427019 -1843.760121
61837    gdb_61838                 CC1NC1C(O)CC=O       3.70446    0.781810    0.722330   3.6311   77.00 -0.2452 -0.0175  0.2277  1600.3531  0.168113 -440.264654 -440.254282 -440.253338 -440.301278  36.399 -1862.446712 -1873.713009 -1884.974913 -1728.924092
61838    gdb_61839                 CC1OC1C(O)CC=O       3.65988    0.784260    0.737100   2.6889   73.24 -0.2528 -0.0230  0.2298  1570.7780  0.155309 -460.147106 -460.136859 -460.135915 -460.183583  35.651 -1800.955223 -1811.411405 -1822.080313 -1674.077923
61839    gdb_61840                 CN(CC=O)C1CC1O       4.21020    0.772090    0.721320   3.8935   77.36 -0.2102 -0.0229  0.1873  1576.8330  0.167913 -440.240625 -440.230602 -440.229658 -440.276410  36.188 -1847.368298 -1858.853595 -1870.115499 -1713.319198
61840    gdb_61841                 CN1CC1C(O)CC=O       3.38640    0.810530    0.738620   2.2529   77.27 -0.2341 -0.0232  0.2110  1569.1683  0.167737 -440.251386 -440.241121 -440.240177 -440.287631  36.238 -1854.120923 -1865.454363 -1876.716267 -1720.360477
61841    gdb_61842                 OC(CC=O)C1CC1O       4.02055    0.816850    0.755750   2.4875   72.61 -0.2360 -0.0296  0.2064  1502.2043  0.156755 -460.145084 -460.135475 -460.134531 -460.180453  35.071 -1799.686399 -1810.542933 -1821.211841 -1672.113820
61842    gdb_61843                 CC(CC=O)C1CCC1       3.79088    0.775460    0.679670   2.8689   87.15 -0.2462 -0.0182  0.2280  1685.8265  0.204130 -388.297095 -388.286957 -388.286013 -388.333167  36.720 -2167.741136 -2181.821183 -2194.862075 -2014.379819
61843    gdb_61844                 CC(CC=O)C1CCO1       3.64056    0.830030    0.720320   3.7155   80.00 -0.2456 -0.0173  0.2283  1579.0203  0.180418 -424.221444 -424.211480 -424.210536 -424.257684  34.980 -1983.936219 -1996.347720 -2008.202620 -1843.795262
61844    gdb_61845                 CC(CC=O)C1COC1       3.83457    0.780690    0.687940   1.0597   79.32 -0.2516 -0.0257  0.2259  1619.8107  0.180347 -424.214227 -424.204231 -424.203287 -424.250667  34.891 -1979.407487 -1991.798907 -2003.653807 -1839.392031
61845    gdb_61846                 CC(NC=O)C1CCC1       2.32717    1.151760    0.871370   3.5722   83.53 -0.2465  0.0334  0.2799  1406.8060  0.194063 -404.372184 -404.362296 -404.361352 -404.407943  35.944 -2066.255988 -2079.603732 -2092.051628 -1919.075634
61846    gdb_61847                 CC(NC=O)C1CCO1       2.60265    1.129690    0.938880   2.9197   76.37 -0.2496  0.0319  0.2815  1318.5474  0.170593 -440.297430 -440.287893 -440.286949 -440.333283  33.882 -1883.013947 -1894.804214 -1906.066118 -1749.007518
61847    gdb_61848                 CC(NC=O)C1COC1       2.32166    1.194250    0.888290   4.7913   75.88 -0.2426  0.0246  0.2672  1340.0250  0.170353 -440.289155 -440.279444 -440.278500 -440.325066  34.086 -1877.821310 -1889.502390 -1900.764294 -1743.851276
61848    gdb_61849                 CC(OC=N)C1CCO1       2.56537    1.141310    0.921250   3.5355   77.73 -0.2472  0.0225  0.2698  1338.5789  0.169762 -440.264175 -440.254575 -440.253631 -440.299770  33.936 -1862.146135 -1873.896869 -1885.158773 -1727.977808
61849    gdb_61850                 CC(OC=N)C1COC1       3.14005    0.922720    0.763650   2.8307   77.82 -0.2520  0.0198  0.2718  1498.6858  0.169495 -440.259307 -440.249512 -440.248568 -440.295679  34.031 -1859.091421 -1870.719791 -1881.981695 -1725.410669
61850    gdb_61851                 CC(OC=O)C1CCC1       2.81179    0.957060    0.756410   4.1760   80.62 -0.2727  0.0124  0.2852  1522.0962  0.181010 -424.246221 -424.236410 -424.235466 -424.282725  34.896 -1999.484010 -2011.991519 -2023.846419 -1859.508715
61851    gdb_61852                 CC(OC=O)C1CCO1       2.50495    1.155800    0.920040   3.7837   72.96 -0.2550  0.0048  0.2598  1313.0316  0.157517 -460.167734 -460.158284 -460.157339 -460.203398  32.941 -1813.899478 -1824.855785 -1835.524066 -1686.512014
61852    gdb_61853                 CC(OC=O)C1COC1       2.90524    0.961130    0.773950   3.4084   72.98 -0.2578  0.0029  0.2607  1454.2412  0.157236 -460.162760 -460.153117 -460.152173 -460.199353  33.039 -1810.778248 -1821.613446 -1832.282354 -1683.973740
61853    gdb_61854                 CN(CC=O)C1COC1       4.75754    0.737900    0.722080   1.0052   76.28 -0.2284 -0.0310  0.1975  1585.6152  0.168762 -440.242651 -440.232897 -440.231953 -440.278846  34.010 -1848.639631 -1860.293729 -1871.555633 -1714.847810
61854    gdb_61855                 OC(CC=O)C1CCC1       4.28269    0.744920    0.708970   3.2963   80.14 -0.2426 -0.0198  0.2227  1636.6097  0.180742 -424.221883 -424.212060 -424.211115 -424.257645  35.447 -1984.211696 -1996.711675 -2008.565948 -1843.770789
61855    gdb_61856                 OC(CC=O)C1CCO1       3.96900    0.823620    0.724890   3.2773   72.84 -0.2480 -0.0196  0.2284  1538.2365  0.156816 -460.145894 -460.136159 -460.135215 -460.181972  33.793 -1800.194682 -1810.972149 -1821.641057 -1673.067006
61856    gdb_61857                 OC(CC=O)C1COC1       4.65123    0.787070    0.765890   3.3243   72.16 -0.2449 -0.0194  0.2255  1497.3444  0.157589 -460.139177 -460.129830 -460.128886 -460.174592  33.154 -1795.979704 -1807.000644 -1817.669552 -1668.435989
61857    gdb_61858                CC(=O)CC(O)CC=O       4.21313    0.703180    0.664570   2.6980   73.59 -0.2459 -0.0326  0.2134  1684.8793  0.154619 -460.189701 -460.179035 -460.178091 -460.227036  36.593 -1827.683968 -1837.877225 -1848.546133 -1701.345071
61858    gdb_61859                CC(CC(C)=O)NC=O       2.71300    0.949170    0.806220   4.1614   77.32 -0.2453 -0.0332  0.2121  1484.1402  0.168535 -440.340563 -440.330183 -440.329239 -440.376951  36.595 -1910.080293 -1921.341569 -1932.603473 -1776.409581
61859    gdb_61860                CC(CC(C)=O)OC=N       1.96471    1.174330    0.837510   3.7933   78.36 -0.2516 -0.0209  0.2307  1450.7276  0.167072 -440.312057 -440.301285 -440.300340 -440.349344  37.154 -1892.192521 -1903.207814 -1914.469091 -1759.085940
61860    gdb_61861                CC(CC(C)=O)OC=O       2.00337    1.167440    0.832290   5.2948   73.66 -0.2590 -0.0253  0.2337  1429.9879  0.154808 -460.215985 -460.205409 -460.204465 -460.252975  36.157 -1844.177415 -1854.427147 -1865.096055 -1717.622027
61861    gdb_61862                CC(CC(N)=O)NC=O       2.84356    0.952790    0.798060   5.3736   73.91 -0.2398  0.0104  0.2502  1450.2427  0.158614 -456.414087 -456.403973 -456.403029 -456.449998  36.004 -1807.613093 -1818.152107 -1828.821015 -1680.020433
61862    gdb_61863                CC(CC(N)=O)OC=N       1.88228    1.253230    0.878760   3.5565   74.65 -0.2516  0.0195  0.2711  1377.7748  0.157223 -456.384021 -456.373536 -456.372592 -456.420963  36.603 -1788.746407 -1799.052615 -1809.721523 -1661.800709
61863    gdb_61864                CC(CC(N)=O)OC=O       1.93378    1.231950    0.869010   5.2453   70.01 -0.2606  0.0147  0.2753  1362.0351  0.144966 -476.287906 -476.277633 -476.276689 -476.324376  35.631 -1740.704318 -1750.255005 -1760.330917 -1620.200000
61864    gdb_61865        CC(CC([O-])=O)NC=[NH2+]       2.55251    0.988000    0.740550   8.0512   77.00 -0.2374  0.0062  0.2436  1502.4535  0.158527 -456.395329 -456.385528 -456.384584 -456.430398  35.687 -1795.842279 -1806.577703 -1817.246611 -1667.721257
61865    gdb_61866                CC(CC=O)CC(C)=O       4.39575    0.655380    0.626950   3.5960   80.31 -0.2460 -0.0244  0.2216  1809.6552  0.177807 -424.265706 -424.254652 -424.253707 -424.303447  38.002 -2011.711023 -2023.438539 -2035.292811 -1872.511956
61866    gdb_61867                CC(CC=O)CC(N)=O       4.47840    0.659080    0.640760   4.6540   76.67 -0.2463 -0.0206  0.2257  1749.3692  0.167577 -440.337401 -440.326410 -440.325466 -440.375245  37.685 -1908.096109 -1918.973978 -1930.235882 -1775.339050
61867    gdb_61868                CC(CC=O)NC(C)=O       1.72677    1.406430    0.925060   4.2129   77.04 -0.2430 -0.0140  0.2290  1353.6333  0.167488 -440.337526 -440.326620 -440.325676 -440.375262  37.369 -1908.174548 -1919.105755 -1930.367659 -1775.349718
61868    gdb_61869                CC(CC=O)NC(N)=O       2.24765    1.004820    0.784840   1.6514   73.51 -0.2502 -0.0233  0.2269  1477.5067  0.157286 -456.399418 -456.389013 -456.388069 -456.436037  36.713 -1798.408164 -1808.764572 -1819.433480 -1671.259780
61869    gdb_61870                CC(CC=O)OC(C)=N       2.40012    0.934630    0.771380   3.4023   77.83 -0.2457 -0.0207  0.2249  1541.9487  0.167306 -440.313054 -440.302371 -440.301426 -440.350132  36.953 -1892.818148 -1903.889289 -1915.150565 -1759.580417
61870    gdb_61871                CC(CC=O)OC(C)=O       2.43538    0.932910    0.769650   2.8750   73.44 -0.2524 -0.0268  0.2256  1522.9564  0.154802 -460.217684 -460.207002 -460.206058 -460.255183  36.114 -1845.243553 -1855.426769 -1866.095677 -1719.007567
61871    gdb_61872                CC(CC=O)OC(N)=O       2.50104    0.934940    0.774020   3.8906   69.63 -0.2493 -0.0239  0.2254  1485.3338  0.144546 -476.282373 -476.272040 -476.271096 -476.319064  35.757 -1737.232311 -1746.745348 -1756.821260 -1616.866672
61872    gdb_61873                CC(=O)CN(C)CC=O       4.01855    0.705050    0.684350   1.1910   77.26 -0.2379 -0.0380  0.1999  1670.3160  0.166254 -440.292126 -440.281285 -440.280341 -440.329630  36.976 -1879.685639 -1890.657634 -1901.919538 -1746.715227
61873    gdb_61874                CN(CC=O)CC(=O)N       4.26615    0.699940    0.692230   1.8110   73.75 -0.2393 -0.0378  0.2015  1637.6013  0.156554 -456.367783 -456.357399 -456.356455 -456.404248  36.285 -1778.556916 -1788.926503 -1799.595411 -1651.311896
61874    gdb_61875                NC(=O)CC(O)CC=O       4.67045    0.698100    0.633210   1.1552   69.97 -0.2433 -0.0318  0.2115  1679.2913  0.145049 -476.264592 -476.254454 -476.253510 -476.301061  35.612 -1726.074574 -1735.709974 -1745.785886 -1605.569628
61875    gdb_61876                 CC(CC1CC1)NC=O       2.32911    0.970070    0.790560   3.5531   83.86 -0.2471  0.0344  0.2815  1545.3647  0.193408 -404.368816 -404.358612 -404.357668 -404.405609  36.844 -2064.142537 -2077.291988 -2089.739884 -1917.611028
61876    gdb_61877                 CC(CC1CC1)OC=O       2.29426    0.955810    0.743730   3.9921   80.49 -0.2738  0.0113  0.2851  1578.1042  0.180441 -424.244019 -424.233929 -424.232985 -424.280621  35.838 -1998.102235 -2010.434670 -2022.289570 -1858.188436
61877    gdb_61878                 CC(CC1CO1)NC=O       2.98297    0.957470    0.778080   4.6112   76.94 -0.2433  0.0348  0.2781  1476.7508  0.169938 -440.293771 -440.284102 -440.283158 -440.328990  34.835 -1880.717892 -1892.425327 -1903.687231 -1746.313621
61878    gdb_61879                 CC(CC1CO1)OC=N       2.59253    0.876560    0.715400   4.0501   78.05 -0.2604  0.0200  0.2804  1602.6615  0.168673 -440.261362 -440.251350 -440.250405 -440.297771  35.111 -1860.380952 -1871.873152 -1883.134429 -1726.723418
61879    gdb_61880                 CC(CC1CO1)OC=O       2.42127    0.916540    0.726290   3.8711   73.18 -0.2718  0.0029  0.2747  1555.0710  0.156447 -460.164731 -460.154881 -460.153937 -460.201161  34.110 -1812.015069 -1822.720372 -1833.389280 -1685.108276
61880    gdb_61881                 CC(CC=O)CC1CC1       4.49895    0.632920    0.612020   2.8235   87.29 -0.2468 -0.0191  0.2276  1881.8290  0.203445 -388.293268 -388.282750 -388.281806 -388.330231  37.692 -2165.339659 -2179.181252 -2192.222144 -2012.537452
61881    gdb_61882                 CC(CC=O)CC1CO1       5.32341    0.642240    0.602260   3.5829   80.29 -0.2494 -0.0217  0.2276  1818.7930  0.179462 -424.216152 -424.205899 -424.204955 -424.252792  35.962 -1980.615442 -1992.845592 -2004.700492 -1840.725488
61882    gdb_61883                 CC(CC=O)CN1CC1       4.68367    0.651420    0.628700   3.3448   84.64 -0.2400 -0.0197  0.2204  1815.6347  0.191599 -404.328168 -404.317838 -404.316894 -404.364778  36.640 -2038.635551 -2051.705936 -2064.153832 -1891.989208
61883    gdb_61884                 CC(CC=O)OC1CC1       3.06510    0.833450    0.689570   3.2540   80.56 -0.2386 -0.0176  0.2210  1644.0016  0.179029 -424.213709 -424.203456 -424.202512 -424.250436  36.447 -1979.082437 -1991.312588 -2003.167488 -1839.247077
61884    gdb_61885                 CC(CN1CC1)NC=O       3.25636    0.865930    0.757670   4.3500   81.58 -0.2414  0.0337  0.2752  1552.7374  0.182133 -420.404511 -420.394733 -420.393789 -420.439914  35.452 -1937.937300 -1950.464889 -1962.319789 -1796.910927
61885    gdb_61886                 CC(CN1CC1)OC=O       2.03910    1.156680    0.816930   5.2267   77.84 -0.2490  0.0214  0.2704  1445.3154  0.168927 -440.277113 -440.267374 -440.266430 -440.312627  34.681 -1870.264847 -1881.928356 -1893.190260 -1736.045692
61886    gdb_61887                 CN(CC=O)CC1CN1       5.58534    0.656620    0.618030   2.5698   81.12 -0.2315 -0.0278  0.2037  1787.2881  0.180800 -420.363651 -420.353646 -420.352702 -420.399546  35.591 -1912.297282 -1924.682427 -1936.537327 -1771.579644
61887    gdb_61888                 CN(CC=O)CC1CO1       5.66642    0.658730    0.621490   3.1531   77.53 -0.2304 -0.0268  0.2036  1760.1134  0.167840 -440.246371 -440.236349 -440.235405 -440.282524  34.984 -1850.973965 -1862.459890 -1873.721794 -1717.155788
61888    gdb_61889                 OC(CC=O)CC1CC1       4.16140    0.644150    0.616430   3.3036   80.39 -0.2424 -0.0200  0.2223  1845.4955  0.179934 -424.219444 -424.209223 -424.208279 -424.256008  36.491 -1982.681201 -1994.931432 -2006.786332 -1842.743557
61889    gdb_61890                 OC(CC=O)CC1CN1       5.53545    0.658520    0.616580   3.1730   76.73 -0.2441 -0.0198  0.2243  1772.8221  0.169341 -440.261736 -440.251861 -440.250917 -440.297721  35.149 -1860.615641 -1872.193809 -1883.455713 -1726.692042
61890    gdb_61891                 OC(CC=O)CC1CO1       5.45018    0.675590    0.636340   4.7745   73.31 -0.2406 -0.0156  0.2250  1714.3938  0.156645 -460.145412 -460.135693 -460.134748 -460.181487  34.235 -1799.892222 -1810.679730 -1821.348010 -1672.762664
61891    gdb_61892                 OC(CC=O)CN1CC1       4.71209    0.661250    0.639380   4.3845   77.77 -0.2415 -0.0155  0.2260  1765.3594  0.168796 -440.257266 -440.247420 -440.246476 -440.293511  34.886 -1857.810676 -1869.407042 -1880.668946 -1724.050230
61892    gdb_61893                CC(=O)C(O)CCC#C       3.39189    0.751990    0.656330   2.6302   78.92 -0.2592 -0.0315  0.2277  1687.9603  0.155073 -423.016744 -423.006220 -423.005276 -423.053229  37.322 -1855.827747 -1866.110737 -1876.779645 -1729.211491
61893    gdb_61894                CC(=O)C(O)CCC#N       3.43511    0.749100    0.655220   3.9708   73.71 -0.2811 -0.0424  0.2387  1656.1120  0.144917 -439.125280 -439.115170 -439.114226 -439.161484  35.142 -1775.330893 -1784.984491 -1795.060403 -1654.915681
61894    gdb_61895                CC(CCC#C)C(C)=O       3.45643    0.711000    0.654270   2.8206   85.47 -0.2423 -0.0127  0.2296  1769.3471  0.178319 -387.084943 -387.073820 -387.072876 -387.122438  39.146 -2034.956466 -2046.641311 -2058.496211 -1895.859056
61895    gdb_61896                CC(CCC#C)C(N)=O       3.13194    0.735490    0.679320   3.4257   82.02 -0.2441  0.0290  0.2731  1700.0914  0.167952 -403.157554 -403.146435 -403.145491 -403.195348  38.865 -1931.916351 -1942.714526 -1953.976430 -1799.383940
61896    gdb_61897                CC(CCC#N)C(C)=O       3.50962    0.708800    0.651190   5.6910   80.34 -0.2535 -0.0229  0.2306  1738.3037  0.168137 -403.193450 -403.182718 -403.181773 -403.230649  37.012 -1954.441414 -1965.482435 -1976.743711 -1821.535635
61897    gdb_61898                CC(CCC#N)C(N)=O       3.24253    0.724530    0.676870   5.8427   76.90 -0.2552  0.0176  0.2728  1674.0323  0.157856 -419.265921 -419.255250 -419.254305 -419.303605  36.667 -1851.313447 -1861.503566 -1872.171846 -1725.089384
61898    gdb_61899        CC([NH2+]CC#C)C([O-])=O       3.48567    0.802540    0.684800   4.7746   74.82 -0.2505  0.0100  0.2604  1593.0311  0.145564 -439.077849 -439.067929 -439.066985 -439.113765  35.253 -1745.567513 -1755.340338 -1765.416250 -1624.971579
61899    gdb_61900                CC(NCC#N)C(C)=O       3.48248    0.762650    0.687040   5.9411   77.42 -0.2427 -0.0280  0.2147  1647.8499  0.156599 -419.228073 -419.217549 -419.216605 -419.264687  36.392 -1827.563487 -1837.845849 -1848.514757 -1700.667989
61900    gdb_61901                CC(NCC#N)C(N)=O       3.43932    0.771270    0.700750   6.5211   73.84 -0.2411  0.0130  0.2541  1597.4435  0.146623 -435.300193 -435.289949 -435.289005 -435.336507  35.846 -1724.215264 -1733.784149 -1743.860061 -1603.508888
61901    gdb_61902                CC(OCC#C)C(C)=O       3.23591    0.852560    0.700500   2.3797   78.87 -0.2452 -0.0165  0.2287  1582.6643  0.153770 -422.999467 -422.988624 -422.987680 -423.036896  37.636 -1844.986274 -1855.069089 -1865.737997 -1718.962387
61902    gdb_61903                CC(OCC#C)C(N)=O       2.64338    0.978390    0.917000   2.7941   73.93 -0.2373  0.0221  0.2594  1364.7714  0.144545 -439.075608 -439.065320 -439.064376 -439.111738  36.765 -1744.161266 -1753.703167 -1763.779079 -1623.699618
61903    gdb_61904                CC(OCC#N)C(C)=O       3.58317    0.888880    0.752660   3.3441   73.14 -0.2549 -0.0262  0.2287  1469.8004  0.143716 -439.104901 -439.094526 -439.093582 -439.142647  35.505 -1762.542887 -1772.030195 -1782.106107 -1643.095293
61904    gdb_61905                CC(OCC#N)C(N)=O       2.66462    0.977020    0.914760   4.7921   69.15 -0.2520  0.0004  0.2524  1339.8033  0.134185 -455.180582 -455.170664 -455.169720 -455.216503  34.745 -1661.429224 -1670.314124 -1679.797040 -1547.213801
61905    gdb_61906                CC(=O)N(C)CCC#C       3.50678    0.825980    0.709600   3.7106   83.26 -0.2370  0.0284  0.2654  1611.0333  0.167948 -403.147336 -403.136498 -403.135553 -403.184234  37.843 -1925.504464 -1936.478969 -1947.740245 -1792.409805
61906    gdb_61907                CN(CCC#C)C(=O)N       3.59279    0.830160    0.710840   3.9779   79.39 -0.2336  0.0520  0.2856  1574.6403  0.157664 -419.210183 -419.199689 -419.198745 -419.246515  37.207 -1816.337351 -1826.638538 -1837.307446 -1689.264896
61907    gdb_61908                CC(=O)N(C)CCC#N       3.49422    0.832180    0.712370   6.1395   78.06 -0.2531  0.0151  0.2682  1572.4870  0.157657 -419.255707 -419.245222 -419.244277 -419.292467  35.771 -1844.904070 -1855.210906 -1865.879186 -1718.100189
61908    gdb_61909                CN(CCC#N)C(=O)N       3.57693    0.837680    0.714590   6.6478   74.27 -0.2498  0.0347  0.2844  1534.4953  0.147414 -435.318824 -435.308683 -435.307738 -435.355021  35.127 -1735.906385 -1745.539903 -1755.615187 -1615.126590
61909    gdb_61910                NC(=O)C(O)CCC#C       3.52405    0.746910    0.664660   3.8763   75.03 -0.2563  0.0120  0.2683  1654.4552  0.144875 -439.088740 -439.078399 -439.077455 -439.124930  36.974 -1752.401714 -1761.910358 -1771.986270 -1631.977717
61910    gdb_61911                NC(=O)C(O)CCC#N       3.56581    0.744620    0.664060   4.9998   69.97 -0.2792  0.0000  0.2792  1621.4498  0.134773 -455.197443 -455.187553 -455.186608 -455.233310  34.751 -1672.009653 -1680.912123 -1690.394412 -1557.760345
61911    gdb_61912        [NH3+]C(CCC#C)C([O-])=O       3.67999    0.737290    0.640970   4.8735   74.25 -0.2533  0.0115  0.2648  1677.2471  0.146211 -439.086106 -439.076281 -439.075337 -439.121777  35.397 -1750.748855 -1760.581294 -1770.657206 -1629.999181
61912    gdb_61913        [NH3+]C(CCC#N)C([O-])=O       3.71860    0.733800    0.638900   5.7041   69.28 -0.2654 -0.0015  0.2639  1646.9352  0.135967 -455.193323 -455.183872 -455.182927 -455.228811  33.334 -1669.424316 -1678.602263 -1688.084551 -1554.937182
61913    gdb_61914                 CC(CCC#C)C1CC1       3.46187    0.709440    0.619980   0.8720   92.45 -0.2554  0.0591  0.3145  1839.9230  0.203524 -351.115932 -351.105384 -351.104440 -351.152141  39.019 -2190.735575 -2204.558971 -2217.599863 -2037.716251
61914    gdb_61915                 CC(CCC#C)C1CO1       3.39036    0.728650    0.630910   2.1886   85.33 -0.2581  0.0566  0.3146  1771.7247  0.179604 -387.038517 -387.028170 -387.027225 -387.074763  37.281 -2005.823733 -2017.995525 -2029.849798 -1865.942565
61915    gdb_61916                 CC(CCC#C)N1CC1       3.35892    0.774760    0.694130   1.9289   89.56 -0.2282  0.0640  0.2922  1691.0859  0.191822 -367.148683 -367.138353 -367.137408 -367.184784  38.035 -2062.682951 -2075.753964 -2088.201232 -1915.973230
61916    gdb_61917                 CC(CCC#N)C1CC1       3.48903    0.707150    0.618570   4.2844   87.33 -0.2864  0.0388  0.3253  1807.5466  0.193355 -367.225126 -367.214960 -367.214016 -367.261153  36.878 -2110.651622 -2123.825546 -2136.273442 -1963.895465
61917    gdb_61918                 CC(CCC#N)C1CO1       3.40989    0.727200    0.630320   5.3232   80.18 -0.2755  0.0361  0.3115  1738.2771  0.169438 -403.147226 -403.137264 -403.136320 -403.183280  35.141 -1925.435438 -1936.959641 -1948.221545 -1791.811161
61918    gdb_61919                 CC(CCC#N)N1CC1       3.33127    0.778910    0.695580   5.2015   84.47 -0.2413  0.0446  0.2858  1653.6722  0.181681 -383.258596 -383.248656 -383.247712 -383.294521  35.872 -1983.050177 -1995.476737 -2007.331638 -1842.607387
61919    gdb_61920                 CC(NCC#N)C1CC1       4.03769    0.710450    0.651440   4.4297   84.15 -0.2419  0.0261  0.2680  1736.2963  0.182244 -383.256687 -383.246738 -383.245794 -383.292566  36.130 -1981.852262 -1994.273175 -2006.128075 -1841.380607
61920    gdb_61921                 CC(NCC#N)C1CN1       3.23759    0.784110    0.663760   4.9958   80.82 -0.2486  0.0209  0.2695  1669.6409  0.170769 -399.297998 -399.288094 -399.287150 -399.333993  35.251 -1859.171115 -1870.731086 -1881.992990 -1725.149625
61921    gdb_61922                 CC(NCC#N)C1CO1       2.76808    0.908300    0.741050   4.6060   76.60 -0.2457  0.0224  0.2681  1520.2890  0.158279 -419.182403 -419.172754 -419.171810 -419.217813  34.292 -1798.905151 -1809.736584 -1820.405492 -1671.254132
61922    gdb_61923                 CC(OCC#C)C1CC1       3.24925    0.808370    0.682710   1.2829   86.06 -0.2512  0.0364  0.2876  1676.6663  0.179232 -387.030107 -387.019774 -387.018830 -387.066401  37.447 -2000.546383 -2012.726960 -2024.581860 -1860.695334
61923    gdb_61924                 CC(OCC#C)C1CN1       2.63706    0.974600    0.781990   2.5558   81.62 -0.2376  0.0249  0.2625  1495.5287  0.168559 -403.071552 -403.061477 -403.060533 -403.107565  36.193 -1877.949322 -1889.402616 -1900.664520 -1744.299317
61924    gdb_61925                 CC(OCC#C)C1CO1       2.84294    0.936510    0.763930   2.4052   78.28 -0.2530  0.0291  0.2821  1501.4084  0.155396 -422.950504 -422.940436 -422.939492 -422.986964  35.531 -1814.261551 -1824.830685 -1835.499593 -1687.629607
61925    gdb_61926                 CC(OCC#N)C1CC1       2.35148    1.072950    0.863310   3.2777   79.41 -0.2794  0.0133  0.2926  1410.7188  0.169200 -403.138817 -403.128935 -403.127991 -403.175022  35.349 -1920.158715 -1931.733118 -1942.995022 -1786.629192
61926    gdb_61927                 CC(OCC#N)C1CN1       2.50833    1.081890    0.898640   2.8163   75.71 -0.2459  0.0021  0.2480  1348.9534  0.158516 -419.178426 -419.168835 -419.167890 -419.214182  34.097 -1796.409547 -1807.277376 -1817.945656 -1668.975647
61927    gdb_61928                 CC(OCC#N)C1CO1       4.41323    0.814680    0.742870   2.8628   72.48 -0.2757  0.0048  0.2806  1495.0220  0.145435 -439.056754 -439.047157 -439.046213 -439.093676  33.466 -1732.330211 -1742.305721 -1752.381633 -1612.365550
61928    gdb_61929                 CN(CCC#N)C1CC1       4.27593    0.704900    0.649640   4.2031   84.32 -0.2162  0.0365  0.2527  1734.8874  0.181700 -383.250793 -383.240732 -383.239788 -383.287083  35.993 -1978.153724 -1990.504356 -2002.359256 -1837.939976
61929    gdb_61930                 OC(CCC#C)C1CC1       4.61111    0.672650    0.635780   1.2661   85.29 -0.2547  0.0573  0.3121  1791.4700  0.180212 -387.042659 -387.032481 -387.031537 -387.078495  37.607 -2008.422876 -2020.700717 -2032.555617 -1868.284428
61930    gdb_61931                 OC(CCC#C)C1CN1       4.72417    0.672170    0.635750   1.7069   81.40 -0.2441  0.0489  0.2929  1760.4038  0.169400 -403.083514 -403.073581 -403.072637 -403.119080  36.393 -1885.455585 -1896.997985 -1908.259889 -1751.525084
61931    gdb_61932                 OC(CCC#C)C1CO1       3.79800    0.713270    0.630670   1.5878   78.20 -0.2565  0.0549  0.3114  1736.8587  0.156010 -422.963383 -422.953306 -422.952362 -422.999371  36.058 -1822.343239 -1832.906726 -1843.575634 -1695.415111
61932    gdb_61933                 OC(CCC#N)C1CC1       4.67473    0.670220    0.635060   3.8380   80.29 -0.2826  0.0385  0.3211  1757.8504  0.170109 -403.151682 -403.141926 -403.140982 -403.187292  35.397 -1928.231618 -1939.885088 -1951.146992 -1794.328728
61933    gdb_61934                 OC(CCC#N)C1CN1       4.79699    0.668900    0.634480   2.2134   76.46 -0.2545  0.0315  0.2859  1728.2594  0.159210 -419.191850 -419.182313 -419.181369 -419.227199  34.243 -1804.833228 -1815.734942 -1826.403850 -1677.143932
61934    gdb_61935                 OC(CCC#N)C1CO1       3.86498    0.709990    0.629750   4.5285   73.20 -0.2771  0.0359  0.3130  1703.8859  0.145888 -439.072030 -439.062371 -439.061427 -439.107763  33.871 -1741.916038 -1751.852643 -1761.928555 -1621.205270
61935    gdb_61936                  CC(CC#C)NCC#N       2.13728    0.955430    0.691260   4.3699   82.57 -0.2484  0.0238  0.2722  1597.0075  0.157180 -382.041170 -382.030869 -382.029925 -382.077375  36.578 -1846.956025 -1857.378949 -1868.047857 -1720.059900
61936    gdb_61937                  CC(CC#C)OCC#C       2.13692    0.979980    0.714860   1.5908   83.73 -0.2528  0.0331  0.2859  1584.4049  0.154192 -385.809975 -385.799261 -385.798317 -385.846902  38.074 -1862.754191 -1872.918582 -1883.587490 -1736.671318
61937    gdb_61938                  CC(CC#C)OCC#N       2.13281    1.132950    0.834280   3.1968   77.96 -0.2668  0.0120  0.2788  1393.4076  0.144258 -401.918814 -401.908583 -401.907639 -401.955247  35.956 -1782.447472 -1792.025769 -1802.101682 -1662.431983
61938    gdb_61939                  CC(CC#N)NCC#C       2.15483    1.037500    0.828240   3.5254   81.22 -0.2452  0.0269  0.2721  1442.9805  0.157532 -382.043219 -382.032991 -382.032047 -382.079445  36.534 -1848.241791 -1858.710523 -1869.379431 -1721.358843
61939    gdb_61940                  CC(CC#N)NCC#N       2.20727    0.932700    0.686630   6.0743   77.60 -0.2633  0.0116  0.2750  1581.6975  0.146882 -398.147477 -398.137509 -398.136565 -398.183610  34.564 -1765.060453 -1774.803157 -1784.879069 -1644.496521
61940    gdb_61941                  CC(CC#N)OCC#C       2.15838    0.983540    0.718770   4.4428   78.98 -0.2653  0.0231  0.2884  1552.7554  0.144045 -401.918535 -401.908209 -401.907265 -401.955237  35.931 -1782.272397 -1791.791081 -1801.866993 -1662.425708
61941    gdb_61942                  CC(CC#N)OCC#N       2.23351    1.127270    0.839970   3.6067   72.86 -0.2956  0.0012  0.2967  1358.5573  0.134046 -418.026413 -418.016559 -418.015615 -418.062602  33.839 -1701.362642 -1710.288330 -1719.771246 -1587.571415
61942    gdb_61943                  CC(CCC#C)CC#C       5.48770    0.587760    0.553350   0.1950   91.55 -0.2582  0.0502  0.3084  1971.9084  0.178613 -349.896387 -349.885482 -349.884538 -349.932954  39.563 -2053.311732 -2065.134002 -2076.988902 -1913.888017
61943    gdb_61944                  CC(CCC#C)CC#N       5.52530    0.587570    0.552800   3.3272   86.23 -0.2691  0.0306  0.2997  1937.7694  0.168462 -366.005049 -365.994524 -365.993579 -366.041451  37.409 -1972.893944 -1984.065486 -1995.326763 -1839.744064
61944    gdb_61945                  CC(CCC#N)CC#C       5.54336    0.585850    0.552080   3.6393   86.28 -0.2703  0.0342  0.3045  1937.8725  0.168468 -366.005017 -365.994502 -365.993557 -366.041386  37.402 -1972.873863 -1984.051681 -1995.312958 -1839.703276
61945    gdb_61946                  CC(CCC#N)CC#N       5.58370    0.585620    0.551510   0.8871   80.99 -0.3242  0.0203  0.3444  1903.8958  0.158272 -382.112746 -382.102600 -382.101655 -382.148953  35.294 -1891.870609 -1902.390797 -1913.059078 -1764.975739
61946    gdb_61947                  CN(CCC#C)CC#N       5.54313    0.617090    0.586080   3.4921   83.49 -0.2423  0.0179  0.2602  1842.5793  0.156815 -382.030897 -382.020556 -382.019612 -382.067238  36.337 -1840.509625 -1850.907449 -1861.576357 -1713.698841
61947    gdb_61948                  CN(CCC#N)CC#C       5.60971    0.613960    0.584190   3.7944   83.65 -0.2373  0.0271  0.2644  1844.3855  0.156789 -382.031961 -382.021615 -382.020671 -382.068339  36.331 -1841.177294 -1851.571981 -1862.240889 -1714.389729
61948    gdb_61949                  CN(CCC#N)CC#N       5.53659    0.615410    0.586140   1.5673   78.31 -0.2567  0.0072  0.2639  1808.4481  0.146540 -398.138214 -398.128220 -398.127276 -398.174466  34.285 -1759.247837 -1768.974226 -1779.050138 -1638.758579
61949    gdb_61950                  NC(CCC#N)CC#N       5.88143    0.584840    0.553780   1.4222   77.92 -0.2685  0.0212  0.2897  1881.6800  0.147207 -398.155423 -398.145351 -398.144406 -398.191482  35.043 -1770.046639 -1779.724083 -1789.799368 -1649.436272
61950    gdb_61951                  OC(CCC#C)CC#C       6.39573    0.589030    0.559260   1.3100   84.51 -0.2551  0.0436  0.2987  1921.3980  0.154948 -385.821836 -385.811178 -385.810234 -385.858145  38.371 -1870.197076 -1880.396607 -1891.065515 -1743.726402
61951    gdb_61952                  OC(CCC#C)CC#N       6.43443    0.588280    0.558520   4.1849   79.33 -0.2684  0.0241  0.2925  1888.7296  0.144779 -401.929760 -401.919506 -401.918562 -401.965868  36.199 -1789.316186 -1798.880050 -1808.955962 -1669.096756
61952    gdb_61953                  OC(CCC#N)CC#C       6.51072    0.587770    0.558620   3.4857   79.35 -0.2711  0.0324  0.3035  1885.2210  0.144814 -401.930580 -401.920327 -401.919382 -401.966658  36.190 -1789.830743 -1799.395235 -1809.470520 -1669.592489
61953    gdb_61954                  OC(CCC#N)CC#N       6.53629    0.586880    0.557790   1.2055   74.21 -0.3060  0.0131  0.3191  1853.1672  0.134632 -418.037389 -418.027548 -418.026604 -418.073242  34.041 -1708.250180 -1717.184026 -1726.666942 -1594.248110
61954    gdb_61955                  CC(CC=O)NCC#N       2.27977    0.955980    0.711640   5.8827   77.66 -0.2470 -0.0379  0.2091  1558.9483  0.157148 -419.220054 -419.209857 -419.208913 -419.256325  35.327 -1822.531492 -1833.019050 -1843.687958 -1695.420759
61955    gdb_61956                  CC(CC=O)OCC#C       2.29944    0.853050    0.652850   3.1488   79.50 -0.2438 -0.0199  0.2239  1685.1071  0.154138 -422.988608 -422.977883 -422.976938 -423.026195  36.895 -1838.172154 -1848.329015 -1858.997295 -1712.247413
61956    gdb_61957                  CC(CC=O)OCC#N       4.05476    0.745740    0.654650   0.7896   73.83 -0.2552 -0.0305  0.2248  1632.4783  0.144044 -439.094589 -439.084318 -439.083373 -439.132068  34.777 -1756.072014 -1765.624583 -1775.699868 -1636.456876
61957    gdb_61958                  CC(CCC#C)CC=O       5.41161    0.560470    0.528590   2.0760   86.45 -0.2505 -0.0236  0.2269  2032.5125  0.178415 -387.073289 -387.062335 -387.061391 -387.110749  38.366 -2027.643476 -2039.434370 -2051.289270 -1888.524104
61958    gdb_61959                  CC(CCC#C)NC=O       2.37432    0.884460    0.697190   3.5710   82.84 -0.2535  0.0272  0.2807  1628.8698  0.168357 -403.149670 -403.139035 -403.138090 -403.186679  37.570 -1926.969070 -1938.070959 -1949.332236 -1793.944065
61959    gdb_61960                  CC(CCC#C)OC=O       2.71075    0.771080    0.624970   3.8315   79.79 -0.2659  0.0039  0.2698  1743.2662  0.155426 -423.023568 -423.013085 -423.012141 -423.060421  36.484 -1860.109868 -1870.418586 -1881.087494 -1733.724536
61960    gdb_61961                  CC(CCC#N)CC=O       5.48161    0.558520    0.527210   2.3342   81.27 -0.2600 -0.0321  0.2279  1997.7038  0.168249 -403.181496 -403.170922 -403.169978 -403.218802  36.235 -1946.940171 -1958.080339 -1969.342243 -1814.101536
61961    gdb_61962                  CC(CCC#N)NC=O       2.30223    0.928280    0.713300   5.4981   77.56 -0.2659  0.0144  0.2803  1564.1563  0.158162 -419.258685 -419.248434 -419.247490 -419.295434  35.441 -1846.772792 -1857.226465 -1867.895373 -1719.962008
61962    gdb_61963                  CC(CCC#N)OC=N       2.86101    0.754500    0.621080   5.5180   79.60 -0.2737  0.0108  0.2845  1745.8980  0.157469 -419.228601 -419.218340 -419.217396 -419.265230  35.362 -1827.894811 -1838.342209 -1849.011117 -1701.008727
61963    gdb_61964                  CC(CCC#N)OC=O       2.73528    0.768510    0.623800   4.6477   74.71 -0.2903 -0.0073  0.2830  1710.9037  0.145246 -439.131343 -439.121264 -439.120320 -439.167814  34.368 -1779.135480 -1788.808531 -1798.884443 -1658.887812
61964    gdb_61965                  CN(CCC#C)CC=O       5.31344    0.584700    0.552540   2.0824   83.53 -0.2324 -0.0286  0.2038  1950.8924  0.166821 -403.103278 -403.092550 -403.091606 -403.140442  37.346 -1897.857672 -1908.901203 -1920.163107 -1764.929931
61965    gdb_61966                  CN(CCC#N)CC=O       5.33876    0.582650    0.551410   2.1164   78.44 -0.2463 -0.0374  0.2089  1917.3231  0.156581 -419.211057 -419.200691 -419.199747 -419.248036  35.279 -1816.885794 -1827.267302 -1837.936210 -1690.219337
61966    gdb_61967                  OC(CCC#C)CC=O       5.35103    0.565360    0.531540   2.5370   79.40 -0.2469 -0.0250  0.2219  1993.3934  0.154982 -422.999834 -422.989228 -422.988283 -423.036788  37.102 -1845.216570 -1855.448104 -1866.116385 -1718.894616
61967    gdb_61968                  OC(CCC#N)CC=O       5.46227    0.562680    0.530110   2.0729   74.35 -0.2578 -0.0343  0.2235  1959.3201  0.144825 -439.107966 -439.097762 -439.096818 -439.144708  34.942 -1764.466202 -1774.060814 -1784.136726 -1644.388590
61968    gdb_61969                CC(=N)OCC(N)C#N       3.89133    0.765660    0.670280   5.7199   74.49 -0.2645  0.0149  0.2794  1640.8883  0.146520 -435.280233 -435.269991 -435.269047 -435.316700  35.384 -1711.690185 -1721.260325 -1731.336237 -1591.079817
61969    gdb_61970                CC(=N)OCC(O)C#C       2.85740    0.881290    0.735070   2.1520   75.38 -0.2649  0.0254  0.2904  1553.4495  0.144076 -439.051779 -439.041265 -439.040321 -439.088523  36.692 -1729.208354 -1738.608438 -1748.684350 -1609.131996
61970    gdb_61971                CC(=N)OCC(O)C#N       2.90048    0.881960    0.730880   2.2521   70.65 -0.2798 -0.0029  0.2769  1527.7714  0.133681 -455.153150 -455.143087 -455.142143 -455.189333  34.631 -1644.215397 -1653.009308 -1662.492224 -1530.164381
61971    gdb_61972                CC(=O)CCC(O)C#C       3.87091    0.687630    0.619000   1.2732   78.68 -0.2453 -0.0099  0.2354  1789.1913  0.154464 -423.011188 -423.000319 -422.999374 -423.048752  37.897 -1852.341307 -1862.407806 -1873.076087 -1726.402133
61972    gdb_61973                CC(=O)CCC(O)C#N       3.90513    0.684360    0.619620   4.5126   73.58 -0.2574 -0.0214  0.2361  1760.3294  0.144156 -439.117071 -439.106573 -439.105629 -439.154479  35.833 -1770.179671 -1779.589796 -1789.665708 -1650.519980
61973    gdb_61974                CC(=O)NCC(N)C#N       4.32790    0.792730    0.708320   5.6131   74.17 -0.2450  0.0048  0.2497  1563.1536  0.146784 -435.305699 -435.295254 -435.294309 -435.342853  35.845 -1727.670329 -1737.113084 -1747.188369 -1607.491060
61974    gdb_61975                CC(=O)NCC(O)C#C       3.86723    0.756010    0.657440   3.1494   76.84 -0.2438  0.0175  0.2612  1669.6773  0.144373 -439.081096 -439.070435 -439.069491 -439.118924  36.910 -1747.605035 -1756.912876 -1766.988788 -1628.208897
61975    gdb_61976                CC(=O)NCC(O)C#N       3.80919    0.764090    0.666690   4.5865   71.55 -0.2578 -0.0027  0.2551  1625.8182  0.133887 -455.185445 -455.175107 -455.174163 -455.223231  34.980 -1664.480800 -1673.102146 -1682.585062 -1551.435681
61976    gdb_61977                CC(=O)OCC(N)C#N       3.95165    0.761880    0.669260   4.7565   70.17 -0.2715 -0.0029  0.2686  1622.2351  0.133969 -455.183841 -455.173562 -455.172618 -455.221161  34.585 -1663.474276 -1672.132645 -1681.615561 -1550.136738
61977    gdb_61978                CC(=O)OCC(O)C#C       4.37539    0.847830    0.810800   2.2038   71.51 -0.2708  0.0012  0.2720  1440.7698  0.132365 -458.959747 -458.949675 -458.948731 -458.995792  35.285 -1683.728384 -1692.517275 -1702.000191 -1569.950962
61978    gdb_61979                CC(=O)OCC(O)C#N       2.70275    1.030140    0.853610   2.8395   65.70 -0.2883 -0.0037  0.2846  1355.4487  0.121550 -475.061837 -475.051865 -475.050920 -475.098247  33.684 -1599.186606 -1607.149068 -1616.038360 -1492.015599
61979    gdb_61980                CC(CCC(C)=O)C#C       3.58766    0.692110    0.603950   2.9248   85.74 -0.2457 -0.0115  0.2342  1853.2559  0.178083 -387.086817 -387.075668 -387.074724 -387.124733  39.188 -2036.132418 -2047.800948 -2059.655848 -1897.299189
61980    gdb_61981                CC(CCC(C)=O)C#N       3.62655    0.690080    0.604400   5.9284   80.48 -0.2564 -0.0213  0.2351  1822.7616  0.167905 -403.195407 -403.184614 -403.183670 -403.233178  37.080 -1955.669449 -1966.672192 -1977.934096 -1823.122605
61981    gdb_61982                CC(CCC(N)=O)C#C       3.56152    0.707620    0.607730   3.9050   82.22 -0.2474  0.0293  0.2766  1796.7059  0.167957 -403.157781 -403.146761 -403.145817 -403.195468  38.821 -1932.058795 -1942.919094 -1954.180998 -1799.459241
61982    gdb_61983                CC(CCC(N)=O)C#N       3.61170    0.706050    0.607100   7.0567   76.94 -0.2580  0.0182  0.2762  1767.0669  0.157766 -419.266489 -419.255833 -419.254889 -419.303927  36.723 -1851.669872 -1861.869404 -1872.538312 -1725.291442
61983    gdb_61984                CC(CNC(C)=O)C#C       4.10442    0.745200    0.722860   3.4318   82.99 -0.2467  0.0300  0.2767  1638.7275  0.167748 -403.156942 -403.145910 -403.144966 -403.194888  38.470 -1931.532315 -1942.385084 -1953.646988 -1799.095286
61984    gdb_61985                CC(CNC(C)=O)C#N       3.65352    0.802440    0.742570   6.0934   77.43 -0.2599  0.0139  0.2738  1566.5858  0.157532 -419.265796 -419.255128 -419.254184 -419.303251  36.483 -1851.235009 -1861.427010 -1872.095918 -1724.867246
61985    gdb_61986                CC(CNC(N)=O)C#C       3.64135    0.806070    0.736290   3.9285   78.82 -0.2467  0.0482  0.2949  1565.5504  0.157631 -419.218713 -419.208205 -419.207261 -419.254878  37.994 -1821.690002 -1831.982405 -1842.651313 -1694.512753
61986    gdb_61987                CC(CNC(N)=O)C#N       3.67656    0.811830    0.749980   6.7995   73.48 -0.2665  0.0348  0.3013  1519.6160  0.147477 -435.327402 -435.317309 -435.316365 -435.363127  35.867 -1741.289157 -1750.952795 -1761.028707 -1620.213178
61987    gdb_61988                CC(COC(C)=N)C#C       3.74671    0.763460    0.667350   1.8282   83.36 -0.2621  0.0306  0.2927  1701.5257  0.167719 -403.132252 -403.121532 -403.120588 -403.168961  37.929 -1916.039118 -1927.087669 -1938.349573 -1782.825860
61988    gdb_61989                CC(COC(C)=N)C#N       3.78591    0.761080    0.667800   5.2794   78.14 -0.2765  0.0192  0.2958  1671.5552  0.157458 -419.240084 -419.229716 -419.228772 -419.276643  35.860 -1835.100497 -1845.480751 -1856.149659 -1708.170487
61989    gdb_61990                CC(COC(C)=O)C#C       3.80805    0.760040    0.667310   2.0245   78.93 -0.2681  0.0135  0.2816  1681.2002  0.155255 -423.036717 -423.025974 -423.025030 -423.074170  37.082 -1868.360984 -1878.506550 -1889.175458 -1742.352157
61990    gdb_61991                CC(COC(C)=O)C#N       4.12064    0.774540    0.756090   4.4330   73.46 -0.2870 -0.0003  0.2867  1541.3186  0.145053 -439.143175 -439.132820 -439.131875 -439.180571  34.954 -1786.560166 -1796.060025 -1806.135309 -1666.892945
61991    gdb_61992                CC(COC(N)=O)C#C       3.91198    0.763060    0.674260   2.6874   74.97 -0.2664  0.0496  0.3160  1635.2125  0.145067 -439.100714 -439.090351 -439.089407 -439.137514  36.672 -1759.915506 -1769.410345 -1779.486257 -1639.874290
61992    gdb_61993                CC(COC(N)=O)C#N       3.98136    0.758360    0.678900   5.5392   69.81 -0.2816  0.0296  0.3112  1601.6660  0.134714 -455.208097 -455.198040 -455.197096 -455.245206  34.660 -1678.695134 -1687.492810 -1696.975726 -1565.225192
61993    gdb_61994                CC(NCC(C)=O)C#N       4.07175    0.771580    0.742090   5.8775   76.98 -0.2427 -0.0295  0.2133  1571.8410  0.156502 -419.230587 -419.220027 -419.219082 -419.267539  36.467 -1829.141044 -1839.400816 -1850.069097 -1702.457645
61994    gdb_61995                CC(NCC(N)=O)C#N       4.06037    0.794770    0.765400   7.1263   73.19 -0.2425  0.0134  0.2560  1499.7627  0.146495 -435.301949 -435.291668 -435.290724 -435.338374  36.046 -1725.317170 -1734.862837 -1744.938749 -1604.680448
61995    gdb_61996        CC([NH2+]CC([O-])=O)C#C       2.76031    0.953880    0.780430   5.1655   74.28 -0.2523  0.0163  0.2686  1455.5307  0.145826 -439.079713 -439.069934 -439.068990 -439.115343  35.184 -1746.737190 -1756.598494 -1766.674406 -1625.961788
61996    gdb_61997                CC(OCC(C)=O)C#C       3.63268    0.814940    0.797010   1.6422   78.45 -0.2379 -0.0196  0.2183  1504.5131  0.154032 -422.996733 -422.985990 -422.985046 -423.034077  37.542 -1843.270664 -1853.416230 -1864.085138 -1717.193439
61997    gdb_61998                CC(OCC(C)=O)C#N       3.61890    0.818730    0.798140   2.0469   73.22 -0.2526 -0.0330  0.2196  1473.7466  0.143698 -439.102372 -439.091964 -439.091020 -439.139515  35.544 -1760.955916 -1770.422517 -1780.498429 -1641.129935
61998    gdb_61999                CC(OCC(N)=O)C#C       3.97436    0.797520    0.785840   2.9698   74.82 -0.2379  0.0253  0.2631  1492.4984  0.144317 -439.072493 -439.062180 -439.061236 -439.108886  36.880 -1742.206575 -1751.732789 -1761.808701 -1621.909962
61999    gdb_62000                CC(OCC(N)=O)C#N       3.96340    0.804750    0.790890   1.4577   69.61 -0.2521  0.0045  0.2566  1455.3736  0.133915 -455.177949 -455.167967 -455.167023 -455.214211  34.911 -1659.776993 -1668.621732 -1678.104648 -1545.775550
62000    gdb_62001                NC(=O)CCC(O)C#C       3.90321    0.687040    0.638930   2.3968   75.08 -0.2474  0.0305  0.2779  1727.8576  0.144570 -439.082111 -439.071501 -439.070557 -439.119091  37.420 -1748.241957 -1757.581800 -1767.657712 -1628.313691
62001    gdb_62002                NC(=O)CCC(O)C#N       3.94458    0.683760    0.641450   5.6835   69.97 -0.2594  0.0110  0.2704  1696.8171  0.134268 -455.188225 -455.177976 -455.177032 -455.224989  35.350 -1666.225275 -1674.902470 -1684.385386 -1552.538842
62002    gdb_62003                NC(=O)NCC(O)C#C       4.05831    0.740510    0.639950   2.7392   72.57 -0.2453  0.0210  0.2663  1662.8676  0.134130 -455.142330 -455.132147 -455.131203 -455.178723  36.423 -1637.425750 -1646.144360 -1655.627276 -1523.506511
62003    gdb_62004                NC(=O)NCC(O)C#N       3.99306    0.745770    0.644790   4.9569   67.55 -0.2608  0.0007  0.2615  1625.4156  0.123590 -471.246956 -471.237065 -471.236121 -471.283332  34.575 -1554.475335 -1562.487997 -1571.377917 -1446.922802
62004    gdb_62005                NC(=O)OCC(O)C#C       2.74271    1.008430    0.869480   2.0598   66.52 -0.2650  0.0257  0.2907  1343.4967  0.121523 -475.020530 -475.010438 -475.009494 -475.056851  35.409 -1573.266092 -1581.153253 -1590.043173 -1466.039237
62005    gdb_62006                NC(=O)OCC(O)C#N       2.46347    1.241080    1.076100   4.4812   61.70 -0.2861  0.0229  0.3090  1153.8545  0.112004 -491.132907 -491.123794 -491.122850 -491.167598  32.327 -1495.179499 -1502.791811 -1511.088735 -1393.307178
62006    gdb_62007                NC(CCC(N)=O)C#N       3.69656    0.680460    0.639300   6.9102   73.55 -0.2603  0.0143  0.2746  1726.4431  0.146711 -435.306544 -435.295980 -435.295036 -435.343871  36.346 -1728.200574 -1737.568656 -1747.644568 -1608.129864
62007    gdb_62008        [NH3+]C(CCC([O-])=O)C#C       4.18747    0.796150    0.707170   6.3915   75.29 -0.2430  0.0202  0.2632  1541.0578  0.146875 -439.086396 -439.076874 -439.075930 -439.121404  34.721 -1750.930833 -1760.953406 -1771.029318 -1629.765120
62008    gdb_62009                NC(CNC(N)=O)C#N       4.45012    0.797660    0.714500   6.4077   70.24 -0.2434  0.0274  0.2708  1515.9487  0.136532 -451.367797 -451.357796 -451.356852 -451.403468  35.434 -1618.033212 -1626.865401 -1636.348317 -1503.300721
62009    gdb_62010                NC(COC(N)=O)C#N       2.80017    0.973760    0.839970   2.6344   65.75 -0.2775  0.0193  0.2968  1379.2261  0.124193 -471.249810 -471.240027 -471.239083 -471.286430  33.959 -1556.266246 -1564.346679 -1573.236599 -1448.866825
62010    gdb_62011                CC(=N)OCC(O)C=O       3.51892    0.768620    0.682390   1.5129   70.72 -0.2758 -0.0483  0.2275  1634.9660  0.144503 -476.233627 -476.223577 -476.222633 -476.269860  34.873 -1706.643757 -1716.334379 -1726.410291 -1585.990719
62011    gdb_62012                CC(=O)CCC(O)C=O       4.37103    0.652970    0.594720   2.3847   73.76 -0.2482 -0.0397  0.2085  1828.4420  0.154797 -460.196008 -460.185454 -460.184510 -460.233444  36.166 -1831.641668 -1841.905205 -1852.574113 -1705.366149
62012    gdb_62013                CC(=O)NCC(O)C=O       4.39853    0.717450    0.645840   1.4157   71.52 -0.2487 -0.0481  0.2006  1686.6679  0.144667 -476.264968 -476.254587 -476.253643 -476.302967  35.253 -1726.310517 -1735.793433 -1745.869345 -1606.765660
62013    gdb_62014                CC(=O)OCC(O)C=O       3.60035    0.769510    0.683740   2.9334   66.42 -0.2793 -0.0459  0.2334  1612.3317  0.132007 -496.140806 -496.130677 -496.129733 -496.177896  34.100 -1660.668683 -1669.421179 -1678.904095 -1547.290984
62014    gdb_62015                CC(CCC(C)=O)C=O       3.49764    0.654030    0.594200   4.0210   80.70 -0.2449 -0.0203  0.2246  1892.2056  0.177779 -424.264980 -424.253661 -424.252716 -424.304224  38.128 -2011.255451 -2022.816677 -2034.670950 -1872.999531
62015    gdb_62016                CC(CCC(N)=O)C=O       3.52223    0.646240    0.616060   4.3730   77.08 -0.2450 -0.0188  0.2261  1832.2415  0.167602 -440.336043 -440.324789 -440.323845 -440.375103  37.800 -1907.243952 -1917.956786 -1929.218690 -1775.249944
62016    gdb_62017                CC(CNC(C)=O)C=O       3.61742    0.780210    0.730490   4.1028   77.15 -0.2445 -0.0249  0.2196  1608.2244  0.167596 -440.335761 -440.324763 -440.323819 -440.374015  37.287 -1907.066994 -1917.940470 -1929.202374 -1774.567214
62017    gdb_62018                CC(CNC(N)=O)C=O       3.32522    0.800680    0.718710   5.9771   73.61 -0.2442 -0.0210  0.2232  1582.9548  0.157388 -456.394433 -456.383847 -456.382902 -456.431736  36.856 -1795.280031 -1805.522861 -1816.191141 -1668.560864
62018    gdb_62019                CC(COC(C)=N)C=O       3.68508    0.722400    0.648490   3.6322   78.29 -0.2514 -0.0262  0.2252  1742.7951  0.167585 -440.308715 -440.297929 -440.296985 -440.346362  36.798 -1890.095386 -1901.101894 -1912.363798 -1757.214708
62019    gdb_62020                CC(COC(C)=O)C=O       3.74840    0.718850    0.648020   2.9739   73.90 -0.2568 -0.0322  0.2246  1722.4628  0.155075 -460.212878 -460.202064 -460.201119 -460.251215  35.979 -1842.227745 -1852.328129 -1862.996410 -1716.517612
62020    gdb_62021                CC(COC(N)=O)C=O       3.93372    0.717540    0.662730   3.4213   69.97 -0.2552 -0.0302  0.2250  1666.3421  0.144883 -476.277066 -476.266613 -476.265669 -476.315347  35.546 -1733.902121 -1743.339856 -1753.415768 -1614.534221
62021    gdb_62022                CC(NCC(C)=O)C=O       2.58160    0.913790    0.772820   2.1053   76.61 -0.2344 -0.0255  0.2089  1542.0530  0.166780 -440.305921 -440.294976 -440.294032 -440.343992  37.331 -1888.342126 -1899.248860 -1910.510764 -1755.727511
62022    gdb_62023                CC(NCC(N)=O)C=O       2.57370    0.942410    0.792640   2.4812   72.97 -0.2351 -0.0212  0.2139  1478.7371  0.156733 -456.377473 -456.366732 -456.365787 -456.415255  36.941 -1784.637479 -1794.783044 -1805.451325 -1658.218888
62023    gdb_62024        CC([NH2+]CC([O-])=O)C=O       4.08050    0.766920    0.752030   2.8753   69.11 -0.2588 -0.0465  0.2123  1511.0439  0.145649 -476.254329 -476.244533 -476.243589 -476.290542  34.154 -1719.634449 -1729.484457 -1739.560370 -1598.968861
62024    gdb_62025                CC(OCC(C)=O)C=O       4.12411    0.700980    0.622760   4.4446   73.85 -0.2507 -0.0308  0.2199  1769.4440  0.153326 -460.178149 -460.167186 -460.166242 -460.216317  36.603 -1820.434984 -1830.441870 -1841.110778 -1694.618802
62025    gdb_62026                CC(OCC(N)=O)C=O       4.12840    0.766050    0.741170   1.3380   69.07 -0.2445 -0.0388  0.2057  1530.9199  0.143912 -476.253932 -476.243488 -476.242543 -476.291099  35.956 -1719.385328 -1728.828711 -1738.903995 -1599.318383
62026    gdb_62027                CC(=O)CCN(C)C=O       4.00670    0.649690    0.630500   3.9537   78.20 -0.2406 -0.0233  0.2173  1819.7992  0.167741 -440.333177 -440.322303 -440.321359 -440.371428  36.623 -1905.445511 -1916.396798 -1927.658702 -1772.943848
62027    gdb_62028                CN(CCC(=O)N)C=O       4.10770    0.671050    0.623390   5.3954   74.56 -0.2410  0.0192  0.2602  1766.0947  0.157634 -456.404478 -456.393780 -456.392836 -456.442867  36.238 -1801.583359 -1811.755907 -1822.424815 -1675.545666
62028    gdb_62029        CN(CCC([O-])=O)C=[NH2+]       3.04699    0.984040    0.785900   8.6177   76.33 -0.2230  0.0148  0.2378  1440.7219  0.157829 -456.353703 -456.343776 -456.342831 -456.389657  35.130 -1769.721590 -1780.377947 -1791.046228 -1642.155912
62029    gdb_62030                NC(=O)CCC(O)C=O       4.39811    0.659610    0.595580   2.6307   70.07 -0.2500 -0.0383  0.2117  1779.8349  0.144670 -476.267279 -476.256828 -476.255884 -476.304672  35.812 -1727.760690 -1737.199681 -1747.275593 -1607.835563
62030    gdb_62031                NC(=O)NCC(O)C=O       4.69766    0.696010    0.622310   2.1212   67.37 -0.2497 -0.0465  0.2031  1693.2087  0.134335 -492.326268 -492.316325 -492.315381 -492.363032  34.841 -1616.172647 -1625.041232 -1634.524148 -1502.230191
62031    gdb_62032                NC(=O)OCC(O)C=O       3.69816    0.771070    0.690450   3.9364   62.55 -0.2758 -0.0438  0.2320  1569.1874  0.121803 -512.204942 -512.195179 -512.194235 -512.241350  33.711 -1552.310429 -1560.403412 -1569.293332 -1444.882143
62032    gdb_62033                 CC(CCC1CC1)C#C       3.76436    0.663470    0.589740   0.7234   92.65 -0.2553  0.0586  0.3139  1928.4973  0.203808 -351.115181 -351.104678 -351.103733 -351.151444  38.879 -2190.264316 -2204.115950 -2217.156214 -2037.278877
62033    gdb_62034                 CC(CCC1CC1)C#N       3.79841    0.662540    0.589630   4.1454   87.38 -0.2844  0.0394  0.3237  1897.5723  0.193629 -367.224468 -367.214315 -367.213370 -367.260640  36.765 -2110.238721 -2123.420803 -2135.868071 -1963.573552
62034    gdb_62035                 CC(CCC1CO1)C#C       4.01773    0.659090    0.613340   1.9606   85.63 -0.2589  0.0555  0.3144  1843.8787  0.179707 -387.037958 -387.027642 -387.026698 -387.074370  37.171 -2005.472956 -2017.664201 -2029.519101 -1865.695954
62035    gdb_62036                 CC(CCC1CO1)C#N       4.05870    0.658530    0.614100   4.8867   80.32 -0.2752  0.0361  0.3112  1811.0300  0.169565 -403.146723 -403.136774 -403.135830 -403.182970  35.045 -1925.119801 -1936.652161 -1947.914065 -1791.616634
62036    gdb_62037                 CC(CCN1CC1)C#C       3.87658    0.689180    0.610540   1.3271   89.69 -0.2337  0.0571  0.2909  1848.8686  0.192086 -367.148559 -367.138253 -367.137309 -367.184585  37.785 -2062.605140 -2075.691213 -2088.139109 -1915.848355
62037    gdb_62038                 CC(CCN1CC1)C#N       3.91649    0.687370    0.609840   4.4569   84.46 -0.2438  0.0377  0.2815  1819.8225  0.181885 -383.257565 -383.247608 -383.246664 -383.293457  35.684 -1982.403215 -1994.819108 -2006.674008 -1841.939718
62038    gdb_62039                 CC(COC1CC1)C#C       4.23522    0.715910    0.669740   0.9174   85.86 -0.2495  0.0559  0.3054  1733.1901  0.179568 -387.034241 -387.024000 -387.023056 -387.070352  37.355 -2003.140505 -2015.378813 -2027.233713 -1863.174622
62039    gdb_62040                 CC(COC1CC1)C#N       4.28705    0.713980    0.668480   3.8047   80.64 -0.2628  0.0359  0.2987  1704.3076  0.169322 -403.142567 -403.132669 -403.131725 -403.178568  35.280 -1922.511873 -1934.076237 -1945.338141 -1788.854339
62040    gdb_62041                 CC(NCC1CC1)C#N       4.39293    0.728430    0.671580   4.8965   84.15 -0.2361  0.0334  0.2696  1693.4966  0.182092 -383.257380 -383.247325 -383.246381 -383.293746  36.374 -1982.287126 -1994.641523 -2006.496423 -1842.121068
62041    gdb_62042                 CC(NCC1CN1)C#N       4.03535    0.683810    0.636620   4.9934   80.98 -0.2476  0.0256  0.2732  1769.2324  0.170907 -399.299019 -399.289155 -399.288211 -399.334925  35.213 -1859.811802 -1871.396873 -1882.658777 -1725.734464
62042    gdb_62043                 CC(NCC1CO1)C#N       4.01899    0.695840    0.645440   5.0508   77.38 -0.2472  0.0265  0.2738  1729.2705  0.158172 -419.182189 -419.172406 -419.171461 -419.218137  34.426 -1798.770864 -1809.518210 -1820.186491 -1671.457445
62043    gdb_62044                 CC(OCC1CC1)C#C       3.56950    0.749830    0.649710   1.2271   86.33 -0.2507  0.0411  0.2919  1759.3309  0.179411 -387.030239 -387.019896 -387.018952 -387.067165  37.340 -2000.629214 -2012.803516 -2024.658416 -1861.174751
62044    gdb_62045                 CC(OCC1CC1)C#N       3.58050    0.749660    0.651480   4.5725   81.22 -0.2742  0.0207  0.2949  1729.5967  0.169118 -403.137317 -403.127312 -403.126368 -403.173995  35.323 -1919.217451 -1930.714671 -1941.976575 -1785.984740
62045    gdb_62046                 CC(OCC1CN1)C#C       3.93581    0.721860    0.664260   2.7085   83.05 -0.2466  0.0355  0.2821  1726.7115  0.168243 -403.069488 -403.059353 -403.058409 -403.105891  36.293 -1876.654143 -1888.069787 -1899.331691 -1743.248867
62046    gdb_62047                 CC(OCC1CN1)C#N       3.98524    0.718370    0.664460   5.3793   77.88 -0.2563  0.0146  0.2709  1699.4271  0.157921 -419.175817 -419.166008 -419.165064 -419.212200  34.285 -1794.772376 -1805.503408 -1816.172316 -1667.731924
62047    gdb_62048                 CC(OCC1CO1)C#C       2.68463    0.986140    0.872220   1.3527   77.80 -0.2555  0.0393  0.2948  1418.2030  0.155884 -422.954954 -422.945039 -422.944095 -422.990868  35.508 -1817.053966 -1827.719109 -1838.388017 -1690.079402
62048    gdb_62049                 CC(OCC1CO1)C#N       4.16131    0.709130    0.658140   4.9615   74.20 -0.2788  0.0141  0.2928  1690.0778  0.145080 -439.057244 -439.047502 -439.046557 -439.093742  33.574 -1732.637690 -1742.522212 -1752.597496 -1612.406966
62049    gdb_62050                 NC(CCC1CC1)C#N       3.90800    0.661100    0.590260   4.8388   83.85 -0.2606  0.0249  0.2855  1870.5629  0.182696 -383.264563 -383.254569 -383.253625 -383.300393  36.332 -1986.794523 -1999.187198 -2011.042098 -1846.292120
62050    gdb_62051                 NC(CCC1CO1)C#N       4.22659    0.663620    0.625310   3.7552   77.05 -0.2704  0.0270  0.2974  1767.4804  0.158832 -419.190610 -419.180831 -419.179887 -419.226619  34.513 -1804.055117 -1814.804974 -1825.473882 -1676.779977
62051    gdb_62052                 NC(CCN1CC1)C#N       4.12922    0.682450    0.610040   3.2474   81.23 -0.2401  0.0276  0.2676  1797.4243  0.171089 -399.301401 -399.291591 -399.290647 -399.337110  35.176 -1861.306528 -1872.925485 -1884.187389 -1727.105571
62052    gdb_62053                 NC(CNC1CC1)C#N       4.22147    0.689870    0.619910   4.7858   81.00 -0.2355  0.0268  0.2623  1779.3929  0.171337 -399.303218 -399.293361 -399.292417 -399.339049  35.640 -1862.446712 -1874.036176 -1885.298080 -1728.322311
62053    gdb_62054                 NC(COC1CC1)C#N       2.66156    1.043320    0.887650   3.3575   76.02 -0.2537  0.0238  0.2775  1374.2648  0.158748 -419.181738 -419.172092 -419.171147 -419.217107  34.740 -1798.487857 -1809.321173 -1819.989453 -1670.811111
62054    gdb_62055                 OC(CCC1CC1)C#C       4.09671    0.657270    0.590870   1.3414   85.55 -0.2610  0.0336  0.2947  1882.2936  0.180177 -387.038715 -387.028464 -387.027520 -387.074778  37.606 -2005.947980 -2018.180013 -2030.034913 -1865.951977
62055    gdb_62056                 OC(CCC1CC1)C#N       4.10122    0.657000    0.590590   3.5093   80.40 -0.2833  0.0128  0.2960  1851.7339  0.169905 -403.145368 -403.135493 -403.134549 -403.181259  35.530 -1924.269526 -1935.848322 -1947.110226 -1790.542966
62056    gdb_62057                 OC(CCC1CO1)C#C       4.22638    0.669780    0.631010   1.0927   78.47 -0.2651  0.0316  0.2967  1767.0421  0.156375 -422.961587 -422.951639 -422.950695 -422.997424  35.768 -1821.216233 -1831.860668 -1842.529576 -1694.193351
62057    gdb_62058                 OC(CCC1CO1)C#N       4.26054    0.669150    0.631400   4.0393   73.30 -0.2765  0.0106  0.2871  1735.5833  0.146028 -439.067804 -439.058208 -439.057264 -439.103504  33.730 -1739.264185 -1749.240323 -1759.316235 -1618.532709
62058    gdb_62059                 OC(CCN1CC1)C#C       4.23594    0.682240    0.611850   0.9426   82.61 -0.2335  0.0321  0.2656  1803.6586  0.168464 -403.072274 -403.062224 -403.061280 -403.108088  36.505 -1878.402383 -1889.871365 -1901.133269 -1744.627505
62059    gdb_62060                 OC(CCN1CC1)C#N       4.25032    0.681010    0.610870   3.6647   77.50 -0.2450  0.0112  0.2561  1775.1050  0.158170 -419.178642 -419.168967 -419.168023 -419.214270  34.436 -1796.545089 -1807.360207 -1818.029115 -1669.030868
62060    gdb_62061                 OC(CNC1CC1)C#N       4.53169    0.692040    0.626770   5.7269   77.67 -0.2471  0.0208  0.2679  1743.9712  0.158922 -419.183561 -419.174066 -419.173122 -419.219078  34.313 -1799.631806 -1810.559875 -1821.228783 -1672.047931
62061    gdb_62062                 OC(COC1CC1)C#C       4.46247    0.794120    0.738410   2.1350   78.80 -0.2437  0.0283  0.2720  1556.0295  0.156051 -422.953146 -422.943207 -422.942263 -422.988953  36.036 -1815.919430 -1826.569512 -1837.238420 -1688.877723
62062    gdb_62063                 OC(COC1CC1)C#N       4.51110    0.788390    0.731950   3.2941   73.67 -0.2607  0.0075  0.2683  1535.5672  0.145592 -439.058651 -439.049026 -439.048082 -439.094587  34.063 -1733.520595 -1743.478536 -1753.554448 -1612.937211
62063    gdb_62064                 CC(CCC1CC1)C=O       3.50183    0.649490    0.577900   2.8369   87.67 -0.2436 -0.0174  0.2262  1954.8692  0.203598 -388.293215 -388.282594 -388.281650 -388.330578  37.766 -2165.306401 -2179.083361 -2192.124253 -2012.755198
62064    gdb_62065                 CC(CCC1CO1)C=O       3.98929    0.633300    0.593200   2.8921   80.55 -0.2467 -0.0202  0.2265  1881.7869  0.179705 -424.215825 -424.205467 -424.204523 -424.253022  35.989 -1980.410246 -1992.574508 -2004.429408 -1840.869815
62065    gdb_62066                 CC(CCN1CC1)C=O       3.61145    0.673690    0.597560   2.5746   84.65 -0.2385 -0.0190  0.2195  1874.8285  0.191780 -404.326829 -404.316361 -404.315417 -404.364197  36.722 -2037.795317 -2050.779106 -2063.227002 -1891.624625
62066    gdb_62067                 CC(COC1CC1)C=O       3.48893    0.763620    0.660410   1.6483   80.42 -0.2487 -0.0226  0.2262  1721.1139  0.179407 -424.213054 -424.202829 -424.201885 -424.249564  36.145 -1978.671419 -1990.919140 -2002.774040 -1838.699889
62067    gdb_62068                 CC(OCC1CC1)C=O       4.33699    0.677830    0.611060   2.8976   80.56 -0.2521 -0.0259  0.2262  1831.9723  0.179282 -424.212717 -424.202381 -424.201437 -424.249674  36.229 -1978.459948 -1990.638016 -2002.492916 -1838.768915
62068    gdb_62069                 CC(OCC1CN1)C=O       4.68264    0.660910    0.626290   3.2648   77.24 -0.2522 -0.0299  0.2223  1792.8728  0.168109 -440.251866 -440.241727 -440.240783 -440.288548  35.203 -1854.422127 -1865.834633 -1877.096537 -1720.935902
62069    gdb_62070                 CC(OCC1CO1)C=O       4.01113    0.819230    0.743360   3.9893   72.93 -0.2470 -0.0253  0.2217  1525.0375  0.155569 -460.133662 -460.123746 -460.122802 -460.170025  34.423 -1792.518992 -1803.182880 -1813.851788 -1665.570156
62070    gdb_62071                 CN(CCC1CC1)C=O       4.78681    0.626810    0.599200   3.9724   85.01 -0.2379  0.0334  0.2713  1899.5032  0.193630 -404.361699 -404.351502 -404.350557 -404.398244  36.226 -2059.676556 -2072.830399 -2085.277668 -1912.989424
62071    gdb_62072                 CN(CCC1CO1)C=O       4.21421    0.667390    0.616620   4.3891   77.98 -0.2420  0.0306  0.2726  1799.5928  0.169594 -440.283984 -440.273999 -440.273055 -440.320548  34.508 -1874.576461 -1886.085604 -1897.347508 -1741.016190
62072    gdb_62073                 CN(CCN1CC1)C=O       4.79970    0.655250    0.622060   4.1765   82.02 -0.2384  0.0311  0.2694  1815.5688  0.181883 -420.394681 -420.384668 -420.383724 -420.430992  35.168 -1931.768886 -1944.149011 -1956.003911 -1791.312292
62073    gdb_62074                 OC(CCC1CC1)C=O       4.99866    0.613430    0.572000   2.1760   80.93 -0.2684 -0.0364  0.2320  1927.1319  0.180480 -424.223581 -424.213637 -424.212693 -424.259711  35.865 -1985.277206 -1997.701257 -2009.556157 -1845.067223
62074    gdb_62075                 OC(CCC1CO1)C=O       4.66643    0.635430    0.618190   3.0607   73.78 -0.2671 -0.0390  0.2280  1797.2008  0.156630 -460.145914 -460.136263 -460.135319 -460.181794  34.065 -1800.207232 -1811.037410 -1821.706318 -1672.955309
62075    gdb_62076                 OC(CCN1CC1)C=O       5.18827    0.635490    0.591770   2.7333   78.07 -0.2367 -0.0377  0.1990  1847.5705  0.168759 -440.257017 -440.247279 -440.246335 -440.292866  34.765 -1857.654426 -1869.318563 -1880.580467 -1723.645486
62076    gdb_62077                 OC(COC1CC1)C=O       3.36787    0.828670    0.778190   2.4215   73.03 -0.2477 -0.0378  0.2099  1518.7281  0.156556 -460.136630 -460.127056 -460.126112 -460.172443  34.318 -1794.381438 -1805.259934 -1815.928842 -1667.087473
62077    gdb_62078                CC(=O)C(O)CCC=O       3.48979    0.701330    0.618860   2.6515   74.18 -0.2510 -0.0386  0.2124  1753.1409  0.154999 -460.194189 -460.183664 -460.182720 -460.231460  36.059 -1830.500229 -1840.781964 -1851.450872 -1704.121171
62078    gdb_62079                CC(=O)C(O)CNC=O       3.14602    0.859560    0.706500   1.2881   70.80 -0.2544 -0.0384  0.2160  1543.0569  0.145204 -476.268253 -476.258135 -476.257191 -476.304909  34.977 -1728.371884 -1738.019835 -1748.095747 -1607.984282
62079    gdb_62080                CC(=O)C(O)COC=N       2.84112    0.958210    0.776820   1.7393   71.35 -0.2659 -0.0330  0.2329  1447.7864  0.144630 -476.234134 -476.224053 -476.223109 -476.270663  34.897 -1706.961904 -1716.633073 -1726.708985 -1586.494609
62080    gdb_62081                CC(=O)C(O)COC=O       4.06557    0.800940    0.703110   5.1904   67.28 -0.2741 -0.0474  0.2267  1540.8893  0.132192 -496.135973 -496.126028 -496.125084 -496.172070  34.065 -1657.635932 -1666.503889 -1675.986805 -1543.635117
62081    gdb_62082                CC(CCC=O)C(C)=O       3.45381    0.663720    0.623820   3.5091   80.72 -0.2452 -0.0227  0.2225  1832.9372  0.178249 -424.262902 -424.251778 -424.250834 -424.301056  37.911 -2009.951488 -2021.635078 -2033.489978 -1871.011582
62082    gdb_62083                CC(CCC=O)C(N)=O       3.26032    0.679790    0.642110   3.5978   77.28 -0.2464 -0.0214  0.2251  1768.3165  0.167975 -440.335390 -440.324327 -440.323383 -440.373842  37.569 -1906.834189 -1917.666876 -1928.928781 -1774.458655
62083    gdb_62084        CC(CNC=[NH2+])C([O-])=O       2.74678    1.042450    0.805710   8.1756   76.87 -0.2273  0.0121  0.2394  1418.9260  0.157930 -456.361515 -456.351721 -456.350777 -456.396483  35.557 -1774.623690 -1785.363506 -1796.032414 -1646.439289
62084    gdb_62085                CC(CNC=O)C(C)=O       2.78000    0.879780    0.836340   2.8378   76.40 -0.2432 -0.0146  0.2286  1487.3100  0.168214 -440.337344 -440.326537 -440.325593 -440.374902  37.116 -1908.060341 -1919.053671 -1930.315575 -1775.123815
62085    gdb_62086                CC(CNC=O)C(N)=O       3.57327    0.817210    0.777590   5.5515   73.13 -0.2450  0.0249  0.2699  1503.9343  0.157932 -456.407806 -456.397178 -456.396234 -456.445534  36.718 -1803.671709 -1813.888183 -1824.557091 -1677.219233
62086    gdb_62087                CC(COC=N)C(C)=O       4.11798    0.703600    0.650630   1.7135   78.79 -0.2522 -0.0210  0.2311  1747.0347  0.167383 -440.305539 -440.294532 -440.293588 -440.343602  37.025 -1888.102417 -1898.970246 -1910.232150 -1755.482783
62087    gdb_62088                CC(COC=N)C(N)=O       4.16752    0.706310    0.665050   2.7049   75.21 -0.2532  0.0220  0.2752  1693.5179  0.157166 -456.377903 -456.367013 -456.366069 -456.416057  36.674 -1784.907307 -1794.959374 -1805.628282 -1658.722150
62088    gdb_62089                CC(COC=O)C(C)=O       4.21977    0.712130    0.665990   3.5856   73.80 -0.2576 -0.0269  0.2307  1682.6819  0.155319 -460.208644 -460.197956 -460.197012 -460.246280  35.927 -1839.570871 -1849.750322 -1860.419230 -1713.420855
62089    gdb_62090                CC(COC=O)C(N)=O       4.24511    0.716160    0.688620   4.6886   70.23 -0.2594  0.0080  0.2674  1621.4265  0.145101 -476.281206 -476.270647 -476.269703 -476.318896  35.552 -1736.500008 -1745.871228 -1755.947140 -1616.761251
62090    gdb_62091                CC(NCC=O)C(C)=O       3.69600    0.694300    0.640450   4.2528   77.51 -0.2332 -0.0243  0.2089  1764.3456  0.166608 -440.301537 -440.290588 -440.289644 -440.339009  37.431 -1885.591126 -1896.495350 -1907.757254 -1752.600634
62091    gdb_62092                CC(NCC=O)C(N)=O       3.67233    0.700980    0.651480   5.2172   73.93 -0.2310 -0.0221  0.2089  1712.7909  0.156520 -456.373680 -456.362957 -456.362013 -456.410948  36.961 -1782.257337 -1792.414198 -1803.083106 -1655.516207
62092    gdb_62093        CC([NH2+]CC=O)C([O-])=O       3.63017    0.736530    0.631510   2.4187   69.77 -0.2598 -0.0471  0.2127  1677.4894  0.145336 -476.255953 -476.246002 -476.245058 -476.292431  34.277 -1720.653523 -1730.406268 -1740.482180 -1600.154225
62093    gdb_62094                CC(OCC=O)C(C)=O       3.73346    0.809400    0.696730   1.8821   73.10 -0.2485 -0.0369  0.2116  1577.7484  0.153731 -460.178647 -460.167966 -460.167022 -460.216325  36.525 -1820.747484 -1830.931327 -1841.600236 -1694.623823
62094    gdb_62095                CC(OCC=O)C(N)=O       3.95058    0.802560    0.702530   2.9301   69.49 -0.2474 -0.0385  0.2089  1545.2882  0.143982 -476.253485 -476.243128 -476.242183 -476.290497  35.899 -1719.104831 -1728.602807 -1738.678092 -1598.940623
62095    gdb_62096                CC(=O)N(C)CCC=O       3.41996    0.786430    0.679930   4.0046   78.19 -0.2404 -0.0234  0.2170  1653.6696  0.167831 -440.324416 -440.313538 -440.312594 -440.362258  36.634 -1899.947905 -1910.896682 -1922.158586 -1767.189591
62096    gdb_62097                CN(CCC=O)C(=O)N       3.52134    0.789480    0.679620   4.6557   74.35 -0.2366 -0.0214  0.2152  1617.5062  0.157523 -456.387213 -456.376661 -456.375717 -456.424513  36.028 -1790.749416 -1801.013581 -1811.682489 -1664.028366
62097    gdb_62098                NC(=O)C(O)CCC=O       3.61382    0.698410    0.627230   3.6642   70.44 -0.2493 -0.0220  0.2272  1716.5443  0.144937 -476.266390 -476.256132 -476.255187 -476.303124  35.628 -1727.202835 -1736.762934 -1746.838219 -1606.864179
62098    gdb_62099                NC(=O)C(O)CNC=O       2.64021    1.177420    0.859040   3.8216   65.92 -0.2590  0.0029  0.2619  1285.1855  0.136127 -492.344177 -492.334971 -492.334027 -492.378760  33.551 -1627.410706 -1636.741765 -1646.224681 -1512.099652
62099    gdb_62100                NC(=O)C(O)COC=N       3.02156    0.962410    0.784440   2.3032   67.61 -0.2658  0.0027  0.2684  1412.7552  0.134962 -492.310088 -492.300536 -492.299592 -492.345770  33.958 -1606.019552 -1615.133492 -1624.616408 -1491.398130
62100    gdb_62101                NC(=O)C(O)COC=O       3.20707    0.902810    0.737720   0.8594   63.29 -0.2745 -0.0120  0.2625  1446.2084  0.122550 -512.212385 -512.202907 -512.201963 -512.248248  33.106 -1556.980978 -1565.252802 -1574.142722 -1449.210700
62101    gdb_62102        NC(CNC=[NH2+])C([O-])=O       2.33111    1.064870    0.934760   3.5703   71.77 -0.2359  0.0194  0.2553  1335.0923  0.148372 -472.441663 -472.432120 -472.431175 -472.476835  34.639 -1676.313110 -1686.321251 -1696.396535 -1554.634095
62102    gdb_62103        [NH3+]C(CNC=O)C([O-])=O       3.45779    0.929090    0.783240   4.8604   65.42 -0.2459  0.0020  0.2479  1395.0697  0.136668 -492.341475 -492.332244 -492.331300 -492.376477  32.836 -1625.715177 -1635.030548 -1644.513464 -1510.667049
62103    gdb_62104        [NH3+]C(COC=N)C([O-])=O       3.43022    0.945440    0.799480   5.9284   65.86 -0.2441  0.0001  0.2442  1382.2803  0.136526 -492.313936 -492.304861 -492.303916 -492.348825  32.459 -1608.434206 -1617.847469 -1627.329757 -1493.315170
62104    gdb_62105        [NH3+]C(COC=O)C([O-])=O       3.87741    0.769000    0.683210   2.0716   62.91 -0.2687 -0.0128  0.2559  1552.5517  0.123415 -512.207773 -512.198439 -512.197495 -512.243566  32.037 -1554.086907 -1562.449092 -1571.339012 -1446.272703
62105    gdb_62106        OC(CNC=[NH2+])C([O-])=O       2.50006    1.500110    1.092160   1.7438   64.93 -0.2524  0.0061  0.2585  1106.5974  0.137491 -492.305998 -492.297435 -492.296491 -492.339778  32.032 -1603.453040 -1613.187587 -1622.670503 -1487.638096
62106    gdb_62107                 CC(CCC=O)C1CC1       3.69485    0.657570    0.587090   2.8688   87.61 -0.2470 -0.0185  0.2285  1908.3625  0.203437 -388.293814 -388.283275 -388.282331 -388.330675  37.763 -2165.682279 -2179.510694 -2192.551587 -2012.816066
62107    gdb_62108                 CC(CCC=O)C1CO1       3.61199    0.674640    0.597000   3.2583   80.45 -0.2492 -0.0206  0.2287  1836.9743  0.179564 -424.216504 -424.206190 -424.205246 -424.253304  36.018 -1980.836325 -1993.028197 -2004.883097 -1841.046773
62108    gdb_62109                 CC(CCC=O)N1CC1       3.36456    0.726430    0.652990   3.9676   85.01 -0.2358 -0.0120  0.2238  1756.5022  0.191851 -404.326589 -404.316334 -404.315390 -404.363129  36.712 -2037.644715 -2050.762163 -2063.210059 -1890.954446
62109    gdb_62110                 CC(CNC=O)C1CC1       2.61955    0.940630    0.788750   3.4867   83.25 -0.2477  0.0317  0.2794  1529.9405  0.193559 -404.367523 -404.357291 -404.356347 -404.404018  36.903 -2063.331168 -2076.463049 -2088.910945 -1916.612661
62110    gdb_62111                 CC(CNC=O)C1CO1       3.96026    0.777710    0.715610   3.0949   76.71 -0.2526  0.0300  0.2826  1590.6916  0.169529 -440.289990 -440.279941 -440.278996 -440.326525  35.170 -1878.345280 -1889.814262 -1901.075539 -1744.766812
62111    gdb_62112                 CC(CNC=O)N1CC1       3.46442    0.819920    0.720180   4.5878   81.71 -0.2395  0.0413  0.2808  1603.0566  0.182055 -420.401953 -420.392079 -420.391135 -420.437890  35.632 -1936.332132 -1948.799481 -1960.654381 -1795.640849
62112    gdb_62113                 CC(COC=N)C1CO1       3.91629    0.714570    0.634270   2.5757   78.76 -0.2617  0.0219  0.2836  1750.2785  0.168760 -440.258150 -440.247935 -440.246991 -440.295595  35.099 -1858.365393 -1869.730209 -1880.992113 -1725.357958
62113    gdb_62114                 CC(COC=O)C1CC1       4.53990    0.688900    0.630850   4.1858   80.87 -0.2754  0.0102  0.2856  1768.6440  0.180604 -424.239542 -424.229426 -424.228482 -424.276111  35.756 -1995.292877 -2007.608996 -2019.463897 -1855.358370
62114    gdb_62115                 CC(COC=O)C1CO1       3.35487    0.764770    0.680090   3.9963   73.54 -0.2779  0.0071  0.2850  1641.3364  0.156796 -460.161765 -460.151952 -460.151008 -460.198037  33.962 -1810.153877 -1820.882398 -1831.551306 -1683.147938
62115    gdb_62116                 CC(COC=O)N1CC1       2.41893    1.086670    0.912890   5.0543   77.02 -0.2495  0.0170  0.2665  1362.0805  0.169104 -440.275050 -440.265386 -440.264442 -440.310370  34.535 -1868.970296 -1880.680869 -1891.942773 -1734.629404
62116    gdb_62117                 CC(OCC=O)C1CC1       3.48179    0.734090    0.635960   3.0673   80.42 -0.2536 -0.0254  0.2282  1759.3852  0.178865 -424.211688 -424.201265 -424.200320 -424.248780  36.435 -1977.814242 -1989.937716 -2001.791988 -1838.207922
62117    gdb_62118                 CC(OCC=O)C1CN1       2.88450    0.858330    0.715740   2.2116   76.31 -0.2447 -0.0348  0.2099  1583.8532  0.168105 -440.252145 -440.241945 -440.241001 -440.289078  35.243 -1854.597202 -1865.971430 -1877.233334 -1721.268482
62118    gdb_62119                 CC(OCC=O)C1CO1       3.11499    0.828060    0.703260   2.9025   72.95 -0.2597 -0.0309  0.2288  1587.1992  0.155036 -460.131576 -460.121420 -460.120476 -460.168692  34.546 -1791.210008 -1801.723294 -1812.392202 -1664.733686
62119    gdb_62120                 OC(CCC=O)C1CC1       4.83650    0.625140    0.598710   3.0173   80.78 -0.2481 -0.0187  0.2294  1867.4510  0.180157 -424.220132 -424.209980 -424.209035 -424.256609  36.313 -1983.112928 -1995.406456 -2007.260729 -1843.120690
62120    gdb_62121                 OC(CCC=O)C1CN1       4.95011    0.624690    0.598310   2.2880   76.87 -0.2480 -0.0248  0.2232  1835.8810  0.169237 -440.260675 -440.250742 -440.249798 -440.296959  35.155 -1859.949854 -1871.491627 -1882.753531 -1726.213881
62121    gdb_62122                 OC(CCC=O)C1CO1       3.96110    0.669660    0.602180   2.5493   73.46 -0.2509 -0.0226  0.2284  1790.7648  0.155916 -460.140590 -460.130484 -460.129540 -460.177433  34.825 -1796.866374 -1807.411035 -1818.079943 -1670.218742
62122    gdb_62123                 OC(CNC=O)C1CC1       4.36024    0.719710    0.664940   3.4133   77.46 -0.2483  0.0340  0.2823  1693.6749  0.170529 -440.293946 -440.284253 -440.283308 -440.329725  35.113 -1880.827706 -1892.520081 -1903.781357 -1746.774840
62123    gdb_62124                 OC(CNC=O)C1CN1       4.41478    0.722600    0.666470   3.4203   73.66 -0.2516  0.0273  0.2789  1659.7089  0.159503 -456.333912 -456.324400 -456.323456 -456.369563  34.025 -1757.302559 -1768.219333 -1778.888241 -1629.546747
62124    gdb_62125                 OC(CNC=O)C1CO1       3.22547    0.809830    0.680660   4.8194   70.42 -0.2500  0.0306  0.2806  1600.9063  0.146075 -476.213685 -476.204017 -476.203072 -476.249915  33.689 -1694.129973 -1704.060303 -1714.135587 -1573.475052
62125    gdb_62126                 OC(COC=N)C1CC1       3.34778    0.785090    0.688880   2.9266   78.48 -0.2648  0.0187  0.2835  1657.7811  0.169439 -440.258781 -440.248741 -440.247797 -440.295570  35.429 -1858.761352 -1870.235981 -1881.497885 -1725.342271
62126    gdb_62127                 OC(COC=N)C1CN1       2.35091    1.049920    0.807350   3.2980   74.14 -0.2467  0.0163  0.2629  1436.9534  0.158017 -456.297129 -456.287204 -456.286259 -456.333609  34.622 -1734.220895 -1744.878508 -1755.546789 -1606.985288
62127    gdb_62128                 OC(COC=N)C1CO1       4.28407    0.812680    0.755020   1.9378   70.69 -0.2614  0.0204  0.2818  1503.0801  0.145864 -476.180639 -476.171099 -476.170155 -476.216669  33.379 -1673.393311 -1683.403962 -1693.479874 -1552.612888
62128    gdb_62129                 OC(COC=O)C1CC1       4.84900    0.741610    0.704530   5.1973   73.38 -0.2735  0.0117  0.2852  1603.4802  0.157521 -460.162788 -460.153243 -460.152298 -460.198154  34.209 -1810.795819 -1821.692512 -1832.360793 -1683.221356
62129    gdb_62130                 OC(COC=O)C1CN1       4.87156    0.736070    0.675100   4.0384   70.20 -0.2640  0.0105  0.2744  1613.6328  0.146047 -476.201508 -476.191930 -476.190985 -476.237059  33.487 -1686.488796 -1696.475602 -1706.550886 -1565.407797
62130    gdb_62131                 OC(COC=O)C1CO1       2.82913    0.951240    0.776770   2.0611   65.80 -0.2784 -0.0003  0.2781  1424.0708  0.133816 -496.084437 -496.075103 -496.074159 -496.120065  32.384 -1625.296628 -1634.547993 -1644.030909 -1511.001511
62131    gdb_62132                  CC(CC#C)OCC=O       2.18199    0.908410    0.669060   2.9739   78.36 -0.2555 -0.0273  0.2281  1645.7592  0.153886 -422.991531 -422.980754 -422.979810 -423.029080  37.040 -1840.006363 -1850.130593 -1860.799501 -1714.057776
62132    gdb_62133                  CC(CC#N)NCC=O       3.63197    0.770090    0.663180   2.0810   77.14 -0.2470 -0.0305  0.2165  1627.2176  0.157199 -419.221119 -419.210961 -419.210017 -419.257364  35.484 -1823.199789 -1833.711820 -1844.380728 -1696.072741
62133    gdb_62134                  CC(CC#N)OCC=O       2.20498    0.914850    0.673510   5.1141   73.59 -0.2630 -0.0340  0.2289  1610.8824  0.143693 -439.099718 -439.089323 -439.088379 -439.137014  34.944 -1759.290507 -1768.765266 -1778.841178 -1639.560535
62134    gdb_62135                  CC(CCC=O)CC#C       5.68586    0.555160    0.527900   2.1967   86.57 -0.2511 -0.0228  0.2283  2035.9769  0.178573 -387.073947 -387.063053 -387.062109 -387.111199  38.288 -2028.056377 -2039.884922 -2051.739822 -1888.806483
62135    gdb_62136                  CC(CCC=O)CC#N       5.72655    0.554510    0.527060   1.7814   81.32 -0.2602 -0.0313  0.2289  2001.7698  0.168376 -403.182231 -403.171704 -403.170759 -403.219346  36.174 -1947.401390 -1958.571051 -1969.832327 -1814.442901
62136    gdb_62137                  CC(CNC=O)CC#C       4.87248    0.660250    0.638190   3.3461   82.89 -0.2537  0.0267  0.2804  1752.5545  0.168493 -403.147199 -403.136582 -403.135637 -403.184342  37.442 -1925.418495 -1936.531680 -1947.792956 -1792.477576
62137    gdb_62138                  CC(CNC=O)CC#N       4.77930    0.673040    0.646760   4.0368   77.61 -0.2636  0.0147  0.2783  1697.7797  0.158330 -419.255457 -419.245245 -419.244301 -419.292120  35.318 -1844.747193 -1855.225338 -1865.894246 -1717.882444
62138    gdb_62139                  CC(COC=N)CC#N       6.22176    0.591800    0.564500   4.9489   79.56 -0.2736  0.0109  0.2845  1894.0062  0.157559 -419.222898 -419.212546 -419.211602 -419.259905  35.246 -1824.316128 -1834.706422 -1845.375330 -1697.667241
62139    gdb_62140                  CC(COC=O)CC#C       5.93049    0.610790    0.579710   3.6270   79.54 -0.2717  0.0051  0.2768  1847.3431  0.155651 -423.018549 -423.008102 -423.007158 -423.055454  36.291 -1856.960401 -1867.291709 -1877.960617 -1730.607699
62140    gdb_62141                  CC(COC=O)CC#N       6.01812    0.608100    0.577330   3.6833   74.48 -0.2909 -0.0048  0.2861  1818.4416  0.145398 -439.125830 -439.115746 -439.114802 -439.162586  34.199 -1775.676022 -1785.345936 -1795.421848 -1655.607195
62141    gdb_62142                  CN(CCC=O)CC#N       5.82945    0.580330    0.553910   1.8105   78.57 -0.2483 -0.0346  0.2137  1910.7183  0.156760 -419.207425 -419.197129 -419.196185 -419.244209  35.086 -1814.606681 -1825.032115 -1835.701023 -1687.817860
62142    gdb_62143                  NC(CNC=O)CC#N       4.61079    0.719880    0.681230   5.8752   73.96 -0.2478  0.0078  0.2556  1608.5584  0.147522 -435.299723 -435.289607 -435.288663 -435.335839  34.987 -1723.920335 -1733.569541 -1743.645453 -1603.089712
62143    gdb_62144                  NC(COC=N)CC#N       6.42599    0.593040    0.566030   6.0837   76.27 -0.2599  0.0062  0.2660  1874.1949  0.146642 -435.266029 -435.255749 -435.254805 -435.303170  34.833 -1702.777047 -1712.323341 -1722.399253 -1582.589621
62144    gdb_62145                  NC(COC=O)CC#N       5.14447    0.672690    0.623140   4.2995   71.06 -0.2723  0.0065  0.2789  1686.6679  0.134948 -455.170689 -455.160989 -455.160045 -455.206269  33.625 -1655.221277 -1664.242974 -1673.725890 -1540.791874
62145    gdb_62146                  OC(CCC=O)CC#C       6.28066    0.556100    0.533210   2.8480   79.92 -0.2504 -0.0212  0.2292  1990.0692  0.154762 -422.999322 -422.988648 -422.987704 -423.036356  37.156 -1844.895285 -1855.084149 -1865.753057 -1718.623532
62146    gdb_62147                  OC(CCC=O)CC#N       6.32983    0.554870    0.531850   3.2607   74.78 -0.2606 -0.0308  0.2298  1958.0540  0.144621 -439.106664 -439.096417 -439.095473 -439.143456  34.982 -1763.649185 -1773.216815 -1783.292727 -1643.602948
62147    gdb_62148                  OC(CNC=O)CC#C       4.85195    0.648360    0.604400   3.2888   76.49 -0.2515  0.0267  0.2782  1782.4429  0.144995 -439.073189 -439.062915 -439.061970 -439.109731  36.047 -1742.643321 -1752.194008 -1762.269293 -1622.440207
62148    gdb_62149                  OC(CNC=O)CC#N       4.80136    0.651440    0.606070   3.2983   71.47 -0.2624  0.0115  0.2739  1744.7269  0.134816 -455.180125 -455.170278 -455.169334 -455.216432  33.889 -1661.142452 -1670.071905 -1679.554821 -1547.169248
62149    gdb_62150                  OC(COC=N)CC#C       2.88600    0.788950    0.672640   2.2760   76.77 -0.2588  0.0177  0.2765  1651.2163  0.144117 -439.038577 -439.028121 -439.027177 -439.075524  36.240 -1720.923980 -1730.360460 -1740.436372 -1600.975007
62150    gdb_62151                  OC(COC=N)CC#N       2.88777    0.792510    0.672410   4.7271   71.86 -0.2753  0.0072  0.2826  1619.9264  0.134030 -455.146010 -455.136046 -455.135102 -455.182633  34.006 -1639.734983 -1648.591017 -1658.073933 -1525.960071
62151    gdb_62152                  OC(COC=O)CC#C       5.12623    0.694520    0.637730   4.7844   72.32 -0.2718  0.0130  0.2848  1669.9460  0.132472 -458.945999 -458.936050 -458.935106 -458.981781  34.816 -1675.101390 -1683.967465 -1693.450381 -1561.158933
62152    gdb_62153                  OC(COC=O)CC#N       3.16074    0.744420    0.641280   4.5858   67.53 -0.2966 -0.0112  0.2854  1648.1695  0.121808 -475.048612 -475.038845 -475.037901 -475.084934  33.011 -1590.887800 -1598.978901 -1607.868821 -1483.661572
62153    gdb_62154                  CC(CC=O)OCC=O       2.49390    0.758540    0.605010   2.7396   74.11 -0.2512 -0.0356  0.2156  1774.9513  0.153741 -460.169270 -460.158442 -460.157497 -460.207592  35.919 -1814.863332 -1824.954932 -1835.623212 -1689.143786
62154    gdb_62155                  CC(CCC=O)CC=O       5.31522    0.531290    0.504800   0.6584   81.72 -0.2519 -0.0292  0.2227  2100.9395  0.178386 -424.250631 -424.239678 -424.238734 -424.288853  37.117 -2002.251325 -2014.042219 -2025.897119 -1863.354090
62155    gdb_62156                  CC(CCC=O)NC=O       2.22213    0.874670    0.689370   4.0564   77.88 -0.2495 -0.0213  0.2281  1640.8367  0.168202 -440.326941 -440.316258 -440.315314 -440.365060  36.348 -1901.532365 -1912.603506 -1923.865410 -1768.947871
62156    gdb_62157                  CC(CCC=O)OC=N       2.72313    0.721420    0.596860   3.6443   79.92 -0.2522 -0.0222  0.2300  1829.1695  0.167674 -440.297819 -440.287215 -440.286271 -440.335295  36.206 -1883.258048 -1894.378762 -1905.640667 -1750.270066
62157    gdb_62158                  CC(CCC=O)OC=O       2.56517    0.742040    0.602530   3.5213   75.01 -0.2573 -0.0274  0.2299  1785.7616  0.155459 -460.200916 -460.190483 -460.189539 -460.238313  35.212 -1834.721482 -1845.060948 -1855.729856 -1708.421490
62158    gdb_62159                  CC(CNC=O)CC=O       4.56528    0.639910    0.615870   4.6246   77.99 -0.2523 -0.0263  0.2260  1790.2212  0.168264 -440.324143 -440.313496 -440.312551 -440.361927  36.274 -1899.776595 -1910.870327 -1922.131603 -1766.981885
62159    gdb_62160                  CC(CNC=O)NC=O       2.18847    1.079660    0.777990   5.2655   74.47 -0.2399  0.0066  0.2466  1458.6032  0.158680 -456.403453 -456.393398 -456.392454 -456.440064  35.023 -1800.940162 -1811.516199 -1822.185107 -1673.786759
62160    gdb_62161                  CC(CNC=O)OC=N       1.99029    1.122790    0.818220   0.4518   75.32 -0.2557  0.0195  0.2752  1437.4211  0.157615 -456.371889 -456.361490 -456.360546 -456.410047  35.333 -1781.133468 -1791.493642 -1802.162550 -1654.950821
62161    gdb_62162                  CC(CNC=O)OC=O       2.00142    1.124680    0.837600   2.5064   70.41 -0.2646  0.0047  0.2693  1398.7566  0.145336 -476.275393 -476.265171 -476.264227 -476.313071  34.416 -1732.852298 -1742.434988 -1752.510900 -1613.106011
62162    gdb_62163                  CC(COC=N)CC=O       6.35797    0.560400    0.536470   2.8526   79.87 -0.2576 -0.0284  0.2292  1994.8680  0.167481 -440.292626 -440.281817 -440.280873 -440.330961  36.222 -1879.999394 -1890.991469 -1902.253373 -1747.550442
62163    gdb_62164                  CC(COC=N)NC=O       3.43543    0.746160    0.683760   2.9808   76.61 -0.2536  0.0096  0.2632  1660.8636  0.157744 -456.369232 -456.358827 -456.357883 -456.407205  35.157 -1779.466177 -1789.822585 -1800.491493 -1653.167440
62164    gdb_62165                  CC(COC=N)OC=N       2.27076    1.007050    0.801850   4.8024   76.71 -0.2602  0.0144  0.2746  1475.0234  0.157098 -456.336737 -456.326488 -456.325544 -456.373459  35.136 -1759.075272 -1769.529572 -1780.198480 -1631.991522
62165    gdb_62166                  CC(COC=N)OC=O       2.23715    1.002920    0.796160   4.1749   72.21 -0.2672 -0.0031  0.2641  1458.6180  0.144772 -476.239876 -476.229762 -476.228818 -476.276842  34.140 -1710.565061 -1720.215522 -1730.291434 -1590.371987
62166    gdb_62167                  CC(COC=O)CC=O       5.99279    0.578250    0.551280   2.3694   74.78 -0.2620 -0.0331  0.2288  1910.4821  0.155489 -460.195688 -460.185217 -460.184273 -460.233266  35.112 -1831.440865 -1841.756485 -1852.425393 -1705.254452
62167    gdb_62168                  CC(COC=O)NC=O       2.02742    1.161370    0.894190   3.0642   70.11 -0.2652  0.0044  0.2696  1343.4076  0.145739 -476.272588 -476.262601 -476.261657 -476.308962  34.135 -1731.092136 -1740.822290 -1750.898202 -1610.527576
62168    gdb_62169                  CC(COC=O)OC=N       2.26734    1.001960    0.792110   6.2256   72.19 -0.2718  0.0083  0.2802  1462.3123  0.144851 -476.239704 -476.229656 -476.228712 -476.276177  34.137 -1710.457130 -1720.149006 -1730.224918 -1589.954694
62169    gdb_62170                  CC(COC=O)OC=O       2.23093    0.997110    0.784970   5.7689   67.70 -0.2835 -0.0072  0.2763  1447.6352  0.132512 -496.142701 -496.132764 -496.131820 -496.179543  33.148 -1661.857813 -1670.730790 -1680.213706 -1548.324492
62170    gdb_62171                  CN(CCC=O)CC=O       5.73204    0.548010    0.521340   0.6813   78.63 -0.2385 -0.0338  0.2047  2026.4661  0.166766 -440.279951 -440.269271 -440.268327 -440.317510  36.089 -1872.045717 -1883.118741 -1894.380645 -1739.109818
62171    gdb_62172                  OC(CCC=O)CC=O       6.36388    0.531800    0.511970   1.0601   74.82 -0.2529 -0.0294  0.2235  2044.6654  0.154893 -460.178154 -460.167571 -460.166627 -460.215625  35.830 -1820.438122 -1830.683461 -1841.352369 -1694.184566
62172    gdb_62173                  OC(CNC=O)CC=O       5.13186    0.619370    0.577510   1.4717   71.47 -0.2558 -0.0314  0.2244  1827.9659  0.145090 -476.251986 -476.241793 -476.240849 -476.289023  34.738 -1718.164195 -1727.765083 -1737.840995 -1598.015674
62173    gdb_62174                  OC(COC=N)CC=O       6.57554    0.566690    0.541570   3.6564   72.79 -0.2516 -0.0252  0.2264  1949.4521  0.144328 -476.219485 -476.209082 -476.208138 -476.257202  34.746 -1697.769525 -1707.238636 -1717.314548 -1578.047711
62174    gdb_62175                  OC(COC=O)CC=O       6.10982    0.607970    0.576270   1.7023   67.67 -0.2571 -0.0317  0.2253  1808.4469  0.132144 -496.121937 -496.111800 -496.110856 -496.159264  33.784 -1648.828216 -1657.575691 -1667.058607 -1535.599237
62175    gdb_62176                  CC(CCCC#C)C#C       4.88768    0.570120    0.526350   0.2195   91.68 -0.2574  0.0510  0.3085  2058.6156  0.178783 -349.895839 -349.884894 -349.883950 -349.932596  39.533 -2052.967857 -2064.765026 -2076.619926 -1913.663369
62176    gdb_62177                  CC(CCCC#C)C#N       4.91813    0.569240    0.526070   3.4466   86.26 -0.2691  0.0351  0.3041  2026.5660  0.168604 -366.004596 -365.994007 -365.993063 -366.041208  37.416 -1972.609682 -1983.741064 -1995.002968 -1839.591579
62177    gdb_62178                  CC(CCCC#N)C#C       4.90936    0.568170    0.524740   3.5394   86.48 -0.2693  0.0322  0.3015  2024.6716  0.168631 -366.004451 -365.993895 -365.992951 -366.041011  37.378 -1972.518693 -1983.670783 -1994.932687 -1839.467960
62178    gdb_62179                  CC(CCCC#N)C#N       4.93903    0.567300    0.524420   0.8528   81.08 -0.3235  0.0209  0.3444  1992.8509  0.158421 -382.112300 -382.102091 -382.101147 -382.148717  35.298 -1891.590740 -1902.071395 -1912.740303 -1764.827647
62179    gdb_62180                  CC(CNCC#C)C#N       5.11725    0.597780    0.557130   3.5883   83.37 -0.2470  0.0278  0.2748  1921.1987  0.157334 -382.039662 -382.029240 -382.028296 -382.076045  36.571 -1846.009741 -1856.356737 -1867.025645 -1719.225313
62180    gdb_62181                  CC(CNCC#N)C#C       5.12563    0.597840    0.554560   3.5003   83.52 -0.2539  0.0175  0.2714  1920.6887  0.157289 -382.038151 -382.027745 -382.026801 -382.074521  36.575 -1845.061575 -1855.418611 -1866.087519 -1718.268989
62181    gdb_62182                  CC(CNCC#N)C#N       5.16713    0.597360    0.555210   0.3375   78.18 -0.2684  0.0068  0.2752  1886.7753  0.147056 -398.145624 -398.135561 -398.134617 -398.181865  34.523 -1763.897679 -1773.580770 -1783.656682 -1643.401518
62182    gdb_62183                  CC(COCC#C)C#C       5.22320    0.627120    0.578130   0.9003   85.13 -0.2605  0.0275  0.2880  1874.0562  0.154643 -385.808979 -385.798286 -385.797342 -385.845569  37.794 -1862.129192 -1872.306761 -1882.975669 -1735.834849
62183    gdb_62184                  CC(COCC#C)C#N       5.24380    0.626780    0.578330   3.5016   79.82 -0.2721  0.0158  0.2878  1841.5077  0.144409 -401.916935 -401.906591 -401.905647 -401.953381  35.714 -1781.268383 -1790.775772 -1800.851684 -1661.261052
62184    gdb_62185                  CC(COCC#N)C#C       5.23995    0.625970    0.577170   3.8965   79.98 -0.2734  0.0049  0.2783  1841.1984  0.144377 -401.914465 -401.904140 -401.903196 -401.950902  35.722 -1779.718435 -1789.237747 -1799.313659 -1659.705457
62185    gdb_62186                  CC(COCC#N)C#N       5.25826    0.625810    0.577470   1.2244   74.69 -0.3034 -0.0066  0.2968  1808.5642  0.134104 -418.021348 -418.011363 -418.010419 -418.057641  33.684 -1698.184309 -1707.027793 -1716.510709 -1584.458342
62186    gdb_62187                  CC(NCCC#C)C#N       4.87717    0.595630    0.546890   3.8194   83.25 -0.2486  0.0251  0.2737  1949.2268  0.157106 -382.039735 -382.029267 -382.028323 -382.076276  36.845 -1846.055549 -1856.373680 -1867.042588 -1719.370267
62187    gdb_62188                  CC(NCCC#N)C#C       4.90497    0.595640    0.545620   3.7840   83.52 -0.2432  0.0303  0.2735  1943.6895  0.157136 -382.040409 -382.029982 -382.029037 -382.076847  36.795 -1846.478490 -1856.822349 -1867.490629 -1719.728575
62188    gdb_62189                  CC(NCCC#N)C#N       4.86772    0.594490    0.545250   1.9798   78.15 -0.2636  0.0139  0.2776  1915.6657  0.146867 -398.147108 -398.137015 -398.136071 -398.183458  34.760 -1764.828902 -1774.493168 -1784.569080 -1644.401140
62189    gdb_62190                  CC(OCCC#C)C#C       4.74950    0.622580    0.569640   1.1477   85.07 -0.2582  0.0343  0.2925  1906.1385  0.154513 -385.811265 -385.800539 -385.799595 -385.848340  37.924 -1863.563678 -1873.720539 -1884.389447 -1737.573676
62190    gdb_62191                  CC(OCCC#C)C#N       4.73141    0.621570    0.570610   4.0688   79.73 -0.2730  0.0141  0.2871  1876.5200  0.144166 -401.917644 -401.907227 -401.906283 -401.954864  35.908 -1781.713287 -1791.174867 -1801.250779 -1662.191647
62191    gdb_62192                  CC(OCCC#N)C#C       4.75997    0.621080    0.567780   3.6514   79.99 -0.2706  0.0215  0.2921  1873.0997  0.144272 -401.919077 -401.908730 -401.907786 -401.955888  35.827 -1782.612507 -1792.118013 -1802.193925 -1662.834217
62192    gdb_62193                  CC(OCCC#N)C#N       4.75645    0.620360    0.568330   2.3933   74.69 -0.2994  0.0022  0.3016  1843.5151  0.133854 -418.024415 -418.014349 -418.013404 -418.061554  33.859 -1700.108879 -1708.901535 -1718.383823 -1586.913785
62193    gdb_62194                  NC(CCCC#C)C#N       5.21044    0.567640    0.528650   2.2395   83.02 -0.2653  0.0248  0.2901  1999.8100  0.157795 -382.048037 -382.037592 -382.036648 -382.084478  36.922 -1851.265129 -1861.597692 -1872.266600 -1724.517096
62194    gdb_62195                  NC(CCCC#N)C#N       5.08881    0.569310    0.526490   0.9646   77.59 -0.2745  0.0099  0.2844  1961.1809  0.147419 -398.152062 -398.142001 -398.141057 -398.188210  34.912 -1767.937582 -1777.621928 -1787.697840 -1647.383062
62195    gdb_62196                  NC(CNCC#C)C#N       5.43014    0.602100    0.561970   4.3038   79.87 -0.2537  0.0191  0.2727  1881.2734  0.146585 -398.080743 -398.070523 -398.069579 -398.116865  35.974 -1723.184267 -1732.768840 -1742.844752 -1602.613433
62196    gdb_62197                  NC(CNCC#N)C#N       5.44032    0.601710    0.560160   1.8458   74.69 -0.2686  0.0009  0.2695  1847.9866  0.136257 -414.186233 -414.176364 -414.175420 -414.222207  33.970 -1640.776020 -1649.691668 -1659.174584 -1526.489689
62197    gdb_62198                  NC(COCC#C)C#N       2.15908    1.072710    0.986990   3.6857   73.86 -0.2701  0.0122  0.2823  1314.3593  0.134065 -417.956725 -417.946664 -417.945720 -417.993341  35.106 -1657.632794 -1666.428588 -1675.911504 -1544.109514
62198    gdb_62199                  NC(COCC#N)C#N       2.27611    1.001830    0.993610   4.2861   69.19 -0.2786 -0.0086  0.2700  1308.8083  0.123649 -434.061750 -434.052004 -434.051060 -434.098029  33.183 -1574.932756 -1583.037035 -1591.926955 -1467.575379
62199    gdb_62200                  OC(CCCC#C)C#C       5.37367    0.571100    0.531490   1.6599   84.58 -0.2592  0.0289  0.2882  2001.6880  0.155155 -385.819077 -385.808395 -385.807451 -385.855581  38.264 -1868.465778 -1878.650249 -1889.319157 -1742.117469
62200    gdb_62201                  OC(CCCC#C)C#N       5.37919    0.569720    0.530330   2.7158   79.30 -0.2691  0.0079  0.2770  1972.4824  0.144869 -401.925147 -401.914839 -401.913895 -401.961477  36.181 -1786.421487 -1795.951466 -1806.027378 -1666.341364
62201    gdb_62202                  OC(CCCC#N)C#C       5.42766    0.569070    0.530050   4.9115   79.43 -0.2773  0.0196  0.2969  1967.2429  0.145005 -401.927683 -401.917386 -401.916442 -401.963989  36.109 -1788.012849 -1797.549731 -1807.625643 -1667.917667
62202    gdb_62203                  OC(CCCC#N)C#N       5.42609    0.567690    0.528790   1.4780   74.17 -0.3150 -0.0017  0.3133  1938.4336  0.134704 -418.032671 -418.022752 -418.021808 -418.068786  34.053 -1705.289593 -1714.174493 -1723.657409 -1591.451930
62203    gdb_62204                  OC(CNCC#C)C#N       5.86065    0.611090    0.572180   5.3107   76.53 -0.2657  0.0107  0.2764  1832.8614  0.134195 -417.960824 -417.950968 -417.950024 -417.996652  34.654 -1660.204954 -1669.129387 -1678.612303 -1546.187196
62204    gdb_62205                  OC(CNCC#N)C#C       5.42995    0.637570    0.607010   5.0411   76.73 -0.2457  0.0101  0.2558  1755.9175  0.133853 -417.960586 -417.950496 -417.949552 -417.996774  35.286 -1660.055607 -1668.833203 -1678.316119 -1546.263752
62205    gdb_62206                  OC(CNCC#N)C#N       5.84416    0.610030    0.570460   2.9680   71.33 -0.2858 -0.0072  0.2787  1801.1793  0.123797 -434.065516 -434.055979 -434.055035 -434.101216  32.747 -1577.295955 -1585.531383 -1594.421303 -1469.575250
62206    gdb_62207                  OC(COCC#C)C#C       2.20882    1.006540    0.969130   0.5906   75.30 -0.2513  0.0202  0.2715  1347.7618  0.131372 -421.726946 -421.716586 -421.715642 -421.764190  36.498 -1674.319514 -1682.928310 -1692.411226 -1561.550499
62207    gdb_62208                  OC(COCC#C)C#N       2.26802    0.990620    0.984710   3.9353   70.43 -0.2764  0.0031  0.2795  1321.0380  0.121103 -437.833168 -437.823208 -437.822264 -437.869893  34.410 -1592.370603 -1600.341223 -1609.231143 -1485.653285
62208    gdb_62209                  OC(COCC#N)C#C       2.26168    0.994790    0.973000   3.7222   70.61 -0.2650  0.0005  0.2656  1325.1755  0.121013 -437.832499 -437.822480 -437.821536 -437.869294  34.498 -1591.950800 -1599.884396 -1608.774316 -1485.277407
62209    gdb_62210                  OC(COCC#N)C#N       3.48425    0.796770    0.669760   1.6316   66.48 -0.3117 -0.0145  0.2972  1555.6094  0.110675 -453.939712 -453.930076 -453.929131 -453.975871  32.409 -1510.623751 -1517.908503 -1526.204799 -1409.928637
62210    gdb_62211                  CC(CCCC#C)C=O       4.49726    0.553530    0.515700   2.2464   86.59 -0.2479 -0.0219  0.2259  2092.6073  0.178579 -387.073571 -387.062517 -387.061573 -387.111427  38.425 -2027.820434 -2039.548577 -2051.403477 -1888.949555
62211    gdb_62212                  CC(CCCC#N)C=O       4.50213    0.552280    0.514030   2.6910   81.39 -0.2569 -0.0305  0.2263  2057.5287  0.168405 -403.181749 -403.171070 -403.170126 -403.219446  36.302 -1947.098931 -1958.173210 -1969.435114 -1814.505652
62212    gdb_62213                  CC(CNCC#N)C=O       4.27429    0.621970    0.563140   2.7283   77.80 -0.2528 -0.0320  0.2208  1883.6256  0.157166 -419.217259 -419.206879 -419.205935 -419.254073  35.354 -1820.777604 -1831.150328 -1841.819236 -1694.007609
62213    gdb_62214                  CC(COCC#C)C=O       4.35169    0.651750    0.586460   1.3878   79.36 -0.2559 -0.0254  0.2305  1840.3698  0.154506 -422.987975 -422.977310 -422.976366 -423.024999  36.581 -1837.774941 -1847.969452 -1858.638360 -1711.496912
62214    gdb_62215                  CC(COCC#N)C=O       2.85001    0.783840    0.744040   3.8664   73.21 -0.2628 -0.0320  0.2307  1577.6207  0.144536 -439.094954 -439.084764 -439.083820 -439.131734  34.475 -1756.301055 -1765.904452 -1775.980364 -1636.247288
62215    gdb_62216                  CC(NCCC#N)C=O       5.67837    0.552910    0.519940   1.6450   78.00 -0.2517 -0.0347  0.2171  2013.8583  0.157025 -419.221511 -419.211052 -419.210107 -419.258602  35.630 -1823.445773 -1833.768923 -1844.437204 -1696.849597
62216    gdb_62217                  CC(OCCC#C)C=O       5.77499    0.576140    0.540190   2.1217   79.19 -0.2575 -0.0308  0.2267  1974.4093  0.154298 -422.993459 -422.982713 -422.981769 -423.030776  36.864 -1841.216200 -1851.359883 -1862.028791 -1715.122032
62217    gdb_62218                  CC(OCCC#N)C=O       5.82682    0.573650    0.537950   1.3544   74.24 -0.2671 -0.0397  0.2274  1941.9146  0.144022 -439.100703 -439.090320 -439.089376 -439.137852  34.803 -1759.908604 -1769.390892 -1779.466804 -1640.086388
62218    gdb_62219                  CN(CCCC#C)C=O       4.62641    0.566950    0.553810   3.3850   84.02 -0.2431  0.0276  0.2707  1996.7248  0.168502 -403.141384 -403.130736 -403.129792 -403.178501  36.922 -1921.769530 -1932.863262 -1944.125166 -1788.812296
62219    gdb_62220                  CN(CCCC#N)C=O       4.68538    0.564780    0.550720   3.4597   79.08 -0.2543  0.0166  0.2709  1964.7577  0.158277 -419.248917 -419.238641 -419.237697 -419.285856  34.819 -1840.643284 -1851.081269 -1861.750177 -1713.951727
62220    gdb_62221                  OC(CCCC#C)C=O       6.10239    0.546430    0.519210   2.0737   79.73 -0.2615 -0.0408  0.2207  2034.8736  0.155520 -423.003631 -422.993288 -422.992344 -423.040104  36.500 -1847.599222 -1857.995791 -1868.664699 -1720.975435
62221    gdb_62222                  OC(CCCC#N)C=O       6.17291    0.544230    0.517860   4.2570   74.54 -0.2854 -0.0494  0.2361  1999.6829  0.145355 -439.111931 -439.101978 -439.101034 -439.148198  34.357 -1766.954275 -1776.706392 -1786.782304 -1646.578596
62222    gdb_62223                  OC(CNCC#N)C=O       4.06583    0.666120    0.612890   3.6302   70.84 -0.2500 -0.0507  0.1993  1732.2790  0.133434 -455.137935 -455.127814 -455.126870 -455.174834  34.269 -1634.667848 -1643.425363 -1652.908279 -1521.066128
62223    gdb_62224                  OC(COCC#C)C=O       2.83681    0.880880    0.819820   2.6125   70.66 -0.2632 -0.0352  0.2280  1441.7860  0.131944 -458.913024 -458.903079 -458.902135 -458.949613  34.644 -1654.409281 -1663.277865 -1672.760781 -1540.973224
62224    gdb_62225                  OC(COCC#N)C=O       2.67382    0.913570    0.861740   3.5662   65.81 -0.2769 -0.0448  0.2321  1382.8077  0.121487 -475.017879 -475.008255 -475.007311 -475.054594  32.696 -1571.602566 -1579.783400 -1588.673320 -1464.622949
62225    gdb_62226                  CC(CCCC=O)C#C       4.77680    0.538720    0.502280   2.2365   86.86 -0.2503 -0.0226  0.2278  2131.7259  0.178672 -387.073207 -387.062253 -387.061309 -387.110703  38.309 -2027.592021 -2039.382915 -2051.237815 -1888.495238
62226    gdb_62227                  CC(CCCC=O)C#N       4.81479    0.537550    0.501580   2.2970   81.48 -0.2594 -0.0308  0.2286  2099.8495  0.168474 -403.181557 -403.170947 -403.170003 -403.218971  36.218 -1946.978449 -1958.096026 -1969.357930 -1814.207585
62227    gdb_62228                  CC(CCNC=O)C#C       3.87581    0.645540    0.595380   3.2334   83.45 -0.2525  0.0285  0.2810  1855.2855  0.168758 -403.145540 -403.134913 -403.133969 -403.182830  37.378 -1924.377458 -1935.484367 -1946.746271 -1791.528782
62228    gdb_62229                  CC(CCNC=O)C#N       3.81580    0.654280    0.604420   3.5414   78.06 -0.2627  0.0175  0.2802  1803.8607  0.158510 -419.253918 -419.243624 -419.242680 -419.291232  35.309 -1843.781457 -1854.208146 -1864.877054 -1717.325216
62229    gdb_62230                  CC(CCOC=N)C#N       4.89487    0.571550    0.525210   5.5698   79.82 -0.2724  0.0118  0.2842  2017.1393  0.157635 -419.220342 -419.209834 -419.208889 -419.258264  35.285 -1822.712215 -1833.004617 -1843.672898 -1696.637499
62230    gdb_62231                  CC(CCOC=O)C#C       4.06101    0.602440    0.559190   3.9676   79.89 -0.2704  0.0062  0.2765  1932.5263  0.155905 -423.016309 -423.005863 -423.004919 -423.053379  36.230 -1855.554781 -1865.886716 -1876.555624 -1729.305617
62231    gdb_62232                  CC(CCOC=O)C#N       4.18056    0.597080    0.555430   4.5851   74.76 -0.2898 -0.0032  0.2866  1909.8878  0.145619 -439.123543 -439.113433 -439.112489 -439.160507  34.175 -1774.240909 -1783.894508 -1793.970420 -1654.302604
62232    gdb_62233                  CC(CNCC=O)C#N       5.28565    0.556950    0.518810   1.9986   78.24 -0.2575 -0.0371  0.2204  2016.0053  0.157131 -419.218564 -419.208109 -419.207165 -419.255606  35.535 -1821.596504 -1831.922164 -1842.591072 -1694.969580
62233    gdb_62234                  CC(COCC=O)C#C       5.37977    0.579600    0.537860   2.1804   79.55 -0.2599 -0.0313  0.2285  1974.2889  0.154287 -422.989750 -422.978958 -422.978014 -423.027178  36.803 -1838.888769 -1849.003587 -1859.672495 -1712.864254
62234    gdb_62235                  CC(COCC=O)C#N       5.43301    0.578150    0.537190   1.6102   74.37 -0.2695 -0.0399  0.2296  1943.0612  0.144022 -439.097107 -439.086655 -439.085710 -439.134410  34.761 -1757.652081 -1767.091072 -1777.166356 -1637.926502
62235    gdb_62236                  CC(NCCC=O)C#N       4.79532    0.560260    0.520200   2.6055   78.46 -0.2542 -0.0336  0.2206  2023.8409  0.156959 -419.216131 -419.205645 -419.204700 -419.253435  35.652 -1820.069774 -1830.375982 -1841.044263 -1693.607258
62236    gdb_62237                  CC(OCCC=O)C#C       4.66439    0.585530    0.540520   2.6578   80.33 -0.2558 -0.0280  0.2278  1980.6600  0.154286 -422.987234 -422.976473 -422.975529 -423.025045  36.772 -1837.309956 -1847.444227 -1858.113135 -1711.525777
62237    gdb_62238                  CC(OCCC=O)C#N       3.57714    0.660370    0.578240   2.7601   74.62 -0.2622 -0.0340  0.2283  1846.8295  0.144094 -439.097486 -439.087101 -439.086157 -439.134806  34.756 -1757.889907 -1767.370941 -1777.446853 -1638.174995
62238    gdb_62239                  NC(CCNC=O)C#N       3.54851    0.868250    0.749050   6.3715   73.58 -0.2490  0.0028  0.2518  1468.6835  0.148181 -435.295827 -435.286105 -435.285161 -435.331208  34.464 -1721.475560 -1731.372005 -1741.447917 -1600.183718
62239    gdb_62240                  NC(CCOC=N)C#N       5.18264    0.571710    0.529670   4.7008   76.54 -0.2676  0.0158  0.2834  1982.4286  0.146950 -435.264888 -435.254578 -435.253634 -435.302385  34.733 -1702.061059 -1711.588528 -1721.664440 -1582.097026
62240    gdb_62241                  NC(CCOC=O)C#N       4.51720    0.591480    0.555810   4.1443   71.50 -0.2850  0.0008  0.2858  1887.2789  0.134897 -455.168252 -455.158289 -455.157344 -455.205119  33.638 -1653.692038 -1662.548700 -1672.030988 -1540.070238
62241    gdb_62242                  OC(CCCC=O)C#C       5.24919    0.537490    0.503800   3.2324   79.76 -0.2495 -0.0212  0.2283  2081.2606  0.155062 -422.996801 -422.986106 -422.985162 -423.034031  37.040 -1843.313335 -1853.489021 -1864.157929 -1717.164573
62242    gdb_62243                  OC(CCCC=O)C#N       5.25085    0.535780    0.502350   1.9054   74.54 -0.2594 -0.0307  0.2287  2052.6349  0.144770 -439.102328 -439.092015 -439.091071 -439.139376  34.973 -1760.928306 -1770.454520 -1780.530432 -1641.042712
62243    gdb_62244                  OC(CCNC=O)C#C       3.32668    0.721430    0.633900   3.8288   75.62 -0.2517  0.0264  0.2781  1715.3546  0.145059 -439.069005 -439.058590 -439.057645 -439.105941  36.266 -1740.017824 -1749.480032 -1759.555316 -1620.061948
62244    gdb_62245                  OC(CCNC=O)C#N       3.29550    0.734720    0.641290   5.3705   70.44 -0.2629  0.0064  0.2693  1667.9153  0.134788 -455.174582 -455.164574 -455.163630 -455.211094  34.198 -1657.664170 -1666.492594 -1675.975510 -1543.819605
62245    gdb_62246                  OC(CCOC=N)C#C       5.29888    0.573930    0.532900   2.5582   77.89 -0.2613  0.0207  0.2820  1985.3703  0.144330 -439.036589 -439.026032 -439.025088 -439.074187  36.076 -1719.676492 -1729.049594 -1739.125506 -1600.136027
62246    gdb_62247                  OC(CCOC=N)C#N       5.35792    0.571110    0.530180   3.8855   72.74 -0.2726  0.0001  0.2727  1960.0381  0.133984 -455.141447 -455.131259 -455.130315 -455.178843  34.026 -1636.871659 -1645.587132 -1655.070048 -1523.581812
62247    gdb_62248                  OC(CCOC=O)C#C       4.48300    0.597740    0.564030   3.7641   72.82 -0.2766  0.0072  0.2838  1880.4584  0.132268 -458.940237 -458.930031 -458.929086 -458.977115  34.986 -1671.485683 -1680.190488 -1689.672777 -1558.230976
62248    gdb_62249                  OC(CCOC=O)C#N       4.62104    0.591570    0.557600   2.7708   67.85 -0.2900 -0.0052  0.2848  1863.1514  0.121898 -475.044490 -475.034648 -475.033704 -475.081256  32.943 -1588.301208 -1596.345245 -1605.235165 -1481.353594
62249    gdb_62250                  OC(CNCC=O)C#N       5.95774    0.567930    0.534390   3.0252   71.41 -0.2719 -0.0467  0.2251  1924.7971  0.133926 -455.139018 -455.129111 -455.128167 -455.175493  33.695 -1635.347440 -1644.239242 -1653.722158 -1521.479657
62250    gdb_62251                  OC(COCC=O)C#C       3.49850    0.880990    0.743420   3.3905   72.17 -0.2387 -0.0152  0.2235  1469.5645  0.131489 -458.909360 -458.899344 -458.898400 -458.945297  35.191 -1652.110088 -1660.934119 -1670.417035 -1538.264895
62251    gdb_62252                  OC(COCC=O)C#N       3.56286    0.682800    0.592620   3.6040   66.71 -0.2678 -0.0384  0.2294  1756.9216  0.120301 -475.013775 -475.003570 -475.002626 -475.050978  33.570 -1569.027269 -1576.843521 -1585.733441 -1462.353876
62252    gdb_62253                  CC(CCCC=O)C=O       4.50026    0.523100    0.489010   0.7687   81.84 -0.2499 -0.0309  0.2190  2170.2974  0.178413 -424.250868 -424.239770 -424.238826 -424.289637  37.234 -2002.400044 -2014.099950 -2025.954850 -1863.846057
62253    gdb_62254                  CC(CCNC=O)C=O       3.68390    0.641240    0.589030   1.9293   78.29 -0.2496 -0.0252  0.2244  1856.4887  0.168591 -440.323444 -440.312705 -440.311761 -440.362102  36.280 -1899.337966 -1910.373967 -1921.635871 -1767.091699
62254    gdb_62255                  CC(CCOC=N)C=O       4.65931    0.548930    0.510000   3.8219   79.94 -0.2549 -0.0278  0.2271  2097.9520  0.167656 -440.290384 -440.279410 -440.278466 -440.329451  36.290 -1878.592519 -1889.481055 -1900.742959 -1746.602903
62255    gdb_62256                  CC(CCOC=O)C=O       3.65392    0.598150    0.536430   3.4960   75.00 -0.2593 -0.0329  0.2264  1972.4944  0.155599 -460.193868 -460.183268 -460.182324 -460.232155  35.200 -1830.298798 -1840.533470 -1851.202378 -1704.557290
62256    gdb_62257                  CC(COCC=O)C=O       4.38974    0.602360    0.546180   2.5604   73.94 -0.2589 -0.0316  0.2274  1938.3742  0.154141 -460.168563 -460.157794 -460.156850 -460.206448  35.600 -1814.419683 -1824.548306 -1835.217214 -1688.425916
62257    gdb_62258                  CC(OCCC=O)C=O       5.73400    0.540980    0.511130   1.5331   74.56 -0.2596 -0.0358  0.2237  2056.6060  0.154031 -460.169183 -460.158376 -460.157432 -460.207435  35.732 -1814.808739 -1824.913516 -1835.582424 -1689.045268
62258    gdb_62259                  CN(CCCC=O)C=O       4.87038    0.537200    0.517420   1.8305   79.52 -0.2474 -0.0307  0.2167  2075.4293  0.168393 -440.318770 -440.308096 -440.307152 -440.356648  35.722 -1896.404989 -1907.481778 -1918.743682 -1763.669265
62259    gdb_62260                  CN(CCNC=O)C=O       3.44916    0.752480    0.645930   6.1208   74.95 -0.2422  0.0161  0.2582  1685.1701  0.158325 -456.391154 -456.380761 -456.379817 -456.428422  35.001 -1793.222429 -1803.586368 -1814.255276 -1666.481299
62260    gdb_62261                  CN(CCOC=N)C=O       2.12828    1.137620    0.885130   5.1280   75.28 -0.2482  0.0196  0.2678  1368.2709  0.157785 -456.358665 -456.348461 -456.347517 -456.395735  34.599 -1772.835289 -1783.317827 -1793.986735 -1645.969912
62261    gdb_62262                  CN(CCOC=O)C=O       2.20267    1.061570    0.855630   6.0503   71.00 -0.2558  0.0001  0.2559  1387.0837  0.145530 -476.261852 -476.251805 -476.250861 -476.298864  33.599 -1724.355199 -1734.047703 -1744.123615 -1604.190990
62262    gdb_62263                  OC(CCCC=O)C=O       6.22920    0.511520    0.490490   1.9385   75.02 -0.2520 -0.0452  0.2069  2120.8859  0.155447 -460.181354 -460.171019 -460.170074 -460.218509  35.262 -1822.446151 -1832.847112 -1843.515393 -1695.994302
62263    gdb_62264                  OC(CCNC=O)C=O       4.04160    0.673460    0.613880   2.2024   71.03 -0.2564 -0.0407  0.2156  1745.3648  0.145557 -476.254537 -476.244527 -476.243583 -476.291020  34.441 -1719.764971 -1729.480692 -1739.556604 -1599.268810
62264    gdb_62265                  OC(CCOC=N)C=O       6.02148    0.548260    0.526330   1.9757   73.27 -0.2638 -0.0471  0.2167  2008.1606  0.144722 -476.221412 -476.211248 -476.210304 -476.259072  34.279 -1698.978735 -1708.597820 -1718.673732 -1579.221152
62265    gdb_62266                  OC(CCOC=O)C=O       5.02303    0.568010    0.555980   3.2315   68.18 -0.2809 -0.0517  0.2293  1906.5045  0.132677 -496.124986 -496.115154 -496.114209 -496.161696  33.203 -1650.741491 -1659.680356 -1669.162645 -1537.125339
62266    gdb_62267                  OC(CNCC=O)C=O       3.70683    0.630880    0.589770   2.8422   70.97 -0.2402 -0.0449  0.1953  1829.3555  0.143512 -476.211116 -476.200603 -476.199659 -476.248822  35.261 -1692.517902 -1701.917987 -1711.993899 -1572.789185
62267    gdb_62268                  OC(COCC=O)C=O       3.19282    0.890410    0.735190   3.8341   66.79 -0.2410 -0.0546  0.1863  1470.7117  0.131475 -496.092186 -496.082329 -496.081385 -496.128542  33.725 -1630.159195 -1639.082373 -1648.565289 -1516.320905
62268    gdb_62269             CC1(C#C)C2C3C1CN23       2.83866    1.703950    1.348470   1.7552   80.46 -0.2405  0.0382  0.2787   994.8861  0.147082 -364.708452 -364.700674 -364.699730 -364.740198  31.348 -1787.119277 -1798.237481 -1808.313393 -1664.418677
62269    gdb_62270             CC1(C#C)C2C3CC1C23       3.18745    1.517940    1.306490   0.7291   84.47 -0.2456  0.0585  0.3041  1036.8775  0.158703 -348.669097 -348.661134 -348.660190 -348.701013  32.360 -1911.027831 -1922.919127 -1933.588035 -1782.056534
62270    gdb_62271             CC1(C#C)C2C3CC1N23       3.26153    1.526910    1.311560   1.9493   80.66 -0.2442  0.0487  0.2929  1017.6675  0.147283 -364.717099 -364.709234 -364.708290 -364.749007  31.354 -1792.545347 -1803.608958 -1813.684870 -1669.946404
62271    gdb_62272             CC1(C#C)C2C3CN1C23       3.27984    1.561520    1.342000   1.8375   81.09 -0.2294  0.0454  0.2748  1002.2781  0.146790 -364.695351 -364.687524 -364.686580 -364.727153  31.580 -1778.898281 -1789.985738 -1800.061650 -1656.232822
62272    gdb_62273             CC1(C#C)C2C3OC1C23       3.26854    1.557440    1.327360   1.3364   76.78 -0.2320  0.0486  0.2806   989.0260  0.134298 -384.584366 -384.576615 -384.575671 -384.616165  30.989 -1721.525133 -1731.771728 -1741.254644 -1605.595356
62273    gdb_62274             CC1(C#C)C2CC3C2N13       3.27226    1.554760    1.347030   1.8350   80.89 -0.2393  0.0428  0.2821  1002.5714  0.146830 -364.707805 -364.699968 -364.699024 -364.739633  31.496 -1786.713278 -1797.794460 -1807.870372 -1664.064134
62274    gdb_62275             CC1(C#N)C2C3C1CN23       2.84642    1.723130    1.361540   4.2238   74.96 -0.2579  0.0180  0.2759   968.4501  0.136824 -380.816240 -380.808796 -380.807852 -380.847853  29.264 -1706.153045 -1716.591658 -1726.074574 -1589.746361
62275    gdb_62276             CC1(C#N)C2C3CC1C23       3.18725    1.533760    1.317740   4.1356   78.91 -0.2698  0.0406  0.3103  1009.5888  0.148509 -364.778548 -364.770938 -364.769994 -364.810313  30.224 -1831.105147 -1842.328773 -1852.404685 -1708.416470
62276    gdb_62277             CC1(C#N)C2C3CC1N23       3.26916    1.539260    1.321620   4.9805   75.19 -0.2641  0.0294  0.2936   991.3389  0.137007 -380.824872 -380.817351 -380.816407 -380.856625  29.275 -1711.569703 -1721.959997 -1731.442913 -1595.250870
62277    gdb_62278             CC1(C#N)C2C3CN1C23       3.28029    1.578220    1.353830   4.8627   75.52 -0.2498  0.0263  0.2761   975.3754  0.136543 -380.803264 -380.795795 -380.794851 -380.834886  29.484 -1698.010489 -1708.433413 -1717.916329 -1581.609452
62278    gdb_62279             CC1(C#N)C2C3OC1C23       3.26883    1.573030    1.338360   3.2050   71.43 -0.2552  0.0296  0.2849   962.3378  0.124097 -400.692583 -400.685197 -400.684253 -400.724205  28.848 -1640.828103 -1650.414558 -1659.304478 -1531.164631
62279    gdb_62280             CC1(C#N)C2CC3C2N13       3.27217    1.570400    1.358390   4.6753   75.39 -0.2609  0.0237  0.2846   976.0469  0.136532 -380.815391 -380.807892 -380.806948 -380.847070  29.442 -1705.620290 -1716.024389 -1725.507305 -1589.255021
62280    gdb_62281             NC1(C#N)C2C3C1CN23       2.90021    1.735700    1.369660   4.7887   71.45 -0.2507  0.0151  0.2659   943.3957  0.125743 -396.856583 -396.849269 -396.848325 -396.888045  28.920 -1582.864470 -1592.495478 -1601.385398 -1472.740405
62281    gdb_62282             NC1(C#N)C2C3CC1C23       3.26558    1.539400    1.335590   4.6068   75.46 -0.2524  0.0291  0.2815   982.9602  0.137497 -380.823994 -380.816548 -380.815603 -380.855533  29.877 -1711.018750 -1721.456107 -1730.938396 -1594.565630
62282    gdb_62283             NC1(C#N)C2C3CC1N23       3.34966    1.545100    1.339520   5.2828   71.77 -0.2588  0.0163  0.2751   964.9452  0.125967 -396.869319 -396.861967 -396.861023 -396.900839  28.933 -1590.856424 -1600.463587 -1609.353507 -1480.768755
62283    gdb_62284             NC1(C#N)C2C3NC1C23       3.33936    1.565930    1.346310   4.4193   71.90 -0.2411  0.0273  0.2684   955.7507  0.126314 -396.858370 -396.851162 -396.850218 -396.889705  28.922 -1583.985828 -1593.683352 -1602.573272 -1473.782070
62284    gdb_62285             NC1(C#N)C2C3OC1C23       3.37728    1.575750    1.354380   3.2288   68.09 -0.2503  0.0184  0.2687   936.1185  0.113355 -416.739156 -416.732014 -416.731070 -416.770495  28.272 -1521.448909 -1530.299296 -1538.596220 -1417.985225
62285    gdb_62286             OC1(C#C)C2C3C1CN23       2.97070    1.694620    1.357060   2.2868   73.41 -0.2393  0.0248  0.2641   954.5399  0.123326 -400.630787 -400.623238 -400.622294 -400.662395  30.164 -1602.050557 -1611.534728 -1620.424648 -1492.378299
62286    gdb_62287             OC1(C#C)C2C3CC1C23       3.37157    1.518010    1.327490   1.1434   77.58 -0.2490  0.0370  0.2860   992.4371  0.135141 -384.599104 -384.591424 -384.590480 -384.630777  31.077 -1730.773361 -1741.064509 -1750.547425 -1614.764517
62287    gdb_62288             OC1(C#C)C2C3CC1N23       3.44880    1.527970    1.332820   1.4738   73.92 -0.2501  0.0243  0.2743   973.1785  0.123617 -400.645965 -400.638346 -400.637402 -400.677684  30.127 -1611.574889 -1621.015134 -1629.905054 -1501.972284
62288    gdb_62289             OC1(C#C)C2C3OC1C23       3.45664    1.569690    1.351190   2.3845   69.30 -0.2398  0.0319  0.2717   941.9389  0.111239 -420.513612 -420.506416 -420.505472 -420.544927  29.123 -1540.793129 -1549.610258 -1557.907182 -1437.674575
62289    gdb_62290             OC1(C#N)C2C3C1CN23       2.97409    1.714160    1.370810   3.5997   68.04 -0.2592  0.0044  0.2636   928.2394  0.112964 -416.736236 -416.729049 -416.728105 -416.767658  28.115 -1519.616582 -1528.438732 -1536.735656 -1416.204982
62290    gdb_62291             OC1(C#N)C2C3CC1C23       3.36239    1.534930    1.339740   3.2602   72.15 -0.2725  0.0179  0.2903   965.2731  0.124855 -400.706102 -400.698799 -400.697855 -400.737571  28.976 -1649.311398 -1658.949936 -1667.839856 -1539.551916
62291    gdb_62292             OC1(C#N)C2C3CC1N23       3.44676    1.540840    1.344080   3.7749   68.59 -0.2703  0.0033  0.2737   947.1878  0.113295 -416.750895 -416.743667 -416.742723 -416.782369  28.053 -1528.815237 -1537.611658 -1545.908582 -1425.436267
62292    gdb_62293             OC1(C#N)C2C3NC1C23       3.42107    1.576190    1.355230   5.5532   67.94 -0.2500  0.0217  0.2717   934.4252  0.113867 -416.740505 -416.733618 -416.732674 -416.771629  27.638 -1522.295418 -1531.305820 -1539.602744 -1418.696820
62293    gdb_62294             OC1(C#N)C2C3OC1C23       3.45507    1.585490    1.362820   4.3915   64.13 -0.2656  0.0110  0.2766   915.5900  0.100824 -436.619509 -436.612641 -436.611697 -436.650670  27.125 -1458.640278 -1466.774050 -1474.477978 -1361.802462
62294    gdb_62295             CC1(C#C)C2C3CC2C13       3.33254    1.461710    1.170920   0.6248   86.02 -0.2507  0.0503  0.3010  1090.6235  0.158261 -348.646802 -348.638852 -348.637908 -348.678763  32.122 -1897.037518 -1908.936971 -1919.605879 -1768.094459
62295    gdb_62296             CC1(C#C)C2C3CC2N13       3.39512    1.512160    1.208710   1.7014   82.73 -0.2309  0.0338  0.2647  1052.1840  0.146362 -364.679143 -364.671285 -364.670340 -364.711020  31.456 -1768.727615 -1779.795619 -1789.870904 -1646.109219
62296    gdb_62297             CC1(C#C)C2C3CN2C13       3.39901    1.486520    1.187770   2.0327   82.84 -0.2328  0.0447  0.2775  1064.4148  0.146472 -364.675332 -364.667479 -364.666535 -364.707231  31.354 -1766.336179 -1777.407320 -1787.483232 -1643.731588
62297    gdb_62298             CC1(C#C)C2C3OC2C13       3.39621    1.458010    1.172780   1.6115   77.57 -0.2343  0.0425  0.2768  1050.5570  0.133712 -384.557954 -384.550165 -384.549221 -384.589880  30.979 -1704.951366 -1715.174115 -1724.657031 -1589.101282
62298    gdb_62299             CC1(C#N)C2C3CC2C13       3.34358    1.473440    1.180180   4.1172   80.40 -0.2984  0.0312  0.3296  1063.1649  0.148118 -364.755891 -364.748306 -364.747362 -364.787683  29.974 -1816.887676 -1828.126990 -1838.202902 -1694.215942
62299    gdb_62300             CC1(C#N)C2C3CC2N13       3.40545    1.525160    1.218600   4.4216   77.11 -0.2528  0.0136  0.2664  1025.1851  0.136058 -380.786363 -380.778841 -380.777897 -380.818093  29.406 -1687.404959 -1697.794625 -1707.277541 -1571.071693
62300    gdb_62301             CC1(C#N)C2C3CN2C13       3.41283    1.498460    1.197480   5.3928   77.21 -0.2509  0.0246  0.2755  1037.0875  0.136318 -380.783291 -380.775805 -380.774861 -380.815002  29.225 -1685.477251 -1695.889508 -1705.372424 -1569.132063
62301    gdb_62302             CC1(C#N)C2C3OC2C13       3.41810    1.466130    1.181140   3.2930   72.18 -0.2527  0.0226  0.2753  1024.0291  0.123521 -400.665673 -400.658250 -400.657306 -400.697424  28.842 -1623.941836 -1633.505073 -1642.394993 -1514.359312
62302    gdb_62303             NC1(C#N)C2C3CC2C13       3.46176    1.464570    1.187340   3.0511   77.03 -0.2660  0.0286  0.2947  1039.7989  0.137307 -380.800984 -380.793540 -380.792596 -380.832659  29.462 -1696.579768 -1707.018380 -1716.501296 -1580.211989
62303    gdb_62304             NC1(C#N)C2C3CN2C13       3.52359    1.492690    1.205580   4.3863   73.78 -0.2505  0.0219  0.2724  1013.3300  0.125503 -396.827767 -396.820420 -396.819476 -396.859362  28.721 -1564.782170 -1574.392471 -1583.282391 -1454.741565
62304    gdb_62305             NC1(C#N)C2C3OC2C13       3.54356    1.456330    1.187850   2.4867   68.89 -0.2511  0.0200  0.2711  1001.0274  0.112753 -416.710869 -416.703611 -416.702667 -416.742475  28.293 -1503.698562 -1512.476158 -1520.773082 -1400.402423
62305    gdb_62306             OC1(C#C)C2C3CC2C13       3.54555    1.448290    1.181920   1.1140   78.86 -0.2529  0.0351  0.2880  1048.2713  0.134677 -384.573132 -384.565441 -384.564497 -384.604925  30.858 -1714.475697 -1724.759942 -1734.242858 -1598.542154
62306    gdb_62307             OC1(C#C)C2C3CN2C13       3.60885    1.475760    1.199700   1.1971   75.69 -0.2368  0.0272  0.2640  1021.7880  0.122810 -400.600252 -400.592627 -400.591683 -400.632019  30.136 -1582.889570 -1592.326050 -1601.215970 -1473.317086
62307    gdb_62308             OC1(C#C)C2C3OC2C13       3.62776    1.441450    1.182540   2.3404   70.55 -0.2341  0.0255  0.2595  1009.1012  0.110170 -420.483565 -420.476058 -420.475114 -420.515291  29.682 -1521.938366 -1530.560339 -1538.857263 -1419.077718
62308    gdb_62309             OC1(C#N)C2C3CC2C13       3.54079    1.462770    1.192110   3.3741   73.32 -0.2869  0.0158  0.3027  1020.5280  0.124426 -400.679838 -400.672525 -400.671581 -400.711429  28.758 -1632.830501 -1642.462764 -1651.352684 -1523.147576
62309    gdb_62310             OC1(C#N)C2C3CN2C13       3.60744    1.490020    1.210090   4.3831   70.15 -0.2549  0.0068  0.2617   994.4578  0.112555 -416.705551 -416.698318 -416.697374 -416.737082  28.048 -1500.361469 -1509.154752 -1517.451676 -1397.018267
62310    gdb_62311             OC1(C#N)C2C3NC2C13       3.59173    1.458550    1.192940   3.2575   69.50 -0.2446  0.0105  0.2551   999.2204  0.112949 -416.712112 -416.704925 -416.703981 -416.743646  28.053 -1504.478555 -1513.300704 -1521.597628 -1401.137236
62311    gdb_62312             OC1(C#N)C2C3OC2C13       3.63247    1.452930    1.191930   2.3218   65.27 -0.2542  0.0050  0.2592   982.2406  0.099850 -436.588818 -436.581691 -436.580747 -436.620337  27.597 -1439.381399 -1447.352646 -1455.056574 -1342.768231
62312    gdb_62313             CC1(C#C)C2C3CC3C12       3.84642    1.264650    1.108050   0.8800   85.70 -0.2151  0.0399  0.2551  1139.6616  0.157789 -348.635838 -348.627453 -348.626509 -348.668412  33.580 -1890.157509 -1901.783996 -1912.452904 -1761.599113
62313    gdb_62314             CC1(C#C)C2C3CC3N12       3.97903    1.290720    1.130730   1.8494   82.71 -0.2224  0.0273  0.2497  1108.2567  0.145871 -364.672135 -364.663910 -364.662966 -364.704528  32.724 -1764.330032 -1775.167740 -1785.243652 -1642.035431
62314    gdb_62315             CC1(C#C)C2C3CN3C12       3.86701    1.290960    1.126120   1.3859   82.86 -0.2251  0.0305  0.2556  1108.1044  0.146219 -364.674325 -364.666134 -364.665190 -364.706624  32.562 -1765.704277 -1776.563320 -1786.639232 -1643.350690
62315    gdb_62316             CC1(C#C)C2C3NC3C12       3.90801    1.297340    1.135030   2.2660   82.26 -0.2133  0.0372  0.2505  1101.1515  0.145946 -364.677503 -364.669201 -364.668257 -364.710013  32.866 -1767.698501 -1778.487890 -1788.563802 -1645.477318
62316    gdb_62317             CC1(C#C)C2C3OC3C12       3.97946    1.308510    1.148660   1.6689   78.02 -0.2382  0.0258  0.2640  1074.1550  0.133266 -384.563747 -384.555555 -384.554611 -384.596220  32.046 -1708.586525 -1718.556388 -1728.039304 -1593.079689
62317    gdb_62318             CC1(C#N)C2C3CC3C12       3.84081    1.274610    1.115220   4.3721   79.87 -0.2338  0.0210  0.2548  1110.6945  0.147647 -364.744547 -364.736536 -364.735592 -364.776959  31.372 -1809.769214 -1820.741209 -1830.817121 -1687.486535
62318    gdb_62319             CC1(C#N)C2C3CC3N12       3.97319    1.300440    1.137640   5.2055   76.82 -0.2434  0.0072  0.2506  1080.0387  0.135640 -380.779170 -380.771302 -380.770358 -380.811408  30.592 -1682.891287 -1693.063835 -1702.546751 -1566.876795
62319    gdb_62320             CC1(C#N)C2C3CN3C12       3.86566    1.300560    1.133200   3.9863   77.07 -0.2461  0.0110  0.2571  1079.7371  0.136083 -380.781811 -380.774010 -380.773066 -380.813917  30.355 -1684.548538 -1694.763130 -1704.246046 -1568.451215
62320    gdb_62321             CC1(C#N)C2C3NC3C12       3.90029    1.309420    1.143580   5.3448   76.46 -0.2310  0.0185  0.2495  1071.6267  0.135841 -380.786433 -380.778527 -380.777583 -380.818729  30.624 -1687.448885 -1697.597588 -1707.080504 -1571.470789
62321    gdb_62322             CC1(C#N)C2C3OC3C12       3.96927    1.321210    1.157530   3.8974   72.31 -0.2593  0.0068  0.2661  1044.7369  0.123152 -400.671769 -400.663978 -400.663034 -400.703992  29.821 -1627.767131 -1637.099445 -1645.989365 -1518.480791
62322    gdb_62323             NC1(C#N)C2C3CC3C12       4.03655    1.265750    1.123570   3.1321   77.05 -0.2263  0.0230  0.2492  1089.0584  0.136620 -380.794015 -380.786184 -380.785240 -380.825983  30.974 -1692.206658 -1702.402424 -1711.885340 -1576.022739
62323    gdb_62324             NC1(C#N)C2C3CN3C12       4.07335    1.290590    1.139900   2.9602   74.19 -0.2422  0.0112  0.2534  1058.5547  0.124960 -396.831324 -396.823640 -396.822696 -396.863215  29.989 -1567.014220 -1576.413050 -1585.302970 -1457.159357
62324    gdb_62325             NC1(C#N)C2C3NC3C12       4.07501    1.302530    1.149420   5.9218   73.21 -0.2241  0.0192  0.2432  1050.1899  0.125245 -396.833248 -396.825750 -396.824805 -396.864845  29.935 -1568.221547 -1577.737094 -1586.626386 -1458.182196
62325    gdb_62326             NC1(C#N)C2C3OC3C12       4.13201    1.312520    1.160610   4.3818   69.06 -0.2403  0.0072  0.2475  1025.6581  0.112407 -416.716849 -416.709410 -416.708466 -416.748438  29.290 -1507.451066 -1516.115082 -1524.412006 -1404.144259
62326    gdb_62327             OC1(C#C)C2C3CC3C12       4.14723    1.268610    1.131880   1.2936   78.90 -0.2152  0.0319  0.2471  1092.2035  0.134021 -384.566327 -384.558287 -384.557343 -384.598350  32.313 -1710.205498 -1720.270743 -1729.753659 -1594.416283
62327    gdb_62328             OC1(C#C)C2C3CN3C12       4.17904    1.293200    1.148320   1.1735   76.07 -0.2276  0.0219  0.2495  1061.6291  0.122432 -400.604163 -400.596286 -400.595342 -400.636091  31.285 -1585.343758 -1594.622106 -1603.512026 -1475.872303
62328    gdb_62329             OC1(C#C)C2C3NC3C12       4.21766    1.309820    1.164040   4.0261   74.84 -0.2271  0.0342  0.2613  1049.0072  0.122987 -400.611533 -400.604080 -400.603136 -400.643007  30.535 -1589.968499 -1599.512911 -1608.402831 -1480.212155
62329    gdb_62330             OC1(C#C)C2C3OC3C12       4.27044    1.314950    1.171150   3.2492   70.66 -0.2396  0.0205  0.2602  1027.9022  0.110209 -420.493594 -420.486181 -420.485237 -420.525056  30.028 -1528.231654 -1536.912613 -1545.209537 -1425.205343
62330    gdb_62331             OC1(C#N)C2C3CC3C12       4.13468    1.277470    1.138430   3.8758   73.14 -0.2344  0.0127  0.2471  1064.2370  0.123805 -400.672650 -400.664999 -400.664055 -400.704473  30.149 -1628.319967 -1637.740132 -1646.630052 -1518.782623
62331    gdb_62332             OC1(C#N)C2C3CN3C12       4.17182    1.301380    1.154460   2.7972   70.37 -0.2490  0.0015  0.2505  1034.4434  0.112157 -416.709199 -416.701708 -416.700763 -416.740933  29.151 -1502.650622 -1511.282008 -1519.578304 -1399.434804
62332    gdb_62333             OC1(C#N)C2C3NC3C12       4.21108    1.322040    1.173310   6.9400   69.14 -0.2459  0.0152  0.2611  1019.6979  0.112664 -416.718298 -416.711205 -416.710261 -416.749607  28.409 -1508.360326 -1517.241461 -1525.538385 -1404.877817
62333    gdb_62334             OC1(C#N)C2C3OC3C12       4.26046    1.327400    1.180370   5.4099   65.07 -0.2692  0.0013  0.2706   998.9597  0.099866 -436.599188 -436.592122 -436.591178 -436.630490  27.953 -1445.888668 -1453.898192 -1461.602120 -1349.139330
62334    gdb_62335            CC1(C#C)C2CC(=O)C12       3.65379    1.111030    1.086990   2.7567   80.84 -0.2438 -0.0225  0.2213  1168.4338  0.133630 -384.646990 -384.638432 -384.637488 -384.679893  32.813 -1760.822257 -1770.562452 -1780.045368 -1645.585249
62335    gdb_62336            CC1(C#C)C2CC(=O)N12       3.66773    1.173890    1.138500   3.7137   76.83 -0.2512 -0.0233  0.2279  1116.1701  0.121785 -400.693018 -400.684591 -400.683647 -400.725758  32.016 -1641.101070 -1650.034288 -1658.924208 -1532.139152
62336    gdb_62337              CC1(C#C)C2N1CC2=O       3.81907    1.126790    1.095160   2.0295   77.53 -0.2468 -0.0365  0.2102  1141.7200  0.121686 -400.679409 -400.671008 -400.670064 -400.712168  31.983 -1632.561300 -1641.510833 -1650.400753 -1523.611305
62337    gdb_62338            CC1(C#C)C2NC(=O)C12       3.87093    1.135120    1.087230   3.3013   77.24 -0.2448 -0.0118  0.2330  1136.6384  0.122692 -400.707250 -400.698893 -400.697949 -400.739906  31.963 -1650.031778 -1659.008922 -1667.898842 -1541.017149
62338    gdb_62339            CC1(C#C)C2OC(=N)C12       3.96857    1.137330    1.087940   2.1391   78.67 -0.2521 -0.0040  0.2481  1141.1115  0.122195 -400.684115 -400.675746 -400.674802 -400.716822  31.924 -1635.514357 -1644.483971 -1653.373891 -1526.531732
62339    gdb_62340            CC1(C#C)C2OC(=O)C12       4.00950    1.136260    1.084300   3.7273   72.96 -0.2666 -0.0207  0.2458  1121.4055  0.110188 -420.587254 -420.579065 -420.578121 -420.619860  30.873 -1587.004146 -1595.198159 -1603.495083 -1484.695707
62340    gdb_62341            CC1(C#N)C2CC(=N)N12       3.61886    1.186230    1.147330   5.7723   76.20 -0.2655 -0.0224  0.2431  1107.0240  0.123827 -396.897075 -396.888895 -396.887951 -396.929678  30.727 -1608.273564 -1617.361149 -1626.251069 -1498.865487
62341    gdb_62342            CC1(C#N)C2CC(=O)C12       3.65140    1.118630    1.093210   2.7685   74.92 -0.2633 -0.0399  0.2234  1139.3822  0.123328 -400.753047 -400.744826 -400.743881 -400.785828  30.708 -1678.769808 -1687.832293 -1696.721585 -1569.833618
62342    gdb_62343            CC1(C#N)C2CC(=O)N12       3.66180    1.182140    1.143830   4.5078   71.00 -0.2716 -0.0418  0.2298  1088.5232  0.111442 -416.797097 -416.789017 -416.788073 -416.829673  29.958 -1557.807408 -1566.069191 -1574.366115 -1455.119952
62343    gdb_62344              CC1(C#N)C2N1CC2=O       3.81866    1.132450    1.100790   2.9460   71.60 -0.2696 -0.0547  0.2149  1113.9871  0.111366 -416.783806 -416.775752 -416.774807 -416.816394  29.924 -1549.467186 -1557.745284 -1566.041581 -1446.787260
62344    gdb_62345            CC1(C#N)C2NC(=O)C12       3.86995    1.142070    1.091370   2.6809   71.37 -0.2678 -0.0303  0.2375  1108.8127  0.112378 -416.812591 -416.804572 -416.803628 -416.845114  29.883 -1567.530032 -1575.830094 -1584.127018 -1464.809319
62345    gdb_62346            CC1(C#N)C2OC(=N)C12       3.96647    1.143700    1.093900   2.2850   72.76 -0.2806 -0.0230  0.2576  1112.7183  0.111892 -416.789109 -416.781089 -416.780145 -416.821670  29.817 -1552.794866 -1561.094300 -1569.391224 -1450.097998
62346    gdb_62347            CC1(C#N)C2OC(=O)C12       4.00876    1.142550    1.089900   0.7059   67.19 -0.2994 -0.0404  0.2589  1093.3505  0.099854 -436.691179 -436.683331 -436.682387 -436.723637  28.796 -1503.613848 -1511.132661 -1518.836589 -1407.589911
62347    gdb_62348            NC1(C#C)C2OC(=N)C12       4.14057    1.140320    1.097510   2.8183   75.23 -0.2364 -0.0052  0.2312  1115.7419  0.111009 -416.724968 -416.716649 -416.715704 -416.757746  31.546 -1512.545811 -1520.657620 -1528.953916 -1409.985113
62348    gdb_62349            NC1(C#C)C2OC(=O)C12       4.18415    1.140170    1.095350   4.1131   69.61 -0.2464 -0.0220  0.2245  1095.2678  0.099086 -436.628314 -436.620237 -436.619293 -436.660826  30.453 -1464.165495 -1471.540608 -1479.244536 -1368.175443
62349    gdb_62350            NC1(C#N)C2NC(=O)C12       4.04484    1.149440    1.105630   2.1375   68.16 -0.2646 -0.0275  0.2371  1080.8388  0.101671 -432.858203 -432.850420 -432.849476 -432.890438  29.277 -1447.547801 -1455.106775 -1462.810703 -1351.023739
62350    gdb_62351            NC1(C#N)C2OC(=N)C12       4.13729    1.145560    1.105450   1.5067   69.58 -0.2760 -0.0194  0.2566  1088.2602  0.100954 -432.831591 -432.823760 -432.822816 -432.863902  29.377 -1430.848532 -1438.377385 -1446.081313 -1334.372161
62351    gdb_62352            NC1(C#N)C2OC(=O)C12       4.19911    1.144520    1.101680   1.1305   64.01 -0.2918 -0.0357  0.2560  1068.3903  0.088897 -452.733858 -452.726186 -452.725242 -452.766104  28.355 -1381.791133 -1388.531207 -1395.642139 -1292.011538
62352    gdb_62353            OC1(C#C)C2CC(=O)C12       3.87405    1.122320    1.108530   2.8554   73.85 -0.2437 -0.0210  0.2227  1120.6761  0.109972 -420.572298 -420.564088 -420.563144 -420.604890  31.467 -1577.619122 -1585.799957 -1594.096881 -1475.301897
62353    gdb_62354            OC1(C#C)C2NC(=O)C12       4.10733    1.144590    1.116660   3.3652   70.30 -0.2476 -0.0144  0.2332  1087.7510  0.099070 -436.630919 -436.622890 -436.621945 -436.663310  30.564 -1465.800156 -1473.205389 -1480.908690 -1369.734175
62354    gdb_62355            OC1(C#C)C2OC(=N)C12       4.21547    1.147730    1.109300   2.4207   71.75 -0.2502 -0.0116  0.2387  1093.6884  0.098481 -436.604309 -436.596387 -436.595442 -436.636556  30.490 -1449.102141 -1456.574518 -1464.277819 -1352.945800
62355    gdb_62356            OC1(C#C)C2OC(=O)C12       4.25475    1.148400    1.108060   3.6150   66.20 -0.2636 -0.0293  0.2343  1072.8370  0.086487 -456.507752 -456.500005 -456.499061 -456.539921  29.421 -1400.782693 -1407.476332 -1414.587264 -1311.314970
62356    gdb_62357            OC1(C#N)C2CC(=O)C12       3.87770    1.125940    1.115360   1.6344   68.06 -0.2644 -0.0400  0.2244  1093.0339  0.099608 -436.676211 -436.668359 -436.667415 -436.708639  29.385 -1494.221293 -1501.737596 -1509.441524 -1398.178531
62357    gdb_62358            OC1(C#N)C2OC(=N)C12       4.21864    1.153250    1.115990   3.4327   65.88 -0.2797 -0.0311  0.2486  1065.8576  0.087993 -452.706929 -452.699303 -452.698359 -452.739056  28.537 -1364.892943 -1371.661883 -1378.772815 -1275.038675
62358    gdb_62359              CC1(C#C)C2CC1C2=O       2.32469    1.861030    1.194320   3.1108   79.03 -0.2432  0.0052  0.2485  1042.3774  0.134064 -384.618333 -384.610045 -384.609101 -384.650801  32.265 -1742.839732 -1752.749354 -1762.232270 -1627.329757
62359    gdb_62360              CC1(C#C)C2NC1C2=O       2.38045    1.816310    1.181820   1.8827   76.03 -0.2523 -0.0042  0.2482  1032.5392  0.122646 -400.655460 -400.647308 -400.646364 -400.687839  31.448 -1617.533087 -1626.638870 -1635.528790 -1508.344638
62360    gdb_62361              CC1(C#C)C2OC1C2=O       2.35774    1.840630    1.180180   2.7831   71.78 -0.2622 -0.0180  0.2441  1018.6729  0.109341 -420.528125 -420.519963 -420.519019 -420.560581  31.111 -1549.900167 -1558.111122 -1566.408046 -1447.497601
62361    gdb_62362              CC1(C#N)C2CC1C2=O       2.36357    1.849610    1.200110   5.6314   73.66 -0.2604 -0.0137  0.2467  1019.8290  0.123654 -400.724090 -400.716101 -400.715157 -400.756481  30.266 -1660.599030 -1669.807097 -1678.697017 -1551.418111
62362    gdb_62363              CC1(C#N)C2NC1C2=O       2.42281    1.802480    1.186650   4.4529   70.78 -0.2696 -0.0233  0.2464  1010.4217  0.112245 -416.760366 -416.752539 -416.751595 -416.792596  29.462 -1534.758375 -1543.178918 -1551.475842 -1431.853801
62363    gdb_62364              CC1(C#N)C2OC1C2=O       2.39893    1.825020    1.184320   3.8648   66.66 -0.2803 -0.0378  0.2425   997.1017  0.098902 -436.631875 -436.624034 -436.623090 -436.664184  29.142 -1466.400054 -1473.923260 -1481.627188 -1370.282618
62364    gdb_62365              OC1(C#C)C2CC1C2=O       2.41321    1.834910    1.200680   2.7230   71.84 -0.2433 -0.0053  0.2380  1001.2211  0.110515 -420.545329 -420.537393 -420.536449 -420.577471  30.931 -1560.695832 -1569.048604 -1577.345528 -1458.096228
62365    gdb_62366              OC1(C#C)C2NC1C2=O       2.43994    1.827420    1.194390   1.2633   68.62 -0.2512 -0.0199  0.2313   986.7977  0.099202 -436.580573 -436.572937 -436.571993 -436.612512  29.756 -1434.207588 -1441.859432 -1449.563360 -1337.857973
62366    gdb_62367              OC1(C#C)C2OC1C2=O       2.46092    1.811560    1.187490   3.3485   64.70 -0.2601 -0.0286  0.2315   977.9453  0.085448 -456.446422 -456.438470 -456.437526 -456.478742  29.969 -1362.297566 -1368.862565 -1375.973497 -1272.924597
62367    gdb_62368              OC1(C#N)C2CC1C2=O       2.44523    1.830220    1.207440   4.6243   66.60 -0.2626 -0.0260  0.2365   978.3431  0.100111 -436.648709 -436.641131 -436.640187 -436.680659  28.907 -1476.963541 -1484.651781 -1492.355709 -1380.620829
62368    gdb_62369              OC1(C#N)C2NC1C2=O       2.48225    1.815000    1.199500   4.8375   63.50 -0.2717 -0.0401  0.2316   964.9498  0.088703 -452.682927 -452.675605 -452.674661 -452.714707  27.850 -1349.831472 -1356.791175 -1363.902107 -1259.759458
62369    gdb_62370              OC1(C#N)C2OC1C2=O       2.48769    1.810080    1.194130   2.9967   59.68 -0.2814 -0.0502  0.2311   955.2497  0.074913 -472.547804 -472.540181 -472.539237 -472.579951  28.052 -1277.311512 -1283.193782 -1289.711718 -1194.207358
62370    gdb_62371              CC1(C#C)C2CC1C=C2       2.57601    1.817220    1.348510   0.5845   85.30 -0.2272  0.0107  0.2379  1010.6886  0.158790 -348.683322 -348.675291 -348.674347 -348.715203  32.850 -1919.954147 -1931.802772 -1942.471680 -1790.960887
62371    gdb_62372              CC1(C#C)C2OC1C=C2       2.62417    1.838380    1.350610   1.3056   77.47 -0.2377 -0.0064  0.2314   975.2183  0.134358 -384.603466 -384.595624 -384.594680 -384.635244  31.529 -1733.510555 -1743.700046 -1753.182962 -1617.567600
62372    gdb_62373              CC1(C#N)C2CC1C=C2       2.57508    1.849070    1.366150   4.0494   79.84 -0.2445 -0.0053  0.2391   982.5531  0.148655 -364.793180 -364.785515 -364.784571 -364.824874  30.699 -1840.286859 -1851.475972 -1861.551884 -1717.553629
62373    gdb_62374              CC1(C#N)C2NC1C=C2       2.59560    1.872560    1.371780   3.3904   76.12 -0.2359 -0.0184  0.2175   961.1611  0.137289 -380.833626 -380.826102 -380.825157 -380.865207  29.922 -1717.062917 -1727.451328 -1736.933617 -1600.636152
62374    gdb_62375              CC1(C#N)C2OC1C=C2       2.62009    1.870570    1.367210   2.1671   72.23 -0.2572 -0.0234  0.2338   947.7067  0.124159 -400.711399 -400.703929 -400.702985 -400.742976  29.407 -1652.635313 -1662.169057 -1671.058977 -1542.943602
62375    gdb_62376              NC1(C#N)C2CC1C=C2       2.63438    1.845650    1.378570   2.9901   76.56 -0.2421 -0.0059  0.2362   957.4676  0.137760 -380.840606 -380.833079 -380.832135 -380.872154  30.223 -1721.442930 -1731.829459 -1741.312375 -1604.995457
62376    gdb_62377              NC1(C#N)C2NC1C=C2       2.65439    1.877110    1.384990   3.7327   73.62 -0.2361 -0.0174  0.2188   935.0049  0.126481 -396.880697 -396.873413 -396.872469 -396.911995  29.411 -1597.996222 -1607.646055 -1616.535975 -1487.769246
62377    gdb_62378              NC1(C#N)C2OC1C=C2       2.68242    1.872450    1.379560   2.5201   69.69 -0.2543 -0.0232  0.2311   922.0771  0.113326 -416.757501 -416.750247 -416.749303 -416.788831  28.935 -1532.960561 -1541.740667 -1550.037591 -1429.491230
62378    gdb_62379              OC1(C#C)C2CC1C=C2       2.68256    1.811320    1.365840   1.0756   78.59 -0.2292  0.0084  0.2376   966.9394  0.135128 -384.613205 -384.605424 -384.604480 -384.644871  31.637 -1739.621865 -1749.849635 -1759.332551 -1623.608629
62379    gdb_62380              OC1(C#C)C2NC1C=C2       2.69179    1.845400    1.374660   2.3003   74.71 -0.2299 -0.0068  0.2232   943.7351  0.124391 -400.655451 -400.648126 -400.647181 -400.686753  30.124 -1617.527439 -1627.152172 -1636.041465 -1507.663164
62380    gdb_62381              OC1(C#C)C2OC1C=C2       2.75097    1.824820    1.366330   3.0613   71.13 -0.2406 -0.0069  0.2337   932.8816  0.110336 -420.527322 -420.519459 -420.518515 -420.559596  30.474 -1549.396277 -1557.794858 -1566.091782 -1446.879504
62381    gdb_62382              OC1(C#N)C2CC1C=C2       2.67569    1.846130    1.385150   3.1620   73.18 -0.2483 -0.0088  0.2395   938.4990  0.124872 -400.720542 -400.713150 -400.712206 -400.751980  29.520 -1658.372628 -1667.955318 -1676.845238 -1548.593693
62382    gdb_62383              OC1(C#N)C2NC1C=C2       2.68752    1.879570    1.392690   4.7173   69.48 -0.2487 -0.0238  0.2249   916.0238  0.113987 -416.761944 -416.754943 -416.753998 -416.793088  28.145 -1535.748584 -1544.687450 -1552.983746 -1432.162536
62383    gdb_62384              OC1(C#N)C2OC1C=C2       2.73956    1.860880    1.385510   1.2260   65.83 -0.2607 -0.0254  0.2354   904.7941  0.100150 -436.632387 -436.625060 -436.624116 -436.663917  28.357 -1466.721339 -1474.567084 -1482.271012 -1370.115073
62384    gdb_62385               CC1(C#C)C2CC1CC2       2.42918    1.773700    1.327020   0.5264   87.65 -0.2521  0.0484  0.3005  1056.4025  0.183505 -349.915819 -349.907579 -349.906635 -349.947885  33.831 -2065.505487 -2079.000068 -2090.854968 -1923.257354
62385    gdb_62386               CC1(C#C)C2CC1OC2       2.51671    1.806420    1.339610   1.7849   80.78 -0.2362  0.0426  0.2788  1014.3506  0.159126 -385.830806 -385.822720 -385.821776 -385.862888  32.462 -1875.825831 -1887.639316 -1898.308224 -1746.702677
62386    gdb_62387               CC1(C#C)C2CCC1O2       3.07907    1.500670    1.279120   1.9415   80.73 -0.2510  0.0532  0.3042  1051.5415  0.159023 -385.835866 -385.827748 -385.826804 -385.867967  32.596 -1879.001027 -1890.794431 -1901.463339 -1749.889795
62387    gdb_62388               CC1(C#N)C2CC1CC2       2.42797    1.802190    1.343150   3.9596   82.04 -0.2950  0.0297  0.3247  1028.7756  0.173327 -366.025219 -366.017310 -366.016366 -366.057168  31.726 -1985.550800 -1998.363906 -2009.625810 -1849.606623
62388    gdb_62389               CC1(C#N)C2CC1OC2       2.52114    1.830980    1.355110   4.7123   75.25 -0.2562  0.0227  0.2790   987.5340  0.148887 -401.939140 -401.931399 -401.930454 -401.971053  30.389 -1795.202220 -1806.343015 -1816.418299 -1672.350391
62389    gdb_62390               CC1(C#N)C2CCC1N2       3.01060    1.518980    1.288560   3.6620   78.91 -0.2475  0.0330  0.2806  1037.5874  0.161826 -382.062630 -382.054811 -382.053867 -382.094576  31.070 -1860.422368 -1872.402770 -1883.071678 -1730.853682
62390    gdb_62391               CC1(C#N)C2CCC1O2       3.07415    1.517600    1.291010   4.9771   75.24 -0.2695  0.0342  0.3037  1023.8731  0.148769 -401.944480 -401.936701 -401.935757 -401.976434  30.510 -1798.553118 -1809.670068 -1819.745980 -1675.727016
62391    gdb_62392               CC1(C#N)C2CN1CC2       2.50006    1.849830    1.384150   3.9025   78.53 -0.2468  0.0126  0.2594   993.2221  0.161589 -382.050184 -382.042430 -382.041486 -382.082014  30.910 -1852.612391 -1864.633581 -1875.302489 -1722.970914
62392    gdb_62393               NC1(C#N)C2CC1CC2       2.47797    1.795570    1.352260   2.8887   78.74 -0.2648  0.0265  0.2914  1004.7797  0.162424 -382.071559 -382.063824 -382.062880 -382.103302  31.253 -1866.025396 -1878.058508 -1888.727416 -1736.329326
62393    gdb_62394               NC1(C#N)C2CC1OC2       2.57226    1.827340    1.365390   3.7719   71.95 -0.2552  0.0196  0.2747   963.0270  0.138064 -417.985579 -417.978038 -417.977093 -418.017238  29.871 -1675.738939 -1686.116055 -1695.598344 -1559.105096
62394    gdb_62395               NC1(C#N)C2CCC1N2       3.10031    1.519380    1.302870   2.7575   75.93 -0.2466  0.0248  0.2714  1012.4210  0.150764 -398.110111 -398.102364 -398.101420 -398.141983  30.688 -1741.612951 -1752.749354 -1762.825266 -1618.375204
62395    gdb_62396               NC1(C#N)C2CCC1O2       3.16171    1.520180    1.305920   4.0431   72.14 -0.2662  0.0257  0.2920   998.3918  0.137792 -417.991594 -417.983896 -417.982951 -418.023477  30.084 -1679.513406 -1689.792003 -1699.274292 -1563.020125
62396    gdb_62397               OC1(C#C)C2CC1CC2       2.50515    1.772700    1.341760   1.1754   80.48 -0.2512  0.0351  0.2863  1013.2582  0.159763 -385.842433 -385.834452 -385.833508 -385.874286  32.652 -1883.121879 -1895.001251 -1905.670159 -1753.855025
62397    gdb_62398               OC1(C#C)C2CC1OC2       2.59973    1.803630    1.353850   0.7512   73.74 -0.2325  0.0311  0.2636   971.5037  0.135475 -421.756999 -421.749223 -421.748278 -421.788769  31.222 -1693.178042 -1703.408321 -1712.890610 -1576.974043
62398    gdb_62399               OC1(C#C)C2CCC1O2       3.23555    1.508400    1.303020   1.5772   74.05 -0.2529  0.0288  0.2818  1005.5834  0.135083 -421.766323 -421.758252 -421.757308 -421.798595  31.546 -1699.028936 -1709.074100 -1718.557016 -1583.139946
62399    gdb_62400               OC1(C#N)C2CC1CC2       2.50332    1.799080    1.357570   3.3988   75.00 -0.2852  0.0164  0.3017   986.1189  0.149451 -401.949561 -401.941931 -401.940987 -401.981254  30.591 -1801.741491 -1812.951940 -1823.027852 -1678.751610
62400    gdb_62401               OC1(C#N)C2CC1OC2       2.60211    1.827920    1.369630   3.6027   68.32 -0.2552  0.0114  0.2666   944.9381  0.125136 -437.862897 -437.855478 -437.854534 -437.894487  29.172 -1611.025819 -1620.590938 -1629.480858 -1501.086242
62401    gdb_62402               OC1(C#N)C2CCC1N2       3.16157    1.523740    1.312540   2.6000   72.38 -0.2530  0.0086  0.2616   992.4794  0.137897 -417.990609 -417.982996 -417.982052 -418.022364  29.985 -1678.895309 -1689.227245 -1698.710161 -1562.321707
62402    gdb_62403               OC1(C#N)C2CCC1O2       3.22812    1.523870    1.315030   3.7287   68.67 -0.2735  0.0086  0.2821   978.6757  0.124892 -437.871699 -437.864108 -437.863164 -437.903500  29.410 -1616.549153 -1626.006341 -1634.896261 -1506.741980
62403    gdb_62404              CC1(C#C)C2CC2C1=O       2.36127    1.528180    1.357070   3.1028   79.24 -0.2364 -0.0205  0.2159  1047.8927  0.133703 -384.645631 -384.636984 -384.636040 -384.678575  32.900 -1759.969472 -1769.653819 -1779.136735 -1644.758192
62404    gdb_62405              CC1(C#C)C2CN2C1=O       2.45559    1.512430    1.381710   3.6937   75.08 -0.2441 -0.0221  0.2220  1023.5357  0.122092 -400.690357 -400.681835 -400.680891 -400.723239  31.963 -1639.431268 -1648.304873 -1657.194793 -1530.558457
62405    gdb_62406              CC1(C#C)C2NC2C1=O       2.38256    1.544370    1.358700   3.5268   75.75 -0.2373 -0.0288  0.2085  1026.1765  0.121991 -400.679754 -400.671198 -400.670254 -400.712670  32.239 -1632.777790 -1641.630060 -1650.519980 -1523.926314
62406    gdb_62407              CC1(C#C)C2OC2C1=O       2.40088    1.549190    1.363640   2.4888   71.77 -0.2435 -0.0406  0.2029  1007.3493  0.109264 -420.560745 -420.552292 -420.551348 -420.593637  31.426 -1570.369510 -1578.397861 -1586.694785 -1468.240538
62407    gdb_62408              CC1(C#C)N2CC2C1=O       2.36716    1.592510    1.376750   2.0104   76.06 -0.2432 -0.0331  0.2101  1016.8233  0.121726 -400.679370 -400.670861 -400.669917 -400.712192  32.092 -1632.536827 -1641.418589 -1650.308509 -1523.626365
62408    gdb_62409              CC1(C#N)C2CC2C1=O       2.36369    1.541230    1.365060   5.2889   73.80 -0.2615 -0.0400  0.2215  1023.3142  0.123443 -400.752064 -400.743772 -400.742828 -400.784844  30.799 -1678.152966 -1687.170898 -1696.060818 -1569.216149
62409    gdb_62410              CC1(C#N)C2CN2C1=N       2.45037    1.521810    1.383370   5.0749   74.49 -0.2701 -0.0211  0.2491  1016.4250  0.124130 -396.898006 -396.889785 -396.888841 -396.930630  30.693 -1608.857775 -1617.919632 -1626.809552 -1499.462876
62410    gdb_62411              CC1(C#N)C2CN2C1=O       2.46340    1.522110    1.387010   5.4426   69.78 -0.2689 -0.0424  0.2265   999.8382  0.111804 -416.794966 -416.786806 -416.785862 -416.827655  29.886 -1556.470186 -1564.681769 -1572.978693 -1453.853639
62411    gdb_62412              CC1(C#N)C2NC2C1=O       2.38523    1.557680    1.365870   5.0048   70.37 -0.2612 -0.0483  0.2129  1001.7619  0.111700 -416.785754 -416.777556 -416.776612 -416.818493  30.150 -1550.689573 -1558.877311 -1567.174235 -1448.104402
62412    gdb_62413              CC1(C#N)C2OC2C1=O       2.40697    1.561110    1.369230   3.3748   66.47 -0.2690 -0.0608  0.2082   983.4798  0.098944 -436.665577 -436.657477 -436.656533 -436.698293  29.357 -1487.548363 -1494.909043 -1502.612971 -1391.686323
62413    gdb_62414              CC1(C#N)N2CC2C1=O       2.36982    1.605450    1.383720   5.1483   70.60 -0.2675 -0.0535  0.2140   993.2034  0.111359 -416.783846 -416.775671 -416.774727 -416.816519  30.069 -1549.492286 -1557.694456 -1565.991380 -1446.865699
62414    gdb_62415              NC1(C#C)C2CN2C1=O       2.53021    1.525190    1.375130   3.6693   71.90 -0.2459 -0.0245  0.2214  1000.1999  0.111337 -416.734713 -416.726340 -416.725396 -416.767473  31.398 -1518.660886 -1526.738810 -1535.035734 -1416.088893
62415    gdb_62416              NC1(C#N)C2CN2C1=N       2.49016    1.536120    1.381160   4.5584   71.03 -0.2540 -0.0303  0.2236   993.5986  0.112941 -412.936519 -412.928352 -412.927408 -412.969143  30.424 -1484.420858 -1492.627420 -1500.924344 -1381.403333
62416    gdb_62417              NC1(C#N)C2CN2C1=O       2.49643    1.540220    1.392660   4.9494   66.40 -0.2557 -0.0488  0.2070   975.8647  0.100670 -432.835848 -432.827719 -432.826775 -432.868553  29.611 -1433.519838 -1440.861693 -1448.565621 -1337.290705
62417    gdb_62418              OC1(C#C)C2CC2C1=O       2.46294    1.560980    1.340230   2.1445   72.38 -0.2333 -0.0270  0.2063  1007.2990  0.110019 -420.569962 -420.561539 -420.560595 -420.602808  31.654 -1576.153261 -1584.200436 -1592.497360 -1473.995423
62418    gdb_62419              OC1(C#C)C2CN2C1=N       2.55282    1.524700    1.369480   4.0966   73.10 -0.2494 -0.0165  0.2328  1000.6456  0.110673 -416.713914 -416.705582 -416.704637 -416.746620  31.488 -1505.609327 -1513.712978 -1522.009274 -1403.003447
62419    gdb_62420              OC1(C#C)C2CN2C1=O       2.55734    1.543720    1.365440   2.8052   68.33 -0.2437 -0.0312  0.2125   983.4819  0.098417 -436.613243 -436.604962 -436.604018 -436.645995  30.696 -1454.708307 -1461.955408 -1469.659336 -1358.868857
62420    gdb_62421              OC1(C#C)C2NC2C1=O       2.44823    1.569870    1.359380   3.1776   68.84 -0.2323 -0.0360  0.1962   986.3126  0.098034 -436.598394 -436.589967 -436.589023 -436.631341  31.122 -1445.390425 -1452.545911 -1460.249839 -1349.673340
62421    gdb_62422              OC1(C#C)C2OC2C1=O       2.46722    1.574230    1.365170   2.8311   64.94 -0.2391 -0.0470  0.1920   967.6543  0.085351 -456.479047 -456.470737 -456.469793 -456.511951  30.275 -1382.770047 -1389.110398 -1396.221330 -1293.763543
62422    gdb_62423              OC1(C#N)C2CC2C1=O       2.45968    1.572370    1.352850   4.2166   67.01 -0.2588 -0.0486  0.2102   982.4814  0.099639 -436.674083 -436.666031 -436.665087 -436.706726  29.597 -1492.885954 -1500.276755 -1507.980683 -1396.978106
62423    gdb_62424              OC1(C#N)C2CN2C1=N       2.55553    1.537100    1.377150   4.2946   67.94 -0.2705 -0.0378  0.2327   976.3744  0.100212 -432.816728 -432.808760 -432.807816 -432.849218  29.489 -1421.521866 -1428.964750 -1436.668678 -1325.157818
62424    gdb_62425              OC1(C#N)C2CN2C1=O       2.56005    1.552120    1.375230   3.9833   63.08 -0.2683 -0.0537  0.2146   959.6121  0.087969 -452.715302 -452.707376 -452.706432 -452.747856  28.696 -1370.147076 -1376.727763 -1383.838695 -1280.560754
62425    gdb_62426              OC1(C#N)C2NC2C1=O       2.44442    1.580920    1.376160   3.8898   63.44 -0.2595 -0.0585  0.2010   960.8973  0.087550 -452.702152 -452.694054 -452.693109 -452.734967  29.141 -1361.895333 -1368.368088 -1375.478393 -1272.472790
62426    gdb_62427              OC1(C#N)C2OC2C1=O       2.46770    1.584410    1.379080   2.1684   59.64 -0.2672 -0.0701  0.1971   943.0006  0.074849 -472.581497 -472.573522 -472.572577 -472.614245  28.303 -1298.454173 -1304.115559 -1310.632868 -1215.727151
62427    gdb_62428              CC1(C#C)C2C=CCN12       3.78906    1.231610    1.199530   1.9209   84.78 -0.2172 -0.0006  0.2167  1104.9146  0.146669 -364.756410 -364.748183 -364.747238 -364.788652  32.474 -1817.213353 -1828.049806 -1838.125091 -1694.823998
62428    gdb_62429              CC1(C#C)C2CC=CC12       3.64509    1.201870    1.172910   0.9416   88.24 -0.2219  0.0085  0.2304  1140.0047  0.158796 -348.722040 -348.713671 -348.712727 -348.754403  33.271 -1944.250040 -1955.886567 -1966.555475 -1815.559240
62429    gdb_62430              CC1(C#C)C2CN=CN12       3.92629    1.234250    1.191600   1.6766   80.22 -0.2390 -0.0133  0.2258  1084.8404  0.135530 -380.817548 -380.809443 -380.808499 -380.849786  31.321 -1706.973827 -1716.997656 -1726.480572 -1590.959336
62430    gdb_62431              CC1(C#C)C2OC=NC12       3.83396    1.271980    1.222230   1.0451   75.32 -0.2336  0.0019  0.2355  1050.3857  0.123586 -400.708245 -400.700233 -400.699289 -400.740634  30.466 -1650.656149 -1659.849784 -1668.739704 -1541.473976
62431    gdb_62432              CC1(C#N)C2C=CCN12       3.77721    1.240640    1.207480   5.3371   78.76 -0.2404 -0.0173  0.2231  1076.6707  0.136489 -380.863911 -380.856048 -380.855104 -380.895988  30.317 -1736.067027 -1746.242713 -1755.725629 -1619.951507
62432    gdb_62433              CC1(C#N)C2CC=CC12       3.63562    1.211390    1.180890   4.5073   82.17 -0.2466 -0.0074  0.2392  1110.8512  0.148707 -364.830791 -364.822802 -364.821858 -364.862995  31.035 -1863.888100 -1874.873900 -1884.949812 -1741.474899
62433    gdb_62434              CC1(C#N)C2CN=CN12       3.91319    1.244020    1.199570   3.0639   74.26 -0.2629 -0.0311  0.2318  1056.5057  0.125244 -396.923036 -396.915290 -396.914346 -396.955109  29.218 -1624.564325 -1633.924249 -1642.814169 -1514.823669
62434    gdb_62435              CC1(C#N)C2OC=NC12       3.83287    1.281180    1.230260   3.4643   69.71 -0.2630 -0.0157  0.2473  1022.3674  0.113376 -416.814694 -416.807040 -416.806096 -416.846984  28.274 -1568.849684 -1577.378786 -1585.675710 -1465.982761
62435    gdb_62436              NC1(C#C)C2OC=NC12       3.99705    1.279220    1.243630   1.7405   72.27 -0.2312  0.0109  0.2421  1022.2317  0.112822 -416.752834 -416.745088 -416.744144 -416.784771  29.936 -1530.031977 -1538.503348 -1546.800272 -1426.943543
62436    gdb_62437              NC1(C#N)C2CC=CC12       3.76476    1.224820    1.201370   4.7406   79.03 -0.2334 -0.0112  0.2222  1079.5446  0.137543 -380.872444 -380.864553 -380.863609 -380.904556  30.663 -1741.421561 -1751.579677 -1761.062593 -1625.328004
62437    gdb_62438              NC1(C#N)C2OC=NC12       4.00032    1.286950    1.250860   2.6740   66.68 -0.2594 -0.0072  0.2522   994.8062  0.102579 -432.859081 -432.851727 -432.850783 -432.890809  27.780 -1448.098754 -1455.926929 -1463.630857 -1351.256545
62438    gdb_62439              OC1(C#C)C2CC=CC12       3.88924    1.216620    1.199230   0.9458   81.43 -0.2201  0.0111  0.2312  1091.1231  0.134956 -384.645573 -384.637449 -384.636505 -384.677751  32.066 -1759.933077 -1769.945610 -1779.428526 -1644.241125
62439    gdb_62440              OC1(C#C)C2NC=NC12       4.05431    1.273620    1.250380   1.7497   73.02 -0.2126  0.0101  0.2227  1020.2757  0.111993 -416.755384 -416.747292 -416.746348 -416.787790  30.769 -1531.632125 -1539.886378 -1548.183302 -1428.837993
62440    gdb_62441              OC1(C#C)C2OC=NC12       4.11214    1.281890    1.254660   2.4598   68.61 -0.2355  0.0042  0.2397  1002.4973  0.099831 -436.628519 -436.620865 -436.619920 -436.660451  29.167 -1464.294134 -1471.934684 -1479.637984 -1367.940127
62441    gdb_62442              OC1(C#N)C2CC=CC12       3.87391    1.231660    1.219260   5.3974   75.12 -0.2503 -0.0199  0.2304  1055.6814  0.124689 -400.751656 -400.743943 -400.742999 -400.783600  29.841 -1677.896943 -1687.278202 -1696.168122 -1568.435528
62442    gdb_62443              OC1(C#N)C2NC=NC12       4.05433    1.281560    1.257320   4.6562   67.40 -0.2370 -0.0070  0.2299   993.0345  0.101845 -432.861498 -432.853860 -432.852916 -432.893495  28.568 -1449.615443 -1457.265406 -1464.969334 -1352.942034
62443    gdb_62444              OC1(C#N)C2OC=NC12       4.10815    1.290440    1.262090   3.6740   63.09 -0.2653 -0.0153  0.2501   975.2835  0.089586 -452.732903 -452.725656 -452.724712 -452.764600  26.990 -1381.191862 -1388.198628 -1395.309560 -1291.067765
62444    gdb_62445               CC1(C#C)C2CCCC12       3.39091    1.152250    1.129950   1.1333   89.06 -0.2332  0.0595  0.2927  1210.3067  0.182730 -349.927284 -349.918273 -349.917329 -349.960622  34.896 -2072.699878 -2085.710649 -2097.565549 -1931.249936
62445    gdb_62446               CC1(C#C)C2CCCN12       3.52882    1.178200    1.154900   2.0306   85.60 -0.2233  0.0477  0.2710  1174.7022  0.170704 -365.962721 -365.953850 -365.952905 -365.995937  34.112 -1946.332743 -1958.542185 -1969.803462 -1811.183619
62446    gdb_62447               CC1(C#C)C2CCOC12       3.60020    1.166240    1.138290   1.6483   82.47 -0.2278  0.0481  0.2758  1164.6594  0.158495 -385.845866 -385.837164 -385.836220 -385.878967  33.332 -1885.276117 -1896.703056 -1907.371964 -1756.792394
62447    gdb_62448               CC1(C#C)C2COCC12       3.57970    1.186810    1.149010   0.9367   82.07 -0.2425  0.0517  0.2941  1148.0395  0.158968 -385.849375 -385.840857 -385.839913 -385.882027  33.055 -1887.478046 -1899.020447 -1909.689355 -1758.712572
62448    gdb_62449               CC1(C#C)C2OCOC12       3.73720    1.203890    1.162910   0.7728   75.32 -0.2365  0.0393  0.2758  1108.9124  0.134212 -421.766032 -421.757500 -421.756556 -421.799168  31.817 -1698.846331 -1708.602213 -1718.085129 -1583.499509
62449    gdb_62450               CC1(C#N)C2CCCC12       3.37903    1.161600    1.137500   4.6400   83.28 -0.2726  0.0412  0.3138  1180.3848  0.172683 -366.036527 -366.027907 -366.026963 -366.069694  32.650 -1992.646672 -2005.013619 -2016.275523 -1857.466801
62450    gdb_62451               CC1(C#N)C2CCCN12       3.51365    1.187670    1.162560   5.4212   79.84 -0.2473  0.0282  0.2754  1145.4521  0.160543 -382.070736 -382.062231 -382.061287 -382.103802  31.952 -1865.508956 -1877.058887 -1887.727795 -1736.643080
62451    gdb_62452               CC1(C#N)C2CCOC12       3.59428    1.174500    1.146250   4.5829   76.70 -0.2548  0.0289  0.2838  1134.8942  0.148385 -401.954055 -401.945716 -401.944771 -401.987049  31.117 -1804.561517 -1815.327061 -1825.402346 -1682.388025
62452    gdb_62453               CC1(C#N)C2COCC12       3.56585    1.197700    1.157310   3.2291   76.45 -0.2679  0.0327  0.3006  1117.9951  0.148876 -401.957680 -401.949552 -401.948608 -401.990143  30.831 -1806.836237 -1817.734186 -1827.810098 -1684.329537
62453    gdb_62454               CC1(C#N)C2OCOC12       3.73922    1.211020    1.170040   3.6541   69.70 -0.2680  0.0193  0.2873  1080.3413  0.124012 -437.872866 -437.864670 -437.863726 -437.905992  29.650 -1617.281456 -1626.359001 -1635.248921 -1508.305733
62454    gdb_62455               NC1(C#N)C2CCCC12       3.50635    1.174090    1.159200   3.4624   80.28 -0.2647  0.0313  0.2960  1147.8706  0.161936 -382.084451 -382.076149 -382.075205 -382.117052  32.080 -1874.115242 -1885.792557 -1896.461465 -1744.957574
62455    gdb_62456               NC1(C#N)C2CCOC12       3.66095    1.199700    1.180420   3.5475   73.53 -0.2457  0.0226  0.2683  1096.1110  0.137782 -418.000013 -417.991922 -417.990978 -418.032542  30.579 -1684.796404 -1694.828390 -1704.311306 -1568.708494
62456    gdb_62457               NC1(C#N)C2COCC12       3.72504    1.181840    1.159950   1.8459   73.40 -0.2503  0.0245  0.2749  1102.0993  0.137459 -417.999836 -417.991624 -417.990680 -418.032569  30.604 -1684.685335 -1694.641393 -1704.124309 -1568.725437
62457    gdb_62458               NC1(C#N)C2OCOC12       3.81724    1.229120    1.198260   2.6591   66.62 -0.2506  0.0113  0.2619  1046.2523  0.113396 -453.915654 -453.907752 -453.906808 -453.948104  29.163 -1495.527139 -1503.899992 -1512.196916 -1392.504594
62458    gdb_62459               OC1(C#C)C2CCCC12       3.59252    1.178650    1.167030   1.1205   82.34 -0.2353  0.0351  0.2704  1151.6686  0.159127 -385.854113 -385.845542 -385.844598 -385.886850  33.533 -1890.451184 -1901.960326 -1912.629234 -1761.739048
62459    gdb_62460               OC1(C#C)C2CCOC12       3.88061    1.186590    1.169670   2.1273   75.27 -0.2304  0.0327  0.2631  1108.2363  0.135089 -421.770076 -421.761897 -421.760953 -421.802588  31.719 -1701.383977 -1711.361370 -1720.844286 -1585.645590
62460    gdb_62461               OC1(C#C)C2COCC12       3.82432    1.186600    1.168620   2.0896   75.36 -0.2412  0.0292  0.2703  1106.0182  0.134769 -421.770444 -421.761999 -421.761055 -421.803245  31.966 -1701.614900 -1711.425376 -1720.908292 -1586.057863
62461    gdb_62462               OC1(C#C)C2OCOC12       3.90860    1.230860    1.205480   1.4740   68.41 -0.2355  0.0167  0.2523  1051.2117  0.110668 -457.684730 -457.676555 -457.675610 -457.717341  30.526 -1511.495361 -1519.697531 -1527.993828 -1408.934035
62462    gdb_62463               OC1(C#N)C2CCCC12       3.58077    1.185860    1.173430   4.0144   76.60 -0.2712  0.0157  0.2869  1123.4068  0.148979 -401.961118 -401.952954 -401.952010 -401.993641  31.321 -1808.993613 -1819.868971 -1829.944883 -1686.524564
62463    gdb_62464               OC1(C#N)C2CCOC12       3.87059    1.193930    1.178230   5.0438   69.63 -0.2610  0.0121  0.2731  1079.4339  0.124823 -437.876222 -437.868363 -437.867419 -437.908655  29.621 -1619.387376 -1628.676392 -1637.566312 -1509.976789
62464    gdb_62465               OC1(C#N)C2COCC12       3.80350    1.197210    1.175990   2.8548   69.79 -0.2599  0.0098  0.2697  1076.8431  0.124540 -437.876555 -437.868509 -437.867565 -437.909114  29.819 -1619.596336 -1628.768008 -1637.657928 -1510.264816
62465    gdb_62466               OC1(C#N)C2OCOC12       3.91260    1.236770    1.211470   3.3439   62.93 -0.2592 -0.0043  0.2548  1024.0910  0.100400 -473.789638 -473.781835 -473.780891 -473.822088  28.377 -1428.721904 -1436.268327 -1443.972255 -1332.436923
62466    gdb_62467             CC1(C(=O)C=CC1=O)C       2.28264    1.771100    1.272320   1.3389   75.16 -0.2459 -0.0935  0.1524  1026.0689  0.134615 -421.887454 -421.878673 -421.877729 -421.920880  32.234 -1775.039728 -1784.639361 -1794.122277 -1659.874884
62467    gdb_62468             CC1(O)C(=O)C=CC1=O       2.33961    1.800770    1.287770   2.6542   68.45 -0.2522 -0.1007  0.1515   983.5014  0.110880 -457.806952 -457.798507 -457.797563 -457.840100  30.978 -1588.190766 -1596.223509 -1604.520433 -1485.966412
62468    gdb_62469             CC1(C)C(=N)OC11CC1       2.34396    1.532710    1.281240   2.5225   80.57 -0.2479  0.0325  0.2804  1110.3525  0.169145 -403.143348 -403.134131 -403.133187 -403.176795  35.230 -1923.001958 -1934.993655 -1946.255559 -1787.741766
62469    gdb_62470             CC1(C(=O)CC12CC2)C       2.36420    1.457230    1.240100   2.6023   82.72 -0.2342 -0.0180  0.2162  1141.7092  0.179950 -387.093700 -387.084146 -387.083201 -387.128096  36.297 -2040.451563 -2053.120969 -2064.975242 -1899.409502
62470    gdb_62471             CC1(C)C(=O)CC11CN1       2.39356    1.469520    1.246830   2.5713   79.13 -0.2367 -0.0232  0.2135  1116.2147  0.168618 -403.134886 -403.125450 -403.124506 -403.169265  35.444 -1917.691977 -1929.546249 -1940.808153 -1783.016623
62471    gdb_62472             CC1(C)C(=O)CC11CO1       2.41571    1.478100    1.251340   2.1206   75.52 -0.2398 -0.0269  0.2129  1097.2338  0.155812 -423.017971 -423.008593 -423.007649 -423.052133  34.774 -1856.597701 -1867.599816 -1878.268724 -1728.523741
62472    gdb_62473             CC1(C(=O)NC12CC2)C       2.38175    1.487050    1.260070   3.5219   80.01 -0.2381  0.0398  0.2778  1116.1668  0.168952 -403.164192 -403.154690 -403.153746 -403.198026  35.892 -1936.081756 -1947.894613 -1959.156517 -1801.064409
62473    gdb_62474             CC1(C(=O)OC12CC2)C       2.34322    1.537420    1.285150   4.0115   75.40 -0.2664  0.0144  0.2808  1091.0225  0.157138 -423.047498 -423.038406 -423.037462 -423.080898  34.199 -1875.126159 -1886.307742 -1896.976650 -1746.574038
62474    gdb_62475             CC1(N)C(=O)OC11CC1       2.36254    1.560860    1.288650   3.0105   72.17 -0.2430  0.0081  0.2511  1066.2152  0.146465 -439.092687 -439.083789 -439.082845 -439.125857  33.671 -1754.878492 -1765.292631 -1775.368543 -1632.559417
62475    gdb_62476             CC1(O)C(=N)NC11CC1       2.44412    1.518780    1.281930   2.5526   77.96 -0.2290  0.0272  0.2562  1086.0091  0.157409 -419.183959 -419.174598 -419.173653 -419.217588  35.589 -1799.881555 -1810.893710 -1821.561991 -1671.112943
62476    gdb_62477             CC1(O)C(=N)OC11CC1       2.40882    1.560600    1.292640   1.5738   73.75 -0.2550  0.0198  0.2749  1065.9472  0.145214 -439.067691 -439.058587 -439.057643 -439.101185  34.190 -1739.193277 -1749.478149 -1759.554061 -1617.077515
62477    gdb_62478             CC1(O)C(=O)CC11CC1       2.39819    1.498230    1.269720   1.9283   76.03 -0.2337 -0.0270  0.2067  1091.2938  0.156005 -423.019162 -423.009637 -423.008693 -423.053989  35.272 -1857.345064 -1868.254935 -1878.923843 -1729.688398
62478    gdb_62479             CC1(O)C(=O)CC11CN1       2.36001    1.546270    1.306120   2.0597   72.53 -0.2466 -0.0358  0.2108  1056.4818  0.145330 -439.061339 -439.052198 -439.051254 -439.094990  34.096 -1735.207340 -1745.468994 -1755.544906 -1613.190097
62479    gdb_62480             CC1(O)C(=O)CC11CO1       2.48076    1.501510    1.257080   2.1524   68.87 -0.2384 -0.0387  0.1997  1057.1373  0.132062 -458.937639 -458.928532 -458.927587 -458.971816  33.560 -1669.855415 -1679.249852 -1688.732141 -1554.905806
62480    gdb_62481             CC1(O)C(=O)NC11CC1       2.44346    1.516920    1.272670   2.5772   73.11 -0.2399  0.0263  0.2661  1071.3835  0.145186 -439.088458 -439.079148 -439.078204 -439.122151  34.742 -1752.224756 -1762.380362 -1772.456274 -1630.233869
62481    gdb_62482             CC1(O)C(=O)OC11CC1       2.39509    1.569110    1.293810   3.4635   68.67 -0.2591  0.0029  0.2620  1047.7264  0.133318 -458.970199 -458.961322 -458.960378 -459.003454  33.086 -1690.287108 -1699.825872 -1709.308788 -1574.758936
62482    gdb_62483              CC1(C)C(=N)OCC1=O       2.21724    1.752440    1.251830   1.0352   72.90 -0.2573 -0.0392  0.2181  1054.1186  0.146223 -439.129904 -439.120780 -439.119836 -439.164644  33.248 -1778.232494 -1788.504816 -1798.580729 -1656.898609
62483    gdb_62484              CC1(C(=O)CCC1=O)C       2.13661    1.720000    1.232030   1.4929   74.90 -0.2374 -0.0398  0.1976  1084.4983  0.156993 -423.087810 -423.078336 -423.077392 -423.123115  34.443 -1900.422302 -1911.364176 -1922.033084 -1773.065585
62484    gdb_62485              CC1(C(=O)CNC1=O)C       2.22178    1.734080    1.243780   2.0838   72.07 -0.2437 -0.0345  0.2091  1055.3615  0.146601 -439.158110 -439.148879 -439.147935 -439.192533  33.593 -1795.932013 -1806.137192 -1816.213104 -1674.399207
62485    gdb_62486              CC1(C(=O)COC1=O)C       2.22856    1.754630    1.257360   1.5286   67.92 -0.2578 -0.0466  0.2113  1034.6492  0.134116 -459.031269 -459.022287 -459.021343 -459.065779  32.295 -1728.609082 -1738.081958 -1747.564874 -1613.868434
62486    gdb_62487              CC1(O)C(=N)NCC1=O       2.24089    1.769000    1.278510   4.6516   70.16 -0.2440 -0.0347  0.2093  1024.6507  0.135093 -455.175343 -455.166454 -455.165510 -455.208836  33.260 -1658.141704 -1667.672311 -1677.155227 -1542.402689
62487    gdb_62488              CC1(O)C(=N)OCC1=O       2.24839    1.786880    1.288120   2.7756   66.15 -0.2567 -0.0465  0.2102  1004.9980  0.122578 -475.050596 -475.041907 -475.040963 -475.084017  31.995 -1592.132778 -1600.900333 -1609.790253 -1483.086146
62488    gdb_62489              CC1(C(=O)CCC1=O)O       2.12673    1.763850    1.292640   3.6236   68.39 -0.2426 -0.0546  0.1879  1030.4545  0.133504 -459.009484 -459.000497 -458.999553 -459.043420  33.040 -1714.938799 -1724.408537 -1733.891453 -1599.837961
62489    gdb_62490              CC1(O)C(=O)CNC1=O       2.25774    1.765990    1.276560   3.4983   65.29 -0.2520 -0.0420  0.2099  1007.4625  0.123075 -475.078662 -475.069922 -475.068978 -475.112102  32.189 -1609.744445 -1618.479998 -1627.369918 -1500.709736
62490    gdb_62491              CC1(O)C(=O)COC1=O       2.26570    1.786230    1.290920   2.0489   61.27 -0.2640 -0.0557  0.2083   986.7717  0.110360 -494.950070 -494.941487 -494.940543 -494.983450  31.080 -1541.322746 -1549.268265 -1557.565189 -1438.987951
62491    gdb_62492             CC1(C(C1(C)C)C#C)C       1.98466    1.401700    1.154820   0.9469   93.71 -0.2328  0.0531  0.2858  1260.3678  0.201381 -351.126773 -351.115572 -351.114628 -351.162026  41.923 -2197.538401 -2210.952033 -2223.992925 -2043.919177
62492    gdb_62493             CC1(C)C(C#C)C1(C)O       2.05391    1.404890    1.164520   0.8072   86.67 -0.2270  0.0508  0.2778  1211.7189  0.177979 -387.054880 -387.044160 -387.043216 -387.089399  40.639 -2016.091663 -2028.029394 -2039.884294 -1875.126786
62493    gdb_62494             CC1(C(C1(C)C)C#N)C       1.98683    1.421350    1.165210   4.3963   87.89 -0.2723  0.0348  0.3071  1229.8864  0.191285 -367.236042 -367.225251 -367.224307 -367.271072  39.710 -2117.501510 -2130.283241 -2142.731137 -1970.119726
62494    gdb_62495             CC1(C)C(C#N)C1(C)O       2.05850    1.423290    1.175200   3.4242   81.05 -0.2589  0.0326  0.2915  1181.3039  0.167867 -403.163870 -403.153571 -403.152626 -403.198172  38.399 -1935.879698 -1947.192430 -1958.453706 -1801.156025
62495    gdb_62496             CC1(N)C(C#N)C1(C)N       2.08425    1.423130    1.178960   4.0220   81.70 -0.2271  0.0354  0.2624  1173.2841  0.169932 -399.330308 -399.320105 -399.319161 -399.364470  38.560 -1879.445931 -1890.818276 -1902.080180 -1744.274217
62496    gdb_62497             CC1(N)C(C#N)C1(C)O       2.10545    1.421540    1.177630   3.2348   78.19 -0.2320  0.0325  0.2645  1155.3990  0.156898 -419.209200 -419.199079 -419.198135 -419.243253  38.092 -1815.720509 -1826.255758 -1836.924666 -1687.217961
62497    gdb_62498             CC1(O)C(C#C)C1(C)O       2.09090    1.415760    1.172720   1.3515   79.69 -0.2220  0.0491  0.2711  1166.8637  0.154001 -422.975919 -422.965418 -422.964474 -423.010246  39.612 -1830.209692 -1840.507115 -1851.176023 -1702.239272
62498    gdb_62499             CC1(O)C(C#N)C1(C)O       2.09731    1.433510    1.183420   2.3051   74.30 -0.2518  0.0311  0.2829  1136.6613  0.143888 -439.084647 -439.074591 -439.073647 -439.118733  37.342 -1749.833319 -1759.520803 -1769.596715 -1628.089043
62499    gdb_62500              CC1(C)C(C#C)C1C#C       1.86251    1.555010    1.104680   1.0212   89.33 -0.2371  0.0293  0.2664  1207.6229  0.155022 -348.684795 -348.674693 -348.673749 -348.719089  38.104 -1920.878468 -1931.427521 -1942.096429 -1793.399387
62500    gdb_62501              CC1(C)C(C#C)C1C#N       1.88824    1.561900    1.116890   4.2211   83.80 -0.2599  0.0111  0.2710  1178.0641  0.144917 -364.792137 -364.782433 -364.781489 -364.826251  35.858 -1839.632367 -1849.541989 -1859.617901 -1718.417709
62501    gdb_62502              CC1(C)C(C#N)C1C#N       1.87530    1.584590    1.123150   6.3995   78.40 -0.3028 -0.0086  0.2942  1153.2473  0.134610 -380.896550 -380.887204 -380.886260 -380.930495  33.791 -1756.548293 -1765.793383 -1775.276299 -1641.604960
62502    gdb_62503              CC1(N)C(C#N)C1C#N       1.87995    1.593150    1.125060   6.4963   75.47 -0.2645 -0.0086  0.2559  1127.9871  0.123473 -396.938789 -396.929540 -396.928596 -396.972630  33.559 -1634.449474 -1642.866253 -1651.756173 -1525.818254
62503    gdb_62504              CC1(O)C(C#C)C1C#C       1.86995    1.571520    1.109490   1.4218   81.78 -0.2366  0.0255  0.2621  1161.3594  0.131288 -384.609388 -384.599584 -384.598640 -384.643421  36.943 -1737.226664 -1746.184982 -1755.667898 -1622.698741
62504    gdb_62505              CC1(O)C(C#C)C1C#N       1.89398    1.580010    1.122250   3.2816   76.44 -0.2654  0.0075  0.2729  1131.7123  0.121093 -400.716391 -400.706974 -400.706030 -400.750275  34.718 -1655.767838 -1664.079822 -1672.969742 -1547.523790
62505    gdb_62506              CC1(O)C(C#N)C1C#N       1.88110    1.603200    1.129110   5.8112   71.24 -0.2910 -0.0124  0.2787  1107.1081  0.110745 -416.820055 -416.811002 -416.810058 -416.853741  32.665 -1572.213759 -1579.864977 -1588.161901 -1470.222839
62506    gdb_62507            CC1(C(C1(C)C)(C)C)C       1.53197    1.530590    1.475660   0.0008   96.53 -0.2449  0.0731  0.3180  1268.8744  0.247900 -353.559996 -353.547793 -353.546849 -353.596303  45.568 -2468.704492 -2485.043572 -2500.456448 -2289.004740
62507    gdb_62508            CC1(C(C1(C)O)(C)C)C       1.57059    1.548650    1.512810   1.2596   89.43 -0.2330  0.0664  0.2994  1216.2585  0.224250 -389.490756 -389.478877 -389.477933 -389.526423  44.420 -2288.922536 -2303.687195 -2317.914080 -2121.936116
62508    gdb_62509            CC1(C)C(C)(O)C1(C)O       1.58718    1.586930    1.546740   2.0342   82.35 -0.2218  0.0611  0.2829  1165.2308  0.200906 -425.419371 -425.407960 -425.407016 -425.454259  43.103 -2107.794573 -2121.075174 -2134.116066 -1953.434262
62509    gdb_62510            CC1(O)C(C)(O)C1(C)O       1.62910    1.603590    1.575430   1.4553   74.82 -0.2186  0.0543  0.2730  1115.2961  0.177322 -461.349112 -461.338028 -461.337084 -461.383752  41.737 -1927.373186 -1939.081249 -1950.936149 -1785.972190
62510    gdb_62511             CC1(C(C1(C)C)C=O)C       1.84844    1.297090    1.121470   3.5490   88.63 -0.2374 -0.0145  0.2229  1305.9949  0.202244 -388.302849 -388.292009 -388.291065 -388.337906  40.381 -2171.351822 -2184.991358 -2198.032250 -2017.353584
62511    gdb_62512             CC1(C)C(C=O)C1(C)O       1.91571    1.297530    1.129410   2.8461   82.00 -0.2389 -0.0168  0.2221  1257.6989  0.178418 -424.231323 -424.220783 -424.219839 -424.266037  39.257 -1990.135381 -2002.185436 -2014.040336 -1849.036845
62512    gdb_62513             CC1(C(N1C=O)(C)C)C       1.96206    1.446840    1.197960   3.7383   84.63 -0.2429  0.0113  0.2542  1218.8450  0.190212 -404.364010 -404.353070 -404.352125 -404.399350  39.678 -2061.126729 -2073.814334 -2086.261602 -1913.683449
62513    gdb_62514             CC1(O)C(C=O)C1(C)O       1.95998    1.304600    1.132350   2.3115   75.44 -0.2402 -0.0186  0.2216  1213.7602  0.154267 -460.152399 -460.142052 -460.141108 -460.186959  38.280 -1804.276628 -1814.670059 -1825.338967 -1676.196393
62514    gdb_62515              CC1(C)C(C#C)N1C=O       2.04615    1.502730    1.109110   3.8030   80.81 -0.2501  0.0009  0.2510  1176.2127  0.143765 -401.915592 -401.905746 -401.904802 -401.949941  35.794 -1780.425638 -1790.245526 -1800.321438 -1659.102421
62515    gdb_62516              CC1(C)C(C#N)N1C=O       2.08588    1.513820    1.125740   5.8946   75.35 -0.2697 -0.0170  0.2527  1144.1464  0.133394 -418.020024 -418.010529 -418.009585 -418.054213  33.759 -1697.353487 -1706.504450 -1715.987366 -1582.307242
62516    gdb_62517              CC1(C)C(C=O)C1C#C       1.65695    1.558410    1.020090   3.1644   84.48 -0.2421 -0.0238  0.2183  1260.8961  0.155500 -385.863026 -385.853065 -385.852121 -385.897559  36.765 -1896.044171 -1906.681076 -1917.349984 -1768.459041
62517    gdb_62518              CC1(C)C(C=O)C1C#N       1.68086    1.561430    1.030250   4.5297   78.84 -0.2613 -0.0400  0.2214  1230.8766  0.145127 -401.969398 -401.959764 -401.958820 -402.003848  34.696 -1814.189387 -1824.142308 -1834.218220 -1692.929548
62518    gdb_62519              CC1(O)C(C=O)C1C#C       1.67457    1.570130    1.024190   3.9583   77.12 -0.2418 -0.0276  0.2141  1214.5357  0.131415 -421.787038 -421.777280 -421.776336 -421.821471  35.755 -1712.027785 -1721.014341 -1730.497257 -1597.494842
62519    gdb_62520              CC1(O)C(C=O)C1C#N       1.69843    1.574330    1.035040   4.2298   71.72 -0.2631 -0.0437  0.2194  1184.2736  0.121147 -437.892959 -437.883582 -437.882638 -437.927226  33.613 -1629.889994 -1638.226451 -1647.116371 -1521.630259
62520    gdb_62521              CC1(C)C(C=O)C1C=O       1.66358    1.376910    0.946610   3.5936   79.92 -0.2519 -0.0411  0.2108  1322.5262  0.155731 -423.038351 -423.028466 -423.027522 -423.073242  35.577 -1869.386334 -1880.070302 -1890.739210 -1741.769829
62521    gdb_62522              CC1(C)C(C=O)N1C=O       1.81818    1.513920    1.044780   5.0431   76.06 -0.2539 -0.0408  0.2131  1217.4911  0.144034 -439.094018 -439.084280 -439.083336 -439.128703  34.604 -1755.713706 -1765.600738 -1775.676650 -1634.345308
62522    gdb_62523              CC1(O)C(C=O)C1C=O       1.78152    1.553740    1.084250   4.6434   72.33 -0.2426 -0.0491  0.1935  1168.4766  0.132024 -458.965642 -458.956079 -458.955135 -459.000084  34.333 -1687.427549 -1696.535842 -1706.018758 -1572.644231
62523    gdb_62524              CC1(C)C(CC1=O)C#C       2.60945    1.283210    1.083390   2.0821   82.17 -0.2399 -0.0222  0.2177  1190.8229  0.155556 -385.874594 -385.864794 -385.863850 -385.909015  36.431 -1903.303195 -1914.041129 -1924.710038 -1775.647785
62524    gdb_62525              CC1(C)C(CC1=O)C#N       2.59885    1.296500    1.093340   2.1156   76.86 -0.2573 -0.0381  0.2192  1161.1376  0.145359 -401.982036 -401.972620 -401.971675 -402.016263  34.291 -1822.119846 -1832.209563 -1842.284848 -1700.720072
62525    gdb_62526              CC1(C)C(NC1=O)C#C       2.50711    1.333330    1.131340   3.1883   79.03 -0.2455  0.0223  0.2678  1155.8950  0.144920 -401.944123 -401.934440 -401.933495 -401.978469  35.638 -1798.329097 -1808.251270 -1818.326554 -1677.003997
62526    gdb_62527              CC1(C)C(OC1=N)C#C       2.48960    1.366580    1.145630   2.3683   79.88 -0.2658  0.0094  0.2752  1149.8701  0.145008 -401.920683 -401.911259 -401.910314 -401.954627  35.030 -1783.620286 -1793.704984 -1803.780268 -1662.042928
62527    gdb_62528              CC1(C)C(OC1=N)C#N       2.48296    1.381510    1.156170   2.9485   74.47 -0.2879 -0.0119  0.2760  1121.0879  0.134562 -418.024311 -418.015230 -418.014286 -418.058071  33.064 -1700.043618 -1709.454370 -1718.937286 -1584.728171
62528    gdb_62529              CC1(C)C(OC1=O)C#C       2.49273    1.371690    1.149120   3.9901   74.64 -0.2689  0.0047  0.2736  1129.9328  0.133035 -421.824702 -421.815418 -421.814473 -421.858570  33.985 -1735.662284 -1744.946279 -1754.428568 -1620.774798
62529    gdb_62530              CC1(C)C(OC1=O)C#N       2.48929    1.385880    1.158500   3.9627   69.39 -0.2915 -0.0171  0.2744  1101.7424  0.122587 -437.927472 -437.918530 -437.917586 -437.961153  32.025 -1651.547212 -1660.156636 -1669.046556 -1542.919757
62530    gdb_62531              CC1(N)C(NC1=N)C#N       2.38539    1.418540    1.204900   2.8861   75.15 -0.2488  0.0031  0.2519  1100.1737  0.135862 -414.188904 -414.179671 -414.178727 -414.222632  34.083 -1642.452097 -1651.766840 -1661.249756 -1526.756380
62531    gdb_62532              CC1(N)C(OC1=N)C#C       2.45750    1.408570    1.173570   1.3429   76.47 -0.2464  0.0097  0.2561  1116.8479  0.134129 -417.965490 -417.956199 -417.955255 -417.999293  34.590 -1663.132911 -1672.411886 -1681.894802 -1547.844447
62532    gdb_62533              CC1(N)C(OC1=N)C#N       2.44253    1.426960    1.184460   3.1137   71.10 -0.2638 -0.0099  0.2539  1088.9634  0.123613 -434.068960 -434.059990 -434.059046 -434.102597  32.698 -1579.457096 -1588.048321 -1596.938241 -1470.441840
62533    gdb_62534              CC1(N)C(OC1=O)C#C       2.45052    1.415800    1.180060   4.6449   71.42 -0.2557  0.0019  0.2576  1096.2999  0.122066 -437.868959 -437.859847 -437.858903 -437.902621  33.607 -1614.829778 -1623.332525 -1632.222445 -1506.190400
62534    gdb_62535              CC1(N)C(OC1=O)C#N       2.45617    1.429680    1.181830   3.8026   66.12 -0.2644 -0.0177  0.2467  1071.3440  0.111622 -453.971639 -453.962828 -453.961883 -454.005168  31.681 -1530.658231 -1538.460678 -1546.756974 -1428.312768
62535    gdb_62536              CC1(O)C(CC1=O)C#C       2.70472    1.304650    1.089060   1.2370   75.52 -0.2379 -0.0328  0.2051  1150.4359  0.131779 -421.796178 -421.786603 -421.785658 -421.830505  35.282 -1717.763217 -1726.864607 -1736.346896 -1603.163758
62536    gdb_62537              CC1(O)C(CC1=O)C#N       2.70084    1.318050    1.097790   3.3070   70.26 -0.2551 -0.0490  0.2061  1121.1412  0.121507 -437.903458 -437.894244 -437.893300 -437.937632  33.187 -1636.478211 -1644.916952 -1653.806872 -1528.160118
62537    gdb_62538              CC1(O)C(NC1=N)C#C       2.35691    1.441180    1.224710   3.2388   76.89 -0.2452  0.0136  0.2588  1099.0217  0.133445 -417.963963 -417.954548 -417.953604 -417.997798  35.229 -1662.174705 -1671.375869 -1680.858785 -1546.906321
62538    gdb_62539              CC1(O)C(NC1=N)C#N       2.36416    1.445780    1.229660   3.3364   71.66 -0.2650 -0.0040  0.2610  1075.1664  0.123008 -434.069281 -434.060173 -434.059228 -434.103010  33.289 -1579.658526 -1588.163156 -1597.052448 -1470.701001
62539    gdb_62540              CC1(O)C(NC1=O)C#C       2.43811    1.416180    1.185760   3.6720   72.11 -0.2427  0.0095  0.2522  1093.3670  0.121320 -437.869262 -437.859946 -437.859002 -437.903187  34.309 -1615.019913 -1623.394648 -1632.284568 -1506.545570
62540    gdb_62541              CC1(O)C(OC1=N)C#C       2.43210    1.445310    1.198900   2.3421   73.01 -0.2706  0.0029  0.2735  1088.5012  0.121269 -437.845830 -437.836712 -437.835767 -437.879512  33.766 -1600.316122 -1608.815104 -1617.704397 -1491.689294
62541    gdb_62542              CC1(O)C(OC1=N)C#N       2.42432    1.455160    1.206640   2.6850   67.72 -0.2941 -0.0169  0.2772  1063.7783  0.110735 -453.948527 -453.939714 -453.938770 -453.982084  31.874 -1516.155243 -1523.956435 -1532.253359 -1413.827350
62542    gdb_62543              CC1(O)C(OC1=O)C#C       2.52570    1.408330    1.169820   3.1525   68.00 -0.2652 -0.0051  0.2601  1084.8682  0.108885 -457.745657 -457.736422 -457.735478 -457.779704  33.033 -1549.727602 -1557.264612 -1565.561536 -1448.067379
62543    gdb_62544              CC1(O)C(OC1=O)C#N       2.53274    1.422030    1.175100   4.6057   62.80 -0.2856 -0.0257  0.2599  1058.2631  0.098397 -473.847936 -473.839038 -473.838094 -473.881796  31.088 -1465.304424 -1472.163724 -1479.867652 -1369.904230
62544    gdb_62545              CC1(C)C(CC1=O)C=O       2.59408    1.212700    1.034420   0.6019   77.32 -0.2501 -0.0345  0.2156  1219.3605  0.155640 -423.050471 -423.040723 -423.039778 -423.085514  35.178 -1876.991743 -1887.761680 -1898.429961 -1749.470619
62545    gdb_62546              CC1(C)C(NC1=O)C=O       2.32650    1.410040    1.172170   3.7274   73.29 -0.2514 -0.0409  0.2106  1129.5781  0.145048 -439.122157 -439.112620 -439.111676 -439.156566  34.282 -1773.371182 -1783.384343 -1793.460255 -1651.829591
62546    gdb_62547              CC1(C)C(OC1=N)C=O       2.34005    1.434850    1.186480   3.4203   73.99 -0.2617 -0.0425  0.2192  1124.0237  0.144935 -439.095974 -439.086603 -439.085659 -439.130280  33.800 -1756.941114 -1767.058441 -1777.134353 -1635.334890
62547    gdb_62548              CC1(C)C(OC1=O)C=O       2.34048    1.446950    1.197770   5.0168   69.04 -0.2712 -0.0488  0.2223  1101.2030  0.133009 -458.999505 -458.990279 -458.989335 -459.033715  32.748 -1708.676887 -1717.996650 -1727.479566 -1593.747986
62548    gdb_62549              CC1(C(=O)CN1C=O)C       2.53865    1.283080    1.053800   2.8013   74.63 -0.2536 -0.0427  0.2108  1189.9724  0.144574 -439.118971 -439.109263 -439.108319 -439.154971  34.134 -1771.371938 -1781.277795 -1791.353707 -1650.828714
62549    gdb_62550              CC1(O)C(CC1=O)C=O       2.69131    1.233550    1.042450   1.3995   70.42 -0.2474 -0.0423  0.2051  1175.9906  0.131885 -458.975208 -458.965648 -458.964704 -459.010358  34.062 -1693.430300 -1702.540476 -1712.023392 -1579.091258
62550    gdb_62551              CC1(O)C(NC1=N)C=O       2.54042    1.307620    1.121810   2.8279   71.68 -0.2450 -0.0375  0.2075  1140.7677  0.133248 -455.141925 -455.132405 -455.131461 -455.176438  34.366 -1637.171609 -1646.306257 -1655.789173 -1522.072653
62551    gdb_62552              CC1(O)C(NC1=O)C=O       2.35055    1.473350    1.211040   3.0582   65.95 -0.2563 -0.0363  0.2200  1072.9060  0.121306 -475.047672 -475.038307 -475.037362 -475.082001  33.094 -1590.297941 -1598.641301 -1607.530593 -1481.821088
62552    gdb_62553              CC1(O)C(OC1=N)C=O       2.27299    1.582170    1.321230   3.1433   67.39 -0.2672 -0.0641  0.2032  1031.2068  0.121524 -475.022169 -475.013190 -475.012245 -475.056225  32.351 -1574.294579 -1582.880157 -1591.769450 -1465.646416
62553    gdb_62554              CC1(C)C2(C)CCC12C       1.76195    1.555350    1.551070   0.2538   93.59 -0.2303  0.0817  0.3120  1181.1504  0.227120 -352.345265 -352.334817 -352.333872 -352.379432  40.461 -2334.301477 -2349.964729 -2364.190986 -2166.629817
62554    gdb_62555              CC1(C)C2(C)CCC12O       1.80872    1.591910    1.561720   1.0667   86.15 -0.2334  0.0708  0.3042  1130.1758  0.203625 -388.270921 -388.260781 -388.259837 -388.304719  39.246 -2151.316715 -2165.395507 -2178.436399 -1996.528443
62555    gdb_62556              CC1(C)C2(C)COC12C       1.79996    1.609040    1.553680   1.6902   86.33 -0.2205  0.0798  0.3004  1136.1483  0.203147 -388.266775 -388.256565 -388.255621 -388.300790  38.903 -2148.715063 -2162.749929 -2175.790821 -1994.062960
62556    gdb_62557              CC1(C)C2(O)COC12C       1.84051    1.626260    1.577910   1.2975   79.15 -0.2168  0.0614  0.2782  1087.3813  0.179383 -424.190379 -424.180457 -424.179513 -424.224072  37.765 -1964.442652 -1976.880508 -1988.735408 -1822.703429
62557    gdb_62558              CC1(C)C2(O)CCC12O       1.83759    1.604910    1.584680   2.3756   78.81 -0.2168  0.0595  0.2763  1084.0088  0.179413 -424.193901 -424.183729 -424.182785 -424.228235  38.330 -1966.652739 -1978.933718 -1990.788618 -1825.315749
62558    gdb_62559              CC1(O)C2(C)CCC12C       1.79551    1.589730    1.586360   1.1591   86.53 -0.2274  0.0685  0.2959  1129.5704  0.203342 -388.274553 -388.264393 -388.263448 -388.308322  39.356 -2153.595828 -2167.662070 -2180.702334 -1998.789357
62559    gdb_62560              CC1(O)C2(C)CCC12O       1.84307    1.609490    1.603190   1.9468   79.01 -0.2258  0.0609  0.2867  1081.2243  0.180204 -424.199366 -424.189675 -424.188731 -424.232732  37.682 -1970.082076 -1982.664886 -1994.519786 -1828.137657
62560    gdb_62561              CC1(O)C2(C)COC12C       1.83267    1.639640    1.588430   0.8180   79.23 -0.2149  0.0655  0.2804  1085.9669  0.179313 -424.193994 -424.184023 -424.183078 -424.227737  37.837 -1966.711097 -1979.118205 -1990.972478 -1825.003250
62561    gdb_62562              CC1(O)C2(O)COC12C       1.88103    1.654470    1.608240   2.3845   71.91 -0.2174  0.0469  0.2642  1037.9845  0.156114 -460.115515 -460.106016 -460.105071 -460.148804  36.221 -1781.131586 -1792.057145 -1802.725425 -1652.253787
62562    gdb_62563              CC1(O)C2(O)CCC12O       1.88123    1.657880    1.601800   2.7289   71.72 -0.2183  0.0524  0.2707  1033.2091  0.157153 -460.124896 -460.115824 -460.114880 -460.157637  35.786 -1787.018248 -1798.211753 -1808.880661 -1657.796574
62563    gdb_62564             CC1(C)C2C(=N)OC12C       2.42142    1.522640    1.200480   3.1626   81.97 -0.2505  0.0233  0.2739  1137.4064  0.168887 -403.138849 -403.129541 -403.128596 -403.172145  35.654 -1920.178795 -1932.113389 -1943.374665 -1784.823849
62564    gdb_62565             CC1(C)C2C(=O)CC12C       2.32650    1.468230    1.168660   3.6164   84.30 -0.2338 -0.0049  0.2289  1172.1766  0.180222 -387.096063 -387.086568 -387.085624 -387.129625  36.501 -2041.934366 -2054.640796 -2066.495696 -1900.368963
62565    gdb_62566             CC1(C)C2C(=O)CC12O       2.43714    1.467670    1.182450   2.6218   77.30 -0.2364 -0.0077  0.2287  1121.4568  0.156552 -423.020569 -423.011397 -423.010453 -423.053784  35.324 -1858.227969 -1869.359351 -1880.028259 -1729.559759
62566    gdb_62567             CC1(C)C2C(=O)NC12C       2.38062    1.526070    1.180080   4.1024   80.35 -0.2371  0.0135  0.2506  1138.5038  0.169322 -403.158316 -403.149044 -403.148100 -403.191537  35.668 -1932.394513 -1944.351697 -1955.613601 -1796.992503
62567    gdb_62568             CC1(C)C2C(=O)OC12C       2.43242    1.525130    1.200750   4.5832   76.43 -0.2655  0.0059  0.2714  1116.7707  0.156867 -423.042863 -423.033725 -423.032781 -423.076069  34.630 -1872.217655 -1883.370372 -1894.039280 -1743.543797
62568    gdb_62569             CC1(C)N2C(=O)CC12C       2.31463    1.597810    1.218820   4.1944   80.04 -0.2389 -0.0040  0.2349  1119.8626  0.168462 -403.148547 -403.139151 -403.138207 -403.182004  35.782 -1926.264377 -1938.143750 -1949.405654 -1791.010460
62569    gdb_62570             CC1(O)C2C(=N)OC12C       2.49184    1.536230    1.208070   2.3374   74.96 -0.2503  0.0211  0.2714  1089.0612  0.145081 -439.064137 -439.055087 -439.054143 -439.097196  34.560 -1736.963110 -1747.281868 -1757.357780 -1614.574382
62570    gdb_62571             CC1(O)C2C(=O)CC12C       2.40819    1.475120    1.175030   2.8011   77.48 -0.2349 -0.0071  0.2278  1124.0282  0.156503 -423.023119 -423.013939 -423.012995 -423.056325  35.371 -1859.828117 -1870.954479 -1881.623387 -1731.154259
62571    gdb_62572             CC1(O)C2C(=O)CC12O       2.52416    1.475170    1.186850   3.6412   70.25 -0.2374 -0.0081  0.2293  1075.0912  0.133035 -458.948267 -458.939489 -458.938545 -458.981089  33.950 -1676.524580 -1686.125468 -1695.608384 -1560.724697
62572    gdb_62573             CC1(O)C2C(=O)NC12C       2.46006    1.536700    1.187680   3.3675   73.46 -0.2385  0.0123  0.2508  1089.7930  0.145524 -439.084889 -439.075868 -439.074924 -439.117863  34.597 -1749.985177 -1760.322132 -1770.398044 -1627.543110
62573    gdb_62574             CC1(O)C2C(=O)OC12C       2.50380    1.539190    1.208020   3.9940   69.66 -0.2654  0.0038  0.2692  1068.3734  0.133099 -458.968334 -458.959472 -458.958528 -459.001274  33.513 -1689.116804 -1698.664980 -1708.147896 -1573.390966
62574    gdb_62575              CC1(C)C2C1C1CC2C1       3.25663    1.415310    1.254270   0.0210   89.40 -0.2441  0.0926  0.3367  1130.7296  0.208132 -351.113289 -351.105356 -351.104412 -351.145087  33.405 -2189.077069 -2204.541401 -2217.582293 -2033.289802
62575    gdb_62576              CC1(C)C2C1C1CC2O1       3.42248    1.446180    1.282820   1.6496   82.35 -0.2428  0.0822  0.3250  1080.9435  0.183293 -387.043311 -387.035431 -387.034487 -387.075082  32.356 -2008.832012 -2022.551868 -2034.406768 -1866.142740
62576    gdb_62577            CC1(C)C2C3CC(C3)N12       3.31649    1.471310    1.295220   1.3358   86.16 -0.2157  0.0901  0.3057  1090.9302  0.196177 -367.153476 -367.145679 -367.144735 -367.185106  32.715 -2065.690602 -2080.351095 -2092.798991 -1916.175288
62577    gdb_62578              CC1(O)C2C1C1CC2C1       3.41559    1.427770    1.283080   1.3319   82.59 -0.2369  0.0722  0.3091  1079.4311  0.184103 -387.046265 -387.038523 -387.037579 -387.077805  32.425 -2010.685673 -2024.492126 -2036.347026 -1867.851447
62578    gdb_62579              CC1(O)C2C1C1CC2O1       3.60991    1.481620    1.330170   2.9187   74.50 -0.2307  0.0681  0.2988  1018.2313  0.160329 -422.977918 -422.970706 -422.969762 -423.009012  30.340 -1831.464083 -1843.825382 -1854.494290 -1701.464926
62579    gdb_62580              CC1(C)C2C1C1CCC21       3.07083    1.393670    1.246230   0.1946   89.33 -0.2269  0.0822  0.3091  1147.6689  0.206535 -351.097344 -351.088908 -351.087964 -351.129603  34.723 -2179.071438 -2194.220133 -2207.261025 -2023.573453
62580    gdb_62581              CC1(C)C2C1C1OCC21       3.18418    1.452920    1.286620   1.7606   81.81 -0.2409  0.0609  0.3017  1083.9210  0.182752 -387.023763 -387.015654 -387.014710 -387.055726  32.932 -1996.565466 -2010.141623 -2021.996523 -1853.996676
62581    gdb_62582              CC1(C)C2C3OCC3N12       3.24072    1.498050    1.324020   0.1840   78.42 -0.2255  0.0455  0.2710  1047.8196  0.170904 -403.061134 -403.053170 -403.052226 -403.092935  32.218 -1871.411933 -1884.189899 -1895.451803 -1735.118861
62582    gdb_62583              CC1(O)C2C1C1CCC21       3.19251    1.457440    1.313450   1.4037   81.99 -0.2271  0.0687  0.2958  1076.9138  0.182658 -387.031593 -387.023437 -387.022493 -387.063476  33.592 -2001.478861 -2015.025525 -2026.880425 -1858.859871
62583    gdb_62584              CC1(O)C2C1C1OCC21       3.30522    1.533110    1.363090   2.5149   74.10 -0.2362  0.0497  0.2859  1009.6351  0.159788 -422.960089 -422.952596 -422.951652 -422.991460  30.932 -1820.276225 -1832.461194 -1843.130102 -1690.450888
62584    gdb_62585           CC1(C)C2C3C(N13)C2=O       3.00799    1.623240    1.376440   2.4948   75.13 -0.2331 -0.0045  0.2287   990.9052  0.146464 -401.906872 -401.898954 -401.898010 -401.938762  31.322 -1774.953760 -1785.983485 -1796.059397 -1652.087497
62585    gdb_62586           CC1(C)C2C3C1C(=O)N23       2.97976    1.639430    1.367920   4.3537   74.61 -0.2454  0.0046  0.2500   992.1273  0.146684 -401.913902 -401.905982 -401.905038 -401.945817  31.247 -1779.365148 -1790.393619 -1800.469531 -1656.514573
62586    gdb_62587           CC1(C)C2C3C2C(=O)C13       2.90681    1.593780    1.340630   3.4985   78.68 -0.2334  0.0105  0.2439  1024.0305  0.158385 -385.868748 -385.860736 -385.859792 -385.900690  32.117 -1899.634778 -1911.494698 -1922.163606 -1770.423772
62587    gdb_62588           CC1(C)C2C3C2C(=O)N13       2.88612    1.730800    1.412780   4.1631   75.06 -0.2423  0.0046  0.2469   972.0654  0.146539 -401.908939 -401.901028 -401.900083 -401.940832  31.307 -1776.250821 -1787.284939 -1797.360224 -1653.386441
62588    gdb_62589             CC1(C)C2C3N2C1C3=O       2.95083    1.609900    1.339530   3.1942   75.25 -0.2470 -0.0135  0.2335  1006.7018  0.146904 -401.913828 -401.905908 -401.904963 -401.945773  31.135 -1779.318712 -1790.347183 -1800.422467 -1656.486963
62589    gdb_62590           CC1(O)C2C3C1C(=O)N23       3.09061    1.658070    1.394460   5.2985   67.79 -0.2451  0.0050  0.2500   946.9218  0.122918 -437.842436 -437.834753 -437.833809 -437.874172  30.092 -1598.186357 -1607.585814 -1616.475734 -1488.338396
62590    gdb_62591           CC1(O)C2C3C2C(=O)C13       2.96616    1.612280    1.343690   2.4005   71.65 -0.2355  0.0059  0.2414   978.9475  0.134684 -421.795007 -421.787228 -421.786283 -421.826790  30.990 -1717.028404 -1727.256801 -1736.739089 -1600.832562
62591    gdb_62592             CC1(O)C2C3N2C1C3=O       3.01319    1.630510    1.344690   2.7594   68.42 -0.2502 -0.0173  0.2329   961.1431  0.123067 -437.838207 -437.830521 -437.829577 -437.869972  30.041 -1595.532621 -1604.930196 -1613.820116 -1485.702859
62592    gdb_62593            CC1(C)C2C3C2C2C3C12       2.93782    1.707400    1.655180   0.0839   83.37 -0.2154  0.0893  0.3047   964.0374  0.183334 -349.918409 -349.910849 -349.909905 -349.949659  31.967 -2067.130735 -2081.052022 -2092.906922 -1924.370555
62593    gdb_62594            CC1(C)C2C3C2C2C3N12       2.96669    1.786960    1.724490   1.4382   79.73 -0.2215  0.0749  0.2964   925.7109  0.171521 -365.963617 -365.956186 -365.955242 -365.994774  31.104 -1946.894991 -1960.008046 -1971.269950 -1810.453826
62594    gdb_62595            CC1(C)C2C3C2N2C3C12       3.00806    1.729760    1.670380   1.8008   79.50 -0.2214  0.0756  0.2970   940.4720  0.171809 -365.960896 -365.953459 -365.952514 -365.992097  30.968 -1945.187539 -1958.296829 -1969.558106 -1808.773985
62595    gdb_62596            CC1(O)C2C3C2C2C3C12       3.02862    1.713380    1.679890   1.3249   76.30 -0.2166  0.0729  0.2895   920.9469  0.159675 -385.843682 -385.836333 -385.835388 -385.874799  30.839 -1883.905637 -1896.181596 -1906.849876 -1754.176937
62596    gdb_62597            CC1(O)C2C3C2N2C3C12       3.10483    1.735080    1.696530   2.3199   72.48 -0.2238  0.0609  0.2846   897.4926  0.148088 -401.885187 -401.877953 -401.877009 -401.916262  29.849 -1761.346227 -1772.805169 -1782.881081 -1637.968545
62597    gdb_62598            CC1(C)C2C3C4C1C2N34       3.37281    1.696190    1.496030   2.0143   79.72 -0.2266  0.0694  0.2959   961.5516  0.171830 -365.933061 -365.925731 -365.924787 -365.964154  30.583 -1927.720826 -1940.897260 -1952.159164 -1791.239501
62598    gdb_62599            CC1(C)C2C3C4C2C1N34       3.35890    1.737160    1.512170   1.7366   80.32 -0.2250  0.0785  0.3035   954.0421  0.171526 -365.929875 -365.922472 -365.921527 -365.961044  30.767 -1925.721582 -1938.852208 -1950.113484 -1789.287948
62599    gdb_62600            CC1(C)C2C3C4C3C1C24       3.31075    1.695890    1.487800   0.0815   84.17 -0.2352  0.0857  0.3208   981.6095  0.183161 -349.887605 -349.880135 -349.879191 -349.918752  31.657 -2047.800948 -2061.778711 -2073.633611 -1904.976134
62600    gdb_62601            CC1(C)C2C3C4C3N1C24       3.38028    1.765600    1.546350   1.4604   80.44 -0.2147  0.0800  0.2947   943.0223  0.171461 -365.923849 -365.916478 -365.915534 -365.954956  30.860 -1921.940213 -1935.090919 -1946.352823 -1785.467673
62601    gdb_62602            CC1(C)C2C3C4C3N2C14       3.36630    1.731320    1.513720   1.7149   80.46 -0.2186  0.0812  0.2998   955.8643  0.171734 -365.927206 -365.919851 -365.918907 -365.958311  30.669 -1924.046760 -1937.207507 -1948.469411 -1787.572966
62602    gdb_62603            CC1(O)C2C3N4C3C1C24       3.47078    1.707360    1.516590   2.5482   72.63 -0.2271  0.0603  0.2873   915.9285  0.148116 -401.859753 -401.852650 -401.851706 -401.890692  29.466 -1745.386163 -1756.927309 -1767.003221 -1621.923140
62603    gdb_62604            CC1(O)C2C3C4C2C1N34       3.50314    1.752170    1.544500   2.0080   72.84 -0.2331  0.0744  0.3075   905.2307  0.148316 -401.861140 -401.854131 -401.853186 -401.891975  29.313 -1746.256518 -1757.856649 -1767.931934 -1622.728234
62604    gdb_62605            CC1(O)C2C3C4C3C1C24       3.40326    1.707440    1.508240   1.3282   76.97 -0.2348  0.0732  0.3080   935.8255  0.159476 -385.814652 -385.807410 -385.806466 -385.845638  30.540 -1865.689051 -1878.032153 -1888.701061 -1735.878147
62605    gdb_62606            CC1(O)C2C3C4C3N2C14       3.48948    1.729600    1.526360   2.1603   72.97 -0.2280  0.0679  0.2959   912.0536  0.148277 -401.854493 -401.847460 -401.846516 -401.885390  29.353 -1742.085466 -1753.670537 -1763.746449 -1618.596087
62606    gdb_62607             CC1(C)C2C3C=CC1C23       2.85445    1.731560    1.510080   0.3636   85.72 -0.2158  0.0165  0.2323   993.1787  0.183355 -349.932276 -349.924531 -349.923586 -349.963645  32.586 -2075.832402 -2089.637600 -2101.491873 -1933.146896
62607    gdb_62608             CC1(C)C2C3C=CC1N23       2.93403    1.743140    1.514060   1.6942   81.64 -0.2102  0.0013  0.2115   973.8361  0.171886 -365.976590 -365.968936 -365.967992 -366.007952  31.638 -1955.035665 -1968.008786 -1979.270690 -1818.723140
62608    gdb_62609             CC1(O)C2C3C1N=CN23       3.04374    1.842000    1.621030   2.4057   70.43 -0.2403 -0.0072  0.2331   886.4178  0.136306 -417.961761 -417.954404 -417.953459 -417.993005  29.521 -1660.792930 -1671.285508 -1680.767796 -1543.898671
62609    gdb_62610             CC1(O)C2C3C=CC1C23       2.91936    1.750920    1.516830   0.9931   78.55 -0.2154  0.0122  0.2276   949.1404  0.159536 -385.858757 -385.851220 -385.850276 -385.889976  31.536 -1893.365335 -1905.523322 -1916.192230 -1763.700641
62610    gdb_62611             CC1(O)C2C3C=CC1N23       3.00045    1.763010    1.523130   2.7399   74.54 -0.2100 -0.0039  0.2061   929.5983  0.147867 -401.900952 -401.893461 -401.892517 -401.932215  30.677 -1771.238906 -1782.536578 -1792.612490 -1647.979196
62611    gdb_62612             CC1(C)C2C3C=CC2C13       3.76669    1.452850    1.213220   0.2302   86.65 -0.2159  0.0096  0.2254  1090.6953  0.183051 -349.900888 -349.893047 -349.892103 -349.932547  32.547 -2056.136150 -2069.881107 -2081.736007 -1913.632621
62612    gdb_62613             CC1(C)C2C3C=CC2N13       3.84083    1.504530    1.254290   1.5065   83.04 -0.2111 -0.0040  0.2070  1052.0511  0.171258 -365.931241 -365.923397 -365.922453 -365.963118  31.926 -1926.578759 -1939.432654 -1950.694558 -1790.589401
62613    gdb_62614             CC1(O)C2C3C=CC2C13       3.90151    1.474470    1.237080   1.4065   79.30 -0.2151  0.0100  0.2251  1036.8003  0.159395 -385.832772 -385.825264 -385.824320 -385.864010  31.349 -1877.059514 -1889.235699 -1899.904607 -1747.406742
62614    gdb_62615            CC1(C)C2C3CC1(C)C23       2.18387    1.807190    1.550800   0.2525   88.41 -0.2409  0.0832  0.3242  1051.9887  0.205047 -351.118897 -351.110054 -351.109110 -351.151270  36.164 -2192.596140 -2207.489438 -2220.530330 -2037.169690
62615    gdb_62616            CC1(C)C2C3CC1(C)N23       2.24192    1.815900    1.570670   1.6350   84.53 -0.2359  0.0782  0.3140  1028.4351  0.193732 -367.171372 -367.162639 -367.161695 -367.203726  35.177 -2076.920503 -2090.993647 -2103.441543 -1927.859505
62616    gdb_62617            CC1(C)C2C3CC1(O)C23       2.24710    1.821670    1.584680   1.4337   81.06 -0.2427  0.0685  0.3113  1002.6014  0.181690 -387.046907 -387.038430 -387.037486 -387.078933  34.830 -2011.088534 -2024.433768 -2036.288668 -1868.559277
62617    gdb_62618              CC1(C)C2C3N2CC13C       2.20915    1.826520    1.554020   1.9341   84.48 -0.2300  0.0730  0.3030  1031.3014  0.193445 -367.156688 -367.147933 -367.146988 -367.189081  35.254 -2067.706161 -2081.765500 -2094.212769 -1918.669636
62618    gdb_62619              CC1(C)C2C3N2CC13O       2.27503    1.840240    1.588500   2.5120   77.37 -0.2326  0.0575  0.2901   981.9054  0.169965 -403.084129 -403.075716 -403.074772 -403.116205  33.951 -1885.841503 -1898.337717 -1909.599621 -1749.720995
62619    gdb_62620            CC1(C)C2C3OC1(C)C23       2.24761    1.845360    1.606780   1.5667   80.85 -0.2243  0.0814  0.3057  1002.6913  0.180600 -387.039193 -387.030520 -387.029576 -387.071476  34.911 -2006.247929 -2019.470172 -2031.325072 -1863.879943
62620    gdb_62621            CC1(C)N2C3CC1(O)C23       2.24678    1.895500    1.619320   2.2518   77.62 -0.2313  0.0644  0.2957   973.4297  0.169782 -403.088518 -403.080039 -403.079095 -403.120664  34.104 -1888.595640 -1901.050438 -1912.312342 -1752.519058
62621    gdb_62622            CC1(O)C2C3CC1(C)C23       2.24268    1.844130    1.570840   1.1335   81.48 -0.2437  0.0738  0.3174  1005.0213  0.181319 -387.047165 -387.038498 -387.037554 -387.079420  35.105 -2011.250431 -2024.476438 -2036.331338 -1868.864874
62622    gdb_62623            CC1(O)C2C3CC1(C)N23       2.30577    1.840050    1.588170   1.5246   77.41 -0.2417  0.0770  0.3187   982.5031  0.170093 -403.101252 -403.092771 -403.091827 -403.133477  33.939 -1896.586339 -1909.039883 -1920.301787 -1760.559331
62623    gdb_62624            CC1(O)C2C3CC1(O)C23       2.33614    1.850820    1.613550   1.7856   73.91 -0.2467  0.0703  0.3170   951.9914  0.158586 -422.978794 -422.970794 -422.969850 -423.010448  33.092 -1832.013781 -1843.880603 -1854.549511 -1702.366029
62624    gdb_62625              CC1(O)C2C3N2CC13C       2.27077    1.863270    1.573770   1.4951   77.57 -0.2301  0.0628  0.2929   984.5466  0.169646 -403.084103 -403.075535 -403.074591 -403.116342  34.212 -1885.825187 -1898.224138 -1909.486042 -1749.806964
62625    gdb_62626              CC1(O)C2C3N2CC13O       2.36774    1.868890    1.616460   1.3857   70.37 -0.2381  0.0543  0.2924   931.6151  0.146751 -439.014529 -439.006584 -439.005639 -439.046229  32.265 -1705.833643 -1716.845799 -1726.921083 -1582.592131
62626    gdb_62627            CC1(O)C2C3OC1(C)C23       2.29485    1.877220    1.623470   0.7228   73.80 -0.2224  0.0681  0.2905   958.2341  0.156953 -422.965720 -422.957276 -422.956332 -422.997830  33.768 -1823.809728 -1835.397937 -1846.066845 -1694.448120
62627    gdb_62628              CC12CC3C1N3C2(C)C       2.17733    1.881480    1.581960   1.7078   84.62 -0.2289  0.0793  0.3082  1023.1195  0.193339 -367.161416 -367.152669 -367.151725 -367.193776  35.321 -2070.673023 -2084.737383 -2097.185279 -1921.615791
62628    gdb_62629              CC1(C)C2C3CC1CC23       2.59370    1.790780    1.575740   0.0667   87.03 -0.2575  0.0869  0.3444  1008.9914  0.208615 -351.175686 -351.167889 -351.166945 -351.207170  33.142 -2228.231748 -2243.781421 -2256.822313 -2072.247444
62629    gdb_62630              CC1(C)C2C3CC1CN23       2.66628    1.807170    1.588110   1.6893   83.27 -0.2329  0.0839  0.3167   985.2372  0.197025 -367.215160 -367.207473 -367.206529 -367.246624  32.213 -2104.397867 -2119.127386 -2131.575282 -1954.778386
62630    gdb_62631              CC1(C)C2C3CC1OC23       2.67294    1.846600    1.609210   1.4023   79.60 -0.2279  0.0890  0.3168   962.3455  0.184324 -387.096014 -387.088439 -387.087495 -387.127323  31.779 -2041.903618 -2055.814865 -2067.669765 -1898.924438
62631    gdb_62632              CC1(C)C2C3OC1OC23       2.75438    1.909400    1.647830   1.7938   71.97 -0.2377  0.0878  0.3255   915.3856  0.160157 -423.019099 -423.011742 -423.010798 -423.050313  30.266 -1857.305531 -1869.575842 -1880.244750 -1727.381675
62632    gdb_62633            CC1(C)C2CC3C(C2)N13       2.61793    1.867680    1.633740   1.4868   83.48 -0.2337  0.0862  0.3199   972.8685  0.196831 -367.219308 -367.211603 -367.210658 -367.250825  32.300 -2107.000774 -2121.718998 -2134.166267 -1957.414552
62633    gdb_62634              CC1(O)C2C3CC1CC23       2.65299    1.821590    1.610020   1.2659   80.08 -0.2543  0.0758  0.3301   960.6724  0.184908 -387.106231 -387.098717 -387.097773 -387.137391  32.008 -2048.314878 -2062.264403 -2074.119303 -1905.242198
62634    gdb_62635              CC1(O)C2C3CC1CN23       2.72779    1.840160    1.623900   2.9500   76.34 -0.2349  0.0695  0.3043   936.7094  0.173227 -403.145055 -403.137648 -403.136704 -403.176176  31.115 -1924.073116 -1937.200604 -1948.462508 -1787.353337
62635    gdb_62636              CC1(O)C2C3CC1OC23       2.75322    1.866000    1.639700   1.8461   72.22 -0.2344  0.0881  0.3225   915.1131  0.161103 -423.027285 -423.020138 -423.019194 -423.058240  30.227 -1862.442319 -1874.844407 -1885.513315 -1732.355939
62636    gdb_62637              CC1(O)C2C3OC1OC23       2.83014    1.921910    1.676020   1.5866   65.05 -0.2357  0.0699  0.3056   871.8343  0.136284 -458.942367 -458.935218 -458.934274 -458.973415  29.188 -1672.822277 -1683.445377 -1692.928293 -1555.909193
62637    gdb_62638            CC1(C)C2C3CC2(C)C13       2.71667    1.616650    1.185020   0.1949   90.65 -0.2751  0.0958  0.3709  1149.0343  0.204410 -351.092482 -351.083401 -351.082457 -351.125493  36.159 -2176.020489 -2190.764441 -2203.805333 -2020.994391
62638    gdb_62639            CC1(C)C2C3CC2(C)N13       2.76483    1.688330    1.230670   1.5351   87.11 -0.2208  0.0945  0.3153  1104.9591  0.192544 -367.128036 -367.118939 -367.117994 -367.161359  35.559 -2049.726773 -2063.571504 -2076.018773 -1901.273831
62639    gdb_62640            CC1(C)C2C3CC2(O)C13       2.76000    1.672220    1.218580   1.3151   82.98 -0.2515  0.0780  0.3295  1086.8142  0.181196 -387.023355 -387.014785 -387.013841 -387.055571  34.769 -1996.309442 -2009.596317 -2021.451218 -1853.899412
62640    gdb_62641            CC1(C)C2C3OC2(C)C13       2.86480    1.592860    1.194730   1.8662   82.27 -0.2238  0.0810  0.3048  1108.4197  0.179982 -387.010994 -387.002121 -387.001177 -387.043770  35.015 -1988.552803 -2001.649544 -2013.504444 -1846.494178
62641    gdb_62642            CC1(C)C2N3CC2(C)C13       2.72790    1.650800    1.197910   1.8280   87.08 -0.2245  0.0833  0.3077  1124.9033  0.192697 -367.125978 -367.116999 -367.116055 -367.158892  35.420 -2048.435360 -2062.354137 -2074.802033 -1899.725767
62642    gdb_62643            CC1(C)C2N3CC2(O)C13       2.76957    1.703830    1.229590   1.6723   79.70 -0.2415  0.0697  0.3111  1064.0387  0.169479 -403.058557 -403.050059 -403.049114 -403.090769  33.996 -1869.794842 -1882.237718 -1893.498995 -1733.759676
62643    gdb_62644            CC1(O)C2C3CC2(C)C13       2.76446    1.680980    1.223880   1.2866   83.35 -0.2506  0.0770  0.3276  1086.9438  0.181094 -387.026282 -387.017679 -387.016735 -387.058532  34.794 -1998.146161 -2011.412329 -2023.267229 -1855.757466
62644    gdb_62645            CC1(O)C2C3CC2(O)C13       2.85224    1.721290    1.255300   2.5546   75.45 -0.2405  0.0667  0.3072  1027.4123  0.158153 -422.957745 -422.949738 -422.948794 -422.989437  33.005 -1818.805344 -1830.667774 -1841.336682 -1689.181437
62645    gdb_62646            CC1(O)C2C3OC2(C)C13       2.92064    1.645930    1.229390   2.5315   75.08 -0.2241  0.0679  0.2920  1049.6075  0.156553 -422.942492 -422.934032 -422.933088 -422.974721  33.701 -1809.233949 -1820.812117 -1831.481025 -1679.947015
62646    gdb_62647            CC1(O)C2N3CC2(C)C13       2.77235    1.714990    1.235210   1.3686   79.77 -0.2287  0.0673  0.2960  1064.4141  0.169313 -403.057452 -403.048915 -403.047971 -403.089700  34.090 -1869.101445 -1881.519848 -1892.781752 -1733.088869
62647    gdb_62648            CC1(O)C2N3CC2(O)C13       2.86246    1.746760    1.262510   2.2018   72.10 -0.2467  0.0557  0.3024  1007.2578  0.146368 -438.990153 -438.982180 -438.981236 -439.021890  32.311 -1690.537484 -1701.532069 -1711.607981 -1567.319189
62648    gdb_62649              CC1(C)C2C3CC2C13C       2.50389    1.563830    1.426120   0.2279   89.84 -0.2732  0.0859  0.3591  1099.3547  0.204582 -351.096291 -351.087326 -351.086382 -351.128902  36.054 -2178.410671 -2193.227414 -2206.268306 -2023.133569
62649    gdb_62650              CC1(C)C2C3CC2C13O       2.58721    1.566880    1.450000   1.3546   82.39 -0.2493  0.0702  0.3195  1053.8405  0.181122 -387.023377 -387.014672 -387.013728 -387.055778  34.854 -1996.323247 -2009.525409 -2021.380309 -1854.029306
62650    gdb_62651              CC1(C)C2C3CN2C13C       2.54675    1.598900    1.468290   1.5869   86.41 -0.2233  0.0840  0.3074  1066.5058  0.192866 -367.130801 -367.121942 -367.120998 -367.163323  35.318 -2051.461835 -2065.455914 -2077.903810 -1902.506259
62651    gdb_62652              CC1(C)C2C3OC2C13C       2.53690    1.573050    1.423550   2.0312   81.60 -0.2260  0.0732  0.2992  1061.8229  0.180116 -387.009666 -387.000837 -386.999892 -387.042272  34.891 -1987.719471 -2000.843822 -2012.698094 -1845.554170
62652    gdb_62653              CC1(C)C2C3OC2C13O       2.61066    1.580130    1.446880   2.9539   74.25 -0.2251  0.0599  0.2850  1016.4729  0.156530 -422.933630 -422.925038 -422.924094 -422.966056  33.721 -1803.672964 -1815.168301 -1825.837209 -1674.509649
62653    gdb_62654              CC1(C)N2C3CC2C13C       2.48430    1.622080    1.452120   1.8249   86.13 -0.2216  0.0834  0.3050  1071.3910  0.192745 -367.131411 -367.122463 -367.121519 -367.164117  35.474 -2051.844616 -2065.782846 -2078.230742 -1903.004501
62654    gdb_62655              CC1(C)N2C3CC2C13O       2.56794    1.621980    1.475280   1.7263   79.02 -0.2382  0.0687  0.3068  1026.0683  0.169380 -403.061096 -403.052449 -403.051504 -403.093539  34.172 -1871.388088 -1883.737465 -1894.998741 -1735.497876
62655    gdb_62656              CC1(O)C2C3CC2C13C       2.57237    1.597990    1.440420   1.2056   82.77 -0.2508  0.0760  0.3268  1050.5617  0.181024 -387.026471 -387.017761 -387.016817 -387.058868  34.857 -1998.264760 -2011.463784 -2023.318684 -1855.968309
62656    gdb_62657              CC1(O)C2C3CC2C13O       2.66280    1.601040    1.465720   1.7838   75.27 -0.2500  0.0690  0.3190  1004.7808  0.157675 -422.953841 -422.945456 -422.944512 -422.985946  33.557 -1816.355548 -1827.980780 -1838.649688 -1686.990803
62657    gdb_62658              CC1(O)C2C3CN2C13C       2.62410    1.629430    1.476120   2.0560   78.96 -0.2360  0.0839  0.3199  1018.7834  0.169787 -403.062820 -403.054395 -403.053450 -403.095028  33.658 -1872.469913 -1884.958597 -1896.219874 -1736.432237
62658    gdb_62659              CC1(O)C2C3NC2C13O       2.68599    1.609170    1.466410   3.2675   71.40 -0.2203  0.0642  0.2846   983.7929  0.146159 -438.985373 -438.977078 -438.976133 -439.017463  32.883 -1687.537991 -1698.330518 -1708.405803 -1564.541207
62659    gdb_62660              CC1(O)C2C3OC2C13C       2.60815    1.606060    1.436120   2.6114   74.63 -0.2259  0.0661  0.2919  1013.8611  0.156602 -422.938902 -422.930353 -422.929409 -422.971268  33.664 -1806.981191 -1818.503512 -1829.172420 -1677.780226
62660    gdb_62661              CC1(O)C2C3OC2C13O       2.69152    1.612900    1.461390   3.4745   67.22 -0.2250  0.0590  0.2840   968.0632  0.133116 -458.863286 -458.855041 -458.854097 -458.895384  32.399 -1623.198238 -1633.133588 -1642.616504 -1506.944038
62661    gdb_62662            CC1(C)C2C1C1(C)CN21       3.15786    1.293110    1.167930   1.6429   86.57 -0.2124  0.0707  0.2831  1195.1442  0.192692 -367.127015 -367.117888 -367.116944 -367.160079  36.223 -2049.086086 -2062.911992 -2075.359888 -1900.470620
62662    gdb_62663            CC1(C)C2C3CC3(C)C12       2.92011    1.370450    1.180380   0.1549   90.24 -0.2499  0.0934  0.3432  1190.5200  0.205063 -351.123851 -351.114761 -351.113816 -351.156616  36.572 -2195.704819 -2210.443123 -2223.483388 -2040.524354
62663    gdb_62664            CC1(C)C2C3CC3(C)N12       2.92031    1.451970    1.238770   1.4842   86.72 -0.2196  0.0863  0.3059  1138.0573  0.193090 -367.163206 -367.154215 -367.153271 -367.195887  35.920 -2071.796265 -2085.707512 -2098.155408 -1922.940462
62664    gdb_62665            CC1(C)C2C3CC3(O)C12       3.02793    1.387160    1.194340   1.2407   82.98 -0.2430  0.0772  0.3201  1138.6214  0.181209 -387.047491 -387.038555 -387.037611 -387.080201  35.542 -2011.454999 -2024.512206 -2036.367106 -1869.354959
62665    gdb_62666            CC1(C)C2C3NC3(C)C12       2.97515    1.364750    1.181800   1.6759   85.96 -0.2466  0.0901  0.3367  1169.5324  0.193666 -367.166579 -367.157582 -367.156638 -367.199347  35.794 -2073.912852 -2087.820334 -2100.268230 -1925.111643
62666    gdb_62667            CC1(C)C2C3OC3(C)C12       3.04310    1.353890    1.179770   2.0453   82.07 -0.2396  0.0816  0.3212  1155.9797  0.180450 -387.046484 -387.037486 -387.036542 -387.079329  35.378 -2010.823098 -2023.841399 -2035.696299 -1868.807771
62667    gdb_62668              CC1(C)C2N1C1CC21O       3.22787    1.313190    1.163200   2.6097   79.14 -0.2140  0.0629  0.2768  1144.8301  0.168935 -403.047974 -403.039162 -403.038218 -403.080665  35.133 -1863.153915 -1875.399753 -1886.661657 -1727.419325
62668    gdb_62669            CC1(O)C2C1C1(C)CN21       3.31096    1.314750    1.185930   1.5219   79.66 -0.2156  0.0621  0.2777  1142.4445  0.168844 -403.060181 -403.051334 -403.050390 -403.092815  35.108 -1870.813917 -1883.037792 -1894.299696 -1735.043560
62669    gdb_62670            CC1(O)C2C3CC3(C)C12       2.96424    1.381250    1.188250   1.3170   82.83 -0.2411  0.0772  0.3183  1139.7456  0.181294 -387.048424 -387.039591 -387.038646 -387.080971  35.492 -2012.040465 -2025.162306 -2037.016578 -1869.838141
62670    gdb_62671            CC1(O)C2C3CC3(O)C12       3.07462    1.399660    1.203380   0.7364   75.57 -0.2368  0.0742  0.3110  1087.2203  0.157488 -422.971991 -422.963323 -422.962379 -423.004470  34.435 -1827.744837 -1839.192483 -1849.861391 -1698.614780
62671    gdb_62672            CC1(O)C2C3NC3(C)C12       3.02165    1.375650    1.190310   1.7069   78.72 -0.2445  0.0713  0.3159  1118.3752  0.169897 -403.091318 -403.082589 -403.081645 -403.123851  34.695 -1890.352665 -1902.650586 -1913.912490 -1754.518929
62672    gdb_62673            CC1(O)C2C3OC3(C)C12       3.09118    1.364820    1.188450   2.5608   74.90 -0.2432  0.0687  0.3119  1104.5796  0.156702 -422.970801 -422.962097 -422.961153 -423.003367  34.251 -1826.998101 -1838.423157 -1849.092065 -1697.922637
62673    gdb_62674              CC12CC1N1C2C1(C)C       3.16269    1.310430    1.153740   1.4467   86.67 -0.2100  0.0670  0.2770  1197.6910  0.192689 -367.126983 -367.117889 -367.116945 -367.159938  36.229 -2049.066006 -2062.912620 -2075.360516 -1900.382141
62674    gdb_62675              CC1(C)C2C3CC3C12C       2.33560    1.665400    1.266650   0.2688   89.67 -0.1991  0.0814  0.2805  1136.8442  0.204816 -351.082557 -351.073416 -351.072472 -351.115354  36.957 -2169.792463 -2184.498764 -2197.539656 -2014.632077
62675    gdb_62676              CC1(C)C2C3CC3C12O       2.41485    1.685260    1.275880   1.1106   82.03 -0.2036  0.0754  0.2790  1088.6641  0.180752 -387.007079 -386.998056 -386.997111 -387.039916  36.032 -1986.096105 -1999.098719 -2010.952992 -1844.075759
62676    gdb_62677              CC1(C)C2C3CN3C12C       2.36947    1.708710    1.291660   1.5194   86.41 -0.2121  0.0695  0.2816  1104.0923  0.193079 -367.122779 -367.113735 -367.112791 -367.155637  36.090 -2046.427958 -2060.305947 -2072.753843 -1897.683225
62677    gdb_62678              CC1(C)C2C3NC3C12C       2.35542    1.696530    1.275720   1.7465   86.72 -0.1985  0.0748  0.2732  1111.5169  0.192741 -367.125029 -367.115852 -367.114908 -367.158007  36.444 -2047.839853 -2061.634384 -2074.082280 -1899.170421
62678    gdb_62679              CC1(C)C2C3NC3C12O       2.44007    1.708480    1.287050   1.0852   79.13 -0.2036  0.0688  0.2723  1063.8676  0.168764 -403.049378 -403.040373 -403.039429 -403.082199  35.497 -1864.034937 -1876.159666 -1887.421570 -1728.381924
62679    gdb_62680              CC1(C)C2C3OC3C12C       2.36202    1.726100    1.289530   1.8884   82.41 -0.2207  0.0607  0.2814  1086.4129  0.180017 -387.012017 -387.002915 -387.001971 -387.045000  35.703 -1989.194745 -2002.147786 -2014.002686 -1847.266014
62680    gdb_62681              CC1(C)C2C3OC3C12O       2.44634    1.737990    1.300550   1.0753   74.87 -0.2260  0.0575  0.2834  1038.9767  0.156110 -422.935480 -422.926588 -422.925644 -422.968246  34.709 -1804.833856 -1816.140940 -1826.809848 -1675.883894
62681    gdb_62682              CC1(C)C2N3CC3C12C       2.34714    1.691610    1.287890   1.7069   86.27 -0.2136  0.0684  0.2821  1109.5272  0.193171 -367.122121 -367.113133 -367.112189 -367.154783  35.993 -2046.015057 -2059.928187 -2072.376083 -1897.147332
62682    gdb_62683              CC1(C)C2N3CC3C12O       2.42814    1.704580    1.298120   2.7522   78.82 -0.2167  0.0660  0.2827  1062.3966  0.169135 -403.045303 -403.036447 -403.035503 -403.077918  35.067 -1861.477838 -1873.696066 -1884.957970 -1725.695558
62683    gdb_62684              CC1(C)N2C3CC3C12C       2.37262    1.750940    1.286700   1.3610   86.32 -0.2091  0.0703  0.2793  1101.9921  0.192670 -367.125797 -367.116728 -367.115784 -367.158570  36.375 -2048.321780 -2062.184082 -2074.631978 -1899.523709
62684    gdb_62685              CC1(O)C2C3CC3C12C       2.39382    1.688210    1.283010   1.1594   82.60 -0.2019  0.0734  0.2753  1086.4416  0.180547 -387.010699 -387.001599 -387.000655 -387.043680  36.099 -1988.367688 -2001.321984 -2013.176884 -1846.437702
62685    gdb_62686              CC1(O)C2C3CC3C12O       2.48789    1.716670    1.301620   2.2058   74.69 -0.1926  0.0624  0.2551  1034.0092  0.157043 -422.935978 -422.927310 -422.926366 -422.968680  34.626 -1805.146355 -1816.594002 -1827.262910 -1676.156233
62686    gdb_62687              CC1(O)C2C3CN3C12C       2.42161    1.744430    1.307720   2.4554   79.22 -0.2141  0.0619  0.2760  1053.2217  0.168791 -403.049711 -403.040740 -403.039796 -403.082685  35.211 -1864.243898 -1876.389962 -1887.651866 -1728.686894
62687    gdb_62688              CC1(O)C2C3NC3C12C       2.42099    1.724820    1.292500   1.7010   79.75 -0.2026  0.0700  0.2726  1060.0686  0.168765 -403.054202 -403.045266 -403.044322 -403.086842  35.470 -1867.062041 -1879.230068 -1890.491972 -1731.295448
62688    gdb_62689              CC1(O)C2C3NC3C12O       2.51766    1.739440    1.316910   1.8871   71.95 -0.1975  0.0608  0.2583  1008.6033  0.145304 -438.979209 -438.970710 -438.969766 -439.011399  34.065 -1683.670025 -1694.334541 -1704.410453 -1560.735992
62689    gdb_62690              CC1(O)C2C3OC3C12C       2.42859    1.753680    1.306640   1.2661   75.47 -0.2231  0.0567  0.2798  1035.2619  0.156050 -422.940523 -422.931673 -422.930729 -422.973138  34.724 -1807.998384 -1819.331824 -1830.000732 -1678.953668
62690    gdb_62691              CC1(O)C2C3OC3C12O       2.52677    1.768040    1.331690   2.1694   67.73 -0.2115  0.0503  0.2618   983.8682  0.132545 -458.864381 -458.855957 -458.855013 -458.896548  33.353 -1623.885360 -1633.708386 -1643.191302 -1507.674459
62691    gdb_62692              CC1(O)C2N3CC3C12C       2.40862    1.713290    1.303250   1.4811   79.20 -0.2172  0.0645  0.2817  1060.1720  0.168968 -403.049440 -403.040544 -403.039600 -403.082123  35.104 -1864.073843 -1876.266970 -1887.528874 -1728.334234
62692    gdb_62693              CC1(O)C2N3CC3C12O       2.50508    1.726610    1.320730   2.4754   71.61 -0.2078  0.0533  0.2611  1010.8095  0.145268 -438.973149 -438.964581 -438.963636 -439.005681  33.785 -1679.867321 -1690.488538 -1700.563823 -1557.147896
62693    gdb_62694             CC1(C)C2C3CC=C1C23       3.08296    1.617140    1.371260   0.8636   89.13 -0.2055 -0.0268  0.1786  1040.1091  0.182068 -349.862257 -349.854266 -349.853322 -349.893886  33.171 -2031.894850 -2045.545681 -2057.400581 -1889.372496
62694    gdb_62695             CC1(C)C2C3N2CC=C13       3.12039    1.655100    1.401920   1.2239   84.97 -0.2081 -0.0410  0.1671  1008.0996  0.170129 -365.892701 -365.884782 -365.883838 -365.924292  32.523 -1902.394562 -1915.201394 -1926.463298 -1766.225737
62695    gdb_62696             CC1(C)N2C3CC=C1C23       3.11135    1.674150    1.429250   0.6305   85.68 -0.2050 -0.0321  0.1729  1000.5197  0.170251 -365.900342 -365.892399 -365.891454 -365.931955  32.563 -1907.189359 -1919.981130 -1931.242406 -1771.034338
62696    gdb_62697             CC1(O)C2C3CC=C1C23       3.17011    1.629530    1.380530   1.5568   81.79 -0.2150 -0.0350  0.1800   992.2592  0.158643 -385.793060 -385.785395 -385.784451 -385.824457  31.841 -1852.139877 -1864.217542 -1874.886450 -1722.586879
62697    gdb_62698             CC1(O)C2C3CN=C1N23       3.31765    1.690190    1.408650   2.2124   73.30 -0.2379 -0.0466  0.1913   946.0024  0.135233 -417.902978 -417.895400 -417.894455 -417.934442  30.163 -1623.906068 -1634.259967 -1643.742255 -1507.149861
62698    gdb_62699             CC1(O)C2C3N2CC=C13       3.21114    1.668750    1.414280   0.5433   77.82 -0.2172 -0.0493  0.1680   959.8240  0.146684 -401.823654 -401.816064 -401.815120 -401.855006  31.190 -1722.733716 -1733.969264 -1744.045176 -1599.529854
62699    gdb_62700              CC1(C)C2C3C1CCN23       2.74907    1.677300    1.483180   1.4399   84.21 -0.2311  0.0839  0.3150  1025.2809  0.195879 -367.184473 -367.176528 -367.175584 -367.216104  32.962 -2085.141498 -2099.709120 -2112.157016 -1935.626812
62700    gdb_62701              CC1(C)C2C3CCC1C23       2.69940    1.644480    1.454910   0.2182   87.82 -0.2482  0.0869  0.3350  1055.1718  0.207656 -351.146908 -351.138837 -351.137893 -351.178607  33.844 -2210.173294 -2225.551030 -2238.591922 -2054.323904
62701    gdb_62702              CC1(C)C2C3CCC1N23       2.76720    1.657080    1.463420   1.6720   83.88 -0.2273  0.0793  0.3066  1034.0305  0.196132 -367.192986 -367.184975 -367.184031 -367.224722  32.976 -2090.483483 -2105.009688 -2117.457584 -1941.034684
62702    gdb_62703              CC1(C)C2C3COC1C23       2.79215    1.701530    1.486030   1.5769   80.76 -0.2332  0.0883  0.3215  1004.6934  0.183283 -387.068438 -387.060426 -387.059481 -387.100326  32.491 -2024.599430 -2038.236456 -2050.090728 -1881.983577
62703    gdb_62704              CC1(C)C2C3OCC1C23       2.79925    1.698420    1.503830   1.4956   80.52 -0.2247  0.0893  0.3140   997.8754  0.183534 -387.066064 -387.058299 -387.057355 -387.097538  32.250 -2023.109724 -2036.901744 -2048.756644 -1880.234082
62704    gdb_62705              CC1(C)C2OCC3C2N13       2.83017    1.748270    1.541520   0.4861   77.20 -0.2275  0.0829  0.3103   969.8537  0.171435 -403.106534 -403.098600 -403.097656 -403.138508  31.734 -1899.900842 -1912.697633 -1923.959537 -1763.716328
62705    gdb_62706              CC1(O)C2C3C1CCN23       2.82932    1.726220    1.535880   2.6275   77.28 -0.2308  0.0688  0.2997   970.2679  0.172189 -403.118261 -403.110545 -403.109601 -403.149720  31.795 -1907.259640 -1920.193228 -1931.455132 -1770.751959
62706    gdb_62707              CC1(O)C2C3CCC1C23       2.75285    1.662670    1.465690   1.2864   80.69 -0.2417  0.0780  0.3197  1009.0211  0.183662 -387.074579 -387.066662 -387.065718 -387.106203  32.892 -2028.452963 -2042.149602 -2054.004502 -1885.671448
62707    gdb_62708              CC1(O)C2C3CCC1N23       2.82263    1.675900    1.475280   2.8033   76.79 -0.2279  0.0710  0.2989   987.8279  0.171956 -403.118717 -403.110823 -403.109879 -403.150422  32.092 -1907.545784 -1920.367675 -1931.629579 -1771.192471
62708    gdb_62709              CC1(O)C2C3COC1C23       2.84807    1.720150    1.497180   0.5611   73.60 -0.2293  0.0763  0.3057   959.0780  0.159607 -422.995657 -422.987936 -422.986992 -423.027229  31.360 -1842.595465 -1854.637362 -1865.306271 -1712.896257
62709    gdb_62710              CC1(O)C2C3OCC1C23       2.85692    1.715010    1.513820   1.3594   73.46 -0.2314  0.0766  0.3080   952.6032  0.159658 -422.993018 -422.985444 -422.984500 -423.024369  31.234 -1840.939469 -1853.073610 -1863.742518 -1711.101581
62710    gdb_62711              CC1(C)C2C3CCC2C13       3.53689    1.393300    1.164150   0.0404   89.65 -0.2796  0.0943  0.3739  1161.2363  0.207415 -351.127540 -351.119346 -351.118402 -351.159638  33.673 -2198.019700 -2213.320252 -2226.361144 -2042.420686
62711    gdb_62712              CC1(C)C2C3COC2C13       3.67044    1.414840    1.187780   1.5857   81.88 -0.2331  0.0891  0.3222  1106.5389  0.183425 -387.048499 -387.040623 -387.039678 -387.080293  32.142 -2012.087528 -2025.809895 -2037.664168 -1869.412689
62712    gdb_62713              CC1(O)C2C3CCC2C13       3.65380    1.414090    1.186550   1.3111   82.26 -0.2523  0.0788  0.3311  1105.8940  0.183747 -387.059968 -387.052118 -387.051174 -387.091613  32.474 -2019.284429 -2033.023111 -2044.878011 -1876.516091
62713    gdb_62714              CC1(O)C2C3CCN2C13       3.72613    1.461550    1.217730   2.3649   78.64 -0.2432  0.0899  0.3331  1068.0756  0.172468 -403.096937 -403.089438 -403.088494 -403.128341  31.119 -1893.878638 -1906.948395 -1918.210299 -1757.336444
62714    gdb_62715              CC1(O)C2C3COC2C13       3.80196    1.434440    1.210370   2.6509   74.58 -0.2336  0.0730  0.3066  1052.5200  0.159716 -422.980280 -422.972734 -422.971790 -423.011683  30.942 -1832.946259 -1845.097971 -1855.766879 -1703.141002
62715    gdb_62716            CC1(C)C2C=CC(=O)C12       2.73354    1.427540    1.259620   3.6874   82.39 -0.2343 -0.0502  0.1840  1094.6888  0.159029 -385.917882 -385.909562 -385.908618 -385.950277  32.605 -1930.466805 -1942.133452 -1952.802360 -1801.540061
62716    gdb_62717            CC1(C)C2C=CC(=O)N12       2.71683    1.566540    1.326580   4.3411   78.54 -0.2446 -0.0495  0.1951  1036.5729  0.147272 -401.969702 -401.961531 -401.960587 -402.001974  31.672 -1814.380150 -1825.251116 -1835.327028 -1691.753596
62717    gdb_62718            CC1(O)C2C=CC(=O)C12       2.76097    1.448470    1.270880   4.4648   75.65 -0.2333 -0.0515  0.1818  1044.0261  0.135197 -421.842872 -421.834816 -421.833871 -421.875026  31.525 -1747.064122 -1757.118699 -1766.600987 -1631.101086
62718    gdb_62719              CC1(C)C2C=CC1C2=O       2.45518    1.871680    1.367230   2.5356   80.21 -0.2437  0.0035  0.2472  1003.0446  0.158478 -385.884411 -385.876281 -385.875337 -385.916318  32.692 -1909.463451 -1921.249325 -1931.918233 -1780.230483
62719    gdb_62720              CC1(O)C2C=CC1C2=O       2.51878    1.896600    1.393850   3.5396   73.28 -0.2437  0.0018  0.2455   956.8706  0.134705 -421.813097 -421.805199 -421.804254 -421.844817  31.586 -1728.380042 -1738.533765 -1748.016053 -1612.144667
62720    gdb_62721              CC1(C)C2C=CC1C=C2       2.39965    2.027300    1.591160   0.0056   85.29 -0.2149 -0.0032  0.2117   967.0753  0.183366 -349.944801 -349.937010 -349.936066 -349.976103  33.169 -2083.691953 -2097.468285 -2109.323185 -1940.964403
62721    gdb_62722              CC1(O)C2C=CC1C=C2       2.44710    2.070990    1.628510   1.4178   78.48 -0.2156  0.0004  0.2161   919.6047  0.159569 -385.875081 -385.867450 -385.866506 -385.906265  32.105 -1903.608792 -1915.707793 -1926.376701 -1773.922135
62722    gdb_62723               CC1(C)C2C=CCC12C       2.27266    1.656810    1.308820   0.2188   90.82 -0.2184  0.0239  0.2423  1128.5054  0.205103 -351.165244 -351.155914 -351.154970 -351.198272  36.999 -2221.679299 -2236.267001 -2249.307893 -2066.663868
62723    gdb_62724               CC1(C)C2C=CCC12O       2.36203    1.662310    1.329370   1.1449   83.73 -0.2188  0.0192  0.2380  1079.3028  0.181477 -387.091368 -387.082387 -387.081442 -387.123964  35.843 -2038.988212 -2052.017181 -2063.871453 -1896.816635
62724    gdb_62725               CC1(C)C2N=COC12C       2.34368    1.769250    1.375170   1.8192   78.56 -0.2321  0.0186  0.2506  1044.4831  0.169849 -403.158267 -403.149200 -403.148256 -403.191452  34.377 -1932.363765 -1944.449588 -1955.711492 -1796.939165
62725    gdb_62726               CC1(O)C2C=CCC12C       2.32733    1.677690    1.323870   1.1534   83.72 -0.2139  0.0213  0.2352  1079.0104  0.181407 -387.092991 -387.083966 -387.083021 -387.125657  35.886 -2040.006659 -2053.008018 -2064.862290 -1897.879008
62726    gdb_62727               CC1(O)C2C=CCC12O       2.41844    1.687260    1.339370   2.2970   76.27 -0.2147  0.0176  0.2322  1031.4465  0.157961 -423.018977 -423.010372 -423.009428 -423.051239  34.465 -1857.228975 -1868.716154 -1879.385062 -1727.962748
62727    gdb_62728               CC1(O)C2N=COC12C       2.39455    1.793590    1.390190   0.8590   71.52 -0.2313  0.0138  0.2451   996.6852  0.146180 -439.083481 -439.074762 -439.073818 -439.116202  33.219 -1749.101644 -1759.628107 -1769.704019 -1626.500818
62728    gdb_62729             CC1(C)C2CC(=O)C12C       2.37775    1.502400    1.236520   3.2292   83.94 -0.2334 -0.0059  0.2275  1139.7182  0.180241 -387.096473 -387.086812 -387.085868 -387.130459  36.501 -2042.191645 -2054.793908 -2066.648808 -1900.892306
62729    gdb_62730             CC1(C)C2CC(=O)C12O       2.54694    1.506190    1.220040   2.5949   77.44 -0.2379 -0.0107  0.2271  1098.9847  0.156901 -423.021432 -423.012239 -423.011295 -423.054762  35.126 -1858.769509 -1869.887714 -1880.556622 -1730.173462
62730    gdb_62731             CC1(C)C2NC(=N)C12O       2.50653    1.527390    1.269040   2.3812   78.41 -0.2315  0.0122  0.2437  1084.9848  0.157757 -419.175316 -419.166053 -419.165109 -419.208572  35.416 -1794.457994 -1805.531646 -1816.200554 -1665.455322
62731    gdb_62732             CC1(C)C2NC(=O)C12C       2.39478    1.530640    1.263210   3.7357   80.02 -0.2368  0.0124  0.2493  1109.7361  0.169355 -403.156609 -403.147189 -403.146245 -403.190095  35.656 -1931.323355 -1943.187668 -1954.449572 -1796.087635
62732    gdb_62733             CC1(C)C2NC(=O)C12N       2.45578    1.530670    1.267740   2.6857   76.33 -0.2215  0.0088  0.2303  1084.6616  0.158553 -419.201768 -419.192531 -419.191587 -419.234958  35.286 -1811.056862 -1822.146829 -1832.815737 -1682.012774
62733    gdb_62734             CC1(C)C2NC(=O)C12O       2.49878    1.530010    1.272840   3.1822   72.88 -0.2331 -0.0003  0.2329  1065.4195  0.145709 -439.077735 -439.068663 -439.067719 -439.110824  34.448 -1745.495977 -1755.800930 -1765.876842 -1623.126075
62734    gdb_62735             CC1(C)C2OC(=N)C12C       2.45273    1.539340    1.246250   2.7404   81.21 -0.2512  0.0230  0.2742  1114.6047  0.168957 -403.134157 -403.124744 -403.123800 -403.167680  35.609 -1917.234523 -1929.103228 -1940.365132 -1782.022021
62735    gdb_62736             CC1(C)C2OC(=N)C12N       2.51861    1.541090    1.252380   1.7017   77.69 -0.2397  0.0195  0.2592  1088.9121  0.158082 -419.179880 -419.170645 -419.169700 -419.213098  35.257 -1797.321945 -1808.413167 -1819.081448 -1668.295427
62736    gdb_62737             CC1(C)C2OC(=N)C12O       2.56515    1.542540    1.257060   1.9879   74.31 -0.2436  0.0112  0.2548  1069.4126  0.145199 -439.055583 -439.046490 -439.045546 -439.088729  34.462 -1731.595398 -1741.887173 -1751.963085 -1609.261263
62737    gdb_62738             CC1(C)C2OC(=O)C12C       2.46058    1.542260    1.245450   4.3539   75.88 -0.2670  0.0053  0.2722  1095.9997  0.156950 -423.037915 -423.028651 -423.027706 -423.071403  34.580 -1869.112740 -1880.186391 -1890.854672 -1740.615840
62738    gdb_62739             CC1(C)C2OC(=O)C12N       2.52722    1.542780    1.250330   3.4899   72.33 -0.2436  0.0019  0.2455  1070.6177  0.146039 -439.083295 -439.074218 -439.073274 -439.116436  34.274 -1748.984927 -1759.286742 -1769.362654 -1626.647655
62739    gdb_62740             CC1(C)C2OC(=O)C12O       2.56721    1.544820    1.257060   3.5117   68.89 -0.2551 -0.0071  0.2480  1050.7348  0.133208 -458.958151 -458.949242 -458.948298 -458.991191  33.408 -1682.726879 -1692.245563 -1701.728479 -1567.063793
62740    gdb_62741             CC1(C)N2CC(=O)C12C       2.44255    1.540810    1.245580   2.3870   80.55 -0.2355 -0.0203  0.2152  1111.3114  0.168415 -403.136010 -403.126508 -403.125564 -403.169812  35.733 -1918.397297 -1930.210154 -1941.472058 -1783.359870
62741    gdb_62742             CC1(N)C2NC(=N)C12O       2.52006    1.542910    1.277720   3.1302   74.85 -0.2170  0.0103  0.2273  1057.5246  0.146671 -435.218113 -435.208922 -435.207978 -435.251304  35.170 -1672.709326 -1682.938977 -1693.014889 -1550.043239
62742    gdb_62743             CC1(O)C2CC(=O)C12C       2.41732    1.519700    1.250700   3.6648   76.94 -0.2379 -0.0103  0.2276  1091.0462  0.156148 -423.022250 -423.012742 -423.011797 -423.056052  35.596 -1859.282812 -1870.203351 -1880.871631 -1730.982949
62743    gdb_62744             CC1(O)C2CC(=O)C12O       2.57126    1.518010    1.234230   1.5463   69.99 -0.2478 -0.0192  0.2287  1052.0981  0.132840 -458.946617 -458.937536 -458.936592 -458.979995  34.202 -1675.489191 -1684.899943 -1694.382859 -1560.038202
62744    gdb_62745             CC1(O)C2NC(=N)C12O       2.61460    1.534420    1.244730   2.6922   70.87 -0.2248  0.0068  0.2315  1046.8029  0.133479 -455.093355 -455.084223 -455.083279 -455.126517  34.741 -1606.693496 -1616.071618 -1625.554534 -1490.746776
62745    gdb_62746             CC1(O)C2NC(=O)C12C       2.43111    1.549820    1.281040   4.1826   73.02 -0.2347  0.0105  0.2451  1060.2996  0.145458 -439.082119 -439.072905 -439.071961 -439.115410  34.640 -1748.246977 -1758.462823 -1768.538735 -1626.003831
62746    gdb_62747             CC1(O)C2NC(=O)C12N       2.48858    1.556850    1.287210   4.3578   69.66 -0.2218  0.0066  0.2284  1034.7163  0.134296 -455.123587 -455.114389 -455.113444 -455.156952  34.372 -1625.664348 -1635.001055 -1644.483343 -1509.845012
62747    gdb_62748             CC1(O)C2NC(=O)C12O       2.53741    1.548360    1.284330   2.4115   65.67 -0.2356 -0.0036  0.2320  1017.5372  0.122266 -475.003604 -474.994980 -474.994036 -475.036242  32.989 -1562.644875 -1571.453218 -1580.343138 -1453.106904
62748    gdb_62749             CC1(O)C2OC(=N)C12C       2.48974    1.560060    1.263090   2.9507   74.07 -0.2460  0.0197  0.2657  1065.0803  0.145125 -439.058790 -439.049634 -439.048690 -439.092026  34.537 -1733.607819 -1743.860061 -1753.935973 -1611.330160
62749    gdb_62750             CC1(O)C2OC(=N)C12N       2.56344    1.561990    1.270050   2.2070   70.63 -0.2250  0.0158  0.2409  1039.2254  0.133738 -455.100342 -455.091091 -455.090147 -455.133991  34.495 -1611.077902 -1620.381350 -1629.864266 -1495.436778
62750    gdb_62751             CC1(O)C2OC(=N)C12O       2.59934    1.561630    1.271220   1.6608   66.92 -0.2482  0.0056  0.2538  1021.1032  0.121567 -474.979754 -474.971019 -474.970075 -475.012542  33.177 -1547.678785 -1556.417475 -1565.307395 -1438.234940
62751    gdb_62752             CC1(O)C2OC(=O)C12C       2.49875    1.556690    1.256690   3.9241   69.15 -0.2634  0.0028  0.2662  1048.9078  0.133234 -458.963663 -458.954734 -458.953789 -458.996732  33.420 -1686.185709 -1695.691843 -1705.174131 -1570.540820
62752    gdb_62753             CC1(O)C2OC(=O)C12N       2.56976    1.564060    1.268680   3.3474   65.41 -0.2346 -0.0012  0.2334  1020.9471  0.121784 -475.003739 -474.994727 -474.993783 -475.036957  33.486 -1562.729588 -1571.294459 -1580.184379 -1453.555573
62753    gdb_62754             CC1(O)C2OC(=O)C12O       2.60395    1.565540    1.270360   2.9959   61.73 -0.2596 -0.0128  0.2468  1002.2309  0.109611 -494.882537 -494.874018 -494.873074 -494.915184  32.060 -1498.945181 -1506.930861 -1515.227785 -1396.150422
62754    gdb_62755             CC1(C)C2CC(=N)OC12       3.49761    1.215330    1.182840   3.0230   80.27 -0.2437  0.0274  0.2712  1156.0479  0.171133 -403.163831 -403.155226 -403.154282 -403.196707  33.422 -1935.855225 -1948.230957 -1959.492861 -1800.236725
62755    gdb_62756             CC1(C)C2CC(=O)CC12       3.28405    1.186170    1.160440   2.7851   82.10 -0.2386 -0.0147  0.2239  1185.3065  0.181879 -387.122116 -387.113241 -387.112296 -387.155323  34.571 -2058.282858 -2071.378344 -2083.232616 -1916.494690
62756    gdb_62757             CC1(C)C2CC(=O)CN12       3.41659    1.208830    1.181660   2.2131   78.66 -0.2242 -0.0225  0.2017  1151.9049  0.169918 -403.159506 -403.150763 -403.149819 -403.192591  33.852 -1933.141248 -1945.430385 -1956.692289 -1797.653898
62757    gdb_62758             CC1(C)C2CC(=O)NC12       3.49692    1.185190    1.155320   3.6954   79.25 -0.2329  0.0309  0.2638  1167.0356  0.171419 -403.191548 -403.182856 -403.181912 -403.224476  33.811 -1953.247892 -1965.569031 -1976.830935 -1817.662022
62758    gdb_62759             CC1(C)C2CC(=O)OC12       3.55182    1.207340    1.176870   4.2131   75.19 -0.2644  0.0113  0.2756  1138.8419  0.158880 -423.066775 -423.058308 -423.057364 -423.099581  32.502 -1887.222650 -1898.796426 -1909.465334 -1758.297788
62759    gdb_62760             CC1(C)C2NC(=O)NC12       3.56615    1.233420    1.188920   3.9697   75.18 -0.2248  0.0550  0.2797  1124.1633  0.160063 -419.248322 -419.239614 -419.238670 -419.281175  33.535 -1840.269916 -1851.691835 -1862.360743 -1711.014358
62760    gdb_62761             CC1(C)C2NC(=O)OC12       3.66935    1.240860    1.199830   4.8385   71.63 -0.2452  0.0499  0.2951  1103.9515  0.147627 -439.124838 -439.116399 -439.115455 -439.157570  32.114 -1775.053534 -1785.755700 -1795.831612 -1652.459610
62761    gdb_62762             CC1(C)C2OC(=N)OC12       3.71711    1.256000    1.217510   4.2206   73.15 -0.2464  0.0543  0.3007  1100.6636  0.147109 -439.090784 -439.082433 -439.081489 -439.123519  31.790 -1753.684342 -1764.441729 -1774.517641 -1631.092301
62762    gdb_62763             CC1(C)C2OC(=O)OC12       3.75829    1.255780    1.215960   5.0577   68.04 -0.2765  0.0384  0.3149  1080.5134  0.135228 -458.999421 -458.991270 -458.990326 -459.032043  30.583 -1708.624176 -1718.618512 -1728.101428 -1592.698791
62763    gdb_62764             CC1(O)C2CC(=N)OC12       3.54448    1.220940    1.188110   2.4306   72.79 -0.2399  0.0240  0.2639  1105.6670  0.147277 -439.087495 -439.079180 -439.078236 -439.120124  32.317 -1751.620465 -1762.400442 -1772.476354 -1628.961908
62764    gdb_62765             CC1(O)C2CC(=O)CC12       3.31832    1.193330    1.167360   2.2957   74.75 -0.2420 -0.0181  0.2239  1133.7435  0.158154 -423.046527 -423.037960 -423.037015 -423.079451  33.433 -1874.516848 -1886.027873 -1896.696153 -1745.666032
62765    gdb_62766             CC1(O)C2CC(=O)NC12       3.54543    1.189530    1.159460   3.3486   71.83 -0.2296  0.0278  0.2574  1116.8680  0.147619 -439.115442 -439.107034 -439.106089 -439.148123  32.701 -1769.157459 -1779.879078 -1789.954362 -1646.531533
62766    gdb_62767             CC1(O)C2CC(=O)OC12       3.60547    1.211250    1.180830   3.2102   67.82 -0.2545  0.0075  0.2620  1089.2411  0.135033 -458.990248 -458.982071 -458.981127 -459.022795  31.394 -1702.868036 -1712.846056 -1722.328972 -1586.895587
62767    gdb_62768             CC1(O)C2NC(=N)OC12       3.64073    1.257600    1.213240   2.9977   69.31 -0.2270  0.0536  0.2806  1070.1516  0.135875 -455.139703 -455.131447 -455.130503 -455.172146  32.036 -1635.777284 -1645.705103 -1655.188019 -1519.379384
62768    gdb_62769             CC1(O)C2NC(=O)NC12       3.61569    1.237040    1.193320   3.5644   67.72 -0.2250  0.0509  0.2759  1074.9592  0.136290 -455.171478 -455.163078 -455.162134 -455.204043  32.399 -1655.716382 -1665.553841 -1675.036757 -1539.395039
62769    gdb_62770             CC1(O)C2NC(=O)OC12       3.72691    1.242980    1.203250   3.8401   64.25 -0.2480  0.0451  0.2931  1055.6785  0.123835 -475.047596 -475.039463 -475.038519 -475.080050  30.976 -1590.250251 -1599.366701 -1608.256621 -1480.596818
62770    gdb_62771             CC1(O)C2OC(=N)OC12       3.77142    1.260930    1.223040   3.3082   65.73 -0.2494  0.0489  0.2983  1051.4499  0.123277 -475.012925 -475.004882 -475.003938 -475.045373  30.647 -1568.493886 -1577.666813 -1586.556733 -1458.836688
62771    gdb_62772             CC1(O)C2OC(=O)OC12       3.81616    1.259700    1.220730   4.4984   60.75 -0.2697  0.0329  0.3027  1031.9211  0.111406 -494.921143 -494.913317 -494.912373 -494.953427  29.438 -1523.170793 -1531.591337 -1539.888261 -1420.148248
62772    gdb_62773             CC1(C)C2C(CN12)C#N       3.92837    1.025360    0.973410   4.4418   80.82 -0.2468  0.0248  0.2717  1279.7409  0.158773 -382.044184 -382.035382 -382.034438 -382.077337  33.413 -1848.847337 -1860.210897 -1870.879805 -1720.036054
62773    gdb_62774             CC1(C)C2CC(C#C)C12       2.80318    1.287580    1.094630   0.7728   88.78 -0.2487  0.0488  0.2975  1212.6298  0.180879 -349.897120 -349.887860 -349.886916 -349.930425  36.298 -2053.771696 -2066.626218 -2078.481118 -1912.301047
62774    gdb_62775             CC1(C)C2CC(C#C)N12       2.78416    1.371990    1.143830   1.5554   85.40 -0.2272  0.0318  0.2590  1159.6008  0.169068 -365.935438 -365.926327 -365.925382 -365.968544  35.545 -1929.212415 -1941.271255 -1952.532532 -1793.994265
62775    gdb_62776             CC1(C)C2CC(C#N)C12       2.81098    1.304810    1.107150   4.1810   83.27 -0.2734  0.0289  0.3023  1179.8235  0.170652 -366.006315 -365.997395 -365.996451 -366.039515  34.195 -1973.688370 -1985.867065 -1997.128969 -1838.529206
62776    gdb_62777             CC1(C)C2CC(C#N)N12       2.79020    1.395240    1.158850   3.9549   79.89 -0.2475  0.0108  0.2583  1126.3977  0.158782 -382.042821 -382.034067 -382.033123 -382.075753  33.475 -1847.992042 -1859.385723 -1870.054631 -1719.042080
62777    gdb_62778             CC1(C)C2NC(C#N)C12       2.94219    1.293020    1.113350   4.8052   79.86 -0.2350  0.0154  0.2504  1160.2036  0.158985 -382.037661 -382.028868 -382.027923 -382.070726  33.662 -1844.754096 -1856.123304 -1866.791584 -1715.887592
62778    gdb_62779             CC1(C)C2OC(C#C)C12       3.00932    1.297650    1.114910   1.7338   81.60 -0.2347  0.0194  0.2541  1164.8299  0.156636 -385.811985 -385.802986 -385.802041 -385.845111  34.739 -1864.015484 -1875.256053 -1885.924334 -1735.547449
62779    gdb_62780             CC1(C)C2OC(C#N)C12       3.01056    1.317680    1.128450   4.3883   76.18 -0.2574 -0.0021  0.2553  1132.0242  0.146304 -401.917645 -401.908988 -401.908044 -401.950617  32.719 -1781.713914 -1792.279911 -1802.355823 -1659.526617
62780    gdb_62781             CC1(O)C2CC(C#C)C12       2.82758    1.304720    1.103540   1.4943   81.33 -0.2433  0.0456  0.2889  1160.1794  0.157092 -385.821001 -385.812019 -385.811075 -385.854048  35.204 -1869.673106 -1880.924342 -1891.593250 -1741.155497
62781    gdb_62782             CC1(O)C2CC(C#N)C12       2.83696    1.322000    1.116500   4.2644   75.93 -0.2608  0.0254  0.2862  1127.7466  0.146886 -401.929643 -401.921027 -401.920083 -401.962527  33.078 -1789.242767 -1799.834491 -1809.910404 -1667.000249
62782    gdb_62783             CC1(O)C2NC(C#N)C12       2.96769    1.307670    1.122020   4.6044   72.44 -0.2329  0.0115  0.2443  1108.9630  0.135187 -417.960400 -417.951884 -417.950940 -417.993223  32.561 -1659.938890 -1669.704185 -1679.187101 -1544.035468
62783    gdb_62784             CC1(O)C2OC(C#C)C12       3.02814    1.314730    1.124180   0.7512   74.12 -0.2300  0.0153  0.2452  1112.7550  0.132823 -421.734764 -421.726032 -421.725088 -421.767669  33.638 -1679.225379 -1688.855760 -1698.338676 -1563.733603
62784    gdb_62785             CC1(O)C2OC(C#N)C12       3.03107    1.335430    1.138250   3.8559   68.81 -0.2506 -0.0066  0.2441  1080.2100  0.122454 -437.839858 -437.831468 -437.830524 -437.872608  31.621 -1596.568639 -1605.524447 -1614.414367 -1487.356972
62785    gdb_62786            CC1(C)C2CC(C)(C)C12       2.75020    1.246670    1.112780   0.1356   93.36 -0.2452  0.0847  0.3298  1289.4343  0.227294 -352.340202 -352.330190 -352.329246 -352.373771  39.942 -2331.124399 -2347.061245 -2361.288129 -2163.077489
62786    gdb_62787            CC1(C)C2CC(C)(O)C12       2.84587    1.274750    1.142550   1.4201   86.38 -0.2462  0.0736  0.3197  1229.9012  0.203624 -388.272469 -388.262708 -388.261764 -388.305824  38.784 -2152.288099 -2166.604717 -2179.645609 -1997.221840
62787    gdb_62788              CC1(C)C2N1CC2(C)C       2.83523    1.265160    1.122970   1.5353   89.73 -0.2208  0.0769  0.2977  1262.1589  0.215663 -368.380154 -368.370191 -368.369247 -368.413825  39.152 -2207.590467 -2222.668881 -2236.302769 -2045.984937
62788    gdb_62789              CC1(C)C2N1CC2(C)O       2.93320    1.294970    1.154070   1.7115   82.79 -0.2259  0.0640  0.2899  1201.6836  0.192013 -404.311983 -404.302329 -404.301385 -404.345301  37.954 -2028.479318 -2041.973899 -2054.421795 -1879.767215
62789    gdb_62790            CC1(C)C2OC(C)(C)C12       2.91491    1.290570    1.129900   1.5046   86.20 -0.2274  0.0890  0.3165  1234.7072  0.203030 -388.265060 -388.255226 -388.254282 -388.298557  38.606 -2147.638885 -2161.909695 -2174.950587 -1992.661732
62790    gdb_62791            CC1(O)C2CC(C)(C)C12       2.79800    1.251280    1.119790   1.2928   86.01 -0.2393  0.0785  0.3178  1239.2233  0.203548 -388.264605 -388.254867 -388.253923 -388.297919  38.846 -2147.353368 -2161.684419 -2174.725311 -1992.261381
62791    gdb_62792            CC1(O)C2CC(C)(O)C12       2.89292    1.282970    1.151020   2.1293   78.99 -0.2385  0.0706  0.3091  1178.5664  0.179784 -424.196740 -424.187217 -424.186272 -424.229884  37.748 -1968.434237 -1981.122469 -1992.976742 -1826.350512
62792    gdb_62793            CC1(O)C2OC(C)(C)C12       2.96260    1.295970    1.137910   0.3590   78.79 -0.2228  0.0731  0.2959  1184.2397  0.179209 -424.188430 -424.178856 -424.177912 -424.221707  37.526 -1963.219637 -1975.875866 -1987.730766 -1821.219371
62793    gdb_62794             CC1(C)C2CC(C2)C1=O       2.23560    1.756400    1.525380   2.9019   81.68 -0.2280 -0.0036  0.2244  1026.1857  0.183287 -387.106648 -387.098254 -387.097310 -387.139041  33.423 -2048.576549 -2061.973866 -2073.828766 -1906.277588
62794    gdb_62795             CC1(C)C2CC(O2)C1=O       2.26020    1.789800    1.553170   2.7411   74.37 -0.2282 -0.0185  0.2097   985.9269  0.158719 -423.023875 -423.015588 -423.014644 -423.056230  32.268 -1860.302514 -1871.989241 -1882.658149 -1731.094646
62795    gdb_62796             CC1(C)N2CC(C2)C1=O       2.23666    1.837460    1.558290   1.7633   78.11 -0.2154 -0.0106  0.2047   993.4329  0.171499 -403.132846 -403.124486 -403.123542 -403.165472  32.676 -1916.411858 -1928.941331 -1940.203235 -1780.636481
62796    gdb_62797             CC1(O)C2CC(C2)C1=O       2.28311    1.807960    1.553620   2.1506   74.70 -0.2305 -0.0129  0.2176   976.5806  0.159670 -423.035397 -423.027333 -423.026389 -423.067441  32.176 -1867.532672 -1879.359335 -1890.028243 -1738.129649
62797    gdb_62798             CC1(O)C2CC(O2)C1=O       2.30204    1.840540    1.580460   1.4171   67.48 -0.2326 -0.0275  0.2051   937.7523  0.135072 -458.950819 -458.942814 -458.941870 -458.982933  31.061 -1678.125983 -1688.211936 -1697.694852 -1561.881824
62798    gdb_62799             CC1(C)C2C(CN12)C=O       3.80623    0.963100    0.937250   2.4733   80.90 -0.2402 -0.0267  0.2135  1343.8794  0.169262 -403.115122 -403.106020 -403.105076 -403.148905  34.220 -1905.289889 -1917.353750 -1928.615654 -1770.240540
62799    gdb_62800             CC1(C)C2CC(C=O)C12       2.52699    1.409110    1.154150   2.5464   82.87 -0.2398 -0.0195  0.2203  1168.3421  0.180755 -387.073973 -387.064742 -387.063798 -387.107717  35.026 -2028.072692 -2040.944785 -2052.799685 -1886.621496
62800    gdb_62801             CC1(C)C2CC(C=O)N12       2.51956    1.506110    1.204650   3.1058   79.47 -0.2317 -0.0260  0.2058  1118.0767  0.168975 -403.111783 -403.102761 -403.101816 -403.145095  34.266 -1903.194636 -1915.308698 -1926.569974 -1767.849730
62801    gdb_62802             CC1(C)C2CN(C=O)C12       3.40887    1.138940    1.050540   4.1915   81.53 -0.2307  0.0257  0.2564  1229.2613  0.170010 -403.141331 -403.132311 -403.131367 -403.174998  33.968 -1921.736272 -1933.851589 -1945.113493 -1786.614132
62802    gdb_62803             CC1(C)C2OC(C=O)C12       3.03964    1.302910    1.132130   3.7114   76.29 -0.2444 -0.0276  0.2167  1147.3126  0.156588 -422.989040 -422.980145 -422.979201 -423.022306  33.502 -1838.443238 -1849.748440 -1860.417348 -1709.807030
62803    gdb_62804             CC1(O)C2CC(C=O)C12       2.56107    1.427460    1.161530   3.2466   75.66 -0.2414 -0.0225  0.2189  1117.9469  0.156950 -422.997484 -422.988519 -422.987574 -423.030954  33.963 -1843.741924 -1855.003200 -1865.671481 -1715.233728
62804    gdb_62805             CC1(O)C2CN(C=O)C12       3.46088    1.146730    1.053450   3.3112   74.00 -0.2296  0.0210  0.2506  1176.7825  0.146218 -439.064291 -439.055566 -439.054622 -439.097677  32.849 -1737.059746 -1747.582445 -1757.658357 -1614.876214
62805    gdb_62806             CC1(O)C2OC(C=O)C12       3.04328    1.327570    1.146900   2.5462   68.93 -0.2391 -0.0314  0.2076  1091.2538  0.132801 -458.911899 -458.903290 -458.902346 -458.944911  32.377 -1653.703333 -1663.410270 -1672.893186 -1538.022676
62806    gdb_62807             CC1(C)C2CC1(C2)C#C       2.20408    1.522190    1.326140   0.6459   90.25 -0.2526  0.0451  0.2977  1124.7647  0.181164 -349.875385 -349.866180 -349.865236 -349.909082  35.980 -2040.132788 -2053.021823 -2064.876723 -1898.908122
62807    gdb_62808             CC1(C)C2CC1(C2)C#N       2.21081    1.526730    1.333250   4.2304   84.46 -0.2972  0.0252  0.3224  1099.9711  0.171146 -365.982742 -365.973996 -365.973052 -366.015915  33.804 -1958.896100 -1971.183982 -1982.445886 -1823.719994
62808    gdb_62809             CC1(C)C2CC1(N2)C#N       2.23668    1.533940    1.343230   4.4975   80.84 -0.2571  0.0097  0.2667  1079.3990  0.159180 -382.014909 -382.006151 -382.005207 -382.048240  33.345 -1830.477011 -1841.868182 -1852.537090 -1701.777425
62809    gdb_62810             CC1(C)C2CC1(O2)C#C       2.28082    1.529880    1.353440   1.9465   82.86 -0.2393  0.0150  0.2543  1083.5144  0.156322 -385.791016 -385.782048 -385.781104 -385.824109  34.962 -1850.857248 -1862.117270 -1872.786178 -1722.368505
62810    gdb_62811             CC1(C)C2CC1(O2)C#N       2.28858    1.534750    1.360800   4.5396   77.18 -0.2625 -0.0065  0.2560  1059.2997  0.145988 -401.894642 -401.886026 -401.885082 -401.927558  32.936 -1767.279325 -1777.871049 -1787.946961 -1645.056887
62811    gdb_62812             CC1(C)N2CC1(C2)C#C       2.30889    1.489150    1.319080   1.2570   86.09 -0.2355  0.0367  0.2722  1109.7231  0.169488 -365.899915 -365.890747 -365.889802 -365.933757  35.207 -1906.921412 -1918.944485 -1930.205761 -1772.165110
62812    gdb_62813             CC1(C)N2CC1(C2)C#N       2.31169    1.494720    1.325770   2.5220   80.52 -0.2536  0.0162  0.2699  1084.8158  0.159240 -382.006224 -381.997440 -381.996496 -382.039723  33.173 -1825.027095 -1836.401951 -1847.070859 -1696.432931
62813    gdb_62814             CC1(N)C2CC1(N2)C#N       2.28375    1.553500    1.366160   5.1513   77.26 -0.2533  0.0123  0.2656  1047.9320  0.148702 -398.065934 -398.057485 -398.056541 -398.098651  32.669 -1713.891486 -1724.587377 -1734.663289 -1591.183984
62814    gdb_62815             CC1(N)C2CC1(O2)C#N       2.33639    1.550990    1.367640   5.3011   74.01 -0.2486 -0.0063  0.2422  1032.9603  0.135291 -417.943400 -417.935045 -417.934101 -417.975956  32.413 -1649.271237 -1659.137561 -1668.620477 -1533.200270
62815    gdb_62816             CC1(O)C2CC1(C2)C#C       2.28409    1.545340    1.347030   1.8380   83.20 -0.2486  0.0466  0.2952  1075.3894  0.157550 -385.807990 -385.799198 -385.798253 -385.840792  34.819 -1861.508586 -1872.879049 -1883.547330 -1732.837238
62816    gdb_62817             CC1(O)C2CC1(C2)C#N       2.29492    1.542810    1.348980   3.5771   77.57 -0.2741  0.0217  0.2958  1051.7977  0.147590 -401.916881 -401.908571 -401.907627 -401.949373  32.524 -1781.234497 -1792.018239 -1802.094151 -1658.745995
62817    gdb_62818             CC1(O)C2CC1(N2)C#C       2.31079    1.547650    1.354020   2.5340   79.47 -0.2366  0.0284  0.2650  1055.4670  0.146184 -401.843720 -401.835066 -401.834122 -401.876462  34.049 -1735.325311 -1745.893190 -1755.969102 -1612.993687
62818    gdb_62819             CC1(O)C2CC1(N2)C#N       2.32035    1.551490    1.360610   4.1947   73.92 -0.2581  0.0082  0.2663  1031.3737  0.135960 -417.949159 -417.940901 -417.939957 -417.981653  31.929 -1652.885061 -1662.812254 -1672.295170 -1536.775189
62819    gdb_62820             CC1(O)C2CC1(O2)C#C       2.37047    1.541700    1.359710   1.7895   76.02 -0.2495  0.0074  0.2569  1039.3059  0.133262 -421.725719 -421.717304 -421.716360 -421.758310  33.112 -1673.549560 -1683.378861 -1692.861777 -1557.860746
62820    gdb_62821             CC1(O)C2CC1(O2)C#N       2.38189    1.544290    1.365510   4.3816   70.43 -0.2769 -0.0143  0.2626  1015.7957  0.122922 -437.828390 -437.820338 -437.819394 -437.860774  31.075 -1589.372365 -1598.540272 -1607.430192 -1479.931031
62821    gdb_62822             CC1(C)C2CC1(C2)C=O       2.27536    1.437240    1.302260   2.8562   84.08 -0.2419 -0.0273  0.2145  1132.6893  0.181118 -387.049190 -387.039972 -387.039028 -387.083345  34.828 -2012.521137 -2025.401387 -2037.256287 -1871.327847
62822    gdb_62823             CC1(C)C2CC1(O2)C=O       2.15662    1.583950    1.379560   2.2360   76.45 -0.2500 -0.0414  0.2086  1067.2020  0.155998 -422.966554 -422.957395 -422.956451 -423.000881  33.973 -1824.333070 -1835.472610 -1846.141518 -1696.362650
62823    gdb_62824             CC1(C)N2CC1(C2)C=O       2.37289    1.418300    1.300530   1.9558   80.08 -0.2230 -0.0363  0.1867  1114.7273  0.169324 -403.072482 -403.063254 -403.062309 -403.106999  34.159 -1878.532905 -1890.517700 -1901.778976 -1743.944147
62824    gdb_62825             CC1(O)C2CC1(C2)C=O       2.34648    1.459420    1.323570   3.4490   76.88 -0.2395 -0.0263  0.2132  1081.5834  0.157483 -422.982857 -422.973985 -422.973041 -423.016422  33.669 -1834.563350 -1845.882984 -1856.551892 -1706.114767
62825    gdb_62826             CC1(O)C2CC1(N2)C=O       2.13828    1.708370    1.405480   1.4708   72.63 -0.2492 -0.0425  0.2067  1020.5457  0.146299 -439.019234 -439.010544 -439.009600 -439.052754  32.798 -1708.786073 -1719.330734 -1729.406646 -1586.686627
62826    gdb_62827             CC1(O)C2CC1(O2)C=O       2.29505    1.541220    1.366100   2.2796   69.92 -0.2534 -0.0452  0.2082  1032.1735  0.132999 -458.900878 -458.892342 -458.891398 -458.934219  32.110 -1646.787556 -1656.540301 -1666.023217 -1531.313350
62827    gdb_62828              CC1(C)C2CC11CCC21       2.45161    1.742790    1.447820   0.2206   90.89 -0.2275  0.0820  0.3095  1060.3504  0.206140 -351.033010 -351.024760 -351.023816 -351.064887  34.725 -2138.701274 -2153.966686 -2167.007578 -1982.963581
62828    gdb_62829              CC1(C)C2CC11CCN21       2.50491    1.764670    1.459850   1.3016   87.65 -0.2018  0.0803  0.2822  1037.2619  0.193767 -367.071245 -367.063017 -367.062073 -367.103128  34.342 -2014.089909 -2028.479946 -2040.927842 -1864.733355
62829    gdb_62830              CC1(C)C2CC11COC21       2.54322    1.818320    1.465590   1.7084   83.24 -0.2378  0.0547  0.2925  1006.8290  0.181708 -386.949614 -386.941457 -386.940513 -386.981592  33.338 -1950.036301 -1963.582338 -1975.437238 -1807.476924
62830    gdb_62831              CC1(C)C2CC11OCC21       2.50936    1.785620    1.479610   1.6003   82.90 -0.2397  0.0617  0.3014  1012.3405  0.182055 -386.945517 -386.937462 -386.936518 -386.977309  33.334 -1947.465396 -1961.075439 -1972.930339 -1804.789303
62831    gdb_62832              CC1(C)C2NC11COC21       2.57354    1.814270    1.467620   0.6522   80.18 -0.2304  0.0354  0.2658   989.8340  0.169642 -402.979153 -402.971012 -402.970068 -403.011051  33.050 -1819.968118 -1832.635014 -1843.896918 -1683.735914
62832    gdb_62833              CC1(C)C2OC11CCC21       2.50952    1.755840    1.459300   2.0622   83.29 -0.2230  0.0586  0.2816  1023.7053  0.180968 -386.942848 -386.934576 -386.933632 -386.974734  34.169 -1945.790575 -1959.264448 -1971.119348 -1803.173467
62833    gdb_62834              CC1(C)C2OC11CNC21       2.57650    1.788820    1.463440   1.5693   80.08 -0.2243  0.0380  0.2622   997.3167  0.169207 -402.975768 -402.967518 -402.966574 -403.007722  33.582 -1817.844000 -1830.442498 -1841.704402 -1681.646936
62834    gdb_62835              CC1(C)C2OC11COC21       2.59703    1.818490    1.469580   0.8714   76.00 -0.2422  0.0227  0.2649   974.7290  0.156442 -422.852165 -422.843991 -422.843047 -422.884106  32.824 -1752.552943 -1764.310579 -1774.979488 -1623.085286
62835    gdb_62836              CC1(C)N2CC11CCC21       2.52478    1.749710    1.472520   1.8173   87.33 -0.2036  0.0532  0.2569  1034.7758  0.194198 -367.053399 -367.045214 -367.044270 -367.085186  34.290 -2002.891384 -2017.308403 -2029.756299 -1853.474588
62836    gdb_62837              CC1(C)N2CC11OCC21       2.57987    1.788350    1.498010   0.2820   79.69 -0.2232  0.0284  0.2516   989.2230  0.169827 -402.967257 -402.959188 -402.958243 -402.999055  33.044 -1812.503271 -1825.215348 -1836.476625 -1676.208316
62837    gdb_62838              CC1(O)C2CC11CCC21       2.54632    1.800570    1.479930   1.2652   84.08 -0.2244  0.0751  0.2994  1007.4490  0.182133 -386.968582 -386.960410 -386.959466 -387.000446  33.813 -1961.938891 -1975.475516 -1987.330416 -1819.307978
62838    gdb_62839              CC1(O)C2CC11CCN21       2.59992    1.827320    1.491070   2.1436   80.94 -0.2017  0.0694  0.2711   984.3614  0.169703 -403.006731 -402.998561 -402.997617 -403.038635  33.435 -1837.273561 -1849.922260 -1861.184164 -1701.045122
62839    gdb_62840              CC1(O)C2CC11COC21       2.62687    1.882920    1.505540   2.4684   75.74 -0.2356  0.0445  0.2801   952.1619  0.158801 -422.889345 -422.881808 -422.880864 -422.920715  31.412 -1775.883728 -1788.041087 -1798.709995 -1646.057763
62840    gdb_62841              CC1(O)C2CC11OCC21       2.60041    1.839090    1.514310   2.6152   76.10 -0.2356  0.0638  0.2994   961.1357  0.158042 -422.878811 -422.870841 -422.869897 -422.910581  32.398 -1769.273548 -1781.159196 -1791.828104 -1639.698587
62841    gdb_62842              CC1(O)C2NC11CNC21       2.64958    1.818540    1.488480   0.7932   77.62 -0.2085  0.0525  0.2610   965.6764  0.158348 -419.027556 -419.019445 -419.018500 -419.059407  32.885 -1701.737265 -1713.533806 -1724.202087 -1571.852942
62842    gdb_62843              CC1(O)C2NC11COC21       2.67572    1.855000    1.497300   1.5256   73.44 -0.2288  0.0393  0.2681   941.7774  0.145747 -438.906254 -438.898277 -438.897333 -438.938013  31.998 -1637.890106 -1648.882181 -1658.958093 -1514.685617
62843    gdb_62844              CC1(O)C2OC11CCC21       2.60082    1.807590    1.492590   1.7195   76.52 -0.2236  0.0573  0.2809   971.6490  0.156946 -422.876422 -422.868191 -422.867247 -422.908418  33.223 -1767.774429 -1779.496297 -1790.165205 -1638.341285
62844    gdb_62845              CC1(O)C2OC11CNC21       2.67771    1.817300    1.489170   0.5536   73.47 -0.2189  0.0373  0.2562   951.1833  0.145176 -438.901652 -438.893524 -438.892580 -438.933541  32.599 -1635.002310 -1645.899631 -1655.975543 -1511.879397
62845    gdb_62846              CC1(O)C2OC11COC21       2.69911    1.854070    1.497730   1.9207   69.40 -0.2408  0.0225  0.2632   927.7609  0.132467 -458.778523 -458.770510 -458.769566 -458.810333  31.778 -1570.008693 -1580.089625 -1589.572541 -1453.573770
62846    gdb_62847             CC1(C)C2CC(=O)C1O2       2.73461    1.552270    1.360960   3.0730   74.72 -0.2309 -0.0179  0.2130  1032.6665  0.158532 -423.024479 -423.016302 -423.015357 -423.056699  32.332 -1860.681529 -1872.437283 -1883.105563 -1731.388947
62847    gdb_62848             CC1(C)C2CC1C(=N)O2       2.81696    1.577440    1.364240   3.0868   80.08 -0.2518  0.0323  0.2841  1040.8934  0.171708 -403.146822 -403.138652 -403.137708 -403.178995  32.713 -1925.181924 -1937.830623 -1949.092527 -1789.122285
62848    gdb_62849             CC1(C)C2CC1C(=O)C2       2.66891    1.535970    1.350140   3.1181   82.06 -0.2298 -0.0032  0.2266  1068.0999  0.183054 -387.104669 -387.096364 -387.095420 -387.136934  33.549 -2047.334709 -2060.787874 -2072.642774 -1904.955427
62849    gdb_62850             CC1(C)C2CC1C(=O)N2       2.73420    1.584230    1.356340   3.8166   78.46 -0.2339  0.0224  0.2563  1039.7486  0.171798 -403.163752 -403.155485 -403.154541 -403.195966  33.130 -1935.805652 -1948.393482 -1959.655386 -1799.771741
62850    gdb_62851             CC1(C)C2CC1C(=O)O2       2.83107    1.583900    1.364820   4.4051   74.69 -0.2593  0.0146  0.2738  1020.9368  0.159590 -423.048505 -423.040493 -423.039549 -423.080590  31.729 -1875.758060 -1887.617353 -1898.286261 -1746.380765
62851    gdb_62852               CC1(C)C2CN1CC2=O       2.77223    1.564830    1.379320   2.1948   78.33 -0.2149 -0.0108  0.2041  1034.6757  0.171390 -403.131694 -403.123503 -403.122559 -403.163931  32.738 -1915.688968 -1928.324489 -1939.586393 -1779.669490
62852    gdb_62853             CC1(O)C2CC(=O)C1N2       2.75185    1.564000    1.364950   3.3139   71.35 -0.2294 -0.0134  0.2160  1001.9132  0.147912 -439.069355 -439.061445 -439.060501 -439.101255  31.735 -1740.237452 -1751.271570 -1761.347482 -1617.121441
62853    gdb_62854             CC1(O)C2CC(=O)C1O2       2.78876    1.570120    1.369630   2.8642   67.88 -0.2323 -0.0221  0.2102   986.2575  0.134593 -458.947477 -458.939523 -458.938579 -458.979494  31.293 -1676.028848 -1686.146803 -1695.629719 -1559.723820
62854    gdb_62855             CC1(O)C2CC1C(=N)O2       2.92084    1.590990    1.394310   2.8210   72.93 -0.2540  0.0220  0.2761   993.3449  0.148223 -439.079296 -439.071536 -439.070592 -439.111039  31.345 -1746.475519 -1757.603763 -1767.679675 -1623.260989
62855    gdb_62856             CC1(O)C2CC1C(=O)C2       2.76376    1.557120    1.389600   3.5575   75.05 -0.2278  0.0007  0.2285  1017.9021  0.159256 -423.038137 -423.030074 -423.029130 -423.070135  32.460 -1869.252047 -1881.079337 -1891.748245 -1739.820158
62856    gdb_62857             CC1(O)C2CC1C(=O)N2       2.82189    1.613540    1.398070   4.1529   71.50 -0.2329  0.0225  0.2554   989.0038  0.148185 -439.095514 -439.087554 -439.086610 -439.127392  31.848 -1756.652460 -1767.655202 -1777.731114 -1633.522644
62857    gdb_62858             CC1(O)C2CC1C(=O)O2       2.93213    1.599340    1.396920   3.9822   67.58 -0.2636  0.0037  0.2673   973.0186  0.136173 -458.980805 -458.973242 -458.972298 -459.012433  30.273 -1696.942468 -1707.305779 -1716.788695 -1580.393339
62858    gdb_62859              CC1(C)C2CC1C1CC21       2.68827    1.766040    1.383590   0.1436   88.45 -0.2460  0.0975  0.3435  1051.6128  0.208140 -351.102454 -351.094563 -351.093619 -351.134192  33.647 -2182.278009 -2197.768696 -2210.809588 -2026.453092
62859    gdb_62860              CC1(C)C2CC1C1OC21       2.70907    1.862890    1.441890   1.7991   80.67 -0.2468  0.0904  0.3372   991.2923  0.183341 -387.034261 -387.026481 -387.025537 -387.065982  32.302 -2003.153055 -2016.935663 -2028.790563 -1860.432408
62860    gdb_62861              CC1(C)C2CC1N1CC21       2.73638    1.795730    1.404590   1.4999   85.20 -0.2203  0.0944  0.3147  1024.2474  0.196238 -367.139846 -367.132049 -367.131105 -367.171505  32.873 -2057.137654 -2071.798147 -2084.246043 -1907.640538
62861    gdb_62862              CC1(C)C2OC1C1CC21       2.75656    1.797040    1.396030   1.6156   80.65 -0.2379  0.0819  0.3197  1013.2365  0.183602 -387.027922 -387.020173 -387.019229 -387.059487  32.507 -1999.175276 -2012.977336 -2024.832236 -1856.356737
62862    gdb_62863              CC1(C)C2OC1C1NC21       2.76601    1.860500    1.431340   1.5037   77.23 -0.2317  0.0754  0.3072   979.2653  0.171519 -403.070793 -403.063039 -403.062094 -403.102493  31.911 -1877.473043 -1890.382785 -1901.644062 -1741.116592
62863    gdb_62864              CC1(C)C2OC1C1OC21       2.77514    1.894350    1.452390   0.1563   72.97 -0.2403  0.0653  0.3056   954.3921  0.158736 -422.955089 -422.947418 -422.946473 -422.986777  31.169 -1817.138680 -1829.211953 -1839.880233 -1687.512263
62864    gdb_62865              CC1(O)C2CC1C1CC21       2.79058    1.803930    1.427400   1.4900   81.70 -0.2401  0.0752  0.3153   998.2125  0.183996 -387.042711 -387.034957 -387.034013 -387.074164  32.741 -2008.455506 -2022.254429 -2034.109329 -1865.566687
62865    gdb_62866              CC1(O)C2CC1C1NC21       2.81165    1.860880    1.462000   3.3382   77.66 -0.2333  0.0729  0.3061   963.3754  0.173086 -403.095296 -403.088072 -403.087128 -403.126382  30.930 -1892.848896 -1906.091218 -1917.353122 -1756.107154
62866    gdb_62867              CC1(O)C2CC1C1OC21       2.82655    1.877970    1.475180   2.9062   73.36 -0.2464  0.0762  0.3226   942.9024  0.160367 -422.977726 -422.970540 -422.969596 -423.008815  30.411 -1831.343601 -1843.721216 -1854.390124 -1701.341306
62867    gdb_62868              CC1(O)C2CC1N1CC21       2.84532    1.831850    1.445660   2.1980   78.37 -0.2141  0.0693  0.2835   971.9535  0.172180 -403.079778 -403.072118 -403.071174 -403.111210  31.938 -1883.111211 -1896.079939 -1907.341843 -1746.586588
62868    gdb_62869              CC1(O)C2NC1C1NC21       2.85631    1.874660    1.467060   4.0557   74.25 -0.2398  0.0645  0.3044   943.6117  0.161506 -419.134972 -419.127865 -419.126921 -419.165911  30.269 -1769.141771 -1781.568332 -1792.237240 -1638.685160
62869    gdb_62870              CC1(O)C2NC1C1OC21       2.86983    1.891650    1.479660   2.9243   69.94 -0.2422  0.0571  0.2993   923.4282  0.148780 -439.015927 -439.008868 -439.007924 -439.046844  29.756 -1706.710901 -1718.279029 -1728.354941 -1582.978049
62870    gdb_62871              CC1(O)C2OC1C1CC21       2.86488    1.832340    1.437690   1.5416   73.99 -0.2428  0.0700  0.3128   960.9032  0.159545 -422.966683 -422.959028 -422.958084 -422.998137  31.576 -1824.414019 -1836.497332 -1847.166240 -1694.640765
62871    gdb_62872              CC1(O)C2OC1C1NC21       2.88523    1.889740    1.471850   3.0027   70.11 -0.2415  0.0621  0.3036   926.8501  0.148608 -439.016358 -439.009310 -439.008365 -439.047265  29.723 -1706.981357 -1718.556388 -1728.631673 -1583.242230
62872    gdb_62873              CC1(O)C2OC1C1OC21       2.89828    1.906430    1.484150   1.5753   65.91 -0.2497  0.0528  0.3025   907.0260  0.135871 -458.896384 -458.889389 -458.888445 -458.927266  29.187 -1643.967531 -1654.687267 -1664.170183 -1526.950280
62873    gdb_62874              CC1(C)C2CC1C2(C)C       2.64058    1.498940    1.110630   0.1005   93.69 -0.2731  0.0957  0.3688  1230.8746  0.228323 -352.289541 -352.279902 -352.278958 -352.322871  39.044 -2299.334166 -2315.505072 -2329.731957 -2131.137281
62874    gdb_62875              CC1(C)C2CC1C2(C)O       2.68664    1.525790    1.126390   1.4180   86.24 -0.2521  0.0815  0.3336  1175.5532  0.204256 -388.225540 -388.215974 -388.215030 -388.259004  38.116 -2122.839729 -2137.278711 -2150.319603 -1967.841869
62875    gdb_62876              CC1(C)C2OC1C2(C)C       2.66506    1.538700    1.120840   1.8223   86.26 -0.2344  0.0798  0.3142  1190.9102  0.203080 -388.218345 -388.208647 -388.207702 -388.251891  38.219 -2118.324802 -2132.680953 -2145.721217 -1963.378397
62876    gdb_62877              CC1(C)C2OC1C2(C)O       2.72393    1.559100    1.135910   2.0071   78.64 -0.2496  0.0694  0.3190  1136.6200  0.179907 -424.155298 -424.146013 -424.145069 -424.188860  36.388 -1942.429009 -1955.266588 -1967.121488 -1800.607583
62877    gdb_62878              CC1(O)C2CC1C2(C)O       2.79937    1.547860    1.151080   1.9255   79.53 -0.2481  0.0733  0.3214  1122.2247  0.180337 -424.166828 -424.157510 -424.156565 -424.199835  37.153 -1949.664188 -1962.481059 -1974.335332 -1807.494494
62878    gdb_62879              CC1(O)C2NC1C2(C)O       2.81813    1.565700    1.156000   1.3841   76.05 -0.2307  0.0742  0.3050  1101.6543  0.168927 -440.207653 -440.198472 -440.197528 -440.240493  36.401 -1826.678071 -1838.691731 -1849.953635 -1690.780957
62879    gdb_62880              CC1(O)C2OC1C2(C)O       2.83408    1.578310    1.159380   2.7007   72.02 -0.2498  0.0572  0.3070  1084.4508  0.156130 -460.091976 -460.083025 -460.082081 -460.124713  35.415 -1766.360651 -1777.630086 -1788.298994 -1637.136468
62880    gdb_62881              CC1(C)C2CC1C21CC1       3.01007    1.467080    1.148970   0.0735   90.98 -0.2616  0.0980  0.3596  1169.9771  0.205313 -351.084402 -351.075593 -351.074649 -351.117112  35.785 -2170.950217 -2185.864851 -2198.905743 -2015.735238
62881    gdb_62882              CC1(C)C2CC1C21CO1       3.11061    1.472370    1.160480   1.8452   82.94 -0.2529  0.0835  0.3365  1123.4227  0.181494 -387.012680 -387.004156 -387.003212 -387.045154  34.122 -1989.610783 -2002.926524 -2014.781424 -1847.362651
62882    gdb_62883              CC1(C)C2NC1C21CO1       3.16629    1.471270    1.159530   2.0693   79.67 -0.2362  0.0769  0.3131  1107.6221  0.170004 -403.049672 -403.041270 -403.040326 -403.081983  33.428 -1864.219425 -1876.722542 -1887.984446 -1728.246382
62883    gdb_62884              CC1(C)C2OC1C21CC1       3.07401    1.473270    1.148750   1.8246   83.66 -0.2318  0.0834  0.3152  1139.7138  0.180637 -387.000347 -386.991678 -386.990734 -387.032862  34.747 -1981.871715 -1995.096467 -2006.951367 -1839.649310
62884    gdb_62885              CC1(C)C2OC1C21CN1       3.12480    1.479160    1.155960   2.6774   79.80 -0.2353  0.0770  0.3124  1113.6427  0.169388 -403.042015 -403.033512 -403.032567 -403.074415  33.839 -1859.414589 -1871.854327 -1883.115603 -1723.497394
62885    gdb_62886              CC1(C)C2OC1C21CO1       3.16999    1.479650    1.159650   3.2566   75.80 -0.2437  0.0702  0.3138  1094.1965  0.156731 -422.924695 -422.916310 -422.915365 -422.957031  33.046 -1798.066171 -1809.691403 -1820.359683 -1668.846380
62886    gdb_62887              CC1(O)C2CC1C21CC1       3.10781    1.500480    1.177420   1.4966   83.46 -0.2450  0.0896  0.3347  1113.5353  0.181876 -387.019720 -387.011316 -387.010372 -387.051933  34.460 -1994.028447 -2007.419489 -2019.274389 -1851.616534
62887    gdb_62888              CC1(O)C2CC1C21CN1       3.15976    1.509880    1.188490   2.7603   79.91 -0.2322  0.0738  0.3061  1087.9068  0.170502 -403.059786 -403.051462 -403.050518 -403.091901  33.729 -1870.566051 -1883.118113 -1894.380018 -1734.470017
62888    gdb_62889              CC1(O)C2CC1C21CO1       3.21129    1.508040    1.191620   2.6853   75.87 -0.2497  0.0711  0.3207  1068.6720  0.157862 -422.944739 -422.936534 -422.935590 -422.976785  32.958 -1810.643962 -1822.382145 -1833.051053 -1681.242193
62889    gdb_62890              CC1(O)C2NC1C21CN1       3.21537    1.506350    1.185370   2.2871   76.54 -0.2277  0.0704  0.2981  1072.9168  0.159024 -419.095955 -419.087710 -419.086766 -419.128043  33.045 -1744.658253 -1756.370708 -1767.039616 -1614.922649
62890    gdb_62891              CC1(O)C2NC1C21CO1       3.27232    1.503050    1.188100   2.1850   72.59 -0.2388  0.0685  0.3073  1054.1680  0.146383 -438.980331 -438.972210 -438.971265 -439.012346  32.265 -1684.374091 -1695.275804 -1705.351089 -1561.330243
62891    gdb_62892              CC1(O)C2OC1C21CC1       3.17556    1.505320    1.177160   1.7819   76.69 -0.2328  0.0690  0.3018  1085.8656  0.156937 -422.930503 -422.922069 -422.921125 -422.962798  33.607 -1801.710743 -1813.305227 -1823.974135 -1672.465225
62892    gdb_62893              CC1(O)C2OC1C21CN1       3.22728    1.510630    1.183870   2.5175   72.83 -0.2350  0.0635  0.2985  1060.3189  0.145748 -438.972015 -438.963768 -438.962823 -439.004170  32.668 -1679.155726 -1689.978373 -1700.053658 -1556.199730
62893    gdb_62894              CC1(O)C2OC1C21CO1       3.27331    1.510820    1.187300   3.4979   68.83 -0.2457  0.0575  0.3033  1041.1533  0.133112 -458.854812 -458.846694 -458.845750 -458.886886  31.863 -1617.880727 -1627.895770 -1637.378686 -1501.611467
62894    gdb_62895               C#CC1C2CC1C2(C)C       3.87912    1.131030    0.987630   0.8846   90.57 -0.2508  0.0475  0.2983  1269.1895  0.181228 -349.868663 -349.859611 -349.858667 -349.901895  35.743 -2035.914672 -2048.899716 -2060.754616 -1894.398215
62895    gdb_62896               N#CC1C2CC1C2(C)C       3.88047    1.139040    0.994060   4.4840   84.68 -0.3010  0.0277  0.3288  1237.0849  0.171056 -365.977655 -365.968972 -365.968028 -366.010724  33.593 -1955.703962 -1968.031376 -1979.293280 -1820.462595
62896    gdb_62897               CC1(C)C2CN1C2C#C       2.97026    1.450480    1.113100   1.6419   87.01 -0.2276  0.0251  0.2526  1142.0651  0.169417 -365.887165 -365.878197 -365.877252 -365.920494  34.969 -1898.920673 -1911.069247 -1922.330523 -1763.842458
62897    gdb_62898               CC1(C)C2CN1C2C#N       2.96241    1.480640    1.129800   4.3572   80.97 -0.2484  0.0043  0.2527  1106.9856  0.159093 -381.994538 -381.985909 -381.984965 -382.027799  32.916 -1817.694025 -1829.166145 -1839.835053 -1688.950514
62898    gdb_62899               N#CC1C2NC1C2(C)C       3.95851    1.142860    0.996170   5.9730   81.39 -0.2534  0.0286  0.2820  1220.6707  0.159381 -382.010821 -382.002223 -382.001279 -382.043748  32.998 -1827.911754 -1839.403327 -1850.072235 -1698.958655
62899    gdb_62900               C#CC1C2OC1C2(C)C       4.00566    1.149370    0.999610   2.1001   83.20 -0.2433  0.0403  0.2836  1229.9387  0.156277 -385.784945 -385.776036 -385.775091 -385.817926  34.726 -1847.047641 -1858.344686 -1869.012966 -1718.488617
62900    gdb_62901               N#CC1C2OC1C2(C)C       4.01467    1.157520    1.006620   5.3230   77.50 -0.2636  0.0190  0.2826  1197.9773  0.146049 -401.892726 -401.884185 -401.883241 -401.925517  32.613 -1766.077017 -1776.715805 -1786.791717 -1643.776141
62901    gdb_62902               CC1(O)C2CC1C2C#C       2.91922    1.500200    1.131020   1.4531   83.02 -0.2482  0.0315  0.2797  1109.1466  0.157663 -385.803321 -385.794787 -385.793843 -385.835848  34.246 -1858.578747 -1870.111107 -1880.780015 -1729.734834
62902    gdb_62903               CC1(O)C2CC1C2C#N       2.98212    1.499020    1.142460   5.1902   77.40 -0.2707  0.0317  0.3024  1083.0852  0.147268 -401.908442 -401.900155 -401.899211 -401.940832  32.382 -1775.938949 -1786.737124 -1796.813036 -1653.386441
62903    gdb_62904               CC1(O)C2NC1C2C#C       3.04266    1.462430    1.121350   0.9682   79.64 -0.2359  0.0432  0.2791  1101.7476  0.145766 -401.834163 -401.825571 -401.824627 -401.866721  33.880 -1729.328208 -1739.934992 -1750.010904 -1606.881122
62904    gdb_62905               CC1(O)C2NC1C2C#N       3.05025    1.486600    1.136980   3.8423   74.03 -0.2598  0.0228  0.2826  1067.9549  0.135622 -417.943537 -417.935357 -417.934413 -417.975844  31.717 -1649.357206 -1659.333344 -1668.816260 -1533.129989
62905    gdb_62906               CC1(O)C2OC1C2C#C       3.06287    1.463640    1.119730   1.8132   75.37 -0.2390  0.0396  0.2786  1087.6213  0.132599 -421.713472 -421.704888 -421.703944 -421.746069  33.491 -1665.864458 -1675.587709 -1685.070625 -1550.179408
62906    gdb_62907               CC1(O)C2OC1C2C#N       3.07212    1.487130    1.135070   3.8339   69.93 -0.2634  0.0183  0.2817  1054.0656  0.122393 -437.821958 -437.813776 -437.812832 -437.854310  31.357 -1585.336228 -1594.422558 -1603.312478 -1475.874813
62907    gdb_62908               O=CC1C2CC1C2(C)C       3.67398    1.143350    1.004620   2.7405   84.16 -0.2449 -0.0224  0.2225  1252.0802  0.181219 -387.043307 -387.034263 -387.033319 -387.076996  34.480 -2008.829501 -2021.818938 -2033.673838 -1867.343792
62908    gdb_62909               CC1(C)C2CC1N2C=O       2.90852    1.401690    1.117400   4.3524   81.96 -0.2299  0.0287  0.2586  1147.5858  0.169752 -403.098806 -403.089956 -403.089012 -403.132099  33.774 -1895.051452 -1907.273445 -1918.535349 -1759.694623
62909    gdb_62910               CC1(C)C2CN1C2C=O       2.80521    1.488900    1.165340   3.7363   80.25 -0.2345 -0.0248  0.2097  1113.5506  0.168994 -403.061948 -403.053073 -403.052129 -403.095334  33.789 -1871.922725 -1884.129030 -1895.390934 -1736.624255
62910    gdb_62911               O=CC1C2OC1C2(C)C       3.70138    1.109790    0.950410   3.2254   77.27 -0.2359 -0.0274  0.2085  1263.7586  0.156636 -422.964092 -422.955244 -422.954300 -422.997457  33.487 -1822.788143 -1834.122838 -1844.791746 -1694.214059
62911    gdb_62912               CC1(O)C2CC1C2C=O       2.84666    1.506050    1.179400   3.0135   76.64 -0.2338  0.0005  0.2342  1086.4163  0.157502 -422.979896 -422.971370 -422.970426 -423.012707  33.117 -1832.705295 -1844.242048 -1854.910956 -1703.783571
62912    gdb_62913               CC1(O)C2CC1N2C=O       2.89305    1.560330    1.204210   3.5829   74.08 -0.2443  0.0060  0.2503  1053.0345  0.146558 -439.034073 -439.025818 -439.024874 -439.066538  32.093 -1718.097679 -1728.915307 -1738.991219 -1595.336211
62913    gdb_62914               CC1(O)C2NC1C2C=O       2.91308    1.485300    1.170020   1.7481   73.36 -0.2278 -0.0079  0.2199  1073.9098  0.145964 -439.014584 -439.006152 -439.005207 -439.047375  32.448 -1705.868156 -1716.574715 -1726.649999 -1583.311256
62914    gdb_62915               CC1(O)C2OC1C2C=O       2.92930    1.487640    1.170180   2.0308   69.27 -0.2372 -0.0130  0.2242  1059.0849  0.132745 -458.892834 -458.884373 -458.883429 -458.925714  32.118 -1641.739874 -1651.539682 -1661.022598 -1525.976386
62915    gdb_62916               CC1(C)C2CC1C=CC2       2.55274    1.629900    1.507660   0.1558   89.30 -0.2286  0.0218  0.2504  1053.9837  0.207502 -351.158664 -351.150424 -351.149479 -351.190459  34.527 -2217.550290 -2232.821977 -2245.862241 -2061.761141
62916    gdb_62917               CC1(C)C2CC1N=CO2       2.69055    1.737170    1.572710   1.9640   77.34 -0.2414  0.0164  0.2577   970.6147  0.172462 -403.147348 -403.139434 -403.138490 -403.179126  31.879 -1925.511994 -1938.321335 -1949.583239 -1789.204489
62917    gdb_62918               CC1(C)C2CC=CC1O2       2.63552    1.654870    1.524620   1.6725   81.90 -0.2319  0.0055  0.2374  1015.2225  0.183103 -387.083002 -387.074910 -387.073966 -387.114738  33.232 -2033.738471 -2047.325296 -2059.180196 -1891.027237
62918    gdb_62919               CC1(O)C2CC1C=CC2       2.62058    1.669930    1.557700   1.4712   82.07 -0.2355  0.0090  0.2445  1000.1635  0.184054 -387.094956 -387.087073 -387.086129 -387.126452  33.107 -2041.239714 -2054.957688 -2066.812588 -1898.377877
62919    gdb_62920               CC1(O)C2CC1N=CO2       2.77787    1.768400    1.618050   1.6774   70.23 -0.2405  0.0042  0.2447   920.9442  0.148914 -439.079685 -439.072140 -439.071196 -439.111062  30.544 -1746.719620 -1757.982779 -1768.058691 -1623.275422
62920    gdb_62921               CC1(O)C2CC=CC1O2       2.67776    1.672100    1.544640   2.7113   74.93 -0.2319  0.0026  0.2345   969.2767  0.159117 -423.007675 -422.999730 -422.998786 -423.039338  32.257 -1850.136868 -1862.038204 -1872.707112 -1720.494764
62921    gdb_62922                CC1(C)C2CC1CCC2       2.45349    1.527900    1.446890   0.1167   90.92 -0.2631  0.0761  0.3392  1119.7451  0.231805 -352.364465 -352.355858 -352.354914 -352.396703  35.890 -2346.349650 -2363.168146 -2377.395030 -2177.467525
62922    gdb_62923                CC1(C)C2CC1COC2       2.54655    1.578640    1.466960   1.4320   84.37 -0.2405  0.0780  0.3185  1065.4570  0.207360 -388.283384 -388.274845 -388.273901 -388.316020  34.401 -2159.137360 -2174.220794 -2187.261686 -2003.619922
62923    gdb_62924                CC1(C)C2CC1OCC2       2.54849    1.585340    1.482690   1.3474   84.14 -0.2311  0.0790  0.3101  1064.7875  0.207257 -388.283747 -388.275241 -388.274297 -388.315990  34.673 -2159.365146 -2174.469287 -2187.510179 -2003.601096
62924    gdb_62925                CC1(C)C2CC1OCO2       2.65703    1.642360    1.516100   1.4854   77.11 -0.2413  0.0829  0.3242  1012.1071  0.183162 -424.206428 -424.198108 -424.197164 -424.238675  33.226 -1974.513544 -1987.956670 -1999.811570 -1831.866943
62925    gdb_62926                CC1(C)C2CCCC1O2       2.54266    1.548840    1.466320   1.6396   83.68 -0.2356  0.0778  0.3134  1079.2982  0.207451 -388.293072 -388.284536 -388.283592 -388.325491  34.573 -2165.216667 -2180.301983 -2193.342875 -2009.563060
62926    gdb_62927                CC1(C)C2CN1CCO2       2.60899    1.635110    1.535740   0.1437   80.75 -0.2063  0.0798  0.2861  1026.5914  0.195560 -404.311929 -404.303598 -404.302654 -404.344007  33.871 -2028.445433 -2042.770208 -2055.218104 -1878.955219
62927    gdb_62928                CC1(C)C2COCC1O2       2.56441    1.656420    1.499040   1.4141   77.31 -0.2353  0.0812  0.3165  1018.5717  0.183070 -424.210911 -424.202632 -424.201688 -424.242973  33.097 -1977.326667 -1990.795520 -2002.650420 -1834.563977
62928    gdb_62929                CC1(O)C2CC1CCC2       2.53829    1.559680    1.487070   1.2426   84.13 -0.2481  0.0696  0.3177  1067.4835  0.207844 -388.299251 -388.290791 -388.289847 -388.331367  34.923 -2169.094045 -2184.227052 -2197.267944 -2013.250302
62929    gdb_62930                CC1(O)C2CC1COC2       2.67436    1.590980    1.493710   2.5367   77.49 -0.2380  0.0655  0.3035  1017.7916  0.183774 -424.217093 -424.208926 -424.207981 -424.248994  33.264 -1981.205928 -1994.745062 -2006.599334 -1838.342209
62930    gdb_62931                CC1(O)C2CC1OCC2       2.63783    1.623530    1.528130   1.8003   76.83 -0.2378  0.0763  0.3141  1010.0042  0.184322 -424.219798 -424.211889 -424.210944 -424.251426  32.863 -1982.903340 -1996.604371 -2008.458644 -1839.868311
62931    gdb_62932                CC1(O)C2CC1OCO2       2.76094    1.664670    1.552340   2.1849   69.86 -0.2369  0.0776  0.3144   962.7355  0.159798 -460.139371 -460.131469 -460.130525 -460.171152  31.819 -1796.101440 -1808.029132 -1818.698040 -1666.277358
62932    gdb_62933                CC1(O)C2CCCC1O2       2.58835    1.560650    1.482770   2.6501   76.61 -0.2378  0.0699  0.3077  1032.7901  0.183300 -424.217993 -424.209586 -424.208642 -424.250327  33.686 -1981.770686 -1995.159218 -2007.014118 -1839.178678
62933    gdb_62934                CC1(O)C2COCC1N2       2.55984    1.666830    1.505590   2.1084   73.88 -0.2270  0.0670  0.2940   990.2564  0.172251 -440.252963 -440.244830 -440.243885 -440.284877  32.716 -1855.110504 -1867.781794 -1879.043070 -1718.632317
62934    gdb_62935                CC1(O)C2COCC1O2       2.60112    1.677320    1.519760   2.0935   70.34 -0.2381  0.0689  0.3070   971.3033  0.159041 -460.135203 -460.127086 -460.126142 -460.167156  32.141 -1793.485983 -1805.278760 -1815.947668 -1663.769832
62935    gdb_62936              CC1(C)C2CC2C1(C)C       1.80452    1.764120    1.459500   0.2285   91.65 -0.2464  0.0815  0.3278  1148.8516  0.227261 -352.338159 -352.328247 -352.327303 -352.371438  40.115 -2329.842398 -2345.841995 -2360.068879 -2161.613510
62936    gdb_62937              CC1(C)C2CC2C1(C)O       1.83492    1.797760    1.485440   1.0545   84.69 -0.2396  0.0665  0.3061  1100.5811  0.203530 -388.269104 -388.259421 -388.258476 -388.302170  39.002 -2150.176531 -2164.542095 -2177.582359 -1994.928922
62937    gdb_62938              CC1(C)C2CN2C1(C)C       1.87914    1.757430    1.486530   1.5009   88.07 -0.2240  0.0780  0.3020  1119.6756  0.215606 -368.379021 -368.369170 -368.368226 -368.412347  39.308 -2206.879500 -2222.028194 -2235.662082 -2045.057479
62938    gdb_62939              CC1(C)C2NC2C1(C)C       1.83575    1.782510    1.473690   1.5361   88.46 -0.2244  0.0852  0.3096  1122.8489  0.215755 -368.379106 -368.369255 -368.368311 -368.412420  39.407 -2206.932838 -2222.081533 -2235.715421 -2045.103287
62939    gdb_62940              CC1(C)C2NC2C1(C)O       1.85872    1.835370    1.499830   1.5341   81.59 -0.2269  0.0736  0.3005  1073.5885  0.191859 -404.308995 -404.299326 -404.298382 -404.342147  38.394 -2026.604321 -2040.089490 -2052.537386 -1877.788052
62940    gdb_62941              CC1(C)C2OC2C1(C)C       1.85653    1.787110    1.481710   1.7850   84.30 -0.2475  0.0786  0.3261  1103.0323  0.202895 -388.263775 -388.253940 -388.252995 -388.297209  38.730 -2146.832536 -2161.102718 -2174.142982 -1991.815850
62941    gdb_62942              CC1(C)C2OC2C1(C)O       1.87935    1.840280    1.508450   1.1995   77.47 -0.2446  0.0675  0.3121  1053.7577  0.179096 -424.193023 -424.183394 -424.182450 -424.226257  37.664 -1966.101786 -1978.723502 -1990.578402 -1824.074537
62942    gdb_62943              CC1(O)C2CC2C1(C)O       1.86514    1.844190    1.501990   1.5048   77.55 -0.2406  0.0631  0.3038  1053.2058  0.180362 -424.202633 -424.193346 -424.192402 -424.235449  37.288 -1972.132148 -1984.968472 -1996.823372 -1829.842599
62943    gdb_62944              CC1(O)C2CN2C1(C)C       1.90773    1.806150    1.511670   2.4950   81.36 -0.2271  0.0677  0.2948  1070.4747  0.191569 -404.308436 -404.298758 -404.297814 -404.341591  38.337 -2026.253544 -2039.733065 -2052.180961 -1877.439157
62944    gdb_62945              CC1(O)C2NC2C1(C)O       1.89708    1.860250    1.518780   1.4077   74.26 -0.2331  0.0596  0.2928  1027.5025  0.168753 -440.242471 -440.233268 -440.232323 -440.275274  36.616 -1848.526680 -1860.526534 -1871.787811 -1712.606348
62945    gdb_62946              CC1(O)C2OC2C1(C)O       1.91587    1.869750    1.525090   0.3812   70.63 -0.2430  0.0608  0.3038  1009.9841  0.155040 -460.114137 -460.104636 -460.103691 -460.147342  36.691 -1780.266878 -1791.191183 -1801.859463 -1651.336369
62946    gdb_62947              CC1(C)C2CC2C11CC1       2.00297    1.813510    1.402020   0.2713   89.24 -0.2405  0.0889  0.3294  1102.1347  0.204991 -351.119023 -351.110056 -351.109112 -351.151686  36.426 -2192.675206 -2207.490693 -2220.531585 -2037.430734
62947    gdb_62948              CC1(C)C2CC2C11CO1       2.05587    1.838550    1.413530   1.6302   81.90 -0.2479  0.0872  0.3351  1059.7154  0.181004 -387.044734 -387.035952 -387.035008 -387.077390  34.810 -2009.724957 -2022.878800 -2034.733701 -1867.591031
62948    gdb_62949              CC1(C)C2CN2C11CC1       2.03720    1.851840    1.435380   1.5405   85.46 -0.2278  0.0849  0.3127  1071.2968  0.193222 -367.158917 -367.150054 -367.149110 -367.191511  35.616 -2069.104878 -2083.096447 -2095.544343 -1920.194483
62949    gdb_62950              CC1(C)C2NC2C11CC1       2.04312    1.813700    1.409660   1.5754   86.07 -0.2232  0.0861  0.3093  1080.3159  0.193474 -367.156999 -367.148134 -367.147190 -367.189620  35.701 -2067.901316 -2081.891629 -2094.339525 -1919.007863
62950    gdb_62951              CC1(C)C2NC2C11CN1       2.06638    1.832480    1.418520   1.4494   82.25 -0.2252  0.0704  0.2956  1055.6827  0.182286 -383.198566 -383.189853 -383.188909 -383.231105  34.781 -1945.380811 -1958.577326 -1970.432226 -1802.813277
62951    gdb_62952              CC1(C)C2NC2C11CO1       2.09425    1.841570    1.422480   1.5139   78.58 -0.2342  0.0712  0.3053  1037.4535  0.169468 -403.081907 -403.073228 -403.072284 -403.114514  34.103 -1884.447178 -1896.776474 -1908.038378 -1748.659878
62952    gdb_62953              CC1(C)C2OC2C11CC1       2.06717    1.814360    1.414740   1.7938   81.91 -0.2472  0.0834  0.3307  1061.4728  0.180733 -387.041252 -387.032455 -387.031511 -387.073902  34.961 -2007.539970 -2020.684402 -2032.539302 -1865.402279
62953    gdb_62954              CC1(C)C2OC2C11CN1       2.08918    1.834880    1.424150   1.9763   78.13 -0.2412  0.0650  0.3062  1036.7132  0.169540 -403.081982 -403.073339 -403.072395 -403.114543  34.030 -1884.494241 -1896.846128 -1908.108032 -1748.678075
62954    gdb_62955              CC1(C)C2OC2C11CO1       2.11466    1.846310    1.428420   0.6603   74.50 -0.2513  0.0710  0.3222  1018.4409  0.156678 -422.964810 -422.956182 -422.955238 -422.997472  33.372 -1823.238695 -1834.711442 -1845.380350 -1694.223472
62955    gdb_62956              CC1(C)N2CC2C11CC1       2.10574    1.787690    1.422930   1.4448   85.67 -0.2226  0.0850  0.3076  1075.1869  0.193254 -367.159199 -367.150328 -367.149384 -367.191824  35.652 -2069.281836 -2083.268384 -2095.716280 -1920.390893
62956    gdb_62957              CC1(C)N2CC2C11NC1       2.12542    1.813200    1.436930   1.4003   82.32 -0.2342  0.0720  0.3062  1050.2755  0.182011 -383.202520 -383.193718 -383.192774 -383.235234  34.761 -1947.861982 -1961.002648 -1972.857548 -1805.404261
62957    gdb_62958              CC1(C)N2CC2C11OC1       2.13858    1.833020    1.447700   0.8575   78.46 -0.2418  0.0777  0.3195  1029.9168  0.169328 -403.085526 -403.076833 -403.075889 -403.118200  33.970 -1886.718133 -1899.038644 -1910.300548 -1750.972876
62958    gdb_62959              CC1(O)C2CC2C11CC1       2.04622    1.854320    1.413190   1.2697   82.47 -0.2430  0.0762  0.3192  1056.9940  0.181157 -387.046207 -387.037418 -387.036474 -387.078798  35.365 -2010.649278 -2023.798729 -2035.653629 -1868.474563
62959    gdb_62960              CC1(O)C2CC2C11CN1       2.08451    1.871110    1.421400   2.6707   78.81 -0.2344  0.0659  0.3003  1032.1017  0.170152 -403.088333 -403.079750 -403.078806 -403.120757  34.332 -1888.479550 -1900.869088 -1912.130992 -1752.577416
62960    gdb_62961              CC1(O)C2CC2C11CO1       2.09200    1.875400    1.422020   2.9273   75.16 -0.2496  0.0687  0.3183  1018.3563  0.157143 -422.966689 -422.958128 -422.957184 -422.999199  33.705 -1824.417784 -1835.932574 -1846.601482 -1695.307180
62961    gdb_62962              CC1(O)C2CN2C11CC1       2.06572    1.905430    1.444310   2.5940   78.78 -0.2309  0.0696  0.3004  1026.9773  0.169510 -403.084674 -403.076054 -403.075110 -403.117092  34.461 -1886.183495 -1898.549815 -1909.811719 -1750.277596
62962    gdb_62963              CC1(O)C2NC2C11CC1       2.08962    1.852520    1.420580   1.4662   79.24 -0.2250  0.0729  0.2979  1035.1395  0.169795 -403.083777 -403.075137 -403.074193 -403.116267  34.557 -1885.620619 -1897.974389 -1909.236293 -1749.759901
62963    gdb_62964              CC1(O)C2NC2C11CN1       2.12974    1.870550    1.428740   2.2639   75.45 -0.2266  0.0626  0.2892  1009.9409  0.158697 -419.125763 -419.117296 -419.116351 -419.158129  33.582 -1763.363041 -1774.936189 -1785.604470 -1633.801885
62964    gdb_62965              CC1(O)C2NC2C11CO1       2.13479    1.874910    1.430560   2.5524   71.81 -0.2362  0.0592  0.2955   996.2841  0.145638 -439.003519 -438.995065 -438.994120 -439.035983  32.987 -1698.924769 -1709.617523 -1719.692807 -1576.162673
62965    gdb_62966              CC1(O)C2OC2C11CC1       2.11390    1.853200    1.425920   1.2047   75.10 -0.2445  0.0688  0.3132  1016.2807  0.157067 -422.967608 -422.959062 -422.958118 -423.000079  33.801 -1824.994465 -1836.518668 -1847.187576 -1695.859388
62966    gdb_62967              CC1(O)C2OC2C11CN1       2.15259    1.873950    1.434670   2.3732   71.36 -0.2415  0.0580  0.2995   990.8715  0.145929 -439.008874 -439.000477 -438.999533 -439.041257  32.829 -1702.285080 -1713.013601 -1723.089513 -1579.472156
62967    gdb_62968              CC1(O)C2OC2C11CO1       2.15788    1.878400    1.437370   1.7111   67.79 -0.2494  0.0571  0.3065   977.1053  0.132904 -458.886150 -458.877775 -458.876831 -458.918619  32.220 -1637.545604 -1647.399378 -1656.882294 -1521.524210
62968    gdb_62969             CC1(C)C(C#N)C2CN12       2.29885    1.579380    1.293480   2.6544   79.11 -0.2536  0.0191  0.2727  1075.3610  0.158684 -382.047926 -382.039182 -382.038238 -382.080874  33.520 -1851.195476 -1862.595432 -1873.264340 -1722.255554
62969    gdb_62970               CC1(C)C2CC2C1C#C       2.19226    1.578820    1.257870   0.8242   88.03 -0.2507  0.0483  0.2991  1131.7115  0.180647 -349.899975 -349.890738 -349.889794 -349.933154  36.463 -2055.563234 -2068.432189 -2080.287089 -1914.013519
62970    gdb_62971               CC1(C)C2CC2C1C#N       2.19625    1.598030    1.270220   4.2518   82.56 -0.2777  0.0286  0.3064  1103.2946  0.170523 -366.009042 -366.000203 -365.999259 -366.042017  34.282 -1975.399587 -1987.629110 -1998.891014 -1840.099234
62971    gdb_62972               CC1(C)C2CN2C1C#C       2.25917    1.601700    1.276800   1.7498   84.48 -0.2319  0.0299  0.2617  1102.0425  0.168995 -365.936568 -365.927469 -365.926525 -365.969621  35.549 -1929.921500 -1941.987870 -1953.249774 -1794.670092
62972    gdb_62973               CC1(C)C2CN2C1C#N       2.26512    1.621510    1.290100   4.0180   79.00 -0.2535  0.0089  0.2624  1073.8776  0.158681 -382.043406 -382.034651 -382.033707 -382.076323  33.492 -1848.359135 -1859.752188 -1870.421096 -1719.399760
62973    gdb_62974               CC1(C)C2NC2C1C#C       2.22317    1.577670    1.264690   2.0618   85.07 -0.2307  0.0494  0.2801  1113.0031  0.169091 -365.937896 -365.928765 -365.927821 -365.971029  35.738 -1930.754832 -1942.801122 -1954.063026 -1795.553625
62974    gdb_62975               CC1(C)C2NC2C1C#N       2.23286    1.596110    1.278200   5.4347   79.58 -0.2482  0.0293  0.2775  1083.9195  0.158919 -382.046892 -382.038146 -382.037202 -382.079832  33.589 -1850.546631 -1861.945332 -1872.614240 -1721.601689
62975    gdb_62976               CC1(C)C2OC2C1C#C       2.25404    1.583860    1.274080   2.0055   81.04 -0.2478  0.0420  0.2898  1092.1638  0.156253 -385.822130 -385.813064 -385.812120 -385.855297  35.007 -1870.381563 -1881.580089 -1892.248997 -1741.939256
62976    gdb_62977               CC1(C)C2OC2C1C#N       2.26044    1.603400    1.286930   5.0880   75.62 -0.2740  0.0211  0.2951  1063.7514  0.146046 -401.930009 -401.921320 -401.920375 -401.962995  32.875 -1789.472435 -1800.018352 -1810.093636 -1667.293923
62977    gdb_62978               CC1(N)C2CN2C1C#N       2.27418    1.638870    1.294900   4.6762   75.70 -0.2509  0.0087  0.2596  1049.0994  0.147813 -398.088317 -398.079708 -398.078764 -398.121102  33.047 -1727.937020 -1738.532510 -1748.608422 -1605.272188
62978    gdb_62979               CC1(N)C2NC2C1C#N       2.26142    1.603940    1.284210   5.0364   76.04 -0.2472  0.0291  0.2763  1058.8335  0.148030 -398.091800 -398.083184 -398.082240 -398.124625  33.132 -1730.122634 -1740.713731 -1750.789643 -1607.482903
62979    gdb_62980               CC1(N)C2OC2C1C#N       2.29035    1.611080    1.293840   4.7822   72.10 -0.2633  0.0209  0.2843  1038.3954  0.135172 -417.974734 -417.966181 -417.965237 -418.007593  32.411 -1668.933604 -1678.675681 -1688.158597 -1553.052772
62980    gdb_62981               CC1(O)C2CC2C1C#C       2.23741    1.586210    1.256520   0.6757   80.96 -0.2421  0.0452  0.2872  1090.2561  0.156880 -385.827796 -385.818820 -385.817876 -385.860779  35.340 -1873.937029 -1885.192031 -1895.860939 -1745.379260
62981    gdb_62982               CC1(O)C2CC2C1C#N       2.24131    1.604550    1.268210   3.0788   75.69 -0.2680  0.0254  0.2935  1062.2797  0.146678 -401.936566 -401.927965 -401.927021 -401.969384  33.199 -1793.587012 -1804.188149 -1814.264061 -1671.303078
62982    gdb_62983               CC1(O)C2CN2C1C#C       2.30689    1.610990    1.275700   2.5762   77.46 -0.2296  0.0264  0.2560  1060.1606  0.145170 -401.863064 -401.854206 -401.853261 -401.895937  34.460 -1747.463845 -1757.903713 -1767.978997 -1625.214425
62983    gdb_62984               CC1(O)C2CN2C1C#N       2.31165    1.630480    1.288450   3.3724   72.18 -0.2516  0.0054  0.2570  1032.4317  0.134833 -417.969527 -417.961027 -417.960083 -418.002239  32.398 -1665.666165 -1675.441500 -1684.924416 -1549.693089
62984    gdb_62985               CC1(O)C2NC2C1C#C       2.27397    1.582940    1.263490   0.7334   77.92 -0.2345  0.0466  0.2810  1071.4904  0.145399 -401.865428 -401.856564 -401.855620 -401.898346  34.605 -1748.947277 -1759.383379 -1769.459291 -1626.726094
62985    gdb_62986               CC1(O)C2NC2C1C#N       2.28217    1.600930    1.276170   4.1710   72.65 -0.2525  0.0264  0.2789  1042.9217  0.135152 -417.974175 -417.965682 -417.964738 -418.006923  32.483 -1668.582827 -1678.362554 -1687.845470 -1552.632341
62986    gdb_62987               CC1(O)C2OC2C1C#C       2.30766    1.588920    1.273660   1.5934   73.97 -0.2453  0.0391  0.2844  1050.4192  0.132533 -421.748871 -421.740068 -421.739123 -421.781824  33.878 -1688.077649 -1697.663476 -1707.145765 -1572.615993
62987    gdb_62988               CC1(O)C2OC2C1C#N       2.31246    1.608130    1.285850   3.9561   68.77 -0.2746  0.0182  0.2928  1022.4621  0.122273 -437.856496 -437.848061 -437.847116 -437.889283  31.760 -1607.009133 -1615.936704 -1624.825996 -1497.820685
62988    gdb_62989             CC1(C)C(C=O)C2CN12       2.16322    1.643560    1.303060   1.6505   79.10 -0.2346 -0.0261  0.2086  1084.7201  0.168725 -403.115796 -403.106661 -403.105716 -403.149815  34.417 -1905.712830 -1917.755983 -1929.017259 -1770.811573
62989    gdb_62990               CC1(C)C2CC2C1C=O       2.06764    1.654310    1.270370   2.6794   82.19 -0.2399 -0.0197  0.2202  1117.4331  0.180283 -387.075587 -387.066245 -387.065301 -387.110671  35.288 -2029.085492 -2041.887931 -2053.742831 -1888.475158
62990    gdb_62991               CC1(C)C2CC2N1C=O       2.25911    1.616810    1.280250   3.9761   80.73 -0.2308  0.0305  0.2613  1092.0735  0.169616 -403.145351 -403.136330 -403.135386 -403.178868  34.325 -1924.258859 -1936.373547 -1947.635451 -1789.042592
62991    gdb_62992               CC1(C)C2CN2C1C=O       2.39781    1.525790    1.273700   3.3371   78.75 -0.2384 -0.0293  0.2092  1097.5606  0.169086 -403.111158 -403.102156 -403.101212 -403.144427  34.283 -1902.802443 -1914.929055 -1926.190959 -1767.430554
62992    gdb_62993               CC1(C)C2NC2C1C=O       2.13880    1.544870    1.218440   4.0115   79.38 -0.2265 -0.0198  0.2067  1128.7871  0.169295 -403.115582 -403.106469 -403.105525 -403.149503  34.508 -1905.578543 -1917.635501 -1928.897405 -1770.615790
62993    gdb_62994               CC1(C)C2OC2C1C=O       2.16454    1.540180    1.220870   3.1645   75.41 -0.2417 -0.0276  0.2140  1111.8556  0.156421 -422.998956 -422.989907 -422.988963 -423.032817  33.808 -1844.665617 -1855.874183 -1866.543091 -1716.402777
62994    gdb_62995               CC1(O)C2CC2C1C=O       2.13636    1.636390    1.247270   1.6171   75.26 -0.2390 -0.0292  0.2098  1083.6583  0.156595 -423.003349 -422.994291 -422.993347 -423.037255  34.230 -1847.422264 -1858.625182 -1869.294090 -1719.187662
62995    gdb_62996               CC1(O)C2CN2C1C=O       2.13473    1.707530    1.275710   1.4101   71.29 -0.2422 -0.0369  0.2053  1049.9131  0.144918 -439.038763 -439.029884 -439.028940 -439.072194  33.349 -1721.040696 -1731.466758 -1741.542670 -1598.885402
62996    gdb_62997               CC1(O)C2NC2C1C=O       2.18241    1.594070    1.237100   2.8024   72.44 -0.2297 -0.0232  0.2065  1074.0251  0.145393 -439.043138 -439.034229 -439.033285 -439.077128  33.434 -1723.786048 -1734.193285 -1744.269197 -1601.981531
62997    gdb_62998               CC1(O)C2OC2C1C=O       2.21234    1.574890    1.233510   1.9188   68.68 -0.2440 -0.0309  0.2130  1061.2087  0.132594 -458.925607 -458.916799 -458.915854 -458.959331  32.692 -1662.305226 -1671.887289 -1681.369577 -1547.071356
62998    gdb_62999              CC1(C)C2CC2C2CC12       2.29265    1.704750    1.466800   0.3115   87.40 -0.2404  0.0830  0.3235  1070.5775  0.206923 -351.141789 -351.133457 -351.132512 -351.173749  34.941 -2206.961076 -2222.175031 -2235.215296 -2051.275465
62999    gdb_63000              CC1(C)C2CC2C2OC12       2.41354    1.720480    1.518920   1.8164   80.30 -0.2535  0.0818  0.3353  1018.2732  0.182793 -387.073661 -387.065516 -387.064571 -387.105572  33.310 -2027.876910 -2041.430477 -2053.284749 -1885.275489
63000    gdb_63001              CC1(C)C2CC2N2CC12       2.37313    1.714580    1.491410   1.4486   83.93 -0.2251  0.0850  0.3101  1042.5357  0.195116 -367.176955 -367.168754 -367.167810 -367.208823  34.054 -2080.423886 -2094.830865 -2107.278761 -1931.057919
63001    gdb_63002              CC1(C)C2NC2C2CN12       2.39521    1.783180    1.556390   2.1469   81.08 -0.2184  0.0734  0.2918  1002.5540  0.183532 -383.227510 -383.219424 -383.218480 -383.259295  33.306 -1963.543432 -1977.133394 -1988.988294 -1820.502755
63002    gdb_63003              CC1(C)C2NC2C2NC12       2.38238    1.746410    1.512700   2.4195   81.15 -0.2210  0.0694  0.2904  1017.4844  0.183920 -383.224270 -383.216162 -383.215218 -383.256129  33.311 -1961.510303 -1975.086460 -1986.941360 -1818.516062
63003    gdb_63004              CC1(C)C2NC2C2OC12       2.42959    1.752440    1.531820   3.0818   77.14 -0.2380  0.0698  0.3078   995.2791  0.171183 -403.109742 -403.101700 -403.100756 -403.141616  32.528 -1901.913891 -1914.642911 -1925.904815 -1765.666626
63004    gdb_63005              CC1(C)C2OC2C2CN12       2.44129    1.789350    1.576620   1.0440   77.18 -0.2233  0.0711  0.2944   980.4801  0.170842 -403.112345 -403.104336 -403.103391 -403.144138  32.496 -1903.547296 -1916.297024 -1927.558301 -1767.249204
63005    gdb_63006              CC1(C)C2OC2C2OC12       2.47276    1.760770    1.549430   3.1384   73.14 -0.2582  0.0571  0.3154   973.7177  0.158437 -422.993790 -422.985830 -422.984886 -423.025655  31.749 -1841.423905 -1853.315829 -1863.984737 -1711.908558
63006    gdb_63007              CC1(O)C2CC2C2CC12       2.34186    1.727300    1.472800   1.1417   80.32 -0.2429  0.0787  0.3216  1026.8130  0.183131 -387.068911 -387.060788 -387.059843 -387.100716  33.877 -2024.896242 -2038.463614 -2050.317887 -1882.228306
63007    gdb_63008              CC1(O)C2CC2C2NC12       2.41643    1.739370    1.505760   1.6831   77.17 -0.2328  0.0720  0.3048   996.8135  0.171714 -403.114604 -403.106597 -403.105653 -403.146363  33.023 -1904.964839 -1917.715822 -1928.977726 -1768.645412
63008    gdb_63009              CC1(O)C2CC2C2OC12       2.46255    1.745940    1.525380   0.8941   73.26 -0.2508  0.0709  0.3216   974.6064  0.158974 -422.999825 -422.991890 -422.990946 -423.031593  32.246 -1845.210922 -1857.118533 -1867.787441 -1715.634706
63009    gdb_63010              CC1(O)C2CC2N2CC12       2.42654    1.736830    1.497300   2.1191   76.90 -0.2287  0.0709  0.2996   998.8522  0.171183 -403.103487 -403.095469 -403.094525 -403.135239  33.036 -1897.988822 -1910.732902 -1921.994806 -1761.665002
63010    gdb_63011              CC1(O)C2NC2C2NC12       2.42968    1.772370    1.519870   1.5721   73.95 -0.2238  0.0647  0.2884   973.3695  0.160029 -419.150876 -419.142941 -419.141996 -419.182631  32.318 -1779.121674 -1791.028658 -1801.696938 -1649.177111
63011    gdb_63012              CC1(O)C2NC2C2OC12       2.47595    1.779890    1.539800   1.8299   69.99 -0.2416  0.0644  0.3060   951.1417  0.147324 -439.035807 -439.027955 -439.027011 -439.067559  31.501 -1719.185780 -1730.256294 -1740.332206 -1595.976898
63012    gdb_63013              CC1(O)C2OC2C2OC12       2.52161    1.788640    1.558160   2.3614   66.06 -0.2560  0.0546  0.3105   929.5668  0.134524 -458.919009 -458.911217 -458.910273 -458.950778  30.746 -1658.164922 -1668.384534 -1677.867450 -1541.704272
63013    gdb_63014               CC1(C)C2CC2CC1=O       2.18134    1.727660    1.387700   2.6951   81.23 -0.2361 -0.0149  0.2211  1066.8537  0.182089 -387.121809 -387.113004 -387.112060 -387.154744  34.612 -2058.090213 -2071.229624 -2083.084524 -1916.131362
63014    gdb_63015               CC1(C)C2CC2NC1=O       2.24111    1.763350    1.388840   3.4430   78.26 -0.2359  0.0294  0.2652  1041.3614  0.171514 -403.190159 -403.181572 -403.180628 -403.222772  33.835 -1952.376282 -1964.763309 -1976.025213 -1816.592747
63015    gdb_63016               CC1(C)C2CC2OC1=N       2.23229    1.796230    1.403930   2.7272   78.93 -0.2472  0.0278  0.2749  1036.9109  0.171019 -403.162383 -403.153871 -403.152927 -403.194994  33.578 -1934.946592 -1947.380683 -1958.642587 -1799.161802
63016    gdb_63017               CC1(C)C2CC2OC1=O       2.26091    1.796910    1.404760   4.0372   74.04 -0.2652  0.0116  0.2768  1018.8408  0.158922 -423.064867 -423.056502 -423.055558 -423.097366  32.593 -1886.025363 -1897.663145 -1908.332053 -1756.907856
63017    gdb_63018               CC1(C)C2CN2CC1=O       2.23595    1.741260    1.399160   1.8202   77.75 -0.2275 -0.0236  0.2039  1041.4721  0.170348 -403.155806 -403.147125 -403.146180 -403.188665  33.700 -1930.819465 -1943.147507 -1954.408783 -1795.190297
63018    gdb_63019               CC1(C)C2NC2CC1=O       2.20427    1.758900    1.396980   3.8412   78.05 -0.2356 -0.0117  0.2240  1042.6808  0.170751 -403.165042 -403.156382 -403.155437 -403.197877  33.783 -1936.615138 -1948.956358 -1960.217634 -1800.970910
63019    gdb_63020               CC1(C)C2OC2CC1=O       2.22095    1.775980    1.398420   2.8409   74.13 -0.2443 -0.0198  0.2244  1023.7922  0.157898 -423.048645 -423.040021 -423.039077 -423.081604  33.056 -1875.845912 -1887.321169 -1897.990077 -1747.017059
63020    gdb_63021               CC1(C)N2CC2CC1=O       2.18067    1.812030    1.433820   1.6985   77.96 -0.2249 -0.0223  0.2026  1028.8144  0.170128 -403.159613 -403.150934 -403.149990 -403.192405  33.838 -1933.208392 -1945.537689 -1956.799593 -1797.537181
63021    gdb_63022               CC1(O)C2CC2CC1=O       2.23179    1.765920    1.399070   1.7026   74.42 -0.2350 -0.0237  0.2113  1022.0593  0.158544 -423.047680 -423.039189 -423.038245 -423.080378  33.349 -1875.240365 -1886.799081 -1897.467989 -1746.247733
63022    gdb_63023               CC1(O)C2CC2NC1=O       2.30656    1.794530    1.384770   2.9083   71.40 -0.2393  0.0201  0.2594   999.9396  0.147797 -439.116132 -439.107808 -439.106864 -439.148571  32.686 -1769.590440 -1780.364770 -1790.440682 -1646.812657
63023    gdb_63024               CC1(O)C2CC2OC1=N       2.29467    1.831980    1.405660   1.9160   72.01 -0.2545  0.0155  0.2701   993.9784  0.147440 -439.089011 -439.080811 -439.079867 -439.121391  32.299 -1752.571769 -1763.423909 -1773.499821 -1629.756962
63024    gdb_63025               CC1(O)C2CC2OC1=O       2.31363    1.836140    1.409190   3.1391   67.18 -0.2634 -0.0004  0.2629   975.8180  0.135232 -458.989831 -458.981762 -458.980818 -459.022107  31.356 -1702.606365 -1712.652156 -1722.135072 -1586.463861
63025    gdb_63026               CC1(O)C2CN2CC1=O       2.28933    1.781310    1.408830   1.5621   71.00 -0.2314 -0.0333  0.1981   997.0106  0.146721 -439.080804 -439.072441 -439.071497 -439.113408  32.446 -1747.421802 -1758.171659 -1768.247571 -1624.747558
63026    gdb_63027               CC1(O)C2NC2CC1=O       2.25523    1.798900    1.406120   2.6467   71.09 -0.2352 -0.0209  0.2143   998.2571  0.147147 -439.090599 -439.082221 -439.081277 -439.123298  32.553 -1753.568253 -1764.308697 -1774.384609 -1630.953622
63027    gdb_63028               CC1(O)C2OC2CC1=O       2.27415    1.817200    1.404320   1.4082   67.25 -0.2445 -0.0300  0.2146   979.8492  0.134252 -458.973384 -458.965038 -458.964093 -459.006251  31.826 -1692.285724 -1702.157696 -1711.639984 -1576.514079
63028    gdb_63029            CC1(C)C2CC3(CC3)C12       3.15592    1.213380    1.147160   0.1916   90.64 -0.2366  0.0954  0.3320  1233.2145  0.205102 -351.118159 -351.109133 -351.108189 -351.151064  36.280 -2192.133038 -2206.911502 -2219.952394 -2037.040424
63029    gdb_63030            CC1(C)C2CC3(OC3)C12       3.26314    1.206250    1.146170   1.8426   83.01 -0.2462  0.0854  0.3317  1193.5305  0.181112 -387.043686 -387.034929 -387.033985 -387.076451  34.632 -2009.067327 -2022.236859 -2034.091759 -1867.001800
63030    gdb_63031              CC1(C)C2N1CC21CC1       3.29472    1.220860    1.156860   1.5486   87.07 -0.2183  0.0793  0.2976  1207.9904  0.193461 -367.157934 -367.149024 -367.148079 -367.190783  35.452 -2068.488037 -2082.450112 -2094.897381 -1919.737656
63031    gdb_63032              CC1(C)C2N1CC21CN1       3.34351    1.220290    1.159670   2.3437   83.41 -0.2183  0.0720  0.2904  1184.0273  0.182191 -383.199186 -383.190426 -383.189482 -383.231961  34.556 -1945.769867 -1958.936888 -1970.791788 -1803.350424
63032    gdb_63033              CC1(C)C2N1CC21CO1       3.40789    1.215650    1.156600   2.5635   79.56 -0.2289  0.0733  0.3022  1167.7502  0.169320 -403.081982 -403.073311 -403.072367 -403.114735  33.863 -1884.494241 -1896.828558 -1908.090462 -1748.798557
63033    gdb_63034            CC1(C)C2OC3(CC3)C12       3.42634    1.233620    1.156840   1.5165   83.57 -0.2208  0.0800  0.3008  1187.2190  0.180624 -387.036401 -387.027556 -387.026612 -387.069206  35.015 -2004.495924 -2017.610235 -2029.465135 -1862.455497
63034    gdb_63035            CC1(O)C2CC3(CC3)C12       3.20294    1.221410    1.153370   1.2845   83.16 -0.2386  0.0760  0.3146  1182.3422  0.181333 -387.042129 -387.033369 -387.032424 -387.074804  35.198 -2008.090296 -2021.257945 -2033.112217 -1865.968293
63035    gdb_63036            CC1(O)C2CC3(CN3)C12       3.26622    1.231660    1.162750   2.5451   79.59 -0.2345  0.0734  0.3078  1155.5567  0.170132 -403.084175 -403.075552 -403.074608 -403.116801  34.263 -1885.870368 -1898.234805 -1909.496709 -1750.094991
63036    gdb_63037            CC1(O)C2CC3(CO3)C12       3.29175    1.249150    1.176970   2.0400   75.96 -0.2500  0.0684  0.3184  1128.7301  0.157443 -422.969363 -422.960873 -422.959929 -423.001909  33.488 -1826.095743 -1837.655086 -1848.323994 -1697.007729
63037    gdb_63038            CC1(O)C2OC3(CC3)C12       3.47453    1.240340    1.164090   0.5523   76.04 -0.2184  0.0684  0.2868  1136.5725  0.156849 -422.959254 -422.950688 -422.949744 -422.991817  33.909 -1819.752255 -1831.263907 -1841.932815 -1690.674908
63038    gdb_63039              CC1(C)C2CC3C2CC13       2.50439    1.924960    1.505740   0.0501   88.31 -0.2690  0.0949  0.3639  1012.5677  0.208166 -351.124696 -351.117051 -351.116107 -351.155936  32.948 -2196.235064 -2211.880119 -2224.921011 -2040.097647
63039    gdb_63040              CC1(C)C2CC3C2OC13       2.55476    1.982260    1.529030   1.5660   80.53 -0.2355  0.0816  0.3171   968.6458  0.183660 -387.050454 -387.042849 -387.041905 -387.081813  31.821 -2013.314308 -2027.206730 -2039.061630 -1870.366503
63040    gdb_63041              CC1(C)C2NC3C2OC13       2.58287    2.018460    1.540010   1.2009   77.14 -0.2268  0.0686  0.2954   945.2600  0.172114 -403.088084 -403.080577 -403.079633 -403.119391  31.188 -1888.323301 -1901.388038 -1912.649942 -1751.720239
63041    gdb_63042              CC1(C)C2OC3C2OC13       2.60579    2.040270    1.550310   0.2803   73.09 -0.2385  0.0621  0.3007   925.8656  0.159337 -422.973742 -422.966306 -422.965362 -423.005046  30.493 -1828.843605 -1841.064343 -1851.733251 -1698.976225
63042    gdb_63043              CC1(O)C2CC3C2CC13       2.56674    1.973340    1.528840   1.2841   81.31 -0.2524  0.0784  0.3308   964.0565  0.184186 -387.056547 -387.049037 -387.048093 -387.087713  31.996 -2017.137721 -2031.089756 -2042.944656 -1874.068806
63043    gdb_63044              CC1(O)C2CC3C2OC13       2.63298    2.027130    1.551750   2.2762   73.10 -0.2390  0.0690  0.3080   919.8057  0.160665 -422.984315 -422.977243 -422.976299 -423.015246  29.999 -1835.478258 -1847.927409 -1858.596317 -1705.376817
63044    gdb_63045              CC1(O)C2CN3C2CC13       2.65494    1.969590    1.550070   1.4878   77.48 -0.2212  0.0687  0.2899   940.2571  0.172591 -403.089996 -403.082615 -403.081670 -403.121087  31.164 -1889.523098 -1902.666901 -1913.928178 -1752.784494
63045    gdb_63046              CC1(O)C2NC3C2NC13       2.62974    2.038270    1.556940   1.8750   73.83 -0.2131  0.0652  0.2783   915.7234  0.161493 -419.138673 -419.131361 -419.130416 -419.169741  30.605 -1771.464182 -1783.762103 -1794.430384 -1641.088520
63046    gdb_63047              CC1(O)C2NC3C2OC13       2.65867    2.067200    1.564750   2.4957   69.73 -0.2280  0.0528  0.2808   896.1888  0.149016 -439.020639 -439.013678 -439.012734 -439.051452  29.411 -1709.667723 -1721.297348 -1731.373260 -1585.869610
63047    gdb_63048              CC1(O)C2OC3C2OC13       2.67772    2.072930    1.572760   1.5035   66.12 -0.2306  0.0537  0.2843   880.9115  0.135397 -458.896200 -458.888952 -458.888007 -458.927347  29.455 -1643.852069 -1654.413046 -1663.895334 -1527.001108
63048    gdb_63049              CC1(C)C2CC3CC1C23       2.72212    1.561390    1.553590   0.1477   88.17 -0.2555  0.0857  0.3413  1047.4325  0.206997 -351.124656 -351.116602 -351.115657 -351.156352  33.750 -2196.209964 -2211.598367 -2224.638632 -2040.358691
63049    gdb_63050              CC1(C)C2CC3CC1N23       2.77999    1.577610    1.572870   1.6998   84.16 -0.2177  0.0800  0.2978  1024.4447  0.195611 -367.167091 -367.159118 -367.158174 -367.198797  32.839 -2074.234137 -2088.784188 -2101.232084 -1924.766513
63050    gdb_63051              CC1(C)C2CC3OC1C23       2.80081    1.617920    1.601920   1.6807   80.90 -0.2337  0.0810  0.3147   994.4907  0.183016 -387.049663 -387.041822 -387.040878 -387.081278  32.211 -2012.817949 -2026.562278 -2038.417178 -1870.030786
63051    gdb_63052              CC1(C)C2OC3CN1C23       2.86205    1.670050    1.659740   0.5271   77.58 -0.2101  0.0690  0.2791   958.0346  0.171418 -403.081927 -403.074309 -403.073365 -403.113296  31.327 -1884.459728 -1897.454812 -1908.716716 -1747.895572
63052    gdb_63053              CC1(O)C2CC3CC1C23       2.78313    1.579660    1.562690   1.2486   81.07 -0.2477  0.0782  0.3258  1002.0972  0.183184 -387.052440 -387.044594 -387.043650 -387.083991  32.700 -2014.560541 -2028.301733 -2040.156633 -1871.733218
63053    gdb_63054              CC1(O)C2CC3CC1N23       2.84096    1.599250    1.581380   2.7172   77.06 -0.2185  0.0721  0.2907   978.8965  0.171621 -403.092730 -403.084945 -403.084001 -403.124301  31.860 -1891.238707 -1904.128997 -1915.390901 -1754.801308
63054    gdb_63055              CC1(O)C2CC3OC1C23       2.86106    1.632300    1.616700   0.3845   73.83 -0.2310  0.0669  0.2980   949.6703  0.159203 -422.976519 -422.968923 -422.967979 -423.007941  31.126 -1830.586198 -1842.706534 -1853.375442 -1700.792863
63055    gdb_63056              CC1(O)C2CN3CC1C23       2.89050    1.583480    1.578330   1.9389   77.37 -0.2075  0.0694  0.2769   976.2882  0.171740 -403.083755 -403.076099 -403.075155 -403.115170  31.665 -1885.606814 -1898.578053 -1909.839957 -1749.071523
63056    gdb_63057              CC1(C)C2CC3CC2C13       3.03708    1.615270    1.382220   0.0845   88.60 -0.2662  0.0889  0.3551  1060.1399  0.207891 -351.129518 -351.121700 -351.120756 -351.161053  33.134 -2199.260913 -2214.797408 -2227.838300 -2043.308611
63057    gdb_63058              CC1(C)C2CC3CN2C13       3.07149    1.665520    1.410250   1.4906   85.14 -0.2225  0.0873  0.3098  1029.7079  0.196206 -367.165491 -367.157785 -367.156841 -367.196958  32.308 -2073.230123 -2087.947719 -2100.395615 -1923.612524
63058    gdb_63059              CC1(C)C2CC3OC2C13       3.12674    1.622600    1.389690   1.7499   80.55 -0.2360  0.0811  0.3171  1018.8852  0.183705 -387.051414 -387.043790 -387.042846 -387.082858  31.814 -2013.916717 -2027.797216 -2039.652116 -1871.022250
63059    gdb_63060              CC1(C)C2OC3CC2C13       3.14982    1.666520    1.410780   1.5138   81.43 -0.2356  0.0875  0.3231  1012.4095  0.183405 -387.053824 -387.046138 -387.045194 -387.085302  31.936 -2015.429014 -2029.270607 -2041.125507 -1872.555882
63060    gdb_63061              CC1(O)C2CC3CC2C13       3.11682    1.634870    1.400640   1.2557   81.38 -0.2501  0.0762  0.3264  1012.2997  0.184170 -387.057857 -387.050286 -387.049342 -387.089169  32.030 -2017.959757 -2031.873514 -2043.728415 -1874.982459
63061    gdb_63062              CC1(O)C2CC3CN2C13       3.17706    1.675420    1.423350   2.2307   77.63 -0.2350  0.0845  0.3195   983.0374  0.173028 -403.095475 -403.088211 -403.087267 -403.126581  30.738 -1892.961220 -1906.178442 -1917.440346 -1756.232029
63062    gdb_63063              CC1(O)C2CC3OC2C13       3.21445    1.642550    1.408940   2.4362   73.45 -0.2383  0.0689  0.3072   971.1882  0.159999 -422.979422 -422.972065 -422.971121 -423.010620  30.681 -1832.407856 -1844.678167 -1855.347075 -1702.473960
63063    gdb_63064              CC1(O)C2OC3CC2C13       3.22864    1.687250    1.430770   0.5005   74.19 -0.2308  0.0700  0.3008   964.6382  0.159733 -422.980550 -422.973151 -422.972207 -423.011753  30.769 -1833.115686 -1845.359642 -1856.028550 -1703.184928
63064    gdb_63065              CC1(C)C2C3NC3CN12       3.13611    1.415800    1.339530   2.0860   82.34 -0.2104  0.0697  0.2801  1081.1642  0.183609 -383.222350 -383.214103 -383.213159 -383.254484  33.256 -1960.305486 -1973.794419 -1985.649319 -1817.483810
63065    gdb_63066              CC1(C)C2C3OC3CN12       3.16090    1.442360    1.360930   0.7432   78.35 -0.2177  0.0634  0.2811  1052.8950  0.170792 -403.108212 -403.100055 -403.099111 -403.140324  32.493 -1900.953802 -1913.610658 -1924.872562 -1764.855885
63066    gdb_63067              CC1(C)C2CC3CC3C12       2.96732    1.357270    1.285870   0.1865   88.55 -0.2343  0.0797  0.3140  1147.4233  0.207216 -351.136054 -351.127606 -351.126662 -351.168320  34.727 -2203.362312 -2218.503476 -2231.544368 -2047.868719
63067    gdb_63068              CC1(C)C2CC3CN3C12       2.99274    1.393110    1.327680   1.5561   85.22 -0.2200  0.0818  0.3018  1109.9097  0.195553 -367.170959 -367.162710 -367.161766 -367.203014  33.762 -2076.661342 -2091.038201 -2103.486097 -1927.412719
63068    gdb_63069              CC1(C)C2CC3OC3C12       3.05514    1.415790    1.325750   1.7699   81.59 -0.2504  0.0757  0.3261  1086.6096  0.182861 -387.070069 -387.061821 -387.060877 -387.102250  33.186 -2025.622897 -2039.111831 -2050.966731 -1883.190905
63069    gdb_63070              CC1(C)C2OC3CC3C12       3.13190    1.397290    1.331010   1.3212   81.59 -0.2306  0.0854  0.3160  1089.6720  0.182883 -387.054408 -387.046234 -387.045290 -387.086436  33.260 -2015.795479 -2029.330848 -2041.185748 -1873.267477
63070    gdb_63071              CC1(O)C2CC3CC3C12       3.00933    1.365350    1.295560   1.3650   81.26 -0.2374  0.0795  0.3169  1097.8039  0.183320 -387.062262 -387.054048 -387.053103 -387.094353  33.677 -2020.723935 -2034.234203 -2046.088476 -1878.235466
63071    gdb_63072              CC1(O)C2CC3CN3C12       3.03709    1.404810    1.339770   2.7851   77.88 -0.2223  0.0771  0.2994  1059.8082  0.171535 -403.096485 -403.088442 -403.087498 -403.128392  32.760 -1893.595004 -1906.323396 -1917.585300 -1757.368447
63072    gdb_63073              CC1(O)C2CC3NC3C12       3.06752    1.404460    1.315440   1.7535   78.34 -0.2315  0.0706  0.3020  1064.3626  0.171806 -403.109919 -403.101862 -403.100917 -403.141839  32.874 -1902.024960 -1914.744567 -1926.005844 -1765.806561
63073    gdb_63074              CC1(O)C2CC3OC3C12       3.09854    1.431910    1.337380   1.8311   74.31 -0.2433  0.0746  0.3179  1035.4520  0.158976 -422.996336 -422.988347 -422.987403 -423.028259  32.134 -1843.021543 -1854.895269 -1865.564177 -1713.542591
63074    gdb_63075              CC1(O)C2CN3CC3C12       3.13158    1.367730    1.298880   1.8391   77.76 -0.2185  0.0744  0.2929  1073.2623  0.171516 -403.098798 -403.090682 -403.089737 -403.130906  32.782 -1895.046432 -1907.729016 -1918.990293 -1758.946005
63075    gdb_63076              CC1(O)C2OC3CC3C12       3.17284    1.407250    1.342190   0.2791   74.23 -0.2275  0.0794  0.3069  1040.0297  0.159036 -422.979560 -422.971647 -422.970702 -423.011380  32.170 -1832.494452 -1844.415868 -1855.084149 -1702.950867
63076    gdb_63077               CC1(C)C2CC=CC12C       2.25461    1.655470    1.300610   0.1424   91.14 -0.2195  0.0242  0.2437  1134.9354  0.205025 -351.165657 -351.156265 -351.155321 -351.198768  37.085 -2221.938460 -2236.487257 -2249.528149 -2066.975113
63077    gdb_63078               CC1(C)C2CC=CC12O       2.34595    1.660900    1.321450   1.4010   83.79 -0.2234  0.0146  0.2380  1084.6620  0.181615 -387.091780 -387.082817 -387.081873 -387.124365  35.784 -2039.246745 -2052.287010 -2064.141910 -1897.068266
63078    gdb_63079               CC1(C)C2OC=NC12C       2.33162    1.769180    1.363280   1.4473   78.60 -0.2334  0.0182  0.2516  1048.4315  0.169938 -403.156171 -403.147157 -403.146213 -403.189216  34.362 -1931.048506 -1943.167587 -1954.429491 -1795.536055
63079    gdb_63080               CC1(O)C2CC=CC12C       2.31021    1.670410    1.318810   1.3683   83.87 -0.2230  0.0209  0.2439  1085.3819  0.181331 -387.093183 -387.084075 -387.083131 -387.125973  35.972 -2040.127140 -2053.076416 -2064.931316 -1898.077301
63080    gdb_63081               CC1(O)C2CC=CC12O       2.39606    1.676810    1.328900   1.7704   76.18 -0.2178  0.0121  0.2299  1038.8316  0.158095 -423.016922 -423.008294 -423.007350 -423.049280  34.352 -1855.939444 -1867.412191 -1878.081099 -1726.733458
63081    gdb_63082               CC1(O)C2OC=NC12C       2.38619    1.784540    1.382470   2.0650   71.53 -0.2334  0.0133  0.2468  1000.5700  0.146226 -439.081072 -439.072377 -439.071433 -439.113745  33.217 -1747.589975 -1758.131498 -1768.207410 -1624.959028
63082    gdb_63083               CC1(C)C2CC=CCC12       2.76063    1.360480    1.244960   0.1347   90.43 -0.2331  0.0360  0.2692  1171.5368  0.206824 -351.168319 -351.159393 -351.158449 -351.201203  35.466 -2223.608889 -2238.450105 -2251.490997 -2068.503097
63083    gdb_63084               CC1(C)C2CN=COC12       2.98966    1.400060    1.301040   2.0797   78.89 -0.2425  0.0307  0.2732  1086.7102  0.171814 -403.152134 -403.143642 -403.142697 -403.184790  32.773 -1928.515252 -1940.961893 -1952.223170 -1792.758700
63084    gdb_63085               CC1(O)C2CC=CCC12       2.78012    1.374710    1.256750   1.2696   83.07 -0.2350  0.0324  0.2675  1120.0128  0.183153 -387.093661 -387.085043 -387.084099 -387.126245  34.329 -2040.427090 -2053.683845 -2065.538745 -1898.247983
63085    gdb_63086               CC1(O)C2CN=COC12       3.01290    1.413980    1.312310   1.7490   71.59 -0.2385  0.0270  0.2654  1036.2853  0.148041 -439.076149 -439.067963 -439.067019 -439.108529  31.633 -1744.500748 -1755.361674 -1765.437586 -1621.685941
63086    gdb_63087             CC1(C)C2CCC(=O)C12       2.52958    1.394070    1.210310   3.2413   83.00 -0.2319 -0.0098  0.2221  1156.7027  0.182469 -387.122069 -387.113192 -387.112248 -387.155240  34.412 -2058.253365 -2071.347596 -2083.202496 -1916.442606
63087    gdb_63088             CC1(C)C2CCC(=O)N12       2.54487    1.527070    1.268370   3.8154   79.04 -0.2407 -0.0008  0.2399  1098.3574  0.170514 -403.172817 -403.163998 -403.163053 -403.206125  33.588 -1941.494021 -1953.735466 -1964.996743 -1806.146605
63088    gdb_63089             CC1(C)C2CNC(=O)C12       2.64716    1.413120    1.237360   3.8621   79.40 -0.2353  0.0318  0.2671  1120.0374  0.171809 -403.192054 -403.183357 -403.182412 -403.224913  33.656 -1953.565411 -1965.883413 -1977.144690 -1817.936244
63089    gdb_63090             CC1(C)C2CNC(=O)N12       2.62361    1.538160    1.302030   4.6967   75.65 -0.2445  0.0380  0.2825  1064.3973  0.159725 -419.237144 -419.228465 -419.227520 -419.270086  32.954 -1833.255621 -1844.695737 -1855.364018 -1704.055910
63090    gdb_63091             CC1(C)C2COC(=N)C12       2.70810    1.415250    1.256150   3.2379   80.83 -0.2495  0.0270  0.2765  1114.5638  0.171651 -403.167092 -403.158560 -403.157616 -403.199752  33.209 -1937.901532 -1950.323072 -1961.584976 -1802.147490
63091    gdb_63092             CC1(C)C2COC(=N)N12       2.67678    1.532340    1.317600   4.0553   76.93 -0.2460  0.0324  0.2784  1061.3459  0.159499 -419.208967 -419.200468 -419.199523 -419.241722  32.486 -1815.574300 -1827.127368 -1837.795648 -1686.257245
63092    gdb_63093             CC1(C)C2COC(=O)C12       2.71959    1.418840    1.259370   4.5677   75.42 -0.2594  0.0108  0.2702  1093.7837  0.159552 -423.069122 -423.060767 -423.059823 -423.101657  32.213 -1888.695413 -1900.339470 -1911.008378 -1759.600497
63093    gdb_63094             CC1(C)C2COC(=O)N12       2.69571    1.536430    1.321160   5.0417   71.71 -0.2637  0.0171  0.2809  1041.5214  0.147506 -439.113553 -439.105246 -439.104302 -439.146147  31.438 -1767.972095 -1778.757092 -1788.833004 -1645.291575
63094    gdb_63095               CC1(C)C2N1CCC2=O       2.62958    1.419850    1.240930   2.4813   79.64 -0.2333 -0.0226  0.2107  1120.4395  0.170399 -403.158196 -403.149455 -403.148511 -403.191219  33.698 -1932.319212 -1944.609603 -1955.871507 -1796.792955
63095    gdb_63096             CC1(C)C2OCC(=O)C12       2.65976    1.410680    1.233170   2.4008   76.40 -0.2413 -0.0222  0.2190  1108.3892  0.157815 -423.036642 -423.027865 -423.026921 -423.069871  33.089 -1868.313921 -1879.693169 -1890.362077 -1739.654496
63096    gdb_63097             CC1(O)C2CCC(=O)C12       2.58096    1.394760    1.212460   2.3328   75.91 -0.2339 -0.0130  0.2209  1109.6735  0.158591 -423.047268 -423.038667 -423.037722 -423.080202  33.339 -1874.981832 -1886.471522 -1897.139802 -1746.137291
63097    gdb_63098             CC1(O)C2CNC(=O)C12       2.70174    1.413950    1.239990   2.8132   72.18 -0.2376  0.0279  0.2655  1073.0969  0.148002 -439.116863 -439.108446 -439.107502 -439.149476  32.548 -1770.049149 -1780.765120 -1790.841033 -1647.380552
63098    gdb_63099             CC1(O)C2COC(=N)C12       2.76079    1.417810    1.259180   2.1319   73.61 -0.2495  0.0238  0.2732  1067.3986  0.147824 -439.091629 -439.083375 -439.082431 -439.124051  32.109 -1754.214587 -1765.032842 -1775.108754 -1631.426136
63099    gdb_63100             CC1(O)C2COC(=O)C12       2.77529    1.420100    1.261780   3.4683   68.38 -0.2610  0.0075  0.2685  1046.9634  0.135713 -458.993581 -458.985510 -458.984566 -459.025870  31.110 -1704.959523 -1715.004060 -1724.486976 -1588.825178
63100    gdb_63101             CC1(O)C2NCC(=O)C12       2.63107    1.419280    1.230330   3.7030   72.15 -0.2137 -0.0177  0.1960  1080.5771  0.146780 -439.080280 -439.071607 -439.070662 -439.113376  33.032 -1747.092988 -1757.648316 -1767.723601 -1624.727478
63101    gdb_63102             CC1(O)C2OCC(=O)C12       2.69382    1.421960    1.237960   2.8692   68.91 -0.2412 -0.0262  0.2150  1060.7145  0.133868 -458.959514 -458.950971 -458.950026 -458.992550  32.052 -1683.582174 -1693.330526 -1702.812815 -1567.916578
63102    gdb_63103               CC1(C)C2CCC12C#C       2.16880    1.638960    1.169750   0.8255   91.00 -0.2253  0.0398  0.2651  1158.8861  0.180752 -349.904484 -349.895130 -349.894186 -349.937698  36.760 -2058.392672 -2071.188208 -2083.043108 -1916.864920
63103    gdb_63104               CC1(C)C2CCC12C#N       2.16496    1.660200    1.178560   4.3865   84.89 -0.2619  0.0201  0.2820  1131.1028  0.170709 -366.013020 -366.004055 -366.003110 -366.046072  34.505 -1977.895818 -1990.046275 -2001.307551 -1842.643783
63104    gdb_63105               CC1(C)C2CNC12C#N       2.18467    1.686410    1.197760   3.8209   81.69 -0.2332  0.0067  0.2399  1104.1031  0.159110 -382.044722 -382.035815 -382.034871 -382.077785  33.923 -1849.184937 -1860.482609 -1871.151517 -1720.317179
63105    gdb_63106               CC1(C)C2COC12C#C       2.21153    1.684840    1.203070   1.8761   83.91 -0.2266  0.0164  0.2430  1108.5096  0.156512 -385.818997 -385.809856 -385.808912 -385.852150  35.180 -1868.415578 -1879.567040 -1890.235948 -1739.964485
63106    gdb_63107               CC1(C)C2COC12C#N       2.20852    1.705400    1.211360   4.6956   77.90 -0.2553 -0.0056  0.2497  1081.8700  0.146340 -401.923848 -401.915079 -401.914135 -401.956834  33.030 -1785.606352 -1796.102068 -1806.177980 -1663.427840
63107    gdb_63108               CC1(C)C2NCC12C#N       2.21193    1.660160    1.179850   3.5129   81.58 -0.2348  0.0160  0.2508  1108.7842  0.159272 -382.046571 -382.037678 -382.036734 -382.079618  33.887 -1850.345201 -1861.651658 -1872.320566 -1721.467403
63108    gdb_63109               CC1(C)C2OCC12C#C       2.24556    1.642170    1.172830   1.1172   83.39 -0.2309  0.0308  0.2617  1117.9803  0.156660 -385.819662 -385.810526 -385.809582 -385.852803  35.176 -1868.832871 -1879.987471 -1890.656379 -1740.374249
63109    gdb_63110               CC1(C)C2OCC12C#N       2.24190    1.662580    1.181650   3.1347   77.59 -0.2593  0.0093  0.2686  1090.4351  0.146549 -401.926508 -401.917758 -401.916814 -401.959476  32.954 -1787.275526 -1797.783165 -1807.859077 -1665.085719
63110    gdb_63111               CC1(C)N2CCC12C#C       2.27742    1.653200    1.185830   1.6252   87.27 -0.2254  0.0204  0.2458  1128.2239  0.169036 -365.942504 -365.933317 -365.932372 -365.975591  35.895 -1933.646393 -1945.657543 -1956.918819 -1798.416321
63111    gdb_63112               CC1(C)N2CCC12C#N       2.27059    1.674380    1.193850   4.5965   81.25 -0.2511  0.0001  0.2512  1101.4720  0.158835 -382.048730 -382.039904 -382.038960 -382.081665  33.754 -1851.699993 -1863.048493 -1873.717401 -1722.751913
63112    gdb_63113               CC1(N)C2CNC12C#N       2.21984    1.695050    1.211750   4.3780   78.34 -0.2301  0.0120  0.2421  1077.7626  0.148187 -398.089144 -398.080387 -398.079443 -398.122025  33.532 -1728.455970 -1738.958588 -1749.034500 -1605.851379
63113    gdb_63114               CC1(N)C2COC12C#N       2.24528    1.712620    1.225580   5.3878   74.61 -0.2493 -0.0004  0.2489  1055.7580  0.135396 -417.968098 -417.959482 -417.958538 -418.000893  32.654 -1664.769454 -1674.471998 -1683.954914 -1548.848462
63114    gdb_63115               CC1(N)C2NCC12C#N       2.24818    1.677680    1.186340   4.0128   78.25 -0.2256  0.0117  0.2372  1082.3361  0.148134 -398.087982 -398.079146 -398.078202 -398.120963  33.661 -1727.726805 -1738.179850 -1748.255762 -1605.184965
63115    gdb_63116               CC1(N)C2OCC12C#N       2.27881    1.680840    1.188300   3.1860   74.27 -0.2375  0.0052  0.2427  1063.8415  0.135343 -417.968025 -417.959295 -417.958351 -418.000995  32.770 -1664.723646 -1674.354654 -1683.837570 -1548.912468
63116    gdb_63117               CC1(O)C2CCC12C#C       2.21275    1.658910    1.184740   2.1370   84.10 -0.2251  0.0398  0.2649  1114.5397  0.156892 -385.826514 -385.817394 -385.816450 -385.859519  35.687 -1873.132563 -1884.297203 -1894.966111 -1744.588599
63117    gdb_63118               CC1(O)C2CCC12C#N       2.21304    1.680520    1.194210   5.7066   78.00 -0.2621  0.0198  0.2819  1086.5490  0.146761 -401.934876 -401.926117 -401.925172 -401.967747  33.482 -1792.526522 -1803.028512 -1813.103797 -1670.275846
63118    gdb_63119               CC1(O)C2CNC12C#N       2.22133    1.709330    1.218620   3.5012   74.70 -0.2325  0.0054  0.2379  1057.5153  0.135320 -417.968907 -417.960268 -417.959324 -418.001753  32.780 -1665.277109 -1674.965221 -1684.448137 -1549.388119
63119    gdb_63120               CC1(O)C2COC12C#C       2.25023    1.712270    1.224750   0.5606   76.85 -0.2264  0.0121  0.2385  1060.1447  0.132662 -421.743140 -421.734175 -421.733231 -421.776239  34.105 -1684.481395 -1693.965566 -1703.448482 -1569.111355
63120    gdb_63121               CC1(O)C2COC12C#N       2.24637    1.727260    1.231190   4.1564   70.97 -0.2505 -0.0076  0.2429  1035.8880  0.122585 -437.847355 -437.838866 -437.837922 -437.880114  31.852 -1601.273074 -1610.166759 -1619.056679 -1492.067055
63121    gdb_63122               CC1(O)C2NCC12C#N       2.26009    1.684720    1.201410   3.3051   74.64 -0.2393  0.0131  0.2524  1060.9530  0.135361 -417.970965 -417.962305 -417.961361 -418.003833  32.819 -1666.568523 -1676.243456 -1685.726372 -1550.693338
63122    gdb_63123               CC1(O)C2OCC12C#C       2.29425    1.661800    1.186980   1.0418   76.45 -0.2281  0.0314  0.2595  1074.0788  0.132798 -421.740412 -421.731525 -421.730581 -421.773335  34.079 -1682.769550 -1692.302667 -1701.785583 -1567.289069
63123    gdb_63124               CC1(O)C2OCC12C#N       2.29109    1.686540    1.203500   2.9861   70.70 -0.2638  0.0059  0.2697  1042.6820  0.122652 -437.849875 -437.841360 -437.840416 -437.882684  31.848 -1602.854396 -1611.731766 -1620.621686 -1493.679753
63124    gdb_63125               CC1(C)C2CCC12C=O       2.19751    1.540330    1.145330   3.3600   85.22 -0.2388 -0.0173  0.2215  1172.2560  0.181350 -387.083703 -387.074532 -387.073588 -387.117040  35.275 -2034.178355 -2047.088098 -2058.942998 -1892.471763
63125    gdb_63126               CC1(C)C2COC12C=O       2.28315    1.566700    1.183230   4.4623   78.38 -0.2393 -0.0274  0.2119  1120.5903  0.157008 -422.996108 -422.987140 -422.986196 -423.029375  33.754 -1842.878471 -1854.137865 -1864.806773 -1714.242891
63126    gdb_63127               CC1(C)C2OCC12C=O       2.27324    1.548510    1.149260   3.0073   77.91 -0.2435 -0.0271  0.2165  1131.4345  0.157180 -422.998398 -422.989422 -422.988477 -423.031673  33.747 -1844.315467 -1855.569841 -1866.238121 -1715.684907
63127    gdb_63128               CC1(C)N2CCC12C=O       2.30599    1.550220    1.163230   3.0063   81.27 -0.2372 -0.0318  0.2054  1141.4894  0.169385 -403.120797 -403.111701 -403.110757 -403.154128  34.616 -1908.851003 -1920.918628 -1932.180532 -1773.518019
63128    gdb_63129               CC1(O)C2CCC12C=O       2.24014    1.570620    1.160310   4.4219   77.87 -0.2354 -0.0158  0.2196  1123.0454  0.157390 -423.009132 -423.000133 -422.999189 -423.042326  34.296 -1851.051149 -1862.291090 -1872.959998 -1722.369760
63129    gdb_63130               CC1(O)C2COC12C=O       2.32562    1.595220    1.198360   5.3886   71.08 -0.2382 -0.0265  0.2117  1072.1828  0.133026 -458.920044 -458.911241 -458.910296 -458.953192  32.781 -1658.814394 -1668.399594 -1677.881882 -1543.219079
63130    gdb_63131               CC1(O)C2OCC12C=O       2.31709    1.578360    1.163440   3.6472   70.54 -0.2397 -0.0251  0.2146  1082.9902  0.133310 -458.922232 -458.913466 -458.912522 -458.955328  32.697 -1660.187384 -1669.795801 -1679.278717 -1544.559438
63131    gdb_63132               CC1(C)C2CCC1C2=O       2.27571    1.842920    1.337040   2.9592   81.72 -0.2291 -0.0006  0.2285  1053.1335  0.183079 -387.103398 -387.094975 -387.094031 -387.135670  33.756 -2046.537145 -2059.916264 -2071.771164 -1904.162255
63132    gdb_63133               CC1(C)C2COC1C2=O       2.33993    1.888660    1.351140   2.8472   74.86 -0.2255 -0.0182  0.2073  1009.6742  0.158710 -423.015077 -423.006807 -423.005863 -423.047318  32.415 -1854.781690 -1866.479085 -1877.147993 -1725.502285
63133    gdb_63134               CC1(O)C2CCC1C2=O       2.34275    1.855980    1.360800   3.8466   74.64 -0.2291  0.0018  0.2309  1006.9576  0.159212 -423.030726 -423.022541 -423.021597 -423.062777  32.693 -1864.601578 -1876.352311 -1887.021219 -1735.202947
63134    gdb_63135               CC1(O)C2COC1C2=O       2.41555    1.898350    1.375070   3.3179   67.87 -0.2253 -0.0168  0.2085   964.0529  0.134909 -458.941198 -458.933210 -458.932266 -458.973165  31.268 -1672.088719 -1682.185339 -1691.668255 -1555.752316
63135    gdb_63136               CC1(C)C2CCC1C=C2       2.29878    1.931250    1.547230   0.2287   88.35 -0.2306  0.0243  0.2549  1019.1413  0.207932 -351.170428 -351.162336 -351.161391 -351.202070  34.217 -2224.932306 -2240.296864 -2253.337128 -2069.047148
63136    gdb_63137               CC1(C)C2COC1C=C2       2.37375    1.994360    1.573120   1.4392   81.29 -0.2355  0.0094  0.2448   972.0702  0.183797 -387.090089 -387.082196 -387.081251 -387.121634  32.759 -2038.185628 -2051.897327 -2063.751599 -1895.354539
63137    gdb_63138               CC1(O)C2CCC1C=C2       2.33706    1.968060    1.579940   1.4290   81.16 -0.2284  0.0278  0.2563   971.8570  0.184066 -387.098150 -387.090206 -387.089262 -387.129675  33.228 -2043.243978 -2056.923674 -2068.778574 -1900.400339
63138    gdb_63139               CC1(O)C2COC1C=C2       2.41249    2.033030    1.605340   0.9811   74.18 -0.2307  0.0121  0.2427   925.5296  0.159862 -423.016689 -423.008965 -423.008021 -423.048084  31.754 -1855.793234 -1867.833249 -1878.502157 -1725.982957
63139    gdb_63140                CC1(C)C2CCC1CC2       2.15369    1.867040    1.497020   0.0326   90.19 -0.2790  0.0713  0.3503  1075.4781  0.232471 -352.386642 -352.378263 -352.377319 -352.418664  35.314 -2360.265917 -2377.227485 -2391.454369 -2191.248250
63140    gdb_63141                CC1(C)C2CCC1OC2       2.23018    1.920080    1.523340   1.5512   83.38 -0.2352  0.0749  0.3100  1027.2692  0.208123 -388.309561 -388.301334 -388.300390 -388.341498  33.976 -2175.563663 -2190.842879 -2203.883772 -2019.607596
63141    gdb_63142                CC1(C)C2COC1CO2       2.30365    1.980350    1.550540   1.3486   76.50 -0.2424  0.0819  0.3243   979.4259  0.183824 -424.230112 -424.222082 -424.221138 -424.261914  32.581 -1989.375467 -2003.000570 -2014.855470 -1846.449625
63142    gdb_63143                CC1(C)C2COC1OC2       2.30718    1.981750    1.553060   2.4325   76.14 -0.2475  0.0783  0.3257   979.1033  0.184136 -424.237150 -424.229111 -424.228167 -424.269110  32.379 -1993.791876 -2007.411331 -2019.266231 -1850.965180
63143    gdb_63144                CC1(O)C2CCC1CC2       2.18421    1.912720    1.533380   1.3051   83.19 -0.2547  0.0654  0.3201  1025.8645  0.208546 -388.318881 -388.310685 -388.309741 -388.350663  34.368 -2181.412047 -2196.710716 -2209.751608 -2025.358716
63144    gdb_63145                CC1(O)C2CCC1OC2       2.26993    1.956490    1.555610   1.5715   75.97 -0.2407  0.0706  0.3113   978.6831  0.184737 -424.241408 -424.233556 -424.232612 -424.273026  32.562 -1996.463809 -2010.200609 -2022.055509 -1853.422505
63145    gdb_63146                CC1(O)C2COC1CO2       2.34394    2.018120    1.582250   0.5376   69.21 -0.2395  0.0789  0.3184   931.6338  0.160545 -460.160238 -460.152626 -460.151682 -460.191666  31.083 -1809.195671 -1821.305339 -1831.974247 -1679.150078
63146    gdb_63147                CC1(O)C2COC1OC2       2.35040    2.017820    1.587000   1.6012   68.90 -0.2482  0.0761  0.3243   930.9060  0.160777 -460.167631 -460.160017 -460.159073 -460.199136  30.955 -1813.834845 -1825.943258 -1836.612166 -1683.837570
63147    gdb_63148               CC1(C)C2CCC2C1=O       2.28502    1.613730    1.312470   2.7554   82.29 -0.2296 -0.0162  0.2135  1102.1284  0.181571 -387.092067 -387.082971 -387.082027 -387.125911  34.566 -2039.426840 -2052.383646 -2064.238546 -1898.038395
63148    gdb_63149               CC1(C)C2CCN2C1=O       2.38243    1.618340    1.343630   3.4929   78.96 -0.2336  0.0024  0.2361  1073.6225  0.170733 -403.147632 -403.138834 -403.137890 -403.180789  33.330 -1925.690207 -1937.944830 -1949.206734 -1790.248036
63149    gdb_63150               CC1(C)C2COC2C1=O       2.33636    1.653920    1.334830   3.6909   75.29 -0.2295 -0.0323  0.1973  1052.4401  0.157881 -423.006933 -422.998161 -422.997217 -423.040330  32.797 -1849.671256 -1861.053642 -1871.722550 -1721.117252
63150    gdb_63151               CC1(C)C2OCC2C1=O       2.31906    1.675100    1.348600   1.9803   75.25 -0.2404 -0.0268  0.2135  1047.4348  0.157743 -423.014500 -423.005710 -423.004766 -423.047788  32.868 -1854.419617 -1865.790707 -1876.459615 -1725.797215
63151    gdb_63152               CC1(C)N2CCC2C1=O       2.29677    1.673460    1.338850   1.8578   78.98 -0.2252 -0.0244  0.2007  1070.3601  0.169709 -403.127068 -403.118088 -403.117144 -403.160890  33.802 -1912.786111 -1924.926528 -1936.188432 -1777.761235
63152    gdb_63153               CC1(O)C2CCC2C1=O       2.31363    1.656610    1.308820   2.0123   75.24 -0.2301 -0.0268  0.2034  1057.9438  0.157946 -423.016232 -423.007426 -423.006482 -423.049944  33.363 -1855.506462 -1866.867513 -1877.536421 -1727.150124
63153    gdb_63154               CC1(O)C2CCN2C1=O       2.39171    1.650730    1.335580   2.9419   71.90 -0.2309 -0.0110  0.2198  1033.3880  0.146790 -439.070194 -439.061565 -439.060621 -439.103283  32.329 -1740.763932 -1751.346871 -1761.422783 -1618.394029
63154    gdb_63155               CC1(O)C2COC2C1=O       2.36840    1.687060    1.339870   2.5698   68.38 -0.2321 -0.0420  0.1901  1008.5967  0.134157 -458.931238 -458.922735 -458.921791 -458.964446  31.629 -1665.838730 -1675.612182 -1685.095098 -1550.281065
63155    gdb_63156               CC1(O)C2OCC2C1=O       2.35181    1.711400    1.350150   0.6585   68.20 -0.2407 -0.0378  0.2028  1004.2308  0.134112 -458.937696 -458.929191 -458.928247 -458.970739  31.676 -1669.891183 -1679.663380 -1689.146296 -1554.229979
63156    gdb_63157               CC1(C)C2CCC=CC12       2.94031    1.286030    1.184910   0.2399   91.67 -0.2235  0.0239  0.2473  1205.0861  0.206984 -351.167343 -351.158466 -351.157522 -351.200199  35.465 -2222.996441 -2237.868404 -2250.909296 -2067.873078
63157    gdb_63158               CC1(C)C2COC=NC12       2.94927    1.410290    1.327020   2.1156   79.52 -0.2295  0.0235  0.2530  1078.2441  0.171752 -403.152917 -403.144303 -403.143359 -403.185828  32.854 -1929.006592 -1941.376677 -1952.638581 -1793.410054
63158    gdb_63159               CC1(C)C2OCC=CC12       3.04313    1.344130    1.243890   1.1054   84.90 -0.2268  0.0138  0.2406  1137.1140  0.182395 -387.084449 -387.075672 -387.074727 -387.117308  34.176 -2034.646477 -2047.803458 -2059.657730 -1892.639935
63159    gdb_63160               CC1(O)C2CCC=CC12       2.97979    1.294660    1.188280   1.1057   84.25 -0.2186  0.0210  0.2396  1155.5218  0.183331 -387.092574 -387.083999 -387.083055 -387.125160  34.318 -2039.744987 -2053.028725 -2064.883625 -1897.567136
63160    gdb_63161               CC1(O)C2COC=NC12       2.97397    1.426460    1.344270   1.0040   72.24 -0.2281  0.0188  0.2469  1026.0238  0.148013 -439.077993 -439.069698 -439.068753 -439.110550  31.725 -1745.657874 -1756.450402 -1766.525686 -1622.954137
63161    gdb_63162               CC1(O)C2OCC=CC12       3.08591    1.352060    1.247760   0.6564   77.21 -0.2285  0.0114  0.2399  1088.5172  0.158660 -423.009058 -423.000564 -422.999620 -423.041662  33.055 -1851.004713 -1862.561546 -1873.230454 -1721.953094
63162    gdb_63163                CC1(C)C2CCCC12C       2.15928    1.572260    1.256410   0.1104   92.38 -0.2455  0.0794  0.3249  1198.2047  0.229273 -352.369823 -352.359957 -352.359012 -352.403636  38.474 -2349.711843 -2365.740305 -2379.966562 -2181.818045
63163    gdb_63164                CC1(C)C2CCCC12O       2.24047    1.580450    1.273560   1.4402   85.15 -0.2326  0.0736  0.3061  1148.0511  0.205557 -388.296206 -388.286637 -388.285693 -388.329669  37.372 -2167.183280 -2181.620380 -2194.661272 -2012.184792
63164    gdb_63165                CC1(C)C2CCOC12C       2.28172    1.604390    1.285140   1.3058   85.63 -0.2259  0.0804  0.3064  1144.8746  0.204849 -388.293840 -388.284213 -388.283269 -388.327456  37.085 -2165.698594 -2180.099298 -2193.140190 -2010.796115
63165    gdb_63166                CC1(C)C2COCC12C       2.22121    1.636530    1.284670   1.5604   85.52 -0.2410  0.0833  0.3243  1138.2814  0.205553 -388.293542 -388.284112 -388.283168 -388.326771  36.683 -2165.511596 -2180.035919 -2193.076812 -2010.366271
63166    gdb_63167                CC1(C)C2COCC12O       2.30726    1.639500    1.303110   1.4184   78.38 -0.2415  0.0691  0.3105  1089.0525  0.181747 -424.217902 -424.208768 -424.207824 -424.250783  35.597 -1981.713583 -1994.645916 -2006.500816 -1839.464822
63167    gdb_63168                CC1(C)C2OCCC12C       2.25707    1.610720    1.264030   1.4728   85.40 -0.2269  0.0826  0.3095  1149.3192  0.205067 -388.289026 -388.279426 -388.278482 -388.322655  36.939 -2162.677766 -2177.095412 -2190.136304 -2007.783444
63168    gdb_63169                CC1(C)C2OCCC12O       2.33983    1.617380    1.282840   1.3548   78.28 -0.2266  0.0693  0.2959  1100.0944  0.181250 -424.213535 -424.204226 -424.203281 -424.246814  35.877 -1978.973251 -1991.795770 -2003.650042 -1836.974239
63169    gdb_63170                CC1(C)C2OCOC12C       2.33196    1.668070    1.310720   1.2951   78.42 -0.2387  0.0840  0.3227  1092.3168  0.180741 -424.215094 -424.205676 -424.204732 -424.248602  35.560 -1979.951537 -1992.705658 -2004.560558 -1838.096225
63170    gdb_63171                CC1(O)C2CCCC12C       2.20997    1.588040    1.272480   1.3509   85.28 -0.2378  0.0717  0.3094  1147.6345  0.205435 -388.297924 -388.288331 -388.287387 -388.331381  37.445 -2168.261341 -2182.683380 -2195.724272 -2013.259088
63171    gdb_63172                CC1(O)C2CCCC12O       2.29146    1.602360    1.285710   2.3737   77.81 -0.2196  0.0633  0.2828  1098.5126  0.182114 -424.224953 -424.215851 -424.214907 -424.257919  35.899 -1986.138149 -1999.090562 -2010.945462 -1843.942727
63172    gdb_63173                CC1(O)C2CCOC12C       2.32928    1.620080    1.299090   2.3071   78.50 -0.2296  0.0748  0.3044  1095.9566  0.181098 -424.220154 -424.210801 -424.209856 -424.253465  36.006 -1983.126733 -1995.921641 -2007.775914 -1841.147802
63173    gdb_63174                CC1(O)C2COCC12C       2.27757    1.653780    1.301330   1.2943   78.42 -0.2418  0.0737  0.3155  1087.6207  0.181657 -424.220909 -424.211729 -424.210785 -424.253861  35.666 -1983.600502 -1996.503970 -2008.358870 -1841.396295
63174    gdb_63175                CC1(O)C2COCC12O       2.36568    1.662150    1.318060   2.5885   70.98 -0.2316  0.0595  0.2911  1038.8552  0.158218 -460.145545 -460.136805 -460.135861 -460.178058  34.238 -1799.975681 -1811.377520 -1822.046428 -1670.610936
63175    gdb_63176                CC1(O)C2OCCC12C       2.31128    1.627730    1.276440   0.4233   78.20 -0.2224  0.0710  0.2934  1099.8513  0.181349 -424.215995 -424.206716 -424.205772 -424.249210  35.835 -1980.516923 -1993.358267 -2005.213167 -1838.477751
63176    gdb_63177                CC1(O)C2OCCC12O       2.39744    1.636560    1.290970   1.2082   70.81 -0.2224  0.0582  0.2806  1052.3695  0.157849 -460.140878 -460.132003 -460.131059 -460.173717  34.437 -1797.047097 -1808.364221 -1819.033129 -1667.886919
63177    gdb_63178                CC1(O)C2OCOC12C       2.38001    1.689030    1.325660   1.0035   71.28 -0.2346  0.0700  0.3045  1043.0713  0.156959 -460.140738 -460.131590 -460.130646 -460.173972  34.464 -1796.959245 -1808.105060 -1818.773968 -1668.046934
63178    gdb_63179                CC1(C)C2CCCCC12       2.70704    1.264700    1.167810   0.1422   92.33 -0.2471  0.0773  0.3243  1255.1957  0.230905 -352.370480 -352.361258 -352.360314 -352.403634  36.958 -2350.124116 -2366.556695 -2380.783579 -2181.816790
63179    gdb_63180                CC1(C)C2CCCOC12       3.00786    1.246940    1.164810   1.2291   85.92 -0.2370  0.0838  0.3209  1220.6816  0.206575 -388.287959 -388.278827 -388.277883 -388.321339  35.531 -2162.008213 -2176.719534 -2189.760426 -2006.957642
63180    gdb_63181                CC1(C)C2CCOCC12       2.80658    1.321920    1.233030   1.2194   85.45 -0.2396  0.0805  0.3201  1177.4437  0.207115 -388.291850 -388.282997 -388.282053 -388.324610  35.211 -2164.449851 -2179.336247 -2192.377139 -2009.010224
63181    gdb_63182                CC1(C)C2COCCN12       2.89089    1.357540    1.271590   0.2654   82.26 -0.2141  0.0862  0.3003  1138.2324  0.195048 -404.327620 -404.318880 -404.317936 -404.360304  34.497 -2038.291677 -2052.359801 -2064.807697 -1889.181733
63182    gdb_63183                CC1(C)C2COCOC12       2.92275    1.362520    1.277340   1.7427   78.38 -0.2425  0.0830  0.3256  1118.9279  0.183186 -424.216224 -424.207621 -424.206676 -424.248851  33.585 -1980.660622 -1993.926163 -2005.780435 -1838.252475
63183    gdb_63184                CC1(C)C2OCCOC12       2.94599    1.353140    1.252730   0.7474   78.92 -0.2218  0.0834  0.3052  1133.0453  0.182088 -424.203092 -424.194055 -424.193111 -424.236673  34.184 -1972.420174 -1985.413376 -1997.268276 -1830.610670
63184    gdb_63185                CC1(O)C2CCCCC12       2.73540    1.273950    1.174360   1.3718   84.89 -0.2368  0.0760  0.3128  1203.8523  0.207116 -388.296186 -388.287229 -388.286285 -388.329095  35.883 -2167.170730 -2181.991865 -2195.032757 -2011.824602
63185    gdb_63186                CC1(O)C2CCCOC12       2.87274    1.310700    1.201590   0.9942   78.00 -0.2160  0.0736  0.2897  1148.2310  0.182700 -424.210953 -424.202041 -424.201097 -424.244393  34.509 -1977.353023 -1990.424663 -2002.279563 -1835.455040
63186    gdb_63187                CC1(O)C2CCOCC12       2.83566    1.333890    1.240850   0.7226   78.02 -0.2375  0.0772  0.3147  1125.9855  0.183365 -424.216947 -424.208372 -424.207428 -424.249471  34.106 -1981.114311 -1994.397422 -2006.252322 -1838.641531
63187    gdb_63188                CC1(O)C2COCOC12       2.95270    1.374860    1.286860   0.6548   71.00 -0.2353  0.0770  0.3123  1067.8296  0.159472 -460.140851 -460.132560 -460.131616 -460.173187  32.441 -1797.030154 -1808.713744 -1819.382652 -1667.554339
63188    gdb_63189                CC1(O)C2OCCOC12       2.96449    1.364440    1.262170   1.5867   71.47 -0.2243  0.0749  0.2992  1082.6632  0.158409 -460.126752 -460.118053 -460.117109 -460.159952  33.013 -1788.182904 -1799.610471 -1810.279379 -1659.249258
63189    gdb_63190             CC1(C)C=C2CC3C2C13       3.17709    1.503140    1.425300   0.9176   89.17 -0.2066 -0.0278  0.1787  1043.2454  0.182140 -349.859691 -349.851691 -349.850746 -349.891424  33.101 -2030.284662 -2043.929845 -2055.784117 -1887.827569
63190    gdb_63191             CC1(C)C=C2CC3C2N13       3.17811    1.584020    1.508280   0.7729   85.11 -0.2071 -0.0415  0.1656   994.6196  0.170034 -365.894233 -365.886285 -365.885340 -365.925932  32.549 -1903.355906 -1916.144540 -1927.405816 -1767.254852
63191    gdb_63192             CC1(C)C=C2CN3C2C13       3.21665    1.530340    1.449210   1.0318   85.59 -0.2086 -0.0348  0.1737  1014.4297  0.170438 -365.893757 -365.885804 -365.884860 -365.925510  32.404 -1903.057212 -1915.842708 -1927.104612 -1766.990043
63192    gdb_63193             CC1(C)N=C2CC3C1N23       3.32481    1.565760    1.487290   2.0223   80.27 -0.2344 -0.0403  0.1941   985.3425  0.158954 -381.978767 -381.970997 -381.970053 -382.010369  31.354 -1807.797581 -1819.808730 -1830.477638 -1678.013032
63193    gdb_63194             CC1(C)N=C2NC3C2C13       3.27005    1.558160    1.469570   3.4101   81.02 -0.2210 -0.0498  0.1713   988.8593  0.158020 -381.938988 -381.931118 -381.930174 -381.970638  32.110 -1782.835900 -1794.784299 -1805.453207 -1653.081472
63194    gdb_63195             CC1(C)N=C2OC3C2C13       3.27606    1.578370    1.481080   3.5262   76.46 -0.2154 -0.0534  0.1619   966.0021  0.144942 -401.817725 -401.809843 -401.808899 -401.849439  31.783 -1719.013215 -1730.065531 -1740.141443 -1596.036511
63195    gdb_63196             CC1(O)C=C2CC3C2C13       3.29395    1.504820    1.429430   1.7142   81.66 -0.2183 -0.0387  0.1796   999.1024  0.158587 -385.789347 -385.781600 -385.780655 -385.820901  31.937 -1849.809936 -1861.836146 -1872.504426 -1720.355457
63196    gdb_63197             CC1(O)C=C2CN3C2C13       3.30506    1.545880    1.462720   1.5896   78.62 -0.2164 -0.0454  0.1710   968.7040  0.146214 -401.820461 -401.812383 -401.811439 -401.853138  31.530 -1720.730079 -1731.659404 -1741.735316 -1598.357667
63197    gdb_63198             CC1(C=CC(=O)C1=O)C       2.58417    1.518370    1.205730   5.0158   75.68 -0.2299 -0.0921  0.1377  1076.6455  0.134417 -421.873669 -421.864924 -421.863980 -421.907041  32.383 -1766.389517 -1776.011740 -1785.494656 -1651.190787
63198    gdb_63199             CC1(O)C=CC(=O)C1=O       2.64095    1.541040    1.217960   3.7910   68.44 -0.2374 -0.0989  0.1385  1029.3487  0.110553 -457.797196 -457.788679 -457.787735 -457.830438  31.256 -1582.068788 -1590.056350 -1598.353274 -1479.903420
63199    gdb_63200               CC1(C)C=CC2CC1C2       2.60786    1.540340    1.495180   0.1826   89.82 -0.2308  0.0227  0.2535  1071.1779  0.207417 -351.159715 -351.151468 -351.150523 -351.191553  34.558 -2218.209802 -2233.477096 -2246.517361 -2062.447635
63200    gdb_63201               CC1(C)C=CC2CC1O2       2.65924    1.587000    1.543580   1.6191   82.29 -0.2326  0.0067  0.2393  1021.5761  0.183277 -387.082205 -387.074128 -387.073184 -387.113991  33.158 -2033.238347 -2046.834584 -2058.689484 -1890.558488
63201    gdb_63202               CC1(O)C=CC2CC1C2       2.66663    1.574490    1.515090   1.1694   82.82 -0.2376  0.0130  0.2506  1022.5873  0.183619 -387.088031 -387.079919 -387.078975 -387.119836  33.521 -2036.894214 -2050.468489 -2062.323389 -1894.226278
63202    gdb_63203               CC1(O)C=CC2CC1O2       2.71924    1.619600    1.561610   1.5863   75.29 -0.2344  0.0010  0.2355   974.4273  0.159403 -423.009042 -423.001095 -423.000151 -423.040812  32.167 -1850.994673 -1862.894753 -1873.563661 -1721.419712
63203    gdb_63204               CC1(C)C=CC2CCC12       2.69377    1.487970    1.275670   0.1207   90.32 -0.2338  0.0258  0.2596  1137.3505  0.206714 -351.164581 -351.155938 -351.154994 -351.197159  34.999 -2221.263261 -2236.282061 -2249.322953 -2065.965451
63204    gdb_63205               CC1(C)C=CC2COC12       2.68331    1.588680    1.329420   1.5237   83.35 -0.2415  0.0185  0.2600  1073.3147  0.182957 -387.089638 -387.081226 -387.080282 -387.122126  33.243 -2037.902621 -2051.288643 -2063.143543 -1895.663273
63205    gdb_63206               CC1(C)C=CC2OCC12       2.75980    1.502360    1.287570   1.9956   82.52 -0.2391  0.0114  0.2505  1091.3179  0.183048 -387.085745 -387.077353 -387.076409 -387.118304  33.229 -2035.459728 -2048.858301 -2060.713201 -1893.264934
63206    gdb_63207               CC1(O)C=CC2CCC12       2.74931    1.509790    1.286710   1.1834   83.33 -0.2421  0.0150  0.2571  1090.4091  0.182828 -387.092647 -387.084128 -387.083184 -387.125213  34.019 -2039.790796 -2053.109674 -2064.964574 -1897.600394
63207    gdb_63208               CC1(O)C=CC2COC12       2.72755    1.615020    1.342280   1.9695   76.25 -0.2477  0.0079  0.2556  1026.3337  0.159044 -423.016685 -423.008364 -423.007419 -423.049222  32.283 -1855.790724 -1867.456116 -1878.124397 -1726.697063
63208    gdb_63209               CC1(O)C=CC2OCC12       2.81375    1.525390    1.299420   2.1827   75.59 -0.2421  0.0014  0.2436  1044.1813  0.159166 -423.013212 -423.004971 -423.004027 -423.045710  32.222 -1853.611385 -1865.326978 -1875.995886 -1724.493251
63209    gdb_63210               CC1(C=CC=CC=C1)C       2.66983    1.502120    1.249780   0.2077   93.04 -0.2117 -0.0328  0.1790  1120.3918  0.183286 -349.979721 -349.971208 -349.970263 -350.011931  34.494 -2105.604567 -2118.927838 -2130.782111 -1963.446796
63210    gdb_63211               CC1(O)C=CC=CC=C1       2.70923    1.516640    1.257850   1.2484   85.58 -0.2159 -0.0359  0.1800  1072.5175  0.159374 -385.908119 -385.899806 -385.898862 -385.940209  33.465 -1924.340435 -1936.011475 -1946.680383 -1795.222300
63211    gdb_63212               CC1(C=CCC12CC2)C       2.03453    1.810490    1.347930   0.0860   89.95 -0.2341  0.0290  0.2632  1111.7285  0.205641 -351.160170 -351.151201 -351.150257 -351.193172  36.335 -2218.495319 -2233.309551 -2246.350443 -2063.463573
63212    gdb_63213               CC1(C)C=CCC11CO1       2.07432    1.863530    1.371100   1.6842   82.79 -0.2437  0.0228  0.2666  1064.8666  0.181455 -387.088590 -387.079750 -387.078806 -387.121538  34.859 -2037.244992 -2050.362440 -2062.217340 -1895.294298
63213    gdb_63214             CC1(C2(CC2)OC=N1)C       2.19808    1.817500    1.408330   1.5222   78.70 -0.2345  0.0254  0.2599  1037.0494  0.170292 -403.157241 -403.148596 -403.147652 -403.190579  33.834 -1931.719941 -1944.070573 -1955.332477 -1796.391350
63214    gdb_63215               CC1(O)C=CCC11CC1       2.07306    1.865480    1.367110   1.3947   83.17 -0.2417  0.0232  0.2649  1063.5238  0.181810 -387.089069 -387.080212 -387.079267 -387.122057  35.329 -2037.545568 -2050.652349 -2062.506621 -1895.619975
63215    gdb_63216               CC1(O)C=CCC11CN1       2.08532    1.890630    1.368830   1.4445   79.59 -0.2397  0.0086  0.2483  1041.2182  0.171337 -403.136109 -403.127641 -403.126697 -403.168714  33.916 -1918.459420 -1930.921122 -1942.183026 -1782.670865
63216    gdb_63217               CC1(O)C=CCC11CO1       2.12384    1.935410    1.401870   2.2460   75.53 -0.2510  0.0143  0.2653  1010.7435  0.158223 -423.019893 -423.011500 -423.010556 -423.052271  33.325 -1857.803773 -1869.423985 -1880.092893 -1728.610337
63217    gdb_63218                CC1(C)C=CCC1C#C       2.22819    1.550760    1.160220   0.5731   89.33 -0.2425  0.0214  0.2639  1163.9194  0.180967 -349.941834 -349.932434 -349.931490 -349.975332  36.698 -2081.830133 -2094.596804 -2106.451704 -1940.480594
63218    gdb_63219                CC1(C)C=CCC1C#N       2.22209    1.571100    1.170040   3.9855   83.96 -0.2579  0.0070  0.2649  1136.0130  0.170818 -366.050993 -366.041966 -366.041022 -366.084332  34.553 -2001.724217 -2013.835768 -2025.097672 -1866.652277
63219    gdb_63220                CC1(C)N=CNC1C#C       2.34694    1.588750    1.233620   2.1653   81.74 -0.2278  0.0181  0.2459  1095.1869  0.158448 -382.053687 -382.044597 -382.043653 -382.087040  35.011 -1854.810555 -1865.993393 -1876.662301 -1726.124774
63220    gdb_63221                CC1(C)N=CNC1C#N       2.34785    1.609080    1.244700   2.8465   76.53 -0.2461 -0.0003  0.2458  1067.3532  0.148006 -398.160506 -398.151731 -398.150787 -398.193724  33.066 -1773.236268 -1783.727590 -1793.803502 -1650.843147
63221    gdb_63222                CC1(C)N=COC1C#C       2.33594    1.598690    1.218050   1.2829   77.95 -0.2521  0.0169  0.2691  1085.1239  0.145889 -401.933260 -401.924282 -401.923338 -401.967118  33.856 -1791.512467 -1801.877033 -1811.952945 -1669.881143
63222    gdb_63223                CC1(C)N=COC1C#N       2.33800    1.619400    1.232860   2.9253   72.73 -0.2750 -0.0045  0.2704  1056.7060  0.135425 -418.038166 -418.029511 -418.028567 -418.072143  31.873 -1708.737755 -1718.415826 -1727.898742 -1593.558478
63223    gdb_63224                CC1(O)C=CCC1C#C       2.26446    1.572350    1.166940   1.6101   82.26 -0.2465  0.0167  0.2632  1121.9442  0.157151 -385.868794 -385.859550 -385.858605 -385.902318  35.640 -1899.663643 -1910.750472 -1921.418753 -1771.445357
63224    gdb_63225                CC1(O)C=CCC1C#N       2.25942    1.594960    1.178520   4.2911   76.97 -0.2637  0.0023  0.2660  1093.0678  0.146881 -401.977898 -401.968964 -401.968020 -402.011390  33.546 -1819.523214 -1829.915390 -1839.991302 -1697.662221
63225    gdb_63226                CC1(C)C=CCC1C=O       2.13492    1.540200    1.159930   2.7978   83.84 -0.2380 -0.0191  0.2189  1165.6247  0.181129 -387.117126 -387.107803 -387.106859 -387.151298  35.345 -2055.151588 -2067.965950 -2079.820850 -1913.968966
63226    gdb_63227                CC1(C=CCN1C=O)C       2.28917    1.535660    1.155180   4.1238   81.50 -0.2348  0.0074  0.2421  1145.5319  0.170318 -403.192455 -403.183362 -403.182418 -403.226023  34.339 -1953.817042 -1965.886551 -1977.148455 -1818.632779
63227    gdb_63228                CC1(C)N=COC1C=O       2.39410    1.581250    1.251000   2.6604   72.54 -0.2522 -0.0347  0.2175  1066.9091  0.145858 -439.110317 -439.101404 -439.100460 -439.144661  32.584 -1765.941475 -1776.346202 -1786.422114 -1644.359097
63228    gdb_63229                CC1(O)C=CCC1C=O       2.18091    1.565020    1.172950   3.4344   77.06 -0.2452 -0.0211  0.2241  1118.2548  0.156991 -423.044704 -423.035453 -423.034509 -423.078940  34.440 -1873.372899 -1884.454708 -1895.123616 -1745.345375
63229    gdb_63230               CC1(C)C=CCC2CC12       2.39942    1.575250    1.311810   0.2685   90.51 -0.2353  0.0293  0.2646  1129.1985  0.206726 -351.167963 -351.159194 -351.158250 -351.200609  35.592 -2223.385496 -2238.325231 -2251.366123 -2068.130357
63230    gdb_63231               CC1(C)C=CCC2OC12       2.47529    1.597290    1.323770   1.7102   83.56 -0.2425  0.0258  0.2683  1088.9332  0.182611 -387.096610 -387.088038 -387.087094 -387.129247  34.001 -2042.277614 -2055.563234 -2067.418134 -1900.131765
63231    gdb_63232               CC1(C)C=CCN2CC12       2.47174    1.598690    1.344450   1.2417   87.04 -0.2206  0.0216  0.2423  1094.7490  0.194798 -367.201143 -367.192471 -367.191527 -367.233765  34.778 -2095.602074 -2109.713496 -2122.161392 -1946.709248
63232    gdb_63233               CC1(C)N=COC2CC12       2.53250    1.652440    1.369130   1.8564   78.93 -0.2426  0.0278  0.2703  1044.0546  0.171266 -403.153201 -403.144859 -403.143914 -403.185721  33.068 -1929.184804 -1941.725572 -1952.986848 -1793.342911
63233    gdb_63234               CC1(O)C=CCC2CC12       2.46940    1.590780    1.306940   1.6873   83.25 -0.2406  0.0163  0.2568  1087.2483  0.183166 -387.096639 -387.088108 -387.087164 -387.129124  34.450 -2042.295811 -2055.607160 -2067.462060 -1900.054581
63234    gdb_63235               CC1(O)C=CCC2NC12       2.50425    1.606040    1.309010   2.0612   80.17 -0.2363  0.0185  0.2548  1067.0423  0.171937 -403.139916 -403.131551 -403.130606 -403.172316  33.535 -1920.848347 -1933.374682 -1944.635958 -1784.931153
63235    gdb_63236               CC1(O)C=CCC2OC12       2.53846    1.616000    1.320190   2.2840   76.40 -0.2493  0.0098  0.2590  1046.0812  0.159073 -423.024093 -423.015790 -423.014846 -423.056513  32.814 -1860.439311 -1872.115998 -1882.784906 -1731.272231
63236    gdb_63237               CC1(O)C=CCN2CC12       2.53150    1.628430    1.362530   2.4463   80.14 -0.2243  0.0064  0.2307  1047.3062  0.170888 -403.127452 -403.118927 -403.117983 -403.160090  33.773 -1913.027075 -1925.453008 -1936.714912 -1777.259228
63237    gdb_63238                CC1(C=CCCC1=O)C       2.19697    1.644580    1.244380   2.5486   84.16 -0.2342 -0.0113  0.2229  1126.0458  0.182184 -387.134790 -387.125640 -387.124695 -387.168441  35.137 -2066.235907 -2079.158828 -2091.013100 -1924.726353
63238    gdb_63239                CC1(C=CCNC1=O)C       2.25485    1.692490    1.228300   3.3958   81.53 -0.2382  0.0149  0.2531  1103.9771  0.171571 -403.204072 -403.195033 -403.194089 -403.237873  34.330 -1961.106815 -1973.210208 -1984.472112 -1826.068760
63239    gdb_63240                CC1(C)C=CCOC1=N       2.24189    1.720530    1.257990   2.7440   82.28 -0.2509  0.0132  0.2642  1093.2283  0.170742 -403.171404 -403.162315 -403.161371 -403.205586  34.288 -1940.607351 -1952.679369 -1963.941273 -1805.808377
63240    gdb_63241                CC1(C=CCOC1=O)C       2.26522    1.722990    1.247970   3.9525   77.59 -0.2596  0.0052  0.2648  1079.0550  0.158546 -423.074158 -423.065179 -423.064235 -423.108469  33.396 -1891.855549 -1903.108040 -1913.776948 -1763.875088
63241    gdb_63242              CC1(C(=O)COC=N1)C       2.27850    1.729980    1.274910   1.3365   72.89 -0.2364 -0.0339  0.2025  1047.8166  0.146526 -439.116490 -439.107556 -439.106611 -439.150722  32.734 -1769.815088 -1780.206637 -1790.281922 -1648.162429
63242    gdb_63243                CC1(N)C=CCOC1=O       2.29797    1.764550    1.289660   3.9812   73.36 -0.2417  0.0026  0.2444  1037.4686  0.147651 -439.117635 -439.108882 -439.107938 -439.151112  32.939 -1770.533586 -1781.038714 -1791.114626 -1648.407157
63243    gdb_63244                CC1(O)C=CCCC1=O       2.27220    1.716220    1.307290   3.4987   76.74 -0.2328 -0.0240  0.2088  1057.4233  0.157851 -423.056235 -423.047065 -423.046121 -423.090329  34.414 -1880.608705 -1891.741342 -1902.410250 -1752.492075
63244    gdb_63245                CC1(O)C=CCNC1=O       2.31258    1.738640    1.271370   3.9712   73.61 -0.2456  0.0073  0.2530  1042.8713  0.148114 -439.133450 -439.124916 -439.123972 -439.166470  32.813 -1780.457641 -1791.100194 -1801.176106 -1658.044440
63245    gdb_63246                CC1(O)C=CCOC1=N       2.30524    1.773730    1.310770   3.1960   74.30 -0.2587 -0.0003  0.2585  1027.1644  0.147245 -439.102806 -439.094246 -439.093301 -439.135827  32.850 -1761.228255 -1771.854493 -1781.929777 -1638.815682
63246    gdb_63247                CC1(O)C=CCOC1=O       2.31931    1.785090    1.314080   3.7447   69.43 -0.2624 -0.0088  0.2536  1008.7911  0.135095 -459.003269 -458.994858 -458.993914 -459.036139  31.921 -1711.038830 -1720.870014 -1730.352930 -1595.269068
63247    gdb_63248                CC1(C=CCCC=C1)C       2.48490    1.369320    1.120580   0.0773   93.99 -0.2339  0.0254  0.2593  1241.0220  0.206531 -351.169054 -351.159795 -351.158850 -351.203187  36.360 -2224.070109 -2238.702363 -2251.742628 -2069.748075
63248    gdb_63249                CC1(C=CCOC=N1)C       2.63391    1.452330    1.198660   1.7992   82.39 -0.2385  0.0025  0.2409  1132.8137  0.170712 -403.151877 -403.142935 -403.141991 -403.185720  34.075 -1928.353982 -1940.518244 -1951.780148 -1793.342283
63249    gdb_63250                CC1(O)C=CCCC=C1       2.54854    1.410910    1.158340   1.5685   85.56 -0.2391  0.0143  0.2534  1169.9788  0.182469 -387.095253 -387.086273 -387.085329 -387.128442  35.452 -2041.426084 -2054.455681 -2066.310581 -1899.626620
63250    gdb_63251            CC1(C)NC(=N)C(=O)C1       2.69724    1.325760    1.107830   4.4473   78.72 -0.2338 -0.0569  0.1769  1174.2768  0.158917 -419.255924 -419.246971 -419.246027 -419.289435  34.392 -1845.040240 -1856.308419 -1866.977327 -1716.197582
63251    gdb_63252            CC1(C)OC(=N)C(=O)C1       2.64951    1.379420    1.136380   4.9252   74.75 -0.2548 -0.0655  0.1894  1140.4634  0.146006 -439.130320 -439.121506 -439.120562 -439.163938  33.293 -1778.493538 -1788.960388 -1799.036300 -1656.455588
63252    gdb_63253            CC1(CC(=O)C(=O)C1)C       2.62129    1.320330    1.098580   4.6677   75.80 -0.2302 -0.0857  0.1445  1176.2250  0.157097 -423.075412 -423.066417 -423.065472 -423.108911  34.253 -1892.642445 -1903.884896 -1914.553177 -1764.152447
63253    gdb_63254            CC1(CC(=O)C(=O)N1)C       2.64583    1.325210    1.097680   6.0373   73.71 -0.2331 -0.0611  0.1720  1164.7658  0.146542 -439.151863 -439.142981 -439.142037 -439.185786  33.509 -1792.011964 -1802.436144 -1812.512056 -1670.165404
63254    gdb_63255            CC1(CC(=O)C(=O)O1)C       2.65580    1.379080    1.137250   5.4837   69.32 -0.2524 -0.0802  0.1721  1123.5393  0.133829 -459.028801 -459.020108 -459.019164 -459.062445  32.390 -1727.060390 -1736.714616 -1746.197532 -1611.776319
63255    gdb_63256            CC1(C)OC(=N)C(=N)O1       2.70295    1.459680    1.196130   2.0176   72.38 -0.2782 -0.0454  0.2328  1093.1398  0.134789 -455.184707 -455.176106 -455.175162 -455.218124  32.367 -1664.017699 -1673.729028 -1683.211944 -1548.230993
63256    gdb_63257            CC1(C)OC(=N)C(=O)O1       2.73858    1.457550    1.201870   3.6815   67.63 -0.2801 -0.0571  0.2230  1072.1709  0.122853 -475.088158 -475.079735 -475.078791 -475.121283  31.308 -1615.703271 -1624.637744 -1633.527664 -1506.470896
63257    gdb_63258            CC1(OC(=O)C(=O)O1)C       2.69755    1.468770    1.201440   5.2476   62.90 -0.2808 -0.0705  0.2103  1055.8002  0.110507 -494.984052 -494.975764 -494.974820 -495.017031  30.484 -1562.646757 -1570.777391 -1579.074315 -1460.060331
63258    gdb_63259            CC1(CC(=O)C(=O)C1)O       2.66283    1.319890    1.095360   4.4433   68.81 -0.2361 -0.0899  0.1462  1133.7137  0.133294 -459.002773 -458.994010 -458.993065 -459.036154  33.164 -1710.727586 -1720.337886 -1729.820175 -1595.278480
63259    gdb_63260             CC1(CC(=O)C1(C)C)C       2.01870    1.477350    1.338840   2.8070   85.37 -0.2316 -0.0122  0.2193  1171.0993  0.202506 -388.315351 -388.304984 -388.304039 -388.349674  39.826 -2179.196940 -2193.133287 -2206.173552 -2024.738110
63260    gdb_63261             CC1(C)CC(=O)C1(C)O       2.05197    1.546350    1.371670   2.2062   78.44 -0.2443 -0.0250  0.2193  1113.0787  0.178650 -424.244139 -424.233851 -424.232907 -424.278420  38.811 -1998.177536 -2010.385724 -2022.240624 -1856.807289
63261    gdb_63262             CC1(C(=O)NC1(C)C)C       2.04996    1.473100    1.347770   3.7456   82.39 -0.2365  0.0435  0.2801  1154.9733  0.191268 -404.390784 -404.380225 -404.379281 -404.425949  39.521 -2077.927655 -2090.854340 -2103.302236 -1930.374561
63262    gdb_63263             CC1(C)NC(=O)C1(C)O       2.10156    1.507520    1.371360   2.7307   75.51 -0.2411  0.0263  0.2674  1105.2750  0.167616 -440.318696 -440.308428 -440.307484 -440.353153  38.297 -1896.358553 -1907.690111 -1918.952015 -1761.476121
63263    gdb_63264             CC1(C)OC(=N)C1(C)C       2.02522    1.519500    1.375490   2.8423   83.03 -0.2545  0.0370  0.2915  1146.4331  0.191413 -404.372310 -404.361970 -404.361026 -404.406983  38.943 -2066.335054 -2079.399164 -2091.847060 -1918.473226
63264    gdb_63265             CC1(C)OC(=N)C1(C)O       2.07771    1.549450    1.399410   1.6703   76.28 -0.2640  0.0222  0.2863  1097.6143  0.167566 -440.300511 -440.290363 -440.289418 -440.334918  37.890 -1884.947302 -1896.354161 -1907.615437 -1750.033495
63265    gdb_63266             CC1(C(=O)OC1(C)C)C       2.02528    1.525010    1.381450   4.2603   77.87 -0.2601  0.0195  0.2796  1126.8351  0.179267 -424.276829 -424.266558 -424.265614 -424.311515  37.992 -2018.690805 -2030.909661 -2042.764561 -1877.574699
63266    gdb_63267             CC1(C)OC(=O)C1(C)N       2.06266    1.538400    1.396420   4.1653   74.71 -0.2547  0.0134  0.2681  1099.9559  0.168389 -440.321516 -440.311381 -440.310437 -440.356046  37.559 -1898.128129 -1909.543145 -1920.805049 -1763.291505
63267    gdb_63268             CC1(C)OC(=O)C1(C)O       2.06828    1.557900    1.403050   3.3878   71.21 -0.2570  0.0063  0.2633  1079.2723  0.155556 -460.203025 -460.193024 -460.192080 -460.237326  36.858 -1836.044898 -1846.655448 -1857.324356 -1707.802139
63268    gdb_63269             CC1(O)CC(=O)C1(C)C       2.06451    1.492850    1.354130   3.0271   78.54 -0.2322 -0.0154  0.2168  1123.7954  0.178558 -424.244659 -424.234418 -424.233474 -424.278975  38.872 -1998.503841 -2010.741521 -2022.596421 -1857.155556
63269    gdb_63270             CC1(O)CC(=O)C1(C)O       2.09986    1.552410    1.375190   4.2189   71.65 -0.2270 -0.0214  0.2057  1074.5607  0.155116 -460.173343 -460.163490 -460.162546 -460.207142  37.478 -1817.419176 -1828.122597 -1838.791505 -1688.861407
63270    gdb_63271             CC1(CC(=O)C12CC2)C       2.11128    1.590810    1.247190   2.9780   83.54 -0.2341 -0.0162  0.2179  1139.3612  0.180207 -387.099600 -387.090152 -387.089207 -387.133780  36.116 -2044.153866 -2056.889788 -2068.744061 -1902.976263
63271    gdb_63272             CC1(C)CC(=O)C11CN1       2.10448    1.620570    1.252310   4.2307   79.98 -0.2325 -0.0262  0.2063  1116.9168  0.168969 -403.134904 -403.125680 -403.124735 -403.168733  35.173 -1917.703272 -1929.690576 -1940.951853 -1782.682788
63272    gdb_63273             CC1(C)CC(=O)C11CO1       2.11888    1.638520    1.260630   3.4296   76.23 -0.2415 -0.0382  0.2033  1097.3328  0.156205 -423.016768 -423.007586 -423.006641 -423.050520  34.470 -1855.842807 -1866.967914 -1877.636195 -1727.511569
63273    gdb_63274             CC1(C)NC(=N)C11CO1       2.13584    1.671880    1.277740   4.0000   78.06 -0.2354  0.0147  0.2500  1090.5145  0.157369 -419.183326 -419.174128 -419.173184 -419.216714  34.927 -1799.484341 -1810.598781 -1821.267689 -1670.564500
63274    gdb_63275           CC1(C2(CC2)C(=O)N1)C       2.10847    1.637390    1.267940   3.8470   80.12 -0.2417  0.0371  0.2788  1112.5879  0.169125 -403.170622 -403.161078 -403.160134 -403.205973  35.726 -1940.116638 -1951.903140 -1963.165044 -1806.051223
63275    gdb_63276             CC1(C)NC(=O)C11CN1       2.10459    1.663520    1.271310   5.1921   76.56 -0.2368  0.0240  0.2608  1091.3981  0.157973 -419.206331 -419.197128 -419.196184 -419.239921  34.758 -1813.920186 -1825.031488 -1835.700396 -1685.127101
63276    gdb_63277             CC1(C)NC(=O)C11CO1       2.12590    1.672830    1.275700   4.3438   72.90 -0.2449  0.0124  0.2573  1074.1107  0.145247 -439.088941 -439.079768 -439.078824 -439.122623  34.037 -1752.527843 -1762.769417 -1772.845329 -1630.530053
63277    gdb_63278             CC1(C)OC(=N)C11CC1       2.08844    1.683650    1.288730   2.9590   80.84 -0.2512  0.0301  0.2813  1106.1844  0.169305 -403.152283 -403.143110 -403.142166 -403.185688  35.148 -1928.608751 -1940.628058 -1951.889962 -1793.322203
63278    gdb_63279             CC1(C)OC(=N)C11CN1       2.08370    1.712860    1.292950   4.0981   77.48 -0.2533  0.0183  0.2716  1084.7317  0.157992 -419.187836 -419.178856 -419.177912 -419.221075  34.219 -1802.314407 -1813.565643 -1824.234551 -1673.301067
63279    gdb_63280             CC1(C)OC(=N)C11CO1       2.10778    1.721850    1.298470   3.1855   73.91 -0.2653  0.0049  0.2702  1066.8434  0.145228 -439.070499 -439.061554 -439.060610 -439.103809  33.500 -1740.955322 -1751.339968 -1761.415880 -1618.724099
63280    gdb_63281           CC1(C2(CC2)C(=O)O1)C       2.09012    1.688090    1.292180   4.4453   75.68 -0.2646  0.0134  0.2780  1087.1626  0.157447 -423.057007 -423.048021 -423.047077 -423.090263  34.026 -1881.093142 -1892.341241 -1903.010149 -1752.450659
63281    gdb_63282             CC1(C)OC(=O)C11CN1       2.08126    1.718960    1.295850   5.3272   72.23 -0.2577  0.0009  0.2587  1065.9624  0.146049 -439.092094 -439.083265 -439.082321 -439.125254  33.154 -1754.506379 -1764.963816 -1775.039728 -1632.181029
63282    gdb_63283             CC1(C)OC(=O)C11CO1       2.10162    1.728560    1.300730   4.3231   68.68 -0.2688 -0.0126  0.2562  1048.5701  0.133259 -458.973563 -458.964770 -458.963826 -459.006791  32.449 -1692.398048 -1701.989523 -1711.472439 -1576.852933
63283    gdb_63284             CC1(O)CC(=O)C11CC1       2.15180    1.627340    1.255650   3.3548   76.93 -0.2344 -0.0175  0.2169  1092.0664  0.156639 -423.026798 -423.017671 -423.016727 -423.060438  34.913 -1862.136723 -1873.296343 -1883.965251 -1733.735203
63284    gdb_63285             CC1(O)CC(=O)C11CN1       2.15038    1.659060    1.261390   4.8455   73.32 -0.2332 -0.0296  0.2036  1069.5150  0.145243 -439.062620 -439.053614 -439.052670 -439.096252  34.055 -1736.011179 -1746.357547 -1756.433459 -1613.982013
63285    gdb_63286             CC1(O)CC(=O)C11CO1       2.17306    1.666260    1.262400   4.4773   69.61 -0.2431 -0.0391  0.2040  1055.4710  0.132333 -458.939145 -458.930213 -458.929269 -458.972702  33.365 -1670.800443 -1680.304695 -1689.787611 -1555.461779
63286    gdb_63287              CC1(C)CC(=O)C1C#C       1.90112    1.632500    1.100280   2.9572   82.44 -0.2386 -0.0228  0.2158  1180.7048  0.155506 -385.873307 -385.863705 -385.862761 -385.907452  36.284 -1902.495591 -1913.357772 -1924.026680 -1774.666988
63287    gdb_63288              CC1(C)CC(=O)C1C#N       1.90399    1.650640    1.108290   5.3076   77.11 -0.2651 -0.0421  0.2229  1153.6111  0.145241 -401.979766 -401.970523 -401.969579 -402.013778  34.193 -1820.695401 -1830.893677 -1840.969589 -1699.160713
63288    gdb_63289              CC1(C)NC(=O)C1C#C       1.91553    1.670500    1.100950   3.9907   79.30 -0.2419  0.0265  0.2684  1160.1629  0.144692 -401.947158 -401.937596 -401.936652 -401.981367  35.757 -1800.233587 -1810.231688 -1820.307600 -1678.822518
63289    gdb_63290              CC1(C)OC(=N)C1C#C       1.97154    1.665290    1.119320   2.9054   79.56 -0.2636  0.0211  0.2847  1151.9778  0.144696 -401.926718 -401.917351 -401.916406 -401.960591  35.194 -1787.407303 -1797.527768 -1807.603053 -1665.785391
63290    gdb_63291              CC1(C)OC(=N)C1C#N       1.97372    1.688580    1.129550   4.6663   74.47 -0.2822  0.0011  0.2833  1123.4325  0.134456 -418.032172 -418.023198 -418.022254 -418.065803  33.096 -1704.976466 -1714.454362 -1723.937278 -1589.580071
63291    gdb_63292              CC1(C)OC(=O)C1C#C       1.98013    1.664950    1.120770   4.1248   74.59 -0.2621  0.0047  0.2669  1133.2178  0.132712 -421.831442 -421.822238 -421.821294 -421.865196  34.159 -1739.891694 -1749.225891 -1758.708807 -1624.932673
63292    gdb_63293              CC1(C)OC(=O)C1C#N       1.97625    1.689750    1.129980   4.9215   69.59 -0.2929 -0.0160  0.2768  1105.6366  0.122437 -437.935702 -437.926883 -437.925939 -437.969224  32.081 -1656.711611 -1665.398218 -1674.288138 -1547.984382
63293    gdb_63294              CC1(O)CC(=O)C1C#C       1.92349    1.654790    1.105040   3.3109   75.30 -0.2395 -0.0258  0.2137  1135.8534  0.131672 -421.799933 -421.790558 -421.789614 -421.833872  35.226 -1720.119513 -1729.346406 -1738.829322 -1605.276581
63294    gdb_63295              CC1(O)CC(=O)C1C#N       1.92491    1.675060    1.114130   5.5693   70.12 -0.2650 -0.0452  0.2198  1108.4946  0.121324 -437.906033 -437.896994 -437.896049 -437.939882  33.162 -1638.094047 -1646.642602 -1655.531894 -1529.572013
63295    gdb_63296              CC1(C)CC(=N)N1C=O       2.27371    1.456440    1.107490   5.0138   79.00 -0.2532 -0.0234  0.2298  1174.0760  0.157920 -419.243111 -419.233796 -419.232851 -419.277074  34.436 -1836.999967 -1848.040988 -1858.709268 -1708.440943
63296    gdb_63297              CC1(C)CC(=O)C1C=O       1.81277    1.706310    1.104060   2.7598   76.91 -0.2463 -0.0347  0.2117  1167.2698  0.155443 -423.050284 -423.040732 -423.039788 -423.084840  35.043 -1876.874399 -1887.767328 -1898.436236 -1749.047678
63297    gdb_63298              CC1(C)CC(=O)N1C=N       2.17458    1.492900    1.103350   5.5668   80.14 -0.2469 -0.0183  0.2287  1180.7072  0.157693 -419.241666 -419.232228 -419.231284 -419.275828  34.683 -1836.093217 -1847.057054 -1857.725962 -1707.659067
63298    gdb_63299              CC1(CC(=O)N1C=O)C       2.18665    1.486610    1.103390   6.0813   74.76 -0.2543 -0.0354  0.2189  1161.0168  0.145284 -439.140234 -439.130969 -439.130025 -439.174233  33.739 -1784.714662 -1794.898506 -1804.974418 -1662.915793
63299    gdb_63300              CC1(C)NC(=O)C1C=O       1.83244    1.739670    1.110250   3.3712   73.61 -0.2535 -0.0320  0.2215  1144.8796  0.144740 -439.123859 -439.114360 -439.113415 -439.158563  34.468 -1774.439202 -1784.476209 -1794.551493 -1653.082727
63300    gdb_63301              CC1(C)OC(=N)C1C=O       1.87409    1.747220    1.123570   2.1666   74.02 -0.2609 -0.0369  0.2240  1137.9845  0.144643 -439.104691 -439.095349 -439.094405 -439.138943  34.028 -1762.411110 -1772.546635 -1782.622547 -1640.771000
63301    gdb_63302              CC1(C)OC(=O)C1C=O       1.87871    1.747520    1.126830   3.0417   69.21 -0.2691 -0.0445  0.2246  1118.4580  0.132745 -459.008331 -458.999199 -458.998254 -459.042396  32.932 -1714.215281 -1723.594031 -1733.076319 -1599.195391
63302    gdb_63303              CC1(O)CC(=O)C1C=O       1.83019    1.733020    1.103570   1.8093   69.85 -0.2498 -0.0384  0.2114  1124.2433  0.131737 -458.977946 -458.968647 -458.967703 -459.012371  33.904 -1695.148420 -1704.422376 -1713.905292 -1580.354434
63303    gdb_63304             CC1(C)CC(=O)C2CC12       2.48426    1.498640    1.224540   3.2406   81.99 -0.2334 -0.0076  0.2258  1125.1986  0.182330 -387.123508 -387.114885 -387.113941 -387.156175  34.463 -2059.156351 -2072.409968 -2084.264868 -1917.029327
63304    gdb_63305             CC1(C)CC(=O)C2CN12       2.59072    1.521920    1.261410   2.5314   78.76 -0.2394 -0.0211  0.2183  1087.6828  0.170355 -403.160214 -403.151748 -403.150804 -403.192702  33.679 -1933.585525 -1946.048481 -1957.310385 -1797.723551
63305    gdb_63306             CC1(C)CC(=O)C2NC12       2.53197    1.513890    1.237210   3.4103   78.56 -0.2310 -0.0155  0.2155  1100.2053  0.170821 -403.162463 -403.153916 -403.152972 -403.195132  33.737 -1934.996793 -1947.408921 -1958.670825 -1799.248398
63306    gdb_63307             CC1(C)CC(=O)C2OC12       2.58267    1.509660    1.244400   3.0463   74.65 -0.2418 -0.0293  0.2126  1082.1856  0.158012 -423.044230 -423.035734 -423.034790 -423.076973  32.986 -1873.075459 -1884.631038 -1895.299946 -1744.111065
63307    gdb_63308             CC1(C)CC(=O)N2CC12       2.63897    1.468080    1.243190   4.1633   78.12 -0.2475 -0.0075  0.2400  1103.0181  0.170589 -403.165939 -403.157411 -403.156467 -403.198720  33.528 -1937.178014 -1949.602065 -1960.863969 -1801.499900
63308    gdb_63309             CC1(C)NC(=O)C2CC12       2.51487    1.531320    1.254640   3.9798   78.99 -0.2349  0.0311  0.2660  1097.1807  0.171432 -403.194966 -403.186433 -403.185489 -403.227559  33.900 -1955.392718 -1967.813631 -1979.075535 -1819.596632
63309    gdb_63310             CC1(C)NC(=O)C2NC12       2.56935    1.528800    1.262780   4.3305   75.77 -0.2309  0.0237  0.2546  1077.4439  0.159912 -419.232284 -419.223840 -419.222896 -419.264847  33.203 -1830.205927 -1841.793508 -1852.462416 -1700.768391
63310    gdb_63311             CC1(C)NC(=O)C2OC12       2.61552    1.530690    1.273430   4.2726   71.86 -0.2423  0.0089  0.2512  1057.4100  0.147112 -439.113859 -439.105485 -439.104541 -439.146418  32.465 -1768.164112 -1778.907066 -1788.982978 -1645.461630
63311    gdb_63312             CC1(C)NC(=O)N2CC12       2.65835    1.520810    1.282240   4.9934   75.36 -0.2517  0.0358  0.2875  1068.9904  0.159570 -419.235754 -419.227276 -419.226332 -419.268455  33.050 -1832.383383 -1843.949629 -1854.618537 -1703.032443
63312    gdb_63313             CC1(C)OC(=N)C2CC12       2.47822    1.607680    1.297070   3.3901   80.33 -0.2487  0.0294  0.2782  1079.4854  0.171057 -403.173506 -403.165032 -403.164088 -403.206038  33.615 -1941.926374 -1954.384311 -1965.646215 -1806.092011
63313    gdb_63314             CC1(C)OC(=N)C2NC12       2.52704    1.611140    1.304030   3.7942   77.18 -0.2456  0.0199  0.2655  1059.3959  0.159563 -419.211205 -419.202865 -419.201921 -419.243641  32.831 -1816.978665 -1828.631507 -1839.300415 -1687.461435
63314    gdb_63315             CC1(C)OC(=N)C2OC12       2.57358    1.612760    1.314310   3.5645   73.30 -0.2613  0.0057  0.2670  1039.5239  0.146772 -439.093134 -439.084867 -439.083923 -439.125571  32.073 -1755.158988 -1765.969086 -1776.044998 -1632.379950
63315    gdb_63316             CC1(C)OC(=N)N2CC12       2.61581    1.593410    1.323890   4.3374   76.57 -0.2519  0.0320  0.2839  1052.3833  0.159150 -419.210756 -419.202383 -419.201439 -419.243346  32.685 -1816.696913 -1828.329048 -1838.997956 -1687.276320
63316    gdb_63317             CC1(C)OC(=O)C2CC12       2.50075    1.600970    1.300000   4.5506   75.02 -0.2586  0.0137  0.2723  1060.6223  0.158908 -423.075572 -423.067253 -423.066309 -423.108004  32.630 -1892.742847 -1904.409494 -1915.078402 -1763.583297
63317    gdb_63318             CC1(C)OC(=O)C2NC12       2.54330    1.608750    1.307900   5.1210   71.79 -0.2494  0.0035  0.2529  1039.9380  0.147371 -439.111880 -439.103680 -439.102736 -439.144237  31.884 -1766.922272 -1777.774413 -1787.850325 -1644.093033
63318    gdb_63319             CC1(C)OC(=O)C2OC12       2.58665    1.611940    1.317950   4.4510   67.93 -0.2627 -0.0116  0.2511  1020.2419  0.134551 -458.992588 -458.984455 -458.983511 -459.024951  31.144 -1704.336407 -1714.342038 -1723.824954 -1588.248497
63319    gdb_63320             CC1(C)OC(=O)N2CC12       2.63922    1.588090    1.328690   5.1270   71.34 -0.2727  0.0175  0.2903  1033.3734  0.147101 -439.115389 -439.107166 -439.106222 -439.147879  31.662 -1769.124201 -1779.961909 -1790.037821 -1646.378421
63320    gdb_63321             CC1(O)CC(=O)C2CC12       2.55818    1.517270    1.236860   3.4749   75.11 -0.2349 -0.0080  0.2269  1079.8407  0.158516 -423.050876 -423.042464 -423.041519 -423.083402  33.394 -1877.245884 -1888.854173 -1899.522454 -1748.145320
63321    gdb_63322             CC1(O)CC(=O)C2NC12       2.60912    1.530700    1.250500   3.1800   71.60 -0.2331 -0.0157  0.2174  1055.0186  0.146953 -439.089606 -439.081244 -439.080300 -439.122165  32.718 -1752.945136 -1763.695621 -1773.771533 -1630.242654
63322    gdb_63323             CC1(O)CC(=O)C2OC12       2.66355    1.524330    1.257330   3.1471   67.76 -0.2440 -0.0299  0.2141  1037.4250  0.134084 -458.970487 -458.962158 -458.961214 -459.003168  31.985 -1690.467830 -1700.350470 -1709.833386 -1574.579468
63323    gdb_63324             CC1(O)CC(=O)N2CC12       2.72415    1.479120    1.250170   4.7135   71.21 -0.2497 -0.0093  0.2404  1059.3789  0.146583 -439.092434 -439.084062 -439.083118 -439.125228  32.551 -1754.719732 -1765.463941 -1775.539853 -1632.164714
63324    gdb_63325              CC1(C)CC(=N)NC1=O       2.52146    1.431910    1.144520   0.4541   78.20 -0.2542 -0.0053  0.2489  1142.4341  0.159723 -419.280895 -419.271957 -419.271012 -419.314795  33.842 -1860.709767 -1871.987359 -1882.655639 -1732.111210
63325    gdb_63326              CC1(C)CC(=N)OC1=O       2.54598    1.472840    1.176470   2.5687   73.30 -0.2746 -0.0128  0.2617  1108.1894  0.146987 -439.155743 -439.146996 -439.146052 -439.189207  32.787 -1794.446699 -1804.955592 -1815.031504 -1672.312113
63326    gdb_63327              CC1(CC(=O)CC1=O)C       2.47489    1.412860    1.130400   1.7016   75.09 -0.2398 -0.0399  0.1998  1145.1802  0.156650 -423.087030 -423.077772 -423.076828 -423.121410  34.520 -1899.932845 -1911.010261 -1921.679169 -1771.995682
63327    gdb_63328              CC1(C)CC(=O)NC1=N       2.51995    1.422660    1.138090   0.9405   77.84 -0.2540 -0.0050  0.2490  1142.2877  0.159717 -419.280885 -419.271993 -419.271049 -419.314996  33.809 -1860.703492 -1872.009949 -1882.678857 -1732.237339
63328    gdb_63329              CC1(CC(=O)NC1=O)C       2.53340    1.424980    1.143020   1.9533   72.70 -0.2555 -0.0176  0.2378  1123.4043  0.147523 -439.183910 -439.175114 -439.174170 -439.218314  32.830 -1812.121745 -1822.599891 -1832.675803 -1690.577017
63329    gdb_63330              CC1(C)CC(=O)OC1=N       2.53299    1.464150    1.167530   2.6416   73.01 -0.2748 -0.0132  0.2616  1109.9443  0.146979 -439.155821 -439.147118 -439.146174 -439.189288  32.767 -1794.495645 -1805.032149 -1815.108061 -1672.362941
63330    gdb_63331              CC1(C)NC(=N)NC1=O       2.54474    1.487320    1.178240   0.9322   75.13 -0.2352  0.0008  0.2360  1104.8476  0.148007 -435.338977 -435.330038 -435.329094 -435.372233  33.996 -1748.552573 -1758.940357 -1769.016269 -1625.927275
63331    gdb_63332            CC1(C(=O)CC(=O)N1)C       2.50485    1.430230    1.141750   2.7425   72.60 -0.2440 -0.0369  0.2071  1125.1928  0.146015 -439.161981 -439.152854 -439.151910 -439.196146  33.876 -1798.361100 -1808.631540 -1818.707452 -1676.666397
63332    gdb_63333              CC1(C)NC(=O)NC1=N       2.55015    1.478590    1.173420   1.4705   74.34 -0.2506  0.0090  0.2596  1103.5649  0.148011 -435.345273 -435.336257 -435.335313 -435.378829  34.012 -1752.503370 -1762.842836 -1772.918748 -1630.066324
63333    gdb_63334            CC1(C(=O)NC(=O)N1)C       2.55991    1.483620    1.179410   2.5993   69.44 -0.2605 -0.0053  0.2552  1083.9798  0.135826 -455.248324 -455.239410 -455.238466 -455.282019  32.982 -1703.937939 -1713.452858 -1722.935774 -1588.325680
63334    gdb_63335              CC1(C)NC(=O)OC1=N       2.55764    1.505750    1.192510   3.5107   70.08 -0.2728  0.0000  0.2727  1080.1628  0.135466 -455.221676 -455.212823 -455.211879 -455.255932  32.659 -1687.216079 -1696.769276 -1706.252192 -1571.955853
63335    gdb_63336              CC1(C)OC(=N)CC1=O       2.47578    1.488160    1.173450   1.9060   73.61 -0.2565 -0.0402  0.2163  1111.0012  0.145507 -439.137888 -439.128795 -439.127851 -439.172232  33.589 -1783.242526 -1793.534301 -1803.610213 -1661.660147
63336    gdb_63337              CC1(C)OC(=N)NC1=N       2.51860    1.531910    1.200930   2.7588   76.29 -0.2472  0.0067  0.2539  1094.3942  0.147509 -435.313980 -435.305082 -435.304138 -435.347368  33.706 -1732.866731 -1743.280243 -1753.356155 -1610.324263
63337    gdb_63338              CC1(C)OC(=N)NC1=O       2.52164    1.539260    1.206920   1.1388   71.29 -0.2608 -0.0083  0.2525  1074.5994  0.135468 -455.216940 -455.208227 -455.207283 -455.250159  32.583 -1684.244196 -1693.885244 -1703.368160 -1568.333244
63338    gdb_63339            CC1(C(=O)CC(=O)O1)C       2.48640    1.487060    1.175380   2.0939   68.51 -0.2572 -0.0474  0.2098  1090.3959  0.133361 -459.039509 -459.030594 -459.029649 -459.073567  32.648 -1733.779757 -1743.294676 -1752.776964 -1618.755474
63339    gdb_63340              CC1(C)OC(=O)NC1=N       2.52949    1.533960    1.205050   2.4061   70.63 -0.2711 -0.0022  0.2688  1071.9123  0.135810 -455.225422 -455.216804 -455.215860 -455.258533  32.349 -1689.566727 -1699.267389 -1708.750305 -1573.588004
63340    gdb_63341              CC1(C)OC(=O)OC1=N       2.52980    1.567340    1.226070   3.0491   66.34 -0.2935 -0.0121  0.2813  1048.1082  0.123208 -475.099749 -475.091344 -475.090400 -475.132812  31.040 -1622.976727 -1631.922496 -1640.812416 -1513.705448
63341    gdb_63342              CC1(N)CC(=N)OC1=O       2.59185    1.489700    1.188520   2.8794   69.90 -0.2593 -0.0162  0.2432  1078.2695  0.136121 -455.199279 -455.190713 -455.189769 -455.232442  32.297 -1673.161760 -1682.895052 -1692.377968 -1557.215667
63342    gdb_63343              CC1(N)CC(=O)NC1=O       2.58127    1.442500    1.154990   2.4500   69.30 -0.2497 -0.0208  0.2289  1093.3276  0.136714 -455.227852 -455.219279 -455.218335 -455.261228  32.329 -1691.091574 -1700.820474 -1710.303390 -1575.279141
63343    gdb_63344              CC1(O)CC(=N)NC1=O       2.58946    1.456750    1.158810   1.3963   71.21 -0.2593 -0.0146  0.2447  1091.7565  0.136100 -455.207447 -455.198888 -455.197943 -455.240680  32.544 -1678.287253 -1688.024938 -1697.507226 -1562.385086
63344    gdb_63345              CC1(O)CC(=N)OC1=O       2.60367    1.497320    1.190090   1.5804   66.33 -0.2783 -0.0224  0.2559  1058.9382  0.123224 -475.081162 -475.072722 -475.071777 -475.114289  31.578 -1611.313218 -1620.237023 -1629.126316 -1502.082098
63345    gdb_63346              CC1(O)CC(=O)CC1=O       2.55099    1.422160    1.147430   1.2422   68.11 -0.2509 -0.0517  0.1992  1095.4489  0.133180 -459.014804 -459.006020 -459.005076 -459.048386  33.084 -1718.277147 -1727.874269 -1737.357185 -1602.954170
63346    gdb_63347              CC1(O)CC(=O)NC1=N       2.60221    1.445900    1.153850   1.8733   70.87 -0.2603 -0.0143  0.2460  1090.2823  0.136152 -455.209057 -455.200582 -455.199638 -455.242174  32.485 -1679.297543 -1689.087938 -1698.570854 -1563.322584
63347    gdb_63348              CC1(O)CC(=O)NC1=O       2.60235    1.451490    1.157180   1.3141   65.81 -0.2613 -0.0273  0.2340  1072.8570  0.123867 -475.110014 -475.101602 -475.100658 -475.143245  31.564 -1629.418107 -1638.359483 -1647.249403 -1520.252249
63348    gdb_63349              CC1(O)CC(=O)OC1=N       2.60553    1.485120    1.181290   1.6471   66.06 -0.2801 -0.0217  0.2583  1060.1283  0.123258 -475.082786 -475.074405 -475.073461 -475.115899  31.538 -1612.332292 -1621.293121 -1630.183041 -1503.092388
63349    gdb_63350              CC1(CC(=O)CC=C1)C       2.45601    1.426250    1.142910   2.7393   84.35 -0.2354 -0.0113  0.2241  1176.4855  0.181854 -387.135348 -387.126305 -387.125361 -387.168803  35.154 -2066.586057 -2079.576121 -2091.431021 -1924.953511
63350    gdb_63351              CC1(CC(=O)NC=C1)C       2.62133    1.395430    1.142720   3.0495   81.57 -0.2170 -0.0034  0.2136  1155.7017  0.171391 -403.210257 -403.201435 -403.200491 -403.243270  34.528 -1964.987958 -1977.227521 -1988.489425 -1829.455426
63351    gdb_63352              CC1(CC(=O)NC=N1)C       2.71682    1.419940    1.176520   1.3762   77.44 -0.2535 -0.0196  0.2339  1116.7583  0.159863 -419.271695 -419.263076 -419.262131 -419.304558  33.362 -1854.936684 -1866.414451 -1877.082732 -1725.687401
63352    gdb_63353              CC1(CC(=O)OC=N1)C       2.75545    1.441770    1.201070   2.3598   72.86 -0.2756 -0.0270  0.2485  1088.2206  0.147020 -439.143753 -439.135277 -439.134333 -439.176607  32.316 -1786.922866 -1797.601814 -1807.677726 -1664.405499
63353    gdb_63354              CC1(C=CCC(=O)N1)C       2.50400    1.403220    1.122120   3.7811   82.21 -0.2367  0.0133  0.2500  1177.8600  0.171029 -403.208218 -403.199211 -403.198267 -403.242058  34.599 -1963.708467 -1975.831941 -1987.093845 -1828.694885
63354    gdb_63355              CC1(C=CNC(=O)N1)C       2.64067    1.411800    1.147110   3.3472   78.54 -0.2114  0.0143  0.2257  1140.7886  0.159852 -419.274646 -419.265634 -419.264690 -419.308744  34.451 -1856.788463 -1868.019619 -1878.688527 -1728.314153
63355    gdb_63356              CC1(C)OC(=N)CC=C1       2.48125    1.481650    1.174910   3.3065   82.71 -0.2472  0.0098  0.2570  1147.9979  0.170084 -403.180070 -403.170937 -403.169993 -403.214781  34.623 -1946.045344 -1958.089751 -1969.351655 -1811.578322
63356    gdb_63357              CC1(C=CCC(=O)O1)C       2.48807    1.468960    1.161150   4.2117   78.23 -0.2576  0.0058  0.2634  1138.5484  0.157907 -423.082796 -423.073796 -423.072851 -423.117526  33.700 -1897.275972 -1908.515285 -1919.183566 -1769.558437
63357    gdb_63358              CC1(C=CNC(=O)O1)C       2.62937    1.506640    1.210650   4.3070   74.42 -0.2252  0.0020  0.2272  1086.6050  0.147279 -439.149980 -439.141330 -439.140386 -439.183114  33.103 -1790.830365 -1801.400126 -1811.476038 -1668.488700
63358    gdb_63359              CC1(O)CC(=O)CC=C1       2.53476    1.454990    1.146210   3.9691   77.48 -0.2363 -0.0109  0.2254  1133.0298  0.157782 -423.062265 -423.053319 -423.052375 -423.095817  34.248 -1884.392584 -1895.665783 -1906.334691 -1755.935844
63359    gdb_63360              CC1(O)CC(=O)NC=C1       2.70829    1.426960    1.150800   4.1602   75.05 -0.2237 -0.0127  0.2110  1109.6505  0.147496 -439.138344 -439.129649 -439.128704 -439.171337  33.530 -1783.528670 -1794.070194 -1804.145478 -1661.098527
63360    gdb_63361              CC1(C)CC(C#C)C1=O       2.91113    1.127050    1.032410   2.7368   83.23 -0.2346 -0.0238  0.2107  1263.0092  0.155774 -385.873088 -385.863279 -385.862334 -385.907776  36.268 -1902.358167 -1913.090453 -1923.758734 -1774.870301
63361    gdb_63362              CC1(C)CC(C#N)C1=O       2.89615    1.134650    1.038640   5.4121   77.86 -0.2606 -0.0435  0.2172  1233.4022  0.145528 -401.979659 -401.970218 -401.969274 -402.014280  34.148 -1820.628257 -1830.702287 -1840.778199 -1699.475722
63362    gdb_63363              CC1(C)NC(C#C)C1=O       2.87301    1.162150    1.060310   2.6092   79.81 -0.2392 -0.0295  0.2097  1227.5708  0.144157 -401.912000 -401.902318 -401.901373 -401.946460  35.682 -1778.171626 -1788.094426 -1798.169710 -1656.918062
63363    gdb_63364              CC1(C)NC(C#N)C1=O       2.86111    1.170300    1.065870   5.6334   74.46 -0.2653 -0.0491  0.2162  1198.8309  0.133844 -418.017535 -418.008217 -418.007273 -418.051795  33.638 -1695.791617 -1705.053650 -1714.536566 -1580.789925
63364    gdb_63365              CC1(C)OC(C#C)C1=O       2.74488    1.246590    1.119730   1.1097   75.97 -0.2482 -0.0367  0.2114  1169.9992  0.131406 -421.795489 -421.785876 -421.784932 -421.830052  34.801 -1717.330863 -1726.408408 -1735.891324 -1602.879497
63365    gdb_63366              CC1(C)OC(C#N)C1=O       2.73611    1.257740    1.125770   4.2116   70.73 -0.2767 -0.0575  0.2192  1142.1291  0.121027 -437.899012 -437.889762 -437.888818 -437.933353  32.788 -1633.688306 -1642.104457 -1650.994377 -1525.475007
63366    gdb_63367              CC1(O)CC(C#C)C1=O       2.65783    1.259350    1.129600   1.7959   75.28 -0.2338 -0.0359  0.1979  1149.8361  0.131960 -421.797184 -421.787569 -421.786625 -421.831647  35.173 -1718.394491 -1727.470781 -1736.953697 -1603.880374
63367    gdb_63368             CC1(CC(C1=O)(C)C)C       2.27174    1.280040    1.276170   2.4777   86.00 -0.2265 -0.0148  0.2117  1229.4903  0.202213 -388.320551 -388.309701 -388.308757 -388.356859  39.954 -2182.459987 -2196.093247 -2209.134139 -2029.246762
63368    gdb_63369             CC1(C)CC(C)(O)C1=O       2.32355    1.324440    1.264520   1.5097   79.12 -0.2252 -0.0248  0.2004  1181.3135  0.178663 -424.245471 -424.235002 -424.234057 -424.280508  38.742 -1999.013378 -2011.107987 -2022.962259 -1858.117527
63369    gdb_63370           CC1(C(=O)C(N1)(C)C)C       2.27517    1.323170    1.295360   2.2731   82.80 -0.2339 -0.0185  0.2154  1197.7369  0.190734 -404.365020 -404.354367 -404.353422 -404.399878  39.479 -2061.760513 -2074.628213 -2087.075481 -1914.014774
63370    gdb_63371           CC1(C(=O)C(O1)(C)C)C       2.25539    1.352890    1.334940   1.0508   79.32 -0.2417 -0.0237  0.2180  1168.6737  0.177723 -424.252245 -424.241575 -424.240631 -424.287295  38.821 -2003.264124 -2015.232603 -2027.087503 -1862.376431
63371    gdb_63372             CC1(O)CC(C)(O)C1=O       2.36360    1.353700    1.258180   0.8805   72.11 -0.2244 -0.0328  0.1916  1134.5912  0.154994 -460.170182 -460.159969 -460.159025 -460.204753  37.629 -1815.435620 -1825.913138 -1836.582046 -1687.362288
63372    gdb_63373             CC1(CC(C=C1)(C)C)C       2.66679    1.198410    1.121860   0.0764   94.54 -0.2366  0.0291  0.2656  1307.7006  0.227371 -352.386081 -352.375844 -352.374899 -352.420482  40.320 -2359.913884 -2375.709541 -2389.935797 -2192.389062
63373    gdb_63374             CC1(C)CC(C)(O)C=C1       2.75972    1.225850    1.156390   1.2129   87.49 -0.2438  0.0156  0.2595  1244.1668  0.203693 -388.315055 -388.305077 -388.304133 -388.348833  39.269 -2179.011197 -2193.191646 -2206.232538 -2024.210375
63374    gdb_63375             CC1(C=CC(O1)(C)C)C       2.65378    1.305730    1.220700   1.2083   87.77 -0.2297  0.0197  0.2494  1215.7278  0.202538 -388.319809 -388.309623 -388.308679 -388.354048  39.403 -2181.994375 -2196.044302 -2209.085194 -2027.482834
63375    gdb_63376             CC1(O)CC(C)(O)C=C1       2.81808    1.230080    1.165750   1.7824   80.21 -0.2480  0.0101  0.2581  1195.5750  0.179962 -424.242161 -424.232405 -424.231461 -424.275817  38.172 -1996.936323 -2009.478346 -2021.333246 -1855.173883
63376    gdb_63377             CC1(CC(C1)(C)C#C)C       2.53739    1.281170    1.004770   0.6350   91.95 -0.2527  0.0563  0.3090  1305.1747  0.202811 -351.127469 -351.117218 -351.116274 -351.161714  40.025 -2197.975147 -2211.984913 -2225.025805 -2043.723394
63377    gdb_63378             CC1(CC(C1)(C)C#N)C       2.55044    1.291800    1.013350   4.0336   86.42 -0.2947  0.0383  0.3330  1275.9455  0.192526 -367.236952 -367.227004 -367.226060 -367.271175  37.943 -2118.072543 -2131.383264 -2143.831160 -1970.184360
63378    gdb_63379             CC1(C)CC(C)(N1)C#N       2.79107    1.222730    0.997250   4.9832   83.22 -0.2425  0.0302  0.2727  1273.2734  0.180737 -383.279217 -383.269334 -383.268389 -383.313371  37.618 -1995.990040 -2008.452369 -2020.306641 -1854.435932
63379    gdb_63380             CC1(C)CC(C)(O1)C#C       2.65853    1.326760    1.043200   1.5980   84.91 -0.2485  0.0345  0.2829  1242.5086  0.178335 -387.059134 -387.048982 -387.048037 -387.093593  38.751 -2018.761086 -2031.055243 -2042.909515 -1877.758559
63380    gdb_63381             CC1(C)CC(C)(O1)C#N       2.66263    1.338320    1.050940   4.2891   79.52 -0.2714  0.0155  0.2869  1214.5071  0.167989 -403.166357 -403.156523 -403.155579 -403.200727  36.731 -1937.440313 -1949.044837 -1960.306741 -1802.759311
63381    gdb_63382             CC1(CC(C1)(C#N)N)C       2.90229    1.164700    0.975280   3.0651   83.65 -0.2650  0.0322  0.2972  1289.3322  0.181728 -383.281900 -383.272124 -383.271180 -383.315889  37.451 -1997.673646 -2010.203119 -2022.058019 -1856.016000
63382    gdb_63383             CC1(CC(C1)(C#C)O)C       2.62400    1.277760    1.009750   1.1167   84.79 -0.2551  0.0320  0.2871  1260.5989  0.179030 -387.052881 -387.042866 -387.041922 -387.086935  38.878 -2014.837273 -2027.217398 -2039.072298 -1873.580604
63383    gdb_63384             CC1(CC(C1)(C#N)O)C       2.97885    1.160750    0.977730   3.5637   79.92 -0.2884  0.0166  0.3051  1270.3369  0.168724 -403.159990 -403.150346 -403.149402 -403.193882  36.783 -1933.444963 -1945.168713 -1956.430617 -1798.464012
63384    gdb_63385             CC1(O)CC(C)(C1)C#C       2.85098    1.170350    0.971070   1.8129   85.23 -0.2489  0.0567  0.3056  1295.1041  0.178827 -387.054665 -387.044575 -387.043630 -387.088856  39.098 -2015.956749 -2028.289811 -2040.144083 -1874.786049
63385    gdb_63386             CC1(O)CC(C)(C1)C#N       2.86241    1.174830    0.975620   5.1237   79.73 -0.2722  0.0378  0.3100  1267.0784  0.168646 -403.163699 -403.153960 -403.153016 -403.197772  36.943 -1935.772394 -1947.436531 -1958.698435 -1800.905022
63386    gdb_63387             CC1(O)CC(N)(C1)C#N       3.03687    1.156800    0.978610   4.0399   76.74 -0.2666  0.0317  0.2983  1242.0495  0.158132 -419.210052 -419.200584 -419.199640 -419.243663  36.285 -1816.255147 -1827.200159 -1837.869067 -1687.475240
63387    gdb_63388             CC1(O)CC(O)(C1)C#C       3.11426    1.149480    0.977590   0.4826   78.38 -0.2556  0.0352  0.2909  1250.1144  0.155326 -422.981183 -422.971459 -422.970515 -423.014916  37.761 -1833.512900 -1844.297897 -1854.966805 -1705.169739
63388    gdb_63389             CC1(O)CC(O)(C1)C#N       3.11400    1.154560    0.981580   4.1339   73.00 -0.2746  0.0156  0.2902  1222.3911  0.145037 -439.087871 -439.078508 -439.077564 -439.121438  35.662 -1751.856408 -1761.978756 -1772.054668 -1629.786455
63389    gdb_63390             CC1(CC(C1)(C)C=O)C       3.02776    1.078030    0.927970   2.8784   86.61 -0.2446 -0.0176  0.2270  1369.3818  0.202602 -388.306991 -388.296656 -388.295712 -388.342349  38.849 -2173.950965 -2187.907392 -2200.948284 -2020.141606
63390    gdb_63391             CC1(C)CC(C)(O1)C=O       2.50734    1.365860    1.067560   2.0921   79.20 -0.2388 -0.0266  0.2122  1221.6695  0.178271 -424.239789 -424.229595 -424.228651 -424.274838  37.629 -1995.447872 -2007.715046 -2019.569946 -1854.559551
63391    gdb_63392             CC1(CC(C1)(C=O)O)C       3.12561    1.101970    0.948930   2.5139   79.88 -0.2624 -0.0348  0.2275  1312.2598  0.179335 -424.237654 -424.227875 -424.226930 -424.272046  37.239 -1994.108140 -2006.635730 -2018.490003 -1852.807546
63392    gdb_63393             CC1(O)CC(C)(C1)C=O       2.99423    1.143510    0.966990   3.7650   79.40 -0.2400 -0.0126  0.2274  1293.0266  0.179050 -424.235584 -424.225567 -424.224623 -424.270099  37.759 -1992.809197 -2005.187439 -2017.042339 -1851.585786
63393    gdb_63394             CC1(O)CC(O)(C1)C=O       3.18769    1.149750    0.983760   3.1684   72.68 -0.2628 -0.0301  0.2327  1238.6967  0.156135 -460.167655 -460.158336 -460.157392 -460.201205  35.875 -1813.849905 -1824.888416 -1835.557324 -1685.135886
63394    gdb_63395              CC1(CC(C1)C2CC2)C       3.85009    0.821310    0.815520   0.0391   93.88 -0.2630  0.0823  0.3453  1603.8974  0.228375 -352.344430 -352.334602 -352.333658 -352.379025  38.398 -2333.777507 -2349.829815 -2364.056699 -2166.374421
63395    gdb_63396              CC1(C)CC(C1)C1CO1       3.53743    0.964650    0.914540   1.6399   85.78 -0.2625  0.0795  0.3420  1416.0396  0.204583 -388.267818 -388.258302 -388.257358 -388.302132  36.526 -2149.369555 -2163.839912 -2176.880804 -1994.905077
63396    gdb_63397              CC1(CC(C1)N2CC2)C       3.90113    0.864140    0.859150   0.9825   91.01 -0.2285  0.0822  0.3107  1524.4810  0.216427 -368.380140 -368.370480 -368.369536 -368.414575  37.442 -2207.581682 -2222.850231 -2236.484119 -2046.455569
63397    gdb_63398              CC1(C)CC(O1)C1CC1       3.88687    0.886530    0.875450   1.4716   86.84 -0.2376  0.0836  0.3212  1493.6619  0.204210 -388.276880 -388.267174 -388.266230 -388.311758  36.996 -2155.056041 -2169.407172 -2182.448064 -2000.945478
63398    gdb_63399              CC1(C)CC(O1)C1CN1       3.41648    1.087550    1.017820   2.2107   82.04 -0.2384  0.0706  0.3090  1300.7834  0.193514 -404.318317 -404.308924 -404.307980 -404.352577  35.710 -2032.453960 -2046.112321 -2058.560217 -1884.332971
63399    gdb_63400              CC1(C)CC(O1)C1CO1       3.33919    1.168850    1.080190   1.4568   78.52 -0.2456  0.0799  0.3255  1229.1600  0.180841 -424.200291 -424.191120 -424.190176 -424.234053  34.865 -1970.662522 -1983.571637 -1995.426537 -1828.966597
63400    gdb_63401              CC1(O)CC(C1)C1CC1       4.00083    0.818990    0.815340   1.3029   86.71 -0.2502  0.0733  0.3234  1553.8523  0.204649 -388.273176 -388.263583 -388.262639 -388.307559  37.337 -2152.731748 -2167.153787 -2180.194679 -1998.310568
63401    gdb_63402              CC1(O)CC(C1)C1CO1       3.70095    0.958980    0.915700   2.6259   78.84 -0.2538  0.0707  0.3245  1371.6805  0.180881 -424.195958 -424.186708 -424.185764 -424.229956  35.415 -1967.943525 -1980.803067 -1992.657967 -1826.395692
63402    gdb_63403              CC1(O)CC(C1)N1CC1       4.06174    0.862180    0.858600   2.1297   83.90 -0.2299  0.0729  0.3028  1475.0403  0.192730 -404.308300 -404.298909 -404.297965 -404.342425  36.338 -2026.168203 -2039.827819 -2052.275715 -1877.962500
63403    gdb_63404              CC1(C)CN(C=N)C1=O       3.04724    1.151250    1.028070   5.0463   80.97 -0.2445 -0.0182  0.2263  1255.1937  0.158050 -419.238234 -419.228627 -419.227683 -419.272772  34.508 -1833.939606 -1844.797394 -1855.466302 -1705.741399
63404    gdb_63405              CC1(C)CN(C=O)C1=N       3.04111    1.164210    1.037340   4.4595   79.51 -0.2534 -0.0241  0.2292  1235.9092  0.158143 -419.239787 -419.230316 -419.229371 -419.274086  34.336 -1834.914127 -1845.857257 -1856.525537 -1706.565946
63405    gdb_63406              CC1(CN(C1=O)C=O)C       3.05553    1.147910    1.026470   5.6980   75.59 -0.2523 -0.0355  0.2168  1233.1368  0.145650 -439.136854 -439.127419 -439.126475 -439.171255  33.570 -1782.593682 -1792.670849 -1802.746761 -1661.047071
63406    gdb_63407              CC1(C)OC(C=O)C1=O       2.86413    1.171230    1.053910   3.5373   71.33 -0.2558 -0.0582  0.1975  1203.1668  0.131151 -458.975380 -458.965776 -458.964832 -459.010302  33.774 -1693.538232 -1702.620797 -1712.103713 -1579.056117
63407    gdb_63408              CC1(N)CN(C=O)C1=O       3.11590    1.148300    1.021830   4.6296   72.25 -0.2400 -0.0391  0.2009  1209.8831  0.134843 -455.180946 -455.171651 -455.170707 -455.215204  33.124 -1661.657637 -1670.933475 -1680.416391 -1546.398667
63408    gdb_63409              CC1(O)CN(C=N)C1=O       3.13452    1.159250    1.027050   3.9777   73.74 -0.2450 -0.0266  0.2184  1210.3895  0.134289 -455.162021 -455.152614 -455.151670 -455.196443  33.404 -1649.782029 -1658.987586 -1668.470502 -1534.625970
63409    gdb_63410              CC1(O)CN(C=O)C1=N       3.13037    1.173920    1.037680   3.2469   72.36 -0.2565 -0.0323  0.2241  1190.0559  0.134335 -455.164735 -455.155439 -455.154495 -455.198960  33.261 -1651.485089 -1660.760299 -1670.243215 -1536.205410
63410    gdb_63411              CC1(O)CN(C=O)C1=O       3.14362    1.155020    1.024700   4.7558   68.47 -0.2522 -0.0437  0.2086  1189.0844  0.121860 -475.060133 -475.050907 -475.049963 -475.094393  32.470 -1598.117331 -1606.547914 -1615.437834 -1489.597179
63411    gdb_63412              CC1(C)CC(C=O)C=C1       3.49672    0.950180    0.917870   3.0527   85.67 -0.2417 -0.0249  0.2167  1384.2042  0.181078 -387.120406 -387.110990 -387.110046 -387.155023  35.373 -2057.209818 -2069.965821 -2081.820721 -1916.306437
63412    gdb_63413              CC1(CN(C=C1)C=O)C       3.79598    0.992530    0.953280   3.9372   85.17 -0.2119 -0.0030  0.2089  1328.0010  0.170484 -403.193166 -403.184000 -403.183056 -403.227334  34.340 -1954.263201 -1966.286901 -1977.548805 -1819.455443
63413    gdb_63414              CC1(CN(C=N1)C=O)C       3.88506    1.009860    0.974330   3.6109   80.17 -0.2439 -0.0218  0.2222  1292.4637  0.159062 -419.257202 -419.248143 -419.247199 -419.291838  33.212 -1845.842196 -1857.043860 -1867.712768 -1717.705486
63414    gdb_63415              CC1(C)OC(C=O)C=C1       3.50781    1.058250    1.005760   3.2247   78.45 -0.2356 -0.0328  0.2028  1265.4620  0.156151 -423.047417 -423.038084 -423.037140 -423.081887  34.341 -1875.075331 -1886.105684 -1896.774592 -1747.194644
63415    gdb_63416              CC1(O)CC(C=O)C=C1       3.48383    0.994100    0.950060   3.3579   78.54 -0.2442 -0.0290  0.2151  1302.0153  0.157187 -423.047362 -423.038070 -423.037126 -423.082627  34.325 -1875.040818 -1886.096899 -1896.765807 -1747.659001
63416    gdb_63417              CC1(O)CN(C=O)C=C1       4.00449    0.993740    0.947590   2.2739   78.02 -0.2250 -0.0143  0.2107  1284.1185  0.146869 -439.122675 -439.113794 -439.112849 -439.156415  33.185 -1773.696232 -1784.121039 -1794.196323 -1651.734837
63417    gdb_63418              CC1(C)CC(C=C1)C#C       3.45045    1.011410    0.968050   0.8724   90.67 -0.2442  0.0177  0.2620  1343.7340  0.181011 -349.940836 -349.931422 -349.930478 -349.974670  36.649 -2081.203880 -2093.961765 -2105.816665 -1940.065183
63418    gdb_63419              CC1(C)CC(C=C1)C#N       3.04965    1.176020    1.081540   4.1141   84.35 -0.2649 -0.0016  0.2633  1216.8917  0.170999 -366.049515 -366.040507 -366.039563 -366.083095  34.410 -2000.796759 -2012.920233 -2024.182137 -1865.876049
63419    gdb_63420              CC1(C)NC(C=C1)C#N       3.11144    1.204410    1.099600   3.4257   81.32 -0.2389 -0.0059  0.2330  1185.5437  0.159128 -382.090289 -382.081300 -382.080356 -382.123850  34.161 -1877.778639 -1889.024856 -1899.693764 -1749.223381
63420    gdb_63421              CC1(C)OC(C=C1)C#C       3.19196    1.190100    1.097310   1.5675   83.20 -0.2452  0.0081  0.2533  1201.8206  0.156419 -385.864895 -385.855619 -385.854675 -385.898819  35.368 -1897.216986 -1908.283734 -1918.952642 -1769.249703
63421    gdb_63422              CC1(C)OC(C=C1)C#N       3.19317    1.200460    1.106020   4.4886   77.82 -0.2655 -0.0115  0.2541  1171.2776  0.146146 -401.971932 -401.963017 -401.962072 -402.005642  33.309 -1815.779495 -1826.183594 -1836.258879 -1694.055299
63422    gdb_63423              CC1(O)CC(C=C1)C#C       3.07101    1.229840    1.120040   1.3971   82.46 -0.2536  0.0046  0.2582  1173.8615  0.157615 -385.869943 -385.860866 -385.859921 -385.903476  35.285 -1900.384651 -1911.576274 -1922.244555 -1772.172012
63423    gdb_63424              CC1(O)CC(C=C1)C#N       3.56989    1.021890    0.972320   5.3480   77.97 -0.2714 -0.0059  0.2655  1267.2324  0.147028 -401.976192 -401.967345 -401.966401 -402.009767  33.430 -1818.452684 -1828.899453 -1838.975365 -1696.643774
63424    gdb_63425               CC1(CC(C1)CC#C)C       3.72539    0.799250    0.783400   0.7623   91.94 -0.2557  0.0562  0.3119  1600.7416  0.203404 -351.124838 -351.114656 -351.113711 -351.159903  38.973 -2196.324171 -2210.377235 -2223.417499 -2042.586976
63425    gdb_63426               CC1(C)CC(CC#C)O1       3.66167    0.865980    0.855370   2.0781   85.01 -0.2416  0.0527  0.2943  1483.3408  0.179146 -387.055417 -387.045358 -387.044414 -387.090631  37.597 -2016.428635 -2028.781150 -2040.636050 -1875.899877
63426    gdb_63427               CC1(CC(C1)CC#N)C       3.76724    0.795920    0.782020   4.1309   86.83 -0.2957  0.0359  0.3317  1572.3841  0.193243 -367.233925 -367.224132 -367.223187 -367.268805  36.838 -2116.173074 -2129.581058 -2142.028327 -1968.697163
63427    gdb_63428               CC1(C)CC(CC#N)O1       3.68222    0.867080    0.858490   5.4583   79.89 -0.2600  0.0315  0.2915  1450.8223  0.169016 -403.163679 -403.154018 -403.153074 -403.198715  35.441 -1935.759843 -1947.472926 -1958.734831 -1801.496763
63428    gdb_63429               CC1(CN(C1)CC#N)C       3.89297    0.835560    0.814020   4.4185   84.24 -0.2362  0.0236  0.2597  1506.6170  0.181336 -383.265883 -383.256206 -383.255261 -383.300596  35.851 -1987.622835 -2000.214430 -2012.068703 -1846.419505
63429    gdb_63430               CC1(O)CC(CC#C)C1       3.70780    0.830930    0.826820   1.6759   84.55 -0.2525  0.0529  0.3054  1496.3976  0.179528 -387.051543 -387.041523 -387.040579 -387.087195  37.893 -2013.997666 -2026.374653 -2038.229553 -1873.743757
63430    gdb_63431               CC1(O)CC(CC#N)C1       3.93719    0.798770    0.781030   5.2213   79.90 -0.2682  0.0357  0.3039  1524.7428  0.169407 -403.161288 -403.151713 -403.150769 -403.196006  35.795 -1934.259469 -1946.026518 -1957.288422 -1799.796841
63431    gdb_63432               CC1(CN(C1)CC#C)O       3.94772    0.842100    0.820500   1.5151   82.17 -0.2209  0.0428  0.2637  1479.9326  0.167844 -403.085437 -403.075634 -403.074689 -403.120090  36.841 -1886.662284 -1898.286261 -1909.547538 -1752.158868
63432    gdb_63433               CC1(CN(C1)CC#N)O       4.06735    0.834710    0.808950   3.8821   77.08 -0.2401  0.0217  0.2618  1459.5814  0.157756 -419.193093 -419.183689 -419.182745 -419.227539  34.698 -1805.613222 -1816.598394 -1827.267302 -1677.357285
63433    gdb_63434               CC1(CC(C1)NC=O)C       3.93229    0.812020    0.760780   3.7091   85.07 -0.2471  0.0326  0.2797  1581.8547  0.193177 -404.377448 -404.367540 -404.366596 -404.412754  36.991 -2069.559195 -2082.894389 -2095.342285 -1922.094580
63434    gdb_63435               CC1(CC(C1)OC=O)C       4.58850    0.737560    0.713080   4.2093   81.43 -0.2747  0.0115  0.2862  1648.2704  0.180253 -424.250264 -424.240500 -424.239555 -424.285516  35.918 -2002.021029 -2014.558031 -2026.412304 -1861.260092
63435    gdb_63436               CC1(CC(C1)CC=O)C       3.63152    0.766200    0.754530   2.7936   87.09 -0.2460 -0.0188  0.2272  1639.6143  0.203190 -388.302462 -388.292227 -388.291283 -388.338411  37.810 -2171.108976 -2185.128155 -2198.169047 -2017.670476
63436    gdb_63437               CC1(C)CC(CC=O)O1       3.95252    0.793270    0.786860   3.7950   79.95 -0.2434 -0.0206  0.2228  1555.7247  0.179222 -424.233667 -424.223608 -424.222663 -424.269672  36.358 -1991.606262 -2003.958149 -2015.812422 -1851.317840
63437    gdb_63438               CC1(CN(C1)CC=O)C       4.07852    0.758660    0.748970   3.0207   84.27 -0.2261 -0.0234  0.2027  1624.6125  0.191406 -404.337976 -404.327905 -404.326960 -404.373510  36.835 -2044.790160 -2058.023070 -2070.470338 -1897.468617
63438    gdb_63439               CC1(O)CC(C1)NC=O       4.07060    0.809230    0.760480   3.1580   77.85 -0.2470  0.0317  0.2787  1530.6628  0.169560 -440.305877 -440.296248 -440.295304 -440.340955  35.836 -1888.314516 -1900.047051 -1911.308955 -1753.821767
63439    gdb_63440               CC1(O)CC(C1)OC=N       4.65408    0.749200    0.730790   4.2862   78.97 -0.2557  0.0249  0.2806  1605.2936  0.168676 -440.273979 -440.264251 -440.263307 -440.309390  35.822 -1868.298233 -1879.968646 -1891.230550 -1734.014445
63440    gdb_63441               CC1(O)CC(C1)OC=O       4.81500    0.734330    0.712660   4.9622   74.32 -0.2696  0.0101  0.2797  1598.2682  0.156461 -460.177824 -460.168303 -460.167359 -460.212889  34.829 -1820.231044 -1831.142798 -1841.811706 -1692.467702
63441    gdb_63442               CC1(O)CC(CC=O)C1       3.42631    0.846980    0.813900   3.1052   79.51 -0.2477 -0.0215  0.2262  1490.2642  0.179418 -424.229063 -424.219043 -424.218099 -424.264981  36.713 -1988.717211 -2001.093571 -2012.948471 -1848.374195
63442    gdb_63443               CC1(CN(C1)CC=O)O       4.24063    0.755270    0.749110   3.8580   77.20 -0.2300 -0.0242  0.2058  1575.2751  0.167713 -440.265125 -440.255303 -440.254359 -440.300432  35.743 -1862.742269 -1874.353695 -1885.615599 -1728.393219
63443    gdb_63444              CC1(CC1(C#C)C#C)C       1.83837    1.764440    1.074860   1.1512   89.80 -0.2329  0.0295  0.2625  1190.1545  0.154697 -348.681770 -348.671645 -348.670701 -348.715875  38.570 -1918.980253 -1929.514874 -1940.183782 -1791.382573
63444    gdb_63445              CC1(C)CC1(C#C)C#N       1.85455    1.772260    1.083350   4.2934   84.19 -0.2592  0.0100  0.2692  1163.1372  0.144548 -364.789245 -364.779504 -364.778560 -364.823183  36.338 -1837.817611 -1847.704016 -1857.779928 -1716.492511
63445    gdb_63446              CC1(CC1(C#N)C#N)C       1.85073    1.798560    1.091240   5.2518   78.72 -0.2964 -0.0115  0.2850  1136.6513  0.134267 -380.893545 -380.884169 -380.883225 -380.927310  34.231 -1754.662629 -1763.888893 -1773.371809 -1639.606343
63446    gdb_63447            CC1(C(N1)(C#C)C#C)C       1.88456    1.769530    1.069960   1.6333   86.55 -0.2366  0.0131  0.2496  1172.8686  0.143210 -364.723365 -364.713387 -364.712443 -364.757394  37.691 -1796.477318 -1806.215003 -1816.290915 -1675.209322
63447    gdb_63448              CC1(C)NC1(C#C)C#N       1.90197    1.776530    1.078680   3.2846   81.03 -0.2625 -0.0076  0.2549  1146.0770  0.132976 -380.828885 -380.819268 -380.818324 -380.862783  35.504 -1714.087897 -1723.162932 -1732.645848 -1599.115070
63448    gdb_63449            CC1(C(N1)(C#N)C#N)C       1.89586    1.803100    1.085710   4.9693   75.58 -0.2906 -0.0296  0.2610  1120.3594  0.122538 -396.931419 -396.922146 -396.921202 -396.965143  33.510 -1629.824733 -1638.226451 -1647.116371 -1521.120094
63449    gdb_63450            CC1(C(O1)(C#C)C#C)C       1.92098    1.775350    1.065020   1.8099   82.54 -0.2568 -0.0024  0.2545  1159.6724  0.130192 -384.606540 -384.596580 -384.595636 -384.640697  37.054 -1735.439518 -1744.299945 -1753.782861 -1620.989406
63450    gdb_63451              CC1(C)OC1(C#C)C#N       1.93509    1.784200    1.072730   4.1234   77.11 -0.2820 -0.0237  0.2584  1133.6035  0.119895 -400.710693 -400.701093 -400.700149 -400.744686  34.929 -1652.192291 -1660.389442 -1669.279362 -1544.016642
63451    gdb_63452            CC1(C(O1)(C#N)C#N)C       1.93072    1.808680    1.080040   4.7205   71.76 -0.3215 -0.0471  0.2744  1108.0441  0.109424 -416.811158 -416.801883 -416.800938 -416.845009  32.963 -1566.630812 -1574.142722 -1582.439019 -1464.743430
63452    gdb_63453              CC1(N)CC1(C#N)C#N       1.87842    1.805710    1.100420   6.1340   75.50 -0.2735 -0.0082  0.2653  1111.0902  0.123243 -396.937545 -396.928278 -396.927334 -396.971174  33.915 -1633.668853 -1642.074336 -1650.964256 -1524.904601
63453    gdb_63454              CC1(O)CC1(C#C)C#C       1.86689    1.792550    1.090670   2.2640   82.59 -0.2344  0.0296  0.2640  1143.0026  0.130564 -384.603639 -384.593621 -384.592677 -384.637743  37.629 -1733.619114 -1742.443146 -1751.926062 -1619.135745
63454    gdb_63455              CC1(O)CC1(C#C)C#N       1.88884    1.785930    1.097380   4.5521   77.34 -0.2537  0.0081  0.2618  1117.1963  0.120744 -400.714333 -400.704880 -400.703936 -400.748034  35.173 -1654.476424 -1662.765818 -1671.655738 -1546.117543
63455    gdb_63456              CC1(O)CC1(C#N)C#N       1.87939    1.815190    1.104330   4.7673   72.17 -0.2846 -0.0131  0.2715  1091.6743  0.110547 -416.818245 -416.809203 -416.808259 -416.851713  32.990 -1571.077968 -1578.736088 -1587.033012 -1468.950251
63456    gdb_63457              CC1(C)CC1(C)C1CC1       2.56142    1.281610    1.020760   0.1426   93.01 -0.2439  0.0877  0.3315  1322.5998  0.227090 -352.339331 -352.328880 -352.327936 -352.374009  40.370 -2330.577839 -2346.239208 -2360.466092 -2163.226836
63457    gdb_63458              CC1(C)CC1(C)C1CO1       2.64532    1.270650    1.023760   1.7923   85.73 -0.2542  0.0806  0.3348  1280.6323  0.203249 -388.262395 -388.252204 -388.251259 -388.296991  38.582 -2145.966573 -2160.013362 -2173.053627 -1991.679053
63458    gdb_63459              CC1(C)CC1(C)N1CC1       2.66570    1.242760    1.082890   1.0842   90.81 -0.2221  0.0829  0.3050  1287.0591  0.215060 -368.373655 -368.363328 -368.362384 -368.408486  39.509 -2203.512286 -2218.362287 -2231.996175 -2042.634666
63459    gdb_63460              CC1(C)CC1(O)C1CC1       2.66393    1.289150    1.036790   1.4059   86.08 -0.2392  0.0835  0.3227  1274.7176  0.203493 -388.268147 -388.258016 -388.257072 -388.302445  39.182 -2149.576005 -2163.660445 -2176.701337 -1995.101487
63460    gdb_63461              CC1(C)CC1(O)C1CN1       2.73471    1.221770    1.080270   2.2626   83.13 -0.2328  0.0630  0.2958  1254.8307  0.192580 -404.309679 -404.299748 -404.298804 -404.344018  38.022 -2027.033538 -2040.354299 -2052.802195 -1878.962121
63461    gdb_63462              CC1(C)CC1(O)C1CO1       2.82088    1.207300    1.075560   1.3050   79.75 -0.2380  0.0825  0.3205  1241.6976  0.180016 -424.193990 -424.184327 -424.183383 -424.227928  37.004 -1966.708587 -1979.308968 -1991.163868 -1825.123104
63462    gdb_63463              CC1(C)NC1(C)C1CN1       2.64641    1.306680    1.030310   1.5992   85.74 -0.2389  0.0703  0.3092  1269.9872  0.204370 -384.425538 -384.415242 -384.414298 -384.460353  38.723 -2087.465164 -2101.445437 -2114.486329 -1932.954878
63463    gdb_63464              CC1(C)NC1(C)C1CO1       2.71396    1.284210    1.026260   2.4842   82.29 -0.2390  0.0735  0.3125  1258.2151  0.191415 -404.307789 -404.297567 -404.296622 -404.342734  38.000 -2025.847546 -2038.985701 -2051.432970 -1878.156400
63464    gdb_63465              CC1(C)OC1(C)C1CC1       2.64911    1.342750    1.041750   1.6938   85.93 -0.2555  0.0875  0.3430  1267.2723  0.202607 -388.275487 -388.265075 -388.264131 -388.310446  39.100 -2154.181921 -2168.090031 -2181.130923 -2000.122187
63465    gdb_63466              CC1(C)OC1(C)C1CN1       2.66815    1.354390    1.050190   2.1939   82.09 -0.2408  0.0860  0.3269  1237.3444  0.191586 -404.315516 -404.305249 -404.304305 -404.350385  38.068 -2030.696308 -2043.806226 -2056.254122 -1882.957471
63466    gdb_63467              CC1(C)OC1(C)C1CO1       2.83696    1.206530    1.034910   0.4309   79.34 -0.2584  0.0757  0.3341  1262.9510  0.178857 -424.194634 -424.184467 -424.183523 -424.229874  37.321 -1967.112703 -1979.396819 -1991.251719 -1826.344237
63467    gdb_63468              CC1(O)CC1(C)C1CC1       2.61428    1.316140    1.047130   1.2466   86.08 -0.2406  0.0759  0.3165  1265.3561  0.203200 -388.265426 -388.255215 -388.254271 -388.299970  39.313 -2147.868553 -2161.902792 -2174.943684 -1993.548402
63468    gdb_63469              CC1(O)CC1(C)C1CN1       2.63424    1.327320    1.055660   2.9984   82.29 -0.2302  0.0698  0.3000  1234.9135  0.192241 -404.305920 -404.295879 -404.294935 -404.340396  38.258 -2024.674731 -2037.926466 -2050.374362 -1876.689284
63469    gdb_63470              CC1(O)CC1(C)C1CO1       2.71758    1.293830    1.047310   2.6623   78.76 -0.2474  0.0696  0.3170  1226.6063  0.179375 -424.188849 -424.178877 -424.177933 -424.223452  37.508 -1963.482564 -1975.889044 -1987.743944 -1822.314374
63470    gdb_63471              CC1(O)CC1(C)N1CC1       2.74956    1.262280    1.105550   2.7969   83.42 -0.2186  0.0774  0.2960  1230.8338  0.191845 -404.303738 -404.293998 -404.293053 -404.337736  37.793 -2023.305507 -2036.746122 -2049.193390 -1875.020110
63471    gdb_63472              CC1(O)CC1(O)C1CC1       2.78825    1.217590    1.087200   1.9345   79.88 -0.2402  0.0713  0.3115  1236.5490  0.179590 -424.194603 -424.184709 -424.183764 -424.228827  38.126 -1967.093250 -1979.548677 -1991.402949 -1825.687235
63472    gdb_63473              CC1(O)CC1(O)C1CN1       2.83785    1.227190    1.095270   3.5140   76.25 -0.2310  0.0608  0.2918  1207.2743  0.168700 -440.235426 -440.225770 -440.224826 -440.269372  36.969 -1844.105879 -1855.821472 -1867.083376 -1708.902790
63473    gdb_63474              CC1(O)CC1(O)C1CO1       2.90757    1.223270    1.096010   2.0313   72.65 -0.2397  0.0730  0.3127  1188.6524  0.156205 -460.120775 -460.111371 -460.110427 -460.154432  35.913 -1784.432283 -1795.417456 -1806.086364 -1655.785408
63474    gdb_63475               CC1(C)CC1(C)CC#C       3.03607    1.031380    0.901190   0.7797   92.30 -0.2541  0.0557  0.3098  1413.3052  0.202089 -351.119716 -351.108860 -351.107916 -351.155083  40.976 -2193.110070 -2206.740193 -2219.781085 -2039.562382
63475    gdb_63476               CC1(C)CC1(C)CC#N       3.03920    1.036460    0.904310   4.2059   87.06 -0.2746  0.0370  0.3116  1382.3753  0.191911 -367.229133 -367.218655 -367.217710 -367.264349  38.834 -2113.166050 -2126.144192 -2138.591460 -1965.900983
63476    gdb_63477               CC1(C)CC1(O)CC#C       3.23727    1.046060    0.920600   0.9904   85.39 -0.2460  0.0448  0.2908  1357.6800  0.178604 -387.049323 -387.038914 -387.037970 -387.084061  39.574 -2012.604596 -2024.737482 -2036.592382 -1871.777143
63477    gdb_63478               CC1(C)CC1(O)CC#N       3.22096    1.050380    0.923390   3.3782   80.17 -0.2683  0.0278  0.2961  1328.8090  0.168327 -403.157522 -403.147459 -403.146515 -403.192154  37.522 -1931.896271 -1943.357095 -1954.618999 -1797.379676
63478    gdb_63479               CC1(C)NC1(C)CC#C       3.04201    1.056640    0.916770   1.6436   88.81 -0.2350  0.0488  0.2838  1380.7308  0.190452 -367.165607 -367.154769 -367.153825 -367.201259  40.292 -2073.302914 -2086.055152 -2098.503048 -1926.311440
63479    gdb_63480               CC1(C)NC1(C)CC#N       3.06941    1.055910    0.914300   4.5840   83.69 -0.2496  0.0289  0.2784  1354.9034  0.180151 -383.273901 -383.263404 -383.262460 -383.309474  38.218 -1992.654202 -2004.731240 -2016.586140 -1851.990530
63480    gdb_63481               CC1(C)OC1(C)CC#C       3.15511    1.056820    0.912140   2.0569   85.16 -0.2529  0.0515  0.3044  1368.6525  0.177435 -387.053072 -387.042159 -387.041215 -387.089100  39.790 -2014.957127 -2026.773749 -2038.628649 -1874.939161
63481    gdb_63482               CC1(C)OC1(C)CC#N       3.17239    1.060330    0.913280   5.1741   80.01 -0.2742  0.0316  0.3058  1339.5329  0.167217 -403.161372 -403.150845 -403.149901 -403.197250  37.663 -1934.312180 -1945.481840 -1956.743744 -1800.577462
63482    gdb_63483               CC1(O)CC1(C)CC#C       3.10039    1.051820    0.921260   1.7850   85.05 -0.2503  0.0593  0.3095  1353.7060  0.178296 -387.048658 -387.038099 -387.037155 -387.083611  39.880 -2012.187302 -2024.226062 -2036.080962 -1871.494764
63483    gdb_63484               CC1(O)CC1(C)CC#N       3.09500    1.059340    0.926050   4.7372   79.90 -0.2673  0.0407  0.3080  1321.8523  0.168150 -403.158481 -403.148319 -403.147375 -403.193264  37.697 -1932.498052 -1943.896753 -1955.158657 -1798.076211
63484    gdb_63485               CC1(O)CC1(N)CC#N       3.21609    1.061190    0.934270   4.8611   76.48 -0.2369  0.0377  0.2746  1294.8184  0.157019 -419.201397 -419.191264 -419.190320 -419.236206  37.430 -1810.824057 -1821.351775 -1832.020683 -1682.795905
63485    gdb_63486               CC1(O)CC1(O)CC#C       3.30954    1.062590    0.937670   1.5875   78.18 -0.2447  0.0482  0.2929  1301.0992  0.154775 -422.976591 -422.966419 -422.965475 -423.011145  38.504 -1830.631378 -1841.135251 -1851.804159 -1702.803402
63486    gdb_63487               CC1(O)CC1(O)CC#N       3.27941    1.068920    0.941690   3.9793   73.05 -0.2632  0.0310  0.2942  1271.7713  0.144493 -439.085214 -439.075394 -439.074450 -439.119655  36.434 -1750.189117 -1760.024693 -1770.100605 -1628.667607
63487    gdb_63488               CC1(C)CC1(C)CC=O       3.03654    0.962130    0.848560   2.9313   87.25 -0.2406 -0.0177  0.2229  1464.1138  0.201810 -388.297883 -388.286966 -388.286021 -388.333951  39.869 -2168.235613 -2181.826830 -2194.867095 -2014.871786
63488    gdb_63489               CC1(C)CC1(C)NC=O       2.82602    1.148950    0.995380   3.5775   83.87 -0.2424  0.0312  0.2736  1307.3833  0.191666 -404.373066 -404.362537 -404.361593 -404.408280  38.965 -2066.809451 -2079.754961 -2092.202857 -1919.287105
63489    gdb_63490               CC1(C)CC1(C)OC=O       2.88252    1.090110    0.924630   4.0723   80.42 -0.2648  0.0067  0.2715  1348.2849  0.178757 -424.247152 -424.236783 -424.235839 -424.282072  37.994 -2000.068221 -2012.225580 -2024.080480 -1859.098951
63490    gdb_63491               CC1(C)CC1(O)CC=O       2.93365    1.013990    0.876290   1.9967   80.10 -0.2409 -0.0233  0.2175  1398.2569  0.178097 -424.224522 -424.213855 -424.212911 -424.260538  38.739 -1985.867692 -1997.838054 -2009.692954 -1845.586173
63491    gdb_63492               CC1(C)NC1(C)CC=O       3.12656    0.968960    0.847820   2.8014   83.78 -0.2397 -0.0243  0.2154  1443.6509  0.190231 -404.343093 -404.332204 -404.331260 -404.379369  39.186 -2048.001123 -2060.720731 -2073.168627 -1901.145192
63492    gdb_63493               CC1(C)OC1(C)CC=O       3.14901    1.001810    0.866320   3.3642   80.04 -0.2455 -0.0221  0.2234  1405.7939  0.177515 -424.231727 -424.220875 -424.219930 -424.268283  38.534 -1990.388895 -2002.243167 -2014.097440 -1850.446230
63493    gdb_63494               CC1(O)CC1(C)CC=O       3.09728    0.980360    0.865400   4.0334   80.20 -0.2385 -0.0143  0.2242  1404.6304  0.178192 -424.226395 -424.215823 -424.214879 -424.262034  38.663 -1987.043017 -1999.072992 -2010.927892 -1846.524926
63494    gdb_63495               CC1(O)CC1(C)NC=O       3.01917    1.142650    0.982080   4.0057   77.04 -0.2377  0.0328  0.2705  1269.4870  0.168023 -440.300926 -440.290713 -440.289769 -440.335672  37.806 -1885.207718 -1896.573789 -1907.835693 -1750.506637
63495    gdb_63496               CC1(O)CC1(C)OC=N       2.98340    1.096980    0.938640   4.6818   78.68 -0.2468  0.0273  0.2741  1326.1778  0.167065 -440.263995 -440.253698 -440.252754 -440.298921  37.903 -1862.033184 -1873.346543 -1884.608447 -1727.445053
63496    gdb_63497               CC1(O)CC1(C)OC=O       2.96746    1.100330    0.938050   5.3200   73.62 -0.2589  0.0094  0.2684  1300.3310  0.154877 -460.167501 -460.157402 -460.156458 -460.202185  36.888 -1813.753269 -1824.302322 -1834.971230 -1685.750845
63497    gdb_63498               CC1(O)CC1(O)CC=O       3.16507    1.118660    0.971790   2.3521   72.76 -0.2441 -0.0305  0.2135  1258.3236  0.155044 -460.158546 -460.148702 -460.147758 -460.192875  36.836 -1808.133926 -1818.842994 -1829.511902 -1679.908736
63498    gdb_63499              CC1(C)CC1(C=O)C#C       1.96264    1.682220    1.072380   2.3233   84.45 -0.2478 -0.0310  0.2168  1176.5081  0.155223 -385.866161 -385.856252 -385.855308 -385.900184  37.116 -1898.011412 -1908.680948 -1919.349856 -1770.106253
63499    gdb_63500              CC1(C)CC1(C=O)C#N       1.96952    1.698200    1.080750   3.0992   78.83 -0.2734 -0.0495  0.2239  1148.8798  0.145057 -401.972801 -401.963278 -401.962334 -402.006621  34.941 -1816.324801 -1826.347374 -1836.423286 -1694.669631
63500    gdb_63501              CC1(C)NC1(C=O)C#C       2.08680    1.565380    1.070570   3.3272   80.63 -0.2439 -0.0305  0.2134  1173.9454  0.143581 -401.904302 -401.894406 -401.893462 -401.938706  36.344 -1773.341062 -1783.129574 -1793.205486 -1652.052357
63501    gdb_63502              CC1(C)NC1(C=O)C#N       2.10653    1.576120    1.080530   5.0696   75.16 -0.2697 -0.0500  0.2197  1146.9788  0.133126 -418.009353 -417.999771 -417.998827 -418.043636  34.344 -1690.657338 -1699.753709 -1709.236625 -1575.670079
63502    gdb_63503              CC1(C)OC1(C=O)C#C       1.99094    1.737000    1.065060   3.2866   77.08 -0.2583 -0.0478  0.2105  1146.7588  0.130466 -421.786195 -421.776366 -421.775421 -421.820423  35.738 -1711.498795 -1720.440798 -1729.923086 -1596.837213
63503    gdb_63504              CC1(C)OC1(C=O)C#N       1.99443    1.753850    1.072150   3.3538   71.67 -0.2826 -0.0687  0.2139  1120.3922  0.120050 -437.889440 -437.879947 -437.879003 -437.923502  33.744 -1627.681790 -1635.945456 -1644.835376 -1519.293415
63504    gdb_63505              CC1(O)CC1(C=O)C#C       1.99380    1.702350    1.089440   2.0358   77.98 -0.2422 -0.0323  0.2099  1128.1650  0.131348 -421.792311 -421.782644 -421.781700 -421.826125  36.051 -1715.336640 -1724.380299 -1733.863215 -1600.415269
63505    gdb_63506              CC1(O)CC1(C=O)C#N       1.99306    1.722060    1.096950   3.2331   72.62 -0.2701 -0.0501  0.2200  1101.9416  0.121228 -437.898937 -437.889714 -437.888770 -437.932472  33.805 -1633.641243 -1642.074336 -1650.964256 -1524.922171
63506    gdb_63507              CC1(CC1(C=O)C=O)C       2.10179    1.607500    1.071860   1.4850   79.10 -0.2506 -0.0478  0.2028  1161.8906  0.155746 -423.045939 -423.036312 -423.035368 -423.079710  35.679 -1874.147872 -1884.993738 -1895.662646 -1745.828557
63507    gdb_63508            CC1(C(N1)(C=O)C=O)C       1.91990    1.698340    1.088280   2.6284   75.22 -0.2529 -0.0509  0.2020  1151.1585  0.144239 -439.088316 -439.078712 -439.077768 -439.122411  34.837 -1752.135650 -1762.106768 -1772.182680 -1630.397021
63508    gdb_63509            CC1(C(O1)(C=O)C=O)C       2.12855    1.659920    1.071720   3.2205   71.86 -0.2573 -0.0698  0.1874  1130.5161  0.130799 -458.961237 -458.951626 -458.950682 -458.995320  34.416 -1684.663372 -1693.741545 -1703.224461 -1569.654778
63509    gdb_63510              CC1(O)CC1(C=O)C=O       1.96581    1.358610    0.843330   1.9128   74.65 -0.2389 -0.0441  0.1948  1327.1622  0.133416 -459.012549 -459.003175 -459.002231 -459.048232  32.916 -1716.862114 -1726.089006 -1735.571922 -1602.857534
63510    gdb_63511              CC1(C)CC11C2CC1C2       2.95440    1.287360    1.276890   0.0945   90.84 -0.2505  0.0860  0.3365  1174.1040  0.205577 -351.094133 -351.085368 -351.084424 -351.126877  35.273 -2177.056507 -2191.998751 -2205.039643 -2021.862863
63511    gdb_63512              CC1(C)CC11C2CC1O2       3.03248    1.267640    1.259340   2.0398   83.25 -0.2286  0.0790  0.3077  1147.2895  0.180869 -387.003388 -386.994684 -386.993739 -387.036218  34.292 -1983.779970 -1996.982759 -2008.837032 -1841.755230
63512    gdb_63513              CC1(C)NC11C2CC1O2       3.14575    1.269870    1.246820   2.8451   79.70 -0.2310  0.0743  0.3052  1132.7161  0.169404 -403.049680 -403.041129 -403.040185 -403.082370  33.554 -1864.224445 -1876.634063 -1887.895967 -1728.489228
63513    gdb_63514              CC1(C)OC11C2CC1C2       3.14464    1.294870    1.257510   1.7241   83.25 -0.2487  0.0899  0.3386  1145.3550  0.181422 -387.030773 -387.022173 -387.021228 -387.063471  33.945 -2000.964304 -2014.232354 -2026.086626 -1858.856733
63514    gdb_63515              CC1(C)OC11C2CC1O2       3.23417    1.275260    1.240210   3.3842   75.84 -0.2400  0.0751  0.3151  1119.4107  0.156583 -422.936732 -422.928214 -422.927270 -422.969466  32.952 -1805.619497 -1817.161270 -1827.830178 -1676.649455
63515    gdb_63516              CC1(O)CC11C2CC1C2       3.04600    1.298580    1.295200   1.1998   84.01 -0.2434  0.0761  0.3196  1125.5275  0.181802 -387.018499 -387.009992 -387.009048 -387.051051  34.161 -1993.262258 -2006.588667 -2018.443567 -1851.063071
63516    gdb_63517              CC1(O)CC11C2CC1O2       3.12929    1.279150    1.275160   2.5299   76.42 -0.2283  0.0693  0.2976  1098.8791  0.157114 -422.927324 -422.918899 -422.917955 -422.959918  33.165 -1799.715892 -1811.316024 -1821.984932 -1670.657999
63517    gdb_63518              CC1(O)CC11C2CN1C2       3.12806    1.350140    1.334280   2.4807   80.04 -0.2317  0.0740  0.3058  1081.2456  0.170400 -403.045571 -403.037288 -403.036343 -403.077906  33.175 -1861.646011 -1874.223801 -1885.485077 -1725.688028
63518    gdb_63519             CC1(C)CC11CC(=N)O1       3.33413    1.121750    1.026030   2.7959   82.03 -0.2450  0.0289  0.2738  1261.2473  0.169267 -403.143601 -403.134475 -403.133531 -403.177097  34.978 -1923.160718 -1935.209518 -1946.471422 -1787.931273
63519    gdb_63520             CC1(CC12CC(=O)C2)C       3.29822    1.052210    0.961390   2.9434   83.89 -0.2400 -0.0191  0.2210  1319.9951  0.179758 -387.094867 -387.085433 -387.084489 -387.129013  36.166 -2041.183866 -2053.928573 -2065.783473 -1899.984928
63520    gdb_63521             CC1(C)CC11CC(=O)N1       3.36263    1.075920    0.988180   3.8825   81.13 -0.2349  0.0374  0.2723  1284.2809  0.169012 -403.164320 -403.154892 -403.153947 -403.198299  35.714 -1936.162077 -1948.021369 -1959.282646 -1801.235719
63521    gdb_63522             CC1(C)CC11CC(=O)O1       3.35627    1.119580    1.025600   4.1065   76.74 -0.2661  0.0112  0.2774  1238.7027  0.157268 -423.048190 -423.039245 -423.038301 -423.081546  33.949 -1875.560395 -1886.834222 -1897.503130 -1746.980663
63522    gdb_63523           CC1(C2(N1)CC(=O)C2)C       3.37588    1.058330    0.962990   2.8863   80.36 -0.2382 -0.0238  0.2144  1299.3793  0.168117 -403.140578 -403.131228 -403.130284 -403.174728  35.539 -1921.263758 -1933.171996 -1944.433900 -1786.444704
63523    gdb_63524           CC1(C2(O1)CC(=O)C2)C       3.48929    1.059270    0.956810   2.6930   76.56 -0.2439 -0.0277  0.2162  1286.7448  0.155040 -423.027749 -423.018392 -423.017448 -423.061948  35.079 -1862.733484 -1873.748777 -1884.417685 -1734.682742
63524    gdb_63525             CC1(O)CC11CC(=N)O1       3.46788    1.121930    1.034460   3.9550   75.18 -0.2462  0.0291  0.2753  1216.7638  0.145312 -439.063599 -439.054719 -439.053775 -439.096889  33.908 -1736.625510 -1747.050944 -1757.126856 -1614.381737
63525    gdb_63526             CC1(O)CC11CC(=O)C1       3.34024    1.067720    0.987180   4.0063   76.90 -0.2391 -0.0179  0.2212  1261.4873  0.155935 -423.020118 -423.010920 -423.009976 -423.054144  35.099 -1857.944962 -1869.060029 -1879.728937 -1729.785662
63526    gdb_63527             CC1(O)CC11CC(=O)N1       3.37714    1.100280    1.024810   4.9083   74.08 -0.2362  0.0327  0.2689  1220.7208  0.145518 -439.088959 -439.079985 -439.079041 -439.122309  34.340 -1752.539138 -1762.905587 -1772.981499 -1630.333015
63527    gdb_63528             CC1(O)CC11CC(=O)O1       3.49520    1.119620    1.033850   5.3299   69.91 -0.2682  0.0114  0.2796  1194.2757  0.133290 -458.967921 -458.959215 -458.958271 -459.001081  32.888 -1688.857642 -1698.503711 -1707.986627 -1573.269857
63528    gdb_63529              CC1(C)CC11CC2CC12       2.81075    1.327750    1.195580   0.2010   89.94 -0.2326  0.0880  0.3205  1193.3678  0.204972 -351.120067 -351.110948 -351.110004 -351.153247  36.232 -2193.330325 -2208.050431 -2221.091323 -2038.410276
63529    gdb_63530              CC1(C)CC11CC2CN12       2.82097    1.405290    1.249340   1.4640   86.18 -0.2273  0.0846  0.3119  1140.0145  0.193411 -367.159730 -367.150800 -367.149856 -367.192648  35.319 -2069.615043 -2083.564568 -2096.012464 -1920.907960
63530    gdb_63531              CC1(C)CC11CC2NC12       2.83804    1.340770    1.207800   1.4695   86.74 -0.2207  0.0832  0.3039  1168.1804  0.193546 -367.157243 -367.148251 -367.147307 -367.190359  35.473 -2068.054428 -2081.965048 -2094.412944 -1919.471592
63531    gdb_63532              CC1(C)CC11CC2OC12       2.87458    1.338360    1.206960   1.7058   82.73 -0.2443  0.0826  0.3269  1150.7917  0.180796 -387.041180 -387.032289 -387.031345 -387.074267  34.725 -2007.494790 -2020.580235 -2032.435135 -1865.631320
63532    gdb_63533              CC1(C)CC11CN2CC12       2.90009    1.310480    1.193170   1.7352   86.10 -0.2212  0.0743  0.2955  1176.0246  0.193434 -367.157023 -367.148045 -367.147101 -367.190130  35.267 -2067.916376 -2081.835781 -2094.283677 -1919.327893
63533    gdb_63534              CC1(C)CC11OC2CC12       2.90893    1.360610    1.241190   1.4957   82.95 -0.2223  0.0820  0.3043  1139.2333  0.180638 -387.036678 -387.027789 -387.026844 -387.069665  34.914 -2004.669744 -2017.756445 -2029.610717 -1862.743524
63534    gdb_63535              CC1(C)NC11CC2NC12       2.95926    1.328050    1.187230   1.9688   83.27 -0.2246  0.0762  0.3008  1158.2760  0.182104 -383.203059 -383.194180 -383.193236 -383.236149  34.727 -1948.200209 -1961.292557 -1973.147457 -1805.978432
63535    gdb_63536              CC1(C)NC11CC2OC12       2.99751    1.326500    1.186480   0.9784   79.31 -0.2357  0.0764  0.3120  1140.5588  0.169329 -403.086463 -403.077692 -403.076748 -403.119486  33.977 -1887.306109 -1899.577675 -1910.839579 -1751.779852
63536    gdb_63537              CC1(C)NC11CN2CC12       3.02431    1.302820    1.175620   2.4267   82.74 -0.2185  0.0691  0.2876  1164.5128  0.181953 -383.202929 -383.194061 -383.193117 -383.236015  34.528 -1948.118633 -1961.217884 -1973.072784 -1805.894346
63537    gdb_63538              CC1(C)OC11CC2CC12       3.02975    1.313610    1.165090   1.6465   82.69 -0.2440  0.0853  0.3292  1172.4633  0.180667 -387.054608 -387.045649 -387.044705 -387.087775  34.912 -2015.920981 -2028.963755 -2040.818655 -1874.107712
63538    gdb_63539              CC1(C)OC11CC2NC12       3.06096    1.322330    1.173450   1.2791   79.35 -0.2322  0.0714  0.3036  1149.0177  0.169198 -403.090650 -403.081815 -403.080871 -403.123745  34.180 -1889.933489 -1902.164894 -1913.426798 -1754.452413
63539    gdb_63540              CC1(C)OC11CC2OC12       3.09641    1.322850    1.174450   0.4602   75.41 -0.2505  0.0731  0.3236  1130.2287  0.156389 -422.973387 -422.964645 -422.963700 -423.006454  33.438 -1828.620839 -1840.022050 -1850.690331 -1699.859758
63540    gdb_63541              CC1(C)OC11CN2CC12       3.13638    1.296970    1.161000   2.6569   78.98 -0.2319  0.0731  0.3051  1155.9003  0.169015 -403.090123 -403.081288 -403.080344 -403.123245  33.981 -1889.602791 -1901.834197 -1913.096101 -1754.138659
63541    gdb_63542              CC1(O)CC11CC2CC12       2.89326    1.340910    1.218210   1.1985   83.14 -0.2327  0.0768  0.3095  1143.8862  0.181309 -387.044223 -387.035399 -387.034455 -387.077145  35.054 -2009.404300 -2022.531788 -2034.386688 -1867.437291
63542    gdb_63543              CC1(O)CC11CC2CN12       2.90602    1.430420    1.279610   2.1259   78.92 -0.2285  0.0708  0.2993  1085.1189  0.169589 -403.084317 -403.075602 -403.074658 -403.117131  34.242 -1885.959474 -1898.266181 -1909.528085 -1750.302069
63543    gdb_63544              CC1(O)CC11CC2NC12       2.93884    1.344090    1.222850   1.8226   79.98 -0.2186  0.0776  0.2962  1123.4959  0.169843 -403.080852 -403.072163 -403.071219 -403.113685  34.304 -1883.785156 -1896.108177 -1907.370081 -1748.139673
63544    gdb_63545              CC1(O)CC11CC2OC12       2.97385    1.345880    1.225090   2.8363   75.93 -0.2416  0.0732  0.3148  1104.2844  0.157081 -422.964989 -422.956395 -422.955450 -422.997793  33.556 -1823.351019 -1834.845101 -1845.513382 -1694.424902
63545    gdb_63546              CC1(O)CC11CN2CC12       2.98893    1.322390    1.214350   2.5648   79.30 -0.2214  0.0693  0.2908  1127.0193  0.169725 -403.081080 -403.072385 -403.071441 -403.113956  34.112 -1883.928228 -1896.247484 -1907.509388 -1748.309727
63546    gdb_63547              CC1(O)CC11OC2CC12       2.99235    1.372540    1.262370   1.2327   76.19 -0.2246  0.0701  0.2947  1090.6674  0.156877 -422.960179 -422.951564 -422.950620 -422.992944  33.773 -1820.332700 -1831.813605 -1842.482513 -1691.382111
63547    gdb_63548               CC1(C)CC11CC=CC1       2.97797    1.271710    1.072570   0.1660   90.75 -0.2309  0.0330  0.2638  1245.9081  0.205619 -351.164279 -351.155138 -351.154194 -351.197674  36.129 -2221.073753 -2235.780054 -2248.820946 -2066.288618
63548    gdb_63549               CC1(C)CC11CN=CO1       3.03313    1.345240    1.153660   1.8633   79.55 -0.2321  0.0249  0.2570  1146.9701  0.170463 -403.157004 -403.148169 -403.147224 -403.190345  33.567 -1931.571221 -1943.802626 -1955.063903 -1796.244513
63549    gdb_63550               CC1(C)OC11CC=CC1       3.18722    1.283550    1.062110   1.7191   83.57 -0.2413  0.0266  0.2679  1213.5095  0.181089 -387.099852 -387.090804 -387.089859 -387.133290  34.976 -2044.311998 -2057.298924 -2069.153197 -1902.668784
63550    gdb_63551               CC1(O)CC11CC=CC1       3.00735    1.292850    1.101710   1.3157   83.83 -0.2294  0.0350  0.2645  1190.0288  0.181695 -387.090731 -387.081743 -387.080799 -387.124395  35.112 -2038.588488 -2051.613065 -2063.467965 -1897.087091
63551    gdb_63552               CC1(O)CC11CN=CO1       3.13492    1.351240    1.167800   2.9231   72.70 -0.2333  0.0251  0.2584  1100.7512  0.146519 -439.077537 -439.068959 -439.068014 -439.110624  32.496 -1745.371730 -1755.986673 -1766.061957 -1623.000573
63552    gdb_63553               CC1(C)CC11CCC1=O       2.45876    1.453020    1.122970   2.8363   84.99 -0.2330 -0.0167  0.2164  1184.6842  0.180555 -387.102108 -387.092678 -387.091733 -387.135992  35.867 -2045.727658 -2058.474876 -2070.329149 -1904.364313
63553    gdb_63554               CC1(C)CC11CNC1=O       2.54284    1.446960    1.127370   3.5014   80.97 -0.2433  0.0335  0.2768  1159.5785  0.169807 -403.167742 -403.158306 -403.157362 -403.201670  35.215 -1938.309413 -1950.163685 -1961.425589 -1803.351052
63554    gdb_63555               CC1(C)CC11COC1=N       2.57314    1.434960    1.127120   2.5970   81.39 -0.2534  0.0256  0.2790  1161.9484  0.170022 -403.144247 -403.135178 -403.134234 -403.177584  34.575 -1923.566089 -1935.650657 -1946.912561 -1788.236870
63555    gdb_63556               CC1(C)CC11COC1=O       2.59431    1.435780    1.131330   4.2958   76.29 -0.2664  0.0089  0.2753  1141.6637  0.158094 -423.049489 -423.040571 -423.039627 -423.082790  33.493 -1876.375529 -1887.666299 -1898.335207 -1747.761285
63556    gdb_63557               CC1(C)CC11NCC1=O       2.47859    1.477360    1.137810   2.3387   81.57 -0.2289 -0.0224  0.2065  1157.1506  0.169177 -403.137890 -403.128563 -403.127618 -403.171643  35.198 -1919.577014 -1931.499685 -1942.760961 -1784.508839
63557    gdb_63558               CC1(C)CC11OCC1=O       2.50377    1.486710    1.147010   1.4010   78.13 -0.2419 -0.0292  0.2127  1136.7904  0.156389 -423.017387 -423.008202 -423.007258 -423.051004  34.362 -1856.231235 -1867.354460 -1878.023368 -1727.815284
63558    gdb_63559               CC1(C)NC11CCC1=O       2.51372    1.465230    1.125940   2.0454   81.81 -0.2427 -0.0288  0.2139  1163.2152  0.169140 -403.147315 -403.138025 -403.137080 -403.181067  35.060 -1925.491286 -1937.437175 -1948.698452 -1790.422484
63559    gdb_63560               CC1(C)NC11CNC1=O       2.61597    1.456840    1.119570   2.6090   77.54 -0.2476  0.0211  0.2686  1142.1328  0.158407 -419.213463 -419.204178 -419.203234 -419.247222  34.435 -1818.395580 -1829.455426 -1840.124334 -1689.708545
63560    gdb_63561               CC1(C)NC11COC1=N       2.64898    1.443610    1.119460   1.6162   78.06 -0.2506  0.0126  0.2632  1144.6692  0.158518 -419.190053 -419.181097 -419.180153 -419.223329  33.841 -1803.705595 -1814.971891 -1825.640799 -1674.715472
63561    gdb_63562               CC1(C)NC11COC1=O       2.66729    1.444260    1.123890   3.2547   73.05 -0.2657 -0.0047  0.2610  1124.6505  0.146541 -439.094044 -439.085239 -439.084294 -439.127278  32.767 -1755.730021 -1766.202519 -1776.277804 -1633.451108
63562    gdb_63563               CC1(C)OC11CCC1=O       2.55636    1.462990    1.115730   3.2874   77.60 -0.2407 -0.0369  0.2038  1154.3823  0.155979 -423.028666 -423.019372 -423.018427 -423.062532  34.597 -1863.308909 -1874.363735 -1885.032016 -1735.049207
63563    gdb_63564               CC1(C)OC11CNC1=N       2.64149    1.465430    1.106980   3.7676   78.76 -0.2359  0.0157  0.2516  1150.9856  0.157507 -419.188876 -419.179627 -419.178683 -419.222353  34.829 -1802.967016 -1814.049453 -1824.718361 -1674.103023
63564    gdb_63565               CC1(C)OC11CNC1=O       2.66704    1.454760    1.107100   4.0001   73.67 -0.2464  0.0128  0.2592  1134.0609  0.145375 -439.095279 -439.086036 -439.085091 -439.129019  33.898 -1756.504995 -1766.702644 -1776.777928 -1634.543601
63565    gdb_63566               CC1(C)OC11COC1=N       2.70423    1.442330    1.108500   2.8377   74.31 -0.2679  0.0034  0.2713  1135.8880  0.145429 -439.071626 -439.062684 -439.061740 -439.104985  33.302 -1741.662525 -1752.049054 -1762.124966 -1619.462050
63566    gdb_63567               CC1(C)OC11COC1=O       2.72375    1.439620    1.111520   4.1747   69.21 -0.2713 -0.0143  0.2571  1116.9489  0.133453 -458.975161 -458.966361 -458.965417 -459.008492  32.252 -1693.400807 -1702.987890 -1712.470806 -1577.920326
63567    gdb_63568               CC1(O)CC11CCC1=O       2.50818    1.516850    1.174110   3.2415   78.06 -0.2344 -0.0265  0.2079  1115.2267  0.157083 -423.028958 -423.020003 -423.019059 -423.062331  34.293 -1863.492142 -1874.759694 -1885.428602 -1734.923078
63568    gdb_63569               CC1(O)CC11CNC1=O       2.59743    1.509330    1.175690   4.0393   73.76 -0.2398  0.0190  0.2587  1091.1912  0.146548 -439.093677 -439.084848 -439.083904 -439.126800  33.526 -1755.499726 -1765.957163 -1776.033075 -1633.151158
63569    gdb_63570               CC1(O)CC11COC1=N       2.62366    1.494320    1.174590   2.6758   74.26 -0.2427  0.0155  0.2583  1093.6189  0.146523 -439.071077 -439.062469 -439.061525 -439.103996  33.023 -1741.318022 -1751.914139 -1761.990051 -1618.841443
63570    gdb_63571               CC1(O)CC11COC1=O       2.65777    1.483570    1.173350   3.9921   69.22 -0.2541 -0.0009  0.2532  1078.3264  0.134462 -458.973809 -458.965262 -458.964318 -459.006809  32.120 -1692.552415 -1702.298258 -1711.781174 -1576.864229
63571    gdb_63572               CC1(O)CC11NCC1=O       2.55172    1.477900    1.154030   3.3374   74.61 -0.2314 -0.0201  0.2113  1113.4179  0.145056 -439.058725 -439.049511 -439.048566 -439.092557  34.253 -1733.567031 -1743.782878 -1753.858162 -1611.663368
63572    gdb_63573               CC1(O)CC11OCC1=O       2.58618    1.482710    1.158020   2.4549   71.29 -0.2443 -0.0279  0.2163  1095.2276  0.132299 -458.938224 -458.929187 -458.928243 -458.971830  33.390 -1670.222508 -1679.660870 -1689.143786 -1554.914591
63573    gdb_63574               CC1(C)CC11CCC=C1       2.97833    1.255570    1.065830   0.1964   93.06 -0.2141  0.0299  0.2440  1260.5394  0.205777 -351.165924 -351.156685 -351.155741 -351.199442  36.289 -2222.106005 -2236.750810 -2249.791702 -2067.398054
63574    gdb_63575               CC1(C)CC11COC=N1       3.04389    1.324460    1.135510   1.3651   80.75 -0.2255  0.0221  0.2476  1156.6428  0.170736 -403.158381 -403.149594 -403.148650 -403.191590  33.476 -1932.435301 -1944.696827 -1955.958731 -1797.025761
63575    gdb_63576               CC1(C)CC11OCC=C1       2.97385    1.338980    1.143630   1.2835   86.92 -0.2054  0.0169  0.2223  1179.6653  0.181174 -387.086920 -387.077834 -387.076890 -387.120379  34.987 -2036.197052 -2049.160132 -2061.015032 -1894.567015
63576    gdb_63577               CC1(C)NC11CCC=C1       3.09410    1.260300    1.058210   1.3652   90.03 -0.2149  0.0184  0.2333  1243.5600  0.194333 -367.213675 -367.204530 -367.203586 -367.247201  35.563 -2103.466016 -2117.280627 -2129.728523 -1955.140459
63577    gdb_63578               CC1(C)OC11CCC=C1       3.16167    1.267540    1.056620   1.8270   85.64 -0.2347  0.0137  0.2484  1228.3618  0.181218 -387.101240 -387.092001 -387.091057 -387.135464  35.071 -2045.182980 -2058.050052 -2069.904952 -1904.032988
63578    gdb_63579               CC1(O)CC11CCC=C1       3.06435    1.269790    1.082920   1.4234   85.89 -0.2152  0.0317  0.2469  1207.9394  0.182009 -387.092142 -387.083180 -387.082236 -387.125345  35.167 -2039.473903 -2052.514796 -2064.369696 -1897.683225
63579    gdb_63580               CC1(O)CC11COC=N1       3.13039    1.338650    1.160180   2.0385   73.42 -0.2295  0.0075  0.2370  1102.0723  0.147171 -439.084954 -439.076557 -439.075613 -439.117794  32.109 -1750.025965 -1760.754486 -1770.830398 -1627.499812
63580    gdb_63581               CC1(O)CC11OCC=C1       3.05631    1.353660    1.160000   0.7720   79.73 -0.2084  0.0189  0.2272  1129.1991  0.157415 -423.012356 -423.003539 -423.002594 -423.045564  33.866 -1853.074238 -1864.428385 -1875.096666 -1724.401635
63581    gdb_63582                CC1(CC12CCCC2)C       2.83507    1.210600    1.037710   0.1378   92.85 -0.2488  0.0837  0.3325  1319.9703  0.229541 -352.371171 -352.361556 -352.360612 -352.405639  37.727 -2350.557725 -2366.743692 -2380.970576 -2183.074946
63582    gdb_63583                CC1(C)CC11CCCO1       2.80905    1.296960    1.119400   1.4082   86.21 -0.2197  0.0825  0.3022  1233.8635  0.205519 -388.294480 -388.285118 -388.284174 -388.328383  36.258 -2166.100200 -2180.667194 -2193.708086 -2011.377816
63583    gdb_63584                CC1(C)CC11CCOC1       2.91346    1.224690    1.054770   1.5374   85.70 -0.2434  0.0828  0.3262  1265.6969  0.205744 -388.289622 -388.280240 -388.279296 -388.323921  36.027 -2163.051761 -2177.606205 -2190.647097 -2008.577870
63584    gdb_63585                CC1(C)CC11COCO1       3.04933    1.279910    1.093840   1.2882   78.88 -0.2405  0.0820  0.3225  1200.5124  0.181580 -424.215617 -424.206396 -424.205452 -424.249713  34.582 -1980.279725 -1993.157464 -2005.012364 -1838.793388
63585    gdb_63586                CC1(C)NC11CCOC1       3.03998    1.226550    1.044190   1.1139   82.25 -0.2364  0.0747  0.3111  1249.7376  0.194259 -404.336295 -404.327022 -404.326078 -404.370354  35.333 -2043.735317 -2057.468979 -2069.916875 -1895.488198
63586    gdb_63587              CC1(C2(O1)CCCC2)C       3.03113    1.219440    1.025940   1.7232   85.63 -0.2478  0.0791  0.3270  1288.4732  0.205085 -388.307211 -388.297712 -388.296768 -388.341457  36.549 -2174.089017 -2188.570042 -2201.610934 -2019.581868
63587    gdb_63588                CC1(C)OC11CCOC1       3.13675    1.230600    1.038270   1.7152   78.45 -0.2519  0.0776  0.3295  1235.9367  0.181230 -424.224367 -424.215111 -424.214166 -424.258373  34.870 -1985.770428 -1998.626205 -2010.480478 -1844.227616
63588    gdb_63589                CC1(O)CC11CCCC1       2.82600    1.240360    1.079420   1.1865   85.86 -0.2462  0.0745  0.3207  1254.8751  0.205907 -388.297923 -388.288652 -388.287707 -388.331659  36.589 -2168.260713 -2182.884810 -2195.925075 -2013.433535
63589    gdb_63590                CC1(O)CC11CCCO1       2.86252    1.320920    1.154150   2.6798   78.71 -0.2209  0.0723  0.2933  1173.2756  0.182070 -424.220972 -424.212023 -424.211079 -424.254600  34.798 -1983.640035 -1996.688457 -2008.543357 -1841.860024
63590    gdb_63591                CC1(O)CC11CCOC1       2.94495    1.248110    1.087850   2.7832   78.75 -0.2435  0.0699  0.3134  1206.6222  0.182076 -424.216018 -424.206962 -424.206018 -424.249652  34.896 -1980.531356 -1993.512634 -2005.367534 -1838.755110
63591    gdb_63592                CC1(O)CC11COCO1       2.89383    1.347610    1.194570   0.9022   71.33 -0.2339  0.0723  0.3061  1112.3441  0.158032 -460.140771 -460.131960 -460.131016 -460.174512  33.195 -1796.979953 -1808.337238 -1819.006146 -1668.385789
63592    gdb_63593                CC1(C)CC1C#CC#C       4.51136    0.701740    0.666690   1.6882  102.60 -0.2259 -0.0103  0.2155  1727.8785  0.156218 -348.702209 -348.692275 -348.691331 -348.736893  37.188 -1931.805909 -1942.460385 -1953.129293 -1804.571557
63593    gdb_63594                CC1(C)CC1C#CC#N       4.50818    0.700880    0.665940   5.9729   94.90 -0.2604 -0.0364  0.2239  1693.6431  0.146171 -364.803752 -364.794237 -364.793292 -364.838292  34.801 -1846.920884 -1856.949106 -1867.024390 -1725.973545
63594    gdb_63595                CC1(C)NC1C#CC#C       4.73535    0.695210    0.660080   2.2419   98.62 -0.2324 -0.0166  0.2158  1722.1283  0.144732 -364.742374 -364.732572 -364.731628 -364.777022  36.333 -1808.405637 -1818.253763 -1828.329675 -1687.526068
63595    gdb_63596                CC1(C)NC1C#CC#N       4.73598    0.694170    0.658930   6.3037   90.79 -0.2636 -0.0428  0.2208  1688.3532  0.134606 -380.842902 -380.833500 -380.832555 -380.877413  34.013 -1722.883690 -1732.093640 -1741.575928 -1608.295527
63596    gdb_63597                CC1(C)OC1C#CC#C       4.98162    0.694750    0.658390   1.8835   94.31 -0.2429 -0.0290  0.2140  1705.1762  0.131631 -384.626441 -384.616594 -384.615650 -384.661259  35.830 -1747.927575 -1756.858910 -1766.341826 -1633.892246
63597    gdb_63598                CC1(C)OC1C#CC#N       4.97728    0.693770    0.657220   5.0761   86.55 -0.2786 -0.0559  0.2228  1671.6137  0.121536 -400.725495 -400.716060 -400.715116 -400.760169  33.472 -1661.480680 -1669.781369 -1678.671289 -1553.732364
63598    gdb_63599                CC1(O)CC1C#CC#C       4.63440    0.701000    0.665150   2.2714   94.49 -0.2297 -0.0123  0.2174  1675.4456  0.132364 -384.625919 -384.616232 -384.615288 -384.660400  36.098 -1747.600015 -1756.631752 -1766.114668 -1633.353216
63599    gdb_63600                CC1(O)CC1C#CC#N       4.62666    0.700420    0.664600   6.0724   86.94 -0.2650 -0.0388  0.2262  1640.9020  0.122238 -400.727088 -400.717799 -400.716854 -400.761444  33.759 -1662.480301 -1670.872607 -1679.761899 -1554.532438
63600    gdb_63601                CC1(C)CC1C#CC=O       4.33971    0.666380    0.640790   4.7660   92.96 -0.2571 -0.0537  0.2034  1783.0844  0.156278 -385.869185 -385.859081 -385.858136 -385.904956  35.835 -1899.908999 -1910.456171 -1921.124451 -1773.100726
63601    gdb_63602                CC1(C)NC1C#CC=O       4.45301    0.663670    0.639700   4.5584   88.71 -0.2580 -0.0604  0.1976  1769.5146  0.144766 -401.908807 -401.898812 -401.897868 -401.944646  35.028 -1776.167990 -1785.894379 -1795.970291 -1655.779760
63602    gdb_63603                CC1(C)OC1C#CC=O       4.60917    0.664490    0.640320   3.3954   84.27 -0.2702 -0.0693  0.2009  1749.6144  0.131713 -421.792049 -421.782056 -421.781112 -421.827988  34.472 -1715.172232 -1724.011324 -1733.494240 -1601.584318
63603    gdb_63604                CC1(O)CC1C#CC=O       4.47196    0.664900    0.638340   5.3682   84.90 -0.2598 -0.0566  0.2032  1730.8801  0.132310 -421.792559 -421.782676 -421.781732 -421.828196  34.811 -1715.492262 -1724.400380 -1733.883296 -1601.714840
63604    gdb_63605              CC1(C)CC1C(=O)C#C       2.85861    1.056230    0.950110   2.7982   86.06 -0.2582 -0.0558  0.2024  1333.2995  0.155925 -385.869113 -385.859296 -385.858352 -385.903750  36.409 -1899.863819 -1910.591085 -1921.259993 -1772.343950
63605    gdb_63606              CC1(C)CC1C(=O)C#N       2.86783    1.054560    0.949140   4.5564   80.65 -0.2860 -0.0821  0.2039  1309.4098  0.145366 -401.970581 -401.961059 -401.960115 -402.005081  34.607 -1814.931731 -1824.954932 -1835.030844 -1693.703267
63606    gdb_63607              CC1(C)CN1C(=N)C#N       2.44303    1.329480    1.072080   3.2431   80.49 -0.2587 -0.0523  0.2064  1191.8260  0.146122 -398.125903 -398.116434 -398.115490 -398.160216  34.480 -1751.522574 -1761.578405 -1771.654317 -1629.816576
63607    gdb_63608              CC1(CN1C(=O)C#C)C       3.20240    1.106730    0.981830   3.4672   81.67 -0.2544 -0.0380  0.2165  1269.8393  0.144231 -401.919506 -401.909756 -401.908812 -401.954047  35.540 -1782.881708 -1792.761838 -1802.837750 -1661.678973
63608    gdb_63609              CC1(CN1C(=O)C#N)C       3.19766    1.103970    0.979030   5.1809   76.36 -0.2801 -0.0623  0.2178  1249.1893  0.133664 -418.021430 -418.011957 -418.011013 -418.055882  33.748 -1698.235764 -1707.400533 -1716.883449 -1583.354554
63609    gdb_63610              CC1(C)NC1C(=O)C#C       2.91161    1.059500    0.944230   4.1157   82.31 -0.2514 -0.0605  0.1908  1318.7913  0.144374 -401.906923 -401.897200 -401.896256 -401.941608  35.622 -1774.985763 -1784.882835 -1794.958747 -1653.873388
63610    gdb_63611              CC1(C)NC1C(=O)C#N       2.90848    1.060180    0.946610   4.8019   77.00 -0.2730 -0.0878  0.1852  1292.8552  0.133748 -418.007877 -417.998445 -417.997500 -418.042407  33.849 -1689.731135 -1698.921632 -1708.403920 -1574.898870
63611    gdb_63612              CC1(C)OC1C(=O)C#C       2.93840    1.071160    0.955770   3.8061   78.10 -0.2657 -0.0697  0.1961  1293.8406  0.131398 -421.790668 -421.780958 -421.780014 -421.825434  34.985 -1714.305642 -1723.322319 -1732.805235 -1599.981660
63612    gdb_63613              CC1(C)OC1C(=O)C#N       2.93897    1.071040    0.957620   3.8332   72.88 -0.2932 -0.0980  0.1952  1268.7988  0.120709 -437.890136 -437.880706 -437.879762 -437.924762  33.248 -1628.118536 -1636.421735 -1645.311655 -1520.084077
63613    gdb_63614              CC1(O)CC1C(=O)C#C       2.93621    1.057890    0.955870   2.0021   78.63 -0.2600 -0.0588  0.2012  1283.3009  0.132014 -421.793001 -421.783393 -421.782449 -421.827487  35.368 -1715.769621 -1724.850304 -1734.333220 -1601.269936
63614    gdb_63615              CC1(O)CC1C(=O)C#N       2.96425    1.043380    0.949440   3.9046   74.51 -0.2731 -0.0825  0.1906  1264.6840  0.121686 -437.896014 -437.886840 -437.885896 -437.930151  33.409 -1631.807034 -1640.270875 -1649.160795 -1523.465723
63615    gdb_63616              CC1(C)CC1C(=O)C=O       2.57913    1.129910    0.957670   1.9040   79.30 -0.2458 -0.0899  0.1559  1308.6144  0.156141 -423.046259 -423.036548 -423.035604 -423.081013  35.286 -1874.348675 -1885.141830 -1895.810738 -1746.646201
63616    gdb_63617              CC1(C)CN1C(=N)C=O       3.48679    1.005010    0.909910   3.4514   80.11 -0.2451 -0.0718  0.1733  1342.7035  0.156747 -419.198578 -419.188873 -419.187929 -419.233194  35.230 -1809.055109 -1819.851401 -1830.520309 -1680.905848
63617    gdb_63618              CC1(CN1C(=O)C=O)C       2.84079    1.183070    1.001340   2.6229   75.31 -0.2464 -0.0773  0.1691  1242.9918  0.144253 -439.096788 -439.087052 -439.086108 -439.131568  34.568 -1757.451906 -1767.340193 -1777.416105 -1636.143121
63618    gdb_63619              CC1(C)NC1C(=O)C=O       2.63695    1.132030    0.951330   2.4604   75.80 -0.2443 -0.0951  0.1492  1294.1914  0.144599 -439.083624 -439.074015 -439.073071 -439.118400  34.509 -1749.191378 -1759.159358 -1769.235270 -1627.880083
63619    gdb_63620              CC1(C)OC1C(=O)C=O       2.66042    1.145770    0.963930   2.0438   71.60 -0.2535 -0.1038  0.1497  1269.0610  0.131462 -458.966042 -458.956398 -458.955453 -459.001000  33.981 -1687.678553 -1696.736018 -1706.218306 -1573.219029
63620    gdb_63621              CC1(O)CC1C(=O)C=O       2.65040    1.120280    0.959970   1.5019   72.95 -0.2461 -0.0910  0.1551  1262.8061  0.132374 -458.971755 -458.962353 -458.961409 -459.006238  34.137 -1691.263512 -1700.472834 -1709.955750 -1576.505921
63621    gdb_63622              CC1(C)CC1C1(C)CC1       2.61060    1.122680    1.071160   0.0500   92.86 -0.2383  0.0814  0.3197  1350.9052  0.227289 -352.339306 -352.329007 -352.328062 -352.373975  40.176 -2330.562151 -2346.318902 -2360.545158 -2163.205501
63622    gdb_63623              CC1(C)CC1C1(C)CO1       2.67412    1.118240    1.063900   1.8722   85.52 -0.2485  0.0762  0.3247  1315.8102  0.202919 -388.266890 -388.256709 -388.255765 -388.301812  38.705 -2148.787226 -2162.840290 -2175.881182 -1994.704274
63623    gdb_63624              CC1(C)CC1C1(O)CC1       2.76401    1.119560    1.071090   1.2370   86.48 -0.2356  0.0760  0.3116  1309.6925  0.203632 -388.268788 -388.258828 -388.257884 -388.303103  38.948 -2149.978238 -2164.169982 -2177.210874 -1995.514388
63624    gdb_63625              CC1(CN1C2(CC2)C)C       2.61106    1.202040    1.130920   1.1346   90.21 -0.2088  0.0828  0.2916  1286.0815  0.214918 -368.376481 -368.366247 -368.365303 -368.411124  39.644 -2205.285627 -2220.193985 -2233.827874 -2044.290035
63625    gdb_63626              CC1(C)NC1C1(C)CN1       2.70724    1.139760    1.064640   2.4905   85.86 -0.2329  0.0663  0.2992  1308.2566  0.204601 -384.427885 -384.417781 -384.416837 -384.463198  38.469 -2088.937928 -2103.038683 -2116.079575 -1934.740141
63626    gdb_63627              CC1(C)NC1C1(C)CO1       2.82156    1.146500    1.105500   2.7166   82.87 -0.2400  0.0718  0.3118  1274.2087  0.191851 -404.315118 -404.305172 -404.304228 -404.349507  37.714 -2030.446559 -2043.757907 -2056.205803 -1882.406518
63627    gdb_63628              CC1(C)NC1C1(O)CC1       2.92318    1.119910    1.059980   2.6286   83.41 -0.2248  0.0674  0.2923  1292.9199  0.192555 -404.318019 -404.308358 -404.307414 -404.351950  37.750 -2032.266963 -2045.757151 -2058.205047 -1883.939523
63628    gdb_63629              CC1(CN1)C1OC1(C)C       2.85604    1.132470    1.092650   2.7856   82.99 -0.2390  0.0743  0.3134  1286.2400  0.191810 -404.315875 -404.305896 -404.304952 -404.350302  37.770 -2030.921583 -2044.212224 -2056.660120 -1882.905388
63629    gdb_63630              CC1(C)OC1C1(C)CO1       2.82301    1.126480    1.080200   2.2733   78.26 -0.2607  0.0783  0.3391  1271.4307  0.178424 -424.198443 -424.188295 -424.187351 -424.233936  37.374 -1969.502885 -1981.798924 -1993.653824 -1828.893178
63630    gdb_63631              CC1(C)OC1C1(O)CC1       3.01387    1.124950    1.050370   1.6948   79.62 -0.2375  0.0843  0.3218  1279.3121  0.179607 -424.202095 -424.192395 -424.191451 -424.236171  37.288 -1971.794548 -1984.371711 -1996.226611 -1830.295661
63631    gdb_63632              CC1(CC1)C1OC1(C)C       2.82975    1.129670    1.085630   1.7358   85.92 -0.2541  0.0880  0.3420  1304.5434  0.202962 -388.276020 -388.265820 -388.264876 -388.310540  38.796 -2154.516383 -2168.557525 -2181.598417 -2000.181172
63632    gdb_63633              CC1(O)CC1C1(C)CC1       2.65644    1.126080    1.075940   1.3361   85.80 -0.2386  0.0771  0.3158  1301.5005  0.203519 -388.264564 -388.254542 -388.253598 -388.298906  39.086 -2147.327640 -2161.480478 -2174.521370 -1992.880733
63633    gdb_63634              CC1(O)CC1C1(C)CO1       2.73057    1.117170    1.063650   2.9229   78.53 -0.2475  0.0698  0.3173  1269.6157  0.179205 -424.191377 -424.181498 -424.180553 -424.225998  37.576 -1965.068906 -1977.533745 -1989.388018 -1823.912012
63634    gdb_63635              CC1(O)CC1C1(O)CC1       2.86709    1.114810    1.035160   1.1727   79.69 -0.2438  0.0670  0.3109  1279.5074  0.179932 -424.192052 -424.182341 -424.181396 -424.226246  37.811 -1965.492475 -1978.062735 -1989.917008 -1824.067634
63635    gdb_63636                CC1(C)CC1C1CCC1       3.25091    0.912750    0.858280   0.1108   94.17 -0.2510  0.0840  0.3350  1534.9104  0.228410 -352.343499 -352.333517 -352.332573 -352.378467  38.323 -2333.193296 -2349.148967 -2363.375852 -2166.024271
63636    gdb_63637                CC1(C)CC1C1CCO1       3.55095    1.030720    0.930530   1.6155   86.69 -0.2456  0.0779  0.3235  1385.9452  0.204855 -388.267066 -388.257361 -388.256417 -388.301810  36.430 -2148.897668 -2163.249426 -2176.290318 -1994.703019
63637    gdb_63638                CC1(C)CC1C1COC1       3.31503    0.907850    0.861960   2.0438   86.22 -0.2409  0.0781  0.3190  1483.0707  0.204676 -388.261483 -388.251625 -388.250681 -388.296871  36.492 -2145.394285 -2159.650035 -2172.690927 -1991.603752
63638    gdb_63639                CC1(CN1C2CCC2)C       3.25387    0.985870    0.921260   1.0718   91.03 -0.2186  0.0807  0.2993  1442.3083  0.216312 -368.382057 -368.372199 -368.371255 -368.416892  37.593 -2208.784617 -2223.928919 -2237.562807 -2047.909507
63639    gdb_63640                CC1(CN1C2COC2)C       3.29986    0.985550    0.930730   2.7686   83.19 -0.2298  0.0730  0.3027  1388.0904  0.192587 -404.298669 -404.288978 -404.288033 -404.333791  35.740 -2020.124663 -2033.596027 -2046.043295 -1872.544587
63640    gdb_63641                CC1(C)NC1C1CCO1       3.50851    1.089590    0.968030   2.2436   83.16 -0.2363  0.0703  0.3066  1327.8897  0.193763 -404.310079 -404.300617 -404.299673 -404.344509  35.450 -2027.284541 -2040.899604 -2053.347500 -1879.270228
63641    gdb_63642                CC1(C)OC1C1CCC1       3.51133    0.898160    0.856200   1.7633   86.97 -0.2525  0.0846  0.3372  1508.5908  0.204211 -388.274278 -388.264424 -388.263479 -388.309397  36.889 -2153.423263 -2167.681522 -2180.721787 -1999.463930
63642    gdb_63643                CC1(C)OC1C1CCO1       3.57283    1.106050    0.978130   1.6058   79.37 -0.2462  0.0743  0.3205  1302.0267  0.180708 -424.196060 -424.186553 -424.185608 -424.230756  34.910 -1968.007531 -1980.705803 -1992.560076 -1826.897700
63643    gdb_63644                CC1(C)OC1C1COC1       3.57830    0.896710    0.866600   2.2018   79.08 -0.2479  0.0788  0.3267  1450.8821  0.180383 -424.191580 -424.181827 -424.180882 -424.227301  35.074 -1965.196291 -1977.740196 -1989.594468 -1824.729656
63644    gdb_63645                CC1(O)CC1C1CCC1       3.32871    0.918160    0.858610   1.3247   86.98 -0.2443  0.0758  0.3201  1482.1157  0.204668 -388.268324 -388.258624 -388.257680 -388.303036  37.210 -2149.687074 -2164.041970 -2177.082862 -1995.472345
63645    gdb_63646                CC1(O)CC1C1CCO1       3.60617    1.039910    0.937800   1.1667   79.33 -0.2438  0.0775  0.3214  1326.7305  0.181186 -424.192292 -424.182910 -424.181966 -424.226683  35.286 -1965.643077 -1978.419788 -1990.274688 -1824.341855
63646    gdb_63647                CC1(O)CC1C1COC1       3.40009    0.912990    0.862330   3.0106   79.11 -0.2416  0.0697  0.3114  1430.8135  0.180940 -424.186081 -424.176512 -424.175568 -424.221195  35.367 -1961.745619 -1974.404985 -1986.259885 -1820.898086
63647    gdb_63648                CC1(C)CC1CC1CC1       3.81262    0.768300    0.739410   0.1545   93.76 -0.2519  0.0888  0.3407  1708.8755  0.227731 -352.339426 -352.329071 -352.328127 -352.375139  39.305 -2330.637452 -2346.359062 -2360.585947 -2163.935921
63648    gdb_63649                CC1(C)CC1CC1CO1       3.80864    0.766000    0.727070   1.7083   87.35 -0.2551  0.0864  0.3415  1679.0265  0.203940 -388.263206 -388.253153 -388.252209 -388.298638  37.490 -2146.475483 -2160.608868 -2173.649760 -1992.712560
63649    gdb_63650                CC1(C)CC1CN1CC1       3.88388    0.800530    0.768330   1.0068   90.98 -0.2289  0.0856  0.3145  1636.3490  0.216064 -368.373270 -368.363151 -368.362207 -368.408514  38.202 -2203.270695 -2218.251218 -2231.885106 -2042.652237
63650    gdb_63651                CC1(C)CC1OC1CC1       3.87817    0.861060    0.825700   0.9016   87.26 -0.2331  0.0867  0.3198  1544.6223  0.203298 -388.257321 -388.247257 -388.246313 -388.292641  37.959 -2142.782593 -2156.909075 -2169.949967 -1988.949389
63651    gdb_63652                CC1(C)CN1CC1CN1       3.28634    0.938260    0.885970   2.8571   86.69 -0.2303  0.0795  0.3098  1461.0381  0.204927 -384.417364 -384.407404 -384.406460 -384.452813  37.282 -2082.335906 -2096.527022 -2109.567914 -1928.223460
63652    gdb_63653                CC1(C)CN1CC1CO1       4.00893    0.795860    0.765370   2.0937   83.34 -0.2291  0.0806  0.3097  1594.4492  0.191810 -404.298657 -404.288688 -404.287744 -404.334029  36.737 -2020.117133 -2033.414049 -2045.861945 -1872.693934
63653    gdb_63654                CC1(C)NC1CN1CC1       4.00769    0.820220    0.785990   0.9299   87.60 -0.2279  0.0793  0.3071  1590.6716  0.204754 -384.419590 -384.409575 -384.408631 -384.454844  37.405 -2083.732741 -2097.889344 -2110.930236 -1929.497931
63654    gdb_63655                CC1(C)OC1CC1CC1       3.97939    0.806660    0.776830   1.6924   86.70 -0.2521  0.0931  0.3452  1616.6059  0.203507 -388.271114 -388.260905 -388.259961 -388.306861  37.877 -2151.437824 -2165.473318 -2178.514210 -1997.872567
63655    gdb_63656                CC1(C)OC1CC1CO1       4.22153    0.778610    0.727670   2.4001   80.19 -0.2585  0.0857  0.3441  1631.5643  0.179492 -424.194356 -424.184360 -424.183416 -424.230150  36.168 -1966.938256 -1979.329676 -1991.184576 -1826.517429
63656    gdb_63657                CC1(C)OC1CN1CC1       4.09759    0.835560    0.801020   1.7506   83.84 -0.2331  0.0907  0.3238  1553.7898  0.191863 -404.304620 -404.294667 -404.293723 -404.339871  36.775 -2023.858970 -2037.165925 -2049.613821 -1876.359842
63657    gdb_63658                CC1(O)CC1CC1CC1       3.91048    0.766860    0.738500   1.1911   86.41 -0.2439  0.0776  0.3215  1655.4771  0.204051 -388.264301 -388.254265 -388.253321 -388.299634  38.160 -2147.162606 -2161.306658 -2174.347550 -1993.337559
63658    gdb_63659                CC1(O)CC1CC1CO1       3.94544    0.763340    0.726490   2.8955   80.10 -0.2491  0.0740  0.3231  1628.1457  0.180160 -424.187723 -424.177959 -424.177015 -424.222828  36.387 -1962.775988 -1975.312991 -1987.167891 -1821.922808
63659    gdb_63660                CC1(O)CC1CN1CC1       3.98641    0.800060    0.768840   2.2718   83.68 -0.2305  0.0757  0.3062  1581.7396  0.192343 -404.297820 -404.288011 -404.287067 -404.332753  37.060 -2019.591908 -2032.989225 -2045.437122 -1871.893232
63660    gdb_63661                CC1(O)CC1OC1CC1       3.10701    1.008630    0.928070   0.7910   79.69 -0.2301  0.0781  0.3081  1372.2576  0.179615 -424.181129 -424.171418 -424.170474 -424.216002  36.802 -1958.638194 -1971.208454 -1983.063354 -1817.639432
63661    gdb_63662                 CC1(C)CC1CCC#C       4.21909    0.669050    0.633890   0.8949   93.30 -0.2518  0.0592  0.3110  1850.6198  0.202799 -351.121245 -351.110495 -351.109550 -351.157307  39.939 -2194.069531 -2207.766170 -2220.806434 -2040.957962
63662    gdb_63663                 CC1(C)CC1CCC#N       4.25723    0.667120    0.632940   4.3138   88.16 -0.2735  0.0388  0.3124  1816.4176  0.192677 -367.230367 -367.220014 -367.219070 -367.266182  37.785 -2113.940397 -2126.996976 -2139.444872 -1967.051207
63663    gdb_63664                 CC1(C)CC1NCC#N       4.23564    0.716200    0.675630   4.3803   85.01 -0.2331  0.0249  0.2580  1709.3782  0.180991 -383.262465 -383.252193 -383.251249 -383.298211  37.313 -1985.478009 -1997.696237 -2009.551137 -1844.922896
63664    gdb_63665                 CC1(C)CC1OCC#C       4.21830    0.756710    0.707550   1.1419   86.73 -0.2476  0.0342  0.2818  1666.9371  0.178459 -387.033890 -387.023416 -387.022472 -387.069651  38.379 -2002.920249 -2015.012348 -2026.867248 -1862.734739
63665    gdb_63666                 CC1(C)CC1OCC#N       3.38701    0.903820    0.871520   3.1966   80.22 -0.2642  0.0118  0.2760  1435.0911  0.168457 -403.140542 -403.130535 -403.129591 -403.175998  36.247 -1921.241168 -1932.737133 -1943.999037 -1787.241641
63666    gdb_63667                 CC1(CN1CCC#C)C       4.22964    0.704430    0.667190   1.3920   90.13 -0.2269  0.0582  0.2851  1763.1966  0.190842 -367.158170 -367.147581 -367.146637 -367.193992  39.105 -2068.636129 -2081.544617 -2093.992513 -1921.751333
63667    gdb_63668                 CC1(CN1CCC#N)C       4.26097    0.701340    0.665530   4.3169   85.04 -0.2407  0.0375  0.2782  1731.8953  0.180639 -383.267049 -383.256837 -383.255893 -383.302711  36.988 -1988.354510 -2000.610389 -2012.465289 -1847.746686
63668    gdb_63669                 CC1(C)NC1CCC#N       4.53111    0.676260    0.640190   5.2696   84.88 -0.2548  0.0406  0.2954  1778.3607  0.181394 -383.276125 -383.265917 -383.264973 -383.311933  36.929 -1994.049782 -2006.308170 -2018.163070 -1853.533574
63669    gdb_63670                 CC1(C)OC1CCC#C       4.68278    0.681740    0.644250   1.8800   86.13 -0.2577  0.0570  0.3147  1788.3099  0.178524 -387.052398 -387.041778 -387.040834 -387.088595  38.519 -2014.534186 -2026.534668 -2038.389568 -1874.622269
63670    gdb_63671                 CC1(C)OC1CCC#N       4.71412    0.683620    0.646790   4.4587   80.98 -0.2736  0.0365  0.3101  1746.7346  0.168410 -403.161053 -403.150849 -403.149905 -403.196982  36.349 -1934.112005 -1945.484350 -1956.746254 -1800.409290
63671    gdb_63672                 CC1(O)CC1CCC#C       4.33199    0.668240    0.633270   1.6132   85.89 -0.2486  0.0581  0.3067  1795.4180  0.179011 -387.046095 -387.035624 -387.034680 -387.081901  38.840 -2010.578997 -2022.672978 -2034.527878 -1870.421724
63672    gdb_63673                 CC1(O)CC1CCC#N       4.36828    0.666400    0.632390   4.5034   80.81 -0.2610  0.0376  0.2985  1761.0837  0.168854 -403.155069 -403.144990 -403.144045 -403.190658  36.692 -1930.356991 -1941.807775 -1953.069052 -1796.440923
63673    gdb_63674                 CC1(O)CC1NCC#N       4.33704    0.715380    0.674530   4.7704   77.78 -0.2356  0.0228  0.2584  1655.8809  0.157235 -419.186371 -419.176410 -419.175465 -419.221807  36.195 -1801.395106 -1812.030756 -1822.699037 -1673.760403
63674    gdb_63675                 CC1(O)CC1OCC#C       2.40121    1.238940    0.999120   0.6275   77.09 -0.2393  0.0307  0.2700  1255.7074  0.154909 -422.957513 -422.947435 -422.946491 -422.992738  37.204 -1818.659761 -1829.222620 -1839.891529 -1691.252844
63675    gdb_63676                 CC1(O)CC1OCC#N       2.43932    1.253380    1.010010   3.0739   72.42 -0.2535  0.0091  0.2626  1221.7060  0.144699 -439.063999 -439.054333 -439.053389 -439.098830  35.125 -1736.876514 -1746.808726 -1756.884638 -1615.599732
63676    gdb_63677                 CC1(C)CC1CCC=O       4.25488    0.622600    0.600010   2.9284   88.47 -0.2455 -0.0185  0.2270  1927.2733  0.202710 -388.298652 -388.287911 -388.286967 -388.335386  38.701 -2168.718167 -2182.419826 -2195.460718 -2015.772261
63677    gdb_63678                 CC1(C)CC1CNC=O       3.69215    0.706710    0.693930   3.8223   85.55 -0.2445  0.0353  0.2798  1738.9926  0.192833 -404.371380 -404.360968 -404.360023 -404.407868  37.769 -2065.751470 -2078.770400 -2091.217668 -1919.028571
63678    gdb_63679                 CC1(C)CC1COC=O       4.07329    0.720140    0.701500   4.4417   81.16 -0.2722  0.0115  0.2837  1684.8577  0.180060 -424.242518 -424.232331 -424.231387 -424.278500  36.613 -1997.160344 -2009.431910 -2021.286810 -1856.857489
63679    gdb_63680                 CC1(C)CC1OCC=O       3.59570    0.753100    0.721550   2.7645   80.46 -0.2479 -0.0286  0.2193  1651.5177  0.178202 -424.214376 -424.203866 -424.202921 -424.250995  37.305 -1979.500986 -1991.569866 -2003.424139 -1839.597854
63680    gdb_63681                 CC1(CN1CCC=O)C       4.28320    0.660060    0.635640   2.8841   85.25 -0.2318 -0.0209  0.2109  1826.0079  0.190617 -404.334918 -404.324268 -404.323324 -404.371645  37.934 -2042.871237 -2055.740819 -2068.188715 -1896.298313
63681    gdb_63682                 CC1(C)NC1CNC=O       4.05261    0.712050    0.701890   3.7320   82.12 -0.2423  0.0362  0.2785  1701.1686  0.181664 -420.417834 -420.407599 -420.406655 -420.454297  36.803 -1946.297602 -1958.538420 -1970.393320 -1805.936389
63682    gdb_63683                 CC1(C)NC1COC=O       3.97315    0.761230    0.741450   5.0874   77.56 -0.2576  0.0145  0.2721  1603.2696  0.168730 -440.288511 -440.278445 -440.277501 -440.324353  35.848 -1877.417194 -1888.875509 -1900.137413 -1743.403862
63683    gdb_63684                 CC1(C)OC1CCC=O       4.77417    0.636530    0.607940   3.2512   81.37 -0.2496 -0.0209  0.2287  1861.2188  0.178525 -424.229812 -424.219224 -424.218279 -424.266621  37.244 -1989.187215 -2001.207150 -2013.061422 -1849.403310
63684    gdb_63685                 CC1(C)OC1CNC=O       4.16808    0.714810    0.702990   2.9652   78.39 -0.2521  0.0301  0.2822  1681.9686  0.168583 -440.302570 -440.292312 -440.291368 -440.339130  36.294 -1886.239343 -1897.577176 -1908.839080 -1752.676563
63685    gdb_63686                 CC1(C)OC1COC=N       3.94083    0.785750    0.757820   4.3524   78.56 -0.2559  0.0260  0.2819  1588.4247  0.167919 -440.268704 -440.258446 -440.257502 -440.304792  36.301 -1864.988123 -1876.325956 -1887.587860 -1731.129159
63686    gdb_63687                 CC1(C)OC1COC=O       3.99386    0.777110    0.755850   5.4419   73.80 -0.2705  0.0085  0.2790  1566.7176  0.155632 -460.171909 -460.161813 -460.160869 -460.207947  35.324 -1816.519328 -1827.070265 -1837.739173 -1689.366552
63687    gdb_63688                 CC1(O)CC1CCC=O       4.29905    0.630440    0.607600   2.6789   80.99 -0.2463 -0.0199  0.2265  1851.6458  0.178998 -424.223328 -424.212882 -424.211938 -424.259765  37.571 -1985.118446 -1997.227488 -2009.082388 -1845.101108
63688    gdb_63689                 CC1(O)CC1CNC=O       3.86493    0.704320    0.683290   4.7719   78.38 -0.2459  0.0338  0.2797  1695.2059  0.168940 -440.295787 -440.285616 -440.284672 -440.332268  36.701 -1881.982950 -1893.375376 -1904.637280 -1748.370596
63689    gdb_63690                 CC1(O)CC1COC=N       4.74361    0.657890    0.633400   3.6458   79.81 -0.2575  0.0250  0.2825  1791.1088  0.168220 -440.262619 -440.252330 -440.251386 -440.299136  36.639 -1861.169731 -1872.488111 -1883.750015 -1727.579968
63690    gdb_63691                 CC1(O)CC1COC=O       3.65347    0.847520    0.806620   2.6234   73.56 -0.2573  0.0039  0.2612  1458.4154  0.156353 -460.166668 -460.156799 -460.155855 -460.202443  35.394 -1813.230554 -1823.923934 -1834.592843 -1685.912743
63691    gdb_63692                 CC1(O)CC1OCC=O       3.69055    0.752920    0.720100   3.2837   73.36 -0.2498 -0.0292  0.2206  1601.1674  0.154294 -460.138442 -460.128142 -460.127198 -460.174994  36.281 -1795.518485 -1805.941409 -1816.610317 -1668.688248
63692    gdb_63693              CC1(C)CC2(C)CCC12       2.36503    1.506580    1.172520   0.0756   92.38 -0.2542  0.0795  0.3337  1221.3977  0.228000 -352.347472 -352.337757 -352.336813 -352.381515  38.593 -2335.686389 -2351.809606 -2366.036490 -2167.936918
63693    gdb_63694              CC1(C)CC2(C)COC12       2.42945    1.551310    1.198880   1.7232   85.24 -0.2373  0.0726  0.3099  1169.1512  0.204352 -388.272680 -388.263242 -388.262298 -388.306160  36.856 -2152.420503 -2166.939807 -2179.980699 -1997.432683
63694    gdb_63695              CC1(C)CC2(C)OCC12       2.52931    1.486420    1.196830   1.6574   85.18 -0.2358  0.0815  0.3173  1174.6070  0.204121 -388.274311 -388.264857 -388.263912 -388.308230  36.987 -2153.443971 -2167.953234 -2180.993498 -1998.731627
63695    gdb_63696              CC1(C)CC2(O)CCC12       2.40788    1.549570    1.185900   1.2125   85.31 -0.2427  0.0793  0.3220  1165.7693  0.204434 -388.274344 -388.264904 -388.263960 -388.307703  37.533 -2153.464678 -2167.982727 -2181.023619 -1998.400929
63696    gdb_63697              CC1(C)CC2(O)COC12       2.49961    1.546140    1.205310   2.3278   77.95 -0.2399  0.0567  0.2966  1122.5467  0.180689 -424.197891 -424.188731 -424.187787 -424.231217  35.729 -1969.156500 -1982.072518 -1993.927418 -1827.186981
63697    gdb_63698              CC1(C)OC2(C)CCC12       2.39239    1.608010    1.238750   1.4502   85.29 -0.2332  0.0825  0.3157  1152.3489  0.203887 -388.282841 -388.273362 -388.272418 -388.316346  37.314 -2158.796622 -2173.290198 -2186.331090 -2003.824490
63698    gdb_63699              CC1(C)OC2(C)COC12       2.44600    1.660110    1.258510   1.3298   78.23 -0.2401  0.0654  0.3055  1103.5192  0.180035 -424.205311 -424.196042 -424.195098 -424.238588  35.656 -1973.812617 -1986.660236 -1998.515136 -1831.812350
63699    gdb_63700              CC1(O)CC2(C)CCC12       2.41712    1.542530    1.184450   1.2304   85.43 -0.2464  0.0745  0.3209  1170.0703  0.204143 -388.275965 -388.266478 -388.265533 -388.309627  37.602 -2154.481870 -2168.970426 -2182.010690 -1999.608257
63700    gdb_63701              CC1(O)CC2(C)COC12       2.48505    1.565620    1.211190   2.1980   78.16 -0.2419  0.0692  0.3110  1122.3557  0.180443 -424.199819 -424.190543 -424.189599 -424.233282  35.884 -1970.366337 -1983.209564 -1995.064464 -1828.482787
63701    gdb_63702              CC1(O)CC2(C)OCC12       2.58526    1.497840    1.203580   1.4957   78.20 -0.2376  0.0710  0.3086  1129.1772  0.180334 -424.202102 -424.192867 -424.191923 -424.235877  35.934 -1971.798940 -1984.667895 -1996.522795 -1830.111173
63702    gdb_63703              CC1(O)CC2(O)CCC12       2.49642    1.561610    1.195990   2.0921   78.07 -0.2381  0.0672  0.3053  1117.7725  0.181006 -424.203613 -424.194625 -424.193680 -424.236558  36.116 -1972.747106 -1985.771056 -1997.625328 -1830.538507
63703    gdb_63704              CC1(O)CC2(O)COC12       2.55559    1.567130    1.211260   1.3474   70.90 -0.2375  0.0603  0.2978  1076.4483  0.157070 -460.126187 -460.117321 -460.116377 -460.159305  34.523 -1787.828362 -1799.151134 -1809.820042 -1658.843259
63704    gdb_63705             CC1(C)CC2(CC12)C#C       3.32046    1.158150    1.022590   0.9018   91.00 -0.2288  0.0424  0.2712  1263.0797  0.180469 -349.905923 -349.896645 -349.895701 -349.939146  36.817 -2059.295658 -2072.138884 -2083.993785 -1917.773553
63705    gdb_63706             CC1(C)CC2(CC12)C#N       3.32549    1.162310    1.027090   4.4943   84.94 -0.2671  0.0219  0.2889  1234.1902  0.170486 -366.013987 -366.005118 -366.004174 -366.047006  34.515 -1978.502619 -1990.713317 -2001.975221 -1843.229876
63706    gdb_63707             CC1(C)CC2(CN12)C#C       3.38607    1.203450    1.062800   1.6024   87.31 -0.2308  0.0236  0.2544  1214.4844  0.168659 -365.944460 -365.935313 -365.934368 -365.977573  36.009 -1934.873801 -1946.910051 -1958.171327 -1799.660044
63707    gdb_63708             CC1(C)CC2(CN12)C#N       3.38872    1.208090    1.067230   4.7659   81.31 -0.2573  0.0024  0.2597  1186.7068  0.158488 -382.050250 -382.041480 -382.040536 -382.083184  33.834 -1852.653807 -1864.037447 -1874.706355 -1723.705100
63708    gdb_63709             CC1(C)CC2(NC12)C#C       3.48013    1.148120    1.024590   1.2966   88.02 -0.2220  0.0325  0.2545  1246.1081  0.169005 -365.945606 -365.936450 -365.935506 -365.978751  36.043 -1935.592926 -1947.623529 -1958.885433 -1800.399250
63709    gdb_63710             CC1(C)CC2(NC12)C#N       3.47587    1.154150    1.029980   3.6284   82.06 -0.2515  0.0111  0.2626  1216.5619  0.158853 -382.051347 -382.042577 -382.041633 -382.084311  33.838 -1853.342184 -1864.725825 -1875.394733 -1724.412302
63710    gdb_63711             CC1(C)CC2(OC12)C#C       3.57980    1.142940    1.026040   1.9079   83.71 -0.2424  0.0204  0.2628  1232.2349  0.156060 -385.827371 -385.818291 -385.817347 -385.860521  35.342 -1873.670338 -1884.860078 -1895.528986 -1745.217363
63711    gdb_63712             CC1(C)CC2(OC12)C#N       3.57943    1.147410    1.030590   4.5031   77.85 -0.2761 -0.0024  0.2738  1203.6451  0.145819 -401.931412 -401.922694 -401.921750 -401.964391  33.232 -1790.352830 -1800.880549 -1810.956461 -1668.169926
63712    gdb_63713             CC1(C)NC2(CC12)C#N       3.28826    1.226310    1.064260   4.0885   81.68 -0.2345  0.0096  0.2441  1186.0779  0.158722 -382.049175 -382.040397 -382.039453 -382.082122  34.032 -1851.979234 -1863.357855 -1874.026763 -1723.038685
63713    gdb_63714             CC1(C)OC2(CC12)C#C       3.30363    1.253560    1.082870   1.8384   83.84 -0.2280  0.0215  0.2495  1183.6439  0.155892 -385.826854 -385.817743 -385.816799 -385.859993  35.542 -1873.345916 -1884.516204 -1895.185112 -1744.886038
63714    gdb_63715             CC1(C)OC2(CC12)C#N       3.31138    1.258250    1.087640   4.8165   77.89 -0.2572 -0.0007  0.2564  1156.1968  0.145670 -401.931752 -401.923009 -401.922065 -401.964728  33.393 -1790.566184 -1801.078214 -1811.154126 -1668.381396
63715    gdb_63716             CC1(O)CC2(CC12)C#C       3.47348    1.152950    1.027460   1.7091   84.02 -0.2299  0.0408  0.2707  1221.4818  0.156665 -385.832237 -385.823191 -385.822247 -385.865275  35.732 -1876.723797 -1887.934873 -1898.603781 -1748.200541
63716    gdb_63717             CC1(O)CC2(CC12)C#N       3.48018    1.157300    1.032510   5.1853   78.01 -0.2645  0.0201  0.2846  1192.2652  0.146636 -401.939930 -401.931285 -401.930341 -401.972786  33.445 -1795.697952 -1806.271479 -1816.347391 -1673.437864
63717    gdb_63718             CC1(O)CC2(NC12)C#C       3.64390    1.143680    1.030160   0.5546   80.91 -0.2248  0.0310  0.2558  1203.1986  0.145183 -401.871759 -401.862815 -401.861871 -401.904748  34.987 -1752.920036 -1763.305938 -1773.381850 -1630.743406
63718    gdb_63719             CC1(O)CC2(NC12)C#N       3.64271    1.149270    1.035780   4.0445   75.02 -0.2547  0.0095  0.2643  1173.7409  0.134953 -417.977130 -417.968562 -417.967617 -418.009948  32.815 -1670.437116 -1680.169780 -1689.652069 -1554.530556
63719    gdb_63720             CC1(O)CC2(OC12)C#C       3.75133    1.138790    1.031830   1.9744   76.64 -0.2456  0.0191  0.2647  1188.7592  0.132195 -421.752845 -421.743961 -421.743016 -421.785861  34.300 -1690.571369 -1700.106369 -1709.588657 -1575.149246
63720    gdb_63721             CC1(O)CC2(OC12)C#N       3.75486    1.142800    1.036590   4.9910   70.87 -0.2804 -0.0039  0.2764  1160.2446  0.121891 -437.856455 -437.847928 -437.846984 -437.889306  32.211 -1606.983406 -1615.853245 -1624.743165 -1497.835118
63721    gdb_63722             CC1(C)CC2(CC12)C=O       2.96997    1.212390    1.041980   3.2109   85.04 -0.2426 -0.0162  0.2265  1240.5532  0.180816 -387.088129 -387.078970 -387.078026 -387.121566  35.378 -2036.955710 -2049.872983 -2061.727883 -1895.311868
63722    gdb_63723             CC1(C)CC2(CN12)C=O       3.08348    1.240120    1.075780   2.9664   81.03 -0.2436 -0.0301  0.2136  1198.6939  0.168873 -403.125770 -403.116682 -403.115737 -403.159188  34.727 -1911.971605 -1924.044250 -1935.305527 -1776.693215
63723    gdb_63724             CC1(C)CC2(NC12)C=O       3.10381    1.194970    1.040150   2.8474   82.52 -0.2448 -0.0273  0.2175  1226.7060  0.169245 -403.126589 -403.117568 -403.116623 -403.159917  34.622 -1912.485535 -1924.600223 -1935.861500 -1777.150669
63724    gdb_63725             CC1(C)CC2(OC12)C=O       3.19335    1.184810    1.037270   2.7952   77.78 -0.2580 -0.0377  0.2204  1215.7170  0.156320 -423.008393 -422.999385 -422.998441 -423.041790  34.060 -1850.587419 -1861.821713 -1872.490621 -1722.033416
63725    gdb_63726             CC1(C)OC2(CC12)C=O       2.95397    1.318880    1.107610   4.2378   78.04 -0.2441 -0.0253  0.2188  1161.4758  0.156214 -423.006740 -422.997750 -422.996806 -423.040092  34.159 -1849.550147 -1860.795736 -1871.464644 -1720.967905
63726    gdb_63727             CC1(O)CC2(CC12)C=O       3.09676    1.204490    1.046320   3.4392   78.07 -0.2426 -0.0169  0.2256  1200.1246  0.156929 -423.014392 -423.005438 -423.004494 -423.047677  34.345 -1854.351846 -1865.620025 -1876.288933 -1725.727561
63727    gdb_63728             CC1(O)CC2(NC12)C=O       3.24264    1.186380    1.044190   2.6363   75.45 -0.2470 -0.0286  0.2184  1185.9492  0.145280 -439.052582 -439.043730 -439.042785 -439.085831  33.644 -1729.712243 -1740.155248 -1750.230533 -1607.442742
63728    gdb_63729             CC1(O)CC2(OC12)C=O       3.34177    1.175690    1.041140   2.9162   70.73 -0.2577 -0.0393  0.2184  1174.6054  0.132386 -458.933618 -458.924793 -458.923849 -458.966916  33.055 -1667.332201 -1676.903596 -1686.386512 -1551.831012
63729    gdb_63730             CC1(CC2(C1=O)CC2)C       2.68502    1.278320    1.172160   2.6916   84.63 -0.2289 -0.0150  0.2139  1203.4521  0.180546 -387.099993 -387.090392 -387.089448 -387.134565  35.988 -2044.400477 -2057.040390 -2068.895290 -1903.468858
63730    gdb_63731             CC1(C)CC2(CN2)C1=O       2.69734    1.283580    1.170210   3.9606   80.95 -0.2288 -0.0254  0.2034  1182.9543  0.169246 -403.135299 -403.125898 -403.124953 -403.169465  35.102 -1917.951138 -1929.827373 -1941.088650 -1783.142125
63731    gdb_63732             CC1(C)CC2(CO2)C1=O       2.71999    1.289720    1.170950   3.2859   77.00 -0.2379 -0.0374  0.2005  1163.1670  0.156437 -423.016568 -423.007264 -423.006320 -423.050650  34.379 -1855.717305 -1866.765856 -1877.434764 -1727.593145
63732    gdb_63733           CC1(C(=O)C2(N1)CC2)C       2.67513    1.315550    1.197060   2.3610   81.24 -0.2289 -0.0196  0.2094  1171.5562  0.168890 -403.140305 -403.130858 -403.129914 -403.174361  35.511 -1921.092448 -1932.939818 -1944.201722 -1786.214409
63733    gdb_63734           CC1(C(=O)C2(O1)CC2)C       2.64724    1.352450    1.221210   1.2419   77.82 -0.2429 -0.0255  0.2175  1144.3449  0.155895 -423.024192 -423.014817 -423.013873 -423.058143  34.855 -1860.501434 -1871.505432 -1882.174340 -1732.295070
63734    gdb_63735             CC1(O)CC2(CC2)C1=O       2.74124    1.290660    1.172000   1.9732   77.50 -0.2279 -0.0255  0.2023  1159.2215  0.156703 -423.024349 -423.014952 -423.014007 -423.058720  34.935 -1860.599953 -1871.590146 -1882.258426 -1732.657143
63735    gdb_63736             CC1(O)CC2(CN2)C1=O       2.76498    1.293760    1.168270   2.7614   73.97 -0.2282 -0.0364  0.1919  1141.0358  0.145375 -439.059374 -439.050156 -439.049212 -439.093723  34.032 -1733.974284 -1744.187621 -1754.263533 -1612.395043
63736    gdb_63737             CC1(O)CC2(CO2)C1=O       2.79303    1.302670    1.169970   2.0619   70.16 -0.2359 -0.0473  0.1885  1120.9109  0.132650 -458.940361 -458.931301 -458.930357 -458.974343  33.260 -1671.563494 -1680.987424 -1690.470340 -1556.491521
63737    gdb_63738             CC1(CC2(CC2)C=C1)C       3.18983    1.135560    1.114520   0.1087   92.78 -0.2193  0.0275  0.2469  1273.3324  0.205422 -351.164797 -351.155662 -351.154718 -351.198290  36.541 -2221.398803 -2236.108869 -2249.149761 -2066.675164
63738    gdb_63739             CC1(C)CC2(CN2)C=C1       3.22824    1.142920    1.118830   1.6758   88.72 -0.2249  0.0204  0.2454  1245.6759  0.194366 -367.206338 -367.197413 -367.196469 -367.239535  35.543 -2098.861983 -2112.814645 -2125.262541 -1950.329975
63739    gdb_63740             CC1(C)CC2(CO2)C=C1       3.28925    1.130580    1.109340   1.9537   85.19 -0.2403  0.0103  0.2506  1236.0269  0.181538 -387.090861 -387.081982 -387.081038 -387.124408  34.832 -2038.670064 -2051.763040 -2063.617940 -1897.095249
63740    gdb_63741             CC1(C=CC2(O1)CC2)C       3.17356    1.227030    1.199210   1.2038   86.46 -0.2088  0.0178  0.2266  1189.4408  0.180575 -387.092527 -387.083500 -387.082556 -387.125988  35.562 -2039.715494 -2052.715598 -2064.570498 -1898.086713
63741    gdb_63742             CC1(O)CC2(CC2)C=C1       3.31007    1.140440    1.111870   1.1507   86.06 -0.2270  0.0176  0.2445  1232.2294  0.181633 -387.092306 -387.083327 -387.082383 -387.125853  35.508 -2039.576815 -2052.607039 -2064.461939 -1898.001999
63742    gdb_63743             CC1(O)CC2(CN2)C=C1       3.35031    1.152950    1.119600   1.3304   81.92 -0.2315  0.0097  0.2412  1201.8775  0.170433 -403.133598 -403.124794 -403.123850 -403.166855  34.580 -1916.883745 -1929.134603 -1940.396507 -1781.504326
63743    gdb_63744             CC1(O)CC2(CO2)C=C1       3.40667    1.143820    1.112350   2.0206   78.27 -0.2464  0.0005  0.2469  1189.0042  0.157707 -423.017699 -423.009018 -423.008074 -423.051094  33.789 -1856.427018 -1867.866507 -1878.535415 -1727.871759
63744    gdb_63745              CC1(CC2(C1)CCC2)C       3.41433    1.069670    0.973930   0.0261   92.98 -0.2613  0.0798  0.3411  1378.1674  0.228370 -352.347871 -352.338308 -352.337364 -352.381850  37.911 -2335.936765 -2352.155363 -2366.382247 -2168.147134
63745    gdb_63746              CC1(CC2(O1)CCC2)C       3.52483    1.122750    1.013490   1.3944   85.86 -0.2347  0.0763  0.3110  1310.3889  0.204361 -388.285470 -388.276098 -388.275154 -388.319595  36.542 -2160.446344 -2175.007062 -2188.047954 -2005.863266
63746    gdb_63747              CC1(CC2(C1)CCO2)C       3.56626    1.090560    0.986510   1.5492   85.74 -0.2354  0.0753  0.3107  1325.2183  0.204427 -388.275948 -388.266515 -388.265571 -388.310192  36.371 -2154.471203 -2168.993644 -2182.034536 -1999.962799
63747    gdb_63748              CC1(CC2(C1)COC2)C       3.58807    1.049890    0.955300   2.0352   85.26 -0.2412  0.0603  0.3015  1345.1286  0.204568 -388.266742 -388.257308 -388.256364 -388.301175  36.095 -2148.694355 -2163.216168 -2176.257060 -1994.304551
63748    gdb_63749              CC1(CC2(O1)COC2)C       3.67022    1.103670    0.998420   2.6241   78.30 -0.2463  0.0591  0.3054  1276.5579  0.180466 -424.201920 -424.192708 -424.191764 -424.236172  34.791 -1971.684734 -1984.568121 -1996.423021 -1830.296288
63749    gdb_63750              CC1(CC2(C1)CCC2)O       3.50997    1.072960    0.979640   1.3226   85.82 -0.2480  0.0746  0.3227  1324.6439  0.204735 -388.276404 -388.267109 -388.266165 -388.310054  36.811 -2154.757347 -2169.366384 -2182.407276 -1999.876203
63750    gdb_63751              CC1(O)CC2(CCO2)C1       3.65910    1.117050    1.009990   1.0653   78.86 -0.2362  0.0768  0.3130  1257.8062  0.180860 -424.203723 -424.194607 -424.193663 -424.237439  35.260 -1972.816132 -1985.759761 -1997.614661 -1831.091342
63751    gdb_63752              CC1(CC2(C1)COC2)O       3.69418    1.052070    0.959510   2.2759   78.18 -0.2425  0.0592  0.3017  1292.1903  0.180877 -424.195052 -424.185869 -424.184924 -424.229208  35.019 -1967.375002 -1980.276587 -1992.130859 -1825.926316
63752    gdb_63753               CC1(C)CC2=CCCC12       3.01283    1.305000    1.175770   0.4825   92.55 -0.2196  0.0274  0.2470  1199.5640  0.206301 -351.152418 -351.143660 -351.142716 -351.185134  35.316 -2213.630869 -2228.577506 -2241.618398 -2058.419655
63753    gdb_63754               CC1(C)CC2=CCOC12       3.04054    1.397430    1.256620   1.3393   85.27 -0.2240  0.0108  0.2348  1116.9031  0.182165 -387.070426 -387.061824 -387.060880 -387.103039  33.816 -2025.846918 -2039.113713 -2050.968613 -1883.686009
63754    gdb_63755               CC1(C)OC2=NCCC12       3.25374    1.334460    1.222610   3.9051   79.84 -0.2412  0.0252  0.2664  1124.1394  0.171083 -403.144621 -403.136246 -403.135302 -403.177072  32.904 -1923.800777 -1936.320837 -1947.582741 -1787.915586
63755    gdb_63756               CC1(O)CC2=CCCC12       3.06538    1.317890    1.182010   1.4990   85.11 -0.2222  0.0238  0.2460  1150.3221  0.182603 -387.080530 -387.072025 -387.071081 -387.113030  34.212 -2032.187269 -2045.514933 -2057.369833 -1889.955452
63756    gdb_63757               CC1(O)CC2=CCOC12       3.09246    1.411170    1.263440   2.4232   77.73 -0.2281  0.0062  0.2344  1069.0090  0.158373 -422.997601 -422.989223 -422.988278 -423.030042  32.759 -1843.815342 -1855.444967 -1866.113247 -1714.661440
63757    gdb_63758             CC1(C)CC2C(C#C)C12       2.87304    1.351800    1.129150   0.8079   88.71 -0.2423  0.0488  0.2912  1175.6924  0.180890 -349.898857 -349.889753 -349.888809 -349.931828  36.231 -2054.861679 -2067.814092 -2079.668992 -1913.181442
63758    gdb_63759             CC1(C)CC2C(C#C)N12       2.94463    1.397290    1.171020   1.3801   85.54 -0.2275  0.0291  0.2566  1132.1768  0.168877 -365.936950 -365.927901 -365.926957 -365.969906  35.587 -1930.161208 -1942.258954 -1953.520858 -1794.848932
63759    gdb_63760             CC1(C)CC2C(C#N)C12       2.87291    1.378280    1.147310   4.1801   83.02 -0.2822  0.0303  0.3125  1140.6494  0.170754 -366.007774 -365.999044 -365.998100 -366.040584  34.060 -1974.603906 -1986.901827 -1998.163731 -1839.200014
63760    gdb_63761             CC1(C)CC2C(C#N)N12       2.94053    1.426040    1.190830   3.2520   79.86 -0.2525  0.0086  0.2611  1097.6242  0.158640 -382.043935 -382.035255 -382.034311 -382.076714  33.477 -1848.691087 -1860.131204 -1870.800112 -1719.645116
63761    gdb_63762             CC1(C)CN2C(C#C)C12       2.93731    1.378150    1.143350   1.5086   85.09 -0.2294  0.0296  0.2590  1146.8499  0.169168 -365.935168 -365.926165 -365.925220 -365.968085  35.373 -1929.042987 -1941.169599 -1952.430875 -1793.706239
63762    gdb_63763             CC1(C)CN2C(C#N)C12       2.93361    1.406730    1.161820   3.4033   79.44 -0.2545  0.0081  0.2627  1112.3149  0.158895 -382.041663 -382.033010 -382.032066 -382.074431  33.293 -1847.265387 -1858.722446 -1869.391354 -1718.212513
63763    gdb_63764             CC1(C)OC2C(C#C)C12       3.06972    1.365130    1.141680   1.7797   81.96 -0.2306  0.0459  0.2765  1133.8737  0.156337 -385.820052 -385.811060 -385.810116 -385.853083  34.996 -1869.077600 -1880.322561 -1890.991469 -1740.549951
63764    gdb_63765             CC1(C)OC2C(C#N)C12       3.06749    1.393180    1.160460   4.8230   76.36 -0.2565  0.0261  0.2826  1098.5633  0.146117 -401.928321 -401.919695 -401.918751 -401.961192  32.862 -1788.413200 -1798.998650 -1809.074562 -1666.162524
63765    gdb_63766             CC1(O)CC2C(C#C)C12       2.89387    1.376280    1.143630   0.8744   81.40 -0.2473  0.0460  0.2933  1122.2972  0.156968 -385.826281 -385.817368 -385.816424 -385.859127  35.230 -1872.986353 -1884.280888 -1894.949796 -1744.342616
63766    gdb_63767             CC1(O)CC2C(C#N)C12       2.89131    1.406490    1.163910   3.0911   75.81 -0.2657  0.0269  0.2926  1086.6498  0.146838 -401.934848 -401.926316 -401.925372 -401.967521  33.046 -1792.508951 -1803.153387 -1813.229299 -1670.134029
63767    gdb_63768             CC1(O)CN2C(C#C)C12       2.95735    1.403300    1.157680   2.3896   77.84 -0.2298  0.0257  0.2556  1094.0782  0.145207 -401.861089 -401.852283 -401.851339 -401.893852  34.380 -1746.224515 -1756.697013 -1766.772925 -1623.906068
63768    gdb_63769             CC1(O)CN2C(C#N)C12       2.94991    1.436450    1.178420   2.5554   72.31 -0.2529  0.0042  0.2570  1058.8209  0.134960 -417.967231 -417.958794 -417.957849 -417.999815  32.275 -1664.225404 -1674.040272 -1683.522561 -1548.172007
63769    gdb_63770             CC1(C)CC2C(C=O)C12       3.09391    1.153180    1.007900   3.4597   84.07 -0.2373 -0.0200  0.2173  1264.1348  0.181123 -387.074575 -387.065488 -387.064544 -387.108092  35.055 -2028.450453 -2041.412906 -2053.267806 -1886.856812
63770    gdb_63771             CC1(C)CC2C(C=O)N12       3.14717    1.205720    1.052980   3.4739   81.26 -0.2456 -0.0348  0.2108  1210.7492  0.169144 -403.111296 -403.102288 -403.101344 -403.144787  34.377 -1902.889040 -1915.011886 -1926.273790 -1767.656457
63771    gdb_63772               CC1(C)CC2C1N2C=O       3.86097    1.016830    0.956910   3.7137   82.21 -0.2398  0.0043  0.2440  1310.8593  0.169182 -403.131814 -403.122771 -403.121827 -403.165293  34.298 -1915.764269 -1927.865153 -1939.127057 -1780.524157
63772    gdb_63773             CC1(C)CN2C(C=O)C12       2.80724    1.424720    1.196690   2.2510   80.27 -0.2406 -0.0381  0.2025  1118.7751  0.169317 -403.109987 -403.100930 -403.099985 -403.143485  34.193 -1902.067630 -1914.159729 -1925.421005 -1766.839441
63773    gdb_63774             CC1(C)OC2C(C=O)C12       3.29409    1.192160    1.041530   3.5647   77.03 -0.2333 -0.0226  0.2108  1201.2628  0.156682 -422.998388 -422.989473 -422.988529 -423.031839  33.736 -1844.309192 -1855.601844 -1866.270752 -1715.789074
63774    gdb_63775             CC1(O)CC2C(C=O)C12       3.13341    1.163560    1.015570   3.2035   76.83 -0.2407 -0.0238  0.2169  1212.3238  0.157356 -423.001187 -422.992345 -422.991401 -423.034492  33.969 -1846.065590 -1857.404050 -1868.072958 -1717.453855
63775    gdb_63776               CC1(O)CC2C1N2C=O       3.14215    1.374810    1.225870   4.1010   72.55 -0.2440  0.0128  0.2567  1071.9094  0.145975 -439.062482 -439.053867 -439.052923 -439.095406  32.761 -1735.924582 -1746.516307 -1756.592219 -1613.451141
63776    gdb_63777             CC1(O)CN2C(C=O)C12       2.82292    1.459760    1.213680   1.4783   73.11 -0.2399 -0.0425  0.1975  1064.0088  0.145373 -439.035998 -439.027132 -439.026188 -439.069389  33.199 -1719.305634 -1729.739854 -1739.815766 -1597.125239
63777    gdb_63778               CC1(C)CC2C1CC2=O       3.30658    1.190030    1.111510   3.0158   82.59 -0.2360 -0.0167  0.2193  1200.2435  0.181225 -387.093093 -387.084242 -387.083298 -387.126719  34.590 -2040.070665 -2053.181210 -2065.036110 -1898.545422
63778    gdb_63779               CC1(C)CC2C1NC2=O       3.35364    1.235630    1.162230   3.8022   79.05 -0.2419  0.0305  0.2724  1151.8147  0.170806 -403.166300 -403.157675 -403.156731 -403.199213  33.703 -1937.404545 -1949.767727 -1961.029631 -1801.809262
63779    gdb_63780               CC1(C)CC2C1OC2=N       3.42448    1.256560    1.165380   2.8100   80.21 -0.2573  0.0271  0.2844  1150.7250  0.170571 -403.143715 -403.135144 -403.134199 -403.176605  33.409 -1923.232254 -1935.629322 -1946.890598 -1787.622539
63780    gdb_63781               CC1(C)CC2C1OC2=O       3.44070    1.258050    1.168710   4.2052   74.90 -0.2706  0.0092  0.2798  1127.9115  0.158633 -423.048331 -423.039933 -423.038988 -423.081099  32.351 -1875.648874 -1887.265948 -1897.934228 -1746.700167
63781    gdb_63782             CC1(C)CC2C(=O)CN12       3.30762    1.248410    1.176520   2.3379   79.08 -0.2273 -0.0270  0.2003  1145.3037  0.169359 -403.127948 -403.119243 -403.118298 -403.161384  33.813 -1913.338319 -1925.651301 -1936.912578 -1778.071224
63782    gdb_63783               CC1(C)CN2C1CC2=O       3.17245    1.280560    1.245610   3.8175   78.94 -0.2371  0.0008  0.2378  1120.8916  0.170513 -403.148063 -403.139503 -403.138558 -403.180967  33.280 -1925.960663 -1938.364633 -1949.625910 -1790.359733
63783    gdb_63784               CC1(C)NC2C1OC2=N       3.52626    1.268320    1.179420   3.5713   76.93 -0.2353  0.0200  0.2552  1126.2697  0.158916 -419.181102 -419.172635 -419.171691 -419.213785  32.969 -1798.088761 -1809.661910 -1820.330818 -1668.726526
63784    gdb_63785               CC1(C)NC2C1OC2=O       3.52903    1.272760    1.186730   5.0078   71.52 -0.2394  0.0027  0.2420  1101.7722  0.146935 -439.085192 -439.076884 -439.075939 -439.117784  31.944 -1750.175312 -1760.959681 -1771.034966 -1627.493537
63785    gdb_63786               CC1(C)OC2C1CC2=O       3.35785    1.250170    1.185840   3.7864   75.66 -0.2315 -0.0319  0.1996  1128.9508  0.157087 -423.017060 -423.008414 -423.007470 -423.050219  33.220 -1856.026040 -1867.487492 -1878.156400 -1727.322689
63786    gdb_63787               CC1(C)OC2C1NC2=N       3.41768    1.283640    1.226360   4.1157   77.49 -0.2327  0.0207  0.2533  1110.2704  0.158570 -419.183046 -419.174467 -419.173523 -419.215819  33.351 -1799.308639 -1810.811506 -1821.480414 -1670.002879
63787    gdb_63788               CC1(C)OC2C1NC2=O       3.45933    1.278440    1.219750   4.5160   72.20 -0.2377  0.0115  0.2492  1091.9183  0.146561 -439.088658 -439.080238 -439.079294 -439.121348  32.319 -1752.350258 -1763.064347 -1773.140259 -1629.729979
63788    gdb_63789               CC1(C)OC2C1OC2=N       3.53360    1.299600    1.221800   3.2165   73.40 -0.2582  0.0063  0.2646  1090.8094  0.146313 -439.065641 -439.057285 -439.056341 -439.098315  32.020 -1737.906883 -1748.661133 -1758.737045 -1615.276564
63789    gdb_63790               CC1(C)OC2C1OC2=O       3.54153    1.302910    1.227360   4.2240   68.07 -0.2595 -0.0116  0.2478  1067.8035  0.134332 -458.968789 -458.960592 -458.959648 -459.001369  30.992 -1689.402320 -1699.367791 -1708.850707 -1573.450580
63790    gdb_63791               CC1(O)CC2C1CC2=O       3.33668    1.206240    1.134640   2.7128   75.44 -0.2383 -0.0198  0.2185  1143.9963  0.157507 -423.020410 -423.011827 -423.010883 -423.053790  33.467 -1858.128195 -1869.629180 -1880.298088 -1729.563524
63791    gdb_63792               CC1(O)CC2C1NC2=O       3.41470    1.244910    1.174030   3.4803   71.85 -0.2452  0.0272  0.2724  1101.4496  0.146890 -439.093121 -439.084682 -439.083738 -439.125959  32.702 -1755.150831 -1765.852997 -1775.928909 -1632.623423
63792    gdb_63793               CC1(O)CC2C1OC2=N       3.48347    1.267740    1.179250   2.6364   72.94 -0.2614  0.0233  0.2847  1099.6044  0.146681 -439.069977 -439.061606 -439.060661 -439.102757  32.392 -1740.627762 -1751.372599 -1761.447883 -1618.063959
63793    gdb_63794               CC1(O)CC2C1OC2=O       3.50459    1.268650    1.181540   3.9841   67.76 -0.2724  0.0053  0.2777  1077.4038  0.134719 -458.974426 -458.966225 -458.965281 -459.007090  31.341 -1692.939588 -1702.902549 -1712.385465 -1577.040559
63794    gdb_63795               CC1(O)CN2C1CC2=O       3.21961    1.292630    1.261070   3.6031   71.90 -0.2391 -0.0014  0.2377  1069.0475  0.146613 -439.074971 -439.066634 -439.065690 -439.107682  32.259 -1743.761542 -1754.527714 -1764.603626 -1621.154441
63795    gdb_63796              CC1(C)CC2C3CC1C23       2.82976    1.598890    1.433920   0.2157   87.31 -0.2485  0.0833  0.3318  1056.4826  0.207536 -351.146423 -351.138398 -351.137453 -351.178091  33.831 -2209.868952 -2225.275553 -2238.315818 -2054.000109
63796    gdb_63797              CC1(C)CC2C3CC1N23       2.87737    1.627610    1.451990   1.6072   83.51 -0.2286  0.0791  0.3078  1031.0021  0.196024 -367.192487 -367.184536 -367.183591 -367.224160  32.949 -2090.170356 -2104.734212 -2117.181481 -1940.682024
63797    gdb_63798              CC1(C)CC2C3OC1C23       2.88914    1.657650    1.486120   1.6351   79.92 -0.2240  0.0836  0.3077  1003.4388  0.183390 -387.065148 -387.057358 -387.056414 -387.096700  32.357 -2022.534926 -2036.311258 -2048.166158 -1879.708230
63798    gdb_63799              CC1(C)CN2C3CC1C23       2.89514    1.628580    1.456000   1.4706   83.71 -0.2322  0.0811  0.3133  1028.1173  0.195759 -367.184600 -367.176697 -367.175753 -367.216202  32.931 -2085.221192 -2099.815169 -2112.263065 -1935.688307
63799    gdb_63800              CC1(C)OC2C3CC1C23       2.94105    1.673990    1.494310   1.4419   80.42 -0.2228  0.0832  0.3059   999.6660  0.183163 -387.070773 -387.062901 -387.061956 -387.102411  32.556 -2026.064664 -2039.789541 -2051.643813 -1883.291933
63800    gdb_63801              CC1(C)OC2C3OC1C23       2.99062    1.738460    1.546350   1.9870   73.15 -0.2158  0.0727  0.2885   948.3807  0.158764 -422.985071 -422.977433 -422.976489 -423.016557  31.136 -1835.952655 -1848.046635 -1858.715543 -1706.199481
63801    gdb_63802              CC1(O)CC2C3C1CN23       2.98382    1.623530    1.466870   2.5576   76.43 -0.2238  0.0672  0.2909   984.9818  0.172118 -403.112153 -403.104431 -403.103487 -403.143676  31.899 -1903.426815 -1916.356638 -1927.618542 -1766.959295
63802    gdb_63803              CC1(O)CC2C3CC1C23       2.91725    1.614830    1.455150   1.1155   80.40 -0.2507  0.0737  0.3244  1010.5068  0.183690 -387.075158 -387.067319 -387.066374 -387.106715  32.785 -2028.816291 -2042.561875 -2054.416148 -1885.992732
63803    gdb_63804              CC1(O)CC2C3CC1N23       2.96597    1.640890    1.469330   2.9243   76.64 -0.2276  0.0672  0.2948   986.9533  0.172037 -403.118491 -403.110708 -403.109764 -403.150095  31.942 -1907.403967 -1920.295512 -1931.557416 -1770.987275
63804    gdb_63805              CC1(O)CC2C3OC1C23       2.97672    1.672750    1.508960   1.5601   73.05 -0.2277  0.0728  0.3005   957.9812  0.159396 -422.993021 -422.985351 -422.984407 -423.024560  31.399 -1840.941351 -1853.015252 -1863.684160 -1711.221436
63805    gdb_63806              CC1(O)CN2C3CC1C23       2.98437    1.645120    1.479520   1.7869   76.83 -0.2329  0.0687  0.3016   981.8959  0.171955 -403.113185 -403.105489 -403.104545 -403.144647  31.847 -1904.074404 -1917.020542 -1928.282446 -1767.568606
63806    gdb_63807              CC1(C)CC2C3CC2C13       3.14404    1.412310    1.375850   0.1106   88.93 -0.2860  0.0868  0.3728  1100.3052  0.207381 -351.131099 -351.123116 -351.122172 -351.162881  33.356 -2200.253004 -2215.685961 -2228.726853 -2044.455697
63807    gdb_63808              CC1(C)CC2C3OC2C13       3.21284    1.399950    1.370670   2.1518   80.81 -0.2252  0.0686  0.2939  1065.1785  0.182791 -387.040460 -387.032586 -387.031642 -387.072279  32.331 -2007.042983 -2020.766605 -2032.621505 -1864.383832
63808    gdb_63809              CC1(C)OC2C3CC2C13       3.32574    1.477460    1.408470   1.3126   81.67 -0.2333  0.0903  0.3236  1044.0865  0.183072 -387.059424 -387.051619 -387.050675 -387.091072  32.156 -2018.943064 -2032.709984 -2044.564884 -1876.176609
63809    gdb_63810              CC1(C)OC2C3OC2C13       3.39847    1.465630    1.404700   1.7335   73.75 -0.2340  0.0645  0.2985  1008.5411  0.158283 -422.966494 -422.958791 -422.957847 -422.998174  31.167 -1824.295420 -1836.348613 -1847.017521 -1694.663983
63810    gdb_63811              CC1(O)CC2C3CC2C13       3.24940    1.421140    1.396240   1.3533   81.96 -0.2564  0.0764  0.3328  1053.5978  0.183610 -387.059384 -387.051612 -387.050667 -387.091050  32.282 -2018.917964 -2032.705591 -2044.559864 -1876.162804
63811    gdb_63812              CC1(O)CC2C3OC2C13       3.32583    1.408370    1.390350   3.0869   73.96 -0.2271  0.0641  0.2912  1018.7370  0.159144 -422.968258 -422.960642 -422.959698 -422.999894  31.172 -1825.402346 -1837.510132 -1848.179040 -1695.743299
63812    gdb_63813              CC1(C)CC2C3CC3C12       3.01424    1.440790    1.284560   0.2535   88.21 -0.2295  0.0816  0.3111  1121.7769  0.206141 -351.106117 -351.097713 -351.096769 -351.138245  34.842 -2184.576575 -2199.745350 -2212.786242 -2028.996386
63813    gdb_63814              CC1(C)CC2C3CN3C12       3.02295    1.485350    1.314040   1.6199   84.64 -0.2193  0.0755  0.2947  1087.2393  0.194570 -367.141993 -367.133685 -367.132740 -367.174105  33.986 -2058.484916 -2072.824752 -2085.272020 -1909.272061
63814    gdb_63815              CC1(C)CC2C3OC3C12       3.07125    1.510120    1.340360   1.6362   81.03 -0.2489  0.0715  0.3204  1057.1811  0.181959 -387.034080 -387.025954 -387.025010 -387.066009  33.216 -2003.039476 -2016.604966 -2028.459866 -1860.449351
63815    gdb_63816              CC1(C)OC2C3CC3C12       3.18663    1.501280    1.337480   1.6450   81.14 -0.2402  0.0740  0.3142  1060.9349  0.182110 -387.037703 -387.029496 -387.028552 -387.069757  33.394 -2005.312941 -2018.827602 -2030.682502 -1862.801255
63816    gdb_63817              CC1(C)OC2C3CN3C12       3.20693    1.541150    1.363540   0.7132   77.64 -0.2277  0.0584  0.2861  1029.3076  0.170380 -403.072102 -403.063965 -403.063020 -403.104200  32.590 -1878.294452 -1890.963859 -1902.225135 -1742.187750
63817    gdb_63818              CC1(C)OC2C3NC3C12       3.18989    1.533090    1.364400   2.8438   78.18 -0.2268  0.0688  0.2957  1032.2774  0.170464 -403.074301 -403.066268 -403.065324 -403.106170  32.595 -1879.674344 -1892.409012 -1903.670916 -1743.423942
63818    gdb_63819              CC1(C)OC2C3OC3C12       3.21941    1.558770    1.385690   2.6478   74.08 -0.2445  0.0565  0.3009  1005.1891  0.157699 -422.959277 -422.951334 -422.950390 -422.991121  31.822 -1819.766687 -1831.669278 -1842.338186 -1690.238162
63819    gdb_63820              CC1(O)CC2C1C1CN21       3.18180    1.497270    1.345200   2.6272   77.53 -0.2178  0.0639  0.2817  1035.6923  0.170876 -403.073822 -403.065843 -403.064898 -403.105574  32.790 -1879.373767 -1892.142320 -1903.403597 -1743.049947
63820    gdb_63821              CC1(O)CC2C3CC3C12       3.07180    1.455650    1.299660   1.1253   81.04 -0.2331  0.0772  0.3103  1072.1467  0.182389 -387.034064 -387.025910 -387.024966 -387.065975  33.769 -2003.029436 -2016.577355 -2028.432255 -1860.428016
63821    gdb_63822              CC1(O)CC2C3CN3C12       3.08474    1.500100    1.329230   2.5966   77.54 -0.2222  0.0703  0.2925  1038.8361  0.170685 -403.069254 -403.061165 -403.060221 -403.101178  32.967 -1876.507306 -1889.206833 -1900.468737 -1740.291417
63822    gdb_63823              CC1(O)CC2C3NC3C12       3.09857    1.501600    1.336910   1.3818   77.90 -0.2241  0.0749  0.2990  1034.9813  0.170898 -403.076787 -403.068779 -403.067834 -403.108597  32.965 -1881.234331 -1893.984687 -1905.245963 -1744.946907
63823    gdb_63824              CC1(O)CC2C3OC3C12       3.12468    1.527630    1.357690   0.6580   73.84 -0.2484  0.0707  0.3191  1007.6120  0.158110 -422.961959 -422.954037 -422.953093 -422.993755  32.202 -1821.449667 -1833.365435 -1844.034343 -1691.891021
63824    gdb_63825              CC1(O)CN2C3CC3C12       3.16178    1.480190    1.324270   2.2525   77.75 -0.2125  0.0667  0.2792  1043.3631  0.170719 -403.069912 -403.061861 -403.060917 -403.101791  32.822 -1876.920207 -1889.643580 -1900.905484 -1740.676081
63825    gdb_63826               CC1(C)CC2C=CCC12       2.82199    1.433000    1.277850   0.1112   89.73 -0.2312  0.0278  0.2590  1135.5050  0.206793 -351.167164 -351.158627 -351.157683 -351.199778  34.728 -2222.884117 -2237.969433 -2251.010325 -2067.608897
63826    gdb_63827               CC1(C)CC2N=COC12       3.03556    1.488300    1.308260   1.7162   77.76 -0.2413  0.0199  0.2612  1059.1192  0.171702 -403.161981 -403.153762 -403.152818 -403.194756  32.078 -1934.694333 -1947.312284 -1958.574188 -1799.012455
63827    gdb_63828               CC1(C)OC2C=CCC12       2.96630    1.463960    1.317610   1.7546   82.32 -0.2364  0.0138  0.2501  1083.9904  0.182772 -387.097918 -387.089569 -387.088624 -387.130369  33.326 -2043.098395 -2056.523951 -2068.378223 -1900.835830
63828    gdb_63829               CC1(O)CC2C=CCC12       2.85548    1.456480    1.298220   1.2041   82.69 -0.2340  0.0252  0.2592  1082.4782  0.183087 -387.096011 -387.087729 -387.086785 -387.128343  33.645 -2041.901736 -2055.369334 -2067.224234 -1899.564497
63829    gdb_63830               CC1(O)CC2N=COC12       3.06128    1.516660    1.338310   1.7468   70.67 -0.2454  0.0168  0.2622  1004.7155  0.147885 -439.089026 -439.081034 -439.080090 -439.121608  31.026 -1752.581181 -1763.563844 -1773.639756 -1629.893132
63830    gdb_63831             CC1(C)CC2CC(=O)C12       2.58211    1.480150    1.195060   2.8029   82.55 -0.2354 -0.0197  0.2157  1135.4210  0.181116 -387.093787 -387.084904 -387.083960 -387.127322  34.604 -2040.506156 -2053.596621 -2065.451521 -1898.923810
63831    gdb_63832             CC1(C)CC2CC(=O)N12       2.62104    1.587560    1.242610   3.5327   79.23 -0.2347 -0.0005  0.2342  1085.9715  0.170132 -403.152657 -403.144048 -403.143103 -403.185470  33.561 -1928.843439 -1941.216662 -1952.477938 -1793.185406
63832    gdb_63833             CC1(C)CC2NC(=O)C12       2.68975    1.495210    1.213340   3.6129   78.98 -0.2418  0.0279  0.2697  1102.6333  0.170767 -403.165572 -403.156939 -403.155995 -403.198479  33.694 -1936.947718 -1949.305880 -1960.567784 -1801.348671
63833    gdb_63834             CC1(C)CC2OC(=N)C12       2.75026    1.474650    1.220850   2.6996   79.89 -0.2572  0.0256  0.2828  1106.1002  0.170533 -403.142957 -403.134411 -403.133467 -403.175826  33.388 -1922.756602 -1935.169358 -1946.431262 -1787.133709
63834    gdb_63835             CC1(C)CC2OC(=O)C12       2.77069    1.481200    1.225950   4.1889   74.67 -0.2689  0.0083  0.2772  1083.6125  0.158575 -423.047577 -423.039197 -423.038253 -423.080349  32.336 -1875.175732 -1886.804101 -1897.473009 -1746.229535
63835    gdb_63836             CC1(C)CN2CC(=O)C12       2.65540    1.481680    1.196110   2.0559   78.96 -0.2312 -0.0302  0.2010  1116.7990  0.169515 -403.125899 -403.117141 -403.116197 -403.159253  33.638 -1912.052553 -1924.332277 -1935.594181 -1776.734003
63836    gdb_63837             CC1(C)OC2CC(=O)C12       2.74958    1.487290    1.231530   1.9666   75.62 -0.2451 -0.0284  0.2167  1084.1957  0.156911 -423.022961 -423.014298 -423.013354 -423.056036  33.267 -1859.728971 -1871.179755 -1881.848663 -1730.972909
63837    gdb_63838             CC1(O)CC2CC(=O)C12       2.62118    1.497070    1.201970   3.0830   75.33 -0.2396 -0.0231  0.2165  1088.4646  0.157103 -423.020581 -423.011845 -423.010901 -423.054212  33.652 -1858.235499 -1869.640475 -1880.309383 -1729.828332
63838    gdb_63839             CC1(O)CC2NC(=O)C12       2.73069    1.512040    1.220670   3.9730   71.83 -0.2461  0.0249  0.2710  1055.6342  0.146871 -439.092335 -439.083898 -439.082954 -439.125150  32.684 -1754.657609 -1765.361030 -1775.436942 -1632.115768
63839    gdb_63840             CC1(O)CC2OC(=N)C12       2.81746    1.482210    1.217650   1.5146   72.84 -0.2565  0.0218  0.2783  1061.7714  0.146815 -439.070712 -439.062429 -439.061485 -439.103419  32.249 -1741.088981 -1751.889039 -1761.964951 -1618.479370
63840    gdb_63841             CC1(O)CC2OC(=O)C12       2.81060    1.498800    1.234800   4.1326   67.59 -0.2704  0.0051  0.2755  1036.0368  0.134634 -458.974077 -458.965884 -458.964940 -459.006769  31.334 -1692.720588 -1702.688568 -1712.171484 -1576.839128
63841    gdb_63842             CC1(O)CN2CC(=O)C12       2.68338    1.498460    1.211290   2.9633   71.82 -0.2313 -0.0334  0.1979  1067.3831  0.145438 -439.051407 -439.042796 -439.041852 -439.084792  32.705 -1728.974920 -1739.569155 -1749.645067 -1606.790760
63842    gdb_63843              CC1(C)CC2CC(C1)O2       2.75945    1.397770    1.384030   1.6005   83.93 -0.2354  0.0797  0.3151  1111.7700  0.207349 -388.290587 -388.282233 -388.281289 -388.322969  34.350 -2163.657307 -2178.856830 -2191.897722 -2007.980482
63843    gdb_63844              CC1(C)CC2CC(C2)C1       2.66671    1.366310    1.361420   0.0497   91.16 -0.2707  0.0762  0.3468  1161.5352  0.231890 -352.363117 -352.354600 -352.353656 -352.396111  35.474 -2345.503768 -2362.378740 -2376.605624 -2177.096040
63844    gdb_63845              CC1(C)CC2CC(C2)O1       2.75239    1.452260    1.431510   1.2350   84.63 -0.2324  0.0790  0.3114  1093.4721  0.206854 -388.289517 -388.281061 -388.280117 -388.322313  34.656 -2162.985872 -2178.121390 -2191.162282 -2007.568836
63845    gdb_63846              CC1(C)CN2CC(C2)O1       2.81200    1.482320    1.463460   0.2142   81.15 -0.2094  0.0760  0.2854  1060.0020  0.195144 -404.315588 -404.307272 -404.306328 -404.348027  33.862 -2030.741488 -2045.075676 -2057.523572 -1881.477805
63846    gdb_63847              CC1(C)OC2CC(C2)O1       2.85141    1.540460    1.496980   1.0307   77.91 -0.2318  0.0880  0.3197  1029.9890  0.181885 -424.216250 -424.207823 -424.206879 -424.249157  33.749 -1980.676938 -1994.052920 -2005.907820 -1838.444493
63847    gdb_63848              CC1(O)CC2CC(C1)O2       2.84021    1.403870    1.394890   2.6232   77.00 -0.2377  0.0739  0.3115  1065.1891  0.183555 -424.219147 -424.211036 -424.210092 -424.251192  33.301 -1982.494831 -1996.069106 -2007.924006 -1839.721474
63848    gdb_63849              CC1(O)CC2CC(C2)C1       2.79249    1.402140    1.395290   1.2696   84.41 -0.2537  0.0688  0.3226  1102.7721  0.207830 -388.296572 -388.288351 -388.287407 -388.328505  34.568 -2167.412948 -2182.695930 -2195.736822 -2011.454372
63849    gdb_63850               CC1(C)CC2CC12C#C       2.21495    1.581110    1.255220   0.7081   89.89 -0.2291  0.0403  0.2695  1132.6740  0.180559 -349.905902 -349.896638 -349.895694 -349.938999  36.784 -2059.282480 -2072.134492 -2083.989392 -1917.681309
63850    gdb_63851               CC1(C)CC2CC12C#N       2.21869    1.593360    1.263250   4.2427   83.98 -0.2667  0.0200  0.2867  1106.6162  0.170502 -366.014150 -366.005266 -366.004322 -366.047104  34.531 -1978.604903 -1990.806188 -2002.068092 -1843.291372
63851    gdb_63852               CC1(C)CC2NC12C#C       2.26597    1.574360    1.263690   1.2653   86.84 -0.2221  0.0312  0.2533  1112.3741  0.169078 -365.945878 -365.936724 -365.935780 -365.978940  36.018 -1935.763609 -1947.795466 -1959.057370 -1800.517849
63852    gdb_63853               CC1(C)CC2NC12C#N       2.27175    1.583670    1.270860   3.3833   81.06 -0.2512  0.0102  0.2614  1087.1592  0.158853 -382.051751 -382.042960 -382.042016 -382.084672  33.853 -1853.595698 -1864.966161 -1875.635069 -1724.638833
63853    gdb_63854               CC1(C)CC2OC12C#C       2.28335    1.583930    1.271900   1.8640   82.55 -0.2425  0.0200  0.2626  1094.1301  0.156162 -385.827799 -385.818728 -385.817784 -385.860853  35.298 -1873.938912 -1885.134300 -1895.803208 -1745.425696
63854    gdb_63855               CC1(C)CC2OC12C#N       2.28960    1.592090    1.279110   4.2548   76.87 -0.2760 -0.0023  0.2736  1069.4004  0.145890 -401.931979 -401.923254 -401.922310 -401.964898  33.206 -1790.708628 -1801.231954 -1811.307866 -1668.488073
63855    gdb_63856               CC1(C)CN2CC12C#C       2.23894    1.611650    1.267050   1.7377   86.04 -0.2305  0.0200  0.2505  1107.9556  0.168904 -365.941103 -365.931966 -365.931022 -365.974157  35.821 -1932.767253 -1944.809778 -1956.071682 -1797.516473
63856    gdb_63857               CC1(C)CN2CC12C#N       2.24253    1.624550    1.275240   4.5505   80.17 -0.2574 -0.0011  0.2563  1082.3978  0.158633 -382.046893 -382.038101 -382.037157 -382.079820  33.716 -1850.547259 -1861.917094 -1872.586002 -1721.594159
63857    gdb_63858               CC1(C)NC2CC12C#N       2.28058    1.593340    1.270870   3.3984   80.74 -0.2344  0.0170  0.2515  1083.0356  0.158858 -382.051185 -382.042400 -382.041455 -382.084055  34.034 -1853.240527 -1864.614756 -1875.283036 -1724.251660
63858    gdb_63859               CC1(C)OC2CC12C#C       2.34520    1.574870    1.263450   0.8656   82.53 -0.2304  0.0336  0.2640  1091.7642  0.156081 -385.827696 -385.818587 -385.817643 -385.860748  35.527 -1873.874278 -1885.045821 -1895.714729 -1745.359808
63859    gdb_63860               CC1(C)OC2CC12C#N       2.35118    1.585880    1.271300   2.8778   76.93 -0.2586  0.0119  0.2706  1065.7917  0.145904 -401.934535 -401.925808 -401.924864 -401.967420  33.324 -1792.312541 -1802.834612 -1812.910524 -1670.070650
63860    gdb_63861               CC1(N)CC2NC12C#N       2.31327    1.592650    1.272740   4.3667   77.81 -0.2480  0.0115  0.2595  1064.8067  0.147849 -398.095233 -398.086541 -398.085597 -398.128056  33.520 -1732.276873 -1742.820279 -1752.896191 -1609.635886
63861    gdb_63862               CC1(N)CC2OC12C#N       2.33131    1.599940    1.280200   5.1934   73.66 -0.2537 -0.0021  0.2516  1047.5983  0.134823 -417.975088 -417.966442 -417.965498 -418.007935  32.915 -1669.155742 -1678.839461 -1688.322377 -1553.267380
63862    gdb_63863               CC1(N)CN2CC12C#N       2.28712    1.633830    1.276320   5.1342   76.93 -0.2444  0.0000  0.2444  1060.1555  0.147619 -398.090563 -398.081881 -398.080937 -398.123380  33.380 -1729.346406 -1739.896087 -1749.971999 -1606.701654
63863    gdb_63864               CC1(O)CC2CC12C#C       2.27274    1.601470    1.266750   1.9158   83.20 -0.2273  0.0427  0.2700  1090.7939  0.156646 -385.831085 -385.822005 -385.821061 -385.864080  35.743 -1876.000906 -1887.190647 -1897.859555 -1747.450668
63864    gdb_63865               CC1(O)CC2CC12C#N       2.24609    1.634300    1.284430   3.8676   77.18 -0.2704  0.0142  0.2846  1059.7456  0.146668 -401.942152 -401.933487 -401.932543 -401.974995  33.399 -1797.092277 -1807.653254 -1817.729166 -1674.824031
63865    gdb_63866               CC1(O)CC2NC12C#C       2.29849    1.608810    1.282420   1.2583   79.96 -0.2261  0.0252  0.2512  1065.8796  0.145317 -401.873696 -401.864736 -401.863792 -401.906685  34.899 -1754.135521 -1764.511382 -1774.587294 -1631.958891
63866    gdb_63867               CC1(O)CC2NC12C#N       2.30792    1.611870    1.287070   2.7207   74.23 -0.2540  0.0058  0.2598  1042.8485  0.135179 -417.978942 -417.970409 -417.969464 -418.011704  32.653 -1671.574162 -1681.328789 -1690.811078 -1555.632462
63867    gdb_63868               CC1(O)CC2OC12C#C       2.32135    1.613620    1.289170   1.0630   75.67 -0.2442  0.0154  0.2596  1048.4486  0.132439 -421.755023 -421.746154 -421.745210 -421.788004  34.159 -1691.938084 -1701.482496 -1710.965412 -1576.493998
63868    gdb_63869               CC1(O)CC2OC12C#N       2.33065    1.615820    1.293460   3.4023   70.07 -0.2733 -0.0053  0.2680  1025.9712  0.122193 -437.858586 -437.850114 -437.849170 -437.891350  32.019 -1608.320627 -1617.224980 -1626.114900 -1499.117746
63869    gdb_63870               CC1(O)CN2CC12C#C       2.29832    1.633210    1.277820   2.8298   79.46 -0.2286  0.0221  0.2506  1066.3918  0.144953 -401.865110 -401.856155 -401.855210 -401.898042  34.800 -1748.747729 -1759.126728 -1769.202012 -1626.535331
63870    gdb_63871               CC1(O)CN2CC12C#N       2.27214    1.663190    1.294650   4.5603   73.47 -0.2616 -0.0052  0.2563  1036.9458  0.134854 -417.973513 -417.964976 -417.964032 -418.006262  32.549 -1668.167416 -1677.919533 -1687.402449 -1552.217558
63871    gdb_63872               CC1(C)CC2CC12C=O       2.46543    1.406900    1.202580   3.0458   83.79 -0.2407 -0.0224  0.2183  1154.9064  0.180977 -387.084445 -387.075296 -387.074352 -387.117728  35.363 -2034.643967 -2047.567515 -2059.422415 -1892.903489
63872    gdb_63873               CC1(C)CC2NC12C=O       2.54660    1.405830    1.217980   2.6869   80.98 -0.2384 -0.0340  0.2044  1131.0924  0.169620 -403.126175 -403.117204 -403.116260 -403.159228  34.510 -1912.225746 -1924.371810 -1935.633714 -1776.718315
63873    gdb_63874               CC1(C)CC2OC12C=O       2.13252    1.698440    1.288510   2.5534   76.68 -0.2560 -0.0390  0.2170  1073.3158  0.156472 -423.007438 -422.998474 -422.997530 -423.040646  34.010 -1849.988148 -1861.250052 -1871.918960 -1721.315545
63874    gdb_63875               CC1(C)CN2CC12C=O       2.08328    1.736210    1.288390   2.6526   79.82 -0.2450 -0.0301  0.2149  1086.0220  0.169249 -403.120510 -403.111507 -403.110563 -403.153653  34.503 -1908.670907 -1920.796891 -1932.058795 -1773.219952
63875    gdb_63876               CC1(C)OC2CC12C=O       2.60059    1.411340    1.212070   2.1168   76.85 -0.2455 -0.0294  0.2160  1112.6007  0.156386 -423.006607 -422.997629 -422.996685 -423.039776  34.156 -1849.466688 -1860.719807 -1871.388715 -1720.769613
63876    gdb_63877               CC1(O)CC2CC12C=O       2.51479    1.440320    1.218680   4.1632   76.87 -0.2361 -0.0191  0.2171  1106.6064  0.157004 -423.012700 -423.003689 -423.002745 -423.045934  34.393 -1853.290101 -1864.522512 -1875.191420 -1724.633813
63877    gdb_63878               CC1(O)CC2NC12C=O       2.59772    1.435930    1.232920   3.3585   73.95 -0.2399 -0.0314  0.2085  1083.4375  0.145685 -439.053689 -439.044845 -439.043900 -439.086730  33.543 -1730.406896 -1740.854921 -1750.930205 -1608.006873
63878    gdb_63879               CC1(O)CC2OC12C=O       2.56875    1.446150    1.234610   4.6295   69.74 -0.2489 -0.0379  0.2110  1071.0286  0.132394 -458.928843 -458.919939 -458.918995 -458.962201  33.057 -1664.335846 -1673.857667 -1683.340583 -1548.872307
63879    gdb_63880               CC1(O)CN2CC12C=O       2.55665    1.463850    1.230240   5.0271   73.04 -0.2416 -0.0354  0.2062  1082.6794  0.145088 -439.043931 -439.034984 -439.034040 -439.077203  33.606 -1724.283663 -1734.667054 -1744.742966 -1602.028594
63880    gdb_63881               CC1(C)CC2CC1C2=O       2.61573    1.581280    1.326080   2.9004   81.73 -0.2316 -0.0005  0.2311  1069.3804  0.183000 -387.105188 -387.096853 -387.095909 -387.137419  33.608 -2047.660386 -2061.094726 -2072.949626 -1905.259769
63881    gdb_63882               CC1(C)CC2NC1C2=O       2.61542    1.617760    1.336810   3.4917   78.03 -0.2408 -0.0088  0.2320  1045.0034  0.171327 -403.141147 -403.132889 -403.131945 -403.173346  32.996 -1921.620811 -1934.214289 -1945.476193 -1785.577487
63882    gdb_63883               CC1(C)CC2OC1C2=O       2.69535    1.584650    1.330780   2.6348   74.58 -0.2488 -0.0138  0.2350  1036.2439  0.158558 -423.023131 -423.014903 -423.013959 -423.055424  32.353 -1859.835647 -1871.559398 -1882.228306 -1730.588873
63883    gdb_63884               CC1(C)OC2CC1C2=O       2.74333    1.626620    1.356970   2.6372   75.09 -0.2258 -0.0166  0.2092  1020.3686  0.158081 -423.023137 -423.014841 -423.013897 -423.055455  32.667 -1859.839412 -1871.520492 -1882.189400 -1730.608326
63884    gdb_63885               CC1(O)CC2CC1C2=O       2.67848    1.591060    1.341240   2.8691   74.82 -0.2371 -0.0037  0.2334  1022.8542  0.159139 -423.034967 -423.026827 -423.025883 -423.067099  32.545 -1867.262844 -1879.041815 -1889.710723 -1737.915041
63885    gdb_63886               CC1(O)CC2NC1C2=O       2.68131    1.628930    1.353310   3.8254   71.07 -0.2465 -0.0130  0.2334   998.3491  0.147536 -439.071249 -439.063172 -439.062228 -439.103396  31.885 -1741.425954 -1752.355278 -1762.431190 -1618.464938
63886    gdb_63887               CC1(O)CC2OC1C2=O       2.75102    1.596920    1.344040   3.3076   67.67 -0.2542 -0.0173  0.2369   991.2009  0.134483 -458.947642 -458.939553 -458.938609 -458.979885  31.405 -1676.132387 -1686.165629 -1695.648545 -1559.969176
63887    gdb_63888               CC1(C)CC2CC1C=C2       2.65426    1.655230    1.482780   0.1516   88.40 -0.2305  0.0225  0.2530  1044.6448  0.208108 -351.172726 -351.164742 -351.163798 -351.204282  33.962 -2226.374322 -2241.806650 -2254.847542 -2070.435198
63888    gdb_63889               CC1(C)CC2OC1C=C2       2.73597    1.699660    1.509080   1.5674   80.87 -0.2429  0.0111  0.2540  1000.2787  0.183914 -387.096126 -387.088318 -387.087374 -387.127627  32.580 -2041.973899 -2055.738937 -2067.593837 -1899.115200
63889    gdb_63890               CC1(C)OC2CC1C=C2       2.74057    1.738580    1.545690   1.3237   81.51 -0.2330  0.0098  0.2428   988.2788  0.183601 -387.097527 -387.089663 -387.088718 -387.129071  32.822 -2042.853039 -2056.582936 -2068.437209 -1900.021323
63890    gdb_63891               CC1(C)OC2OC1C=C2       2.82602    1.790810    1.577320   1.6304   73.90 -0.2414 -0.0008  0.2406   943.2821  0.159381 -423.024522 -423.016876 -423.015932 -423.055922  31.390 -1860.708512 -1872.797473 -1883.466381 -1730.901373
63891    gdb_63892               CC1(O)CC2CC1C=C2       2.71439    1.678220    1.507950   1.3990   81.31 -0.2331  0.0191  0.2522   996.4339  0.184294 -387.103265 -387.095484 -387.094540 -387.134682  32.901 -2046.453686 -2060.235666 -2072.090566 -1903.542276
63892    gdb_63893               CC1(O)CC2OC1C=C2       2.80516    1.714200    1.529770   2.8476   73.75 -0.2455  0.0074  0.2529   955.1600  0.159774 -423.021856 -423.014159 -423.013215 -423.053341  31.681 -1859.035573 -1871.092531 -1881.761439 -1729.281772
63893    gdb_63894               CC1(C)CC2CC2C1=O       2.36593    1.627690    1.332190   2.9365   81.65 -0.2323 -0.0097  0.2226  1083.2694  0.182630 -387.121027 -387.112266 -387.111322 -387.153974  34.384 -2057.599501 -2070.766522 -2082.621422 -1915.648180
63894    gdb_63895               CC1(C)CC2CN2C1=O       2.46770    1.650920    1.342780   3.6308   77.98 -0.2429 -0.0049  0.2380  1056.5271  0.170934 -403.166535 -403.157899 -403.156955 -403.199533  33.364 -1937.552009 -1949.908289 -1961.170193 -1802.010065
63895    gdb_63896               CC1(C)CC2NC2C1=O       2.38046    1.666880    1.355820   3.2432   78.31 -0.2291 -0.0178  0.2113  1053.1023  0.171193 -403.160502 -403.151903 -403.150959 -403.193215  33.608 -1933.766247 -1946.145745 -1957.407649 -1798.045463
63896    gdb_63897               CC1(C)CC2OC2C1=O       2.38873    1.692210    1.369970   2.8199   74.38 -0.2392 -0.0308  0.2084  1029.4786  0.158384 -423.043072 -423.034564 -423.033620 -423.075762  32.832 -1872.348804 -1883.896852 -1894.565760 -1743.351151
63897    gdb_63898               CC1(C)CN2CC2C1=O       2.40011    1.649970    1.351030   2.1245   78.30 -0.2381 -0.0226  0.2154  1056.0466  0.170805 -403.154030 -403.145392 -403.144448 -403.186889  33.493 -1929.705009 -1942.060034 -1953.321938 -1794.075841
63898    gdb_63899               CC1(C)OC2CC2C1=O       2.40142    1.704090    1.377810   1.9100   75.19 -0.2394 -0.0210  0.2185  1030.5939  0.157622 -423.042789 -423.034096 -423.033152 -423.075882  33.347 -1872.171219 -1883.603178 -1894.272086 -1743.426452
63899    gdb_63900               CC1(O)CC2CC2C1=O       2.42549    1.657220    1.352480   2.9026   74.81 -0.2432 -0.0229  0.2203  1033.0535  0.159239 -423.049825 -423.041497 -423.040553 -423.082286  32.924 -1876.586372 -1888.247372 -1898.916280 -1747.445020
63900    gdb_63901               CC1(O)CC2CN2C1=O       2.52041    1.682810    1.348320   2.8899   71.33 -0.2414 -0.0163  0.2251  1013.8563  0.147249 -439.092044 -439.083680 -439.082736 -439.124892  32.163 -1754.475003 -1765.224233 -1775.300145 -1631.953871
63901    gdb_63902               CC1(O)CC2NC2C1=O       2.43836    1.697470    1.378280   3.2479   71.37 -0.2406 -0.0307  0.2099  1002.5539  0.147668 -439.089153 -439.080948 -439.080004 -439.121473  32.213 -1752.660875 -1763.509878 -1773.585790 -1629.808418
63902    gdb_63903               CC1(O)CC2OC2C1=O       2.44444    1.724220    1.393380   1.8892   67.45 -0.2495 -0.0438  0.2057   979.1226  0.134837 -458.971026 -458.962906 -458.961961 -459.003329  31.452 -1690.806058 -1700.819846 -1710.302135 -1574.680497
63903    gdb_63904               CC1(O)CN2CC2C1=O       2.45852    1.681110    1.369370   2.2666   71.60 -0.2483 -0.0363  0.2119  1007.3293  0.147184 -439.081175 -439.072893 -439.071948 -439.113722  32.163 -1747.654608 -1758.455293 -1768.530578 -1624.944596
63904    gdb_63905               CC1(C)CC2CC2C=C1       2.88369    1.338840    1.215820   0.2630   90.79 -0.2280  0.0242  0.2521  1179.5603  0.206878 -351.164713 -351.156010 -351.155066 -351.197291  35.520 -2221.346092 -2236.327242 -2249.368134 -2066.048282
63905    gdb_63906               CC1(C)CC2NC2C=C1       2.90726    1.349440    1.221080   1.4919   87.20 -0.2331  0.0161  0.2492  1155.6934  0.195503 -367.205216 -367.196645 -367.195701 -367.237749  34.697 -2098.157918 -2112.332718 -2124.780615 -1949.209244
63906    gdb_63907               CC1(C)CC2OC2C=C1       2.90988    1.357950    1.227260   2.0530   82.89 -0.2443  0.0032  0.2475  1134.2656  0.182721 -387.088748 -387.080249 -387.079304 -387.121358  33.958 -2037.344138 -2050.675567 -2062.529839 -1895.181346
63907    gdb_63908               CC1(C)CN2CC2C=C1       2.92787    1.382610    1.252300   1.1437   87.64 -0.2146  0.0163  0.2308  1139.4491  0.194937 -367.198799 -367.190197 -367.189253 -367.231300  34.656 -2094.131192 -2108.286540 -2120.734436 -1945.162438
63908    gdb_63909               CC1(C)OC2CC2C=C1       2.90526    1.437730    1.297620   1.1196   84.26 -0.2305  0.0163  0.2468  1105.0846  0.182085 -387.087794 -387.079223 -387.078279 -387.120334  34.421 -2036.745494 -2050.031742 -2061.886642 -1894.538777
63909    gdb_63910               CC1(O)CC2CC2C=C1       2.99396    1.358730    1.218180   1.5607   83.43 -0.2375  0.0108  0.2484  1133.3970  0.183106 -387.093494 -387.084905 -387.083961 -387.126146  34.530 -2040.322296 -2053.597249 -2065.452149 -1898.185860
63910    gdb_63911               CC1(O)CC2NC2C=C1       3.00275    1.379570    1.233330   1.1645   80.21 -0.2383  0.0015  0.2398  1106.7248  0.171543 -403.133090 -403.124593 -403.123649 -403.165704  33.786 -1916.564971 -1929.008474 -1940.270378 -1780.782063
63911    gdb_63912               CC1(O)CC2OC2C=C1       3.00507    1.386860    1.239020   2.1850   76.01 -0.2487 -0.0109  0.2378  1085.8272  0.158793 -423.016206 -423.007811 -423.006867 -423.048848  33.009 -1855.490147 -1867.109104 -1877.778012 -1726.462374
63912    gdb_63913               CC1(O)CN2CC2C=C1       2.87537    1.431750    1.290420   1.3515   80.58 -0.2224  0.0033  0.2258  1076.8176  0.171496 -403.128099 -403.119790 -403.118846 -403.160271  33.542 -1913.433073 -1925.994548 -1937.256452 -1777.372807
63913    gdb_63914              CC1(C)CC2CC3C1N23       2.89459    1.526560    1.497250   1.6441   83.67 -0.2289  0.0828  0.3117  1041.5229  0.196061 -367.190911 -367.182932 -367.181988 -367.222689  32.920 -2089.181401 -2103.727688 -2116.175584 -1939.758958
63914    gdb_63915              CC1(C)CC2CC3C2C13       2.82461    1.509430    1.487070   0.2598   87.60 -0.2476  0.0875  0.3350  1064.6426  0.207564 -351.144986 -351.136947 -351.136002 -351.176728  33.781 -2208.967222 -2224.365038 -2237.405302 -2053.144815
63915    gdb_63916              CC1(C)CC2CN3C2C13       2.86312    1.533750    1.515230   1.7848   83.84 -0.2221  0.0805  0.3026  1036.3186  0.195840 -367.181061 -367.173099 -367.172155 -367.212773  32.992 -2083.000438 -2097.557392 -2110.005288 -1933.536579
63916    gdb_63917              CC1(C)CC2OC3C2C13       2.90001    1.570550    1.531190   1.6290   80.15 -0.2226  0.0859  0.3086  1008.5423  0.183209 -387.064063 -387.056263 -387.055319 -387.095659  32.379 -2021.854078 -2035.624136 -2047.479036 -1879.054993
63917    gdb_63918              CC1(C)OC2CC3C2C13       2.93725    1.588250    1.542930   1.4595   80.83 -0.2338  0.0872  0.3210  1006.6955  0.183071 -387.073368 -387.065453 -387.064509 -387.105094  32.602 -2027.693050 -2041.390943 -2053.245844 -1884.975540
63918    gdb_63919              CC1(C)OC2CN3C2C13       2.97750    1.610440    1.570600   0.8003   77.06 -0.2290  0.0780  0.3071   979.8125  0.171318 -403.107356 -403.099527 -403.098583 -403.139044  31.806 -1900.416654 -1913.279334 -1924.541238 -1764.052673
63919    gdb_63920              CC1(O)CC2CC3C1N23       2.96690    1.538930    1.515500   2.8884   76.66 -0.2324  0.0733  0.3057   994.4730  0.172117 -403.118132 -403.110355 -403.109411 -403.149752  31.910 -1907.178691 -1920.074001 -1931.335905 -1770.772040
63920    gdb_63921              CC1(O)CC2CC3C2C13       2.89410    1.519090    1.503010   1.1386   80.51 -0.2501  0.0809  0.3309  1018.4081  0.183663 -387.073333 -387.065469 -387.064525 -387.104988  32.780 -2027.671087 -2041.400984 -2053.255884 -1884.909024
63921    gdb_63922              CC1(O)CC2CN3C2C13       2.93394    1.544930    1.534430   2.4560   76.86 -0.2265  0.0735  0.3000   989.8160  0.171819 -403.108662 -403.100840 -403.099896 -403.140328  32.037 -1901.236181 -1914.103253 -1925.365157 -1764.858395
63922    gdb_63923              CC1(O)CC2OC3C2C13       2.96963    1.581630    1.546930   0.7639   73.10 -0.2294  0.0788  0.3083   962.5087  0.159376 -422.991958 -422.984333 -422.983389 -423.023483  31.349 -1840.274309 -1852.376448 -1863.045356 -1710.545608
63923    gdb_63924               CC1(C)CC2CC=CC12       2.98307    1.387700    1.201250   0.1193   90.46 -0.2319  0.0267  0.2587  1165.9151  0.206542 -351.169300 -351.160678 -351.159734 -351.201977  34.868 -2224.224476 -2239.256454 -2252.297346 -2068.988789
63924    gdb_63925               CC1(C)CC2OC=NC12       3.09614    1.459430    1.273630   1.5167   78.05 -0.2418  0.0187  0.2606  1071.8960  0.171551 -403.162174 -403.153961 -403.153017 -403.194713  32.173 -1934.815442 -1947.437158 -1958.699062 -1798.985472
63925    gdb_63926               CC1(C)OC2CC=CC12       3.05734    1.451770    1.276510   1.4309   83.35 -0.2400  0.0190  0.2590  1097.8553  0.182607 -387.100781 -387.092404 -387.091460 -387.133238  33.378 -2044.894954 -2058.302939 -2070.157839 -1902.636153
63926    gdb_63927               CC1(O)CC2CC=CC12       3.05219    1.397770    1.209710   1.2871   83.20 -0.2349  0.0246  0.2595  1118.5188  0.182791 -387.097250 -387.088839 -387.087895 -387.129856  33.799 -2042.679219 -2056.065869 -2067.920769 -1900.513918
63927    gdb_63928               CC1(O)CC2OC=NC12       3.16881    1.472220    1.283390   2.1124   70.97 -0.2453  0.0164  0.2617  1024.5514  0.147835 -439.089485 -439.081527 -439.080583 -439.121851  31.065 -1752.869208 -1763.873206 -1773.949118 -1630.045616
63928    gdb_63929               CC1(O)CN2CC=CC12       3.12963    1.424720    1.241060   2.2684   79.92 -0.2076  0.0181  0.2257  1085.4323  0.171055 -403.131428 -403.123127 -403.122183 -403.164049  32.840 -1915.522051 -1928.088546 -1939.350450 -1779.743536
63929    gdb_63930                CC1(C)CC2CCC12C       2.26712    1.506730    1.356350   0.1264   91.88 -0.2540  0.0778  0.3318  1168.0059  0.228326 -352.344501 -352.334926 -352.333982 -352.377931  38.498 -2333.822060 -2350.033128 -2364.260012 -2165.687926
63930    gdb_63931                CC1(C)CC2CCC12O       2.31416    1.536900    1.385440   1.2323   84.81 -0.2356  0.0711  0.3066  1117.7566  0.204659 -388.273843 -388.264464 -388.263520 -388.307336  37.376 -2153.150296 -2167.706623 -2180.747515 -1998.170634
63931    gdb_63932                CC1(C)CC2COC12C       2.29188    1.587270    1.417230   1.5555   84.84 -0.2366  0.0775  0.3141  1106.3676  0.204469 -388.274367 -388.265021 -388.264077 -388.307635  36.875 -2153.479111 -2168.056145 -2181.097037 -1998.358259
63932    gdb_63933                CC1(C)CC2OCC12C       2.25961    1.566340    1.368860   1.8797   84.57 -0.2366  0.0690  0.3056  1120.3729  0.204544 -388.266935 -388.257561 -388.256617 -388.300784  36.739 -2148.815464 -2163.374928 -2176.415820 -1994.059195
63933    gdb_63934                CC1(C)CC2OCC12O       2.32667    1.590370    1.401040   0.8289   77.76 -0.2420  0.0595  0.3014  1068.9728  0.180810 -424.195421 -424.186324 -424.185380 -424.228824  35.622 -1967.606553 -1980.562104 -1992.417004 -1825.685352
63934    gdb_63935                CC1(C)OC2CCC12C       2.26204    1.607870    1.391090   1.6386   84.86 -0.2342  0.0761  0.3103  1114.3512  0.204190 -388.276165 -388.266722 -388.265778 -388.309726  37.127 -2154.607372 -2169.123538 -2182.164430 -1999.670380
63935    gdb_63936                CC1(C)OC2CCC12O       2.31382    1.644750    1.422280   2.1768   77.91 -0.2361  0.0629  0.2990  1062.0069  0.180410 -424.204250 -424.195040 -424.194096 -424.237517  36.063 -1973.146830 -1986.031472 -1997.886372 -1831.140288
63936    gdb_63937                CC1(C)OC2COC12C       2.32052    1.666970    1.447010   1.4354   77.91 -0.2408  0.0678  0.3086  1056.6668  0.180167 -424.203757 -424.194563 -424.193619 -424.236891  35.594 -1972.837468 -1985.732150 -1997.587050 -1830.747467
63937    gdb_63938                CC1(O)CC2CCC12C       2.31535    1.534310    1.373640   1.2209   84.99 -0.2458  0.0709  0.3168  1119.6516  0.204524 -388.274197 -388.264792 -388.263847 -388.307525  37.483 -2153.372435 -2167.912446 -2180.952710 -1998.289233
63938    gdb_63939                CC1(O)CC2CCC12O       2.37438    1.560240    1.402300   2.4437   77.73 -0.2301  0.0622  0.2922  1069.7606  0.181236 -424.207094 -424.198032 -424.197088 -424.240280  35.970 -1974.931465 -1987.908979 -1999.763879 -1832.874095
63939    gdb_63940                CC1(O)CC2COC12C       2.32688    1.621390    1.439090   1.8798   77.96 -0.2399  0.0728  0.3127  1057.3558  0.180446 -424.203391 -424.194129 -424.193185 -424.236709  35.987 -1972.607799 -1985.459811 -1997.314711 -1830.633261
63940    gdb_63941                CC1(O)CC2OCC12C       2.27050    1.637080    1.403720   1.6024   77.81 -0.2399  0.0660  0.3059  1062.8636  0.180628 -424.196970 -424.187777 -424.186833 -424.230457  35.792 -1968.578564 -1981.473874 -1993.328774 -1826.710074
63941    gdb_63942                CC1(O)CC2OCC12O       2.39394    1.598680    1.414610   1.8312   70.45 -0.2456  0.0494  0.2949  1023.5140  0.156813 -460.125473 -460.116428 -460.115484 -460.159036  34.685 -1787.380320 -1798.590769 -1809.259677 -1658.674459
63942    gdb_63943                CC1(C)CC2CC1CO2       2.62544    1.593190    1.448050   1.5731   83.65 -0.2350  0.0787  0.3137  1060.5944  0.208067 -388.310165 -388.302074 -388.301130 -388.342031  33.794 -2175.942678 -2191.307236 -2204.348128 -2019.942058
63943    gdb_63944                CC1(C)CC2CCC1C2       2.53121    1.564670    1.423260   0.0743   90.53 -0.2806  0.0755  0.3561  1109.5413  0.232304 -352.389348 -352.381043 -352.380099 -352.421334  35.212 -2361.963956 -2378.971960 -2393.198844 -2192.923699
63944    gdb_63945                CC1(C)CC2CCC1O2       2.62754    1.592250    1.439300   1.3972   83.24 -0.2484  0.0759  0.3243  1068.1395  0.208247 -388.317694 -388.309521 -388.308577 -388.349751  33.841 -2180.667194 -2195.980296 -2209.021188 -2024.786428
63945    gdb_63946                CC1(C)CC2COC1C2       2.61542    1.624620    1.460320   1.5250   83.68 -0.2356  0.0785  0.3141  1055.6615  0.207850 -388.313263 -388.305054 -388.304110 -388.345241  33.944 -2177.886701 -2193.177213 -2206.218105 -2021.956362
63946    gdb_63947                CC1(C)CC2COC1O2       2.70948    1.661580    1.484340   1.6789   76.21 -0.2500  0.0812  0.3312  1012.3005  0.184044 -424.244694 -424.236726 -424.235782 -424.276577  32.340 -1998.525804 -2012.189812 -2024.044712 -1855.650790
63947    gdb_63948                CC1(C)CC2OCC1O2       2.72730    1.624410    1.466230   1.7737   76.20 -0.2496  0.0819  0.3314  1018.7190  0.184187 -424.242204 -424.234303 -424.233359 -424.274047  32.241 -1996.963306 -2010.669358 -2022.524258 -1854.063192
63948    gdb_63949                CC1(C)OC2CC1CO2       2.71748    1.677370    1.515840   2.3553   76.47 -0.2453  0.0827  0.3280  1001.0829  0.183935 -424.244565 -424.236674 -424.235730 -424.276324  32.417 -1998.444855 -2012.157182 -2024.012082 -1855.492030
63949    gdb_63950                CC1(C)OC2CCC1C2       2.61519    1.641680    1.486070   1.4003   83.80 -0.2332  0.0799  0.3131  1050.4651  0.207728 -388.317973 -388.309777 -388.308833 -388.349912  34.141 -2180.842269 -2196.140938 -2209.181830 -2024.887457
63950    gdb_63951                CC1(C)OC2CCC1O2       2.71693    1.674880    1.506350   1.6212   76.38 -0.2455  0.0827  0.3282  1008.4252  0.183781 -424.250744 -424.242735 -424.241791 -424.282654  32.606 -2002.322233 -2015.960514 -2027.815414 -1859.464162
63951    gdb_63952                CC1(C)OC2COC1C2       2.69472    1.705120    1.524140   1.1986   76.93 -0.2394  0.0857  0.3251   998.0911  0.183437 -424.239083 -424.231029 -424.230085 -424.271002  32.751 -1995.004851 -2008.614893 -2020.469793 -1852.152427
63952    gdb_63953                CC1(O)CC2CC1CO2       2.69957    1.604810    1.461320   1.4059   76.72 -0.2376  0.0721  0.3097  1014.7916  0.184147 -424.240925 -424.233000 -424.232055 -424.272714  32.813 -1996.160722 -2009.851714 -2021.705986 -1853.226722
63953    gdb_63954                CC1(O)CC2CCC1C2       2.59970    1.577940    1.437660   1.2504   83.57 -0.2554  0.0722  0.3276  1063.2737  0.208453 -388.320245 -388.312121 -388.311177 -388.352139  34.199 -2182.267969 -2197.611819 -2210.652711 -2026.284919
63954    gdb_63955                CC1(O)CC2CCC1O2       2.68766    1.605270    1.458350   2.6392   76.21 -0.2460  0.0700  0.3160  1022.0433  0.184234 -424.243813 -424.235800 -424.234856 -424.275774  32.886 -1997.972968 -2011.608739 -2023.463639 -1855.146900
63955    gdb_63956                CC1(O)CC2COC1C2       2.67901    1.644320    1.479470   1.9385   76.75 -0.2396  0.0747  0.3143  1008.2328  0.184043 -424.243281 -424.235267 -424.234323 -424.275122  32.908 -1997.639133 -2011.274277 -2023.129177 -1854.737764
63956    gdb_63957                CC1(O)CC2COC1O2       2.77964    1.675890    1.495880   1.4805   69.23 -0.2437  0.0704  0.3142   967.6200  0.160071 -460.171282 -460.163478 -460.162534 -460.203074  31.346 -1816.125880 -1828.115067 -1838.783975 -1686.308701
63957    gdb_63958                CC1(O)CC2OCC1O2       2.79239    1.638110    1.486810   2.3948   69.24 -0.2521  0.0695  0.3216   972.6912  0.160095 -460.168093 -460.160322 -460.159378 -460.199895  31.320 -1814.124754 -1826.134649 -1836.803557 -1684.313850
63958    gdb_63959               CC1(C)CC2CCC2=C1       3.35451    1.169110    1.120100   0.4170   92.89 -0.2215  0.0240  0.2455  1253.2710  0.206196 -351.149752 -351.140987 -351.140043 -351.182525  35.428 -2211.957930 -2226.900174 -2239.941066 -2056.782484
63959    gdb_63960               CC1(C)CC2COC2=N1       3.48082    1.248170    1.188980   3.4301   79.82 -0.2458  0.0194  0.2652  1146.2376  0.171140 -403.136734 -403.128442 -403.127498 -403.169061  32.837 -1918.851613 -1931.423756 -1942.685660 -1782.888611
63960    gdb_63961               CC1(C)CC2OCC2=C1       3.47430    1.184530    1.138530   1.5711   84.97 -0.2360  0.0063  0.2423  1198.5534  0.182347 -387.062592 -387.054084 -387.053140 -387.095165  33.793 -2020.931013 -2034.256794 -2046.111694 -1878.745003
63961    gdb_63962               CC1(C)OC2CCC2=C1       3.43076    1.242530    1.202030   1.2735   85.91 -0.2257  0.0110  0.2366  1170.8338  0.181771 -387.074992 -387.066382 -387.065438 -387.107732  34.181 -2028.712124 -2041.973899 -2053.828799 -1886.630909
63962    gdb_63963               CC1(O)CC2CCC2=C1       3.48542    1.182590    1.123160   1.4019   85.75 -0.2284  0.0121  0.2405  1205.2468  0.182283 -387.078213 -387.069542 -387.068598 -387.111025  34.493 -2030.733331 -2043.956828 -2055.811728 -1888.697296
63963    gdb_63964               CC1(O)CC2OCC2=C1       3.61800    1.200710    1.142510   2.3255   77.92 -0.2412 -0.0045  0.2367  1149.9060  0.158483 -422.990501 -422.982144 -422.981200 -423.023030  32.787 -1839.360028 -1851.002830 -1861.671738 -1710.261347
63964    gdb_63965                CC1(C)CC2CCC2C1       2.85038    1.281390    1.266660   0.1509   90.97 -0.2787  0.0751  0.3538  1202.6558  0.230877 -352.369216 -352.360422 -352.359478 -352.401800  36.258 -2349.330945 -2366.032097 -2380.258981 -2180.665939
63965    gdb_63966                CC1(C)CC2CCC2O1       2.95515    1.334580    1.313530   1.2980   84.32 -0.2358  0.0762  0.3120  1144.5744  0.206333 -388.300730 -388.292002 -388.291058 -388.333569  35.077 -2170.022131 -2184.986966 -2198.027858 -2014.632077
63966    gdb_63967                CC1(C)CC2COC2C1       2.94044    1.330240    1.311520   1.6580   83.99 -0.2425  0.0787  0.3212  1138.3257  0.206859 -388.296775 -388.288187 -388.287243 -388.329275  34.624 -2167.540333 -2182.593019 -2195.633911 -2011.937554
63967    gdb_63968                CC1(C)CC2OCC2O1       3.04272    1.381290    1.372950   0.9701   77.44 -0.2466  0.0818  0.3285  1079.1083  0.182477 -424.226037 -424.217628 -424.216684 -424.258509  33.358 -1986.818368 -2000.205645 -2012.060545 -1844.312957
63968    gdb_63969                CC1(C)OC2CCC2O1       3.08063    1.382330    1.367290   0.8264   77.63 -0.2447  0.0768  0.3215  1087.8530  0.181640 -424.233194 -424.224487 -424.223543 -424.266461  33.901 -1991.309450 -2004.509730 -2016.364630 -1849.302908
63969    gdb_63970                CC1(O)CC2CCC2C1       2.89557    1.291480    1.275080   1.2491   83.77 -0.2554  0.0748  0.3301  1152.1353  0.206815 -388.298567 -388.289895 -388.288951 -388.331200  35.333 -2168.664829 -2183.664804 -2196.705696 -2013.145508
63970    gdb_63971                CC1(O)CC2COC2C1       2.98720    1.344310    1.320810   0.3379   76.83 -0.2430  0.0768  0.3198  1087.3764  0.183290 -424.225630 -424.217321 -424.216377 -424.257902  33.451 -1986.562972 -2000.013000 -2011.867900 -1843.932059
63971    gdb_63972               CC1(C)CC2CCC=C12       3.05303    1.262750    1.126920   0.3543   92.64 -0.2202  0.0254  0.2456  1234.7305  0.206298 -351.152400 -351.143558 -351.142614 -351.185248  35.384 -2213.619574 -2228.513500 -2241.554392 -2058.491191
63972    gdb_63973               CC1(C)CC2OCC=C12       3.20610    1.295840    1.146660   1.6205   85.40 -0.2248  0.0093  0.2341  1175.3328  0.182238 -387.068655 -387.060038 -387.059094 -387.101351  33.845 -2024.735600 -2037.992982 -2049.847882 -1882.626774
63973    gdb_63974               CC1(C)OC2CCC=C12       3.18819    1.301420    1.178310   1.3769   85.08 -0.2332  0.0093  0.2425  1171.5448  0.182055 -387.074552 -387.065869 -387.064924 -387.107336  34.087 -2028.436020 -2041.651987 -2053.506260 -1886.382415
63974    gdb_63975               CC1(O)CC2CCC=C12       3.15442    1.271600    1.127840   1.5988   85.45 -0.2265  0.0156  0.2420  1189.5840  0.182451 -387.077029 -387.068402 -387.067457 -387.109772  34.312 -2029.990360 -2043.241468 -2055.095740 -1887.911027
63975    gdb_63976               CC1(O)CC2OCC=C12       3.31668    1.305740    1.150860   2.1266   78.30 -0.2282  0.0003  0.2285  1128.6939  0.158332 -422.993546 -422.985148 -422.984203 -423.026121  32.770 -1841.270793 -1852.887867 -1863.556148 -1712.200977
63976    gdb_63977               CC1(O)CN2CCN=C12       3.24936    1.330980    1.186680   1.6275   77.15 -0.2189  0.0165  0.2354  1120.1704  0.159924 -419.190104 -419.181677 -419.180733 -419.222777  32.275 -1803.737597 -1815.335846 -1826.004754 -1674.369087
63977    gdb_63978                CC1(C)CC2CCCC12       2.80319    1.294190    1.165670   0.0759   91.73 -0.2687  0.0771  0.3458  1239.3707  0.230678 -352.371010 -352.362050 -352.361106 -352.404492  36.290 -2350.456696 -2367.053682 -2381.280566 -2182.355193
63978    gdb_63979                CC1(C)CC2CCOC12       2.84677    1.427900    1.238150   1.3775   84.51 -0.2367  0.0766  0.3133  1147.8212  0.206705 -388.298886 -388.290137 -388.289193 -388.331766  34.797 -2168.865004 -2183.816661 -2196.857553 -2013.500678
63979    gdb_63980                CC1(C)CC2COCC12       2.83464    1.413560    1.251700   1.4195   84.52 -0.2475  0.0795  0.3271  1142.7910  0.207009 -388.295973 -388.287391 -388.286447 -388.328848  34.453 -2167.037071 -2182.093522 -2195.134414 -2011.669607
63980    gdb_63981                CC1(C)CC2OCCC12       2.85151    1.387750    1.225040   1.4772   84.08 -0.2402  0.0740  0.3142  1155.1702  0.206798 -388.296936 -388.288302 -388.287358 -388.329683  34.729 -2167.641362 -2182.665182 -2195.706074 -2012.193577
63981    gdb_63982                CC1(C)CC2OCOC12       2.96000    1.442450    1.259660   1.3367   77.09 -0.2485  0.0754  0.3238  1098.0972  0.182743 -424.223589 -424.215071 -424.214127 -424.256396  33.215 -1985.282226 -1998.601105 -2010.456005 -1842.987030
63982    gdb_63983                CC1(C)OC2CCCC12       2.84515    1.432660    1.265950   1.5509   84.51 -0.2383  0.0802  0.3185  1141.0745  0.206647 -388.308539 -388.299852 -388.298908 -388.341182  34.918 -2174.922349 -2189.912911 -2202.953803 -2019.409303
63983    gdb_63984                CC1(C)OC2CCOC12       2.94144    1.483380    1.298040   0.7313   77.61 -0.2432  0.0836  0.3268  1086.7332  0.182597 -424.230507 -424.221931 -424.220987 -424.263245  33.433 -1989.623334 -2002.905817 -2014.760717 -1847.284840
63984    gdb_63985                CC1(C)OC2COCC12       2.93439    1.467980    1.314080   2.0559   77.63 -0.2443  0.0837  0.3280  1081.1899  0.182944 -424.227668 -424.219338 -424.218394 -424.260055  33.040 -1987.841835 -2001.278686 -2013.133586 -1845.283086
63985    gdb_63986                CC1(O)CC2CCCC12       2.82825    1.320280    1.188610   1.2264   84.54 -0.2477  0.0763  0.3240  1180.9057  0.206850 -388.299788 -388.291062 -388.290118 -388.332819  35.293 -2169.431017 -2184.397107 -2197.437999 -2014.161445
63986    gdb_63987                CC1(O)CC2CCOC12       2.89701    1.439470    1.249560   2.2166   77.33 -0.2405  0.0726  0.3131  1099.6712  0.182775 -424.226008 -424.217441 -424.216496 -424.258823  33.809 -1986.800171 -2000.088301 -2011.942574 -1844.509995
63987    gdb_63988                CC1(O)CC2COCC12       2.86538    1.433050    1.271500   1.0928   77.38 -0.2445  0.0775  0.3220  1090.1708  0.183306 -424.224064 -424.215734 -424.214790 -424.256671  33.372 -1985.580293 -1999.017143 -2010.872043 -1843.159595
63988    gdb_63989                CC1(O)CC2OCCC12       2.90397    1.398950    1.235670   1.7732   77.02 -0.2399  0.0687  0.3085  1106.4932  0.182969 -424.224860 -424.216445 -424.215501 -424.257569  33.672 -1986.079790 -1999.463302 -2011.318202 -1843.723098
63989    gdb_63990                CC1(O)CC2OCOC12       3.01517    1.454370    1.271420   2.0897   69.99 -0.2493  0.0655  0.3148  1050.0650  0.158821 -460.150488 -460.142162 -460.141217 -460.183202  32.213 -1803.077458 -1814.739085 -1825.407366 -1673.838842
63990    gdb_63991              CC1(CC=C(C1)C#C)C       3.49959    0.998490    0.941740   0.7720   94.30 -0.2236 -0.0139  0.2096  1362.7985  0.181046 -349.952498 -349.943136 -349.942191 -349.986119  36.616 -2088.521889 -2101.312405 -2113.166678 -1947.249533
63991    gdb_63992              CC1(CC=C(C1)C#N)C       3.51691    0.997280    0.942150   4.6159   87.54 -0.2590 -0.0385  0.2205  1334.9493  0.171022 -366.058645 -366.049682 -366.048738 -366.092080  34.378 -2006.525916 -2018.677628 -2029.939532 -1871.514217
63992    gdb_63993              CC1(C)CN=C(N1)C#N       3.56307    1.064060    1.001320   5.2101   79.29 -0.2451 -0.0456  0.1996  1250.2435  0.147734 -398.162392 -398.153552 -398.152607 -398.195709  33.225 -1774.419749 -1784.870284 -1794.945569 -1652.088752
63993    gdb_63994              CC1(CN=C(O1)C#C)C       3.49942    1.096560    1.026030   1.7773   81.52 -0.2438 -0.0260  0.2177  1244.4401  0.145580 -401.943235 -401.934141 -401.933197 -401.977307  34.012 -1797.771869 -1808.063645 -1818.139557 -1676.274832
63994    gdb_63995              CC1(CN=C(O1)C#N)C       3.51146    1.096540    1.027360   5.3546   75.42 -0.2718 -0.0522  0.2195  1218.0789  0.135143 -418.043824 -418.035071 -418.034127 -418.077628  32.090 -1712.288201 -1721.904776 -1731.387692 -1597.000365
63995    gdb_63996              CC1(O)CC=C(C1)C#C       3.58955    1.001470    0.940920   1.6589   87.11 -0.2260 -0.0165  0.2095  1316.9245  0.157311 -385.879848 -385.870696 -385.869752 -385.913436  35.528 -1906.600128 -1917.744688 -1928.413596 -1778.422002
63996    gdb_63997              CC1(O)CC=C(C1)C#N       3.60853    1.000170    0.941200   5.1660   80.43 -0.2617 -0.0412  0.2204  1289.2933  0.147167 -401.985678 -401.976912 -401.975967 -402.019089  33.328 -1824.405234 -1834.902832 -1844.978116 -1702.493413
63997    gdb_63998              CC1(CC(=CN1)C=O)C       3.28218    1.037250    0.954940   5.4148   86.98 -0.2061 -0.0264  0.1796  1321.4891  0.170353 -403.188913 -403.179758 -403.178814 -403.222589  34.860 -1951.594406 -1963.625008 -1974.886912 -1816.477913
63998    gdb_63999              CC1(CC=C(C1)C=O)C       3.12253    1.038950    0.945770   3.4095   87.13 -0.2467 -0.0526  0.1941  1346.7000  0.181384 -387.131639 -387.122405 -387.121461 -387.165466  35.196 -2064.258626 -2077.128836 -2088.983736 -1922.859513
63999    gdb_64000              CC1(C)CN=C(N1)C=O       3.12380    1.129290    1.015990   2.7937   78.64 -0.2314 -0.0666  0.1648  1250.9726  0.158555 -419.241745 -419.232702 -419.231758 -419.275344  33.900 -1836.142790 -1847.354493 -1858.023401 -1707.355353
64000    gdb_64001              CC1(CN=C(O1)C=O)C       3.10734    1.150880    1.033400   3.4652   74.83 -0.2611 -0.0698  0.1914  1227.3234  0.145897 -439.120918 -439.111914 -439.110970 -439.155142  32.792 -1772.593698 -1782.941322 -1793.017234 -1650.936018
64001    gdb_64002              CC1(O)CC=C(C1)C=O       3.19385    1.042930    0.945260   4.2803   80.11 -0.2487 -0.0549  0.1938  1300.6190  0.157636 -423.058852 -423.049839 -423.048895 -423.092631  34.101 -1882.250896 -1893.482052 -1904.150960 -1753.936601
64002    gdb_64003               CC1(C)CC=C2CCC12       2.61078    1.484880    1.230940   0.3866   91.60 -0.2207  0.0253  0.2461  1157.1818  0.206335 -351.148562 -351.139901 -351.138957 -351.181106  35.296 -2211.211194 -2226.218699 -2239.259591 -2055.892049
64003    gdb_64004               CC1(C)CC=C2COC12       2.63126    1.571570    1.283520   1.3936   83.87 -0.2347  0.0068  0.2415  1090.6361  0.182308 -387.063328 -387.054823 -387.053879 -387.095773  33.774 -2021.392859 -2034.720523 -2046.575423 -1879.126529
64004    gdb_64005               CC1(C)CN=C2OCC12       2.75240    1.525710    1.278640   3.7649   78.40 -0.2460  0.0194  0.2654  1074.4336  0.171446 -403.131691 -403.123465 -403.122521 -403.163865  32.627 -1915.687086 -1928.300644 -1939.562548 -1779.628074
64005    gdb_64006               CC1(O)CC=C2CCC12       2.65389    1.504830    1.239850   1.2768   84.50 -0.2235  0.0223  0.2458  1109.4422  0.182550 -387.076540 -387.068091 -387.067147 -387.108936  34.245 -2029.683508 -2043.046312 -2054.901212 -1887.386430
64006    gdb_64007               CC1(O)CC=C2COC12       2.67334    1.594180    1.295080   2.2494   76.75 -0.2382  0.0035  0.2418  1042.8140  0.158504 -422.990757 -422.982441 -422.981497 -423.023072  32.747 -1839.520671 -1851.189201 -1861.858109 -1710.287702
64007    gdb_64008               CC1(O)CN=C2NCC12       2.74964    1.549220    1.284560   2.5364   75.81 -0.2268  0.0253  0.2521  1045.4766  0.160191 -419.183531 -419.175365 -419.174421 -419.215652  32.526 -1799.612981 -1811.375010 -1822.043918 -1669.898085
64008    gdb_64009               CC1(O)CN=C2OCC12       2.79250    1.547030    1.289370   3.3386   71.39 -0.2491  0.0164  0.2655  1026.4279  0.147632 -439.058519 -439.050498 -439.049554 -439.090562  31.571 -1733.437764 -1744.402229 -1754.478141 -1610.411487
64009    gdb_64010              CC1(CC(=O)C=CN1)C       2.61085    1.414250    1.153440   5.2715   82.96 -0.2126 -0.0242  0.1884  1146.4505  0.171287 -403.198783 -403.189989 -403.189045 -403.231592  34.634 -1957.787919 -1970.045053 -1981.306957 -1822.127376
64010    gdb_64011              CC1(CC=CC(=O)C1)C       2.51024    1.407090    1.135580   3.6465   84.76 -0.2343 -0.0466  0.1877  1175.5548  0.182243 -387.140616 -387.131715 -387.130771 -387.173627  34.937 -2069.891775 -2082.970945 -2094.825845 -1927.980614
64011    gdb_64012              CC1(CC=CC(=O)N1)C       2.52297    1.452530    1.161050   4.2931   81.37 -0.2368 -0.0300  0.2068  1145.2716  0.171441 -403.209093 -403.200348 -403.199404 -403.241927  34.364 -1964.257537 -1976.545418 -1987.807322 -1828.612682
64012    gdb_64013              CC1(CC=CC(=O)O1)C       2.51808    1.519370    1.202500   4.8437   77.62 -0.2586 -0.0430  0.2156  1106.3312  0.158567 -423.086287 -423.077657 -423.076713 -423.119113  33.356 -1899.466605 -1910.938097 -1921.607006 -1770.554294
64013    gdb_64014              CC1(O)CC=CC(=O)C1       2.59878    1.444530    1.146270   4.8608   78.12 -0.2336 -0.0447  0.1889  1128.5767  0.158411 -423.068604 -423.059898 -423.058954 -423.101498  33.881 -1888.370364 -1899.794165 -1910.463073 -1759.500723
64014    gdb_64015               CC1(CC=CC1(C)C)C       1.85495    1.734590    1.441900   0.0940   92.61 -0.2342  0.0284  0.2625  1147.7634  0.228122 -352.379154 -352.369410 -352.368466 -352.412201  39.908 -2355.567130 -2371.672148 -2385.899032 -2187.192660
64015    gdb_64016               CC1(C)CC=CC1(C)O       1.88357    1.790100    1.466980   1.2011   85.93 -0.2422  0.0153  0.2575  1099.0746  0.204142 -388.309776 -388.300063 -388.299119 -388.342944  39.011 -2175.698577 -2190.045316 -2203.086208 -2020.514974
64016    gdb_64017               CC1(C)OC=NC1(C)C       1.99905    1.733820    1.520300   1.7170   81.03 -0.2423  0.0269  0.2692  1071.6805  0.192769 -404.382372 -404.372890 -404.371946 -404.415582  37.465 -2072.649049 -2086.251562 -2098.699458 -1923.869175
64017    gdb_64018               CC1(O)CC=CC1(C)C       1.88285    1.779030    1.466400   1.2638   85.85 -0.2362  0.0258  0.2620  1099.7256  0.204132 -388.309388 -388.299710 -388.298766 -388.342540  38.999 -2175.455104 -2189.823805 -2202.864697 -2020.261460
64018    gdb_64019               CC1(O)CC=CC1(C)O       1.92068    1.839990    1.490200   2.0128   79.10 -0.2429  0.0112  0.2542  1050.6276  0.179794 -424.233682 -424.223948 -424.223003 -424.266993  38.266 -1991.615675 -2004.171502 -2016.025775 -1849.636743
64019    gdb_64020               CC1(CC=CC12CC2)C       2.06781    1.794330    1.347240   0.1252   90.81 -0.2191  0.0287  0.2478  1110.0126  0.205837 -351.162568 -351.153700 -351.152756 -351.195236  36.278 -2220.000085 -2234.877696 -2247.918588 -2064.758751
64020    gdb_64021               CC1(C)CC=CC11CN1       2.08567    1.821910    1.358090   1.7029   86.90 -0.2239  0.0219  0.2458  1084.1453  0.194705 -367.204189 -367.195478 -367.194534 -367.236739  35.323 -2097.513466 -2111.600415 -2124.048312 -1948.575460
64021    gdb_64022               CC1(C)CC=CC11CO1       2.10427    1.842080    1.367710   1.7431   83.28 -0.2416  0.0100  0.2516  1064.5592  0.181750 -387.090118 -387.081363 -387.080418 -387.122922  34.709 -2038.203825 -2051.374612 -2063.228884 -1896.162771
64022    gdb_64023             CC1(C2(CC2)N=CO1)C       2.21466    1.807720    1.410600   1.7438   79.06 -0.2265  0.0263  0.2528  1035.6593  0.170410 -403.162918 -403.154285 -403.153341 -403.196197  33.808 -1935.282309 -1947.640471 -1958.902375 -1799.916695
64023    gdb_64024               CC1(O)CC=CC11CC1       2.11200    1.843430    1.369050   1.2393   84.17 -0.2200  0.0260  0.2461  1061.1242  0.181966 -387.091935 -387.083180 -387.082235 -387.124602  35.298 -2039.344009 -2052.514796 -2064.369068 -1897.216986
64024    gdb_64025               CC1(O)CC=CC11CN1       2.13583    1.877240    1.382840   2.8754   80.12 -0.2268  0.0183  0.2451  1034.2030  0.170885 -403.134772 -403.126146 -403.125202 -403.167369  34.304 -1917.620441 -1929.982996 -1941.244900 -1781.826866
64025    gdb_64026               CC1(O)CC=CC11CO1       2.15657    1.886090    1.386040   3.0304   76.69 -0.2422  0.0064  0.2486  1018.3040  0.157899 -423.013099 -423.004560 -423.003616 -423.045664  33.635 -1853.540477 -1865.069072 -1875.737980 -1724.464385
64026    gdb_64027                CC1(C)CC=CC1C#C       2.25249    1.546370    1.166290   0.7163   89.00 -0.2414  0.0188  0.2601  1160.4464  0.181100 -349.939944 -349.930685 -349.929741 -349.973245  36.501 -2080.644141 -2093.499291 -2105.354191 -1939.170982
64027    gdb_64028                CC1(C)CC=CC1C#N       2.24710    1.566740    1.176590   4.1908   83.51 -0.2618  0.0014  0.2632  1132.1127  0.170891 -366.049156 -366.040254 -366.039309 -366.082336  34.379 -2000.571483 -2012.761473 -2024.022749 -1865.399769
64028    gdb_64029                CC1(C)NC=NC1C#C       2.30814    1.601180    1.210780   3.0916   81.34 -0.2265  0.0233  0.2498  1100.4601  0.158413 -382.052599 -382.043571 -382.042626 -382.085820  34.939 -1854.127825 -1865.349569 -1876.017849 -1725.359213
64029    gdb_64030                CC1(C)NC=NC1C#N       2.30214    1.623110    1.222330   5.6766   76.03 -0.2438  0.0055  0.2493  1072.6960  0.148101 -398.160537 -398.151845 -398.150901 -398.193656  32.902 -1773.255720 -1783.799127 -1793.875039 -1650.800476
64030    gdb_64031                CC1(C)OC=NC1C#C       2.36821    1.590000    1.226880   2.0096   77.32 -0.2544  0.0160  0.2704  1081.8103  0.145887 -401.936045 -401.927084 -401.926140 -401.970027  33.837 -1793.260080 -1803.635314 -1813.711226 -1671.706566
64031    gdb_64032                CC1(C)OC=NC1C#N       2.36888    1.611830    1.239110   4.3758   72.11 -0.2745 -0.0036  0.2709  1053.1934  0.135564 -418.042992 -418.034385 -418.033441 -418.076682  31.782 -1711.766113 -1721.474305 -1730.957221 -1596.406741
64032    gdb_64033                CC1(O)CC=CC1C#C       2.29075    1.565560    1.175540   1.6412   82.01 -0.2438  0.0165  0.2604  1117.6313  0.157183 -385.867289 -385.858179 -385.857235 -385.900593  35.507 -1898.719242 -1909.890157 -1920.559065 -1770.362904
64033    gdb_64034                CC1(O)CC=CC1C#N       2.28649    1.587850    1.187500   4.5377   76.61 -0.2647 -0.0009  0.2638  1088.4690  0.146914 -401.976351 -401.967569 -401.966625 -402.009613  33.399 -1818.552457 -1829.040015 -1839.115927 -1696.547138
64034    gdb_64035                CC1(C)CC=CC1C=O       2.18714    1.496660    1.147340   2.9216   83.86 -0.2370 -0.0272  0.2097  1172.6593  0.181200 -387.117643 -387.108391 -387.107447 -387.151645  35.242 -2055.476011 -2068.334925 -2080.189825 -1914.186712
64035    gdb_64036                CC1(CC=CN1C=O)C       2.30345    1.521920    1.151660   4.0096   83.22 -0.2096  0.0007  0.2102  1148.9270  0.170606 -403.196049 -403.187008 -403.186063 -403.230284  34.175 -1956.072310 -1968.174448 -1979.435725 -1821.306594
64036    gdb_64037                CC1(CN=CN1C=O)C       2.30400    1.536040    1.159970   3.9382   78.27 -0.2432 -0.0202  0.2230  1127.0272  0.159200 -419.256023 -419.247083 -419.246139 -419.289931  33.084 -1845.102363 -1856.378700 -1867.047608 -1716.508826
64037    gdb_64038                CC1(C)OC=NC1C=O       2.30950    1.634810    1.225740   1.7634   71.51 -0.2472 -0.0347  0.2125  1065.4477  0.145677 -439.116259 -439.107283 -439.106339 -439.150428  32.769 -1769.670134 -1780.035328 -1790.111240 -1647.977941
64038    gdb_64039                CC1(O)CC=CC1C=O       2.23087    1.514480    1.152140   3.6203   77.14 -0.2408 -0.0294  0.2114  1130.5043  0.157160 -423.044795 -423.035673 -423.034729 -423.078846  34.275 -1873.430002 -1884.592760 -1895.261668 -1745.286389
64039    gdb_64040               CC1(C)CC=CC2CC12       2.36428    1.632990    1.336650   0.2782   89.68 -0.2211  0.0242  0.2453  1109.2168  0.206754 -351.168243 -351.159558 -351.158613 -351.200611  35.617 -2223.561199 -2238.553644 -2251.593908 -2068.131612
64040    gdb_64041               CC1(C)CC=CC2NC12       2.40838    1.651780    1.351980   1.2868   86.26 -0.2242  0.0166  0.2408  1083.7641  0.195423 -367.210230 -367.201684 -367.200740 -367.242516  34.774 -2101.304248 -2115.494736 -2127.942632 -1952.200579
64041    gdb_64042               CC1(C)CC=CC2OC12       2.44688    1.655660    1.364460   1.7055   82.26 -0.2382  0.0019  0.2401  1063.2473  0.182643 -387.094455 -387.085975 -387.085031 -387.126761  34.039 -2040.925332 -2054.268683 -2066.123583 -1898.571778
64042    gdb_64043               CC1(C)OC=NC2CC12       2.52981    1.702190    1.412580   2.2925   78.67 -0.2305  0.0225  0.2530  1025.0670  0.171224 -403.159531 -403.151182 -403.150237 -403.191934  33.106 -1933.156936 -1945.693311 -1956.954587 -1797.241624
64043    gdb_64044               CC1(O)CC=CC2CC12       2.44097    1.665900    1.350710   1.4474   82.62 -0.2292  0.0143  0.2435  1060.6628  0.183258 -387.099135 -387.090724 -387.089779 -387.131319  34.383 -2043.862074 -2057.248723 -2069.102996 -1901.431964
64044    gdb_64045               CC1(O)CC=CC2NC12       2.48742    1.683460    1.367340   1.5051   79.22 -0.2318  0.0066  0.2383  1035.2489  0.171933 -403.140357 -403.132097 -403.131153 -403.172446  33.521 -1921.125079 -1933.717302 -1944.979206 -1785.012729
64045    gdb_64046               CC1(O)CC=CC2OC12       2.51706    1.680700    1.375700   1.8308   75.46 -0.2395  0.0024  0.2419  1020.0801  0.158667 -423.020698 -423.012341 -423.011397 -423.053008  33.072 -1858.308918 -1869.951720 -1880.620628 -1729.072812
64046    gdb_64047                CC1(CC=CC=CC1)C       2.47806    1.466870    1.172880   0.5228   93.57 -0.2104 -0.0209  0.1896  1186.4595  0.206565 -351.178169 -351.169003 -351.168059 -351.211755  36.239 -2229.789853 -2244.480466 -2257.521358 -2075.124572
64047    gdb_64048                CC1(O)CC=CC=CC1       2.50911    1.483190    1.182120   1.0901   86.40 -0.2138 -0.0244  0.1894  1137.0714  0.182819 -387.107794 -387.098834 -387.097890 -387.141461  35.149 -2049.295674 -2062.337821 -2074.192721 -1907.796160
64048    gdb_64049                CC1(CC=CCC1=O)C       2.19987    1.688050    1.266800   2.5913   83.08 -0.2339 -0.0102  0.2237  1106.0865  0.181955 -387.134835 -387.125760 -387.124816 -387.168114  35.182 -2066.264145 -2079.234129 -2091.089029 -1924.521157
64049    gdb_64050                CC1(CC=CNC1=O)C       2.24951    1.760360    1.270070   2.8332   80.61 -0.2163 -0.0022  0.2141  1073.6518  0.171583 -403.210069 -403.201224 -403.200280 -403.242969  34.460 -1964.869986 -1977.095116 -1988.357020 -1829.266546
64050    gdb_64051                CC1(CN=COC1=O)C       2.29283    1.808640    1.318530   2.1030   71.76 -0.2738 -0.0261  0.2477  1020.0030  0.147316 -439.139308 -439.130737 -439.129793 -439.172173  32.248 -1784.133589 -1794.752924 -1804.828836 -1661.623124
64051    gdb_64052              CC1(C(=O)CN=CO1)C       2.26900    1.787680    1.301500   1.8924   72.18 -0.2353 -0.0324  0.2029  1032.1669  0.146236 -439.121399 -439.112489 -439.111544 -439.155242  32.855 -1772.895530 -1783.302139 -1793.377424 -1650.998769
64052    gdb_64053                CC1(N)CN=COC1=O       2.33107    1.841740    1.327980   2.6595   68.51 -0.2576 -0.0253  0.2324   994.9538  0.136333 -455.182436 -455.174016 -455.173072 -455.215132  31.823 -1662.592626 -1672.417534 -1681.900450 -1546.353486
64053    gdb_64054                CC1(O)CC=CCC1=O       2.25257    1.729870    1.285900   1.3290   76.39 -0.2330 -0.0188  0.2141  1060.3563  0.158228 -423.061444 -423.052585 -423.051641 -423.094671  34.053 -1883.877399 -1895.205192 -1905.874100 -1755.216719
64054    gdb_64055                CC1(O)CC=CNC1=O       2.30724    1.791750    1.296600   3.4797   73.46 -0.2268 -0.0136  0.2132  1021.7085  0.148213 -439.141378 -439.133022 -439.132078 -439.173766  32.863 -1785.432532 -1796.186782 -1806.262694 -1662.622746
64055    gdb_64056                CC1(O)CN=CNC1=N       2.33593    1.797200    1.311610   3.9180   74.50 -0.2449 -0.0171  0.2279  1012.7459  0.148807 -435.294882 -435.286479 -435.285535 -435.327335  32.837 -1720.882564 -1731.606693 -1741.682605 -1597.753376
64056    gdb_64057                CC1(O)CN=CNC1=O       2.34104    1.806870    1.315350   2.5494   69.27 -0.2569 -0.0306  0.2263   994.7284  0.136647 -455.197128 -455.188853 -455.187909 -455.229566  31.797 -1671.811988 -1681.727885 -1691.210801 -1555.410951
64057    gdb_64058                CC1(O)CN=COC1=O       2.34450    1.841850    1.344060   1.4328   64.77 -0.2733 -0.0379  0.2354   969.9777  0.123690 -475.067110 -475.058916 -475.057972 -475.099583  30.908 -1602.495461 -1611.573634 -1620.463554 -1492.853951
64058    gdb_64059                CC1(CC=CCC=C1)C       2.50961    1.404370    1.138920   0.2059   93.06 -0.2321  0.0234  0.2555  1217.8217  0.206116 -351.170099 -351.160809 -351.159865 -351.203956  36.501 -2224.725855 -2239.338658 -2252.379550 -2070.230630
64059    gdb_64060                CC1(C=CCN=CO1)C       2.63933    1.492600    1.211220   2.0875   82.43 -0.2416  0.0151  0.2566  1121.6159  0.170301 -403.157074 -403.148129 -403.147185 -403.190615  34.191 -1931.615147 -1943.777526 -1955.039430 -1796.413940
64060    gdb_64061                CC1(O)CC=CCC=C1       2.54514    1.420930    1.148230   1.4355   85.56 -0.2374  0.0215  0.2589  1167.8111  0.182262 -387.098638 -387.089539 -387.088595 -387.132331  35.492 -2043.550202 -2056.505125 -2068.360025 -1902.067003
64061    gdb_64062              CC1(CCC(=O)C1=O)C       2.42153    1.505560    1.175720   4.4635   75.38 -0.2282 -0.0866  0.1417  1122.1155  0.157529 -423.075112 -423.065969 -423.065025 -423.108856  34.237 -1892.454192 -1903.603772 -1914.272680 -1764.117934
64062    gdb_64063              CC1(C)CNC(=N)C1=O       2.50252    1.519690    1.196650   5.4385   78.24 -0.2374 -0.0514  0.1860  1111.3996  0.159210 -419.244819 -419.235699 -419.234755 -419.278407  34.338 -1838.071752 -1849.235138 -1859.904046 -1709.277413
64063    gdb_64064              CC1(CNC(=O)C1=O)C       2.51342    1.506390    1.192190   5.6591   72.67 -0.2316 -0.0616  0.1700  1096.0580  0.147261 -439.147661 -439.138687 -439.137743 -439.181373  33.269 -1789.375171 -1799.741620 -1809.817532 -1667.396207
64064    gdb_64065              CC1(C)COC(=N)C1=O       2.52205    1.534370    1.213000   4.4069   74.18 -0.2534 -0.0674  0.1860  1087.6322  0.146764 -439.122205 -439.113301 -439.112357 -439.155693  33.034 -1773.401302 -1783.811677 -1793.887589 -1651.281776
64065    gdb_64066              CC1(COC(=O)C1=O)C       2.53323    1.525960    1.211900   5.1823   68.50 -0.2514 -0.0819  0.1696  1071.0508  0.134625 -459.020254 -459.011467 -459.010523 -459.053741  32.145 -1721.697071 -1731.292311 -1740.775227 -1606.314481
64066    gdb_64067            CC1(C(=O)C(=O)CN1)C       2.46909    1.526620    1.194870   4.5059   72.28 -0.2336 -0.0917  0.1420  1094.2155  0.145742 -439.112818 -439.103715 -439.102771 -439.146494  33.844 -1767.510875 -1777.796375 -1787.872287 -1645.509321
64067    gdb_64068            CC1(C(=O)C(=O)CO1)C       2.48427    1.542830    1.209530   3.1137   68.98 -0.2337 -0.0998  0.1339  1072.3350  0.132887 -458.992797 -458.983746 -458.982802 -459.026611  32.995 -1704.467556 -1713.897134 -1723.380050 -1589.290162
64068    gdb_64069              CC1(O)CCC(=O)C1=O       2.46756    1.529750    1.192930   3.1822   68.35 -0.2393 -0.0989  0.1404  1070.8043  0.133869 -459.001737 -458.992924 -458.991980 -459.035134  32.959 -1710.077487 -1719.656412 -1729.139328 -1594.638421
64069    gdb_64070              CC1(O)CNC(=N)C1=O       2.55498    1.545290    1.214330   4.3503   71.18 -0.2451 -0.0642  0.1809  1060.0954  0.135556 -455.171406 -455.162633 -455.161689 -455.204599  33.069 -1655.671201 -1665.274599 -1674.757515 -1539.743934
64070    gdb_64071              CC1(O)CNC(=O)C1=O       2.56600    1.530370    1.210450   4.2526   65.64 -0.2413 -0.0745  0.1668  1044.7800  0.123583 -475.073375 -475.064746 -475.063802 -475.106594  32.021 -1606.426805 -1615.232011 -1624.121931 -1497.253417
64071    gdb_64072              CC1(O)COC(=N)C1=O       2.57170    1.560000    1.230900   2.9612   67.20 -0.2646 -0.0806  0.1840  1036.7684  0.123054 -475.047493 -475.038933 -475.037989 -475.080620  31.770 -1590.185617 -1599.034122 -1607.924042 -1480.954498
64072    gdb_64073              CC1(O)COC(=O)C1=O       2.58225    1.548780    1.228930   3.6628   61.57 -0.2615 -0.0949  0.1665  1021.0891  0.110817 -494.944523 -494.936026 -494.935082 -494.977723  30.963 -1537.841954 -1545.841439 -1554.138363 -1435.394207
64073    gdb_64074              CC1(CCC(=O)C=C1)C       3.16651    1.163340    1.056540   3.7393   86.03 -0.2345 -0.0470  0.1875  1240.8008  0.182635 -387.139940 -387.131053 -387.130109 -387.173056  34.858 -2069.467579 -2082.555534 -2094.410434 -1927.622307
64074    gdb_64075              CC1(CNC(=O)C=C1)C       3.29150    1.195470    1.091980   4.2018   81.98 -0.2386 -0.0310  0.2077  1197.3992  0.171774 -403.205775 -403.196984 -403.196040 -403.238695  34.264 -1962.175462 -1974.434478 -1985.696382 -1826.584573
64075    gdb_64076              CC1(COC(=O)C=C1)C       3.32349    1.221010    1.119860   4.9455   78.28 -0.2620 -0.0452  0.2168  1164.4046  0.159059 -423.080042 -423.071400 -423.070456 -423.112946  33.149 -1895.547812 -1907.011774 -1917.680682 -1766.684446
64076    gdb_64077              CC1(C=CC(=O)CN1)C       3.23433    1.193350    1.084120   4.0021   82.95 -0.2238 -0.0485  0.1753  1203.8739  0.170948 -403.177290 -403.168474 -403.167530 -403.210327  34.440 -1944.300868 -1956.544197 -1967.806101 -1808.783397
64077    gdb_64078              CC1(C=CC(=O)CO1)C       3.26424    1.219270    1.108140   3.5691   79.30 -0.2329 -0.0556  0.1773  1172.8156  0.158065 -423.058345 -423.049580 -423.048636 -423.091479  33.668 -1881.932749 -1893.319527 -1903.988435 -1753.213710
64078    gdb_64079              CC1(O)CCC(=O)C=C1       3.28827    1.187620    1.066250   3.8695   78.89 -0.2378 -0.0553  0.1825  1188.9816  0.158652 -423.067027 -423.058267 -423.057323 -423.100104  33.912 -1887.380782 -1898.770698 -1909.439606 -1758.625975
64079    gdb_64080              CC1(O)CNC(=O)C=C1       3.40734    1.210400    1.092500   4.2395   75.17 -0.2409 -0.0398  0.2011  1155.4884  0.147663 -439.130807 -439.122012 -439.121068 -439.163978  33.460 -1778.799135 -1789.277908 -1799.353820 -1656.480688
64080    gdb_64081              CC1(O)COC(=N)C=C1       3.43027    1.235800    1.115590   3.6252   77.93 -0.2493 -0.0406  0.2087  1145.6858  0.147374 -439.105061 -439.096381 -439.095437 -439.138131  33.067 -1762.643288 -1773.194224 -1783.270136 -1640.261463
64081    gdb_64082              CC1(O)COC(=O)C=C1       3.44480    1.235820    1.119020   5.5207   71.54 -0.2645 -0.0542  0.2103  1123.7094  0.135123 -459.003666 -458.995142 -458.994198 -459.036621  32.161 -1711.287952 -1721.048227 -1730.531143 -1595.571527
64082    gdb_64083               CC1(C)CCC(=N)OC1       3.11280    1.194520    1.089030   3.1963   83.51 -0.2537  0.0217  0.2754  1233.8127  0.194892 -404.381292 -404.372166 -404.371221 -404.414655  35.630 -2071.971340 -2085.797245 -2098.244514 -1923.287475
64083    gdb_64084               CC1(CCC(=O)CC1)C       2.94478    1.154420    1.056210   3.0475   85.21 -0.2327 -0.0096  0.2231  1273.3850  0.205904 -388.341759 -388.332475 -388.331531 -388.375285  36.573 -2195.768198 -2210.384137 -2223.425029 -2040.809243
64084    gdb_64085               CC1(CCC(=O)CN1)C       2.99916    1.182000    1.080060   2.7027   81.98 -0.2099 -0.0137  0.1962  1237.2133  0.194529 -404.379513 -404.370315 -404.369370 -404.413001  36.083 -2070.855001 -2084.635726 -2097.082995 -1922.249575
64085    gdb_64086               CC1(CCC(=O)CO1)C       3.06579    1.202100    1.093000   3.0507   78.46 -0.2294 -0.0187  0.2107  1211.5398  0.181374 -424.260398 -424.251248 -424.250304 -424.293903  35.420 -2008.380205 -2021.302498 -2033.157398 -1866.523010
64086    gdb_64087               CC1(CCC(=O)NC1)C       3.11152    1.173200    1.066680   3.8768   82.11 -0.2339  0.0325  0.2664  1242.2530  0.195427 -404.410587 -404.401418 -404.400474 -404.443974  35.807 -2090.354216 -2104.153139 -2116.601035 -1941.685411
64087    gdb_64088               CC1(CCC(=O)OC1)C       3.13565    1.193770    1.087680   4.5158   78.25 -0.2568  0.0130  0.2698  1212.9962  0.182545 -424.282555 -424.273487 -424.272543 -424.316028  34.825 -2022.283922 -2035.257671 -2047.112571 -1880.406647
64088    gdb_64089               CC1(CNC(=O)CN1)C       3.15950    1.205640    1.096550   3.8598   78.59 -0.2136  0.0324  0.2459  1202.8336  0.184031 -420.449197 -420.440113 -420.439169 -420.482499  35.338 -1965.978167 -1978.941248 -1990.796148 -1823.633398
64089    gdb_64090               CC1(CNC(=O)CO1)C       3.20117    1.233860    1.123380   3.7995   75.33 -0.2345  0.0293  0.2638  1170.7106  0.170963 -440.330740 -440.321714 -440.320770 -440.364024  34.639 -1903.916272 -1916.027195 -1927.289099 -1768.297772
64090    gdb_64091               CC1(CNC(=O)NC1)C       3.22345    1.201760    1.097370   4.1651   78.56 -0.2346  0.0543  0.2888  1202.3997  0.184258 -420.470984 -420.461774 -420.460830 -420.504413  35.458 -1979.649705 -1992.533720 -2004.388620 -1837.384630
64091    gdb_64092               CC1(CNC(=O)OC1)C       3.25256    1.225270    1.124510   5.2825   74.97 -0.2499  0.0523  0.3022  1170.8719  0.171677 -440.345351 -440.336322 -440.335378 -440.378819  34.206 -1913.084806 -1925.193847 -1936.455751 -1777.581767
64092    gdb_64093               CC1(C)COC(=N)CN1       3.17409    1.222310    1.114330   3.0535   80.19 -0.2271  0.0201  0.2472  1197.7711  0.183535 -420.419588 -420.410560 -420.409616 -420.452910  35.094 -1947.398253 -1960.396474 -1972.251374 -1805.066034
64093    gdb_64094               CC1(C)COC(=N)CO1       3.22310    1.249000    1.138370   3.0520   76.77 -0.2508  0.0183  0.2691  1167.3486  0.170518 -440.300777 -440.291790 -440.290845 -440.334150  34.397 -1885.114220 -1897.249616 -1908.510893 -1749.551568
64094    gdb_64095               CC1(C)COC(=N)OC1       3.29207    1.235240    1.134270   4.8361   76.83 -0.2442  0.0410  0.2852  1170.8910  0.170909 -440.308124 -440.299118 -440.298174 -440.341711  34.064 -1889.724528 -1901.848002 -1913.109906 -1754.296163
64095    gdb_64096               CC1(COC(=O)CN1)C       3.18254    1.227500    1.119580   4.1569   74.80 -0.2263  0.0123  0.2386  1173.1645  0.171206 -440.321045 -440.312092 -440.311148 -440.354370  34.289 -1897.832572 -1909.989304 -1921.251208 -1762.239800
64096    gdb_64097               CC1(COC(=O)CO1)C       3.22062    1.257490    1.148450   3.8895   71.55 -0.2526  0.0081  0.2607  1140.6117  0.158150 -460.202664 -460.193763 -460.192819 -460.236000  33.562 -1835.818368 -1847.119177 -1857.788085 -1706.970062
64097    gdb_64098               CC1(COC(=O)OC1)C       3.29025    1.241060    1.145070   5.8474   71.56 -0.2779  0.0394  0.3172  1144.8929  0.158818 -460.216736 -460.207856 -460.206912 -460.250256  33.036 -1844.648674 -1855.962662 -1866.631570 -1715.915830
64098    gdb_64099               CC1(OCC(=O)CO1)C       3.17306    1.270670    1.148550   2.2529   71.24 -0.2361 -0.0300  0.2061  1139.2084  0.156937 -460.184062 -460.175043 -460.174099 -460.217771  34.063 -1824.145445 -1835.372209 -1846.041117 -1695.531201
64099    gdb_64100               CC1(O)CCC(=N)OC1       3.24229    1.219740    1.096080   3.9147   76.73 -0.2530  0.0238  0.2768  1185.4662  0.171033 -440.309725 -440.300759 -440.299815 -440.343024  34.589 -1890.729170 -1902.877744 -1914.139648 -1755.120083
64100    gdb_64101               CC1(CCC(=O)CC1)O       3.06997    1.185850    1.071810   3.6598   78.35 -0.2310 -0.0073  0.2236  1217.1199  0.182247 -424.273600 -424.264551 -424.263607 -424.306882  35.448 -2016.664579 -2029.650250 -2041.505150 -1874.667450
64101    gdb_64102               CC1(O)CCC(=O)NC1       3.24580    1.200700    1.075830   4.8119   75.38 -0.2324  0.0367  0.2691  1192.6664  0.171488 -440.339441 -440.330414 -440.329470 -440.372835  34.814 -1909.376228 -1921.486524 -1932.748428 -1773.826753
64102    gdb_64103               CC1(O)CCC(=O)OC1       3.26995    1.223270    1.097570   4.9331   71.57 -0.2556  0.0168  0.2724  1163.0768  0.158623 -460.211432 -460.202526 -460.201582 -460.244894  33.783 -1841.320366 -1852.618039 -1863.286947 -1712.551127
64103    gdb_64104               CC1(CNC(=O)NC1)O       3.28096    1.207450    1.100390   3.7983   71.41 -0.2377  0.0541  0.2918  1154.1467  0.160463 -456.397909 -456.388869 -456.387925 -456.431262  34.440 -1797.461252 -1808.674211 -1819.343119 -1668.263424
64104    gdb_64105               CC1(O)CNC(=O)OC1       3.41380    1.251550    1.131700   4.3182   68.04 -0.2581  0.0480  0.3061  1121.5024  0.148211 -476.274133 -476.265466 -476.264522 -476.307292  32.842 -1732.061637 -1742.620103 -1752.696015 -1609.479636
64105    gdb_64106               CC1(O)COC(=N)OC1       3.41130    1.214120    1.116070   4.7133   69.42 -0.2515  0.0427  0.2941  1142.5159  0.147427 -476.233096 -476.224493 -476.223549 -476.266608  32.718 -1706.310550 -1716.909177 -1726.985089 -1583.950060
64106    gdb_64107               CC1(COC(=O)OC1)O       3.45823    1.261480    1.145890   4.8256   64.69 -0.2850  0.0318  0.3168  1099.8563  0.135161 -496.143731 -496.135098 -496.134154 -496.177279  31.830 -1662.504147 -1672.195396 -1681.678312 -1546.903811
64107    gdb_64108              CC1(CCC(=C1)C#C)C       3.39071    1.000660    0.936830   0.7573   95.63 -0.2239 -0.0144  0.2095  1372.1451  0.181066 -349.952294 -349.942785 -349.941841 -349.986104  36.811 -2088.393878 -2101.092150 -2112.947050 -1947.240121
64108    gdb_64109              CC1(CCC(=C1)C#N)C       3.36573    1.006450    0.940270   4.6362   88.68 -0.2588 -0.0386  0.2203  1340.8829  0.170987 -366.058531 -366.049400 -366.048456 -366.092176  34.599 -2006.454380 -2018.500670 -2029.762574 -1871.574458
64109    gdb_64110              CC1(C)CNC(=N1)C#N       3.54003    1.069810    1.004870   4.8285   80.20 -0.2448 -0.0457  0.1991  1248.9689  0.147888 -398.162197 -398.153299 -398.152354 -398.195585  33.275 -1774.297385 -1784.711525 -1794.786809 -1652.010941
64110    gdb_64111              CC1(COC(=N1)C#C)C       3.60443    1.069310    1.008990   1.1902   82.60 -0.2460 -0.0280  0.2179  1260.1152  0.145672 -401.939131 -401.929952 -401.929008 -401.973471  34.035 -1795.196572 -1805.435009 -1815.510921 -1673.867707
64111    gdb_64112              CC1(COC(=N1)C#N)C       3.58960    1.072980    1.011490   5.0494   76.34 -0.2739 -0.0543  0.2196  1232.3363  0.135279 -418.039383 -418.030554 -418.029610 -418.073397  32.093 -1709.501433 -1719.070318 -1728.553234 -1594.345374
64112    gdb_64113              CC1(C=C(CO1)C#C)C       3.65799    1.009380    0.959740   1.1028   88.76 -0.2301 -0.0241  0.2060  1318.8718  0.156495 -385.876328 -385.866875 -385.865931 -385.910464  35.537 -1904.391296 -1915.346976 -1926.015884 -1776.557045
64113    gdb_64114              CC1(C=C(CO1)C#N)C       3.62700    1.014900    0.962940   3.6098   82.09 -0.2552 -0.0494  0.2058  1288.2642  0.146330 -401.980739 -401.971654 -401.970710 -402.014765  33.350 -1821.305967 -1831.603390 -1841.679302 -1699.780064
64114    gdb_64115              CC1(O)CCC(=C1)C#C       3.54749    1.006870    0.936340   1.0597   88.46 -0.2310 -0.0235  0.2075  1326.5331  0.157207 -385.879776 -385.870421 -385.869477 -385.913571  35.785 -1906.554947 -1917.572123 -1928.241031 -1778.506716
64115    gdb_64116              CC1(O)CCC(=C1)C#N       3.49365    1.005030    0.937000   4.3431   81.33 -0.2654 -0.0439  0.2215  1297.5551  0.147224 -401.984879 -401.975971 -401.975027 -402.018414  33.486 -1823.903854 -1834.312346 -1844.388258 -1702.069844
64116    gdb_64117              CC1(CCC(C1)(C)C)C       2.52064    1.173130    1.113180   0.0324   94.88 -0.2938  0.0700  0.3638  1348.6090  0.251720 -353.591218 -353.580874 -353.579930 -353.625872  41.417 -2488.296578 -2505.802197 -2521.215073 -2307.559553
64117    gdb_64118              CC1(CCC(O1)(C)C)C       2.50205    1.274170    1.210910   1.2640   88.35 -0.2351  0.0713  0.3064  1257.7821  0.226940 -389.527710 -389.517404 -389.516460 -389.562154  40.497 -2312.111504 -2327.863235 -2342.090119 -2144.357640
64118    gdb_64119              CC1(C)CCC(C)(O)C1       2.59723    1.201820    1.147010   1.3702   88.06 -0.2570  0.0698  0.3268  1284.8631  0.227690 -389.521531 -389.511335 -389.510391 -389.555643  40.547 -2308.234126 -2324.054883 -2338.281767 -2140.271929
64119    gdb_64120              CC1(CC(OC1)(C)C)C       2.63259    1.231410    1.146150   1.3122   88.06 -0.2412  0.0728  0.3141  1282.3460  0.227302 -389.520146 -389.509900 -389.508956 -389.554459  40.183 -2307.365026 -2323.154407 -2337.381291 -2139.528959
64120    gdb_64121              CC1(COC(O1)(C)C)C       2.61857    1.331830    1.237060   0.8538   81.37 -0.2444  0.0775  0.3219  1198.5859  0.202861 -425.457299 -425.447195 -425.446251 -425.491463  39.007 -2131.594735 -2145.695489 -2158.736382 -1976.780107
64121    gdb_64122              CC1(O)CCC(C)(O)C1       2.68208    1.195260    1.147760   1.4289   81.23 -0.2557  0.0665  0.3222  1245.5886  0.204136 -425.452759 -425.442872 -425.441928 -425.486853  39.301 -2128.745844 -2142.982768 -2156.023660 -1973.887290
64122    gdb_64123              CC1(O)COC(C)(C)C1       2.72480    1.253150    1.175430   1.7480   81.45 -0.2376  0.0625  0.3002  1225.9517  0.203140 -425.449171 -425.439005 -425.438061 -425.483444  39.318 -2126.494342 -2140.556191 -2153.597083 -1971.748112
64123    gdb_64124               CC1(C)CC(CO1)C#C       3.45618    0.997480    0.963920   0.9859   84.87 -0.2468  0.0511  0.2979  1344.3695  0.180764 -387.075623 -387.066044 -387.065100 -387.109988  36.664 -2029.108082 -2041.761801 -2053.616701 -1888.046569
64124    gdb_64125               CC1(C)CC(CO1)C#N       3.44969    1.002220    0.968310   3.4281   79.55 -0.2657  0.0305  0.2962  1312.8013  0.170623 -403.183385 -403.174189 -403.173244 -403.217618  34.522 -1948.125536 -1960.130411 -1971.391687 -1813.358565
64125    gdb_64126               CC1(C)CCC(C1)C#C       3.22428    1.001030    0.948330   0.9188   91.59 -0.2525  0.0527  0.3052  1387.4337  0.204896 -351.148243 -351.138397 -351.137453 -351.182892  38.174 -2211.011019 -2225.274926 -2238.315818 -2057.012780
64126    gdb_64127               CC1(C)CCC(C1)C#N       2.68949    1.251830    1.105120   3.9527   84.93 -0.3070  0.0330  0.3400  1224.2988  0.194998 -367.256985 -367.247717 -367.246773 -367.291078  35.715 -2130.643431 -2144.380858 -2156.828754 -1982.673671
64127    gdb_64128               CC1(C)CCC(N1)C#N       3.21045    1.048840    0.985370   4.7810   82.82 -0.2405  0.0297  0.2702  1310.3749  0.183110 -383.298034 -383.288639 -383.287695 -383.332651  35.541 -2007.797877 -2020.566430 -2032.421330 -1866.534306
64128    gdb_64129               CC1(C)CCC(O1)C#C       2.81014    1.277500    1.125990   1.5216   83.55 -0.2496  0.0417  0.2913  1201.2562  0.180724 -387.075244 -387.065754 -387.064810 -387.109360  36.593 -2028.870256 -2041.579824 -2053.434724 -1887.652494
64129    gdb_64130               CC1(C)CCC(O1)C#N       2.82770    1.280200    1.130830   4.1274   78.41 -0.2726  0.0230  0.2956  1175.5490  0.170360 -403.182937 -403.173764 -403.172820 -403.217003  34.597 -1947.844412 -1959.863719 -1971.125623 -1812.972647
64130    gdb_64131               CC1(C)CNC(C1)C#N       2.91463    1.191900    1.087120   3.6075   81.94 -0.2391  0.0265  0.2656  1221.1042  0.183352 -383.294454 -383.285057 -383.284113 -383.328798  35.452 -2005.551394 -2018.318693 -2030.173593 -1864.116513
64131    gdb_64132               CC1(C)COC(C1)C#C       3.22522    1.090220    1.018350   1.6942   83.96 -0.2522  0.0358  0.2880  1287.8793  0.180947 -387.067544 -387.057996 -387.057052 -387.102179  36.428 -2024.038437 -2036.711609 -2048.566509 -1883.146351
64132    gdb_64133               CC1(C)COC(C1)C#N       3.22807    1.095840    1.023350   4.4751   78.66 -0.2782  0.0153  0.2935  1258.3942  0.170759 -403.174729 -403.165560 -403.164616 -403.209048  34.344 -1942.693818 -1954.715635 -1965.977539 -1807.980813
64133    gdb_64134               CC1(C)COC(O1)C#C       2.96989    1.292980    1.144270   1.4652   76.30 -0.2586  0.0335  0.2921  1155.5618  0.156875 -422.997263 -422.988017 -422.987073 -423.031403  34.848 -1843.603244 -1854.688191 -1865.357099 -1715.515480
64134    gdb_64135               CC1(C)COC(O1)C#N       2.97651    1.302780    1.152870   3.9508   71.29 -0.2861  0.0144  0.3005  1127.5497  0.146429 -439.103019 -439.094078 -439.093134 -439.137022  32.946 -1761.361915 -1771.749071 -1781.824983 -1639.565555
64135    gdb_64136               CC1(C)OCC(O1)C#C       3.36879    1.101430    1.051440   0.5925   77.66 -0.2547  0.0298  0.2845  1239.3460  0.156334 -423.002673 -422.993248 -422.992304 -423.037261  35.271 -1846.998068 -1857.970690 -1868.639598 -1719.191427
64136    gdb_64137               CC1(C)OCC(O1)C#N       3.18246    1.198150    1.115890   3.1087   72.00 -0.2802  0.0073  0.2875  1160.0252  0.146163 -439.108210 -439.099164 -439.098220 -439.142515  33.164 -1764.619314 -1774.940582 -1785.016494 -1643.012462
64137    gdb_64138               CC1(O)CCC(C1)C#C       3.30888    1.018520    0.960950   2.0518   84.78 -0.2528  0.0558  0.3086  1335.4392  0.181263 -387.078006 -387.068544 -387.067600 -387.112182  36.933 -2030.603436 -2043.330574 -2055.185474 -1889.423324
64138    gdb_64139               CC1(O)CCC(C1)C#N       3.29932    1.029870    0.970160   5.5206   79.37 -0.2776  0.0386  0.3162  1299.7797  0.171140 -403.187169 -403.178075 -403.177131 -403.221255  34.778 -1950.500030 -1962.568910 -1973.830815 -1815.640816
64139    gdb_64140               CC1(O)CNC(C1)C#N       3.34704    1.073010    1.014260   5.4449   75.78 -0.2480  0.0251  0.2731  1245.5579  0.159992 -419.223063 -419.214121 -419.213177 -419.256853  33.981 -1824.419667 -1835.694748 -1846.363656 -1695.752084
64140    gdb_64141               CC1(O)COC(C1)C#C       3.27007    1.111600    1.032360   1.5487   76.76 -0.2528  0.0336  0.2864  1232.8153  0.157346 -422.993398 -422.984130 -422.983186 -423.027750  35.255 -1841.177922 -1852.249063 -1862.917971 -1713.223189
64141    gdb_64142               CC1(O)COC(C1)C#N       3.27612    1.117450    1.037520   5.0326   71.54 -0.2731  0.0129  0.2859  1203.9422  0.146994 -439.100152 -439.091213 -439.090269 -439.134424  33.234 -1759.562846 -1769.951258 -1780.027170 -1637.935287
64142    gdb_64143               CC1(C)CC(CO1)C=O       3.42618    0.964100    0.933460   2.2942   79.93 -0.2511 -0.0231  0.2280  1362.9761  0.180797 -424.253525 -424.243940 -424.242996 -424.288416  35.425 -2004.067336 -2016.716662 -2028.571562 -1863.079869
64143    gdb_64144               CC1(C)CCC(C1)C=O       3.18765    0.952440    0.907410   3.0230   86.40 -0.2450 -0.0156  0.2293  1421.0271  0.205024 -388.327467 -388.317734 -388.316790 -388.362268  36.838 -2186.799839 -2201.134027 -2214.174919 -2032.640958
64144    gdb_64145               CC1(C)CCC(O1)C=O       3.10718    1.122790    1.049180   2.3356   78.29 -0.2382 -0.0263  0.2119  1257.1106  0.180551 -424.256304 -424.246812 -424.245868 -424.291000  35.472 -2005.811183 -2018.518868 -2030.373768 -1864.701352
64145    gdb_64146               CC1(CCN(C1)C=O)C       3.46300    1.017620    0.970230   4.2764   83.51 -0.2353  0.0311  0.2664  1336.3535  0.194554 -404.398702 -404.389234 -404.388290 -404.432980  35.612 -2082.896271 -2096.507569 -2108.955465 -1934.786577
64146    gdb_64147               CC1(C)COC(C1)C=O       2.79723    1.200500    1.070110   2.4569   78.15 -0.2425 -0.0271  0.2155  1233.1603  0.180725 -424.248778 -424.239253 -424.238309 -424.283376  35.300 -2001.088550 -2013.775527 -2025.630427 -1859.917223
64147    gdb_64148               CC1(C)COC(O1)C=O       3.34480    1.067630    1.010250   3.9982   72.23 -0.2423 -0.0329  0.2094  1261.5532  0.156457 -460.177019 -460.167612 -460.166668 -460.211830  34.087 -1819.725899 -1830.709189 -1841.378097 -1691.803170
64148    gdb_64149               CC1(C)OCC(O1)C=O       3.27863    1.154490    1.085180   2.2674   71.44 -0.2482 -0.0336  0.2145  1198.1074  0.156259 -460.183579 -460.174251 -460.173307 -460.218221  34.035 -1823.842358 -1834.875222 -1845.544130 -1695.813580
64149    gdb_64150               CC1(O)CCC(C1)C=O       3.21089    1.041070    0.973000   4.2448   79.14 -0.2385 -0.0099  0.2286  1310.0907  0.181367 -424.257999 -424.248546 -424.247602 -424.292496  35.723 -2006.874811 -2019.606969 -2031.461869 -1865.640105
64150    gdb_64151               CC1(O)CCN(C1)C=O       3.66572    1.021840    0.965080   4.9595   76.80 -0.2351  0.0303  0.2654  1296.8884  0.170636 -440.326585 -440.317304 -440.316360 -440.360870  34.568 -1901.308972 -1913.259881 -1924.521785 -1766.318608
64151    gdb_64152               CC1(O)COC(C1)C=O       2.88095    1.326110    1.218840   3.3298   71.49 -0.2360 -0.0122  0.2237  1110.5528  0.156861 -460.174492 -460.165184 -460.164240 -460.208764  34.146 -1818.140184 -1829.185597 -1839.854505 -1689.879227
64152    gdb_64153              CC1(CCC(=C1)C=O)C       3.47487    0.970790    0.916700   3.4969   88.39 -0.2464 -0.0526  0.1937  1381.7792  0.181491 -387.131210 -387.121831 -387.120887 -387.165223  35.348 -2063.989425 -2076.768646 -2088.623546 -1922.707029
64153    gdb_64154              CC1(C)CNC(C=O)=N1       3.64586    1.039400    0.985750   2.5098   79.77 -0.2307 -0.0669  0.1638  1281.8083  0.158737 -419.241418 -419.232325 -419.231380 -419.275068  33.940 -1835.937594 -1847.117922 -1857.786203 -1707.182160
64154    gdb_64155              CC1(COC(=N1)C=O)C       3.68889    1.036700    0.986160   3.4525   75.89 -0.2632 -0.0715  0.1916  1271.2604  0.146044 -439.116365 -439.107277 -439.106333 -439.150823  32.800 -1769.736650 -1780.031562 -1790.107474 -1648.225807
64155    gdb_64156              CC1(C=C(CO1)C=O)C       3.69469    0.987660    0.942790   3.3249   81.69 -0.2463 -0.0637  0.1826  1324.8822  0.156879 -423.053904 -423.044564 -423.043620 -423.088319  34.119 -1879.145982 -1890.171942 -1900.840850 -1751.230782
64156    gdb_64157              CC1(O)CCC(C=O)=C1       3.60706    0.969690    0.914010   3.6009   80.91 -0.2496 -0.0577  0.1919  1336.3475  0.157759 -423.057590 -423.048436 -423.047492 -423.091450  34.248 -1881.458980 -1892.601657 -1903.270565 -1753.195513
64157    gdb_64158               CC1(C)CCC1(C)C#C       2.07429    1.451950    1.318210   0.6307   91.33 -0.2501  0.0517  0.3018  1179.5138  0.203030 -351.124783 -351.114616 -351.113671 -351.158614  40.067 -2196.289658 -2210.352134 -2223.392399 -2041.778117
64158    gdb_64159               CC1(C)CCC1(C)C#N       2.07272    1.468810    1.332870   4.0588   85.76 -0.2929  0.0332  0.3261  1151.7987  0.192781 -367.234476 -367.224629 -367.223685 -367.268225  37.970 -2116.518831 -2129.892930 -2142.340826 -1968.333208
64159    gdb_64160               CC1(C)CCC1(N)C#N       2.15728    1.472210    1.362640   4.1983   82.32 -0.2513  0.0272  0.2785  1118.8218  0.181700 -383.277246 -383.267447 -383.266503 -383.310940  37.679 -1994.753220 -2007.268259 -2019.123159 -1852.910458
64160    gdb_64161               CC1(C)CCC1(O)C#C       2.18554    1.454430    1.346770   1.0083   84.36 -0.2509  0.0321  0.2830  1129.8839  0.178988 -387.051954 -387.041797 -387.040853 -387.086000  39.096 -2014.255572 -2026.546591 -2038.401491 -1872.993883
64161    gdb_64162               CC1(C)CCC1(O)C#N       2.14653    1.469920    1.352950   3.3413   79.09 -0.2869  0.0170  0.3039  1108.4425  0.168877 -403.158730 -403.149055 -403.148111 -403.192450  36.882 -1932.654301 -1944.358599 -1955.620503 -1797.565419
64162    gdb_64163               CC1(C)CNC1(C)C#N       2.16134    1.488550    1.344860   3.0808   82.60 -0.2482  0.0243  0.2725  1122.9117  0.181280 -383.275791 -383.265962 -383.265017 -383.309623  37.338 -1993.840194 -2006.336408 -2018.190681 -1852.084028
64163    gdb_64164               CC1(C)COC1(C)C#C       2.13822    1.485990    1.326430   1.8597   84.18 -0.2477  0.0266  0.2743  1138.2179  0.178807 -387.047081 -387.036988 -387.036044 -387.081388  38.480 -2011.197720 -2023.528900 -2035.383800 -1870.099812
64164    gdb_64165               CC1(C)COC1(C)C#N       2.16935    1.507750    1.336020   4.2513   78.69 -0.2738  0.0123  0.2862  1108.9408  0.168416 -403.154709 -403.144893 -403.143949 -403.188916  36.532 -1930.131088 -1941.746907 -1953.008811 -1795.347802
64165    gdb_64166               CC1(C)NCC1(N)C#N       2.16638    1.480180    1.352140   3.4957   79.03 -0.2432  0.0240  0.2672  1102.6805  0.170273 -399.318601 -399.308887 -399.307943 -399.352391  36.914 -1872.099683 -1883.778880 -1895.040784 -1736.694536
64166    gdb_64167               CC1(C)NCC1(O)C#N       2.20091    1.474950    1.356240   2.3823   75.74 -0.2399  0.0118  0.2517  1086.1453  0.157288 -419.198864 -419.189220 -419.188275 -419.232652  36.281 -1809.234576 -1820.069147 -1830.737427 -1680.565738
64167    gdb_64168               CC1(C)OCC1(C)C#C       2.18159    1.459570    1.310260   1.2586   84.03 -0.2459  0.0427  0.2886  1140.8561  0.178797 -387.051205 -387.041072 -387.040128 -387.085485  38.583 -2013.785568 -2026.091647 -2037.946547 -1872.670716
64168    gdb_64169               CC1(C)OCC1(C)C#N       2.18039    1.476580    1.324190   2.8986   78.73 -0.2630  0.0230  0.2860  1113.3412  0.168467 -403.159230 -403.149426 -403.148482 -403.193381  36.533 -1932.968056 -1944.591405 -1955.853309 -1798.149630
64169    gdb_64170               CC1(C)OCC1(N)C#N       2.23553    1.487450    1.346820   3.6450   75.38 -0.2619  0.0171  0.2791  1084.7733  0.157321 -419.201265 -419.191522 -419.190578 -419.235407  36.239 -1810.741225 -1821.513672 -1832.182580 -1682.294526
64170    gdb_64171               CC1(C)OCC1(O)C#C       2.26322    1.465230    1.332520   2.1904   77.40 -0.2470  0.0221  0.2691  1096.3144  0.154602 -422.977219 -422.967024 -422.966080 -423.012127  37.642 -1831.025454 -1841.514894 -1852.183802 -1703.419616
64171    gdb_64172               CC1(C)OCC1(O)C#N       2.26345    1.478650    1.346540   2.1517   72.22 -0.2654  0.0020  0.2674  1069.7404  0.144336 -439.082286 -439.072553 -439.071609 -439.117054  35.522 -1748.351771 -1758.241940 -1768.317852 -1627.035456
64172    gdb_64173               CC1(N)CCC1(N)C#N       2.18144    1.493820    1.387780   4.4411   79.00 -0.2384  0.0250  0.2635  1088.8537  0.170716 -399.323299 -399.313630 -399.312686 -399.356787  37.369 -1875.047720 -1886.755156 -1898.017060 -1739.453065
64173    gdb_64174               CC1(N)CNC1(C)C#N       2.19172    1.508710    1.375710   3.3172   79.26 -0.2433  0.0245  0.2677  1090.7751  0.170446 -399.322885 -399.313257 -399.312312 -399.356403  36.922 -1874.787932 -1886.521095 -1897.782371 -1739.212102
64174    gdb_64175               CC1(N)COC1(C)C#N       2.20350    1.529340    1.364960   4.2909   75.37 -0.2512  0.0135  0.2647  1076.6868  0.157528 -419.201508 -419.191907 -419.190963 -419.235212  36.168 -1810.893710 -1821.755263 -1832.424171 -1682.172161
64175    gdb_64176               CC1(O)CCC1(C)C#C       2.13173    1.469340    1.344720   1.9396   84.71 -0.2455  0.0531  0.2986  1133.7669  0.179118 -387.051072 -387.041064 -387.040120 -387.084818  39.044 -2013.702109 -2026.086626 -2037.941527 -1872.252168
64176    gdb_64177               CC1(O)CCC1(C)C#N       2.13591    1.484340    1.360610   5.3657   79.16 -0.2743  0.0344  0.3087  1106.0353  0.168920 -403.160733 -403.151055 -403.150111 -403.194357  36.942 -1933.911202 -1945.613617 -1956.875521 -1798.762079
64177    gdb_64178               CC1(O)CCC1(N)C#N       2.19720    1.492050    1.381590   4.7911   75.44 -0.2496  0.0271  0.2767  1075.2680  0.157923 -419.206081 -419.196515 -419.195571 -419.239619  36.545 -1813.763309 -1824.646825 -1835.315733 -1684.937594
64178    gdb_64179               CC1(O)CCC1(O)C#C       2.16831    1.500000    1.379260   1.5395   77.66 -0.2499  0.0265  0.2764  1082.1191  0.155349 -422.981429 -422.971601 -422.970657 -423.015171  37.858 -1833.667267 -1844.387003 -1855.055911 -1705.329754
64179    gdb_64180               CC1(O)CCC1(O)C#N       2.22235    1.490490    1.382310   3.7018   72.09 -0.2725  0.0134  0.2859  1059.0826  0.145039 -439.087778 -439.078295 -439.077351 -439.121398  35.804 -1751.798050 -1761.845097 -1771.921009 -1629.761355
64180    gdb_64181               CC1(O)CNC1(C)C#N       2.19517    1.508530    1.360740   3.8339   75.83 -0.2514  0.0224  0.2738  1080.9088  0.157440 -419.203441 -419.193804 -419.192860 -419.237219  36.259 -1812.106685 -1822.945648 -1833.614556 -1683.431572
64181    gdb_64182               CC1(O)COC1(C)C#C       2.18645    1.540340    1.360650   0.6673   77.17 -0.2586  0.0205  0.2792  1081.2454  0.155287 -422.979024 -422.969310 -422.968366 -423.012782  37.111 -1832.158108 -1842.949380 -1853.618288 -1703.830635
64182    gdb_64183               CC1(O)COC1(C)C#N       2.18258    1.528630    1.358850   4.8644   72.00 -0.2767  0.0061  0.2829  1067.2176  0.144438 -439.082066 -439.072375 -439.071431 -439.116870  35.475 -1748.213719 -1758.130243 -1768.206155 -1626.919994
64183    gdb_64184               CC1(C)CCC1(C)C=O       2.07034    1.452580    1.317110   2.6158   85.56 -0.2427 -0.0208  0.2219  1170.7062  0.203036 -388.302895 -388.292729 -388.291785 -388.337277  38.800 -2171.380688 -2185.443165 -2198.484057 -2016.958881
64184    gdb_64185               CC1(C)CCC1(O)C=O       2.08662    1.533040    1.382750   2.9630   78.18 -0.2478 -0.0268  0.2210  1103.7330  0.179164 -424.231814 -424.221830 -424.220886 -424.265958  37.828 -1990.443488 -2002.842438 -2014.697338 -1848.987271
64185    gdb_64186               CC1(C)COC1(C)C=O       2.15923    1.505640    1.338170   3.5924   78.50 -0.2369 -0.0260  0.2109  1121.3145  0.178896 -424.223996 -424.213957 -424.213012 -424.258503  37.259 -1985.537622 -1997.902060 -2009.756332 -1844.309192
64186    gdb_64187               CC1(C)OCC1(C)C=O       2.18455    1.461410    1.310910   3.0579   78.51 -0.2488 -0.0288  0.2200  1132.5245  0.178780 -424.228739 -424.218586 -424.217642 -424.263902  37.339 -1988.513898 -2000.806799 -2012.661699 -1847.697113
64187    gdb_64188               CC1(C)OCC1(O)C=O       2.15299    1.550360    1.356570   2.7740   71.47 -0.2542 -0.0384  0.2158  1073.2687  0.154814 -460.155810 -460.145878 -460.144934 -460.190521  36.356 -1806.417061 -1817.070909 -1827.739817 -1678.431580
64188    gdb_64189               CC1(O)CCC1(C)C=O       2.17810    1.460650    1.364230   3.4272   78.59 -0.2410 -0.0124  0.2285  1115.6673  0.179252 -424.233489 -424.223523 -424.222579 -424.267671  37.743 -1991.494565 -2003.904811 -2015.759711 -1850.062194
64189    gdb_64190               CC1(O)CCC1(O)C=O       2.32430    1.406900    1.348400   3.1503   72.08 -0.2589 -0.0293  0.2297  1087.3260  0.155994 -460.167393 -460.157884 -460.156940 -460.201090  36.080 -1813.685498 -1824.604782 -1835.273690 -1685.063723
64190    gdb_64191               CC1(O)CNC1(C)C=O       2.24979    1.472960    1.367050   3.0015   75.23 -0.2295 -0.0199  0.2095  1091.9908  0.168007 -440.276995 -440.267136 -440.266191 -440.311075  36.935 -1870.190801 -1881.779009 -1893.040286 -1735.071798
64191    gdb_64192               CC1(O)COC1(C)C=O       2.04504    1.617410    1.407620   2.0674   71.12 -0.2479 -0.0375  0.2104  1061.2012  0.155155 -460.157522 -460.147720 -460.146776 -460.192132  36.042 -1807.491356 -1818.226780 -1828.895688 -1679.442497
64192    gdb_64193                CC1(CCC12CCC2)C       2.44178    1.329230    1.278760   0.0557   92.03 -0.2610  0.0778  0.3389  1215.7353  0.228879 -352.345992 -352.336536 -352.335592 -352.379441  37.825 -2334.757676 -2351.043417 -2365.270301 -2166.635465
64193    gdb_64194                CC1(C)CCC11CCO1       2.40031    1.425800    1.343970   1.4616   85.00 -0.2341  0.0798  0.3139  1148.4225  0.204819 -388.274958 -388.265565 -388.264621 -388.308873  36.334 -2153.849969 -2168.397510 -2181.438402 -1999.135115
64194    gdb_64195                CC1(CCC12COC2)C       2.42696    1.354770    1.279080   1.9915   84.48 -0.2403  0.0654  0.3058  1171.5844  0.204901 -388.264297 -388.254929 -388.253985 -388.298329  36.086 -2147.160095 -2161.723324 -2174.764216 -1992.518660
64195    gdb_64196                CC1(COC12CCC2)C       2.33932    1.437220    1.342880   1.6337   84.82 -0.2358  0.0717  0.3075  1150.9535  0.204909 -388.274100 -388.264780 -388.263836 -388.308776  36.185 -2153.311566 -2167.904916 -2180.945808 -1999.074247
64196    gdb_64197                CC1(COC12COC2)C       2.45934    1.390390    1.318600   2.6697   77.51 -0.2469  0.0686  0.3155  1123.5531  0.181187 -424.191456 -424.182350 -424.181406 -424.225513  34.395 -1965.118480 -1978.068383 -1989.923283 -1823.607670
64197    gdb_64198              CC1(C2(CCC2)CO1)C       2.56038    1.309500    1.291450   1.7385   84.70 -0.2379  0.0765  0.3144  1179.6462  0.204575 -388.273991 -388.264553 -388.263609 -388.308131  36.399 -2153.243168 -2167.762471 -2180.803363 -1998.669503
64198    gdb_64199                CC1(C)OCC11CCO1       2.52119    1.406410    1.358560   2.3686   77.76 -0.2430  0.0717  0.3148  1110.5681  0.180626 -424.201205 -424.191905 -424.190961 -424.235447  34.860 -1971.236065 -1984.064231 -1995.919131 -1829.841344
64199    gdb_64200              CC1(C2(COC2)CO1)C       2.54483    1.339130    1.295120   0.5423   77.36 -0.2485  0.0583  0.3069  1132.1173  0.180921 -424.191682 -424.182493 -424.181549 -424.225824  34.510 -1965.260297 -1978.158117 -1990.013017 -1823.802825
64200    gdb_64201                CC1(O)CCC11CCC1       2.49200    1.362020    1.298710   1.3135   85.26 -0.2487  0.0733  0.3219  1164.4337  0.204911 -388.276426 -388.267082 -388.266137 -388.309876  36.893 -2154.771152 -2169.349441 -2182.389706 -1999.764506
64201    gdb_64202                CC1(O)CCC11CCO1       2.44783    1.490640    1.374410   2.4374   78.29 -0.2309  0.0672  0.2981  1090.8924  0.180828 -424.198803 -424.189584 -424.188640 -424.232538  35.368 -1969.728788 -1982.607783 -1994.462683 -1828.015921
64202    gdb_64203                CC1(O)CCC11COC1       2.47832    1.396560    1.305160   3.1742   77.74 -0.2374  0.0626  0.3000  1117.5867  0.181295 -424.194344 -424.185212 -424.184268 -424.228014  34.989 -1966.930726 -1979.864314 -1991.719214 -1825.177070
64203    gdb_64204                CC1(O)CNC11COC1       2.48354    1.425400    1.331860   1.3347   74.30 -0.2310  0.0662  0.2972  1088.1182  0.170052 -440.238256 -440.229355 -440.228411 -440.271553  34.211 -1845.881729 -1858.071092 -1869.332996 -1710.271387
64204    gdb_64205                CC1(O)COC11CCC1       2.38897    1.488350    1.370500   2.3034   78.12 -0.2378  0.0643  0.3021  1095.6668  0.181170 -424.202656 -424.193571 -424.192627 -424.236177  35.185 -1972.146580 -1985.109661 -1996.964561 -1830.299426
64205    gdb_64206                CC1(O)COC11COC1       2.51294    1.430460    1.337990   3.6316   70.83 -0.2448  0.0579  0.3027  1072.3682  0.157177 -460.119182 -460.110210 -460.109266 -460.152956  33.473 -1783.432661 -1794.688918 -1805.357826 -1654.859205
64206    gdb_64207                CC1(C)CCC1C1CC1       2.49151    1.176680    1.012800   0.0906   92.85 -0.2577  0.0831  0.3408  1360.8396  0.228544 -352.342916 -352.333112 -352.332168 -352.377230  38.409 -2332.827458 -2348.894826 -2363.121710 -2165.248042
64207    gdb_64208                CC1(C)CCC1C1CO1       2.75091    1.201700    1.093540   1.5996   85.37 -0.2629  0.0799  0.3428  1263.6761  0.204696 -388.266289 -388.256773 -388.255829 -388.300301  36.552 -2148.410093 -2162.880451 -2175.921343 -1993.756108
64208    gdb_64209                CC1(C)CCC1N1CC1       2.53716    1.250340    1.067650   0.9676   89.94 -0.2290  0.0818  0.3108  1293.7157  0.216510 -368.379208 -368.369511 -368.368567 -368.413478  37.481 -2206.996844 -2222.242175 -2235.876063 -2045.767191
64209    gdb_64210                CC1(C)COC1C1CC1       2.57969    1.190750    1.031870   1.7159   85.90 -0.2389  0.0760  0.3148  1314.5292  0.204701 -388.266733 -388.257067 -388.256122 -388.301411  36.669 -2148.688707 -2163.064939 -2176.105203 -1994.452643
64210    gdb_64211                CC1(C)COC1C1CN1       2.91902    1.221870    1.114330   2.0803   81.55 -0.2401  0.0692  0.3094  1229.0487  0.193867 -404.308496 -404.299049 -404.298104 -404.343065  35.456 -2026.291194 -2039.915670 -2052.362938 -1878.364105
64211    gdb_64212                CC1(C)COC1C1CO1       2.93565    1.295460    1.142260   1.6751   78.22 -0.2462  0.0704  0.3167  1181.1177  0.181124 -424.189023 -424.179834 -424.178889 -424.222743  34.672 -1963.591750 -1976.489570 -1988.343843 -1821.869470
64212    gdb_64213                CC1(C)OCC1C1CC1       2.65176    1.155910    1.014640   1.7734   85.37 -0.2379  0.0829  0.3209  1324.1016  0.204421 -388.269985 -388.260256 -388.259312 -388.304724  36.915 -2150.729367 -2165.066065 -2178.106957 -1996.531580
64213    gdb_64214                CC1(C)OCC1C1CO1       2.95984    1.202770    1.103180   2.7170   78.10 -0.2411  0.0775  0.3186  1218.6307  0.180685 -424.192179 -424.182818 -424.181874 -424.226428  34.997 -1965.572169 -1978.362057 -1990.216957 -1824.181841
64214    gdb_64215                CC1(C)OCC1N1CC1       2.71306    1.228900    1.070220   2.4286   82.66 -0.2374  0.0807  0.3181  1256.4345  0.192424 -404.305195 -404.295608 -404.294663 -404.339867  35.946 -2024.219787 -2037.756411 -2050.203680 -1876.357332
64215    gdb_64216                CC1(O)CCC1C1CC1       2.53915    1.203470    1.028520   1.3093   85.92 -0.2492  0.0764  0.3256  1305.7960  0.204764 -388.272420 -388.262804 -388.261860 -388.306693  37.352 -2152.257351 -2166.664958 -2179.705850 -1997.767145
64216    gdb_64217                CC1(O)CCC1C1CO1       2.78627    1.221050    1.104970   0.6521   78.27 -0.2528  0.0780  0.3308  1210.7502  0.181055 -424.195919 -424.186661 -424.185716 -424.229683  35.443 -1967.919052 -1980.773574 -1992.627847 -1826.224382
64217    gdb_64218                CC1(O)CCC1N1CC1       2.58203    1.280470    1.084690   0.4676   82.97 -0.2291  0.0790  0.3080  1239.0239  0.192911 -404.308653 -404.299202 -404.298258 -404.342740  36.365 -2026.389713 -2040.011679 -2052.459575 -1878.160165
64218    gdb_64219                CC1(O)COC1C1CC1       2.62584    1.210860    1.040410   2.3135   79.10 -0.2413  0.0657  0.3070  1264.3838  0.180904 -424.194127 -424.184683 -424.183738 -424.228542  35.637 -1966.794556 -1979.532361 -1991.386634 -1825.508395
64219    gdb_64220                CC1(O)COC1C1CN1       2.94672    1.228770    1.121340   2.2244   74.66 -0.2416  0.0607  0.3023  1182.0206  0.170122 -440.235582 -440.226401 -440.225457 -440.269593  34.404 -1844.203770 -1856.217430 -1867.479334 -1709.041469
64220    gdb_64221                CC1(O)COC1C1CO1       2.92569    1.290020    1.143470   1.4903   71.41 -0.2513  0.0626  0.3138  1142.6476  0.157096 -460.115991 -460.106864 -460.105920 -460.150740  33.670 -1781.430280 -1792.589273 -1803.258181 -1653.468645
64221    gdb_64222                 CC1(C)CCC1CC#C       2.96163    0.964390    0.890600   0.8307   91.68 -0.2538  0.0576  0.3114  1449.7748  0.203582 -351.122849 -351.112703 -351.111759 -351.157557  38.974 -2195.076055 -2209.151710 -2222.192602 -2041.114840
64222    gdb_64223                 CC1(C)CCC1CC#N       2.96549    0.965520    0.891160   4.2482   86.51 -0.2959  0.0380  0.3339  1419.9277  0.193449 -367.232089 -367.222335 -367.221390 -367.266612  36.820 -2115.020967 -2128.453425 -2140.900693 -1967.321036
64223    gdb_64224                 CC1(CCN1CC#N)C       2.99572    1.018540    0.943380   4.6650   83.59 -0.2307  0.0278  0.2584  1353.6913  0.181236 -383.267479 -383.257760 -383.256816 -383.302061  36.130 -1988.624339 -2001.189579 -2013.044479 -1847.338805
64224    gdb_64225                 CC1(C)COC1CC#C       3.12338    0.974280    0.908420   2.3163   84.86 -0.2433  0.0544  0.2976  1403.4409  0.179490 -387.044662 -387.034559 -387.033614 -387.080017  37.346 -2009.679776 -2022.004680 -2033.858953 -1869.239497
64225    gdb_64226                 CC1(C)COC1CC#N       3.13562    0.974510    0.908280   5.6533   79.66 -0.2619  0.0335  0.2954  1374.6106  0.169299 -403.152944 -403.143217 -403.142273 -403.188185  35.220 -1929.023534 -1940.695202 -1951.957106 -1794.889093
64226    gdb_64227                 CC1(C)OCC1CC#C       3.19040    0.960100    0.895620   1.3715   84.18 -0.2434  0.0502  0.2935  1407.0125  0.179457 -387.049227 -387.039115 -387.038171 -387.084544  37.463 -2012.544355 -2024.863611 -2036.718511 -1872.080230
64227    gdb_64228                 CC1(C)OCC1CC#N       3.18968    0.959190    0.895010   3.5090   79.13 -0.2561  0.0292  0.2853  1379.0991  0.169212 -403.157282 -403.147546 -403.146602 -403.192425  35.363 -1931.745668 -1943.411688 -1954.673592 -1797.549731
64228    gdb_64229                 CC1(O)CCC1CC#C       3.03259    0.973420    0.894190   1.8865   84.59 -0.2499  0.0562  0.3061  1400.3208  0.179815 -387.052070 -387.042126 -387.041182 -387.086671  37.912 -2014.328363 -2026.753041 -2038.607941 -1873.414942
64229    gdb_64230                 CC1(O)CCC1CC#N       3.03361    0.974760    0.894870   5.1187   79.49 -0.2693  0.0373  0.3066  1370.5735  0.169641 -403.161200 -403.151639 -403.150695 -403.195630  35.768 -1934.204249 -1945.980083 -1957.241987 -1799.560898
64230    gdb_64231                 CC1(O)CNC1CC#N       3.13925    0.982820    0.908090   5.0885   76.39 -0.2426  0.0367  0.2794  1341.3943  0.158484 -419.201743 -419.192321 -419.191377 -419.236103  34.904 -1811.041175 -1822.015052 -1832.683960 -1682.731272
64231    gdb_64232                 CC1(O)COC1CC#C       3.19614    0.981690    0.910880   2.9712   77.91 -0.2453  0.0522  0.2975  1355.2097  0.155742 -422.971646 -422.961817 -422.960873 -423.006478  36.290 -1827.528346 -1838.247455 -1848.916363 -1699.874818
64232    gdb_64233                 CC1(O)COC1CC#N       3.20713    0.981840    0.911030   6.3900   72.79 -0.2644  0.0320  0.2964  1326.2737  0.145539 -439.079649 -439.070204 -439.069260 -439.114309  34.162 -1746.697029 -1756.767921 -1766.843833 -1625.312943
64233    gdb_64234                 CC1(C)CCC1CC=O       2.92193    0.922110    0.857700   2.8405   86.85 -0.2455 -0.0181  0.2275  1480.6226  0.203390 -388.300861 -388.290668 -388.289724 -388.336486  37.769 -2170.104335 -2184.149869 -2197.190761 -2016.462521
64234    gdb_64235                 CC1(C)CCC1NC=O       2.47318    1.110530    1.013810   3.6075   84.06 -0.2451  0.0308  0.2759  1328.5460  0.193318 -404.377403 -404.367465 -404.366521 -404.412795  36.986 -2069.530957 -2082.847326 -2095.295222 -1922.120308
64235    gdb_64236                 CC1(C)CCC1OC=O       2.72130    1.027880    0.921930   3.9445   80.54 -0.2760  0.0096  0.2856  1377.3757  0.180266 -424.250526 -424.240700 -424.239755 -424.285710  35.985 -2002.185436 -2014.683533 -2026.537805 -1861.381829
64236    gdb_64237                 CC1(C)COC1CC=O       3.00340    0.924820    0.860880   3.7411   79.78 -0.2453 -0.0207  0.2245  1448.2852  0.179554 -424.223189 -424.213080 -424.212136 -424.259306  36.117 -1985.031223 -1997.351734 -2009.206634 -1844.813082
64237    gdb_64238                 CC1(C)OCC1CC=O       3.02584    0.903220    0.845010   1.4232   79.46 -0.2510 -0.0266  0.2244  1460.1780  0.179253 -424.225991 -424.215844 -424.214900 -424.262058  36.316 -1986.789503 -1999.086169 -2010.941069 -1846.539986
64238    gdb_64239                 CC1(C)OCC1NC=O       2.61507    1.091160    1.013620   2.7535   76.70 -0.2510  0.0212  0.2721  1292.9349  0.169152 -440.302432 -440.292605 -440.291661 -440.338114  35.486 -1886.152747 -1897.761036 -1909.022940 -1752.039013
64239    gdb_64240                 CC1(C)OCC1OC=N       2.85521    1.043970    0.941670   3.0551   77.84 -0.2528  0.0169  0.2698  1343.8530  0.168270 -440.270936 -440.261010 -440.260065 -440.306832  35.486 -1866.388724 -1877.934889 -1889.196166 -1732.409277
64240    gdb_64241                 CC1(C)OCC1OC=O       2.92185    1.011930    0.921910   2.7765   73.30 -0.2593 -0.0008  0.2586  1339.2617  0.156042 -460.174136 -460.164409 -460.163465 -460.209600  34.497 -1817.916791 -1828.699278 -1839.368186 -1690.403824
64241    gdb_64242                 CC1(O)CCC1CC=O       2.97906    0.925900    0.857660   3.2571   79.88 -0.2456 -0.0179  0.2277  1434.5071  0.179728 -424.230341 -424.220400 -424.219456 -424.265664  36.664 -1989.519167 -2001.945100 -2013.800000 -1848.802784
64242    gdb_64243                 CC1(O)CCC1NC=O       2.58906    1.088640    1.007740   4.9442   77.44 -0.2477  0.0317  0.2794  1298.4186  0.169548 -440.304752 -440.295091 -440.294147 -440.339542  35.912 -1887.608568 -1899.321023 -1910.582927 -1752.935096
64243    gdb_64244                 CC1(O)CCC1OC=N       2.70601    1.103680    0.967880   3.1309   77.92 -0.2516  0.0259  0.2776  1311.6020  0.168767 -440.275984 -440.266153 -440.265209 -440.311398  35.904 -1869.556389 -1881.162168 -1892.424072 -1735.274483
64244    gdb_64245                 CC1(O)CCC1OC=O       2.77158    1.050980    0.936440   4.2043   73.51 -0.2702  0.0098  0.2800  1320.2628  0.156614 -460.179322 -460.169750 -460.168805 -460.214245  34.877 -1821.171053 -1832.050804 -1842.719084 -1693.318604
64245    gdb_64246                 CC1(O)COC1CC=O       3.07708    0.928510    0.858730   4.6426   72.87 -0.2463 -0.0215  0.2248  1403.3112  0.155764 -460.150101 -460.140246 -460.139302 -460.185796  35.073 -1802.834612 -1813.536778 -1824.205686 -1675.466600
64246    gdb_64247              CC1(CC2(CC2)CO1)C       3.06952    1.199810    1.144420   1.4282   85.56 -0.2367  0.0831  0.3198  1236.6931  0.205038 -388.295675 -388.286332 -388.285388 -388.329688  36.524 -2166.850073 -2181.428989 -2194.469882 -2012.196715
64247    gdb_64248              CC1(C)CC2(CN2)CO1       3.14341    1.208820    1.160640   2.2437   81.81 -0.2427  0.0742  0.3170  1204.4251  0.193844 -404.337507 -404.328324 -404.327380 -404.371264  35.638 -2044.495858 -2058.285996 -2070.733892 -1896.059232
64248    gdb_64249              CC1(C)CC2(CO2)CO1       3.19110    1.218320    1.168670   1.6381   78.30 -0.2473  0.0803  0.3276  1181.5190  0.180990 -424.221647 -424.212584 -424.211640 -424.255162  34.964 -1984.063604 -1997.040490 -2008.895390 -1842.212684
64249    gdb_64250              CC1(CCC2(C1)CC2)C       2.95457    1.149740    1.111760   0.1563   92.13 -0.2582  0.0776  0.3358  1298.6594  0.229205 -352.369747 -352.360256 -352.359312 -352.403804  37.953 -2349.664152 -2365.927931 -2380.154815 -2181.923467
64250    gdb_64251              CC1(CCC2(O1)CC2)C       2.91560    1.244080    1.179990   1.3296   85.80 -0.2214  0.0808  0.3021  1222.3091  0.204792 -388.299510 -388.290237 -388.289293 -388.333440  36.744 -2169.256570 -2183.879412 -2196.920304 -2014.551129
64251    gdb_64252              CC1(C)CCC2(CO2)C1       3.02141    1.191570    1.134670   1.7112   85.00 -0.2545  0.0762  0.3307  1237.3698  0.205243 -388.297096 -388.287896 -388.286952 -388.330622  36.347 -2167.741763 -2182.410414 -2195.451306 -2012.782808
64252    gdb_64253              CC1(CC2(CC2)OC1)C       3.16676    1.151480    1.132510   1.3829   85.54 -0.2264  0.0807  0.3071  1256.1495  0.205190 -388.292114 -388.282901 -388.281957 -388.326308  36.402 -2164.615513 -2179.276006 -2192.316898 -2010.075734
64253    gdb_64254              CC1(OCC2(O1)CC2)C       3.06424    1.282850    1.225570   0.7087   78.80 -0.2373  0.0875  0.3248  1160.9768  0.180482 -424.226926 -424.217758 -424.216814 -424.260956  35.327 -1987.376224 -2000.287221 -2012.142121 -1845.848471
64254    gdb_64255              CC1(O)CCC2(CC2)C1       3.00831    1.153860    1.113800   1.3731   84.89 -0.2566  0.0710  0.3276  1251.0883  0.205528 -388.297773 -388.288505 -388.287561 -388.331756  36.856 -2168.166587 -2182.792567 -2195.833459 -2013.494403
64255    gdb_64256              CC1(O)CCC2(CO2)C1       3.20234    1.149020    1.105250   1.9639   78.16 -0.2542  0.0640  0.3182  1219.9975  0.181528 -424.226707 -424.217766 -424.216821 -424.260432  35.205 -1987.238799 -2000.292242 -2012.146514 -1845.519657
64256    gdb_64257              CC1(O)COC2(CC2)C1       3.24290    1.157630    1.131070   1.1955   78.41 -0.2303  0.0683  0.2986  1210.3372  0.181559 -424.218598 -424.209639 -424.208694 -424.252462  35.280 -1982.150329 -1995.192476 -2007.046748 -1840.518410
64257    gdb_64258                CC1(C)CCC2CC1C2       2.45349    1.498570    1.434600   0.0809   90.98 -0.2735  0.0759  0.3494  1126.3032  0.231490 -352.365470 -352.356944 -352.356000 -352.397620  35.861 -2346.980296 -2363.849621 -2378.076505 -2178.042951
64258    gdb_64259                CC1(C)CCC2CC1O2       2.51940    1.544090    1.484270   1.6132   83.74 -0.2337  0.0776  0.3113  1073.2168  0.207346 -388.294930 -388.286570 -388.285626 -388.326987  34.501 -2166.382579 -2181.578337 -2194.619229 -2010.501813
64259    gdb_64260                CC1(C)COC2CC1C2       2.52792    1.539980    1.488250   1.3993   84.08 -0.2332  0.0788  0.3121  1070.7881  0.207415 -388.282869 -388.274593 -388.273649 -388.314821  34.424 -2158.814193 -2174.062661 -2187.103553 -2002.867538
64260    gdb_64261                CC1(C)COC2CN1C2       2.57535    1.598530    1.536060   0.3566   80.95 -0.2086  0.0774  0.2859  1032.5330  0.195387 -404.310641 -404.302448 -404.301504 -404.342570  33.787 -2027.637201 -2042.048573 -2054.496469 -1878.053488
64261    gdb_64262                CC1(C)OCC2CC1C2       2.54431    1.562310    1.515430   1.2224   84.52 -0.2410  0.0794  0.3205  1063.0882  0.206854 -388.291057 -388.282601 -388.281657 -388.323327  34.667 -2163.952236 -2179.087753 -2192.128645 -2008.205130
64262    gdb_64263                CC1(C)OCC2CC1O2       2.60846    1.609790    1.567540   1.1617   77.29 -0.2317  0.0845  0.3162  1011.3634  0.182760 -424.217928 -424.209690 -424.208746 -424.249974  33.274 -1981.729898 -1995.224479 -2007.079379 -1838.957168
64263    gdb_64264                CC1(O)CCC2CC1C2       2.50583    1.520280    1.445420   1.3014   84.01 -0.2551  0.0736  0.3287  1079.8277  0.207714 -388.295190 -388.286834 -388.285889 -388.327288  34.815 -2166.545731 -2181.743999 -2194.784264 -2010.690693
64264    gdb_64265                CC1(O)CCC2CC1O2       2.57041    1.567410    1.496590   1.7651   76.77 -0.2376  0.0733  0.3109  1027.0588  0.183433 -424.223386 -424.215134 -424.214190 -424.255481  33.544 -1985.154842 -1998.640638 -2010.495538 -1842.412860
64265    gdb_64266                CC1(O)COC2CC1C2       2.59761    1.572130    1.506390   1.7439   77.22 -0.2327  0.0658  0.2985  1023.1054  0.183462 -424.212664 -424.204553 -424.203609 -424.244512  33.428 -1978.426690 -1992.000965 -2003.855865 -1835.529713
64266    gdb_64267                CC1(C)CC2CC2CO1       2.77219    1.408820    1.275100   1.2584   84.42 -0.2411  0.0786  0.3197  1144.0383  0.206663 -388.294171 -388.285418 -388.284474 -388.326907  35.498 -2165.906299 -2180.855446 -2193.896338 -2010.451612
64267    gdb_64268                CC1(C)CC2NC2CO1       2.75963    1.446940    1.310480   1.8889   81.33 -0.2365  0.0680  0.3045  1107.7760  0.195394 -404.336135 -404.327596 -404.326652 -404.368418  34.679 -2043.634916 -2057.829169 -2070.277065 -1894.273341
64268    gdb_64269                CC1(C)CC2OC2CO1       2.77438    1.468710    1.327950   1.0199   77.42 -0.2473  0.0816  0.3289  1081.5617  0.182434 -424.221627 -424.213149 -424.212205 -424.253905  33.991 -1984.051054 -1997.395032 -2009.249933 -1841.423905
64269    gdb_64270                CC1(C)CCC2CC2C1       2.67276    1.345830    1.207850   0.1392   91.09 -0.2575  0.0743  0.3318  1212.0806  0.230770 -352.370282 -352.361318 -352.360374 -352.403023  36.935 -2349.999870 -2366.594345 -2380.821229 -2181.433382
64270    gdb_64271                CC1(C)CCC2CC2O1       2.71400    1.434810    1.279490   1.3206   84.69 -0.2335  0.0775  0.3110  1141.0338  0.206040 -388.294477 -388.285590 -388.284646 -388.327231  35.890 -2166.098317 -2180.963378 -2194.004270 -2010.654925
64271    gdb_64272                CC1(C)CCC2CN2C1       2.70831    1.385940    1.238730   1.4014   87.91 -0.2129  0.0730  0.2859  1174.5434  0.218785 -368.403525 -368.394620 -368.393675 -368.436295  36.129 -2222.255980 -2237.998298 -2251.631559 -2060.085064
64272    gdb_64273                CC1(C)CCC2OC2C1       2.71338    1.375560    1.232150   1.7362   84.02 -0.2568  0.0752  0.3320  1160.3092  0.206653 -388.301342 -388.292619 -388.291675 -388.333986  35.310 -2170.406166 -2185.374139 -2198.415031 -2014.893748
64273    gdb_64274                CC1(C)CN2CC2CO1       2.81209    1.447250    1.305220   0.4985   81.24 -0.2176  0.0819  0.2995  1108.7560  0.194805 -404.326489 -404.317844 -404.316899 -404.359191  34.596 -2037.581964 -2051.709701 -2064.156970 -1888.483315
64274    gdb_64275                CC1(C)COC2CC2C1       2.77126    1.391080    1.256080   1.2515   83.95 -0.2236  0.0735  0.2971  1150.8342  0.206336 -388.286242 -388.277387 -388.276442 -388.319000  35.679 -2160.930780 -2175.815921 -2188.856186 -2005.489899
64275    gdb_64276                CC1(C)COC2CC2O1       2.81517    1.479310    1.327770   0.4652   77.64 -0.2264  0.0793  0.3056  1082.6744  0.181707 -424.208048 -424.199346 -424.198402 -424.240689  34.545 -1975.530109 -1988.733526 -2000.588426 -1833.130747
64276    gdb_64277                CC1(C)OCC2CC2O1       2.82667    1.504730    1.353320   1.6267   77.66 -0.2407  0.0825  0.3231  1072.9757  0.182088 -424.222463 -424.213897 -424.212952 -424.254966  34.266 -1984.575651 -1997.864409 -2009.718682 -1842.089693
64277    gdb_64278                CC1(O)CCC2CC2C1       2.76030    1.374180    1.220810   1.2186   84.32 -0.2534  0.0643  0.3177  1163.8515  0.206864 -388.300858 -388.292034 -388.291090 -388.333615  35.938 -2170.102452 -2185.007046 -2198.047938 -2014.660943
64278    gdb_64279                CC1(O)CCC2CN2C1       2.79048    1.414780    1.251590   2.6818   81.22 -0.2125  0.0600  0.2725  1127.0206  0.195058 -404.333207 -404.324542 -404.323598 -404.365873  35.013 -2041.797569 -2055.912757 -2068.360653 -1892.676331
64279    gdb_64280                CC1(O)CCC2OC2C1       2.80649    1.406860    1.248330   1.8892   77.24 -0.2558  0.0626  0.3185  1110.5174  0.182885 -424.232560 -424.224035 -424.223091 -424.265070  34.239 -1990.911609 -2004.226095 -2016.080995 -1848.430043
64280    gdb_64281                CC1(O)CCN2CC2C1       2.87126    1.378830    1.239180   2.3527   81.20 -0.2155  0.0595  0.2750  1134.2065  0.194976 -404.334118 -404.325415 -404.324470 -404.366825  35.091 -2042.369230 -2056.460572 -2068.907841 -1893.273719
64281    gdb_64282                CC1(O)COC2CC2C1       2.88517    1.427790    1.269590   1.6009   76.82 -0.2330  0.0762  0.3092  1098.5518  0.182987 -424.217302 -424.208817 -424.207873 -424.249719  34.313 -1981.337077 -1994.676663 -2006.531564 -1838.797153
64282    gdb_64283                CC1(C)CCC2CCC12       2.51108    1.430640    1.228770   0.0732   91.30 -0.2740  0.0783  0.3523  1198.5129  0.230500 -352.367022 -352.358070 -352.357126 -352.400320  36.433 -2347.954190 -2364.556196 -2378.783080 -2179.737225
64283    gdb_64284                CC1(C)CCC2COC12       2.49046    1.607350    1.305080   1.6611   84.02 -0.2413  0.0764  0.3177  1109.7151  0.206724 -388.299286 -388.290518 -388.289574 -388.332097  34.798 -2169.116008 -2184.055742 -2197.096634 -2013.708384
64284    gdb_64285                CC1(C)CCC2OCC12       2.53548    1.550000    1.278050   1.7558   83.84 -0.2409  0.0751  0.3160  1120.3063  0.206827 -388.297152 -388.288484 -388.287540 -388.329836  34.720 -2167.776904 -2182.779389 -2195.820281 -2012.289586
64285    gdb_64286                CC1(C)COC2CCC12       2.55430    1.561700    1.284770   1.4377   83.96 -0.2391  0.0757  0.3147  1120.7050  0.206480 -388.295246 -388.286454 -388.285510 -388.328283  34.973 -2166.580872 -2181.505546 -2194.546438 -2011.315065
64286    gdb_64287                CC1(C)COC2COC12       2.57044    1.650600    1.337770   0.7684   76.99 -0.2465  0.0766  0.3231  1058.5472  0.182939 -424.220666 -424.212218 -424.211273 -424.253190  33.159 -1983.448017 -1996.810822 -2008.665094 -1840.975237
64287    gdb_64288                CC1(C)OCC2CCC12       2.60811    1.548640    1.295220   1.3757   84.28 -0.2426  0.0739  0.3165  1119.9093  0.206492 -388.298404 -388.289602 -388.288658 -388.331498  34.994 -2168.562545 -2183.480944 -2196.521836 -2013.332506
64288    gdb_64289                CC1(C)OCC2COC12       2.58083    1.662820    1.355210   2.0257   77.27 -0.2450  0.0786  0.3235  1054.0932  0.182789 -424.223776 -424.215297 -424.214353 -424.256374  33.203 -1985.399570 -1998.742922 -2010.597822 -1842.973225
64289    gdb_64290                CC1(C)OCC2OCC12       2.67853    1.574460    1.319330   2.2222   77.15 -0.2434  0.0723  0.3157  1069.1935  0.182818 -424.221457 -424.213026 -424.212082 -424.254040  33.179 -1983.944377 -1997.317849 -2009.172749 -1841.508619
64290    gdb_64291                CC1(O)CCC2CCC12       2.55577    1.447630    1.235400   1.2589   84.16 -0.2553  0.0732  0.3285  1151.5183  0.206746 -388.295776 -388.287035 -388.286091 -388.328963  35.360 -2166.913451 -2181.870128 -2194.911020 -2011.741771
64291    gdb_64292                CC1(O)CCC2COC12       2.54789    1.641360    1.325040   1.7673   77.00 -0.2447  0.0689  0.3135  1059.4909  0.183000 -424.228222 -424.219686 -424.218742 -424.260786  33.739 -1988.189475 -2001.497059 -2013.351959 -1845.741795
64292    gdb_64293                CC1(O)CCC2OCC12       2.59630    1.585500    1.299400   2.0056   76.97 -0.2425  0.0655  0.3080  1068.5538  0.183099 -424.227363 -424.218946 -424.218002 -424.259781  33.614 -1987.650445 -2001.032702 -2012.887602 -1845.111148
64293    gdb_64294                CC1(O)COC2CCC12       2.62326    1.571980    1.297690   1.7832   77.11 -0.2389  0.0658  0.3047  1076.5315  0.182592 -424.222213 -424.213578 -424.212634 -424.255177  33.933 -1984.418774 -1997.664234 -2009.519134 -1842.222097
64294    gdb_64295                CC1(O)COC2COC12       2.62668    1.667960    1.353590   1.0882   70.02 -0.2480  0.0673  0.3154  1013.7989  0.158776 -460.146567 -460.138159 -460.137215 -460.179212  32.281 -1800.616995 -1812.227167 -1822.896075 -1671.335081
64295    gdb_64296                CC1(CCC=C1C#C)C       2.27751    1.493200    1.133710   0.6582   93.35 -0.2238 -0.0143  0.2094  1187.9224  0.181081 -349.952766 -349.943280 -349.942336 -349.986418  36.773 -2088.690062 -2101.402767 -2113.257667 -1947.437158
64296    gdb_64297                CC1(CCC=C1C#N)C       2.26563    1.505890    1.138470   4.3954   86.87 -0.2584 -0.0382  0.2202  1162.8087  0.170961 -366.059185 -366.050073 -366.049129 -366.092714  34.559 -2006.864771 -2018.922984 -2030.184888 -1871.912058
64297    gdb_64298              CC1(C(=CCO1)C#C)C       2.38614    1.502860    1.159560   1.0533   86.60 -0.2285 -0.0241  0.2044  1137.9171  0.156417 -385.876856 -385.867407 -385.866462 -385.910948  35.512 -1904.722621 -1915.680811 -1926.349091 -1776.860759
64298    gdb_64299              CC1(C(=CCO1)C#N)C       2.37502    1.513460    1.163590   3.0938   80.39 -0.2540 -0.0491  0.2048  1113.5253  0.146219 -401.981547 -401.972464 -401.971519 -402.015562  33.325 -1821.812994 -1832.111672 -1842.186956 -1700.280189
64299    gdb_64300                CC1(O)CCC=C1C#C       2.34460    1.518340    1.148130   1.1778   86.42 -0.2324 -0.0208  0.2116  1140.1678  0.157449 -385.881591 -385.872355 -385.871411 -385.915133  35.552 -1907.693876 -1918.785725 -1929.454633 -1779.486885
64300    gdb_64301                CC1(O)CCC=C1C#N       2.32331    1.530790    1.149700   3.8640   80.00 -0.2660 -0.0432  0.2228  1117.6707  0.147249 -401.987197 -401.978316 -401.977372 -402.020661  33.381 -1825.358420 -1835.783855 -1845.859767 -1703.479857
64301    gdb_64302                CC1(CCC=C1C=O)C       2.28418    1.522200    1.152770   3.2413   86.51 -0.2465 -0.0535  0.1930  1164.3742  0.181645 -387.130999 -387.121725 -387.120781 -387.164651  35.243 -2063.857021 -2076.702130 -2088.557030 -1922.348094
64302    gdb_64303                CC1(CNC=C1C=O)C       2.31721    1.542320    1.164680   5.2233   85.41 -0.2073 -0.0280  0.1793  1133.7279  0.170759 -403.184471 -403.175299 -403.174355 -403.217975  34.781 -1948.807011 -1960.826946 -1972.088850 -1813.582586
64303    gdb_64304              CC1(C(=CCO1)C=O)C       2.37575    1.548110    1.183210   2.8121   79.96 -0.2452 -0.0647  0.1805  1111.1823  0.157007 -423.054677 -423.045470 -423.044525 -423.088581  33.981 -1879.631046 -1890.740465 -1901.408746 -1751.395189
64304    gdb_64305                CC1(O)CCC=C1C=O       2.38357    1.562670    1.183550   3.4568   79.53 -0.2535 -0.0648  0.1888  1106.7049  0.158385 -423.062316 -423.053523 -423.052579 -423.095450  33.637 -1884.424587 -1895.793795 -1906.462703 -1755.705549
64305    gdb_64306                CC1(O)CNC=C1C=O       2.41928    1.589580    1.198930   5.0973   78.57 -0.2157 -0.0386  0.1771  1074.2181  0.147505 -439.116232 -439.107514 -439.106570 -439.149357  33.145 -1769.653191 -1780.180282 -1790.256194 -1647.305879
64306    gdb_64307                CC1(CCC=CC1=O)C       2.22014    1.696560    1.233250   3.4186   84.62 -0.2336 -0.0468  0.1868  1113.5777  0.182652 -387.140518 -387.131559 -387.130614 -387.173634  34.859 -2069.830279 -2082.873053 -2094.727326 -1927.985007
64307    gdb_64308                CC1(CNC=CC1=O)C       2.26871    1.734760    1.260550   5.0291   82.23 -0.2157 -0.0259  0.1898  1076.5406  0.171694 -403.195926 -403.187029 -403.186084 -403.228819  34.502 -1955.995126 -1968.187626 -1979.448903 -1820.387294
64308    gdb_64309              CC1(C(=O)C=CCN1)C       2.22825    1.753280    1.262510   2.9568   81.16 -0.2125 -0.0499  0.1626  1080.1500  0.171165 -403.178798 -403.169914 -403.168970 -403.211884  34.403 -1945.247152 -1957.447810 -1968.709714 -1809.760429
64309    gdb_64310              CC1(C(=O)C=CCO1)C       2.23861    1.798990    1.284190   3.0542   78.03 -0.2317 -0.0550  0.1768  1055.0280  0.158077 -423.059323 -423.050531 -423.049586 -423.092354  33.621 -1882.546453 -1893.916288 -1904.584569 -1753.762781
64310    gdb_64311                CC1(O)CCC=CC1=O       2.27835    1.728660    1.262610   3.6238   77.64 -0.2487 -0.0590  0.1897  1059.1107  0.159350 -423.072631 -423.064191 -423.063247 -423.105133  33.212 -1890.897343 -1902.488061 -1913.156969 -1761.781718
64311    gdb_64312                CC1(O)CNC=CC1=O       2.33084    1.772800    1.262380   4.3311   76.04 -0.2154 -0.0296  0.1858  1036.4093  0.148072 -439.122947 -439.114266 -439.113322 -439.155785  33.369 -1773.866914 -1784.417223 -1794.493135 -1651.339507
64312    gdb_64313                CC1(CCC=CC=C1)C       2.49311    1.423650    1.144330   0.5465   94.76 -0.2108 -0.0187  0.1921  1208.8530  0.206920 -351.178125 -351.169078 -351.168134 -351.211560  36.092 -2229.762243 -2244.527529 -2257.568422 -2075.002208
64313    gdb_64314                CC1(C=CC=CCO1)C       2.56896    1.523890    1.218820   1.0230   87.81 -0.2164 -0.0240  0.1925  1130.3589  0.182343 -387.098837 -387.090045 -387.089100 -387.131883  34.819 -2043.675076 -2056.822645 -2068.676917 -1901.785879
64314    gdb_64315                CC1(O)CCC=CC=C1       2.53850    1.465310    1.225550   1.1828   85.69 -0.2213 -0.0186  0.2026  1125.2470  0.182885 -387.099910 -387.091151 -387.090207 -387.132753  35.117 -2044.348393 -2057.516670 -2069.371570 -1902.331812
64315    gdb_64316                 CC1(CCC=CCC1)C       2.40326    1.358750    1.113250   0.2189   93.33 -0.2334  0.0254  0.2588  1263.4470  0.230180 -352.378213 -352.368741 -352.367797 -352.411917  37.907 -2354.976644 -2371.252345 -2385.479229 -2187.014447
64316    gdb_64317                 CC1(CCC=CCO1)C       2.41858    1.495680    1.186000   1.1743   87.06 -0.2355  0.0280  0.2636  1178.4392  0.205858 -388.300553 -388.291378 -388.290434 -388.333665  36.512 -2169.911062 -2184.595400 -2197.636292 -2014.692318
64317    gdb_64318                 CC1(CCN=COC1)C       2.53967    1.435920    1.177960   2.2085   82.62 -0.2399  0.0193  0.2592  1163.1441  0.194768 -404.362531 -404.353364 -404.352420 -404.396139  35.364 -2060.198643 -2073.998821 -2086.446717 -1911.668518
64318    gdb_64319                 CC1(OCC=CCO1)C       2.49172    1.594540    1.254650   1.9432   80.20 -0.2421  0.0214  0.2635  1105.2627  0.181638 -424.228399 -424.219493 -424.218549 -424.261225  35.041 -1988.300545 -2001.375950 -2013.230850 -1846.017271
64319    gdb_64320                 CC1(O)CCC=CCC1       2.50667    1.395920    1.136330   1.3457   86.48 -0.2302  0.0270  0.2572  1205.4967  0.206543 -388.310719 -388.301528 -388.300584 -388.343831  36.800 -2176.290318 -2190.964616 -2204.005508 -2021.071575
64320    gdb_64321                 CC1(O)CCN=COC1       2.67603    1.467640    1.197120   1.5237   75.37 -0.2507  0.0043  0.2550  1108.3385  0.171316 -440.293160 -440.284377 -440.283433 -440.326143  34.061 -1880.334484 -1892.597892 -1903.859796 -1744.527103
64321    gdb_64322               CC1(C)CC(=N)OCO1       2.65934    1.408640    1.178960   2.2543   76.29 -0.2590  0.0177  0.2767  1136.7336  0.170864 -440.309464 -440.300604 -440.299660 -440.342671  34.121 -1890.565390 -1902.780480 -1914.042385 -1754.898572
64322    gdb_64323               CC1(CC(=O)CCO1)C       2.47904    1.420290    1.171190   1.8676   78.69 -0.2393 -0.0150  0.2243  1157.9519  0.181749 -424.265156 -424.256093 -424.255149 -424.298504  35.180 -2011.365893 -2024.342779 -2036.197679 -1869.410179
64323    gdb_64324               CC1(CC(=O)OCO1)C       2.68111    1.394650    1.165600   3.8459   71.28 -0.2639  0.0092  0.2732  1125.0505  0.158427 -460.210454 -460.201651 -460.200707 -460.243807  33.333 -1840.706663 -1852.068968 -1862.737876 -1711.869025
64324    gdb_64325               CC1(C)CCCC(=N)O1       2.33098    1.486420    1.166870   3.3080   83.52 -0.2498  0.0271  0.2769  1180.9414  0.194512 -404.388305 -404.379132 -404.378187 -404.421846  35.843 -2076.372060 -2090.168473 -2102.615742 -1927.799892
64325    gdb_64326               CC1(CCCC(=O)C1)C       2.34317    1.392660    1.127630   2.9764   85.19 -0.2325 -0.0088  0.2237  1218.8849  0.205852 -388.342983 -388.333689 -388.332745 -388.376480  36.560 -2196.536269 -2211.145933 -2224.186825 -2041.559116
64326    gdb_64327               CC1(CCCC(=O)N1)C       2.36715    1.387720    1.105940   3.9904   82.82 -0.2325  0.0370  0.2695  1217.9104  0.195244 -404.414555 -404.405406 -404.404461 -404.448133  35.883 -2092.844171 -2106.655645 -2119.102913 -1944.295221
64327    gdb_64328               CC1(CCCC(=O)O1)C       2.35027    1.457200    1.145970   4.4529   78.83 -0.2530  0.0193  0.2723  1176.6677  0.182139 -424.289843 -424.280728 -424.279783 -424.323609  35.036 -2026.857208 -2039.801463 -2051.655736 -1885.163793
64328    gdb_64329               CC1(CCNC(=O)C1)C       2.46308    1.369110    1.110490   3.8529   82.09 -0.2333  0.0345  0.2678  1207.0147  0.195427 -404.410931 -404.401786 -404.400842 -404.444304  35.768 -2090.570079 -2104.384062 -2116.831958 -1941.892489
64329    gdb_64330               CC1(CCNC(=O)N1)C       2.46760    1.415080    1.133810   4.2650   79.10 -0.2336  0.0602  0.2937  1176.9928  0.184097 -420.474399 -420.465218 -420.464274 -420.508073  35.563 -1981.792649 -1994.694861 -2006.549761 -1839.681313
64330    gdb_64331               CC1(CCNC(=O)O1)C       2.45247    1.499820    1.184280   5.1567   75.35 -0.2475  0.0606  0.3080  1130.0850  0.171384 -440.352073 -440.343063 -440.342118 -440.385541  34.398 -1917.302921 -1929.423885 -1940.685162 -1781.799883
64331    gdb_64332               CC1(C)CCOC(=N)C1       2.50290    1.380730    1.133890   3.2035   83.38 -0.2527  0.0245  0.2773  1196.9718  0.194861 -404.381324 -404.372200 -404.371255 -404.414702  35.600 -2071.991420 -2085.818581 -2098.265849 -1923.316968
64332    gdb_64333               CC1(C)CCOC(=N)O1       2.50072    1.490270    1.191070   4.7883   76.99 -0.2390  0.0507  0.2897  1131.6644  0.170480 -440.314345 -440.305296 -440.304352 -440.348294  34.294 -1893.628262 -1905.724753 -1916.986657 -1758.427055
64333    gdb_64334               CC1(CCOC(=O)C1)C       2.52137    1.365510    1.120480   4.5435   78.25 -0.2557  0.0158  0.2715  1186.0070  0.182519 -424.282531 -424.273496 -424.272552 -424.316004  34.779 -2022.268862 -2035.263318 -2047.118218 -1880.391587
64334    gdb_64335               CC1(CCOC(=O)N1)C       2.54571    1.396230    1.135000   5.3684   75.59 -0.2475  0.0575  0.3050  1161.9705  0.171546 -440.348771 -440.339870 -440.338926 -440.382297  34.201 -1915.230887 -1927.420249 -1938.682153 -1779.764244
64335    gdb_64336               CC1(CCOC(=O)O1)C       2.52261    1.466580    1.177020   5.8353   72.06 -0.2734  0.0486  0.3220  1122.0441  0.158561 -460.223458 -460.214610 -460.213666 -460.257787  33.147 -1848.866790 -1860.200857 -1870.869765 -1720.641601
64336    gdb_64337               CC1(C)CNCC(=N)O1       2.37761    1.494310    1.178190   3.1720   80.06 -0.2268  0.0243  0.2511  1154.8040  0.183184 -420.424754 -420.415644 -420.414700 -420.458283  35.281 -1950.639964 -1963.586730 -1975.441630 -1808.437640
64337    gdb_64338               CC1(CC(=O)CNC1)C       2.39573    1.397460    1.138490   2.5509   81.80 -0.2112 -0.0136  0.1976  1192.5887  0.194495 -404.378873 -404.369612 -404.368667 -404.412433  36.045 -2070.453395 -2084.194587 -2096.641856 -1921.893150
64338    gdb_64339               CC1(CNCC(=O)N1)C       2.41228    1.405760    1.123340   3.9083   79.13 -0.2140  0.0347  0.2488  1186.2749  0.183923 -420.451180 -420.442102 -420.441158 -420.484664  35.361 -1967.222517 -1980.189363 -1992.044263 -1824.991955
64339    gdb_64340               CC1(CNCC(=O)O1)C       2.39552    1.474500    1.162360   4.0240   75.15 -0.2253  0.0170  0.2422  1146.3248  0.170896 -440.326312 -440.317299 -440.316355 -440.359907  34.453 -1901.137662 -1913.256743 -1924.518647 -1765.714317
64340    gdb_64341               CC1(C)COCC(=N)O1       2.43505    1.508060    1.192290   3.0983   76.85 -0.2530  0.0213  0.2743  1130.3018  0.170408 -440.304109 -440.295138 -440.294194 -440.337516  34.339 -1887.205080 -1899.350516 -1910.612420 -1751.663763
64341    gdb_64342               CC1(CC(=O)COC1)C       2.45403    1.397440    1.139390   2.8656   78.42 -0.2321 -0.0205  0.2116  1175.6014  0.181625 -424.257237 -424.248112 -424.247168 -424.290666  35.127 -2006.396649 -2019.334630 -2031.189530 -1864.491764
64342    gdb_64343               CC1(COCC(=O)N1)C       2.46935    1.427760    1.143950   3.7566   75.90 -0.2354  0.0298  0.2653  1156.3524  0.171125 -440.330607 -440.321677 -440.320733 -440.363892  34.425 -1903.832813 -1916.003978 -1927.265882 -1768.214940
64343    gdb_64344               CC1(COCC(=O)O1)C       2.45131    1.497530    1.183180   3.7428   71.99 -0.2517  0.0115  0.2633  1117.0905  0.158156 -460.205845 -460.197011 -460.196067 -460.239166  33.459 -1837.814474 -1849.157326 -1859.826234 -1708.956756
64344    gdb_64345               CC1(C)OCCC(=N)O1       2.47556    1.512920    1.213780   2.3008   76.58 -0.2559  0.0206  0.2765  1120.7748  0.170345 -440.314856 -440.305910 -440.304966 -440.348284  34.410 -1893.948919 -1906.110043 -1917.371947 -1758.420780
64345    gdb_64346               CC1(OCCC(=O)O1)C       2.50084    1.481010    1.193090   3.5298   72.02 -0.2617  0.0133  0.2750  1116.1039  0.157896 -460.216355 -460.207448 -460.206504 -460.250056  33.637 -1844.409593 -1855.706638 -1866.375546 -1715.790329
64346    gdb_64347               CC1(O)CCCC(=O)C1       2.42585    1.434390    1.143130   2.9032   78.42 -0.2344 -0.0084  0.2260  1167.1256  0.182092 -424.274098 -424.265014 -424.264070 -424.307423  35.495 -2016.977078 -2029.940787 -2041.795687 -1875.006932
64347    gdb_64348               CC1(O)CCNC(=O)C1       2.55945    1.400470    1.120610   3.2333   75.27 -0.2339  0.0327  0.2666  1158.2279  0.171740 -440.341446 -440.332524 -440.331580 -440.374639  34.660 -1910.634383 -1922.810568 -1934.072472 -1774.958780
64348    gdb_64349               CC1(O)CCOC(=N)C1       2.60203    1.417000    1.148390   2.7029   76.45 -0.2534  0.0243  0.2777  1145.8636  0.171161 -440.312251 -440.303346 -440.302402 -440.345438  34.523 -1892.314258 -1904.501110 -1915.763014 -1756.634889
64349    gdb_64350               CC1(O)CCOC(=O)C1       2.62580    1.396260    1.130720   4.4183   71.44 -0.2564  0.0152  0.2715  1136.9436  0.158798 -460.213120 -460.204310 -460.203365 -460.246395  33.696 -1842.379602 -1853.737515 -1864.405795 -1713.493018
64350    gdb_64351               CC1(O)CNCC(=O)C1       2.49544    1.424370    1.143370   3.8316   75.19 -0.2121 -0.0111  0.2010  1147.5858  0.171026 -440.309306 -440.300385 -440.299441 -440.342488  34.719 -1890.466244 -1902.643056 -1913.904960 -1754.783738
64351    gdb_64352               CC1(O)COCC(=O)C1       2.56070    1.423840    1.144750   2.9593   71.42 -0.2409 -0.0278  0.2131  1128.1732  0.158216 -460.187097 -460.178345 -460.177401 -460.220286  33.720 -1826.049935 -1837.444243 -1848.113151 -1697.109386
64352    gdb_64353                CC1(CCCC1(C)C)C       1.74885    1.720240    1.392780   0.0506   93.81 -0.2866  0.0680  0.3546  1201.0869  0.251724 -353.585713 -353.575252 -353.574308 -353.620097  41.632 -2484.842141 -2502.274341 -2517.687217 -2303.935689
64353    gdb_64354                CC1(C)CCCC1(C)O       1.77204    1.769820    1.416120   1.3265   86.96 -0.2555  0.0651  0.3206  1151.5225  0.228045 -389.516478 -389.506236 -389.505291 -389.550517  40.570 -2305.063323 -2320.855214 -2335.081471 -2137.055318
64354    gdb_64355                CC1(CCOC1(C)C)C       1.83810    1.728580    1.449760   1.3564   87.15 -0.2381  0.0692  0.3074  1145.8434  0.227711 -389.514260 -389.504102 -389.503157 -389.548128  40.132 -2303.671508 -2319.516110 -2333.742367 -2135.556199
64355    gdb_64356                CC1(COCC1(C)C)C       1.79001    1.741570    1.426300   1.6695   86.95 -0.2376  0.0667  0.3043  1151.5753  0.227834 -389.506351 -389.496081 -389.495137 -389.540639  39.970 -2298.708539 -2314.482860 -2328.709744 -2130.856784
64356    gdb_64357                CC1(C)COCC1(C)O       1.82624    1.796310    1.451810   1.8100   80.34 -0.2400  0.0607  0.3007  1101.8503  0.204109 -425.437981 -425.427999 -425.427054 -425.471654  38.917 -2119.472516 -2133.649827 -2146.690091 -1964.349781
64357    gdb_64358              CC1(C(OCO1)(C)C)C       1.91670    1.748070    1.507690   1.2074   80.40 -0.2430  0.0737  0.3167  1093.1149  0.203312 -425.446614 -425.436548 -425.435604 -425.480650  38.789 -2124.889801 -2139.014401 -2152.055293 -1969.994852
64358    gdb_64359                CC1(O)CCCC1(C)O       1.82985    1.804630    1.444910   2.2535   79.92 -0.2520  0.0587  0.3106  1100.0354  0.204521 -425.452220 -425.442245 -425.441301 -425.486121  39.225 -2128.407617 -2142.589320 -2155.630212 -1973.427954
64359    gdb_64360                CC1(O)CCOC1(C)C       1.86531    1.769850    1.472010   1.9805   80.38 -0.2410  0.0661  0.3072  1098.1760  0.203962 -425.443336 -425.433357 -425.432413 -425.477074  39.074 -2122.832827 -2137.012020 -2150.052912 -1967.750880
64360    gdb_64361                CC1(O)COCC1(C)O       1.86001    1.799440    1.451900   1.7885   73.22 -0.2427  0.0573  0.3000  1062.8654  0.181003 -461.369287 -461.359754 -461.358810 -461.403030  37.113 -1940.033180 -1952.714509 -1964.569409 -1798.069309
64361    gdb_64362                CC1(CCCC12CC2)C       1.96798    1.754440    1.312040   0.1829   91.13 -0.2611  0.0775  0.3387  1161.2321  0.229674 -352.366936 -352.357524 -352.356580 -352.400403  37.864 -2347.900225 -2364.213576 -2378.440460 -2179.789308
64362    gdb_64363                CC1(C)CCCC11CO1       2.01927    1.789230    1.324670   1.6865   83.96 -0.2538  0.0751  0.3289  1116.9635  0.205479 -388.295838 -388.286564 -388.285619 -388.329731  36.346 -2166.952357 -2181.574572 -2194.614836 -2012.223698
64363    gdb_64364                CC1(CCOC12CC2)C       2.00468    1.821280    1.365570   1.4328   84.55 -0.2260  0.0765  0.3024  1105.9090  0.205220 -388.290484 -388.281163 -388.280219 -388.324175  36.533 -2163.592674 -2178.185395 -2191.226287 -2008.737258
64364    gdb_64365                CC1(COCC12CC2)C       2.02146    1.776010    1.328280   1.4757   84.27 -0.2422  0.0767  0.3189  1115.0240  0.205568 -388.286994 -388.277744 -388.276800 -388.321032  36.226 -2161.402667 -2176.039942 -2189.080834 -2006.764997
64365    gdb_64366                CC1(C)COCC11CN1       2.04663    1.792330    1.334970   2.2641   80.65 -0.2432  0.0656  0.3089  1090.9832  0.194515 -404.329414 -404.320403 -404.319459 -404.362721  35.281 -2039.417428 -2053.315497 -2065.763393 -1890.698422
64366    gdb_64367                CC1(C)COCC11CO1       2.07124    1.811830    1.344940   1.5923   77.04 -0.2527  0.0776  0.3303  1070.1163  0.181454 -424.214244 -424.205184 -424.204240 -424.247722  34.736 -1979.418155 -1992.396923 -2004.251823 -1837.544017
64367    gdb_64368              CC1(C2(CC2)CCO1)C       2.03838    1.764600    1.358740   1.3746   84.70 -0.2374  0.0812  0.3186  1110.8057  0.205432 -388.293655 -388.284503 -388.283559 -388.326963  36.402 -2165.582505 -2180.281276 -2193.322168 -2010.486753
64368    gdb_64369                CC1(C)OCCC11CN1       2.09288    1.781180    1.357590   1.5967   80.82 -0.2386  0.0722  0.3108  1086.5159  0.194138 -404.335291 -404.326107 -404.325163 -404.369303  35.555 -2043.105298 -2056.894808 -2069.342704 -1894.828686
64369    gdb_64370                CC1(C)OCCC11CO1       2.08306    1.807780    1.378600   1.6689   77.49 -0.2472  0.0811  0.3283  1065.0722  0.181087 -424.220840 -424.211775 -424.210831 -424.254456  34.965 -1983.557204 -1996.532835 -2008.387735 -1841.769663
64370    gdb_64371              CC1(C2(CC2)OCO1)C       2.11619    1.804840    1.406720   1.2272   77.66 -0.2456  0.0809  0.3265  1058.1401  0.181151 -424.220275 -424.211275 -424.210331 -424.253612  34.999 -1983.202661 -1996.219081 -2008.073981 -1841.240045
64371    gdb_64372                CC1(O)CCCC11CC1       2.01587    1.795310    1.338780   1.4353   84.41 -0.2522  0.0689  0.3211  1109.8916  0.205742 -388.297579 -388.288247 -388.287303 -388.331117  36.905 -2168.044850 -2182.630669 -2195.671561 -2013.093425
64372    gdb_64373                CC1(O)CCCC11CN1       2.04983    1.816240    1.346850   2.7459   80.80 -0.2332  0.0623  0.2955  1084.4995  0.194780 -404.342299 -404.333141 -404.332197 -404.375751  35.885 -2047.502881 -2061.308707 -2073.756603 -1898.874864
64373    gdb_64374                CC1(O)CCCC11CO1       2.08750    1.823660    1.341370   2.8954   77.26 -0.2548  0.0630  0.3177  1070.2350  0.181873 -424.221134 -424.212128 -424.211184 -424.254516  35.152 -1983.741692 -1996.754346 -2008.609246 -1841.807313
64374    gdb_64375                CC1(O)CCOC11CC1       2.02969    1.870850    1.391840   2.0312   77.80 -0.2316  0.0697  0.3013  1057.5244  0.181603 -424.218761 -424.209654 -424.208710 -424.252386  35.401 -1982.252613 -1995.201889 -2007.056789 -1840.470719
64375    gdb_64376                CC1(O)COCC11CC1       2.06843    1.815990    1.351420   1.4347   77.57 -0.2420  0.0647  0.3067  1065.5091  0.181859 -424.215259 -424.206173 -424.205228 -424.248791  35.185 -1980.055076 -1993.017530 -2004.871802 -1838.214824
64376    gdb_64377                CC1(O)COCC11CN1       2.10180    1.837550    1.358330   2.9488   73.96 -0.2430  0.0572  0.3002  1040.7641  0.170749 -440.259401 -440.250458 -440.249514 -440.292747  34.248 -1859.150407 -1871.313414 -1882.575318 -1723.570813
64377    gdb_64378                CC1(O)COCC11CO1       2.13218    1.862970    1.371580   1.8358   70.11 -0.2504  0.0725  0.3229  1017.2264  0.158314 -460.144577 -460.136054 -460.135110 -460.177341  33.088 -1799.368252 -1810.906260 -1821.575168 -1670.161012
64378    gdb_64379                 CC1(C)CCCC1C#C       2.18152    1.487290    1.127300   0.7104   90.58 -0.2545  0.0533  0.3078  1217.7037  0.205043 -351.148883 -351.139052 -351.138107 -351.182952  38.171 -2211.412625 -2225.685944 -2238.726209 -2057.050431
64379    gdb_64380                 CC1(C)CCCC1C#N       2.17628    1.506210    1.137020   4.1403   85.16 -0.3034  0.0350  0.3383  1188.9317  0.194873 -367.258263 -367.248776 -367.247832 -367.292279  36.040 -2131.445388 -2145.045390 -2157.493286 -1983.427310
64380    gdb_64381                 CC1(C)CCNC1C#N       2.13216    1.596690    1.196460   4.8883   81.37 -0.2365  0.0302  0.2667  1142.3423  0.183192 -383.293043 -383.283603 -383.282659 -383.327154  35.691 -2004.665979 -2017.406294 -2029.261195 -1863.084889
64381    gdb_64382                 CC1(C)CCOC1C#C       2.16120    1.612010    1.231040   1.5842   82.99 -0.2530  0.0392  0.2922  1133.6392  0.180897 -387.066960 -387.057296 -387.056352 -387.101340  36.522 -2023.671972 -2036.272353 -2048.127253 -1882.619871
64382    gdb_64383                 CC1(C)CCOC1C#N       2.15865    1.633030    1.236050   4.1236   77.84 -0.2753  0.0206  0.2959  1108.3190  0.170617 -403.174603 -403.165306 -403.164361 -403.208556  34.533 -1942.614752 -1954.556248 -1965.817525 -1807.672079
64383    gdb_64384                 CC1(C)COCC1C#C       2.21485    1.516480    1.149030   1.2853   83.57 -0.2471  0.0444  0.2914  1166.8900  0.181011 -387.067739 -387.058075 -387.057131 -387.101906  36.531 -2024.160801 -2036.761182 -2048.616082 -1882.975041
64384    gdb_64385                 CC1(C)COCC1C#N       2.19400    1.532320    1.143430   3.0717   78.35 -0.2721  0.0270  0.2991  1148.0356  0.171177 -403.174913 -403.165839 -403.164895 -403.209057  34.158 -1942.809280 -1954.890710 -1966.152614 -1807.986461
64385    gdb_64386                 CC1(C)OCCC1C#C       2.28189    1.498440    1.154260   0.8953   83.75 -0.2448  0.0471  0.2918  1166.5547  0.180803 -387.074704 -387.065022 -387.064078 -387.108850  36.736 -2028.531402 -2041.120487 -2052.975387 -1887.332464
64386    gdb_64387                 CC1(C)OCCC1C#N       2.27615    1.517640    1.164850   2.9354   78.49 -0.2641  0.0277  0.2918  1137.6838  0.170611 -403.182880 -403.173566 -403.172622 -403.216851  34.628 -1947.808644 -1959.739472 -1971.001376 -1812.877266
64387    gdb_64388                 CC1(C)OCOC1C#C       2.29238    1.606430    1.259170   1.0539   76.41 -0.2499  0.0300  0.2798  1087.9523  0.156724 -422.996180 -422.986779 -422.985835 -423.030368  35.014 -1842.923652 -1853.911335 -1864.580243 -1714.866008
64388    gdb_64389                 CC1(C)OCOC1C#N       2.29938    1.632450    1.257800   3.8931   71.42 -0.2724  0.0137  0.2862  1063.4955  0.146349 -439.102313 -439.093226 -439.092282 -439.136163  33.073 -1760.918893 -1771.214434 -1781.290346 -1639.026525
64389    gdb_64390                 CC1(O)CCCC1C#C       2.19359    1.524030    1.133460   1.5195   83.79 -0.2553  0.0548  0.3102  1175.2453  0.181279 -387.077117 -387.067627 -387.066683 -387.111747  36.936 -2030.045581 -2042.755148 -2054.610048 -1889.150357
64390    gdb_64391                 CC1(O)CCCC1C#N       2.19075    1.545380    1.144860   4.2425   78.52 -0.2811  0.0360  0.3171  1145.4707  0.171096 -403.186609 -403.177488 -403.176544 -403.220930  34.803 -1950.148625 -1962.200563 -1973.462467 -1815.436875
64391    gdb_64392                 CC1(O)CCNC1C#N       2.16041    1.643640    1.249440   3.9880   74.31 -0.2468  0.0229  0.2697  1079.8462  0.159935 -419.222641 -419.213619 -419.212675 -419.256181  34.113 -1824.154858 -1835.379739 -1846.048647 -1695.330398
64392    gdb_64393                 CC1(O)CCOC1C#C       2.26283    1.561180    1.167820   1.0414   76.69 -0.2461  0.0276  0.2737  1120.3146  0.157196 -422.994245 -422.984844 -422.983900 -423.028557  35.329 -1841.709422 -1852.697105 -1863.366013 -1713.729589
64393    gdb_64394                 CC1(O)CCOC1C#N       2.22449    1.639850    1.216610   3.6184   71.37 -0.2723  0.0180  0.2903  1072.7615  0.146695 -439.101971 -439.092936 -439.091992 -439.135730  33.459 -1760.704285 -1771.032456 -1781.108368 -1638.754814
64394    gdb_64395                 CC1(O)COCC1C#C       2.22641    1.531520    1.136760   1.9151   76.65 -0.2480  0.0472  0.2952  1136.5307  0.157593 -422.993592 -422.984393 -422.983449 -423.027582  35.137 -1841.299659 -1852.414098 -1863.083006 -1713.117768
64395    gdb_64396                 CC1(O)COCC1C#N       2.22560    1.553310    1.148680   3.4014   71.53 -0.2669  0.0269  0.2938  1106.5916  0.147289 -439.101496 -439.092635 -439.091691 -439.135380  33.077 -1760.406218 -1770.843576 -1780.919488 -1638.535186
64396    gdb_64397                 CC1(C)CCCC1C=O       2.10831    1.420590    1.089050   2.8784   85.54 -0.2433 -0.0188  0.2245  1244.0632  0.205189 -388.323980 -388.314318 -388.313374 -388.359817  36.688 -2184.611715 -2198.990456 -2212.031348 -2031.102933
64397    gdb_64398                 CC1(CCCN1C=O)C       2.16863    1.498320    1.122400   4.2701   82.91 -0.2339  0.0329  0.2668  1200.3503  0.194543 -404.400302 -404.390929 -404.389985 -404.434208  35.687 -2083.900286 -2097.571197 -2110.019093 -1935.557158
64398    gdb_64399                 CC1(C)CCOC1C=O       2.23386    1.603520    1.262890   3.0386   77.82 -0.2360 -0.0262  0.2098  1110.3083  0.181092 -424.244358 -424.234921 -424.233977 -424.278379  35.183 -1998.314961 -2011.057158 -2022.912058 -1856.781561
64399    gdb_64400                 CC1(C)COCC1C=O       2.18600    1.461710    1.125330   1.6485   78.50 -0.2531 -0.0285  0.2246  1177.9974  0.181297 -424.243909 -424.234433 -424.233488 -424.278576  35.116 -1998.033209 -2010.750934 -2022.605207 -1856.905180
64400    gdb_64401                 CC1(C)OCCC1C=O       2.21778    1.430850    1.119310   1.8497   79.01 -0.2508 -0.0268  0.2240  1188.5905  0.180821 -424.251152 -424.241601 -424.240657 -424.286600  35.395 -2002.578257 -2015.248919 -2027.103819 -1861.940312
64401    gdb_64402                 CC1(C)OCOC1C=O       2.37202    1.606280    1.288450   3.0850   71.30 -0.2462 -0.0314  0.2149  1065.6200  0.156735 -460.173364 -460.164050 -460.163106 -460.207557  33.784 -1817.432354 -1828.474002 -1839.142910 -1689.121824
64402    gdb_64403                 CC1(O)CCCC1C=O       2.18792    1.459100    1.102990   3.4988   78.74 -0.2468 -0.0201  0.2267  1189.0572  0.181334 -424.253824 -424.244418 -424.243474 -424.288311  35.657 -2004.254961 -2017.016611 -2028.871511 -1863.013980
64403    gdb_64404                 CC1(O)CCOC1C=O       2.22734    1.568530    1.156380   3.6570   71.34 -0.2469 -0.0311  0.2158  1116.4573  0.157004 -460.173935 -460.164702 -460.163758 -460.208148  34.267 -1817.790662 -1828.883138 -1839.552046 -1689.492681
64404    gdb_64405                 CC1(O)COCC1C=O       2.11474    1.559820    1.175240   1.5794   71.60 -0.2459 -0.0284  0.2176  1116.3721  0.157355 -460.171638 -460.162358 -460.161414 -460.206272  34.045 -1816.349273 -1827.412257 -1838.081165 -1688.315475
64405    gdb_64406                CC1(C)CCCC2CC12       2.24135    1.572480    1.240520   0.1775   91.30 -0.2603  0.0780  0.3383  1185.3405  0.230852 -352.370178 -352.361177 -352.360233 -352.402990  36.975 -2349.934609 -2366.505866 -2380.732750 -2181.412674
64406    gdb_64407                CC1(C)CCCC2OC12       2.33404    1.592680    1.274400   1.7060   84.28 -0.2559  0.0782  0.3341  1134.5881  0.206625 -388.301990 -388.293135 -388.292191 -388.334797  35.478 -2170.812792 -2185.697933 -2198.738825 -2015.402658
64407    gdb_64408                CC1(C)CCCN2CC12       2.30797    1.593900    1.263300   1.4024   88.08 -0.2134  0.0772  0.2905  1153.0737  0.218982 -368.403190 -368.394315 -368.393371 -368.435957  36.086 -2222.045765 -2237.806908 -2251.440796 -2059.872966
64408    gdb_64409                CC1(C)CCOC2CC12       2.34755    1.587550    1.266690   1.3759   84.63 -0.2371  0.0800  0.3171  1132.3835  0.206507 -388.287817 -388.279066 -388.278121 -388.320426  35.539 -2161.919107 -2176.869509 -2189.909774 -2006.384726
64409    gdb_64410                CC1(C)COCC2CC12       2.29056    1.645640    1.288710   1.2226   84.36 -0.2438  0.0761  0.3199  1122.2979  0.206846 -388.289108 -388.280346 -388.279401 -388.321718  35.367 -2162.729221 -2177.672721 -2190.712985 -2007.195468
64410    gdb_64411                CC1(C)COCC2CN12       2.32451    1.717950    1.337010   1.2469   81.34 -0.2173  0.0770  0.2943  1080.2793  0.194727 -404.324491 -404.315834 -404.314890 -404.357024  34.651 -2036.328201 -2050.448408 -2062.896304 -1887.123503
64411    gdb_64412                CC1(C)COCC2NC12       2.34792    1.660720    1.308590   1.9591   81.21 -0.2409  0.0681  0.3090  1094.4005  0.195472 -404.334715 -404.326042 -404.325098 -404.367308  34.595 -2042.743853 -2056.854020 -2069.301916 -1893.576806
64412    gdb_64413                CC1(C)COCC2OC12       2.38649    1.666350    1.322860   1.0563   77.41 -0.2509  0.0798  0.3307  1072.6712  0.182509 -424.219285 -424.210641 -424.209697 -424.251929  33.933 -1982.581428 -1995.821240 -2007.676140 -1840.183948
64413    gdb_64414                CC1(C)OCCC2CC12       2.33242    1.644900    1.303560   1.2456   84.68 -0.2415  0.0803  0.3218  1119.7671  0.206547 -388.294709 -388.285859 -388.284915 -388.327563  35.660 -2166.243899 -2181.132178 -2194.173070 -2010.863258
64414    gdb_64415                CC1(C)OCCC2NC12       2.35852    1.664690    1.312140   2.4711   81.58 -0.2399  0.0698  0.3097  1097.1240  0.195162 -404.337798 -404.329112 -404.328168 -404.370439  34.819 -2044.678463 -2058.780473 -2071.228369 -1895.541537
64415    gdb_64416                CC1(C)OCCC2OC12       2.39472    1.674770    1.327070   2.2402   77.72 -0.2514  0.0800  0.3314  1074.5331  0.182297 -424.222654 -424.214014 -424.213070 -424.255320  34.115 -1984.695505 -1997.937828 -2009.792728 -1842.311831
64416    gdb_64417                CC1(C)OCCN2CC12       2.40318    1.663480    1.325530   0.5201   81.47 -0.2185  0.0852  0.3037  1089.3376  0.194664 -404.326985 -404.318256 -404.317312 -404.359806  34.761 -2037.893208 -2051.968235 -2064.416131 -1888.869233
64417    gdb_64418                CC1(C)OCOC2CC12       2.44297    1.659130    1.330140   1.9162   77.59 -0.2482  0.0815  0.3297  1068.9324  0.182506 -424.218684 -424.210171 -424.209227 -424.251160  34.047 -1982.204295 -1995.526311 -2007.381211 -1839.701393
64418    gdb_64419                CC1(O)CCCC2CC12       2.30285    1.610150    1.258070   1.1717   84.41 -0.2564  0.0708  0.3272  1134.3483  0.207131 -388.300840 -388.292100 -388.291156 -388.333381  35.843 -2170.091157 -2185.048461 -2198.089353 -2014.514106
64419    gdb_64420                CC1(O)CCCC2NC12       2.35767    1.624110    1.278050   0.3133   81.16 -0.2412  0.0738  0.3150  1106.4201  0.195764 -404.346674 -404.338014 -404.337070 -404.379223  35.064 -2050.248233 -2064.366558 -2076.814454 -1901.053576
64420    gdb_64421                CC1(O)CCCC2OC12       2.39767    1.629980    1.293120   1.6094   77.38 -0.2597  0.0684  0.3281  1084.1817  0.182803 -424.231143 -424.222504 -424.221559 -424.263756  34.409 -1990.022429 -2003.265379 -2015.119652 -1847.605497
64421    gdb_64422                CC1(O)CCCN2CC12       2.37313    1.631850    1.281580   2.6371   81.25 -0.2157  0.0649  0.2807  1102.2662  0.195180 -404.333427 -404.324805 -404.323861 -404.365906  34.985 -2041.935621 -2056.077792 -2068.525688 -1892.697038
64422    gdb_64423                CC1(O)CCOC2CC12       2.41461    1.623500    1.284890   1.9671   77.70 -0.2374  0.0671  0.3045  1081.7108  0.182821 -424.217724 -424.209223 -424.208279 -424.250100  34.414 -1981.601886 -1994.931432 -2006.786332 -1839.036234
64423    gdb_64424                CC1(O)COCC2CC12       2.36489    1.683870    1.300320   1.9465   77.20 -0.2448  0.0755  0.3203  1072.4951  0.183470 -424.220626 -424.212221 -424.211277 -424.252948  33.972 -1983.422917 -1996.812704 -2008.667604 -1840.823379
64424    gdb_64425                CC1(O)COCC2NC12       2.42428    1.699640    1.321900   2.1343   74.03 -0.2465  0.0663  0.3127  1044.3431  0.172160 -440.265637 -440.257360 -440.256416 -440.297899  33.129 -1863.063553 -1875.644481 -1886.906385 -1726.803739
64425    gdb_64426                CC1(O)COCC2OC12       2.46274    1.704630    1.335710   1.0235   70.25 -0.2554  0.0753  0.3306  1023.2211  0.159226 -460.148975 -460.140753 -460.139809 -460.181256  32.431 -1802.128037 -1813.854925 -1824.523833 -1672.617709
64426    gdb_64427                 CC1(CC=CCCO1)C       2.48418    1.448690    1.186070   0.9016   86.98 -0.2282  0.0173  0.2455  1184.0342  0.205693 -388.302874 -388.293618 -388.292674 -388.336098  36.703 -2171.367510 -2186.001020 -2199.041912 -2016.219047
64427    gdb_64428                 CC1(CCCC=CC1)C       2.39922    1.380760    1.130020   0.2348   93.48 -0.2332  0.0220  0.2552  1252.8244  0.230042 -352.379438 -352.369984 -352.369040 -352.412816  37.939 -2355.745342 -2372.032338 -2386.259222 -2187.578578
64428    gdb_64429                 CC1(CCCN=CO1)C       2.52769    1.461330    1.194570   2.4040   83.15 -0.2371  0.0205  0.2577  1159.5404  0.194463 -404.368237 -404.359088 -404.358144 -404.401712  35.528 -2063.779210 -2077.590683 -2090.038579 -1915.165626
64429    gdb_64430                 CC1(CCOC=NC1)C       2.55693    1.418480    1.172710   2.1824   82.71 -0.2390  0.0154  0.2544  1166.8518  0.194760 -404.361485 -404.352341 -404.351396 -404.394941  35.363 -2059.542269 -2073.356879 -2085.804148 -1910.916762
64430    gdb_64431                 CC1(CN=COCO1)C       2.65272    1.493650    1.238630   1.5880   75.64 -0.2446  0.0088  0.2534  1096.7496  0.170857 -440.291981 -440.283137 -440.282193 -440.325118  33.852 -1879.594650 -1891.819781 -1903.081685 -1743.883907
64431    gdb_64432                 CC1(CC=CCOC1)C       2.46990    1.432420    1.161490   1.2085   86.99 -0.2415  0.0165  0.2580  1195.7135  0.205912 -388.297410 -388.288092 -388.287148 -388.331166  36.361 -2167.938801 -2182.533405 -2195.574297 -2013.124173
64432    gdb_64433                 CC1(OCCN=CO1)C       2.62110    1.536990    1.260120   1.7914   76.29 -0.2409  0.0158  0.2568  1090.5482  0.170360 -440.296991 -440.288135 -440.287190 -440.330197  34.049 -1882.738471 -1894.956071 -1906.217347 -1747.071025
64433    gdb_64434                 CC1(O)CCCC=CC1       2.47930    1.432940    1.149500   1.6091   86.49 -0.2416  0.0098  0.2514  1194.7992  0.206717 -388.311313 -388.302192 -388.301248 -388.344439  36.568 -2176.663059 -2191.381282 -2204.422174 -2021.453100
64434    gdb_64435                 CC1(O)CCOC=NC1       2.64651    1.455700    1.180130   1.8301   76.08 -0.2378  0.0194  0.2572  1120.0829  0.170842 -440.292295 -440.283222 -440.282278 -440.325898  34.411 -1879.791688 -1891.873119 -1903.135023 -1744.373364
64435    gdb_64436                 CC1(O)COCC=CC1       2.50299    1.446020    1.166590   0.2795   79.80 -0.2427  0.0157  0.2584  1148.2449  0.182207 -424.226157 -424.217062 -424.216118 -424.259650  35.286 -1986.893669 -1999.850475 -2011.705375 -1845.028945
64436    gdb_64437                 CC1(CCCCC1=O)C       2.12068    1.604720    1.205870   2.8057   84.90 -0.2312 -0.0087  0.2225  1173.3588  0.206282 -388.341999 -388.332696 -388.331751 -388.375427  36.479 -2195.918800 -2210.522817 -2223.563081 -2040.898349
64437    gdb_64438                 CC1(CCCNC1=O)C       2.17664    1.642500    1.204980   3.5945   82.16 -0.2340  0.0343  0.2683  1147.5567  0.195686 -404.410401 -404.401198 -404.400254 -404.443961  35.698 -2090.237499 -2104.015087 -2116.462983 -1941.677253
64438    gdb_64439                 CC1(C)CCCOC1=N       2.15996    1.686890    1.232340   2.8905   82.92 -0.2542  0.0233  0.2774  1134.3392  0.195099 -404.379682 -404.370558 -404.369614 -404.413090  35.542 -2070.961050 -2084.788211 -2097.236107 -1922.305423
64439    gdb_64440                 CC1(CCCOC1=O)C       2.18179    1.677920    1.226730   4.1837   78.10 -0.2550  0.0147  0.2697  1120.6525  0.182819 -424.281462 -424.272406 -424.271462 -424.315069  34.682 -2021.598055 -2034.579333 -2046.434233 -1879.804866
64440    gdb_64441                 CC1(CCNCC1=O)C       2.17022    1.621110    1.211060   3.1398   81.72 -0.2207 -0.0114  0.2093  1146.5885  0.194748 -404.376812 -404.367548 -404.366604 -404.410340  35.870 -2069.160099 -2082.899409 -2095.347305 -1920.579773
64441    gdb_64442                 CC1(CCOCC1=O)C       2.19971    1.621070    1.212890   2.7411   77.98 -0.2293 -0.0205  0.2089  1127.1336  0.181935 -424.254914 -424.245729 -424.244784 -424.288507  35.087 -2004.938946 -2017.839276 -2029.693548 -1863.136972
64442    gdb_64443                 CC1(COCCC1=O)C       2.17184    1.663420    1.242160   1.5253   78.18 -0.2392 -0.0163  0.2229  1113.5608  0.182304 -424.260417 -424.251330 -424.250385 -424.293737  34.902 -2008.392128 -2021.353954 -2033.208226 -1866.418844
64443    gdb_64444                 CC1(C)COCOC1=N       2.21525    1.745230    1.270460   1.6930   75.64 -0.2640  0.0144  0.2784  1076.1778  0.171331 -440.304248 -440.295394 -440.294450 -440.337417  33.836 -1887.292303 -1899.511159 -1910.773063 -1751.601640
64444    gdb_64445                 CC1(COCOC1=O)C       2.24168    1.737690    1.267990   3.2177   70.92 -0.2653  0.0047  0.2700  1060.9528  0.159013 -460.205446 -460.196641 -460.195697 -460.238773  32.996 -1837.564098 -1848.925148 -1859.594056 -1708.710145
64445    gdb_64446               CC1(C(=O)CCCN1)C       2.14954    1.650470    1.225170   3.1117   81.91 -0.2201 -0.0104  0.2096  1142.6601  0.194513 -404.380908 -404.371631 -404.370686 -404.414394  36.126 -2071.730376 -2085.461528 -2097.908797 -1923.123695
64446    gdb_64447               CC1(C(=O)NCCN1)C       2.20210    1.693400    1.237930   3.6040   79.19 -0.2259  0.0345  0.2604  1112.0329  0.184178 -420.450148 -420.441084 -420.440139 -420.483463  35.215 -1966.574928 -1979.550559 -1991.404832 -1824.238316
64447    gdb_64448                 CC1(C)NCCOC1=N       2.18595    1.733470    1.253540   3.0367   79.92 -0.2292  0.0249  0.2542  1104.1394  0.183572 -420.418849 -420.409817 -420.408872 -420.452284  35.045 -1946.934524 -1959.930235 -1971.784508 -1804.673213
64448    gdb_64449               CC1(C(=O)OCCN1)C       2.20812    1.726080    1.259970   4.2754   75.14 -0.2368  0.0145  0.2513  1086.1983  0.171304 -440.321289 -440.312365 -440.311421 -440.354665  34.170 -1897.985684 -1910.160614 -1921.422518 -1762.424915
64449    gdb_64450               CC1(C(=O)CCCO1)C       2.14731    1.694430    1.242680   2.5650   78.36 -0.2286 -0.0178  0.2108  1117.2064  0.181634 -424.262017 -424.252782 -424.251838 -424.295688  35.350 -2009.396142 -2022.265097 -2034.119997 -1867.643114
64450    gdb_64451               CC1(C(=O)NCCO1)C       2.19452    1.738760    1.264680   3.2138   75.56 -0.2342  0.0297  0.2639  1084.3427  0.171235 -440.331720 -440.322693 -440.321749 -440.365087  34.502 -1904.531231 -1916.641527 -1927.903431 -1768.964814
64451    gdb_64452                 CC1(C)OCCOC1=N       2.18187    1.771450    1.272910   2.5086   76.47 -0.2506  0.0218  0.2724  1080.1434  0.170544 -440.300339 -440.291310 -440.290366 -440.334172  34.341 -1884.839371 -1896.948412 -1908.210316 -1749.565373
64452    gdb_64453               CC1(C(=O)OCCO1)C       2.19934    1.771700    1.288950   3.2876   71.57 -0.2515  0.0090  0.2605  1058.4132  0.158396 -460.202752 -460.193883 -460.192939 -460.236125  33.417 -1835.873588 -1847.194478 -1857.863386 -1707.048501
64453    gdb_64454               CC1(C(=O)COCO1)C       2.22449    1.709840    1.257940   1.7071   70.94 -0.2367 -0.0313  0.2054  1070.1423  0.157634 -460.181888 -460.172877 -460.171933 -460.215743  33.691 -1822.781241 -1834.013024 -1844.681932 -1694.258612
64454    gdb_64455                 CC1(N)COCOC1=O       2.27532    1.766680    1.273880   2.5340   67.86 -0.2443  0.0016  0.2459  1034.3406  0.148378 -476.251719 -476.243142 -476.242198 -476.284770  32.395 -1717.996650 -1728.611592 -1738.687504 -1595.346879
64455    gdb_64456                 CC1(O)CCCCC1=O       2.17494    1.658450    1.226770   1.5302   78.17 -0.2300 -0.0163  0.2137  1121.1915  0.182527 -424.271445 -424.262365 -424.261421 -424.304752  35.382 -2015.312297 -2028.278515 -2040.133415 -1873.330856
64456    gdb_64457                 CC1(O)CCCNC1=O       2.23184    1.680390    1.228700   3.2223   75.31 -0.2395  0.0251  0.2646  1096.9951  0.172342 -440.340582 -440.331782 -440.330838 -440.373844  34.216 -1910.092215 -1922.344956 -1933.606860 -1774.459910
64457    gdb_64458                 CC1(O)CCCOC1=N       2.19643    1.692820    1.302820   3.2408   75.65 -0.2565  0.0206  0.2771  1073.1782  0.171602 -440.309977 -440.301243 -440.300299 -440.343102  34.073 -1890.887302 -1903.181459 -1914.443363 -1755.169028
64458    gdb_64459                 CC1(O)CCCOC1=O       2.20965    1.704590    1.302090   3.8267   70.73 -0.2626  0.0047  0.2673  1055.7243  0.159454 -460.210581 -460.201968 -460.201024 -460.243677  33.137 -1840.786356 -1852.267889 -1862.936797 -1711.787449
64459    gdb_64460                 CC1(O)CCNCC1=O       2.22927    1.673440    1.225970   1.8400   74.91 -0.2199 -0.0192  0.2007  1096.8655  0.171254 -440.305560 -440.296599 -440.295655 -440.338859  34.638 -1888.115595 -1900.267307 -1911.529211 -1752.506508
64460    gdb_64461                 CC1(O)CCOCC1=O       2.26008    1.675970    1.229500   1.7359   71.27 -0.2297 -0.0279  0.2018  1076.5722  0.158471 -460.183534 -460.174682 -460.173737 -460.216823  33.817 -1823.814120 -1835.145678 -1845.813958 -1694.936322
64461    gdb_64462                 CC1(O)COCCC1=O       2.21488    1.649770    1.316460   3.0489   70.64 -0.2554 -0.0297  0.2257  1057.1962  0.158518 -460.183454 -460.174659 -460.173715 -460.216976  33.468 -1823.763920 -1835.131245 -1845.800153 -1695.032331
64462    gdb_64463                 CC1(O)COCOC1=N       2.25733    1.737780    1.334640   2.5441   68.42 -0.2637  0.0130  0.2767  1021.2180  0.147718 -476.230974 -476.222482 -476.221537 -476.264046  32.406 -1704.978976 -1715.647257 -1725.722541 -1582.342382
64463    gdb_64464                 CC1(O)COCOC1=O       2.27112    1.748520    1.331150   3.2795   63.61 -0.2728 -0.0037  0.2690  1004.9842  0.135537 -496.130851 -496.122463 -496.121519 -496.164017  31.473 -1654.421831 -1664.266820 -1673.749736 -1538.581787
64464    gdb_64465                 CC1(CCCCC=C1)C       2.38741    1.351990    1.105010   0.2887   94.26 -0.2347  0.0253  0.2600  1277.4076  0.230196 -352.378212 -352.368720 -352.367775 -352.412061  37.876 -2354.976016 -2371.239167 -2385.465423 -2187.104808
64465    gdb_64466                 CC1(CCCOC=N1)C       2.53790    1.411680    1.162220   2.0516   83.91 -0.2356  0.0258  0.2614  1181.5298  0.194715 -404.364731 -404.355627 -404.354683 -404.398304  35.421 -2061.579163 -2075.418874 -2087.866770 -1913.027075
64466    gdb_64467                 CC1(CCOCC=C1)C       2.53718    1.330840    1.112000   1.1940   88.14 -0.2397  0.0240  0.2636  1235.8234  0.206124 -388.295473 -388.286235 -388.285291 -388.329027  36.278 -2166.723316 -2181.368121 -2194.409013 -2011.781931
64467    gdb_64468                 CC1(COCCC=C1)C       2.47611    1.405070    1.150890   0.9551   87.77 -0.2334  0.0217  0.2551  1210.2504  0.206447 -388.299393 -388.290236 -388.289291 -388.332644  36.180 -2169.183151 -2183.878785 -2196.919049 -2014.051631
64468    gdb_64469                 CC1(COCOC=N1)C       2.63222    1.486860    1.225390   1.3041   76.52 -0.2439  0.0158  0.2597  1107.1237  0.171233 -440.292579 -440.283861 -440.282917 -440.325612  33.543 -1879.969901 -1892.274097 -1903.536001 -1744.193896
64469    gdb_64470                 CC1(C=CCCCO1)C       2.50483    1.376210    1.140200   1.0890   88.55 -0.2369  0.0274  0.2644  1225.2126  0.205804 -388.301647 -388.292323 -388.291379 -388.335268  36.600 -2170.597557 -2185.188396 -2198.229288 -2015.698215
64470    gdb_64471                 CC1(C=CCOCO1)C       2.64507    1.389350    1.170640   2.0442   81.47 -0.2445  0.0192  0.2637  1167.6560  0.181972 -424.226334 -424.217301 -424.216357 -424.259753  34.865 -1987.004738 -2000.000450 -2011.855350 -1845.093578
64471    gdb_64472                 CC1(O)CCCCC=C1       2.45507    1.437730    1.154860   1.0566   86.97 -0.2395  0.0094  0.2489  1199.8522  0.206564 -388.308546 -388.299340 -388.298396 -388.341678  36.829 -2174.926741 -2189.591627 -2202.632519 -2019.720548
64472    gdb_64473                 CC1(O)CCOCC=C1       2.61214    1.368860    1.126440   1.7125   81.11 -0.2449  0.0062  0.2510  1181.7190  0.182281 -424.224645 -424.215535 -424.214591 -424.258267  35.301 -1985.944876 -1998.892269 -2010.747169 -1844.161100
64473    gdb_64474                 CC1(O)COCCC=C1       2.52824    1.450400    1.166990   2.3239   80.78 -0.2365  0.0042  0.2407  1158.6346  0.182102 -424.224446 -424.215222 -424.214278 -424.258517  35.410 -1985.820001 -1998.695859 -2010.550759 -1844.317977
64474    gdb_64475                  CC1(CCCCCC1)C       2.24232    1.357100    1.099730   0.1127   94.66 -0.2892  0.0694  0.3586  1309.8886  0.254168 -353.582704 -353.572978 -353.572034 -353.616245  39.310 -2482.953967 -2500.847386 -2516.260262 -2301.518524
64475    gdb_64476                  CC1(CCCCCO1)C       2.43810    1.346630    1.119760   1.0774   88.58 -0.2393  0.0783  0.3176  1264.7108  0.229579 -389.512944 -389.503442 -389.502498 -389.546295  38.092 -2302.845706 -2319.101954 -2333.328838 -2134.405975
64476    gdb_64477                  CC1(CCCCOC1)C       2.41519    1.344290    1.126200   1.1540   88.20 -0.2421  0.0737  0.3158  1260.2268  0.230175 -389.504072 -389.494495 -389.493551 -389.538007  37.699 -2297.278446 -2313.487631 -2327.714515 -2129.205180
64477    gdb_64478                  CC1(CCCOCC1)C       2.45526    1.308220    1.113750   1.1872   88.27 -0.2410  0.0742  0.3152  1266.7773  0.230072 -389.503818 -389.494350 -389.493406 -389.537223  37.775 -2297.119059 -2313.396642 -2327.623526 -2128.713213
64478    gdb_64479                  CC1(CCCOCO1)C       2.54709    1.361950    1.145980   2.1412   81.43 -0.2511  0.0757  0.3268  1207.7968  0.205956 -425.438092 -425.428902 -425.427958 -425.471350  36.286 -2119.542169 -2134.216467 -2147.257359 -1964.159018
64479    gdb_64480                  CC1(CCOCCO1)C       2.41993    1.477490    1.210830   0.7141   81.62 -0.2380  0.0767  0.3147  1164.8997  0.205737 -425.427580 -425.418336 -425.417392 -425.460682  36.515 -2112.945795 -2127.586207 -2140.627099 -1957.464752
64480    gdb_64481                  CC1(CCOCOC1)C       2.40754    1.462960    1.193540   2.1264   80.95 -0.2526  0.0697  0.3223  1171.3694  0.206477 -425.431101 -425.421914 -425.420970 -425.464303  36.011 -2115.155254 -2129.831434 -2142.872326 -1959.736962
64481    gdb_64482                  CC1(COCCCO1)C       2.48887    1.410600    1.170950   1.5394   82.06 -0.2424  0.0789  0.3213  1196.0149  0.205740 -425.430504 -425.421277 -425.420333 -425.463778  36.386 -2114.780631 -2129.431711 -2142.472603 -1959.407520
64482    gdb_64483                  CC1(COCCOC1)C       2.46713    1.422330    1.182890   1.6016   81.72 -0.2446  0.0746  0.3193  1185.9393  0.205983 -425.423334 -425.414026 -425.413082 -425.456739  36.198 -2110.281392 -2124.881643 -2137.922535 -1954.990484
64483    gdb_64484                  CC1(OCCCCO1)C       2.54552    1.421390    1.189270   0.6673   82.00 -0.2404  0.0921  0.3325  1187.3377  0.205253 -425.446028 -425.436647 -425.435702 -425.479382  36.824 -2124.522081 -2139.076525 -2152.116789 -1969.199171
64484    gdb_64485                  CC1(CCCCCC1)O       2.29873    1.422990    1.130470   1.2244   87.88 -0.2577  0.0593  0.3170  1247.0131  0.230304 -389.514466 -389.504842 -389.503898 -389.548106  38.302 -2303.800775 -2319.980467 -2334.207351 -2135.542394
64485    gdb_64486                  CC1(O)CCCCOC1       2.49974    1.389160    1.141560   1.9302   81.10 -0.2484  0.0689  0.3173  1203.4486  0.206959 -425.436283 -425.427091 -425.426147 -425.469813  36.242 -2118.407006 -2133.080049 -2146.120941 -1963.194537
64486    gdb_64487                  CC1(O)CCCOCC1       2.54097    1.346470    1.130050   1.3675   81.50 -0.2402  0.0648  0.3050  1211.4181  0.206280 -425.436522 -425.427218 -425.426274 -425.469821  36.744 -2118.556980 -2133.159742 -2146.200634 -1963.199557
64487    gdb_64488                  CC1(O)CCOCOC1       2.47547    1.540870    1.227260   2.5367   73.85 -0.2557  0.0694  0.3251  1108.8318  0.183112 -461.363747 -461.354880 -461.353936 -461.396738  34.599 -1936.556780 -1949.656030 -1961.510930 -1794.121022
64488    gdb_64489                  CC1(COCCOC1)O       2.58255    1.450660    1.192790   2.6669   74.60 -0.2443  0.0697  0.3140  1135.4577  0.182728 -461.355094 -461.346184 -461.345240 -461.388064  34.787 -1931.126945 -1944.199212 -1956.054112 -1788.678009
64489    gdb_64490              CC1(C2CC1C2)N1CC1       3.24835    1.376200    1.196660   1.0705   87.15 -0.2209  0.0898  0.3107  1140.4173  0.194987 -367.119858 -367.111689 -367.110744 -367.152434  33.178 -2044.595004 -2059.022064 -2071.469332 -1895.673314
64490    gdb_64491              CC1(C2CC1O2)N1CC1       2.97569    1.600160    1.237690   1.8115   79.33 -0.2243  0.0836  0.3079  1062.6088  0.170066 -403.035340 -403.027164 -403.026220 -403.067891  32.365 -1855.225966 -1867.870900 -1879.132804 -1719.403525
64491    gdb_64492              CC1(C2CC2)C2CC1C2       2.91675    1.457580    1.159330   0.1858   89.27 -0.2680  0.0917  0.3596  1162.2229  0.206932 -351.082492 -351.074141 -351.073196 -351.115153  34.073 -2169.751674 -2184.953708 -2197.993972 -2014.505948
64492    gdb_64493              CC1(C2CC2)C2CC1O2       3.30094    1.297340    1.134190   1.7687   82.77 -0.2352  0.0854  0.3206  1165.7587  0.182331 -386.999820 -386.991534 -386.990590 -387.032821  33.093 -1981.541018 -1995.006106 -2006.861006 -1839.623582
64493    gdb_64494              CC1(C2CO2)C2CC1C2       2.93045    1.513380    1.196310   1.6678   82.35 -0.2604  0.0906  0.3510  1104.2856  0.182783 -387.007569 -386.999373 -386.998429 -387.040343  32.414 -1986.403585 -1999.925149 -2011.780049 -1844.343705
64494    gdb_64495              CC1(C2CO2)C2CC1O2       3.43536    1.314370    1.146480   2.2953   75.36 -0.2403  0.0812  0.3215  1114.5522  0.158486 -422.924199 -422.916230 -422.915286 -422.956691  31.300 -1797.754927 -1809.641202 -1820.310110 -1668.633027
64495    gdb_64496              CC1(C2CO2)C2CN1C2       3.03067    1.534210    1.216420   2.1154   78.82 -0.2268  0.0781  0.3049  1073.9411  0.171114 -403.033392 -403.025270 -403.024326 -403.066138  31.670 -1854.003578 -1866.682398 -1877.944302 -1718.303502
64496    gdb_64497              OC1(C2CC2)C2CC1C2       3.45125    1.296830    1.159710   1.2685   83.03 -0.2559  0.0718  0.3277  1151.5639  0.183449 -387.018400 -387.010371 -387.009427 -387.050988  32.804 -1993.200135 -2006.826493 -2018.681393 -1851.023538
64497    gdb_64498              OC1(C2CC2)C2CC1O2       3.50260    1.311310    1.164390   1.6733   75.90 -0.2359  0.0573  0.2932  1113.9047  0.158518 -422.934459 -422.926473 -422.925529 -422.966943  31.897 -1804.193169 -1816.068777 -1826.737685 -1675.066250
64498    gdb_64499              OC1(C2CN2)C2CC1C2       3.34570    1.374870    1.174050   1.2698   78.59 -0.2382  0.0668  0.3050  1106.3989  0.172517 -403.058184 -403.050338 -403.049394 -403.091119  31.575 -1869.560782 -1882.412793 -1893.674697 -1733.979304
64499    gdb_64500              OC1(C2CN2)C2CC1O2       3.55695    1.325270    1.171860   2.4434   72.05 -0.2378  0.0407  0.2785  1084.3312  0.147409 -438.972973 -438.965059 -438.964115 -439.005524  30.931 -1679.756879 -1690.788488 -1700.864400 -1557.049377
64500    gdb_64501              OC1(C2CO2)C2CC1C2       3.05197    1.520030    1.219910   1.5494   75.17 -0.2588  0.0680  0.3268  1056.9478  0.159357 -422.940009 -422.932194 -422.931250 -422.972333  31.119 -1807.675844 -1819.658756 -1830.327664 -1678.448523
64501    gdb_64502              OC1(C2CO2)C2CC1O2       3.68762    1.331180    1.180630   0.8638   68.42 -0.2439  0.0691  0.3130  1059.8627  0.135274 -458.861099 -458.853683 -458.852739 -458.892953  29.491 -1621.825876 -1632.281431 -1641.764347 -1505.418564
64502    gdb_64503              CC1(C2CC2)C2CCC12       3.78577    1.066850    1.041590   0.2140   89.91 -0.2393  0.0887  0.3281  1299.5949  0.206491 -351.111026 -351.102254 -351.101310 -351.144455  34.949 -2187.657016 -2202.594868 -2215.635760 -2032.893217
64503    gdb_64504              CC1(C2CC2)C2COC12       3.38417    1.219730    1.095410   1.7138   81.93 -0.2303  0.0784  0.3088  1199.0520  0.182366 -387.028121 -387.019621 -387.018677 -387.061072  33.375 -1999.300150 -2012.630951 -2024.485851 -1857.351339
64504    gdb_64505              CC1(C2CCC12)N1CC1       3.31896    1.261330    1.136820   1.1295   86.33 -0.2155  0.0943  0.3097  1191.6055  0.194440 -367.144382 -367.135828 -367.134884 -367.177137  34.129 -2059.984035 -2074.169504 -2086.617400 -1911.174668
64505    gdb_64506              CC1(C2CO2)C2CCC12       3.30010    1.236070    1.110370   1.4816   82.20 -0.2500  0.0874  0.3374  1191.5893  0.182384 -387.036701 -387.028166 -387.027222 -387.069685  33.235 -2004.684177 -2017.993015 -2029.847915 -1862.756074
64506    gdb_64507              CC1(C2CO2)C2CCN12       3.48071    1.248280    1.124610   2.6797   78.73 -0.2300  0.0801  0.3101  1160.2453  0.170815 -403.075470 -403.067098 -403.066154 -403.108380  32.326 -1880.407902 -1892.929844 -1904.191748 -1744.810737
64507    gdb_64508              CC1(C2CO2)C2COC12       3.53113    1.213780    1.092530   2.6986   74.84 -0.2394  0.0718  0.3113  1158.7611  0.158238 -422.949699 -422.941320 -422.940376 -422.983294  31.671 -1813.756406 -1825.385403 -1836.054311 -1685.326649
64508    gdb_64509              CC1(C2COC12)N1CC1       3.44710    1.275590    1.141230   2.3386   78.99 -0.2180  0.0777  0.2957  1144.3913  0.170242 -403.059214 -403.050843 -403.049899 -403.092006  32.613 -1870.207116 -1882.729685 -1893.991589 -1734.535905
64509    gdb_64510              OC1(C2CC2)C2CCC12       4.02576    1.093120    1.080960   1.2963   82.93 -0.2411  0.0672  0.3083  1238.1304  0.182699 -387.042869 -387.034353 -387.033409 -387.075870  33.777 -2008.554653 -2021.875414 -2033.730314 -1866.637217
64510    gdb_64511              OC1(C2CC2)C2COC12       4.23768    1.109870    1.089930   1.5369   75.55 -0.2258  0.0604  0.2861  1185.2598  0.159031 -422.957970 -422.949909 -422.948965 -422.990579  31.768 -1818.946533 -1830.775078 -1841.443986 -1689.898052
64511    gdb_64512              OC1(C2CN2)C2CCC12       4.10205    1.103530    1.088320   2.4272   79.20 -0.2336  0.0571  0.2907  1206.4737  0.171818 -403.084342 -403.076048 -403.075104 -403.117103  32.623 -1885.975162 -1898.546050 -1909.807954 -1750.284498
64512    gdb_64513              OC1(C2CN2)C2COC12       4.32363    1.119180    1.096390   1.7517   71.79 -0.2285  0.0508  0.2793  1154.4899  0.147945 -438.998783 -438.990864 -438.989920 -439.031303  30.767 -1695.952887 -1706.981357 -1717.057269 -1573.225931
64513    gdb_64514              OC1(C2CO2)C2CCC12       3.52004    1.232330    1.129180   1.7173   75.08 -0.2477  0.0641  0.3117  1146.5810  0.158762 -422.964188 -422.955925 -422.954981 -422.996958  32.014 -1822.848384 -1834.550172 -1845.219080 -1693.900932
64514    gdb_64515              OC1(C2CO2)C2COC12       4.40316    1.112880    1.093070   2.0572   68.66 -0.2345  0.0601  0.2946  1140.5777  0.135053 -458.877482 -458.869668 -458.868724 -458.909854  30.059 -1632.106356 -1642.312162 -1651.795078 -1516.024093
64515    gdb_64516             CC1(C=O)C2C3C1CN23       2.72623    1.766370    1.362180   2.7414   74.54 -0.2399 -0.0274  0.2126   978.6208  0.147018 -401.884044 -401.876247 -401.875303 -401.916215  30.207 -1760.628984 -1771.734638 -1781.810550 -1637.939052
64516    gdb_64517             CC1(C=O)C2C3CC1C23       3.45871    1.405360    1.253710   3.0692   79.03 -0.2383 -0.0144  0.2239  1051.4395  0.159046 -385.850566 -385.842702 -385.841758 -385.882799  30.990 -1888.225409 -1900.178201 -1910.847109 -1759.197009
64517    gdb_64518             CC1(C=O)C2C3CC1N23       3.54073    1.413780    1.258640   2.9469   75.09 -0.2438 -0.0232  0.2207  1031.8255  0.147632 -401.898765 -401.890992 -401.890048 -401.930971  30.031 -1769.866544 -1780.987259 -1791.063171 -1647.198575
64518    gdb_64519             CC1(C=O)C2C3CN1C23       3.53664    1.452960    1.289300   3.4093   75.26 -0.2353 -0.0223  0.2130  1014.8108  0.146988 -401.877582 -401.869809 -401.868865 -401.909813  30.332 -1756.574021 -1767.694736 -1777.770648 -1633.921739
64519    gdb_64520             CC1(C=O)C2C3OC1C23       2.88591    1.712460    1.398380   2.0517   71.18 -0.2411 -0.0271  0.2140   954.3459  0.134212 -421.762736 -421.754963 -421.754018 -421.794974  29.802 -1696.778061 -1707.010223 -1716.492511 -1580.867736
64520    gdb_64521             CC1(C=O)C2CC3C2N13       2.96793    1.630100    1.405610   2.3792   74.70 -0.2460 -0.0266  0.2194   978.6492  0.146819 -401.887488 -401.879612 -401.878668 -401.920024  30.303 -1762.790125 -1773.846206 -1783.922118 -1640.329234
64521    gdb_64522             OC1(C=O)C2C3C1CN23       3.53159    1.462600    1.287200   1.5099   68.20 -0.2417 -0.0513  0.1904   981.5581  0.123936 -437.810933 -437.803683 -437.802738 -437.842615  28.505 -1578.417941 -1588.089110 -1596.978402 -1468.536095
64522    gdb_64523             OC1(C=O)C2C3CC1C23       3.69766    1.422540    1.285350   2.6435   72.50 -0.2563 -0.0328  0.2236  1000.9199  0.136092 -421.786242 -421.779029 -421.778085 -421.817695  29.079 -1711.528287 -1722.111854 -1731.594770 -1595.125368
64523    gdb_64524             OC1(C=O)C2C3CC1N23       3.78928    1.430150    1.289310   1.4638   68.64 -0.2602 -0.0415  0.2187   981.8151  0.124646 -437.833500 -437.826387 -437.825443 -437.864926  28.086 -1592.578936 -1602.336074 -1611.225994 -1482.536448
64524    gdb_64525             OC1(C=O)C2C3OC1C23       3.81757    1.441210    1.297330   3.2773   65.67 -0.2460 -0.0405  0.2055   959.3478  0.111581 -457.695146 -457.688146 -457.687202 -457.726476  27.723 -1518.031495 -1526.970988 -1535.267912 -1414.666330
64525    gdb_64526             CC1(C=O)C2C3CC2C13       2.94964    1.597780    1.216080   2.5168   80.00 -0.2414 -0.0220  0.2193  1057.6106  0.158217 -385.823357 -385.815408 -385.814463 -385.855718  30.925 -1871.151517 -1883.050970 -1893.719251 -1742.203437
64526    gdb_64527             CC1(C=O)C2C3CC2N13       3.06077    1.611440    1.247160   2.2377   76.44 -0.2414 -0.0314  0.2100  1026.4516  0.146229 -401.855573 -401.847637 -401.846693 -401.888099  30.372 -1742.763175 -1753.781606 -1763.857518 -1620.296009
64527    gdb_64528             CC1(C=O)C2C3CN2C13       3.95411    1.323090    1.130980   3.5082   76.80 -0.2316 -0.0249  0.2067  1089.7663  0.146756 -401.855223 -401.847412 -401.846468 -401.887482  30.130 -1742.543547 -1753.640416 -1763.716328 -1619.908836
64528    gdb_64529             CC1(C=O)C2C3OC2C13       2.92604    1.661490    1.228790   3.1306   71.97 -0.2391 -0.0354  0.2037  1008.0641  0.133569 -421.735676 -421.727801 -421.726857 -421.768559  29.826 -1679.797667 -1689.965823 -1699.448739 -1564.292086
64529    gdb_64530             OC1(C=O)C2C3CC2C13       4.30027    1.284780    1.129000   2.4541   73.75 -0.2609 -0.0388  0.2221  1074.1188  0.135536 -421.756825 -421.749556 -421.748612 -421.788422  28.991 -1693.068855 -1703.617282 -1713.100198 -1576.756297
64530    gdb_64531             OC1(C=O)C2C3CN2C13       4.31858    1.320670    1.151260   2.1938   70.12 -0.2440 -0.0430  0.2010  1042.6039  0.123768 -437.786175 -437.779008 -437.778064 -437.817703  28.214 -1562.882073 -1572.605325 -1581.495245 -1452.903591
64531    gdb_64532             OC1(C=O)C2C3OC2C13       4.42976    1.276440    1.128080   1.0088   66.05 -0.2447 -0.0474  0.1973  1033.9783  0.110892 -457.667592 -457.660477 -457.659533 -457.699137  27.894 -1500.741112 -1509.608441 -1517.905365 -1397.510861
64532    gdb_64533             CC1(C=O)C2C3CC3C12       3.98345    1.205810    1.072260   3.1950   80.01 -0.2237 -0.0205  0.2032  1153.0087  0.158662 -385.820717 -385.812723 -385.811779 -385.852949  31.843 -1869.494893 -1881.366108 -1892.035016 -1740.465865
64533    gdb_64534             CC1(C=O)C2C3CC3N12       4.08248    1.235570    1.096310   3.3812   76.41 -0.2311 -0.0284  0.2028  1119.8604  0.146623 -401.858147 -401.850219 -401.849275 -401.890394  31.143 -1744.378384 -1755.401834 -1765.477746 -1621.736142
64534    gdb_64535             CC1(C=O)C2C3CN3C12       4.05483    1.222830    1.085880   2.3057   77.44 -0.2392 -0.0284  0.2108  1122.9650  0.146936 -401.858556 -401.850692 -401.849748 -401.890709  30.926 -1744.635035 -1755.698646 -1765.774558 -1621.933807
64535    gdb_64536             CC1(C=O)C2C3NC3C12       4.02874    1.236830    1.097000   4.5719   76.55 -0.2209 -0.0196  0.2013  1114.8402  0.146667 -401.861087 -401.853115 -401.852171 -401.893399  31.209 -1746.223260 -1757.219100 -1767.295012 -1623.621807
64536    gdb_64537             CC1(C=O)C2C3OC3C12       4.07832    1.250900    1.110800   3.6614   72.36 -0.2452 -0.0270  0.2183  1086.8514  0.133914 -421.746874 -421.738978 -421.738034 -421.779192  30.443 -1686.824513 -1696.979491 -1706.462407 -1570.964389
64537    gdb_64538             OC1(C=O)C2C3CC3C12       4.25664    1.243040    1.115800   2.6342   73.78 -0.2266 -0.0377  0.1888  1090.6730  0.134882 -421.754888 -421.747298 -421.746353 -421.786747  30.307 -1691.853370 -1702.200366 -1711.682655 -1575.705219
64538    gdb_64539             OC1(C=O)C2C3CN3C12       4.35071    1.258320    1.128740   1.8198   71.52 -0.2366 -0.0452  0.1914  1061.8212  0.123327 -437.792548 -437.785128 -437.784184 -437.824268  29.278 -1566.881188 -1576.445680 -1585.335600 -1457.023187
64539    gdb_64540             OC1(C=O)C2C3NC3C12       3.72405    1.398280    1.185890   4.4028   68.80 -0.2270 -0.0264  0.2006  1021.8532  0.123236 -437.798117 -437.790733 -437.789789 -437.829867  29.240 -1570.375785 -1579.962868 -1588.852788 -1460.536610
64540    gdb_64541             OC1(C=O)C2C3OC3C12       4.38661    1.268180    1.141000   3.8268   66.39 -0.2483 -0.0434  0.2049  1038.4161  0.110366 -457.672481 -457.665130 -457.664186 -457.704172  28.765 -1503.809003 -1512.528241 -1520.825165 -1400.670369
64541    gdb_64542            CC1(C=O)C2CC(=O)C12       3.76479    1.073370    1.049530   2.5555   75.17 -0.2543 -0.0444  0.2099  1179.6415  0.133989 -421.829242 -421.820803 -421.819859 -421.862412  31.382 -1738.511174 -1748.325415 -1757.808331 -1623.185688
64542    gdb_64543            CC1(C=O)C2CC(=O)N12       3.73063    1.143280    1.095000   3.4993   70.60 -0.2576 -0.0510  0.2066  1126.1657  0.122079 -437.875787 -437.867396 -437.866452 -437.909008  30.713 -1619.114410 -1628.069590 -1636.959510 -1510.198300
64543    gdb_64544              CC1(C=O)C2N1CC2=O       3.88250    1.085870    1.068010   1.2913   71.57 -0.2565 -0.0544  0.2021  1151.0850  0.121927 -437.863009 -437.854644 -437.853699 -437.896208  30.705 -1611.096100 -1620.067596 -1628.956888 -1502.166185
64544    gdb_64545            CC1(C=O)C2NC(=O)C12       3.36986    1.220130    1.116840   3.3848   70.98 -0.2550 -0.0514  0.2035  1105.1334  0.122664 -437.887217 -437.878837 -437.877893 -437.920348  30.768 -1626.286837 -1635.248921 -1644.138841 -1517.314252
64545    gdb_64546            CC1(C=O)C2OC(=N)C12       4.12205    1.086130    1.048620   1.9121   72.81 -0.2653 -0.0471  0.2182  1156.9004  0.122481 -437.863838 -437.855566 -437.854622 -437.896804  30.577 -1611.616304 -1620.646159 -1629.536079 -1502.540180
64546    gdb_64547            CC1(C=O)C2OC(=O)C12       3.43364    1.232450    1.114430   2.8614   66.54 -0.2743 -0.0597  0.2146  1088.0393  0.110242 -457.767086 -457.758902 -457.757957 -457.800122  29.645 -1563.174492 -1571.371015 -1579.667311 -1460.879858
64547    gdb_64548            OC1(C=O)C2CC(=O)C12       3.99119    1.099940    1.080740   3.3445   68.97 -0.2528 -0.0566  0.1962  1124.2230  0.110562 -457.758017 -457.750103 -457.749159 -457.790651  29.748 -1557.483613 -1565.849563 -1574.146487 -1454.936720
64548    gdb_64549            OC1(C=O)C2NC(=O)C12       4.17476    1.126190    1.078850   3.3894   65.54 -0.2570 -0.0631  0.1940  1094.8566  0.099607 -473.814474 -473.806745 -473.805801 -473.846898  28.890 -1444.306717 -1451.899576 -1459.603504 -1348.005421
64549    gdb_64550            OC1(C=O)C2OC(=N)C12       4.37833    1.107540    1.075030   2.8228   67.15 -0.2618 -0.0616  0.2003  1106.6313  0.098971 -473.787375 -473.779626 -473.778681 -473.819830  28.944 -1427.301851 -1434.882160 -1442.585460 -1331.020008
64550    gdb_64551            OC1(C=O)C2OC(=O)C12       4.43114    1.105210    1.071540   4.1538   61.26 -0.2793 -0.0718  0.2075  1087.1838  0.086903 -493.689829 -493.682233 -493.681288 -493.722229  27.932 -1378.361797 -1385.149561 -1392.259866 -1288.783004
64551    gdb_64552              CC1(C=O)C2CC1C2=O       2.71717    1.541000    1.127370   3.3228   73.65 -0.2552 -0.0371  0.2181  1073.7593  0.134215 -421.797533 -421.789251 -421.788307 -421.830488  31.073 -1718.613492 -1728.526251 -1738.009167 -1603.153091
64552    gdb_64553              CC1(C=O)C2NC1C2=O       2.31733    1.954120    1.234740   3.7890   70.31 -0.2530 -0.0449  0.2081   996.6653  0.122498 -437.830781 -437.822569 -437.821625 -437.863894  30.330 -1590.872739 -1599.940245 -1608.830165 -1481.888859
64553    gdb_64554              CC1(C=O)C2OC1C2=O       2.29173    1.959720    1.229620   4.1281   66.16 -0.2633 -0.0509  0.2124   986.6203  0.109198 -457.702291 -457.694087 -457.693143 -457.735307  30.016 -1522.515047 -1530.699019 -1538.995943 -1420.207862
64554    gdb_64555              OC1(C=O)C2CC1C2=O       2.90176    1.527540    1.144010   1.4687   66.72 -0.2515 -0.0557  0.1958  1026.5576  0.111162 -457.730299 -457.722670 -457.721726 -457.762453  29.248 -1540.090319 -1548.635109 -1556.932033 -1437.242221
64555    gdb_64556              OC1(C=O)C2NC1C2=O       3.00998    1.490070    1.131250   0.5140   63.94 -0.2585 -0.0610  0.1975  1018.8312  0.099444 -473.757870 -473.750327 -473.749383 -473.789936  28.585 -1408.787198 -1416.496773 -1424.200701 -1312.261254
64556    gdb_64557              OC1(C=O)C2OC1C2=O       2.99856    1.493630    1.125820   1.0341   59.52 -0.2683 -0.0694  0.1989  1007.6906  0.086033 -493.627719 -493.620120 -493.619175 -493.659932  28.341 -1339.387213 -1346.173095 -1353.283399 -1249.691076
64557    gdb_64558              CC1(C=O)C2CC1C=C2       2.48343    1.859190    1.392550   2.5140   79.29 -0.2282 -0.0173  0.2109   990.8390  0.158602 -385.860756 -385.852653 -385.851709 -385.893435  31.632 -1894.619726 -1906.422543 -1917.091451 -1765.871194
64558    gdb_64559              CC1(C=O)C2OC1C=C2       2.49875    1.911390    1.397820   1.5407   71.75 -0.2440 -0.0286  0.2153   953.2633  0.134294 -421.779177 -421.771310 -421.770366 -421.811502  30.320 -1707.094936 -1717.268112 -1726.751028 -1591.239205
64559    gdb_64560              OC1(C=O)C2CC1C=C2       3.04265    1.597000    1.310830   2.1538   73.66 -0.2343 -0.0425  0.1917   984.5647  0.136192 -421.797643 -421.790372 -421.789428 -421.829100  29.552 -1718.682518 -1729.229689 -1738.712605 -1602.282108
64560    gdb_64561              OC1(C=O)C2NC1C=C2       3.09278    1.605380    1.313650   3.2304   70.38 -0.2293 -0.0481  0.1812   965.2188  0.124798 -437.832140 -437.825014 -437.824070 -437.863491  28.727 -1591.725524 -1601.474504 -1610.364424 -1481.635973
64561    gdb_64562              OC1(C=O)C2OC1C=C2       3.14217    1.598040    1.307360   2.7943   66.18 -0.2535 -0.0546  0.1989   952.4614  0.111630 -457.709878 -457.702769 -457.701825 -457.741278  28.285 -1527.275957 -1536.147052 -1544.443976 -1423.954718
64562    gdb_64563               CC1(C=O)C2CC1CC2       2.33273    1.817690    1.361590   2.5046   81.70 -0.2426 -0.0204  0.2222  1039.6537  0.183500 -387.091024 -387.082795 -387.081851 -387.123508  32.578 -2038.772348 -2052.273205 -2064.128105 -1896.530491
64563    gdb_64564               CC1(C=O)C2CC1OC2       2.42427    1.847650    1.382770   2.9828   74.56 -0.2445 -0.0217  0.2228   994.8423  0.159147 -423.007775 -422.999692 -422.998747 -423.040250  31.249 -1850.199619 -1862.014358 -1872.682639 -1721.067052
64564    gdb_64565               CC1(C=O)C2CCC1O2       3.19775    1.412270    1.231690   2.8393   75.09 -0.2389 -0.0210  0.2179  1065.4777  0.159351 -423.017472 -423.009409 -423.008464 -423.050004  31.285 -1856.284574 -1868.111863 -1878.780144 -1727.187775
64565    gdb_64566               OC1(C=O)C2CC1CC2       2.87823    1.528440    1.273440   2.4885   75.50 -0.2517 -0.0430  0.2087  1041.5004  0.160564 -423.022405 -423.014813 -423.013868 -423.054227  30.826 -1859.380076 -1871.502922 -1882.171202 -1729.837745
64566    gdb_64567               OC1(C=O)C2CC1OC2       2.98170    1.564800    1.289430   1.8885   68.63 -0.2408 -0.0471  0.1937   994.9211  0.136236 -458.939291 -458.931891 -458.930946 -458.970991  29.430 -1670.892060 -1681.357655 -1690.839943 -1554.388111
64567    gdb_64568               OC1(C=O)C2CCC1O2       3.35425    1.442030    1.270040   1.2700   68.82 -0.2567 -0.0402  0.2164  1012.1207  0.136296 -458.954571 -458.947153 -458.946209 -458.986273  29.359 -1680.480397 -1690.934697 -1700.417613 -1563.977704
64568    gdb_64569              CC1(C=O)C2CC2C1=O       2.13286    1.582100    1.455620   3.1223   73.54 -0.2456 -0.0471  0.1986  1025.0845  0.133835 -421.826710 -421.818096 -421.817152 -421.860043  31.617 -1736.922322 -1746.626748 -1756.109664 -1621.699119
64569    gdb_64570              CC1(C=O)C2CN2C1=O       2.24763    1.563070    1.450030   4.0019   69.67 -0.2530 -0.0532  0.1998  1004.9761  0.122281 -437.870923 -437.862453 -437.861509 -437.904159  30.681 -1616.062206 -1624.967813 -1633.857733 -1507.155509
64570    gdb_64571              CC1(C=O)C2NC2C1=O       2.15810    1.593100    1.453890   2.5831   70.09 -0.2477 -0.0521  0.1957  1004.5874  0.122090 -437.860096 -437.851557 -437.850613 -437.893407  30.983 -1609.268166 -1618.130475 -1627.020395 -1500.408532
64571    gdb_64572              CC1(C=O)C2OC2C1=O       2.17782    1.595310    1.465750   1.4712   66.01 -0.2564 -0.0616  0.1949   985.1057  0.109246 -457.739758 -457.731283 -457.730339 -457.773124  30.251 -1546.025926 -1554.039844 -1562.336768 -1443.938370
64572    gdb_64573              CC1(C=O)N2CC2C1=O       2.54247    1.542320    1.287500   3.8092   70.42 -0.2513 -0.0581  0.1932  1023.9008  0.121814 -437.861032 -437.852506 -437.851562 -437.894398  30.899 -1609.855514 -1618.725981 -1627.615901 -1501.030393
64573    gdb_64574              OC1(C=O)C2CC2C1=O       2.65502    1.512460    1.256110   3.9936   67.56 -0.2433 -0.0573  0.1860  1015.9511  0.110809 -457.754955 -457.746975 -457.746031 -457.787591  29.759 -1555.562181 -1563.886715 -1572.183639 -1453.016542
64574    gdb_64575              OC1(C=O)C2CN2C1=N       2.77751    1.478880    1.285780   2.2024   68.05 -0.2585 -0.0604  0.1980  1006.0345  0.111633 -453.900327 -453.892459 -453.891515 -453.932818  29.503 -1485.909309 -1494.303497 -1502.600421 -1382.912492
64575    gdb_64576              OC1(C=O)C2CN2C1=O       2.78865    1.485010    1.280060   3.3131   63.56 -0.2583 -0.0670  0.1913   992.0133  0.099206 -473.798443 -473.790626 -473.789682 -473.830941  28.803 -1434.247121 -1441.784759 -1449.488687 -1337.992260
64576    gdb_64577              OC1(C=O)C2NC2C1=O       2.67179    1.512450    1.261600   4.8297   64.28 -0.2423 -0.0637  0.1785   997.5421  0.098914 -473.782383 -473.774489 -473.773545 -473.814954  29.168 -1424.169326 -1431.658646 -1439.362574 -1327.960274
64577    gdb_64578              OC1(C=O)C2OC2C1=O       2.70426    1.510770    1.261420   3.6726   60.43 -0.2502 -0.0731  0.1771   980.4568  0.086127 -493.661828 -493.654018 -493.653074 -493.694405  28.395 -1360.790917 -1367.444395 -1374.555327 -1271.323194
64578    gdb_64579              CC1(C=O)C2C=CCN12       3.84736    1.189070    1.166490   3.4435   78.74 -0.2276 -0.0289  0.1987  1113.2161  0.147087 -401.940556 -401.932442 -401.931498 -401.973059  31.092 -1796.090773 -1806.997507 -1817.073419 -1673.609174
64579    gdb_64580              CC1(C=O)C2CC=CC12       3.73647    1.157450    1.137840   3.2581   82.48 -0.2362 -0.0211  0.2151  1149.6944  0.159118 -385.905169 -385.896890 -385.895946 -385.937868  31.838 -1922.489283 -1934.181658 -1944.850566 -1793.753302
64580    gdb_64581              CC1(C=O)C2CN=CN12       3.99925    1.191200    1.158360   1.4883   73.93 -0.2508 -0.0433  0.2075  1093.0340  0.135804 -418.000348 -417.992287 -417.991343 -418.033008  30.029 -1685.006620 -1695.057431 -1704.540347 -1569.000913
64581    gdb_64582              CC1(C=O)C2OC=NC12       3.97773    1.215290    1.180760   2.5038   70.19 -0.2565 -0.0312  0.2253  1061.2773  0.123894 -437.889450 -437.881513 -437.880569 -437.922397  29.025 -1627.688065 -1636.928135 -1645.818055 -1518.600018
64582    gdb_64583              OC1(C=O)C2CC=CC12       3.93809    1.194820    1.183530   2.4183   76.95 -0.2277 -0.0344  0.1933  1090.0413  0.135773 -421.832580 -421.824832 -421.823888 -421.864733  30.169 -1740.605800 -1750.853649 -1760.336565 -1624.642136
64583    gdb_64584              OC1(C=O)C2OC=NC12       4.22494    1.250590    1.228290   2.3404   64.79 -0.2431 -0.0448  0.1983  1004.4606  0.100396 -473.813386 -473.806023 -473.805078 -473.845386  27.470 -1443.623988 -1451.446515 -1459.149815 -1347.056628
64584    gdb_64585               CC1(C=O)C2CCCC12       3.44813    1.114380    1.098190   3.3915   83.49 -0.2434 -0.0116  0.2318  1219.9215  0.183030 -387.111269 -387.102284 -387.101340 -387.145626  33.416 -2051.476268 -2064.502727 -2076.357628 -1910.409735
64585    gdb_64586               CC1(C=O)C2CCCN12       3.52107    1.159070    1.133540   3.5391   79.68 -0.2360 -0.0200  0.2160  1174.0480  0.171464 -403.147939 -403.139443 -403.138499 -403.180901  32.472 -1925.882852 -1938.326983 -1949.588887 -1790.318318
64586    gdb_64587               CC1(C=O)C2CCOC12       3.59655    1.148070    1.122380   3.5189   76.71 -0.2383 -0.0179  0.2205  1160.4003  0.159176 -423.027464 -423.018956 -423.018012 -423.060654  31.754 -1862.554644 -1874.102692 -1884.771600 -1733.870745
64587    gdb_64588               CC1(C=O)C2COCC12       3.63281    1.147520    1.115990   2.7589   76.65 -0.2488 -0.0193  0.2295  1157.3847  0.159235 -423.032204 -423.023785 -423.022841 -423.065128  31.654 -1865.529036 -1877.132933 -1887.801841 -1736.678221
64588    gdb_64589               CC1(C=O)C2OCOC12       3.92878    1.140880    1.120210   3.0311   69.84 -0.2482 -0.0288  0.2194  1124.6173  0.134459 -458.945457 -458.936956 -458.936011 -458.979368  30.440 -1674.761280 -1684.535988 -1694.018276 -1559.644754
64589    gdb_64590               OC1(C=O)C2CCCC12       3.78951    1.123020    1.116650   2.4574   77.60 -0.2471 -0.0299  0.2172  1171.8787  0.159871 -423.040149 -423.031917 -423.030973 -423.073172  31.609 -1870.514595 -1882.235836 -1892.904744 -1741.725903
64590    gdb_64591               OC1(C=O)C2CCOC12       3.75914    1.188720    1.171400   2.7262   71.26 -0.2292 -0.0331  0.1960  1098.2949  0.135688 -458.955477 -458.947466 -458.946522 -458.988098  30.226 -1681.048920 -1691.131107 -1700.614023 -1565.122908
64591    gdb_64592               OC1(C=O)C2COCC12       3.83454    1.176990    1.157100   2.9251   70.77 -0.2520 -0.0367  0.2152  1101.4134  0.135571 -458.957778 -458.949773 -458.948829 -458.990401  30.050 -1682.492819 -1692.578771 -1702.061687 -1566.568061
64592    gdb_64593               OC1(C=O)C2OCOC12       3.96865    1.204010    1.180000   1.9777   64.08 -0.2461 -0.0422  0.2039  1053.2108  0.111401 -494.868730 -494.860925 -494.859981 -494.901254  28.771 -1490.281164 -1498.714885 -1507.011809 -1387.409221
64593    gdb_64594              CC1(C=O)C=CC2CC12       3.05116    1.338630    1.241320   2.8220   80.75 -0.2318 -0.0307  0.2011  1092.2064  0.158788 -385.898117 -385.889748 -385.888803 -385.931081  32.191 -1918.064090 -1929.699989 -1940.368270 -1789.494398
64594    gdb_64595              CC1(C=O)C=CC2CN12       3.09032    1.408970    1.278140   3.1771   77.22 -0.2268 -0.0340  0.1928  1049.4072  0.146718 -401.935859 -401.927599 -401.926655 -401.968692  31.469 -1793.143363 -1803.958481 -1814.034393 -1670.868842
64595    gdb_64596              CC1(C=O)C=CC2NC12       2.81651    1.459260    1.280230   2.5643   76.85 -0.2392 -0.0229  0.2163  1050.5274  0.147256 -401.934684 -401.926491 -401.925547 -401.967492  31.356 -1792.406040 -1803.263201 -1813.339113 -1670.115831
64596    gdb_64597              CC1(C=O)C=CC2OC12       2.83814    1.470570    1.288480   0.8895   72.65 -0.2520 -0.0311  0.2209  1029.0270  0.134497 -421.817456 -421.809341 -421.808397 -421.850267  30.623 -1731.115353 -1741.132907 -1750.615823 -1615.564591
64597    gdb_64598              CC1(C=O)N=CN2CC12       2.69866    1.496390    1.434570   2.6371   72.54 -0.2497 -0.0348  0.2149   999.8903  0.135593 -417.996918 -417.988873 -417.987929 -418.029557  30.216 -1682.854264 -1692.915116 -1702.398032 -1566.835380
64598    gdb_64599              OC1(C=O)C=CC2CC12       3.24899    1.347210    1.253720   2.6028   73.75 -0.2393 -0.0440  0.1953  1048.0888  0.135686 -421.826306 -421.818512 -421.817568 -421.858610  30.427 -1736.668808 -1746.887792 -1756.370708 -1620.799899
64599    gdb_64600              OC1(C=O)C=CC2NC12       3.29363    1.356980    1.260250   3.4120   70.22 -0.2392 -0.0493  0.1898  1026.0567  0.124171 -437.860325 -437.852669 -437.851725 -437.892490  29.648 -1609.411865 -1618.828265 -1627.718185 -1499.833106
64600    gdb_64601              OC1(C=O)C=CC2OC12       3.32909    1.364020    1.270330   3.1985   66.33 -0.2578 -0.0582  0.1997  1004.7527  0.111425 -457.742496 -457.734939 -457.733995 -457.774624  28.874 -1547.744046 -1556.334017 -1564.630941 -1444.879633
64601    gdb_64602               CC1(C=O)C=CCC1=O       2.14572    1.610550    1.335430   2.5011   74.30 -0.2459 -0.0464  0.1995  1048.6055  0.133803 -421.867322 -421.858533 -421.857589 -421.901285  31.882 -1762.406717 -1772.001330 -1781.484246 -1647.578845
64602    gdb_64603               CC1(C=O)C=CNC1=O       2.26995    1.609060    1.333680   3.3324   70.56 -0.2278 -0.0343  0.1935  1019.3722  0.123106 -437.938668 -437.930024 -437.929080 -437.972206  31.424 -1658.572803 -1667.369224 -1676.259144 -1549.855614
64603    gdb_64604               CC1(C=O)N=CNC1=N       2.47719    1.580360    1.305260   5.7479   72.08 -0.2402 -0.0310  0.2092  1016.3726  0.123594 -434.097244 -434.088561 -434.087617 -434.130912  31.335 -1597.205560 -1605.976881 -1614.866801 -1488.209757
64604    gdb_64605               CC1(C=O)N=CNC1=O       2.48547    1.590000    1.317750   4.7078   67.17 -0.2552 -0.0412  0.2140   995.4794  0.111624 -454.000298 -453.991835 -453.990891 -454.033870  30.142 -1548.642011 -1556.662831 -1564.959755 -1446.323531
64605    gdb_64606               CC1(C=O)N=COC1=O       2.19458    1.730960    1.510930   3.4048   62.45 -0.2710 -0.0551  0.2159   943.8103  0.099123 -473.873506 -473.865299 -473.864354 -473.906959  28.844 -1481.349829 -1488.642738 -1496.346039 -1385.694239
64606    gdb_64607               OC1(C=O)C=CCC1=O       2.54302    1.530850    1.261210   4.0256   68.43 -0.2464 -0.0610  0.1855  1021.3668  0.110679 -457.792226 -457.784086 -457.783142 -457.825263  30.126 -1578.950068 -1587.174201 -1595.471125 -1476.656061
64607    gdb_64608               OC1(C=O)C=CNC1=N       2.59139    1.570630    1.278860   4.9942   69.56 -0.2233 -0.0384  0.1849  1002.7107  0.111880 -453.959039 -453.950818 -453.949874 -453.991915  30.780 -1522.751617 -1530.924295 -1539.221219 -1419.996391
64608    gdb_64609               OC1(C=O)C=CNC1=O       2.57920    1.580540    1.292110   4.7710   64.81 -0.2378 -0.0482  0.1897   982.7418  0.099941 -473.862327 -473.854339 -473.853394 -473.895015  29.608 -1474.334906 -1481.765240 -1489.468540 -1378.199272
64609    gdb_64610              CC1(C=CC2CC12)C#C       2.77158    1.416510    1.322160   0.6633   86.25 -0.2340  0.0102  0.2442  1078.7061  0.158696 -348.716796 -348.708444 -348.707500 -348.749138  33.468 -1940.959383 -1952.606578 -1963.275486 -1812.255405
64610    gdb_64611              CC1(C=CC2CC12)C#N       2.77957    1.427650    1.332120   4.1516   80.63 -0.2527 -0.0086  0.2442  1052.0495  0.148526 -364.825819 -364.817836 -364.816892 -364.857981  31.316 -1860.768125 -1871.757691 -1881.833603 -1738.328569
64611    gdb_64612              CC1(C=CC2CN12)C#C       2.81506    1.483490    1.362530   1.6517   82.94 -0.2282  0.0014  0.2296  1038.2214  0.146682 -364.752126 -364.743936 -364.742991 -364.784307  32.620 -1814.525105 -1825.384775 -1835.460060 -1692.097471
64612    gdb_64613              CC1(C=CC2CN12)C#N       2.82273    1.493410    1.373560   4.9547   77.31 -0.2476 -0.0179  0.2297  1012.3809  0.136447 -380.860210 -380.852367 -380.851423 -380.892235  30.521 -1733.744616 -1743.932852 -1753.415768 -1617.596465
64613    gdb_64614              CC1(C=CC2NC12)C#C       2.82428    1.424920    1.331250   1.2494   82.65 -0.2384  0.0034  0.2418  1054.8052  0.147353 -364.756473 -364.748271 -364.747327 -364.788724  32.602 -1817.252886 -1828.105027 -1838.180939 -1694.869179
64614    gdb_64615              CC1(C=CC2NC12)C#N       2.83491    1.435030    1.340540   3.5462   77.09 -0.2562 -0.0152  0.2410  1028.4216  0.137133 -380.865002 -380.857161 -380.856217 -380.897081  30.481 -1736.751639 -1746.941130 -1756.424046 -1620.637374
64615    gdb_64616              CC1(C=CC2OC12)C#C       2.85313    1.435730    1.341440   1.3098   78.46 -0.2492 -0.0100  0.2392  1033.0418  0.134579 -384.639927 -384.631802 -384.630858 -384.672184  31.850 -1756.390161 -1766.402067 -1775.884983 -1640.747782
64616    gdb_64617              CC1(C=CC2OC12)C#N       2.86691    1.444910    1.349180   2.7332   72.99 -0.2708 -0.0291  0.2416  1007.3679  0.124340 -400.747225 -400.739460 -400.738516 -400.779303  29.749 -1675.116450 -1684.465079 -1693.354999 -1565.739121
64617    gdb_64618              CC1(N=CN2CC12)C#C       2.92292    1.459770    1.373200   1.9510   78.13 -0.2505 -0.0074  0.2431  1019.5867  0.135477 -380.814045 -380.805972 -380.805028 -380.846251  31.439 -1704.775663 -1714.819572 -1724.302488 -1588.741091
64618    gdb_64619              CC1(N=CN2CC12)C#N       2.94136    1.466810    1.381890   4.8354   72.75 -0.2684 -0.0270  0.2414   994.5398  0.125170 -396.920433 -396.912706 -396.911762 -396.952466  29.381 -1622.930919 -1632.302766 -1641.192686 -1513.165162
64619    gdb_64620              NC1(C=CC2CC12)C#N       2.86516    1.421160    1.338450   3.1335   77.55 -0.2530 -0.0129  0.2401  1030.0025  0.137569 -380.868757 -380.860865 -380.859921 -380.900881  30.879 -1739.107936 -1749.265424 -1758.748340 -1623.021908
64620    gdb_64621              NC1(C=CC2NC12)C#N       2.90771    1.434920    1.353940   4.3233   73.48 -0.2486 -0.0215  0.2271  1003.8577  0.126245 -396.907245 -396.899573 -396.898628 -396.939162  29.957 -1614.655331 -1624.061690 -1632.950983 -1504.816783
64621    gdb_64622              NC1(C=CC2OC12)C#N       2.89505    1.449610    1.364060   1.6298   69.79 -0.2715 -0.0328  0.2387   985.5463  0.113094 -416.785246 -416.777485 -416.776540 -416.817382  29.479 -1550.370799 -1558.832757 -1567.129054 -1447.407239
64622    gdb_64623              OC1(C=CC2CC12)C#C       2.93862    1.413670    1.324830   0.9934   79.61 -0.2363 -0.0010  0.2353  1038.5316  0.134884 -384.640468 -384.632299 -384.631355 -384.672763  32.319 -1756.729643 -1766.713939 -1776.196855 -1641.111110
64623    gdb_64624              OC1(C=CC2CC12)C#N       2.93791    1.425160    1.335610   3.5797   74.03 -0.2572 -0.0217  0.2355  1012.1024  0.124669 -400.747300 -400.739536 -400.738592 -400.779354  30.168 -1675.163513 -1684.512770 -1693.402690 -1565.771124
64624    gdb_64625              OC1(C=CC2NC12)C#C       2.99370    1.429970    1.343210   2.8316   75.39 -0.2419 -0.0096  0.2323  1010.3554  0.124038 -400.681389 -400.673658 -400.672714 -400.713268  30.910 -1633.803768 -1643.173732 -1652.063652 -1524.301565
64625    gdb_64626              OC1(C=CC2NC12)C#N       3.00668    1.439830    1.350940   5.1293   69.89 -0.2626 -0.0297  0.2329   984.6369  0.113629 -416.787672 -416.780274 -416.779330 -416.819396  28.901 -1551.893135 -1560.582880 -1568.879804 -1448.671042
64626    gdb_64627              OC1(C=CC2OC12)C#C       2.96849    1.442220    1.350620   2.9372   71.63 -0.2539 -0.0199  0.2340   993.5162  0.110568 -420.557991 -420.549972 -420.549028 -420.590295  30.804 -1568.641351 -1576.942040 -1585.238964 -1466.143403
64627    gdb_64628              OC1(C=CC2OC12)C#N       2.96708    1.455820    1.361240   2.6686   66.19 -0.2762 -0.0414  0.2347   967.4187  0.100217 -436.662958 -436.655324 -436.654379 -436.695023  28.748 -1485.904916 -1493.558016 -1501.261317 -1389.634368
64628    gdb_64629               CC1(C=CCC1=O)C#C       2.20343    1.562340    1.367780   2.5044   79.97 -0.2395 -0.0261  0.2135  1054.7776  0.133676 -384.686250 -384.677416 -384.676471 -384.719844  33.171 -1785.458260 -1795.025263 -1804.507551 -1670.654861
64629    gdb_64630               CC1(C=CCC1=O)C#N       2.22123    1.574730    1.368690   4.9032   74.54 -0.2644 -0.0456  0.2189  1031.1842  0.123445 -400.793062 -400.784602 -400.783658 -400.826453  31.046 -1703.879580 -1712.792091 -1721.682011 -1595.326171
64630    gdb_64631               CC1(C=CNC1=O)C#C       2.29373    1.595020    1.375930   3.3093   76.31 -0.2240 -0.0108  0.2132  1021.1595  0.122983 -400.757027 -400.748356 -400.747412 -400.790074  32.725 -1681.267293 -1690.047399 -1698.937319 -1572.498021
64631    gdb_64632               CC1(C=CNC1=O)C#N       2.30095    1.611190    1.384030   5.8369   71.03 -0.2429 -0.0309  0.2120   996.3269  0.112773 -416.863938 -416.855651 -416.854707 -416.896777  30.569 -1599.750737 -1607.882626 -1616.179550 -1497.228316
64632    gdb_64633               CC1(N=CNC1=N)C#C       2.28089    1.636400    1.406310   3.6506   77.16 -0.2401 -0.0114  0.2288  1009.4870  0.123572 -396.914569 -396.905908 -396.904964 -396.947632  32.546 -1619.251206 -1628.036960 -1636.926880 -1510.131784
64633    gdb_64634               CC1(N=CNC1=N)C#N       2.28871    1.654130    1.416870   6.5631   71.89 -0.2584 -0.0312  0.2272   984.1867  0.113330 -413.021146 -413.012864 -413.011920 -413.053998  30.427 -1537.525062 -1545.659461 -1553.956385 -1434.650609
64634    gdb_64635               CC1(N=CNC1=O)C#C       2.29951    1.639030    1.412460   2.6143   72.12 -0.2477 -0.0245  0.2232   990.6144  0.111672 -416.818337 -416.809920 -416.808976 -416.851202  31.317 -1571.135699 -1579.186012 -1587.482936 -1468.629594
64635    gdb_64636               CC1(N=CNC1=O)C#N       2.31110    1.653520    1.418890   5.6508   66.92 -0.2720 -0.0454  0.2266   966.7020  0.101371 -432.923523 -432.915473 -432.914528 -432.956197  29.226 -1488.536689 -1495.928118 -1503.631418 -1392.288104
64636    gdb_64637               CC1(N=COC1=O)C#C       2.35382    1.627880    1.423510   1.5834   67.57 -0.2711 -0.0359  0.2351   972.7868  0.099257 -436.692845 -436.684701 -436.683757 -436.725552  29.935 -1504.659278 -1511.992348 -1519.696276 -1408.791590
64637    gdb_64638               CC1(N=COC1=O)C#N       2.37234    1.639730    1.425820   4.0752   62.53 -0.2989 -0.0578  0.2411   949.8036  0.088863 -452.795859 -452.788061 -452.787117 -452.828380  27.914 -1420.697319 -1427.358327 -1434.469259 -1331.090289
64638    gdb_64639               NC1(C=CNC1=N)C#N       2.31135    1.633900    1.388430   5.1679   72.86 -0.2283 -0.0258  0.2025   989.3930  0.113818 -413.002059 -412.993687 -412.992743 -413.034947  31.245 -1525.547798 -1533.625721 -1541.922645 -1422.695935
64639    gdb_64640               NC1(C=CNC1=O)C#C       2.31709    1.618760    1.386730   2.7590   73.06 -0.2261 -0.0186  0.2075   996.2209  0.112182 -416.798472 -416.789955 -416.789011 -416.831375  32.159 -1558.670233 -1566.657795 -1574.954719 -1456.187973
64640    gdb_64641               NC1(C=CNC1=O)C#N       2.32760    1.634560    1.392760   4.7563   67.78 -0.2458 -0.0391  0.2067   971.9044  0.101879 -432.904935 -432.896799 -432.895855 -432.937628  30.064 -1476.872552 -1484.210015 -1491.913943 -1380.635889
64641    gdb_64642               OC1(C=CCC1=O)C#C       2.20427    1.612370    1.414660   2.3984   72.77 -0.2485 -0.0381  0.2104  1002.9236  0.110191 -420.608888 -420.600423 -420.599479 -420.642079  31.714 -1600.579676 -1608.600496 -1616.897420 -1498.638329
64642    gdb_64643               OC1(C=CCC1=O)C#N       2.29260    1.590890    1.364490   4.7531   68.11 -0.2672 -0.0571  0.2101   993.5756  0.099300 -436.708968 -436.700587 -436.699643 -436.742603  30.065 -1514.776606 -1521.960956 -1529.664884 -1419.491246
64643    gdb_64644               OC1(C=CNC1=N)C#C       2.30307    1.633550    1.399200   3.5729   74.29 -0.2195 -0.0174  0.2021   993.0248  0.111569 -416.774918 -416.766496 -416.765552 -416.807658  32.248 -1543.889886 -1551.937061 -1560.233985 -1441.305342
64644    gdb_64645               OC1(C=CNC1=N)C#N       2.39757    1.618680    1.361610   6.1022   69.92 -0.2316 -0.0394  0.1923   978.5951  0.100373 -432.875495 -432.866967 -432.866022 -432.908908  30.888 -1458.398687 -1465.490166 -1473.193467 -1362.613831
64645    gdb_64646               OC1(C=CNC1=O)C#C       2.32285    1.633070    1.402530   2.9485   69.35 -0.2337 -0.0303  0.2034   975.5788  0.099456 -436.677742 -436.669444 -436.668500 -436.710471  31.226 -1495.182010 -1502.418443 -1510.122371 -1399.328127
64646    gdb_64647               OC1(C=CNC1=O)C#N       2.36495    1.628760    1.382990   5.8185   64.62 -0.2492 -0.0522  0.1969   959.4286  0.088580 -452.778005 -452.769823 -452.768879 -452.810874  29.632 -1409.493773 -1415.913818 -1423.024750 -1320.105116
64647    gdb_64648               CC1(CC#C)C2CC1C2       3.08755    1.234100    1.099590   0.6360   88.19 -0.2568  0.0570  0.3138  1202.4023  0.181965 -349.865504 -349.856774 -349.855830 -349.898892  34.634 -2033.932372 -2047.119473 -2058.974373 -1892.513806
64648    gdb_64649               CC1(CC#C)C2CC1O2       3.24972    1.226090    1.089090   1.8933   80.94 -0.2397  0.0535  0.2931  1172.5394  0.157182 -385.783748 -385.775121 -385.774177 -385.816930  33.667 -1846.296513 -1857.770515 -1868.439423 -1717.863618
64649    gdb_64650               CC1(CC#N)C2CC1C2       3.12458    1.236300    1.099560   3.9936   83.11 -0.3044  0.0376  0.3420  1176.2177  0.171852 -365.974778 -365.966432 -365.965487 -366.008039  32.468 -1953.898619 -1966.437503 -1977.698780 -1818.777733
64650    gdb_64651               CC1(CC#N)C2CC1O2       3.29427    1.227900    1.087410   4.2062   75.89 -0.2560  0.0336  0.2896  1146.5912  0.146955 -401.892963 -401.884713 -401.883768 -401.926001  31.530 -1766.225737 -1777.047130 -1787.122414 -1644.079855
64651    gdb_64652               CC1(CC#N)C2CN1C2       3.20170    1.264580    1.127880   5.2909   79.84 -0.2406  0.0334  0.2740  1141.0731  0.160030 -381.997000 -381.988653 -381.987709 -382.030672  31.766 -1819.238952 -1830.888029 -1841.556937 -1690.753347
64652    gdb_64653               NC1(CC#N)C2CC1O2       3.46332    1.224780    1.093740   3.3670   72.49 -0.2466  0.0270  0.2736  1121.4095  0.135987 -417.941351 -417.933256 -417.932312 -417.974156  31.066 -1647.985471 -1658.014947 -1667.497863 -1532.070754
64653    gdb_64654               OC1(CC#C)C2CC1C2       3.51513    1.204180    1.097940   1.0923   81.36 -0.2553  0.0440  0.2993  1165.3220  0.158584 -385.801075 -385.792819 -385.791875 -385.833793  33.150 -1857.169361 -1868.876169 -1879.545077 -1728.445303
64654    gdb_64655               OC1(CC#C)C2CC1O2       3.62434    1.212480    1.093520   1.2504   74.15 -0.2403  0.0395  0.2799  1130.2581  0.133781 -421.717233 -421.709063 -421.708118 -421.749902  32.124 -1668.224519 -1678.207560 -1687.689848 -1552.584650
64655    gdb_64656               OC1(CC#N)C2CC1C2       3.27105    1.246010    1.122660   4.4988   75.72 -0.2734  0.0398  0.3132  1129.0723  0.147768 -401.906377 -401.898116 -401.897172 -401.939676  31.523 -1774.643143 -1785.457633 -1795.533545 -1652.661041
64656    gdb_64657               OC1(CC#N)C2CC1N2       3.55735    1.209840    1.097360   2.0523   72.82 -0.2499  0.0183  0.2681  1120.5580  0.136421 -417.941807 -417.933884 -417.932940 -417.974490  30.652 -1648.271615 -1658.409023 -1667.891939 -1532.280342
64657    gdb_64658               OC1(CC#N)C2CC1O2       3.59712    1.224030    1.100800   2.4973   69.03 -0.2564  0.0207  0.2771  1101.1254  0.123349 -437.824512 -437.816645 -437.815701 -437.857105  30.171 -1586.938886 -1596.222881 -1605.112801 -1477.628700
64658    gdb_64659               CC1(CC#C)C2CCC12       3.68202    1.013810    1.002530   0.7172   88.05 -0.2534  0.0542  0.3076  1306.4228  0.181365 -349.894178 -349.885054 -349.884110 -349.927774  35.535 -2051.925565 -2064.865428 -2076.720328 -1910.637521
64659    gdb_64660               CC1(CC#C)C2COC12       3.82897    1.021670    1.011500   1.7322   80.80 -0.2352  0.0494  0.2847  1258.8673  0.157266 -385.809433 -385.800544 -385.799599 -385.842916  33.955 -1862.414082 -1873.723676 -1884.391957 -1734.170067
64660    gdb_64661               CC1(CC#N)C2CCC12       3.70666    1.018190    1.004770   4.0825   82.95 -0.2674  0.0350  0.3024  1276.7481  0.171163 -366.003308 -365.994557 -365.993612 -366.036749  33.413 -1971.801450 -1984.086194 -1995.347471 -1836.793517
64661    gdb_64662               CC1(CC#N)C2CCN12       3.86407    1.041950    1.028920   5.0152   79.36 -0.2434  0.0349  0.2783  1237.8274  0.159475 -382.042245 -382.033629 -382.032685 -382.075608  32.597 -1847.630597 -1859.110874 -1869.779782 -1718.951091
64662    gdb_64663               CC1(CC#N)C2COC12       3.87403    1.023870    1.010430   4.5821   75.75 -0.2488  0.0294  0.2782  1231.2048  0.147047 -401.917563 -401.909048 -401.908104 -401.950884  31.839 -1781.662458 -1792.317561 -1802.393473 -1659.694162
64663    gdb_64664               NC1(CC#N)C2COC12       4.05824    1.033900    1.023230   3.8866   72.14 -0.2317  0.0238  0.2555  1200.6864  0.136167 -417.962123 -417.953740 -417.952795 -417.995325  31.331 -1661.020088 -1670.868842 -1680.351130 -1545.354492
64664    gdb_64665               OC1(CC#C)C2CCC12       3.94293    1.042530    1.029770   1.0888   80.92 -0.2452  0.0443  0.2895  1245.7466  0.157853 -385.824117 -385.815335 -385.814390 -385.857421  34.136 -1871.628424 -1883.005162 -1893.673442 -1743.272085
64665    gdb_64666               OC1(CC#C)C2COC12       3.25043    1.248460    1.041610   1.2807   72.50 -0.2366  0.0440  0.2805  1153.6501  0.133970 -421.736820 -421.728426 -421.727482 -421.769794  32.328 -1680.515538 -1690.358016 -1699.840932 -1565.067059
64666    gdb_64667               OC1(CC#N)C2CCC12       3.95427    1.040920    1.033300   3.2690   75.83 -0.2637  0.0264  0.2901  1219.4431  0.147535 -401.932189 -401.923733 -401.922788 -401.965394  32.129 -1790.840405 -1801.532531 -1811.607815 -1668.799317
64667    gdb_64668               OC1(CC#N)C2COC12       4.06472    1.050540    1.042520   4.8358   68.37 -0.2541  0.0298  0.2839  1174.3781  0.123502 -437.843930 -437.835780 -437.834836 -437.876978  30.412 -1599.123855 -1608.230266 -1617.120186 -1490.099187
64668    gdb_64669              CC1(CC#C)CC(=N)O1       3.33819    1.048790    0.961630   2.6828   79.35 -0.2596  0.0259  0.2855  1280.3891  0.145166 -401.925001 -401.915850 -401.914905 -401.959029  34.446 -1786.329870 -1796.585877 -1806.661162 -1664.805222
64669    gdb_64670              CC1(CC(=O)C1)CC#C       3.04571    1.036830    0.924990   2.6434   81.33 -0.2425 -0.0216  0.2209  1316.1860  0.155676 -385.871400 -385.861945 -385.861001 -385.906051  35.674 -1901.298932 -1912.253356 -1922.922264 -1773.787848
64670    gdb_64671              CC1(CC#C)CC(=O)N1       3.16512    1.052170    0.946340   3.6193   78.26 -0.2483  0.0322  0.2806  1283.3717  0.145217 -401.946219 -401.936900 -401.935956 -401.980566  34.938 -1799.644356 -1809.794942 -1819.870854 -1678.319884
64671    gdb_64672              CC1(CC#C)CC(=O)O1       3.36306    1.047730    0.961850   4.1047   74.15 -0.2728  0.0091  0.2819  1258.2743  0.133185 -421.829334 -421.820372 -421.819428 -421.863197  33.404 -1738.568905 -1748.054959 -1757.537875 -1623.678282
64672    gdb_64673              CC1(CC#N)CC(=N)O1       3.36310    1.052710    0.964490   3.6075   74.30 -0.2759  0.0118  0.2877  1251.4257  0.134911 -418.031824 -418.023046 -418.022101 -418.065691  32.355 -1704.758093 -1714.358981 -1723.841269 -1589.509790
64673    gdb_64674              CC1(CC(=O)C1)CC#N       3.10635    1.030540    0.924010   3.2531   76.19 -0.2548 -0.0341  0.2207  1291.3415  0.145413 -401.978983 -401.969875 -401.968931 -402.013607  33.593 -1820.204061 -1830.487051 -1840.562963 -1699.053409
64674    gdb_64675              CC1(CC#N)CC(=O)N1       3.28960    1.034280    0.942760   3.3767   73.27 -0.2617  0.0152  0.2768  1262.1941  0.134939 -418.053307 -418.044358 -418.043414 -418.087482  32.858 -1718.238869 -1727.732452 -1737.215368 -1603.183839
64675    gdb_64676              CC1(CC#N)CC(=O)O1       3.41023    1.047390    0.962920   5.1757   69.15 -0.2883 -0.0048  0.2835  1231.1306  0.122930 -437.935444 -437.926855 -437.925911 -437.969132  31.322 -1656.549714 -1665.380648 -1674.270568 -1547.926651
64676    gdb_64677              C#CCC1(CC(=O)C1)O       3.41929    1.017750    0.932250   2.8289   74.34 -0.2435 -0.0240  0.2195  1272.1735  0.132229 -421.800088 -421.791031 -421.790087 -421.834189  34.263 -1720.216777 -1729.643217 -1739.126133 -1605.475501
64677    gdb_64678              C1C(=O)CC1(CC#N)O       3.41675    1.020060    0.933410   1.7699   69.23 -0.2572 -0.0372  0.2200  1246.1309  0.121792 -437.906293 -437.897542 -437.896598 -437.940349  32.315 -1638.257199 -1646.986477 -1655.876397 -1529.865059
64678    gdb_64679                CC1(CC#C)CC1C#C       4.64390    0.856070    0.814530   0.3097   89.09 -0.2428  0.0327  0.2755  1438.3212  0.155579 -348.680591 -348.670670 -348.669726 -348.715179  37.329 -1918.240420 -1928.903053 -1939.571961 -1790.945827
64679    gdb_64680                CC1(CC#C)CC1C#N       4.65113    0.860460    0.818700   3.8715   83.23 -0.2757  0.0158  0.2915  1405.0343  0.145439 -364.788643 -364.779117 -364.778173 -364.823041  35.108 -1837.439851 -1847.461170 -1857.537082 -1716.403405
64680    gdb_64681                CC1(CC#C)NC1C#C       4.83062    0.860540    0.819170   1.5819   85.58 -0.2469  0.0253  0.2722  1416.3695  0.144127 -364.720570 -364.710777 -364.709833 -364.755202  36.426 -1794.723431 -1804.577205 -1814.653117 -1673.833822
64681    gdb_64682                CC1(CC#C)NC1C#N       4.83632    0.864370    0.822640   4.6153   79.78 -0.2752  0.0076  0.2828  1384.1995  0.133816 -380.826909 -380.817477 -380.816533 -380.861384  34.332 -1712.847939 -1722.039063 -1731.521979 -1598.237185
64682    gdb_64683                CC1(CC#C)OC1C#C       5.01788    0.865870    0.820750   1.8607   81.81 -0.2580  0.0152  0.2733  1398.5026  0.131261 -384.604269 -384.594538 -384.593593 -384.638881  35.760 -1734.014445 -1743.018572 -1752.500860 -1619.849850
64683    gdb_64684                CC1(CC#C)OC1C#N       5.01297    0.870790    0.824790   3.7029   76.13 -0.2784 -0.0073  0.2711  1365.7957  0.120919 -400.708452 -400.699077 -400.698133 -400.742898  33.691 -1650.786044 -1659.124383 -1668.014303 -1542.894656
64684    gdb_64685                CC1(CC#N)CC1C#C       4.65491    0.858390    0.816000   3.2504   83.74 -0.2559  0.0158  0.2717  1407.6557  0.145374 -364.788753 -364.779206 -364.778262 -364.823189  35.193 -1837.508877 -1847.517018 -1857.592930 -1716.496276
64685    gdb_64686                CC1(CC#N)CC1C#N       4.66133    0.862670    0.820130   2.2539   77.96 -0.3023 -0.0012  0.3011  1374.8129  0.135171 -380.895373 -380.886206 -380.885262 -380.929624  33.039 -1755.809715 -1765.167129 -1774.650045 -1641.058399
64686    gdb_64687                CC1(CC#N)NC1C#C       4.85633    0.860500    0.818030   3.8123   80.36 -0.2603  0.0076  0.2680  1389.0761  0.133822 -380.827592 -380.818166 -380.817222 -380.862046  34.350 -1713.276528 -1722.471417 -1731.954333 -1598.652596
64687    gdb_64688                CC1(CC#N)NC1C#N       4.86292    0.864060    0.821240   3.4565   74.62 -0.2916 -0.0098  0.2817  1357.4887  0.123449 -396.932428 -396.923349 -396.922405 -396.966727  32.319 -1630.457890 -1638.981344 -1647.871264 -1522.114068
64688    gdb_64689                CC1(CC#N)OC1C#C       5.04742    0.867590    0.821150   4.6001   76.58 -0.2757  0.0012  0.2769  1369.1339  0.120979 -400.711411 -400.702047 -400.701103 -400.745881  33.661 -1652.642843 -1660.988085 -1669.878005 -1544.766516
64689    gdb_64690                CC1(CC#N)OC1C#N       5.04256    0.872200    0.824830   3.2718   70.96 -0.3138 -0.0216  0.2922  1337.1440  0.110589 -416.813972 -416.804954 -416.804009 -416.848273  31.648 -1568.396622 -1576.069802 -1584.366099 -1466.791620
64690    gdb_64691                NC1(CC#N)CC1C#N       4.77493    0.870120    0.830950   2.9550   74.80 -0.2733 -0.0015  0.2718  1347.9394  0.124233 -396.939799 -396.930800 -396.929856 -396.973848  32.627 -1635.083259 -1643.656914 -1652.546834 -1526.582560
64691    gdb_64692                OC1(CC#C)CC1C#C       4.82325    0.879310    0.838230   1.7832   82.19 -0.2427  0.0286  0.2712  1380.2375  0.131939 -384.603730 -384.594162 -384.593218 -384.638001  35.979 -1733.676218 -1742.782628 -1752.265544 -1619.297642
64692    gdb_64693                OC1(CC#C)CC1C#N       4.84640    0.883410    0.842370   5.3318   76.43 -0.2769  0.0129  0.2898  1347.8339  0.121726 -400.711488 -400.702295 -400.701351 -400.745600  33.802 -1652.691161 -1661.143707 -1670.033627 -1544.590186
64693    gdb_64694                OC1(CC#N)CC1C#C       4.86968    0.877310    0.837780   2.5561   76.91 -0.2552  0.0114  0.2666  1353.6914  0.121574 -400.710950 -400.701696 -400.700752 -400.745142  33.974 -1652.353561 -1660.767829 -1669.657749 -1544.302787
64694    gdb_64695                OC1(CC#N)CC1C#N       4.89649    0.880650    0.841420   3.4358   71.20 -0.2998 -0.0048  0.2950  1322.2128  0.111301 -416.817213 -416.808324 -416.807380 -416.851235  31.858 -1570.430379 -1578.184507 -1586.481431 -1468.650302
64695    gdb_64696                CC1(CC#C)CC1C=O       4.41334    0.802860    0.777550   2.8266   83.81 -0.2477 -0.0213  0.2264  1492.5515  0.155896 -385.859208 -385.849399 -385.848455 -385.894087  36.009 -1893.648342 -1904.380628 -1915.049536 -1766.280330
64696    gdb_64697                CC1(CC#C)CN1C=O       2.92635    1.024370    0.936710   3.4019   79.22 -0.2519  0.0010  0.2529  1313.4723  0.144570 -401.913421 -401.903821 -401.902876 -401.948165  34.859 -1779.063316 -1789.037572 -1799.112856 -1657.987965
64697    gdb_64698                CC1(CC#C)NC1C=O       4.51738    0.815830    0.788450   2.8652   79.99 -0.2501 -0.0310  0.2192  1460.6170  0.144326 -401.900407 -401.890699 -401.889755 -401.935339  35.229 -1770.896914 -1780.803399 -1790.879311 -1649.939534
64698    gdb_64699                CC1(CC#C)OC1C=O       4.55845    0.896240    0.843140   3.2108   76.35 -0.2619 -0.0467  0.2152  1364.0851  0.131453 -421.780763 -421.771177 -421.770232 -421.815432  34.419 -1708.090166 -1717.184654 -1726.666942 -1593.705315
64699    gdb_64700                CC1(CC#N)CC1C=O       4.41250    0.804340    0.778800   0.7952   78.46 -0.2596 -0.0337  0.2259  1461.8112  0.145633 -401.966682 -401.957232 -401.956287 -402.001428  33.929 -1812.485073 -1822.553455 -1832.628739 -1691.410976
64700    gdb_64701                CC1(CC#N)CN1C=O       2.98915    1.019410    0.939390   4.1249   74.26 -0.2649 -0.0111  0.2538  1286.4783  0.134254 -418.020461 -418.011213 -418.010269 -418.055077  32.804 -1697.627708 -1706.933667 -1716.416583 -1582.849409
64701    gdb_64702                CC1(CC#N)NC1C=O       4.52085    0.815580    0.788310   1.4062   74.73 -0.2622 -0.0435  0.2187  1432.5291  0.133995 -418.006774 -417.997418 -417.996474 -418.041556  33.189 -1689.038992 -1698.277180 -1707.760096 -1574.364860
64702    gdb_64703                CC1(CC#N)OC1C=O       4.74877    0.820230    0.789610   2.0583   71.16 -0.2743 -0.0572  0.2172  1413.8235  0.120995 -437.888881 -437.879563 -437.878619 -437.923731  32.578 -1627.331012 -1635.704492 -1644.594412 -1519.437115
64703    gdb_64704                OC1(CC#C)CC1C=O       4.78013    0.819820    0.799270   4.0729   76.58 -0.2449 -0.0183  0.2266  1430.6767  0.132191 -421.785662 -421.776190 -421.775246 -421.820260  34.691 -1711.164332 -1720.330356 -1729.813272 -1596.734929
64704    gdb_64705                OC1(CC#N)CC1C=O       4.78654    0.818390    0.798320   1.5533   71.34 -0.2573 -0.0312  0.2260  1404.2405  0.121810 -437.892088 -437.882934 -437.881990 -437.926607  32.708 -1629.343434 -1637.819825 -1646.709745 -1521.241831
64705    gdb_64706               CC1(CC#C)CC2CC12       3.65865    1.079350    1.012440   0.6782   87.63 -0.2558  0.0525  0.3083  1268.2389  0.181181 -349.896232 -349.887189 -349.886245 -349.929549  35.640 -2053.214468 -2066.205159 -2078.060059 -1911.751349
64706    gdb_64707               CC1(CC#C)CC2NC12       3.71577    1.082680    1.016690   1.7678   84.26 -0.2300  0.0527  0.2827  1243.2667  0.169612 -365.935325 -365.926374 -365.925430 -365.968639  34.946 -1929.141506 -1941.300748 -1952.562652 -1794.053879
64707    gdb_64708               CC1(CC#C)CC2OC12       3.75388    1.082020    1.017640   1.4479   80.01 -0.2535  0.0492  0.3026  1223.0473  0.156749 -385.819151 -385.810263 -385.809319 -385.852503  34.239 -1868.512214 -1879.822436 -1890.491344 -1740.185996
64708    gdb_64709               CC1(CC#C)CN2CC12       3.69885    1.090110    1.019020   1.5330   83.74 -0.2339  0.0464  0.2803  1242.9843  0.169666 -365.932863 -365.923950 -365.923006 -365.966154  34.656 -1927.596579 -1939.779666 -1951.041570 -1792.494519
64709    gdb_64710               CC1(CC#C)OC2CC12       3.89117    1.107660    1.045620   1.9534   80.75 -0.2353  0.0498  0.2852  1212.9613  0.156615 -385.816792 -385.807908 -385.806964 -385.850096  34.397 -1867.031920 -1878.344653 -1889.013561 -1738.675582
64710    gdb_64711               CC1(CC#N)CC2CC12       3.68240    1.082740    1.014700   4.0648   82.46 -0.2691  0.0328  0.3019  1239.7960  0.170991 -366.005242 -365.996572 -365.995627 -366.038418  33.506 -1973.015053 -1985.350625 -1996.611901 -1837.840829
64711    gdb_64712               CC1(CC#N)CC2CN12       3.76307    1.109690    1.039250   3.5415   78.88 -0.2485  0.0306  0.2791  1200.6186  0.159230 -382.045748 -382.037186 -382.036241 -382.078876  32.734 -1849.828761 -1861.342924 -1872.011204 -1721.001791
64712    gdb_64713               CC1(CC#N)CC2NC12       3.74045    1.085630    1.018560   4.6687   79.17 -0.2423  0.0330  0.2753  1215.2121  0.159435 -382.044061 -382.035493 -382.034549 -382.077220  32.802 -1848.770153 -1860.280551 -1870.949459 -1719.962636
64713    gdb_64714               CC1(CC#N)CC2OC12       3.77935    1.084920    1.019520   3.1625   75.03 -0.2682  0.0289  0.2971  1195.0666  0.146556 -401.927297 -401.918791 -401.917847 -401.960492  32.102 -1787.770631 -1798.431381 -1808.507293 -1665.723268
64714    gdb_64715               CC1(CC#N)CN2CC12       3.73293    1.091820    1.020000   3.7557   78.63 -0.2468  0.0261  0.2729  1215.6861  0.159438 -382.041063 -382.032516 -382.031572 -382.074222  32.548 -1846.888881 -1858.412457 -1869.081365 -1718.081364
64715    gdb_64716               CC1(CC#N)OC2CC12       3.90124    1.116100    1.050850   5.2192   75.64 -0.2518  0.0297  0.2814  1182.4453  0.146405 -401.925162 -401.916655 -401.915711 -401.958318  32.264 -1786.430899 -1797.091022 -1807.166934 -1664.359063
64716    gdb_64717               NC1(CC#N)CC2NC12       3.86453    1.086180    1.025220   5.7908   75.80 -0.2367  0.0345  0.2712  1193.5720  0.148589 -398.090442 -398.082025 -398.081081 -398.123503  32.305 -1729.270477 -1739.986448 -1750.062360 -1606.778838
64717    gdb_64718               NC1(CC#N)CC2OC12       3.91224    1.088670    1.031800   3.0652   71.84 -0.2537  0.0224  0.2761  1169.1179  0.135329 -417.969320 -417.960849 -417.959904 -418.002531  31.816 -1665.536270 -1675.329803 -1684.812092 -1549.876321
64718    gdb_64719               NC1(CC#N)CN2CC12       3.92078    1.089790    1.032560   3.1763   75.50 -0.2415  0.0200  0.2615  1189.0181  0.148338 -398.087633 -398.079158 -398.078214 -398.120802  32.162 -1727.507804 -1738.187380 -1748.263292 -1605.083936
64719    gdb_64720               OC1(CC#C)CC2CC12       3.97804    1.086320    1.037040   1.2166   80.74 -0.2514  0.0415  0.2929  1216.0388  0.157640 -385.827618 -385.818891 -385.817947 -385.860788  34.241 -1873.825333 -1885.236584 -1895.905492 -1745.384908
64720    gdb_64721               OC1(CC#C)CC2NC12       4.01692    1.090670    1.038050   2.4278   77.43 -0.2307  0.0402  0.2709  1193.7741  0.146088 -401.861662 -401.853058 -401.852113 -401.894724  33.534 -1746.584078 -1757.183332 -1767.258617 -1624.453256
64721    gdb_64722               OC1(CC#C)CC2OC12       4.06111    1.090600    1.039350   2.8932   73.28 -0.2531  0.0360  0.2891  1173.4555  0.133240 -421.745082 -421.736552 -421.735607 -421.778167  32.805 -1685.700017 -1695.457154 -1704.939443 -1570.321192
64722    gdb_64723               OC1(CC#C)CN2CC12       4.06101    1.090520    1.039800   1.3906   77.01 -0.2368  0.0344  0.2713  1193.7665  0.146105 -401.863539 -401.854957 -401.854012 -401.896662  33.250 -1747.761912 -1758.374972 -1768.450256 -1625.669369
64723    gdb_64724               OC1(CC#N)CC2CC12       3.97016    1.091590    1.039600   3.3627   75.56 -0.2688  0.0229  0.2917  1188.4462  0.147252 -401.935307 -401.926895 -401.925951 -401.968377  32.263 -1792.796978 -1803.516714 -1813.592626 -1670.671176
64724    gdb_64725               OC1(CC#N)CC2NC12       3.98111    1.095230    1.034910   5.9990   71.95 -0.2549  0.0347  0.2896  1170.2645  0.136117 -417.974764 -417.966610 -417.965665 -418.007698  31.176 -1668.952429 -1678.944883 -1688.427171 -1553.118660
64725    gdb_64726               OC1(CC#N)CC2OC12       4.04234    1.096420    1.041900   3.0692   68.22 -0.2694  0.0172  0.2866  1146.1610  0.122742 -437.851913 -437.843659 -437.842715 -437.884967  30.897 -1604.133260 -1613.174409 -1622.064329 -1495.112356
64726    gdb_64727               OC1(CC#N)CN2CC12       4.05322    1.095650    1.041980   2.3232   71.91 -0.2505  0.0149  0.2654  1166.5911  0.135631 -417.970298 -417.962013 -417.961068 -418.003340  31.326 -1666.149974 -1676.060224 -1685.542512 -1550.383976
64727    gdb_64728                CC1(CC#C)CC=CC1       2.88988    1.176160    1.066400   0.5936   88.55 -0.2374  0.0263  0.2636  1241.2193  0.181474 -349.940384 -349.931226 -349.930281 -349.973950  35.773 -2080.920245 -2093.838773 -2105.693046 -1939.613376
64728    gdb_64729                CC1(CC#C)CN=CO1       3.35775    1.151350    1.081610   1.5263   77.09 -0.2485  0.0224  0.2710  1180.0082  0.146357 -401.936405 -401.927527 -401.926582 -401.970340  33.077 -1793.485983 -1803.913300 -1813.988584 -1671.902977
64729    gdb_64730                CC1(CC#N)CC=CC1       2.89125    1.187920    1.075190   3.9711   83.31 -0.2509  0.0138  0.2647  1209.6970  0.171278 -366.049601 -366.040806 -366.039862 -366.083023  33.653 -2000.850725 -2013.107858 -2024.369762 -1865.830868
64730    gdb_64731                CC1(CC#N)CN=CO1       3.33777    1.167580    1.091410   2.9509   72.06 -0.2648  0.0088  0.2736  1147.5021  0.136062 -418.043932 -418.035408 -418.034464 -418.077732  31.006 -1712.355972 -1722.116247 -1731.599163 -1597.065626
64731    gdb_64732                OC1(CC#C)CC=CC1       3.18084    1.164430    1.073710   1.0702   81.56 -0.2408  0.0234  0.2642  1196.9835  0.157962 -385.870023 -385.861182 -385.860238 -385.903447  34.396 -1900.434852 -1911.774567 -1922.443475 -1772.153814
64732    gdb_64733                OC1(CC#N)CC=CC1       3.14434    1.178160    1.082510   3.2330   76.35 -0.2546  0.0104  0.2650  1166.9397  0.147649 -401.977836 -401.969324 -401.968379 -402.011146  32.388 -1819.484308 -1830.141294 -1840.216578 -1697.509109
64733    gdb_64734                CC1(CC#C)CCC1=O       2.50218    1.273910    1.128650   2.8047   81.25 -0.2353 -0.0205  0.2148  1189.8128  0.155971 -385.869530 -385.859854 -385.858910 -385.904290  35.657 -1900.125490 -1910.941235 -1921.610143 -1772.682805
64734    gdb_64735                CC1(CC#C)CNC1=O       2.60602    1.282940    1.109590   3.7313   77.89 -0.2419  0.0332  0.2751  1168.3744  0.145575 -401.939608 -401.930100 -401.929156 -401.974026  34.763 -1795.495894 -1805.527881 -1815.603793 -1674.215975
64735    gdb_64736                CC1(CC#C)COC1=N       2.65949    1.260280    1.099540   2.5173   78.07 -0.2597  0.0250  0.2846  1174.5379  0.145637 -401.915283 -401.906015 -401.905071 -401.949425  34.206 -1780.231738 -1790.414326 -1800.490238 -1658.778626
64736    gdb_64737                CC1(CC#C)COC1=O       2.66059    1.277680    1.110710   3.9467   73.19 -0.2635  0.0078  0.2713  1150.5947  0.133724 -421.819905 -421.810788 -421.809844 -421.853975  33.132 -1732.652123 -1742.040913 -1751.523829 -1617.891394
64737    gdb_64738                CC1(CC#C)NCC1=O       3.00439    1.122160    1.054330   2.1532   78.42 -0.2401 -0.0288  0.2113  1214.0144  0.144687 -401.911070 -401.901565 -401.900620 -401.945574  34.881 -1777.588042 -1787.621911 -1797.697196 -1656.362089
64738    gdb_64739                CC1(CC#C)OCC1=O       3.14857    1.096620    1.042020   0.6655   74.96 -0.2550 -0.0367  0.2183  1211.7492  0.131942 -421.791982 -421.782571 -421.781627 -421.826506  34.029 -1715.130189 -1724.334491 -1733.817407 -1600.654350
64739    gdb_64740                CC1(CC#N)CCC1=O       2.71325    1.253450    1.079900   5.8785   76.25 -0.2508 -0.0338  0.2171  1177.7205  0.145767 -401.977019 -401.967720 -401.966776 -402.011716  33.534 -1818.971633 -1829.134769 -1839.210681 -1697.866789
64740    gdb_64741                CC1(CC#N)CNC1=O       2.63581    1.281710    1.110790   6.8009   72.92 -0.2585  0.0180  0.2764  1143.5842  0.135386 -418.046904 -418.037784 -418.036840 -418.081127  32.641 -1714.220929 -1723.607208 -1733.090124 -1599.196019
64741    gdb_64742                CC1(CC#N)COC1=N       2.69187    1.260000    1.101260   5.1828   73.15 -0.2776  0.0098  0.2873  1148.8613  0.135392 -418.022301 -418.013399 -418.012455 -418.056302  32.122 -1698.782325 -1708.305401 -1717.788317 -1583.618108
64742    gdb_64743                CC1(CC#N)COC1=O       2.69625    1.272660    1.109960   5.8584   68.29 -0.2847 -0.0074  0.2773  1127.2674  0.123452 -437.925866 -437.917117 -437.916173 -437.959772  31.067 -1650.539433 -1659.269965 -1668.159885 -1542.053167
64743    gdb_64744                CC1(CC#N)NCC1=O       3.01387    1.118200    1.053920   2.0458   73.24 -0.2553 -0.0440  0.2113  1191.0640  0.134299 -418.017739 -418.008571 -418.007626 -418.052161  32.892 -1695.919629 -1705.275788 -1714.758076 -1581.019593
64744    gdb_64745                CC1(CC#N)OCC1=O       3.15718    1.099670    1.045100   3.0145   69.79 -0.2741 -0.0516  0.2225  1184.0744  0.121674 -437.898952 -437.889906 -437.888962 -437.933345  31.942 -1633.650656 -1642.194818 -1651.084738 -1525.469986
64745    gdb_64746                NC1(CC#C)COC1=N       2.69105    1.282020    1.110000   1.4040   74.73 -0.2468  0.0180  0.2648  1146.1054  0.134895 -417.961372 -417.952282 -417.951337 -417.995284  33.691 -1660.548829 -1669.953934 -1679.436222 -1545.328764
64746    gdb_64747                NC1(CC#C)COC1=O       2.69944    1.295340    1.115590   2.8958   69.91 -0.2456  0.0013  0.2469  1124.8821  0.122954 -437.865428 -437.856502 -437.855558 -437.899252  32.635 -1612.614044 -1621.233507 -1630.123427 -1504.076322
64747    gdb_64748                NC1(CC#N)CNC1=O       2.66948    1.301220    1.115530   6.1495   69.55 -0.2406  0.0102  0.2508  1118.1821  0.124594 -434.091950 -434.082985 -434.082041 -434.125990  32.159 -1593.883528 -1602.477891 -1611.367811 -1485.121158
64748    gdb_64749                NC1(CC#N)COC1=N       2.71862    1.282600    1.110740   4.4891   69.80 -0.2624  0.0026  0.2650  1121.4757  0.124561 -434.067740 -434.058989 -434.058045 -434.101553  31.658 -1578.691535 -1587.420185 -1596.310105 -1469.786720
64749    gdb_64750                NC1(CC#N)COC1=O       2.72883    1.292460    1.114960   4.8842   65.01 -0.2615 -0.0140  0.2474  1101.8717  0.112584 -453.970790 -453.962195 -453.961251 -454.004512  30.632 -1530.125476 -1538.063465 -1546.360389 -1427.901122
64750    gdb_64751                OC1(CC#C)CCC1=O       2.63115    1.296440    1.131190   2.3209   74.31 -0.2310 -0.0280  0.2030  1143.7773  0.132442 -421.796354 -421.787053 -421.786109 -421.830638  34.314 -1717.873658 -1727.146986 -1736.629902 -1603.247217
64751    gdb_64752                OC1(CC#C)CNC1=O       2.73174    1.310220    1.114720   2.8519   70.95 -0.2376  0.0215  0.2591  1121.5376  0.122039 -437.865663 -437.856505 -437.855560 -437.899727  33.403 -1612.761508 -1621.235390 -1630.124682 -1504.374389
64752    gdb_64753                OC1(CC#C)COC1=N       2.79387    1.290310    1.107830   1.8541   71.17 -0.2607  0.0136  0.2743  1125.4896  0.122003 -437.841530 -437.832582 -437.831638 -437.875393  32.887 -1597.617834 -1606.223492 -1615.113412 -1489.104585
64753    gdb_64754                OC1(CC#C)COC1=O       2.79809    1.299750    1.114270   3.5246   66.41 -0.2594 -0.0030  0.2564  1105.2344  0.110144 -457.744879 -457.736130 -457.735186 -457.778607  31.749 -1549.239400 -1557.081380 -1565.378304 -1447.379001
64754    gdb_64755                OC1(CC#N)CCC1=O       2.63815    1.295120    1.135340   4.9811   69.18 -0.2512 -0.0451  0.2062  1120.4811  0.121970 -437.902511 -437.893455 -437.892511 -437.936901  32.396 -1635.883960 -1644.421847 -1653.311767 -1527.701408
64755    gdb_64756                OC1(CC#N)CNC1=O       2.74107    1.309000    1.119140   5.8781   65.94 -0.2579  0.0043  0.2622  1097.8011  0.111666 -453.971805 -453.962963 -453.962019 -454.005783  31.413 -1530.762397 -1538.545391 -1546.842315 -1428.698686
64756    gdb_64757                OC1(CC#N)COC1=N       2.80374    1.290740    1.112200   4.2059   66.20 -0.2828 -0.0032  0.2795  1101.0046  0.111566 -453.947382 -453.938718 -453.937774 -453.981217  30.960 -1515.436745 -1523.331436 -1531.628360 -1413.283300
64757    gdb_64758                OC1(CC#N)COC1=O       2.80925    1.299160    1.116780   4.7307   61.48 -0.2800 -0.0202  0.2598  1082.0265  0.099645 -473.849378 -473.840906 -473.839962 -473.883062  29.866 -1466.209291 -1473.335911 -1481.039839 -1370.698657
64758    gdb_64759                CC1(CC#C)CCC=C1       2.93627    1.147720    1.051580   0.7289   89.41 -0.2375  0.0245  0.2619  1262.1523  0.181421 -349.940090 -349.930777 -349.929833 -349.974063  35.923 -2080.735758 -2093.557022 -2105.411922 -1939.684285
64759    gdb_64760                CC1(CC#C)COC=N1       3.45122    1.108560    1.051780   1.6530   77.69 -0.2486  0.0192  0.2678  1201.4328  0.146474 -401.931914 -401.922987 -401.922043 -401.966061  33.090 -1790.667840 -1801.064409 -1811.140321 -1669.217866
64760    gdb_64761                CC1(CC#C)OCC=C1       3.29273    1.141780    1.070260   1.9469   83.04 -0.2324  0.0114  0.2438  1212.8074  0.156892 -385.863384 -385.854209 -385.853265 -385.897354  34.619 -1896.268820 -1907.398947 -1918.067855 -1768.330402
64761    gdb_64762                CC1(CC#N)CCC=C1       2.93764    1.157880    1.059330   4.1326   84.18 -0.2529  0.0103  0.2632  1231.0039  0.171253 -366.049352 -366.040425 -366.039480 -366.083130  33.778 -2000.694475 -2012.868777 -2024.130053 -1865.898011
64762    gdb_64763                CC1(CC#N)COC=N1       3.46140    1.117340    1.057790   4.7733   72.57 -0.2666  0.0049  0.2716  1170.6622  0.136252 -418.040109 -418.031548 -418.030604 -418.074110  30.975 -1709.957005 -1719.694062 -1729.176978 -1594.792788
64763    gdb_64764                CC1(CC#N)OCC=C1       3.29126    1.153290    1.078010   5.3399   77.82 -0.2506 -0.0025  0.2481  1181.3994  0.146684 -401.972400 -401.963593 -401.962649 -402.006238  32.495 -1816.073169 -1826.545040 -1836.620952 -1694.429295
64764    gdb_64765                OC1(CC#C)CCC=C1       3.59940    1.088980    1.021800   1.0671   82.77 -0.2457  0.0175  0.2632  1239.5693  0.157935 -385.869917 -385.860910 -385.859966 -385.903666  34.573 -1900.368336 -1911.603885 -1922.272793 -1772.291239
64765    gdb_64766                OC1(CC#N)CCC=C1       3.59278    1.096150    1.027120   3.6526   77.46 -0.2609  0.0013  0.2622  1210.0965  0.147576 -401.978095 -401.969405 -401.968461 -402.011734  32.580 -1819.646833 -1830.192122 -1840.268034 -1697.878084
64766    gdb_64767                 CC1(CCCC1)CC#C       2.60629    1.188360    1.050490   0.6577   90.16 -0.2583  0.0511  0.3093  1290.6401  0.205494 -351.146289 -351.136602 -351.135658 -351.180590  37.408 -2209.784866 -2224.148547 -2237.189439 -2055.568254
64767    gdb_64768                 CC1(CC#C)CCCO1       2.94518    1.134720    1.068180   2.0089   83.99 -0.2396  0.0524  0.2919  1259.4507  0.181105 -387.072181 -387.062695 -387.061751 -387.106732  35.957 -2026.948196 -2039.660274 -2051.515174 -1886.003400
64768    gdb_64769                 CC1(CC#C)CCOC1       2.86296    1.165810    1.037140   1.6101   83.41 -0.2500  0.0471  0.2971  1256.2809  0.181650 -387.066652 -387.057190 -387.056246 -387.101311  35.636 -2023.478699 -2036.205837 -2048.060737 -1882.601674
64769    gdb_64770                 CC1(CC#C)COCO1       2.96445    1.178020    1.089300   1.3627   76.60 -0.2504  0.0496  0.3000  1199.2473  0.157340 -422.995305 -422.986042 -422.985098 -423.029660  34.222 -1842.374582 -1853.448860 -1864.117768 -1714.421731
64770    gdb_64771                 CC1(OCCO1)CC#C       2.32598    1.551580    1.208160   0.9377   75.98 -0.2455  0.0514  0.2969  1113.0575  0.157032 -423.000864 -422.991596 -422.990652 -423.034953  34.489 -1845.862904 -1856.934045 -1867.602953 -1717.743137
64771    gdb_64772                 CC1(CCCC1)CC#N       2.61338    1.197330    1.057520   4.0304   84.93 -0.3105  0.0321  0.3426  1260.3149  0.195305 -367.255612 -367.246307 -367.245363 -367.289729  35.282 -2129.781861 -2143.496070 -2155.943966 -1981.827162
64772    gdb_64773                 CC1(CC#N)CCCO1       2.93103    1.149820    1.077060   5.4011   78.83 -0.2583  0.0332  0.2914  1226.9117  0.170930 -403.181371 -403.172257 -403.171313 -403.215761  33.827 -1946.861733 -1958.918063 -1970.179967 -1812.193281
64773    gdb_64774                 CC1(CC#N)CCOC1       2.87774    1.173660    1.043820   4.4124   78.18 -0.2634  0.0277  0.2911  1225.6640  0.171462 -403.175329 -403.166259 -403.165314 -403.209645  33.521 -1943.070323 -1955.154264 -1966.415541 -1808.355436
64774    gdb_64775                 CC1(CC#N)COCO1       2.95235    1.194980    1.099400   4.3788   71.57 -0.2701  0.0297  0.2998  1166.5040  0.147138 -439.103825 -439.094948 -439.094003 -439.137930  32.108 -1761.867687 -1772.295004 -1782.370289 -1640.135334
64775    gdb_64776                 CC1(OCCO1)CC#N       2.32654    1.587760    1.229960   3.6104   71.08 -0.2662  0.0320  0.2982  1078.3074  0.146859 -439.110287 -439.101397 -439.100453 -439.144184  32.368 -1765.922650 -1776.341810 -1786.417722 -1644.059775
64776    gdb_64777                 C#CCC1(CCCC1)O       3.47523    1.054890    0.993090   1.0666   83.53 -0.2565  0.0422  0.2987  1294.0394  0.181971 -387.078176 -387.068855 -387.067911 -387.112442  35.961 -2030.710113 -2043.525729 -2055.380629 -1889.586476
64777    gdb_64778                 OC1(CC#C)CCOC1       3.19893    1.134810    1.035610   0.8486   76.47 -0.2488  0.0358  0.2846  1219.4075  0.158276 -422.995449 -422.986423 -422.985479 -423.029544  34.172 -1842.464943 -1853.687941 -1864.356849 -1714.348940
64778    gdb_64779               C1CCC(C1)(CC#N)O       3.48140    1.059090    0.997150   3.3542   78.38 -0.2804  0.0244  0.3048  1265.1966  0.171691 -403.186355 -403.177371 -403.176426 -403.220549  33.906 -1949.989238 -1962.127144 -1973.388421 -1815.197794
64779    gdb_64780                 OC1(CC#N)CCOC1       3.54986    1.080050    1.009760   3.0906   71.40 -0.2582  0.0180  0.2763  1211.7720  0.147512 -439.102439 -439.093563 -439.092619 -439.136984  32.358 -1760.997959 -1771.425904 -1781.501816 -1639.541710
64780    gdb_64781                CC1(CC1)CC#CC#C       4.32801    0.679660    0.666030   1.1511   97.64 -0.2404 -0.0101  0.2303  1744.7333  0.156617 -348.695372 -348.685599 -348.684654 -348.730347  36.471 -1927.515630 -1938.271135 -1948.939415 -1800.463883
64781    gdb_64782                CC1(CC#CC#C)CN1       4.53777    0.681290    0.663810   2.1885   94.29 -0.2384 -0.0102  0.2282  1722.0956  0.145355 -364.737126 -364.727485 -364.726540 -364.772101  35.565 -1805.112470 -1815.061625 -1825.136909 -1684.438096
64782    gdb_64783                CC1(CC#CC#C)CO1       4.57428    0.684720    0.666960   2.2149   90.49 -0.2437 -0.0144  0.2293  1697.5647  0.132451 -384.619839 -384.610260 -384.609316 -384.654872  34.865 -1743.784760 -1752.884268 -1762.367184 -1629.884346
64783    gdb_64784                CC1(CC1)CC#CC#N       4.32380    0.677970    0.664510   5.3088   90.24 -0.2823 -0.0372  0.2451  1712.3792  0.146539 -364.796401 -364.787039 -364.786095 -364.831231  34.110 -1842.308066 -1852.432296 -1862.508208 -1721.542704
64784    gdb_64785                CC1(CC#CC#N)CN1       4.49676    0.681470    0.664920   5.9203   86.91 -0.2612 -0.0373  0.2239  1686.0835  0.135269 -380.838118 -380.828888 -380.827944 -380.872962  33.204 -1719.881687 -1729.199568 -1738.682484 -1605.502484
64785    gdb_64786                CC1(CC#CC#N)CO1       4.54720    0.684320    0.667250   5.9755   83.13 -0.2792 -0.0419  0.2373  1662.9379  0.122318 -400.720176 -400.710996 -400.710051 -400.755085  32.549 -1658.142959 -1666.603663 -1675.492956 -1550.542109
64786    gdb_64787                C#CC#CCC1(CC1)O       4.64361    0.687530    0.675250   0.9364   90.44 -0.2468 -0.0183  0.2285  1684.6418  0.133005 -384.620503 -384.611082 -384.610138 -384.655130  35.184 -1744.201426 -1753.400081 -1762.882997 -1630.046244
64787    gdb_64788                C1CC1(CC#CC#N)O       4.61379    0.682980    0.672370   4.3214   83.12 -0.2752 -0.0447  0.2305  1657.2505  0.122804 -400.720645 -400.711591 -400.710647 -400.755202  32.917 -1658.437261 -1666.977031 -1675.866951 -1550.615527
64788    gdb_64789                CC1(CC1)CC#CC=O       4.46274    0.637240    0.620570   3.9716   87.54 -0.2629 -0.0575  0.2054  1826.1967  0.156524 -385.861507 -385.851490 -385.850545 -385.898286  35.177 -1895.090985 -1905.692750 -1916.361030 -1768.915241
64789    gdb_64790                CC1(CC#CC=O)CN1       4.65671    0.639460    0.622930   4.7507   84.12 -0.2556 -0.0573  0.1982  1796.9602  0.145275 -401.903239 -401.893363 -401.892418 -401.939958  34.268 -1772.674019 -1782.475083 -1792.550367 -1652.837998
64790    gdb_64791                CC1(CC#CC=O)CO1       4.68468    0.643430    0.625960   4.2940   80.29 -0.2658 -0.0609  0.2049  1770.4161  0.132316 -421.785844 -421.776008 -421.775064 -421.822606  33.627 -1711.278539 -1720.216150 -1729.699066 -1598.207065
64791    gdb_64792                C1CC1(CC#CC=O)O       4.75684    0.643490    0.629270   2.7428   80.42 -0.2664 -0.0643  0.2021  1764.7757  0.132816 -421.786087 -421.776394 -421.775449 -421.822435  33.976 -1711.431024 -1720.458368 -1729.940657 -1598.099761
64792    gdb_64793              CC1(CC1)CC(=O)C#C       2.49006    1.221810    0.960230   2.7438   82.09 -0.2546 -0.0586  0.1960  1279.3014  0.156290 -385.859250 -385.849501 -385.848556 -385.894894  35.726 -1893.674697 -1904.444634 -1915.112915 -1766.786730
64793    gdb_64794              CC1(CC(=O)C#C)CN1       2.59791    1.206880    0.953430   2.3351   79.14 -0.2441 -0.0579  0.1862  1266.9151  0.145082 -401.900930 -401.891339 -401.890395 -401.936611  34.763 -1771.225101 -1781.205004 -1791.280916 -1650.737726
64794    gdb_64795              CC1(CC(=O)C#C)CO1       2.55746    1.253530    0.976870   2.5618   75.31 -0.2617 -0.0625  0.1992  1229.5780  0.132167 -421.783965 -421.774423 -421.773479 -421.819557  34.088 -1710.099449 -1719.221548 -1728.704464 -1596.293790
64795    gdb_64796              CC1(CC1)CC(=O)C#N       2.45686    1.244490    0.989380   3.6457   76.81 -0.2811 -0.0857  0.1954  1238.9190  0.145617 -401.960298 -401.950830 -401.949886 -401.995582  33.987 -1808.479055 -1818.536142 -1828.612054 -1687.742559
64796    gdb_64797              CC1(CC(=O)C#N)CN1       2.56336    1.238180    0.974370   4.7584   73.93 -0.2607 -0.0854  0.1753  1227.4587  0.134463 -418.001392 -417.992090 -417.991146 -418.036789  32.987 -1685.661739 -1694.933812 -1704.416728 -1571.373525
64797    gdb_64798              CC1(CC(=O)C#N)CO1       2.56630    1.273560    0.987920   4.8584   70.13 -0.2871 -0.0911  0.1960  1197.6573  0.121507 -437.883580 -437.874325 -437.873381 -437.918917  32.341 -1624.004587 -1632.417600 -1641.307520 -1516.416287
64798    gdb_64799              CC1(CC1)NC(=N)C#N       3.45794    0.957800    0.911160   3.0398   79.92 -0.2510 -0.0412  0.2099  1345.6018  0.147025 -398.132701 -398.123310 -398.122366 -398.167104  34.567 -1755.788380 -1765.893157 -1775.969069 -1634.138858
64799    gdb_64800              CC1(CC1)NC(=O)C#C       3.49780    0.962300    0.917070   3.4603   80.62 -0.2531 -0.0252  0.2280  1351.2715  0.145178 -401.930529 -401.920921 -401.919976 -401.965278  35.421 -1789.798740 -1799.767976 -1809.843260 -1668.726526
64800    gdb_64801              CC1(CC1)OC(=N)C#C       3.46537    1.013670    0.950920   0.7982   81.16 -0.2626 -0.0275  0.2350  1312.8724  0.144843 -401.904547 -401.895186 -401.894241 -401.938721  35.037 -1773.494801 -1783.619031 -1793.694316 -1652.061770
64801    gdb_64802              CC1(CC1)OC(=N)C#N       3.47062    1.011430    0.949710   3.1454   75.65 -0.2868 -0.0535  0.2332  1288.6825  0.134306 -418.006025 -417.996971 -417.996026 -418.040088  33.140 -1688.568988 -1697.996683 -1707.478972 -1573.443677
64802    gdb_64803              CC1(CC1)OC(=O)C#C       3.52923    1.019150    0.957380   1.7166   76.60 -0.2730 -0.0412  0.2318  1290.9460  0.132514 -421.805767 -421.796484 -421.795540 -421.840028  34.072 -1723.780401 -1733.065024 -1742.547940 -1609.139526
64803    gdb_64804              CC1(CC1)OC(=O)C#N       3.51711    1.017510    0.955520   4.3833   71.20 -0.2993 -0.0683  0.2310  1267.9543  0.121936 -437.905393 -437.896403 -437.895459 -437.939564  32.251 -1637.692441 -1646.271744 -1655.161664 -1529.372465
64804    gdb_64805              C#CC(=O)CC1(CC1)O       3.71819    0.947950    0.857050   3.3164   76.25 -0.2492 -0.0692  0.1800  1360.5649  0.132709 -421.789297 -421.780115 -421.779171 -421.823757  34.148 -1713.445327 -1722.793329 -1732.276245 -1598.929328
64805    gdb_64806              C1CC1(CC(=O)C#N)O       2.55925    1.288260    1.011830   2.6200   69.73 -0.2807 -0.0930  0.1877  1176.0514  0.121755 -437.884717 -437.875601 -437.874657 -437.919524  32.797 -1624.718065 -1633.218302 -1642.108222 -1516.797185
64806    gdb_64807             CC1(CC(=N)O1)C1CC1       2.61924    1.373390    1.120800   2.9113   80.13 -0.2598  0.0305  0.2903  1174.8110  0.170312 -403.147111 -403.138340 -403.137396 -403.180637  33.831 -1925.363274 -1937.634840 -1948.896744 -1790.152655
64807    gdb_64808             CC1(CC(=N)O1)C1CN1       2.63941    1.392380    1.131150   1.6487   76.39 -0.2512  0.0220  0.2732  1144.0925  0.159279 -419.186755 -419.178154 -419.177210 -419.220174  32.768 -1801.636070 -1813.125132 -1823.794040 -1672.735681
64808    gdb_64809             CC1(CC(=N)O1)C1CO1       2.85816    1.317520    1.097200   2.1608   73.07 -0.2619  0.0236  0.2854  1148.1509  0.146269 -439.066422 -439.057862 -439.056917 -439.099937  32.094 -1738.396968 -1749.023205 -1759.098490 -1616.294384
64809    gdb_64810             CC1(CC(=O)C1)C2CC2       3.78995    0.963320    0.950750   2.9393   82.87 -0.2369 -0.0161  0.2208  1339.4647  0.180879 -387.088393 -387.079306 -387.078362 -387.122857  35.051 -2037.121372 -2050.083826 -2061.938726 -1896.121982
64810    gdb_64811             CC1(CC(=O)C1)C1CO1       2.96893    1.180390    1.032770   3.7229   75.45 -0.2413 -0.0165  0.2248  1211.2282  0.156970 -423.014545 -423.005749 -423.004805 -423.048207  33.270 -1854.447855 -1865.815180 -1876.484088 -1726.060141
64811    gdb_64812             CC1(CC(=O)C1)N2CC2       3.08100    1.176880    1.046610   2.6569   79.55 -0.2330 -0.0193  0.2137  1217.8353  0.168760 -403.124817 -403.115946 -403.115002 -403.158486  34.254 -1911.373589 -1923.582404 -1934.844308 -1776.252703
64812    gdb_64813             CC1(CC(=O)N1)C1CC1       2.69606    1.278120    1.067630   3.8633   79.26 -0.2452  0.0336  0.2788  1207.0163  0.170280 -403.165483 -403.156564 -403.155620 -403.199185  34.350 -1936.891870 -1949.070564 -1960.332468 -1801.791692
64813    gdb_64814             CC1(CC(=O)N1)C1CN1       3.62135    1.029760    0.984070   3.8783   76.32 -0.2465  0.0335  0.2800  1265.8544  0.158965 -419.202501 -419.193580 -419.192636 -419.236911  33.518 -1811.516827 -1822.805086 -1833.473994 -1683.238299
64814    gdb_64815             CC1(CC(=O)N1)C1CO1       3.78913    1.022130    0.982930   3.5105   72.77 -0.2515  0.0318  0.2834  1247.3592  0.146387 -439.086002 -439.077273 -439.076329 -439.119878  32.646 -1750.683594 -1761.203782 -1771.279694 -1628.807541
64815    gdb_64816             CC1(CC(=O)O1)C1CC1       2.63481    1.375040    1.120630   4.1556   75.02 -0.2701  0.0131  0.2832  1153.8804  0.158297 -423.051984 -423.043387 -423.042443 -423.085370  32.817 -1877.941164 -1889.433364 -1900.102272 -1749.380258
64816    gdb_64817             CC1(CC(=O)O1)C1CN1       2.65656    1.393300    1.130740   3.1886   71.36 -0.2546  0.0040  0.2586  1123.5219  0.147266 -439.091364 -439.082942 -439.081998 -439.124622  31.749 -1754.048297 -1764.761131 -1774.837043 -1631.784444
64817    gdb_64818             CC1(CC(=O)O1)C1CO1       2.87937    1.317680    1.096590   3.8028   68.03 -0.2762  0.0057  0.2819  1127.1071  0.134234 -458.970864 -458.962472 -458.961528 -459.004262  31.086 -1690.704401 -1700.547507 -1710.030423 -1575.265963
64818    gdb_64819             C1CC1C2(CC(=O)C2)O       3.41210    1.055960    1.004140   1.8447   75.93 -0.2394 -0.0245  0.2149  1254.8923  0.156881 -423.016937 -423.008048 -423.007104 -423.050831  34.105 -1855.948856 -1867.257824 -1877.926732 -1727.706725
64819    gdb_64820             OC1(CC(=O)C1)C1CN1       3.54148    1.052220    1.004800   2.6805   72.18 -0.2427 -0.0310  0.2117  1229.8260  0.145798 -439.057653 -439.048883 -439.047939 -439.091625  33.090 -1732.894341 -1743.388802 -1753.464714 -1611.078529
64820    gdb_64821             OC1(CC(=O)C1)C1CO1       3.08625    1.181280    1.040750   2.3147   68.39 -0.2474 -0.0271  0.2203  1169.6061  0.132830 -458.937722 -458.929038 -458.928093 -458.971466  32.404 -1669.907498 -1679.567372 -1689.049660 -1554.686178
64821    gdb_64822              CC1(CC1)CC(=O)C=O       2.38377    1.298820    0.970110   1.0975   76.55 -0.2464 -0.0964  0.1501  1253.1782  0.156511 -423.036014 -423.026424 -423.025480 -423.071137  34.646 -1867.919845 -1878.788929 -1889.457837 -1740.448922
64822    gdb_64823              CC1(CC(=O)C=O)CN1       2.48337    1.369460    1.062320   3.1850   73.45 -0.2367 -0.0760  0.1607  1173.8736  0.145171 -439.077272 -439.067894 -439.066950 -439.111831  33.763 -1745.205440 -1755.318376 -1765.394288 -1623.757976
64823    gdb_64824              CC1(CC(=O)C=O)CO1       2.49730    1.401100    1.070150   2.5288   69.21 -0.2484 -0.0886  0.1598  1149.5163  0.132255 -458.959862 -458.950502 -458.949558 -458.994650  33.116 -1683.800547 -1693.036225 -1702.519141 -1569.234347
64824    gdb_64825              CC1(CC1)NC(=N)C=O       3.73656    0.895420    0.863330   3.4836   79.20 -0.2380 -0.0685  0.1695  1412.2298  0.157520 -419.206541 -419.196928 -419.195984 -419.241289  35.265 -1814.051963 -1824.905986 -1835.574894 -1685.985534
64825    gdb_64826              CC1(CC1)NC(=O)C=O       2.97578    1.032950    0.945210   2.1808   74.13 -0.2476 -0.0759  0.1717  1315.1803  0.145602 -439.111563 -439.102153 -439.101209 -439.146556  34.008 -1766.723352 -1776.816206 -1786.892118 -1645.548226
64826    gdb_64827              CC1(CC1)OC(=N)C=O       3.72369    0.946310    0.901990   2.2780   74.51 -0.2668 -0.0758  0.1911  1350.7684  0.145021 -439.083823 -439.074550 -439.073606 -439.118204  33.833 -1749.316252 -1759.495075 -1769.570987 -1627.757091
64827    gdb_64828              CC1(CC1)OC(=O)C=O       3.05003    1.079230    0.976130   1.9421   70.07 -0.2616 -0.0842  0.1774  1266.8220  0.132508 -458.980568 -458.971266 -458.970322 -459.015353  33.075 -1696.793749 -1706.065822 -1715.548738 -1582.225665
64828    gdb_64829              C1CC1(CC(=O)C=O)O       2.46481    1.342390    1.024300   0.8502   69.81 -0.2512 -0.1086  0.1426  1175.4586  0.132878 -458.962231 -458.953144 -458.952200 -458.996843  33.112 -1685.287116 -1694.694104 -1704.177020 -1570.610474
64829    gdb_64830             CC1(CC(=O)C=C1)C#C       3.05233    1.152030    1.111790   3.1987   81.36 -0.2419 -0.0516  0.1903  1171.3425  0.134323 -384.693547 -384.684911 -384.683967 -384.726992  32.818 -1790.037193 -1799.728442 -1809.211358 -1675.140296
64830    gdb_64831             CC1(CC(=O)C=C1)C#N       3.08589    1.152650    1.116930   3.3119   75.86 -0.2592 -0.0688  0.1904  1145.4881  0.124057 -400.800269 -400.791993 -400.791049 -400.833490  30.735 -1708.402038 -1717.430010 -1726.319930 -1599.741952
64831    gdb_64832             CC1(NC(=O)C=C1)C#C       2.92186    1.249770    1.167490   3.9211   77.53 -0.2487 -0.0355  0.2132  1117.8884  0.123185 -400.760120 -400.751617 -400.750673 -400.793053  32.426 -1683.208179 -1692.093706 -1700.983626 -1574.367370
64832    gdb_64833             CC1(OC(=N)C=C1)C#C       2.97006    1.270100    1.208870   4.1030   79.86 -0.2526 -0.0392  0.2134  1105.7256  0.122890 -400.733936 -400.725583 -400.724639 -400.766706  31.955 -1666.777483 -1675.757137 -1684.647057 -1557.834391
64833    gdb_64834             CC1(OC(=N)C=C1)C#N       2.97660    1.275150    1.215260   3.6649   74.54 -0.2726 -0.0552  0.2174  1079.7382  0.112446 -416.842659 -416.834642 -416.833698 -416.875241  29.965 -1586.397973 -1594.699289 -1602.996213 -1483.714283
64834    gdb_64835             CC1(OC(=O)C=C1)C#C       2.98495    1.270900    1.209290   4.6001   73.76 -0.2720 -0.0505  0.2216  1084.1993  0.110792 -420.639182 -420.631002 -420.630058 -420.671820  30.923 -1619.589434 -1627.789094 -1636.086018 -1517.301074
64835    gdb_64836             CC1(OC(=O)C=C1)C#N       3.00609    1.274600    1.216720   4.8447   68.53 -0.2926 -0.0706  0.2219  1059.1464  0.100323 -436.742680 -436.734824 -436.733880 -436.775161  28.966 -1535.931189 -1543.444982 -1551.148910 -1439.921684
64836    gdb_64837             OC1(CC(=O)C=C1)C#C       3.05209    1.179350    1.130070   3.9334   74.50 -0.2462 -0.0573  0.1888  1123.0042  0.110478 -420.616406 -420.607974 -420.607030 -420.649761  31.670 -1605.297289 -1613.338817 -1621.635741 -1503.458853
64837    gdb_64838             OC1(CC(=O)C=C1)C#N       3.09468    1.177020    1.135040   3.2905   69.09 -0.2645 -0.0769  0.1875  1098.6854  0.100121 -436.720715 -436.712663 -436.711719 -436.753814  29.622 -1522.147954 -1529.538755 -1537.242683 -1426.526250
64838    gdb_64839             CC1(CC(=O)C=C1)C=O       2.91080    1.186920    1.116310   3.0738   75.52 -0.2477 -0.0541  0.1936  1154.9665  0.134280 -421.872624 -421.863981 -421.863036 -421.906641  31.585 -1765.733770 -1775.419999 -1784.902287 -1650.939783
64839    gdb_64840             CC1(NC(=O)C=C1)C=O       3.39043    1.132640    1.110060   2.1774   72.95 -0.2537 -0.0565  0.1972  1139.7264  0.123190 -437.943419 -437.934859 -437.933915 -437.977124  31.272 -1661.554098 -1670.403230 -1679.293150 -1552.941703
64840    gdb_64841             CC1(OC(=N)C=C1)C=O       3.40559    1.163020    1.152610   3.4148   74.83 -0.2493 -0.0607  0.1887  1124.2220  0.122822 -437.917157 -437.908768 -437.907823 -437.950453  30.853 -1645.074457 -1654.030893 -1662.920185 -1536.205410
64841    gdb_64842             CC1(OC(=O)C=C1)C=O       3.41528    1.163210    1.154190   3.1290   68.93 -0.2691 -0.0700  0.1991  1101.9216  0.110758 -457.822193 -457.813986 -457.813042 -457.855331  29.814 -1597.754631 -1605.936721 -1614.233645 -1495.524002
64842    gdb_64843             OC1(CC(=O)C=C1)C=O       3.48572    1.119270    1.075420   1.7969   69.26 -0.2531 -0.0724  0.1806  1132.6130  0.111155 -457.802760 -457.794765 -457.793821 -457.835720  29.838 -1585.560248 -1593.875370 -1602.172294 -1483.217923
64843    gdb_64844              CC1(CC(C1)C#C)C#C       3.26938    0.993420    0.871790   0.6550   89.02 -0.2539  0.0328  0.2868  1375.0745  0.156407 -348.681674 -348.672184 -348.671240 -348.715663  36.474 -1918.920012 -1929.853101 -1940.522009 -1791.249541
64844    gdb_64845              CC1(CC(C1)C#C)C#N       3.29165    0.996740    0.876190   3.8107   83.39 -0.2706  0.0155  0.2861  1346.4520  0.146325 -364.789760 -364.780649 -364.779705 -364.823555  34.266 -1838.140778 -1848.422513 -1858.498425 -1716.725945
64845    gdb_64846              CC1(CC(C1)C#N)C#C       3.26669    0.997130    0.874830   4.0626   83.38 -0.2713  0.0144  0.2857  1344.1816  0.146281 -364.789595 -364.780494 -364.779550 -364.823415  34.269 -1838.037239 -1848.325249 -1858.401161 -1716.638093
64846    gdb_64847              CC1(CC(C1)C#N)C#N       3.30098    0.997900    0.878060   4.7327   77.81 -0.3207 -0.0033  0.3174  1317.2617  0.136094 -380.895964 -380.887218 -380.886274 -380.929602  32.159 -1756.180573 -1765.802168 -1775.285084 -1641.044594
64847    gdb_64848              CC1(CC(N1)C#C)C#N       3.29927    1.030740    0.897540   4.6230   79.87 -0.2593  0.0035  0.2628  1308.6708  0.134655 -380.826636 -380.817644 -380.816700 -380.860329  33.666 -1712.676629 -1722.143857 -1731.626773 -1597.575163
64848    gdb_64849              CC1(CC(N1)C#N)C#C       3.26959    1.032760    0.896990   4.8220   79.79 -0.2601  0.0019  0.2620  1305.4566  0.134610 -380.826230 -380.817246 -380.816301 -380.859929  33.672 -1712.421860 -1721.894109 -1731.376397 -1597.324160
64849    gdb_64850              CC1(CC(N1)C#N)C#N       3.28236    1.037910    0.901890   5.9002   74.26 -0.2798 -0.0161  0.2636  1277.6230  0.124321 -396.931747 -396.923096 -396.922152 -396.965295  31.644 -1630.030556 -1638.822585 -1647.712505 -1521.215475
64850    gdb_64851              CC1(CC(O1)C#C)C#C       2.78405    1.217210    0.978250   1.7958   80.84 -0.2596  0.0078  0.2675  1236.6345  0.132141 -384.602332 -384.593025 -384.592081 -384.636718  34.828 -1732.798960 -1742.069150 -1751.552067 -1618.492548
64851    gdb_64852              CC1(CC(O1)C#C)C#N       2.76110    1.256220    1.000270   4.1334   75.47 -0.2775 -0.0095  0.2680  1195.9180  0.121793 -400.708167 -400.699192 -400.698248 -400.742420  32.778 -1650.607204 -1659.196547 -1668.086467 -1542.594707
64852    gdb_64853              CC1(CC(O1)C#N)C#C       2.71951    1.264640    1.000080   4.4329   75.34 -0.2800 -0.0112  0.2688  1192.3754  0.121820 -400.707617 -400.698663 -400.697719 -400.741828  32.759 -1650.262074 -1658.864595 -1667.754515 -1542.223222
64853    gdb_64854              CC1(CC(O1)C#N)C#N       2.78629    1.252270    1.001050   6.1356   70.22 -0.3098 -0.0309  0.2788  1171.9072  0.111436 -416.810950 -416.802328 -416.801384 -416.844925  30.777 -1566.500290 -1574.421964 -1582.718888 -1464.690720
64854    gdb_64855              NC1(CC(C1)C#C)C#N       3.49059    0.978570    0.873390   2.7337   80.22 -0.2643  0.0136  0.2779  1329.1810  0.135528 -380.834964 -380.826035 -380.825091 -380.868569  33.726 -1717.902524 -1727.409285 -1736.892201 -1602.745837
64855    gdb_64856              NC1(CC(C1)C#N)C#N       3.52196    0.977130    0.874370   4.2145   74.68 -0.2877 -0.0047  0.2830  1300.5011  0.125331 -396.941472 -396.932919 -396.931974 -396.974885  31.596 -1636.133081 -1644.986606 -1653.875898 -1527.233287
64856    gdb_64857              OC1(CC(C1)C#C)C#C       3.55170    0.973210    0.870240   1.3195   81.96 -0.2555  0.0258  0.2813  1338.9559  0.132637 -384.606506 -384.597286 -384.596342 -384.640317  35.247 -1735.418183 -1744.742966 -1754.225882 -1620.750953
64857    gdb_64858              OC1(CC(C1)C#C)C#N       3.55270    0.977980    0.874560   3.0503   76.45 -0.2713  0.0068  0.2781  1310.2155  0.122408 -400.712336 -400.703502 -400.702557 -400.745946  33.094 -1653.223289 -1661.901111 -1670.790403 -1544.807304
64858    gdb_64859              OC1(CC(C1)C#N)C#C       3.56344    0.974970    0.872580   4.2605   76.41 -0.2767  0.0090  0.2857  1308.5276  0.122477 -400.714365 -400.705525 -400.704581 -400.748010  33.057 -1654.496504 -1663.170561 -1672.060481 -1546.102482
64859    gdb_64860              OC1(CC(C1)C#N)C#N       3.57456    0.977950    0.876040   3.6692   70.98 -0.3130 -0.0104  0.3026  1281.1808  0.112165 -416.818346 -416.809875 -416.808931 -416.851789  30.989 -1571.141346 -1579.157774 -1587.454698 -1468.997941
64860    gdb_64861              CC1(CC(C1)C#C)C=O       3.95612    0.896200    0.830340   2.1130   83.46 -0.2504 -0.0279  0.2224  1411.7058  0.156477 -385.861232 -385.851765 -385.850821 -385.895691  35.159 -1894.918420 -1905.865315 -1916.534223 -1767.286855
64861    gdb_64862              CC1(CC(C1)C#N)C=O       3.95641    0.898110    0.832330   2.5589   77.76 -0.2643 -0.0416  0.2227  1380.6290  0.146278 -401.968405 -401.959304 -401.958360 -402.002719  33.033 -1813.566271 -1823.853653 -1833.929565 -1692.221091
64862    gdb_64863              CC1(CC(N1)C#N)C=O       3.84614    0.941440    0.860510   3.7044   73.88 -0.2551 -0.0445  0.2106  1333.1106  0.134717 -418.007205 -417.998199 -417.997255 -418.041489  32.495 -1689.309449 -1698.767264 -1708.250180 -1574.322817
64863    gdb_64864              CC1(CC(O1)C#C)C=O       2.66932    1.278780    1.026210   1.9253   74.99 -0.2465 -0.0311  0.2154  1192.4255  0.132035 -421.782941 -421.773587 -421.772643 -421.817817  33.721 -1709.456880 -1718.696950 -1728.179866 -1595.201924
64864    gdb_64865              CC1(CC(O1)C#N)C=O       2.68900    1.277200    1.027750   4.9535   69.70 -0.2632 -0.0459  0.2173  1167.9629  0.121655 -437.887268 -437.878252 -437.877308 -437.921970  31.724 -1626.318840 -1634.881828 -1643.771748 -1518.332072
64865    gdb_64866              OC1(CC(C1)C#C)C=O       2.87662    1.214710    0.988760   1.9738   74.95 -0.2659 -0.0375  0.2284  1198.1730  0.133351 -421.791816 -421.782985 -421.782040 -421.825362  33.367 -1715.026023 -1724.594280 -1734.076568 -1599.936479
64866    gdb_64867              OC1(CC(C1)C#N)C=O       2.91265    1.213440    0.992560   2.7432   69.73 -0.2840 -0.0504  0.2336  1171.7475  0.123126 -437.898776 -437.890321 -437.889377 -437.932184  31.221 -1633.540214 -1642.455234 -1651.345154 -1524.741448
64867    gdb_64868              CC1(CC(C1)C=O)C#C       3.49400    0.911850    0.820900   2.4841   83.55 -0.2493 -0.0275  0.2219  1424.1448  0.156392 -385.859599 -385.850125 -385.849181 -385.894160  35.233 -1893.893698 -1904.836200 -1915.505108 -1766.326138
64868    gdb_64869              CC1(CC(C1)C=O)C#N       3.50922    0.914320    0.824000   2.5893   77.89 -0.2626 -0.0405  0.2221  1395.7359  0.146242 -401.967017 -401.957903 -401.956959 -402.001431  33.095 -1812.695288 -1822.974513 -1833.050425 -1691.412859
64869    gdb_64870              CC1(CC(N1)C=O)C#N       3.47067    0.955000    0.851580   3.7562   74.07 -0.2554 -0.0434  0.2120  1348.4617  0.134565 -418.006390 -417.997364 -417.996420 -418.040691  32.615 -1688.798029 -1698.243294 -1707.726210 -1573.822065
64870    gdb_64871              CC1(CC(O1)C=O)C#C       2.63747    1.252930    1.009140   2.1056   74.55 -0.2472 -0.0321  0.2150  1208.0638  0.131841 -421.781973 -421.772595 -421.771651 -421.817110  33.738 -1708.849452 -1718.074461 -1727.557377 -1594.758275
64871    gdb_64872              CC1(CC(O1)C=O)C#N       2.69941    1.240930    1.010610   4.5142   69.38 -0.2633 -0.0459  0.2173  1187.4980  0.121503 -437.886784 -437.877747 -437.876803 -437.921677  31.737 -1626.015126 -1634.564936 -1643.454856 -1518.148211
64872    gdb_64873              CC1(CN(C1)C=O)C#C       3.45771    0.963430    0.890150   3.9243   81.15 -0.2449  0.0221  0.2671  1349.3259  0.145648 -401.925812 -401.916378 -401.915434 -401.960946  33.952 -1786.838780 -1796.917202 -1806.993114 -1666.008157
64873    gdb_64874              CC1(CN(C1)C=O)C#N       3.47292    0.967020    0.894800   3.7859   75.75 -0.2593  0.0079  0.2672  1320.5552  0.135374 -418.031757 -418.022660 -418.021716 -418.066812  31.874 -1704.716050 -1714.116762 -1723.599678 -1590.213228
64874    gdb_64875              C1C(CN1C=O)(C#N)N       3.67639    0.954530    0.896560   3.4330   72.59 -0.2583  0.0042  0.2626  1299.4354  0.124421 -434.075021 -434.066039 -434.065095 -434.110112  31.424 -1583.260428 -1591.844123 -1600.734043 -1475.157570
64875    gdb_64876              OC1(CC(C1)C=O)C#C       2.74952    1.150760    0.932740   2.9769   75.17 -0.2476 -0.0212  0.2264  1251.1076  0.132538 -421.783573 -421.774285 -421.773341 -421.817986  34.113 -1709.853466 -1719.134952 -1728.617868 -1595.307973
64876    gdb_64877              OC1(CC(C1)C=O)C#N       3.77324    0.901590    0.823590   1.7141   71.11 -0.2642 -0.0423  0.2219  1357.9122  0.122191 -437.889043 -437.880163 -437.879219 -437.923352  32.000 -1627.432669 -1636.080998 -1644.970918 -1519.199289
64877    gdb_64878              C#CC1(CN(C1)C=O)O       3.53801    0.970050    0.898100   4.9150   74.10 -0.2457  0.0094  0.2551  1303.4574  0.121696 -437.849061 -437.839810 -437.838866 -437.884481  32.828 -1602.343604 -1610.759127 -1619.649047 -1494.807387
64878    gdb_64879              C1C(CN1C=O)(C#N)O       3.63978    0.964960    0.901290   3.7641   68.89 -0.2612 -0.0111  0.2501  1277.0917  0.111335 -453.952366 -453.943500 -453.942556 -453.987272  30.793 -1518.564250 -1526.332184 -1534.629108 -1417.082867
64879    gdb_64880              CC1(CC(C1)C=O)C=O       4.21833    0.826870    0.779430   0.3037   77.77 -0.2501 -0.0451  0.2050  1466.6410  0.156364 -423.038066 -423.028600 -423.027656 -423.073151  33.986 -1869.207494 -1880.154388 -1890.823296 -1741.712725
64880    gdb_64881              CC1(CC(N1)C=O)C=O       3.03612    1.011410    0.879270   3.9426   73.59 -0.2425 -0.0331  0.2094  1337.1053  0.144687 -439.079906 -439.070453 -439.069509 -439.115176  33.552 -1746.858299 -1756.924171 -1767.000083 -1625.856994
64881    gdb_64882              CC1(CC(O1)C=O)C=O       2.82853    1.134130    0.948750   3.2563   69.66 -0.2534 -0.0435  0.2099  1251.9087  0.131841 -458.961479 -458.952083 -458.951139 -458.996903  32.726 -1684.815229 -1694.028316 -1703.511232 -1570.648124
64882    gdb_64883              CC1(CN(C1)C=O)C=O       2.95810    1.052620    0.930970   4.2014   75.36 -0.2479 -0.0394  0.2084  1300.3453  0.145574 -439.104685 -439.095270 -439.094325 -439.140329  32.743 -1762.407345 -1772.497062 -1782.572346 -1641.640728
64883    gdb_64884              OC1(CC(C1)C=O)C=O       3.58088    0.944930    0.849960   0.6355   70.74 -0.2588 -0.0519  0.2069  1334.9811  0.132818 -458.967245 -458.958231 -458.957287 -459.001995  32.459 -1688.433446 -1697.886242 -1707.369158 -1573.843400
64884    gdb_64885              C1C(CN1C=O)(C=O)O       4.26738    0.892230    0.863970   2.6104   68.85 -0.2539 -0.0568  0.1971  1328.9312  0.122391 -475.033877 -475.025073 -475.024129 -475.068477  31.042 -1581.641455 -1590.336847 -1599.226767 -1473.334656
64885    gdb_64886              CC1(CC1(C)C#C)C#C       1.96975    1.685790    1.081550   1.0365   88.87 -0.2359  0.0388  0.2747  1183.3864  0.154784 -348.680528 -348.670344 -348.669400 -348.714770  38.550 -1918.200887 -1928.698485 -1939.367393 -1790.689175
64886    gdb_64887              CC1(CC1(C)C#N)C#C       1.98028    1.706530    1.093280   4.2925   83.42 -0.2577  0.0216  0.2794  1154.5961  0.144569 -364.788509 -364.778649 -364.777705 -364.822708  36.364 -1837.355765 -1847.167495 -1857.243407 -1716.194444
64887    gdb_64888              CC1(CC1(C)C#N)C#N       2.00780    1.698730    1.098350   6.7580   78.08 -0.2975  0.0029  0.3004  1131.4882  0.134336 -380.893131 -380.883656 -380.882712 -380.927091  34.257 -1754.402840 -1763.566981 -1773.049897 -1639.468919
64888    gdb_64889              CC1(CC1(N)C#C)C#N       1.99823    1.716530    1.098710   4.2843   80.31 -0.2584  0.0176  0.2760  1129.5420  0.133902 -380.835277 -380.825695 -380.824751 -380.869082  35.756 -1718.098934 -1727.195932 -1736.678848 -1603.067749
64889    gdb_64890              CC1(CC1(N)C#N)C#C       1.98419    1.730500    1.098370   4.9860   80.39 -0.2395  0.0149  0.2545  1128.8497  0.133315 -380.829453 -380.819677 -380.818732 -380.863501  36.236 -1714.444322 -1723.419583 -1732.901872 -1599.565622
64890    gdb_64891              CC1(CC1(N)C#N)C#N       2.02860    1.705530    1.103060   6.1050   75.02 -0.2863 -0.0013  0.2850  1106.9952  0.123568 -396.939561 -396.930331 -396.929387 -396.973199  33.709 -1634.933911 -1643.362612 -1652.252532 -1526.175307
64891    gdb_64892              CC1(CC1(O)C#C)C#C       2.01348    1.691010    1.091830   1.3689   81.77 -0.2399  0.0277  0.2676  1138.8017  0.130938 -384.603972 -384.594067 -384.593122 -384.637966  37.358 -1733.828075 -1742.723015 -1752.205303 -1619.275679
64892    gdb_64893              CC1(CC1(O)C#C)C#N       2.00908    1.717370    1.101640   3.2201   76.76 -0.2575  0.0077  0.2652  1110.6479  0.121050 -400.713083 -400.703666 -400.702722 -400.746793  34.941 -1653.692038 -1662.004022 -1670.893942 -1545.338804
64893    gdb_64894              CC1(CC1(O)C#N)C#C       2.01733    1.717100    1.103950   3.7442   76.42 -0.2628  0.0090  0.2719  1109.9901  0.120793 -400.709571 -400.700085 -400.699141 -400.743335  35.123 -1651.488226 -1659.756912 -1668.646832 -1543.168878
64894    gdb_64895              CC1(CC1(O)C#N)C#N       2.04895    1.706330    1.109030   6.2533   71.24 -0.3011 -0.0084  0.2927  1087.1248  0.110382 -416.813772 -416.804598 -416.803654 -416.847434  33.100 -1568.271120 -1575.846409 -1584.143333 -1466.265140
64895    gdb_64896              CC1(NC1(C)C#C)C#C       2.01393    1.704180    1.077050   0.8252   85.73 -0.2344  0.0242  0.2586  1164.0931  0.143254 -364.725278 -364.715175 -364.714231 -364.759572  37.746 -1797.677743 -1807.336989 -1817.412901 -1676.576036
64896    gdb_64897              CC1(NC1(C)C#N)C#C       2.02163    1.728310    1.089120   3.0482   80.39 -0.2579  0.0058  0.2637  1135.2674  0.133021 -380.831373 -380.821627 -380.820683 -380.865528  35.582 -1715.649139 -1724.643226 -1734.126142 -1600.837582
64897    gdb_64898              CC1(NC1(C)C#N)C#N       2.04709    1.724240    1.094650   5.2116   75.19 -0.2887 -0.0138  0.2749  1112.0546  0.122539 -396.934137 -396.924721 -396.923777 -396.968132  33.609 -1631.530303 -1639.842287 -1648.732207 -1522.995718
64898    gdb_64899              CC1(OC1(C)C#C)C#C       2.05556    1.698640    1.069640   1.7920   81.47 -0.2535  0.0144  0.2679  1153.8323  0.130241 -384.605533 -384.595497 -384.594553 -384.639887  37.046 -1734.807616 -1743.620353 -1753.103269 -1620.481124
64899    gdb_64900              CC1(OC1(C)C#N)C#C       2.06301    1.721890    1.080610   4.0277   76.29 -0.2771 -0.0050  0.2722  1125.5832  0.119849 -400.710577 -400.700861 -400.699917 -400.744830  34.998 -1652.119500 -1660.243859 -1669.133779 -1544.107004
64900    gdb_64901              CC1(OC1(C)C#N)C#N       2.09062    1.715630    1.085290   6.2056   71.18 -0.3179 -0.0259  0.2920  1102.9201  0.109409 -416.811966 -416.802583 -416.801638 -416.846041  33.038 -1567.137839 -1574.581978 -1582.878275 -1465.391020
64901    gdb_64902              NC1(CC1(N)C#N)C#C       2.01319    1.736720    1.110320   5.2266   76.63 -0.2452  0.0132  0.2584  1101.0751  0.122937 -396.876498 -396.867144 -396.866199 -396.910053  35.214 -1595.361311 -1603.712201 -1612.601494 -1486.550623
64902    gdb_64903              NC1(CC1(N)C#N)C#N       2.04871    1.721390    1.114880   6.7891   71.43 -0.2617 -0.0059  0.2558  1078.7538  0.112544 -412.980125 -412.971106 -412.970162 -413.013530  33.207 -1511.784015 -1519.455940 -1527.752864 -1409.256575
64903    gdb_64904              NC1(CC1(O)C#C)C#N       2.04433    1.716810    1.107540   4.6554   73.75 -0.2409  0.0048  0.2457  1086.0789  0.109748 -416.752425 -416.743016 -416.742072 -416.786139  34.740 -1529.775326 -1537.203150 -1545.500074 -1427.801976
64904    gdb_64905              NC1(CC1(O)C#N)C#C       2.03775    1.721640    1.107710   3.0897   73.73 -0.2420  0.0035  0.2454  1085.6853  0.109865 -416.752170 -416.742863 -416.741919 -416.785740  34.628 -1529.615311 -1537.107141 -1545.404065 -1427.551600
64905    gdb_64906              NC1(CC1(O)C#N)C#N       2.07022    1.710360    1.112120   6.1323   68.62 -0.2663 -0.0149  0.2514  1063.4740  0.099391 -432.854882 -432.845867 -432.844923 -432.888366  32.669 -1445.463844 -1452.249726 -1459.953654 -1349.723541
64906    gdb_64907              OC1(CC1(O)C#C)C#C       2.06462    1.695030    1.100640   2.1917   74.57 -0.2454  0.0152  0.2606  1095.8312  0.106783 -420.520601 -420.510838 -420.509893 -420.554563  36.302 -1545.178789 -1552.385102 -1560.681399 -1443.721251
64907    gdb_64908              OC1(CC1(O)C#N)C#C       2.05410    1.728280    1.115750   3.3370   69.24 -0.2591 -0.0067  0.2525  1064.8590  0.096891 -436.629661 -436.620545 -436.619601 -436.663100  33.771 -1465.010749 -1471.733881 -1479.437809 -1369.602398
64908    gdb_64909              OC1(CC1(O)C#N)C#N       2.09382    1.717810    1.119010   6.0902   64.31 -0.3044 -0.0227  0.2817  1043.8556  0.086220 -452.727649 -452.718704 -452.717760 -452.761095  32.045 -1377.894930 -1383.836185 -1390.947117 -1288.868345
64909    gdb_64910              CC1(CC1(C)C#C)C=O       2.19090    1.442530    1.043280   2.9147   83.73 -0.2431 -0.0191  0.2240  1208.3143  0.155138 -385.863884 -385.853768 -385.852824 -385.898577  37.165 -1896.582574 -1907.122215 -1917.791123 -1769.097846
64910    gdb_64911              CC1(CC1(C)C#N)C=O       2.21087    1.449980    1.050500   4.6954   78.18 -0.2626 -0.0349  0.2277  1181.4471  0.144887 -401.970557 -401.960805 -401.959861 -402.005042  35.049 -1814.916670 -1824.795544 -1834.871457 -1693.678794
64911    gdb_64912              CC1(CC1(O)C#C)C=O       2.24894    1.447450    1.053900   3.6666   76.81 -0.2457 -0.0226  0.2231  1162.6189  0.131256 -421.786095 -421.776272 -421.775328 -421.820448  35.986 -1711.436044 -1720.381812 -1729.864728 -1596.852900
64912    gdb_64913              CC1(CC1(O)C#N)C=O       1.99390    1.803730    1.138710   5.0602   70.99 -0.2688 -0.0457  0.2231  1079.3136  0.120776 -437.889303 -437.879821 -437.878877 -437.923386  33.939 -1627.595821 -1635.866390 -1644.756310 -1519.220624
64913    gdb_64914              CC1(CC1(O)C=O)C#C       1.95491    1.807980    1.123220   2.5977   76.59 -0.2414 -0.0313  0.2101  1106.6003  0.131155 -421.785808 -421.776057 -421.775113 -421.819808  36.049 -1711.255949 -1720.246898 -1729.729814 -1596.451294
64914    gdb_64915              CC1(CC1(O)C=O)C#N       2.28780    1.460540    1.077290   3.1156   72.25 -0.2688 -0.0542  0.2146  1128.1311  0.121556 -437.899571 -437.890416 -437.889472 -437.933309  33.348 -1634.039084 -1642.514848 -1651.404768 -1525.447396
64915    gdb_64916              CC1(NC1(C)C#C)C=O       2.24135    1.456310    1.039710   2.2648   81.03 -0.2537 -0.0335  0.2202  1189.0357  0.143612 -401.907158 -401.897171 -401.896227 -401.941848  36.322 -1775.133227 -1784.864637 -1794.940549 -1654.023990
64916    gdb_64917              CC1(NC1(C)C#N)C=O       2.25562    1.467890    1.047650   3.1306   75.58 -0.2722 -0.0500  0.2223  1161.9170  0.133095 -418.012021 -418.002349 -418.001404 -418.046549  34.354 -1692.331532 -1701.371427 -1710.853715 -1577.498013
64917    gdb_64918              CC1(OC1(C)C#C)C=O       2.24650    1.481260    1.042880   2.4555   76.28 -0.2540 -0.0387  0.2152  1172.5218  0.130399 -421.787849 -421.777812 -421.776868 -421.822858  35.850 -1712.536694 -1721.348176 -1730.831092 -1598.365197
64918    gdb_64919              CC1(OC1(C)C#N)C=O       2.27788    1.480570    1.046200   3.9812   71.01 -0.2725 -0.0562  0.2163  1148.6271  0.120008 -437.891303 -437.881620 -437.880676 -437.926026  33.866 -1628.850839 -1636.995278 -1645.885198 -1520.877248
64919    gdb_64920              OC1(CC1(O)C#C)C=O       2.33719    1.454350    1.075960   3.3413   70.82 -0.2425 -0.0402  0.2023  1113.0237  0.107685 -457.709040 -457.699715 -457.698771 -457.742794  34.464 -1526.750105 -1534.230640 -1542.527564 -1424.906022
64920    gdb_64921              OC1(CC1(O)C#N)C=O       2.34493    1.467570    1.085410   3.4100   65.44 -0.2710 -0.0572  0.2138  1085.6214  0.097344 -473.813305 -473.804365 -473.803420 -473.846824  32.365 -1443.573159 -1450.406105 -1458.109405 -1347.958985
64921    gdb_64922              CC1(CC1(C)C=O)C=O       2.10642    1.515920    1.060910   3.9764   78.07 -0.2442 -0.0439  0.2004  1185.4695  0.155241 -423.043095 -423.032982 -423.032038 -423.078173  35.968 -1872.363237 -1882.904133 -1893.573041 -1744.864076
64922    gdb_64923              CC1(CC1(O)C=O)C=O       2.12241    1.552930    1.074350   3.0565   71.42 -0.2475 -0.0519  0.1956  1134.9248  0.131519 -458.968123 -458.958431 -458.957487 -459.002594  34.759 -1688.984399 -1698.011744 -1707.494660 -1574.219278
64923    gdb_64924              CC1(NC1(C)C=O)C=O       2.17360    1.519220    1.060880   3.0214   75.36 -0.2561 -0.0556  0.2005  1165.2602  0.143835 -439.087258 -439.077341 -439.076397 -439.122131  35.056 -1751.471745 -1761.246453 -1771.322365 -1630.221319
64924    gdb_64925              CC1(OC1(C)C=O)C=O       2.15566    1.558690    1.064670   3.8997   70.73 -0.2570 -0.0583  0.1987  1149.6838  0.130361 -458.963216 -458.953137 -458.952193 -458.998829  34.736 -1685.905212 -1694.689711 -1704.172627 -1571.856707
64925    gdb_64926              OC1(CC1(O)C=O)C=O       2.23473    1.553850    1.118570   1.4438   65.71 -0.2591 -0.0619  0.1972  1073.6871  0.108690 -494.899627 -494.890862 -494.889918 -494.932886  32.416 -1509.669310 -1517.500622 -1525.797546 -1407.258586
64926    gdb_64927               CC1(CC1)C#CC2CC2       4.04926    0.707080    0.659810   0.1706   95.70 -0.2247  0.0535  0.2781  1802.1081  0.181530 -349.908790 -349.899069 -349.898125 -349.945044  36.004 -2061.094726 -2073.659966 -2085.514866 -1921.474601
64927    gdb_64928               CC1(CC1)C#CC1CN1       4.13870    0.705720    0.661000   1.9402   92.22 -0.2272  0.0380  0.2651  1769.2966  0.170426 -365.947948 -365.938389 -365.937445 -365.983787  34.984 -1937.062552 -1948.840269 -1960.102173 -1803.559385
64928    gdb_64929               CC1(CC1)C#CC1CO1       4.14571    0.702830    0.657600   2.1246   88.29 -0.2373  0.0268  0.2641  1755.3896  0.157426 -385.826773 -385.817296 -385.816352 -385.862680  34.269 -1873.295088 -1884.235707 -1894.904615 -1746.572155
64929    gdb_64930               CC1(CN1)C#CC1CC1       4.16603    0.704680    0.658240   1.3784   92.04 -0.2292  0.0441  0.2733  1783.5355  0.170218 -365.947211 -365.937661 -365.936717 -365.983607  35.024 -1936.600078 -1948.383442 -1959.645346 -1803.446433
64930    gdb_64931               CC1(CN1)C#CC1CN1       4.17723    0.709190    0.663210   2.2893   88.40 -0.2285  0.0309  0.2595  1743.5563  0.159143 -381.986154 -381.976766 -381.975822 -382.022121  34.003 -1812.432990 -1823.428830 -1834.097738 -1685.387518
64931    gdb_64932               CC1(CN1)C#CC1CO1       4.42078    0.690000    0.648930   2.6157   84.58 -0.2407  0.0201  0.2608  1749.1403  0.146128 -401.864628 -401.855329 -401.854385 -401.900410  33.286 -1748.445269 -1758.608405 -1768.684317 -1628.021272
64932    gdb_64933               CC1(CO1)C#CC1CC1       4.18535    0.705660    0.661430   2.1209   88.15 -0.2349  0.0311  0.2660  1758.3391  0.157322 -385.830960 -385.821475 -385.820531 -385.866843  34.378 -1875.922468 -1886.858067 -1897.526975 -1749.184475
64933    gdb_64934               CC1(CO1)C#CC1CN1       4.30363    0.706050    0.660740   1.0942   84.57 -0.2401  0.0205  0.2606  1724.5803  0.146154 -401.869424 -401.860073 -401.859129 -401.905441  33.370 -1751.454803 -1761.585308 -1771.661220 -1631.178270
64934    gdb_64935               CC1(CO1)C#CC1CO1       4.43284    0.695700    0.653200   1.6505   80.54 -0.2558  0.0118  0.2677  1718.4272  0.133192 -421.747731 -421.738473 -421.737529 -421.783628  32.634 -1687.362288 -1696.662599 -1706.145515 -1573.748019
64935    gdb_64936               C1CC1C#CC2(CC2)O       4.25622    0.700890    0.658180   1.8430   88.61 -0.2275  0.0381  0.2656  1758.7067  0.157805 -385.830917 -385.821529 -385.820585 -385.866595  34.779 -1875.895485 -1886.891953 -1897.560861 -1749.028853
64936    gdb_64937               OC1(CC1)C#CC1CN1       4.36306    0.699260    0.658500   1.5337   85.13 -0.2372  0.0243  0.2615  1727.6252  0.146648 -401.869502 -401.860260 -401.859316 -401.905171  33.763 -1751.503748 -1761.702652 -1771.778564 -1631.008843
64937    gdb_64938               OC1(CC1)C#CC1CO1       4.53003    0.687630    0.650640   0.5253   81.33 -0.2415  0.0186  0.2602  1724.3623  0.133690 -421.748304 -421.739167 -421.738223 -421.783938  33.005 -1687.721851 -1697.098091 -1706.581007 -1573.942547
64938    gdb_64939                CC1(CC1)C#CCC#C       3.70299    0.709350    0.629620   0.7096   91.16 -0.2316  0.0399  0.2714  1796.9789  0.156341 -348.682077 -348.671964 -348.671020 -348.718891  36.658 -1919.172898 -1929.715049 -1940.383957 -1793.275140
64939    gdb_64940                CC1(CC1)C#CCC#N       3.74835    0.707930    0.629770   4.0562   86.37 -0.2473  0.0193  0.2666  1763.7886  0.146105 -364.789636 -364.779901 -364.778956 -364.826332  34.541 -1838.062967 -1847.953137 -1858.028421 -1718.468537
64940    gdb_64941                CC1(CN1)C#CCC#C       4.07388    0.670530    0.627130   1.4374   87.71 -0.2380  0.0337  0.2716  1803.4190  0.145050 -364.720401 -364.710474 -364.709530 -364.757207  35.673 -1794.617382 -1804.387069 -1814.462981 -1675.091977
64941    gdb_64942                CC1(CN1)C#CCC#N       3.96494    0.655920    0.648440   3.8886   82.79 -0.2525  0.0138  0.2664  1765.3613  0.134731 -380.827780 -380.818209 -380.817265 -380.864628  33.600 -1713.394499 -1722.498400 -1731.981316 -1600.272824
64942    gdb_64943                CC1(CO1)C#CCC#C       3.93593    0.670250    0.639910   1.5395   83.64 -0.2534  0.0220  0.2754  1774.7271  0.132062 -384.603823 -384.593930 -384.592986 -384.640687  35.045 -1733.734576 -1742.637046 -1752.119962 -1620.983131
64943    gdb_64944                CC1(CO1)C#CCC#N       3.99515    0.665750    0.640610   2.7539   78.78 -0.2700  0.0028  0.2728  1743.1366  0.121828 -400.710403 -400.700904 -400.699960 -400.746831  32.942 -1652.010314 -1660.270842 -1669.160762 -1545.362649
64944    gdb_64945                C#CCC#CC1(CC1)O       3.96037    0.660120    0.648470   0.9148   84.22 -0.2366  0.0333  0.2699  1770.5648  0.132607 -384.603933 -384.594174 -384.593230 -384.640215  35.408 -1733.803602 -1742.790158 -1752.273074 -1620.686947
64945    gdb_64946                C1CC1(C#CCC#N)O       4.02255    0.656520    0.649150   2.6540   79.45 -0.2517  0.0140  0.2657  1738.6171  0.122313 -400.711013 -400.701624 -400.700680 -400.747297  33.309 -1652.393094 -1660.722649 -1669.612569 -1545.655068
64946    gdb_64947                CC1(CC1)C#CCC=O       4.02641    0.625700    0.592410   2.8369   87.67 -0.2364 -0.0260  0.2103  1905.8657  0.156082 -385.864551 -385.854398 -385.853454 -385.902124  35.557 -1897.001123 -1907.517546 -1918.186454 -1771.323620
64947    gdb_64948                CC1(CN1)C#CCC=O       4.16003    0.627550    0.584560   3.9826   83.78 -0.2448 -0.0270  0.2178  1892.0716  0.144808 -401.902528 -401.892551 -401.891607 -401.939970  34.585 -1772.227861 -1781.965545 -1792.041457 -1652.845528
64948    gdb_64949                CC1(CO1)C#CCC=O       4.31798    0.612240    0.586440   1.4196   79.93 -0.2504 -0.0338  0.2166  1878.8102  0.131807 -421.785736 -421.775787 -421.774842 -421.823636  33.957 -1711.210768 -1720.077470 -1729.559759 -1598.853399
64949    gdb_64950                C1CC1(C#CCC=O)O       4.25295    0.617300    0.587830   2.3523   80.57 -0.2395 -0.0304  0.2092  1867.3832  0.132353 -421.785992 -421.776188 -421.775244 -421.822992  34.316 -1711.371410 -1720.329101 -1729.812017 -1598.449283
64950    gdb_64951             CC1(CC1)C(=O)C2CC2       3.26251    1.109160    0.955870   2.5357   85.00 -0.2403 -0.0124  0.2280  1323.6723  0.181914 -387.093598 -387.084399 -387.083455 -387.128135  34.986 -2040.387557 -2053.279729 -2065.134629 -1899.433975
64951    gdb_64952             CC1(CC1)C(=O)C1CN1       3.29109    1.129730    0.965260   2.7777   81.48 -0.2529 -0.0249  0.2280  1286.0299  0.170810 -403.134163 -403.125139 -403.124194 -403.168421  33.922 -1917.238288 -1929.351094 -1940.612371 -1782.487005
64952    gdb_64953             CC1(CC1)C(=O)C1CO1       3.34078    1.109220    0.951940   3.5978   77.42 -0.2474 -0.0309  0.2165  1283.4894  0.157515 -423.006066 -422.996999 -422.996055 -423.040953  33.409 -1849.127206 -1860.324477 -1870.993385 -1721.508191
64953    gdb_64954             CC1(CC1)C(=O)N2CC2       2.82541    1.340010    1.058050   2.5643   80.51 -0.2425  0.0016  0.2441  1204.7788  0.169986 -403.138725 -403.129531 -403.128587 -403.173062  34.204 -1920.100984 -1932.107114 -1943.369018 -1785.399274
64954    gdb_64955             CC1(CN1)C(=O)C1CC1       3.03853    1.182320    0.985080   2.3374   80.88 -0.2358 -0.0137  0.2220  1277.0354  0.170337 -403.134858 -403.125659 -403.124714 -403.169309  34.321 -1917.674407 -1929.677399 -1940.938675 -1783.044233
64955    gdb_64956             CC1(CN1)C(=O)C1CN1       3.08374    1.188020    0.996280   3.0398   77.53 -0.2474 -0.0271  0.2203  1245.5133  0.159301 -419.174322 -419.165330 -419.164386 -419.208449  33.231 -1793.834250 -1805.077957 -1815.746865 -1665.378138
64956    gdb_64957             CC1(CN1)C(=O)C1CO1       3.11714    1.183930    0.983120   3.4232   73.47 -0.2424 -0.0341  0.2083  1237.1529  0.146107 -439.047497 -439.038498 -439.037553 -439.081933  32.705 -1726.521360 -1736.872121 -1746.947405 -1604.996712
64957    gdb_64958             CC1(CN1)C(=O)N1CC1       2.80193    1.303100    1.146670   3.1893   76.73 -0.2400  0.0022  0.2421  1162.8226  0.158631 -419.176843 -419.167700 -419.166756 -419.211394  33.348 -1795.416201 -1806.565153 -1817.234061 -1667.226152
64958    gdb_64959             CC1(CO1)C(=O)C1CC1       3.06524    1.188460    0.991590   1.7878   77.12 -0.2452 -0.0247  0.2205  1255.1163  0.157385 -423.017212 -423.008050 -423.007106 -423.051691  33.682 -1856.121421 -1867.259079 -1877.927987 -1728.246382
64959    gdb_64960             CC1(CO1)C(=O)C1CN1       3.10475    1.194830    1.005540   1.6159   73.94 -0.2562 -0.0379  0.2183  1222.5896  0.146293 -439.056320 -439.047351 -439.046407 -439.090545  32.602 -1732.057872 -1742.427458 -1752.503370 -1610.400820
64960    gdb_64961             CC1(CO1)C(=O)C1CO1       3.14387    1.190710    0.990040   2.0363   69.85 -0.2519 -0.0455  0.2064  1214.9636  0.133095 -458.929271 -458.920293 -458.919349 -458.963804  32.077 -1664.604419 -1674.079805 -1683.562721 -1549.878204
64961    gdb_64962             CC1(CO1)C(=O)N1CC1       2.80026    1.326530    1.161150   2.0732   73.12 -0.2451 -0.0085  0.2366  1137.1654  0.145755 -439.058871 -439.049772 -439.048828 -439.093494  32.709 -1733.658647 -1743.946657 -1754.022569 -1612.251344
64962    gdb_64963             C1CC1C(=O)C2(CC2)O       3.38044    1.112650    0.966360   2.1959   78.11 -0.2376 -0.0165  0.2211  1277.6129  0.157978 -423.019021 -423.010041 -423.009097 -423.053287  33.944 -1857.256585 -1868.508449 -1879.177357 -1729.247887
64963    gdb_64964             OC1(CC1)C(=O)C1CN1       3.42633    1.131920    0.974210   2.8839   74.75 -0.2507 -0.0295  0.2212  1241.4486  0.146955 -439.058924 -439.050159 -439.049215 -439.092811  32.826 -1733.691905 -1744.189503 -1754.265415 -1611.822755
64964    gdb_64965             OC1(CC1)C(=O)C1CO1       3.46576    1.114780    0.963180   3.6940   70.53 -0.2441 -0.0343  0.2098  1236.6338  0.133645 -458.931075 -458.922272 -458.921328 -458.965309  32.346 -1665.736446 -1675.321646 -1684.804562 -1550.822605
64965    gdb_64966             C1CC1(C(=O)N2CC2)O       3.18086    1.299930    1.040560   2.1349   74.46 -0.2424 -0.0003  0.2421  1171.8242  0.146392 -439.065906 -439.057070 -439.056126 -439.099661  32.972 -1738.073173 -1748.526218 -1758.602130 -1616.121192
64966    gdb_64967              CC1(CC1)C(=O)CC#C       2.58985    1.224240    1.027050   2.4339   81.76 -0.2420 -0.0210  0.2210  1241.5979  0.156268 -385.866208 -385.856534 -385.855589 -385.901254  35.923 -1898.040905 -1908.857905 -1919.526186 -1770.777687
64967    gdb_64968              CC1(CC1)C(=O)CC#N       3.71786    0.970500    0.827010   6.1513   77.71 -0.2671 -0.0327  0.2345  1382.4689  0.145549 -401.973043 -401.963612 -401.962668 -402.008264  34.043 -1816.476658 -1826.556962 -1836.632874 -1695.700628
64968    gdb_64969              CC1(CN1)C(=O)CC#C       3.50975    1.006890    0.847680   3.1587   78.79 -0.2412 -0.0190  0.2222  1371.1804  0.144428 -401.906204 -401.896477 -401.895533 -401.941513  35.355 -1774.534584 -1784.429146 -1794.505058 -1653.813775
64969    gdb_64970              CC1(CN1)C(=O)CC#N       3.51382    1.011130    0.850730   6.6374   73.76 -0.2622 -0.0376  0.2246  1339.2359  0.134186 -418.013903 -418.004555 -418.003611 -418.049051  33.255 -1693.512504 -1702.755712 -1712.238628 -1579.068040
64970    gdb_64971              CC1(CO1)C(=O)CC#C       3.53926    1.011600    0.854840   2.0239   74.93 -0.2502 -0.0298  0.2205  1347.2543  0.131471 -421.788065 -421.778394 -421.777450 -421.823284  34.692 -1712.672236 -1721.713386 -1731.196302 -1598.632516
64971    gdb_64972              CC1(CO1)C(=O)CC#N       3.54125    1.016280    0.858080   5.2593   69.97 -0.2732 -0.0488  0.2244  1315.3910  0.121179 -437.894827 -437.885524 -437.884579 -437.929892  32.632 -1631.062181 -1639.445074 -1648.334366 -1523.303198
64972    gdb_64973              C#CCC(=O)C1(CC1)O       3.86911    0.970530    0.833480   2.6730   75.75 -0.2427 -0.0190  0.2238  1365.9490  0.131963 -421.790914 -421.781400 -421.780455 -421.825785  35.019 -1714.460010 -1723.599678 -1733.081967 -1600.201916
64973    gdb_64974              C1CC1(C(=O)CC#N)O       3.87867    0.972700    0.835860   5.9580   70.77 -0.2639 -0.0372  0.2267  1334.8040  0.121704 -437.898142 -437.889006 -437.888061 -437.932846  32.927 -1633.142373 -1641.630060 -1650.519352 -1525.156859
64974    gdb_64975              CC1(CC1)C(=N)NC=O       3.53208    1.040280    0.862280   4.6756   78.93 -0.2494 -0.0220  0.2275  1350.2022  0.159233 -419.231560 -419.222394 -419.221449 -419.266353  34.099 -1829.751611 -1840.886130 -1851.554411 -1701.713419
64975    gdb_64976              CC1(CC1)C(=N)OC=O       3.50634    1.013110    0.854950   2.1493   75.47 -0.2757 -0.0262  0.2495  1350.8662  0.145629 -439.102779 -439.093487 -439.092543 -439.138157  33.559 -1761.211313 -1771.378213 -1781.454125 -1640.277778
64976    gdb_64977              CC1(CC1)C(=O)CC=O       3.57617    0.915700    0.793520   4.1540   77.26 -0.2454 -0.0276  0.2178  1453.2902  0.155870 -423.045360 -423.035563 -423.034619 -423.081585  34.882 -1873.784545 -1884.523734 -1895.192642 -1747.005136
64977    gdb_64978              CC1(CC1)C(=O)NC=N       3.57304    0.975440    0.819280   2.0163   81.89 -0.2551 -0.0160  0.2391  1419.2691  0.159245 -419.241830 -419.232534 -419.231590 -419.276266  34.382 -1836.196128 -1847.249072 -1857.917980 -1707.933916
64978    gdb_64979              CC1(CC1)C(=O)NC=O       3.56490    1.037180    0.861900   5.7646   75.73 -0.2468 -0.0290  0.2179  1339.8091  0.146346 -439.127791 -439.118550 -439.117606 -439.162491  33.530 -1776.906568 -1787.105471 -1797.181383 -1655.547582
64979    gdb_64980              CC1(CC1)C(=O)OC=N       3.60919    1.019370    0.851930   1.3329   76.76 -0.2731 -0.0225  0.2506  1363.0305  0.146010 -439.113809 -439.104491 -439.103547 -439.148620  33.495 -1768.132737 -1778.283322 -1788.359234 -1646.843405
64980    gdb_64981              CC1(CN1)C(=N)NC=O       3.35016    1.094540    0.902300   4.6634   75.27 -0.2471 -0.0194  0.2277  1295.4002  0.148141 -435.280301 -435.271330 -435.270386 -435.314275  32.960 -1711.732855 -1722.100559 -1732.176471 -1589.558108
64981    gdb_64982              CC1(CN1)C(=N)OC=O       2.51520    1.215730    1.065280   3.3042   70.94 -0.2687 -0.0208  0.2479  1197.0752  0.134087 -455.140763 -455.131412 -455.130467 -455.175935  32.876 -1636.442443 -1645.683141 -1655.165429 -1521.757016
64982    gdb_64983              CC1(CN1)C(=O)CC=O       2.90281    1.030350    0.863430   4.1515   74.23 -0.2432 -0.0352  0.2080  1362.5048  0.144719 -439.085860 -439.076239 -439.075295 -439.121637  34.005 -1750.594488 -1760.554938 -1770.630850 -1629.911329
64983    gdb_64984              CC1(CN1)C(=O)NC=N       3.34839    1.082110    0.899700   4.7584   76.76 -0.2342 -0.0122  0.2220  1315.2297  0.147621 -435.273478 -435.264200 -435.263256 -435.308002  33.453 -1707.451361 -1717.626420 -1727.702332 -1585.621744
64984    gdb_64985              CC1(CN1)C(=O)NC=O       3.36736    1.082090    0.898710   5.9839   71.67 -0.2450 -0.0294  0.2155  1290.1293  0.135122 -455.173414 -455.164304 -455.163360 -455.207837  32.466 -1656.931239 -1666.323167 -1675.806083 -1541.775808
64985    gdb_64986              CC1(CN1)C(=O)OC=N       3.67525    1.016880    0.850490   1.7788   72.94 -0.2611 -0.0287  0.2324  1345.1506  0.134554 -455.148632 -455.139433 -455.138489 -455.183527  32.645 -1641.380311 -1650.716390 -1660.199306 -1526.521064
64986    gdb_64987              CC1(CO1)C(=N)NC=O       3.38489    1.101890    0.907320   3.4223   71.32 -0.2559 -0.0283  0.2275  1272.6628  0.135120 -455.161303 -455.152347 -455.151403 -455.195338  32.422 -1649.331478 -1658.820041 -1668.302958 -1533.932573
64987    gdb_64988              CC1(CO1)C(=N)OC=O       2.51572    1.252400    1.069820   2.7961   67.38 -0.2856 -0.0322  0.2534  1169.7783  0.121174 -475.021979 -475.012676 -475.011732 -475.057144  32.251 -1574.175352 -1582.557618 -1591.447538 -1466.223097
64988    gdb_64989              CC1(CO1)C(=O)CC=O       2.54836    1.288070    1.000440   0.6317   70.21 -0.2569 -0.0571  0.1998  1202.9011  0.132259 -458.968549 -458.959085 -458.958141 -459.003693  33.139 -1689.251718 -1698.422134 -1707.905050 -1574.908911
64989    gdb_64990              CC1(CO1)C(=O)NC=N       3.38006    1.087640    0.905040   3.6814   72.71 -0.2425 -0.0212  0.2213  1292.7885  0.134656 -455.154448 -455.145198 -455.144253 -455.189009  32.889 -1645.029904 -1654.333980 -1663.816268 -1529.961068
64990    gdb_64991              CC1(CO1)C(=O)NC=O       3.40204    1.086620    0.903760   4.6161   67.73 -0.2536 -0.0388  0.2147  1268.3032  0.122136 -475.053830 -475.044745 -475.043801 -475.088295  31.906 -1594.162142 -1602.681204 -1611.571124 -1485.770630
64991    gdb_64992              CC1(CO1)C(=O)OC=N       3.73010    1.017480    0.849020   1.4769   69.18 -0.2773 -0.0386  0.2387  1326.4610  0.121612 -475.030077 -475.020936 -475.019992 -475.065045  31.976 -1579.256920 -1587.740842 -1596.630762 -1471.181045
64992    gdb_64993              C1CC1(C(=O)NC=O)N       3.43004    1.067650    0.874140   4.8192   71.73 -0.2469 -0.0305  0.2164  1301.1665  0.135253 -455.171287 -455.161983 -455.161039 -455.206215  33.314 -1655.596528 -1664.866718 -1674.349634 -1540.757988
64993    gdb_64994              NC1(CC1)C(=O)OC=N       3.69968    1.016200    0.853830   0.4823   73.11 -0.2488 -0.0251  0.2238  1340.7616  0.135210 -455.158749 -455.149582 -455.148637 -455.193403  33.033 -1647.728820 -1657.084979 -1666.567268 -1532.718343
64994    gdb_64995              C1CC1(C(=N)NC=O)O       3.65437    1.047900    0.880860   4.0803   71.82 -0.2503 -0.0231  0.2273  1295.6413  0.135687 -455.161242 -455.152459 -455.151515 -455.195153  32.662 -1649.293200 -1658.890323 -1668.373239 -1533.816484
64995    gdb_64996              OC1(CC1)C(=N)OC=O       3.60705    1.022350    0.872580   1.4981   68.57 -0.2662 -0.0301  0.2361  1300.3246  0.121706 -475.025977 -475.016964 -475.016019 -475.060603  32.471 -1576.684133 -1585.248376 -1594.137669 -1468.393650
64996    gdb_64997              C1CC1(C(=O)CC=O)O       3.77592    0.914250    0.797490   3.6812   70.42 -0.2467 -0.0319  0.2148  1408.5362  0.131920 -458.970222 -458.960694 -458.959750 -459.005910  33.822 -1690.301541 -1699.431796 -1708.914712 -1576.300098
64997    gdb_64998              C1CC1(C(=O)NC=N)O       3.68249    1.043450    0.873560   4.4845   73.69 -0.2364 -0.0142  0.2222  1315.2990  0.135303 -455.155973 -455.146928 -455.145984 -455.190238  33.103 -1645.986855 -1655.419570 -1664.902486 -1530.732277
64998    gdb_64999              C1CC1(C(=O)NC=O)O       3.70501    1.041210    0.873020   5.3629   68.68 -0.2470 -0.0315  0.2155  1290.4904  0.122813 -475.055816 -475.046949 -475.046004 -475.089957  32.105 -1595.408375 -1604.064234 -1612.953526 -1486.813550
64999    gdb_65000              OC1(CC1)C(=O)OC=N       3.75205    1.020670    0.862410   1.1676   70.01 -0.2601 -0.0300  0.2301  1317.4778  0.121979 -475.035656 -475.026570 -475.025625 -475.070113  32.502 -1582.757793 -1591.276228 -1600.165520 -1474.361261
65000    gdb_65001              CC1(CC1)C(C#C)C#C       1.89432    1.671390    1.043650   0.4598   86.30 -0.2617  0.0316  0.2933  1204.3553  0.155686 -348.670145 -348.660370 -348.659426 -348.704402  37.219 -1911.685461 -1922.439710 -1933.108618 -1784.183162
65001    gdb_65002              CC1(CC1)C(C#C)C#N       1.91673    1.675120    1.051020   3.7249   81.15 -0.2838  0.0115  0.2953  1178.0105  0.145299 -364.777142 -364.767676 -364.766732 -364.811357  35.173 -1830.222870 -1840.281839 -1850.357751 -1709.071590
65002    gdb_65003              CC1(CC1)C(C#N)C#N       1.91597    1.695450    1.058410   4.3918   76.18 -0.3089 -0.0106  0.2983  1151.5988  0.134942 -380.881041 -380.871926 -380.870982 -380.915091  33.163 -1746.816256 -1756.206301 -1765.689217 -1631.938811
65003    gdb_65004              CC1(CN1)C(C#C)C#C       1.96503    1.500190    1.084680   1.6780   82.83 -0.2485  0.0339  0.2824  1192.5437  0.144362 -364.713060 -364.703350 -364.702405 -364.747430  36.367 -1790.010838 -1799.916695 -1809.991980 -1668.956822
65004    gdb_65005              CC1(CN1)C(C#C)C#N       1.98640    1.500740    1.092170   3.5294   77.80 -0.2642  0.0136  0.2778  1166.7707  0.133963 -380.820053 -380.810661 -380.809717 -380.854397  34.317 -1708.545737 -1717.761962 -1727.244878 -1593.852780
65005    gdb_65006              CC1(CO1)C(C#C)C#C       1.97506    1.503830    1.089220   1.5743   79.10 -0.2612  0.0296  0.2908  1174.0160  0.131465 -384.595602 -384.585938 -384.584994 -384.630068  35.674 -1728.575824 -1737.621994 -1747.104910 -1614.319613
65006    gdb_65007              CC1(CO1)C(C#C)C#N       1.99484    1.505030    1.096200   2.1312   74.18 -0.2826  0.0087  0.2914  1148.5616  0.121113 -400.701592 -400.692273 -400.691329 -400.735933  33.609 -1646.481332 -1654.854812 -1663.744732 -1538.524056
65007    gdb_65008              C#CC(C#C)C1(CC1)O       1.90419    1.723630    1.051880   1.0322   79.23 -0.2539  0.0251  0.2790  1155.9150  0.132085 -384.596536 -384.587125 -384.586181 -384.630441  35.872 -1729.161918 -1738.366847 -1747.849763 -1614.553674
65008    gdb_65009              OC1(CC1)C(C#C)C#N       1.93035    1.721580    1.059700   3.1974   74.21 -0.2746  0.0050  0.2796  1130.0168  0.121704 -400.702477 -400.693385 -400.692441 -400.736305  33.838 -1647.036677 -1655.552602 -1664.442522 -1538.757490
65009    gdb_65010              CC1(CC1)C(C=O)C#C       1.82394    1.683260    1.008670   2.3302   81.77 -0.2479 -0.0313  0.2166  1215.4090  0.155623 -385.852169 -385.842304 -385.841359 -385.887371  36.129 -1889.231306 -1899.928452 -1910.596733 -1762.065980
65010    gdb_65011              CC1(CC1)C(C=O)C#N       1.81399    1.717820    1.024230   3.0316   76.53 -0.2703 -0.0517  0.2186  1183.9979  0.145286 -401.957898 -401.948390 -401.947446 -401.992858  34.112 -1806.973034 -1817.005020 -1827.080932 -1686.033224
65011    gdb_65012              CC1(CN1)C(C=O)C#C       2.24362    1.337770    1.068830   3.1803   77.86 -0.2433 -0.0254  0.2179  1197.3344  0.144260 -401.894077 -401.884359 -401.883414 -401.928996  35.175 -1766.924782 -1776.824991 -1786.900276 -1645.959245
65012    gdb_65013              CC1(CN1)C(C=O)C#N       2.27214    1.342490    1.079290   5.1130   72.81 -0.2634 -0.0447  0.2187  1170.0492  0.133967 -418.000501 -417.991134 -417.990190 -418.035241  33.143 -1685.102628 -1694.333913 -1703.816829 -1570.402141
65013    gdb_65014              CC1(CO1)C(C=O)C#C       1.88638    1.494360    1.062210   3.7181   74.80 -0.2534 -0.0372  0.2162  1188.6472  0.131381 -421.774879 -421.765151 -421.764207 -421.810393  34.570 -1704.397903 -1713.403284 -1722.886200 -1590.543297
65014    gdb_65015              CC1(CO1)C(C=O)C#N       2.29153    1.341680    1.080910   4.0273   69.16 -0.2778 -0.0512  0.2266  1152.6374  0.120997 -437.881807 -437.872479 -437.871535 -437.916627  32.509 -1622.892014 -1631.259219 -1640.149139 -1514.979291
65015    gdb_65016              OC1(CC1)C(C=O)C#C       1.96370    1.723800    1.078240   2.3409   74.07 -0.2543 -0.0441  0.2102  1128.6250  0.132372 -421.780946 -421.771780 -421.770836 -421.814892  34.286 -1708.205000 -1717.563042 -1727.045958 -1593.366460
65016    gdb_65017              OC1(CC1)C(C=O)C#N       2.19515    1.492950    1.059260   4.5640   68.98 -0.2697 -0.0496  0.2201  1133.8295  0.121289 -437.879686 -437.870443 -437.869499 -437.914374  32.969 -1621.561067 -1629.981610 -1638.871530 -1513.565513
65017    gdb_65018              CC1(CC1)C(C=O)C=O       2.04531    1.370270    1.057710   3.8400   75.82 -0.2478 -0.0358  0.2120  1223.0413  0.155451 -423.025035 -423.015169 -423.014225 -423.060861  34.975 -1861.030424 -1871.726315 -1882.395223 -1734.000640
65018    gdb_65019              CC1(CC1)N(C=N)C=O       2.14179    1.458630    1.120890   1.9379   78.52 -0.2537 -0.0210  0.2327  1173.3240  0.158568 -419.223863 -419.214648 -419.213704 -419.257675  34.216 -1824.921674 -1836.025446 -1846.694354 -1696.267896
65019    gdb_65020              CC1(CC1)N(C=O)C=O       2.54759    1.237430    1.072530   5.9775   73.82 -0.2483 -0.0344  0.2140  1201.2502  0.145257 -439.111370 -439.102056 -439.101112 -439.145623  33.650 -1766.602242 -1776.755338 -1786.831250 -1644.962760
65020    gdb_65021              CC1(CN1)C(C=O)C=O       2.14394    1.401950    1.090860   2.5548   72.21 -0.2493 -0.0397  0.2096  1172.3234  0.144303 -439.072854 -439.063176 -439.062232 -439.108334  33.947 -1742.433106 -1752.357788 -1762.433700 -1621.563577
65021    gdb_65022              CC1(CO1)C(C=O)C=O       2.10851    1.398180    1.063770   1.4257   68.66 -0.2566 -0.0453  0.2112  1172.5540  0.131164 -458.955240 -458.945555 -458.944610 -458.990973  33.429 -1680.900201 -1689.931938 -1699.414226 -1566.926996
65022    gdb_65023              C1CC1(C(C=O)C=O)O       2.03143    1.672870    1.103990   1.9142   68.69 -0.2581 -0.0515  0.2066  1109.3935  0.132483 -458.956071 -458.946932 -458.945988 -458.990618  33.023 -1681.421661 -1690.796018 -1700.278934 -1566.704230
65023    gdb_65024              CC1(CCC1)C2(CC2)C       2.62844    1.318160    1.136270   0.0752   91.78 -0.2540  0.0806  0.3347  1250.0499  0.228906 -352.336064 -352.326543 -352.325599 -352.369881  38.374 -2328.527767 -2344.772720 -2358.999604 -2160.636479
65024    gdb_65025              CC1(CC1)C1(C)CCO1       2.39560    1.472530    1.290980   1.5858   84.51 -0.2429  0.0833  0.3262  1151.7021  0.204619 -388.271203 -388.261676 -388.260732 -388.305107  36.964 -2151.493673 -2165.957128 -2178.998020 -1996.771916
65025    gdb_65026              CC1(CC1)C2(COC2)C       2.55332    1.406750    1.166310   1.7740   84.22 -0.2422  0.0780  0.3203  1184.0472  0.205020 -388.255810 -388.246352 -388.245408 -388.290081  36.594 -2141.834427 -2156.341180 -2169.382072 -1987.342966
65026    gdb_65027              CC1(CC1)C2(CCC2)O       2.55248    1.450610    1.198350   1.4349   84.85 -0.2446  0.0699  0.3145  1168.2324  0.205082 -388.269398 -388.260107 -388.259163 -388.302738  37.333 -2150.361019 -2164.972566 -2178.013458 -1995.285347
65027    gdb_65028              CC1(CC1)C2(COC2)O       2.64208    1.445300    1.192450   0.6832   77.79 -0.2518  0.0622  0.3140  1130.0261  0.181055 -424.188112 -424.178869 -424.177924 -424.222077  35.573 -1963.020089 -1975.884024 -1987.738296 -1821.451549
65028    gdb_65029              CC1(CCC1)C2(CC2)O       2.71535    1.349330    1.159650   1.3053   85.14 -0.2339  0.0696  0.3035  1196.8776  0.204282 -388.263621 -388.253879 -388.252935 -388.298295  37.776 -2146.735899 -2161.064440 -2174.105332 -1992.497325
65029    gdb_65030              CC1(CCO1)C1(O)CC1       2.43134    1.500370    1.317720   1.2342   77.49 -0.2385  0.0704  0.3090  1101.4320  0.179961 -424.194423 -424.184672 -424.183728 -424.229178  36.392 -1966.980299 -1979.525459 -1991.380359 -1825.907490
65030    gdb_65031              CC1(CN1)C1(C)CCO1       2.39358    1.467960    1.325150   1.5519   81.14 -0.2327  0.0775  0.3101  1127.7603  0.193364 -404.312860 -404.303405 -404.302461 -404.347037  36.072 -2029.029644 -2042.649099 -2055.096995 -1880.856571
65031    gdb_65032              CC1(CN1)C1(O)CCC1       2.32455    1.506770    1.313060   0.7055   81.14 -0.2397  0.0720  0.3117  1123.9233  0.193513 -404.313813 -404.304488 -404.303544 -404.347355  36.620 -2029.627660 -2043.328691 -2055.776587 -1881.056119
65032    gdb_65033              CC1(CN1)C1(O)COC1       2.51904    1.423880    1.258500   2.0841   74.01 -0.2449  0.0640  0.3089  1108.4487  0.169573 -440.231147 -440.221881 -440.220937 -440.265355  34.809 -1841.420768 -1853.381089 -1864.642994 -1706.382086
65033    gdb_65034              CC1(CO1)C1(C)CCC1       2.49010    1.379070    1.232120   1.6617   84.46 -0.2584  0.0821  0.3405  1181.7091  0.204338 -388.269932 -388.260361 -388.259416 -388.303876  37.067 -2150.696109 -2165.131953 -2178.172218 -1995.999452
65034    gdb_65035              CC1(CO1)C1(C)CCO1       2.48249    1.442050    1.310970   3.0556   77.34 -0.2409  0.0795  0.3204  1116.5194  0.180315 -424.194952 -424.185507 -424.184563 -424.229155  35.482 -1967.312251 -1980.049429 -1991.904329 -1825.893058
65035    gdb_65036              CC1(CO1)C1(C)COC1       2.49070    1.404410    1.245340   3.0903   77.11 -0.2429  0.0673  0.3102  1135.3790  0.180618 -424.187289 -424.177918 -424.176974 -424.221330  35.201 -1962.503650 -1975.287263 -1987.142163 -1820.982800
65036    gdb_65037              CC1(CO1)C1(O)CCC1       2.57094    1.399440    1.240020   1.5055   77.55 -0.2573  0.0621  0.3194  1138.4114  0.180281 -424.196799 -424.187292 -424.186348 -424.230878  36.179 -1968.471260 -1981.169532 -1993.024432 -1826.974256
65037    gdb_65038              CC1(CO1)C1(O)COC1       2.53702    1.440240    1.265430   2.0448   70.30 -0.2532  0.0593  0.3125  1087.4220  0.156652 -460.114181 -460.104951 -460.104007 -460.148395  34.180 -1780.294489 -1791.388848 -1802.057756 -1651.997136
65038    gdb_65039              CC1(COC1)C2(CC2)O       2.74892    1.372590    1.163580   3.2162   77.69 -0.2352  0.0636  0.2988  1150.0820  0.180569 -424.182133 -424.172571 -424.171627 -424.217059  35.908 -1959.268213 -1971.931972 -1983.786872 -1818.302709
65039    gdb_65040            C1CC(C1)(C2(CC2)O)O       2.81078    1.368230    1.182760   0.1104   78.34 -0.2312  0.0672  0.2984  1148.9140  0.179909 -424.193947 -424.184069 -424.183125 -424.229496  37.031 -1966.681604 -1979.147071 -1991.001971 -1826.107038
65040    gdb_65041              C1CC1(C2(COC2)O)O       2.76422    1.429130    1.202740   1.5434   70.99 -0.2528  0.0574  0.3102  1091.6778  0.157038 -460.114546 -460.105473 -460.104529 -460.148419  34.568 -1780.523530 -1791.716408 -1802.385316 -1652.012196
65041    gdb_65042             CC1(CC1)C2(CC2)C#C       2.15201    1.685420    1.119670   0.6965   88.45 -0.2333  0.0524  0.2857  1167.6088  0.180595 -349.896294 -349.886880 -349.885935 -349.931255  36.954 -2053.253374 -2066.011259 -2077.865532 -1912.821880
65042    gdb_65043             CC1(CC1)C2(CC2)C#N       2.16139    1.702340    1.129540   4.0700   83.04 -0.2621  0.0348  0.2969  1140.6937  0.170473 -366.005084 -365.996053 -365.995109 -366.039102  34.767 -1972.915906 -1985.024948 -1996.286852 -1838.270045
65043    gdb_65044             CC1(CC1)C1(CN1)C#C       2.22955    1.513970    1.217730   1.9155   84.68 -0.2432  0.0431  0.2863  1139.6269  0.168973 -365.936818 -365.927469 -365.926525 -365.970787  36.164 -1930.078377 -1941.987870 -1953.249774 -1795.401768
65044    gdb_65045             CC1(CC1)C1(CN1)C#N       2.24675    1.523100    1.223350   4.9748   79.34 -0.2701  0.0234  0.2934  1114.6200  0.158824 -382.044276 -382.035305 -382.034361 -382.077942  34.003 -1848.905068 -1860.162579 -1870.831487 -1720.415697
65045    gdb_65046             CC1(CC1)C1(CO1)C#C       2.27564    1.533590    1.220730   1.6558   81.17 -0.2596  0.0249  0.2845  1118.8691  0.156332 -385.822311 -385.813079 -385.812135 -385.855993  35.337 -1870.495142 -1881.589502 -1892.258410 -1742.376002
65046    gdb_65047             CC1(CC1)C1(CO1)C#N       2.29185    1.542780    1.225390   3.8754   75.98 -0.2884  0.0035  0.2919  1094.4643  0.146085 -401.927664 -401.918792 -401.917847 -401.961158  33.246 -1788.000927 -1798.432009 -1808.507293 -1666.141189
65047    gdb_65048             CC1(CN1)C1(CC1)C#N       2.28986    1.512550    1.215070   3.7059   79.58 -0.2606  0.0343  0.2949  1114.2633  0.159179 -382.053141 -382.044232 -382.043288 -382.086641  33.848 -1854.467935 -1865.764352 -1876.433260 -1725.874398
65048    gdb_65049             CC1(CN1)C1(CN1)C#C       2.32112    1.525940    1.202970   2.6118   81.23 -0.2391  0.0399  0.2790  1117.2761  0.158207 -381.982728 -381.973628 -381.972684 -382.016246  35.020 -1810.283144 -1821.459707 -1832.128615 -1681.700902
65049    gdb_65050             CC1(CN1)C1(CN1)C#N       2.33418    1.539540    1.207410   4.8162   75.88 -0.2625  0.0200  0.2826  1091.8968  0.147927 -398.089999 -398.081243 -398.080299 -398.123405  32.907 -1728.992490 -1739.495736 -1749.571648 -1606.717342
65050    gdb_65051             CC1(CN1)C1(CO1)C#C       2.30615    1.502580    1.240830   2.2427   77.67 -0.2476  0.0251  0.2727  1099.9514  0.145122 -401.863514 -401.854428 -401.853484 -401.897167  34.404 -1747.746224 -1758.043020 -1768.118932 -1625.986261
65051    gdb_65052             CC1(CN1)C1(CO1)C#N       2.31891    1.509930    1.248750   3.6672   72.50 -0.2657  0.0036  0.2694  1075.2421  0.134811 -417.968812 -417.960061 -417.959117 -418.002326  32.335 -1665.217496 -1674.835326 -1684.318242 -1549.747682
65052    gdb_65053             CC1(CO1)C1(CC1)C#C       2.30776    1.506060    1.213300   0.9947   81.21 -0.2454  0.0454  0.2909  1120.2933  0.156336 -385.827937 -385.818673 -385.817729 -385.861648  35.463 -1874.025508 -1885.099787 -1895.768695 -1745.924566
65053    gdb_65054             CC1(CO1)C1(CC1)C#N       2.32185    1.514630    1.219350   2.5069   75.89 -0.2833  0.0263  0.3097  1095.0521  0.146216 -401.935754 -401.926864 -401.925920 -401.969341  33.230 -1793.077475 -1803.497262 -1813.573174 -1671.276095
65054    gdb_65055             CC1(CO1)C1(CN1)C#C       2.37269    1.569060    1.162780   2.7778   77.56 -0.2497  0.0340  0.2837  1105.8220  0.144968 -401.859978 -401.850931 -401.849987 -401.893802  34.429 -1745.527353 -1755.848621 -1765.924533 -1623.874693
65055    gdb_65056             CC1(CO1)C1(CN1)C#N       2.38291    1.586530    1.167860   5.3548   72.25 -0.2779  0.0127  0.2906  1079.9025  0.134738 -417.966318 -417.957631 -417.956687 -417.999920  32.313 -1663.652488 -1673.310479 -1682.793395 -1548.237895
65056    gdb_65057             CC1(CO1)C1(CO1)C#C       2.33460    1.503960    1.247940   2.5230   73.97 -0.2620  0.0181  0.2801  1080.6934  0.132144 -421.745993 -421.736936 -421.735992 -421.779716  33.773 -1686.271678 -1695.698118 -1705.181034 -1571.293204
65057    gdb_65058             CC1(CO1)C1(CO1)C#N       2.34643    1.509080    1.256560   2.6084   68.88 -0.2861 -0.0041  0.2820  1056.3859  0.121801 -437.850183 -437.841458 -437.840513 -437.883813  31.717 -1603.047669 -1611.793262 -1620.682555 -1494.388211
65058    gdb_65059             NC1(CC1)C1(CN1)C#N       2.18654    1.756900    1.148800   5.6575   76.10 -0.2558  0.0270  0.2827  1087.7727  0.148189 -398.091447 -398.082658 -398.081714 -398.124808  33.548 -1729.901123 -1740.383661 -1750.459573 -1607.597737
65059    gdb_65060             NC1(CC1)C1(CO1)C#N       2.32314    1.561850    1.233110   3.9653   72.30 -0.2462  0.0052  0.2515  1068.8161  0.134772 -417.969366 -417.960406 -417.959462 -418.003123  33.125 -1665.565136 -1675.051817 -1684.534733 -1550.247807
65060    gdb_65061             C#CC1(CC1)C2(CC2)O       2.18373    1.708990    1.135670   1.1359   81.65 -0.2362  0.0456  0.2818  1119.7403  0.156787 -385.824612 -385.815523 -385.814578 -385.857994  35.841 -1871.939041 -1883.123134 -1893.791414 -1743.631648
65061    gdb_65062             C1CC1(C#N)C2(CC2)O       2.19529    1.722190    1.144760   3.6104   76.35 -0.2656  0.0278  0.2934  1093.7629  0.146608 -401.932796 -401.924056 -401.923112 -401.966113  33.639 -1791.221303 -1801.735216 -1811.811128 -1669.250496
65062    gdb_65063             OC1(CC1)C1(CN1)C#C       2.19423    1.738260    1.143350   1.6968   77.92 -0.2380  0.0352  0.2732  1095.3801  0.145639 -401.863170 -401.854239 -401.853294 -401.896493  34.807 -1747.530361 -1757.924420 -1767.999705 -1625.563320
65063    gdb_65064             OC1(CC1)C1(CN1)C#N       2.20243    1.754120    1.153280   4.3544   72.68 -0.2627  0.0160  0.2787  1069.3856  0.135326 -417.969953 -417.961348 -417.960403 -418.003225  32.709 -1665.933484 -1675.642930 -1685.125219 -1550.311813
65064    gdb_65065             OC1(CC1)C1(CO1)C#C       2.32207    1.578340    1.221390   1.2064   74.22 -0.2549  0.0167  0.2716  1073.5780  0.132634 -421.746295 -421.737366 -421.736421 -421.779724  34.110 -1686.461185 -1695.967947 -1705.450235 -1571.298224
65065    gdb_65066             OC1(CC1)C1(CO1)C#N       2.33786    1.577950    1.229250   2.6738   69.03 -0.2791 -0.0030  0.2762  1050.6721  0.122254 -437.850771 -437.842160 -437.841216 -437.884108  32.090 -1603.416644 -1612.233773 -1621.123693 -1494.573326
65066    gdb_65067             CC1(CC1)C2(CC2)C=O       2.53295    1.417310    1.067790   2.8249   82.87 -0.2484 -0.0227  0.2257  1197.2866  0.181089 -387.075178 -387.065979 -387.065035 -387.109280  35.503 -2028.828841 -2041.721013 -2053.575913 -1887.602293
65067    gdb_65068             CC1(CC1)C1(CN1)C=O       2.03984    1.654620    1.259590   2.9155   78.95 -0.2453 -0.0232  0.2222  1110.6500  0.169331 -403.120135 -403.110918 -403.109974 -403.154043  34.857 -1908.435592 -1920.427289 -1931.689193 -1773.464681
65068    gdb_65069             CC1(CC1)C1(CO1)C=O       2.07496    1.674410    1.250750   2.2300   75.69 -0.2539 -0.0375  0.2164  1094.0786  0.156646 -423.003366 -422.994267 -422.993323 -423.037114  34.048 -1847.432932 -1858.610122 -1869.279030 -1719.099184
65069    gdb_65070             CC1(CN1)C1(CC1)C=O       2.62245    1.308180    1.160210   3.2950   79.37 -0.2478 -0.0214  0.2264  1164.0906  0.169512 -403.125453 -403.116222 -403.115278 -403.159428  34.706 -1911.772684 -1923.755596 -1935.017500 -1776.843817
65070    gdb_65071             CC1(CN1)C1(CN1)C=O       2.06770    1.679750    1.255030   3.7360   75.62 -0.2414 -0.0234  0.2180  1090.5553  0.158126 -419.161028 -419.151973 -419.151028 -419.194968  33.872 -1785.492146 -1796.696319 -1807.364599 -1656.918689
65071    gdb_65072             CC1(CN1)C1(CO1)C=O       2.08386    1.694660    1.267460   3.2561   72.27 -0.2436 -0.0365  0.2071  1070.8442  0.145340 -439.043339 -439.034390 -439.033446 -439.076962  33.131 -1723.912178 -1734.294314 -1744.370226 -1601.877365
65072    gdb_65073             CC1(CO1)C1(CC1)C=O       2.66823    1.311640    1.160110   2.0166   75.59 -0.2537 -0.0278  0.2259  1144.8861  0.156539 -423.008561 -422.999347 -422.998403 -423.042643  34.088 -1850.692841 -1861.797868 -1872.466776 -1722.568681
65073    gdb_65074             CC1(CO1)C1(CN1)C=O       2.08069    1.685590    1.259080   4.2262   72.03 -0.2523 -0.0290  0.2233  1073.8452  0.145094 -439.042371 -439.033307 -439.032363 -439.076603  33.275 -1723.304749 -1733.614722 -1743.690634 -1601.652089
65074    gdb_65075             CC1(CO1)C1(CO1)C=O       2.10236    1.706040    1.264270   3.8137   68.62 -0.2599 -0.0429  0.2170  1054.8121  0.132395 -458.925112 -458.916184 -458.915240 -458.958888  32.489 -1661.994610 -1671.501371 -1680.984287 -1546.793370
65075    gdb_65076             C1CC1(C=O)C2(CC2)O       2.58337    1.442390    1.084850   3.5231   76.41 -0.2425 -0.0231  0.2195  1146.4243  0.156388 -423.001338 -422.991955 -422.991010 -423.035917  34.893 -1846.160343 -1857.159321 -1867.827602 -1718.348055
65076    gdb_65077             OC1(CC1)C1(CN1)C=O       2.05575    1.881550    1.160330   2.3026   72.49 -0.2460 -0.0273  0.2186  1074.5497  0.146071 -439.045688 -439.036924 -439.035980 -439.078939  33.473 -1725.386196 -1735.884422 -1745.960334 -1603.117950
65077    gdb_65078             OC1(CC1)C1(CO1)C=O       2.70908    1.348800    1.166500   2.6239   68.53 -0.2530 -0.0456  0.2074  1103.4829  0.132286 -458.921782 -458.912633 -458.911689 -458.956173  33.202 -1659.905005 -1669.273086 -1678.756002 -1545.089683
65078    gdb_65079            CC1(CC1)C12CC(C1)C2       2.97068    1.342660    1.198110   0.1385   89.55 -0.2580  0.0876  0.3456  1174.0333  0.206579 -351.100083 -351.091622 -351.090678 -351.133089  34.313 -2180.790185 -2195.923192 -2208.964084 -2025.760949
65079    gdb_65080            CC1(CC1)C12CC(C1)O2       3.00480    1.403510    1.248500   1.7337   82.55 -0.2326  0.0922  0.3248  1114.6284  0.181831 -387.016200 -387.007795 -387.006851 -387.049108  33.423 -1991.819615 -2005.210030 -2017.064930 -1849.843821
65080    gdb_65081            CC1(CC1)C12CN(C1)C2       3.05336    1.325100    1.183260   1.9668   85.51 -0.2248  0.0752  0.3001  1162.0932  0.194976 -367.123481 -367.115081 -367.114137 -367.156583  33.492 -2046.868470 -2061.150574 -2073.598470 -1898.276848
65081    gdb_65082            CC1(CN1)C12CC(C1)O2       3.08309    1.394970    1.235700   1.1431   78.92 -0.2321  0.0768  0.3089  1099.6150  0.170548 -403.055812 -403.047505 -403.046560 -403.088961  32.528 -1868.072330 -1880.635060 -1891.896337 -1732.625140
65082    gdb_65083            CC1(CO1)C12CC(C1)C2       3.06412    1.355790    1.204540   1.6954   82.35 -0.2570  0.0901  0.3471  1132.8908  0.182492 -387.025223 -387.016924 -387.015980 -387.058342  32.712 -1997.481629 -2010.938559 -2022.793459 -1855.638239
65083    gdb_65084            CC1(CO1)C12CC(C1)O2       3.10886    1.408930    1.249730   2.6715   75.24 -0.2383  0.0867  0.3250  1077.7988  0.157716 -422.937795 -422.929577 -422.928633 -422.970848  31.792 -1806.286539 -1818.016565 -1828.685473 -1677.516672
65084    gdb_65085            CC1(CO1)C12CN(C1)C2       3.15181    1.336770    1.188730   2.1829   78.31 -0.2283  0.0761  0.3043  1121.4405  0.170904 -403.047695 -403.039469 -403.038525 -403.080885  31.890 -1862.978840 -1875.592398 -1886.854302 -1727.557377
65085    gdb_65086            OC1(CC1)C12CC(C1)C2       3.07942    1.349050    1.213070   1.2728   82.64 -0.2349  0.0703  0.3051  1128.9114  0.182224 -387.020941 -387.012427 -387.011483 -387.054337  33.565 -1994.794635 -2008.116651 -2019.971551 -1853.125066
65086    gdb_65087            OC1(CC1)C12CC(C1)O2       3.10589    1.411110    1.263470   1.1229   75.50 -0.2335  0.0682  0.3017  1069.5259  0.157531 -422.935210 -422.926713 -422.925769 -422.968870  32.617 -1804.664428 -1816.219379 -1826.888287 -1676.275459
65087    gdb_65088            OC1(CC1)C12CN(C1)C2       3.16723    1.330630    1.197250   2.9373   78.63 -0.2253  0.0620  0.2874  1117.2417  0.170655 -403.044049 -403.035616 -403.034672 -403.077544  32.724 -1860.690942 -1873.174606 -1884.436510 -1725.460870
65088    gdb_65089              CC1(CC1)C12CC1CC2       2.97926    1.294020    1.155160   0.2644   89.34 -0.2368  0.0882  0.3250  1206.2316  0.206126 -351.118586 -351.109781 -351.108837 -351.151980  35.241 -2192.400984 -2207.318128 -2220.359020 -2037.615222
65089    gdb_65090              CC1(CC1)C12CC1CO2       2.89307    1.466480    1.182770   1.5359   82.66 -0.2241  0.0838  0.3079  1130.9142  0.182002 -387.037849 -387.029323 -387.028379 -387.070803  33.760 -2005.404557 -2018.719043 -2030.573943 -1863.457629
65090    gdb_65091              CC1(CC1)C12CC1OC2       3.08544    1.285430    1.145170   1.8595   81.76 -0.2257  0.0821  0.3077  1168.7768  0.181995 -387.032084 -387.023519 -387.022574 -387.065402  33.708 -2001.786968 -2015.076981 -2026.931254 -1860.068453
65091    gdb_65092              CC1(CC1)C12CCC1N2       2.95676    1.371740    1.131790   1.3276   85.97 -0.2375  0.0821  0.3196  1181.5161  0.194836 -367.163334 -367.154683 -367.153739 -367.196668  34.353 -2071.876586 -2086.001186 -2098.449082 -1923.430547
65092    gdb_65093              CC1(CC1)C12CCC1O2       3.02263    1.374100    1.137010   1.7390   82.31 -0.2378  0.0852  0.3230  1163.3315  0.181809 -387.046070 -387.037442 -387.036497 -387.079324  33.921 -2010.563309 -2023.813789 -2035.668061 -1868.804633
65093    gdb_65094              CC1(CC1)C12CN1CC2       3.03423    1.320000    1.194220   1.5180   85.54 -0.2279  0.0874  0.3152  1167.9958  0.194609 -367.157835 -367.149185 -367.148241 -367.191009  34.326 -2068.425914 -2082.551141 -2094.999037 -1919.879473
65094    gdb_65095              CC1(CN1)C12CC1CO2       2.94562    1.360370    1.279000   0.9404   78.58 -0.2257  0.0799  0.3056  1106.2411  0.170687 -403.079430 -403.070943 -403.069999 -403.112520  32.883 -1882.892838 -1895.342616 -1906.604520 -1747.408625
65095    gdb_65096              CC1(CN1)C12CCC1N2       2.96934    1.288060    1.245620   1.0554   82.03 -0.2402  0.0818  0.3220  1149.6663  0.183503 -383.205928 -383.197348 -383.196404 -383.239206  33.463 -1950.000533 -1963.280506 -1975.135406 -1807.896727
65096    gdb_65097              CC1(CN1)C12CCC1O2       3.03690    1.286070    1.243230   1.3172   78.47 -0.2430  0.0782  0.3212  1135.2637  0.170446 -403.086956 -403.078398 -403.077453 -403.120301  33.019 -1887.615470 -1900.020696 -1911.281972 -1752.291272
65097    gdb_65098              CC1(CN1)C12CN1CC2       2.96742    1.427170    1.171830   1.7972   82.26 -0.2261  0.0766  0.3026  1136.7738  0.183474 -383.200724 -383.192284 -383.191340 -383.233635  33.361 -1946.734976 -1960.102800 -1971.957700 -1804.400874
65098    gdb_65099              CC1(CO1)C12CC1CC2       2.93315    1.405110    1.147630   1.5579   82.32 -0.2432  0.0865  0.3297  1152.0399  0.182082 -387.046312 -387.037753 -387.036809 -387.079377  33.648 -2010.715166 -2024.008944 -2035.863844 -1868.837891
65099    gdb_65100              CC1(CO1)C12CC1CO2       2.98779    1.371540    1.272210   1.0295   74.81 -0.2351  0.0727  0.3077  1088.1483  0.157722 -422.961760 -422.953305 -422.952361 -422.994947  32.253 -1821.324792 -1832.906098 -1843.575006 -1692.639012
65100    gdb_65101              CC1(CO1)C12CC1OC2       3.04356    1.396290    1.138650   2.7081   74.78 -0.2336  0.0673  0.3010  1114.8508  0.157890 -422.958438 -422.950098 -422.949154 -422.991522  32.130 -1819.240207 -1830.893677 -1841.562585 -1690.489793
65101    gdb_65102              CC1(CO1)C12CCC1N2       2.99995    1.292460    1.250530   1.2126   78.24 -0.2523  0.0827  0.3350  1130.3100  0.170557 -403.089200 -403.080641 -403.079697 -403.122664  32.831 -1889.023601 -1901.428199 -1912.690103 -1753.774076
65102    gdb_65103              CC1(CO1)C12CCC1O2       3.17636    1.388190    1.151620   2.3061   75.16 -0.2481  0.0685  0.3167  1118.4548  0.157649 -422.969748 -422.961356 -422.960412 -423.002800  32.275 -1826.337334 -1837.958173 -1848.627081 -1697.566840
65103    gdb_65104              CC1(CO1)C12CN1CC2       2.99150    1.444500    1.180050   2.4372   78.55 -0.2327  0.0747  0.3075  1113.9367  0.170555 -403.084947 -403.076558 -403.075613 -403.117814  32.726 -1886.354805 -1898.866079 -1910.127356 -1750.730657
65104    gdb_65105              OC1(CC1)C12CC1CC2       3.09825    1.311800    1.157780   1.2687   82.55 -0.2387  0.0785  0.3172  1160.9718  0.182498 -387.045141 -387.036652 -387.035708 -387.078064  34.047 -2009.980353 -2023.318057 -2035.172957 -1868.013972
65105    gdb_65106              OC1(CC1)C12CC1CO2       3.00064    1.454620    1.193120   2.0785   75.67 -0.2273  0.0695  0.2968  1089.0832  0.158195 -422.961544 -422.953252 -422.952308 -422.994346  32.651 -1821.189250 -1832.872840 -1843.541748 -1692.261879
65106    gdb_65107              OC1(CC1)C12CC1OC2       3.07995    1.366020    1.125220   2.0204   74.98 -0.2278  0.0737  0.3015  1120.4163  0.158268 -422.955885 -422.947648 -422.946704 -422.988860  32.505 -1817.638177 -1829.356280 -1840.025188 -1688.819364
65107    gdb_65108              OC1(CC1)C12CCC1N2       3.08528    1.378950    1.145130   2.5713   79.09 -0.2281  0.0751  0.3032  1133.5963  0.171292 -403.091848 -403.083634 -403.082689 -403.124512  32.924 -1890.685245 -1903.306333 -1914.567610 -1754.933713
65108    gdb_65109              OC1(CC1)C12CCC1O2       3.21192    1.342850    1.163480   1.8807   75.54 -0.2424  0.0737  0.3161  1119.3778  0.158018 -422.971004 -422.962659 -422.961715 -423.003909  32.741 -1827.125485 -1838.775818 -1849.444726 -1698.262747
65109    gdb_65110              OC1(CC1)C12CN1CC2       2.99249    1.320070    1.281470   2.1372   78.04 -0.2332  0.0630  0.2962  1107.0478  0.170717 -403.083145 -403.074674 -403.073730 -403.116205  33.265 -1885.224034 -1897.683852 -1908.945756 -1749.720995
65110    gdb_65111               CC1(CC1)C2=CCCC2       3.17787    1.097660    0.991130   0.2067   92.10 -0.2217  0.0326  0.2543  1344.8342  0.206613 -351.165996 -351.156896 -351.155951 -351.199989  35.300 -2222.151186 -2236.883215 -2249.923479 -2067.741301
65111    gdb_65112               CC1(CC1)C2=CCOC2       3.32636    1.109460    0.983960   1.8352   85.08 -0.2236  0.0217  0.2453  1296.6483  0.182305 -387.082740 -387.073714 -387.072770 -387.117214  33.764 -2033.574064 -2046.574795 -2058.429695 -1892.580949
65112    gdb_65113               CC1(CC1)C2=NCCO2       3.34251    1.266610    1.008620   1.1253   81.05 -0.2301  0.0284  0.2585  1231.1208  0.171711 -403.162881 -403.154061 -403.153116 -403.197643  32.506 -1935.259091 -1947.499909 -1958.761186 -1800.824073
65113    gdb_65114               CC1(CN1)C1=CCCC1       3.24492    1.118850    0.976560   1.6116   88.85 -0.2179  0.0329  0.2508  1324.0661  0.195412 -367.208234 -367.199311 -367.198367 -367.242030  34.325 -2100.051740 -2114.005657 -2126.453553 -1951.895610
65114    gdb_65115               CC1(CN1)C1=CCOC1       3.39904    1.128500    0.971990   2.3897   81.85 -0.2219  0.0212  0.2431  1275.2351  0.171215 -403.124822 -403.116049 -403.115104 -403.158718  32.728 -1911.376726 -1923.647037 -1934.908314 -1776.398285
65115    gdb_65116               CC1(CN1)C1=NCCO1       3.40930    1.233740    1.038540   1.8464   77.06 -0.2402  0.0223  0.2625  1208.8499  0.160372 -419.199666 -419.191020 -419.190075 -419.233784  31.638 -1809.737839 -1821.198663 -1831.866943 -1681.276079
65116    gdb_65117               CC1(CO1)C1=CCCC1       3.28615    1.128410    0.973760   1.7851   84.99 -0.2276  0.0243  0.2519  1303.5196  0.182542 -387.092486 -387.083618 -387.082674 -387.126266  33.676 -2039.689767 -2052.789644 -2064.644545 -1898.261161
65117    gdb_65118               CC1(CO1)C1=CCOC1       3.44288    1.136710    0.970370   1.3253   78.06 -0.2296  0.0120  0.2416  1254.5832  0.158270 -423.008463 -422.999733 -422.998788 -423.042381  32.096 -1850.631345 -1862.040086 -1872.708367 -1722.404273
65118    gdb_65119               CC1(CO1)C1=NCCN1       3.39381    1.244810    1.024620   1.7771   77.03 -0.2112  0.0253  0.2364  1207.7564  0.159852 -419.204632 -419.195956 -419.195011 -419.238235  32.321 -1812.854048 -1824.296047 -1834.964328 -1684.069121
65119    gdb_65120               CC1(CO1)C1=NCCO1       3.45261    1.244220    1.034760   2.1764   73.31 -0.2465  0.0080  0.2545  1189.7519  0.147427 -439.082064 -439.073449 -439.072505 -439.116376  31.010 -1748.212464 -1758.804188 -1768.880100 -1626.610005
65120    gdb_65121             C1CC=C(C1)C2(CC2)O       3.31985    1.158580    0.944400   1.3662   86.10 -0.2167  0.0292  0.2459  1301.5261  0.183094 -387.092511 -387.083838 -387.082894 -387.125783  34.061 -2039.705454 -2052.927696 -2064.782596 -1897.958074
65121    gdb_65122               C1CC1(C2=CCOC2)O       3.46159    1.160740    0.948970   1.4509   79.19 -0.2230  0.0185  0.2415  1252.3440  0.158775 -423.008545 -422.999952 -422.999008 -423.042128  32.512 -1850.682801 -1862.177511 -1872.846419 -1722.245514
65122    gdb_65123               C1CC1(C2=NCCO2)O       3.49169    1.254480    1.024190   2.2565   73.85 -0.2356  0.0213  0.2569  1185.3876  0.147879 -439.085161 -439.076642 -439.075698 -439.119004  31.449 -1750.155859 -1760.807824 -1770.883736 -1628.259098
65123    gdb_65124              CC1(CC1)C1C2CC1C2       3.18241    1.260640    1.158400   0.1093   89.36 -0.2602  0.0958  0.3560  1202.2103  0.206938 -351.090347 -351.082044 -351.081100 -351.123042  33.832 -2174.680758 -2189.912911 -2202.953803 -2019.456366
65124    gdb_65125              CC1(CC1)C1C2CC1O2       3.25467    1.242320    1.145550   2.0406   81.59 -0.2323  0.0790  0.3113  1172.3910  0.182159 -387.001991 -386.993731 -386.992787 -387.034824  32.904 -1982.903340 -1996.384743 -2008.239643 -1840.880483
65125    gdb_65126              CC1(CN1)C1C2CN1C2       3.31020    1.314470    1.195240   1.4454   82.78 -0.2229  0.0780  0.3009  1138.8613  0.184043 -383.159600 -383.151501 -383.150556 -383.192319  32.154 -1920.929296 -1934.511101 -1946.365373 -1778.474713
65126    gdb_65127              CC1(CO1)C1C2CC1C2       3.28867    1.296200    1.178030   1.6316   82.37 -0.2582  0.0943  0.3525  1151.8048  0.182758 -387.017936 -387.009779 -387.008835 -387.050908  32.260 -1992.908971 -2006.455007 -2018.309907 -1850.973337
65127    gdb_65128              CC1(CO1)C1C2CC1O2       3.36490    1.279450    1.162630   1.9442   74.70 -0.2365  0.0800  0.3165  1122.1466  0.158060 -422.929413 -422.921334 -422.920390 -422.962415  31.292 -1801.026759 -1812.844008 -1823.512916 -1672.224889
65128    gdb_65129              CC1(CO1)C1C2CN1C2       3.35325    1.336530    1.208790   1.9340   78.93 -0.2290  0.0814  0.3104  1112.3193  0.171159 -403.043517 -403.035465 -403.034521 -403.076252  31.488 -1860.357107 -1873.079852 -1884.341756 -1724.650128
65129    gdb_65130              OC1(CC1)C1C2CC1C2       3.31499    1.270470    1.176100   1.2447   82.35 -0.2351  0.0743  0.3094  1153.4190  0.182522 -387.012119 -387.003716 -387.002772 -387.045446  33.095 -1989.258751 -2002.650420 -2014.505320 -1847.545883
65130    gdb_65131              OC1(CC1)C1C2CC1O2       3.40741    1.240380    1.158410   1.5553   74.59 -0.2324  0.0686  0.3010  1126.5320  0.158436 -422.925917 -422.917909 -422.916965 -422.958677  31.740 -1798.832987 -1810.694790 -1821.363698 -1669.879260
65131    gdb_65132              CC1(CC1)C1C2CCC12       2.85514    1.310690    1.199680   0.2911   88.46 -0.2405  0.0903  0.3307  1188.5861  0.206516 -351.110009 -351.101296 -351.100352 -351.143219  34.830 -2187.018840 -2201.993714 -2215.034606 -2032.117615
65132    gdb_65133              CC1(CC1)C1C2CCN12       2.89639    1.355050    1.233140   1.5522   84.77 -0.2241  0.0875  0.3116  1147.8515  0.194946 -367.147952 -367.139399 -367.138454 -367.180855  33.976 -2062.224242 -2076.410338 -2088.857607 -1913.507747
65133    gdb_65134              CC1(CC1)C1C2COC12       2.99324    1.345760    1.239490   1.5343   81.25 -0.2310  0.0797  0.3107  1125.7089  0.182523 -387.027086 -387.018734 -387.017789 -387.059857  33.120 -1998.650678 -2012.074351 -2023.928623 -1856.588915
65134    gdb_65135              CC1(CN1)C1C2CCN12       2.91677    1.404690    1.268250   1.9593   81.53 -0.2217  0.0739  0.2956  1109.5139  0.183717 -383.192307 -383.183914 -383.182970 -383.225172  32.992 -1941.453233 -1954.850550 -1966.705450 -1799.090266
65135    gdb_65136              CC1(CO1)C1C2CCC12       2.89719    1.400980    1.260330   1.6839   81.48 -0.2427  0.0863  0.3289  1117.1679  0.182328 -387.039470 -387.030936 -387.029992 -387.072855  33.227 -2006.421749 -2019.731215 -2031.586115 -1864.745277
65136    gdb_65137              CC1(CO1)C1C2CCN12       2.93916    1.445570    1.297550   1.5652   77.71 -0.2281  0.0841  0.3122  1077.0498  0.170775 -403.076770 -403.068410 -403.067466 -403.109683  32.355 -1881.223664 -1893.753136 -1905.015040 -1745.628382
65137    gdb_65138              CC1(CO1)C1C2COC12       3.00685    1.423780    1.302170   2.5700   74.29 -0.2341  0.0789  0.3130  1060.5194  0.158339 -422.954417 -422.946223 -422.945278 -422.987422  31.546 -1816.716994 -1828.462080 -1839.130360 -1687.917006
65138    gdb_65139              OC1(CC1)C1C2CCC12       3.39322    1.228270    1.146040   1.2975   82.89 -0.2262  0.0648  0.2910  1180.8123  0.182233 -387.032264 -387.023523 -387.022579 -387.066144  34.013 -2001.899920 -2015.079491 -2026.934391 -1860.534065
65139    gdb_65140              OC1(CC1)C1C2CCN12       3.33198    1.293350    1.202940   0.9047   78.50 -0.2254  0.0612  0.2866  1123.9047  0.171251 -403.071930 -403.063704 -403.062760 -403.105085  32.684 -1878.186520 -1890.800079 -1902.061983 -1742.743095
65140    gdb_65141              OC1(CC1)C1C2COC12       3.01166    1.385710    1.254030   0.8136   74.31 -0.2336  0.0732  0.3068  1076.8042  0.158192 -422.949937 -422.941504 -422.940559 -422.983427  32.352 -1813.905753 -1825.500865 -1836.169145 -1685.410108
65141    gdb_65142             CC1(CC1)C1CC(=N)O1       3.42054    1.149180    1.008300   2.7843   80.45 -0.2614  0.0285  0.2899  1248.0186  0.170588 -403.143781 -403.135017 -403.134073 -403.177382  33.577 -1923.273669 -1935.549628 -1946.811532 -1788.110113
65142    gdb_65143             CC1(CC1)C2CC(=O)C2       3.85384    0.916600    0.909070   2.9832   83.13 -0.2377 -0.0160  0.2218  1385.0453  0.180985 -387.090073 -387.080954 -387.080010 -387.124409  34.975 -2038.175587 -2051.117961 -2062.972861 -1897.095876
65143    gdb_65144             CC1(CC1)C1CC(=O)N1       3.49790    1.084190    0.961670   3.7517   79.61 -0.2470  0.0326  0.2796  1281.5419  0.170553 -403.164592 -403.155709 -403.154765 -403.198267  34.079 -1936.332759 -1948.534044 -1959.795948 -1801.215639
65144    gdb_65145             CC1(CC1)C1CC(=O)O1       3.43778    1.149520    1.009310   4.0848   75.34 -0.2732  0.0106  0.2838  1224.8122  0.158577 -423.048738 -423.040152 -423.039208 -423.082195  32.561 -1875.904270 -1887.403372 -1898.072280 -1747.387917
65145    gdb_65146             CC1(CC1)N2CC(=O)C2       3.65936    1.058230    0.941180   2.6379   80.01 -0.2180 -0.0226  0.1953  1295.6084  0.168974 -403.122540 -403.113645 -403.112701 -403.156225  34.070 -1909.944751 -1922.138506 -1933.400410 -1774.833905
65146    gdb_65147             CC1(CN1)C1CC(=N)O1       3.96762    1.015310    0.994850   2.9019   77.25 -0.2555  0.0282  0.2836  1268.2297  0.159382 -419.184081 -419.175415 -419.174471 -419.217960  32.694 -1799.958111 -1811.406385 -1822.075293 -1671.346376
65147    gdb_65148             CC1(CN1)C1CC(=O)N1       4.01343    0.970890    0.955420   3.8396   76.38 -0.2468  0.0338  0.2807  1296.0941  0.159450 -419.205807 -419.197020 -419.196076 -419.239704  33.162 -1813.591371 -1824.963717 -1835.632625 -1684.990932
65148    gdb_65149             CC1(CN1)C1CC(=O)O1       3.98889    1.017520    0.994730   3.8321   72.06 -0.2604  0.0105  0.2708  1243.5833  0.147371 -439.089056 -439.080570 -439.079625 -439.122788  31.679 -1752.600007 -1763.272680 -1773.347964 -1630.633592
65149    gdb_65150             CC1(CO1)C1CC(=N)O1       3.55341    1.143540    0.992680   2.6123   73.13 -0.2621  0.0224  0.2845  1219.9432  0.146331 -439.065966 -439.057368 -439.056424 -439.099634  32.034 -1738.110824 -1748.713216 -1758.789128 -1616.104249
65150    gdb_65151             CC1(CO1)C1CC(=O)C1       3.67684    1.047090    0.921580   3.7285   75.76 -0.2414 -0.0157  0.2257  1291.1029  0.156968 -423.019024 -423.010198 -423.009254 -423.052823  33.266 -1857.258468 -1868.606968 -1879.275876 -1728.956722
65151    gdb_65152             CC1(CO1)C1CC(=O)N1       3.57861    1.105930    0.973270   4.9073   72.50 -0.2488  0.0349  0.2837  1234.3875  0.146403 -439.088768 -439.080047 -439.079103 -439.122538  32.517 -1752.419284 -1762.944492 -1773.020404 -1630.476715
65152    gdb_65153             CC1(CO1)C1CC(=O)O1       3.57074    1.143950    0.994090   4.2863   68.08 -0.2732  0.0041  0.2773  1196.4118  0.134326 -458.970428 -458.962009 -458.961065 -459.003951  31.011 -1690.430807 -1700.256971 -1709.739887 -1575.070808
65153    gdb_65154             OC1(CC1)C1CC(=N)O1       3.50585    1.150670    1.016180   2.9077   73.25 -0.2607  0.0264  0.2871  1199.8838  0.146715 -439.066700 -439.058181 -439.057237 -439.100174  32.491 -1738.571415 -1749.223381 -1759.299293 -1616.443104
65154    gdb_65155             C1CC1(C2CC(=O)C2)O       4.13856    0.935860    0.932950   4.3188   76.29 -0.2332 -0.0100  0.2232  1322.6065  0.156642 -423.015626 -423.006436 -423.005492 -423.050351  34.186 -1855.126192 -1866.246279 -1876.915187 -1727.405520
65155    gdb_65156             OC1(CC1)C1CC(=O)N1       4.02437    1.010580    0.998840   4.1272   72.96 -0.2464  0.0335  0.2800  1245.0113  0.146768 -439.088442 -439.079745 -439.078800 -439.122194  32.992 -1752.214716 -1762.754985 -1772.830269 -1630.260852
65156    gdb_65157             OC1(CC1)C1CC(=O)O1       3.52329    1.151280    1.017080   3.8275   68.22 -0.2743  0.0082  0.2825  1176.7965  0.134665 -458.971706 -458.963346 -458.962402 -459.005077  31.499 -1691.232764 -1701.095950 -1710.578866 -1575.777383
65157    gdb_65158               CC1(CC1)C1CC1C#C       2.53366    1.243280    1.087260   0.7458   88.94 -0.2329  0.0485  0.2814  1240.3370  0.180961 -349.896567 -349.887216 -349.886272 -349.930524  36.557 -2053.424684 -2066.222102 -2078.077002 -1912.363170
65158    gdb_65159               CC1(CC1)C1CC1C#N       2.58324    1.246470    1.093290   4.0736   83.60 -0.2614  0.0301  0.2914  1212.1428  0.170729 -366.005637 -365.996628 -365.995684 -366.039653  34.383 -1973.262919 -1985.385765 -1996.647669 -1838.615803
65159    gdb_65160               CC1(CC1)C1NC1C#C       2.70447    1.200130    1.056490   1.5380   85.94 -0.2374  0.0356  0.2731  1241.4143  0.169440 -365.936654 -365.927356 -365.926412 -365.970884  35.716 -1929.975466 -1941.916962 -1953.178866 -1795.462636
65160    gdb_65161               CC1(CC1)C1NC1C#N       2.74977    1.207740    1.062450   4.5928   80.59 -0.2629  0.0153  0.2782  1211.7551  0.159197 -382.043863 -382.034944 -382.034000 -382.077797  33.599 -1848.645907 -1859.936048 -1870.604957 -1720.324709
65161    gdb_65162               CC1(CC1)C1OC1C#C       2.87317    1.180700    1.037010   1.7108   82.32 -0.2478  0.0199  0.2677  1233.2986  0.156621 -385.819305 -385.810062 -385.809118 -385.853815  34.954 -1868.608850 -1879.696307 -1890.365215 -1741.009288
65162    gdb_65163               CC1(CC1)C1OC1C#N       2.90726    1.195530    1.044810   3.7144   77.00 -0.2753 -0.0030  0.2723  1201.0237  0.146361 -401.924441 -401.915585 -401.914640 -401.958415  32.875 -1785.978465 -1796.419588 -1806.494872 -1664.419932
65163    gdb_65164               CC1(CC1)N1CC1C#C       2.57571    1.312640    1.151340   0.8463   86.15 -0.2215  0.0347  0.2563  1180.0344  0.168681 -365.929535 -365.920319 -365.919375 -365.963271  35.831 -1925.508229 -1937.501181 -1948.763085 -1790.685410
65164    gdb_65165               CC1(CC1)N1CC1C#N       2.61574    1.320210    1.161920   3.0111   80.80 -0.2457  0.0137  0.2594  1150.8245  0.158471 -382.036670 -382.027830 -382.026885 -382.070198  33.683 -1844.132234 -1855.471949 -1866.140230 -1715.556268
65165    gdb_65166               CC1(CN1)C1CC1C#N       2.60631    1.253580    1.100360   2.7922   79.84 -0.2514  0.0279  0.2793  1186.2239  0.159510 -382.048297 -382.039471 -382.038527 -382.082064  33.434 -1851.428281 -1862.776782 -1873.445690 -1723.002290
65166    gdb_65167               CC1(CN1)C1NC1C#C       2.46065    1.329880    1.174660   2.7210   81.90 -0.2290  0.0402  0.2692  1163.6596  0.158035 -381.977065 -381.967911 -381.966967 -382.011043  34.757 -1806.729560 -1817.872238 -1828.541146 -1678.435973
65167    gdb_65168               CC1(CN1)C1NC1C#N       2.73126    1.226150    1.083640   3.1285   76.61 -0.2547  0.0124  0.2671  1178.8439  0.147960 -398.086861 -398.078088 -398.077144 -398.120759  32.663 -1727.023367 -1737.515945 -1747.591857 -1605.056953
65168    gdb_65169               CC1(CN1)C1OC1C#C       2.51712    1.321630    1.187710   3.0160   78.08 -0.2376  0.0242  0.2617  1144.9157  0.145168 -401.859771 -401.850672 -401.849727 -401.893818  34.023 -1745.397458 -1755.686096 -1765.761380 -1623.884733
65169    gdb_65170               CC1(CN1)C1OC1C#N       2.53330    1.345570    1.212940   4.8592   72.96 -0.2546  0.0022  0.2567  1109.0859  0.134997 -417.965521 -417.956833 -417.955889 -417.999169  31.892 -1663.152364 -1672.809727 -1682.292643 -1547.766636
65170    gdb_65171               CC1(CO1)C1CC1C#C       2.43833    1.400300    1.191650   2.1661   81.39 -0.2394  0.0502  0.2895  1140.4472  0.156741 -385.826203 -385.817036 -385.816092 -385.859962  34.908 -1872.937407 -1884.072555 -1894.741463 -1744.866586
65171    gdb_65172               CC1(CO1)C1CC1C#N       2.46552    1.410490    1.204960   5.4120   76.09 -0.2787  0.0308  0.3095  1111.8052  0.146559 -401.934063 -401.925268 -401.924324 -401.967715  32.726 -1792.016357 -1802.495757 -1812.571669 -1670.255766
65172    gdb_65173               CC1(CO1)C1NC1C#C       2.74327    1.206130    1.067170   1.9571   78.13 -0.2482  0.0275  0.2756  1195.6334  0.145245 -401.863359 -401.854264 -401.853320 -401.897541  34.128 -1747.648961 -1757.940108 -1768.016020 -1626.220949
65173    gdb_65174               CC1(CO1)C1NC1C#N       2.79663    1.212050    1.071870   3.3773   72.94 -0.2707  0.0064  0.2771  1167.0397  0.134951 -417.969443 -417.960718 -417.959774 -418.003395  32.039 -1665.613454 -1675.247600 -1684.730516 -1550.418489
65174    gdb_65175               CC1(CO1)C1OC1C#C       2.52934    1.353040    1.215200   2.4355   74.37 -0.2560  0.0189  0.2749  1115.0423  0.132366 -421.743620 -421.734604 -421.733660 -421.777570  33.294 -1684.782599 -1694.234767 -1703.717683 -1569.946569
65175    gdb_65176               CC1(CO1)C1OC1C#N       2.56750    1.361610    1.229100   5.1859   69.32 -0.2816 -0.0044  0.2772  1086.3717  0.122065 -437.847825 -437.839181 -437.838237 -437.881587  31.234 -1601.568003 -1610.364424 -1619.254344 -1492.991376
65176    gdb_65177               OC1(CC1)C1CC1C#C       2.70560    1.309280    1.099310   1.3756   82.53 -0.2383  0.0385  0.2768  1176.2578  0.157413 -385.827586 -385.818702 -385.817758 -385.860898  35.027 -1873.805252 -1885.117985 -1895.786893 -1745.453934
65177    gdb_65178               OC1(CC1)C1CC1C#N       2.72379    1.333120    1.120400   3.8969   76.89 -0.2623  0.0230  0.2853  1140.2966  0.147203 -401.935890 -401.927351 -401.926407 -401.969101  32.885 -1793.162816 -1803.802858 -1813.878770 -1671.125493
65178    gdb_65179               OC1(CC1)C1NC1C#C       2.88222    1.243900    1.071950   2.6249   79.30 -0.2263  0.0316  0.2579  1183.5650  0.145826 -401.864773 -401.855918 -401.854974 -401.898323  34.254 -1748.536258 -1758.978008 -1769.053920 -1626.711661
65179    gdb_65180               OC1(CC1)C1NC1C#N       2.95940    1.244350    1.071480   5.6437   74.20 -0.2486  0.0124  0.2610  1158.5463  0.135542 -417.971057 -417.962561 -417.961617 -418.004382  32.188 -1666.626253 -1676.404099 -1685.887015 -1551.037841
65180    gdb_65181               OC1(CC1)C1OC1C#C       2.56959    1.310760    1.176880   1.4286   74.20 -0.2537  0.0188  0.2725  1124.8671  0.132717 -421.743730 -421.734760 -421.733816 -421.777505  33.831 -1684.851625 -1694.332658 -1703.815574 -1569.905781
65181    gdb_65182               OC1(CC1)C1OC1C#N       2.56760    1.361390    1.203760   2.2865   68.82 -0.2763 -0.0101  0.2661  1081.3433  0.122455 -437.850230 -437.841643 -437.840699 -437.884076  31.668 -1603.077162 -1611.909351 -1620.799271 -1494.553246
65182    gdb_65183               CC1(CC1)C1CC1C=O       2.65933    1.146390    0.998660   3.3102   83.89 -0.2421 -0.0147  0.2274  1290.0223  0.181067 -387.079233 -387.069913 -387.068969 -387.113517  35.319 -2031.373390 -2044.189634 -2056.044534 -1890.261048
65183    gdb_65184               CC1(CC1)C1CN1C=O       3.06375    1.108720    1.035420   3.7358   80.84 -0.2476  0.0080  0.2556  1252.8054  0.169881 -403.129962 -403.120819 -403.119875 -403.164108  34.135 -1914.602123 -1926.640255 -1937.902159 -1779.780559
65184    gdb_65185               CC1(CC1)C1NC1C=O       2.58658    1.212750    0.982420   3.1635   80.08 -0.2476 -0.0259  0.2217  1269.9336  0.169555 -403.116471 -403.107237 -403.106293 -403.151355  34.503 -1906.136399 -1918.117428 -1929.379332 -1771.777937
65185    gdb_65186               CC1(CC1)C1OC1C=O       2.55898    1.322040    1.220110   2.9574   76.36 -0.2595 -0.0425  0.2170  1134.8902  0.156502 -422.995472 -422.986291 -422.985347 -423.029988  33.725 -1842.479376 -1853.605110 -1864.274018 -1714.627554
65186    gdb_65187               CC1(CC1)N1CC1C=O       2.77512    1.185830    1.042810   2.8615   81.55 -0.2280 -0.0279  0.2001  1236.2304  0.168631 -403.109645 -403.100452 -403.099507 -403.143697  34.718 -1901.853022 -1913.859779 -1925.121056 -1766.972473
65187    gdb_65188               CC1(CN1)C1CN1C=O       3.08158    1.116060    1.045270   3.0317   77.06 -0.2514  0.0037  0.2551  1224.4702  0.158672 -419.171441 -419.162475 -419.161531 -419.205470  33.174 -1792.026397 -1803.286418 -1813.955327 -1663.508789
65188    gdb_65189               CC1(CN1)C1NC1C=O       2.59755    1.172750    1.075340   4.2235   77.17 -0.2350 -0.0168  0.2182  1227.5756  0.158428 -419.160904 -419.151812 -419.150868 -419.195430  33.543 -1785.414335 -1796.595290 -1807.264198 -1657.208598
65189    gdb_65190               CC1(CN1)C1OC1C=O       2.60248    1.318700    1.217730   1.7505   72.66 -0.2521 -0.0460  0.2062  1114.6708  0.145405 -439.038704 -439.029729 -439.028785 -439.072865  32.745 -1721.003673 -1731.369495 -1741.445407 -1599.306460
65190    gdb_65191               CC1(CO1)C1CC1C=O       2.66223    1.203120    1.054180   4.3147   76.71 -0.2409 -0.0152  0.2257  1218.2838  0.157041 -423.007605 -422.998507 -422.997563 -423.041725  33.684 -1850.092942 -1861.270760 -1871.939668 -1721.992628
65191    gdb_65192               CC1(CO1)C1CN1C=O       2.78115    1.221440    1.176210   4.9952   73.23 -0.2482  0.0081  0.2563  1150.6612  0.145659 -439.055619 -439.046691 -439.045747 -439.089626  32.487 -1731.617988 -1742.013302 -1752.089214 -1609.824139
65192    gdb_65193               CC1(CO1)C1NC1C=O       2.63360    1.189210    1.090460   4.6533   73.23 -0.2420 -0.0224  0.2196  1200.6049  0.145539 -439.044984 -439.035970 -439.035026 -439.079311  32.890 -1724.944430 -1735.285778 -1745.361690 -1603.351383
65193    gdb_65194               CC1(CO1)C1OC1C=O       2.84489    1.436620    1.151970   3.3580   68.82 -0.2558 -0.0314  0.2245  1089.9034  0.132641 -458.919992 -458.911215 -458.910270 -458.953554  31.956 -1658.781763 -1668.383279 -1677.865567 -1543.446237
65194    gdb_65195               OC1(CC1)C1CC1C=O       2.89762    1.080220    0.975710   2.6924   78.14 -0.2433 -0.0201  0.2232  1284.1610  0.157353 -423.003278 -422.994233 -422.993289 -423.037587  34.108 -1847.377711 -1858.588787 -1869.257695 -1719.395995
65195    gdb_65196               OC1(CC1)C1CN1C=O       3.31727    1.151940    1.040140   4.4175   74.32 -0.2448  0.0140  0.2588  1196.7183  0.146133 -439.056234 -439.047443 -439.046499 -439.090016  32.853 -1732.003906 -1742.485189 -1752.561101 -1610.068867
65196    gdb_65197               OC1(CC1)C1NC1C=O       2.96278    1.101400    0.999620   3.9792   74.41 -0.2460 -0.0250  0.2209  1246.8490  0.146172 -439.047158 -439.038365 -439.037421 -439.081030  33.072 -1726.308634 -1736.788662 -1746.864574 -1604.430071
65197    gdb_65198               OC1(CC1)C1OC1C=O       3.22021    1.231920    1.063610   3.3693   70.99 -0.2512 -0.0428  0.2085  1155.2981  0.133123 -458.924015 -458.915319 -458.914375 -458.957822  32.137 -1661.306232 -1670.958576 -1680.441492 -1546.124445
65198    gdb_65199              CC1(CC1)C1CC2CC12       3.25816    1.166960    1.091500   0.2243   88.96 -0.2467  0.0820  0.3286  1251.8714  0.206532 -351.112423 -351.103791 -351.102847 -351.145499  34.828 -2188.533646 -2203.559349 -2216.600241 -2033.548336
65199    gdb_65200              CC1(CC1)C1CC2CN12       2.98040    1.346480    1.190880   1.4336   84.63 -0.2271  0.0861  0.3132  1157.2249  0.194783 -367.152277 -367.143720 -367.142776 -367.185181  34.049 -2064.938219 -2079.121805 -2091.569701 -1916.222351
65200    gdb_65201              CC1(CC1)C1CC2OC12       3.34537    1.201800    1.129320   1.6899   81.81 -0.2437  0.0824  0.3260  1188.1999  0.182081 -387.037477 -387.028994 -387.028050 -387.070663  33.397 -2005.171124 -2018.512593 -2030.367493 -1863.369778
65201    gdb_65202              CC1(CC1)C1OC2CC12       3.05582    1.368700    1.142130   1.4716   81.50 -0.2331  0.0842  0.3173  1155.2860  0.182184 -387.032392 -387.023961 -387.023017 -387.065272  33.449 -2001.980241 -2015.354340 -2027.209240 -1859.986877
65202    gdb_65203              CC1(CN1)C1CC2CN12       3.02145    1.380660    1.223890   1.5246   81.30 -0.2244  0.0765  0.3009  1121.0293  0.183585 -383.197420 -383.189007 -383.188062 -383.230247  33.103 -1944.661686 -1958.046453 -1969.900726 -1802.274874
65203    gdb_65204              CC1(CN1)C1OC2CC12       3.10897    1.340110    1.243490   2.3254   78.16 -0.2264  0.0752  0.3016  1112.9347  0.170958 -403.075127 -403.066865 -403.065921 -403.107884  32.450 -1880.192667 -1892.783635 -1904.045539 -1744.499493
65204    gdb_65205              CC1(CO1)C1CC2CC12       3.01834    1.350850    1.207770   1.7996   81.14 -0.2448  0.0873  0.3322  1136.0578  0.182412 -387.042913 -387.034476 -387.033532 -387.075827  33.221 -2008.582263 -2021.952597 -2033.807497 -1866.610234
65205    gdb_65206              CC1(CO1)C1CC2CN12       3.04549    1.415350    1.245370   1.6127   77.51 -0.2309  0.0853  0.3162  1090.8057  0.170749 -403.081496 -403.073168 -403.072224 -403.114274  32.403 -1884.189271 -1896.738824 -1908.000728 -1748.509275
65206    gdb_65207              CC1(CO1)C1CC2NC12       3.38007    1.180420    1.137030   2.8800   78.48 -0.2305  0.0750  0.3055  1171.8833  0.170817 -403.079117 -403.070750 -403.069806 -403.112271  32.554 -1882.696427 -1895.221507 -1906.483411 -1747.252375
65207    gdb_65208              CC1(CO1)C1CC2OC12       3.11151    1.378700    1.206810   3.2836   74.20 -0.2471  0.0798  0.3269  1094.9284  0.157814 -422.962786 -422.954485 -422.953541 -422.995913  31.800 -1821.968616 -1833.646559 -1844.315467 -1693.245185
65208    gdb_65209              CC1(CO1)C1OC2CC12       3.13920    1.366100    1.269200   1.9865   74.28 -0.2367  0.0766  0.3133  1083.2121  0.158099 -422.959935 -422.951726 -422.950782 -422.992714  31.777 -1820.179588 -1831.915262 -1842.584170 -1691.237784
65209    gdb_65210              OC1(CC1)C1CC2CC12       3.42618    1.195190    1.118700   1.4524   82.02 -0.2401  0.0796  0.3197  1193.9689  0.182825 -387.040690 -387.032316 -387.031372 -387.073562  33.653 -2007.187310 -2020.597178 -2032.452078 -1865.188926
65210    gdb_65211              OC1(CC1)C1CC2CN12       3.41778    1.234120    1.161920   0.2881   78.45 -0.2271  0.0743  0.3014  1150.5811  0.171309 -403.077718 -403.069478 -403.068534 -403.110606  32.740 -1881.818542 -1894.423316 -1905.685220 -1746.207572
65211    gdb_65212              OC1(CC1)C1CC2NC12       3.45027    1.244400    1.200130   3.4765   78.91 -0.2220  0.0694  0.2914  1131.3124  0.171745 -403.085225 -403.077285 -403.076341 -403.117542  32.274 -1886.529252 -1899.322278 -1910.584182 -1750.559975
65212    gdb_65213              OC1(CC1)C1CC2OC12       3.14415    1.358480    1.138680   1.6951   74.16 -0.2469  0.0745  0.3215  1111.0499  0.158325 -422.962630 -422.954417 -422.953473 -422.995471  32.291 -1821.870725 -1833.603888 -1844.272796 -1692.967826
65213    gdb_65214              OC1(CC1)C1CN2CC12       3.53252    1.181600    1.138030   2.9920   78.37 -0.2255  0.0599  0.2854  1170.3136  0.170558 -403.075080 -403.066396 -403.065452 -403.109141  33.132 -1880.163174 -1892.489333 -1903.751237 -1745.288272
65214    gdb_65215              OC1(CC1)C1OC2CC12       3.15519    1.346610    1.212920   2.1710   74.08 -0.2381  0.0614  0.2995  1094.5608  0.158395 -422.957558 -422.949376 -422.948432 -422.990282  32.312 -1818.687999 -1830.440615 -1841.109523 -1689.711682
65215    gdb_65216               CC1(CC1)C1CC=CC1       3.13933    1.178090    1.145530   0.0956   89.57 -0.2338  0.0318  0.2655  1228.3209  0.206739 -351.159259 -351.150432 -351.149488 -351.192636  34.958 -2217.923658 -2232.826997 -2245.867889 -2063.127228
65216    gdb_65217               CC1(CC1)C1CN=CO1       3.12698    1.339310    1.122820   1.7781   78.14 -0.2475  0.0238  0.2713  1148.0608  0.171858 -403.154872 -403.146406 -403.145462 -403.188274  32.213 -1930.233372 -1942.696328 -1953.958232 -1794.944941
65217    gdb_65218               CC1(CN1)C1CN=CO1       3.48005    1.193710    1.155890   2.2956   74.68 -0.2454  0.0242  0.2696  1143.1634  0.160632 -419.196540 -419.188184 -419.187240 -419.230026  31.323 -1807.776245 -1819.419047 -1830.087955 -1678.917900
65218    gdb_65219               CC1(CO1)C1CC=CC1       3.20360    1.241180    1.027190   1.6633   82.56 -0.2356  0.0292  0.2648  1227.5191  0.182725 -387.086627 -387.078019 -387.077075 -387.119914  33.382 -2036.013191 -2049.276222 -2061.131122 -1894.275223
65219    gdb_65220               CC1(CO1)C1CN=CO1       3.51877    1.198330    1.157580   1.9587   71.10 -0.2515  0.0187  0.2702  1123.4972  0.147662 -439.078986 -439.070651 -439.069707 -439.112645  30.686 -1746.280991 -1757.048418 -1767.124330 -1624.268768
65220    gdb_65221               OC1(CC1)C1CC=CC1       3.46177    1.117090    1.060540   1.4513   83.20 -0.2285  0.0370  0.2654  1243.1580  0.182391 -387.083977 -387.075038 -387.074094 -387.117885  34.298 -2034.350293 -2047.405617 -2059.260517 -1893.002008
65221    gdb_65222               OC1(CC1)C1CN=CO1       3.20278    1.348030    1.134330   0.6842   70.97 -0.2500  0.0176  0.2676  1099.4937  0.148029 -439.078377 -439.070154 -439.069210 -439.111601  31.127 -1745.898838 -1756.736546 -1766.812458 -1623.613649
65222    gdb_65223               CC1(CC1)C1CCC1=O       2.57653    1.405180    1.058640   2.5961   82.55 -0.2399 -0.0201  0.2198  1209.0813  0.181153 -387.092288 -387.083136 -387.082192 -387.126444  34.816 -2039.565520 -2052.487185 -2064.342085 -1898.372857
65223    gdb_65224               CC1(CC1)C1CNC1=O       2.61756    1.432920    1.100310   3.4637   79.11 -0.2475  0.0344  0.2820  1162.2022  0.170927 -403.162636 -403.153656 -403.152712 -403.196408  33.882 -1935.105352 -1947.245768 -1958.507672 -1800.049100
65224    gdb_65225               CC1(CC1)C1COC1=N       2.65649    1.417230    1.096260   2.3994   79.44 -0.2634  0.0256  0.2889  1166.4550  0.171007 -403.138419 -403.129677 -403.128733 -403.171912  33.322 -1919.908966 -1932.198730 -1943.460634 -1784.677639
65225    gdb_65226               CC1(CC1)C1COC1=O       2.68520    1.419070    1.101050   3.9235   74.47 -0.2731  0.0081  0.2812  1145.6689  0.158992 -423.043144 -423.034542 -423.033598 -423.076623  32.302 -1872.393985 -1883.883047 -1894.551955 -1743.891437
65226    gdb_65227               CC1(CC1)C1NCC1=O       2.73515    1.248990    1.106690   2.4873   79.89 -0.2406 -0.0244  0.2162  1203.5310  0.169913 -403.130157 -403.121140 -403.120196 -403.164155  34.067 -1914.724487 -1926.841686 -1938.103590 -1779.810052
65227    gdb_65228               CC1(CC1)C1OCC1=O       2.75199    1.272320    1.128340   1.0617   76.24 -0.2504 -0.0317  0.2187  1172.3133  0.157309 -423.010747 -423.001842 -423.000898 -423.044732  33.118 -1852.064576 -1863.363503 -1874.032411 -1723.879547
65228    gdb_65229               CC1(CC1)N2CCC2=O       2.64058    1.335460    1.130970   3.4514   80.80 -0.2363  0.0374  0.2737  1184.9832  0.170532 -403.162775 -403.153767 -403.152823 -403.197158  33.615 -1935.192575 -1947.315422 -1958.577326 -1800.519731
65229    gdb_65230               CC1(CN1)C1CCC1=O       2.75751    1.223860    1.087190   1.8466   79.39 -0.2380 -0.0187  0.2193  1214.7328  0.170083 -403.132970 -403.123963 -403.123019 -403.167288  33.855 -1916.489670 -1928.613143 -1939.875048 -1781.776037
65230    gdb_65231               CC1(CN1)C1CNC1=O       2.82782    1.246300    1.110450   2.9026   75.91 -0.2458  0.0344  0.2802  1172.8082  0.159721 -419.203089 -419.194215 -419.193271 -419.237167  32.973 -1811.885802 -1823.203554 -1833.872462 -1683.398942
65231    gdb_65232               CC1(CN1)C1COC1=N       2.87414    1.234300    1.109060   2.0736   76.20 -0.2506  0.0250  0.2756  1176.5107  0.159764 -419.179035 -419.170375 -419.169431 -419.212946  32.438 -1796.791700 -1808.243740 -1818.912648 -1668.200046
65232    gdb_65233               CC1(CN1)C1COC1=O       2.90533    1.231270    1.110270   3.4386   71.29 -0.2579  0.0076  0.2655  1157.7757  0.147777 -439.083650 -439.075152 -439.074207 -439.117474  31.399 -1749.207693 -1759.872836 -1769.948120 -1627.299009
65233    gdb_65234               CC1(CN1)C1NCC1=O       2.77800    1.247000    1.105370   1.4691   76.18 -0.2415 -0.0262  0.2152  1183.7373  0.158784 -419.172368 -419.163515 -419.162571 -419.206328  33.088 -1792.608098 -1803.939028 -1814.607936 -1664.047191
65234    gdb_65235               CC1(CN1)C1OCC1=O       2.57523    1.507250    1.172080   1.9389   72.20 -0.2416 -0.0267  0.2149  1096.1817  0.146263 -439.053468 -439.044830 -439.043885 -439.087004  32.064 -1730.268216 -1740.845508 -1750.920792 -1608.178810
65235    gdb_65236               CC1(CO1)C1CCC1=O       2.78171    1.220540    1.087530   1.3326   75.67 -0.2434 -0.0250  0.2183  1197.1730  0.157099 -423.016447 -423.007457 -423.006513 -423.050969  33.233 -1855.641377 -1866.886966 -1877.555874 -1727.793321
65236    gdb_65237               CC1(CO1)C1CNC1=O       2.86160    1.243540    1.112080   2.1966   72.24 -0.2507  0.0283  0.2791  1154.2339  0.146782 -439.086623 -439.077788 -439.076843 -439.120787  32.335 -1751.073277 -1761.526950 -1771.602234 -1629.377947
65237    gdb_65238               CC1(CO1)C1COC1=N       2.90572    1.233110    1.111660   0.7706   72.51 -0.2664  0.0187  0.2852  1157.3980  0.146832 -439.062212 -439.053598 -439.052653 -439.096173  31.795 -1735.755155 -1746.347507 -1756.422791 -1613.932440
65238    gdb_65239               CC1(CO1)C1COC1=O       2.93901    1.228640    1.111720   2.2075   67.69 -0.2730  0.0012  0.2742  1139.3909  0.134829 -458.966470 -458.958015 -458.957071 -459.000343  30.761 -1687.947127 -1697.750700 -1707.233616 -1572.806755
65239    gdb_65240               CC1(CO1)C1NCC1=O       2.58849    1.486210    1.151400   3.5205   72.27 -0.2454 -0.0274  0.2179  1108.5177  0.145841 -439.055616 -439.046826 -439.045882 -439.089592  32.415 -1731.616106 -1742.098016 -1752.173928 -1609.802803
65240    gdb_65241               CC1(CO1)C1OCC1=O       2.60134    1.532180    1.179830   1.9917   68.52 -0.2573 -0.0339  0.2234  1073.6570  0.133334 -458.936514 -458.927928 -458.926984 -458.970087  31.404 -1669.149467 -1678.870837 -1688.353753 -1553.820843
65241    gdb_65242               OC1(CC1)C1CCC1=O       2.62743    1.420950    1.069510   1.8525   75.38 -0.2408 -0.0220  0.2188  1158.8511  0.156866 -423.014193 -423.005045 -423.004101 -423.048537  34.047 -1854.226972 -1865.373414 -1876.042322 -1726.267219
65242    gdb_65243               OC1(CC1)C1CNC1=O       2.65675    1.459650    1.112760   2.7986   71.93 -0.2430  0.0333  0.2762  1109.9461  0.146550 -439.084916 -439.075923 -439.074979 -439.118959  33.161 -1750.002119 -1760.356645 -1770.432557 -1628.230860
65243    gdb_65244               OC1(CC1)C1COC1=N       2.69763    1.443060    1.108210   2.0277   72.22 -0.2469  0.0244  0.2712  1114.6315  0.146629 -439.060686 -439.051919 -439.050974 -439.094477  32.608 -1734.797576 -1745.293919 -1755.369204 -1612.868185
65244    gdb_65245               OC1(CC1)C1COC1=O       2.72605    1.443790    1.113330   3.5650   67.35 -0.2544  0.0065  0.2609  1093.9447  0.134570 -458.965066 -458.956431 -458.955487 -458.998876  31.594 -1687.066104 -1696.756726 -1706.239642 -1571.886200
65245    gdb_65246               OC1(CC1)C1NCC1=O       2.84003    1.300970    1.115100   3.6920   73.12 -0.2361 -0.0289  0.2072  1148.4276  0.146580 -439.057545 -439.049019 -439.048075 -439.091042  32.451 -1732.826570 -1743.474143 -1753.550055 -1610.712692
65246    gdb_65247               OC1(CC1)C1OCC1=O       2.89379    1.316280    1.139710   0.9807   69.33 -0.2574 -0.0362  0.2212  1118.4736  0.133686 -458.934276 -458.925727 -458.924783 -458.967974  31.767 -1667.745102 -1677.489689 -1686.972605 -1552.494917
65247    gdb_65248               CC1(CC1)C1CCC=C1       3.08187    1.219340    1.015040   0.2988   90.82 -0.2354  0.0263  0.2618  1282.0139  0.206587 -351.159580 -351.150666 -351.149722 -351.193228  35.102 -2218.125088 -2232.973834 -2246.014726 -2063.498713
65248    gdb_65249               CC1(CC1)C1COC=N1       3.15046    1.306290    1.092630   1.4177   78.70 -0.2480  0.0202  0.2682  1165.6583  0.171950 -403.153074 -403.144619 -403.143675 -403.186426  32.174 -1929.105111 -1941.574969 -1952.836873 -1793.785305
65249    gdb_65250               CC1(CC1)C1OCC=C1       3.37270    1.167930    1.130000   1.3997   84.35 -0.2313  0.0169  0.2482  1208.8420  0.182213 -387.083292 -387.074475 -387.073531 -387.117003  33.671 -2033.920449 -2047.052330 -2058.907230 -1892.448545
65250    gdb_65251               CC1(CN1)C1COC=N1       3.47615    1.180320    1.134340   1.4026   75.06 -0.2428  0.0212  0.2640  1153.9639  0.160798 -419.194864 -419.186504 -419.185560 -419.228445  31.262 -1806.724540 -1818.364832 -1829.033740 -1677.925808
65251    gdb_65252               CC1(CN1)C1OCC=C1       3.03310    1.396670    1.176150   1.8704   80.11 -0.2264  0.0205  0.2469  1127.2782  0.171379 -403.123519 -403.115039 -403.114095 -403.156700  32.545 -1910.559082 -1923.013253 -1934.275157 -1775.131972
65252    gdb_65253               CC1(CO1)C1CCC=C1       3.28282    1.152070    1.122850   1.7596   83.10 -0.2391  0.0207  0.2597  1210.2825  0.182685 -387.086449 -387.077688 -387.076744 -387.120239  33.463 -2035.901495 -2049.068516 -2060.923416 -1894.479164
65253    gdb_65254               CC1(CO1)C1COC=N1       3.21638    1.356500    1.107590   2.1597   71.60 -0.2502  0.0197  0.2699  1115.2785  0.148015 -439.078251 -439.070049 -439.069105 -439.111479  30.517 -1745.819772 -1756.670657 -1766.746569 -1623.537093
65254    gdb_65255               CC1(CO1)C1OCC=C1       3.07482    1.412800    1.188220   1.4659   76.30 -0.2332  0.0146  0.2478  1104.0270  0.158457 -423.007728 -422.999271 -422.998327 -423.041068  31.890 -1850.170126 -1861.750177 -1872.419085 -1721.580354
65255    gdb_65256               OC1(CC1)C1CCC=C1       2.91990    1.325130    1.130850   1.1628   82.79 -0.2350  0.0240  0.2590  1170.1089  0.182544 -387.082285 -387.073385 -387.072440 -387.116103  34.223 -2033.288547 -2046.368345 -2058.222617 -1891.883787
65256    gdb_65257               OC1(CC1)C1COC=N1       3.64555    1.191200    1.137680   0.9187   72.00 -0.2516  0.0155  0.2671  1131.2454  0.148489 -439.080977 -439.072875 -439.071931 -439.114032  30.798 -1747.530361 -1758.443998 -1768.519910 -1625.139123
65257    gdb_65258               OC1(CC1)C1OCC=C1       3.58405    1.190510    1.129690   1.5740   77.28 -0.2378  0.0143  0.2521  1163.6463  0.158882 -423.009410 -423.001069 -423.000125 -423.042515  32.218 -1851.225596 -1862.878438 -1873.547346 -1722.488360
65258    gdb_65259                CC1(CC1)C2CCCC2       3.09743    1.023810    0.992860   0.0977   92.01 -0.2574  0.0795  0.3369  1394.5933  0.230481 -352.366208 -352.356670 -352.355726 -352.401254  36.728 -2347.443398 -2363.677683 -2377.904567 -2180.323319
65259    gdb_65260                CC1(CC1)C1CCCO1       3.04009    1.243030    1.026050   1.5624   85.32 -0.2394  0.0837  0.3231  1271.9239  0.206618 -388.292614 -388.283509 -388.282565 -388.326783  35.011 -2164.929268 -2179.657532 -2192.698424 -2010.373801
65260    gdb_65261                CC1(CC1)C1CCOC1       3.23686    1.035700    1.007530   1.6902   85.00 -0.2382  0.0766  0.3148  1333.9993  0.206571 -388.285091 -388.275796 -388.274851 -388.320332  35.045 -2160.208518 -2174.817555 -2187.857819 -2006.325741
65261    gdb_65262                CC1(CC1)C1COCO1       3.12693    1.261840    1.047130   1.2393   77.68 -0.2520  0.0853  0.3373  1212.2169  0.182860 -424.214325 -424.205489 -424.204545 -424.248175  33.295 -1979.468983 -1992.588314 -2004.443214 -1837.828279
65262    gdb_65263                CC1(CC1)C2OCCO2       3.35062    1.149240    1.110620   1.0159   78.88 -0.2516  0.0873  0.3390  1226.6911  0.182516 -424.218880 -424.209867 -424.208923 -424.253249  33.465 -1982.327286 -1995.335548 -2007.190448 -1841.012260
65263    gdb_65264                CC1(CN1)C1CCCO1       3.25484    1.127290    1.095830   1.3795   81.70 -0.2391  0.0737  0.3128  1249.5998  0.195597 -404.333493 -404.324575 -404.323631 -404.367567  34.023 -2041.977037 -2055.933465 -2068.381361 -1893.739331
65264    gdb_65265                CC1(CN1)C1COCO1       3.35200    1.169260    1.150100   0.8223   74.36 -0.2448  0.0754  0.3202  1173.0575  0.171730 -440.256753 -440.248065 -440.247121 -440.290646  32.317 -1857.488763 -1869.811785 -1881.073689 -1722.252416
65265    gdb_65266                CC1(CN1)C1OCCO1       2.82659    1.478620    1.252380   1.3299   73.99 -0.2356  0.0764  0.3120  1089.6932  0.171692 -440.259313 -440.250590 -440.249645 -440.293172  32.368 -1859.095186 -1871.396245 -1882.657522 -1723.837504
65266    gdb_65267                CC1(CO1)C1CCCC1       3.05672    1.165210    1.000160   1.6727   84.63 -0.2585  0.0812  0.3396  1304.9516  0.206680 -388.293771 -388.284653 -388.283709 -388.328062  34.957 -2165.655296 -2180.375402 -2193.416294 -2011.176385
65267    gdb_65268                CC1(CO1)C1CCCO1       3.27917    1.134540    1.107250   1.4602   77.95 -0.2480  0.0758  0.3238  1223.9315  0.182576 -424.216918 -424.208002 -424.207058 -424.251156  33.422 -1981.096114 -1994.165244 -2006.020144 -1839.698883
65268    gdb_65269                CC1(CO1)C1CCOC1       3.30371    1.082850    1.044320   1.0286   77.39 -0.2520  0.0705  0.3225  1254.6038  0.182808 -424.210577 -424.201658 -424.200714 -424.245288  33.275 -1977.117079 -1990.184327 -2002.039227 -1836.016660
65269    gdb_65270                CC1(CO1)C1COCO1       3.38412    1.177100    1.158280   0.9883   70.72 -0.2575  0.0827  0.3402  1149.7861  0.158865 -460.139674 -460.131071 -460.130127 -460.173486  31.633 -1796.291576 -1807.779383 -1818.448291 -1667.741964
65270    gdb_65271                CC1(CO1)C1OCCO1       2.84892    1.513780    1.276890   0.2888   70.18 -0.2475  0.0894  0.3369  1060.2141  0.158823 -460.142761 -460.134107 -460.133163 -460.176693  31.687 -1798.228696 -1809.684500 -1820.353408 -1669.754386
65271    gdb_65272              C1CCC(C1)C2(CC2)O       3.27539    1.046900    0.998010   1.3020   85.07 -0.2511  0.0711  0.3222  1339.0750  0.206797 -388.293467 -388.284295 -388.283351 -388.327988  35.533 -2165.464533 -2180.150754 -2193.191646 -2011.129949
65272    gdb_65273                OC1(CC1)C1CCCO1       2.95744    1.294420    1.111920   1.1630   77.89 -0.2426  0.0772  0.3198  1183.1698  0.183001 -424.216824 -424.208064 -424.207120 -424.250521  33.817 -1981.037128 -1994.204149 -2006.059049 -1839.300415
65273    gdb_65274                OC1(CC1)C1CCOC1       3.39415    1.105510    1.051740   2.6466   77.74 -0.2344  0.0590  0.2933  1245.9543  0.182740 -424.209518 -424.200402 -424.199458 -424.244292  34.070 -1976.452547 -1989.396175 -2001.251075 -1835.391661
65274    gdb_65275                OC1(CC1)C1COCO1       3.20553    1.270790    1.060380   1.0497   70.51 -0.2510  0.0691  0.3202  1161.4147  0.159077 -460.138599 -460.130018 -460.129074 -460.172270  32.195 -1795.617004 -1807.118616 -1817.787524 -1666.978914
65275    gdb_65276                C1CC1(C2OCCO2)O       3.46547    1.214760    1.168180   1.6277   71.71 -0.2409  0.0788  0.3196  1144.3465  0.159205 -460.143368 -460.134941 -460.133996 -460.176720  32.014 -1798.609594 -1810.207843 -1820.876123 -1669.771329
65276    gdb_65277               CC1(CC1)N=C2CCO2       4.10461    0.988150    0.863970   1.9000   85.42 -0.2239  0.0311  0.2550  1394.6933  0.170315 -403.132089 -403.123193 -403.122249 -403.166349  33.540 -1915.936834 -1928.129962 -1939.391866 -1781.186807
65277    gdb_65278                CC1(CC1)N=CNC=O       3.88717    0.752400    0.707610   1.9065   84.43 -0.2392 -0.0223  0.2169  1643.0047  0.158065 -419.226065 -419.216601 -419.215657 -419.261019  34.500 -1826.303449 -1837.250971 -1847.919879 -1698.366286
65278    gdb_65279                CC1(CC1)N=COC=O       4.22544    0.743820    0.715400   3.8785   77.58 -0.2539 -0.0290  0.2249  1610.4137  0.144920 -439.092988 -439.083500 -439.082556 -439.128242  33.697 -1755.067372 -1765.111281 -1775.187193 -1634.056026
65279    gdb_65280               CC1(CC11CCC1)C#C       2.62173    1.308580    1.063040   0.8577   89.92 -0.2323  0.0529  0.2852  1234.9212  0.180646 -349.903796 -349.894311 -349.893366 -349.937902  36.341 -2057.960946 -2070.674278 -2082.528551 -1916.992932
65280    gdb_65281               CC1(CC11CCC1)C#N       2.64485    1.312720    1.068880   4.2798   84.28 -0.2685  0.0346  0.3031  1208.3739  0.170488 -366.012779 -366.003640 -366.002695 -366.046792  34.165 -1977.744588 -1989.785858 -2001.047135 -1843.095589
65281    gdb_65282               CC1(CC11CCO1)C#C       2.59928    1.382420    1.122520   2.2332   83.05 -0.2223  0.0530  0.2753  1166.9470  0.156736 -385.823180 -385.813971 -385.813027 -385.857018  34.719 -1871.040448 -1882.149240 -1892.818148 -1743.019199
65282    gdb_65283               CC1(CC11CCO1)C#N       2.61242    1.391670    1.135130   5.6276   77.48 -0.2455  0.0340  0.2794  1138.1474  0.146556 -401.931594 -401.922745 -401.921801 -401.965254  32.558 -1790.467037 -1800.912552 -1810.988464 -1668.711466
65283    gdb_65284               CC1(CC11COC1)C#C       2.59827    1.330070    1.090120   1.7359   82.25 -0.2419  0.0449  0.2868  1180.0081  0.157046 -385.820287 -385.811135 -385.810191 -385.854018  34.422 -1869.225064 -1880.369624 -1891.038532 -1741.136672
65284    gdb_65285               CC1(CC11COC1)C#N       2.62020    1.334570    1.097190   3.9672   76.76 -0.2585  0.0256  0.2841  1153.6003  0.146846 -401.927745 -401.918940 -401.917996 -401.961357  32.275 -1788.051755 -1798.524880 -1808.600792 -1666.266063
65285    gdb_65286               CC1(NC11CCC1)C#C       2.57060    1.358870    1.104810   1.2091   86.58 -0.2317  0.0360  0.2677  1193.7792  0.169296 -365.950080 -365.940810 -365.939866 -365.983839  35.507 -1938.400401 -1950.359468 -1961.621372 -1803.592015
65286    gdb_65287               CC1(NC11CCC1)C#N       2.57579    1.372270    1.115180   3.1721   81.01 -0.2598  0.0160  0.2758  1165.3601  0.158997 -382.057145 -382.048213 -382.047269 -382.090790  33.406 -1856.980481 -1868.262465 -1878.931373 -1728.477933
65287    gdb_65288               CC1(NC11COC1)C#C       2.68751    1.333800    1.078090   1.5374   78.97 -0.2416  0.0270  0.2686  1165.0571  0.145426 -401.865404 -401.856349 -401.855405 -401.899100  33.705 -1748.932216 -1759.248464 -1769.324376 -1627.199235
65288    gdb_65289               CC1(NC11COC1)C#N       2.70491    1.340170    1.085190   2.3859   73.60 -0.2628  0.0058  0.2686  1138.7893  0.135079 -417.970853 -417.962131 -417.961187 -418.004436  31.640 -1666.498242 -1676.134270 -1685.617186 -1551.071726
65289    gdb_65290               CC1(OC11CCC1)C#C       2.65918    1.346850    1.090670   1.7895   82.50 -0.2543  0.0256  0.2799  1186.5820  0.156332 -385.834198 -385.825013 -385.824069 -385.867909  34.873 -1877.954342 -1889.078194 -1899.747102 -1749.853400
65290    gdb_65291               CC1(OC11CCC1)C#N       2.67254    1.355280    1.097050   4.1053   77.07 -0.2854  0.0050  0.2904  1160.3176  0.145983 -401.939923 -401.931062 -401.930118 -401.973531  32.829 -1795.693560 -1806.131544 -1816.207456 -1673.905358
65291    gdb_65292               CC1(OC11COC1)C#C       2.79324    1.317460    1.063260   1.7790   75.03 -0.2548  0.0156  0.2704  1159.0710  0.132490 -421.748331 -421.739366 -421.738422 -421.781984  33.059 -1687.738794 -1697.222965 -1706.705881 -1572.716394
65292    gdb_65293               CC1(OC11COC1)C#N       2.81769    1.320500    1.067460   3.2430   69.77 -0.2707 -0.0062  0.2645  1134.2945  0.122130 -437.852299 -437.843665 -437.842721 -437.885820  31.028 -1604.375478 -1613.178174 -1622.068094 -1495.647621
65293    gdb_65294               NC1(CC11CCC1)C#N       2.54061    1.370820    1.137770   3.1775   81.02 -0.2663  0.0293  0.2957  1154.4523  0.159791 -382.057317 -382.048469 -382.047525 -382.090861  33.596 -1857.088413 -1868.423108 -1879.092016 -1728.522486
65294    gdb_65295               NC1(CC11CCN1)C#N       2.52307    1.432980    1.172260   3.1856   77.72 -0.2246  0.0232  0.2478  1113.3027  0.148501 -398.097406 -398.088749 -398.087805 -398.130556  32.905 -1733.640450 -1744.205819 -1754.281731 -1611.204659
65295    gdb_65296               NC1(CC11CCO1)C#N       2.65900    1.393360    1.144860   4.6287   74.22 -0.2427  0.0253  0.2679  1112.6225  0.135843 -417.976325 -417.967720 -417.966776 -418.009665  32.006 -1669.931971 -1679.641418 -1689.124334 -1554.352971
65296    gdb_65297               NC1(CC11COC1)C#N       2.67187    1.335570    1.108030   3.2049   73.58 -0.2562  0.0184  0.2746  1127.5802  0.136098 -417.972547 -417.963961 -417.963017 -418.005919  31.739 -1667.561242 -1677.282611 -1686.765527 -1552.002322
65297    gdb_65298               OC1(CC11CCC1)C#C       2.57753    1.359370    1.136950   0.9756   83.01 -0.2359  0.0347  0.2706  1161.3527  0.156947 -385.825999 -385.816869 -385.815925 -385.859674  35.091 -1872.809396 -1883.967761 -1894.636669 -1744.685863
65298    gdb_65299               OC1(CC11CCC1)C#N       2.58380    1.371500    1.147580   3.6458   77.45 -0.2711  0.0155  0.2865  1133.0582  0.146750 -401.932873 -401.924135 -401.923191 -401.966347  32.921 -1791.269621 -1801.784789 -1811.860701 -1669.397333
65299    gdb_65300               OC1(CC11CCN1)C#N       2.57038    1.429080    1.178030   3.3426   74.16 -0.2300  0.0093  0.2393  1094.0902  0.135483 -417.972664 -417.964114 -417.963170 -418.005787  32.199 -1667.634660 -1677.378620 -1686.861536 -1551.919491
65300    gdb_65301               OC1(CC11CCO1)C#C       2.69871    1.380130    1.140750   1.3914   76.18 -0.2262  0.0296  0.2558  1120.6216  0.132983 -421.745097 -421.736203 -421.735259 -421.778609  33.492 -1685.709430 -1695.238154 -1704.721070 -1570.598551
65301    gdb_65302               OC1(CC11CCO1)C#N       2.70434    1.392610    1.153640   4.8471   70.72 -0.2498  0.0098  0.2596  1091.7516  0.122770 -437.851314 -437.842821 -437.841876 -437.884589  31.333 -1603.757382 -1612.648557 -1621.537849 -1494.875158
65302    gdb_65303               OC1(CC11COC1)C#C       2.71131    1.324970    1.106100   2.8011   75.44 -0.2425  0.0243  0.2668  1134.9429  0.133294 -421.741815 -421.732964 -421.732019 -421.775303  33.185 -1683.649945 -1693.205652 -1702.687941 -1568.524006
65303    gdb_65304               OC1(CC11COC1)C#N       2.72836    1.330940    1.112620   3.8889   70.06 -0.2586  0.0038  0.2624  1108.8444  0.123025 -437.847127 -437.838646 -437.837702 -437.880459  31.063 -1601.130002 -1610.028707 -1618.918627 -1492.283545
65304    gdb_65305               CC1(CC11CCC1)C=O       2.95948    1.153850    1.019550   3.2566   84.70 -0.2423 -0.0139  0.2284  1269.0516  0.181049 -387.086052 -387.076724 -387.075780 -387.120186  34.936 -2035.652374 -2048.463597 -2060.318497 -1894.445906
65305    gdb_65306               CC1(CC11CCO1)C=O       2.86328    1.231170    1.091960   3.9827   77.47 -0.2335 -0.0133  0.2202  1189.8301  0.157029 -423.007251 -422.998115 -422.997170 -423.041362  33.421 -1849.870804 -1861.024777 -1871.693057 -1721.764842
65306    gdb_65307               CC1(CC11COC1)C=O       2.92544    1.164380    1.041570   2.4968   77.03 -0.2502 -0.0246  0.2256  1215.9385  0.157255 -423.001631 -422.992558 -422.991614 -423.035632  33.115 -1846.344204 -1857.537709 -1868.206617 -1718.169215
65307    gdb_65308               CC1(NC11CCC1)C=O       2.82896    1.202470    1.067730   2.7448   81.65 -0.2536 -0.0300  0.2236  1225.0123  0.169502 -403.130495 -403.121314 -403.120370 -403.164648  34.150 -1914.936585 -1926.950872 -1938.212776 -1780.119414
65308    gdb_65309               CC1(NC11COC1)C=O       2.52881    1.456730    1.111570   2.1984   73.40 -0.2523 -0.0446  0.2077  1125.4706  0.145791 -439.047957 -439.039031 -439.038087 -439.081731  32.298 -1726.810014 -1737.206583 -1747.282495 -1604.869955
65309    gdb_65310               CC1(OC11CCC1)C=O       2.88076    1.207460    1.063110   2.7469   77.14 -0.2535 -0.0362  0.2173  1212.4664  0.156511 -423.015057 -423.005879 -423.004934 -423.049297  33.667 -1854.769139 -1865.896756 -1876.565037 -1726.744126
65310    gdb_65311               CC1(OC11COC1)C=O       3.08961    1.172410    1.027890   1.1436   69.84 -0.2627 -0.0465  0.2162  1188.3834  0.132642 -458.928780 -458.919825 -458.918881 -458.962871  31.879 -1664.296313 -1673.786131 -1683.269047 -1549.292738
65311    gdb_65312               OC1(CC11CCC1)C=O       3.12121    1.149290    1.043320   2.6468   78.71 -0.2402 -0.0303  0.2099  1221.1914  0.157560 -423.012275 -423.003396 -423.002452 -423.046187  33.382 -1853.023409 -1864.338652 -1875.007560 -1724.792573
65312    gdb_65313               OC1(CC11CCO1)C=O       3.01317    1.228900    1.120570   2.6263   71.57 -0.2297 -0.0304  0.1993  1139.4931  0.133683 -458.933643 -458.925070 -458.924126 -458.967124  31.772 -1667.347889 -1677.077416 -1686.560332 -1551.961534
65313    gdb_65314               OC1(CC11COC1)C=O       3.07587    1.163840    1.072420   2.1905   71.07 -0.2500 -0.0412  0.2088  1165.0248  0.133778 -458.927552 -458.918960 -458.918016 -458.961138  31.557 -1663.525731 -1673.243336 -1682.726252 -1548.205265
65314    gdb_65315               CC1(CC1C#C)C1CC1       3.46797    0.971270    0.945770   0.9212   90.50 -0.2331  0.0511  0.2842  1365.3358  0.180729 -349.898518 -349.888994 -349.888050 -349.932796  36.752 -2054.648954 -2067.337813 -2079.192713 -1913.788871
65315    gdb_65316               CC1(CC1C#C)C1CO1       3.73109    1.029560    0.932960   1.9471   83.23 -0.2400  0.0459  0.2859  1299.9934  0.156792 -385.825035 -385.815770 -385.814826 -385.858881  34.939 -1872.204477 -1883.278128 -1893.947036 -1744.188248
65316    gdb_65317               CC1(CC1C#C)N1CC1       3.74236    1.043170    0.950740   1.5623   87.33 -0.2253  0.0499  0.2753  1304.3107  0.168692 -365.932461 -365.923134 -365.922190 -365.966254  35.866 -1927.344320 -1939.267619 -1950.529523 -1792.557270
65317    gdb_65318               CC1(CC1C#N)C1CC1       3.47595    0.977520    0.953150   4.4028   84.76 -0.2656  0.0322  0.2979  1332.1601  0.170612 -366.007330 -365.998201 -365.997257 -366.041389  34.527 -1974.325292 -1986.372837 -1997.634741 -1839.705158
65318    gdb_65319               CC1(CC1C#N)C1CN1       3.74454    1.011670    0.922580   3.9030   80.97 -0.2571  0.0242  0.2813  1301.5044  0.159266 -382.047828 -382.038820 -382.037876 -382.081725  33.582 -1851.133980 -1862.368273 -1873.037181 -1722.789564
65319    gdb_65320               CC1(CC1C#N)C1CO1       3.73849    1.037160    0.938960   4.4934   77.42 -0.2805  0.0261  0.3066  1267.1033  0.146626 -401.933350 -401.924473 -401.923528 -401.967013  32.746 -1791.568943 -1801.996888 -1812.072172 -1669.815254
65320    gdb_65321               CC1(CC1C#N)N1CC1       3.76115    1.047600    0.954280   4.9065   81.63 -0.2429  0.0304  0.2733  1273.9805  0.158486 -382.040819 -382.031850 -382.030905 -382.074570  33.686 -1846.735769 -1857.994536 -1868.662816 -1718.299737
65321    gdb_65322               CC1(NC1C#C)C1CC1       2.94722    1.078770    1.023860   2.0051   85.96 -0.2399  0.0378  0.2777  1288.5858  0.169292 -365.940661 -365.931233 -365.930289 -365.974922  35.862 -1932.489894 -1944.349814 -1955.611718 -1797.996518
65322    gdb_65323               CC1(NC1C#C)C1CN1       3.79870    1.021220    0.922700   0.6547   83.29 -0.2427  0.0262  0.2689  1309.2993  0.157889 -381.979895 -381.970670 -381.969726 -382.013692  34.922 -1808.505411 -1819.603535 -1830.272443 -1680.098244
65323    gdb_65324               CC1(NC1C#C)C1CO1       3.86410    1.041310    0.933250   2.1186   79.52 -0.2432  0.0340  0.2772  1278.1012  0.145483 -401.866560 -401.857430 -401.856486 -401.900341  34.004 -1749.657617 -1759.926802 -1770.002714 -1627.977974
65324    gdb_65325               CC1(NC1C#N)C1CC1       2.96834    1.084090    1.028410   5.1829   80.35 -0.2668  0.0169  0.2838  1258.9763  0.158940 -382.047765 -382.038685 -382.037741 -382.081923  33.789 -1851.094447 -1862.283560 -1872.952468 -1722.913811
65325    gdb_65326               CC1(NC1C#N)C1CN1       3.81498    1.025360    0.925580   4.0972   77.59 -0.2650  0.0061  0.2711  1279.3593  0.147556 -398.086111 -398.077242 -398.076298 -398.119744  32.853 -1726.552735 -1736.985073 -1747.060985 -1604.420031
65326    gdb_65327               CC1(NC1C#N)C1CO1       3.87409    1.048220    0.938070   5.0381   73.79 -0.2737  0.0127  0.2864  1246.3532  0.135185 -417.973172 -417.964407 -417.963463 -418.006778  31.906 -1667.953435 -1677.562480 -1687.045396 -1552.541352
65327    gdb_65328               CC1(OC1C#C)C1CC1       3.07312    1.075320    1.013200   1.9022   82.17 -0.2572  0.0223  0.2795  1278.2520  0.156287 -385.823825 -385.814398 -385.813454 -385.858519  35.213 -1871.445191 -1882.417186 -1893.086094 -1743.961090
65328    gdb_65329               CC1(OC1C#C)C1CN1       3.98437    1.045730    0.932560   1.9127   79.39 -0.2464  0.0121  0.2586  1277.5255  0.145448 -401.868001 -401.858867 -401.857922 -401.901771  34.039 -1750.561857 -1760.828532 -1770.903817 -1628.875312
65329    gdb_65330               CC1(OC1C#C)C1CO1       3.73050    1.075760    0.958580   2.2221   75.93 -0.2581  0.0155  0.2735  1246.0089  0.132532 -421.748125 -421.739090 -421.738146 -421.781895  33.314 -1687.609527 -1697.049772 -1706.532688 -1572.660546
65330    gdb_65331               CC1(OC1C#N)C1CC1       3.09168    1.081330    1.019470   4.3106   76.69 -0.2893 -0.0003  0.2890  1247.7940  0.145988 -401.928886 -401.919841 -401.918897 -401.963207  33.144 -1788.767743 -1799.090266 -1809.166178 -1667.426955
65331    gdb_65332               CC1(OC1C#N)C1CN1       3.99800    1.050070    0.936240   3.0445   73.83 -0.2623 -0.0107  0.2516  1247.6950  0.135036 -417.971910 -417.963115 -417.962170 -418.005541  32.019 -1667.161519 -1676.751739 -1686.234027 -1551.765124
65332    gdb_65333               CC1(OC1C#N)C1CO1       3.73759    1.083900    0.964960   4.2589   70.32 -0.2864 -0.0073  0.2790  1214.1527  0.122145 -437.852547 -437.843859 -437.842915 -437.886151  31.280 -1604.531100 -1613.299911 -1622.189831 -1495.855327
65333    gdb_65334               NC1(CC1C#N)C1CN1       3.94787    1.016030    0.931240   4.0475   77.67 -0.2469  0.0193  0.2663  1272.9573  0.148052 -398.090275 -398.081336 -398.080392 -398.124072  33.361 -1729.165683 -1739.554094 -1749.630006 -1607.135890
65334    gdb_65335               NC1(CC1C#N)C1CO1       3.85501    1.032920    0.944340   5.3318   74.16 -0.2593  0.0279  0.2873  1247.0016  0.135664 -417.976620 -417.967869 -417.966925 -418.010163  32.390 -1670.117086 -1679.734916 -1689.217832 -1554.665470
65335    gdb_65336               OC1(CC1C#C)C1CC1       3.55952    1.044940    0.981290   1.0168   83.76 -0.2380  0.0364  0.2744  1282.6968  0.156743 -385.827405 -385.818103 -385.817159 -385.861391  35.566 -1873.691673 -1884.742107 -1895.411015 -1745.763296
65336    gdb_65337               OC1(CC1C#C)C1CN1       3.60627    1.053110    0.986430   2.2249   79.91 -0.2346  0.0302  0.2649  1251.5674  0.145830 -401.868371 -401.859278 -401.858334 -401.902185  34.413 -1750.794036 -1761.086438 -1771.162350 -1629.135101
65337    gdb_65338               OC1(CC1C#C)C1CO1       4.02541    1.045720    0.963560   0.6670   76.19 -0.2487  0.0308  0.2795  1238.0934  0.132820 -421.749294 -421.740268 -421.739324 -421.783042  33.758 -1688.343085 -1697.788978 -1707.271894 -1573.380299
65338    gdb_65339               OC1(CC1C#N)C1CC1       3.65302    1.019600    0.966640   4.2054   78.17 -0.2670  0.0242  0.2912  1274.0734  0.146677 -401.934429 -401.925524 -401.924580 -401.968215  33.398 -1792.246025 -1802.656399 -1812.732311 -1670.569520
65339    gdb_65340               OC1(CC1C#N)C1CN1       3.71246    1.028310    0.972810   2.3101   74.47 -0.2537  0.0158  0.2695  1241.5892  0.135670 -417.974567 -417.965853 -417.964909 -418.008228  32.287 -1668.828810 -1678.469858 -1687.952774 -1553.451240
65340    gdb_65341               OC1(CC1C#N)C1CO1       3.94971    1.043050    0.960540   3.8234   70.46 -0.2792  0.0170  0.2962  1218.4178  0.122565 -437.855575 -437.846828 -437.845884 -437.889317  31.731 -1606.431198 -1615.162985 -1624.052905 -1497.842020
65341    gdb_65342               CC1(CC1C1CC1)C#C       3.00272    0.960440    0.929950   0.9474   90.86 -0.2316  0.0576  0.2892  1408.2059  0.180522 -349.898421 -349.888734 -349.887790 -349.933017  36.915 -2054.588085 -2067.174661 -2079.029561 -1913.927550
65342    gdb_65343               CC1(CC1C1CC1)C#N       3.01142    0.965330    0.937630   4.4284   85.19 -0.2641  0.0391  0.3032  1376.4374  0.170425 -366.007438 -365.998130 -365.997186 -366.041873  34.676 -1974.393063 -1986.328284 -1997.590188 -1840.008873
65343    gdb_65344               CC1(CC1C1CN1)C#N       3.82954    0.974900    0.899600   3.4881   81.01 -0.2573  0.0303  0.2877  1332.0640  0.159542 -382.045947 -382.036918 -382.035974 -382.079879  33.498 -1849.953635 -1861.174751 -1871.843659 -1721.631182
65344    gdb_65345               CC1(CC1C1CO1)C#C       3.98497    0.993700    0.914760   1.5595   83.27 -0.2392  0.0512  0.2903  1319.6959  0.156891 -385.822515 -385.813254 -385.812310 -385.856372  34.909 -1870.623154 -1881.699316 -1892.368224 -1742.613828
65345    gdb_65346               CC1(CC1C1CO1)C#N       3.97919    1.000800    0.919760   3.9818   77.53 -0.2785  0.0322  0.3107  1287.7576  0.146778 -401.931019 -401.922142 -401.921198 -401.964687  32.687 -1790.106219 -1800.534164 -1810.610076 -1668.355668
65346    gdb_65347               CC1(CC1N1CC1)C#C       3.17379    0.997170    0.967840   1.3050   88.06 -0.2319  0.0555  0.2874  1345.3050  0.168556 -365.934244 -365.924745 -365.923801 -365.968523  35.922 -1928.463169 -1940.278536 -1951.540440 -1793.981088
65347    gdb_65348               CC1(CC1N1CC1)C#N       3.18532    1.001690    0.974170   4.2114   82.47 -0.2538  0.0368  0.2906  1314.9563  0.158618 -382.042937 -382.033877 -382.032933 -382.076912  33.621 -1848.064833 -1859.266496 -1869.935404 -1719.769363
65348    gdb_65349               CC1(CN1C1CC1)C#C       3.01219    1.028490    0.992220   1.4406   87.74 -0.2305  0.0452  0.2756  1331.1590  0.168280 -365.931722 -365.922230 -365.921286 -365.966064  36.071 -1926.880591 -1938.700351 -1949.962255 -1792.438043
65349    gdb_65350               CC1(CN1C1CC1)C#N       3.01201    1.034720    0.999620   4.7557   82.11 -0.2527  0.0254  0.2781  1301.2953  0.158122 -382.039293 -382.030169 -382.029224 -382.073455  33.919 -1845.778190 -1856.939693 -1867.607974 -1717.600065
65350    gdb_65351               CC1(NC1C1CC1)C#C       3.14738    0.957780    0.917790   1.0336   87.63 -0.2322  0.0395  0.2717  1396.6159  0.169076 -365.942615 -365.933026 -365.932081 -365.977257  36.085 -1933.716047 -1945.474938 -1956.736214 -1799.461751
65351    gdb_65352               CC1(NC1C1CC1)C#N       3.14805    0.963220    0.923400   3.3618   82.13 -0.2612  0.0189  0.2801  1366.2996  0.158839 -382.049684 -382.040455 -382.039511 -382.084166  33.935 -1852.298636 -1863.394251 -1874.063159 -1724.321313
65352    gdb_65353               CC1(NC1C1CN1)C#C       4.04718    1.003020    0.911510   2.2652   83.55 -0.2356  0.0311  0.2666  1318.8758  0.158617 -381.985208 -381.976023 -381.975079 -382.018951  34.634 -1811.839366 -1822.962591 -1833.631499 -1683.398314
65353    gdb_65354               CC1(NC1C1CN1)C#N       4.03163    1.008170    0.915350   2.1701   77.99 -0.2532  0.0101  0.2633  1289.2938  0.148308 -398.091253 -398.082422 -398.081478 -398.124840  32.537 -1729.779387 -1740.235569 -1750.311481 -1607.617817
65354    gdb_65355               CC1(NC1C1CO1)C#C       3.23238    0.957350    0.915400   2.1033   79.88 -0.2416  0.0307  0.2723  1350.4694  0.145126 -401.863584 -401.854274 -401.853330 -401.898017  34.306 -1747.790150 -1757.946383 -1768.022295 -1626.519643
65355    gdb_65356               CC1(NC1C1CO1)C#N       3.23716    0.961890    0.919790   2.6375   74.46 -0.2695  0.0095  0.2791  1321.4029  0.134839 -417.969482 -417.960531 -417.959586 -418.003739  32.190 -1665.637927 -1675.130255 -1684.612544 -1550.634352
65356    gdb_65357               CC1(OC1C1CC1)C#C       3.32772    0.947530    0.899900   1.9387   83.77 -0.2519  0.0293  0.2812  1394.2811  0.156238 -385.824754 -385.815270 -385.814325 -385.859318  35.339 -1872.028147 -1882.964374 -1893.632654 -1744.462470
65357    gdb_65358               CC1(OC1C1CC1)C#N       3.33153    0.951370    0.903430   4.4921   78.37 -0.2827  0.0082  0.2909  1365.6429  0.145923 -401.930561 -401.921420 -401.920476 -401.964972  33.276 -1789.818820 -1800.081103 -1810.157015 -1668.534508
65358    gdb_65359               CC1(OC1C1CN1)C#C       4.20613    1.010900    0.916260   1.5557   79.47 -0.2479  0.0202  0.2681  1298.1101  0.145616 -401.865526 -401.856419 -401.855475 -401.899264  33.953 -1749.008773 -1759.292390 -1769.368302 -1627.302147
65359    gdb_65360               CC1(OC1C1CN1)C#N       4.19335    1.015350    0.919350   2.8258   74.01 -0.2637 -0.0014  0.2622  1269.4275  0.135254 -417.970215 -417.961451 -417.960507 -418.003790  31.914 -1666.097891 -1675.707564 -1685.190480 -1550.666355
65360    gdb_65361               CC1(OC1C1CO1)C#C       4.23766    1.024670    0.932280   1.8866   76.24 -0.2606  0.0210  0.2815  1266.7770  0.132608 -421.745004 -421.735975 -421.735030 -421.778798  33.258 -1685.651071 -1695.095082 -1704.577370 -1570.717150
65361    gdb_65362               CC1(OC1C1CO1)C#N       4.22226    1.031600    0.937130   3.8334   70.71 -0.2906 -0.0007  0.2900  1236.3065  0.122262 -437.850048 -437.841362 -437.840418 -437.883670  31.215 -1602.962955 -1611.733021 -1620.622941 -1494.298477
65362    gdb_65363               NC1(CC1C1CC1)C#N       3.15619    0.959140    0.934280   3.3605   82.11 -0.2616  0.0306  0.2923  1357.8593  0.159674 -382.053091 -382.044017 -382.043073 -382.087235  34.122 -1854.436560 -1865.629438 -1876.298346 -1726.247139
65363    gdb_65364               NC1(CC1C1CN1)C#N       3.23796    0.954150    0.924450   1.6244   78.60 -0.2453  0.0240  0.2694  1337.0799  0.148543 -398.092068 -398.083162 -398.082218 -398.126102  33.106 -1730.290807 -1740.699926 -1750.775838 -1608.409733
65364    gdb_65365               NC1(CC1C1CO1)C#N       3.30066    0.949560    0.920890   2.6701   74.55 -0.2666  0.0216  0.2883  1320.1247  0.135715 -417.973864 -417.965051 -417.964107 -418.007889  32.352 -1668.387671 -1677.966596 -1687.449512 -1553.238515
65365    gdb_65366               NC1(CC1N1CC1)C#N       3.32337    0.998930    0.977010   4.9444   79.06 -0.2378  0.0267  0.2645  1290.7290  0.147525 -398.082967 -398.074025 -398.073080 -398.116835  33.209 -1724.579847 -1734.966376 -1745.041661 -1602.594608
65366    gdb_65367               OC1(CC1C1CC1)C#C       3.27027    0.951030    0.929300   1.0546   84.18 -0.2363  0.0355  0.2718  1370.8086  0.156810 -385.821025 -385.811691 -385.810747 -385.855191  35.624 -1869.688166 -1880.718519 -1891.387427 -1741.872740
65367    gdb_65368               OC1(CC1C1CC1)C#N       3.26550    0.955990    0.935300   3.8027   78.63 -0.2688  0.0158  0.2846  1340.4398  0.146648 -401.927816 -401.918885 -401.917941 -401.961780  33.409 -1788.096308 -1798.490367 -1808.566279 -1666.531500
65368    gdb_65369               OC1(CC1C1CN1)C#C       3.36215    0.946620    0.922210   2.1894   80.53 -0.2332  0.0291  0.2623  1347.9067  0.145697 -401.860770 -401.851592 -401.850648 -401.894882  34.597 -1746.024340 -1756.263404 -1766.339316 -1624.552403
65369    gdb_65370               OC1(CC1C1CN1)C#N       3.35725    0.951090    0.927370   2.2268   75.10 -0.2492  0.0091  0.2584  1318.2213  0.135505 -417.966766 -417.957986 -417.957042 -418.000671  32.407 -1663.933612 -1673.533245 -1683.016161 -1548.709155
65370    gdb_65371               OC1(CC1C1CO1)C#C       3.41569    0.944120    0.921250   2.0458   76.49 -0.2464  0.0269  0.2733  1328.9127  0.132841 -421.743082 -421.733990 -421.733046 -421.777234  33.851 -1684.444999 -1693.849476 -1703.332392 -1569.735726
65371    gdb_65372               OC1(CC1C1CO1)C#N       4.31310    0.995470    0.928040   3.3990   70.68 -0.2816  0.0144  0.2960  1249.4048  0.122669 -437.849197 -437.840546 -437.839602 -437.882782  31.557 -1602.428945 -1611.220974 -1620.110894 -1493.741249
65372    gdb_65373               OC1(CC1N1CC1)C#C       3.50077    0.991470    0.974820   3.3352   81.05 -0.2253  0.0410  0.2663  1298.9890  0.145155 -401.855953 -401.847007 -401.846063 -401.889662  34.229 -1743.001629 -1753.386275 -1763.462187 -1621.276806
65373    gdb_65374               OC1(CC1N1CC1)C#N       3.52422    0.994450    0.977980   5.9245   75.56 -0.2546  0.0209  0.2756  1270.6251  0.134863 -417.962890 -417.954291 -417.953347 -417.996556  32.082 -1661.501387 -1671.214599 -1680.697515 -1546.126955
65374    gdb_65375               CC1(CC1C1CC1)C=O       3.16744    0.922800    0.898400   3.1760   85.57 -0.2429 -0.0119  0.2310  1423.9687  0.180825 -387.082379 -387.072800 -387.071856 -387.117294  35.475 -2033.347533 -2046.001252 -2057.856152 -1892.631150
65375    gdb_65376               CC1(CC1C1CO1)C=O       4.10356    0.955300    0.890030   3.5506   77.84 -0.2486 -0.0168  0.2318  1334.6901  0.157153 -423.005744 -422.996601 -422.995657 -423.039839  33.505 -1848.925148 -1860.074728 -1870.743636 -1720.809146
65376    gdb_65377               CC1(CC1N1CC1)C=O       2.86688    1.077400    0.978650   2.2657   82.40 -0.2433 -0.0205  0.2228  1310.3944  0.168755 -403.117287 -403.107849 -403.106905 -403.151844  34.555 -1906.648446 -1918.501463 -1929.763367 -1772.084788
65377    gdb_65378               CC1(CN1C1CC1)C=O       3.24722    0.972940    0.951870   3.0229   81.98 -0.2395 -0.0214  0.2181  1352.1766  0.168425 -403.116289 -403.106807 -403.105863 -403.151099  34.854 -1906.022192 -1917.847599 -1929.109503 -1771.617294
65378    gdb_65379               CC1(NC1C1CC1)C=O       2.91115    1.026460    0.924970   2.3867   82.30 -0.2499 -0.0319  0.2180  1361.5050  0.169502 -403.126561 -403.117101 -403.116157 -403.161396  34.575 -1912.467964 -1924.307177 -1935.569081 -1778.078754
65379    gdb_65380               CC1(NC1C1CN1)C=O       3.49130    1.081080    0.932050   1.0317   77.90 -0.2442 -0.0405  0.2037  1281.2975  0.159124 -419.168966 -419.159968 -419.159024 -419.202728  33.098 -1790.473312 -1801.713253 -1812.382161 -1661.788159
65380    gdb_65381               CC1(NC1C1CO1)C=O       3.42233    0.904360    0.896680   0.8964   75.11 -0.2619 -0.0353  0.2265  1366.2315  0.145333 -439.046203 -439.037027 -439.036083 -439.080897  32.880 -1725.709363 -1735.949055 -1746.024967 -1604.346613
65381    gdb_65382               CC1(OC1C1CC1)C=O       3.48234    0.893030    0.891890   2.9179   78.45 -0.2510 -0.0329  0.2180  1408.8088  0.156360 -423.007399 -422.997926 -422.996981 -423.042552  34.096 -1849.963675 -1860.906177 -1871.574458 -1722.511577
65382    gdb_65383               CC1(OC1C1CN1)C=O       4.32010    0.970200    0.895730   2.0584   73.95 -0.2552 -0.0415  0.2137  1311.7437  0.145776 -439.047425 -439.038373 -439.037429 -439.081519  32.723 -1726.476179 -1736.793682 -1746.869594 -1604.736923
65383    gdb_65384               CC1(OC1C1CO1)C=O       4.26066    0.991810    0.910570   3.1745   70.76 -0.2573 -0.0391  0.2182  1278.7485  0.132649 -458.926752 -458.917742 -458.916798 -458.960956  32.092 -1663.023724 -1672.479030 -1681.961946 -1548.091058
65384    gdb_65385               OC1(CC1C1CC1)C=O       3.37673    0.945220    0.900980   2.4153   79.85 -0.2416 -0.0289  0.2127  1373.1070  0.157373 -423.009352 -423.000296 -422.999352 -423.043720  33.910 -1851.189201 -1862.393374 -1873.062282 -1723.244508
65385    gdb_65386               OC1(CC1C1CN1)C=O       3.49616    0.932470    0.895790   2.3097   76.37 -0.2381 -0.0362  0.2019  1352.3248  0.146274 -439.048585 -439.039710 -439.038766 -439.082762  32.882 -1727.204090 -1737.632662 -1747.708574 -1605.516917
65386    gdb_65387               OC1(CC1C1CO1)C=O       3.57558    0.927270    0.892090   0.9500   72.01 -0.2532 -0.0386  0.2145  1334.7866  0.133443 -458.930777 -458.921992 -458.921047 -458.964946  32.132 -1665.549448 -1675.145943 -1684.628232 -1550.594819
65387    gdb_65388               OC1(CC1N1CC1)C=O       3.16891    1.053070    0.983910   3.6782   75.54 -0.2420 -0.0228  0.2192  1268.6402  0.145339 -439.042494 -439.033629 -439.032685 -439.076450  32.937 -1723.381932 -1733.816780 -1743.892692 -1601.556080
65388    gdb_65389               CC1(CC1C=O)C1CC1       3.18723    0.934870    0.900130   3.3885   85.46 -0.2404 -0.0156  0.2247  1409.2222  0.181033 -387.077111 -387.067687 -387.066743 -387.111819  35.426 -2030.041816 -2042.792799 -2054.647699 -1889.195538
65389    gdb_65390               CC1(CC1C=O)C1CO1       3.22750    1.008700    0.901860   4.2350   77.98 -0.2459 -0.0197  0.2262  1333.9255  0.156967 -423.003125 -422.993948 -422.993004 -423.037330  33.679 -1847.281702 -1858.409947 -1869.078855 -1719.234725
65390    gdb_65391               CC1(CC1C=O)N1CC1       3.27196    1.017570    0.918740   3.9156   82.07 -0.2334 -0.0178  0.2156  1338.0709  0.168910 -403.111112 -403.101887 -403.100943 -403.145227  34.587 -1902.773578 -1914.760255 -1926.022159 -1767.932561
65391    gdb_65392               CC1(CN1C=O)C1CC1       2.09710    1.546530    1.092840   3.8480   80.55 -0.2477  0.0094  0.2571  1184.3316  0.169596 -403.131442 -403.122220 -403.121276 -403.165441  34.378 -1915.530836 -1927.519395 -1938.781299 -1780.617028
65392    gdb_65393               CC1(CN1C=O)C1CN1       4.06899    0.928640    0.909610   3.0355   77.97 -0.2521 -0.0022  0.2500  1341.1766  0.158305 -419.170937 -419.161780 -419.160836 -419.205446  33.418 -1791.710132 -1802.850300 -1813.519208 -1663.493729
65393    gdb_65394               CC1(CN1C=O)C1CO1       3.00529    1.125400    1.033660   3.2074   73.72 -0.2535 -0.0024  0.2511  1218.6782  0.145632 -439.055091 -439.046082 -439.045138 -439.089232  32.534 -1731.286663 -1741.631149 -1751.707061 -1609.576900
65394    gdb_65395               CC1(NC1C=O)C1CC1       3.42445    0.916850    0.900750   3.4556   81.68 -0.2407 -0.0252  0.2155  1394.8146  0.169580 -403.119761 -403.110473 -403.109529 -403.154241  34.646 -1908.200903 -1920.148047 -1931.409951 -1773.588928
65395    gdb_65396               CC1(NC1C=O)C1CN1       3.28272    1.005900    0.901970   3.1851   77.76 -0.2494 -0.0314  0.2180  1334.8219  0.158047 -419.159306 -419.150148 -419.149204 -419.193516  33.740 -1784.411575 -1795.551115 -1806.220023 -1656.007546
65396    gdb_65397               CC1(NC1C=O)C1CO1       3.35415    1.021990    0.911940   3.9787   74.01 -0.2480 -0.0288  0.2192  1304.1422  0.145591 -439.045974 -439.036914 -439.035970 -439.080113  32.839 -1725.565664 -1735.878147 -1745.954059 -1603.854646
65397    gdb_65398               CC1(OC1C=O)C1CC1       3.31235    1.078190    1.000460   3.5509   76.87 -0.2554 -0.0403  0.2150  1261.8217  0.156612 -423.000577 -422.991378 -422.990434 -423.034884  33.801 -1845.682809 -1856.797248 -1867.466156 -1717.699838
65398    gdb_65399               CC1(OC1C=O)C1CN1       3.91573    1.066650    0.951650   1.8789   74.00 -0.2540 -0.0484  0.2056  1249.6771  0.145684 -439.044595 -439.035614 -439.034670 -439.078376  32.689 -1724.700329 -1735.062385 -1745.138297 -1602.764663
65399    gdb_65400               CC1(OC1C=O)C1CO1       3.77712    1.088460    0.971910   2.8279   70.54 -0.2592 -0.0452  0.2140  1220.8588  0.132703 -458.924968 -458.916071 -458.915127 -458.958781  31.992 -1661.904248 -1671.430462 -1680.913378 -1546.726226
65400    gdb_65401               OC1(CC1C=O)C1CC1       3.36666    0.964630    0.920330   4.3969   78.35 -0.2388 -0.0131  0.2257  1347.9488  0.157247 -423.005174 -422.996057 -422.995113 -423.039312  34.228 -1848.567468 -1859.733363 -1870.402271 -1720.478448
65401    gdb_65402               OC1(CC1C=O)C1CN1       3.39578    0.969410    0.925640   3.0361   74.72 -0.2422 -0.0211  0.2212  1316.8615  0.146064 -439.044843 -439.035824 -439.034880 -439.079048  33.249 -1724.855951 -1735.194162 -1745.270074 -1603.186349
65402    gdb_65403               OC1(CC1C=O)C1CO1       3.50369    0.998120    0.907450   5.0365   70.71 -0.2441 -0.0176  0.2265  1294.1961  0.133213 -458.926642 -458.917730 -458.916786 -458.960671  32.514 -1662.954698 -1672.471500 -1681.954416 -1547.912218
65403    gdb_65404                CC1(CC1CC#C)C#C       3.65430    0.844940    0.775970   0.5513   89.42 -0.2408  0.0426  0.2834  1510.1563  0.155552 -348.677243 -348.667204 -348.666260 -348.712261  37.457 -1916.139520 -1926.728106 -1937.397014 -1789.114755
65404    gdb_65405                CC1(CC1CC#C)C#N       3.67733    0.847520    0.778600   3.9022   83.63 -0.2711  0.0263  0.2974  1479.8454  0.145450 -364.785410 -364.775746 -364.774802 -364.820267  35.221 -1835.411114 -1845.345837 -1855.421749 -1714.662695
65405    gdb_65406                CC1(CC1CC#N)C#C       3.70660    0.842940    0.776530   3.6880   84.08 -0.2549  0.0251  0.2799  1478.7403  0.145365 -364.785442 -364.775793 -364.774849 -364.820298  35.300 -1835.431195 -1845.375330 -1855.451242 -1714.682148
65406    gdb_65407                CC1(CC1CC#N)C#N       3.73416    0.844900    0.778930   3.6689   78.35 -0.2991  0.0090  0.3082  1449.0521  0.135194 -380.892165 -380.882876 -380.881932 -380.926868  33.133 -1753.796666 -1763.077524 -1772.560440 -1639.328984
65407    gdb_65408                CC1(CN1CC#C)C#C       4.10556    0.977630    0.917210   1.3359   85.38 -0.2347  0.0282  0.2629  1309.0019  0.143587 -364.706274 -364.696492 -364.695548 -364.740593  36.528 -1785.752562 -1795.613238 -1805.689150 -1664.666543
65408    gdb_65409                CC1(CN1CC#C)C#N       4.06659    0.987070    0.922960   4.7867   79.54 -0.2580  0.0126  0.2705  1276.9243  0.133408 -380.813663 -380.804252 -380.803308 -380.847796  34.364 -1704.535955 -1713.740257 -1723.223173 -1589.710593
65409    gdb_65410                CC1(CN1CC#N)C#C       3.73007    0.885700    0.811950   4.5257   81.07 -0.2558  0.0123  0.2681  1416.2107  0.133199 -380.812651 -380.803175 -380.802231 -380.847314  34.411 -1703.900916 -1713.064429 -1722.547346 -1589.408133
65410    gdb_65411                CC1(CN1CC#N)C#N       4.03142    1.005630    0.935070   1.8050   74.34 -0.2782 -0.0063  0.2719  1239.0704  0.123025 -396.919387 -396.910299 -396.909355 -396.953413  32.377 -1622.274545 -1630.792352 -1639.682272 -1513.759413
65411    gdb_65412                CC1(NC1CC#C)C#C       3.72618    0.857880    0.776400   1.1637   86.25 -0.2398  0.0311  0.2709  1487.8207  0.144203 -364.721190 -364.711275 -364.710330 -364.756182  36.592 -1795.112486 -1804.889704 -1814.964988 -1674.448781
65412    gdb_65413                CC1(NC1CC#C)C#N       3.74256    0.860870    0.779640   2.6981   80.62 -0.2661  0.0109  0.2770  1457.6052  0.133961 -380.827336 -380.817792 -380.816848 -380.862129  34.437 -1713.115885 -1722.236729 -1731.719645 -1598.704679
65413    gdb_65414                CC1(NC1CC#N)C#C       3.77821    0.856230    0.776610   4.2438   80.93 -0.2559  0.0165  0.2724  1456.8211  0.133983 -380.829165 -380.819634 -380.818690 -380.864003  34.445 -1714.263599 -1723.392600 -1732.875516 -1599.880631
65414    gdb_65415                CC1(NC1CC#N)C#N       3.80006    0.858440    0.779550   3.1539   75.34 -0.2887 -0.0034  0.2852  1427.3712  0.123678 -396.933791 -396.924618 -396.923674 -396.968429  32.358 -1631.313184 -1639.777653 -1648.667573 -1523.182089
65415    gdb_65416                CC1(OC1CC#C)C#C       3.92847    0.858930    0.777930   1.9450   82.23 -0.2581  0.0207  0.2787  1469.7433  0.131200 -384.601724 -384.591890 -384.590946 -384.636719  35.891 -1732.417435 -1741.356928 -1750.839844 -1618.493176
65416    gdb_65417                CC1(OC1CC#C)C#N       3.93822    0.861480    0.780250   3.9170   76.69 -0.2779 -0.0005  0.2774  1440.8222  0.120867 -400.706511 -400.697018 -400.696074 -400.741355  33.821 -1649.568049 -1657.832342 -1666.722262 -1541.926410
65417    gdb_65418                CC1(OC1CC#N)C#C       3.98347    0.856100    0.777230   4.9107   76.99 -0.2764  0.0062  0.2826  1440.5302  0.120944 -400.708558 -400.699098 -400.698154 -400.743412  33.775 -1650.852560 -1659.137561 -1668.027481 -1543.217196
65418    gdb_65419                CC1(OC1CC#N)C#N       4.00008    0.857810    0.779220   4.5575   71.48 -0.3159 -0.0152  0.3006  1412.3746  0.110565 -416.811698 -416.802573 -416.801629 -416.846383  31.762 -1566.969667 -1574.575703 -1582.872627 -1465.605628
65419    gdb_65420                NC1(CC1CC#C)C#N       3.99479    0.841960    0.785360   2.8191   80.43 -0.2632  0.0228  0.2861  1449.6728  0.134756 -380.831672 -380.822274 -380.821329 -380.866186  34.615 -1715.836764 -1725.049224 -1734.531512 -1601.250483
65420    gdb_65421                NC1(CC1CC#N)C#N       4.08746    0.840970    0.787840   3.3113   75.23 -0.2875  0.0084  0.2959  1415.5283  0.124538 -396.939294 -396.930297 -396.929352 -396.973585  32.475 -1634.766367 -1643.341277 -1652.230569 -1526.417525
65421    gdb_65422                OC1(CC1CC#C)C#C       4.13936    0.839140    0.786090   1.4201   82.31 -0.2440  0.0280  0.2720  1458.0100  0.131860 -384.600834 -384.591132 -384.590188 -384.635516  36.153 -1731.858952 -1740.881276 -1750.364192 -1617.738282
65422    gdb_65423                OC1(CC1CC#C)C#N       4.13735    0.842480    0.788760   3.3083   76.61 -0.2704  0.0083  0.2787  1427.7538  0.121672 -400.706771 -400.697464 -400.696520 -400.741270  33.949 -1649.731201 -1658.112211 -1667.002131 -1541.873072
65423    gdb_65424                OC1(CC1CC#N)C#C       4.22220    0.838690    0.788470   4.3547   77.03 -0.2588  0.0149  0.2738  1424.1036  0.121656 -400.709557 -400.700247 -400.699303 -400.744062  33.987 -1651.479441 -1659.858569 -1668.748489 -1543.625077
65424    gdb_65425                OC1(CC1CC#N)C#N       4.22784    0.841700    0.791230   2.8499   71.39 -0.2996 -0.0051  0.2945  1394.0033  0.111413 -416.813979 -416.805054 -416.804110 -416.848304  31.842 -1568.401015 -1576.132553 -1584.429477 -1466.811073
65425    gdb_65426                CC1(CC1CC#C)C=O       4.19277    0.785240    0.749350   2.4451   83.93 -0.2506 -0.0186  0.2320  1540.6070  0.155894 -385.860914 -385.850985 -385.850041 -385.896193  36.017 -1894.718872 -1905.375858 -1916.044766 -1767.601864
65426    gdb_65427                CC1(CC1CC#N)C=O       4.25085    0.783890    0.748840   1.7470   78.54 -0.2625 -0.0309  0.2316  1508.8220  0.145670 -401.968398 -401.958861 -401.957917 -402.003465  33.907 -1813.561878 -1823.575667 -1833.651579 -1692.689212
65427    gdb_65428                CC1(CN1CC#C)C=O       3.87949    0.970820    0.899570   2.9807   79.18 -0.2413 -0.0231  0.2183  1314.0167  0.143775 -401.890669 -401.880896 -401.879952 -401.925475  35.280 -1764.786231 -1774.651928 -1784.727840 -1643.749785
65428    gdb_65429                CC1(CN1CC#N)C=O       4.35362    0.820530    0.779080   2.8705   75.08 -0.2600 -0.0394  0.2206  1446.6162  0.133457 -417.996366 -417.986945 -417.986001 -418.031319  33.175 -1682.507879 -1691.705278 -1701.188194 -1567.941051
65429    gdb_65430                CC1(NC1CC#C)C=O       4.28780    0.795810    0.751390   1.7875   81.39 -0.2596 -0.0336  0.2261  1517.4296  0.144402 -401.903831 -401.894037 -401.893093 -401.939085  35.154 -1773.045505 -1782.898024 -1792.973936 -1652.290183
65430    gdb_65431                CC1(NC1CC#N)C=O       4.35500    0.794180    0.750510   1.8040   75.92 -0.2714 -0.0460  0.2254  1486.3291  0.134123 -418.010992 -418.001571 -418.000627 -418.046076  33.075 -1691.685825 -1700.883225 -1710.366141 -1577.201201
65431    gdb_65432                CC1(OC1CC#C)C=O       4.44901    0.800360    0.753300   2.1400   76.84 -0.2594 -0.0400  0.2194  1498.9349  0.131250 -421.784198 -421.774341 -421.773397 -421.819807  34.700 -1710.245659 -1719.170092 -1728.653008 -1596.450667
65432    gdb_65433                CC1(OC1CC#N)C=O       4.51477    0.797670    0.751860   2.7997   71.45 -0.2718 -0.0527  0.2191  1469.5065  0.120956 -437.890271 -437.880785 -437.879841 -437.925714  32.631 -1628.203250 -1636.471308 -1645.361228 -1520.681465
65433    gdb_65434                OC1(CC1CC#C)C=O       4.72916    0.793470    0.767290   1.8152   77.86 -0.2522 -0.0363  0.2159  1476.7774  0.132535 -421.788732 -421.779362 -421.778418 -421.823424  34.354 -1713.090785 -1722.320815 -1731.803731 -1598.720367
65434    gdb_65435                OC1(CC1CC#N)C=O       4.79736    0.795500    0.769140   2.3715   72.41 -0.2706 -0.0489  0.2216  1441.1572  0.122275 -437.896699 -437.887717 -437.886773 -437.931189  32.236 -1632.236878 -1640.821201 -1649.711121 -1524.117077
65435    gdb_65436                CC1(CC1CC=O)C#C       3.85779    0.793810    0.742690   1.9618   84.37 -0.2418 -0.0249  0.2170  1548.5641  0.155358 -385.855556 -385.845460 -385.844516 -385.891487  36.285 -1891.356679 -1901.908870 -1912.577779 -1764.648807
65436    gdb_65437                CC1(CC1CC=O)C#N       3.86708    0.794760    0.743630   1.9505   78.60 -0.2619 -0.0364  0.2255  1519.8462  0.145239 -401.963234 -401.953518 -401.952574 -401.998995  34.085 -1810.321422 -1820.222886 -1830.298798 -1689.884247
65437    gdb_65438                CC1(CC1NC=O)C#C       2.59007    1.146010    1.021250   3.8139   80.20 -0.2366  0.0200  0.2567  1248.7448  0.145112 -401.927904 -401.918147 -401.917203 -401.963201  35.428 -1788.151529 -1798.027266 -1808.103178 -1667.423190
65438    gdb_65439                CC1(CC1NC=O)C#N       2.61280    1.167710    1.042420   6.5841   74.42 -0.2649  0.0061  0.2709  1207.4854  0.134980 -418.035205 -418.025841 -418.024897 -418.070024  33.237 -1706.879701 -1716.112868 -1725.595784 -1592.228786
65439    gdb_65440                CC1(CC1OC=N)C#C       3.16586    0.927980    0.901650   2.4769   82.00 -0.2426  0.0138  0.2564  1378.8795  0.144517 -401.897152 -401.887392 -401.886448 -401.932217  35.340 -1768.854372 -1778.728226 -1788.804138 -1647.980451
65440    gdb_65441                CC1(CC1OC=N)C#N       3.18233    0.926410    0.904050   1.2241   76.61 -0.2702  0.0010  0.2712  1353.2428  0.134224 -418.004408 -417.994963 -417.994019 -418.039531  33.201 -1687.554306 -1696.736645 -1706.219561 -1573.094154
65441    gdb_65442                CC1(CC1OC=O)C#C       3.19579    0.915650    0.892020   3.2001   77.06 -0.2532 -0.0047  0.2485  1363.9632  0.132235 -421.799562 -421.789946 -421.789002 -421.834771  34.350 -1719.886707 -1728.962370 -1738.445286 -1605.840712
65442    gdb_65443                CC1(CC1OC=O)C#N       3.22764    0.907730    0.888870   1.9614   71.86 -0.2893 -0.0179  0.2715  1344.6849  0.121904 -437.906016 -437.896716 -437.895771 -437.941293  32.250 -1638.083379 -1646.468154 -1655.357447 -1530.457428
65443    gdb_65444                CC1(CN1CC=O)C#C       3.81000    0.817090    0.761530   2.5725   80.80 -0.2437 -0.0275  0.2162  1507.5732  0.143177 -401.886871 -401.876969 -401.876025 -401.922366  35.457 -1762.402952 -1772.187700 -1782.263612 -1641.798860
65444    gdb_65445                CC1(CN1CC=O)C#N       3.81431    0.819840    0.763880   3.0894   75.23 -0.2628 -0.0393  0.2236  1477.7861  0.132983 -417.993044 -417.983514 -417.982570 -418.028313  33.344 -1680.423294 -1689.552295 -1699.035211 -1566.054759
65445    gdb_65446                CC1(NC1CC=O)C#C       3.79633    0.797560    0.737360   2.6825   81.58 -0.2395 -0.0254  0.2141  1540.6101  0.144186 -401.899739 -401.889829 -401.888885 -401.935409  35.365 -1770.477738 -1780.257466 -1790.333378 -1649.983460
65446    gdb_65447                CC1(NC1CC=O)C#N       3.81495    0.797430    0.738240   2.2398   75.94 -0.2586 -0.0378  0.2207  1513.1805  0.133851 -418.005178 -417.995604 -417.994660 -418.040756  33.280 -1688.037488 -1697.138879 -1706.621795 -1573.862853
65447    gdb_65448                CC1(OC1CC=O)C#C       4.03937    0.797090    0.736260   2.8919   77.49 -0.2520 -0.0314  0.2206  1524.4619  0.131114 -421.780232 -421.770370 -421.769426 -421.815990  34.717 -1707.756958 -1716.678254 -1726.161170 -1594.055465
65448    gdb_65449                CC1(OC1CC=O)C#N       4.05595    0.795980    0.735970   3.2498   71.98 -0.2679 -0.0445  0.2234  1498.8893  0.120721 -437.884309 -437.874770 -437.873826 -437.919983  32.704 -1624.462041 -1632.696842 -1641.586762 -1517.085211
65449    gdb_65450                NC1(CC1NC=O)C#N       3.04597    0.960410    0.864860   5.2887   73.72 -0.2540  0.0074  0.2613  1343.3951  0.124480 -434.081954 -434.072957 -434.072013 -434.116445  32.450 -1587.610948 -1596.185231 -1605.075151 -1479.131584
65450    gdb_65451                NC1(CC1OC=N)C#N       3.83572    1.055430    0.979490   5.8129   71.89 -0.2373 -0.0083  0.2289  1206.5548  0.124260 -434.043169 -434.034337 -434.033393 -434.076751  32.310 -1563.273011 -1571.950833 -1580.840753 -1454.223242
65451    gdb_65452                NC1(CC1OC=O)C#N       4.39153    0.840330    0.799130   2.3536   68.53 -0.2640 -0.0209  0.2431  1388.4177  0.110621 -453.944209 -453.934926 -453.933982 -453.979241  31.971 -1513.445659 -1520.951922 -1529.248846 -1412.043342
65452    gdb_65453                OC1(CC1CC=O)C#C       4.04848    0.780040    0.744730   3.6516   77.69 -0.2412 -0.0215  0.2197  1517.8844  0.131777 -421.779000 -421.769312 -421.768368 -421.814230  34.938 -1706.983867 -1716.014349 -1725.497265 -1592.951049
65453    gdb_65454                OC1(CC1CC=O)C#N       4.06457    0.780280    0.745180   3.5854   72.05 -0.2592 -0.0339  0.2253  1490.0495  0.121523 -437.884206 -437.874904 -437.873960 -437.919278  32.786 -1624.397408 -1632.780928 -1641.670848 -1516.642817
65454    gdb_65455                OC1(CC1NC=O)C#C       3.28102    0.934520    0.851340   4.1917   75.41 -0.2418  0.0167  0.2586  1363.7640  0.121500 -437.851085 -437.841742 -437.840798 -437.885866  34.063 -1603.613682 -1611.971475 -1620.861395 -1495.676487
65455    gdb_65456                OC1(CC1NC=O)C#N       3.25494    0.942560    0.857800   5.1662   69.91 -0.2610 -0.0033  0.2577  1332.0840  0.111236 -453.955480 -453.946535 -453.945590 -453.990043  31.923 -1520.518313 -1528.236674 -1536.532970 -1418.821694
65456    gdb_65457                OC1(CC1OC=N)C#C       3.37354    0.978390    0.922620   3.8060   75.01 -0.2476  0.0169  0.2645  1303.7481  0.120708 -437.816113 -437.806694 -437.805749 -437.850608  34.098 -1581.668437 -1589.978539 -1598.867832 -1473.551774
65457    gdb_65458                OC1(CC1OC=N)C#N       2.80732    1.280360    1.111340   5.1682   67.44 -0.2739 -0.0136  0.2603  1107.4250  0.111586 -453.930965 -453.922511 -453.921567 -453.964341  30.855 -1505.134930 -1513.161397 -1521.458321 -1402.693458
65458    gdb_65459                OC1(CC1OC=O)C#C       3.40886    0.986810    0.926270   4.8019   69.89 -0.2596  0.0057  0.2652  1271.0209  0.108498 -457.719045 -457.709842 -457.708898 -457.753243  33.083 -1533.028332 -1540.585423 -1548.882347 -1431.462863
65459    gdb_65460                OC1(CC1OC=O)C#N       3.42007    0.986480    0.928570   3.0490   64.64 -0.2904 -0.0104  0.2800  1245.3214  0.098100 -473.822911 -473.814057 -473.813113 -473.856990  31.019 -1449.601011 -1456.487922 -1464.191850 -1354.338242
65460    gdb_65461                CC1(CC1CC=O)C=O       4.29830    0.743280    0.715570   0.8045   78.94 -0.2526 -0.0346  0.2180  1582.5096  0.155655 -423.038787 -423.028815 -423.027871 -423.074911  34.869 -1869.659928 -1880.289303 -1890.958211 -1742.817141
65461    gdb_65462                CC1(CC1NC=O)C=O       2.59297    1.119310    0.978230   5.6419   75.03 -0.2492 -0.0215  0.2276  1265.3188  0.145332 -439.110407 -439.100719 -439.099775 -439.145919  34.134 -1765.997951 -1775.916358 -1785.992270 -1645.148503
65462    gdb_65463                CC1(CC1OC=N)C=O       3.07609    0.945790    0.899520   1.5591   76.91 -0.2539 -0.0329  0.2210  1365.0460  0.144530 -439.079999 -439.070231 -439.069287 -439.115609  34.075 -1746.916658 -1756.784864 -1766.860776 -1626.128705
65463    gdb_65464                CC1(CC1OC=O)C=O       3.08609    0.935540    0.881920   2.1634   71.93 -0.2638 -0.0397  0.2241  1354.2895  0.132246 -458.982115 -458.972522 -458.971578 -459.017545  33.119 -1697.764505 -1706.853973 -1716.336889 -1583.601165
65464    gdb_65465                CC1(CN1CC=O)C=O       4.31485    0.762800    0.733000   1.1348   75.04 -0.2524 -0.0368  0.2156  1540.2987  0.143379 -439.070730 -439.060859 -439.059915 -439.106592  34.233 -1741.100277 -1750.903850 -1760.979762 -1620.470456
65465    gdb_65466                CC1(NC1CC=O)C=O       3.27278    0.856510    0.751620   3.1588   75.97 -0.2499 -0.0477  0.2022  1498.5165  0.144516 -439.082975 -439.073159 -439.072215 -439.118891  33.936 -1748.784124 -1758.622210 -1768.698122 -1628.188190
65466    gdb_65467                CC1(OC1CC=O)C=O       4.50081    0.745650    0.714070   1.0264   72.16 -0.2612 -0.0502  0.2110  1555.6236  0.131165 -458.962200 -458.952330 -458.951386 -458.998558  33.538 -1685.267663 -1694.183311 -1703.666227 -1571.686652
65467    gdb_65468                OC1(CC1CC=O)C=O       4.43825    0.743120    0.733070   2.1625   73.52 -0.2499 -0.0448  0.2051  1532.8612  0.132363 -458.966912 -458.957541 -458.956597 -459.002205  33.197 -1688.224486 -1697.453261 -1706.936177 -1573.975177
65468    gdb_65469                OC1(CC1NC=O)C=O       3.54160    0.875680    0.858540   2.0001   71.02 -0.2491 -0.0454  0.2037  1368.2493  0.122202 -475.038729 -475.029784 -475.028840 -475.073362  32.195 -1584.686128 -1593.293042 -1602.182962 -1476.400038
65469    gdb_65470                OC1(CC1OC=N)C=O       3.09184    1.038410    0.909140   3.0252   70.65 -0.2543 -0.0476  0.2067  1283.3977  0.121399 -475.002164 -474.993159 -474.992215 -475.036486  32.298 -1561.741262 -1570.310525 -1579.200445 -1453.260016
65470    gdb_65471                OC1(CC1OC=O)C=O       3.08020    1.057530    0.918470   4.2374   65.44 -0.2682 -0.0536  0.2146  1245.9423  0.109185 -494.904860 -494.896086 -494.895142 -494.938844  31.280 -1512.953064 -1520.778729 -1529.075653 -1410.997285
65471    gdb_65472              CC1(CC1)OC2(CC2)C       2.77544    1.227830    1.072740   1.0546   85.75 -0.2354  0.0877  0.3230  1273.5319  0.203145 -388.258817 -388.249036 -388.248092 -388.292994  38.329 -2143.721346 -2158.025414 -2171.066306 -1989.170900
65472    gdb_65473              CC1(CC1)CC2(CC2)C       2.92558    1.046120    0.982890   0.0617   92.51 -0.2587  0.0794  0.3381  1394.5704  0.227825 -352.340370 -352.330323 -352.329379 -352.374828  39.420 -2331.229820 -2347.144704 -2361.371588 -2163.740766
65473    gdb_65474              CC1(CC2(C)CO2)CC1       2.78705    1.152750    0.994950   1.7311   85.29 -0.2536  0.0813  0.3349  1324.9983  0.203839 -388.265088 -388.255247 -388.254302 -388.299749  37.788 -2147.656455 -2161.922872 -2174.963137 -1993.409723
65474    gdb_65475              CC1(CC2(C)CO2)CO1       2.96389    1.123900    1.067950   2.1199   78.19 -0.2585  0.0831  0.3417  1267.0975  0.179777 -424.193924 -424.184295 -424.183351 -424.228494  36.216 -1966.667172 -1979.288888 -1991.143788 -1825.478274
65475    gdb_65476              CC1(CC1)CC2(CC2)O       3.04243    1.070790    0.996210   1.3890   85.72 -0.2349  0.0673  0.3022  1341.9172  0.203592 -388.262861 -388.252813 -388.251868 -388.297700  38.617 -2146.258993 -2160.395515 -2173.435780 -1992.123957
65476    gdb_65477              CC1(CC2(O)CC2)CO1       2.91212    1.122160    0.962070   2.9396   77.99 -0.2422  0.0588  0.3010  1305.8204  0.179461 -424.189625 -424.179741 -424.178797 -424.224770  37.063 -1963.969511 -1976.431212 -1988.286112 -1823.141431
65477    gdb_65478              C1CC1(CC2(CC2)O)O       3.07682    1.115600    1.002350   2.3331   78.21 -0.2360  0.0596  0.2956  1282.5598  0.180829 -424.192739 -424.183424 -424.182480 -424.226894  36.596 -1965.923574 -1978.742327 -1990.597227 -1824.474260
65478    gdb_65479             CC1(CC2(C1)CC2)C#C       3.50171    1.069070    0.961640   0.6655   89.82 -0.2520  0.0542  0.3062  1314.8253  0.180738 -349.901477 -349.892240 -349.891295 -349.935125  36.326 -2056.505753 -2069.374707 -2081.228980 -1915.250339
65479    gdb_65480             CC1(CC2(C1)CC2)C#N       3.49879    1.074020    0.965750   4.1758   84.20 -0.2831  0.0352  0.3182  1286.4608  0.170593 -366.010559 -366.001681 -366.000737 -366.044059  34.165 -1976.351518 -1988.556568 -1999.818472 -1841.380607
65480    gdb_65481             CC1(CC2(CC2)N1)C#N       3.51575    1.108220    0.987970   4.8257   80.67 -0.2336  0.0253  0.2589  1251.5207  0.158747 -382.049646 -382.040865 -382.039921 -382.083043  33.781 -1852.274791 -1863.651529 -1874.320437 -1723.616621
65481    gdb_65482             CC1(CC2(CC2)O1)C#C       3.18611    1.201240    1.027840   1.5896   82.46 -0.2313  0.0297  0.2609  1229.2374  0.156187 -385.826537 -385.817458 -385.816514 -385.860415  35.046 -1873.146995 -1884.337363 -1895.006271 -1745.150847
65482    gdb_65483             CC1(CC2(CC2)O1)C#N       3.15377    1.219810    1.037910   4.1958   77.03 -0.2514  0.0106  0.2620  1198.7751  0.145886 -401.933068 -401.924333 -401.923388 -401.966727  32.998 -1791.391985 -1801.909036 -1811.984321 -1669.635787
65483    gdb_65484             CC1(CC2(CN2)C1)C#N       2.90496    1.227990    1.019800   3.3736   80.21 -0.2540  0.0341  0.2881  1219.2271  0.159264 -382.052167 -382.043423 -382.042479 -382.085695  33.298 -1853.856741 -1865.256697 -1875.925605 -1725.280775
65484    gdb_65485             CC1(CC2(CO2)C1)C#C       2.89497    1.225150    1.013460   1.2444   81.50 -0.2567  0.0485  0.3052  1226.7580  0.156634 -385.827217 -385.818219 -385.817274 -385.860813  34.727 -1873.573702 -1884.814898 -1895.483178 -1745.400596
65485    gdb_65486             CC1(CC2(CO2)C1)C#N       2.94470    1.222140    1.017770   2.3516   76.33 -0.2753  0.0297  0.3050  1202.0277  0.146438 -401.935545 -401.926900 -401.925956 -401.969053  32.590 -1792.946325 -1803.519852 -1813.595764 -1671.095373
65486    gdb_65487             C1CC12CC(C2)(C#N)N       2.93999    1.215220    1.016990   2.8966   80.50 -0.2643  0.0285  0.2928  1223.6510  0.159506 -382.054287 -382.045455 -382.044510 -382.088071  33.785 -1855.187060 -1866.531796 -1877.200076 -1726.771736
65487    gdb_65488             NC1(CC2(CN2)C1)C#N       2.96821    1.221480    1.021030   2.3852   76.90 -0.2532  0.0238  0.2770  1196.5813  0.148412 -398.096167 -398.087561 -398.086617 -398.129539  32.816 -1732.862966 -1743.460338 -1753.536250 -1610.566482
65488    gdb_65489             NC1(CC2(CO2)C1)C#N       3.00922    1.216230    1.019320   1.3445   73.03 -0.2734  0.0192  0.2926  1179.1334  0.135580 -417.979375 -417.970874 -417.969930 -418.012694  32.106 -1671.845873 -1681.620581 -1691.103497 -1556.253695
65489    gdb_65490             C#CC1(CC2(C1)CC2)O       2.92755    1.222880    1.016010   1.1168   81.92 -0.2551  0.0326  0.2878  1225.8108  0.156863 -385.826104 -385.817062 -385.816117 -385.859737  35.209 -1872.875284 -1884.088870 -1894.757150 -1744.725396
65490    gdb_65491             C1CC12CC(C2)(C#N)O       2.95140    1.229590    1.024340   3.2001   76.70 -0.2821  0.0128  0.2949  1197.6968  0.146648 -401.932863 -401.924210 -401.923265 -401.966302  33.075 -1791.263346 -1801.831853 -1811.907137 -1669.369095
65491    gdb_65492             OC1(CC2(CN2)C1)C#C       2.97372    1.220430    1.016390   2.5482   78.26 -0.2426  0.0281  0.2707  1202.2007  0.145724 -401.868167 -401.859330 -401.858386 -401.901556  34.250 -1750.666024 -1761.119069 -1771.194981 -1628.740398
65492    gdb_65493             OC1(CC2(CN2)C1)C#N       2.99965    1.226200    1.024230   3.0132   73.14 -0.2564  0.0079  0.2643  1174.5942  0.135458 -417.974441 -417.965989 -417.965045 -418.007625  32.138 -1668.749744 -1678.555200 -1688.038116 -1553.072852
65493    gdb_65494             OC1(CC2(CO2)C1)C#C       3.01912    1.213420    1.014070   2.5131   74.33 -0.2577  0.0239  0.2816  1185.4373  0.132909 -421.751631 -421.742907 -421.741963 -421.784938  33.525 -1689.809573 -1699.444974 -1708.927890 -1574.570056
65494    gdb_65495             OC1(CC2(CO2)C1)C#N       3.05373    1.215290    1.020160   1.5940   69.27 -0.2773  0.0034  0.2807  1159.4252  0.122606 -437.857490 -437.849138 -437.848194 -437.890635  31.435 -1607.632877 -1616.612531 -1625.502451 -1498.669077
65495    gdb_65496             CC1(CC2(C1)CC2)C=O       3.90763    0.988430    0.920050   2.7433   84.08 -0.2446 -0.0197  0.2248  1345.1427  0.180710 -387.081275 -387.072044 -387.071100 -387.115471  35.072 -2032.654763 -2045.526855 -2057.381755 -1891.487201
65496    gdb_65497             CC1(CC2(CC2)O1)C=O       2.94282    1.246800    1.052190   1.9923   76.71 -0.2323 -0.0287  0.2036  1205.5080  0.156184 -423.007025 -422.997932 -422.996988 -423.041345  33.890 -1849.728987 -1860.909942 -1871.578850 -1721.754174
65497    gdb_65498             CC1(CC2(CN2)C1)C=O       3.41625    1.075570    0.957220   2.2278   80.33 -0.2467 -0.0199  0.2268  1285.7007  0.169464 -403.123498 -403.114429 -403.113485 -403.157501  34.216 -1910.545904 -1922.630473 -1933.892377 -1775.634607
65498    gdb_65499             CC1(CC2(CO2)C1)C=O       3.47502    1.069720    0.954560   1.1784   76.47 -0.2535 -0.0237  0.2297  1268.3690  0.156632 -423.006943 -422.997974 -422.997030 -423.040889  33.516 -1849.677531 -1860.936298 -1871.605206 -1721.468030
65499    gdb_65500             C1CC12CC(C2)(C=O)O       3.57478    1.083150    0.971740   2.4158   77.05 -0.2626 -0.0339  0.2287  1256.4933  0.157560 -423.012385 -423.003741 -423.002797 -423.045726  33.388 -1853.092435 -1864.555142 -1875.224050 -1724.503291
65500    gdb_65501             OC1(CC2(CN2)C1)C=O       3.65879    1.075890    0.968940   2.3070   73.54 -0.2511 -0.0380  0.2131  1235.0370  0.146325 -439.054138 -439.045670 -439.044726 -439.087317  32.485 -1730.688647 -1741.372616 -1751.448528 -1608.375220
65501    gdb_65502             OC1(CC2(CO2)C1)C=O       3.74459    1.065170    0.963580   2.0717   69.70 -0.2673 -0.0419  0.2253  1220.5856  0.133438 -458.937107 -458.928726 -458.927782 -458.970269  31.808 -1669.521580 -1679.371589 -1688.854505 -1553.935050
65502    gdb_65503              CC1(CC2CC12)C1CC1       3.34614    1.156500    1.120460   0.2374   89.09 -0.2474  0.0905  0.3379  1241.7822  0.206161 -351.112543 -351.103803 -351.102858 -351.145871  35.116 -2188.608947 -2203.566879 -2216.607144 -2033.781769
65503    gdb_65504              CC1(CC2CC12)C1CO1       3.03044    1.360930    1.164990   1.4373   81.54 -0.2543  0.0885  0.3428  1144.1998  0.182125 -387.037746 -387.029266 -387.028321 -387.070538  33.406 -2005.339924 -2018.683275 -2030.537548 -1863.291339
65504    gdb_65505              CC1(CC2CC12)N1CC1       3.35499    1.221050    1.186300   0.8390   86.22 -0.2231  0.0869  0.3100  1182.1680  0.194080 -367.146870 -367.138281 -367.137337 -367.180051  34.275 -2061.545278 -2075.708783 -2088.156679 -1913.003230
65505    gdb_65506              CC1(CC2CN12)C1CO1       2.89964    1.414020    1.263630   2.7887   78.12 -0.2356  0.0862  0.3218  1090.5432  0.170511 -403.077025 -403.068702 -403.067758 -403.109690  32.500 -1881.383679 -1893.936369 -1905.198273 -1745.632774
65506    gdb_65507              CC1(CC2NC12)C1CC1       3.41470    1.159670    1.124410   1.5863   85.78 -0.2253  0.0853  0.3106  1216.8960  0.194844 -367.152268 -367.143692 -367.142748 -367.185354  34.314 -2064.932571 -2079.104234 -2091.552130 -1916.330910
65507    gdb_65508              CC1(CC2NC12)C1CO1       3.10032    1.356500    1.168000   0.5867   78.17 -0.2282  0.0848  0.3130  1121.5474  0.170693 -403.077381 -403.069026 -403.068082 -403.110115  32.660 -1881.607072 -1894.139682 -1905.401586 -1745.899465
65508    gdb_65509              CC1(CC2NC12)N1CC1       3.42630    1.224850    1.191570   0.9212   82.80 -0.2238  0.0870  0.3108  1157.0237  0.182713 -383.186796 -383.178345 -383.177401 -383.219939  33.495 -1937.995031 -1951.355952 -1963.210852 -1795.806511
65509    gdb_65510              CC1(CC2OC12)C1CC1       3.45431    1.160130    1.125610   1.8109   81.60 -0.2473  0.0860  0.3333  1196.7234  0.181985 -387.036542 -387.028030 -387.027086 -387.069666  33.612 -2004.584403 -2017.907674 -2029.762574 -1862.744151
65510    gdb_65511              CC1(CC2OC12)C1CO1       3.13591    1.354680    1.169080   1.7075   74.06 -0.2523  0.0793  0.3316  1102.4111  0.157893 -422.961220 -422.952950 -422.952005 -422.993940  31.931 -1820.985937 -1832.683333 -1843.351613 -1692.007110
65511    gdb_65512              CC1(CC2OC12)N1CC1       3.46722    1.227250    1.189330   1.7076   78.67 -0.2326  0.0840  0.3166  1137.8458  0.169849 -403.070919 -403.062512 -403.061568 -403.104060  32.820 -1877.552109 -1890.052088 -1901.313992 -1742.099898
65512    gdb_65513              CC1(CN2CC12)C1CC1       3.42835    1.162060    1.119890   1.5987   85.26 -0.2281  0.0813  0.3093  1220.0299  0.194764 -367.149543 -367.140964 -367.140020 -367.182719  34.093 -2063.222609 -2077.392390 -2089.840286 -1914.677424
65513    gdb_65514              CC1(CN2CC12)C1CO1       3.07579    1.378570    1.169380   3.1807   77.85 -0.2316  0.0748  0.3065  1120.9813  0.170504 -403.073406 -403.065047 -403.064103 -403.106174  32.460 -1879.112724 -1891.642823 -1902.904727 -1743.426452
65514    gdb_65515              CC1(OC2CC12)C1CC1       3.50472    1.192480    1.156260   1.5629   82.02 -0.2293  0.0842  0.3134  1184.5962  0.181883 -387.034958 -387.026481 -387.025537 -387.067907  33.769 -2003.590429 -2016.935663 -2028.790563 -1861.640363
65515    gdb_65516              CC1(OC2CC12)C1CN1       3.11349    1.438650    1.220030   1.7661   77.75 -0.2408  0.0736  0.3144  1092.7152  0.170774 -403.079251 -403.070917 -403.069973 -403.111961  32.702 -1882.780514 -1895.326301 -1906.588205 -1747.057847
65516    gdb_65517              CC1(OC2CC12)C1CO1       3.01133    1.490350    1.252400   1.6279   74.52 -0.2360  0.0787  0.3147  1064.2069  0.157800 -422.959602 -422.951366 -422.950422 -422.992190  31.999 -1819.970628 -1831.689358 -1842.358266 -1690.908969
65517    gdb_65518              OC1(CC2CC12)C1CC1       3.56657    1.171900    1.151970   1.3268   82.26 -0.2480  0.0703  0.3183  1188.2531  0.182599 -387.045005 -387.036566 -387.035622 -387.077845  33.838 -2009.895012 -2023.264091 -2035.118991 -1867.876547
65518    gdb_65519              OC1(CC2CC12)C1CN1       3.66636    1.179700    1.154330   2.9768   78.42 -0.2341  0.0637  0.2977  1159.4965  0.171560 -403.087381 -403.079024 -403.078080 -403.120186  32.877 -1887.882162 -1900.413517 -1911.675421 -1752.219109
65519    gdb_65520              OC1(CC2CC12)C1CO1       3.21704    1.347280    1.174170   1.4367   74.65 -0.2540  0.0671  0.3211  1104.1271  0.158582 -422.966305 -422.958099 -422.957155 -422.998946  32.148 -1824.176821 -1835.914376 -1846.583284 -1695.148420
65520    gdb_65521              OC1(CC2NC12)C1CC1       3.72802    1.181350    1.146320   2.5747   78.86 -0.2364  0.0763  0.3127  1163.0190  0.171681 -403.088124 -403.080039 -403.079095 -403.120641  32.570 -1888.348401 -1901.050438 -1912.312342 -1752.504625
65521    gdb_65522              OC1(CC2NC12)C1CN1       3.80335    1.188720    1.154540   3.4156   75.02 -0.2349  0.0712  0.3061  1133.3464  0.160697 -419.129124 -419.121202 -419.120257 -419.161547  31.506 -1765.472099 -1777.387240 -1788.055520 -1635.946711
65522    gdb_65523              OC1(CC2NC12)C1CO1       3.34097    1.341960    1.181400   1.4173   70.90 -0.2418  0.0709  0.3127  1079.3051  0.147643 -439.008246 -439.000395 -438.999451 -439.040636  30.858 -1701.891004 -1712.962146 -1723.038058 -1579.082473
65523    gdb_65524              OC1(CC2OC12)C1CC1       3.76704    1.180820    1.147310   1.8450   74.82 -0.2450  0.0772  0.3221  1144.1351  0.158727 -422.970057 -422.962007 -422.961063 -423.002619  31.971 -1826.531234 -1838.366682 -1849.035590 -1697.453261
65524    gdb_65525              OC1(CC2OC12)C1CN1       3.84248    1.188020    1.155610   1.8400   71.05 -0.2401  0.0670  0.3071  1114.6104  0.147672 -439.010649 -439.002742 -439.001798 -439.043164  30.945 -1703.398908 -1714.434909 -1724.510821 -1580.668816
65525    gdb_65526              OC1(CC2OC12)C1CO1       3.24595    1.364440    1.182470   2.7549   67.18 -0.2530  0.0555  0.3085  1059.7700  0.134160 -458.884061 -458.876022 -458.875078 -458.916657  30.753 -1636.234738 -1646.299354 -1655.782270 -1520.293037
65526    gdb_65527              OC1(CN2CC12)C1CC1       3.67371    1.171650    1.148820   1.6286   78.64 -0.2313  0.0589  0.2902  1168.7304  0.170922 -403.081246 -403.072913 -403.071969 -403.114042  32.941 -1884.032394 -1896.578809 -1907.840713 -1748.363693
65527    gdb_65528              OC1(CN2CC12)C1CN1       3.77980    1.180240    1.152380   2.9176   74.87 -0.2389  0.0513  0.2902  1139.4402  0.159826 -419.122875 -419.114627 -419.113682 -419.155691  31.970 -1761.550795 -1773.261368 -1783.929648 -1632.272018
65528    gdb_65529              OC1(CN2CC12)C1CO1       3.26504    1.363600    1.178050   2.9403   71.13 -0.2354  0.0541  0.2895  1081.2378  0.146947 -439.001254 -438.993177 -438.992233 -439.033830  31.217 -1697.503461 -1708.432786 -1718.508698 -1574.811647
65529    gdb_65530               CC1(CC2CC1C2)C#C       2.75410    1.530230    1.297160   0.6965   87.65 -0.2525  0.0593  0.3118  1081.3237  0.183354 -349.916322 -349.908125 -349.907180 -349.948384  33.760 -2065.821124 -2079.342688 -2091.196960 -1923.570481
65530    gdb_65531               CC1(CC2CC1C2)C#N       2.75579    1.546790    1.310170   4.1251   82.15 -0.3008  0.0413  0.3421  1053.7994  0.173246 -366.026015 -366.018175 -366.017231 -366.057922  31.593 -1986.050297 -1998.906702 -2010.168606 -1850.079765
65531    gdb_65532               CC1(CC2CC1O2)C#C       2.82262    1.551310    1.310240   1.1584   80.22 -0.2426  0.0500  0.2926  1039.3077  0.159156 -385.838973 -385.830950 -385.830005 -385.870971  32.426 -1880.950697 -1892.803715 -1903.471995 -1751.774832
65532    gdb_65533               CC1(CC2CC1O2)C#N       2.82443    1.566390    1.322230   2.7727   74.91 -0.2663  0.0307  0.2970  1012.5774  0.148938 -401.947487 -401.939819 -401.938875 -401.979328  30.306 -1800.440038 -1811.626641 -1821.702553 -1677.543028
65533    gdb_65534               CC1(CC2CN1C2)C#N       2.81870    1.598310    1.360590   4.5523   78.71 -0.2490  0.0290  0.2780  1014.3848  0.161483 -382.051054 -382.043383 -382.042439 -382.082789  30.794 -1853.158324 -1865.231597 -1875.900505 -1723.457234
65534    gdb_65535               CC1(CN2CC1C2)C#N       2.83340    1.561750    1.316110   3.6262   78.58 -0.2437  0.0342  0.2779  1028.8454  0.161675 -382.052319 -382.044609 -382.043665 -382.084165  30.709 -1853.952123 -1866.000923 -1876.669831 -1724.320686
65535    gdb_65536               CC1(NC2CC1C2)C#N       2.80201    1.593400    1.334950   3.4632   79.01 -0.2426  0.0267  0.2692  1022.9772  0.161513 -382.063338 -382.055572 -382.054628 -382.095192  31.141 -1860.866644 -1872.880304 -1883.549212 -1731.240228
65536    gdb_65537               CC1(OC2CC1C2)C#C       2.86294    1.597670    1.335500   1.6484   80.71 -0.2433  0.0395  0.2828  1028.3485  0.158795 -385.835161 -385.827149 -385.826205 -385.867123  32.514 -1878.558633 -1890.418553 -1901.087461 -1749.360178
65537    gdb_65538               CC1(OC2CC1C2)C#N       2.86233    1.617710    1.348560   4.4403   75.31 -0.2660  0.0210  0.2870  1001.3389  0.148451 -401.942828 -401.935146 -401.934201 -401.974647  30.483 -1797.516473 -1808.694291 -1818.769576 -1674.605658
65538    gdb_65539               NC1(CC2CC1C2)C#N       2.83606    1.538120    1.318560   3.0619   79.04 -0.2653  0.0344  0.2998  1030.7304  0.162452 -382.071806 -382.064134 -382.063190 -382.103562  31.046 -1866.180391 -1878.253036 -1888.921944 -1736.492478
65539    gdb_65540               NC1(CC2CC1N2)C#N       2.86576    1.561950    1.328240   4.4104   75.31 -0.2484  0.0317  0.2801  1005.8803  0.151044 -398.107498 -398.099998 -398.099054 -398.139119  30.283 -1739.973270 -1751.264667 -1761.340579 -1616.578018
65540    gdb_65541               NC1(CC2CC1O2)C#N       2.88595    1.565940    1.330360   1.6956   71.75 -0.2624  0.0261  0.2884   990.4071  0.137832 -417.988223 -417.980624 -417.979679 -418.020024  29.939 -1677.398073 -1687.738794 -1697.221082 -1560.853336
65541    gdb_65542               NC1(CN2CC1C2)C#N       2.92016    1.551410    1.323960   2.6459   75.47 -0.2423  0.0278  0.2701  1006.0819  0.150855 -398.098142 -398.090600 -398.089656 -398.129828  30.182 -1734.102296 -1745.367338 -1755.443250 -1610.747832
65542    gdb_65543               OC1(CC2CC1C2)C#C       2.90139    1.516670    1.310310   1.0614   80.74 -0.2541  0.0367  0.2908  1039.9338  0.159600 -385.843239 -385.835253 -385.834308 -385.875199  32.588 -1883.627651 -1895.503886 -1906.172167 -1754.427940
65543    gdb_65544               OC1(CC2CC1C2)C#N       2.89621    1.533710    1.323450   3.4786   75.36 -0.2886  0.0178  0.3065  1012.6162  0.149355 -401.950612 -401.943005 -401.942061 -401.982373  30.470 -1802.401003 -1813.625884 -1823.701796 -1679.453792
65544    gdb_65545               OC1(CC2CC1N2)C#N       2.94220    1.553100    1.335870   5.2880   71.59 -0.2600  0.0229  0.2829   987.1075  0.138365 -417.988373 -417.981133 -417.980189 -418.019843  29.226 -1677.492199 -1688.058196 -1697.541112 -1560.739757
65545    gdb_65546               OC1(CC2CC1O2)C#C       2.95485    1.543990    1.323160   2.6643   73.30 -0.2404  0.0288  0.2692   999.0026  0.135110 -421.760603 -421.752704 -421.751760 -421.792612  31.385 -1695.439584 -1705.592680 -1715.075596 -1579.385560
65546    gdb_65547               OC1(CC2CC1O2)C#N       2.94635    1.562650    1.336850   2.5918   68.07 -0.2649  0.0098  0.2747   971.8651  0.124780 -437.866843 -437.859324 -437.858380 -437.898629  29.317 -1613.501969 -1623.004338 -1631.894258 -1503.685384
65547    gdb_65548               OC1(CN2CC1C2)C#C       2.99043    1.529520    1.315560   1.4210   77.17 -0.2221  0.0299  0.2521  1015.1231  0.148020 -401.869993 -401.862119 -401.861174 -401.901914  31.722 -1751.811855 -1762.869191 -1772.944476 -1628.965046
65548    gdb_65549               OC1(CN2CC1C2)C#N       2.98526    1.545870    1.328500   2.4247   71.87 -0.2427  0.0104  0.2531   988.1850  0.137738 -417.976438 -417.968954 -417.968010 -418.008137  29.611 -1670.002879 -1680.415764 -1689.898680 -1553.394137
65549    gdb_65550               CC1(CC2CC1C2)C=O       2.55124    1.623800    1.329670   2.5106   81.86 -0.2463 -0.0200  0.2263  1058.5239  0.183605 -387.095452 -387.087340 -387.086396 -387.127928  32.363 -2041.550958 -2055.125233 -2066.980133 -1899.304081
65550    gdb_65551               CC1(CC2CC1O2)C=O       2.58834    1.661970    1.353470   1.8796   74.33 -0.2485 -0.0257  0.2228  1013.8666  0.159111 -423.015878 -423.007844 -423.006900 -423.048386  31.200 -1855.284324 -1867.129812 -1877.798720 -1726.172465
65551    gdb_65552               CC1(CC2CN1C2)C=O       2.75658    1.576610    1.357770   2.3844   78.22 -0.2391 -0.0239  0.2151  1031.7849  0.171722 -403.123338 -403.115315 -403.114371 -403.155781  31.643 -1910.445503 -1923.186446 -1934.448350 -1774.555291
65552    gdb_65553               CC1(OC2CC1C2)C=O       2.92006    1.517760    1.335360   2.4880   74.66 -0.2394 -0.0287  0.2107  1028.3740  0.158646 -423.014771 -423.006672 -423.005727 -423.047708  31.405 -1854.589672 -1866.394371 -1877.062652 -1725.747014
65553    gdb_65554               OC1(CC2CC1C2)C=O       3.27907    1.371780    1.260110   2.5054   75.68 -0.2612 -0.0355  0.2257  1057.9226  0.160383 -423.027509 -423.019935 -423.018991 -423.059340  30.703 -1862.582881 -1874.717023 -1885.385931 -1733.046199
65554    gdb_65555               OC1(CC2CC1O2)C=O       3.36534    1.385420    1.268480   3.1620   68.85 -0.2491 -0.0442  0.2049  1019.0884  0.135911 -458.944016 -458.936589 -458.935645 -458.975776  29.484 -1673.857040 -1684.305692 -1693.788608 -1557.390742
65555    gdb_65556               OC1(CN2CC1C2)C=O       3.40906    1.377810    1.262440   1.8371   72.76 -0.2339 -0.0406  0.1933  1033.6619  0.148913 -439.054199 -439.046799 -439.045854 -439.085872  29.757 -1730.726925 -1742.081073 -1752.156358 -1607.468470
65556    gdb_65557                CC1(CCC1)CC2CC2       3.20915    0.942740    0.891920   0.1119   92.47 -0.2626  0.0813  0.3439  1484.4892  0.229092 -352.338003 -352.328359 -352.327415 -352.372615  37.594 -2329.744507 -2345.912276 -2360.139160 -2162.352088
65557    gdb_65558                CC1(CC2CC2)CCO1       3.45343    0.968550    0.899600   1.4691   85.70 -0.2384  0.0791  0.3176  1428.8274  0.205081 -388.266992 -388.257451 -388.256507 -388.301874  36.033 -2148.851232 -2163.305902 -2176.346794 -1994.743179
65558    gdb_65559                CC1(COC1)CC2CC2       3.18550    0.957390    0.896890   1.9944   85.07 -0.2415  0.0760  0.3175  1432.4213  0.205219 -388.257386 -388.247790 -388.246846 -388.292855  35.792 -2142.823381 -2157.243538 -2170.284430 -1989.083676
65559    gdb_65560                CC1(CC2CO2)CCC1       3.76470    0.914710    0.877300   1.6509   85.80 -0.2610  0.0806  0.3416  1448.1568  0.205086 -388.262061 -388.252633 -388.251689 -388.296596  35.867 -2145.756985 -2160.282564 -2173.323456 -1991.431187
65560    gdb_65561                CC1(CC2CO2)CCO1       3.52165    0.963870    0.894010   2.5256   78.15 -0.2460  0.0691  0.3150  1385.6040  0.180984 -424.189481 -424.180107 -424.179163 -424.224512  34.376 -1963.879149 -1976.660880 -1988.515780 -1822.979533
65561    gdb_65562                CC1(CC2CO2)COC1       3.59976    0.950110    0.882520   1.4097   78.37 -0.2460  0.0744  0.3205  1387.1755  0.181298 -424.180966 -424.171667 -424.170722 -424.215872  34.040 -1958.535910 -1971.364704 -1983.218977 -1817.557856
65562    gdb_65563                CC1(CCC1)OC2CC2       3.68737    0.981330    0.925250   0.9969   86.29 -0.2325  0.0868  0.3193  1404.1500  0.204540 -388.261612 -388.252221 -388.251277 -388.295963  36.386 -2145.475234 -2160.024030 -2173.064922 -1991.033974
65563    gdb_65564                CC1(CCC1)CN2CC2       3.30775    0.984450    0.928140   0.9913   89.78 -0.2299  0.0810  0.3109  1420.5079  0.217354 -368.372964 -368.363498 -368.362554 -368.407318  36.509 -2203.078677 -2218.468963 -2232.102851 -2041.901736
65564    gdb_65565                CC1(CN2CC2)CCO1       3.24052    1.024350    0.954110   1.9071   82.40 -0.2335  0.0782  0.3117  1357.3020  0.193226 -404.300130 -404.290702 -404.289758 -404.335066  35.029 -2021.041454 -2034.677852 -2047.125748 -1873.344661
65565    gdb_65566                CC1(COC1)CN2CC2       3.09897    1.033180    0.944440   1.6653   82.43 -0.2371  0.0787  0.3158  1358.1043  0.193418 -404.292137 -404.282686 -404.281742 -404.327498  34.756 -2016.025775 -2029.647740 -2042.095636 -1868.595673
65566    gdb_65567                CC1(COC1)OC2CC2       3.32537    1.036820    0.982970   2.1470   78.58 -0.2446  0.0770  0.3216  1317.7858  0.180899 -424.177846 -424.168660 -424.167716 -424.212481  34.495 -1956.578082 -1969.477785 -1981.332685 -1815.429973
65567    gdb_65568              C1CC(C1)(CC2CC2)O       2.95344    1.030360    0.933980   1.2929   85.31 -0.2526  0.0713  0.3239  1395.8387  0.205366 -388.268541 -388.259155 -388.258211 -388.302835  36.516 -2149.823244 -2164.375177 -2177.416069 -1995.346216
65568    gdb_65569                C1CC1CC2(COC2)O       3.10741    1.010690    0.922680   0.8448   78.25 -0.2497  0.0626  0.3123  1365.5443  0.181615 -424.186209 -424.177023 -424.176079 -424.220598  34.629 -1961.825940 -1974.725642 -1986.580542 -1820.523463
65569    gdb_65570                OC1(CC2CO2)CCC1       3.03310    1.021850    0.928180   3.1002   77.81 -0.2541  0.0631  0.3172  1352.9742  0.181332 -424.191319 -424.182135 -424.181191 -424.225690  34.808 -1965.032511 -1977.933468 -1989.788368 -1823.718739
65570    gdb_65571                OC1(CC2CO2)COC1       3.19009    1.002080    0.915090   2.1011   70.82 -0.2575  0.0534  0.3108  1323.3876  0.157578 -460.108225 -460.099249 -460.098305 -460.142686  32.904 -1776.557045 -1787.810792 -1798.479700 -1648.414687
65571    gdb_65572              C1CC(C1)(CN2CC2)O       3.17040    1.050860    0.967570   2.5543   82.79 -0.2410  0.0782  0.3191  1341.4290  0.194206 -404.306113 -404.297131 -404.296187 -404.339955  34.905 -2024.795840 -2038.712108 -2051.160004 -1876.412552
65572    gdb_65573                C1CN1CC2(COC2)O       3.35039    1.030260    0.955900   3.1983   75.55 -0.2427  0.0729  0.3156  1309.6062  0.170465 -440.223621 -440.214819 -440.213875 -440.257619  33.041 -1836.698135 -1848.949621 -1860.211525 -1701.527677
65573    gdb_65574               CC1(CC2CC2C1)C#C       3.24865    1.210950    1.167190   0.6495   87.41 -0.2550  0.0600  0.3150  1176.4894  0.182590 -349.923770 -349.915033 -349.914089 -349.956548  34.978 -2070.494811 -2083.677520 -2095.532420 -1928.693465
65574    gdb_65575               CC1(CC2CC2C1)C#N       3.23803    1.220900    1.176320   4.0756   81.92 -0.2836  0.0421  0.3257  1147.8664  0.172473 -366.033344 -366.024972 -366.024028 -366.065968  32.808 -1990.649311 -2003.171880 -2014.433784 -1855.128702
65575    gdb_65576               CC1(CC2CC2N1)C#N       3.29741    1.248650    1.192730   4.6902   78.72 -0.2310  0.0376  0.2687  1120.6812  0.160602 -382.071794 -382.063452 -382.062508 -382.104587  32.474 -1866.172860 -1877.825075 -1888.493983 -1737.135675
65576    gdb_65577               CC1(CC2CC2O1)C#C       2.87287    1.408590    1.246560   1.3962   80.33 -0.2422  0.0426  0.2848  1096.9476  0.158015 -385.845578 -385.837101 -385.836157 -385.878321  33.487 -1885.095394 -1896.663523 -1907.332431 -1756.387023
65577    gdb_65578               CC1(CC2CC2O1)C#N       2.89781    1.414310    1.256380   3.8563   75.13 -0.2636  0.0248  0.2885  1071.1055  0.147661 -401.953378 -401.945220 -401.944276 -401.986003  31.479 -1804.136693 -1815.015817 -1825.091729 -1681.731650
65578    gdb_65579               CC1(CC2CN2C1)C#N       3.27739    1.246990    1.191420   4.0252   78.58 -0.2452  0.0345  0.2797  1117.3942  0.160721 -382.068318 -382.060066 -382.059122 -382.100882  31.914 -1863.991639 -1875.700330 -1886.369238 -1734.810754
65579    gdb_65580               CC1(CC2NC2C1)C#N       2.81805    1.352480    1.217620   3.0973   78.39 -0.2537  0.0369  0.2905  1107.0007  0.160959 -382.075755 -382.067525 -382.066581 -382.108643  31.904 -1868.658424 -1880.380919 -1891.049827 -1739.680851
65580    gdb_65581               CC1(CC2OC2C1)C#C       3.37862    1.236920    1.201830   1.3697   80.05 -0.2577  0.0548  0.3125  1115.9064  0.158549 -385.854803 -385.846430 -385.845486 -385.887221  33.234 -1890.884165 -1902.517554 -1913.186462 -1761.971853
65581    gdb_65582               CC1(CC2OC2C1)C#N       3.37092    1.247320    1.211710   2.9745   74.69 -0.2786  0.0361  0.3148  1087.0967  0.148368 -401.963693 -401.955678 -401.954734 -401.995945  31.097 -1810.609449 -1821.578306 -1831.654218 -1687.970345
65582    gdb_65583               CC1(OC2CC2O1)C#C       2.97825    1.491600    1.301360   0.9541   73.45 -0.2495  0.0343  0.2838  1033.4423  0.133496 -421.768222 -421.759981 -421.759037 -421.800711  32.101 -1700.220575 -1710.159063 -1719.641979 -1584.467755
65583    gdb_65584               CC1(OC2CC2O1)C#N       2.99079    1.504740    1.313030   3.4607   68.36 -0.2754  0.0173  0.2927  1007.2749  0.123074 -437.874266 -437.866340 -437.865396 -437.906617  30.145 -1618.159968 -1627.406941 -1636.296861 -1508.697926
65584    gdb_65585               NC1(CC2CC2C1)C#N       2.82069    1.358300    1.217470   2.7622   78.38 -0.2665  0.0299  0.2964  1105.4200  0.161431 -382.077793 -382.069548 -382.068604 -382.110506  32.282 -1869.937287 -1881.650370 -1892.319278 -1740.849901
65585    gdb_65586               NC1(CC2CN2C1)C#N       3.40044    1.251330    1.201640   4.3402   75.14 -0.2375  0.0265  0.2640  1090.1003  0.149480 -398.109721 -398.101535 -398.100591 -398.142265  31.656 -1741.368223 -1752.229149 -1762.305061 -1618.552161
65586    gdb_65587               NC1(CC2NC2C1)C#N       2.86565    1.357380    1.225580   1.9706   75.18 -0.2527  0.0275  0.2802  1081.7174  0.150031 -398.119293 -398.111190 -398.110246 -398.151960  31.472 -1747.374739 -1758.287748 -1768.363660 -1624.635861
65587    gdb_65588               NC1(CC2OC2C1)C#N       2.93833    1.335470    1.224950   1.1877   71.25 -0.2691  0.0214  0.2904  1065.9975  0.137203 -418.002690 -417.994648 -417.993704 -418.035691  30.684 -1686.476246 -1696.538980 -1706.021896 -1570.684520
65588    gdb_65589               OC1(CC2CC2C1)C#C       3.54115    1.219450    1.196930   1.2014   80.66 -0.2614  0.0391  0.3005  1121.6782  0.159073 -385.853721 -385.845399 -385.844454 -385.886007  33.560 -1890.205200 -1901.870592 -1912.538873 -1761.210058
65589    gdb_65590               OC1(CC2CC2C1)C#N       3.52917    1.227210    1.204410   3.4658   75.31 -0.2838  0.0203  0.3041  1094.3456  0.148795 -401.960977 -401.953027 -401.952083 -401.993079  31.452 -1808.905134 -1819.914779 -1829.990692 -1686.171904
65590    gdb_65591               OC1(CC2CN2C1)C#C       3.59975    1.241570    1.209600   2.2554   77.41 -0.2296  0.0324  0.2620  1092.3220  0.147310 -401.889739 -401.881526 -401.880581 -401.921979  32.684 -1764.202648 -1775.047258 -1785.122543 -1641.556014
65591    gdb_65592               OC1(CC2CN2C1)C#N       3.58587    1.249390    1.217580   2.7023   72.14 -0.2443  0.0128  0.2572  1065.1996  0.137027 -417.995856 -417.988025 -417.987081 -418.027889  30.574 -1682.187849 -1692.382988 -1701.865904 -1565.788695
65592    gdb_65593               OC1(CC2NC2C1)C#C       2.89735    1.345320    1.214770   2.4062   76.56 -0.2419  0.0319  0.2739  1090.7922  0.147384 -401.890663 -401.882323 -401.881379 -401.923402  32.887 -1764.782466 -1775.547383 -1785.623295 -1642.448959
65593    gdb_65594               OC1(CC2NC2C1)C#N       2.91505    1.353250    1.226930   2.6898   71.43 -0.2564  0.0125  0.2689  1063.7415  0.137108 -417.997961 -417.989995 -417.989051 -418.030556  30.780 -1683.508756 -1693.619181 -1703.102097 -1567.462261
65594    gdb_65595               OC1(CC2OC2C1)C#C       3.55734    1.235700    1.214250   2.5814   73.22 -0.2564  0.0353  0.2917  1077.7227  0.134405 -421.777233 -421.768982 -421.768038 -421.809740  32.178 -1705.875059 -1715.807271 -1725.290187 -1590.133534
65595    gdb_65596               OC1(CC2OC2C1)C#N       3.54912    1.245260    1.223640   2.6760   68.02 -0.2735  0.0167  0.2902  1049.5534  0.124107 -437.883974 -437.876102 -437.875158 -437.916256  30.091 -1624.251826 -1633.532684 -1642.422604 -1514.746485
65596    gdb_65597               CC1(CC2CC2C1)C=O       3.24251    1.175220    1.133150   2.7412   81.70 -0.2406 -0.0132  0.2274  1191.5244  0.182343 -387.103438 -387.094626 -387.093682 -387.137608  33.680 -2046.562245 -2059.697264 -2071.552164 -1905.378368
65597    gdb_65598               CC1(CC2CC2O1)C=O       2.82641    1.400890    1.244090   1.7027   74.87 -0.2341 -0.0270  0.2071  1090.6555  0.157958 -423.027793 -423.019275 -423.018331 -423.061300  32.335 -1862.761094 -1874.302867 -1884.971775 -1734.276116
65598    gdb_65599               CC1(CC2CN2C1)C=O       3.53155    1.165570    1.141550   2.0912   78.57 -0.2360 -0.0229  0.2131  1158.3015  0.171050 -403.141002 -403.132500 -403.131556 -403.174102  32.623 -1921.529822 -1933.970188 -1945.232092 -1786.051884
65599    gdb_65600               CC1(CC2NC2C1)C=O       3.52513    1.167110    1.151370   3.9477   78.86 -0.2452 -0.0158  0.2293  1152.7766  0.171429 -403.150091 -403.141692 -403.140748 -403.182988  32.643 -1927.233251 -1939.738251 -1951.000155 -1791.627929
65600    gdb_65601               CC1(CC2OC2C1)C=O       3.55691    1.176350    1.162240   2.7469   74.77 -0.2521 -0.0229  0.2292  1127.2766  0.158591 -423.034862 -423.026554 -423.025610 -423.067727  31.884 -1867.196955 -1878.870505 -1889.539413 -1738.309117
65601    gdb_65602               CC1(OC2CC2O1)C=O       3.51968    1.300140    1.230010   3.0702   68.61 -0.2346 -0.0326  0.2020  1063.5316  0.133284 -458.948687 -458.940299 -458.939355 -458.981973  31.201 -1676.788134 -1686.633750 -1696.116666 -1561.279415
65602    gdb_65603               OC1(CC2CC2C1)C=O       3.70505    1.183090    1.176480   2.3463   75.51 -0.2652 -0.0367  0.2285  1122.5945  0.159593 -423.039627 -423.031609 -423.030665 -423.072016  31.782 -1870.187036 -1882.042563 -1892.711471 -1741.000503
65603    gdb_65604               OC1(CC2CN2C1)C=O       3.79609    1.199680    1.186410   1.4926   72.50 -0.2339 -0.0434  0.1905  1093.8154  0.147922 -439.075484 -439.067616 -439.066672 -439.107737  30.861 -1744.083454 -1755.143928 -1765.219840 -1621.188954
65604    gdb_65605               OC1(CC2NC2C1)C=O       3.52706    1.175250    1.155380   3.4951   71.77 -0.2498 -0.0335  0.2164  1121.0634  0.147805 -439.076096 -439.068032 -439.067088 -439.109198  31.160 -1744.467490 -1755.404972 -1765.480884 -1622.105745
65605    gdb_65606               OC1(CC2OC2C1)C=O       3.78430    1.187170    1.185090   3.4188   68.34 -0.2656 -0.0416  0.2240  1082.5901  0.135029 -458.962663 -458.954783 -458.953839 -458.995167  30.333 -1685.558200 -1695.722591 -1705.205507 -1569.558769
65606    gdb_65607               CC1(CC2CCC12)C#C       3.07822    1.265260    1.148460   0.7004   88.21 -0.2501  0.0545  0.3046  1181.1634  0.181804 -349.897640 -349.888779 -349.887835 -349.931142  34.890 -2054.098001 -2067.202899 -2079.057799 -1912.750971
65607    gdb_65608               CC1(CC2CCC12)C#N       3.09579    1.269180    1.155850   4.1591   82.62 -0.2851  0.0362  0.3213  1153.9532  0.171702 -366.006938 -365.998449 -365.997505 -366.040204  32.718 -1974.079308 -1986.528459 -1997.790363 -1838.961560
65608    gdb_65609               CC1(CC2CCN12)C#N       3.23007    1.290550    1.207210   5.1341   79.23 -0.2302  0.0260  0.2562  1111.0482  0.159903 -382.039448 -382.031155 -382.030210 -382.072446  31.877 -1845.875454 -1857.558417 -1868.226697 -1716.966908
65609    gdb_65610               CC1(CC2COC12)C#C       3.19546    1.301040    1.188490   1.5541   81.17 -0.2414  0.0426  0.2841  1119.1976  0.158053 -385.822847 -385.814268 -385.813323 -385.855869  33.137 -1870.831487 -1882.335610 -1893.003890 -1742.298191
65610    gdb_65611               CC1(CC2COC12)C#N       3.21291    1.306900    1.194440   3.8581   75.69 -0.2639  0.0236  0.2875  1092.3986  0.147914 -401.931017 -401.922802 -401.921858 -401.963883  30.985 -1790.104964 -1800.948320 -1811.024232 -1667.851151
65611    gdb_65612               CC1(CC2OCC12)C#C       3.26831    1.259720    1.183280   1.1168   80.94 -0.2444  0.0476  0.2920  1124.0668  0.158046 -385.819990 -385.811453 -385.810508 -385.853160  33.111 -1869.038694 -1880.569172 -1891.237452 -1740.598269
65612    gdb_65613               CC1(CC2OCC12)C#N       3.27300    1.268680    1.190920   2.5755   75.46 -0.2613  0.0286  0.2898  1095.9862  0.147881 -401.928258 -401.920092 -401.919148 -401.961177  30.969 -1788.373667 -1799.247771 -1809.323683 -1666.153112
65613    gdb_65614               CC1(CN2CCC12)C#N       3.23061    1.265690    1.185260   4.6082   79.18 -0.2294  0.0293  0.2587  1122.8043  0.160112 -382.039997 -382.031665 -382.030721 -382.073150  31.695 -1846.219957 -1857.878446 -1868.547354 -1717.408674
65614    gdb_65615               CC1(NC2CCC12)C#N       3.16495    1.306350    1.169890   3.2148   79.76 -0.2446  0.0237  0.2683  1123.7301  0.159964 -382.049533 -382.041136 -382.040192 -382.082400  32.353 -1852.203883 -1863.821584 -1874.490492 -1723.213133
65615    gdb_65616               CC1(NC2CNC12)C#N       3.23941    1.323470    1.192580   3.5223   76.63 -0.2365  0.0222  0.2587  1090.9738  0.148693 -398.089813 -398.081595 -398.080651 -398.122359  31.680 -1728.875774 -1739.716619 -1749.792531 -1606.060967
65616    gdb_65617               CC1(NC2COC12)C#C       3.27381    1.327640    1.206570   2.0004   78.10 -0.2322  0.0341  0.2663  1089.7576  0.146541 -401.864071 -401.855638 -401.854693 -401.896825  32.594 -1748.095747 -1758.802305 -1768.877590 -1625.771653
65617    gdb_65618               CC1(NC2COC12)C#N       3.28198    1.336750    1.212440   2.8541   72.69 -0.2537  0.0140  0.2677  1063.3517  0.136236 -417.970817 -417.962732 -417.961788 -418.003383  30.559 -1666.475651 -1676.511403 -1685.994319 -1550.410959
65618    gdb_65619               CC1(OC2CCC12)C#C       3.27587    1.294590    1.195890   1.7330   81.28 -0.2483  0.0307  0.2790  1123.0519  0.157735 -385.824335 -385.815769 -385.814825 -385.857356  33.344 -1871.765221 -1883.277501 -1893.946409 -1743.231297
65619    gdb_65620               CC1(OC2CCC12)C#N       3.27768    1.304760    1.201560   4.4176   75.78 -0.2709  0.0116  0.2825  1096.4247  0.147413 -401.931244 -401.923014 -401.922070 -401.964070  31.323 -1790.247409 -1801.081352 -1811.157264 -1667.968495
65620    gdb_65621               CC1(OC2CNC12)C#C       3.33412    1.320580    1.209250   2.4521   78.15 -0.2294  0.0306  0.2600  1092.7936  0.146270 -401.864362 -401.855920 -401.854976 -401.897067  32.776 -1748.278352 -1758.979263 -1769.055175 -1625.923510
65621    gdb_65622               CC1(OC2CNC12)C#N       3.34222    1.330040    1.216020   4.6264   72.72 -0.2473  0.0113  0.2586  1065.8851  0.136000 -417.971166 -417.963079 -417.962135 -418.003679  30.716 -1666.694652 -1676.729148 -1686.212064 -1550.596702
65622    gdb_65623               CC1(OC2COC12)C#C       3.37850    1.333180    1.229130   1.0528   74.29 -0.2523  0.0222  0.2744  1065.3738  0.133818 -421.746432 -421.738143 -421.737198 -421.779096  31.642 -1686.547154 -1696.455521 -1705.937810 -1570.904148
65623    gdb_65624               CC1(OC2COC12)C#N       3.38915    1.342380    1.234700   3.4562   68.90 -0.2752  0.0022  0.2774  1039.1326  0.123511 -437.851912 -437.843972 -437.843028 -437.884386  29.604 -1604.132632 -1613.370820 -1622.260740 -1494.747773
65624    gdb_65625               NC1(CC2CCC12)C#N       3.20692    1.271480    1.161710   3.0399   79.52 -0.2652  0.0256  0.2908  1128.9388  0.160833 -382.052959 -382.044595 -382.043651 -382.086003  32.244 -1854.353728 -1865.992138 -1876.661046 -1725.474047
65625    gdb_65626               NC1(CC2COC12)C#N       3.31814    1.314230    1.204050   3.8302   72.36 -0.2506  0.0113  0.2618  1065.7605  0.137018 -417.974989 -417.966971 -417.966027 -418.007590  30.466 -1669.093619 -1679.171413 -1688.654329 -1553.050890
65626    gdb_65627               NC1(CC2OCC12)C#N       3.36217    1.269800    1.180640   1.6724   72.24 -0.2555  0.0170  0.2724  1079.3691  0.136852 -417.973359 -417.965270 -417.964325 -418.006161  30.598 -1668.070779 -1678.104021 -1687.586309 -1552.154179
65627    gdb_65628               NC1(CN2CCC12)C#N       3.35508    1.265470    1.195770   3.6038   76.08 -0.2271  0.0178  0.2449  1097.6010  0.149247 -398.085381 -398.077161 -398.076217 -398.118574  31.193 -1726.094654 -1736.934244 -1747.010156 -1603.685846
65628    gdb_65629               OC1(CC2CCC12)C#C       3.29071    1.272130    1.153820   1.0092   81.32 -0.2532  0.0301  0.2833  1136.2052  0.158064 -385.825003 -385.816361 -385.815417 -385.858134  33.742 -1872.184397 -1883.648986 -1894.317894 -1743.719499
65629    gdb_65630               OC1(CC2CCC12)C#N       3.29076    1.280050    1.161000   3.3520   75.82 -0.2834  0.0104  0.2938  1109.0467  0.147876 -401.931851 -401.923614 -401.922669 -401.964769  31.591 -1790.628307 -1801.457857 -1811.533142 -1668.407124
65630    gdb_65631               OC1(CC2CNC12)C#N       3.29964    1.310520    1.177010   3.2128   72.64 -0.2345  0.0088  0.2432  1079.3971  0.136351 -417.968564 -417.960415 -417.959471 -418.001187  31.089 -1665.061874 -1675.057464 -1684.540380 -1549.032949
65631    gdb_65632               OC1(CC2COC12)C#C       3.36210    1.303210    1.195160   2.6899   74.38 -0.2406  0.0182  0.2589  1080.0453  0.134103 -421.743281 -421.734825 -421.733881 -421.776449  32.018 -1684.569873 -1694.373446 -1703.856362 -1569.243132
65632    gdb_65633               OC1(CC2COC12)C#N       3.37414    1.309440    1.202390   3.5135   68.98 -0.2629 -0.0021  0.2608  1053.4617  0.123843 -437.848827 -437.840773 -437.839829 -437.881855  29.908 -1602.196767 -1611.363418 -1620.253338 -1493.159548
65633    gdb_65634               OC1(CC2OCC12)C#C       3.46109    1.270500    1.172990   2.2091   73.92 -0.2430  0.0221  0.2651  1086.6722  0.134113 -421.746174 -421.737798 -421.736854 -421.779163  32.060 -1686.385257 -1696.239031 -1705.721947 -1570.946191
65634    gdb_65635               OC1(CC2OCC12)C#N       3.46130    1.278320    1.180860   1.6764   68.58 -0.2593  0.0018  0.2611  1059.3955  0.123895 -437.851987 -437.844011 -437.843067 -437.884722  29.930 -1604.179695 -1613.395292 -1622.285213 -1494.958616
65635    gdb_65636               OC1(CN2CCC12)C#C       3.40459    1.263320    1.192300   1.6467   77.90 -0.2164  0.0222  0.2386  1106.6680  0.146615 -401.858924 -401.850488 -401.849544 -401.892155  32.558 -1744.865958 -1755.570634 -1765.646546 -1622.841185
65636    gdb_65637               OC1(CN2CCC12)C#N       3.44650    1.276420    1.187730   3.5401   72.53 -0.2320  0.0017  0.2337  1080.5641  0.136132 -417.963678 -417.955512 -417.954568 -417.997111  30.615 -1661.995865 -1671.980788 -1681.463704 -1546.475223
65637    gdb_65638               CC1(CC2CCC12)C=O       3.35878    1.182890    1.096820   2.8737   82.56 -0.2422 -0.0163  0.2259  1199.8547  0.181972 -387.077524 -387.068722 -387.067778 -387.111328  33.561 -2030.300977 -2043.442270 -2055.297170 -1888.887431
65638    gdb_65639               CC1(CC2CCN12)C=O       3.06490    1.332890    1.184680   3.2468   79.34 -0.2187 -0.0164  0.2023  1126.0861  0.170112 -403.114974 -403.106305 -403.105361 -403.148753  32.763 -1905.197018 -1917.532590 -1928.794494 -1770.145158
65639    gdb_65640               CC1(CC2COC12)C=O       3.01887    1.358700    1.181600   1.4768   75.81 -0.2459 -0.0269  0.2190  1102.6188  0.158337 -423.002794 -422.994360 -422.993416 -423.036063  31.688 -1847.073997 -1858.668480 -1869.337388 -1718.439672
65640    gdb_65641               CC1(CC2OCC12)C=O       3.47980    1.196300    1.121740   1.4547   75.39 -0.2477 -0.0256  0.2220  1142.2197  0.158034 -422.999219 -422.990675 -422.989731 -423.032992  31.868 -1844.830652 -1856.356110 -1867.025018 -1716.512591
65641    gdb_65642               CC1(NC2COC12)C=O       2.91239    1.377650    1.275230   2.1513   72.53 -0.2349 -0.0337  0.2012  1064.1870  0.146290 -439.041478 -439.033026 -439.032082 -439.074794  31.453 -1722.744383 -1733.438392 -1743.514304 -1600.516925
65642    gdb_65643               CC1(OC2CCC12)C=O       2.96408    1.314220    1.256230   2.1101   75.30 -0.2387 -0.0275  0.2113  1102.4426  0.157597 -423.005576 -422.996961 -422.996017 -423.039184  32.238 -1848.819727 -1860.300631 -1870.969539 -1720.398127
65643    gdb_65644               CC1(OC2CNC12)C=O       3.04922    1.324040    1.271550   2.1787   72.09 -0.2336 -0.0281  0.2055  1074.5332  0.146190 -439.044725 -439.036215 -439.035270 -439.078191  31.621 -1724.781905 -1735.439518 -1745.514802 -1602.648573
65644    gdb_65645               CC1(OC2COC12)C=O       3.11388    1.326110    1.289850   1.8847   68.33 -0.2457 -0.0362  0.2095  1049.9550  0.133695 -458.926050 -458.917694 -458.916750 -458.959489  30.536 -1662.583213 -1672.448909 -1681.931825 -1547.170503
65645    gdb_65646               OC1(CC2CCC12)C=O       3.59438    1.201800    1.117570   2.3415   76.12 -0.2591 -0.0348  0.2244  1147.6310  0.158825 -423.011098 -423.002873 -423.001929 -423.044185  31.791 -1852.284831 -1864.010464 -1874.679372 -1723.536300
65646    gdb_65647               OC1(CC2COC12)C=O       3.14959    1.391440    1.215680   2.7215   68.43 -0.2515 -0.0324  0.2191  1046.2365  0.134986 -458.931883 -458.923942 -458.922998 -458.964726  30.041 -1666.243473 -1676.369586 -1685.852502 -1550.456767
65647    gdb_65648               OC1(CC2OCC12)C=O       3.74153    1.210750    1.130320   1.9866   68.88 -0.2507 -0.0439  0.2068  1097.1153  0.134874 -458.931418 -458.923470 -458.922525 -458.964195  30.146 -1665.951681 -1676.073401 -1685.555690 -1550.123560
65648    gdb_65649               OC1(CN2CCC12)C=O       3.70055    1.214880    1.132240   1.2596   72.48 -0.2268 -0.0420  0.1849  1119.8620  0.147398 -439.044265 -439.036228 -439.035284 -439.077242  30.686 -1724.493251 -1735.447676 -1745.523588 -1602.053067
65649    gdb_65650                CC1(CC1)OC2CCC2       3.62812    0.969910    0.857270   0.9686   86.72 -0.2408  0.0850  0.3258  1458.2019  0.204582 -388.263919 -388.254438 -388.253494 -388.298764  36.289 -2146.922897 -2161.415217 -2174.456109 -1992.791626
65650    gdb_65651                CC1(CC1)OC2COC2       3.78463    0.966320    0.855570   2.3126   78.97 -0.2455  0.0701  0.3156  1406.9207  0.180777 -424.180012 -424.170722 -424.169778 -424.214881  34.464 -1957.937267 -1970.771708 -1982.626608 -1816.935994
65651    gdb_65652                CC1(CC1)CC2CCC2       3.37055    0.881560    0.851070   0.1662   92.87 -0.2583  0.0828  0.3412  1543.5070  0.229055 -352.339804 -352.330088 -352.329143 -352.374906  37.494 -2330.874650 -2346.997239 -2361.223496 -2163.789711
65652    gdb_65653                CC1(CC2CCC2)CO1       3.65136    0.902420    0.809430   1.6450   86.06 -0.2581  0.0829  0.3411  1514.2455  0.205067 -388.266295 -388.256788 -388.255844 -388.301310  35.874 -2148.413858 -2162.889864 -2175.930756 -1994.389264
65653    gdb_65654                CC1(CC2CCO2)CC1       3.68727    0.937400    0.838150   1.6072   86.29 -0.2403  0.0818  0.3221  1477.4686  0.205379 -388.264403 -388.254898 -388.253954 -388.299386  35.733 -2147.226611 -2161.703872 -2174.744764 -1993.181937
65654    gdb_65655                CC1(CC2CCO2)CO1       3.78378    0.935600    0.838280   2.4540   78.74 -0.2494  0.0753  0.3247  1432.4707  0.181196 -424.191053 -424.181706 -424.180762 -424.226256  34.182 -1964.865593 -1977.664267 -1989.519167 -1824.073909
65655    gdb_65656                CC1(CC1)CC2COC2       3.44425    0.886630    0.845840   2.0007   85.15 -0.2409  0.0753  0.3161  1491.9516  0.205341 -388.257801 -388.248224 -388.247279 -388.293137  35.676 -2143.083797 -2157.515877 -2170.556141 -1989.260633
65656    gdb_65657                CC1(CC2COC2)CO1       3.83226    0.900390    0.805960   2.1727   78.20 -0.2447  0.0686  0.3132  1460.2809  0.181348 -424.184223 -424.174889 -424.173945 -424.219361  34.015 -1960.579707 -1973.386538 -1985.241438 -1819.747235
65657    gdb_65658              C1CC(C1)CC2(CC2)O       3.55079    0.881540    0.852960   1.3523   85.70 -0.2522  0.0661  0.3183  1497.0459  0.205337 -388.265160 -388.255702 -388.254758 -388.300023  36.382 -2147.701636 -2162.208389 -2175.249281 -1993.581660
65658    gdb_65659                OC1(CC2CCO2)CC1       3.62537    0.914680    0.867860   2.8268   78.26 -0.2307  0.0633  0.2940  1428.9694  0.181113 -424.185687 -424.176157 -424.175212 -424.220979  35.009 -1961.498380 -1974.182220 -1986.036492 -1820.762544
65659    gdb_65660                C1CC1(CC2COC2)O       3.60557    0.896040    0.848220   2.5282   78.08 -0.2385  0.0618  0.3003  1442.0505  0.180971 -424.181392 -424.171702 -424.170758 -424.217336  34.947 -1958.803229 -1971.386667 -1983.241567 -1818.476529
65660    gdb_65661               CC1(CC=O)C2CC1C2       3.23281    1.178040    1.039780   2.6549   83.36 -0.2459 -0.0212  0.2246  1224.9049  0.182091 -387.042334 -387.033631 -387.032687 -387.076397  33.340 -2008.218935 -2021.422352 -2033.277252 -1866.967914
65661    gdb_65662               CC1(CC=O)C2CC1O2       3.51229    1.109170    0.978280   3.0143   76.28 -0.2475 -0.0203  0.2272  1235.5259  0.156913 -422.960619 -422.951910 -422.950966 -422.994666  32.527 -1820.608804 -1832.030723 -1842.699631 -1692.462682
65662    gdb_65663               CC1(CC=O)C2CN1C2       3.22577    1.236920    1.092360   3.6022   79.78 -0.2314 -0.0216  0.2098  1171.7785  0.170490 -403.067171 -403.058575 -403.057631 -403.101080  32.571 -1875.200205 -1887.581585 -1898.843489 -1740.229922
65663    gdb_65664               CC1(NC=O)C2CC1C2       2.97964    1.367200    1.224090   3.4467   79.83 -0.2475  0.0314  0.2789  1107.5760  0.171576 -403.121680 -403.113275 -403.112331 -403.154720  32.662 -1909.405093 -1921.906327 -1933.168231 -1773.889504
65664    gdb_65665               CC1(NC=O)C2CC1O2       3.59156    1.237720    1.062270   2.7239   73.88 -0.2453  0.0246  0.2699  1144.6995  0.147041 -439.035698 -439.027446 -439.026502 -439.069263  31.421 -1719.117381 -1729.936891 -1740.012804 -1597.046173
65665    gdb_65666               CC1(OC=N)C2CC1C2       3.30385    1.242890    1.059010   3.4776   81.68 -0.2568  0.0258  0.2826  1196.3791  0.170968 -403.094520 -403.086090 -403.085146 -403.127673  32.622 -1892.361949 -1904.847495 -1916.109399 -1756.917268
65666    gdb_65667               CC1(OC=N)C2CC1O2       2.99618    1.462590    1.292490   1.5581   72.77 -0.2395  0.0255  0.2649  1043.8582  0.146484 -439.009837 -439.001653 -439.000709 -439.042496  31.443 -1702.889371 -1713.751552 -1723.827464 -1580.249640
65667    gdb_65668               CC1(OC=O)C2CC1C2       3.29383    1.244340    1.056490   4.1854   76.60 -0.2708  0.0085  0.2793  1173.1620  0.158737 -422.997794 -422.989545 -422.988601 -423.030706  31.643 -1843.936452 -1855.647024 -1866.315932 -1715.078106
65668    gdb_65669               CC1(OC=O)C2CC1O2       3.11382    1.365180    1.087230   5.2335   69.92 -0.2619  0.0167  0.2786  1111.4764  0.133887 -458.906945 -458.898782 -458.897838 -458.939880  30.715 -1650.594654 -1660.581459 -1670.064375 -1534.865679
65669    gdb_65670               OC1(CC=O)C2CC1C2       3.79560    1.095390    0.988590   2.7329   76.42 -0.2486 -0.0188  0.2298  1229.2140  0.158124 -422.976953 -422.968522 -422.967578 -423.010516  32.278 -1830.858536 -1842.454903 -1853.123811 -1702.408699
65670    gdb_65671               OC1(CC=O)C2CC1O2       3.77892    1.095640    0.980610   4.1474   69.17 -0.2460 -0.0152  0.2308  1202.5894  0.133024 -458.890326 -458.881922 -458.880978 -458.923813  31.447 -1640.166081 -1650.001658 -1659.484574 -1524.783492
65671    gdb_65672               CC1(CC=O)C2CCC12       4.02433    0.928570    0.902790   2.9478   83.22 -0.2431 -0.0197  0.2234  1375.3083  0.181213 -387.071869 -387.062728 -387.061784 -387.106141  34.370 -2026.752414 -2039.680981 -2051.535881 -1885.632542
65672    gdb_65673               CC1(CC=O)C2CCN12       4.04615    0.966430    0.940490   3.6085   79.64 -0.2295 -0.0179  0.2116  1321.2444  0.169598 -403.112416 -403.103396 -403.102452 -403.146630  33.546 -1903.591850 -1915.707166 -1926.969070 -1768.812957
65673    gdb_65674               CC1(CC=O)C2COC12       4.20629    0.933300    0.905440   2.7076   75.98 -0.2428 -0.0256  0.2172  1328.7727  0.157070 -422.987001 -422.978082 -422.977138 -423.021142  32.818 -1837.163747 -1848.453889 -1859.122797 -1709.076610
65674    gdb_65675               CC1(NC=O)C2CCC12       3.40727    1.128780    1.105850   3.4674   79.82 -0.2432  0.0295  0.2727  1205.4550  0.170976 -403.144401 -403.135595 -403.134651 -403.177954  33.545 -1923.662725 -1935.912328 -1947.174232 -1788.469048
65675    gdb_65676               CC1(NC=O)C2COC12       3.42142    1.164250    1.105770   2.3321   72.48 -0.2379  0.0217  0.2597  1154.8325  0.146750 -439.059225 -439.050605 -439.049660 -439.092951  31.998 -1733.880786 -1744.469372 -1754.544657 -1611.910606
65676    gdb_65677               CC1(OC=N)C2CCC12       3.96849    1.005980    0.956650   3.5461   81.66 -0.2536  0.0247  0.2782  1314.4794  0.170246 -403.113954 -403.105113 -403.104168 -403.147490  33.599 -1904.556958 -1916.784599 -1928.045875 -1769.352614
65677    gdb_65678               CC1(OC=N)C2COC12       4.14882    1.013760    0.956280   3.4481   74.21 -0.2453  0.0173  0.2626  1266.8717  0.146054 -439.027623 -439.018984 -439.018040 -439.061134  32.053 -1714.050246 -1724.626910 -1734.702822 -1591.945152
65678    gdb_65679               CC1(OC=O)C2CCC12       3.95117    1.005870    0.953070   4.2318   76.57 -0.2648  0.0063  0.2711  1290.2964  0.158007 -423.017183 -423.008526 -423.007582 -423.050468  32.614 -1856.103224 -1867.557773 -1878.226681 -1727.478939
65679    gdb_65680               CC1(OC=O)C2COC12       4.14551    1.011680    0.951890   3.3229   69.22 -0.2509 -0.0018  0.2491  1243.4913  0.133811 -458.930411 -458.921957 -458.921013 -458.963669  31.069 -1665.319780 -1675.123980 -1684.606896 -1549.793490
65680    gdb_65681               OC1(CC=O)C2CCC12       3.76072    0.988970    0.948310   2.0087   75.88 -0.2439 -0.0239  0.2200  1301.4670  0.157352 -422.999497 -422.990475 -422.989531 -423.033909  33.331 -1845.005099 -1856.230608 -1866.899516 -1717.088017
65681    gdb_65682               OC1(CC=O)C2COC12       4.02682    0.983110    0.953570   2.9267   68.48 -0.2364 -0.0233  0.2131  1257.8868  0.133699 -458.915105 -458.906605 -458.905661 -458.949051  31.265 -1655.715127 -1665.490462 -1674.973378 -1540.620564
65682    gdb_65683              CC1(CC(=O)C1)NC=O       3.32006    1.043110    0.988070   3.9263   73.00 -0.2482 -0.0269  0.2214  1245.9112  0.145182 -439.121823 -439.112630 -439.111686 -439.156288  33.865 -1773.161594 -1783.390618 -1793.466530 -1651.655144
65683    gdb_65684              CC1(CC(=O)C1)OC=N       3.69763    0.935120    0.874960   2.7669   75.10 -0.2539 -0.0323  0.2216  1353.7806  0.144576 -439.092115 -439.082941 -439.081997 -439.126557  33.765 -1754.519557 -1764.760503 -1774.836415 -1632.998674
65684    gdb_65685              CC1(CC(=O)C1)OC=O       3.66560    0.935240    0.871290   2.4746   70.10 -0.2602 -0.0384  0.2217  1330.3617  0.132324 -458.994537 -458.985547 -458.984603 -459.028710  32.785 -1705.559422 -1715.027278 -1724.510194 -1590.607303
65685    gdb_65686              CC1(CC=O)CC(=N)O1       3.56839    0.962630    0.889160   1.4528   74.38 -0.2574 -0.0337  0.2238  1334.3524  0.145083 -439.102295 -439.093090 -439.092146 -439.137134  33.317 -1760.907598 -1771.129092 -1781.205004 -1639.635836
65686    gdb_65687              CC1(CC(=O)C1)CC=O       4.04152    0.853450    0.824040   0.5769   76.51 -0.2508 -0.0342  0.2166  1416.0235  0.155445 -423.046957 -423.037424 -423.036480 -423.082407  34.564 -1874.786676 -1885.691528 -1896.360436 -1747.520949
65687    gdb_65688              CC1(CC=O)CC(=O)N1       3.75400    0.913860    0.858280   1.4432   73.59 -0.2566 -0.0367  0.2199  1359.5197  0.145052 -439.121013 -439.111639 -439.110695 -439.156124  33.815 -1772.653312 -1782.768757 -1792.844669 -1651.552232
65688    gdb_65689              CC1(CC=O)CC(=O)O1       3.60032    0.961680    0.888950   3.0130   69.22 -0.2620 -0.0373  0.2247  1311.3547  0.133012 -459.006709 -458.997664 -458.996720 -459.041450  32.329 -1713.197461 -1722.630804 -1732.113720 -1598.601768
65689    gdb_65690              C1C(=O)CC1(CC=O)O       2.77861    1.122820    0.948610   3.2638   68.95 -0.2479 -0.0332  0.2147  1242.6605  0.131840 -458.973486 -458.964229 -458.963284 -459.008550  33.449 -1692.349730 -1701.650041 -1711.132329 -1577.956722
65690    gdb_65691                CC1(CC1C#C)NC=O       2.59142    1.187320    1.040240   3.7960   79.94 -0.2399  0.0220  0.2619  1225.2385  0.145127 -401.930010 -401.920409 -401.919465 -401.964527  35.384 -1789.473063 -1799.446691 -1809.522603 -1668.255267
65691    gdb_65692                CC1(CC1C#C)OC=N       3.06675    0.970000    0.918950   2.7602   81.73 -0.2485  0.0156  0.2640  1350.4210  0.144526 -401.900565 -401.890970 -401.890025 -401.935091  35.317 -1770.996060 -1780.973453 -1791.048738 -1649.783912
65692    gdb_65693                CC1(CC1C#C)OC=O       3.06052    0.968780    0.917070   3.5517   76.57 -0.2581 -0.0024  0.2557  1327.2312  0.132232 -421.803063 -421.793626 -421.792682 -421.837405  34.344 -1722.083616 -1731.271603 -1740.754519 -1607.493570
65693    gdb_65694                CC1(CC1C#N)NC=O       2.60296    1.204690    1.055730   6.5524   74.25 -0.2646  0.0079  0.2725  1189.2036  0.134873 -418.037225 -418.027986 -418.027042 -418.071600  33.248 -1708.147269 -1717.458875 -1726.941791 -1593.217741
65694    gdb_65695                CC1(CC1C#N)OC=N       3.10719    0.970000    0.922580   0.9098   76.31 -0.2769  0.0013  0.2783  1321.3431  0.134213 -418.007316 -417.998069 -417.997125 -418.041742  33.202 -1689.379102 -1698.685688 -1708.168604 -1574.481577
65695    gdb_65696                CC1(CC1C#N)OC=O       3.10260    0.968210    0.920190   2.1115   71.25 -0.2918 -0.0169  0.2750  1298.7578  0.121909 -437.908952 -437.899877 -437.898933 -437.943130  32.248 -1639.925746 -1648.451710 -1657.341630 -1531.610162
65696    gdb_65697                CC1(CC=O)CC1C#C       4.50385    0.807730    0.767050   2.1441   84.11 -0.2415 -0.0272  0.2143  1493.5068  0.155366 -385.857914 -385.847950 -385.847006 -385.893223  36.201 -1892.836345 -1903.471368 -1914.140276 -1765.738162
65697    gdb_65698                CC1(CC=O)CC1C#N       4.52143    0.810010    0.769300   2.9565   78.29 -0.2619 -0.0394  0.2225  1461.5953  0.145188 -401.965240 -401.955655 -401.954711 -402.000396  34.027 -1811.580205 -1821.563873 -1831.639785 -1690.763387
65698    gdb_65699                CC1(CC=O)NC1C#C       4.20755    0.899390    0.832280   2.8096   80.59 -0.2453 -0.0389  0.2064  1387.8875  0.144135 -401.897246 -401.887424 -401.886480 -401.932704  35.220 -1768.913358 -1778.748307 -1788.824219 -1648.286048
65699    gdb_65700                CC1(CC=O)NC1C#N       4.12946    0.920350    0.849910   4.5747   74.68 -0.2704 -0.0547  0.2156  1340.5975  0.133868 -418.003265 -417.993830 -417.992885 -418.038303  33.128 -1686.837063 -1696.025678 -1705.507966 -1572.323573
65700    gdb_65701                CC1(CC=O)OC1C#C       5.05664    0.816070    0.771460   2.6282   76.96 -0.2512 -0.0316  0.2196  1450.2549  0.131158 -421.782281 -421.772526 -421.771582 -421.817622  34.602 -1709.042724 -1718.031163 -1727.514079 -1595.079560
65701    gdb_65702                CC1(CC=O)OC1C#N       5.05448    0.818920    0.773610   2.0378   71.36 -0.2676 -0.0454  0.2222  1418.8564  0.120759 -437.885719 -437.876304 -437.875360 -437.920943  32.588 -1625.346829 -1633.659441 -1642.549361 -1517.687620
65702    gdb_65703                OC1(CC=O)CC1C#C       4.82296    0.838810    0.791710   3.1141   76.88 -0.2429 -0.0232  0.2197  1421.0565  0.131382 -421.783533 -421.773728 -421.772783 -421.818980  35.080 -1709.828366 -1718.785429 -1728.267718 -1595.931717
65703    gdb_65704                OC1(CC=O)CC1C#N       4.85405    0.840990    0.793120   1.2471   71.25 -0.2577 -0.0360  0.2217  1391.2929  0.120940 -437.888733 -437.879156 -437.878212 -437.924422  33.099 -1627.238141 -1635.449096 -1644.339016 -1519.870724
65704    gdb_65705                CC1(CC1C=O)NC=O       2.36995    1.170630    0.994870   5.8739   75.01 -0.2491 -0.0238  0.2254  1257.1297  0.145300 -439.107865 -439.098343 -439.097398 -439.142672  34.177 -1764.402823 -1774.425397 -1784.500682 -1643.110981
65705    gdb_65706                CC1(CC1C=O)OC=N       2.61724    0.998820    0.882200   2.1348   76.79 -0.2582 -0.0324  0.2258  1371.8463  0.144588 -439.078629 -439.069097 -439.068153 -439.113540  34.105 -1746.056970 -1756.073269 -1766.149181 -1624.830389
65706    gdb_65707                CC1(CC1C=O)OC=O       2.60827    0.997620    0.878720   3.6253   71.68 -0.2640 -0.0382  0.2258  1350.3285  0.132295 -458.980589 -458.971231 -458.970287 -459.015280  33.146 -1696.806926 -1706.043859 -1715.526775 -1582.179857
65707    gdb_65708                CC1(CC=O)CC1C=O       4.20265    0.756750    0.739550   2.2059   78.93 -0.2515 -0.0385  0.2129  1547.4612  0.155668 -423.035973 -423.026120 -423.025176 -423.071648  34.896 -1867.894118 -1878.598166 -1889.267074 -1740.769579
65708    gdb_65709                CC1(CC=O)CN1C=O       3.27376    0.906710    0.865860   2.0483   74.74 -0.2549 -0.0360  0.2190  1379.7651  0.144373 -439.090400 -439.080736 -439.079792 -439.125985  33.748 -1753.443379 -1763.376846 -1773.452758 -1632.639739
65709    gdb_65710                CC1(CC=O)NC1C=O       3.73688    0.874590    0.815330   3.1175   74.90 -0.2503 -0.0528  0.1976  1414.7611  0.144303 -439.076613 -439.066876 -439.065932 -439.112223  34.052 -1744.791912 -1754.679571 -1764.755483 -1624.003960
65710    gdb_65711                CC1(CC=O)OC1C=O       4.69304    0.837770    0.788420   2.9335   71.68 -0.2587 -0.0556  0.2031  1418.6636  0.131280 -458.958632 -458.948990 -458.948046 -458.994115  33.315 -1683.028711 -1692.087431 -1701.570347 -1568.898629
65711    gdb_65712                OC1(CC=O)CC1C=O       4.37536    0.778430    0.747920   2.4138   71.76 -0.2483 -0.0398  0.2085  1493.4558  0.131691 -458.960012 -458.950301 -458.949357 -458.995762  33.877 -1683.894674 -1692.910095 -1702.393011 -1569.932137
65712    gdb_65713               CC1(CC2CC12)NC=O       3.45218    1.172380    1.113480   3.6527   79.28 -0.2453  0.0298  0.2752  1179.5928  0.170709 -403.146766 -403.137962 -403.137018 -403.180041  33.820 -1925.146784 -1937.397642 -1948.659546 -1789.778660
65713    gdb_65714               CC1(CC2CC12)OC=N       3.65987    1.077330    0.993820   3.3814   81.34 -0.2525  0.0249  0.2775  1270.3399  0.170134 -403.117267 -403.108504 -403.107560 -403.150620  33.696 -1906.635896 -1918.912482 -1930.174386 -1771.316717
65714    gdb_65715               CC1(CC2CC12)OC=O       3.65262    1.075430    0.989170   4.1553   76.22 -0.2683  0.0072  0.2755  1247.8489  0.157897 -423.020320 -423.011741 -423.010796 -423.053411  32.717 -1858.071719 -1869.575214 -1880.243495 -1729.325698
65715    gdb_65716               CC1(CC2NC12)NC=O       3.48509    1.179970    1.120600   4.4961   76.01 -0.2373  0.0277  0.2650  1153.6506  0.159179 -419.185111 -419.176422 -419.175478 -419.218352  33.096 -1800.604445 -1812.038287 -1822.707195 -1671.592360
65716    gdb_65717               CC1(CC2NC12)OC=N       3.74534    1.076740    0.995770   2.5464   77.90 -0.2409  0.0232  0.2641  1246.4045  0.158611 -419.156418 -419.147745 -419.146801 -419.189762  32.993 -1782.599329 -1794.043211 -1804.712119 -1653.651877
65717    gdb_65718               CC1(CC2NC12)OC=O       3.74614    1.073560    0.990650   3.5891   72.84 -0.2472  0.0052  0.2524  1224.2258  0.146372 -439.059320 -439.050835 -439.049891 -439.092396  32.010 -1733.940399 -1744.613699 -1754.689612 -1611.562339
65718    gdb_65719               CC1(CC2OC12)NC=O       3.50541    1.183370    1.124190   3.3636   71.89 -0.2537  0.0212  0.2750  1131.9444  0.146277 -439.068596 -439.059966 -439.059022 -439.101873  32.401 -1739.761172 -1750.343484 -1760.419396 -1617.509242
65719    gdb_65720               CC1(CC2OC12)OC=N       3.78830    1.075660    0.995890   2.5464   73.77 -0.2628  0.0174  0.2801  1226.5896  0.145723 -439.039218 -439.030607 -439.029663 -439.072604  32.284 -1721.326213 -1731.920447 -1741.996359 -1599.142681
65720    gdb_65721               CC1(CC2OC12)OC=O       3.78993    1.072180    0.990590   2.6354   68.80 -0.2729 -0.0012  0.2718  1204.5646  0.133488 -458.941851 -458.933432 -458.932488 -458.974953  31.299 -1672.498483 -1682.324646 -1691.807562 -1556.874302
65721    gdb_65722               CC1(CC=O)CC2CC12       3.85536    0.980380    0.924980   2.8699   82.64 -0.2449 -0.0198  0.2250  1335.0859  0.180867 -387.072178 -387.063062 -387.062117 -387.106260  34.573 -2026.946314 -2039.890569 -2051.744842 -1885.707216
65722    gdb_65723               CC1(CC=O)CC2CN12       3.90037    1.009370    0.950430   3.2888   79.12 -0.2398 -0.0233  0.2165  1291.2431  0.169120 -403.111952 -403.102938 -403.101993 -403.146084  33.777 -1903.300685 -1915.419767 -1926.681043 -1768.470337
65723    gdb_65724               CC1(CC=O)CC2NC12       3.92626    0.981650    0.926590   3.3690   79.42 -0.2371 -0.0205  0.2166  1310.6252  0.169507 -403.111491 -403.102530 -403.101586 -403.145439  33.781 -1903.011404 -1915.163743 -1926.425647 -1768.065593
65724    gdb_65725               CC1(CC=O)CC2OC12       3.97008    0.984240    0.929300   2.2348   75.33 -0.2518 -0.0256  0.2262  1287.1093  0.156651 -422.995171 -422.986266 -422.985322 -423.029229  33.067 -1842.290495 -1853.589422 -1864.258330 -1714.151275
65725    gdb_65726               CC1(CC=O)CN2CC12       3.94015    0.986550    0.927230   2.1707   78.81 -0.2417 -0.0257  0.2160  1310.7841  0.169421 -403.108455 -403.099480 -403.098536 -403.142489  33.564 -1901.106286 -1913.249841 -1924.511745 -1766.214442
65726    gdb_65727               CC1(CC=O)OC2CC12       4.00199    1.029110    0.966470   3.4675   75.65 -0.2403 -0.0212  0.2191  1263.3516  0.156563 -422.995015 -422.986116 -422.985171 -423.028977  33.236 -1842.192604 -1853.495296 -1864.163577 -1713.993143
65727    gdb_65728               CC1(CN2CC12)NC=O       3.48304    1.190590    1.125980   3.4373   75.48 -0.2371  0.0228  0.2599  1151.3214  0.159150 -419.182811 -419.174128 -419.173184 -419.216057  32.871 -1799.161174 -1810.598781 -1821.267689 -1670.152227
65728    gdb_65729               CC1(CN2CC12)OC=N       3.72453    1.086350    0.996020   3.8806   77.67 -0.2422  0.0185  0.2607  1246.8706  0.158434 -419.152274 -419.143636 -419.142692 -419.185578  32.784 -1779.998932 -1791.464776 -1802.133684 -1651.026380
65729    gdb_65730               CC1(CN2CC12)OC=O       3.70698    1.085990    0.991900   4.4323   72.61 -0.2508  0.0002  0.2510  1224.0307  0.146199 -439.055007 -439.046557 -439.045613 -439.088045  31.798 -1731.233953 -1741.929216 -1752.005128 -1608.832047
65730    gdb_65731               OC1(CC=O)CC2CC12       3.49445    1.118030    1.012580   3.2899   75.27 -0.2427 -0.0192  0.2235  1219.2573  0.157514 -423.003528 -422.994668 -422.993724 -423.037626  33.267 -1847.534588 -1858.861753 -1869.530661 -1719.420468
65731    gdb_65732               OC1(CC=O)CC2NC12       3.66843    1.094960    0.999010   3.7760   71.85 -0.2425 -0.0199  0.2226  1207.9009  0.146436 -439.045260 -439.036703 -439.035759 -439.079512  32.027 -1725.117622 -1735.745742 -1745.821654 -1603.477513
65732    gdb_65733               OC1(CC=O)CC2OC12       3.66683    1.104520    1.006140   2.0678   67.93 -0.2484 -0.0259  0.2225  1182.5545  0.133518 -458.926686 -458.918175 -458.917231 -458.960951  31.397 -1662.982309 -1672.750741 -1682.233657 -1548.087921
65733    gdb_65734               OC1(CC=O)CN2CC12       4.28602    0.989220    0.946260   1.8120   72.01 -0.2484 -0.0260  0.2224  1262.8793  0.145693 -439.038547 -439.029823 -439.028878 -439.072421  32.365 -1720.905154 -1731.428480 -1741.503765 -1599.027846
65734    gdb_65735                CC1(CC=CC1)NC=O       2.84378    1.262050    1.165960   3.4767   80.03 -0.2417  0.0167  0.2584  1159.7478  0.171160 -403.190895 -403.182018 -403.181074 -403.224365  33.893 -1952.838128 -1965.043178 -1976.305083 -1817.592369
65735    gdb_65736                CC1(CC=CC1)OC=O       3.41990    1.039450    1.004700   4.2149   77.10 -0.2557  0.0037  0.2594  1259.2981  0.158266 -423.064989 -423.056260 -423.055316 -423.098493  32.806 -1886.101919 -1897.511287 -1908.180195 -1757.615058
65736    gdb_65737                CC1(CC=O)CC=CC1       3.62708    0.973960    0.937580   2.7766   83.42 -0.2449 -0.0207  0.2241  1334.6617  0.181338 -387.115749 -387.106538 -387.105594 -387.150202  34.581 -2054.287508 -2067.172151 -2079.027051 -1913.281216
65737    gdb_65738                CC1(CC=O)CN=CO1       3.51424    1.051380    1.001590   1.1162   72.14 -0.2509 -0.0299  0.2210  1230.5499  0.146269 -439.113680 -439.104738 -439.103794 -439.148514  31.945 -1768.051788 -1778.438317 -1788.514229 -1646.776889
65738    gdb_65739                CC1(CN=CO1)OC=N       3.13100    1.196750    1.101380   3.3433   70.57 -0.2684  0.0092  0.2776  1157.4218  0.135445 -455.163090 -455.154574 -455.153630 -455.196691  31.066 -1650.452836 -1660.217504 -1669.700420 -1534.781592
65739    gdb_65740                CC1(CN=CO1)OC=O       3.07723    1.207740    1.099600   3.6327   65.66 -0.2732 -0.0032  0.2700  1133.6005  0.123053 -475.064859 -475.056486 -475.055541 -475.098280  30.162 -1601.082938 -1610.048787 -1618.938079 -1492.036307
65740    gdb_65741                OC1(CC=O)CC=CC1       3.38306    1.052230    0.981140   3.3760   76.39 -0.2415 -0.0172  0.2243  1260.5633  0.157678 -423.046267 -423.037304 -423.036360 -423.080795  33.416 -1874.353695 -1885.616227 -1896.285135 -1746.509404
65741    gdb_65742                CC1(CC=O)CCC1=O       2.77210    1.141880    1.000830   3.9770   76.20 -0.2449 -0.0321  0.2128  1252.6117  0.156034 -423.047953 -423.038290 -423.037346 -423.083346  34.453 -1875.411675 -1886.234951 -1896.903859 -1748.110180
65742    gdb_65743                CC1(CC=O)CNC1=O       2.70915    1.162130    1.026370   4.9337   72.86 -0.2455 -0.0230  0.2224  1217.8285  0.145645 -439.118741 -439.109259 -439.108315 -439.153650  33.568 -1771.227611 -1781.275285 -1791.351197 -1649.999775
65743    gdb_65744                CC1(CC=O)COC1=N       2.76775    1.142180    1.017520   3.2984   73.16 -0.2495 -0.0257  0.2237  1224.4763  0.145664 -439.094344 -439.085065 -439.084121 -439.129095  33.050 -1755.918274 -1766.093333 -1776.169245 -1634.591292
65744    gdb_65745                CC1(CC=O)COC1=O       2.77726    1.150380    1.024780   3.6940   68.26 -0.2589 -0.0345  0.2244  1202.5520  0.133666 -458.997997 -458.988857 -458.987912 -459.032702  32.015 -1707.730603 -1717.104332 -1726.586621 -1593.112319
65745    gdb_65746                CC1(CC=O)NCC1=O       2.77245    1.187930    1.081030   1.0672   73.55 -0.2435 -0.0489  0.1946  1182.6889  0.144891 -439.087872 -439.078418 -439.077474 -439.122655  33.616 -1751.857036 -1761.922280 -1771.998192 -1630.550134
65746    gdb_65747                CC1(CC=O)OCC1=O       3.07586    1.043850    0.989230   2.1914   70.08 -0.2512 -0.0445  0.2067  1245.6201  0.131819 -458.969476 -458.959976 -458.959032 -459.005044  32.912 -1689.833419 -1698.981245 -1708.464161 -1575.756675
65747    gdb_65748                CC1(CCC1=O)NC=O       2.85540    1.211590    1.104290   1.4074   73.14 -0.2495 -0.0346  0.2149  1166.1407  0.145860 -439.122137 -439.112890 -439.111946 -439.156463  33.555 -1773.358632 -1783.553770 -1793.629682 -1651.764958
65748    gdb_65749                CC1(CCC1=O)OC=N       2.65497    1.229640    1.075100   3.5344   74.97 -0.2432 -0.0418  0.2014  1202.0087  0.145128 -439.090323 -439.081001 -439.080057 -439.124866  33.633 -1753.395060 -1763.543136 -1773.619048 -1631.937556
65749    gdb_65750                CC1(CCC1=O)OC=O       2.65606    1.228900    1.073340   5.0323   70.12 -0.2560 -0.0478  0.2082  1179.6636  0.132843 -458.992722 -458.983581 -458.982637 -459.027001  32.671 -1704.420493 -1713.793595 -1723.276511 -1589.534890
65750    gdb_65751                CC1(CNC1=O)NC=O       2.94283    1.204390    1.135580   1.3176   69.81 -0.2541  0.0123  0.2664  1134.5894  0.135540 -455.192807 -455.183731 -455.182787 -455.226825  32.622 -1669.100521 -1678.513784 -1687.996700 -1553.690949
65751    gdb_65752                CC1(CNC1=O)OC=N       2.57606    1.262200    1.113990   3.6265   71.57 -0.2493  0.0117  0.2611  1162.9716  0.134836 -455.160555 -455.151428 -455.150484 -455.194710  32.686 -1648.862101 -1658.243361 -1667.726277 -1533.538497
65752    gdb_65753                CC1(CNC1=O)OC=O       2.56288    1.260350    1.114340   5.3126   66.77 -0.2609  0.0031  0.2640  1141.5295  0.122473 -475.062724 -475.053739 -475.052794 -475.096752  31.758 -1599.743207 -1608.325020 -1617.214312 -1491.077473
65753    gdb_65754                CC1(COC1=N)NC=O       2.96724    1.213720    1.147690   1.1058   70.26 -0.2622  0.0069  0.2691  1130.3450  0.135444 -455.168934 -455.160021 -455.159077 -455.202801  32.198 -1654.119999 -1663.635546 -1673.118462 -1538.615672
65754    gdb_65755                CC1(COC1=N)OC=N       2.62794    1.242420    1.107860   2.6849   71.81 -0.2636  0.0029  0.2664  1167.8515  0.134756 -455.136083 -455.127149 -455.126205 -455.170072  32.208 -1633.505701 -1643.008070 -1652.490986 -1518.077930
65755    gdb_65756                CC1(COC1=N)OC=O       2.61107    1.242380    1.108620   4.0824   67.05 -0.2750 -0.0044  0.2706  1145.7154  0.122386 -475.038079 -475.029290 -475.028346 -475.071921  31.286 -1584.278247 -1592.983052 -1601.872972 -1475.495797
65756    gdb_65757                CC1(COC1=O)NC=O       2.99661    1.206120    1.146210   1.5614   65.25 -0.2686 -0.0083  0.2603  1113.3364  0.123403 -475.071348 -475.062552 -475.061608 -475.105219  31.202 -1605.154844 -1613.855257 -1622.745177 -1496.390592
65757    gdb_65758                CC1(COC1=O)OC=N       2.64847    1.246000    1.107880   2.8614   66.96 -0.2679 -0.0152  0.2527  1150.0752  0.122687 -475.038410 -475.029593 -475.028649 -475.072397  31.206 -1584.485953 -1593.173187 -1602.063107 -1475.794491
65758    gdb_65759                CC1(COC1=O)OC=O       2.63080    1.245620    1.108110   4.2604   62.29 -0.2832 -0.0224  0.2608  1128.5099  0.110304 -494.939984 -494.931306 -494.930362 -494.973832  30.289 -1534.993691 -1542.879596 -1551.176520 -1432.952570
65759    gdb_65760                OC1(CC=O)CCC1=O       2.72549    1.354100    1.165860   3.5482   69.33 -0.2319 -0.0423  0.1896  1104.4422  0.132994 -458.977056 -458.968074 -458.967130 -459.011309  32.455 -1694.589937 -1704.062813 -1713.545729 -1579.688019
65760    gdb_65761                OC1(CC=O)CNC1=O       2.68488    1.371710    1.179820   4.6982   65.93 -0.2378 -0.0412  0.1966  1078.2508  0.122417 -475.046890 -475.038045 -475.037101 -475.080902  31.657 -1589.807229 -1598.476894 -1607.366814 -1481.131456
65761    gdb_65762                OC1(CC=O)COC1=N       2.74292    1.350190    1.172220   3.7041   66.08 -0.2645 -0.0444  0.2200  1081.9290  0.122423 -475.022670 -475.014049 -475.013105 -475.056449  31.113 -1574.608961 -1583.419188 -1592.309108 -1465.786978
65762    gdb_65763                OC1(CC=O)COC1=O       2.74325    1.357420    1.179670   4.7746   61.27 -0.2611 -0.0530  0.2081  1062.9779  0.110470 -494.925987 -494.917531 -494.916587 -494.959648  30.069 -1526.210447 -1534.235660 -1542.532584 -1424.051982
65763    gdb_65764                CC1(CC=O)CCC=C1       3.08826    1.052100    0.988210   2.9202   84.58 -0.2399 -0.0202  0.2198  1305.3724  0.181449 -387.115928 -387.106584 -387.105640 -387.150869  34.676 -2054.399833 -2067.201016 -2079.055916 -1913.699765
65764    gdb_65765                CC1(CC=O)COC=N1       3.58020    1.020900    0.978500   2.9708   72.55 -0.2443 -0.0224  0.2220  1249.3063  0.146526 -439.110409 -439.101459 -439.100515 -439.145267  31.890 -1765.999206 -1776.380715 -1786.456627 -1644.739367
65765    gdb_65766                CC1(CC=O)OCC=C1       3.41632    1.050630    0.996100   3.7617   77.98 -0.2366 -0.0187  0.2178  1260.7703  0.156911 -423.041811 -423.032613 -423.031669 -423.076513  33.420 -1871.557515 -1882.672582 -1893.341490 -1743.822411
65766    gdb_65767                CC1(CCC=C1)NC=O       3.20682    1.163470    1.096340   3.6993   81.08 -0.2453  0.0190  0.2642  1204.4053  0.171264 -403.191072 -403.182089 -403.181145 -403.224727  33.951 -1952.949198 -1965.087732 -1976.349636 -1817.819527
65767    gdb_65768                CC1(CCC=C1)OC=O       2.71926    1.186290    1.065930   4.4387   78.24 -0.2592 -0.0054  0.2538  1221.8554  0.158176 -423.066007 -423.057101 -423.056157 -423.099932  33.003 -1886.740723 -1898.039022 -1908.707930 -1758.518044
65768    gdb_65769                CC1(OC=N)OCC=C1       3.03291    1.191290    1.097100   3.5815   75.84 -0.2555 -0.0012  0.2543  1187.0656  0.146326 -439.092802 -439.084015 -439.083071 -439.126579  32.421 -1754.950655 -1765.434448 -1775.510360 -1633.012479
65769    gdb_65770                CC1(OC=O)OCC=C1       2.98015    1.201690    1.095760   4.7667   70.99 -0.2592 -0.0080  0.2513  1162.9133  0.134021 -458.995620 -458.986997 -458.986052 -459.029186  31.495 -1706.239014 -1715.937166 -1725.419454 -1590.905997
65770    gdb_65771                OC1(CC=O)CCC=C1       3.21732    1.159700    1.104610   2.8473   76.77 -0.2465 -0.0350  0.2114  1185.5285  0.158244 -423.050015 -423.041280 -423.040336 -423.083932  32.879 -1876.705599 -1888.111203 -1898.780111 -1748.477900
65771    gdb_65772                 CC1(CCCC1)CC=O       3.27309    0.943730    0.925430   2.9305   85.50 -0.2443 -0.0192  0.2251  1403.4452  0.205501 -388.321709 -388.312077 -388.311133 -388.357308  36.021 -2183.186642 -2197.584209 -2210.625101 -2029.528513
65772    gdb_65773                 CC1(CC=O)CCCO1       3.04903    1.041460    0.992530   3.8812   78.87 -0.2387 -0.0160  0.2227  1309.7446  0.181132 -424.250774 -424.241263 -424.240319 -424.286035  34.768 -2002.341058 -2015.036821 -2026.891721 -1861.585770
65773    gdb_65774                 CC1(CC=O)CCOC1       2.94475    1.047560    0.963350   2.6936   78.39 -0.2485 -0.0224  0.2261  1316.4895  0.181363 -424.241554 -424.232003 -424.231059 -424.276991  34.559 -1996.555425 -2009.226087 -2021.080987 -1855.910578
65774    gdb_65775                 CC1(CC=O)COCO1       3.10810    1.069670    1.005950   2.7613   71.67 -0.2449 -0.0213  0.2236  1252.1628  0.157405 -460.173395 -460.164141 -460.163197 -460.208479  32.996 -1817.451807 -1828.531106 -1839.200014 -1689.700387
65775    gdb_65776                 CC1(OCCO1)CC=O       2.59399    1.266210    1.082500   3.6535   71.45 -0.2422 -0.0168  0.2253  1193.6105  0.156929 -460.178474 -460.169152 -460.168207 -460.213453  33.324 -1820.638925 -1831.675553 -1842.343834 -1692.821617
65776    gdb_65777                 CC1(CCCC1)NC=O       2.54730    1.291330    1.154810   3.5517   81.90 -0.2462  0.0305  0.2767  1203.1309  0.195180 -404.398929 -404.389528 -404.388584 -404.433215  35.465 -2083.038716 -2096.692057 -2109.139953 -1934.934042
65777    gdb_65778                 CC1(CCCC1)OC=O       2.40477    1.253910    1.074830   4.2290   78.83 -0.2670  0.0103  0.2772  1243.0606  0.182094 -424.273304 -424.263901 -424.262957 -424.308278  34.555 -2016.478836 -2029.242369 -2041.097269 -1875.543452
65778    gdb_65779                 CC1(CCCO1)OC=N       2.80307    1.201110    1.072390   3.1790   76.85 -0.2576  0.0289  0.2865  1231.4636  0.170802 -440.304647 -440.295531 -440.294587 -440.339106  33.692 -1887.542679 -1899.597127 -1910.859031 -1752.661502
65779    gdb_65780                 CC1(CCCO1)OC=O       2.78875    1.200970    1.066540   4.4008   71.90 -0.2622  0.0124  0.2746  1210.8119  0.158460 -460.207047 -460.198086 -460.197142 -460.241271  32.790 -1838.568740 -1849.831899 -1860.500807 -1710.277662
65780    gdb_65781                 CC1(CCOC1)NC=O       2.70946    1.290760    1.155240   4.0210   75.09 -0.2495  0.0257  0.2752  1160.9843  0.171282 -440.316796 -440.307598 -440.306653 -440.351201  33.768 -1895.166286 -1907.169278 -1918.430555 -1760.251224
65781    gdb_65782                 CC1(CCOC1)OC=N       3.14431    1.038590    1.001350   2.2799   77.02 -0.2563  0.0198  0.2761  1293.0476  0.170705 -440.286395 -440.277256 -440.276312 -440.321397  33.602 -1876.089385 -1888.129400 -1899.391304 -1741.548946
65782    gdb_65783                 CC1(CCOC1)OC=O       3.17158    1.031560    0.994990   3.1568   72.08 -0.2684  0.0019  0.2703  1271.9542  0.158459 -460.189416 -460.180462 -460.179517 -460.223948  32.628 -1827.505128 -1838.772680 -1849.440960 -1699.407324
65783    gdb_65784               C1CCC(C1)(CC=O)O       3.12401    0.997650    0.951200   3.5905   78.31 -0.2389 -0.0150  0.2239  1342.6862  0.181396 -424.252316 -424.242773 -424.241828 -424.287802  35.191 -2003.308677 -2015.984359 -2027.838632 -1862.694578
65784    gdb_65785                 OC1(CC=O)CCOC1       3.34206    1.130990    1.069040   3.0288   71.08 -0.2460 -0.0401  0.2058  1191.9787  0.158221 -460.175981 -460.167102 -460.166158 -460.210474  32.710 -1819.074545 -1830.389160 -1841.058068 -1690.952267
65785    gdb_65786               CC1(CC=CC1)C1CC1       2.81034    1.214800    1.192750   0.0874   89.66 -0.2340  0.0311  0.2651  1218.9123  0.206450 -351.156339 -351.147468 -351.146524 -351.189864  35.237 -2216.091332 -2230.967060 -2244.007952 -2061.387773
65786    gdb_65787               CC1(CC=CC1)C1CO1       2.81006    1.297610    1.206580   1.5979   82.28 -0.2367  0.0290  0.2657  1155.0764  0.182752 -387.081962 -387.073444 -387.072500 -387.114900  33.364 -2033.085862 -2046.405368 -2058.260268 -1891.128893
65787    gdb_65788               CC1(CN=CO1)C1CC1       2.68405    1.462300    1.277160   1.8667   77.84 -0.2469  0.0260  0.2729  1092.8604  0.171551 -403.157367 -403.148888 -403.147943 -403.190686  32.468 -1931.799007 -1944.253805 -1955.515082 -1796.458493
65788    gdb_65789               CC1(CN=CO1)C1CN1       2.68419    1.492890    1.292710   0.7093   74.06 -0.2456  0.0169  0.2624  1061.4925  0.160450 -419.197511 -419.189176 -419.188232 -419.230770  31.453 -1808.385557 -1820.041536 -1830.710444 -1679.384766
65789    gdb_65790               CC1(CN=CO1)C1CO1       2.77402    1.444070    1.266920   3.1261   70.85 -0.2485  0.0260  0.2745  1061.1974  0.147501 -439.077819 -439.069572 -439.068627 -439.110970  30.792 -1745.548688 -1756.371336 -1766.446620 -1623.217691
65790    gdb_65791               OC1(CC=CC1)C1CC1       3.62927    1.169950    1.098580   1.4300   83.07 -0.2457  0.0201  0.2658  1202.9263  0.182996 -387.088583 -387.080108 -387.079164 -387.121424  33.929 -2037.240599 -2050.587088 -2062.441988 -1895.222762
65791    gdb_65792               OC1(CC=CC1)C1CO1       3.69344    1.178860    1.112120   2.4869   76.00 -0.2508  0.0153  0.2661  1156.4568  0.158802 -423.008921 -423.000570 -422.999626 -423.041988  32.296 -1850.918744 -1862.565311 -1873.234219 -1722.157662
65792    gdb_65793               CC1(CC=CC1=O)C#C       2.23690    1.572210    1.357240   3.4697   80.29 -0.2368 -0.0512  0.1856  1049.4006  0.134421 -384.693877 -384.685192 -384.684248 -384.727420  32.706 -1790.244271 -1799.904772 -1809.387689 -1675.408869
65793    gdb_65794               CC1(CC=CC1=O)C#N       2.25517    1.586110    1.358940   5.6808   75.08 -0.2610 -0.0684  0.1926  1025.2523  0.124215 -400.801124 -400.792813 -400.791869 -400.834402  30.578 -1708.938558 -1717.944567 -1726.834487 -1600.314240
65794    gdb_65795               CC1(NC=CC1=O)C#C       2.22274    1.633710    1.406540   4.3065   77.90 -0.2229 -0.0354  0.1875  1013.2921  0.123145 -400.748143 -400.739618 -400.738674 -400.780965  32.394 -1675.692503 -1684.564226 -1693.454146 -1566.782041
65795    gdb_65796               CC1(NC=CC1=O)C#N       2.32156    1.624380    1.375850   6.4600   72.61 -0.2407 -0.0518  0.1890   994.2239  0.112413 -416.852789 -416.844426 -416.843481 -416.885647  30.743 -1592.754639 -1600.838837 -1609.135134 -1490.244141
65796    gdb_65797               OC1(CC=CC1=O)C#C       2.20814    1.629000    1.415980   2.9404   73.14 -0.2451 -0.0611  0.1841   997.0748  0.111014 -420.617497 -420.609228 -420.608284 -420.650442  31.169 -1605.981901 -1614.125713 -1622.422637 -1503.886187
65797    gdb_65798               OC1(CC=CC1=O)C#N       2.20924    1.652290    1.424150   4.7986   68.02 -0.2716 -0.0801  0.1915   972.3326  0.100641 -436.722749 -436.714844 -436.713900 -436.755484  29.109 -1523.424307 -1530.907352 -1538.611280 -1427.574190
65798    gdb_65799               CC1(CC=CC1=O)C=O       2.09749    1.650660    1.370090   3.0302   74.80 -0.2458 -0.0597  0.1862  1034.5482  0.134746 -421.877069 -421.868514 -421.867570 -421.910590  31.331 -1768.523047 -1778.264497 -1787.747413 -1653.417817
65799    gdb_65800               CC1(NC=CC1=O)C=O       2.17810    1.705070    1.391770   2.9230   72.30 -0.2327 -0.0506  0.1821   998.2900  0.123624 -437.933672 -437.925318 -437.924374 -437.966617  30.821 -1655.437768 -1664.416167 -1673.306087 -1546.348466
65800    gdb_65801               OC1(CC=CC1=O)C=O       2.52144    1.561940    1.277710   4.6619   68.81 -0.2429 -0.0666  0.1764  1009.0381  0.111129 -457.799821 -457.791689 -457.790745 -457.832923  29.907 -1583.715999 -1591.945152 -1600.242076 -1481.462780
65801    gdb_65802                 CC1(CCC1)CCC#C       3.73505    0.775750    0.743680   0.8899   91.97 -0.2548  0.0598  0.3146  1639.6469  0.204006 -351.119381 -351.109256 -351.108312 -351.154674  38.308 -2192.899854 -2206.988686 -2220.029578 -2039.305731
65802    gdb_65803                 CC1(CCC#C)CCO1       3.48586    0.843620    0.787440   1.9534   84.76 -0.2450  0.0593  0.3043  1535.7380  0.180146 -387.047687 -387.037717 -387.036773 -387.083150  36.695 -2011.577991 -2023.986354 -2035.841254 -1871.205483
65803    gdb_65804                 CC1(COC1)CCC#C       3.43447    0.814030    0.754960   1.6437   84.42 -0.2467  0.0518  0.2985  1569.3425  0.180261 -387.037921 -387.027910 -387.026966 -387.073864  36.435 -2005.449738 -2017.832373 -2029.687273 -1865.378434
65804    gdb_65805                 CC1(CCC1)CCC#N       3.75395    0.774500    0.742860   4.3304   86.79 -0.2957  0.0399  0.3357  1607.1714  0.193862 -367.228585 -367.218848 -367.217903 -367.263684  36.157 -2112.822175 -2126.265301 -2138.712569 -1965.483690
65805    gdb_65806                 CC1(CCC#N)CCO1       3.48010    0.847600    0.790010   4.7834   79.63 -0.2591  0.0397  0.2988  1499.1993  0.169961 -403.156980 -403.147389 -403.146445 -403.192298  34.551 -1931.556161 -1943.313169 -1954.575073 -1797.470038
65806    gdb_65807                 CC1(COC1)CCC#N       3.42405    0.816270    0.755800   3.8265   79.33 -0.2576  0.0318  0.2895  1535.1254  0.170078 -403.146222 -403.136608 -403.135664 -403.181806  34.319 -1924.805419 -1936.547995 -1947.809899 -1790.886213
65807    gdb_65808                 CC1(CCC1)NCC#N       2.77695    1.123370    0.986790   3.0024   82.19 -0.2396  0.0274  0.2670  1295.9700  0.182735 -383.266260 -383.256828 -383.255884 -383.300873  35.516 -1987.859406 -2000.604741 -2012.459641 -1846.593325
65808    gdb_65809                 CC1(CCC1)OCC#C       2.81774    1.147270    1.014460   0.9644   83.49 -0.2516  0.0355  0.2870  1283.8295  0.180003 -387.036790 -387.027113 -387.026169 -387.071618  36.690 -2004.740025 -2017.332248 -2029.187148 -1863.969049
65809    gdb_65810                 CC1(CCC1)OCC#N       2.81368    1.156400    1.015710   3.1569   78.75 -0.2720  0.0150  0.2870  1257.9344  0.169791 -403.143866 -403.134562 -403.133618 -403.178464  34.629 -1923.327008 -1935.264111 -1946.526015 -1788.789078
65810    gdb_65811                 CC1(COC1)NCC#N       3.76545    0.823400    0.774670   3.0956   76.30 -0.2516  0.0171  0.2687  1490.4627  0.158636 -419.181590 -419.172191 -419.171247 -419.216700  33.681 -1798.394986 -1809.383296 -1820.052204 -1670.555715
65811    gdb_65812                 CC1(COC1)OCC#C       2.82834    1.175350    1.039750   2.2804   76.06 -0.2444  0.0247  0.2691  1223.1233  0.156382 -422.954188 -422.944752 -422.943808 -422.988764  34.786 -1816.573294 -1827.539014 -1838.207922 -1688.759123
65812    gdb_65813                 CC1(COC1)OCC#N       2.84602    1.177440    1.040490   3.7118   71.37 -0.2550  0.0033  0.2583  1199.7031  0.145945 -439.059853 -439.050701 -439.049757 -439.094577  32.830 -1734.274861 -1744.529613 -1754.605525 -1612.930936
65813    gdb_65814                 C#CCCC1(CCC1)O       3.36948    0.836840    0.773860   1.0846   84.65 -0.2545  0.0515  0.3060  1548.5568  0.180296 -387.048294 -387.038399 -387.037455 -387.083305  37.240 -2011.958889 -2024.414315 -2036.269215 -1871.302747
65814    gdb_65815                 C#CCCC1(COC1)O       3.62550    0.822010    0.766850   1.1957   77.45 -0.2544  0.0514  0.3058  1515.8163  0.156518 -422.967051 -422.957422 -422.956478 -423.002089  35.312 -1824.644942 -1835.489553 -1846.158461 -1697.120681
65815    gdb_65816               C1CC(C1)(CCC#N)O       3.42637    0.839660    0.778980   5.4443   79.56 -0.2726  0.0417  0.3142  1510.4679  0.170237 -403.159606 -403.150205 -403.149261 -403.194258  35.002 -1933.203999 -1945.080235 -1956.342139 -1798.699955
65816    gdb_65817               C1C(CO1)(CCC#N)O       3.66196    0.819880    0.766000   4.4938   72.41 -0.2675  0.0341  0.3016  1484.2175  0.146397 -439.075692 -439.066473 -439.065529 -439.110478  33.139 -1744.213976 -1754.426685 -1764.502597 -1622.908956
65817    gdb_65818              CC1(CC(=O)CN1)C#C       2.49646    1.324100    1.184550   2.4093   76.99 -0.2263 -0.0205  0.2058  1137.6343  0.146128 -401.933182 -401.924324 -401.923380 -401.966595  33.973 -1791.463521 -1801.903389 -1811.979301 -1669.552955
65818    gdb_65819              CC1(CC(=O)CN1)C#N       2.56311    1.301750    1.183560   4.6141   71.94 -0.2432 -0.0354  0.2079  1119.7689  0.135668 -418.039998 -418.031419 -418.030475 -418.073373  32.059 -1709.887351 -1719.613113 -1729.096029 -1594.330314
65819    gdb_65820              CC1(CC(=O)CO1)C#C       2.53333    1.349890    1.197770   1.9483   73.81 -0.2460 -0.0268  0.2192  1112.9245  0.133203 -421.815804 -421.807037 -421.806092 -421.849187  33.138 -1730.078709 -1739.687126 -1749.169415 -1614.886881
65820    gdb_65821              CC1(CC(=O)CO1)C#N       2.59808    1.330610    1.198060   3.4341   68.86 -0.2631 -0.0426  0.2205  1094.0761  0.122741 -437.921284 -437.912812 -437.911868 -437.954581  31.204 -1647.664186 -1656.568539 -1665.458459 -1538.795768
65821    gdb_65822              CC1(CCC(=N)O1)C#C       2.56070    1.320280    1.231110   3.0918   79.15 -0.2582  0.0253  0.2835  1129.9842  0.146601 -401.944669 -401.935928 -401.934984 -401.977905  33.514 -1798.671717 -1809.185003 -1819.260915 -1676.650082
65822    gdb_65823              CC1(CCC(=N)O1)C#N       2.59899    1.316300    1.237580   3.8700   74.06 -0.2781  0.0084  0.2865  1106.7316  0.136127 -418.050016 -418.041589 -418.040644 -418.083125  31.566 -1716.173737 -1725.994880 -1735.477168 -1600.449782
65823    gdb_65824              CC1(CCC(=O)C1)C#C       2.44884    1.297040    1.174280   2.7804   80.61 -0.2386 -0.0166  0.2220  1165.7442  0.157381 -385.897431 -385.888406 -385.887462 -385.931031  34.694 -1917.633619 -1928.857872 -1939.526780 -1789.463023
65824    gdb_65825              CC1(CCC(=O)C1)C#N       2.50981    1.280970    1.175700   4.2625   75.48 -0.2533 -0.0310  0.2224  1145.6093  0.147086 -402.004943 -401.996246 -401.995302 -402.038421  32.642 -1836.494195 -1847.035091 -1857.111003 -1714.624417
65825    gdb_65826              CC1(CCC(=O)N1)C#C       2.55636    1.276950    1.184910   3.6045   78.05 -0.2419  0.0229  0.2649  1149.2625  0.146985 -401.968731 -401.959895 -401.958951 -402.002080  33.845 -1813.770839 -1824.224511 -1834.300423 -1691.820112
65826    gdb_65827              CC1(CCC(=O)O1)C#C       2.57247    1.321230    1.230400   4.2442   73.98 -0.2660  0.0104  0.2764  1110.6277  0.134415 -421.846762 -421.838169 -421.837225 -421.879907  32.560 -1749.505132 -1759.222737 -1768.705653 -1634.163958
65827    gdb_65828              CC1(CCC(=O)O1)C#N       2.61200    1.316680    1.236670   4.7203   68.97 -0.2844 -0.0074  0.2770  1087.6390  0.123969 -437.951306 -437.943039 -437.942095 -437.984298  30.603 -1666.503262 -1675.536254 -1684.426174 -1557.443453
65828    gdb_65829              CC1(CNC(=O)C1)C#C       3.30584    1.101660    1.071460   3.3881   78.04 -0.2420  0.0297  0.2718  1197.5210  0.147178 -401.966783 -401.957926 -401.956982 -402.000092  33.811 -1812.548451 -1822.988946 -1833.064858 -1690.572624
65829    gdb_65830              CC1(CNC(=O)C1)C#N       3.29676    1.108000    1.077610   3.1418   72.81 -0.2587  0.0144  0.2731  1169.8751  0.137008 -418.073700 -418.065219 -418.064275 -418.106792  31.682 -1731.035660 -1740.822918 -1750.305834 -1615.301037
65830    gdb_65831              CC1(CNC(=O)N1)C#C       3.25472    1.155920    1.109980   3.7572   74.60 -0.2497  0.0316  0.2813  1155.8190  0.136093 -418.025085 -418.016452 -418.015508 -418.058008  33.158 -1700.529310 -1710.221186 -1719.704102 -1584.688638
65831    gdb_65832              CC1(CNC(=O)N1)C#N       3.24205    1.161940    1.117600   3.3882   69.46 -0.2672  0.0116  0.2788  1129.0783  0.125673 -434.130717 -434.122390 -434.121446 -434.163531  31.184 -1618.210169 -1627.204883 -1636.094803 -1508.678473
65832    gdb_65833              CC1(CNC(=O)O1)C#C       3.12009    1.215020    1.153470   4.7911   70.97 -0.2651  0.0162  0.2813  1118.0164  0.123470 -437.904519 -437.896034 -437.895090 -437.937545  31.905 -1637.143998 -1646.040193 -1654.930113 -1528.105524
65833    gdb_65834              CC1(CNC(=O)O1)C#N       3.10949    1.221430    1.162020   4.9832   65.87 -0.2830 -0.0046  0.2784  1092.1930  0.113005 -454.008169 -453.999982 -453.999038 -454.041126  29.963 -1553.581135 -1561.775147 -1570.072071 -1450.876737
65834    gdb_65835              CC1(COC(=N)C1)C#C       3.42339    1.108680    1.087720   2.6616   79.31 -0.2611  0.0225  0.2835  1190.3824  0.147021 -401.940687 -401.931958 -401.931014 -401.973860  33.375 -1796.172976 -1806.693792 -1816.769704 -1674.111808
65835    gdb_65836              CC1(COC(=N)C1)C#N       2.61154    1.323270    1.186630   4.5908   73.68 -0.2731  0.0063  0.2793  1117.4883  0.136574 -418.046025 -418.037596 -418.036652 -418.079164  31.358 -1713.669348 -1723.489237 -1732.972153 -1597.964219
65836    gdb_65837              CC1(COC(=N)N1)C#C       2.61697    1.352520    1.206390   3.4531   75.89 -0.2346  0.0268  0.2614  1111.1044  0.135720 -417.995838 -417.987227 -417.986283 -418.028903  32.852 -1682.176554 -1691.882236 -1701.365152 -1566.424989
65837    gdb_65838              CC1(COC(=N)N1)C#N       2.66809    1.343300    1.211820   4.0525   70.96 -0.2528  0.0078  0.2606  1088.8350  0.125228 -434.101040 -434.092738 -434.091794 -434.133962  30.936 -1599.587584 -1608.597986 -1617.487906 -1490.123659
65838    gdb_65839              CC1(COC(=N)O1)C#C       2.68595    1.355490    1.235710   4.2292   72.14 -0.2556  0.0160  0.2716  1086.3658  0.122872 -437.872173 -437.863688 -437.862743 -437.905360  31.705 -1616.846592 -1625.742787 -1634.632080 -1507.909147
65839    gdb_65840              CC1(COC(=N)O1)C#N       2.73491    1.348270    1.241640   4.8772   67.17 -0.2750 -0.0039  0.2712  1063.7005  0.112355 -453.975460 -453.967281 -453.966337 -454.008506  29.792 -1533.055943 -1541.254975 -1549.551899 -1430.407393
65840    gdb_65841              CC1(COC(=O)C1)C#C       3.41305    1.105720    1.086590   3.8807   73.97 -0.2650  0.0071  0.2720  1171.8441  0.134804 -421.842850 -421.834272 -421.833327 -421.875939  32.434 -1747.050317 -1756.777334 -1766.259622 -1631.674002
65841    gdb_65842              CC1(COC(=O)C1)C#N       3.40213    1.112030    1.092090   1.9298   68.83 -0.2861 -0.0089  0.2772  1144.6549  0.124538 -437.948519 -437.940292 -437.939348 -437.981449  30.363 -1664.754394 -1673.812487 -1682.702407 -1555.655679
65842    gdb_65843              CC1(COC(=O)N1)C#C       2.66962    1.329700    1.195460   4.8055   70.56 -0.2690  0.0191  0.2882  1097.5098  0.123747 -437.903046 -437.894603 -437.893659 -437.936071  31.722 -1636.219677 -1645.142228 -1654.032148 -1527.180576
65843    gdb_65844              CC1(COC(=O)O1)C#C       2.74118    1.334170    1.225180   5.1598   67.02 -0.2910  0.0079  0.2990  1072.3367  0.110990 -457.780271 -457.771970 -457.771026 -457.813434  30.509 -1571.448198 -1579.571302 -1587.868226 -1469.233257
65844    gdb_65845              CC1(COC(=O)O1)C#N       2.79331    1.325330    1.229280   5.2252   62.13 -0.3124 -0.0131  0.2993  1050.4398  0.100464 -473.882590 -473.874592 -473.873648 -473.915620  28.608 -1487.050120 -1494.474179 -1502.178107 -1391.129095
65845    gdb_65846              CC1(OCC(=N)O1)C#C       2.65013    1.381040    1.257910   2.0729   71.97 -0.2686  0.0145  0.2831  1075.9975  0.122232 -437.866273 -437.857726 -437.856782 -437.899437  32.032 -1613.144289 -1622.001578 -1630.891498 -1504.192411
65846    gdb_65847              CC1(OCC(=N)O1)C#N       2.68607    1.379200    1.264850   2.9076   67.08 -0.2909 -0.0038  0.2871  1052.8992  0.111681 -453.969851 -453.961604 -453.960660 -454.002879  30.158 -1529.536245 -1537.692607 -1545.989531 -1426.876400
65847    gdb_65848              CC1(OCC(=O)O1)C#C       2.67131    1.377900    1.255300   2.9568   67.02 -0.2769 -0.0019  0.2750  1057.7598  0.110009 -457.767248 -457.758860 -457.757916 -457.800307  31.066 -1563.276149 -1571.344659 -1579.641583 -1460.995947
65848    gdb_65849              CC1(OCC(=O)O1)C#N       2.71064    1.374590    1.261680   3.3902   62.21 -0.2978 -0.0215  0.2763  1035.0921  0.099435 -473.869848 -473.861758 -473.860813 -473.902767  29.211 -1479.054401 -1486.420729 -1494.124029 -1383.063721
65849    gdb_65850              NC1(CNC(=O)C1)C#N       2.67394    1.274990    1.168770   4.3203   69.41 -0.2575  0.0084  0.2660  1105.1432  0.125955 -434.116769 -434.108352 -434.107408 -434.149963  31.283 -1609.457674 -1618.395912 -1627.285832 -1500.164431
65850    gdb_65851              NC1(COC(=N)C1)C#N       2.65077    1.320830    1.189930   3.8112   70.46 -0.2739  0.0016  0.2755  1094.2717  0.125687 -434.089511 -434.081212 -434.080268 -434.122558  30.892 -1592.353033 -1601.365317 -1610.255237 -1482.967547
65851    gdb_65852              NC1(COC(=O)C1)C#N       2.69578    1.300000    1.177750   4.7261   65.41 -0.2849 -0.0116  0.2733  1081.2590  0.113464 -453.990893 -453.982729 -453.981785 -454.023928  29.959 -1542.740289 -1550.948734 -1559.245658 -1440.084837
65852    gdb_65853              OC1(CCC(=O)C1)C#C       2.51787    1.288830    1.170740   2.2946   73.50 -0.2408 -0.0214  0.2194  1126.6916  0.133720 -421.821930 -421.813162 -421.812218 -421.855355  33.479 -1733.922829 -1743.530619 -1753.013535 -1618.757357
65853    gdb_65854              OC1(CCC(=O)C1)C#N       2.57051    1.277340    1.175130   2.8572   68.53 -0.2575 -0.0372  0.2203  1105.3563  0.123338 -437.927087 -437.918676 -437.917731 -437.960334  31.451 -1651.305621 -1660.248252 -1669.137544 -1542.405827
65854    gdb_65855              OC1(CNC(=O)C1)C#C       3.51440    1.105880    1.072350   4.7203   71.33 -0.2432  0.0220  0.2652  1158.2395  0.123246 -437.890783 -437.882132 -437.881188 -437.924034  32.677 -1628.524534 -1637.316563 -1646.206483 -1519.627250
65855    gdb_65856              OC1(CNC(=O)C1)C#N       3.49454    1.112050    1.078490   3.5371   66.26 -0.2603  0.0021  0.2624  1131.1211  0.112846 -453.995433 -453.987139 -453.986195 -454.028491  30.651 -1545.589180 -1553.716049 -1562.012973 -1442.948160
65856    gdb_65857              OC1(COC(=N)C1)C#C       2.65187    1.315480    1.181750   3.3910   71.83 -0.2594  0.0102  0.2695  1101.0709  0.123024 -437.863156 -437.854578 -437.853633 -437.896369  32.297 -1611.188343 -1620.026180 -1628.915473 -1502.267214
65857    gdb_65858              OC1(COC(=N)C1)C#N       2.70056    1.307230    1.187990   3.7491   66.90 -0.2775 -0.0104  0.2671  1078.8119  0.112617 -453.966760 -453.958565 -453.957621 -453.999768  30.262 -1527.596614 -1535.785607 -1544.082531 -1424.924219
65858    gdb_65859              OC1(COC(=O)C1)C#C       3.64008    1.112510    1.086400   5.0476   67.30 -0.2674  0.0064  0.2738  1132.2390  0.110892 -457.766642 -457.758305 -457.757361 -457.799604  31.240 -1562.895878 -1570.996392 -1579.293316 -1460.554808
65859    gdb_65860              OC1(COC(=O)C1)C#N       3.61484    1.118320    1.091970   2.1680   62.33 -0.2880 -0.0117  0.2763  1105.7694  0.100449 -473.869958 -473.861968 -473.861024 -473.902745  29.244 -1479.123427 -1486.552506 -1494.256434 -1383.049916
65860    gdb_65861              CC1(CC(=O)CN1)C=O       2.45467    1.331900    1.172340   3.9530   71.87 -0.2317 -0.0335  0.1982  1133.5160  0.146107 -439.115704 -439.106816 -439.105872 -439.149902  32.805 -1769.321866 -1779.742281 -1789.818193 -1647.647871
65861    gdb_65862              CC1(CC(=O)CO1)C=O       2.48585    1.354020    1.181530   2.8036   68.69 -0.2511 -0.0432  0.2079  1110.9783  0.133005 -458.996259 -458.987418 -458.986474 -459.030468  32.059 -1706.639992 -1716.201347 -1725.684263 -1591.710464
65862    gdb_65863              CC1(CCC(=N)O1)C=O       2.70123    1.287070    1.178360   2.4248   73.61 -0.2554 -0.0417  0.2137  1134.5793  0.146491 -439.125332 -439.116543 -439.115599 -439.159237  32.428 -1775.363523 -1785.846061 -1795.921973 -1653.505668
65863    gdb_65864              CC1(CCC(=O)C1)C=O       2.90369    1.110050    1.093870   2.1802   75.86 -0.2450 -0.0299  0.2151  1207.1120  0.157407 -423.075537 -423.066474 -423.065530 -423.109898  33.454 -1892.720884 -1903.920664 -1914.589572 -1764.771799
65864    gdb_65865              CC1(CCC(=O)N1)C=O       2.61573    1.267200    1.159430   3.4341   72.96 -0.2457 -0.0371  0.2085  1144.8317  0.146660 -439.148699 -439.139752 -439.138808 -439.182898  32.896 -1790.026526 -1800.409917 -1810.485829 -1668.353158
65865    gdb_65866              CC1(CCC(=O)O1)C=O       2.70785    1.281940    1.181690   2.9658   68.52 -0.2664 -0.0461  0.2204  1115.3051  0.134236 -459.027584 -459.018911 -459.017967 -459.061499  31.512 -1726.296712 -1735.963488 -1745.446404 -1611.182696
65866    gdb_65867              CC1(CNC(=O)C1)C=O       2.60243    1.274360    1.158140   3.8015   72.39 -0.2455 -0.0342  0.2113  1143.2494  0.147246 -439.146514 -439.137695 -439.136751 -439.180434  32.469 -1788.655419 -1799.119131 -1809.195043 -1666.806976
65867    gdb_65868              CC1(CNC(=O)N1)C=O       3.08785    1.154480    1.124040   2.9538   69.10 -0.2506 -0.0385  0.2121  1147.4222  0.135962 -455.204587 -455.195844 -455.194900 -455.238388  32.078 -1676.492577 -1686.114800 -1695.597716 -1560.946835
65868    gdb_65869              CC1(CNC(=O)O1)C=O       2.86954    1.274970    1.189230   3.6404   65.12 -0.2676 -0.0463  0.2213  1091.7457  0.123384 -475.086696 -475.078165 -475.077220 -475.120307  30.833 -1614.785852 -1623.652555 -1632.541847 -1505.858448
65869    gdb_65870              CC1(COC(=N)C1)C=O       2.59126    1.316600    1.184270   3.6159   73.42 -0.2612 -0.0373  0.2239  1131.5354  0.146836 -439.119412 -439.110645 -439.109700 -439.153334  32.165 -1771.648670 -1782.145013 -1792.220297 -1649.801482
65870    gdb_65871              CC1(COC(=N)N1)C=O       2.89152    1.241110    1.146420   3.6151   70.85 -0.2336 -0.0384  0.1952  1133.8291  0.134893 -455.174660 -455.165662 -455.164718 -455.209044  32.412 -1657.713116 -1667.175324 -1676.658240 -1542.533211
65871    gdb_65872              CC1(COC(=N)O1)C=O       2.85119    1.296340    1.205500   3.1413   66.55 -0.2589 -0.0510  0.2078  1089.6125  0.122832 -475.053503 -475.045002 -475.044058 -475.087201  30.614 -1593.956946 -1602.842474 -1611.732394 -1485.084135
65872    gdb_65873              CC1(COC(=O)C1)C=O       3.06720    1.150290    1.103500   3.5798   68.63 -0.2670 -0.0434  0.2235  1154.3903  0.134796 -459.020979 -459.012353 -459.011408 -459.054879  31.210 -1722.152015 -1731.848284 -1741.330572 -1607.028586
65873    gdb_65874              CC1(COC(=O)N1)C=O       2.77361    1.283350    1.184890   4.8397   65.43 -0.2601 -0.0489  0.2112  1095.8135  0.123346 -475.082292 -475.073743 -475.072799 -475.115985  30.877 -1612.022303 -1620.877710 -1629.767630 -1503.146354
65874    gdb_65875              CC1(COC(=O)O1)C=O       2.89346    1.281110    1.198750   4.2386   61.53 -0.2789 -0.0573  0.2216  1073.7314  0.110947 -494.961127 -494.952820 -494.951876 -494.994749  29.431 -1548.261113 -1556.379825 -1564.676749 -1446.078175
65875    gdb_65876              CC1(OCC(=N)O1)C=O       3.14200    1.198490    1.163370   0.8937   67.45 -0.2570 -0.0471  0.2098  1117.4565  0.121965 -475.045916 -475.037186 -475.036241 -475.080030  31.141 -1589.196035 -1597.937863 -1606.827156 -1480.584268
65876    gdb_65877              CC1(OCC(=O)O1)C=O       3.21201    1.187770    1.153700   2.0396   62.59 -0.2650 -0.0527  0.2122  1101.5602  0.109604 -494.947007 -494.938368 -494.937424 -494.981330  30.222 -1539.400686 -1547.311065 -1555.607989 -1437.657632
65877    gdb_65878              OC1(CCC(=O)C1)C=O       3.05779    1.118760    1.085190   1.6096   68.67 -0.2499 -0.0477  0.2021  1168.7359  0.134058 -459.005173 -458.996658 -458.995714 -459.038733  31.888 -1712.233608 -1721.999530 -1731.482446 -1596.896826
65878    gdb_65879              OC1(CNC(=O)C1)C=O       3.26251    1.122810    1.084120   2.4637   65.82 -0.2524 -0.0497  0.2027  1144.2149  0.123866 -475.075561 -475.067252 -475.066308 -475.108764  30.906 -1607.798540 -1616.804549 -1625.694469 -1498.615111
65879    gdb_65880              OC1(COC(=N)C1)C=O       3.23492    1.152120    1.105540   1.4260   66.96 -0.2722 -0.0530  0.2192  1134.4094  0.123549 -475.048312 -475.040083 -475.039139 -475.081477  30.565 -1590.699547 -1599.755757 -1608.645677 -1481.492273
65880    gdb_65881              OC1(COC(=O)C1)C=O       3.30394    1.136350    1.094270   2.0076   61.78 -0.2759 -0.0593  0.2166  1120.3422  0.111332 -494.949891 -494.941806 -494.940862 -494.983028  29.633 -1541.210422 -1549.468441 -1557.765365 -1438.723142
65881    gdb_65882                CC1(CCC1)C#CC#C       4.11488    0.751580    0.710370   1.3621   99.91 -0.2363 -0.0100  0.2263  1643.9361  0.157423 -348.697924 -348.688456 -348.687512 -348.732238  35.701 -1929.117033 -1940.063928 -1950.732836 -1801.650503
65882    gdb_65883                CC1(CCC1)C#CC#N       4.09335    0.750980    0.709300   5.6201   92.25 -0.2755 -0.0363  0.2392  1611.1196  0.147443 -364.799214 -364.790161 -364.789217 -364.833406  33.269 -1844.073248 -1854.391379 -1864.467291 -1722.907536
65883    gdb_65884                CC1(CCO1)C#CC#C       3.82144    0.804310    0.741850   1.8526   91.71 -0.2449 -0.0236  0.2212  1552.2509  0.133264 -384.619415 -384.610081 -384.609137 -384.654086  34.028 -1743.518696 -1752.771944 -1762.254860 -1629.391124
65884    gdb_65885                CC1(CCO1)C#CC#N       3.80097    0.804310    0.741060   5.3023   84.04 -0.2738 -0.0502  0.2237  1519.9433  0.123157 -400.719170 -400.710233 -400.709288 -400.753648  31.723 -1657.511685 -1666.124874 -1675.014166 -1549.640378
65885    gdb_65886                CC1(COC1)C#CC#C       4.11682    0.758330    0.709200   1.1925   91.65 -0.2465 -0.0198  0.2267  1594.8709  0.133532 -384.615018 -384.605712 -384.604768 -384.649584  33.856 -1740.759539 -1750.030357 -1759.513273 -1626.566079
65886    gdb_65887                CC1(COC1)C#CC#N       4.08930    0.757950    0.708140   4.1119   84.22 -0.2724 -0.0469  0.2255  1562.4432  0.123463 -400.714935 -400.706029 -400.705085 -400.749378  31.494 -1654.854185 -1663.486826 -1672.376746 -1546.960915
65887    gdb_65888              C1C(CO1)(C#CC#N)N       4.11839    0.761310    0.711460   3.2102   81.22 -0.2684 -0.0500  0.2184  1536.8137  0.112442 -416.757708 -416.748862 -416.747918 -416.792255  31.054 -1533.090456 -1540.871567 -1549.168491 -1431.639821
65888    gdb_65889                C#CC#CC1(CCC1)O       3.56308    0.823050    0.748320   0.9673   91.58 -0.2433 -0.0241  0.2192  1535.5155  0.133737 -384.622770 -384.613583 -384.612639 -384.656915  34.397 -1745.623989 -1754.969481 -1764.452397 -1631.166347
65889    gdb_65890              C1CC(C1)(C#CC#N)O       3.55701    0.820920    0.746620   4.2838   84.06 -0.2790 -0.0503  0.2287  1505.5403  0.123587 -400.722513 -400.713726 -400.712782 -400.756514  32.092 -1659.609448 -1668.316763 -1677.206683 -1551.438819
65890    gdb_65891                C#CC#CC1(COC1)O       3.98037    0.783380    0.724150   2.1460   84.26 -0.2537 -0.0331  0.2206  1532.0389  0.109720 -420.537700 -420.528611 -420.527667 -420.572317  32.621 -1555.908565 -1563.537820 -1571.834744 -1454.862046
65891    gdb_65892              C1C(CO1)(C#CC#N)O       3.97916    0.780410    0.721800   3.1200   76.90 -0.2735 -0.0600  0.2136  1502.6185  0.099482 -436.636063 -436.627355 -436.626411 -436.670583  30.374 -1469.028062 -1476.007217 -1483.711145 -1374.298048
65892    gdb_65893                CC1(CCC1)C#CC=O       3.59392    0.757930    0.698500   3.9577   89.11 -0.2606 -0.0575  0.2030  1654.1309  0.157365 -385.863968 -385.854207 -385.853263 -385.902135  34.322 -1896.635285 -1907.397692 -1918.066600 -1771.330523
65893    gdb_65894                CC1(CCO1)C#CC=O       3.71994    0.767840    0.721510   3.2414   81.25 -0.2649 -0.0633  0.2016  1586.6373  0.133194 -421.785491 -421.775934 -421.774990 -421.821510  32.766 -1711.057028 -1720.169714 -1729.652630 -1597.519315
65894    gdb_65895                CC1(COC1)C#CC=O       3.87265    0.732580    0.696480   2.7549   81.14 -0.2646 -0.0650  0.1997  1621.5181  0.133490 -421.780443 -421.770895 -421.769951 -421.817061  32.525 -1707.889363 -1717.007696 -1726.490612 -1594.727527
65895    gdb_65896              C1CC(C1)(C#CC=O)O       3.18659    0.834250    0.739110   2.6785   81.33 -0.2688 -0.0644  0.2044  1536.7872  0.133602 -421.788824 -421.779416 -421.778472 -421.824201  33.187 -1713.148516 -1722.354700 -1731.837616 -1599.207942
65896    gdb_65897              C1C(CO1)(C#CC=O)O       3.48576    0.791700    0.712880   3.1425   74.03 -0.2653 -0.0743  0.1910  1539.1216  0.109560 -457.702613 -457.693273 -457.692329 -457.738679  31.444 -1522.717104 -1530.188227 -1538.485151 -1422.323822
65897    gdb_65898              CC1(CCC1)C(=O)C#C       2.70770    1.234220    1.112280   2.8216   82.30 -0.2566 -0.0548  0.2018  1195.7116  0.156769 -385.863047 -385.853519 -385.852575 -385.897870  35.034 -1896.057349 -1906.965966 -1917.634874 -1768.654197
65898    gdb_65899              CC1(CCC1)C(=O)C#N       2.73608    1.236310    1.112190   3.8576   77.07 -0.2858 -0.0819  0.2039  1171.9713  0.146220 -401.964361 -401.955126 -401.954182 -401.999011  33.241 -1811.028625 -1821.231921 -1831.307833 -1689.894287
65899    gdb_65900              CC1(CCN1)C(=O)C#N       2.62572    1.286100    1.175470   4.7099   73.79 -0.2475 -0.0793  0.1682  1130.0837  0.134748 -418.005288 -417.996108 -417.995164 -418.039880  32.667 -1688.106514 -1697.455143 -1706.938059 -1573.313155
65900    gdb_65901              CC1(CCO1)C(=O)C#C       2.54992    1.321390    1.226830   1.7330   75.30 -0.2454 -0.0616  0.1838  1117.5322  0.132687 -421.786065 -421.776704 -421.775760 -421.821018  33.474 -1711.417218 -1720.652896 -1730.135812 -1597.210580
65901    gdb_65902              CC1(CCO1)C(=O)C#N       2.56535    1.325720    1.240300   4.4244   70.11 -0.2694 -0.0894  0.1800  1091.0907  0.122113 -437.886047 -437.876986 -437.876042 -437.920765  31.703 -1625.552652 -1634.087402 -1642.977322 -1517.575923
65902    gdb_65903              CC1(COC1)C(=O)C#C       2.63359    1.250230    1.162940   3.3370   74.85 -0.2538 -0.0659  0.1879  1141.4128  0.132969 -421.779721 -421.770353 -421.769409 -421.814980  33.149 -1707.436301 -1716.667586 -1726.150502 -1593.421681
65903    gdb_65904              CC1(COC1)C(=O)C#N       2.67180    1.256840    1.162920   2.9950   69.79 -0.2702 -0.0936  0.1765  1116.4092  0.122326 -437.879360 -437.870279 -437.869335 -437.914392  31.415 -1621.356499 -1629.878699 -1638.768619 -1513.576808
65904    gdb_65905              C#CC(=O)C1(CCC1)O       2.94979    1.300470    1.105560   2.5453   75.60 -0.2525 -0.0673  0.1852  1136.4536  0.133043 -421.790044 -421.780884 -421.779940 -421.824283  33.872 -1713.914077 -1723.275883 -1732.758799 -1599.259397
65905    gdb_65906            C1CC(C1)(C(=O)C#N)O       2.93740    1.303610    1.111980   3.2162   70.04 -0.2772 -0.0922  0.1849  1112.8132  0.122304 -437.889885 -437.880926 -437.879982 -437.924156  32.213 -1627.961031 -1636.559787 -1645.449707 -1519.703806
65906    gdb_65907            C1C(CN1)(C(=O)C#N)O       3.36416    1.209580    1.027570   4.4974   67.02 -0.2546 -0.0953  0.1593  1136.6876  0.111315 -453.924424 -453.915649 -453.914704 -453.959099  31.126 -1501.030393 -1508.855431 -1517.151727 -1399.404056
65907    gdb_65908              C#CC(=O)C1(COC1)O       3.14503    1.254790    1.068820   3.9344   68.60 -0.2565 -0.0792  0.1772  1118.1431  0.109108 -457.704189 -457.695162 -457.694217 -457.738943  32.047 -1523.706059 -1531.373591 -1539.669888 -1422.489484
65908    gdb_65909            C1C(CO1)(C(=O)C#N)O       3.14948    1.252800    1.068650   1.6565   63.21 -0.2753 -0.1055  0.1698  1097.2657  0.098350 -473.802347 -473.793530 -473.792586 -473.837244  30.381 -1436.696916 -1443.607045 -1451.310973 -1341.947449
65909    gdb_65910              CC1(CCC1)C(=O)C=O       2.46967    1.338300    1.149720   1.2775   76.06 -0.2452 -0.0927  0.1525  1160.5343  0.156923 -423.037742 -423.028343 -423.027399 -423.072269  33.986 -1869.004181 -1879.993119 -1890.662027 -1741.159262
65910    gdb_65911              CC1(CCO1)C(=O)C=O       2.44480    1.409480    1.243390   2.0966   69.40 -0.2431 -0.0932  0.1499  1090.3808  0.132734 -458.959657 -458.950387 -458.949443 -458.994355  32.498 -1683.671908 -1692.964061 -1702.446977 -1569.049231
65911    gdb_65912              CC1(COC1)C(=O)C=O       2.43434    1.359320    1.192730   1.5328   68.72 -0.2565 -0.1042  0.1523  1107.0924  0.133023 -458.954713 -458.945427 -458.944483 -458.989807  32.177 -1680.569503 -1689.851617 -1699.334533 -1566.195321
65912    gdb_65913            C1CC(C1)(C(=O)C=O)O       2.66625    1.384360    1.160840   1.0525   69.03 -0.2467 -0.1065  0.1403  1102.6627  0.133541 -458.966212 -458.957350 -458.956405 -459.000275  32.384 -1687.785229 -1697.333406 -1706.815695 -1572.764085
65913    gdb_65914            C1C(CO1)(C(=O)C=O)O       2.55022    1.383930    1.217490   1.5410   61.97 -0.2547 -0.1001  0.1546  1057.5792  0.108679 -494.876416 -494.867206 -494.866262 -494.911258  31.365 -1495.104198 -1502.656269 -1510.953193 -1393.686821
65914    gdb_65915                CC1(CCC1)C2CCC2       2.87535    1.092670    1.066180   0.0328   92.27 -0.2692  0.0766  0.3458  1340.4684  0.229721 -352.339839 -352.330474 -352.329530 -352.374003  36.703 -2330.896613 -2347.239458 -2361.466342 -2163.223071
65915    gdb_65916                CC1(CCC1)C1CCO1       2.82560    1.268410    1.104090   1.5469   84.97 -0.2411  0.0826  0.3237  1236.7841  0.206016 -388.267560 -388.258421 -388.257477 -388.301528  34.929 -2149.207657 -2163.914586 -2176.955478 -1994.526061
65916    gdb_65917                CC1(CCC1)C2COC2       3.08648    1.116120    1.101380   1.8783   84.40 -0.2420  0.0735  0.3155  1261.9120  0.205890 -388.257907 -388.248682 -388.247738 -388.292407  34.864 -2143.150313 -2157.803276 -2170.844168 -1988.802552
65917    gdb_65918                CC1(CCO1)C1CCC1       2.80453    1.280590    1.096730   1.5333   84.98 -0.2402  0.0808  0.3210  1240.3786  0.205875 -388.271245 -388.262085 -388.261141 -388.305305  35.038 -2151.520028 -2166.213779 -2179.254671 -1996.896163
65918    gdb_65919                CC1(CCO1)C1CCO1       3.29567    1.149220    1.129380   0.0967   77.82 -0.2347  0.0681  0.3028  1212.3382  0.182057 -424.191458 -424.182394 -424.181450 -424.226171  33.339 -1965.119735 -1978.095993 -1989.950893 -1824.020571
65919    gdb_65920                CC1(CCO1)C1COC1       2.80954    1.318470    1.128840   3.1220   77.26 -0.2396  0.0676  0.3072  1176.3206  0.182101 -424.188027 -424.179049 -424.178104 -424.222191  33.223 -1962.966751 -1975.996976 -1987.851248 -1821.523085
65920    gdb_65921                CC1(COC1)C2CCC2       3.03067    1.069850    1.047900   1.8705   84.89 -0.2417  0.0738  0.3156  1310.1115  0.206151 -388.259129 -388.249940 -388.248996 -388.293558  34.785 -2143.917129 -2158.592682 -2171.633574 -1989.524815
65921    gdb_65922                CC1(COC1)C1CCO1       2.78459    1.317670    1.117840   3.1758   77.56 -0.2400  0.0694  0.3094  1183.7311  0.182289 -424.185095 -424.176128 -424.175184 -424.219308  33.060 -1961.126895 -1974.164022 -1986.018922 -1819.713977
65922    gdb_65923                CC1(COC1)C2COC2       3.24628    1.098360    1.085410   0.3740   77.14 -0.2473  0.0628  0.3101  1227.6195  0.182198 -424.176526 -424.167471 -424.166527 -424.211317  32.982 -1955.749770 -1968.731676 -1980.586576 -1814.699552
65923    gdb_65924              C1CC(C1)C2(CCC2)O       3.08249    1.101210    1.094110   1.4131   85.41 -0.2516  0.0679  0.3196  1285.2242  0.206114 -388.272368 -388.263292 -388.262348 -388.306124  35.539 -2152.224721 -2166.971182 -2180.012074 -1997.410093
65924    gdb_65925                OC1(CCC1)C1CCO1       2.60172    1.450050    1.177460   1.2161   77.46 -0.2437  0.0714  0.3151  1141.2953  0.182182 -424.194750 -424.185842 -424.184897 -424.228484  33.903 -1967.185494 -1980.259644 -1992.113917 -1825.471999
65925    gdb_65926              C1CC(C1)(C2COC2)O       3.25414    1.105630    1.104120   3.3749   77.67 -0.2348  0.0610  0.2958  1228.8906  0.182547 -424.189490 -424.180641 -424.179697 -424.223338  33.612 -1963.884797 -1976.995970 -1988.850870 -1822.242838
65926    gdb_65927              C1CC(C1)C2(COC2)O       3.24451    1.079050    1.075030   0.8233   78.21 -0.2506  0.0595  0.3101  1255.6657  0.182397 -424.189768 -424.180902 -424.179958 -424.223625  33.639 -1964.059244 -1977.159750 -1989.014650 -1822.422933
65927    gdb_65928                OC1(COC1)C1CCO1       2.80085    1.360040    1.146750   2.0536   70.42 -0.2500  0.0620  0.3120  1127.6613  0.158355 -460.111040 -460.102249 -460.101305 -460.145268  32.039 -1778.323483 -1789.693319 -1800.362227 -1650.034915
65928    gdb_65929              C1C(CO1)C2(COC2)O       3.42713    1.084750    1.084130   1.8460   70.60 -0.2424  0.0507  0.2931  1198.4772  0.158620 -460.106286 -460.097586 -460.096641 -460.140397  31.796 -1775.340305 -1786.767244 -1797.435525 -1646.978319
65929    gdb_65930               CC1(CCC11CC1)C#C       2.12739    1.553580    1.297230   0.6036   88.51 -0.2520  0.0496  0.3016  1133.1107  0.180814 -349.901801 -349.892536 -349.891592 -349.935270  36.362 -2056.709066 -2069.560450 -2081.415350 -1915.341328
65930    gdb_65931               CC1(CCC11CC1)C#N       2.12856    1.566190    1.313170   4.0170   82.99 -0.2833  0.0309  0.3142  1106.4057  0.170605 -366.010966 -366.002025 -366.001081 -366.044399  34.239 -1976.606914 -1988.772431 -2000.034335 -1841.593960
65931    gdb_65932               CC1(CCC11CN1)C#C       2.11177    1.608520    1.321870   1.5047   84.94 -0.2394  0.0398  0.2792  1101.1070  0.169584 -365.944909 -365.935783 -365.934839 -365.978331  35.420 -1935.155552 -1947.204980 -1958.466884 -1800.135696
65932    gdb_65933               CC1(CCC11CN1)C#N       2.11729    1.617480    1.335740   3.9219   79.48 -0.2543  0.0205  0.2748  1076.0497  0.159390 -382.052562 -382.043776 -382.042832 -382.085913  33.303 -1854.104607 -1865.478208 -1876.147116 -1725.417572
65933    gdb_65934               CC1(CCC11CO1)C#C       2.20415    1.473820    1.394300   2.0661   81.22 -0.2511  0.0494  0.3005  1088.4991  0.156753 -385.825733 -385.816678 -385.815734 -385.859186  34.732 -1872.642478 -1883.847906 -1894.516814 -1744.379639
65934    gdb_65935               CC1(CCC11CO1)C#N       2.21734    1.482970    1.404590   5.2515   75.90 -0.2766  0.0300  0.3066  1063.5894  0.146514 -401.933707 -401.924998 -401.924054 -401.967025  32.629 -1791.792964 -1802.326330 -1812.402242 -1669.822784
65935    gdb_65936               CC1(CNC11CC1)C#N       2.18734    1.559770    1.325350   3.0273   79.49 -0.2307  0.0263  0.2570  1082.9697  0.159164 -382.049215 -382.040392 -382.039447 -382.082494  33.590 -1852.004335 -1863.354718 -1874.022998 -1723.272118
65936    gdb_65937               CC1(COC11CC1)C#C       2.24788    1.514110    1.317530   1.2799   81.13 -0.2322  0.0411  0.2733  1095.5635  0.156546 -385.822253 -385.813145 -385.812200 -385.855861  34.873 -1870.458747 -1881.630917 -1892.299198 -1742.293171
65937    gdb_65938               CC1(COC11CC1)C#N       2.25161    1.524400    1.333650   2.9903   75.90 -0.2485  0.0209  0.2694  1069.0605  0.146335 -401.929521 -401.920758 -401.919814 -401.963006  32.759 -1789.166211 -1799.665692 -1809.741604 -1667.300826
65938    gdb_65939               CC1(NCC11CC1)C#N       2.22609    1.479700    1.380380   3.1218   79.81 -0.2460  0.0206  0.2666  1083.2354  0.159064 -382.049979 -382.041123 -382.040179 -382.083281  33.641 -1852.483752 -1863.813427 -1874.482335 -1723.765968
65939    gdb_65940               CC1(NCC11CN1)C#N       2.21402    1.517330    1.398700   3.0825   76.33 -0.2533  0.0104  0.2637  1055.7972  0.147806 -398.091060 -398.082355 -398.081411 -398.124313  32.728 -1729.658277 -1740.193526 -1750.269438 -1607.287120
65940    gdb_65941               CC1(NCC11CO1)C#C       2.24069    1.495760    1.393670   0.7808   78.01 -0.2368  0.0344  0.2712  1066.2532  0.145396 -401.865574 -401.856628 -401.855684 -401.898934  33.995 -1749.038893 -1759.423539 -1769.499451 -1627.095069
65941    gdb_65942               CC1(NCC11CO1)C#N       2.25866    1.500910    1.409190   4.1161   72.77 -0.2596  0.0144  0.2740  1040.7998  0.135088 -417.972277 -417.963681 -417.962737 -418.005418  31.963 -1667.391814 -1677.106909 -1686.589825 -1551.687940
65942    gdb_65943               CC1(OCC11CC1)C#C       2.20935    1.526220    1.337050   1.8219   81.23 -0.2498  0.0262  0.2761  1093.5588  0.156510 -385.822656 -385.813529 -385.812585 -385.856256  34.830 -1870.711633 -1881.871881 -1892.540789 -1742.541037
65943    gdb_65944               CC1(OCC11CC1)C#N       2.21932    1.532670    1.354750   4.3410   75.88 -0.2723  0.0070  0.2793  1067.3530  0.146268 -401.929393 -401.920621 -401.919677 -401.962795  32.773 -1789.085890 -1799.579723 -1809.655635 -1667.168421
65944    gdb_65945               CC1(OCC11CN1)C#C       2.18355    1.583430    1.359500   1.9748   77.74 -0.2510  0.0174  0.2685  1062.3450  0.145347 -401.864897 -401.855947 -401.855002 -401.898385  33.848 -1748.614069 -1758.996206 -1769.071490 -1626.750567
65945    gdb_65946               CC1(OCC11CN1)C#N       2.20212    1.580390    1.374670   4.1747   72.45 -0.2677 -0.0025  0.2652  1038.5223  0.134993 -417.970229 -417.961611 -417.960667 -418.003548  31.856 -1666.106676 -1675.807965 -1685.290881 -1550.514498
65946    gdb_65947               CC1(OCC11CO1)C#C       2.24019    1.542730    1.366100   1.8403   74.27 -0.2599  0.0215  0.2815  1051.6302  0.132520 -421.745155 -421.736277 -421.735333 -421.778638  33.151 -1685.745825 -1695.284589 -1704.767505 -1570.616749
65947    gdb_65948               CC1(OCC11CO1)C#N       2.25896    1.546430    1.380490   5.1312   69.02 -0.2851  0.0008  0.2859  1026.7188  0.122220 -437.850371 -437.841848 -437.840903 -437.883617  31.129 -1603.165641 -1612.037991 -1620.927283 -1494.265219
65948    gdb_65949               NC1(CCC11CC1)C#N       2.16747    1.592420    1.308760   2.9623   79.80 -0.2647  0.0267  0.2914  1081.8163  0.159727 -382.054987 -382.046187 -382.045242 -382.088180  33.790 -1855.626317 -1866.991132 -1877.659413 -1726.840135
65949    gdb_65950               NC1(CCC11CN1)C#N       2.15576    1.643790    1.330250   2.9877   76.30 -0.2551  0.0162  0.2713  1051.9269  0.148486 -398.095992 -398.087343 -398.086398 -398.129132  32.867 -1732.753152 -1743.323541 -1753.398825 -1610.311086
65950    gdb_65951               NC1(CCC11CO1)C#N       2.26861    1.487920    1.408860   4.2240   72.58 -0.2665  0.0192  0.2857  1039.5354  0.135648 -417.977471 -417.968860 -417.967916 -418.010674  32.175 -1670.651096 -1680.356778 -1689.839694 -1554.986127
65951    gdb_65952               NC1(CNC11CC1)C#N       2.19979    1.581970    1.330340   3.5237   76.05 -0.2329  0.0216  0.2545  1059.1992  0.148038 -398.091264 -398.082481 -398.081537 -398.124807  33.235 -1729.786289 -1740.272592 -1750.348504 -1607.597109
65952    gdb_65953               NC1(COC11CC1)C#N       2.29174    1.530350    1.338190   2.1699   72.78 -0.2484  0.0177  0.2661  1046.6800  0.135244 -417.971593 -417.962873 -417.961929 -418.005102  32.397 -1666.962598 -1676.599882 -1686.082798 -1551.489647
65953    gdb_65954               OC1(CCC11CC1)C#C       2.26759    1.466770    1.369820   1.0097   81.77 -0.2519  0.0311  0.2830  1088.1089  0.156891 -385.827628 -385.818470 -385.817526 -385.861233  35.288 -1873.831608 -1884.972403 -1895.641311 -1745.664150
65954    gdb_65955               OC1(CCC11CC1)C#N       2.26781    1.482720    1.379370   3.0654   76.47 -0.2794  0.0118  0.2912  1062.7872  0.146700 -401.934406 -401.925665 -401.924721 -401.967753  33.144 -1792.231592 -1802.744878 -1812.820790 -1670.279611
65955    gdb_65956               OC1(CCC11CN1)C#C       2.25684    1.499470    1.393330   1.9596   78.15 -0.2429  0.0235  0.2664  1059.3566  0.145785 -401.870114 -401.861154 -401.860210 -401.903568  34.289 -1751.887784 -1762.263645 -1772.339557 -1630.002946
65956    gdb_65957               OC1(CCC11CN1)C#N       2.27375    1.504580    1.401540   3.3574   72.95 -0.2586  0.0038  0.2623  1035.7316  0.135454 -417.975603 -417.967030 -417.966086 -418.008823  32.226 -1669.478909 -1679.208436 -1688.691352 -1553.824608
65957    gdb_65958               OC1(CCC11CO1)C#C       2.29544    1.484640    1.399450   1.7643   74.51 -0.2519  0.0223  0.2742  1045.4437  0.132986 -421.751662 -421.742766 -421.741822 -421.785000  33.606 -1689.829026 -1699.356495 -1708.839411 -1574.608961
65958    gdb_65959               OC1(CCC11CO1)C#N       2.30744    1.496870    1.410310   4.3261   69.31 -0.2776  0.0016  0.2792  1020.2952  0.122680 -437.856802 -437.848319 -437.847375 -437.889867  31.519 -1607.201151 -1616.098601 -1624.988521 -1498.187150
65959    gdb_65960               OC1(CNC11CC1)C#N       2.30014    1.491560    1.381710   1.6632   72.87 -0.2333  0.0061  0.2394  1041.9966  0.135183 -417.970367 -417.961670 -417.960726 -418.004008  32.511 -1666.193272 -1675.844988 -1685.327904 -1550.803152
65960    gdb_65961               OC1(COC11CC1)C#C       2.34613    1.485050    1.355080   2.1971   74.58 -0.2331  0.0210  0.2541  1053.4355  0.132697 -421.745838 -421.736897 -421.735953 -421.779425  33.735 -1686.174414 -1695.673645 -1705.156561 -1571.110599
65961    gdb_65962               OC1(COC11CC1)C#N       2.34950    1.500670    1.365480   2.2062   69.52 -0.2509  0.0001  0.2511  1027.6223  0.122354 -437.850536 -437.841980 -437.841035 -437.883927  31.664 -1603.269180 -1612.120822 -1621.010114 -1494.459747
65962    gdb_65963               CC1(CCC11CC1)C=O       2.23873    1.445300    1.278110   2.7686   82.80 -0.2414 -0.0165  0.2249  1139.1692  0.180752 -387.080880 -387.071571 -387.070627 -387.115139  35.163 -2032.406897 -2045.230044 -2057.084944 -1891.278868
65963    gdb_65964               CC1(CCC11CN1)C=O       2.22614    1.487490    1.304450   2.4577   79.19 -0.2465 -0.0260  0.2205  1106.9942  0.169591 -403.122719 -403.113564 -403.112620 -403.156926  34.238 -1910.057075 -1922.087677 -1933.349581 -1775.273789
65964    gdb_65965               CC1(CCC11CO1)C=O       2.27547    1.437210    1.393680   3.4174   75.60 -0.2486 -0.0249  0.2238  1079.2308  0.156805 -423.006245 -422.997227 -422.996283 -423.040137  33.498 -1849.239530 -1860.467549 -1871.136457 -1720.996143
65965    gdb_65966               CC1(COC11CC1)C=O       2.37301    1.421060    1.280640   1.3970   75.65 -0.2372 -0.0288  0.2084  1103.1621  0.156659 -423.001306 -422.992204 -422.991260 -423.035478  33.626 -1846.140263 -1857.315571 -1867.984479 -1718.072579
65966    gdb_65967               CC1(NCC11CN1)C=O       2.21238    1.541960    1.327760   1.4082   76.01 -0.2351 -0.0372  0.1979  1076.4262  0.158024 -419.162383 -419.153303 -419.152359 -419.196821  33.609 -1786.342420 -1797.530906 -1808.199814 -1658.081463
65967    gdb_65968               CC1(NCC11CO1)C=O       2.34504    1.459990    1.301750   2.7628   72.76 -0.2379 -0.0341  0.2038  1076.2843  0.145293 -439.044883 -439.035943 -439.034999 -439.078721  32.883 -1724.881051 -1735.268835 -1745.344747 -1602.981153
65968    gdb_65969               CC1(OCC11CC1)C=O       2.15562    1.595370    1.316260   2.5298   75.44 -0.2400 -0.0302  0.2098  1079.4223  0.156431 -423.003674 -422.994486 -422.993542 -423.037891  33.749 -1847.626204 -1858.747546 -1869.416454 -1719.586758
65969    gdb_65970               CC1(OCC11CN1)C=O       2.07068    1.734640    1.373160   2.0203   71.76 -0.2482 -0.0396  0.2086  1034.9579  0.145326 -439.045859 -439.036905 -439.035960 -439.079623  32.767 -1725.493500 -1735.872499 -1745.947784 -1603.547166
65970    gdb_65971               CC1(OCC11CO1)C=O       2.25359    1.567530    1.310110   3.2068   68.47 -0.2481 -0.0372  0.2109  1048.6568  0.132462 -458.925806 -458.916889 -458.915945 -458.959830  32.095 -1662.430101 -1671.943765 -1681.426681 -1547.384483
65971    gdb_65972               OC1(CCC11CC1)C=O       2.37911    1.461750    1.282340   2.2865   76.47 -0.2596 -0.0344  0.2252  1092.7638  0.157790 -423.013606 -423.004941 -423.003997 -423.046862  33.304 -1853.858624 -1865.308153 -1875.977061 -1725.216141
65972    gdb_65973               OC1(CCC11CN1)C=O       2.41358    1.469050    1.292410   1.3189   72.84 -0.2486 -0.0432  0.2053  1068.1584  0.146673 -439.055038 -439.046571 -439.045626 -439.088081  32.350 -1731.253405 -1741.938001 -1752.013286 -1608.854637
65973    gdb_65974               OC1(CCC11CO1)C=O       2.42918    1.474680    1.294260   2.5961   69.17 -0.2588 -0.0401  0.2187  1053.1535  0.133801 -458.938058 -458.929663 -458.928719 -458.971093  31.669 -1670.118341 -1679.959565 -1689.442481 -1554.452117
65974    gdb_65975               OC1(COC11CC1)C=O       2.51851    1.431970    1.286740   0.6606   69.28 -0.2414 -0.0461  0.1953  1058.8000  0.133642 -458.931597 -458.923154 -458.922210 -458.964769  31.769 -1666.064005 -1675.875109 -1685.358025 -1550.483750
65975    gdb_65976               CC1(CCC1=O)C1CC1       2.25625    1.456660    1.329610   2.5197   81.99 -0.2361 -0.0197  0.2164  1129.1105  0.181224 -387.090981 -387.081732 -387.080788 -387.125208  34.974 -2038.745366 -2051.606163 -2063.461063 -1897.597256
65976    gdb_65977               CC1(CCC1=O)C1CO1       2.70371    1.289000    1.137570   1.3839   75.54 -0.2420 -0.0265  0.2154  1159.5810  0.157307 -423.011309 -423.002241 -423.001297 -423.046017  33.211 -1852.417236 -1863.613879 -1874.282787 -1724.685896
65977    gdb_65978               CC1(CCC1=O)N1CC1       2.43319    1.389740    1.292010   3.3745   79.49 -0.2349 -0.0196  0.2153  1123.5055  0.169265 -403.121990 -403.112968 -403.112024 -403.155809  34.103 -1909.599621 -1921.713682 -1932.975586 -1774.572862
65978    gdb_65979               CC1(CNC1=O)C1CC1       2.22525    1.506130    1.377460   3.3849   78.76 -0.2439  0.0367  0.2806  1091.1217  0.170804 -403.162318 -403.153220 -403.152276 -403.196112  34.123 -1934.905804 -1946.972174 -1958.234078 -1799.863357
65979    gdb_65980               CC1(CNC1=O)C1CN1       2.69486    1.285750    1.161330   3.0191   75.88 -0.2402  0.0318  0.2719  1149.3650  0.159717 -419.198568 -419.189581 -419.188637 -419.232839  33.112 -1809.048834 -1820.295677 -1830.964585 -1680.683083
65980    gdb_65981               CC1(CNC1=O)C1CO1       2.74401    1.288040    1.163660   2.2425   72.30 -0.2496  0.0287  0.2782  1129.0504  0.146991 -439.082553 -439.073712 -439.072768 -439.116492  32.304 -1748.519316 -1758.969223 -1769.045135 -1626.682796
65981    gdb_65982               CC1(CNC1=O)N1CC1       2.27747    1.564560    1.425540   2.5693   75.93 -0.2201  0.0292  0.2493  1047.4590  0.158923 -419.196810 -419.187890 -419.186946 -419.230347  33.251 -1807.945673 -1819.234560 -1829.903468 -1679.119330
65982    gdb_65983               CC1(COC1=N)C1CC1       2.24870    1.492050    1.368790   2.3251   79.08 -0.2631  0.0287  0.2918  1095.0613  0.170884 -403.138371 -403.129517 -403.128573 -403.171873  33.562 -1919.878846 -1932.098328 -1943.360232 -1784.653166
65983    gdb_65984               CC1(COC1=N)C1CN1       2.27549    1.531060    1.385330   2.7135   75.57 -0.2418  0.0190  0.2608  1061.1021  0.159890 -419.179453 -419.170790 -419.169845 -419.212746  32.479 -1797.053999 -1808.504156 -1819.172436 -1668.074544
65984    gdb_65985               CC1(COC1=N)C1CO1       2.79772    1.278660    1.163120   0.7813   72.49 -0.2675  0.0216  0.2890  1130.7635  0.147045 -439.058181 -439.049558 -439.048614 -439.091896  31.773 -1733.225666 -1743.812370 -1753.888283 -1611.248584
65985    gdb_65986               CC1(COC1=N)N1CC1       2.49410    1.403440    1.333420   3.1079   76.75 -0.2414  0.0249  0.2663  1090.5200  0.158695 -419.167848 -419.159145 -419.158201 -419.201229  32.778 -1789.771757 -1801.196814 -1811.865722 -1660.847523
65986    gdb_65987               CC1(COC1=O)C1CC1       2.26312    1.506500    1.376980   3.8729   74.14 -0.2690  0.0108  0.2797  1074.0453  0.158842 -423.042855 -423.034114 -423.033170 -423.076412  32.559 -1872.212635 -1883.614473 -1894.283381 -1743.759032
65987    gdb_65988               CC1(COC1=O)C1CN1       2.76922    1.270990    1.161020   3.3381   71.22 -0.2560  0.0057  0.2616  1134.2032  0.147774 -439.078373 -439.069755 -439.068811 -439.112349  31.540 -1745.896328 -1756.486170 -1766.562082 -1624.083026
65988    gdb_65989               CC1(COC1=O)C1CO1       2.39240    1.488770    1.329150   4.0904   67.51 -0.2689  0.0056  0.2745  1045.9161  0.134764 -458.961506 -458.952962 -458.952018 -458.995172  30.833 -1684.832172 -1694.579897 -1704.062813 -1569.561906
65989    gdb_65990               CC1(COC1=O)N1CC1       2.32723    1.560490    1.418650   2.7391   71.38 -0.2385  0.0029  0.2413  1031.9249  0.146887 -439.077005 -439.068419 -439.067475 -439.110324  31.727 -1745.037896 -1755.647818 -1765.723730 -1622.812320
65990    gdb_65991               CC1(NCC1=O)C1CC1       2.60979    1.285630    1.171430   2.5168   79.58 -0.2344 -0.0206  0.2138  1175.2385  0.169961 -403.128800 -403.119678 -403.118734 -403.162947  34.268 -1913.872957 -1925.924267 -1937.186171 -1779.052021
65991    gdb_65992               CC1(NCC1=O)C1CN1       2.43197    1.375740    1.292660   2.7518   75.37 -0.2435 -0.0270  0.2165  1106.8652  0.158593 -419.168267 -419.159376 -419.158432 -419.201815  33.368 -1790.034683 -1801.341768 -1812.010676 -1661.215243
65992    gdb_65993               CC1(NCC1=O)C1CO1       2.49024    1.379990    1.296130   2.4721   71.92 -0.2441 -0.0266  0.2175  1087.5101  0.145883 -439.053654 -439.044707 -439.043762 -439.087764  32.532 -1730.384933 -1740.768324 -1750.843609 -1608.655717
65993    gdb_65994               CC1(OCC1=O)C1CC1       2.24281    1.509210    1.375120   1.0062   75.07 -0.2536 -0.0315  0.2221  1078.7588  0.157001 -423.012980 -423.003942 -423.002997 -423.046897  33.471 -1853.465803 -1864.681272 -1875.349552 -1725.238104
65994    gdb_65995               CC1(OCC1=O)C1CN1       2.52570    1.370550    1.308130   2.2330   71.97 -0.2473 -0.0357  0.2116  1085.6789  0.146122 -439.054462 -439.045641 -439.044697 -439.088173  32.335 -1730.891960 -1741.354418 -1751.430330 -1608.912368
65995    gdb_65996               CC1(OCC1=O)C1CO1       2.41230    1.470000    1.365230   2.2986   68.58 -0.2540 -0.0311  0.2229  1044.5458  0.133216 -458.935862 -458.927146 -458.926201 -458.969468  31.617 -1668.740331 -1678.380125 -1687.862413 -1553.432415
65996    gdb_65997               NC1(CNC1=O)C1CN1       2.28475    1.557060    1.395220   5.0454   71.95 -0.2387  0.0208  0.2595  1035.1880  0.148698 -435.244166 -435.235384 -435.234440 -435.277726  32.718 -1689.057818 -1699.544121 -1709.620033 -1566.623282
65997    gdb_65998               NC1(CNC1=O)C1CO1       2.80365    1.318200    1.175350   3.2728   69.10 -0.2391  0.0215  0.2606  1098.4168  0.136102 -455.127340 -455.118740 -455.117796 -455.160799  31.884 -1628.019390 -1637.731347 -1647.214263 -1512.259039
65998    gdb_65999               NC1(COC1=N)C1CN1       2.84491    1.287490    1.162550   1.9482   72.84 -0.2466  0.0169  0.2635  1126.0094  0.149197 -435.222128 -435.213595 -435.212651 -435.255533  31.947 -1675.228774 -1685.871327 -1695.947239 -1552.696974
65999    gdb_66000               NC1(COC1=N)C1CO1       2.85509    1.309580    1.178540   1.7870   69.37 -0.2505  0.0143  0.2648  1098.6886  0.136055 -455.102824 -455.094433 -455.093489 -455.136052  31.371 -1612.635379 -1622.478485 -1631.961401 -1496.730074
66000    gdb_66001               NC1(COC1=O)C1CC1       2.26461    1.532430    1.398330   4.5354   70.89 -0.2512  0.0047  0.2559  1046.3527  0.147676 -439.083506 -439.074856 -439.073912 -439.117015  32.302 -1749.117332 -1759.687093 -1769.763005 -1627.010983
66001    gdb_66002               NC1(COC1=O)C1CN1       2.31445    1.553950    1.399110   4.2869   67.56 -0.2514 -0.0036  0.2478  1018.5852  0.136609 -455.123594 -455.115123 -455.114178 -455.157003  31.243 -1625.668741 -1635.461646 -1644.943935 -1509.877015
66002    gdb_66003               NC1(COC1=O)C1CO1       2.87348    1.308430    1.179960   2.9256   64.49 -0.2570 -0.0040  0.2530  1080.5644  0.124131 -475.006842 -474.998627 -474.997683 -475.039947  30.309 -1564.676749 -1573.741744 -1582.631664 -1455.431824
66003    gdb_66004               OC1(CCC1=O)C1CC1       2.71291    1.308580    1.184340   1.9880   76.04 -0.2417 -0.0284  0.2134  1144.1549  0.157648 -423.017016 -423.008043 -423.007098 -423.050930  33.744 -1855.998430 -1867.254686 -1877.922966 -1727.768848
66004    gdb_66005               OC1(CCC1=O)C1CN1       2.74486    1.320780    1.196470   1.5146   72.43 -0.2404 -0.0367  0.2036  1113.7818  0.146712 -439.057692 -439.048938 -439.047994 -439.091386  32.612 -1732.918814 -1743.423315 -1753.499227 -1610.928555
66005    gdb_66006               OC1(CCC1=O)C1CO1       2.63960    1.405700    1.241500   1.6736   68.42 -0.2507 -0.0326  0.2181  1067.3959  0.133752 -458.937758 -458.929096 -458.928152 -458.971268  31.974 -1669.930088 -1679.603767 -1689.086683 -1554.561931
66006    gdb_66007               OC1(CNC1=N)C1CO1       2.65899    1.355910    1.279470   2.2517   69.96 -0.2402  0.0239  0.2641  1071.7379  0.135146 -455.101345 -455.092607 -455.091663 -455.134870  32.265 -1611.707293 -1621.332654 -1630.815570 -1495.988359
66007    gdb_66008               OC1(CNC1=O)C1CC1       2.25331    1.527320    1.390610   3.4235   71.78 -0.2436  0.0165  0.2601  1049.0151  0.146848 -439.084576 -439.075630 -439.074686 -439.118436  33.107 -1749.788766 -1760.172785 -1770.248697 -1627.902673
66008    gdb_66009               OC1(CNC1=O)C1CN1       2.84881    1.321490    1.169910   2.2543   68.98 -0.2423  0.0129  0.2553  1099.4327  0.136285 -455.127097 -455.118489 -455.117545 -455.160664  31.704 -1627.866905 -1637.573842 -1647.056758 -1512.174326
66009    gdb_66010               OC1(CNC1=O)C1CO1       2.64019    1.342180    1.289670   2.5638   65.04 -0.2523  0.0149  0.2672  1055.6979  0.123066 -475.005851 -474.997156 -474.996211 -475.039544  31.289 -1564.054887 -1572.818678 -1581.707971 -1455.178938
66010    gdb_66011               OC1(COC1=N)C1CC1       2.31571    1.508900    1.363440   1.8174   72.05 -0.2641  0.0174  0.2815  1054.9435  0.147151 -439.063507 -439.054864 -439.053919 -439.096929  32.432 -1736.567779 -1747.141933 -1757.217218 -1614.406837
66011    gdb_66012               OC1(COC1=N)C1CN1       2.89462    1.314730    1.171570   1.0631   69.24 -0.2504  0.0062  0.2566  1099.9367  0.136088 -455.103122 -455.094630 -455.093686 -455.136622  31.358 -1612.822377 -1622.602105 -1632.085021 -1497.087754
66012    gdb_66013               OC1(COC1=N)C1CO1       2.65718    1.358360    1.292790   1.6694   65.60 -0.2717  0.0066  0.2783  1053.2674  0.122882 -474.982313 -474.973757 -474.972813 -475.015923  30.887 -1549.284580 -1558.135595 -1567.025515 -1440.356548
66013    gdb_66014               OC1(COC1=O)C1CC1       2.28282    1.532870    1.396220   3.0255   67.36 -0.2675 -0.0091  0.2585  1030.3150  0.134999 -458.963892 -458.955385 -458.954441 -458.997308  31.453 -1686.329409 -1696.100351 -1705.583267 -1570.902266
66014    gdb_66015               OC1(COC1=O)C1CN1       2.88631    1.318200    1.179540   2.3407   64.81 -0.2536 -0.0172  0.2365  1080.2371  0.123791 -475.004837 -474.996319 -474.995375 -475.038619  30.513 -1563.418593 -1572.293453 -1581.183373 -1454.598492
66015    gdb_66016               OC1(COC1=O)C1CO1       2.65921    1.367500    1.289470   3.7139   60.87 -0.2752 -0.0159  0.2593  1034.8580  0.110857 -494.883883 -494.875485 -494.874541 -494.917428  29.843 -1499.789808 -1507.851416 -1516.148340 -1397.558552
66016    gdb_66017                CC1(CCC1C#C)C#C       2.27368    1.333730    1.107410   0.7156   88.33 -0.2487  0.0306  0.2792  1201.7500  0.156399 -348.681915 -348.672384 -348.671439 -348.715778  36.524 -1919.071242 -1929.978603 -1940.646884 -1791.321704
66017    gdb_66018                CC1(CCC1C#C)C#N       2.29281    1.336700    1.114270   3.9862   82.63 -0.2727  0.0133  0.2860  1175.1504  0.146241 -364.789907 -364.780735 -364.779791 -364.823627  34.345 -1838.233022 -1848.476479 -1858.552391 -1716.771125
66018    gdb_66019                CC1(CCC1C#N)C#C       2.29093    1.339990    1.115490   3.9015   82.71 -0.2721  0.0118  0.2839  1173.5626  0.146238 -364.789699 -364.780546 -364.779602 -364.823400  34.342 -1838.102500 -1848.357880 -1858.433792 -1716.628681
66019    gdb_66020                CC1(CCC1C#N)C#N       2.31821    1.339020    1.121860   4.4273   77.10 -0.3176 -0.0063  0.3113  1147.7861  0.135991 -380.895665 -380.886852 -380.885908 -380.929231  32.256 -1755.992948 -1765.572500 -1775.055416 -1640.811788
66020    gdb_66021                CC1(CNC1C#C)C#N       2.35321    1.334780    1.122390   3.1362   79.21 -0.2544  0.0063  0.2607  1152.2944  0.134961 -380.826234 -380.817228 -380.816284 -380.859785  33.461 -1712.424370 -1721.882813 -1731.365729 -1597.233798
66021    gdb_66022                CC1(CNC1C#N)C#C       2.36265    1.332670    1.122900   4.3115   79.10 -0.2567  0.0030  0.2596  1151.5851  0.134900 -380.825500 -380.816488 -380.815544 -380.859066  33.530 -1711.963779 -1721.418457 -1730.901373 -1596.782619
66022    gdb_66023                CC1(CNC1C#N)C#N       2.38792    1.333380    1.129840   3.9663   73.66 -0.2744 -0.0148  0.2596  1125.5483  0.124607 -396.930732 -396.922060 -396.921115 -396.964140  31.473 -1629.393634 -1638.172485 -1647.061778 -1520.490703
66023    gdb_66024                CC1(COC1C#C)C#C       2.48131    1.290680    1.120640   1.4985   80.93 -0.2550  0.0100  0.2650  1162.7533  0.132405 -384.598157 -384.588828 -384.587884 -384.632194  34.684 -1730.179110 -1739.435495 -1748.918411 -1615.653697
66024    gdb_66025                CC1(COC1C#C)C#N       2.49946    1.295700    1.126920   2.9886   75.49 -0.2747 -0.0068  0.2678  1136.0466  0.122145 -400.704425 -400.695437 -400.694492 -400.738337  32.573 -1648.259065 -1656.840251 -1665.729543 -1540.032588
66025    gdb_66026                CC1(COC1C#N)C#C       2.52899    1.288170    1.128730   4.0870   75.31 -0.2812 -0.0120  0.2692  1135.5046  0.122084 -400.702673 -400.693675 -400.692731 -400.736693  32.637 -1647.159669 -1655.734580 -1664.624500 -1539.000963
66026    gdb_66027                CC1(COC1C#N)C#N       2.55773    1.290730    1.134380   2.7654   69.94 -0.3019 -0.0298  0.2721  1109.3135  0.111768 -416.806771 -416.798097 -416.797153 -416.840685  30.598 -1563.877930 -1571.766973 -1580.063897 -1462.030082
66027    gdb_66028                CC1(NCC1C#C)C#N       2.79914    1.241610    1.119480   2.7601   79.43 -0.2532  0.0057  0.2589  1148.9292  0.134732 -380.828303 -380.819207 -380.818263 -380.862039  33.659 -1713.722686 -1723.124654 -1732.607570 -1598.648203
66028    gdb_66029                CC1(NCC1C#N)C#C       2.80627    1.242040    1.121980   4.4536   79.39 -0.2490  0.0052  0.2542  1146.6461  0.134805 -380.828505 -380.819438 -380.818494 -380.862237  33.581 -1713.849443 -1723.269608 -1732.752524 -1598.772450
66029    gdb_66030                CC1(NCC1C#N)C#N       2.82251    1.252880    1.127010   2.1458   73.90 -0.2716 -0.0134  0.2582  1119.2960  0.124433 -396.933639 -396.924907 -396.923963 -396.967176  31.586 -1631.217803 -1639.959003 -1648.848923 -1522.395820
66030    gdb_66031                CC1(OCC1C#C)C#C       2.56786    1.264980    1.126420   1.3375   81.01 -0.2549  0.0137  0.2686  1163.0311  0.132231 -384.602162 -384.592783 -384.591839 -384.636399  34.837 -1732.692284 -1741.917293 -1751.400209 -1618.292373
66031    gdb_66032                CC1(OCC1C#C)C#N       2.62948    1.259160    1.134110   4.0627   75.40 -0.2805 -0.0055  0.2750  1136.6241  0.121846 -400.707630 -400.698555 -400.697611 -400.741913  32.807 -1650.270231 -1658.796824 -1667.686744 -1542.276560
66032    gdb_66033                CC1(OCC1C#N)C#C       2.59713    1.269610    1.135480   2.6610   75.60 -0.2741 -0.0050  0.2691  1134.2166  0.121940 -400.708272 -400.699250 -400.698306 -400.742421  32.723 -1650.673092 -1659.232942 -1668.122862 -1542.595335
66033    gdb_66034                CC1(OCC1C#N)C#N       2.67318    1.263000    1.143110   1.8963   70.08 -0.3005 -0.0247  0.2758  1107.5096  0.111496 -416.811640 -416.802920 -416.801976 -416.845705  30.769 -1566.933271 -1574.793449 -1583.090373 -1465.180177
66034    gdb_66035                NC1(CCC1C#C)C#N       2.29302    1.384970    1.117000   2.9768   79.49 -0.2640  0.0105  0.2745  1147.4609  0.135469 -380.834746 -380.825769 -380.824824 -380.868197  33.814 -1717.765727 -1727.242368 -1736.724656 -1602.512404
66035    gdb_66036                NC1(CCC1C#N)C#C       2.29205    1.387630    1.119190   4.1659   79.46 -0.2591  0.0099  0.2690  1145.9460  0.135501 -380.834942 -380.825966 -380.825022 -380.868430  33.776 -1717.888719 -1727.365987 -1736.848903 -1602.658614
66036    gdb_66037                NC1(CCC1C#N)C#N       2.31880    1.386070    1.124420   3.9995   73.97 -0.2836 -0.0083  0.2753  1120.9058  0.125183 -396.940448 -396.931827 -396.930883 -396.973749  31.741 -1635.490512 -1644.301366 -1653.191286 -1526.520437
66037    gdb_66038                NC1(CNC1C#C)C#N       2.35181    1.372150    1.136890   3.6713   75.81 -0.2570  0.0031  0.2601  1122.2118  0.123930 -396.869557 -396.860660 -396.859715 -396.903066  33.040 -1591.005771 -1599.643433 -1608.532725 -1482.166218
66038    gdb_66039                NC1(CNC1C#N)C#C       2.40605    1.349270    1.127570   4.9053   75.82 -0.2510  0.0017  0.2527  1128.1093  0.123845 -396.867524 -396.858566 -396.857622 -396.901088  33.157 -1589.730046 -1598.329429 -1607.219349 -1480.925005
66039    gdb_66040                NC1(CNC1C#N)C#N       2.43181    1.350150    1.132950   3.5216   70.50 -0.2681 -0.0163  0.2517  1102.6901  0.113411 -412.972455 -412.963822 -412.962877 -413.005866  31.197 -1506.971021 -1514.885165 -1523.181461 -1404.447346
66040    gdb_66041                NC1(COC1C#C)C#N       2.53992    1.315630    1.128240   2.2576   72.42 -0.2731 -0.0092  0.2639  1112.8751  0.111124 -416.746608 -416.737713 -416.736769 -416.780369  32.190 -1526.125106 -1533.875469 -1542.172393 -1424.181249
66041    gdb_66042                NC1(COC1C#N)C#C       2.56269    1.309140    1.131650   4.9809   72.17 -0.2683 -0.0127  0.2557  1112.1962  0.111090 -416.745439 -416.736524 -416.735580 -416.779301  32.215 -1525.391548 -1533.129361 -1541.426285 -1423.511069
66042    gdb_66043                NC1(COC1C#N)C#N       2.58573    1.312540    1.135930   2.7926   66.92 -0.2932 -0.0309  0.2623  1086.7787  0.100668 -432.849098 -432.840519 -432.839575 -432.882785  30.252 -1441.834332 -1448.893808 -1456.597736 -1346.221413
66043    gdb_66044                OC1(CCC1C#C)C#C       2.34145    1.366540    1.103310   1.7163   81.60 -0.2502  0.0219  0.2721  1163.4483  0.132518 -384.604184 -384.594847 -384.593903 -384.637957  35.362 -1733.961107 -1743.212472 -1752.695388 -1619.270032
66044    gdb_66045                OC1(CCC1C#C)C#N       2.35692    1.370280    1.110550   3.4312   76.11 -0.2688  0.0030  0.2718  1137.1521  0.122295 -400.709872 -400.700938 -400.699994 -400.743417  33.204 -1651.677107 -1660.292178 -1669.182098 -1543.220334
66045    gdb_66046                OC1(CCC1C#N)C#C       2.28983    1.421450    1.132280   3.6261   75.78 -0.2773  0.0038  0.2811  1121.0464  0.122528 -400.715289 -400.706425 -400.705481 -400.748818  33.012 -1655.076323 -1663.735319 -1672.625239 -1546.609510
66046    gdb_66047                OC1(CCC1C#N)C#N       2.39208    1.370990    1.116550   5.1034   70.60 -0.3124 -0.0158  0.2966  1110.3168  0.111963 -416.815481 -416.806875 -416.805931 -416.848911  31.170 -1569.343533 -1577.275247 -1585.572171 -1467.191971
66047    gdb_66048                OC1(CNC1C#C)C#C       2.45122    1.336710    1.112070   2.4024   78.08 -0.2351  0.0159  0.2511  1143.8133  0.121044 -400.638792 -400.629498 -400.628554 -400.672655  34.590 -1607.073767 -1615.462935 -1624.352855 -1498.816542
66048    gdb_66049                OC1(CNC1C#C)C#N       2.46876    1.341080    1.119540   2.4698   72.74 -0.2534 -0.0032  0.2502  1117.2304  0.110732 -416.743725 -416.734843 -416.733899 -416.777312  32.484 -1524.315997 -1532.074519 -1540.371443 -1422.262954
66049    gdb_66050                OC1(CNC1C#N)C#C       2.39600    1.380760    1.140050   4.5866   72.15 -0.2565 -0.0036  0.2528  1104.0325  0.110965 -416.748375 -416.739558 -416.738613 -416.781930  32.358 -1527.233914 -1535.033224 -1543.329520 -1425.160790
66050    gdb_66051                OC1(CNC1C#N)C#N       2.51824    1.338660    1.125130   4.6334   67.16 -0.2736 -0.0233  0.2503  1090.6868  0.100311 -432.848139 -432.839562 -432.838618 -432.881621  30.548 -1441.232551 -1448.293282 -1455.997210 -1345.490993
66051    gdb_66052                OC1(COC1C#C)C#C       2.52614    1.335070    1.139000   2.1081   73.93 -0.2601  0.0022  0.2623  1113.3885  0.108513 -420.521898 -420.512720 -420.511776 -420.555993  33.498 -1545.992668 -1553.566074 -1561.862998 -1444.618589
66052    gdb_66053                OC1(COC1C#C)C#N       2.75819    1.279850    1.123960   2.3694   69.06 -0.2761 -0.0169  0.2593  1098.3160  0.097953 -436.622749 -436.613843 -436.612898 -436.657240  31.556 -1460.673407 -1467.528315 -1475.231616 -1365.925196
66053    gdb_66054                OC1(COC1C#N)C#C       2.61895    1.310100    1.144990   4.5496   68.52 -0.2849 -0.0177  0.2672  1090.6144  0.098257 -436.626136 -436.617365 -436.616421 -436.660161  31.393 -1462.798780 -1469.738402 -1477.442330 -1367.758149
66054    gdb_66055                OC1(COC1C#N)C#N       2.84778    1.279830    1.128620   3.1591   63.47 -0.3061 -0.0384  0.2677  1069.9666  0.087508 -452.725187 -452.716601 -452.715657 -452.759193  29.656 -1376.350003 -1382.516534 -1389.627466 -1287.674823
66055    gdb_66056                CC1(CCC1C#C)C=O       2.50649    1.225400    1.102510   2.2278   82.63 -0.2475 -0.0274  0.2201  1202.8011  0.156323 -385.861027 -385.851435 -385.850491 -385.895658  35.285 -1894.789781 -1905.658237 -1916.327145 -1767.266147
66056    gdb_66057                CC1(CCC1C#N)C=O       2.53765    1.229450    1.103940   2.2409   76.94 -0.2652 -0.0423  0.2228  1175.9081  0.146118 -401.968127 -401.958902 -401.957958 -402.002650  33.156 -1813.391823 -1823.601395 -1833.677307 -1692.177792
66057    gdb_66058                CC1(CNC1C#N)C=O       2.22440    1.345790    1.218170   4.4664   73.22 -0.2599 -0.0464  0.2135  1120.1730  0.134736 -418.004260 -417.995138 -417.994194 -418.038657  32.384 -1687.461435 -1696.846459 -1706.329375 -1572.545712
66058    gdb_66059                CC1(COC1C#C)C=O       2.39946    1.278660    1.220340   3.1320   74.89 -0.2593 -0.0358  0.2234  1131.0774  0.132319 -421.776439 -421.767055 -421.766110 -421.811232  33.461 -1705.376817 -1714.598061 -1724.080350 -1591.069777
66059    gdb_66060                CC1(COC1C#N)C=O       2.42515    1.288930    1.231670   4.3877   69.51 -0.2797 -0.0507  0.2290  1101.2654  0.122067 -437.881369 -437.872391 -437.871447 -437.915668  31.427 -1622.617165 -1631.203998 -1640.093918 -1514.377510
66060    gdb_66061                CC1(NCC1C#N)C=O       2.50888    1.278530    1.218950   3.8881   73.92 -0.2500 -0.0486  0.2014  1113.8981  0.134670 -418.008049 -417.999020 -417.998076 -418.042076  32.419 -1689.839066 -1699.282449 -1708.765365 -1574.691165
66061    gdb_66062                CC1(OCC1C#C)C=O       2.39659    1.289070    1.208440   1.7219   74.75 -0.2488 -0.0358  0.2130  1132.0809  0.132227 -421.782518 -421.773137 -421.772193 -421.817091  33.708 -1709.191444 -1718.414571 -1727.897487 -1594.746353
66062    gdb_66063                CC1(OCC1C#N)C=O       2.41959    1.291730    1.228550   2.5108   69.60 -0.2653 -0.0511  0.2143  1101.4205  0.121897 -437.888819 -437.879804 -437.878860 -437.923152  31.636 -1627.292107 -1635.855722 -1644.745642 -1519.073787
66063    gdb_66064                OC1(CCC1C#C)C=O       2.21662    1.455770    1.088600   2.2570   76.33 -0.2530 -0.0452  0.2077  1148.6242  0.132985 -421.789214 -421.780150 -421.779206 -421.823155  33.701 -1713.393244 -1722.815292 -1732.298208 -1598.551567
66064    gdb_66065                OC1(CCC1C#N)C=O       2.26098    1.446270    1.091040   5.0084   70.67 -0.2812 -0.0609  0.2203  1124.4415  0.122718 -437.895973 -437.887275 -437.886331 -437.929772  31.577 -1631.781306 -1640.543842 -1649.433762 -1523.227897
66065    gdb_66066                OC1(CNC1C#C)C=O       2.35056    1.400390    1.085290   2.7017   72.89 -0.2435 -0.0508  0.1927  1134.8983  0.121691 -437.823602 -437.814703 -437.813759 -437.857505  32.763 -1586.367852 -1595.004259 -1603.894179 -1477.879704
66066    gdb_66067                OC1(CNC1C#N)C=O       2.39769    1.393830    1.089110   5.5653   67.18 -0.2631 -0.0665  0.1965  1109.7943  0.111353 -453.929279 -453.920726 -453.919781 -453.963008  30.752 -1504.076950 -1512.041294 -1520.337590 -1401.856989
66067    gdb_66068                OC1(COC1C#C)C=O       2.79179    1.286250    1.082580   0.4000   68.79 -0.2669 -0.0540  0.2129  1118.5919  0.109327 -457.705107 -457.696416 -457.695472 -457.738813  31.634 -1524.282112 -1532.160487 -1540.457411 -1422.407908
66068    gdb_66069                OC1(COC1C#N)C=O       2.81565    1.290300    1.086730   3.9748   63.22 -0.2916 -0.0708  0.2208  1093.1280  0.098913 -473.808676 -473.800327 -473.799382 -473.842186  29.664 -1440.668420 -1447.872223 -1455.575524 -1345.048599
66069    gdb_66070                CC1(CCC1C=O)C#C       2.07915    1.336940    1.078400   2.9031   82.84 -0.2456 -0.0322  0.2134  1221.2333  0.156447 -385.856275 -385.846769 -385.845825 -385.890906  35.273 -1891.807858 -1902.730280 -1913.399188 -1764.284224
66070    gdb_66071                CC1(CCC1C=O)C#N       2.09923    1.455160    1.155470   4.8772   76.71 -0.2635 -0.0381  0.2254  1143.3292  0.146167 -401.964834 -401.955719 -401.954774 -401.998925  33.095 -1811.325436 -1821.604034 -1831.679318 -1689.840321
66071    gdb_66072                CC1(CCN1C=O)C#C       2.23291    1.344420    1.137910   4.0417   79.89 -0.2449  0.0197  0.2646  1175.0681  0.145454 -401.927081 -401.917651 -401.916707 -401.961763  34.153 -1787.635089 -1797.716021 -1807.791933 -1666.520832
66072    gdb_66073                CC1(CCN1C=O)C#N       2.27242    1.330250    1.145860   4.7087   74.82 -0.2615  0.0021  0.2635  1152.3755  0.135084 -418.032193 -418.023077 -418.022133 -418.066831  32.159 -1704.989644 -1714.378433 -1723.861349 -1590.225150
66073    gdb_66074                CC1(CNC1C=O)C#N       2.12913    1.461390    1.152270   4.4024   73.05 -0.2537 -0.0461  0.2076  1123.6373  0.134631 -418.003106 -417.993988 -417.993044 -418.037586  32.437 -1686.737289 -1696.124824 -1705.607740 -1571.873649
66074    gdb_66075                CC1(COC1C=O)C#C       2.79499    1.202620    1.103590   3.3602   75.49 -0.2513 -0.0382  0.2131  1163.3238  0.132327 -421.773929 -421.764634 -421.763690 -421.808364  33.453 -1703.801769 -1713.078862 -1722.561778 -1589.270081
66075    gdb_66076                CC1(COC1C=O)C#N       2.81219    1.208230    1.110150   1.2054   69.99 -0.2680 -0.0544  0.2136  1135.7074  0.122059 -437.879323 -437.870364 -437.869420 -437.913681  31.377 -1621.333281 -1629.932037 -1638.821957 -1513.130649
66076    gdb_66077                CC1(NCC1C=O)C#N       2.57816    1.207570    1.111200   2.9223   73.78 -0.2637 -0.0475  0.2162  1164.7541  0.134782 -418.003680 -417.994611 -417.993667 -418.037972  32.476 -1687.097480 -1696.515762 -1705.998678 -1572.115868
66077    gdb_66078                CC1(OCC1C=O)C#C       2.32259    1.366370    1.158460   1.9374   74.99 -0.2601 -0.0365  0.2237  1134.6542  0.131951 -421.776350 -421.766942 -421.765998 -421.811269  33.665 -1705.320968 -1714.527153 -1724.010069 -1591.092995
66078    gdb_66079                CC1(OCC1C=O)C#N       2.39049    1.354190    1.165780   3.8742   69.63 -0.2765 -0.0509  0.2256  1108.8514  0.121620 -437.881610 -437.872537 -437.871592 -437.916447  31.647 -1622.768394 -1631.295614 -1640.184907 -1514.866339
66079    gdb_66080                OC1(CCC1C=O)C#C       2.58876    1.209980    1.097000   3.9080   75.67 -0.2444 -0.0246  0.2198  1175.7886  0.132389 -421.781995 -421.772527 -421.771583 -421.816615  34.275 -1708.863257 -1718.031791 -1727.514707 -1594.447658
66080    gdb_66081                OC1(CCC1C=O)C#N       2.75992    1.222740    1.077070   2.3322   70.21 -0.2621 -0.0374  0.2247  1147.4770  0.122122 -437.888999 -437.880026 -437.879082 -437.923258  32.014 -1627.405058 -1635.995029 -1644.884949 -1519.140303
66081    gdb_66082                OC1(CNC1C=O)C#C       2.22733    1.503230    1.177960   3.1851   71.24 -0.2397 -0.0380  0.2017  1090.4948  0.121505 -437.822470 -437.813512 -437.812568 -437.856318  32.947 -1585.657512 -1594.256896 -1603.146816 -1477.134851
66082    gdb_66083                OC1(CNC1C=O)C#N       2.24065    1.389750    1.114970   4.2876   66.76 -0.2526 -0.0483  0.2043  1115.1229  0.110707 -453.923310 -453.914390 -453.913445 -453.957612  31.442 -1500.331348 -1508.065397 -1516.361693 -1398.470950
66083    gdb_66084                OC1(COC1C=O)C#C       2.30672    1.469980    1.174980   1.6490   67.53 -0.2573 -0.0469  0.2104  1077.1697  0.108669 -457.701735 -457.692809 -457.691865 -457.735753  32.126 -1522.166152 -1529.897062 -1538.193986 -1420.487731
66084    gdb_66085                OC1(COC1C=O)C#N       2.38341    1.354860    1.124800   3.5728   63.16 -0.2657 -0.0580  0.2077  1094.0457  0.097823 -473.801354 -473.792461 -473.791517 -473.835972  30.564 -1436.073799 -1442.936238 -1450.640166 -1341.149258
66085    gdb_66086                CC1(CCC1C=O)C=O       2.25344    1.337320    1.139200   2.4019   76.41 -0.2519 -0.0340  0.2178  1169.9036  0.156172 -423.036567 -423.027005 -423.026061 -423.071680  34.050 -1868.266858 -1879.153512 -1889.822420 -1740.789660
66086    gdb_66087                CC1(CCN1C=O)C=O       2.49248    1.226820    1.054940   3.3236   74.97 -0.2482 -0.0450  0.2032  1204.6548  0.145356 -439.106890 -439.097418 -439.096474 -439.142278  33.054 -1763.791002 -1773.844951 -1783.920863 -1642.863743
66087    gdb_66088                CC1(COC1C=O)C=O       2.61001    1.232130    1.190210   3.4575   69.58 -0.2523 -0.0441  0.2082  1127.2793  0.132233 -458.952425 -458.943105 -458.942161 -458.987518  32.223 -1679.133763 -1688.394541 -1697.877457 -1564.758952
66088    gdb_66089                CC1(OCC1C=O)C=O       2.59830    1.222980    1.193540   1.0382   69.43 -0.2539 -0.0432  0.2107  1128.7345  0.132283 -458.959677 -458.950353 -458.949409 -458.994753  32.407 -1683.684458 -1692.942726 -1702.425642 -1569.298980
66089    gdb_66090                OC1(CCC1C=O)C=O       2.44743    1.273520    1.057010   3.7391   70.46 -0.2525 -0.0546  0.1978  1172.7983  0.133279 -458.967428 -458.958506 -458.957561 -459.001666  32.302 -1688.548280 -1698.058807 -1707.541095 -1573.636950
66090    gdb_66091                OC1(CNC1C=O)C=O       2.15111    1.474750    1.090760   4.0811   66.96 -0.2427 -0.0604  0.1822  1123.7235  0.121674 -475.004752 -474.995841 -474.994897 -475.039289  31.656 -1563.365255 -1571.993504 -1580.883424 -1455.018923
66091    gdb_66092                OC1(COC1C=O)C=O       2.34694    1.382630    1.087490   2.7795   63.17 -0.2560 -0.0665  0.1895  1112.9692  0.109038 -494.884469 -494.875686 -494.874742 -494.918965  30.675 -1500.157528 -1507.977546 -1516.274470 -1398.523033
66092    gdb_66093               CC1(CCC2CC12)C#C       2.49434    1.474400    1.301560   0.5402   87.13 -0.2541  0.0601  0.3142  1111.9424  0.182682 -349.928387 -349.919726 -349.918782 -349.961002  34.887 -2073.392020 -2086.622420 -2098.477320 -1931.488390
66093    gdb_66094               CC1(CCC2CC12)C#N       2.50864    1.483370    1.310740   3.9456   81.74 -0.2850  0.0423  0.3273  1086.1245  0.172542 -366.037900 -366.029594 -366.028650 -366.070365  32.742 -1993.508242 -2006.072227 -2017.334131 -1857.887859
66094    gdb_66095               CC1(CCC2CN12)C#C       2.53044    1.541050    1.344120   1.6936   83.69 -0.2341  0.0540  0.2881  1071.3049  0.170790 -365.964694 -365.956209 -365.955265 -365.997123  34.020 -1947.570818 -1960.022479 -1971.284383 -1811.927845
66095    gdb_66096               CC1(CCC2CN12)C#N       2.54263    1.550150    1.354180   4.7136   78.36 -0.2524  0.0360  0.2884  1046.1065  0.160558 -382.073240 -382.065099 -382.064154 -382.105519  31.941 -1867.080238 -1878.858582 -1889.526863 -1737.720513
66096    gdb_66097               CC1(CCC2NC12)C#C       2.53790    1.485640    1.309940   1.2097   83.73 -0.2380  0.0554  0.2934  1087.8322  0.171372 -365.972096 -365.963559 -365.962615 -366.004680  34.056 -1952.215640 -1964.634670 -1975.896574 -1816.669930
66097    gdb_66098               CC1(CCC2NC12)C#N       2.55299    1.495090    1.318920   3.4467   78.40 -0.2545  0.0373  0.2919  1061.9733  0.161164 -382.081332 -382.073150 -382.072206 -382.113755  31.938 -1872.158041 -1883.910657 -1894.579565 -1742.888677
66098    gdb_66099               CC1(CCC2OC12)C#C       2.55830    1.495540    1.318410   1.2922   79.77 -0.2549  0.0479  0.3028  1067.3044  0.158563 -385.856451 -385.847981 -385.847037 -385.889073  33.285 -1891.918300 -1903.490821 -1914.159729 -1763.134000
66099    gdb_66100               CC1(CCC2OC12)C#N       2.57676    1.503690    1.325910   2.4678   74.54 -0.2786  0.0285  0.3072  1042.1049  0.148318 -401.964568 -401.956447 -401.955502 -401.997037  31.195 -1811.158519 -1822.060860 -1832.136145 -1688.655584
66100    gdb_66101               CC1(CCN2CC12)C#N       2.60464    1.485930    1.316860   4.3358   78.18 -0.2472  0.0347  0.2818  1061.9293  0.160836 -382.071668 -382.063507 -382.062562 -382.104037  31.823 -1866.093794 -1877.859588 -1888.527869 -1736.790545
66101    gdb_66102               CC1(COC2CC12)C#C       2.61164    1.472900    1.316360   1.3885   80.01 -0.2325  0.0534  0.2859  1070.8975  0.158448 -385.841912 -385.833456 -385.832512 -385.874462  33.411 -1882.794946 -1894.376252 -1905.045160 -1753.965466
66102    gdb_66103               CC1(COC2CC12)C#N       2.62822    1.482020    1.325580   4.1014   74.71 -0.2506  0.0347  0.2853  1044.9882  0.148242 -401.950137 -401.942039 -401.941095 -401.982512  31.300 -1802.102937 -1813.019711 -1823.095623 -1679.541016
66103    gdb_66104               CC1(NCC2CC12)C#N       2.58686    1.519730    1.333670   3.1722   78.95 -0.2450  0.0336  0.2786  1053.9105  0.160934 -382.079421 -382.071209 -382.070265 -382.111787  32.220 -1870.958872 -1882.692662 -1893.361570 -1741.653740
66104    gdb_66105               CC1(NCC2NC12)C#N       2.62949    1.505690    1.338240   2.8402   75.76 -0.2351  0.0290  0.2640  1036.9488  0.149260 -398.117591 -398.109427 -398.108483 -398.150015  31.584 -1746.306719 -1757.181450 -1767.257362 -1623.415356
66105    gdb_66106               CC1(NCC2OC12)C#N       2.65105    1.516970    1.346850   1.8224   71.82 -0.2470  0.0205  0.2674  1016.3506  0.136387 -418.000511 -417.992410 -417.991466 -418.032970  30.851 -1685.108904 -1695.134615 -1704.617531 -1568.977068
66106    gdb_66107               CC1(OCC2CC12)C#C       2.63194    1.518630    1.349100   1.4668   80.40 -0.2542  0.0428  0.2969  1055.6894  0.158367 -385.851574 -385.843133 -385.842188 -385.884081  33.371 -1888.857938 -1900.448657 -1911.116938 -1760.001475
66107    gdb_66108               CC1(OCC2CC12)C#N       2.64470    1.527550    1.358070   3.9505   75.16 -0.2791  0.0244  0.3035  1030.7943  0.148059 -401.959287 -401.951173 -401.950229 -401.991659  31.346 -1807.844644 -1818.751378 -1828.827290 -1685.280841
66108    gdb_66109               CC1(OCC2NC12)C#C       2.67874    1.504910    1.355450   2.6809   77.22 -0.2435  0.0405  0.2840  1038.2653  0.146934 -401.890771 -401.882448 -401.881504 -401.923270  32.543 -1764.850237 -1775.625822 -1785.701734 -1642.366128
66109    gdb_66110               CC1(OCC2NC12)C#N       2.69266    1.512810    1.364060   4.0204   72.03 -0.2623  0.0220  0.2843  1013.4406  0.136574 -417.998201 -417.990201 -417.989257 -418.030563  30.546 -1683.659358 -1693.748447 -1703.231363 -1567.466654
66110    gdb_66111               CC1(OCC2OC12)C#C       2.69940    1.515590    1.364880   1.9477   73.27 -0.2609  0.0335  0.2944  1017.6533  0.134101 -421.774044 -421.765795 -421.764851 -421.806568  31.766 -1703.873933 -1713.807400 -1723.290316 -1588.143075
66111    gdb_66112               CC1(OCC2OC12)C#N       2.71741    1.522960    1.372110   2.5484   68.17 -0.2855  0.0139  0.2994   993.2703  0.123729 -437.880220 -437.872295 -437.871351 -437.912594  29.782 -1621.896157 -1631.143757 -1640.033677 -1512.448547
66112    gdb_66113               NC1(CCC2CC12)C#N       2.56900    1.471530    1.316550   2.9104   78.65 -0.2646  0.0306  0.2952  1065.0426  0.161642 -382.081812 -382.073612 -382.072668 -382.114248  32.275 -1872.459246 -1884.200567 -1894.869475 -1743.198039
66113    gdb_66114               NC1(CCC2NC12)C#N       2.60921    1.486800    1.328200   4.1921   74.84 -0.2449  0.0257  0.2706  1039.3342  0.150293 -398.123201 -398.115179 -398.114235 -398.155506  31.426 -1749.827044 -1760.790882 -1770.866794 -1626.861008
66114    gdb_66115               NC1(CCC2OC12)C#N       2.61527    1.507990    1.340200   1.3937   71.36 -0.2697  0.0190  0.2886  1017.6416  0.137331 -418.005811 -417.997799 -417.996855 -418.038161  30.773 -1688.434701 -1698.516261 -1707.999177 -1572.234467
66115    gdb_66116               NC1(CCN2CC12)C#N       2.67318    1.471090    1.321330   3.3589   75.06 -0.2467  0.0210  0.2677  1041.6317  0.149845 -398.114937 -398.106860 -398.105916 -398.147318  31.393 -1744.641310 -1755.570634 -1765.646546 -1621.722964
66116    gdb_66117               NC1(COC2CC12)C#N       2.70111    1.468400    1.328930   3.1495   71.68 -0.2510  0.0215  0.2725  1024.4793  0.137346 -417.993711 -417.985712 -417.984767 -418.026080  30.826 -1680.841842 -1690.931560 -1700.413848 -1564.653531
66117    gdb_66118               OC1(CCC2CC12)C#C       2.60609    1.465190    1.305000   1.2299   80.24 -0.2577  0.0342  0.2919  1072.7304  0.158974 -385.852880 -385.844421 -385.843476 -385.885446  33.702 -1889.677465 -1901.256889 -1911.925169 -1760.858025
66118    gdb_66119               OC1(CCC2CC12)C#N       2.61247    1.476690    1.316180   3.3457   74.96 -0.2876  0.0150  0.3027  1046.4953  0.148690 -401.960203 -401.952126 -401.951182 -401.992576  31.602 -1808.419442 -1819.349394 -1829.425306 -1685.856267
66119    gdb_66120               OC1(CCC2NC12)C#C       2.63193    1.490640    1.319740   1.8278   76.69 -0.2378  0.0315  0.2693  1045.4569  0.147509 -401.894145 -401.885802 -401.884858 -401.926626  32.929 -1766.967453 -1777.730487 -1787.806399 -1644.472048
66120    gdb_66121               OC1(CCC2NC12)C#N       2.63658    1.504510    1.332310   2.7443   71.47 -0.2564  0.0126  0.2690  1018.8380  0.137186 -418.001252 -417.993276 -417.992332 -418.033540  30.868 -1685.573888 -1695.678038 -1705.160954 -1569.334748
66121    gdb_66122               OC1(CCC2OC12)C#C       2.65236    1.501230    1.329070   2.8385   72.74 -0.2561  0.0227  0.2788  1024.8000  0.134672 -421.778127 -421.769848 -421.768904 -421.810643  32.168 -1706.436052 -1716.350694 -1725.833610 -1590.700174
66122    gdb_66123               OC1(CCC2OC12)C#N       2.65793    1.515460    1.340790   2.3921   67.60 -0.2809  0.0030  0.2839   998.5578  0.124379 -437.883972 -437.876079 -437.875135 -437.916256  30.097 -1624.250571 -1633.518251 -1642.408171 -1514.746485
66123    gdb_66124               OC1(CCN2CC12)C#C       2.70921    1.466450    1.312160   1.9075   76.67 -0.2341  0.0247  0.2588  1048.5771  0.147226 -401.886804 -401.878471 -401.877527 -401.919313  32.794 -1762.360909 -1773.130218 -1783.206130 -1639.883075
66124    gdb_66125               OC1(CCN2CC12)C#N       2.72534    1.473240    1.320090   3.5974   71.46 -0.2505  0.0043  0.2548  1023.8131  0.136834 -417.992679 -417.984714 -417.983770 -418.025013  30.749 -1680.194253 -1690.305306 -1699.788222 -1563.983979
66125    gdb_66126               OC1(COC2CC12)C#C       2.74333    1.442460    1.326880   2.0104   73.36 -0.2350  0.0264  0.2614  1033.9198  0.134752 -421.766671 -421.758440 -421.757496 -421.799166  32.187 -1699.247309 -1709.192071 -1718.674987 -1583.498254
66126    gdb_66127               OC1(COC2CC12)C#N       2.75839    1.468020    1.325950   2.8641   68.13 -0.2554  0.0043  0.2597  1007.4711  0.124417 -437.871256 -437.863388 -437.862443 -437.903527  30.135 -1616.271166 -1625.554534 -1634.443827 -1506.758923
66127    gdb_66128               CC1(CCC2CC12)C=O       2.77736    1.333630    1.224550   2.7796   81.69 -0.2424 -0.0169  0.2255  1136.4268  0.182802 -387.107485 -387.098836 -387.097892 -387.140629  33.624 -2049.101774 -2062.339076 -2074.193976 -1907.274072
66128    gdb_66129               CC1(CCC2CN12)C=O       2.55031    1.561890    1.303470   2.5233   78.08 -0.2411 -0.0215  0.2196  1065.4248  0.171018 -403.147742 -403.139288 -403.138343 -403.180722  32.703 -1925.759233 -1938.229719 -1949.490995 -1790.205993
66129    gdb_66130               CC1(CCC2NC12)C=O       2.47141    1.558680    1.286410   2.4961   78.23 -0.2440 -0.0224  0.2216  1074.0400  0.171485 -403.150790 -403.142304 -403.141360 -403.183896  32.713 -1927.671880 -1940.122286 -1951.384190 -1792.197707
66130    gdb_66131               CC1(CCC2OC12)C=O       2.48034    1.573910    1.295260   0.9178   74.31 -0.2531 -0.0307  0.2224  1053.0321  0.158599 -423.034572 -423.026122 -423.025178 -423.067779  32.011 -1867.014978 -1878.599421 -1889.268329 -1738.341747
66131    gdb_66132               CC1(CCN2CC12)C=O       2.54455    1.537540    1.282700   2.8193   77.94 -0.2368 -0.0262  0.2106  1074.7520  0.171220 -403.143261 -403.134823 -403.133879 -403.176207  32.572 -1922.947365 -1935.427891 -1946.689795 -1787.372790
66132    gdb_66133               CC1(COC2CC12)C=O       2.60534    1.517490    1.281440   3.2853   74.49 -0.2363 -0.0263  0.2100  1061.7220  0.158529 -423.021449 -423.013044 -423.012100 -423.054472  32.092 -1858.780177 -1870.392858 -1881.061766 -1729.991485
66133    gdb_66134               CC1(NCC2OC12)C=O       2.35523    1.634910    1.433940   1.6077   71.98 -0.2277 -0.0301  0.1977  1006.8407  0.146531 -439.070948 -439.062517 -439.061573 -439.103988  31.772 -1741.237074 -1751.944260 -1762.020172 -1618.836423
66134    gdb_66135               CC1(OCC2CC12)C=O       2.51272    1.464820    1.412190   1.8041   74.75 -0.2395 -0.0278  0.2116  1049.2740  0.158330 -423.032003 -423.023510 -423.022566 -423.065232  32.216 -1865.402907 -1876.960368 -1887.629276 -1736.743482
66135    gdb_66136               CC1(OCC2NC12)C=O       2.56083    1.450460    1.420490   1.8149   71.57 -0.2402 -0.0293  0.2109  1031.4970  0.146754 -439.071373 -439.062946 -439.062002 -439.104670  31.484 -1741.503765 -1752.213461 -1762.289373 -1619.264384
66136    gdb_66137               CC1(OCC2OC12)C=O       2.63568    1.437170    1.419640   1.4315   67.67 -0.2473 -0.0369  0.2103  1014.9437  0.133841 -458.953640 -458.945263 -458.944319 -458.987041  30.763 -1679.896186 -1689.748705 -1699.231621 -1564.459631
66137    gdb_66138               OC1(CCC2CC12)C=O       2.95836    1.336460    1.231700   2.5578   75.01 -0.2591 -0.0342  0.2249  1093.2775  0.159480 -423.038004 -423.029853 -423.028908 -423.070573  32.004 -1869.168588 -1880.940657 -1891.608938 -1740.095007
66138    gdb_66139               OC1(CCC2NC12)C=O       3.02442    1.348080    1.238630   3.2259   71.61 -0.2412 -0.0379  0.2033  1068.5089  0.148143 -439.077913 -439.069950 -439.069005 -439.110265  31.156 -1745.607674 -1756.608534 -1766.683819 -1622.775297
66139    gdb_66140               OC1(CCC2OC12)C=O       3.06497    1.352040    1.245560   3.1187   67.79 -0.2589 -0.0462  0.2127  1048.4706  0.135298 -458.961168 -458.953274 -458.952330 -458.993543  30.405 -1684.620074 -1694.775680 -1704.258596 -1568.539694
66140    gdb_66141               OC1(CCN2CC12)C=O       3.08803    1.336540    1.238310   1.4937   71.38 -0.2399 -0.0418  0.1981  1068.6704  0.147732 -439.071804 -439.063794 -439.062850 -439.104290  31.077 -1741.774221 -1752.745589 -1762.821501 -1619.025931
66141    gdb_66142               OC1(COC2CC12)C=O       3.10561    1.345100    1.245530   1.6410   68.23 -0.2456 -0.0415  0.2041  1048.6290  0.135312 -458.951818 -458.943892 -458.942948 -458.984296  30.475 -1678.752865 -1688.888390 -1698.371306 -1562.737118
66142    gdb_66143                CC1(CC1)OCC2CC2       3.96640    0.775330    0.744130   0.9179   87.02 -0.2425  0.0906  0.3331  1664.8316  0.204053 -388.257417 -388.247520 -388.246576 -388.293063  37.166 -2142.842834 -2157.074110 -2170.115002 -1989.214198
66143    gdb_66144                CC1(CC1)OCC1CN1       3.13174    1.005430    0.915150   1.8176   82.56 -0.2428  0.0748  0.3177  1397.8028  0.193061 -404.294576 -404.284967 -404.284022 -404.329727  36.149 -2017.556269 -2031.079088 -2043.526357 -1869.994390
66144    gdb_66145                CC1(CC1)OCC1CO1       3.38026    0.970140    0.862820   1.9444   79.35 -0.2439  0.0861  0.3300  1424.8653  0.180186 -424.178050 -424.168475 -424.167530 -424.213401  35.373 -1956.706094 -1969.361695 -1981.215968 -1816.007281
66145    gdb_66146                CC1(CC1)CCC2CC2       3.93292    0.700210    0.676350   0.0248   93.42 -0.2573  0.0869  0.3442  1819.7230  0.228406 -352.337918 -352.327795 -352.326851 -352.373633  38.530 -2329.691168 -2345.558361 -2359.785245 -2162.990893
66146    gdb_66147                CC1(CCC2CC2)CO1       3.77601    0.746140    0.693620   1.7787   86.15 -0.2585  0.0887  0.3473  1728.5449  0.204311 -388.264525 -388.254583 -388.253639 -388.300383  36.946 -2147.303168 -2161.506206 -2174.547098 -1993.807564
66147    gdb_66148                CC1(CCC2OC2)CC1       4.06538    0.709750    0.684130   1.6466   86.50 -0.2616  0.0860  0.3476  1750.6024  0.204358 -388.261001 -388.251083 -388.250138 -388.296756  36.829 -2145.091826 -2159.309925 -2172.350189 -1991.531588
66148    gdb_66149                CC1(CCC2CO2)CO1       4.20522    0.720570    0.691990   0.2124   79.28 -0.2623  0.0902  0.3525  1689.1539  0.180440 -424.187520 -424.177836 -424.176892 -424.223179  35.160 -1962.648604 -1975.235807 -1987.090707 -1822.143064
66149    gdb_66150                CC1(CC1)CCN2CC2       3.99552    0.730530    0.704520   1.0906   90.54 -0.2292  0.0857  0.3148  1739.5738  0.216745 -368.371557 -368.361652 -368.360708 -368.406999  37.416 -2202.195772 -2217.310582 -2230.944470 -2041.701560
66150    gdb_66151                CC1(CCN2CC2)CO1       3.87156    0.777370    0.719540   0.6808   83.12 -0.2320  0.0902  0.3222  1653.0040  0.192651 -404.298123 -404.288401 -404.287457 -404.333642  35.844 -2019.782044 -2033.233954 -2045.681850 -1872.451088
66151    gdb_66152                CC1(CC1)COC2CC2       4.02538    0.788130    0.757710   0.8829   87.10 -0.2431  0.0876  0.3307  1637.6125  0.204095 -388.256523 -388.246639 -388.245694 -388.292064  37.070 -2142.281841 -2156.521275 -2169.561539 -1988.587316
66152    gdb_66153                CC1(COC2CC2)CN1       3.84649    0.818630    0.758550   1.4552   83.61 -0.2406  0.0812  0.3218  1602.7345  0.192942 -404.297859 -404.288134 -404.287190 -404.333432  36.098 -2019.616381 -2033.066409 -2045.514305 -1872.319311
66153    gdb_66154                CC1(COC2CC2)CO1       3.05703    1.055830    1.000460   1.3962   78.79 -0.2371  0.0889  0.3261  1319.0327  0.180079 -424.179425 -424.169803 -424.168859 -424.214923  35.480 -1957.568919 -1970.195027 -1982.049927 -1816.962350
66154    gdb_66155                C1CC1CCC2(CC2)O       4.19005    0.698180    0.680340   1.3998   86.33 -0.2526  0.0757  0.3284  1771.0985  0.204594 -388.263177 -388.253298 -388.252353 -388.298706  37.452 -2146.457285 -2160.699857 -2173.740122 -1992.755231
66155    gdb_66156                OC1(CCC2OC2)CC1       3.41966    1.004270    0.910300   3.2231   79.07 -0.2394  0.0824  0.3218  1366.4556  0.181509 -424.189867 -424.180707 -424.179763 -424.224368  34.956 -1964.121368 -1977.037386 -1988.892286 -1822.889172
66156    gdb_66157                C1CC1(CCN2CC2)O       4.25538    0.735810    0.714200   1.3535   83.38 -0.2249  0.0683  0.2932  1682.4736  0.192450 -404.294823 -404.284886 -404.283941 -404.330520  36.686 -2017.711264 -2031.028260 -2043.475528 -1870.492005
66157    gdb_66158                C1CC1OCC2(CC2)O       4.33170    0.795110    0.771610   1.7751   80.06 -0.2450  0.0847  0.3297  1576.7198  0.180689 -424.182249 -424.172766 -424.171822 -424.217463  35.695 -1959.341004 -1972.054337 -1983.909237 -1818.556223
66158    gdb_66159                 CC1(CCC1)OCC=O       3.77419    0.797400    0.760260   3.0198   79.67 -0.2541 -0.0256  0.2285  1570.0439  0.179335 -424.218470 -424.208513 -424.207569 -424.254506  35.815 -1982.070008 -1994.485901 -2006.340801 -1841.801038
66159    gdb_66160                 CC1(CCC1)CCC=O       3.82776    0.731370    0.703200   2.8886   87.10 -0.2471 -0.0181  0.2290  1692.6855  0.203955 -388.297329 -388.287226 -388.286282 -388.333262  37.025 -2167.887973 -2181.989983 -2195.030875 -2014.439432
66160    gdb_66161                 CC1(CCC=O)CCO1       3.57016    0.793240    0.742770   3.5753   80.06 -0.2460 -0.0170  0.2290  1586.0093  0.180122 -424.225841 -424.215918 -424.214974 -424.261883  35.396 -1986.695377 -1999.132605 -2010.987505 -1846.430172
66161    gdb_66162                 CC1(COC1)CCC=O       3.51227    0.767010    0.714930   1.6113   79.65 -0.2512 -0.0246  0.2267  1617.7742  0.180188 -424.215689 -424.205718 -424.204774 -424.251999  35.204 -1980.324905 -1992.732013 -2004.586913 -1840.227873
66162    gdb_66163                 CC1(CCC1)CNC=O       3.46404    0.926520    0.874420   3.5965   83.37 -0.2493  0.0315  0.2808  1428.5147  0.193914 -404.370902 -404.361074 -404.360130 -404.406409  36.196 -2065.451521 -2078.836916 -2091.284812 -1918.113035
66163    gdb_66164                 CC1(CNC=O)CCO1       3.66949    0.916350    0.870920   3.5619   76.76 -0.2459  0.0322  0.2781  1400.6098  0.170156 -440.300600 -440.291018 -440.290074 -440.336202  34.389 -1885.003151 -1896.765179 -1908.027083 -1750.839216
66164    gdb_66165                 CC1(COC1)CNC=O       3.63412    0.928920    0.870930   2.2207   75.82 -0.2510  0.0239  0.2748  1378.9880  0.170229 -440.289297 -440.279661 -440.278717 -440.324794  34.349 -1877.910416 -1889.638559 -1900.900464 -1743.680594
66165    gdb_66166                 CC1(COC1)NCC=O       3.90429    0.860360    0.828390   1.8428   75.38 -0.2388 -0.0276  0.2112  1432.7406  0.168748 -440.254504 -440.244828 -440.243884 -440.290119  34.687 -1856.077496 -1867.780538 -1879.042443 -1721.921719
66166    gdb_66167                 CC1(COC1)OCC=O       3.75802    0.804400    0.757700   1.9698   72.35 -0.2565 -0.0332  0.2234  1523.2476  0.155420 -460.134306 -460.124465 -460.123521 -460.170706  34.043 -1792.923107 -1803.634058 -1814.302967 -1665.997489
66167    gdb_66168                 CC1(COC=N)CCO1       3.08093    1.037440    0.951500   4.4269   77.28 -0.2455  0.0308  0.2763  1330.0774  0.169505 -440.266689 -440.257086 -440.256141 -440.302029  34.431 -1863.723693 -1875.472544 -1886.733820 -1729.395351
66168    gdb_66169                 CC1(COC=N)COC1       3.49124    0.857660    0.796700   2.6671   77.93 -0.2527  0.0169  0.2696  1497.3727  0.169418 -440.258013 -440.248203 -440.247259 -440.294340  34.294 -1858.279425 -1869.898381 -1881.160285 -1724.570435
66169    gdb_66170                 CC1(CCC1)COC=O       3.66778    0.855940    0.811610   4.0073   80.29 -0.2767  0.0095  0.2862  1490.4093  0.180965 -424.243404 -424.233681 -424.232736 -424.279105  35.110 -1997.716317 -2010.279047 -2022.133320 -1857.237132
66170    gdb_66171                 CC1(COC=O)CCO1       3.06027    1.044410    0.948310   5.3860   72.61 -0.2581  0.0138  0.2720  1305.4253  0.157224 -460.170384 -460.160964 -460.160020 -460.205530  33.442 -1815.562377 -1826.537509 -1837.206417 -1687.849863
66171    gdb_66172                 CC1(COC1)COC=O       3.86551    0.837070    0.796280   3.3001   72.97 -0.2577  0.0022  0.2599  1463.8406  0.157261 -460.161004 -460.151443 -460.150499 -460.196978  33.245 -1809.676343 -1820.562996 -1831.231904 -1682.483406
66172    gdb_66173               C1CC(C1)(CCC=O)O       3.27155    0.801520    0.740930   1.8107   80.05 -0.2510 -0.0223  0.2287  1588.6226  0.180126 -424.226491 -424.216560 -424.215616 -424.262347  36.037 -1987.103257 -1999.535466 -2011.390366 -1846.721336
66173    gdb_66174               C1C(CO1)(CCC=O)O       3.51037    0.785130    0.730490   3.1833   72.70 -0.2503 -0.0208  0.2296  1559.8697  0.156415 -460.144757 -460.135125 -460.134181 -460.180519  34.076 -1799.481204 -1810.323304 -1820.992212 -1672.155235
66174    gdb_66175               C1CC(C1)(CNC=O)O       3.66715    0.887810    0.858110   3.8213   76.95 -0.2559  0.0202  0.2762  1425.2312  0.170307 -440.300388 -440.290929 -440.289985 -440.335494  34.901 -1884.870119 -1896.709331 -1907.971235 -1750.394940
66175    gdb_66176               C1C(CO1)(CNC=O)O       3.43140    1.092200    0.980250   4.2050   68.66 -0.2476  0.0000  0.2476  1225.6155  0.147418 -476.222522 -476.213721 -476.212776 -476.256756  32.297 -1699.675270 -1710.149650 -1720.224935 -1577.767842
66176    gdb_66177                 OC1(COC=N)CCC1       3.75322    0.848450    0.805120   3.0481   78.24 -0.2613  0.0147  0.2759  1497.9548  0.169799 -440.270296 -440.260744 -440.259800 -440.305838  34.719 -1865.987118 -1877.767972 -1889.029876 -1731.785533
66177    gdb_66178                 OC1(COC=N)COC1       3.95273    0.836570    0.795040   2.9571   70.92 -0.2551  0.0076  0.2627  1464.3992  0.146047 -476.186313 -476.176966 -476.176021 -476.221863  32.874 -1676.953797 -1687.085557 -1697.160841 -1555.872170
66178    gdb_66179               C1CC(C1)(COC=O)O       4.00554    0.878880    0.844890   3.3837   73.11 -0.2707  0.0038  0.2745  1413.2621  0.157529 -460.173078 -460.163727 -460.162782 -460.208489  33.801 -1817.252886 -1828.271317 -1838.939597 -1689.706662
66179    gdb_66180               C1C(CO1)(COC=O)O       3.35804    0.931140    0.851730   2.0954   65.89 -0.2626 -0.0086  0.2540  1356.3321  0.133849 -496.088779 -496.079725 -496.078781 -496.123863  31.844 -1628.021272 -1637.448340 -1646.931256 -1513.384791
66180    gdb_66181               CC1(CCC=C1)C1CC1       2.70579    1.288390    1.177320   0.2336   90.44 -0.2373  0.0259  0.2632  1213.9625  0.206425 -351.157933 -351.148951 -351.148007 -351.191583  35.360 -2217.091581 -2231.897656 -2244.938548 -2062.466461
66181    gdb_66182               CC1(CCC=C1)C1CO1       3.38178    1.140220    1.102750   1.6679   83.62 -0.2420  0.0193  0.2614  1217.9805  0.182835 -387.081055 -387.072396 -387.071451 -387.114496  33.456 -2032.516711 -2045.747738 -2057.602011 -1890.875380
66182    gdb_66183               CC1(CCC=C1)N1CC1       2.76251    1.349620    1.231990   1.0632   87.67 -0.2224  0.0198  0.2422  1160.1086  0.194500 -367.194138 -367.185318 -367.184374 -367.227684  34.471 -2091.206373 -2105.224924 -2117.672820 -1942.893366
66183    gdb_66184               CC1(COC=N1)C1CC1       2.71352    1.416490    1.247930   1.3451   78.47 -0.2492  0.0214  0.2706  1108.4937  0.171689 -403.153830 -403.145311 -403.144367 -403.187306  32.447 -1929.579507 -1942.009206 -1953.271110 -1794.337513
66184    gdb_66185               CC1(COC=N1)C1CN1       3.33095    1.193960    1.168660   1.5036   75.18 -0.2443  0.0174  0.2617  1141.7465  0.160528 -419.189805 -419.181398 -419.180454 -419.223547  31.488 -1803.549972 -1815.160771 -1825.829679 -1674.852269
66185    gdb_66186               CC1(COC=N1)C1CO1       3.40209    1.202910    1.174210   0.3541   71.58 -0.2527  0.0154  0.2681  1118.7709  0.147744 -439.074181 -439.065870 -439.064926 -439.107842  30.717 -1743.265810 -1754.048297 -1764.124209 -1621.254843
66186    gdb_66187               CC1(OCC=C1)C1CC1       3.17989    1.191920    1.173540   1.3498   84.34 -0.2293  0.0197  0.2490  1194.6335  0.182080 -387.081189 -387.072372 -387.071428 -387.114969  33.998 -2032.600797 -2045.732678 -2057.587578 -1891.172191
66187    gdb_66188               CC1(OCC=C1)C1CN1       2.65546    1.464510    1.289080   2.1659   79.69 -0.2367  0.0114  0.2481  1092.6767  0.171163 -403.125859 -403.117279 -403.116335 -403.159066  32.871 -1912.027453 -1924.418873 -1935.680777 -1776.616658
66188    gdb_66189               CC1(OCC=C1)C1CO1       2.46752    1.610580    1.346020   1.4301   76.28 -0.2345  0.0149  0.2494  1048.9002  0.158241 -423.006533 -422.998063 -422.997119 -423.039593  32.152 -1849.420253 -1860.992146 -1871.661054 -1720.654778
66189    gdb_66190               OC1(CCC=C1)C1CC1       2.45308    1.448280    1.247720   1.6112   82.84 -0.2451  0.0129  0.2580  1133.6307  0.182995 -387.086043 -387.077394 -387.076450 -387.119379  34.056 -2035.646726 -2048.884028 -2060.738928 -1893.939506
66190    gdb_66191               OC1(CCC=C1)C1CN1       3.23978    1.190140    1.166320   2.9550   80.54 -0.2327  0.0086  0.2412  1170.2683  0.172063 -403.130558 -403.122032 -403.121087 -403.163914  33.004 -1914.976118 -1927.401424 -1938.662700 -1779.658822
66191    gdb_66192               OC1(CCC=C1)C1CO1       3.55423    1.166030    1.109340   2.9760   76.86 -0.2492  0.0060  0.2551  1173.2060  0.158759 -423.008879 -423.000248 -422.999304 -423.042746  32.498 -1850.892389 -1862.363253 -1873.032161 -1722.633314
66192    gdb_66193                CC1(CC=CCN1)C#N       2.26706    1.518250    1.405350   4.3391   79.82 -0.2409  0.0132  0.2541  1066.9535  0.160610 -382.089996 -382.081463 -382.080519 -382.122744  32.949 -1877.594779 -1889.127140 -1899.796048 -1748.529356
66193    gdb_66194                CC1(CC=CCO1)C#C       2.25793    1.556330    1.417280   0.9957   81.72 -0.2439  0.0234  0.2673  1064.0728  0.158012 -385.863674 -385.854944 -385.853999 -385.896460  34.103 -1896.450797 -1907.860166 -1918.528446 -1767.769409
66194    gdb_66195                CC1(CC=CCO1)C#N       2.28321    1.563370    1.435220   3.3198   76.69 -0.2592  0.0088  0.2681  1038.3663  0.147630 -401.971486 -401.963044 -401.962100 -402.004196  32.140 -1815.499626 -1826.200537 -1836.276449 -1693.147921
66195    gdb_66196                CC1(CCC=CC1)C#C       2.20938    1.473880    1.351150   0.5347   88.59 -0.2374  0.0303  0.2677  1126.8105  0.182334 -349.945294 -349.936326 -349.935382 -349.978241  35.540 -2084.001315 -2097.039069 -2108.893969 -1942.306017
66196    gdb_66197                CC1(CCC=CC1)C#N       2.23717    1.481790    1.368640   3.8614   83.35 -0.2508  0.0170  0.2679  1099.7830  0.172239 -366.054747 -366.046145 -366.045201 -366.087527  33.391 -2004.079886 -2016.458128 -2027.720032 -1868.657169
66197    gdb_66198                CC1(CCN=CO1)C#C       2.35825    1.543850    1.384470   2.2335   77.63 -0.2486  0.0209  0.2694  1048.4469  0.147108 -401.932163 -401.923631 -401.922687 -401.964944  32.839 -1790.824090 -1801.468525 -1811.544437 -1668.516938
66198    gdb_66199                CC1(CCN=CO1)C#N       2.39045    1.545900    1.395790   3.7525   72.57 -0.2647  0.0030  0.2678  1024.4932  0.136634 -418.037569 -418.029337 -418.028392 -418.070246  30.910 -1708.363132 -1718.306640 -1727.788928 -1592.368093
66199    gdb_66200                CC1(COC=NC1)C#C       2.31362    1.541550    1.397710   2.1377   77.23 -0.2462  0.0229  0.2691  1046.1221  0.147382 -401.928044 -401.919414 -401.918470 -401.960948  32.792 -1788.239380 -1798.822319 -1808.898231 -1666.009412
66200    gdb_66201                CC1(COC=NC1)C#N       2.35388    1.536690    1.408350   4.3915   72.20 -0.2644  0.0076  0.2720  1023.0240  0.137151 -418.035191 -418.026918 -418.025974 -418.067917  30.708 -1706.870916 -1716.788695 -1726.271611 -1590.906625
66201    gdb_66202                NC1(CCC=CC1)C#N       2.25028    1.494410    1.385880   4.3648   79.82 -0.2528  0.0138  0.2667  1071.8681  0.161198 -382.096042 -382.087545 -382.086600 -382.128721  33.015 -1881.388699 -1892.943649 -1903.611930 -1752.279977
66202    gdb_66203                NC1(COC=NC1)C#C       2.33865    1.547890    1.405940   2.2064   73.88 -0.2499  0.0226  0.2725  1021.2770  0.136596 -417.972250 -417.963754 -417.962809 -418.005031  32.285 -1667.374872 -1677.152717 -1686.635005 -1551.445094
66203    gdb_66204                NC1(COC=NC1)C#N       2.37909    1.544100    1.417510   3.4297   68.92 -0.2670  0.0070  0.2740   997.8807  0.126237 -434.079004 -434.070860 -434.069916 -434.111611  30.268 -1585.759796 -1594.869344 -1603.759264 -1476.098206
66204    gdb_66205                OC1(CCC=CC1)C#C       2.25096    1.475150    1.365150   1.0755   81.42 -0.2414  0.0260  0.2674  1082.7971  0.158703 -385.870942 -385.862215 -385.861271 -385.903744  34.342 -1901.011533 -1912.422784 -1923.091692 -1772.340185
66205    gdb_66206                OC1(CCC=CC1)C#N       2.26961    1.488690    1.386080   3.2096   76.34 -0.2562  0.0112  0.2674  1054.8907  0.148429 -401.978313 -401.969957 -401.969012 -402.010936  32.256 -1819.783630 -1830.538507 -1840.613791 -1697.377332
66206    gdb_66207                OC1(COC=NC1)C#C       2.38186    1.530030    1.396680   2.3610   70.34 -0.2485  0.0184  0.2669  1007.3260  0.123630 -437.852251 -437.843838 -437.842894 -437.885036  31.654 -1604.345358 -1613.286733 -1622.176653 -1495.155654
66207    gdb_66208                OC1(COC=NC1)C#N       2.41172    1.535060    1.410350   3.4100   65.43 -0.2698 -0.0024  0.2675   982.7649  0.113241 -453.956643 -453.948606 -453.947662 -453.989215  29.617 -1521.248106 -1529.536245 -1537.833169 -1418.302117
66208    gdb_66209                CC1(CC=CCO1)C=O       2.28095    1.541370    1.384550   1.5463   76.51 -0.2407 -0.0291  0.2116  1062.8145  0.157881 -423.043756 -423.034985 -423.034041 -423.077168  32.994 -1872.778020 -1884.161033 -1894.829941 -1744.233429
66209    gdb_66210                CC1(CCC=CC1)C=O       2.76662    1.270980    1.152550   2.5468   83.49 -0.2410 -0.0191  0.2219  1177.4174  0.182514 -387.124017 -387.115107 -387.114163 -387.157460  34.216 -2059.475753 -2072.549275 -2084.404175 -1917.835676
66210    gdb_66211                CC1(CCN=CO1)C=O       3.24610    1.253020    1.158510   0.5560   72.48 -0.2528 -0.0376  0.2153  1111.7549  0.146920 -439.111733 -439.103088 -439.102144 -439.145329  31.824 -1766.830028 -1777.402927 -1787.478839 -1644.778273
66211    gdb_66212                CC1(COC=NC1)C=O       2.67287    1.345910    1.293340   2.1075   72.01 -0.2540 -0.0307  0.2232  1075.8559  0.147250 -439.106196 -439.097444 -439.096500 -439.140397  31.709 -1763.355511 -1773.861266 -1783.937178 -1641.683398
66212    gdb_66213                OC1(CCC=CC1)C=O       3.29441    1.235390    1.107560   2.1708   77.20 -0.2441 -0.0370  0.2071  1149.4549  0.159181 -423.055427 -423.046985 -423.046041 -423.088382  32.607 -1880.101678 -1891.691141 -1902.360049 -1751.270315
66213    gdb_66214                OC1(COC=NC1)C=O       3.50906    1.265440    1.149590   2.4723   66.84 -0.2535 -0.0554  0.1982  1067.5464  0.124118 -475.034510 -475.026427 -475.025483 -475.067336  29.900 -1582.038668 -1591.186494 -1600.076414 -1472.618668
66214    gdb_66215                 CC1(CC1)OCCC#C       4.29014    0.687020    0.660800   1.0727   85.59 -0.2501  0.0544  0.3046  1766.8903  0.179095 -387.038478 -387.028169 -387.027225 -387.074577  37.801 -2005.799261 -2017.994898 -2029.849798 -1865.825848
66215    gdb_66216                 CC1(CC1)OCCC#N       4.33269    0.684640    0.657720   3.8934   80.61 -0.2637  0.0328  0.2965  1736.1114  0.168848 -403.146644 -403.136703 -403.135759 -403.182581  35.707 -1925.070228 -1936.607608 -1947.869512 -1791.372533
66216    gdb_66217                 CC1(CC1)CCCC#C       4.15107    0.628850    0.608930   0.7851   92.40 -0.2557  0.0577  0.3133  1918.8188  0.203341 -351.118727 -351.108172 -351.107228 -351.154929  39.227 -2192.489463 -2206.308466 -2219.349358 -2039.465746
66217    gdb_66218                 CC1(CCCC#C)CO1       4.21942    0.639680    0.620510   2.0722   85.18 -0.2589  0.0551  0.3140  1852.0277  0.179337 -387.044838 -387.034488 -387.033544 -387.081026  37.594 -2009.790218 -2021.960127 -2033.815027 -1869.872654
66218    gdb_66219                 CC1(CC1)CCCC#N       4.18780    0.626750    0.606670   4.1771   87.33 -0.2760  0.0372  0.3133  1886.0654  0.193247 -367.227762 -367.217607 -367.216663 -367.263731  37.055 -2112.305736 -2125.486562 -2137.934458 -1965.513183
66219    gdb_66220                 CC1(CCCC#N)CO1       4.25212    0.638270    0.619000   5.0660   80.10 -0.2725  0.0345  0.3069  1818.0859  0.169161 -403.153521 -403.143547 -403.142603 -403.189556  35.458 -1929.385607 -1940.902280 -1952.164184 -1795.749408
66220    gdb_66221                 CC1(CC1)CNCC#N       2.59364    1.076140    0.922520   2.9676   82.61 -0.2376  0.0244  0.2620  1359.8761  0.181971 -383.257940 -383.247930 -383.246985 -383.294288  36.583 -1982.638531 -1995.021166 -2006.875438 -1842.461178
66221    gdb_66222                 CC1(CNCC#N)CN1       4.08913    0.683570    0.669410   4.8645   80.98 -0.2455  0.0253  0.2707  1725.1962  0.170896 -399.305412 -399.295597 -399.294653 -399.341019  35.216 -1863.823467 -1875.439286 -1886.701190 -1729.558504
66222    gdb_66223                 CC1(CNCC#N)CO1       4.16373    0.685860    0.669470   5.0646   77.29 -0.2517  0.0202  0.2719  1703.0769  0.157939 -419.187659 -419.177888 -419.176944 -419.223337  34.590 -1802.203338 -1812.958215 -1823.627123 -1674.720492
66223    gdb_66224                 CC1(CC1)COCC#C       4.13796    0.701740    0.679970   1.1165   86.26 -0.2549  0.0336  0.2885  1737.7664  0.179194 -387.031411 -387.021086 -387.020142 -387.067532  37.497 -2001.364654 -2013.550252 -2025.405152 -1861.405047
66224    gdb_66225                 CC1(COCC#C)CN1       4.32345    0.705930    0.675140   1.7078   82.76 -0.2440  0.0332  0.2772  1714.5921  0.168036 -403.072489 -403.062341 -403.061397 -403.108455  36.537 -1878.537298 -1889.944784 -1901.206688 -1744.857800
66225    gdb_66226                 CC1(COCC#C)CO1       4.37147    0.693670    0.667710   1.1509   78.61 -0.2622  0.0260  0.2882  1706.3355  0.155091 -422.955778 -422.945635 -422.944691 -422.991968  35.908 -1817.571033 -1828.093104 -1838.762012 -1690.769662
66226    gdb_66227                 CC1(CC1)COCC#N       3.62224    0.804340    0.757650   3.2322   80.30 -0.2807  0.0111  0.2918  1562.5410  0.169245 -403.139261 -403.129405 -403.128461 -403.175065  35.393 -1920.437329 -1932.028047 -1943.289951 -1786.656175
66227    gdb_66228                 CC1(COCC#N)CN1       2.33961    1.324100    1.126280   3.2134   75.07 -0.2511  0.0170  0.2682  1177.4815  0.158408 -419.180895 -419.171381 -419.170437 -419.215636  34.349 -1797.958867 -1808.875014 -1819.543922 -1669.888045
66228    gdb_66229                 CC1(COCC#N)CO1       4.39652    0.708450    0.675970   5.2335   74.04 -0.2753  0.0056  0.2809  1657.8453  0.144776 -439.060759 -439.051012 -439.050068 -439.096682  33.842 -1734.843384 -1744.724769 -1754.800681 -1614.251842
66229    gdb_66230                 C#CCCCC1(CC1)O       4.42466    0.627010    0.610380   0.9487   85.21 -0.2574  0.0529  0.3103  1871.6880  0.179683 -387.043759 -387.033501 -387.032557 -387.079579  38.077 -2009.113136 -2021.340776 -2033.195676 -1868.964648
66230    gdb_66231                 C1CC1(CCCC#N)O       4.47100    0.624750    0.608200   3.3860   80.17 -0.2694  0.0333  0.3027  1839.1552  0.169501 -403.152508 -403.142626 -403.141682 -403.188182  35.938 -1928.749940 -1940.324344 -1951.586248 -1794.887211
66231    gdb_66232                 C1CC1(CNCC#N)O       4.47418    0.671100    0.653650   5.3167   77.56 -0.2451  0.0248  0.2699  1726.9097  0.158219 -419.186267 -419.176623 -419.175679 -419.221632  34.972 -1801.329845 -1812.164416 -1822.833324 -1673.650589
66232    gdb_66233                 C#CCOCC1(CC1)O       4.46567    0.707760    0.685820   1.7203   79.21 -0.2477  0.0258  0.2735  1680.8847  0.155792 -422.957148 -422.947243 -422.946299 -422.992827  36.108 -1818.430721 -1829.102139 -1839.771047 -1691.308692
66233    gdb_66234                 C1CC1(COCC#N)O       4.46267    0.705250    0.685330   3.8046   74.22 -0.2609  0.0035  0.2643  1650.5253  0.145464 -439.062539 -439.052985 -439.052040 -439.098056  34.100 -1735.960350 -1745.962844 -1756.038128 -1615.114040
66234    gdb_66235                CC1(CCCC1)C2CC2       2.53973    1.229490    1.171110   0.1328   91.29 -0.2657  0.0785  0.3442  1268.8823  0.230709 -352.361832 -352.352505 -352.351561 -352.395987  36.751 -2344.697419 -2361.064108 -2375.290992 -2177.018229
66235    gdb_66236                CC1(CCCC1)C1CO1       2.81599    1.200300    1.145760   1.6221   84.10 -0.2619  0.0732  0.3351  1233.8258  0.206639 -388.288137 -388.278969 -388.278025 -388.322221  35.066 -2162.119910 -2176.808641 -2189.849533 -2007.511105
66236    gdb_66237                CC1(CCCO1)C1CC1       2.64876    1.357640    1.202260   1.4469   84.70 -0.2418  0.0828  0.3245  1188.3300  0.206298 -388.293702 -388.284656 -388.283711 -388.327393  35.311 -2165.611998 -2180.377284 -2193.417549 -2010.756582
66237    gdb_66238                CC1(CCCO1)C1CN1       2.65951    1.379040    1.215430   2.8998   80.77 -0.2351  0.0761  0.3111  1156.6750  0.195438 -404.334953 -404.326089 -404.325145 -404.368509  34.203 -2042.893200 -2056.883513 -2069.331409 -1894.330444
66238    gdb_66239                CC1(CCCO1)C1CO1       2.54175    1.396960    1.231490   1.8708   77.57 -0.2420  0.0865  0.3285  1142.2678  0.182528 -424.215143 -424.206348 -424.205404 -424.248861  33.518 -1979.982285 -1993.127344 -2004.982244 -1838.258750
66239    gdb_66240                CC1(CCOC1)C1CC1       2.75253    1.201600    1.156470   1.3896   84.50 -0.2431  0.0826  0.3257  1235.6414  0.206664 -388.282897 -388.273758 -388.272814 -388.317428  35.073 -2158.831763 -2173.538691 -2186.579583 -2004.503454
66240    gdb_66241                CC1(CCOC1)C1CO1       2.86141    1.212120    1.170320   1.3224   77.36 -0.2497  0.0811  0.3307  1185.0848  0.182956 -424.207194 -424.198381 -424.197437 -424.241288  33.219 -1974.994216 -1988.127980 -1999.982880 -1833.506624
66241    gdb_66242                CC1(CCOC1)N1CC1       3.28303    1.155420    1.120270   1.6584   81.59 -0.2302  0.0820  0.3122  1220.2374  0.194909 -404.317083 -404.308200 -404.307256 -404.351338  34.082 -2031.679614 -2045.658005 -2058.105901 -1883.555487
66242    gdb_66243                CC1(COCO1)C1CC1       2.78159    1.356870    1.206670   1.1766   77.38 -0.2524  0.0874  0.3398  1143.2047  0.182509 -424.216498 -424.207663 -424.206719 -424.250249  33.567 -1980.832560 -1993.952518 -2005.807418 -1839.129733
66243    gdb_66244                CC1(COCO1)C1CN1       2.45444    1.535710    1.294470   2.0360   73.66 -0.2399  0.0837  0.3237  1080.4827  0.171626 -440.257656 -440.249033 -440.248089 -440.291187  32.430 -1858.055404 -1870.419214 -1881.681118 -1722.591899
66244    gdb_66245                CC1(COCO1)C1CO1       2.64645    1.410630    1.242500   2.2028   70.29 -0.2519  0.0830  0.3349  1094.5281  0.158746 -460.136512 -460.127954 -460.127010 -460.170130  31.777 -1794.307392 -1805.823437 -1816.492345 -1665.636044
66245    gdb_66246                CC1(OCCO1)C2CC2       2.54132    1.482490    1.283570   0.8160   77.73 -0.2468  0.0887  0.3356  1114.3498  0.182273 -424.221458 -424.212595 -424.211650 -424.255234  33.766 -1983.945005 -1997.047393 -2008.901665 -1842.257865
66246    gdb_66247                CC1(OCCO1)C1CN1       2.53190    1.518880    1.302730   2.5433   73.89 -0.2397  0.0799  0.3196  1081.0331  0.171391 -440.261604 -440.252948 -440.252004 -440.295098  32.669 -1860.532810 -1872.875912 -1884.137816 -1725.046086
66247    gdb_66248                CC1(OCCO1)C1CO1       2.63356    1.478540    1.276170   2.5519   70.52 -0.2467  0.0819  0.3286  1076.1518  0.158115 -460.140996 -460.132284 -460.131340 -460.175051  32.082 -1797.121143 -1808.540551 -1819.209459 -1668.724016
66248    gdb_66249              C1CCC(C1)(C2CC2)O       3.41066    1.117140    1.052740   1.5836   84.93 -0.2495  0.0600  0.3095  1281.4544  0.206536 -388.294358 -388.285172 -388.284228 -388.328611  35.800 -2166.023644 -2180.701079 -2193.741971 -2011.520888
66249    gdb_66250                OC1(CCCC1)C1CO1       2.73791    1.255770    1.180430   1.5594   77.20 -0.2606  0.0606  0.3212  1178.1952  0.182676 -424.215347 -424.206427 -424.205483 -424.249566  33.993 -1980.110297 -1993.176917 -2005.031817 -1838.701144
66250    gdb_66251                OC1(CCOC1)C1CC1       3.61907    1.131650    1.070440   1.3069   77.76 -0.2439  0.0693  0.3132  1223.5968  0.183252 -424.215497 -424.206810 -424.205866 -424.249038  33.678 -1980.204423 -1993.417253 -2005.272153 -1838.369819
66251    gdb_66252                OC1(CCOC1)C1CN1       3.67907    1.137400    1.078770   1.6413   74.07 -0.2381  0.0649  0.3030  1193.7146  0.172302 -440.256479 -440.247960 -440.247016 -440.289905  32.609 -1857.316826 -1869.745897 -1881.007801 -1721.787432
66252    gdb_66253                OC1(CCOC1)C1CO1       3.06906    1.237470    1.160970   0.9876   70.09 -0.2512  0.0690  0.3203  1136.0789  0.159379 -460.135495 -460.127061 -460.126116 -460.168855  31.921 -1793.669216 -1805.263072 -1815.931352 -1664.835970
66253    gdb_66254                CC1(CCCC1=O)C#C       1.95431    1.623800    1.394590   2.6141   80.97 -0.2359 -0.0242  0.2117  1085.8029  0.157842 -385.896639 -385.887553 -385.886609 -385.930183  34.583 -1917.136631 -1928.322607 -1938.991515 -1788.930895
66254    gdb_66255                CC1(CCCC1=O)C#N       1.97628    1.635240    1.389550   4.5345   75.63 -0.2598 -0.0441  0.2156  1063.8410  0.147459 -402.003738 -401.994960 -401.994016 -402.037270  32.543 -1835.738046 -1846.228114 -1856.304026 -1713.902154
66255    gdb_66256                CC1(CCNC1=O)C#C       2.01801    1.627350    1.409310   3.6368   77.74 -0.2382  0.0189  0.2571  1058.8522  0.147441 -401.966478 -401.957551 -401.956607 -401.999761  33.753 -1812.357061 -1822.753630 -1832.829542 -1690.364919
66256    gdb_66257                CC1(CCNC1=O)C#N       2.03410    1.642650    1.408500   5.2942   72.56 -0.2611 -0.0008  0.2603  1035.9141  0.137143 -418.073774 -418.065166 -418.064222 -418.106976  31.689 -1731.082095 -1740.789660 -1750.272576 -1615.416499
66257    gdb_66258                CC1(CCOC1=N)C#C       2.04495    1.634420    1.414980   2.8277   78.41 -0.2573  0.0154  0.2727  1054.6829  0.147174 -401.939152 -401.930381 -401.929437 -401.972272  33.353 -1795.209750 -1805.704211 -1815.780123 -1673.115324
66258    gdb_66259                CC1(CCOC1=N)C#N       2.06343    1.647810    1.415900   4.5027   73.24 -0.2774 -0.0045  0.2730  1031.4530  0.136798 -418.046009 -418.037543 -418.036599 -418.079074  31.325 -1713.659308 -1723.455979 -1732.938895 -1597.907743
66259    gdb_66260                CC1(CCOC1=O)C#C       2.05623    1.634880    1.427200   4.0423   73.50 -0.2586 -0.0003  0.2583  1035.6655  0.135013 -421.841354 -421.832697 -421.831753 -421.874463  32.398 -1746.111563 -1755.789007 -1765.271923 -1630.747799
66260    gdb_66261                CC1(CCOC1=O)C#N       2.07842    1.646800    1.422040   5.0191   68.41 -0.2859 -0.0211  0.2648  1013.8194  0.124716 -437.946758 -437.938442 -437.937498 -437.979736  30.339 -1663.649351 -1672.651595 -1681.541515 -1554.580756
66261    gdb_66262                CC1(CNCC1=O)C#N       1.99275    1.655160    1.400370   3.2814   72.17 -0.2434 -0.0493  0.1941  1038.4137  0.136325 -418.039901 -418.031224 -418.030279 -418.073305  31.835 -1709.826483 -1719.490749 -1728.973038 -1594.287643
66262    gdb_66263                CC1(COCC1=O)C#C       2.01676    1.627980    1.408660   1.5724   74.29 -0.2419 -0.0355  0.2064  1044.2611  0.133746 -421.810014 -421.801119 -421.800175 -421.843482  32.962 -1726.445431 -1735.973528 -1745.456444 -1611.306943
66263    gdb_66264                CC1(COCC1=O)C#N       2.04191    1.639110    1.401920   4.1096   69.05 -0.2668 -0.0558  0.2110  1022.5732  0.123406 -437.915720 -437.907163 -437.906219 -437.949060  30.908 -1644.172726 -1653.023741 -1661.913661 -1535.331290
66264    gdb_66265                CC1(NCCC1=O)C#C       2.00771    1.633900    1.411710   2.7438   77.88 -0.2399 -0.0265  0.2134  1059.6363  0.146430 -401.936600 -401.927626 -401.926682 -401.970071  33.919 -1793.608347 -1803.975423 -1814.051335 -1671.734177
66265    gdb_66266                CC1(NCCC1=O)C#N       2.02613    1.647270    1.410560   3.9971   72.64 -0.2617 -0.0463  0.2154  1037.0268  0.135980 -418.043257 -418.034579 -418.033635 -418.076635  31.966 -1711.932403 -1721.596042 -1731.078958 -1596.377248
66266    gdb_66267                CC1(OCCC1=O)C#C       2.03105    1.638210    1.436040   1.8165   74.13 -0.2431 -0.0325  0.2105  1038.5287  0.133499 -421.815285 -421.806386 -421.805441 -421.848807  33.118 -1729.753031 -1739.278618 -1748.760906 -1614.648428
66267    gdb_66268                CC1(OCCC1=O)C#N       2.05523    1.646930    1.432060   3.9851   68.95 -0.2662 -0.0532  0.2130  1016.9304  0.123043 -437.920392 -437.911796 -437.910852 -437.953796  31.171 -1647.104448 -1655.930990 -1664.820910 -1538.303173
66268    gdb_66269                CC1(OCOC1=N)C#C       2.12778    1.648140    1.458480   1.6061   71.33 -0.2677  0.0057  0.2734  1008.1386  0.122843 -437.861873 -437.853310 -437.852366 -437.894914  31.836 -1610.383249 -1619.230499 -1628.120419 -1501.354188
66269    gdb_66270                CC1(OCOC1=N)C#N       2.14652    1.660900    1.459210   3.5703   66.33 -0.2910 -0.0150  0.2761   985.4689  0.112358 -453.966254 -453.957984 -453.957040 -453.999217  29.905 -1527.279095 -1535.421024 -1543.717948 -1424.578462
66270    gdb_66271                CC1(OCOC1=O)C#C       2.14047    1.646740    1.467580   2.7045   66.57 -0.2712 -0.0112  0.2601   990.1976  0.110633 -457.762854 -457.754391 -457.753447 -457.795916  30.892 -1560.518874 -1568.540322 -1576.837246 -1458.240555
66271    gdb_66272                CC1(OCOC1=O)C#N       2.16589    1.654970    1.461420   3.6493   61.66 -0.2979 -0.0330  0.2649   969.3572  0.100137 -473.865728 -473.857553 -473.856609 -473.898716  28.981 -1476.469064 -1483.782054 -1491.485982 -1380.521683
66272    gdb_66273                NC1(CCNC1=O)C#N       2.04627    1.661640    1.429810   5.4882   69.00 -0.2519 -0.0071  0.2448  1008.6071  0.126121 -434.115200 -434.106676 -434.105732 -434.148330  31.283 -1608.473112 -1617.344207 -1626.234127 -1499.139709
66273    gdb_66274                NC1(CCOC1=N)C#C       2.06369    1.647270    1.432630   2.2561   74.74 -0.2480  0.0091  0.2571  1028.2724  0.136232 -417.981854 -417.973147 -417.972202 -418.014951  32.914 -1673.401468 -1683.046909 -1692.529197 -1557.669983
66274    gdb_66275                NC1(CCOC1=N)C#N       2.07854    1.664130    1.436390   4.6006   69.60 -0.2683 -0.0115  0.2568  1004.6071  0.125810 -434.087476 -434.079091 -434.078147 -434.120456  30.927 -1591.076052 -1600.034371 -1608.924291 -1481.648523
66275    gdb_66276                NC1(CCOC1=O)C#C       2.07604    1.644610    1.444930   3.1027   69.94 -0.2467 -0.0062  0.2405  1009.7497  0.124051 -437.883482 -437.874902 -437.873958 -437.916539  31.965 -1623.943091 -1632.779673 -1641.669593 -1514.924070
66276    gdb_66277                NC1(CCOC1=O)C#N       2.09379    1.660860    1.442690   4.6760   64.86 -0.2695 -0.0277  0.2418   987.3829  0.113657 -453.987618 -453.979375 -453.978430 -454.020527  29.974 -1540.685197 -1548.844069 -1557.140366 -1437.950679
66277    gdb_66278                OC1(CCCC1=O)C#C       1.98341    1.676830    1.411460   2.6499   73.68 -0.2485 -0.0377  0.2107  1036.4690  0.134345 -421.821350 -421.812659 -421.811715 -421.854586  33.059 -1733.558873 -1743.214982 -1752.697898 -1618.274802
66278    gdb_66279                OC1(CCCC1=O)C#N       1.99981    1.698120    1.408010   4.1730   68.45 -0.2754 -0.0589  0.2164  1013.5638  0.123924 -437.926716 -437.918374 -437.917430 -437.959784  31.030 -1651.072815 -1660.058744 -1668.948664 -1542.060697
66279    gdb_66280                OC1(CCNC1=N)C#N       2.05224    1.707600    1.424760   5.7794   70.30 -0.2530 -0.0014  0.2516  1002.6787  0.125555 -434.094223 -434.085883 -434.084939 -434.127063  31.303 -1595.309856 -1604.296412 -1613.186332 -1485.794475
66280    gdb_66281                OC1(CCNC1=O)C#C       2.06396    1.667200    1.421570   3.7432   70.53 -0.2498  0.0070  0.2568  1012.0366  0.124043 -437.891591 -437.883105 -437.882160 -437.924480  32.177 -1629.031562 -1637.927129 -1646.816422 -1519.907119
66281    gdb_66282                OC1(CCOC1=N)C#C       2.08956    1.673900    1.430780   2.5364   71.23 -0.2670  0.0025  0.2694  1007.2955  0.123682 -437.864433 -437.856080 -437.855136 -437.897186  31.845 -1611.989672 -1620.968699 -1629.858619 -1502.779889
66282    gdb_66283                OC1(CCOC1=N)C#N       2.10572    1.691980    1.432680   4.2659   66.20 -0.2908 -0.0189  0.2719   983.8188  0.113260 -453.969663 -453.961650 -453.960706 -454.002271  29.826 -1529.418273 -1537.721472 -1546.018396 -1426.494874
66283    gdb_66284                OC1(CCOC1=O)C#C       2.10469    1.666100    1.442920   3.2686   66.39 -0.2676 -0.0134  0.2542   989.6314  0.111491 -457.764965 -457.756695 -457.755751 -457.797751  30.918 -1561.843546 -1569.986102 -1578.283026 -1459.392034
66284    gdb_66285                OC1(CCOC1=O)C#N       2.12363    1.683960    1.439390   4.1089   61.43 -0.2979 -0.0360  0.2619   967.2609  0.101047 -473.868528 -473.860599 -473.859655 -473.901156  28.926 -1478.226089 -1485.693446 -1493.397374 -1382.052804
66285    gdb_66286                OC1(CNCC1=O)C#C       2.01075    1.695080    1.419120   2.1144   70.27 -0.2341 -0.0430  0.1912  1011.0831  0.123222 -437.856910 -437.848344 -437.847400 -437.889988  32.328 -1607.268922 -1616.114289 -1625.004209 -1498.263079
66286    gdb_66287                OC1(CNCC1=O)C#N       2.02603    1.718970    1.416540   2.8839   65.15 -0.2550 -0.0643  0.1907   988.0210  0.112773 -453.961755 -453.953548 -453.952603 -453.994637  30.317 -1524.455932 -1532.637394 -1540.933691 -1421.704471
66287    gdb_66288                OC1(COCC1=O)C#C       2.06050    1.666990    1.423000   0.8941   67.28 -0.2517 -0.0484  0.2033   997.2366  0.110179 -457.732506 -457.723994 -457.723050 -457.765647  31.509 -1541.475231 -1549.465931 -1557.762855 -1439.246485
66288    gdb_66289                OC1(COCC1=O)C#N       2.07901    1.689550    1.418770   3.4726   62.13 -0.2798 -0.0706  0.2093   974.3180  0.099752 -473.836236 -473.828093 -473.827149 -473.869157  29.487 -1457.962568 -1465.295638 -1472.999566 -1361.973144
66289    gdb_66290                CC1(CCCC1=O)C=O       2.06399    1.533660    1.304910   2.6729   75.71 -0.2448 -0.0438  0.2009  1101.4795  0.157988 -423.077056 -423.068008 -423.067064 -423.111212  33.251 -1893.674070 -1904.883263 -1915.552171 -1765.596345
66290    gdb_66291                CC1(CCNC1=O)C=O       1.97529    1.717430    1.372970   2.8111   72.22 -0.2480 -0.0359  0.2121  1046.8265  0.147605 -439.148771 -439.139841 -439.138896 -439.182628  32.483 -1790.071706 -1800.465766 -1810.541050 -1668.183731
66291    gdb_66292                CC1(CCOC1=N)C=O       2.18135    1.542620    1.316020   3.0770   72.99 -0.2550 -0.0286  0.2264  1070.2720  0.147258 -439.120863 -439.112032 -439.111088 -439.154847  32.102 -1772.559185 -1783.015368 -1793.091280 -1650.750903
66292    gdb_66293                CC1(CCOC1=O)C=O       2.03081    1.717990    1.378330   3.1084   68.07 -0.2663 -0.0498  0.2165  1025.4881  0.135129 -459.023274 -459.014596 -459.013652 -459.057021  31.166 -1723.592148 -1733.255787 -1742.738703 -1608.372710
66293    gdb_66294                CC1(CNCC1=O)C=O       1.90731    1.782010    1.394110   1.4549   72.26 -0.2301 -0.0570  0.1731  1039.2442  0.146858 -439.115110 -439.106168 -439.105224 -439.148903  32.571 -1768.949126 -1779.335655 -1789.411567 -1647.020990
66294    gdb_66295                CC1(COCC1=O)C=O       2.01852    1.690200    1.336890   2.2655   69.12 -0.2532 -0.0589  0.1943  1040.8269  0.133829 -458.990802 -458.981937 -458.980993 -459.024746  31.671 -1703.215676 -1712.761970 -1722.244886 -1588.119857
66295    gdb_66296                CC1(NCCC1=O)C=O       2.44075    1.474710    1.221610   4.1620   72.93 -0.2353 -0.0527  0.1826  1089.7273  0.146090 -439.112114 -439.103078 -439.102134 -439.146326  32.912 -1767.069109 -1777.396652 -1787.472564 -1645.403899
66296    gdb_66297                CC1(OCCC1=O)C=O       2.44678    1.510110    1.245980   4.0109   69.35 -0.2531 -0.0546  0.1985  1063.1867  0.133232 -458.994774 -458.985806 -458.984861 -459.028917  32.096 -1705.708141 -1715.189802 -1724.672091 -1590.737198
66297    gdb_66298                CC1(OCOC1=N)C=O       2.54127    1.523940    1.253750   3.6540   66.35 -0.2626 -0.0403  0.2223  1035.2290  0.122556 -475.041830 -475.033115 -475.032171 -475.075714  30.860 -1586.632034 -1595.383274 -1604.273194 -1477.875939
66298    gdb_66299                CC1(OCOC1=O)C=O       2.09687    1.744720    1.455800   1.8934   61.35 -0.2631 -0.0564  0.2067   972.4900  0.110497 -494.942667 -494.934140 -494.933196 -494.976218  29.859 -1536.677297 -1544.657957 -1552.954881 -1434.449806
66299    gdb_66300                OC1(CCCC1=O)C=O       2.38551    1.500380    1.238680   4.1608   69.42 -0.2410 -0.0574  0.1836  1069.4136  0.134375 -459.001095 -458.992516 -458.991572 -459.034650  31.826 -1709.674626 -1719.400388 -1728.883304 -1594.334707
66300    gdb_66301                OC1(CCNC1=O)C=O       2.63513    1.502910    1.195620   4.7433   66.19 -0.2434 -0.0436  0.1997  1048.1611  0.124088 -475.072583 -475.064158 -475.063214 -475.105818  30.929 -1605.929818 -1614.863036 -1623.752956 -1496.766470
66301    gdb_66302                OC1(CCOC1=N)C=O       2.69037    1.505340    1.201450   3.6369   66.77 -0.2668 -0.0430  0.2239  1041.8501  0.123799 -475.046624 -475.038336 -475.037392 -475.079677  30.566 -1589.640312 -1598.659499 -1607.549419 -1480.362757
66302    gdb_66303                OC1(CCOC1=O)C=O       2.70021    1.506470    1.206460   4.3602   61.99 -0.2651 -0.0555  0.2096  1025.2446  0.111590 -494.946340 -494.938174 -494.937230 -494.979385  29.628 -1538.982138 -1547.189328 -1555.486252 -1436.437127
66303    gdb_66304                OC1(CNCC1=O)C=O       2.41028    1.507350    1.243810   3.4062   66.88 -0.2320 -0.0604  0.1717  1045.6283  0.123288 -475.036957 -475.028514 -475.027570 -475.070331  31.093 -1583.574182 -1592.496105 -1601.386025 -1474.498058
66304    gdb_66305                OC1(COCC1=O)C=O       2.41438    1.529050    1.263220   2.5805   63.15 -0.2493 -0.0659  0.1834  1021.2929  0.110653 -494.915211 -494.906988 -494.906044 -494.948282  30.004 -1519.448410 -1527.619832 -1535.916756 -1416.919715
66305    gdb_66306                 CC1(CC1)OCCC=O       4.28084    0.648220    0.617760   2.8741   80.93 -0.2516 -0.0249  0.2267  1841.3963  0.178929 -424.214669 -424.204353 -424.203409 -424.251433  36.611 -1979.684846 -1991.875463 -2003.730363 -1839.872703
66306    gdb_66307                 CC1(CC1)CCCC=O       4.27789    0.592860    0.570160   2.7897   87.67 -0.2471 -0.0188  0.2283  1995.7824  0.203398 -388.296231 -388.285718 -388.284774 -388.333018  37.924 -2167.198968 -2181.043699 -2194.084591 -2014.286320
66307    gdb_66308                 CC1(CCCC=O)CO1       4.37773    0.602230    0.579360   3.0212   80.41 -0.2490 -0.0207  0.2284  1927.8454  0.179234 -424.222563 -424.212187 -424.211243 -424.259613  36.372 -1984.638402 -1996.791369 -2008.646269 -1845.005727
66308    gdb_66309                 CC1(CC1)CCNC=O       3.83192    0.715630    0.655760   3.5714   84.31 -0.2488  0.0344  0.2832  1754.1634  0.193362 -404.368813 -404.358560 -404.357616 -404.405683  37.073 -2064.140655 -2077.259358 -2089.707254 -1917.657464
66309    gdb_66310                 CC1(CCNC=O)CO1       3.74986    0.767770    0.700820   2.5409   76.51 -0.2509  0.0297  0.2806  1625.4586  0.169276 -440.295238 -440.285142 -440.284197 -440.332199  35.542 -1881.638447 -1893.077936 -1904.339213 -1748.327298
66310    gdb_66311                 CC1(CCOC=N)CO1       4.72898    0.633210    0.608480   2.7699   78.69 -0.2606  0.0233  0.2838  1853.2238  0.168430 -440.262585 -440.252336 -440.251392 -440.299796  35.457 -1861.148396 -1872.491876 -1883.753780 -1727.994124
66311    gdb_66312                 CC1(CC1)CCOC=O       4.46512    0.641110    0.612470   4.2757   80.91 -0.2755  0.0102  0.2857  1843.5749  0.180540 -424.240552 -424.230488 -424.229544 -424.276971  35.924 -1995.926661 -2008.275411 -2020.130311 -1855.898028
66312    gdb_66313                 CC1(CCOC=O)CO1       2.69677    1.075770    0.920790   5.5471   72.47 -0.2676  0.0205  0.2881  1329.5483  0.156611 -460.164790 -460.155162 -460.154218 -460.200361  34.242 -1812.052092 -1822.896702 -1833.565610 -1684.606269
66313    gdb_66314                 CC1(CC1)COCC=O       4.51547    0.642210    0.620070   2.8402   80.74 -0.2560 -0.0271  0.2289  1840.3192  0.178790 -424.212569 -424.202121 -424.201177 -424.249551  36.534 -1978.367077 -1990.474863 -2002.329763 -1838.691731
66314    gdb_66315                 CC1(COCC=O)CN1       4.69063    0.643690    0.619290   3.5502   77.26 -0.2485 -0.0270  0.2216  1815.6389  0.167654 -440.253625 -440.243356 -440.242412 -440.290520  35.562 -1855.525915 -1866.856845 -1878.118749 -1722.173350
66315    gdb_66316                 CC1(COCC=O)CO1       4.75823    0.645800    0.620310   3.4365   73.57 -0.2591 -0.0302  0.2289  1790.9810  0.154718 -460.136277 -460.126062 -460.125118 -460.173199  34.909 -1794.159928 -1804.636190 -1815.305098 -1667.561869
66316    gdb_66317                 C1CC1(CCCC=O)O       4.43698    0.590410    0.573880   1.6578   80.55 -0.2499 -0.0220  0.2279  1947.5541  0.179481 -424.221306 -424.210996 -424.210052 -424.258040  36.893 -1983.849623 -1996.044006 -2007.898906 -1844.018655
66317    gdb_66318                 C1CC1(CCNC=O)O       2.97659    1.108890    0.943810   4.2554   76.40 -0.2414  0.0134  0.2547  1301.0799  0.170735 -440.299002 -440.289737 -440.288793 -440.333304  34.874 -1884.000391 -1895.961340 -1907.223244 -1749.020695
66318    gdb_66319                 OC1(CCOC=N)CC1       5.10344    0.624910    0.598560   4.1690   78.88 -0.2483  0.0294  0.2777  1868.8900  0.168379 -440.259980 -440.249622 -440.248678 -440.297737  36.210 -1859.513735 -1870.788817 -1882.050721 -1726.702083
66319    gdb_66320                 C1CC1(CCOC=O)O       4.84629    0.642370    0.617260   5.2746   73.82 -0.2530  0.0132  0.2662  1790.7174  0.156317 -460.164114 -460.154090 -460.153145 -460.200645  35.140 -1811.627896 -1822.224013 -1832.892293 -1684.784481
66320    gdb_66321                 C1CC1(COCC=O)O       4.91166    0.642190    0.624320   1.9105   73.70 -0.2553 -0.0332  0.2221  1787.5473  0.155322 -460.137619 -460.127562 -460.126618 -460.174222  35.212 -1795.002045 -1805.577454 -1816.246362 -1668.203811
66321    gdb_66322                CC1(CCCC=C1)C#C       2.39581    1.350020    1.251820   0.7034   90.24 -0.2407  0.0179  0.2586  1171.0251  0.182576 -349.944464 -349.935500 -349.934555 -349.977545  35.488 -2083.480482 -2096.520747 -2108.375019 -1941.869271
66322    gdb_66323                CC1(CCCC=C1)C#N       2.41029    1.361240    1.262480   4.1097   84.71 -0.2612 -0.0003  0.2609  1143.9752  0.172335 -366.053953 -366.045323 -366.044379 -366.086912  33.398 -2003.581644 -2015.942316 -2027.204220 -1868.271251
66323    gdb_66324                CC1(CCOC=N1)C#C       2.44903    1.473910    1.328910   2.0539   78.25 -0.2486  0.0166  0.2651  1067.5623  0.147412 -401.930023 -401.921509 -401.920565 -401.962822  32.781 -1789.481220 -1800.136951 -1810.212863 -1667.185364
66324    gdb_66325                CC1(CCOC=N1)C#N       2.47773    1.478580    1.339320   4.0614   73.03 -0.2709 -0.0026  0.2683  1042.7175  0.137095 -418.037716 -418.029533 -418.028589 -418.070388  30.733 -1708.455376 -1718.429631 -1727.912547 -1592.457200
66325    gdb_66326                CC1(COCC=C1)C#C       2.46859    1.391900    1.285450   1.5042   83.49 -0.2421  0.0104  0.2525  1116.1724  0.158352 -385.858976 -385.850192 -385.849248 -385.892003  33.985 -1893.502760 -1904.878243 -1915.547151 -1764.972601
66326    gdb_66327                CC1(COCC=C1)C#N       2.48342    1.405150    1.298990   4.7501   78.03 -0.2655 -0.0083  0.2571  1088.4665  0.148157 -401.967595 -401.959175 -401.958231 -402.000446  31.867 -1813.057989 -1823.772705 -1833.848617 -1690.794763
66327    gdb_66328                CC1(NCCC=C1)C#N       2.48401    1.389740    1.285630   3.3822   81.78 -0.2463 -0.0021  0.2442  1110.8883  0.160877 -382.092894 -382.084371 -382.083427 -382.125732  32.871 -1879.413300 -1890.951936 -1901.620844 -1750.404353
66328    gdb_66329                CC1(OCCC=C1)C#C       2.51644    1.396600    1.303510   1.1663   83.41 -0.2480  0.0110  0.2590  1110.0675  0.158255 -385.863459 -385.854732 -385.853788 -385.896369  34.065 -1896.315883 -1907.727134 -1918.396042 -1767.712306
66329    gdb_66330                CC1(OCCC=C1)C#N       2.53243    1.406180    1.312820   3.9343   78.02 -0.2695 -0.0082  0.2613  1084.3232  0.147889 -401.971229 -401.962804 -401.961860 -402.004057  32.084 -1815.338356 -1826.049935 -1836.125847 -1693.060698
66330    gdb_66331                NC1(CCCC=C1)C#N       2.44971    1.359750    1.270100   4.5575   81.45 -0.2523 -0.0061  0.2462  1119.6119  0.161352 -382.095509 -382.087008 -382.086064 -382.128348  32.965 -1881.054236 -1892.606677 -1903.275585 -1752.045916
66331    gdb_66332                NC1(CNCC=C1)C#N       2.45623    1.402540    1.296870   4.2272   77.86 -0.2331 -0.0092  0.2239  1084.4918  0.150018 -398.132567 -398.124115 -398.123171 -398.165429  32.431 -1755.704294 -1766.398302 -1776.474214 -1633.087780
66332    gdb_66333                NC1(COCC=C1)C#N       2.53786    1.396580    1.303480   5.1996   74.83 -0.2583 -0.0141  0.2442  1066.0451  0.137169 -418.008853 -418.000550 -417.999606 -418.041594  31.466 -1690.343584 -1700.242538 -1709.725454 -1574.388706
66333    gdb_66334                OC1(CCCC=C1)C#C       2.47189    1.341260    1.262910   1.1823   83.12 -0.2450  0.0094  0.2544  1129.2619  0.158701 -385.869087 -385.860299 -385.859355 -385.902096  34.408 -1899.847503 -1911.220477 -1921.889385 -1771.306050
66334    gdb_66335                OC1(CCCC=C1)C#N       2.47816    1.355580    1.275000   3.5458   77.68 -0.2674 -0.0104  0.2570  1101.6890  0.148363 -401.976472 -401.968035 -401.967091 -402.009336  32.351 -1818.628386 -1829.332435 -1839.408347 -1696.373318
66335    gdb_66336                OC1(CNCC=C1)C#N       2.48030    1.400130    1.302210   3.2656   74.17 -0.2382 -0.0130  0.2253  1066.3379  0.137026 -418.013064 -418.004695 -418.003751 -418.045909  31.805 -1692.986024 -1702.843563 -1712.326479 -1577.096407
66336    gdb_66337                OC1(COCC=C1)C#C       2.55964    1.379140    1.294680   1.5373   76.50 -0.2487  0.0026  0.2514  1075.5828  0.134465 -421.782832 -421.774173 -421.773229 -421.815875  32.945 -1709.388482 -1719.064671 -1728.547587 -1593.983302
66337    gdb_66338                OC1(COCC=C1)C#N       2.56288    1.396720    1.310660   4.1044   71.08 -0.2731 -0.0176  0.2556  1047.0477  0.124184 -437.888997 -437.880754 -437.879809 -437.921758  30.844 -1627.403803 -1636.451856 -1645.341148 -1518.199040
66338    gdb_66339                CC1(CCCC=C1)C=O       2.31155    1.446740    1.229310   2.4047   84.92 -0.2358 -0.0236  0.2122  1151.9923  0.182681 -387.125320 -387.116440 -387.115496 -387.158659  34.217 -2060.293397 -2073.385745 -2085.240645 -1918.588060
66339    gdb_66340                CC1(CCOC=N1)C=O       2.42256    1.533150    1.293250   1.6008   73.05 -0.2454 -0.0289  0.2165  1056.4464  0.147586 -439.112997 -439.104524 -439.103580 -439.146199  31.570 -1767.623200 -1778.304030 -1788.379942 -1645.324205
66340    gdb_66341                CC1(COCC=C1)C=O       2.79147    1.261680    1.221460   2.9845   78.35 -0.2385 -0.0302  0.2083  1134.4885  0.158574 -423.041137 -423.032413 -423.031468 -423.074483  32.726 -1871.134574 -1882.547080 -1893.215361 -1742.548567
66341    gdb_66342                CC1(OCCC=C1)C=O       2.76434    1.288580    1.235880   2.5254   78.10 -0.2347 -0.0296  0.2052  1129.4750  0.157959 -423.044321 -423.035487 -423.034542 -423.078014  33.057 -1873.132563 -1884.476043 -1895.144323 -1744.764302
66342    gdb_66343                OC1(CCCC=C1)C=O       2.92063    1.227910    1.154470   2.8472   78.03 -0.2479 -0.0416  0.2064  1157.9460  0.159381 -423.054231 -423.045808 -423.044864 -423.087208  32.593 -1879.351177 -1890.952563 -1901.621471 -1750.533619
66343    gdb_66344                OC1(COCC=C1)C=O       2.98613    1.279880    1.208520   2.4104   71.21 -0.2510 -0.0443  0.2067  1089.9622  0.135381 -458.970670 -458.962538 -458.961594 -459.003329  30.967 -1690.582665 -1700.588923 -1710.071839 -1574.680497
66344    gdb_66345                 CC1(CCCCC1)C#C       2.17992    1.373870    1.291370   0.5099   90.53 -0.2571  0.0603  0.3173  1193.5684  0.206497 -351.154768 -351.145597 -351.144652 -351.187795  36.887 -2215.105515 -2229.792991 -2242.833255 -2060.089457
66345    gdb_66346                 CC1(CCCCC1)C#N       2.20461    1.379140    1.306470   3.8617   85.18 -0.3019  0.0430  0.3449  1166.8098  0.196226 -367.264505 -367.255646 -367.254702 -367.297458  34.830 -2135.362299 -2149.356377 -2161.804273 -1986.677179
66346    gdb_66347                 CC1(CCCCN1)C#N       2.23949    1.414340    1.333320   4.4219   81.87 -0.2352  0.0365  0.2717  1134.0085  0.184684 -383.300538 -383.291791 -383.290846 -383.333370  34.364 -2009.369159 -2022.544338 -2034.398611 -1866.985485
66347    gdb_66348                 CC1(CCCCO1)C#C       2.24047    1.444470    1.343290   1.1711   83.77 -0.2512  0.0433  0.2946  1131.3242  0.182347 -387.074442 -387.065513 -387.064568 -387.107317  35.427 -2028.366994 -2041.428594 -2053.282867 -1886.370493
66348    gdb_66349                 CC1(CCCCO1)C#N       2.26114    1.452390    1.358870   3.5065   78.57 -0.2717  0.0258  0.2975  1105.0312  0.171880 -403.182633 -403.173971 -403.173027 -403.215470  33.511 -1947.653649 -1959.993614 -1971.255518 -1812.010676
66349    gdb_66350                 CC1(CCCOC1)C#C       2.25116    1.412520    1.319470   1.5158   83.81 -0.2429  0.0585  0.3014  1140.1632  0.182510 -387.070818 -387.061865 -387.060921 -387.103778  35.286 -2026.092902 -2039.139441 -2050.994341 -1884.149738
66350    gdb_66351                 CC1(CCCOC1)C#N       2.27626    1.418970    1.335070   4.5292   78.55 -0.2631  0.0404  0.3035  1113.4940  0.172268 -403.179846 -403.171225 -403.170281 -403.212670  33.217 -1945.904781 -1958.270474 -1969.532378 -1810.253651
66351    gdb_66352                 CC1(CCOCC1)C#C       2.28415    1.391490    1.290600   1.0936   83.61 -0.2432  0.0543  0.2975  1143.9330  0.182630 -387.071409 -387.062502 -387.061558 -387.104285  35.265 -2026.463759 -2039.539164 -2051.394064 -1884.467885
66352    gdb_66353                 CC1(CCOCC1)C#N       2.31124    1.395980    1.304750   3.2456   78.38 -0.2597  0.0363  0.2960  1117.6988  0.172371 -403.180279 -403.171699 -403.170755 -403.213048  33.199 -1946.176493 -1958.567913 -1969.829817 -1810.490849
66353    gdb_66354                 CC1(CCOCO1)C#C       2.35509    1.463030    1.343320   1.6988   76.44 -0.2574  0.0357  0.2931  1082.4840  0.158703 -422.996874 -422.988259 -422.987315 -423.029564  33.628 -1843.359143 -1854.840048 -1865.508956 -1714.361491
66354    gdb_66355                 CC1(CCOCO1)C#N       2.37808    1.470740    1.358210   2.7869   71.37 -0.2783  0.0176  0.2959  1056.5321  0.148248 -439.103889 -439.095561 -439.094617 -439.136500  31.699 -1761.907848 -1772.679667 -1782.755579 -1639.237996
66355    gdb_66356                 CC1(CNCCN1)C#N       2.25954    1.450970    1.354350   3.7189   78.62 -0.2125  0.0327  0.2452  1101.2870  0.173395 -399.337910 -399.329244 -399.328300 -399.370714  33.744 -1884.216254 -1896.553081 -1907.814985 -1748.192383
66356    gdb_66357                 CC1(CNCCO1)C#N       2.28244    1.487350    1.378470   2.6588   75.29 -0.2286  0.0217  0.2503  1073.5364  0.160625 -419.219444 -419.210875 -419.209931 -419.252237  32.876 -1822.148712 -1833.657854 -1844.326762 -1692.855502
66357    gdb_66358                 CC1(COCCN1)C#N       2.31338    1.455210    1.362190   4.8658   75.37 -0.2339  0.0335  0.2673  1081.1861  0.160672 -419.214764 -419.206250 -419.205305 -419.247487  32.747 -1819.211969 -1830.755625 -1841.423905 -1689.874834
66358    gdb_66359                 CC1(COCCO1)C#C       2.31470    1.483190    1.370350   0.2597   77.11 -0.2396  0.0397  0.2792  1079.7202  0.158308 -422.988613 -422.979897 -422.978953 -423.021413  33.836 -1838.175291 -1849.592818 -1860.261726 -1709.246665
66359    gdb_66360                 CC1(COCCO1)C#N       2.33759    1.491700    1.386650   3.7507   72.00 -0.2587  0.0212  0.2800  1053.4987  0.147866 -439.095822 -439.087390 -439.086445 -439.128543  31.910 -1756.845732 -1767.552291 -1777.627575 -1634.244907
66360    gdb_66361                 CC1(COCOC1)C#C       2.32899    1.453750    1.347370   1.9928   76.61 -0.2502  0.0556  0.3058  1087.3138  0.158828 -422.992350 -422.983682 -422.982738 -423.025167  33.487 -1840.520293 -1851.967939 -1862.636847 -1711.602334
66361    gdb_66362                 CC1(COCOC1)C#N       2.35695    1.459030    1.362830   5.0141   71.48 -0.2779  0.0366  0.3145  1061.1869  0.148568 -439.100360 -439.092025 -439.091081 -439.133041  31.430 -1759.693368 -1770.460795 -1780.536707 -1637.067442
66362    gdb_66363                 CC1(OCCCO1)C#C       2.30135    1.528690    1.405010   1.5759   76.67 -0.2578  0.0402  0.2980  1067.1963  0.158209 -422.998957 -422.990283 -422.989339 -423.031658  33.903 -1844.666244 -1856.110126 -1866.779034 -1715.675494
66363    gdb_66364                 CC1(OCCCO1)C#N       2.31922    1.540290    1.421030   3.2143   71.65 -0.2831  0.0230  0.3061  1041.2601  0.147729 -439.106012 -439.097605 -439.096661 -439.138654  32.028 -1763.240049 -1773.962295 -1784.038207 -1640.589650
66364    gdb_66365               C1CCC(CC1)(C#N)N       2.22779    1.382760    1.314450   2.7946   81.93 -0.2647  0.0333  0.2980  1141.3296  0.185434 -383.309346 -383.300644 -383.299700 -383.342148  34.329 -2014.896258 -2028.099675 -2039.954575 -1872.493759
66365    gdb_66366                 NC1(CCCOC1)C#N       2.29551    1.429480    1.344060   4.7216   75.04 -0.2509  0.0262  0.2771  1087.0017  0.161200 -419.221261 -419.212753 -419.211809 -419.253975  32.855 -1823.288895 -1834.836316 -1845.505224 -1693.946113
66366    gdb_66367                 C1COCCC1(C#N)N       2.33852    1.399620    1.312750   2.2593   75.21 -0.2616  0.0264  0.2880  1092.2484  0.161486 -419.224857 -419.216420 -419.215476 -419.257499  32.721 -1825.545418 -1837.137392 -1847.806300 -1696.157455
66367    gdb_66368               C1C(COCO1)(C#N)N       2.38072    1.468700    1.375080   4.0046   68.14 -0.2801  0.0231  0.3032  1034.5542  0.137714 -455.144021 -455.135821 -455.134876 -455.176566  30.981 -1638.486867 -1648.449828 -1657.932116 -1522.152974
66368    gdb_66369                 C#CC1(CCCCC1)O       2.22723    1.374510    1.298710   1.2578   83.31 -0.2594  0.0365  0.2959  1149.9846  0.182703 -387.080669 -387.071704 -387.070760 -387.113606  35.764 -2032.274493 -2045.313502 -2057.168402 -1890.316897
66369    gdb_66370               C1CCC(CC1)(C#N)O       2.24346    1.385140    1.316290   3.3576   78.14 -0.2917  0.0184  0.3101  1122.1874  0.172417 -403.188304 -403.179698 -403.178754 -403.221082  33.700 -1951.212253 -1963.587358 -1974.849262 -1815.532257
66370    gdb_66371                 OC1(CCCNC1)C#N       2.26404    1.421010    1.337950   2.4739   74.80 -0.2310  0.0133  0.2443  1089.1197  0.161140 -419.225936 -419.217407 -419.216463 -419.258683  33.118 -1826.222500 -1837.756743 -1848.425651 -1696.900425
66371    gdb_66372                 OC1(CCCOC1)C#C       2.30837    1.408870    1.325570   0.4265   76.69 -0.2427  0.0310  0.2737  1098.0082  0.158792 -422.995967 -422.987219 -422.986274 -423.028845  34.141 -1842.789993 -1854.187439 -1864.855719 -1713.910312
66372    gdb_66373                 OC1(CCCOC1)C#N       2.32406    1.421190    1.344020   3.4077   71.58 -0.2648  0.0117  0.2765  1070.2348  0.148488 -439.102498 -439.094129 -439.093185 -439.135162  32.074 -1761.034983 -1771.781074 -1781.856986 -1638.398389
66373    gdb_66374                 C#CC1(CCOCC1)O       2.33632    1.393180    1.298330   1.7130   76.48 -0.2519  0.0301  0.2821  1100.1082  0.158818 -422.996922 -422.988226 -422.987282 -423.029708  34.125 -1843.389264 -1854.819340 -1865.488248 -1714.451852
66374    gdb_66375                 C1COCCC1(C#N)O       2.35500    1.403400    1.315440   2.4815   71.43 -0.2671  0.0114  0.2785  1072.6924  0.148487 -439.103638 -439.095299 -439.094355 -439.136255  32.081 -1761.750343 -1772.515260 -1782.591172 -1639.084256
66375    gdb_66376                 C#CC1(COCOC1)O       2.39939    1.443420    1.352130   1.2199   69.62 -0.2495  0.0238  0.2733  1046.7326  0.135003 -458.916761 -458.908210 -458.907265 -458.949625  32.441 -1656.754282 -1666.497614 -1675.979903 -1540.980754
66376    gdb_66377               C1C(COCO1)(C#N)O       2.41138    1.460650    1.373070   3.8653   64.59 -0.2767  0.0038  0.2805  1018.2015  0.124703 -475.021897 -475.013776 -475.012832 -475.054439  30.359 -1574.123897 -1583.247878 -1592.137798 -1464.525685
66377    gdb_66378                 CC1(CCCCC1)C=O       2.52908    1.195980    1.169600   2.8006   85.15 -0.2412 -0.0187  0.2224  1241.6563  0.206483 -388.329474 -388.320240 -388.319296 -388.363460  35.743 -2188.059250 -2202.706565 -2215.747457 -2033.388949
66378    gdb_66379                 CC1(CCCCO1)C=O       2.26588    1.454190    1.294820   1.7030   78.34 -0.2399 -0.0286  0.2113  1129.6717  0.182067 -424.254183 -424.245206 -424.244262 -424.287622  34.384 -2004.480237 -2017.511088 -2029.365989 -1862.581626
66379    gdb_66380                 CC1(CCCOC1)C=O       2.22016    1.472820    1.305100   2.6434   78.23 -0.2474 -0.0212  0.2262  1123.8314  0.182425 -424.250984 -424.242053 -424.241109 -424.284309  34.108 -2002.472835 -2015.532553 -2027.387453 -1860.502689
66380    gdb_66381                 CC1(CCOCC1)C=O       2.67707    1.190940    1.176760   1.4343   78.28 -0.2461 -0.0249  0.2212  1192.4819  0.182507 -424.245761 -424.236761 -424.235817 -424.279647  34.172 -1999.195356 -2012.211775 -2024.066675 -1857.577242
66381    gdb_66382                 CC1(CCOCO1)C=O       2.38142    1.463810    1.302550   0.8694   71.14 -0.2494 -0.0361  0.2133  1080.1252  0.158544 -460.176461 -460.167835 -460.166891 -460.209636  32.536 -1819.375749 -1830.849124 -1841.518032 -1690.426415
66382    gdb_66383                 CC1(COCCN1)C=O       2.36099    1.446540    1.288870   3.5402   75.18 -0.2224 -0.0247  0.1977  1107.5252  0.170833 -440.288326 -440.279451 -440.278506 -440.321702  33.659 -1877.301105 -1889.506783 -1900.768059 -1741.740336
66383    gdb_66384                 CC1(COCCO1)C=O       2.39500    1.465510    1.309540   2.4682   71.66 -0.2393 -0.0318  0.2075  1082.4693  0.158027 -460.168376 -460.159607 -460.158663 -460.201697  32.819 -1814.302339 -1825.685980 -1836.354888 -1685.444621
66384    gdb_66385                 CC1(COCOC1)C=O       2.68235    1.269270    1.265650   2.9119   71.12 -0.2448 -0.0245  0.2203  1115.9615  0.158736 -460.172174 -460.163387 -460.162443 -460.206004  32.432 -1816.685618 -1828.057964 -1838.726872 -1688.147302
66385    gdb_66386                 CC1(OCCCO1)C=O       2.25998    1.577560    1.394770   1.9325   71.43 -0.2402 -0.0345  0.2056  1055.2287  0.158077 -460.176296 -460.167571 -460.166627 -460.209546  32.876 -1819.272210 -1830.683461 -1841.352369 -1690.369939
66386    gdb_66387               C1CCC(CC1)(C=O)O       3.14549    1.180120    1.068440   2.2472   78.88 -0.2653 -0.0347  0.2307  1215.6429  0.183274 -424.265395 -424.256716 -424.255772 -424.298469  34.011 -2011.515868 -2024.733717 -2036.588617 -1869.388217
66387    gdb_66388                 OC1(CCCOC1)C=O       2.75300    1.249790    1.209070   2.4243   71.59 -0.2497 -0.0383  0.2114  1131.9596  0.159511 -460.179787 -460.171412 -460.170468 -460.212578  32.352 -1821.462844 -1833.093724 -1843.762632 -1692.272546
66388    gdb_66389                 C1COCCC1(C=O)O       3.33135    1.178170    1.081280   1.2419   71.92 -0.2506 -0.0411  0.2095  1164.1806  0.159449 -460.181489 -460.173097 -460.172153 -460.214357  32.365 -1822.530865 -1834.151076 -1844.819984 -1693.388885
66389    gdb_66390               C1C(COCO1)(C=O)O       3.37927    1.220900    1.117820   2.9679   65.42 -0.2563 -0.0543  0.2020  1109.2199  0.135533 -496.096786 -496.088650 -496.087706 -496.129535  30.625 -1633.045737 -1643.048858 -1652.531774 -1516.944022
66390    gdb_66391              CC12C(C#C)N1CC2=O       2.39182    1.513830    1.273560   1.8069   76.54 -0.2424 -0.0277  0.2147  1058.4524  0.121738 -400.688990 -400.680398 -400.679454 -400.722152  32.021 -1638.573464 -1647.403143 -1656.293063 -1529.876355
66391    gdb_66392              CC12C(C#N)N1CC2=O       2.40089    1.531490    1.283160   3.5801   71.20 -0.2652 -0.0457  0.2196  1031.1450  0.111329 -416.792607 -416.784363 -416.783419 -416.825580  30.013 -1554.989892 -1563.148764 -1571.445688 -1452.551558
66392    gdb_66393              CC12C(CC1=O)C2C#C       2.28309    1.493700    1.281360   2.9577   79.71 -0.2402 -0.0133  0.2268  1082.5541  0.133631 -384.653083 -384.644366 -384.643422 -384.686339  32.823 -1764.645669 -1774.286090 -1783.769006 -1649.630172
66393    gdb_66394              CC12C(CC1=O)C2C#N       2.30083    1.504610    1.286080   5.2359   74.33 -0.2579 -0.0301  0.2277  1056.8194  0.123324 -400.758962 -400.750599 -400.749655 -400.792058  30.743 -1682.481523 -1691.454902 -1700.344822 -1573.742999
66394    gdb_66395              CC12C(NC1=O)C2C#C       2.27609    1.570770    1.308210   3.3334   75.89 -0.2439 -0.0028  0.2411  1047.4500  0.122705 -400.711205 -400.702682 -400.701738 -400.744217  31.938 -1652.513576 -1661.386553 -1670.276473 -1543.722341
66395    gdb_66396              CC12C(NC1=O)C2C#N       2.28976    1.580030    1.311840   5.2871   70.64 -0.2641 -0.0204  0.2436  1023.5303  0.112362 -416.816513 -416.808353 -416.807409 -416.849337  29.893 -1569.991122 -1578.202705 -1586.499629 -1467.459289
66396    gdb_66397              CC12C(OC1=N)C2C#C       2.31891    1.542350    1.288350   2.3989   77.07 -0.2503  0.0067  0.2570  1059.2660  0.122199 -400.686144 -400.677631 -400.676686 -400.719185  31.923 -1636.787573 -1645.666825 -1654.556118 -1528.014535
66397    gdb_66398              CC12C(OC1=N)C2C#N       2.33142    1.555970    1.297440   5.0539   71.74 -0.2798 -0.0120  0.2678  1032.5977  0.111894 -416.791554 -416.783413 -416.782469 -416.824394  29.846 -1554.329125 -1562.552631 -1570.849555 -1451.807332
66398    gdb_66399              CC12C(OC1=O)C2C#C       2.32766    1.552080    1.290650   4.0046   71.98 -0.2615 -0.0099  0.2516  1040.5561  0.110189 -420.588914 -420.580550 -420.579605 -420.621913  30.873 -1588.045811 -1596.130010 -1604.426306 -1485.983983
66399    gdb_66400              CC12C(OC1=O)C2C#N       2.34419    1.558330    1.293990   6.2999   66.71 -0.2959 -0.0294  0.2665  1016.8226  0.099847 -436.692831 -436.684829 -436.683885 -436.725634  28.832 -1504.650493 -1512.072669 -1519.776597 -1408.843046
66400    gdb_66401              NC12C(NC1=O)C2C#C       2.28437    1.586440    1.309090   2.2673   72.08 -0.2303 -0.0053  0.2250  1022.2802  0.112013 -416.755655 -416.747377 -416.746433 -416.788321  31.477 -1531.802180 -1539.939716 -1548.236640 -1429.171200
66401    gdb_66402              NC12C(OC1=N)C2C#C       2.34051    1.551200    1.290920   1.3953   73.34 -0.2462  0.0046  0.2508  1034.2263  0.111525 -416.730904 -416.722654 -416.721710 -416.763575  31.429 -1516.270704 -1524.425811 -1532.722735 -1413.642863
66402    gdb_66403              NC12C(OC1=N)C2C#N       2.35101    1.567020    1.300450   4.4800   68.14 -0.2688 -0.0140  0.2548  1007.3202  0.101155 -432.836367 -432.828471 -432.827526 -432.868864  29.381 -1433.845515 -1441.333580 -1449.036880 -1337.485860
66403    gdb_66404              NC12C(OC1=O)C2C#C       2.34308    1.564080    1.292050   3.1639   68.26 -0.2510 -0.0121  0.2389  1015.5683  0.099474 -436.633401 -436.625305 -436.624361 -436.666005  30.425 -1467.357633 -1474.720824 -1482.424752 -1371.425312
66404    gdb_66405              NC12C(OC1=O)C2C#N       2.35852    1.571920    1.295790   5.6476   63.12 -0.2721 -0.0314  0.2407   991.6518  0.089094 -452.737406 -452.729666 -452.728722 -452.769821  28.399 -1384.017535 -1390.714939 -1397.825871 -1294.343989
66405    gdb_66406              OC12C(CC1=O)C2C#C       2.32580    1.500630    1.277220   2.3425   72.47 -0.2363 -0.0202  0.2161  1041.0205  0.109795 -420.573132 -420.564664 -420.563720 -420.606137  31.762 -1578.142464 -1586.161402 -1594.458326 -1476.084401
66406    gdb_66407              OC12C(CC1=O)C2C#N       2.46583    1.464900    1.265040   4.5536   67.42 -0.2685 -0.0366  0.2320  1020.2594  0.099787 -436.680640 -436.672661 -436.671717 -436.713365  29.419 -1497.000531 -1504.437140 -1512.141068 -1401.144138
66407    gdb_66408              OC12C(NC1=N)C2C#C       2.35076    1.545570    1.304820   2.0685   73.63 -0.2417  0.0010  0.2427  1024.6906  0.111163 -416.728951 -416.720590 -416.719646 -416.761802  31.638 -1515.045179 -1523.130633 -1531.427557 -1412.530289
66408    gdb_66409              OC12C(NC1=N)C2C#N       2.36712    1.561050    1.317910   3.8409   68.50 -0.2619 -0.0158  0.2462   996.5501  0.100686 -432.835156 -432.827068 -432.826124 -432.868028  29.642 -1433.085601 -1440.453185 -1448.157113 -1336.961263
66409    gdb_66410              OC12C(NC1=O)C2C#C       2.31357    1.583030    1.301910   2.8728   68.67 -0.2399 -0.0096  0.2303  1005.4720  0.098985 -436.630162 -436.621968 -436.621024 -436.662801  30.791 -1465.325131 -1472.626826 -1480.330754 -1369.414773
66410    gdb_66411              OC12C(OC1=N)C2C#C       2.36265    1.552050    1.288050   1.6616   69.87 -0.2490  0.0010  0.2500  1016.3764  0.098440 -436.604731 -436.596536 -436.595591 -436.637414  30.789 -1449.366950 -1456.668017 -1464.371318 -1353.484202
66411    gdb_66412              OC12C(OC1=N)C2C#N       2.38102    1.564430    1.298120   3.6602   64.80 -0.2809 -0.0177  0.2632   989.3334  0.088069 -452.709931 -452.702088 -452.701143 -452.742452  28.726 -1366.776725 -1373.409496 -1380.519800 -1277.169695
66412    gdb_66413              OC12C(OC1=O)C2C#C       2.36530    1.563420    1.287440   3.5883   64.80 -0.2580 -0.0167  0.2413   998.5647  0.086522 -456.506754 -456.498779 -456.497835 -456.539283  29.666 -1400.156439 -1406.707006 -1413.817938 -1310.914619
66413    gdb_66414              OC12C(OC1=O)C2C#N       2.38591    1.568850    1.291030   5.0978   59.80 -0.2892 -0.0361  0.2531   974.7751  0.076120 -472.610326 -472.602700 -472.601756 -472.642675  27.639 -1316.544630 -1322.425017 -1328.942953 -1233.567232
66414    gdb_66415              CC12C(C=O)N1CC2=O       2.25273    1.717960    1.377590   3.4450   71.49 -0.2488 -0.0604  0.1884  1000.3608  0.121869 -437.863952 -437.855430 -437.854486 -437.897187  30.839 -1611.687841 -1620.560818 -1629.450738 -1502.780516
66415    gdb_66416              CC12C(CC1=O)C2C=O       2.38521    1.302160    1.157640   3.3990   75.20 -0.2511 -0.0368  0.2143  1144.4951  0.133815 -421.830149 -421.821461 -421.820517 -421.863799  31.688 -1739.080325 -1748.738316 -1758.221232 -1624.056043
66416    gdb_66417              CC12C(CC1=O)N2C=O       3.28543    1.226670    1.021000   1.9536   72.45 -0.2454 -0.0345  0.2109  1153.1713  0.122066 -437.877911 -437.869374 -437.868429 -437.911360  30.831 -1620.447239 -1629.310803 -1638.200096 -1511.674201
66417    gdb_66418              CC12C(NC1=O)C2C=O       2.35080    1.354500    1.175640   3.3878   71.15 -0.2486 -0.0388  0.2098  1113.7953  0.122838 -437.888045 -437.879553 -437.878609 -437.921429  30.868 -1626.806415 -1635.698217 -1644.588137 -1517.992589
66418    gdb_66419              CC12C(OC1=N)C2C=O       2.43599    1.344290    1.161530   3.1565   72.19 -0.2511 -0.0350  0.2161  1119.4027  0.122348 -437.865424 -437.856936 -437.855992 -437.898842  30.844 -1612.611534 -1621.505846 -1630.395766 -1503.819043
66419    gdb_66420              CC12C(OC1=O)C2C=O       2.44090    1.351360    1.162670   4.0174   66.99 -0.2588 -0.0436  0.2152  1100.2726  0.110330 -457.767845 -457.759504 -457.758560 -457.801214  29.821 -1563.650772 -1571.748775 -1580.045699 -1461.565097
66420    gdb_66421              OC12C(CC1=O)C2C=O       2.42501    1.303860    1.166030   2.1769   68.46 -0.2534 -0.0400  0.2134  1101.4771  0.109935 -457.749683 -457.741244 -457.740300 -457.783062  30.634 -1552.253953 -1560.290461 -1568.587385 -1450.174554
66421    gdb_66422      OC12C(NC1=[NH2+])[C-]2C=O       2.54192    1.184350    1.088390   2.8194   71.12 -0.2332 -0.0743  0.1589  1172.8719  0.109494 -453.900640 -453.891162 -453.890218 -453.935982  33.676 -1486.105719 -1493.489618 -1501.786542 -1384.897930
66422    gdb_66423            CC12C3C1C1(C)C2C31C       2.72763    1.532760    1.235040   0.1018   87.61 -0.2105  0.0896  0.3001  1137.1120  0.180168 -349.865669 -349.856680 -349.855736 -349.898514  35.120 -2034.035911 -2047.060487 -2058.915387 -1892.276607
66423    gdb_66424            CC12C3C1C1(C)N2C31C       2.65374    1.626690    1.295390   1.5932   83.53 -0.2036  0.0795  0.2831  1091.8921  0.168506 -365.917672 -365.908812 -365.907867 -365.950411  34.355 -1918.064090 -1930.280435 -1941.541711 -1782.615645
66424    gdb_66425            CC12C3C1C1(O)C2C31C       2.82012    1.536360    1.250620   1.2882   80.08 -0.2124  0.0759  0.2882  1085.5444  0.156717 -385.787391 -385.778791 -385.777847 -385.819843  33.837 -1848.582528 -1860.073473 -1870.742381 -1719.691552
66425    gdb_66426            CC12C3C1C1(O)C2C31O       2.73437    1.582130    1.261710   2.2719   72.54 -0.2084  0.0529  0.2613  1038.2859  0.133179 -421.705718 -421.697481 -421.696537 -421.737814  32.584 -1660.998753 -1670.939750 -1680.422666 -1544.999322
66426    gdb_66427            CC12C3C4C3(O)C1C24C       2.74484    1.555160    1.243070   1.4135   79.79 -0.2127  0.0782  0.2909  1082.4272  0.156637 -385.786940 -385.778349 -385.777405 -385.819365  33.893 -1848.299522 -1859.796114 -1870.465022 -1719.391603
66427    gdb_66428            CC12C3C4C3(O)C1C24O       2.83775    1.558840    1.258740   1.2643   72.39 -0.2174  0.0715  0.2889  1031.1599  0.133171 -421.708972 -421.700766 -421.699822 -421.741005  32.621 -1663.040667 -1673.001117 -1682.484033 -1547.001703
66428    gdb_66429            CC12C3N1C1(C)C2C31C       2.73375    1.588730    1.259010   1.8260   83.56 -0.2020  0.0789  0.2809  1105.1236  0.168710 -365.914724 -365.905894 -365.904950 -365.947449  34.177 -1916.214193 -1928.449364 -1939.711268 -1780.756963
66429    gdb_66430            CC12C3N1C1(C)C2C31O       2.81655    1.595420    1.274500   2.5141   76.06 -0.2020  0.0661  0.2682  1053.3623  0.145147 -401.835280 -401.826814 -401.825870 -401.867660  32.923 -1730.029135 -1740.714986 -1750.790898 -1607.470353
66430    gdb_66431            OC12C3C1C1(O)C2C31O       2.84083    1.581260    1.280070   1.9395   65.08 -0.2126  0.0636  0.2763   980.8958  0.108759 -457.625041 -457.616748 -457.615804 -457.657811  31.905 -1474.039976 -1482.168100 -1490.465024 -1371.578424
66431    gdb_66432            CC12C3C1C1(C)C3C21C       2.50317    1.676790    1.332530   0.2960   87.03 -0.2071  0.0916  0.2987  1090.5147  0.180164 -349.865173 -349.856155 -349.855211 -349.898063  35.108 -2033.724666 -2046.731045 -2058.585945 -1891.993601
66432    gdb_66433            CC12C3C1C1(C)C3C21O       2.57606    1.675450    1.345600   1.4166   79.72 -0.2078  0.0683  0.2761  1047.2539  0.156767 -385.786598 -385.777942 -385.776998 -385.819176  33.763 -1848.084914 -1859.540718 -1870.209626 -1719.273004
66433    gdb_66434            CC12C3C1C1(C)N3C21C       2.59558    1.697270    1.334570   1.9050   82.98 -0.2009  0.0787  0.2796  1067.9824  0.168686 -365.914228 -365.905372 -365.904428 -365.946976  34.198 -1915.902949 -1928.121804 -1939.383708 -1780.460151
66434    gdb_66435            CC12C3C1C1(O)C3C21C       2.53485    1.700730    1.341910   1.5932   79.39 -0.2081  0.0709  0.2789  1040.5042  0.156719 -385.786445 -385.777810 -385.776866 -385.818969  33.809 -1847.988905 -1859.457887 -1870.126795 -1719.143109
66435    gdb_66436            CC12C3C1C1(O)C3C21O       2.60833    1.706880    1.361350   1.7034   72.03 -0.2131  0.0579  0.2710   994.6122  0.133192 -421.706769 -421.698455 -421.697511 -421.738998  32.570 -1661.658265 -1671.550944 -1681.033860 -1545.742292
66436    gdb_66437          CC12C3C4C(C)(N13)C24C       2.43750    1.741450    1.384770   1.8685   83.01 -0.2015  0.0776  0.2791  1057.9586  0.168667 -365.914353 -365.905487 -365.904543 -365.947132  34.190 -1915.981387 -1928.193967 -1939.455871 -1780.558043
66437    gdb_66438          CC12C3C4C(C)(N13)C24O       2.51357    1.741830    1.405660   2.4092   75.87 -0.2014  0.0645  0.2658  1011.8435  0.145189 -401.835101 -401.826593 -401.825649 -401.867573  32.876 -1729.916811 -1740.576307 -1750.652219 -1607.415759
66438    gdb_66439            CC12C3C4C(C14O)C23O       2.57398    1.720950    1.362020   1.1406   72.13 -0.2158  0.0669  0.2827   988.4613  0.133232 -421.708680 -421.700437 -421.699493 -421.740806  32.544 -1662.857434 -1672.794667 -1682.277583 -1546.876828
66439    gdb_66440            CC12C3C4C1C2(C)C34O       2.53546    1.694480    1.342110   1.5135   79.43 -0.2097  0.0725  0.2822  1041.1648  0.156702 -385.786412 -385.777776 -385.776832 -385.818926  33.838 -1847.968197 -1859.436551 -1870.105459 -1719.116126
66440    gdb_66441            CC12C3C4C1C2(O)C34O       2.62716    1.691560    1.359210   0.2479   72.13 -0.2126  0.0637  0.2762   995.4676  0.133403 -421.707882 -421.699680 -421.698736 -421.739958  32.417 -1662.356682 -1672.319643 -1681.802559 -1546.344701
66441    gdb_66442            CC12C3C4N1C2(C)C34O       2.62636    1.718860    1.343360   2.7204   75.45 -0.2016  0.0653  0.2669  1018.3898  0.145135 -401.834398 -401.825906 -401.824962 -401.866804  32.949 -1729.475672 -1740.145208 -1750.221120 -1606.933205
66442    gdb_66443            CC12C3N1C1C3(O)C21C       2.61951    1.720100    1.336810   2.9345   75.33 -0.1992  0.0603  0.2596  1019.7353  0.145222 -401.831386 -401.822885 -401.821941 -401.863861  32.797 -1727.585615 -1738.249503 -1748.325415 -1605.086446
66443    gdb_66444            CC12C3N1C1C3(O)C21O       2.70281    1.722120    1.362610   1.9327   68.14 -0.2029  0.0508  0.2537   972.9380  0.121753 -437.751315 -437.743167 -437.742223 -437.783478  31.474 -1541.007109 -1550.114775 -1559.004695 -1431.427095
66444    gdb_66445            CC12C3N4C1C2(C)C34C       2.58293    1.694530    1.326140   2.1153   82.91 -0.1992  0.0762  0.2754  1070.5285  0.168710 -365.911259 -365.902365 -365.901421 -365.944121  34.106 -1914.039874 -1926.234884 -1937.496788 -1778.668613
66445    gdb_66446            CC12C3N4C1C2(O)C34C       2.67605    1.695250    1.347190   1.1848   75.69 -0.2019  0.0638  0.2657  1023.6836  0.145384 -401.832069 -401.823596 -401.822652 -401.864519  32.696 -1728.014204 -1738.695662 -1748.771574 -1605.499347
66446    gdb_66447            OC12C3C1C1(O)C3C21O       2.59929    1.720550    1.364500   1.4580   64.59 -0.2117  0.0450  0.2567   950.7073  0.109761 -457.626350 -457.618474 -457.617530 -457.658104  31.235 -1474.861386 -1483.251181 -1491.548105 -1371.762284
66447    gdb_66448            CC12C3C1C1(C)C2CN31       3.12894    1.645220    1.497140   1.6470   82.11 -0.2095  0.0858  0.2952   997.4203  0.171207 -365.932762 -365.925064 -365.924120 -365.964273  31.385 -1927.533200 -1940.478711 -1951.740615 -1791.314174
66448    gdb_66449            CC12C3C1C1(C)C3CC21       2.95507    1.633450    1.478070   0.2019   86.10 -0.2283  0.1000  0.3284  1025.6605  0.182870 -349.897506 -349.889695 -349.888751 -349.929078  32.206 -2054.013915 -2067.777697 -2079.632597 -1911.455792
66449    gdb_66450            CC12C3C1C1(C)C3CN21       3.00809    1.685510    1.562300   1.3425   82.17 -0.2130  0.0922  0.3053   982.7056  0.171131 -365.935357 -365.927661 -365.926717 -365.966855  31.448 -1929.161586 -1942.108352 -1953.370256 -1792.934403
66450    gdb_66451            CC12C3C1C1(C)C3OC21       3.04193    1.652070    1.487200   1.7883   78.26 -0.2378  0.0858  0.3236   989.0476  0.158926 -385.819404 -385.811806 -385.810861 -385.850926  30.705 -1868.670974 -1880.790683 -1891.458963 -1739.196414
66451    gdb_66452            CC12C3C1C1(O)C3CC21       2.95874    1.670650    1.495290   1.1230   78.47 -0.2176  0.0700  0.2876   974.5926  0.159129 -385.820645 -385.813077 -385.812132 -385.852011  31.153 -1869.449712 -1881.588247 -1892.256527 -1739.877262
66452    gdb_66453            CC12C3C1C1(O)C3OC21       3.03895    1.692150    1.504610   0.5604   70.67 -0.2321  0.0688  0.3009   937.6957  0.135381 -421.742691 -421.735447 -421.734503 -421.773863  29.473 -1684.199643 -1694.763757 -1704.246673 -1567.620393
66453    gdb_66454              CC12C3C4C1CC2C34O       2.97802    1.662810    1.495230   1.1805   78.43 -0.2325  0.0774  0.3099   972.9245  0.159242 -385.818435 -385.810965 -385.810021 -385.849659  31.046 -1868.062918 -1880.262948 -1890.931856 -1738.401360
66454    gdb_66455              CC12C3C4C1OC2C34O       3.06204    1.684000    1.504960   0.9205   70.63 -0.2323  0.0767  0.3090   936.1413  0.135338 -421.739732 -421.732525 -421.731581 -421.770829  29.487 -1682.342844 -1692.930176 -1702.413092 -1565.716531
66455    gdb_66456            CC12C3C4CC1C4(C)N23       2.89317    1.714840    1.515290   1.6430   81.88 -0.2214  0.0907  0.3122   994.1266  0.171353 -365.948511 -365.940792 -365.939848 -365.980082  31.322 -1937.415840 -1950.348173 -1961.610077 -1801.234464
66456    gdb_66457              CC12C3C4N1CC2C34O       3.15333    1.674130    1.514830   1.0077   74.38 -0.2095  0.0703  0.2798   944.6259  0.147575 -401.852687 -401.845337 -401.844393 -401.883837  30.210 -1740.952184 -1752.338335 -1762.414247 -1617.621566
66457    gdb_66458            CC12C3C4OC1C4(C)N23       2.96217    1.735990    1.521520   0.2703   74.22 -0.2392  0.0668  0.3061   958.5170  0.147270 -401.867671 -401.860167 -401.859222 -401.899180  29.847 -1750.354779 -1761.644294 -1771.719578 -1627.249436
66458    gdb_66459              CC12C3N1C1CC2C31C       3.06453    1.649960    1.494330   1.8168   82.18 -0.2177  0.0885  0.3062  1000.9411  0.171131 -365.942248 -365.934520 -365.933576 -365.973803  31.409 -1933.485751 -1946.412436 -1957.674340 -1797.294335
66459    gdb_66460              CC12C3N1C1CC2C31O       3.06465    1.689350    1.512140   2.1782   74.67 -0.2112  0.0623  0.2735   949.5729  0.147406 -401.864745 -401.857257 -401.856313 -401.896107  30.331 -1748.518688 -1759.818243 -1769.894155 -1625.321101
66460    gdb_66461            OC12C3C1C1(O)C3CC21       2.98184    1.700550    1.512930   2.3220   70.95 -0.2272  0.0625  0.2897   922.5851  0.135480 -421.741274 -421.734056 -421.733112 -421.772275  29.991 -1683.310463 -1693.890892 -1703.373808 -1566.623909
66461    gdb_66462            OC12C3C1C1(O)C3NC21       3.01262    1.721420    1.517810   1.8850   67.18 -0.2228  0.0575  0.2803   901.9509  0.124318 -437.777402 -437.770386 -437.769442 -437.808262  29.111 -1557.376937 -1567.194942 -1576.084862 -1446.979278
66462    gdb_66463            OC12C3C1C1(O)C3OC21       3.06027    1.724900    1.522810   0.8695   63.19 -0.2411  0.0624  0.3035   885.4912  0.111728 -457.662711 -457.655853 -457.654909 -457.693463  28.274 -1497.678240 -1506.706840 -1515.003764 -1393.950375
66463    gdb_66464            CC12C3C1C1(C)CC2C31       3.32329    1.542850    1.420390   0.1387   85.97 -0.2307  0.0922  0.3229  1038.8923  0.182774 -349.896362 -349.888578 -349.887634 -349.927886  32.229 -2053.296044 -2067.076769 -2078.931669 -1910.707802
66464    gdb_66465            CC12C3C1C1(C)CC2N31       3.47543    1.566290    1.433280   1.8262   82.00 -0.2143  0.0849  0.2992  1012.7699  0.171203 -365.938016 -365.930326 -365.929382 -365.969516  31.377 -1930.830133 -1943.780664 -1955.042568 -1794.604204
66465    gdb_66466            CC12C3C1C1(C)CN2C31       3.43780    1.574910    1.453380   1.5911   81.96 -0.2126  0.0819  0.2944  1006.9502  0.171123 -365.931530 -365.923857 -365.922912 -365.963002  31.397 -1926.760109 -1939.721308 -1950.982584 -1790.516610
66466    gdb_66467            CC12C3C1C1(C)OC2C31       3.46329    1.558830    1.459400   1.5926   78.16 -0.2373  0.0883  0.3256   994.7833  0.158690 -385.821951 -385.814361 -385.813416 -385.853430  30.833 -1870.269239 -1882.393968 -1893.062249 -1740.767697
66467    gdb_66468            CC12C3C1C1(O)CC2C31       3.35011    1.565860    1.443150   1.2490   78.36 -0.2251  0.0771  0.3022   986.0129  0.159333 -385.821361 -385.813929 -385.812985 -385.852556  30.968 -1869.899009 -1882.122884 -1892.791792 -1740.219254
66468    gdb_66469            CC12C3C1C1(O)CN2C31       3.45732    1.600640    1.477460   0.5245   74.48 -0.2154  0.0678  0.2832   953.9069  0.147703 -401.856053 -401.848756 -401.847812 -401.887170  30.084 -1743.064380 -1754.483789 -1764.559701 -1619.713053
66469    gdb_66470            CC12C3C4C1CC4(C)N23       3.27990    1.611110    1.490960   1.5081   82.17 -0.2207  0.0828  0.3035   998.2954  0.171028 -365.943635 -365.935946 -365.935002 -365.975113  31.455 -1934.356106 -1947.307264 -1958.569168 -1798.116372
66470    gdb_66471              CC12C3N1C1C2CC31C       3.45008    1.559260    1.417100   1.7944   81.66 -0.2220  0.0799  0.3018  1018.9943  0.171276 -365.944042 -365.936348 -365.935404 -365.975565  31.315 -1934.611502 -1947.559523 -1958.821427 -1798.400006
66471    gdb_66472              CC12C3N1C1C2CC31O       3.48092    1.582090    1.439300   2.6469   74.16 -0.2225  0.0661  0.2887   966.3612  0.147765 -401.867845 -401.860510 -401.859565 -401.899020  30.070 -1750.463966 -1761.859529 -1771.934814 -1627.149035
66472    gdb_66473              CC12C3N1C1C2OC31C       3.61120    1.570800    1.452640   0.3192   74.09 -0.2395  0.0672  0.3067   976.0464  0.147120 -401.867320 -401.859844 -401.858900 -401.898759  29.905 -1750.134524 -1761.441608 -1771.517520 -1626.985255
66473    gdb_66474              CC12CC3C1C1C2C31O       3.36051    1.564900    1.441250   1.2995   78.33 -0.2287  0.0779  0.3065   985.0054  0.159379 -385.817950 -385.810589 -385.809645 -385.849034  30.913 -1867.758576 -1880.027004 -1890.695912 -1738.009167
66474    gdb_66475              CC12CC3N1C1C2C31O       3.51093    1.591390    1.455710   0.7883   74.45 -0.2163  0.0703  0.2867   958.1098  0.147836 -401.859237 -401.851991 -401.851047 -401.890272  30.000 -1745.062368 -1756.513780 -1766.589692 -1621.659586
66475    gdb_66476              CC12OC3C1C1C2C31O       3.53752    1.573590    1.470380   1.0449   70.47 -0.2320  0.0761  0.3081   943.0792  0.135120 -421.742337 -421.735147 -421.734202 -421.773381  29.599 -1683.977505 -1694.575504 -1704.057793 -1567.317934
66476    gdb_66477            OC12C3C1C1(O)CC2C31       3.41555    1.580400    1.453680   1.7467   70.80 -0.2304  0.0715  0.3019   934.7535  0.135755 -421.742423 -421.735361 -421.734417 -421.773231  29.762 -1684.031471 -1694.709791 -1704.192707 -1567.223808
66477    gdb_66478            CC12C3C1C1(C)CC3C21       2.86778    1.721230    1.369330   0.2850   86.16 -0.2265  0.0974  0.3239  1041.5953  0.182889 -349.897022 -349.889231 -349.888287 -349.928597  32.198 -2053.710200 -2067.486533 -2079.341433 -1911.153961
66478    gdb_66479            CC12C3C1C1(C)CC3N21       2.88996    1.810160    1.432570   1.5866   82.30 -0.2164  0.0952  0.3115   997.7298  0.171246 -365.941366 -365.933670 -365.932725 -365.972894  31.411 -1932.932288 -1945.879054 -1957.140330 -1796.723929
66479    gdb_66480            CC12C3C1C1(C)CN3C21       2.92384    1.742030    1.385980   1.7731   82.07 -0.2113  0.0831  0.2944  1017.7881  0.171342 -365.929748 -365.922076 -365.921132 -365.961282  31.295 -1925.641888 -1938.603714 -1949.865618 -1789.437295
66480    gdb_66481            CC12C3C1C1(C)OC3C21       3.11746    1.679020    1.385330   1.8468   78.12 -0.2383  0.0899  0.3283  1002.8135  0.158763 -385.822313 -385.814743 -385.813799 -385.853792  30.811 -1870.496397 -1882.633677 -1893.302585 -1740.994855
66481    gdb_66482            CC12C3C1C1(O)CC3C21       2.95360    1.727910    1.385210   1.1813   78.71 -0.2217  0.0774  0.2991   993.6083  0.159444 -385.821990 -385.814553 -385.813608 -385.853230  30.942 -1870.293712 -1882.514450 -1893.182730 -1740.642195
66482    gdb_66483            CC12C3C1C1(O)CN3C21       3.00927    1.749490    1.402380   0.7757   74.73 -0.2142  0.0682  0.2824   969.5870  0.147892 -401.854143 -401.846841 -401.845897 -401.885324  29.997 -1741.865838 -1753.282109 -1763.358021 -1618.554671
66483    gdb_66484          CC12C3C4CC(C)(C14)N23       2.85313    1.830710    1.420730   1.5753   82.30 -0.2190  0.0884  0.3075   999.5032  0.171140 -365.944341 -365.936648 -365.935704 -365.975858  31.425 -1934.799127 -1947.747775 -1959.009679 -1798.583866
66484    gdb_66485            CC12C3N1C1CC3(C)C21       3.00402    1.719100    1.390410   1.8209   82.27 -0.2184  0.0828  0.3013  1016.5216  0.171195 -365.941870 -365.934176 -365.933232 -365.973403  31.372 -1933.248552 -1946.196573 -1957.458477 -1797.043331
66485    gdb_66486            CC12C3N1C1CC3(O)C21       3.09232    1.728010    1.407110   2.2798   74.85 -0.2166  0.0679  0.2845   968.0840  0.147755 -401.865757 -401.858424 -401.857480 -401.896946  30.096 -1749.153727 -1760.550546 -1770.626458 -1625.847581
66486    gdb_66487            CC12CC3C4C1C4(O)C23       2.89837    1.750260    1.383880   1.1817   78.46 -0.2265  0.0790  0.3056   987.9646  0.159437 -385.818046 -385.810658 -385.809714 -385.849197  30.937 -1867.818817 -1880.070302 -1890.739210 -1738.111451
66487    gdb_66488            CC12CN3C4C1C4(O)C23       2.95879    1.771290    1.401370   0.4188   74.38 -0.2150  0.0723  0.2873   964.0943  0.147832 -401.850316 -401.843050 -401.842105 -401.881418  30.039 -1739.464361 -1750.903222 -1760.978507 -1616.103621
66488    gdb_66489            CC12OC3C4C1C4(O)C23       3.15447    1.705630    1.399800   1.6613   70.57 -0.2359  0.0712  0.3072   949.0167  0.135211 -421.741687 -421.734510 -421.733566 -421.772744  29.587 -1683.569624 -1694.175781 -1703.658697 -1566.918211
66489    gdb_66490            OC12C3C1C1(O)CC3C21       2.99057    1.754650    1.399780   2.4799   71.02 -0.2233  0.0740  0.2973   940.2567  0.135948 -421.742545 -421.735504 -421.734559 -421.773376  29.683 -1684.108027 -1694.799525 -1704.281814 -1567.314797
66490    gdb_66491            OC12C3C1C1(O)CN3C21       3.05092    1.776860    1.417930   1.0679   67.05 -0.2183  0.0651  0.2834   916.0915  0.124396 -437.774131 -437.767239 -437.766295 -437.804882  28.710 -1555.324355 -1565.220172 -1574.110092 -1444.858298
66491    gdb_66492             CC12C3C1C1=CC2C3C1       3.57033    1.786570    1.666290   1.3489   83.93 -0.1880 -0.0703  0.1177   901.8191  0.159997 -348.612144 -348.605353 -348.604408 -348.642645  29.151 -1875.289311 -1887.916047 -1898.584328 -1745.430089
66492    gdb_66493             CC12C3C1C1=CC2N3C1       3.63552    1.839960    1.691780   0.8411   80.08 -0.1926 -0.0872  0.1054   874.1059  0.148111 -364.643230 -364.636346 -364.635402 -364.673865  28.766 -1746.191885 -1757.871082 -1767.946994 -1622.794122
66493    gdb_66494             CC12C3C1C1=NC2C3O1       3.04347    1.739490    1.410010   3.3233   73.34 -0.2362 -0.0184  0.2179   940.3234  0.123315 -400.656523 -400.648990 -400.648045 -400.688433  28.945 -1618.200129 -1627.694340 -1636.583633 -1508.717379
66494    gdb_66495           CC12C3C4OC(=NC14)N23       3.68675    1.985540    1.701010   4.1588   67.33 -0.2177 -0.0692  0.1485   811.4940  0.110718 -416.633424 -416.626837 -416.625892 -416.663833  27.146 -1455.101127 -1464.299782 -1472.596078 -1351.053860
66495    gdb_66496             CC12C3N1C1CC3=CC21       2.94860    1.756250    1.401970   1.3652   80.32 -0.2317 -0.0071  0.2246   972.7343  0.147639 -364.735743 -364.728066 -364.727122 -364.767643  30.083 -1804.244625 -1815.426208 -1825.502120 -1681.640661
66496    gdb_66497             OC12C3C1C1=CC2C3C1       3.62264    1.812230    1.692700   0.6357   76.34 -0.1915 -0.0751  0.1164   849.6032  0.136427 -384.533482 -384.527042 -384.526098 -384.563604  27.988 -1689.594965 -1700.664224 -1710.147140 -1572.612855
66497    gdb_66498             OC12C3C1C1=CC2N3C1       3.68277    1.871850    1.718800   1.6432   72.57 -0.1958 -0.0930  0.1027   822.0189  0.124445 -400.563576 -400.557012 -400.556068 -400.593874  27.646 -1559.875050 -1569.977317 -1578.867237 -1449.380755
66498    gdb_66499             OC12C3C1C1=NC2C3O1       3.62173    1.950420    1.684310   2.6592   63.28 -0.2087 -0.0709  0.1377   790.1270  0.098599 -436.503053 -436.496631 -436.495687 -436.533187  27.174 -1385.563090 -1393.976731 -1401.680658 -1288.080822
66499    gdb_66500             CC12C3C1C1=CC3C2C1       3.32427    1.895920    1.699790   1.4394   83.85 -0.1882 -0.0696  0.1186   886.4405  0.159999 -348.612179 -348.605400 -348.604456 -348.642662  29.120 -1875.311274 -1887.945540 -1898.614448 -1745.440756
66500    gdb_66501             CC12C3C1C1=CC3N2C1       3.43854    1.958520    1.748900   0.7006   80.17 -0.1930 -0.0865  0.1065   853.1455  0.148080 -364.645205 -364.638367 -364.637423 -364.675755  28.759 -1747.431215 -1759.139278 -1769.215190 -1623.980114
66501    gdb_66502             CC12C3C1C1=NC3C2O1       2.64808    1.960380    1.642880   3.3684   72.56 -0.2381 -0.0177  0.2203   881.5749  0.123125 -400.649498 -400.642054 -400.641110 -400.680898  29.286 -1613.791878 -1623.341938 -1632.231858 -1503.989098
66502    gdb_66503           CC12C3C4N=C(OC14)N23       3.76410    1.969790    1.706340   4.3329   67.40 -0.2174 -0.0711  0.1463   810.6415  0.110773 -416.632426 -416.625846 -416.624902 -416.662827  27.112 -1454.474873 -1463.677920 -1471.974844 -1350.422586
66503    gdb_66504             CC12C3N1C1C=C3CC21       3.42096    1.918760    1.729880   2.2590   79.74 -0.2020 -0.0833  0.1188   862.5102  0.148324 -364.655532 -364.648866 -364.647921 -364.685972  28.232 -1753.911500 -1765.727495 -1775.802779 -1630.391374
66504    gdb_66505             OC12C3C1C1=CC3C2C1       3.36929    1.925440    1.727100   0.7913   76.23 -0.1917 -0.0743  0.1174   835.9422  0.136240 -384.533327 -384.526791 -384.525847 -384.563606  28.073 -1689.497701 -1700.506719 -1709.989635 -1572.614110
66505    gdb_66506             OC12C3C1C1=NC3C2O1       3.73938    1.920880    1.677660   3.0811   63.12 -0.2069 -0.0703  0.1366   791.6139  0.098595 -436.500513 -436.494081 -436.493137 -436.530668  27.154 -1383.969217 -1392.376583 -1400.080511 -1286.500127
66506    gdb_66507             CC12C3C1C1=CCC2C31       2.95564    1.905530    1.656590   1.4005   85.78 -0.1893 -0.0286  0.1607   911.4713  0.159630 -348.636765 -348.629769 -348.628825 -348.667531  29.540 -1890.739210 -1903.237307 -1913.906215 -1761.046278
66507    gdb_66508             CC12C3C1C1=CCN2C31       2.94684    2.034830    1.734100   1.1962   82.22 -0.1956 -0.0388  0.1568   869.4944  0.147611 -364.668457 -364.661455 -364.660510 -364.699235  29.106 -1762.022054 -1773.627206 -1783.702490 -1638.714026
66508    gdb_66509             CC12C3C4C1CN=C4N23       3.04048    1.989130    1.750480   3.8878   76.40 -0.2032 -0.0463  0.1569   855.1110  0.136169 -380.734271 -380.727532 -380.726588 -380.764895  27.838 -1654.716760 -1665.597766 -1675.080682 -1537.689469
66509    gdb_66510             CC12C3N1C1C2CC=C31       3.10391    1.900840    1.652650   2.1577   81.12 -0.2032 -0.0445  0.1587   892.6465  0.148101 -364.684252 -364.677374 -364.676430 -364.715002  28.525 -1771.933559 -1783.616521 -1793.692433 -1648.607960
66510    gdb_66511             NC12C3C1C1=NCC2N31       3.18608    1.514900    1.168200   4.1990   79.85 -0.2012 -0.0295  0.1717  1039.5728  0.124802 -396.819581 -396.812020 -396.811076 -396.851949  28.818 -1559.645382 -1569.121395 -1578.011315 -1450.089840
66511    gdb_66512             OC12C3C1C1=CCC2C31       3.04023    1.918060    1.672100   1.1007   78.53 -0.1878 -0.0298  0.1580   864.1392  0.136164 -384.559846 -384.553247 -384.552303 -384.590180  28.289 -1706.138613 -1717.108097 -1726.591013 -1589.289534
66512    gdb_66513             OC12C3C1C1=NCC2N31       3.24963    1.945610    1.705810   2.7804   70.16 -0.2156 -0.0323  0.1833   819.7394  0.113467 -416.672896 -416.666655 -416.665711 -416.703030  26.143 -1479.870162 -1489.285935 -1497.582859 -1375.650330
66513    gdb_66514             CC12C3C1C1=CCC3C21       4.15393    1.562600    1.433560   1.2650   86.17 -0.1911 -0.0293  0.1618   973.3486  0.159696 -348.637429 -348.630428 -348.629484 -348.668184  29.553 -1891.155876 -1903.650835 -1914.319743 -1761.456041
66514    gdb_66515             CC12C3C1C1=CCN3C21       4.21793    1.622460    1.470900   1.0190   82.41 -0.1987 -0.0406  0.1581   938.7163  0.147697 -364.667148 -364.660172 -364.659228 -364.697866  29.114 -1761.200645 -1772.822112 -1782.898024 -1637.854966
66515    gdb_66516           CC12C3C4CN=C(C14)N23       4.43228    1.605890    1.487280   4.0292   76.71 -0.2033 -0.0484  0.1549   919.3903  0.136202 -380.733682 -380.726953 -380.726009 -380.764262  27.851 -1654.347157 -1665.234438 -1674.717355 -1537.292256
66516    gdb_66517             CC12C3N1C1CC=C3C21       4.24495    1.613640    1.474120   0.8832   82.44 -0.2062 -0.0448  0.1614   938.8296  0.147811 -364.677975 -364.671004 -364.670060 -364.708718  28.954 -1767.994685 -1779.619289 -1789.695201 -1644.664693
66517    gdb_66518             OC12C3C1C1=CCC3C21       4.21751    1.585880    1.448530   0.3235   78.32 -0.1924 -0.0331  0.1593   918.2307  0.136114 -384.557517 -384.550861 -384.549917 -384.587900  28.416 -1704.677144 -1715.610861 -1725.093777 -1587.858814
66518    gdb_66519             OC12C3C1C1=CCN3C21       3.61277    1.258130    1.062640   2.6900   81.09 -0.2311 -0.0520  0.1791  1133.3046  0.123145 -400.684430 -400.676492 -400.675548 -400.716809  30.457 -1635.712023 -1644.952093 -1653.842013 -1526.523574
66519    gdb_66520             CC12C3C1C1C2C3C1=O       4.92517    1.315430    1.283960   3.4226   75.63 -0.2201 -0.0048  0.2152  1014.6996  0.136495 -384.636271 -384.629308 -384.628364 -384.667431  28.064 -1754.095988 -1764.837060 -1774.319976 -1637.765232
66520    gdb_66521             CC12C3C1C1N2C3C1=O       4.98103    1.356430    1.327710   3.5692   72.27 -0.2351 -0.0242  0.2109   978.7548  0.124703 -400.672474 -400.665609 -400.664664 -400.703566  27.264 -1628.209525 -1638.122912 -1647.012205 -1518.213472
66521    gdb_66522             CC12C3C1N1C2C3C1=O       5.05555    1.363320    1.330690   4.2017   71.51 -0.2389 -0.0106  0.2283   975.8582  0.124805 -400.676631 -400.669804 -400.668860 -400.707698  27.158 -1630.818080 -1640.755312 -1649.645232 -1520.806340
66522    gdb_66523           CC12C3C4C1C(N23)C4=O       5.06100    1.346720    1.314430   3.5897   72.09 -0.2316 -0.0210  0.2105   983.1150  0.124604 -400.676470 -400.669603 -400.668659 -400.707562  27.308 -1630.717051 -1640.629183 -1649.519103 -1520.720998
66523    gdb_66524             OC12C3C1C1C2C3C1=O       5.00969    1.332330    1.296390   3.1643   68.18 -0.2227 -0.0050  0.2177   957.2759  0.113008 -420.557536 -420.551001 -420.550057 -420.588224  26.790 -1568.355834 -1577.587746 -1585.884670 -1464.843832
66524    gdb_66525             OC12C3C1N1C2C3C1=O       5.14551    1.380820    1.343810   3.2013   64.05 -0.2401 -0.0118  0.2284   919.1690  0.101296 -436.597187 -436.590796 -436.589852 -436.627776  25.870 -1444.633022 -1453.066115 -1460.770043 -1347.436271
66525    gdb_66526             CC12C3C1C1C3C21C#C       2.87837    1.661380    1.250440   0.9071   84.33 -0.2117  0.0326  0.2443  1026.0063  0.133929 -347.418425 -347.410596 -347.409651 -347.450358  31.232 -1754.071515 -1764.269791 -1773.752080 -1638.481847
66526    gdb_66527             CC12C3C1C1C3C21C#N       2.88047    1.673610    1.257460   4.5305   78.10 -0.2412  0.0108  0.2520   999.6583  0.123860 -363.525631 -363.518200 -363.517256 -363.557394  28.946 -1672.740074 -1682.298918 -1691.188838 -1563.421103
66527    gdb_66528             CC12C3C1N1C3C21C#C       2.91783    1.688450    1.262240   2.2526   80.12 -0.2137  0.0159  0.2297  1003.4557  0.122379 -363.459101 -363.451422 -363.450478 -363.490962  30.170 -1630.991900 -1640.395122 -1649.285042 -1521.734425
66528    gdb_66529             CC12C3C1N1C3C21C#N       2.92045    1.699890    1.268800   5.0411   73.99 -0.2384 -0.0070  0.2314   977.9826  0.112138 -379.563524 -379.556213 -379.555269 -379.595221  28.020 -1547.914101 -1556.659066 -1564.955990 -1444.931089
66529    gdb_66530           CC12C3C4C(N13)C24C#C       2.97926    1.656670    1.255500   1.3263   80.40 -0.2107  0.0225  0.2332  1005.8968  0.122353 -363.463734 -363.456033 -363.455089 -363.495618  30.257 -1633.899149 -1643.288566 -1652.178486 -1524.656107
66530    gdb_66531           CC12C3C4C(N13)C24C#N       2.98124    1.668720    1.262570   3.3278   74.36 -0.2374 -0.0003  0.2371   979.6047  0.112226 -379.569462 -379.562161 -379.561217 -379.601155  28.007 -1551.640249 -1560.391490 -1568.688414 -1448.654727
66531    gdb_66532             NC12C3C1N1C3C21C#N       2.99417    1.683200    1.271930   6.1166   70.56 -0.2370 -0.0027  0.2343   956.5503  0.100697 -395.606334 -395.598945 -395.598001 -395.638087  28.350 -1426.173590 -1433.980429 -1441.684357 -1329.603092
66532    gdb_66533             OC12C3C1C1C3C21C#C       2.98001    1.652470    1.259930   1.3458   77.16 -0.2146  0.0293  0.2439   983.0118  0.110422 -383.339423 -383.332002 -383.331058 -383.370942  29.938 -1568.163816 -1576.840383 -1585.137307 -1465.429298
66533    gdb_66534             OC12C3C1C1C3C21C#N       2.98535    1.663860    1.267280   4.4037   71.03 -0.2438  0.0071  0.2509   956.5846  0.100410 -399.446140 -399.439153 -399.438209 -399.477453  27.573 -1486.525523 -1494.585248 -1502.289176 -1390.039112
66534    gdb_66535             OC12C3C1N1C3C21C#C       3.02970    1.676830    1.271740   1.2413   72.98 -0.2170  0.0119  0.2289   960.4145  0.098915 -399.379165 -399.371921 -399.370977 -399.410582  28.814 -1444.498108 -1452.396563 -1460.100491 -1348.076957
66535    gdb_66536             OC12C3C1N1C3C21C#N       3.03660    1.686960    1.278540   4.3336   66.95 -0.2421 -0.0114  0.2307   934.8963  0.088723 -415.483078 -415.476233 -415.475289 -415.514303  26.594 -1361.100279 -1368.359931 -1375.470863 -1270.936021
66536    gdb_66537             CC12C3C1C1C3C21C=O       3.06993    1.558030    1.220170   3.4391   78.07 -0.2319 -0.0219  0.2100  1034.3488  0.133973 -384.596994 -384.589137 -384.588192 -384.629354  29.975 -1729.449317 -1739.629396 -1749.111684 -1613.871572
66537    gdb_66538             CC12C3C1N1C3C21C=O       3.12170    1.576900    1.229890   4.5565   73.92 -0.2250 -0.0386  0.1864  1013.9169  0.122290 -400.634105 -400.626354 -400.625410 -400.666507  29.020 -1604.132632 -1613.490046 -1622.379966 -1494.958616
66538    gdb_66539           CC12C3C4C(N13)C24C=O       3.18386    1.556220    1.226730   2.5876   74.45 -0.2286 -0.0314  0.1972  1013.2784  0.122412 -400.641785 -400.634054 -400.633110 -400.674080  29.012 -1608.951901 -1618.321866 -1627.211786 -1499.710742
66539    gdb_66540             OC12C3C1C1C3C21C=O       3.12930    1.586930    1.240300   4.3561   70.88 -0.2221 -0.0216  0.2005   981.1471  0.109793 -420.514744 -420.506823 -420.505879 -420.547987  29.102 -1541.503469 -1549.865654 -1558.162578 -1439.594752
66540    gdb_66541             OC12C3C1N1C3C21C=O       3.24570    1.565630    1.237650   4.5184   66.55 -0.2250 -0.0420  0.1830   968.4461  0.098790 -436.553560 -436.546213 -436.545269 -436.585563  27.705 -1417.256687 -1425.089882 -1432.793810 -1320.947233
66541    gdb_66542             CC12C3C1C1C3C2C1=O       3.06349    1.739480    1.430150   3.1743   74.98 -0.2221 -0.0069  0.2152   944.2950  0.136421 -384.635117 -384.628188 -384.627244 -384.666264  28.077 -1753.371843 -1764.134249 -1773.617165 -1637.032929
66542    gdb_66543             CC12C3C1C1C3N2C1=O       2.96911    1.928830    1.519390   3.8110   70.94 -0.2392 -0.0121  0.2271   891.6219  0.124705 -400.678091 -400.671294 -400.670350 -400.709143  27.194 -1631.734243 -1641.690301 -1650.580221 -1521.713090
66543    gdb_66544           CC12C3C1N1C3C(=O)C21       3.08747    1.774170    1.450200   3.4247   71.44 -0.2372 -0.0271  0.2101   921.3568  0.124753 -400.668396 -400.661576 -400.660632 -400.699482  27.192 -1625.650543 -1635.592168 -1644.482088 -1515.650726
66544    gdb_66545             CC12C3C1N1C3C2C1=O       3.09295    1.820360    1.484900   4.0660   70.91 -0.2365 -0.0122  0.2243   906.8884  0.124807 -400.675488 -400.668694 -400.667749 -400.706555  27.118 -1630.100837 -1640.058777 -1648.948070 -1520.089097
66545    gdb_66546           CC12C3C4C(C1C4=O)N23       3.21564    1.720470    1.433150   1.2544   70.76 -0.2419 -0.0209  0.2210   925.8663  0.124862 -400.680994 -400.674173 -400.673229 -400.712145  27.110 -1633.555902 -1643.496899 -1652.386819 -1523.596872
66546    gdb_66547         CC12C3C4C(N13)C(=O)C24       3.09565    1.791340    1.466360   3.2466   71.46 -0.2334 -0.0234  0.2100   914.4056  0.124559 -400.675132 -400.668290 -400.667346 -400.706238  27.314 -1629.877444 -1639.805264 -1648.695184 -1519.890176
66547    gdb_66548             OC12C3C1C1C3C2C1=O       3.16803    1.740820    1.445030   2.1255   67.56 -0.2258 -0.0112  0.2146   895.6905  0.112845 -420.555913 -420.549374 -420.548430 -420.586652  26.831 -1567.337387 -1576.566789 -1584.863713 -1463.857388
66548    gdb_66549           OC12C3C1N1C3C(=O)C21       3.19203    1.777360    1.467130   2.6604   64.18 -0.2362 -0.0321  0.2041   872.3716  0.101200 -436.588783 -436.582374 -436.581429 -436.619441  25.891 -1439.359436 -1447.781235 -1455.484535 -1342.205983
66549    gdb_66550             OC12C3C1N1C3C2C1=O       3.19984    1.821940    1.502050   2.7367   63.47 -0.2341 -0.0162  0.2180   858.3481  0.101242 -436.595391 -436.589007 -436.588063 -436.626022  25.847 -1443.506016 -1451.943502 -1459.647430 -1346.335620
66550    gdb_66551             CC12C3C1C1C3C=CC21       3.00649    1.945900    1.634300   0.3750   81.96 -0.2294  0.0166  0.2460   907.5914  0.161481 -348.712016 -348.705358 -348.704414 -348.742520  28.526 -1937.959890 -1950.670085 -1961.338993 -1808.102550
66551    gdb_66552             CC12C3C1N1C3C=CC21       3.11713    1.956200    1.649680   1.9457   78.09 -0.2110  0.0060  0.2170   886.2637  0.149799 -364.746028 -364.739463 -364.738519 -364.776504  27.696 -1810.698555 -1822.577928 -1832.653840 -1687.201019
66552    gdb_66553           CC12C3C4C(C=CC14)N23       3.01976    2.015940    1.689720   1.5256   78.44 -0.2274  0.0024  0.2299   876.2580  0.149703 -364.755812 -364.749242 -364.748298 -364.786275  27.763 -1816.838103 -1828.714338 -1838.790250 -1693.332409
66553    gdb_66554             CC12C3C4C=CC1C4N23       3.15206    1.935660    1.632050   1.7445   77.61 -0.2366  0.0052  0.2418   889.4990  0.150031 -364.761335 -364.754797 -364.753853 -364.791802  27.551 -1820.303835 -1832.200151 -1842.276063 -1696.800651
66554    gdb_66555             OC12C3C1C1C3C=CC21       3.07411    1.966250    1.656950   1.1414   74.30 -0.2261  0.0117  0.2378   858.3658  0.137994 -384.633015 -384.626737 -384.625793 -384.663126  27.270 -1752.052819 -1763.223734 -1772.706650 -1635.063806
66555    gdb_66556             OC12C3C1N1C3C=CC21       3.18341    1.978360    1.673320   2.4687   70.61 -0.2105  0.0008  0.2113   836.9194  0.126306 -400.666579 -400.660405 -400.659460 -400.696645  26.411 -1624.510359 -1634.857355 -1643.746648 -1513.870483
66556    gdb_66557             OC12C3C1N1C=NC2C31       3.18973    2.071430    1.734270   1.0626   65.70 -0.2243 -0.0128  0.2114   800.5622  0.114725 -416.724638 -416.718631 -416.717687 -416.754603  25.336 -1512.338733 -1521.901343 -1530.198267 -1408.012852
66557    gdb_66558              CC12C3C1C1C3CC21C       2.26163    2.172750    1.568730   0.2404   85.32 -0.2301  0.0903  0.3204   974.8692  0.182758 -349.895984 -349.888186 -349.887242 -349.927513  32.237 -2053.058846 -2066.830786 -2078.685686 -1910.473741
66558    gdb_66559              CC12C3C1C1C3CC21O       2.33453    2.197390    1.594220   1.0670   78.04 -0.2234  0.0758  0.2991   926.3729  0.159402 -385.821583 -385.814126 -385.813182 -385.852800  30.951 -1870.038316 -1882.246503 -1892.915411 -1740.372366
66559    gdb_66560              CC12C3C1C1C3OC21C       2.34594    2.211500    1.586660   1.6383   77.52 -0.2370  0.0882  0.3252   933.5961  0.158707 -385.821587 -385.813999 -385.813055 -385.853053  30.824 -1870.040826 -1882.166810 -1892.835718 -1740.531126
66560    gdb_66561              CC12C3C1N1C3CC21C       2.33741    2.186510    1.592620   1.8487   81.40 -0.2141  0.0861  0.3002   949.7593  0.171302 -365.937651 -365.929984 -365.929039 -365.969106  31.327 -1930.601092 -1943.566055 -1954.827332 -1794.346925
66561    gdb_66562            CC12C3C1N1CC2(C)C31       2.30223    2.201080    1.578590   1.8993   81.28 -0.2094  0.0763  0.2858   952.6359  0.171283 -365.928637 -365.920977 -365.920033 -365.960101  31.282 -1924.944726 -1937.914082 -1949.175986 -1788.696207
66562    gdb_66563            CC12C3C1N1CC2(O)C31       2.38430    2.219150    1.605140   0.9557   74.14 -0.2119  0.0656  0.2776   904.0312  0.147849 -401.853818 -401.846481 -401.845536 -401.885008  29.997 -1741.661897 -1753.056206 -1763.131490 -1618.356379
66563    gdb_66564            CC12C3C4C(CC14C)N23       2.27150    2.229080    1.604090   1.8006   81.47 -0.2196  0.0797  0.2993   948.5560  0.171211 -365.940663 -365.933002 -365.932057 -365.972101  31.340 -1932.491149 -1945.459878 -1956.721154 -1796.226315
66564    gdb_66565            CC12C3C4C(CC14O)N23       2.33332    2.240380    1.630240   1.1772   74.07 -0.2232  0.0637  0.2869   902.1600  0.147426 -401.863972 -401.856472 -401.855528 -401.895346  30.300 -1748.033624 -1759.325648 -1769.401560 -1624.843567
66565    gdb_66566            CC12C3C4CC1(C)C4N23       2.31110    2.213160    1.566030   1.8317   81.03 -0.2215  0.0833  0.3048   954.2432  0.171360 -365.943653 -365.935973 -365.935029 -365.975147  31.275 -1934.367401 -1947.324207 -1958.586111 -1798.137707
66566    gdb_66567            CC12C3C4CC1(O)C4N23       2.38700    2.240360    1.591630   2.5332   73.88 -0.2211  0.0660  0.2871   905.6816  0.147826 -401.868238 -401.860866 -401.859922 -401.899463  30.054 -1750.710577 -1762.082923 -1772.158835 -1627.427021
66567    gdb_66568            CC12C3C4OC1(C)C4N23       2.40379    2.239740    1.582820   0.6231   73.46 -0.2393  0.0683  0.3076   913.9542  0.147131 -401.867053 -401.859577 -401.858633 -401.898486  29.899 -1749.966979 -1761.274063 -1771.349975 -1626.813945
66568    gdb_66569            CC12CC3C4C(C13)C24O       2.28694    2.217780    1.591220   1.1630   77.92 -0.2329  0.0717  0.3046   927.4756  0.159232 -385.817374 -385.809913 -385.808969 -385.848574  31.025 -1867.397131 -1879.602808 -1890.271716 -1737.720513
66569    gdb_66570            CC12CC3C4C(N13)C24O       2.36047    2.233160    1.614110   2.4169   74.14 -0.2133  0.0666  0.2799   902.7660  0.147671 -401.858593 -401.851241 -401.850297 -401.889762  30.130 -1744.658253 -1756.043148 -1766.119060 -1621.339556
66570    gdb_66571            CC12CN3C4C(C13)C24O       2.32846    2.247440    1.600570   1.3402   73.82 -0.2099  0.0649  0.2748   905.3097  0.147637 -401.849036 -401.841677 -401.840733 -401.880228  30.119 -1738.661149 -1750.041652 -1760.117564 -1615.356886
66571    gdb_66572            CC12OC3C4C(C13)C24O       2.38186    2.246500    1.609800   0.5986   70.15 -0.2315  0.0710  0.3025   886.4048  0.135175 -421.742398 -421.735178 -421.734234 -421.773493  29.573 -1684.015783 -1694.594957 -1704.077873 -1567.388215
66572    gdb_66573              OC12C3C1C1C3CC21O       2.34793    2.254090    1.627520   1.8972   70.51 -0.2225  0.0662  0.2886   877.5332  0.135959 -421.743231 -421.736150 -421.735206 -421.774076  29.656 -1684.538498 -1695.204896 -1704.687812 -1567.754053
66573    gdb_66574            OC12C3C1N1CC2(O)C31       2.39922    2.276620    1.639340   2.1165   66.65 -0.2127  0.0567  0.2694   855.1073  0.124412 -437.774728 -437.767793 -437.766849 -437.805505  28.679 -1555.698977 -1565.567812 -1574.457732 -1445.249236
66574    gdb_66575             CC12C3C1C1C3CC=C21       3.25707    1.841220    1.532090   1.1481   85.63 -0.1912 -0.0298  0.1614   933.7785  0.159792 -348.637208 -348.630265 -348.629320 -348.667900  29.487 -1891.017197 -1903.548552 -1914.216832 -1761.277828
66575    gdb_66576             CC12C3C1N1CC=C2C31       3.30979    1.900710    1.575810   1.1957   82.05 -0.1987 -0.0410  0.1577   900.3069  0.147752 -364.666867 -364.659935 -364.658991 -364.697555  29.001 -1761.024315 -1772.673392 -1782.749304 -1637.659811
66576    gdb_66577           CC12C3C4C(CC=C14)N23       3.25786    1.917320    1.589850   0.6165   81.94 -0.2060 -0.0446  0.1614   898.8274  0.147864 -364.677553 -364.670620 -364.669676 -364.708266  28.901 -1767.729876 -1779.378326 -1789.454238 -1644.381059
66577    gdb_66578             CC12C3C4CC=C1C4N23       3.42154    1.834670    1.539090   1.9497   81.11 -0.2052 -0.0452  0.1600   913.8575  0.148257 -364.684996 -364.678158 -364.677214 -364.715686  28.476 -1772.400426 -1784.108488 -1794.184400 -1649.037176
66578    gdb_66579             OC12C3C1C1C3CC=C21       3.34808    1.850780    1.543800   1.6326   78.46 -0.1959 -0.0348  0.1611   885.1449  0.136216 -384.559851 -384.553284 -384.552340 -384.590170  28.219 -1706.141750 -1717.131315 -1726.614231 -1589.283259
66579    gdb_66580             OC12C3C1N1C3CN=C21       3.50787    1.928250    1.587690   2.8368   69.98 -0.2248 -0.0433  0.1815   835.3978  0.113524 -416.670220 -416.664011 -416.663067 -416.700336  26.049 -1478.190948 -1487.626801 -1495.923725 -1373.959821
66580    gdb_66581             OC12C3C1N1CC=C2C31       3.40721    1.910830    1.583720   1.3908   75.26 -0.1976 -0.0438  0.1538   852.7011  0.124192 -400.589718 -400.583137 -400.582193 -400.620059  27.783 -1576.279390 -1586.370990 -1595.260910 -1465.812078
66581    gdb_66582              CC12C3C1C1C3CCC21       2.83902    1.847780    1.556090   0.1424   84.41 -0.2297  0.0951  0.3248   970.0775  0.185254 -349.927007 -349.919853 -349.918909 -349.958117  30.077 -2072.526058 -2086.702113 -2098.557013 -1929.678026
66582    gdb_66583              CC12C3C1C1C3COC21       2.92803    1.906740    1.598860   1.5435   77.28 -0.2309  0.1018  0.3328   920.0155  0.161410 -385.849386 -385.842532 -385.841588 -385.880252  28.441 -1887.484949 -1900.071524 -1910.740432 -1757.598743
66583    gdb_66584              CC12C3C1C1C3OCC21       2.98756    1.870710    1.586110   1.7150   77.08 -0.2331  0.0959  0.3291   921.7762  0.161408 -385.849224 -385.842397 -385.841453 -385.880052  28.427 -1887.383292 -1899.986810 -1910.655718 -1757.473241
66584    gdb_66585              CC12C3C1N1C3CCC21       2.94605    1.853910    1.567780   1.7947   80.57 -0.2150  0.0871  0.3020   948.9262  0.173644 -365.962271 -365.955204 -365.954260 -365.993375  29.245 -1946.050364 -1959.391832 -1970.653736 -1809.575941
66585    gdb_66586            CC12C3C4C(CCC14)N23       2.83467    1.919760    1.620330   1.5925   80.71 -0.2251  0.0908  0.3159   935.1301  0.173560 -365.971050 -365.964011 -365.963067 -366.002081  29.247 -1951.559265 -1964.918304 -1976.180208 -1815.039035
66586    gdb_66587            CC12C3C4C(COC14)N23       2.92770    1.980340    1.661260   1.4455   73.60 -0.2332  0.0857  0.3189   886.3598  0.149653 -401.892138 -401.885401 -401.884457 -401.922930  27.602 -1765.708042 -1777.478856 -1787.554768 -1642.152775
66587    gdb_66588              CC12C3C4CCC1C4N23       2.95965    1.842530    1.556400   1.9053   80.26 -0.2342  0.0802  0.3144   951.2472  0.173867 -365.977081 -365.970036 -365.969091 -366.008183  29.102 -1955.343772 -1968.699046 -1979.960322 -1818.868094
66588    gdb_66589              CC12C3C4COC1C4N23       3.05572    1.896920    1.597330   1.1050   73.27 -0.2457  0.0775  0.3233   902.0857  0.149910 -401.897441 -401.890697 -401.889752 -401.928283  27.498 -1769.035722 -1780.802144 -1790.877428 -1645.511831
66589    gdb_66590              CC12C3C4OCC1C4N23       3.11812    1.863760    1.586940   1.3995   73.08 -0.2477  0.0754  0.3230   903.1758  0.149926 -401.897358 -401.890649 -401.889705 -401.928148  27.470 -1768.983639 -1780.772023 -1790.847935 -1645.427117
66590    gdb_66591              OC12C3C1C1C3CCC21       2.90075    1.864060    1.574170   1.3003   76.74 -0.2316  0.0717  0.3033   920.9278  0.161677 -385.848287 -385.841452 -385.840508 -385.879085  28.912 -1886.795316 -1899.393814 -1910.062722 -1756.866440
66591    gdb_66592              OC12C3C1C1C3COC21       3.00085    1.921000    1.616120   1.5637   69.60 -0.2274  0.0779  0.3053   871.4280  0.137836 -421.770153 -421.763657 -421.762712 -421.800644  27.238 -1701.432295 -1712.465786 -1721.948074 -1584.425712
66592    gdb_66593              OC12C3C1C1C3OCC21       3.05142    1.888360    1.606790   0.3574   69.54 -0.2370  0.0675  0.3045   872.3820  0.137808 -421.770225 -421.763734 -421.762789 -421.800719  27.244 -1701.477476 -1712.514104 -1721.996393 -1584.472775
66593    gdb_66594              OC12C3C1N1C3CCC21       3.00465    1.872610    1.587360   2.4287   73.06 -0.2145  0.0667  0.2812   899.4271  0.150097 -401.882942 -401.876229 -401.875285 -401.913691  28.022 -1759.937469 -1771.723343 -1781.799255 -1636.355219
66594    gdb_66595              OC12C3C1N1CCC2C31       2.97744    1.913430    1.610500   1.4128   72.92 -0.2059  0.0652  0.2710   889.6035  0.149967 -401.881704 -401.875015 -401.874071 -401.912377  28.052 -1759.160613 -1770.961547 -1781.037459 -1635.530672
66595    gdb_66596             CC12C3C1C1C=C2CC31       2.96929    1.977690    1.842280   1.2093   84.06 -0.1897 -0.0704  0.1193   873.3880  0.159875 -348.611548 -348.604769 -348.603825 -348.642018  29.189 -1874.915316 -1887.549582 -1898.218490 -1745.036641
66596    gdb_66597             CC12C3C1C1N=C2OC31       3.05565    1.761560    1.493040   3.2098   73.50 -0.2295 -0.0158  0.2137   921.6106  0.123260 -400.651939 -400.644374 -400.643430 -400.683637  29.114 -1615.323628 -1624.797759 -1633.687679 -1505.707846
66597    gdb_66598             CC12C3C1N1CC2=CC31       3.04356    1.984030    1.892280   0.8691   80.25 -0.1931 -0.0867  0.1064   848.6169  0.147999 -364.642535 -364.635645 -364.634701 -364.673175  28.812 -1745.755766 -1757.431198 -1767.507110 -1622.361141
66598    gdb_66599             CC12C3C4C=C1CC4N23       3.04048    2.032540    1.877120   1.5639   80.70 -0.2011 -0.0789  0.1222   845.7508  0.148271 -364.658406 -364.651760 -364.650816 -364.688797  28.276 -1755.714961 -1767.543506 -1777.619418 -1632.164087
66599    gdb_66600             CC12C3C4CC1=CC4N23       3.03914    2.009500    1.876390   2.0585   80.04 -0.2035 -0.0840  0.1195   849.1182  0.148180 -364.655087 -364.648433 -364.647489 -364.685483  28.313 -1753.632259 -1765.455783 -1775.531695 -1630.084522
66600    gdb_66601             OC12C3C1C1C=C2CC31       3.00704    2.020440    1.877500   1.7040   76.72 -0.1967 -0.0752  0.1215   822.7905  0.136335 -384.533214 -384.526788 -384.525844 -384.563307  27.995 -1689.426793 -1700.504837 -1709.987753 -1572.426485
66601    gdb_66602             OC12C3C1C1N=C2NC31       3.01582    1.992890    1.959110   3.1397   67.17 -0.1913 -0.0775  0.1138   787.1401  0.111621 -416.614885 -416.608281 -416.607337 -416.645319  27.483 -1443.467738 -1452.655725 -1460.952649 -1339.436158
66602    gdb_66603             OC12C3C1C1N=C2OC31       3.26539    2.113380    1.769090   3.8400   63.57 -0.2130 -0.0355  0.1775   775.9209  0.100823 -436.548703 -436.542674 -436.541730 -436.578644  25.397 -1414.208876 -1422.869127 -1430.573055 -1316.605498
66603    gdb_66604             OC12C3C1N1CC2=CC31       3.04627    2.191660    1.873690   2.0394   78.52 -0.1941 -0.0356  0.1585   787.6102  0.124470 -400.597062 -400.590637 -400.589693 -400.627159  27.514 -1580.887816 -1591.077307 -1599.967227 -1470.267392
66604    gdb_66605             CC12C3C1C1C=CC3C21       4.12907    1.578880    1.457110   0.4948   82.58 -0.2296  0.0188  0.2484   962.0183  0.161623 -348.712502 -348.705823 -348.704879 -348.743051  28.462 -1938.264859 -1950.961877 -1961.630785 -1808.435757
66605    gdb_66606             CC12C3C1C1C=CC3N21       4.17916    1.639160    1.518250   1.6998   78.84 -0.2125  0.0087  0.2212   924.1626  0.149812 -364.749170 -364.742575 -364.741631 -364.779677  27.711 -1812.670188 -1824.530736 -1834.606648 -1689.192105
66606    gdb_66607           CC12C3C4C=CC(C14)N23       4.24313    1.618110    1.495030   1.6043   78.99 -0.2261  0.0046  0.2307   930.9640  0.149770 -364.756533 -364.749929 -364.748985 -364.787040  27.756 -1817.290537 -1829.145437 -1839.221349 -1693.812453
66607    gdb_66608             OC12C3C1C1C=CC3C21       4.19164    1.601200    1.472110   1.2196   74.67 -0.2275  0.0166  0.2441   907.4554  0.138066 -384.631536 -384.625231 -384.624287 -384.661683  27.269 -1751.124733 -1762.278705 -1771.761621 -1634.158310
66608    gdb_66609             OC12C3C1N1C=NC3C21       4.40532    1.668730    1.544350   2.0260   66.21 -0.2331 -0.0082  0.2249   846.8682  0.114834 -416.724396 -416.718394 -416.717450 -416.754362  25.294 -1512.186876 -1521.752623 -1530.049547 -1407.861622
66609    gdb_66610              CC12C3C1C1CC2CC31       2.77344    1.898990    1.810570   0.1105   84.11 -0.2463  0.1026  0.3489   920.1405  0.186144 -349.947121 -349.940475 -349.939530 -349.977564  29.175 -2085.147774 -2099.642604 -2111.496876 -1941.881194
66610    gdb_66611              CC12C3C1C1OC2CC31       2.87825    1.931680    1.842050   1.5551   76.49 -0.2440  0.1000  0.3440   878.4363  0.162261 -385.872434 -385.866019 -385.865075 -385.902775  27.660 -1901.947776 -1914.809828 -1925.478736 -1771.732128
66611    gdb_66612              CC12C3C1C1OC2OC31       2.97274    1.974480    1.884540   2.2371   68.68 -0.2625  0.0935  0.3560   836.0068  0.138303 -421.800032 -421.793853 -421.792909 -421.830285  26.082 -1720.181637 -1731.414048 -1740.896964 -1603.025706
66612    gdb_66613              CC12C3C4CC1CC4N23       2.83230    1.937710    1.846460   1.6791   80.09 -0.2219  0.0996  0.3215   893.8919  0.174618 -365.993738 -365.987204 -365.986260 -366.024127  28.287 -1965.796189 -1979.472120 -1990.734024 -1828.873098
66613    gdb_66614              CC12C3C4OC1CC4N23       2.93832    1.970100    1.878930   0.3701   72.59 -0.2355  0.0877  0.3232   852.5053  0.150546 -401.916838 -401.910524 -401.909580 -401.947129  26.842 -1781.207514 -1793.243764 -1803.319676 -1657.337865
66614    gdb_66615              OC12C3C1C1CC2CC31       2.80919    1.927000    1.842400   1.2971   76.55 -0.2383  0.0787  0.3170   870.9282  0.162558 -385.867086 -385.860804 -385.859859 -385.897150  27.992 -1898.591858 -1911.537369 -1922.205649 -1768.202390
66615    gdb_66616              OC12C3C1C1OC2CC31       2.91978    1.958810    1.873390   2.4285   68.95 -0.2398  0.0683  0.3081   829.7207  0.138569 -421.790802 -421.784740 -421.783796 -421.820768  26.515 -1714.389729 -1725.695558 -1735.178474 -1597.053703
66616    gdb_66617              OC12C3C1C1OC2OC31       3.01715    2.002980    1.918290   2.1488   61.21 -0.2549  0.0625  0.3174   787.4214  0.114669 -457.717695 -457.711910 -457.710966 -457.747517  24.873 -1532.181195 -1541.883112 -1550.180036 -1427.869747
66617    gdb_66618              OC12C3C1N1CC2CC31       2.90857    1.956590    1.869070   2.3212   72.82 -0.2207  0.0725  0.2931   844.4004  0.150980 -401.900960 -401.894820 -401.893876 -401.930943  27.056 -1771.243926 -1783.389363 -1793.465275 -1647.181005
66618    gdb_66619              CC12C3C1C1CC3C21C       2.60761    1.906460    1.453580   0.3853   85.97 -0.2241  0.0940  0.3181  1006.9358  0.182923 -349.897897 -349.890030 -349.889086 -349.929573  32.206 -2054.259271 -2067.987912 -2079.842812 -1911.766409
66619    gdb_66620              CC12C3C1C1CC3C21O       2.68857    1.909460    1.473060   1.3856   78.63 -0.2245  0.0710  0.2955   962.1744  0.159455 -385.822208 -385.814634 -385.813690 -385.853646  30.973 -1870.430509 -1882.565278 -1893.234186 -1740.903239
66620    gdb_66621              CC12C3C1C1OC3C21C       2.65689    1.938220    1.455970   2.0417   77.87 -0.2388  0.0831  0.3219   968.3529  0.158998 -385.819588 -385.811981 -385.811037 -385.851138  30.676 -1868.786435 -1880.900497 -1891.569405 -1739.329446
66621    gdb_66622              CC12C3C1C1OC3C21O       2.73637    1.944600    1.475990   2.7600   70.60 -0.2357  0.0590  0.2947   923.3970  0.135401 -421.742060 -421.734724 -421.733779 -421.773397  29.480 -1683.803685 -1694.310068 -1703.792357 -1567.327974
66622    gdb_66623              CC12C3C1N1CC3C21C       2.67388    1.952560    1.491610   1.5752   81.98 -0.2112  0.0904  0.3016   974.9287  0.171260 -365.933400 -365.925660 -365.924716 -365.964993  31.396 -1927.933551 -1940.852707 -1952.114611 -1791.765981
66623    gdb_66624            CC12C3C4CC(N13)C24C       2.62044    1.962200    1.473800   1.8858   82.06 -0.2158  0.0895  0.3052   981.7151  0.171266 -365.942815 -365.935060 -365.934116 -365.974429  31.366 -1933.841548 -1946.751291 -1958.013195 -1797.687156
66624    gdb_66625            CC12C3C4CC(N13)C24O       2.70774    1.974850    1.498760   2.0346   74.88 -0.2087  0.0620  0.2707   934.2060  0.147491 -401.865683 -401.858114 -401.857170 -401.897197  30.310 -1749.107291 -1760.356018 -1770.431930 -1626.005086
66625    gdb_66626              CC12C3CC1C1C3C21O       2.62468    1.937160    1.473160   1.3133   78.35 -0.2257  0.0721  0.2978   956.9790  0.159482 -385.819090 -385.811599 -385.810655 -385.850388  30.948 -1868.473936 -1880.660788 -1891.329696 -1738.858814
66626    gdb_66627              CC12C3CN1C1C3C21O       2.69259    1.985170    1.512690   2.6549   74.44 -0.2124  0.0666  0.2789   925.1733  0.147826 -401.853818 -401.846466 -401.845522 -401.885015  30.123 -1741.661897 -1753.046793 -1763.122705 -1618.360771
66627    gdb_66628              CC12C3OC1C1C3C21O       2.67461    1.971150    1.475900   2.0317   70.44 -0.2361  0.0654  0.3015   918.5052  0.135447 -421.739138 -421.731887 -421.730943 -421.770329  29.463 -1681.970104 -1692.529825 -1702.012741 -1565.402777
66628    gdb_66629              OC12C3C1C1CC3C21O       2.70735    1.936430    1.490520   0.3120   70.88 -0.2227  0.0620  0.2847   912.7138  0.136073 -421.742905 -421.735753 -421.734809 -421.773896  29.659 -1684.333930 -1694.955775 -1704.438691 -1567.641101
66629    gdb_66630              OC12C3C1C1NC3C21O       2.74681    1.971900    1.501500   1.5002   67.10 -0.2226  0.0640  0.2866   887.4345  0.124750 -437.784539 -437.777537 -437.776593 -437.815421  28.885 -1561.855468 -1571.682259 -1580.572179 -1451.471615
66630    gdb_66631              OC12C3C1C1OC3C21O       2.75409    1.977040    1.495310   2.1047   63.03 -0.2293  0.0519  0.2812   873.5829  0.111849 -457.661266 -457.654305 -457.653361 -457.692215  28.251 -1496.771490 -1505.735456 -1514.032380 -1393.167244
66631    gdb_66632              CC12C3C1C1CC2C3O1       3.33620    1.806750    1.652580   1.7289   76.54 -0.2447  0.0959  0.3407   902.5670  0.162242 -385.873884 -385.867446 -385.866502 -385.904268  27.701 -1902.857664 -1915.705283 -1926.374191 -1772.668999
66632    gdb_66633              CC12C3C1C1CC3C2C1       3.20184    1.781130    1.634730   0.2039   84.35 -0.2435  0.0990  0.3425   945.2258  0.186214 -349.948816 -349.942138 -349.941194 -349.979326  29.181 -2086.211401 -2100.686151 -2112.541051 -1942.986865
66633    gdb_66634              CC12C3C1C1CC3C2O1       3.33622    1.816840    1.660570   1.5234   76.86 -0.2426  0.0974  0.3400   903.5361  0.162297 -385.874326 -385.867877 -385.866932 -385.904734  27.676 -1903.135023 -1915.975740 -1926.644020 -1772.961419
66634    gdb_66635              CC12C3C1C1OC3C2O1       3.47863    1.846420    1.678020   2.3667   68.85 -0.2622  0.0905  0.3527   861.5529  0.138358 -421.801537 -421.795351 -421.794407 -421.831812  26.083 -1721.126038 -1732.354056 -1741.836972 -1603.983913
66635    gdb_66636            CC12C3C4CC(C1C4)N23       3.28178    1.810140    1.664810   1.7087   80.30 -0.2206  0.0967  0.3173   919.6596  0.174612 -365.995307 -365.988719 -365.987775 -366.025796  28.332 -1966.780751 -1980.422797 -1991.684701 -1829.920410
66636    gdb_66637            CC12C3C4CC(C1O4)N23       3.42040    1.843800    1.688840   0.2457   72.93 -0.2340  0.0915  0.3255   878.8089  0.150577 -401.918473 -401.912105 -401.911161 -401.948871  26.861 -1782.233492 -1794.235856 -1804.311768 -1658.430986
66637    gdb_66638            CC12C3C4CC(CC14)N23       3.25824    1.841830    1.683340   1.5229   80.75 -0.2319  0.0994  0.3313   912.9197  0.174389 -365.992966 -365.986379 -365.985435 -366.023433  28.401 -1965.311752 -1978.954426 -1990.216330 -1828.437607
66638    gdb_66639              OC12C3C1C1CC2C3O1       3.38394    1.831960    1.674720   1.7706   68.97 -0.2447  0.0690  0.3137   851.4536  0.138540 -421.794545 -421.788426 -421.787482 -421.824598  26.591 -1716.738495 -1728.008556 -1737.491472 -1599.457063
66639    gdb_66640              OC12C3C1C1CC3C2C1       3.24424    1.806450    1.656250   1.2696   76.63 -0.2359  0.0746  0.3105   893.8884  0.162618 -385.870455 -385.864105 -385.863161 -385.900624  28.042 -1900.705936 -1913.608776 -1924.277684 -1770.382357
66640    gdb_66641              OC12C3C1C1CC3C2O1       3.38225    1.844040    1.683160   0.9353   69.14 -0.2359  0.0784  0.3143   852.0379  0.138706 -421.795561 -421.789471 -421.788527 -421.825581  26.499 -1717.376044 -1728.664303 -1738.147219 -1600.073904
66641    gdb_66642              OC12C3C1C1OC3C2O1       3.53102    1.873550    1.701640   1.4756   61.31 -0.2527  0.0706  0.3233   810.2157  0.114682 -457.722052 -457.716217 -457.715273 -457.751949  24.923 -1534.915252 -1544.585793 -1552.882717 -1430.650867
66642    gdb_66643              OC12C3C1N1CC3CC21       3.31780    1.852360    1.702490   0.1794   73.05 -0.2220  0.0753  0.2973   863.7765  0.151107 -401.904897 -401.898743 -401.897799 -401.934921  27.024 -1773.714429 -1785.851081 -1795.926993 -1649.677235
66643    gdb_66644              CC12C3C1C1CCC3C21       3.84039    1.507530    1.380590   0.2546   85.10 -0.2253  0.0959  0.3212  1031.8996  0.185490 -349.927406 -349.920238 -349.919293 -349.958553  29.971 -2072.776434 -2086.943704 -2098.797977 -1929.951620
66644    gdb_66645              CC12C3C1C1CCC3N21       3.88439    1.562410    1.436210   1.5416   81.34 -0.2163  0.0883  0.3046   993.1653  0.173753 -365.965293 -365.958199 -365.957254 -365.996429  29.226 -1947.946696 -1961.271222 -1972.532498 -1811.492354
66645    gdb_66646              CC12C3C1C1OCC3C21       4.03234    1.530790    1.415530   1.8199   77.67 -0.2295  0.0991  0.3286   979.4213  0.161585 -385.849439 -385.842583 -385.841639 -385.880323  28.353 -1887.518207 -1900.103527 -1910.772435 -1757.643296
66646    gdb_66647            CC12C3C4CCC(C14)N23       3.94549    1.547940    1.418600   1.6448   81.36 -0.2238  0.0897  0.3135   998.0801  0.173702 -365.971847 -365.964783 -365.963839 -366.002913  29.201 -1952.059390 -1965.402741 -1976.664645 -1815.561122
66647    gdb_66648            CC12C3C4OCC(C14)N23       4.14995    1.569330    1.453000   1.8519   73.95 -0.2325  0.0863  0.3188   946.9176  0.149792 -401.892412 -401.885671 -401.884727 -401.923209  27.548 -1765.879979 -1777.648283 -1787.724195 -1642.327850
66648    gdb_66649              OC12C3C1C1CCC3C21       3.89571    1.526320    1.392290   1.2890   77.15 -0.2250  0.0785  0.3035   976.6312  0.162005 -385.846560 -385.839786 -385.838842 -385.877286  28.735 -1885.711608 -1898.348384 -1909.017292 -1755.737552
66649    gdb_66650              OC12C3C1C1OCC3C21       4.09510    1.549870    1.427570   1.0245   69.84 -0.2297  0.0730  0.3027   924.6148  0.138002 -421.767599 -421.761115 -421.760171 -421.798088  27.164 -1699.829637 -1710.870658 -1720.353574 -1582.821799
66650    gdb_66651              OC12C3C1N1CCC3C21       3.99103    1.576150    1.432430   0.4525   73.47 -0.2116  0.0754  0.2870   941.7653  0.150306 -401.881164 -401.874562 -401.873618 -401.911730  27.864 -1758.821758 -1770.677286 -1780.753198 -1635.124674
66651    gdb_66652           CC12C3C4C(C13)N4C2=O       2.76579    2.197050    1.489990   4.2168   70.27 -0.2371 -0.0135  0.2237   880.7838  0.124912 -400.711785 -400.704925 -400.703981 -400.742860  27.392 -1652.877531 -1662.794056 -1671.683976 -1542.870811
66652    gdb_66653           CC12C3C4C(C4C1=O)C23       2.74080    2.122260    1.450830   3.2270   74.24 -0.2180 -0.0092  0.2087   910.8212  0.136766 -384.667014 -384.660026 -384.659082 -384.698142  28.306 -1773.387497 -1784.112881 -1793.595797 -1657.036661
66653    gdb_66654           CC12C3C4C(C4C1=O)N23       2.77741    2.177520    1.473240   2.6317   70.72 -0.2347 -0.0253  0.2095   885.5399  0.124888 -400.708134 -400.701226 -400.700282 -400.739292  27.475 -1650.586496 -1660.472900 -1669.362820 -1540.631859
66654    gdb_66655           CC12C3C4C(N4C13)C2=O       2.78146    2.151910    1.462400   2.8181   70.59 -0.2349 -0.0263  0.2087   888.9794  0.125015 -400.705486 -400.698596 -400.697652 -400.736599  27.377 -1648.924852 -1658.822552 -1667.712472 -1538.941977
66655    gdb_66656           OC12C3C4C(C13)N4C2=N       2.87401    2.217690    1.519370   2.0445   68.57 -0.2464 -0.0059  0.2405   844.9330  0.113676 -416.738157 -416.731621 -416.730677 -416.768716  26.956 -1520.822027 -1530.052685 -1538.349609 -1416.868886
66656    gdb_66657           OC12C3C4C(C13)N4C2=O       2.89035    2.222700    1.525040   3.0653   63.29 -0.2499 -0.0264  0.2236   827.5200  0.101177 -436.630803 -436.624331 -436.623387 -436.661411  26.177 -1465.727365 -1474.109630 -1481.813558 -1368.542536
66657    gdb_66658           OC12C3C4C(C4C1=O)C23       2.88656    2.135270    1.485030   2.8539   67.16 -0.2304 -0.0224  0.2080   857.0739  0.113122 -420.587270 -420.580727 -420.579783 -420.617853  27.002 -1587.014187 -1596.241079 -1604.538003 -1483.436296
66658    gdb_66659           OC12C3C4C(N4C13)C2=O       2.92879    2.165010    1.495990   1.8755   63.50 -0.2363 -0.0399  0.1964   835.8260  0.101254 -436.623669 -436.617167 -436.616223 -436.654306  26.170 -1461.250715 -1469.614155 -1477.318083 -1364.084084
66659    gdb_66660           CC12C3C1C1(C#C)C2N31       4.63436    1.204890    1.160730   2.2962   80.96 -0.2148  0.0159  0.2307  1096.7400  0.122351 -363.458563 -363.450892 -363.449948 -363.490381  30.189 -1630.654300 -1640.062542 -1648.952462 -1521.369843
66660    gdb_66661           CC12C3C1C1(C#N)C2N31       4.64232    1.208770    1.165520   5.3448   74.63 -0.2393 -0.0070  0.2323  1069.2306  0.112126 -379.562873 -379.555572 -379.554628 -379.594524  28.037 -1547.505592 -1556.256833 -1564.553757 -1444.493715
66661    gdb_66662           CC12C3C4C1C4(C#C)C23       4.35910    1.207190    1.151350   1.1375   85.19 -0.2140  0.0341  0.2481  1117.3848  0.133936 -347.417940 -347.410127 -347.409183 -347.449824  31.240 -1753.767173 -1763.975490 -1773.458406 -1638.146757
66662    gdb_66663           CC12C3C4C1C4(C#C)N23       4.22082    1.273650    1.192860   2.1053   81.17 -0.2215  0.0152  0.2366  1073.2310  0.122295 -363.462447 -363.454780 -363.453836 -363.494246  30.270 -1633.091545 -1642.502297 -1651.392217 -1523.795165
66663    gdb_66664           CC12C3C4C1C4(C#N)C23       4.36428    1.212040    1.156590   4.8343   78.77 -0.2444  0.0124  0.2568  1088.9193  0.123900 -363.525023 -363.517616 -363.516672 -363.556728  28.938 -1672.358548 -1681.932453 -1690.822373 -1563.003182
66664    gdb_66665           CC12C3C4C1C4(C#N)N23       4.23685    1.277780    1.197970   5.2469   74.80 -0.2438 -0.0076  0.2362  1046.0233  0.112087 -379.566900 -379.559610 -379.558666 -379.598533  28.085 -1550.032571 -1558.790714 -1567.087638 -1447.009399
66665    gdb_66666             CC12C3C4N1C2C34C#C       4.70933    1.195370    1.157010   1.5487   81.28 -0.2116  0.0240  0.2357  1097.9295  0.122390 -363.463193 -363.455517 -363.454573 -363.495001  30.241 -1633.559667 -1642.964772 -1651.854692 -1524.268934
66666    gdb_66667             CC12C3C4N1C2C34C#N       4.71511    1.199890    1.161970   3.8625   75.06 -0.2383  0.0013  0.2396  1069.7078  0.112245 -379.568784 -379.561499 -379.560554 -379.600420  28.002 -1551.214798 -1559.976079 -1568.272375 -1448.193508
66667    gdb_66668           CC12C3C4N1C4(C#C)C23       4.27153    1.263090    1.190310   1.9960   81.01 -0.2165  0.0184  0.2349  1075.9484  0.122239 -363.461723 -363.454035 -363.453091 -363.493555  30.303 -1632.637228 -1642.034803 -1650.924723 -1523.361556
66668    gdb_66669           CC12C3C4N1C4(C#N)C23       4.27792    1.267750    1.195260   5.1873   74.74 -0.2416 -0.0042  0.2373  1048.7481  0.112016 -379.566147 -379.558831 -379.557887 -379.597811  28.144 -1549.560057 -1558.301885 -1566.598809 -1446.556337
66669    gdb_66670           OC12C3C1C1(C#C)C2N31       4.72617    1.216480    1.170830   1.4803   73.12 -0.2186  0.0126  0.2311  1040.7753  0.098884 -399.378212 -399.370982 -399.370038 -399.409577  28.828 -1443.900092 -1451.807332 -1459.511260 -1347.446311
66670    gdb_66671           OC12C3C1C1(C#N)C2N31       4.74118    1.220260    1.175830   5.1922   66.97 -0.2429 -0.0107  0.2322  1013.4405  0.088618 -415.482028 -415.475171 -415.474226 -415.513222  26.678 -1360.441395 -1367.693516 -1374.803821 -1270.257684
66671    gdb_66672           OC12C3C4C1C4(C#C)C23       4.49573    1.211400    1.158120   0.7512   77.08 -0.2193  0.0304  0.2498  1063.1450  0.110389 -383.338546 -383.331139 -383.330195 -383.370012  29.970 -1567.613491 -1576.298843 -1584.595767 -1464.845714
66672    gdb_66673           OC12C3C4C1C4(C#N)C23       4.50496    1.216330    1.163840   3.5662   70.92 -0.2471  0.0088  0.2559  1034.6796  0.100336 -399.445236 -399.438245 -399.437301 -399.476512  27.650 -1485.958255 -1494.015470 -1501.719398 -1389.448626
66673    gdb_66674           CC12C3C1C1(C=O)C2N31       4.57818    1.192250    1.171370   4.5568   74.42 -0.2248 -0.0394  0.1854  1087.7919  0.122291 -400.634300 -400.626546 -400.625602 -400.666681  29.030 -1604.254996 -1613.610528 -1622.500448 -1495.067803
66674    gdb_66675           CC12C3C4C1C4(C=O)C23       4.37421    1.191460    1.163330   3.4732   78.68 -0.2306 -0.0227  0.2079  1106.3486  0.133967 -384.597210 -384.589340 -384.588395 -384.629586  29.979 -1729.584859 -1739.756780 -1749.239068 -1614.017154
66675    gdb_66676           CC12C3C4C1C4(C=O)N23       3.72428    1.316550    1.206370   4.7871   74.72 -0.2290 -0.0262  0.2028  1060.2796  0.122441 -400.640484 -400.632872 -400.631928 -400.672636  28.941 -1608.135512 -1617.580150 -1626.470070 -1498.804619
66676    gdb_66677             CC12C3C4N1C2C34C=O       4.12486    1.227320    1.162030   3.2551   75.58 -0.2315 -0.0257  0.2058  1087.7902  0.122608 -400.643215 -400.635587 -400.634642 -400.675407  28.888 -1609.849239 -1619.283837 -1628.173129 -1500.543446
66677    gdb_66678           CC12C3C4N1C4(C=O)C23       4.26998    1.245230    1.199950   4.4006   74.51 -0.2272 -0.0389  0.1883  1067.6188  0.122147 -400.637447 -400.629668 -400.628724 -400.669862  29.153 -1606.229767 -1615.569611 -1624.459531 -1497.063909
66678    gdb_66679           OC12C3C1C1(C=O)C2N31       4.70512    1.197960    1.181280   3.8268   66.65 -0.2278 -0.0426  0.1853  1031.8243  0.098742 -436.553942 -436.546616 -436.545672 -436.585896  27.705 -1417.496395 -1425.342768 -1433.046696 -1321.156194
66679    gdb_66680           OC12C3C4C1C4(C=O)C23       3.95262    1.245750    1.166910   2.3688   71.10 -0.2344 -0.0207  0.2138  1051.2091  0.110715 -420.519263 -420.511936 -420.510991 -420.551082  28.522 -1544.339182 -1553.074107 -1561.370404 -1441.536893
66680    gdb_66681            CC12C3C4C(CN14)C23O       2.50718    2.055710    1.660890   2.3012   74.45 -0.2105  0.0693  0.2798   901.7789  0.147928 -401.852295 -401.844984 -401.844040 -401.883485  29.895 -1740.706201 -1752.116825 -1762.192737 -1617.400682
66681    gdb_66682              CC12C3C4C1CC4C23C       2.41067    1.959590    1.581480   0.2318   85.72 -0.2288  0.0934  0.3222   985.1867  0.182904 -349.895262 -349.887423 -349.886479 -349.926908  32.134 -2052.605784 -2066.351996 -2078.206897 -1910.094098
66682    gdb_66683              CC12C3C4C1CC4C23O       2.50469    1.967920    1.625320   1.2449   78.37 -0.2273  0.0772  0.3045   932.5765  0.159525 -385.818066 -385.810610 -385.809665 -385.849346  30.796 -1867.831367 -1880.040182 -1890.708462 -1738.204950
66683    gdb_66684              CC12C3C4C1CN4C23C       2.42283    2.041360    1.617440   1.6323   81.84 -0.2096  0.0862  0.2958   953.9513  0.171207 -365.930552 -365.922801 -365.921856 -365.962196  31.306 -1926.146406 -1939.058658 -1950.319935 -1790.010838
66684    gdb_66685              CC12C3C4C1OC4C23C       2.46574    1.979590    1.605490   1.7571   77.84 -0.2361  0.0884  0.3245   945.0970  0.158970 -385.816850 -385.809221 -385.808277 -385.848460  30.625 -1867.068316 -1879.168572 -1889.837480 -1737.648977
66685    gdb_66686              CC12C3C4C1OC4C23O       2.55352    1.989410    1.640890   0.9773   70.37 -0.2301  0.0678  0.2979   894.3601  0.135421 -421.738261 -421.730996 -421.730052 -421.769503  29.352 -1681.419778 -1691.970714 -1701.453630 -1564.884454
66686    gdb_66687              CC12C3CC4C3N1C24C       2.45798    2.013980    1.576380   1.7245   81.51 -0.2200  0.0861  0.3061   964.2437  0.171443 -365.945800 -365.938066 -365.937122 -365.977425  31.241 -1935.714663 -1948.637583 -1959.899487 -1799.567173
66687    gdb_66688              CC12C3N4C1CC4C23C       2.45946    1.979840    1.578740   2.0318   81.71 -0.2108  0.0796  0.2903   966.4394  0.171475 -365.934535 -365.926791 -365.925847 -365.966185  31.193 -1928.645774 -1941.562419 -1952.824323 -1792.513971
66688    gdb_66689              CC12C3N4C1CC4C23O       2.55797    1.988120    1.623470   1.1165   74.43 -0.2129  0.0697  0.2826   913.5091  0.148095 -401.857013 -401.849674 -401.848730 -401.888264  29.818 -1743.666788 -1755.059842 -1765.135754 -1620.399548
66689    gdb_66690              CC12C3OC4C3N1C24C       2.51295    2.030270    1.596050   0.4509   73.84 -0.2379  0.0648  0.3027   925.4582  0.147314 -401.864748 -401.857225 -401.856281 -401.896313  29.783 -1748.520571 -1759.798162 -1769.874074 -1625.450368
66690    gdb_66691              OC12C3C4C1CC4C23O       2.54157    2.003930    1.658000   2.2695   71.08 -0.2247  0.0692  0.2939   884.7727  0.136020 -421.736773 -421.729707 -421.728763 -421.767610  29.541 -1680.486045 -1691.161855 -1700.644771 -1563.696580
66691    gdb_66692              OC12C3C4C1OC4C23O       2.58230    2.025860    1.665430   0.5405   63.03 -0.2253  0.0416  0.2669   848.0270  0.111287 -457.656229 -457.648984 -457.648039 -457.687916  28.424 -1493.610727 -1502.396481 -1510.692777 -1390.469583
66692    gdb_66693              OC12C3N4C1CC4C23O       2.59707    2.025550    1.658490   0.8253   67.26 -0.2144  0.0652  0.2796   865.0903  0.124658 -437.776068 -437.769154 -437.768210 -437.806835  28.482 -1556.539840 -1566.421851 -1575.311771 -1446.083823
66693    gdb_66694         CC12C3C4C(N14)C(=O)C23       3.13874    1.732980    1.464040   3.0853   71.60 -0.2336 -0.0251  0.2085   923.2141  0.124957 -400.709592 -400.702759 -400.701815 -400.740628  27.418 -1651.501404 -1661.434872 -1670.324792 -1541.470211
66694    gdb_66695           CC12C3C4C1N2C(=O)N34       3.11496    1.849590    1.522350   4.8270   67.18 -0.2459 -0.0176  0.2283   885.0715  0.112947 -416.758892 -416.752208 -416.751264 -416.789860  26.484 -1533.833426 -1542.971212 -1551.268136 -1430.136937
66695    gdb_66696           CC12C3C4C1N4C(=O)C23       3.18115    1.728540    1.458080   4.5680   71.16 -0.2348 -0.0131  0.2217   924.2936  0.124923 -400.712753 -400.705944 -400.705000 -400.743787  27.339 -1653.484960 -1663.433488 -1672.323408 -1543.452512
66696    gdb_66697           CC12C3C4C3C(=O)C1C24       3.05988    1.709110    1.420120   3.5901   75.10 -0.2167 -0.0087  0.2080   953.7900  0.136799 -384.668122 -384.661202 -384.660258 -384.699177  28.248 -1774.082777 -1784.850832 -1794.333748 -1657.686133
66697    gdb_66698           CC12C3C4C3C(=O)C1N24       3.24561    1.713430    1.430940   3.1284   71.44 -0.2336 -0.0252  0.2084   929.5704  0.124942 -400.709416 -400.702603 -400.701659 -400.740402  27.429 -1651.390962 -1661.336980 -1670.226900 -1541.328394
66698    gdb_66699           CC12C3C4C3C(=O)N1C24       2.99729    1.832310    1.484550   4.3807   71.20 -0.2351 -0.0126  0.2225   913.0203  0.124813 -400.715723 -400.708914 -400.707970 -400.746733  27.437 -1655.348662 -1665.297189 -1674.187109 -1545.301153
66699    gdb_66700             CC12C3C4N3C1C2C4=O       3.13305    1.726190    1.427640   3.2364   71.39 -0.2336 -0.0254  0.2081   932.9690  0.125039 -400.706586 -400.699772 -400.698828 -400.737609  27.338 -1649.615112 -1659.560502 -1668.450422 -1539.575761
66700    gdb_66701           OC12C3C4C1N4C(=O)C23       3.24553    1.747390    1.472270   3.3378   63.81 -0.2393 -0.0170  0.2223   873.7543  0.101302 -436.631583 -436.625176 -436.624232 -436.662176  26.104 -1466.216822 -1474.639875 -1482.343803 -1369.022580
66701    gdb_66702           OC12C3C4C3C(=O)C1C24       3.12514    1.725200    1.432480   2.5032   67.73 -0.2208 -0.0123  0.2084   903.5681  0.113178 -420.588302 -420.581762 -420.580817 -420.618954  27.030 -1587.661776 -1596.890551 -1605.186847 -1484.127183
66702    gdb_66703             OC12C3C4N3C1C2C4=O       3.20045    1.743700    1.441730   2.4186   64.08 -0.2371 -0.0296  0.2075   882.3655  0.101405 -436.625775 -436.619353 -436.618409 -436.656379  26.101 -1462.572249 -1470.985890 -1478.689818 -1365.384910
66703    gdb_66704           CC12C3C4C(N14)C23C#C       2.92658    1.659590    1.285770   1.3276   80.67 -0.2109  0.0231  0.2340   998.4488  0.122343 -363.464015 -363.456302 -363.455358 -363.495919  30.268 -1634.075479 -1643.457366 -1652.347286 -1524.844987
66704    gdb_66705           CC12C3C4C(N14)C23C#N       2.92536    1.674490    1.294330   3.3730   74.54 -0.2381  0.0008  0.2389   971.6231  0.112242 -379.569778 -379.562475 -379.561531 -379.601483  27.994 -1551.838542 -1560.588528 -1568.885452 -1448.860550
66705    gdb_66706           CC12C3C4C1C2(C#C)N34       2.80773    1.718870    1.295650   2.3613   80.57 -0.2193  0.0130  0.2323   994.2438  0.122379 -363.460166 -363.452480 -363.451536 -363.492048  30.168 -1631.660197 -1641.059027 -1649.948947 -1522.415900
66706    gdb_66707           CC12C3C4C1C2(C#N)N34       2.80721    1.734790    1.304240   5.1569   74.26 -0.2419 -0.0096  0.2323   967.9947  0.112201 -379.564635 -379.557339 -379.556395 -379.596328  27.969 -1548.611263 -1557.365641 -1565.662565 -1445.625741
66707    gdb_66708           CC12C3C4C3C1(C#C)C24       2.82991    1.672050    1.276040   0.9894   84.46 -0.2117  0.0334  0.2451  1018.8172  0.133899 -347.418703 -347.410860 -347.409916 -347.450658  31.273 -1754.245963 -1764.435454 -1773.918370 -1638.670100
66708    gdb_66709           CC12C3C4C3C1(C#C)N24       2.90138    1.701700    1.288710   1.9648   80.32 -0.2147  0.0168  0.2315   994.8733  0.122244 -363.462265 -363.454583 -363.453639 -363.494094  30.311 -1632.977338 -1642.378678 -1651.268598 -1523.699784
66709    gdb_66710           CC12C3C4C3C1(C#N)C24       2.82804    1.687520    1.284400   4.5984   78.17 -0.2424  0.0119  0.2543   992.0753  0.123906 -363.525902 -363.518488 -363.517544 -363.557647  28.933 -1672.910129 -1682.479641 -1691.369561 -1563.579863
66710    gdb_66711           CC12C3C4C3C1(C#N)N24       2.89938    1.717200    1.296690   4.9372   74.13 -0.2399 -0.0054  0.2344   968.7314  0.112031 -379.566813 -379.559512 -379.558568 -379.598462  28.134 -1549.977978 -1558.729218 -1567.026142 -1446.964845
66711    gdb_66712             CC12C3C4N3C1C24C#C       2.87732    1.682460    1.274260   1.7997   80.46 -0.2091  0.0222  0.2313   999.9840  0.122401 -363.460981 -363.453275 -363.452330 -363.492905  30.180 -1632.171617 -1641.557896 -1650.447189 -1522.953675
66712    gdb_66713             CC12C3C4N3C1C24C#N       2.87487    1.697730    1.282400   3.6023   74.33 -0.2357 -0.0002  0.2355   973.5713  0.112303 -379.566661 -379.559364 -379.558420 -379.598381  27.922 -1549.882597 -1558.636347 -1566.933271 -1446.914017
66713    gdb_66714           NC12C3C4C1C2(C#N)N34       2.85861    1.730570    1.308630   4.5517   71.19 -0.2350 -0.0093  0.2257   944.4090  0.101078 -395.608378 -395.601139 -395.600195 -395.640048  27.842 -1427.456218 -1435.357184 -1443.061112 -1330.833637
66714    gdb_66715             NC12C3C4N3C1C24C#N       2.94320    1.705820    1.296070   4.5595   71.14 -0.2328  0.0037  0.2365   945.9086  0.101458 -395.611708 -395.604652 -395.603708 -395.643094  27.570 -1429.545823 -1437.561623 -1445.265551 -1332.745030
66715    gdb_66716           OC12C3C4C1C2(C#C)N34       2.89998    1.718480    1.308000   1.2703   73.44 -0.2221  0.0091  0.2312   949.8337  0.098866 -399.380640 -399.373358 -399.372414 -399.412138  28.843 -1445.423683 -1453.298294 -1461.002222 -1349.053361
66716    gdb_66717           OC12C3C4C1C2(C#N)N34       2.90044    1.733170    1.316130   4.3525   67.30 -0.2452 -0.0136  0.2316   924.0590  0.088739 -415.484632 -415.477780 -415.476835 -415.515900  26.561 -1362.075428 -1369.330687 -1376.440992 -1271.938153
66717    gdb_66718           OC12C3C4C3C1(C#C)C24       2.91536    1.679060    1.291110   2.1064   77.35 -0.2159  0.0324  0.2483   974.0538  0.110326 -383.338545 -383.331083 -383.330139 -383.370099  30.005 -1567.612863 -1576.263702 -1584.560626 -1464.900308
66718    gdb_66719           OC12C3C4C3C1(C#N)C24       2.91947    1.695420    1.301510   5.6649   71.10 -0.2483  0.0109  0.2592   946.5322  0.100239 -399.445247 -399.438179 -399.437235 -399.476633  27.716 -1485.965157 -1493.974055 -1501.677983 -1389.524554
66719    gdb_66720             OC12C3C4N3C1C24C#C       2.97186    1.689380    1.291130   1.3612   73.31 -0.2116  0.0220  0.2335   954.5861  0.098855 -399.379757 -399.372458 -399.371513 -399.411247  28.866 -1444.869593 -1452.733536 -1460.436836 -1348.494251
66720    gdb_66721             OC12C3C4N3C1C24C#N       2.97610    1.705320    1.301270   4.3807   67.26 -0.2386 -0.0008  0.2378   927.4241  0.088663 -415.484971 -415.478044 -415.477100 -415.516304  26.653 -1362.288154 -1369.496349 -1376.607281 -1272.191666
66721    gdb_66722            CC12C3C4C3C1(C)C24C       1.90755    1.770230    1.769300   0.3033   86.74 -0.2091  0.0811  0.2902  1038.4463  0.180260 -349.864523 -349.855498 -349.854554 -349.897457  35.049 -2033.316785 -2046.318772 -2058.173672 -1891.613330
66722    gdb_66723            CC12C3C4C3C1(O)C24C       1.95256    1.810620    1.775380   1.2185   79.45 -0.2083  0.0678  0.2761   990.5881  0.156838 -385.786361 -385.777702 -385.776758 -385.818984  33.702 -1847.936194 -1859.390116 -1870.059024 -1719.152522
66723    gdb_66724            CC12C3C4C3C1(O)C24O       1.98232    1.849240    1.783960   2.1477   72.19 -0.2066  0.0497  0.2563   944.7397  0.133324 -421.705456 -421.697132 -421.696188 -421.737761  32.434 -1660.834345 -1670.720750 -1680.203666 -1544.966064
66724    gdb_66725            CC12C3C4N3C1(C)C24C       1.90810    1.799230    1.790580   2.1039   82.76 -0.1995  0.0732  0.2727  1017.5235  0.168741 -365.910869 -365.901945 -365.901001 -365.943805  34.073 -1913.795146 -1925.971331 -1937.233235 -1778.470320
66725    gdb_66726            CC12C3C4N3C1(C)C24O       1.95417    1.846450    1.790120   1.2860   75.48 -0.2021  0.0610  0.2632   969.6600  0.145382 -401.831637 -401.823122 -401.822178 -401.864205  32.652 -1727.743120 -1738.398223 -1748.474135 -1605.302309
66726    gdb_66727            CC12N3C4C3C1(O)C24O       1.95497    1.859420    1.846440   3.3561   68.38 -0.1969  0.0393  0.2362   924.3252  0.121745 -437.749454 -437.741255 -437.740311 -437.781725  31.444 -1539.839315 -1548.914978 -1557.804898 -1430.327072
66727    gdb_66728            OC12C3C4C3C1(O)C24O       1.99375    1.884390    1.805930   2.8741   64.76 -0.2078  0.0391  0.2469   900.9526  0.109674 -457.622914 -457.614919 -457.613974 -457.654912  31.213 -1472.705265 -1481.020386 -1489.316683 -1369.759276
66728    gdb_66729           CC12C3C4C(N14)C23C=O       2.80051    1.635560    1.269470   3.2182   75.13 -0.2320 -0.0256  0.2063  1003.8603  0.122656 -400.643330 -400.635708 -400.634764 -400.675511  28.868 -1609.921403 -1619.359766 -1628.249686 -1500.608707
66729    gdb_66730           CC12C3C4C1C2(C=O)N34       2.87797    1.746580    1.336800   2.8895   73.57 -0.2283 -0.0345  0.1938   962.0567  0.122496 -400.640245 -400.632575 -400.631631 -400.672375  28.940 -1607.985537 -1617.393780 -1626.283700 -1498.640839
66730    gdb_66731           CC12C3C4C3C1(C=O)C24       2.67522    1.660630    1.258430   3.7385   78.60 -0.2303 -0.0162  0.2141  1024.7673  0.134275 -384.598678 -384.590947 -384.590003 -384.630892  29.817 -1730.506042 -1740.765187 -1750.248103 -1614.836681
66731    gdb_66732           CC12C3C4C3C1(C=O)N24       2.78344    1.672780    1.271640   3.4286   74.25 -0.2282 -0.0328  0.1954  1000.5598  0.122511 -400.641476 -400.633857 -400.632913 -400.673595  29.006 -1608.758001 -1618.198246 -1627.088166 -1499.406400
66732    gdb_66733             CC12C3C4N3C1C24C=O       2.97804    1.714460    1.326840   2.3245   74.38 -0.2265 -0.0322  0.1943   962.3565  0.122684 -400.640653 -400.633043 -400.632099 -400.672646  28.841 -1608.241561 -1617.687454 -1626.577374 -1498.810894
66733    gdb_66734           OC12C3C4C1C2(C=O)N34       3.23645    1.779240    1.423230   2.0080   66.23 -0.2221 -0.0440  0.1781   883.8490  0.098960 -436.560054 -436.552938 -436.551994 -436.591575  27.352 -1421.331730 -1429.309880 -1437.013808 -1324.719817
66734    gdb_66735           OC12C3C4C3C1(C=O)C24       2.75731    1.674370    1.274910   4.7245   71.25 -0.2323 -0.0173  0.2150   975.9381  0.110679 -420.519235 -420.511854 -420.510910 -420.551107  28.569 -1544.321612 -1553.022652 -1561.319576 -1441.552580
66735    gdb_66736             OC12C3C4N3C1C24C=O       3.40823    1.762850    1.431080   1.9268   67.62 -0.2207 -0.0378  0.1829   875.8936  0.099187 -436.563591 -436.556672 -436.555728 -436.594765  26.986 -1423.551230 -1431.652998 -1439.356926 -1326.721571
66736    gdb_66737             CC12C3C4C1CN=C2N34       2.49587    2.408010    1.787540   3.9769   75.52 -0.2022 -0.0504  0.1518   841.0659  0.136260 -380.730313 -380.723581 -380.722637 -380.760907  27.832 -1652.233080 -1663.118478 -1672.601394 -1535.186963
66737    gdb_66738             CC12C3C4C3C1=CCC24       2.44983    2.286920    1.777530   1.0644   85.02 -0.1922 -0.0304  0.1618   882.9732  0.159594 -348.637118 -348.630137 -348.629193 -348.667806  29.651 -1890.960721 -1903.468230 -1914.137138 -1761.218843
66738    gdb_66739             CC12C3C4C3C1=CCN24       2.49436    2.378150    1.857170   0.7157   81.24 -0.1989 -0.0411  0.1578   847.0353  0.147623 -364.668476 -364.661557 -364.660613 -364.699062  29.202 -1762.033977 -1773.691212 -1783.767124 -1638.605467
66739    gdb_66740             CC12C3C4N3C1CC=C24       2.45600    2.347110    1.798500   1.0955   81.33 -0.2075 -0.0460  0.1615   860.8738  0.147783 -364.675269 -364.668331 -364.667387 -364.705954  28.977 -1766.296645 -1777.941957 -1788.017870 -1642.930259
66740    gdb_66741             CC12C3CC=C1C1C3N21       2.54098    2.273550    1.803430   1.9128   80.57 -0.2060 -0.0458  0.1602   860.1076  0.148101 -364.685258 -364.678404 -364.677460 -364.715921  28.588 -1772.564833 -1784.262856 -1794.338768 -1649.184641
66741    gdb_66742             OC12C3C4C1CN=C2N34       2.54771    2.456160    1.822190   2.8902   68.36 -0.2053 -0.0604  0.1449   792.6336  0.112768 -416.652927 -416.646570 -416.645626 -416.683126  26.553 -1467.339435 -1476.682417 -1484.979341 -1363.160391
66742    gdb_66743             OC12C3C4C3C1=CCC24       2.52476    2.309100    1.818720   1.1274   77.79 -0.2004 -0.0419  0.1585   834.0479  0.136089 -384.562515 -384.555840 -384.554896 -384.592918  28.426 -1707.813434 -1718.735228 -1728.218144 -1591.007654
66743    gdb_66744             OC12C3C4N3C1CC=C24       2.52461    2.376080    1.841760   1.2882   74.49 -0.2140 -0.0548  0.1593   811.6297  0.124323 -400.601759 -400.595148 -400.594204 -400.632134  27.688 -1583.835226 -1593.908001 -1602.797921 -1473.389249
66744    gdb_66745           CC12C3C4C(C1C3=O)N24       2.79663    1.928330    1.520720   1.2241   70.62 -0.2416 -0.0210  0.2206   896.8703  0.124823 -400.682496 -400.675681 -400.674737 -400.713606  27.194 -1634.498420 -1644.443183 -1653.333103 -1524.513663
66745    gdb_66746           CC12C3C4C1C(=O)C2N34       2.67430    2.010910    1.522370   3.4500   71.17 -0.2322 -0.0238  0.2083   895.4523  0.124591 -400.673566 -400.666729 -400.665784 -400.704655  27.337 -1628.894765 -1638.825722 -1647.715015 -1518.896830
66746    gdb_66747           CC12C3C4C3C1C(=O)C24       2.66022    1.969520    1.509430   3.1961   74.80 -0.2218 -0.0070  0.2148   916.7361  0.136406 -384.636323 -384.629395 -384.628451 -384.667441  28.166 -1754.128618 -1764.891653 -1774.374569 -1637.771507
66747    gdb_66748           CC12C3C4C3N1C(=O)C24       2.75059    2.047810    1.568440   3.9099   70.82 -0.2395 -0.0117  0.2278   879.5080  0.124638 -400.679608 -400.672832 -400.671888 -400.710586  27.309 -1632.686174 -1642.655410 -1651.545330 -1522.618586
66748    gdb_66749           OC12C3C4C1C(=O)C2N34       2.79180    1.990420    1.536350   2.3097   63.89 -0.2284 -0.0318  0.1966   851.0370  0.100663 -436.594792 -436.588142 -436.587198 -436.625770  26.341 -1443.130138 -1451.400707 -1459.104635 -1346.177487
66749    gdb_66750           OC12C3C4C3C1C(=O)C24       2.76879    1.954560    1.523120   1.9226   67.35 -0.2218 -0.0148  0.2069   872.2032  0.112532 -420.558078 -420.551369 -420.550425 -420.589027  27.166 -1568.695944 -1577.818670 -1586.115594 -1465.347722
66750    gdb_66751           CC12C3C4C(C1N34)C2=O       2.80245    2.059800    1.488110   0.9768   70.23 -0.2401 -0.0207  0.2194   888.5814  0.124817 -400.678406 -400.671508 -400.670563 -400.709627  27.172 -1631.931908 -1641.824588 -1650.713880 -1522.016804
66751    gdb_66752           CC12C3C4C(C3C1=O)N24       2.79334    2.106220    1.523630   3.0256   71.13 -0.2324 -0.0219  0.2105   878.2180  0.124504 -400.675570 -400.668686 -400.667742 -400.706665  27.379 -1630.152293 -1640.053757 -1648.943677 -1520.158123
66752    gdb_66753           CC12C3C4C1C(N34)C2=O       2.79712    2.072380    1.507280   3.2581   70.95 -0.2328 -0.0231  0.2097   884.4465  0.124606 -400.672662 -400.665765 -400.664821 -400.703799  27.314 -1628.327497 -1638.220804 -1647.110724 -1518.359682
66753    gdb_66754             CC12C3C4C3C1C4C2=O       2.76832    2.041280    1.488030   3.0356   74.55 -0.2208 -0.0059  0.2149   907.0440  0.136367 -384.635468 -384.628476 -384.627532 -384.666644  28.179 -1753.592098 -1764.314972 -1773.797888 -1637.271382
66754    gdb_66755           CC12C3C4C3N(C14)C2=O       2.72985    2.154180    1.534390   3.9389   70.38 -0.2370 -0.0117  0.2254   876.5503  0.124721 -400.675712 -400.668868 -400.667924 -400.706786  27.249 -1630.241399 -1640.167964 -1649.057884 -1520.234051
66755    gdb_66756             CC12C3C4C3N1C4C2=O       2.79899    2.100980    1.524920   3.1032   71.20 -0.2354 -0.0255  0.2098   879.2395  0.124557 -400.671438 -400.664547 -400.663603 -400.702549  27.375 -1627.559426 -1637.456498 -1646.346418 -1517.575296
66756    gdb_66757           OC12C3C4C(C1N34)C2=O       2.88423    2.074320    1.508140   2.2916   63.09 -0.2430 -0.0265  0.2165   843.3546  0.101183 -436.597948 -436.591451 -436.590507 -436.628683  25.948 -1445.110556 -1453.477134 -1461.181062 -1348.005421
66757    gdb_66758           OC12C3C4C1C(N34)C2=O       2.96334    2.067870    1.530030   2.2516   63.82 -0.2333 -0.0307  0.2026   836.0567  0.101163 -436.595608 -436.589109 -436.588165 -436.626334  25.973 -1443.642185 -1452.007508 -1459.711436 -1346.531403
66758    gdb_66759             OC12C3C4C3C1C4C2=O       2.84326    2.057600    1.507750   4.3599   67.37 -0.2232 -0.0114  0.2118   861.8335  0.112776 -420.555904 -420.549279 -420.548335 -420.586654  26.974 -1567.331739 -1576.507176 -1584.804100 -1463.858643
66759    gdb_66760           OC12C3C4C3N(C14)C2=N       2.82545    2.151310    1.547380   3.8513   68.81 -0.2347  0.0030  0.2377   849.3757  0.113425 -416.699326 -416.692767 -416.691823 -416.729959  26.831 -1496.455225 -1505.671450 -1513.968374 -1392.548520
66760    gdb_66761           OC12C3C4C3N(C14)C2=O       2.81388    2.165950    1.554510   5.0602   63.34 -0.2405 -0.0176  0.2229   831.1547  0.101097 -436.595985 -436.589499 -436.588555 -436.626651  26.038 -1443.878756 -1452.252236 -1459.956164 -1346.730323
66761    gdb_66762             CC12C3C4C1C=CC2N34       2.47786    2.322700    1.822870   1.8247   77.99 -0.2269  0.0025  0.2295   856.0553  0.149602 -364.754998 -364.748451 -364.747507 -364.785367  27.848 -1816.327311 -1828.217979 -1838.293891 -1692.762631
66762    gdb_66763             CC12C3C4C3C1C=CC24       2.44079    2.283070    1.807710   0.2797   81.67 -0.2309  0.0174  0.2483   877.6318  0.161394 -348.713680 -348.707058 -348.706113 -348.744061  28.637 -1939.004065 -1951.736850 -1962.405131 -1809.069541
66763    gdb_66764             CC12C3C=CC1C1C3N21       2.54933    2.246730    1.835120   1.6677   77.40 -0.2375  0.0062  0.2437   855.4312  0.149862 -364.763362 -364.756841 -364.755896 -364.793732  27.676 -1821.575796 -1833.482779 -1843.558064 -1698.011744
66764    gdb_66765             OC12C3C4C1C=CC2N34       2.56198    2.323020    1.853490   2.0442   70.93 -0.2230 -0.0023  0.2207   809.7478  0.126016 -400.680377 -400.674139 -400.673195 -400.710465  26.628 -1633.168729 -1643.475564 -1652.365484 -1522.542657
66765    gdb_66766             OC12C3C4C3C1C=CC24       2.52554    2.283350    1.837700   1.0062   74.34 -0.2281  0.0130  0.2411   831.1241  0.137836 -384.639710 -384.633407 -384.632463 -384.669798  27.414 -1756.253991 -1767.409219 -1776.892135 -1639.250546
66766    gdb_66767              CC12C3C4C1CCC2N34       2.36749    2.165640    1.744850   1.8545   80.23 -0.2241  0.0797  0.3037   915.5354  0.173503 -365.969109 -365.962076 -365.961132 -366.000073  29.325 -1950.341270 -1963.704074 -1974.965978 -1813.778996
66767    gdb_66768              CC12C3C4C1OCC2N34       2.43639    2.254840    1.775710   1.8497   73.10 -0.2302  0.0793  0.3095   867.8574  0.149585 -401.890100 -401.883367 -401.882423 -401.920839  27.668 -1764.429179 -1776.202503 -1786.278415 -1640.840654
66768    gdb_66769              CC12C3C4C3C1CCC24       2.33179    2.125450    1.727860   0.1375   84.04 -0.2316  0.0873  0.3189   938.7324  0.185184 -349.927454 -349.920304 -349.919360 -349.958493  30.193 -2072.806554 -2086.985120 -2098.840020 -1929.913970
66769    gdb_66770              CC12C3C4C3C1OCC24       2.39588    2.217860    1.760160   1.6479   76.87 -0.2330  0.0930  0.3261   890.0510  0.161270 -385.849882 -385.843024 -385.842080 -385.880689  28.577 -1887.796193 -1900.380259 -1911.049167 -1757.872965
66770    gdb_66771              CC12C3CCC1C1C3N21       2.43404    2.089760    1.751100   1.8701   79.98 -0.2365  0.0783  0.3148   917.0540  0.173724 -365.977907 -365.970849 -365.969904 -366.008964  29.234 -1955.862094 -1969.209211 -1980.470487 -1819.358179
66771    gdb_66772              CC12C3COC1C1C3N21       2.50360    2.175130    1.781890   1.2162   72.95 -0.2450  0.0785  0.3236   869.0931  0.149720 -401.898303 -401.891545 -401.890601 -401.929099  27.636 -1769.576635 -1781.334271 -1791.410183 -1646.023878
66772    gdb_66773              OC12C3C4C1CCC2N34       2.44353    2.161410    1.769620   2.3232   72.81 -0.2185  0.0588  0.2772   869.7913  0.149501 -401.892260 -401.885238 -401.884294 -401.923646  28.360 -1765.784598 -1777.376572 -1787.452484 -1642.602071
66773    gdb_66774              OC12C3C4C1OCC2N34       2.47707    2.293370    1.813950   1.9550   65.98 -0.2305  0.0618  0.2923   819.7061  0.126078 -437.813874 -437.807489 -437.806545 -437.844259  26.410 -1580.263445 -1590.477409 -1599.367329 -1469.567720
66774    gdb_66775              OC12C3C4C3C1CCC24       2.40809    2.121290    1.751750   1.2402   76.48 -0.2239  0.0655  0.2894   892.9523  0.161350 -385.851158 -385.844143 -385.843199 -385.882205  29.195 -1888.596895 -1901.082441 -1911.751349 -1758.824268
66775    gdb_66776              OC12C3C4C3C1OCC24       2.47162    2.219000    1.786200   0.7060   69.34 -0.2266  0.0705  0.2971   843.9044  0.137475 -421.773083 -421.766404 -421.765460 -421.803807  27.540 -1703.270897 -1714.189553 -1723.672469 -1586.410523
66776    gdb_66777            CC12C3C1C1C3C3C2N13       3.36494    2.018430    1.737660   1.9457   75.93 -0.2172  0.0677  0.2849   851.3308  0.150057 -364.742538 -364.736353 -364.735409 -364.772638  26.719 -1808.508548 -1820.626375 -1830.702287 -1684.775069
66777    gdb_66778          CC12C3C1C1C4C(C31)N24       3.29973    2.082570    1.784420   1.4368   76.44 -0.2364  0.0699  0.3064   840.6321  0.149852 -364.743319 -364.737162 -364.736217 -364.773384  26.678 -1808.998633 -1821.134029 -1831.209314 -1685.243190
66778    gdb_66779            CC12C3C4C3C3C1C2C43       3.28315    1.995070    1.717680   0.0963   80.07 -0.2385  0.0834  0.3220   874.3116  0.161625 -348.699733 -348.693451 -348.692507 -348.729862  27.611 -1930.252197 -1943.198335 -1953.867243 -1800.159541
66779    gdb_66780            CC12C3C4C3C3C4C1N23       3.36104    2.038670    1.750870   1.7756   76.05 -0.2158  0.0682  0.2840   848.3046  0.150051 -364.744923 -364.738754 -364.737810 -364.774987  26.759 -1810.005157 -1822.133024 -1832.208936 -1686.249087
66780    gdb_66781            CC12C3C4C3N3C1C2C43       3.39862    2.024920    1.745990   1.6815   76.27 -0.2229  0.0721  0.2950   848.6303  0.150103 -364.738355 -364.732208 -364.731264 -364.768427  26.579 -1805.883678 -1818.025350 -1828.101262 -1682.132628
66781    gdb_66782          CC12C3C4C5C(C1N25)N34       3.44157    2.060590    1.771420   0.3874   72.14 -0.2099  0.0493  0.2592   825.9339  0.138357 -380.785593 -380.779511 -380.778567 -380.815632  25.911 -1686.921777 -1698.215057 -1707.697973 -1569.527393
66782    gdb_66783            OC12C3C1C1C3C3C2N13       3.41538    2.052380    1.766690   2.6176   68.42 -0.2224  0.0577  0.2801   801.5231  0.126421 -400.661331 -400.655520 -400.654576 -400.691035  25.521 -1621.217192 -1631.791974 -1640.681894 -1510.350157
66783    gdb_66784            OC12C3C4C3C3C1C2C43       3.33163    2.027260    1.745690   1.3632   72.42 -0.2325  0.0737  0.3062   824.3666  0.138028 -384.619224 -384.613314 -384.612370 -384.648965  26.421 -1743.398842 -1754.800681 -1764.283597 -1626.177651
66784    gdb_66785            OC12C3C4C3N3C1C2C43       3.44600    2.059560    1.775220   1.1918   68.69 -0.2248  0.0658  0.2905   798.7098  0.126486 -400.657050 -400.651279 -400.650335 -400.686727  25.372 -1618.530826 -1629.130708 -1638.020628 -1507.646848
66785    gdb_66786            CC12C3C4C3C1C1C4N21       2.93414    2.272280    1.849260   1.7535   76.08 -0.2163  0.0717  0.2880   828.1737  0.149962 -364.747323 -364.741166 -364.740222 -364.777328  26.824 -1811.511179 -1823.646576 -1833.722488 -1687.718086
66786    gdb_66787            CC12C3C4C3C1N1C4C21       2.97278    2.234820    1.805990   1.9556   75.95 -0.2164  0.0703  0.2867   835.7157  0.149980 -364.744634 -364.738466 -364.737522 -364.774669  26.796 -1809.823807 -1821.952301 -1832.028213 -1686.049540
66787    gdb_66788          CC12C3C4C3N3C(C13)C24       2.98530    2.230880    1.831990   1.7139   76.21 -0.2356  0.0726  0.3082   831.2672  0.149884 -364.743608 -364.737467 -364.736523 -364.773626  26.687 -1809.179983 -1821.325420 -1831.401332 -1685.395048
66788    gdb_66789          CC12C3C4C5C(C15)C2C34       2.89298    2.217830    1.797130   0.0742   80.07 -0.2369  0.0863  0.3232   855.8630  0.161576 -348.702079 -348.695826 -348.694882 -348.732125  27.674 -1931.724333 -1944.688669 -1955.357577 -1801.579594
66789    gdb_66790          CC12C3C4C5C(C15)N2C34       3.01406    2.278730    1.847480   1.4508   76.34 -0.2256  0.0781  0.3037   824.4925  0.149920 -364.743557 -364.737444 -364.736500 -364.773512  26.752 -1809.147980 -1821.310987 -1831.386899 -1685.323512
66790    gdb_66791          CC12C3C4C5C(C1N34)N25       3.01268    2.289470    1.857550   0.2275   72.21 -0.2097  0.0525  0.2623   808.4976  0.138260 -380.787885 -380.781810 -380.780866 -380.817878  25.981 -1688.360028 -1699.657700 -1709.140616 -1570.936779
66791    gdb_66792            OC12C3C4C3C1N1C4C21       2.99523    2.287550    1.837770   0.6209   68.50 -0.2185  0.0636  0.2821   787.5036  0.126381 -400.666717 -400.660887 -400.659943 -400.696429  25.584 -1624.596956 -1635.159815 -1644.049735 -1513.734941
66792    gdb_66793          OC12C3C4C3N3C(C13)C24       3.00780    2.283620    1.863540   1.5449   68.79 -0.2296  0.0624  0.2920   783.3460  0.126265 -400.665022 -400.659201 -400.658256 -400.694736  25.514 -1623.533328 -1634.101834 -1642.991127 -1512.672568
66793    gdb_66794          OC12C3C4C5C(C15)C2C34       2.92250    2.267140    1.827840   1.3789   72.54 -0.2412  0.0732  0.3144   807.8311  0.137877 -384.624046 -384.618045 -384.617101 -384.653881  26.581 -1746.424690 -1757.769426 -1767.252342 -1629.262485
66794    gdb_66795            CC12C3C4C1C1C2C3N41       3.38072    1.950340    1.950230   1.9950   76.79 -0.2067  0.0470  0.2537   829.2818  0.149605 -364.685406 -364.679346 -364.678402 -364.715401  26.115 -1772.657704 -1784.853969 -1794.929881 -1648.858336
66795    gdb_66796          CC12C3C4C5C(C1N35)N24       3.46158    2.011220    2.004400   0.3462   73.19 -0.1970  0.0290  0.2261   800.8738  0.138130 -380.726366 -380.720423 -380.719479 -380.756302  25.187 -1649.756302 -1661.136805 -1670.619721 -1532.297284
66796    gdb_66797            CC12C3C4C5C3C1C5C24       3.28414    1.925620    1.925420   0.1159   80.83 -0.2515  0.0699  0.3215   853.4822  0.160819 -348.645191 -348.639000 -348.638056 -348.675235  27.195 -1896.026601 -1909.029843 -1919.698751 -1765.880607
66797    gdb_66798            CC12C3C4C5C3C1N5C24       3.37274    1.953230    1.950400   1.8720   76.74 -0.2054  0.0521  0.2575   830.4301  0.149601 -364.685254 -364.679178 -364.678234 -364.715275  26.137 -1772.562323 -1784.748548 -1794.824460 -1648.779270
66798    gdb_66799            CC12C3C4C5C3N1C5C24       3.37308    1.983100    1.980210   1.6737   76.86 -0.2057  0.0543  0.2600   823.2830  0.149566 -364.688247 -364.682190 -364.681246 -364.718217  26.189 -1774.440457 -1786.638605 -1796.714517 -1650.625401
66799    gdb_66800            OC12C3C4C1C1C2C3N41       3.42321    1.988520    1.985610   1.9401   69.27 -0.2157  0.0404  0.2562   779.1730  0.126004 -400.609445 -400.603686 -400.602742 -400.639161  24.967 -1588.658260 -1599.265672 -1608.155592 -1477.798755
66800    gdb_66801            OC12C3C4C5C3C1C5C24       3.32179    1.962830    1.960010   1.2768   73.17 -0.2310  0.0603  0.2913   803.2692  0.137241 -384.569788 -384.563892 -384.562947 -384.599560  26.069 -1712.377307 -1723.787931 -1733.270219 -1595.175569
66801    gdb_66802            OC12C3C4C5C3C1N5C24       3.41030    1.992590    1.989580   0.5183   69.22 -0.2106  0.0476  0.2582   779.8315  0.126101 -400.609762 -400.604035 -400.603091 -400.639443  24.900 -1588.857181 -1599.484673 -1608.374593 -1477.975713
66802    gdb_66803            CC12C3C1N1C4C1C2C34       3.64375    1.801900    1.787730   1.6955   76.56 -0.2357  0.0720  0.3076   862.6121  0.149971 -364.743549 -364.737340 -364.736396 -364.773724  26.640 -1809.142960 -1821.245726 -1831.321638 -1685.456544
66803    gdb_66804          CC12C3C4C5C(C13)C2N45       3.62462    1.791350    1.782620   1.9220   76.25 -0.2163  0.0707  0.2870   865.4426  0.150184 -364.744555 -364.738336 -364.737392 -364.774729  26.682 -1809.774234 -1821.870725 -1831.946637 -1686.087190
66804    gdb_66805          CC12C3C4C5C(C1N45)N23       3.78060    1.819340    1.799540   0.3826   72.39 -0.2091  0.0535  0.2626   841.2804  0.138368 -380.787578 -380.781429 -380.780485 -380.817735  25.938 -1688.167382 -1699.418619 -1708.901535 -1570.847045
66805    gdb_66806          CC12C3C4C5C(C5N13)C24       3.62900    1.827220    1.810070   1.4695   76.64 -0.2348  0.0729  0.3077   857.3801  0.149908 -364.746020 -364.739825 -364.738881 -364.776158  26.700 -1810.693535 -1822.805086 -1832.880998 -1686.983900
66806    gdb_66807          CC12C3C4C5C1C(C23)N45       3.66493    1.783360    1.761320   2.1260   76.21 -0.2172  0.0692  0.2864   867.5558  0.150127 -364.744627 -364.738411 -364.737467 -364.774791  26.710 -1809.819415 -1821.917788 -1831.993700 -1686.126096
66807    gdb_66808            CC12C3C4C5C4C1C5C23       3.56728    1.761240    1.754710   0.1520   80.38 -0.2358  0.0853  0.3211   889.9624  0.161679 -348.701738 -348.695417 -348.694473 -348.731943  27.617 -1931.510353 -1944.432018 -1955.100926 -1801.465387
66808    gdb_66809            CC12C3C4C5C4C1C5N23       3.71986    1.797900    1.767130   1.8230   76.29 -0.2146  0.0718  0.2864   864.8801  0.150006 -364.746947 -364.740695 -364.739751 -364.777156  26.815 -1811.275236 -1823.351019 -1833.426931 -1687.610154
66809    gdb_66810          CC12C3C4C5C4N(C13)C25       3.67978    1.798000    1.783350   1.6440   76.58 -0.2237  0.0737  0.2974   863.8203  0.150062 -364.740529 -364.734324 -364.733380 -364.770703  26.634 -1807.247883 -1819.353159 -1829.429071 -1683.560839
66810    gdb_66811            CC12C3C4C5C4N1C5C23       3.61476    1.841250    1.826060   1.4131   76.73 -0.2245  0.0754  0.2999   853.5564  0.150034 -364.742834 -364.736639 -364.735695 -364.772974  26.673 -1808.694291 -1820.805842 -1830.881754 -1684.985912
66811    gdb_66812            OC12C3C1N1C4C1C2C34       3.71442    1.825070    1.813930   0.8239   68.89 -0.2386  0.0694  0.3080   811.5852  0.126355 -400.664924 -400.659065 -400.658121 -400.694726  25.465 -1623.471832 -1634.016493 -1642.906413 -1512.666293
66812    gdb_66813          OC12C3C4C5C(C13)C2N45       3.69578    1.815430    1.806980   1.1534   68.60 -0.2197  0.0677  0.2874   814.5115  0.126509 -400.665910 -400.660050 -400.659106 -400.695696  25.535 -1624.090556 -1634.634590 -1643.524510 -1513.274977
66813    gdb_66814          OC12C3C4C5C1C(C23)N45       3.74103    1.806000    1.784150   1.9667   68.63 -0.2252  0.0670  0.2922   816.5993  0.126510 -400.666190 -400.660326 -400.659381 -400.695990  25.522 -1624.266258 -1634.807782 -1643.697075 -1513.459464
66814    gdb_66815            OC12C3C4C5C4C1C5C23       3.63650    1.782160    1.779080   1.3404   72.62 -0.2302  0.0812  0.3114   838.8850  0.138088 -384.623523 -384.617546 -384.616602 -384.653369  26.450 -1746.096503 -1757.456299 -1766.939215 -1628.941200
66815    gdb_66816          OC12C3C4C5C4N(C13)C25       3.73020    1.828500    1.817820   0.2784   68.97 -0.2263  0.0660  0.2923   811.4248  0.126624 -400.661877 -400.656095 -400.655151 -400.691595  25.325 -1621.559812 -1632.152792 -1641.042712 -1510.701562
66816    gdb_66817             CC12C3C4C=C1CC2C34       2.67432    2.166380    1.792950   1.3150   84.31 -0.1922 -0.0161  0.1762   875.9636  0.160377 -348.659883 -348.653144 -348.652200 -348.690311  29.119 -1905.245963 -1917.905330 -1928.574238 -1775.340933
66817    gdb_66818             CC12C3C4C=C1CC2N34       2.73436    2.180590    1.813850   0.9518   80.96 -0.2090 -0.0322  0.1768   854.5443  0.148506 -364.698999 -364.692303 -364.691359 -364.729427  28.451 -1781.187434 -1792.984603 -1803.060515 -1657.659777
66818    gdb_66819             CC12C3C4C=C1CN2C34       2.77417    2.203840    1.853140   1.1552   81.23 -0.1939 -0.0129  0.1809   844.6634  0.148469 -364.702826 -364.696030 -364.695085 -364.733283  28.801 -1783.588911 -1795.323329 -1805.398614 -1660.079452
66819    gdb_66820             CC12C3C4N=C1NC2C34       2.77728    2.209040    1.820360   3.8618   75.76 -0.2084 -0.0454  0.1630   833.4853  0.136750 -380.742568 -380.736048 -380.735104 -380.772887  27.709 -1659.923202 -1670.941633 -1680.424549 -1542.704521
66820    gdb_66821             CC12C3C4N=C1OC2C34       2.81515    2.211810    1.845120   3.8567   71.24 -0.2075 -0.0544  0.1531   815.5159  0.123813 -400.620122 -400.613603 -400.612659 -400.650468  27.303 -1595.358174 -1605.488679 -1614.378599 -1484.893999
66821    gdb_66822             CC12C3CC1=CC1C3N21       2.65668    2.250530    1.840620   1.8699   80.45 -0.2050 -0.0299  0.1751   849.4359  0.148735 -364.705608 -364.698984 -364.698039 -364.736006  28.156 -1785.334641 -1797.176991 -1807.252275 -1661.788159
66822    gdb_66823             NC12C3C4N=C1OC2C34       2.83322    2.249580    1.854860   2.8916   67.58 -0.2032 -0.0578  0.1454   789.1232  0.112852 -416.662091 -416.655673 -416.654729 -416.692336  26.948 -1473.089928 -1482.394631 -1490.691555 -1368.939749
66823    gdb_66824             OC12C3C4C=C1CC2C34       2.71813    2.203890    1.831970   1.1373   77.18 -0.2023 -0.0259  0.1764   827.1745  0.136731 -384.585372 -384.578844 -384.577900 -384.615662  28.012 -1722.156407 -1733.170445 -1742.653361 -1605.279719
66824    gdb_66825             OC12C3C4C=C1CC2N34       2.75893    2.230930    1.852150   1.2120   73.68 -0.2150 -0.0369  0.1781   806.3081  0.125118 -400.621444 -400.615152 -400.614208 -400.651482  27.064 -1596.187741 -1606.460691 -1615.350611 -1485.530294
66825    gdb_66826             OC12C3C4N=C1NC2C34       2.82316    2.253500    1.856100   2.9393   68.54 -0.2147 -0.0542  0.1605   784.9116  0.113151 -416.665052 -416.658808 -416.657864 -416.695120  26.546 -1474.947982 -1484.361872 -1492.658796 -1370.686734
66826    gdb_66827             OC12C3C4N=C1OC2C34       2.81766    2.280850    1.873910   2.6558   64.27 -0.2116 -0.0665  0.1451   768.3345  0.099973 -436.540773 -436.534539 -436.533595 -436.570843  26.199 -1409.232729 -1417.764342 -1425.468270 -1311.710301
66827    gdb_66828            CC12C3C4CC(C14)C23O       2.70250    1.879240    1.438770   1.0316   78.88 -0.2284  0.0763  0.3048   972.9200  0.159500 -385.818057 -385.810544 -385.809600 -385.849430  30.861 -1867.825719 -1879.998766 -1890.667674 -1738.257661
66828    gdb_66829            CC12C3C4CC(N14)C23O       2.67502    1.957520    1.470860   2.2551   75.11 -0.2121  0.0698  0.2819   944.2964  0.147971 -401.859484 -401.852084 -401.851140 -401.890807  29.974 -1745.217363 -1756.572139 -1766.648051 -1621.995303
66829    gdb_66830              CC12C3C4CC1C4C23C       2.61002    1.874090    1.417200   0.3201   86.27 -0.2244  0.0955  0.3199  1021.2251  0.182952 -349.896545 -349.888658 -349.887714 -349.928304  32.120 -2053.410878 -2067.126970 -2078.981870 -1910.970100
66830    gdb_66831              CC12C3C4CC1C4C23O       2.66554    1.896340    1.440330   1.1310   78.66 -0.2262  0.0778  0.3040   968.8787  0.159622 -385.817913 -385.810430 -385.809486 -385.849251  30.806 -1867.735358 -1879.927230 -1890.596138 -1738.145337
66831    gdb_66832              CC12C3C4CC1N4C23C       2.58690    1.952750    1.448590   1.7881   82.37 -0.2130  0.0914  0.3044   992.5354  0.171488 -365.938449 -365.930678 -365.929734 -365.970148  31.236 -1931.101844 -1944.001547 -1955.263451 -1795.000790
66832    gdb_66833            CC12C3C4CN(C14)C23C       2.64441    1.939990    1.459440   1.5191   82.37 -0.2120  0.0902  0.3021   986.9855  0.171303 -365.931905 -365.924133 -365.923189 -365.963608  31.293 -1926.995425 -1939.894500 -1951.156404 -1790.896881
66833    gdb_66834              CC12C3C4CN1C4C23O       2.69106    1.969220    1.483480   2.5050   74.84 -0.2127  0.0703  0.2829   934.9843  0.147864 -401.852456 -401.845081 -401.844137 -401.883748  30.010 -1740.807230 -1752.177693 -1762.253605 -1617.565717
66834    gdb_66835            CC12C3C4OC(C14)C23O       2.76547    1.903830    1.448560   1.0962   70.73 -0.2319  0.0737  0.3056   931.6734  0.135494 -421.738615 -421.731371 -421.730427 -421.769836  29.354 -1681.641916 -1692.206030 -1701.688946 -1565.093415
66835    gdb_66836              CC12C3C4OC1C4C23C       2.66671    1.898270    1.426120   1.9857   78.08 -0.2376  0.0843  0.3219   980.2712  0.158978 -385.817622 -385.809975 -385.809030 -385.849280  30.628 -1867.552753 -1879.641714 -1890.309994 -1738.163534
66836    gdb_66837              CC12C3C4OC1C4C23O       2.72445    1.921460    1.449710   1.8452   70.66 -0.2376  0.0694  0.3069   928.0746  0.135509 -421.737372 -421.730104 -421.729160 -421.768642  29.371 -1680.861923 -1691.410976 -1700.893892 -1564.344169
66837    gdb_66838            CC12C3CC4C3C1(C)N24       2.64035    1.952600    1.452460   1.6193   82.43 -0.2178  0.0914  0.3091   988.4495  0.171207 -365.944034 -365.936256 -365.935312 -365.975711  31.372 -1934.606482 -1947.501792 -1958.763696 -1798.491622
66838    gdb_66839            CC12C3N4CC(C14)C23O       2.71823    1.930030    1.457020   1.0564   74.81 -0.2086  0.0692  0.2778   946.9160  0.147906 -401.849598 -401.842202 -401.841257 -401.880932  29.952 -1739.013809 -1750.371095 -1760.446379 -1615.798652
66839    gdb_66840              CC12C3N4CC1C4C23C       2.62364    1.925890    1.434640   1.8012   82.26 -0.2083  0.0804  0.2887   995.3948  0.171367 -365.929198 -365.921418 -365.920473 -365.960937  31.221 -1925.296758 -1938.190813 -1949.452090 -1789.220804
66840    gdb_66841              CC12C3N4CC1C4C23O       2.67994    1.949890    1.458500   0.4739   74.67 -0.2113  0.0703  0.2816   943.1773  0.148013 -401.850038 -401.842679 -401.841734 -401.881331  29.891 -1739.289913 -1750.670416 -1760.745701 -1616.049028
66841    gdb_66842              OC12C3C4CC1C4C23O       2.72020    1.916820    1.458920   2.3234   71.31 -0.2239  0.0702  0.2941   922.4223  0.135937 -421.736813 -421.729672 -421.728728 -421.767772  29.657 -1680.511145 -1691.139893 -1700.622809 -1563.798236
66842    gdb_66843              OC12C3C4OC1C4C23O       2.78724    1.942270    1.469910   1.8483   63.38 -0.2345  0.0638  0.2983   881.1140  0.111857 -457.655878 -457.649003 -457.648059 -457.686682  28.178 -1493.390471 -1502.408403 -1510.705327 -1389.695237
66843    gdb_66844              OC12C3N4CC1C4C23O       2.73559    1.970500    1.477660   1.1725   67.23 -0.2107  0.0634  0.2741   896.6169  0.124331 -437.767910 -437.760900 -437.759955 -437.798807  28.733 -1551.420621 -1561.242392 -1570.131684 -1441.046181
66844    gdb_66845              CC12C3C4C1CC2CN34       2.56653    2.033170    1.789710   1.5198   80.68 -0.2276  0.0866  0.3142   906.8526  0.173629 -365.966013 -365.959194 -365.958250 -365.996649  29.038 -1948.398502 -1961.895593 -1973.157497 -1811.630406
66845    gdb_66846              CC12C3C4C1OC2CN34       2.65261    2.074400    1.820710   1.9717   73.20 -0.2211  0.0651  0.2862   865.0468  0.149582 -401.889555 -401.882993 -401.882049 -401.920047  27.505 -1764.087186 -1775.967814 -1786.043726 -1640.343667
66846    gdb_66847              CC12C3C4CC1CC2C34       2.49739    2.003300    1.775150   0.2677   84.45 -0.2342  0.0948  0.3290   931.8689  0.185422 -349.928395 -349.921468 -349.920524 -349.959066  29.925 -2073.397040 -2087.715540 -2099.570440 -1930.273532
66847    gdb_66848              CC12C3C4CC1CC2N34       2.56039    2.019770    1.792550   1.8710   80.72 -0.2157  0.0841  0.2999   909.4241  0.173659 -365.966137 -365.959296 -365.958351 -365.996776  29.145 -1948.476313 -1961.959599 -1973.220876 -1811.710099
66848    gdb_66849              CC12C3C4CC1OC2C34       2.58264    2.046390    1.803820   1.9022   76.87 -0.2330  0.0768  0.3098   889.5168  0.161421 -385.854120 -385.847447 -385.846503 -385.884654  28.391 -1890.455576 -1903.155731 -1913.824639 -1760.361038
66849    gdb_66850              CC12C3C4CN1CC2N34       2.62222    2.081360    1.863510   0.6925   77.34 -0.2051  0.0719  0.2770   874.8047  0.161810 -381.998548 -381.991831 -381.990886 -382.029112  28.358 -1820.210336 -1832.882253 -1843.550533 -1689.774433
66850    gdb_66851              CC12C3C4OC1CC2C34       2.58902    2.053280    1.822540   1.5245   76.90 -0.2225  0.0907  0.3133   884.6289  0.161205 -385.847450 -385.840752 -385.839807 -385.877991  28.538 -1886.270091 -1898.954558 -1909.622839 -1756.179945
66851    gdb_66852              CC12C3C4OC1CN2C34       2.70175    2.091040    1.869180   0.8798   73.21 -0.2030  0.0766  0.2796   853.4791  0.149487 -401.881906 -401.875357 -401.874413 -401.912335  27.671 -1759.287370 -1771.176155 -1781.252067 -1635.504317
66852    gdb_66853            CC12C3CC1C1C(C3)N21       2.49132    2.069630    1.830610   1.5292   80.52 -0.2218  0.0843  0.3062   903.4372  0.173839 -365.975803 -365.968978 -365.968034 -366.006429  29.073 -1954.541815 -1968.035141 -1979.297045 -1817.767444
66853    gdb_66854            CC12C3CC4C(C1O3)N24       2.57373    2.112950    1.858120   0.4624   73.11 -0.2364  0.0595  0.2959   861.9361  0.149728 -401.899144 -401.892559 -401.891615 -401.929654  27.561 -1770.104370 -1781.970565 -1792.046477 -1646.372145
66854    gdb_66855              OC12C3C4C1CC2CN34       2.56739    2.085140    1.822730   2.1817   73.21 -0.2253  0.0656  0.2909   859.1433  0.149964 -401.887930 -401.881398 -401.880453 -401.918295  27.933 -1763.067484 -1774.966937 -1785.042222 -1639.244271
66855    gdb_66856              OC12C3C4C1NC2CN34       2.62509    2.107770    1.845170   1.1199   69.54 -0.2167  0.0716  0.2883   834.5812  0.138895 -417.931302 -417.924997 -417.924053 -417.961481  26.977 -1641.679633 -1652.832351 -1662.315267 -1524.117077
66856    gdb_66857              OC12C3C4C1OC2CN34       2.65545    2.128680    1.854240   1.3907   65.80 -0.2239  0.0598  0.2837   817.0441  0.125953 -437.811069 -437.804849 -437.803905 -437.841216  26.324 -1578.503282 -1588.820785 -1597.710705 -1467.658210
66857    gdb_66858              OC12C3C4CC1CC2C34       2.50027    2.050590    1.807980   1.0322   76.92 -0.2250  0.0727  0.2978   884.1834  0.161701 -385.851326 -385.844656 -385.843712 -385.881766  28.862 -1888.702316 -1901.404353 -1912.073261 -1758.548792
66858    gdb_66859              OC12C3C4CC1CC2N34       2.55992    2.067480    1.829090   2.2542   73.36 -0.2132  0.0660  0.2792   861.5408  0.149900 -401.888598 -401.882003 -401.881059 -401.919023  28.081 -1763.486660 -1775.346580 -1785.422492 -1639.701097
66859    gdb_66860              OC12C3C4CC1OC2C34       2.58749    2.096600    1.836220   0.6005   69.42 -0.2359  0.0674  0.3033   841.6113  0.137815 -421.776629 -421.770294 -421.769349 -421.806829  27.208 -1705.496043 -1716.630563 -1726.112852 -1588.306855
66860    gdb_66861              OC12C3C4OC1CC2C34       2.59481    2.102230    1.852690   1.5289   69.46 -0.2264  0.0616  0.2880   837.7313  0.137471 -421.768513 -421.762074 -421.761129 -421.798822  27.457 -1700.403180 -1711.472439 -1720.954728 -1583.282391
66861    gdb_66862           CC12C3C=C4CC(C13)C24       3.54452    1.759630    1.574120   1.4351   84.80 -0.1914 -0.0153  0.1761   924.9362  0.160523 -348.659454 -348.652683 -348.651739 -348.689993  29.000 -1904.976762 -1917.616048 -1928.284956 -1775.141385
66862    gdb_66863           CC12C3C=C4CC(C14)N23       3.63373    1.812660    1.608190   0.8590   81.57 -0.2077 -0.0311  0.1767   894.4806  0.148522 -364.701266 -364.694526 -364.693582 -364.731793  28.433 -1782.609997 -1794.379556 -1804.455468 -1659.144464
66863    gdb_66864           CC12C3C=C4CN(C13)C24       3.58868    1.820380    1.609600   1.4456   81.83 -0.1932 -0.0127  0.1805   894.3049  0.148604 -364.700206 -364.693328 -364.692383 -364.730835  28.717 -1781.944837 -1793.627800 -1803.703084 -1658.543310
66864    gdb_66865           CC12C3N=C4NC(C13)C24       3.71425    1.788130    1.590840   3.9437   76.26 -0.2093 -0.0446  0.1647   881.3656  0.136758 -380.741629 -380.735049 -380.734105 -380.772079  27.695 -1659.333971 -1670.314751 -1679.797667 -1542.197494
66865    gdb_66866           CC12C3N=C4OC(C13)C24       3.72644    1.811110    1.598500   4.0338   71.44 -0.2078 -0.0541  0.1537   861.4711  0.123794 -400.618675 -400.612107 -400.611163 -400.649133  27.302 -1594.450168 -1604.549926 -1613.439846 -1484.056275
66866    gdb_66867           OC12C3C=C4CC(C13)C24       3.60238    1.786050    1.593350   0.3496   77.18 -0.1932 -0.0207  0.1725   873.0344  0.136843 -384.579429 -384.572961 -384.572017 -384.609651  27.910 -1718.427121 -1729.478810 -1738.961726 -1601.507762
66867    gdb_66868           OC12C3C=C4CN(C13)C24       2.96216    1.633910    1.316170   2.7523   79.96 -0.2323 -0.0466  0.1857   985.5601  0.124574 -400.727019 -400.719591 -400.718646 -400.758549  29.439 -1662.437003 -1671.997103 -1680.886395 -1552.715800
66868    gdb_66869           OC12C3N=C4NC(C13)C24       3.77643    1.814830    1.610220   2.9777   68.60 -0.2100 -0.0503  0.1597   829.6545  0.112976 -416.659754 -416.653467 -416.652523 -416.689900  26.627 -1471.623439 -1481.010346 -1489.307270 -1367.411137
66869    gdb_66870           OC12C3N=C4OC(C13)C24       3.78795    1.839480    1.618250   2.9801   63.84 -0.2096 -0.0601  0.1494   809.8709  0.100000 -436.536276 -436.530004 -436.529060 -436.566426  26.224 -1406.410821 -1414.918588 -1422.622516 -1308.938593
66870    gdb_66871             CC12C3C=C4CC1C4C23       3.02432    1.910090    1.695080   1.5565   84.83 -0.1897 -0.0165  0.1731   900.1851  0.160597 -348.658342 -348.651576 -348.650632 -348.688902  28.912 -1904.278972 -1916.921396 -1927.590304 -1774.456773
66871    gdb_66872             CC12C3C=C4CC1C4N23       3.14762    1.948260    1.695690   2.2125   80.79 -0.2022 -0.0306  0.1717   877.0228  0.148915 -364.703478 -364.696817 -364.695873 -364.734003  28.022 -1783.998047 -1795.817179 -1805.893091 -1660.531259
66872    gdb_66873             CC12C3C=C4CN1C4C23       2.98506    2.030860    1.777730   1.6009   82.17 -0.1909 -0.0140  0.1769   860.7161  0.148720 -364.700562 -364.693697 -364.692753 -364.731264  28.493 -1782.168231 -1793.859351 -1803.935263 -1658.812511
66873    gdb_66874             CC12C3N=C4NC1C4C23       3.08801    1.959660    1.758570   3.7071   76.39 -0.2080 -0.0457  0.1623   852.7116  0.136809 -380.741559 -380.734991 -380.734047 -380.772007  27.636 -1659.290046 -1670.278356 -1679.761272 -1542.152313
66874    gdb_66875             CC12C3N=C4OC1C4C23       3.09921    1.978820    1.771740   3.7936   71.63 -0.2071 -0.0552  0.1520   834.3456  0.123821 -400.618537 -400.611970 -400.611026 -400.649014  27.243 -1594.363572 -1604.463957 -1613.353877 -1483.981601
66875    gdb_66876             NC12C3N=C4CC1N4C23       3.17921    1.995600    1.763980   2.7479   71.72 -0.2145 -0.0330  0.1815   825.1749  0.126024 -396.806903 -396.800405 -396.799461 -396.837300  27.208 -1551.689822 -1561.832878 -1570.722798 -1440.897461
66876    gdb_66877             NC12C3N=C4NC1C4C23       3.13730    1.969360    1.771870   3.8600   72.97 -0.2047 -0.0432  0.1615   825.9142  0.125489 -396.784376 -396.777789 -396.776845 -396.814858  27.743 -1537.553927 -1547.641134 -1556.531054 -1426.814904
66877    gdb_66878             OC12C3C=C4CC1C4C23       3.08114    1.936030    1.714480   1.3223   77.30 -0.1903 -0.0201  0.1702   851.3392  0.137048 -384.579551 -384.573173 -384.572229 -384.609681  27.702 -1718.503678 -1729.611842 -1739.094758 -1601.526587
66878    gdb_66879             OC12C3N=C4CC1N4C23       3.20743    2.004880    1.764600   2.0809   67.98 -0.2148 -0.0385  0.1763   804.8252  0.113676 -416.684139 -416.678021 -416.677077 -416.714131  25.955 -1486.925246 -1496.418202 -1504.715126 -1382.616308
66879    gdb_66880             OC12C3N=C4NC1C4C23       3.15029    1.985550    1.781360   2.3925   68.94 -0.2094 -0.0490  0.1605   804.0464  0.113313 -416.662853 -416.656718 -416.655774 -416.692829  26.345 -1473.568090 -1483.050378 -1491.347302 -1369.249111
66880    gdb_66881             OC12C3N=C4OC1C4C23       3.16397    2.003240    1.792590   2.4139   64.19 -0.2090 -0.0581  0.1509   786.1884  0.100321 -436.539114 -436.532978 -436.532034 -436.569119  25.952 -1408.191692 -1416.784800 -1424.488728 -1310.628475
66881    gdb_66882            CC12C3C(N=CN13)C2=O       2.67968    2.071470    1.454210   2.9229   68.72 -0.2344 -0.0356  0.1988   894.0133  0.112896 -416.781443 -416.774375 -416.773430 -416.812814  27.241 -1547.984382 -1556.881204 -1565.177501 -1444.540778
66882    gdb_66883            CC12C3C=CC(C13)C2=O       2.64137    1.959850    1.398850   3.1410   76.59 -0.2158 -0.0099  0.2059   949.9323  0.136449 -384.688574 -384.681236 -384.680292 -384.720114  29.091 -1786.916591 -1797.422347 -1806.905263 -1670.824289
66883    gdb_66884            CC12C3C=CC(N13)C2=O       2.71430    1.987230    1.407790   2.6351   73.09 -0.2212 -0.0301  0.1910   928.0417  0.124684 -400.731074 -400.723806 -400.722862 -400.762646  28.266 -1664.981552 -1674.642053 -1683.531973 -1555.286704
66884    gdb_66885            CC12C3C=CN(C13)C2=O       2.64888    2.062260    1.449480   3.8756   72.50 -0.2191 -0.0197  0.1994   914.4873  0.124573 -400.727503 -400.720276 -400.719332 -400.758981  28.287 -1662.740718 -1672.426947 -1681.316867 -1552.986884
66885    gdb_66886            CC12C3N=CN(C13)C2=N       2.65195    2.096890    1.463050   1.9249   73.59 -0.2428 -0.0298  0.2130   906.8758  0.125490 -396.887462 -396.880333 -396.879389 -396.918786  27.975 -1602.241320 -1611.988417 -1620.878337 -1492.030659
66886    gdb_66887            CC12C3N=CN(C13)C2=O       2.66949    2.097430    1.466930   3.1831   68.46 -0.2465 -0.0402  0.2062   889.8403  0.113190 -416.787261 -416.780191 -416.779247 -416.818683  27.139 -1551.635229 -1560.530797 -1568.827721 -1448.223629
66887    gdb_66888            NC12C3N=CN(C13)C2=N       2.66144    2.134120    1.477410   0.9494   69.95 -0.2434 -0.0301  0.2133   878.1452  0.114783 -412.932954 -412.926074 -412.925130 -412.963921  27.523 -1482.183788 -1491.197955 -1499.494879 -1378.126481
66888    gdb_66889            NC12C3N=CN(C13)C2=O       2.67932    2.135390    1.479630   2.3898   64.95 -0.2434 -0.0394  0.2040   861.1839  0.102470 -432.832913 -432.826120 -432.825175 -432.863901  26.729 -1431.678099 -1439.858306 -1447.561607 -1334.371533
66889    gdb_66890            OC12C3C=CC(C13)C2=O       2.63192    2.008080    1.415100   3.4716   69.15 -0.2142 -0.0156  0.1986   903.1014  0.112602 -420.607233 -420.600150 -420.599206 -420.638503  28.055 -1599.541149 -1608.429186 -1616.726110 -1496.394357
66890    gdb_66891            OC12C3C=CN(C13)C2=N       2.68653    2.097430    1.462130   1.6232   70.46 -0.2228 -0.0116  0.2112   882.2411  0.113297 -416.749076 -416.742191 -416.741246 -416.780031  27.846 -1527.673798 -1536.685455 -1544.981751 -1423.969151
66891    gdb_66892            OC12C3C=CN(C13)C2=O       2.65142    2.111190    1.464610   4.0219   65.13 -0.2174 -0.0255  0.1919   867.4198  0.100848 -436.646036 -436.639143 -436.638199 -436.677101  27.155 -1475.286209 -1483.404293 -1491.108221 -1378.388152
66892    gdb_66893            OC12C3N=CN(C13)C2=N       2.71482    2.130480    1.484430   1.9711   66.41 -0.2454 -0.0337  0.2116   857.0900  0.101908 -432.808409 -432.801700 -432.800756 -432.839268  26.681 -1416.301618 -1424.534536 -1432.238464 -1318.914104
66893    gdb_66894            OC12C3N=CN(C13)C2=O       2.66771    2.152090    1.483610   2.7418   61.24 -0.2446 -0.0466  0.1980   842.9454  0.089464 -452.705624 -452.698911 -452.697967 -452.736604  25.966 -1364.074044 -1371.415899 -1378.526831 -1273.500023
66894    gdb_66895            CC12C3C=CC1C(=O)C23       2.34702    1.951090    1.477790   3.5304   76.79 -0.2162 -0.0116  0.2046   952.9607  0.136518 -384.688696 -384.681440 -384.680496 -384.720120  29.075 -1786.993147 -1797.550359 -1807.033275 -1670.828054
66895    gdb_66896            CC12C3C=CC1C(=O)N23       2.36952    2.056990    1.526720   4.2672   72.85 -0.2362 -0.0274  0.2088   917.4525  0.124703 -400.734662 -400.727512 -400.726568 -400.765980  28.347 -1667.233055 -1676.967602 -1685.857522 -1557.378819
66896    gdb_66897            CC12C3C=CN1C(=O)C23       2.54245    1.967050    1.546740   4.0620   72.72 -0.2210 -0.0205  0.2005   910.7556  0.124636 -400.730552 -400.723441 -400.722497 -400.761819  28.291 -1664.653993 -1674.413013 -1683.302933 -1554.767754
66897    gdb_66898              CC12C3N1C=NC2C3=O       2.55176    1.952770    1.522090   3.3211   68.86 -0.2348 -0.0370  0.1978   901.2281  0.113063 -416.781098 -416.774124 -416.773180 -416.812340  27.178 -1547.767891 -1556.723700 -1565.020624 -1444.243339
66898    gdb_66899            CC12C3N=CN1C(=N)C23       2.56072    1.989920    1.547420   2.5165   74.06 -0.2451 -0.0296  0.2155   908.2576  0.125542 -396.890080 -396.883012 -396.882068 -396.921323  27.979 -1603.884139 -1613.669514 -1622.559434 -1493.622650
66899    gdb_66900            CC12C3N=CN1C(=O)C23       2.55658    2.011100    1.551620   3.5004   68.77 -0.2490 -0.0405  0.2085   888.6642  0.113255 -416.790218 -416.783251 -416.782306 -416.821459  27.138 -1553.490773 -1562.450974 -1570.747271 -1449.965594
66900    gdb_66901            OC12C3C=CC1C(=O)C23       2.39984    1.973470    1.493590   4.0347   69.51 -0.2215 -0.0161  0.2054   904.4509  0.112938 -420.608276 -420.601424 -420.600480 -420.639254  27.810 -1600.195641 -1609.228633 -1617.525557 -1496.865616
66901    gdb_66902              CC12C3C=CC1C=CC23       2.40145    2.051530    1.748480   0.2206   84.06 -0.2183  0.0160  0.2342   915.6369  0.161373 -348.758036 -348.751015 -348.750071 -348.788816  29.644 -1966.837854 -1979.320263 -1989.989171 -1837.153707
66902    gdb_66903              CC12C3C=CC1N=CN23       2.56740    2.105400    1.807940   2.0536   75.72 -0.2384 -0.0118  0.2266   861.6480  0.137979 -380.857497 -380.850646 -380.849702 -380.888211  27.962 -1732.042184 -1742.852909 -1752.335825 -1615.071369
66903    gdb_66904              CC12C3N=CN1C=NC23       2.59906    2.178320    1.854770   1.7543   70.76 -0.2306 -0.0276  0.2030   831.3444  0.126399 -396.905215 -396.898587 -396.897643 -396.935835  26.748 -1613.381487 -1623.442967 -1632.332887 -1502.729060
66904    gdb_66905              OC12C3C=CC1C=CC23       2.42620    2.101520    1.763880   1.2805   77.06 -0.2231  0.0135  0.2367   868.7926  0.137743 -384.680858 -384.674170 -384.673226 -384.711277  28.529 -1782.074732 -1792.988368 -1802.471284 -1665.278992
66905    gdb_66906            CC12C3CC(=CC1=O)C23       2.73970    1.966560    1.341210   3.8318   80.92 -0.2322 -0.0715  0.1607   955.1917  0.135473 -384.621443 -384.614045 -384.613101 -384.652992  29.398 -1744.791285 -1755.259390 -1764.742306 -1628.704630
66906    gdb_66907            CC12C3CC(=CC1=O)N23       2.81155    2.008280    1.363360   3.6195   77.11 -0.2427 -0.0730  0.1697   928.9420  0.124147 -400.678879 -400.671670 -400.670726 -400.710301  28.299 -1632.228720 -1641.926244 -1650.816164 -1522.439745
66907    gdb_66908              CC12C3N1CC3=CC2=O       2.74676    2.025790    1.369560   2.9370   77.86 -0.2352 -0.0814  0.1538   926.5417  0.123501 -400.654607 -400.647236 -400.646292 -400.686181  28.829 -1616.997822 -1626.593689 -1635.483609 -1507.304228
66908    gdb_66909            CC12C3NC(=CC1=O)C23       2.76900    1.987180    1.350540   4.2310   77.32 -0.2363 -0.0830  0.1533   931.8775  0.123391 -400.640456 -400.633094 -400.632150 -400.671998  29.032 -1608.117942 -1617.719457 -1626.609377 -1498.404268
66909    gdb_66910            OC12C3CC(=CC1=O)C23       2.93288    1.968980    1.367820   3.1544   74.34 -0.2404 -0.0783  0.1621   901.5370  0.112033 -420.548434 -420.541540 -420.540596 -420.579396  27.888 -1562.644247 -1571.650884 -1579.947808 -1459.304182
66910    gdb_66911            OC12C3NC(=CC1=O)C23       2.97420    1.989860    1.380210   3.1834   70.93 -0.2424 -0.0887  0.1538   877.2615  0.099995 -436.568042 -436.561190 -436.560246 -436.598985  27.488 -1426.344272 -1434.488084 -1442.192012 -1329.369659
66911    gdb_66912           CC12C3CC(C)(C13)C2=O       2.60624    1.741370    1.280000   3.2226   79.79 -0.2282  0.0149  0.2431  1051.6709  0.158176 -385.876959 -385.868421 -385.867477 -385.909643  32.722 -1904.787254 -1916.317105 -1926.986013 -1776.041860
66912    gdb_66913           CC12C3CC(C)(N13)C2=O       2.59076    1.789480    1.318460   2.6645   76.53 -0.2396 -0.0067  0.2329  1021.7125  0.146531 -401.927740 -401.919284 -401.918340 -401.960454  31.851 -1788.048617 -1798.740743 -1808.816655 -1665.699423
66913    gdb_66914           CC12C3CC(O)(C13)C2=O       2.64455    1.767620    1.290180   4.4823   72.67 -0.2319  0.0092  0.2411  1003.4170  0.134655 -421.798401 -421.790288 -421.789344 -421.830582  31.441 -1719.158169 -1729.176978 -1738.659894 -1603.212076
66914    gdb_66915             CC12C3N1CC3(C)C2=O       2.66593    1.756780    1.288180   2.1501   76.19 -0.2287 -0.0024  0.2263  1029.6487  0.146325 -401.913113 -401.904678 -401.903734 -401.945770  31.891 -1778.870043 -1789.575347 -1799.651259 -1656.485081
66915    gdb_66916             CC12C3N1CC3(O)C2=O       2.70051    1.785770    1.299940   3.2561   69.20 -0.2310 -0.0080  0.2230   980.8160  0.122880 -437.834537 -437.826562 -437.825618 -437.866656  30.535 -1593.229663 -1602.445888 -1611.335808 -1483.622039
66916    gdb_66917           CC12C3OC(C)(C13)C2=O       2.72811    1.757200    1.287910   3.2560   72.42 -0.2224  0.0023  0.2248  1012.3824  0.133548 -421.788583 -421.780204 -421.779260 -421.821231  31.533 -1712.997286 -1722.849177 -1732.332093 -1597.344240
66917    gdb_66918             CC12CC3C1C3(O)C2=O       2.61280    1.763210    1.296790   3.4110   72.39 -0.2281  0.0077  0.2359  1001.7765  0.134461 -421.794821 -421.786610 -421.785666 -421.827134  31.577 -1716.911687 -1726.869000 -1736.351916 -1601.048425
66918    gdb_66919             CC12NC3C1C3(O)C2=O       2.68879    1.779800    1.302690   3.7725   68.80 -0.2175  0.0050  0.2226   978.3791  0.122875 -437.824701 -437.816618 -437.815674 -437.856893  30.960 -1587.057485 -1596.205938 -1605.095858 -1477.495668
66919    gdb_66920             CC12OC3C1C3(O)C2=O       2.73050    1.784970    1.304480   2.9516   64.97 -0.2200 -0.0046  0.2154   961.9887  0.109833 -457.705545 -457.697499 -457.696555 -457.737785  30.397 -1524.556961 -1532.840080 -1541.137004 -1421.762829
66920    gdb_66921           OC12C3CC(O)(C13)C2=O       2.64999    1.791330    1.307360   4.6089   65.31 -0.2322  0.0015  0.2336   953.9053  0.110843 -457.715614 -457.707798 -457.706853 -457.747462  30.352 -1530.875349 -1539.302795 -1547.599091 -1427.835234
66921    gdb_66922              CC1(C)C2CC3C2C13O       2.17423    1.895230    1.494350   1.0992   81.27 -0.2362  0.0730  0.3092  1019.5755  0.181572 -387.041507 -387.032880 -387.031936 -387.073758  34.919 -2007.699985 -2020.951093 -2032.805993 -1865.311918
66922    gdb_66923              CC1(C)C2OC3C2C13O       2.19110    1.944870    1.526020   0.8616   73.52 -0.2175  0.0655  0.2830   975.1399  0.157192 -422.956038 -422.947584 -422.946640 -422.988230  33.590 -1817.734186 -1829.316119 -1839.985027 -1688.424034
66923    gdb_66924              CC1(C)N2CC3C2C13O       2.18006    1.972940    1.519580   2.1133   77.90 -0.2160  0.0683  0.2843   990.4723  0.169892 -403.071060 -403.062591 -403.061647 -403.103185  34.085 -1877.640587 -1890.101661 -1901.363565 -1741.550828
66924    gdb_66925              CC1(O)C2CC3C2C13O       2.24880    1.926710    1.513500   1.8393   74.13 -0.2273  0.0676  0.2948   972.1083  0.158107 -422.969856 -422.961556 -422.960612 -423.001832  33.601 -1826.405105 -1838.083675 -1848.752583 -1696.959411
66925    gdb_66926              CC1(O)C2OC3C2C13O       2.26054    1.977410    1.548320   1.9860   66.54 -0.2245  0.0576  0.2821   927.9765  0.133759 -458.883481 -458.875383 -458.874439 -458.915355  32.229 -1635.870782 -1645.898376 -1655.381292 -1519.476020
66926    gdb_66927            CC12C3C(CN13)C2(C)C       2.17684    1.889340    1.502120   1.6562   84.90 -0.2302  0.0819  0.3120  1039.8043  0.193466 -367.158875 -367.150061 -367.149117 -367.191367  35.235 -2069.078523 -2083.100839 -2095.548735 -1920.104121
66927    gdb_66928            CC12C3C(CN13)C2(C)O       2.23321    1.942200    1.526220   2.8996   78.05 -0.2303  0.0675  0.2978   991.2011  0.169814 -403.091107 -403.082537 -403.081593 -403.123370  34.075 -1890.220260 -1902.617956 -1913.879860 -1754.217097
66928    gdb_66929            CC12C3CC(C13)C2(C)C       2.12485    1.884030    1.474530   0.2798   88.68 -0.2386  0.0881  0.3266  1066.0030  0.205167 -351.119174 -351.110277 -351.109333 -351.151657  36.067 -2192.769960 -2207.629373 -2220.670265 -2037.412536
66929    gdb_66930            CC12C3CC(C13)C2(C)O       2.18091    1.920520    1.485540   1.0177   81.74 -0.2370  0.0774  0.3144  1020.9223  0.181380 -387.046738 -387.038015 -387.037071 -387.079108  35.024 -2010.982485 -2024.173352 -2036.028252 -1868.669091
66930    gdb_66931            CC12C3CC(N13)C2(C)C       2.16997    1.914810    1.481170   1.6559   84.74 -0.2345  0.0834  0.3179  1043.2545  0.193825 -367.171625 -367.162823 -367.161879 -367.204107  35.120 -2077.079263 -2091.109109 -2103.557005 -1928.098586
66931    gdb_66932            CC12C3CC(N13)C2(C)O       2.22951    1.954380    1.491050   2.6347   77.90 -0.2351  0.0711  0.3062   998.4372  0.169847 -403.097041 -403.088376 -403.087432 -403.129451  34.147 -1893.943899 -1906.281981 -1917.543885 -1758.032979
66932    gdb_66933            CC12C3CN(C13)C2(C)C       2.12808    1.965850    1.501900   1.6821   85.09 -0.2172  0.0870  0.3041  1036.1972  0.193491 -367.149420 -367.140658 -367.139714 -367.181803  35.274 -2063.145426 -2077.200372 -2089.648268 -1914.102625
66933    gdb_66934            CC12C3OC(C13)C2(C)C       2.14176    1.932070    1.507340   1.7973   80.95 -0.2226  0.0785  0.3012  1021.2992  0.180710 -387.034864 -387.026096 -387.025152 -387.067339  34.814 -2003.531443 -2016.694072 -2028.548972 -1861.283938
66934    gdb_66935            CC12C3OC(C13)C2(C)O       2.19340    1.970200    1.519690   0.7852   74.01 -0.2218  0.0697  0.2916   976.5389  0.157085 -422.961159 -422.952623 -422.951679 -422.993463  33.658 -1820.947659 -1832.478137 -1843.147045 -1691.707788
66935    gdb_66936            CC12C3C(CN13)C21CC1       2.51814    1.907020    1.397760   1.5746   82.62 -0.2277  0.0908  0.3185  1005.9379  0.171359 -365.932748 -365.925005 -365.924060 -365.964437  31.485 -1927.524415 -1940.441688 -1951.702965 -1791.417086
66936    gdb_66937            CC12C3C(CN13)C21CN1       2.53746    1.943360    1.411390   1.7437   78.94 -0.2349  0.0722  0.3071   979.7755  0.160280 -381.976482 -381.968896 -381.967952 -382.008091  30.510 -1806.363723 -1818.490334 -1829.159242 -1676.583566
66937    gdb_66938            CC12C3C(CN13)C21CO1       2.55714    1.961990    1.416490   2.3951   75.22 -0.2395  0.0876  0.3271   962.0981  0.147581 -401.860542 -401.853050 -401.852106 -401.892130  29.744 -1745.881268 -1757.178312 -1767.254224 -1622.825498
66938    gdb_66939            CC12C3CC(C13)C21CC1       2.43773    1.902310    1.375730   0.3818   86.36 -0.2321  0.0940  0.3261  1032.8128  0.183027 -349.892734 -349.884885 -349.883941 -349.924456  32.353 -2051.019442 -2064.759379 -2076.614279 -1908.555446
66939    gdb_66940            CC12C3CC(C13)C21CO1       2.51428    1.926330    1.385770   1.7081   78.89 -0.2420  0.0980  0.3400   990.9121  0.159144 -385.818038 -385.810413 -385.809468 -385.849687  30.690 -1867.813796 -1879.916563 -1890.584843 -1738.418931
66940    gdb_66941            CC12C3CC(N13)C21CC1       2.50528    1.916590    1.380380   1.6248   82.50 -0.2278  0.0856  0.3134  1011.8162  0.171597 -365.944617 -365.936856 -365.935911 -365.976348  31.430 -1934.972320 -1947.878297 -1959.139574 -1798.891345
66941    gdb_66942            CC12C3CC(N13)C21CN1       2.54537    1.933390    1.388070   2.5632   78.90 -0.2260  0.0691  0.2951   987.8066  0.160406 -381.985208 -381.977599 -381.976655 -382.016855  30.499 -1811.839366 -1823.951545 -1834.620453 -1682.083055
66942    gdb_66943            CC12C3CC(N13)C21CO1       2.58647    1.944040    1.392100   2.8781   75.25 -0.2406  0.0795  0.3201   969.4950  0.147634 -401.867938 -401.860410 -401.859466 -401.899571  29.779 -1750.522324 -1761.796778 -1771.872690 -1627.494792
66943    gdb_66944            CC12C3CN(C13)C21CC1       2.45322    1.982180    1.404680   1.7803   82.68 -0.2180  0.0902  0.3082  1001.4621  0.171240 -365.923145 -365.915426 -365.914482 -365.954752  31.582 -1921.498446 -1934.430779 -1945.692683 -1785.339661
66944    gdb_66945            CC12C3OC(C13)C21CC1       2.47523    1.928420    1.391180   1.8512   78.81 -0.2232  0.0803  0.3035   993.4389  0.158668 -385.804335 -385.796645 -385.795701 -385.836056  31.016 -1859.215041 -1871.277019 -1881.945927 -1729.865355
66945    gdb_66946            CC12C3OC(C13)C21CN1       2.51307    1.943990    1.398340   2.4581   75.04 -0.2217  0.0669  0.2885   969.6325  0.147580 -401.844836 -401.837325 -401.836381 -401.876428  30.048 -1736.025611 -1747.310733 -1757.386645 -1612.972351
66946    gdb_66947            CC12C3OC(C13)C21CO1       2.54721    1.954040    1.401380   1.3263   71.27 -0.2279  0.0693  0.2972   951.8485  0.134769 -421.727417 -421.719962 -421.719018 -421.759047  29.356 -1674.615071 -1685.046780 -1694.529696 -1558.323220
66947    gdb_66948            OC12C3CC(C13)C21CC1       2.51644    1.906410    1.398420   1.3857   79.00 -0.2272  0.0692  0.2964   984.8350  0.159556 -385.814935 -385.807454 -385.806510 -385.846306  31.062 -1865.866636 -1878.059763 -1888.728671 -1736.297323
66948    gdb_66949            OC12C3CC(C13)C21CN1       2.54932    1.924440    1.404590   0.9354   75.23 -0.2289  0.0523  0.2812   961.5329  0.148436 -401.855806 -401.848461 -401.847517 -401.887105  30.132 -1742.909385 -1754.298673 -1764.374585 -1619.672265
66949    gdb_66950            OC12C3CC(C13)C21CO1       2.60978    1.928630    1.410690   0.9487   71.44 -0.2340  0.0739  0.3079   942.1695  0.135731 -421.739962 -421.732749 -421.731805 -421.771205  29.335 -1682.487171 -1693.070738 -1702.553654 -1565.952475
66950    gdb_66951            OC12C3CN(C13)C21CC1       2.53339    1.979450    1.425090   0.9975   75.41 -0.2208  0.0641  0.2849   954.6010  0.147756 -401.844484 -401.837147 -401.836202 -401.875726  30.259 -1735.804728 -1747.199037 -1757.274321 -1612.531840
66951    gdb_66952            OC12C3OC(C13)C21CC1       2.55537    1.932370    1.413140   2.6349   71.56 -0.2251  0.0588  0.2839   946.0283  0.135219 -421.725527 -421.718244 -421.717300 -421.756840  29.672 -1673.429079 -1683.968720 -1693.451636 -1556.938308
66952    gdb_66953            OC12C3OC(C13)C21CN1       2.58864    1.949970    1.419500   2.3587   67.80 -0.2241  0.0424  0.2665   922.8930  0.124070 -437.765287 -437.758148 -437.757204 -437.796511  28.750 -1549.774665 -1559.515487 -1568.405407 -1439.605420
66953    gdb_66954            OC12C3OC(C13)C21CO1       2.64266    1.956790    1.426220   0.9392   63.94 -0.2315  0.0552  0.2867   903.4551  0.111354 -457.648561 -457.641544 -457.640600 -457.679736  27.973 -1488.798988 -1497.727814 -1506.024738 -1385.336559
66954    gdb_66955             CC12C3C(CN13)C2C#C       2.89874    1.610020    1.211480   1.0525   81.61 -0.2347  0.0463  0.2810  1050.8994  0.147005 -364.714330 -364.706375 -364.705431 -364.746429  31.456 -1790.807775 -1801.814910 -1811.890822 -1668.328685
66955    gdb_66956             CC12C3C(CN13)C2C#N       2.89580    1.627750    1.220450   2.8499   76.26 -0.2553  0.0262  0.2814  1023.4372  0.136757 -380.822107 -380.814519 -380.813574 -380.854040  29.338 -1709.834641 -1720.182892 -1729.665180 -1593.628759
66956    gdb_66957             CC12C3CC(C13)C2C#C       2.50904    1.690890    1.267270   0.8340   84.90 -0.2423  0.0462  0.2885  1058.9926  0.158840 -348.676136 -348.668081 -348.667137 -348.708298  32.272 -1915.444867 -1927.278432 -1937.947340 -1786.627937
66957    gdb_66958             CC12C3CC(C13)C2C#N       2.51150    1.710990    1.277450   4.2712   79.40 -0.2643  0.0258  0.2901  1031.6033  0.148615 -364.784971 -364.777277 -364.776333 -364.816974  30.162 -1835.135638 -1846.306553 -1856.382465 -1712.596308
66958    gdb_66959             CC12C3CC(C1C#C)N23       2.58591    1.683690    1.265740   1.2397   80.82 -0.2460  0.0372  0.2832  1041.6283  0.147357 -364.727605 -364.719627 -364.718683 -364.759811  31.340 -1799.137956 -1810.130659 -1820.206571 -1676.726011
66959    gdb_66960             CC12C3CC(C1C#N)N23       2.58693    1.703970    1.276030   2.3842   75.56 -0.2634  0.0157  0.2791  1014.1834  0.137084 -380.834996 -380.827380 -380.826436 -380.867028  29.259 -1717.922604 -1728.253285 -1737.736201 -1601.778846
66960    gdb_66961             CC12C3CN(C13)C2C#C       2.56572    1.725260    1.286020   1.9692   81.33 -0.2248  0.0278  0.2527  1031.0740  0.147025 -364.702143 -364.694197 -364.693253 -364.734230  31.479 -1783.160322 -1794.173105 -1804.249017 -1660.673703
66961    gdb_66962             CC12C3CN(C13)C2C#N       2.56935    1.745950    1.297490   4.3969   75.82 -0.2460  0.0062  0.2522  1003.8112  0.136754 -380.808823 -380.801234 -380.800290 -380.840740  29.404 -1701.498811 -1711.846435 -1721.329351 -1585.282889
66962    gdb_66963             CC12C3NC(C13)C2C#N       2.56362    1.717620    1.280640   5.5272   75.99 -0.2303  0.0250  0.2553  1012.3719  0.137119 -380.814086 -380.806503 -380.805559 -380.846021  29.503 -1704.801391 -1715.152779 -1724.635695 -1588.596764
66963    gdb_66964             CC12C3OC(C13)C2C#C       2.57446    1.719620    1.280760   2.0857   77.49 -0.2302  0.0381  0.2683  1019.1766  0.134416 -384.587647 -384.579762 -384.578818 -384.619794  30.917 -1723.583990 -1733.746499 -1743.229415 -1607.872586
66964    gdb_66965             CC12C3OC(C13)C2C#N       2.57872    1.740400    1.290920   5.2129   72.06 -0.2506  0.0165  0.2672   992.0767  0.124201 -400.695545 -400.688036 -400.687092 -400.727493  28.805 -1642.686785 -1652.196056 -1661.085976 -1533.227880
66965    gdb_66966             NC12C3CN(C13)C2C#N       2.62212    1.743390    1.309680   5.4609   72.16 -0.2393  0.0100  0.2493   977.0339  0.125385 -396.850974 -396.843276 -396.842332 -396.883244  29.483 -1579.344772 -1588.734816 -1597.624736 -1469.727734
66966    gdb_66967             NC12C3NC(C13)C2C#N       2.61601    1.715810    1.292600   6.6072   72.45 -0.2223  0.0287  0.2510   985.9945  0.125805 -396.855907 -396.848269 -396.847325 -396.888006  29.549 -1582.440274 -1591.867969 -1600.757889 -1472.715932
66967    gdb_66968             NC12C3OC(C13)C2C#N       2.63305    1.739010    1.303960   6.2244   68.54 -0.2404  0.0201  0.2605   965.2894  0.112904 -416.737493 -416.729946 -416.729002 -416.769554  28.852 -1520.405361 -1529.001607 -1537.298531 -1417.394739
66968    gdb_66969             OC12C3CC(C13)C2C#C       2.58142    1.692880    1.281720   0.9082   77.38 -0.2394  0.0423  0.2817  1011.9405  0.135294 -384.597963 -384.590267 -384.589323 -384.629766  31.044 -1730.057373 -1740.338481 -1749.821397 -1614.130106
66969    gdb_66970             OC12C3CC(C13)C2C#N       2.58508    1.713860    1.293450   3.3455   72.02 -0.2629  0.0219  0.2848   984.0623  0.125100 -400.706386 -400.699082 -400.698137 -400.737993  28.880 -1649.489610 -1659.127521 -1668.016813 -1539.816725
66970    gdb_66971             OC12C3CN(C13)C2C#C       2.64665    1.722490    1.299900   2.2095   74.04 -0.2236  0.0228  0.2464   984.4069  0.123489 -400.623288 -400.615723 -400.614779 -400.654983  30.212 -1597.344867 -1606.818998 -1615.708918 -1487.727203
66971    gdb_66972             OC12C3CN(C13)C2C#N       2.65198    1.743690    1.312650   3.5567   68.65 -0.2453  0.0012  0.2465   956.7518  0.113179 -416.729567 -416.722373 -416.721429 -416.761081  28.119 -1515.431725 -1524.249481 -1532.546405 -1412.077855
66972    gdb_66973             OC12C3NC(C13)C2C#N       2.64247    1.718240    1.295340   4.5272   68.65 -0.2323  0.0212  0.2535   965.6358  0.113576 -416.735280 -416.728096 -416.727152 -416.766815  28.213 -1519.016684 -1527.840715 -1536.137639 -1415.675992
66973    gdb_66974             OC12C3OC(C13)C2C#C       2.65237    1.719010    1.293580   0.8546   70.01 -0.2247  0.0342  0.2589   973.1338  0.110877 -420.508526 -420.501022 -420.500078 -420.540285  29.664 -1537.601618 -1546.225474 -1554.522398 -1434.761678
66974    gdb_66975             OC12C3OC(C13)C2C#N       2.65921    1.739770    1.304910   3.9951   64.74 -0.2462  0.0126  0.2588   945.7163  0.100650 -436.616021 -436.608914 -436.607970 -436.647559  27.512 -1456.451527 -1464.435324 -1472.139252 -1359.850281
66975    gdb_66976             CC12C3C(CN13)C2C=O       2.85514    1.506790    1.152400   2.0598   76.84 -0.2493 -0.0245  0.2247  1079.6367  0.147099 -401.892784 -401.884872 -401.883928 -401.925319  30.248 -1766.113413 -1777.146904 -1787.222816 -1643.651894
66976    gdb_66977             CC12C3CC(C13)C2C=O       2.58027    1.652020    1.246750   2.8356   79.10 -0.2349 -0.0209  0.2140  1057.4941  0.158739 -385.850507 -385.842462 -385.841518 -385.883110  31.083 -1888.188386 -1900.027599 -1910.696507 -1759.392164
66977    gdb_66978             CC12C3CC(C13)N2C=O       2.67634    1.693220    1.239800   4.1385   77.05 -0.2280  0.0201  0.2481  1036.1447  0.147774 -401.913129 -401.905360 -401.904416 -401.945326  30.064 -1778.880083 -1790.003308 -1800.079220 -1656.206467
66978    gdb_66979             CC12C3CC(C1C=O)N23       2.65444    1.663160    1.255830   1.6973   75.30 -0.2376 -0.0302  0.2074  1034.1854  0.147315 -401.902231 -401.894270 -401.893326 -401.934841  30.147 -1772.041490 -1783.044233 -1793.120145 -1649.627035
66979    gdb_66980             CC12C3CN(C13)C2C=O       2.64276    1.684160    1.274020   3.6724   75.72 -0.2296 -0.0284  0.2012  1027.6487  0.147009 -401.875927 -401.868042 -401.867098 -401.908298  30.267 -1755.535494 -1766.585927 -1776.661839 -1632.971063
66980    gdb_66981             CC12C3OC(C13)C2C=O       2.59661    1.594380    1.192980   3.4025   71.85 -0.2343 -0.0282  0.2061  1051.9394  0.134441 -421.764536 -421.756611 -421.755667 -421.797449  29.832 -1697.907577 -1708.044357 -1717.527274 -1582.420821
66981    gdb_66982             OC12C3CC(C13)C2C=O       2.62489    1.537610    1.172120   3.0414   72.33 -0.2383 -0.0295  0.2089  1059.4001  0.135224 -421.771148 -421.763387 -421.762443 -421.803884  29.959 -1702.056667 -1712.296358 -1721.779274 -1586.458841
66982    gdb_66983             OC12C3CN(C13)C2C=O       2.70257    1.691130    1.291420   2.9633   68.69 -0.2309 -0.0328  0.1981   978.1552  0.123476 -437.796794 -437.789268 -437.788324 -437.828858  29.010 -1569.545591 -1579.043567 -1587.933487 -1459.903454
66983    gdb_66984             OC12C3OC(C13)C2C=O       2.66762    1.607040    1.208860   2.5595   64.77 -0.2357 -0.0316  0.2042  1003.2615  0.110883 -457.684834 -457.677300 -457.676355 -457.717346  28.559 -1511.560622 -1520.165025 -1528.461322 -1408.937173
66984    gdb_66985             CC12C3CC(CC13)C2=O       2.40107    1.995960    1.526620   3.0616   78.05 -0.2289 -0.0033  0.2256   956.6420  0.161658 -385.929448 -385.922080 -385.921136 -385.960976  29.634 -1937.724574 -1949.988610 -1960.657518 -1808.253780
66985    gdb_66986             CC12C3CC(CN13)C2=O       2.43372    2.056080    1.547750   2.2924   74.50 -0.2369 -0.0187  0.2182   929.7402  0.149795 -401.967408 -401.960148 -401.959204 -401.998901  28.844 -1812.940644 -1824.383271 -1834.459183 -1689.825261
66986    gdb_66987             CC12C3CC(OC13)C2=O       2.46653    2.028830    1.542690   2.9546   70.61 -0.2231 -0.0176  0.2056   917.3510  0.137226 -421.840218 -421.833018 -421.832073 -421.871724  28.352 -1745.398713 -1755.990438 -1765.472726 -1629.029052
66987    gdb_66988             CC12C3OC(OC13)C2=O       2.53809    2.069640    1.561830   2.8797   62.91 -0.2298 -0.0302  0.1996   877.5136  0.112934 -457.754354 -457.747369 -457.746425 -457.785777  26.914 -1555.185048 -1564.133953 -1572.430877 -1451.878241
66988    gdb_66989             OC12C3CC(CC13)C2=O       2.48777    2.013370    1.560700   2.4595   70.81 -0.2414 -0.0157  0.2257   904.0125  0.137925 -421.848602 -421.841570 -421.840626 -421.879759  28.471 -1750.659749 -1761.356895 -1770.839811 -1634.071087
66989    gdb_66990             OC12C3CC(OC13)C2=O       2.55572    2.045860    1.575470   2.1681   63.45 -0.2325 -0.0297  0.2028   865.4275  0.113397 -457.757679 -457.750784 -457.749840 -457.788842  27.235 -1557.271515 -1566.276897 -1574.573821 -1453.801556
66990    gdb_66991             OC12C3OC(OC13)C2=O       2.64153    2.081860    1.595140   1.2596   55.71 -0.2410 -0.0432  0.1978   825.7052  0.088996 -493.669405 -493.662717 -493.661773 -493.700475  25.840 -1365.545553 -1372.903096 -1380.014028 -1275.132173
66991    gdb_66992             CC12C3C(CN13)CC2=O       2.49599    2.032760    1.395560   3.0826   75.65 -0.2378 -0.0235  0.2143   960.3051  0.148529 -401.937368 -401.929919 -401.928975 -401.969005  29.582 -1794.090274 -1805.414302 -1815.490214 -1671.065252
66992    gdb_66993             CC12C3C(CN13)NC2=O       2.54767    2.086440    1.419890   3.5917   71.98 -0.2417  0.0070  0.2488   930.9457  0.137838 -418.002133 -417.994929 -417.993985 -418.033445  28.749 -1686.126723 -1696.715310 -1706.198226 -1569.275135
66993    gdb_66994             CC12C3C(CN13)OC2=N       2.55233    2.129870    1.429080   2.7087   73.17 -0.2456  0.0099  0.2555   927.7776  0.137537 -417.979604 -417.972468 -417.971523 -418.010871  28.519 -1671.989573 -1682.620830 -1692.103119 -1555.109747
66994    gdb_66995             CC12C3C(CN13)OC2=O       2.57776    2.129590    1.428480   3.6003   67.95 -0.2614 -0.0076  0.2537   910.6311  0.125305 -437.880452 -437.873425 -437.872480 -437.911711  27.597 -1622.041739 -1631.852842 -1640.742135 -1511.894457
66995    gdb_66996             CC12C3CC(CC1=O)C23       2.48222    1.964970    1.368260   3.1680   78.80 -0.2296 -0.0068  0.2227   989.5448  0.160410 -385.901491 -385.893936 -385.892992 -385.933199  30.347 -1920.181305 -1932.327997 -1942.996905 -1790.823462
66996    gdb_66997             CC12C3CC(CC1=O)N23       2.52595    1.997710    1.395650   2.3510   75.34 -0.2427 -0.0205  0.2223   963.0777  0.148609 -401.946196 -401.938704 -401.937759 -401.977919  29.593 -1799.629924 -1810.926968 -1821.002253 -1676.658867
66997    gdb_66998             CC12C3CC(NC1=O)C23       2.53093    2.020390    1.395170   3.7392   75.13 -0.2334  0.0256  0.2590   959.0066  0.149767 -401.966911 -401.959603 -401.958658 -401.998290  29.502 -1812.628772 -1824.041279 -1834.116563 -1689.441853
66998    gdb_66999             CC12C3CC(OC1=N)C23       2.54045    2.061010    1.401560   3.0680   76.40 -0.2480  0.0283  0.2762   956.2902  0.149472 -401.944567 -401.937326 -401.936382 -401.975908  29.259 -1798.607711 -1810.062261 -1820.138173 -1675.396947
66999    gdb_67000             CC12C3CC(OC1=O)C23       2.56528    2.061590    1.403660   4.4630   71.11 -0.2567  0.0114  0.2682   938.2170  0.137302 -421.846434 -421.839309 -421.838364 -421.877761  28.306 -1749.299309 -1759.938097 -1769.420385 -1632.817324
67000    gdb_67001             CC12C3CN(CC1=O)C23       2.53565    2.007740    1.391110   2.4692   75.28 -0.2190 -0.0139  0.2051   960.0743  0.148688 -401.930352 -401.922915 -401.921971 -401.962010  29.460 -1789.687671 -1801.019228 -1811.095140 -1666.675827
67001    gdb_67002             CC12C3OC(CC1=O)C23       2.54820    2.010740    1.383360   3.2123   71.42 -0.2357 -0.0129  0.2228   946.4770  0.135912 -421.817365 -421.809982 -421.809037 -421.849025  29.066 -1731.058250 -1741.535140 -1751.017429 -1614.785225
67002    gdb_67003             NC12C3CC(OC1=O)C23       2.58670    2.085900    1.415610   3.4006   67.42 -0.2456  0.0092  0.2548   911.1503  0.126504 -437.890628 -437.883662 -437.882718 -437.921752  27.877 -1628.427271 -1638.276652 -1647.166572 -1518.195275
67003    gdb_67004             OC12C3CC(CC1=O)C23       2.63636    1.961810    1.376550   2.8114   71.96 -0.2411 -0.0203  0.2208   941.0022  0.136808 -421.824007 -421.816870 -421.815926 -421.855292  29.007 -1735.226165 -1745.857422 -1755.340338 -1618.717824
67004    gdb_67005             OC12C3CC(NC1=O)C23       2.67796    2.017510    1.412420   3.5808   68.07 -0.2456  0.0160  0.2616   909.4313  0.126068 -437.889161 -437.882240 -437.881295 -437.920093  28.302 -1627.506715 -1637.384334 -1646.273627 -1517.154237
67005    gdb_67006             OC12C3CC(OC1=N)C23       2.69280    2.058860    1.420250   2.5093   69.39 -0.2430  0.0174  0.2604   906.0450  0.125749 -437.867045 -437.860182 -437.859238 -437.897966  28.057 -1613.628726 -1623.542741 -1632.432661 -1503.269346
67006    gdb_67007             OC12C3CC(OC1=O)C23       2.70128    2.067520    1.424430   3.4667   64.11 -0.2573 -0.0001  0.2572   887.9607  0.113522 -457.767208 -457.760436 -457.759492 -457.798141  27.127 -1563.251048 -1572.333614 -1580.630538 -1459.636762
67007    gdb_67008             OC12C3CN(CC1=O)C23       2.69730    2.006230    1.400740   1.6489   68.53 -0.2240 -0.0272  0.1968   911.0972  0.125033 -437.851458 -437.844440 -437.843495 -437.882661  28.146 -1603.847743 -1613.664494 -1622.553786 -1493.665320
67008    gdb_67009             OC12C3OC(CC1=O)C23       2.70449    2.004950    1.396820   2.4205   64.51 -0.2326 -0.0269  0.2057   897.0796  0.112278 -457.738377 -457.731413 -457.730469 -457.769565  27.752 -1545.159336 -1554.121420 -1562.418344 -1441.705065
67009    gdb_67010           CC12C3CC1(C)C(=O)C23       2.16651    1.711190    1.567530   3.5811   79.80 -0.2285  0.0137  0.2422  1014.7070  0.158316 -385.877105 -385.868585 -385.867641 -385.909882  32.587 -1904.878871 -1916.420016 -1927.088924 -1776.191835
67010    gdb_67011           CC12C3CC1(C)C(=O)N23       2.15915    1.773370    1.607100   4.4178   75.66 -0.2396  0.0081  0.2477   986.9944  0.146595 -401.925270 -401.916891 -401.915947 -401.957907  31.773 -1786.498670 -1797.239114 -1807.315026 -1664.101157
67011    gdb_67012           CC12C3CC1(O)C(=N)N23       2.23206    1.765730    1.631020   2.0341   74.03 -0.2539  0.0183  0.2721   958.6751  0.135637 -417.954180 -417.946133 -417.945189 -417.986386  31.136 -1656.035784 -1666.095381 -1675.578297 -1539.745189
67012    gdb_67013           CC12C3CC1(O)C(=O)C23       2.23159    1.722720    1.626270   3.0026   72.80 -0.2396  0.0071  0.2466   962.2326  0.135181 -421.804275 -421.796257 -421.795313 -421.836507  30.981 -1722.844157 -1732.922579 -1742.405495 -1606.930067
67013    gdb_67014           CC12C3CC1(O)C(=O)N23       2.21136    1.786730    1.651360   3.2300   68.76 -0.2478  0.0013  0.2491   938.0194  0.123248 -437.851120 -437.843151 -437.842207 -437.883355  30.325 -1603.635645 -1612.855635 -1621.745555 -1494.100812
67014    gdb_67015             CC12C3N1CC2(C)C3=O       2.26721    1.724530    1.531920   2.7665   76.11 -0.2288 -0.0033  0.2255   996.8671  0.146501 -401.913476 -401.905081 -401.904137 -401.946161  31.763 -1779.097829 -1789.828233 -1799.904145 -1656.730437
67015    gdb_67016             CC12C3N1CC2(O)C3=O       2.35039    1.722500    1.580390   1.7557   69.38 -0.2382 -0.0106  0.2275   946.9399  0.123362 -437.840352 -437.832477 -437.831533 -437.872466  30.126 -1596.878628 -1606.157604 -1615.047524 -1487.267866
67016    gdb_67017           CC12C3NC1(C)C(=O)C23       2.18606    1.737190    1.576490   2.7528   76.18 -0.2162  0.0055  0.2217   992.5634  0.146880 -401.914551 -401.906159 -401.905215 -401.947261  31.876 -1779.772401 -1790.504688 -1800.580600 -1657.420696
67017    gdb_67018           CC12C3OC1(C)C(=O)C23       2.19038    1.755690    1.579090   3.7260   72.41 -0.2232  0.0016  0.2249   977.6242  0.133770 -421.788974 -421.780632 -421.779687 -421.821680  31.381 -1713.242642 -1723.117751 -1732.600040 -1597.625991
67018    gdb_67019             CC12CC3C(C1=O)C23O       2.22423    1.727380    1.560100   2.2339   72.37 -0.2331  0.0066  0.2397   970.3268  0.134565 -421.794304 -421.786083 -421.785139 -421.826795  31.489 -1716.587265 -1726.538303 -1736.021219 -1600.835700
67019    gdb_67020             CC12NC3C(C1=O)C23O       2.21271    1.751920    1.583000   4.8823   68.88 -0.2224  0.0051  0.2275   950.1419  0.123250 -437.824520 -437.816530 -437.815585 -437.856758  30.681 -1586.943906 -1596.150718 -1605.040010 -1477.410955
67020    gdb_67021           OC12C3CC1(O)C(=O)C23       2.27199    1.745290    1.624600   3.1809   65.34 -0.2417  0.0007  0.2424   918.3084  0.111517 -457.720146 -457.712501 -457.711557 -457.751946  29.796 -1533.719220 -1542.253970 -1550.550894 -1430.648984
67021    gdb_67022             CC12C3C=CC1(C)CN23       2.14723    2.111370    1.588550   1.6163   82.87 -0.2213  0.0073  0.2286   975.2137  0.171147 -365.980422 -365.972405 -365.971461 -366.012166  32.509 -1957.440279 -1970.185615 -1981.447519 -1821.367463
67022    gdb_67023             CC12C3C=CC1(O)CN23       2.17439    2.150070    1.614820   2.2974   75.89 -0.2250 -0.0027  0.2223   928.4041  0.147593 -401.906537 -401.898825 -401.897881 -401.938033  31.257 -1774.743544 -1785.902537 -1795.978449 -1651.630043
67023    gdb_67024             CC12C3CC1(C)C=CC23       2.10264    2.048020    1.600420   0.5323   86.51 -0.2157  0.0226  0.2384   997.8094  0.182884 -349.940670 -349.932549 -349.931604 -349.972481  33.256 -2081.099713 -2094.668968 -2106.523240 -1938.691566
67024    gdb_67025             CC12C3CC1(C)N=CN23       2.22988    2.078080    1.667360   2.0068   78.23 -0.2393 -0.0014  0.2380   942.8771  0.159589 -382.045456 -382.037604 -382.036660 -382.077130  31.393 -1849.645528 -1861.605222 -1872.274130 -1719.906160
67025    gdb_67026             CC12C3CC1(O)C=CC23       2.13211    2.095920    1.638870   0.8746   79.33 -0.2226  0.0178  0.2404   947.8348  0.159079 -385.865744 -385.857749 -385.856805 -385.897585  32.214 -1897.749741 -1909.620329 -1920.289237 -1768.475357
67026    gdb_67027             CC12C3OC1(C)C=CC23       2.15483    2.121500    1.625340   1.6444   79.31 -0.2205  0.0075  0.2279   954.7786  0.158447 -385.860525 -385.852581 -385.851636 -385.892244  32.086 -1894.474771 -1906.377362 -1917.045643 -1765.123831
67027    gdb_67028             CC12CC3C(C=C1)C23O       2.14312    2.075940    1.622170   0.8730   79.33 -0.2195  0.0200  0.2395   950.7587  0.159480 -385.863854 -385.856097 -385.855153 -385.895308  31.982 -1896.563749 -1908.583684 -1919.252592 -1767.046519
67028    gdb_67029             CC12NC3C(C=C1)C23O       2.16689    2.104020    1.639370   1.4042   75.72 -0.2115  0.0138  0.2253   928.4036  0.147850 -401.894545 -401.886887 -401.885942 -401.925926  31.435 -1767.218456 -1778.411334 -1788.486619 -1644.032792
67029    gdb_67030             CC12OC3C(C=C1)C23O       2.19642    2.144860    1.646030   2.0729   72.41 -0.2266  0.0026  0.2292   908.7962  0.134876 -421.782610 -421.774988 -421.774044 -421.814012  30.915 -1709.249175 -1719.576090 -1729.059006 -1592.814252
67030    gdb_67031             OC12C3CC1(O)C=CC23       2.17460    2.103860    1.660740   0.2090   72.01 -0.2304  0.0104  0.2408   902.8174  0.135991 -421.789681 -421.782217 -421.781273 -421.820900  30.698 -1713.686291 -1724.112353 -1733.595269 -1597.136534
67031    gdb_67032              CC12C3CC1(C)CCC23       2.03392    1.944030    1.539530   0.3265   88.42 -0.2380  0.0834  0.3214  1053.3182  0.207132 -351.155251 -351.146823 -351.145879 -351.187362  34.472 -2215.408602 -2230.562317 -2243.603209 -2059.817745
67032    gdb_67033              CC12C3CC1(C)CCN23       2.08526    1.969730    1.578290   1.4250   84.81 -0.2288  0.0800  0.3088  1022.9378  0.195230 -367.196047 -367.187731 -367.186787 -367.228106  33.684 -2092.404288 -2106.739103 -2119.186999 -1943.158175
67033    gdb_67034              CC12C3CC1(C)COC23       2.07690    1.988920    1.577810   1.7944   81.10 -0.2210  0.0805  0.3015  1005.2368  0.182925 -387.072655 -387.064394 -387.063450 -387.104749  33.026 -2027.245636 -2040.726411 -2052.581311 -1884.759050
67034    gdb_67035              CC12C3CC1(C)OCC23       2.05592    2.028880    1.596240   1.5227   81.50 -0.2305  0.0876  0.3181  1002.6912  0.182891 -387.078883 -387.070638 -387.069694 -387.110941  33.080 -2031.153762 -2044.644578 -2056.499478 -1888.644585
67035    gdb_67036              CC12C3CC1(O)CCC23       2.07813    1.971730    1.572240   0.9758   81.31 -0.2350  0.0751  0.3102  1003.6080  0.183303 -387.081491 -387.073192 -387.072247 -387.113592  33.483 -2032.790305 -2046.247236 -2058.101508 -1890.308112
67036    gdb_67037              CC12C3CC1(O)CCN23       2.11056    2.015480    1.611880   1.9588   77.71 -0.2298  0.0695  0.2993   973.4581  0.171552 -403.121017 -403.112898 -403.111953 -403.152957  32.606 -1908.989055 -1921.669756 -1932.931033 -1772.783206
67037    gdb_67038              CC12C3CC1(O)COC23       2.09019    2.028900    1.606340   2.3702   74.02 -0.2260  0.0617  0.2876   958.8414  0.159298 -422.997431 -422.989416 -422.988472 -423.029361  31.872 -1843.708666 -1855.566076 -1866.234984 -1714.234106
67038    gdb_67039              CC12C3CCC1(C)CN23       2.08043    2.001640    1.527490   1.8042   84.63 -0.2166  0.0786  0.2952  1030.2724  0.195344 -367.195147 -367.186793 -367.185849 -367.227258  33.742 -2091.839530 -2106.150500 -2118.598396 -1942.626047
67039    gdb_67040              CC12C3CCC1(C)OC23       2.09371    2.013160    1.560000   1.7369   81.02 -0.2175  0.0859  0.3033  1009.0071  0.182705 -387.076824 -387.068511 -387.067567 -387.108981  33.245 -2029.861721 -2043.309866 -2055.164766 -1887.414668
67040    gdb_67041              CC12C3CCC1(O)CN23       2.12892    2.027030    1.559730   2.3049   77.63 -0.2155  0.0673  0.2828   980.6345  0.171525 -403.120553 -403.112352 -403.111408 -403.152604  32.732 -1908.697890 -1921.327136 -1932.589041 -1772.561695
67041    gdb_67042              CC12C3COC1(C)CN23       2.11918    2.070240    1.579410   0.9187   77.69 -0.2263  0.0834  0.3097   980.9717  0.171149 -403.116863 -403.108731 -403.107787 -403.148859  32.301 -1906.382382 -1919.054926 -1930.316830 -1770.211674
67042    gdb_67043              CC12C3OC1(C)COC23       2.13032    2.056900    1.596050   2.4793   73.85 -0.2119  0.0760  0.2879   963.3985  0.158448 -422.989073 -422.980979 -422.980035 -423.021136  31.735 -1838.463946 -1850.271782 -1860.940690 -1709.072845
67043    gdb_67044              CC12CC3C(CC1)C23O       2.07291    1.969030    1.559720   1.2865   80.99 -0.2354  0.0693  0.3047  1005.5973  0.183488 -387.076529 -387.068377 -387.067433 -387.108387  33.365 -2029.676605 -2043.225780 -2055.080680 -1887.041927
67044    gdb_67045              CC12CC3C(CO1)C23O       2.08784    2.061760    1.616740   1.0152   74.07 -0.2249  0.0685  0.2934   955.2795  0.159275 -422.999196 -422.991250 -422.990305 -423.030959  31.939 -1844.816219 -1856.716927 -1867.385208 -1715.236866
67045    gdb_67046              CC12CC3C(OC1)C23O       2.11709    2.013420    1.600450   1.0976   73.78 -0.2205  0.0637  0.2842   957.5762  0.159306 -422.993234 -422.985273 -422.984329 -423.025029  31.887 -1841.075010 -1852.966306 -1863.635214 -1711.515737
67046    gdb_67047              CC12CCC3C(O1)C23O       2.12580    2.035760    1.589630   0.9608   73.69 -0.2188  0.0635  0.2823   960.7468  0.159187 -422.997500 -422.989549 -422.988604 -423.029296  32.005 -1843.751964 -1855.649535 -1866.317815 -1714.193318
67047    gdb_67048              CC12COC3C(N1)C23O       2.15507    2.055960    1.609950   1.5922   70.27 -0.2067  0.0617  0.2684   933.1828  0.147956 -439.032634 -439.024821 -439.023877 -439.064345  31.109 -1717.194694 -1728.289680 -1738.365592 -1593.960084
67048    gdb_67049              CC12COC3C(O1)C23O       2.16823    2.081560    1.618540   2.2183   66.72 -0.2161  0.0592  0.2753   916.3416  0.134824 -458.908755 -458.900983 -458.900039 -458.940489  30.572 -1651.730445 -1661.962607 -1671.445523 -1535.247832
67049    gdb_67050              OC12C3CC1(O)CCC23       2.12762    1.987640    1.614220   1.9779   73.77 -0.2260  0.0644  0.2904   952.5572  0.159831 -423.003015 -422.995059 -422.994115 -423.034781  32.226 -1847.212676 -1859.107109 -1869.776017 -1717.635205
67050    gdb_67051              OC12C3CC1(O)COC23       2.17260    2.033200    1.652640   2.5918   66.72 -0.2311  0.0532  0.2843   906.0248  0.135729 -458.917321 -458.909618 -458.908674 -458.948937  30.670 -1657.105687 -1667.381147 -1676.864063 -1540.549028
67051    gdb_67052             CC12C3CC1(C3)CC2=O       2.73722    1.702820    1.444840   2.6130   81.07 -0.2350 -0.0204  0.2147   985.4030  0.158525 -385.792976 -385.785220 -385.784276 -385.824773  31.342 -1852.087166 -1864.107728 -1874.776636 -1722.785171
67052    gdb_67053             CC12C3CC1(C3)NC2=O       2.87057    1.721280    1.430780   3.1916   77.28 -0.2402  0.0018  0.2421   964.5893  0.147827 -401.849028 -401.841569 -401.840625 -401.880478  30.331 -1738.656129 -1749.973881 -1760.049793 -1615.513763
67053    gdb_67054             CC12C3CC1(C3)OC2=N       2.88499    1.752280    1.443730   2.4964   78.21 -0.2535  0.0090  0.2625   961.8693  0.147259 -401.820777 -401.813323 -401.812379 -401.852178  30.446 -1720.928372 -1732.249262 -1742.325174 -1597.755258
67054    gdb_67055             CC12C3CC1(C3)OC2=O       2.92118    1.745430    1.434740   4.0999   72.92 -0.2574 -0.0089  0.2485   945.5900  0.135188 -421.724011 -421.716668 -421.715724 -421.755404  29.497 -1672.477775 -1682.979766 -1692.462682 -1556.037205
67055    gdb_67056             CC12C3CC1(CC2=O)O3       2.83957    1.367770    0.981560   3.6027   77.35 -0.2487 -0.0589  0.1898  1182.6263  0.135046 -421.891143 -421.882695 -421.881751 -421.924568  31.258 -1777.354609 -1787.163202 -1796.646118 -1662.189137
67056    gdb_67057             CC12N3CC1(C3)CC2=O       2.79089    1.708460    1.450150   2.9104   77.66 -0.2209 -0.0338  0.1871   965.8873  0.146495 -401.811127 -401.803355 -401.802411 -401.843019  30.892 -1714.872910 -1725.994252 -1736.070164 -1592.007903
67057    gdb_67058             CC12N3CC1(C3)NC2=O       2.93842    1.715590    1.427330   3.2150   74.34 -0.2276 -0.0153  0.2123   948.1483  0.135523 -417.867613 -417.860057 -417.859113 -417.899284  30.031 -1601.714212 -1612.081916 -1621.564832 -1485.087900
67058    gdb_67059             CC12N3CC1(C3)OC2=N       2.94719    1.745420    1.433810   2.2309   75.34 -0.2351 -0.0112  0.2239   947.4512  0.134906 -417.840422 -417.832816 -417.831872 -417.872069  30.285 -1584.651615 -1594.987943 -1604.470860 -1468.010242
67059    gdb_67060             CC12N3CC1(C3)OC2=O       2.98319    1.735290    1.422930   3.3041   70.07 -0.2427 -0.0274  0.2153   932.1353  0.122848 -437.743153 -437.735667 -437.734723 -437.774789  29.319 -1535.885381 -1545.408457 -1554.298377 -1425.974669
67060    gdb_67061             NC12C3CC1(C3)OC2=N       2.95014    1.465480    1.029900   2.0641   82.12 -0.2083 -0.0238  0.1845  1142.8079  0.137063 -418.033036 -418.024920 -418.023975 -418.065634  31.786 -1705.518634 -1715.534932 -1725.017221 -1589.474022
67061    gdb_67062             NC12C3CC1(C3)OC2=O       3.13437    0.988050    0.807350   3.3348   73.16 -0.2242 -0.0433  0.1809  1358.2304  0.121914 -437.881862 -437.872593 -437.871649 -437.917299  32.512 -1622.926527 -1631.330755 -1640.220675 -1515.400977
67062    gdb_67063             OC12C3CC1(C3)CC2=O       2.84394    1.709240    1.480590   3.6409   73.88 -0.2330 -0.0263  0.2067   938.9946  0.134858 -421.719397 -421.711895 -421.710951 -421.750938  30.193 -1669.582448 -1679.984665 -1689.467581 -1553.234750
67063    gdb_67064             OC12C3CC1(C3)NC2=N       2.97510    1.736590    1.460010   2.7661   75.61 -0.2287  0.0017  0.2304   936.6731  0.136263 -417.873651 -417.866272 -417.865328 -417.905033  30.119 -1605.503112 -1615.981885 -1625.464801 -1488.695449
67064    gdb_67065             OC12C3CC1(C3)NC2=O       3.00840    1.723200    1.446870   2.9209   70.35 -0.2334 -0.0103  0.2231   921.8647  0.124235 -437.777861 -437.770646 -437.769702 -437.809126  29.147 -1557.664963 -1567.358095 -1576.248015 -1447.521446
67065    gdb_67066             OC12C3CC1(C3)OC2=N       3.04034    1.759220    1.458460   1.4086   71.32 -0.2388 -0.0033  0.2355   918.3975  0.123330 -437.749043 -437.741561 -437.740617 -437.780945  29.426 -1539.581409 -1549.106995 -1557.996915 -1429.837615
67066    gdb_67067             OC12C3CC1(C3)OC2=O       3.08234    1.748460    1.462480   3.5776   65.97 -0.2623 -0.0120  0.2503   900.0941  0.111523 -457.651152 -457.643992 -457.643048 -457.682422  28.372 -1490.424864 -1499.263956 -1507.560880 -1387.022048
67067    gdb_67068             OC12C3CC1(CC2=O)N3       2.91407    1.701180    1.480960   0.9172   70.42 -0.2299 -0.0345  0.1955   918.9377  0.123558 -437.748399 -437.740997 -437.740053 -437.779847  29.583 -1539.177293 -1548.753080 -1557.643000 -1429.148610
67068    gdb_67069             OC12C3CC1(CC2=O)O3       2.94065    1.722880    1.507010   2.1196   66.58 -0.2467 -0.0444  0.2023   895.6142  0.110415 -457.622349 -457.615210 -457.614266 -457.653567  28.742 -1472.350722 -1481.202992 -1489.499916 -1368.915276
67069    gdb_67070             CC12C3CC1(CC23)C#C       2.61245    1.560390    1.325890   0.8769   86.78 -0.2373  0.0391  0.2764  1059.4165  0.158694 -348.680993 -348.672790 -348.671846 -348.713278  32.700 -1918.492678 -1930.233372 -1940.902280 -1789.752932
67070    gdb_67071             CC12C3CC1(CC23)C#N       2.61190    1.572830    1.336310   4.2740   80.93 -0.2598  0.0181  0.2779  1032.7550  0.148580 -364.788722 -364.780904 -364.779959 -364.820812  30.514 -1837.489424 -1848.582528 -1858.657813 -1715.004687
67071    gdb_67072             CC12C3CC1(CN23)C#C       2.70953    1.552490    1.320890   1.2915   82.99 -0.2322  0.0297  0.2619  1041.5788  0.146928 -364.721579 -364.713484 -364.712540 -364.753834  31.865 -1795.356587 -1806.275871 -1816.351783 -1672.975390
67072    gdb_67073             CC12C3CC1(CN23)C#N       2.70838    1.564410    1.330840   2.9762   77.31 -0.2559  0.0078  0.2637  1015.0189  0.136729 -380.828122 -380.820400 -380.819456 -380.860185  29.728 -1713.609107 -1723.873272 -1733.356188 -1597.484802
67073    gdb_67074             CC12C3CC1(NC23)C#N       2.65381    1.589380    1.346560   4.6368   77.27 -0.2456  0.0066  0.2522  1011.5250  0.136994 -380.823255 -380.815565 -380.814621 -380.855280  29.797 -1710.555021 -1720.839266 -1730.322182 -1594.406870
67074    gdb_67075             CC12C3CC1(OC23)C#C       2.66784    1.598520    1.342560   2.0962   79.19 -0.2331  0.0163  0.2494  1020.0689  0.134229 -384.591892 -384.583903 -384.582958 -384.624095  31.315 -1726.247766 -1736.345013 -1745.827302 -1610.571502
67075    gdb_67076             CC12C3CC1(OC23)C#N       2.66957    1.610280    1.352030   4.7398   73.45 -0.2544 -0.0066  0.2479   994.4846  0.123898 -400.695871 -400.688234 -400.687290 -400.727894  29.273 -1642.891353 -1652.320303 -1661.210223 -1533.479511
67076    gdb_67077             NC12C3CC1(NC23)C#N       2.71650    1.567470    1.344850   3.8823   74.78 -0.2399  0.0066  0.2465   991.7189  0.126324 -396.869731 -396.862327 -396.861383 -396.901397  29.369 -1591.114958 -1600.689490 -1609.579410 -1481.118905
67077    gdb_67078             NC12C3CC1(OC23)C#N       2.74223    1.581690    1.347670   4.2091   71.12 -0.2529 -0.0060  0.2470   975.7887  0.113231 -416.742694 -416.735348 -416.734404 -416.774351  28.843 -1523.669036 -1532.391411 -1540.688335 -1420.404900
67078    gdb_67079             OC12C3CC1(CC23)C#C       2.68906    1.553720    1.336020   1.2491   79.68 -0.2332  0.0365  0.2698  1017.3096  0.135239 -384.600268 -384.592475 -384.591531 -384.632127  31.420 -1731.503781 -1741.724021 -1751.206937 -1615.611654
67079    gdb_67080             OC12C3CC1(CC23)C#N       2.69180    1.564810    1.346590   4.1973   73.92 -0.2583  0.0152  0.2736   990.7431  0.125159 -400.707739 -400.700360 -400.699416 -400.739376  29.169 -1650.338630 -1659.929477 -1668.819397 -1540.684570
67080    gdb_67081             OC12C3CC1(NC23)C#C       2.73958    1.565180    1.346010   0.6454   76.08 -0.2267  0.0254  0.2521   996.0347  0.123764 -400.637082 -400.629460 -400.628516 -400.668829  30.609 -1606.000726 -1615.439089 -1624.329009 -1496.415692
67081    gdb_67082             OC12C3CC1(NC23)C#N       2.74398    1.575340    1.356160   4.2781   70.40 -0.2477  0.0031  0.2508   970.0127  0.113585 -416.742933 -416.735709 -416.734764 -416.774468  28.427 -1523.819010 -1532.617941 -1540.914238 -1420.478318
67082    gdb_67083             OC12C3CC1(OC23)C#C       2.76042    1.581870    1.349510   1.1002   72.34 -0.2357  0.0126  0.2484   979.1314  0.110851 -420.511992 -420.504462 -420.503518 -420.543706  29.947 -1539.776564 -1548.384105 -1556.681029 -1436.908386
67083    gdb_67084             OC12C3CC1(OC23)C#N       2.76678    1.591490    1.358900   4.0598   66.72 -0.2580 -0.0107  0.2473   953.6807  0.100558 -436.615693 -436.608543 -436.607599 -436.647209  27.831 -1456.245704 -1464.202518 -1471.906446 -1359.630653
67084    gdb_67085             CC12C3CC1(CC23)C=O       2.58218    1.518460    1.327110   2.9370   80.61 -0.2463 -0.0292  0.2171  1058.3847  0.158758 -385.856190 -385.847988 -385.847044 -385.889073  31.420 -1891.754520 -1903.495213 -1914.164121 -1763.134000
67085    gdb_67086             CC12C3CC1(CN23)C=O       2.71220    1.492200    1.312040   1.3418   76.62 -0.2402 -0.0385  0.2017  1044.4123  0.146958 -401.895313 -401.887200 -401.886256 -401.928228  30.638 -1767.700383 -1778.607745 -1788.683657 -1645.477318
67086    gdb_67087             CC12C3CC1(OC23)C=O       2.52802    1.644270    1.377770   2.5592   72.78 -0.2411 -0.0421  0.1989  1000.8891  0.134071 -421.769133 -421.761025 -421.760081 -421.802152  30.251 -1700.792236 -1710.814182 -1720.297098 -1585.371996
67087    gdb_67088             OC12C3CC1(CC23)C=O       2.56309    1.730680    1.434280   2.3452   72.57 -0.2289 -0.0362  0.1927   962.0403  0.135052 -421.775803 -421.767858 -421.766914 -421.808716  30.187 -1704.977721 -1715.101951 -1724.584867 -1589.490965
67088    gdb_67089             OC12C3CC1(NC23)C=O       2.64035    1.565850    1.369930   3.0853   70.36 -0.2351 -0.0378  0.1974   984.7402  0.123874 -437.814296 -437.806683 -437.805739 -437.846495  29.373 -1580.528254 -1589.971637 -1598.861557 -1470.970830
67089    gdb_67090             OC12C3CC1(OC23)C=O       2.63201    1.596540    1.372250   2.7485   66.57 -0.2449 -0.0447  0.2002   967.5798  0.110748 -457.688851 -457.681266 -457.680322 -457.721135  28.843 -1514.081326 -1522.653726 -1530.950650 -1411.314804
67090    gdb_67091             CC12C3C=CC11CN2C31       2.73564    2.107820    1.770930   1.6795   79.61 -0.2210 -0.0025  0.2185   868.5746  0.148324 -364.683569 -364.676806 -364.675862 -364.714102  28.606 -1771.504970 -1783.260096 -1793.336008 -1648.043202
67091    gdb_67092             CC12C3CC11C=CC2C31       2.63882    2.103150    1.764460   0.2483   83.63 -0.2152  0.0057  0.2209   889.8559  0.160283 -348.654791 -348.647992 -348.647047 -348.685299  29.195 -1902.050688 -1914.672404 -1925.340684 -1772.195858
67092    gdb_67093             CC12C3CC11C=CC2N31       2.62973    2.166680    1.766000   1.9031   79.56 -0.2165 -0.0063  0.2102   872.3916  0.148471 -364.693859 -364.687111 -364.686167 -364.724385  28.558 -1777.962038 -1789.726577 -1799.802489 -1654.495877
67093    gdb_67094             CC12C3OC11C=CC2C31       2.65805    2.158380    1.799110   1.9383   75.58 -0.2236 -0.0071  0.2165   848.8902  0.135647 -384.558836 -384.552166 -384.551222 -384.589308  28.182 -1705.504829 -1716.429760 -1725.912676 -1588.742346
67094    gdb_67095             OC12C3CC11C=CC2C31       2.71220    2.132210    1.778570   1.3562   76.31 -0.2111  0.0069  0.2180   846.5585  0.136617 -384.580634 -384.574030 -384.573086 -384.611019  28.098 -1719.183270 -1730.149617 -1739.632533 -1602.366194
67095    gdb_67096             OC12C3CC11C=CC2N31       2.69839    2.200480    1.776080   1.8767   72.69 -0.2228 -0.0063  0.2166   829.0732  0.124900 -400.622412 -400.615896 -400.614952 -400.652774  27.345 -1596.795169 -1606.927557 -1615.817477 -1486.341035
67096    gdb_67097             OC12C3NC11C=CC2C31       2.74623    2.157160    1.812950   1.4442   72.39 -0.2174 -0.0007  0.2167   821.2167  0.125346 -400.611117 -400.604773 -400.603829 -400.641260  27.208 -1589.707455 -1599.947775 -1608.837695 -1479.115897
67097    gdb_67098             OC12C3OC11C=CC2C31       2.72781    2.190320    1.815400   0.7970   68.26 -0.2216 -0.0074  0.2142   805.3021  0.112226 -420.483914 -420.477586 -420.476641 -420.514082  26.837 -1522.157366 -1531.519173 -1539.815470 -1418.319060
67098    gdb_67099              CC12C3CC11CCC2C31       2.51787    1.990540    1.700570   0.2464   86.28 -0.2568  0.0905  0.3473   945.9414  0.184619 -349.886639 -349.879456 -349.878511 -349.917612  30.378 -2047.194774 -2061.352632 -2073.206905 -1904.260774
67099    gdb_67100              CC12C3CC11CCC2N31       2.51156    2.048950    1.701330   1.8307   82.43 -0.2244  0.0880  0.3124   928.0402  0.172688 -365.927256 -365.920085 -365.919140 -365.958299  29.835 -1924.078136 -1937.354344 -1948.615620 -1787.565436
67100    gdb_67101              CC12C3CC11CCN2C31       2.55801    2.064870    1.744690   1.4560   82.23 -0.2130  0.0860  0.2989   913.8913  0.172759 -365.917363 -365.910258 -365.909314 -365.948299  29.743 -1917.870189 -1931.187813 -1942.449717 -1781.290346
67101    gdb_67102              CC12C3CC11COC2C31       2.59694    2.047370    1.721680   1.6070   78.86 -0.2351  0.0931  0.3281   899.5433  0.160734 -385.802514 -385.795596 -385.794652 -385.833319  28.830 -1858.072347 -1870.618762 -1881.287670 -1728.147863
67102    gdb_67103              CC12C3CC11OCC2C31       2.55678    2.077330    1.754380   1.4650   78.62 -0.2251  0.0906  0.3158   896.3238  0.160271 -385.797778 -385.790812 -385.789868 -385.828623  29.062 -1855.100464 -1867.616759 -1878.285667 -1725.201081
67103    gdb_67104              CC12C3CCC11CN2C31       2.60371    1.994130    1.705850   1.9351   82.31 -0.2172  0.0842  0.3014   925.0731  0.172744 -365.915846 -365.908709 -365.907765 -365.946839  29.782 -1916.918258 -1930.215801 -1941.477705 -1780.374182
67104    gdb_67105              CC12C3CCC11OC2C31       2.53006    2.042960    1.737610   2.0938   78.15 -0.2265  0.0794  0.3060   903.3478  0.160101 -385.792565 -385.785527 -385.784583 -385.823469  29.353 -1851.829260 -1864.300374 -1874.969282 -1721.966900
67105    gdb_67106              CC12C3COC11CN2C31       2.64708    2.072970    1.751630   1.0328   74.89 -0.2349  0.0815  0.3164   877.3777  0.148332 -401.827476 -401.820549 -401.819605 -401.858355  28.456 -1725.132055 -1736.783642 -1746.859554 -1601.631381
67106    gdb_67107              CC12C3NC11CCN2C31       2.57111    2.090680    1.766330   1.1377   78.48 -0.2127  0.0656  0.2784   890.8293  0.161228 -381.945245 -381.938269 -381.937325 -381.976075  29.106 -1786.762224 -1799.271616 -1809.940524 -1656.493238
67107    gdb_67108              CC12C3OC11CCN2C31       2.55686    2.118500    1.771460   1.2115   74.33 -0.2245  0.0583  0.2828   874.5563  0.148064 -401.818392 -401.811425 -401.810481 -401.849262  28.750 -1719.431763 -1731.058250 -1741.134162 -1595.925442
67108    gdb_67109              CC12C3OC11COC2C31       2.60851    2.101530    1.758440   1.1391   70.94 -0.2341  0.0648  0.2989   858.0064  0.136017 -421.704612 -421.697819 -421.696874 -421.735363  27.891 -1660.304728 -1671.151848 -1680.634137 -1543.461297
67109    gdb_67110              CC12C3OCC11CN2C31       2.68778    2.046890    1.724860   1.5078   75.11 -0.2284  0.0821  0.3105   879.6579  0.148682 -401.828641 -401.821769 -401.820825 -401.859449  28.286 -1725.863103 -1737.549203 -1747.625115 -1602.317876
67110    gdb_67111              OC12C3CC11CCC2C31       2.60693    2.004220    1.744300   1.2022   78.92 -0.2562  0.0796  0.3358   897.4210  0.161283 -385.813970 -385.807085 -385.806141 -385.844674  29.116 -1865.261090 -1877.828213 -1888.497121 -1735.273228
67111    gdb_67112              OC12C3CC11CCC2N31       2.59591    2.063330    1.743810   1.5294   75.38 -0.2404  0.0760  0.3164   879.2474  0.149452 -401.857017 -401.850191 -401.849247 -401.887715  28.471 -1743.669298 -1755.384264 -1765.460176 -1620.055046
67112    gdb_67113              OC12C3CC11COC2C31       2.69191    2.058600    1.749290   0.8013   71.37 -0.2320  0.0695  0.3015   853.4706  0.137249 -421.728477 -421.721857 -421.720912 -421.759000  27.609 -1675.280230 -1686.235910 -1695.718198 -1558.293727
67113    gdb_67114              OC12C3CC11OCC2C31       2.64133    2.095920    1.792160   2.7375   71.36 -0.2252  0.0733  0.2985   849.3751  0.136987 -421.723035 -421.716434 -421.715489 -421.753501  27.736 -1671.865326 -1682.832928 -1692.315217 -1554.843055
67114    gdb_67115              OC12C3CCC11OC2C31       2.59473    2.072430    1.771270   2.9672   70.89 -0.2267  0.0709  0.2977   856.8750  0.136668 -421.716279 -421.709529 -421.708585 -421.746936  28.087 -1667.625875 -1678.499979 -1687.982895 -1550.723459
67115    gdb_67116              OC12C3NC11COC2C31       2.71219    2.087950    1.782530   2.3320   67.69 -0.2348  0.0636  0.2984   828.7314  0.125804 -437.756282 -437.749866 -437.748922 -437.786638  26.815 -1544.123946 -1554.318458 -1563.208378 -1433.410024
67116    gdb_67117              OC12C3OC11COC2C31       2.67669    2.128380    1.773010   1.4869   63.57 -0.2283  0.0610  0.2893   814.6603  0.112404 -457.626555 -457.620034 -457.619090 -457.657064  26.692 -1474.990025 -1484.230095 -1492.527019 -1371.109675
67117    gdb_67118            CC12C3CC1=CC(=O)C23       2.82924    1.643700    1.382810   4.1740   81.55 -0.2305 -0.0707  0.1598   986.9751  0.135793 -384.622475 -384.615131 -384.614187 -384.654007  29.212 -1745.438874 -1755.940864 -1765.423780 -1629.341551
67118    gdb_67119            CC12C3CC1=CC(=O)N23       2.82024    1.744210    1.451590   4.5989   77.27 -0.2357 -0.0861  0.1497   943.8474  0.123350 -400.656393 -400.649085 -400.648141 -400.687886  28.826 -1618.118553 -1627.753953 -1636.643873 -1508.374131
67119    gdb_67120              CC12C3N1CC2=CC3=O       3.00893    1.626540    1.390660   3.4626   78.23 -0.2351 -0.0806  0.1545   964.9299  0.123765 -400.656179 -400.648874 -400.647929 -400.687683  28.703 -1617.984266 -1627.621549 -1636.510842 -1508.246747
67120    gdb_67121            CC12C3NC1=CC(=O)C23       2.82740    1.670760    1.389590   4.6299   77.86 -0.2358 -0.0826  0.1532   965.3537  0.123792 -400.641199 -400.633894 -400.632950 -400.672736  28.812 -1608.584181 -1618.221464 -1627.111384 -1498.867370
67121    gdb_67122            OC12C3CC1=CC(=O)C23       2.91503    1.649420    1.388210   2.8433   74.27 -0.2335 -0.0784  0.1552   940.5664  0.112128 -420.540855 -420.533855 -420.532911 -420.572010  28.053 -1557.888356 -1566.828477 -1575.125401 -1454.669401
67122    gdb_67123            OC12C3NC1=CC(=O)C23       2.91062    1.678870    1.394110   3.1897   70.60 -0.2408 -0.0903  0.1505   918.9511  0.100048 -436.559688 -436.552705 -436.551760 -436.590866  27.698 -1421.102062 -1429.163670 -1436.866971 -1324.274913
67123    gdb_67124               CC12C3CC1=CCCC23       2.39817    1.772120    1.578140   0.6615   88.63 -0.2195 -0.0001  0.2194  1008.8002  0.184276 -349.901652 -349.893961 -349.893017 -349.933163  31.801 -2056.615567 -2070.454650 -2082.309550 -1914.019167
67124    gdb_67125               CC12C3CC1=CCOC23       2.46311    1.840320    1.619860   1.1745   81.24 -0.2263 -0.0161  0.2103   956.7638  0.160108 -385.814758 -385.807288 -385.806344 -385.846130  30.384 -1865.755567 -1877.955597 -1888.624505 -1736.186881
67125    gdb_67126               CC12C3CCC=C1CN23       2.52952    1.748730    1.590240   1.4171   85.10 -0.2223 -0.0087  0.2136   986.0690  0.172319 -365.936786 -365.929150 -365.928206 -365.968261  31.256 -1930.058297 -1943.042713 -1954.304617 -1793.816680
67126    gdb_67127               CC12C3CCN=C1OC23       2.47175    1.863500    1.652240   3.7850   75.54 -0.2269 -0.0255  0.2014   933.5712  0.148256 -401.870590 -401.863212 -401.862267 -401.901974  29.584 -1752.186478 -1763.555059 -1773.630343 -1629.002696
67127    gdb_67128               NC12C3CCN=C1OC23       2.50343    1.890870    1.649690   3.2107   71.91 -0.2203 -0.0291  0.1912   907.1082  0.137469 -417.913762 -417.906615 -417.905671 -417.944809  29.206 -1630.673125 -1641.297480 -1650.780396 -1513.655247
67128    gdb_67129               OC12C3CC1=CCCC23       2.41755    1.820280    1.603800   0.8694   81.39 -0.2256 -0.0109  0.2147   958.2971  0.160727 -385.822856 -385.815529 -385.814585 -385.853975  30.595 -1870.837135 -1883.126899 -1893.795807 -1741.109689
67129    gdb_67130               OC12C3CC1=CCOC23       2.48030    1.892500    1.646520   1.8532   74.10 -0.2342 -0.0263  0.2079   906.8972  0.136680 -421.735726 -421.728647 -421.727703 -421.766667  29.120 -1679.829043 -1690.496696 -1699.979612 -1563.104839
67130    gdb_67131               OC12C3CCN=C1NC23       2.45504    1.909570    1.645300   2.7373   72.96 -0.2244 -0.0337  0.1907   905.9119  0.137329 -417.904363 -417.897317 -417.896372 -417.935284  29.080 -1624.775168 -1635.462902 -1644.945190 -1507.678224
67131    gdb_67132               OC12C3CCN=C1OC23       2.49440    1.918720    1.664190   2.7221   68.51 -0.2282 -0.0348  0.1933   885.5731  0.124801 -437.789771 -437.782831 -437.781887 -437.820647  28.307 -1565.138595 -1575.004292 -1583.894212 -1454.750977
67132    gdb_67133             CC12C3CC(C1=O)C23O       2.10271    1.872530    1.489160   4.2148   72.78 -0.2324  0.0078  0.2402   979.4912  0.134978 -421.793156 -421.785016 -421.784072 -421.825567  31.186 -1715.866885 -1725.868751 -1735.351667 -1600.065119
67133    gdb_67134             CC12C3CC1C(=O)C23C       2.06176    1.831830    1.483180   3.6014   80.20 -0.2287  0.0148  0.2435  1027.1659  0.158608 -385.876319 -385.867822 -385.866878 -385.909074  32.419 -1904.385649 -1915.941227 -1926.610135 -1775.684808
67134    gdb_67135             CC12C3CC1C(=O)C23O       2.11066    1.842940    1.497230   3.7293   73.11 -0.2283  0.0080  0.2363   982.4657  0.134885 -421.795020 -421.786839 -421.785895 -421.827432  31.265 -1717.036561 -1727.012700 -1736.495616 -1601.235423
67135    gdb_67136             CC12C3CN1C(=N)C23O       2.16525    1.863660    1.534810   2.1952   74.56 -0.2343  0.0182  0.2525   969.9820  0.135614 -417.937004 -417.928903 -417.927959 -417.969330  31.132 -1645.257689 -1655.283401 -1664.766317 -1529.042395
67136    gdb_67137             CC12C3CN1C(=O)C23C       2.12637    1.877580    1.499390   4.4023   76.28 -0.2369  0.0058  0.2426   998.6814  0.146772 -401.914953 -401.906545 -401.905601 -401.947730  31.623 -1780.024660 -1790.746906 -1800.822818 -1657.714998
67137    gdb_67138             CC12C3CN1C(=O)C23O       2.18890    1.880810    1.514090   4.3668   69.37 -0.2362 -0.0018  0.2344   953.5542  0.123209 -437.833843 -437.825827 -437.824883 -437.866155  30.344 -1592.794172 -1601.984669 -1610.874589 -1483.307657
67138    gdb_67139             CC12C3CN1C2(C)C3=O       2.17842    1.826300    1.478080   2.5642   76.63 -0.2298 -0.0020  0.2277  1004.1259  0.146601 -401.914740 -401.906318 -401.905374 -401.947496  31.726 -1779.891000 -1790.604462 -1800.680374 -1657.568161
67139    gdb_67140             CC12C3NC(C1=O)C23O       2.09596    1.887440    1.511930   4.8799   69.15 -0.2210  0.0053  0.2263   958.1245  0.123495 -437.821545 -437.813516 -437.812571 -437.853905  30.548 -1585.077066 -1594.259406 -1603.148698 -1475.620671
67140    gdb_67141             CC12C3NC1C(=O)C23C       2.07076    1.839010    1.494750   2.9230   76.52 -0.2149  0.0062  0.2210  1006.7090  0.147125 -401.911323 -401.902872 -401.901928 -401.944198  31.708 -1777.746802 -1788.442066 -1798.517978 -1655.498636
67141    gdb_67142             CC12C3NC1C(=O)C23O       2.11499    1.854110    1.512940   3.1179   69.40 -0.2135  0.0001  0.2136   961.0516  0.123534 -437.829081 -437.820999 -437.820054 -437.861482  30.501 -1589.805974 -1598.955055 -1607.844348 -1480.375307
67142    gdb_67143             CC12C3OC(C1=O)C23O       2.11215    1.887700    1.510590   3.8919   65.27 -0.2280 -0.0053  0.2227   943.5186  0.110531 -457.700768 -457.692809 -457.691864 -457.733157  29.871 -1521.559350 -1529.897062 -1538.193359 -1418.858717
67143    gdb_67144             CC12C3OC1C(=O)C23C       2.07185    1.842550    1.503630   3.9011   72.60 -0.2229  0.0013  0.2242   991.8514  0.134070 -421.783601 -421.775219 -421.774275 -421.816441  31.194 -1709.871036 -1719.721045 -1729.203961 -1594.338472
67144    gdb_67145             CC12C3OC1C(=O)C23O       2.11958    1.855950    1.521200   3.5777   65.50 -0.2205 -0.0054  0.2150   946.3667  0.110445 -457.701208 -457.693188 -457.692244 -457.733588  29.994 -1521.835454 -1530.134888 -1538.431812 -1419.129174
67145    gdb_67146             OC12C3CC1C(=O)C23O       2.16259    1.860410    1.495220   2.4427   65.56 -0.2335  0.0008  0.2344   938.0921  0.110989 -457.710934 -457.702962 -457.702018 -457.743200  30.249 -1527.938607 -1536.268161 -1544.565085 -1425.160790
67146    gdb_67147             OC12C3NC1C(=O)C23O       2.14730    1.875640    1.550770   2.5354   62.10 -0.2236 -0.0037  0.2199   911.1195  0.100047 -473.747300 -473.739690 -473.738746 -473.779202  29.112 -1402.154428 -1409.821960 -1417.525888 -1305.525572
67147    gdb_67148             OC12C3OC1C(=O)C23O       2.15199    1.877470    1.557800   3.4618   58.36 -0.2316 -0.0088  0.2229   896.6859  0.087013 -493.619391 -493.611861 -493.610917 -493.651244  28.570 -1334.161318 -1340.990498 -1348.101430 -1244.239278
67148    gdb_67149             CC12C3CC1C(=O)C2C3       2.42231    1.673900    1.553960   3.2988   79.07 -0.2325 -0.0136  0.2189   992.6088  0.159987 -385.876904 -385.869286 -385.868342 -385.908689  30.392 -1904.752741 -1916.859900 -1927.528808 -1775.443217
67149    gdb_67150             CC12C3CC1C(=O)C2O3       2.47318    1.718580    1.570200   3.7133   71.95 -0.2295 -0.0297  0.1997   951.9443  0.135898 -421.792854 -421.785459 -421.784515 -421.824552  28.877 -1715.677377 -1726.146737 -1735.629653 -1599.428197
67150    gdb_67151             CC12C3CC1C(=O)N2C3       2.59065    1.727070    1.638330   4.1530   75.36 -0.2298 -0.0045  0.2253   944.0606  0.148787 -401.927229 -401.919895 -401.918951 -401.958667  29.222 -1787.727960 -1799.124151 -1809.200063 -1664.578064
67151    gdb_67152             CC12C3CN1C(=N)C2O3       2.58330    1.775010    1.634760   3.2109   73.77 -0.2318 -0.0091  0.2227   928.5820  0.136738 -417.941476 -417.934228 -417.933284 -417.972880  28.671 -1648.063910 -1658.624886 -1668.107802 -1531.270052
67152    gdb_67153             CC12C3CN1C(=O)C2N3       2.59214    1.758240    1.636190   4.8346   71.81 -0.2301 -0.0138  0.2163   925.7854  0.137045 -417.956142 -417.948868 -417.947924 -417.987549  28.816 -1657.266957 -1667.811618 -1677.294534 -1540.474982
67153    gdb_67154             CC12C3CN1C(=O)C2O3       2.64950    1.768680    1.649720   4.0392   68.55 -0.2341 -0.0257  0.2084   905.9445  0.124482 -437.839206 -437.832085 -437.831141 -437.870546  27.792 -1596.159503 -1605.911620 -1614.801540 -1486.063049
67154    gdb_67155               CC12C3CN1CC2C3=O       2.58161    1.676470    1.567960   1.9335   75.30 -0.2258 -0.0227  0.2031   962.8356  0.148286 -401.909274 -401.901825 -401.900881 -401.940904  29.538 -1776.461036 -1787.785064 -1797.860976 -1653.431622
67155    gdb_67156             OC12C3CC1C(=O)C2C3       2.50710    1.668630    1.572370   2.0187   71.63 -0.2344 -0.0189  0.2154   945.0044  0.136258 -421.798442 -421.791096 -421.790152 -421.829969  29.316 -1719.183897 -1729.684005 -1739.166921 -1602.827413
67156    gdb_67157             OC12C3CC1C(=O)C2N3       2.47099    1.727330    1.585480   4.3246   68.18 -0.2220 -0.0221  0.1999   922.3798  0.124852 -437.830556 -437.823372 -437.822427 -437.861930  28.673 -1590.731550 -1600.444134 -1609.333427 -1480.656431
67157    gdb_67158             OC12C3CC1C(=O)C2O3       2.51815    1.740100    1.596210   3.4693   64.72 -0.2334 -0.0334  0.2000   902.6326  0.112328 -457.714151 -457.707129 -457.706185 -457.745457  27.623 -1529.957303 -1538.882991 -1547.179915 -1426.577078
67158    gdb_67159             CC12C3CC(=O)C1CN23       2.89813    1.499060    1.459000   1.6490   74.86 -0.2346 -0.0174  0.2172   998.9579  0.148521 -401.936706 -401.929205 -401.928260 -401.968484  29.677 -1793.674863 -1804.966260 -1815.041545 -1670.738320
67159    gdb_67160             CC12C3CC(=O)C1OC23       2.81071    1.543480    1.482700   3.7311   71.38 -0.2364 -0.0244  0.2120   978.9837  0.136208 -421.810359 -421.802981 -421.802037 -421.842108  28.932 -1726.661922 -1737.141950 -1746.624866 -1610.444745
67160    gdb_67161             CC12C3CC1C(=N)OC23       2.88361    1.555290    1.484130   3.2118   76.67 -0.2416  0.0269  0.2685   991.4013  0.149441 -401.939577 -401.932261 -401.931316 -401.971081  29.290 -1795.476441 -1806.883928 -1816.959212 -1672.367961
67161    gdb_67162             CC12C3CC1C(=O)CC23       2.73760    1.504190    1.459090   3.1285   78.68 -0.2316 -0.0081  0.2234  1021.7225  0.160420 -385.898805 -385.891215 -385.890271 -385.930618  30.391 -1918.495816 -1930.620545 -1941.289453 -1789.203862
67162    gdb_67163             CC12C3CC1C(=O)CN23       2.78799    1.559040    1.487730   2.5803   75.18 -0.2324 -0.0158  0.2166   988.1181  0.148517 -401.937360 -401.929924 -401.928980 -401.969022  29.585 -1794.085254 -1805.417439 -1815.493351 -1671.075920
67163    gdb_67164             CC12C3CC1C(=O)NC23       2.93584    1.513040    1.461480   3.9417   75.34 -0.2278  0.0299  0.2577   995.1547  0.149559 -401.963115 -401.955677 -401.954733 -401.994642  29.827 -1810.246748 -1821.577678 -1831.653590 -1687.152700
67164    gdb_67165             CC12C3CC1C(=O)OC23       2.92609    1.550850    1.483430   4.5714   71.25 -0.2589  0.0105  0.2694   972.0030  0.137313 -421.841266 -421.834110 -421.833166 -421.872676  28.315 -1746.056343 -1756.675677 -1766.158593 -1629.626440
67165    gdb_67166             CC12C3CN1C(=N)OC23       2.94105    1.627900    1.569120   3.9150   72.87 -0.2440  0.0245  0.2685   945.3098  0.137395 -417.971310 -417.964136 -417.963192 -418.002714  28.476 -1666.785013 -1677.392425 -1686.875341 -1549.991156
67166    gdb_67167             CC12C3CN1C(=O)CC23       2.82326    1.564700    1.545860   3.9629   75.06 -0.2404 -0.0082  0.2323   974.8704  0.148569 -401.937122 -401.929677 -401.928733 -401.968842  29.530 -1793.935907 -1805.262444 -1815.338356 -1670.962968
67167    gdb_67168             CC12C3CN1C(=O)NC23       2.99191    1.584650    1.553040   4.8026   71.55 -0.2276  0.0271  0.2547   947.4761  0.137464 -417.997209 -417.989845 -417.988901 -418.028706  29.129 -1683.036869 -1693.525054 -1703.007970 -1566.301370
67168    gdb_67169             CC12C3CN1C(=O)OC23       2.99211    1.619830    1.571310   4.9643   67.53 -0.2562  0.0091  0.2652   926.4087  0.125272 -437.874515 -437.867495 -437.866551 -437.905824  27.510 -1618.316218 -1628.131714 -1637.021634 -1508.200311
67169    gdb_67170             CC12C3NC(=O)C1OC23       3.03137    1.541200    1.487130   4.5578   68.22 -0.2270  0.0063  0.2333   954.1805  0.125310 -437.872165 -437.864998 -437.864054 -437.903532  28.291 -1616.841572 -1626.564824 -1635.454744 -1506.762061
67170    gdb_67171             CC12C3NC1C(=N)OC23       2.95880    1.565870    1.501720   2.9125   73.45 -0.2264  0.0138  0.2402   967.1633  0.138177 -417.976408 -417.969256 -417.968311 -418.007809  28.423 -1669.984054 -1680.605271 -1690.087560 -1553.188314
67171    gdb_67172             CC12C3NC1C(=O)OC23       3.00310    1.561300    1.500570   3.9260   68.09 -0.2392 -0.0028  0.2365   948.1648  0.125984 -437.877169 -437.870168 -437.869223 -437.908489  27.470 -1619.981627 -1629.809045 -1638.698338 -1509.872623
67172    gdb_67173             CC12C3OC1C(=N)OC23       2.96474    1.587330    1.510000   3.8055   69.56 -0.2373  0.0031  0.2404   950.2104  0.125092 -437.847541 -437.840461 -437.839517 -437.878911  27.847 -1601.389790 -1611.167636 -1620.057556 -1491.312162
67173    gdb_67174             CC12C3OC1C(=O)OC23       3.01647    1.579900    1.507560   4.9824   64.14 -0.2509 -0.0132  0.2377   931.9224  0.112921 -457.747443 -457.740510 -457.739566 -457.778744  26.891 -1550.848333 -1559.829869 -1568.126793 -1447.464970
67174    gdb_67175             NC12C3NC(=O)C1OC23       3.03740    1.568160    1.501150   5.4521   64.77 -0.2243  0.0074  0.2317   923.6699  0.114214 -453.914292 -453.907222 -453.906278 -453.945509  28.157 -1494.672472 -1503.567412 -1511.864336 -1390.876209
67175    gdb_67176             NC12C3NC1C(=N)OC23       3.01866    1.573620    1.506750   2.2159   70.08 -0.2221  0.0132  0.2353   939.0598  0.127449 -434.020806 -434.013921 -434.012977 -434.051850  27.983 -1549.240027 -1559.139609 -1568.029529 -1438.597640
67176    gdb_67177             NC12C3NC1C(=O)NC23       3.07678    1.532120    1.478550   3.0085   68.71 -0.2170  0.0173  0.2343   943.4476  0.127549 -434.045162 -434.038149 -434.037205 -434.076254  28.513 -1564.523637 -1574.342897 -1583.232817 -1453.911370
67177    gdb_67178             NC12C3NC1C(=O)OC23       3.06505    1.569510    1.504380   3.5050   64.75 -0.2366 -0.0032  0.2334   920.1044  0.115272 -453.921634 -453.914911 -453.913966 -453.952583  27.025 -1499.279643 -1508.392329 -1516.688625 -1395.315207
67178    gdb_67179             NC12C3OC1C(=N)OC23       3.02325    1.595560    1.515230   3.3602   66.22 -0.2344  0.0024  0.2367   922.1070  0.114346 -453.892003 -453.885198 -453.884254 -453.922996  27.426 -1480.685924 -1489.747154 -1498.044078 -1376.749098
67179    gdb_67180             NC12C3OC1C(=O)OC23       3.07738    1.588950    1.511660   4.6609   60.81 -0.2506 -0.0138  0.2368   903.7392  0.102157 -473.791965 -473.785313 -473.784368 -473.822877  26.480 -1430.182117 -1438.450803 -1446.154104 -1332.932027
67180    gdb_67181             OC12C3CC(=O)C1NC23       2.86577    1.528900    1.495260   2.7812   68.21 -0.2306 -0.0214  0.2093   946.9519  0.125617 -437.856528 -437.849518 -437.848574 -437.887806  28.248 -1607.029214 -1616.850985 -1625.740905 -1496.893854
67181    gdb_67182             OC12C3CC(=O)C1OC23       2.86459    1.557800    1.502860   3.3730   64.20 -0.2414 -0.0275  0.2139   928.7997  0.112658 -457.730124 -457.723184 -457.722239 -457.761400  27.626 -1539.980505 -1548.957648 -1557.253945 -1436.581454
67182    gdb_67183             OC12C3CC1C(=N)OC23       2.97077    1.558940    1.495150   2.2345   69.25 -0.2382  0.0228  0.2610   943.0296  0.125777 -437.859073 -437.852120 -437.851176 -437.890178  28.116 -1608.626224 -1618.483763 -1627.373683 -1498.382305
67183    gdb_67184             OC12C3CC1C(=O)CC23       2.81084    1.508530    1.471140   2.2938   71.20 -0.2346 -0.0122  0.2224   973.2167  0.136779 -421.818814 -421.811566 -421.810622 -421.850265  29.242 -1731.967511 -1742.529115 -1752.012031 -1615.563336
67184    gdb_67185             OC12C3CC1C(=O)NC23       3.02004    1.518740    1.469240   3.1169   67.92 -0.2295  0.0263  0.2559   946.8586  0.125834 -437.883353 -437.876238 -437.875294 -437.914540  28.721 -1623.862143 -1633.618025 -1642.507945 -1513.669680
67185    gdb_67186             OC12C3CC1C(=O)OC23       3.01420    1.555060    1.493850   3.3125   63.92 -0.2571  0.0062  0.2633   923.5785  0.113653 -457.760697 -457.753907 -457.752963 -457.791707  27.128 -1559.165337 -1568.236607 -1576.533531 -1455.599369
67186    gdb_67187             OC12C3NC(=N)C1OC23       3.01794    1.570800    1.509680   3.1070   66.50 -0.2166  0.0107  0.2273   922.4347  0.113941 -453.889132 -453.882249 -453.881305 -453.920090  27.938 -1478.884346 -1487.896630 -1496.193554 -1374.925557
67187    gdb_67188             OC12C3NC(=O)C1OC23       3.11511    1.549390    1.494850   4.1595   60.98 -0.2334  0.0004  0.2338   905.9001  0.101607 -473.791114 -473.784311 -473.783366 -473.822071  27.137 -1429.648107 -1437.822039 -1445.525340 -1332.426255
67188    gdb_67189             OC12C3NC1C(=N)OC23       3.04422    1.571630    1.513460   2.6293   66.16 -0.2278  0.0088  0.2365   918.7074  0.114525 -453.894942 -453.888165 -453.887221 -453.925925  27.237 -1482.530173 -1491.608973 -1499.905897 -1378.587072
67189    gdb_67190             OC12C3NC1C(=O)NC23       3.09895    1.532850    1.485150   3.5897   64.88 -0.2213  0.0129  0.2342   922.6576  0.114604 -453.919797 -453.912896 -453.911952 -453.950820  27.794 -1498.126909 -1507.127898 -1515.424822 -1394.208909
67190    gdb_67191             OC12C3NC1C(=O)OC23       3.08887    1.568240    1.511420   2.9789   60.90 -0.2426 -0.0080  0.2345   899.6364  0.102335 -473.795617 -473.788999 -473.788055 -473.826512  26.273 -1432.473780 -1440.763802 -1448.467730 -1335.213023
67191    gdb_67192             OC12C3OC1C(=N)OC23       3.04728    1.593350    1.522180   3.4130   62.35 -0.2418 -0.0029  0.2389   901.8767  0.101405 -473.765957 -473.759252 -473.758308 -473.796905  26.664 -1413.861863 -1422.097291 -1429.801219 -1316.634364
67192    gdb_67193             OC12C3OC1C(=O)OC23       3.09895    1.587450    1.519090   4.0770   57.01 -0.2589 -0.0194  0.2394   883.3903  0.089229 -493.665687 -493.659137 -493.658192 -493.696558  25.697 -1363.212474 -1370.656614 -1377.766918 -1272.674221
67193    gdb_67194             CC12C3C(C#C)C1CN23       2.96570    1.472100    1.210540   1.2781   81.70 -0.2338  0.0473  0.2812  1076.1293  0.147120 -364.715116 -364.707124 -364.706180 -364.747372  31.416 -1791.300997 -1802.284914 -1812.360826 -1668.920426
67194    gdb_67195             CC12C3C(C#N)C1CN23       2.97018    1.483930    1.219890   2.9636   76.40 -0.2545  0.0272  0.2817  1047.8709  0.136897 -380.822960 -380.815343 -380.814399 -380.855031  29.286 -1710.369906 -1720.699959 -1730.182875 -1594.250620
67195    gdb_67196             CC12C3CC1C(C#C)C23       2.84066    1.476750    1.202410   0.9394   85.41 -0.2387  0.0554  0.2941  1099.1977  0.158826 -348.675060 -348.666941 -348.665997 -348.707403  32.262 -1914.769667 -1926.563072 -1937.231980 -1786.066317
67196    gdb_67197             CC12C3CC1C(C#C)N23       2.89026    1.535320    1.237830   1.9642   81.86 -0.2362  0.0397  0.2759  1060.8073  0.146976 -364.714741 -364.706762 -364.705818 -364.746938  31.447 -1791.065681 -1802.057756 -1812.133668 -1668.648087
67197    gdb_67198             CC12C3CC1C(C#N)C23       2.84367    1.490000    1.211990   4.1800   79.96 -0.2586  0.0359  0.2945  1070.5360  0.148672 -364.784085 -364.776347 -364.775403 -364.816238  30.104 -1834.579665 -1845.722970 -1855.798882 -1712.134461
67198    gdb_67199             CC12C3CC1C(C#N)N23       2.89226    1.550810    1.248440   4.7331   76.43 -0.2575  0.0191  0.2766  1032.4724  0.136690 -380.821799 -380.814179 -380.813235 -380.853826  29.371 -1709.641368 -1719.969539 -1729.452455 -1593.494472
67199    gdb_67200             CC12C3CN1C(C#C)C23       2.94373    1.510820    1.244860   1.8777   81.96 -0.2286  0.0382  0.2668  1060.2690  0.146950 -364.703236 -364.695241 -364.694297 -364.735462  31.505 -1783.846190 -1794.828225 -1804.904137 -1661.446794
67200    gdb_67201             CC12C3CN1C(C#N)C23       2.94510    1.525750    1.255560   4.8331   76.48 -0.2494  0.0176  0.2670  1031.8554  0.136678 -380.810512 -380.802879 -380.801934 -380.842565  29.424 -1702.558674 -1712.878687 -1722.360975 -1586.428093
67201    gdb_67202             CC12C3NC1C(C#N)C23       2.86834    1.511320    1.223510   3.5402   76.60 -0.2401  0.0308  0.2709  1044.0753  0.137253 -380.821442 -380.813831 -380.812887 -380.853534  29.353 -1709.417347 -1719.751165 -1729.234081 -1593.311239
67202    gdb_67203             CC12C3OC1C(C#C)C23       2.85633    1.517180    1.216380   1.7291   77.46 -0.2299  0.0486  0.2785  1054.4949  0.134560 -384.587762 -384.579856 -384.578912 -384.620024  30.862 -1723.656154 -1733.805484 -1743.288400 -1608.016913
67203    gdb_67204             CC12C3OC1C(C#N)C23       2.86014    1.530800    1.226080   3.3517   72.25 -0.2521  0.0284  0.2804  1026.4148  0.124309 -400.695678 -400.688141 -400.687197 -400.727757  28.755 -1642.770244 -1652.261945 -1661.151865 -1533.393543
67204    gdb_67205             OC12C3CC1C(C#C)C23       2.93235    1.473800    1.206440   1.9620   78.23 -0.2366  0.0527  0.2893  1057.1204  0.135307 -384.593210 -384.585485 -384.584541 -384.625131  31.016 -1727.074823 -1737.337733 -1746.820649 -1611.221601
67205    gdb_67206             OC12C3CC1C(C#N)C23       2.93969    1.483320    1.214160   5.3351   72.80 -0.2568  0.0332  0.2900  1029.6712  0.125125 -400.701598 -400.694258 -400.693314 -400.733322  28.861 -1646.485097 -1656.100417 -1664.990337 -1536.885630
67206    gdb_67207             OC12C3NC1C(C#N)C23       2.97029    1.502500    1.225850   4.5787   69.48 -0.2426  0.0281  0.2707  1003.5092  0.113716 -416.739381 -416.732193 -416.731249 -416.771013  28.084 -1521.590098 -1530.411620 -1538.708544 -1418.310275
67207    gdb_67208             OC12C3OC1C(C#C)C23       2.94799    1.515580    1.221600   1.2509   70.42 -0.2326  0.0449  0.2775  1011.9266  0.111102 -420.506401 -420.498937 -420.497993 -420.538187  29.530 -1536.268161 -1544.917118 -1553.214042 -1433.445164
67208    gdb_67209             OC12C3OC1C(C#N)C23       2.95701    1.524140    1.228620   4.1857   65.25 -0.2550  0.0248  0.2798   985.5089  0.100817 -436.613628 -436.606536 -436.605592 -436.645221  27.429 -1454.949898 -1462.943107 -1470.647035 -1358.383165
67209    gdb_67210              CC1(C)C2C3CC1C23O       2.58810    1.675700    1.295690   1.2245   81.91 -0.2310  0.0734  0.3044  1068.5222  0.181867 -387.039499 -387.030975 -387.030031 -387.071692  34.718 -2006.439947 -2019.755688 -2031.610588 -1864.015485
67210    gdb_67211              CC1(C)C2C3OC1C23O       2.64814    1.712390    1.310330   0.9064   74.32 -0.2272  0.0675  0.2947  1026.1763  0.157553 -422.955843 -422.947528 -422.946584 -422.987932  33.331 -1817.611821 -1829.280979 -1839.949887 -1688.237036
67211    gdb_67212              CC1(O)C2C3CC1C23O       2.66440    1.685120    1.310520   2.3333   74.88 -0.2315  0.0755  0.3070  1024.8569  0.158020 -422.965209 -422.956890 -422.955946 -422.997256  33.663 -1823.489071 -1835.155718 -1845.824626 -1694.087930
67212    gdb_67213              CC1(O)C2C3NC1C23O       2.68096    1.717770    1.318130   2.2550   71.32 -0.2131  0.0694  0.2825  1001.3375  0.146673 -438.998336 -438.990164 -438.989219 -439.030272  32.926 -1695.672390 -1706.542101 -1716.617385 -1572.578970
67213    gdb_67214              CC1(O)C2C3OC1C23O       2.72805    1.721700    1.325930   0.9575   67.30 -0.2289  0.0694  0.2983   982.5724  0.133851 -458.880406 -458.872353 -458.871409 -458.912278  32.174 -1633.941192 -1643.997024 -1653.479940 -1517.545175
67214    gdb_67215            CC12C3CC1C(C)(C)C23       2.57211    1.642340    1.279780   0.4495   89.50 -0.2334  0.0912  0.3245  1121.7219  0.205306 -351.120037 -351.111109 -351.110165 -351.152656  35.976 -2193.311500 -2208.151460 -2221.192352 -2038.039418
67215    gdb_67216            CC12C3CC1C(C)(C)N23       2.56673    1.740180    1.331040   1.5518   85.73 -0.2283  0.0904  0.3187  1077.7564  0.193436 -367.164675 -367.155825 -367.154881 -367.197266  35.275 -2072.718075 -2086.717801 -2099.165697 -1923.805797
67216    gdb_67217            CC12C3CC1C(C)(O)C23       2.61389    1.675000    1.299720   1.0389   82.46 -0.2328  0.0795  0.3122  1074.1165  0.181621 -387.047460 -387.038782 -387.037838 -387.079886  34.850 -2011.435546 -2024.654651 -2036.509551 -1869.157293
67217    gdb_67218              CC12C3N1CC2C3(C)C       2.70249    1.628310    1.289460   1.7437   85.57 -0.2298  0.0849  0.3147  1099.0594  0.193559 -367.160220 -367.151372 -367.150427 -367.192833  35.199 -2069.922523 -2083.923504 -2096.370772 -1921.024050
67218    gdb_67219              CC12C3N1CC2C3(C)O       2.75354    1.656700    1.310830   3.0650   78.46 -0.2303  0.0691  0.2994  1048.2371  0.169973 -403.091860 -403.083305 -403.082361 -403.124179  33.990 -1890.692775 -1903.099883 -1914.361787 -1754.724752
67219    gdb_67220            CC12C3OC1C(C)(C)C23       2.63289    1.677010    1.293290   1.8599   81.78 -0.2237  0.0836  0.3073  1079.9921  0.180923 -387.035766 -387.026996 -387.026052 -387.068333  34.693 -2004.097456 -2017.258830 -2029.113730 -1861.907682
67220    gdb_67221            CC12C3OC1C(C)(O)C23       2.68108    1.707110    1.313780   0.7498   74.72 -0.2241  0.0733  0.2974  1032.6535  0.157344 -422.962025 -422.953538 -422.952593 -422.994374  33.487 -1821.491082 -1833.052308 -1843.720588 -1692.279449
67221    gdb_67222             CC12C3CC(C1O3)C2=O       2.57202    2.006480    1.445940   1.5020   71.10 -0.2335 -0.0161  0.2174   927.3123  0.136654 -421.801841 -421.794687 -421.793742 -421.833206  28.422 -1721.316800 -1731.937390 -1741.419679 -1604.858660
67222    gdb_67223             CC12C3CC1C(C3)C2=O       2.52103    1.981280    1.445850   3.0694   78.78 -0.2290 -0.0008  0.2282   963.1730  0.160989 -385.883575 -385.876225 -385.875281 -385.915039  29.714 -1908.938854 -1921.214185 -1931.883093 -1779.427899
67223    gdb_67224             CC12C3CC1C(O3)C2=O       2.58687    2.017610    1.462940   3.2650   71.64 -0.2245 -0.0154  0.2091   923.6318  0.136516 -421.796781 -421.789587 -421.788643 -421.828204  28.495 -1718.141605 -1728.737094 -1738.220010 -1601.719860
67224    gdb_67225             CC12C3CN1C(C3)C2=O       2.55960    2.038700    1.478470   3.3061   75.22 -0.2400 -0.0184  0.2216   934.3189  0.149004 -401.913594 -401.906345 -401.905401 -401.944980  29.048 -1779.171875 -1790.621404 -1800.697316 -1655.989348
67225    gdb_67226               CC12C3CN1CC3C2=O       2.59720    2.021300    1.486250   2.7616   75.23 -0.2352 -0.0152  0.2200   930.4133  0.149147 -401.908659 -401.901434 -401.900490 -401.940026  28.991 -1776.075118 -1787.539708 -1797.615620 -1652.880669
67226    gdb_67227             OC12C3CC(C1N3)C2=O       2.66929    1.994020    1.480850   2.3364   68.15 -0.2356 -0.0153  0.2203   893.7856  0.126062 -437.846846 -437.839992 -437.839048 -437.877850  27.713 -1600.953672 -1610.873334 -1619.763254 -1490.646374
67227    gdb_67228             OC12C3CC(C1O3)C2=O       2.69594    1.995610    1.476770   0.9099   64.00 -0.2366 -0.0239  0.2128   879.0544  0.113081 -457.724210 -457.717405 -457.716461 -457.755227  27.168 -1536.269416 -1545.331274 -1553.628198 -1432.707841
67228    gdb_67229             OC12C3CC1C(C3)C2=O       2.62141    1.985700    1.478150   2.2442   71.76 -0.2340 -0.0059  0.2281   913.8564  0.137602 -421.808776 -421.801818 -421.800874 -421.839837  28.382 -1725.668575 -1736.412157 -1745.895073 -1609.019672
67229    gdb_67230             OC12C3CC1C(O3)C2=O       2.68702    2.022570    1.494690   2.4408   64.77 -0.2299 -0.0209  0.2090   875.0485  0.113091 -457.720622 -457.713824 -457.712879 -457.751623  27.158 -1534.017914 -1543.084164 -1551.380461 -1430.446299
67230    gdb_67231             CC12C3C(C=O)C1CN23       3.10794    1.316900    1.121230   2.5031   77.24 -0.2494 -0.0239  0.2255  1124.2105  0.147301 -401.893982 -401.886062 -401.885118 -401.926574  30.169 -1766.865169 -1777.893639 -1787.969551 -1644.439418
67231    gdb_67232             CC12C3CC1C(C=O)C23       2.94044    1.327630    1.114090   3.4206   80.59 -0.2384 -0.0157  0.2227  1147.4441  0.159109 -385.853985 -385.845952 -385.845008 -385.886632  30.978 -1890.370863 -1902.217605 -1912.886513 -1761.602251
67232    gdb_67233             CC12C3CC1C(C=O)N23       2.73967    1.623440    1.320120   2.2269   75.74 -0.2443 -0.0288  0.2155  1018.8862  0.146983 -401.893268 -401.885275 -401.884331 -401.926094  30.213 -1766.417127 -1777.399790 -1787.475702 -1644.138213
67233    gdb_67234             CC12C3CC1N(C=O)C23       3.76677    1.251540    1.176460   4.2158   77.76 -0.2285  0.0206  0.2491  1108.7176  0.147843 -401.912444 -401.904612 -401.903668 -401.944806  30.032 -1778.450240 -1789.533931 -1799.609843 -1655.880162
67234    gdb_67235             CC12C3CN1C(C=O)C23       3.03550    1.364030    1.157230   3.7684   76.70 -0.2350 -0.0237  0.2113  1105.0680  0.146972 -401.882413 -401.874399 -401.873455 -401.915189  30.395 -1759.605517 -1770.575002 -1780.650914 -1637.295228
67235    gdb_67236             CC12C3OC1C(C=O)C23       2.68787    1.690720    1.320590   1.7934   72.23 -0.2385 -0.0289  0.2097   992.9320  0.134597 -421.765881 -421.758003 -421.757059 -421.798454  29.610 -1698.751577 -1708.917850 -1718.400766 -1583.051467
67236    gdb_67237             OC12C3CC1C(C=O)C23       3.01001    1.342780    1.125820   4.2479   73.04 -0.2371 -0.0157  0.2214  1096.5254  0.135521 -421.772932 -421.765267 -421.764323 -421.805235  29.773 -1703.176143 -1713.476075 -1722.958991 -1587.306606
67237    gdb_67238             OC12C3CC1N(C=O)C23       3.88883    1.252410    1.176490   3.3220   70.09 -0.2319  0.0162  0.2481  1057.4715  0.124256 -437.831292 -437.823865 -437.822921 -437.863221  28.809 -1591.193397 -1600.753496 -1609.643416 -1481.466545
67238    gdb_67239     OC12C3[NH2+]C1[C-](C=O)C23       2.92353    1.177800    0.983140   2.2456   74.59 -0.2229 -0.0775  0.1454  1200.1421  0.122396 -437.819324 -437.810696 -437.809752 -437.852510  32.310 -1583.683369 -1592.489830 -1601.379750 -1474.745296
67239    gdb_67240             OC12C3OC1C(C=O)C23       2.76505    1.645450    1.318460   2.0667   65.09 -0.2404 -0.0261  0.2143   961.1658  0.111011 -457.683780 -457.676327 -457.675383 -457.715925  28.325 -1510.899227 -1519.554459 -1527.851383 -1408.045482
67240    gdb_67241            CC12C3CC1C1(CC1)C23       2.98857    1.519700    1.276900   0.5649   87.25 -0.2289  0.0999  0.3287  1093.5019  0.183155 -349.893409 -349.885516 -349.884572 -349.925302  32.297 -2051.443010 -2065.155337 -2077.010237 -1909.086318
67241    gdb_67242            CC12C3CC1C1(CC1)N23       2.96044    1.622530    1.330700   1.6587   83.44 -0.2321  0.0938  0.3259  1046.7993  0.171238 -365.937407 -365.929628 -365.928683 -365.969192  31.575 -1930.447980 -1943.342662 -1954.603939 -1794.400891
67242    gdb_67243            CC12C3CC1C1(CO1)C23       3.00775    1.557560    1.297420   1.7550   79.71 -0.2399  0.0978  0.3377  1046.1424  0.159284 -385.818223 -385.810603 -385.809659 -385.849974  30.617 -1867.929886 -1880.035789 -1890.704697 -1738.599026
67243    gdb_67244            CC12C3CN1C1(CC1)C23       3.07662    1.584690    1.340690   1.5973   83.55 -0.2189  0.0914  0.3103  1044.7032  0.171278 -365.926307 -365.918549 -365.917604 -365.958048  31.585 -1923.482630 -1936.390490 -1947.651767 -1787.407931
67244    gdb_67245              CC12C3N1CC2C31CC1       3.19785    1.496890    1.285280   1.7127   83.43 -0.2270  0.0908  0.3178  1071.8503  0.171484 -365.933794 -365.926024 -365.925080 -365.965599  31.448 -1928.180790 -1941.081120 -1952.343024 -1792.146251
67245    gdb_67246              CC12C3N1CC2C31CN1       3.26794    1.503660    1.296740   1.8651   79.74 -0.2342  0.0790  0.3132  1045.1642  0.160432 -381.977561 -381.969978 -381.969034 -382.009241  30.451 -1807.040805 -1819.169299 -1829.838207 -1677.305202
67246    gdb_67247              CC12C3N1CC2C31CO1       3.30978    1.508460    1.303150   2.7789   75.75 -0.2395  0.0856  0.3250  1025.1840  0.147746 -401.861240 -401.853773 -401.852829 -401.892860  29.670 -1746.319269 -1757.632001 -1767.707913 -1623.283579
67247    gdb_67248            CC12C3OC1C1(CC1)C23       3.04726    1.546320    1.286870   1.9277   79.63 -0.2243  0.0799  0.3043  1054.7274  0.158853 -385.805051 -385.797337 -385.796392 -385.836916  30.945 -1859.664337 -1871.711255 -1882.379535 -1730.405013
67248    gdb_67249            CC12C3OC1C1(CN1)C23       3.06063    1.566010    1.298910   1.1876   75.85 -0.2239  0.0688  0.2927  1028.5200  0.147719 -401.844819 -401.837285 -401.836341 -401.876557  29.987 -1736.014944 -1747.285633 -1757.361545 -1613.053300
67249    gdb_67250            CC12C3OC1C1(CO1)C23       3.05833    1.587980    1.308660   1.3392   72.05 -0.2291  0.0699  0.2990  1007.0545  0.134966 -421.727811 -421.720374 -421.719430 -421.759518  29.272 -1674.862309 -1685.305314 -1694.788230 -1558.618777
67250    gdb_67251            OC12C3CC1C1(CC1)C23       3.04849    1.533170    1.286470   1.3053   79.66 -0.2296  0.0747  0.3043  1042.7358  0.159661 -385.812245 -385.804745 -385.803801 -385.843717  31.058 -1864.178637 -1876.359842 -1887.028750 -1734.672702
67251    gdb_67252            OC12C3CC1C1(CN1)C23       3.07515    1.548860    1.297660   2.8034   75.87 -0.2285  0.0709  0.2994  1017.2778  0.148486 -401.852826 -401.845498 -401.844554 -401.884191  30.108 -1741.039408 -1752.439364 -1762.515276 -1617.843704
67252    gdb_67253            OC12C3CC1C1(CO1)C23       3.08533    1.565560    1.305890   2.9497   72.10 -0.2419  0.0683  0.3101   996.9766  0.135715 -421.736061 -421.728830 -421.727885 -421.767394  29.387 -1680.039258 -1690.611530 -1700.093818 -1563.561038
67253    gdb_67254            OC12C3NC1C1(CN1)C23       3.13094    1.559970    1.305450   1.7401   72.12 -0.2187  0.0712  0.2900   994.6418  0.137254 -417.890076 -417.882908 -417.881964 -417.921353  29.238 -1615.809947 -1626.421124 -1635.904040 -1498.936396
67254    gdb_67255            OC12C3NC1C1(CO1)C23       3.13874    1.577370    1.313870   2.1576   68.34 -0.2227  0.0684  0.2910   974.4230  0.124466 -437.772518 -437.765446 -437.764501 -437.803759  28.529 -1554.312183 -1564.095048 -1572.984340 -1444.153605
67255    gdb_67256            OC12C3OC1C1(CC1)C23       3.10635    1.561450    1.297020   0.9110   72.20 -0.2275  0.0671  0.2946  1003.7411  0.135460 -421.724501 -421.717235 -421.716291 -421.755880  29.606 -1672.785254 -1683.335563 -1692.818479 -1556.335899
67256    gdb_67257            OC12C3OC1C1(CN1)C23       3.12930    1.578760    1.308650   1.6037   68.42 -0.2258  0.0624  0.2882   978.3206  0.124253 -437.763676 -437.756583 -437.755639 -437.794938  28.657 -1548.763748 -1558.533436 -1567.423356 -1438.618348
67257    gdb_67258            OC12C3OC1C1(CO1)C23       3.13648    1.597570    1.317780   1.7031   64.60 -0.2335  0.0600  0.2935   957.7488  0.111497 -457.646156 -457.639165 -457.638220 -457.677375  27.934 -1487.289829 -1496.234970 -1504.531266 -1383.855010
67258    gdb_67259              CC12C3CC1C1C3CC21       2.59580    2.125400    1.686320   0.1347   85.05 -0.2517  0.1014  0.3532   925.3180  0.185524 -349.918157 -349.911414 -349.910470 -349.948677  29.336 -2066.972603 -2081.406565 -2093.261465 -1923.754341
67259    gdb_67260              CC12C3CC1C1C3OC21       2.64071    2.162760    1.708520   1.7275   77.11 -0.2338  0.0818  0.3156   885.1447  0.161569 -385.838197 -385.831681 -385.830737 -385.868629  27.847 -1880.463750 -1893.262424 -1903.931332 -1750.305206
67260    gdb_67261              CC12C3CC1N1C3CC21       2.65237    2.159470    1.706080   1.7818   81.15 -0.2185  0.0956  0.3141   902.0348  0.173891 -365.955877 -365.949216 -365.948272 -365.986373  28.565 -1942.038071 -1955.634309 -1966.896213 -1805.182123
67261    gdb_67262              CC12C3CC4C3C1OC24       2.64423    2.172570    1.698570   1.7330   77.15 -0.2356  0.0814  0.3170   886.9647  0.161578 -385.838804 -385.832291 -385.831347 -385.869232  27.835 -1880.844648 -1893.645204 -1904.314112 -1750.683594
67262    gdb_67263              CC12C3CN1C1C3OC21       2.76717    2.183010    1.747740   1.0676   73.22 -0.2275  0.0646  0.2921   855.6829  0.149874 -401.874521 -401.868141 -401.867196 -401.904851  27.022 -1754.653216 -1766.648051 -1776.723335 -1630.808040
67263    gdb_67264              CC12C3OC1C1C3CN21       2.62063    2.304110    1.749070   0.9754   73.33 -0.2278  0.0648  0.2926   854.4933  0.149836 -401.875255 -401.868858 -401.867914 -401.905616  27.017 -1755.113808 -1767.097974 -1777.173886 -1631.288084
67264    gdb_67265              CC12C3OC1C1C3OC21       2.68664    2.213770    1.720440   1.4053   69.23 -0.2261  0.0709  0.2970   847.2830  0.137588 -421.755218 -421.748937 -421.747993 -421.785545  26.357 -1692.060448 -1703.228853 -1712.711769 -1574.950954
67265    gdb_67266              OC12C3CC1C1C3CC21       2.66814    2.142110    1.714350   1.2467   77.54 -0.2411  0.0772  0.3184   877.4815  0.161905 -385.842388 -385.835909 -385.834965 -385.872672  28.217 -1883.093641 -1895.915532 -1906.584440 -1752.842225
67266    gdb_67267              OC12C3CC1C1C3OC21       2.71330    2.180940    1.737870   0.7823   69.60 -0.2274  0.0717  0.2992   837.2196  0.138012 -421.761615 -421.755412 -421.754467 -421.791743  26.665 -1696.074623 -1707.291974 -1716.774263 -1578.840254
67267    gdb_67268              OC12C3CC1N1C3CC21       2.69989    2.195330    1.742890   0.9631   73.84 -0.2222  0.0728  0.2950   852.9538  0.150490 -401.881010 -401.874722 -401.873777 -401.911142  27.249 -1758.725122 -1770.777687 -1780.852972 -1634.755699
67268    gdb_67269              OC12C3CC1N1CC2C31       2.72528    2.189520    1.747540   1.2773   73.78 -0.2100  0.0696  0.2795   849.9728  0.150200 -401.872084 -401.865722 -401.864778 -401.902289  27.439 -1753.123977 -1765.130106 -1775.206018 -1629.200362
67269    gdb_67270              OC12C3CC4C3C1OC24       2.65109    2.239090    1.726590   0.6055   69.66 -0.2412  0.0727  0.3139   838.8273  0.138091 -421.762549 -421.756394 -421.755450 -421.792626  26.583 -1696.660717 -1707.908188 -1717.391104 -1579.394345
67270    gdb_67271              OC12C3NC1C1C3OC21       2.70821    2.241620    1.748740   2.2742   65.74 -0.2243  0.0634  0.2877   815.1184  0.126877 -437.800692 -437.794697 -437.793753 -437.830675  25.741 -1571.991621 -1582.450314 -1591.340234 -1461.043637
67271    gdb_67272              OC12C3OC1C1C3OC21       2.73262    2.251020    1.747630   1.0925   61.81 -0.2240  0.0597  0.2836   800.1037  0.113848 -457.676348 -457.670347 -457.669403 -457.706409  25.239 -1506.235581 -1515.801955 -1524.098879 -1402.074107
67272    gdb_67273              CC12C3CC1C1CC3C21       2.96344    1.837580    1.688350   0.2534   84.81 -0.2414  0.0845  0.3260   939.8077  0.185079 -349.897560 -349.890741 -349.889797 -349.928138  29.635 -2054.047800 -2068.434071 -2080.288971 -1910.865934
67273    gdb_67274              CC12C3CC1C1CC3N21       2.96963    1.913920    1.734980   1.5920   80.63 -0.2088  0.0714  0.2802   908.7369  0.173703 -365.942773 -365.936070 -365.935126 -365.973294  28.720 -1933.815193 -1947.385075 -1958.646979 -1796.974933
67274    gdb_67275              CC12C3CC1C1OC3C21       3.07677    1.875900    1.710420   1.7881   77.12 -0.2358  0.0594  0.2952   894.7942  0.161081 -385.821215 -385.814635 -385.813691 -385.851669  28.128 -1869.807393 -1882.565906 -1893.234814 -1739.662653
67275    gdb_67276              CC12C3CC1N1CC3C21       3.02907    1.876020    1.725430   1.6605   81.20 -0.2023  0.0789  0.2811   911.6225  0.173475 -365.930364 -365.923669 -365.922725 -365.960881  28.738 -1926.028434 -1939.603336 -1950.865240 -1789.185664
67276    gdb_67277              CC12C3CN1C1CN3C21       3.15049    1.917000    1.781640   0.2619   77.77 -0.1948  0.0672  0.2619   878.5551  0.161728 -381.964639 -381.958088 -381.957144 -381.995041  27.913 -1798.932134 -1811.708217 -1822.377125 -1668.394574
67277    gdb_67278              CC12C3OC1C1CC3C21       3.09336    1.871380    1.711870   1.7040   77.35 -0.2357  0.0589  0.2945   898.6113  0.161136 -385.821769 -385.815172 -385.814228 -385.852257  28.110 -1870.155033 -1882.902878 -1893.571786 -1740.031629
67278    gdb_67279              CC12C3OC1C1CC3N21       3.09496    1.948480    1.756860   0.4013   73.41 -0.2198  0.0434  0.2632   868.3737  0.149584 -401.864743 -401.858257 -401.857312 -401.895176  27.236 -1748.517433 -1760.445752 -1770.521036 -1624.736890
67279    gdb_67280              CC12C3OC1C1OC3C21       3.20066    1.905470    1.724510   2.9874   69.81 -0.2237  0.0346  0.2583   857.7318  0.137031 -421.736555 -421.730220 -421.729276 -421.766912  26.526 -1680.349248 -1691.483767 -1700.966683 -1563.258578
67280    gdb_67281              OC12C3CC1C1CC3C21       2.97042    1.880850    1.714530   1.1300   77.21 -0.2247  0.0724  0.2971   889.2282  0.161432 -385.821778 -385.815237 -385.814293 -385.852096  28.536 -1870.160680 -1882.943666 -1893.612574 -1739.930600
67281    gdb_67282              OC12C3CC1C1OC3C21       3.08709    1.920910    1.737830   1.6013   69.63 -0.2366  0.0539  0.2906   844.1222  0.137485 -421.744694 -421.738426 -421.737482 -421.774847  26.987 -1685.456544 -1696.633106 -1706.116022 -1568.237862
67282    gdb_67283              OC12C3CC1N1CC3C21       3.03648    1.921850    1.753450   2.3316   73.72 -0.2035  0.0642  0.2676   861.1583  0.149784 -401.853529 -401.847098 -401.846154 -401.883808  27.649 -1741.480547 -1753.443379 -1763.519291 -1617.603368
67283    gdb_67284              OC12C3NC1C1OC3C21       3.17434    1.938060    1.754230   0.6149   66.03 -0.2207  0.0406  0.2613   820.9561  0.126534 -437.788609 -437.782577 -437.781633 -437.818597  25.916 -1564.409430 -1574.844905 -1583.734825 -1453.464584
67284    gdb_67285              OC12C3OC1C1CC3C21       3.10088    1.915980    1.738590   0.4072   69.83 -0.2389  0.0513  0.2902   847.7741  0.137633 -421.745692 -421.739460 -421.738516 -421.775815  26.872 -1686.082798 -1697.281951 -1706.764867 -1568.845291
67285    gdb_67286              OC12C3OC1C1NC3C21       3.15430    1.944440    1.752840   1.3347   66.16 -0.2221  0.0390  0.2611   822.6301  0.126562 -437.788291 -437.782249 -437.781305 -437.818295  25.906 -1564.209882 -1574.639082 -1583.529002 -1453.275076
67286    gdb_67287              OC12C3OC1C1OC3C21       3.20834    1.952550    1.752150   1.9970   62.41 -0.2299  0.0290  0.2590   806.9413  0.113518 -457.659877 -457.653921 -457.652977 -457.689848  25.277 -1495.899880 -1505.494492 -1513.791416 -1391.681930
67287    gdb_67288              CC12C3CC1C3C21CC1       2.99585    1.569260    1.305330   0.2250   87.80 -0.2528  0.0917  0.3445  1071.7968  0.182571 -349.867457 -349.859595 -349.858651 -349.899260  32.259 -2035.157897 -2048.889676 -2060.744576 -1892.744729
67288    gdb_67289              CC12C3CC1C3C21CN1       3.03428    1.587760    1.313040   1.7365   83.90 -0.2332  0.0733  0.3065  1045.5544  0.171475 -365.910189 -365.902487 -365.901543 -365.941896  31.298 -1913.368440 -1926.311440 -1937.573344 -1777.272405
67289    gdb_67290              CC12C3CC1C3C21CO1       3.06574    1.598990    1.315810   1.7876   80.12 -0.2518  0.0956  0.3475  1026.9708  0.158881 -385.794877 -385.787283 -385.786339 -385.826551  30.491 -1853.280061 -1865.402279 -1876.071187 -1723.900882
67290    gdb_67291              CC12C3CC1N3C21CC1       2.95060    1.635890    1.333000   1.9100   84.04 -0.2301  0.0896  0.3197  1042.1138  0.170620 -365.902648 -365.894837 -365.893893 -365.934430  31.684 -1908.636394 -1921.510997 -1932.772901 -1772.587423
67291    gdb_67292              CC12C3CN1C3C21CC1       3.06673    1.596960    1.333900   1.6301   84.39 -0.2214  0.0872  0.3085  1041.9118  0.170810 -365.899386 -365.891599 -365.890654 -365.931159  31.554 -1906.589460 -1919.479122 -1930.740399 -1770.534841
67292    gdb_67293              CC12C3CN1C3C21CN1       3.10434    1.614260    1.340640   1.7867   80.51 -0.2269  0.0669  0.2938  1016.5797  0.159699 -381.940538 -381.932922 -381.931978 -381.972196  30.599 -1783.808539 -1795.916325 -1806.585233 -1654.059131
67293    gdb_67294              CC12C3CN1C3C21CO1       3.13545    1.624710    1.342820   0.7843   76.73 -0.2336  0.0753  0.3089   998.4840  0.147041 -401.824001 -401.816489 -401.815545 -401.855627  29.813 -1722.951461 -1734.235956 -1744.311868 -1599.919537
67294    gdb_67295              CC12C3OC1C3C21CC1       3.04951    1.572800    1.297810   1.8019   79.48 -0.2289  0.0909  0.3198  1036.0516  0.158152 -385.780127 -385.772434 -385.771490 -385.811881  31.063 -1844.024303 -1856.084398 -1866.753306 -1714.695325
67295    gdb_67296              CC12C3OC1C3C21NC1       3.08873    1.590340    1.304450   1.7466   75.82 -0.2288  0.0782  0.3070  1011.3283  0.147050 -401.822321 -401.814788 -401.813844 -401.853984  30.107 -1721.897246 -1733.168563 -1743.244475 -1598.888539
67296    gdb_67297              CC12C3OC1C3C21OC1       3.12425    1.602380    1.308070   1.8028   71.91 -0.2338  0.0868  0.3206   991.4604  0.134392 -421.705829 -421.698411 -421.697467 -421.737433  29.324 -1661.068406 -1671.523334 -1681.006250 -1544.760241
67297    gdb_67298              OC12C3CC1C3C21CC1       3.12375    1.578540    1.327680   1.2455   80.51 -0.2429  0.0670  0.3099  1024.5681  0.158928 -385.793639 -385.786001 -385.785056 -385.825268  31.152 -1852.503204 -1864.597813 -1875.266093 -1723.095788
67298    gdb_67299              OC12C3CC1C3C21CN1       3.16752    1.597680    1.336310   2.1108   76.62 -0.2340  0.0595  0.2935   998.1173  0.147866 -401.836536 -401.829065 -401.828121 -401.868057  30.168 -1730.817287 -1742.127509 -1752.203421 -1607.719474
67299    gdb_67300              OC12C3CC1C3C21CO1       3.19384    1.605410    1.335360   2.5674   72.87 -0.2524  0.0617  0.3141   981.6795  0.135194 -421.719103 -421.711761 -421.710816 -421.750547  29.370 -1669.397961 -1679.900579 -1689.382867 -1552.989394
67300    gdb_67301              OC12C3CC1N3C21CC1       3.06844    1.643800    1.354070   1.8536   77.09 -0.2472  0.0622  0.3094   995.2690  0.147148 -401.830932 -401.823412 -401.822468 -401.862453  30.422 -1727.300726 -1738.580200 -1748.656112 -1604.202913
67301    gdb_67302              OC12C3NC1C3C21NC1       3.21652    1.593710    1.329640   2.8513   72.75 -0.2317  0.0774  0.3091   980.9082  0.136739 -417.869757 -417.862587 -417.861643 -417.900999  29.193 -1603.059592 -1613.669514 -1623.152430 -1486.164078
67302    gdb_67303              OC12C3NC1C3C21CO1       3.25529    1.606140    1.333810   2.3706   68.81 -0.2355  0.0755  0.3111   960.8155  0.124100 -437.753763 -437.746707 -437.745763 -437.784950  28.394 -1542.543251 -1552.336157 -1561.226077 -1432.350788
67303    gdb_67304              OC12C3OC1C3C21CC1       3.18017    1.582270    1.319700   0.7304   72.19 -0.2348  0.0719  0.3067   988.6801  0.134791 -421.706281 -421.698961 -421.698016 -421.737683  29.712 -1661.352040 -1671.868464 -1681.350752 -1544.917118
67304    gdb_67305              OC12C3OC1C3C21NC1       3.21797    1.597150    1.323760   1.6456   68.56 -0.2327  0.0714  0.3041   965.7017  0.123653 -437.746478 -437.739343 -437.738399 -437.777733  28.747 -1537.971848 -1547.715180 -1556.605100 -1427.822056
67305    gdb_67306              OC12C3OC1C3C21OC1       3.25676    1.609690    1.327920   1.5244   64.66 -0.2383  0.0663  0.3046   945.7082  0.110977 -457.630042 -457.623017 -457.622073 -457.661244  27.967 -1477.178149 -1486.101954 -1494.398878 -1373.732663
67306    gdb_67307               CC12C3CC1C3C2C#C       3.13336    1.420990    1.200350   0.7386   86.34 -0.2503  0.0493  0.2996  1096.0800  0.158312 -348.652890 -348.644839 -348.643895 -348.685092  32.157 -1900.857793 -1912.693868 -1923.362776 -1772.065963
67307    gdb_67308               CC12C3CC1C3C2C#N       3.13573    1.433850    1.207630   4.1746   80.79 -0.2974  0.0292  0.3266  1067.9416  0.148158 -364.761712 -364.754040 -364.753095 -364.793729  30.008 -1820.540406 -1831.725126 -1841.800411 -1698.009861
67308    gdb_67309               CC12C3CC1N3C2C#C       3.10655    1.467540    1.217930   2.1079   82.86 -0.2311  0.0307  0.2619  1069.2214  0.146357 -364.683967 -364.675967 -364.675023 -364.716161  31.541 -1771.754719 -1782.733616 -1792.809528 -1649.335243
67309    gdb_67310               CC12C3CC1N3C2C#N       3.10828    1.480890    1.225480   4.6871   77.29 -0.2537  0.0090  0.2627  1041.7367  0.136085 -380.790692 -380.783058 -380.782114 -380.822703  29.460 -1690.121445 -1700.440831 -1709.923747 -1573.964509
67310    gdb_67311               CC12C3CN1C3C2C#C       3.23756    1.442650    1.223940   1.9393   83.08 -0.2310  0.0440  0.2750  1066.7071  0.146450 -364.683667 -364.675703 -364.674758 -364.715809  31.460 -1771.566466 -1782.567954 -1792.643238 -1649.114360
67311    gdb_67312               CC12C3CN1C3C2C#N       3.23843    1.457170    1.232580   5.2650   77.53 -0.2486  0.0229  0.2715  1038.3010  0.136253 -380.791334 -380.783743 -380.782799 -380.823284  29.346 -1690.524306 -1700.870675 -1710.353591 -1574.329092
67312    gdb_67313               CC12C3OC1C3C2C#C       3.17666    1.428670    1.198340   1.3709   78.22 -0.2344  0.0426  0.2770  1059.0538  0.133910 -384.565059 -384.557175 -384.556231 -384.597227  30.948 -1709.409817 -1719.572953 -1729.055869 -1593.711590
67313    gdb_67314               CC12C3OC1C3C2C#N       3.18231    1.439560    1.203300   3.1179   72.95 -0.2530  0.0217  0.2747  1032.2652  0.123687 -400.672700 -400.665194 -400.664250 -400.704675  28.821 -1628.351342 -1637.862496 -1646.752416 -1518.909380
67314    gdb_67315               NC12C3CC1N3C2C#N       3.20163    1.477990    1.237460   4.1491   74.10 -0.2548  0.0076  0.2624  1015.1114  0.125418 -396.839259 -396.831842 -396.830898 -396.871010  28.952 -1571.993504 -1581.559878 -1590.449798 -1462.050789
67315    gdb_67316               NC12C3NC1C3C2C#N       3.25921    1.442730    1.218270   3.3584   73.52 -0.2446  0.0250  0.2696  1020.5087  0.125891 -396.841832 -396.834460 -396.833516 -396.873585  28.875 -1573.608084 -1583.202697 -1592.092617 -1463.666625
67316    gdb_67317               NC12C3OC1C3C2C#N       3.25536    1.442200    1.214790   3.0052   69.80 -0.2445  0.0205  0.2651  1006.2512  0.112756 -416.717143 -416.709778 -416.708834 -416.748957  28.492 -1507.635553 -1516.346006 -1524.642930 -1404.469936
67317    gdb_67318               OC12C3CC1C3C2C#C       3.27073    1.418200    1.213300   1.4700   79.16 -0.2448  0.0468  0.2917  1053.2423  0.134876 -384.578593 -384.570864 -384.569920 -384.610492  30.895 -1717.902524 -1728.162924 -1737.645840 -1602.035497
67318    gdb_67319               OC12C3CC1C3C2C#N       3.27626    1.430650    1.220870   4.7536   73.72 -0.2768  0.0264  0.3033  1025.1012  0.124703 -400.686790 -400.679455 -400.678511 -400.718483  28.731 -1637.192944 -1646.811402 -1655.701322 -1527.574024
67319    gdb_67320               OC12C3CC1N3C2C#C       3.24504    1.463140    1.231780   1.8520   75.98 -0.2453  0.0267  0.2720  1025.7890  0.122965 -400.612172 -400.604511 -400.603567 -400.644038  30.207 -1590.369477 -1599.783367 -1608.673287 -1480.859117
67320    gdb_67321               OC12C3CC1N3C2C#N       3.24955    1.476300    1.239810   4.9003   70.51 -0.2707  0.0047  0.2754   998.2204  0.112681 -416.718101 -416.710822 -416.709877 -416.749762  28.110 -1508.236707 -1517.001125 -1525.297421 -1404.975081
67321    gdb_67322               OC12C3NC1C3C2C#C       3.31086    1.429010    1.216420   1.6997   74.95 -0.2348  0.0455  0.2803  1030.1546  0.123501 -400.613065 -400.605523 -400.604579 -400.644832  30.087 -1590.929843 -1600.418406 -1609.308326 -1481.357359
67322    gdb_67323               OC12C3NC1C3C2C#N       3.31517    1.442420    1.224080   4.5049   69.68 -0.2526  0.0247  0.2773  1002.0868  0.113220 -416.720733 -416.713552 -416.712608 -416.752325  27.994 -1509.888310 -1518.714225 -1527.011149 -1406.583386
67323    gdb_67324               OC12C3OC1C3C2C#C       3.29629    1.437350    1.216940   2.2001   70.89 -0.2341  0.0350  0.2692  1012.2437  0.110357 -420.489278 -420.481710 -420.480766 -420.521182  29.689 -1525.523325 -1534.107020 -1542.403944 -1422.774374
67324    gdb_67325               OC12C3OC1C3C2C#N       3.31013    1.439490    1.215850   4.0845   66.02 -0.2534  0.0186  0.2719   989.8892  0.100034 -436.594792 -436.587577 -436.586633 -436.626502  27.616 -1443.130138 -1451.046164 -1458.750092 -1346.636824
67325    gdb_67326               CC12C3CC1C3C2C=O       3.26207    1.298120    1.097500   3.1281   81.05 -0.2398 -0.0217  0.2181  1145.2406  0.158373 -385.828981 -385.820943 -385.819998 -385.861651  31.034 -1874.680627 -1886.524232 -1897.192513 -1745.926448
67326    gdb_67327               CC12C3CC1C3N2C=O       3.15012    1.442710    1.156850   4.2929   78.41 -0.2291  0.0213  0.2504  1086.1797  0.147106 -401.884404 -401.876595 -401.875651 -401.916703  30.113 -1760.854887 -1771.953012 -1782.028924 -1638.245276
67327    gdb_67328               CC12C3CC1N3C2C=O       2.94025    1.556480    1.296740   2.2040   76.55 -0.2422 -0.0343  0.2079  1026.0136  0.146289 -401.859678 -401.851667 -401.850723 -401.892381  30.371 -1745.339100 -1756.310467 -1766.386379 -1622.983003
67328    gdb_67329               CC12C3CN1C3C2C=O       3.34245    1.328760    1.128440   3.5309   77.44 -0.2325 -0.0259  0.2067  1109.0391  0.146610 -401.861361 -401.853410 -401.852465 -401.893977  30.329 -1746.395198 -1757.404215 -1767.479500 -1623.984507
67329    gdb_67330               CC12C3NC1C3N2C=O       3.19841    1.443440    1.155620   2.9527   74.58 -0.2349  0.0162  0.2511  1065.4927  0.135589 -417.917174 -417.909485 -417.908541 -417.949413  29.419 -1632.814186 -1643.098431 -1652.581347 -1516.544298
67330    gdb_67331               CC12C3OC1C3C2C=O       3.31229    1.302860    1.093550   1.3316   73.42 -0.2471 -0.0301  0.2171  1107.4811  0.133994 -421.741670 -421.733828 -421.732884 -421.774213  29.799 -1683.558956 -1693.747820 -1703.230736 -1567.840022
67331    gdb_67332               CC12C3OC1C3N2C=O       3.19260    1.449090    1.152570   3.0338   70.43 -0.2413  0.0108  0.2521  1049.8455  0.122457 -437.793312 -437.785670 -437.784726 -437.825558  28.955 -1567.360605 -1576.785790 -1585.675710 -1457.832674
67332    gdb_67333               OC12C3CC1C3C2C=O       3.41796    1.298470    1.111560   3.0012   73.89 -0.2409 -0.0233  0.2175  1099.8389  0.135009 -421.755504 -421.747820 -421.746876 -421.787811  29.725 -1692.239916 -1702.527926 -1712.010842 -1576.372889
67333    gdb_67334               OC12C3CC1N3C2C=O       3.11374    1.569520    1.317560   0.7430   69.20 -0.2586 -0.0439  0.2147   975.5301  0.123120 -437.790133 -437.782581 -437.781637 -437.822400  28.799 -1565.365754 -1574.847415 -1583.737335 -1455.851000
67334    gdb_67335               OC12C3NC1C3C2C=O       2.99334    1.547170    1.309760   2.3141   69.14 -0.2376 -0.0301  0.2075   982.8033  0.123486 -437.790507 -437.782939 -437.781995 -437.822818  28.880 -1565.600442 -1575.072063 -1583.961983 -1456.113299
67335    gdb_67336               CC12C3CC1C3CC2=O       2.74342    1.911140    1.317580   2.8740   79.44 -0.2313 -0.0095  0.2219   989.3662  0.160476 -385.881851 -385.874430 -385.873486 -385.913513  29.908 -1907.857028 -1920.087806 -1930.756714 -1778.470320
67336    gdb_67337               CC12C3CC1C3NC2=O       2.85481    1.912720    1.338480   3.4615   75.49 -0.2370  0.0146  0.2516   962.3141  0.149334 -401.942958 -401.935673 -401.934729 -401.974301  29.516 -1797.598049 -1809.024988 -1819.100900 -1674.388540
67337    gdb_67338               CC12C3CC1C3OC2=N       2.86961    1.938280    1.352030   2.7026   76.82 -0.2540  0.0215  0.2755   959.5357  0.149457 -401.925981 -401.918869 -401.917925 -401.957199  28.933 -1786.944829 -1798.480327 -1808.556239 -1663.656881
67338    gdb_67339               CC12C3CC1C3OC2=O       2.88072    1.940110    1.355350   4.2008   71.30 -0.2621  0.0035  0.2656   941.0208  0.137255 -421.826669 -421.819658 -421.818714 -421.857909  28.000 -1736.896594 -1747.606917 -1757.089833 -1620.360015
67339    gdb_67340               CC12C3CC1N3CC2=O       2.78332    1.944250    1.332760   2.1722   75.82 -0.2221 -0.0173  0.2048   964.8672  0.148398 -401.911130 -401.903746 -401.902802 -401.942812  29.349 -1777.625693 -1788.990508 -1799.066420 -1654.628909
67340    gdb_67341               CC12C3CN1C3CC2=O       2.80324    1.954580    1.349130   2.9821   76.01 -0.2396 -0.0231  0.2165   959.1864  0.148520 -401.908175 -401.900807 -401.899863 -401.939871  29.300 -1775.771404 -1787.146260 -1797.222172 -1652.783405
67341    gdb_67342               CC12C3NC1C3NC2=O       2.88541    1.918310    1.336760   3.6269   72.22 -0.2419  0.0079  0.2498   943.5628  0.137674 -417.975959 -417.968776 -417.967832 -418.007206  28.873 -1669.702303 -1680.304067 -1689.786983 -1552.809926
67342    gdb_67343               CC12C3NC1C3OC2=N       2.89873    1.944170    1.350100   2.5968   73.46 -0.2516  0.0143  0.2659   940.9406  0.137824 -417.958114 -417.951114 -417.950170 -417.989231  28.274 -1658.504404 -1669.221003 -1678.703919 -1541.530452
67343    gdb_67344               CC12C3NC1C3OC2=O       2.90988    1.945320    1.352980   3.5237   68.02 -0.2580 -0.0043  0.2537   922.6437  0.125603 -437.858553 -437.851659 -437.850715 -437.889672  27.350 -1608.299919 -1618.194481 -1627.084401 -1498.064786
67344    gdb_67345               CC12C3OC1C3CC2=O       2.79277    1.912410    1.310410   1.6561   71.66 -0.2338 -0.0226  0.2111   956.4116  0.135708 -421.791603 -421.784312 -421.783368 -421.823135  28.947 -1714.892363 -1725.426984 -1734.909900 -1598.539017
67345    gdb_67346               CC12C3OC1C3NC2=O       2.90560    1.914520    1.331180   2.2459   67.96 -0.2384  0.0012  0.2396   929.4619  0.124497 -437.852065 -437.844893 -437.843949 -437.883334  28.546 -1604.228641 -1613.948755 -1622.838675 -1494.087634
67346    gdb_67347               CC12C3OC1C3OC2=N       2.91695    1.942770    1.345080   1.1159   69.24 -0.2520  0.0064  0.2583   926.6685  0.124625 -437.833201 -437.826224 -437.825280 -437.864329  27.913 -1592.391311 -1602.233790 -1611.123710 -1482.161825
67347    gdb_67348               CC12C3OC1C3OC2=O       2.92816    1.942970    1.347420   2.2243   63.84 -0.2546 -0.0126  0.2419   908.6224  0.112397 -457.733115 -457.726239 -457.725295 -457.764251  27.004 -1541.857384 -1550.874688 -1559.171612 -1438.370482
67348    gdb_67349               NC12C3CC1C3OC2=O       2.94090    1.950410    1.371800   3.0977   67.60 -0.2459  0.0024  0.2482   913.8103  0.126405 -437.872370 -437.865394 -437.864450 -437.903751  27.566 -1616.970211 -1626.813317 -1635.703237 -1506.899485
67349    gdb_67350               NC12C3NC1C3NC2=O       2.96823    1.930230    1.355810   3.9018   68.88 -0.2336  0.0065  0.2401   914.8131  0.126824 -434.022248 -434.015274 -434.014330 -434.053212  28.490 -1550.144895 -1559.988629 -1568.878549 -1439.452308
67350    gdb_67351               NC12C3NC1C3OC2=N       2.98322    1.954300    1.366910   2.8394   70.18 -0.2362  0.0133  0.2495   913.0298  0.126864 -434.003538 -433.996708 -433.995764 -434.034422  27.967 -1538.404202 -1548.338297 -1557.228217 -1427.661414
67351    gdb_67352               NC12C3NC1C3OC2=O       2.99564    1.954710    1.369690   3.8343   64.74 -0.2465 -0.0053  0.2412   894.9089  0.114652 -453.903749 -453.897031 -453.896087 -453.934618  27.032 -1488.056645 -1497.172468 -1505.469392 -1384.042008
67352    gdb_67353               NC12C3OC1C3NC2=O       2.98986    1.924020    1.348990   2.5815   64.69 -0.2354 -0.0005  0.2349   901.2552  0.113623 -453.897696 -453.890710 -453.889766 -453.928727  28.183 -1484.258333 -1493.205984 -1501.502908 -1380.345352
67353    gdb_67354               NC12C3OC1C3OC2=N       3.00187    1.950840    1.360660   1.4968   66.00 -0.2414  0.0052  0.2465   899.2950  0.113624 -453.877968 -453.871131 -453.870187 -453.908916  27.648 -1471.878835 -1480.919985 -1489.216909 -1367.913772
67354    gdb_67355               NC12C3OC1C3OC2=O       3.01493    1.950360    1.363030   2.5462   60.62 -0.2492 -0.0138  0.2354   881.3689  0.101400 -473.777677 -473.770948 -473.770004 -473.808614  26.729 -1421.216269 -1429.436637 -1437.140565 -1323.981867
67355    gdb_67356               OC12C3CC1C3CC2=O       2.86701    1.940240    1.351180   2.4847   72.48 -0.2482 -0.0226  0.2256   936.8231  0.137197 -421.811564 -421.804659 -421.803715 -421.842573  28.355 -1727.418070 -1738.194910 -1747.677826 -1610.736537
67356    gdb_67357               OC12C3CC1C3NC2=O       2.99497    1.937090    1.371160   3.2737   68.42 -0.2508  0.0063  0.2571   910.8497  0.125963 -437.872053 -437.865205 -437.864260 -437.902884  28.081 -1616.771291 -1626.694718 -1635.584011 -1506.355435
67357    gdb_67358               OC12C3CC1C3OC2=N       3.00281    1.964440    1.384930   2.0035   69.77 -0.2595  0.0129  0.2724   908.2297  0.126087 -437.854428 -437.847744 -437.846799 -437.885163  27.521 -1605.711445 -1615.737784 -1624.627076 -1495.235348
67358    gdb_67359               OC12C3CC1C3OC2=O       3.01732    1.963230    1.387380   3.0814   64.31 -0.2756 -0.0060  0.2696   890.4731  0.113855 -457.753406 -457.746811 -457.745867 -457.784150  26.602 -1554.590169 -1563.783803 -1572.080727 -1450.857284
67359    gdb_67360               OC12C3CC1N3CC2=O       2.91885    1.968480    1.366600   1.0886   69.16 -0.2356 -0.0307  0.2049   912.6878  0.125194 -437.840858 -437.834043 -437.833099 -437.871802  27.680 -1597.196148 -1607.140283 -1616.030203 -1486.851200
67360    gdb_67361               OC12C3NC1C3CC2=O       2.90477    1.936290    1.346100   3.4095   69.05 -0.2427 -0.0301  0.2126   920.4338  0.125605 -437.839825 -437.833041 -437.832097 -437.870766  27.662 -1596.547931 -1606.511519 -1615.401439 -1486.201101
67361    gdb_67362               OC12C3NC1C3NC2=O       3.03427    1.933320    1.365810   4.1139   65.22 -0.2477 -0.0013  0.2464   894.4684  0.114256 -453.900706 -453.893966 -453.893021 -453.931487  27.416 -1486.147135 -1495.249153 -1503.545449 -1382.077277
67362    gdb_67363               OC12C3NC1C3OC2=N       3.03829    1.961310    1.379180   2.8562   66.45 -0.2515  0.0046  0.2561   892.0274  0.114363 -453.882209 -453.875645 -453.874701 -453.912876  26.851 -1474.540101 -1483.752561 -1492.049485 -1370.398707
67363    gdb_67364               OC12C3NC1C3OC2=O       3.04041    1.955410    1.376950   4.9866   61.04 -0.2661 -0.0084  0.2577   876.4223  0.102237 -473.780611 -473.774228 -473.773284 -473.811197  25.809 -1423.057380 -1431.494866 -1439.198794 -1325.602722
67364    gdb_67365               OC12C3OC1C3CC2=O       2.92674    1.929440    1.339050   2.6022   64.77 -0.2407 -0.0368  0.2039   906.8192  0.112384 -457.715945 -457.709152 -457.708208 -457.746947  27.367 -1531.083054 -1540.152442 -1548.449366 -1427.512066
67365    gdb_67366               OC12C3OC1C3NC2=N       3.03129    1.937400    1.359760   4.0524   66.31 -0.2398  0.0032  0.2430   897.6916  0.113578 -453.876132 -453.869414 -453.868470 -453.906853  27.707 -1470.726729 -1479.842552 -1488.139476 -1366.619221
67366    gdb_67367               OC12C3OC1C3NC2=O       3.05803    1.926430    1.358510   3.1571   60.99 -0.2458 -0.0078  0.2380   880.9017  0.101060 -473.776485 -473.769733 -473.768789 -473.807334  27.102 -1420.468278 -1428.674213 -1436.378141 -1323.178655
67367    gdb_67368               OC12C3OC1C3OC2=N       3.05716    1.957450    1.372470   2.1124   62.23 -0.2544 -0.0035  0.2509   878.3333  0.101172 -473.756846 -473.750298 -473.749354 -473.787544  26.484 -1408.144629 -1416.478576 -1424.182504 -1310.760252
67368    gdb_67369               OC12C3OC1C3OC2=O       3.07190    1.955770    1.374490   1.3559   56.95 -0.2602 -0.0234  0.2369   860.8062  0.088917 -493.655198 -493.648742 -493.647798 -493.685896  25.583 -1356.630532 -1364.133657 -1371.244589 -1265.983720
67369    gdb_67370               CC12C3CC1C=CC2C3       2.17380    1.882520    1.871980   0.2384   86.05 -0.2264  0.0224  0.2487   961.4369  0.184853 -349.948189 -349.940814 -349.939870 -349.979370  30.914 -2085.817953 -2099.855330 -2111.710230 -1943.014475
67370    gdb_67371               CC12C3CC1C=CC2O3       2.24212    1.940970    1.902530   1.8956   78.48 -0.2316  0.0025  0.2341   916.1699  0.160969 -385.870831 -385.863721 -385.862777 -385.901837  29.350 -1900.941879 -1913.367812 -1924.036720 -1771.143525
67371    gdb_67372               OC12C3CC1C=CC2C3       2.22730    1.900780    1.895600   1.0616   78.79 -0.2332  0.0181  0.2513   914.6863  0.161359 -385.873359 -385.866289 -385.865345 -385.904251  29.740 -1902.528222 -1914.979255 -1925.648163 -1772.658332
67372    gdb_67373               OC12C3CC1C=CC2O3       2.26561    1.984080    1.937590   0.7523   71.35 -0.2354 -0.0006  0.2348   868.5381  0.137438 -421.794575 -421.787816 -421.786871 -421.825240  28.098 -1716.757320 -1727.625776 -1737.108064 -1599.859923
67373    gdb_67374               CC12C3CC1C=CCC23       2.44268    1.684620    1.613030   0.3457   86.49 -0.2289  0.0262  0.2552  1011.7928  0.184964 -349.946253 -349.938622 -349.937678 -349.977810  31.430 -2084.603096 -2098.479830 -2110.334730 -1942.035561
67374    gdb_67375               CC12C3CC1N=COC23       2.58223    1.776470    1.721400   2.1450   74.39 -0.2396  0.0201  0.2597   924.4678  0.149951 -401.933754 -401.926595 -401.925651 -401.964984  28.669 -1791.822457 -1803.328462 -1813.404374 -1668.542038
67375    gdb_67376               CC12C3CC=CC1OC23       2.52630    1.716860    1.655550   1.8665   78.96 -0.2172  0.0069  0.2241   966.0660  0.160635 -385.863120 -385.855681 -385.854737 -385.894602  30.037 -1896.103157 -1908.322640 -1918.991548 -1766.603497
67376    gdb_67377               OC12C3CC1C=CCC23       2.49361    1.708080    1.624580   1.2025   78.88 -0.2258  0.0214  0.2473   962.9233  0.161315 -385.868291 -385.860949 -385.860005 -385.899558  30.323 -1899.348006 -1911.628357 -1922.297265 -1769.713432
67377    gdb_67378               OC12C3CC1N=COC23       2.64649    1.797300    1.733210   1.2748   66.79 -0.2326  0.0138  0.2464   876.4790  0.126149 -437.853535 -437.846640 -437.845696 -437.884509  27.603 -1605.151079 -1615.045014 -1623.934934 -1494.824957
67378    gdb_67379               OC12C3CC=CC1OC23       2.54894    1.754470    1.675560   0.8210   71.76 -0.2152  0.0037  0.2189   916.7161  0.137197 -421.783973 -421.776973 -421.776029 -421.814969  28.709 -1710.104470 -1720.821696 -1730.304612 -1593.414778
67379    gdb_67380             CC12C3CC1CC(=O)C23       2.70304    1.557800    1.401420   3.5552   79.39 -0.2278 -0.0067  0.2211  1026.8255  0.160438 -385.902567 -385.895007 -385.894063 -385.934344  30.348 -1920.856505 -1933.000059 -1943.668967 -1791.541960
67380    gdb_67381             CC12C3CC1CC(=O)N23       2.74215    1.641800    1.495540   4.2698   75.32 -0.2447 -0.0073  0.2374   976.6364  0.148552 -401.948783 -401.941385 -401.940440 -401.980409  29.476 -1801.253289 -1812.609320 -1822.684604 -1678.221365
67381    gdb_67382             CC12C3CC1NC(=O)C23       2.83064    1.579140    1.417490   4.1225   75.67 -0.2315  0.0252  0.2567   998.6952  0.149822 -401.968058 -401.960729 -401.959785 -401.999527  29.506 -1813.348525 -1824.747854 -1834.823766 -1690.218082
67382    gdb_67383             CC12C3CC1NC(=O)N23       2.83487    1.676050    1.499660   4.9442   71.80 -0.2446  0.0217  0.2663   951.9582  0.137812 -418.010629 -418.003447 -418.002503 -418.041987  28.637 -1691.458040 -1702.060432 -1711.543348 -1574.635317
67383    gdb_67384             CC12C3CC1OC(=N)C23       2.83646    1.608320    1.432750   3.5068   77.32 -0.2455  0.0277  0.2732   996.4125  0.149495 -401.945632 -401.938332 -401.937388 -401.977130  29.271 -1799.276008 -1810.693535 -1820.769447 -1676.163763
67384    gdb_67385             CC12C3CC1OC(=N)N23       2.84898    1.699420    1.509670   4.2373   73.40 -0.2568  0.0255  0.2822   951.6263  0.137356 -417.985674 -417.978510 -417.977566 -418.017080  28.459 -1675.798553 -1686.412240 -1695.895156 -1559.005950
67385    gdb_67386             CC12C3CC1OC(=O)C23       2.84428    1.614540    1.430830   4.8625   71.79 -0.2542  0.0110  0.2652   976.8866  0.137361 -421.847698 -421.840555 -421.839611 -421.879112  28.298 -1750.092481 -1760.719973 -1770.202889 -1633.665088
67386    gdb_67387             CC12C3CC1OC(=O)N23       2.85518    1.707880    1.507520   5.2743   68.02 -0.2723  0.0088  0.2811   932.8858  0.125216 -437.889195 -437.882177 -437.881232 -437.920525  27.498 -1627.528050 -1637.344801 -1646.234093 -1517.425321
67387    gdb_67388             CC12C3CN1CC(=O)C23       2.80291    1.591170    1.453550   2.8694   75.88 -0.2181 -0.0132  0.2049   988.2647  0.148667 -401.933662 -401.926241 -401.925297 -401.965326  29.526 -1791.764726 -1803.106323 -1813.182235 -1668.756647
67388    gdb_67389               CC12C3N1CC2CC3=O       2.86046    1.555250    1.417970   3.5478   76.08 -0.2376 -0.0241  0.2135  1000.7711  0.148573 -401.938189 -401.930734 -401.929790 -401.969885  29.591 -1794.605459 -1805.925721 -1816.001633 -1671.617460
67389    gdb_67390               CC12C3N1CC2NC3=O       3.00669    1.568860    1.432850   4.0847   72.35 -0.2413  0.0061  0.2474   974.2309  0.137881 -418.003133 -417.995898 -417.994954 -418.034537  28.775 -1686.754232 -1697.323366 -1706.806282 -1569.960375
67390    gdb_67391               CC12C3N1CC2OC3=N       3.02058    1.594170    1.449170   3.2710   73.96 -0.2448  0.0090  0.2538   971.8805  0.137550 -417.980680 -417.973473 -417.972529 -418.012115  28.552 -1672.664773 -1683.251477 -1692.734393 -1555.890368
67391    gdb_67392               CC12C3N1CC2OC3=O       3.02331    1.601010    1.446020   4.1613   68.46 -0.2616 -0.0086  0.2530   952.9239  0.125382 -437.881563 -437.874510 -437.873566 -437.912915  27.588 -1622.738902 -1632.533689 -1641.423609 -1512.649978
67392    gdb_67393             CC12C3OC1CC(=O)C23       2.77648    1.591670    1.414160   3.7064   72.01 -0.2349 -0.0121  0.2228   985.6478  0.136009 -421.818281 -421.810916 -421.809972 -421.849962  29.042 -1731.633048 -1742.121234 -1751.604150 -1615.373201
67393    gdb_67394             OC12C3CC1CC(=O)C23       2.76627    1.567700    1.408680   2.5114   71.99 -0.2312 -0.0112  0.2200   978.4623  0.136753 -421.822671 -421.815436 -421.814492 -421.854105  29.220 -1734.387813 -1744.957574 -1754.440490 -1617.972971
67394    gdb_67395             OC12C3CC1NC(=O)C23       2.90064    1.588700    1.426280   3.0283   68.28 -0.2355  0.0211  0.2566   950.0406  0.126242 -437.888517 -437.881571 -437.880626 -437.919566  28.296 -1627.102599 -1636.964531 -1645.853823 -1516.823540
67395    gdb_67396             OC12C3CC1OC(=N)C23       2.91391    1.616610    1.442160   2.3248   69.90 -0.2423  0.0234  0.2657   947.6356  0.125907 -437.865439 -437.858538 -437.857593 -437.896495  28.040 -1612.620946 -1622.511116 -1631.400408 -1502.346280
67396    gdb_67397             OC12C3CC1OC(=O)C23       2.92394    1.622230    1.439910   3.5635   64.54 -0.2564  0.0068  0.2631   928.3077  0.113780 -457.767493 -457.760760 -457.759815 -457.798453  27.044 -1563.429888 -1572.536926 -1580.833223 -1459.832545
67397    gdb_67398             OC12C3NC1CC(=O)C23       2.82967    1.582350    1.412570   1.6625   68.66 -0.2328 -0.0167  0.2161   955.5110  0.125304 -437.861146 -437.854031 -437.853086 -437.892496  28.552 -1609.927050 -1619.682933 -1628.572225 -1499.836871
67398    gdb_67399             OC12C3OC1CC(=O)C23       2.81654    1.615080    1.432900   3.9351   64.61 -0.2368 -0.0161  0.2207   934.7738  0.112460 -457.737301 -457.730349 -457.729405 -457.768529  27.766 -1544.484137 -1553.453750 -1561.750674 -1441.054966
67399    gdb_67400               CC12C3CC1CC23C#C       2.71236    1.515880    1.270940   1.1064   87.91 -0.2244  0.0437  0.2682  1080.0014  0.158752 -348.682509 -348.674286 -348.673342 -348.714842  32.662 -1919.443982 -1931.172125 -1941.841033 -1790.734356
67400    gdb_67401               CC12C3CC1CC23C#N       2.70566    1.529550    1.281030   4.5896   81.85 -0.2581  0.0232  0.2813  1052.4656  0.148741 -364.790526 -364.782720 -364.781776 -364.822644  30.377 -1838.621450 -1849.722084 -1859.797997 -1716.154284
67401    gdb_67402               CC12C3CC1NC23C#N       2.72335    1.558490    1.291610   4.8076   78.29 -0.2441  0.0089  0.2530  1029.9555  0.137210 -380.825521 -380.817852 -380.816908 -380.857558  29.643 -1711.976956 -1722.274379 -1731.757295 -1595.836336
67402    gdb_67403               CC12C3CC1OC23C#C       2.72916    1.570310    1.284040   2.2351   80.48 -0.2237  0.0179  0.2416  1040.3538  0.134356 -384.593767 -384.585769 -384.584825 -384.625993  31.260 -1727.424345 -1737.515945 -1746.998861 -1611.762514
67403    gdb_67404               CC12C3CC1OC23C#N       2.72387    1.584710    1.293670   5.0417   74.54 -0.2514 -0.0049  0.2465  1013.5753  0.124148 -400.698048 -400.690437 -400.689493 -400.730075  29.103 -1644.257440 -1653.702706 -1662.592626 -1534.848108
67404    gdb_67405             CC12C3CN1C2(C3)C#C       2.76012    1.552140    1.289140   2.0715   84.21 -0.2300  0.0359  0.2659  1052.7554  0.146901 -364.720684 -364.712612 -364.711667 -364.752883  31.825 -1794.794967 -1805.728684 -1815.803968 -1672.378628
67405    gdb_67406             CC12C3CN1C2(C3)C#N       2.75348    1.566730    1.299630   5.2775   78.21 -0.2583  0.0147  0.2730  1025.4617  0.136748 -380.826822 -380.819136 -380.818192 -380.858827  29.650 -1712.793346 -1723.080101 -1732.563017 -1596.632645
67406    gdb_67407               CC12C3CN1CC23C#C       2.82485    1.514480    1.279780   1.1091   84.19 -0.2225  0.0355  0.2581  1055.9247  0.147067 -364.711506 -364.703419 -364.702475 -364.743758  31.811 -1789.035689 -1799.959993 -1810.035905 -1666.652609
67407    gdb_67408               CC12C3CN1CC23C#N       2.81818    1.527480    1.289940   3.3174   78.28 -0.2464  0.0142  0.2606  1028.3929  0.136959 -380.818323 -380.810636 -380.809692 -380.850370  29.586 -1707.460147 -1717.746274 -1727.229190 -1591.325801
67408    gdb_67409               CC12C3NC1CC23C#N       2.72642    1.534740    1.278510   3.8568   78.81 -0.2389  0.0196  0.2586  1033.7379  0.137362 -380.829083 -380.821401 -380.820457 -380.861141  29.648 -1714.212143 -1724.501409 -1733.984325 -1598.084700
67409    gdb_67410               CC12C3OC1CC23C#C       2.73493    1.533050    1.268170   1.7165   80.30 -0.2249  0.0343  0.2592  1045.0165  0.134423 -384.595558 -384.587527 -384.586583 -384.627835  31.341 -1728.548214 -1738.619106 -1748.102022 -1612.918386
67410    gdb_67411               CC12C3OC1CC23C#N       2.72909    1.546370    1.277730   3.9108   74.44 -0.2532  0.0131  0.2663  1017.9049  0.124342 -400.702446 -400.694826 -400.693882 -400.734506  29.088 -1647.017225 -1656.456843 -1665.346763 -1537.628601
67411    gdb_67412               NC12C3CC1NC23C#N       2.77358    1.567720    1.300960   5.5871   75.09 -0.2379  0.0123  0.2502  1003.5994  0.126387 -396.869283 -396.861852 -396.860907 -396.900975  29.302 -1590.833834 -1600.391423 -1609.280716 -1480.854097
67412    gdb_67413               NC12C3CC1OC23C#N       2.77173    1.595040    1.301940   5.8686   71.46 -0.2486 -0.0012  0.2474   987.2355  0.113345 -416.742404 -416.735046 -416.734101 -416.774068  28.757 -1523.487058 -1532.201903 -1540.498199 -1420.227315
67413    gdb_67414               NC12C3NC1CC23C#N       2.80567    1.545420    1.299960   3.0782   75.05 -0.2326  0.0153  0.2479  1001.1525  0.126020 -396.870830 -396.863045 -396.862101 -396.903289  29.636 -1591.804590 -1601.140042 -1610.029962 -1482.306152
67414    gdb_67415               NC12C3OC1CC23C#N       2.80987    1.557950    1.299760   3.0728   70.66 -0.2437  0.0089  0.2525   984.7627  0.113011 -416.744838 -416.737139 -416.736195 -416.777196  29.099 -1525.014415 -1533.515279 -1541.812203 -1422.190163
67415    gdb_67416               OC12C3CC1CC23C#C       2.78804    1.521300    1.285100   2.0789   80.61 -0.2262  0.0451  0.2712  1035.8472  0.135198 -384.600182 -384.592328 -384.591383 -384.632103  31.443 -1731.449816 -1741.631777 -1751.114065 -1615.596594
67416    gdb_67417               OC12C3CC1CC23C#N       2.78508    1.536260    1.297580   5.5242   74.63 -0.2611  0.0240  0.2851  1007.4067  0.125092 -400.707803 -400.700327 -400.699383 -400.739563  29.205 -1650.378790 -1659.908770 -1668.798690 -1540.801914
67417    gdb_67418               OC12C3CC1NC23C#C       2.80346    1.545080    1.290780   0.6891   77.17 -0.2182  0.0272  0.2454  1014.3884  0.123836 -400.638861 -400.631192 -400.630247 -400.670681  30.603 -1607.117065 -1616.525935 -1625.415227 -1497.577839
67418    gdb_67419               OC12C3CC1NC23C#N       2.80145    1.559290    1.301190   4.3902   71.32 -0.2448  0.0054  0.2503   986.9881  0.113762 -416.744691 -416.737455 -416.736511 -416.776276  28.307 -1524.922171 -1533.713572 -1542.010496 -1421.612854
67419    gdb_67420               OC12C3CC1OC23C#C       2.80362    1.569660    1.290820   1.1576   73.49 -0.2245  0.0143  0.2388   997.9953  0.110940 -420.513538 -420.505971 -420.505027 -420.545305  29.929 -1540.746693 -1549.331016 -1557.627940 -1437.911773
67420    gdb_67421               OC12C3CC1OC23C#N       2.80089    1.583720    1.300360   4.3902   67.69 -0.2530 -0.0088  0.2443   971.2679  0.100759 -436.617332 -436.610179 -436.609235 -436.648883  27.702 -1457.274191 -1465.229122 -1472.933050 -1360.681103
67421    gdb_67422               OC12C3NC1CC23C#C       2.81318    1.525820    1.283070   1.1360   77.55 -0.2137  0.0410  0.2546  1016.7481  0.123896 -400.639484 -400.631789 -400.630845 -400.671296  30.668 -1607.508003 -1616.900558 -1625.790478 -1497.963757
67422    gdb_67423               OC12C3NC1CC23C#N       2.81039    1.539850    1.294930   4.7178   71.69 -0.2412  0.0201  0.2613   988.7051  0.113759 -416.746782 -416.739473 -416.738529 -416.778416  28.443 -1526.234292 -1534.979885 -1543.276809 -1422.955724
67423    gdb_67424               OC12C3OC1CC23C#C       2.81368    1.539300    1.283970   1.2985   73.08 -0.2273  0.0353  0.2626   999.8562  0.110949 -420.513679 -420.506075 -420.505131 -420.545464  30.037 -1540.835172 -1549.396277 -1557.693201 -1438.011547
67424    gdb_67425               OC12C3OC1CC23C#N       2.81165    1.553990    1.296000   4.5275   67.33 -0.2568  0.0136  0.2704   971.8713  0.100791 -436.620050 -436.612834 -436.611889 -436.651650  27.814 -1458.979760 -1466.895159 -1474.598459 -1362.417420
67425    gdb_67426               CC12C3CC1CC23C=O       2.63214    1.492880    1.241850   3.6329   81.96 -0.2387 -0.0152  0.2236  1086.9221  0.159141 -385.861795 -385.853698 -385.852754 -385.894310  31.239 -1895.271708 -1907.078290 -1917.747198 -1766.420265
67426    gdb_67427               CC12C3CC1OC23C=O       2.67891    1.540030    1.256880   4.8624   74.97 -0.2424 -0.0249  0.2175  1047.5542  0.134605 -421.772012 -421.764115 -421.763171 -421.804437  29.946 -1702.598834 -1712.753185 -1722.236101 -1586.805854
67427    gdb_67428             CC12C3CN1C2(C3)C=O       2.70467    1.520290    1.264240   3.5730   77.98 -0.2450 -0.0269  0.2181  1057.7301  0.147239 -401.900902 -401.892897 -401.891953 -401.933380  30.510 -1771.207531 -1782.182663 -1792.258575 -1648.710244
67428    gdb_67429               CC12C3CN1CC23C=O       2.74894    1.488190    1.255580   3.0941   78.26 -0.2331 -0.0235  0.2095  1061.3109  0.147353 -401.889491 -401.881481 -401.880537 -401.922007  30.469 -1764.047026 -1775.019021 -1785.094933 -1641.573584
67429    gdb_67430               CC12C3OC1CC23C=O       2.65572    1.500380    1.232270   3.3115   74.51 -0.2397 -0.0230  0.2167  1055.7638  0.134630 -421.773305 -421.765336 -421.764392 -421.805878  30.034 -1703.410204 -1713.519374 -1723.002290 -1587.710094
67430    gdb_67431               OC12C3CC1CC23C=O       2.70377    1.504840    1.257190   4.6343   74.56 -0.2396 -0.0149  0.2247  1039.3866  0.135508 -421.780230 -421.772463 -421.771518 -421.812426  30.054 -1707.755703 -1717.991630 -1727.473919 -1591.819023
67431    gdb_67432               OC12C3CC1NC23C=O       2.72668    1.527650    1.265480   5.2654   71.56 -0.2331 -0.0195  0.2137  1018.2692  0.123955 -437.816909 -437.809276 -437.808332 -437.848998  29.409 -1582.167935 -1591.598767 -1600.488687 -1472.541485
67432    gdb_67433               OC12C3CC1OC23C=O       2.76182    1.536440    1.262640   3.8484   68.12 -0.2448 -0.0271  0.2177  1003.4960  0.111273 -457.692319 -457.684886 -457.683941 -457.724264  28.527 -1516.257527 -1524.925309 -1533.221605 -1413.278280
67433    gdb_67434               OC12C3NC1CC23C=O       2.72684    1.500280    1.247410   3.6124   71.90 -0.2346 -0.0174  0.2172  1023.9903  0.124175 -437.819027 -437.811388 -437.810444 -437.851149  29.341 -1583.496999 -1592.924066 -1601.813986 -1473.891257
67434    gdb_67435               OC12C3OC1CC23C=O       2.72420    1.515610    1.249920   3.8251   67.24 -0.2428 -0.0237  0.2191  1006.5554  0.111162 -457.692087 -457.684526 -457.683581 -457.724213  28.733 -1516.111945 -1524.699405 -1532.995702 -1413.246277
67435    gdb_67436               CC12C3CC1=CCC2O3       2.31081    2.006910    1.821700   1.2127   80.96 -0.2199 -0.0091  0.2108   915.7855  0.160110 -385.833082 -385.825859 -385.824914 -385.864137  29.754 -1877.254042 -1889.609067 -1900.277347 -1747.486436
67436    gdb_67437               CC12C3CC1CC=C2C3       2.25081    1.936480    1.780980   0.6416   87.91 -0.2129  0.0032  0.2161   961.8383  0.184222 -349.914400 -349.906942 -349.905998 -349.945572  31.297 -2064.615052 -2078.600345 -2090.455245 -1921.805926
67437    gdb_67438               CC12C3CC1OC2=NC3       2.30467    2.040390    1.857430   3.7858   74.77 -0.2312 -0.0166  0.2146   891.5822  0.148749 -401.888359 -401.881266 -401.880321 -401.919354  28.895 -1763.336686 -1774.884106 -1784.959391 -1639.908803
67438    gdb_67439               NC12C3CC1OC2=NC3       2.30534    2.083970    1.887320   4.1142   71.43 -0.2269 -0.0210  0.2059   863.2367  0.137920 -417.931430 -417.924531 -417.923586 -417.962174  28.502 -1641.759954 -1652.539931 -1662.022220 -1524.551941
67439    gdb_67440               OC12C3CC1=CCC2O3       2.36013    2.025180    1.862190   1.6870   73.77 -0.2309 -0.0237  0.2072   868.0083  0.136376 -421.756053 -421.748951 -421.748007 -421.787170  28.717 -1692.584418 -1703.237639 -1712.720555 -1575.970656
67440    gdb_67441               OC12C3CC1CC=C2C3       2.31736    1.940400    1.817200   1.1303   80.56 -0.2221 -0.0079  0.2142   914.4573  0.160606 -385.838805 -385.831562 -385.830618 -385.869825  30.195 -1880.845276 -1893.187750 -1903.856658 -1751.055707
67441    gdb_67442               OC12C3CC1NC2=NC3       2.30158    2.072080    1.858650   2.5504   72.18 -0.2299 -0.0361  0.1938   865.0579  0.137232 -417.923247 -417.916245 -417.915301 -417.954109  28.774 -1636.625048 -1647.340392 -1656.823308 -1519.491081
67442    gdb_67443               OC12C3CC1OC2=NC3       2.32690    2.092710    1.885570   2.6434   67.65 -0.2323 -0.0303  0.2020   844.5520  0.125126 -437.808859 -437.802086 -437.801141 -437.839530  27.721 -1577.116487 -1587.086978 -1595.976270 -1466.600230
67443    gdb_67444               CC12C3CC1CC=CC23       2.49353    1.681920    1.616080   0.4711   86.92 -0.2195  0.0260  0.2455  1007.1551  0.184994 -349.950749 -349.943189 -349.942245 -349.982143  31.388 -2087.424376 -2101.345663 -2113.200563 -1944.754557
67444    gdb_67445               CC12C3CC1OC=NC23       2.62292    1.765840    1.717360   2.1959   74.67 -0.2321  0.0192  0.2512   923.8857  0.149986 -401.937479 -401.930375 -401.929430 -401.968608  28.633 -1794.159928 -1805.700446 -1815.775730 -1670.816131
67445    gdb_67446               CC12C3OC1CC=CC23       2.58285    1.726800    1.629540   1.7290   79.78 -0.2153  0.0222  0.2374   965.4174  0.160738 -385.868866 -385.861520 -385.860576 -385.900178  29.932 -1899.708824 -1911.986665 -1922.655573 -1770.102488
67446    gdb_67447               OC12C3CC1CC=CC23       2.54213    1.706130    1.628900   1.0638   79.39 -0.2186  0.0206  0.2392   958.0523  0.161334 -385.872788 -385.865514 -385.864570 -385.903898  30.300 -1902.169914 -1914.492936 -1925.161844 -1772.436821
67447    gdb_67448               OC12C3CC1OC=NC23       2.67520    1.792390    1.731080   0.8851   67.03 -0.2298  0.0128  0.2426   875.4516  0.126257 -437.857570 -437.850747 -437.849803 -437.888417  27.546 -1607.683078 -1617.622193 -1626.512113 -1497.277262
67448    gdb_67449               OC12C3OC1CC=CC23       2.62670    1.754040    1.643350   2.1583   72.40 -0.2171  0.0165  0.2336   916.5073  0.137095 -421.789583 -421.782556 -421.781612 -421.820554  28.811 -1713.624795 -1724.325079 -1733.807995 -1596.919416
67449    gdb_67450                CC12C3CC1CCC2C3       2.09493    1.807780    1.740500   0.2285   87.57 -0.2567  0.0769  0.3336  1023.9782  0.208494 -351.155192 -351.147318 -351.146374 -351.187163  32.489 -2215.371579 -2230.872934 -2243.913826 -2059.692871
67450    gdb_67451                CC12C3CC1COC2C3       2.15666    1.865560    1.799460   1.6649   80.96 -0.2354  0.0805  0.3159   971.3850  0.184369 -387.079213 -387.071555 -387.070611 -387.111001  31.005 -2031.360840 -2045.220003 -2057.074903 -1888.682236
67451    gdb_67452                CC12C3CC1OC2CC3       2.15788    1.848470    1.786700   1.8126   80.65 -0.2375  0.0756  0.3131   977.9029  0.184476 -387.082999 -387.075279 -387.074335 -387.115170  30.958 -2033.736589 -2047.556847 -2059.411747 -1891.298321
67452    gdb_67453                CC12C3CC1OCC2O3       2.21373    1.900880    1.841650   2.0911   73.90 -0.2424  0.0698  0.3121   928.1126  0.160363 -423.003871 -422.996424 -422.995479 -423.035603  29.467 -1847.749824 -1859.963659 -1870.631939 -1718.151017
67453    gdb_67454                CC12C3CN1CC2OC3       2.27452    1.879380    1.825260   1.2864   77.22 -0.2130  0.0781  0.2911   940.2547  0.172752 -403.113459 -403.105959 -403.105015 -403.145144  30.100 -1904.246342 -1917.315471 -1928.577375 -1767.880478
67454    gdb_67455                CC12C3CN1CCC2O3       2.17168    1.939140    1.852730   0.8538   77.28 -0.2139  0.0618  0.2757   940.8958  0.172876 -403.119151 -403.111674 -403.110730 -403.150875  30.066 -1907.818123 -1920.901685 -1932.163589 -1771.476732
67455    gdb_67456                OC12C3CC1CCC2C3       2.14923    1.820820    1.759600   1.3108   80.15 -0.2348  0.0718  0.3066   976.9430  0.184775 -387.079735 -387.072071 -387.071127 -387.111546  31.470 -2031.688399 -2045.543798 -2057.398698 -1889.024228
67456    gdb_67457                OC12C3CC1COC2C3       2.20972    1.876190    1.824520   0.9962   73.65 -0.2351  0.0692  0.3043   924.6232  0.160660 -423.002621 -422.995187 -422.994243 -423.034249  29.944 -1846.965437 -1859.187430 -1869.856338 -1717.301370
67457    gdb_67458                OC12C3CC1OC2CC3       2.17771    1.881210    1.825770   0.8417   73.49 -0.2404  0.0619  0.3024   929.3883  0.161105 -423.007067 -422.999760 -422.998815 -423.038718  29.646 -1849.755342 -1862.057029 -1872.725309 -1720.105708
67458    gdb_67459                OC12C3CC1OCC2O3       2.26480    1.913200    1.871340   1.7522   66.68 -0.2424  0.0544  0.2968   881.2388  0.136453 -458.925343 -458.918061 -458.917117 -458.957003  28.490 -1662.139564 -1672.679205 -1682.162121 -1545.610515
67459    gdb_67460                CC12C3CC1CCCC23       2.41142    1.611370    1.506030   0.2533   88.45 -0.2346  0.0828  0.3174  1072.7618  0.209079 -351.152155 -351.144234 -351.143290 -351.183955  32.806 -2213.465834 -2228.937696 -2241.978588 -2057.679822
67460    gdb_67461                CC12C3CC1CCOC23       2.47279    1.668400    1.557470   1.4768   81.28 -0.2213  0.0832  0.3044  1017.6089  0.184962 -387.068044 -387.060338 -387.059394 -387.099752  31.348 -2024.352192 -2038.181235 -2050.036135 -1881.623387
67461    gdb_67462                CC12C3CC1COCC23       2.54848    1.642850    1.547290   1.5373   81.75 -0.2295  0.0855  0.3150  1015.9292  0.184932 -387.071340 -387.063680 -387.062735 -387.102931  31.227 -2026.420461 -2040.278370 -2052.132643 -1883.618238
67462    gdb_67463                CC12C3CC1OCCC23       2.48640    1.654230    1.564760   1.2620   81.32 -0.2356  0.0838  0.3194  1018.6777  0.185182 -387.070995 -387.063326 -387.062382 -387.102650  31.276 -2026.203971 -2040.056232 -2051.911132 -1883.441908
67463    gdb_67464                CC12C3CC1OCCN23       2.51375    1.705460    1.629000   0.8028   78.11 -0.2172  0.0896  0.3068   982.6922  0.173069 -403.106852 -403.099288 -403.098344 -403.138429  30.598 -1900.100390 -1913.129359 -1924.391263 -1763.666755
67464    gdb_67465                CC12C3CC1OCOC23       2.56197    1.712760    1.619860   1.6601   73.94 -0.2337  0.0852  0.3190   964.1359  0.161274 -422.991223 -422.983828 -422.982883 -423.022727  29.663 -1839.813090 -1852.059556 -1862.727836 -1710.071212
67465    gdb_67466                CC12C3CCCC1OC23       2.51760    1.652220    1.532690   1.6876   81.08 -0.2206  0.0850  0.3056  1025.2093  0.184868 -387.072969 -387.065278 -387.064334 -387.104621  31.340 -2027.442673 -2041.281129 -2053.136029 -1884.678728
67466    gdb_67467                CC12C3CCOC1CN23       2.62000    1.655850    1.564510   0.8860   77.41 -0.2305  0.0797  0.3102   995.0154  0.173291 -403.109439 -403.101802 -403.100858 -403.141148  30.604 -1901.723755 -1914.706917 -1925.968821 -1765.372952
67467    gdb_67468                CC12C3COCC1CN23       2.68655    1.644230    1.551160   1.7933   77.88 -0.2271  0.0824  0.3095   991.6105  0.173084 -403.110145 -403.102551 -403.101607 -403.141729  30.532 -1902.166777 -1915.176921 -1926.438825 -1765.737535
67468    gdb_67469                CC12C3COCC1OC23       2.62223    1.674160    1.564110   2.7310   74.46 -0.2245  0.0815  0.3060   976.6056  0.160436 -422.985017 -422.977479 -422.976535 -423.016665  29.862 -1835.918769 -1848.075501 -1858.744409 -1706.267252
67469    gdb_67470                CC12C3OC1CCOC23       2.57772    1.708370    1.585960   1.7344   73.93 -0.2134  0.0711  0.2845   971.3857  0.160670 -422.985879 -422.978395 -422.977451 -423.017427  29.929 -1836.459682 -1848.650299 -1859.319207 -1706.745414
67470    gdb_67471                OC12C3CC1CCCC23       2.44950    1.633150    1.516750   1.3760   80.78 -0.2388  0.0740  0.3128  1023.2668  0.185403 -387.074035 -387.066359 -387.065415 -387.105621  31.744 -2028.111598 -2041.959467 -2053.814367 -1885.306237
67471    gdb_67472                OC12C3CC1CCOC23       2.50336    1.693530    1.574070   1.0213   73.60 -0.2222  0.0738  0.2960   967.8223  0.161138 -422.989619 -422.982049 -422.981105 -423.021367  30.353 -1838.806565 -1850.943217 -1861.612125 -1709.217799
67472    gdb_67473                OC12C3CC1COCC23       2.59297    1.664460    1.558530   1.1827   74.20 -0.2335  0.0710  0.3045   966.4080  0.161228 -422.992656 -422.985255 -422.984310 -423.024014  30.154 -1840.712310 -1852.955011 -1863.623291 -1710.878816
67473    gdb_67474                OC12C3CC1OCCC23       2.53319    1.674120    1.575260   1.4604   73.63 -0.2298  0.0782  0.3080   969.7066  0.161538 -422.992263 -422.984889 -422.983944 -423.023622  30.164 -1840.465699 -1852.725343 -1863.393623 -1710.632832
67474    gdb_67475                OC12C3CC1OCOC23       2.60996    1.735250    1.631510   0.3548   66.25 -0.2300  0.0742  0.3043   915.2424  0.137474 -458.911994 -458.904840 -458.903896 -458.943289  28.626 -1653.762946 -1664.382909 -1673.865825 -1537.004857
67475    gdb_67476                OC12C3CCCC1OC23       2.52897    1.685680    1.559240   0.8358   73.77 -0.2192  0.0699  0.2891   973.2110  0.161348 -422.994418 -422.987130 -422.986186 -423.025643  30.069 -1841.817981 -1854.131590 -1864.800498 -1711.901028
67476    gdb_67477                OC12C3COCC1OC23       2.63574    1.711320    1.589800   2.1512   67.22 -0.2233  0.0646  0.2880   924.6989  0.137050 -458.905974 -458.898892 -458.897948 -458.937115  28.514 -1649.985342 -1660.650485 -1670.133401 -1533.130616
67477    gdb_67478                OC12C3NC1CCOC23       2.56085    1.716780    1.582040   1.8145   69.98 -0.2041  0.0682  0.2723   943.3584  0.149721 -439.027134 -439.019701 -439.018757 -439.058750  29.622 -1713.743394 -1725.076834 -1735.152746 -1590.449171
67478    gdb_67479                OC12C3OC1CCOC23       2.60359    1.737930    1.602060   1.6988   66.41 -0.2169  0.0652  0.2821   921.6315  0.136844 -458.906370 -458.899092 -458.898148 -458.937772  28.920 -1650.233836 -1660.775987 -1670.258903 -1533.542890
67479    gdb_67480             CC12C(C#C)C1C1CN21       2.52279    1.602930    1.237930   1.1253   83.13 -0.2242  0.0345  0.2586  1070.2466  0.146024 -364.687918 -364.679671 -364.678727 -364.720219  32.667 -1774.234007 -1785.057910 -1795.133822 -1651.881674
67480    gdb_67481             CC12C(C#N)C1C1CN21       2.52673    1.629690    1.254830   3.7385   77.36 -0.2431  0.0141  0.2572  1038.6839  0.135792 -380.795995 -380.788114 -380.787170 -380.828135  30.540 -1693.449126 -1703.613516 -1713.096432 -1577.373138
67481    gdb_67482               CC12C3CC3C1C2C#C       2.39862    1.620630    1.213710   1.0869   86.27 -0.2096  0.0430  0.2526  1099.2293  0.157720 -348.647164 -348.638793 -348.637849 -348.679519  33.571 -1897.264676 -1908.899948 -1919.568856 -1768.568856
67482    gdb_67483               CC12C3CC3C1C2C#N       2.40197    1.649410    1.231100   4.5585   80.38 -0.2296  0.0233  0.2529  1067.0238  0.147559 -364.756349 -364.748354 -364.747410 -364.788533  31.402 -1817.175075 -1828.157110 -1838.233022 -1694.749324
67483    gdb_67484               CC12C3CC3N1C2C#C       2.56061    1.633740    1.231170   1.5103   83.03 -0.2170  0.0245  0.2415  1066.7789  0.145760 -364.685941 -364.677676 -364.676732 -364.718217  32.830 -1772.993422 -1783.806029 -1793.881941 -1650.625401
67484    gdb_67485               CC12C3CC3N1C2C#N       2.56500    1.662350    1.249900   3.8787   77.17 -0.2395  0.0032  0.2427  1034.7104  0.135453 -380.792910 -380.784996 -380.784052 -380.825037  30.740 -1691.513260 -1701.656943 -1711.139859 -1575.429115
67485    gdb_67486             CC12C(C#C)C1N1CC21       2.43481    1.639200    1.219040   1.4829   82.94 -0.2235  0.0338  0.2573  1076.4276  0.146064 -364.685800 -364.677551 -364.676607 -364.718122  32.611 -1772.904943 -1783.727590 -1793.803502 -1650.565788
67486    gdb_67487             CC12C(C#N)C1N1CC21       2.43431    1.669300    1.236390   3.8009   77.17 -0.2432  0.0136  0.2568  1044.6578  0.135873 -380.793827 -380.785953 -380.785009 -380.825977  30.461 -1692.088686 -1702.257469 -1711.740386 -1576.018974
67487    gdb_67488               CC12C3NC3C1C2C#C       2.47805    1.639430    1.238670   2.6296   83.11 -0.2023  0.0480  0.2503  1069.4672  0.145939 -364.684026 -364.675759 -364.674815 -364.716312  32.847 -1771.791742 -1782.603094 -1792.679006 -1649.429997
67488    gdb_67489               CC12C3NC3C1C2C#N       2.50475    1.667990    1.261770   5.9369   77.28 -0.2250  0.0298  0.2548  1034.2470  0.135878 -380.795215 -380.787366 -380.786422 -380.827265  30.610 -1692.959669 -1703.144140 -1712.627056 -1576.827206
67489    gdb_67490               CC12C3OC3C1C2C#C       2.53429    1.663580    1.265520   2.6557   78.83 -0.2250  0.0376  0.2626  1039.8967  0.133337 -384.570289 -384.562134 -384.561189 -384.602528  31.997 -1712.691689 -1722.684770 -1732.167058 -1597.038015
67490    gdb_67491               CC12C3OC3C1C2C#N       2.55639    1.690060    1.286220   6.1291   73.11 -0.2528  0.0184  0.2712  1007.2839  0.123228 -400.679739 -400.671983 -400.671039 -400.711760  29.804 -1632.768378 -1642.122655 -1651.012575 -1523.355281
67491    gdb_67492             NC12C(C#N)C1N1CC21       2.49219    1.656250    1.237510   3.6013   74.17 -0.2342  0.0142  0.2483  1020.1793  0.124696 -396.835732 -396.827907 -396.826963 -396.867857  30.289 -1569.780279 -1579.090630 -1587.980550 -1460.072253
67492    gdb_67493               NC12C3NC3C1C2C#N       2.52152    1.688310    1.268850   6.2954   73.68 -0.2270  0.0289  0.2559  1005.8824  0.125020 -396.839521 -396.831867 -396.830922 -396.871340  30.208 -1572.157911 -1581.575566 -1590.464859 -1462.257867
67493    gdb_67494               NC12C3OC3C1C2C#N       2.57470    1.710150    1.292600   6.2651   69.49 -0.2550  0.0175  0.2725   979.1200  0.112387 -416.723854 -416.716303 -416.715359 -416.755621  29.404 -1511.846766 -1520.440502 -1528.737426 -1408.651656
67494    gdb_67495               OC12C3CC3C1C2C#C       2.44922    1.626860    1.219660   0.8471   78.74 -0.2149  0.0399  0.2548  1052.4163  0.134015 -384.569578 -384.561516 -384.560572 -384.601640  32.435 -1712.245530 -1722.296969 -1731.779885 -1596.480787
67495    gdb_67496               OC12C3CC3C1C2C#N       2.45721    1.654420    1.237400   3.5451   73.10 -0.2351  0.0203  0.2554  1020.0952  0.123805 -400.678406 -400.670726 -400.669782 -400.710288  30.263 -1631.931908 -1641.333876 -1650.223796 -1522.431588
67496    gdb_67497             OC12C(C#C)C1N1CC21       2.48835    1.645550    1.225980   2.1793   75.50 -0.2257  0.0299  0.2556  1029.4682  0.122362 -400.607199 -400.599276 -400.598332 -400.639199  31.457 -1587.248875 -1596.498358 -1605.388278 -1477.822601
67497    gdb_67498             OC12C(C#N)C1N1CC21       2.49215    1.674500    1.243660   2.8554   69.99 -0.2462  0.0096  0.2559   997.6863  0.112112 -416.714774 -416.707235 -416.706290 -416.746592  29.302 -1506.148984 -1514.750250 -1523.046547 -1402.985877
67498    gdb_67499               OC12C3NC3C1C2C#C       2.52256    1.648060    1.244410   1.8419   75.46 -0.2079  0.0441  0.2519  1022.9293  0.122299 -400.605968 -400.598041 -400.597096 -400.637922  31.658 -1586.476411 -1595.723384 -1604.612677 -1477.021272
67499    gdb_67500               OC12C3NC3C1C2C#N       2.55431    1.675750    1.267600   4.8603   69.88 -0.2308  0.0257  0.2565   987.6595  0.112181 -416.716600 -416.709095 -416.708151 -416.748316  29.422 -1507.294816 -1515.917417 -1524.214341 -1404.067703
67500    gdb_67501               OC12C3OC3C1C2C#C       2.58021    1.673040    1.271080   1.4907   71.22 -0.2299  0.0336  0.2635   993.2847  0.109688 -420.491440 -420.483626 -420.482681 -420.523346  30.813 -1526.879999 -1535.309328 -1543.605624 -1424.132303
67501    gdb_67502               OC12C3OC3C1C2C#N       2.60740    1.698670    1.292070   4.8927   65.76 -0.2583  0.0143  0.2726   960.6076  0.099561 -436.600323 -436.592930 -436.591986 -436.631986  28.583 -1446.600890 -1454.405220 -1462.109148 -1350.078083
67502    gdb_67503             CC12C(C=O)C1C1CN21       2.43252    1.647480    1.253570   2.8444   78.55 -0.2270 -0.0372  0.1898  1056.8695  0.146236 -401.862463 -401.854179 -401.853234 -401.895367  31.387 -1747.086712 -1757.886770 -1767.962054 -1624.856744
67503    gdb_67504               CC12C3CC3C1C2C=O       2.27731    1.612840    1.224540   3.0494   80.30 -0.2150 -0.0227  0.1923  1095.4340  0.157511 -385.822330 -385.813909 -385.812965 -385.855611  32.336 -1870.507065 -1882.110334 -1892.779242 -1742.136294
67504    gdb_67505               CC12C3CC3C1N2C=O       2.90097    1.428010    1.132580   3.9361   78.36 -0.2252  0.0069  0.2321  1110.2393  0.146358 -401.887575 -401.879459 -401.878514 -401.920143  31.285 -1762.844718 -1773.750197 -1783.825482 -1640.403907
67505    gdb_67506               CC12C3CC3N1C2C=O       2.65368    1.614730    1.225170   3.2447   76.84 -0.2269 -0.0305  0.1964  1056.7682  0.145348 -401.859587 -401.851161 -401.850217 -401.892873  31.709 -1745.281997 -1755.992948 -1766.068860 -1623.291737
67506    gdb_67507             CC12C(C=O)C1N1CC21       2.43661    1.517730    1.138600   2.9056   77.75 -0.2303 -0.0320  0.1983  1113.3013  0.146217 -401.861089 -401.852882 -401.851938 -401.894057  31.303 -1746.224515 -1757.072891 -1767.148803 -1624.034708
67507    gdb_67508               CC12C3NC3C1C2C=O       2.33479    1.729590    1.310980   4.4323   77.02 -0.2147  0.0116  0.2263  1032.6449  0.146412 -401.868691 -401.860660 -401.859716 -401.901094  31.252 -1750.994839 -1761.953656 -1772.029568 -1628.450488
67508    gdb_67509               CC12C3NC3C1N2C=O       2.61288    1.715140    1.296380   5.2798   73.82 -0.2305  0.0309  0.2614  1008.3326  0.134871 -417.927046 -417.919185 -417.918241 -417.959154  30.387 -1639.008955 -1649.185268 -1658.668184 -1522.656864
67509    gdb_67510               CC12C3OC3C1C2C=O       2.35945    1.748300    1.325440   4.4011   72.61 -0.2281 -0.0019  0.2262  1010.9195  0.133643 -421.752534 -421.744524 -421.743580 -421.785073  30.560 -1690.376214 -1700.459656 -1709.942572 -1574.654769
67510    gdb_67511               CC12C3OC3C1N2C=O       2.92215    1.449140    1.140090   4.6333   70.90 -0.2387  0.0057  0.2443  1070.2133  0.121939 -437.801893 -437.793970 -437.793026 -437.834417  29.797 -1572.745259 -1581.994115 -1590.884035 -1463.391776
67511    gdb_67512               OC12C3CC3C1C2C=O       2.36181    1.573860    1.199910   2.3245   73.32 -0.2211 -0.0271  0.1940  1064.0639  0.133942 -421.744911 -421.736837 -421.735893 -421.777872  31.140 -1685.592713 -1695.635995 -1705.118911 -1570.136077
67512    gdb_67513             OC12C(C=O)C1N1CC21       2.49062    1.510670    1.138970   2.5751   70.73 -0.2351 -0.0379  0.1972  1070.6098  0.122436 -437.781406 -437.773485 -437.772540 -437.814122  30.220 -1559.889483 -1569.139593 -1578.028885 -1450.656481
67513    gdb_67514               OC12C3NC3C1C2C=O       2.37878    1.738170    1.317660   3.3144   69.54 -0.2201  0.0056  0.2257   986.4714  0.122824 -437.790435 -437.782748 -437.781804 -437.822540  30.025 -1565.555261 -1574.952209 -1583.842129 -1455.938852
67514    gdb_67515               OC12C3OC3C1C2C=O       2.40681    1.750840    1.327250   3.0209   65.21 -0.2331 -0.0081  0.2250   966.7524  0.110070 -457.673573 -457.665922 -457.664977 -457.705803  29.317 -1504.494243 -1513.025228 -1521.321524 -1401.693836
67515    gdb_67516             CC12C(CC1=O)C1CN21       2.38661    1.800940    1.542490   2.9671   75.60 -0.2327 -0.0345  0.1982   963.1638  0.146836 -401.897989 -401.890137 -401.889193 -401.930006  30.844 -1769.379597 -1780.450738 -1790.526650 -1646.593029
67516    gdb_67517             CC12C(NC1=O)C1CN21       2.44426    1.849330    1.555820   3.7446   72.13 -0.2410  0.0116  0.2526   935.4483  0.136354 -417.970127 -417.962526 -417.961582 -418.001821  29.872 -1666.042670 -1676.382136 -1685.865052 -1549.430790
67517    gdb_67518             CC12C(OC1=N)C1CN21       2.48961    1.872120    1.545360   2.3569   72.96 -0.2467  0.0078  0.2545   935.5527  0.136153 -417.946854 -417.939359 -417.938415 -417.978468  29.554 -1651.438653 -1661.844635 -1671.327551 -1534.776572
67518    gdb_67519             CC12C(OC1=O)C1CN21       2.49079    1.883340    1.549110   3.3379   67.85 -0.2570 -0.0100  0.2470   917.3317  0.124169 -437.850216 -437.842852 -437.841908 -437.881809  28.530 -1603.068377 -1612.668010 -1621.557930 -1493.130683
67519    gdb_67520               CC12C3CC3C1CC2=O       2.38549    1.743300    1.483480   2.8655   78.56 -0.2259 -0.0199  0.2060   997.8720  0.158672 -385.860248 -385.852284 -385.851340 -385.892401  31.593 -1894.300951 -1906.190992 -1916.859900 -1765.222350
67520    gdb_67521               CC12C3CC3C1NC2=O       2.43267    1.796970    1.499410   3.6452   75.06 -0.2318  0.0288  0.2606   969.1468  0.148284 -401.932734 -401.925025 -401.924081 -401.964520  30.622 -1791.182397 -1802.343272 -1812.419184 -1668.250874
67521    gdb_67522               CC12C3CC3C1OC2=N       2.47960    1.818850    1.491450   2.7306   75.88 -0.2555  0.0262  0.2817   969.0430  0.148097 -401.909907 -401.902307 -401.901363 -401.941612  30.283 -1776.858249 -1788.087523 -1798.163435 -1653.875898
67522    gdb_67523               CC12C3CC3C1OC2=O       2.48114    1.830180    1.495680   4.2423   70.70 -0.2537  0.0081  0.2619   950.2126  0.136115 -421.813900 -421.806435 -421.805491 -421.845575  29.258 -1728.883931 -1739.309366 -1748.792282 -1612.620319
67523    gdb_67524               CC12C3CC3N1CC2=O       2.46301    1.781920    1.512960   2.1229   75.24 -0.2354 -0.0295  0.2059   967.0441  0.146915 -401.897030 -401.889249 -401.888305 -401.928996  30.705 -1768.777816 -1779.893510 -1789.969423 -1645.959245
67524    gdb_67525               CC12C3CN3C1CC2=O       2.43896    1.771790    1.476090   1.2086   74.99 -0.2300 -0.0295  0.2005   975.6905  0.146969 -401.896055 -401.888209 -401.887264 -401.928116  30.766 -1768.165995 -1779.240901 -1789.316186 -1645.407037
67525    gdb_67526               CC12C3NC3C1CC2=O       2.42269    1.780900    1.496070   4.0208   75.35 -0.2190 -0.0127  0.2063   972.3402  0.147182 -401.900500 -401.892658 -401.891714 -401.932580  30.830 -1770.955272 -1782.032689 -1792.108601 -1648.208237
67526    gdb_67527               CC12C3NC3C1NC2=O       2.43114    1.845490    1.530560   4.7199   71.79 -0.2264  0.0292  0.2555   942.3678  0.136694 -417.969542 -417.961964 -417.961020 -418.001219  29.869 -1665.675577 -1676.029476 -1685.512392 -1549.053030
67527    gdb_67528               CC12C3NC3C1OC2=N       2.48548    1.852700    1.521000   3.9758   72.71 -0.2403  0.0302  0.2705   944.0759  0.136403 -417.944234 -417.936756 -417.935812 -417.975842  29.575 -1649.794580 -1660.211229 -1669.694145 -1533.128734
67528    gdb_67529               CC12C3NC3C1OC2=O       2.48373    1.868400    1.530630   5.5632   67.54 -0.2439  0.0132  0.2570   924.1387  0.124405 -437.848596 -437.841253 -437.840309 -437.880170  28.555 -1602.051812 -1611.664623 -1620.554543 -1492.102195
67529    gdb_67530               CC12C3OC3C1CC2=O       2.44026    1.801590    1.502650   3.7600   71.39 -0.2333 -0.0213  0.2119   952.5511  0.134367 -421.784160 -421.776383 -421.775439 -421.816292  30.094 -1710.221814 -1720.451465 -1729.934381 -1594.244973
67530    gdb_67531               CC12C3OC3C1NC2=O       2.44276    1.869120    1.543420   4.3620   67.88 -0.2413  0.0201  0.2614   921.9993  0.123909 -437.852753 -437.845253 -437.844309 -437.884439  29.109 -1604.660367 -1614.174659 -1623.064579 -1494.781031
67531    gdb_67532               CC12C3OC3C1OC2=N       2.49520    1.880080    1.533510   3.6368   68.75 -0.2620  0.0206  0.2826   923.3285  0.123641 -437.827311 -437.819912 -437.818968 -437.858928  28.794 -1588.695283 -1598.272953 -1607.162873 -1478.772649
67532    gdb_67533               CC12C3OC3C1OC2=O       2.49571    1.894190    1.540600   5.2240   63.62 -0.2657  0.0028  0.2685   904.2613  0.111669 -457.730984 -457.723730 -457.722786 -457.762556  27.757 -1540.520162 -1549.300268 -1557.597192 -1437.306854
67533    gdb_67534               NC12C3CC3C1OC2=N       2.54971    1.818120    1.487600   3.3904   72.73 -0.2335  0.0205  0.2541   945.9320  0.137108 -417.952340 -417.944928 -417.943984 -417.983825  29.930 -1654.881168 -1665.339233 -1674.822149 -1538.138138
67534    gdb_67535               NC12C3CC3C1OC2=O       2.54383    1.831230    1.492500   4.7766   67.48 -0.2388  0.0022  0.2411   927.1205  0.125200 -437.856186 -437.848936 -437.847992 -437.887593  28.874 -1606.814606 -1616.485774 -1625.375694 -1496.760195
67535    gdb_67536               NC12C3NC3C1NC2=O       2.48619    1.847360    1.531830   5.3743   68.52 -0.2234  0.0220  0.2454   918.5427  0.125776 -434.011917 -434.004525 -434.003580 -434.043369  29.509 -1543.662100 -1553.243535 -1562.132827 -1433.275737
67536    gdb_67537               NC12C3NC3C1OC2=N       2.55195    1.853010    1.519420   4.4954   69.56 -0.2378  0.0232  0.2610   920.6112  0.125375 -433.986185 -433.978863 -433.977919 -434.017618  29.256 -1527.515038 -1537.140399 -1546.030319 -1417.116752
67537    gdb_67538               NC12C3NC3C1OC2=O       2.54167    1.870870    1.529420   6.0289   64.32 -0.2414  0.0059  0.2473   900.8290  0.113396 -453.890322 -453.883148 -453.882204 -453.921696  28.237 -1479.631081 -1488.460761 -1496.757685 -1375.933337
67538    gdb_67539               NC12C3OC3C1NC2=O       2.49965    1.871480    1.545730   5.1875   64.66 -0.2335  0.0127  0.2463   897.8899  0.112941 -453.894732 -453.887409 -453.886465 -453.926193  28.791 -1482.398396 -1491.134576 -1499.431500 -1378.755245
67539    gdb_67540               NC12C3OC3C1OC2=N       2.56416    1.880920    1.532430   4.3800   65.63 -0.2421  0.0137  0.2558   899.5552  0.112583 -453.868901 -453.861654 -453.860710 -453.900340  28.506 -1466.189211 -1474.973082 -1483.270006 -1362.532255
67540    gdb_67541               NC12C3OC3C1OC2=O       2.55621    1.897350    1.539800   5.8509   60.44 -0.2502 -0.0045  0.2457   880.6626  0.100616 -473.772397 -473.765303 -473.764359 -473.803769  27.474 -1417.903021 -1425.894348 -1433.598276 -1320.941586
67541    gdb_67542               OC12C3CC3C1CC2=O       2.47358    1.740860    1.479470   4.0579   71.50 -0.2281 -0.0276  0.2004   958.1141  0.134887 -421.780323 -421.772638 -421.771694 -421.812235  30.481 -1707.814062 -1718.101444 -1727.584360 -1591.699169
67542    gdb_67543               OC12C3CC3C1NC2=O       2.51166    1.799320    1.505150   4.8830   68.00 -0.2327  0.0180  0.2507   927.4258  0.124492 -437.851977 -437.844576 -437.843632 -437.883465  29.479 -1604.173420 -1613.749835 -1622.639755 -1494.169838
67543    gdb_67544               OC12C3CC3C1OC2=N       2.61948    1.805810    1.482030   1.8170   68.93 -0.2494  0.0101  0.2595   928.7934  0.124236 -437.832267 -437.824852 -437.823908 -437.863924  29.218 -1591.805218 -1601.372848 -1610.262768 -1481.907684
67544    gdb_67545               OC12C3CC3C1OC2=O       2.58380    1.825350    1.489180   3.2287   63.72 -0.2501 -0.0093  0.2409   910.3243  0.112408 -457.734529 -457.727369 -457.726425 -457.765944  28.081 -1542.744682 -1551.583773 -1559.880697 -1439.432855
67545    gdb_67546               OC12C3CN3C1CC2=O       2.52780    1.770350    1.475670   2.2798   67.99 -0.2326 -0.0372  0.1954   935.1517  0.123216 -437.815536 -437.808017 -437.807073 -437.847278  29.584 -1581.306365 -1590.808734 -1599.698654 -1471.462169
67546    gdb_67547               OC12C3NC3C1CC2=O       2.67787    1.739580    1.434050   3.0191   68.33 -0.2270 -0.0268  0.2002   939.2477  0.123479 -437.822952 -437.815313 -437.814369 -437.855082  29.662 -1585.959972 -1595.387039 -1604.276959 -1476.359250
67547    gdb_67548               OC12C3NC3C1NC2=N       2.50507    1.842480    1.538780   4.9741   69.94 -0.2283  0.0242  0.2525   917.5620  0.124943 -433.982239 -433.974824 -433.973880 -434.013659  29.719 -1525.038888 -1534.605890 -1543.495810 -1414.632444
67548    gdb_67549               OC12C3NC3C1NC2=O       2.50714    1.848510    1.537450   5.9944   64.79 -0.2306  0.0160  0.2466   900.5190  0.112910 -453.887705 -453.880426 -453.879482 -453.919095  28.724 -1477.988890 -1486.752681 -1495.049605 -1374.301186
67549    gdb_67550               OC12C3NC3C1OC2=N       2.62451    1.839900    1.516560   2.6796   65.64 -0.2450  0.0129  0.2579   902.6031  0.112452 -453.866423 -453.859052 -453.858107 -453.898157  28.557 -1464.634244 -1473.340304 -1481.636600 -1361.162402
67550    gdb_67551               OC12C3NC3C1OC2=O       2.56139    1.873710    1.538320   6.6465   60.64 -0.2497 -0.0011  0.2485   882.1900  0.100503 -473.765658 -473.758578 -473.757634 -473.796992  27.475 -1413.674238 -1421.674350 -1429.378278 -1316.688957
67551    gdb_67552               OC12C3OC3C1CC2=O       2.71780    1.754940    1.433420   2.5564   64.55 -0.2434 -0.0348  0.2086   919.9199  0.110652 -457.706005 -457.698465 -457.697520 -457.738085  28.914 -1524.845615 -1533.446253 -1541.742550 -1421.951082
67552    gdb_67553               OC12C3OC3C1NC2=N       2.58107    1.842130    1.541690   2.6077   65.81 -0.2423  0.0128  0.2551   897.5393  0.111991 -453.869900 -453.862322 -453.861377 -453.901826  29.149 -1466.816093 -1475.392258 -1483.688555 -1363.464733
67553    gdb_67554               OC12C3OC3C1NC2=O       2.52086    1.871500    1.551960   5.3462   60.92 -0.2442  0.0061  0.2503   879.9021  0.100114 -473.770008 -473.762800 -473.761856 -473.801407  27.975 -1416.403902 -1424.323693 -1432.027621 -1319.459409
67554    gdb_67555               OC12C3OC3C1OC2=N       2.63375    1.868000    1.528380   2.5103   61.75 -0.2626  0.0031  0.2657   881.8685  0.099680 -473.748695 -473.741386 -473.740441 -473.780521  27.768 -1403.029803 -1410.886216 -1418.589516 -1306.353256
67555    gdb_67556               OC12C3OC3C1OC2=O       2.57618    1.899510    1.549580   6.0271   56.76 -0.2697 -0.0121  0.2576   861.9507  0.087723 -493.647241 -493.640224 -493.639279 -493.678609  26.705 -1351.637443 -1358.788536 -1365.898840 -1261.411062
67556    gdb_67557              CC12C3CC1C3C1CN21       2.83134    2.043970    1.505920   1.2324   81.73 -0.2272  0.0964  0.3235   939.3198  0.173343 -365.942503 -365.935671 -365.934727 -365.973115  29.397 -1933.645766 -1947.134699 -1958.396603 -1796.862609
67557    gdb_67558              CC12C3CC3C3C1CC23       2.80250    1.953190    1.454960   0.2298   85.29 -0.2475  0.1007  0.3482   977.1947  0.184980 -349.900203 -349.893219 -349.892275 -349.930925  30.329 -2055.706306 -2069.989039 -2081.843939 -1912.614802
67558    gdb_67559              CC12C3CC3C3C1CN23       2.88910    1.990170    1.490100   1.5124   81.63 -0.2174  0.0917  0.3091   947.0406  0.173253 -365.931559 -365.924647 -365.923703 -365.962261  29.646 -1926.778307 -1940.217040 -1951.478944 -1790.051626
67559    gdb_67560              CC12C3CC3C3C1OC23       2.89113    1.955840    1.457900   2.0296   77.50 -0.2301  0.0897  0.3198   940.2226  0.160438 -385.813310 -385.806464 -385.805520 -385.843969  29.226 -1864.846934 -1877.438530 -1888.107438 -1734.830834
67560    gdb_67561              CC12C3CC3N3C1CC23       2.80888    2.025710    1.483410   1.6139   81.63 -0.2213  0.0944  0.3157   949.1380  0.172903 -365.929376 -365.922456 -365.921511 -365.960059  29.778 -1925.408455 -1938.842168 -1950.103444 -1788.669851
67561    gdb_67562              CC12C3CN3C3C1CC23       2.85131    1.991960    1.482870   1.5115   81.64 -0.2277  0.0905  0.3182   948.8946  0.173291 -365.940868 -365.934007 -365.933063 -365.971525  29.423 -1932.619788 -1946.090524 -1957.352428 -1795.864870
67562    gdb_67563              CC12C3CN3C3C1OC23       2.93968    1.993990    1.484260   1.7658   73.94 -0.2288  0.0755  0.3044   912.8831  0.148749 -401.851616 -401.844908 -401.843964 -401.882192  28.290 -1740.280122 -1752.069134 -1762.145046 -1616.589313
67563    gdb_67564              CC12C3NC3C3C1CC23       2.82488    1.987020    1.470380   1.5072   81.82 -0.2256  0.0879  0.3135   952.6023  0.173499 -365.939567 -365.932696 -365.931752 -365.970243  29.549 -1931.803399 -1945.267860 -1956.529764 -1795.060403
67564    gdb_67565              CC12C3NC3C3C1CN23       2.91407    2.022140    1.505040   1.0567   78.12 -0.2185  0.0791  0.2977   923.0603  0.161761 -381.969464 -381.962666 -381.961722 -382.000120  28.873 -1801.959864 -1814.580953 -1825.249861 -1671.581692
67565    gdb_67566              CC12C3NC3C3C1OC23       2.91640    1.990980    1.474520   2.9361   74.06 -0.2306  0.0790  0.3096   915.3390  0.149044 -401.852568 -401.845861 -401.844917 -401.883153  28.394 -1740.877511 -1752.667150 -1762.743062 -1617.192349
67566    gdb_67567              CC12C3OC1C3C1CN21       2.90823    2.051970    1.507650   1.5406   74.05 -0.2275  0.0787  0.3062   902.9570  0.148632 -401.853433 -401.846718 -401.845774 -401.884005  28.355 -1741.420306 -1753.204925 -1763.280837 -1617.726987
67567    gdb_67568              CC12C3OC3C3C1CC23       2.83556    2.005320    1.477910   1.8591   77.48 -0.2485  0.0766  0.3251   932.8829  0.160744 -385.822005 -385.815216 -385.814272 -385.852669  28.825 -1870.303125 -1882.930488 -1893.599396 -1740.290162
67568    gdb_67569              CC12C3OC3C3C1CN23       2.92628    2.039610    1.512550   0.7295   73.87 -0.2287  0.0631  0.2918   903.7011  0.148958 -401.850691 -401.843977 -401.843033 -401.881329  28.147 -1739.699677 -1751.484923 -1761.560835 -1616.047773
67569    gdb_67570              CC12C3OC3C3C1OC23       2.92875    2.007290    1.480580   1.9116   69.84 -0.2396  0.0628  0.3024   896.3121  0.136200 -421.733865 -421.727237 -421.726293 -421.764433  27.689 -1678.661249 -1689.611908 -1699.094824 -1561.702984
67570    gdb_67571              OC12C3CC3C3C1CC23       2.91960    1.963120    1.483890   1.5317   77.85 -0.2493  0.0771  0.3264   927.6838  0.161421 -385.826947 -385.820222 -385.819278 -385.857437  29.148 -1873.404274 -1886.071798 -1896.740706 -1743.282125
67571    gdb_67572              OC12C3CC3C3C1OC23       3.00190    1.978910    1.488770   1.6092   69.98 -0.2406  0.0759  0.3165   889.6758  0.137243 -421.740871 -421.734499 -421.733555 -421.771124  27.585 -1683.057577 -1694.168878 -1703.651794 -1565.901646
67572    gdb_67573              OC12C3CC3N3C1CC23       2.89507    2.050210    1.510940   0.8722   74.26 -0.2256  0.0629  0.2885   900.2757  0.149224 -401.855822 -401.849198 -401.848254 -401.886227  28.572 -1742.919425 -1754.761148 -1764.837060 -1619.121312
67573    gdb_67574              OC12C3CN3C3C1CC23       2.96742    2.001290    1.511800   0.7821   74.24 -0.2317  0.0679  0.2996   899.8866  0.149751 -401.866077 -401.859495 -401.858550 -401.896478  28.214 -1749.354530 -1761.222608 -1771.297892 -1625.553907
67574    gdb_67575              OC12C3CN3C3C1NC23       3.03418    2.011520    1.517650   1.4989   70.53 -0.2282  0.0702  0.2984   877.7067  0.138614 -417.902583 -417.896313 -417.895369 -417.932746  27.088 -1623.658202 -1634.832882 -1644.315798 -1506.085606
67575    gdb_67576              OC12C3CN3C3C1OC23       3.03985    2.020880    1.514190   0.8162   66.54 -0.2351  0.0610  0.2960   863.0670  0.125453 -437.777315 -437.771051 -437.770107 -437.807513  26.728 -1557.322343 -1567.612236 -1576.502156 -1446.509274
67576    gdb_67577              OC12C3NC3C3C1CC23       2.94654    1.993390    1.498810   2.8354   74.36 -0.2284  0.0743  0.3027   903.7180  0.149892 -401.865100 -401.858473 -401.857529 -401.895566  28.393 -1748.741454 -1760.581294 -1770.657206 -1624.981619
67577    gdb_67578              OC12C3NC3C3C1OC23       3.02763    2.015060    1.506050   2.4653   66.57 -0.2409  0.0715  0.3124   864.9666  0.125773 -437.779634 -437.773394 -437.772450 -437.809817  26.787 -1558.777537 -1569.082489 -1577.972409 -1447.955055
67578    gdb_67579              OC12C3OC3C3C1CC23       2.95950    2.011080    1.506540   2.6986   70.04 -0.2458  0.0665  0.3123   884.0606  0.137101 -421.747204 -421.740655 -421.739711 -421.777659  27.677 -1687.031591 -1698.031824 -1707.514740 -1570.002418
67579    gdb_67580              OC12C3OC3C3C1NC23       3.02811    2.023360    1.514370   2.7521   66.38 -0.2463  0.0631  0.3094   861.2737  0.126097 -437.784773 -437.778607 -437.777663 -437.814903  26.435 -1562.002305 -1572.353694 -1581.243614 -1451.146565
67580    gdb_67581              OC12C3OC3C3C1OC23       2.98661    2.035670    1.503020   3.2929   62.56 -0.2363  0.0564  0.2927   850.8027  0.112226 -457.653164 -457.646643 -457.645699 -457.683748  26.709 -1491.687412 -1500.927482 -1509.224406 -1387.854125
67581    gdb_67582            CC12C3C4C(CN13)C24O       2.28650    2.237250    1.535020   1.3583   74.03 -0.2188  0.0683  0.2872   925.6558  0.147982 -401.889876 -401.882401 -401.881457 -401.921243  30.324 -1764.288617 -1775.596329 -1785.672241 -1641.094167
67582    gdb_67583            CC12C3CC4C(C13)C24C       2.23821    2.135600    1.484780   0.2635   85.28 -0.2076  0.0948  0.3024  1001.4500  0.183355 -349.927263 -349.919368 -349.918424 -349.958970  32.312 -2072.686700 -2086.397772 -2098.252672 -1930.213291
67583    gdb_67584            CC12C3CC4C(C13)C24O       2.27460    2.163870    1.506290   1.2873   77.89 -0.2133  0.0751  0.2885   953.7654  0.159738 -385.848031 -385.840444 -385.839500 -385.879447  31.148 -1886.634674 -1898.761285 -1909.430193 -1757.093598
67584    gdb_67585            CC12C3CC4C(N13)C24O       2.33619    2.206890    1.514340   2.7304   74.06 -0.2176  0.0700  0.2876   929.7461  0.148093 -401.892680 -401.885231 -401.884286 -401.924004  30.260 -1766.048152 -1777.372179 -1787.447464 -1642.826720
67585    gdb_67586            CC12C3CC4N(C13)C24C       2.29875    2.175970    1.492720   1.8438   81.36 -0.2139  0.0851  0.2989   977.5003  0.171628 -365.972710 -365.964905 -365.963960 -366.004398  31.494 -1952.600930 -1965.479297 -1976.740574 -1816.492973
67586    gdb_67587            CC12C3CN4C(C13)C24C       2.26605    2.193950    1.513290   1.6081   81.45 -0.2147  0.0842  0.2988   973.0840  0.171599 -365.970393 -365.962605 -365.961660 -366.002058  31.488 -1951.146992 -1964.036027 -1975.297303 -1815.024602
67587    gdb_67588            CC12C3OC4C(C13)C24C       2.29246    2.173350    1.516080   1.5111   77.23 -0.2214  0.0906  0.3120   956.9207  0.159282 -385.843701 -385.836062 -385.835117 -385.875294  30.780 -1883.917560 -1896.011541 -1906.679821 -1754.487554
67588    gdb_67589            CC12C3OC4C(C13)C24O       2.33033    2.202090    1.538520   0.7910   69.85 -0.2200  0.0684  0.2884   909.3856  0.135629 -421.763452 -421.756118 -421.755174 -421.794760  29.625 -1697.227357 -1707.734996 -1717.217912 -1580.733449
67589    gdb_67590            OC12C3CC4C(C13)C24O       2.29978    2.201620    1.533370   0.5913   70.30 -0.2122  0.0629  0.2751   905.0786  0.136264 -421.768806 -421.761608 -421.760664 -421.799820  29.867 -1700.587041 -1711.180020 -1720.662936 -1583.908645
67590    gdb_67591            OC12C3OC4C(C13)C24O       2.32191    2.259790    1.553660   1.5686   62.42 -0.2156  0.0530  0.2686   864.9537  0.111909 -457.680499 -457.673461 -457.672517 -457.711519  28.511 -1508.840370 -1517.756018 -1526.052942 -1405.280678
67591    gdb_67592            CC12C3CC4C(CC13)C24       2.63692    1.827330    1.742820   0.1385   84.09 -0.2374  0.0902  0.3276   951.4964  0.186205 -349.969093 -349.962125 -349.961181 -349.999877  29.829 -2098.935401 -2113.228174 -2125.083074 -1955.882802
67592    gdb_67593            CC12C3CC4C(CC13)N24       2.65111    1.895270    1.807420   1.4869   80.51 -0.2296  0.0904  0.3200   918.8711  0.174338 -366.011162 -366.004295 -366.003351 -366.041894  29.026 -1976.729906 -1990.196877 -2001.458781 -1840.022050
67593    gdb_67594              CC12C3C4CC1N2CC34       2.72650    1.857520    1.795180   1.5402   80.47 -0.2173  0.0929  0.3101   920.3827  0.174383 -366.010010 -366.003179 -366.002235 -366.040692  29.017 -1976.007016 -1989.496577 -2000.758481 -1839.267785
67594    gdb_67595            CC12C3CC4C(OC13)C24       2.74618    1.867570    1.781630   1.4381   76.45 -0.2152  0.0915  0.3067   905.4766  0.162046 -385.883786 -385.877072 -385.876128 -385.914430  28.352 -1909.071258 -1921.745685 -1932.414593 -1779.045746
67595    gdb_67596              CC12C3CC4C1N4CC23       2.73816    1.840990    1.770090   1.6623   80.37 -0.2187  0.0932  0.3119   924.6368  0.174440 -366.007601 -366.000766 -365.999822 -366.038298  28.943 -1974.495347 -1987.982397 -1999.244302 -1837.765528
67596    gdb_67597            CC12C3CN4C(CN13)C24       2.82621    1.870590    1.824860   0.4022   76.90 -0.2084  0.0921  0.3005   894.1919  0.162625 -382.047661 -382.040959 -382.040015 -382.078282  28.088 -1851.029186 -1863.710515 -1874.379423 -1720.629050
67597    gdb_67598            CC12C3OC4C(OC13)C24       2.84680    1.911900    1.816400   2.0241   68.93 -0.2017  0.0836  0.2853   861.3128  0.137720 -421.792121 -421.785641 -421.784697 -421.822645  26.932 -1715.217413 -1726.260944 -1735.743860 -1598.231538
67598    gdb_67599            OC12C3CC4C(CC13)C24       2.66687    1.861110    1.765210   1.3492   76.48 -0.2342  0.0834  0.3176   901.7330  0.162596 -385.889713 -385.883115 -385.882171 -385.920102  28.644 -1912.790504 -1925.537722 -1936.206630 -1782.604977
67599    gdb_67600            OC12C3CC4C(OC13)C24       2.77805    1.903130    1.806200   2.4075   68.90 -0.2154  0.0740  0.2894   855.7910  0.138410 -421.803242 -421.796901 -421.795957 -421.833486  27.165 -1722.195940 -1733.326695 -1742.809611 -1605.034363
67600    gdb_67601              OC12C3CC4C1N4CC23       2.76973    1.875200    1.795180   0.9373   72.84 -0.2234  0.0774  0.3008   874.6609  0.150787 -401.927608 -401.921132 -401.920188 -401.957925  27.778 -1787.965786 -1799.900380 -1809.976292 -1664.112452
67601    gdb_67602            OC12C3OC4C(OC13)C24       2.87445    1.950610    1.841320   2.1090   61.42 -0.2023  0.0617  0.2640   811.9804  0.114009 -457.709995 -457.703902 -457.702958 -457.740087  25.753 -1527.349376 -1536.858020 -1545.154944 -1423.207355
67602    gdb_67603              CC12C3C4CC1C4CN23       2.66603    2.162950    1.673520   1.5499   80.66 -0.2312  0.1017  0.3328   906.1705  0.174547 -365.993773 -365.987163 -365.986219 -366.024274  28.366 -1965.818152 -1979.446393 -1990.708297 -1828.965342
67603    gdb_67604              CC12C3C4OC1C4CN23       2.71344    2.200040    1.684740   0.9955   72.86 -0.2229  0.0771  0.3000   869.4430  0.150295 -401.908320 -401.901890 -401.900945 -401.938765  27.065 -1775.862393 -1787.825852 -1797.901136 -1652.089380
67604    gdb_67605            CC12C3CC4C(CC14)C23       2.59627    2.134540    1.636960   0.0880   84.59 -0.2446  0.1007  0.3453   933.4474  0.186260 -349.952840 -349.946121 -349.945177 -349.983382  29.211 -2088.736498 -2103.185520 -2115.040420 -1945.532041
67605    gdb_67606            CC12C3CC4C(CC14)N23       2.66622    2.198220    1.674770   1.6319   80.88 -0.2294  0.1025  0.3320   903.3485  0.174519 -365.997622 -365.991019 -365.990074 -366.028082  28.426 -1968.233434 -1981.866067 -1993.127344 -1831.354896
67606    gdb_67607            CC12C3CC4C(OC14)C23       2.64342    2.175420    1.649770   1.8267   76.69 -0.2353  0.0903  0.3256   895.7325  0.162187 -385.870974 -385.864441 -385.863496 -385.901466  27.840 -1901.031613 -1913.819619 -1924.487899 -1770.910719
67607    gdb_67608            CC12C3OC4C(CC14)C23       2.68305    2.158920    1.670130   1.4008   76.54 -0.2325  0.0973  0.3297   890.8461  0.162323 -385.874546 -385.868089 -385.867145 -385.904951  27.692 -1903.273075 -1916.108772 -1926.777680 -1773.097588
67608    gdb_67609            CC12C3OC4C(OC14)C23       2.73370    2.197350    1.683120   1.2262   68.86 -0.2463  0.0828  0.3291   853.6292  0.138137 -421.791937 -421.785678 -421.784734 -421.822283  26.296 -1715.101951 -1726.284162 -1735.767078 -1598.004379
67609    gdb_67610            OC12C3CC4C(CC14)C23       2.62271    2.181930    1.661330   1.3703   77.11 -0.2427  0.0827  0.3254   884.3721  0.162725 -385.873099 -385.866736 -385.865792 -385.903268  28.020 -1902.365070 -1915.259752 -1925.928660 -1772.041490
67610    gdb_67611            OC12C3CC4C(OC14)C23       2.67553    2.215620    1.671790   2.9398   69.21 -0.2337  0.0729  0.3065   847.9548  0.138484 -421.789280 -421.783081 -421.782137 -421.819413  26.708 -1713.434660 -1724.654521 -1734.137437 -1596.203428
67611    gdb_67612              OC12C3CC4C1CN4C23       2.72244    2.198200    1.689630   2.4266   73.25 -0.2158  0.0768  0.2926   857.8589  0.150981 -401.900765 -401.894525 -401.893581 -401.930859  27.208 -1771.121562 -1783.204248 -1793.280160 -1647.128294
67612    gdb_67613            OC12C3CN4C(CC14)C23       2.73000    2.193060    1.695540   1.2606   73.18 -0.2276  0.0765  0.3041   856.7188  0.151107 -401.910188 -401.903931 -401.902987 -401.940303  27.203 -1777.034579 -1789.106598 -1799.182510 -1653.054489
67613    gdb_67614            OC12C3OC4C(CC14)C23       2.70958    2.206850    1.695120   0.7259   69.07 -0.2259  0.0755  0.3014   841.8455  0.138689 -421.793555 -421.787451 -421.786507 -421.823591  26.523 -1716.117261 -1727.396735 -1736.879651 -1598.825161
67614    gdb_67615            OC12C3OC4C(NC14)C23       2.74552    2.220680    1.700750   1.2598   65.20 -0.2308  0.0699  0.3007   821.6662  0.127413 -437.832461 -437.826485 -437.825541 -437.862443  25.727 -1591.926955 -1602.397570 -1611.287490 -1480.978343
67615    gdb_67616            OC12C3OC4C(OC14)C23       2.76730    2.239530    1.706220   1.6867   61.40 -0.2377  0.0660  0.3037   805.6422  0.114364 -457.709100 -457.703171 -457.702226 -457.739090  25.185 -1526.787755 -1536.399311 -1544.695607 -1422.581728
67616    gdb_67617              CC12C3C4CN1C2C34O       2.89340    1.724860    1.433700   1.1487   74.42 -0.2199  0.0738  0.2937   969.8315  0.147956 -401.889720 -401.882301 -401.881357 -401.921007  30.325 -1764.190725 -1775.533578 -1785.609490 -1640.946075
67617    gdb_67618            CC12C3CC4C1C4(C)C23       2.69947    1.715170    1.391980   0.1514   85.92 -0.2080  0.1000  0.3080  1048.6611  0.183293 -349.927879 -349.919996 -349.919052 -349.959583  32.341 -2073.073245 -2086.791847 -2098.646747 -1930.597954
67618    gdb_67619            CC12C3CC4C1C4(O)C23       2.76437    1.724970    1.406050   1.4632   78.14 -0.2095  0.0807  0.2901   997.1644  0.159807 -385.848315 -385.840831 -385.839887 -385.879601  31.088 -1886.812886 -1899.004131 -1909.673039 -1757.190235
67619    gdb_67620            CC12C3CC4N1C4(C)C23       2.67657    1.816130    1.444710   1.5766   82.06 -0.2151  0.0891  0.3042  1008.7367  0.171557 -365.975864 -365.968079 -365.967135 -366.007523  31.559 -1954.580093 -1967.471011 -1978.732915 -1818.453939
67620    gdb_67621            CC12C3CN4C1C4(C)C23       2.85341    1.702460    1.418700   1.5790   82.05 -0.2152  0.0860  0.3012  1021.4787  0.171557 -365.970914 -365.963135 -365.962191 -366.002584  31.506 -1951.473924 -1964.368606 -1975.630510 -1815.354672
67621    gdb_67622            CC12C3OC4C1C4(C)C23       2.82993    1.723620    1.412390   1.4712   77.85 -0.2193  0.0962  0.3155  1006.1423  0.159301 -385.844079 -385.836459 -385.835514 -385.875664  30.773 -1884.154758 -1896.260662 -1906.928942 -1754.719732
67622    gdb_67623            CC12C3OC4C1C4(O)C23       2.89660    1.736770    1.428200   2.6069   70.15 -0.2228  0.0724  0.2952   954.2379  0.135778 -421.763778 -421.756577 -421.755633 -421.794920  29.499 -1697.431925 -1708.023022 -1717.505938 -1580.833850
67623    gdb_67624            OC12C3CC4C1C4(O)C23       2.78111    1.758020    1.420330   2.3063   70.66 -0.2200  0.0744  0.2944   946.2864  0.136050 -421.767530 -421.760344 -421.759400 -421.798508  30.005 -1699.786339 -1710.386849 -1719.869765 -1583.085353
67624    gdb_67625            OC12C3OC4C1C4(O)C23       2.91262    1.769500    1.442390   1.0766   62.62 -0.2163  0.0667  0.2829   903.3402  0.111899 -457.681709 -457.674784 -457.673840 -457.712555  28.486 -1509.599656 -1518.586213 -1526.883137 -1405.930777
67625    gdb_67626            CC12C3C4CC1C2(C)N34       2.36260    1.932210    1.590350   1.7270   81.79 -0.2145  0.0871  0.3016   980.5763  0.171701 -365.972717 -365.964907 -365.963963 -366.004442  31.433 -1952.605323 -1965.480552 -1976.742456 -1816.520583
67626    gdb_67627            CC12C3C4CC1C2(O)C34       2.41648    1.883820    1.587430   1.1667   78.11 -0.2134  0.0795  0.2929   958.5695  0.159747 -385.847738 -385.840152 -385.839208 -385.879180  31.135 -1886.450814 -1898.578053 -1909.246961 -1756.926054
67627    gdb_67628            CC12C3C4CN1C2(C)C34       2.35224    1.970040    1.603090   1.3673   81.83 -0.2153  0.0875  0.3027   974.8537  0.171448 -365.973191 -365.965374 -365.964430 -366.004900  31.617 -1952.902762 -1965.773599 -1977.035503 -1816.807982
67628    gdb_67629              CC12C3C4N3CC1C24O       2.47180    1.918070    1.589330   1.4365   74.13 -0.2182  0.0713  0.2895   934.4647  0.148090 -401.886834 -401.879356 -401.878411 -401.918258  30.198 -1762.379734 -1773.685564 -1783.760848 -1639.221053
67629    gdb_67630            CC12C3C4OC1C2(O)C34       2.44242    1.954310    1.605360   0.4464   70.06 -0.2181  0.0725  0.2905   915.1913  0.135701 -421.762960 -421.755641 -421.754697 -421.794280  29.572 -1696.918623 -1707.435674 -1716.918590 -1580.432245
67630    gdb_67631            CC12C3CC4C(N14)C23O       2.40663    1.953190    1.615310   2.5524   74.44 -0.2182  0.0732  0.2914   932.1245  0.148129 -401.892353 -401.884888 -401.883943 -401.923739  30.212 -1765.842956 -1777.156944 -1787.232228 -1642.660430
67631    gdb_67632            CC12C3C4CC1C2(C)C34       2.36651    1.867550    1.563140   0.1760   85.53 -0.2073  0.0980  0.3053  1006.7920  0.183228 -349.927342 -349.919391 -349.918447 -349.959161  32.377 -2072.736273 -2086.412204 -2098.267104 -1930.333146
67632    gdb_67633              CC12C3C4N3CC1C24C       2.41601    1.902970    1.564250   1.8074   81.55 -0.2140  0.0852  0.2992   982.8614  0.171585 -365.967673 -365.959814 -365.958870 -365.999512  31.437 -1949.440167 -1962.284649 -1973.546553 -1813.426964
67633    gdb_67634            CC12C3C4OC1C2(C)C34       2.39024    1.937960    1.580610   1.4771   77.46 -0.2210  0.0936  0.3146   963.4212  0.159221 -385.843569 -385.835864 -385.834919 -385.875314  30.809 -1883.834729 -1895.887294 -1906.555575 -1754.500104
67634    gdb_67635            OC12C3C4CC1C2(O)C34       2.42522    1.921260    1.606370   2.4683   70.71 -0.2202  0.0706  0.2908   912.3139  0.136006 -421.765331 -421.758065 -421.757120 -421.796417  30.018 -1698.406447 -1708.956756 -1718.439044 -1581.773231
67635    gdb_67636              OC12C3C4N3CC1C24O       2.48518    1.954530    1.609240   2.0061   66.75 -0.2226  0.0627  0.2854   888.1327  0.124368 -437.803298 -437.796160 -437.795216 -437.834325  29.063 -1573.626910 -1583.368359 -1592.258279 -1463.334045
67636    gdb_67637            OC12C3C4OC1C2(O)C34       2.44624    1.996760    1.624880   1.2973   62.68 -0.2156  0.0634  0.2790   869.0689  0.111933 -457.679725 -457.672730 -457.671786 -457.710682  28.459 -1508.354678 -1517.297309 -1525.594233 -1404.755453
67637    gdb_67638            CC12C3C4CC(CN13)C24       3.24326    1.753730    1.583890   1.3334   81.35 -0.2277  0.0868  0.3145   946.8797  0.173702 -365.968478 -365.961625 -365.960681 -365.999224  28.999 -1949.945312 -1963.421068 -1974.682972 -1813.246241
67638    gdb_67639            CC12C3C4OC(CN13)C24       3.37311    1.779830    1.614540   1.9798   73.61 -0.2216  0.0670  0.2886   900.4107  0.149639 -401.891788 -401.885212 -401.884268 -401.922355  27.469 -1765.488414 -1777.360257 -1787.436169 -1641.791957
67639    gdb_67640            CC12C3CC4CC(C13)C24       3.11656    1.731090    1.543120   0.3506   85.02 -0.2299  0.0928  0.3227   977.3578  0.185550 -349.928192 -349.921226 -349.920282 -349.958997  29.807 -2073.269656 -2087.563683 -2099.418583 -1930.230234
67640    gdb_67641            CC12C3CC4CC(C14)N23       3.20794    1.773560    1.573470   1.7808   81.28 -0.2149  0.0872  0.3021   947.7398  0.173638 -365.968497 -365.961594 -365.960649 -365.999273  29.157 -1949.957235 -1963.401615 -1974.662891 -1813.276989
67641    gdb_67642            CC12C3CC4CN(C13)C24       3.16956    1.780660    1.577530   1.5575   81.27 -0.2031  0.0818  0.2848   947.0354  0.173956 -365.962457 -365.955625 -365.954681 -365.993197  28.857 -1946.167080 -1959.656014 -1970.917918 -1809.464245
67642    gdb_67643            CC12C3CC4OC(C13)C24       3.25009    1.752140    1.571750   2.0464   77.18 -0.2321  0.0778  0.3099   930.9416  0.161574 -385.853539 -385.846853 -385.845908 -385.884163  28.271 -1890.090993 -1902.782991 -1913.451271 -1760.052931
67643    gdb_67644            CC12C3CN4CC(C14)N23       3.31850    1.806100    1.612150   0.7365   77.77 -0.2050  0.0737  0.2786   916.4082  0.162001 -381.998530 -381.991768 -381.990824 -382.029226  28.228 -1820.199041 -1832.842720 -1843.511628 -1689.845969
67644    gdb_67645            CC12C3OC4CC(C13)C24       3.26033    1.766050    1.580060   1.5327   77.59 -0.2202  0.0887  0.3089   931.1972  0.161352 -385.847374 -385.840625 -385.839680 -385.878062  28.431 -1886.222401 -1898.874864 -1909.543145 -1756.224499
67645    gdb_67646            CC12C3OC4CN(C13)C24       3.31494    1.815050    1.611450   0.9851   73.91 -0.2018  0.0710  0.2728   902.3714  0.149635 -401.879225 -401.872594 -401.871650 -401.909867  27.523 -1757.605018 -1769.442348 -1779.518260 -1633.955625
67646    gdb_67647            OC12C3CC4CC(C13)C24       3.16069    1.757760    1.557450   1.3319   77.26 -0.2335  0.0787  0.3122   925.8710  0.161910 -385.848734 -385.842068 -385.841124 -385.879241  28.681 -1887.075813 -1899.780360 -1910.449268 -1756.964332
67647    gdb_67648            OC12C3CC4CN(C13)C24       3.21357    1.809630    1.593370   2.7896   73.55 -0.2038  0.0725  0.2763   895.7555  0.150307 -401.881876 -401.875365 -401.874421 -401.912277  27.728 -1759.268545 -1771.181176 -1781.257088 -1635.467922
67648    gdb_67649            OC12C3CC4OC(C13)C24       3.29808    1.779860    1.587700   2.1722   69.55 -0.2360  0.0726  0.3086   879.3970  0.137861 -421.773322 -421.766931 -421.765987 -421.803655  27.159 -1703.420871 -1714.520250 -1724.003166 -1586.315142
67649    gdb_67650            OC12C3OC4CC(C13)C24       3.30680    1.794110    1.595780   0.5643   69.80 -0.2181  0.0737  0.2917   879.6123  0.137654 -421.767030 -421.760580 -421.759636 -421.797417  27.317 -1699.472585 -1710.534941 -1720.017857 -1582.400740
67650    gdb_67651            OC12C3OC4CN(C13)C24       3.36010    1.845940    1.629120   1.5815   66.16 -0.2023  0.0656  0.2679   850.8955  0.125948 -437.797696 -437.791384 -437.790440 -437.827998  26.397 -1570.111604 -1580.371376 -1589.261296 -1459.363796
67651    gdb_67652            CC12C3C4C(CC14)CN23       2.93065    1.881340    1.640400   1.2677   81.27 -0.2278  0.0844  0.3122   931.2717  0.173652 -365.968546 -365.961724 -365.960780 -365.999241  28.991 -1949.987983 -1963.483191 -1974.745095 -1813.256909
67652    gdb_67653            CC12C3C4C(CN13)OC24       3.02547    1.917200    1.689590   1.6135   73.74 -0.2216  0.0670  0.2886   885.0243  0.149598 -401.892121 -401.885547 -401.884603 -401.922679  27.475 -1765.697374 -1777.570472 -1787.646384 -1641.995270
67653    gdb_67654              CC12C3CC4CC1C4C23       2.88301    1.832620    1.590720   0.1953   84.95 -0.2315  0.0933  0.3248   963.0171  0.185528 -349.928374 -349.921450 -349.920506 -349.959112  29.788 -2073.383862 -2087.704245 -2099.559145 -1930.302398
67654    gdb_67655              CC12C3CC4CC1C4N23       2.98732    1.871850    1.595300   1.6425   80.82 -0.2194  0.0826  0.3020   938.5000  0.173926 -365.975384 -365.968534 -365.967590 -366.006117  28.976 -1954.278889 -1967.756527 -1979.018431 -1817.571661
67655    gdb_67656              CC12C3CC4CC1N4C23       2.97391    1.860440    1.605500   1.6605   81.10 -0.2158  0.0843  0.3001   939.0709  0.173992 -365.967620 -365.960800 -365.959856 -365.998332  28.871 -1949.406909 -1962.903373 -1974.165277 -1812.686503
67656    gdb_67657              CC12C3CC4OC1C4C23       2.97709    1.866270    1.638440   1.7897   77.32 -0.2316  0.0778  0.3094   916.2517  0.161541 -385.853935 -385.847245 -385.846301 -385.884564  28.268 -1890.339487 -1903.028974 -1913.697882 -1760.304562
67657    gdb_67658              CC12C3CC4OC1C4N23       3.09003    1.902230    1.639680   0.4107   73.38 -0.2339  0.0611  0.2950   892.9285  0.149811 -401.898659 -401.892045 -401.891100 -401.929276  27.484 -1769.800028 -1781.648026 -1791.723310 -1646.134947
67658    gdb_67659              CC12C3OC4CC1C4C23       2.97070    1.877780    1.646500   1.4712   77.47 -0.2218  0.0859  0.3077   914.0446  0.161259 -385.847907 -385.841189 -385.840245 -385.878540  28.449 -1886.556863 -1899.228780 -1909.897688 -1756.524448
67659    gdb_67660              CC12C3OC4CN1C4C23       3.02014    1.954970    1.703080   0.6406   73.85 -0.2036  0.0732  0.2768   878.3957  0.149516 -401.882292 -401.875705 -401.874761 -401.912835  27.595 -1759.529588 -1771.394529 -1781.470441 -1635.818072
67660    gdb_67661              OC12C3CC4CC1C4C23       2.93040    1.856750    1.609820   1.2217   77.25 -0.2377  0.0803  0.3180   912.5324  0.161808 -385.851119 -385.844478 -385.843534 -385.881582  28.703 -1888.572422 -1901.292657 -1911.961565 -1758.433330
67661    gdb_67662              OC12C3CC4CC1N4C23       3.01806    1.888560    1.625460   2.5847   73.50 -0.2165  0.0740  0.2904   888.4175  0.150311 -401.889680 -401.883166 -401.882222 -401.920086  27.741 -1764.165625 -1776.076373 -1786.152285 -1640.368139
67662    gdb_67663              OC12C3CC4OC1C4C23       3.02853    1.891050    1.659070   1.3112   69.61 -0.2290  0.0728  0.3018   865.9265  0.137867 -421.776093 -421.769730 -421.768785 -421.806379  27.127 -1705.159699 -1716.276648 -1725.758937 -1588.024476
67663    gdb_67664              OC12C3CN4CC1C4C23       3.05911    1.880400    1.637630   1.4197   73.67 -0.2128  0.0732  0.2860   882.5863  0.150131 -401.881736 -401.875234 -401.874289 -401.912112  27.821 -1759.180693 -1771.098972 -1781.174256 -1635.364383
67664    gdb_67665              OC12C3OC4CC1C4C23       3.02361    1.902610    1.665430   0.7442   69.78 -0.2213  0.0744  0.2958   864.0891  0.137555 -421.770103 -421.763682 -421.762738 -421.800443  27.332 -1701.400920 -1712.481474 -1721.964390 -1584.299583
67665    gdb_67666              CC12C3C=CC1=CCN23       2.32145    2.169610    1.709530   1.2726   82.29 -0.1994 -0.0275  0.1719   906.0669  0.148094 -364.727959 -364.720670 -364.719725 -364.759081  29.702 -1799.360095 -1810.785151 -1820.860436 -1676.267929
67666    gdb_67667              CC12C3CC=C1C=CC23       2.23239    2.161820    1.656230   0.5108   86.36 -0.1895 -0.0146  0.1749   937.4703  0.160417 -348.697649 -348.690343 -348.689399 -348.728764  30.154 -1928.944468 -1941.248037 -1951.916945 -1799.470536
67667    gdb_67668              OC12C3CC=C1C=CC23       2.29613    2.175900    1.670150   1.2975   79.33 -0.1960 -0.0232  0.1729   891.7821  0.136798 -384.620734 -384.613747 -384.612803 -384.651518  29.012 -1744.346381 -1755.072392 -1764.555308 -1627.779681
67668    gdb_67669             CC12C3C(CCN13)C2=O       2.53692    1.908480    1.385400   2.3558   75.71 -0.2268 -0.0067  0.2201   980.1084  0.148651 -401.942620 -401.934994 -401.934050 -401.974579  29.614 -1797.385951 -1808.598910 -1818.674822 -1674.562987
67669    gdb_67670             CC12C3CCC(C13)C2=O       2.52594    1.834810    1.349070   3.3719   79.07 -0.2288  0.0068  0.2355  1013.5549  0.160591 -385.906090 -385.898321 -385.897377 -385.938172  30.438 -1923.067219 -1935.079624 -1945.748532 -1793.944065
67670    gdb_67671             CC12C3CCC(N13)C2=O       2.58824    1.861600    1.360060   2.7661   75.63 -0.2376 -0.0126  0.2251   990.5071  0.148835 -401.950599 -401.942906 -401.941962 -401.982717  29.618 -1802.392846 -1813.563761 -1823.639673 -1679.669656
67671    gdb_67672             CC12C3CCN(C13)C2=O       2.56881    1.918870    1.415850   3.9205   75.26 -0.2372  0.0047  0.2419   970.4104  0.149223 -401.950647 -401.943115 -401.942171 -401.982479  29.348 -1802.422966 -1813.694910 -1823.770822 -1679.520308
67672    gdb_67673             CC12C3COC(C13)C2=O       2.62593    1.861450    1.363370   3.9493   71.97 -0.2253 -0.0045  0.2208   968.1254  0.136405 -421.820724 -421.813185 -421.812241 -421.852663  28.956 -1733.166053 -1743.545052 -1753.027968 -1617.068103
67673    gdb_67674             CC12C3OCC(C13)C2=O       2.59465    1.881390    1.371960   3.1375   72.14 -0.2391 -0.0005  0.2386   966.6127  0.136288 -421.821799 -421.814269 -421.813325 -421.853738  28.986 -1733.840625 -1744.225271 -1753.708187 -1617.742675
67674    gdb_67675             OC12C3CCC(C13)C2=O       2.61344    1.855490    1.357580   2.7108   72.06 -0.2375  0.0040  0.2415   963.3833  0.137178 -421.829656 -421.822349 -421.821405 -421.861225  29.078 -1738.770963 -1749.295544 -1758.778460 -1622.440835
67675    gdb_67676             OC12C3CCN(C13)C2=N       2.56352    1.966250    1.417890   2.0899   73.17 -0.2388  0.0147  0.2535   939.9648  0.137806 -417.971964 -417.964706 -417.963762 -418.003407  29.015 -1667.195404 -1677.750106 -1687.233022 -1550.426019
67676    gdb_67677             OC12C3CCN(C13)C2=O       2.57193    1.958650    1.427070   3.9108   68.05 -0.2377 -0.0022  0.2355   922.7529  0.125542 -437.870617 -437.863430 -437.862486 -437.902048  28.166 -1615.870188 -1625.580890 -1634.470810 -1505.830837
67677    gdb_67678             OC12C3COC(C13)C2=O       2.71835    1.886620    1.378580   2.9700   65.17 -0.2322 -0.0062  0.2260   916.1329  0.113012 -457.744500 -457.737459 -457.736515 -457.775856  27.549 -1549.001574 -1557.915339 -1566.212263 -1445.652724
67678    gdb_67679             OC12C3OCC(C13)C2=O       2.58617    1.923280    1.384760   2.7642   64.77 -0.2369 -0.0073  0.2296   919.4847  0.112508 -457.741334 -457.734113 -457.733169 -457.772900  27.880 -1547.014880 -1555.815694 -1564.112618 -1443.797808
67679    gdb_67680               CC12C3CC=C1COC23       2.18002    2.137950    1.641410   1.1551   80.68 -0.2193 -0.0196  0.1997   942.6567  0.160744 -385.838178 -385.830863 -385.829919 -385.869426  29.777 -1880.451828 -1892.749122 -1903.418030 -1750.805331
67680    gdb_67681               CC12C3CCC1=CCC23       2.13415    2.070770    1.612700   0.4877   87.99 -0.2196  0.0005  0.2201   988.5026  0.184831 -349.928051 -349.920514 -349.919569 -349.959415  31.259 -2073.181177 -2087.116897 -2098.971169 -1930.492533
67681    gdb_67682               CC12C3COC1=NCC23       2.21877    2.194160    1.662990   3.3478   75.39 -0.2447 -0.0237  0.2210   915.8951  0.149165 -401.894724 -401.887558 -401.886614 -401.925900  28.827 -1767.330780 -1778.832393 -1788.908305 -1644.016477
67682    gdb_67683               OC12C3CC=C1COC23       2.23961    2.144860    1.657270   0.5713   73.46 -0.2239 -0.0254  0.1985   896.6419  0.136930 -421.758908 -421.751846 -421.750902 -421.789901  28.755 -1694.375956 -1705.054277 -1714.537193 -1577.684383
67683    gdb_67684               OC12C3CCC1=CCC23       2.18278    2.090680    1.635450   1.1403   80.72 -0.2274 -0.0061  0.2213   940.5187  0.161289 -385.850587 -385.843395 -385.842451 -385.881576  30.084 -1888.238587 -1900.613064 -1911.281972 -1758.429565
67684    gdb_67685               OC12C3CNC1=NCC23       2.23188    2.202290    1.668940   2.7716   71.91 -0.2324 -0.0276  0.2048   888.4302  0.138596 -417.936872 -417.930024 -417.929080 -417.967616  28.285 -1645.174858 -1655.986838 -1665.469754 -1527.966845
67685    gdb_67686               OC12C3COC1=NCC23       2.28127    2.202260    1.680060   2.9615   68.16 -0.2431 -0.0307  0.2124   870.0605  0.125554 -437.814015 -437.807197 -437.806253 -437.844799  27.670 -1580.351924 -1590.294176 -1599.184096 -1469.906575
67686    gdb_67687             CC12C3CCC1C(=O)C23       2.22140    1.848770    1.430530   3.7338   79.28 -0.2288  0.0051  0.2340  1012.8417  0.160625 -385.905518 -385.897840 -385.896896 -385.937466  30.414 -1922.708284 -1934.777792 -1945.446700 -1793.501043
67687    gdb_67688             CC12C3CCC1C(=O)N23       2.28055    1.925070    1.485580   4.5221   75.04 -0.2342  0.0013  0.2355   973.5422  0.148841 -401.953545 -401.945969 -401.945025 -401.985396  29.668 -1804.241487 -1815.485821 -1825.561733 -1681.350752
67688    gdb_67689             CC12C3CCN1C(=O)C23       2.44662    1.856940    1.512890   4.1650   75.38 -0.2386  0.0043  0.2429   962.3545  0.149278 -401.952344 -401.944912 -401.943968 -401.984005  29.331 -1803.487849 -1814.822544 -1824.898456 -1680.477887
67689    gdb_67690             CC12C3COC1C(=N)N23       2.37791    1.933790    1.499820   3.2857   73.36 -0.2358  0.0048  0.2406   949.8019  0.137077 -417.965054 -417.957643 -417.956699 -417.996743  28.894 -1662.859317 -1673.318009 -1682.800925 -1546.244299
67690    gdb_67691             CC12C3COC1C(=O)C23       2.29893    1.883690    1.452000   4.2202   72.37 -0.2248 -0.0061  0.2187   968.1530  0.136545 -421.819972 -421.812514 -421.811570 -421.851800  28.893 -1732.694166 -1743.123993 -1752.606909 -1616.526562
67691    gdb_67692             CC12C3COC1C(=O)N23       2.33816    1.969710    1.502190   4.1883   68.24 -0.2381 -0.0128  0.2253   931.5768  0.124677 -437.864937 -437.857587 -437.856643 -437.896662  28.161 -1612.305937 -1621.914355 -1630.804275 -1502.451074
67692    gdb_67693               CC12C3N1CCC2C3=O       2.35464    1.838460    1.465600   2.8844   75.81 -0.2272 -0.0079  0.2193   980.9339  0.148760 -401.941865 -401.934340 -401.933396 -401.973677  29.564 -1796.912182 -1808.188519 -1818.264431 -1673.996974
67693    gdb_67694             CC12C3OCC1C(=O)C23       2.30552    1.882240    1.448740   3.6849   72.29 -0.2391 -0.0018  0.2374   966.9905  0.136340 -421.821209 -421.813766 -421.812822 -421.852999  28.967 -1733.470395 -1743.909634 -1753.392550 -1617.278946
67694    gdb_67695             OC12C3CCC1C(=O)C23       2.29435    1.846230    1.446050   2.4740   71.92 -0.2326  0.0006  0.2332   963.1772  0.136982 -421.824842 -421.817514 -421.816570 -421.856427  29.241 -1735.750135 -1746.261538 -1755.744454 -1619.430047
67695    gdb_67696             OC12C3COC1C(=O)C23       2.35472    1.900830    1.466890   4.3045   64.75 -0.2281 -0.0130  0.2151   918.7257  0.112677 -457.736813 -457.729629 -457.728684 -457.768371  27.825 -1544.177912 -1553.001944 -1561.298240 -1440.955819
67696    gdb_67697             OC12C3OCC1C(=O)C23       2.36410    1.897360    1.463320   3.9083   64.74 -0.2425 -0.0090  0.2335   917.8718  0.112474 -457.737939 -457.730755 -457.729811 -457.769479  27.923 -1544.884487 -1553.708519 -1562.005443 -1441.651099
67697    gdb_67698               CC12C3CCC1C=CC23       2.24688    1.966700    1.695210   0.3271   85.56 -0.2181  0.0205  0.2387   971.0094  0.185522 -349.969389 -349.962058 -349.961113 -350.000518  30.863 -2099.121144 -2113.186131 -2125.040403 -1956.285035
67698    gdb_67699               CC12C3COC1C=CC23       2.34519    2.009570    1.723280   1.5923   78.09 -0.2269  0.0065  0.2334   924.3453  0.161643 -385.887975 -385.880875 -385.879931 -385.918989  29.288 -1911.699893 -1924.132102 -1934.801010 -1781.906559
67699    gdb_67700               CC12C3OCC1C=CC23       2.32607    2.021760    1.731170   1.4744   78.58 -0.2128  0.0163  0.2291   923.8089  0.161286 -385.885732 -385.878605 -385.877661 -385.916774  29.358 -1910.292391 -1922.707656 -1933.376564 -1780.516627
67700    gdb_67701               OC12C3CCC1C=CC23       2.26203    2.013490    1.714990   1.0052   78.28 -0.2203  0.0163  0.2366   923.1439  0.161983 -385.891831 -385.884859 -385.883915 -385.922590  29.671 -1914.119568 -1926.632098 -1937.301006 -1784.166219
67701    gdb_67702               OC12C3COC1C=CC23       2.36662    2.054020    1.740510   2.1930   70.73 -0.2257  0.0007  0.2264   877.2992  0.138045 -421.808053 -421.801304 -421.800360 -421.838700  28.113 -1725.214886 -1736.089617 -1745.572533 -1608.306195
67702    gdb_67703               OC12C3OCC1C=CC23       2.34386    2.066910    1.747750   1.2229   71.42 -0.2181  0.0123  0.2304   877.1039  0.137584 -421.806308 -421.799505 -421.798560 -421.837005  28.257 -1724.119883 -1734.960729 -1744.443017 -1607.242567
67703    gdb_67704                CC12C3CCC1CCC23       2.08942    1.877380    1.631150   0.1918   87.36 -0.2474  0.0786  0.3260  1034.2369  0.209477 -351.179524 -351.171736 -351.170792 -351.211313  32.292 -2230.640128 -2246.195448 -2259.236340 -2074.847213
67704    gdb_67705                CC12C3CCC1COC23       2.18923    1.918330    1.674740   1.6032   80.40 -0.2275  0.0842  0.3117   982.0514  0.185359 -387.098884 -387.091347 -387.090402 -387.130436  30.780 -2043.704569 -2057.639662 -2069.493934 -1900.877873
67705    gdb_67706                CC12C3CCC1OCC23       2.17978    1.920400    1.662810   1.6358   80.54 -0.2370  0.0814  0.3183   985.2726  0.185299 -387.102650 -387.095012 -387.094068 -387.134461  30.823 -2046.067768 -2059.939482 -2071.794382 -1903.403597
67706    gdb_67707                CC12C3COC1CCN23       2.26432    1.953120    1.710420   0.4384   77.18 -0.2293  0.0886  0.3179   951.6128  0.173314 -403.141284 -403.133788 -403.132844 -403.172945  30.078 -1921.706779 -1934.778419 -1946.040323 -1785.325856
67707    gdb_67708                CC12C3COC1COC23       2.27354    1.964220    1.705360   1.8867   73.48 -0.2352  0.0891  0.3243   935.0336  0.161243 -423.019970 -423.012624 -423.011680 -423.051459  29.270 -1857.852091 -1870.129305 -1880.798213 -1728.100800
67708    gdb_67709                CC12C3COC1OCC23       2.25194    1.978520    1.700170   2.7998   73.16 -0.2496  0.0810  0.3306   937.1164  0.161663 -423.030803 -423.023463 -423.022519 -423.062435  29.065 -1864.649896 -1876.930875 -1887.599783 -1734.988339
67709    gdb_67710                CC12C3OCC1COC23       2.23956    1.982950    1.696480   2.6769   73.46 -0.2199  0.0868  0.3067   937.5018  0.161048 -423.012306 -423.004930 -423.003986 -423.043872  29.292 -1853.042862 -1865.301250 -1875.970158 -1723.339889
67710    gdb_67711                OC12C3CCC1CCC23       2.10691    1.914780    1.647350   1.2913   79.95 -0.2399  0.0770  0.3169   986.2934  0.185892 -387.101260 -387.093810 -387.092865 -387.132697  31.156 -2045.195531 -2059.185216 -2071.039489 -1902.296671
67711    gdb_67712                OC12C3CCC1COC23       2.20172    1.959550    1.690520   1.2198   73.09 -0.2277  0.0735  0.3012   934.7618  0.161691 -423.019513 -423.012300 -423.011356 -423.050736  29.663 -1857.565319 -1869.925992 -1880.594900 -1727.647111
67712    gdb_67713                OC12C3CCC1OCC23       2.19588    1.960870    1.680890   0.9086   73.18 -0.2358  0.0776  0.3134   937.2741  0.161771 -423.023507 -423.016254 -423.015310 -423.054892  29.611 -1860.071590 -1872.407162 -1883.076070 -1730.255039
67713    gdb_67714                OC12C3COC1COC23       2.28878    2.006640    1.719610   1.7174   66.21 -0.2390  0.0645  0.3035   888.2882  0.137499 -458.939073 -458.932038 -458.931094 -458.970244  28.170 -1670.755263 -1681.449899 -1690.932815 -1553.919362
67714    gdb_67715                OC12C3COC1OCC23       2.27414    2.020400    1.716820   2.5384   65.85 -0.2536  0.0684  0.3220   889.6109  0.137970 -458.950300 -458.943318 -458.942374 -458.981536  27.913 -1677.800306 -1688.528200 -1698.011116 -1561.005194
67715    gdb_67716                OC12C3OCC1COC23       2.25108    2.026980    1.712340   2.6237   66.32 -0.2221  0.0658  0.2879   890.7099  0.137418 -458.932327 -458.925319 -458.924375 -458.963476  28.149 -1666.522087 -1677.233666 -1686.716582 -1549.672381
67716    gdb_67717             CC12C=C3CC4C1C2C34       3.64189    1.767910    1.552110   1.3681   84.72 -0.1922 -0.0154  0.1767   924.1511  0.160473 -348.657952 -348.651240 -348.650296 -348.688388  29.015 -1904.034243 -1916.710553 -1927.379461 -1774.134233
67717    gdb_67718             CC12C=C3CC4C1N2C34       3.77404    1.795040    1.568210   1.9091   80.77 -0.2051 -0.0292  0.1759   900.4995  0.148857 -364.702998 -364.696400 -364.695455 -364.733406  28.056 -1783.696843 -1795.555508 -1805.630792 -1660.156636
67718    gdb_67719             CC12C=C3CC4C3C1N24       3.66859    1.820100    1.598280   0.5345   81.54 -0.2081 -0.0307  0.1775   893.8745  0.148409 -364.699522 -364.692801 -364.691856 -364.730027  28.459 -1781.515621 -1793.297103 -1803.372387 -1658.036283
67719    gdb_67720             CC12C=C3CN4C1C2C34       2.50010    1.782560    1.148500   2.6743   89.07 -0.2134 -0.0274  0.1860  1086.1082  0.148181 -364.807169 -364.799340 -364.798396 -364.839290  30.428 -1849.065083 -1860.151284 -1870.227196 -1726.599799
67720    gdb_67721             CC12N=C3NC4C1C2C34       3.75091    1.844730    1.600620   3.5298   76.43 -0.2099 -0.0442  0.1657   871.6854  0.136573 -380.743135 -380.736623 -380.735678 -380.773452  27.779 -1660.279000 -1671.302451 -1680.784739 -1543.059064
67721    gdb_67722             CC12N=C3OC4C1C2C34       3.77633    1.866090    1.610550   3.6418   71.65 -0.2087 -0.0537  0.1550   851.1121  0.123638 -400.620403 -400.613910 -400.612966 -400.650718  27.361 -1595.534504 -1605.681324 -1614.571244 -1485.050877
67722    gdb_67723             OC12C=C3CC4C1C2C34       3.69133    1.801590    1.579440   1.0115   77.22 -0.1993 -0.0207  0.1786   870.3473  0.136786 -384.580270 -384.573882 -384.572938 -384.610393  27.830 -1718.954856 -1730.056746 -1739.539662 -1601.973374
67723    gdb_67724             OC12C=C3CN4C1C2C34       2.53061    1.823190    1.163350   3.2174   81.23 -0.2015 -0.0249  0.1766  1027.5254  0.125065 -400.733842 -400.726426 -400.725482 -400.765497  29.106 -1666.718497 -1676.286127 -1685.176047 -1557.075732
67724    gdb_67725             CC12C=CC(C=C1)C2=O       2.34679    1.947500    1.737370   2.3613   77.10 -0.2453 -0.0044  0.2409   907.3266  0.136318 -384.709605 -384.702208 -384.701264 -384.741007  29.747 -1800.113733 -1810.582466 -1820.065382 -1683.934834
67725    gdb_67726             OC12C=CC(C=C1)C2=O       2.35563    1.990390    1.765280   3.7343   69.97 -0.2515 -0.0077  0.2437   862.4656  0.112108 -420.629163 -420.621769 -420.620824 -420.661415  28.815 -1613.302421 -1621.995303 -1630.291600 -1510.771843
67726    gdb_67727             CC12C=CC3(C)C1CC23       2.92074    1.814040    1.309060   0.0441   86.92 -0.2155  0.0097  0.2252  1038.7160  0.182418 -349.908790 -349.900821 -349.899877 -349.940385  33.217 -2061.094726 -2074.759362 -2086.614262 -1918.551037
67727    gdb_67728             CC12C=CC3(C)C1CN23       3.00576    1.864190    1.349240   1.5355   83.18 -0.2091 -0.0027  0.2064  1003.6135  0.170768 -365.939796 -365.931901 -365.930957 -365.971405  32.501 -1931.947099 -1944.768990 -1956.030894 -1795.789568
67728    gdb_67729             CC12C=CC3(C)C1OC23       2.96049    1.854550    1.319670   1.6644   79.43 -0.2290 -0.0046  0.2245  1000.8544  0.158005 -385.824019 -385.816240 -385.815296 -385.855443  32.012 -1871.566928 -1883.573058 -1894.241966 -1742.030872
67729    gdb_67730             CC12C=CC3(O)C1CC23       2.94952    1.859160    1.332820   1.3319   79.26 -0.2215  0.0046  0.2260   984.1102  0.158957 -385.835501 -385.827851 -385.826907 -385.866775  31.966 -1878.771986 -1890.859065 -1901.527973 -1749.141804
67730    gdb_67731             CC12C=CC3(O)C1NC23       2.97542    1.880690    1.337950   2.0991   75.60 -0.2255 -0.0037  0.2217   963.8023  0.147705 -401.870532 -401.863031 -401.862087 -401.901686  31.144 -1752.150083 -1763.441480 -1773.517392 -1628.821974
67731    gdb_67732             CC12C=CC3(O)C1OC23       2.99669    1.884680    1.336500   2.7305   71.90 -0.2281 -0.0101  0.2180   950.9596  0.134188 -421.744939 -421.737352 -421.736408 -421.776242  30.939 -1685.610283 -1695.959162 -1705.442078 -1569.113237
67732    gdb_67733             OC12C=CC3(O)C1CC23       2.98183    1.902450    1.355970   1.2755   71.76 -0.2270 -0.0008  0.2262   930.8608  0.135437 -421.760862 -421.753532 -421.752587 -421.791816  30.727 -1695.602109 -1706.112257 -1715.594546 -1578.886063
67733    gdb_67734             OC12C=CC3(O)C1NC23       3.01267    1.926770    1.360120   2.2187   67.91 -0.2314 -0.0086  0.2227   910.2297  0.124463 -437.798017 -437.791008 -437.790064 -437.828735  29.521 -1570.313035 -1580.135433 -1589.025353 -1459.826270
67734    gdb_67735             OC12C=CC3(O)C1OC23       3.03387    1.914270    1.353050   3.1719   64.50 -0.2265 -0.0156  0.2109   901.9321  0.110322 -457.664833 -457.657435 -457.656491 -457.696020  29.880 -1499.009814 -1507.699559 -1515.996483 -1395.554916
67735    gdb_67736             CC12C=CC3(C)CC1C23       3.21611    1.517700    1.337730   0.3432   87.11 -0.2163  0.0218  0.2382  1070.8616  0.182702 -349.938423 -349.930385 -349.929441 -349.970082  33.298 -2079.689700 -2093.311038 -2105.165938 -1937.186171
67736    gdb_67737             CC12C=CC3(C)CC1N23       3.19030    1.578520    1.397500   1.4675   83.19 -0.2100  0.0081  0.2181  1031.8472  0.171080 -365.987762 -365.979816 -365.978872 -366.019400  32.479 -1962.046195 -1974.836084 -1986.097988 -1825.906863
67737    gdb_67738             CC12C=CC3(C)CN1C23       3.31566    1.539710    1.347290   1.4630   83.61 -0.2213  0.0072  0.2285  1046.5648  0.170902 -365.978087 -365.970105 -365.969161 -366.009769  32.564 -1955.975046 -1968.742344 -1980.004248 -1819.863324
67738    gdb_67739             CC12C=CC3(C)OC1C23       3.42429    1.552450    1.355310   1.4826   79.93 -0.2189  0.0065  0.2254  1024.3610  0.158228 -385.858174 -385.850289 -385.849345 -385.889759  32.148 -1892.999498 -1904.939111 -1915.608019 -1763.564471
67739    gdb_67740             CC12C=CC3(O)CC1C23       3.25427    1.541010    1.355370   1.1292   79.55 -0.2238  0.0167  0.2405  1018.3130  0.158878 -385.862531 -385.854665 -385.853720 -385.894118  32.267 -1895.733554 -1907.685091 -1918.353371 -1766.299783
67740    gdb_67741             CC12C=CC3(O)CN1C23       3.40034    1.557610    1.351650   2.2489   76.26 -0.2251 -0.0026  0.2225   996.2320  0.147377 -401.903117 -401.895486 -401.894542 -401.934463  31.307 -1772.597463 -1783.807284 -1793.883196 -1649.389836
67741    gdb_67742             CC12CC3C1C3(O)C=C2       3.25347    1.538850    1.352820   1.3216   79.35 -0.2199  0.0178  0.2377  1017.4583  0.159014 -385.859696 -385.851966 -385.851021 -385.891050  32.176 -1893.954566 -1905.991444 -1916.659725 -1764.374585
67742    gdb_67743             CC12OC3C1C3(O)C=C2       3.45877    1.573820    1.371050   0.3709   72.20 -0.2169  0.0017  0.2186   971.1320  0.134541 -421.778401 -421.770841 -421.769897 -421.809655  31.009 -1706.607989 -1716.973811 -1726.456727 -1590.080196
67743    gdb_67744             OC12C=CC3(O)CC1C23       3.29391    1.562800    1.370810   2.4774   71.94 -0.2281  0.0124  0.2405   965.3499  0.135105 -421.783650 -421.776064 -421.775120 -421.814987  31.171 -1709.901784 -1720.251290 -1729.734206 -1593.426074
67744    gdb_67745           CC12C=CC34CC(C13)C24       3.09243    2.001260    1.443670   0.0816   83.76 -0.2157  0.0055  0.2212   941.0490  0.159875 -348.651308 -348.644465 -348.643521 -348.681867  29.423 -1899.865074 -1912.459179 -1923.128087 -1770.042247
67745    gdb_67746           CC12C=CC34CC(C13)N24       3.12240    2.090370    1.493490   1.5552   79.84 -0.2168 -0.0062  0.2107   906.3061  0.148067 -364.692310 -364.685542 -364.684598 -364.722835  28.753 -1776.990026 -1788.742015 -1798.817927 -1653.523238
67746    gdb_67747           CC12C=CC34CN(C13)C24       3.08175    2.059750    1.459540   1.6659   79.80 -0.2238 -0.0032  0.2206   917.1661  0.147983 -364.678396 -364.671614 -364.670669 -364.708945  28.773 -1768.258866 -1780.002070 -1790.077354 -1644.807138
67747    gdb_67748           CC12C=CC34OC(C13)C24       3.19892    2.000780    1.460610   2.1356   75.35 -0.2245 -0.0079  0.2166   899.5410  0.135218 -384.553648 -384.546958 -384.546014 -384.584122  28.449 -1702.249312 -1713.161693 -1722.644609 -1585.488085
67748    gdb_67749           OC12C=CC34CC(C13)C24       3.15525    2.031820    1.466870   1.3410   76.19 -0.2227 -0.0003  0.2224   890.1495  0.136372 -384.577244 -384.570686 -384.569742 -384.607554  28.207 -1717.056014 -1728.051227 -1737.534143 -1600.191876
67749    gdb_67750           OC12C=CC34CN(C13)C24       3.15870    2.082160    1.481710   2.7839   72.34 -0.2286 -0.0093  0.2193   867.6349  0.124333 -400.602569 -400.596045 -400.595100 -400.632910  27.601 -1584.343508 -1594.470876 -1603.360169 -1473.876196
67750    gdb_67751           OC12C=CC34OC(C13)C24       3.26064    2.035510    1.485050   2.2398   67.95 -0.2293 -0.0138  0.2155   848.2133  0.111596 -420.478398 -420.471998 -420.471054 -420.508605  27.254 -1518.696027 -1528.012653 -1536.309577 -1414.882193
67751    gdb_67752              CC12C=CC3=CCC1C23       2.84912    1.961620    1.384450   0.6614   86.74 -0.1887 -0.0148  0.1739   971.7818  0.160264 -348.694468 -348.687213 -348.686269 -348.725500  30.152 -1926.948362 -1939.283934 -1949.952842 -1797.422347
67752    gdb_67753              CC12C=CC3=CCN1C23       2.87693    2.031170    1.428180   1.3360   82.89 -0.1986 -0.0281  0.1705   937.7363  0.147921 -364.725566 -364.718297 -364.717353 -364.756654  29.689 -1797.858466 -1809.296072 -1819.371984 -1674.744965
67753    gdb_67754              OC12C=CC3=CCC1C23       2.87453    2.000870    1.396550   1.7588   79.06 -0.1930 -0.0174  0.1756   922.8486  0.136565 -384.617929 -384.610984 -384.610040 -384.648647  29.039 -1742.586218 -1753.338585 -1762.821501 -1625.978103
67754    gdb_67755            CC12C=CC3C(C13)C2=O       2.52630    1.968910    1.554830   3.1585   76.02 -0.2166 -0.0132  0.2034   920.1127  0.136269 -384.686935 -384.679651 -384.678707 -384.718301  29.240 -1785.888104 -1796.427745 -1805.910661 -1669.686615
67755    gdb_67756            CC12C=CC3C(N13)C2=O       2.55180    2.000160    1.590370   2.5839   72.63 -0.2227 -0.0334  0.1893   895.5387  0.124559 -400.729520 -400.722342 -400.721398 -400.760821  28.379 -1664.006403 -1673.723380 -1682.613300 -1554.141500
67756    gdb_67757              CC12C=CC3C1N3C2=O       2.50213    2.043430    1.607650   4.0292   72.09 -0.2366 -0.0293  0.2073   891.4146  0.124473 -400.730448 -400.723261 -400.722317 -400.761751  28.462 -1664.588732 -1674.300061 -1683.189981 -1554.725084
67757    gdb_67758            CC12N=CN3C(C13)C2=O       2.56295    2.086240    1.607110   2.6349   68.23 -0.2340 -0.0383  0.1958   867.4818  0.112736 -416.779613 -416.772604 -416.771660 -416.810814  27.342 -1546.836040 -1555.769886 -1564.066810 -1443.285760
67758    gdb_67759            OC12C=CC3C(C13)C2=O       2.70665    1.997450    1.544530   2.8740   68.64 -0.2271 -0.0159  0.2112   871.8986  0.112995 -420.612157 -420.605403 -420.604459 -420.642924  27.669 -1602.631003 -1611.725491 -1620.022415 -1499.168574
67759    gdb_67760              OC12C=CC3C1N3C2=N       2.63084    2.055690    1.600310   1.8277   70.08 -0.2471 -0.0227  0.2243   862.6058  0.113353 -416.757460 -416.750595 -416.749650 -416.788316  27.907 -1532.934834 -1541.959040 -1550.255337 -1429.168063
67760    gdb_67761              OC12C=CC3C1N3C2=O       2.64415    2.072140    1.595030   2.8913   64.83 -0.2454 -0.0327  0.2127   845.6537  0.100933 -436.653827 -436.647027 -436.646083 -436.684736  27.121 -1480.175132 -1488.351574 -1496.055502 -1383.179183
67761    gdb_67762            CC12C=CC3C(C=C1)C23       2.57191    2.046600    1.674960   0.1530   84.23 -0.2199  0.0131  0.2330   914.9381  0.161132 -348.756465 -348.749497 -348.748553 -348.787106  29.828 -1965.852038 -1978.367705 -1989.036613 -1836.080666
67762    gdb_67763            CC12C=CC3C(C=C1)N23       2.59162    2.132710    1.721850   1.5410   80.51 -0.2083  0.0022  0.2105   884.7642  0.149320 -364.800654 -364.793823 -364.792879 -364.831226  28.893 -1844.976861 -1856.689317 -1866.765229 -1721.539566
67763    gdb_67764              CC12C=CC3C1N3C=N2       2.72509    2.107580    1.744540   1.9114   75.88 -0.2398 -0.0113  0.2285   859.9304  0.137695 -380.855866 -380.849043 -380.848099 -380.886474  28.135 -1731.018717 -1741.847012 -1751.329928 -1613.981386
67764    gdb_67765            OC12C=CC3C(C=C1)C23       2.58587    2.096460    1.705180   1.3131   76.94 -0.2299  0.0075  0.2373   866.8267  0.137053 -384.680783 -384.673762 -384.672818 -384.712153  28.859 -1782.027669 -1792.732345 -1802.215261 -1665.828690
67765    gdb_67766              CC12C=CC3C1C2C3=O       3.15574    1.650530    1.333190   3.4344   76.77 -0.2177 -0.0124  0.2052   981.6826  0.136320 -384.686304 -384.679113 -384.678169 -384.717544  29.151 -1785.492146 -1796.090145 -1805.573061 -1669.211591
67766    gdb_67767              CC12C=CC3C1N2C3=O       3.11332    1.739600    1.405200   4.0915   72.97 -0.2380 -0.0279  0.2101   939.8270  0.124451 -400.732684 -400.725579 -400.724635 -400.763857  28.431 -1665.991842 -1675.754627 -1684.644547 -1556.046617
67767    gdb_67768              CC12C=CC3N1C2C3=O       3.25238    1.676890    1.349120   2.9770   73.31 -0.2237 -0.0323  0.1914   957.0097  0.124592 -400.728995 -400.721917 -400.720973 -400.760165  28.283 -1663.676961 -1673.456689 -1682.346609 -1553.729854
67768    gdb_67769              CC12C=CN3C1C2C3=O       3.35795    1.676460    1.388120   4.1915   72.75 -0.2213 -0.0209  0.2005   942.6067  0.124495 -400.726262 -400.719194 -400.718250 -400.757400  28.309 -1661.961979 -1671.747982 -1680.637902 -1551.994792
67769    gdb_67770              CC12N=CN3C1C2C3=N       3.49029    1.678480    1.406260   2.1527   74.25 -0.2441 -0.0301  0.2140   936.7109  0.125309 -396.887614 -396.880611 -396.879667 -396.918679  28.044 -1602.336701 -1612.162865 -1621.052785 -1491.963516
67770    gdb_67771              CC12N=CN3C1C2C3=O       3.49356    1.684310    1.409840   3.3924   68.90 -0.2486 -0.0411  0.2075   916.8780  0.113038 -416.788043 -416.781138 -416.780194 -416.819107  27.201 -1552.125941 -1561.125048 -1569.421972 -1448.489692
67771    gdb_67772              OC12C=CC3C1C2C3=O       3.21094    1.667100    1.348400   2.4808   69.35 -0.2226 -0.0177  0.2050   930.5277  0.112551 -420.607892 -420.601025 -420.600080 -420.638806  28.025 -1599.954677 -1608.978257 -1617.274553 -1496.584492
67772    gdb_67773              OC12C=CN3C1C2C3=O       3.41312    1.696880    1.405070   3.6495   65.60 -0.2246 -0.0261  0.1985   891.1523  0.100770 -436.647431 -436.640689 -436.639745 -436.678228  27.197 -1476.161584 -1484.374422 -1492.078350 -1379.095355
67773    gdb_67774              CC12C=CC3C1C=CC23       2.74823    2.100410    1.556700   0.0846   82.93 -0.2172 -0.0208  0.1964   915.6849  0.160691 -348.712927 -348.706034 -348.705089 -348.743455  29.801 -1938.531551 -1951.094281 -1961.762561 -1808.689271
67774    gdb_67775              OC12C=CC3C1C=CC23       2.84261    2.115430    1.585990   1.3351   75.55 -0.2158 -0.0226  0.1932   869.7136  0.136959 -384.638177 -384.631472 -384.630528 -384.668586  28.712 -1755.292020 -1766.194989 -1775.677905 -1638.490005
67775    gdb_67776               CC12C=CC3C1CCC23       2.61775    1.999990    1.515650   0.2910   85.70 -0.2128  0.0183  0.2312   968.1775  0.185087 -349.944023 -349.936823 -349.935879 -349.974932  30.839 -2083.203751 -2097.350941 -2109.205841 -1940.229590
67776    gdb_67777               CC12C=CC3C1CCN23       2.68985    2.065080    1.568470   1.3936   81.90 -0.2151  0.0091  0.2242   932.9662  0.173278 -365.974860 -365.967805 -365.966861 -366.005638  30.130 -1953.950074 -1967.299073 -1978.560977 -1817.271084
67777    gdb_67778               CC12C=CC3C1COC23       2.69618    2.066240    1.539300   1.2118   78.88 -0.2203  0.0119  0.2322   921.0195  0.160933 -385.865100 -385.858118 -385.857174 -385.895907  29.391 -1897.345625 -1909.851879 -1920.520787 -1767.422397
67778    gdb_67779               OC12C=CC3C1CCC23       2.72093    2.014020    1.550170   1.1461   78.38 -0.2183  0.0126  0.2309   919.2423  0.161446 -385.871570 -385.864591 -385.863647 -385.902300  29.725 -1901.405608 -1913.913745 -1924.582653 -1771.434062
67779    gdb_67780               OC12C=CC3C1COC23       2.81200    2.080270    1.574430   1.1025   71.23 -0.2233  0.0070  0.2302   871.4173  0.137629 -421.792504 -421.785935 -421.784990 -421.822904  27.969 -1715.457749 -1726.445431 -1735.927720 -1598.394062
67780    gdb_67781             CC12C=CC3C1C1C2N31       2.74998    2.345620    1.653770   1.7370   77.93 -0.2295  0.0014  0.2309   862.2789  0.149581 -364.751828 -364.745339 -364.744395 -364.782094  27.828 -1814.338107 -1826.265171 -1836.341083 -1690.708794
67781    gdb_67782           CC12C=CC3C4C(C13)N24       2.73869    2.394790    1.670040   1.5376   78.08 -0.2295  0.0031  0.2326   856.8419  0.149447 -364.754327 -364.747832 -364.746888 -364.784585  27.903 -1815.906252 -1827.829551 -1837.905463 -1692.271919
67782    gdb_67783           CC12C=CC3C4C(C14)C23       2.68348    2.330070    1.627040   0.2971   81.63 -0.2313  0.0164  0.2477   886.0277  0.161342 -348.710648 -348.704088 -348.703144 -348.740922  28.621 -1937.101458 -1949.873148 -1960.542056 -1807.099791
67783    gdb_67784           CC12C=CC3C4C(C14)N23       2.75439    2.402070    1.675340   1.6878   77.95 -0.2149  0.0065  0.2215   855.3692  0.149541 -364.747078 -364.740620 -364.739676 -364.777290  27.858 -1811.357439 -1823.303956 -1833.379868 -1687.694241
67784    gdb_67785             CC12C=CC3C4C1N4C23       2.72037    2.363830    1.629800   1.7689   77.25 -0.2386  0.0044  0.2430   866.9424  0.149893 -364.757331 -364.750880 -364.749936 -364.787590  27.612 -1817.791289 -1829.742198 -1839.818110 -1694.157583
67785    gdb_67786             OC12C=CC3C1C1C2N31       2.78069    2.404230    1.679050   2.3188   70.66 -0.2300 -0.0069  0.2231   815.0357  0.125993 -400.674828 -400.668665 -400.667721 -400.704793  26.602 -1629.686681 -1640.040580 -1648.930500 -1518.983426
67786    gdb_67787           OC12C=CC3C4C(C14)C23       2.71428    2.385930    1.650370   1.1996   74.25 -0.2310  0.0079  0.2389   838.8901  0.137775 -384.634700 -384.628464 -384.627520 -384.664685  27.389 -1753.110171 -1764.307442 -1773.790358 -1636.042092
67787    gdb_67788             OC12C=CC3C4C1N4C23       2.75320    2.419620    1.652370   2.7691   69.99 -0.2411 -0.0044  0.2367   820.2743  0.126252 -400.680062 -400.673932 -400.672988 -400.710028  26.397 -1632.971063 -1643.345670 -1652.235590 -1522.268436
67788    gdb_67789             CC12C=CC3C4C1C2N34       3.17329    2.005780    1.486920   1.5982   79.25 -0.2224  0.0127  0.2351   910.3301  0.149265 -364.753635 -364.746925 -364.745981 -364.784097  28.627 -1815.472016 -1827.260400 -1837.336312 -1691.965694
67789    gdb_67790             CC12C=CC3C4C3C1C24       3.10906    1.972000    1.468200   0.5386   82.61 -0.2126  0.0273  0.2399   935.4032  0.161050 -348.711590 -348.704798 -348.703854 -348.742066  29.483 -1937.692571 -1950.318680 -1960.987588 -1807.817661
67790    gdb_67791             CC12C=CC3C4C3N1C24       3.16580    2.025940    1.496310   1.3682   79.41 -0.2219  0.0144  0.2364   907.9873  0.149145 -364.756188 -364.749459 -364.748515 -364.786676  28.712 -1817.074046 -1828.850508 -1838.926420 -1693.584040
67791    gdb_67792             OC12C=CC3C4C1C2N34       3.21047    2.046940    1.510110   0.8980   71.86 -0.2269  0.0059  0.2329   859.2795  0.125401 -400.675409 -400.669003 -400.668058 -400.705569  27.541 -1630.051264 -1640.252678 -1649.141970 -1519.470373
67792    gdb_67793             OC12C=CC3C4C3C1C24       3.14530    2.010960    1.490650   1.3617   75.15 -0.2138  0.0212  0.2350   884.2277  0.137160 -384.634106 -384.627598 -384.626653 -384.664309  28.429 -1752.737431 -1763.764019 -1773.246308 -1635.806149
67793    gdb_67794              CC12C=CC3C=CC1C23       3.06695    1.868040    1.477740   0.2450   84.68 -0.2157  0.0143  0.2301   948.1881  0.161296 -348.756204 -348.749202 -348.748258 -348.786970  29.636 -1965.688258 -1978.182589 -1988.851497 -1835.995325
67794    gdb_67795              CC12C=CC3C=CC1N23       3.14897    1.924580    1.508390   1.6003   80.79 -0.2056  0.0033  0.2089   918.8901  0.149541 -364.800399 -364.793516 -364.792572 -364.831135  28.709 -1844.816847 -1856.496672 -1866.572584 -1721.482463
67795    gdb_67796              CC12C=CC3N=CN1C23       3.23074    1.924850    1.531050   2.2868   76.65 -0.2355 -0.0109  0.2246   894.0720  0.137841 -380.856723 -380.849823 -380.848879 -380.887510  28.018 -1731.556492 -1742.336469 -1751.819385 -1614.631485
67796    gdb_67797              CC12N=CN3C=NC1C23       3.33384    1.990860    1.590390   1.3602   71.39 -0.2281 -0.0290  0.1991   856.2617  0.126323 -396.903725 -396.897157 -396.896212 -396.934248  26.712 -1612.446499 -1622.545629 -1631.434921 -1501.733203
67797    gdb_67798              NC12C=CN3C=NC1C23       3.22676    1.997240    1.563790   2.6051   71.68 -0.2088 -0.0101  0.1987   856.5703  0.127060 -396.887042 -396.880509 -396.879564 -396.917399  27.374 -1601.977766 -1612.098859 -1620.988151 -1491.160304
67798    gdb_67799              OC12C=CC3C=CC1C23       3.10133    1.899640    1.494690   1.3147   76.98 -0.2133  0.0105  0.2238   897.9287  0.137510 -384.678246 -384.671518 -384.670574 -384.708731  28.597 -1780.435678 -1791.324214 -1800.807130 -1663.681354
67799    gdb_67800              OC12C=CN3C=NC1C23       3.24553    2.004350    1.565660   1.6210   67.92 -0.2103 -0.0128  0.1975   836.3673  0.114064 -416.763990 -416.757555 -416.756611 -416.794286  26.737 -1537.032467 -1546.326503 -1554.623427 -1432.914291
67800    gdb_67801               CC12C3CC1C=CC23O       2.31950    1.944030    1.572710   1.2030   79.52 -0.2178  0.0184  0.2362   960.8431  0.159521 -385.862175 -385.854369 -385.853425 -385.893706  31.919 -1895.510161 -1907.499348 -1918.168256 -1766.041249
67801    gdb_67802               CC12C3OC1C=CC23O       2.37590    1.965400    1.588170   0.7707   72.13 -0.2168 -0.0007  0.2160   922.2858  0.135154 -421.775935 -421.768310 -421.767366 -421.807388  30.667 -1705.060552 -1715.385585 -1724.868501 -1588.657633
67802    gdb_67803               CC12C=CC3CC1C23C       2.26360    1.922320    1.539160   0.5005   86.97 -0.2144  0.0222  0.2366  1011.5923  0.183188 -349.939502 -349.931416 -349.930472 -349.971291  33.063 -2080.366783 -2093.958000 -2105.812900 -1937.944830
67803    gdb_67804               CC12C=CC3CC1C23O       2.34091    1.937470    1.564950   1.4906   79.79 -0.2201  0.0206  0.2407   962.6261  0.159590 -385.862195 -385.854408 -385.853464 -385.893710  31.887 -1895.522711 -1907.523821 -1918.192729 -1766.043759
67804    gdb_67805               CC12C=CC3CN1C23C       2.29315    2.007820    1.549610   1.3726   83.50 -0.2197  0.0082  0.2278   983.6638  0.171131 -365.981742 -365.973663 -365.972718 -366.013617  32.504 -1958.268591 -1970.975021 -1982.236298 -1822.277978
67805    gdb_67806               CC12C=CC3NC1C23O       2.37203    1.935570    1.583660   1.9301   75.98 -0.2096  0.0131  0.2228   941.3249  0.148087 -401.890227 -401.882555 -401.881611 -401.921667  31.277 -1764.508872 -1775.692965 -1785.768877 -1641.360231
67806    gdb_67807               CC12C=CC3OC1C23C       2.31928    1.943890    1.556180   1.7933   79.53 -0.2177  0.0038  0.2215   972.3673  0.158716 -385.854624 -385.846648 -385.845704 -385.886453  31.879 -1890.771841 -1902.654351 -1913.323259 -1761.489927
67807    gdb_67808               CC12C=CC3OC1C23O       2.39682    1.956990    1.580920   1.0385   72.54 -0.2219  0.0005  0.2223   924.2293  0.135293 -421.776322 -421.768735 -421.767791 -421.807737  30.597 -1705.303398 -1715.652277 -1725.135193 -1588.876633
67808    gdb_67809               OC12C=CC3CC1C23O       2.40977    1.957710    1.611280   2.0199   71.97 -0.2196  0.0143  0.2339   909.2263  0.135792 -421.783273 -421.775741 -421.774797 -421.814536  30.764 -1709.665213 -1720.048605 -1729.531521 -1593.143067
67809    gdb_67810               OC12C=CC3NC1C23O       2.43445    1.960030    1.623800   1.2452   68.23 -0.2089  0.0068  0.2157   889.4525  0.124122 -437.811285 -437.803739 -437.802795 -437.842666  30.304 -1578.638824 -1588.124250 -1597.014170 -1468.568098
67810    gdb_67811               OC12C=CC3OC1C23O       2.42674    1.993270    1.604700   1.9250   64.99 -0.2222 -0.0054  0.2168   876.6389  0.111236 -457.695821 -457.688319 -457.687375 -457.727264  29.714 -1518.455063 -1527.079547 -1535.376471 -1415.160807
67811    gdb_67812               CC12C=CC3CC1C2C3       2.84312    1.795260    1.551600   0.3934   86.01 -0.2188  0.0273  0.2461   978.0962  0.186048 -349.982046 -349.974960 -349.974016 -350.012812  30.589 -2107.063525 -2121.282252 -2133.137152 -1963.999631
67812    gdb_67813               CC12C=CC3CC1C2O3       2.94086    1.843130    1.584300   1.3563   78.59 -0.2214  0.0155  0.2369   932.6052  0.161754 -385.898780 -385.891885 -385.890941 -385.929467  29.269 -1918.480128 -1931.040976 -1941.709884 -1788.481599
67813    gdb_67814               CC12C=CC3OC1C2O3       3.05803    1.891530    1.618320   1.6026   71.13 -0.2304  0.0055  0.2358   887.2692  0.137435 -421.818525 -421.811837 -421.810893 -421.849133  27.862 -1731.786161 -1742.699170 -1752.182086 -1614.852996
67814    gdb_67815               OC12C=CC3CC1C2C3       2.87512    1.824250    1.575900   1.3379   78.38 -0.2211  0.0219  0.2430   926.6528  0.162291 -385.904540 -385.897781 -385.896837 -385.934976  29.480 -1922.094580 -1934.740769 -1945.409677 -1791.938546
67815    gdb_67816               OC12C=CC3CC1C2O3       2.97430    1.873080    1.608860   0.4106   71.01 -0.2184  0.0095  0.2280   881.5917  0.137966 -421.820325 -421.813771 -421.812826 -421.850654  28.157 -1732.915677 -1743.912772 -1753.395060 -1615.807437
67816    gdb_67817               OC12C=CC3OC1C2O3       3.09349    1.923910    1.643850   1.6952   63.72 -0.2312 -0.0006  0.2305   836.7174  0.113679 -457.738698 -457.732395 -457.731451 -457.768881  26.690 -1545.360767 -1554.737634 -1563.034558 -1441.275849
67817    gdb_67818               CC12C=CC3CC1CC23       2.50752    2.197980    1.571480   0.1621   85.83 -0.2266  0.0203  0.2468   943.4606  0.185935 -349.950343 -349.943437 -349.942493 -349.980950  30.177 -2087.169608 -2101.501286 -2113.356186 -1944.005939
67818    gdb_67819               CC12C=CC3CC1OC23       2.57446    2.241980    1.585030   1.5471   78.33 -0.2319  0.0088  0.2407   904.6296  0.161698 -385.873518 -385.866824 -385.865880 -385.903978  28.825 -1902.627996 -1915.314973 -1925.983881 -1772.487022
67819    gdb_67820               CC12C=CC3OC1CC23       2.58627    2.253980    1.598730   1.4693   78.70 -0.2360  0.0076  0.2435   900.8067  0.161366 -385.871044 -385.864261 -385.863317 -385.901618  29.063 -1901.075539 -1913.706667 -1924.375575 -1771.006101
67820    gdb_67821               OC12C=CC3CC1CC23       2.55679    2.242180    1.602800   1.4355   78.27 -0.2316  0.0165  0.2481   893.3989  0.162105 -385.875797 -385.869095 -385.868151 -385.906225  29.154 -1904.058089 -1916.740046 -1927.408954 -1773.897034
67821    gdb_67822               OC12C=CC3CC1OC23       2.59078    2.297320    1.609970   2.5639   70.89 -0.2356  0.0048  0.2404   858.1380  0.137570 -421.794023 -421.787368 -421.786424 -421.824632  27.943 -1716.410935 -1727.344652 -1736.827568 -1599.478398
67822    gdb_67823               OC12C=CC3OC1CC23       2.63407    2.302800    1.630540   0.8906   71.27 -0.2324  0.0029  0.2353   850.9606  0.137654 -421.795418 -421.788890 -421.787946 -421.825733  27.953 -1717.286310 -1728.299721 -1737.782637 -1600.169285
67823    gdb_67824               CC12C=CC3CCC1C23       2.96989    1.732990    1.426270   0.2449   85.98 -0.2180  0.0204  0.2384  1010.3958  0.185345 -349.968476 -349.961142 -349.960197 -349.999600  30.945 -2098.548228 -2112.611332 -2124.465605 -1955.708982
67824    gdb_67825               CC12C=CC3CCC1N23       3.04802    1.778050    1.458730   1.5355   82.35 -0.2092  0.0105  0.2197   980.1506  0.173614 -366.014048 -366.006809 -366.005865 -366.045144  30.131 -1978.540897 -1991.774434 -2003.036338 -1842.061455
67825    gdb_67826               CC12C=CC3COC1C23       3.05067    1.798260    1.462960   1.3473   79.03 -0.2117  0.0159  0.2276   960.1339  0.161190 -385.884788 -385.877690 -385.876746 -385.915786  29.384 -1909.700022 -1922.133486 -1932.802394 -1779.896648
67826    gdb_67827               CC12C=CC3OCC1C23       3.11455    1.757830    1.449070   1.6755   78.32 -0.2267  0.0067  0.2334   962.0877  0.161506 -385.887024 -385.879956 -385.879012 -385.917984  29.333 -1911.103132 -1923.555421 -1934.224329 -1781.275913
67827    gdb_67828               OC12C=CC3CCC1C23       2.99465    1.762020    1.442510   1.4534   78.19 -0.2216  0.0169  0.2385   958.8310  0.161664 -385.890742 -385.883704 -385.882760 -385.921576  29.832 -1913.436211 -1925.907325 -1936.576233 -1783.529925
67828    gdb_67829               OC12C=CC3COC1C23       3.07563    1.829520    1.479840   0.4541   71.22 -0.2145  0.0117  0.2262   909.0019  0.137511 -421.806443 -421.799661 -421.798716 -421.837117  28.250 -1724.204597 -1735.058620 -1744.540908 -1607.312848
67829    gdb_67830               OC12C=CC3OCC1C23       3.14296    1.786540    1.465010   1.6954   70.69 -0.2299  0.0022  0.2321   911.0169  0.137737 -421.808326 -421.801542 -421.800598 -421.839010  28.250 -1725.386196 -1736.238964 -1745.721880 -1608.500722
67830    gdb_67831               CC12C=CCC11CC2C1       2.50538    1.982140    1.577180   0.2936   87.72 -0.2372  0.0187  0.2559   966.6648  0.184396 -349.890524 -349.883228 -349.882284 -349.921521  31.270 -2049.632647 -2063.719596 -2075.574496 -1906.713707
67831    gdb_67832               CC12C=CCC11CC2O1       2.50759    2.069290    1.582970   1.8227   80.37 -0.2266  0.0165  0.2431   931.1121  0.159469 -385.811076 -385.803786 -385.802841 -385.842159  30.438 -1863.445079 -1875.758060 -1886.426341 -1733.695043
67832    gdb_67833               CC12N=COC11CC2C1       2.61908    2.119690    1.657360   1.4506   74.91 -0.2489  0.0075  0.2564   886.5886  0.149132 -401.872347 -401.865496 -401.864552 -401.903050  28.680 -1753.289011 -1764.988289 -1775.064201 -1629.677896
67833    gdb_67834               OC12C=CCC11CC2C1       2.60987    1.999230    1.605840   1.7062   80.41 -0.2348  0.0060  0.2408   918.9364  0.161171 -385.823902 -385.817011 -385.816067 -385.854469  29.844 -1871.493509 -1884.056867 -1894.725775 -1741.419679
67834    gdb_67835               OC12C=CCC11CC2O1       2.61155    2.084040    1.608830   2.1590   73.21 -0.2258  0.0016  0.2275   883.6551  0.136250 -421.741922 -421.735057 -421.734113 -421.772538  28.976 -1683.717089 -1694.519029 -1704.001945 -1566.788944
67835    gdb_67836               CC12C=CCC1C1CC21       2.23423    2.023630    1.519740   0.2220   86.20 -0.2358  0.0274  0.2632   996.8968  0.184211 -349.940249 -349.932662 -349.931717 -349.971631  31.730 -2080.835532 -2094.739876 -2106.594149 -1938.158183
67836    gdb_67837               CC12C=CCC1C1NC21       2.24858    2.070220    1.532800   1.5314   83.02 -0.2213  0.0339  0.2552   973.7971  0.172627 -365.977646 -365.970137 -365.969193 -366.009020  31.039 -1955.698314 -1968.762424 -1980.024328 -1819.393320
67837    gdb_67838               CC12C=CCC1C1OC21       2.25316    2.104530    1.549310   1.7016   79.02 -0.2368  0.0260  0.2627   952.4953  0.159879 -385.862634 -385.855205 -385.854261 -385.894007  30.277 -1895.798188 -1908.023946 -1918.692854 -1766.230130
67838    gdb_67839               CC12C=CCC1N1CC21       2.24822    2.098860    1.531720   1.6182   82.43 -0.2224  0.0179  0.2403   970.2944  0.172630 -365.977633 -365.970197 -365.969253 -366.008877  30.841 -1955.690157 -1968.800075 -1980.061979 -1819.303586
67839    gdb_67840               CC12N=COC1C1CC21       2.34841    2.172820    1.603380   1.6872   73.89 -0.2459  0.0213  0.2672   912.3773  0.149215 -401.936022 -401.928902 -401.927958 -401.967112  28.966 -1793.245647 -1804.776125 -1814.852037 -1669.877378
67840    gdb_67841               CC12N=COC1C1NC21       2.35236    2.238790    1.631290   2.9073   70.80 -0.2369  0.0279  0.2648   887.2233  0.137557 -417.971327 -417.964333 -417.963389 -418.002306  28.242 -1666.795681 -1677.516045 -1686.998961 -1549.735132
67841    gdb_67842               CC12N=COC1C1OC21       2.35957    2.277890    1.648150   2.6509   66.91 -0.2519  0.0186  0.2705   866.7489  0.124761 -437.854878 -437.847956 -437.847012 -437.885869  27.473 -1605.993824 -1615.870816 -1624.760736 -1495.678369
67842    gdb_67843               OC12C=CCC1C1CC21       2.29054    2.040470    1.529070   1.5098   78.77 -0.2354  0.0199  0.2553   952.2961  0.160634 -385.865220 -385.857941 -385.856997 -385.896334  30.521 -1897.420926 -1909.740810 -1920.409718 -1767.690343
67843    gdb_67844               OC12C=CCC1C1NC21       2.30408    2.089340    1.541890   2.4832   75.72 -0.2287  0.0246  0.2533   929.1901  0.148995 -401.901954 -401.894750 -401.893805 -401.933058  29.851 -1771.867670 -1783.345437 -1793.420722 -1648.508186
67844    gdb_67845               OC12C=CCC1C1OC21       2.32152    2.115820    1.559220   1.9312   71.75 -0.2456  0.0100  0.2556   907.6323  0.136310 -421.788168 -421.781054 -421.780110 -421.819271  29.045 -1712.736870 -1723.382560 -1732.865476 -1596.114322
67845    gdb_67846               OC12C=CCC1N1CC21       2.30631    2.114210    1.541830   0.7454   75.01 -0.2264  0.0101  0.2365   925.5914  0.148944 -401.901891 -401.894751 -401.893807 -401.932881  29.667 -1771.828137 -1783.346065 -1793.421977 -1648.397117
67846    gdb_67847                CC12C=CCC1C2C#C       2.30651    1.642970    1.310010   0.9003   86.82 -0.2231  0.0173  0.2404  1074.8245  0.158572 -348.725215 -348.716762 -348.715817 -348.757727  33.390 -1946.242381 -1957.826197 -1968.494478 -1817.645079
67847    gdb_67848                CC12C=CCC1C2C#N       2.30847    1.668190    1.327790   4.2972   81.25 -0.2451  0.0021  0.2471  1045.2584  0.148405 -364.834263 -364.826181 -364.825237 -364.866626  31.215 -1866.066811 -1876.994253 -1887.070165 -1743.753385
67848    gdb_67849                CC12C=CCN1C2C#C       2.47125    1.649340    1.340950   1.2603   83.53 -0.2169  0.0076  0.2245  1039.0998  0.146576 -364.762369 -364.754043 -364.753099 -364.794754  32.604 -1820.952679 -1831.727009 -1841.802921 -1698.653058
67849    gdb_67850                CC12C=CCN1C2C#N       2.47380    1.675390    1.362260   3.3310   77.97 -0.2404 -0.0089  0.2315  1009.0706  0.136348 -380.869394 -380.861439 -380.860494 -380.901609  30.477 -1739.507659 -1749.625614 -1759.107902 -1623.478735
67850    gdb_67851                CC12N=COC1C2C#C       2.51551    1.690280    1.366750   1.4379   74.78 -0.2343  0.0098  0.2442   994.6205  0.123439 -400.712434 -400.704455 -400.703511 -400.744693  30.546 -1653.284785 -1662.499127 -1671.389047 -1544.021035
67851    gdb_67852                CC12N=COC1C2C#N       2.51798    1.714130    1.381200   4.5750   69.40 -0.2647 -0.0078  0.2568   967.2557  0.113192 -416.819124 -416.811523 -416.810579 -416.851204  28.406 -1571.629548 -1580.191909 -1588.488833 -1468.630849
67852    gdb_67853                OC12C=CCC1C2C#C       2.34129    1.654680    1.317770   0.6523   79.04 -0.2264  0.0131  0.2395  1027.7679  0.134823 -384.647422 -384.639258 -384.638314 -384.679667  32.277 -1761.093341 -1771.080774 -1780.563690 -1645.443432
67853    gdb_67854                OC12C=CCC1C2C#N       2.34750    1.678380    1.336440   3.0542   73.75 -0.2494 -0.0026  0.2467   998.1276  0.124664 -400.755960 -400.748192 -400.747248 -400.788018  30.075 -1680.597741 -1689.944488 -1698.834408 -1571.207862
67854    gdb_67855                CC12C=CCC1C2C=O       2.26778    1.484220    1.168190   3.5241   82.15 -0.2274 -0.0162  0.2111  1139.6413  0.158968 -385.903042 -385.894658 -385.893714 -385.935905  32.133 -1921.154572 -1932.781058 -1943.449966 -1792.521502
67855    gdb_67856                CC12C=CCC1N2C=O       2.41976    1.691290    1.314940   3.4366   77.41 -0.2430 -0.0062  0.2368  1035.0665  0.147481 -401.960277 -401.952132 -401.951188 -401.992750  31.047 -1808.465878 -1819.353159 -1829.429071 -1685.965453
67856    gdb_67857                CC12C=CCN1C2C=O       2.49123    1.726530    1.385800   1.9820   79.02 -0.2286 -0.0287  0.1999  1006.4377  0.146913 -401.939192 -401.931045 -401.930101 -401.971518  31.228 -1795.234851 -1806.120877 -1816.196789 -1672.642182
67857    gdb_67858                CC12N=COC1C2C=O       2.45732    1.526690    1.206100   3.1389   70.05 -0.2456 -0.0259  0.2197  1059.7986  0.123636 -437.890051 -437.882073 -437.881129 -437.922803  29.404 -1628.065198 -1637.279540 -1646.169460 -1518.854787
67858    gdb_67859                OC12C=CCC1C2C=O       2.32602    1.481700    1.176580   2.5914   74.70 -0.2317 -0.0203  0.2115  1093.1441  0.135113 -421.824810 -421.816697 -421.815753 -421.857425  31.065 -1735.730055 -1745.748863 -1755.231779 -1620.056301
67859    gdb_67860                CC12C=CCC1CC2=O       2.54317    1.608100    1.353610   2.8502   80.94 -0.2265 -0.0203  0.2063  1040.0992  0.159290 -385.919637 -385.911488 -385.910544 -385.952225  31.620 -1931.568083 -1943.342035 -1954.010943 -1802.762448
67860    gdb_67861                CC12C=CCC1NC2=O       2.51864    1.647930    1.406060   3.6297   77.40 -0.2315  0.0071  0.2386  1009.3612  0.148602 -401.990643 -401.982605 -401.981660 -402.023006  30.967 -1827.520816 -1838.475241 -1848.550525 -1704.951366
67861    gdb_67862                CC12C=CCC1OC2=N       2.52816    1.691270    1.412150   2.6642   78.07 -0.2514  0.0038  0.2551  1005.0970  0.148619 -401.968567 -401.960766 -401.959822 -402.000622  30.410 -1813.667927 -1824.771072 -1834.846984 -1690.905204
67862    gdb_67863                CC12C=CCC1OC2=O       2.52262    1.699360    1.420380   4.1157   72.93 -0.2508 -0.0075  0.2433   985.3848  0.136657 -421.873300 -421.865645 -421.864700 -421.905297  29.366 -1766.157966 -1776.464174 -1785.946462 -1650.096411
67863    gdb_67864                CC12C=CCN1CC2=O       2.60369    1.649890    1.399770   2.4946   77.63 -0.2298 -0.0261  0.2037  1004.2989  0.147446 -401.954170 -401.946197 -401.945252 -401.986548  30.726 -1804.633680 -1815.628893 -1825.704178 -1682.073643
67864    gdb_67865                CC12N=CNC1CC2=O       2.52375    1.712130    1.429690   5.0050   73.57 -0.2235 -0.0232  0.2003   975.8030  0.136035 -418.029073 -418.021044 -418.020100 -418.061628  30.573 -1703.031816 -1713.102708 -1722.585624 -1586.960221
67865    gdb_67866                CC12N=COC1CC2=O       2.58556    1.725300    1.423920   3.0126   69.12 -0.2421 -0.0358  0.2063   956.1645  0.123909 -437.909291 -437.901576 -437.900632 -437.941607  29.049 -1640.138471 -1649.517848 -1658.407768 -1530.654466
67866    gdb_67867                NC12C=CCC1OC2=N       2.63174    1.697820    1.400110   2.3468   74.73 -0.2396 -0.0037  0.2359   981.5958  0.137736 -418.012556 -418.004848 -418.003904 -418.044526  30.085 -1692.667249 -1702.939572 -1712.422488 -1576.228562
67867    gdb_67868                NC12C=CCC1OC2=O       2.62095    1.705790    1.408630   3.9603   69.57 -0.2457 -0.0155  0.2302   962.0862  0.125695 -437.916403 -437.908805 -437.907861 -437.948399  29.076 -1644.601315 -1654.054111 -1662.944031 -1534.916507
67868    gdb_67869                OC12C=CCC1CC2=O       2.78715    1.618950    1.316050   2.5663   73.82 -0.2395 -0.0316  0.2079   998.8147  0.135954 -421.843883 -421.836145 -421.835201 -421.875950  30.231 -1747.698534 -1757.952658 -1767.435574 -1631.680905
67869    gdb_67870                OC12C=CCC1NC2=N       2.76566    1.641840    1.360390   3.1333   75.23 -0.2385  0.0056  0.2441   990.1797  0.137143 -418.008370 -418.000590 -417.999646 -418.040284  30.646 -1690.040497 -1700.267638 -1709.750554 -1573.566669
67870    gdb_67871                OC12C=CCC1NC2=O       2.68471    1.651000    1.380200   3.1529   70.18 -0.2398 -0.0042  0.2356   970.6643  0.124809 -437.913568 -437.905668 -437.904724 -437.946003  29.856 -1642.822327 -1652.085615 -1660.975535 -1533.412995
67871    gdb_67872                OC12C=CCC1OC2=N       2.67924    1.699880    1.394100   1.9108   71.09 -0.2584 -0.0080  0.2504   964.5700  0.124901 -437.892019 -437.884426 -437.883482 -437.923953  29.272 -1629.300136 -1638.756069 -1647.645989 -1519.576422
67872    gdb_67873                OC12C=CCC1OC2=O       2.63282    1.712970    1.406870   3.1275   66.00 -0.2570 -0.0230  0.2340   945.2244  0.112931 -457.794797 -457.787386 -457.786442 -457.826627  28.212 -1580.563394 -1589.244981 -1597.541905 -1477.511984
67873    gdb_67874                CC12C=CCC1CC=C2       2.28760    1.871170    1.403740   0.1921   87.85 -0.2300  0.0166  0.2465  1038.7381  0.184541 -349.985474 -349.977570 -349.976626 -350.017774  31.952 -2109.214626 -2122.920050 -2134.774950 -1967.113331
67874    gdb_67875                CC12C=CCC1OC=N2       2.35357    2.021300    1.488490   1.6693   75.97 -0.2439  0.0084  0.2523   952.3499  0.149608 -401.984473 -401.977084 -401.976140 -402.016168  29.212 -1823.649086 -1835.010764 -1845.086676 -1700.660459
67875    gdb_67876                OC12C=CCC1CC=C2       2.37024    1.881400    1.417880   1.2277   80.85 -0.2338  0.0046  0.2383   993.3897  0.160569 -385.911456 -385.903574 -385.902630 -385.944017  31.009 -1926.434432 -1938.375929 -1949.044837 -1797.611855
67876    gdb_67877               CC12C=CCC3C1CC23       2.67961    1.975390    1.332610   0.1916   87.60 -0.2285  0.0215  0.2499  1016.9117  0.185066 -349.923111 -349.915867 -349.914923 -349.954143  30.880 -2070.081282 -2084.200862 -2096.055763 -1927.184305
67877    gdb_67878               CC12C=CCC3C1CN23       2.75220    2.020840    1.367740   1.5523   84.15 -0.2182  0.0098  0.2279   984.9776  0.173262 -365.950423 -365.943223 -365.942279 -365.981480  30.252 -1938.615637 -1951.873647 -1963.135551 -1802.111722
67878    gdb_67879               CC12C=CCC3C1OC23       2.77477    1.971520    1.335400   1.9440   79.86 -0.2334  0.0096  0.2430   980.4583  0.160380 -385.839448 -385.832338 -385.831393 -385.870391  29.828 -1881.248764 -1893.674697 -1904.342978 -1751.410877
67879    gdb_67880               CC12C=CCN3C1CC23       2.69519    2.049220    1.359350   1.0774   84.28 -0.2118  0.0161  0.2279   986.6864  0.172598 -365.949849 -365.942595 -365.941651 -365.980915  30.564 -1938.255447 -1951.479571 -1962.741475 -1801.757179
67880    gdb_67881               CC12N=CNC3C1OC23       2.85325    2.107260    1.406800   3.4538   71.90 -0.2237  0.0187  0.2423   910.2891  0.137034 -417.953957 -417.946648 -417.945704 -417.985412  29.036 -1655.895850 -1666.418548 -1675.901464 -1539.133995
67881    gdb_67882               CC12N=COC3C1CC23       2.79699    2.120540    1.419730   1.6775   74.99 -0.2471  0.0162  0.2633   924.9464  0.150086 -401.919131 -401.912366 -401.911422 -401.949851  28.167 -1782.646392 -1794.399636 -1804.475548 -1659.045945
67882    gdb_67883               CC12N=COC3C1NC23       2.86172    2.112170    1.420580   1.9531   71.73 -0.2443  0.0088  0.2531   905.9887  0.138384 -417.954183 -417.947522 -417.946578 -417.984823  27.475 -1656.037667 -1666.966991 -1676.449907 -1538.764392
67883    gdb_67884               CC12N=COC3C1OC23       2.88678    2.117130    1.420390   0.9287   67.50 -0.2401  0.0018  0.2419   890.5281  0.125336 -437.830766 -437.824134 -437.823190 -437.861407  27.069 -1590.863327 -1600.922296 -1609.812216 -1480.328244
67884    gdb_67885               OC12C=CCC3C1CC23       2.78514    1.994160    1.360930   1.4726   79.97 -0.2311  0.0144  0.2455   963.6208  0.161434 -385.853493 -385.846542 -385.845598 -385.884224  29.699 -1890.062128 -1902.587835 -1913.256743 -1760.091209
67885    gdb_67886               OC12C=CCC3C1OC23       2.85650    2.012630    1.365060   2.0216   72.10 -0.2359  0.0056  0.2415   926.4150  0.137335 -421.770661 -421.764091 -421.763147 -421.801134  28.037 -1701.751070 -1712.738125 -1722.221041 -1584.733191
67886    gdb_67887               OC12C=CCN3C1CC23       2.79615    2.070580    1.387810   1.8787   76.92 -0.2151  0.0080  0.2231   934.0236  0.148943 -401.879979 -401.873025 -401.872080 -401.910723  29.380 -1758.078160 -1769.712804 -1779.788089 -1634.492773
67887    gdb_67888               CC12C=CCC3CC1C23       2.64781    1.870090    1.385240   0.3659   87.01 -0.2205  0.0256  0.2461  1019.4898  0.184982 -349.947601 -349.940177 -349.939233 -349.978757  31.332 -2085.448978 -2099.455606 -2111.310506 -1942.629812
67888    gdb_67889               CC12C=CCC3OC1C23       2.78953    1.899110    1.402490   1.5801   79.87 -0.2150  0.0215  0.2365   976.0097  0.160687 -385.866016 -385.858801 -385.857857 -385.897081  29.904 -1897.920423 -1910.280468 -1920.949376 -1768.159092
67889    gdb_67890               CC12N=COC3CC1C23       2.82358    1.983470    1.466260   1.9592   74.75 -0.2350  0.0191  0.2541   930.4372  0.149867 -401.936461 -401.929520 -401.928575 -401.967305  28.618 -1793.521123 -1805.163925 -1815.239210 -1669.998487
67890    gdb_67891               OC12C=CCC3CC1C23       2.67238    1.903000    1.398680   1.2511   79.36 -0.2227  0.0208  0.2435   970.3629  0.161066 -385.869142 -385.861942 -385.860998 -385.900114  30.334 -1899.882016 -1912.251474 -1922.920382 -1770.062327
67891    gdb_67892               OC12C=CCC3OC1C23       2.81007    1.934850    1.416540   0.3709   72.22 -0.2153  0.0159  0.2312   926.6867  0.136878 -421.786779 -421.779843 -421.778898 -421.817588  28.827 -1711.865260 -1722.622647 -1732.104935 -1595.058225
67892    gdb_67893             CC12CC(=O)C1C1CC21       2.37453    1.810490    1.317140   3.0585   78.58 -0.2275 -0.0214  0.2061  1027.9240  0.158589 -385.859460 -385.851624 -385.850680 -385.891447  31.555 -1893.806474 -1905.776836 -1916.445744 -1764.623706
67893    gdb_67894             CC12CC(=O)C1C1CN21       2.49916    1.790300    1.340900   1.4895   75.16 -0.2312 -0.0306  0.2007   999.5725  0.146779 -401.897672 -401.889959 -401.889015 -401.929538  30.809 -1769.180677 -1780.339042 -1790.414954 -1646.299354
67894    gdb_67895             CC12CC(=O)C1C1NC21       2.42379    1.826290    1.338570   4.1962   75.40 -0.2204 -0.0137  0.2067  1001.9770  0.147098 -401.899726 -401.892012 -401.891067 -401.931638  30.804 -1770.469580 -1781.627318 -1791.702602 -1647.617123
67895    gdb_67896             CC12CC(=O)C1C1OC21       2.45444    1.834930    1.348820   3.9528   71.43 -0.2353 -0.0222  0.2130   981.9355  0.134215 -421.783413 -421.775749 -421.774804 -421.815393  30.109 -1709.753065 -1720.053625 -1729.535913 -1593.680842
67896    gdb_67897             CC12CC(=O)C1N1CC21       2.42195    1.849990    1.331950   3.3034   75.36 -0.2343 -0.0377  0.1966  1000.9852  0.146836 -401.893843 -401.886093 -401.885149 -401.925766  30.762 -1766.777945 -1777.913092 -1787.989004 -1643.932390
67897    gdb_67898             CC12CC(=O)N1C1CC21       2.46253    1.934410    1.378800   3.7678   75.17 -0.2378 -0.0053  0.2325   978.1378  0.147538 -401.917355 -401.909786 -401.908842 -401.948995  30.367 -1781.531936 -1792.780663 -1802.856575 -1658.508797
67898    gdb_67899             CC12NC(=O)C1C1CC21       2.43142    1.874070    1.339300   3.9437   75.16 -0.2328  0.0278  0.2606   996.7060  0.147981 -401.933948 -401.926298 -401.925353 -401.965661  30.762 -1791.944193 -1803.142091 -1813.217376 -1668.966862
67899    gdb_67900             CC12NC(=O)C1C1NC21       2.48168    1.901190    1.362100   4.9760   71.97 -0.2275  0.0286  0.2561   969.8923  0.136494 -417.970920 -417.963427 -417.962483 -418.002471  29.963 -1666.540285 -1676.947521 -1686.430437 -1549.838671
67900    gdb_67901             CC12NC(=O)C1C1OC21       2.51602    1.912260    1.372970   4.6741   68.09 -0.2427  0.0201  0.2628   949.7101  0.123720 -437.854289 -437.846881 -437.845937 -437.885834  29.204 -1605.624221 -1615.196243 -1624.086163 -1495.656406
67901    gdb_67902             CC12NC(=O)C1N1CC21       2.47418    1.916350    1.352600   4.2014   72.03 -0.2413  0.0088  0.2501   970.8009  0.136315 -417.968114 -417.960587 -417.959643 -417.999740  29.880 -1664.779494 -1675.165396 -1684.648312 -1548.124944
67902    gdb_67903             CC12OC(=N)C1C1CC21       2.42554    1.925540    1.367230   3.0590   76.30 -0.2548  0.0250  0.2798   989.9298  0.147955 -401.913525 -401.905988 -401.905043 -401.945148  30.358 -1779.128577 -1790.397384 -1800.472668 -1656.094770
67903    gdb_67904             CC12OC(=N)C1C1NC21       2.45482    1.959410    1.382860   4.2567   73.18 -0.2400  0.0293  0.2693   966.2019  0.136246 -417.948018 -417.940607 -417.939663 -417.979529  29.649 -1652.169074 -1662.627766 -1672.110682 -1535.442359
67904    gdb_67905             CC12OC(=N)C1C1OC21       2.48530    1.974430    1.395530   3.9623   69.26 -0.2604  0.0204  0.2807   945.2908  0.123453 -437.831299 -437.823965 -437.823021 -437.862817  28.883 -1591.197789 -1600.816247 -1609.706167 -1481.213032
67905    gdb_67906             CC12OC(=N)C1N1CC21       2.45229    1.976920    1.380550   2.9441   73.19 -0.2466  0.0049  0.2515   964.1651  0.136030 -417.947601 -417.940153 -417.939209 -417.979165  29.603 -1651.907402 -1662.342877 -1671.825793 -1535.213946
67906    gdb_67907             CC12OC(=O)C1C1CC21       2.43223    1.937440    1.370410   4.4194   70.97 -0.2538  0.0075  0.2613   969.5455  0.135951 -421.817563 -421.810178 -421.809234 -421.849123  29.334 -1731.182497 -1741.658132 -1751.141048 -1614.846721
67907    gdb_67908             CC12OC(=O)C1C1NC21       2.46405    1.975300    1.387960   5.7175   67.87 -0.2441  0.0130  0.2570   944.9032  0.124231 -437.852467 -437.845212 -437.844268 -437.883911  28.629 -1604.480900 -1614.148931 -1623.038851 -1494.449707
67908    gdb_67909             CC12OC(=O)C1C1OC21       2.49497    1.988630    1.400200   5.3993   63.98 -0.2664  0.0032  0.2696   924.5574  0.111417 -457.735112 -457.727927 -457.726983 -457.766577  27.875 -1543.110519 -1551.933923 -1560.230847 -1439.830068
67909    gdb_67910             CC12OC(=O)C1N1CC21       2.45959    1.988760    1.384010   3.7111   67.88 -0.2571 -0.0127  0.2444   944.0680  0.124031 -437.850715 -437.843417 -437.842473 -437.882227  28.580 -1603.381504 -1613.022552 -1621.912472 -1493.392981
67910    gdb_67911             OC12CC(=O)C1C1CC21       2.41199    1.839000    1.327160   3.4278   71.29 -0.2281 -0.0246  0.2035   980.0685  0.134921 -421.783497 -421.775962 -421.775018 -421.815209  30.387 -1709.805775 -1720.187284 -1729.670200 -1593.565381
67911    gdb_67912             OC12CC(=O)C1C1NC21       2.46075    1.855120    1.349090   4.7006   68.17 -0.2241 -0.0171  0.2069   954.4094  0.123321 -437.822653 -437.815221 -437.814277 -437.854298  29.696 -1585.772346 -1595.329308 -1604.219228 -1475.867283
67912    gdb_67913             OC12CC(=O)C1C1OC21       2.50048    1.859970    1.366630   3.7430   64.18 -0.2377 -0.0258  0.2119   933.0157  0.110446 -457.705445 -457.698041 -457.697097 -457.737180  29.015 -1524.494210 -1533.180190 -1541.477114 -1421.383186
67913    gdb_67914             OC12CC(=O)C1N1CC21       2.45767    1.881850    1.342610   2.8552   68.14 -0.2393 -0.0414  0.1980   952.7929  0.123064 -437.817366 -437.809932 -437.808988 -437.848984  29.596 -1582.454706 -1592.010413 -1600.900333 -1472.532700
67914    gdb_67915              CC12CC(=N)N1C2C#N       2.13093    1.787930    1.203010   4.8279   75.67 -0.2619 -0.0171  0.2448  1055.8473  0.123766 -396.903684 -396.895444 -396.894500 -396.936462  30.776 -1612.420771 -1621.470706 -1630.360626 -1503.122508
67915    gdb_67916              CC12CC(=O)C1C2C#C       1.94607    1.761340    1.139440   3.3931   80.01 -0.2417 -0.0137  0.2280  1115.3912  0.133631 -384.652709 -384.644126 -384.643182 -384.685762  32.788 -1764.410981 -1774.135488 -1783.618404 -1649.268100
67916    gdb_67917              CC12CC(=O)C1C2C#N       1.94608    1.781900    1.148500   5.5201   74.58 -0.2588 -0.0305  0.2282  1088.6314  0.123377 -400.758375 -400.750163 -400.749218 -400.791233  30.683 -1682.113176 -1691.181308 -1700.070601 -1573.225304
67917    gdb_67918              CC12CC(=O)N1C2C#C       2.14120    1.767510    1.191620   4.0128   75.93 -0.2469 -0.0171  0.2298  1064.3668  0.121818 -400.700048 -400.691567 -400.690622 -400.732964  32.017 -1645.512458 -1654.411791 -1663.301083 -1536.660982
67918    gdb_67919              CC12CC(=O)N1C2C#N       2.12117    1.797280    1.200750   5.3353   70.64 -0.2678 -0.0357  0.2320  1039.3143  0.111374 -416.802938 -416.794791 -416.793846 -416.835709  30.022 -1561.472688 -1569.692428 -1577.988725 -1458.907597
67919    gdb_67920              CC12NC(=O)C1C2C#C       2.04309    1.801310    1.174390   3.7805   76.10 -0.2455 -0.0029  0.2426  1074.2707  0.122665 -400.712816 -400.704426 -400.703482 -400.745605  31.949 -1653.524493 -1662.480929 -1671.370849 -1544.593323
67920    gdb_67921              CC12NC(=O)C1C2C#N       2.02923    1.830640    1.182150   5.6165   70.85 -0.2653 -0.0205  0.2447  1049.2289  0.112312 -416.818011 -416.809976 -416.809032 -416.850628  29.909 -1570.931131 -1579.221152 -1587.518076 -1468.269404
67921    gdb_67922              CC12OC(=N)C1C2C#C       2.07879    1.772330    1.174340   2.8889   77.70 -0.2502  0.0065  0.2567  1081.4314  0.122169 -400.690060 -400.681643 -400.680699 -400.722938  31.943 -1639.244898 -1648.184391 -1657.074311 -1530.369577
67922    gdb_67923              CC12OC(=N)C1C2C#N       2.07804    1.796900    1.184100   5.3466   72.38 -0.2787 -0.0122  0.2665  1054.2991  0.111865 -416.795421 -416.787372 -416.786428 -416.828108  29.860 -1556.755703 -1565.036939 -1573.333863 -1454.137901
67923    gdb_67924              CC12OC(=O)C1C2C#C       2.09942    1.774320    1.176780   4.2420   72.43 -0.2624 -0.0099  0.2525  1061.1292  0.110164 -420.593093 -420.584849 -420.583905 -420.625884  30.884 -1590.668172 -1598.827671 -1607.124595 -1488.475821
67924    gdb_67925              CC12OC(=O)C1C2C#N       2.10151    1.788590    1.182520   6.4660   67.16 -0.2959 -0.0294  0.2666  1036.7120  0.099809 -436.696962 -436.689074 -436.688129 -436.729570  28.843 -1507.242733 -1514.736445 -1522.439745 -1411.312922
67925    gdb_67926              OC12CC(=O)C1C2C#C       1.97453    1.781880    1.149640   3.4953   72.38 -0.2468 -0.0194  0.2273  1064.4794  0.109875 -420.572971 -420.564667 -420.563723 -420.605755  31.667 -1578.041435 -1586.163284 -1594.460208 -1475.844692
67926    gdb_67927              OC12CC(=O)C1C2C#N       1.97630    1.800660    1.159350   4.7429   67.19 -0.2639 -0.0365  0.2274  1038.0238  0.099547 -436.678129 -436.670196 -436.669252 -436.710729  29.568 -1495.424856 -1502.890330 -1510.594258 -1399.490025
67927    gdb_67928              CC12CC(=O)C1C2C=O       2.08295    1.488010    1.030190   3.7130   75.46 -0.2515 -0.0386  0.2128  1177.7838  0.133883 -421.829899 -421.821390 -421.820445 -421.863262  31.597 -1738.923448 -1748.693763 -1758.176052 -1623.719071
67928    gdb_67929              CC12CC(=O)C1N2C=O       2.67143    1.347210    1.002750   4.6446   72.63 -0.2469 -0.0306  0.2163  1163.1272  0.121992 -437.877093 -437.868680 -437.867736 -437.910359  30.801 -1619.933936 -1628.875312 -1637.765232 -1511.046065
67929    gdb_67930              CC12CC(=O)N1C2C=O       2.27204    1.810290    1.262930   5.3692   71.21 -0.2493 -0.0547  0.1946  1017.7659  0.122012 -437.876997 -437.868670 -437.867726 -437.909777  30.746 -1619.873695 -1628.869037 -1637.758957 -1510.680854
67930    gdb_67931              CC12NC(=O)C1C2C=O       1.98627    1.880050    1.262290   4.8090   70.29 -0.2453 -0.0461  0.1992  1034.6172  0.122899 -437.888933 -437.880596 -437.879652 -437.922066  30.622 -1627.363643 -1636.352709 -1645.242629 -1518.392312
67931    gdb_67932              CC12OC(=N)C1C2C=O       2.21719    1.506340    1.059120   3.5095   72.82 -0.2519 -0.0355  0.2163  1142.8918  0.122347 -437.869442 -437.861055 -437.860110 -437.902710  30.839 -1615.132865 -1624.090556 -1632.979848 -1506.246248
67932    gdb_67933              CC12OC(=O)C1C2C=O       2.23470    1.507280    1.060250   4.2335   67.43 -0.2595 -0.0444  0.2152  1122.5184  0.110298 -457.772175 -457.763950 -457.763006 -457.805357  29.827 -1566.367886 -1574.538680 -1582.835604 -1464.164867
67933    gdb_67934              OC12CC(=O)C1C2C=O       2.14446    1.478620    1.035110   3.1082   68.44 -0.2498 -0.0437  0.2061  1130.8573  0.109866 -457.749858 -457.741540 -457.740596 -457.783115  30.604 -1552.363767 -1560.476204 -1568.773128 -1450.207812
67934    gdb_67935              CC12CC(=O)C1C=CC2       2.40857    1.706460    1.249060   2.9561   80.54 -0.2277 -0.0201  0.2076  1059.9145  0.159217 -385.918183 -385.910214 -385.909270 -385.950595  31.497 -1930.655685 -1942.542588 -1953.211496 -1801.739609
67935    gdb_67936              CC12CC(=O)C1N=CN2       2.48891    1.771230    1.288940   4.9311   72.97 -0.2229 -0.0279  0.1950  1002.9525  0.135944 -418.026426 -418.018499 -418.017555 -418.058876  30.535 -1701.370799 -1711.505697 -1720.988613 -1585.233316
67936    gdb_67937              CC12CC(=O)C1N=CO2       2.58709    1.755230    1.303620   3.5343   68.85 -0.2425 -0.0369  0.2056   981.6426  0.123839 -437.909185 -437.901594 -437.900649 -437.941364  28.984 -1640.071955 -1649.529143 -1658.418436 -1530.501981
67937    gdb_67938              CC12CC(=O)N1C=CC2       2.51983    1.758730    1.302210   3.5165   77.33 -0.2182 -0.0007  0.2175  1018.2765  0.148193 -401.979074 -401.971310 -401.970365 -402.011214  30.470 -1820.261164 -1831.387527 -1841.462811 -1697.551780
67938    gdb_67939              CC12CC(=O)N1C=NC2       2.54086    1.781600    1.304090   3.0597   73.10 -0.2477 -0.0145  0.2332   996.4197  0.136882 -418.037184 -418.029564 -418.028619 -418.069317  29.288 -1708.121541 -1718.449084 -1727.931373 -1591.785138
67939    gdb_67940              CC12CC=CC1C(=N)O2       2.42945    1.826050    1.305000   2.9270   77.91 -0.2504  0.0066  0.2570  1019.8808  0.148482 -401.971391 -401.963708 -401.962764 -402.003317  30.394 -1815.440013 -1826.617203 -1836.693115 -1692.596341
67940    gdb_67941              CC12CC=CC1C(=O)N2       2.42708    1.765790    1.276630   3.8607   77.05 -0.2315  0.0100  0.2415  1030.1443  0.148434 -401.991168 -401.983275 -401.982330 -402.023400  30.948 -1827.850258 -1838.895672 -1848.970956 -1705.198604
67941    gdb_67942              CC12CC=CC1C(=O)O2       2.43006    1.837550    1.310000   4.2274   72.70 -0.2500 -0.0038  0.2461   998.7975  0.136485 -421.876224 -421.868703 -421.867759 -421.908056  29.360 -1767.992802 -1778.383096 -1787.866012 -1651.827709
67942    gdb_67943              OC12CC(=O)C1C=CC2       2.46145    1.722610    1.264280   3.4256   73.52 -0.2305 -0.0228  0.2077  1013.7362  0.135342 -421.842452 -421.834682 -421.833738 -421.874772  30.484 -1746.800568 -1757.034613 -1766.517529 -1630.941699
67943    gdb_67944              CC12CC(=O)C1CC=C2       2.31069    1.771720    1.285500   2.7704   80.34 -0.2371 -0.0173  0.2197  1049.8238  0.159173 -385.918233 -385.910223 -385.909279 -385.950670  31.557 -1930.687061 -1942.548236 -1953.217144 -1801.786672
67944    gdb_67945              CC12CC(=O)C1NC=N2       2.54745    1.733230    1.285150   2.3519   72.98 -0.2248 -0.0290  0.1958  1004.9239  0.135996 -418.027412 -418.019435 -418.018491 -418.059911  30.619 -1701.989523 -1712.093046 -1721.575962 -1585.882788
67945    gdb_67946              CC12CC(=O)C1OC=N2       2.52585    1.784710    1.315970   2.0718   68.68 -0.2469 -0.0457  0.2012   979.6994  0.123889 -437.904990 -437.897368 -437.896424 -437.937371  28.969 -1637.439555 -1646.877290 -1655.767210 -1527.996338
67946    gdb_67947              CC12CC(=O)N1CC=C2       2.44296    1.835200    1.331490   3.6419   77.00 -0.2420  0.0038  0.2458  1006.0589  0.148582 -401.981457 -401.973792 -401.972848 -402.013326  30.255 -1821.756518 -1832.945004 -1843.020916 -1698.877079
67947    gdb_67948              CC12NC(=O)C1CC=C2       2.35836    1.804180    1.294010   3.6489   76.77 -0.2412  0.0037  0.2449  1026.0246  0.148616 -401.990285 -401.982447 -401.981503 -402.022388  30.835 -1827.296168 -1838.376094 -1848.452006 -1704.563565
67948    gdb_67949              CC12OC(=N)C1CC=C2       2.35436    1.852930    1.311650   2.9131   77.84 -0.2523 -0.0012  0.2512  1021.1944  0.148545 -401.971398 -401.963667 -401.962722 -402.003422  30.436 -1815.444405 -1826.591475 -1836.666760 -1692.662229
67949    gdb_67950              CC12OC(=O)C1CC=C2       2.36532    1.855550    1.312690   4.3595   72.62 -0.2655 -0.0080  0.2575  1001.8349  0.136547 -421.875595 -421.868025 -421.867081 -421.907524  29.405 -1767.598099 -1777.957645 -1787.440561 -1651.493874
67950    gdb_67951              OC12CC(=O)C1CC=C2       2.35118    1.805470    1.288900   3.1028   73.11 -0.2384 -0.0203  0.2181  1003.0527  0.135735 -421.844633 -421.836996 -421.836052 -421.876638  30.254 -1748.169165 -1758.486668 -1767.969584 -1632.112631
67951    gdb_67952               CC12CC(=O)C1CCC2       2.29761    1.646740    1.209830   2.9120   81.81 -0.2347 -0.0165  0.2182  1115.8654  0.182978 -387.122563 -387.114156 -387.113211 -387.155596  33.103 -2058.563355 -2071.952514 -2083.806787 -1916.666000
67952    gdb_67953               CC12CC(=O)C1CCO2       2.34681    1.710690    1.281500   1.8620   74.76 -0.2373 -0.0265  0.2108  1050.7989  0.158705 -423.049419 -423.041222 -423.040278 -423.082283  31.769 -1876.331604 -1888.074807 -1898.743715 -1747.443138
67953    gdb_67954               CC12CC(=O)C1COC2       2.27474    1.732700    1.263080   3.1481   74.84 -0.2382 -0.0239  0.2143  1057.4295  0.159139 -423.044153 -423.035992 -423.035047 -423.077144  31.424 -1873.027141 -1884.792935 -1895.461216 -1744.218369
67954    gdb_67955               CC12CC(=O)C1OCC2       2.25345    1.759870    1.283770   3.5640   74.53 -0.2274 -0.0324  0.1949  1051.9443  0.159091 -423.040507 -423.032347 -423.031403 -423.073401  31.550 -1870.739243 -1882.505665 -1893.174573 -1741.869603
67955    gdb_67956               CC12CC(=O)C1OCO2       2.42601    1.755030    1.309120   2.4019   67.65 -0.2361 -0.0428  0.1932  1003.0348  0.134841 -458.967477 -458.959523 -458.958579 -459.000182  30.128 -1688.579028 -1698.696983 -1708.179899 -1572.705726
67956    gdb_67957               CC12CC(=O)N1CCC2       2.26608    1.788160    1.305000   3.7104   78.55 -0.2376  0.0151  0.2526  1058.2501  0.172416 -403.189654 -403.181522 -403.180577 -403.222192  31.867 -1952.059390 -1964.731934 -1975.993211 -1816.228792
67957    gdb_67958               CC12CCCC1C(=N)O2       2.21526    1.834840    1.307730   2.9358   79.41 -0.2564  0.0312  0.2876  1060.1586  0.172452 -403.182591 -403.174559 -403.173615 -403.214825  31.966 -1947.627294 -1960.362589 -1971.624493 -1811.605933
67958    gdb_67959               CC12CCCC1C(=O)N2       2.22709    1.772750    1.280170   3.8467   78.47 -0.2395  0.0373  0.2768  1069.2468  0.172485 -403.201255 -403.193049 -403.192105 -403.233727  32.445 -1959.339122 -1971.965230 -1983.227134 -1823.467108
67959    gdb_67960               CC12CCCC1C(=O)O2       2.22035    1.843950    1.310740   4.2935   74.20 -0.2641  0.0142  0.2783  1039.8705  0.160482 -423.087042 -423.079173 -423.078228 -423.119184  30.924 -1899.940375 -1911.889401 -1922.557682 -1770.598847
67960    gdb_67961               CC12CCNC1C(=N)O2       2.23887    1.857160    1.317170   3.8705   76.08 -0.2360  0.0226  0.2586  1037.0441  0.161170 -419.217560 -419.209635 -419.208691 -419.249749  31.331 -1820.966485 -1832.879743 -1843.548651 -1691.294260
67961    gdb_67962               CC12CCNC1C(=O)O2       2.24276    1.866920    1.320690   5.1256   70.79 -0.2401  0.0060  0.2461  1016.7438  0.149233 -439.121816 -439.114066 -439.113122 -439.153882  30.290 -1773.157201 -1784.291721 -1794.367633 -1650.145357
67962    gdb_67963               CC12CCOC1C(=N)N2       2.29489    1.811980    1.309500   4.3053   76.70 -0.2315  0.0297  0.2613  1039.4697  0.160521 -419.209794 -419.201660 -419.200716 -419.242154  31.912 -1816.093250 -1827.875359 -1838.544267 -1686.528329
67963    gdb_67964               CC12CCOC1C(=N)O2       2.27503    1.877590    1.329410   3.4004   72.55 -0.2570  0.0147  0.2717  1014.6109  0.148511 -439.096828 -439.089026 -439.088082 -439.128972  30.376 -1757.477006 -1768.578896 -1778.654808 -1634.514108
67964    gdb_67965               CC12CCOC1C(=O)N2       2.29366    1.807780    1.299670   4.6464   71.51 -0.2320  0.0224  0.2544  1024.6069  0.148498 -439.115869 -439.107879 -439.106935 -439.148277  30.897 -1769.425405 -1780.409323 -1790.485235 -1646.628169
67965    gdb_67966               CC12CCOC1C(=O)O2       2.27825    1.885420    1.332340   4.2748   67.27 -0.2539 -0.0030  0.2509   994.8863  0.136504 -459.000118 -458.992465 -458.991521 -459.032184  29.374 -1709.061550 -1719.368385 -1728.851301 -1592.787269
67966    gdb_67967               CC12COCC1C(=N)O2       2.29205    1.864370    1.320490   3.2071   72.60 -0.2616  0.0245  0.2861  1016.1071  0.148585 -439.097962 -439.090192 -439.089248 -439.130043  30.220 -1758.188602 -1769.310571 -1779.386483 -1635.186170
67967    gdb_67968               CC12COCC1C(=O)N2       2.30540    1.809490    1.298970   4.0504   71.60 -0.2457  0.0290  0.2747  1022.0074  0.148593 -439.117551 -439.109607 -439.108663 -439.149818  30.711 -1770.480875 -1781.493658 -1791.569570 -1647.595161
67968    gdb_67969               CC12COCC1C(=O)O2       2.29701    1.874710    1.324690   4.5428   67.43 -0.2670  0.0070  0.2740   995.5203  0.136584 -459.001897 -458.994287 -458.993343 -459.033896  29.184 -1710.177888 -1720.511706 -1729.994622 -1593.861565
67969    gdb_67970               OC12CC(=O)C1CCC2       2.22822    1.740350    1.274510   3.2186   74.46 -0.2360 -0.0215  0.2145  1050.3663  0.159167 -423.051217 -423.043084 -423.042140 -423.083882  32.086 -1877.459865 -1889.243229 -1899.912137 -1748.446524
67970    gdb_67971               OC12CC(=O)C1COC2       2.30752    1.765550    1.286300   3.1132   67.65 -0.2417 -0.0279  0.2138  1006.5526  0.135282 -458.967294 -458.959370 -458.958426 -458.999982  30.401 -1688.464194 -1698.600975 -1708.083891 -1572.580225
67971    gdb_67972               OC12CC(=O)C1OCC2       2.29381    1.789610    1.303990   4.0653   67.31 -0.2303 -0.0357  0.1946  1001.0975  0.135318 -458.964275 -458.956393 -458.955449 -458.996758  30.481 -1686.569744 -1696.732880 -1706.215796 -1570.557136
67972    gdb_67973             CC12CC(=O)C3C1CC23       3.07684    1.625300    1.232380   3.2471   79.59 -0.2303 -0.0090  0.2213  1037.4928  0.160437 -385.879459 -385.872145 -385.871201 -385.910881  29.931 -1906.356027 -1918.653948 -1929.322856 -1776.818716
67973    gdb_67974             CC12CC(=O)C3C1CN23       3.17853    1.653530    1.261460   3.4946   76.14 -0.2391 -0.0230  0.2161  1006.5071  0.148468 -401.905275 -401.898005 -401.897061 -401.936711  29.349 -1773.951628 -1785.387979 -1795.463891 -1650.800476
67974    gdb_67975             CC12CC(=O)C3C1OC23       3.19792    1.617400    1.229880   2.1485   71.81 -0.2334 -0.0227  0.2107  1002.8845  0.135666 -421.789774 -421.782588 -421.781644 -421.821136  28.936 -1713.744649 -1724.345159 -1733.828075 -1597.284626
67975    gdb_67976             CC12NC(=O)C3C1CC23       3.09948    1.683760    1.264480   3.9457   75.92 -0.2356  0.0163  0.2519  1004.6566  0.149312 -401.943205 -401.936020 -401.935076 -401.974356  29.519 -1797.753044 -1809.242734 -1819.318646 -1674.423053
67976    gdb_67977             CC12NC(=O)C3C1NC23       3.18048    1.674620    1.262280   2.4906   72.28 -0.2283  0.0078  0.2361   985.9293  0.137716 -417.976078 -417.968971 -417.968027 -418.007196  28.916 -1669.776976 -1680.426431 -1689.909347 -1552.803651
67977    gdb_67978             CC12NC(=O)C3C1OC23       3.20880    1.676930    1.261120   2.8704   68.41 -0.2381  0.0022  0.2404   970.4348  0.124486 -437.852803 -437.845731 -437.844787 -437.883916  28.531 -1604.691743 -1614.474608 -1623.364528 -1494.452844
67978    gdb_67979             CC12OC(=N)C3C1CC23       3.09172    1.738190    1.291900   3.1830   77.55 -0.2516  0.0233  0.2750   996.3226  0.149354 -401.928208 -401.921149 -401.920205 -401.959320  28.981 -1788.342292 -1799.911048 -1809.986960 -1664.987827
67979    gdb_67980             CC12OC(=N)C3C1NC23       3.16669    1.730740    1.290140   1.7008   73.97 -0.2445  0.0132  0.2576   977.4522  0.137744 -417.959630 -417.952670 -417.951725 -417.990676  28.344 -1659.455708 -1670.197407 -1679.679696 -1542.437202
67980    gdb_67981             CC12OC(=N)C3C1OC23       3.19097    1.733320    1.288250   1.8754   70.00 -0.2515  0.0076  0.2591   962.2099  0.124503 -437.835634 -437.828708 -437.827764 -437.866676  27.964 -1593.918041 -1603.792522 -1612.682442 -1483.634589
67981    gdb_67982             CC12OC(=O)C3C1CC23       3.10564    1.737650    1.293970   4.4590   71.85 -0.2605  0.0053  0.2658   976.2357  0.137203 -421.828825 -421.821912 -421.820968 -421.859871  28.017 -1738.249503 -1749.021323 -1758.504239 -1621.591188
67982    gdb_67983             CC12OC(=O)C3C1NC23       3.18217    1.729120    1.291670   3.2391   68.29 -0.2442 -0.0053  0.2389   957.6543  0.125552 -437.859743 -437.852923 -437.851979 -437.890727  27.410 -1609.046655 -1618.987653 -1627.877573 -1498.726808
67983    gdb_67984             CC12OC(=O)C3C1OC23       3.20697    1.731760    1.289840   2.5823   64.44 -0.2539 -0.0113  0.2426   942.4146  0.112301 -457.735597 -457.728809 -457.727864 -457.766579  27.036 -1543.414861 -1552.487386 -1560.783683 -1439.831323
67984    gdb_67985             OC12CC(=O)C3C1CC23       3.19941    1.636640    1.252920   2.5530   72.25 -0.2353 -0.0143  0.2210   984.8778  0.136942 -421.806289 -421.799283 -421.798339 -421.837407  28.706 -1724.107960 -1734.821422 -1744.304338 -1607.494825
67985    gdb_67986             OC12CC(=O)C3C1NC23       3.27542    1.640570    1.254700   2.3447   68.32 -0.2345 -0.0227  0.2118   963.7457  0.125724 -437.841939 -437.835247 -437.834303 -437.872834  27.591 -1597.874485 -1607.895804 -1616.785724 -1487.498789
67986    gdb_67987             OC12CC(=O)C3C1OC23       3.22968    1.646800    1.246070   2.1159   64.61 -0.2382 -0.0283  0.2099   953.6670  0.111853 -457.710126 -457.703141 -457.702196 -457.741352  27.864 -1527.431580 -1536.380485 -1544.676782 -1424.001154
67987    gdb_67988             CC12CC(=O)C3CC1C23       2.87252    1.663550    1.261270   3.1004   78.53 -0.2319 -0.0081  0.2238  1034.4627  0.160340 -385.896810 -385.889328 -385.888383 -385.928420  30.365 -1917.243935 -1929.436435 -1940.104716 -1787.824597
67988    gdb_67989             CC12CC(=O)C3CC1N23       2.92477    1.703970    1.281510   2.8535   74.99 -0.2404 -0.0219  0.2184  1006.9257  0.148497 -401.941278 -401.933855 -401.932911 -401.972904  29.631 -1796.543834 -1807.884177 -1817.960089 -1673.511910
67989    gdb_67990             CC12CC(=O)C3CN1C23       2.98010    1.668650    1.278580   1.5610   74.82 -0.2341 -0.0177  0.2164  1008.1927  0.148429 -401.934438 -401.927039 -401.926095 -401.966018  29.646 -1792.251673 -1803.607076 -1813.682988 -1669.190883
67990    gdb_67991             CC12CC(=O)C3OC1C23       3.00830    1.680520    1.290730   3.6846   71.25 -0.2361 -0.0239  0.2122   989.2916  0.136028 -421.808640 -421.801355 -421.800411 -421.840174  28.976 -1725.583234 -1736.121620 -1745.604536 -1609.231143
67991    gdb_67992             CC12CC(=O)N3CC1C23       3.06856    1.688020    1.290680   4.0883   74.88 -0.2396 -0.0087  0.2308   999.6158  0.148557 -401.932962 -401.925617 -401.924672 -401.964509  29.447 -1791.325469 -1802.714758 -1812.790042 -1668.243972
67992    gdb_67993             CC12NC(=O)C3CC1C23       2.90971    1.744350    1.295450   3.9925   75.34 -0.2273  0.0299  0.2573   998.3133  0.149397 -401.962810 -401.955464 -401.954520 -401.994147  29.859 -1810.055358 -1821.444019 -1831.519931 -1686.842083
67993    gdb_67994             CC12NC(=O)C3OC1C23       3.03702    1.765470    1.322600   4.5967   68.29 -0.2261  0.0072  0.2332   954.6866  0.125142 -437.872268 -437.865206 -437.864262 -437.903398  28.332 -1616.906205 -1626.695346 -1635.585266 -1506.677974
67994    gdb_67995             CC12NC(=O)N3CC1C23       3.07930    1.775910    1.329310   5.0151   71.51 -0.2269  0.0265  0.2534   963.3964  0.137434 -417.994614 -417.987362 -417.986418 -418.025917  29.052 -1681.408483 -1691.966949 -1701.449865 -1564.551247
67995    gdb_67996             CC12OC(=N)C3CC1C23       2.82638    1.831360    1.328340   3.2078   76.65 -0.2419  0.0272  0.2692   988.2327  0.149301 -401.941245 -401.934037 -401.933093 -401.972523  29.307 -1796.523126 -1807.998384 -1818.074296 -1673.272829
67996    gdb_67997             CC12OC(=N)C3NC1C23       2.88746    1.846520    1.344080   3.8748   73.10 -0.2267  0.0179  0.2446   964.4917  0.137603 -417.967581 -417.960482 -417.959538 -417.998759  28.767 -1664.445032 -1675.099507 -1684.582423 -1547.509358
67997    gdb_67998             CC12OC(=N)C3OC1C23       2.94548    1.852850    1.354600   3.7861   69.64 -0.2364  0.0044  0.2408   945.1601  0.124843 -437.849816 -437.842827 -437.841883 -437.880961  27.933 -1602.817373 -1612.652322 -1621.542242 -1492.598555
67998    gdb_67999             CC12OC(=O)C3CC1C23       2.85463    1.831040    1.333450   4.4185   71.30 -0.2584  0.0111  0.2695   967.6331  0.137118 -421.842956 -421.835890 -421.834945 -421.874168  28.358 -1747.116833 -1757.792644 -1767.274932 -1630.562684
67999    gdb_68000             CC12OC(=O)C3NC1C23       2.91782    1.845890    1.349420   5.2285   67.72 -0.2355  0.0026  0.2381   944.0507  0.125392 -437.868503 -437.861540 -437.860595 -437.899623  27.842 -1614.543634 -1624.394898 -1633.284190 -1504.309128
68000    gdb_68001             CC12OC(=O)C3OC1C23       2.97101    1.854100    1.359790   4.8036   64.28 -0.2494 -0.0118  0.2376   925.0422  0.112675 -457.749782 -457.742940 -457.741996 -457.780857  26.972 -1552.316076 -1561.354716 -1569.651640 -1448.790897
68001    gdb_68002             CC12OC(=O)N3CC1C23       3.02008    1.859210    1.366340   4.9937   67.54 -0.2540  0.0090  0.2629   934.4435  0.125152 -437.874001 -437.867057 -437.866113 -437.905158  27.491 -1617.993678 -1627.856865 -1636.746785 -1507.782390
68002    gdb_68003             OC12CC(=O)C3CC1C23       2.92231    1.681410    1.273640   3.0860   71.08 -0.2332 -0.0127  0.2205   983.6851  0.136634 -421.817731 -421.810555 -421.809611 -421.849047  29.242 -1731.287918 -1741.894703 -1751.377619 -1614.799030
68003    gdb_68004             OC12CC(=O)C3NC1C23       2.99237    1.694370    1.293950   3.3096   67.37 -0.2275 -0.0162  0.2113   957.9669  0.125087 -437.846850 -437.839786 -437.838842 -437.878085  28.671 -1600.956182 -1610.744067 -1619.633987 -1490.793839
68004    gdb_68005             OC12CC(=O)C3OC1C23       3.06053    1.698910    1.303170   3.0647   63.82 -0.2408 -0.0289  0.2119   938.7525  0.112378 -457.728484 -457.721533 -457.720589 -457.759695  27.793 -1538.951390 -1547.921631 -1556.218555 -1435.511551
68005    gdb_68006             OC12CC(=O)N3CC1C23       3.12098    1.709910    1.304480   4.1284   67.47 -0.2426 -0.0135  0.2291   948.0781  0.124869 -437.853075 -437.846046 -437.845101 -437.884322  28.300 -1604.862425 -1614.672273 -1623.561566 -1494.707613
68006    gdb_68007           CC12CC(C)(C1)C(=N)O2       2.77014    1.605360    1.221740   3.0200   80.77 -0.2517  0.0355  0.2871  1090.9503  0.171007 -403.163462 -403.155063 -403.154119 -403.195760  33.444 -1935.623674 -1948.128673 -1959.390577 -1799.642474
68007    gdb_68008           CC12CC(C)(C1)C(=O)C2       2.76286    1.514080    1.173650   2.9825   82.88 -0.2303 -0.0025  0.2278  1132.2771  0.182292 -387.119653 -387.111031 -387.110087 -387.152222  34.259 -2056.737304 -2069.991549 -2081.846449 -1914.548784
68008    gdb_68009           CC12CC(C)(C1)C(=O)N2       2.76999    1.570840    1.203430   3.7137   79.45 -0.2350  0.0240  0.2590  1098.0292  0.171049 -403.179095 -403.170578 -403.169634 -403.211485  33.831 -1945.433522 -1957.864476 -1969.126380 -1809.510053
68009    gdb_68010           CC12CC(C)(C1)C(=O)O2       2.78591    1.608270    1.226940   4.3114   75.49 -0.2575  0.0176  0.2752  1071.6459  0.158797 -423.065098 -423.056800 -423.055856 -423.097409  32.510 -1886.170317 -1897.850142 -1908.519050 -1756.934839
68010    gdb_68011           CC12CC(C)(O1)C(=O)C2       2.76681    1.596400    1.216810   2.8861   75.66 -0.2275 -0.0143  0.2132  1076.6104  0.157617 -423.042350 -423.033800 -423.032856 -423.074991  33.244 -1871.895743 -1883.417435 -1894.086343 -1742.867342
68011    gdb_68012           CC12CC(N)(C1)C(=O)O2       2.79120    1.627540    1.237760   3.2087   71.80 -0.2387  0.0157  0.2543  1042.6756  0.147857 -439.109515 -439.101181 -439.100237 -439.142319  32.105 -1765.438213 -1776.206268 -1786.282180 -1642.889471
68012    gdb_68013           CC12CC(O)(C1)C(=N)O2       2.91622    1.609720    1.244510   2.5432   73.48 -0.2600  0.0261  0.2861  1035.7226  0.147786 -439.091663 -439.083768 -439.082823 -439.123413  31.913 -1754.235922 -1765.279453 -1775.354738 -1631.025785
68013    gdb_68014           CC12CC(O)(C1)C(=O)C2       2.91735    1.518170    1.196550   2.7312   75.64 -0.2470 -0.0158  0.2312  1076.0955  0.159148 -423.048211 -423.040136 -423.039192 -423.080178  32.603 -1875.573573 -1887.393332 -1898.062240 -1746.122231
68014    gdb_68015           CC12CC(O)(C1)C(=O)N2       2.92132    1.575880    1.226600   3.6279   72.16 -0.2492  0.0149  0.2641  1042.2753  0.147901 -439.107576 -439.099594 -439.098650 -439.139354  32.236 -1764.221473 -1775.210411 -1785.286323 -1641.028906
68015    gdb_68016           CC12CC(O)(C1)C(=O)O2       2.91565    1.618290    1.249990   3.3737   68.26 -0.2715  0.0075  0.2790  1016.4869  0.135611 -458.991712 -458.983919 -458.982974 -459.023455  30.956 -1703.786709 -1714.005693 -1723.487981 -1587.309743
68016    gdb_68017             CC12CC(O)(C1)CC2=O       2.78501    1.534740    1.185040   2.1624   75.41 -0.2371 -0.0080  0.2291  1077.6706  0.158697 -423.044639 -423.036296 -423.035352 -423.076964  33.115 -1873.332111 -1884.983698 -1895.652606 -1744.105417
68017    gdb_68018           OC12CC(O)(C1)C(=O)C2       2.93878    1.538090    1.207440   2.3461   68.19 -0.2537 -0.0211  0.2326  1022.4695  0.135445 -458.971574 -458.963747 -458.962803 -459.003331  31.537 -1691.149933 -1701.347581 -1710.830497 -1574.681752
68018    gdb_68019            CC12CC(C)(C1)C1CC21       2.48927    1.722710    1.292910   0.1313   89.14 -0.2465  0.0965  0.3429  1105.9075  0.206789 -351.132090 -351.123875 -351.122931 -351.163885  34.666 -2200.874866 -2216.162240 -2229.203132 -2045.085716
68019    gdb_68020            CC12CC(C)(C1)C1NC21       2.55054    1.729090    1.305880   1.4273   85.70 -0.2222  0.0879  0.3101  1081.4259  0.195320 -367.173436 -367.165328 -367.164384 -367.205194  33.893 -2078.215682 -2092.681019 -2105.128915 -1928.780688
68020    gdb_68021            CC12CC(C)(C1)C1OC21       2.58808    1.730980    1.313280   1.8180   81.45 -0.2486  0.0849  0.3335  1062.2423  0.182508 -387.057335 -387.049293 -387.048348 -387.089093  33.200 -2017.632198 -2031.250398 -2043.104671 -1874.934769
68021    gdb_68022            CC12CC(C)(C1)N1CC21       2.62004    1.729120    1.326140   1.4100   85.75 -0.2253  0.0930  0.3184  1072.4611  0.195032 -367.171923 -367.163829 -367.162884 -367.203646  33.839 -2077.266261 -2091.740383 -2104.187652 -1927.809304
68022    gdb_68023            CC12CC(C)(O1)C1CC21       2.52224    1.841100    1.371890   1.5197   81.79 -0.2448  0.0935  0.3383  1039.4786  0.182413 -387.065401 -387.057330 -387.056386 -387.097155  33.422 -2022.693685 -2036.293688 -2048.148588 -1879.993746
68023    gdb_68024            CC12CC(C)(O1)C1NC21       2.55205    1.852730    1.377080   2.8775   78.51 -0.2253  0.0799  0.3052  1020.3710  0.170683 -403.097062 -403.089076 -403.088132 -403.128795  32.728 -1893.957076 -1906.721237 -1917.983141 -1757.621334
68024    gdb_68025            CC12CC(C)(O1)C1OC21       2.58644    1.856320    1.384590   2.9054   74.39 -0.2409  0.0804  0.3213  1001.6057  0.157900 -422.979687 -422.971787 -422.970842 -423.011399  31.986 -1832.574146 -1844.503720 -1855.172000 -1702.962790
68025    gdb_68026            CC12CC(O)(C1)C1CC21       2.52426    1.749870    1.309930   1.3689   81.49 -0.2438  0.0782  0.3220  1052.4492  0.183334 -387.057987 -387.050106 -387.049161 -387.089472  33.419 -2018.041334 -2031.760563 -2043.614835 -1875.172595
68026    gdb_68027            CC12CC(O)(C1)C1CN21       2.65226    1.759010    1.344030   1.9667   78.16 -0.2275  0.0722  0.2997  1018.9621  0.171519 -403.096866 -403.089100 -403.088156 -403.128278  32.623 -1893.834085 -1906.736297 -1917.998201 -1757.296911
68027    gdb_68028            CC12CC(O)(C1)C1NC21       2.58814    1.756290    1.323440   1.6346   78.05 -0.2260  0.0783  0.3043  1027.9464  0.171822 -403.099088 -403.091309 -403.090365 -403.130536  32.664 -1895.228410 -1908.122465 -1919.384369 -1758.713827
68028    gdb_68029            CC12CC(O)(C1)C1OC21       2.62684    1.758820    1.331260   2.6854   73.85 -0.2528  0.0705  0.3233  1008.8177  0.159010 -422.982582 -422.974877 -422.973933 -423.014017  31.960 -1834.390785 -1846.442722 -1857.111630 -1704.605608
68029    gdb_68030            OC12CC(O)(C1)C1CC21       2.56218    1.776340    1.326430   1.8926   74.00 -0.2419  0.0730  0.3149   999.7825  0.159704 -422.982557 -422.974961 -422.974017 -423.013786  32.275 -1834.375097 -1846.495433 -1857.164341 -1704.460654
68030    gdb_68031            OC12CC(O)(C1)C1NC21       2.62853    1.782930    1.340510   1.8256   70.56 -0.2311  0.0731  0.3041   975.2969  0.148175 -439.023344 -439.015850 -439.014905 -439.054535  31.519 -1711.365135 -1722.660297 -1732.735582 -1587.804220
68031    gdb_68032            OC12CC(O)(C1)C1OC21       2.66848    1.786190    1.348830   3.3420   66.41 -0.2555  0.0647  0.3202   956.2028  0.135369 -458.906385 -458.898985 -458.898041 -458.937535  30.792 -1650.243248 -1660.708844 -1670.191760 -1533.394170
68032    gdb_68033            CC12CC(C)(O1)C2(C)C       1.99511    1.692750    1.385440   1.6498   86.27 -0.2266  0.0811  0.3077  1136.6927  0.202274 -388.250793 -388.240642 -388.239698 -388.284678  39.240 -2138.686214 -2152.758103 -2165.798995 -1983.952535
68033    gdb_68034            CC1(C)C2(C)CC1(O)C2       2.01902    1.655650    1.360740   1.2215   86.02 -0.2515  0.0782  0.3297  1132.9522  0.203606 -388.252157 -388.242077 -388.241133 -388.286387  38.938 -2139.542136 -2153.658579 -2166.699471 -1985.024948
68034    gdb_68035            CC1(C)C2(O)CC1(O)C2       2.03664    1.689850    1.384160   2.2625   78.55 -0.2416  0.0688  0.3105  1080.4579  0.180077 -424.176050 -424.166222 -424.165278 -424.210083  37.777 -1955.451076 -1967.947918 -1979.802818 -1813.925206
68035    gdb_68036            CC1(O)C2(C)CC1(C)C2       2.07936    1.642300    1.360120   1.3315   86.48 -0.2465  0.0695  0.3160  1136.3637  0.203354 -388.259296 -388.249309 -388.248365 -388.292938  39.032 -2144.021923 -2158.196724 -2171.237616 -1989.135759
68036    gdb_68037            CC12CC(C)(O1)C2(C)O       2.05744    1.709750    1.404290   1.6446   79.35 -0.2275  0.0684  0.2959  1089.7877  0.178574 -424.182895 -424.172978 -424.172034 -424.216505  38.124 -1959.746375 -1972.187368 -1984.042268 -1817.955069
68037    gdb_68038            CC1(O)C2(O)CC1(O)C2       2.10340    1.708740    1.404580   1.1796   71.22 -0.2465  0.0599  0.3064  1032.7886  0.156620 -460.110762 -460.101431 -460.100487 -460.143821  36.453 -1778.149035 -1789.180016 -1799.848924 -1649.126910
68038    gdb_68039            CC12CC(C)(C1)C2(C)C       2.00206    1.621730    1.337160   0.0853   93.52 -0.2689  0.0805  0.3494  1186.4744  0.226989 -352.325032 -352.314652 -352.313707 -352.359614  40.164 -2321.605087 -2337.311010 -2351.537267 -2154.193844
68039    gdb_68040            CC12CC(O)(C1)C2(C)O       2.09796    1.676470    1.385190   1.1490   78.86 -0.2527  0.0699  0.3226  1082.6332  0.179954 -424.186399 -424.176688 -424.175744 -424.219829  37.785 -1961.945167 -1974.515427 -1986.370327 -1820.040909
68040    gdb_68041            CC12CC(C)(C1)C21CC1       2.08968    1.792860    1.268030   0.1170   91.05 -0.2603  0.0891  0.3494  1142.4231  0.204764 -351.104426 -351.095324 -351.094380 -351.137316  36.429 -2183.515457 -2198.246231 -2211.287123 -2028.413430
68041    gdb_68042            CC12CC(C)(C1)C21CN1       2.12536    1.804540    1.275270   1.5052   87.31 -0.2336  0.0737  0.3074  1118.6958  0.193705 -367.147437 -367.138476 -367.137532 -367.180266  35.478 -2061.901075 -2075.831147 -2088.279043 -1913.138144
68042    gdb_68043            CC12CC(C)(C1)C21CO1       2.14781    1.814460    1.277730   1.6867   83.54 -0.2484  0.0945  0.3429  1101.4451  0.181071 -387.031794 -387.022927 -387.021983 -387.064597  34.716 -2001.604990 -2014.705496 -2026.560396 -1859.563308
68043    gdb_68044            CC12CC(C)(O1)C21CC1       2.04224    1.890760    1.289750   1.6317   83.81 -0.2243  0.0877  0.3120  1102.2957  0.180023 -387.021534 -387.012460 -387.011516 -387.054527  35.555 -1995.166748 -2008.137359 -2019.992259 -1853.244293
68044    gdb_68045            CC12CC(C)(O1)C21CN1       2.06814    1.900800    1.294180   1.4116   80.18 -0.2332  0.0696  0.3029  1080.4062  0.168941 -403.063813 -403.054904 -403.053960 -403.096701  34.586 -1873.093030 -1885.277999 -1896.539903 -1737.482060
68045    gdb_68046            CC12CC(C)(O1)C21CO1       2.08326    1.909800    1.295080   0.0551   76.49 -0.2407  0.0860  0.3267  1064.1592  0.156304 -422.947714 -422.938915 -422.937971 -422.980546  33.798 -1812.510801 -1823.876244 -1834.545152 -1683.602254
68046    gdb_68047            CC12CC(O)(C1)C21CC1       2.10810    1.833620    1.288360   1.3946   83.66 -0.2512  0.0797  0.3308  1089.3613  0.181391 -387.031024 -387.022214 -387.021269 -387.063668  35.170 -2001.121808 -2014.258082 -2026.112354 -1858.980352
68047    gdb_68048            CC12CC(O)(C1)C21CN1       2.12905    1.846020    1.292120   1.9629   79.64 -0.2339  0.0658  0.2997  1067.3993  0.170428 -403.074169 -403.065567 -403.064623 -403.106668  34.123 -1879.591513 -1891.969128 -1903.231032 -1743.736442
68048    gdb_68049            CC12CC(O)(C1)C21CO1       2.16087    1.857710    1.297040   2.5487   76.12 -0.2499  0.0757  0.3257  1049.2065  0.157618 -422.956559 -422.948006 -422.947061 -422.989054  33.472 -1818.061118 -1829.580928 -1840.249209 -1688.941101
68049    gdb_68050            OC12CC(O)(C1)C21CC1       2.12586    1.876850    1.308690   2.4522   76.29 -0.2455  0.0682  0.3137  1037.0067  0.157811 -422.954568 -422.945981 -422.945037 -422.987064  34.025 -1816.811747 -1828.310222 -1838.979130 -1687.692358
68050    gdb_68051            OC12CC(O)(C1)C21CN1       2.15115    1.886700    1.312810   1.6580   72.26 -0.2357  0.0601  0.2958  1015.0251  0.147004 -438.998069 -438.989779 -438.988835 -439.030278  32.883 -1695.504845 -1706.300510 -1716.376422 -1572.582735
68051    gdb_68052            OC12CC(O)(C1)C21CO1       2.17513    1.900570    1.315720   3.5333   68.75 -0.2490  0.0634  0.3124   998.3354  0.134021 -458.878265 -458.869995 -458.869050 -458.910495  32.308 -1632.597695 -1642.517358 -1651.999646 -1516.426327
68052    gdb_68053             CC12CC(C)(C1)C2C#C       1.94299    1.789190    1.117050   0.6258   90.27 -0.2485  0.0468  0.2953  1183.3747  0.180666 -349.890518 -349.881285 -349.880341 -349.923741  36.305 -2049.628882 -2062.500346 -2074.355246 -1908.106777
68053    gdb_68054             CC12CC(C)(C1)C2C#N       1.94181    1.815810    1.126600   4.1015   84.64 -0.2943  0.0268  0.3212  1155.1316  0.170484 -365.999392 -365.990533 -365.989589 -366.032434  34.170 -1969.344125 -1981.561098 -1992.823002 -1834.085815
68054    gdb_68055             CC12CC(C)(N1)C2C#N       2.00527    1.825340    1.145160   5.3436   81.40 -0.2500  0.0272  0.2771  1127.1097  0.158814 -382.034589 -382.025789 -382.024845 -382.067622  33.591 -1842.826388 -1854.191204 -1864.860112 -1713.939805
68055    gdb_68056             CC12CC(C)(O1)C2C#C       2.05970    1.809840    1.157750   1.7443   82.89 -0.2354  0.0413  0.2768  1127.1204  0.155768 -385.807975 -385.798779 -385.797835 -385.841254  35.445 -1861.499173 -1872.616123 -1883.285031 -1733.127147
68056    gdb_68057             CC12CC(C)(O1)C2C#N       2.05963    1.839910    1.168200   4.7904   77.46 -0.2551  0.0202  0.2752  1098.7472  0.145521 -401.915965 -401.907144 -401.906200 -401.949045  33.340 -1780.659699 -1791.122784 -1801.198696 -1658.540172
68057    gdb_68058             CC12CC(O)(C1)C2C#C       1.99295    1.797240    1.132070   1.8638   82.63 -0.2497  0.0475  0.2972  1130.9776  0.157146 -385.815852 -385.806891 -385.805947 -385.848841  35.106 -1866.442062 -1877.706476 -1888.375384 -1737.888058
68058    gdb_68059             CC12CC(O)(C1)C2C#N       1.99216    1.826560    1.143280   4.9684   77.11 -0.2770  0.0272  0.3041  1102.0695  0.146887 -401.924284 -401.915663 -401.914719 -401.957148  33.009 -1785.879946 -1796.468533 -1806.544445 -1663.624878
68059    gdb_68060             OC12CC(O)(C1)C2C#C       2.04050    1.806710    1.146150   2.9641   75.08 -0.2475  0.0487  0.2962  1080.5673  0.133482 -421.737938 -421.729220 -421.728276 -421.770733  33.980 -1681.217093 -1690.856258 -1700.339174 -1565.656290
68060    gdb_68061             OC12CC(O)(C1)C2C#N       2.04195    1.837980    1.159250   5.9378   69.67 -0.2672  0.0279  0.2951  1050.7917  0.123153 -437.845947 -437.837544 -437.836600 -437.878659  31.909 -1600.389541 -1609.337192 -1618.227112 -1491.154029
68061    gdb_68062             CC12CC(C)(C1)C2C=O       2.06655    1.722690    1.154830   2.4718   84.42 -0.2433 -0.0258  0.2176  1156.2037  0.180812 -387.064615 -387.055458 -387.054514 -387.098086  34.992 -2022.200463 -2035.118991 -2046.973891 -1880.577957
68062    gdb_68063             CC12CC(C)(C1)N2C=O       2.26811    1.686650    1.157150   3.9124   81.85 -0.2304  0.0167  0.2471  1129.3232  0.169363 -403.121089 -403.112090 -403.111146 -403.154291  34.289 -1909.034235 -1921.162729 -1932.424633 -1773.620303
68063    gdb_68064             CC12CC(C)(O1)C2C=O       2.03978    1.654600    1.096760   2.9478   77.46 -0.2303 -0.0272  0.2032  1163.4112  0.155954 -422.985441 -422.976291 -422.975347 -423.019132  34.296 -1836.184833 -1847.330020 -1857.998928 -1707.815317
68064    gdb_68065             CC12CC(O)(C1)C2C=O       2.09550    1.756170    1.172010   2.6897   76.67 -0.2441 -0.0254  0.2187  1100.7569  0.157293 -422.991141 -422.982235 -422.981291 -423.024439  33.801 -1839.761634 -1851.059934 -1861.728842 -1711.145507
68065    gdb_68066             OC12CC(O)(C1)C2C=O       2.01963    1.656040    1.091440   5.4368   69.91 -0.2427 -0.0227  0.2199  1115.6055  0.133679 -458.912416 -458.903747 -458.902803 -458.945708  32.800 -1654.027755 -1663.697041 -1673.179957 -1538.522801
68066    gdb_68067             CC12CC(C)(C1)C=CC2       2.55501    1.660670    1.217170   0.1687   90.46 -0.2294  0.0256  0.2551  1135.8161  0.206575 -351.169697 -351.161262 -351.160318 -351.201639  35.242 -2224.473597 -2239.622919 -2252.663811 -2068.776691
68067    gdb_68068             CC12CC(C)(C1)N=CO2       2.86477    1.680160    1.284810   2.0141   78.86 -0.2443  0.0224  0.2667  1049.6959  0.171304 -403.164159 -403.156121 -403.155177 -403.195890  32.731 -1936.061048 -1948.792578 -1960.054482 -1799.724050
68068    gdb_68069             CC12CC(C)(O1)C=CC2       2.54693    1.793980    1.276340   1.4946   83.00 -0.2296  0.0137  0.2432  1072.5335  0.182098 -387.098046 -387.089714 -387.088770 -387.130007  34.121 -2043.178717 -2056.614939 -2068.469839 -1900.608672
68069    gdb_68070             CC12CC(O)(C1)C=CC2       2.58624    1.683460    1.231000   1.3979   82.84 -0.2325  0.0192  0.2517  1083.1278  0.182917 -387.096089 -387.087907 -387.086963 -387.127822  34.141 -2041.950682 -2055.481031 -2067.335931 -1899.237565
68070    gdb_68071             CC12CC(O)(C1)CC=C2       2.59397    1.682130    1.231480   1.2757   83.13 -0.2343  0.0204  0.2547  1083.3516  0.183076 -387.097468 -387.089301 -387.088357 -387.129194  34.067 -2042.816016 -2056.355778 -2068.210678 -1900.098507
68071    gdb_68072             OC12CC(O)(C1)C=CC2       2.62499    1.705540    1.245730   1.7853   75.50 -0.2373  0.0143  0.2516  1030.9680  0.159324 -423.022868 -423.014966 -423.014022 -423.054363  32.979 -1859.670612 -1871.598931 -1882.267839 -1729.923086
68072    gdb_68073              CC12CC(C)(C1)CCC2       2.37099    1.619120    1.176620   0.1322   92.16 -0.2702  0.0770  0.3472  1194.8427  0.230679 -352.376178 -352.367357 -352.366413 -352.408555  36.649 -2353.699663 -2370.383872 -2384.610756 -2184.904762
68073    gdb_68074              CC12CC(C)(C1)COC2       2.47772    1.644990    1.208110   1.3689   85.39 -0.2437  0.0814  0.3252  1140.1753  0.206363 -388.294716 -388.286010 -388.285066 -388.327126  35.216 -2166.248292 -2181.226932 -2194.267824 -2010.589037
68074    gdb_68075              CC12CC(C)(C1)OCC2       2.54541    1.626920    1.213980   1.2737   85.39 -0.2330  0.0799  0.3129  1138.5898  0.206235 -388.296828 -388.288188 -388.287244 -388.329088  35.429 -2167.573591 -2182.593646 -2195.634538 -2011.820209
68075    gdb_68076              CC12CC(C)(C1)OCO2       2.73570    1.643030    1.257150   1.5933   78.29 -0.2393  0.0854  0.3247  1081.6054  0.182158 -424.221945 -424.213578 -424.212634 -424.253984  34.011 -1984.250601 -1997.664234 -2009.519134 -1841.473479
68076    gdb_68077              CC12CC(C)(CCC1)O2       2.36217    1.753390    1.233380   1.4953   84.93 -0.2309  0.0820  0.3129  1129.4575  0.206412 -388.310304 -388.301623 -388.300679 -388.342648  35.455 -2176.029902 -2191.024230 -2204.065122 -2020.329231
68077    gdb_68078              CC12CC(C)(COC1)O2       2.46166    1.779160    1.264790   1.3226   78.16 -0.2301  0.0904  0.3205  1076.7188  0.182174 -424.226567 -424.218041 -424.217097 -424.258881  33.993 -1987.150948 -2000.464807 -2012.319707 -1844.546390
68078    gdb_68079              CC12CC(O)(C1)CCC2       2.40385    1.638350    1.189350   1.4185   84.75 -0.2490  0.0759  0.3249  1142.1279  0.207052 -388.304147 -388.295550 -388.294606 -388.336362  35.558 -2172.166329 -2187.213367 -2200.254259 -2016.384710
68079    gdb_68080              CC12CC(O)(C1)CCO2       2.57815    1.648350    1.227990   1.1188   78.07 -0.2378  0.0763  0.3141  1085.4354  0.182774 -424.224087 -424.215726 -424.214781 -424.256114  34.238 -1985.594726 -1999.012123 -2010.866396 -1842.810073
68080    gdb_68081              CC12CC(O)(C1)COC2       2.50408    1.667280    1.221090   1.5877   77.99 -0.2440  0.0705  0.3145  1088.0817  0.182753 -424.220573 -424.212099 -424.211155 -424.252811  34.106 -1983.389659 -1996.736148 -2008.591048 -1840.737411
68081    gdb_68082              OC12CC(O)(C1)CCC2       2.43503    1.659670    1.201630   2.0553   77.35 -0.2548  0.0684  0.3232  1089.8436  0.183531 -424.231166 -424.222847 -424.221903 -424.263146  34.389 -1990.036862 -2003.480615 -2015.335515 -1847.222716
68082    gdb_68083              OC12CC(O)(C1)COC2       2.53363    1.690620    1.234520   0.5840   70.64 -0.2499  0.0600  0.3099  1035.9566  0.159202 -460.145984 -460.137838 -460.136894 -460.177901  32.918 -1800.251157 -1812.025736 -1822.694644 -1670.512417
68083    gdb_68084            CC12CC(C)(C=C1)C2=O       2.58816    1.618360    1.362510   2.3182   81.05 -0.2365  0.0053  0.2418  1049.8569  0.157665 -385.893520 -385.884786 -385.883842 -385.926397  33.498 -1915.179431 -1926.586289 -1937.255197 -1786.555146
68084    gdb_68085            CC12CC(O)(C=C1)C2=O       2.61179    1.652920    1.370520   1.8794   73.47 -0.2376 -0.0015  0.2361   999.1739  0.134120 -421.817341 -421.808929 -421.807985 -421.849923  32.263 -1731.043190 -1740.874373 -1750.357289 -1615.348728
68085    gdb_68086            CC12NC(C)(C=C1)C2=O       2.55461    1.687210    1.375390   1.3395   77.83 -0.2413  0.0008  0.2422  1022.8201  0.146356 -401.933682 -401.925096 -401.924152 -401.966445  32.731 -1791.777276 -1802.387826 -1812.463738 -1669.458829
68086    gdb_68087            CC12OC(C)(C=C1)C2=O       2.51964    1.704190    1.421460   2.0538   74.01 -0.2482 -0.0088  0.2394  1000.8873  0.133361 -421.816866 -421.808323 -421.807379 -421.849662  32.205 -1730.745123 -1740.494103 -1749.977019 -1615.184948
68087    gdb_68088            OC12CC(O)(C=C1)C2=O       2.63981    1.690880    1.378050   1.2737   66.03 -0.2401 -0.0113  0.2288   948.6913  0.110354 -457.739744 -457.731566 -457.730621 -457.772232  31.121 -1546.017141 -1554.217429 -1562.513725 -1443.378632
68088    gdb_68089            CC12CC(C)(C=C1)C=C2       3.16938    1.493900    1.380630   0.0117   86.53 -0.2170 -0.0028  0.2142  1064.6044  0.182670 -349.955263 -349.947180 -349.946236 -349.986873  33.866 -2090.256952 -2103.850052 -2115.704952 -1947.722675
68089    gdb_68090            CC12CC(O)(C=C1)C=C2       3.20289    1.515090    1.399640   1.4082   78.79 -0.2229 -0.0067  0.2163  1011.7335  0.158817 -385.878861 -385.870950 -385.870006 -385.910383  32.874 -1905.980776 -1917.904075 -1928.572983 -1776.506217
68090    gdb_68091            CC12OC(C)(C=C1)C=C2       3.07606    1.591250    1.494870   1.4224   78.70 -0.2144 -0.0158  0.1986   999.1062  0.157974 -385.876335 -385.868379 -385.867435 -385.907876  32.875 -1904.395689 -1916.290749 -1926.959657 -1774.933052
68091    gdb_68092            OC12CC(O)(C=C1)C=C2       3.24033    1.536550    1.418920   2.7619   71.21 -0.2289 -0.0108  0.2181   959.4384  0.134884 -421.802171 -421.794393 -421.793449 -421.833701  31.892 -1721.523878 -1731.752903 -1741.235819 -1605.169277
68092    gdb_68093             CC12CC(C)(CC1)C2=O       2.45675    1.605100    1.313280   2.7707   82.51 -0.2246  0.0020  0.2266  1096.7954  0.182413 -387.115970 -387.107079 -387.106134 -387.148872  34.457 -2054.426188 -2067.511633 -2079.365906 -1912.446629
68093    gdb_68094             CC12CC(C)(OC1)C2=O       2.54436    1.637580    1.328570   2.4853   75.87 -0.2211 -0.0148  0.2064  1052.8494  0.157792 -423.029863 -423.021122 -423.020178 -423.062739  33.249 -1864.060038 -1875.461876 -1886.130784 -1735.179102
68094    gdb_68095             CC12CC(O)(CC1)C2=O       2.48866    1.649780    1.317880   2.1644   75.03 -0.2307 -0.0066  0.2241  1044.4354  0.158870 -423.040669 -423.032092 -423.031148 -423.073290  33.222 -1870.840900 -1882.345650 -1893.014558 -1741.799949
68095    gdb_68096             CC12CC(O)(CO1)C2=O       2.57170    1.679650    1.336790   1.7105   68.46 -0.2271 -0.0241  0.2030  1000.8873  0.134331 -458.952591 -458.944190 -458.943246 -458.985128  31.980 -1679.237929 -1689.075388 -1698.558304 -1563.259206
68096    gdb_68097             CC12CCC(C)(N1)C2=O       2.43153    1.619350    1.360640   3.1787   79.17 -0.2321 -0.0058  0.2264  1070.6054  0.170507 -403.155508 -403.146652 -403.145708 -403.188467  33.980 -1930.632467 -1942.850695 -1954.112599 -1795.066051
68097    gdb_68098             CC12CCC(C)(O1)C2=O       2.40163    1.682020    1.369820   2.3282   75.62 -0.2379 -0.0063  0.2316  1048.2931  0.157780 -423.040102 -423.031308 -423.030364 -423.073054  33.370 -1870.485102 -1881.853683 -1892.522591 -1741.651857
68098    gdb_68099             OC12CC(O)(CC1)C2=O       2.52211    1.690070    1.325670   1.0147   67.64 -0.2343 -0.0155  0.2188   992.6299  0.135354 -458.964008 -458.955744 -458.954799 -458.996361  31.994 -1686.402200 -1696.325627 -1705.807915 -1570.308015
68099    gdb_68100            CC12CC(C1)(C#C)C2=O       3.28384    1.265420    1.068360   2.9339   82.12 -0.2346  0.0072  0.2418  1158.8978  0.134066 -384.634710 -384.626144 -384.625200 -384.667608  32.595 -1753.116446 -1762.851621 -1772.334537 -1637.876301
68100    gdb_68101            CC12CC(C1)(C#N)C2=O       3.27120    1.271420    1.071890   5.4192   76.34 -0.2619 -0.0122  0.2496  1132.1741  0.123858 -400.739673 -400.731481 -400.730537 -400.772381  30.473 -1670.377502 -1679.458185 -1688.348105 -1561.395504
68101    gdb_68102            CC12CC(N1)(C#C)C2=O       3.24012    1.295570    1.081650   3.4291   78.95 -0.2430 -0.0058  0.2372  1133.7513  0.122049 -400.662845 -400.654350 -400.653406 -400.695697  32.077 -1622.167241 -1631.057788 -1639.947708 -1513.275604
68102    gdb_68103            CC12CC(N1)(C#N)C2=O       3.22755    1.301850    1.085090   5.6185   73.18 -0.2712 -0.0260  0.2452  1107.6122  0.111726 -416.765787 -416.757649 -416.756705 -416.798464  30.021 -1538.160101 -1546.385489 -1554.682413 -1435.536024
68103    gdb_68104            CC12CC(O1)(C#C)C2=O       3.19790    1.324560    1.096190   2.6658   75.51 -0.2482 -0.0169  0.2313  1110.9462  0.108948 -420.542880 -420.534363 -420.533419 -420.575818  31.714 -1559.159062 -1567.147252 -1575.444176 -1457.058955
68104    gdb_68105            CC12CC(O1)(C#N)C2=O       3.18216    1.331020    1.099040   5.2039   69.78 -0.2772 -0.0387  0.2385  1085.7091  0.098556 -436.643926 -436.635762 -436.634817 -436.676690  29.693 -1473.962165 -1481.282685 -1488.985986 -1378.130246
68105    gdb_68106            OC12CC(C1)(C#C)C2=O       3.31594    1.284700    1.080360   1.5519   74.23 -0.2398 -0.0026  0.2372  1101.6916  0.110176 -420.558703 -420.550205 -420.549261 -420.592014  31.546 -1569.088137 -1577.088249 -1585.385173 -1467.222091
68106    gdb_68107            OC12CC(C1)(C#N)C2=O       3.29048    1.292690    1.084320   4.3735   68.78 -0.2648 -0.0217  0.2431  1075.2760  0.100050 -436.663115 -436.655085 -436.654141 -436.695876  29.370 -1486.003435 -1493.408042 -1501.111970 -1390.169633
68107    gdb_68108            CC12CC(C1)(C2)C1CC1       4.27497    0.998460    0.986330   0.0776   90.92 -0.2616  0.0929  0.3544  1351.3628  0.206247 -351.104662 -351.095968 -351.095024 -351.137995  34.721 -2183.663549 -2198.650346 -2211.691239 -2028.839508
68108    gdb_68109            CC12CC(C1)(C2)C1CO1       4.43006    1.000610    0.992880   1.7877   83.79 -0.2594  0.0928  0.3521  1303.6441  0.182354 -387.025927 -387.017468 -387.016524 -387.059165  32.943 -1997.923395 -2011.279924 -2023.134824 -1856.154679
68109    gdb_68110            CC12CC(C1)(C2)N1CC1       4.36526    1.051620    1.034060   1.1236   87.82 -0.2266  0.0889  0.3154  1284.2626  0.194443 -367.140822 -367.132332 -367.131387 -367.173829  33.800 -2057.750103 -2071.975732 -2084.423001 -1909.098869
68110    gdb_68111            CC12CC(C1)(O2)C1CC1       4.41207    1.040820    1.020500   1.6576   83.73 -0.2259  0.0913  0.3172  1286.5633  0.181564 -387.023201 -387.014586 -387.013641 -387.056495  33.832 -1996.212806 -2009.471443 -2021.325716 -1854.479230
68111    gdb_68112            CC12CC(C1)(O2)C1CN1       4.13382    1.096720    1.090220   2.6338   79.97 -0.2398  0.0843  0.3242  1217.4057  0.170720 -403.064212 -403.055834 -403.054890 -403.097106  32.688 -1873.343406 -1885.861583 -1897.123487 -1737.736201
68112    gdb_68113            CC12CC(C1)(O2)C1CO1       4.27402    1.076270    1.069240   2.5581   76.57 -0.2357  0.0837  0.3195  1215.9495  0.157577 -422.942157 -422.933782 -422.932838 -422.975376  32.046 -1809.023733 -1820.655240 -1831.324148 -1680.358033
68113    gdb_68114            OC12CC(C1)(C2)C1CC1       4.32292    1.006980    0.996310   1.4323   83.07 -0.2487  0.0814  0.3301  1287.1796  0.182839 -387.031250 -387.022892 -387.021948 -387.064246  33.483 -2001.263625 -2014.683533 -2026.538433 -1859.343052
68114    gdb_68115            OC12CC(C1)(C2)C1CO1       4.51994    1.007740    0.998450   0.4703   76.06 -0.2597  0.0790  0.3387  1241.1695  0.158971 -422.952608 -422.944490 -422.943546 -422.985466  31.688 -1815.581830 -1827.374606 -1838.043514 -1686.689599
68115    gdb_68116            OC12CC(C1)(C2)N1CC1       4.41922    1.060360    1.044130   0.3595   79.95 -0.2303  0.0776  0.3079  1221.7473  0.171014 -403.065820 -403.057674 -403.056730 -403.098465  32.568 -1874.352440 -1887.016199 -1898.278103 -1738.588986
68116    gdb_68117            CC12CC(C1)(C=O)C2=O       3.07149    1.256100    1.074930   3.7889   75.96 -0.2460 -0.0372  0.2088  1156.1742  0.134029 -421.809385 -421.800769 -421.799825 -421.842891  31.428 -1726.050728 -1735.753900 -1745.236816 -1610.936085
68117    gdb_68118            CC12CC(N1)(C=O)C2=O       3.08447    1.280380    1.086850   3.8719   72.79 -0.2535 -0.0466  0.2069  1131.0299  0.121936 -437.838316 -437.829736 -437.828792 -437.871795  31.006 -1595.601020 -1604.437602 -1613.327522 -1486.846807
68118    gdb_68119            CC12CC(O1)(C=O)C2=O       2.92793    1.333930    1.121780   4.3938   69.49 -0.2575 -0.0469  0.2106  1101.3014  0.108832 -457.716138 -457.707590 -457.706646 -457.749561  30.601 -1531.204164 -1539.172273 -1547.469197 -1429.152375
68119    gdb_68120            OC12CC(C1)(C=O)C2=O       3.07158    1.277300    1.085330   3.3406   68.69 -0.2501 -0.0391  0.2110  1099.9360  0.110392 -457.733663 -457.725314 -457.724370 -457.766944  30.252 -1542.201259 -1550.294242 -1558.591166 -1440.060364
68120    gdb_68121            CC12CC(C1)(C=O)C=C2       3.55558    1.255840    1.106610   2.8306   81.14 -0.2375 -0.0238  0.2137  1147.7682  0.158374 -385.871017 -385.862813 -385.861869 -385.903668  32.138 -1901.058596 -1912.798034 -1923.466942 -1772.292494
68121    gdb_68122            CC12CC(N1)(C=O)C=C2       3.47058    1.329110    1.145470   3.3612   77.45 -0.2344 -0.0321  0.2024  1103.9169  0.146770 -401.905135 -401.897081 -401.896136 -401.937546  31.443 -1773.863777 -1784.808161 -1794.883445 -1651.324446
68122    gdb_68123            CC12CC(O1)(C=O)C=C2       4.03815    1.257610    1.127570   2.9025   73.30 -0.2461 -0.0389  0.2072  1101.5015  0.133745 -421.790571 -421.782493 -421.781549 -421.823130  31.023 -1714.244774 -1724.285545 -1733.768461 -1598.535879
68123    gdb_68124            OC12CC(C1)(C=O)C=C2       3.61179    1.270090    1.117810   2.7672   73.48 -0.2432 -0.0277  0.2155  1091.4623  0.134694 -421.796033 -421.788076 -421.787131 -421.828513  31.015 -1717.672228 -1727.788928 -1737.271217 -1601.913760
68124    gdb_68125            CC12CC(C1)(C=C2)C#C       3.99987    1.216750    1.094900   0.8951   87.58 -0.2295  0.0088  0.2383  1162.4796  0.158328 -348.695263 -348.687088 -348.686144 -348.727323  33.376 -1927.447232 -1939.205495 -1949.874403 -1798.566296
68125    gdb_68126            CC12CC(C1)(C=C2)C#N       3.99095    1.224000    1.100560   4.5218   81.70 -0.2488 -0.0088  0.2400  1133.4926  0.148213 -364.803235 -364.795440 -364.794496 -364.835106  31.197 -1846.596462 -1857.703999 -1867.779911 -1723.974301
68126    gdb_68127            CC12CC(N1)(C=C2)C#N       3.97070    1.266810    1.128320   4.6061   78.05 -0.2505 -0.0149  0.2357  1098.3986  0.136477 -380.834793 -380.827090 -380.826145 -380.866617  30.558 -1717.795220 -1728.071307 -1737.553596 -1601.520940
68127    gdb_68128            CC12CC(O1)(C=C2)C#C       3.95753    1.293850    1.145620   1.8234   79.76 -0.2386 -0.0050  0.2336  1098.7443  0.133787 -384.612892 -384.604885 -384.603940 -384.644873  32.141 -1739.425455 -1749.511407 -1758.993696 -1623.609884
68128    gdb_68129            CC12CC(O1)(C=C2)C#N       3.95353    1.301220    1.151320   4.9534   74.03 -0.2593 -0.0243  0.2350  1071.2044  0.123477 -400.717406 -400.709750 -400.708806 -400.749214  30.084 -1656.404759 -1665.821787 -1674.711707 -1546.858003
68129    gdb_68130            OC12CC(C1)(C=C2)C#C       4.06508    1.230040    1.106740   1.3963   79.82 -0.2359  0.0031  0.2390  1105.9092  0.134753 -384.620045 -384.612176 -384.611231 -384.651814  32.201 -1743.914027 -1754.086575 -1763.568864 -1627.965424
68130    gdb_68131            OC12CC(C1)(C=C2)C#N       4.05571    1.237920    1.112820   4.4702   74.12 -0.2551 -0.0147  0.2404  1077.0191  0.124607 -400.727496 -400.720010 -400.719066 -400.759070  30.016 -1662.736325 -1672.260029 -1681.149949 -1553.042732
68131    gdb_68132             CC12CC(C1)(CC2)C#C       3.66319    1.198430    1.067250   0.8886   89.91 -0.2508  0.0513  0.3021  1211.5353  0.182828 -349.927320 -349.918871 -349.917927 -349.959652  34.473 -2072.722468 -2086.085900 -2097.940800 -1930.641253
68132    gdb_68133             CC12CC(C1)(CC2)C#N       3.65180    1.205650    1.072420   4.5006   84.05 -0.2982  0.0317  0.3298  1182.4430  0.172745 -366.035758 -366.027685 -366.026741 -366.067907  32.300 -1992.164117 -2004.874312 -2016.136216 -1856.345442
68133    gdb_68134             CC12CC(C1)(CO2)C#C       4.01386    1.198040    1.088930   1.1224   82.80 -0.2416  0.0426  0.2842  1162.7515  0.158574 -385.846173 -385.837952 -385.837008 -385.878361  33.098 -1885.468762 -1897.197533 -1907.866441 -1756.412124
68134    gdb_68135             CC12CC(C1)(CO2)C#N       3.99799    1.204980    1.093920   3.4243   77.16 -0.2596  0.0220  0.2816  1134.1273  0.148404 -401.953041 -401.945189 -401.944244 -401.985048  30.960 -1803.925223 -1814.996364 -1825.071648 -1681.132379
68135    gdb_68136             CC12CC(C1)(NC2)C#N       3.81401    1.214080    1.088820   4.8035   80.51 -0.2414  0.0240  0.2654  1154.4185  0.161191 -382.068538 -382.060577 -382.059632 -382.100595  31.707 -1864.129691 -1876.020987 -1886.689267 -1734.630659
68136    gdb_68137             CC12CC(C1)(OC2)C#C       3.94928    1.213920    1.096860   2.0571   82.78 -0.2376  0.0341  0.2716  1160.6577  0.158451 -385.840497 -385.832291 -385.831347 -385.872661  33.039 -1881.907021 -1893.645204 -1904.314112 -1752.835322
68137    gdb_68138             CC12CC(C1)(OC2)C#N       3.94264    1.220280    1.101960   5.2789   77.05 -0.2624  0.0136  0.2760  1132.5756  0.148223 -401.946004 -401.938154 -401.937210 -401.977991  30.973 -1799.509442 -1810.581838 -1820.657750 -1676.704048
68138    gdb_68139             CC12CC(CC1)(N2)C#N       3.65914    1.241530    1.097080   4.8649   80.42 -0.2611  0.0178  0.2789  1149.2880  0.161210 -382.074617 -382.066663 -382.065718 -382.106692  31.636 -1867.944318 -1879.840006 -1890.508287 -1738.456581
68139    gdb_68140             CC12CC(CC1)(O2)C#C       3.62478    1.275370    1.118100   1.7456   82.47 -0.2459  0.0255  0.2714  1146.2917  0.158375 -385.849356 -385.841065 -385.840121 -385.881629  33.244 -1887.466123 -1899.150968 -1909.819876 -1758.462823
68140    gdb_68141             CC12CC(CC1)(O2)C#N       3.61743    1.282960    1.123400   4.8981   76.73 -0.2691  0.0041  0.2731  1118.5631  0.148092 -401.954415 -401.946473 -401.945529 -401.986518  31.197 -1804.787420 -1815.802086 -1825.877998 -1682.054817
68141    gdb_68142             OC12CC(C1)(CC2)C#C       3.73880    1.208180    1.077350   1.5405   82.25 -0.2479  0.0489  0.2969  1155.8385  0.159289 -385.852609 -385.844440 -385.843496 -385.884701  33.305 -1889.507410 -1901.268811 -1911.937719 -1760.390531
68142    gdb_68143             OC12CC(C1)(CC2)C#N       3.72758    1.215990    1.082930   4.6436   76.55 -0.2741  0.0306  0.3047  1126.7642  0.149181 -401.960570 -401.952779 -401.951834 -401.992476  31.126 -1808.649738 -1819.759157 -1829.834442 -1685.793516
68143    gdb_68144             OC12CC(C1)(NC2)C#N       3.88104    1.226060    1.099790   4.8731   73.06 -0.2440  0.0170  0.2610  1098.6974  0.137612 -417.992070 -417.984408 -417.983464 -418.023852  30.518 -1679.812100 -1690.113288 -1699.596204 -1563.255441
68144    gdb_68145             OC12CC(C1)(OC2)C#C       4.00952    1.226440    1.107730   1.5445   75.22 -0.2422  0.0250  0.2672  1104.8163  0.134837 -421.763711 -421.755802 -421.754858 -421.795599  31.866 -1697.389882 -1707.536703 -1717.019619 -1581.259929
68145    gdb_68146             OC12CC(C1)(OC2)C#N       4.00180    1.233570    1.113350   4.8808   69.62 -0.2677  0.0042  0.2720  1076.7511  0.124577 -437.868544 -437.860996 -437.860052 -437.900248  29.796 -1614.569362 -1624.053533 -1632.943453 -1504.701321
68146    gdb_68147             CC12CC(C1)(CC2)C=O       3.29713    1.228640    1.078930   2.9137   83.51 -0.2435 -0.0199  0.2237  1199.1823  0.182918 -387.103204 -387.094744 -387.093800 -387.136123  33.187 -2046.415408 -2059.771310 -2071.626210 -1904.446517
68147    gdb_68148             CC12CC(C1)(CO2)C=O       3.60086    1.221120    1.097740   1.8108   76.62 -0.2478 -0.0303  0.2175  1152.3464  0.158556 -423.021080 -423.012815 -423.011871 -423.053908  31.872 -1858.548626 -1870.249159 -1880.918067 -1729.637570
68148    gdb_68149             CC12CC(C1)(OC2)C=O       3.45016    1.272930    1.098220   2.9650   76.07 -0.2508 -0.0331  0.2177  1146.6546  0.158212 -423.018848 -423.010418 -423.009474 -423.052886  31.984 -1857.148026 -1868.745020 -1879.413928 -1728.996255
68149    gdb_68150             CC12CC(CC1)(O2)C=O       3.71633    1.234160    1.097750   2.9503   75.92 -0.2537 -0.0356  0.2181  1150.5575  0.158215 -423.026402 -423.018002 -423.017057 -423.059409  32.191 -1861.888229 -1873.504048 -1884.172329 -1733.089497
68150    gdb_68151             OC12CC(C1)(CC2)C=O       3.34225    1.244300    1.088970   3.7864   76.12 -0.2463 -0.0232  0.2231  1142.9896  0.159365 -423.028597 -423.020422 -423.019478 -423.061274  32.009 -1863.265611 -1875.022620 -1885.691528 -1734.259801
68151    gdb_68152             OC12CC(C1)(OC2)C=O       3.50678    1.284730    1.108920   3.0721   68.78 -0.2552 -0.0358  0.2194  1091.4878  0.134672 -458.942271 -458.934189 -458.933245 -458.975419  30.785 -1672.762036 -1682.799670 -1692.282586 -1557.166721
68152    gdb_68153            CC12CC(C1)C(=O)C2=O       2.60773    1.767550    1.264340   4.6835   72.89 -0.2254 -0.0717  0.1537  1007.3954  0.135962 -421.847279 -421.839446 -421.838502 -421.879466  30.092 -1749.829554 -1760.024066 -1769.506982 -1633.887226
68153    gdb_68154            CC12CC(N1)C(=O)C2=O       2.64639    1.784830    1.277970   5.1414   69.26 -0.2258 -0.0789  0.1469   985.3181  0.123963 -437.877116 -437.869316 -437.868372 -437.909265  29.718 -1619.948369 -1629.274408 -1638.164328 -1510.359570
68154    gdb_68155            CC12CC(O1)C(=O)C2=O       2.68090    1.798180    1.287590   4.3085   66.01 -0.2265 -0.0846  0.1418   966.6954  0.111316 -457.760871 -457.753138 -457.752194 -457.793066  28.987 -1559.274524 -1567.754053 -1576.050977 -1456.452154
68155    gdb_68156            OC12CC(C1)C(=O)C2=O       2.63359    1.817800    1.288140   3.1301   65.90 -0.2391 -0.0847  0.1545   952.6646  0.112750 -457.774496 -457.767201 -457.766256 -457.806077  28.487 -1567.824334 -1576.578712 -1584.875008 -1464.616674
68156    gdb_68157            CC12CC(C1)C(=O)C=C2       3.54855    1.413810    1.206420   3.7353   81.39 -0.2348 -0.0488  0.1861  1071.4635  0.160708 -385.915487 -385.907910 -385.906966 -385.947047  30.812 -1928.963921 -1941.096808 -1951.765716 -1799.513207
68157    gdb_68158            CC12CC(O1)C(=O)C=C2       3.66656    1.464240    1.246050   3.8155   73.85 -0.2304 -0.0600  0.1703  1019.4429  0.136218 -421.834180 -421.826731 -421.825787 -421.865723  29.614 -1741.609814 -1752.045289 -1761.528205 -1625.263370
68158    gdb_68159            OC12CC(C1)C(=O)C=C2       3.60146    1.428890    1.218520   3.1918   73.86 -0.2401 -0.0541  0.1860  1017.9758  0.136947 -421.841516 -421.834198 -421.833254 -421.872855  29.716 -1746.213220 -1756.730898 -1766.213814 -1629.738764
68159    gdb_68160             CC12CC(C1)C(=N)OC2       3.46755    1.413690    1.206910   3.5312   80.62 -0.2508  0.0361  0.2870  1089.0850  0.172951 -403.164107 -403.156205 -403.155261 -403.196168  31.566 -1936.028417 -1948.845289 -1960.107193 -1799.898497
68160    gdb_68161             CC12CC(C1)C(=O)CC2       3.28883    1.370650    1.167900   3.1645   81.94 -0.2317 -0.0044  0.2272  1125.8658  0.183866 -387.121822 -387.113665 -387.112721 -387.154278  32.640 -2058.098371 -2071.644407 -2083.499307 -1915.838943
68161    gdb_68162             CC12CC(C1)C(=O)CN2       3.35910    1.402560    1.191100   2.9038   78.59 -0.2159 -0.0083  0.2075  1093.0348  0.172231 -403.158883 -403.150747 -403.149803 -403.191504  32.281 -1932.750310 -1945.420345 -1956.682249 -1796.971795
68162    gdb_68163             CC12CC(C1)C(=O)CO2       3.40514    1.431040    1.212320   2.6741   75.37 -0.2417 -0.0144  0.2273  1065.8398  0.159102 -423.039811 -423.031722 -423.030778 -423.072538  31.544 -1870.302497 -1882.113472 -1892.782380 -1741.328062
68163    gdb_68164             CC12CC(C1)C(=O)NC2       3.45996    1.392210    1.189940   4.0242   78.92 -0.2350  0.0381  0.2731  1092.9786  0.173445 -403.192211 -403.184310 -403.183366 -403.224182  31.772 -1953.663930 -1966.481429 -1977.743333 -1817.477535
68164    gdb_68165             CC12CC(C1)C(=O)OC2       3.48928    1.412120    1.208470   4.7166   75.14 -0.2572  0.0190  0.2762  1068.6314  0.160817 -423.065488 -423.057761 -423.056816 -423.097376  30.617 -1886.415046 -1898.453178 -1909.121459 -1756.914131
68165    gdb_68166             CC12CC(N1)C(=N)OC2       3.54495    1.439170    1.228920   3.9978   77.07 -0.2376  0.0298  0.2674  1060.3615  0.161498 -419.200451 -419.192687 -419.191743 -419.232353  30.911 -1810.230433 -1822.244720 -1832.913628 -1680.378113
68166    gdb_68167             CC12CC(N1)C(=O)OC2       3.56599    1.437510    1.230100   5.3095   71.58 -0.2402  0.0128  0.2530  1040.3122  0.149302 -439.100862 -439.093250 -439.092306 -439.132652  29.988 -1760.008378 -1771.229494 -1781.305406 -1636.823341
68167    gdb_68168             CC12CC(O1)C(=N)OC2       3.60560    1.457720    1.244880   3.6853   73.38 -0.2514  0.0179  0.2692  1037.6115  0.148646 -439.086580 -439.078855 -439.077911 -439.118527  30.275 -1751.046294 -1762.196502 -1772.272414 -1627.959776
68168    gdb_68169             CC12CC(O1)C(=O)CC2       3.40117    1.424710    1.211450   3.1799   74.52 -0.2268 -0.0171  0.2097  1069.2444  0.159596 -423.046085 -423.038106 -423.037162 -423.078413  31.345 -1874.239489 -1886.119489 -1896.788397 -1745.014678
68169    gdb_68170             CC12CC(O1)C(=O)NC2       3.59108    1.435870    1.226470   4.3026   71.57 -0.2309  0.0197  0.2506  1041.9206  0.149111 -439.113762 -439.106010 -439.105065 -439.145680  30.524 -1768.103244 -1779.236509 -1789.311793 -1644.998528
68170    gdb_68171             CC12CC(O1)C(=O)OC2       3.62794    1.455800    1.245370   4.7016   67.86 -0.2470  0.0009  0.2480  1017.9329  0.136446 -458.986100 -458.978526 -458.977582 -459.017937  29.356 -1700.265128 -1710.621537 -1720.104453 -1583.847149
68171    gdb_68172             OC12CC(C1)C(=N)OC2       3.51286    1.429690    1.218840   2.9866   73.23 -0.2565  0.0309  0.2873  1035.6863  0.149259 -439.089706 -439.082078 -439.081134 -439.121527  30.440 -1753.007887 -1764.218963 -1774.294875 -1629.842303
68172    gdb_68173             OC12CC(C1)C(=O)CC2       3.33822    1.385420    1.176720   2.6809   74.63 -0.2367 -0.0088  0.2279  1072.5817  0.160235 -423.049503 -423.041578 -423.040634 -423.081884  31.513 -1876.384314 -1888.298200 -1898.967108 -1747.192761
68173    gdb_68174             OC12CC(C1)C(=O)NC2       3.50670    1.408200    1.201970   3.6213   71.65 -0.2400  0.0329  0.2729  1039.0930  0.149772 -439.118496 -439.110873 -439.109929 -439.150217  30.639 -1771.073871 -1782.288085 -1792.363997 -1647.845537
68174    gdb_68175             OC12CC(C1)C(=O)OC2       3.53447    1.428360    1.220460   3.9480   67.88 -0.2635  0.0134  0.2769  1015.3067  0.137114 -458.990848 -458.983397 -458.982453 -459.022489  29.484 -1703.244541 -1713.678133 -1723.161049 -1586.703570
68175    gdb_68176            CC12CC(C1)C(=C2)C#C       4.12486    1.119540    1.023350   0.9578   92.39 -0.2132 -0.0225  0.1908  1226.8866  0.158837 -348.703385 -348.695234 -348.694290 -348.735610  32.891 -1932.543860 -1944.317184 -1954.986092 -1803.766463
68176    gdb_68177            CC12CC(C1)C(=C2)C#N       4.10081    1.124430    1.026050   4.8771   85.21 -0.2465 -0.0473  0.1992  1198.1048  0.148827 -364.809269 -364.801521 -364.800577 -364.841319  30.598 -1850.382851 -1861.519881 -1871.595793 -1727.873014
68177    gdb_68178            CC12CC(N1)C(=C2)C#N       4.26711    1.129400    1.035170   5.3026   81.36 -0.2473 -0.0523  0.1951  1174.3211  0.137226 -380.842431 -380.834784 -380.833840 -380.874422  29.927 -1722.588134 -1732.899361 -1742.382277 -1606.418647
68178    gdb_68179            CC12CC(O1)C(=C2)C#C       4.42859    1.127140    1.037850   1.6790   84.52 -0.2246 -0.0342  0.1904  1183.3858  0.134461 -384.622544 -384.614538 -384.613594 -384.654730  31.664 -1745.482172 -1755.568752 -1765.051668 -1629.795240
68179    gdb_68180            CC12CC(O1)C(=C2)C#N       4.40684    1.130790    1.039740   4.5794   77.52 -0.2574 -0.0600  0.1974  1155.5596  0.124374 -400.726845 -400.719239 -400.718295 -400.758847  29.403 -1662.327817 -1671.776220 -1680.666140 -1552.902797
68180    gdb_68181            OC12CC(C1)C(=C2)C#C       4.23665    1.123960    1.030400   1.0242   84.34 -0.2188 -0.0276  0.1912  1172.2150  0.135241 -384.628471 -384.620608 -384.619664 -384.660442  31.720 -1749.201418 -1759.377731 -1768.860647 -1633.379572
68181    gdb_68182            OC12CC(C1)C(=C2)C#N       4.21678    1.128230    1.033070   4.0167   77.40 -0.2523 -0.0525  0.1997  1143.8706  0.125190 -400.733704 -400.726249 -400.725305 -400.765485  29.433 -1666.631901 -1676.175058 -1685.064978 -1557.068202
68182    gdb_68183              CC1(C)CC2(O)CC1C2       2.84343    1.320730    1.293430   1.3158   84.70 -0.2535  0.0785  0.3320  1148.4487  0.206275 -388.290794 -388.282078 -388.281134 -388.323047  36.297 -2163.787201 -2178.759566 -2191.800458 -2008.029428
68183    gdb_68184              CC1(C)CC2(O)CN1C2       2.92601    1.351760    1.325670   0.6334   81.17 -0.2254  0.0684  0.2938  1112.9051  0.194607 -404.319037 -404.310384 -404.309440 -404.351393  35.515 -2032.905767 -2047.028484 -2059.476380 -1883.590000
68184    gdb_68185              CC1(O)CC2(O)CC1C2       2.94510    1.331850    1.305390   2.4958   77.74 -0.2474  0.0722  0.3196  1099.5911  0.182284 -424.220541 -424.211964 -424.211020 -424.252720  35.333 -1983.369579 -1996.651434 -2008.506334 -1840.680307
68185    gdb_68186            CC12CC(C1)C(C)(C)C2       2.81958    1.303320    1.274490   0.1024   92.28 -0.2862  0.0839  0.3701  1205.1212  0.229625 -352.364022 -352.354937 -352.353992 -352.396630  37.576 -2346.071663 -2362.590210 -2376.816467 -2177.421717
68186    gdb_68187            CC12CC(C1)C(C)(C)O2       2.76993    1.394600    1.383060   1.2779   85.45 -0.2319  0.0894  0.3212  1129.7953  0.204915 -388.290974 -388.281921 -388.280977 -388.323761  36.601 -2163.900153 -2178.661047 -2191.701939 -2008.477469
68187    gdb_68188            CC12CC(C1)C(C)(O)C2       2.90398    1.317230    1.293250   1.2971   85.26 -0.2537  0.0766  0.3303  1154.5937  0.205815 -388.294695 -388.285832 -388.284888 -388.327121  36.502 -2166.235114 -2181.115235 -2194.156127 -2010.585899
68188    gdb_68189            CC12CC(O1)C(C)(C)C2       2.92773    1.352040    1.298580   1.5525   84.89 -0.2385  0.0867  0.3252  1152.7354  0.205095 -388.291157 -388.282151 -388.281207 -388.323799  36.473 -2164.014987 -2178.805374 -2191.846266 -2008.501314
68189    gdb_68190            CC12CC(O1)C(C)(O)C2       3.03449    1.351770    1.310440   2.8225   77.91 -0.2349  0.0739  0.3088  1108.8122  0.181153 -424.215881 -424.207014 -424.206070 -424.248479  35.482 -1980.445387 -1993.545265 -2005.400165 -1838.019042
68190    gdb_68191             CC12CC(C1)C(C2)C#C       3.50781    1.188260    1.106820   0.8632   88.57 -0.2528  0.0555  0.3083  1201.2758  0.183115 -349.922751 -349.914410 -349.913466 -349.955147  33.915 -2069.855379 -2083.286582 -2095.141482 -1927.814325
68191    gdb_68192             CC12CC(C1)C(C2)C#N       3.51619    1.195650    1.112180   4.3127   83.08 -0.3040  0.0362  0.3403  1172.0922  0.172986 -366.031952 -366.023990 -366.023046 -366.064170  31.750 -1989.775818 -2002.555667 -2013.817571 -1854.000441
68192    gdb_68193             CC12CC(C1)C(N2)C#N       3.52669    1.234820    1.137610   4.9978   79.66 -0.2448  0.0290  0.2738  1138.1136  0.161297 -382.067308 -382.059451 -382.058507 -382.099423  31.266 -1863.357855 -1875.314412 -1885.983320 -1733.895218
68193    gdb_68194             CC12CC(C1)C(O2)C#C       3.46004    1.281790    1.166480   1.6623   81.61 -0.2431  0.0354  0.2785  1129.2657  0.158621 -385.841447 -385.833318 -385.832374 -385.873691  32.624 -1882.503155 -1894.289656 -1904.958564 -1753.481657
68194    gdb_68195             CC12CC(C1)C(O2)C#N       3.45810    1.293110    1.175560   4.6270   76.17 -0.2656  0.0152  0.2809  1099.7127  0.148324 -401.948203 -401.940426 -401.939482 -401.980280  30.568 -1800.889334 -1812.007539 -1822.083451 -1678.140416
68195    gdb_68196             CC12CC(O1)C(C2)C#C       3.80757    1.184570    1.121820   1.2890   81.05 -0.2418  0.0499  0.2918  1158.6286  0.158847 -385.847010 -385.838813 -385.837869 -385.879382  32.678 -1885.993987 -1897.737818 -1908.406726 -1757.052810
68196    gdb_68197             CC12CC(O1)C(C2)C#N       3.81288    1.192200    1.127040   3.2469   75.76 -0.2650  0.0298  0.2948  1129.6930  0.148589 -401.955236 -401.947397 -401.946453 -401.987449  30.585 -1805.302605 -1816.381904 -1826.457816 -1682.639028
68197    gdb_68198             CC12CN(C1)C(C2)C#N       3.62348    1.224510    1.136240   4.9198   79.36 -0.2483  0.0203  0.2686  1137.8530  0.161319 -382.055693 -382.047878 -382.046934 -382.087772  30.913 -1856.069338 -1868.052250 -1878.721158 -1726.584111
68198    gdb_68199             OC12CC(C1)C(C2)C#C       3.60568    1.193480    1.114180   0.6966   80.82 -0.2528  0.0512  0.3039  1147.4975  0.159617 -385.848227 -385.840180 -385.839236 -385.880371  32.718 -1886.757666 -1898.595623 -1909.264531 -1757.673417
68199    gdb_68200             OC12CC(C1)C(C2)C#N       3.61359    1.201390    1.120180   2.9318   75.47 -0.2716  0.0320  0.3036  1118.2078  0.149451 -401.956906 -401.949236 -401.948292 -401.988870  30.564 -1806.350545 -1817.535893 -1827.611805 -1683.530718
68200    gdb_68201             OC12CN(C1)C(C2)C#C       3.70842    1.223110    1.137530   2.0045   77.28 -0.2310  0.0358  0.2668  1113.1343  0.147971 -401.872997 -401.865103 -401.864158 -401.904995  31.836 -1753.696892 -1764.741678 -1774.816963 -1630.898401
68201    gdb_68202             OC12CN(C1)C(C2)C#N       3.72046    1.231160    1.144220   3.8031   71.91 -0.2504  0.0149  0.2652  1084.2556  0.137708 -417.979949 -417.972423 -417.971479 -418.011767  29.746 -1672.206063 -1682.592592 -1692.075508 -1555.671995
68202    gdb_68203             CC12CC(C1)C(C2)C=O       3.11669    1.289940    1.154270   2.4781   82.67 -0.2479 -0.0204  0.2275  1158.7003  0.183220 -387.101240 -387.092961 -387.092017 -387.134061  32.556 -2045.182980 -2058.652461 -2070.507361 -1903.152593
68203    gdb_68204             CC12CC(C1)C(O2)C=O       3.07729    1.403890    1.229250   3.3189   75.96 -0.2408 -0.0258  0.2149  1084.2937  0.158595 -423.018729 -423.010661 -423.009717 -423.051291  31.338 -1857.073352 -1868.897505 -1879.566413 -1727.995379
68204    gdb_68205             CC12CC(C1)N(C2)C=O       3.52739    1.199560    1.050500   4.4629   81.51 -0.2310  0.0398  0.2708  1200.7113  0.172240 -403.165814 -403.157637 -403.156693 -403.199354  31.689 -1937.099575 -1949.743882 -1961.005786 -1801.897741
68205    gdb_68206             CC12CC(O1)C(C2)C=O       3.61675    1.214330    1.168090   2.0162   75.27 -0.2460 -0.0255  0.2205  1128.9826  0.158796 -423.023316 -423.015109 -423.014165 -423.056229  31.430 -1859.951736 -1871.688665 -1882.357573 -1731.094018
68206    gdb_68207             CC12CN(C1)C(C2)C=O       3.25803    1.279840    1.129350   2.5268   78.59 -0.2383 -0.0267  0.2116  1150.3765  0.171489 -403.127544 -403.119372 -403.118428 -403.160400  31.756 -1913.084806 -1925.732250 -1936.994154 -1777.453755
68207    gdb_68208             OC12CC(C1)C(C2)C=O       3.82050    1.087060    1.015500   2.2258   75.81 -0.2460 -0.0233  0.2227  1204.4339  0.159602 -423.024630 -423.016550 -423.015606 -423.057447  31.569 -1860.776283 -1872.592905 -1883.261813 -1731.858324
68208    gdb_68209             OC12CC(C1)N(C2)C=O       3.61509    1.205850    1.059650   3.4529   73.94 -0.2365  0.0337  0.2702  1145.4426  0.148690 -439.089960 -439.082127 -439.081183 -439.122861  30.476 -1753.167275 -1764.249711 -1774.325623 -1630.679400
68209    gdb_68210             OC12CN(C1)C(C2)C=O       3.33456    1.290700    1.142490   1.2383   71.19 -0.2411 -0.0318  0.2092  1094.0971  0.147895 -439.052803 -439.044901 -439.043957 -439.085381  30.610 -1729.850923 -1740.890061 -1750.965973 -1607.160363
68210    gdb_68211            CC12CC(C1)C(C=O)=C2       4.09698    1.111130    1.014390   3.7489   84.93 -0.2448 -0.0576  0.1872  1223.3070  0.159452 -385.882176 -385.874168 -385.873224 -385.914603  31.305 -1908.060969 -1919.923399 -1930.592307 -1779.154305
68211    gdb_68212            CC12CC(O1)C(C=O)=C2       4.34563    1.126120    1.032380   3.8139   76.79 -0.2495 -0.0692  0.1803  1177.0847  0.134948 -421.799351 -421.791455 -421.790511 -421.831791  30.154 -1719.754303 -1729.909281 -1739.392197 -1603.970735
68212    gdb_68213            OC12CC(C1)C(C=O)=C2       4.19253    1.116970    1.021980   3.1875   77.11 -0.2486 -0.0626  0.1861  1166.5498  0.135797 -421.807053 -421.799327 -421.798383 -421.839225  30.162 -1724.587377 -1734.849032 -1744.331948 -1608.635637
68213    gdb_68214            CC12CC(C1)C1(CC1)C2       3.42618    1.285500    1.211610   0.2535   89.87 -0.2568  0.0908  0.3475  1171.3948  0.207419 -351.142529 -351.134448 -351.133504 -351.174471  33.842 -2207.425432 -2222.796893 -2235.837785 -2051.728527
68214    gdb_68215            CC12CC(C1)C1(CC1)O2       3.34288    1.399050    1.292570   1.3612   83.12 -0.2197  0.0879  0.3076  1096.2441  0.182703 -387.064652 -387.056743 -387.055799 -387.096453  32.813 -2022.223681 -2035.925340 -2047.780240 -1879.553235
68215    gdb_68216            CC12CC(C1)C1(CO1)C2       3.54070    1.299570    1.218890   1.8797   82.43 -0.2529  0.0855  0.3384  1125.7511  0.183483 -387.068753 -387.060932 -387.059988 -387.100558  32.200 -2024.797095 -2038.553975 -2050.408875 -1882.129159
68216    gdb_68217            CC12CC(O1)C1(CC1)C2       3.61719    1.301960    1.235700   1.5662   82.46 -0.2384  0.0910  0.3294  1126.2987  0.182984 -387.065527 -387.057543 -387.056598 -387.097507  32.704 -2022.772751 -2036.427347 -2048.281620 -1880.214629
68217    gdb_68218            CC12CC(O1)C1(CN1)C2       3.68846    1.310390    1.240680   2.2806   79.02 -0.2369  0.0805  0.3174  1101.0262  0.171824 -403.106832 -403.099028 -403.098084 -403.138681  31.751 -1900.087839 -1912.966207 -1924.228111 -1763.824888
68218    gdb_68219            CC12CC(O1)C1(CO1)C2       3.73738    1.317000    1.242680   3.1183   75.08 -0.2406  0.0811  0.3218  1081.5034  0.159004 -422.989358 -422.981646 -422.980702 -423.021164  31.053 -1838.642786 -1850.690331 -1861.359239 -1709.090415
68219    gdb_68220            OC12CC(C1)C1(CC1)C2       3.46284    1.303940    1.225940   1.3355   82.22 -0.2514  0.0777  0.3291  1114.7385  0.184008 -387.069170 -387.061437 -387.060493 -387.100786  32.592 -2025.058767 -2038.870867 -2050.725767 -1882.272231
68220    gdb_68221            OC12CC(C1)C1(CO1)C2       3.58072    1.318240    1.233370   2.3101   74.90 -0.2577  0.0731  0.3308  1069.4295  0.160021 -422.995062 -422.987589 -422.986645 -423.026542  30.953 -1842.222097 -1854.419617 -1865.088525 -1712.465158
68221    gdb_68222              CC12CC(C1)C1CC1C2       2.99930    1.561620    1.336090   0.1519   88.06 -0.2505  0.0836  0.3341  1079.5061  0.208733 -351.149432 -351.141789 -351.140844 -351.180727  32.871 -2211.757127 -2227.403436 -2240.443701 -2055.654223
68222    gdb_68223              CC12CC(C1)C1CC1O2       3.02783    1.672490    1.406740   1.2259   81.29 -0.2282  0.0823  0.3105  1015.2619  0.184065 -387.067758 -387.060285 -387.059341 -387.098951  31.767 -2024.172724 -2038.147977 -2050.002877 -1881.120752
68223    gdb_68224              CC12CC(C1)C1CN1C2       3.03210    1.608370    1.367610   1.3897   84.86 -0.2149  0.0851  0.3000  1045.6374  0.196843 -367.183714 -367.176157 -367.175213 -367.214983  32.039 -2084.665219 -2099.476314 -2111.924210 -1934.923374
68224    gdb_68225              CC12CC(C1)C1OC1C2       3.03510    1.612860    1.371960   1.7861   80.67 -0.2597  0.0853  0.3450  1025.9241  0.184676 -387.079289 -387.071920 -387.070975 -387.110417  31.204 -2031.408530 -2045.449044 -2057.303317 -1888.315771
68225    gdb_68226              CC12CC(O1)C1CC1C2       3.11572    1.630150    1.407320   1.6281   80.86 -0.2364  0.0839  0.3202  1018.0264  0.184592 -387.081985 -387.074516 -387.073572 -387.113232  31.476 -2033.100295 -2047.078058 -2058.932958 -1890.082208
68226    gdb_68227              CC12CC(O1)C1CN1C2       3.16226    1.672860    1.436680   1.1779   77.65 -0.2154  0.0857  0.3011   986.3877  0.172738 -403.115406 -403.108055 -403.107111 -403.146587  30.589 -1905.468102 -1918.630730 -1929.892634 -1768.785974
68227    gdb_68228              CC12CC(O1)C1NC1C2       3.16146    1.643510    1.409100   2.8818   77.62 -0.2325  0.0732  0.3057   997.5839  0.173009 -403.118659 -403.111304 -403.110360 -403.149861  30.699 -1907.509388 -1920.669507 -1931.931411 -1770.840438
68228    gdb_68229              CC12CC(O1)C1OC1C2       3.17743    1.660590    1.420670   3.1278   73.53 -0.2437  0.0766  0.3203   975.4840  0.160225 -423.002429 -422.995173 -422.994228 -423.033587  29.929 -1846.844956 -1859.178645 -1869.846926 -1716.885959
68229    gdb_68230              CC12CN(C1)C1CC1O2       3.11165    1.713180    1.435200   0.4098   77.81 -0.2060  0.0873  0.2934   983.9621  0.172301 -403.091720 -403.084390 -403.083446 -403.122806  30.949 -1890.604923 -1903.780730 -1915.042634 -1753.863182
68230    gdb_68231              OC12CC(C1)C1CC1C2       3.02924    1.590770    1.354000   1.3337   80.56 -0.2525  0.0771  0.3296  1025.6061  0.185206 -387.078083 -387.070748 -387.069804 -387.109105  31.683 -2030.651754 -2044.713604 -2056.568504 -1887.492479
68231    gdb_68232              OC12CC(C1)C1CN1C2       3.07065    1.632130    1.386920   0.4440   77.47 -0.2183  0.0745  0.2928   992.7200  0.173256 -403.111242 -403.103972 -403.103028 -403.142252  30.879 -1902.855154 -1916.068611 -1927.330515 -1766.065722
68232    gdb_68233              OC12CC(C1)C1OC1C2       3.07397    1.637130    1.391420   2.4369   73.40 -0.2537  0.0749  0.3286   973.0572  0.161044 -423.006951 -422.999833 -422.998888 -423.037878  30.080 -1849.682551 -1862.102837 -1872.771118 -1719.578600
68233    gdb_68234              OC12CC(C1)N1CC1C2       3.15312    1.602270    1.382350   1.1865   77.51 -0.2230  0.0738  0.2968   994.9374  0.173246 -403.112789 -403.105541 -403.104597 -403.143764  30.912 -1903.825910 -1917.053173 -1928.315077 -1767.014516
68234    gdb_68235              CC12CC(C1)C1CC2C1       2.64882    1.782200    1.567320   0.0382   88.14 -0.2705  0.0919  0.3625  1007.4292  0.210137 -351.109036 -351.101981 -351.101037 -351.139808  31.350 -2186.408273 -2202.423558 -2215.464450 -2029.977182
68235    gdb_68236              CC12CC(C1)C1CC2O1       2.72001    1.825860    1.610550   1.5056   80.65 -0.2354  0.0799  0.3153   960.5972  0.185630 -387.038712 -387.031808 -387.030864 -387.069407  30.118 -2005.946098 -2020.278403 -2032.133303 -1862.581626
68236    gdb_68237              CC12CC(O1)C1CC2C1       2.77557    1.828740    1.631680   1.4342   80.72 -0.2340  0.0829  0.3169   954.8854  0.185656 -387.042691 -387.035814 -387.034870 -387.073347  30.102 -2008.442956 -2022.792204 -2034.647104 -1865.054012
68237    gdb_68238              CC12CC(O1)C1CC2O1       2.84888    1.860610    1.658350   2.7996   73.49 -0.2328  0.0568  0.2897   915.3297  0.161156 -422.958017 -422.951261 -422.950317 -422.988661  28.847 -1818.976026 -1831.623470 -1842.292378 -1688.694490
68238    gdb_68239              OC12CC(C1)C1CC2C1       2.67901    1.820790    1.596870   1.2772   80.71 -0.2490  0.0797  0.3287   955.4799  0.186772 -387.037655 -387.030955 -387.030011 -387.068108  30.050 -2005.282821 -2019.743138 -2031.598038 -1861.766492
68239    gdb_68240              OC12CC(C1)C1CC2O1       2.75026    1.867230    1.641780   2.2895   73.28 -0.2400  0.0760  0.3159   909.0213  0.162114 -422.966718 -422.960151 -422.959207 -422.997098  28.882 -1824.435982 -1837.202025 -1847.870933 -1693.988783
68240    gdb_68241              CC12CC(C1)C1CCC21       2.68977    1.748210    1.376410   0.1212   88.24 -0.2709  0.0871  0.3580  1055.1195  0.208821 -351.141048 -351.133532 -351.132588 -351.172333  32.232 -2206.496092 -2222.222095 -2235.262987 -2050.386913
68241    gdb_68242              CC12CC(C1)C1COC21       2.75346    1.809980    1.417710   1.6594   81.10 -0.2413  0.0846  0.3259  1002.2681  0.185112 -387.065143 -387.057884 -387.056940 -387.096299  30.477 -2022.531788 -2036.641328 -2048.496228 -1879.456598
68242    gdb_68243              CC12CC(C1)C1OCC21       2.78833    1.772710    1.407880   1.8553   80.88 -0.2426  0.0785  0.3211  1004.8422  0.185025 -387.064898 -387.057642 -387.056698 -387.096050  30.507 -2022.378048 -2036.489471 -2048.344371 -1879.300349
68243    gdb_68244              CC12CC(O1)C1CCC21       2.80454    1.819210    1.433390   1.5686   81.03 -0.2409  0.0867  0.3277   998.9712  0.184297 -387.069132 -387.061662 -387.060718 -387.100538  31.098 -2025.034921 -2039.012057 -2050.866957 -1882.116609
68244    gdb_68245              CC12CC(O1)C1COC21       2.82946    1.899490    1.478000   2.5342   73.93 -0.2376  0.0805  0.3180   947.1016  0.160652 -422.989121 -422.981987 -422.981043 -423.020248  29.262 -1838.494066 -1850.904311 -1861.573219 -1708.515617
68245    gdb_68246              CC12CC(O1)C1OCC21       2.94183    1.819320    1.452680   2.8727   73.73 -0.2382  0.0752  0.3135   954.9275  0.160647 -422.988464 -422.981348 -422.980404 -423.019570  29.253 -1838.081793 -1850.503333 -1861.172241 -1708.090166
68246    gdb_68247              CC12CN(C1)C1COC21       2.80814    1.852200    1.439020   1.2200   77.28 -0.2273  0.0749  0.3023   974.1626  0.173546 -403.091195 -403.084093 -403.083149 -403.122236  29.618 -1890.275481 -1903.594360 -1914.856264 -1753.505502
68247    gdb_68248              OC12CC(C1)C1CCC21       2.73093    1.779590    1.399390   1.2591   80.82 -0.2512  0.0757  0.3269  1003.4046  0.185318 -387.067561 -387.060355 -387.059411 -387.098576  31.024 -2024.049105 -2038.191903 -2050.046803 -1880.885436
68248    gdb_68249              OC12CC(C1)C1COC21       2.81192    1.831980    1.438740   2.7791   73.64 -0.2423  0.0698  0.3121   952.6527  0.161617 -422.989929 -422.982997 -422.982053 -423.020773  29.259 -1839.001093 -1851.538096 -1862.207004 -1708.845059
68249    gdb_68250              OC12CC(C1)C1OCC21       2.82935    1.806780    1.431790   1.9757   73.52 -0.2449  0.0686  0.3136   953.1306  0.161634 -422.991190 -422.984287 -422.983343 -423.022011  29.226 -1839.792382 -1852.347582 -1863.016490 -1709.621915
68250    gdb_68251              OC12CN(C1)C1COC21       2.85860    1.878780    1.461070   1.6677   69.94 -0.2310  0.0578  0.2888   924.3995  0.150020 -439.015291 -439.008531 -439.007587 -439.045997  28.378 -1706.311805 -1718.067559 -1728.143471 -1582.446549
68251    gdb_68252             CC1(C#C)C2CC1(O)C2       2.36734    1.499720    1.434390   1.6070   82.02 -0.2506  0.0503  0.3010  1055.2563  0.157188 -385.805939 -385.797021 -385.796077 -385.838838  35.052 -1860.221565 -1871.512962 -1882.181870 -1731.611086
68252    gdb_68253             CC1(C#C)N2CC1(O)C2       2.39513    1.519380    1.451540   1.7908   78.83 -0.2433  0.0301  0.2734  1031.7091  0.145529 -401.832055 -401.823237 -401.822293 -401.864948  34.226 -1728.005419 -1738.470386 -1748.546298 -1605.768548
68253    gdb_68254             CC1(C#N)C2CC1(O)C2       2.36258    1.521140    1.454320   4.7605   76.47 -0.2790  0.0315  0.3105  1026.8906  0.146950 -401.915214 -401.906614 -401.905670 -401.948033  32.952 -1780.188440 -1790.790204 -1800.866116 -1657.905133
68254    gdb_68255             CC1(C#N)N2CC1(N)C2       2.36975    1.530490    1.468100   4.2369   76.83 -0.2518  0.0106  0.2624  1023.6023  0.147913 -398.058633 -398.050013 -398.049068 -398.091526  32.989 -1709.310043 -1719.898630 -1729.973915 -1586.712982
68255    gdb_68256             CC1(C#N)N2CC1(O)C2       2.39369    1.538040    1.452100   2.9650   73.25 -0.2657  0.0053  0.2710  1007.2320  0.135454 -417.940853 -417.932487 -417.931543 -417.973499  31.991 -1647.672972 -1657.532393 -1667.015309 -1531.658480
68256    gdb_68257             CC12CC(C1)C2(C)C#C       2.29313    1.488970    1.418760   0.6165   89.41 -0.2488  0.0494  0.2982  1101.5913  0.180870 -349.879649 -349.870504 -349.869560 -349.912720  36.173 -2042.808486 -2055.735172 -2067.590072 -1901.191000
68257    gdb_68258             CC12CC(C1)C2(C)C#N       2.29049    1.505530    1.436300   4.0504   83.76 -0.2926  0.0308  0.3235  1074.3457  0.170673 -365.989298 -365.980509 -365.979565 -366.022197  34.059 -1963.010049 -1975.270948 -1986.532852 -1827.662006
68258    gdb_68259             CC12CC(C1)C2(N)C#N       2.34042    1.513160    1.446660   2.9902   80.42 -0.2649  0.0276  0.2925  1048.6728  0.159840 -382.036825 -382.028201 -382.027257 -382.069516  33.547 -1844.229498 -1855.704755 -1866.373663 -1715.128307
68259    gdb_68260             CC12CC(C1)C2(O)C#C       2.38885    1.489470    1.444660   0.8931   82.32 -0.2497  0.0369  0.2866  1056.3319  0.157232 -385.809570 -385.800701 -385.799756 -385.842360  34.948 -1862.500050 -1873.822195 -1884.490476 -1733.821172
68260    gdb_68261             CC12CC(C1)C2(O)C#N       2.38338    1.507010    1.462430   3.1931   76.81 -0.2855  0.0184  0.3038  1029.2094  0.147000 -401.916651 -401.908177 -401.907233 -401.949207  32.825 -1781.090170 -1791.771001 -1801.846913 -1658.641829
68261    gdb_68262             CC12CC(N1)C2(C)C#N       2.35135    1.500920    1.438390   3.5034   80.43 -0.2515  0.0254  0.2769  1054.1619  0.159013 -382.026787 -382.018128 -382.017184 -382.059539  33.397 -1837.930563 -1849.383857 -1860.052765 -1708.867649
68262    gdb_68263             CC12CC(N1)C2(N)C#N       2.41240    1.499730    1.460090   3.8670   76.99 -0.2486  0.0232  0.2717  1027.3536  0.148314 -398.072832 -398.064435 -398.063491 -398.105277  32.789 -1718.220043 -1728.948565 -1739.024477 -1595.341859
68263    gdb_68264             CC12CC(N1)C2(O)C#C       2.43517    1.497890    1.444530   2.6439   78.46 -0.2435  0.0405  0.2840  1035.4093  0.146091 -401.848049 -401.839593 -401.838648 -401.880514  33.584 -1738.041798 -1748.733924 -1758.809208 -1615.536353
68264    gdb_68265             CC12CC(N1)C2(O)C#N       2.43143    1.515270    1.462060   4.8997   73.13 -0.2702  0.0201  0.2903  1008.3624  0.135677 -417.954376 -417.946245 -417.945300 -417.986685  31.610 -1656.158776 -1666.165662 -1675.647950 -1539.932814
68265    gdb_68266             CC12CC(O1)C2(C)C#C       2.40870    1.473280    1.410770   1.2886   82.01 -0.2365  0.0387  0.2752  1068.1736  0.156064 -385.799318 -385.790305 -385.789361 -385.832267  35.191 -1856.066828 -1867.298612 -1877.967520 -1727.487724
68266    gdb_68267             CC12CC(O1)C2(C)C#N       2.40376    1.491030    1.425580   2.3958   76.60 -0.2585  0.0187  0.2772  1041.1059  0.145765 -401.907207 -401.898532 -401.897588 -401.940009  33.125 -1775.163975 -1785.718677 -1795.794589 -1652.870001
68267    gdb_68268             CC12CC(O1)C2(N)C#N       2.46843    1.492000    1.445210   2.6119   73.24 -0.2560  0.0161  0.2722  1014.3222  0.135031 -417.952552 -417.944127 -417.943182 -417.985066  32.540 -1655.014199 -1664.836598 -1674.318886 -1538.916877
68268    gdb_68269             CC12CC(O1)C2(O)C#C       2.51637    1.466030    1.434550   2.7273   75.08 -0.2373  0.0259  0.2632  1026.2079  0.132112 -421.720947 -421.712007 -421.711063 -421.754016  34.125 -1670.555087 -1680.054946 -1689.537862 -1555.166222
68269    gdb_68270             CC12CC(O1)C2(O)C#N       2.49012    1.499690    1.453020   3.5248   69.46 -0.2770  0.0125  0.2896   995.6991  0.122459 -437.832886 -437.824731 -437.823787 -437.865257  31.338 -1592.193646 -1601.296919 -1610.186839 -1482.744154
68270    gdb_68271             CC12CN(C1)C2(C)C#C       2.32141    1.510810    1.430610   1.9665   85.86 -0.2264  0.0311  0.2576  1079.1654  0.169061 -365.903202 -365.894111 -365.893167 -365.936348  35.456 -1908.984034 -1921.055425 -1932.317329 -1773.790985
68271    gdb_68272             CC12CN(C1)C2(C)C#N       2.31889    1.529360    1.447850   4.3872   80.23 -0.2475  0.0114  0.2589  1052.0416  0.158732 -382.010909 -382.002152 -382.001208 -382.043909  33.414 -1827.966975 -1839.358773 -1850.027681 -1699.059684
68272    gdb_68273             NC1(C#N)C2CC1(O)C2       2.41691    1.520800    1.441230   3.9206   73.24 -0.2648  0.0266  0.2913  1007.2969  0.136480 -417.963199 -417.954936 -417.953992 -417.995544  32.222 -1661.695288 -1671.619343 -1681.102259 -1545.491916
68273    gdb_68274             NC12CC(C1)C2(N)C#N       2.39935    1.509630    1.475010   3.2233   76.82 -0.2509  0.0290  0.2798  1019.0750  0.149052 -398.083540 -398.075071 -398.074126 -398.116072  33.142 -1724.939410 -1735.622751 -1745.698035 -1602.115818
68274    gdb_68275             NC12CC(C1)C2(O)C#N       2.42599    1.520030    1.471550   4.1688   73.28 -0.2480  0.0204  0.2683  1002.6850  0.136095 -417.961839 -417.953486 -417.952542 -417.994254  32.483 -1660.841875 -1670.709455 -1680.192371 -1544.682429
68275    gdb_68276             OC12CC(C1)C2(O)C#C       2.46347    1.499940    1.444840   1.5621   74.98 -0.2444  0.0338  0.2782  1013.1051  0.133862 -421.736666 -421.728167 -421.727223 -421.769089  33.627 -1680.418901 -1690.195491 -1699.678408 -1564.624666
68276    gdb_68277             OC12CC(C1)C2(O)C#N       2.45949    1.518720    1.460570   3.7749   69.61 -0.2747  0.0150  0.2897   986.2985  0.123620 -437.843048 -437.834961 -437.834017 -437.875214  31.483 -1598.570392 -1607.716336 -1616.606256 -1488.992261
68277    gdb_68278             CC1(C=O)C2CC1(O)C2       2.32015    1.511430    1.425250   2.8893   75.94 -0.2410 -0.0211  0.2199  1047.7608  0.157291 -422.981521 -422.972613 -422.971669 -423.014926  33.769 -1833.724998 -1845.022042 -1855.690950 -1705.176014
68278    gdb_68279             CC1(C=O)N2CC1(O)C2       2.25307    1.683040    1.489010   0.9429   72.17 -0.2545 -0.0396  0.2149   995.7445  0.145767 -439.010966 -439.002298 -439.001353 -439.044195  32.735 -1703.597829 -1714.156295 -1724.231580 -1581.315777
68279    gdb_68280             CC12CC(C1)C2(C)C=O       2.26721    1.481900    1.409010   2.7133   83.43 -0.2415 -0.0218  0.2197  1098.6749  0.180810 -387.054091 -387.044921 -387.043977 -387.087700  34.950 -2015.596559 -2028.506929 -2040.361829 -1874.060649
68280    gdb_68281             CC12CC(C1)C2(O)C=O       2.17262    1.650060    1.474320   3.0184   76.10 -0.2467 -0.0310  0.2157  1028.5661  0.156929 -422.983750 -422.974687 -422.973743 -423.017493  33.961 -1835.123715 -1846.323496 -1856.992404 -1706.786829
68281    gdb_68282             CC12CC(N1)C2(O)C=O       2.25169    1.610480    1.476530   2.4131   72.82 -0.2517 -0.0371  0.2146  1012.3625  0.146247 -439.026584 -439.018117 -439.017173 -439.059767  32.381 -1713.398264 -1724.082860 -1734.158772 -1591.087348
68282    gdb_68283             CC12CC(O1)C2(C)C=O       2.37499    1.501020    1.387760   1.8689   76.38 -0.2397 -0.0324  0.2074  1061.4998  0.156093 -422.973456 -422.964467 -422.963522 -423.006814  33.980 -1828.664137 -1839.910354 -1850.578634 -1700.085661
68283    gdb_68284             CC12CC(O1)C2(O)C=O       2.31191    1.588380    1.462020   1.0823   68.99 -0.2522 -0.0443  0.2079  1000.8931  0.132965 -458.905740 -458.897222 -458.896278 -458.939116  32.178 -1649.838505 -1659.602545 -1669.085461 -1534.386262
68284    gdb_68285             CC12CN(C1)C2(C)C=O       2.29316    1.500350    1.436890   3.8670   79.94 -0.2334 -0.0289  0.2045  1074.0672  0.169185 -403.076406 -403.067383 -403.066439 -403.109915  34.132 -1880.995251 -1893.108684 -1904.370588 -1745.773964
68285    gdb_68286             OC12CC(C1)C2(O)C=O       2.34794    1.541670    1.451960   2.7104   69.19 -0.2447 -0.0360  0.2087  1001.4521  0.134024 -458.912114 -458.903712 -458.902768 -458.944872  32.343 -1653.838248 -1663.675079 -1673.157995 -1537.998204
68286    gdb_68287              CC12CC(C1)C21CCC1       2.68568    1.425800    1.329680   0.1946   89.99 -0.2703  0.0884  0.3587  1135.5175  0.206622 -351.104051 -351.095658 -351.094714 -351.136662  33.998 -2183.280141 -2198.455819 -2211.496711 -2028.003039
68287    gdb_68288              CC12CC(C1)C21CCO1       2.70227    1.519230    1.392900   1.5124   82.81 -0.2324  0.0896  0.3221  1069.6154  0.182893 -387.033917 -387.025730 -387.024786 -387.066453  32.366 -2002.937192 -2016.464403 -2028.319304 -1860.727965
68288    gdb_68289              CC12CC(C1)C21COC1       2.71192    1.452680    1.335910   1.9542   82.35 -0.2410  0.0762  0.3172  1087.0728  0.182710 -387.022663 -387.014432 -387.013488 -387.055370  32.244 -1995.875206 -2009.374807 -2021.229707 -1853.773283
68289    gdb_68290              CC12CC(O1)C21CCC1       2.82918    1.408780    1.327790   1.8188   82.67 -0.2265  0.0841  0.3106  1104.0273  0.181839 -387.019722 -387.011349 -387.010404 -387.052480  33.106 -1994.029702 -2007.440197 -2019.294469 -1851.959782
68290    gdb_68291              CC12CC(O1)C21CCO1       2.84030    1.492350    1.386480   1.1459   75.65 -0.2377  0.0764  0.3141  1040.7785  0.158250 -422.948450 -422.940347 -422.939403 -422.980989  31.367 -1812.972647 -1824.774837 -1835.443745 -1683.880241
68291    gdb_68292              CC12CC(O1)C21COC1       2.85177    1.432080    1.331210   1.9006   75.15 -0.2385  0.0772  0.3156  1056.8464  0.158085 -422.936936 -422.928782 -422.927838 -422.969687  31.272 -1805.747509 -1817.517695 -1828.186603 -1676.788134
68292    gdb_68293              CC12CN(C1)C21COC1       2.75021    1.479220    1.349100   2.7038   78.63 -0.2351  0.0697  0.3048  1062.8330  0.171055 -403.049452 -403.041366 -403.040422 -403.081956  31.509 -1864.081373 -1876.782783 -1888.044687 -1728.229439
68293    gdb_68294              OC12CC(C1)C21CCC1       2.75674    1.441800    1.354450   1.1558   82.61 -0.2559  0.0796  0.3355  1084.7470  0.183078 -387.031935 -387.023792 -387.022847 -387.064391  32.851 -2001.693469 -2015.248291 -2027.102564 -1859.434041
68294    gdb_68295              OC12CC(C1)C21CCO1       2.78598    1.532520    1.417650   1.7743   75.51 -0.2340  0.0776  0.3116  1020.8915  0.159463 -422.960119 -422.952245 -422.951301 -422.992370  31.132 -1820.295050 -1832.240939 -1842.909847 -1691.021921
68295    gdb_68296              OC12CC(C1)C21COC1       2.80575    1.461710    1.358660   3.1678   75.08 -0.2400  0.0717  0.3116  1038.4069  0.159378 -422.949722 -422.941842 -422.940898 -422.982003  30.984 -1813.770839 -1825.712963 -1836.381871 -1684.516535
68296    gdb_68297              OC12CN(C1)C21CCC1       2.71539    1.524140    1.395990   1.5254   79.17 -0.2404  0.0704  0.3108  1044.9240  0.171548 -403.062643 -403.054659 -403.053714 -403.094915  32.012 -1872.358844 -1885.124260 -1896.385536 -1736.361329
68297    gdb_68298              OC12CN(C1)C21COC1       2.84083    1.488280    1.371730   3.3336   71.72 -0.2468  0.0633  0.3101  1013.7615  0.147617 -438.978801 -438.971031 -438.970087 -439.010966  30.258 -1683.414002 -1694.535971 -1704.611883 -1560.464281
68298    gdb_68299              CC12CC(C1)C2C1CC1       3.02372    1.205290    1.091930   0.2896   90.11 -0.2651  0.0926  0.3577  1258.7617  0.206618 -351.095289 -351.086705 -351.085761 -351.128551  34.257 -2177.781907 -2192.837731 -2205.878623 -2022.913313
68299    gdb_68300              CC12CC(C1)C2C1CO1       3.08896    1.258600    1.128040   1.5989   83.25 -0.2608  0.0875  0.3483  1190.0733  0.182723 -387.018754 -387.010426 -387.009482 -387.051972  32.464 -1993.422273 -2006.861006 -2018.715906 -1851.641007
68300    gdb_68301              CC12CC(C1)C2N1CC1       2.92561    1.312190    1.094880   0.9964   88.01 -0.2320  0.0974  0.3294  1215.8240  0.194703 -367.135973 -367.127575 -367.126630 -367.168943  33.303 -2054.707312 -2068.990672 -2081.437940 -1906.032860
68301    gdb_68302              CC12CC(O1)C2C1CC1       3.04727    1.227790    1.045260   1.6659   83.66 -0.2310  0.0962  0.3273  1242.9865  0.181861 -387.016369 -387.007857 -387.006913 -387.049571  33.386 -1991.925664 -2005.248935 -2017.103835 -1850.134358
68302    gdb_68303              CC12CC(O1)C2C1CO1       3.14004    1.222540    1.046280   2.4972   76.23 -0.2375  0.0794  0.3169  1199.6449  0.157890 -422.937840 -422.929568 -422.928624 -422.970943  31.666 -1806.314777 -1818.010917 -1828.679825 -1677.576286
68303    gdb_68304              CC12CC(O1)C2N1CC1       3.13992    1.340840    1.202230   1.4792   79.99 -0.2238  0.0886  0.3123  1130.3742  0.170017 -403.048208 -403.039843 -403.038898 -403.081211  32.490 -1863.300752 -1875.827086 -1887.088363 -1727.761945
68304    gdb_68305              CC12CN(C1)C2C1CN1       3.19237    1.240730    1.111770   2.4586   82.84 -0.2312  0.0715  0.3027  1198.9547  0.184071 -383.162146 -383.153828 -383.152884 -383.195303  32.384 -1922.526934 -1935.971314 -1947.826214 -1780.347199
68305    gdb_68306              CC12CN(C1)C2C1CO1       3.09852    1.312240    1.152400   1.9964   79.65 -0.2278  0.0757  0.3035  1151.9601  0.171325 -403.043537 -403.035377 -403.034433 -403.076458  31.625 -1860.369657 -1873.024631 -1884.286535 -1724.779395
68306    gdb_68307              OC12CC(C1)C2C1CC1       3.10150    1.215110    1.103550   1.1743   82.54 -0.2558  0.0794  0.3353  1207.2627  0.183125 -387.023003 -387.014714 -387.013770 -387.056039  33.075 -1996.088559 -2009.551764 -2021.406664 -1854.193086
68307    gdb_68308              OC12CC(C1)C2C1CO1       3.18485    1.265210    1.141850   1.3632   75.59 -0.2549  0.0777  0.3326  1138.7769  0.159204 -422.946333 -422.938292 -422.937348 -422.979271  31.292 -1811.644211 -1823.485306 -1834.154214 -1682.802180
68308    gdb_68309              OC12CC(C1)C2N1CC1       3.14354    1.274380    1.147190   2.0465   79.55 -0.2248  0.0846  0.3094  1154.4730  0.171410 -403.059282 -403.051196 -403.050251 -403.092118  32.080 -1870.249786 -1882.951196 -1894.212473 -1734.606186
68309    gdb_68310              OC12CN(C1)C2C1CC1       3.03873    1.236290    1.050000   1.4905   80.36 -0.2379  0.0704  0.3083  1215.6863  0.171628 -403.052631 -403.044449 -403.043505 -403.085705  32.282 -1866.076224 -1878.717393 -1889.979297 -1730.581971
68310    gdb_68311              OC12CN(C1)C2C1CN1       3.25923    1.251990    1.120990   2.3823   75.68 -0.2396  0.0609  0.3004  1147.8709  0.160547 -419.091818 -419.083769 -419.082825 -419.125023  31.163 -1742.062248 -1753.897695 -1764.566603 -1613.027572
68311    gdb_68312              OC12CN(C1)C2C1CO1       3.19149    1.318310    1.167720   1.4868   72.40 -0.2459  0.0667  0.3126  1100.6854  0.147817 -438.973098 -438.965230 -438.964286 -439.005742  30.399 -1679.835318 -1690.895792 -1700.971704 -1557.186174
68312    gdb_68313               CC12CC(C1)C2CC#C       2.93651    1.206550    1.013740   0.5445   88.69 -0.2571  0.0582  0.3153  1256.6641  0.181600 -349.877597 -349.868656 -349.867712 -349.911317  34.921 -2041.520838 -2054.575535 -2066.430435 -1900.310605
68313    gdb_68314               CC12CC(C1)C2CC#N       2.95236    1.212500    1.018520   3.8395   83.66 -0.3049  0.0382  0.3432  1227.1355  0.171386 -365.986843 -365.978266 -365.977322 -366.020488  32.798 -1961.469515 -1973.863445 -1985.125349 -1826.589593
68314    gdb_68315               CC12CC(C1)N2CC#N       3.40322    1.103810    0.981960   4.9144   81.32 -0.2374  0.0295  0.2670  1254.2378  0.158880 -382.011258 -382.002763 -382.001819 -382.044852  32.357 -1828.185976 -1839.742181 -1850.411089 -1699.651425
68315    gdb_68316               CC12CC(O1)C2CC#C       3.56459    1.052820    0.940430   1.8847   82.01 -0.2366  0.0570  0.2936  1301.5235  0.156826 -385.796221 -385.787355 -385.786411 -385.829921  33.959 -1854.123433 -1865.447460 -1876.116368 -1726.015588
68316    gdb_68317               CC12CC(O1)C2CC#N       3.57366    1.054290    0.942040   4.4384   76.96 -0.2529  0.0367  0.2896  1271.8029  0.146645 -401.905232 -401.896768 -401.895823 -401.938700  31.804 -1773.924645 -1784.611751 -1794.687035 -1652.048592
68317    gdb_68318               CC12CN(C1)C2CC#C       2.93894    1.208460    1.009890   1.6116   84.92 -0.2298  0.0505  0.2803  1243.4744  0.170089 -365.902324 -365.893494 -365.892550 -365.936045  34.095 -1908.433082 -1920.668252 -1931.930156 -1773.600850
68318    gdb_68319               CC12CN(C1)C2CC#N       2.95449    1.208250    1.010460   3.0506   79.97 -0.2436  0.0298  0.2734  1217.7652  0.159822 -382.010627 -382.002156 -382.001212 -382.044269  32.005 -1827.790017 -1839.361283 -1850.030191 -1699.285587
68319    gdb_68320               OC12CC(C1)C2CC#C       3.43319    1.046210    0.936820   1.7698   81.67 -0.2552  0.0596  0.3148  1296.6953  0.158208 -385.804909 -385.796284 -385.795340 -385.838412  33.671 -1859.575231 -1871.050488 -1881.719396 -1731.343767
68320    gdb_68321               OC12CC(C1)C2CC#N       3.43819    1.047990    0.938110   4.8434   76.63 -0.2755  0.0396  0.3151  1267.3191  0.148024 -401.914075 -401.905835 -401.904891 -401.947397  31.530 -1779.473707 -1790.301375 -1800.377287 -1657.506038
68321    gdb_68322               OC12CN(C1)C2CC#C       3.08823    1.174590    1.004400   1.9401   78.28 -0.2483  0.0526  0.3009  1218.2977  0.146549 -401.830824 -401.822279 -401.821335 -401.864320  32.886 -1727.232955 -1737.869233 -1747.945145 -1605.374472
68322    gdb_68323               OC12CN(C1)C2CC#N       3.11612    1.170130    1.003460   4.6446   73.31 -0.2626  0.0320  0.2946  1193.3844  0.136290 -417.938836 -417.930660 -417.929716 -417.972197  30.786 -1646.407286 -1656.385934 -1665.868850 -1530.841463
68323    gdb_68324               CC12CC(C1)C2CC=O       2.89588    1.167830    0.994640   2.4475   83.89 -0.2477 -0.0205  0.2272  1269.0461  0.181563 -387.055442 -387.046505 -387.045561 -387.089905  33.668 -2016.444323 -2029.500903 -2041.355803 -1875.444306
68324    gdb_68325               CC12CC(C1)C2NC=O       2.91018    1.132990    1.023820   3.6311   82.11 -0.2438  0.0304  0.2743  1261.9562  0.171366 -403.131777 -403.123074 -403.122130 -403.165992  32.959 -1915.741051 -1928.055288 -1939.317192 -1780.962786
68325    gdb_68326               CC12CC(C1)C2OC=N       3.33176    1.049960    0.937550   3.1555   83.20 -0.2553  0.0248  0.2801  1332.1235  0.170698 -403.102997 -403.094232 -403.093288 -403.137322  32.809 -1897.681342 -1909.956673 -1921.218577 -1762.972103
68326    gdb_68327               CC12CC(C1)C2OC=O       3.27550    1.044610    0.932300   3.9463   78.53 -0.2766  0.0091  0.2857  1311.1594  0.158475 -423.006279 -422.997719 -422.996775 -423.040389  31.836 -1849.260865 -1860.776283 -1871.445191 -1721.154276
68327    gdb_68328               CC12CC(C1)N2CC=O       3.11219    1.128090    0.986170   2.9672   80.86 -0.2281 -0.0206  0.2076  1262.9738  0.168976 -403.083755 -403.074863 -403.073919 -403.118022  33.355 -1885.606814 -1897.802452 -1909.064356 -1750.861179
68328    gdb_68329               CC12CC(O1)C2CC=O       3.48656    0.971140    0.874870   2.9241   77.46 -0.2454 -0.0203  0.2251  1362.2504  0.156791 -422.973733 -422.964884 -422.963940 -423.008022  32.713 -1828.837957 -1840.172025 -1850.840933 -1700.843692
68329    gdb_68330               CC12CC(O1)C2NC=O       3.13311    1.113060    1.023910   2.3881   75.00 -0.2489  0.0263  0.2752  1228.9368  0.146836 -439.051452 -439.042982 -439.042038 -439.085030  31.730 -1729.003158 -1739.685871 -1749.761783 -1606.940107
68330    gdb_68331               CC12CC(O1)C2OC=N       3.20791    1.220200    1.092810   3.6614   75.10 -0.2441  0.0321  0.2763  1170.5890  0.146113 -439.013313 -439.004766 -439.003822 -439.046948  31.838 -1705.070592 -1715.704987 -1725.780899 -1583.043310
68331    gdb_68332               CC12CC(O1)C2OC=O       3.27164    1.206450    1.078370   4.8731   70.27 -0.2570  0.0137  0.2707  1154.6030  0.133849 -458.916695 -458.908345 -458.907401 -458.949986  30.849 -1656.712866 -1666.582328 -1676.065244 -1541.207285
68332    gdb_68333               CC12CN(C1)C2CC=O       2.92030    1.142120    0.969340   1.7317   80.28 -0.2349 -0.0272  0.2078  1274.4905  0.169971 -403.079783 -403.070914 -403.069970 -403.114649  32.874 -1883.114348 -1895.324419 -1906.586323 -1748.744591
68333    gdb_68334               OC12CC(C1)C2CC=O       3.17239    1.070000    0.938900   4.1899   76.90 -0.2413 -0.0146  0.2267  1285.4093  0.158173 -422.983036 -422.974410 -422.973466 -423.017123  32.481 -1834.675674 -1846.149676 -1856.818584 -1706.554651
68334    gdb_68335               OC12CC(C1)C2NC=O       3.29015    1.178510    1.024560   3.9061   73.37 -0.2487  0.0295  0.2782  1187.4273  0.147858 -439.058731 -439.050372 -439.049428 -439.092520  31.615 -1733.570796 -1744.323163 -1754.399075 -1611.640150
68335    gdb_68336               OC12CC(C1)C2OC=N       3.49306    1.044020    0.940860   2.3906   75.42 -0.2580  0.0196  0.2776  1285.0856  0.147319 -439.030096 -439.021720 -439.020776 -439.063898  31.508 -1715.602076 -1726.343775 -1736.419687 -1593.679587
68336    gdb_68337               OC12CC(C1)C2OC=O       3.46461    1.031630    0.931690   2.7177   70.85 -0.2707  0.0031  0.2737  1269.5411  0.135034 -458.932990 -458.924766 -458.923821 -458.966908  30.560 -1666.938125 -1676.886653 -1686.368942 -1551.825992
68337    gdb_68338               OC12CN(C1)C2CC=O       3.11238    1.098280    0.954310   3.0219   73.41 -0.2505 -0.0230  0.2274  1255.7388  0.146391 -439.009077 -439.000518 -438.999573 -439.043283  31.707 -1702.412464 -1713.039329 -1723.114614 -1580.743489
68338    gdb_68339              CC12CC(C1)C=C2C#C       2.87856    1.502450    1.170240   0.7507   90.82 -0.2132 -0.0224  0.1908  1102.0713  0.158954 -348.703793 -348.695647 -348.694703 -348.735998  32.842 -1932.799884 -1944.576345 -1955.245253 -1804.009936
68339    gdb_68340              CC12CC(C1)C=C2C#N       2.86872    1.512080    1.174530   4.5311   84.01 -0.2461 -0.0470  0.1991  1076.6991  0.148931 -364.809715 -364.801970 -364.801025 -364.841754  30.554 -1850.662720 -1861.801633 -1871.876917 -1728.145981
68340    gdb_68341              CC12CC(N1)C=C2C#N       2.93554    1.520080    1.183760   4.8510   80.20 -0.2467 -0.0522  0.1945  1054.0868  0.137332 -380.842952 -380.835317 -380.834373 -380.874925  29.877 -1722.915066 -1733.233824 -1742.716740 -1606.734284
68341    gdb_68342              CC12CC(O1)C=C2C#C       2.99099    1.512630    1.182680   1.5397   82.99 -0.2248 -0.0345  0.1903  1061.9228  0.134527 -384.623020 -384.615024 -384.614080 -384.655192  31.623 -1745.780866 -1755.873721 -1765.356637 -1630.085149
68342    gdb_68343              CC12CC(O1)C=C2C#N       2.98304    1.519970    1.186030   3.9552   76.35 -0.2571 -0.0600  0.1971  1037.3636  0.124426 -400.727404 -400.719805 -400.718861 -400.759399  29.365 -1662.678594 -1672.131390 -1681.021310 -1553.249182
68343    gdb_68344              OC12CC(C1)C=C2C#C       3.02351    1.526240    1.201500   1.1651   83.90 -0.2225 -0.0324  0.1901  1045.6907  0.135237 -384.631364 -384.623407 -384.622462 -384.663579  31.656 -1751.016801 -1761.134129 -1770.616417 -1635.348067
68344    gdb_68345              OC12CC(C1)C=C2C#N       2.98118    1.527080    1.197060   4.1138   77.02 -0.2527 -0.0543  0.1985  1027.4301  0.125283 -400.735269 -400.727784 -400.726840 -400.767114  29.383 -1667.613953 -1677.138284 -1686.028204 -1558.090414
68345    gdb_68346              CC12CC(C1)C=C2C=O       2.81023    1.542220    1.181930   3.3710   83.84 -0.2441 -0.0574  0.1867  1083.6244  0.159514 -385.881773 -385.873818 -385.872874 -385.914103  31.260 -1907.808083 -1919.703771 -1930.372679 -1778.840550
68346    gdb_68347              CC12CC(O1)C=C2C=O       2.89774    1.564360    1.200950   3.0834   75.81 -0.2501 -0.0695  0.1806  1040.1362  0.135055 -421.799554 -421.791716 -421.790772 -421.831863  30.091 -1719.881687 -1730.073061 -1739.555977 -1604.015915
68347    gdb_68348              OC12CC(C1)C=C2C=O       2.98252    1.589730    1.233230   3.7622   76.94 -0.2457 -0.0736  0.1722  1016.6059  0.136520 -421.813329 -421.806009 -421.805065 -421.844996  29.404 -1728.525624 -1739.042047 -1748.524963 -1612.256991
68348    gdb_68349              CC12CC(C1)C=CC2=O       2.42274    2.014580    1.335250   3.3741   80.70 -0.2358 -0.0484  0.1874   994.9425  0.160819 -385.916696 -385.909111 -385.908166 -385.948253  30.766 -1929.722579 -1941.850446 -1952.518726 -1800.269983
68349    gdb_68350              CC12CC(O1)C=CC2=O       2.44796    2.107200    1.370360   3.2318   73.26 -0.2302 -0.0600  0.1703   949.1350  0.136295 -421.835425 -421.827942 -421.826998 -421.867044  29.575 -1742.391063 -1752.805202 -1762.288118 -1626.092310
68350    gdb_68351              OC12CC(C1)C=CC2=O       2.51955    2.045210    1.368710   3.4352   73.97 -0.2574 -0.0614  0.1961   940.0336  0.137920 -421.850509 -421.843588 -421.842644 -421.881395  28.780 -1751.856408 -1762.623208 -1772.106124 -1635.097691
68351    gdb_68352              CC12CC(C1)C=CC=C2       2.79381    1.708820    1.277660   0.5031   89.26 -0.2066 -0.0261  0.1806  1061.5511  0.185161 -349.960897 -349.953257 -349.952313 -349.992250  32.058 -2093.792338 -2107.663424 -2119.518324 -1951.096791
68352    gdb_68353              CC12CC(O1)C=CC=C2       2.90589    1.773540    1.325850   1.5324   82.03 -0.2197 -0.0432  0.1764  1007.4912  0.160753 -385.885486 -385.878038 -385.877094 -385.916728  30.735 -1910.138024 -1922.351859 -1933.020767 -1780.487762
68353    gdb_68354              OC12CC(C1)C=CC=C2       2.82447    1.736860    1.292680   1.0894   81.74 -0.2111 -0.0316  0.1796  1009.7319  0.161468 -385.888482 -385.881105 -385.880161 -385.919620  30.938 -1912.018040 -1924.276429 -1934.945337 -1782.302518
68354    gdb_68355               CC12CC(C1)C=CCC2       2.62078    1.641550    1.237720   0.2913   89.94 -0.2291  0.0235  0.2526  1118.0133  0.208304 -351.160324 -351.152208 -351.151264 -351.192204  33.798 -2218.591955 -2233.941453 -2246.982345 -2062.856144
68355    gdb_68356               CC12CC(C1)C=CCO2       2.69588    1.742530    1.300770   1.0645   83.25 -0.2336  0.0157  0.2493  1051.2756  0.183710 -387.080542 -387.072605 -387.071661 -387.112294  32.627 -2032.194799 -2045.878888 -2057.733788 -1889.493605
68356    gdb_68357               CC12CC(C1)N=COC2       2.77214    1.722550    1.297190   2.5344   79.20 -0.2393  0.0292  0.2685  1030.5541  0.172818 -403.148182 -403.140240 -403.139295 -403.180537  31.314 -1926.035337 -1938.827107 -1950.088384 -1790.089904
68357    gdb_68358               CC12CC(O1)C=CCC2       2.74772    1.688670    1.279430   1.7391   82.62 -0.2313  0.0083  0.2395  1064.4785  0.184088 -387.090473 -387.082539 -387.081595 -387.122271  32.449 -2038.426591 -2052.112562 -2063.967462 -1895.754262
68358    gdb_68359               OC12CC(C1)C=CCC2       2.64972    1.667480    1.250660   1.3691   82.65 -0.2333  0.0198  0.2531  1066.0798  0.184617 -387.089351 -387.081452 -387.080508 -387.121084  32.725 -2037.722526 -2051.430460 -2063.285360 -1895.009409
68359    gdb_68360               OC12CC(C1)N=COC2       2.79316    1.753530    1.312110   2.1574   72.03 -0.2445  0.0241  0.2686   979.5050  0.149187 -439.074705 -439.067069 -439.066125 -439.106668  30.160 -1743.594625 -1754.800681 -1764.876593 -1620.518147
68360    gdb_68361             CC12CC(C1)CC(=N)O2       2.68876    1.669530    1.244480   3.3480   80.26 -0.2463  0.0289  0.2752  1066.9527  0.172304 -403.167604 -403.159736 -403.158792 -403.199740  31.854 -1938.222816 -1951.061023 -1962.322927 -1802.139960
68361    gdb_68362             CC12CC(C1)CC(=O)C2       2.74236    1.506520    1.169700   2.8733   81.80 -0.2339 -0.0141  0.2197  1122.2560  0.183218 -387.122790 -387.114634 -387.113690 -387.155524  32.788 -2058.705799 -2072.252464 -2084.107364 -1916.620819
68362    gdb_68363             CC12CC(C1)CC(=O)N2       2.72104    1.595640    1.208130   3.9914   79.11 -0.2347  0.0334  0.2681  1082.2189  0.172691 -403.192246 -403.184274 -403.183330 -403.224402  32.257 -1953.685893 -1966.458839 -1977.720743 -1817.615587
68363    gdb_68364             CC12CC(C1)CC(=O)O2       2.70920    1.666690    1.247000   4.4019   75.21 -0.2572  0.0139  0.2711  1047.3417  0.160144 -423.070084 -423.062417 -423.061473 -423.101899  30.906 -1889.299077 -1901.374860 -1912.043768 -1759.752354
68364    gdb_68365             CC12CC(C1)NC(=O)C2       2.89325    1.508070    1.187240   3.8545   78.86 -0.2354  0.0330  0.2684  1093.4239  0.172648 -403.190664 -403.182661 -403.181717 -403.222894  32.284 -1952.693174 -1965.446667 -1976.708571 -1816.669303
68365    gdb_68366             CC12CC(C1)NC(=O)N2       2.85609    1.612480    1.237600   4.2771   75.23 -0.2329  0.0557  0.2886  1047.5804  0.161528 -419.248984 -419.241151 -419.240207 -419.280695  31.932 -1840.685327 -1852.656317 -1863.325225 -1710.713153
68366    gdb_68367             CC12CC(C1)NC(=O)O2       2.84780    1.674370    1.269480   5.1042   71.81 -0.2477  0.0530  0.3006  1017.3921  0.148756 -439.128285 -439.120563 -439.119619 -439.160209  30.746 -1777.216557 -1788.368647 -1798.444559 -1654.115607
68367    gdb_68368             CC12CC(C1)OC(=N)C2       2.93802    1.529250    1.208920   3.3146   80.11 -0.2474  0.0281  0.2755  1086.2345  0.172363 -403.164464 -403.156599 -403.155655 -403.196635  31.792 -1936.252438 -1949.092527 -1960.354431 -1800.191544
68368    gdb_68369             CC12CC(C1)OC(=N)O2       2.89052    1.690800    1.288040   4.6859   73.40 -0.2399  0.0536  0.2936  1013.3960  0.148380 -439.095454 -439.087927 -439.086983 -439.127204  30.272 -1756.614809 -1767.889263 -1777.965175 -1633.404672
68369    gdb_68370             CC12CC(C1)OC(=O)C2       2.95322    1.526990    1.209880   4.5316   74.91 -0.2587  0.0128  0.2714  1066.3821  0.160195 -423.066792 -423.059123 -423.058179 -423.098632  30.852 -1887.233318 -1899.307846 -1909.976754 -1757.702282
68370    gdb_68371             CC12CC(C1)OC(=O)N2       2.92102    1.622490    1.252660   5.3959   71.75 -0.2479  0.0541  0.3020  1025.7837  0.148775 -439.126733 -439.118984 -439.118040 -439.158813  30.707 -1776.242663 -1787.377810 -1797.453722 -1653.239604
68371    gdb_68372             CC12CC(C1)OC(=O)O2       2.90640    1.691290    1.291070   5.6358   68.22 -0.2811  0.0405  0.3216   993.3101  0.136483 -459.004239 -458.996942 -458.995998 -459.035717  29.103 -1711.647514 -1722.177743 -1731.660659 -1595.004259
68372    gdb_68373             CC12CC(CC(=O)C1)O2       2.91207    1.530640    1.208940   2.5149   74.70 -0.2406 -0.0175  0.2232  1067.9612  0.159272 -423.051222 -423.043319 -423.042375 -423.083529  31.367 -1877.463002 -1889.390693 -1900.059601 -1748.225014
68373    gdb_68374             CC12CN(C1)CC(=N)O2       2.74490    1.706120    1.262900   3.0742   76.61 -0.2264  0.0231  0.2495  1037.1868  0.160722 -419.192963 -419.185253 -419.184308 -419.224901  30.989 -1805.531646 -1817.579819 -1828.248099 -1675.701916
68374    gdb_68375             CC12CN(C1)CC(=O)C2       2.81318    1.538390    1.189320   2.6762   78.17 -0.2082 -0.0200  0.1882  1090.4244  0.171598 -403.148909 -403.140919 -403.139975 -403.181256  31.949 -1926.491536 -1939.253186 -1950.515090 -1790.541083
68375    gdb_68376             CC12CN(C1)CC(=O)N2       2.78067    1.630500    1.226650   3.9451   75.30 -0.2134  0.0273  0.2407  1051.7673  0.160961 -419.217034 -419.209153 -419.208209 -419.249135  31.507 -1820.636415 -1832.577284 -1843.246192 -1690.908969
68376    gdb_68377             CC12CN(C1)CC(=O)O2       2.76451    1.703260    1.265240   3.6485   71.46 -0.2266  0.0072  0.2339  1017.8069  0.148535 -439.094988 -439.087468 -439.086524 -439.126658  30.060 -1756.322390 -1767.601237 -1777.677149 -1633.062052
68377    gdb_68378             OC12CC(C1)CC(=O)C2       2.79280    1.519360    1.180520   1.9584   74.48 -0.2407 -0.0199  0.2208  1070.3426  0.159732 -423.050143 -423.042297 -423.041353 -423.082521  31.590 -1876.785920 -1888.749379 -1899.418287 -1747.592485
68378    gdb_68379             OC12CC(C1)NC(=O)C2       2.94994    1.521650    1.199050   2.9289   71.58 -0.2407  0.0272  0.2679  1041.1742  0.149139 -439.117842 -439.110150 -439.109205 -439.149756  31.073 -1770.663481 -1781.834396 -1791.909680 -1647.556255
68379    gdb_68380             OC12CC(C1)OC(=N)C2       2.99254    1.544740    1.221500   2.3382   72.80 -0.2529  0.0223  0.2751  1033.7474  0.148852 -439.091270 -439.083716 -439.082772 -439.123139  30.575 -1753.989311 -1765.246823 -1775.322735 -1630.853848
68380    gdb_68381             OC12CC(C1)OC(=O)C2       3.01059    1.541040    1.222100   3.5496   67.71 -0.2640  0.0068  0.2708  1014.2312  0.136677 -458.993286 -458.985928 -458.984983 -459.024846  29.632 -1704.774408 -1715.266359 -1724.748647 -1588.182608
68381    gdb_68382             OC12CN(C1)CC(=O)C2       2.85755    1.553280    1.200530   1.7669   71.14 -0.2174 -0.0262  0.1911  1038.8303  0.148046 -439.076034 -439.068321 -439.067377 -439.108141  30.775 -1744.428584 -1755.586322 -1765.662234 -1621.442468
68382    gdb_68383              CC12CC(C1)CC1CC21       2.41725    1.887380    1.381130   0.1241   88.05 -0.2519  0.0861  0.3380  1052.4204  0.208799 -351.149227 -351.141579 -351.140635 -351.180519  32.865 -2211.628488 -2227.271659 -2240.312552 -2055.523701
68383    gdb_68384              CC12CC(C1)CC1OC21       2.52421    1.906200    1.413790   1.7258   80.79 -0.2593  0.0879  0.3472  1004.6716  0.184613 -387.079173 -387.071739 -387.070794 -387.110367  31.298 -2031.335739 -2045.335465 -2057.189738 -1888.284395
68384    gdb_68385              CC12CC(C1)CN1CC21       2.50220    1.902210    1.408910   1.3980   84.82 -0.2153  0.0873  0.3026  1022.3142  0.196918 -367.183467 -367.175932 -367.174988 -367.214697  32.006 -2084.510224 -2099.335125 -2111.783021 -1934.743906
68385    gdb_68386              CC12CC(C1)OC1CC21       2.53937    1.911470    1.419930   1.4327   81.00 -0.2288  0.0873  0.3161  1001.1525  0.184280 -387.064441 -387.057003 -387.056058 -387.095589  31.653 -2022.091277 -2036.088492 -2047.942765 -1879.011067
68386    gdb_68387              CC12CC(CC3CC13)O2       2.52419    1.918360    1.423870   1.4701   80.61 -0.2351  0.0850  0.3201  1004.0730  0.184694 -387.076120 -387.068659 -387.067715 -387.107333  31.529 -2029.419954 -2043.402737 -2055.257637 -1886.380533
68387    gdb_68388              CC12CC(CC3NC13)O2       2.59412    1.931420    1.446370   1.3528   77.37 -0.2339  0.0728  0.3068   976.9773  0.173316 -403.120929 -403.113619 -403.112674 -403.152042  30.665 -1908.933834 -1922.122190 -1933.383467 -1772.209035
68388    gdb_68389              CC12CC(CC3OC13)O2       2.63551    1.937550    1.459940   0.3607   73.39 -0.2421  0.0711  0.3132   956.2993  0.160467 -423.004738 -422.997510 -422.996565 -423.035821  29.947 -1848.293874 -1860.645134 -1871.313414 -1718.287814
68389    gdb_68390              CC12CC(CN3CC13)O2       2.61860    1.930910    1.451830   2.3221   77.55 -0.2190  0.0832  0.3022   974.8485  0.172664 -403.108492 -403.101124 -403.100180 -403.139661  30.733 -1901.129504 -1914.281465 -1925.543369 -1764.439846
68390    gdb_68391              OC12CC(C1)CC1CC21       2.44164    1.928110    1.401220   1.3720   80.61 -0.2465  0.0772  0.3238  1001.5067  0.185212 -387.077080 -387.069739 -387.068795 -387.108096  31.687 -2030.022363 -2044.080447 -2055.935347 -1886.859322
68391    gdb_68392              OC12CC(C1)CC1NC21       2.51010    1.940570    1.422240   1.3472   77.31 -0.2383  0.0761  0.3144   974.5401  0.173872 -403.122127 -403.114933 -403.113989 -403.153050  30.823 -1909.685590 -1922.946737 -1934.208641 -1772.841564
68392    gdb_68393              OC12CC(C1)CC1OC21       2.55188    1.947360    1.436040   2.6374   73.32 -0.2562  0.0733  0.3294   953.5975  0.161051 -423.006445 -422.999339 -422.998394 -423.037337  30.083 -1849.365032 -1861.792848 -1872.461128 -1719.239118
68393    gdb_68394              OC12CC(C1)CN1CC21       2.52899    1.943130    1.430100   2.2771   77.45 -0.2196  0.0717  0.2913   971.5901  0.173172 -403.110596 -403.103332 -403.102388 -403.141580  30.914 -1902.449783 -1915.667005 -1926.928909 -1765.644036
68394    gdb_68395              OC12CC(C1)OC1CC21       2.56523    1.953870    1.441650   1.3973   73.67 -0.2330  0.0735  0.3066   950.1604  0.160728 -422.991556 -422.984439 -422.983495 -423.022416  30.437 -1840.022050 -1852.442964 -1863.111872 -1709.876056
68395    gdb_68396              OC12CN(C1)CC1NC21       2.54622    1.997170    1.445660   1.3356   73.76 -0.2100  0.0712  0.2811   944.9231  0.162189 -419.148207 -419.141172 -419.140228 -419.179009  29.946 -1777.446853 -1789.918594 -1800.587502 -1646.904273
68396    gdb_68397              OC12CN(C1)CC1OC21       2.58918    2.003320    1.459360   1.7481   69.79 -0.2190  0.0662  0.2852   924.3326  0.149333 -439.031899 -439.024951 -439.024007 -439.062669  29.211 -1716.733475 -1728.371257 -1738.447169 -1592.908379
68397    gdb_68398              CC1(C)CC2CC1(O)C2       2.15420    1.774250    1.515270   1.2842   84.24 -0.2534  0.0725  0.3260  1054.1308  0.206378 -388.290939 -388.282169 -388.281225 -388.323196  36.313 -2163.878190 -2178.816670 -2191.857562 -2008.122926
68398    gdb_68399              CC1(C)CN2CC1(O)C2       2.19401    1.787120    1.524300   0.9875   80.40 -0.2230  0.0623  0.2853  1031.0622  0.194830 -404.317509 -404.308856 -404.307911 -404.349730  35.413 -2031.946933 -2046.069651 -2058.516919 -1882.546453
68399    gdb_68400              CC1(C)OC2CC1(O)C2       2.18444    1.839480    1.565580   2.1338   77.41 -0.2352  0.0678  0.3029  1005.5971  0.181627 -424.212745 -424.203971 -424.203027 -424.245290  35.304 -1978.477519 -1991.635755 -2003.490655 -1836.017915
68400    gdb_68401              CC1(O)CC2CC1(O)C2       2.19781    1.824940    1.542580   1.9435   77.16 -0.2556  0.0656  0.3212  1004.2379  0.182739 -424.223799 -424.215306 -424.214361 -424.255830  35.084 -1985.414003 -1998.748569 -2010.602842 -1842.631860
68401    gdb_68402              CC1(O)CN2CC1(O)C2       2.23933    1.837510    1.550560   2.1681   73.43 -0.2264  0.0555  0.2819   981.7578  0.171150 -440.249842 -440.241465 -440.240520 -440.281823  34.210 -1853.152049 -1865.670226 -1876.931502 -1716.715904
68402    gdb_68403              CC12CC(C1)CC2(C)C       2.08159    1.758320    1.476720   0.0767   91.46 -0.2796  0.0787  0.3583  1106.1638  0.229896 -352.362165 -352.353139 -352.352195 -352.394622  37.496 -2344.906379 -2361.461949 -2375.688833 -2176.161679
68403    gdb_68404              CC12CC(C1)CC2(C)O       2.13095    1.808520    1.505450   1.2291   84.65 -0.2545  0.0719  0.3265  1055.2702  0.206082 -388.294044 -388.285210 -388.284265 -388.326355  36.431 -2165.826606 -2180.724924 -2193.765189 -2010.105227
68404    gdb_68405              CC12CC(C1)OC2(C)C       2.11810    1.820850    1.528190   1.5416   84.50 -0.2325  0.0792  0.3116  1056.1613  0.205285 -388.286153 -388.277184 -388.276240 -388.318736  36.443 -2160.874932 -2175.688537 -2188.729429 -2005.324236
68405    gdb_68406              CC12CC(CC1(C)C)O2       2.14093    1.792550    1.521040   1.5368   84.08 -0.2381  0.0795  0.3176  1058.7159  0.205227 -388.289573 -388.280584 -388.279640 -388.322144  36.445 -2163.021013 -2177.822068 -2190.862960 -2007.462787
68406    gdb_68407              CC12CC(CC1(C)O)O2       2.20125    1.832620    1.535370   2.7177   77.31 -0.2340  0.0690  0.3030  1012.9882  0.181305 -424.215731 -424.206886 -424.205942 -424.248226  35.443 -1980.351261 -1993.464944 -2005.319844 -1837.860282
68407    gdb_68408              CC12CC(C1)CC21CC1       2.40307    1.803270    1.376780   0.2037   88.93 -0.2550  0.0886  0.3436  1066.5441  0.207633 -351.141440 -351.133425 -351.132481 -351.173240  33.758 -2206.742075 -2222.154951 -2235.195843 -2050.956063
68408    gdb_68409              CC12CC(C1)CC21CO1       2.46852    1.842640    1.395750   1.7383   81.65 -0.2525  0.0935  0.3460  1020.9387  0.183658 -387.068848 -387.061046 -387.060101 -387.100579  32.145 -2024.856709 -2038.625511 -2050.479784 -1882.142337
68409    gdb_68410              CC12CC(C1)OC21CC1       2.44748    1.870980    1.422690   1.6196   82.05 -0.2204  0.0843  0.3046  1016.7358  0.183012 -387.060481 -387.052621 -387.051677 -387.092182  32.662 -2019.606341 -2033.338748 -2045.193648 -1876.873144
68410    gdb_68411              CC12CC(CC11CC1)O2       2.49234    1.820990    1.401380   1.5244   81.49 -0.2381  0.0866  0.3247  1024.3525  0.183254 -387.064581 -387.056683 -387.055739 -387.096384  32.578 -2022.179128 -2035.887690 -2047.742590 -1879.509937
68411    gdb_68412              CC12CC(CC11CN1)O2       2.52547    1.843910    1.410350   2.4252   77.94 -0.2368  0.0704  0.3072   999.5834  0.171941 -403.106036 -403.098253 -403.097309 -403.137830  31.704 -1899.588342 -1912.479887 -1923.741791 -1763.290877
68412    gdb_68413              CC12CC(CC11CO1)O2       2.56238    1.861860    1.419490   2.9452   74.28 -0.2406  0.0844  0.3251   979.6072  0.159170 -422.989778 -422.982089 -422.981145 -423.021503  30.986 -1838.906339 -1850.968317 -1861.637225 -1709.303141
68413    gdb_68414              OC12CC(C1)CC21CC1       2.50545    1.821310    1.411790   1.4666   81.89 -0.2435  0.0746  0.3181  1014.0604  0.184165 -387.070147 -387.062415 -387.061471 -387.101692  32.542 -2025.671843 -2039.484571 -2051.339471 -1882.840755
68414    gdb_68415              OC12CC(C1)CC21CN1       2.54511    1.845110    1.424650   2.5997   78.14 -0.2326  0.0665  0.2991   987.7082  0.173116 -403.113511 -403.105930 -403.104986 -403.144976  31.575 -1904.278972 -1917.297274 -1928.559178 -1767.775057
68415    gdb_68416              OC12CC(C1)CC21CO1       2.55778    1.857430    1.423960   2.6734   74.58 -0.2497  0.0718  0.3216   972.8849  0.160071 -422.994181 -422.986643 -422.985699 -423.025689  30.968 -1841.669262 -1853.825993 -1864.494901 -1711.929893
68416    gdb_68417              OC12CC(C1)OC21CC1       2.54201    1.891420    1.457170   2.3442   75.07 -0.2217  0.0681  0.2898   965.5805  0.159467 -422.986672 -422.979088 -422.978144 -423.018133  31.463 -1836.957296 -1849.085163 -1859.754071 -1707.188435
68417    gdb_68418              OC12CN(C1)CC21CN1       2.60282    1.855000    1.430270   2.4683   74.44 -0.2230  0.0551  0.2781   965.4804  0.161614 -419.138906 -419.131477 -419.130533 -419.170270  30.645 -1771.610392 -1783.834895 -1794.503803 -1641.420472
68418    gdb_68419              OC12CN(C1)CC21CO1       2.61294    1.870320    1.430150   2.0172   70.85 -0.2275  0.0594  0.2869   950.3558  0.148566 -439.019336 -439.011952 -439.011007 -439.050737  30.039 -1708.850079 -1720.214267 -1730.289552 -1585.420941
68419    gdb_68420               CC12CC(C1)CC2C#C       2.56127    1.586940    1.227650   0.6961   88.01 -0.2533  0.0529  0.3062  1104.0806  0.183143 -349.923098 -349.914771 -349.913827 -349.955419  33.904 -2070.073125 -2083.513113 -2095.368013 -1927.985007
68420    gdb_68421               CC12CC(C1)CC2C#N       2.56099    1.605330    1.236910   4.1098   82.58 -0.3004  0.0339  0.3343  1076.5583  0.172964 -366.032348 -366.024384 -366.023440 -366.064525  31.764 -1990.024312 -2002.802905 -2014.064809 -1854.223207
68421    gdb_68422               CC12CC(C1)NC2C#N       2.60751    1.626050    1.251930   4.8569   79.00 -0.2444  0.0291  0.2735  1051.4035  0.161372 -382.065787 -382.057923 -382.056979 -382.097875  31.239 -1862.403414 -1874.355578 -1885.024486 -1732.923834
68422    gdb_68423               CC12CC(C1)OC2C#C       2.62118    1.636680    1.260560   1.8808   80.82 -0.2443  0.0340  0.2783  1055.0869  0.158827 -385.838158 -385.830055 -385.829111 -385.870329  32.514 -1880.439278 -1892.242094 -1902.911002 -1751.371971
68423    gdb_68424               CC12CC(C1)OC2C#N       2.61988    1.657510    1.272860   4.5562   75.43 -0.2673  0.0137  0.2811  1027.2703  0.148515 -401.944801 -401.937041 -401.936097 -401.976825  30.471 -1798.754549 -1809.883421 -1819.959333 -1675.972373
68424    gdb_68425               CC12CC(CC1C#C)O2       2.63808    1.591060    1.244090   1.1063   80.49 -0.2412  0.0483  0.2895  1064.1267  0.158852 -385.847448 -385.839258 -385.838314 -385.879776  32.669 -1886.268836 -1898.017060 -1908.685968 -1757.300049
68425    gdb_68426               CC12CC(CC1C#N)O2       2.63559    1.608730    1.253160   2.7411   75.27 -0.2643  0.0285  0.2928  1037.0722  0.148592 -401.955718 -401.947882 -401.946938 -401.987897  30.571 -1805.605064 -1816.686246 -1826.762158 -1682.920152
68426    gdb_68427               CC12CN(C1)CC2C#N       2.60922    1.620030    1.242350   3.5368   79.01 -0.2436  0.0272  0.2707  1053.3340  0.161589 -382.058791 -382.050993 -382.050049 -382.090854  30.796 -1858.013361 -1870.006940 -1880.675848 -1728.518094
68427    gdb_68428               NC12CC(C1)NC2C#N       2.65249    1.635660    1.264970   4.2845   75.44 -0.2373  0.0234  0.2607  1023.6015  0.150469 -398.110682 -398.102946 -398.102002 -398.142657  30.847 -1741.971259 -1753.114564 -1763.190476 -1618.798145
68428    gdb_68429               NC12CC(C1)OC2C#N       2.66293    1.666480    1.285570   3.7339   71.86 -0.2543  0.0084  0.2626   999.8700  0.137633 -417.989139 -417.981524 -417.980580 -418.021016  30.060 -1677.972871 -1688.303552 -1697.786468 -1561.475825
68429    gdb_68430               NC12CN(C1)CC2C#N       2.67443    1.617110    1.250640   4.6122   75.57 -0.2389  0.0278  0.2666  1029.0104  0.150609 -398.102466 -398.094796 -398.093852 -398.134379  30.484 -1736.815645 -1748.000366 -1758.076278 -1613.603625
68430    gdb_68431               OC12CC(C1)CC2C#C       2.65115    1.588080    1.241240   1.3571   80.74 -0.2503  0.0450  0.2953  1059.6191  0.159258 -385.848200 -385.839928 -385.838984 -385.880761  32.909 -1886.740723 -1898.437491 -1909.106399 -1757.918145
68431    gdb_68432               OC12CC(C1)CC2C#N       2.64625    1.606070    1.250300   4.5923   75.45 -0.2738  0.0273  0.3012  1032.8666  0.149295 -401.956500 -401.948784 -401.947840 -401.988492  30.629 -1806.095776 -1817.252259 -1827.328171 -1683.293520
68432    gdb_68433               OC12CC(C1)NC2C#N       2.69551    1.625680    1.264470   5.3752   71.97 -0.2466  0.0206  0.2672  1008.5684  0.137644 -417.988926 -417.981306 -417.980362 -418.020832  30.120 -1677.839212 -1688.166755 -1697.649671 -1561.360364
68433    gdb_68434               OC12CC(C1)OC2C#C       2.70485    1.639820    1.275590   1.3942   73.74 -0.2496  0.0255  0.2752  1010.8677  0.135060 -421.761095 -421.753198 -421.752254 -421.793153  31.414 -1695.748319 -1705.902669 -1715.385585 -1579.725042
68434    gdb_68435               OC12CC(C1)OC2C#N       2.70445    1.658700    1.287170   4.7759   68.44 -0.2733  0.0060  0.2794   983.8501  0.124793 -437.866969 -437.859476 -437.858532 -437.898769  29.324 -1613.581035 -1623.099719 -1631.989639 -1503.773235
68435    gdb_68436               OC12CN(C1)CC2C#C       2.70214    1.606790    1.252850   1.1810   77.05 -0.2280  0.0473  0.2753  1034.4899  0.148226 -401.874458 -401.866609 -401.865664 -401.906402  31.696 -1754.613683 -1765.686707 -1775.761991 -1631.781306
68436    gdb_68437               OC12CN(C1)CC2C#N       2.70656    1.624860    1.263190   4.2359   71.81 -0.2486  0.0271  0.2757  1006.8239  0.137983 -417.982732 -417.975245 -417.974301 -418.014512  29.582 -1673.952421 -1684.363423 -1693.846339 -1557.394507
68437    gdb_68438               CC12CC(C1)CC2C=O       2.59993    1.469510    1.151590   2.9446   82.81 -0.2434 -0.0199  0.2235  1137.9877  0.183187 -387.099199 -387.090840 -387.089896 -387.132318  32.710 -2043.902235 -2057.321514 -2069.176415 -1902.058845
68438    gdb_68439               CC12CC(C1)CN2C=O       2.67539    1.540880    1.165260   4.4928   80.92 -0.2292  0.0411  0.2703  1107.0604  0.172575 -403.165712 -403.157699 -403.156755 -403.198506  31.552 -1937.035569 -1949.782787 -1961.044691 -1801.365613
68439    gdb_68440               CC12CC(C1)OC2C=O       2.50194    1.694000    1.307670   3.5512   75.35 -0.2416 -0.0298  0.2118  1032.4260  0.158747 -423.014163 -423.006099 -423.005155 -423.046714  31.274 -1854.208146 -1866.034808 -1876.703716 -1725.123270
68440    gdb_68441               CC12CC(CC1C=O)O2       2.51739    1.686760    1.315510   1.5534   74.76 -0.2466 -0.0270  0.2197  1026.3485  0.158848 -423.023843 -423.015689 -423.014745 -423.056567  31.409 -1860.282433 -1872.052620 -1882.721528 -1731.306116
68441    gdb_68442               OC12CC(C1)CC2C=O       2.51678    1.656220    1.283630   3.0037   74.79 -0.2442 -0.0198  0.2244  1033.6951  0.159889 -423.027735 -423.019772 -423.018828 -423.060286  31.303 -1862.724698 -1874.614739 -1885.283647 -1733.639822
68442    gdb_68443               OC12CC(C1)OC2C=O       2.75125    1.696850    1.306100   1.6188   67.53 -0.2506 -0.0466  0.2039   979.1607  0.135521 -458.945050 -458.937534 -458.936590 -458.977004  29.687 -1674.505884 -1684.898688 -1694.381604 -1558.161323
68443    gdb_68444               OC12CN(C1)CC2C=O       2.53401    1.703190    1.319280   2.8188   71.25 -0.2354 -0.0285  0.2069  1000.1309  0.148477 -439.053269 -439.045477 -439.044533 -439.085611  30.346 -1730.143342 -1741.251506 -1751.327418 -1607.304690
68444    gdb_68445               CC12CC(C1)CC=CC2       2.64764    1.631200    1.229440   0.1616   90.44 -0.2343  0.0374  0.2717  1122.7037  0.208046 -351.168158 -351.160041 -351.159097 -351.200015  33.764 -2223.507860 -2238.856731 -2251.897623 -2067.757617
68445    gdb_68446               CC12CC(C1)CN=CO2       2.79399    1.743130    1.314430   2.2989   79.45 -0.2391  0.0359  0.2750  1026.1224  0.172585 -403.156569 -403.148851 -403.147907 -403.188177  31.365 -1931.298254 -1944.230587 -1955.492492 -1794.884073
68446    gdb_68447               CC12CC(C1)OC=NC2       2.83114    1.695590    1.294380   2.2207   79.00 -0.2397  0.0340  0.2736  1032.2895  0.172782 -403.153256 -403.145535 -403.144591 -403.184883  31.296 -1929.219317 -1942.149768 -1953.411672 -1792.817058
68447    gdb_68448               CC12CC(CC=CC1)O2       2.75975    1.697280    1.278170   1.4594   83.19 -0.2344  0.0317  0.2661  1064.7824  0.183872 -387.099700 -387.091764 -387.090820 -387.131491  32.407 -2044.216617 -2057.901333 -2069.756233 -1901.539895
68448    gdb_68449               OC12CC(C1)CC=CC2       2.67129    1.658010    1.242020   1.2429   83.07 -0.2397  0.0319  0.2716  1070.6141  0.184439 -387.096949 -387.089096 -387.088152 -387.128588  32.634 -2042.490339 -2056.227139 -2068.082039 -1899.718237
68449    gdb_68450               OC12CC(C1)OC=NC2       2.85442    1.727250    1.309250   1.5060   71.76 -0.2418  0.0281  0.2699   980.3314  0.149116 -439.080884 -439.073422 -439.072478 -439.112296  30.160 -1747.472003 -1758.787245 -1768.863157 -1624.049768
68450    gdb_68451               CC12CC(C1)CCC2=O       2.33043    1.886660    1.280470   2.8714   81.59 -0.2325 -0.0044  0.2280  1058.6162  0.183973 -387.122457 -387.114279 -387.113335 -387.154909  32.615 -2058.496839 -2072.029698 -2083.884598 -1916.234901
68451    gdb_68452               CC12CC(C1)CNC2=O       2.38168    1.954140    1.307620   3.6601   78.71 -0.2368  0.0372  0.2740  1023.4709  0.173490 -403.192940 -403.185009 -403.184065 -403.224954  31.761 -1954.121384 -1966.920058 -1978.181962 -1817.961971
68452    gdb_68453               CC12CC(C1)COC2=N       2.36404    1.993530    1.320210   3.1395   80.02 -0.2517  0.0352  0.2869  1019.7617  0.173018 -403.163854 -403.156001 -403.155057 -403.195829  31.503 -1935.869658 -1948.717277 -1959.979181 -1799.685772
68453    gdb_68454               CC12CC(C1)COC2=O       2.38457    1.996530    1.328060   4.3202   74.81 -0.2580  0.0186  0.2767   999.9540  0.160828 -423.065919 -423.058196 -423.057252 -423.097779  30.603 -1886.685502 -1898.726145 -1909.395053 -1757.167017
68454    gdb_68455               CC12CC(C1)NCC2=O       2.37306    1.908220    1.291930   2.5623   78.07 -0.2159 -0.0088  0.2072  1031.7698  0.172449 -403.158107 -403.149951 -403.149007 -403.190670  32.187 -1932.263363 -1944.920847 -1956.182751 -1796.448453
68455    gdb_68456               CC12CC(C1)OCC2=O       2.40671    1.923250    1.301620   2.3454   74.78 -0.2433 -0.0153  0.2280  1010.3689  0.159401 -423.037491 -423.029404 -423.028460 -423.070118  31.406 -1868.846676 -1880.658906 -1891.327814 -1739.809491
68456    gdb_68457               CC12CC(CCC1=O)O2       2.35613    1.970100    1.326670   2.5930   74.27 -0.2261 -0.0169  0.2092  1007.7233  0.159660 -423.047011 -423.038964 -423.038020 -423.079475  31.350 -1874.820562 -1886.657892 -1897.326800 -1745.681092
68457    gdb_68458               CC12CC(CNC1=O)O2       2.40878    2.043690    1.343560   3.6504   71.45 -0.2310  0.0191  0.2500   975.9798  0.149160 -439.114941 -439.107174 -439.106230 -439.146892  30.486 -1768.843077 -1779.966929 -1790.042841 -1645.759069
68458    gdb_68459               CC12CC(COC1=N)N2       2.38493    2.039350    1.338440   2.7275   76.59 -0.2384  0.0227  0.2610   993.6501  0.161656 -419.205650 -419.197911 -419.196967 -419.237570  30.792 -1813.492852 -1825.522827 -1836.191735 -1683.651828
68459    gdb_68460               CC12CC(COC1=N)O2       2.39617    2.085010    1.357940   3.0503   72.83 -0.2505  0.0169  0.2674   971.7826  0.148699 -439.086718 -439.079045 -439.078101 -439.118573  30.214 -1751.132890 -1762.315728 -1772.391640 -1627.988642
68460    gdb_68461               CC12CC(COC1=O)N2       2.40205    2.042750    1.345590   3.5351   71.33 -0.2373  0.0062  0.2435   974.3802  0.149460 -439.106630 -439.099020 -439.098076 -439.138445  29.893 -1763.627850 -1774.850221 -1784.926133 -1640.458501
68461    gdb_68462               CC12CC(COC1=O)O2       2.41038    2.088500    1.364570   4.0655   67.62 -0.2462  0.0009  0.2471   953.0100  0.136451 -458.986905 -458.979340 -458.978395 -459.018718  29.334 -1700.770273 -1711.132329 -1720.614618 -1584.337233
68462    gdb_68463               OC12CC(C1)CCC2=O       2.41272    1.912650    1.302310   2.9686   74.52 -0.2538 -0.0202  0.2336  1005.8637  0.160804 -423.055173 -423.047510 -423.046566 -423.087301  30.841 -1879.942290 -1892.020584 -1902.689492 -1750.591978
68463    gdb_68464               OC12CC(C1)CNC2=O       2.46859    1.982380    1.336810   4.1131   71.47 -0.2508  0.0252  0.2760   969.1132  0.150631 -439.125944 -439.118687 -439.117743 -439.157233  29.801 -1775.747559 -1787.191440 -1797.267352 -1652.248140
68464    gdb_68465               OC12CC(C1)COC2=N       2.44799    2.021450    1.348530   3.1671   72.77 -0.2582  0.0240  0.2823   965.9251  0.149839 -439.096818 -439.089508 -439.088564 -439.128230  29.826 -1757.470731 -1768.881355 -1778.957267 -1634.048496
68465    gdb_68466               OC12CC(C1)COC2=O       2.46110    2.029920    1.356610   3.8294   67.64 -0.2694  0.0062  0.2757   946.5899  0.137789 -458.997121 -458.989973 -458.989029 -459.028401  28.832 -1707.180905 -1717.804632 -1727.287548 -1590.413403
68466    gdb_68467               OC12CC(C1)NCC2=O       2.45574    1.938840    1.318290   2.5189   71.09 -0.2270 -0.0241  0.2029   977.5440  0.149315 -439.090023 -439.082423 -439.081479 -439.122113  30.399 -1753.206808 -1764.435454 -1774.511366 -1630.210024
68467    gdb_68468               OC12CC(C1)OCC2=O       2.48949    1.954920    1.330670   1.4862   67.86 -0.2584 -0.0304  0.2280   955.5321  0.136303 -458.968591 -458.961090 -458.960146 -459.000622  29.592 -1689.278073 -1699.680290 -1709.163206 -1572.981830
68468    gdb_68469               OC12CN(C1)CCC2=O       2.48861    1.933270    1.316080   2.0275   70.92 -0.2265 -0.0275  0.1990   978.1745  0.148937 -439.081214 -439.073556 -439.072612 -439.115503  30.017 -1747.679081 -1758.871331 -1768.947243 -1626.062189
68469    gdb_68470               CC12CC(C1)CCC=C2       2.63892    1.623780    1.234630   0.3027   90.26 -0.2294  0.0236  0.2530  1125.4926  0.208240 -351.160395 -351.152240 -351.151296 -351.192332  33.857 -2218.636508 -2233.961533 -2247.002425 -2062.936465
68470    gdb_68471               CC12CC(C1)COC=N2       2.83286    1.695200    1.294860   2.2738   79.79 -0.2396  0.0299  0.2695  1036.6717  0.172653 -403.150587 -403.142719 -403.141775 -403.182664  31.361 -1927.544496 -1940.382702 -1951.644606 -1791.424616
68471    gdb_68472               CC12CC(C1)OCC=C2       2.78062    1.655510    1.270710   1.2303   83.40 -0.2339  0.0149  0.2489  1068.1508  0.183782 -387.077470 -387.069522 -387.068577 -387.109252  32.576 -2030.267091 -2043.944278 -2055.798550 -1887.584723
68472    gdb_68473               CC12CC(CCC=C1)O2       2.73412    1.702440    1.296340   1.3866   83.03 -0.2360  0.0141  0.2500  1062.6134  0.184121 -387.091330 -387.083389 -387.082444 -387.123147  32.442 -2038.964366 -2052.645945 -2064.500217 -1896.303960
68473    gdb_68474               OC12CC(C1)CCC=C2       2.66433    1.647360    1.246950   1.3508   82.64 -0.2338  0.0184  0.2522  1073.7097  0.184414 -387.087989 -387.080033 -387.079089 -387.119797  32.852 -2036.867859 -2050.540025 -2062.394925 -1894.201805
68474    gdb_68475               OC12CC(C1)OCC=C2       2.80984    1.684010    1.286310   1.8955   75.94 -0.2398  0.0062  0.2460  1014.8000  0.160144 -423.004992 -422.997344 -422.996399 -423.036500  31.419 -1848.453261 -1860.540967 -1871.209248 -1718.713893
68475    gdb_68476                CC12CC(C1)CCCC2       2.50994    1.569210    1.204000   0.1037   91.54 -0.2761  0.0788  0.3549  1175.5026  0.232397 -352.371566 -352.363287 -352.362343 -352.403461  35.067 -2350.805591 -2367.829910 -2382.056794 -2181.708231
68476    gdb_68477                CC12CC(C1)CCCO2       2.58162    1.657530    1.261290   1.1780   84.90 -0.2356  0.0800  0.3155  1108.9139  0.207907 -388.293127 -388.285028 -388.284084 -388.324906  33.900 -2165.251180 -2180.610718 -2193.651610 -2009.195967
68477    gdb_68478                CC12CC(C1)CCOC2       2.58933    1.639830    1.256020   1.1637   84.83 -0.2459  0.0816  0.3275  1109.4501  0.208305 -388.291189 -388.283122 -388.282178 -388.322978  33.541 -2164.035068 -2179.414686 -2192.455578 -2007.986129
68478    gdb_68479                CC12CC(C1)COCC2       2.65181    1.598000    1.246440   1.1597   84.87 -0.2463  0.0794  0.3257  1113.4636  0.208377 -388.291320 -388.283303 -388.282359 -388.323055  33.457 -2164.117271 -2179.528265 -2192.569157 -2008.034448
68479    gdb_68480                CC12CC(C1)COCO2       2.72861    1.693450    1.308590   1.8819   77.82 -0.2487  0.0792  0.3279  1047.4008  0.184274 -424.219549 -424.211787 -424.210843 -424.251102  32.072 -1982.747090 -1996.540365 -2008.395265 -1839.664998
68480    gdb_68481                CC12CC(C1)OCCC2       2.63347    1.598020    1.237810   1.3307   84.69 -0.2363  0.0791  0.3155  1117.8010  0.208090 -388.290105 -388.282042 -388.281097 -388.321848  33.782 -2163.354848 -2178.736976 -2191.777240 -2007.277044
68481    gdb_68482                CC12CC(C1)OCCO2       2.71366    1.684500    1.296200   0.4970   78.06 -0.2382  0.0756  0.3139  1052.8195  0.183700 -424.210615 -424.202775 -424.201831 -424.242185  32.527 -1977.140924 -1990.885254 -2002.740154 -1834.069500
68482    gdb_68483                CC12CC(C1)OCOC2       2.72347    1.671050    1.292500   1.9908   77.52 -0.2492  0.0805  0.3297  1052.6399  0.184432 -424.216221 -424.208457 -424.207512 -424.247782  32.010 -1980.658740 -1994.450760 -2006.305033 -1837.581668
68483    gdb_68484                CC12CC(CCCC1)O2       2.61192    1.633230    1.256910   1.4731   84.36 -0.2364  0.0798  0.3161  1114.6035  0.208113 -388.305471 -388.297316 -388.296372 -388.337376  33.789 -2172.997151 -2188.321548 -2201.362440 -2017.021004
68484    gdb_68485                CC12CC(CCOC1)O2       2.70666    1.698700    1.310440   0.8422   77.63 -0.2375  0.0855  0.3230  1050.7557  0.184168 -424.224271 -424.216361 -424.215417 -424.256031  32.201 -1985.710187 -1999.410591 -2011.265491 -1842.757990
68485    gdb_68486                CC12CC(COCC1)O2       2.76863    1.667710    1.297750   0.9640   77.73 -0.2371  0.0833  0.3204  1053.5125  0.184180 -424.224264 -424.216410 -424.215466 -424.255956  32.115 -1985.705795 -1999.441339 -2011.296239 -1842.710926
68486    gdb_68487                OC12CC(C1)CCCC2       2.53566    1.593170    1.216540   1.4350   84.17 -0.2497  0.0793  0.3289  1122.2066  0.208815 -388.300639 -388.292613 -388.291668 -388.332332  33.944 -2169.965028 -2185.370374 -2198.410638 -2013.855849
68487    gdb_68488                OC12CC(C1)CCOC2       2.61146    1.665630    1.269980   0.5375   77.45 -0.2441  0.0736  0.3177  1057.2721  0.184695 -424.218841 -424.211049 -424.210105 -424.250395  32.404 -1982.302814 -1996.077264 -2007.932164 -1839.221349
68488    gdb_68489                OC12CC(C1)COCC2       2.68102    1.622560    1.259770   0.3360   77.55 -0.2457  0.0785  0.3242  1060.3854  0.184787 -424.219915 -424.212151 -424.211207 -424.251448  32.332 -1982.976758 -1996.768779 -2008.623679 -1839.882116
68489    gdb_68490                OC12CC(C1)OCCC2       2.65978    1.624200    1.251650   1.9429   77.38 -0.2404  0.0757  0.3161  1064.4374  0.184492 -424.218531 -424.210720 -424.209776 -424.250074  32.653 -1982.108286 -1995.870813 -2007.725713 -1839.019919
68490    gdb_68491                OC12CC(C1)OCOC2       2.74590    1.699570    1.308110   1.0347   70.24 -0.2541  0.0665  0.3206  1000.2661  0.160820 -460.143168 -460.135687 -460.134743 -460.174484  30.854 -1798.484092 -1810.675964 -1821.344873 -1668.368218
68491    gdb_68492                OC12CN(C1)CCOC2       2.67256    1.709900    1.295480   1.1252   74.20 -0.2076  0.0651  0.2726  1024.1183  0.172857 -440.246355 -440.238675 -440.237731 -440.277826  31.621 -1850.963925 -1863.919476 -1875.181380 -1714.207751
68492    gdb_68493              CC12CC(C1C#C)C2=O       3.07648    1.315900    1.123730   2.5384   79.75 -0.2397  0.0062  0.2459  1114.8349  0.134136 -384.628742 -384.620264 -384.619320 -384.661590  32.294 -1749.371473 -1759.161868 -1768.644784 -1634.099952
68493    gdb_68494              CC12CC(C1C#N)C2=O       3.08155    1.328460    1.130900   1.4882   74.26 -0.2597 -0.0114  0.2484  1085.8430  0.123847 -400.735341 -400.727226 -400.726281 -400.768011  30.206 -1667.659133 -1676.788134 -1685.677427 -1558.653290
68494    gdb_68495              CC12NC(C1C#C)C2=O       3.23280    1.310330    1.114310   1.4244   76.91 -0.2460 -0.0029  0.2431  1100.6020  0.122509 -400.662537 -400.654119 -400.653175 -400.695392  31.634 -1621.973968 -1630.912834 -1639.802754 -1513.084214
68495    gdb_68496              CC12NC(C1C#N)C2=O       3.23933    1.323350    1.121670   2.3405   71.58 -0.2675 -0.0204  0.2471  1071.3216  0.112231 -416.769257 -416.761211 -416.760267 -416.801903  29.555 -1540.337557 -1548.620676 -1556.917600 -1437.694028
68496    gdb_68497              CC12OC(C1C#C)C2=O       3.29365    1.317730    1.123550   2.3884   72.74 -0.2545 -0.0161  0.2384  1081.3905  0.109124 -420.536396 -420.527965 -420.527021 -420.569321  31.315 -1555.090294 -1563.132449 -1571.429373 -1452.982029
68497    gdb_68498              CC12OC(C1C#N)C2=O       3.29722    1.330750    1.131250   2.1534   67.53 -0.2773 -0.0346  0.2427  1052.5710  0.098784 -436.641818 -436.633752 -436.632808 -436.674541  29.265 -1472.639376 -1480.021392 -1487.725320 -1376.781729
68498    gdb_68499              OC12CC(C1C#C)C2=O       3.18448    1.315600    1.136100   1.3816   72.76 -0.2396 -0.0032  0.2365  1072.3135  0.110409 -420.552774 -420.544509 -420.543565 -420.585500  31.179 -1565.367636 -1573.513958 -1581.810882 -1463.134497
68499    gdb_68500              OC12CC(C1C#N)C2=O       3.18907    1.327930    1.143600   2.2239   67.35 -0.2624 -0.0211  0.2413  1043.4207  0.100183 -436.658905 -436.651064 -436.650119 -436.691330  29.026 -1483.361623 -1490.884828 -1498.588128 -1387.316977
68500    gdb_68501              CC12CC(C1C=O)C2=O       2.92873    1.338410    1.134390   1.8062   74.20 -0.2465 -0.0417  0.2048  1102.4093  0.134264 -421.803148 -421.794714 -421.793770 -421.836332  31.029 -1722.136955 -1731.954333 -1741.437249 -1606.820253
68501    gdb_68502              CC12CC(N1C=O)C2=O       2.84528    1.365950    1.140380   3.3260   71.91 -0.2513 -0.0166  0.2347  1089.7604  0.122325 -437.850485 -437.842165 -437.841221 -437.883569  30.413 -1603.237177 -1612.236911 -1621.126831 -1494.235098
68502    gdb_68503              CC12NC(C1C=O)C2=O       2.96779    1.234560    1.085660   2.0266   71.85 -0.2479 -0.0343  0.2137  1133.0407  0.122754 -437.840582 -437.832183 -437.831238 -437.873956  30.484 -1597.022955 -1605.973116 -1614.862409 -1488.202854
68503    gdb_68504              OC12CC(C1C=O)C2=O       3.04144    1.339660    1.151920   1.4182   67.45 -0.2508 -0.0411  0.2096  1055.4569  0.110688 -457.728529 -457.720395 -457.719451 -457.761399  29.824 -1538.979628 -1547.207526 -1555.504450 -1436.580827
68504    gdb_68505             CC12CC(C3CC13)C2=O       2.49367    1.830980    1.442200   2.6552   78.66 -0.2288  0.0057  0.2345   985.7586  0.160362 -385.875757 -385.868193 -385.867249 -385.907392  30.671 -1904.032988 -1916.174033 -1926.842941 -1774.629337
68505    gdb_68506             CC12CC(C3CN13)C2=O       2.52348    1.900230    1.481800   3.1992   75.64 -0.2311 -0.0065  0.2246   952.3425  0.148321 -401.911038 -401.903596 -401.902652 -401.942558  29.944 -1777.567962 -1788.896382 -1798.972294 -1654.469522
68506    gdb_68507             CC12CC(C3NC13)C2=O       2.55076    1.850170    1.442320   2.2498   75.03 -0.2347  0.0019  0.2366   961.8580  0.148838 -401.917098 -401.909673 -401.908729 -401.948667  29.854 -1781.370667 -1792.709754 -1802.785666 -1658.302974
68507    gdb_68508             CC12CC(C3OC13)C2=O       2.55568    1.867700    1.451260   0.9653   71.17 -0.2456 -0.0075  0.2381   942.0366  0.136071 -421.801425 -421.794095 -421.793151 -421.832968  29.087 -1721.055757 -1731.565905 -1741.048821 -1604.709313
68508    gdb_68509             CC12CC(N3CC13)C2=O       2.55306    1.858070    1.457270   3.3885   75.45 -0.2315 -0.0075  0.2240   960.9582  0.148295 -401.908806 -401.901337 -401.900393 -401.940381  29.946 -1776.167362 -1787.478839 -1797.554751 -1653.103435
68509    gdb_68510             CC12NC(C3CC13)C2=O       2.62988    1.835590    1.425620   1.7066   75.65 -0.2342  0.0058  0.2400   965.7678  0.148951 -401.918824 -401.911386 -401.910442 -401.950382  29.899 -1782.453747 -1793.784677 -1803.860589 -1659.379152
68510    gdb_68511             CC12NC(C3NC13)C2=O       2.66512    1.848650    1.428110   1.6994   72.28 -0.2325  0.0028  0.2353   944.9761  0.137223 -417.950758 -417.943436 -417.942492 -417.982238  29.191 -1653.888448 -1664.402989 -1673.885905 -1537.142281
68511    gdb_68512             CC12NC(C3OC13)C2=O       2.66376    1.866640    1.438280   0.4329   68.36 -0.2508 -0.0069  0.2439   925.0914  0.124498 -437.834530 -437.827304 -437.826360 -437.865994  28.393 -1593.225271 -1602.911500 -1611.801420 -1483.206628
68512    gdb_68513             CC12OC(C3CC13)C2=O       2.61903    1.872740    1.452380   2.3889   71.68 -0.2436 -0.0059  0.2377   944.7069  0.135863 -421.800697 -421.793279 -421.792335 -421.832342  29.352 -1720.598930 -1731.053858 -1740.536774 -1604.316492
68513    gdb_68514             CC12OC(C3NC13)C2=O       2.65514    1.882870    1.453420   2.8263   68.24 -0.2454 -0.0105  0.2349   925.0559  0.124194 -437.832326 -437.825029 -437.824085 -437.863887  28.611 -1591.842241 -1601.483917 -1610.373837 -1481.884466
68514    gdb_68515             CC12OC(C3OC13)C2=O       2.65016    1.903660    1.465040   1.3932   64.45 -0.2608 -0.0206  0.2402   905.1649  0.111431 -457.715016 -457.707815 -457.706870 -457.746565  27.815 -1530.500099 -1539.313462 -1547.609759 -1427.272358
68515    gdb_68516             OC12CC(C3CC13)C2=O       2.60038    1.834090    1.454220   1.9804   71.27 -0.2321 -0.0037  0.2283   939.1978  0.136847 -421.799756 -421.792488 -421.791544 -421.831170  29.412 -1720.008444 -1730.557498 -1740.040414 -1603.581052
68516    gdb_68517             OC12CC(C3NC13)C2=O       2.66272    1.854820    1.456530   1.6050   67.69 -0.2371 -0.0069  0.2301   914.7414  0.125294 -437.840833 -437.833736 -437.832792 -437.872114  28.583 -1597.180460 -1606.947638 -1615.837558 -1487.046983
68517    gdb_68518             OC12CC(C3OC13)C2=O       2.66448    1.872840    1.465730   0.8770   63.87 -0.2490 -0.0165  0.2324   895.1668  0.112491 -457.724714 -457.717717 -457.716772 -457.755952  27.822 -1536.585681 -1545.527057 -1553.823353 -1433.162785
68518    gdb_68519             OC12CC(N3CC13)C2=O       2.65806    1.863640    1.473830   2.4812   68.12 -0.2342 -0.0171  0.2171   913.6277  0.124782 -437.831779 -437.824637 -437.823693 -437.863052  28.674 -1591.498993 -1601.237933 -1610.127853 -1481.360496
68519    gdb_68520            CC12CC(=O)C(O1)C=C2       3.03226    1.647390    1.393500   2.7990   72.15 -0.2279 -0.0280  0.1999   966.9885  0.136158 -421.846879 -421.839572 -421.838627 -421.878272  29.461 -1749.578551 -1760.103132 -1769.585420 -1633.137981
68520    gdb_68521            CC12CC(C=C1)C(=N)O2       2.84513    1.746410    1.427370   3.1620   77.27 -0.2489 -0.0117  0.2372   972.1681  0.149361 -401.970872 -401.963628 -401.962684 -402.002070  29.821 -1815.114336 -1826.567002 -1836.642914 -1691.813837
68521    gdb_68522            CC12CC(C=C1)C(=O)C2       2.92037    1.594310    1.355310   2.8940   79.46 -0.2230 -0.0179  0.2051  1015.5163  0.160516 -385.925921 -385.918452 -385.917508 -385.957359  30.737 -1935.511350 -1947.712007 -1958.380915 -1805.984080
68522    gdb_68523            CC12CC(C=C1)C(=O)N2       2.89000    1.679350    1.399100   3.7270   75.61 -0.2296 -0.0133  0.2163   980.1341  0.149671 -401.988546 -401.981280 -401.980336 -402.019697  30.073 -1826.204930 -1837.643791 -1847.719703 -1702.874938
68523    gdb_68524            CC12CC(C=C1)C(=O)O2       2.85065    1.752360    1.430590   4.3391   71.86 -0.2463 -0.0218  0.2245   952.8862  0.137160 -421.871935 -421.864835 -421.863891 -421.903065  28.879 -1765.301416 -1775.955892 -1785.438808 -1648.695811
68524    gdb_68525            CC12OC(C=C1)C(=N)O2       2.97054    1.798260    1.467340   2.7829   69.61 -0.2611 -0.0236  0.2375   924.9019  0.124905 -437.893700 -437.886632 -437.885687 -437.924822  28.548 -1630.354978 -1640.140354 -1649.029646 -1520.121727
68525    gdb_68526            CC12OC(C=C1)C(=O)O2       2.97106    1.805800    1.470680   3.7762   64.27 -0.2582 -0.0352  0.2231   905.8667  0.112645 -457.793238 -457.786304 -457.785360 -457.824303  27.635 -1579.585108 -1588.566016 -1596.862940 -1476.053653
68526    gdb_68527            OC12CC(C=C1)C(=O)C2       2.96023    1.613980    1.371010   2.2742   71.95 -0.2296 -0.0226  0.2070   964.7503  0.136823 -421.849689 -421.842452 -421.841508 -421.880951  29.645 -1751.341851 -1761.910358 -1771.393274 -1634.819077
68527    gdb_68528             CC12CC(C=C1)C1CC21       2.52168    1.935050    1.639720   0.1793   85.21 -0.2355  0.0199  0.2554   958.8847  0.185085 -349.942666 -349.935547 -349.934603 -349.973404  31.074 -2082.352221 -2096.550240 -2108.405140 -1939.270756
68528    gdb_68529             CC12CC(C=C1)C1NC21       2.57177    1.950760    1.660510   1.5005   81.77 -0.2280  0.0267  0.2547   935.4063  0.173389 -365.981276 -365.974220 -365.973275 -366.012015  30.422 -1957.976172 -1971.324544 -1982.585820 -1821.272709
68529    gdb_68530             CC12CC(C=C1)C1OC21       2.60931    1.959410    1.676530   1.6697   77.56 -0.2365  0.0175  0.2540   915.3000  0.160730 -385.865653 -385.858702 -385.857758 -385.896341  29.636 -1897.692638 -1910.218345 -1920.887253 -1767.694736
68530    gdb_68531             CC12CC(C=C1)N1CC21       2.61034    1.949100    1.669890   1.4392   82.15 -0.2252  0.0077  0.2328   931.6216  0.173350 -365.982464 -365.975464 -365.974520 -366.013144  30.208 -1958.721653 -1972.105165 -1983.367069 -1821.981167
68531    gdb_68532             CC12NC(C=C1)C1OC21       2.65298    1.988000    1.703530   1.3172   73.68 -0.2232  0.0134  0.2366   890.5540  0.149184 -401.901862 -401.895006 -401.894061 -401.932491  29.059 -1771.809940 -1783.506080 -1793.581364 -1648.152389
68532    gdb_68533             CC12OC(C=C1)C1CC21       2.61782    1.987180    1.690560   1.4249   77.45 -0.2324  0.0103  0.2427   912.4840  0.160774 -385.864766 -385.857822 -385.856878 -385.895432  29.816 -1897.136037 -1909.666137 -1920.335045 -1767.124330
68533    gdb_68534             CC12OC(C=C1)C1NC21       2.66473    2.005320    1.712150   1.5859   74.08 -0.2322  0.0161  0.2483   889.2959  0.149006 -401.902538 -401.895656 -401.894711 -401.933191  29.190 -1772.234136 -1783.913961 -1793.989245 -1648.591645
68534    gdb_68535             CC12OC(C=C1)C1OC21       2.69800    2.016220    1.728120   0.3012   69.87 -0.2372  0.0056  0.2428   869.5768  0.136247 -421.785202 -421.778406 -421.777462 -421.815826  28.462 -1710.875678 -1721.720916 -1731.203832 -1593.952554
68535    gdb_68536             OC12CC(C=C1)C1CC21       2.54105    1.980470    1.667250   1.2750   77.72 -0.2406  0.0123  0.2529   909.1459  0.161560 -385.867458 -385.860661 -385.859717 -385.897902  29.849 -1898.825291 -1911.447635 -1922.116543 -1768.674277
68536    gdb_68537             OC12CC(C=C1)C1NC21       2.59235    1.997550    1.690010   1.3098   74.26 -0.2321  0.0186  0.2508   885.3532  0.149882 -401.906190 -401.899459 -401.898515 -401.936625  29.195 -1774.525799 -1786.300377 -1796.376289 -1650.746511
68537    gdb_68538             OC12CC(C=C1)C1OC21       2.62971    2.007540    1.706670   2.3492   70.11 -0.2422  0.0099  0.2521   865.3652  0.137099 -421.790111 -421.783470 -421.782526 -421.820510  28.454 -1713.956120 -1724.898622 -1734.381538 -1596.891806
68538    gdb_68539             OC12CC(C=C1)N1CC21       2.63009    1.996140    1.698880   2.0893   74.78 -0.2279  0.0000  0.2278   881.8857  0.149786 -401.906495 -401.899818 -401.898874 -401.936867  29.004 -1774.717189 -1786.525653 -1796.601565 -1650.898368
68539    gdb_68540             CC1(C)C2CC1(O)C=C2       2.11310    1.856520    1.598880   1.1145   82.29 -0.2250  0.0113  0.2363  1008.4575  0.181430 -387.057056 -387.048257 -387.047313 -387.089504  35.613 -2017.457123 -2030.600299 -2042.455199 -1875.192675
68540    gdb_68541             CC12CC(C=C1)C2(C)O       2.08723    1.901540    1.599240   1.3400   82.79 -0.2197  0.0160  0.2357  1006.8226  0.181465 -387.064560 -387.055836 -387.054892 -387.096777  35.578 -2022.165950 -2035.356189 -2047.211089 -1879.756548
68541    gdb_68542             CC1(O)C2CC1(O)C=C2       2.15387    1.902800    1.625490   1.6597   75.11 -0.2236  0.0159  0.2395   962.0510  0.157702 -422.988083 -422.979541 -422.978596 -423.020247  34.470 -1837.842712 -1849.369424 -1860.037705 -1708.514989
68542    gdb_68543             CC12NC(C=C1)C2(C)O       2.12140    1.923890    1.600340   2.5984   78.95 -0.2188  0.0110  0.2297   986.3369  0.170023 -403.101722 -403.093063 -403.092119 -403.133958  34.907 -1896.881268 -1909.223115 -1920.485019 -1760.861163
68543    gdb_68544             CC12OC(C=C1)C2(C)O       2.15564    1.944950    1.600620   3.2340   75.48 -0.2306  0.0032  0.2338   969.7530  0.156549 -422.983703 -422.974793 -422.973849 -423.016900  34.555 -1835.094222 -1846.390012 -1857.058920 -1706.414717
68544    gdb_68545             CC12CC(C=C1)C2(C)C       2.05206    1.843470    1.563390   0.2011   89.58 -0.2197  0.0165  0.2361  1058.1555  0.205022 -351.130850 -351.121834 -351.120889 -351.163435  36.747 -2200.096755 -2214.881494 -2227.921759 -2044.803337
68545    gdb_68546             CC12OC(C=C1)C2(C)C       2.11238    1.899450    1.578040   1.6872   81.90 -0.2292  0.0022  0.2314  1016.1521  0.180663 -387.056122 -387.047330 -387.046385 -387.088494  35.475 -2016.871029 -2030.018598 -2041.872870 -1874.558891
68546    gdb_68547             CC12CC(C=C1)C21CC1       2.31365    1.868810    1.499080   0.1639   86.85 -0.2194  0.0164  0.2358  1015.5705  0.182847 -349.908625 -349.900700 -349.899756 -349.940284  33.014 -2060.991187 -2074.683433 -2086.538334 -1918.487658
68547    gdb_68548             CC12CC(C=C1)C21CO1       2.36462    1.908600    1.518690   1.4867   79.69 -0.2324  0.0119  0.2443   971.4880  0.158977 -385.837398 -385.829660 -385.828716 -385.869054  31.360 -1879.962371 -1891.994228 -1902.663136 -1750.571897
68548    gdb_68549             CC12NC(C=C1)C21CN1       2.39318    1.892820    1.515370   1.9851   79.55 -0.2234  0.0084  0.2318   970.9731  0.160210 -381.987029 -381.979325 -381.978381 -382.018625  31.399 -1812.982060 -1825.034625 -1835.703533 -1683.193746
68549    gdb_68550             CC12NC(C=C1)C21CO1       2.42476    1.907860    1.520930   1.9073   76.00 -0.2297  0.0060  0.2357   952.3275  0.147609 -401.872320 -401.864712 -401.863767 -401.903894  30.615 -1753.272069 -1764.496322 -1774.571607 -1630.207514
68550    gdb_68551             CC12OC(C=C1)C21CC1       2.40460    1.878660    1.508790   1.6914   79.10 -0.2268  0.0027  0.2295   979.8574  0.158342 -385.826678 -385.818870 -385.817926 -385.858359  31.849 -1873.235474 -1885.223406 -1895.892314 -1743.860689
68551    gdb_68552             CC12OC(C=C1)C21CN1       2.43196    1.902680    1.524130   2.5744   75.81 -0.2319  0.0003  0.2322   954.2190  0.147157 -401.869810 -401.862155 -401.861211 -401.901421  30.893 -1751.697021 -1762.891782 -1772.967694 -1628.655684
68552    gdb_68553             CC12OC(C=C1)C21CO1       2.45933    1.919220    1.529340   2.8704   72.18 -0.2417 -0.0027  0.2390   935.9768  0.134569 -421.754273 -421.746710 -421.745766 -421.785885  30.074 -1691.467452 -1701.831391 -1711.314307 -1575.164307
68553    gdb_68554             OC12CC(C=C1)C21CC1       2.39105    1.882710    1.531700   1.1911   79.69 -0.2247  0.0115  0.2362   966.1932  0.159194 -385.834520 -385.826814 -385.825870 -385.866027  31.891 -1878.156400 -1890.208338 -1900.877246 -1748.672428
68554    gdb_68555             OC12CC(C=C1)C21CN1       2.42630    1.909240    1.549350   2.1121   76.15 -0.2322  0.0093  0.2415   939.2255  0.148130 -401.878620 -401.871068 -401.870124 -401.910041  30.911 -1757.225375 -1768.484769 -1778.560681 -1634.064811
68555    gdb_68556             OC12CC(C=C1)C21CO1       2.43424    1.915040    1.544300   2.5063   72.59 -0.2378  0.0063  0.2441   926.1768  0.135321 -421.760283 -421.752816 -421.751872 -421.791678  30.209 -1695.238781 -1705.662961 -1715.145877 -1578.799466
68556    gdb_68557              CC12CC(C=C1)C2C#C       2.44939    1.640290    1.353670   0.6663   85.71 -0.2279  0.0078  0.2357  1048.0688  0.158577 -348.691957 -348.683806 -348.682862 -348.724095  32.968 -1925.372687 -1937.146011 -1947.814919 -1796.540697
68557    gdb_68558              CC12CC(C=C1)C2C#N       2.45466    1.661620    1.368370   4.1450   80.26 -0.2451 -0.0088  0.2363  1019.5397  0.148424 -364.800929 -364.793163 -364.792219 -364.832863  30.815 -1845.149426 -1856.275161 -1866.351073 -1722.566798
68558    gdb_68559              CC12NC(C=C1)C2C#N       2.53577    1.637930    1.367710   3.0059   76.58 -0.2503 -0.0145  0.2358  1002.2609  0.136782 -380.834684 -380.827002 -380.826058 -380.866601  30.176 -1717.726821 -1728.016086 -1737.499002 -1601.510900
68559    gdb_68560              CC12OC(C=C1)C2C#C       2.59208    1.612460    1.358960   1.2914   77.69 -0.2388 -0.0063  0.2325  1013.5840  0.134160 -384.611442 -384.603461 -384.602517 -384.643533  31.693 -1738.515567 -1748.617834 -1758.100750 -1622.769022
68560    gdb_68561              CC12OC(C=C1)C2C#N       2.59842    1.632780    1.374370   2.3983   72.48 -0.2570 -0.0239  0.2330   984.8202  0.123861 -400.718906 -400.711286 -400.710342 -400.750807  29.628 -1657.346023 -1666.785641 -1675.675561 -1547.857625
68561    gdb_68562              OC12CC(C=C1)C2C#C       2.52181    1.648070    1.373230   1.7473   78.29 -0.2338  0.0020  0.2358  1000.9724  0.134851 -384.616448 -384.608517 -384.607573 -384.648416  31.881 -1741.656877 -1751.790520 -1761.273436 -1625.833148
68562    gdb_68563              OC12CC(C=C1)C2C#N       2.53835    1.657390    1.384740   3.1088   73.03 -0.2515 -0.0153  0.2362   973.5660  0.124896 -400.726690 -400.719268 -400.718323 -400.758294  29.576 -1662.230553 -1671.794418 -1680.683710 -1552.555785
68563    gdb_68564              CC12CC(C=C1)C2C=O       2.41604    1.528430    1.262950   2.9594   80.45 -0.2232 -0.0241  0.1991  1083.6449  0.158768 -385.867671 -385.859521 -385.858577 -385.900497  31.774 -1898.958951 -1910.732275 -1921.401183 -1770.302663
68564    gdb_68565              CC12CC(C=C1)N2C=O       2.66445    1.611170    1.246320   4.3123   77.87 -0.2313 -0.0091  0.2222  1045.9368  0.147466 -401.925255 -401.917393 -401.916449 -401.957488  30.766 -1786.489258 -1797.554124 -1807.630036 -1663.838231
68565    gdb_68566              CC12OC(C=C1)C2C=O       2.42373    1.758830    1.450310   1.1482   71.75 -0.2409 -0.0306  0.2104   970.1468  0.134016 -421.786095 -421.778117 -421.777173 -421.818598  30.516 -1711.436044 -1721.539566 -1731.022482 -1595.692009
68566    gdb_68567              OC12CC(C=C1)C2C=O       2.60952    1.627130    1.379700   2.7935   72.38 -0.2289 -0.0205  0.2084   985.6560  0.134824 -421.792708 -421.784843 -421.783899 -421.824969  30.588 -1715.585761 -1725.760192 -1735.243108 -1599.689868
68567    gdb_68568              CC12CC(C=C1)C=CC2       2.62845    1.835520    1.476100   0.1556   86.63 -0.2230  0.0124  0.2354   998.4802  0.185083 -349.977918 -349.970496 -349.969552 -350.008949  31.687 -2104.473168 -2118.481052 -2130.335952 -1961.575564
68568    gdb_68569              CC12CC(C=C1)N=CO2       2.80498    1.936730    1.583060   2.1434   74.91 -0.2416 -0.0024  0.2392   911.2502  0.150126 -401.969019 -401.962070 -401.961125 -401.999744  28.965 -1813.951561 -1825.589343 -1835.664628 -1690.354251
68569    gdb_68570              CC12CC=CC(O1)C=C2       2.69352    1.927000    1.537220   1.4628   79.36 -0.2310  0.0032  0.2342   945.9298  0.160531 -385.901181 -385.893908 -385.892964 -385.932166  30.498 -1919.986777 -1932.310427 -1942.979335 -1790.175245
68570    gdb_68571              OC12CC(C=C1)C=CC2       2.65111    1.871870    1.497660   1.4463   79.17 -0.2286  0.0082  0.2368   948.5371  0.161467 -385.903975 -385.896801 -385.895857 -385.934813  30.553 -1921.740037 -1934.125810 -1944.794718 -1791.836262
68571    gdb_68572              CC12CC(C=CC1)C2=O       2.33486    1.841100    1.475310   2.7530   80.04 -0.2221 -0.0052  0.2170   992.1298  0.160108 -385.912289 -385.904449 -385.903505 -385.944143  31.239 -1926.957147 -1938.924999 -1949.593907 -1797.690921
68572    gdb_68573              CC12CC(N=CN1)C2=O       2.40891    1.934230    1.511730   4.3138   72.94 -0.2144 -0.0183  0.1961   936.9824  0.136958 -418.014329 -418.006640 -418.005696 -418.046069  30.086 -1693.779823 -1704.064068 -1713.546984 -1577.196808
68573    gdb_68574              CC12CC(N=CO1)C2=O       2.39278    1.989890    1.536970   2.9012   68.78 -0.2300 -0.0326  0.1974   914.5775  0.124600 -437.892288 -437.884824 -437.883880 -437.923942  28.776 -1629.468936 -1639.005817 -1647.895737 -1519.569519
68574    gdb_68575              CC12CC=CC(N1)C2=O       2.34709    1.871170    1.509890   3.1412   76.48 -0.2290 -0.0148  0.2142   966.4935  0.148605 -401.951870 -401.944148 -401.943204 -401.983648  30.566 -1803.190410 -1814.343127 -1824.419039 -1680.253866
68575    gdb_68576              CC12CC=CC(O1)C2=O       2.36917    1.902850    1.503160   2.1164   73.01 -0.2358 -0.0195  0.2163   951.0792  0.135627 -421.832712 -421.825010 -421.824066 -421.864587  29.982 -1740.688631 -1750.965346 -1760.448262 -1624.550520
68576    gdb_68577              OC12CC(C=CC1)C2=O       2.40283    1.879000    1.469490   2.1429   72.89 -0.2296 -0.0153  0.2144   945.9854  0.136508 -421.838825 -421.831243 -421.830299 -421.870525  30.031 -1744.524593 -1754.876609 -1764.359525 -1628.276668
68577    gdb_68578             CC12CC(CC#C)(C1)C2       4.07369    0.975860    0.911260   0.7130   89.17 -0.2568  0.0566  0.3134  1369.3842  0.181288 -349.884587 -349.875573 -349.874629 -349.918167  35.289 -2045.907126 -2058.916015 -2070.770915 -1904.609042
68578    gdb_68579             CC12CC(CC#C)(C1)O2       4.57950    0.965260    0.922660   1.4654   81.69 -0.2342  0.0482  0.2823  1328.9185  0.156450 -385.802276 -385.793292 -385.792347 -385.836043  34.438 -1857.923000 -1869.172981 -1879.841261 -1729.857198
68579    gdb_68580             CC12CC(CC#N)(C1)C2       4.13424    0.972940    0.911950   4.0332   84.22 -0.3016  0.0363  0.3379  1342.2165  0.171119 -365.993566 -365.984925 -365.983981 -366.027023  33.153 -1965.688258 -1978.042027 -1989.303931 -1830.690364
68580    gdb_68581             CC12CC(CC#N)(C1)O2       4.07443    1.032490    0.957360   4.9300   77.06 -0.2471  0.0308  0.2779  1268.5581  0.146236 -401.909103 -401.900521 -401.899577 -401.942550  32.332 -1776.353732 -1786.966792 -1797.042704 -1654.464502
68581    gdb_68582             OC12CC(CC#C)(C1)C2       4.13249    0.983770    0.918680   1.5196   81.31 -0.2574  0.0527  0.3101  1306.6747  0.157863 -385.810812 -385.802125 -385.801181 -385.844068  34.044 -1863.279416 -1874.715768 -1885.384676 -1734.892958
68582    gdb_68583             OC12CC(CC#N)(C1)C2       4.19531    0.980760    0.919390   4.3588   76.42 -0.2711  0.0322  0.3033  1279.6595  0.147663 -401.919257 -401.910944 -401.910000 -401.952379  31.917 -1782.725459 -1793.507318 -1803.583230 -1660.632287
68583    gdb_68584              CC1(C)C2CC1(O)CC2       2.03931    1.803710    1.541770   1.2111   84.44 -0.2488  0.0753  0.3241  1058.2477  0.206187 -388.287301 -388.278278 -388.277334 -388.320030  36.559 -2161.595313 -2176.375032 -2189.415924 -2006.136233
68584    gdb_68585              CC1(C)C2CC1(O)CO2       2.07432    1.848400    1.568320   1.2924   77.37 -0.2386  0.0602  0.2988  1013.0519  0.181811 -424.203588 -424.194719 -424.193775 -424.236266  35.215 -1972.731419 -1985.830042 -1997.684942 -1830.355274
68585    gdb_68586              CC12CCC(O1)C2(C)C       2.03699    1.846050    1.522520   1.5720   84.43 -0.2393  0.0805  0.3198  1066.2090  0.205315 -388.290316 -388.281278 -388.280334 -388.322942  36.489 -2163.487252 -2178.257559 -2191.298451 -2007.963539
68586    gdb_68587              CC12CC(CC1)C2(C)O       2.01907    1.837710    1.540920   1.2547   84.66 -0.2507  0.0699  0.3205  1057.4082  0.205975 -388.292242 -388.283288 -388.282344 -388.324685  36.626 -2164.695834 -2179.518852 -2192.559744 -2009.057287
68587    gdb_68588              CC1(O)C2CC1(C)OC2       2.10585    1.860090    1.596530   2.8185   78.09 -0.2271  0.0674  0.2944  1009.6634  0.181527 -424.212914 -424.204086 -424.203142 -424.245376  35.321 -1978.583568 -1991.707918 -2003.562818 -1836.071881
68588    gdb_68589              CC1(O)C2CC1(O)CC2       2.07292    1.872830    1.566700   1.0627   77.36 -0.2471  0.0716  0.3186  1008.2989  0.182527 -424.222056 -424.213326 -424.212382 -424.254350  35.431 -1984.320255 -1997.506102 -2009.361002 -1841.703147
68589    gdb_68590              CC1(O)C2CC1(O)CO2       2.10819    1.923770    1.580190   2.2834   70.09 -0.2419  0.0550  0.2969   965.4008  0.158799 -460.137132 -460.128834 -460.127890 -460.169173  33.480 -1794.696448 -1806.375645 -1817.044553 -1665.035518
68590    gdb_68591              CC12CCC(O1)C2(C)O       2.07846    1.895120    1.558550   1.7551   77.63 -0.2409  0.0697  0.3106  1016.1639  0.181589 -424.223317 -424.214460 -424.213516 -424.255777  35.414 -1985.111544 -1998.217697 -2010.072597 -1842.598602
68591    gdb_68592              CC12CC(CC1)C2(C)C       1.97831    1.794810    1.508240   0.0857   91.69 -0.2685  0.0787  0.3472  1108.3350  0.229817 -352.360549 -352.351359 -352.350415 -352.393301  37.654 -2343.892325 -2360.344983 -2374.571867 -2175.332740
68592    gdb_68593              CC12CC(CO1)C2(C)C       2.05352    1.809090    1.573120   1.4359   84.80 -0.2317  0.0820  0.3137  1057.2381  0.205599 -388.282916 -388.273970 -388.273026 -388.315448  36.261 -2158.843686 -2173.671723 -2186.712615 -2003.260987
68593    gdb_68594              CC12CC(OC1)C2(C)C       2.01382    1.839430    1.534390   1.6997   84.53 -0.2333  0.0768  0.3101  1062.5150  0.205614 -388.279231 -388.270233 -388.269289 -388.311873  36.252 -2156.531315 -2171.326722 -2184.367614 -2001.017642
68594    gdb_68595              CC12CC(OC1)C2(C)O       2.05192    1.883610    1.568020   1.0722   77.56 -0.2272  0.0650  0.2922  1012.1904  0.181842 -424.209551 -424.200799 -424.199854 -424.241913  35.178 -1976.473255 -1989.645296 -2001.499569 -1833.898818
68595    gdb_68596              CC12CC(CC1)C21CC1       2.20298    1.827420    1.452920   0.1086   89.25 -0.2627  0.0874  0.3501  1065.1486  0.207364 -351.140627 -351.132424 -351.131479 -351.172590  34.046 -2206.231910 -2221.526815 -2234.567079 -2050.548182
68596    gdb_68597              CC12CC(CC1)C21CO1       2.27378    1.846770    1.461130   1.6826   81.71 -0.2471  0.0894  0.3365  1023.6617  0.183458 -387.064785 -387.056786 -387.055841 -387.096696  32.447 -2022.307140 -2035.952323 -2047.806596 -1879.705720
68597    gdb_68598              CC12CC(CO1)C21CC1       2.32060    1.829610    1.489630   1.4556   82.50 -0.2308  0.0900  0.3208  1018.7779  0.183100 -387.059600 -387.051602 -387.050658 -387.091475  32.666 -2019.053506 -2032.699316 -2044.554216 -1876.429495
68598    gdb_68599              CC12CC(CO1)C21CN1       2.34923    1.845160    1.494250   0.5133   78.68 -0.2296  0.0692  0.2987   995.7434  0.171942 -403.099498 -403.091652 -403.090708 -403.131277  31.754 -1895.485688 -1908.337700 -1919.599604 -1759.178811
68599    gdb_68600              CC12CC(CO1)C21CO1       2.37947    1.852440    1.493970   0.8877   75.02 -0.2318  0.0844  0.3162   979.0193  0.159108 -422.981774 -422.973980 -422.973036 -423.013591  31.090 -1833.883757 -1845.879847 -1856.548755 -1704.338289
68600    gdb_68601              CC12CC(OC1)C21CC1       2.26323    1.845790    1.466770   1.7375   82.24 -0.2323  0.0807  0.3130  1023.9915  0.183199 -387.056009 -387.048007 -387.047062 -387.087906  32.613 -2016.800121 -2030.443421 -2042.297694 -1874.189915
68601    gdb_68602              CC12CC(OC1)C21CN1       2.29623    1.860160    1.473700   2.4213   78.47 -0.2283  0.0636  0.2918  1000.2037  0.172029 -403.095784 -403.087929 -403.086985 -403.127591  31.698 -1893.155120 -1906.001484 -1917.263388 -1756.865813
68602    gdb_68603              CC12CC(OC1)C21CO1       2.33114    1.866070    1.474800   1.2721   74.74 -0.2339  0.0776  0.3114   982.8282  0.159171 -422.978083 -422.970261 -422.969317 -423.009958  31.059 -1831.567622 -1843.546141 -1854.215049 -1702.058549
68603    gdb_68604              CC12CCC(O1)C21CC1       2.29443    1.835900    1.458210   1.5643   81.86 -0.2379  0.0870  0.3249  1029.4106  0.183021 -387.063029 -387.054946 -387.054002 -387.095020  32.841 -2021.205234 -2034.797706 -2046.652606 -1878.654014
68604    gdb_68605              CC12CCC(O1)C21CN1       2.30409    1.868150    1.473950   1.5930   78.20 -0.2467  0.0666  0.3133  1003.6916  0.171863 -403.105578 -403.097633 -403.096689 -403.137507  31.915 -1899.300943 -1912.090832 -1923.352736 -1763.088192
68605    gdb_68606              CC12CCC(O1)C21CO1       2.31372    1.887840    1.483220   0.4547   74.59 -0.2534  0.0840  0.3374   985.3702  0.159209 -422.989577 -422.981730 -422.980786 -423.021475  31.144 -1838.780210 -1850.743042 -1861.411950 -1709.285570
68606    gdb_68607              OC12CC(CC1)C21CC1       2.27910    1.837470    1.484760   1.3087   82.15 -0.2483  0.0755  0.3238  1015.0352  0.183856 -387.066993 -387.059017 -387.058073 -387.098799  32.879 -2023.692680 -2037.352296 -2049.207196 -1881.025371
68607    gdb_68608              OC12CC(CC1)C21CN1       2.32647    1.851640    1.495880   2.4627   78.26 -0.2333  0.0666  0.2999   989.5672  0.172779 -403.108586 -403.100739 -403.099795 -403.140343  31.946 -1901.188490 -1914.039874 -1925.301778 -1764.867807
68608    gdb_68609              OC12CC(CC1)C21CO1       2.33648    1.853980    1.486140   2.8689   74.63 -0.2473  0.0706  0.3179   977.8035  0.159821 -422.987867 -422.980115 -422.979171 -423.019567  31.304 -1837.707170 -1849.729615 -1860.398523 -1708.088283
68609    gdb_68610              OC12CC(OC1)C21CC1       2.33923    1.855810    1.497810   1.3075   75.21 -0.2373  0.0593  0.2966   974.7030  0.159621 -422.980051 -422.972292 -422.971348 -423.011758  31.443 -1832.802559 -1844.820612 -1855.489520 -1703.188065
68610    gdb_68611              OC12CC(OC1)C21CN1       2.38480    1.870050    1.507940   2.3683   71.39 -0.2319  0.0508  0.2827   949.7514  0.148492 -439.020306 -439.012681 -439.011737 -439.051945  30.521 -1709.458763 -1720.671721 -1730.747633 -1586.178972
68611    gdb_68612              OC12CC(OC1)C21CO1       2.41952    1.870380    1.504350   0.7289   67.49 -0.2387  0.0612  0.2999   933.8856  0.135911 -458.902915 -458.895504 -458.894560 -458.934397  29.638 -1648.065792 -1658.524485 -1668.007401 -1531.425047
68612    gdb_68613               CC12CC(CC1)C2C#C       2.32982    1.620210    1.324490   0.6226   88.17 -0.2512  0.0462  0.2974  1089.8049  0.183246 -349.925299 -349.916940 -349.915996 -349.957603  33.960 -2071.454272 -2084.874180 -2096.729080 -1929.355487
68613    gdb_68614               CC12CC(CC1)C2C#N       2.33276    1.639290    1.337080   4.0674   82.61 -0.2964  0.0261  0.3225  1062.1206  0.173082 -366.033996 -366.026004 -366.025060 -366.066138  31.826 -1991.058447 -2003.819470 -2015.081374 -1855.235379
68614    gdb_68615               CC12CC(CO1)C2C#C       2.46305    1.637170    1.363310   1.4993   81.46 -0.2354  0.0411  0.2765  1040.8911  0.158861 -385.844040 -385.835884 -385.834939 -385.876255  32.613 -1884.130285 -1895.899844 -1906.568125 -1755.090590
68615    gdb_68616               CC12CC(CO1)C2C#N       2.46711    1.654170    1.374180   4.5618   76.01 -0.2568  0.0200  0.2768  1014.4498  0.148618 -401.951830 -401.944034 -401.943090 -401.983879  30.520 -1803.165309 -1814.271591 -1824.347503 -1680.398821
68616    gdb_68617               CC12CC(OC1)C2C#C       2.40384    1.646020    1.338290   1.8444   81.21 -0.2370  0.0403  0.2774  1048.0608  0.158954 -385.840360 -385.832196 -385.831252 -385.872604  32.561 -1881.821052 -1893.585591 -1904.254499 -1752.799554
68617    gdb_68618               CC12CC(OC1)C2C#N       2.40672    1.664160    1.349400   4.7361   75.74 -0.2586  0.0192  0.2777  1021.4012  0.148733 -401.948023 -401.940223 -401.939278 -401.980094  30.462 -1800.776382 -1811.880154 -1821.955439 -1678.023699
68618    gdb_68619               CC12CCC(N1)C2C#N       2.74660    1.541420    1.216260   5.2919   79.74 -0.2546  0.0333  0.2878  1073.4703  0.161496 -382.072872 -382.064973 -382.064029 -382.104954  31.193 -1866.849315 -1878.779516 -1889.448424 -1737.365971
68619    gdb_68620               CC12CCC(O1)C2C#C       2.82393    1.531620    1.217800   1.6402   81.28 -0.2480  0.0465  0.2945  1080.5963  0.158674 -385.846270 -385.838023 -385.837078 -385.878565  32.823 -1885.529631 -1897.242086 -1907.910367 -1756.540136
68620    gdb_68621               CC12CCC(O1)C2C#N       2.82744    1.550150    1.228510   4.6138   75.82 -0.2676  0.0261  0.2937  1051.6624  0.148445 -401.954180 -401.946299 -401.945355 -401.986303  30.709 -1804.639955 -1815.692899 -1825.768811 -1681.919903
68621    gdb_68622               CC12CN(CC1)C2C#N       2.39143    1.669650    1.358130   4.1894   78.84 -0.2468  0.0079  0.2547  1033.4866  0.161346 -382.057171 -382.049306 -382.048362 -382.089220  31.026 -1856.996796 -1868.948333 -1879.617241 -1727.492744
68622    gdb_68623               NC12CC(OC1)C2C#N       2.44705    1.669590    1.365750   5.7518   72.34 -0.2536  0.0224  0.2760   994.0029  0.137792 -417.991577 -417.983904 -417.982960 -418.023484  30.145 -1679.502738 -1689.797023 -1699.279939 -1563.024518
68623    gdb_68624               NC12CN(CC1)C2C#N       2.43133    1.674560    1.375210   5.1940   75.46 -0.2444  0.0111  0.2555  1005.4667  0.150499 -398.102171 -398.094459 -398.093515 -398.134024  30.681 -1736.630530 -1747.788895 -1757.864807 -1613.380860
68624    gdb_68625               OC12CC(CC1)C2C#C       2.39209    1.629440    1.346080   1.6924   80.75 -0.2498  0.0470  0.2968  1041.0956  0.159442 -385.850542 -385.842291 -385.841347 -385.882921  32.942 -1888.210349 -1899.920294 -1910.589202 -1759.273565
68625    gdb_68626               OC12CC(CC1)C2C#N       2.41012    1.633740    1.354280   3.1374   75.44 -0.2712  0.0229  0.2942  1015.1006  0.149607 -401.960399 -401.952741 -401.951796 -401.992239  30.575 -1808.542434 -1819.735312 -1829.810596 -1685.644796
68626    gdb_68627               OC12CC(OC1)C2C#C       2.47070    1.654490    1.358260   1.6992   73.90 -0.2416  0.0404  0.2820  1000.6596  0.135225 -421.762876 -421.754948 -421.754004 -421.794920  31.451 -1696.865912 -1707.000810 -1716.483726 -1580.833850
68627    gdb_68628               OC12CC(OC1)C2C#N       2.47277    1.676630    1.372470   5.0285   68.55 -0.2642  0.0189  0.2831   972.8893  0.124934 -437.870158 -437.862563 -437.861618 -437.902083  29.380 -1615.582161 -1625.036839 -1633.926132 -1505.852800
68628    gdb_68629               OC12CN(CC1)C2C#C       2.46954    1.639620    1.359710   2.0529   77.18 -0.2277  0.0253  0.2531  1014.9900  0.148180 -401.876573 -401.868678 -401.867734 -401.908482  31.842 -1755.940864 -1766.985023 -1777.060935 -1633.086525
68629    gdb_68630               OC12CN(CC1)C2C#N       2.47636    1.658230    1.375000   3.3822   71.81 -0.2496  0.0045  0.2541   987.1720  0.137894 -417.982943 -417.975411 -417.974467 -418.014682  29.757 -1674.084825 -1684.467589 -1693.950505 -1557.501183
68630    gdb_68631               CC12CC(CC1)C2C=O       2.21287    1.715780    1.392320   2.3814   82.22 -0.2445 -0.0235  0.2210  1058.2642  0.183092 -387.099611 -387.091228 -387.090284 -387.132530  32.749 -2044.160768 -2057.564988 -2069.419888 -1902.191877
68631    gdb_68632               CC12CC(CC1)N2C=O       2.44569    1.606190    1.311980   3.9816   79.75 -0.2369  0.0171  0.2540  1067.3064  0.172154 -403.163572 -403.155451 -403.154507 -403.196000  31.810 -1935.692700 -1948.372147 -1959.634051 -1799.793076
68632    gdb_68633               CC12CC(CO1)C2C=O       2.44515    1.495560    1.257480   2.8584   76.03 -0.2387 -0.0297  0.2090  1085.6730  0.159007 -423.018577 -423.010423 -423.009478 -423.051415  31.442 -1856.977971 -1868.748157 -1879.416438 -1728.073190
68633    gdb_68634               CC12CC(OC1)C2C=O       2.36137    1.542820    1.251150   2.9187   75.70 -0.2392 -0.0303  0.2089  1082.2801  0.159110 -423.015182 -423.007018 -423.006074 -423.048045  31.384 -1854.847578 -1866.611489 -1877.280397 -1725.958484
68634    gdb_68635               CC12CCC(O1)C2C=O       2.66836    1.442320    1.173140   2.7485   75.89 -0.2390 -0.0243  0.2147  1110.6327  0.158850 -423.024472 -423.016262 -423.015318 -423.057214  31.631 -1860.677137 -1872.412182 -1883.081090 -1731.712114
68635    gdb_68636               CC12CN(CC1)C2C=O       2.47124    1.611040    1.349060   3.4292   78.81 -0.2322 -0.0316  0.2006  1051.8380  0.171726 -403.124288 -403.116151 -403.115206 -403.156796  31.788 -1911.041636 -1923.711043 -1934.972320 -1775.192213
68636    gdb_68637               OC12CC(CC1)C2C=O       2.42521    1.623660    1.356110   2.5820   75.03 -0.2432 -0.0246  0.2186  1026.3717  0.159475 -423.025436 -423.017216 -423.016271 -423.058399  31.670 -1861.282055 -1873.010826 -1883.679107 -1732.455713
68637    gdb_68638               OC12CC(OC1)C2C=O       2.44025    1.527810    1.258670   3.8715   68.61 -0.2427 -0.0302  0.2125  1041.7375  0.135380 -458.937475 -458.929555 -458.928611 -458.970141  30.274 -1669.752503 -1679.891794 -1689.374710 -1553.854729
68638    gdb_68639               OC12CN(CC1)C2C=O       2.50525    1.635650    1.375510   3.3222   71.51 -0.2368 -0.0324  0.2044   999.9138  0.147845 -439.050060 -439.041945 -439.041001 -439.082939  30.794 -1728.129666 -1739.035144 -1749.111056 -1605.627986
68639    gdb_68640              CC12CC(CC1=O)C=C2       2.40336    1.945350    1.493490   2.7080   79.12 -0.2220 -0.0179  0.2040   966.0287  0.160669 -385.927054 -385.919505 -385.918561 -385.958628  30.695 -1936.222318 -1948.372774 -1959.041682 -1806.780389
68640    gdb_68641              CC12CC(NC1=O)C=C2       2.42476    2.000760    1.528670   3.4160   75.08 -0.2296 -0.0142  0.2154   936.5713  0.149783 -401.987807 -401.980454 -401.979510 -402.019110  30.037 -1825.741201 -1837.125469 -1847.201381 -1702.506591
68641    gdb_68642              CC12CC(OC1=N)C=C2       2.44235    2.030910    1.531270   2.7858   76.49 -0.2504 -0.0133  0.2371   934.9985  0.149572 -401.967832 -401.960582 -401.959638 -401.999039  29.722 -1813.206708 -1824.655610 -1834.731522 -1689.911857
68642    gdb_68643              CC12CC(OC1=O)C=C2       2.45497    2.037170    1.537340   4.1487   71.21 -0.2467 -0.0237  0.2230   916.8343  0.137403 -421.868876 -421.861740 -421.860796 -421.900074  28.775 -1763.381866 -1774.013751 -1783.496667 -1646.818932
68643    gdb_68644              CC12OC(CC1=O)C=C2       2.42324    2.023860    1.544400   2.3973   71.88 -0.2264 -0.0279  0.1985   920.3780  0.136307 -421.847725 -421.840352 -421.839408 -421.879234  29.408 -1750.109423 -1760.592589 -1770.075505 -1633.741644
68644    gdb_68645              CC12OC(OC1=N)C=C2       2.47449    2.112390    1.584690   2.2721   68.91 -0.2622 -0.0249  0.2373   889.3886  0.125053 -437.891393 -437.884288 -437.883343 -437.922588  28.474 -1628.907315 -1638.669472 -1647.558765 -1518.719872
68645    gdb_68646              CC12OC(OC1=O)C=C2       2.47855    2.121170    1.590160   3.5272   63.72 -0.2583 -0.0367  0.2216   871.9510  0.112848 -457.790690 -457.783704 -457.782760 -457.821856  27.545 -1577.986215 -1586.934493 -1595.231417 -1474.518138
68646    gdb_68647              NC12CC(OC1=O)C=C2       2.46996    2.061700    1.553390   3.0969   67.48 -0.2379 -0.0243  0.2135   890.2167  0.126411 -437.912815 -437.905684 -437.904740 -437.944187  28.396 -1642.349813 -1652.095655 -1660.985575 -1532.273439
68647    gdb_68648              OC12CC(CC1=O)C=C2       2.52694    1.958820    1.515800   2.7190   71.75 -0.2351 -0.0277  0.2073   914.9771  0.137423 -421.854109 -421.847126 -421.846182 -421.885063  29.048 -1754.115441 -1764.843335 -1774.326251 -1637.399394
68648    gdb_68649              OC12CC(NC1=O)C=C2       2.55720    2.008050    1.552550   3.5675   67.74 -0.2415 -0.0182  0.2233   886.1327  0.126533 -437.915248 -437.908438 -437.907493 -437.945956  28.452 -1643.876542 -1653.823815 -1662.713107 -1533.383502
68649    gdb_68650              OC12CC(OC1=N)C=C2       2.57309    2.039610    1.558040   2.4066   69.22 -0.2569 -0.0178  0.2391   883.9907  0.126310 -437.895817 -437.889092 -437.888147 -437.926478  28.145 -1631.683415 -1641.684026 -1650.573318 -1521.160882
68650    gdb_68651              OC12CC(OC1=O)C=C2       2.57516    2.051630    1.564720   3.2557   64.01 -0.2576 -0.0292  0.2285   866.1812  0.114094 -457.795180 -457.788561 -457.787616 -457.825816  27.215 -1580.803730 -1589.982304 -1598.278601 -1477.003074
68651    gdb_68652             CC12CC(C1)(C2)NC=O       4.00925    1.056650    0.972560   3.4575   81.28 -0.2478  0.0280  0.2758  1280.5803  0.170811 -403.136383 -403.127542 -403.126598 -403.170490  33.459 -1918.631358 -1930.858998 -1942.120902 -1783.785321
68652    gdb_68653             CC12CC(C1)(C2)OC=N       5.15331    0.886290    0.867100   3.7357   83.09 -0.2566  0.0224  0.2790  1410.6387  0.170335 -403.106635 -403.097774 -403.096830 -403.141015  33.271 -1899.964220 -1912.179310 -1923.441214 -1765.289494
68653    gdb_68654             CC12CC(C1)(C2)OC=O       5.19290    0.879560    0.861800   4.4588   77.88 -0.2745  0.0042  0.2787  1388.6262  0.158039 -423.009329 -423.000586 -422.999642 -423.044859  32.304 -1851.174768 -1862.575351 -1873.244259 -1723.959241
68654    gdb_68655             CC12CC(CC=O)(C1)C2       4.31154    0.884930    0.855680   2.8489   84.68 -0.2463 -0.0201  0.2262  1433.4084  0.181174 -387.061923 -387.052863 -387.051919 -387.096476  34.093 -2020.511209 -2033.490605 -2045.345505 -1879.567668
68655    gdb_68656             CC12CC(CC=O)(C1)O2       4.38114    0.924460    0.887060   3.2462   77.25 -0.2392 -0.0236  0.2157  1364.2310  0.156313 -422.980209 -422.971198 -422.970254 -423.014672  33.330 -1832.901706 -1844.134117 -1854.803025 -1705.016627
68656    gdb_68657             OC12CC(C1)(C2)NC=O       4.06199    1.066920    0.981750   4.0449   73.48 -0.2493  0.0242  0.2736  1217.5317  0.147351 -439.060866 -439.052369 -439.051424 -439.094524  32.241 -1734.910528 -1745.576298 -1755.651583 -1612.897678
68657    gdb_68658             OC12CC(C1)(C2)OC=N       5.24095    0.891790    0.872360   2.9367   75.20 -0.2577  0.0181  0.2758  1346.4768  0.146857 -439.029680 -439.021176 -439.020232 -439.063599  32.040 -1715.341032 -1726.002410 -1736.078322 -1593.491962
68658    gdb_68659             OC12CC(C1)(C2)OC=O       5.28185    0.884940    0.866910   3.8190   70.15 -0.2736 -0.0007  0.2729  1324.6066  0.134554 -458.932150 -458.923778 -458.922834 -458.966361  31.077 -1666.411018 -1676.266674 -1685.749590 -1551.482745
68659    gdb_68660             OC12CC(CC=O)(C1)C2       4.40968    0.886190    0.858340   2.4101   76.86 -0.2490 -0.0234  0.2256  1372.4806  0.157675 -422.988231 -422.979473 -422.978529 -423.022497  32.898 -1837.935583 -1849.326754 -1859.995662 -1709.926884
68660    gdb_68661              CC12CC(CC=C1)C2=O       2.36071    1.809900    1.462150   2.7658   80.36 -0.2212 -0.0050  0.2162  1000.5632  0.160091 -385.912291 -385.904428 -385.903483 -385.944186  31.262 -1926.958402 -1938.911821 -1949.580102 -1797.717904
68661    gdb_68662              CC12CC(NC=N1)C2=O       2.41977    1.915390    1.507520   4.0784   73.22 -0.2143 -0.0179  0.1965   941.3882  0.136928 -418.014257 -418.006574 -418.005630 -418.045982  30.137 -1693.734642 -1704.022652 -1713.505568 -1577.142215
68662    gdb_68663              CC12CC(OC=N1)C2=O       2.45446    1.919410    1.516580   2.6046   68.87 -0.2303 -0.0329  0.1975   922.6928  0.124614 -437.890481 -437.883030 -437.882086 -437.922115  28.777 -1628.335027 -1637.880066 -1646.769986 -1518.423060
68663    gdb_68664              CC12NC(CC=C1)C2=O       2.39252    1.845290    1.454200   1.6709   77.31 -0.2264 -0.0061  0.2203   981.3027  0.148682 -401.950027 -401.942263 -401.941319 -401.981906  30.583 -1802.033911 -1813.160273 -1823.236185 -1679.160746
68664    gdb_68665              CC12OC(CC=C1)C2=O       2.38171    1.872220    1.496390   2.1053   73.34 -0.2354 -0.0197  0.2157   958.5760  0.135653 -421.832801 -421.825099 -421.824154 -421.864665  29.982 -1740.744479 -1751.021194 -1760.503482 -1624.599466
68665    gdb_68666              OC12CC(CC=C1)C2=O       2.42984    1.842830    1.459030   2.2950   72.87 -0.2277 -0.0149  0.2129   953.6373  0.136395 -421.837673 -421.830065 -421.829121 -421.869401  30.087 -1743.801703 -1754.137404 -1763.620320 -1627.571348
68666    gdb_68667              CC12CC(CC=C1)C=C2       2.64277    1.814690    1.471770   0.2126   87.03 -0.2220  0.0095  0.2315  1004.6137  0.185053 -349.977874 -349.970418 -349.969474 -350.008951  31.733 -2104.445558 -2118.432106 -2130.287006 -1961.576819
68667    gdb_68668              CC12CC(OC=N1)C=C2       2.81877    1.906620    1.570230   1.8237   75.00 -0.2409 -0.0047  0.2361   916.6662  0.150154 -401.967088 -401.960149 -401.959205 -401.997809  28.943 -1812.739842 -1824.383899 -1834.459811 -1689.140021
68668    gdb_68669              CC12OC(CC=C1)C=C2       2.69441    1.906890    1.539750   1.4147   79.75 -0.2298  0.0004  0.2302   950.8121  0.160515 -385.901225 -385.893914 -385.892970 -385.932263  30.547 -1920.014388 -1932.314192 -1942.983100 -1790.236114
68669    gdb_68670              OC12CC(CC=C1)C=C2       2.66529    1.847560    1.491710   1.5213   79.29 -0.2286  0.0052  0.2338   954.9232  0.161247 -385.902321 -385.895065 -385.894121 -385.933262  30.707 -1920.702138 -1933.036454 -1943.705362 -1790.862995
68670    gdb_68671               CC12CC(CCC1)C2=O       2.26117    1.746900    1.389830   2.8997   81.67 -0.2267 -0.0057  0.2210  1057.2297  0.184260 -387.118771 -387.110528 -387.109584 -387.151096  32.683 -2056.183841 -2069.675912 -2081.530812 -1913.842209
68671    gdb_68672               CC12CC(CCO1)C2=O       2.25858    1.862130    1.434480   3.1045   75.22 -0.2214 -0.0169  0.2045  1004.1262  0.159698 -423.032981 -423.024901 -423.023957 -423.065225  31.488 -1866.016611 -1877.833233 -1888.502141 -1736.739089
68672    gdb_68673               CC12CC(COC1)C2=O       2.32467    1.804270    1.414470   1.9923   75.12 -0.2356 -0.0132  0.2224  1004.7315  0.160096 -423.036205 -423.028180 -423.027236 -423.068441  31.106 -1868.039700 -1879.890835 -1890.559743 -1738.757158
68673    gdb_68674               CC12CC(OCC1)C2=O       2.34360    1.776740    1.406280   3.2718   74.90 -0.2222 -0.0188  0.2033  1011.0929  0.159830 -423.029169 -423.021086 -423.020142 -423.061424  31.410 -1863.624546 -1875.439286 -1886.108194 -1734.353927
68674    gdb_68675               CC12CC(OCO1)C2=O       2.33887    1.902130    1.457230   3.1962   68.11 -0.2271 -0.0299  0.1972   956.8842  0.135527 -458.948189 -458.940353 -458.939409 -458.980255  30.066 -1676.475635 -1686.667636 -1696.150552 -1560.201355
68675    gdb_68676               CC12CCCC(N1)C2=O       2.26236    1.746100    1.480020   3.1859   78.17 -0.2360 -0.0127  0.2233  1023.2646  0.172560 -403.160642 -403.152515 -403.151571 -403.192855  32.073 -1933.854099 -1946.529780 -1957.791684 -1797.819560
68676    gdb_68677               CC12CCCC(O1)C2=O       2.27905    1.777850    1.476470   2.1208   74.78 -0.2436 -0.0172  0.2264  1006.4799  0.159668 -423.044955 -423.036868 -423.035924 -423.077225  31.470 -1873.530403 -1885.342633 -1896.011541 -1744.269197
68677    gdb_68678               CC12COCC(N1)C2=O       2.31126    1.805150    1.510030   2.8003   71.65 -0.2410 -0.0187  0.2223   974.1053  0.148323 -439.074577 -439.066656 -439.065711 -439.106707  30.532 -1743.514304 -1754.541519 -1764.616804 -1620.542620
68678    gdb_68679               CC12COCC(O1)C2=O       2.33208    1.835440    1.508180   1.6446   68.16 -0.2536 -0.0224  0.2313   957.0604  0.135487 -458.958064 -458.950194 -458.949250 -458.990231  29.935 -1682.672286 -1692.842952 -1702.325868 -1566.461384
68679    gdb_68680               OC12CC(CCC1)C2=O       2.34121    1.772620    1.379060   2.4141   74.45 -0.2368 -0.0161  0.2208  1011.4893  0.160667 -423.045444 -423.037476 -423.036531 -423.077554  31.487 -1873.837255 -1885.724158 -1896.392439 -1744.475648
68680    gdb_68681               OC12CC(COC1)C2=O       2.41215    1.822100    1.410770   1.5025   67.93 -0.2463 -0.0242  0.2221   958.5502  0.136588 -458.961614 -458.953950 -458.953005 -458.993466  29.836 -1684.899943 -1695.199876 -1704.682164 -1568.491376
68681    gdb_68682               OC12CC(OCC1)C2=O       2.42713    1.803260    1.400130   2.0922   67.70 -0.2311 -0.0290  0.2021   964.3091  0.136233 -458.955458 -458.947672 -458.946728 -458.987461  30.186 -1681.036998 -1691.260374 -1700.743290 -1564.723184
68682    gdb_68683               CC12CC(CCC1)C=C2       2.53427    1.722490    1.442280   0.1962   88.92 -0.2313  0.0224  0.2538  1053.9531  0.209239 -351.187569 -351.179828 -351.178884 -351.218908  33.060 -2235.688438 -2251.273251 -2264.314143 -2079.613144
68683    gdb_68684               CC12CC(CCO1)C=C2       2.60082    1.812730    1.512200   1.2944   82.00 -0.2386  0.0090  0.2477   993.6224  0.185066 -387.108130 -387.100625 -387.099681 -387.139312  31.672 -2049.506517 -2063.461690 -2075.316590 -1906.447643
68684    gdb_68685               CC12CC(COC1)C=C2       2.60577    1.785210    1.493690   1.1561   82.08 -0.2296  0.0186  0.2482   998.4360  0.185106 -387.103326 -387.095797 -387.094853 -387.134565  31.492 -2046.491964 -2060.432077 -2072.286977 -1903.468858
68685    gdb_68686               CC12CC(OCC1)C=C2       2.65930    1.745390    1.479890   1.4356   81.77 -0.2401  0.0069  0.2470  1002.1146  0.185240 -387.104788 -387.097309 -387.096365 -387.135953  31.562 -2047.409382 -2061.380870 -2073.235770 -1904.339840
68686    gdb_68687               CC12CC(OCO1)C=C2       2.72773    1.844860    1.558340   1.7445   74.51 -0.2530 -0.0072  0.2458   941.2321  0.161262 -423.030410 -423.023204 -423.022260 -423.061392  30.050 -1864.403285 -1876.768350 -1887.437258 -1734.333847
68687    gdb_68688               CC12CCCC(O1)C=C2       2.59719    1.802720    1.505530   1.4315   81.82 -0.2330  0.0143  0.2473   999.3873  0.184817 -387.114686 -387.107113 -387.106169 -387.145949  31.840 -2053.620466 -2067.532968 -2079.387868 -1910.612420
68688    gdb_68689               CC12CCOC(O1)C=C2       2.74016    1.828620    1.546290   2.2300   74.30 -0.2504  0.0011  0.2515   947.6153  0.161064 -423.036973 -423.029706 -423.028762 -423.068033  30.167 -1868.521627 -1880.848413 -1891.517321 -1738.501134
68689    gdb_68690               CC12COCC(O1)C=C2       2.67283    1.864770    1.555570   0.8029   75.00 -0.2284  0.0097  0.2381   946.0086  0.160637 -423.028248 -423.020867 -423.019923 -423.059444  30.302 -1863.046611 -1875.301861 -1885.970769 -1733.111460
68690    gdb_68691               CC12OC(CCO1)C=C2       2.66780    1.899730    1.582470   1.9435   74.57 -0.2487  0.0028  0.2515   939.5285  0.160850 -423.039541 -423.032256 -423.031311 -423.070612  30.271 -1870.133070 -1882.448561 -1893.116842 -1740.119480
68691    gdb_68692               OC12CC(CCC1)C=C2       2.55397    1.753330    1.462440   1.5604   81.41 -0.2378  0.0187  0.2565  1003.2664  0.185627 -387.113923 -387.106418 -387.105474 -387.145087  31.941 -2053.141677 -2067.096850 -2078.951750 -1910.071508
68692    gdb_68693               OC12CC(COC1)C=C2       2.62616    1.816860    1.514710   0.5699   74.60 -0.2350  0.0134  0.2484   948.5763  0.161475 -423.028194 -423.020924 -423.019980 -423.059216  30.364 -1863.012725 -1875.337629 -1886.006537 -1732.968387
68693    gdb_68694               OC12CC(OCC1)C=C2       2.68200    1.776770    1.501290   1.8318   74.40 -0.2449  0.0030  0.2479   951.5282  0.161592 -423.030538 -423.023300 -423.022356 -423.061516  30.440 -1864.483606 -1876.828591 -1887.497499 -1734.411658
68694    gdb_68695            CC12CC(=O)C1(N2)C#C       2.01736    1.815460    1.144080   2.7307   78.56 -0.2463 -0.0270  0.2193  1087.7146  0.122086 -400.696872 -400.688317 -400.687373 -400.729923  32.261 -1643.519490 -1652.372387 -1661.262307 -1534.752727
68695    gdb_68696            CC12CC(=O)C1(N2)C#N       2.01170    1.836190    1.149490   5.5801   72.71 -0.2685 -0.0469  0.2216  1063.1985  0.111783 -416.800413 -416.792217 -416.791273 -416.833292  30.168 -1559.888228 -1568.077220 -1576.374144 -1457.390908
68696    gdb_68697            CC12CC(=O)C1(O2)C#C       2.02624    1.843590    1.131150   3.2663   74.71 -0.2456 -0.0348  0.2109  1077.2836  0.108853 -420.574509 -420.565946 -420.565001 -420.607635  31.863 -1579.006544 -1586.965868 -1595.262165 -1477.024409
68697    gdb_68698            CC12CC(=O)C1(O2)C#N       2.02285    1.862290    1.136920   5.1469   68.99 -0.2705 -0.0558  0.2147  1052.7350  0.098517 -436.675760 -436.667562 -436.666618 -436.708696  29.784 -1493.938287 -1501.237471 -1508.941399 -1398.214299
68698    gdb_68699            CC12CC1(C#C)C(=N)O2       2.09501    1.761600    1.177660   3.0523   78.71 -0.2467  0.0110  0.2578  1078.7521  0.122073 -400.694930 -400.686435 -400.685490 -400.727802  32.333 -1642.300867 -1651.191415 -1660.080707 -1533.421780
68699    gdb_68700            CC12CC1(C#C)C(=O)C2       1.98868    1.791820    1.152340   3.6148   82.14 -0.2410 -0.0132  0.2278  1104.2048  0.133496 -384.658115 -384.649378 -384.648434 -384.691298  33.186 -1767.803295 -1777.431165 -1786.914081 -1652.741989
68700    gdb_68701            CC12CC1(C#C)C(=O)N2       2.02169    1.803440    1.164480   4.0623   77.99 -0.2418  0.0031  0.2449  1080.3478  0.122516 -400.716868 -400.708366 -400.707422 -400.749711  32.380 -1656.067160 -1664.953314 -1673.843234 -1547.169875
68701    gdb_68702            CC12CC1(C#C)C(=O)O2       2.10558    1.758950    1.181240   4.3218   73.48 -0.2559 -0.0057  0.2501  1059.9101  0.110084 -420.598605 -420.590259 -420.589315 -420.631434  31.279 -1594.127001 -1602.222495 -1610.519419 -1491.958496
68702    gdb_68703            CC12CC1(C#N)C(=N)O2       2.09304    1.782590    1.186320   4.9197   73.20 -0.2833 -0.0092  0.2742  1052.0577  0.111851 -416.799504 -416.791397 -416.790452 -416.832179  30.160 -1559.317822 -1567.562663 -1575.858959 -1456.692490
68703    gdb_68704            CC12CC1(C#N)C(=O)C2       1.98256    1.813600    1.158070   5.7237   76.18 -0.2650 -0.0327  0.2323  1079.2800  0.123330 -400.763295 -400.754951 -400.754006 -400.796282  30.984 -1685.200520 -1694.185821 -1703.075114 -1576.393597
68704    gdb_68705            CC12CC1(C#N)C(=O)O2       2.10377    1.777720    1.188630   5.0134   68.05 -0.2942 -0.0265  0.2677  1034.1191  0.099844 -436.701926 -436.693969 -436.693025 -436.734549  29.119 -1510.357687 -1517.808102 -1525.512030 -1414.437289
68705    gdb_68706            OC12CC1(C#C)C(=O)C2       2.04947    1.768580    1.144720   4.0344   75.94 -0.2331 -0.0156  0.2175  1066.5577  0.109669 -420.578155 -420.569649 -420.568705 -420.611158  32.145 -1581.294442 -1589.289534 -1597.586458 -1479.235123
68706    gdb_68707            OC12CC1(C#N)C(=O)C2       2.03776    1.799330    1.149670   5.3256   69.98 -0.2649 -0.0363  0.2286  1040.8021  0.099846 -436.684419 -436.676470 -436.675526 -436.717053  29.624 -1499.371887 -1506.827322 -1514.531250 -1403.458391
68707    gdb_68708             CC12CC1(C#C)C1CC21       2.37793    1.631980    1.335260   0.9530   86.96 -0.2296  0.0411  0.2707  1060.9231  0.158246 -348.685564 -348.677174 -348.676230 -348.718025  33.408 -1921.361022 -1932.984371 -1943.653279 -1792.731717
68708    gdb_68709             CC12CC1(C#C)C1CN21       2.52564    1.585940    1.330680   0.8589   83.52 -0.2258  0.0338  0.2596  1044.2775  0.146441 -364.722113 -364.713849 -364.712905 -364.754491  32.618 -1795.691677 -1806.504912 -1816.580824 -1673.387663
68709    gdb_68710             CC12CC1(C#C)C1NC21       2.41974    1.633350    1.342740   1.9497   83.77 -0.2290  0.0400  0.2690  1040.8945  0.146742 -364.721394 -364.713123 -364.712178 -364.753796  32.642 -1795.240498 -1806.049341 -1816.124625 -1672.951544
68710    gdb_68711             CC12CC1(C#C)C1OC21       2.43568    1.638130    1.344820   2.0739   79.30 -0.2390  0.0333  0.2723  1023.5034  0.133901 -384.602978 -384.594775 -384.593830 -384.635387  31.969 -1733.204331 -1743.167291 -1752.649580 -1617.657334
68711    gdb_68712             CC12CC1(C#C)N1CC21       2.36153    1.698970    1.355160   1.9967   83.44 -0.2260  0.0273  0.2532  1032.9734  0.146388 -364.719570 -364.711291 -364.710347 -364.751981  32.572 -1794.095922 -1804.899744 -1814.975656 -1671.812615
68712    gdb_68713             CC12CC1(C#N)C1CC21       2.38119    1.647930    1.344390   4.4869   81.05 -0.2675  0.0207  0.2883  1034.5586  0.148189 -364.793642 -364.785659 -364.784714 -364.825905  31.141 -1840.576768 -1851.566333 -1861.641618 -1718.200591
68713    gdb_68714             CC12CC1(C#N)C1CN21       2.52901    1.600590    1.339680   2.9737   77.78 -0.2542  0.0122  0.2665  1017.5591  0.136367 -380.829310 -380.821457 -380.820513 -380.861477  30.353 -1714.354588 -1724.536549 -1734.019465 -1598.295543
68714    gdb_68715             CC12CC1(C#N)C1NC21       2.42421    1.650330    1.353470   5.4309   77.84 -0.2505  0.0194  0.2699  1013.9135  0.136655 -380.829087 -380.821220 -380.820276 -380.861289  30.387 -1714.214653 -1724.387829 -1733.870745 -1598.177572
68715    gdb_68716             CC12CC1(C#N)C1OC21       2.44127    1.654040    1.354410   4.9425   73.51 -0.2753  0.0119  0.2872   997.1355  0.123816 -400.709607 -400.701813 -400.700869 -400.741807  29.706 -1651.510817 -1660.841248 -1669.731168 -1542.210044
68716    gdb_68717             CC12CC1(C#N)N1CC21       2.36517    1.714340    1.363090   4.5741   77.60 -0.2526  0.0057  0.2583  1007.7698  0.136191 -380.825347 -380.817452 -380.816508 -380.857569  30.404 -1711.867770 -1722.023375 -1731.506291 -1595.843238
68717    gdb_68718             CC12NC1(C#C)C1CC21       2.41724    1.646020    1.320020   1.9529   82.98 -0.2398  0.0340  0.2737  1046.2795  0.146845 -364.725565 -364.717331 -364.716387 -364.757940  32.533 -1797.857838 -1808.689898 -1818.765811 -1675.551941
68718    gdb_68719             CC12NC1(C#C)C1NC21       2.45431    1.648930    1.325830   2.6160   79.88 -0.2377  0.0325  0.2702  1026.9234  0.135215 -380.760172 -380.752047 -380.751103 -380.792496  31.813 -1670.969871 -1680.981149 -1690.464065 -1555.009345
68719    gdb_68720             CC12NC1(C#C)C1OC21       2.46830    1.653330    1.326690   1.5256   75.43 -0.2500  0.0238  0.2738  1010.0694  0.122345 -400.640452 -400.632389 -400.631445 -400.672788  31.168 -1608.115432 -1617.277063 -1626.166983 -1498.900000
68720    gdb_68721             CC12NC1(C#N)C1CC21       2.42231    1.661400    1.329570   5.2032   77.18 -0.2759  0.0126  0.2885  1019.8515  0.136695 -380.832186 -380.824346 -380.823401 -380.864355  30.345 -1716.159304 -1726.349423 -1735.831711 -1600.101514
68721    gdb_68722             CC12NC1(C#N)C1NC21       2.46118    1.664660    1.336310   6.0339   74.06 -0.2593  0.0109  0.2703  1000.1379  0.125010 -396.866315 -396.858573 -396.857629 -396.898450  29.650 -1588.971387 -1598.333821 -1607.223741 -1479.269636
68722    gdb_68723             CC12NC1(C#N)C1OC21       2.47593    1.668160    1.336300   5.0819   69.75 -0.2763  0.0014  0.2778   983.8314  0.112119 -416.745426 -416.737745 -416.736801 -416.777568  29.014 -1525.383390 -1533.895550 -1542.192474 -1422.423596
68723    gdb_68724             CC12OC1(C#C)C1CC21       2.46780    1.657000    1.302370   2.0169   79.37 -0.2374  0.0209  0.2584  1034.9196  0.133777 -384.605893 -384.597717 -384.596773 -384.638254  32.007 -1735.033520 -1745.013423 -1754.496339 -1619.456402
68724    gdb_68725             CC12OC1(C#C)C1NC21       2.50467    1.659520    1.308250   1.6717   76.12 -0.2381  0.0189  0.2571  1015.4737  0.122161 -400.639596 -400.631532 -400.630587 -400.671902  31.283 -1607.578284 -1616.739288 -1625.628580 -1498.344027
68725    gdb_68726             CC12OC1(C#C)C1OC21       2.51712    1.663150    1.307510   0.5663   71.88 -0.2465  0.0089  0.2554   999.3132  0.109261 -420.519019 -420.511016 -420.510072 -420.551335  30.641 -1544.186070 -1552.496799 -1560.793723 -1441.695652
68726    gdb_68727             CC12OC1(C#N)C1CC21       2.47233    1.672650    1.313240   4.5701   73.66 -0.2694 -0.0013  0.2681  1008.1891  0.123487 -400.710421 -400.702604 -400.701659 -400.742623  29.902 -1652.021609 -1661.337608 -1670.226900 -1542.722091
68727    gdb_68728             CC12OC1(C#N)C1NC21       2.50991    1.676110    1.320120   5.0353   70.40 -0.2619 -0.0036  0.2583   988.3722  0.111873 -416.743548 -416.735850 -416.734906 -416.775681  29.169 -1524.204928 -1532.706420 -1541.003344 -1421.239487
68728    gdb_68729             CC12OC1(C#N)C1OC21       2.52360    1.678700    1.318490   3.9861   66.27 -0.2760 -0.0145  0.2615   972.7413  0.098961 -436.621737 -436.614102 -436.613158 -436.653872  28.530 -1460.038368 -1467.690840 -1475.394768 -1363.811745
68729    gdb_68730             NC12CC1(C#N)C1NC21       2.45941    1.660080    1.351580   4.6820   75.57 -0.2281  0.0186  0.2466   990.9389  0.125875 -396.875857 -396.868178 -396.867233 -396.907845  30.027 -1594.959078 -1604.361045 -1613.250338 -1485.165083
68730    gdb_68731             NC12CC1(C#N)C1OC21       3.30505    1.180510    0.875580   5.3938   76.96 -0.2078 -0.0303  0.1775  1235.0163  0.114459 -416.832990 -416.825054 -416.824110 -416.865649  29.822 -1580.330588 -1588.682733 -1596.979657 -1477.695216
68731    gdb_68732             NC12CC1(C#N)N1CC21       3.14878    1.185770    0.871360   5.5446   79.62 -0.2177 -0.0540  0.1637  1259.9356  0.125661 -396.955221 -396.947001 -396.946057 -396.988332  30.741 -1644.760702 -1653.823187 -1662.713107 -1535.671400
68732    gdb_68733             OC12CC1(C#C)C1CC21       2.41555    1.658330    1.337430   1.5599   80.10 -0.2193  0.0399  0.2592  1018.7576  0.134793 -384.609187 -384.601165 -384.600221 -384.641316  32.098 -1737.100534 -1747.177074 -1756.659990 -1621.377834
68733    gdb_68734             OC12CC1(C#C)C1NC21       2.47186    1.657810    1.350180   2.1261   76.75 -0.2205  0.0379  0.2584   996.9153  0.123372 -400.645596 -400.637742 -400.636798 -400.677625  31.211 -1611.343338 -1620.636119 -1629.526039 -1501.935261
68734    gdb_68735             OC12CC1(C#C)C1OC21       2.47930    1.665600    1.349740   1.1341   72.33 -0.2306  0.0307  0.2612   980.6574  0.110458 -420.525813 -420.518023 -420.517078 -420.557846  30.577 -1548.449366 -1556.893755 -1565.190051 -1445.781364
68735    gdb_68736             OC12CC1(C#C)N1CC21       2.42845    1.709670    1.352660   1.9921   76.82 -0.2247  0.0272  0.2519   992.5621  0.122571 -400.640962 -400.632845 -400.631901 -400.673353  31.486 -1608.435461 -1617.563207 -1626.453127 -1499.254543
68736    gdb_68737             OC12CC1(C#N)C1CC21       2.42199    1.675020    1.346400   4.6746   74.34 -0.2505  0.0192  0.2697   992.3196  0.124809 -400.717120 -400.709546 -400.708602 -400.749012  29.731 -1656.225292 -1665.693775 -1674.583695 -1546.731246
68737    gdb_68738             OC12CC1(C#N)C1NC21       2.47800    1.677110    1.362040   5.4850   70.95 -0.2508  0.0168  0.2676   969.4721  0.113375 -416.753122 -416.745710 -416.744766 -416.784922  28.848 -1530.212699 -1538.893659 -1547.190583 -1427.038297
68738    gdb_68739             OC12CC1(C#N)C1OC21       2.48622    1.683620    1.359930   4.5748   66.69 -0.2638  0.0088  0.2726   954.0427  0.100451 -436.632185 -436.624840 -436.623896 -436.663979  28.213 -1466.594582 -1474.429032 -1482.132960 -1370.153979
68739    gdb_68740             OC12CC1(C#N)N1CC21       2.44061    1.718180    1.356950   4.7486   71.18 -0.2486  0.0052  0.2538   968.5686  0.112355 -416.746459 -416.738698 -416.737754 -416.778754  29.306 -1526.031607 -1534.493566 -1542.790490 -1423.167822
68740    gdb_68741            CC12CC1(C)C(=O)C=C2       2.51097    1.715800    1.239590   3.5457   81.56 -0.2346 -0.0485  0.1862  1063.2779  0.158624 -385.922807 -385.914151 -385.913206 -385.955592  33.231 -1933.557287 -1945.013091 -1955.681372 -1804.875271
68741    gdb_68742            CC12CC1(O)C(=O)C=C2       2.57937    1.749120    1.272400   2.9406   74.80 -0.2444 -0.0603  0.1841  1011.4099  0.135064 -421.845171 -421.836914 -421.835970 -421.877512  31.884 -1748.506765 -1758.435213 -1767.918129 -1632.661074
68742    gdb_68743              CC12CC1(O)C=CC2=O       2.55049    1.742290    1.255200   3.9527   74.24 -0.2380 -0.0544  0.1837  1013.3930  0.134820 -421.842843 -421.834439 -421.833494 -421.875420  32.127 -1747.045924 -1756.882128 -1766.364416 -1631.348325
68743    gdb_68744            CC12NC1(C)C(=O)C=C2       2.55542    1.737350    1.233410   3.0715   77.64 -0.2411 -0.0640  0.1771  1045.3651  0.147089 -401.963452 -401.954876 -401.953932 -401.996234  32.569 -1810.458219 -1821.075044 -1831.150956 -1688.151695
68744    gdb_68745            CC12OC1(C)C(=O)C=C2       2.59958    1.754880    1.227880   3.4939   73.75 -0.2385 -0.0678  0.1708  1031.7791  0.133944 -421.843404 -421.834849 -421.833905 -421.876224  32.114 -1747.397957 -1757.139407 -1766.622323 -1631.852842
68745    gdb_68746            OC12CC1(O)C(=O)C=C2       2.62148    1.770010    1.283330   1.6635   67.07 -0.2465 -0.0678  0.1786   963.3702  0.111055 -457.764054 -457.755912 -457.754968 -457.796496  30.871 -1561.271885 -1569.494763 -1577.791687 -1458.604510
68746    gdb_68747             CC12CC1(C)C(=N)OC2       2.45030    1.703050    1.225720   3.1412   80.65 -0.2494  0.0308  0.2802  1087.5134  0.171070 -403.172698 -403.163870 -403.162926 -403.205681  33.866 -1941.419347 -1953.655145 -1964.917049 -1805.867991
68747    gdb_68748             CC12CC1(C)C(=O)CC2       2.33475    1.685870    1.198890   3.0995   82.85 -0.2316 -0.0053  0.2264  1118.8145  0.181973 -387.130710 -387.121614 -387.120670 -387.164075  34.986 -2063.675671 -2076.632476 -2088.487376 -1921.986648
68748    gdb_68749             CC12CC1(C)C(=O)CO2       2.39292    1.728860    1.228810   2.3703   75.99 -0.2327 -0.0180  0.2147  1069.7566  0.157391 -423.046050 -423.037082 -423.036137 -423.079387  33.732 -1874.217526 -1885.476920 -1896.145200 -1745.625872
68749    gdb_68750             CC12CC1(C)C(=O)NC2       2.44889    1.684030    1.213060   3.7342   79.25 -0.2344  0.0341  0.2685  1090.5105  0.171280 -403.198244 -403.189264 -403.188320 -403.231398  34.266 -1957.449692 -1969.590109 -1980.852013 -1822.005639
68750    gdb_68751             CC12CC1(C)C(=O)OC2       2.46505    1.703100    1.227140   4.5140   75.26 -0.2577  0.0149  0.2726  1068.7736  0.158933 -423.074783 -423.066080 -423.065135 -423.107724  32.904 -1892.247742 -1903.673426 -1914.341706 -1763.407594
68751    gdb_68752             CC12CC1(N)C(=O)OC2       2.49729    1.718230    1.240530   3.4060   71.85 -0.2438  0.0111  0.2549  1041.1864  0.148289 -439.120023 -439.111505 -439.110560 -439.152733  32.391 -1772.032078 -1782.684671 -1792.759955 -1649.424349
68752    gdb_68753             CC12CC1(O)C(=N)OC2       2.51184    1.734450    1.257100   2.4373   73.89 -0.2422  0.0181  0.2603  1035.3164  0.147448 -439.096629 -439.088148 -439.087204 -439.129270  32.596 -1757.352132 -1768.027943 -1778.103855 -1634.701106
68753    gdb_68754             CC12CC1(O)C(=O)CC2       2.37447    1.728540    1.238910   2.7053   76.41 -0.2370 -0.0190  0.2180  1062.7909  0.158560 -423.055427 -423.046796 -423.045852 -423.088218  33.499 -1880.101678 -1891.572542 -1902.241450 -1751.167403
68754    gdb_68755             CC12CC1(O)C(=O)CN2       2.41931    1.742970    1.244890   1.9206   72.87 -0.2132 -0.0234  0.1898  1039.4118  0.147010 -439.088740 -439.080151 -439.079206 -439.121533  33.066 -1752.401714 -1763.009753 -1773.085038 -1629.846068
68755    gdb_68756             CC12CC1(O)C(=O)CO2       2.44415    1.763250    1.261960   1.4213   69.59 -0.2369 -0.0321  0.2048  1017.1675  0.133732 -458.967727 -458.959127 -458.958183 -459.000669  32.425 -1688.735906 -1698.448490 -1707.931406 -1573.011323
68756    gdb_68757             CC12CC1(O)C(=O)NC2       2.51659    1.712960    1.242930   3.4655   72.40 -0.2419  0.0211  0.2631  1038.7941  0.147788 -439.121895 -439.113341 -439.112397 -439.154572  32.863 -1773.206775 -1783.836777 -1793.912689 -1650.578338
68757    gdb_68758             CC12CC1(O)C(=O)OC2       2.53549    1.729470    1.256510   3.4185   68.51 -0.2570  0.0021  0.2591  1017.7954  0.135245 -458.996768 -458.988382 -458.987437 -459.029419  31.664 -1706.959394 -1716.806266 -1726.288554 -1591.052207
68758    gdb_68759               CC12CC1(O)CCC2=O       2.37218    1.713230    1.215490   3.8085   75.73 -0.2341 -0.0086  0.2255  1067.4792  0.158316 -423.053696 -423.044875 -423.043930 -423.086736  33.856 -1879.015460 -1890.367097 -1901.035378 -1750.237435
68759    gdb_68760               CC12CC1(O)CNC2=O       2.48547    1.708780    1.229080   4.2149   72.22 -0.2368  0.0292  0.2661  1040.0509  0.147586 -439.120154 -439.111440 -439.110496 -439.153087  33.123 -1772.114281 -1782.643882 -1792.719794 -1649.646487
68760    gdb_68761               CC12CC1(O)COC2=N       2.48983    1.727240    1.241470   3.5812   73.54 -0.2517  0.0264  0.2781  1037.3346  0.147379 -439.093986 -439.085430 -439.084486 -439.126721  32.730 -1755.693626 -1766.322373 -1776.398285 -1633.101585
68761    gdb_68762               CC12CC1(O)COC2=O       2.50245    1.727420    1.243040   4.8073   68.25 -0.2599  0.0103  0.2702  1018.7113  0.135207 -458.995832 -458.987381 -458.986437 -459.028575  31.781 -1706.372046 -1716.178129 -1725.661045 -1590.522589
68762    gdb_68763             CC12CCC(=O)C1(C)N2       2.38727    1.706690    1.198240   3.4115   79.35 -0.2248 -0.0117  0.2131  1098.7233  0.170411 -403.172933 -403.163967 -403.163023 -403.206145  34.314 -1941.566812 -1953.716014 -1964.977918 -1806.159155
68763    gdb_68764             CC12CCC(=O)C1(C)O2       2.43206    1.723310    1.192960   3.0167   75.53 -0.2351 -0.0236  0.2115  1083.7834  0.157493 -423.059266 -423.050301 -423.049357 -423.092615  33.741 -1882.510685 -1893.771961 -1904.440869 -1753.926561
68764    gdb_68765             CC12CNC(=O)C1(C)N2       2.50850    1.700490    1.206920   4.2100   75.87 -0.2262  0.0296  0.2557  1073.0952  0.159672 -419.238973 -419.230105 -419.229161 -419.272040  33.611 -1834.403335 -1845.724852 -1856.393760 -1705.282063
68765    gdb_68766             CC12CNC(=O)C1(C)O2       2.55206    1.717430    1.202070   4.0429   72.12 -0.2371  0.0157  0.2527  1058.1860  0.146726 -439.124984 -439.116149 -439.115205 -439.158087  33.070 -1775.145150 -1785.598822 -1795.674734 -1652.784032
68766    gdb_68767             CC12COC(=N)C1(C)N2       2.50712    1.722510    1.220000   3.7886   77.33 -0.2407  0.0240  0.2647  1069.7736  0.159545 -419.213530 -419.204853 -419.203909 -419.246368  33.133 -1818.437623 -1829.878995 -1840.547903 -1689.172652
68767    gdb_68768             CC12COC(=N)C1(C)O2       2.55238    1.740580    1.215460   3.4009   73.59 -0.2590  0.0108  0.2698  1054.4982  0.146592 -439.099772 -439.091122 -439.090178 -439.132667  32.578 -1759.324393 -1769.894155 -1779.970067 -1636.832754
68768    gdb_68769             CC12COC(=O)C1(C)N2       2.52197    1.721510    1.221700   5.2703   71.91 -0.2431  0.0079  0.2510  1051.1430  0.147341 -439.114424 -439.105857 -439.104913 -439.147250  32.206 -1768.518655 -1779.140500 -1789.216412 -1645.983717
68769    gdb_68770             CC12COC(=O)C1(C)O2       2.56602    1.739390    1.216790   4.5940   68.21 -0.2564 -0.0061  0.2504  1036.1813  0.134391 -458.999613 -458.991079 -458.990134 -459.032487  31.654 -1708.744658 -1718.498657 -1727.980946 -1592.977405
68770    gdb_68771               NC12CC1(O)COC2=O       2.53002    1.756940    1.272230   2.5727   64.51 -0.2437  0.0029  0.2466   984.0562  0.124821 -475.041463 -475.033423 -475.032479 -475.073702  30.873 -1586.401738 -1595.576547 -1604.466467 -1476.613391
68771    gdb_68772             OC12CC1(O)C(=N)OC2       2.53652    1.770450    1.282900   1.0653   66.25 -0.2497  0.0107  0.2604   981.3363  0.123541 -475.016221 -475.007941 -475.006996 -475.048732  31.523 -1570.562156 -1579.586363 -1588.475655 -1460.944491
68772    gdb_68773             OC12CC1(O)C(=O)CC2       2.42029    1.744160    1.244590   3.6511   69.45 -0.2367 -0.0219  0.2148  1017.5719  0.134598 -458.974545 -458.966064 -458.965120 -459.007266  32.513 -1693.014262 -1702.801520 -1712.284436 -1577.151000
68773    gdb_68774             OC12CC1(O)C(=O)NC2       2.54462    1.742860    1.263550   2.2253   64.87 -0.2485  0.0145  0.2630   986.5250  0.123797 -475.042146 -475.033696 -475.032752 -475.074964  31.849 -1586.830326 -1595.747857 -1604.637777 -1477.405307
68774    gdb_68775             OC12CC1(O)C(=O)OC2       2.57109    1.750310    1.267920   2.0295   61.21 -0.2588 -0.0040  0.2548   969.6404  0.111203 -494.915926 -494.907633 -494.906689 -494.948785  30.662 -1519.897079 -1528.024576 -1536.321500 -1417.235352
68775    gdb_68776              CC1(C)CC2(O)CC12O       2.29880    1.441260    1.324280   2.0522   78.57 -0.2195  0.0634  0.2829  1123.6543  0.179235 -424.195433 -424.185446 -424.184502 -424.229424  38.337 -1967.614083 -1980.011151 -1991.866051 -1826.061858
68776    gdb_68777              CC1(O)CC2(O)CC12O       2.40123    1.458990    1.331210   2.6883   71.85 -0.2213  0.0622  0.2835  1076.6442  0.156123 -460.126620 -460.117162 -460.116218 -460.159852  36.780 -1788.100073 -1799.051360 -1809.720268 -1659.186507
68777    gdb_68778            CC12CC(C)(C)C1(C)N2       2.27927    1.424520    1.294260   1.7492   89.89 -0.2139  0.0722  0.2861  1198.7472  0.215503 -368.394818 -368.384690 -368.383746 -368.428552  39.706 -2216.792259 -2231.767134 -2245.401022 -2055.226262
68778    gdb_68779            CC12CC(C)(C)C1(C)O2       2.31395    1.435140    1.291970   1.7749   85.87 -0.2357  0.0799  0.3157  1182.4148  0.202498 -388.283574 -388.273423 -388.272479 -388.317436  39.231 -2159.256586 -2173.328476 -2186.369368 -2004.508475
68779    gdb_68780            CC12CC(C)(O)C1(C)N2       2.34916    1.444420    1.302960   0.7883   83.03 -0.2162  0.0751  0.2913  1152.1381  0.191606 -404.323480 -404.313480 -404.312536 -404.357178  38.753 -2035.693789 -2048.971252 -2061.419148 -1887.220140
68780    gdb_68781            CC12CC(C)(O)C1(C)O2       2.38277    1.454780    1.299880   1.5717   79.06 -0.2391  0.0726  0.3117  1136.1065  0.178573 -424.211326 -424.201306 -424.200362 -424.245154  38.267 -1977.587083 -1989.963443 -2001.818343 -1835.932574
68781    gdb_68782            CC12CC1(C)C(C)(C)C2       2.23314    1.409270    1.294130   0.2788   93.05 -0.2344  0.0783  0.3127  1219.9166  0.227117 -352.350679 -352.340479 -352.339535 -352.384436  40.326 -2337.698811 -2353.517685 -2367.744569 -2169.769872
68782    gdb_68783            CC12CC1(C)C(C)(C)O2       2.18691    1.505290    1.359150   1.5959   85.91 -0.2212  0.0789  0.3001  1159.3387  0.202435 -388.277532 -388.267361 -388.266417 -388.311408  39.307 -2155.465177 -2169.524516 -2182.565408 -2000.725850
68783    gdb_68784            CC12CC1(C)C(C)(O)C2       2.30254    1.430440    1.303840   1.0270   86.32 -0.2323  0.0743  0.3066  1173.0440  0.203176 -388.279824 -388.269735 -388.268791 -388.313592  39.373 -2156.903428 -2171.014223 -2184.055115 -2002.096330
68784    gdb_68785            CC12CC1(O)C(C)(C)C2       2.29811    1.419520    1.321230   1.0367   85.94 -0.2358  0.0725  0.3083  1171.0708  0.203113 -388.275757 -388.265652 -388.264708 -388.309544  39.385 -2154.351349 -2168.452103 -2181.492995 -1999.556173
68785    gdb_68786            CC12CC1(O)C(C)(C)O2       2.24970    1.512630    1.381930   1.9035   78.96 -0.2217  0.0693  0.2910  1112.5845  0.178723 -424.200376 -424.190429 -424.189484 -424.234097  38.185 -1970.715860 -1983.138028 -1994.992301 -1828.994207
68786    gdb_68787            CC12CC1(O)C(C)(O)C2       2.37615    1.442730    1.326400   2.1428   79.16 -0.2174  0.0642  0.2816  1125.1063  0.179854 -424.206521 -424.196801 -424.195857 -424.240005  37.881 -1974.571903 -1987.136515 -1998.991415 -1832.701530
68787    gdb_68788              CC12CC1(O)CC2(C)C       2.26454    1.425880    1.307570   1.0185   85.76 -0.2390  0.0773  0.3163  1168.1556  0.203428 -388.273668 -388.263700 -388.262756 -388.307268  39.227 -2153.040482 -2167.227206 -2180.268098 -1998.127963
68788    gdb_68789              CC12CC1(O)CC2(C)O       2.31717    1.447140    1.317470   1.2072   78.83 -0.2424  0.0699  0.3123  1120.3251  0.179705 -424.203185 -424.193423 -424.192478 -424.236680  38.117 -1972.478533 -1985.016790 -1996.871062 -1830.615063
68789    gdb_68790             CC12CC(C#C)C1(C)N2       2.67419    1.298640    1.128330   1.8207   86.05 -0.2225  0.0509  0.2735  1192.8658  0.168919 -365.949626 -365.940233 -365.939289 -365.983209  36.111 -1938.115512 -1949.997395 -1961.259299 -1803.196685
68790    gdb_68791             CC12CC(C#C)C1(C)O2       2.72118    1.300610    1.118200   1.5018   82.13 -0.2425  0.0467  0.2892  1180.8399  0.155910 -385.837625 -385.828236 -385.827292 -385.871314  35.597 -1880.104815 -1891.100655 -1901.769563 -1751.990068
68791    gdb_68792             CC12CC(C#N)C1(C)N2       2.67821    1.310050    1.135120   3.8870   80.65 -0.2388  0.0313  0.2701  1164.0870  0.158694 -382.058303 -382.049273 -382.048329 -382.091736  33.983 -1857.707137 -1868.927625 -1879.596533 -1729.071557
68792    gdb_68793             CC12CC(C#N)C1(C)O2       2.72589    1.310700    1.122940   2.9261   76.88 -0.2633  0.0264  0.2897  1153.1353  0.145653 -401.945591 -401.936567 -401.935623 -401.979112  33.486 -1799.250281 -1809.585981 -1819.661893 -1677.407486
68793    gdb_68794             CC12CC1(C)C(C2)C#C       2.83134    1.255670    1.061970   0.9961   89.68 -0.2433  0.0520  0.2953  1240.0131  0.180373 -349.907498 -349.897925 -349.896981 -349.941257  36.844 -2060.283984 -2072.942096 -2084.796996 -1919.098225
68794    gdb_68795             CC12CC1(C)C(C2)C#N       2.83031    1.265760    1.067930   4.4670   84.17 -0.2617  0.0323  0.2939  1210.7824  0.170232 -366.016604 -366.007409 -366.006465 -366.050187  34.683 -1980.144810 -1992.150940 -2003.412844 -1845.225983
68795    gdb_68796             CC12CC1(C)C(N2)C#N       2.81470    1.294200    1.074800   5.2660   80.74 -0.2298  0.0190  0.2488  1188.1007  0.158579 -382.048097 -382.038985 -382.038041 -382.081646  34.159 -1851.302780 -1862.471812 -1873.140720 -1722.739991
68796    gdb_68797             CC12CC1(C)C(O2)C#C       2.79239    1.321950    1.092220   1.9468   82.53 -0.2296  0.0242  0.2539  1187.0425  0.155994 -385.824143 -385.814764 -385.813820 -385.857822  35.448 -1871.644739 -1882.646854 -1893.315762 -1743.523716
68797    gdb_68798             CC12CC1(C)C(O2)C#N       2.78671    1.334440    1.099830   4.8227   77.09 -0.2517  0.0031  0.2548  1158.1141  0.145672 -401.930076 -401.921047 -401.920103 -401.963592  33.408 -1789.514478 -1799.847042 -1809.922954 -1667.668546
68798    gdb_68799             CC12CC1(N)C(N2)C#N       2.84904    1.302620    1.080670   6.2194   77.44 -0.2173  0.0219  0.2392  1162.7786  0.147524 -398.091460 -398.082404 -398.081460 -398.124945  34.035 -1729.909281 -1740.224274 -1750.300186 -1607.683706
68799    gdb_68800             CC12CC1(N)C(O2)C#N       2.82042    1.343190    1.106810   5.7811   73.66 -0.2316  0.0057  0.2373  1132.1251  0.134479 -417.973031 -417.963990 -417.963046 -418.006627  33.376 -1667.864956 -1677.300809 -1686.783725 -1552.446598
68800    gdb_68801             CC12CC1(O)C(C2)C#C       2.95589    1.253330    1.069370   0.7712   82.48 -0.2418  0.0483  0.2901  1196.0987  0.156812 -385.831035 -385.821763 -385.820819 -385.864535  35.641 -1875.969531 -1887.038790 -1897.707698 -1747.736184
68801    gdb_68802             CC12CC1(O)C(C2)C#N       2.95448    1.263770    1.076110   3.4723   77.12 -0.2635  0.0284  0.2919  1166.4880  0.146680 -401.939843 -401.930973 -401.930029 -401.973135  33.441 -1795.643359 -1806.075696 -1816.151608 -1673.656864
68802    gdb_68803             CC12CC1(O)C(N2)C#C       2.92299    1.285080    1.078020   1.0449   79.28 -0.2170  0.0348  0.2517  1171.9216  0.145341 -401.863299 -401.854181 -401.853237 -401.896660  34.967 -1747.611310 -1757.888025 -1767.963937 -1625.668114
68803    gdb_68804             CC12CC1(O)C(N2)C#N       2.91876    1.296200    1.085100   4.2253   73.87 -0.2356  0.0148  0.2504  1142.7024  0.135083 -417.970828 -417.962089 -417.961145 -418.003995  32.862 -1666.482554 -1676.107914 -1685.590830 -1550.794995
68804    gdb_68805             CC12CC1(O)C(O2)C#C       2.89578    1.322090    1.101300   2.0849   75.55 -0.2301  0.0194  0.2495  1142.2361  0.132501 -421.745769 -421.736756 -421.735812 -421.779071  34.182 -1686.131116 -1695.585166 -1705.068082 -1570.888460
68805    gdb_68806             CC12CC1(O)C(O2)C#N       2.89070    1.335140    1.109950   4.0029   70.23 -0.2526 -0.0020  0.2506  1112.7987  0.122188 -437.851325 -437.842687 -437.841743 -437.884432  32.096 -1603.764284 -1612.564471 -1621.454391 -1494.776639
68806    gdb_68807               CC12CC1(O)CC2C#C       2.69856    1.300840    1.139390   1.5820   82.36 -0.2439  0.0507  0.2946  1161.6011  0.156718 -385.829529 -385.820263 -385.819319 -385.862990  35.672 -1875.024502 -1886.097526 -1896.766434 -1746.766683
68807    gdb_68808               CC12CC1(O)CC2C#N       2.70378    1.311780    1.145900   5.0175   76.94 -0.2622  0.0312  0.2933  1133.2096  0.146572 -401.937864 -401.928981 -401.928037 -401.971147  33.493 -1794.401519 -1804.825698 -1814.901610 -1672.409376
68808    gdb_68809               NC12CC1(O)CC2C#N       2.70009    1.336350    1.160300   3.9741   73.49 -0.2314  0.0279  0.2593  1104.1377  0.135614 -417.983061 -417.974231 -417.973287 -418.016541  33.076 -1674.158871 -1683.727129 -1693.210045 -1558.667723
68809    gdb_68810             OC12CC1(O)C(C2)C#C       2.91182    1.279510    1.079660   1.8333   74.88 -0.2284  0.0466  0.2751  1142.3012  0.132889 -421.750441 -421.741300 -421.740356 -421.784044  34.598 -1689.062838 -1698.436567 -1707.919483 -1574.009063
68810    gdb_68811             OC12CC1(O)C(C2)C#N       2.90388    1.291610    1.087100   3.2266   69.76 -0.2457  0.0277  0.2734  1113.0849  0.122642 -437.859011 -437.850192 -437.849248 -437.892677  32.432 -1608.587319 -1617.273926 -1626.163846 -1499.950450
68811    gdb_68812             CC12CC(C=O)C1(C)N2       2.78603    1.205980    1.037360   3.7126   80.94 -0.2295 -0.0228  0.2067  1237.7791  0.168874 -403.125614 -403.116222 -403.115278 -403.159824  34.904 -1911.873713 -1923.755596 -1935.017500 -1777.092310
68812    gdb_68813             CC12CC(C=O)C1(C)O2       2.84692    1.206950    1.028580   2.9403   77.28 -0.2468 -0.0275  0.2193  1225.2720  0.155877 -423.013551 -423.004175 -423.003230 -423.047809  34.405 -1853.824111 -1864.827481 -1875.495762 -1725.810392
68813    gdb_68814             CC12CC1(C)C(C2)C=O       2.88897    1.158840    0.988580   3.1890   84.21 -0.2319 -0.0204  0.2115  1287.7978  0.180389 -387.083200 -387.073605 -387.072661 -387.117674  35.722 -2033.862718 -2046.506397 -2058.361297 -1892.869603
68814    gdb_68815             CC12CC1(C)C(O2)C=O       2.84751    1.262780    1.050180   3.1483   76.81 -0.2417 -0.0337  0.2080  1204.7071  0.155882 -423.001657 -422.992230 -422.991285 -423.035974  34.417 -1846.360519 -1857.331886 -1868.000167 -1718.383823
68815    gdb_68816             CC12CC1(C)N(C2)C=O       2.84638    1.257060    1.033190   4.4104   82.04 -0.2285  0.0272  0.2557  1230.6263  0.169474 -403.149541 -403.140201 -403.139257 -403.183565  34.589 -1926.888121 -1938.802635 -1950.064539 -1791.990001
68816    gdb_68817             CC12CC1(O)C(C2)C=O       2.85014    1.309290    1.112030   1.7103   76.42 -0.2372 -0.0237  0.2135  1160.2048  0.156721 -423.007902 -422.998660 -422.997715 -423.041850  34.351 -1850.279312 -1861.366769 -1872.035050 -1722.071066
68817    gdb_68818             CC12CC1(O)C(N2)C=O       2.89124    1.324840    1.101060   2.0225   72.85 -0.2254 -0.0273  0.1981  1143.5188  0.145137 -439.041599 -439.032443 -439.031498 -439.075642  33.810 -1722.820312 -1733.072554 -1743.147838 -1601.049053
68818    gdb_68819             CC12CC1(O)C(O2)C=O       2.66260    1.405280    1.150230   3.2655   70.41 -0.2372 -0.0301  0.2072  1106.3208  0.132456 -458.922441 -458.913489 -458.912545 -458.956016  32.918 -1660.318533 -1669.810234 -1679.293150 -1544.991164
68819    gdb_68820               CC12CC1(O)CC2C=O       2.78193    1.207270    1.038560   1.9703   77.00 -0.2415 -0.0252  0.2164  1208.3704  0.156972 -423.006942 -422.997827 -422.996883 -423.040864  34.202 -1849.676904 -1860.844054 -1871.512962 -1721.452342
68820    gdb_68821               CC12CC1(O)CN2C=O       2.90455    1.266660    1.043360   4.1934   74.74 -0.2306  0.0232  0.2538  1176.1911  0.145866 -439.070562 -439.061532 -439.060587 -439.104284  33.395 -1740.994855 -1751.326163 -1761.401448 -1619.022166
68821    gdb_68822             OC12CC1(O)C(C2)C=O       2.83706    1.329690    1.119900   0.6188   68.87 -0.2267 -0.0275  0.1992  1107.4776  0.132950 -458.927190 -458.918145 -458.917201 -458.961073  33.233 -1663.298573 -1672.731916 -1682.214832 -1548.164477
68822    gdb_68823            CC12CC1(C)C1(CC1)C2       2.62932    1.407050    1.198860   0.3913   90.80 -0.2293  0.0872  0.3165  1191.2053  0.204712 -351.126242 -351.116945 -351.116001 -351.159488  36.786 -2197.205193 -2211.813603 -2224.854495 -2042.326559
68823    gdb_68824            CC12CC1(C)C1(CC1)O2       2.55291    1.502480    1.253580   1.6520   83.62 -0.2190  0.0819  0.3009  1133.0000  0.180181 -387.046385 -387.037240 -387.036295 -387.079573  35.636 -2010.760974 -2023.687032 -2035.541305 -1868.960883
68824    gdb_68825            CC12CC1(C)C1(CO1)C2       2.68382    1.430720    1.214140   1.6332   83.60 -0.2401  0.0867  0.3268  1144.1704  0.180707 -387.052700 -387.043603 -387.042658 -387.085935  35.178 -2014.723694 -2027.679872 -2039.534144 -1872.953095
68825    gdb_68826            CC12CC1(O)C1(CC1)C2       2.70308    1.420200    1.218900   1.0515   83.89 -0.2292  0.0734  0.3026  1144.2091  0.181152 -387.049718 -387.040654 -387.039710 -387.082821  35.595 -2012.852462 -2025.829348 -2037.684248 -1870.999032
68826    gdb_68827            CC12CC1(O)C1(CC1)O2       2.62609    1.512050    1.268210   1.9286   76.83 -0.2218  0.0688  0.2906  1088.3211  0.156646 -422.967770 -422.958930 -422.957985 -423.000691  34.392 -1825.096121 -1836.435836 -1847.104117 -1696.243423
68827    gdb_68828            CC12CC1(O)C1(CN1)C2       2.73776    1.438990    1.231920   2.5238   80.29 -0.2258  0.0619  0.2877  1115.3225  0.170161 -403.092240 -403.083398 -403.082454 -403.125160  34.544 -1890.931228 -1903.158241 -1914.420145 -1755.340338
68828    gdb_68829            CC12CC1(O)C1(CO1)C2       2.76633    1.454190    1.239680   1.2553   76.76 -0.2246  0.0811  0.3058  1093.4366  0.157630 -422.976993 -422.968386 -422.967441 -423.009754  33.547 -1830.883637 -1842.369562 -1853.037842 -1701.930537
68829    gdb_68830              CC12CC1(O)CC21CC1       2.67888    1.421330    1.209510   1.0418   83.42 -0.2330  0.0804  0.3134  1138.8191  0.181112 -387.048879 -387.039843 -387.038899 -387.081912  35.627 -2012.325982 -2025.320438 -2037.175338 -1870.428626
68830    gdb_68831              CC12CC1(O)CC21CN1       2.71195    1.434710    1.215430   1.3034   79.71 -0.2313  0.0713  0.3026  1112.6413  0.169975 -403.091496 -403.082614 -403.081669 -403.124455  34.687 -1890.464361 -1902.666274 -1913.927550 -1754.897944
68831    gdb_68832              CC12CC1(O)CC21CO1       2.73345    1.441580    1.214110   1.4044   76.05 -0.2476  0.0745  0.3221  1095.7935  0.157214 -422.975046 -422.966264 -422.965320 -423.007983  33.934 -1829.661877 -1841.037987 -1851.706895 -1700.819219
68832    gdb_68833            CC12CC3(CC3)C1(C)N2       2.69509    1.419360    1.192330   1.8229   87.52 -0.2124  0.0743  0.2868  1173.0306  0.193285 -367.166848 -367.157676 -367.156732 -367.200004  36.061 -2074.081652 -2087.879320 -2100.327216 -1925.523917
68833    gdb_68834            CC12CC3(CC3)C1(C)O2       2.74738    1.428220    1.186340   1.8113   83.53 -0.2349  0.0855  0.3204  1158.1426  0.180312 -387.055232 -387.046059 -387.045115 -387.088490  35.563 -2016.312546 -2029.221034 -2041.075934 -1874.556381
68834    gdb_68835            CC12CC3(CN3)C1(C)N2       2.72844    1.431520    1.200270   1.4793   83.94 -0.2144  0.0765  0.2909  1147.5228  0.182050 -383.209542 -383.200478 -383.199534 -383.242702  35.179 -1952.268350 -1965.244609 -1977.099509 -1810.090499
68835    gdb_68836            CC12CC3(CN3)C1(C)O2       2.78053    1.439510    1.193050   1.7456   79.97 -0.2326  0.0802  0.3128  1133.3251  0.169082 -403.097038 -403.087987 -403.087043 -403.130281  34.661 -1893.942016 -1906.037880 -1917.299784 -1758.553812
68836    gdb_68837            CC12CC3(CO3)C1(C)N2       2.75516    1.440620    1.205930   1.6298   80.17 -0.2223  0.0728  0.2952  1126.5504  0.169224 -403.092801 -403.083817 -403.082873 -403.125954  34.484 -1891.283261 -1903.421167 -1914.683071 -1755.838580
68837    gdb_68838            CC12CC3(CO3)C1(C)O2       2.80648    1.447930    1.197600   0.6951   76.25 -0.2427  0.0826  0.3253  1112.8989  0.156263 -422.979860 -422.970890 -422.969946 -423.013103  33.953 -1832.682705 -1843.940844 -1854.609752 -1704.032065
68838    gdb_68839            OC12CC1(O)C1(CC1)C2       2.74503    1.432490    1.218850   1.3105   76.43 -0.2256  0.0667  0.2923  1096.0683  0.157754 -422.971540 -422.962865 -422.961921 -423.004237  34.253 -1827.461830 -1838.905084 -1849.573992 -1698.468570
68839    gdb_68840            OC12CC1(O)C1(CN1)C2       2.78939    1.446700    1.232310   1.5869   72.66 -0.2311  0.0535  0.2847  1067.7478  0.146486 -439.013150 -439.004562 -439.003618 -439.045839  33.408 -1704.968308 -1715.576976 -1725.652888 -1582.347402
68840    gdb_68841            OC12CC1(O)C1(CO1)C2       2.81747    1.465380    1.238000   2.4323   69.38 -0.2277  0.0679  0.2956  1046.7878  0.133836 -458.896664 -458.888281 -458.887336 -458.929221  32.487 -1644.143233 -1653.991987 -1663.474276 -1528.177060
68841    gdb_68842              CC12CC1(C)C1CC1C2       2.30938    1.755680    1.351030   0.0175   88.56 -0.2440  0.0896  0.3336  1093.7023  0.206624 -351.157258 -351.148625 -351.147681 -351.189624  35.240 -2216.668012 -2231.693088 -2244.733980 -2061.237171
68842    gdb_68843              CC12CC1(C)C1CC1O2       2.32709    1.847640    1.411240   1.3018   81.32 -0.2150  0.0894  0.3044  1037.1312  0.181932 -387.073804 -387.065308 -387.064364 -387.106132  34.135 -2027.966643 -2041.299955 -2053.154855 -1885.626894
68843    gdb_68844              CC12CC1(C)C1CN1C2       2.35023    1.778340    1.373380   1.6372   84.99 -0.2251  0.0828  0.3078  1065.4042  0.194911 -367.192775 -367.184249 -367.183305 -367.225120  34.308 -2090.351078 -2104.554117 -2117.002013 -1941.284433
68844    gdb_68845              CC12CC1(C)C1OC1C2       2.34587    1.794940    1.373560   1.7086   81.32 -0.2533  0.0862  0.3394  1048.6307  0.182489 -387.083413 -387.074990 -387.074046 -387.115708  33.672 -2033.996377 -2047.375497 -2059.230397 -1891.635921
68845    gdb_68846              CC12CC1(C)N1CC1C2       2.33876    1.822610    1.390230   1.3976   85.10 -0.2137  0.0848  0.2985  1056.8691  0.194844 -367.194501 -367.186040 -367.185096 -367.226695  34.359 -2091.434159 -2105.677986 -2118.125882 -1942.272759
68846    gdb_68847              CC12CC1(O)C1CC1C2       2.39566    1.766960    1.387860   1.2860   81.41 -0.2452  0.0799  0.3251  1040.9273  0.182909 -387.081332 -387.072914 -387.071970 -387.113542  34.142 -2032.690531 -2046.072788 -2057.927688 -1890.276736
68847    gdb_68848              CC12CC1(O)C1CC1O2       2.40996    1.861480    1.447440   2.0174   74.36 -0.2208  0.0748  0.2956   985.5134  0.158283 -422.996807 -422.988572 -422.987628 -423.028918  32.963 -1843.317100 -1855.036458 -1865.705366 -1713.956120
68848    gdb_68849              CC12CC1(O)C1CN1C2       2.43790    1.788300    1.409120   1.3881   77.84 -0.2278  0.0703  0.2981  1013.4994  0.171190 -403.115496 -403.107194 -403.106250 -403.147666  33.209 -1905.524577 -1918.090445 -1929.352349 -1769.463056
68849    gdb_68850              CC12CC1(O)C1NC1C2       2.39993    1.803930    1.406150   1.8474   77.87 -0.2299  0.0790  0.3088  1014.4988  0.171969 -403.124959 -403.116855 -403.115911 -403.156921  32.959 -1911.462695 -1924.152810 -1935.414714 -1775.270652
68850    gdb_68851              CC12CC1(O)C1OC1C2       2.41511    1.814250    1.407970   1.3500   73.89 -0.2407  0.0728  0.3136   996.5887  0.159095 -423.007899 -422.999871 -422.998927 -423.039824  32.275 -1850.277430 -1862.126682 -1872.795590 -1720.799733
68851    gdb_68852              CC12CC1(O)CC1CC21       2.38670    1.772720    1.376850   1.2841   81.47 -0.2424  0.0801  0.3225  1041.7245  0.183000 -387.081609 -387.073240 -387.072296 -387.113745  34.095 -2032.864351 -2046.277356 -2058.132256 -1890.404120
68852    gdb_68853              CC12CC1(O)CC1CN21       2.40460    1.846510    1.415510   1.6706   78.06 -0.2161  0.0753  0.2914  1005.5873  0.171215 -403.117921 -403.109746 -403.108802 -403.149864  33.191 -1907.046287 -1919.691848 -1930.953752 -1770.842321
68853    gdb_68854              CC12CC1(O)CC1NC21       2.41565    1.794870    1.388920   2.4098   78.30 -0.2374  0.0806  0.3180  1018.0319  0.171677 -403.122740 -403.114527 -403.113582 -403.154764  33.240 -1910.070253 -1922.691969 -1933.953245 -1773.917115
68854    gdb_68855              CC12CC1(O)CC1OC21       2.42839    1.810890    1.398050   2.8379   74.27 -0.2494  0.0747  0.3242   997.5590  0.158882 -423.006712 -422.998583 -422.997639 -423.038723  32.486 -1849.532577 -1861.318451 -1871.987359 -1720.108846
68855    gdb_68856              CC12CC1(O)CN1CC21       2.42957    1.794090    1.400420   1.3376   77.90 -0.2229  0.0724  0.2953  1013.7982  0.171288 -403.116056 -403.107794 -403.106850 -403.148171  33.164 -1905.875982 -1918.466950 -1929.728854 -1769.779948
68856    gdb_68857              CC12CC3CC3C1(C)O2       2.39742    1.792410    1.336970   1.6835   81.20 -0.2478  0.0904  0.3382  1060.3956  0.182143 -387.090786 -387.082261 -387.081317 -387.123201  34.015 -2038.623001 -2051.938115 -2063.793015 -1896.337846
68857    gdb_68858              CC12CC3NC3C1(C)N2       2.38409    1.802030    1.359750   0.4913   81.83 -0.2266  0.0834  0.3100  1049.8119  0.183899 -383.243942 -383.235584 -383.234640 -383.276135  33.652 -1973.854660 -1987.273940 -1999.128840 -1831.070007
68858    gdb_68859              CC12CC3NC3C1(C)O2       2.42093    1.816520    1.350320   1.2771   77.92 -0.2417  0.0798  0.3214  1036.1033  0.170864 -403.131710 -403.123336 -403.122392 -403.164029  33.160 -1915.699008 -1928.219695 -1939.481599 -1779.730986
68859    gdb_68860              CC12CC3OC3C1(C)N2       2.39802    1.816050    1.365520   1.6289   77.84 -0.2344  0.0769  0.3113  1030.2047  0.171091 -403.127427 -403.119153 -403.118209 -403.159599  32.909 -1913.011387 -1925.594825 -1936.856729 -1776.951121
68860    gdb_68861              CC12CC3OC3C1(C)O2       2.43489    1.829470    1.355240   0.5931   73.95 -0.2543  0.0764  0.3307  1016.8525  0.158050 -423.014365 -423.006077 -423.005133 -423.046659  32.424 -1854.334903 -1866.021003 -1876.689911 -1725.088757
68861    gdb_68862              CC12CN3CC3C1(C)N2       2.40174    1.802210    1.367680   3.0331   81.71 -0.2208  0.0731  0.2939  1046.0869  0.183470 -383.236528 -383.228163 -383.227219 -383.268728  33.542 -1969.202308 -1982.617196 -1994.472096 -1826.422048
68862    gdb_68863              CC12CN3CC3C1(C)O2       2.44235    1.816760    1.357340   2.6281   77.78 -0.2307  0.0818  0.3125  1032.5193  0.170409 -403.124483 -403.116091 -403.115147 -403.156829  33.073 -1911.164001 -1923.673393 -1934.935297 -1775.212921
68863    gdb_68864              OC12CC1(O)C1CC1C2       2.48738    1.787260    1.425730   2.3033   73.92 -0.2312  0.0632  0.2944   985.4608  0.159471 -423.004477 -422.996487 -422.995543 -423.036247  32.736 -1848.130094 -1860.003192 -1870.672100 -1718.555133
68864    gdb_68865              OC12CC1(O)C1CN1C2       2.52738    1.810720    1.453980   2.4532   70.50 -0.2318  0.0545  0.2863   956.8660  0.147742 -439.037589 -439.029721 -439.028777 -439.069312  31.805 -1720.304001 -1731.364474 -1741.440386 -1597.076921
68865    gdb_68866              OC12CC1(O)C1NC1C2       2.48235    1.832230    1.447420   2.7162   70.52 -0.2243  0.0678  0.2920   958.2696  0.148453 -439.047017 -439.039303 -439.038359 -439.078614  31.532 -1726.220156 -1737.377266 -1747.453178 -1602.914010
68866    gdb_68867              OC12CC1(O)C1OC1C2       2.49524    1.842380    1.447800   1.3293   66.62 -0.2320  0.0572  0.2892   941.2294  0.135527 -458.929385 -458.921723 -458.920779 -458.960985  30.887 -1664.675955 -1674.977143 -1684.460059 -1548.109256
68867    gdb_68868              CC12CC1(C)C1CC2C1       2.30359    1.823200    1.533770   0.1580   88.64 -0.2343  0.0887  0.3230  1040.4510  0.207197 -351.128717 -351.120495 -351.119551 -351.160639  34.193 -2198.758278 -2214.041260 -2227.082152 -2043.048822
68868    gdb_68869              CC12CC1(C)C1CC2O1       2.33462    1.855470    1.555880   1.7625   81.19 -0.2407  0.0841  0.3248  1000.4150  0.182800 -387.054115 -387.045974 -387.045030 -387.086112  32.953 -2015.611619 -2029.167696 -2041.022596 -1873.064164
68869    gdb_68870              CC12CC1(O)C1CC2C1       2.39253    1.831690    1.574340   1.1243   81.50 -0.2357  0.0814  0.3172   988.7898  0.183858 -387.052196 -387.044312 -387.043368 -387.083792  32.897 -2014.407429 -2028.124776 -2039.979676 -1871.608343
68870    gdb_68871              CC12CC1(O)C1CC2O1       2.40406    1.866650    1.583360   2.3772   73.79 -0.2292  0.0591  0.2883   951.9225  0.159262 -422.975050 -422.967241 -422.966297 -423.006712  31.715 -1829.664387 -1841.651064 -1852.319972 -1700.021655
68871    gdb_68872              CC12NC1(C)C1CC2O1       2.36035    1.886720    1.539610   2.1382   77.39 -0.2425  0.0772  0.3196   984.1385  0.171533 -403.101430 -403.093380 -403.092436 -403.133500  32.073 -1896.698036 -1909.422036 -1920.683940 -1760.573763
68872    gdb_68873              CC12OC1(C)C1CC2C1       2.36965    1.874310    1.517990   1.8045   81.24 -0.2389  0.0903  0.3291  1007.1767  0.182902 -387.063032 -387.055002 -387.054057 -387.094850  32.856 -2021.207117 -2034.832847 -2046.687119 -1878.547338
68873    gdb_68874              CC12OC1(C)C1CC2O1       2.41007    1.899550    1.531530   3.2134   74.00 -0.2354  0.0753  0.3108   970.4053  0.158415 -422.977109 -422.969181 -422.968237 -423.008971  31.584 -1830.956428 -1842.868431 -1853.537339 -1701.439198
68874    gdb_68875              OC12CC1(O)C1CC2C1       2.51560    1.838570    1.639290   2.2948   73.84 -0.2286  0.0617  0.2902   931.1255  0.160258 -422.974387 -422.966866 -422.965922 -423.005591  31.617 -1829.248348 -1841.415748 -1852.084656 -1699.318217
68875    gdb_68876              OC12CC1(O)C1CC2O1       2.54315    1.869450    1.660680   2.2849   66.52 -0.2374  0.0545  0.2918   892.5689  0.135855 -458.896874 -458.889462 -458.888518 -458.928094  30.371 -1644.275010 -1654.733075 -1664.215991 -1527.469858
68876    gdb_68877              CC12CC1(C)C1CCC21       2.24531    1.740720    1.350510   0.2051   89.39 -0.2362  0.0862  0.3225  1105.6091  0.206140 -351.129752 -351.120951 -351.120007 -351.162565  35.123 -2199.407750 -2214.327404 -2227.368296 -2044.257405
68877    gdb_68878              CC12CC1(C)C1OCC21       2.29837    1.785400    1.389260   1.6476   82.26 -0.2392  0.0819  0.3211  1052.8425  0.182390 -387.052966 -387.044453 -387.043509 -387.085517  33.376 -2014.890611 -2028.213254 -2040.068155 -1872.690796
68878    gdb_68879              CC12CC1(O)C1CCC21       2.31099    1.764760    1.381830   1.0719   82.23 -0.2407  0.0789  0.3196  1052.7862  0.182534 -387.053850 -387.045296 -387.044352 -387.086462  33.947 -2015.445329 -2028.742245 -2040.597145 -1873.283792
68879    gdb_68880              CC12CC1(O)C1CCN21       2.30488    1.847870    1.391360   1.2001   78.86 -0.2037  0.0734  0.2771  1025.5887  0.170759 -403.084112 -403.075678 -403.074734 -403.116671  33.203 -1885.830835 -1898.313871 -1909.575775 -1750.013414
68880    gdb_68881              CC12CC1(O)C1COC21       2.36644    1.809680    1.418520   2.6172   75.09 -0.2394  0.0721  0.3115  1001.1651  0.158806 -422.976123 -422.967877 -422.966933 -423.008440  32.186 -1830.337704 -1842.050159 -1852.719067 -1701.105990
68881    gdb_68882              CC12CC1(O)C1OCC21       2.34511    1.827360    1.407130   1.7816   74.91 -0.2295  0.0674  0.2969  1003.2259  0.159178 -422.977241 -422.969157 -422.968213 -423.009458  31.811 -1831.039259 -1842.853371 -1853.522279 -1701.744795
68882    gdb_68883              CC12NC1(C)C1OCC21       2.34131    1.791360    1.374440   1.3971   78.58 -0.2432  0.0733  0.3165  1037.0226  0.170851 -403.098132 -403.089700 -403.088756 -403.130707  32.652 -1894.628511 -1907.112803 -1918.374707 -1758.821131
68883    gdb_68884              CC12OC1(C)C1CCC21       2.34059    1.752310    1.329720   1.8377   81.80 -0.2359  0.0838  0.3197  1074.6967  0.181749 -387.059444 -387.050799 -387.049855 -387.092204  33.865 -2018.955614 -2032.195427 -2044.050327 -1876.886949
68884    gdb_68885              CC12OC1(C)C1OCC21       2.39821    1.789260    1.361470   1.4681   74.68 -0.2418  0.0752  0.3170  1024.6969  0.157994 -422.980175 -422.971841 -422.970897 -423.012645  32.105 -1832.880370 -1844.537605 -1855.206513 -1703.744666
68885    gdb_68886              OC12CC1(O)C1CCC21       2.35297    1.807100    1.404170   2.2020   75.21 -0.2366  0.0760  0.3126  1003.0927  0.158972 -422.975238 -422.966986 -422.966041 -423.007510  32.744 -1829.782359 -1841.491049 -1852.159329 -1700.522407
68886    gdb_68887              OC12CC1(O)C1OCC21       2.38989    1.869360    1.427680   2.6328   67.80 -0.2311  0.0662  0.2973   954.1229  0.135605 -458.898440 -458.890669 -458.889725 -458.930318  30.596 -1645.257689 -1655.490479 -1664.973395 -1528.865438
68887    gdb_68888               CC12CC1(C)C=CCC2       2.31190    1.718990    1.199610   0.3297   91.06 -0.2182  0.0252  0.2435  1149.8774  0.206613 -351.171228 -351.162323 -351.161379 -351.203872  35.963 -2225.434313 -2240.288706 -2253.329598 -2070.177919
68888    gdb_68889               CC12CC1(C)C=CCO2       2.33892    1.819820    1.249970   0.9431   84.18 -0.2145  0.0175  0.2320  1088.9579  0.181975 -387.087255 -387.078483 -387.077539 -387.119885  34.768 -2036.407267 -2049.567386 -2061.422286 -1894.257026
68889    gdb_68890               CC12CC1(C)N=COC2       2.38080    1.827870    1.258550   2.0265   79.65 -0.2281  0.0201  0.2482  1061.6087  0.171107 -403.157639 -403.149018 -403.148074 -403.190285  33.445 -1931.969689 -1944.335381 -1955.597286 -1796.206862
68890    gdb_68891               CC12CC1(O)C=CCC2       2.39496    1.729710    1.223540   1.2444   83.73 -0.2218  0.0211  0.2428  1096.1651  0.182711 -387.096867 -387.088207 -387.087263 -387.129255  34.937 -2042.438884 -2055.669283 -2067.524183 -1900.136785
68891    gdb_68892               CC12CC1(O)C=CCO2       2.41679    1.833630    1.274550   2.1002   76.92 -0.2169  0.0128  0.2297  1036.0461  0.158142 -423.011410 -423.002926 -423.001982 -423.043723  33.682 -1852.480614 -1864.043722 -1874.712630 -1723.246391
68892    gdb_68893               CC12CC1(O)CCC=C2       2.28023    1.758480    1.276290   1.2872   84.08 -0.2278  0.0235  0.2514  1085.6687  0.182773 -387.094127 -387.085406 -387.084462 -387.126785  34.823 -2040.719509 -2053.911631 -2065.766531 -1898.586838
68893    gdb_68894               CC12CC1(O)COC=N2       2.45900    1.839240    1.282020   2.4729   72.65 -0.2311  0.0158  0.2470  1010.7473  0.147447 -439.081475 -439.073152 -439.072207 -439.113806  32.295 -1747.842861 -1758.617818 -1768.693102 -1624.997306
68894    gdb_68895               CC12CCC=CC1(C)N2       2.34818    1.759610    1.203890   1.4817   87.58 -0.2190  0.0200  0.2389  1126.6731  0.195016 -367.216332 -367.207527 -367.206582 -367.248932  35.276 -2105.133308 -2119.161271 -2131.608540 -1956.226677
68895    gdb_68896               CC12CCC=CC1(C)O2       2.38123    1.787910    1.204740   1.6559   83.66 -0.2340  0.0075  0.2415  1108.6885  0.182016 -387.105147 -387.096297 -387.095353 -387.137965  34.766 -2047.634658 -2060.745831 -2072.600731 -1905.602388
68896    gdb_68897               OC12CC1(O)C=CCC2       2.48643    1.746960    1.254840   2.1106   76.14 -0.2249  0.0152  0.2401  1039.9481  0.159391 -423.022542 -423.014391 -423.013447 -423.054413  33.364 -1859.466044 -1871.238113 -1881.907021 -1729.954462
68897    gdb_68898             CC12CC(=O)CC1(C)N2       2.66006    1.456280    1.106110   4.2325   79.18 -0.2357 -0.0098  0.2259  1155.8147  0.169949 -403.172720 -403.163835 -403.162891 -403.205896  34.387 -1941.433152 -1953.633182 -1964.895086 -1806.002905
68898    gdb_68899             CC12CC(=O)CC1(C)O2       2.70056    1.471450    1.103470   3.4022   75.30 -0.2430 -0.0167  0.2263  1139.8260  0.156895 -423.060749 -423.051841 -423.050897 -423.094101  33.891 -1883.441281 -1894.738325 -1905.407233 -1754.859039
68899    gdb_68900             CC12CC1(C)CC(=O)C2       2.60135    1.436410    1.108720   2.9613   82.49 -0.2369 -0.0141  0.2228  1175.3479  0.181480 -387.126606 -387.117649 -387.116705 -387.159744  35.054 -2061.100374 -2074.144403 -2085.999303 -1919.268907
68900    gdb_68901             CC12CC1(C)NC(=O)C2       2.64319    1.467870    1.140980   3.8677   79.46 -0.2326  0.0302  0.2628  1141.6267  0.170924 -403.196454 -403.187679 -403.186735 -403.229302  34.365 -1956.326451 -1968.595507 -1979.857411 -1820.690381
68901    gdb_68902             CC12CC1(C)NC(=O)N2       2.68311    1.522680    1.176710   4.1259   75.65 -0.2301  0.0543  0.2844  1102.7123  0.159632 -419.254913 -419.246231 -419.245287 -419.287509  34.045 -1844.405828 -1855.844062 -1866.512970 -1714.989000
68902    gdb_68903             CC12CC1(C)OC(=N)C2       2.62391    1.516260    1.164760   3.2324   80.51 -0.2416  0.0285  0.2701  1132.6833  0.170425 -403.171423 -403.162660 -403.161716 -403.204381  34.115 -1940.619273 -1952.895859 -1964.157763 -1805.052229
68903    gdb_68904             CC12CC1(C)OC(=N)O2       2.61825    1.617480    1.223130   4.4724   73.45 -0.2409  0.0563  0.2972  1071.2555  0.146364 -439.102106 -439.093638 -439.092694 -439.134788  32.570 -1760.788999 -1771.472967 -1781.548879 -1638.163700
68904    gdb_68905             CC12CC1(C)OC(=O)C2       2.62892    1.513660    1.167880   4.3834   75.36 -0.2625  0.0130  0.2755  1112.1262  0.158297 -423.074109 -423.065533 -423.064589 -423.106874  33.138 -1891.824801 -1903.330178 -1913.999086 -1762.874211
68905    gdb_68906             CC12CC1(C)OC(=O)N2       2.66187    1.566080    1.201120   4.9949   71.98 -0.2469  0.0504  0.2972  1076.6115  0.147012 -439.133813 -439.125309 -439.124365 -439.166411  32.785 -1780.685427 -1791.346805 -1801.422717 -1658.007417
68906    gdb_68907             CC12CC1(C)OC(=O)O2       2.62531    1.619720    1.227360   5.2993   68.31 -0.2725  0.0415  0.3140  1050.1975  0.134499 -459.010897 -459.002645 -459.001700 -459.043398  31.362 -1715.825469 -1725.756427 -1735.238715 -1599.824155
68907    gdb_68908             CC12CC1(O)CC(=N)O2       2.72105    1.521500    1.183070   3.0728   73.38 -0.2440  0.0246  0.2687  1080.5923  0.146657 -439.093780 -439.085281 -439.084336 -439.126518  32.995 -1755.564359 -1766.228875 -1776.304159 -1632.974201
68908    gdb_68909             CC12CC1(O)CC(=O)C2       2.71367    1.437920    1.127420   2.5425   75.29 -0.2391 -0.0177  0.2214  1122.0556  0.157814 -423.050507 -423.041820 -423.040876 -423.083407  33.914 -1877.014333 -1888.450057 -1899.118965 -1748.148458
68909    gdb_68910             CC12CC1(O)CC(=O)N2       2.75225    1.470450    1.159630   3.6430   72.42 -0.2374  0.0267  0.2641  1089.2909  0.147137 -439.119656 -439.111129 -439.110185 -439.152301  33.281 -1771.801782 -1782.448727 -1792.524639 -1649.153265
68910    gdb_68911             CC12CC1(O)CC(=O)O2       2.72682    1.518680    1.186660   4.3835   68.34 -0.2589  0.0090  0.2679  1060.0971  0.134504 -458.996277 -458.987970 -458.987026 -459.028811  32.022 -1706.651288 -1716.547732 -1726.030648 -1590.670682
68911    gdb_68912             OC12CC1(O)CC(=O)C2       2.83981    1.441740    1.152530   3.2762   67.70 -0.2391 -0.0226  0.2164  1066.3804  0.134254 -458.972768 -458.964491 -458.963547 -459.005240  32.563 -1691.899178 -1701.814448 -1711.297364 -1575.879667
68912    gdb_68913               CC12CC1(C)CC=CC2       2.28057    1.741360    1.192220   0.2308   90.65 -0.2331  0.0321  0.2652  1149.6774  0.206279 -351.171536 -351.162583 -351.161639 -351.204312  35.958 -2225.627586 -2240.451859 -2253.492751 -2070.454023
68913    gdb_68914               CC12CC1(C)OC=NC2       2.33683    1.853040    1.263880   2.2586   79.17 -0.2377  0.0303  0.2680  1061.1033  0.171066 -403.157753 -403.149178 -403.148234 -403.190396  33.395 -1932.041225 -1944.435783 -1955.697687 -1796.276515
68914    gdb_68915               CC12CC1(O)CC=CC2       2.36340    1.753130    1.216790   1.1036   83.54 -0.2374  0.0281  0.2655  1095.8644  0.182552 -387.098370 -387.089688 -387.088744 -387.130864  34.860 -2043.382030 -2056.598624 -2068.453524 -1901.146447
68915    gdb_68916               CC12CC1(O)CN=CO2       2.42206    1.865680    1.289780   2.1010   72.15 -0.2376  0.0254  0.2631  1008.6151  0.147238 -439.082284 -439.073948 -439.073003 -439.114701  32.330 -1748.350516 -1759.117315 -1769.192600 -1625.558927
68916    gdb_68917               CC12CC=CCC1(C)O2       2.34775    1.794130    1.189050   1.7491   83.29 -0.2391  0.0311  0.2702  1114.6603  0.181728 -387.106497 -387.097578 -387.096634 -387.139527  34.767 -2048.481795 -2061.549670 -2073.404570 -1906.582558
68917    gdb_68918               OC12CC1(O)CC=CC2       2.44625    1.772380    1.247260   2.2507   75.92 -0.2298  0.0243  0.2541  1040.0895  0.159260 -423.024267 -423.016055 -423.015111 -423.056303  33.327 -1860.548497 -1872.282288 -1882.951196 -1731.140454
68918    gdb_68919                CC12CC1(C)CCCC2       2.17096    1.653080    1.169520   0.1579   92.23 -0.2474  0.0832  0.3305  1207.9956  0.230503 -352.374083 -352.364880 -352.363936 -352.407109  37.288 -2352.385031 -2368.829532 -2383.056416 -2183.997384
68919    gdb_68920                CC12CC1(C)COCC2       2.24307    1.699810    1.201590   1.3330   85.33 -0.2414  0.0847  0.3261  1149.2107  0.206576 -388.293827 -388.284835 -388.283890 -388.326789  35.666 -2165.690436 -2180.489609 -2193.529873 -2010.377566
68920    gdb_68921                CC12CC1(C)OCCC2       2.19501    1.747550    1.221540   1.1775   85.21 -0.2191  0.0822  0.3012  1144.3592  0.206115 -388.292292 -388.283248 -388.282304 -388.325267  36.056 -2164.727210 -2179.493752 -2192.534644 -2009.422497
68921    gdb_68922                CC12CC1(C)OCCO2       2.20627    1.860270    1.283350   0.4405   78.61 -0.2241  0.0791  0.3032  1078.9832  0.181523 -424.211850 -424.202965 -424.202021 -424.244724  34.834 -1977.915898 -1991.004481 -2002.859381 -1835.662745
68922    gdb_68923                CC12CC1(C)OCOC2       2.26086    1.788360    1.259720   1.6346   77.87 -0.2329  0.0809  0.3137  1087.9264  0.182474 -424.215011 -424.206284 -424.205340 -424.247764  34.229 -1979.899454 -1993.087183 -2004.942083 -1837.570373
68923    gdb_68924                CC12CC1(O)CCCC2       2.24548    1.665500    1.193420   1.2596   85.12 -0.2429  0.0820  0.3249  1153.5234  0.206684 -388.301568 -388.292596 -388.291652 -388.334387  36.241 -2170.547983 -2185.359706 -2198.400598 -2015.145380
68924    gdb_68925                CC12CC1(O)CCCO2       2.26520    1.769780    1.254970   1.9066   78.52 -0.2351  0.0775  0.3126  1086.8090  0.182205 -424.221717 -424.212916 -424.211972 -424.254427  34.994 -1984.107529 -1997.248823 -2009.103723 -1841.751465
68925    gdb_68926                CC12CC1(O)CCOC2       2.31892    1.699720    1.226930   2.0287   78.23 -0.2440  0.0767  0.3207  1097.1825  0.182765 -424.217755 -424.209030 -424.208085 -424.250419  34.615 -1981.621339 -1994.810323 -2006.664595 -1839.236409
68926    gdb_68927                CC12CC1(O)COCC2       2.31958    1.709130    1.225830   0.6482   78.15 -0.2361  0.0740  0.3100  1096.1333  0.182888 -424.219124 -424.210411 -424.209467 -424.251784  34.572 -1982.480399 -1995.676913 -2007.531813 -1840.092959
68927    gdb_68928                CC12CC1(O)COCO2       2.33680    1.818730    1.287020   1.6810   71.15 -0.2439  0.0679  0.3118  1031.4349  0.158640 -460.145001 -460.136511 -460.135567 -460.177503  33.165 -1799.634316 -1811.193032 -1821.861940 -1670.262668
68928    gdb_68929                CC12CCCCC1(C)O2       2.25507    1.706580    1.166430   1.6721   85.05 -0.2498  0.0847  0.3345  1168.9689  0.205975 -388.312750 -388.303581 -388.302637 -388.345972  36.129 -2177.564789 -2192.252892 -2205.293784 -2022.415071
68929    gdb_68930                CC12CCOCC1(C)N2       2.28573    1.722150    1.199420   2.1254   82.00 -0.2323  0.0742  0.3065  1129.6936  0.195150 -404.339727 -404.330875 -404.329931 -404.372518  34.990 -2045.888928 -2059.886771 -2072.334667 -1896.846128
68930    gdb_68931                CC12CCOCC1(C)O2       2.32398    1.744510    1.196770   1.3852   78.14 -0.2457  0.0874  0.3332  1112.7579  0.181963 -424.228856 -424.219934 -424.218990 -424.261863  34.575 -1988.587316 -2001.652681 -2013.507581 -1846.417622
68931    gdb_68932                OC12CC1(O)CCCC2       2.32218    1.682620    1.223660   2.3566   77.54 -0.2280  0.0658  0.2938  1096.7515  0.183286 -424.228068 -424.219569 -424.218625 -424.260426  34.735 -1988.092839 -2001.423640 -2013.278540 -1845.515892
68932    gdb_68933                OC12CC1(O)COCC2       2.40768    1.726410    1.259480   2.5682   70.67 -0.2345  0.0599  0.2944  1038.6099  0.159398 -460.144867 -460.136589 -460.135645 -460.177125  33.125 -1799.550230 -1811.241978 -1821.910886 -1670.025470
68933    gdb_68934            CC12CC(=O)C1(N2)C=O       2.13683    1.700220    1.154110   4.9490   72.09 -0.2446 -0.0429  0.2017  1079.9243  0.122177 -437.873723 -437.865190 -437.864245 -437.907100  31.097 -1617.819231 -1626.685306 -1635.574598 -1509.001013
68934    gdb_68935            CC12CC(=O)C1(O2)C=O       2.12728    1.732320    1.140340   4.8553   68.48 -0.2516 -0.0544  0.1972  1070.3441  0.108895 -457.749821 -457.741288 -457.740344 -457.783239  30.706 -1552.340549 -1560.318071 -1568.614995 -1450.285623
68935    gdb_68936            CC12CC1(C=O)C(=N)O2       2.26187    1.686630    1.177830   2.5026   72.73 -0.2601 -0.0410  0.2190  1060.1047  0.122351 -437.876778 -437.868348 -437.867404 -437.909878  31.025 -1619.736271 -1628.666979 -1637.556899 -1510.744233
68936    gdb_68937            CC12CC1(C=O)C(=O)C2       2.19329    1.684870    1.160640   3.2095   75.59 -0.2450 -0.0406  0.2044  1081.5308  0.133898 -421.838703 -421.830103 -421.829159 -421.871925  31.819 -1744.448037 -1754.161249 -1763.644165 -1629.155181
68937    gdb_68938            CC12CC1(C=O)C(=O)N2       2.30658    1.652890    1.163750   3.4856   71.36 -0.2547 -0.0420  0.2127  1060.9619  0.122772 -437.896961 -437.888526 -437.887582 -437.929979  31.097 -1632.401285 -1641.328856 -1650.218776 -1523.357791
68938    gdb_68939            CC12CC1(C=O)C(=O)O2       2.28906    1.675630    1.180960   2.6308   67.35 -0.2688 -0.0503  0.2184  1040.4667  0.110302 -457.779011 -457.770725 -457.769781 -457.812069  30.003 -1570.657537 -1578.790054 -1587.086978 -1468.376708
68939    gdb_68940            OC12CC1(C=O)C(=O)C2       2.34975    1.700090    1.210870   2.8032   69.64 -0.2464 -0.0424  0.2040  1012.8337  0.110315 -457.761452 -457.753143 -457.752199 -457.795003  30.471 -1559.639107 -1567.757190 -1576.054114 -1457.667639
68940    gdb_68941             CC12CC1(C=O)C1CC21       2.55333    1.604460    1.343380   2.9961   80.69 -0.2414 -0.0232  0.2181  1037.9469  0.158592 -385.866519 -385.858270 -385.857326 -385.899008  32.017 -1898.236060 -1909.947261 -1920.616169 -1769.368302
68941    gdb_68942             CC12CC1(C=O)C1CN21       2.64524    1.592830    1.343530   1.9312   77.78 -0.2364 -0.0271  0.2093  1018.3526  0.146777 -401.903240 -401.895118 -401.894173 -401.935671  31.227 -1772.674647 -1783.576361 -1793.651645 -1650.147867
68942    gdb_68943             CC12CC1(C=O)C1NC21       2.58885    1.614690    1.358480   3.8737   77.32 -0.2356 -0.0227  0.2129  1014.3829  0.147140 -401.903120 -401.894985 -401.894041 -401.935571  31.242 -1772.599346 -1783.492902 -1793.568814 -1650.085116
68943    gdb_68944             CC12CC1(C=O)C1OC21       2.61526    1.614810    1.357180   2.8278   72.89 -0.2487 -0.0308  0.2178   997.4857  0.134284 -421.783776 -421.775709 -421.774765 -421.816223  30.580 -1709.980850 -1720.028524 -1729.511440 -1594.201675
68944    gdb_68945             CC12CC1(C=O)N1CC21       2.47490    1.687480    1.359280   2.7588   77.05 -0.2424 -0.0324  0.2100  1012.2433  0.146545 -401.900080 -401.891888 -401.890944 -401.932610  31.306 -1770.691719 -1781.549507 -1791.625419 -1648.227062
68945    gdb_68946             CC12NC1(C=O)C1CC21       2.32604    1.685160    1.320900   3.3366   76.92 -0.2468 -0.0267  0.2201  1036.3979  0.147104 -401.906544 -401.898380 -401.897435 -401.939161  31.267 -1774.747937 -1785.623295 -1795.698580 -1652.337874
68946    gdb_68947             CC12NC1(C=O)C1NC21       2.37581    1.679020    1.317600   4.1569   73.72 -0.2420 -0.0267  0.2153  1020.3243  0.135528 -417.940762 -417.932718 -417.931774 -417.973288  30.526 -1647.615868 -1657.677348 -1667.160264 -1531.526076
68947    gdb_68948             CC12NC1(C=O)C1OC21       2.38168    1.688810    1.322740   3.8475   69.41 -0.2530 -0.0350  0.2180  1002.8679  0.122617 -437.820469 -437.812472 -437.811528 -437.853038  29.903 -1584.401867 -1593.604286 -1602.494206 -1475.076621
68948    gdb_68949             CC12OC1(C=O)C1CC21       2.64538    1.626170    1.312590   3.9079   73.43 -0.2540 -0.0396  0.2144  1013.8801  0.133975 -421.783149 -421.775069 -421.774125 -421.815665  30.680 -1709.587402 -1719.626919 -1729.109835 -1593.851525
68949    gdb_68950             CC12OC1(C=O)C1NC21       2.67664    1.633420    1.322530   4.1590   70.01 -0.2487 -0.0393  0.2094   992.4171  0.122421 -437.817405 -437.809425 -437.808481 -437.849908  29.937 -1582.479179 -1591.692266 -1600.582186 -1473.112518
68950    gdb_68951             CC12OC1(C=O)C1OC21       2.70163    1.631600    1.319200   2.5515   65.80 -0.2609 -0.0485  0.2124   976.5753  0.109485 -457.695931 -457.688002 -457.687058 -457.728456  29.319 -1518.524089 -1526.880627 -1535.177551 -1415.908798
68951    gdb_68952             OC12CC1(C=O)C1CC21       2.56338    1.623150    1.324350   4.1589   74.75 -0.2358 -0.0211  0.2147  1006.7171  0.135248 -421.789945 -421.782115 -421.781170 -421.822098  30.579 -1713.851953 -1724.048347 -1733.530636 -1597.888290
68952    gdb_68953             OC12CC1(C=O)C1NC21       2.61889    1.634540    1.350150   4.6974   71.15 -0.2364 -0.0215  0.2149   979.0418  0.123872 -437.827260 -437.819569 -437.818625 -437.859375  29.685 -1588.663280 -1598.057718 -1606.947638 -1479.053146
68953    gdb_68954             OC12CC1(C=O)C1OC21       2.63604    1.636400    1.345940   3.2204   66.72 -0.2464 -0.0301  0.2163   963.5682  0.110869 -457.706403 -457.698747 -457.697802 -457.738564  29.118 -1525.095364 -1533.623211 -1541.919507 -1422.251659
68954    gdb_68955             OC12CC1(C=O)N1CC21       2.52070    1.699940    1.345850   2.4403   71.14 -0.2334 -0.0307  0.2026   977.4868  0.122883 -437.822488 -437.814543 -437.813598 -437.854863  30.153 -1585.668807 -1594.903857 -1603.793150 -1476.221825
68955    gdb_68956              CC12CC1(C=O)C=CC2       2.66896    1.609030    1.217160   2.7954   81.76 -0.2362 -0.0232  0.2130  1067.4095  0.158764 -385.909489 -385.901202 -385.900258 -385.941819  32.394 -1925.200122 -1936.887477 -1947.556385 -1796.232590
68956    gdb_68957              CC12CC1(C=O)N=CN2       2.67698    1.701790    1.266820   4.0876   74.23 -0.2301 -0.0226  0.2075  1005.4762  0.135692 -418.022647 -418.014489 -418.013545 -418.054893  31.271 -1698.999443 -1708.989386 -1718.472302 -1582.733948
68957    gdb_68958              CC12CC1(C=O)N=CO2       2.73564    1.701600    1.277690   2.2507   69.57 -0.2505 -0.0330  0.2174   985.2914  0.123380 -437.900673 -437.892790 -437.891846 -437.932844  29.771 -1634.730598 -1644.004554 -1652.894474 -1525.155604
68958    gdb_68959              CC12CC=CC1(N2)C=O       2.42467    1.635700    1.196510   3.4292   77.96 -0.2403 -0.0268  0.2136  1076.3108  0.147264 -401.951442 -401.943206 -401.942262 -401.984018  31.643 -1802.921836 -1813.752014 -1823.827926 -1680.486045
68959    gdb_68960              CC12CC=CC1(O2)C=O       2.46813    1.653980    1.191100   3.0601   74.36 -0.2551 -0.0400  0.2151  1061.5363  0.134090 -421.832578 -421.824354 -421.823410 -421.865217  31.156 -1740.604544 -1750.553700 -1760.036616 -1624.945851
68960    gdb_68961              OC12CC1(C=O)C=CC2       2.82029    1.672550    1.291090   2.8286   74.79 -0.2349 -0.0306  0.2044   992.7423  0.135433 -421.836349 -421.828676 -421.827732 -421.867987  30.677 -1742.970881 -1753.265794 -1762.748710 -1626.684051
68961    gdb_68962              CC12CC1(C=CC2)C#C       2.53598    1.610970    1.216350   0.9647   87.74 -0.2224  0.0142  0.2366  1088.3477  0.158351 -348.727815 -348.719328 -348.718383 -348.760261  33.804 -1947.873905 -1959.436386 -1970.104666 -1819.235187
68962    gdb_68963              CC12CC1(C=CC2)C#N       2.53619    1.628780    1.225590   4.4602   81.83 -0.2478 -0.0033  0.2445  1060.9075  0.148289 -364.836068 -364.827986 -364.827042 -364.868314  31.546 -1867.199465 -1878.126907 -1888.202819 -1744.812620
68963    gdb_68964              CC12CC1(N=CN2)C#C       2.60739    1.667250    1.258320   3.4316   79.88 -0.2290  0.0185  0.2475  1030.7748  0.135165 -380.836542 -380.828168 -380.827224 -380.868970  32.641 -1718.892733 -1728.747762 -1738.230678 -1602.997468
68964    gdb_68965              CC12CC1(N=CN2)C#N       2.60563    1.686340    1.267010   6.1164   74.16 -0.2474  0.0005  0.2479  1004.3072  0.124998 -396.943853 -396.935860 -396.934916 -396.976092  30.466 -1637.627180 -1646.832110 -1655.722030 -1527.990690
68965    gdb_68966              CC12CC1(N=CO2)C#C       2.67269    1.663420    1.268390   2.0138   75.27 -0.2415  0.0081  0.2496  1010.8940  0.122996 -400.715783 -400.707727 -400.706783 -400.748040  31.096 -1655.386312 -1664.552336 -1673.442256 -1546.121308
68966    gdb_68967              CC12CC1(N=CO2)C#N       2.67201    1.681050    1.276730   4.5451   69.80 -0.2717 -0.0114  0.2603   984.7791  0.112756 -416.821448 -416.813772 -416.812828 -416.853516  28.941 -1573.087879 -1581.603177 -1589.900101 -1470.081650
68967    gdb_68968              CC12CC=CC1(N2)C#C       2.57838    1.628970    1.207420   1.9090   83.97 -0.2276 -0.0017  0.2259  1072.5801  0.146833 -364.769785 -364.761413 -364.760469 -364.802216  32.994 -1825.606286 -1836.351750 -1846.427662 -1703.335530
68968    gdb_68969              CC12CC=CC1(N2)C#N       2.57916    1.645980    1.215590   5.2158   78.15 -0.2512 -0.0202  0.2310  1045.7651  0.136643 -380.876516 -380.868526 -380.867582 -380.908753  30.832 -1743.976778 -1754.072770 -1763.555686 -1627.961659
68969    gdb_68970              CC12CC=CC1(O2)C#C       2.63984    1.646860    1.202490   1.9062   80.26 -0.2438 -0.0098  0.2340  1056.9900  0.133859 -384.652632 -384.644338 -384.643394 -384.685008  32.408 -1764.362663 -1774.268520 -1783.751436 -1648.794958
68970    gdb_68971              CC12CC=CC1(O2)C#N       2.63933    1.665110    1.211850   4.5177   74.51 -0.2679 -0.0298  0.2381  1029.8766  0.123577 -400.757446 -400.749513 -400.748569 -400.789651  30.301 -1681.530220 -1690.773427 -1699.663347 -1572.232585
68971    gdb_68972              OC12CC1(C=CC2)C#C       2.58704    1.633690    1.240340   1.2393   80.65 -0.2225  0.0089  0.2314  1039.7320  0.134477 -384.650880 -384.642591 -384.641647 -384.683274  32.736 -1763.263267 -1773.172262 -1782.655178 -1647.706857
68972    gdb_68973              OC12CC1(C=CC2)C#N       2.61534    1.643110    1.246320   3.9512   74.97 -0.2450 -0.0083  0.2367  1013.3575  0.124180 -400.757008 -400.749016 -400.748072 -400.789403  30.613 -1681.255371 -1690.461555 -1699.351475 -1572.076962
68973    gdb_68974               CC12CC1(CC#C)CC2       3.24010    1.067800    0.944580   0.8749   89.14 -0.2415  0.0551  0.2966  1335.8911  0.180841 -349.902065 -349.892643 -349.891699 -349.936331  36.038 -2056.874728 -2069.627593 -2081.482494 -1916.007115
68974    gdb_68975               CC12CC1(CC#C)CO2       3.51139    1.043480    0.944660   1.3814   81.65 -0.2298  0.0479  0.2778  1301.7677  0.156706 -385.818812 -385.809621 -385.808677 -385.853043  34.559 -1868.299488 -1879.419575 -1890.088483 -1740.524851
68975    gdb_68976               CC12CC1(CC#C)OC2       2.76796    1.319330    1.064860   1.4635   80.60 -0.2305  0.0472  0.2777  1184.2170  0.156779 -385.819306 -385.810173 -385.809229 -385.853143  34.521 -1868.609478 -1879.765960 -1890.434868 -1740.587602
68976    gdb_68977               CC12CC1(CC#N)CC2       3.23504    1.069900    0.945840   4.3027   84.04 -0.2598  0.0354  0.2952  1307.5776  0.170711 -366.011146 -366.002127 -366.001183 -366.045179  33.887 -1976.719866 -1988.836437 -2000.098341 -1842.083417
68977    gdb_68978               CC12CC1(CC#N)CO2       3.50880    1.043500    0.944790   3.4765   76.71 -0.2449  0.0275  0.2724  1274.4325  0.146507 -401.926925 -401.918125 -401.917181 -401.960902  32.439 -1787.537198 -1798.013460 -1808.089372 -1665.980547
68978    gdb_68979               CC12CC1(CC#N)OC2       2.77011    1.336620    1.076430   2.6566   75.71 -0.2451  0.0272  0.2722  1151.7730  0.146560 -401.927099 -401.918341 -401.917397 -401.960822  32.407 -1787.646384 -1798.149002 -1808.224914 -1665.930346
68979    gdb_68980               CC12CCC1(CC#C)N2       3.26794    1.091450    0.954640   1.9686   85.70 -0.2209  0.0484  0.2692  1306.9841  0.169335 -365.942821 -365.933532 -365.932588 -365.976977  35.348 -1933.845314 -1945.792457 -1957.054361 -1799.286049
68980    gdb_68981               CC12CCC1(CC#C)O2       3.36378    1.103940    0.956820   2.1075   81.79 -0.2448  0.0498  0.2946  1287.5439  0.156394 -385.830715 -385.821471 -385.820526 -385.864849  34.807 -1875.768728 -1886.855557 -1897.523838 -1747.933222
68981    gdb_68982               CC12CCC1(CC#N)N2       3.27064    1.092390    0.954440   4.9679   80.69 -0.2356  0.0281  0.2637  1280.0894  0.159126 -382.050693 -382.041793 -382.040849 -382.084633  33.238 -1852.931793 -1864.233858 -1874.902766 -1724.614360
68982    gdb_68983               CC12CCC1(CC#N)O2       3.36701    1.105590    0.956970   5.1650   76.80 -0.2604  0.0287  0.2891  1260.4414  0.146157 -401.938416 -401.929549 -401.928605 -401.972380  32.706 -1794.747904 -1805.182123 -1815.258035 -1673.183095
68983    gdb_68984               OC12CC1(CC#C)CC2       3.30219    1.074960    0.953320   1.4226   81.60 -0.2433  0.0565  0.2998  1283.6480  0.157273 -385.825237 -385.816111 -385.815167 -385.859230  34.855 -1872.331234 -1883.492109 -1894.161017 -1744.407249
68984    gdb_68985               OC12CC1(CC#C)OC2       2.81593    1.397900    1.122220   1.5757   73.09 -0.2276  0.0349  0.2625  1103.7376  0.132974 -421.738920 -421.729988 -421.729044 -421.772824  33.411 -1681.833307 -1691.338185 -1700.821101 -1566.968412
68985    gdb_68986               OC12CC1(CC#N)CC2       3.29164    1.079030    0.955980   4.3148   76.63 -0.2621  0.0369  0.2990  1254.3866  0.147104 -401.934392 -401.925655 -401.924711 -401.968210  32.705 -1792.222807 -1802.738603 -1812.814515 -1670.566382
68986    gdb_68987               OC12CC1(CC#N)NC2       3.38019    1.089930    0.972420   4.7468   73.23 -0.2347  0.0345  0.2692  1224.2963  0.135706 -417.971670 -417.963076 -417.962132 -418.005407  31.982 -1667.010916 -1676.727266 -1686.210182 -1551.681037
68987    gdb_68988               OC12CC1(CC#N)OC2       2.88547    1.317950    1.074180   3.1297   68.83 -0.2443  0.0290  0.2733  1118.2728  0.122782 -437.847221 -437.838692 -437.837748 -437.880832  31.304 -1601.188987 -1610.057572 -1618.947492 -1492.517606
68988    gdb_68989              CC12CC1(CC2)C1CC1       2.77935    1.295680    1.062760   0.3333   90.51 -0.2279  0.0911  0.3190  1258.7071  0.206009 -351.122525 -351.113531 -351.112587 -351.156169  35.398 -2194.872742 -2209.671287 -2222.712179 -2040.243857
68989    gdb_68990              CC12CC1(CC2)C1CO1       2.81524    1.266840    1.139920   1.5106   83.73 -0.2377  0.0846  0.3223  1199.2496  0.182056 -387.046618 -387.037871 -387.036926 -387.080017  33.666 -2010.907184 -2024.082990 -2035.937263 -1869.239497
68990    gdb_68991              CC12CC1(CC2)N1CC1       2.80374    1.376890    1.117520   0.8881   87.48 -0.2125  0.0883  0.3008  1198.0972  0.193930 -367.154392 -367.145521 -367.144577 -367.188062  34.583 -2066.265400 -2080.251948 -2092.699844 -1918.030204
68991    gdb_68992              CC12CC1(CO2)C1CC1       2.98432    1.255670    1.061390   1.8019   83.00 -0.2202  0.0834  0.3036  1225.7821  0.181842 -387.040199 -387.031406 -387.030462 -387.073856  33.954 -2006.879204 -2020.026145 -2031.881045 -1865.373414
68992    gdb_68993              CC12CC1(CO2)C1CO1       2.99294    1.245740    1.152240   2.2941   76.31 -0.2301  0.0715  0.3016  1159.7331  0.157792 -422.962702 -422.954137 -422.953193 -422.996162  32.248 -1821.915906 -1833.428186 -1844.097094 -1693.401435
68993    gdb_68994              CC12CC1(CO2)N1CC1       2.98171    1.348870    1.127610   2.2282   79.92 -0.2236  0.0780  0.3016  1157.4336  0.169736 -403.070916 -403.062254 -403.061310 -403.104609  33.162 -1877.550226 -1889.890191 -1901.152095 -1742.444401
68994    gdb_68995              CC12CC1(OC2)C1CC1       2.90930    1.266210    1.168820   1.6684   83.67 -0.2190  0.0792  0.2982  1193.6227  0.181842 -387.040887 -387.032095 -387.031151 -387.074393  33.934 -2007.310930 -2020.458498 -2032.313398 -1865.710386
68995    gdb_68996              CC12CC1(OC2)C1CN1       2.94514    1.284160    1.182920   2.0862   80.06 -0.2252  0.0705  0.2957  1161.2151  0.170942 -403.082195 -403.073599 -403.072654 -403.115476  32.837 -1884.627900 -1897.009280 -1908.270557 -1749.263541
68996    gdb_68997              CC12CC1(OC2)C1CO1       2.86548    1.328920    1.199040   1.9813   76.58 -0.2313  0.0640  0.2953  1133.2318  0.157974 -422.961549 -422.953040 -422.952096 -422.994850  32.109 -1821.192388 -1832.739808 -1843.408716 -1692.578143
68997    gdb_68998              CC12CCC1(N2)C1CN1       2.87063    1.367930    1.100920   2.6443   83.34 -0.2301  0.0771  0.3073  1185.0102  0.183805 -383.212495 -383.203873 -383.202929 -383.245636  33.411 -1954.121384 -1967.375002 -1979.229902 -1811.931610
68998    gdb_68999              CC12CCC1(N2)C1CO1       2.95064    1.235650    1.102940   2.5015   79.75 -0.2475  0.0758  0.3234  1199.4696  0.170554 -403.090262 -403.081610 -403.080666 -403.123869  32.905 -1889.690015 -1902.036255 -1913.298159 -1754.530224
68999    gdb_69000              CC12CCC1(O2)C1CC1       2.94479    1.238700    1.094230   1.8325   83.46 -0.2303  0.0874  0.3177  1229.8097  0.181558 -387.052555 -387.043703 -387.042759 -387.086130  34.218 -2014.632705 -2027.742623 -2039.597523 -1873.075459
69000    gdb_69001              CC12CCC1(O2)C1CN1       2.91123    1.401710    1.112380   1.9338   79.63 -0.2367  0.0782  0.3149  1159.2761  0.170725 -403.094860 -403.086247 -403.085303 -403.128025  33.025 -1892.575302 -1904.946014 -1916.207918 -1757.138152
69001    gdb_69002              CC12CCC1(O2)C1CO1       2.89376    1.430340    1.147820   1.8496   76.21 -0.2421  0.0627  0.3048  1125.5665  0.157755 -422.973832 -422.965325 -422.964381 -423.006963  32.317 -1828.900081 -1840.448756 -1851.117665 -1700.179160
69002    gdb_69003              OC12CC1(CC2)C1CC1       2.86071    1.301700    1.073540   0.9982   83.28 -0.2312  0.0820  0.3133  1210.6204  0.182353 -387.045107 -387.036356 -387.035411 -387.078691  34.249 -2009.959018 -2023.132314 -2034.986587 -1868.407420
69003    gdb_69004              OC12CC1(CC2)C1CN1       2.88415    1.314020    1.084380   2.6589   79.56 -0.2293  0.0753  0.3046  1178.6244  0.171356 -403.085126 -403.076554 -403.075610 -403.118631  33.192 -1886.467129 -1898.863569 -1910.125473 -1751.243332
69004    gdb_69005              OC12CC1(CC2)C1CO1       2.91410    1.265980    1.146100   2.7657   76.46 -0.2410  0.0761  0.3170  1153.4066  0.158430 -422.968957 -422.960491 -422.959547 -423.002099  32.491 -1825.840974 -1837.415378 -1848.084286 -1697.126956
69005    gdb_69006              OC12CC1(CC2)N1CC1       2.92966    1.277590    1.159480   1.3064   80.47 -0.2130  0.0826  0.2956  1163.4079  0.170196 -403.077344 -403.068618 -403.067674 -403.110901  33.501 -1881.583854 -1893.883658 -1905.145562 -1746.392688
69006    gdb_69007              OC12CC1(OC2)C1CC1       3.00039    1.265260    1.173680   1.9529   76.66 -0.2203  0.0716  0.2918  1147.6193  0.158289 -422.961780 -422.953334 -422.952390 -422.994932  32.713 -1821.337342 -1832.924296 -1843.593204 -1692.629599
69007    gdb_69008              OC12CC1(OC2)C1CN1       3.04968    1.280540    1.185780   3.1573   73.08 -0.2260  0.0657  0.2917  1116.3678  0.147358 -439.002588 -438.994339 -438.993395 -439.035498  31.614 -1698.340558 -1709.161951 -1719.237863 -1575.858332
69008    gdb_69009              OC12CC1(OC2)C1CO1       2.95756    1.324750    1.203290   0.5896   69.29 -0.2278  0.0541  0.2818  1087.9771  0.134534 -458.883149 -458.875055 -458.874111 -458.916093  30.736 -1635.662449 -1645.692553 -1655.175469 -1519.939122
69009    gdb_69010              CC12CC1(CC2=O)C#C       2.77011    1.339440    1.138390   2.6589   82.08 -0.2434 -0.0194  0.2240  1123.4612  0.133467 -384.658568 -384.649737 -384.648793 -384.691991  33.220 -1768.087556 -1777.656441 -1787.139357 -1653.176853
69010    gdb_69011              CC12CC1(CC2=O)C#N       2.80197    1.343290    1.136310   2.6182   75.93 -0.2632 -0.0386  0.2247  1098.7185  0.123347 -400.763844 -400.755434 -400.754489 -400.796977  31.004 -1685.545022 -1694.488908 -1703.378201 -1576.829716
69011    gdb_69012              CC12CC1(NC2=O)C#C       2.89038    1.350790    1.134060   3.2519   77.71 -0.2401 -0.0054  0.2346  1103.3318  0.122397 -400.714463 -400.705870 -400.704926 -400.747489  32.406 -1654.558000 -1663.387052 -1672.276972 -1545.775550
69012    gdb_69013              CC12CC1(OC2=N)C#C       2.75811    1.395980    1.167140   2.4732   79.43 -0.2495 -0.0026  0.2470  1096.3888  0.122015 -400.691947 -400.683386 -400.682442 -400.724992  32.289 -1640.429008 -1649.278140 -1658.168060 -1531.658480
69013    gdb_69014              CC12CC1(OC2=N)C#N       2.76883    1.404780    1.172240   2.9770   73.52 -0.2812 -0.0246  0.2565  1069.7868  0.111678 -416.794079 -416.785893 -416.784949 -416.826911  30.211 -1555.913586 -1564.108853 -1572.405777 -1453.386773
69014    gdb_69015              CC12CC1(OC2=O)C#C       2.75678    1.401060    1.171190   4.2039   73.76 -0.2576 -0.0139  0.2437  1075.9308  0.110030 -420.594605 -420.586194 -420.585250 -420.627609  31.225 -1591.616965 -1599.671671 -1607.968595 -1489.558274
69015    gdb_69016              CC12CC1(OC2=O)C#N       2.76795    1.409780    1.175920   4.0526   68.05 -0.2931 -0.0364  0.2568  1049.7261  0.099687 -436.695719 -436.687684 -436.686740 -436.728497  29.163 -1506.462739 -1513.864207 -1521.568135 -1410.639604
69016    gdb_69017              CC12NC1(CC2=O)C#C       2.88799    1.345040    1.122990   3.2477   78.59 -0.2337 -0.0265  0.2072  1107.7302  0.121754 -400.693720 -400.685024 -400.684080 -400.726984  32.566 -1641.541581 -1650.305999 -1659.195919 -1532.908478
69017    gdb_69018              CC12NC1(CC2=O)C#N       2.90810    1.351670    1.124290   1.4887   72.62 -0.2594 -0.0456  0.2138  1082.1060  0.111460 -416.797035 -416.788711 -416.787767 -416.830103  30.445 -1557.768502 -1565.877173 -1574.174097 -1455.389781
69018    gdb_69019              CC12OC1(CC2=O)C#C       2.98022    1.345420    1.103760   2.6197   74.47 -0.2444 -0.0358  0.2086  1100.0163  0.108810 -420.574903 -420.566275 -420.565331 -420.608179  31.896 -1579.253783 -1587.172319 -1595.469243 -1477.365774
69019    gdb_69020              CC12OC1(CC2=O)C#N       2.99269    1.352960    1.106580   1.4066   68.70 -0.2679 -0.0558  0.2121  1074.0392  0.098466 -436.676579 -436.668319 -436.667375 -436.709627  29.842 -1494.452217 -1501.712496 -1509.416424 -1398.798510
69020    gdb_69021              NC12CC1(NC2=N)C#N       2.90631    1.367900    1.147350   4.0362   74.64 -0.2457 -0.0192  0.2265  1072.1307  0.113557 -412.961251 -412.953126 -412.952182 -412.993841  30.778 -1499.940410 -1508.173328 -1516.470252 -1396.901550
69021    gdb_69022              NC12CC1(NC2=O)C#C       2.69723    1.400050    1.186290   2.0866   75.23 -0.2212 -0.0084  0.2128  1067.1646  0.111129 -416.754366 -416.745825 -416.744881 -416.787258  32.506 -1530.993321 -1538.965823 -1547.262746 -1428.504158
69022    gdb_69023              NC12CC1(OC2=N)C#C       2.77702    1.406820    1.173390   1.6074   76.62 -0.2338 -0.0040  0.2298  1072.5825  0.111299 -416.736737 -416.728422 -416.727478 -416.769404  31.867 -1519.930964 -1528.045283 -1536.342207 -1417.300613
69023    gdb_69024              NC12CC1(OC2=N)C#N       2.78407    1.417410    1.179430   3.7651   70.74 -0.2591 -0.0260  0.2331  1045.6512  0.100936 -432.839174 -432.831230 -432.830286 -432.871653  29.812 -1435.606933 -1443.064877 -1450.768805 -1339.235983
69024    gdb_69025              NC12CC1(OC2=O)C#C       2.77089    1.413560    1.177910   3.4933   70.84 -0.2404 -0.0164  0.2239  1051.8544  0.099297 -436.639041 -436.630902 -436.629958 -436.671609  30.820 -1470.896784 -1478.232991 -1485.936919 -1374.941872
69025    gdb_69026              NC12CC1(OC2=O)C#N       2.77926    1.424030    1.183500   4.4629   65.15 -0.2662 -0.0388  0.2275  1025.3269  0.088905 -452.740502 -452.732724 -452.731780 -452.772880  28.804 -1385.960303 -1392.633861 -1399.744793 -1296.263539
69026    gdb_69027              OC12CC1(CC2=O)C#C       2.68483    1.379380    1.194550   1.9894   77.81 -0.2283 -0.0290  0.1992  1067.6046  0.110225 -420.581935 -420.573554 -420.572610 -420.614996  31.685 -1583.666426 -1591.739957 -1600.036881 -1481.643503
69027    gdb_69028              OC12CC1(CC2=O)C#N       2.74053    1.376920    1.181540   2.7490   70.83 -0.2628 -0.0497  0.2131  1046.7911  0.100084 -436.686433 -436.678472 -436.677528 -436.719245  29.443 -1500.635690 -1508.083595 -1515.787523 -1404.833891
69028    gdb_69029              OC12CC1(NC2=N)C#C       2.75809    1.386720    1.180480   2.0766   77.69 -0.2174 -0.0072  0.2103  1071.1471  0.110832 -416.728342 -416.719957 -416.719013 -416.761112  32.204 -1514.663026 -1522.733420 -1531.030344 -1412.097308
69029    gdb_69030              OC12CC1(NC2=N)C#N       2.93146    1.367270    1.151610   3.3072   71.41 -0.2581 -0.0271  0.2310  1054.1901  0.100910 -432.837054 -432.829164 -432.828220 -432.869510  29.712 -1434.276614 -1441.768443 -1449.472371 -1337.891231
69030    gdb_69031              OC12CC1(NC2=O)C#C       2.76386    1.393330    1.180110   3.0327   71.11 -0.2359 -0.0105  0.2254  1052.1936  0.097939 -436.626687 -436.618135 -436.617191 -436.659668  31.893 -1463.144538 -1470.221584 -1477.925512 -1367.448788
69031    gdb_69032              OC12CC1(OC2=N)C#C       2.80606    1.403940    1.173610   1.6607   73.41 -0.2379 -0.0111  0.2269  1055.8941  0.098511 -436.612031 -436.603889 -436.602945 -436.644627  30.955 -1453.947766 -1461.282091 -1468.986019 -1358.010425
69032    gdb_69033              OC12CC1(OC2=N)C#N       2.81405    1.414270    1.179700   2.3890   67.49 -0.2686 -0.0333  0.2353  1028.9889  0.088264 -452.713858 -452.706133 -452.705189 -452.746225  28.756 -1369.240953 -1375.947769 -1383.058701 -1279.537287
69033    gdb_69034              OC12CC1(OC2=O)C#C       2.82162    1.411810    1.178730   4.2761   67.13 -0.2560 -0.0205  0.2355  1034.3675  0.086278 -456.511200 -456.503144 -456.502199 -456.543749  30.049 -1402.946344 -1409.446082 -1416.556387 -1313.717074
69034    gdb_69035              OC12CC1(OC2=O)C#N       2.83575    1.420230    1.183170   5.0397   61.50 -0.2877 -0.0436  0.2441  1008.5237  0.075857 -472.611631 -472.603908 -472.602963 -472.644046  28.013 -1317.363529 -1323.183048 -1329.700356 -1234.427547
69035    gdb_69036              CC12CC1(CC2=O)C=O       2.89059    1.369010    1.141220   1.3384   75.66 -0.2537 -0.0533  0.2004  1094.3682  0.133814 -421.838260 -421.829591 -421.828646 -421.871651  31.826 -1744.170051 -1753.839964 -1763.322253 -1628.983244
69036    gdb_69037              CC12CC1(NC2=O)C=O       3.03821    1.358350    1.137280   1.5025   71.44 -0.2584 -0.0485  0.2098  1077.7121  0.122750 -437.895943 -437.887488 -437.886544 -437.929008  31.055 -1631.762481 -1640.677501 -1649.567421 -1522.748480
69037    gdb_69038              CC12CC1(OC2=N)C=O       2.90944    1.398300    1.162720   0.6563   72.88 -0.2656 -0.0520  0.2137  1074.4150  0.122204 -437.872544 -437.864058 -437.863113 -437.905738  31.058 -1617.079398 -1625.974965 -1634.864258 -1508.146345
69038    gdb_69039              CC12CC1(OC2=O)C=O       2.91566    1.399550    1.164780   1.9125   67.36 -0.2759 -0.0597  0.2163  1054.4501  0.110189 -457.774952 -457.766605 -457.765661 -457.808118  30.022 -1568.110478 -1576.204717 -1584.501641 -1465.897420
69039    gdb_69040              CC12NC1(CC2=O)C=O       3.01622    1.385060    1.136830   1.1534   72.71 -0.2501 -0.0609  0.1891  1073.0277  0.122265 -437.875310 -437.866839 -437.865895 -437.908422  31.079 -1618.815088 -1627.720068 -1636.609988 -1509.830580
69040    gdb_69041              CC12OC1(CC2=O)C=O       3.07709    1.367760    1.110540   1.7221   68.60 -0.2586 -0.0660  0.1926  1074.8695  0.109013 -457.751046 -457.742520 -457.741576 -457.784441  30.606 -1553.109248 -1561.091162 -1569.388086 -1451.039889
69041    gdb_69042              OC12CC1(CC2=O)C=O       2.94301    1.383910    1.156810   2.5028   70.49 -0.2520 -0.0577  0.1943  1052.3344  0.110195 -457.758159 -457.749826 -457.748882 -457.791275  30.587 -1557.572719 -1565.675743 -1573.972667 -1455.328285
69042    gdb_69043              OC12CC1(NC2=N)C=O       3.04876    1.364780    1.142070   2.9943   71.84 -0.2478 -0.0451  0.2027  1062.3291  0.111497 -453.914686 -453.906530 -453.905586 -453.947478  30.518 -1494.919711 -1503.133176 -1511.430100 -1392.111774
69043    gdb_69044              OC12CC1(NC2=O)C=O       3.12611    1.362640    1.141280   2.7702   65.45 -0.2536 -0.0503  0.2033  1040.4456  0.098930 -473.813742 -473.805531 -473.804587 -473.846636  29.943 -1443.847381 -1451.137780 -1458.841708 -1347.841014
69044    gdb_69045              OC12CC1(OC2=N)C=O       2.94618    1.396750    1.160490   1.5358   67.74 -0.2560 -0.0544  0.2016  1041.8939  0.098686 -473.792738 -473.784689 -473.783745 -473.825504  29.673 -1430.667182 -1438.059238 -1445.763166 -1334.580494
69045    gdb_69046              OC12CC1(OC2=O)C=O       3.00108    1.396150    1.161340   2.9237   61.39 -0.2728 -0.0619  0.2109  1020.9324  0.086343 -493.691784 -493.683718 -493.682774 -493.724654  28.908 -1379.588577 -1386.081412 -1393.192344 -1290.304714
69046    gdb_69047               CC12CC1(CC2)NC=O       2.93704    1.181540    1.050580   3.6542   81.59 -0.2334  0.0282  0.2615  1236.5989  0.170563 -403.152889 -403.143808 -403.142864 -403.187126  33.983 -1928.989021 -1941.066060 -1952.327964 -1794.224561
69047    gdb_69048               CC12CC1(CC2)OC=N       3.16311    1.085110    0.952310   3.1224   82.61 -0.2499  0.0236  0.2735  1318.7449  0.169851 -403.121932 -403.112774 -403.111829 -403.156243  34.025 -1909.563225 -1921.591945 -1932.853222 -1774.845201
69048    gdb_69049               CC12CC1(CC2)OC=O       3.16334    1.082210    0.948540   3.8846   77.55 -0.2571  0.0050  0.2621  1294.8410  0.157632 -423.024961 -423.015997 -423.015053 -423.058993  33.035 -1860.983989 -1872.245893 -1882.914801 -1732.828453
69049    gdb_69050               CC12CC1(CC=O)CC2       3.19469    1.000910    0.894160   2.8961   84.53 -0.2357 -0.0188  0.2169  1380.9125  0.180718 -387.081102 -387.071684 -387.070740 -387.115996  34.861 -2032.546204 -2045.300952 -2057.155852 -1891.816643
69050    gdb_69051               CC12CC1(CC=O)CO2       3.45315    0.974750    0.891430   2.3889   77.20 -0.2322 -0.0263  0.2059  1349.8869  0.156571 -422.997522 -422.988344 -422.987400 -423.032306  33.403 -1843.765769 -1854.893386 -1865.562294 -1716.082120
69051    gdb_69052               CC12CC1(CC=O)OC2       3.26854    1.024670    0.909100   3.3779   76.97 -0.2338 -0.0220  0.2118  1332.6972  0.156553 -422.996826 -422.987579 -422.986635 -423.031849  33.447 -1843.329023 -1854.413342 -1865.082250 -1715.795349
69052    gdb_69053               CC12CC1(CO2)NC=O       3.19879    1.144520    1.045870   3.3056   74.13 -0.2296  0.0202  0.2499  1204.4319  0.146375 -439.068467 -439.059616 -439.058672 -439.102504  32.540 -1739.680224 -1750.123856 -1760.199768 -1617.905200
69053    gdb_69054               CC12CC1(CO2)OC=N       3.42879    1.053160    0.948210   2.4939   75.26 -0.2395  0.0147  0.2543  1287.8130  0.145609 -439.036198 -439.027259 -439.026315 -439.070401  32.597 -1719.431136 -1729.819547 -1739.895459 -1597.760278
69054    gdb_69055               CC12CC1(CO2)OC=O       3.43267    1.049150    0.943550   2.4611   70.33 -0.2467 -0.0047  0.2420  1264.3438  0.133365 -458.938729 -458.929975 -458.929031 -458.972682  31.613 -1670.539400 -1680.155348 -1689.638264 -1555.449229
69055    gdb_69056               CC12CCC1(CC=O)N2       3.09485    1.061960    0.916400   3.1658   80.77 -0.2238 -0.0233  0.2005  1333.5966  0.169193 -403.121535 -403.112208 -403.111264 -403.156579  34.200 -1909.314104 -1921.236775 -1932.498679 -1775.056044
69056    gdb_69057               CC12CCC1(CC=O)O2       3.35174    1.025650    0.895920   3.1885   77.11 -0.2431 -0.0253  0.2178  1338.7483  0.156277 -423.010073 -423.000813 -422.999869 -423.044892  33.668 -1851.641635 -1862.717796 -1873.386704 -1723.979949
69057    gdb_69058               OC12CC1(CC2)NC=O       3.05396    1.181750    1.055120   2.9098   73.98 -0.2383  0.0285  0.2669  1188.6552  0.146876 -439.075164 -439.066294 -439.065350 -439.109295  32.886 -1743.882652 -1754.314361 -1764.390273 -1622.166613
69058    gdb_69059               OC12CC1(CC2)OC=N       3.34651    1.062610    0.940900   3.2530   75.29 -0.2345  0.0188  0.2534  1284.4878  0.145846 -439.041266 -439.032194 -439.031250 -439.075766  33.032 -1722.611351 -1732.916304 -1742.992216 -1601.126864
69059    gdb_69060               OC12CC1(CC2)OC=O       3.34675    1.058030    0.935360   3.6361   70.38 -0.2407  0.0007  0.2414  1262.4522  0.133572 -458.944141 -458.935204 -458.934260 -458.978543  32.056 -1673.935478 -1683.436592 -1692.919508 -1559.127059
69060    gdb_69061               OC12CC1(CC=O)CC2       3.13513    1.041550    0.914150   2.9328   77.04 -0.2354 -0.0174  0.2180  1313.0532  0.157049 -423.003387 -422.994163 -422.993218 -423.038448  33.726 -1847.446109 -1858.544861 -1869.213142 -1719.936281
69061    gdb_69062               OC12CC1(CC=O)OC2       3.33692    1.030960    0.915310   3.4883   69.88 -0.2349 -0.0227  0.2122  1280.1437  0.132913 -458.917929 -458.908981 -458.908037 -458.952754  32.258 -1657.487212 -1666.981424 -1676.464340 -1542.944230
69062    gdb_69063              CC12CC1(CC=C2)C#C       2.52150    1.624900    1.220260   0.7256   87.61 -0.2275  0.0151  0.2426  1084.6162  0.158359 -348.728145 -348.719634 -348.718690 -348.760617  33.827 -1948.080983 -1959.628403 -1970.297311 -1819.458580
69063    gdb_69064              CC12CC1(CC=C2)C#N       2.52202    1.643590    1.230260   4.2204   81.81 -0.2501 -0.0008  0.2494  1057.1112  0.148303 -364.836567 -364.828457 -364.827513 -364.868844  31.567 -1867.512592 -1878.422464 -1888.498376 -1745.145200
69064    gdb_69065              CC12CC1(NC=N2)C#C       2.60256    1.658750    1.254220   2.0464   80.64 -0.2230  0.0145  0.2375  1033.0631  0.135130 -380.838620 -380.830207 -380.829263 -380.871092  32.745 -1720.196697 -1730.027253 -1739.510169 -1604.329042
69065    gdb_69066              CC12CC1(NC=N2)C#N       2.60263    1.675790    1.262580   2.4879   75.05 -0.2447 -0.0048  0.2399  1006.8097  0.124865 -396.944217 -396.936149 -396.935205 -396.976535  30.647 -1637.855593 -1647.013460 -1655.903380 -1528.268677
69066    gdb_69067              CC12CC1(OC=N2)C#C       2.62917    1.685890    1.271230   1.1355   75.99 -0.2426  0.0059  0.2484  1010.1808  0.122979 -400.715169 -400.707112 -400.706168 -400.747428  31.095 -1655.001022 -1664.166418 -1673.056338 -1545.737272
69067    gdb_69068              CC12CC1(OC=N2)C#N       2.62884    1.703820    1.280340   3.0010   70.48 -0.2738 -0.0143  0.2595   984.1019  0.112694 -416.819002 -416.811319 -416.810375 -416.851075  28.975 -1571.552992 -1580.063897 -1588.360821 -1468.549900
69068    gdb_69069              CC12NC1(CC=C2)C#C       2.58727    1.643580    1.215030   1.2616   84.20 -0.2251  0.0098  0.2348  1065.6903  0.146909 -364.769084 -364.760743 -364.759798 -364.801416  32.991 -1825.166402 -1835.931319 -1846.006604 -1702.833523
69069    gdb_69070              CC12NC1(CC=C2)C#N       2.58676    1.663470    1.226420   3.2769   78.50 -0.2520 -0.0070  0.2450  1037.8655  0.136676 -380.875460 -380.867485 -380.866541 -380.907635  30.832 -1743.314128 -1753.419533 -1762.902449 -1627.260104
69070    gdb_69071              CC12OC1(CC=C2)C#C       2.62910    1.654490    1.205650   1.8207   79.96 -0.2434 -0.0020  0.2415  1054.2041  0.133865 -384.652906 -384.644608 -384.643664 -384.685281  32.407 -1764.534600 -1774.437947 -1783.920863 -1648.966268
69071    gdb_69072              CC12OC1(CC=C2)C#N       2.62878    1.672910    1.215370   4.1810   74.40 -0.2679 -0.0198  0.2481  1027.1624  0.123581 -400.757967 -400.750026 -400.749082 -400.790174  30.315 -1681.857152 -1691.095339 -1699.985259 -1572.560772
69072    gdb_69073              OC12CC1(CC=C2)C#C       2.56502    1.646650    1.241880   1.4568   80.50 -0.2243  0.0059  0.2301  1037.2698  0.134674 -384.651405 -384.643197 -384.642253 -384.683649  32.620 -1763.592709 -1773.552532 -1783.035448 -1647.942173
69073    gdb_69074              OC12CC1(CC=C2)C#N       2.56401    1.665100    1.249070   4.4652   74.89 -0.2504 -0.0111  0.2393  1011.3469  0.124726 -400.759429 -400.751699 -400.750755 -400.791368  30.247 -1682.774570 -1692.145162 -1701.035082 -1573.310018
69074    gdb_69075              CC12CC1(CC=C2)C=O       2.65320    1.622140    1.224210   2.7197   81.99 -0.2393 -0.0243  0.2150  1063.1654  0.158803 -385.910526 -385.902269 -385.901325 -385.942804  32.330 -1925.850849 -1937.557029 -1948.225937 -1796.850686
69075    gdb_69076              CC12CC1(NC=N2)C=O       2.72775    1.671360    1.261600   3.1815   75.11 -0.2321 -0.0294  0.2026  1007.5573  0.135674 -418.021647 -418.013520 -418.012576 -418.053849  31.266 -1698.371934 -1708.381330 -1717.864246 -1582.078828
69076    gdb_69077              CC12CC1(OC=N2)C=O       2.69390    1.714410    1.277710   1.5973   70.56 -0.2556 -0.0388  0.2169   986.5235  0.123361 -437.899208 -437.891350 -437.890406 -437.931331  29.781 -1633.811298 -1643.100941 -1651.990861 -1524.206183
69077    gdb_69078              CC12NC1(CC=C2)C=O       2.72905    1.648380    1.224040   2.4369   78.75 -0.2408 -0.0357  0.2051  1041.8149  0.147504 -401.952527 -401.944473 -401.943529 -401.984618  31.408 -1803.602683 -1814.547068 -1824.622980 -1680.862550
69078    gdb_69079              CC12OC1(CC=C2)C=O       2.75742    1.652420    1.212370   3.5831   74.60 -0.2512 -0.0406  0.2107  1033.9186  0.134082 -421.830805 -421.822676 -421.821732 -421.863139  31.055 -1739.491971 -1749.500740 -1758.983656 -1623.641887
69079    gdb_69080              OC12CC1(CC=C2)C=O       2.80095    1.686490    1.297150   3.0156   74.94 -0.2320 -0.0318  0.2001   989.4169  0.135492 -421.836605 -421.828974 -421.828030 -421.868178  30.590 -1743.131523 -1753.452791 -1762.935707 -1626.803905
69080    gdb_69081               CC12CC1(CCC2)C#C       2.45363    1.549340    1.165720   0.9315   89.44 -0.2320  0.0530  0.2849  1147.4662  0.182491 -349.938176 -349.929348 -349.928404 -349.970948  35.243 -2079.534706 -2092.660311 -2104.515211 -1937.729594
69081    gdb_69082               CC12CC1(CCC2)C#N       2.45424    1.565860    1.174770   4.4293   83.61 -0.2697  0.0343  0.3040  1119.4064  0.172435 -366.046991 -366.038552 -366.037608 -366.079590  33.003 -1999.212926 -2011.693453 -2022.955357 -1863.676630
69082    gdb_69083               CC12CC1(CCO2)C#C       2.56647    1.560560    1.196420   0.7506   82.24 -0.2243  0.0481  0.2724  1096.4555  0.158244 -385.855961 -385.847316 -385.846372 -385.888686  33.852 -1891.610820 -1903.073527 -1913.742435 -1762.891154
69083    gdb_69084               CC12CC1(CCO2)C#N       2.56336    1.578100    1.205280   3.6224   76.65 -0.2503  0.0287  0.2790  1068.8388  0.148167 -401.963835 -401.955591 -401.954647 -401.996365  31.603 -1810.698555 -1821.523713 -1831.599625 -1688.233898
69084    gdb_69085               CC12CC1(COC2)C#C       2.51136    1.573130    1.188310   1.2521   82.33 -0.2412  0.0430  0.2843  1096.8873  0.158613 -385.857060 -385.848464 -385.847520 -385.889746  33.520 -1892.300453 -1903.793908 -1914.462816 -1763.556314
69085    gdb_69086               CC12CC1(COC2)C#N       2.51208    1.589200    1.196980   3.3407   76.68 -0.2730  0.0232  0.2961  1069.5004  0.148524 -401.964261 -401.956060 -401.955116 -401.996752  31.303 -1810.965874 -1821.818014 -1831.893926 -1688.476744
69086    gdb_69087               CC12CC1(NCC2)C#N       2.44286    1.614930    1.199320   4.4532   80.08 -0.2301  0.0247  0.2548  1088.6974  0.160987 -382.079449 -382.071122 -382.070178 -382.111968  32.412 -1870.976442 -1882.638069 -1893.306977 -1741.767319
69087    gdb_69088               CC12CC1(OCC2)C#C       2.45936    1.624980    1.208860   1.9314   82.19 -0.2228  0.0373  0.2601  1092.4166  0.158182 -385.850368 -385.841758 -385.840814 -385.883048  33.750 -1888.101162 -1899.585832 -1910.254740 -1759.353258
69088    gdb_69089               CC12CC1(OCC2)C#N       2.45805    1.642510    1.218430   5.0915   76.49 -0.2494  0.0168  0.2663  1065.3809  0.147968 -401.956540 -401.948286 -401.947341 -401.989075  31.625 -1806.120877 -1816.939759 -1827.015044 -1683.659358
69089    gdb_69090               CC12CC1(OCO2)C#C       2.57746    1.629800    1.237730   1.2087   75.02 -0.2257  0.0276  0.2533  1044.6287  0.133788 -421.771040 -421.762598 -421.761654 -421.803694  32.375 -1701.988896 -1711.801254 -1721.284170 -1586.339614
69090    gdb_69091               CC12CC1(OCO2)C#N       2.57296    1.648650    1.247670   3.9419   69.57 -0.2515  0.0064  0.2579  1017.6697  0.123560 -437.875854 -437.867781 -437.866837 -437.908334  30.246 -1619.156453 -1628.311181 -1637.201101 -1509.775359
69091    gdb_69092               CC12CCCC1(N2)C#C       2.49288    1.566480    1.159420   2.0360   85.65 -0.2375  0.0432  0.2807  1131.0101  0.170937 -365.980856 -365.972139 -365.971195 -366.013607  34.441 -1957.712618 -1970.018697 -1981.280601 -1822.271703
69092    gdb_69093               CC12CCCC1(N2)C#N       2.49235    1.582340    1.167310   5.2035   79.93 -0.2659  0.0237  0.2896  1103.7574  0.160775 -382.088211 -382.079867 -382.078923 -382.120783  32.293 -1876.474676 -1888.125635 -1898.794543 -1747.298811
69093    gdb_69094               CC12CCCC1(O2)C#C       2.55938    1.584090    1.156500   1.8285   82.08 -0.2468  0.0279  0.2747  1113.9736  0.158106 -385.867737 -385.859087 -385.858143 -385.900467  33.812 -1899.000366 -1910.459936 -1921.128844 -1770.283838
69094    gdb_69095               CC12CCCC1(O2)C#N       2.55896    1.600380    1.165320   4.3086   76.47 -0.2792  0.0069  0.2861  1086.5128  0.147800 -401.973100 -401.964794 -401.963850 -402.005680  31.745 -1816.512426 -1827.298678 -1837.374590 -1694.079145
69095    gdb_69096               CC12CNCC1(N2)C#N       2.54128    1.604130    1.183680   5.1951   76.66 -0.2493  0.0216  0.2709  1072.4097  0.149516 -398.126754 -398.118564 -398.117619 -398.159190  31.496 -1752.056584 -1762.914999 -1772.990284 -1629.172751
69096    gdb_69097               CC12CNCC1(O2)C#N       2.58288    1.617990    1.178120   4.3821   73.24 -0.2377  0.0033  0.2410  1059.8365  0.136073 -418.004968 -417.996698 -417.995754 -418.037546  31.211 -1687.905711 -1697.825373 -1707.308289 -1571.848549
69097    gdb_69098               CC12COCC1(N2)C#C       2.55403    1.591050    1.179440   1.2918   78.55 -0.2472  0.0335  0.2806  1081.2267  0.147146 -401.899705 -401.891236 -401.890292 -401.932374  32.648 -1770.456403 -1781.140371 -1791.216283 -1648.078970
69098    gdb_69099               CC12COCC1(N2)C#N       2.55433    1.606470    1.187180   3.8576   73.02 -0.2737  0.0126  0.2863  1054.4520  0.136894 -418.005305 -417.997203 -417.996259 -418.037786  30.549 -1688.117182 -1698.142265 -1707.625181 -1571.999151
69099    gdb_69100               CC12COCC1(O2)C#C       2.60159    1.604540    1.173550   2.3816   75.12 -0.2549  0.0169  0.2717  1068.1068  0.133948 -421.780935 -421.772453 -421.771509 -421.813690  32.161 -1708.198097 -1717.985355 -1727.468271 -1592.612194
69100    gdb_69101               CC12COCC1(O2)C#N       2.60109    1.620480    1.182150   3.2660   69.70 -0.2778 -0.0054  0.2724  1041.2100  0.123611 -437.884390 -437.876258 -437.875314 -437.916972  30.121 -1624.512869 -1633.630575 -1642.520495 -1515.195782
69101    gdb_69102               NC12CC1(COC2)C#N       2.54068    1.601420    1.208030   2.3702   73.55 -0.2430  0.0216  0.2646  1042.5725  0.137417 -418.007874 -417.999762 -417.998817 -418.040286  31.062 -1689.729252 -1699.748061 -1709.230350 -1573.567924
69102    gdb_69103               NC12CC1(NCC2)C#N       2.51637    1.622740    1.218370   3.9709   76.40 -0.2337  0.0172  0.2510  1056.7794  0.149756 -398.120996 -398.112632 -398.111687 -398.153736  32.203 -1748.443387 -1759.192616 -1769.267901 -1625.750317
69103    gdb_69104               NC12CC1(OCC2)C#N       2.39248    1.670400    1.269130   3.8937   73.31 -0.2363  0.0146  0.2509  1030.5579  0.136799 -417.999179 -417.990954 -417.990010 -418.031828  31.327 -1684.273062 -1694.220962 -1703.703878 -1568.260453
69104    gdb_69105               OC12CC1(CCC2)C#C       2.56867    1.569070    1.207290   1.1901   82.08 -0.2370  0.0386  0.2756  1086.2961  0.158454 -385.861650 -385.852942 -385.851998 -385.894512  34.200 -1895.180719 -1906.603893 -1917.272801 -1766.547022
69105    gdb_69106               OC12CC1(CCC2)C#N       2.54271    1.580300    1.199450   3.8224   76.51 -0.2542  0.0228  0.2771  1067.8934  0.148385 -401.968525 -401.960203 -401.959259 -402.001210  32.029 -1813.641572 -1824.417784 -1834.493696 -1691.274179
69106    gdb_69107               OC12CC1(COC2)C#C       2.62716    1.593480    1.232530   1.4670   74.97 -0.2488  0.0284  0.2771  1035.8880  0.134550 -421.778496 -421.769999 -421.769055 -421.811357  32.479 -1706.667603 -1716.445448 -1725.928364 -1591.148216
69107    gdb_69108               OC12CC1(COC2)C#N       2.59663    1.600710    1.218390   2.6109   69.72 -0.2640  0.0133  0.2773  1020.8540  0.124321 -437.883845 -437.875702 -437.874758 -437.916567  30.412 -1624.170877 -1633.281680 -1642.171600 -1514.941640
69108    gdb_69109               OC12CC1(NCC2)C#N       2.51762    1.628820    1.219890   3.4576   72.88 -0.2270  0.0110  0.2379  1039.5380  0.136819 -417.999585 -417.991308 -417.990364 -418.032349  31.509 -1684.527830 -1694.443100 -1703.926016 -1568.587385
69109    gdb_69110               OC12CC1(OCC2)C#C       2.41947    1.663100    1.276360   1.5248   75.12 -0.2301  0.0304  0.2606  1033.2394  0.133980 -421.771466 -421.762890 -421.761946 -421.804499  32.768 -1702.256214 -1711.984487 -1721.467403 -1586.844759
69110    gdb_69111               OC12CC1(OCC2)C#N       2.44464    1.666390    1.278760   4.0151   69.66 -0.2540  0.0060  0.2600  1009.8306  0.123724 -437.875853 -437.867606 -437.866662 -437.908791  30.679 -1619.155825 -1628.201367 -1637.091287 -1510.062130
69111    gdb_69112               CC12CC1(CCC2)C=O       2.58285    1.535360    1.168500   2.9278   83.50 -0.2436 -0.0204  0.2232  1128.7251  0.182873 -387.119424 -387.110791 -387.109847 -387.152112  33.802 -2056.593604 -2069.840947 -2081.695847 -1914.479758
69112    gdb_69113               CC12CC1(CCO2)C=O       2.67042    1.565580    1.202390   2.5861   76.86 -0.2376 -0.0230  0.2146  1074.9258  0.158732 -423.038234 -423.029832 -423.028888 -423.070810  32.345 -1869.312915 -1880.927480 -1891.596388 -1740.243727
69113    gdb_69114               CC12CC1(COC2)C=O       2.65941    1.553080    1.189960   1.4582   76.46 -0.2508 -0.0299  0.2209  1077.5971  0.158907 -423.037115 -423.028691 -423.027747 -423.069733  32.132 -1868.610733 -1880.211492 -1890.880400 -1739.567900
69114    gdb_69115               CC12CC1(OCC2)C=O       2.57570    1.614580    1.210710   3.1733   76.39 -0.2390 -0.0263  0.2127  1073.1555  0.158482 -423.034962 -423.026497 -423.025552 -423.067604  32.473 -1867.259706 -1878.834737 -1889.503018 -1738.231933
69115    gdb_69116               CC12CC1(OCO2)C=O       2.66419    1.642360    1.244460   2.0419   69.62 -0.2404 -0.0320  0.2084  1021.9048  0.134287 -458.955714 -458.947500 -458.946556 -458.988205  30.985 -1681.197640 -1691.152443 -1700.635359 -1565.190051
69116    gdb_69117               CC12CCCC1(N2)C=O       2.30044    1.593650    1.159090   3.2933   79.74 -0.2422 -0.0231  0.2191  1130.3255  0.171345 -403.162554 -403.153962 -403.153018 -403.195506  33.093 -1935.053896 -1947.437786 -1958.699690 -1799.483086
69117    gdb_69118               CC12CCCC1(O2)C=O       2.35635    1.605360    1.152520   2.7436   76.37 -0.2542 -0.0354  0.2188  1115.6887  0.158292 -423.047379 -423.038804 -423.037860 -423.080366  32.584 -1875.051485 -1886.557490 -1897.226398 -1746.240203
69118    gdb_69119               CC12COCC1(N2)C=O       2.36250    1.619170    1.181340   2.5542   72.75 -0.2498 -0.0337  0.2161  1079.8507  0.147453 -439.080347 -439.071986 -439.071042 -439.113194  31.379 -1747.135031 -1757.886142 -1767.962054 -1624.613271
69119    gdb_69120               CC12COCC1(O2)C=O       2.39596    1.630190    1.173040   2.7360   69.52 -0.2573 -0.0466  0.2107  1068.4955  0.134118 -458.959719 -458.951296 -458.950352 -458.992740  30.970 -1683.710813 -1693.534467 -1703.017383 -1568.035804
69120    gdb_69121               OC12CC1(CCC2)C=O       2.73764    1.587910    1.230590   3.0576   76.48 -0.2362 -0.0286  0.2077  1055.4648  0.159652 -423.046790 -423.038790 -423.037846 -423.078768  32.031 -1874.681882 -1886.548705 -1897.217613 -1745.237443
69121    gdb_69122               OC12CC1(COC2)C=O       2.83400    1.606380    1.257250   1.5349   69.48 -0.2481 -0.0382  0.2099  1003.4559  0.135672 -458.962223 -458.954445 -458.953501 -458.994103  30.374 -1685.282096 -1695.510493 -1704.993409 -1568.891099
69122    gdb_69123               OC12CC1(OCC2)C=O       2.72915    1.664270    1.275470   2.5507   69.32 -0.2348 -0.0362  0.1985  1001.1623  0.135188 -458.959549 -458.951693 -458.950749 -458.991524  30.743 -1683.604137 -1693.783588 -1703.266504 -1567.272753
69123    gdb_69124            CC12CC(=O)C(=O)C1N2       2.89354    1.466500    1.129300   4.1519   71.06 -0.2391 -0.0907  0.1484  1075.5291  0.123817 -437.901408 -437.893468 -437.892523 -437.933929  30.025 -1635.191818 -1644.430005 -1653.319298 -1525.836452
69124    gdb_69125            CC12CC(=O)C(=O)C1O2       2.96209    1.477130    1.129030   4.9236   66.43 -0.2408 -0.0921  0.1486  1059.9779  0.110777 -457.781906 -457.773973 -457.773029 -457.814503  29.518 -1572.474176 -1580.828203 -1589.125127 -1469.904064
69125    gdb_69126            CC12CC1C(=O)C(=N)N2       2.88599    1.497900    1.161230   4.6500   75.92 -0.2349 -0.0567  0.1781  1078.0498  0.136885 -418.034169 -418.026216 -418.025271 -418.066367  31.024 -1706.229601 -1716.348184 -1725.830473 -1589.933986
69126    gdb_69127            CC12CC1C(=O)C(=N)O2       2.81208    1.559820    1.183390   5.0972   72.22 -0.2524 -0.0647  0.1876  1050.5950  0.123863 -437.905616 -437.897806 -437.896862 -437.937850  29.979 -1637.832375 -1647.152139 -1656.042059 -1528.296914
69127    gdb_69128            CC12CC1C(=O)C(=O)C2       2.81640    1.448230    1.130280   5.1380   73.75 -0.2300 -0.0796  0.1503  1098.5360  0.135155 -421.860070 -421.851985 -421.851041 -421.892680  30.934 -1757.856022 -1767.892401 -1777.375317 -1642.179130
69128    gdb_69129            CC12CC1C(=O)C(=O)N2       2.81518    1.509810    1.159370   6.1880   70.84 -0.2355 -0.0629  0.1726  1063.3757  0.124462 -437.929169 -437.921304 -437.920360 -437.961404  30.227 -1652.612095 -1661.897346 -1670.787266 -1543.077261
69129    gdb_69130            CC12CC1C(=O)C(=O)O2       2.81453    1.564700    1.188130   5.5982   66.89 -0.2541 -0.0799  0.1743  1031.5474  0.111706 -457.804218 -457.796542 -457.795598 -457.836373  29.088 -1586.475156 -1594.990454 -1603.287378 -1483.627686
69130    gdb_69131            CC12CN1C(=N)C(=O)C2       2.88899    1.519970    1.155010   3.9373   74.79 -0.2446 -0.0763  0.1683  1074.4344  0.135929 -418.015155 -418.007181 -418.006236 -418.047601  30.645 -1694.298145 -1704.403550 -1713.885839 -1578.158152
69131    gdb_69132            CC12CN1C(=O)C(=O)C2       2.83018    1.535620    1.152080   5.2374   69.80 -0.2418 -0.0869  0.1549  1059.6618  0.123209 -437.904559 -437.896565 -437.895621 -437.937305  30.114 -1637.169098 -1646.373400 -1655.263320 -1527.954922
69132    gdb_69133            OC12CC1C(=O)C(=O)C2       2.86042    1.462650    1.137290   5.1766   66.43 -0.2347 -0.0840  0.1507  1047.2784  0.111340 -457.781286 -457.773465 -457.772521 -457.813635  29.849 -1572.085120 -1580.509428 -1588.806352 -1469.359387
69133    gdb_69134             CC12CC1C(=O)C1CC21       2.54966    1.647330    1.285190   3.4237   79.11 -0.2303 -0.0164  0.2138  1052.5932  0.160048 -385.894319 -385.886571 -385.885627 -385.926202  31.247 -1915.680811 -1927.706393 -1938.375301 -1786.432782
69134    gdb_69135             CC12CC1C(=O)C1CN21       2.64553    1.678480    1.317960   2.6165   75.96 -0.2400 -0.0286  0.2114  1018.1241  0.147918 -401.928556 -401.920917 -401.919973 -401.960363  30.499 -1788.560665 -1799.765465 -1809.841378 -1665.642319
69135    gdb_69136             CC12CC1C(=O)C1NC21       2.61195    1.654950    1.309690   3.6970   75.83 -0.2257 -0.0223  0.2033  1025.3229  0.148634 -401.934997 -401.927399 -401.926454 -401.966744  30.414 -1792.602450 -1803.832979 -1813.908263 -1669.646454
69136    gdb_69137             CC12CC1C(=O)C1OC21       2.66303    1.657120    1.324960   3.4081   71.87 -0.2393 -0.0354  0.2039  1003.9887  0.135902 -421.817370 -421.809857 -421.808913 -421.849094  29.635 -1731.061388 -1741.456702 -1750.939618 -1614.828523
69137    gdb_69138             CC12CC1C(=O)N1CC21       2.76700    1.657160    1.298230   4.3129   75.39 -0.2462 -0.0114  0.2347  1020.6482  0.148497 -401.940151 -401.932577 -401.931633 -401.971881  30.174 -1795.836632 -1807.082220 -1817.158132 -1672.869968
69138    gdb_69139             CC12CN1C(=N)C1OC21       2.71709    1.748980    1.365820   3.1425   73.75 -0.2400 -0.0144  0.2256   981.1352  0.136509 -417.966191 -417.958732 -417.957788 -417.997820  29.467 -1663.572795 -1674.001367 -1683.484283 -1546.920127
69139    gdb_69140             CC12CN1C(=O)C1CC21       2.61176    1.745560    1.333490   4.2441   75.41 -0.2464 -0.0112  0.2352  1007.3505  0.148406 -401.942445 -401.934880 -401.933936 -401.974140  30.241 -1797.276137 -1808.527374 -1818.603286 -1674.287511
69140    gdb_69141             CC12CN1C(=O)C1NC21       2.68106    1.748800    1.358910   4.6742   72.14 -0.2381 -0.0170  0.2211   981.1660  0.136842 -417.982208 -417.974745 -417.973801 -418.013841  29.499 -1673.623606 -1684.049668 -1693.532584 -1556.973448
69141    gdb_69142             CC12CN1C(=O)C1OC21       2.73727    1.750460    1.373070   3.9750   68.41 -0.2485 -0.0304  0.2181   960.5529  0.124092 -437.863812 -437.856432 -437.855488 -437.895436  28.704 -1611.599989 -1621.189582 -1630.079502 -1501.681748
69142    gdb_69143             CC12CN1C(=O)N1CC21       2.79627    1.762900    1.353190   4.9459   71.49 -0.2451 -0.0064  0.2387   975.6261  0.136726 -417.985402 -417.977972 -417.977028 -418.017006  29.246 -1675.627870 -1686.074640 -1695.557556 -1558.959514
69143    gdb_69144             CC12NC1C(=O)C1CC21       2.64379    1.665850    1.292040   3.7909   75.78 -0.2243 -0.0219  0.2024  1027.6565  0.148677 -401.937108 -401.929535 -401.928591 -401.968820  30.383 -1793.927122 -1805.173338 -1815.249250 -1670.949163
69144    gdb_69145             CC12NC1C(=O)C1NC21       2.67549    1.672910    1.299440   4.2287   72.60 -0.2193 -0.0307  0.1885  1008.7181  0.136728 -417.967234 -417.959679 -417.958735 -417.999016  29.799 -1664.227287 -1674.595618 -1684.078534 -1547.670627
69145    gdb_69146             CC12NC1C(=O)C1OC21       2.72968    1.674300    1.315550   4.3090   68.59 -0.2334 -0.0432  0.1902   987.2190  0.124004 -437.849500 -437.842032 -437.841087 -437.881264  29.003 -1602.619080 -1612.153452 -1621.042745 -1492.788690
69146    gdb_69147             CC12NC1C(=O)N1CC21       2.86290    1.676550    1.306840   4.8318   72.08 -0.2361 -0.0167  0.2194   996.3430  0.136923 -417.982031 -417.974568 -417.973624 -418.013677  29.437 -1673.512537 -1683.938599 -1693.421515 -1556.870537
69147    gdb_69148             CC12OC1C(=N)N1CC21       2.90769    1.686780    1.314370   3.0241   73.83 -0.2455 -0.0126  0.2329   995.7161  0.136664 -417.972498 -417.965047 -417.964103 -418.004103  29.467 -1667.530494 -1677.964086 -1687.447002 -1550.862766
69148    gdb_69149             CC12OC1C(=O)C1CC21       2.71803    1.679940    1.293930   3.4646   71.94 -0.2378 -0.0343  0.2034  1008.2131  0.135858 -421.821766 -421.814251 -421.813306 -421.853486  29.711 -1733.819917 -1744.213976 -1753.696265 -1617.584543
69149    gdb_69150             CC12OC1C(=O)C1NC21       2.75384    1.687670    1.298600   4.2272   68.71 -0.2336 -0.0425  0.1911   990.0779  0.123990 -437.851718 -437.844243 -437.843298 -437.883486  29.071 -1604.010895 -1613.540875 -1622.430167 -1494.183015
69150    gdb_69151             CC12OC1C(=O)C1OC21       2.80727    1.688950    1.312730   3.8878   64.70 -0.2463 -0.0554  0.1909   969.5353  0.111201 -457.732541 -457.725143 -457.724199 -457.764304  28.307 -1541.497194 -1550.186938 -1558.483862 -1438.403740
69151    gdb_69152             CC12OC1C(=O)N1CC21       2.94100    1.692510    1.310270   4.1367   68.46 -0.2466 -0.0296  0.2170   976.8700  0.124141 -437.865855 -437.858464 -437.857520 -437.897500  28.719 -1612.881990 -1622.464680 -1631.354600 -1502.976926
69152    gdb_69153             OC12CC1C(=O)C1CC21       2.60060    1.659210    1.291930   2.5959   71.91 -0.2318 -0.0203  0.2115  1003.9040  0.136424 -421.816498 -421.809109 -421.808165 -421.848028  30.009 -1730.514200 -1740.987325 -1750.470241 -1614.159598
69153    gdb_69154             OC12CC1C(=O)C1NC21       2.66322    1.667950    1.316140   3.1811   68.61 -0.2298 -0.0263  0.2035   976.9029  0.124924 -437.856500 -437.849241 -437.848297 -437.887907  29.236 -1607.011643 -1616.677165 -1625.567085 -1496.957232
69154    gdb_69155             OC12CC1C(=O)C1OC21       2.71036    1.678160    1.333500   3.4855   64.59 -0.2431 -0.0394  0.2038   955.3245  0.112077 -457.737999 -457.730781 -457.729837 -457.769425  28.530 -1544.922138 -1553.724834 -1562.021758 -1441.617214
69155    gdb_69156             OC12CC1C(=O)N1CC21       2.81782    1.670290    1.305910   3.0917   68.14 -0.2475 -0.0168  0.2307   971.5076  0.124744 -437.861672 -437.854431 -437.853487 -437.893085  28.990 -1610.257120 -1619.933936 -1628.823856 -1500.206474
69156    gdb_69157             CC1(C)C(=O)C2CC12O       2.12579    1.696960    1.362670   2.3745   76.04 -0.2334 -0.0079  0.2255  1051.5776  0.156828 -423.020977 -423.011790 -423.010846 -423.054170  35.209 -1858.483993 -1869.605962 -1880.274870 -1729.801977
69157    gdb_69158             CC1(O)C(=O)C2CC12O       2.13078    1.756720    1.428770   1.6209   69.84 -0.2421 -0.0122  0.2298   996.7230  0.133577 -458.950957 -458.942195 -458.941251 -458.983876  33.563 -1678.212580 -1687.823507 -1697.306423 -1562.473565
69158    gdb_69159             CC12CC1C(=O)C2(C)C       2.09397    1.666290    1.350280   3.3054   83.03 -0.2306 -0.0048  0.2258  1101.0282  0.180452 -387.097457 -387.087944 -387.087000 -387.130936  36.459 -2042.809114 -2055.504248 -2067.359148 -1901.191628
69159    gdb_69160             CC12CC1C(=O)C2(C)O       2.12141    1.702480    1.390870   2.5840   76.43 -0.2347 -0.0123  0.2224  1051.9001  0.156728 -423.024738 -423.015415 -423.014471 -423.058205  35.329 -1860.844054 -1871.880682 -1882.549590 -1732.333976
69160    gdb_69161             CC12CN1C(=N)C2(C)O       2.12207    1.767390    1.400160   1.9435   77.22 -0.2442  0.0031  0.2473  1043.0450  0.157171 -419.174412 -419.165027 -419.164082 -419.207849  35.474 -1793.890726 -1804.887821 -1815.556102 -1665.001633
69161    gdb_69162             CC12CN1C(=O)C2(C)C       2.08940    1.741180    1.373270   4.0502   78.70 -0.2376 -0.0054  0.2322  1071.3822  0.168780 -403.145621 -403.136171 -403.135227 -403.179135  35.638 -1924.428286 -1936.273773 -1947.535677 -1789.210137
69162    gdb_69163             CC12CN1C(=O)C2(C)O       2.11870    1.775830    1.405390   3.4278   72.09 -0.2375 -0.0147  0.2228  1024.8577  0.144829 -439.070576 -439.061259 -439.060314 -439.104070  34.660 -1741.003640 -1751.154853 -1761.230138 -1618.887879
69163    gdb_69164             CC12NC1C(=O)C2(C)C       2.13555    1.668320    1.356830   3.8783   79.65 -0.2285 -0.0135  0.2150  1080.5211  0.168694 -403.133806 -403.124355 -403.123411 -403.167291  35.840 -1917.014267 -1928.859127 -1940.121031 -1781.777920
69164    gdb_69165             CC12NC1C(=O)C2(C)O       2.16794    1.703210    1.392310   2.7375   72.95 -0.2338 -0.0208  0.2130  1032.2679  0.144966 -439.060263 -439.051000 -439.050056 -439.093718  34.719 -1734.532140 -1744.717238 -1754.793150 -1612.391906
69165    gdb_69166             CC12OC1C(=O)C2(C)C       2.16219    1.679260    1.355130   3.1842   75.62 -0.2351 -0.0247  0.2103  1063.5981  0.155831 -423.017387 -423.007972 -423.007028 -423.050934  35.194 -1856.231235 -1867.210133 -1877.879041 -1727.771358
69166    gdb_69167             CC12OC1C(=O)C2(C)O       2.20271    1.712040    1.383200   1.8569   68.98 -0.2384 -0.0312  0.2072  1016.8144  0.132081 -458.943096 -458.933872 -458.932928 -458.976569  34.073 -1673.279731 -1682.600750 -1692.083666 -1557.888356
69167    gdb_69168             CC12CC1C(=O)C21CC1       2.17281    1.821800    1.266730   3.4724   81.16 -0.2350 -0.0053  0.2297  1067.1517  0.158498 -385.875558 -385.867157 -385.866212 -385.908232  32.573 -1903.908114 -1915.523933 -1926.192214 -1775.156445
69168    gdb_69169             CC12CC1C(=O)C21CN1       2.14959    1.872210    1.267330   4.7870   77.46 -0.2315 -0.0139  0.2176  1046.3494  0.147008 -401.910560 -401.902258 -401.901314 -401.943215  31.786 -1777.268013 -1788.056775 -1798.132687 -1654.881795
69169    gdb_69170             CC12CC1C(=O)C21CO1       2.17161    1.895130    1.273080   4.0100   73.98 -0.2408 -0.0236  0.2172  1027.0647  0.134303 -421.793128 -421.784887 -421.783943 -421.825818  31.056 -1715.849314 -1725.787802 -1735.270718 -1600.222624
69170    gdb_69171             CC12CN1C(=N)C21CO1       2.17125    1.971460    1.285230   3.4625   75.11 -0.2505 -0.0093  0.2412  1017.6139  0.134881 -417.943035 -417.934838 -417.933894 -417.975609  31.041 -1649.042196 -1659.007667 -1668.490583 -1532.982524
69171    gdb_69172             CC12CN1C(=O)C21CC1       2.17755    1.898170    1.281240   4.2759   76.87 -0.2396 -0.0074  0.2322  1039.3964  0.146834 -401.923519 -401.915226 -401.914282 -401.956122  31.752 -1785.399902 -1796.194312 -1806.270224 -1662.981054
69172    gdb_69173             CC12CN1C(=O)C21CN1       2.15050    1.951130    1.283950   5.3039   73.36 -0.2378 -0.0179  0.2199  1018.6128  0.135310 -417.958134 -417.949941 -417.948997 -417.990719  30.952 -1658.516955 -1668.484935 -1677.967851 -1542.464185
69173    gdb_69174             CC12CN1C(=O)C21CO1       2.16839    1.973260    1.289780   4.5404   69.86 -0.2484 -0.0295  0.2189   999.9391  0.122553 -437.839601 -437.831477 -437.830533 -437.872206  30.235 -1596.407369 -1605.530095 -1614.420015 -1487.104714
69174    gdb_69175             CC12NC1C(=O)C21CC1       2.21162    1.832100    1.256820   3.9846   77.70 -0.2307 -0.0147  0.2160  1051.0135  0.146747 -401.908544 -401.900204 -401.899260 -401.941245  31.937 -1776.002955 -1786.767872 -1796.843784 -1653.645602
69175    gdb_69176             CC12NC1C(=O)C21CN1       2.18981    1.878200    1.258780   5.0930   73.96 -0.2315 -0.0232  0.2083  1030.2076  0.135283 -417.943000 -417.934794 -417.933850 -417.975612  31.144 -1649.020233 -1658.980056 -1668.462972 -1532.984407
69176    gdb_69177             CC12NC1C(=O)C21CO1       2.20934    1.899050    1.265560   4.0091   70.32 -0.2367 -0.0330  0.2037  1011.0069  0.122568 -437.825366 -437.817224 -437.816280 -437.857996  30.427 -1587.474778 -1596.586209 -1605.476129 -1478.187811
69177    gdb_69178             CC12OC1C(=O)C21CC1       2.23959    1.846900    1.248210   3.3621   73.63 -0.2378 -0.0252  0.2126  1035.9069  0.133863 -421.791706 -421.783393 -421.782449 -421.824486  31.312 -1714.956997 -1724.850304 -1734.333220 -1599.386782
69178    gdb_69179             CC12OC1C(=O)C21CN1       2.22121    1.891390    1.250600   4.1759   70.01 -0.2350 -0.0331  0.2019  1014.9885  0.122534 -437.826041 -437.817898 -437.816954 -437.858667  30.447 -1587.898347 -1597.009150 -1605.899070 -1478.608869
69179    gdb_69180             CC12OC1C(=O)C21CO1       2.24357    1.906690    1.257150   2.9371   66.44 -0.2425 -0.0428  0.1997   996.4312  0.109795 -457.707880 -457.699809 -457.698864 -457.740522  29.710 -1526.022194 -1534.289625 -1542.585922 -1423.480321
69180    gdb_69181             OC12CC1C(=O)C21CC1       2.20718    1.861680    1.268170   2.4518   74.30 -0.2379 -0.0093  0.2286  1020.3788  0.134976 -421.797969 -421.789931 -421.788987 -421.830306  31.267 -1718.887086 -1728.952957 -1738.435873 -1603.038884
69181    gdb_69182             OC12CC1C(=O)C21CN1       2.18123    1.913820    1.271300   3.5076   70.52 -0.2366 -0.0193  0.2172   999.6013  0.123670 -437.832384 -437.824496 -437.823552 -437.864611  30.378 -1591.878636 -1601.149454 -1610.039374 -1482.338783
69182    gdb_69183             OC12CC1C(=O)C21CO1       2.20631    1.986990    1.275530   2.7917   67.44 -0.2439 -0.0275  0.2165   975.1186  0.111040 -457.716049 -457.708316 -457.707372 -457.748185  29.524 -1531.148315 -1539.627844 -1547.924768 -1428.288923
69183    gdb_69184              CC12CC1C(=O)C2C#C       1.98888    1.706420    1.156590   3.4963   80.14 -0.2355 -0.0141  0.2214  1114.0491  0.133745 -384.652417 -384.643773 -384.642829 -384.685592  32.766 -1764.227748 -1773.913977 -1783.396893 -1649.161423
69184    gdb_69185              CC12CC1C(=O)C2C#N       1.98487    1.729100    1.166110   5.3351   74.91 -0.2630 -0.0330  0.2300  1086.9220  0.123530 -400.759048 -400.750799 -400.749855 -400.792006  30.632 -1682.535489 -1691.580404 -1700.470324 -1573.710368
69185    gdb_69186              CC12CN1C(=N)C2C#N       2.11008    1.712670    1.168230   3.0862   75.36 -0.2649 -0.0170  0.2479  1077.8851  0.124032 -396.904268 -396.896006 -396.895062 -396.937212  30.649 -1612.787236 -1621.823366 -1630.713286 -1503.593140
69186    gdb_69187              CC12CN1C(=O)C2C#C       2.10481    1.701460    1.166050   3.8914   75.49 -0.2455 -0.0167  0.2289  1085.7556  0.122087 -400.698800 -400.690281 -400.689337 -400.731900  31.889 -1644.729327 -1653.604814 -1662.494734 -1535.993312
69187    gdb_69188              CC12CN1C(=O)C2C#N       2.09815    1.724690    1.175940   4.3876   70.49 -0.2716 -0.0364  0.2352  1058.6197  0.111749 -416.803768 -416.795610 -416.794666 -416.836682  29.829 -1561.993520 -1570.206358 -1578.503282 -1459.518163
69188    gdb_69189              CC12NC1C(=O)C2C#C       1.99622    1.744540    1.142930   4.1853   76.78 -0.2332 -0.0242  0.2089  1099.7960  0.121938 -400.684671 -400.676106 -400.675162 -400.717844  32.140 -1635.863252 -1644.709874 -1653.599794 -1527.173046
69189    gdb_69190              CC12NC1C(=O)C2C#N       1.99247    1.769830    1.154970   6.5277   71.55 -0.2590 -0.0429  0.2161  1071.5055  0.111658 -416.791274 -416.783079 -416.782134 -416.824251  30.051 -1554.153423 -1562.343043 -1570.639339 -1451.717599
69190    gdb_69191              CC12OC1C(=O)C2C#C       2.00391    1.792790    1.148210   3.2781   72.82 -0.2399 -0.0360  0.2039  1077.4678  0.109134 -420.567582 -420.559087 -420.558143 -420.600763  31.428 -1574.659789 -1582.661784 -1590.958708 -1472.712167
69191    gdb_69192              OC12CC1C(=O)C2C#C       2.03892    1.714980    1.157210   3.6818   72.68 -0.2390 -0.0197  0.2194  1067.8207  0.109912 -420.572747 -420.564356 -420.563412 -420.605708  31.677 -1577.900873 -1585.968129 -1594.265053 -1475.815199
69192    gdb_69193              OC12CC1C(=O)C2C#N       2.03384    1.739140    1.167480   4.6771   67.62 -0.2665 -0.0386  0.2279  1040.5915  0.099662 -436.679042 -436.671036 -436.670091 -436.711792  29.544 -1495.997771 -1503.417438 -1511.120738 -1400.157067
69193    gdb_69194              CC12CC1C(=N)N2C=O       2.47385    1.569380    1.126060   5.0813   76.62 -0.2517 -0.0185  0.2332  1102.4316  0.135438 -418.007467 -417.999037 -417.998093 -418.040613  31.205 -1689.473856 -1699.293117 -1708.776033 -1573.773119
69194    gdb_69195              CC12CC1C(=O)C2C=O       1.92306    1.788140    1.191810   2.8630   74.78 -0.2455 -0.0324  0.2131  1086.0279  0.133839 -421.830693 -421.822130 -421.821186 -421.864110  31.500 -1739.421690 -1749.158120 -1758.641036 -1624.251198
69195    gdb_69196              CC12CC1C(=O)N2C=N       2.38055    1.591980    1.132740   5.7222   77.12 -0.2402 -0.0160  0.2241  1107.5801  0.135255 -418.004608 -417.996062 -417.995118 -418.037979  31.407 -1687.679808 -1697.426278 -1706.909194 -1572.120261
69196    gdb_69197              CC12CC1C(=O)N2C=O       2.38416    1.587730    1.128920   6.2972   72.09 -0.2563 -0.0316  0.2248  1089.5014  0.122919 -437.903980 -437.895631 -437.894687 -437.937148  30.424 -1636.805771 -1645.787307 -1654.677227 -1527.856403
69197    gdb_69198              CC12CN1C(=O)C2C=O       1.95909    1.843410    1.209620   2.6512   70.39 -0.2534 -0.0431  0.2103  1055.1127  0.122141 -437.877303 -437.868834 -437.867890 -437.910703  30.654 -1620.065713 -1628.971948 -1637.861868 -1511.261928
69198    gdb_69199              CC12NC1C(=O)C2C=O       2.09817    1.580040    1.089570   5.8291   71.71 -0.2416 -0.0405  0.2011  1124.6251  0.122111 -437.863421 -437.854906 -437.853961 -437.897019  30.974 -1611.354633 -1620.232003 -1629.121296 -1502.675095
69199    gdb_69200              CC12CC1C(=O)C=CC2       2.65894    1.543360    1.158050   3.9466   82.39 -0.2322 -0.0424  0.1898  1107.2135  0.160220 -385.924989 -385.916996 -385.916052 -385.957180  31.611 -1934.926512 -1946.798354 -1957.467262 -1805.871756
69200    gdb_69201              CC12CC1C(=O)C=CN2       2.76491    1.562230    1.175200   5.6121   80.00 -0.2063 -0.0212  0.1851  1076.3696  0.148900 -401.980037 -401.972041 -401.971097 -402.012146  31.553 -1820.865456 -1831.846236 -1841.922148 -1698.136618
69201    gdb_69202              CC12CC=CC(=O)C1N2       2.72504    1.560540    1.161960   4.0373   79.15 -0.2429 -0.0539  0.1890  1084.0163  0.148812 -401.967438 -401.959559 -401.958615 -401.999585  30.804 -1812.959470 -1824.013668 -1834.089580 -1690.254477
69202    gdb_69203              CC12CC=CC(=O)C1O2       2.78585    1.570500    1.157180   4.0694   75.29 -0.2437 -0.0563  0.1874  1070.9114  0.135784 -421.849877 -421.842033 -421.841089 -421.882065  30.232 -1751.459823 -1761.647431 -1771.130347 -1635.518122
69203    gdb_69204              CC12CN1C(=O)C=CC2       2.61686    1.692440    1.216950   4.4290   78.15 -0.2414 -0.0402  0.2012  1051.9244  0.148327 -401.966292 -401.958338 -401.957394 -401.998835  30.774 -1812.240344 -1823.247480 -1833.323392 -1689.783846
69204    gdb_69205              OC12CC1C(=O)C=CC2       2.70017    1.563020    1.166110   4.6646   75.16 -0.2357 -0.0469  0.1888  1057.0120  0.136374 -421.847713 -421.839980 -421.839036 -421.879664  30.547 -1750.101893 -1760.359155 -1769.842071 -1634.011473
69205    gdb_69206              CC12CC1C(=N)NC2=O       2.65860    1.620710    1.173000   0.7900   75.76 -0.2549 -0.0150  0.2399  1060.6452  0.137444 -418.061421 -418.053476 -418.052532 -418.093698  30.666 -1723.330477 -1733.454079 -1742.936995 -1607.084434
69206    gdb_69207              CC12CC1C(=N)OC2=O       2.67814    1.661810    1.198900   2.8836   71.28 -0.2749 -0.0228  0.2520  1032.3511  0.124812 -437.937223 -437.929476 -437.928532 -437.969383  29.502 -1657.666052 -1667.025349 -1675.915269 -1548.084156
69207    gdb_69208              CC12CC1C(=O)CC2=O       2.58331    1.575680    1.162710   2.8033   73.55 -0.2419 -0.0278  0.2141  1069.2994  0.135188 -421.873744 -421.865624 -421.864680 -421.906379  30.960 -1766.436580 -1776.450996 -1785.933912 -1650.775376
69208    gdb_69209              CC12CC1C(=O)NC2=N       2.67321    1.615110    1.168800   1.1711   75.38 -0.2540 -0.0152  0.2388  1058.9238  0.137469 -418.061269 -418.053358 -418.052414 -418.093495  30.643 -1723.235095 -1733.380033 -1742.862949 -1606.957050
69209    gdb_69210              CC12CC1C(=O)NC2=O       2.67632    1.621630    1.174550   2.2619   69.99 -0.2586 -0.0283  0.2303  1039.3809  0.125293 -437.963356 -437.955574 -437.954630 -437.995559  29.640 -1674.064745 -1683.402079 -1692.291999 -1564.509831
69210    gdb_69211              CC12CC1C(=O)OC2=N       2.67633    1.660530    1.193850   2.9978   70.96 -0.2739 -0.0233  0.2506  1031.3300  0.124829 -437.937242 -437.929523 -437.928579 -437.969368  29.485 -1657.677975 -1667.054842 -1675.944762 -1548.074743
69211    gdb_69212              CC12CN1C(=N)NC2=O       2.69909    1.690970    1.205530   1.2695   72.07 -0.2583 -0.0203  0.2381  1022.5563  0.125387 -434.099446 -434.091620 -434.090676 -434.131664  29.846 -1598.587335 -1607.896431 -1616.786351 -1488.681644
69212    gdb_69213              CC12CN1C(=O)CC2=O       2.68717    1.624300    1.171790   2.0371   69.43 -0.2515 -0.0437  0.2079  1038.2305  0.122912 -437.915201 -437.907052 -437.906108 -437.948292  30.274 -1643.847049 -1652.954087 -1661.844007 -1534.849363
69213    gdb_69214              CC12CN1C(=O)NC2=N       2.71974    1.686760    1.202580   2.2372   71.71 -0.2651 -0.0178  0.2473  1020.5447  0.125596 -434.103461 -434.095686 -434.094742 -434.135603  29.748 -1601.106784 -1610.447883 -1619.337803 -1491.153402
69214    gdb_69215              CC12CN1C(=O)NC2=O       2.71637    1.695430    1.207640   1.9876   66.41 -0.2678 -0.0324  0.2355  1001.3454  0.113382 -454.004925 -453.997274 -453.996330 -454.037057  28.745 -1551.545495 -1560.075853 -1568.372777 -1448.323402
69215    gdb_69216              CC12CN1C(=O)OC2=N       2.71280    1.736190    1.226290   2.9051   67.28 -0.2849 -0.0267  0.2583   994.7422  0.112857 -453.977714 -453.970113 -453.969169 -454.009791  28.608 -1534.470348 -1543.032081 -1551.329005 -1431.213742
69216    gdb_69217              CC12NC1C(=N)NC2=O       2.71125    1.637380    1.171390   1.5344   72.36 -0.2509 -0.0216  0.2293  1042.3098  0.125838 -434.096879 -434.089062 -434.088118 -434.129040  29.950 -1596.976520 -1606.291263 -1615.181183 -1487.035060
69217    gdb_69218              CC12NC1C(=N)OC2=O       2.73016    1.679000    1.197200   3.6090   67.84 -0.2670 -0.0303  0.2366  1014.2321  0.113118 -453.971363 -453.963723 -453.962779 -454.003452  28.816 -1530.485038 -1539.022298 -1547.319222 -1427.235963
69218    gdb_69219              CC12NC1C(=O)CC2=O       2.60993    1.600310    1.174340   3.1363   70.11 -0.2480 -0.0338  0.2142  1046.1415  0.123497 -437.910310 -437.902290 -437.901346 -437.942865  30.307 -1640.777903 -1649.965890 -1658.855810 -1531.443872
69219    gdb_69220              CC12NC1C(=O)NC2=N       2.73446    1.629250    1.166770   1.8056   71.93 -0.2504 -0.0223  0.2281  1040.7091  0.125888 -434.096530 -434.088756 -434.087812 -434.128630  29.911 -1596.757519 -1606.099245 -1614.989165 -1486.777781
69220    gdb_69221              CC12NC1C(=O)NC2=O       2.72904    1.636990    1.172190   2.9616   66.55 -0.2601 -0.0358  0.2243  1021.7190  0.113631 -453.997365 -453.989700 -453.988756 -454.029473  28.956 -1546.801527 -1555.323100 -1563.620024 -1443.564374
69221    gdb_69222              CC12NC1C(=O)OC2=N       2.73425    1.675870    1.191760   3.7139   67.48 -0.2669 -0.0314  0.2355  1013.3249  0.113165 -453.971164 -453.963563 -453.962619 -454.003197  28.783 -1530.360164 -1538.921897 -1547.218821 -1427.075948
69222    gdb_69223              CC12OC1C(=N)NC2=N       2.77337    1.639360    1.164960   2.4136   74.21 -0.2526 -0.0222  0.2304  1045.0442  0.125049 -434.077238 -434.069320 -434.068376 -434.109460  30.367 -1584.651615 -1593.902980 -1602.792900 -1474.748434
69223    gdb_69224              CC12OC1C(=N)NC2=O       2.76190    1.648630    1.169360   1.5047   68.67 -0.2641 -0.0359  0.2282  1026.2728  0.112912 -453.978339 -453.970562 -453.969618 -454.010543  29.327 -1534.862541 -1543.313832 -1551.610756 -1431.685629
69224    gdb_69225              CC12OC1C(=N)OC2=O       2.78216    1.690270    1.195110   2.4887   64.20 -0.2833 -0.0454  0.2379   998.2640  0.100232 -473.852158 -473.844579 -473.843634 -473.884264  28.151 -1467.953767 -1475.640752 -1483.344052 -1371.452922
69225    gdb_69226              CC12OC1C(=O)CC2=O       2.66885    1.606010    1.168620   1.6584   66.27 -0.2582 -0.0462  0.2120  1031.7308  0.110600 -457.791291 -457.783298 -457.782354 -457.823966  29.639 -1578.363348 -1586.679724 -1594.976648 -1475.842182
69226    gdb_69227              CC12OC1C(=O)NC2=N       2.78780    1.639110    1.165210   1.8240   68.26 -0.2641 -0.0366  0.2275  1024.6737  0.112944 -453.977838 -453.970099 -453.969155 -454.009983  29.297 -1534.548159 -1543.023296 -1551.320220 -1431.334224
69227    gdb_69228              CC12OC1C(=O)NC2=O       2.77778    1.647680    1.169670   1.9312   62.86 -0.2746 -0.0510  0.2236  1006.2283  0.100675 -473.877395 -473.869763 -473.868819 -473.909554  28.353 -1483.790211 -1491.443938 -1499.147866 -1387.322625
69228    gdb_69229              CC12OC1C(=O)OC2=N       2.78636    1.686550    1.190460   2.6634   63.84 -0.2837 -0.0467  0.2370   997.2298  0.100248 -473.851799 -473.844247 -473.843303 -473.883865  28.132 -1467.728491 -1475.432419 -1483.136347 -1371.202546
69229    gdb_69230              NC12CC1C(=N)OC2=O       2.69388    1.682710    1.202690   2.0499   67.82 -0.2618 -0.0260  0.2358  1005.5609  0.113994 -453.981175 -453.973610 -453.972665 -454.013092  29.075 -1536.642157 -1545.226480 -1553.522776 -1433.285149
69230    gdb_69231              NC12CC1C(=O)NC2=O       2.69209    1.641710    1.179600   1.6259   66.53 -0.2541 -0.0312  0.2229  1012.1361  0.114518 -454.007395 -453.999806 -453.998862 -454.039334  29.178 -1553.095443 -1561.664706 -1569.961630 -1449.752240
69231    gdb_69232              NC12CC1C(=O)OC2=N       2.69825    1.679660    1.197890   2.5170   67.53 -0.2674 -0.0262  0.2412  1004.4344  0.114007 -453.981746 -453.974179 -453.973235 -454.013688  29.051 -1537.000464 -1545.583532 -1553.880456 -1433.659145
69232    gdb_69233              OC12CC1C(=N)NC2=O       2.75586    1.642320    1.186190   1.4789   68.66 -0.2601 -0.0254  0.2347  1008.7258  0.113553 -453.981500 -453.973860 -453.972916 -454.013484  29.508 -1536.846097 -1545.383357 -1553.680281 -1433.531133
69233    gdb_69234              OC12CC1C(=N)OC2=O       2.75656    1.688920    1.212360   1.6901   64.26 -0.2767 -0.0331  0.2435   981.0987  0.100689 -473.856114 -473.848549 -473.847605 -473.888252  28.477 -1470.436192 -1478.131962 -1485.835890 -1373.955428
69234    gdb_69235              OC12CC1C(=O)CC2=O       2.67356    1.606870    1.183210   1.9979   67.37 -0.2524 -0.0392  0.2131  1013.0915  0.111596 -457.796701 -457.789041 -457.788097 -457.828804  29.542 -1581.758171 -1590.283509 -1598.580433 -1478.878071
69235    gdb_69236              OC12CC1C(=O)NC2=N       2.78796    1.633540    1.182130   1.9071   68.39 -0.2515 -0.0254  0.2261  1006.3513  0.113643 -453.983222 -453.975668 -453.974724 -454.015080  29.437 -1537.926668 -1546.517893 -1554.814817 -1434.532637
69236    gdb_69237              OC12CC1C(=O)NC2=O       2.77228    1.644520    1.188310   1.3115   63.02 -0.2617 -0.0391  0.2226   987.3592  0.101359 -473.883184 -473.875703 -473.874758 -473.915099  28.501 -1487.422861 -1495.171342 -1502.874642 -1390.802162
69237    gdb_69238              OC12CC1C(=O)OC2=N       2.78402    1.682310    1.204710   1.6505   64.15 -0.2667 -0.0339  0.2329   979.7255  0.100825 -473.857959 -473.850497 -473.849553 -473.889878  28.406 -1471.593946 -1479.354350 -1487.058278 -1374.975758
69238    gdb_69239              CC12CC1C(=O)CC=C2       2.61104    1.545300    1.174050   3.1780   81.64 -0.2256 -0.0106  0.2150  1105.8585  0.159684 -385.920568 -385.912451 -385.911506 -385.953023  31.964 -1932.152294 -1943.946326 -1954.614606 -1803.263201
69239    gdb_69240              CC12CC1C(=O)NC=C2       2.78758    1.550590    1.172890   3.2079   78.74 -0.2101  0.0008  0.2109  1079.1350  0.149362 -401.995801 -401.987937 -401.986993 -402.027830  31.183 -1830.757507 -1841.821119 -1851.897031 -1707.978469
69240    gdb_69241              CC12CC1C(=O)NC=N2       2.88954    1.573790    1.208030   1.6027   74.81 -0.2385 -0.0140  0.2245  1042.1272  0.137836 -418.055797 -418.048175 -418.047231 -418.087639  29.938 -1719.801366 -1730.127654 -1739.610570 -1603.282357
69241    gdb_69242              CC12CC1C(=O)OC=N2       2.94113    1.583100    1.227560   2.8347   70.50 -0.2611 -0.0210  0.2400  1018.9752  0.124857 -437.925911 -437.918394 -437.917449 -437.957798  28.997 -1650.567671 -1660.071294 -1668.960587 -1540.814464
69242    gdb_69243              CC12CN1C(=O)CC=C2       2.66229    1.698080    1.243990   3.6661   78.08 -0.2366 -0.0016  0.2350  1040.0622  0.148293 -401.968878 -401.960974 -401.960030 -402.001034  30.842 -1813.863083 -1824.901594 -1834.977506 -1691.163738
69243    gdb_69244              CC12CN1C(=O)NC=C2       2.78902    1.671890    1.219250   3.9725   75.13 -0.2179 -0.0068  0.2112  1030.5569  0.137196 -418.034582 -418.026719 -418.025775 -418.066888  30.464 -1706.488763 -1716.663821 -1726.146737 -1590.260918
69244    gdb_69245              CC12NC1C(=O)CC=C2       2.68747    1.564720    1.190340   3.1011   77.90 -0.2277 -0.0182  0.2096  1078.4475  0.148170 -401.960246 -401.952295 -401.951351 -401.992501  31.184 -1808.446425 -1819.455443 -1829.531355 -1685.809204
69245    gdb_69246              CC12NC1C(=O)NC=C2       2.86553    1.568640    1.171070   3.2509   75.30 -0.2164 -0.0083  0.2082  1059.3544  0.137831 -418.034598 -418.026880 -418.025936 -418.066516  30.382 -1706.498803 -1716.764850 -1726.247766 -1590.027485
69246    gdb_69247              CC12OC1C(=O)CC=C2       2.75018    1.578190    1.192510   2.7950   74.11 -0.2417 -0.0319  0.2098  1059.6806  0.135275 -421.844054 -421.836150 -421.835206 -421.876330  30.536 -1747.805838 -1757.955796 -1767.438712 -1631.919358
69247    gdb_69248              CC12OC1C(=O)NC=C2       2.93900    1.581940    1.171940   3.6219   71.74 -0.2276 -0.0209  0.2067  1041.1177  0.125000 -437.919510 -437.911865 -437.910921 -437.951422  29.672 -1646.550986 -1655.974288 -1664.864208 -1536.813467
69248    gdb_69249              OC12CC1C(=O)CC=C2       2.65505    1.564990    1.182440   4.1362   74.08 -0.2285 -0.0155  0.2130  1055.3045  0.135679 -421.841963 -421.834068 -421.833123 -421.874221  30.970 -1746.493716 -1756.649322 -1766.131611 -1630.595942
69249    gdb_69250              OC12CC1C(=O)NC=C2       2.84565    1.560020    1.176360   3.1024   71.74 -0.2158 -0.0052  0.2106  1030.3041  0.125797 -437.920039 -437.912567 -437.911622 -437.951688  29.871 -1646.882938 -1656.414800 -1665.304092 -1536.980384
69250    gdb_69251               CC12CC1C(=N)OCC2       2.66130    1.526170    1.152390   3.3619   80.98 -0.2495  0.0222  0.2717  1125.7057  0.172586 -403.161783 -403.153530 -403.152586 -403.194591  32.349 -1934.570086 -1947.166702 -1958.428606 -1798.908916
69251    gdb_69252               CC12CC1C(=N)OCO2       2.85247    1.561030    1.196840   2.3743   73.78 -0.2583  0.0135  0.2718  1064.0556  0.148385 -439.088043 -439.080081 -439.079136 -439.120467  30.879 -1751.964340 -1762.965828 -1773.041112 -1629.177144
69252    gdb_69253               CC12CC1C(=O)CCC2       2.47501    1.503540    1.138400   3.4350   82.90 -0.2292 -0.0047  0.2244  1157.4817  0.183890 -387.124084 -387.115703 -387.114759 -387.156765  33.241 -2059.517796 -2072.923271 -2084.778171 -1917.399558
69253    gdb_69254               CC12CC1C(=O)CCO2       2.62800    1.536300    1.178790   2.1929   76.36 -0.2362 -0.0146  0.2216  1096.7841  0.159252 -423.043726 -423.035504 -423.034559 -423.076369  32.024 -1872.759195 -1884.486711 -1895.154991 -1743.732049
69254    gdb_69255               CC12CC1C(=O)CNC2       2.52116    1.523730    1.151960   3.1322   79.45 -0.2117 -0.0103  0.2014  1128.2092  0.172701 -403.159120 -403.150829 -403.149885 -403.191758  32.608 -1932.899030 -1945.471800 -1956.733704 -1797.131183
69255    gdb_69256               CC12CC1C(=O)COC2       2.55960    1.548540    1.156490   3.4254   75.96 -0.2294 -0.0167  0.2127  1106.7672  0.159625 -423.036037 -423.027816 -423.026871 -423.068806  31.763 -1867.934278 -1879.662421 -1890.330702 -1738.986199
69256    gdb_69257               CC12CC1C(=O)NCC2       2.58147    1.515840    1.152980   4.0732   79.59 -0.2322  0.0319  0.2641  1128.2253  0.173221 -403.194243 -403.185995 -403.185050 -403.226694  32.627 -1954.939029 -1967.538782 -1978.800058 -1819.053837
69257    gdb_69258               CC12CC1C(=O)OCC2       2.67168    1.535850    1.147750   4.6744   75.43 -0.2530  0.0086  0.2616  1105.8479  0.160310 -423.062897 -423.054771 -423.053826 -423.095596  31.468 -1884.789170 -1896.576927 -1907.245207 -1755.797165
69258    gdb_69259               CC12CC1C(=O)OCO2       2.87377    1.567250    1.194450   3.9306   68.36 -0.2623 -0.0011  0.2612  1043.8978  0.136142 -458.988749 -458.980916 -458.979971 -459.021086  29.973 -1701.927400 -1712.121283 -1721.603572 -1585.823175
69259    gdb_69260               CC12CCCC(=O)C1N2       2.53423    1.516190    1.141390   3.5137   79.65 -0.2405 -0.0196  0.2209  1135.0040  0.172523 -403.166155 -403.157912 -403.156968 -403.198735  32.403 -1937.313556 -1949.916447 -1961.178351 -1801.509313
69260    gdb_69261               CC12CCCC(=O)C1O2       2.59918    1.526990    1.152270   3.2866   75.71 -0.2415 -0.0248  0.2168  1114.3778  0.159569 -423.052087 -423.043878 -423.042934 -423.084680  31.823 -1878.005798 -1889.741471 -1900.410379 -1748.947277
69261    gdb_69262               CC12CCNC(=O)C1N2       2.64424    1.530000    1.154790   4.4285   76.19 -0.2431  0.0146  0.2578  1106.1232  0.161750 -419.235790 -419.227634 -419.226690 -419.268240  31.844 -1832.405974 -1844.174277 -1854.843185 -1702.897529
69262    gdb_69263               CC12CCNC(=O)C1O2       2.72380    1.540150    1.159700   4.1159   72.39 -0.2430  0.0089  0.2519  1087.2824  0.148860 -439.121657 -439.113578 -439.112634 -439.154027  31.240 -1773.057427 -1783.985497 -1794.061409 -1650.236346
69263    gdb_69264               CC12CCOC(=N)C1N2       2.74048    1.536290    1.156230   3.7260   77.70 -0.2505  0.0062  0.2567  1102.9980  0.161329 -419.204477 -419.196377 -419.195433 -419.237045  31.478 -1812.756784 -1824.560229 -1835.229137 -1683.322385
69264    gdb_69265               CC12CCOC(=N)C1O2       2.78594    1.549930    1.149040   3.9313   73.87 -0.2643  0.0003  0.2647  1090.3306  0.148266 -439.088043 -439.079990 -439.079046 -439.120582  30.930 -1751.964340 -1762.908724 -1772.984636 -1629.249307
69265    gdb_69266               CC12CCOC(=O)C1N2       2.74678    1.542980    1.147310   4.5785   72.17 -0.2623 -0.0090  0.2534  1085.9401  0.148903 -439.103628 -439.095593 -439.094649 -439.136349  30.663 -1761.744068 -1772.699747 -1782.775659 -1639.143242
69266    gdb_69267               CC12CCOC(=O)C1O2       2.79703    1.555960    1.143430   5.0889   68.35 -0.2639 -0.0146  0.2493  1072.0751  0.135946 -458.986216 -458.978253 -458.977309 -459.018779  30.088 -1700.337919 -1710.450227 -1719.933143 -1584.375511
69267    gdb_69268               CC12CN1C(=O)CCC2       2.52973    1.621160    1.200400   4.0415   79.20 -0.2377  0.0066  0.2442  1097.7540  0.172221 -403.173223 -403.165000 -403.164056 -403.205726  32.297 -1941.748789 -1954.364230 -1965.626134 -1805.896228
69268    gdb_69269               CC12CN1C(=O)CNC2       2.58470    1.640400    1.217120   3.5647   76.03 -0.2209  0.0011  0.2221  1068.3224  0.161019 -419.208610 -419.200488 -419.199544 -419.241039  31.660 -1815.350279 -1827.139918 -1837.808826 -1685.828656
69269    gdb_69270               CC12CN1C(=O)COC2       2.62081    1.648970    1.220610   3.7783   72.68 -0.2382 -0.0095  0.2287  1051.2176  0.147978 -439.085498 -439.077441 -439.076497 -439.118054  30.821 -1750.367330 -1761.309204 -1771.385116 -1627.662965
69270    gdb_69271               CC12CN1C(=O)NCC2       2.58465    1.689050    1.210170   4.6887   75.81 -0.2392  0.0457  0.2848  1063.7767  0.161363 -419.237095 -419.228999 -419.228054 -419.269388  31.732 -1833.224873 -1845.030827 -1855.699108 -1703.617909
69271    gdb_69272               CC12CN1C(=O)OCC2       2.66921    1.617440    1.210720   5.4398   72.27 -0.2558  0.0113  0.2671  1058.8041  0.148298 -439.104128 -439.096113 -439.095169 -439.136741  30.677 -1762.057822 -1773.026052 -1783.101964 -1639.389225
69272    gdb_69273               CC12CNCC(=O)C1N2       2.58243    1.535710    1.154070   2.7976   76.13 -0.2219 -0.0255  0.1964  1106.2798  0.161274 -419.200473 -419.192305 -419.191361 -419.233027  31.803 -1810.244238 -1822.005012 -1832.673920 -1680.801054
69273    gdb_69274               CC12CNCC(=O)C1O2       2.66004    1.543250    1.168360   3.0230   72.41 -0.2235 -0.0300  0.1935  1084.5415  0.148326 -439.085898 -439.077770 -439.076826 -439.118430  31.248 -1750.618333 -1761.515654 -1771.591566 -1627.898908
69274    gdb_69275               CC12COCC(=O)C1N2       2.62799    1.559530    1.157250   2.8670   72.80 -0.2412 -0.0318  0.2093  1085.1750  0.148275 -439.076602 -439.068542 -439.067598 -439.109125  30.919 -1744.785009 -1755.725001 -1765.800913 -1622.059937
69275    gdb_69276               CC12COCC(=O)C1O2       2.70566    1.565880    1.166460   2.9517   68.91 -0.2428 -0.0369  0.2059  1065.7591  0.135294 -458.961453 -458.953405 -458.952461 -458.994014  30.405 -1684.798914 -1694.857883 -1704.340799 -1568.835251
69276    gdb_69277               OC12CC1C(=N)OCC2       2.69651    1.548950    1.160810   3.8806   73.78 -0.2500  0.0185  0.2685  1075.0193  0.148717 -439.084742 -439.076737 -439.075792 -439.117369  31.292 -1749.892933 -1760.867438 -1770.942722 -1627.233121
69277    gdb_69278               OC12CC1C(=O)CCC2       2.50920    1.523440    1.145930   4.2721   75.63 -0.2319 -0.0087  0.2232  1107.3339  0.159974 -423.047064 -423.038906 -423.037962 -423.079595  32.208 -1874.853820 -1886.621496 -1897.290404 -1745.756393
69278    gdb_69279               OC12CC1C(=O)CNC2       2.57950    1.530480    1.156580   2.9740   72.49 -0.2149 -0.0133  0.2017  1079.6876  0.148420 -439.080854 -439.072537 -439.071593 -439.113881  31.804 -1747.453178 -1758.231900 -1768.307812 -1625.044370
69279    gdb_69280               OC12CC1C(=O)COC2       2.62417    1.555180    1.159820   3.5539   68.93 -0.2319 -0.0202  0.2117  1058.8158  0.135378 -458.956365 -458.948153 -458.947209 -458.989391  30.936 -1681.606148 -1691.562206 -1701.045122 -1565.934277
69280    gdb_69281               OC12CC1C(=O)NCC2       2.61927    1.534690    1.161640   5.0099   72.34 -0.2350  0.0259  0.2609  1077.2274  0.149430 -439.116862 -439.108889 -439.107945 -439.149055  31.523 -1770.048522 -1781.043107 -1791.119019 -1647.116371
69281    gdb_69282               OC12CC1C(=O)OCC2       2.70425    1.561270    1.158180   5.0242   68.34 -0.2552  0.0048  0.2600  1054.3340  0.136427 -458.985676 -458.977801 -458.976857 -459.018224  30.397 -1699.999065 -1710.166593 -1719.649509 -1584.027244
69282    gdb_69283              CC12CC1C(=CC2)C#C       3.82045    1.115190    0.984460   0.9015   91.32 -0.2184 -0.0167  0.2017  1256.7996  0.158639 -348.732610 -348.724153 -348.723209 -348.765186  33.480 -1950.882810 -1962.464116 -1973.133025 -1822.325669
69283    gdb_69284              CC12CC1C(=CC2)C#N       3.83865    1.115810    0.986170   4.7495   84.56 -0.2494 -0.0413  0.2081  1228.8081  0.148522 -364.838744 -364.830681 -364.829737 -364.871135  31.259 -1868.878679 -1879.818044 -1889.893956 -1746.582823
69284    gdb_69285              CC12CC=C(C#C)C1N2       3.96772    1.117900    0.982990   1.5595   87.55 -0.2235 -0.0281  0.1954  1236.9930  0.147289 -364.775956 -364.767617 -364.766673 -364.808489  32.660 -1829.478644 -1840.244816 -1850.320728 -1707.271894
69285    gdb_69286              CC12CC=C(C#C)C1O2       4.08225    1.120890    0.981640   1.9438   83.85 -0.2306 -0.0299  0.2007  1223.1126  0.134277 -384.658414 -384.650128 -384.649184 -384.690936  32.098 -1767.990920 -1777.901797 -1787.384713 -1652.514831
69286    gdb_69287              CC12CC=C(C#N)C1N2       3.98978    1.117840    0.984170   4.5564   80.86 -0.2499 -0.0531  0.1967  1209.6164  0.137102 -380.880938 -380.872989 -380.872045 -380.913284  30.465 -1746.751623 -1756.873343 -1766.356259 -1630.804902
69287    gdb_69288              CC12CC=C(C#N)C1O2       4.10960    1.120620    0.982920   4.9882   77.14 -0.2660 -0.0552  0.2107  1195.5770  0.124119 -400.763341 -400.755447 -400.754503 -400.795674  29.887 -1685.229385 -1694.497066 -1703.386986 -1576.012071
69288    gdb_69289              CC12CN1C(=NC2)C#C       3.91400    1.201730    1.053200   1.8929   82.42 -0.2424 -0.0370  0.2053  1166.2682  0.135455 -380.825918 -380.817754 -380.816809 -380.858344  31.446 -1712.226077 -1722.212883 -1731.695172 -1596.329558
69289    gdb_69290              CC12CN1C(=NC2)C#N       3.92399    1.202780    1.055470   5.5021   76.09 -0.2661 -0.0636  0.2025  1140.2241  0.125089 -396.927380 -396.919570 -396.918626 -396.959616  29.453 -1627.290224 -1636.609988 -1645.499908 -1517.651852
69290    gdb_69291              OC12CC1C(=CC2)C#C       3.90611    1.122870    0.988470   1.7117   83.92 -0.2218 -0.0199  0.2019  1204.1980  0.134882 -384.654632 -384.646457 -384.645512 -384.686937  32.387 -1765.617681 -1775.598211 -1785.080500 -1650.005423
69291    gdb_69292              OC12CC1C(=CC2)C#N       3.92555    1.123420    0.990120   5.1988   77.28 -0.2528 -0.0446  0.2082  1176.4170  0.124720 -400.760365 -400.752578 -400.751634 -400.792488  30.175 -1683.361918 -1692.696742 -1701.586662 -1574.012828
69292    gdb_69293              CC12CC1C(C#C)C2=O       3.07408    1.328110    1.051670   3.1460   80.27 -0.2348 -0.0142  0.2206  1156.3099  0.133689 -384.652269 -384.643498 -384.642553 -384.685659  32.832 -1764.134877 -1773.741412 -1783.223701 -1649.203466
69293    gdb_69294              CC12CC1C(C#N)C2=O       3.07541    1.338880    1.057070   5.2847   74.98 -0.2622 -0.0332  0.2290  1127.9947  0.123456 -400.758992 -400.750605 -400.749660 -400.792177  30.710 -1682.500349 -1691.458667 -1700.347960 -1573.817672
69294    gdb_69295              CC12CN1C(C#C)C2=O       3.10649    1.373630    1.072550   2.0620   77.19 -0.2402 -0.0279  0.2123  1120.6993  0.121858 -400.689047 -400.680415 -400.679471 -400.722305  31.964 -1638.609232 -1647.413810 -1656.303730 -1529.972364
69295    gdb_69296              CC12CN1C(C#N)C2=O       3.10546    1.386080    1.079370   4.0874   71.86 -0.2665 -0.0483  0.2183  1092.4221  0.111504 -416.793214 -416.784948 -416.784003 -416.826276  29.919 -1555.370790 -1563.515857 -1571.812154 -1452.988304
69296    gdb_69297              CC12NC1C(C#C)C2=O       3.13305    1.323670    1.046900   3.8842   77.05 -0.2321 -0.0231  0.2090  1145.1996  0.121937 -400.684802 -400.676134 -400.675189 -400.718112  32.188 -1635.945456 -1644.727444 -1653.616737 -1527.341218
69297    gdb_69298              CC12OC1C(C#C)C2=O       3.16285    1.337180    1.058800   2.8842   73.23 -0.2388 -0.0346  0.2042  1123.2332  0.109108 -420.568164 -420.559560 -420.558616 -420.601510  31.482 -1575.025000 -1582.958596 -1591.255520 -1473.180916
69298    gdb_69299              OC12CC1C(C#C)C2=O       3.06965    1.351410    1.063230   3.0992   72.78 -0.2349 -0.0202  0.2148  1101.8115  0.109882 -420.571469 -420.562995 -420.562051 -420.604522  31.723 -1577.098917 -1585.114089 -1593.411013 -1475.070974
69299    gdb_69300             CC1(C)C2CC2(O)C1=O       2.45411    1.540800    1.238920   2.4553   76.61 -0.2385 -0.0106  0.2279  1094.2183  0.156869 -423.021177 -423.011910 -423.010966 -423.054640  35.213 -1858.609494 -1869.681263 -1880.350171 -1730.096906
69300    gdb_69301             CC1(O)C2CC2(O)C1=O       2.56450    1.583300    1.228580   1.8021   69.89 -0.2456 -0.0161  0.2296  1046.4728  0.133374 -458.947831 -458.938985 -458.938041 -458.980892  33.789 -1676.250987 -1685.809204 -1695.292120 -1560.601078
69301    gdb_69302             CC12CC1C(C)(C)C2=O       2.38786    1.491150    1.261780   2.9633   83.43 -0.2295 -0.0050  0.2245  1144.4484  0.180239 -387.098901 -387.089174 -387.088230 -387.132801  36.603 -2043.715237 -2056.276084 -2068.130985 -1902.361932
69302    gdb_69303             CC12CC1C(C)(O)C2=O       2.43399    1.518930    1.265480   2.0591   76.35 -0.2250 -0.0111  0.2138  1098.5330  0.156608 -423.026157 -423.016683 -423.015738 -423.059888  35.426 -1861.734489 -1872.676364 -1883.344644 -1733.390074
69303    gdb_69304             CC12CN1C(C)(C)C2=O       2.37578    1.554960    1.304260   1.8466   80.11 -0.2339 -0.0176  0.2164  1105.4968  0.168271 -403.139479 -403.129829 -403.128885 -403.173397  35.896 -1920.574126 -1932.294111 -1943.556015 -1785.609490
69304    gdb_69305             CC12NC1C(C)(C)C2=O       2.41868    1.501060    1.265250   3.5234   80.05 -0.2278 -0.0125  0.2153  1125.1021  0.168551 -403.135031 -403.125418 -403.124474 -403.168826  35.955 -1917.782966 -1929.526169 -1940.788073 -1782.741146
69305    gdb_69306             CC12NC1C(C)(O)C2=O       2.45703    1.509970    1.280270   3.0886   72.86 -0.2263 -0.0214  0.2048  1080.4024  0.144363 -439.056601 -439.046975 -439.046031 -439.090783  35.041 -1732.234202 -1742.191515 -1752.267427 -1610.550167
69306    gdb_69307             CC12OC1C(C)(C)C2=O       2.45440    1.496630    1.270970   2.7050   76.07 -0.2340 -0.0234  0.2106  1109.1078  0.155690 -423.018825 -423.009255 -423.008311 -423.052667  35.308 -1857.133593 -1868.015227 -1878.684135 -1728.858831
69307    gdb_69308             CC12OC1C(C)(O)C2=O       2.49780    1.505280    1.285850   2.6806   68.96 -0.2320 -0.0313  0.2007  1064.7322  0.131655 -458.939932 -458.930427 -458.929483 -458.973966  34.308 -1671.294293 -1680.438982 -1689.921898 -1556.254950
69308    gdb_69309             CC1(C)C=CC2(O)CC12       2.86037    1.331690    1.265660   1.2259   83.46 -0.2276  0.0195  0.2471  1135.2044  0.181294 -387.088893 -387.079894 -387.078950 -387.121582  36.079 -2037.435127 -2050.452801 -2062.307701 -1895.321909
69309    gdb_69310             CC1(O)C=CC2(O)CC12       2.94951    1.339330    1.275190   2.4291   76.45 -0.2336  0.0087  0.2423  1090.7699  0.157298 -423.014604 -423.005721 -423.004777 -423.047285  35.116 -1854.484878 -1865.797610 -1876.466518 -1725.481578
69310    gdb_69311             CC12CC1C(C)(C)C=C2       2.81705    1.319080    1.255900   0.1918   91.02 -0.2238  0.0239  0.2476  1187.5318  0.204962 -351.167314 -351.158027 -351.157082 -351.200281  37.204 -2222.978243 -2237.592928 -2250.633192 -2067.924534
69311    gdb_69312             CC12CC1C(C)(O)C=C2       2.90047    1.328130    1.267160   1.2456   83.92 -0.2277  0.0147  0.2424  1141.0024  0.181219 -387.093192 -387.084119 -387.083175 -387.126048  36.101 -2040.132788 -2053.104026 -2064.958927 -1898.124364
69312    gdb_69313             CC12NC1C(C)(C)C=C2       2.88762    1.328840    1.263290   1.5493   87.49 -0.2263  0.0187  0.2450  1165.2484  0.193572 -367.208661 -367.199530 -367.198586 -367.241512  36.382 -2100.319686 -2114.143082 -2126.590978 -1951.570560
69313    gdb_69314             CC12NC1C(C)(O)C=C2       3.00969    1.338850    1.269420   2.7082   79.91 -0.2309  0.0076  0.2384  1117.5577  0.170359 -403.138999 -403.130278 -403.129334 -403.171563  34.800 -1920.272921 -1932.575863 -1943.837767 -1784.458638
69314    gdb_69315             CC12OC1C(C)(C)C=C2       2.95194    1.333870    1.268770   1.7559   83.38 -0.2411  0.0061  0.2472  1146.6119  0.180734 -387.094875 -387.085778 -387.084834 -387.127778  35.758 -2041.188886 -2054.145064 -2065.999964 -1899.209954
69315    gdb_69316             CC12OC1C(C)(O)C=C2       3.03219    1.340600    1.278690   3.0655   76.22 -0.2463 -0.0024  0.2439  1102.1515  0.156771 -423.015456 -423.006491 -423.005547 -423.048341  34.764 -1855.019515 -1866.280792 -1876.949700 -1726.144227
69316    gdb_69317              CC1(C)CCC2(O)CC12       2.69079    1.312220    1.243510   1.2124   84.64 -0.2492  0.0815  0.3307  1177.2323  0.205485 -388.300162 -388.290975 -388.290031 -388.332956  37.338 -2169.665706 -2184.342514 -2197.383406 -2014.247414
69317    gdb_69318              CC1(C)OCC2(O)CC12       2.82344    1.359760    1.277940   1.2021   77.89 -0.2467  0.0728  0.3194  1120.1122  0.181013 -424.225502 -424.216411 -424.215466 -424.258335  36.061 -1986.482651 -1999.441967 -2011.296239 -1844.203770
69318    gdb_69319              CC1(O)CCC2(O)CC12       2.78323    1.328500    1.257440   2.3764   77.78 -0.2504  0.0714  0.3218  1130.0608  0.181530 -424.228167 -424.219151 -424.218207 -424.260894  36.333 -1988.154962 -2001.161342 -2013.016242 -1845.809566
69319    gdb_69320              CC12CC1C(C)(C)CC2       2.65534    1.298660    1.232540   0.1519   91.96 -0.2526  0.0804  0.3330  1230.2826  0.229096 -352.377119 -352.367643 -352.366699 -352.410175  38.472 -2354.290149 -2370.563340 -2384.790224 -2185.921326
69320    gdb_69321              CC12CC1C(C)(C)CO2       2.75905    1.347620    1.267850   1.2661   84.81 -0.2237  0.0835  0.3072  1172.2534  0.204802 -388.296149 -388.286808 -388.285864 -388.329242  37.125 -2167.147512 -2181.727684 -2194.768576 -2011.916846
69321    gdb_69322              CC12CC1C(C)(C)OC2       2.78674    1.347110    1.267570   1.4773   85.17 -0.2434  0.0846  0.3281  1171.8474  0.204689 -388.304103 -388.294713 -388.293769 -388.337235  37.171 -2172.138719 -2186.688142 -2199.729034 -2016.932525
69322    gdb_69323              CC12CC1C(C)(O)CC2       2.71535    1.306230    1.240450   1.4118   84.92 -0.2516  0.0742  0.3259  1183.8597  0.205349 -388.304674 -388.295384 -388.294440 -388.337679  37.393 -2172.497026 -2187.109201 -2200.150093 -2017.211139
69323    gdb_69324              CC12CC1C(C)(O)CO2       2.82783    1.349640    1.273150   1.2805   77.85 -0.2273  0.0688  0.2961  1128.6062  0.181035 -424.222230 -424.213096 -424.212152 -424.255240  36.038 -1984.429442 -1997.361775 -2009.216675 -1842.261630
69324    gdb_69325              CC12CCC(C)(C)C1O2       2.77969    1.310320    1.242360   1.7398   84.70 -0.2496  0.0821  0.3317  1190.9497  0.204596 -388.309297 -388.299845 -388.298900 -388.342560  37.230 -2175.398000 -2189.908519 -2202.948783 -2020.274011
69325    gdb_69326              CC12CCC(C)(O)C1N2       2.78466    1.311090    1.244670   2.9083   81.19 -0.2389  0.0668  0.3057  1162.5323  0.193895 -404.349372 -404.340150 -404.339206 -404.382437  36.620 -2051.941252 -2065.706917 -2078.154813 -1903.070390
69326    gdb_69327              CC12CCC(C)(O)C1O2       2.84794    1.318690    1.254520   2.9465   77.60 -0.2503  0.0704  0.3207  1142.8130  0.180944 -424.233868 -424.224665 -424.223720 -424.266923  36.079 -1991.732391 -2004.621426 -2016.475699 -1849.592818
69327    gdb_69328              CC12COC(C)(C)C1N2       2.86563    1.348540    1.273690   1.3096   81.41 -0.2419  0.0814  0.3233  1150.1120  0.193433 -404.349017 -404.339741 -404.338797 -404.382128  36.289 -2051.718487 -2065.450266 -2077.898162 -1902.876489
69328    gdb_69329              CC12COC(C)(C)C1O2       2.90779    1.349310    1.275900   2.2804   78.10 -0.2482  0.0864  0.3345  1137.2972  0.180261 -424.231234 -424.221923 -424.220979 -424.264529  35.817 -1990.079533 -2002.900796 -2014.755696 -1848.090561
69329    gdb_69330             CC1(CC2(O)CC12)C#C       2.71388    1.346130    1.092690   1.7312   81.71 -0.2478  0.0550  0.3028  1167.8372  0.156541 -385.823808 -385.814659 -385.813715 -385.856957  35.845 -1871.434523 -1882.580966 -1893.249874 -1742.980921
69330    gdb_69331             CC1(CC2(O)CC12)C#N       2.74141    1.349640    1.098460   5.1845   76.26 -0.2706  0.0366  0.3072  1141.4820  0.146439 -401.932339 -401.923571 -401.922627 -401.965292  33.651 -1790.934531 -1801.430874 -1811.506786 -1668.735311
69331    gdb_69332             CC12CC(C)(C#C)C1N2       3.04649    1.276440    1.086800   1.4614   85.60 -0.2466  0.0459  0.2925  1198.6581  0.169033 -365.949034 -365.939784 -365.938840 -365.982352  35.959 -1937.744027 -1949.715644 -1960.977548 -1802.658909
69332    gdb_69333             CC12CC(C)(C#C)C1O2       3.14729    1.263790    1.083760   2.2078   82.11 -0.2431  0.0488  0.2919  1188.5874  0.155921 -385.828559 -385.819324 -385.818380 -385.861913  35.530 -1874.415819 -1885.508295 -1896.177203 -1746.090856
69333    gdb_69334             CC12CC(C)(C#N)C1N2       3.06424    1.281090    1.092820   4.1797   80.12 -0.2666  0.0267  0.2933  1172.3511  0.158809 -382.057093 -382.048198 -382.047254 -382.090261  33.844 -1856.947851 -1868.253053 -1878.921961 -1728.145981
69334    gdb_69335             CC12CC(C)(C#N)C1O2       3.15450    1.273060    1.091850   5.4745   76.64 -0.2672  0.0290  0.2962  1160.7029  0.145765 -401.936886 -401.928023 -401.927078 -401.970057  33.375 -1793.787815 -1804.224544 -1814.299829 -1671.725392
69335    gdb_69336             CC12CC(N)(C#N)C1N2       3.15383    1.275580    1.095930   3.2376   76.87 -0.2672  0.0186  0.2859  1150.5589  0.147809 -398.100675 -398.091874 -398.090930 -398.133797  33.440 -1735.691777 -1746.166784 -1756.242696 -1613.238415
69336    gdb_69337             CC12CC(N)(C#N)C1O2       3.23767    1.271480    1.096830   4.4797   73.29 -0.2670  0.0235  0.2905  1137.6565  0.134886 -417.980655 -417.971914 -417.970970 -418.013740  32.910 -1672.649085 -1682.273190 -1691.756106 -1556.910070
69337    gdb_69338             CC12CC(O)(C#C)C1N2       3.20812    1.263530    1.092570   2.1146   78.64 -0.2466  0.0228  0.2694  1159.3201  0.145151 -401.872152 -401.863107 -401.862163 -401.905377  34.834 -1753.166647 -1763.489170 -1773.565082 -1631.138109
69338    gdb_69339             CC12CC(O)(C#C)C1O2       3.30579    1.255360    1.091770   1.6734   75.14 -0.2477  0.0268  0.2745  1147.8942  0.132082 -421.751941 -421.742903 -421.741959 -421.785213  34.394 -1690.004101 -1699.442464 -1708.925380 -1574.742621
69339    gdb_69340             CC12CC(O)(C#N)C1N2       3.21608    1.270560    1.099520   3.6402   73.29 -0.2682  0.0025  0.2707  1132.6183  0.134772 -417.977960 -417.969279 -417.968335 -418.011006  32.786 -1670.957948 -1680.619704 -1690.102620 -1555.194460
69340    gdb_69341             CC12CC(O)(C#N)C1O2       3.30106    1.267340    1.101040   4.6506   69.76 -0.2723  0.0063  0.2785  1119.4218  0.121792 -437.857815 -437.849168 -437.848224 -437.890854  32.295 -1607.836818 -1616.631356 -1625.521276 -1498.806502
69341    gdb_69342             CC12CC1C(C)(C2)C#C       2.62392    1.355950    1.087890   0.6926   88.99 -0.2441  0.0572  0.3013  1216.5640  0.180288 -349.902191 -349.892783 -349.891839 -349.935573  36.927 -2056.953794 -2069.715445 -2081.570345 -1915.531463
69342    gdb_69343             CC12CC1C(C)(C2)C#N       2.64740    1.360990    1.094210   4.0506   83.52 -0.2662  0.0389  0.3052  1189.7579  0.170230 -366.011297 -366.002277 -366.001333 -366.044478  34.728 -1976.814620 -1988.930564 -2000.192468 -1841.643534
69343    gdb_69344             CC12CC1C(C)(N2)C#N       2.69539    1.392380    1.119690   4.7861   80.10 -0.2458  0.0297  0.2755  1156.5540  0.158513 -382.049605 -382.040706 -382.039762 -382.082649  34.220 -1852.249063 -1863.551755 -1874.220663 -1723.369382
69344    gdb_69345             CC12CC1C(C)(O2)C#C       2.62582    1.469170    1.150480   1.5600   81.80 -0.2357  0.0318  0.2675  1141.7192  0.155821 -385.823503 -385.814300 -385.813356 -385.856750  35.614 -1871.243133 -1882.355690 -1893.024598 -1742.851027
69345    gdb_69346             CC12CC1C(C)(O2)C#N       2.63742    1.480750    1.158860   4.0906   76.47 -0.2571  0.0127  0.2697  1114.9873  0.145537 -401.930208 -401.921355 -401.920410 -401.963285  33.550 -1789.597310 -1800.040314 -1810.115599 -1667.475901
69346    gdb_69347             CC12CC1C(N)(C2)C#N       2.74253    1.342490    1.096780   2.9968   80.41 -0.2634  0.0296  0.2930  1168.3958  0.159352 -382.056753 -382.047852 -382.046908 -382.089876  34.240 -1856.734498 -1868.035935 -1878.704843 -1727.904390
69347    gdb_69348             CC12CC1C(O)(C2)C#C       2.77583    1.338750    1.090120   1.2418   82.06 -0.2495  0.0349  0.2844  1176.1342  0.156651 -385.828723 -385.819574 -385.818630 -385.861976  35.670 -1874.518730 -1885.665173 -1896.334081 -1746.130389
69348    gdb_69349             CC12CC1C(O)(C2)C#N       2.77824    1.350370    1.098580   3.4179   76.69 -0.2716  0.0153  0.2869  1148.0110  0.146443 -401.935607 -401.926847 -401.925903 -401.968654  33.527 -1792.985231 -1803.486594 -1813.562506 -1670.844996
69349    gdb_69350             CC12CN1C(C)(C2)C#C       2.64624    1.423010    1.129770   1.8031   85.37 -0.2314  0.0447  0.2761  1169.1766  0.168390 -365.940615 -365.931322 -365.930378 -365.973899  36.203 -1932.461029 -1944.405662 -1955.667567 -1797.354576
69350    gdb_69351             CC12CN1C(C)(C2)C#N       2.66659    1.430020    1.137250   4.8596   79.92 -0.2509  0.0255  0.2764  1142.5723  0.158208 -382.048371 -382.039437 -382.038493 -382.081486  34.082 -1851.474717 -1862.755446 -1873.424354 -1722.639589
69351    gdb_69352             NC1(CC2(O)CC12)C#N       2.84913    1.330430    1.100850   4.1537   73.10 -0.2673  0.0277  0.2950  1119.8909  0.135652 -417.978013 -417.969402 -417.968458 -418.010849  33.111 -1670.991206 -1680.696888 -1690.179804 -1555.095941
69352    gdb_69353             OC12CC1C(O)(C2)C#C       2.88171    1.328390    1.094670   1.3912   74.75 -0.2537  0.0328  0.2866  1127.3292  0.132974 -421.749996 -421.741134 -421.740190 -421.782962  34.537 -1688.783596 -1698.332401 -1707.815317 -1573.330098
69353    gdb_69354             OC12CC1C(O)(C2)C#N       2.89432    1.335930    1.101940   4.4697   69.42 -0.2757  0.0129  0.2886  1100.2971  0.122699 -437.856297 -437.847811 -437.846867 -437.889077  32.416 -1606.884259 -1615.779827 -1624.669747 -1497.691418
69354    gdb_69355             CC1(CC2(O)CC12)C=O       3.12003    1.203740    1.040190   3.6093   76.12 -0.2443 -0.0187  0.2256  1193.0328  0.156827 -423.004562 -422.995491 -422.994547 -423.038074  34.461 -1848.183432 -1859.378193 -1870.047101 -1719.701592
69355    gdb_69356             CC12CC(C)(C=O)C1N2       2.67424    1.405070    1.149310   2.9519   79.79 -0.2454 -0.0298  0.2156  1154.0562  0.169077 -403.128592 -403.119397 -403.118453 -403.162067  34.771 -1913.742435 -1925.747937 -1937.009841 -1778.499813
69356    gdb_69357             CC12CC(C)(C=O)C1O2       3.55446    1.148130    1.030840   3.5106   76.33 -0.2377 -0.0219  0.2158  1217.2493  0.156080 -423.008770 -422.999560 -422.998616 -423.042512  34.329 -1850.823990 -1861.931527 -1872.600435 -1722.486477
69357    gdb_69358             CC12CC(O)(C=O)C1N2       2.77804    1.406980    1.147960   2.9794   72.54 -0.2512 -0.0376  0.2136  1112.3767  0.145368 -439.052780 -439.043893 -439.042948 -439.085910  33.630 -1729.836490 -1740.257532 -1750.332817 -1607.492315
69358    gdb_69359             CC12CC(O)(C=O)C1O2       3.83034    1.149940    1.041200   2.2212   69.82 -0.2539 -0.0402  0.2137  1172.0722  0.132897 -458.938466 -458.929856 -458.928912 -458.971521  32.545 -1670.374365 -1680.080674 -1689.563590 -1554.720691
69359    gdb_69360             CC12CC1C(C)(C2)C=O       2.40073    1.486120    1.112270   2.3184   83.40 -0.2477 -0.0204  0.2273  1183.2389  0.180373 -387.082124 -387.072771 -387.071827 -387.115929  35.595 -2033.187518 -2045.983054 -2057.837954 -1891.774600
69360    gdb_69361             CC12CC1C(C)(O2)C=O       2.97684    1.300620    1.106810   2.8756   76.42 -0.2378 -0.0303  0.2075  1165.7921  0.155853 -423.004729 -422.995496 -422.994552 -423.038673  34.445 -1848.288226 -1859.381331 -1870.050239 -1720.077470
69361    gdb_69362             CC12CC1C(O)(C2)C=O       3.28119    1.195450    1.045280   2.6929   76.91 -0.2617 -0.0350  0.2268  1200.2607  0.157359 -423.014695 -423.005891 -423.004947 -423.047958  33.829 -1854.541981 -1865.904287 -1876.573195 -1725.903891
69362    gdb_69363             CC12CN1C(C)(C2)C=O       2.48915    1.506200    1.142430   2.6835   79.54 -0.2400 -0.0233  0.2167  1146.5738  0.168532 -403.122811 -403.113551 -403.112606 -403.156615  34.914 -1910.114806 -1922.079520 -1933.340796 -1775.078634
69363    gdb_69364             OC12CC1C(O)(C2)C=O       3.40125    1.190720    1.049240   2.5814   69.45 -0.2594 -0.0370  0.2224  1148.9345  0.133569 -458.936153 -458.927586 -458.926641 -458.969242  32.763 -1668.922936 -1678.656228 -1688.138517 -1553.290598
69364    gdb_69365              CC12CC(C1N2)N1CC1       4.05870    0.995930    0.938990   1.8107   84.21 -0.2352  0.0872  0.3223  1350.9668  0.182775 -383.199173 -383.190572 -383.189628 -383.232553  33.257 -1945.761709 -1959.028505 -1970.883405 -1803.721910
69365    gdb_69366              CC12CC(C1O2)N1CC1       4.23440    0.989450    0.932890   1.4443   80.37 -0.2374  0.0881  0.3255  1339.7085  0.169764 -403.080779 -403.072206 -403.071261 -403.114192  32.803 -1883.739347 -1896.135160 -1907.396437 -1748.457820
69366    gdb_69367              CC12CC(C3CC3)C1O2       4.77932    0.939320    0.872870   1.7128   83.60 -0.2407  0.0921  0.3328  1411.1224  0.181770 -387.046946 -387.038198 -387.037254 -387.080476  33.753 -2011.113007 -2024.288186 -2036.143086 -1869.527524
69367    gdb_69368              CC12CC(C3CO3)C1N2       4.14679    1.087190    1.041460   2.9073   78.85 -0.2452  0.0906  0.3358  1235.7594  0.171186 -403.088002 -403.079597 -403.078653 -403.121001  32.306 -1888.271845 -1900.773079 -1912.034983 -1752.730528
69368    gdb_69369              CC12CC(C3CO3)C1O2       4.99095    0.938850    0.875450   2.2887   76.27 -0.2465  0.0801  0.3266  1361.4055  0.157836 -422.968782 -422.960270 -422.959326 -423.002274  32.011 -1825.731160 -1837.276699 -1847.945607 -1697.236770
69369    gdb_69370              CC12CC1C(C2)C1CC1       3.84133    0.946320    0.893840   0.3262   90.88 -0.2415  0.0927  0.3342  1443.3450  0.205909 -351.120134 -351.111186 -351.110242 -351.153878  35.153 -2193.372368 -2208.199778 -2221.240670 -2038.806234
69370    gdb_69371              CC12CC1C(C2)C1CO1       3.39878    1.143540    1.025160   1.3212   82.73 -0.2464  0.0943  0.3407  1258.7484  0.182313 -387.042429 -387.033880 -387.032936 -387.075683  33.173 -2008.278549 -2021.578602 -2033.433502 -1866.519873
69371    gdb_69372              CC12CC1C(C2)N1CC1       3.89280    1.002420    0.943370   0.6898   88.02 -0.2284  0.0911  0.3195  1368.7870  0.194131 -367.155364 -367.146634 -367.145690 -367.188810  34.104 -2066.875339 -2080.950366 -2093.398262 -1918.499581
69372    gdb_69373              CC12CC1C(O2)C1CC1       3.86793    1.017540    0.939650   1.5491   83.82 -0.2263  0.0880  0.3143  1354.9536  0.181774 -387.042832 -387.034115 -387.033171 -387.076353  33.772 -2008.531435 -2021.726066 -2033.580966 -1866.940304
69373    gdb_69374              CC12CC1C(O2)C1CN1       3.36570    1.262690    1.102860   1.8145   78.99 -0.2394  0.0709  0.3104  1175.9275  0.170852 -403.083655 -403.075188 -403.074244 -403.116863  32.564 -1885.544063 -1898.006392 -1909.268296 -1750.133896
69374    gdb_69375              CC12CC1C(O2)C1CO1       3.24344    1.349580    1.174700   1.1955   75.47 -0.2347  0.0785  0.3132  1115.3481  0.158114 -422.964573 -422.956295 -422.955350 -422.997454  31.736 -1823.089975 -1834.782350 -1845.450631 -1694.212177
69375    gdb_69376              CC12CN1C(C2)C1CN1       3.98646    0.982310    0.928950   2.1523   83.57 -0.2329  0.0762  0.3092  1361.0891  0.183196 -383.201054 -383.192412 -383.191468 -383.234591  33.297 -1946.942054 -1960.183121 -1972.038021 -1805.000773
69376    gdb_69377              CC12CN1C(C2)C1CO1       3.49308    1.172600    1.053000   2.3295   79.09 -0.2323  0.0846  0.3170  1218.9821  0.170565 -403.083931 -403.075499 -403.074554 -403.117112  32.388 -1885.717256 -1898.201547 -1909.462824 -1750.290146
69377    gdb_69378              OC12CC1C(C2)C1CC1       4.01497    0.942760    0.889130   1.0831   83.51 -0.2466  0.0836  0.3302  1394.1917  0.182349 -387.042782 -387.034137 -387.033192 -387.076200  33.991 -2008.500059 -2021.739872 -2033.594144 -1866.844295
69378    gdb_69379              OC12CC1C(C2)C1CO1       3.59191    1.119830    1.015690   2.5675   75.59 -0.2506  0.0831  0.3337  1222.6655  0.158495 -422.964389 -422.956075 -422.955131 -422.997462  32.113 -1822.974513 -1834.644298 -1845.313206 -1694.217197
69379    gdb_69380              OC12CC1C(C2)N1CC1       3.42667    1.145820    1.082020   1.3755   79.52 -0.2246  0.0809  0.3054  1205.6228  0.170769 -403.075066 -403.066723 -403.065779 -403.107890  32.936 -1880.154388 -1892.694528 -1903.956432 -1744.503258
69380    gdb_69381              CC12CC1C(C=O)=CC2       3.37411    1.167980    0.995460   3.4898   84.20 -0.2439 -0.0539  0.1900  1237.3307  0.159040 -385.911818 -385.903508 -385.902564 -385.944578  32.007 -1926.661590 -1938.334513 -1949.003421 -1797.963887
69381    gdb_69382              CC12CC1C(C=O)=CN2       3.53519    1.166010    1.008630   5.7014   83.42 -0.2019 -0.0257  0.1761  1210.6969  0.147528 -401.966638 -401.958159 -401.957215 -401.999529  32.148 -1812.457463 -1823.135156 -1833.211068 -1690.219337
69382    gdb_69383              CC12CC=C(C=O)C1N2       3.48627    1.172000    0.994080   4.1238   80.40 -0.2420 -0.0633  0.1788  1217.6326  0.147646 -401.954213 -401.946009 -401.945065 -401.986947  31.213 -1804.660663 -1815.510921 -1825.586833 -1682.324019
69383    gdb_69384              CC12CC=C(C=O)C1O2       3.57116    1.177930    0.993840   4.1280   76.60 -0.2526 -0.0639  0.1887  1202.4274  0.134646 -421.837084 -421.828923 -421.827979 -421.869812  30.662 -1743.432100 -1753.420788 -1762.903704 -1627.829255
69384    gdb_69385              CC12CN1C(C=O)=NC2       3.48096    1.259770    1.060210   3.6432   75.10 -0.2527 -0.0738  0.1790  1149.7265  0.135689 -418.002938 -417.994836 -417.993891 -418.035667  30.227 -1686.631868 -1696.656952 -1706.139240 -1570.669460
69385    gdb_69386              OC12CC1C(C=O)=CC2       3.44646    1.176260    0.999280   4.1362   76.93 -0.2472 -0.0565  0.1907  1184.8786  0.135255 -421.833736 -421.825696 -421.824752 -421.866235  30.934 -1741.331200 -1751.395817 -1760.878733 -1625.584655
69386    gdb_69387              CC12CC1N(C=N)C2=O       3.26908    1.313520    1.040400   5.3082   77.60 -0.2394 -0.0157  0.2237  1162.3750  0.135257 -418.003219 -417.994569 -417.993624 -418.036779  31.423 -1686.808198 -1696.489407 -1705.971695 -1571.367250
69387    gdb_69388              CC12CC1N(C=O)C2=N       3.27188    1.320810    1.045390   4.6876   76.82 -0.2517 -0.0185  0.2332  1148.8255  0.135369 -418.006313 -417.997784 -417.996839 -418.039645  31.251 -1688.749711 -1698.506848 -1707.989137 -1573.165691
69388    gdb_69389              CC12CC1N(C=O)C2=O       3.27715    1.307790    1.035420   6.0282   72.56 -0.2562 -0.0315  0.2247  1143.4490  0.122869 -437.902722 -437.894245 -437.893301 -437.936135  30.464 -1636.016364 -1644.917580 -1653.807500 -1527.220737
69389    gdb_69390              NC12CC1N(C=O)C2=N       3.32070    1.327630    1.046040   3.7445   73.39 -0.2436 -0.0197  0.2240  1119.8966  0.124656 -434.051144 -434.042839 -434.041895 -434.084161  30.809 -1568.277395 -1577.285915 -1586.175835 -1458.873084
69390    gdb_69391              NC12CC1N(C=O)C2=O       3.31878    1.316890    1.037200   5.2048   69.11 -0.2449 -0.0328  0.2121  1113.4195  0.112156 -453.947134 -453.938902 -453.937958 -453.980197  30.029 -1515.281123 -1523.446897 -1531.743821 -1412.643241
69391    gdb_69392              OC12CC1N(C=N)C2=N       3.32309    1.348770    1.054120   3.7238   74.31 -0.2300 -0.0109  0.2191  1112.2949  0.124122 -434.026820 -434.018508 -434.017563 -434.059799  31.010 -1553.013866 -1562.017993 -1570.907286 -1443.585710
69392    gdb_69393              OC12CC1N(C=N)C2=O       3.31547    1.326980    1.047750   4.8878   70.05 -0.2406 -0.0219  0.2186  1108.9319  0.111531 -453.920939 -453.912627 -453.911683 -453.954089  30.269 -1498.843525 -1506.959098 -1515.256022 -1396.260236
69393    gdb_69394              OC12CC1N(C=O)C2=N       3.33367    1.338860    1.045220   3.7159   69.77 -0.2488 -0.0261  0.2227  1096.7757  0.111721 -453.926047 -453.917886 -453.916942 -453.959015  30.021 -1502.048841 -1510.259168 -1518.556092 -1399.351345
69394    gdb_69395              OC12CC1N(C=O)C2=O       3.32612    1.320200    1.042150   5.5775   65.16 -0.2567 -0.0377  0.2190  1090.7003  0.099129 -473.820114 -473.811984 -473.811040 -473.853094  29.308 -1447.845868 -1455.187096 -1462.891024 -1351.893467
69395    gdb_69396              CC12CC1C(C=O)C=C2       3.97342    1.092300    0.972750   3.1563   82.16 -0.2400 -0.0238  0.2162  1248.9739  0.158784 -385.899880 -385.891449 -385.890505 -385.933131  32.160 -1919.170388 -1930.767382 -1941.436290 -1790.780792
69396    gdb_69397              CC12CC1N(C=O)C=C2       4.14070    1.123010    1.007720   3.7968   81.59 -0.2124 -0.0088  0.2036  1209.8476  0.148024 -401.973833 -401.965741 -401.964797 -402.006354  31.163 -1816.972390 -1827.892929 -1837.968841 -1694.502086
69397    gdb_69398              CC12CC1N(C=O)C=N2       4.27786    1.143030    1.026730   3.5157   76.65 -0.2418 -0.0288  0.2131  1176.2888  0.136434 -418.033815 -418.025861 -418.024917 -418.066279  30.076 -1706.007463 -1716.125418 -1725.608334 -1589.878765
69398    gdb_69399              CC12CN1C(C=O)C=C2       4.04467    1.194730    1.047850   2.3125   77.26 -0.2281 -0.0285  0.1997  1164.2839  0.146334 -401.937124 -401.928710 -401.927765 -401.970640  31.463 -1793.937162 -1804.655643 -1814.730928 -1672.091229
69399    gdb_69400              CC12NC1C(C=O)C=C2       4.11345    1.118020    0.984370   3.9470   78.60 -0.2311 -0.0245  0.2066  1216.9328  0.147330 -401.941080 -401.932807 -401.931863 -401.974145  31.361 -1796.419588 -1807.226548 -1817.302460 -1674.290648
69400    gdb_69401              CC12OC1C(C=O)C=C2       4.21178    1.130420    0.991720   3.4112   74.56 -0.2436 -0.0344  0.2093  1194.3834  0.134403 -421.825891 -421.817654 -421.816710 -421.859009  30.744 -1736.408392 -1746.349389 -1755.832305 -1621.050275
69401    gdb_69402              OC12CC1C(C=O)C=C2       3.74782    1.227620    1.096270   1.7569   73.36 -0.2406 -0.0194  0.2212  1109.6378  0.134875 -421.821044 -421.812870 -421.811926 -421.854038  30.997 -1733.366856 -1743.347386 -1752.830302 -1617.930928
69402    gdb_69403              OC12CC1N(C=O)C=C2       4.28476    1.125440    1.005020   2.3908   74.19 -0.2231 -0.0174  0.2058  1158.4056  0.124543 -437.897077 -437.889420 -437.888476 -437.929137  29.814 -1632.474076 -1641.889849 -1650.779769 -1522.829429
69403    gdb_69404              CC12CC1C(C=C2)C#C       3.10342    1.191810    1.146210   0.7791   86.79 -0.2343  0.0126  0.2469  1184.6802  0.158574 -348.721029 -348.712556 -348.711612 -348.753776  33.422 -1943.615629 -1955.186895 -1965.855803 -1815.165791
69404    gdb_69405              CC12CC1C(C=C2)C#N       3.11488    1.198880    1.152240   4.2418   81.28 -0.2521 -0.0062  0.2459  1155.7200  0.148455 -364.829720 -364.821657 -364.820713 -364.862211  31.246 -1863.216038 -1874.155402 -1884.231314 -1740.982932
69405    gdb_69406              CC12CN1C(C=C2)C#C       3.11589    1.246780    1.193550   1.6939   83.43 -0.2278  0.0036  0.2314  1138.3205  0.146510 -364.757460 -364.749131 -364.748187 -364.790068  32.633 -1817.872238 -1828.644685 -1838.720597 -1695.712551
69406    gdb_69407              CC12CN1C(C=C2)C#N       3.12496    1.254810    1.199350   5.0239   77.90 -0.2469 -0.0157  0.2312  1110.2790  0.136309 -380.865009 -380.857043 -380.856098 -380.897454  30.514 -1736.756032 -1746.867084 -1756.349373 -1620.871435
69407    gdb_69408              CC12NC1C(C=C2)C#C       3.23993    1.190460    1.132200   1.5290   83.08 -0.2359  0.0076  0.2435  1169.4267  0.147119 -364.761605 -364.753297 -364.752353 -364.794219  32.608 -1820.473262 -1831.258887 -1841.334799 -1698.317340
69408    gdb_69409              CC12NC1C(C=C2)C#N       3.26257    1.195270    1.134550   3.7968   77.65 -0.2529 -0.0112  0.2417  1141.9964  0.136909 -380.869881 -380.861961 -380.861017 -380.902270  30.483 -1739.813256 -1749.953174 -1759.436090 -1623.893518
69409    gdb_69410              CC12OC1C(C=C2)C#C       3.33061    1.195790    1.129280   1.4789   78.96 -0.2473 -0.0050  0.2423  1151.8337  0.134275 -384.646987 -384.638736 -384.637792 -384.679629  31.941 -1760.820374 -1770.753214 -1780.236130 -1645.419587
69410    gdb_69411              CC12OC1C(C=C2)C#N       3.35805    1.199360    1.130700   3.0624   73.65 -0.2683 -0.0243  0.2441  1125.2021  0.123993 -400.754147 -400.746272 -400.745328 -400.786574  29.861 -1679.460068 -1688.739671 -1697.629591 -1570.301739
69411    gdb_69412              OC12CC1C(C=C2)C#C       3.22273    1.193120    1.141330   1.8811   79.44 -0.2382  0.0086  0.2467  1139.8576  0.134843 -384.642022 -384.633846 -384.632902 -384.674460  32.301 -1757.704792 -1767.684695 -1777.167611 -1642.175993
69412    gdb_69413              OC12CC1C(C=C2)C#N       3.24439    1.197770    1.143830   5.3810   73.98 -0.2561 -0.0104  0.2457  1112.5303  0.124661 -400.750102 -400.742313 -400.741368 -400.782331  30.146 -1676.921794 -1686.255362 -1695.144655 -1567.639219
69413    gdb_69414               CC12CC(CC#C)C1O2       4.65680    0.904730    0.830050   1.9149   81.54 -0.2450  0.0576  0.3026  1415.2257  0.156789 -385.827332 -385.818246 -385.817302 -385.861258  34.323 -1873.645865 -1884.831841 -1895.500749 -1745.679837
69414    gdb_69415               CC12CC(CC#N)C1N2       4.54298    0.892310    0.815780   2.8556   80.23 -0.2642  0.0336  0.2977  1416.9412  0.159544 -382.052523 -382.043766 -382.042822 -382.086311  32.719 -1854.080135 -1865.471933 -1876.140841 -1725.667320
69415    gdb_69416               CC12CC(CC#N)C1O2       4.69777    0.905360    0.833180   4.2701   76.53 -0.2634  0.0372  0.3006  1382.8009  0.146613 -401.936391 -401.927700 -401.926755 -401.970126  32.162 -1793.477198 -1804.021859 -1814.097144 -1671.768690
69416    gdb_69417               CC12CC1C(CC#C)C2       4.35157    0.890730    0.810660   1.0019   88.94 -0.2425  0.0598  0.3023  1472.9948  0.181197 -349.899797 -349.890543 -349.889599 -349.933771  35.685 -2055.451538 -2068.309825 -2080.164725 -1914.400692
69417    gdb_69418               CC12CC1C(CC#C)O2       4.66678    0.912110    0.862090   1.4724   81.59 -0.2349  0.0501  0.2850  1393.1091  0.156958 -385.821849 -385.812840 -385.811896 -385.855669  34.259 -1870.205233 -1881.439527 -1892.108435 -1742.172689
69418    gdb_69419               CC12CC1C(CC#N)C2       4.39973    0.888260    0.810670   4.3261   83.85 -0.2602  0.0395  0.2998  1443.8053  0.171063 -366.009047 -366.000183 -365.999238 -366.042835  33.527 -1975.402725 -1987.616560 -1998.877836 -1840.612536
69419    gdb_69420               CC12CC1C(CC#N)O2       4.24400    0.958610    0.860170   5.4989   76.94 -0.2489  0.0350  0.2840  1353.9782  0.146636 -401.928465 -401.919815 -401.918870 -401.962128  32.206 -1788.503561 -1799.073951 -1809.149235 -1666.749873
69420    gdb_69421               CC12CC1N(CC#N)C2       4.58809    0.923780    0.837820   4.6053   80.93 -0.2298  0.0258  0.2556  1390.3071  0.158789 -382.037377 -382.028582 -382.027638 -382.071153  32.815 -1844.575883 -1855.943836 -1866.612744 -1716.155539
69421    gdb_69422               CC12CN1C(CC#N)C2       4.38504    0.935140    0.870440   5.4384   80.13 -0.2428  0.0332  0.2760  1367.3801  0.159137 -382.046580 -382.037803 -382.036858 -382.080348  32.833 -1850.350849 -1861.730097 -1872.398377 -1721.925484
69422    gdb_69423               OC12CC1C(CC#C)C2       4.47159    0.893730    0.815440   1.2178   81.25 -0.2468  0.0578  0.3046  1411.3756  0.157458 -385.821906 -385.812915 -385.811971 -385.855637  34.598 -1870.241001 -1881.486590 -1892.155498 -1742.152609
69423    gdb_69424               OC12CC1C(CC#N)C2       4.51926    0.891530    0.815710   4.1044   76.23 -0.2646  0.0373  0.3020  1381.9998  0.147300 -401.930863 -401.922264 -401.921320 -401.964407  32.439 -1790.008328 -1800.610720 -1810.686632 -1668.179966
69424    gdb_69425               OC12CC1N(CC#C)C2       4.64049    0.933190    0.846200   2.1506   78.46 -0.2122  0.0448  0.2570  1354.6223  0.145344 -401.850251 -401.841393 -401.840449 -401.883837  33.787 -1739.423573 -1749.863440 -1759.939352 -1617.621566
69425    gdb_69426               OC12CC1N(CC#N)C2       4.70645    0.928080    0.842140   3.5160   73.33 -0.2310  0.0219  0.2529  1329.0524  0.135200 -417.958636 -417.950238 -417.949294 -417.991997  31.543 -1658.831964 -1668.671305 -1678.154221 -1543.266142
69426    gdb_69427               CC12CC1C(CC2)C#C       2.71815    1.260380    1.185690   0.6740   87.59 -0.2525  0.0560  0.3085  1189.5967  0.182767 -349.931757 -349.923041 -349.922097 -349.964676  34.733 -2075.506725 -2088.702612 -2100.557512 -1933.793858
69427    gdb_69428               CC12CC1C(CC2)C#N       2.74210    1.261800    1.190920   4.0327   82.34 -0.2763  0.0372  0.3135  1163.2951  0.172628 -366.040991 -366.032656 -366.031711 -366.073718  32.592 -1995.447872 -2007.993659 -2019.254936 -1859.991897
69428    gdb_69429               CC12CC1C(CO2)C#C       2.87207    1.264730    1.214230   1.1140   80.83 -0.2302  0.0498  0.2800  1144.1958  0.158404 -385.849066 -385.840519 -385.839574 -385.881972  33.368 -1887.284146 -1898.808349 -1909.476629 -1758.678059
69429    gdb_69430               CC12CC1C(CO2)C#N       2.89626    1.266680    1.219890   3.9313   75.67 -0.2483  0.0303  0.2786  1117.7740  0.148191 -401.957074 -401.948908 -401.947964 -401.989770  31.245 -1806.455966 -1817.330070 -1827.405982 -1684.095477
69430    gdb_69431               CC12CC1C(NC2)C#N       2.82323    1.287010    1.216980   3.2159   79.25 -0.2456  0.0283  0.2739  1128.4288  0.161048 -382.080010 -382.071730 -382.070786 -382.112704  32.047 -1871.328474 -1883.019595 -1893.688503 -1742.229165
69431    gdb_69432               CC12CC1C(OC2)C#C       2.85446    1.289280    1.215580   1.7348   80.61 -0.2537  0.0377  0.2914  1136.9307  0.158670 -385.850949 -385.842446 -385.841502 -385.883774  33.131 -1888.465745 -1900.017558 -1910.686466 -1759.808830
69432    gdb_69433               CC12CC1C(OC2)C#N       2.87415    1.291860    1.221230   4.1629   75.46 -0.2787  0.0174  0.2962  1111.2246  0.148294 -401.958003 -401.949830 -401.948886 -401.990692  31.142 -1807.038922 -1817.908633 -1827.984545 -1684.674040
69433    gdb_69434               CC12CCC(C#C)C1N2       3.72024    1.147050    0.993770   1.7463   84.85 -0.2434  0.0493  0.2927  1247.2587  0.171166 -365.976699 -365.968005 -365.967061 -366.009698  34.055 -1955.104063 -1967.424575 -1978.686479 -1819.818771
69434    gdb_69435               CC12CCC(C#C)C1O2       3.81845    1.154080    0.997600   2.1220   81.42 -0.2488  0.0539  0.3027  1230.3207  0.158268 -385.862261 -385.853623 -385.852679 -385.895226  33.462 -1895.564127 -1907.031226 -1917.700134 -1766.995063
69435    gdb_69436               CC12CCC(C#N)C1N2       3.73154    1.150140    0.996550   4.5600   79.51 -0.2586  0.0296  0.2883  1219.2389  0.160963 -382.084796 -382.076479 -382.075535 -382.117597  31.940 -1874.331732 -1885.999635 -1896.668543 -1745.299567
69436    gdb_69437               CC12CCC(C#N)C1O2       3.82848    1.159960    1.001660   5.3152   76.06 -0.2747  0.0337  0.3085  1200.8394  0.148079 -401.970354 -401.962090 -401.961146 -402.003144  31.328 -1814.789286 -1825.601894 -1835.677806 -1692.487782
69437    gdb_69438               CC12CN1C(CC2)C#C       2.73596    1.312560    1.228400   1.7846   84.18 -0.2335  0.0476  0.2811  1147.8599  0.170780 -365.968579 -365.959983 -365.959039 -366.001429  33.959 -1950.008690 -1962.390698 -1973.652602 -1814.629899
69438    gdb_69439               CC12CN1C(CC2)C#N       2.75729    1.314670    1.233750   4.8251   78.96 -0.2520  0.0282  0.2801  1122.1862  0.160502 -382.076747 -382.068504 -382.067560 -382.109429  31.897 -1869.280913 -1880.995251 -1891.664159 -1740.174073
69439    gdb_69440               CC12CNC(C#N)C1N2       3.94320    1.160190    1.012460   4.9493   76.36 -0.2560  0.0227  0.2787  1188.8217  0.149528 -398.121741 -398.113566 -398.112622 -398.154355  31.240 -1748.910881 -1759.778709 -1769.854622 -1626.138745
69440    gdb_69441               CC12CNC(C#N)C1O2       3.96148    1.180700    1.018460   5.9452   72.87 -0.2465  0.0259  0.2724  1169.9978  0.136197 -418.001118 -417.992885 -417.991941 -418.033894  30.889 -1685.489802 -1695.432682 -1704.915598 -1569.556886
69441    gdb_69442               CC12COC(C#C)C1N2       4.00141    1.179960    1.029500   1.3754   78.08 -0.2501  0.0306  0.2807  1185.5744  0.147175 -401.893928 -401.885509 -401.884565 -401.926737  32.278 -1766.831283 -1777.546627 -1787.622539 -1644.541702
69442    gdb_69443               CC12COC(C#C)C1O2       4.02210    1.197990    1.035970   2.6244   74.67 -0.2531  0.0340  0.2871  1167.2855  0.133921 -421.773884 -421.765436 -421.764492 -421.806838  31.832 -1703.773531 -1713.582124 -1723.065040 -1588.312503
69443    gdb_69444               CC12COC(C#N)C1N2       4.00901    1.185590    1.033780   4.7671   72.78 -0.2673  0.0091  0.2764  1157.3582  0.136822 -417.999159 -417.991087 -417.990143 -418.031795  30.274 -1684.260511 -1694.304420 -1703.787336 -1568.239745
69444    gdb_69445               CC12COC(C#N)C1O2       4.01675    1.210190    1.044270   5.9089   69.35 -0.2792  0.0124  0.2916  1135.9078  0.123641 -437.879430 -437.871333 -437.870389 -437.912235  29.782 -1621.400425 -1630.540093 -1639.430013 -1512.223271
69445    gdb_69446               OC12CC1C(CC2)C#C       2.80224    1.258620    1.191490   1.8446   80.48 -0.2497  0.0542  0.3039  1143.3891  0.159014 -385.853987 -385.845542 -385.844598 -385.886671  33.645 -1890.372118 -1901.960326 -1912.629234 -1761.626723
69446    gdb_69447               OC12CC1C(CC2)C#N       2.83211    1.257340    1.193640   5.1838   75.25 -0.2695  0.0350  0.3045  1118.6392  0.148844 -401.962717 -401.954639 -401.953695 -401.995235  31.503 -1809.997000 -1820.926324 -1831.002236 -1687.524813
69447    gdb_69448               OC12CC1C(NC2)C#N       2.91756    1.282170    1.222550   4.3450   72.16 -0.2495  0.0261  0.2756  1083.4539  0.137352 -418.000683 -417.992712 -417.991767 -418.033060  30.919 -1685.216835 -1695.324123 -1704.806411 -1569.033544
69448    gdb_69449               OC12CC1C(OC2)C#C       2.94149    1.288170    1.223490   1.6817   73.55 -0.2543  0.0354  0.2897  1090.5762  0.134935 -421.771406 -421.763200 -421.762256 -421.803943  32.020 -1702.218564 -1712.179014 -1721.661930 -1586.495864
69449    gdb_69450               OC12CC1C(OC2)C#N       2.96991    1.286420    1.226460   5.0425   68.44 -0.2783  0.0146  0.2929  1066.6732  0.124586 -437.877750 -437.869880 -437.868936 -437.910137  30.005 -1620.346210 -1629.628323 -1638.518243 -1510.906758
69450    gdb_69451               CC12CC1C(CC2)C=O       2.94243    1.124710    1.070290   3.0115   82.76 -0.2424 -0.0176  0.2248  1251.9501  0.182643 -387.109623 -387.100809 -387.099865 -387.143400  33.645 -2050.443388 -2063.577152 -2075.432052 -1909.012900
69451    gdb_69452               CC12CC1C(CO2)C=O       3.11280    1.137400    1.103490   2.3907   76.04 -0.2403 -0.0244  0.2159  1198.2047  0.158322 -423.027735 -423.019151 -423.018207 -423.061267  32.255 -1862.724698 -1874.225056 -1884.893964 -1734.255408
69452    gdb_69453               CC12CC1C(OC2)C=O       2.81827    1.329860    1.263590   3.0496   75.43 -0.2391 -0.0246  0.2145  1104.4768  0.158545 -423.029343 -423.020894 -423.019950 -423.062454  31.922 -1863.733733 -1875.318804 -1885.987712 -1735.000262
69453    gdb_69454               CC12CC1N(CC2)C=O       3.73037    1.100080    0.995110   4.2420   81.49 -0.2238  0.0336  0.2574  1257.1947  0.171932 -403.177546 -403.169005 -403.168061 -403.210883  32.569 -1944.461511 -1956.877404 -1968.139308 -1809.132292
69454    gdb_69455               CC12CCC(C=O)C1N2       3.54900    1.185150    1.049060   2.8838   79.17 -0.2442 -0.0251  0.2191  1203.9522  0.171432 -403.155789 -403.147149 -403.146204 -403.189426  32.646 -1930.808797 -1943.162567 -1954.423844 -1795.667832
69455    gdb_69456               CC12CCC(C=O)C1O2       3.80827    1.080230    0.950760   3.3863   76.27 -0.2445 -0.0222  0.2223  1266.7572  0.158353 -423.041492 -423.032858 -423.031914 -423.075082  32.245 -1871.357340 -1882.826322 -1893.495230 -1742.924445
69456    gdb_69457               CC12CN1C(CC2)C=O       2.90423    1.221740    1.210040   2.6210   78.60 -0.2402 -0.0231  0.2171  1159.0351  0.170804 -403.150980 -403.142434 -403.141490 -403.184252  32.699 -1927.791107 -1940.203862 -1951.465766 -1792.421100
69457    gdb_69458               CC12CNC(C=O)C1O2       3.84261    1.118910    0.974800   3.9851   72.94 -0.2294 -0.0227  0.2067  1226.4015  0.146524 -439.076368 -439.067740 -439.066796 -439.110070  31.852 -1744.638172 -1755.221739 -1765.297651 -1622.652933
69458    gdb_69459               CC12COC(C=O)C1N2       3.76610    1.227820    1.097970   3.4806   72.63 -0.2506 -0.0301  0.2205  1139.0954  0.147117 -439.072167 -439.063769 -439.062825 -439.105504  31.035 -1742.002007 -1752.729901 -1762.805813 -1619.787727
69459    gdb_69460               CC12COC(C=O)C1O2       3.79504    1.166790    1.004020   3.8514   69.06 -0.2508 -0.0303  0.2205  1185.4191  0.133813 -458.956049 -458.947536 -458.946592 -458.989748  30.805 -1681.407855 -1691.175033 -1700.657949 -1566.158298
69460    gdb_69461               OC12CC1C(CC2)C=O       3.03201    1.127820    1.073060   3.8894   75.52 -0.2429 -0.0189  0.2240  1202.5593  0.158878 -423.032115 -423.023586 -423.022642 -423.065593  32.566 -1865.473188 -1877.008058 -1887.676966 -1736.970012
69461    gdb_69462               OC12CC1C(OC2)C=O       2.91594    1.321640    1.268840   3.4345   68.33 -0.2420 -0.0255  0.2165  1060.1560  0.134870 -458.949637 -458.941493 -458.940549 -458.982433  30.785 -1677.384268 -1687.382996 -1696.865912 -1561.568069
69462    gdb_69463               OC12CC1N(CC2)C=O       3.83426    1.107950    0.995990   4.4939   74.16 -0.2269  0.0304  0.2573  1203.8568  0.148118 -439.099516 -439.091233 -439.090289 -439.132647  31.496 -1759.163751 -1769.963808 -1780.039720 -1636.820203
69463    gdb_69464               CC12CC(CC=O)C1N2       4.21988    0.867070    0.812330   2.2863   80.46 -0.2514 -0.0246  0.2268  1459.0502  0.169567 -403.121574 -403.112394 -403.111450 -403.156501  33.660 -1909.338577 -1921.353492 -1932.615396 -1775.007098
69464    gdb_69465               CC12CC(CC=O)C1O2       5.19094    0.809690    0.761940   3.3338   77.26 -0.2458 -0.0191  0.2266  1500.6490  0.156692 -423.004368 -422.995265 -422.994321 -423.039024  33.102 -1848.061696 -1859.236376 -1869.905284 -1720.297726
69465    gdb_69466               CC12CC(NC=O)C1N2       4.72965    0.872130    0.816630   2.6438   78.44 -0.2488  0.0263  0.2750  1433.5749  0.159466 -419.195914 -419.186996 -419.186052 -419.230497  32.867 -1807.383425 -1818.673567 -1829.342475 -1679.213456
69466    gdb_69467               CC12CC(NC=O)C1O2       5.13561    0.875280    0.828220   3.0198   74.86 -0.2451  0.0294  0.2746  1404.5715  0.146705 -439.080789 -439.072044 -439.071100 -439.114911  32.120 -1747.412390 -1757.922538 -1767.998450 -1625.690704
69467    gdb_69468               CC12CC(OC=N)C1N2       5.36794    0.846460    0.803470   4.0182   79.37 -0.2532  0.0189  0.2721  1462.8358  0.158865 -419.166365 -419.157425 -419.156481 -419.200955  32.671 -1788.841161 -1800.117498 -1810.786406 -1660.675586
69468    gdb_69469               CC12CC(OC=N)C1O2       5.74790    0.828270    0.787170   5.0264   76.08 -0.2511  0.0224  0.2735  1471.3664  0.145618 -439.043889 -439.034948 -439.034004 -439.078744  32.246 -1724.257308 -1734.644464 -1744.720376 -1602.995586
69469    gdb_69470               CC12CC(OC=O)C1N2       5.68690    0.820090    0.781600   4.1297   74.91 -0.2642  0.0056  0.2698  1463.4033  0.146532 -439.069915 -439.061141 -439.060196 -439.104550  31.722 -1740.588857 -1751.080807 -1761.156092 -1619.189083
69470    gdb_69471               CC12CC(OC=O)C1O2       5.92944    0.813210    0.775950   5.3398   71.41 -0.2610  0.0065  0.2675  1457.8949  0.133446 -458.947578 -458.938870 -458.937925 -458.981916  31.225 -1676.092227 -1685.737040 -1695.219329 -1561.243647
69471    gdb_69472               CC12CC1C(C2)NC=O       4.34564    0.872670    0.823670   4.0480   82.25 -0.2436  0.0330  0.2766  1453.7384  0.170860 -403.151323 -403.142327 -403.141383 -403.185857  33.658 -1928.006342 -1940.136719 -1951.398623 -1793.428252
69472    gdb_69473               CC12CC1C(C2)OC=N       4.28036    0.861900    0.811110   3.1990   83.18 -0.2490  0.0257  0.2747  1484.4370  0.169941 -403.120798 -403.111684 -403.110740 -403.155861  33.641 -1908.851630 -1920.907960 -1932.169864 -1774.605492
69473    gdb_69474               CC12CC1C(C2)OC=O       4.34248    0.841850    0.802280   4.0965   78.60 -0.2648  0.0104  0.2752  1472.8302  0.157771 -423.024687 -423.015788 -423.014844 -423.059604  32.625 -1860.812051 -1872.114743 -1882.783651 -1733.211861
69474    gdb_69475               CC12CC1C(CC=O)C2       4.14684    0.855010    0.801320   2.9660   84.07 -0.2435 -0.0185  0.2251  1494.1514  0.181003 -387.077311 -387.068007 -387.067063 -387.112233  34.492 -2030.167318 -2042.993601 -2054.848502 -1889.455327
69475    gdb_69476               CC12CC1C(CC=O)O2       4.51493    0.874400    0.804440   3.8346   77.13 -0.2426 -0.0206  0.2221  1444.7477  0.156802 -422.998664 -422.989599 -422.988655 -423.033350  33.132 -1844.482384 -1855.680910 -1866.349818 -1716.737240
69476    gdb_69477               CC12CC1N(CC=O)C2       4.77000    0.835450    0.782570   3.1619   80.91 -0.2205 -0.0232  0.1974  1494.9251  0.168863 -403.109409 -403.100219 -403.099275 -403.144041  33.791 -1901.704930 -1913.713570 -1924.975474 -1767.188336
69477    gdb_69478               CC12CN1C(CC=O)C2       4.78296    0.839540    0.795330   3.7851   80.25 -0.2346 -0.0203  0.2144  1478.7872  0.169335 -403.116499 -403.107303 -403.106359 -403.151260  33.766 -1906.153969 -1918.158844 -1929.420748 -1771.718323
69478    gdb_69479               OC12CC1C(C2)NC=O       4.49752    0.871850    0.825020   3.5277   74.81 -0.2469  0.0315  0.2784  1397.8392  0.147093 -439.074161 -439.065419 -439.064475 -439.108467  32.576 -1743.253260 -1753.765291 -1763.841203 -1621.647036
69479    gdb_69480               OC12CC1C(C2)OC=N       4.29386    0.863260    0.832720   4.4030   75.81 -0.2566  0.0232  0.2799  1418.4584  0.146286 -439.042775 -439.033977 -439.033033 -439.077115  32.511 -1723.558263 -1734.035153 -1744.111065 -1601.973374
69480    gdb_69481               OC12CC1C(C2)OC=O       4.63591    0.831930    0.794890   5.1608   71.29 -0.2682  0.0091  0.2773  1428.1547  0.134071 -458.946250 -458.937635 -458.936690 -458.980747  31.493 -1675.258895 -1684.962066 -1694.444355 -1560.510089
69481    gdb_69482               OC12CC1C(CC=O)C2       4.22409    0.860090    0.807800   2.0733   76.39 -0.2465 -0.0207  0.2259  1428.8556  0.157392 -422.999362 -422.990361 -422.989416 -423.033944  33.346 -1844.920386 -1856.159072 -1866.827352 -1717.109980
69482    gdb_69483               OC12CC1N(CC=O)C2       4.89257    0.838130    0.786720   2.9319   73.36 -0.2213 -0.0254  0.1958  1431.9822  0.145175 -439.030193 -439.021313 -439.020369 -439.064493  32.660 -1715.662944 -1726.088379 -1736.164291 -1594.052955
69483    gdb_69484              CC12CC1C1(C)CC1C2       2.84310    1.374860    1.264370   0.2945   88.73 -0.2334  0.0876  0.3210  1164.3193  0.206443 -351.149576 -351.140945 -351.140000 -351.181961  35.347 -2211.847488 -2226.873819 -2239.914083 -2056.428569
69484    gdb_69485              CC12CC1C1(C)CC1O2       2.94707    1.421570    1.322660   1.3712   81.72 -0.2263  0.0874  0.3137  1104.5516  0.181974 -387.069002 -387.060583 -387.059639 -387.101240  34.096 -2024.953345 -2038.334975 -2050.189875 -1882.557120
69485    gdb_69486              CC12CC1C1(C)CN1C2       2.88750    1.406900    1.302200   1.4166   85.21 -0.2153  0.0837  0.2990  1128.3310  0.194723 -367.188468 -367.179970 -367.179026 -367.220770  34.487 -2087.648397 -2101.869006 -2114.316902 -1938.554769
69486    gdb_69487              CC12CC1C1(C)OC1C2       3.03305    1.400680    1.265930   1.8438   81.63 -0.2472  0.0867  0.3338  1119.4775  0.182325 -387.084566 -387.076191 -387.075247 -387.116773  33.784 -2034.719895 -2048.129135 -2059.984035 -1892.304218
69487    gdb_69488              CC12CC1C1(O)CC1C2       2.91478    1.380970    1.274240   1.0867   81.35 -0.2349  0.0837  0.3186  1115.0986  0.182744 -387.072235 -387.063909 -387.062964 -387.104324  34.224 -2026.982082 -2040.422070 -2052.276342 -1884.492358
69488    gdb_69489              CC12CC1C1(O)CC1O2       3.01856    1.429580    1.334170   1.9227   74.50 -0.2255  0.0753  0.3009  1055.4622  0.158105 -422.990753 -422.982608 -422.981664 -423.022736  33.023 -1839.518161 -1851.293995 -1861.962903 -1710.076859
69489    gdb_69490              CC12CC3CC3(C)C1O2       3.03608    1.474690    1.228480   1.6346   81.62 -0.2517  0.0924  0.3441  1114.8437  0.182343 -387.088284 -387.079806 -387.078862 -387.120659  33.836 -2037.052974 -2050.397580 -2062.252480 -1894.742718
69490    gdb_69491              CC12CC1CC1(O)CC21       2.89750    1.387970    1.272870   1.0576   81.46 -0.2377  0.0804  0.3181  1112.4984  0.182700 -387.073152 -387.064793 -387.063849 -387.105279  34.280 -2027.557508 -2040.976788 -2052.831688 -1885.091629
69491    gdb_69492              CC12CC3CC3(O)C1N2       3.05089    1.476250    1.235050   1.8601   77.89 -0.2376  0.0770  0.3146  1081.4319  0.171660 -403.125850 -403.117638 -403.116694 -403.157914  33.224 -1912.021806 -1924.644149 -1935.906053 -1775.893768
69492    gdb_69493              CC12CC3CC3(O)C1O2       3.11230    1.484690    1.236170   1.5686   74.04 -0.2421  0.0800  0.3221  1065.0802  0.158833 -423.011394 -423.003309 -423.002365 -423.043398  32.527 -1852.470574 -1864.284058 -1874.952966 -1723.042450
69493    gdb_69494              CC12CC3NC3(C)C1N2       3.03711    1.467400    1.226560   0.9082   81.35 -0.2383  0.0820  0.3203  1110.8809  0.184006 -383.247110 -383.238742 -383.237798 -383.279370  33.536 -1975.842608 -1989.255613 -2001.110513 -1833.099999
69494    gdb_69495              CC12CC3NC3(C)C1O2       3.10058    1.475470    1.230580   1.5253   77.89 -0.2459  0.0816  0.3275  1094.2962  0.170997 -403.131416 -403.123076 -403.122131 -403.163715  32.998 -1915.514521 -1928.056543 -1939.317820 -1779.533948
69495    gdb_69496              CC12CC3OC3(C)C1N2       3.09460    1.472480    1.231980   1.3860   77.88 -0.2456  0.0798  0.3254  1094.1010  0.171004 -403.131133 -403.122828 -403.121884 -403.163381  32.966 -1915.336936 -1927.900921 -1939.162825 -1779.324360
69496    gdb_69497              CC12CC3OC3(C)C1O2       3.16332    1.479640    1.235410   0.4030   74.29 -0.2555  0.0769  0.3324  1077.7365  0.158059 -423.015418 -423.007147 -423.006203 -423.047696  32.410 -1854.995670 -1866.692438 -1877.361346 -1725.739484
69497    gdb_69498              CC12CN1CC1(O)CC21       2.96438    1.413870    1.303180   0.8369   77.89 -0.2209  0.0771  0.2979  1078.6134  0.171087 -403.111917 -403.103784 -403.102840 -403.143855  33.266 -1903.278723 -1915.950639 -1927.212543 -1767.071619
69498    gdb_69499              CC12CN3CC3(C)C1N2       3.05897    1.503110    1.245950   1.2872   81.54 -0.2329  0.0834  0.3164  1098.3032  0.183458 -383.239663 -383.231258 -383.230314 -383.271965  33.564 -1971.169549 -1984.559336 -1996.414236 -1828.453294
69499    gdb_69500              CC12CN3CC3(C)C1O2       3.11634    1.515060    1.253120   2.3549   78.14 -0.2303  0.0900  0.3202  1080.4467  0.170483 -403.123688 -403.115341 -403.114397 -403.155969  33.006 -1910.665131 -1923.202761 -1934.464665 -1774.673263
69500    gdb_69501              CC12NC1CC1(O)CC21       3.01498    1.403630    1.275280   0.8656   78.26 -0.2288  0.0769  0.3056  1086.9571  0.171488 -403.120476 -403.112333 -403.111389 -403.152394  33.336 -1908.649572 -1921.315214 -1932.577118 -1772.429918
69501    gdb_69502              CC12OC1CC1(O)CC21       3.09020    1.414740    1.275500   0.8837   74.37 -0.2522  0.0730  0.3251  1067.0970  0.158618 -423.007907 -422.999808 -422.998864 -423.039850  32.691 -1850.282450 -1862.087149 -1872.756057 -1720.816048
69502    gdb_69503              OC12CC1C1(O)CC1C2       2.97469    1.393670    1.281930   2.2100   74.06 -0.2387  0.0782  0.3169  1063.5022  0.159095 -422.995229 -422.987197 -422.986253 -423.027033  33.095 -1842.326891 -1854.173633 -1864.842541 -1712.773265
69503    gdb_69504            CC12CC1(C)C1(C)NC21       2.40582    1.604720    1.337490   1.3778   86.52 -0.2197  0.0861  0.3058  1112.5612  0.193124 -367.170439 -367.161113 -367.160169 -367.203557  36.413 -2076.335037 -2090.036069 -2102.483965 -1927.753456
69504    gdb_69505            CC12CC1(C)C1(C)OC21       2.43632    1.610740    1.334670   1.7529   82.26 -0.2405  0.0875  0.3280  1096.9269  0.180208 -387.054553 -387.045254 -387.044310 -387.087732  35.847 -2015.886468 -2028.715889 -2040.570789 -1874.080729
69505    gdb_69506            CC12CC1(C)C1(O)CC21       2.37618    1.621910    1.343260   1.3690   82.52 -0.2377  0.0747  0.3124  1084.5422  0.180943 -387.053352 -387.044179 -387.043235 -387.086290  36.028 -2015.132829 -2028.041317 -2039.896217 -1873.175861
69506    gdb_69507            CC12CC1(O)C1(C)NC21       2.47640    1.623110    1.348750   1.7369   79.13 -0.2215  0.0779  0.2994  1066.9040  0.169904 -403.094826 -403.085888 -403.084944 -403.127645  34.924 -1892.553966 -1904.720738 -1915.982642 -1756.899698
69507    gdb_69508            CC12CC1(O)C1(C)OC21       2.50195    1.630990    1.342780   0.9054   74.97 -0.2344  0.0735  0.3078  1052.3809  0.156858 -422.977744 -422.968811 -422.967867 -423.010641  34.429 -1831.354896 -1842.636253 -1853.305161 -1702.487138
69508    gdb_69509            CC12CC1(O)C1(O)CC21       2.45427    1.637750    1.354900   0.8024   75.32 -0.2294  0.0736  0.3030  1038.9076  0.157391 -422.976257 -422.967327 -422.966383 -423.009014  34.849 -1830.421790 -1841.705030 -1852.373938 -1701.466181
69509    gdb_69510              CC12CC1(O)C1CC21O       2.40387    1.636830    1.363230   2.2593   75.14 -0.2250  0.0624  0.2873  1035.1378  0.157520 -422.976100 -422.967283 -422.966339 -423.008739  34.680 -1830.323271 -1841.677419 -1852.346327 -1701.293616
69510    gdb_69511              CC12CC1(O)C1NC21C       2.43711    1.622920    1.357460   1.8970   78.86 -0.2213  0.0778  0.2991  1061.7534  0.169881 -403.094614 -403.085703 -403.084759 -403.127398  34.914 -1892.420934 -1904.604649 -1915.866553 -1756.744703
69511    gdb_69512              CC12CC1(O)C1OC21C       2.47129    1.625720    1.352940   1.2065   74.70 -0.2341  0.0728  0.3070  1046.9787  0.156886 -422.977512 -422.968622 -422.967677 -423.010346  34.396 -1831.209314 -1842.517654 -1853.185934 -1702.302023
69512    gdb_69513              CC12CC1C1(C)CC21C       2.25044    1.626950    1.297830   0.4131   89.80 -0.1955  0.0882  0.2836  1147.6056  0.204075 -351.102804 -351.093331 -351.092387 -351.136034  37.528 -2182.497637 -2196.995605 -2210.036497 -2027.608963
69513    gdb_69514              CC12CC1C1(C)CC21O       2.30323    1.643040    1.324200   0.9411   82.81 -0.2001  0.0756  0.2757  1098.8556  0.180369 -387.026392 -387.017150 -387.016206 -387.059448  36.387 -1998.215187 -2011.080376 -2022.935276 -1856.332264
69514    gdb_69515              CC12CC1C1(C)NC21C       2.30883    1.638250    1.290660   1.8512   86.65 -0.1941  0.0773  0.2714  1129.5234  0.192502 -367.147964 -367.138632 -367.137687 -367.181056  36.794 -2062.231772 -2075.929039 -2088.376307 -1913.633876
69515    gdb_69516              CC12CC1C1(C)OC21C       2.34992    1.647230    1.284800   1.9317   82.69 -0.2160  0.0771  0.2931  1114.9860  0.179603 -387.038070 -387.028733 -387.027789 -387.071247  36.295 -2005.543237 -2018.348813 -2030.203713 -1863.736243
69516    gdb_69517              CC12CC1C1(O)CC21C       2.29310    1.649920    1.305830   0.8738   82.58 -0.2007  0.0803  0.2810  1098.6887  0.180446 -387.024751 -387.015565 -387.014621 -387.057734  36.355 -1997.185444 -2010.085775 -2021.940675 -1855.256714
69517    gdb_69518              CC12CC1C1(O)CC21O       2.32377    1.662130    1.319490   1.4445   75.30 -0.2019  0.0611  0.2630  1055.6359  0.156677 -422.946123 -422.937161 -422.936217 -422.978945  35.217 -1811.512434 -1822.775593 -1833.444501 -1682.597613
69518    gdb_69519              CC12CN1C1(C)CC21C       2.21958    1.704770    1.344370   1.4707   86.30 -0.2078  0.0827  0.2905  1110.5710  0.192415 -367.146180 -367.136857 -367.135912 -367.179299  36.716 -2061.112296 -2074.815210 -2087.262479 -1912.531343
69519    gdb_69520              CC12CN1C1(C)CC21O       2.27242    1.719150    1.370090   2.3234   79.43 -0.2119  0.0705  0.2823  1062.5653  0.168485 -403.069224 -403.060098 -403.059154 -403.102209  35.671 -1876.488481 -1888.537281 -1899.799185 -1740.938379
69520    gdb_69521            CC12NC1(C)C1(C)OC21       2.47194    1.625130    1.321630   1.2677   78.47 -0.2404  0.0742  0.3145  1080.9072  0.168745 -403.096495 -403.087296 -403.086351 -403.129658  35.125 -1893.601279 -1905.604271 -1916.865547 -1758.162874
69521    gdb_69522            CC12NC1(C)C1(O)CC21       2.41006    1.640570    1.335090   2.0083   78.61 -0.2452  0.0690  0.3143  1066.7490  0.169591 -403.097586 -403.088533 -403.087589 -403.130494  35.224 -1894.285891 -1906.380500 -1917.642404 -1758.687471
69522    gdb_69523              CC12NC1C1(C)NC21C       2.36246    1.636670    1.282520   3.0876   83.53 -0.1899  0.0744  0.2643  1113.8807  0.180579 -383.179506 -383.170219 -383.169275 -383.212641  36.183 -1933.420490 -1946.256814 -1958.111714 -1791.226951
69523    gdb_69524              CC12NC1C1(C)OC21C       2.40461    1.645890    1.274440   3.3888   79.55 -0.2099  0.0701  0.2801  1100.4651  0.167763 -403.069535 -403.060261 -403.059316 -403.102737  35.638 -1876.683636 -1888.639565 -1899.900842 -1741.269704
69524    gdb_69525              CC12NC1C1(O)CC21O       2.38927    1.661070    1.315050   2.1423   71.94 -0.2048  0.0585  0.2633  1036.8627  0.145204 -438.987365 -438.978533 -438.977589 -439.020114  34.439 -1688.787989 -1699.243544 -1709.319456 -1566.204733
69525    gdb_69526            CC12OC1(C)C1(O)CC21       2.45144    1.654260    1.321770   3.0052   75.01 -0.2338  0.0672  0.3010  1054.6295  0.156476 -422.977482 -422.968463 -422.967519 -423.010395  34.760 -1831.190489 -1842.417880 -1853.086788 -1702.332771
69526    gdb_69527              CC12OC1C1(C)OC21C       2.45261    1.646610    1.268920   3.4193   75.55 -0.2355  0.0577  0.2932  1085.3911  0.155088 -422.955568 -422.946378 -422.945434 -422.988739  34.936 -1817.439256 -1828.559343 -1839.228251 -1688.743436
69527    gdb_69528              CC12OC1C1(O)CC21O       2.43446    1.662330    1.310150   2.1229   67.79 -0.2207  0.0544  0.2751  1020.6479  0.132435 -458.873481 -458.864731 -458.863787 -458.906172  33.807 -1629.595692 -1639.214150 -1648.697066 -1513.713605
69528    gdb_69529              OC12CC1C1(O)CC21O       2.41361    1.703900    1.346960   2.4858   67.63 -0.1967  0.0462  0.2429   995.4357  0.132922 -458.867473 -458.858765 -458.857821 -458.900078  34.088 -1625.825618 -1635.470432 -1644.953348 -1509.889565
69529    gdb_69530            CC12CC(C1)C1(O)CC21       2.94415    1.524790    1.371260   1.1437   81.80 -0.2415  0.0845  0.3260  1050.9300  0.183444 -387.053654 -387.045765 -387.044821 -387.085192  33.241 -2015.322337 -2029.036546 -2040.891446 -1872.486856
69530    gdb_69531            CC12CC(O1)C1(O)CC21       3.12637    1.564810    1.389320   0.6237   74.37 -0.2394  0.0779  0.3173  1003.2120  0.159050 -422.981627 -422.973873 -422.972929 -423.013121  32.003 -1833.791514 -1845.812703 -1856.481611 -1704.043360
69531    gdb_69532              CC12CC1C1(C)CC2C1       2.90522    1.503990    1.352370   0.1453   89.07 -0.2399  0.0967  0.3365  1102.8328  0.207044 -351.130777 -351.122586 -351.121642 -351.162608  34.392 -2200.050947 -2215.353381 -2228.394273 -2044.284387
69532    gdb_69533              CC12CC1C1(C)CC2O1       2.97546    1.528690    1.401620   1.4813   81.49 -0.2369  0.0986  0.3355  1055.8334  0.182702 -387.053701 -387.045618 -387.044674 -387.085550  33.236 -2015.351830 -2028.944302 -2040.799203 -1872.711504
69533    gdb_69534              CC12CC1C1(O)CC2C1       2.93541    1.530870    1.371690   1.3443   81.53 -0.2406  0.0778  0.3184  1048.8585  0.183540 -387.057099 -387.049245 -387.048300 -387.088614  33.163 -2017.484106 -2031.220278 -2043.074550 -1874.634192
69534    gdb_69535              CC12CN1C1(C)CC2C1       2.89996    1.582580    1.413470   1.2790   85.68 -0.2249  0.0967  0.3216  1058.7229  0.195329 -367.172545 -367.164492 -367.163548 -367.204278  33.611 -2077.656571 -2092.156422 -2104.604318 -1928.205890
69535    gdb_69536              CC12NC1C1(C)CC2C1       2.99495    1.509290    1.357760   1.5282   85.67 -0.2180  0.0844  0.3024  1081.6326  0.195661 -367.174418 -367.166369 -367.165425 -367.206155  33.572 -2078.831895 -2093.334256 -2105.782152 -1929.383725
69536    gdb_69537              CC12NC1C1(C)CC2O1       3.08053    1.527950    1.401570   1.3853   78.18 -0.2266  0.0812  0.3077  1036.7447  0.171181 -403.095998 -403.088047 -403.087103 -403.127756  32.468 -1893.289407 -1906.075530 -1917.337434 -1756.969352
69537    gdb_69538              CC12NC1C1(O)CC2C1       3.04128    1.524090    1.373980   1.5769   77.99 -0.2193  0.0774  0.2966  1029.4438  0.172162 -403.100389 -403.092651 -403.091707 -403.131845  32.371 -1896.044799 -1908.964582 -1920.226486 -1759.535236
69538    gdb_69539              CC12OC1C1(C)CC2C1       3.06578    1.510020    1.356670   1.8059   81.53 -0.2437  0.0901  0.3338  1065.8894  0.182720 -387.060587 -387.052547 -387.051603 -387.092402  33.013 -2019.672857 -2033.292312 -2045.147212 -1877.011196
69539    gdb_69540              CC12OC1C1(C)CC2O1       3.16354    1.525070    1.395980   0.2241   74.09 -0.2331  0.0793  0.3124  1022.4252  0.158283 -422.980216 -422.972292 -422.971348 -423.012028  31.881 -1832.906098 -1844.820612 -1855.489520 -1703.357493
69540    gdb_69541              CC12OC1C1(O)CC2C1       3.09809    1.536370    1.376640   2.5948   74.02 -0.2476  0.0718  0.3195  1012.0875  0.159244 -422.986290 -422.978600 -422.977656 -423.017763  31.761 -1836.717588 -1848.778938 -1859.447846 -1706.956257
69541    gdb_69542              OC12CC1C1(O)CC2C1       2.97566    1.552660    1.391100   2.1637   74.33 -0.2429  0.0773  0.3202   997.2860  0.159951 -422.979767 -422.972211 -422.971266 -423.010997  31.998 -1832.624347 -1844.769783 -1855.438064 -1702.710531
69542    gdb_69543              CC12CC1C1(C)CCC21       2.52724    1.514820    1.337810   0.2750   89.28 -0.2244  0.0906  0.3150  1131.4094  0.205690 -351.117020 -351.108345 -351.107401 -351.149431  35.401 -2191.418305 -2206.417025 -2219.457917 -2036.015701
69543    gdb_69544              CC12CC1C1(C)COC21       2.59140    1.554710    1.357450   1.8521   81.98 -0.2366  0.0692  0.3058  1084.8160  0.181984 -387.040372 -387.031927 -387.030982 -387.072709  33.667 -2006.987763 -2020.353077 -2032.207349 -1864.653661
69544    gdb_69545              CC12CC1C1(C)OCC21       2.71361    1.510670    1.364000   1.8769   82.02 -0.2364  0.0777  0.3141  1083.4674  0.181852 -387.044366 -387.035947 -387.035003 -387.076640  33.762 -2009.494034 -2022.875663 -2034.730563 -1867.120399
69545    gdb_69546              CC12CC1C1(O)CCC21       2.58004    1.529750    1.345980   1.1956   81.98 -0.2183  0.0777  0.2960  1085.2122  0.181985 -387.042505 -387.034124 -387.033180 -387.074647  34.285 -2008.326239 -2021.731714 -2033.586614 -1865.869774
69546    gdb_69547              CC12CC1C1(O)COC21       2.65206    1.566860    1.367540   0.7394   74.87 -0.2319  0.0599  0.2918  1038.3853  0.158297 -422.964586 -422.956478 -422.955534 -422.996597  32.479 -1823.098133 -1834.897184 -1845.566092 -1693.674401
69547    gdb_69548              CC12CCC1C1(O)CC21       2.56863    1.531420    1.346000   1.1101   81.79 -0.2307  0.0809  0.3116  1080.3377  0.182067 -387.039691 -387.031297 -387.030353 -387.071837  34.271 -2006.560429 -2019.957746 -2031.812646 -1864.106473
69548    gdb_69549              CC12CN1C1(C)COC21       2.59675    1.631230    1.400770   0.6121   78.40 -0.2266  0.0568  0.2834  1044.8760  0.170234 -403.080818 -403.072514 -403.071570 -403.113030  32.919 -1883.763820 -1896.328433 -1907.590337 -1747.728654
69549    gdb_69550              CC12COC1C1(O)CC21       2.63523    1.570750    1.365870   0.9557   74.48 -0.2379  0.0657  0.3036  1034.3289  0.158312 -422.962607 -422.954472 -422.953528 -422.994629  32.523 -1821.856292 -1833.638401 -1844.307309 -1692.439464
69550    gdb_69551              CC12NC1C1(C)CCC21       2.60122    1.533400    1.342420   1.6877   86.11 -0.2158  0.0807  0.2965  1107.8206  0.194244 -367.159670 -367.151097 -367.150152 -367.192047  34.650 -2069.577393 -2083.750939 -2096.198207 -1920.530828
69551    gdb_69552              CC12NC1C1(C)COC21       2.67559    1.552800    1.362090   3.0684   78.88 -0.2225  0.0674  0.2899  1065.6513  0.170404 -403.078123 -403.069800 -403.068856 -403.110386  32.912 -1882.072683 -1894.625374 -1905.887278 -1746.069520
69552    gdb_69553              CC12NC1C1(C)OCC21       2.78497    1.528890    1.358680   3.1505   78.86 -0.2219  0.0754  0.2972  1063.4103  0.170335 -403.082229 -403.073945 -403.073001 -403.114412  32.992 -1884.649235 -1897.226398 -1908.488302 -1748.595872
69553    gdb_69554              CC12NC1C1(O)CCC21       2.65965    1.542890    1.356980   1.6461   78.80 -0.2190  0.0711  0.2901  1060.5094  0.170453 -403.084183 -403.075820 -403.074876 -403.116406  33.625 -1885.875388 -1898.402978 -1909.664882 -1749.847125
69554    gdb_69555              CC12NC1C1(O)COC21       2.73245    1.569940    1.370870   1.9695   71.65 -0.2263  0.0592  0.2856  1018.5010  0.146753 -439.001899 -438.993925 -438.992981 -439.033812  31.715 -1697.908205 -1708.902162 -1718.978074 -1574.800351
69555    gdb_69556              CC12OC1C1(C)CCC21       2.65458    1.546620    1.345730   1.7449   82.05 -0.2428  0.0811  0.3240  1088.3198  0.181328 -387.046698 -387.038138 -387.037193 -387.079156  34.060 -2010.957385 -2024.250535 -2036.104808 -1868.699212
69556    gdb_69557              CC12OC1C1(C)COC21       2.73740    1.565440    1.363630   2.8858   74.88 -0.2382  0.0585  0.2967  1046.8637  0.157555 -422.964356 -422.956065 -422.955121 -422.996671  32.271 -1822.953806 -1834.638023 -1845.306931 -1693.720837
69557    gdb_69558              CC12OC1C1(C)OCC21       2.85081    1.540670    1.361860   3.0287   74.89 -0.2376  0.0640  0.3016  1044.3083  0.157471 -422.968643 -422.960392 -422.959448 -423.000869  32.358 -1825.643937 -1837.353255 -1848.022163 -1696.355120
69558    gdb_69559              CC12OC1C1(O)CCC21       2.71297    1.556490    1.360590   0.8957   74.78 -0.2412  0.0695  0.3107  1040.7899  0.157596 -422.970617 -422.962289 -422.961344 -423.002896  32.990 -1826.882639 -1838.543639 -1849.211920 -1697.627081
69559    gdb_69560              CC12OC1C1(O)COC21       2.79480    1.584730    1.373030   2.1919   67.69 -0.2427  0.0523  0.2950   999.1749  0.133916 -458.887425 -458.879490 -458.878546 -458.919376  31.059 -1638.345678 -1648.475556 -1657.958472 -1521.999234
69560    gdb_69561              CC12OCC1C1(O)CC21       2.76228    1.527000    1.372620   1.4612   74.59 -0.2424  0.0731  0.3155  1032.0742  0.158175 -422.966535 -422.958392 -422.957448 -422.998554  32.636 -1824.321148 -1836.098237 -1846.767145 -1694.902437
69561    gdb_69562              OC12CC1C1(O)CCC21       2.62414    1.546730    1.353780   2.2816   74.49 -0.2245  0.0747  0.2992  1034.1582  0.158259 -422.964737 -422.956615 -422.955671 -422.996649  33.185 -1823.192887 -1834.983153 -1845.652061 -1693.707032
69562    gdb_69563              OC12CC1C1(O)COC21       2.69925    1.582760    1.375230   0.7056   67.36 -0.2387  0.0570  0.2957   988.0390  0.134590 -458.886383 -458.878573 -458.877629 -458.918088  31.348 -1637.691813 -1647.900130 -1657.383046 -1521.191003
69563    gdb_69564             CC12CC1C1(CC1)C2=O       2.83720    1.473840    1.174330   3.0779   81.84 -0.2339 -0.0055  0.2284  1118.4688  0.158382 -385.875761 -385.867204 -385.866260 -385.908758  32.678 -1904.035498 -1915.553426 -1926.222334 -1775.486515
69564    gdb_69565             CC12CC1C1(CN1)C2=O       2.85636    1.482540    1.175760   4.3412   78.26 -0.2296 -0.0137  0.2160  1096.9789  0.147118 -401.913490 -401.905097 -401.904153 -401.946371  31.784 -1779.106614 -1789.838273 -1799.914185 -1656.862213
69565    gdb_69566             CC12CC1C1(CO1)C2=O       2.88910    1.488140    1.178470   3.5542   74.37 -0.2385 -0.0241  0.2144  1077.9010  0.134427 -421.795811 -421.787532 -421.786588 -421.828640  30.993 -1717.532921 -1727.447563 -1736.930479 -1601.993454
69566    gdb_69567             CC12CN1C1(CC1)C2=O       2.80786    1.539680    1.213720   2.0071   78.32 -0.2397 -0.0191  0.2206  1079.0189  0.146438 -401.915325 -401.906910 -401.905966 -401.948185  31.896 -1780.258093 -1790.975947 -1801.051859 -1658.000515
69567    gdb_69568             CC12NC1C1(CC1)C2=O       2.88540    1.474280    1.173670   3.5806   78.43 -0.2297 -0.0136  0.2161  1102.3107  0.146684 -401.909014 -401.900569 -401.899625 -401.941916  32.023 -1776.297884 -1786.996912 -1797.072824 -1654.066661
69568    gdb_69569             CC12NC1C1(CN1)C2=O       2.90169    1.483100    1.175160   5.0610   74.90 -0.2254 -0.0216  0.2038  1081.1440  0.135372 -417.945678 -417.937402 -417.936458 -417.978453  31.136 -1650.700703 -1660.616600 -1670.099516 -1534.767160
69569    gdb_69570             CC12NC1C1(CO1)C2=O       2.93070    1.487010    1.180450   4.6478   70.89 -0.2331 -0.0320  0.2010  1061.8193  0.122666 -437.826425 -437.818267 -437.817323 -437.859121  30.346 -1588.139310 -1597.240701 -1606.130621 -1478.893758
69570    gdb_69571             CC12OC1C1(CC1)C2=O       2.94037    1.469010    1.174600   2.8531   74.44 -0.2365 -0.0238  0.2127  1087.4163  0.133919 -421.792461 -421.784084 -421.783139 -421.825370  31.333 -1715.430766 -1725.283912 -1734.766201 -1599.941500
69571    gdb_69572             CC12OC1C1(CN1)C2=O       2.95725    1.478630    1.176830   4.2345   71.02 -0.2332 -0.0316  0.2017  1065.9736  0.122578 -437.828578 -437.820373 -437.819429 -437.861350  30.445 -1589.490337 -1598.562235 -1607.452155 -1480.292476
69572    gdb_69573             CC12OC1C1(CO1)C2=O       2.99205    1.483550    1.181700   3.9727   66.99 -0.2402 -0.0419  0.1984  1046.5447  0.109866 -457.708789 -457.700705 -457.699761 -457.741482  29.652 -1526.592600 -1534.851873 -1543.148797 -1424.082730
69573    gdb_69574             OC12CC1C1(CC1)C2=O       2.87080    1.489920    1.181690   2.9533   74.42 -0.2325 -0.0116  0.2210  1068.3940  0.134603 -421.794785 -421.786514 -421.785570 -421.827448  31.576 -1716.889097 -1726.808759 -1736.291675 -1601.245463
69574    gdb_69575             OC12CC1C1(CN1)C2=O       2.88920    1.500970    1.183120   3.7770   70.81 -0.2287 -0.0195  0.2092  1046.7845  0.123252 -437.832131 -437.823981 -437.823037 -437.864769  30.725 -1591.719877 -1600.826287 -1609.716207 -1482.437929
69575    gdb_69576             OC12CC1C1(CO1)C2=O       2.92648    1.507810    1.184710   2.8703   67.07 -0.2369 -0.0294  0.2075  1027.8718  0.110536 -457.714171 -457.706122 -457.705178 -457.746801  29.941 -1529.969853 -1538.251090 -1546.548014 -1427.420450
69576    gdb_69577             CC12CC1C1(CC1)C=C2       3.42112    1.293020    1.180720   0.2022   89.58 -0.2132  0.0227  0.2359  1161.5653  0.183153 -349.945848 -349.937703 -349.936759 -349.977954  33.320 -2084.348955 -2097.903149 -2109.758049 -1942.125922
69577    gdb_69578             CC12CC1C1(CN1)C=C2       3.47813    1.303700    1.185190   1.7573   85.60 -0.2214  0.0142  0.2356  1135.1083  0.172016 -365.986793 -365.978811 -365.977867 -366.018796  32.360 -1961.438139 -1974.205437 -1985.467341 -1825.527847
69578    gdb_69579             CC12CC1C1(CO1)C=C2       3.56208    1.306480    1.183660   1.9935   81.82 -0.2290  0.0031  0.2321  1116.7933  0.159244 -385.869537 -385.861658 -385.860714 -385.901506  31.599 -1900.129882 -1912.073261 -1922.742169 -1770.935820
69579    gdb_69580             CC12NC1C1(CC1)C=C2       3.53164    1.305910    1.179610   1.5568   86.01 -0.2216  0.0174  0.2391  1140.7820  0.171673 -365.985490 -365.977472 -365.976528 -366.017519  32.533 -1960.620495 -1973.365203 -1984.627107 -1824.726519
69580    gdb_69581             CC12NC1C1(CN1)C=C2       3.58720    1.316570    1.184330   2.9846   82.07 -0.2282  0.0089  0.2371  1114.7706  0.160452 -382.025271 -382.017414 -382.016470 -382.057206  31.599 -1836.979259 -1848.935816 -1859.604724 -1707.403671
69581    gdb_69582             CC12NC1C1(CO1)C=C2       3.66239    1.316490    1.184570   3.2853   78.22 -0.2308 -0.0019  0.2289  1097.2095  0.147643 -401.906621 -401.898869 -401.897925 -401.938490  30.859 -1774.796255 -1785.930147 -1796.006059 -1651.916815
69582    gdb_69583             CC12OC1C1(CC1)C=C2       3.63238    1.312270    1.179670   1.8480   81.96 -0.2325  0.0052  0.2377  1123.0755  0.158845 -385.871975 -385.864003 -385.863059 -385.904042  31.884 -1901.659749 -1913.544770 -1924.213678 -1772.527182
69583    gdb_69584             CC12OC1C1(CN1)C=C2       3.68669    1.322490    1.184700   2.5040   78.09 -0.2383 -0.0037  0.2346  1097.3484  0.147634 -401.910893 -401.903090 -401.902146 -401.942849  30.939 -1777.476973 -1788.578863 -1798.654775 -1654.652127
69584    gdb_69585             CC12OC1C1(CO1)C=C2       3.76482    1.322830    1.184570   3.3489   74.17 -0.2489 -0.0147  0.2342  1079.9415  0.134827 -421.791219 -421.783518 -421.782574 -421.823121  30.202 -1714.651400 -1724.928742 -1734.411658 -1598.530232
69585    gdb_69586             OC12CC1C1(CC1)C=C2       3.49770    1.305420    1.185360   1.2501   81.95 -0.2183  0.0184  0.2367  1109.2220  0.159388 -385.867495 -385.859604 -385.858660 -385.899365  32.247 -1898.848509 -1910.784358 -1921.453266 -1769.592323
69586    gdb_69587             OC12CC1C1(CN1)C=C2       3.55248    1.316760    1.190900   1.4190   78.02 -0.2268  0.0093  0.2361  1082.6642  0.148230 -401.907949 -401.900221 -401.899277 -401.939721  31.289 -1775.629587 -1786.778539 -1796.854451 -1652.689279
69587    gdb_69588             OC12CC1C1(CO1)C=C2       3.63668    1.319970    1.189720   1.5046   74.21 -0.2328 -0.0022  0.2306  1064.1369  0.135437 -421.790201 -421.782580 -421.781636 -421.821935  30.528 -1714.012596 -1724.340139 -1733.823055 -1597.786006
69588    gdb_69589              CC12CC1C1(CC1)CC2       3.10218    1.270650    1.177090   0.2147   89.77 -0.2380  0.0911  0.3291  1203.6445  0.207118 -351.153299 -351.144865 -351.143920 -351.185692  34.678 -2214.183704 -2229.333654 -2242.373919 -2058.769805
69589    gdb_69590              CC12CC1C1(CC1)CO2       3.27401    1.296840    1.206940   1.2414   82.65 -0.2222  0.0892  0.3114  1151.0934  0.182809 -387.070563 -387.062294 -387.061350 -387.102931  33.303 -2025.932887 -2039.408643 -2051.263543 -1883.618238
69590    gdb_69591              CC12CC1C1(CC1)OC2       3.31143    1.300640    1.218700   1.5161   83.11 -0.2265  0.0903  0.3168  1146.1962  0.182833 -387.075193 -387.066949 -387.066005 -387.107478  33.261 -2028.838253 -2042.329697 -2054.184597 -1886.471522
69591    gdb_69592              CC12CC1C1(CN1)CO2       3.35925    1.302190    1.198360   2.1414   78.98 -0.2243  0.0775  0.3018  1129.0320  0.171578 -403.112650 -403.104495 -403.103550 -403.145030  32.424 -1903.738687 -1916.396798 -1927.658075 -1767.808942
69592    gdb_69593              CC12CC1C1(CO1)CC2       3.23677    1.274700    1.166410   2.0429   82.29 -0.2489  0.0835  0.3324  1164.3647  0.183205 -387.079423 -387.071246 -387.070302 -387.111703  32.998 -2031.492617 -2045.026103 -2056.881003 -1889.122747
69593    gdb_69594              CC12CC1C1(CO1)CO2       3.44161    1.302850    1.192120   1.5909   75.24 -0.2341  0.0769  0.3110  1112.2667  0.158721 -422.995196 -422.987128 -422.986184 -423.027557  31.706 -1842.306183 -1854.130335 -1864.799243 -1713.102080
69594    gdb_69595              CC12CCC3(CC3)C1O2       3.29337    1.285730    1.175120   1.7910   82.53 -0.2496  0.0943  0.3438  1165.5855  0.182818 -387.084740 -387.076415 -387.075471 -387.117187  33.314 -2034.829082 -2048.269697 -2060.124597 -1892.564006
69595    gdb_69596              CC12CCC3(CN3)C1N2       3.28162    1.279420    1.170150   2.9417   82.44 -0.2318  0.0716  0.3034  1161.1716  0.184598 -383.239504 -383.231325 -383.230381 -383.271811  32.915 -1971.069775 -1984.601379 -1996.456279 -1828.356658
69596    gdb_69597              CC12CCC3(CN3)C1O2       3.37529    1.287390    1.174660   2.9017   78.81 -0.2396  0.0800  0.3196  1142.7836  0.171685 -403.125172 -403.117039 -403.116095 -403.157465  32.337 -1911.596354 -1924.268271 -1935.530175 -1775.612017
69597    gdb_69598              CC12CCC3(CO3)C1N2       3.34249    1.283140    1.164550   2.6451   78.69 -0.2450  0.0770  0.3221  1143.3592  0.171830 -403.123339 -403.115256 -403.114312 -403.155622  32.185 -1910.446130 -1923.149423 -1934.411327 -1774.455517
69598    gdb_69599              CC12CCC3(CO3)C1O2       3.43210    1.290930    1.169760   3.3077   75.03 -0.2505  0.0779  0.3284  1125.1141  0.158884 -423.007779 -422.999745 -422.998800 -423.040039  31.610 -1850.202129 -1862.047616 -1872.715897 -1720.934647
69599    gdb_69600              CC12COC3(CC3)C1N2       3.43242    1.306440    1.216510   1.2504   79.40 -0.2311  0.0912  0.3223  1125.1799  0.171612 -403.120100 -403.111990 -403.111046 -403.152328  32.359 -1908.413629 -1921.099978 -1932.361882 -1772.388503
69600    gdb_69601              CC12COC3(CC3)C1O2       3.51934    1.312150    1.205070   2.3165   76.07 -0.2334  0.0886  0.3220  1114.1866  0.158377 -423.000886 -422.992754 -422.991809 -423.033264  31.903 -1845.876709 -1857.660701 -1868.328981 -1716.683274
69601    gdb_69602              OC12CC1C1(CC1)CC2       3.16213    1.282210    1.183170   1.2839   82.38 -0.2398  0.0817  0.3215  1151.4991  0.183409 -387.076167 -387.068000 -387.067056 -387.108327  33.584 -2029.449447 -2042.989209 -2054.844109 -1887.004277
69602    gdb_69603              OC12CC1C1(CC1)OC2       3.37565    1.312380    1.223760   1.3674   75.76 -0.2303  0.0704  0.3007  1094.9768  0.159086 -422.996264 -422.988299 -422.987355 -423.028284  32.184 -1842.976363 -1854.865148 -1865.534056 -1713.558279
69603    gdb_69604              OC12CC1C1(CO1)CC2       3.29971    1.286780    1.173010   1.9693   74.97 -0.2521  0.0766  0.3287  1111.6776  0.159480 -423.002166 -422.994252 -422.993308 -423.034214  31.903 -1846.679921 -1858.600709 -1869.269617 -1717.279407
69604    gdb_69605             CC12CC1C1(CC21)C#C       3.25612    1.220120    1.154680   1.0353   87.77 -0.2035  0.0381  0.2417  1168.0148  0.157523 -348.658283 -348.649821 -348.648876 -348.690765  33.982 -1904.241949 -1915.820118 -1926.488398 -1775.625822
69605    gdb_69606             CC12CC1C1(CC21)C#N       3.27756    1.222810    1.160340   4.5751   81.64 -0.2297  0.0174  0.2471  1140.2066  0.147545 -364.766282 -364.758245 -364.757301 -364.798558  31.631 -1823.408122 -1834.363802 -1844.439714 -1701.040102
69606    gdb_69607             CC12CC1C1(CN21)C#C       3.30575    1.258860    1.202020   1.5047   84.08 -0.2179  0.0190  0.2369  1125.1755  0.145569 -364.696599 -364.688271 -364.687326 -364.729000  33.152 -1779.681412 -1790.454487 -1800.529771 -1657.391831
69607    gdb_69608             CC12CC1C1(CN21)C#N       3.32253    1.262030    1.207340   4.6990   78.08 -0.2441 -0.0025  0.2416  1098.5795  0.135388 -380.802108 -380.794166 -380.793222 -380.834322  30.952 -1697.285088 -1707.411201 -1716.894117 -1581.255537
69608    gdb_69609             CC12CC1C1(NC21)C#C       3.49070    1.198570    1.152200   1.4305   84.69 -0.2050  0.0265  0.2316  1152.9028  0.146013 -364.698601 -364.690308 -364.689364 -364.730944  33.112 -1780.937685 -1791.732723 -1801.808635 -1658.611709
69609    gdb_69610             CC12CC1C1(NC21)C#N       3.49625    1.204650    1.158660   3.7538   78.68 -0.2304  0.0046  0.2351  1124.3857  0.135896 -380.804126 -380.796235 -380.795291 -380.836281  30.853 -1698.551401 -1708.709517 -1718.192433 -1582.484827
69610    gdb_69611             CC12CC1C1(OC21)C#C       3.62046    1.189440    1.152870   2.0477   80.38 -0.2263  0.0121  0.2385  1139.5365  0.133230 -384.581099 -384.572901 -384.571957 -384.613429  32.336 -1719.475061 -1729.441159 -1738.924075 -1603.878491
69611    gdb_69612             CC12CC1C1(OC21)C#N       3.63253    1.193690    1.158100   4.5790   74.46 -0.2520 -0.0112  0.2408  1112.0241  0.122981 -400.684758 -400.676927 -400.675983 -400.716916  30.209 -1635.917846 -1645.225059 -1654.114979 -1526.590718
69612    gdb_69613             CC12CN1C1(CC21)C#C       3.25397    1.279350    1.198920   2.0170   84.33 -0.2167  0.0259  0.2426  1122.3557  0.145685 -364.697028 -364.688726 -364.687782 -364.729384  33.122 -1779.950614 -1790.740004 -1800.815916 -1657.632794
69613    gdb_69614             CC12CN1C1(CC21)C#N       3.27445    1.282480    1.205170   5.3531   78.21 -0.2434  0.0037  0.2471  1095.2673  0.135525 -380.803296 -380.795382 -380.794438 -380.835472  30.896 -1698.030569 -1708.174252 -1717.657168 -1581.977172
69614    gdb_69615             CC12NC1C1(CC21)C#C       3.43933    1.210360    1.149470   1.9340   84.43 -0.2049  0.0366  0.2414  1150.6078  0.145952 -364.700935 -364.692619 -364.691675 -364.733303  33.219 -1782.402291 -1793.182896 -1803.258808 -1660.092002
69615    gdb_69616             CC12NC1C1(CC21)C#N       3.46057    1.213390    1.155080   4.6917   78.36 -0.2288  0.0159  0.2447  1122.6266  0.135942 -380.808861 -380.800968 -380.800024 -380.841028  30.875 -1701.522656 -1711.679517 -1721.162433 -1585.463612
69616    gdb_69617             CC12NC1C1(NC21)C#C       3.62756    1.191620    1.149700   2.7946   81.52 -0.2023  0.0239  0.2263  1137.0916  0.134125 -380.730502 -380.722294 -380.721350 -380.762817  32.481 -1652.351679 -1662.310874 -1671.793790 -1536.385505
69617    gdb_69618             CC12NC1C1(NC21)C#N       3.63602    1.197080    1.156130   4.2741   75.55 -0.2253  0.0021  0.2274  1108.6374  0.123954 -396.835954 -396.828137 -396.827193 -396.868094  30.247 -1569.919586 -1579.234958 -1588.124878 -1460.220973
69618    gdb_69619             CC12NC1C1(OC21)C#C       3.77809    1.181170    1.149480   3.5336   77.20 -0.2227  0.0099  0.2326  1124.5037  0.121434 -400.612859 -400.604769 -400.603825 -400.645125  31.649 -1590.800576 -1599.945265 -1608.835185 -1481.541219
69619    gdb_69620             CC12NC1C1(OC21)C#N       3.79194    1.184860    1.154930   5.3121   71.34 -0.2436 -0.0136  0.2301  1096.9903  0.111129 -416.716389 -416.708655 -416.707711 -416.748501  29.545 -1507.162411 -1515.641313 -1523.938237 -1404.183792
69620    gdb_69621             CC12OC1C1(CC21)C#C       3.57611    1.202860    1.146120   1.6416   80.45 -0.2213  0.0290  0.2503  1135.7750  0.133199 -384.588095 -384.579852 -384.578908 -384.620459  32.528 -1723.865114 -1733.802974 -1743.285890 -1608.289879
69621    gdb_69622             CC12OC1C1(CC21)C#N       3.60196    1.204680    1.151260   3.8756   74.50 -0.2522  0.0080  0.2602  1108.2395  0.123160 -400.695161 -400.687330 -400.686386 -400.727334  30.202 -1642.445822 -1651.753035 -1660.642955 -1533.128106
69622    gdb_69623             CC12OC1C1(NC21)C#C       3.78786    1.184020    1.144940   3.0126   77.56 -0.2190  0.0166  0.2356  1122.9106  0.121462 -400.617718 -400.609592 -400.608648 -400.650020  31.750 -1593.849642 -1602.971740 -1611.861661 -1484.612875
69623    gdb_69624             CC12OC1C1(NC21)C#N       3.80151    1.187830    1.150970   3.7027   71.72 -0.2475 -0.0057  0.2418  1094.9662  0.111280 -416.722383 -416.714649 -416.713705 -416.754504  29.519 -1510.923700 -1519.402602 -1527.699526 -1407.950728
69624    gdb_69625             CC12OC1C1(OC21)C#C       3.95043    1.174650    1.144150   3.2900   73.36 -0.2434  0.0021  0.2455  1110.4324  0.108717 -420.498772 -420.490750 -420.489806 -420.531044  30.945 -1531.480895 -1539.779702 -1548.076626 -1428.962867
69625    gdb_69626             CC12OC1C1(OC21)C#N       3.96952    1.176870    1.149360   4.5082   67.61 -0.2763 -0.0218  0.2545  1083.3763  0.098468 -436.601402 -436.593756 -436.592812 -436.633487  28.801 -1447.277972 -1454.923542 -1462.627470 -1351.019974
69626    gdb_69627             OC12CC1C1(CC21)C#C       3.38125    1.216070    1.157110   0.6947   79.93 -0.2066  0.0344  0.2410  1119.2143  0.133900 -384.579567 -384.571476 -384.570532 -384.611670  32.739 -1718.513718 -1728.546959 -1738.029875 -1602.774703
69627    gdb_69628             OC12CC1C1(CC21)C#N       3.39233    1.223170    1.164770   5.4151   74.31 -0.2354  0.0155  0.2509  1091.5094  0.123796 -400.686616 -400.678899 -400.677955 -400.718558  30.486 -1637.083757 -1646.462507 -1655.352427 -1527.621087
69628    gdb_69629             OC12CC1C1(NC21)C#C       3.61420    1.198690    1.156430   1.1533   77.18 -0.2101  0.0247  0.2348  1103.7258  0.122304 -400.619189 -400.611215 -400.610271 -400.651217  31.954 -1594.772708 -1603.990188 -1612.880108 -1485.364004
69629    gdb_69630             OC12CC1C1(NC21)C#N       3.62377    1.204250    1.162960   4.3267   71.28 -0.2364  0.0025  0.2389  1075.4293  0.112150 -416.724312 -416.716743 -416.715798 -416.756141  29.701 -1512.134165 -1520.716606 -1529.012902 -1408.977961
69630    gdb_69631             OC12CC1C1(OC21)C#C       3.74203    1.191360    1.157710   1.2647   72.90 -0.2318  0.0099  0.2417  1089.5171  0.109612 -420.501028 -420.493188 -420.492244 -420.532978  31.127 -1532.896555 -1541.309569 -1549.606493 -1430.176470
69631    gdb_69632             OC12CC1C1(OC21)C#N       3.75993    1.194780    1.163220   4.8277   67.10 -0.2583 -0.0138  0.2446  1062.2291  0.099286 -436.604239 -436.596763 -436.595819 -436.636011  29.022 -1449.058216 -1456.810462 -1464.514390 -1352.603807
69632    gdb_69633             CC12CC1C1(CC21)C=O       3.49455    1.171670    1.134840   3.3436   81.93 -0.2180 -0.0221  0.1959  1168.9301  0.157806 -385.840416 -385.832051 -385.831107 -385.873056  32.568 -1881.856193 -1893.494602 -1904.163510 -1753.083188
69633    gdb_69634             CC12CC1C1(CN21)C=O       3.51989    1.214370    1.175470   3.7793   77.91 -0.2321 -0.0402  0.1919  1128.0744  0.145809 -401.874839 -401.866548 -401.865604 -401.907531  31.833 -1754.852764 -1765.648429 -1775.724341 -1632.489764
69634    gdb_69635             CC12CC1C1(NC21)C=O       3.73007    1.172940    1.138670   2.9810   78.99 -0.2172 -0.0333  0.1838  1146.4984  0.146501 -401.881678 -401.873538 -401.872594 -401.914063  31.596 -1759.144298 -1770.034717 -1780.110629 -1636.588653
69635    gdb_69636             CC12CC1C1(OC21)C=O       3.83516    1.151570    1.124770   4.1263   74.47 -0.2383 -0.0428  0.1955  1145.2511  0.133260 -421.757455 -421.749251 -421.748307 -421.790159  31.103 -1693.464186 -1703.425891 -1712.908807 -1577.846280
69636    gdb_69637             CC12CN1C1(CC21)C=O       3.48851    1.219020    1.181100   3.4517   78.00 -0.2316 -0.0297  0.2019  1124.1250  0.146094 -401.880954 -401.872758 -401.871813 -401.913450  31.709 -1758.689981 -1769.545260 -1779.620544 -1636.203990
69637    gdb_69638             CC12NC1C1(CC21)C=O       2.99276    1.302610    1.179260   3.0754   78.66 -0.2175 -0.0160  0.2015  1121.1516  0.146559 -401.884628 -401.876486 -401.875542 -401.917149  31.624 -1760.995449 -1771.884613 -1781.960525 -1638.525145
69638    gdb_69639             CC12NC1C1(NC21)C=O       3.88369    1.159830    1.137700   4.1807   75.59 -0.2134 -0.0352  0.1782  1132.0726  0.134608 -417.912682 -417.904625 -417.903680 -417.945041  30.969 -1629.995416 -1640.048737 -1649.531026 -1513.800829
69639    gdb_69640             CC12NC1C1(OC21)C=O       4.01267    1.138210    1.122800   5.2725   71.12 -0.2316 -0.0449  0.1867  1131.3560  0.121451 -437.788610 -437.780496 -437.779552 -437.821289  30.431 -1564.410057 -1573.539058 -1582.428978 -1455.153838
69640    gdb_69641             CC12OC1C1(CC21)C=O       3.10769    1.292800    1.170410   2.9936   74.54 -0.2405 -0.0228  0.2177  1108.3286  0.133692 -421.770474 -421.762374 -421.761430 -421.803035  30.995 -1701.633726 -1711.660692 -1721.143608 -1585.926086
69641    gdb_69642             CC12OC1C1(NC21)C=O       3.24281    1.271940    1.166620   3.3595   71.93 -0.2390 -0.0350  0.2040  1096.5921  0.121702 -437.798801 -437.790799 -437.789855 -437.831311  30.321 -1570.805002 -1580.004284 -1588.894204 -1461.442733
69642    gdb_69643             CC12OC1C1(OC21)C=O       4.21928    1.125830    1.116660   4.4888   67.29 -0.2562 -0.0503  0.2059  1119.1945  0.108735 -457.673673 -457.665634 -457.664690 -457.706357  29.715 -1504.556994 -1512.844505 -1521.141429 -1402.041476
69643    gdb_69644             OC12CC1C1(CC21)C=O       2.93639    1.315890    1.192070   2.3152   74.51 -0.2212 -0.0196  0.2015  1087.7490  0.134458 -421.763527 -421.755632 -421.754688 -421.795733  31.149 -1697.274421 -1707.430026 -1716.912942 -1581.344015
69644    gdb_69645             OC12CC1C1(NC21)C=O       3.87098    1.169300    1.143860   2.7131   71.46 -0.2231 -0.0355  0.1876  1097.0988  0.122860 -437.802312 -437.794524 -437.793580 -437.834333  30.384 -1573.008186 -1582.341755 -1591.231675 -1463.339065
69645    gdb_69646             OC12CC1C1(OC21)C=O       3.97295    1.149940    1.130820   3.7477   67.00 -0.2440 -0.0449  0.1991  1094.6089  0.109641 -457.677447 -457.669604 -457.668660 -457.709765  29.888 -1506.925213 -1515.335716 -1523.632640 -1404.180027
69646    gdb_69647              CC12CC1C1(CCC1)C2       3.71586    1.142970    1.061440   0.2753   90.20 -0.2384  0.0922  0.3305  1271.1937  0.206109 -351.124437 -351.115788 -351.114844 -351.157354  34.690 -2196.072540 -2211.087575 -2224.128467 -2040.987455
69647    gdb_69648              CC12CC1C1(CCC1)O2       3.76724    1.220440    1.113140   1.4384   83.02 -0.2260  0.0808  0.3068  1196.8724  0.181895 -387.051239 -387.042837 -387.041893 -387.083919  33.387 -2013.806903 -2027.199200 -2039.054100 -1871.688037
69648    gdb_69649              CC12CC1C1(CCO1)C2       3.92835    1.165880    1.074370   1.7493   83.20 -0.2358  0.0807  0.3165  1221.4214  0.182329 -387.052668 -387.044155 -387.043211 -387.086001  33.026 -2014.703613 -2028.026257 -2039.881157 -1872.994511
69649    gdb_69650              CC12CC1C1(COC1)C2       3.94347    1.117360    1.031990   2.1894   82.53 -0.2412  0.0714  0.3126  1243.9236  0.182347 -387.042856 -387.034330 -387.033386 -387.076234  32.860 -2008.546495 -2021.860981 -2033.715881 -1866.865630
69650    gdb_69651              CC12CC1C1(COC1)O2       3.94305    1.200790    1.091200   2.6293   75.49 -0.2380  0.0705  0.3085  1165.4951  0.158030 -422.966942 -422.958680 -422.957736 -422.999856  31.619 -1824.576544 -1836.278959 -1846.947867 -1695.719453
69651    gdb_69652              CC12CC3(CCC3)C1N2       3.85368    1.139910    1.066240   1.4875   86.47 -0.2422  0.0865  0.3287  1249.5179  0.194933 -367.168832 -367.160342 -367.159398 -367.201620  33.786 -2075.326630 -2089.552259 -2102.000155 -1926.537971
69652    gdb_69653              CC12CC3(CCC3)C1O2       3.98528    1.138420    1.069720   1.7844   82.94 -0.2417  0.0856  0.3272  1233.5864  0.181862 -387.050478 -387.042003 -387.041059 -387.083317  33.343 -2013.329369 -2026.675857 -2038.530757 -1871.310277
69653    gdb_69654              CC12CC3(CCO3)C1N2       4.10381    1.162340    1.081080   2.4612   79.47 -0.2365  0.0742  0.3107  1198.9769  0.171081 -403.096533 -403.088181 -403.087236 -403.129665  32.139 -1893.625124 -1906.159616 -1917.420893 -1758.167266
69654    gdb_69655              CC12CC3(CCO3)C1O2       4.19276    1.157380    1.081180   3.3533   75.84 -0.2323  0.0721  0.3044  1186.5232  0.157993 -422.974272 -422.965966 -422.965022 -423.007374  31.659 -1829.176185 -1840.850990 -1851.519898 -1700.437066
69655    gdb_69656              CC12CC3(COC3)C1N2       4.08737    1.113920    1.037370   1.7068   78.89 -0.2460  0.0603  0.3063  1222.2430  0.171081 -403.086190 -403.077826 -403.076882 -403.119370  31.985 -1887.134799 -1899.661761 -1910.923665 -1751.707061
69656    gdb_69657              CC12CC3(COC3)C1O2       4.25380    1.111910    1.040930   2.4984   75.32 -0.2435  0.0709  0.3144  1205.9758  0.158066 -422.967810 -422.959476 -422.958532 -423.001003  31.510 -1825.121222 -1836.778456 -1847.447364 -1696.439206
69657    gdb_69658              CC12CN1C1(COC1)C2       4.00859    1.170930    1.080870   2.8085   78.73 -0.2371  0.0644  0.3015  1188.2623  0.170572 -403.085299 -403.076910 -403.075966 -403.118435  32.132 -1886.575688 -1899.086963 -1910.348867 -1751.120340
69658    gdb_69659              OC12CC1C1(CCC1)C2       3.81385    1.147390    1.067370   1.1338   82.71 -0.2436  0.0834  0.3271  1215.0780  0.182510 -387.046695 -387.038346 -387.037401 -387.079277  33.560 -2010.955502 -2024.381057 -2036.235330 -1868.775140
69659    gdb_69660              OC12CC1C1(CCO1)C2       4.04914    1.169240    1.080400   0.6817   75.65 -0.2372  0.0768  0.3140  1165.8954  0.158642 -422.974262 -422.966021 -422.965077 -423.007320  31.924 -1829.169910 -1840.885503 -1851.554411 -1700.403180
69660    gdb_69661              OC12CC1C1(COC1)C2       4.05875    1.120070    1.037030   2.5291   75.09 -0.2430  0.0726  0.3155  1188.0745  0.158679 -422.964844 -422.956599 -422.955654 -422.997945  31.743 -1823.260030 -1834.973113 -1845.641393 -1694.520284
69661    gdb_69662               CC12CC1C1=CCCC21       3.43092    1.379680    1.160800   0.6029   89.92 -0.2168  0.0236  0.2404  1143.9369  0.183822 -349.920850 -349.912993 -349.912049 -349.952706  32.112 -2068.662485 -2082.397402 -2094.252302 -1926.282575
69662    gdb_69663               CC12CC1C1=CCOC21       3.48334    1.464100    1.211070   1.4121   82.58 -0.2241  0.0070  0.2312  1075.4692  0.159757 -385.836597 -385.828927 -385.827983 -385.868411  30.513 -1879.459736 -1891.534264 -1902.203172 -1750.168409
69663    gdb_69664               CC12CN1C1=NCCC21       3.61471    1.446970    1.216710   3.5429   80.29 -0.2316  0.0033  0.2349  1072.3576  0.160731 -382.019302 -382.011686 -382.010742 -382.051011  30.351 -1833.233658 -1845.341444 -1856.010352 -1703.516253
69664    gdb_69665               CC12NC1C1=CCCC21       3.54429    1.387600    1.169550   1.6165   86.55 -0.2185  0.0163  0.2347  1120.8262  0.172302 -365.957168 -365.949421 -365.948476 -365.988966  31.373 -1942.848185 -1955.762948 -1967.024224 -1806.809254
69665    gdb_69666               CC12NC1C1=CCOC21       3.56757    1.474800    1.215470   2.2354   79.36 -0.2222  0.0009  0.2231  1055.3152  0.148046 -401.869971 -401.862387 -401.861443 -401.901777  29.809 -1751.798050 -1763.037364 -1773.113276 -1628.879077
69666    gdb_69667               CC12OC1C1=CCCC21       3.61527    1.400620    1.174560   1.5012   82.26 -0.2318  0.0065  0.2383  1099.6274  0.159524 -385.842509 -385.834810 -385.833866 -385.874342  30.708 -1883.169569 -1895.225900 -1905.894808 -1753.890165
69667    gdb_69668               CC12OC1C1=CCOC21       3.63182    1.487600    1.221460   1.9264   75.13 -0.2338 -0.0086  0.2252  1034.9962  0.135280 -421.754482 -421.746944 -421.746000 -421.786328  29.143 -1691.598602 -1701.978228 -1711.461144 -1575.442293
69668    gdb_69669               OC12CC1C1=CCCC21       3.51850    1.385580    1.166460   1.4766   82.28 -0.2166  0.0202  0.2368  1092.9078  0.160077 -385.843692 -385.836071 -385.835127 -385.875355  31.031 -1883.911912 -1896.017188 -1906.686097 -1754.525832
69669    gdb_69670               OC12CC1C1=CCOC21       3.57320    1.470080    1.218070   1.3996   74.95 -0.2222  0.0037  0.2259  1025.1210  0.136093 -421.759334 -421.751971 -421.751026 -421.790834  29.358 -1694.643275 -1705.132716 -1714.615004 -1578.269849
69670    gdb_69671             CC12CC1C1C(C#C)C21       3.24714    1.269850    1.167830   1.0258   86.10 -0.2091  0.0425  0.2516  1145.2873  0.157746 -348.646911 -348.638568 -348.637623 -348.679335  33.468 -1897.105917 -1908.758759 -1919.427039 -1768.453394
69671    gdb_69672             CC12CC1C1C(C#C)N21       3.17917    1.332380    1.235600   1.2953   83.09 -0.2172  0.0243  0.2415  1095.1773  0.145879 -364.685670 -364.677448 -364.676504 -364.718005  32.667 -1772.823367 -1783.662957 -1793.738869 -1650.492370
69672    gdb_69673             CC12CC1C1C(C#N)C21       3.24731    1.291130    1.185140   4.4746   80.28 -0.2285  0.0225  0.2510  1110.6325  0.147589 -364.755843 -364.747876 -364.746932 -364.788091  31.306 -1816.857556 -1827.857161 -1837.933073 -1694.471965
69673    gdb_69674             CC12CC1C1C(C#N)N21       3.18228    1.355560    1.254340   3.6789   77.32 -0.2394  0.0026  0.2420  1061.4712  0.135587 -380.792415 -380.784554 -380.783610 -380.824580  30.584 -1691.202643 -1701.379584 -1710.862500 -1575.142344
69674    gdb_69675             CC12CC1N1C(C#C)C21       3.41142    1.291360    1.176850   1.5837   82.91 -0.2180  0.0241  0.2420  1116.6859  0.145921 -364.683248 -364.675020 -364.674076 -364.715592  32.610 -1771.303540 -1782.139365 -1792.215277 -1648.978190
69675    gdb_69676             CC12CC1N1C(C#N)C21       3.39979    1.315110    1.195370   3.7964   77.10 -0.2400  0.0022  0.2422  1082.1567  0.135631 -380.789900 -380.782030 -380.781086 -380.822083  30.526 -1689.624458 -1699.795752 -1709.278668 -1573.575454
69676    gdb_69677             CC12CN1C1C(C#C)C21       3.40410    1.277790    1.182120   1.3887   82.74 -0.2233  0.0342  0.2575  1117.2888  0.146010 -364.687915 -364.679705 -364.678761 -364.720258  32.605 -1774.232124 -1785.079245 -1795.155157 -1651.906147
69677    gdb_69678             CC12CN1C1C(C#N)C21       3.39336    1.299230    1.200630   3.7696   77.02 -0.2420  0.0136  0.2556  1082.9207  0.135797 -380.795737 -380.787900 -380.786956 -380.827906  30.469 -1693.287228 -1703.479230 -1712.962146 -1577.229439
69678    gdb_69679             CC12NC1C1C(C#C)C21       3.23324    1.323250    1.203510   2.7105   82.98 -0.2007  0.0481  0.2489  1107.9220  0.146045 -364.686242 -364.678029 -364.677085 -364.718547  32.715 -1773.182302 -1784.027540 -1794.103452 -1650.832479
69679    gdb_69680             CC12NC1C1C(C#N)C21       3.23391    1.356300    1.228250   5.9783   77.24 -0.2227  0.0297  0.2525  1068.9971  0.135948 -380.797346 -380.789537 -380.788592 -380.829432  30.506 -1694.296890 -1704.506462 -1713.988750 -1578.187018
69680    gdb_69681             CC12OC1C1C(C#C)C21       3.16656    1.390290    1.243370   2.6071   78.66 -0.2237  0.0387  0.2624  1069.1535  0.133352 -384.575009 -384.566876 -384.565932 -384.607302  31.985 -1715.653532 -1725.660418 -1735.143334 -1600.033743
69681    gdb_69682             CC12OC1C1C(C#N)C21       3.17360    1.420540    1.266760   6.0504   73.08 -0.2511  0.0193  0.2704  1033.2631  0.123204 -400.684519 -400.676779 -400.675835 -400.716602  29.803 -1635.767871 -1645.132188 -1654.022108 -1526.393680
69682    gdb_69683             OC12CC1C1C(C#C)C21       3.26001    1.289440    1.179890   1.9442   78.40 -0.2082  0.0375  0.2457  1090.1575  0.134177 -384.568088 -384.560125 -384.559181 -384.600133  32.199 -1711.310542 -1721.424104 -1730.907020 -1595.535131
69683    gdb_69684             OC12CC1C1C(C#N)C21       3.26378    1.311220    1.197470   5.2077   72.72 -0.2275  0.0171  0.2446  1055.9603  0.123980 -400.676398 -400.668811 -400.667867 -400.708262  30.043 -1630.671870 -1640.132196 -1649.022116 -1521.160255
69684    gdb_69685             OC12CC1N1C(C#C)C21       3.43603    1.309750    1.188420   2.4311   75.19 -0.2220  0.0198  0.2417  1061.4917  0.122159 -400.603858 -400.595937 -400.594993 -400.635914  31.476 -1585.152367 -1594.403105 -1603.293025 -1475.761233
69685    gdb_69686             OC12CC1N1C(C#N)C21       3.42048    1.336480    1.208870   2.8249   69.54 -0.2444 -0.0023  0.2421  1026.5322  0.111853 -416.710189 -416.702633 -416.701689 -416.742072  29.383 -1503.271856 -1511.862454 -1520.159378 -1400.149537
69686    gdb_69687             CC12CC1C1C(C=O)C21       3.13210    1.212240    1.153590   3.1160   80.35 -0.2162 -0.0244  0.1917  1161.2101  0.157607 -385.822060 -385.813674 -385.812730 -385.855462  32.261 -1870.337638 -1881.962869 -1892.631777 -1742.042795
69687    gdb_69688             CC12CC1C1C(C=O)N21       2.80777    1.451640    1.304650   2.8071   76.97 -0.2270 -0.0313  0.1957  1056.2113  0.145452 -401.859617 -401.851246 -401.850302 -401.892905  31.589 -1745.300822 -1756.046286 -1766.122198 -1623.311817
69688    gdb_69689               CC12CC1C1C2N1C=O       4.59223    1.047950    0.986400   3.9043   79.14 -0.2269  0.0049  0.2318  1238.6499  0.146250 -401.885315 -401.877150 -401.876206 -401.917982  31.309 -1761.426548 -1772.301279 -1782.377191 -1639.047860
69689    gdb_69690             CC12CC1N1C(C=O)C21       3.56905    1.286380    1.168070   3.2006   76.87 -0.2279 -0.0313  0.1966  1106.4986  0.145423 -401.857286 -401.848885 -401.847941 -401.890549  31.557 -1743.838098 -1754.564737 -1764.640649 -1621.833406
69690    gdb_69691             CC12CN1C1C(C=O)C21       3.00014    1.363090    1.246200   1.7670   76.72 -0.2254 -0.0312  0.1942  1082.1829  0.145673 -401.862190 -401.853800 -401.852856 -401.895756  31.513 -1746.915403 -1757.648944 -1767.724856 -1625.100845
69691    gdb_69692             CC12NC1C1C(C=O)C21       2.91631    1.417300    1.268810   4.5541   77.10 -0.2155  0.0114  0.2270  1066.6779  0.146474 -401.870950 -401.862966 -401.862022 -401.903369  31.185 -1752.412381 -1763.400691 -1773.476603 -1629.878071
69692    gdb_69693               CC12NC1C1C2N1C=O       3.65533    1.338550    1.245880   5.4650   73.91 -0.2289  0.0310  0.2599  1050.4151  0.134989 -417.927062 -417.919236 -417.918291 -417.959204  30.232 -1639.018995 -1649.217271 -1658.699560 -1522.688239
69693    gdb_69694             CC12OC1C1C(C=O)C21       2.90035    1.465740    1.292730   4.3902   72.69 -0.2294 -0.0011  0.2283  1038.0929  0.133591 -421.757433 -421.749443 -421.748498 -421.790018  30.607 -1693.450381 -1703.546373 -1713.028661 -1577.757801
69694    gdb_69695               CC12OC1C1C2N1C=O       4.87044    1.056280    0.996240   4.6887   71.76 -0.2412  0.0054  0.2466  1197.7228  0.121725 -437.804699 -437.796709 -437.795765 -437.837329  29.940 -1574.506050 -1583.712862 -1592.602782 -1465.219082
69695    gdb_69696             OC12CC1C1C(C=O)C21       3.14163    1.232660    1.164850   3.8893   72.82 -0.2166 -0.0279  0.1887  1105.2699  0.134011 -421.743001 -421.734989 -421.734045 -421.776046  31.001 -1684.394171 -1694.476358 -1703.959274 -1568.990246
69696    gdb_69697               OC12CC1C1C2N1C=O       4.73424    1.047150    0.989240   3.4405   71.43 -0.2330  0.0021  0.2351  1185.6645  0.122546 -437.805761 -437.797921 -437.796977 -437.838103  30.153 -1575.172464 -1584.473403 -1593.363323 -1465.704774
69697    gdb_69698             OC12CC1N1C(C=O)C21       3.58103    1.306670    1.183800   2.7297   69.35 -0.2296 -0.0348  0.1948  1048.0991  0.121890 -437.778132 -437.770158 -437.769214 -437.810896  30.235 -1557.835018 -1567.051870 -1575.941790 -1448.632137
69698    gdb_69699               CC12CC1C1C2CC1=O       3.71772    1.304410    1.184580   3.1064   79.19 -0.2264 -0.0207  0.2057  1100.4491  0.158698 -385.860519 -385.852619 -385.851675 -385.892696  31.454 -1894.471006 -1906.401207 -1917.070115 -1765.407465
69699    gdb_69700               CC12CC1C1C2NC1=O       3.88444    1.319840    1.208620   3.9512   75.62 -0.2326  0.0273  0.2599  1069.9507  0.148195 -401.932515 -401.924797 -401.923853 -401.964440  30.573 -1791.044973 -1802.200200 -1812.276112 -1668.200674
69700    gdb_69701               CC12CC1C1C2OC1=N       3.95355    1.329160    1.223890   3.0198   76.76 -0.2515  0.0242  0.2758  1068.8456  0.148049 -401.909492 -401.901879 -401.900935 -401.941334  30.209 -1776.597833 -1787.818949 -1797.894861 -1653.701451
69701    gdb_69702               CC12CC1C1C2OC1=O       3.97477    1.331510    1.226570   4.4218   71.40 -0.2524  0.0062  0.2586  1046.9494  0.136049 -421.813766 -421.806306 -421.805362 -421.845545  29.185 -1728.799845 -1739.228417 -1748.711333 -1612.601494
69702    gdb_69703               CC12CC1C1N2CC1=O       3.80485    1.346000    1.218040   2.4754   75.89 -0.2357 -0.0305  0.2052  1062.5924  0.146959 -401.896807 -401.889069 -401.888125 -401.928824  30.560 -1768.637882 -1779.780559 -1789.856471 -1645.851313
69703    gdb_69704               CC12CC1N1C2CC1=O       3.74119    1.393140    1.227270   3.8939   75.79 -0.2368 -0.0050  0.2318  1052.8552  0.147642 -401.915998 -401.908316 -401.907372 -401.947919  30.252 -1780.680407 -1791.858225 -1801.934137 -1657.833597
69704    gdb_69705               CC12CN1C1C2CC1=O       3.78446    1.351110    1.215750   3.4171   75.87 -0.2332 -0.0363  0.1969  1062.4273  0.146880 -401.897369 -401.889564 -401.888620 -401.929449  30.715 -1768.990542 -1780.091176 -1790.167088 -1646.243506
69705    gdb_69706               CC12CN1C1C2NC1=O       3.96918    1.364730    1.238170   4.2520   72.37 -0.2414  0.0094  0.2507  1033.0509  0.136391 -417.969064 -417.961459 -417.960515 -418.000892  29.792 -1665.375628 -1675.712584 -1685.195500 -1548.847834
69706    gdb_69707               CC12CN1C1C2OC1=N       4.04848    1.370500    1.252260   2.9087   73.55 -0.2452  0.0051  0.2503  1032.8250  0.136172 -417.945790 -417.938273 -417.937328 -417.977559  29.470 -1650.770984 -1661.163160 -1670.645449 -1534.206167
69707    gdb_69708               CC12CN1C1C2OC1=O       4.07021    1.372920    1.255200   3.7565   68.22 -0.2554 -0.0130  0.2424  1011.3388  0.124154 -437.849207 -437.841839 -437.840894 -437.880921  28.460 -1602.435220 -1612.032343 -1620.921635 -1492.573455
69708    gdb_69709               CC12NC1C1C2CC1=O       3.84508    1.320280    1.206570   4.3447   76.00 -0.2183 -0.0123  0.2060  1072.4334  0.147199 -401.903113 -401.895342 -401.894398 -401.935198  30.696 -1772.594953 -1783.716923 -1793.792835 -1649.851055
69709    gdb_69710               CC12NC1C1C2NC1=O       3.93543    1.351590    1.240060   5.1021   72.36 -0.2257  0.0287  0.2545  1038.1333  0.136791 -417.971630 -417.964101 -417.963157 -418.003344  29.725 -1666.985816 -1677.370463 -1686.853379 -1550.386486
69710    gdb_69711               CC12NC1C1C2OC1=N       3.99888    1.359190    1.248480   4.3189   73.60 -0.2361  0.0294  0.2655  1040.1082  0.136482 -417.946193 -417.938747 -417.937803 -417.977860  29.434 -1651.023870 -1661.460599 -1670.943515 -1534.395047
69711    gdb_69712               CC12NC1C1C2OC1=O       4.00275    1.367120    1.255480   5.8037   68.27 -0.2408  0.0125  0.2532  1016.3835  0.124481 -437.850907 -437.843619 -437.842675 -437.882510  28.411 -1603.501986 -1613.149309 -1622.039229 -1493.570566
69712    gdb_69713               CC12OC1C1C2CC1=O       3.91721    1.333590    1.220500   4.0664   72.12 -0.2338 -0.0203  0.2135  1050.1295  0.134318 -421.789201 -421.781485 -421.780541 -421.821325  30.045 -1713.385087 -1723.653016 -1733.135932 -1597.403226
69713    gdb_69714               CC12OC1C1C2NC1=O       3.98528    1.369300    1.258440   4.7477   68.55 -0.2427  0.0211  0.2638  1014.9271  0.123938 -437.857365 -437.849891 -437.848947 -437.889113  29.052 -1607.554439 -1617.085045 -1625.974965 -1497.714008
69714    gdb_69715               CC12OC1C1C2OC1=N       4.06097    1.376800    1.267580   3.9181   69.73 -0.2590  0.0212  0.2802  1016.2636  0.123651 -437.831898 -437.824512 -437.823568 -437.863591  28.737 -1591.573667 -1601.159495 -1610.049415 -1481.698724
69715    gdb_69716               CC12OC1C1C2OC1=O       4.07080    1.383000    1.273830   5.4015   64.47 -0.2648  0.0035  0.2683   993.4560  0.111637 -457.736021 -457.728791 -457.727847 -457.767652  27.714 -1543.680925 -1552.476091 -1560.773015 -1440.504640
69716    gdb_69717               OC12CC1C1C2CC1=O       3.76690    1.316980    1.195760   2.6340   71.71 -0.2307 -0.0238  0.2069  1045.4423  0.134916 -421.783059 -421.775417 -421.774473 -421.815001  30.365 -1709.530926 -1719.845292 -1729.328208 -1593.434859
69717    gdb_69718               OC12CC1C1C2NC1=O       3.93700    1.331240    1.218840   3.5487   68.02 -0.2372  0.0238  0.2609  1015.8712  0.124482 -437.854082 -437.846660 -437.845716 -437.885713  29.447 -1605.494327 -1615.057564 -1623.947484 -1495.580478
69718    gdb_69719               OC12CC1C1C2OC1=N       4.01005    1.341430    1.235240   2.3655   69.08 -0.2536  0.0209  0.2746  1014.4100  0.124368 -437.831253 -437.823969 -437.823025 -437.862754  29.034 -1591.168924 -1600.818757 -1609.708677 -1481.173499
69719    gdb_69720               OC12CC1C1C2OC1=O       4.03380    1.343400    1.237880   3.3925   63.85 -0.2571  0.0025  0.2596   992.8089  0.112380 -457.735253 -457.728130 -457.727186 -457.766684  27.994 -1543.198998 -1552.061308 -1560.358232 -1439.897212
69720    gdb_69721               OC12CC1N1C2CC1=O       3.77031    1.413230    1.241720   3.3512   68.41 -0.2361 -0.0086  0.2275   996.7943  0.124149 -437.838304 -437.831040 -437.830096 -437.869802  28.898 -1595.593490 -1605.255873 -1614.145793 -1485.596182
69721    gdb_69722              CC12CC1C1C3CC1C23       3.50550    1.582120    1.387820   0.2140   85.60 -0.2417  0.1022  0.3438  1020.7006  0.184946 -349.900892 -349.893859 -349.892915 -349.931756  30.179 -2056.138660 -2070.390644 -2082.245544 -1913.136262
69722    gdb_69723              CC12CC1C1C3CN1C23       3.54454    1.628830    1.420450   1.4566   82.01 -0.2192  0.0923  0.3115   989.3921  0.173332 -365.931242 -365.924305 -365.923361 -365.962053  29.424 -1926.579387 -1940.002432 -1951.264336 -1789.921104
69723    gdb_69724              CC12CC1C1C3OC1C23       3.59841    1.573620    1.381470   2.1443   77.53 -0.2283  0.0825  0.3107   984.7754  0.160377 -385.810901 -385.803995 -385.803051 -385.841739  29.132 -1863.335265 -1875.889210 -1886.558118 -1733.431489
69724    gdb_69725              CC12CC1N1C3CC1C23       3.60587    1.614240    1.414830   1.5507   81.95 -0.2195  0.0995  0.3191   991.4430  0.172892 -365.929543 -365.922574 -365.921630 -365.960375  29.603 -1925.513249 -1938.916214 -1950.178118 -1788.868144
69725    gdb_69726              CC12CN1C1C3CC1C23       3.60380    1.630750    1.426900   1.3706   81.91 -0.2269  0.0991  0.3260   985.2212  0.173228 -365.943277 -365.936374 -365.935429 -365.974064  29.340 -1934.131458 -1947.575838 -1958.837114 -1797.458115
69726    gdb_69727              CC12CN1C1C3OC1C23       3.69989    1.622270    1.420730   1.8514   73.94 -0.2273  0.0728  0.3001   949.5331  0.148539 -401.851413 -401.844630 -401.843685 -401.882179  28.313 -1740.152738 -1751.894686 -1761.969971 -1616.581156
69727    gdb_69728              CC12NC1C1C3CN1C23       3.66750    1.626460    1.427970   1.0703   78.52 -0.2196  0.0791  0.2986   969.6029  0.161895 -381.971191 -381.964392 -381.963448 -382.001920  28.619 -1803.043573 -1815.664034 -1826.332942 -1672.711208
69728    gdb_69729              CC12NC1C1C3OC1C23       3.72607    1.574930    1.390290   3.1334   74.12 -0.2285  0.0767  0.3052   963.9994  0.148941 -401.852328 -401.845569 -401.844625 -401.883070  28.320 -1740.726909 -1752.483917 -1762.559829 -1617.140266
69729    gdb_69730              CC12OC1C1C3CC1C23       3.71051    1.579840    1.399500   1.8494   77.96 -0.2455  0.0806  0.3261   983.6803  0.160679 -385.827088 -385.820239 -385.819295 -385.857901  28.753 -1873.492753 -1886.082466 -1896.751374 -1743.573290
69730    gdb_69731              CC12OC1C1C3CN1C23       3.75762    1.620970    1.429750   0.4842   74.40 -0.2302  0.0660  0.2962   954.0636  0.148996 -401.854716 -401.847963 -401.847019 -401.885474  28.005 -1742.225400 -1753.986174 -1764.062086 -1618.648798
69731    gdb_69732              CC12OC1C1C3OC1C23       3.81668    1.572280    1.391990   2.1927   70.01 -0.2368  0.0663  0.3031   948.0119  0.136051 -421.736082 -421.729367 -421.728422 -421.766858  27.706 -1680.052436 -1690.948502 -1700.430791 -1563.224693
69732    gdb_69733              OC12CC1C1C3CC1C23       3.61607    1.584890    1.398130   1.3948   78.10 -0.2292  0.0763  0.3055   972.8195  0.161338 -385.822599 -385.815899 -385.814955 -385.853126  29.008 -1870.675865 -1883.359077 -1894.027985 -1740.576934
69733    gdb_69734              OC12CC1C1C3CN1C23       3.65490    1.635630    1.433710   1.2672   74.48 -0.2225  0.0792  0.3017   940.8445  0.149795 -401.853559 -401.847004 -401.846060 -401.883989  28.159 -1741.499372 -1753.384393 -1763.460305 -1617.716947
69734    gdb_69735              OC12CC1C1C3OC1C23       3.71006    1.581060    1.396330   2.1594   70.25 -0.2292  0.0712  0.3004   936.0305  0.136701 -421.732337 -421.725743 -421.724799 -421.762860  27.991 -1677.702415 -1688.674410 -1698.157326 -1560.715912
69735    gdb_69736              OC12CC1N1C3CC1C23       3.71876    1.616260    1.425010   1.3330   74.47 -0.2163  0.0711  0.2874   943.8169  0.149235 -401.850132 -401.843494 -401.842549 -401.880618  28.452 -1739.348899 -1751.181836 -1761.257121 -1615.601614
69736    gdb_69737               CC12CC1C1C=CCC21       3.21920    1.514160    1.307560   0.3089   86.53 -0.2343  0.0284  0.2626  1065.6402  0.184404 -349.941808 -349.934159 -349.933215 -349.973431  31.526 -2081.813818 -2095.679257 -2107.534157 -1939.287699
69737    gdb_69738               CC12CC1C1N=COC21       3.43151    1.587440    1.380330   1.9937   74.36 -0.2450  0.0210  0.2660   979.4898  0.149506 -401.935206 -401.928025 -401.927081 -401.966534  28.736 -1792.733600 -1804.225799 -1814.301711 -1669.514677
69738    gdb_69739               CC12NC1C1N=COC21       3.51854    1.619190    1.408590   3.2471   71.26 -0.2321  0.0282  0.2603   951.5240  0.137864 -417.972695 -417.965657 -417.964713 -418.003879  27.990 -1667.654113 -1678.346867 -1687.829783 -1550.722204
69739    gdb_69740               CC12OC1C1C=CCC21       3.35772    1.557840    1.340180   1.7045   79.41 -0.2347  0.0284  0.2631  1017.5933  0.159977 -385.868579 -385.861080 -385.860135 -385.900175  30.175 -1899.528729 -1911.710561 -1922.378842 -1770.100605
69740    gdb_69741               CC12OC1C1N=COC21       3.57322    1.648560    1.427480   2.9132   67.47 -0.2499  0.0200  0.2699   928.2556  0.125047 -437.858646 -437.851686 -437.850742 -437.889815  27.273 -1608.358278 -1618.211424 -1627.101344 -1498.154520
69741    gdb_69742               OC12CC1C1C=CCC21       3.26787    1.529860    1.319980   1.1816   78.96 -0.2375  0.0250  0.2626  1013.5605  0.160680 -385.864570 -385.857172 -385.856228 -385.895971  30.450 -1897.013045 -1909.258256 -1919.927164 -1767.462557
69742    gdb_69743               OC12CC1C1N=COC21       3.48275    1.607620    1.395890   1.7227   66.87 -0.2465  0.0177  0.2642   927.1019  0.125810 -437.857362 -437.850492 -437.849548 -437.888378  27.583 -1607.552556 -1617.462178 -1626.352098 -1497.252789
69743    gdb_69744             CC12CC1C1CC(=O)C21       2.84255    1.511510    1.261830   2.9213   79.25 -0.2263 -0.0210  0.2053  1066.9210  0.158710 -385.860580 -385.852681 -385.851736 -385.892761  31.434 -1894.509284 -1906.440113 -1917.108393 -1765.448253
69744    gdb_69745             CC12CC1C1CC(=O)N21       2.84199    1.637150    1.345400   3.5521   75.88 -0.2370 -0.0047  0.2323  1009.4062  0.147689 -401.918357 -401.910691 -401.909747 -401.950244  30.272 -1782.160701 -1793.348558 -1803.424470 -1659.292556
69745    gdb_69746             CC12CC1C1NC(=O)C21       2.99525    1.505670    1.285720   3.7318   75.53 -0.2324  0.0268  0.2592  1037.3990  0.148289 -401.932714 -401.925043 -401.924098 -401.964586  30.501 -1791.169847 -1802.354568 -1812.429852 -1668.292290
69746    gdb_69747             CC12CC1C1OC(=N)C21       3.07802    1.502810    1.286920   2.8832   76.56 -0.2514  0.0238  0.2752  1039.3764  0.148164 -401.909767 -401.902209 -401.901265 -401.941542  30.136 -1776.770398 -1788.026027 -1798.101939 -1653.831972
69747    gdb_69748             CC12CC1C1OC(=O)C21       3.10691    1.499800    1.290700   4.3908   71.28 -0.2524  0.0059  0.2583  1019.3260  0.136186 -421.813880 -421.806479 -421.805535 -421.845591  29.098 -1728.871381 -1739.336976 -1748.819892 -1612.630359
69748    gdb_69749             CC12CC1N1CC(=O)C21       2.94149    1.518880    1.271800   2.3004   75.82 -0.2338 -0.0314  0.2024  1044.2958  0.147071 -401.894534 -401.886784 -401.885840 -401.926611  30.468 -1767.211554 -1778.346701 -1788.422613 -1644.462636
69749    gdb_69750             CC12CN1C1CC(=O)C21       2.96988    1.516670    1.280810   1.2974   75.56 -0.2301 -0.0302  0.1999  1038.3769  0.147000 -401.898651 -401.890885 -401.889941 -401.930696  30.653 -1769.795008 -1780.920115 -1790.996027 -1647.026010
69750    gdb_69751             CC12NC1C1CC(=O)C21       2.89234    1.554550    1.277550   4.1466   75.99 -0.2183 -0.0124  0.2059  1038.2908  0.147256 -401.903073 -401.895322 -401.894378 -401.935128  30.664 -1772.569853 -1783.704373 -1793.780285 -1649.807130
69751    gdb_69752             CC12NC1C1NC(=O)C21       3.03378    1.553640    1.310740   4.8712   72.22 -0.2258  0.0289  0.2547  1006.6544  0.136782 -417.971808 -417.964304 -417.963360 -418.003502  29.709 -1667.097513 -1677.497847 -1686.980763 -1550.485633
69752    gdb_69753             CC12NC1C1OC(=N)C21       3.13573    1.534180    1.304060   4.1956   73.33 -0.2362  0.0291  0.2653  1013.3865  0.136497 -417.946393 -417.938975 -417.938031 -417.978033  29.410 -1651.149371 -1661.603671 -1671.086587 -1534.503606
69753    gdb_69754             CC12NC1C1OC(=O)C21       3.17487    1.530530    1.309570   5.7810   68.09 -0.2411  0.0123  0.2535   992.8884  0.124498 -437.850978 -437.843717 -437.842773 -437.882554  28.385 -1603.546539 -1613.210805 -1622.100725 -1493.598177
69754    gdb_69755             CC12OC1C1CC(=O)C21       2.90862    1.591430    1.290220   3.7923   72.11 -0.2334 -0.0205  0.2130  1014.3919  0.134364 -421.789221 -421.781516 -421.780571 -421.821332  30.019 -1713.397637 -1723.672469 -1733.154758 -1597.407618
69755    gdb_69756             CC12OC1C1NC(=O)C21       3.05257    1.591610    1.324110   4.4192   68.42 -0.2423  0.0207  0.2630   982.9189  0.123918 -437.857526 -437.850071 -437.849127 -437.889262  29.043 -1607.655468 -1617.197997 -1626.087917 -1497.807507
69756    gdb_69757             CC12OC1C1OC(=N)C21       3.15304    1.573200    1.319430   3.7353   69.45 -0.2596  0.0204  0.2801   988.5506  0.123666 -437.831965 -437.824604 -437.823660 -437.863635  28.719 -1591.615710 -1601.217225 -1610.107145 -1481.726334
69757    gdb_69758             CC12OC1C1OC(=O)C21       3.19277    1.569390    1.324150   5.3534   64.28 -0.2648  0.0030  0.2678   968.6316  0.111651 -457.735948 -457.728743 -457.727799 -457.767557  27.696 -1543.635117 -1552.445971 -1560.742895 -1440.445027
69758    gdb_69759             OC12CC1C1CC(=O)C21       2.90382    1.520820    1.271870   1.8966   71.86 -0.2289 -0.0244  0.2045  1015.9734  0.135089 -421.783004 -421.775429 -421.774485 -421.814866  30.245 -1709.496413 -1719.852822 -1729.335738 -1593.350145
69759    gdb_69760             OC12CC1C1NC(=O)C21       3.06791    1.511650    1.293170   2.7461   68.01 -0.2357  0.0228  0.2585   987.7224  0.124635 -437.854468 -437.847112 -437.846168 -437.886032  29.332 -1605.736545 -1615.341198 -1624.231118 -1495.780653
69760    gdb_69761             OC12CC1C1OC(=N)C21       3.15105    1.510530    1.296420   1.8366   69.11 -0.2562  0.0197  0.2759   988.8906  0.124476 -437.831547 -437.824302 -437.823358 -437.863018  28.962 -1591.353411 -1601.027718 -1609.917638 -1481.339161
69761    gdb_69762             OC12CC1C1OC(=O)C21       3.18123    1.506960    1.299490   3.2510   63.92 -0.2554  0.0018  0.2572   969.1265  0.112481 -457.735299 -457.728212 -457.727268 -457.766709  27.928 -1543.227864 -1552.112764 -1560.409688 -1439.912899
69762    gdb_69763             OC12CC1N1CC(=O)C21       3.00638    1.528430    1.282340   1.9672   68.47 -0.2322 -0.0349  0.1974   993.2268  0.123428 -437.815909 -437.808494 -437.807550 -437.847648  29.284 -1581.540426 -1591.108055 -1599.997975 -1471.694348
69763    gdb_69764              CC12CC1C1CC(C1)C2       2.86740    1.577940    1.407030   0.1487   88.02 -0.2458  0.0858  0.3316  1065.5713  0.208995 -351.147658 -351.140059 -351.139115 -351.178972  32.601 -2210.643926 -2226.317846 -2239.358738 -2054.552945
69764    gdb_69765              CC12CC1C1CC(C1)O2       2.93554    1.673910    1.483940   1.2558   81.19 -0.2272  0.0831  0.3103  1001.8405  0.184418 -387.066235 -387.058824 -387.057880 -387.097415  31.469 -2023.217028 -2037.231186 -2049.086086 -1880.156899
69765    gdb_69766              CC12CC1C1CC(C2)O1       2.96911    1.607130    1.430140   1.5502   80.49 -0.2366  0.0854  0.3220  1020.8641  0.185023 -387.070908 -387.063520 -387.062576 -387.102127  31.161 -2026.149377 -2040.177969 -2052.032869 -1883.113721
69766    gdb_69767              CC12CC1N1CC(C1)O2       3.00968    1.716490    1.516080   0.3401   77.79 -0.2053  0.0876  0.2930   969.4447  0.172604 -403.089926 -403.082631 -403.081687 -403.121041  30.665 -1889.479172 -1902.676941 -1913.938846 -1752.755629
69767    gdb_69768              CC12CC3CC(C3)C1O2       3.02894    1.596490    1.421270   1.7429   80.72 -0.2560  0.0865  0.3425  1023.9791  0.184694 -387.081657 -387.074218 -387.073274 -387.112930  31.197 -2032.894472 -2046.891060 -2058.745960 -1889.892701
69768    gdb_69769              CC12CC3CC(O3)C1N2       3.05223    1.608190    1.432300   1.5912   76.71 -0.2358  0.0722  0.3080  1000.4543  0.173527 -403.113882 -403.106595 -403.105651 -403.145055  30.420 -1904.511778 -1917.714567 -1928.976471 -1767.824630
69769    gdb_69770              CC12CC3CC(O3)C1O2       3.13908    1.623660    1.445130   0.5738   73.23 -0.2422  0.0643  0.3065   979.7307  0.160615 -423.003169 -422.995933 -422.994989 -423.034350  29.788 -1847.309312 -1859.655552 -1870.324460 -1717.364749
69770    gdb_69771              OC12CC1C1CC(C1)C2       2.91968    1.597400    1.424830   1.2204   80.87 -0.2473  0.0843  0.3316  1014.7323  0.185207 -387.072129 -387.064793 -387.063849 -387.103211  31.532 -2026.915566 -2040.976788 -2052.831688 -1883.793941
69771    gdb_69772              OC12CC1C1CC(C2)O1       3.03451    1.623820    1.444210   2.7557   73.35 -0.2371  0.0743  0.3114   971.4118  0.161184 -422.994324 -422.987202 -422.986258 -423.025298  30.094 -1841.758995 -1854.176771 -1864.845679 -1711.684537
69772    gdb_69773              CC12CC1C1CC1(C)C2       2.98087    1.332870    1.263530   0.0932   88.94 -0.2453  0.0924  0.3377  1166.8614  0.206559 -351.158311 -351.149689 -351.148745 -351.190743  35.202 -2217.328779 -2232.360757 -2245.401650 -2061.939353
69773    gdb_69774              CC12CC1C1CC1(C)O2       2.93922    1.447070    1.359340   1.0568   81.94 -0.2138  0.0900  0.3038  1089.3532  0.181867 -387.077932 -387.069482 -387.068538 -387.110244  34.124 -2030.557001 -2043.919177 -2055.774077 -1888.207211
69774    gdb_69775              CC12CC1C1CC1(O)C2       3.04415    1.343100    1.272200   1.3408   81.70 -0.2419  0.0831  0.3250  1116.0036  0.182793 -387.081173 -387.072817 -387.071873 -387.113373  34.143 -2032.590757 -2046.011920 -2057.866820 -1890.170687
69775    gdb_69776              CC12CC1C1OC1(C)C2       3.11800    1.351890    1.263470   1.7383   81.53 -0.2516  0.0916  0.3432  1127.5949  0.182359 -387.087910 -387.079495 -387.078551 -387.120244  33.767 -2036.818285 -2050.202425 -2062.057325 -1894.482301
69776    gdb_69777              CC12CC1N1CC1(C)C2       3.05495    1.366510    1.299010   1.4439   85.48 -0.2137  0.0889  0.3026  1130.2641  0.194653 -367.195888 -367.187400 -367.186456 -367.228204  34.420 -2092.304514 -2106.531398 -2118.979294 -1943.219670
69777    gdb_69778              CC12CC3(C)NC3C1N2       3.17260    1.431930    1.174940   3.1188   81.67 -0.2250  0.0714  0.2965  1132.3020  0.183965 -383.243978 -383.235690 -383.234746 -383.276127  33.474 -1973.877250 -1987.340456 -1999.195356 -1831.064987
69778    gdb_69779              CC12CC3(C)OC3C1N2       3.25186    1.433920    1.179400   2.6880   77.65 -0.2333  0.0676  0.3009  1113.7655  0.171076 -403.129867 -403.121625 -403.120681 -403.162025  32.875 -1914.542509 -1927.146027 -1938.407931 -1778.473458
69779    gdb_69780              CC12CC3(C)OC3C1O2       3.32346    1.432850    1.180860   3.3484   74.32 -0.2569  0.0609  0.3178  1100.0292  0.157743 -423.007430 -422.999185 -422.998241 -423.039662  32.435 -1849.983128 -1861.696211 -1872.365119 -1720.698076
69780    gdb_69781              CC12CC3(O)CC3C1N2       3.11188    1.429020    1.171510   1.8915   77.78 -0.2294  0.0686  0.2980  1108.2267  0.171326 -403.117961 -403.109758 -403.108814 -403.149999  33.399 -1907.071387 -1919.699378 -1930.961282 -1770.927034
69781    gdb_69782              CC12CC3(O)CC3C1O2       3.23175    1.436660    1.183530   1.0632   74.30 -0.2512  0.0702  0.3213  1085.4736  0.158641 -423.007539 -422.999446 -422.998502 -423.039491  32.670 -1850.051527 -1861.859991 -1872.528899 -1720.590772
69782    gdb_69783              CC12CN1C1CC1(O)C2       3.11692    1.378070    1.309340   1.8010   78.29 -0.2170  0.0778  0.2948  1079.0857  0.170885 -403.118189 -403.109979 -403.109035 -403.150252  33.341 -1907.214459 -1919.838058 -1931.099962 -1771.085794
69783    gdb_69784              OC12CC1C1CC1(O)C2       3.11069    1.352930    1.281400   1.2265   74.55 -0.2446  0.0804  0.3251  1065.2784  0.159273 -423.004091 -422.996057 -422.995113 -423.035979  32.937 -1847.887876 -1859.733363 -1870.402271 -1718.386961
69784    gdb_69785               CC12CC1C1CC1C2=O       2.55174    1.831420    1.283450   3.0657   78.64 -0.2318 -0.0172  0.2147  1027.3540  0.160083 -385.894767 -385.886933 -385.885989 -385.926759  31.245 -1915.961935 -1927.933551 -1938.602459 -1786.782304
69785    gdb_69786               CC12CC1C1CN1C2=O       2.60189    1.875940    1.336960   3.9389   75.21 -0.2468 -0.0107  0.2361   989.8219  0.148476 -401.941300 -401.933634 -401.932690 -401.973121  30.225 -1796.557639 -1807.745497 -1817.821409 -1673.648079
69786    gdb_69787               CC12CC1C1NC1C2=O       2.57542    1.878550    1.297450   3.3323   75.27 -0.2265 -0.0236  0.2028   999.1262  0.148669 -401.935186 -401.927511 -401.926567 -401.967051  30.393 -1792.721049 -1803.903260 -1813.979172 -1669.839100
69787    gdb_69788               CC12CC1C1OC1C2=O       2.58378    1.908820    1.308810   3.0353   71.29 -0.2402 -0.0367  0.2035   976.4306  0.135956 -421.817517 -421.809941 -421.808997 -421.849346  29.593 -1731.153631 -1741.509412 -1750.992328 -1614.986655
69788    gdb_69789               CC12CC1N1CC1C2=O       2.59712    1.864800    1.306460   2.2557   75.35 -0.2407 -0.0297  0.2109   998.5706  0.148070 -401.927246 -401.919513 -401.918569 -401.959187  30.428 -1787.738628 -1798.884443 -1808.960355 -1664.904369
69789    gdb_69790               CC12CN1C1CC1C2=O       2.55775    1.905160    1.320580   2.1547   75.36 -0.2385 -0.0288  0.2097   993.1903  0.147971 -401.929450 -401.921717 -401.920773 -401.961387  30.510 -1789.121658 -1800.267473 -1810.343385 -1666.284889
69790    gdb_69791               CC12NC1C1CC1C2=O       2.60909    1.866340    1.296160   3.3727   75.36 -0.2245 -0.0213  0.2032  1001.4737  0.148628 -401.938214 -401.930539 -401.929594 -401.970064  30.425 -1794.621147 -1805.803357 -1815.878642 -1671.729784
69791    gdb_69792               CC12NC1C1CN1C2=O       2.66638    1.911920    1.347270   4.4053   71.93 -0.2366 -0.0142  0.2225   964.8954  0.137033 -417.983712 -417.976213 -417.975269 -418.015375  29.406 -1674.567380 -1684.970852 -1694.453768 -1557.936047
69792    gdb_69793               CC12NC1C1NC1C2=O       2.62449    1.886340    1.297980   3.8394   72.07 -0.2190 -0.0307  0.1883   982.3889  0.136769 -417.968052 -417.960432 -417.959488 -417.999923  29.781 -1664.740589 -1675.068132 -1684.551048 -1548.239778
69793    gdb_69794               CC12NC1C1OC1C2=O       2.63032    1.919820    1.309870   3.9885   68.00 -0.2334 -0.0433  0.1900   959.3502  0.124076 -437.850135 -437.842624 -437.841680 -437.881959  28.953 -1603.017549 -1612.524938 -1621.414858 -1493.224809
69794    gdb_69795               CC12OC1C1CC1C2=O       2.65526    1.882790    1.302860   2.9802   71.56 -0.2377 -0.0334  0.2043   982.5209  0.135820 -421.823064 -421.815452 -421.814508 -421.854918  29.751 -1734.634424 -1744.967615 -1754.450531 -1618.483135
69795    gdb_69796               CC12OC1C1CN1C2=N       2.68616    1.940840    1.343910   2.4619   73.26 -0.2454 -0.0104  0.2350   963.3925  0.136664 -417.973971 -417.966479 -417.965535 -418.005618  29.473 -1668.454815 -1678.862679 -1688.345595 -1551.813442
69796    gdb_69797               CC12OC1C1CN1C2=O       2.72052    1.930270    1.353010   3.5960   68.32 -0.2468 -0.0267  0.2201   945.9151  0.124207 -437.867897 -437.860462 -437.859518 -437.899571  28.710 -1614.163364 -1623.718443 -1632.608363 -1504.276497
69797    gdb_69798               CC12OC1C1NC1C2=O       2.67475    1.901100    1.304040   3.8346   68.22 -0.2331 -0.0420  0.1911   963.8813  0.123974 -437.852739 -437.845181 -437.844237 -437.884621  29.090 -1604.651582 -1614.129478 -1623.019398 -1494.895238
69798    gdb_69799               CC12OC1C1OC1C2=O       2.67993    1.931910    1.314590   3.5629   64.13 -0.2457 -0.0551  0.1906   941.8553  0.111219 -457.733293 -457.725830 -457.724886 -457.765147  28.300 -1541.969081 -1550.618037 -1558.914961 -1438.932730
69799    gdb_69800               OC12CC1C1CC1C2=O       2.62684    1.878360    1.297500   2.9772   71.71 -0.2352 -0.0315  0.2037   974.0386  0.136511 -421.818018 -421.810636 -421.809692 -421.849532  29.871 -1731.468013 -1741.945531 -1751.428447 -1615.103372
69800    gdb_69801               OC12CC1C1CN1C2=O       2.64124    1.927960    1.351560   3.3445   68.14 -0.2512 -0.0239  0.2272   938.8984  0.124597 -437.862744 -437.855361 -437.854417 -437.894350  29.105 -1610.929810 -1620.517520 -1629.407440 -1501.000273
69801    gdb_69802               OC12CC1C1NC1C2=O       2.65721    1.922160    1.313250   3.3762   68.40 -0.2327 -0.0380  0.1947   945.9387  0.124992 -437.857972 -437.850705 -437.849761 -437.889415  29.095 -1607.935337 -1617.595838 -1626.485758 -1497.903516
69802    gdb_69803               OC12CC1C1OC1C2=O       2.66706    1.952070    1.324690   2.1818   64.48 -0.2453 -0.0513  0.1940   923.6904  0.112179 -457.739686 -457.732489 -457.731545 -457.771123  28.347 -1545.980746 -1554.796620 -1563.093544 -1442.682724
69803    gdb_69804               OC12CC1N1CC1C2=O       2.67993    1.910670    1.318610   2.1475   68.55 -0.2382 -0.0450  0.1932   946.2336  0.124314 -437.849048 -437.841697 -437.840753 -437.880619  29.166 -1602.335446 -1611.943237 -1620.833157 -1492.383947
69804    gdb_69805               CC12CC1C1CC1C=C2       3.06044    1.548830    1.247410   0.3849   87.73 -0.2212  0.0248  0.2460  1087.4461  0.184627 -349.949655 -349.941892 -349.940948 -349.981282  32.316 -2086.737881 -2100.531784 -2112.386684 -1944.214272
69805    gdb_69806               CC12CC1C1NC1C=C2       3.10181    1.584600    1.261600   1.4596   84.25 -0.2262  0.0164  0.2426  1057.9494  0.173306 -365.992202 -365.984615 -365.983671 -366.023687  31.403 -1964.832335 -1977.847500 -1989.109404 -1828.596994
69806    gdb_69807               CC12CC1C1OC1C=C2       3.13008    1.604370    1.273140   1.9339   80.10 -0.2378  0.0019  0.2398  1033.7643  0.160548 -385.877261 -385.869769 -385.868825 -385.908710  30.638 -1904.976762 -1917.162987 -1927.831895 -1775.456394
69807    gdb_69808               CC12CC1N1CC1C=C2       3.11656    1.602370    1.282340   1.0695   84.67 -0.2242  0.0158  0.2400  1049.5579  0.172577 -365.983589 -365.975948 -365.975004 -366.015115  31.505 -1959.427600 -1972.408879 -1983.670783 -1823.217987
69808    gdb_69809               CC12NC1C1CC1C=C2       3.13721    1.585760    1.260110   1.5247   84.27 -0.2257  0.0191  0.2448  1059.5241  0.173264 -365.994299 -365.986719 -365.985775 -366.025767  31.420 -1966.148222 -1979.167779 -1990.429683 -1829.902213
69809    gdb_69810               CC12NC1C1NC1C=C2       3.17971    1.592150    1.262170   2.6327   80.87 -0.2276  0.0105  0.2381  1040.5869  0.161648 -382.028554 -382.021072 -382.020128 -382.060003  30.638 -1839.039371 -1851.231244 -1861.900152 -1709.158813
69810    gdb_69811               CC12NC1C1OC1C=C2       3.20803    1.612970    1.273840   3.2693   76.66 -0.2417 -0.0038  0.2379  1016.3959  0.148884 -401.912992 -401.905613 -401.904669 -401.944395  29.855 -1778.794115 -1790.162068 -1800.237980 -1655.622256
69811    gdb_69812               CC12OC1C1CC1C=C2       3.20888    1.605170    1.268020   1.7945   80.35 -0.2354  0.0053  0.2407  1038.2203  0.160479 -385.881632 -385.874103 -385.873158 -385.913123  30.747 -1907.719604 -1919.882611 -1930.550891 -1778.225592
69812    gdb_69813               CC12OC1C1NC1C=C2       3.25683    1.611300    1.268790   3.0572   76.92 -0.2423 -0.0027  0.2396  1019.9430  0.148820 -401.915289 -401.907863 -401.906918 -401.946754  29.964 -1780.235503 -1791.573963 -1801.649248 -1657.102549
69813    gdb_69814               CC12OC1C1OC1C=C2       3.28729    1.631230    1.280450   3.2768   72.80 -0.2566 -0.0170  0.2395   996.3222  0.135979 -421.798457 -421.791126 -421.790182 -421.829883  29.207 -1719.193310 -1729.702831 -1739.185747 -1602.773448
69814    gdb_69815               OC12CC1C1CC1C=C2       3.10144    1.572830    1.259880   1.1153   80.17 -0.2258  0.0197  0.2454  1034.9712  0.160756 -385.872399 -385.864867 -385.863923 -385.903834  31.285 -1901.925813 -1914.086938 -1924.755846 -1772.396660
69815    gdb_69816               OC12CC1C1NC1C=C2       3.14402    1.610370    1.274770   0.6420   76.71 -0.2306  0.0121  0.2427  1005.3276  0.149418 -401.915120 -401.907762 -401.906818 -401.946413  30.374 -1780.129454 -1791.510585 -1801.586497 -1656.888569
69816    gdb_69817               OC12CC1C1OC1C=C2       3.17320    1.631080    1.286960   1.1670   72.71 -0.2427 -0.0024  0.2403   981.2069  0.136649 -421.799907 -421.792654 -421.791710 -421.831150  29.594 -1720.103198 -1730.661664 -1740.144580 -1603.568502
69817    gdb_69818               OC12CC1N1CC1C=C2       3.16027    1.628480    1.294950   2.3375   77.19 -0.2279  0.0105  0.2385   997.6322  0.148661 -401.905763 -401.898344 -401.897400 -401.937109  30.482 -1774.257852 -1785.600705 -1795.676617 -1651.050225
69818    gdb_69819                CC12CC1C1CC1CC2       2.94989    1.465670    1.203360   0.2742   88.43 -0.2341  0.0801  0.3142  1145.9271  0.208511 -351.150487 -351.142471 -351.141526 -351.182239  33.746 -2212.419149 -2227.831398 -2240.871662 -2056.603017
69819    gdb_69820                CC12CC1C1CC1CO2       3.08365    1.526170    1.258600   1.0379   81.23 -0.2176  0.0739  0.2915  1081.7387  0.184240 -387.066839 -387.059056 -387.058112 -387.098437  32.391 -2023.596043 -2037.376768 -2049.231668 -1880.798213
69820    gdb_69821                CC12CC1C1CC1OC2       3.13009    1.510560    1.258930   1.3931   81.76 -0.2331  0.0840  0.3171  1081.8774  0.184175 -387.069993 -387.062182 -387.061238 -387.101626  32.283 -2025.575207 -2039.338362 -2051.193262 -1882.799339
69821    gdb_69822                CC12CC1C1NC1CO2       3.11292    1.561020    1.270430   1.6930   77.97 -0.2186  0.0643  0.2829  1052.7976  0.172781 -403.110304 -403.102641 -403.101696 -403.141869  31.558 -1902.266551 -1915.233397 -1926.494673 -1765.825386
69822    gdb_69823                CC12CC1C1OC1CC2       2.99477    1.512910    1.222030   1.9169   81.03 -0.2492  0.0778  0.3270  1094.1260  0.184458 -387.079299 -387.071507 -387.070562 -387.110992  32.093 -2031.414805 -2045.189883 -2057.044155 -1888.676588
69823    gdb_69824                CC12CC1C1OC1CO2       3.12587    1.580720    1.279650   1.1072   74.04 -0.2299  0.0691  0.2990  1029.8217  0.159865 -422.994523 -422.986908 -422.985964 -423.026130  30.851 -1841.883870 -1853.992283 -1864.661191 -1712.206625
69824    gdb_69825                CC12CC1N1CC1CC2       2.98807    1.518970    1.240170   1.2746   85.44 -0.2143  0.0848  0.2991  1106.3324  0.196518 -367.184986 -367.177089 -367.176145 -367.216635  32.943 -2085.463411 -2100.061152 -2112.509049 -1935.960019
69825    gdb_69826                CC12CC1N1CC1CO2       3.12525    1.578790    1.295130   1.2092   78.38 -0.2167  0.0824  0.2991  1044.4068  0.172169 -403.099792 -403.092120 -403.091176 -403.131298  31.603 -1895.670176 -1908.631374 -1919.893278 -1759.191989
69826    gdb_69827                CC12CCC3CC3C1O2       3.11258    1.518770    1.227230   1.7626   81.37 -0.2493  0.0838  0.3331  1094.2532  0.184117 -387.086051 -387.078135 -387.077191 -387.117893  32.341 -2035.651746 -2049.349013 -2061.203913 -1893.007028
69827    gdb_69828                CC12CCC3NC3C1N2       3.05093    1.524300    1.221500   2.8927   81.45 -0.2251  0.0664  0.2915  1091.1269  0.185759 -383.240534 -383.232733 -383.231789 -383.272271  32.044 -1971.716109 -1985.484912 -1997.339812 -1828.645312
69828    gdb_69829                CC12CCC3NC3C1O2       3.16242    1.523490    1.229430   3.0427   78.07 -0.2383  0.0690  0.3073  1073.8049  0.172654 -403.123722 -403.115947 -403.115003 -403.155488  31.493 -1910.686466 -1923.583031 -1934.844935 -1774.371431
69829    gdb_69830                CC12CCC3OC3C1N2       3.06858    1.539600    1.229990   2.7551   77.38 -0.2345  0.0661  0.3007  1068.6848  0.172938 -403.124209 -403.116471 -403.115527 -403.155962  31.323 -1910.992063 -1923.911846 -1935.173750 -1774.668871
69830    gdb_69831                CC12CCC3OC3C1O2       3.17933    1.538790    1.237650   3.2790   73.94 -0.2623  0.0632  0.3255  1051.3511  0.159861 -423.007013 -422.999314 -422.998370 -423.038784  30.740 -1849.721457 -1861.777160 -1872.446068 -1720.147124
69831    gdb_69832                CC12CCN3CC3C1N2       2.93897    1.569640    1.264170   1.0181   80.99 -0.2243  0.0683  0.2927  1071.5404  0.185428 -383.227937 -383.220191 -383.219246 -383.259560  31.989 -1963.811378 -1977.614694 -1989.468966 -1820.669045
69832    gdb_69833                CC12CCN3CC3C1O2       3.01244    1.583060    1.269080   1.3279   77.71 -0.2271  0.0686  0.2957  1053.8390  0.172279 -403.116444 -403.108674 -403.107730 -403.148227  31.454 -1906.119456 -1919.019158 -1930.281062 -1769.815088
69833    gdb_69834                CC12CN1C1CC1OC2       2.86872    1.693450    1.338380   1.2039   77.88 -0.2168  0.0818  0.2986  1022.8652  0.172107 -403.098105 -403.090423 -403.089479 -403.129654  31.620 -1894.611568 -1907.566492 -1918.828396 -1758.160364
69834    gdb_69835                CC12COC3CC3C1N2       3.23144    1.527600    1.263400   1.9014   78.07 -0.2295  0.0847  0.3142  1057.9668  0.172772 -403.115389 -403.107659 -403.106715 -403.147050  31.468 -1905.457434 -1918.382237 -1929.644141 -1769.076510
69835    gdb_69836                CC12COC3CC3C1O2       3.25349    1.566340    1.269990   2.5182   74.77 -0.2475  0.0843  0.3317  1037.8217  0.159688 -422.999792 -422.992077 -422.991133 -423.031531  30.888 -1845.190215 -1857.235877 -1867.904785 -1715.595801
69836    gdb_69837                OC12CC1C1CC1CC2       2.98327    1.486200    1.217310   1.2332   80.99 -0.2377  0.0787  0.3164  1091.6554  0.184789 -387.074995 -387.067261 -387.066317 -387.106493  32.638 -2028.714007 -2042.525480 -2054.380380 -1885.853425
69837    gdb_69838                OC12CC1C1CC1OC2       3.16313    1.531390    1.272430   0.4838   74.29 -0.2329  0.0734  0.3063  1029.0250  0.160479 -422.992803 -422.985292 -422.984348 -423.024148  31.164 -1840.804554 -1852.978229 -1863.647137 -1710.962902
69838    gdb_69839                OC12CC1C1CN1CC2       2.89927    1.592770    1.282950   2.2612   77.52 -0.2162  0.0719  0.2882  1038.9145  0.172932 -403.107785 -403.100177 -403.099232 -403.139244  31.741 -1900.685855 -1913.687214 -1924.948491 -1764.178175
69839    gdb_69840                OC12CC1C1OC1CC2       3.02679    1.535860    1.236350   1.7939   73.65 -0.2519  0.0659  0.3179  1040.3212  0.160665 -423.003511 -422.995976 -422.995031 -423.034994  31.014 -1847.523920 -1859.682535 -1870.350815 -1717.768864
69840    gdb_69841                OC12CC1N1CC1CC2       3.02510    1.540500    1.254580   2.5670   78.06 -0.2171  0.0728  0.2900  1052.8927  0.172741 -403.108959 -403.101335 -403.100391 -403.140359  31.858 -1901.422551 -1914.413870 -1925.675774 -1764.877848
69841    gdb_69842              CC12CC(C1)C1CC21O       2.20921    2.039940    1.499530   1.2040   81.43 -0.2416  0.0750  0.3166   993.4502  0.183519 -387.054048 -387.046167 -387.045223 -387.085545  33.207 -2015.569576 -2029.288805 -2041.143705 -1872.708367
69842    gdb_69843              CC12CC(O1)C1CC21O       2.30035    2.044220    1.550490   1.0183   74.05 -0.2380  0.0715  0.3095   947.6644  0.159073 -422.981946 -422.974169 -422.973225 -423.013453  32.005 -1833.991689 -1845.998446 -1856.667354 -1704.251693
69843    gdb_69844              CC12CC1C1CC2(C)C1       2.16961    2.004040    1.472910   0.2228   88.49 -0.2399  0.0866  0.3266  1041.5329  0.207142 -351.129891 -351.121733 -351.120789 -351.161641  34.347 -2199.494974 -2214.818116 -2227.859008 -2043.677586
69844    gdb_69845              CC12CC1C1CC2(C)O1       2.26990    2.035350    1.490890   1.5085   80.90 -0.2369  0.0898  0.3267   998.6333  0.182879 -387.052607 -387.044601 -387.043657 -387.084312  33.141 -2014.665335 -2028.306126 -2040.161026 -1871.934648
69845    gdb_69846              CC12CC1C1CC2(O)C1       2.21267    2.048050    1.501410   1.2385   81.24 -0.2392  0.0740  0.3132   991.2154  0.183698 -387.057218 -387.049362 -387.048418 -387.088702  33.119 -2017.558779 -2031.293696 -2043.148596 -1874.689413
69846    gdb_69847              CC12CC1N1CC2(O)C1       2.23474    2.093150    1.512070   1.0091   77.53 -0.2170  0.0622  0.2791   967.7148  0.171958 -403.080275 -403.072519 -403.071575 -403.111739  32.303 -1883.423083 -1896.331570 -1907.593475 -1746.918540
69847    gdb_69848              CC12CN1C1CC2(C)C1       2.21494    2.046240    1.501470   1.5387   85.00 -0.2241  0.0841  0.3082  1012.7501  0.195383 -367.169808 -367.161784 -367.160839 -367.201466  33.568 -2075.939079 -2090.457127 -2102.904396 -1926.441335
69848    gdb_69849              CC12CN1C1CC2(O)C1       2.24879    2.099600    1.530160   1.9351   77.82 -0.2254  0.0688  0.2942   962.7589  0.171832 -403.096145 -403.088398 -403.087454 -403.127574  32.385 -1893.381651 -1906.295786 -1917.557690 -1756.855145
69849    gdb_69850              CC12NC1C1CC2(C)C1       2.20057    2.033380    1.478680   1.5540   85.08 -0.2181  0.0786  0.2967  1019.4900  0.195723 -367.173649 -367.165630 -367.164686 -367.205309  33.547 -2078.349341 -2092.870527 -2105.318423 -1928.852852
69850    gdb_69851              CC12NC1C1CC2(C)O1       2.30233    2.058020    1.493560   1.4522   77.58 -0.2265  0.0779  0.3044   978.2195  0.171288 -403.095095 -403.087184 -403.086239 -403.126769  32.418 -1892.722766 -1905.533990 -1916.795266 -1756.350000
69851    gdb_69852              CC12NC1C1CC2(O)C1       2.24723    2.063860    1.500530   1.3751   77.66 -0.2190  0.0719  0.2909   971.2477  0.172157 -403.100693 -403.092898 -403.091954 -403.132216  32.396 -1896.235562 -1909.119576 -1920.381480 -1759.768042
69852    gdb_69853              CC12OC1C1CC2(C)C1       2.22188    2.053290    1.475970   1.8407   80.94 -0.2438  0.0817  0.3255  1003.0142  0.182859 -387.059844 -387.051855 -387.050911 -387.091552  32.951 -2019.206618 -2032.858076 -2044.712976 -1876.477813
69853    gdb_69854              CC12OC1C1CC2(C)O1       2.32400    2.073380    1.489510   0.5608   73.49 -0.2331  0.0762  0.3093   962.6532  0.158420 -422.979404 -422.971531 -422.970587 -423.011113  31.820 -1832.396561 -1844.343077 -1855.011985 -1702.783322
69854    gdb_69855              CC12OC1C1CC2(O)C1       2.27268    2.096080    1.504900   2.4798   73.78 -0.2467  0.0685  0.3152   952.6536  0.159313 -422.986717 -422.979009 -422.978065 -423.018200  31.745 -1836.985534 -1849.035590 -1859.704498 -1707.230478
69855    gdb_69856              OC12CC1C1CC2(O)C1       2.24309    2.103010    1.536630   1.9877   74.00 -0.2324  0.0650  0.2974   940.6717  0.159959 -422.981347 -422.973693 -422.972749 -423.012695  32.038 -1833.615811 -1845.699752 -1856.368660 -1703.776041
69856    gdb_69857              OC12CC1N1CC2(O)C1       2.26201    2.149330    1.546320   2.1228   70.40 -0.2176  0.0542  0.2718   917.9270  0.148208 -439.003543 -438.996001 -438.995056 -439.034847  31.218 -1698.939829 -1710.204871 -1720.280155 -1575.449823
69857    gdb_69858               CC12CC1C1CC21C#C       2.64778    1.647510    1.182780   0.7976   86.91 -0.2025  0.0382  0.2407  1085.4153  0.157560 -348.658330 -348.649874 -348.648930 -348.690740  33.966 -1904.271442 -1915.853375 -1926.522283 -1775.610134
69858    gdb_69859               CC12CC1C1CC21C#N       2.65016    1.663180    1.191100   4.2966   80.95 -0.2286  0.0177  0.2463  1058.2755  0.147603 -364.766498 -364.758465 -364.757521 -364.798710  31.612 -1823.543664 -1834.501854 -1844.577766 -1701.135483
69859    gdb_69860               CC12CC1C1NC21C#C       2.71043    1.641070    1.186720   1.3307   83.81 -0.2044  0.0271  0.2315  1067.0748  0.146072 -364.698861 -364.690561 -364.689617 -364.731185  33.082 -1781.100838 -1791.891483 -1801.967395 -1658.762938
69860    gdb_69861               CC12CC1C1NC21C#N       2.71370    1.655130    1.194500   3.4019   77.96 -0.2297  0.0055  0.2352  1040.4914  0.135891 -380.804541 -380.796629 -380.795685 -380.836692  30.862 -1698.811818 -1708.956756 -1718.439672 -1582.742733
69861    gdb_69862               CC12CC1C1OC21C#C       2.73602    1.646720    1.192240   2.0037   79.48 -0.2254  0.0127  0.2381  1050.5023  0.133293 -384.581444 -384.573247 -384.572302 -384.613742  32.308 -1719.691552 -1729.658277 -1739.140566 -1604.074901
69862    gdb_69863               CC12CC1C1OC21C#N       2.74166    1.658310    1.199470   4.2747   73.75 -0.2511 -0.0103  0.2407  1024.6961  0.123050 -400.685191 -400.677362 -400.676418 -400.717318  30.178 -1636.189557 -1645.498025 -1654.387945 -1526.842976
69863    gdb_69864               CC12CC1N1CC21C#C       2.68198    1.691280    1.200040   1.6876   83.12 -0.2170  0.0180  0.2350  1057.5684  0.145718 -364.694184 -364.685877 -364.684933 -364.726506  33.040 -1778.165978 -1788.952230 -1799.028142 -1655.826824
69864    gdb_69865               CC12CC1N1CC21C#N       2.68317    1.707230    1.207770   4.5529   77.26 -0.2432 -0.0035  0.2397  1031.5187  0.135504 -380.799792 -380.791858 -380.790914 -380.831946  30.868 -1695.831777 -1705.962910 -1715.445826 -1579.764575
69865    gdb_69866               CC12CN1C1CC21C#C       2.75455    1.652130    1.193960   1.1685   83.21 -0.2137  0.0308  0.2445  1059.5496  0.145883 -364.698138 -364.689832 -364.688888 -364.730459  33.054 -1780.647149 -1791.434029 -1801.509941 -1658.307367
69866    gdb_69867               CC12CN1C1CC21C#N       2.75654    1.667600    1.202210   3.6920   77.44 -0.2399  0.0095  0.2493  1032.6136  0.135774 -380.805149 -380.797241 -380.796297 -380.837286  30.796 -1699.193343 -1709.340791 -1718.823707 -1583.115473
69867    gdb_69868               CC12NC1C1CC21C#C       2.67570    1.656100    1.189250   1.7605   83.59 -0.2044  0.0362  0.2405  1064.3335  0.146025 -364.701308 -364.693003 -364.692059 -364.733608  33.188 -1782.636352 -1793.423860 -1803.499772 -1660.283392
69868    gdb_69869               CC12NC1C1CC21C#N       2.67705    1.671660    1.197260   4.3270   77.67 -0.2281  0.0157  0.2439  1037.4538  0.135988 -380.809372 -380.801480 -380.800536 -380.841495  30.855 -1701.843314 -1712.000802 -1721.483718 -1585.756659
69869    gdb_69870               CC12NC1C1NC21C#C       2.73275    1.649730    1.187300   2.7153   80.64 -0.2019  0.0244  0.2264  1049.2809  0.134198 -380.730865 -380.722660 -380.721716 -380.763138  32.450 -1652.579464 -1662.540542 -1672.023458 -1536.586936
69870    gdb_69871               CC12NC1C1NC21C#N       2.73540    1.663770    1.194980   3.8709   74.84 -0.2248  0.0029  0.2278  1022.8461  0.123991 -396.836432 -396.828616 -396.827672 -396.868536  30.237 -1570.219536 -1579.535534 -1588.425454 -1460.498332
69871    gdb_69872               CC12NC1C1OC21C#C       2.76351    1.653930    1.191450   3.4987   76.28 -0.2222  0.0106  0.2327  1033.4272  0.121464 -400.613259 -400.605159 -400.604215 -400.645517  31.642 -1591.051580 -1600.189993 -1609.079913 -1481.787202
69872    gdb_69873               CC12NC1C1OC21C#N       2.76818    1.665660    1.198540   4.9797   70.60 -0.2431 -0.0125  0.2305  1007.7326  0.111188 -416.716881 -416.709145 -416.708201 -416.748975  29.525 -1507.471146 -1515.948792 -1524.245716 -1404.481231
69873    gdb_69874               CC12OC1C1CC21C#C       2.69868    1.655820    1.191340   1.4021   79.60 -0.2210  0.0289  0.2499  1048.2404  0.133295 -384.588439 -384.580201 -384.579257 -384.620759  32.488 -1724.080978 -1734.021975 -1743.504891 -1608.478132
69874    gdb_69875               CC12OC1C1CC21C#N       2.70143    1.669220    1.198560   3.2941   73.82 -0.2517  0.0081  0.2598  1021.9729  0.123194 -400.695725 -400.687889 -400.686945 -400.727877  30.190 -1642.799737 -1652.103813 -1660.993733 -1533.468844
69875    gdb_69876               CC12OC1C1NC21C#C       2.75695    1.649590    1.188250   2.9261   76.65 -0.2188  0.0175  0.2363  1033.7766  0.121495 -400.618095 -400.609957 -400.609012 -400.650394  31.740 -1594.086213 -1603.200781 -1612.090074 -1484.847564
69876    gdb_69877               CC12OC1C1NC21C#N       2.76175    1.660910    1.195040   3.0884   71.00 -0.2471 -0.0044  0.2427  1008.0304  0.111276 -416.722943 -416.715193 -416.714249 -416.755070  29.528 -1511.275105 -1519.743967 -1528.040891 -1408.305899
69877    gdb_69878               CC12OC1C1OC21C#C       2.79000    1.653950    1.191330   3.2586   72.41 -0.2432  0.0031  0.2463  1018.3393  0.108737 -420.499135 -420.491102 -420.490158 -420.531413  30.942 -1531.708681 -1540.000585 -1548.297509 -1429.194418
69878    gdb_69879               CC12OC1C1OC21C#N       2.79680    1.663190    1.197610   4.0148   66.87 -0.2757 -0.0205  0.2552   993.2759  0.098471 -436.601962 -436.594299 -436.593355 -436.634065  28.806 -1447.629378 -1455.264280 -1462.968208 -1351.382675
69879    gdb_69880               NC12CC1C1NC21C#N       2.74161    1.661410    1.201190   2.4372   74.65 -0.2328  0.0029  0.2357  1016.0727  0.125133 -396.849789 -396.842095 -396.841151 -396.881686  30.411 -1578.601173 -1587.993728 -1596.883648 -1468.750075
69880    gdb_69881               NC12CC1C1OC21C#N       2.77247    1.661590    1.205050   3.2437   70.38 -0.2513 -0.0128  0.2385  1000.9162  0.112271 -416.730191 -416.722572 -416.721628 -416.762063  29.767 -1515.823291 -1524.374356 -1532.671280 -1412.694069
69881    gdb_69882               NC12CC1N1CC21C#N       2.71042    1.720580    1.217740   3.8326   73.88 -0.2448 -0.0053  0.2395  1005.2833  0.124774 -396.845469 -396.837766 -396.836822 -396.877360  30.374 -1575.890335 -1585.277242 -1594.167162 -1466.035472
69882    gdb_69883               OC12CC1C1CC21C#C       2.70540    1.683880    1.208110   1.3319   79.97 -0.2017  0.0309  0.2326  1032.8980  0.134028 -384.581481 -384.573389 -384.572445 -384.613555  32.655 -1719.714770 -1729.747384 -1739.230300 -1603.957557
69883    gdb_69884               OC12CC1C1CC21C#N       2.70719    1.690000    1.211940   3.9633   73.92 -0.2276  0.0114  0.2390  1009.5650  0.123977 -400.688412 -400.680746 -400.679802 -400.720287  30.331 -1638.210763 -1647.621516 -1656.511436 -1528.706050
69884    gdb_69885               OC12CC1C1NC21C#C       2.78954    1.643300    1.198630   0.5705   76.78 -0.2092  0.0252  0.2344  1024.2846  0.122480 -400.619535 -400.611575 -400.610631 -400.651528  31.847 -1594.989826 -1604.216091 -1613.106011 -1485.559159
69885    gdb_69886               OC12CC1C1NC21C#N       2.79540    1.657090    1.206840   3.2854   70.97 -0.2355  0.0034  0.2389   997.6433  0.112293 -416.724875 -416.717324 -416.716380 -416.756661  29.605 -1512.487453 -1521.081188 -1529.378112 -1409.304265
69886    gdb_69887               OC12CC1C1OC21C#C       2.81843    1.647660    1.203870   1.0109   72.48 -0.2305  0.0103  0.2408  1007.8823  0.109671 -420.501594 -420.493732 -420.492788 -420.533558  31.098 -1533.251726 -1541.650934 -1549.947858 -1430.540425
69887    gdb_69888               OC12CC1C1OC21C#N       2.82695    1.658570    1.211410   3.8847   66.78 -0.2575 -0.0130  0.2444   982.1136  0.099421 -436.604923 -436.597454 -436.596509 -436.636684  28.939 -1449.487432 -1457.244070 -1464.947371 -1353.026121
69888    gdb_69889               OC12CC1N1CC21C#C       2.74619    1.723790    1.224190   0.4679   76.17 -0.2173  0.0112  0.2286  1006.1574  0.122293 -400.616670 -400.608762 -400.607818 -400.648620  31.642 -1593.192013 -1602.450908 -1611.340828 -1483.734363
69889    gdb_69890               OC12CC1N1CC21C#N       2.74709    1.731330    1.228170   3.7059   70.27 -0.2437 -0.0097  0.2340   983.2829  0.111995 -416.721109 -416.713581 -416.712637 -416.752883  29.490 -1510.124254 -1518.732422 -1527.029346 -1406.933536
69890    gdb_69891               CC12CC1C1CC21C=O       2.85842    1.512470    1.145780   3.3274   81.42 -0.2181 -0.0204  0.1977  1099.9366  0.158131 -385.839339 -385.831089 -385.830144 -385.871751  32.417 -1881.180366 -1892.890939 -1903.559219 -1752.264289
69891    gdb_69892               CC12CC1C1NC21C=O       2.96181    1.513890    1.157080   2.9601   78.47 -0.2173 -0.0325  0.1848  1077.2450  0.146700 -401.881251 -401.873184 -401.872239 -401.913485  31.482 -1758.876352 -1769.812578 -1779.887863 -1636.225952
69892    gdb_69893               CC12CC1C1OC21C=O       2.94472    1.511490    1.152210   4.1168   74.03 -0.2385 -0.0419  0.1965  1069.2451  0.133472 -421.756752 -421.748632 -421.747687 -421.789277  30.993 -1693.023047 -1703.037463 -1712.519752 -1577.292817
69893    gdb_69894               CC12CC1N1CC21C=O       2.89156    1.549210    1.161420   3.9559   77.41 -0.2316 -0.0392  0.1924  1074.1156  0.146144 -401.871204 -401.863030 -401.862086 -401.903664  31.624 -1752.571769 -1763.440852 -1773.516764 -1630.063187
69894    gdb_69895               CC12CN1C1CC21C=O       2.95634    1.523930    1.157080   2.7092   77.74 -0.2303 -0.0282  0.2021  1073.3843  0.146230 -401.878664 -401.870522 -401.869578 -401.911024  31.649 -1757.252986 -1768.142149 -1778.218061 -1634.681653
69895    gdb_69896               CC12NC1C1CC21C=O       2.90536    1.512370    1.149320   3.9291   77.90 -0.2175 -0.0220  0.1955  1080.3298  0.146412 -401.881300 -401.873131 -401.872187 -401.913722  31.711 -1758.907099 -1769.779320 -1779.855232 -1636.374672
69896    gdb_69897               CC12NC1C1NC21C=O       3.01684    1.508920    1.154480   4.1360   75.07 -0.2136 -0.0349  0.1787  1061.4356  0.134811 -417.912243 -417.904252 -417.903308 -417.944463  30.854 -1629.719939 -1639.814676 -1649.297592 -1513.438129
69897    gdb_69898               CC12NC1C1OC21C=O       3.00422    1.505700    1.148730   5.2325   70.65 -0.2320 -0.0445  0.1874  1053.9327  0.121586 -437.787928 -437.779874 -437.778930 -437.820471  30.355 -1563.982096 -1573.148748 -1582.038668 -1454.640536
69898    gdb_69899               CC12OC1C1CC21C=O       2.94483    1.506140    1.148880   2.6624   73.75 -0.2392 -0.0288  0.2104  1065.1364  0.133552 -421.767718 -421.759582 -421.758637 -421.800205  31.081 -1699.904311 -1709.908687 -1719.390975 -1584.150236
69899    gdb_69900               CC12OC1C1NC21C=O       3.06129    1.501140    1.152760   3.3406   70.92 -0.2341 -0.0410  0.1932  1047.2114  0.122038 -437.798584 -437.790640 -437.789696 -437.830853  30.177 -1570.668832 -1579.904510 -1588.794430 -1461.155334
69900    gdb_69901               CC12OC1C1OC21C=O       3.04370    1.499790    1.147100   4.3967   66.77 -0.2559 -0.0498  0.2061  1039.6621  0.108827 -457.673220 -457.665219 -457.664275 -457.705821  29.663 -1504.272732 -1512.584089 -1520.881013 -1401.705131
69901    gdb_69902               OC12CC1C1CC21C=O       2.93259    1.518810    1.157010   2.8225   74.16 -0.2197 -0.0265  0.1932  1053.7698  0.134301 -421.761097 -421.753116 -421.752172 -421.793290  31.275 -1695.749574 -1705.851214 -1715.334130 -1579.811011
69902    gdb_69903               OC12CC1C1NC21C=O       3.04149    1.515580    1.165850   3.0114   71.13 -0.2222 -0.0383  0.1839  1032.4933  0.122960 -437.801490 -437.793705 -437.792761 -437.833493  30.322 -1572.492373 -1581.827825 -1590.717745 -1462.811958
69903    gdb_69904               OC12CC1C1OC21C=O       3.02516    1.514510    1.162410   3.5398   66.60 -0.2433 -0.0432  0.2001  1024.3441  0.109828 -457.677471 -457.669656 -457.668712 -457.709710  29.809 -1506.940273 -1515.368347 -1523.665271 -1404.145514
69904    gdb_69905               OC12CC1N1CC21C=O       2.97050    1.553960    1.172310   2.8691   70.12 -0.2359 -0.0450  0.1909  1028.2094  0.122351 -437.792424 -437.784536 -437.783592 -437.824636  30.458 -1566.803377 -1576.074195 -1584.964115 -1457.254111
69905    gdb_69906               CC12CC1C1CC2C1=O       2.62282    1.805580    1.422730   2.6411   78.52 -0.2324  0.0040  0.2364   982.5710  0.160580 -385.874076 -385.866637 -385.865693 -385.905602  30.401 -1902.978146 -1915.197629 -1925.866537 -1773.506096
69906    gdb_69907               CC12CC1C1NC2C1=O       2.78516    1.735730    1.391890   1.6786   75.61 -0.2383  0.0022  0.2405   976.4698  0.149165 -401.914840 -401.907503 -401.906558 -401.946331  29.647 -1779.953751 -1791.348060 -1801.423344 -1656.837113
69907    gdb_69908               CC12CC1C1OC2C1=O       2.74532    1.786720    1.412160   2.5181   71.44 -0.2485 -0.0096  0.2389   954.2828  0.136131 -421.794626 -421.787316 -421.786371 -421.826183  29.073 -1716.789323 -1727.312021 -1736.794310 -1600.451664
69908    gdb_69909               CC12CN1C1CC2C1=O       2.68994    1.840970    1.452350   3.2623   75.35 -0.2333 -0.0083  0.2250   954.3131  0.148403 -401.909433 -401.902080 -401.901135 -401.940891  29.782 -1776.560810 -1787.945078 -1798.020363 -1653.423464
69909    gdb_69910               CC12NC1C1CC2C1=O       2.73747    1.763830    1.414730   2.2877   75.00 -0.2357  0.0006  0.2364   967.9342  0.149031 -401.917651 -401.910363 -401.909419 -401.949079  29.601 -1781.717679 -1793.142736 -1803.218648 -1658.561508
69910    gdb_69911               CC12NC1C1NC2C1=O       2.88488    1.709930    1.390410   1.7979   72.33 -0.2305 -0.0001  0.2304   960.5688  0.137393 -417.949007 -417.941784 -417.940840 -417.980411  28.962 -1652.789680 -1663.366344 -1672.849260 -1535.995822
69911    gdb_69912               CC12NC1C1OC2C1=O       2.84451    1.755820    1.408750   3.0926   68.03 -0.2420 -0.0136  0.2284   939.5171  0.124481 -437.828404 -437.821223 -437.820278 -437.859873  28.327 -1589.381151 -1599.095617 -1607.984910 -1479.365645
69912    gdb_69913               CC12OC1C1CC2C1=O       2.78202    1.752820    1.418460   1.0338   71.32 -0.2485 -0.0074  0.2411   952.8246  0.136177 -421.804323 -421.797088 -421.796144 -421.835779  28.940 -1722.874278 -1733.444039 -1742.926955 -1606.473241
69913    gdb_69914               CC12OC1C1NC2C1=O       2.92566    1.702360    1.394710   0.5584   68.54 -0.2547 -0.0087  0.2460   945.3095  0.124562 -437.835193 -437.828018 -437.827074 -437.866649  28.281 -1593.641309 -1603.359541 -1612.249461 -1483.617646
69914    gdb_69915               CC12OC1C1OC2C1=O       2.88272    1.750260    1.414840   1.8351   64.40 -0.2652 -0.0225  0.2427   923.7455  0.111640 -457.713582 -457.706455 -457.705511 -457.745095  27.633 -1529.600251 -1538.460050 -1546.756974 -1426.349920
69915    gdb_69916               OC12CC1C1CC2C1=O       2.74080    1.784720    1.430450   3.6449   71.52 -0.2331  0.0024  0.2355   941.0362  0.136808 -421.795166 -421.788026 -421.787082 -421.826378  29.285 -1717.128178 -1727.757553 -1737.240469 -1600.574029
69916    gdb_69917               OC12CC1C1NC2C1=O       2.88968    1.732920    1.406480   2.6900   68.54 -0.2387  0.0008  0.2396   931.5575  0.125482 -437.835445 -437.828438 -437.827494 -437.866582  28.482 -1593.799441 -1603.623095 -1612.513015 -1483.575603
69917    gdb_69918               OC12CC1C1OC2C1=O       2.85694    1.776510    1.424690   3.0340   64.44 -0.2481 -0.0118  0.2363   910.7653  0.112463 -457.714381 -457.707416 -457.706471 -457.745551  27.897 -1530.101630 -1539.063086 -1547.359383 -1426.636064
69918    gdb_69919               CC12CC1C1CC2C=C1       2.91847    1.737870    1.611230   0.1880   85.14 -0.2335  0.0197  0.2531   965.6866  0.185451 -349.942716 -349.935613 -349.934669 -349.973526  30.742 -2082.383596 -2096.591655 -2108.446555 -1939.347312
69919    gdb_69920               CC12CC1C1OC2C=C1       3.01864    1.774780    1.638020   1.5174   77.36 -0.2325  0.0086  0.2411   924.5137  0.161125 -385.861330 -385.854370 -385.853426 -385.892120  29.476 -1894.979916 -1907.499976 -1918.168884 -1765.046020
69920    gdb_69921               CC12NC1C1OC2C=C1       3.08770    1.780690    1.658700   1.7355   73.97 -0.2319  0.0154  0.2472   903.8201  0.149312 -401.901157 -401.894259 -401.893315 -401.931933  28.886 -1771.367546 -1783.037331 -1793.113243 -1647.802238
69921    gdb_69922               CC12OC1C1CC2C=C1       3.02992    1.754530    1.650820   1.6693   77.61 -0.2338  0.0190  0.2528   925.7611  0.160986 -385.870162 -385.863182 -385.862237 -385.900974  29.445 -1900.522076 -1913.029585 -1923.697865 -1770.601985
69922    gdb_69923               CC12OC1C1NC2C=C1       3.08078    1.768210    1.661630   1.5186   73.60 -0.2219  0.0146  0.2365   904.6261  0.149446 -401.904075 -401.897167 -401.896223 -401.934872  28.858 -1773.198617 -1784.862127 -1794.938039 -1649.646487
69923    gdb_69924               CC12OC1C1OC2C=C1       3.13463    1.783020    1.674890   0.4549   69.88 -0.2365  0.0060  0.2425   886.6504  0.136579 -421.785899 -421.779075 -421.778130 -421.816659  28.216 -1711.313052 -1722.140720 -1731.623008 -1594.475269
69924    gdb_69925               OC12CC1C1CC2C=C1       2.96785    1.759040    1.634570   1.1611   77.80 -0.2317  0.0158  0.2475   916.9397  0.161705 -385.865135 -385.858305 -385.857361 -385.895685  29.670 -1897.367588 -1909.969224 -1920.638132 -1767.283090
69925    gdb_69926               OC12CC1C1OC2C=C1       3.07814    1.787340    1.657440   2.6538   69.99 -0.2351  0.0042  0.2393   878.1030  0.137331 -421.781478 -421.774804 -421.773860 -421.811986  28.396 -1708.538835 -1719.460629 -1728.943545 -1591.542919
69926    gdb_69927               CC12CC1C1CC=CC21       3.27663    1.487670    1.300940   0.2612   86.84 -0.2335  0.0276  0.2611  1072.9378  0.184375 -349.941916 -349.934250 -349.933306 -349.973568  31.553 -2081.881589 -2095.736360 -2107.591260 -1939.373668
69927    gdb_69928               CC12CC1C1OC=NC21       3.45987    1.571260    1.376250   1.8051   74.45 -0.2444  0.0208  0.2652   982.0262  0.149504 -401.935560 -401.928381 -401.927437 -401.966893  28.739 -1792.955738 -1804.449193 -1814.525105 -1669.739953
69928    gdb_69929               CC12NC1C1OC=NC21       3.52221    1.613530    1.405010   3.0766   71.30 -0.2319  0.0276  0.2596   952.7698  0.137867 -417.972892 -417.965857 -417.964913 -418.004078  27.988 -1667.777732 -1678.472368 -1687.955284 -1550.847078
69929    gdb_69930               CC12OC1C1CC=CC21       3.36826    1.550740    1.335640   1.6585   79.71 -0.2338  0.0278  0.2616  1021.9423  0.159970 -385.868670 -385.861161 -385.860217 -385.900294  30.183 -1899.585832 -1911.761389 -1922.430297 -1770.175279
69930    gdb_69931               CC12OC1C1OC=NC21       3.57511    1.643390    1.423760   2.6767   67.52 -0.2495  0.0195  0.2690   929.4265  0.125059 -437.858774 -437.851819 -437.850875 -437.889946  27.265 -1608.438599 -1618.294883 -1627.184803 -1498.236723
69931    gdb_69932               OC12CC1C1CC=CC21       3.32485    1.503800    1.312910   1.1240   79.18 -0.2304  0.0247  0.2550  1019.9421  0.160778 -385.864457 -385.857089 -385.856145 -385.895808  30.415 -1896.942137 -1909.206173 -1919.875081 -1767.360273
69932    gdb_69933               OC12CC1C1OC=NC21       3.51446    1.592300    1.392850   1.0857   66.93 -0.2440  0.0174  0.2614   928.7530  0.125848 -437.857866 -437.850996 -437.850052 -437.888883  27.574 -1607.868821 -1617.778443 -1626.668363 -1497.569681
69933    gdb_69934               OC12CC1N1CC=CC21       3.44184    1.547150    1.345400   0.5108   76.08 -0.2054  0.0169  0.2223   985.2322  0.149044 -401.899701 -401.892578 -401.891633 -401.930806  29.397 -1770.453893 -1781.982488 -1792.057772 -1647.095036
69934    gdb_69935               CC12CC1C1CCC1=C2       3.75983    1.346920    1.170220   0.3579   89.32 -0.2159  0.0202  0.2362  1137.9603  0.184097 -349.929889 -349.922119 -349.921175 -349.961573  32.052 -2074.334538 -2088.124049 -2099.978949 -1931.846697
69935    gdb_69936               CC12CC1C1COC1=N2       3.88404    1.425310    1.238670   3.3735   76.41 -0.2344  0.0100  0.2444  1043.0739  0.148842 -401.911765 -401.904431 -401.903487 -401.943166  29.474 -1778.024161 -1789.420352 -1799.496264 -1654.851047
69936    gdb_69937               CC12CC1C1OCC1=C2       3.91365    1.374140    1.204080   1.5751   81.65 -0.2296  0.0008  0.2305  1080.2008  0.160252 -385.842662 -385.835116 -385.834172 -385.874259  30.390 -1883.265578 -1895.417917 -1906.086825 -1753.838082
69937    gdb_69938               CC12NC1C1CCC1=C2       3.87945    1.370190    1.183970   1.1672   85.79 -0.2220  0.0159  0.2380  1109.8356  0.172667 -365.971522 -365.963890 -365.962946 -366.003124  31.231 -1951.855449 -1964.842376 -1976.104280 -1815.693526
69938    gdb_69939               CC12NC1C1OCC1=C2       4.04724    1.378190    1.204430   2.5531   78.17 -0.2326 -0.0028  0.2298  1062.6569  0.148610 -401.879719 -401.872277 -401.871333 -401.911265  29.648 -1757.915008 -1769.243428 -1779.319340 -1634.832882
69939    gdb_69940               CC12OC1C1CCC1=C2       3.97286    1.382450    1.191130   1.4542   81.80 -0.2329  0.0038  0.2367  1088.7074  0.159816 -385.858073 -385.850491 -385.849547 -385.889704  30.581 -1892.936119 -1905.065868 -1915.734776 -1763.529958
69940    gdb_69941               CC12OC1C1OCC1=C2       4.15462    1.388380    1.208030   2.5760   74.24 -0.2465 -0.0153  0.2313  1043.7239  0.135772 -421.764668 -421.757280 -421.756336 -421.796245  28.976 -1697.990408 -1708.464161 -1717.947077 -1581.665300
69941    gdb_69942               OC12CC1C1CCC1=C2       3.83796    1.358650    1.179910   1.6038   81.50 -0.2211  0.0155  0.2366  1083.2282  0.160270 -385.851884 -385.844341 -385.843396 -385.883388  30.999 -1889.052466 -1901.206688 -1911.874968 -1759.566611
69942    gdb_69943               OC12CC1C1OCC1=C2       3.99356    1.388850    1.215590   1.8111   73.95 -0.2338 -0.0047  0.2291  1024.9915  0.136446 -421.763973 -421.756659 -421.755715 -421.795384  29.306 -1697.554290 -1708.074478 -1717.557394 -1581.125015
69943    gdb_69944                CC12CC1C1CCC1C2       3.34779    1.381860    1.214750   0.2496   88.14 -0.2496  0.0782  0.3278  1146.0860  0.208140 -351.151516 -351.143515 -351.142571 -351.183466  33.198 -2213.064856 -2228.486517 -2241.527409 -2057.372970
69944    gdb_69945                CC12CC1C1CCC1O2       3.44036    1.454960    1.274000   1.2475   81.14 -0.2246  0.0744  0.2991  1081.3968  0.183689 -387.075636 -387.067812 -387.066868 -387.107560  31.943 -2029.116240 -2042.871237 -2054.726137 -1886.522977
69945    gdb_69946                CC12CC1C1COC1C2       3.47007    1.427440    1.261820   1.7191   81.17 -0.2432  0.0800  0.3232  1082.6878  0.184559 -387.077509 -387.069859 -387.068915 -387.109146  31.325 -2030.291564 -2044.155748 -2056.010648 -1887.518207
69946    gdb_69947                CC12CC1C1OCC1C2       3.45401    1.420070    1.231120   1.9019   80.82 -0.2407  0.0749  0.3155  1094.0532  0.184325 -387.075471 -387.067673 -387.066729 -387.107510  31.444 -2029.012701 -2042.784013 -2054.638914 -1886.491602
69947    gdb_69948                CC12CC1C1OCC1O2       3.54658    1.502000    1.294670   1.3076   74.16 -0.2360  0.0665  0.3024  1028.5633  0.159866 -422.998347 -422.990762 -422.989818 -423.030268  30.150 -1844.283464 -1856.410703 -1867.079611 -1714.803257
69948    gdb_69949                CC12CC3CCC3C1O2       3.50187    1.434360    1.262730   1.7478   81.19 -0.2494  0.0845  0.3339  1087.6188  0.183948 -387.086265 -387.078433 -387.077489 -387.118184  31.722 -2035.786033 -2049.536010 -2061.390910 -1893.189633
69949    gdb_69950                CC12CC3COC3C1N2       3.53914    1.441980    1.243930   2.7859   77.29 -0.2381  0.0616  0.2997  1067.7640  0.173097 -403.120435 -403.112786 -403.111842 -403.152399  30.515 -1908.623844 -1921.599475 -1932.861379 -1772.433056
69950    gdb_69951                CC12CC3COC3C1O2       3.64281    1.454320    1.273870   3.1236   73.77 -0.2371  0.0654  0.3025  1041.6130  0.160235 -423.004601 -422.997089 -422.996145 -423.036272  29.911 -1848.207905 -1860.380952 -1871.049860 -1718.570821
69951    gdb_69952                CC12CC3OCC3C1N2       3.56934    1.447730    1.280050   2.1747   77.46 -0.2311  0.0789  0.3100  1054.7514  0.173368 -403.123134 -403.115630 -403.114686 -403.154672  30.445 -1910.317491 -1923.384111 -1934.646015 -1773.859384
69952    gdb_69953                CC12CC3OCC3C1O2       3.61217    1.462370    1.274690   2.8683   74.10 -0.2387  0.0816  0.3203  1041.4151  0.160086 -423.007298 -422.999749 -422.998805 -423.039054  29.973 -1849.900297 -1862.050126 -1872.719034 -1720.316551
69953    gdb_69954                CC12CN1C1COC1C2       3.53758    1.483130    1.302010   0.8223   77.73 -0.2270  0.0814  0.3084  1042.5960  0.172737 -403.115713 -403.108220 -403.107276 -403.147204  30.513 -1905.660747 -1918.734269 -1929.996173 -1769.173147
69954    gdb_69955                OC12CC1C1CCC1C2       3.38890    1.397770    1.228100   1.1584   80.64 -0.2511  0.0793  0.3304  1090.4565  0.184434 -387.074981 -387.067258 -387.066314 -387.106667  32.110 -2028.705222 -2042.523597 -2054.378497 -1885.962612
69955    gdb_69956                OC12CC1C1COC1C2       3.51500    1.444350    1.276340   0.5806   73.72 -0.2434  0.0777  0.3211  1027.5655  0.160833 -423.000832 -422.993461 -422.992517 -423.032206  30.239 -1845.842824 -1858.104350 -1868.773258 -1716.019369
69956    gdb_69957                OC12CC1C1OCC1C2       3.49781    1.438140    1.245270   1.9099   73.42 -0.2432  0.0702  0.3134  1038.5898  0.160596 -422.998824 -422.991293 -422.990349 -423.030612  30.359 -1844.582786 -1856.743910 -1867.412818 -1715.019120
69957    gdb_69958                CC12CC1C1CCC21C       2.37784    1.781860    1.328860   0.3173   88.72 -0.2246  0.0874  0.3120  1092.9442  0.205922 -351.115252 -351.106665 -351.105721 -351.147505  35.289 -2190.308869 -2205.362810 -2218.403702 -2034.807119
69958    gdb_69959                CC12CC1C1CCC21O       2.44635    1.810810    1.347170   1.0650   81.70 -0.2176  0.0746  0.2922  1045.1254  0.182173 -387.042441 -387.034073 -387.033129 -387.074524  34.227 -2008.286079 -2021.699711 -2033.554611 -1865.792590
69959    gdb_69960                CC12CC1C1COC21C       2.46585    1.837220    1.359610   1.7100   81.59 -0.2360  0.0749  0.3109  1042.0300  0.182028 -387.043133 -387.034746 -387.033802 -387.075336  33.701 -2008.720315 -2022.122025 -2033.976925 -1866.302127
69960    gdb_69961                CC12CC1C1OCC21C       2.42017    1.839030    1.343650   2.0605   81.37 -0.2374  0.0681  0.3054  1045.6504  0.182272 -387.038675 -387.030366 -387.029421 -387.070792  33.488 -2005.922880 -2019.373535 -2031.227808 -1863.450726
69961    gdb_69962                CC12CC1C1OCC21O       2.49503    1.864890    1.362780   0.9739   74.53 -0.2315  0.0589  0.2904   998.0148  0.158445 -422.964625 -422.956549 -422.955605 -422.996556  32.409 -1823.122605 -1834.941738 -1845.610646 -1693.648674
69962    gdb_69963                CC12CCC1C1CC21O       2.39922    1.815460    1.351600   1.4389   81.33 -0.2206  0.0684  0.2889  1041.0696  0.182391 -387.040290 -387.032032 -387.031087 -387.072245  34.029 -2006.936307 -2020.418965 -2032.273238 -1864.362497
69963    gdb_69964                CC12CCN1C1CC21O       2.48693    1.857210    1.380100   2.4227   78.03 -0.2090  0.0711  0.2801  1008.9233  0.170497 -403.078379 -403.070170 -403.069226 -403.110327  33.325 -1882.233326 -1894.857552 -1906.119456 -1746.032497
69964    gdb_69965                CC12CN1C1CCC21C       2.40539    1.840460    1.344170   1.6726   84.95 -0.2136  0.0781  0.2918  1064.4937  0.194115 -367.154993 -367.146472 -367.145528 -367.187260  34.582 -2066.642533 -2080.848709 -2093.296605 -1917.526942
69965    gdb_69966                CC12CN1C1CCC21O       2.47708    1.870500    1.363440   2.2118   78.07 -0.2110  0.0660  0.2770  1016.2987  0.170374 -403.081420 -403.073140 -403.072196 -403.113469  33.495 -1884.141581 -1896.721254 -1907.983158 -1748.004131
69966    gdb_69967                CC12CN1C1COC21C       2.49684    1.891640    1.374560   0.8000   77.96 -0.2250  0.0609  0.2859  1014.7586  0.170221 -403.081424 -403.073124 -403.072180 -403.113611  32.962 -1884.144091 -1896.711213 -1907.973117 -1748.093237
69967    gdb_69968                CC12COC1C1CC21O       2.45206    1.871810    1.363360   1.8042   74.16 -0.2424  0.0682  0.3106   995.2832  0.158346 -422.962753 -422.954614 -422.953670 -422.994763  32.488 -1821.947909 -1833.727508 -1844.396416 -1692.523550
69968    gdb_69969                CC12NC1C1CCC21C       2.40153    1.808920    1.351780   1.7024   85.64 -0.2158  0.0806  0.2964  1067.1775  0.194391 -367.158621 -367.150116 -367.149172 -367.190860  34.568 -2068.919136 -2083.135352 -2095.583248 -1919.785974
69969    gdb_69970                CC12NC1C1CCC21O       2.46910    1.839130    1.370830   0.9717   78.52 -0.2162  0.0758  0.2920  1019.1733  0.170614 -403.085514 -403.077208 -403.076263 -403.117609  33.536 -1886.710603 -1899.273960 -1910.535237 -1750.602018
69970    gdb_69971                CC12NC1C1COC21C       2.46854    1.869800    1.379000   2.9715   78.54 -0.2217  0.0707  0.2924  1018.8535  0.170434 -403.081382 -403.073120 -403.072176 -403.113491  32.959 -1884.117735 -1896.708703 -1907.970607 -1748.017936
69971    gdb_69972                CC12NC1C1OCC21C       2.47602    1.835860    1.351500   3.2885   78.28 -0.2230  0.0670  0.2899  1026.4218  0.170588 -403.076976 -403.068744 -403.067800 -403.109077  32.802 -1881.352931 -1893.962724 -1905.224628 -1745.248111
69972    gdb_69973                CC12NC1C1OCC21O       2.55166    1.861460    1.372070   2.1538   71.32 -0.2258  0.0588  0.2846   978.5374  0.146796 -439.002466 -438.994474 -438.993530 -439.034362  31.713 -1698.264002 -1709.246665 -1719.322577 -1575.145481
69973    gdb_69974                CC12OC1C1CCC21C       2.41170    1.828320    1.367830   1.7642   81.62 -0.2426  0.0791  0.3217  1046.7146  0.181483 -387.045877 -387.037377 -387.036432 -387.078208  33.973 -2010.442200 -2023.773001 -2035.627273 -1868.104333
69974    gdb_69975                CC12OC1C1CCC21O       2.48003    1.857750    1.387050   1.8321   74.56 -0.2365  0.0699  0.3064   998.9047  0.157743 -422.971827 -422.963555 -422.962611 -423.003980  32.894 -1827.641925 -1839.338066 -1850.006974 -1698.307300
69975    gdb_69976                CC12OC1C1COC21C       2.48263    1.888170    1.395110   2.8126   74.60 -0.2368  0.0632  0.3000   998.8998  0.157591 -422.968078 -422.959844 -422.958900 -423.000246  32.312 -1825.289394 -1837.009380 -1847.678288 -1695.964182
69976    gdb_69977                CC12OC1C1OCC21C       2.48855    1.855760    1.366780   3.1624   74.30 -0.2391  0.0562  0.2953  1006.4218  0.157713 -422.963344 -422.955137 -422.954192 -422.995506  32.169 -1822.318766 -1834.055695 -1844.723975 -1692.989789
69977    gdb_69978                CC12OC1C1OCC21O       2.56613    1.880120    1.387300   2.4112   67.40 -0.2435  0.0506  0.2941   958.7906  0.133936 -458.887894 -458.879950 -458.879006 -458.919824  31.050 -1638.639980 -1648.764210 -1658.247126 -1522.280358
69978    gdb_69979                CC12OCC1C1CC21O       2.49371    1.868100    1.379440   0.7516   74.27 -0.2347  0.0713  0.3060   992.0778  0.158344 -422.967068 -422.958933 -422.957988 -422.999039  32.584 -1824.655610 -1836.437719 -1847.105999 -1695.206778
69979    gdb_69980                OC12CC1C1CCC21O       2.46689    1.854980    1.374640   2.3930   74.24 -0.2122  0.0625  0.2747   991.6361  0.158829 -422.968315 -422.960359 -422.959414 -423.000005  32.788 -1825.438114 -1837.332547 -1848.000827 -1695.812952
69980    gdb_69981                OC12CC1C1OCC21O       2.51990    1.908580    1.390560   2.0637   67.25 -0.2250  0.0499  0.2749   945.0544  0.135049 -458.889626 -458.881968 -458.881024 -458.921137  31.003 -1639.726825 -1650.030523 -1659.513439 -1523.104278
69981    gdb_69982                CC12CC1C1CC2CO1       2.88472    1.697610    1.573040   1.6622   80.43 -0.2407  0.0878  0.3286   976.6996  0.185510 -387.082382 -387.075226 -387.074282 -387.113343  30.544 -2033.349416 -2047.523589 -2059.378489 -1890.151862
69982    gdb_69983                CC12CC1C1CCC2C1       2.78640    1.646070    1.540440   0.1670   87.41 -0.2450  0.0864  0.3314  1027.7215  0.209742 -351.160955 -351.153587 -351.152643 -351.192013  32.020 -2218.987913 -2234.806788 -2247.847680 -2062.736290
69983    gdb_69984                CC12CC1C1CCC2O1       2.89431    1.674420    1.562050   1.3558   79.87 -0.2455  0.0855  0.3310   986.8165  0.185619 -387.086519 -387.079305 -387.078360 -387.117549  30.680 -2035.945420 -2050.083198 -2061.937471 -1892.791165
69984    gdb_69985                CC12CC1C1COC2C1       2.90215    1.690780    1.581750   1.5758   80.49 -0.2395  0.0881  0.3276   977.3736  0.185455 -387.082860 -387.075665 -387.074721 -387.113856  30.615 -2033.649365 -2047.799065 -2059.653965 -1890.473774
69985    gdb_69986                CC12CC1C1COC2O1       3.01129    1.728330    1.609630   1.7192   72.81 -0.2511  0.0866  0.3377   935.2251  0.161586 -423.011081 -423.004097 -423.003153 -423.042014  29.064 -1852.274164 -1864.778535 -1875.447443 -1722.173978
69986    gdb_69987                CC12CC1C1OCC2O1       3.00098    1.728060    1.596360   1.8576   72.75 -0.2512  0.0891  0.3403   936.1863  0.161530 -423.010494 -423.003541 -423.002597 -423.041386  29.050 -1851.905816 -1864.429640 -1875.098548 -1721.779902
69987    gdb_69988                CC12CN1C1COC2C1       2.96726    1.744140    1.623200   0.6346   77.15 -0.2230  0.0915  0.3146   944.3997  0.173651 -403.121946 -403.114886 -403.113942 -403.152844  29.824 -1909.572010 -1922.917244 -1934.179148 -1772.712297
69988    gdb_69989                CC12NC1C1CC2CO1       2.97525    1.696100    1.588180   2.9782   77.21 -0.2274  0.0737  0.3011   956.3116  0.173849 -403.122837 -403.115781 -403.114837 -403.153753  29.829 -1910.131121 -1923.478865 -1934.740769 -1773.282703
69989    gdb_69990                CC12NC1C1CCC2O1       2.95633    1.689900    1.590030   1.7636   76.72 -0.2345  0.0735  0.3080   962.0994  0.174144 -403.131055 -403.123960 -403.123016 -403.162031  29.877 -1915.287990 -1928.611261 -1939.873165 -1778.477223
69990    gdb_69991                CC12NC1C1COC2C1       2.93893    1.710580    1.604750   2.8621   77.31 -0.2269  0.0750  0.3019   954.9524  0.173932 -403.123128 -403.116068 -403.115124 -403.154038  29.821 -1910.313726 -1923.658960 -1934.920864 -1773.461543
69991    gdb_69992                CC12NC1C1COC2O1       3.04836    1.745590    1.632250   2.7191   69.70 -0.2388  0.0707  0.3095   913.5485  0.149852 -439.050424 -439.043555 -439.042611 -439.081286  28.357 -1728.358079 -1740.045434 -1750.121346 -1604.590714
69992    gdb_69993                CC12NC1C1OCC2O1       3.09673    1.723850    1.610690   2.8823   69.61 -0.2387  0.0707  0.3094   916.5543  0.149932 -439.050007 -439.043174 -439.042230 -439.080836  28.282 -1728.096408 -1739.806353 -1749.882265 -1604.308335
69993    gdb_69994                CC12OC1C1CC2CO1       3.02247    1.704480    1.607010   2.9327   73.15 -0.2397  0.0840  0.3237   937.2902  0.161128 -423.008505 -423.001506 -423.000562 -423.039437  29.138 -1850.657700 -1863.152660 -1873.821568 -1720.556887
69994    gdb_69995                CC12OC1C1CCC2C1       2.88518    1.674450    1.587820   1.7054   80.07 -0.2509  0.0903  0.3412   982.6369  0.185265 -387.093132 -387.085869 -387.084924 -387.124211  30.727 -2040.095137 -2054.202167 -2066.056440 -1896.971630
69995    gdb_69996                CC12OC1C1CCC2O1       2.99699    1.699500    1.609290   0.5324   72.68 -0.2413  0.0811  0.3224   942.6200  0.161261 -423.015906 -423.008830 -423.007886 -423.046943  29.285 -1855.301895 -1867.748536 -1878.417444 -1725.266970
69996    gdb_69997                CC12OC1C1COC2C1       2.98412    1.719720    1.623010   2.7766   73.27 -0.2385  0.0861  0.3246   936.0913  0.161084 -423.008986 -423.001960 -423.001016 -423.039942  29.192 -1850.959532 -1863.437549 -1874.106457 -1720.873779
69997    gdb_69998                CC12OC1C1COC2O1       3.09284    1.753580    1.649980   1.8627   65.69 -0.2524  0.0683  0.3207   895.1704  0.137069 -458.934460 -458.927647 -458.926703 -458.965334  27.700 -1667.860564 -1678.694507 -1688.177423 -1550.838293
69998    gdb_69999                CC12OC1C1OCC2O1       3.14712    1.729820    1.628530   2.1542   65.58 -0.2532  0.0687  0.3219   898.1328  0.137043 -458.934009 -458.927205 -458.926261 -458.964882  27.681 -1667.577557 -1678.417148 -1687.900064 -1550.554659
69999    gdb_70000                OC12CC1C1CC2CO1       2.93204    1.717330    1.594900   1.5113   73.16 -0.2444  0.0791  0.3235   927.1701  0.161779 -423.005164 -422.998295 -422.997351 -423.035850  29.449 -1848.561193 -1861.137728 -1871.806636 -1718.306012
70000    gdb_70001                OC12CC1C1CCC2C1       2.82986    1.665640    1.562870   1.1981   80.10 -0.2471  0.0834  0.3305   977.5167  0.185977 -387.084380 -387.077285 -387.076340 -387.115175  30.956 -2034.603179 -2048.815630 -2060.669903 -1891.301458
70001    gdb_70002                OC12CC1C1CCC2O1       2.94710    1.687830    1.580800   2.4938   72.56 -0.2455  0.0764  0.3219   938.5265  0.161912 -423.007891 -423.000974 -423.000030 -423.038636  29.547 -1850.272410 -1862.818825 -1873.487733 -1720.054252
70002    gdb_70003                OC12CC1C1COC2C1       2.94366    1.714600    1.605970   0.4422   73.19 -0.2374  0.0797  0.3171   927.0689  0.161855 -423.005891 -422.999015 -422.998071 -423.036566  29.457 -1849.017392 -1861.589535 -1872.258443 -1718.755309
70003    gdb_70004                OC12CC1C1COC2O1       3.06220    1.745410    1.629900   1.9319   65.40 -0.2471  0.0766  0.3237   886.2866  0.137972 -458.933496 -458.926888 -458.925944 -458.964038  27.842 -1667.255645 -1678.218227 -1687.701143 -1550.025041
70004    gdb_70005                OC12CC1C1OCC2O1       3.05819    1.742230    1.615710   2.4375   65.50 -0.2570  0.0713  0.3284   888.1676  0.137737 -458.931461 -458.924797 -458.923853 -458.962069  27.960 -1665.978664 -1676.906106 -1686.389022 -1548.789476
70005    gdb_70006               CC12CC1C1CCC=C21       3.40553    1.382710    1.157550   0.4881   89.71 -0.2180  0.0222  0.2401  1148.3190  0.183877 -349.920444 -349.912539 -349.911595 -349.952381  32.128 -2068.407716 -2082.112513 -2093.967413 -1926.078635
70006    gdb_70007               CC12CC1C1OCC=C21       3.58633    1.407070    1.204050   1.7626   82.30 -0.2251  0.0052  0.2303  1087.0273  0.159872 -385.836238 -385.828562 -385.827618 -385.868069  30.487 -1879.234460 -1891.305223 -1901.974131 -1749.953801
70007    gdb_70008               CC12CN1C1CCC=C21       3.51551    1.409690    1.186950   1.5426   85.66 -0.2243  0.0090  0.2333  1112.0881  0.171993 -365.956076 -365.948245 -365.947301 -365.987974  31.455 -1942.162945 -1955.024997 -1966.286901 -1806.186765
70008    gdb_70009               CC12NC1C1CCC=C21       3.50801    1.395660    1.164390   1.6234   86.27 -0.2196  0.0166  0.2362  1125.0141  0.172346 -365.956940 -365.949162 -365.948218 -365.988794  31.375 -1942.705113 -1955.600423 -1966.862327 -1806.701322
70009    gdb_70010               CC12NC1C1OCC=C21       3.70116    1.410430    1.208850   2.5814   78.98 -0.2233  0.0004  0.2237  1067.5278  0.148126 -401.869771 -401.862179 -401.861235 -401.901598  29.792 -1751.672548 -1762.906842 -1772.982754 -1628.766753
70010    gdb_70011               CC12OC1C1CCC=C21       3.58270    1.406340    1.169770   1.4973   82.07 -0.2326  0.0080  0.2406  1104.1524  0.159585 -385.842769 -385.835061 -385.834117 -385.874619  30.692 -1883.332722 -1895.383404 -1906.052312 -1754.063985
70011    gdb_70012               CC12OC1C1OCC=C21       3.78686    1.422240    1.211820   2.3724   74.83 -0.2356 -0.0077  0.2278  1047.7454  0.135357 -421.754729 -421.747213 -421.746269 -421.786539  29.108 -1691.753596 -1702.147028 -1711.629944 -1575.574698
70012    gdb_70013               OC12CC1C1CCC=C21       3.50260    1.386240    1.162730   1.3287   82.06 -0.2219  0.0144  0.2363  1096.9343  0.160194 -385.840747 -385.833132 -385.832188 -385.872413  30.953 -1882.063898 -1894.172940 -1904.841848 -1752.679700
70013    gdb_70014               OC12CC1C1OCC=C21       3.68821    1.414300    1.210870   2.0921   74.73 -0.2287 -0.0023  0.2264  1034.7508  0.136133 -421.755962 -421.748574 -421.747629 -421.787527  29.318 -1692.527315 -1703.001068 -1712.483356 -1576.194676
70014    gdb_70015               OC12CC1N1CCN=C21       3.64521    1.476890    1.223790   2.5456   73.69 -0.2201  0.0088  0.2289  1024.8131  0.137510 -417.950843 -417.943580 -417.942635 -417.982220  28.901 -1653.941787 -1664.493350 -1673.975639 -1537.130986
70015    gdb_70016                CC12CC1C1CCCC21       3.16476    1.390450    1.191860   0.2728   88.49 -0.2325  0.0824  0.3150  1161.1466  0.208351 -351.146437 -351.138436 -351.137492 -351.178439  33.114 -2209.877738 -2225.299399 -2238.340291 -2054.218482
70016    gdb_70017                CC12CC1C1CCOC21       3.11585    1.490990    1.295880   1.4445   81.20 -0.2316  0.0817  0.3133  1078.9113  0.184351 -387.069013 -387.061025 -387.060081 -387.101419  31.578 -2024.960248 -2038.612334 -2050.467234 -1882.669445
70017    gdb_70018                CC12CC1C1COCC21       3.16010    1.478910    1.318490   1.6610   81.46 -0.2260  0.0863  0.3123  1067.9315  0.184508 -387.068090 -387.060306 -387.059362 -387.099976  31.401 -2024.381057 -2038.161155 -2050.016055 -1881.763949
70018    gdb_70019                CC12CC1C1OCCC21       3.18611    1.457810    1.284920   1.7144   81.00 -0.2321  0.0815  0.3137  1082.4098  0.184339 -387.068938 -387.060960 -387.060015 -387.101355  31.564 -2024.913185 -2038.571546 -2050.425818 -1882.629284
70019    gdb_70020                CC12CC1C1OCOC21       3.40582    1.501660    1.296070   1.4362   74.35 -0.2490  0.0846  0.3336  1034.6719  0.160416 -422.997493 -422.989904 -422.988960 -423.029354  29.877 -1843.747571 -1855.872300 -1866.541208 -1714.229714
70020    gdb_70021                CC12CN1C1CCOC21       3.20062    1.524810    1.319420   0.6774   77.47 -0.2306  0.0747  0.3052  1046.6884  0.172612 -403.108182 -403.100338 -403.099394 -403.140411  30.812 -1900.934977 -1913.788243 -1925.050147 -1764.910478
70021    gdb_70022                CC12CN1C1COCC21       3.24276    1.515470    1.344290   1.5963   77.67 -0.2281  0.0809  0.3090  1035.2773  0.172855 -403.108174 -403.100535 -403.099591 -403.139916  30.593 -1900.929956 -1913.911863 -1925.173767 -1764.599861
70022    gdb_70023                CC12NC1C1CCOC21       3.13831    1.544830    1.338640   2.3677   78.07 -0.2149  0.0745  0.2894  1041.0005  0.173051 -403.111205 -403.103497 -403.102553 -403.143115  30.744 -1902.831936 -1915.770544 -1927.032448 -1766.607262
70023    gdb_70024                CC12NC1C1COCC21       3.38094    1.430900    1.235410   3.2777   77.80 -0.2169  0.0720  0.2889  1077.4133  0.173189 -403.105532 -403.097856 -403.096912 -403.137423  30.654 -1899.272078 -1912.230766 -1923.492670 -1763.035481
70024    gdb_70025                CC12NC1C1OCCC21       3.26915    1.487780    1.324450   2.6314   77.86 -0.2152  0.0735  0.2888  1047.3553  0.172983 -403.110984 -403.103276 -403.102332 -403.142894  30.766 -1902.693257 -1915.631865 -1926.893769 -1766.468583
70025    gdb_70026                CC12NC1C1OCOC21       3.35224    1.553530    1.364770   2.9235   70.91 -0.2198  0.0706  0.2904   992.3872  0.149070 -439.034831 -439.027427 -439.026483 -439.066482  29.098 -1718.573331 -1729.924969 -1740.000881 -1595.301070
70026    gdb_70027                CC12OC1C1CCCC21       3.29860    1.439180    1.225670   1.7152   81.40 -0.2418  0.0869  0.3286  1106.0184  0.184053 -387.076308 -387.068456 -387.067512 -387.108309  31.698 -2029.537926 -2043.275353 -2055.130253 -1886.992982
70027    gdb_70028                CC12OC1C1CCOC21       3.17893    1.573040    1.360680   2.0487   74.12 -0.2282  0.0804  0.3086  1015.3713  0.160167 -422.997569 -422.989916 -422.988972 -423.029500  30.090 -1843.795262 -1855.879830 -1866.548738 -1714.321330
70028    gdb_70029                CC12OC1C1COCC21       3.43390    1.453680    1.249020   2.7389   73.93 -0.2362  0.0767  0.3130  1053.1564  0.160309 -422.992166 -422.984543 -422.983598 -423.024084  29.986 -1840.404831 -1852.508224 -1863.176505 -1710.922741
70029    gdb_70030                CC12OC1C1OCCC21       3.30937    1.518230    1.345040   2.3912   73.92 -0.2289  0.0790  0.3079  1021.2749  0.160165 -422.997268 -422.989643 -422.988699 -423.029149  30.077 -1843.606382 -1855.708520 -1866.377428 -1714.101074
70030    gdb_70031                CC12OC1C1OCOC21       3.40264    1.582010    1.385460   2.4055   66.98 -0.2325  0.0674  0.2999   967.5348  0.136229 -458.920162 -458.912832 -458.911888 -458.951804  28.402 -1658.888440 -1669.397961 -1678.880877 -1542.348096
70031    gdb_70032                OC12CC1C1CCCC21       3.22391    1.400080    1.200550   1.1535   80.88 -0.2377  0.0817  0.3193  1107.9817  0.184676 -387.069099 -387.061369 -387.060425 -387.100841  32.008 -2025.014214 -2038.828197 -2050.683097 -1882.306744
70032    gdb_70033                OC12CC1C1CCOC21       3.14658    1.510890    1.310440   1.3410   73.47 -0.2298  0.0811  0.3108  1024.7019  0.160775 -422.991496 -422.983859 -422.982915 -423.023468  30.417 -1839.984400 -1852.079008 -1862.747916 -1710.536196
70033    gdb_70034                OC12CC1C1COCC21       3.20006    1.496650    1.332700   0.5093   73.90 -0.2290  0.0770  0.3060  1014.2298  0.160897 -422.990638 -422.983143 -422.982199 -423.022248  30.264 -1839.445997 -1851.629712 -1862.298620 -1709.770635
70034    gdb_70035                OC12CC1C1OCCC21       3.22203    1.477420    1.296250   2.1156   73.46 -0.2356  0.0724  0.3080  1028.9385  0.160616 -422.990933 -422.983209 -422.982264 -423.023128  30.472 -1839.631112 -1851.671127 -1862.339408 -1710.322843
70035    gdb_70036                OC12CC1C1OCOC21       3.46270    1.517090    1.307280   0.5214   66.75 -0.2489  0.0737  0.3226   981.9169  0.136738 -458.919304 -458.912028 -458.911084 -458.950851  28.726 -1658.350037 -1668.893443 -1678.376359 -1541.750080
70036    gdb_70037              CC12CC(=CC1N2)C#C       4.18716    1.075490    0.946910   1.0336   88.61 -0.2199 -0.0293  0.1906  1261.2717  0.147353 -364.776983 -364.768654 -364.767710 -364.809518  32.678 -1830.123096 -1840.895543 -1850.971455 -1707.917601
70037    gdb_70038              CC12CC(=CC1N2)C#N       4.20603    1.076940    0.948810   3.2601   81.91 -0.2483 -0.0540  0.1943  1232.2516  0.137198 -380.882144 -380.874204 -380.873260 -380.914493  30.465 -1747.508399 -1757.635766 -1767.118682 -1631.563561
70038    gdb_70039              CC12CC(=CC1O2)C#C       4.30707    1.077570    0.947190   1.7484   84.20 -0.2305 -0.0333  0.1972  1245.6576  0.134314 -384.658815 -384.650537 -384.649592 -384.691358  32.120 -1768.242551 -1778.158448 -1787.640737 -1652.779640
70039    gdb_70040              CC12CC(=CC1O2)C#N       4.32906    1.079090    0.948840   4.2369   77.38 -0.2652 -0.0582  0.2070  1216.8215  0.124145 -400.763414 -400.755516 -400.754572 -400.795779  29.926 -1685.275193 -1694.540364 -1703.430284 -1576.077960
70040    gdb_70041              CC12CC1C=C(C2)C#C       4.06391    1.072100    0.946630   0.9819   92.35 -0.2147 -0.0162  0.1985  1283.8806  0.158691 -348.733493 -348.725041 -348.724096 -348.766083  33.513 -1951.436901 -1963.021344 -1973.689625 -1822.888545
70041    gdb_70042              CC12CC1C=C(C2)C#N       4.08013    1.073760    0.948850   4.8550   85.50 -0.2463 -0.0403  0.2060  1254.3575  0.148627 -364.839907 -364.831852 -364.830907 -364.872312  31.257 -1869.608472 -1880.552857 -1890.628141 -1747.321401
70042    gdb_70043              CC12CC1N=C(N2)C#N       4.08392    1.161280    1.005890   5.4423   77.32 -0.2441 -0.0463  0.1978  1170.0978  0.125003 -396.940122 -396.932160 -396.931215 -396.972402  30.351 -1635.285944 -1644.510326 -1653.399619 -1525.675182
70043    gdb_70044              CC12CC1N=C(O2)C#C       4.06565    1.199580    1.034820   1.6561   79.22 -0.2409 -0.0321  0.2088  1159.7632  0.123115 -400.716494 -400.708499 -400.707555 -400.748777  30.816 -1655.832471 -1665.036773 -1673.926693 -1546.583782
70044    gdb_70045              CC12CC1N=C(O2)C#N       4.07173    1.202510    1.037040   5.2409   72.99 -0.2683 -0.0588  0.2095  1132.8938  0.112689 -416.816463 -416.808810 -416.807866 -416.848565  28.854 -1569.959747 -1578.489477 -1586.786401 -1466.974852
70045    gdb_70046              OC12CC1C=C(C2)C#C       4.20264    1.072860    0.949810   1.4790   84.97 -0.2182 -0.0197  0.1985  1233.2914  0.134925 -384.655541 -384.647361 -384.646417 -384.687873  32.430 -1766.188086 -1776.165480 -1785.648396 -1650.592771
70046    gdb_70047              OC12CC1C=C(C2)C#N       4.21872    1.074600    0.952100   4.6849   78.24 -0.2499 -0.0441  0.2058  1203.8018  0.124812 -400.761553 -400.753765 -400.752821 -400.793703  30.185 -1684.107399 -1693.441596 -1702.331516 -1574.775251
70047    gdb_70048              CC12CC(C=O)=CC1N2       3.69062    1.115920    0.952160   2.2778   81.96 -0.2419 -0.0642  0.1777  1245.1610  0.147776 -401.956098 -401.947918 -401.946973 -401.988805  31.197 -1805.843518 -1816.708836 -1826.784121 -1683.489930
70048    gdb_70049              CC12CC(C=O)=CC1O2       3.77864    1.119230    0.951480   3.1289   77.04 -0.2529 -0.0678  0.1851  1229.7195  0.134736 -421.837211 -421.829077 -421.828133 -421.869925  30.659 -1743.511794 -1753.517425 -1763.000341 -1627.900163
70049    gdb_70050              CC12CC1C=C(C2)C=O       3.60428    1.109960    0.951800   3.6453   85.55 -0.2417 -0.0523  0.1893  1268.3964  0.159168 -385.913446 -385.905153 -385.904208 -385.946192  32.002 -1927.683175 -1939.366765 -1950.035046 -1798.976687
70050    gdb_70051              CC12CC1N=C(N2)C=O       3.56305    1.221240    1.016870   3.0983   77.28 -0.2282 -0.0647  0.1635  1175.7878  0.135680 -418.020354 -418.012093 -418.011149 -418.053024  31.235 -1697.560565 -1707.485874 -1716.968790 -1581.561133
70051    gdb_70052              CC12CC1N=C(O2)C=O       4.17839    1.146950    1.000580   4.4131   72.56 -0.2569 -0.0758  0.1811  1179.2083  0.123115 -437.890859 -437.882849 -437.881905 -437.923507  29.746 -1628.572225 -1637.766487 -1646.656407 -1519.296553
70052    gdb_70053              CC12CN1C=C(C2)C=O       3.76964    1.122620    0.966880   2.8937   82.09 -0.2362 -0.0534  0.1828  1235.1883  0.147446 -401.953006 -401.944831 -401.943887 -401.985685  31.157 -1803.903260 -1814.771716 -1824.847628 -1681.532102
70053    gdb_70054              OC12CC1C=C(C2)C=O       3.72394    1.109910    0.954920   3.3086   78.20 -0.2464 -0.0558  0.1906  1217.9321  0.135381 -421.835395 -421.827378 -421.826434 -421.867872  30.919 -1742.372237 -1752.451287 -1761.934203 -1626.611887
70054    gdb_70055               CC12CC1C=C1CCC21       2.96670    1.562280    1.261890   0.4948   88.69 -0.2149  0.0201  0.2350  1086.4860  0.184023 -349.929345 -349.921599 -349.920654 -349.960990  32.032 -2073.993174 -2087.797744 -2099.652017 -1931.480860
70055    gdb_70056               CC12CC1C=C1COC21       3.00013    1.637870    1.305190   1.3325   81.15 -0.2286  0.0004  0.2291  1027.5829  0.160243 -385.841941 -385.834415 -385.833471 -385.873496  30.351 -1882.813144 -1894.978034 -1905.646942 -1753.359292
70056    gdb_70057               CC12CC1N=C1OCC21       3.12613    1.621260    1.286560   3.6611   75.71 -0.2339  0.0094  0.2432  1011.7560  0.148830 -401.908681 -401.901379 -401.900435 -401.940038  29.392 -1776.088923 -1787.505195 -1797.581107 -1652.888199
70057    gdb_70058               CC12NC1C=C1CCC21       3.04722    1.585220    1.278210   1.2069   85.19 -0.2204  0.0146  0.2349  1059.4683  0.172766 -365.971031 -365.963452 -365.962507 -366.002557  31.137 -1951.547342 -1964.567527 -1975.828803 -1815.337729
70058    gdb_70059               CC12NC1C=C1COC21       3.05195    1.661910    1.300910   2.2795   77.70 -0.2311 -0.0042  0.2269  1009.2763  0.148739 -401.878931 -401.871542 -401.870598 -401.910398  29.546 -1757.420531 -1768.782209 -1778.858121 -1634.288832
70059    gdb_70060               CC12OC1C=C1CCC21       3.09712    1.605240    1.283280   1.5441   81.12 -0.2328  0.0022  0.2350  1038.7735  0.159913 -385.857465 -385.849917 -385.848973 -385.889041  30.522 -1892.554594 -1904.705678 -1915.374586 -1763.113920
70060    gdb_70061               CC12OC1C=C1COC21       3.09569    1.682800    1.304480   2.2937   73.73 -0.2454 -0.0169  0.2285   990.0361  0.135876 -421.763919 -421.756556 -421.755612 -421.795453  28.919 -1697.520404 -1708.009845 -1717.492761 -1581.168313
70061    gdb_70062               OC12CC1C=C1CCC21       3.03381    1.573370    1.268030   1.1710   81.33 -0.2147  0.0144  0.2291  1038.1859  0.160270 -385.851841 -385.844396 -385.843452 -385.883204  30.905 -1889.025483 -1901.241201 -1911.910109 -1759.451150
70062    gdb_70063               OC12CC1C=C1COC21       3.07547    1.645400    1.313260   0.9826   73.74 -0.2284 -0.0038  0.2246   980.3470  0.136509 -421.763771 -421.756558 -421.755614 -421.795010  29.218 -1697.427533 -1708.011100 -1717.494016 -1580.890326
70063    gdb_70064               OC12CC1N=C1NCC21       3.14369    1.633280    1.295490   1.8636   72.66 -0.2135  0.0135  0.2270   980.2289  0.137729 -417.955737 -417.948615 -417.947671 -417.986844  29.150 -1657.012816 -1667.652858 -1677.135774 -1540.032588
70064    gdb_70065               OC12CC1N=C1OCC21       3.20998    1.627720    1.295020   4.0602   68.42 -0.2345  0.0054  0.2399   963.9215  0.125078 -437.829670 -437.822670 -437.821726 -437.860730  28.267 -1590.175577 -1600.003623 -1608.893543 -1479.903420
70065    gdb_70066              CC12CC(=O)C=CC1N2       2.85442    1.488540    1.128580   2.6432   79.17 -0.2400 -0.0619  0.1781  1099.4291  0.148600 -401.965421 -401.957498 -401.956554 -401.997722  30.952 -1811.693784 -1822.720372 -1832.796284 -1689.085428
70066    gdb_70067              CC12CC(=O)C=CC1O2       2.89791    1.510140    1.136320   3.7430   74.96 -0.2452 -0.0633  0.1819  1080.0513  0.135547 -421.848652 -421.840757 -421.839812 -421.881037  30.386 -1750.691124 -1760.846730 -1770.329018 -1634.873043
70067    gdb_70068              CC12CC1C=CC(=N)O2       2.76825    1.629070    1.195040   4.0133   81.21 -0.2331 -0.0340  0.1990  1067.0142  0.148424 -401.959271 -401.951418 -401.950474 -401.991480  31.041 -1807.834604 -1818.905118 -1828.981030 -1685.168517
70068    gdb_70069              CC12CC1C=CC(=O)C2       2.80178    1.474010    1.128970   3.7702   82.81 -0.2338 -0.0481  0.1857  1120.9196  0.160084 -385.923125 -385.915122 -385.914178 -385.955403  31.697 -1933.756835 -1945.622402 -1956.291310 -1804.756672
70069    gdb_70070              CC12CC1C=CC(=O)N2       2.79058    1.552720    1.155180   4.3708   78.98 -0.2338 -0.0306  0.2033  1085.2761  0.149024 -401.990542 -401.982646 -401.981702 -402.022662  31.278 -1827.457438 -1838.500969 -1848.576881 -1704.735503
70070    gdb_70071              CC12CC1C=CC(=O)O2       2.77952    1.626110    1.192480   4.8417   75.39 -0.2560 -0.0456  0.2104  1048.6185  0.136180 -421.864177 -421.856475 -421.855531 -421.896198  30.115 -1760.433201 -1770.709916 -1780.192832 -1644.386707
70071    gdb_70072              CC12CN1C=CC(=O)C2       2.82237    1.520350    1.152470   3.6261   80.39 -0.2296 -0.0466  0.1830  1086.5605  0.148220 -401.960548 -401.952615 -401.951671 -401.993071  30.887 -1808.635933 -1819.656246 -1829.732158 -1686.166884
70072    gdb_70073              OC12CC1C=CC(=O)C2       2.86475    1.481700    1.135030   2.9898   75.51 -0.2385 -0.0530  0.1854  1071.8306  0.136239 -421.846578 -421.838834 -421.837890 -421.878635  30.623 -1749.389670 -1759.640030 -1769.122946 -1633.365766
70073    gdb_70074               CC12CC1C=CC1CC21       2.50354    1.771960    1.335950   0.4235   87.39 -0.2194  0.0248  0.2443  1053.8042  0.184776 -349.949153 -349.941454 -349.940510 -349.980710  32.216 -2086.422872 -2100.256935 -2112.111835 -1943.855337
70074    gdb_70075               CC12CC1C=CC1NC21       2.55772    1.788190    1.361090   1.4799   84.02 -0.2244  0.0167  0.2411  1026.1523  0.173389 -365.992097 -365.984538 -365.983594 -366.023539  31.363 -1964.766447 -1977.799181 -1989.061085 -1828.504123
70075    gdb_70076               CC12CC1C=CC1OC21       2.60176    1.799580    1.378190   1.8785   79.93 -0.2357  0.0020  0.2377  1003.1945  0.160619 -385.877263 -385.869779 -385.868835 -385.908687  30.629 -1904.978017 -1917.169262 -1927.838170 -1775.441962
70076    gdb_70077               CC12NC1C=CC1CC21       2.56519    1.806310    1.352110   1.5497   83.98 -0.2235  0.0170  0.2405  1026.6652  0.173430 -365.994023 -365.986497 -365.985553 -366.025412  31.337 -1965.975029 -1979.028472 -1990.290376 -1829.679447
70077    gdb_70078               CC12NC1C=CC1NC21       2.60573    1.814660    1.354610   2.6573   80.66 -0.2278  0.0089  0.2367  1008.3141  0.161706 -382.028334 -382.020878 -382.019934 -382.059737  30.616 -1838.901319 -1851.109507 -1861.778415 -1708.991896
70078    gdb_70079               CC12NC1C=CC1OC21       2.65262    1.825860    1.371550   3.2036   76.56 -0.2395 -0.0053  0.2342   985.4994  0.148923 -401.913047 -401.905677 -401.904733 -401.944420  29.866 -1778.828628 -1790.202228 -1800.278140 -1655.637943
70079    gdb_70080               CC12OC1C=CC1CC21       2.62042    1.831800    1.357530   1.8463   80.00 -0.2345  0.0031  0.2376  1005.5564  0.160615 -385.881242 -385.873762 -385.872818 -385.912645  30.699 -1907.474875 -1919.668630 -1930.337538 -1777.925642
70080    gdb_70081               CC12OC1C=CC1NC21       2.66351    1.839780    1.358390   3.1128   76.64 -0.2419 -0.0046  0.2374   987.9988  0.148926 -401.915019 -401.907624 -401.906680 -401.946421  29.940 -1780.066075 -1791.423988 -1801.499900 -1656.893589
70081    gdb_70082               CC12OC1C=CC1OC21       2.71438    1.849760    1.374010   3.2157   72.63 -0.2562 -0.0189  0.2374   965.9236  0.136051 -421.798509 -421.791181 -421.790237 -421.829908  29.222 -1719.225940 -1729.737344 -1739.220260 -1602.789135
70082    gdb_70083               OC12CC1C=CC1CC21       2.55229    1.786620    1.345880   1.2557   79.89 -0.2182  0.0193  0.2375  1006.1147  0.160886 -385.872194 -385.864741 -385.863797 -385.903552  31.172 -1901.797174 -1914.007872 -1924.676780 -1772.219703
70083    gdb_70084               OC12CC1C=CC1NC21       2.60236    1.806210    1.371460   2.1896   76.48 -0.2235  0.0109  0.2343   978.3599  0.149562 -401.914511 -401.907222 -401.906278 -401.945709  30.295 -1779.747301 -1791.171730 -1801.247642 -1656.446802
70084    gdb_70085               OC12CC1C=CC1OC21       2.64142    1.826800    1.390670   0.6203   72.53 -0.2373 -0.0033  0.2339   954.8918  0.136784 -421.799333 -421.792143 -421.791199 -421.830481  29.522 -1719.743008 -1730.341007 -1739.823923 -1603.148698
70085    gdb_70086               CC1(C)C=CC2CC12O       2.14046    1.825290    1.448030   1.2325   82.89 -0.2254  0.0199  0.2453  1042.4630  0.181468 -387.088713 -387.079791 -387.078847 -387.121231  35.961 -2037.322175 -2050.388168 -2062.243068 -1895.101653
70086    gdb_70087               CC1(O)C=CC2CC12O       2.20260    1.863530    1.462980   1.2929   75.90 -0.2237  0.0084  0.2321   995.3692  0.158127 -423.019593 -423.010999 -423.010054 -423.051970  34.416 -1857.615520 -1869.109603 -1879.777883 -1728.421457
70087    gdb_70088               CC12CC1C=CC2(C)C       2.09189    1.806370    1.421220   0.2300   89.89 -0.2229  0.0243  0.2472  1089.8808  0.205514 -351.164066 -351.155026 -351.154082 -351.196615  36.880 -2220.940094 -2235.709773 -2248.750665 -2065.624086
70088    gdb_70089               CC12CC1C=CC2(C)O       2.13789    1.849110    1.440610   1.0985   83.13 -0.2293  0.0137  0.2430  1042.9447  0.181428 -387.092862 -387.083833 -387.082889 -387.125552  36.019 -2039.925710 -2052.924559 -2064.779459 -1897.813119
70089    gdb_70090               CC12NC1C=CC2(C)C       2.10495    1.839860    1.434780   1.5455   86.44 -0.2260  0.0175  0.2435  1066.5859  0.193926 -367.206091 -367.197111 -367.196167 -367.238663  36.181 -2098.706988 -2112.625138 -2125.073034 -1949.782787
70090    gdb_70091               CC12NC1C=CC2(C)O       2.14760    1.883570    1.455150   0.4025   79.57 -0.2300  0.0083  0.2383  1019.7187  0.169950 -403.134470 -403.125535 -403.124591 -403.167139  35.270 -1917.430933 -1929.599588 -1940.861492 -1781.682539
70091    gdb_70092               CC12OC1C=CC2(C)C       2.11747    1.869450    1.441380   1.7798   82.28 -0.2406  0.0045  0.2450  1046.7556  0.180985 -387.092552 -387.083572 -387.082627 -387.125205  35.635 -2039.731182 -2052.760779 -2064.615052 -1897.595374
70092    gdb_70093               CC12OC1C=CC2(C)O       2.15829    1.913320    1.461810   1.7260   75.43 -0.2436 -0.0046  0.2389  1000.3549  0.156980 -423.019425 -423.010491 -423.009547 -423.052176  34.723 -1857.510099 -1868.790828 -1879.459736 -1728.550724
70093    gdb_70094               CC12CC1C=CC21CC1       2.40424    1.839040    1.326660   0.3004   88.19 -0.2122  0.0229  0.2351  1053.8670  0.183379 -349.944629 -349.936609 -349.935665 -349.976482  33.164 -2083.584021 -2097.216654 -2109.071554 -1941.202229
70094    gdb_70095               CC12CC1C=CC21CN1       2.43697    1.861950    1.334680   1.7758   84.23 -0.2210  0.0152  0.2362  1028.5761  0.172111 -365.985886 -365.978000 -365.977056 -366.017670  32.249 -1960.868989 -1973.696528 -1984.958432 -1824.821272
70095    gdb_70096               CC12CC1C=CC21CO1       2.47853    1.878720    1.339440   1.7688   80.77 -0.2348  0.0038  0.2385  1008.9901  0.159318 -385.871510 -385.863653 -385.862709 -385.903379  31.547 -1901.367958 -1913.325142 -1923.994050 -1772.111144
70096    gdb_70097               CC12NC1C=CC21CC1       2.43017    1.870220    1.331360   1.5959   84.64 -0.2197  0.0162  0.2359  1032.4353  0.171950 -365.984283 -365.976385 -365.975441 -366.016073  32.365 -1959.863092 -1972.683101 -1983.945005 -1823.819140
70097    gdb_70098               CC12NC1C=CC21CN1       2.45957    1.891710    1.340160   2.3018   80.71 -0.2274  0.0083  0.2357  1007.5370  0.160610 -382.024866 -382.017082 -382.016138 -382.056615  31.494 -1836.725118 -1848.727483 -1859.396391 -1707.032813
70098    gdb_70099               CC12NC1C=CC21CO1       2.49905    1.908450    1.344650   1.3655   77.17 -0.2367 -0.0028  0.2340   988.1631  0.147819 -401.910419 -401.902674 -401.901729 -401.942231  30.793 -1777.179534 -1788.317819 -1798.393103 -1654.264326
70099    gdb_70100               CC12OC1C=CC21CC1       2.45435    1.897520    1.331240   1.8956   80.52 -0.2323  0.0037  0.2359  1013.9646  0.159174 -385.870655 -385.862813 -385.861869 -385.902447  31.722 -1900.831438 -1912.798034 -1923.466942 -1771.526305
70100    gdb_70101               CC12OC1C=CC21CN1       2.48214    1.919030    1.340210   1.2237   76.62 -0.2413 -0.0047  0.2366   989.3391  0.147786 -401.910480 -401.902746 -401.901802 -401.942243  30.867 -1777.217812 -1788.362999 -1798.438911 -1654.271856
70101    gdb_70102               CC12OC1C=CC21CO1       2.51802    1.933440    1.344470   0.5615   73.06 -0.2479 -0.0159  0.2320   970.7563  0.134975 -421.794530 -421.786821 -421.785877 -421.826405  30.167 -1716.729082 -1727.001404 -1736.484320 -1600.590971
70102    gdb_70103               OC12CC1C=CC21CC1       2.46666    1.866970    1.345280   1.1679   81.30 -0.2163  0.0174  0.2338  1006.4216  0.159880 -385.869661 -385.861971 -385.861027 -385.901221  31.884 -1900.207694 -1912.269672 -1922.938580 -1770.756979
70103    gdb_70104               OC12CC1C=CC21CN1       2.50040    1.890870    1.357470   1.2468   77.28 -0.2255  0.0084  0.2339   980.6164  0.148771 -401.910892 -401.903368 -401.902424 -401.942346  30.870 -1777.476346 -1788.753310 -1798.829222 -1654.336490
70104    gdb_70105               OC12CC1C=CC21CO1       2.58257    1.920330    1.359790   1.6604   73.76 -0.2309 -0.0059  0.2250   957.7509  0.135968 -421.795974 -421.788581 -421.787637 -421.827330  30.104 -1717.635205 -1728.105820 -1737.588736 -1601.171417
70105    gdb_70106                CC12CC1C=CC2C#C       2.38951    1.620680    1.230640   0.7578   85.82 -0.2302  0.0143  0.2445  1090.5128  0.158606 -348.720785 -348.712358 -348.711414 -348.753395  33.354 -1943.462516 -1955.062648 -1965.731556 -1814.926710
70106    gdb_70107                CC12CC1C=CC2C#N       2.38886    1.640220    1.240730   4.1714   80.47 -0.2493 -0.0037  0.2455  1062.9259  0.148461 -364.829733 -364.821696 -364.820752 -364.862132  31.190 -1863.224196 -1874.179875 -1884.255787 -1740.933359
70107    gdb_70108                CC12CN1C=NC2C#C       2.51540    1.642280    1.277200   1.9976   77.80 -0.2494 -0.0057  0.2437  1034.9791  0.135465 -380.818629 -380.810477 -380.809533 -380.851117  31.354 -1707.652164 -1717.646500 -1727.129416 -1591.794550
70108    gdb_70109                CC12CN1C=NC2C#N       2.51780    1.659230    1.287710   3.7825   72.67 -0.2676 -0.0253  0.2423  1008.2808  0.125142 -396.925090 -396.917293 -396.916349 -396.957407  29.289 -1625.853229 -1635.181150 -1644.071070 -1516.265684
70109    gdb_70110                CC12NC1C=CC2C#C       2.42515    1.649600    1.231260   2.0357   82.38 -0.2295  0.0079  0.2374  1070.1807  0.147064 -364.759565 -364.751243 -364.750298 -364.792139  32.607 -1819.193144 -1829.969984 -1840.045268 -1697.012122
70110    gdb_70111                CC12NC1C=CC2C#N       2.42135    1.672580    1.243610   5.2513   77.05 -0.2488 -0.0100  0.2388  1041.9098  0.136895 -380.868319 -380.860386 -380.859442 -380.900677  30.459 -1738.833087 -1748.964847 -1758.447763 -1622.893896
70111    gdb_70112                CC12OC1C=CC2C#C       2.44767    1.683640    1.238170   1.9936   78.28 -0.2480 -0.0055  0.2425  1048.4920  0.134276 -384.644934 -384.636675 -384.635731 -384.677510  31.939 -1759.532098 -1769.459918 -1778.942834 -1644.089895
70112    gdb_70113                CC12OC1C=CC2C#N       2.44637    1.705020    1.247540   5.0710   73.03 -0.2695 -0.0241  0.2455  1021.7212  0.124046 -400.752455 -400.744572 -400.743628 -400.784840  29.819 -1678.398322 -1687.672905 -1696.562825 -1569.213639
70113    gdb_70114                OC12CC1C=CC2C#C       2.45722    1.627090    1.240510   0.8133   78.59 -0.2326  0.0099  0.2426  1045.7013  0.134924 -384.643640 -384.635528 -384.634584 -384.675959  32.191 -1758.720102 -1768.740166 -1778.223082 -1643.116629
70114    gdb_70115                OC12CC1C=CC2C#N       2.45531    1.647140    1.251460   3.0525   73.40 -0.2523 -0.0082  0.2441  1018.0311  0.124743 -400.752197 -400.744479 -400.743534 -400.784300  30.022 -1678.236425 -1687.614547 -1696.503839 -1568.874784
70115    gdb_70116                CC12CC1C=CC2C=O       2.47381    1.501120    1.141800   2.9424   81.18 -0.2401 -0.0246  0.2154  1123.7033  0.158770 -385.899655 -385.891241 -385.890297 -385.933010  32.123 -1919.029199 -1930.636860 -1941.305768 -1790.704863
70116    gdb_70117                CC12CC1C=CN2C=O       2.72832    1.551190    1.137640   3.7889   80.38 -0.2109 -0.0081  0.2028  1091.4575  0.148160 -401.974007 -401.965992 -401.965048 -402.006373  31.075 -1817.081576 -1828.050434 -1838.126346 -1694.514008
70117    gdb_70118                CC12CC1N=CN2C=O       2.74633    1.571710    1.146840   3.7809   75.49 -0.2413 -0.0286  0.2127  1068.0007  0.136662 -418.032349 -418.024463 -418.023519 -418.064684  29.923 -1705.087535 -1715.248161 -1724.731077 -1588.877888
70118    gdb_70119                CC12CN1C=NC2C=O       2.39405    1.757260    1.319430   1.0096   72.23 -0.2452 -0.0354  0.2098  1003.2779  0.135403 -417.999456 -417.991331 -417.990387 -418.032390  30.156 -1684.446882 -1694.457533 -1703.940449 -1568.613113
70119    gdb_70120                CC12NC1C=CC2C=O       2.48966    1.530220    1.156740   3.6968   77.73 -0.2326 -0.0259  0.2067  1098.5733  0.147378 -401.941020 -401.932760 -401.931816 -401.974129  31.320 -1796.381937 -1807.197055 -1817.272967 -1674.280608
70120    gdb_70121                CC12OC1C=CC2C=O       2.51056    1.560670    1.163330   3.1034   73.62 -0.2448 -0.0358  0.2090  1076.3213  0.134452 -421.825692 -421.817469 -421.816525 -421.858838  30.725 -1736.283518 -1746.233300 -1755.716216 -1620.942971
70121    gdb_70122                OC12CC1C=CC2C=O       2.44504    1.728310    1.282870   1.8188   72.99 -0.2386 -0.0303  0.2083  1008.4032  0.134933 -421.823235 -421.815258 -421.814313 -421.855829  30.780 -1734.741728 -1744.845878 -1754.328166 -1619.054796
70122    gdb_70123                CC12CC1C=CC=CC2       2.52375    1.665590    1.215350   0.2987   90.46 -0.2131 -0.0177  0.1953  1104.5919  0.184272 -349.960565 -349.952481 -349.951537 -349.992552  32.966 -2093.584005 -2107.176477 -2119.031377 -1951.286299
70123    gdb_70124                CC12CC=CC=CC1N2       2.84194    1.582500    1.215460   1.4296   87.08 -0.2114 -0.0309  0.1805  1086.4633  0.173133 -366.006141 -365.998163 -365.997219 -366.038099  32.128 -1973.579183 -1986.348992 -1997.610896 -1837.640654
70124    gdb_70125                CC12CC=CC=CC1O2       2.63923    1.671070    1.210560   1.8118   82.49 -0.2298 -0.0306  0.1992  1068.8276  0.159985 -385.889042 -385.881127 -385.880182 -385.921017  31.554 -1912.369446 -1924.290234 -1934.958514 -1783.179148
70125    gdb_70126                OC12CC1C=CC=CC2       2.57834    1.687960    1.226560   1.3685   83.35 -0.2120 -0.0192  0.1929  1057.3497  0.160442 -385.884019 -385.876189 -385.875245 -385.915807  31.888 -1909.217468 -1921.191595 -1931.860503 -1779.909826
70126    gdb_70127                CC12CC1C=CCC2=O       2.31942    1.896610    1.225430   2.8585   80.80 -0.2264 -0.0111  0.2152  1054.1293  0.159887 -385.920880 -385.912792 -385.911848 -385.953195  31.890 -1932.348077 -1944.160306 -1954.829214 -1803.371132
70127    gdb_70128                CC12CC1C=CNC2=O       2.35281    1.969570    1.245280   2.8858   77.97 -0.2093  0.0015  0.2108  1021.2828  0.149466 -401.996079 -401.988219 -401.987275 -402.028077  31.122 -1830.931955 -1841.998076 -1852.073988 -1708.133464
70128    gdb_70129                CC12CC1N=CNC2=O       2.41499    1.987010    1.264150   1.2259   73.92 -0.2388 -0.0137  0.2252   992.1132  0.138008 -418.054629 -418.046966 -418.046022 -418.086506  29.863 -1719.068436 -1729.368996 -1738.851912 -1602.571390
70129    gdb_70130                CC12CC1N=COC2=O       2.42795    2.031290    1.283270   2.4644   69.62 -0.2614 -0.0204  0.2410   968.5829  0.124961 -437.924266 -437.916712 -437.915768 -437.956158  28.968 -1649.535418 -1659.015824 -1667.905744 -1539.785349
70130    gdb_70131                CC12CN1C=NCC2=O       2.37443    1.979380    1.260650   2.2965   73.55 -0.2323 -0.0323  0.2000   998.6392  0.136064 -418.007774 -417.999749 -417.998805 -418.040551  30.239 -1689.666501 -1699.739903 -1709.222819 -1573.734214
70131    gdb_70132                CC12NC1C=CCC2=O       2.36803    1.918180    1.242800   2.6920   77.16 -0.2272 -0.0183  0.2089  1028.7156  0.148284 -401.961154 -401.953168 -401.952223 -401.993410  31.183 -1809.016203 -1820.003258 -1830.078543 -1686.379609
70132    gdb_70133                CC12NC1C=CNC2=O       2.39972    1.992250    1.248140   2.8376   74.66 -0.2153 -0.0080  0.2072  1001.1748  0.138004 -418.035521 -418.027823 -418.026879 -418.067383  30.302 -1707.077994 -1717.356591 -1726.839507 -1590.571535
70133    gdb_70134                CC12OC1C=CCC2=O       2.41298    1.929200    1.244200   2.3196   73.44 -0.2413 -0.0318  0.2095  1011.5120  0.135391 -421.844918 -421.836972 -421.836028 -421.877230  30.532 -1748.348006 -1758.471608 -1767.954524 -1632.484116
70134    gdb_70135                CC12OC1C=CNC2=O       2.44858    2.007450    1.249230   3.2220   71.12 -0.2274 -0.0210  0.2064   983.5013  0.125199 -437.920638 -437.913019 -437.912075 -437.952485  29.594 -1647.258816 -1656.698434 -1665.588354 -1537.480509
70135    gdb_70136                NC12CC1N=COC2=O       2.44061    2.063330    1.291650   1.4574   66.27 -0.2522 -0.0214  0.2308   941.7297  0.114160 -453.969810 -453.962406 -453.961462 -454.001548  28.504 -1529.510517 -1538.195869 -1546.492793 -1426.041185
70136    gdb_70137                OC12CC1C=CCC2=O       2.38885    1.939370    1.249370   2.8076   74.10 -0.2349 -0.0257  0.2092   999.3261  0.136326 -421.847944 -421.840361 -421.839417 -421.879732  30.335 -1750.246848 -1760.598236 -1770.081152 -1634.054144
70137    gdb_70138                OC12CC1C=CNC2=O       2.43032    2.012550    1.266740   3.2827   70.99 -0.2204 -0.0081  0.2123   968.0241  0.125872 -437.921880 -437.914490 -437.913546 -437.953387  29.654 -1648.038182 -1657.621499 -1666.511419 -1538.046522
70138    gdb_70139                OC12CC1N=CNC2=N       2.49927    2.012260    1.280780   3.6451   72.46 -0.2228 -0.0097  0.2131   958.1591  0.126390 -434.075696 -434.068322 -434.067378 -434.107186  29.566 -1583.683996 -1593.276726 -1602.166646 -1473.321479
70139    gdb_70140                OC12CC1N=CNC2=O       2.50266    2.025910    1.284350   2.3868   67.16 -0.2368 -0.0225  0.2143   939.4912  0.114219 -453.978833 -453.971571 -453.970627 -454.010322  28.538 -1535.172531 -1543.946989 -1552.243913 -1431.546949
70140    gdb_70141                OC12CC1N=COC2=O       2.50717    2.078200    1.304070   1.6698   63.00 -0.2509 -0.0294  0.2215   916.1009  0.101004 -473.847125 -473.839868 -473.838924 -473.878834  27.768 -1464.795514 -1472.684557 -1480.388485 -1368.045549
70141    gdb_70142                CC12CC1C=CCC=C2       2.58694    1.548150    1.136660   0.1251   91.35 -0.2294  0.0256  0.2550  1159.7562  0.184055 -349.955095 -349.946769 -349.945825 -349.987842  33.175 -2090.151530 -2103.592146 -2115.447046 -1948.330731
70142    gdb_70143                CC12CC1N=CNC=N2       2.74757    1.704140    1.235840   2.2954   80.54 -0.2130 -0.0089  0.2041  1037.9172  0.150081 -398.130098 -398.122391 -398.121446 -398.161902  30.627 -1754.154974 -1765.316476 -1775.391761 -1630.874556
70143    gdb_70144                CC12NC1C=CCC=C2       2.82094    1.598470    1.225860   1.3989   85.72 -0.2150  0.0149  0.2299  1086.7016  0.172844 -365.995438 -365.987481 -365.986537 -366.027230  32.417 -1966.862955 -1979.645940 -1990.907844 -1830.820258
70144    gdb_70145                CC12OC1C=CCC=C2       2.88546    1.624610    1.239830   1.5053   82.04 -0.2296  0.0029  0.2325  1061.9295  0.159980 -385.883316 -385.875419 -385.874474 -385.915108  31.729 -1908.776329 -1920.708413 -1931.376693 -1779.471197
70145    gdb_70146                OC12CC1C=CCC=C2       2.75585    1.574710    1.193130   1.4577   81.78 -0.2189  0.0126  0.2316  1078.3150  0.160069 -385.875166 -385.867071 -385.866127 -385.907605  32.335 -1903.662131 -1915.469967 -1926.138876 -1774.762997
70146    gdb_70147                 CC12CC1C=CCCC2       2.53658    1.476790    1.126350   0.4118   92.12 -0.2222  0.0275  0.2497  1201.2960  0.207956 -351.162753 -351.154214 -351.153270 -351.195418  34.608 -2220.116174 -2235.200236 -2248.241128 -2064.872958
70147    gdb_70148                 CC12CC1C=CCCO2       2.41543    1.772090    1.288290   1.1452   83.85 -0.2334  0.0181  0.2514  1070.4384  0.183351 -387.082036 -387.073778 -387.072834 -387.114186  33.307 -2033.132298 -2046.614956 -2058.469856 -1890.680852
70148    gdb_70149                 CC12CC1C=CCOC2       2.38367    1.754510    1.273580   1.3758   83.21 -0.2404  0.0034  0.2438  1073.2538  0.183885 -387.076372 -387.068103 -387.067159 -387.108580  33.087 -2029.578087 -2043.053842 -2054.908742 -1887.163036
70149    gdb_70150                 CC12CC1N=COCC2       2.73770    1.533110    1.188080   2.2599   80.81 -0.2270  0.0227  0.2497  1103.4290  0.172553 -403.145073 -403.136935 -403.135991 -403.177469  32.107 -1924.084411 -1936.753190 -1948.015094 -1788.164707
70150    gdb_70151                 CC12CC1N=COCO2       2.77774    1.691810    1.240230   1.8379   73.28 -0.2311  0.0172  0.2483  1028.9403  0.148496 -439.072404 -439.064563 -439.063619 -439.104502  30.504 -1742.150727 -1753.228143 -1763.304055 -1619.158963
70151    gdb_70152                 CC12CCCC=CC1N2       2.59728    1.489870    1.126980   1.9055   88.31 -0.2198  0.0111  0.2308  1178.2265  0.196651 -367.206592 -367.198136 -367.197192 -367.239303  33.810 -2099.021370 -2113.268334 -2125.716230 -1950.184393
70152    gdb_70153                 CC12CCCC=CC1O2       2.69735    1.577520    1.223490   1.5537   83.52 -0.2305  0.0046  0.2351  1108.2544  0.183744 -387.088608 -387.080245 -387.079301 -387.121010  33.222 -2037.256287 -2050.673057 -2062.527957 -1894.962973
70153    gdb_70154                 CC12COCC=CC1N2       2.43216    1.753500    1.267540   1.2352   79.39 -0.2430 -0.0086  0.2345  1054.7159  0.172564 -403.118082 -403.109909 -403.108965 -403.150319  32.245 -1907.147316 -1919.794132 -1931.056036 -1771.127837
70154    gdb_70155                 CC12COCC=CC1O2       2.47874    1.748910    1.262760   1.5723   75.41 -0.2460 -0.0107  0.2353  1041.5692  0.159588 -423.001531 -422.993388 -422.992444 -423.033821  31.702 -1846.281453 -1858.058542 -1868.727450 -1717.032796
70155    gdb_70156                 OC12CC1C=CCCC2       2.36664    1.717380    1.256950   1.3046   83.46 -0.2310  0.0186  0.2496  1081.1634  0.184113 -387.086732 -387.078528 -387.077584 -387.118812  33.531 -2036.079080 -2049.595624 -2061.450524 -1893.583709
70156    gdb_70157                 OC12CC1C=CCOC2       2.70254    1.558740    1.197400   0.3708   77.99 -0.2289  0.0163  0.2452  1076.8318  0.160120 -423.006444 -422.998429 -422.997485 -423.038648  31.921 -1849.364404 -1861.221814 -1871.890722 -1720.061782
70157    gdb_70158                 OC12CC1N=COCC2       2.67495    1.641160    1.201620   2.8225   73.16 -0.2260  0.0251  0.2511  1042.0686  0.148762 -439.068659 -439.060802 -439.059858 -439.100826  30.917 -1739.800705 -1750.868082 -1760.943994 -1616.852240
70158    gdb_70159              CC12CC1CC(=O)C2=O       2.56618    1.686960    1.170440   4.8295   73.17 -0.2300 -0.0805  0.1495  1055.7208  0.135225 -421.860549 -421.852354 -421.851410 -421.893298  30.956 -1758.156599 -1768.123952 -1777.606868 -1642.566931
70159    gdb_70160              CC12CC1NC(=N)C2=O       2.65548    1.707610    1.189330   5.5751   75.57 -0.2388 -0.0531  0.1857  1044.4342  0.136641 -418.025741 -418.017639 -418.016695 -418.058192  31.111 -1700.940956 -1710.966039 -1720.448955 -1584.804100
70160    gdb_70161              CC12CC1NC(=O)C2=O       2.67268    1.695120    1.185010   5.8228   70.10 -0.2358 -0.0641  0.1718  1028.6617  0.124541 -437.927726 -437.919744 -437.918800 -437.960136  30.217 -1651.706599 -1660.918432 -1669.808352 -1542.281580
70161    gdb_70162              CC12CC1OC(=N)C2=O       2.67562    1.728730    1.198130   4.6514   71.63 -0.2533 -0.0664  0.1869  1024.2197  0.123962 -437.902263 -437.894337 -437.893393 -437.934675  29.957 -1635.728338 -1644.975310 -1653.865230 -1526.304573
70162    gdb_70163              CC12CC1OC(=O)C2=O       2.68998    1.722600    1.196570   5.3603   66.12 -0.2548 -0.0815  0.1733  1007.4652  0.111810 -457.800537 -457.792738 -457.791793 -457.832882  29.070 -1584.165296 -1592.603409 -1600.899706 -1481.437052
70163    gdb_70164              CC12CN1CC(=O)C2=O       2.60525    1.722850    1.190440   3.6029   70.24 -0.2313 -0.0927  0.1386  1026.2747  0.123234 -437.893073 -437.885004 -437.884060 -437.925734  30.151 -1629.961530 -1639.118769 -1648.008689 -1520.694015
70164    gdb_70165              CC12NC1CC(=O)C2=O       2.62151    1.702730    1.174360   5.5044   69.44 -0.2312 -0.0822  0.1490  1035.1206  0.123612 -437.900021 -437.891937 -437.890993 -437.932698  30.270 -1634.321463 -1643.469289 -1652.359209 -1525.063988
70165    gdb_70166              CC12OC1CC(=O)C2=O       2.66822    1.714070    1.175990   4.5511   65.94 -0.2404 -0.0921  0.1482  1017.4454  0.110834 -457.783443 -457.775417 -457.774473 -457.816181  29.535 -1573.438657 -1581.734326 -1590.031250 -1470.957025
70166    gdb_70167              OC12CC1CC(=O)C2=O       2.59661    1.735120    1.183820   3.4282   66.91 -0.2429 -0.0916  0.1513  1002.5529  0.111383 -457.782211 -457.774337 -457.773393 -457.814665  29.750 -1572.665566 -1581.056616 -1589.353540 -1470.005721
70167    gdb_70168              OC12CC1NC(=N)C2=O       2.69143    1.760510    1.200350   4.4742   68.89 -0.2477 -0.0663  0.1814   991.7589  0.112898 -453.946853 -453.939129 -453.938185 -453.978911  29.824 -1515.104793 -1523.589342 -1531.886266 -1411.836264
70168    gdb_70169              OC12CC1NC(=O)C2=O       2.71184    1.744450    1.194860   4.3683   63.38 -0.2489 -0.0774  0.1714   976.6593  0.100708 -473.847813 -473.840161 -473.839217 -473.879921  28.998 -1465.227240 -1472.868417 -1480.572345 -1368.727651
70169    gdb_70170              OC12CC1OC(=N)C2=O       2.71618    1.781320    1.207570   3.1969   64.99 -0.2627 -0.0795  0.1832   972.1253  0.100099 -473.822027 -473.814434 -473.813490 -473.854106  28.762 -1449.046293 -1456.724493 -1464.428421 -1352.528506
70170    gdb_70171              OC12CC1OC(=O)C2=O       2.73311    1.772110    1.204750   3.7740   59.57 -0.2663 -0.0945  0.1718   956.0603  0.087826 -493.719226 -493.711688 -493.710744 -493.751394  27.957 -1396.808679 -1403.632839 -1410.743771 -1307.084304
70171    gdb_70172              CC12CC1CC(=O)C=C2       3.45646    1.295380    1.086930   3.8305   83.05 -0.2337 -0.0485  0.1852  1151.6328  0.159973 -385.922789 -385.914705 -385.913761 -385.955242  31.788 -1933.545992 -1945.360731 -1956.029639 -1804.655643
70172    gdb_70173              CC12CC1NC(=O)C=C2       3.56962    1.317050    1.104280   4.3537   79.08 -0.2339 -0.0310  0.2029  1122.5331  0.149115 -401.988543 -401.980614 -401.979670 -402.020711  31.269 -1826.203047 -1837.225870 -1847.301782 -1703.511232
70173    gdb_70174              CC12CC1OC(=N)C=C2       3.61427    1.344990    1.128070   4.2651   81.54 -0.2340 -0.0352  0.1988  1113.2843  0.148563 -401.955778 -401.947884 -401.946940 -401.988049  31.007 -1805.642715 -1816.687501 -1826.763413 -1683.015534
70174    gdb_70175              CC12CC1OC(=O)C=C2       3.62774    1.342180    1.126820   5.0335   75.49 -0.2568 -0.0467  0.2101  1093.5019  0.136312 -421.860556 -421.852815 -421.851871 -421.892649  30.079 -1758.160991 -1768.413233 -1777.896149 -1642.159678
70175    gdb_70176              CC12CN1CC(=O)C=C2       3.52347    1.339000    1.119360   3.3554   79.88 -0.2204 -0.0573  0.1631  1111.1849  0.147947 -401.956700 -401.948717 -401.947773 -401.989073  31.063 -1806.221278 -1817.210216 -1827.286128 -1683.658103
70176    gdb_70177              CC12NC1CC(=O)C=C2       3.54958    1.315430    1.090160   4.7260   79.20 -0.2364 -0.0513  0.1850  1128.6771  0.148443 -401.963963 -401.956023 -401.955079 -401.996356  30.997 -1810.778876 -1821.794796 -1831.870708 -1688.228251
70177    gdb_70178              CC12OC1CC(=O)C=C2       3.63860    1.323070    1.090790   3.8244   75.23 -0.2449 -0.0630  0.1819  1110.6990  0.135557 -421.848787 -421.840895 -421.839951 -421.881192  30.360 -1750.775838 -1760.933326 -1770.416242 -1634.970307
70178    gdb_70179              OC12CC1CC(=O)C=C2       3.51637    1.309870    1.096730   3.5289   75.47 -0.2379 -0.0529  0.1850  1096.9248  0.136083 -421.844798 -421.837005 -421.836060 -421.876936  30.717 -1748.272704 -1758.492316 -1767.974605 -1632.299629
70179    gdb_70180              OC12CC1NC(=O)C=C2       3.65180    1.328780    1.111360   4.3382   71.81 -0.2373 -0.0351  0.2022  1070.4472  0.125160 -437.910603 -437.902925 -437.901981 -437.942539  30.232 -1640.961763 -1650.364358 -1659.254278 -1531.239304
70180    gdb_70181              OC12CC1OC(=N)C=C2       3.69813    1.359160    1.136180   4.6168   74.02 -0.2362 -0.0395  0.1967  1060.1874  0.124661 -437.876969 -437.869363 -437.868419 -437.908939  29.928 -1619.856125 -1629.303901 -1638.193821 -1510.155002
70181    gdb_70182              OC12CC1OC(=O)C=C2       3.71006    1.356410    1.134730   5.1952   68.16 -0.2592 -0.0513  0.2080  1040.7272  0.112415 -457.781660 -457.774215 -457.773270 -457.813453  28.985 -1572.319808 -1580.980060 -1589.276357 -1469.245180
70182    gdb_70183               CC12CC1CC(=N)OC2       3.44420    1.314590    1.129670   3.3697   80.42 -0.2510  0.0313  0.2823  1144.2003  0.172424 -403.163263 -403.155015 -403.154070 -403.195799  32.432 -1935.498800 -1948.098553 -1959.359829 -1799.666947
70183    gdb_70184               CC12CC1CC(=O)CC2       3.27155    1.243800    1.061280   2.8930   81.97 -0.2350 -0.0119  0.2231  1204.1091  0.183110 -387.121474 -387.112933 -387.111989 -387.155072  33.560 -2057.879997 -2071.185071 -2083.039971 -1916.337185
70184    gdb_70185               CC12CC1CC(=O)CN2       3.34087    1.295590    1.102280   2.9992   78.69 -0.2141 -0.0140  0.2001  1155.8516  0.171657 -403.157407 -403.149053 -403.148109 -403.190203  33.018 -1931.824107 -1944.357344 -1955.619248 -1796.155406
70185    gdb_70186               CC12CC1CC(=O)CO2       3.37532    1.327900    1.127580   2.4920   74.97 -0.2288 -0.0211  0.2077  1123.9010  0.158690 -423.035973 -423.027691 -423.026747 -423.068731  32.267 -1867.894118 -1879.583983 -1890.252891 -1738.939136
70186    gdb_70187               CC12CC1CC(=O)NC2       3.04643    1.324450    1.115510   3.8216   78.63 -0.2303  0.0359  0.2662  1154.5686  0.172788 -403.187458 -403.179142 -403.178198 -403.220130  32.758 -1950.681380 -1963.238463 -1974.500367 -1814.934868
70187    gdb_70188               CC12CC1CC(=O)OC2       3.47436    1.307400    1.122620   4.5043   75.27 -0.2606  0.0150  0.2757  1127.9184  0.160107 -423.064995 -423.056856 -423.055912 -423.097505  31.578 -1886.105684 -1897.885283 -1908.554191 -1756.995080
70188    gdb_70189               CC12CC1NC(=O)CC2       3.37668    1.263270    1.083770   3.8333   79.55 -0.2285  0.0311  0.2596  1172.7389  0.172562 -403.190748 -403.182427 -403.181483 -403.223332  32.960 -1952.745885 -1965.299830 -1976.561734 -1816.944152
70189    gdb_70190               CC12CC1NC(=O)CN2       3.43789    1.301990    1.107860   3.9645   76.40 -0.2186  0.0285  0.2471  1136.6785  0.160941 -419.225395 -419.217172 -419.216228 -419.257852  32.491 -1825.883018 -1837.609278 -1848.278186 -1696.378965
70190    gdb_70191               CC12CC1NC(=O)CO2       3.47958    1.332410    1.128850   3.6981   72.65 -0.2308  0.0222  0.2530  1106.6997  0.148117 -439.103160 -439.095053 -439.094108 -439.135557  31.641 -1761.450393 -1772.360892 -1782.436177 -1638.646255
70191    gdb_70192               CC12CC1NC(=O)NC2       3.54831    1.299430    1.108800   4.0002   75.88 -0.2292  0.0593  0.2885  1133.2524  0.161825 -419.250966 -419.242806 -419.241862 -419.283303  32.145 -1841.929050 -1853.694844 -1864.363752 -1712.349697
70192    gdb_70193               CC12CC1NC(=O)OC2       3.63138    1.317130    1.131660   5.0256   72.25 -0.2413  0.0465  0.2878  1104.4503  0.149024 -439.124145 -439.116134 -439.115190 -439.156481  31.036 -1774.618670 -1785.589410 -1795.665322 -1651.776253
70193    gdb_70194               CC12CC1OC(=N)CC2       3.30052    1.301430    1.121390   3.2440   80.81 -0.2400  0.0271  0.2670  1158.1485  0.172306 -403.160753 -403.152552 -403.151608 -403.193286  32.532 -1933.923752 -1946.552998 -1957.814902 -1798.090016
70194    gdb_70195               CC12CC1OC(=N)CN2       3.37464    1.337420    1.144330   3.4117   77.56 -0.2227  0.0243  0.2469  1123.6510  0.160564 -419.195214 -419.187077 -419.186132 -419.227663  32.120 -1806.944168 -1818.724395 -1829.392675 -1677.435096
70195    gdb_70196               CC12CC1OC(=N)CO2       3.41679    1.366310    1.163270   2.9606   73.93 -0.2393  0.0182  0.2575  1095.6109  0.147723 -439.072722 -439.064690 -439.063746 -439.105138  31.314 -1742.350275 -1753.307837 -1763.383749 -1619.558058
70196    gdb_70197               CC12CC1OC(=N)OC2       3.66294    1.338250    1.156670   4.6431   73.81 -0.2405  0.0458  0.2863  1097.2275  0.148192 -439.086858 -439.078829 -439.077885 -439.119410  30.991 -1751.220742 -1762.180186 -1772.256098 -1628.513867
70197    gdb_70198               CC12CC1OC(=O)CC2       3.37474    1.293080    1.111940   4.4572   75.47 -0.2554  0.0119  0.2673  1141.1243  0.159962 -423.062086 -423.054000 -423.053056 -423.094512  31.696 -1884.280260 -1896.093117 -1906.762025 -1755.116945
70198    gdb_70199               CC12CC1OC(=O)CN2       3.44422    1.330430    1.134620   4.6630   72.30 -0.2280  0.0090  0.2370  1106.6078  0.148168 -439.096380 -439.088334 -439.087389 -439.128785  31.303 -1757.195882 -1768.144659 -1778.219944 -1634.396764
70199    gdb_70200               CC12CC1OC(=O)CO2       3.49287    1.359360    1.153350   3.8333   68.66 -0.2425  0.0024  0.2450  1078.3534  0.135370 -458.973426 -458.965501 -458.964557 -459.005761  30.462 -1692.312079 -1702.448232 -1711.931148 -1576.206599
70200    gdb_70201               CC12CC1OC(=O)NC2       3.58935    1.318850    1.126950   5.0503   72.17 -0.2534  0.0484  0.3019  1108.2082  0.149118 -439.123164 -439.115174 -439.114229 -439.155505  30.934 -1774.003084 -1784.987001 -1795.062286 -1651.163804
70201    gdb_70202               CC12CC1OC(=O)OC2       3.68479    1.336140    1.152360   5.5344   68.59 -0.2716  0.0332  0.3048  1078.9608  0.136178 -458.994524 -458.986671 -458.985727 -459.026861  29.905 -1705.551264 -1715.732598 -1725.215514 -1589.447039
70202    gdb_70203               CC12CCC(=O)CC1N2       3.21878    1.261930    1.075170   1.5567   78.57 -0.2352 -0.0193  0.2159  1179.1823  0.171822 -403.165624 -403.157225 -403.156281 -403.198910  32.706 -1936.980348 -1949.485348 -1960.747252 -1801.619127
70203    gdb_70204               CC12CCC(=O)CC1O2       3.32745    1.278110    1.084850   2.5935   74.96 -0.2391 -0.0147  0.2244  1155.1687  0.159032 -423.055282 -423.046967 -423.046023 -423.088321  32.040 -1880.010689 -1891.679846 -1902.348754 -1751.232037
70204    gdb_70205               CC12CN1CC(=N)OC2       3.52383    1.356070    1.161360   3.0467   77.22 -0.2369  0.0234  0.2602  1104.7577  0.160529 -419.198517 -419.190397 -419.189453 -419.230911  31.670 -1809.016831 -1820.807725 -1831.476633 -1679.473245
70205    gdb_70206               CC12CN1CC(=O)CC2       3.33962    1.287090    1.094310   2.7361   78.69 -0.2176 -0.0186  0.1990  1161.3910  0.171141 -403.156278 -403.147864 -403.146919 -403.189381  32.852 -1931.115649 -1943.611236 -1954.872513 -1795.639594
70206    gdb_70207               CC12CN1CC(=O)NC2       3.07071    1.379440    1.158260   4.2787   75.73 -0.2335  0.0266  0.2601  1110.6095  0.160734 -419.221649 -419.213471 -419.212526 -419.254151  31.979 -1823.532369 -1835.286867 -1845.955148 -1694.056554
70207    gdb_70208               CC12CN1CC(=O)OC2       3.55553    1.346610    1.152800   3.7481   71.98 -0.2368  0.0063  0.2431  1089.5659  0.148199 -439.099684 -439.091667 -439.090723 -439.132068  30.828 -1759.269172 -1770.236147 -1780.312059 -1636.456876
70208    gdb_70209               CC12CNC(=O)CC1N2       3.52680    1.285240    1.086010   3.2920   75.64 -0.2435  0.0248  0.2683  1144.3080  0.161484 -419.237017 -419.228790 -419.227846 -419.269669  31.857 -1833.175927 -1844.899678 -1855.568586 -1703.794239
70209    gdb_70210               CC12CNC(=O)CC1O2       3.58196    1.303470    1.085760   4.4022   72.20 -0.2416  0.0335  0.2752  1128.1697  0.148418 -439.121852 -439.113612 -439.112668 -439.154710  31.326 -1773.179792 -1784.006832 -1794.082744 -1650.664935
70210    gdb_70211               CC12COC(=N)CC1N2       3.54424    1.322520    1.127060   2.8473   76.84 -0.2519  0.0213  0.2732  1124.5736  0.160911 -419.207211 -419.199012 -419.198067 -419.239890  31.667 -1814.472394 -1826.213715 -1836.881995 -1685.107649
70211    gdb_70212               CC12COC(=N)CC1O2       3.21878    1.351630    1.129600   2.3939   72.70 -0.2585  0.0241  0.2826  1112.1279  0.148051 -439.087659 -439.079637 -439.078693 -439.120157  31.008 -1751.723376 -1762.687214 -1772.763126 -1628.982616
70212    gdb_70213               CC12COC(=O)CC1N2       3.57423    1.314330    1.118660   3.6941   71.78 -0.2578  0.0044  0.2622  1109.1020  0.148605 -439.108551 -439.100479 -439.099534 -439.141139  30.812 -1764.833294 -1775.765756 -1785.841041 -1642.149010
70213    gdb_70214               CC12COC(=O)CC1O2       3.27014    1.340050    1.119990   3.1437   67.63 -0.2634  0.0079  0.2713  1096.8349  0.135690 -458.988687 -458.980758 -458.979814 -459.021229  30.174 -1701.888494 -1712.022137 -1721.505053 -1585.912908
70214    gdb_70215               OC12CC1CC(=N)OC2       3.48244    1.328260    1.139010   3.0030   73.01 -0.2522  0.0278  0.2800  1090.7130  0.148644 -439.085732 -439.077784 -439.076839 -439.117997  31.326 -1750.514167 -1761.524440 -1771.599724 -1627.627197
70215    gdb_70216               OC12CC1CC(=O)CC2       3.10084    1.326850    1.102570   2.5441   74.72 -0.2373 -0.0135  0.2238  1128.0763  0.159621 -423.043371 -423.035105 -423.034161 -423.076498  32.268 -1872.536429 -1884.236335 -1894.905243 -1743.812998
70216    gdb_70217               OC12CC1CC(=O)NC2       3.15920    1.327820    1.114380   2.3877   71.32 -0.2356  0.0288  0.2644  1107.5407  0.149047 -439.110782 -439.102792 -439.101848 -439.143162  31.546 -1766.233267 -1777.217185 -1787.293097 -1643.418461
70217    gdb_70218               OC12CC1CC(=O)OC2       3.51505    1.320330    1.131460   3.8132   67.97 -0.2643  0.0112  0.2754  1074.7431  0.136379 -458.987253 -458.979429 -458.978485 -459.019459  30.447 -1700.988646 -1711.188178 -1720.671094 -1584.802217
70218    gdb_70219               OC12CC1NC(=O)CC2       3.43153    1.275890    1.091410   3.7840   72.30 -0.2331  0.0258  0.2589  1119.4382  0.148820 -439.114267 -439.106235 -439.105291 -439.146579  31.835 -1768.420136 -1779.377698 -1789.453610 -1645.562659
70219    gdb_70220               OC12CC1NC(=O)NC2       3.60841    1.311690    1.116320   3.9760   68.69 -0.2328  0.0540  0.2868  1080.4797  0.138129 -455.173629 -455.165786 -455.164842 -455.205644  31.013 -1657.066154 -1667.253135 -1676.736051 -1540.399681
70220    gdb_70221               OC12CC1NC(=O)OC2       3.68672    1.329770    1.139340   4.6026   65.08 -0.2448  0.0413  0.2861  1052.0984  0.125353 -475.045920 -475.038247 -475.037303 -475.077906  29.871 -1589.198545 -1598.603650 -1607.493570 -1479.251439
70221    gdb_70222               OC12CC1OC(=N)CC2       3.28659    1.368890    1.122070   3.5718   73.36 -0.2489  0.0304  0.2792  1097.8363  0.148306 -439.083940 -439.075985 -439.075040 -439.116357  31.394 -1749.389670 -1760.395551 -1770.470835 -1626.598082
70222    gdb_70223               OC12CC1OC(=N)OC2       3.72195    1.351930    1.165630   4.7707   66.50 -0.2436  0.0397  0.2833  1044.3551  0.124487 -475.007880 -475.000192 -474.999248 -475.040069  29.833 -1565.328103 -1574.723795 -1583.613715 -1455.508381
70223    gdb_70224               OC12CC1OC(=O)CC2       3.42986    1.306740    1.120390   4.8558   68.20 -0.2602  0.0067  0.2669  1088.0455  0.136163 -458.984810 -458.977010 -458.976065 -459.016968  30.590 -1699.455642 -1709.670233 -1719.152522 -1583.239092
70224    gdb_70225               OC12CC1OC(=O)NC2       3.65092    1.331950    1.134750   5.2855   64.94 -0.2568  0.0430  0.2998  1055.5670  0.125355 -475.044965 -475.037283 -475.036339 -475.076995  29.819 -1588.599274 -1597.998732 -1606.888652 -1478.679778
70225    gdb_70226               OC12CC1OC(=O)OC2       3.74326    1.349820    1.160980   5.4039   61.37 -0.2724  0.0277  0.3001  1026.3619  0.112452 -494.915322 -494.907803 -494.906859 -494.947311  28.752 -1519.518064 -1528.131252 -1536.428176 -1416.310403
70226    gdb_70227              CC12CC1CC(=C2)C#C       3.92445    1.080780    0.949690   0.9270   92.65 -0.2154 -0.0163  0.1991  1284.8285  0.158705 -348.733475 -348.724988 -348.724044 -348.766096  33.565 -1951.425606 -1962.988087 -1973.656995 -1822.896702
70227    gdb_70228              CC12CC1CC(=C2)C#N       3.89727    1.087090    0.952950   4.8205   85.75 -0.2465 -0.0404  0.2061  1254.3352  0.148628 -364.839830 -364.831734 -364.830790 -364.872277  31.315 -1869.560154 -1880.478811 -1890.554723 -1747.299438
70228    gdb_70229              CC12CC1NC(=N2)C#N       4.08136    1.163100    1.006200   5.0834   77.47 -0.2438 -0.0463  0.1975  1170.7651  0.124818 -396.940117 -396.932104 -396.931160 -396.972431  30.528 -1635.282806 -1644.475186 -1653.365106 -1525.693380
70229    gdb_70230              CC12CC1OC(=N2)C#C       4.21856    1.171620    1.022200   1.1945   79.41 -0.2420 -0.0329  0.2091  1171.4721  0.123071 -400.714943 -400.706933 -400.705989 -400.747240  30.859 -1654.859205 -1664.054094 -1672.944014 -1545.619300
70230    gdb_70231              CC12CC1OC(=N2)C#N       4.20071    1.176640    1.024760   5.0210   73.12 -0.2691 -0.0596  0.2094  1144.0874  0.112650 -416.814728 -416.807059 -416.806115 -416.846849  28.893 -1568.871019 -1577.390709 -1585.687633 -1465.898047
70231    gdb_70232              CC12CN1CC(=C2)C#C       4.09712    1.096720    0.967690   1.0678   89.06 -0.2166 -0.0256  0.1910  1248.9863  0.146891 -364.770830 -364.762477 -364.761533 -364.803385  32.674 -1826.262033 -1837.019420 -1847.095332 -1704.069088
70232    gdb_70233              CC12CN1CC(=C2)C#N       4.06647    1.102310    0.970960   3.9036   82.30 -0.2413 -0.0505  0.1907  1219.2010  0.136759 -380.875806 -380.867839 -380.866894 -380.908185  30.461 -1743.531246 -1753.641671 -1763.123960 -1627.605234
70233    gdb_70234              CC12NC1CC(=C2)C#C       4.07118    1.084740    0.948140   1.9954   88.71 -0.2218 -0.0210  0.2009  1265.0808  0.147175 -364.773457 -364.765110 -364.764166 -364.805991  32.787 -1827.910499 -1838.671651 -1848.747563 -1705.704376
70234    gdb_70235              CC12NC1CC(=C2)C#N       4.04260    1.090950    0.951410   5.5547   81.76 -0.2504 -0.0454  0.2050  1234.7468  0.137046 -380.879191 -380.871229 -380.870285 -380.911547  30.572 -1745.655364 -1755.768927 -1765.251843 -1629.714919
70235    gdb_70236              CC12OC1CC(=C2)C#C       4.18024    1.087480    0.948020   1.7212   84.54 -0.2303 -0.0319  0.1984  1246.4849  0.134277 -384.659140 -384.650846 -384.649902 -384.691693  32.151 -1768.446491 -1778.352348 -1787.835264 -1652.989855
70236    gdb_70237              CC12OC1CC(=C2)C#N       4.15260    1.093240    0.951070   4.2561   77.69 -0.2648 -0.0568  0.2080  1216.5982  0.124111 -400.763798 -400.755883 -400.754939 -400.796176  29.954 -1685.516157 -1694.770660 -1703.660580 -1576.327081
70237    gdb_70238              OC12CC1CC(=C2)C#C       4.06732    1.081060    0.952620   1.3943   84.78 -0.2198 -0.0204  0.1994  1234.0816  0.134881 -384.654852 -384.646623 -384.645679 -384.687238  32.491 -1765.755733 -1775.702378 -1785.185294 -1650.194303
70238    gdb_70239              OC12CC1CC(=C2)C#N       4.03843    1.087490    0.955850   4.6561   78.08 -0.2509 -0.0449  0.2060  1203.7474  0.124770 -400.760626 -400.752798 -400.751854 -400.792816  30.242 -1683.525698 -1692.834794 -1701.724714 -1574.218651
70239    gdb_70240              CC1(C)CC2(O)CC2O1       2.86600    1.354540    1.216660   1.9306   77.96 -0.2316  0.0772  0.3089  1140.3976  0.180678 -424.220808 -424.211722 -424.210778 -424.253918  36.115 -1983.537124 -1996.499577 -2008.354477 -1841.432063
70240    gdb_70241              CC1(C)CC2CC2(O)C1       2.75299    1.301270    1.171600   1.5062   84.36 -0.2368  0.0648  0.3016  1200.0570  0.205164 -388.295101 -388.285886 -388.284942 -388.328234  37.275 -2166.489883 -2181.149120 -2194.190013 -2011.284317
70241    gdb_70242              CC1(O)CC2CC2(O)C1       2.86742    1.269490    1.167410   1.7415   77.51 -0.2372  0.0728  0.3100  1164.2399  0.181757 -424.224404 -424.215482 -424.214538 -424.257124  36.122 -1985.793646 -1998.859011 -2010.713911 -1843.443857
70242    gdb_70243              CC12CC(C)(C)CC1O2       2.89111    1.276910    1.189250   1.7547   84.84 -0.2507  0.0846  0.3353  1210.2674  0.204836 -388.307595 -388.298335 -388.297391 -388.340607  36.953 -2174.329980 -2188.960980 -2202.001872 -2019.048486
70243    gdb_70244              CC12CC(C)(O)CC1N2       2.95030    1.294360    1.200220   2.7507   81.52 -0.2274  0.0619  0.2893  1176.3156  0.194304 -404.352964 -404.343959 -404.343015 -404.385661  36.267 -2054.195265 -2068.097099 -2080.544995 -1905.093479
70244    gdb_70245              CC12CC(C)(O)CC1O2       3.05702    1.307220    1.217930   2.7942   77.76 -0.2516  0.0840  0.3355  1149.0421  0.181655 -424.241686 -424.232937 -424.231993 -424.274186  35.274 -1996.638257 -2009.812181 -2021.667081 -1854.150416
70245    gdb_70246              CC12CC1CC(C)(C)C2       2.74420    1.255890    1.152880   0.1621   91.98 -0.2528  0.0821  0.3349  1266.0598  0.229132 -352.372266 -352.362774 -352.361830 -352.405510  38.392 -2351.244848 -2367.507998 -2381.734882 -2182.993997
70246    gdb_70247              CC12CC1CC(C)(C)O2       2.66719    1.411120    1.246190   1.2440   85.08 -0.2264  0.0790  0.3054  1170.8197  0.204346 -388.301625 -388.292236 -388.291291 -388.335041  37.289 -2170.583751 -2185.133803 -2198.174067 -2015.555770
70247    gdb_70248              CC12CC1CC(C)(O)C2       2.87178    1.284150    1.184390   1.3817   85.23 -0.2514  0.0689  0.3203  1204.8251  0.205430 -388.305515 -388.296332 -388.295388 -388.338343  37.236 -2173.024761 -2187.704079 -2200.744972 -2017.627805
70248    gdb_70249              CC12CC1OC(C)(C)C2       2.80054    1.345510    1.204370   1.4318   85.01 -0.2286  0.0807  0.3093  1191.7916  0.204343 -388.298380 -388.288972 -388.288028 -388.331808  37.256 -2168.547485 -2183.085613 -2196.126505 -2013.527034
70249    gdb_70250              CC12CC1OC(C)(C)O2       2.79128    1.467490    1.291270   1.0412   78.11 -0.2345  0.0861  0.3206  1111.3565  0.179677 -424.228377 -424.219099 -424.218155 -424.261675  36.128 -1988.286739 -2001.128711 -2012.983611 -1846.299650
70250    gdb_70251              CC12CN1CC(C)(C)C2       2.80135    1.284400    1.174470   1.4675   88.33 -0.2207  0.0790  0.2997  1231.8971  0.217308 -368.410817 -368.401414 -368.400469 -368.444073  37.596 -2226.831776 -2242.261594 -2255.894855 -2064.965829
70251    gdb_70252              CC12CN1CC(C)(O)C2       2.93657    1.309380    1.205310   1.5148   81.62 -0.2178  0.0649  0.2827  1172.2668  0.193689 -404.343706 -404.334638 -404.333694 -404.376474  36.417 -2048.385786 -2062.248088 -2074.695984 -1899.328553
70252    gdb_70253               CC12CC(CC1N2)C#N       3.71623    1.087380    0.951910   2.6560   79.70 -0.2572  0.0276  0.2848  1258.2115  0.161146 -382.084915 -382.076645 -382.075701 -382.117642  31.878 -1874.406406 -1886.103801 -1896.772709 -1745.327805
70253    gdb_70254               CC12CC(CC1O2)C#C       3.86275    1.085390    0.950500   1.5975   81.26 -0.2526  0.0543  0.3069  1270.4334  0.158387 -385.863938 -385.855353 -385.854408 -385.896848  33.421 -1896.616460 -1908.116817 -1918.785098 -1768.012883
70254    gdb_70255               CC12CC(CC1O2)C#N       3.86612    1.090280    0.954080   3.6580   75.95 -0.2750  0.0343  0.3093  1239.7173  0.148191 -401.972483 -401.964265 -401.963321 -402.005225  31.294 -1816.125253 -1826.966726 -1837.042638 -1693.793628
70255    gdb_70256               CC12CC1CC(C2)C#C       3.63151    1.077700    0.947960   0.8268   88.75 -0.2555  0.0576  0.3132  1311.6684  0.182662 -349.932411 -349.923643 -349.922699 -349.965343  34.873 -2075.917116 -2089.080372 -2100.935273 -1934.212406
70256    gdb_70257               CC12CC1CC(C2)C#N       3.62832    1.082720    0.951540   4.2941   83.30 -0.2756  0.0384  0.3140  1280.9669  0.172503 -366.041461 -366.033063 -366.032119 -366.074227  32.728 -1995.742801 -2008.249056 -2019.510960 -1860.311299
70257    gdb_70258               CC12CC1CC(N2)C#N       3.61204    1.127480    0.981470   4.5752   79.91 -0.2335  0.0280  0.2615  1238.3751  0.160899 -382.077670 -382.069384 -382.068440 -382.110347  32.213 -1869.860103 -1881.547458 -1892.216366 -1740.750127
70258    gdb_70259               CC12CC1CC(O2)C#C       3.52320    1.180550    1.012420   1.4972   81.62 -0.2330  0.0353  0.2683  1223.5484  0.158138 -385.849036 -385.840458 -385.839514 -385.881966  33.519 -1887.265320 -1898.770070 -1909.438978 -1758.674294
70259    gdb_70260               CC12CC1CC(O2)C#N       2.85883    1.438180    1.181020   3.8337   75.30 -0.2598  0.0178  0.2776  1089.2191  0.147778 -401.955111 -401.946862 -401.945918 -401.988083  31.378 -1805.224166 -1816.046187 -1826.122099 -1683.036869
70260    gdb_70261               CC12CC1NC(C2)C#N       3.69707    1.108410    0.975080   4.1050   79.73 -0.2309  0.0221  0.2530  1243.8496  0.161066 -382.073895 -382.065625 -382.064681 -382.106575  32.111 -1867.491257 -1879.188652 -1889.857560 -1738.383163
70261    gdb_70262               CC12CC1OC(C2)C#C       3.75597    1.120420    0.986010   1.7166   81.51 -0.2325  0.0352  0.2678  1248.0856  0.158195 -385.845279 -385.836685 -385.835741 -385.878258  33.472 -1884.907769 -1896.402479 -1907.071387 -1756.347490
70262    gdb_70263               CC12CC1OC(C2)C#N       2.88280    1.377820    1.164830   3.9983   75.13 -0.2631  0.0172  0.2803  1105.7939  0.147894 -401.951334 -401.943093 -401.942149 -401.984338  31.291 -1802.854065 -1813.681105 -1823.757017 -1680.686848
70263    gdb_70264               CC12CC1OC(O2)C#C       2.92095    1.494380    1.226010   1.5098   73.17 -0.2500  0.0289  0.2789  1054.7029  0.133796 -421.766899 -421.758574 -421.757629 -421.799689  31.921 -1699.390381 -1709.276158 -1718.758446 -1583.826441
70264    gdb_70265               CC12CC1OC(O2)C#N       2.92154    1.513870    1.238650   3.5778   68.15 -0.2735  0.0102  0.2837  1025.9470  0.123403 -437.872044 -437.864048 -437.863104 -437.904672  29.965 -1616.765643 -1625.968690 -1634.858610 -1507.477421
70265    gdb_70266               CC12CN1CC(C2)C#N       3.73114    1.103350    0.973730   3.8904   80.13 -0.2475  0.0313  0.2788  1243.2767  0.160738 -382.078693 -382.070428 -382.069484 -382.111378  31.892 -1870.502045 -1882.202578 -1892.871486 -1741.397088
70266    gdb_70267               OC12CC1CC(C2)C#C       3.74832    1.078740    0.952460   1.3520   81.30 -0.2516  0.0533  0.3049  1260.0329  0.159000 -385.854898 -385.846439 -385.845494 -385.887530  33.736 -1890.943778 -1902.523202 -1913.191482 -1762.165754
70267    gdb_70268               OC12CC1CC(C2)C#N       3.74625    1.083520    0.955840   4.4061   75.95 -0.2713  0.0343  0.3056  1229.6887  0.148820 -401.963501 -401.955415 -401.954470 -401.995964  31.587 -1810.488967 -1821.413271 -1831.488555 -1687.982267
70268    gdb_70269               OC12CC1NC(C2)C#N       3.81338    1.110170    0.979830   4.2461   72.43 -0.2334  0.0193  0.2527  1192.6687  0.137317 -417.995303 -417.987334 -417.986390 -418.027702  30.994 -1681.840837 -1691.949379 -1701.432295 -1565.671351
70269    gdb_70270               OC12CC1OC(C2)C#C       3.87372    1.123050    0.991360   2.4786   74.31 -0.2335  0.0320  0.2655  1196.8838  0.134467 -421.766581 -421.758302 -421.757357 -421.799269  32.338 -1699.190833 -1709.105475 -1718.587764 -1583.562887
70270    gdb_70271               OC12CC1OC(C2)C#N       3.04305    1.347020    1.154890   5.2077   68.49 -0.2635  0.0150  0.2785  1072.2595  0.124148 -437.871872 -437.863939 -437.862994 -437.904593  30.161 -1616.657712 -1625.900292 -1634.789584 -1507.427848
70271    gdb_70272               CC12CC(CC1N2)C=O       3.73156    1.020150    0.908150   1.8417   79.77 -0.2483 -0.0258  0.2224  1322.0159  0.171252 -403.155417 -403.146786 -403.145841 -403.188976  32.770 -1930.575364 -1942.934781 -1954.196058 -1795.385453
70272    gdb_70273               CC12CC(CC1O2)C=O       3.84728    1.024780    0.911400   3.3181   76.12 -0.2514 -0.0235  0.2279  1302.9841  0.158312 -423.041552 -423.032972 -423.032028 -423.075115  32.183 -1871.394990 -1882.897858 -1893.566766 -1742.945153
70273    gdb_70274               CC12CC1CC(C2)C=O       3.63949    1.016400    0.908880   2.9803   83.51 -0.2477 -0.0190  0.2287  1344.4955  0.182685 -387.111247 -387.102507 -387.101563 -387.144821  33.565 -2051.462463 -2064.642662 -2076.497562 -1909.904590
70274    gdb_70275               CC12CC1CC(O2)C=O       2.64683    1.595520    1.230010   2.7429   75.41 -0.2338 -0.0244  0.2094  1068.1742  0.158089 -423.027861 -423.019415 -423.018470 -423.060899  32.131 -1862.803765 -1874.390718 -1885.058999 -1734.024485
70275    gdb_70276               CC12CC1CN(C2)C=O       3.93514    1.099430    0.988980   4.2277   80.67 -0.2381  0.0297  0.2677  1251.9459  0.172160 -403.180818 -403.172347 -403.171403 -403.214010  32.322 -1946.514720 -1958.974539 -1970.236443 -1811.094513
70276    gdb_70277               CC12CC1OC(C2)C=O       2.73741    1.410920    1.258010   2.9971   75.09 -0.2338 -0.0238  0.2101  1090.5475  0.158169 -423.023420 -423.014942 -423.013998 -423.056724  32.025 -1860.016997 -1871.583871 -1882.252779 -1731.404635
70277    gdb_70278               CC12CC1OC(O2)C=O       3.28632    1.277430    1.080450   3.6606   69.19 -0.2358 -0.0358  0.2000  1132.4527  0.133589 -458.946165 -458.937726 -458.936782 -458.979696  31.056 -1675.205557 -1685.019170 -1694.502086 -1559.850577
70278    gdb_70279               CC12CN(CC1N2)C=O       4.04834    1.107180    0.991960   3.3949   76.99 -0.2444  0.0220  0.2665  1227.9822  0.160792 -419.224988 -419.216637 -419.215693 -419.258154  31.460 -1825.627621 -1837.273561 -1847.942469 -1696.568473
70279    gdb_70280               CC12CN(CC1O2)C=O       4.15789    1.113890    0.993030   4.6073   73.39 -0.2445  0.0261  0.2706  1211.5971  0.147698 -439.108093 -439.099765 -439.098821 -439.141446  30.920 -1764.545895 -1775.317715 -1785.393627 -1642.341655
70280    gdb_70281               CC12CN1CC(C2)C=O       3.79249    1.030520    0.923870   2.2939   80.35 -0.2374 -0.0249  0.2125  1309.1119  0.170888 -403.149155 -403.140534 -403.139590 -403.182621  32.768 -1926.645903 -1939.011595 -1950.273499 -1791.397633
70281    gdb_70282               OC12CC1CC(C2)C=O       3.74900    1.016970    0.912310   2.5531   76.24 -0.2485 -0.0213  0.2271  1291.6833  0.158995 -423.033858 -423.025413 -423.024469 -423.067146  32.451 -1866.566936 -1878.154517 -1888.823425 -1737.944534
70282    gdb_70283               OC12CC1CN(C2)C=O       4.01691    1.103640    0.993530   3.9548   73.24 -0.2416  0.0265  0.2681  1197.8865  0.148468 -439.102289 -439.094119 -439.093175 -439.135173  31.200 -1760.903833 -1771.774799 -1781.850711 -1638.405291
70283    gdb_70284               OC12CC1OC(C2)C=O       2.85672    1.390190    1.256620   4.1396   68.33 -0.2363 -0.0233  0.2130  1052.4029  0.134408 -458.944654 -458.936483 -458.935539 -458.977669  30.905 -1674.257390 -1684.239176 -1693.722092 -1558.578616
70284    gdb_70285              CC12CC1CC(C=O)=C2       3.96491    1.059340    0.934160   3.7206   85.84 -0.2414 -0.0526  0.1887  1288.2667  0.159195 -385.913137 -385.904803 -385.903859 -385.945915  32.047 -1927.489275 -1939.147137 -1949.816045 -1798.802867
70285    gdb_70286              CC12CC1NC(C=O)=N2       4.14759    1.140360    0.992630   2.7832   77.43 -0.2268 -0.0651  0.1617  1197.7157  0.135347 -418.020350 -418.011934 -418.010989 -418.053242  31.501 -1697.558055 -1707.386101 -1716.868389 -1581.697930
70286    gdb_70287              CC12CC1OC(C=O)=N2       3.67431    1.202420    1.014160   3.9680   72.56 -0.2575 -0.0768  0.1807  1169.6102  0.123150 -437.889222 -437.881235 -437.880291 -437.921835  29.755 -1627.544993 -1636.753688 -1645.643608 -1518.247358
70287    gdb_70288              CC12CN1CC(C=O)=C2       4.09148    1.081210    0.955110   3.4719   82.18 -0.2320 -0.0624  0.1697  1249.7309  0.147293 -401.948966 -401.940726 -401.939782 -401.981744  31.225 -1801.368123 -1812.195791 -1822.271703 -1679.059089
70288    gdb_70289              CC12NC1CC(C=O)=C2       4.11352    1.063100    0.933350   4.3965   81.53 -0.2442 -0.0570  0.1873  1268.2315  0.147592 -401.952481 -401.944262 -401.943318 -401.985202  31.325 -1803.573818 -1814.414663 -1824.490575 -1681.229015
70289    gdb_70290              CC12OC1CC(C=O)=C2       4.23558    1.065340    0.933350   3.3863   77.38 -0.2524 -0.0667  0.1857  1249.5242  0.134701 -421.837506 -421.829345 -421.828401 -421.870235  30.689 -1743.696909 -1753.685597 -1763.168513 -1628.094691
70290    gdb_70291              OC12CC1CC(C=O)=C2       4.09105    1.061100    0.936350   3.7653   78.13 -0.2446 -0.0568  0.1879  1235.9631  0.135341 -421.834126 -421.826060 -421.825116 -421.866645  30.986 -1741.575928 -1751.624230 -1761.107146 -1625.841934
70291    gdb_70292              CC12CC1CC1(CC1)C2       3.31126    1.254100    1.142000   0.1870   89.25 -0.2509  0.0932  0.3441  1210.1133  0.207103 -351.153747 -351.145343 -351.144398 -351.186091  34.575 -2214.464828 -2229.633603 -2242.673868 -2059.020181
70292    gdb_70293              CC12CC1CC1(CC1)O2       3.25300    1.364000    1.214410   1.1324   82.41 -0.2159  0.0863  0.3022  1133.8644  0.182442 -387.074712 -387.066471 -387.065527 -387.107008  33.473 -2028.536422 -2042.029748 -2053.884648 -1886.176592
70293    gdb_70294              CC12CC1CC1(CO1)C2       3.42768    1.280960    1.165120   1.8111   82.14 -0.2560  0.0830  0.3391  1156.3935  0.183018 -387.080658 -387.072492 -387.071548 -387.112873  32.997 -2032.267590 -2045.807979 -2057.662879 -1889.856933
70294    gdb_70295              CC12CC1OC1(CC1)C2       3.52763    1.282740    1.170530   1.3271   82.28 -0.2159  0.0927  0.3086  1159.0274  0.182506 -387.071097 -387.062861 -387.061917 -387.103384  33.419 -2026.267977 -2039.764440 -2051.619340 -1883.902500
70295    gdb_70296              CC12CC3(CC3)CC1O2       3.47319    1.272000    1.148380   1.7383   82.02 -0.2490  0.0961  0.3451  1169.8619  0.182643 -387.084032 -387.075741 -387.074797 -387.116511  33.223 -2034.384806 -2047.846756 -2059.701656 -1892.139810
70296    gdb_70297              CC12CC3(CO3)CC1N2       3.51129    1.296880    1.174340   2.7631   78.42 -0.2397  0.0827  0.3224  1129.9075  0.171712 -403.126030 -403.117978 -403.117034 -403.158226  32.141 -1912.134757 -1924.857502 -1936.119406 -1776.089551
70297    gdb_70298              CC12CC3(CO3)CC1O2       3.60634    1.286440    1.153010   3.3993   74.98 -0.2587  0.0828  0.3415  1126.8032  0.158461 -423.009387 -423.001321 -423.000377 -423.041784  31.671 -1851.211163 -1863.036570 -1873.705478 -1722.029651
70298    gdb_70299              CC12CN1CC1(CC1)C2       3.42763    1.271780    1.156790   1.4347   85.72 -0.2238  0.0936  0.3174  1180.3296  0.195222 -367.191875 -367.183545 -367.182600 -367.224220  33.821 -2089.786320 -2104.112351 -2116.559619 -1940.719675
70299    gdb_70300              CC12CN1CC1(CN1)C2       3.50153    1.286390    1.170120   0.8571   82.24 -0.2284  0.0758  0.3042  1150.5144  0.183992 -383.234110 -383.225938 -383.224994 -383.266359  32.909 -1967.684991 -1981.220988 -1993.075888 -1824.935479
70300    gdb_70301              CC12CN1CC1(CO1)C2       3.55197    1.299030    1.180720   1.6803   78.61 -0.2285  0.0822  0.3107  1126.4734  0.171183 -403.118040 -403.109973 -403.109028 -403.150217  32.215 -1907.120960 -1919.834293 -1931.095569 -1771.063831
70301    gdb_70302              OC12CC1CC1(CC1)C2       3.38105    1.259800    1.150500   1.1885   81.73 -0.2495  0.0836  0.3331  1156.8372  0.183394 -387.076640 -387.068513 -387.067569 -387.108734  33.489 -2029.746259 -2043.311121 -2055.166021 -1887.259673
70302    gdb_70303              OC12CC1CC1(CN1)C2       3.45217    1.275150    1.164510   0.6623   78.26 -0.2413  0.0799  0.3212  1126.6461  0.172264 -403.119196 -403.111244 -403.110300 -403.151172  32.530 -1907.846361 -1920.631857 -1931.893761 -1771.663102
70303    gdb_70304              OC12CC1CC1(CO1)C2       3.49908    1.287600    1.174190   0.8476   74.65 -0.2567  0.0784  0.3351  1103.0884  0.159373 -423.003409 -422.995539 -422.994595 -423.035356  31.868 -1847.459915 -1859.408313 -1870.077221 -1717.996023
70304    gdb_70305              OC12CC1OC1(CC1)C2       3.60546    1.288550    1.178170   2.1811   74.89 -0.2192  0.0753  0.2945  1106.6331  0.158844 -422.992739 -422.984821 -422.983877 -423.024724  32.274 -1840.764394 -1852.682672 -1863.351580 -1711.324347
70305    gdb_70306                CC12CC1CC1CC1C2       2.88145    1.453810    1.193760   0.2425   87.96 -0.2528  0.0824  0.3352  1152.7549  0.208142 -351.147029 -351.138925 -351.137981 -351.179001  33.840 -2210.249223 -2225.606251 -2238.647143 -2054.571143
70306    gdb_70307                CC12CC1CC1CC1O2       2.92125    1.571510    1.268860   1.3573   81.37 -0.2453  0.0826  0.3279  1079.2042  0.183591 -387.069645 -387.061749 -387.060805 -387.101502  32.522 -2025.356834 -2039.066650 -2050.921550 -1882.721528
70307    gdb_70308                CC12CC1CC1CN1C2       2.91884    1.509750    1.233080   1.1665   84.88 -0.2190  0.0864  0.3055  1111.0742  0.196438 -367.182761 -367.174832 -367.173888 -367.214563  32.851 -2084.067203 -2098.644865 -2111.092761 -1934.659820
70308    gdb_70309                CC12CC1CC1OC1C2       2.91372    1.469030    1.201490   1.9160   80.41 -0.2472  0.0802  0.3274  1109.9006  0.183964 -387.073044 -387.065115 -387.064171 -387.105154  32.283 -2027.489737 -2041.178845 -2053.033745 -1885.013191
70309    gdb_70310                CC12CC1OC1CC1C2       2.95363    1.517270    1.257130   1.3963   81.20 -0.2171  0.0803  0.2974  1090.4727  0.183556 -387.061230 -387.053087 -387.052143 -387.093813  32.735 -2020.076345 -2033.631167 -2045.486067 -1877.896611
70310    gdb_70311                CC12CC1OC1CC1O2       3.06468    1.633640    1.319730   1.5110   74.86 -0.2371  0.0807  0.3178  1019.4950  0.158954 -422.984990 -422.977328 -422.976384 -423.016637  31.146 -1835.901826 -1847.980747 -1858.649655 -1706.249682
70311    gdb_70312                CC12CC3CC3CC1O2       3.01378    1.450440    1.180600   1.9198   80.53 -0.2458  0.0778  0.3236  1123.2887  0.183827 -387.077298 -387.069317 -387.068372 -387.109453  32.457 -2030.159160 -2043.815638 -2055.669911 -1887.710852
70312    gdb_70313                CC12CC3CN3CC1N2       3.01654    1.497980    1.254280   0.9695   81.59 -0.2212  0.0768  0.2980  1088.1868  0.184900 -383.226462 -383.218487 -383.217543 -383.258392  32.319 -1962.885803 -1976.545418 -1988.400318 -1819.936115
70313    gdb_70314                CC12CC3CN3CC1O2       3.08347    1.545980    1.293550   1.7400   78.11 -0.2188  0.0891  0.3079  1052.9480  0.172258 -403.119368 -403.111564 -403.110620 -403.151131  31.449 -1907.954292 -1920.832659 -1932.094563 -1771.637375
70314    gdb_70315                CC12CC3OC3CC1O2       3.03838    1.562390    1.274150   3.3175   74.25 -0.2432  0.0869  0.3302  1044.0832  0.159722 -423.011333 -423.003590 -423.002646 -423.043162  30.786 -1852.432296 -1864.460388 -1875.129296 -1722.894358
70315    gdb_70316                CC12CN1CC1NC1C2       2.96345    1.522010    1.244680   1.3055   81.30 -0.2172  0.0721  0.2893  1084.7270  0.184899 -383.226276 -383.218433 -383.217489 -383.258110  32.172 -1962.769086 -1976.511533 -1988.366433 -1819.759157
70316    gdb_70317                CC12CN1CC1OC1C2       2.97030    1.528220    1.248320   1.2135   77.26 -0.2243  0.0767  0.3010  1065.3264  0.171990 -403.108933 -403.101137 -403.100193 -403.140869  31.473 -1901.406236 -1914.289623 -1925.551527 -1765.197877
70317    gdb_70318                CC12CN3CC3CC1N2       2.93780    1.527530    1.264260   0.9080   81.59 -0.2208  0.0780  0.2987  1083.8425  0.184844 -383.226337 -383.218333 -383.217389 -383.258298  32.384 -1962.807364 -1976.448782 -1988.303682 -1819.877129
70318    gdb_70319                CC12CN3CC3CC1O2       3.00067    1.577040    1.304330   1.6505   78.10 -0.2176  0.0904  0.3080  1048.6159  0.172251 -403.119283 -403.111452 -403.110508 -403.151080  31.492 -1907.900954 -1920.762378 -1932.024282 -1771.605372
70319    gdb_70320                OC12CC1CC1CC1C2       2.95686    1.465790    1.205030   1.0849   80.86 -0.2446  0.0825  0.3271  1103.6145  0.184390 -387.071109 -387.063292 -387.062348 -387.102832  32.717 -2026.275507 -2040.034897 -2051.889797 -1883.556115
70320    gdb_70321                OC12CC1CC1CN1C2       3.00748    1.519310    1.237980   1.7153   77.50 -0.2268  0.0808  0.3076  1063.2033  0.172829 -403.106954 -403.099364 -403.098420 -403.138461  31.629 -1900.164395 -1913.177050 -1924.438954 -1763.686836
70321    gdb_70322                OC12CC1CC1NC1C2       2.98036    1.476500    1.210040   0.7074   77.44 -0.2369  0.0727  0.3097  1079.7553  0.173028 -403.114006 -403.106300 -403.105355 -403.145752  31.904 -1904.589589 -1917.529452 -1928.790729 -1768.262004
70322    gdb_70323                OC12CC1CC1OC1C2       2.98465    1.482260    1.213420   1.6196   73.38 -0.2473  0.0755  0.3227  1060.2502  0.160084 -422.997292 -422.989599 -422.988654 -423.029260  31.229 -1843.621442 -1855.680910 -1866.349190 -1714.170728
70323    gdb_70324                OC12CC1CN1CC1C2       2.98396    1.500120    1.269650   1.9753   77.94 -0.2179  0.0804  0.2983  1057.2185  0.172640 -403.105718 -403.097923 -403.096979 -403.137419  31.985 -1899.388794 -1912.272809 -1923.534713 -1763.032971
70324    gdb_70325                OC12CC1OC1CC1C2       3.00110    1.536800    1.275490   2.1212   73.99 -0.2200  0.0775  0.2975  1036.5091  0.159842 -422.985274 -422.977453 -422.976509 -423.017304  31.633 -1836.080039 -1848.059186 -1858.728094 -1706.668230
70325    gdb_70326                CC12CC1CC1CC21C       2.11457    1.962540    1.326850   0.3316   88.07 -0.2324  0.0859  0.3182  1092.1037  0.206625 -351.146756 -351.138185 -351.137241 -351.179053  35.295 -2210.077913 -2225.141894 -2238.182786 -2054.603773
70326    gdb_70327                CC12CC1CC1CC21O       2.14993    1.997200    1.349790   1.0097   81.03 -0.2349  0.0779  0.3128  1042.7629  0.182872 -387.071850 -387.063537 -387.062593 -387.103899  34.187 -2026.740491 -2040.188636 -2052.043536 -1884.225667
70327    gdb_70328                CC12CC1CC1OC21C       2.15037    2.039750    1.354460   1.8469   81.09 -0.2458  0.0869  0.3327  1045.1700  0.182460 -387.082950 -387.074609 -387.073665 -387.115059  33.759 -2033.705841 -2047.136416 -2058.991316 -1891.228667
70328    gdb_70329                CC12CC1CN1CC21C       2.18379    1.990200    1.349900   1.4221   84.58 -0.2146  0.0807  0.2953  1061.3341  0.195037 -367.185414 -367.177032 -367.176088 -367.217543  34.342 -2085.731984 -2100.025384 -2112.473280 -1936.529797
70329    gdb_70330                CC12CC1OC1CC21C       2.17225    2.027690    1.352050   1.5857   80.80 -0.2254  0.0829  0.3083  1042.6996  0.182143 -387.062705 -387.054318 -387.053374 -387.094887  34.016 -2021.001921 -2034.403631 -2046.258531 -1878.570556
70330    gdb_70331                CC12CC1OC1CC21O       2.20935    2.065650    1.375000   2.1092   73.91 -0.2258  0.0683  0.2940   993.7624  0.158381 -422.986708 -422.978585 -422.977641 -423.018635  32.895 -1836.979887 -1848.769526 -1859.438434 -1707.503445
70331    gdb_70332                CC12CN1CC1CC21O       2.22014    2.027130    1.373250   2.1055   77.62 -0.2184  0.0731  0.2915  1012.1180  0.171003 -403.110187 -403.101980 -403.101036 -403.142172  33.383 -1902.193132 -1914.818613 -1926.080517 -1766.015521
70332    gdb_70333                CC12CN1CC1NC21C       2.20626    2.032270    1.369170   2.3549   81.57 -0.2166  0.0724  0.2889  1035.0788  0.183549 -383.232969 -383.224725 -383.223781 -383.264965  33.530 -1966.969004 -1980.459820 -1992.314720 -1824.060731
70333    gdb_70334                CC12CN1CC1OC21C       2.22185    2.061680    1.379910   1.4189   77.74 -0.2205  0.0743  0.2948  1014.9207  0.170674 -403.120387 -403.112189 -403.111245 -403.152392  32.891 -1908.593724 -1921.224853 -1932.486757 -1772.428663
70334    gdb_70335                CC12NC1CC1CC21O       2.16967    2.042270    1.366280   1.3140   77.85 -0.2265  0.0771  0.3036  1016.9910  0.171619 -403.119132 -403.111014 -403.110070 -403.150975  33.287 -1907.806200 -1920.487529 -1931.749433 -1771.539483
70335    gdb_70336                CC12NC1CC1NC21C       2.17114    2.030570    1.341090   2.7118   81.87 -0.2160  0.0715  0.2875  1047.1684  0.183667 -383.231910 -383.223627 -383.222683 -383.263969  33.658 -1966.304472 -1979.770815 -1991.625715 -1823.435732
70336    gdb_70337                CC12NC1CC1OC21C       2.18675    2.063920    1.348940   3.2363   77.94 -0.2316  0.0732  0.3047  1027.3748  0.170791 -403.120033 -403.111791 -403.110847 -403.152113  33.025 -1908.371586 -1920.975104 -1932.237008 -1772.253588
70337    gdb_70338                CC12OC1CC1CC21O       2.18499    2.073310    1.375750   0.7123   73.94 -0.2450  0.0727  0.3177   996.9396  0.158672 -423.006508 -422.998396 -422.997452 -423.038427  32.702 -1849.404565 -1861.201107 -1871.870015 -1719.923103
70338    gdb_70339                CC12OC1CC1OC21C       2.20513    2.095960    1.354360   3.2817   74.03 -0.2532  0.0706  0.3238  1008.4441  0.157869 -423.006787 -422.998582 -422.997638 -423.038889  32.417 -1849.579640 -1861.317823 -1871.986731 -1720.213012
70339    gdb_70340                OC12CC1CC1CC21O       2.17784    2.052390    1.371520   1.0076   73.84 -0.2260  0.0678  0.2938   992.2816  0.159486 -422.997749 -422.989840 -422.988895 -423.029414  32.718 -1843.908214 -1855.832140 -1866.500420 -1714.267364
70340    gdb_70341                OC12CC1OC1CC21O       2.23619    2.125250    1.397190   1.7062   66.81 -0.2237  0.0571  0.2808   943.6512  0.135002 -458.910930 -458.903249 -458.902305 -458.942413  31.403 -1653.095277 -1663.384542 -1672.867458 -1536.455159
70341    gdb_70342                CC12CC1CC1CC2C1       2.59988    1.725070    1.449670   0.1628   87.99 -0.2465  0.0865  0.3330  1045.5969  0.208903 -351.148446 -351.140815 -351.139870 -351.179748  32.705 -2211.138403 -2226.792243 -2239.832507 -2055.039892
70342    gdb_70343                CC12CC1CC1CC2O1       2.67775    1.784320    1.491280   1.6792   80.71 -0.2361  0.0882  0.3242   994.8485  0.184879 -387.077591 -387.070137 -387.069193 -387.108838  31.235 -2030.343020 -2044.330196 -2056.185096 -1887.324934
70343    gdb_70344                CC12CC1OC1CC2C1       2.68204    1.791530    1.499670   1.4253   80.90 -0.2276  0.0890  0.3166   990.9709  0.184647 -387.063330 -387.055941 -387.054997 -387.094450  31.391 -2021.394114 -2035.422078 -2047.276978 -1878.296334
70344    gdb_70345                CC12CC1OC1CN2C1       2.73182    1.869880    1.546030   0.3185   77.62 -0.2078  0.0883  0.2961   953.6805  0.172717 -403.088503 -403.081259 -403.080315 -403.119494  30.651 -1888.586227 -1901.815999 -1913.077903 -1751.784872
70345    gdb_70346                CC12CN1CC1CC2O1       2.72580    1.842280    1.533860   1.1185   77.44 -0.2159  0.0849  0.3009   960.9927  0.172995 -403.112663 -403.105340 -403.104395 -403.143834  30.407 -1903.746844 -1916.927043 -1928.188320 -1767.058441
70346    gdb_70347                CC12NC1CC1CC2O1       2.73897    1.799580    1.490800   3.0590   77.44 -0.2307  0.0752  0.3059   975.4954  0.173285 -403.116239 -403.108910 -403.107965 -403.147419  30.469 -1905.990817 -1919.167251 -1930.428527 -1769.308061
70347    gdb_70348                CC12OC1CC1CC2C1       2.71456    1.753200    1.464120   1.7531   80.76 -0.2558  0.0887  0.3445  1004.0483  0.184756 -387.082339 -387.074921 -387.073976 -387.113555  31.176 -2033.322433 -2047.332199 -2059.186471 -1890.284894
70348    gdb_70349                CC12OC1CC1CC2O1       2.79168    1.806250    1.491790   3.1449   73.48 -0.2425  0.0779  0.3204   959.0005  0.160402 -423.002061 -422.994771 -422.993827 -423.033286  29.835 -1846.614032 -1858.926387 -1869.595295 -1716.697079
70349    gdb_70350                OC12CC1CC1CC2C1       2.64429    1.750160    1.474260   1.2045   80.86 -0.2427  0.0852  0.3279   995.3155  0.185325 -387.072764 -387.065434 -387.064489 -387.103805  31.504 -2027.314034 -2041.379021 -2053.233293 -1884.166681
70350    gdb_70351                OC12CC1CC1CC2O1       2.72036    1.810630    1.515270   0.5207   73.50 -0.2341  0.0746  0.3088   945.4631  0.161167 -423.000589 -422.993425 -422.992480 -423.031562  30.116 -1845.690339 -1858.081759 -1868.750040 -1715.615254
70351    gdb_70352                OC12CC1OC1CC2C1       2.73909    1.807780    1.514360   1.6789   73.55 -0.2266  0.0663  0.2929   943.3434  0.160885 -422.986532 -422.979411 -422.978466 -423.017421  30.282 -1836.869445 -1849.287848 -1859.956129 -1706.741649
70352    gdb_70353                CC12CC1CC1CCC21       2.57042    1.649640    1.320940   0.2503   87.88 -0.2498  0.0797  0.3296  1097.0969  0.208284 -351.151069 -351.143090 -351.142145 -351.182972  33.153 -2212.784359 -2228.219826 -2241.260090 -2057.062981
70353    gdb_70354                CC12CC1CC1COC21       2.68059    1.661050    1.352310   1.7739   80.76 -0.2409  0.0734  0.3143  1050.6538  0.184405 -387.075195 -387.067373 -387.066429 -387.107252  31.456 -2028.839508 -2042.595761 -2054.450661 -1886.329705
70354    gdb_70355                CC12CC1CC1OCC21       2.68447    1.685750    1.366550   1.7582   80.89 -0.2436  0.0838  0.3274  1039.0613  0.184506 -387.076985 -387.069307 -387.068363 -387.108667  31.372 -2029.962750 -2043.809363 -2055.664263 -1887.217630
70355    gdb_70356                CC12CC1OC1CCC21       2.70343    1.670810    1.355810   1.4553   80.67 -0.2247  0.0803  0.3050  1047.5587  0.183842 -387.071622 -387.063811 -387.062867 -387.103507  31.872 -2026.597419 -2040.360574 -2052.215474 -1883.979683
70356    gdb_70357                CC12CC1OC1COC21       2.83071    1.682970    1.392960   1.2084   73.86 -0.2359  0.0664  0.3023  1000.1464  0.159983 -422.994386 -422.986769 -422.985825 -423.026325  30.128 -1841.797901 -1853.905059 -1864.573968 -1712.328989
70357    gdb_70358                CC12CN1CC1COC21       2.78784    1.667380    1.378250   1.2559   77.27 -0.2270  0.0643  0.2913  1021.9332  0.172587 -403.111775 -403.104064 -403.103120 -403.143833  30.624 -1903.189616 -1916.126342 -1927.388246 -1767.057814
70358    gdb_70359                CC12CN1CC1OCC21       2.77586    1.704410    1.392730   1.6804   77.36 -0.2256  0.0789  0.3045  1009.3818  0.172781 -403.114335 -403.106791 -403.105847 -403.145932  30.506 -1904.796039 -1917.837559 -1929.099463 -1768.374955
70359    gdb_70360                CC12NC1CC1COC21       2.65795    1.762020    1.373240   2.6707   77.58 -0.2257  0.0688  0.2945  1016.7338  0.173073 -403.118235 -403.110636 -403.109692 -403.149939  30.613 -1907.243324 -1920.250331 -1931.512235 -1770.889384
70360    gdb_70361                CC12NC1CC1OCC21       2.78817    1.673930    1.357070   3.2123   77.71 -0.2318  0.0704  0.3022  1024.4132  0.172964 -403.120031 -403.112431 -403.111487 -403.151777  30.624 -1908.370331 -1921.376710 -1932.638614 -1772.042745
70361    gdb_70362                CC12OC1CC1CCC21       2.62763    1.762260    1.365270   1.7444   80.88 -0.2495  0.0850  0.3344  1037.4518  0.183956 -387.086128 -387.078309 -387.077364 -387.118005  31.723 -2035.700064 -2049.458199 -2061.312472 -1893.077309
70362    gdb_70363                CC12OC1CC1COC21       2.68893    1.807900    1.387770   2.8729   73.71 -0.2367  0.0683  0.3050   992.4438  0.160273 -423.004860 -422.997324 -422.996379 -423.036559  29.919 -1848.370430 -1860.528417 -1871.196697 -1718.750916
70363    gdb_70364                CC12OC1CC1OCC21       2.82393    1.715320    1.370530   2.9442   73.83 -0.2390  0.0826  0.3217  1000.0657  0.160112 -423.007131 -422.999573 -422.998629 -423.038900  29.974 -1849.795503 -1861.939685 -1872.608593 -1720.219915
70364    gdb_70365                OC12CC1CC1CCC21       2.60545    1.671900    1.330560   1.5418   80.53 -0.2350  0.0754  0.3104  1047.5640  0.184538 -387.074245 -387.066553 -387.065608 -387.105903  32.022 -2028.243375 -2042.081203 -2053.935476 -1885.483195
70365    gdb_70366                OC12CC1CC1COC21       2.73365    1.673100    1.363840   0.9582   73.27 -0.2409  0.0718  0.3127  1001.7620  0.160767 -422.998024 -422.990527 -422.989583 -423.029764  30.291 -1844.080779 -1856.263238 -1866.932146 -1714.486992
70366    gdb_70367                OC12CC1CC1OCC21       2.73890    1.695750    1.378010   1.1862   73.52 -0.2461  0.0707  0.3168   990.6034  0.160768 -422.999637 -422.992241 -422.991297 -423.031057  30.277 -1845.092951 -1857.338789 -1868.007697 -1715.298362
70367    gdb_70368                OC12CC1OC1CCC21       2.74454    1.690120    1.364090   1.3708   73.31 -0.2209  0.0734  0.2944   998.8509  0.160094 -422.993062 -422.985555 -422.984611 -423.024666  30.736 -1840.967079 -1853.143264 -1863.812172 -1711.287952
70368    gdb_70369                OC12CC1OC1COC21       2.88969    1.695690    1.404890   0.6223   66.49 -0.2363  0.0612  0.2975   951.5521  0.136271 -458.915911 -458.908637 -458.907693 -458.947486  28.977 -1656.220899 -1666.765560 -1676.248476 -1539.638512
70369    gdb_70370               CC1(CC2CC12O)C#C       2.37746    1.549240    1.354800   1.1291   81.20 -0.2315  0.0443  0.2758  1063.5475  0.157043 -385.828161 -385.819215 -385.818271 -385.860994  35.362 -1874.166070 -1885.439897 -1896.108805 -1745.514175
70370    gdb_70371               CC1(CC2CC12O)C#N       2.41522    1.525330    1.339170   4.7986   75.82 -0.2708  0.0383  0.3091  1050.7076  0.146496 -401.932231 -401.923451 -401.922507 -401.965120  33.602 -1790.866760 -1801.355573 -1811.431485 -1668.627380
70371    gdb_70372               CC1(NC2CC12N)C#N       2.37754    1.575370    1.364600   2.4610   76.24 -0.2300  0.0164  0.2464  1037.5485  0.147847 -398.091929 -398.083213 -398.082269 -398.124676  33.745 -1730.203583 -1740.731929 -1750.807841 -1607.514906
70372    gdb_70373               CC1(NC2CC12O)C#C       2.42297    1.539720    1.348590   0.9928   78.10 -0.2183  0.0393  0.2576  1050.6846  0.145062 -401.858787 -401.849742 -401.848797 -401.891767  35.197 -1744.779989 -1755.102512 -1765.177797 -1622.597712
70373    gdb_70374               CC1(NC2CC12O)C#N       2.42963    1.554940    1.363910   3.9898   72.76 -0.2382  0.0197  0.2579  1023.9396  0.134823 -417.966010 -417.957344 -417.956399 -417.998781  33.074 -1663.459216 -1673.130384 -1682.612673 -1547.523163
70374    gdb_70375               CC1(OC2CC12N)C#N       2.41168    1.606680    1.356810   3.7005   72.30 -0.2431  0.0067  0.2498  1020.1162  0.134910 -417.971998 -417.963378 -417.962434 -418.004714  32.992 -1667.216739 -1676.916774 -1686.399690 -1551.246174
70375    gdb_70376               CC1(OC2CC12O)C#C       2.45809    1.570730    1.341000   2.3366   74.23 -0.2371  0.0279  0.2650  1032.9788  0.132193 -421.739103 -421.730181 -421.729237 -421.772019  34.387 -1681.948141 -1691.459295 -1700.942211 -1566.463267
70376    gdb_70377               CC1(OC2CC12O)C#N       2.46699    1.583970    1.355030   5.1398   68.92 -0.2588  0.0080  0.2668  1006.9287  0.121898 -437.845254 -437.836699 -437.835755 -437.877968  32.303 -1599.954677 -1608.806947 -1617.696867 -1490.720421
70377    gdb_70378               CC12CC1CC2(C)C#C       2.34097    1.508230    1.311280   0.4845   88.33 -0.2441  0.0554  0.2995  1119.8779  0.180443 -349.901686 -349.892302 -349.891357 -349.934909  36.876 -2056.636902 -2069.413613 -2081.267885 -1915.114797
70378    gdb_70379               CC12CC1CC2(C)C#N       2.34089    1.525470    1.326410   3.8506   82.84 -0.2659  0.0374  0.3034  1092.2526  0.170185 -366.011034 -366.001972 -366.001028 -366.044168  34.773 -1976.649585 -1988.739173 -2000.001077 -1841.449006
70379    gdb_70380               CC12CC1CC2(N)C#N       2.38787    1.525620    1.347040   4.2961   79.41 -0.2515  0.0282  0.2797  1065.8561  0.159209 -382.053734 -382.044814 -382.043870 -382.086687  34.397 -1854.840048 -1866.129562 -1876.798470 -1725.903264
70380    gdb_70381               CC12CC1CC2(O)C#C       2.44081    1.515440    1.317650   1.0997   81.53 -0.2489  0.0337  0.2825  1077.7179  0.156693 -385.828648 -385.819472 -385.818527 -385.861790  35.682 -1874.471667 -1885.601167 -1896.269447 -1746.013672
70381    gdb_70382               CC12CC1CC2(O)C#N       2.43645    1.533220    1.332580   3.0394   76.17 -0.2704  0.0144  0.2848  1050.5180  0.146453 -401.935517 -401.926715 -401.925771 -401.968479  33.558 -1792.928755 -1803.403763 -1813.479675 -1670.735182
70382    gdb_70383               CC12CC1NC2(C)C#N       2.35452    1.554520    1.350730   3.0324   79.63 -0.2321  0.0195  0.2515  1065.7252  0.158532 -382.045220 -382.036249 -382.035305 -382.078282  34.248 -1849.497436 -1860.754948 -1871.423856 -1720.629050
70383    gdb_70384               CC12CC1OC2(C)C#C       2.39125    1.565040    1.328170   1.7736   81.12 -0.2359  0.0287  0.2646  1075.2781  0.155935 -385.819037 -385.809834 -385.808890 -385.852189  35.539 -1868.440678 -1879.553235 -1890.222143 -1739.988958
70384    gdb_70385               CC12CC1OC2(C)C#N       2.38839    1.584710    1.344250   4.1261   75.72 -0.2574  0.0095  0.2669  1048.0744  0.145687 -401.925670 -401.916820 -401.915876 -401.958655  33.454 -1786.749674 -1797.194561 -1807.270473 -1664.570534
70385    gdb_70386               CC12CN1CC2(C)C#N       2.40670    1.537520    1.327380   4.0483   79.15 -0.2492  0.0287  0.2778  1069.8941  0.158539 -382.048173 -382.039242 -382.038297 -382.081242  33.880 -1851.350470 -1862.633082 -1873.301363 -1722.486477
70386    gdb_70387               CC12CN1CC2(N)C#N       2.45297    1.536900    1.349530   4.2502   75.81 -0.2454  0.0175  0.2629  1043.5280  0.147352 -398.090617 -398.081764 -398.080820 -398.123612  33.605 -1729.380291 -1739.822668 -1749.898580 -1606.847236
70387    gdb_70388               CC12CN1CC2(O)C#C       2.48248    1.549450    1.304130   2.0231   77.71 -0.2387  0.0232  0.2619  1056.2187  0.145003 -401.866866 -401.857791 -401.856847 -401.900010  34.792 -1749.849635 -1760.153332 -1770.229244 -1627.770269
70388    gdb_70389               CC12CN1CC2(O)C#N       2.50433    1.541290    1.335700   2.8163   72.67 -0.2536  0.0028  0.2564  1028.3363  0.134587 -417.972071 -417.963349 -417.962405 -418.005045  32.766 -1667.262548 -1676.898576 -1686.381492 -1551.453879
70389    gdb_70390               CC12NC1CC2(C)C#C       2.37013    1.513110    1.320100   1.5275   85.04 -0.2270  0.0529  0.2799  1098.0081  0.168935 -365.944014 -365.934736 -365.933792 -365.977197  36.171 -1934.593932 -1946.547978 -1957.809882 -1799.424101
70390    gdb_70391               CC12NC1CC2(C)C#N       2.36963    1.530160    1.334020   3.4966   79.61 -0.2435  0.0348  0.2782  1070.7734  0.158749 -382.052985 -382.044062 -382.043118 -382.086020  34.024 -1854.370044 -1865.657676 -1876.326584 -1725.484715
70391    gdb_70392               CC12NC1CC2(N)C#N       2.43043    1.530970    1.350610   3.9465   76.10 -0.2450  0.0258  0.2708  1044.4044  0.147995 -398.097014 -398.088322 -398.087378 -398.129806  33.439 -1733.394466 -1743.937872 -1754.013784 -1610.734027
70392    gdb_70393               CC12NC1CC2(O)C#C       2.45521    1.517630    1.333190   2.2635   78.08 -0.2268  0.0304  0.2573  1056.7941  0.145090 -401.865435 -401.856335 -401.855390 -401.898564  35.005 -1748.951669 -1759.239679 -1769.314964 -1626.862891
70393    gdb_70394               CC12NC1CC2(O)C#N       2.46445    1.550790    1.339360   5.0346   72.45 -0.2579  0.0167  0.2746  1026.8791  0.135354 -417.977897 -417.969454 -417.968510 -418.010554  32.338 -1670.918415 -1680.729518 -1690.212434 -1554.910826
70394    gdb_70395               CC12OC1CC2(C)C#C       2.38970    1.512230    1.325130   1.2879   81.10 -0.2461  0.0468  0.2929  1080.9609  0.156028 -385.830342 -385.821101 -385.820157 -385.863580  35.545 -1875.534667 -1886.623379 -1897.292287 -1747.136913
70395    gdb_70396               CC12OC1CC2(C)C#N       2.39127    1.526490    1.337960   2.4124   75.80 -0.2687  0.0278  0.2966  1054.4665  0.145809 -401.938469 -401.929585 -401.928641 -401.971557  33.413 -1794.781162 -1805.204714 -1815.280626 -1672.666655
70396    gdb_70397               CC12OC1CC2(N)C#N       2.45213    1.527970    1.354090   3.0195   72.33 -0.2530  0.0182  0.2712  1028.5477  0.134950 -417.981423 -417.972736 -417.971792 -418.014305  32.903 -1673.131012 -1682.789003 -1692.271919 -1557.264612
70397    gdb_70398               CC12OC1CC2(O)C#C       2.47526    1.518010    1.337240   2.7603   74.24 -0.2452  0.0237  0.2689  1040.2111  0.132143 -421.751544 -421.742468 -421.741524 -421.784759  34.391 -1689.754980 -1699.169498 -1708.652414 -1574.457732
70398    gdb_70399               CC12OC1CC2(O)C#N       2.47038    1.535380    1.351970   1.8648   69.05 -0.2691  0.0038  0.2729  1013.4801  0.121795 -437.857262 -437.848556 -437.847612 -437.890279  32.331 -1607.489805 -1616.247321 -1625.137241 -1498.445684
70399    gdb_70400               NC1(CC2CC12O)C#N       2.46712    1.538730    1.334530   3.8359   72.62 -0.2644  0.0303  0.2947  1027.9872  0.135553 -417.977330 -417.968652 -417.967708 -418.010184  33.148 -1670.562617 -1680.226256 -1689.709172 -1554.678648
70400    gdb_70401               NC12CC1CC2(N)C#N       2.40918    1.544750    1.363830   3.7602   75.90 -0.2428  0.0247  0.2676  1037.3788  0.148528 -398.100819 -398.092133 -398.091189 -398.133504  33.865 -1735.782138 -1746.329309 -1756.405221 -1613.054555
70401    gdb_70402               NC12CC1CC2(O)C#N       2.46879    1.545000    1.356880   3.4420   72.83 -0.2303  0.0150  0.2453  1021.9255  0.135302 -417.978667 -417.969919 -417.968975 -418.011558  33.437 -1671.401597 -1681.021310 -1690.504226 -1555.540845
70402    gdb_70403               OC12CC1CC2(O)C#C       2.51094    1.517730    1.334080   0.8116   74.36 -0.2470  0.0337  0.2807  1035.0099  0.133028 -421.750554 -421.741683 -421.740738 -421.783430  34.487 -1689.133746 -1698.676903 -1708.159192 -1573.623772
70403    gdb_70404               OC12CC1CC2(O)C#N       2.51500    1.532900    1.348360   3.7230   69.10 -0.2730  0.0141  0.2871  1008.2720  0.122783 -437.856995 -437.848526 -437.847582 -437.889637  32.342 -1607.322260 -1616.228496 -1625.118416 -1498.042823
70404    gdb_70405               CC1(CC2CC12O)C=O       2.29077    1.491940    1.400510   3.5873   75.47 -0.2450 -0.0194  0.2256  1062.1983  0.156817 -423.003584 -422.994521 -422.993576 -423.037009  34.409 -1847.569729 -1858.769509 -1869.437790 -1719.033295
70405    gdb_70406               CC1(NC2CC12O)C=O       2.58890    1.453470    1.289970   2.7394   73.04 -0.2270 -0.0268  0.2002  1059.4358  0.145242 -439.040175 -439.031223 -439.030278 -439.073510  33.861 -1721.926739 -1732.306993 -1742.382277 -1599.711204
70406    gdb_70407               CC1(OC2CC12O)C=O       2.58704    1.500310    1.291750   3.2594   68.48 -0.2367 -0.0311  0.2056  1038.1436  0.132262 -458.921355 -458.912414 -458.911470 -458.954918  33.225 -1659.637058 -1669.135662 -1678.618578 -1544.302159
70407    gdb_70408               CC12CC1CC2(C)C=O       2.21545    1.499370    1.384850   2.4098   82.69 -0.2477 -0.0222  0.2254  1104.5147  0.180575 -387.080261 -387.070959 -387.070015 -387.113872  35.515 -2032.018469 -2044.846008 -2056.700908 -1890.483814
70408    gdb_70409               CC12CC1CC2(O)C=O       2.23222    1.563250    1.419400   2.9360   75.43 -0.2511 -0.0287  0.2224  1049.6788  0.156638 -423.008882 -422.999706 -422.998762 -423.042488  34.531 -1850.894271 -1862.023143 -1872.692051 -1722.471417
70409    gdb_70410               CC12CC1OC2(C)C=O       2.24853    1.574820    1.416860   3.4336   75.52 -0.2352 -0.0293  0.2059  1055.9731  0.155905 -422.995246 -422.986057 -422.985113 -423.028915  34.306 -1842.337559 -1853.458273 -1864.127181 -1713.954237
70410    gdb_70411               CC12CN1CC2(C)C=O       2.28133    1.504430    1.382680   3.4658   78.87 -0.2369 -0.0296  0.2073  1083.8965  0.168851 -403.117829 -403.108604 -403.107660 -403.151527  34.677 -1906.988556 -1918.975233 -1930.237137 -1771.885868
70411    gdb_70412               CC12CN1CC2(O)C=O       2.30893    1.561970    1.407690   2.5314   72.35 -0.2390 -0.0421  0.1969  1031.9941  0.145014 -439.044793 -439.035781 -439.034837 -439.078342  33.587 -1724.824576 -1735.167179 -1745.243091 -1602.743327
70412    gdb_70413               CC12NC1CC2(C)C=O       2.25045    1.500940    1.390320   2.1790   79.56 -0.2329 -0.0251  0.2077  1083.4060  0.169078 -403.122162 -403.112974 -403.112030 -403.155736  34.787 -1909.707552 -1921.717447 -1932.979351 -1774.527054
70413    gdb_70414               CC12NC1CC2(O)C=O       2.29029    1.578570    1.409810   2.8717   72.19 -0.2447 -0.0319  0.2128  1028.2164  0.145732 -439.053283 -439.044499 -439.043555 -439.086626  33.201 -1730.152127 -1740.637802 -1750.713714 -1607.941612
70414    gdb_70415               CC12OC1CC2(C)C=O       2.27013    1.496770    1.397690   1.1438   75.68 -0.2516 -0.0310  0.2206  1066.3689  0.156206 -423.008303 -422.999165 -422.998221 -423.041885  34.176 -1850.530944 -1861.683661 -1872.352569 -1722.093029
70415    gdb_70416               CC12OC1CC2(O)C=O       2.31224    1.564360    1.416890   1.4438   68.41 -0.2563 -0.0378  0.2185  1013.6089  0.132720 -458.936992 -458.928210 -458.927265 -458.970373  32.713 -1669.449416 -1679.047794 -1688.530083 -1554.000311
70416    gdb_70417               OC12CC1CC2(O)C=O       2.34279    1.521860    1.420230   2.5592   68.64 -0.2463 -0.0312  0.2150  1015.2780  0.133274 -458.930774 -458.922032 -458.921088 -458.963916  33.136 -1665.547565 -1675.171044 -1684.653960 -1549.948485
70417    gdb_70418                CC12CC1CC21CCC1       2.76230    1.411900    1.231040   0.3094   89.37 -0.2382  0.0870  0.3252  1161.9874  0.206327 -351.123278 -351.114658 -351.113714 -351.156097  34.601 -2195.345257 -2210.378490 -2223.419382 -2040.198676
70418    gdb_70419                CC12CC1CC21CCO1       2.76144    1.511670    1.296430   1.3216   82.26 -0.2345  0.0834  0.3179  1091.6456  0.182375 -387.051798 -387.043280 -387.042336 -387.084872  33.065 -2014.157680 -2027.477186 -2039.332086 -1872.286053
70419    gdb_70420                CC12CC1CC21COC1       2.75742    1.437770    1.244950   1.9998   81.75 -0.2416  0.0743  0.3159  1112.9989  0.182498 -387.041814 -387.033316 -387.032372 -387.075060  32.811 -2007.892631 -2021.224687 -2033.079587 -1866.128935
70420    gdb_70421                CC12CC1OC21CCC1       2.69765    1.535070    1.300010   1.6796   81.92 -0.2259  0.0770  0.3029  1090.2956  0.181982 -387.045999 -387.037594 -387.036650 -387.078653  33.324 -2010.518756 -2023.909170 -2035.764070 -1868.383575
70421    gdb_70422                CC12CC1OC21COC1       2.83932    1.483080    1.267930   2.5552   74.62 -0.2379  0.0732  0.3111  1066.6065  0.158133 -422.961924 -422.953655 -422.952711 -422.994818  31.544 -1821.427704 -1833.125726 -1843.794634 -1692.558063
70422    gdb_70423                CC12CN1CC21CCC1       2.86896    1.406050    1.232290   1.6882   85.42 -0.2230  0.0793  0.3023  1141.3851  0.194660 -367.162759 -367.154242 -367.153298 -367.195568  33.747 -2071.515768 -2085.724454 -2098.172350 -1922.740287
70423    gdb_70424                CC12CN1CC21CCO1       2.87204    1.502260    1.298410   2.7782   78.42 -0.2268  0.0759  0.3027  1071.4830  0.170710 -403.089978 -403.081601 -403.080657 -403.122938  32.199 -1889.511803 -1902.030607 -1913.292511 -1753.946013
70424    gdb_70425                CC12CN1CC21COC1       2.88186    1.422190    1.241320   0.9462   77.92 -0.2340  0.0646  0.2985  1094.6242  0.170857 -403.080679 -403.072313 -403.071369 -403.113778  31.940 -1883.676596 -1896.202304 -1907.464208 -1748.198031
70425    gdb_70426                CC12NC1CC21CCC1       2.64931    1.517080    1.290290   1.6633   85.92 -0.2187  0.0766  0.2953  1110.2446  0.194846 -367.163469 -367.154971 -367.154027 -367.196176  33.913 -2071.961299 -2086.181908 -2098.629804 -1923.121812
70426    gdb_70427                CC12NC1CC21CCO1       2.79171    1.523560    1.303310   0.8774   78.84 -0.2233  0.0784  0.3017  1069.9071  0.170890 -403.091429 -403.083025 -403.082081 -403.124434  32.374 -1890.422318 -1902.924180 -1914.186084 -1754.884767
70427    gdb_70428                CC12NC1CC21COC1       2.77610    1.464730    1.260520   2.8436   78.51 -0.2276  0.0736  0.3012  1086.0496  0.171012 -403.082112 -403.073730 -403.072786 -403.115230  32.114 -1884.575817 -1897.091484 -1908.353388 -1749.109174
70428    gdb_70429                CC12OC1CC21CCC1       2.67433    1.527920    1.292880   1.8025   81.88 -0.2414  0.0799  0.3213  1091.3347  0.181965 -387.049689 -387.041229 -387.040285 -387.082439  33.303 -2012.834264 -2026.190165 -2038.045066 -1870.759324
70429    gdb_70430                CC12OC1CC21CCO1       2.81435    1.528960    1.303880   0.7447   74.83 -0.2348  0.0755  0.3102  1052.9487  0.158008 -422.976361 -422.967995 -422.967051 -423.009426  31.743 -1830.487051 -1842.124206 -1852.793114 -1701.724714
70430    gdb_70431                CC12OC1CC21COC1       2.80386    1.474330    1.261900   2.2158   74.55 -0.2430  0.0746  0.3176  1067.5156  0.158099 -422.967478 -422.959138 -422.958193 -423.000616  31.504 -1824.912889 -1836.566358 -1847.234639 -1696.196360
70431    gdb_70432                OC12CC1CC21CCC1       2.84764    1.420160    1.243230   1.3382   82.17 -0.2285  0.0726  0.3011  1114.8136  0.182875 -387.047832 -387.039550 -387.038606 -387.080375  33.311 -2011.668980 -2025.136578 -2036.991478 -1869.464145
70432    gdb_70433                OC12CC1CC21CCO1       2.88351    1.540610    1.320290   1.5540   75.17 -0.2274  0.0686  0.2961  1037.9544  0.159242 -422.977558 -422.969557 -422.968613 -423.010131  31.435 -1831.238179 -1843.104375 -1853.773283 -1702.167108
70433    gdb_70434                OC12CC1CC21COC1       2.86009    1.444420    1.255670   2.1800   74.69 -0.2402  0.0605  0.3007  1067.1886  0.159076 -422.965458 -422.957355 -422.956411 -422.998196  31.473 -1823.645320 -1835.447510 -1846.116418 -1694.677788
70434    gdb_70435                OC12CC1NC21COC1       2.89695    1.476670    1.269850   2.5502   71.18 -0.2176  0.0560  0.2736  1040.0929  0.147339 -438.999946 -438.991944 -438.991000 -439.032510  31.033 -1696.682680 -1707.659067 -1717.734979 -1573.983335
70435    gdb_70436                OC12CC1OC21CCC1       2.78110    1.552770    1.321190   1.2242   74.84 -0.2237  0.0582  0.2820  1040.8872  0.158498 -422.968302 -422.960276 -422.959332 -423.000570  32.009 -1825.429956 -1837.280464 -1847.949372 -1696.167495
70436    gdb_70437                OC12CC1OC21COC1       2.94286    1.485680    1.278910   1.9976   67.60 -0.2352  0.0540  0.2892  1021.6454  0.134576 -458.883110 -458.875225 -458.874281 -458.915553  30.262 -1635.637977 -1645.799230 -1655.282146 -1519.600267
70437    gdb_70438                CC12CC1CC2C1CC1       2.81961    1.206430    1.004390   0.2479   89.94 -0.2409  0.0884  0.3293  1307.8599  0.206146 -351.119124 -351.110202 -351.109258 -351.152701  35.126 -2192.738584 -2207.582310 -2220.623202 -2038.067656
70438    gdb_70439                CC12CC1CC2C1CO1       3.01429    1.243650    1.140550   1.8013   82.18 -0.2397  0.0884  0.3281  1193.5524  0.182384 -387.041951 -387.033362 -387.032418 -387.075122  33.239 -2007.978599 -2021.253552 -2033.108452 -1866.167840
70439    gdb_70440                CC12CC1CC2N1CC1       2.60884    1.408290    1.201800   1.3197   85.95 -0.2202  0.0803  0.3005  1163.0740  0.194399 -367.151002 -367.142261 -367.141317 -367.184384  34.156 -2064.138145 -2078.206269 -2090.654165 -1915.722226
70440    gdb_70441                CC12CC1OC2C1CC1       2.60266    1.390160    1.191340   1.6917   81.48 -0.2276  0.0719  0.2994  1159.6122  0.181883 -387.034324 -387.025616 -387.024672 -387.067786  33.690 -2003.192588 -2016.392867 -2028.247767 -1861.564434
70441    gdb_70442                CC12CC1OC2C1CN1       3.20978    1.246450    1.145000   2.3314   78.40 -0.2382  0.0731  0.3113  1171.9581  0.171153 -403.077484 -403.069032 -403.068088 -403.110537  32.454 -1881.671705 -1894.143447 -1905.405351 -1746.164274
70442    gdb_70443                CC12CC1OC2C1CO1       3.09999    1.300210    1.200220   1.9366   75.20 -0.2331  0.0722  0.3054  1127.5987  0.158233 -422.958737 -422.950424 -422.949480 -422.991657  31.700 -1819.427833 -1831.098245 -1841.767153 -1690.574507
70443    gdb_70444                CC12NC1CC2C1CO1       2.94963    1.218620    1.014110   3.1720   79.35 -0.2250  0.0731  0.2981  1236.9520  0.170799 -403.082658 -403.074100 -403.073156 -403.116082  32.646 -1884.918437 -1897.323662 -1908.585566 -1749.643812
70444    gdb_70445                CC12NC1CC2N1CC1       2.60241    1.469930    1.234100   2.3917   82.72 -0.2091  0.0722  0.2813  1124.9799  0.183023 -383.191879 -383.183280 -383.182336 -383.225285  33.385 -1941.184659 -1954.452709 -1966.307609 -1799.161174
70445    gdb_70446                CC12OC1CC2C1CC1       2.89044    1.240720    1.018020   1.7071   82.72 -0.2409  0.0878  0.3286  1257.1149  0.181815 -387.046896 -387.038147 -387.037203 -387.080440  33.746 -2011.081631 -2024.256183 -2036.111083 -1869.504933
70446    gdb_70447                CC12OC1CC2C1CO1       2.98566    1.231140    1.017400   2.3824   75.42 -0.2469  0.0787  0.3256  1215.0044  0.157911 -422.968613 -422.960117 -422.959173 -423.002044  31.993 -1825.625111 -1837.180690 -1847.849598 -1697.092443
70447    gdb_70448                CC12OC1CC2N1CC1       2.62958    1.498000    1.247210   1.6969   78.76 -0.2181  0.0789  0.2970  1099.8708  0.170156 -403.078172 -403.069657 -403.068713 -403.111340  32.759 -1882.103431 -1894.535640 -1905.797544 -1746.668164
70448    gdb_70449                OC12CC1CC2C1CC1       2.90892    1.212100    1.008950   1.3204   82.76 -0.2281  0.0755  0.3036  1260.8498  0.182563 -387.042671 -387.034083 -387.033139 -387.076055  33.861 -2008.430406 -2021.705986 -2033.560886 -1866.753306
70449    gdb_70450                OC12CC1CC2C1CO1       3.08049    1.247690    1.147150   0.9950   74.68 -0.2401  0.0776  0.3177  1143.9434  0.158778 -422.964955 -422.956635 -422.955691 -422.997881  32.111 -1823.329683 -1834.995703 -1845.664611 -1694.480123
70450    gdb_70451                OC12CC1CC2N1CC1       2.68571    1.423630    1.215740   1.7123   78.69 -0.2176  0.0635  0.2811  1114.0179  0.170713 -403.074408 -403.065886 -403.064942 -403.107598  33.075 -1879.741488 -1892.169303 -1903.431207 -1744.320025
70451    gdb_70452                OC12CC1OC2C1CC1       2.66503    1.418150    1.213700   1.2404   74.48 -0.2241  0.0603  0.2844  1104.7686  0.158514 -422.956244 -422.947977 -422.947033 -422.989221  32.302 -1817.863453 -1829.562730 -1840.231638 -1689.045895
70452    gdb_70453                OC12CC1OC2C1CN1       3.27296    1.252880    1.154010   2.5585   71.16 -0.2331  0.0569  0.2901  1120.4746  0.147608 -438.998407 -438.990367 -438.989422 -439.031015  31.149 -1695.716943 -1706.669485 -1716.744770 -1573.045209
70453    gdb_70454                OC12CC1OC2C1CO1       3.16647    1.308060    1.211180   1.3482   67.82 -0.2326  0.0661  0.2987  1075.9194  0.134622 -458.880137 -458.872154 -458.871210 -458.912720  30.535 -1633.772392 -1643.872150 -1653.355066 -1517.822534
70454    gdb_70455                 CC12CC1CC2CC#C       3.38249    1.001420    0.897510   0.9849   88.59 -0.2426  0.0593  0.3019  1381.5452  0.181170 -349.899558 -349.890267 -349.889323 -349.933608  35.710 -2055.301563 -2068.136632 -2079.991532 -1914.298408
70455    gdb_70456                 CC12CC1CC2CC#N       3.38383    1.002910    0.897990   4.3476   83.48 -0.2608  0.0392  0.2999  1352.1484  0.170989 -366.008779 -365.999866 -365.998922 -366.042671  33.575 -1975.234552 -1987.417639 -1998.679543 -1840.509625
70456    gdb_70457                 CC12CC1CN2CC#N       3.46721    1.060420    0.943730   4.6030   80.60 -0.2310  0.0266  0.2575  1287.3393  0.158782 -382.039145 -382.030362 -382.029418 -382.072901  32.862 -1845.685319 -1857.060802 -1867.729710 -1717.252425
70457    gdb_70458                 CC12CC1OC2CC#C       2.78412    1.247830    1.007230   1.5531   80.27 -0.2351  0.0472  0.2823  1226.7202  0.157003 -385.817706 -385.808690 -385.807745 -385.851548  34.205 -1867.605463 -1878.835365 -1889.503645 -1739.586725
70458    gdb_70459                 CC12CC1OC2CC#N       2.79347    1.251250    1.011560   3.0739   75.42 -0.2495  0.0264  0.2758  1198.9591  0.146684 -401.925712 -401.917039 -401.916094 -401.959487  32.150 -1786.776029 -1797.331986 -1807.407270 -1665.092621
70459    gdb_70460                 CC12CN1CC2CC#N       3.54165    0.996540    0.898820   3.7223   79.51 -0.2452  0.0315  0.2767  1331.8577  0.159355 -382.046676 -382.037888 -382.036944 -382.080532  32.697 -1850.411089 -1861.783435 -1872.452343 -1722.040946
70460    gdb_70461                 CC12NC1CC2CC#N       3.48456    1.019280    0.912640   5.4696   80.26 -0.2386  0.0426  0.2812  1317.5832  0.159596 -382.050901 -382.042155 -382.041211 -382.084602  32.782 -1853.062315 -1864.461016 -1875.129924 -1724.594907
70461    gdb_70462                 CC12OC1CC2CC#C       3.54561    1.024390    0.912050   1.9102   81.18 -0.2452  0.0573  0.3025  1326.4944  0.156790 -385.827122 -385.818014 -385.817070 -385.861088  34.332 -1873.514088 -1884.686258 -1895.355166 -1745.573161
70462    gdb_70463                 CC12OC1CC2CC#N       3.54610    1.028180    0.915640   4.3159   76.16 -0.2638  0.0371  0.3009  1294.8240  0.146627 -401.936145 -401.927434 -401.926490 -401.969905  32.168 -1793.322831 -1803.854942 -1813.930854 -1671.630010
70463    gdb_70464                 OC12CC1CC2CC#C       3.50639    0.997450    0.896320   1.2561   81.14 -0.2429  0.0554  0.2983  1336.3417  0.157431 -385.822333 -385.813282 -385.812338 -385.856182  34.628 -1870.508948 -1881.716886 -1892.385794 -1742.494602
70464    gdb_70465                 OC12CC1CC2CC#N       3.50806    0.999180    0.896740   4.3599   76.16 -0.2601  0.0361  0.2961  1306.9256  0.147165 -401.931265 -401.922577 -401.921633 -401.964997  32.516 -1790.260587 -1800.807130 -1810.883042 -1668.550196
70465    gdb_70466                 OC12CC1NC2CC#N       3.60188    1.011280    0.905380   4.7090   73.04 -0.2295  0.0361  0.2656  1281.1910  0.135743 -417.965263 -417.956736 -417.955792 -417.998769  31.895 -1662.990466 -1672.748859 -1682.231775 -1547.515633
70466    gdb_70467                 OC12CC1OC2CC#C       3.72245    1.013630    0.915180   2.5523   74.35 -0.2356  0.0511  0.2867  1287.7495  0.133155 -421.736751 -421.727980 -421.727035 -421.770355  33.170 -1680.472240 -1690.078147 -1699.560436 -1565.419092
70467    gdb_70468                 OC12CC1OC2CC#N       3.73891    1.014550    0.915710   5.7184   69.35 -0.2500  0.0305  0.2804  1258.6395  0.122921 -437.844457 -437.836064 -437.835119 -437.877905  31.047 -1599.454553 -1608.408478 -1617.297771 -1490.680887
70468    gdb_70469                 CC12CC1CC2CC=O       3.28580    0.968060    0.869170   3.0398   83.74 -0.2441 -0.0186  0.2254  1405.2072  0.180974 -387.077212 -387.067892 -387.066948 -387.112126  34.502 -2030.105194 -2042.921438 -2054.776338 -1889.388183
70469    gdb_70470                 CC12CC1CC2NC=O       2.97703    1.090820    0.964510   3.6354   81.34 -0.2470  0.0321  0.2790  1302.6432  0.170867 -403.153414 -403.144355 -403.143411 -403.188041  33.719 -1929.318464 -1941.409307 -1952.671211 -1794.798732
70470    gdb_70471                 CC12CC1CC2OC=N       3.20799    1.021450    0.910860   3.4750   82.64 -0.2537  0.0265  0.2801  1364.7699  0.170188 -403.122654 -403.113539 -403.112595 -403.157394  33.605 -1910.016287 -1922.071990 -1933.333894 -1775.567463
70471    gdb_70472                 CC12CC1CC2OC=O       3.10171    1.037600    0.912180   4.2442   77.81 -0.2646  0.0116  0.2762  1332.5310  0.157921 -423.026548 -423.017623 -423.016679 -423.061145  32.627 -1861.979845 -1873.266222 -1883.935130 -1734.178852
70472    gdb_70473                 CC12CC1CN2CC=O       3.38442    0.983770    0.883410   3.1456   80.59 -0.2216 -0.0228  0.1989  1371.4980  0.168806 -403.111425 -403.102230 -403.101286 -403.146076  33.862 -1902.969988 -1914.975490 -1926.237394 -1768.465317
70473    gdb_70474                 CC12CC1OC2CC=O       3.47740    0.966160    0.863200   3.7637   76.62 -0.2429 -0.0217  0.2212  1377.4060  0.156777 -422.994379 -422.985265 -422.984321 -423.029194  33.118 -1841.793508 -1852.961286 -1863.630194 -1714.129312
70474    gdb_70475                 CC12CN1CC2CC=O       3.43801    0.959310    0.865530   2.6023   79.80 -0.2360 -0.0258  0.2102  1388.5874  0.169428 -403.115774 -403.106594 -403.105650 -403.150608  33.601 -1905.699025 -1917.713940 -1928.975844 -1771.309187
70475    gdb_70476                 CC12CN1CC2NC=O       3.09910    1.082280    0.962480   3.4236   77.48 -0.2420  0.0240  0.2660  1283.7328  0.159351 -419.191392 -419.182498 -419.181554 -419.225696  32.778 -1804.545829 -1815.851031 -1826.519939 -1676.200786
70476    gdb_70477                 CC12CN1CC2OC=N       3.34670    1.009220    0.905540   2.4693   78.89 -0.2448  0.0207  0.2655  1349.7347  0.158408 -419.160450 -419.151415 -419.150470 -419.195668  32.781 -1785.129446 -1796.346169 -1807.014449 -1657.357946
70477    gdb_70478                 CC12CN1CC2OC=O       3.26336    1.021670    0.907160   2.5927   74.02 -0.2520  0.0034  0.2554  1317.2510  0.146237 -439.063900 -439.055102 -439.054158 -439.098360  31.767 -1736.814390 -1747.291280 -1757.367192 -1615.304802
70478    gdb_70479                 CC12NC1CC2CC=O       3.31163    0.959840    0.851520   4.0291   80.84 -0.2321 -0.0139  0.2182  1401.8612  0.169636 -403.118529 -403.109371 -403.108427 -403.153176  33.735 -1907.427812 -1919.456532 -1930.718436 -1772.920630
70479    gdb_70480                 CC12NC1CC2NC=O       3.01525    1.110820    0.980870   4.0054   78.10 -0.2351  0.0355  0.2706  1269.0672  0.159749 -419.196666 -419.187880 -419.186936 -419.230719  32.696 -1807.855312 -1819.228285 -1829.897193 -1679.352763
70480    gdb_70481                 CC12NC1CC2OC=N       3.26722    1.026170    0.903870   4.8007   79.49 -0.2316  0.0275  0.2591  1349.1424  0.158576 -419.158772 -419.149781 -419.148837 -419.193467  32.903 -1784.076485 -1795.320819 -1805.989727 -1655.976798
70481    gdb_70482                 CC12NC1CC2OC=O       2.83456    1.174420    1.067010   5.7841   73.15 -0.2421  0.0157  0.2578  1202.0250  0.146880 -439.062597 -439.053933 -439.052988 -439.096250  31.860 -1735.996746 -1746.557722 -1756.633007 -1613.980758
70482    gdb_70483                 CC12OC1CC2CC=O       3.35794    0.967110    0.853770   3.0432   76.73 -0.2461 -0.0195  0.2266  1379.1391  0.156683 -423.004252 -422.995127 -422.994183 -423.038964  33.119 -1847.988905 -1859.149780 -1869.818688 -1720.260075
70483    gdb_70484                 CC12OC1CC2NC=O       3.05501    1.118040    0.981550   2.6559   74.14 -0.2455  0.0289  0.2743  1248.8108  0.146796 -439.081105 -439.072370 -439.071426 -439.115173  32.096 -1747.610682 -1758.127106 -1768.203018 -1625.855111
70484    gdb_70485                 CC12OC1CC2OC=N       3.30265    1.035430    0.906870   4.8290   75.53 -0.2511  0.0225  0.2736  1326.5735  0.145660 -439.044115 -439.035180 -439.034235 -439.078841  32.257 -1724.399125 -1734.790046 -1744.865331 -1603.056454
70485    gdb_70486                 CC12OC1CC2OC=O       3.22680    1.047400    0.908810   5.0629   70.72 -0.2612  0.0056  0.2668  1294.7167  0.133459 -458.947795 -458.939073 -458.938129 -458.982182  31.238 -1676.228396 -1685.864424 -1695.347340 -1561.410564
70486    gdb_70487                 OC12CC1CC2CC=O       3.38963    0.963980    0.868070   2.5067   76.52 -0.2431 -0.0205  0.2226  1358.8445  0.157288 -423.000164 -422.991088 -422.990144 -423.034880  33.409 -1845.423648 -1856.615271 -1867.284179 -1717.697328
70487    gdb_70488                 OC12CC1CC2NC=O       2.68225    1.531060    1.186410   4.1487   72.39 -0.2369  0.0159  0.2528  1068.2494  0.147971 -439.080246 -439.071999 -439.071055 -439.113135  31.734 -1747.071652 -1757.894300 -1767.970212 -1624.576248
70488    gdb_70489                 OC12CC1CC2OC=N       3.33306    1.014720    0.908050   2.1131   75.24 -0.2542  0.0243  0.2786  1323.0641  0.146574 -439.045621 -439.036833 -439.035889 -439.080029  32.433 -1725.344153 -1735.827318 -1745.903230 -1603.801935
70489    gdb_70490                 OC12CC1CC2OC=O       3.24052    1.028530    0.908780   3.1839   70.56 -0.2629  0.0090  0.2719  1292.9911  0.134323 -458.949224 -458.940629 -458.939685 -458.983407  31.448 -1677.125107 -1686.840828 -1696.323744 -1562.179263
70490    gdb_70491                 OC12CC1OC2CC=O       3.61332    0.957990    0.860450   3.7889   69.48 -0.2422 -0.0242  0.2180  1334.0242  0.133118 -458.915176 -458.906385 -458.905440 -458.949664  31.955 -1655.759680 -1665.352410 -1674.834699 -1541.005227
70491    gdb_70492                CC12CC1CC=C2C#C       2.64593    1.508960    1.115810   0.6885   90.40 -0.2188 -0.0169  0.2019  1138.6238  0.158592 -348.732951 -348.724447 -348.723502 -348.765546  33.562 -1951.096791 -1962.648604 -1973.316885 -1822.551572
70492    gdb_70493                CC12CC1CC=C2C#N       2.63765    1.519380    1.119730   4.4470   83.88 -0.2489 -0.0412  0.2077  1113.0714  0.148489 -364.839105 -364.830992 -364.830048 -364.871530  31.327 -1869.105210 -1880.013199 -1890.089111 -1746.830689
70493    gdb_70494                CC12CN1CC=C2C#C       2.76463    1.505790    1.132520   0.9876   86.85 -0.2192 -0.0255  0.1937  1110.0780  0.146787 -364.770211 -364.761846 -364.760902 -364.802725  32.672 -1825.873605 -1836.623462 -1846.699374 -1703.654932
70494    gdb_70495                CC12CN1CC=C2C#N       2.75556    1.515080    1.136560   3.3087   80.47 -0.2415 -0.0505  0.1910  1084.7827  0.136623 -380.875185 -380.867206 -380.866261 -380.907529  30.467 -1743.141563 -1753.244458 -1762.726747 -1627.193588
70495    gdb_70496                CC12NC1CC=C2C#C       2.70638    1.524200    1.111470   1.7757   86.99 -0.2235 -0.0196  0.2038  1119.3417  0.147152 -364.773534 -364.765182 -364.764238 -364.806025  32.754 -1827.958817 -1838.716832 -1848.792744 -1705.725712
70496    gdb_70497                CC12NC1CC=C2C#N       2.69871    1.535020    1.115240   4.8763   80.46 -0.2505 -0.0442  0.2063  1093.7463  0.137020 -380.879506 -380.871543 -380.870598 -380.911828  30.526 -1745.853030 -1755.965965 -1765.448253 -1629.891249
70497    gdb_70498                CC12OC1CC=C2C#C       2.74971    1.535800    1.108820   1.8078   82.95 -0.2306 -0.0291  0.2015  1102.2360  0.134239 -384.659081 -384.650777 -384.649833 -384.691599  32.130 -1768.409468 -1778.309050 -1787.791966 -1652.930870
70498    gdb_70499                CC12OC1CC=C2C#N       2.74117    1.546770    1.112290   4.5057   76.49 -0.2651 -0.0541  0.2109  1076.8948  0.124062 -400.764116 -400.756196 -400.755252 -400.796468  29.925 -1685.715705 -1694.967070 -1703.856990 -1576.510313
70499    gdb_70500                OC12CC1CC=C2C#C       2.73401    1.524210    1.131880   1.0641   83.29 -0.2241 -0.0220  0.2021  1091.1572  0.134828 -384.655305 -384.647056 -384.646112 -384.687691  32.433 -1766.039994 -1775.974089 -1785.457005 -1650.478564
70500    gdb_70501                OC12CC1CC=C2C#N       2.71946    1.532710    1.133670   4.0928   76.77 -0.2535 -0.0454  0.2081  1067.4872  0.124786 -400.760780 -400.752982 -400.752038 -400.792899  30.140 -1683.622335 -1692.950256 -1701.840176 -1574.270734
70501    gdb_70502                CC12CC1CC=C2C=O       2.59283    1.552400    1.132610   3.2701   83.61 -0.2426 -0.0546  0.1879  1116.9036  0.159251 -385.911352 -385.903093 -385.902148 -385.943912  31.965 -1926.369171 -1938.074097 -1948.742377 -1797.545966
70502    gdb_70503                CC12CC1NC=C2C=O       2.66435    1.567260    1.137450   5.3196   82.15 -0.2038 -0.0283  0.1756  1088.8651  0.147938 -401.964563 -401.956264 -401.955320 -401.997087  31.919 -1811.155381 -1821.946026 -1832.021938 -1688.686960
70503    gdb_70504                CC12CN1CC=C2C=O       2.69350    1.556260    1.151130   2.8351   80.05 -0.2326 -0.0633  0.1692  1087.3519  0.147336 -401.948023 -401.939873 -401.938928 -401.980539  31.144 -1800.776382 -1811.660526 -1821.735811 -1678.302941
70504    gdb_70505                CC12NC1CC=C2C=O       2.65634    1.570340    1.128170   3.4203   80.11 -0.2369 -0.0562  0.1806  1097.0169  0.147750 -401.952376 -401.944235 -401.943291 -401.984903  31.191 -1803.507929 -1814.397720 -1824.473632 -1681.041390
70505    gdb_70506                CC12OC1CC=C2C=O       2.70023    1.579990    1.124030   3.8049   76.13 -0.2516 -0.0640  0.1876  1081.1148  0.134760 -421.837074 -421.828960 -421.828016 -421.869668  30.610 -1743.425825 -1753.444006 -1762.926922 -1627.738893
70506    gdb_70507                OC12CC1CC=C2C=O       2.73696    1.595480    1.167500   3.4438   76.61 -0.2364 -0.0674  0.1690  1055.1806  0.135781 -421.836802 -421.829038 -421.828094 -421.868811  30.458 -1743.255143 -1753.492952 -1762.975868 -1627.201118
70507    gdb_70508                OC12CC1NC=C2C=O       2.83933    1.619960    1.173260   5.6045   75.38 -0.2119 -0.0395  0.1724  1024.2502  0.124342 -437.891754 -437.883885 -437.882941 -437.923879  30.400 -1629.133846 -1638.416586 -1647.306506 -1519.529986
70508    gdb_70509                CC12CC1CC=CC2=O       2.33767    1.878580    1.217650   3.6443   81.96 -0.2340 -0.0424  0.1917  1058.8290  0.160256 -385.925504 -385.917451 -385.916507 -385.957765  31.647 -1935.249679 -1947.083871 -1957.752779 -1806.238848
70509    gdb_70510                CC12CC1NC=CC2=O       2.38023    1.922130    1.238860   5.2925   79.19 -0.2072 -0.0220  0.1852  1025.1712  0.149074 -401.979015 -401.970995 -401.970051 -402.011133  31.516 -1820.224141 -1831.189861 -1841.265773 -1697.500951
70510    gdb_70511                CC12CN1CC=CC2=O       2.35603    1.951490    1.250370   3.1277   78.89 -0.2323 -0.0518  0.1805  1023.8291  0.148191 -401.958474 -401.950519 -401.949574 -401.990693  30.908 -1807.334479 -1818.340987 -1828.416271 -1684.674667
70511    gdb_70512                CC12NC1CC=CC2=O       2.38023    1.905770    1.215870   3.7015   78.55 -0.2336 -0.0459  0.1877  1039.8887  0.148809 -401.966769 -401.958874 -401.957930 -401.998909  30.838 -1812.539666 -1823.583825 -1833.659737 -1689.830281
70512    gdb_70513                CC12OC1CC=CC2=O       2.42300    1.921340    1.217360   3.6519   74.96 -0.2442 -0.0562  0.1880  1022.3395  0.135891 -421.851101 -421.843239 -421.842295 -421.883296  30.206 -1752.227894 -1762.404207 -1771.887123 -1636.290586
70513    gdb_70514                OC12CC1CC=CC2=O       2.41244    1.917420    1.242550   3.6038   75.39 -0.2415 -0.0546  0.1869  1003.5991  0.136771 -421.852625 -421.845109 -421.844165 -421.884283  30.072 -1753.184217 -1763.577649 -1773.060565 -1636.909937
70514    gdb_70515                OC12CC1NC=CC2=O       2.47749    1.960390    1.260840   5.2631   72.51 -0.2177 -0.0320  0.1857   970.6124  0.125579 -437.907747 -437.900287 -437.899343 -437.939259  29.847 -1639.169597 -1648.708989 -1657.598909 -1529.181075
70515    gdb_70516                CC12CC1CC=CC=C2       2.73195    1.570730    1.185000   0.5169   90.89 -0.2041 -0.0194  0.1848  1122.7578  0.184311 -349.959976 -349.951768 -349.950824 -349.992302  33.051 -2093.214402 -2106.729063 -2118.583963 -1951.129421
70516    gdb_70517                CC12NC1CC=CC=C2       2.77563    1.598680    1.186480   1.6399   87.42 -0.2061 -0.0207  0.1853  1102.8703  0.172745 -366.001324 -365.993205 -365.992261 -366.033791  32.270 -1970.556473 -1983.237802 -1994.499706 -1834.937345
70517    gdb_70518                CC12OC1CC=CC=C2       2.63604    1.628620    1.222310   1.7666   82.92 -0.2294 -0.0299  0.1995  1074.9980  0.159957 -385.888606 -385.880640 -385.879695 -385.920673  31.622 -1912.095852 -1923.984637 -1934.652918 -1782.963285
70518    gdb_70519                OC12CC1CC=CC=C2       2.76502    1.595310    1.200140   1.1357   83.29 -0.2083 -0.0231  0.1852  1068.6392  0.160493 -385.884453 -385.876558 -385.875614 -385.916418  31.948 -1909.489807 -1921.423145 -1932.092053 -1780.293234
70519    gdb_70520                 CC12CC1CC=CCC2       2.33949    1.622710    1.187550   0.2074   90.05 -0.2317  0.0273  0.2590  1158.7876  0.207892 -351.160873 -351.152408 -351.151464 -351.193241  34.602 -2218.936457 -2234.066954 -2247.107846 -2063.506871
70520    gdb_70521                 CC12CC1CC=CCO2       2.42846    1.724780    1.253210   1.0526   83.30 -0.2344  0.0222  0.2566  1088.1949  0.183508 -387.080599 -387.072357 -387.071413 -387.112832  33.224 -2032.230567 -2045.723266 -2057.578166 -1889.831205
70521    gdb_70522                 CC12CC1CN=COC2       2.49018    1.706640    1.254810   2.2947   78.53 -0.2365  0.0218  0.2583  1063.4361  0.172963 -403.144061 -403.135994 -403.135049 -403.176228  31.878 -1923.449372 -1936.162704 -1947.423981 -1787.385968
70522    gdb_70523                 CC12CC1OC=NCC2       2.53565    1.679490    1.219740   2.1587   79.36 -0.2358  0.0233  0.2591  1077.9431  0.172151 -403.142102 -403.133914 -403.132970 -403.174495  32.215 -1922.220082 -1934.857486 -1946.119390 -1786.298495
70523    gdb_70524                 CC12CCC=CCC1O2       2.65636    1.547310    1.149620   1.6575   83.60 -0.2371  0.0295  0.2666  1143.8188  0.183434 -387.092010 -387.083537 -387.082593 -387.124893  33.249 -2039.391072 -2052.738816 -2064.593716 -1897.399591
70524    gdb_70525                 CC12COC=NCC1N2       2.53856    1.707490    1.250070   1.4200   74.72 -0.2377  0.0114  0.2491  1044.3414  0.161475 -419.184593 -419.176606 -419.175662 -419.216796  31.111 -1800.279395 -1812.153748 -1822.822656 -1670.615956
70525    gdb_70526                 CC12COC=NCC1O2       2.59043    1.702490    1.241400   1.3725   71.20 -0.2455  0.0132  0.2586  1032.4918  0.148458 -439.069855 -439.061902 -439.060957 -439.102112  30.565 -1740.551206 -1751.558342 -1761.633626 -1617.659216
70526    gdb_70527                 OC12CC1CC=CCC2       2.39219    1.661440    1.202600   1.3734   83.23 -0.2324  0.0270  0.2594  1106.8156  0.184120 -387.086816 -387.078632 -387.077688 -387.118932  33.461 -2036.131791 -2049.660885 -2061.515785 -1893.659010
70527    gdb_70528                 OC12CC1CN=COC2       2.56406    1.726340    1.257500   1.0084   71.43 -0.2418  0.0145  0.2563  1017.1679  0.149228 -439.068187 -439.060437 -439.059493 -439.100075  30.687 -1739.504521 -1750.639041 -1760.714953 -1616.380980
70528    gdb_70529                 OC12CC1OC=NCC2       2.57820    1.723350    1.243130   2.7277   72.46 -0.2375  0.0221  0.2596  1023.7917  0.148361 -439.066720 -439.058838 -439.057894 -439.098779  31.070 -1738.583966 -1749.635654 -1759.711566 -1615.567729
70529    gdb_70530               CC12CC(=N)OCC1N2       2.80969    1.506810    1.159280   2.7415   76.77 -0.2525  0.0215  0.2740  1101.7631  0.160861 -419.207042 -419.198867 -419.197923 -419.239670  31.650 -1814.366345 -1826.122726 -1836.791634 -1684.969597
70530    gdb_70531               CC12CC(=N)OCC1O2       2.71903    1.539960    1.144650   2.1191   72.53 -0.2584  0.0245  0.2829  1088.0965  0.148071 -439.087829 -439.079811 -439.078866 -439.120357  30.989 -1751.830053 -1762.796400 -1772.871685 -1629.108118
70531    gdb_70532               CC12CC(=O)CCC1N2       2.59625    1.474100    1.162050   2.7644   78.55 -0.2418 -0.0207  0.2211  1130.5568  0.172171 -403.164688 -403.156284 -403.155340 -403.197719  32.526 -1936.393000 -1948.894862 -1960.156766 -1800.871764
70532    gdb_70533               CC12CC(=O)CCC1O2       2.60143    1.466180    1.098820   2.1709   74.41 -0.2396 -0.0164  0.2231  1137.4064  0.158687 -423.048891 -423.040512 -423.039568 -423.082288  32.200 -1876.000279 -1887.629276 -1898.298184 -1747.446275
70533    gdb_70534               CC12CC(=O)NCC1N2       2.75866    1.480980    1.119680   3.1883   75.62 -0.2439  0.0253  0.2692  1119.4683  0.161394 -419.236916 -419.228674 -419.227730 -419.269608  31.891 -1833.112549 -1844.826887 -1855.495795 -1703.755961
70534    gdb_70535               CC12CC(=O)NCC1O2       2.79165    1.499860    1.121880   4.2138   72.19 -0.2417  0.0336  0.2753  1103.4859  0.148373 -439.122014 -439.113783 -439.112839 -439.154835  31.332 -1773.281448 -1784.114136 -1794.190048 -1650.743373
70535    gdb_70536               CC12CC(=O)OCC1N2       2.83231    1.496780    1.149070   3.6325   71.71 -0.2584  0.0047  0.2630  1087.4894  0.148572 -439.108314 -439.100267 -439.099323 -439.140862  30.786 -1764.684575 -1775.632724 -1785.708636 -1641.975190
70536    gdb_70537               CC12CC(=O)OCC1O2       2.75397    1.520100    1.135090   3.0641   67.50 -0.2629  0.0084  0.2712  1075.0406  0.135738 -458.988716 -458.980795 -458.979851 -459.021283  30.142 -1701.906692 -1712.045355 -1721.528271 -1585.946794
70537    gdb_70538               CC12CC1CCC(=N)O2       2.55656    1.569720    1.195210   3.2664   80.41 -0.2468  0.0332  0.2801  1110.8708  0.172000 -403.164016 -403.155747 -403.154803 -403.196734  32.614 -1935.971314 -1948.557890 -1959.819794 -1800.253668
70538    gdb_70539               CC12CC1CCC(=O)C2       2.55349    1.445840    1.156520   2.9894   82.04 -0.2349 -0.0106  0.2243  1156.7273  0.183370 -387.119876 -387.111301 -387.110356 -387.153174  33.419 -2056.877238 -2070.160976 -2082.015249 -1915.146173
70539    gdb_70540               CC12CC1CCC(=O)N2       2.58768    1.497250    1.150720   3.8212   79.44 -0.2317  0.0362  0.2679  1131.9294  0.172687 -403.192877 -403.184594 -403.183649 -403.225531  32.764 -1954.081851 -1966.659642 -1977.920918 -1818.324044
70540    gdb_70541               CC12CC1CCC(=O)O2       2.56834    1.571480    1.192910   4.3218   75.33 -0.2524  0.0168  0.2692  1092.5956  0.159737 -423.065440 -423.057304 -423.056359 -423.098019  31.735 -1886.384925 -1898.166407 -1908.834687 -1757.317619
70541    gdb_70542               CC12CC1CNC(=O)C2       2.61195    1.506710    1.134850   3.7654   78.44 -0.2295  0.0360  0.2655  1129.5346  0.172779 -403.187215 -403.178900 -403.177956 -403.219892  32.769 -1950.528895 -1963.086605 -1974.348509 -1814.785521
70542    gdb_70543               CC12CC1CNC(=O)N2       2.71552    1.541780    1.152050   3.9840   76.06 -0.2291  0.0609  0.2900  1101.8304  0.161788 -419.252579 -419.244437 -419.243493 -419.284903  32.147 -1842.941222 -1854.718311 -1865.387219 -1713.353711
70543    gdb_70544               CC12CC1CNC(=O)O2       2.66467    1.610140    1.194170   4.7859   71.90 -0.2487  0.0526  0.3014  1065.6444  0.148891 -439.124168 -439.116113 -439.115169 -439.156789  31.011 -1774.633103 -1785.576232 -1795.652144 -1651.969526
70544    gdb_70545               CC12CC1COC(=N)C2       2.76152    1.488100    1.163540   3.2960   80.37 -0.2510  0.0320  0.2830  1121.8013  0.172343 -403.163355 -403.155112 -403.154168 -403.195885  32.439 -1935.556531 -1948.159421 -1959.421325 -1799.720912
70545    gdb_70546               CC12CC1COC(=N)O2       2.77639    1.624540    1.208280   4.4454   73.79 -0.2401  0.0478  0.2880  1058.1117  0.148054 -439.089962 -439.081966 -439.081022 -439.122472  31.007 -1753.168530 -1764.148682 -1774.224594 -1630.435299
70546    gdb_70547               CC12CC1COC(=O)C2       2.78154    1.480290    1.155460   4.4646   75.23 -0.2605  0.0155  0.2760  1106.4809  0.160015 -423.065032 -423.056899 -423.055955 -423.097536  31.591 -1886.128902 -1897.912266 -1908.581174 -1757.014532
70547    gdb_70548               CC12CC1COC(=O)N2       2.79504    1.550590    1.174010   5.0595   72.36 -0.2413  0.0480  0.2893  1074.2199  0.149042 -439.125765 -439.117807 -439.116863 -439.158041  30.968 -1775.635234 -1786.639232 -1796.715144 -1652.755167
70548    gdb_70549               CC12CC1COC(=O)O2       2.73165    1.638610    1.220590   5.2700   68.15 -0.2702  0.0368  0.3070  1034.1020  0.136201 -458.996979 -458.989196 -458.988252 -459.029300  29.826 -1707.091799 -1717.317058 -1726.799974 -1590.977533
70549    gdb_70550               CC12CC1NCC(=N)O2       2.62978    1.604660    1.211030   3.4912   77.33 -0.2256  0.0321  0.2576  1079.5002  0.160312 -419.199270 -419.191102 -419.190158 -419.231761  32.199 -1809.489345 -1821.250119 -1831.919027 -1680.006628
70550    gdb_70551               CC12CC1NCC(=O)C2       2.54463    1.561320    1.161180   2.9285   78.78 -0.2205 -0.0093  0.2113  1112.3701  0.171765 -403.158497 -403.150191 -403.149246 -403.191179  32.923 -1932.508092 -1945.071450 -1956.332726 -1796.767855
70551    gdb_70552               CC12CC1NCC(=O)N2       2.66112    1.529690    1.165560   4.0084   76.46 -0.2168  0.0354  0.2522  1100.5047  0.160956 -419.227931 -419.219733 -419.218789 -419.260398  32.404 -1827.474380 -1839.216329 -1849.885237 -1697.976603
70552    gdb_70553               CC12CC1NCC(=O)O2       2.64116    1.607360    1.208270   4.6355   72.31 -0.2313  0.0152  0.2465  1061.3113  0.148044 -439.100576 -439.092544 -439.091600 -439.132948  31.321 -1759.828910 -1770.786472 -1780.862384 -1637.009084
70553    gdb_70554               CC12CC1OCC(=N)O2       2.64486    1.637530    1.218860   3.0917   73.52 -0.2450  0.0197  0.2647  1057.9501  0.147693 -439.072520 -439.064507 -439.063563 -439.105020  31.149 -1742.223518 -1753.193003 -1763.268915 -1619.484012
70554    gdb_70555               CC12CC1OCC(=O)C2       2.56775    1.574750    1.168610   2.3236   74.93 -0.2284 -0.0177  0.2107  1092.7486  0.159015 -423.035732 -423.027546 -423.026602 -423.068373  31.999 -1867.742888 -1879.492994 -1890.161902 -1738.714487
70555    gdb_70556               CC12CC1OCC(=O)N2       2.68435    1.552390    1.175220   3.7624   72.69 -0.2309  0.0254  0.2563  1078.1190  0.148269 -439.105685 -439.097623 -439.096679 -439.138108  31.424 -1763.034854 -1773.973591 -1784.049503 -1640.247030
70556    gdb_70557               CC12CC1OCC(=O)O2       2.65663    1.633810    1.215390   3.7589   68.62 -0.2498  0.0046  0.2544  1040.2973  0.135417 -458.977877 -458.969998 -458.969054 -459.010193  30.290 -1695.105122 -1705.270140 -1714.753056 -1578.987719
70557    gdb_70558               CC12CN1CCC(=O)C2       2.63684    1.468460    1.185970   1.7551   78.95 -0.2299 -0.0175  0.2124  1120.8891  0.171198 -403.154284 -403.145760 -403.144816 -403.187959  32.709 -1929.864396 -1942.290957 -1953.552861 -1794.747276
70558    gdb_70559               OC12CC1CCC(=O)C2       2.60311    1.454780    1.164630   1.9406   74.89 -0.2369 -0.0144  0.2226  1106.2499  0.159682 -423.044341 -423.036073 -423.035129 -423.077320  32.280 -1873.145113 -1884.843763 -1895.512671 -1744.328810
70559    gdb_70560               OC12CC1CNC(=O)C2       2.69826    1.506410    1.140940   3.8731   71.54 -0.2306  0.0343  0.2648  1085.3725  0.148906 -439.110129 -439.102072 -439.101128 -439.142617  31.682 -1765.823504 -1776.765378 -1786.841290 -1643.076468
70560    gdb_70561               OC12CC1COC(=N)C2       2.81331    1.497710    1.171970   2.2326   73.07 -0.2530  0.0275  0.2805  1070.9944  0.148545 -439.086986 -439.079027 -439.078083 -439.119274  31.351 -1751.301063 -1762.304433 -1772.380345 -1628.428526
70561    gdb_70562               OC12CC1COC(=O)C2       2.83452    1.488630    1.163170   3.4720   68.04 -0.2612  0.0111  0.2723  1056.1192  0.136246 -458.988351 -458.980506 -458.979562 -459.020594  30.489 -1701.677651 -1711.864005 -1721.346921 -1585.514440
70562    gdb_70563               OC12CC1NCC(=O)C2       2.63730    1.555130    1.167930   3.0452   71.90 -0.2217 -0.0102  0.2115  1069.4716  0.147946 -439.081733 -439.073713 -439.072769 -439.114119  31.835 -1748.004758 -1758.969850 -1769.045762 -1625.193717
70563    gdb_70564               OC12CC1OCC(=O)C2       2.66070    1.568750    1.174680   2.7769   68.10 -0.2298 -0.0189  0.2109  1049.6965  0.135176 -458.958367 -458.950463 -458.949519 -458.990733  30.904 -1682.862421 -1693.011752 -1702.494668 -1566.776394
70564    gdb_70565                CC12CC1CCC1CC21       2.33435    1.766630    1.264280   0.2626   88.26 -0.2347  0.0827  0.3174  1112.3143  0.208505 -351.149724 -351.141709 -351.140765 -351.181470  33.754 -2211.940360 -2227.353236 -2240.394128 -2056.120462
70565    gdb_70566                CC12CC1CCC1OC21       2.49380    1.687400    1.388880   1.7725   81.01 -0.2488  0.0891  0.3379  1049.1697  0.184259 -387.081717 -387.073835 -387.072891 -387.113513  32.203 -2032.932122 -2046.650724 -2058.505624 -1890.258538
70566    gdb_70567                CC12CC1CCN1CC21       2.46200    1.681590    1.371000   1.3174   84.75 -0.2160  0.0838  0.2999  1069.4609  0.196638 -367.183680 -367.175765 -367.174821 -367.215382  32.944 -2084.643884 -2099.230331 -2111.678227 -1935.173750
70567    gdb_70568                CC12CC1COC1CC21       2.47993    1.803900    1.311710   1.3806   81.60 -0.2346  0.0875  0.3222  1051.3468  0.184178 -387.069099 -387.061335 -387.060391 -387.100679  32.232 -2025.014214 -2038.806861 -2050.661761 -1882.205088
70568    gdb_70569                CC12CC1OCC1CC21       2.49496    1.726430    1.407990   1.4240   81.38 -0.2338  0.0883  0.3221  1037.1913  0.184225 -387.069010 -387.061242 -387.060297 -387.100592  32.231 -2024.958365 -2038.748503 -2050.602776 -1882.150495
70569    gdb_70570                CC12CC1OCC1CN21       2.43733    1.901800    1.348670   1.2870   78.12 -0.2178  0.0840  0.3017  1018.2121  0.172055 -403.097571 -403.089874 -403.088930 -403.129092  31.677 -1894.276479 -1907.221989 -1918.483893 -1757.807704
70570    gdb_70571                CC12CC1OCC1NC21       2.52533    1.748890    1.411970   2.7022   78.30 -0.2319  0.0732  0.3051  1016.8717  0.172639 -403.110759 -403.103049 -403.102105 -403.142379  31.473 -1902.552067 -1915.489420 -1926.751324 -1766.145416
70571    gdb_70572                CC12CC1OCC1OC21       2.56491    1.762600    1.423060   2.5080   74.41 -0.2487  0.0891  0.3378   995.8881  0.159799 -422.995216 -422.987550 -422.986606 -423.026878  30.744 -1842.318733 -1854.395144 -1865.064052 -1712.676001
70572    gdb_70573                CC12CN1CCC1NC21       2.44885    1.805690    1.315640   1.9336   81.81 -0.2176  0.0691  0.2867  1053.3308  0.185132 -383.230040 -383.222212 -383.221268 -383.261753  32.211 -1965.131030 -1978.882889 -1990.737790 -1822.045173
70573    gdb_70574                CC12CN1CCC1OC21       2.48886    1.807660    1.330530   1.1566   77.90 -0.2263  0.0711  0.2974  1032.0051  0.172301 -403.114616 -403.106845 -403.105900 -403.146364  31.482 -1904.972369 -1917.871444 -1929.132721 -1768.646039
70574    gdb_70575                CC12NC1CCC1NC21       2.50666    1.693220    1.366440   2.4269   81.67 -0.2238  0.0719  0.2957  1052.7749  0.185574 -383.236384 -383.228596 -383.227652 -383.268057  32.134 -1969.111947 -1982.888907 -1994.743807 -1826.000989
70575    gdb_70576                CC12NC1CCC1OC21       2.54856    1.707570    1.379280   3.1417   77.79 -0.2355  0.0745  0.3100  1030.9162  0.172741 -403.121627 -403.113888 -403.112944 -403.153339  31.388 -1909.371835 -1922.290990 -1933.552894 -1773.022914
70576    gdb_70577                CC12NC1CCN1CC21       2.51495    1.710600    1.367220   1.9803   81.59 -0.2178  0.0716  0.2894  1048.3170  0.185178 -383.229532 -383.221727 -383.220783 -383.261219  32.128 -1964.812255 -1978.578548 -1990.433448 -1821.710083
70577    gdb_70578                CC12NC1COC1CC21       2.54479    1.818420    1.320280   2.7553   78.43 -0.2307  0.0735  0.3042  1029.7622  0.172645 -403.112843 -403.105164 -403.104220 -403.144425  31.446 -1903.859796 -1916.816602 -1928.078506 -1767.429299
70578    gdb_70579                CC12OC1CCC1CC21       2.43679    1.841240    1.290200   1.7387   81.14 -0.2512  0.0848  0.3360  1060.7200  0.184242 -387.085727 -387.077844 -387.076900 -387.117509  32.286 -2035.448433 -2049.166408 -2061.021308 -1892.766064
70579    gdb_70580                CC12OC1CCC1NC21       2.55693    1.706550    1.358560   2.9126   77.71 -0.2409  0.0717  0.3126  1036.8881  0.172680 -403.123046 -403.115280 -403.114336 -403.154800  31.517 -1910.262270 -1923.164483 -1934.426387 -1773.939705
70580    gdb_70581                CC12OC1CCC1OC21       2.60218    1.720500    1.371470   3.2087   73.88 -0.2610  0.0711  0.3321  1015.1134  0.159881 -423.007295 -422.999591 -422.998647 -423.039071  30.750 -1849.898415 -1861.950980 -1872.619888 -1720.327219
70581    gdb_70582                CC12OC1CCN1CC21       2.56225    1.729960    1.360650   1.1872   77.78 -0.2262  0.0723  0.2984  1031.3882  0.172242 -403.116341 -403.108555 -403.107611 -403.148105  31.525 -1906.054822 -1918.944485 -1930.206389 -1769.738532
70582    gdb_70583                CC12OC1COC1CC21       2.59333    1.843810    1.326000   2.5417   74.57 -0.2502  0.0848  0.3350  1009.3939  0.159728 -422.999374 -422.991708 -422.990764 -423.031034  30.830 -1844.927916 -1857.004326 -1867.673234 -1715.283929
70583    gdb_70584                OC12CC1CCC1CC21       2.36585    1.787220    1.273190   1.6435   80.77 -0.2311  0.0786  0.3098  1063.5473  0.184609 -387.073223 -387.065447 -387.064503 -387.104777  32.720 -2027.602061 -2041.387178 -2053.242078 -1884.776620
70584    gdb_70585                OC12CC1CCC1NC21       2.42051    1.791220    1.293160   1.2417   77.57 -0.2329  0.0699  0.3028  1038.0423  0.173374 -403.118018 -403.110402 -403.109458 -403.149498  31.801 -1907.107155 -1920.103494 -1931.365398 -1770.612652
70585    gdb_70586                OC12CC1CCC1OC21       2.53329    1.710930    1.400220   0.5804   73.77 -0.2499  0.0771  0.3270  1001.3214  0.160466 -423.004809 -422.997200 -422.996256 -423.036363  31.107 -1848.338427 -1860.450606 -1871.119514 -1718.627924
70586    gdb_70587                OC12CC1CCN1CC21       2.51074    1.701460    1.383760   1.8504   77.53 -0.2197  0.0788  0.2985  1021.2252  0.172758 -403.107360 -403.099707 -403.098763 -403.138835  31.873 -1900.419164 -1913.392285 -1924.654189 -1763.921524
70587    gdb_70588                OC12CC1COC1CC21       2.51508    1.825370    1.321030   1.8155   74.20 -0.2341  0.0783  0.3125  1002.8631  0.160215 -422.991838 -422.984296 -422.983352 -423.023245  31.230 -1840.199008 -1852.353230 -1863.022138 -1710.396261
70588    gdb_70589                OC12CC1OCC1CC21       2.43268    1.838580    1.311420   1.3535   73.38 -0.2149  0.0737  0.2887  1010.0142  0.160418 -422.985656 -422.978106 -422.977162 -423.017062  31.330 -1836.319747 -1848.468949 -1859.137857 -1706.516373
70589    gdb_70590                OC12CC1OCC1NC21       2.57424    1.767750    1.416380   3.0762   70.93 -0.2351  0.0658  0.3009   970.3060  0.148815 -439.033385 -439.025953 -439.025009 -439.064747  30.389 -1717.665953 -1729.000021 -1739.075933 -1594.212342
70590    gdb_70591                OC12CC1OCC1OC21       2.61282    1.782600    1.426970   2.9119   67.11 -0.2486  0.0632  0.3118   949.6027  0.135985 -458.917048 -458.909673 -458.908729 -458.948434  29.637 -1656.934377 -1667.415660 -1676.898576 -1540.233391
70591    gdb_70592                CC1(C)CCC2CC12O       2.02377    1.793600    1.407920   1.1577   84.04 -0.2502  0.0686  0.3188  1091.3056  0.205457 -388.299826 -388.290590 -388.289646 -388.332610  37.388 -2169.454863 -2184.100923 -2197.141815 -2014.030296
70592    gdb_70593                CC1(C)COC2CC12O       2.06215    1.825510    1.436770   2.2674   76.84 -0.2254  0.0616  0.2870  1045.5990  0.181345 -424.213960 -424.204954 -424.204010 -424.246641  35.897 -1979.239942 -1992.252596 -2004.107496 -1836.865680
70593    gdb_70594                CC1(C)OCC2CC12O       2.08011    1.849700    1.461970   1.2678   77.42 -0.2468  0.0664  0.3132  1037.6253  0.181185 -424.225282 -424.216218 -424.215273 -424.258007  35.989 -1986.344599 -1999.320858 -2011.175130 -1843.997947
70594    gdb_70595                CC1(O)CCC2CC12O       2.09363    1.841620    1.426170   2.2014   77.28 -0.2297  0.0614  0.2911  1041.7189  0.182072 -424.232487 -424.223612 -424.222668 -424.264990  35.953 -1990.865801 -2003.960659 -2015.815559 -1848.379843
70595    gdb_70596                CC1(O)COC2CC12O       2.13571    1.867510    1.446020   2.5313   69.96 -0.2165  0.0542  0.2706   999.0579  0.157645 -460.144110 -460.135331 -460.134387 -460.176700  34.628 -1799.075206 -1810.452571 -1821.121479 -1669.758778
70596    gdb_70597                CC12CC1CCC2(C)C       1.97599    1.773870    1.383140   0.1600   91.15 -0.2525  0.0780  0.3305  1140.1837  0.229506 -352.374194 -352.364836 -352.363892 -352.407038  38.286 -2352.454685 -2368.801922 -2383.028806 -2183.952831
70597    gdb_70598                CC12CC1CCC2(C)O       2.02810    1.820330    1.402180   1.2273   84.46 -0.2553  0.0690  0.3243  1091.9732  0.205461 -388.305031 -388.295738 -388.294794 -388.337944  37.397 -2172.721047 -2187.331339 -2200.372231 -2017.377429
70598    gdb_70599                CC12CC1COC2(C)C       2.03388    1.833460    1.437440   1.4586   84.47 -0.2432  0.0803  0.3236  1084.8448  0.205023 -388.301898 -388.292648 -388.291704 -388.334746  37.006 -2170.755061 -2185.392336 -2198.433228 -2015.370655
70599    gdb_70600                CC12CC1OCC2(C)C       2.01439    1.806220    1.411230   1.4711   83.79 -0.2231  0.0751  0.2983  1093.9071  0.205236 -388.289762 -388.280529 -388.279585 -388.322649  36.916 -2163.139612 -2177.787555 -2190.828447 -2007.779679
70600    gdb_70601                CC12CC1OCC2(C)O       2.06612    1.834480    1.418150   2.6267   76.99 -0.2242  0.0611  0.2853  1051.2935  0.181244 -424.218451 -424.209349 -424.208405 -424.251301  35.947 -1982.058085 -1995.010498 -2006.865398 -1839.789872
70601    gdb_70602                CC12CN1CCC2(C)C       2.04617    1.774230    1.410350   1.4510   87.50 -0.2234  0.0739  0.2974  1110.9155  0.217628 -368.412341 -368.403083 -368.402138 -368.445157  37.515 -2227.788099 -2243.308907 -2256.942168 -2065.646049
70602    gdb_70603                CC12CN1CCC2(C)O       2.09964    1.818970    1.429630   2.6651   80.87 -0.2255  0.0630  0.2884  1063.4097  0.193542 -404.342351 -404.333145 -404.332201 -404.375272  36.634 -2047.535512 -2061.311217 -2073.759113 -1898.574288
70603    gdb_70604                CC12NC1CCC2(C)O       2.04922    1.851190    1.413340   0.4273   81.11 -0.2285  0.0721  0.3006  1068.2883  0.193943 -404.350715 -404.341485 -404.340541 -404.383644  36.714 -2052.783997 -2066.544642 -2078.992538 -1903.827793
70604    gdb_70605                CC12NC1COC2(C)C       2.04956    1.859670    1.440920   2.8165   81.40 -0.2318  0.0705  0.3023  1065.3137  0.193512 -404.343501 -404.334341 -404.333397 -404.376371  36.240 -2048.257147 -2062.061717 -2074.509613 -1899.263920
70605    gdb_70606                CC12OC1CCC2(C)C       2.01573    1.825870    1.396170   1.7390   83.96 -0.2496  0.0783  0.3279  1098.1036  0.204957 -388.307175 -388.297848 -388.296904 -388.340211  37.054 -2174.066426 -2188.655383 -2201.696275 -2018.799992
70606    gdb_70607                CC12OC1CCC2(C)O       2.06688    1.870310    1.414990   1.6868   77.23 -0.2508  0.0683  0.3191  1050.6928  0.181023 -424.236621 -424.227403 -424.226459 -424.269665  36.090 -1993.459924 -2006.339546 -2018.194446 -1851.313447
70607    gdb_70608                CC12OC1COC2(C)C       2.06365    1.885510    1.444410   2.2976   77.50 -0.2486  0.0793  0.3279  1046.7882  0.180447 -424.229762 -424.220575 -424.219631 -424.262788  35.697 -1989.155839 -2002.054914 -2013.909814 -1846.998068
70608    gdb_70609                CC12CC1CCC21CC1       2.27076    1.795290    1.282570   0.1800   88.77 -0.2376  0.0871  0.3247  1107.9763  0.207345 -351.151597 -351.143225 -351.142281 -351.183859  34.577 -2213.115684 -2228.304539 -2241.345431 -2057.619581
70609    gdb_70610                CC12CC1CCC21CO1       2.33711    1.840610    1.296310   1.5932   81.59 -0.2527  0.0881  0.3408  1061.9251  0.183222 -387.079950 -387.071720 -387.070776 -387.112273  33.053 -2031.823314 -2045.323542 -2057.178442 -1889.480427
70610    gdb_70611                CC12CC1COC21CC1       2.33999    1.865420    1.329090   1.5054   82.21 -0.2262  0.0851  0.3113  1052.4557  0.182981 -387.074090 -387.065915 -387.064971 -387.106229  33.186 -2028.146111 -2041.680853 -2053.535753 -1885.687763
70611    gdb_70612                CC12CC1OCC21CC1       2.32332    1.820140    1.300500   1.4481   81.44 -0.2221  0.0824  0.3045  1064.0635  0.183108 -387.065665 -387.057464 -387.056519 -387.097882  33.154 -2022.859348 -2036.377774 -2048.232047 -1880.449945
70612    gdb_70613                CC12CC1OCC21CN1       2.35905    1.841890    1.306990   2.5025   77.88 -0.2278  0.0695  0.2973  1039.1354  0.171719 -403.107867 -403.099742 -403.098798 -403.140119  32.337 -1900.737311 -1913.414248 -1924.676152 -1764.727245
70613    gdb_70614                CC12CC1OCC21CO1       2.39801    1.862810    1.311790   2.1016   74.29 -0.2299  0.0797  0.3096  1019.0063  0.158896 -422.992224 -422.984161 -422.983216 -423.024483  31.650 -1840.441226 -1852.268516 -1862.936797 -1711.173117
70614    gdb_70615                CC12CN1CCC21CC1       2.36279    1.797120    1.304410   1.3664   85.13 -0.2219  0.0862  0.3081  1078.6804  0.195566 -367.189809 -367.181556 -367.180612 -367.222012  33.753 -2088.489887 -2102.864235 -2115.312131 -1939.334135
70615    gdb_70616                CC12CN1CCC21CN1       2.39676    1.821330    1.312860   1.5936   81.62 -0.2274  0.0749  0.3023  1053.0081  0.184441 -383.232246 -383.224154 -383.223210 -383.264346  32.802 -1966.515315 -1980.101512 -1991.956412 -1823.672303
70616    gdb_70617                CC12CN1CCC21CO1       2.43291    1.840900    1.318940   2.2763   78.05 -0.2323  0.0810  0.3134  1033.0178  0.171441 -403.116888 -403.108796 -403.107852 -403.149106  32.210 -1906.398070 -1919.095714 -1930.357619 -1770.366669
70617    gdb_70618                CC12NC1CCC21CN1       2.33667    1.845240    1.292650   2.3438   81.91 -0.2318  0.0647  0.2964  1061.1098  0.184695 -383.237876 -383.229721 -383.228777 -383.270124  32.932 -1970.048190 -1983.594855 -1995.449755 -1827.298050
70618    gdb_70619                CC12NC1CCC21CO1       2.37135    1.867460    1.300570   1.2732   78.21 -0.2323  0.0756  0.3079  1039.9068  0.171824 -403.123555 -403.115454 -403.114510 -403.155771  32.286 -1910.581672 -1923.273669 -1934.535573 -1774.549016
70619    gdb_70620                CC12NC1COC21CC1       2.36909    1.886210    1.324360   2.8428   79.04 -0.2224  0.0699  0.2924  1035.1493  0.171376 -403.113737 -403.105633 -403.104689 -403.145934  32.467 -1904.420789 -1917.110904 -1928.372808 -1768.376210
70620    gdb_70621                CC12OC1CCC21CC1       2.33503    1.840370    1.286690   1.7727   81.54 -0.2502  0.0860  0.3362  1067.7601  0.182979 -387.083389 -387.075124 -387.074180 -387.115724  33.227 -2033.981317 -2047.459583 -2059.314483 -1891.645961
70621    gdb_70622                CC12OC1CCC21CN1       2.36200    1.864170    1.293400   1.3166   78.07 -0.2424  0.0701  0.3125  1043.3034  0.171799 -403.124855 -403.116731 -403.115787 -403.157149  32.303 -1911.397434 -1924.074998 -1935.336902 -1775.413724
70622    gdb_70623                CC12OC1CCC21CO1       2.39406    1.884300    1.300840   0.3524   74.37 -0.2518  0.0798  0.3316  1022.8796  0.158911 -423.009405 -423.001329 -423.000385 -423.041698  31.651 -1851.222459 -1863.041591 -1873.710499 -1721.975685
70623    gdb_70624                CC12OC1COC21CC1       2.39215    1.910110    1.324660   2.3081   75.17 -0.2331  0.0821  0.3151  1017.1151  0.158547 -422.999995 -422.991941 -422.990997 -423.032210  31.799 -1845.317599 -1857.150536 -1867.819444 -1716.021879
70624    gdb_70625                OC12CC1CCC21CC1       2.33198    1.819320    1.300530   1.4370   81.75 -0.2347  0.0751  0.3098  1059.7428  0.183813 -387.076907 -387.068862 -387.067918 -387.108859  33.317 -2029.913804 -2043.530122 -2055.385022 -1887.338112
70625    gdb_70626                OC12CC1CCC21CN1       2.36472    1.842570    1.311330   1.3410   78.10 -0.2344  0.0613  0.2957  1034.0124  0.172599 -403.119930 -403.111972 -403.111028 -403.151887  32.457 -1908.306952 -1921.088683 -1932.350587 -1772.111771
70626    gdb_70627                OC12CC1CCC21CO1       2.42771    1.875130    1.321510   1.6552   74.58 -0.2346  0.0835  0.3181  1009.0111  0.160021 -423.006278 -422.998571 -422.997627 -423.037986  31.473 -1849.260238 -1861.310921 -1871.979829 -1719.646371
70627    gdb_70628                OC12CC1COC21CC1       2.39943    1.887080    1.344920   1.5518   75.30 -0.2303  0.0699  0.3003  1006.0992  0.159286 -422.997213 -422.989329 -422.988384 -423.029098  32.009 -1843.571869 -1855.511483 -1866.179763 -1714.069071
70628    gdb_70629                OC12CC1OCC21CC1       2.38396    1.844920    1.317180   1.0710   74.48 -0.2199  0.0693  0.2892  1016.4565  0.159384 -422.989538 -422.981610 -422.980666 -423.021542  31.985 -1838.755737 -1850.667741 -1861.336649 -1709.327613
70629    gdb_70630                OC12CC1OCC21CN1       2.42237    1.866190    1.327650   1.2043   70.88 -0.2302  0.0546  0.2848   991.0263  0.148257 -439.031819 -439.024027 -439.023083 -439.063767  31.038 -1716.683274 -1727.791438 -1737.867350 -1593.597384
70630    gdb_70631                OC12CC1OCC21CO1       2.49483    1.900570    1.334240   1.7319   67.34 -0.2247  0.0743  0.2989   966.5824  0.135433 -458.916644 -458.909042 -458.908098 -458.948382  30.216 -1656.680863 -1667.019702 -1676.502618 -1540.200760
70631    gdb_70632                 CC12CC1CCC2C#C       2.36699    1.539230    1.145660   0.7656   87.77 -0.2510  0.0572  0.3082  1160.0527  0.182821 -349.932539 -349.923808 -349.922864 -349.965396  34.766 -2075.997437 -2089.183911 -2101.038811 -1934.245664
70632    gdb_70633                 CC12CC1CCC2C#N       2.36205    1.555720    1.153380   4.2054   82.44 -0.2776  0.0384  0.3159  1132.6208  0.172679 -366.041796 -366.033435 -366.032491 -366.074490  32.620 -1995.953017 -2008.482489 -2019.744393 -1860.476334
70633    gdb_70634                 CC12CC1CNC2C#N       2.41076    1.585870    1.175230   4.5259   79.37 -0.2444  0.0291  0.2735  1101.9012  0.160955 -382.078253 -382.069960 -382.069015 -382.110898  32.071 -1870.225941 -1881.908904 -1892.577184 -1741.095884
70634    gdb_70635                 CC12CC1COC2C#C       2.40823    1.606500    1.191400   1.8384   80.95 -0.2558  0.0369  0.2927  1101.8534  0.158463 -385.850147 -385.841599 -385.840655 -385.882969  33.206 -1887.962483 -1899.486058 -1910.154966 -1759.303685
70635    gdb_70636                 CC12CC1COC2C#N       2.39897    1.625130    1.202200   4.8621   75.67 -0.2783  0.0163  0.2946  1074.6473  0.148170 -401.956776 -401.948562 -401.947618 -401.989465  31.177 -1806.268969 -1817.112952 -1827.188864 -1683.904086
70636    gdb_70637                 CC12CC1OCC2C#C       2.39727    1.566490    1.167020   1.0829   80.20 -0.2316  0.0475  0.2791  1112.4845  0.158585 -385.846523 -385.837970 -385.837026 -385.879347  33.336 -1885.688390 -1897.208828 -1907.877736 -1757.030848
70637    gdb_70638                 CC12CC1OCC2C#N       2.39314    1.584120    1.175560   3.1393   75.06 -0.2493  0.0275  0.2768  1085.0086  0.148370 -401.954283 -401.946100 -401.945155 -401.986925  31.223 -1804.704589 -1815.568025 -1825.643309 -1682.310213
70638    gdb_70639                 CC12CN1CCC2C#N       2.43858    1.560340    1.175300   2.9740   79.04 -0.2469  0.0318  0.2787  1102.6823  0.160768 -382.078626 -382.070353 -382.069409 -382.111315  31.854 -1870.460002 -1882.155515 -1892.824423 -1741.357555
70639    gdb_70640                 CC12NC1CCC2C#C       2.43376    1.560550    1.146230   1.9059   84.57 -0.2313  0.0589  0.2902  1137.4199  0.171263 -365.976623 -365.967979 -365.967035 -366.009457  34.068 -1955.056373 -1967.408260 -1978.670164 -1819.667541
70640    gdb_70641                 CC12NC1CCC2C#N       2.42850    1.579320    1.155040   5.0370   79.25 -0.2489  0.0398  0.2887  1109.4073  0.161098 -382.085805 -382.077530 -382.076586 -382.118478  31.927 -1874.964889 -1886.659147 -1897.328055 -1745.852402
70641    gdb_70642                 CC12NC1CNC2C#N       2.43450    1.614790    1.181550   5.6701   76.15 -0.2343  0.0314  0.2657  1080.7030  0.149199 -398.116812 -398.108557 -398.107613 -398.149496  31.503 -1745.817889 -1756.635517 -1766.711429 -1623.089679
70642    gdb_70643                 CC12NC1COC2C#C       2.43180    1.635530    1.196600   3.2189   77.82 -0.2393  0.0390  0.2782  1081.0186  0.146924 -401.889316 -401.880864 -401.879920 -401.922137  32.446 -1763.937212 -1774.631848 -1784.707760 -1641.655160
70643    gdb_70644                 CC12NC1COC2C#N       2.41748    1.659460    1.210900   6.0491   72.54 -0.2581  0.0186  0.2768  1052.5761  0.136634 -417.996072 -417.987952 -417.987008 -418.028779  30.414 -1682.323391 -1692.337180 -1701.820096 -1566.347178
70644    gdb_70645                 CC12OC1CCC2C#C       2.47472    1.579830    1.148860   1.9754   80.67 -0.2499  0.0527  0.3026  1117.5115  0.158366 -385.862785 -385.854183 -385.853239 -385.895666  33.410 -1895.892942 -1907.382631 -1918.051540 -1767.271167
70645    gdb_70646                 CC12OC1CCC2C#N       2.47163    1.597370    1.155930   4.9642   75.42 -0.2745  0.0328  0.3073  1090.4889  0.148173 -401.970887 -401.962651 -401.961707 -402.003609  31.280 -1815.123748 -1825.953926 -1836.029838 -1692.779574
70646    gdb_70647                 CC12OC1CNC2C#N       2.47405    1.636050    1.182190   5.6393   72.25 -0.2463  0.0250  0.2713  1061.7794  0.136236 -418.001718 -417.993496 -417.992551 -418.034467  30.874 -1685.866307 -1695.816090 -1705.298378 -1569.916449
70647    gdb_70648                 CC12OC1COC2C#C       2.46168    1.662830    1.201730   2.5415   73.93 -0.2536  0.0330  0.2865  1060.3052  0.133992 -421.774504 -421.766089 -421.765145 -421.807392  31.790 -1704.162587 -1713.991888 -1723.474804 -1588.660143
70648    gdb_70649                 CC12OC1COC2C#N       2.44976    1.686300    1.214310   5.5858   68.72 -0.2789  0.0115  0.2904  1032.7605  0.123678 -437.880046 -437.871966 -437.871022 -437.912814  29.766 -1621.786970 -1630.937307 -1639.827227 -1512.586599
70649    gdb_70650                 NC12CC1CNC2C#N       2.24121    1.618820    1.301550   5.1410   74.39 -0.2370  0.0269  0.2639  1052.4264  0.149808 -398.112396 -398.103958 -398.103014 -398.145673  31.892 -1743.046810 -1753.749603 -1763.825515 -1620.690712
70650    gdb_70651                 NC12CC1COC2C#N       2.44699    1.625630    1.210240   5.1262   71.99 -0.2508  0.0155  0.2663  1049.3262  0.137149 -417.998182 -417.990014 -417.989069 -418.030870  30.914 -1683.647435 -1693.631103 -1703.113392 -1567.659299
70651    gdb_70652                 NC12CC1OCC2C#N       2.43392    1.586730    1.185610   3.4257   71.47 -0.2480  0.0281  0.2762  1059.1415  0.137193 -417.995901 -417.987714 -417.986770 -418.028643  31.027 -1682.216087 -1692.187833 -1701.670749 -1566.261836
70652    gdb_70653                 OC12CC1CCC2C#C       2.44050    1.548500    1.158530   0.8310   80.50 -0.2508  0.0492  0.3000  1112.7269  0.159138 -385.856319 -385.847884 -385.846939 -385.888936  33.604 -1891.835469 -1903.429952 -1914.098233 -1763.048031
70653    gdb_70654                 OC12CC1CCC2C#N       2.43174    1.564130    1.165190   3.2565   75.26 -0.2735  0.0309  0.3044  1086.3504  0.148916 -401.965077 -401.957015 -401.956071 -401.997508  31.478 -1811.477921 -1822.417285 -1832.493197 -1688.951141
70654    gdb_70655                 OC12CC1CNC2C#N       2.47850    1.594590    1.188050   3.4346   72.18 -0.2486  0.0214  0.2699  1055.8534  0.137311 -418.000611 -417.992653 -417.991709 -418.032929  30.875 -1685.171654 -1695.287100 -1704.770016 -1568.951340
70655    gdb_70656                 OC12CC1COC2C#C       2.47770    1.613160    1.203060   1.2934   73.75 -0.2558  0.0284  0.2842  1056.2428  0.134869 -421.771966 -421.763752 -421.762808 -421.804469  32.000 -1702.569969 -1712.525399 -1722.008315 -1586.825934
70656    gdb_70657                 OC12CC1COC2C#N       2.46632    1.631370    1.213710   3.7935   68.56 -0.2814  0.0086  0.2899  1029.4415  0.124559 -437.878112 -437.870251 -437.869307 -437.910448  29.958 -1620.573368 -1629.861129 -1638.751049 -1511.101913
70657    gdb_70658                 OC12CC1OCC2C#C       2.46642    1.573550    1.178270   1.7918   73.03 -0.2340  0.0404  0.2744  1066.6603  0.134907 -421.768760 -421.760536 -421.759592 -421.801282  32.149 -1700.558175 -1710.507330 -1719.990246 -1584.826063
70658    gdb_70659                 OC12CC1OCC2C#N       2.46066    1.591100    1.186820   2.0032   68.03 -0.2517  0.0208  0.2725  1039.5183  0.124655 -437.876078 -437.868230 -437.867285 -437.908405  30.032 -1619.297015 -1628.592933 -1637.482225 -1509.819912
70659    gdb_70660                 CC12CC1CCC2C=O       2.40934    1.451380    1.090220   2.8929   82.66 -0.2404 -0.0176  0.2228  1182.9385  0.182609 -387.110884 -387.102075 -387.101131 -387.144637  33.678 -2051.234677 -2064.371578 -2076.226478 -1909.789129
70660    gdb_70661                 CC12CC1CCN2C=O       2.53232    1.522200    1.102960   4.1644   80.57 -0.2237  0.0328  0.2565  1146.9379  0.172024 -403.177447 -403.168951 -403.168007 -403.210615  32.550 -1944.399387 -1956.843518 -1968.105422 -1808.964120
70661    gdb_70662                 CC12CC1COC2C=O       2.31694    1.638430    1.237990   3.8612   75.59 -0.2433 -0.0214  0.2219  1080.3186  0.158452 -423.027664 -423.019148 -423.018204 -423.060908  31.933 -1862.680145 -1874.223173 -1884.892081 -1734.030133
70662    gdb_70663                 CC12CC1OCC2C=O       2.26065    1.639290    1.233030   2.7315   74.82 -0.2347 -0.0286  0.2061  1080.3523  0.158681 -423.024392 -423.015836 -423.014892 -423.057836  32.036 -1860.626936 -1872.144864 -1882.813772 -1732.102425
70663    gdb_70664                 CC12CN1CCC2C=O       2.49127    1.467530    1.116840   2.0632   79.64 -0.2394 -0.0237  0.2158  1147.1275  0.170993 -403.148970 -403.140348 -403.139403 -403.182484  32.741 -1926.529814 -1938.894878 -1950.156155 -1791.311664
70664    gdb_70665                 CC12NC1CCC2C=O       2.45237    1.474590    1.095420   3.4302   79.36 -0.2307 -0.0160  0.2147  1159.0282  0.171352 -403.155857 -403.147195 -403.146251 -403.189454  32.853 -1930.851468 -1943.191433 -1954.453337 -1795.685402
70665    gdb_70666                 CC12NC1COC2C=O       2.47027    1.622090    1.185820   3.7780   71.97 -0.2379 -0.0237  0.2142  1071.0498  0.146884 -439.072546 -439.064061 -439.063117 -439.105913  31.385 -1742.239833 -1752.913134 -1762.989046 -1620.044378
70666    gdb_70667                 CC12OC1CCC2C=O       2.49278    1.489780    1.096800   3.0420   75.49 -0.2454 -0.0233  0.2221  1139.7530  0.158406 -423.041422 -423.032788 -423.031844 -423.075101  32.219 -1871.313414 -1882.782396 -1893.451304 -1742.936368
70667    gdb_70668                 CC12OC1CNC2C=O       2.52714    1.566500    1.147720   3.6923   72.04 -0.2301 -0.0244  0.2057  1090.2583  0.146554 -439.076867 -439.068258 -439.067314 -439.110496  31.827 -1744.951299 -1755.546789 -1765.622701 -1622.920252
70668    gdb_70669                 CC12OC1COC2C=O       2.51551    1.638900    1.186090   3.3467   68.27 -0.2517 -0.0316  0.2201  1052.7517  0.133912 -458.957036 -458.948595 -458.947651 -458.990420  30.748 -1682.027207 -1691.839565 -1701.322481 -1566.579984
70669    gdb_70670                 OC12CC1CCC2C=O       2.49299    1.612520    1.197310   2.5428   74.63 -0.2495 -0.0309  0.2186  1075.3317  0.159196 -423.035810 -423.027554 -423.026610 -423.068570  32.097 -1867.791834 -1879.498014 -1890.166922 -1738.838107
70670    gdb_70671                 OC12CC1COC2C=O       2.53479    1.660370    1.221980   1.7059   67.88 -0.2538 -0.0391  0.2146  1027.5705  0.134844 -458.954100 -458.945966 -458.945022 -458.986929  30.723 -1680.184840 -1690.189844 -1699.672760 -1564.389350
70671    gdb_70672                 OC12CC1OCC2C=O       2.51074    1.638840    1.218980   1.5061   67.25 -0.2387 -0.0394  0.1993  1028.8113  0.134824 -458.946425 -458.938264 -458.937320 -458.979368  30.764 -1675.368709 -1685.356770 -1694.839686 -1559.644754
70672    gdb_70673                 CC12CC1CCC=CC2       2.35307    1.600080    1.206840   0.2090   90.36 -0.2333  0.0263  0.2596  1156.1125  0.207761 -351.162051 -351.153576 -351.152632 -351.194419  34.634 -2219.675663 -2234.799885 -2247.840777 -2064.246076
70673    gdb_70674                 CC12CC1CCN=CO2       2.50630    1.682580    1.276710   2.1257   79.71 -0.2348  0.0244  0.2592  1066.1253  0.171886 -403.146208 -403.137993 -403.137049 -403.178609  32.339 -1924.796634 -1937.417095 -1948.678999 -1788.880067
70674    gdb_70675                 CC12CC1COC=NC2       2.51561    1.668860    1.263860   2.2472   78.61 -0.2355  0.0212  0.2567  1064.2891  0.172791 -403.144097 -403.136001 -403.135057 -403.176303  31.959 -1923.471962 -1936.167097 -1947.429001 -1787.433031
70675    gdb_70676                 CC12CC1OCC=CC2       2.43769    1.681030    1.256910   1.0788   83.56 -0.2335  0.0204  0.2539  1091.6630  0.183409 -387.079919 -387.071661 -387.070717 -387.112152  33.176 -2031.803861 -2045.286519 -2057.141419 -1889.404499
70676    gdb_70677                 CC12CC=CCCC1O2       2.68416    1.553570    1.145260   1.6575   83.61 -0.2369  0.0305  0.2674  1143.8968  0.183312 -387.091393 -387.082858 -387.081914 -387.124382  33.315 -2039.003899 -2052.312738 -2064.167638 -1897.078934
70677    gdb_70678                 CC12CN=COCC1N2       2.85162    1.588470    1.208220   1.9892   75.83 -0.2432  0.0148  0.2580  1064.7636  0.160871 -419.185869 -419.177639 -419.176694 -419.218541  31.402 -1801.080097 -1812.801965 -1823.470245 -1671.710959
70678    gdb_70679                 CC12CN=COCC1O2       2.89598    1.612050    1.213200   3.0583   72.64 -0.2427  0.0236  0.2663  1047.9725  0.147903 -439.069457 -439.061268 -439.060324 -439.102194  30.749 -1740.301458 -1751.160501 -1761.236413 -1617.710672
70679    gdb_70680                 OC12CC1CCC=CC2       2.40887    1.616690    1.213940   1.1779   83.37 -0.2317  0.0268  0.2585  1111.0645  0.183988 -387.085965 -387.077737 -387.076792 -387.118170  33.517 -2035.597780 -2049.099264 -2060.953537 -1893.180848
70680    gdb_70681                 OC12CC1COC=NC2       2.58731    1.691420    1.265670   1.7989   71.52 -0.2425  0.0129  0.2554  1017.6177  0.149226 -439.068590 -439.060839 -439.059895 -439.100537  30.664 -1739.757407 -1750.891300 -1760.967212 -1616.670889
70681    gdb_70682                 OC12CC1OCC=CC2       2.49531    1.697340    1.263090   1.1442   76.60 -0.2345  0.0212  0.2557  1047.4892  0.159614 -423.003104 -422.995104 -422.994160 -423.035145  32.077 -1847.268524 -1859.135347 -1869.804255 -1717.863618
70682    gdb_70683                 CC12CC1CCCC2=O       2.18991    1.807470    1.197970   3.1227   82.33 -0.2313 -0.0047  0.2266  1111.5643  0.183945 -387.124828 -387.116383 -387.115439 -387.157536  33.294 -2059.984663 -2073.349977 -2085.204877 -1917.883367
70683    gdb_70684                 CC12CC1CCNC2=O       2.20346    1.848570    1.227270   3.6242   79.02 -0.2349  0.0262  0.2611  1080.9023  0.173303 -403.189788 -403.181464 -403.180520 -403.222485  32.501 -1952.143476 -1964.695538 -1975.957443 -1816.412652
70684    gdb_70685                 CC12CC1CCOC2=N       2.21381    1.898900    1.238320   3.0327   80.28 -0.2515  0.0225  0.2740  1072.3404  0.172701 -403.161567 -403.153291 -403.152347 -403.194328  32.365 -1934.434544 -1947.016727 -1958.278631 -1798.743881
70685    gdb_70686                 CC12CC1CCOC2=O       2.21475    1.895320    1.254770   4.3320   75.07 -0.2560  0.0094  0.2654  1051.6720  0.160453 -423.062891 -423.054721 -423.053777 -423.095591  31.473 -1884.785405 -1896.545551 -1907.214459 -1755.794027
70686    gdb_70687                 CC12CC1CNCC2=O       2.22560    1.825830    1.213670   2.8222   78.79 -0.2126 -0.0105  0.2021  1082.1865  0.172679 -403.159877 -403.151516 -403.150572 -403.192560  32.675 -1933.374054 -1945.902899 -1957.164803 -1797.634445
70687    gdb_70688                 CC12CC1COCC2=O       2.25636    1.838650    1.225140   3.1648   75.38 -0.2305 -0.0161  0.2143  1060.8850  0.159687 -423.036816 -423.028548 -423.027604 -423.069540  31.798 -1868.423108 -1880.121758 -1890.790666 -1739.446790
70688    gdb_70689                 CC12CC1OCCC2=O       2.25142    1.867270    1.228790   1.7083   75.66 -0.2390 -0.0150  0.2240  1054.9380  0.159347 -423.040872 -423.032579 -423.031635 -423.073585  32.006 -1870.968284 -1882.651247 -1893.320155 -1741.985064
70689    gdb_70690                 CC12CC1OCOC2=N       2.26730    1.965740    1.278280   1.8609   72.91 -0.2596  0.0133  0.2729  1015.2561  0.148615 -439.084309 -439.076333 -439.075389 -439.116781  30.770 -1749.621221 -1760.613924 -1770.689836 -1626.864146
70690    gdb_70691                 CC12CC1OCOC2=O       2.27836    1.964800    1.292920   3.4199   67.83 -0.2659 -0.0011  0.2647   994.5723  0.136343 -458.985218 -458.977350 -458.976406 -459.017588  29.895 -1699.711665 -1709.883586 -1719.366502 -1583.628148
70691    gdb_70692                 CC12CN1CCCC2=O       2.19924    1.876560    1.234330   2.6620   79.42 -0.2293 -0.0165  0.2127  1075.0874  0.171682 -403.158105 -403.149725 -403.148781 -403.190851  32.617 -1932.262108 -1944.779030 -1956.040934 -1796.562032
70692    gdb_70693                 CC12CN1CCNC2=O       2.18861    1.926390    1.281220   3.1463   75.84 -0.2290  0.0207  0.2498  1040.9101  0.160967 -419.224263 -419.215968 -419.215024 -419.257061  31.913 -1825.172677 -1836.853757 -1847.522665 -1695.882606
70693    gdb_70694                 CC12CN1CCOC2=N       2.17597    1.975960    1.298480   2.3945   77.03 -0.2365  0.0164  0.2529  1033.5999  0.160496 -419.195734 -419.187548 -419.186604 -419.228651  31.607 -1807.270473 -1819.019952 -1829.688860 -1678.055075
70694    gdb_70695                 CC12CN1CCOC2=O       2.18464    1.980120    1.314560   3.2498   71.88 -0.2426  0.0018  0.2444  1011.8603  0.148296 -439.097197 -439.089137 -439.088193 -439.129815  30.712 -1757.708557 -1768.648549 -1778.724461 -1635.043098
70695    gdb_70696                 CC12NC1CCCC2=O       2.24228    1.830430    1.204300   3.0751   78.91 -0.2315 -0.0108  0.2207  1088.2447  0.172561 -403.168804 -403.160501 -403.159557 -403.201409  32.488 -1938.975827 -1951.541067 -1962.802971 -1803.187272
70696    gdb_70697                 CC12NC1CCNC2=O       2.35204    1.877790    1.212450   3.5277   75.77 -0.2324  0.0262  0.2586  1055.2738  0.161921 -419.238325 -419.230234 -419.229290 -419.270585  31.785 -1833.996709 -1845.805801 -1856.474709 -1704.369037
70697    gdb_70698                 CC12NC1CCOC2=N       2.25586    1.919970    1.237390   3.3851   76.89 -0.2498  0.0163  0.2661  1053.0421  0.161226 -419.203656 -419.195538 -419.194594 -419.236217  31.574 -1812.241599 -1824.033749 -1834.702657 -1682.802808
70698    gdb_70699                 CC12NC1CCOC2=O       2.26082    1.916950    1.253410   4.8811   71.71 -0.2494  0.0034  0.2527  1032.1999  0.148897 -439.103984 -439.095949 -439.095005 -439.136501  30.747 -1761.967461 -1772.923141 -1782.999053 -1639.238623
70699    gdb_70700                 CC12NC1CNCC2=O       2.27817    1.852840    1.221120   3.2137   75.51 -0.2149 -0.0164  0.1985  1058.1928  0.161340 -419.203052 -419.194854 -419.193910 -419.235584  31.852 -1811.862584 -1823.604532 -1834.273440 -1682.405595
70700    gdb_70701                 CC12NC1COCC2=O       2.31606    1.861560    1.228990   3.3595   71.99 -0.2330 -0.0221  0.2109  1038.2580  0.148262 -439.079503 -439.071370 -439.070425 -439.112079  31.056 -1746.605413 -1757.499597 -1767.574881 -1623.913598
70701    gdb_70702                 CC12OC1CCCC2=O       2.28555    1.842080    1.205520   2.8439   75.23 -0.2418 -0.0239  0.2179  1070.5429  0.159616 -423.053403 -423.045130 -423.044186 -423.086074  31.865 -1878.831599 -1890.527112 -1901.196020 -1749.822024
70702    gdb_70703                 CC12OC1CCNC2=O       2.29893    1.878880    1.219310   4.3448   71.99 -0.2427  0.0075  0.2502  1045.9957  0.148787 -439.115607 -439.107416 -439.106472 -439.148256  31.233 -1769.260998 -1780.118786 -1790.194698 -1646.614991
70703    gdb_70704                 CC12OC1CCOC2=N       2.30527    1.931830    1.234930   3.5848   73.28 -0.2651  0.0025  0.2676  1036.1505  0.148353 -439.088318 -439.080263 -439.079319 -439.120855  30.922 -1752.136905 -1763.080034 -1773.155946 -1629.420617
70704    gdb_70705                 CC12OC1CCOC2=O       2.31163    1.927910    1.248210   4.6713   68.12 -0.2648 -0.0112  0.2536  1016.3032  0.135978 -458.987513 -458.979515 -458.978570 -459.020070  30.130 -1701.151799 -1711.242143 -1720.724432 -1585.185625
70705    gdb_70706                 CC12OC1CNCC2=O       2.32263    1.864180    1.221980   2.6202   71.84 -0.2238 -0.0296  0.1942  1040.7410  0.148345 -439.087066 -439.078884 -439.077940 -439.119683  31.256 -1751.351264 -1762.214699 -1772.290611 -1628.685177
70706    gdb_70707                 CC12OC1COCC2=O       2.36451    1.870780    1.227810   2.4519   68.40 -0.2433 -0.0359  0.2074  1021.5310  0.135286 -458.963032 -458.954924 -458.953979 -458.995682  30.436 -1685.789751 -1695.811070 -1705.293358 -1569.881936
70707    gdb_70708                 NC12CC1CCOC2=O       2.25767    1.917790    1.266790   4.0835   71.75 -0.2292  0.0051  0.2343  1022.3606  0.149290 -439.104233 -439.096147 -439.095202 -439.136825  31.182 -1762.123711 -1773.047387 -1783.122672 -1639.441936
70708    gdb_70709                 NC12CC1OCOC2=N       2.29224    1.992710    1.283050   1.3912   69.37 -0.2513  0.0087  0.2600   988.6017  0.137890 -455.129637 -455.121844 -455.120900 -455.161836  30.265 -1629.460778 -1639.679134 -1649.162050 -1512.909766
70709    gdb_70710                 NC12CC1OCOC2=O       2.33021    1.982510    1.303060   3.0115   64.50 -0.2393 -0.0065  0.2329   966.3393  0.125239 -475.025797 -475.018002 -475.017058 -475.058122  29.580 -1576.571182 -1585.899731 -1594.789651 -1466.836800
70710    gdb_70711                 OC12CC1CCCC2=O       2.25005    1.849520    1.219810   3.0790   75.80 -0.2409 -0.0195  0.2214  1056.3525  0.160459 -423.052323 -423.044389 -423.043444 -423.084479  31.731 -1878.153890 -1890.062128 -1900.730409 -1748.821147
70711    gdb_70712                 OC12CC1CCNC2=O       2.36618    1.883180    1.231980   4.1605   72.15 -0.2362  0.0218  0.2580  1023.5862  0.149827 -439.121718 -439.113976 -439.113032 -439.153580  31.055 -1773.095705 -1784.235245 -1794.311157 -1649.955849
70712    gdb_70713                 OC12CC1CCOC2=N       2.27796    1.937480    1.255830   2.7702   73.38 -0.2397  0.0108  0.2505  1020.3541  0.149047 -439.087847 -439.079993 -439.079049 -439.120060  31.052 -1751.841348 -1762.910607 -1772.986519 -1628.921748
70713    gdb_70714                 OC12CC1CCOC2=O       2.28404    1.938790    1.265290   3.5140   68.21 -0.2535 -0.0038  0.2496  1001.4531  0.136801 -458.987097 -458.979339 -458.978395 -459.019260  30.169 -1700.890755 -1711.131702 -1720.614618 -1584.677343
70714    gdb_70715                 OC12CC1CNCC2=O       2.28685    1.871380    1.237220   2.1513   72.39 -0.2269 -0.0247  0.2022  1026.4482  0.149225 -439.086844 -439.079008 -439.078064 -439.118927  31.114 -1751.211957 -1762.292511 -1772.368423 -1628.210780
70715    gdb_70716                 OC12CC1COCC2=O       2.32390    1.886150    1.246590   2.6973   68.97 -0.2466 -0.0304  0.2162  1005.5937  0.136142 -458.962480 -458.954699 -458.953754 -458.994603  30.324 -1685.443366 -1695.669880 -1705.152169 -1569.204854
70716    gdb_70717                 OC12CC1NCCC2=O       2.29063    1.885400    1.238670   2.8167   72.68 -0.2216 -0.0221  0.1995  1024.8550  0.148469 -439.087468 -439.079495 -439.078551 -439.119722  31.555 -1751.603522 -1762.598107 -1772.674019 -1628.709650
70717    gdb_70718                 OC12CC1OCCC2=O       2.32495    1.912170    1.247380   1.9340   69.22 -0.2475 -0.0295  0.2180  1001.0361  0.135768 -458.966782 -458.958997 -458.958053 -458.998906  30.492 -1688.142910 -1698.366914 -1707.849830 -1571.905025
70718    gdb_70719                 OC12CC1OCOC2=N       2.34765    2.002340    1.292850   1.3329   66.09 -0.2507  0.0010  0.2516   964.5424  0.124875 -475.008663 -475.001085 -475.000140 -475.040617  29.537 -1565.819443 -1575.284161 -1584.173453 -1455.852255
70719    gdb_70720                 OC12CC1OCOC2=O       2.35032    2.006780    1.304280   2.1171   61.06 -0.2645 -0.0142  0.2504   945.3591  0.112616 -494.907511 -494.900020 -494.899075 -494.939443  28.659 -1514.616591 -1523.247350 -1531.543646 -1411.373163
70720    gdb_70721                 CC12CC1CCCC=C2       2.49699    1.512350    1.113690   0.3904   92.15 -0.2235  0.0274  0.2509  1204.4002  0.208074 -351.161906 -351.153371 -351.152427 -351.194608  34.540 -2219.584674 -2234.671246 -2247.712138 -2064.364675
70721    gdb_70722                 CC12CC1CCOC=N2       2.57773    1.590070    1.231430   2.1328   80.63 -0.2227  0.0295  0.2522  1090.8370  0.172383 -403.145852 -403.137681 -403.136736 -403.178335  32.158 -1924.573241 -1937.221312 -1948.482588 -1788.708129
70722    gdb_70723                 CC12CC1COCC=C2       2.68984    1.547920    1.153260   1.0894   85.31 -0.2272  0.0201  0.2473  1137.1339  0.183738 -387.081063 -387.072743 -387.071799 -387.113703  33.013 -2032.521731 -2045.965484 -2057.820384 -1890.377765
70723    gdb_70724                 CC12CC1OCCC=C2       2.53717    1.568630    1.208030   1.1015   85.29 -0.2243  0.0255  0.2497  1126.0294  0.183568 -387.081717 -387.073399 -387.072455 -387.114118  33.201 -2032.932122 -2046.377130 -2058.232030 -1890.638181
70724    gdb_70725                 CC12CC1OCOC=N2       2.77186    1.662960    1.229430   1.4292   73.41 -0.2298  0.0136  0.2434  1039.8396  0.148410 -439.066347 -439.058470 -439.057526 -439.098636  30.619 -1738.349905 -1749.404731 -1759.480643 -1615.477995
70725    gdb_70726                 CC12NC1CCCC=C2       2.44860    1.593690    1.235070   1.5805   86.98 -0.2319  0.0171  0.2490  1126.8543  0.196585 -367.204248 -367.195916 -367.194972 -367.236472  33.841 -2097.550489 -2111.875264 -2124.323160 -1948.407915
70726    gdb_70727                 CC12NC1COCC=C2       2.70265    1.569840    1.150480   2.4923   81.81 -0.2384  0.0117  0.2502  1120.3851  0.172272 -403.120186 -403.111996 -403.111052 -403.152825  32.166 -1908.467595 -1921.103743 -1932.365647 -1772.700375
70727    gdb_70728                 CC12OC1CCCC=C2       2.49819    1.588200    1.227650   2.0276   82.92 -0.2472  0.0078  0.2550  1113.2416  0.183612 -387.089464 -387.081122 -387.080178 -387.121818  33.286 -2037.793434 -2051.223382 -2063.078282 -1895.470001
70728    gdb_70729                 CC12OC1COCC=C2       2.63680    1.601660    1.250170   1.7454   75.82 -0.2466 -0.0097  0.2369  1060.1547  0.159562 -423.001220 -422.993083 -422.992139 -423.033488  31.739 -1846.086297 -1857.867151 -1868.536059 -1716.823836
70729    gdb_70730                 OC12CC1CCCC=C2       2.53499    1.531330    1.123420   1.2337   84.62 -0.2269  0.0221  0.2489  1152.0197  0.184100 -387.086052 -387.077728 -387.076784 -387.118589  33.560 -2035.652374 -2049.093616 -2060.948516 -1893.443774
70730    gdb_70731                 OC12CC1COCC=C2       2.73183    1.569010    1.165900   0.7945   77.76 -0.2300  0.0160  0.2460  1083.4278  0.159894 -423.004828 -422.996793 -422.995849 -423.037152  31.945 -1848.350350 -1860.195210 -1870.864118 -1719.123029
70731    gdb_70732                 OC12CC1OCCC=C2       2.58102    1.591380    1.215780   1.3455   77.95 -0.2276  0.0173  0.2449  1077.2639  0.159647 -423.004552 -422.996459 -422.995515 -423.036771  32.187 -1848.177157 -1859.985622 -1870.654530 -1718.883948
70732    gdb_70733                  CC12CC1CCCCC2       2.29672    1.500770    1.126320   0.1699   92.05 -0.2504  0.0846  0.3350  1234.8047  0.231655 -352.371491 -352.362717 -352.361773 -352.404106  36.088 -2350.758528 -2367.472230 -2381.699114 -2182.112974
70733    gdb_70734                  CC12CC1CCCCO2       2.39962    1.580510    1.175110   1.2037   85.48 -0.2343  0.0838  0.3180  1167.2926  0.207425 -388.292869 -388.284318 -388.283374 -388.325340  34.714 -2165.089283 -2180.165186 -2193.206078 -2009.468306
70734    gdb_70735                  CC12CC1CCCOC2       2.35514    1.577650    1.176080   1.1657   85.33 -0.2424  0.0851  0.3274  1165.8597  0.207878 -388.290201 -388.281738 -388.280794 -388.322577  34.396 -2163.415089 -2178.546213 -2191.587105 -2007.734498
70735    gdb_70736                  CC12CC1CCOCC2       2.41903    1.516520    1.150000   1.1848   85.32 -0.2344  0.0859  0.3203  1177.1487  0.207611 -388.288964 -388.280431 -388.279486 -388.321449  34.559 -2162.638860 -2177.726059 -2190.766323 -2007.026668
70736    gdb_70737                  CC12CC1CCOCO2       2.52428    1.602270    1.203920   2.0070   78.27 -0.2402  0.0825  0.3228  1109.6980  0.183792 -424.217533 -424.209307 -424.208363 -424.249789  32.939 -1981.482032 -1994.984143 -2006.839043 -1838.841078
70737    gdb_70738                  CC12CC1COCCC2       2.41964    1.525080    1.156610   1.2347   85.16 -0.2418  0.0852  0.3270  1175.2605  0.207864 -388.289225 -388.280761 -388.279817 -388.321627  34.387 -2162.802640 -2177.933137 -2190.974029 -2007.138365
70738    gdb_70739                  CC12CC1COCCO2       2.53158    1.604510    1.206920   0.5677   78.55 -0.2340  0.0842  0.3182  1108.7270  0.183622 -424.209790 -424.201560 -424.200616 -424.242026  33.014 -1976.623230 -1990.122831 -2001.977731 -1833.969726
70739    gdb_70740                  CC12CC1COCOC2       2.48380    1.603600    1.209460   1.8294   77.95 -0.2525  0.0837  0.3362  1107.5442  0.184414 -424.214646 -424.206550 -424.205606 -424.246786  32.495 -1979.670413 -1993.254101 -2005.109001 -1836.956669
70740    gdb_70741                  CC12CC1OCCCC2       2.37688    1.573780    1.175830   1.2616   85.42 -0.2306  0.0862  0.3169  1166.7734  0.207408 -388.291153 -388.282614 -388.281670 -388.323594  34.643 -2164.012477 -2179.095911 -2192.136803 -2008.372675
70741    gdb_70742                  CC12CC1OCCCO2       2.46162    1.661700    1.224720   1.8189   78.91 -0.2344  0.0834  0.3178  1102.2743  0.183043 -424.209408 -424.201104 -424.200160 -424.241667  33.282 -1976.383521 -1989.836687 -2001.691587 -1833.744450
70742    gdb_70743                  CC12CC1OCCOC2       2.43369    1.650510    1.225340   0.3761   78.62 -0.2331  0.0905  0.3236  1101.2370  0.183600 -424.208498 -424.200253 -424.199309 -424.240741  32.966 -1975.812488 -1989.302676 -2001.157576 -1833.163377
70743    gdb_70744                  CC12CC1OCOCC2       2.50535    1.593560    1.200180   2.0019   78.11 -0.2382  0.0861  0.3242  1110.2529  0.183777 -424.215278 -424.207051 -424.206107 -424.247547  32.872 -1980.066999 -1993.568483 -2005.423383 -1837.434203
70744    gdb_70745                  CC12CCCCCC1O2       2.38208    1.508520    1.121650   1.9680   84.42 -0.2512  0.0798  0.3310  1197.9797  0.207423 -388.301767 -388.293155 -388.292211 -388.334374  34.690 -2170.672858 -2185.710483 -2198.751375 -2015.137222
70745    gdb_70746                  CC12CCCOCC1N2       2.46661    1.528570    1.154570   1.7899   81.22 -0.2335  0.0788  0.3123  1154.2179  0.196341 -404.331210 -404.322831 -404.321887 -404.363618  33.652 -2040.544434 -2054.839089 -2067.286985 -1891.261298
70746    gdb_70747                  CC12CCCOCC1O2       2.51316    1.528790    1.149660   1.5410   77.56 -0.2472  0.0790  0.3262  1140.7888  0.183498 -424.217163 -424.208832 -424.207888 -424.249611  33.051 -1981.249853 -1994.686076 -2006.540976 -1838.729382
70747    gdb_70748                  CC12CCOCCC1O2       2.51503    1.520720    1.142330   1.7630   77.83 -0.2421  0.0829  0.3249  1142.7011  0.183332 -424.218312 -424.209945 -424.209001 -424.250800  33.153 -1981.970861 -1995.384494 -2007.239394 -1839.475490
70748    gdb_70749                  CC12CN1CCCOC2       2.38214    1.649410    1.226190   1.4112   82.31 -0.2237  0.0845  0.3082  1119.2735  0.195902 -404.326715 -404.318409 -404.317464 -404.358936  33.564 -2037.723781 -2052.064244 -2064.511513 -1888.323301
70749    gdb_70750                  CC12CN1CCOCC2       2.45464    1.580360    1.197570   0.9945   82.23 -0.2202  0.0893  0.3095  1130.9348  0.195709 -404.325817 -404.317456 -404.316512 -404.358107  33.714 -2037.160278 -2051.466228 -2063.914124 -1887.803096
70750    gdb_70751                  CC12COCCCC1N2       2.39837    1.580440    1.172150   1.7948   81.38 -0.2326  0.0788  0.3114  1145.7508  0.196344 -404.332160 -404.323768 -404.322824 -404.364570  33.673 -2041.140567 -2055.427065 -2067.874961 -1891.858686
70751    gdb_70752                  CC12COCCCC1O2       2.44832    1.575560    1.163550   1.4458   77.73 -0.2467  0.0798  0.3265  1134.1682  0.183465 -424.218009 -424.209657 -424.208713 -424.250475  33.090 -1981.780726 -1995.203771 -2007.058671 -1839.271550
70752    gdb_70753                  CC12COCOCC1N2       2.53550    1.601950    1.202380   1.5264   74.07 -0.2442  0.0750  0.3192  1089.3830  0.172812 -440.254942 -440.246926 -440.245981 -440.287101  31.777 -1856.352345 -1869.097052 -1880.358329 -1720.027897
70753    gdb_70754                  CC12COCOCC1O2       2.59052    1.596150    1.192590   0.2151   70.45 -0.2628  0.0690  0.3318  1078.3500  0.160010 -460.140154 -460.132195 -460.131251 -460.172336  31.164 -1796.592780 -1808.484703 -1819.153611 -1667.020329
70754    gdb_70755                  OC12CC1CCCCC2       2.33230    1.536430    1.145820   1.1564   85.11 -0.2438  0.0807  0.3245  1179.7246  0.207897 -388.297810 -388.289325 -388.288381 -388.330167  34.945 -2168.189805 -2183.307124 -2196.348016 -2012.497292
70755    gdb_70756                  OC12CC1CCCOC2       2.41132    1.600220    1.182230   1.8831   78.06 -0.2415  0.0820  0.3235  1116.7135  0.184307 -424.215665 -424.207549 -424.206604 -424.247761  33.114 -1980.309845 -1993.880982 -2005.735255 -1837.568490
70756    gdb_70757                  OC12CC1CCOCC2       2.45837    1.550270    1.169930   1.4711   78.40 -0.2352  0.0793  0.3144  1122.7440  0.183918 -424.214737 -424.206507 -424.205563 -424.246955  33.387 -1979.727517 -1993.227118 -2005.082018 -1837.062718
70757    gdb_70758                  OC12CC1COCCC2       2.46055    1.558390    1.174990   2.4072   78.22 -0.2412  0.0768  0.3180  1121.3927  0.184094 -424.214449 -424.206284 -424.205340 -424.246579  33.240 -1979.546794 -1993.087183 -2004.942083 -1836.826775
70758    gdb_70759                  OC12CC1COCOC2       2.54544    1.622870    1.215950   1.4686   70.73 -0.2525  0.0818  0.3344  1058.8333  0.160833 -460.139846 -460.132107 -460.131162 -460.171678  31.218 -1796.399507 -1808.429482 -1819.097763 -1666.607428
70759    gdb_70760                  OC12CC1OCCCC2       2.41136    1.609330    1.194640   1.4104   78.44 -0.2315  0.0784  0.3099  1113.6173  0.183696 -424.216286 -424.208038 -424.207093 -424.248479  33.490 -1980.699528 -1994.187834 -2006.042107 -1838.019042
70760    gdb_70761                  OC12CC1OCCOC2       2.49407    1.668300    1.227380   1.2555   71.31 -0.2339  0.0816  0.3155  1054.7578  0.159978 -460.132600 -460.124694 -460.123749 -460.164569  31.708 -1791.852577 -1803.777758 -1814.446039 -1662.146467
70761    gdb_70762                  OC12CC1OCOCC2       2.54547    1.626540    1.218880   2.0652   71.19 -0.2389  0.0742  0.3131  1057.8946  0.160071 -460.139971 -460.132042 -460.131098 -460.171982  31.714 -1796.477946 -1808.388694 -1819.057602 -1666.798191
70762    gdb_70763             CC12CC3(C#C)C1CC23       3.84517    1.309830    1.119690   0.9008   88.26 -0.2474  0.0435  0.2910  1132.2930  0.158027 -348.657111 -348.648964 -348.648020 -348.689256  32.686 -1903.506508 -1915.282342 -1925.951250 -1774.678911
70763    gdb_70764             CC12CC3(C#C)C1CN23       4.01518    1.338200    1.153750   1.7735   84.67 -0.2315  0.0245  0.2560  1094.3851  0.146254 -364.689102 -364.681069 -364.680125 -364.721143  31.958 -1774.976977 -1785.935167 -1796.011079 -1652.461493
70764    gdb_70765             CC12CC3(C#C)C1OC23       3.96757    1.309260    1.114620   1.9063   80.71 -0.2361  0.0324  0.2686  1104.3587  0.133697 -384.568951 -384.560981 -384.560036 -384.601029  31.444 -1711.852082 -1721.961252 -1731.443541 -1596.097379
70765    gdb_70766             CC12CC3(C#N)C1CC23       3.83754    1.317850    1.125210   4.5890   82.22 -0.2923  0.0237  0.3159  1104.2431  0.147918 -364.764490 -364.756718 -364.755774 -364.796464  30.512 -1822.283626 -1833.405595 -1843.481507 -1699.726098
70766    gdb_70767             CC12CC3(C#N)C1CN23       4.00747    1.346500    1.159400   4.8252   78.65 -0.2528  0.0035  0.2563  1067.0847  0.136014 -380.794128 -380.786451 -380.785507 -380.826007  29.869 -1692.277566 -1702.569969 -1712.052885 -1576.037799
70767    gdb_70768             CC12CC3(C#N)C1NC23       3.92233    1.316900    1.122860   3.5731   78.69 -0.2490  0.0142  0.2632  1087.9226  0.136536 -380.798967 -380.791309 -380.790364 -380.830894  29.798 -1695.314082 -1705.618408 -1715.100696 -1579.104436
70768    gdb_70769             CC12CC3(C#N)C1OC23       3.96207    1.316730    1.119900   4.8511   74.80 -0.2583  0.0107  0.2691  1076.5992  0.123503 -400.674731 -400.667129 -400.666184 -400.706638  29.308 -1629.625813 -1639.076726 -1647.966018 -1520.141180
70769    gdb_70770             CC12NC3(C#C)C1NC23       3.86372    1.341420    1.133430   1.1451   80.95 -0.2277  0.0184  0.2461  1089.4613  0.135206 -380.726176 -380.718264 -380.717319 -380.758231  31.226 -1649.637075 -1659.782013 -1669.264301 -1533.507749
70770    gdb_70771             CC12NC3(C#C)C1OC23       3.88573    1.341810    1.129560   1.4888   77.18 -0.2404  0.0169  0.2573  1078.5399  0.122079 -400.601773 -400.593915 -400.592971 -400.633807  30.765 -1583.844011 -1593.134282 -1602.024202 -1474.439072
70771    gdb_70772             CC12NC3(C#N)C1CC23       3.78169    1.352190    1.142940   4.7780   78.50 -0.2491  0.0074  0.2565  1077.3832  0.136431 -380.797692 -380.790037 -380.789093 -380.829608  29.829 -1694.514008 -1704.820216 -1714.303132 -1578.297459
70772    gdb_70773             CC12NC3(C#N)C1NC23       3.85741    1.348340    1.138120   3.5575   75.07 -0.2491 -0.0034  0.2457  1062.6736  0.124873 -396.830700 -396.823135 -396.822191 -396.862594  29.180 -1566.622654 -1576.096158 -1584.986078 -1456.769674
70773    gdb_70774             CC12NC3(C#N)C1OC23       3.88079    1.348980    1.134490   4.5894   71.31 -0.2625 -0.0056  0.2569  1051.6263  0.111768 -416.705493 -416.697987 -416.697042 -416.737364  28.697 -1500.325073 -1508.947047 -1517.243343 -1397.195224
70774    gdb_70775             CC12OC3(C#C)C1CC23       3.72176    1.377550    1.153160   1.9061   80.53 -0.2329  0.0170  0.2499  1081.8584  0.133624 -384.571745 -384.563775 -384.562830 -384.603829  31.472 -1713.605342 -1723.714512 -1733.196801 -1597.854405
70775    gdb_70776             CC12OC3(C#C)C1NC23       3.78805    1.373060    1.147450   1.0992   77.09 -0.2404  0.0063  0.2467  1067.5954  0.122084 -400.604437 -400.596567 -400.595623 -400.636491  30.779 -1585.515695 -1594.798436 -1603.688356 -1476.123306
70776    gdb_70777             CC12OC3(C#C)C1OC23       3.79769    1.375100    1.143580   0.5022   73.49 -0.2474  0.0041  0.2515  1056.4307  0.108916 -420.479465 -420.471653 -420.470709 -420.511501  30.303 -1519.365579 -1527.796162 -1536.093086 -1416.699459
70777    gdb_70778             CC12OC3(C#N)C1CC23       3.71746    1.385240    1.158520   4.9851   74.61 -0.2563 -0.0054  0.2509  1055.1323  0.123305 -400.675299 -400.667675 -400.666731 -400.707228  29.422 -1629.982238 -1639.419346 -1648.309266 -1520.511410
70778    gdb_70779             CC12OC3(C#N)C1NC23       3.78320    1.379880    1.152080   3.6074   71.29 -0.2617 -0.0164  0.2454  1041.3710  0.111676 -416.707101 -416.699571 -416.698627 -416.738999  28.775 -1501.334108 -1509.941021 -1518.237945 -1398.221201
70779    gdb_70780             CC12OC3(C#N)C1OC23       3.79323    1.381850    1.148190   4.3906   67.67 -0.2724 -0.0194  0.2529  1030.3062  0.098517 -436.581243 -436.573769 -436.572825 -436.613122  28.290 -1434.628019 -1442.381520 -1450.085448 -1338.240754
70780    gdb_70781             OC12CC3(C#C)C1CC23       3.89164    1.330180    1.134670   1.2862   80.46 -0.2462  0.0408  0.2871  1074.8589  0.134666 -384.583074 -384.575263 -384.574319 -384.614897  31.412 -1720.714392 -1730.923336 -1740.406252 -1604.799674
70781    gdb_70782             OC12CC3(C#C)C1NC23       3.95119    1.332940    1.130750   0.9838   76.62 -0.2351  0.0315  0.2666  1058.5944  0.123413 -400.619061 -400.611453 -400.610509 -400.650761  30.532 -1594.692387 -1604.139535 -1613.029455 -1485.077860
70782    gdb_70783             OC12CC3(C#C)C1OC23       3.98550    1.331230    1.128060   2.7191   72.94 -0.2353  0.0295  0.2648  1048.1699  0.110054 -420.491807 -420.484107 -420.483162 -420.523655  30.286 -1527.110295 -1535.611159 -1543.907456 -1424.326203
70783    gdb_70784             OC12CC3(C#N)C1CC23       3.88508    1.339210    1.140940   4.2149   74.65 -0.2773  0.0206  0.2979  1046.7338  0.124563 -400.690007 -400.682586 -400.681641 -400.721640  29.202 -1639.211640 -1648.776132 -1657.665425 -1529.555070
70784    gdb_70785             OC12CC3(C#N)C1NC23       3.94236    1.341190    1.136290   2.8540   70.94 -0.2570  0.0103  0.2673  1031.1074  0.113179 -416.725056 -416.717819 -416.716875 -416.756578  28.395 -1512.601032 -1521.391805 -1529.688729 -1409.252182
70785    gdb_70786             OC12CC3(C#N)C1OC23       3.98134    1.339720    1.134080   4.8150   67.30 -0.2579  0.0074  0.2653  1020.3510  0.099872 -436.597152 -436.589836 -436.588892 -436.628806  28.109 -1444.611059 -1452.463707 -1460.167635 -1348.082605
70786    gdb_70787            CC12CC3(C)C(C1)OC23       2.83853    1.649240    1.402430   1.6202   81.77 -0.2331  0.0872  0.3203  1039.3711  0.183089 -387.063930 -387.056039 -387.055095 -387.095574  32.487 -2021.770620 -2035.483574 -2047.338474 -1879.001654
70787    gdb_70788            CC12CC3(C)C(CC13)C2       2.76597    1.629200    1.392820   0.0993   89.34 -0.2576  0.0928  0.3503  1076.5807  0.207193 -351.141256 -351.133189 -351.132245 -351.172953  33.849 -2206.626613 -2222.006859 -2235.047751 -2050.775968
70788    gdb_70789            CC12CC3(C)C(CC13)O2       2.92459    1.664720    1.419900   1.5086   82.21 -0.2342  0.0950  0.3292  1029.0311  0.182759 -387.066077 -387.058156 -387.057212 -387.097715  32.695 -2023.117881 -2036.812010 -2048.666910 -1880.345151
70789    gdb_70790            CC12CC3(O)C(C1)OC23       2.84758    1.681610    1.423620   2.5967   74.32 -0.2364  0.0719  0.3083   987.6073  0.159327 -422.986127 -422.978450 -422.977506 -423.017612  31.431 -1836.615304 -1848.684812 -1859.353720 -1706.861503
70790    gdb_70791            CC12CC3(O)C(CC13)C2       2.81297    1.653310    1.413710   1.3488   81.74 -0.2390  0.0803  0.3192  1023.5032  0.183808 -387.066990 -387.059268 -387.058324 -387.098356  32.581 -2023.690797 -2037.509800 -2049.364700 -1880.747384
70791    gdb_70792            CC12CC3(O)C(CC13)O2       2.97190    1.691540    1.442360   2.3229   74.69 -0.2365  0.0729  0.3094   975.8451  0.159348 -422.990554 -422.982980 -422.982036 -423.021857  31.416 -1839.393286 -1851.527428 -1862.196336 -1709.525279
70792    gdb_70793              CC12CC3(O)CC1CC23       2.79851    1.655050    1.414990   1.3208   81.80 -0.2456  0.0804  0.3260  1023.1055  0.183597 -387.066416 -387.058586 -387.057642 -387.097927  32.727 -2023.330607 -2037.081839 -2048.936739 -1880.478183
70793    gdb_70794              CC12CC3(O)CC1OC23       2.87238    1.676380    1.424300   2.5676   74.20 -0.2359  0.0721  0.3080   986.2747  0.159394 -422.987572 -422.979908 -422.978964 -423.019047  31.387 -1837.522055 -1849.599720 -1860.268628 -1707.761978
70794    gdb_70795              CC12CC3CC1C3(C)O2       2.69700    1.753170    1.445900   1.3436   81.84 -0.2329  0.0968  0.3297  1022.1327  0.182966 -387.071961 -387.064058 -387.063114 -387.103607  32.622 -2026.810144 -2040.515568 -2052.370468 -1884.042434
70795    gdb_70796              CC12CC3NC1C3(C)O2       2.73686    1.763240    1.450110   1.3561   78.41 -0.2270  0.0855  0.3125  1002.1298  0.171585 -403.113831 -403.106038 -403.105094 -403.145440  31.869 -1904.479775 -1917.365045 -1928.626949 -1768.066221
70796    gdb_70797              CC12CC3OC1C3(C)N2       2.80026    1.711290    1.426520   1.5367   78.37 -0.2288  0.0769  0.3057  1011.4609  0.171645 -403.109798 -403.102033 -403.101088 -403.141373  31.825 -1901.949031 -1914.851871 -1926.113148 -1765.514142
70797    gdb_70798              CC12CC3OC1C3(C)O2       2.74950    1.776570    1.451200   0.2810   74.57 -0.2374  0.0790  0.3163   986.6876  0.158660 -422.992655 -422.984916 -422.983972 -423.024267  31.298 -1840.711683 -1852.742285 -1863.411193 -1711.037575
70798    gdb_70799            OC12CC3(O)C(C1)OC23       2.88199    1.709510    1.445770   3.7886   66.85 -0.2390  0.0649  0.3039   935.2878  0.135627 -458.908813 -458.901386 -458.900441 -458.940089  30.318 -1651.766840 -1662.215493 -1671.697781 -1534.996828
70799    gdb_70800            OC12CC3(O)C(CC13)C2       2.84763    1.679030    1.435950   1.2176   74.30 -0.2425  0.0768  0.3194   970.6670  0.160251 -422.991252 -422.983805 -422.982860 -423.022378  31.422 -1839.831288 -1852.045123 -1862.713403 -1709.852211
70800    gdb_70801             CC12CC3(C)C1C2C3=O       2.91285    1.524500    1.206900   3.5367   80.12 -0.2300  0.0133  0.2433  1091.6592  0.158076 -385.876917 -385.868492 -385.867548 -385.909417  32.734 -1904.760899 -1916.361658 -1927.030566 -1775.900043
70801    gdb_70802             CC12CC3(C)C1N2C3=O       2.89416    1.585110    1.242920   4.3009   76.05 -0.2408  0.0078  0.2486  1058.2027  0.146304 -401.924889 -401.916562 -401.915618 -401.957356  31.920 -1786.259589 -1797.032664 -1807.108576 -1663.755400
70802    gdb_70803             CC12CC3(C)N1C2C3=O       2.93744    1.569290    1.237580   3.1003   76.85 -0.2419 -0.0086  0.2333  1058.7460  0.146440 -401.927461 -401.919126 -401.918182 -401.959962  31.840 -1787.873542 -1798.641597 -1808.717509 -1665.390688
70803    gdb_70804           CC12CC3(O)C(C13)C2=O       2.92475    1.544470    1.220880   2.4730   72.69 -0.2348  0.0076  0.2424  1036.2000  0.134480 -421.798590 -421.790517 -421.789573 -421.830746  31.522 -1719.276769 -1729.320678 -1738.803594 -1603.314988
70804    gdb_70805             CC12CC3(O)C1C2C3=O       2.95207    1.546010    1.219250   4.8130   72.92 -0.2339  0.0075  0.2414  1042.7864  0.134566 -421.798175 -421.790160 -421.789216 -421.830198  31.452 -1719.016352 -1729.096657 -1738.579573 -1602.971113
70805    gdb_70806             CC12CC3(O)C1N2C3=N       3.02565    1.588260    1.249790   2.0057   74.20 -0.2549  0.0182  0.2731  1026.0294  0.135349 -417.952988 -417.945019 -417.944074 -417.984965  31.297 -1655.287793 -1665.396336 -1674.878624 -1538.853498
70806    gdb_70807             CC12CC3(O)C1N2C3=O       2.93247    1.607890    1.256120   5.4471   69.00 -0.2458  0.0012  0.2470  1008.9436  0.122791 -437.846163 -437.838246 -437.837302 -437.878163  30.610 -1600.525083 -1609.777703 -1618.667623 -1490.842785
70807    gdb_70808             CC12OC3(C)C1C2C3=O       2.89868    1.621300    1.253060   3.5655   72.76 -0.2238  0.0017  0.2255  1033.9706  0.133453 -421.792689 -421.784433 -421.783489 -421.825132  31.565 -1715.573838 -1725.502913 -1734.985829 -1599.792152
70808    gdb_70809             OC12CC3(O)C1C2C3=O       2.97117    1.564420    1.231640   3.8111   65.55 -0.2403  0.0009  0.2412   988.4894  0.110879 -457.719086 -457.711409 -457.710465 -457.750770  30.284 -1533.054060 -1541.568730 -1549.865654 -1429.911033
70809    gdb_70810             CC12CC3(C)C1C=CC23       2.52357    1.880690    1.395840   0.1347   87.30 -0.2156  0.0100  0.2256  1029.9781  0.182665 -349.918865 -349.910852 -349.909908 -349.950542  33.074 -2067.416879 -2081.053905 -2092.908805 -1924.924646
70810    gdb_70811             CC12CC3(O)C1C=CC23       2.53284    1.926320    1.416970   1.4725   79.82 -0.2156  0.0110  0.2266   978.9197  0.159169 -385.845616 -385.837858 -385.836913 -385.877098  31.865 -1885.119240 -1897.138547 -1907.806828 -1755.619580
70811    gdb_70812             CC12OC3(C)C1C=CC23       2.42710    1.990400    1.416170   1.4897   79.68 -0.2221 -0.0008  0.2214   991.9679  0.157969 -385.836344 -385.828377 -385.827433 -385.868098  32.189 -1879.300976 -1891.189134 -1901.858042 -1749.971999
70812    gdb_70813             OC12CC3(O)C1C=CC23       2.54233    1.971320    1.436770   1.8575   72.35 -0.2142  0.0122  0.2264   929.6529  0.135629 -421.769135 -421.761655 -421.760710 -421.800379  30.674 -1700.793491 -1711.209513 -1720.691801 -1584.259422
70813    gdb_70814              CC12CC3(C)C1CC23C       2.28240    1.619750    1.454410   0.1814   90.77 -0.2615  0.0872  0.3486  1106.1159  0.204295 -351.106696 -351.097476 -351.096532 -351.139548  36.647 -2184.939902 -2199.596630 -2212.637522 -2029.814030
70814    gdb_70815              CC12CC3(C)C1CC23O       2.35456    1.631080    1.476050   1.2505   83.36 -0.2445  0.0732  0.3177  1059.4225  0.180901 -387.033747 -387.024787 -387.023843 -387.066398  35.421 -2002.830515 -2015.872663 -2027.727563 -1860.693452
70815    gdb_70816              CC12CC3(C)C1OC23C       2.34363    1.659890    1.438890   1.6941   83.16 -0.2235  0.0849  0.3084  1071.4969  0.179973 -387.025522 -387.016404 -387.015460 -387.058426  35.478 -1997.669254 -2010.612255 -2022.467155 -1855.690950
70816    gdb_70817              CC12CC3(C)N1CC23C       2.28808    1.677150    1.465340   1.8176   86.98 -0.2205  0.0849  0.3054  1080.5603  0.192418 -367.142731 -367.133535 -367.132591 -367.175643  36.086 -2058.948018 -2072.730625 -2085.178522 -1910.237170
70817    gdb_70818              CC12CC3(C)N1CC23O       2.35717    1.685120    1.487010   1.5986   79.87 -0.2372  0.0715  0.3087  1034.1071  0.169052 -403.072369 -403.063473 -403.062529 -403.105008  34.803 -1878.461997 -1890.655124 -1901.917028 -1742.694777
70818    gdb_70819              CC12CC3(O)C1CC23C       2.30442    1.652910    1.483600   1.2040   83.21 -0.2477  0.0792  0.3269  1052.4496  0.180940 -387.033285 -387.024358 -387.023414 -387.065885  35.380 -2002.540606 -2015.603461 -2027.458361 -1860.371540
70819    gdb_70820              CC12CC3(O)C1CC23O       2.38048    1.663490    1.508860   1.6033   75.70 -0.2482  0.0689  0.3171  1005.1215  0.157591 -422.960275 -422.951652 -422.950707 -422.992612  34.106 -1820.392941 -1831.868826 -1842.537106 -1691.173778
70820    gdb_70821              CC12CC3(O)C1OC23C       2.35638    1.693080    1.462670   2.5013   75.67 -0.2238  0.0725  0.2962  1020.0808  0.156440 -422.949128 -422.940283 -422.939339 -422.981810  34.263 -1813.398099 -1824.734676 -1835.403584 -1684.395426
70821    gdb_70822              CC12OC3(C)C1CC23C       2.23296    1.692010    1.505820   1.5524   83.13 -0.2215  0.0861  0.3076  1060.9732  0.179912 -387.028793 -387.019675 -387.018731 -387.061685  35.546 -1999.721836 -2012.664836 -2024.519737 -1857.736002
70822    gdb_70823              CC12CC3C1(O)CC23O       2.32661    1.685390    1.511520   2.3042   75.70 -0.2414  0.0671  0.3085  1000.3377  0.157489 -422.956558 -422.947916 -422.946972 -422.988910  34.166 -1818.060490 -1829.524452 -1840.193360 -1688.850740
70823    gdb_70824              CC12NC3(C)C1NC23C       2.27727    1.683080    1.461680   1.6596   83.40 -0.2155  0.0736  0.2892  1065.3675  0.181562 -383.181898 -383.172894 -383.171950 -383.214671  35.225 -1934.921491 -1947.935401 -1959.790301 -1792.500794
70824    gdb_70825              CC12NC3(C)C1OC23C       2.29391    1.701790    1.448610   1.6114   79.55 -0.2278  0.0703  0.2980  1052.1960  0.168500 -403.061585 -403.052574 -403.051630 -403.094455  34.797 -1871.694940 -1883.815903 -1895.077808 -1736.072674
70825    gdb_70826              CC12OC3(C)C1NC23C       2.25111    1.716410    1.485950   1.2905   79.61 -0.2278  0.0741  0.3018  1045.4488  0.168440 -403.063514 -403.054507 -403.053563 -403.096357  34.842 -1872.905405 -1885.028878 -1896.290782 -1737.266197
70826    gdb_70827              CC12NC3C1(O)CC23O       2.34122    1.708010    1.496490   1.5171   71.80 -0.2233  0.0623  0.2856   983.7356  0.146237 -438.994640 -438.986189 -438.985245 -439.026905  33.280 -1693.353117 -1704.047753 -1714.123665 -1570.466147
70827    gdb_70828              CC12OC3(C)C1CC23O       2.28056    1.716060    1.509590   2.4865   75.84 -0.2215  0.0685  0.2900  1018.5105  0.156336 -422.952856 -422.943975 -422.943030 -422.985586  34.367 -1815.737452 -1827.051439 -1837.719720 -1686.764900
70828    gdb_70829              CC12OC3(C)C1OC23C       2.26059    1.737570    1.468640   0.4438   75.91 -0.2343  0.0727  0.3070  1033.4279  0.155314 -422.942372 -422.933368 -422.932424 -422.975298  34.405 -1809.158648 -1820.395451 -1831.064359 -1680.309087
70829    gdb_70830              CC12OC3C1(O)CC23O       2.36857    1.725450    1.486270   3.5095   68.22 -0.2212  0.0600  0.2812   970.1615  0.132768 -458.869572 -458.860959 -458.860014 -458.902086  33.133 -1627.142760 -1636.847186 -1646.329475 -1511.149604
70830    gdb_70831              OC12CC3(O)C1CC23O       2.40039    1.696860    1.535450   2.9673   68.20 -0.2410  0.0593  0.3003   954.1316  0.134050 -458.881807 -458.873486 -458.872541 -458.913848  32.910 -1634.820332 -1644.707992 -1654.190280 -1518.530364
70831    gdb_70832              CC12CC3(C)C1CCC23       2.37054    1.819270    1.358760   0.0821   89.58 -0.2673  0.0839  0.3512  1083.9763  0.206655 -351.143536 -351.135016 -351.134072 -351.175893  34.386 -2208.057334 -2223.153318 -2236.194210 -2052.620845
70832    gdb_70833              CC12CC3(C)C1COC23       2.47129    1.850220    1.373660   1.4738   82.32 -0.2282  0.0938  0.3220  1039.3752  0.182748 -387.064252 -387.056005 -387.055060 -387.096416  32.828 -2021.972677 -2035.462238 -2047.316511 -1879.530017
70833    gdb_70834              CC12CC3(O)C1CCC23       2.38862    1.860650    1.382030   1.3113   82.02 -0.2496  0.0792  0.3288  1031.2312  0.183430 -387.070676 -387.062517 -387.061573 -387.102666  33.061 -2026.003795 -2039.548577 -2051.403477 -1883.451948
70834    gdb_70835              CC12CC3(O)C1COC23       2.47509    1.895320    1.391310   0.9752   74.53 -0.2262  0.0713  0.2974   988.3778  0.159340 -422.990133 -422.982197 -422.981253 -423.021993  31.596 -1839.129105 -1851.036088 -1861.704996 -1709.610620
70835    gdb_70836              CC12OC3(C)C1CCC23       2.27977    1.921890    1.376770   1.8250   81.96 -0.2182  0.0804  0.2987  1047.0009  0.182232 -387.060692 -387.052307 -387.051362 -387.093012  33.367 -2019.738745 -2033.141710 -2044.995983 -1877.393976
70836    gdb_70837              CC12OC3(C)C1COC23       2.36548    1.953630    1.389300   1.2586   74.96 -0.2285  0.0851  0.3137  1003.5890  0.158144 -422.978807 -422.970681 -422.969737 -423.010957  31.827 -1832.021938 -1843.809695 -1854.478603 -1702.685431
70837    gdb_70838              OC12CC3(O)C1CCC23       2.40702    1.901370    1.404230   1.0329   74.51 -0.2506  0.0686  0.3192   979.9593  0.160075 -422.994703 -422.986885 -422.985940 -423.026374  31.776 -1841.996821 -1853.977851 -1864.646131 -1712.359737
70838    gdb_70839              OC12CC3(O)C1COC23       2.50285    1.933390    1.418980   2.3103   67.25 -0.2202  0.0663  0.2865   936.4972  0.135807 -458.912017 -458.904344 -458.903400 -458.943646  30.420 -1653.777379 -1664.071664 -1673.554580 -1537.228878
70839    gdb_70840            CC12CC3(C)C1C1C2N31       3.12878    1.748720    1.434070   1.7504   81.80 -0.2207  0.0786  0.2993   992.0920  0.171013 -365.940947 -365.933324 -365.932380 -365.972286  31.460 -1932.669362 -1945.661936 -1956.923840 -1796.342404
70840    gdb_70841          CC12CC3(C)C4C(C14)C23       2.99364    1.739560    1.407510   0.0637   85.62 -0.2321  0.0954  0.3275  1019.7858  0.182721 -349.896342 -349.888627 -349.887683 -349.927714  32.301 -2053.283494 -2067.107517 -2078.962417 -1910.599870
70841    gdb_70842          CC12CC3(C)C4C(C14)N23       3.05593    1.803200    1.464970   1.6161   81.78 -0.2177  0.0896  0.3073   980.7174  0.171060 -365.940590 -365.932990 -365.932046 -365.971890  31.502 -1932.445341 -1945.452348 -1956.714252 -1796.093910
70842    gdb_70843            CC12CC3(C)C4C1N4C23       3.05126    1.752250    1.409440   1.8980   81.26 -0.2238  0.0767  0.3006  1001.3291  0.171260 -365.941156 -365.933532 -365.932588 -365.972538  31.322 -1932.800511 -1945.792457 -1957.054361 -1796.500536
70843    gdb_70844          CC12CC3(O)C4C(C13)N24       3.15831    1.780280    1.455790   1.0087   74.25 -0.2241  0.0660  0.2902   939.6561  0.147315 -401.863630 -401.856237 -401.855293 -401.894793  30.362 -1747.819015 -1759.178183 -1769.254095 -1624.496554
70844    gdb_70845          CC12CC3(O)C4C(C14)C23       3.02425    1.769760    1.428420   1.3489   78.02 -0.2334  0.0781  0.3115   967.4144  0.159023 -385.820014 -385.812508 -385.811564 -385.851245  31.225 -1869.053754 -1881.231194 -1891.900102 -1739.396590
70845    gdb_70846            CC12CC3(O)C4C1N4C23       3.07764    1.784950    1.430870   2.7339   73.76 -0.2279  0.0651  0.2930   948.9438  0.147510 -401.863603 -401.856203 -401.855259 -401.894819  30.246 -1747.802073 -1759.156848 -1769.232760 -1624.512869
70846    gdb_70847          CC12OC3(C)C4C(C14)C23       2.90656    1.891610    1.458350   1.4475   77.89 -0.2386  0.0927  0.3313   965.2357  0.158506 -385.826212 -385.818681 -385.817736 -385.857539  30.996 -1872.943055 -1885.104807 -1895.773087 -1743.346131
70847    gdb_70848            CC12OC3(C)C4C1N4C23       2.95553    1.906830    1.459230   0.5561   73.79 -0.2410  0.0693  0.3103   947.1064  0.146901 -401.869117 -401.861685 -401.860741 -401.900439  30.038 -1751.262157 -1762.596852 -1772.672764 -1628.039470
70848    gdb_70849          OC12CC3(O)C4C(C14)C23       3.09089    1.792400    1.435970   1.9029   70.41 -0.2212  0.0717  0.2929   917.4922  0.135648 -421.744426 -421.737345 -421.736401 -421.775217  29.904 -1685.288371 -1695.954769 -1705.437685 -1568.470041
70849    gdb_70850            OC12CC3(O)C4C1N4C23       3.15202    1.807450    1.438440   3.5078   66.27 -0.2281  0.0572  0.2853   899.0669  0.124022 -437.786892 -437.779893 -437.778949 -437.817690  28.970 -1563.331997 -1573.160670 -1582.050590 -1452.895433
70850    gdb_70851            CC12CC3(C)C4C1C2C34       3.48348    1.551960    1.299430   0.0578   85.09 -0.2134  0.0868  0.3002  1062.2859  0.183323 -349.924377 -349.916630 -349.915686 -349.955799  32.338 -2070.875709 -2084.679652 -2096.534552 -1928.223460
70851    gdb_70852            CC12CC3(C)C4C1C2N34       3.58640    1.575240    1.318770   1.7761   81.29 -0.2165  0.0746  0.2911  1035.4913  0.171614 -365.969326 -365.961651 -365.960706 -366.000772  31.469 -1950.477440 -1963.437383 -1974.698659 -1814.217625
70852    gdb_70853            CC12CC3(O)C4C1C2C34       3.54310    1.569290    1.314500   1.3882   77.45 -0.2139  0.0727  0.2866  1008.4655  0.159652 -385.844578 -385.837156 -385.836211 -385.875683  31.190 -1884.467885 -1896.698036 -1907.366316 -1754.731655
70853    gdb_70854            CC12CC3(O)C4C3N1C24       3.64724    1.593350    1.334170   1.1574   73.67 -0.2208  0.0638  0.2845   981.9037  0.147996 -401.888314 -401.880996 -401.880052 -401.919393  30.274 -1763.308448 -1774.714679 -1784.790591 -1639.933276
70854    gdb_70855            CC12OC3(C)C4C1C2C34       3.35147    1.710620    1.379890   0.9554   77.54 -0.2268  0.0863  0.3131   992.7058  0.159092 -385.848377 -385.840868 -385.839924 -385.879703  30.890 -1886.851792 -1899.027349 -1909.696257 -1757.254241
70855    gdb_70856            OC12CC3(O)C4C1C2C34       3.60652    1.586440    1.329860   2.3975   69.85 -0.2127  0.0673  0.2800   955.0819  0.135978 -421.764488 -421.757386 -421.756442 -421.795281  30.046 -1697.877457 -1708.530677 -1718.013593 -1581.060381
70856    gdb_70857             CC12CC3(C)C=CC1C23       2.74091    1.699270    1.305780   0.4776   87.23 -0.2142  0.0215  0.2357  1068.4912  0.182854 -349.940084 -349.932048 -349.931104 -349.971789  33.230 -2080.731993 -2094.354586 -2106.209486 -1938.257329
70857    gdb_70858             CC12CC3(C)C=CC1N23       2.75164    1.780220    1.350980   1.5849   83.18 -0.2079  0.0073  0.2151  1029.9613  0.171171 -365.989066 -365.981095 -365.980151 -366.020795  32.445 -1962.864467 -1975.638668 -1986.900572 -1826.782238
70858    gdb_70859             CC12CC3(C)N=CN1C23       3.00831    1.700830    1.358900   2.0701   78.95 -0.2394 -0.0023  0.2371  1011.4887  0.159545 -382.045019 -382.037221 -382.036276 -382.076638  31.377 -1849.371307 -1861.364886 -1872.033167 -1719.597426
70859    gdb_70860           CC12CC3(O)C(C=C1)C23       2.76388    1.728270    1.320380   1.0060   79.45 -0.2109  0.0176  0.2285  1014.7915  0.159219 -385.862570 -385.854822 -385.853878 -385.893998  32.123 -1895.758027 -1907.783610 -1918.452518 -1766.224482
70860    gdb_70861             CC12CC3(O)C=CC1C23       2.79027    1.718650    1.322710   1.1994   79.75 -0.2213  0.0164  0.2378  1018.0686  0.159013 -385.864285 -385.856406 -385.855462 -385.895940  32.212 -1896.834205 -1908.777584 -1919.446492 -1767.443104
70861    gdb_70862             CC12OC3(C)C=CC1C23       2.70309    1.856540    1.375840   1.3360   80.31 -0.2182  0.0079  0.2261  1003.5138  0.158334 -385.864019 -385.856138 -385.855194 -385.895642  32.126 -1896.667288 -1908.609412 -1919.278320 -1767.256107
70862    gdb_70863             OC12CC3(O)C=CC1C23       2.81198    1.749370    1.338100   2.3722   72.05 -0.2177  0.0131  0.2307   964.5811  0.135311 -421.786517 -421.778933 -421.777988 -421.817877  31.117 -1711.700852 -1722.051613 -1731.533902 -1595.239575
70863    gdb_70864            CC12CC3(C)CC1(C)C23       2.64766    1.542850    1.166550   0.2685   90.66 -0.2318  0.0946  0.3264  1181.5265  0.204508 -351.127694 -351.118436 -351.117492 -351.160652  36.760 -2198.116336 -2212.749219 -2225.790111 -2043.056980
70864    gdb_70865            CC12CC3(C)CC1(C)N23       2.63720    1.619050    1.211260   1.5261   86.75 -0.2314  0.0935  0.3249  1139.0876  0.192875 -367.184925 -367.175716 -367.174772 -367.217977  35.983 -2085.425133 -2099.199583 -2111.647479 -1936.802136
70865    gdb_70866            CC12CC3(C)CC1(O)C23       2.76712    1.546860    1.186380   1.4130   83.09 -0.2251  0.0779  0.3030  1126.1098  0.181141 -387.051148 -387.042296 -387.041351 -387.083649  35.469 -2013.749800 -2026.859718 -2038.713990 -1871.518610
70866    gdb_70867            CC12CC3(C)OC1(C)C23       2.66981    1.622040    1.203160   1.5760   83.22 -0.2177  0.0896  0.3074  1126.3622  0.180256 -387.049791 -387.040746 -387.039802 -387.082610  35.482 -2012.898270 -2025.887079 -2037.741979 -1870.866628
70867    gdb_70868            CC12CC3(O)C1C3(O)C2       2.91184    1.551740    1.208500   2.4062   75.27 -0.2190  0.0626  0.2816  1069.5443  0.157782 -422.974197 -422.965765 -422.964821 -423.006242  34.101 -1829.129122 -1840.724860 -1851.393768 -1699.726726
70868    gdb_70869            CC12CC3(O)CC1(C)C23       2.66493    1.565940    1.180450   1.1438   83.00 -0.2303  0.0802  0.3105  1125.9693  0.180782 -387.052320 -387.043241 -387.042297 -387.085203  35.705 -2014.485240 -2027.452714 -2039.307614 -1872.493759
70869    gdb_70870            CC12CC3(O)CC1(O)C23       2.78693    1.569410    1.200350   0.9328   75.55 -0.2285  0.0733  0.3018  1071.0233  0.157448 -422.975354 -422.966723 -422.965779 -423.007699  34.379 -1829.855150 -1841.326014 -1851.994922 -1700.641006
70870    gdb_70871            CC12OC3(C)CC1(O)C23       2.74106    1.635000    1.220780   0.5212   75.57 -0.2123  0.0702  0.2825  1073.0166  0.156733 -422.971680 -422.962974 -422.962030 -423.004154  34.256 -1827.549681 -1838.973483 -1849.642391 -1698.416487
70871    gdb_70872            OC12CC3(O)CC1(O)C23       2.93213    1.574090    1.221880   2.0769   67.74 -0.2233  0.0565  0.2798  1015.3150  0.134010 -458.897334 -458.889113 -458.888168 -458.929227  33.048 -1644.563665 -1654.514075 -1663.996363 -1528.180825
70872    gdb_70873              CC12C3CC1(C)CC23O       2.41241    1.575300    1.379900   0.9116   82.94 -0.2288  0.0801  0.3089  1082.3126  0.181382 -387.050959 -387.042015 -387.041071 -387.083674  35.323 -2013.631200 -2026.683388 -2038.538288 -1871.534297
70873    gdb_70874              CC12C3CC1(O)CC23O       2.43759    1.606330    1.400550   2.0188   75.72 -0.2308  0.0723  0.3031  1030.2589  0.157621 -422.975701 -422.966920 -422.965975 -423.008371  34.269 -1830.072895 -1841.449633 -1852.117914 -1701.062692
70874    gdb_70875              CC12C3OC1(C)CC23O       2.49865    1.608910    1.370030   0.6450   75.26 -0.2131  0.0737  0.2868  1044.9306  0.157016 -422.967698 -422.958912 -422.957968 -423.000393  34.085 -1825.050941 -1836.424541 -1847.093449 -1696.056426
70875    gdb_70876              CC12CC3(C)CC1C23C       2.38733    1.550440    1.358550   0.4444   90.46 -0.2262  0.0862  0.3124  1135.9321  0.204829 -351.128867 -351.119571 -351.118627 -351.161921  36.574 -2198.852404 -2213.461441 -2226.502333 -2043.853289
70876    gdb_70877              CC12CC3(C)CC1C23O       2.45624    1.553830    1.379000   1.1414   83.09 -0.2269  0.0683  0.2952  1090.0910  0.181318 -387.048492 -387.039512 -387.038567 -387.081265  35.363 -2012.083136 -2025.112733 -2036.967005 -1870.022628
70877    gdb_70878              CC12CC3(C)CN1C23C       2.44646    1.580430    1.362660   1.7237   86.67 -0.2228  0.0822  0.3050  1111.8848  0.192964 -367.172153 -367.162930 -367.161986 -367.205192  35.891 -2077.410588 -2091.176253 -2103.624149 -1928.779433
70878    gdb_70879              CC12CC3(C)OC1C23C       2.47261    1.583960    1.348020   1.8642   82.87 -0.2179  0.0847  0.3026  1098.9480  0.180453 -387.046530 -387.037373 -387.036429 -387.079599  35.357 -2010.851963 -2023.770491 -2035.625391 -1868.977198
70879    gdb_70880              CC12CC3(C)OC1C23O       2.55050    1.583400    1.365790   0.9192   75.62 -0.2203  0.0650  0.2853  1053.7097  0.157059 -422.966523 -422.957746 -422.956802 -422.999229  34.033 -1824.313618 -1835.692866 -1846.361774 -1695.326005
70880    gdb_70881            CC12CC3(O)C(N1)C23O       2.52077    1.597210    1.394240   1.7801   71.82 -0.2061  0.0650  0.2711  1017.1587  0.146433 -439.007630 -438.999140 -438.998196 -439.039951  33.411 -1701.504459 -1712.174622 -1722.250534 -1578.652629
70881    gdb_70882            CC12CC3(O)C(O1)C23O       2.56068    1.613080    1.386540   0.7204   68.03 -0.2150  0.0600  0.2749  1000.9472  0.133506 -458.885166 -458.876759 -458.875815 -458.917459  32.819 -1636.928135 -1646.761829 -1656.244745 -1520.796299
70882    gdb_70883              CC12CC3(O)CC1C23C       2.41323    1.580750    1.379210   0.8517   83.13 -0.2250  0.0786  0.3036  1083.1142  0.181081 -387.054179 -387.045025 -387.044081 -387.087233  35.526 -2015.651779 -2028.572190 -2040.427090 -1873.767602
70883    gdb_70884              CC12CC3(O)CC1C23O       2.48698    1.581350    1.397820   1.5710   75.71 -0.2255  0.0673  0.2928  1038.1474  0.157578 -422.972528 -422.963728 -422.962783 -423.005219  34.287 -1828.081809 -1839.446625 -1850.114905 -1699.084784
70884    gdb_70885              CC12CC3(O)CN1C23C       2.46449    1.610900    1.384000   1.8562   79.45 -0.2198  0.0706  0.2904  1059.4369  0.169143 -403.096859 -403.087739 -403.086794 -403.129997  34.867 -1893.829692 -1905.882257 -1917.143534 -1758.375599
70885    gdb_70886            CC12CC3C(O)(C1)C23O       2.46772    1.582430    1.398580   2.1639   75.59 -0.2243  0.0644  0.2887  1037.8448  0.157770 -422.967930 -422.959302 -422.958358 -423.000320  34.160 -1825.196523 -1836.669270 -1847.338178 -1696.010617
70886    gdb_70887              CC12OC3(C)CC1C23C       2.30656    1.641710    1.425000   1.6800   83.05 -0.2182  0.0893  0.3075  1084.2712  0.180410 -387.050925 -387.041767 -387.040823 -387.083994  35.395 -2013.609865 -2026.527765 -2038.382665 -1871.735100
70887    gdb_70888              CC12OC3(C)CC1C23O       2.36590    1.644540    1.442010   2.2755   75.92 -0.2248  0.0656  0.2904  1039.6075  0.156947 -422.970476 -422.961680 -422.960736 -423.003199  34.119 -1826.794161 -1838.161486 -1848.830394 -1697.817216
70888    gdb_70889              OC12CC3(O)CC1C23O       2.50570    1.595700    1.403680   1.0841   68.12 -0.2224  0.0580  0.2804   990.9728  0.134357 -458.893198 -458.884927 -458.883983 -458.925244  32.873 -1641.968287 -1651.887322 -1661.370238 -1525.681457
70889    gdb_70890              CC12CC3(C)CC1C2C3       3.15007    1.445900    1.360750   0.0469   88.38 -0.2493  0.0838  0.3332  1101.7354  0.207976 -351.186520 -351.178488 -351.177544 -351.218160  33.755 -2235.030181 -2250.432389 -2263.473281 -2079.143767
70890    gdb_70891              CC12CC3(C)CC1C2O3       3.31095    1.479700    1.394420   1.3558   81.05 -0.2243  0.0870  0.3113  1053.2147  0.183637 -387.107600 -387.099734 -387.098789 -387.139199  32.498 -2049.173938 -2062.902580 -2074.756852 -1906.376735
70891    gdb_70892              CC12CC3(C)CC1N2C3       3.24530    1.470670    1.378630   1.6426   84.62 -0.2286  0.0797  0.3082  1073.8994  0.196115 -367.228709 -367.220732 -367.219787 -367.260382  33.009 -2112.899987 -2127.447528 -2139.894796 -1963.411655
70892    gdb_70893              CC12CC3(C)OC1C2O3       3.52174    1.503980    1.431030   1.6518   73.48 -0.2327  0.0880  0.3207  1005.8241  0.159490 -423.031449 -423.023794 -423.022850 -423.062996  31.022 -1865.055267 -1877.138580 -1887.807488 -1735.340371
70893    gdb_70894            CC12CC3(O)C(O1)C3O2       3.57547    1.519160    1.448700   1.8049   65.84 -0.2279  0.0659  0.2938   952.3990  0.135842 -458.948965 -458.941687 -458.940742 -458.980109  29.840 -1676.962582 -1687.504733 -1696.987021 -1560.109738
70894    gdb_70895              CC12CC3(O)CC1C2C3       3.18278    1.467790    1.378010   1.3166   80.92 -0.2507  0.0736  0.3242  1048.3687  0.184465 -387.110260 -387.102513 -387.101569 -387.141655  32.588 -2050.843112 -2064.646427 -2076.501327 -1907.917897
70895    gdb_70896              CC12CC3(O)CC1N2C3       3.27547    1.493070    1.396470   1.2020   77.20 -0.2259  0.0659  0.2918  1020.7556  0.172539 -403.150800 -403.143121 -403.142177 -403.182192  31.862 -1927.678155 -1940.634961 -1951.896865 -1791.128432
70896    gdb_70897            CC12CC3C(C1)C3(O)C2       3.20018    1.458900    1.377010   1.3569   80.68 -0.2369  0.0800  0.3170  1047.9644  0.184313 -387.107058 -387.099353 -387.098409 -387.138371  32.632 -2048.833828 -2062.663499 -2074.518399 -1905.857157
70897    gdb_70898            CC12CC3C(O1)C3(O)C2       3.36080    1.494820    1.411490   2.4373   73.39 -0.2257  0.0764  0.3021   999.5682  0.160078 -423.026880 -423.019381 -423.018437 -423.058097  31.298 -1862.188178 -1874.369383 -1885.038291 -1732.266205
70898    gdb_70899              CC12OC3(C)CC1C2C3       3.05239    1.577570    1.447220   1.1512   81.16 -0.2249  0.0879  0.3128  1033.2197  0.183706 -387.111487 -387.103654 -387.102710 -387.143039  32.476 -2051.613065 -2065.362415 -2077.217315 -1908.786369
70899    gdb_70900              CC12OC3(C)CC1C2O3       3.21018    1.615050    1.481050   1.4359   73.65 -0.2322  0.0907  0.3229   986.1547  0.159464 -423.035847 -423.028204 -423.027260 -423.067378  31.048 -1867.815051 -1879.905895 -1890.574803 -1738.090116
70900    gdb_70901              OC12CC3(O)CC1C2C3       3.23466    1.481230    1.394900   1.6415   73.35 -0.2413  0.0708  0.3121   994.9156  0.160804 -423.030864 -423.023450 -423.022506 -423.061925  31.447 -1864.688174 -1876.922717 -1887.591625 -1734.668309
70901    gdb_70902              CC12CC3(C)CCC1C23       2.54113    1.669860    1.259660   0.1764   89.09 -0.2420  0.0894  0.3313  1124.6635  0.207003 -351.156009 -351.147622 -351.146678 -351.188091  34.510 -2215.884254 -2231.063696 -2244.104588 -2060.275199
70902    gdb_70903              CC12CC3(C)CCN1C23       2.65508    1.677440    1.287050   1.3534   85.50 -0.2298  0.0861  0.3159  1093.7926  0.195131 -367.196523 -367.188240 -367.187296 -367.228568  33.704 -2092.702982 -2107.058505 -2119.506401 -1943.448084
70903    gdb_70904              CC12CC3(C)COC1C23       2.65472    1.686930    1.284920   1.6431   81.85 -0.2212  0.0901  0.3113  1077.0010  0.182902 -387.073341 -387.065177 -387.064232 -387.105310  33.005 -2027.676107 -2041.217751 -2053.072024 -1885.111082
70904    gdb_70905              CC12CC3(C)OCC1C23       2.75351    1.656420    1.288490   1.5909   82.01 -0.2329  0.0929  0.3258  1075.3072  0.182845 -387.079397 -387.071247 -387.070303 -387.111327  33.071 -2031.476301 -2045.026731 -2056.881631 -1888.886804
70905    gdb_70906            CC12CC3(O)C(CC1)C23       2.56241    1.695790    1.272400   1.2074   81.39 -0.2415  0.0822  0.3237  1070.8917  0.183378 -387.078945 -387.070843 -387.069898 -387.110767  33.393 -2031.192667 -2044.773217 -2056.627490 -1888.535399
70906    gdb_70907            CC12CC3(O)C(CO1)C23       2.77575    1.683070    1.302380   1.2515   74.45 -0.2371  0.0783  0.3154  1021.0991  0.159165 -423.001737 -422.993875 -422.992931 -423.033403  31.952 -1846.410720 -1858.364138 -1869.033046 -1716.770498
70907    gdb_70908            CC12CC3(O)C(OC1)C23       2.67294    1.715230    1.298770   0.7592   74.08 -0.2201  0.0800  0.3001  1022.9895  0.159277 -422.995952 -422.988089 -422.987145 -423.027634  31.865 -1842.780580 -1854.733371 -1865.402279 -1713.150398
70908    gdb_70909              CC12CC3(O)CCC1C23       2.59494    1.682460    1.274140   1.1576   81.71 -0.2392  0.0773  0.3165  1074.9959  0.183305 -387.081075 -387.072910 -387.071966 -387.112994  33.443 -2032.529261 -2046.070278 -2057.925178 -1889.932861
70909    gdb_70910              CC12CC3(O)CCN1C23       2.70761    1.692300    1.302600   2.0119   78.13 -0.2317  0.0713  0.3030  1043.8349  0.171428 -403.120515 -403.112467 -403.111523 -403.152378  32.623 -1908.674045 -1921.399300 -1932.661204 -1772.419878
70910    gdb_70911              CC12CC3(O)COC1C23       2.73529    1.690820    1.293700   2.4062   74.51 -0.2266  0.0680  0.2946  1028.6594  0.159206 -422.997387 -422.989490 -422.988545 -423.029126  31.896 -1843.681055 -1855.612511 -1866.280792 -1714.086642
70911    gdb_70912              CC12OC3(C)CCC1C23       2.52512    1.819640    1.327380   1.4619   81.75 -0.2171  0.0898  0.3069  1057.8353  0.182566 -387.081550 -387.073298 -387.072354 -387.113615  33.318 -2032.827328 -2046.313752 -2058.168652 -1890.322544
70912    gdb_70913              CC12OC3(C)COC1C23       2.61687    1.840290    1.349290   2.1271   74.69 -0.2109  0.0838  0.2948  1013.3289  0.158397 -422.994082 -422.986089 -422.985145 -423.025978  31.765 -1841.607138 -1853.478353 -1864.147261 -1712.111243
70913    gdb_70914              OC12CC3(O)CCC1C23       2.61767    1.708720    1.287440   2.4783   74.07 -0.2447  0.0728  0.3175  1021.3532  0.159667 -423.003535 -422.995681 -422.994737 -423.035148  32.303 -1847.538981 -1859.497420 -1870.166328 -1717.865501
70914    gdb_70915              OC12CC3(O)COC1C23       2.75647    1.718700    1.307780   1.3599   66.82 -0.2268  0.0664  0.2932   974.7714  0.135617 -458.919665 -458.912096 -458.911152 -458.951075  30.727 -1658.576568 -1668.936114 -1678.419030 -1541.890642
70915    gdb_70916             CC12CC3(C1)C=CCC23       3.43384    1.481540    1.264250   0.2611   88.45 -0.2317  0.0168  0.2485  1078.5157  0.184315 -349.896500 -349.889068 -349.888124 -349.927708  31.492 -2053.382640 -2067.384249 -2079.239149 -1910.596105
70916    gdb_70917             CC12CC3(C1)N=COC23       3.63776    1.558940    1.341880   1.9113   75.84 -0.2518  0.0063  0.2581   988.1826  0.149137 -401.880507 -401.873522 -401.872578 -401.911439  28.762 -1758.409485 -1770.024676 -1780.100588 -1634.942069
70917    gdb_70918             CC12CC3(O1)C=CCC23       3.49953    1.565330    1.325520   1.6234   80.99 -0.2257  0.0008  0.2264  1017.2037  0.159488 -385.820172 -385.812785 -385.811841 -385.851385  30.637 -1869.152901 -1881.405014 -1892.073922 -1739.484441
70918    gdb_70919             OC12CC3(C1)C=CCC23       3.46424    1.512720    1.285400   1.2177   80.81 -0.2316  0.0136  0.2452  1020.5002  0.160831 -385.823813 -385.816683 -385.815738 -385.854745  30.288 -1871.437661 -1883.851044 -1894.519324 -1741.592871
70919    gdb_70920             OC12CC3(C1)N=COC23       3.67135    1.593940    1.366310   1.7036   68.35 -0.2515  0.0019  0.2533   931.0449  0.125532 -437.805502 -437.798799 -437.797855 -437.836179  27.583 -1575.009939 -1585.024356 -1593.914276 -1464.497447
70920    gdb_70921             CC12CC3(C1)CC=CC23       3.42655    1.492250    1.274300   0.0862   88.63 -0.2364  0.0187  0.2551  1075.0719  0.184199 -349.899809 -349.892378 -349.891434 -349.931015  31.424 -2055.459068 -2069.461304 -2081.316204 -1912.671277
70921    gdb_70922             CC12CC3(C1)OC=NC23       3.64190    1.546700    1.336370   1.7117   75.75 -0.2519  0.0074  0.2593   991.4850  0.149145 -401.878674 -401.871695 -401.870750 -401.909597  28.760 -1757.259261 -1768.878218 -1778.953502 -1633.786197
70922    gdb_70923             CC12CC3(CC=CC13)O2       3.65418    1.492550    1.295310   1.8341   81.12 -0.2273  0.0067  0.2340  1033.5638  0.159269 -385.808213 -385.800814 -385.799870 -385.839428  30.691 -1861.648521 -1873.893104 -1884.562012 -1731.981316
70923    gdb_70924             OC12CC3(C1)CC=CC23       3.45732    1.523540    1.295640   1.3603   80.71 -0.2414  0.0166  0.2580  1016.8516  0.160753 -385.826918 -385.819789 -385.818845 -385.857852  30.200 -1873.386076 -1885.800087 -1896.468995 -1743.542542
70924    gdb_70925             OC12CC3(C1)OC=NC23       3.67318    1.580940    1.360170   2.5375   68.17 -0.2547  0.0033  0.2580   934.2335  0.125475 -437.802093 -437.795380 -437.794436 -437.832788  27.611 -1572.870761 -1582.878902 -1591.768822 -1462.369564
70925    gdb_70926              CC12CC3(C1)CCCC23       3.20202    1.433760    1.219390   0.1484   90.05 -0.2584  0.0876  0.3459  1141.7710  0.208112 -351.111140 -351.103116 -351.102172 -351.143344  33.124 -2187.728552 -2203.135781 -2216.176673 -2032.196054
70926    gdb_70927              CC12CC3(C1)CCOC23       3.30820    1.493470    1.267850   1.3405   83.09 -0.2437  0.0930  0.3367  1079.9478  0.184026 -387.031240 -387.023455 -387.022510 -387.063194  31.563 -2001.257350 -2015.036821 -2026.891093 -1858.682913
70927    gdb_70928              CC12CC3(C1)COCC23       3.36074    1.441810    1.237730   1.8140   83.01 -0.2399  0.0921  0.3320  1090.4344  0.184288 -387.026341 -387.018601 -387.017657 -387.058248  31.431 -1998.183184 -2011.990892 -2023.845792 -1855.579254
70928    gdb_70929              CC12CC3(C1)OCCC23       3.38990    1.442890    1.241500   1.6121   82.79 -0.2377  0.0883  0.3260  1093.4671  0.184047 -387.028918 -387.021172 -387.020228 -387.060906  31.645 -1999.800274 -2013.604217 -2025.459117 -1857.247172
70929    gdb_70930              CC12CC3(C1)OCOC23       3.49126    1.505180    1.294000   1.1458   75.47 -0.2449  0.0790  0.3239  1031.2852  0.159822 -422.948129 -422.940547 -422.939603 -422.980099  30.159 -1812.771217 -1824.900338 -1835.569247 -1683.321758
70930    gdb_70931              CC12CC3(CCCC13)O2       3.40493    1.426870    1.232980   1.9684   82.65 -0.2263  0.0792  0.3055  1103.6623  0.183208 -387.021990 -387.013993 -387.013049 -387.054259  32.383 -1995.452892 -2009.099330 -2020.954230 -1853.076120
70931    gdb_70932              CC12CC3(CCOC13)O2       3.51659    1.483640    1.283570   1.1588   75.82 -0.2348  0.0624  0.2972  1041.5987  0.159034 -422.937933 -422.930188 -422.929244 -422.969863  30.842 -1806.373135 -1818.399973 -1829.068881 -1676.898576
70932    gdb_70933              CC12CC3(COCC13)O2       3.57897    1.436440    1.254330   1.7221   75.74 -0.2398  0.0712  0.3110  1051.1982  0.159247 -422.933886 -422.926166 -422.925222 -422.965816  30.743 -1803.833606 -1815.876132 -1826.545040 -1674.359047
70933    gdb_70934              OC12CC3(C1)CCCC23       3.23089    1.462480    1.239500   1.2585   82.27 -0.2517  0.0808  0.3324  1082.4208  0.184748 -387.038261 -387.030586 -387.029642 -387.070047  31.861 -2005.663091 -2019.511587 -2031.366487 -1862.983232
70934    gdb_70935              OC12CC3(C1)CCOC23       3.34640    1.521400    1.288020   2.5918   75.28 -0.2475  0.0779  0.3254  1022.4616  0.160553 -422.957236 -422.949761 -422.948816 -422.988906  30.323 -1818.485941 -1830.682206 -1841.350487 -1688.848230
70935    gdb_70936              OC12CC3(C1)COCC23       3.38926    1.472560    1.259440   2.1813   75.31 -0.2434  0.0748  0.3182  1031.0201  0.160868 -422.953157 -422.945744 -422.944800 -422.984722  30.183 -1815.926332 -1828.161503 -1838.830411 -1686.222732
70936    gdb_70937              OC12CC3(C1)OCCC23       3.41636    1.472280    1.261080   0.8943   75.04 -0.2357  0.0717  0.3074  1034.6953  0.160507 -422.953075 -422.945604 -422.944660 -422.984897  30.460 -1815.874877 -1828.073652 -1838.742560 -1686.332546
70937    gdb_70938              OC12CC3(C1)OCOC23       3.52661    1.535010    1.314760   1.5744   67.81 -0.2459  0.0634  0.3093   973.9854  0.136193 -458.871561 -458.864246 -458.863301 -458.903347  28.991 -1628.390875 -1638.909808 -1648.392097 -1511.940892
70938    gdb_70939             CC12CC3(C=O)C1CC23       3.52573    1.314980    1.094070   3.1876   81.86 -0.2416 -0.0243  0.2173  1139.4644  0.158305 -385.832439 -385.824315 -385.823371 -385.865002  31.394 -1876.850554 -1888.640193 -1899.309101 -1748.029231
70939    gdb_70940             CC12CC3(C=O)C1CN23       3.68796    1.339200    1.125560   3.2621   78.03 -0.2419 -0.0375  0.2044  1102.6458  0.146276 -401.863252 -401.855157 -401.854213 -401.895878  30.855 -1747.581817 -1758.500474 -1768.576386 -1625.177401
70940    gdb_70941             CC12CC3(C=O)C1OC23       3.64647    1.308770    1.086850   2.6113   74.04 -0.2351 -0.0334  0.2016  1111.7431  0.133862 -421.744593 -421.736599 -421.735654 -421.777186  30.227 -1685.393165 -1695.486647 -1704.968936 -1569.705606
70941    gdb_70942             CC12NC3(C=O)C1NC23       3.76711    1.368490    1.151790   1.9741   74.15 -0.2324 -0.0440  0.1884  1068.2587  0.135232 -417.901522 -417.893552 -417.892608 -417.934072  30.114 -1622.992415 -1633.100330 -1642.583246 -1506.917683
70942    gdb_70943             CC12NC3(C=O)C1OC23       3.52546    1.359250    1.108690   2.7642   70.59 -0.2407 -0.0401  0.2006  1081.2794  0.122135 -437.777066 -437.769184 -437.768240 -437.809571  29.622 -1557.166094 -1566.440677 -1575.330597 -1447.800687
70943    gdb_70944             CC12OC3(C=O)C1CC23       3.37248    1.407280    1.136660   4.4126   74.44 -0.2433 -0.0347  0.2086  1083.2106  0.133656 -421.746419 -421.738457 -421.737513 -421.778873  30.305 -1686.538997 -1696.652559 -1706.135475 -1570.764214
70944    gdb_70945             CC12OC3(C=O)C1NC23       3.42766    1.398310    1.128250   3.1037   70.84 -0.2406 -0.0430  0.1976  1070.1779  0.122048 -437.777379 -437.769505 -437.768561 -437.809837  29.651 -1557.362504 -1566.642107 -1575.532027 -1447.967605
70945    gdb_70946             CC12OC3(C=O)C1OC23       3.43098    1.401900    1.124960   3.0185   67.03 -0.2464 -0.0455  0.2009  1057.8632  0.108921 -457.653598 -457.645769 -457.644825 -457.686070  29.172 -1491.959751 -1500.379039 -1508.675963 -1389.311201
70946    gdb_70947             OC12CC3(C=O)C1CC23       3.57974    1.333550    1.108170   2.5448   74.43 -0.2480 -0.0269  0.2212  1081.6891  0.134914 -421.759120 -421.751319 -421.750375 -421.791385  30.114 -1694.508988 -1704.723580 -1714.206496 -1578.615606
70947    gdb_70948             OC12CC3(C=O)C1NC23       3.81321    1.369300    1.157220   1.5086   70.29 -0.2369 -0.0386  0.1983  1032.8064  0.123532 -437.793716 -437.786083 -437.785139 -437.825882  29.292 -1567.614118 -1577.044951 -1585.934871 -1458.035987
70948    gdb_70949             OC12CC3(C=O)C1OC23       3.64900    1.333480    1.100000   2.4605   66.70 -0.2395 -0.0358  0.2037  1054.5935  0.110290 -457.668205 -457.660499 -457.659555 -457.700541  29.008 -1501.125775 -1509.622247 -1517.919171 -1398.391884
70949    gdb_70950           CC12CC3(C1)NC(=O)C23       3.37133    1.380660    1.179700   3.5133   78.12 -0.2462  0.0028  0.2490  1082.5513  0.147728 -401.856925 -401.849392 -401.848448 -401.888549  30.481 -1743.611568 -1754.882884 -1764.958796 -1620.578388
70950    gdb_70951           CC12CC3(C1)OC(=N)C23       3.44123    1.388600    1.193110   2.8774   79.17 -0.2610  0.0090  0.2700  1080.2151  0.147176 -401.828353 -401.820793 -401.819849 -401.859982  30.602 -1725.682380 -1736.936754 -1747.012666 -1602.652338
70951    gdb_70952           CC12CC3(C1)OC(=O)C23       3.49937    1.367990    1.184090   4.5062   73.78 -0.2646 -0.0092  0.2553  1066.4589  0.135097 -421.731690 -421.724262 -421.723318 -421.763283  29.641 -1677.296416 -1687.745069 -1697.227985 -1560.981348
70952    gdb_70953           CC12CC3(CC(=O)C13)C2       3.12616    1.424180    1.179760   2.7758   82.00 -0.2395 -0.0217  0.2177  1098.1328  0.158385 -385.800441 -385.792637 -385.791692 -385.832386  31.429 -1856.771521 -1868.761963 -1879.430243 -1727.562397
70953    gdb_70954           CC12CC3(CC(=O)C13)O2       1.91733    1.707700    0.953680   4.2405   78.47 -0.2447 -0.0575  0.1872  1207.1167  0.135003 -421.892279 -421.883863 -421.882919 -421.925686  31.218 -1778.067459 -1787.896133 -1797.379049 -1662.890692
70954    gdb_70955           OC12CC3(C1)NC(=O)C23       3.40468    1.409780    1.201020   4.3340   70.35 -0.2468 -0.0009  0.2459  1023.4732  0.124146 -437.782226 -437.774930 -437.773985 -437.813693  29.297 -1560.404040 -1570.046343 -1578.935636 -1450.387280
70955    gdb_70956           OC12CC3(C1)OC(=N)C23       3.47418    1.416240    1.213580   3.2825   71.61 -0.2629  0.0054  0.2684  1021.9105  0.123397 -437.752611 -437.745206 -437.744262 -437.784259  29.494 -1541.820361 -1551.394266 -1560.284186 -1431.917180
70956    gdb_70957           OC12CC3(C1)OC(=O)C23       3.53099    1.396050    1.205010   4.5207   66.24 -0.2702 -0.0133  0.2569  1007.6100  0.111322 -457.655691 -457.648394 -457.647449 -457.687403  28.512 -1493.273127 -1502.026250 -1510.322547 -1390.147671
70957    gdb_70958           OC12CC3(CC(=O)C13)C2       3.16697    1.451420    1.200050   3.5684   74.19 -0.2408 -0.0252  0.2156  1039.9870  0.134822 -421.727403 -421.719858 -421.718914 -421.759143  30.228 -1674.606285 -1684.981519 -1694.464435 -1558.383461
70958    gdb_70959             CC12CC3(CC1C23)C#C       3.91825    1.229460    1.103220   0.9106   87.37 -0.2414  0.0408  0.2822  1159.8030  0.158510 -348.679778 -348.671654 -348.670710 -348.711873  32.786 -1917.730255 -1929.520522 -1940.189430 -1788.871282
70959    gdb_70960             CC12CC3(CC1C23)C#N       3.91492    1.236310    1.108490   4.5044   81.36 -0.2656  0.0200  0.2856  1131.2654  0.148397 -364.787418 -364.779671 -364.778727 -364.819332  30.600 -1836.671152 -1847.808810 -1857.884722 -1714.075974
70960    gdb_70961             CC12CC3(CC1N23)C#C       3.88799    1.278450    1.140660   1.7974   83.66 -0.2434  0.0204  0.2638  1119.6791  0.146954 -364.730748 -364.722724 -364.721780 -364.762818  31.872 -1801.110217 -1812.074055 -1822.149967 -1678.612930
70961    gdb_70962             CC12CC3(CC1N23)C#N       3.88909    1.285680    1.145960   4.9441   77.63 -0.2643 -0.0012  0.2631  1092.0565  0.136732 -380.835915 -380.828258 -380.827314 -380.867801  29.758 -1718.499285 -1728.804238 -1738.287154 -1602.263910
70962    gdb_70963             CC12CC3(CN1C23)C#C       4.15472    1.223660    1.107740   1.2241   83.67 -0.2337  0.0307  0.2644  1139.0476  0.146768 -364.719850 -364.711827 -364.710883 -364.751930  31.916 -1794.271624 -1805.236089 -1815.312001 -1671.780612
70963    gdb_70964             CC12CC3(CN1C23)C#N       4.14670    1.230360    1.112670   3.3531   77.82 -0.2573  0.0089  0.2663  1110.7612  0.136570 -380.826218 -380.818561 -380.817617 -380.858120  29.785 -1712.414330 -1722.719283 -1732.202199 -1596.188996
70964    gdb_70965             CC12CC3(NC1C23)C#N       4.15643    1.234110    1.120100   4.4170   77.75 -0.2362  0.0057  0.2419  1107.5427  0.136763 -380.815403 -380.807759 -380.806815 -380.847252  29.987 -1705.627820 -1715.940931 -1725.423847 -1589.369228
70965    gdb_70966             CC12CC3(OC1C23)C#C       4.30081    1.229900    1.121770   2.0181   79.74 -0.2324  0.0166  0.2490  1117.6667  0.134020 -384.590334 -384.582414 -384.581470 -384.622331  31.410 -1725.270107 -1735.410652 -1744.893569 -1609.464576
70966    gdb_70967             CC12CC3(OC1C23)C#N       4.30252    1.235570    1.126580   4.9723   73.83 -0.2539 -0.0062  0.2477  1090.3033  0.123677 -400.694171 -400.686594 -400.685650 -400.726005  29.380 -1641.824588 -1651.291189 -1660.181109 -1532.294147
70967    gdb_70968             CC12NC3(CC1C23)C#N       3.84659    1.291150    1.138670   4.4317   77.84 -0.2358  0.0078  0.2436  1093.3750  0.136783 -380.817768 -380.810140 -380.809196 -380.849609  29.971 -1707.111879 -1717.435030 -1726.917946 -1590.848267
70968    gdb_70969             CC12OC3(CC1C23)C#C       3.81807    1.323510    1.155010   1.7785   79.85 -0.2332  0.0191  0.2523  1093.1837  0.134016 -384.594767 -384.586858 -384.585914 -384.626760  31.431 -1728.051854 -1738.199302 -1747.682218 -1612.243813
70969    gdb_70970             CC12OC3(CC1C23)C#N       3.81483    1.331020    1.160360   4.8599   73.98 -0.2544 -0.0035  0.2510  1066.1335  0.123689 -400.698780 -400.691218 -400.690274 -400.730607  29.382 -1644.716777 -1654.192790 -1663.082710 -1535.181943
70970    gdb_70971             OC12CC3(CC1C23)C#C       3.97578    1.242300    1.114800   1.4169   79.47 -0.2473  0.0389  0.2862  1102.7142  0.134907 -384.600636 -384.592851 -384.591907 -384.632392  31.608 -1731.734705 -1741.959964 -1751.442880 -1615.777944
70971    gdb_70972             OC12CC3(CC1C23)C#N       3.97396    1.249580    1.120400   4.7018   73.63 -0.2669  0.0179  0.2848  1074.3116  0.124777 -400.707761 -400.700360 -400.699415 -400.739328  29.410 -1650.352435 -1659.929477 -1668.818770 -1540.654449
70972    gdb_70973             OC12CC3(NC1C23)C#N       4.21227    1.248510    1.132790   4.0972   69.99 -0.2379  0.0015  0.2394  1050.0390  0.113156 -416.735618 -416.728334 -416.727390 -416.767102  28.772 -1519.228782 -1527.990063 -1536.286987 -1415.856087
70973    gdb_70974             OC12CC3(OC1C23)C#C       4.34960    1.244150    1.134000   0.9685   71.78 -0.2278  0.0123  0.2401  1060.0146  0.110430 -420.510452 -420.502887 -420.501943 -420.542083  30.209 -1538.810200 -1547.395778 -1555.692702 -1435.889939
70974    gdb_70975             OC12CC3(OC1C23)C#N       4.35241    1.250330    1.139240   4.5560   66.06 -0.2489 -0.0109  0.2380  1032.7659  0.100073 -436.613722 -436.606509 -436.605565 -436.645179  28.161 -1455.008883 -1462.926164 -1470.630092 -1358.356810
70975    gdb_70976             CC12CC3(CC1C23)C=O       3.45305    1.287980    1.100010   2.9361   80.84 -0.2469 -0.0277  0.2191  1147.3113  0.158578 -385.855515 -385.847369 -385.846425 -385.888235  31.516 -1891.330951 -1903.106785 -1913.775693 -1762.608148
70976    gdb_70977             CC12CC3(CC1N23)C=O       3.54881    1.314700    1.129680   2.9429   76.71 -0.2519 -0.0386  0.2133  1112.6077  0.146961 -401.906550 -401.898467 -401.897523 -401.939325  30.691 -1774.751702 -1785.677888 -1795.753800 -1652.440785
70977    gdb_70978             CC12CC3(CN1C23)C=O       3.67058    1.272110    1.100640   1.2805   76.95 -0.2405 -0.0376  0.2029  1128.9713  0.146781 -401.894046 -401.885983 -401.885039 -401.926815  30.706 -1766.905329 -1777.844066 -1787.919978 -1644.590647
70978    gdb_70979             CC12CC3(OC1C23)C=O       3.63628    1.300560    1.130760   2.7427   73.03 -0.2403 -0.0424  0.1979  1100.9225  0.133802 -421.767643 -421.759574 -421.758630 -421.800599  30.379 -1699.857248 -1709.903667 -1719.386583 -1584.397474
70979    gdb_70980             CC12OC3(CC1C23)C=O       3.97087    1.271140    1.140700   2.8631   73.22 -0.2414 -0.0423  0.1991  1096.1162  0.133778 -421.771945 -421.763876 -421.762931 -421.804903  30.405 -1702.556791 -1712.603210 -1722.085499 -1587.098273
70980    gdb_70981             OC12CC3(CC1C23)C=O       3.49313    1.304430    1.112760   3.2518   73.15 -0.2474 -0.0309  0.2165  1089.7413  0.134970 -421.776607 -421.768803 -421.767858 -421.808982  30.329 -1705.482238 -1715.694947 -1725.177236 -1589.657882
70981    gdb_70982             OC12CC3(NC1C23)C=O       3.61584    1.288150    1.158010   2.6394   69.22 -0.2263 -0.0378  0.1885  1060.0188  0.123275 -437.806141 -437.798377 -437.797433 -437.838648  29.733 -1575.410918 -1584.759547 -1593.649467 -1466.046767
70982    gdb_70983             OC12CC3(OC1C23)C=O       3.67871    1.316810    1.142900   2.7420   65.39 -0.2352 -0.0449  0.1903  1043.5671  0.110239 -457.688009 -457.680322 -457.679378 -457.720464  29.153 -1513.552963 -1522.061358 -1530.358282 -1410.893746
70983    gdb_70984             CC12CC3(CCC13)C=C2       3.08218    1.562910    1.445000   0.2108   88.44 -0.2142  0.0134  0.2276  1032.1060  0.183182 -349.856096 -349.848591 -349.847647 -349.887215  32.204 -2028.028767 -2041.984567 -2053.839467 -1885.186383
70984    gdb_70985             CC12CC3(COC13)C=C2       3.12673    1.608740    1.470670   1.8288   80.69 -0.2227  0.0068  0.2295   984.9260  0.158950 -385.763501 -385.756142 -385.755197 -385.794598  30.814 -1833.591338 -1845.861022 -1856.529302 -1703.850087
70985    gdb_70986             CC12CC3(OCC13)C=C2       3.21248    1.575520    1.448580   2.0395   80.32 -0.2266  0.0045  0.2311   989.2364  0.159033 -385.762318 -385.755001 -385.754057 -385.793331  30.891 -1832.848995 -1845.145034 -1855.813942 -1703.055033
70986    gdb_70987             CC12NC3(COC13)C=C2       3.23371    1.622110    1.482160   1.5772   76.95 -0.2205 -0.0073  0.2132   961.3429  0.147268 -401.794720 -401.787428 -401.786484 -401.825787  30.320 -1704.577370 -1715.999917 -1726.075829 -1581.194668
70987    gdb_70988             CC12OC3(CCC13)C=C2       3.23098    1.600760    1.465130   1.8538   80.62 -0.2246 -0.0047  0.2199   988.3662  0.158419 -385.764929 -385.757491 -385.756547 -385.796045  31.347 -1834.487421 -1846.707531 -1857.376439 -1704.758093
70988    gdb_70989             CC12OC3(CNC13)C=C2       3.27629    1.610470    1.468500   1.6405   77.12 -0.2191 -0.0142  0.2049   966.1721  0.146784 -401.792799 -401.785383 -401.784439 -401.823950  30.825 -1703.371925 -1714.716661 -1724.792573 -1580.041934
70989    gdb_70990             CC12OC3(COC13)C=C2       3.30722    1.630160    1.474960   0.6112   73.47 -0.2416 -0.0160  0.2257   946.8728  0.133968 -421.668531 -421.661194 -421.660249 -421.699681  30.051 -1637.663576 -1648.169331 -1657.651620 -1521.070521
70990    gdb_70991             OC12CC3(CCC13)C=C2       3.11006    1.594270    1.472780   1.1569   80.74 -0.2183  0.0079  0.2262   976.8108  0.159503 -385.782394 -385.775137 -385.774193 -385.813299  31.094 -1845.446866 -1857.780555 -1868.449463 -1715.585133
70991    gdb_70992             OC12CC3(COC13)C=C2       3.15967    1.640710    1.501590   2.5730   73.10 -0.2272  0.0006  0.2278   930.0515  0.135146 -421.689502 -421.682304 -421.681360 -421.720555  29.759 -1650.823067 -1661.416046 -1670.898962 -1534.169144
70992    gdb_70993             OC12CC3(OCC13)C=C2       3.24273    1.606650    1.477710   2.1224   72.87 -0.2295 -0.0011  0.2284   934.0570  0.135307 -421.687409 -421.680335 -421.679391 -421.718222  29.780 -1649.509690 -1660.180481 -1669.663397 -1532.705165
70993    gdb_70994              CC12CC3(CC1)OCC23       2.98945    1.539810    1.383530   2.0493   82.74 -0.2335  0.0604  0.2938  1043.8423  0.183825 -386.989383 -386.981846 -386.980902 -387.020649  31.849 -1974.991706 -1988.926799 -2000.781699 -1831.985543
70994    gdb_70995              CC12CC3(CCC13)CC2       2.87298    1.528590    1.386090   0.1020   90.71 -0.2270  0.0819  0.3089  1085.6042  0.208121 -351.083011 -351.075324 -351.074380 -351.114337  33.069 -2170.077352 -2185.696051 -2198.736943 -2013.993901
70995    gdb_70996              CC12CC3(CCC13)CO2       3.05263    1.540250    1.423500   1.4507   83.58 -0.2271  0.0701  0.2972  1037.4708  0.183684 -387.004298 -386.996778 -386.995833 -387.035554  31.795 -1984.351003 -1998.296763 -2010.151035 -1841.338564
70996    gdb_70997              CC12CC3(CCC13)OC2       3.05400    1.558870    1.446100   1.6332   83.59 -0.2196  0.0804  0.3000  1029.4553  0.183473 -387.009152 -387.001604 -387.000660 -387.040396  31.901 -1987.396932 -2001.325121 -2013.180021 -1844.376963
70997    gdb_70998              CC12CC3(CO1)OCC23       3.18782    1.546930    1.419470   1.3886   75.83 -0.2370  0.0443  0.2813   996.7801  0.159438 -422.908693 -422.901341 -422.900397 -422.939871  30.523 -1788.024772 -1800.298221 -1810.967129 -1658.078326
70998    gdb_70999              CC12CC3(COC13)CC2       2.91787    1.572740    1.415560   1.8504   83.01 -0.2400  0.0582  0.2982  1035.7829  0.183842 -386.991841 -386.984279 -386.983335 -387.023164  31.725 -1976.534123 -1990.453528 -2002.308428 -1833.563728
70999    gdb_71000              CC12CC3(COC13)CO2       3.10632    1.581550    1.452480   2.2282   76.00 -0.2326  0.0450  0.2776   988.7825  0.159442 -422.912272 -422.904905 -422.903961 -422.943493  30.381 -1790.270627 -1802.534663 -1813.203571 -1660.351163
71000    gdb_71001              CC12CC3(COC13)OC2       3.06547    1.614820    1.471060   2.5215   76.15 -0.2293  0.0527  0.2820   982.1453  0.159184 -422.912992 -422.905602 -422.904658 -422.944221  30.443 -1790.722433 -1802.972036 -1813.640945 -1660.807990
71001    gdb_71002              CC12CCC3(CCC13)O2       2.99858    1.566900    1.403030   1.6997   83.28 -0.2286  0.0646  0.2931  1042.2032  0.183134 -386.997281 -386.989593 -386.988649 -387.028676  32.362 -1979.947772 -1993.788111 -2005.643011 -1837.022557
71002    gdb_71003              CC12CCC3(COC13)O2       3.06409    1.595870    1.417510   0.6963   76.06 -0.2436  0.0315  0.2751   998.3079  0.158738 -422.900427 -422.892850 -422.891906 -422.931832  31.063 -1782.837783 -1794.970042 -1805.638950 -1653.033781
71003    gdb_71004              OC12CC3(CC1)OCC23       3.07212    1.546650    1.396080   2.3984   75.39 -0.2317  0.0590  0.2908   993.0328  0.160214 -422.916174 -422.908917 -422.907972 -422.947205  30.653 -1792.719167 -1805.052229 -1815.720509 -1662.680477
71004    gdb_71005              OC12CC3(CCC13)CC2       2.90510    1.554760    1.410820   1.2602   83.12 -0.2319  0.0770  0.3090  1030.6861  0.184419 -387.010036 -387.002560 -387.001615 -387.041209  31.994 -1987.951650 -2001.925020 -2013.779292 -1844.887128
71005    gdb_71006              OC12CC3(CCC13)OC2       3.07565    1.589600    1.472700   0.9977   76.11 -0.2258  0.0605  0.2862   974.8059  0.159855 -422.933622 -422.926352 -422.925408 -422.964616  30.734 -1803.667944 -1815.992848 -1826.661756 -1673.606036
71006    gdb_71007              OC12CC3(COC13)CC2       2.95948    1.596460    1.441720   2.5438   75.54 -0.2453  0.0571  0.3024   981.7909  0.159941 -422.918910 -422.911409 -422.910464 -422.950434  30.732 -1794.436032 -1806.615981 -1817.284262 -1664.706703
71007    gdb_71008              OC12CC3(COC13)OC2       3.08902    1.648140    1.501800   2.5779   68.81 -0.2366  0.0483  0.2848   927.6173  0.135514 -458.837165 -458.830037 -458.829093 -458.868164  29.284 -1606.807076 -1617.443353 -1626.926269 -1489.863243
71008    gdb_71009              CC12CC3(C1)OCC3C2       3.68874    1.413160    1.274090   1.9723   82.28 -0.2394  0.0813  0.3207  1072.4430  0.184352 -387.034250 -387.026825 -387.025881 -387.065437  31.410 -2003.146152 -2017.151526 -2029.006426 -1860.090416
71009    gdb_71010              CC12CC3(C1)OCC3O2       3.79833    1.474880    1.331520   1.1430   75.34 -0.2410  0.0580  0.2990  1012.8117  0.159851 -422.948632 -422.941403 -422.940459 -422.979689  30.214 -1813.086854 -1825.437486 -1836.106394 -1683.064479
71010    gdb_71011              CC12CC3(CCC3C1)C2       3.56469    1.391870    1.255130   0.1106   90.26 -0.2559  0.0889  0.3448  1122.3415  0.208141 -351.120699 -351.113017 -351.112073 -351.152036  32.982 -2193.726911 -2209.348747 -2222.389639 -2037.650362
71011    gdb_71012              CC12CC3(CCC3C1)O2       3.54941    1.481660    1.339310   1.4183   82.81 -0.2326  0.0866  0.3192  1054.2923  0.183672 -387.052654 -387.045086 -387.044142 -387.083974  31.878 -2014.694828 -2028.610468 -2040.465368 -1871.722550
71012    gdb_71013              CC12CC3(CCC3O1)C2       3.66452    1.457330    1.313080   1.4056   83.04 -0.2345  0.0808  0.3153  1060.6696  0.183899 -387.039308 -387.031843 -387.030899 -387.070501  31.702 -2006.320093 -2020.300366 -2032.155266 -1863.268121
71013    gdb_71014              CC12CC3(COC3C1)C2       3.68786    1.410590    1.275930   1.9088   82.71 -0.2436  0.0804  0.3240  1072.5465  0.184219 -387.032775 -387.025317 -387.024373 -387.064024  31.358 -2002.220577 -2016.205242 -2028.060142 -1859.203745
71014    gdb_71015              CC12CC3(COC3C1)O2       3.70038    1.490270    1.349390   2.6540   75.48 -0.2416  0.0767  0.3183  1011.2044  0.159589 -422.961476 -422.954133 -422.953189 -422.992701  30.254 -1821.146580 -1833.425676 -1844.094584 -1691.229626
71015    gdb_71016              OC12CC3(C1)OCC3C2       3.72369    1.434210    1.292180   2.4222   74.74 -0.2428  0.0663  0.3091  1015.6220  0.160871 -422.958970 -422.951871 -422.950927 -422.989852  30.189 -1819.574042 -1832.006250 -1842.675158 -1689.441853
71016    gdb_71017              OC12CC3(CCC3C1)C2       3.59561    1.412590    1.272790   1.3170   82.59 -0.2503  0.0763  0.3266  1064.9545  0.184700 -387.046820 -387.039443 -387.038499 -387.077887  31.772 -2011.033941 -2025.069434 -2036.924334 -1867.902903
71017    gdb_71018              OC12CC3(COC3C1)C2       3.71918    1.432960    1.294850   1.9749   75.14 -0.2442  0.0691  0.3132  1015.2429  0.160770 -422.958564 -422.951427 -422.950483 -422.989518  30.128 -1819.319273 -1831.727636 -1842.396544 -1689.232265
71018    gdb_71019           CC12CC34C=CC(C13)C24       3.98797    1.648480    1.375490   0.3013   84.04 -0.2135  0.0067  0.2202   974.4734  0.160029 -348.653147 -348.646284 -348.645340 -348.683754  29.347 -1901.019063 -1913.600618 -1924.269526 -1771.226356
71019    gdb_71020           CC12CC34C=CC(C13)N24       4.03621    1.713100    1.424430   1.5645   80.17 -0.2168 -0.0055  0.2113   938.3134  0.148236 -364.694176 -364.687390 -364.686446 -364.724745  28.681 -1778.160958 -1789.901652 -1799.977564 -1654.721780
71020    gdb_71021           CC12CC34N=CN(C13)C24       4.11691    1.712630    1.424050   2.0121   75.27 -0.2351 -0.0225  0.2126   918.9520  0.136592 -380.735241 -380.728597 -380.727653 -380.765751  27.639 -1655.325444 -1666.266063 -1675.748979 -1538.226617
71021    gdb_71022           CC12OC34C=CC(C13)C24       4.25231    1.659160    1.408020   1.8329   76.12 -0.2209 -0.0050  0.2159   930.4701  0.135331 -384.560386 -384.553640 -384.552696 -384.590936  28.452 -1706.477468 -1717.354709 -1726.837625 -1589.763931
71022    gdb_71023           NC12CC34N=CN(C13)C24       4.18798    1.725610    1.436000   2.0492   71.41 -0.2355 -0.0237  0.2118   888.4212  0.125779 -396.779445 -396.772977 -396.772033 -396.809745  27.211 -1534.459680 -1544.621561 -1553.511481 -1423.606450
71023    gdb_71024           OC12CC34C=CC(C13)C24       4.05126    1.675730    1.396410   1.3303   76.16 -0.2146  0.0029  0.2175   919.7044  0.136634 -384.578999 -384.572464 -384.571520 -384.609293  28.095 -1718.157293 -1729.166938 -1738.649854 -1601.283114
71024    gdb_71025           OC12CC34N=CN(C13)C24       4.19301    1.740380    1.446250   2.1372   67.63 -0.2410 -0.0276  0.2134   865.1832  0.113038 -416.658273 -416.651949 -416.651004 -416.688480  26.397 -1470.694098 -1480.057788 -1488.354084 -1366.520074
71025    gdb_71026            CC12CC34CCC(C13)C24       3.69957    1.588580    1.320540   0.0400   87.01 -0.2614  0.1026  0.3640  1037.7102  0.184472 -349.886742 -349.879546 -349.878602 -349.917739  30.456 -2047.259408 -2061.409108 -2073.264008 -1904.340468
71026    gdb_71027            CC12CC34CCC(C13)N24       3.74329    1.652060    1.368810   1.5082   83.29 -0.2234  0.0996  0.3230   999.2870  0.172616 -365.929189 -365.922049 -365.921105 -365.960163  29.867 -1925.291111 -1938.586772 -1949.848676 -1788.735112
71027    gdb_71028            CC12CC34CCN(C13)C24       3.73024    1.642280    1.349040   1.3920   83.06 -0.2145  0.0874  0.3019  1005.8004  0.172729 -365.915400 -365.908307 -365.907363 -365.946328  29.748 -1916.638389 -1929.963543 -1941.225447 -1780.053525
71028    gdb_71029            CC12CC34COC(C13)C24       3.87042    1.602000    1.344390   1.7990   79.32 -0.2361  0.0922  0.3283   988.2777  0.160554 -385.801731 -385.794821 -385.793877 -385.832518  28.934 -1857.581007 -1870.132442 -1880.801350 -1727.645229
71029    gdb_71030            CC12CC34OCC(C13)C24       3.86634    1.619120    1.355190   1.6166   79.20 -0.2263  0.0919  0.3181   984.8417  0.160192 -385.797254 -385.790317 -385.789373 -385.828043  29.121 -1854.771649 -1867.306142 -1877.975050 -1724.837126
71030    gdb_71031            CC12NC34CCN(C13)C24       3.86315    1.641020    1.362750   1.1950   79.26 -0.2127  0.0644  0.2772   982.9299  0.161109 -381.944630 -381.937643 -381.936699 -381.975483  29.188 -1786.376306 -1798.878795 -1809.547703 -1656.121753
71031    gdb_71032            CC12OC34CCC(C13)C24       3.91723    1.601690    1.351670   1.9199   78.97 -0.2242  0.0826  0.3068   992.0902  0.159904 -385.795815 -385.788745 -385.787801 -385.826746  29.535 -1853.868664 -1866.319698 -1876.988606 -1724.023247
71032    gdb_71033            CC12OC34CCN(C13)C24       3.95971    1.645310    1.375480   0.7183   75.24 -0.2248  0.0590  0.2838   963.3953  0.147914 -401.819788 -401.812813 -401.811869 -401.850652  28.886 -1720.307766 -1731.929233 -1742.005145 -1596.797679
71033    gdb_71034            CC12OC34COC(C13)C24       4.11227    1.613950    1.375660   1.4298   71.52 -0.2324  0.0672  0.2996   943.4255  0.135786 -421.707193 -421.700381 -421.699437 -421.737935  28.113 -1661.924329 -1672.759526 -1682.242442 -1545.075250
71034    gdb_71035            OC12CC34CCC(C13)C24       3.75927    1.612200    1.339160   1.3577   79.17 -0.2483  0.0822  0.3306   982.1651  0.161080 -385.813072 -385.806194 -385.805249 -385.843776  29.197 -1864.697587 -1877.269102 -1887.937383 -1734.709725
71035    gdb_71036            OC12CC34CCN(C13)C24       3.83514    1.654770    1.362930   1.1916   75.00 -0.2224  0.0828  0.3052   952.1214  0.149400 -401.841644 -401.834945 -401.834001 -401.872181  28.397 -1734.022603 -1745.817262 -1755.893174 -1610.307321
71036    gdb_71037            OC12CC34COC(C13)C24       3.93291    1.627310    1.364220   2.2963   71.57 -0.2400  0.0750  0.3150   932.8145  0.137167 -421.727606 -421.721029 -421.720084 -421.758081  27.652 -1674.733670 -1685.716332 -1695.198621 -1557.717046
71037    gdb_71038            OC12CC34OCC(C13)C24       3.92483    1.644170    1.374230   1.3920   71.46 -0.2272  0.0693  0.2965   929.8351  0.136707 -421.720873 -421.714248 -421.713304 -421.751369  27.908 -1670.508652 -1681.461194 -1690.944110 -1553.505206
71038    gdb_71039            CC12CC3=CC(=O)C1C23       3.27970    1.543770    1.247930   4.3008   81.96 -0.2301 -0.0699  0.1602  1019.1430  0.135683 -384.621774 -384.614440 -384.613496 -384.653231  29.313 -1744.998990 -1755.507256 -1764.990172 -1628.854604
71039    gdb_71040            CC12CC3=CC(=O)N1C23       3.16439    1.671470    1.322660   4.6403   77.87 -0.2348 -0.0852  0.1496   968.3882  0.123176 -400.655858 -400.648509 -400.647565 -400.687374  28.951 -1617.782835 -1627.392508 -1636.282428 -1508.052847
71040    gdb_71041            CC12NC3=CC(=O)C1C23       3.39684    1.544630    1.266860   4.7072   78.38 -0.2362 -0.0810  0.1552   993.8779  0.123621 -400.642888 -400.635588 -400.634644 -400.674339  28.945 -1609.644044 -1619.284464 -1628.174384 -1499.873267
71041    gdb_71042            OC12CC3=CC(=O)C1C23       3.37195    1.549720    1.254400   3.5637   74.72 -0.2334 -0.0735  0.1599   969.3542  0.112200 -420.546549 -420.539623 -420.538679 -420.577569  28.021 -1561.461393 -1570.447949 -1578.744873 -1458.157724
71042    gdb_71043           CC12CC3=CC4C(C13)N24       3.07950    2.170650    1.682060   0.8184   81.28 -0.2085 -0.0327  0.1758   854.7023  0.148680 -364.699032 -364.692402 -364.691458 -364.729358  28.349 -1781.208142 -1793.046727 -1803.122639 -1657.616479
71043    gdb_71044           CC12CC3=CC4C(C14)C23       3.04614    2.104980    1.632000   1.5021   84.34 -0.1925 -0.0171  0.1754   884.6894  0.160578 -348.657990 -348.651318 -348.650374 -348.688330  28.981 -1904.058089 -1916.759498 -1927.428406 -1774.097837
71044    gdb_71045             CC12CC3=CC4C1N4C23       3.12142    2.126210    1.638650   2.1693   80.39 -0.2055 -0.0311  0.1744   865.0065  0.148970 -364.700816 -364.694245 -364.693300 -364.731144  28.010 -1782.327618 -1794.203226 -1804.278510 -1658.737210
71045    gdb_71046           CC12NC3=NC4C(C14)C23       3.19379    2.140970    1.679280   3.9191   75.92 -0.2099 -0.0447  0.1652   838.2267  0.136804 -380.743191 -380.736710 -380.735766 -380.773433  27.693 -1660.314140 -1671.357044 -1680.839960 -1543.047141
71046    gdb_71047           CC12OC3=NC4C(C14)C23       3.27661    2.133950    1.686980   3.9768   71.40 -0.2067 -0.0511  0.1556   822.7299  0.123716 -400.623187 -400.616660 -400.615716 -400.653494  27.434 -1597.281489 -1607.406974 -1616.296894 -1486.792842
71047    gdb_71048           OC12CC3=CC4C(C14)C23       3.06968    2.152210    1.660550   0.3776   76.72 -0.1986 -0.0279  0.1708   836.3381  0.136916 -384.580581 -384.574212 -384.573268 -384.610650  27.789 -1719.150012 -1730.263824 -1739.746740 -1602.134643
71048    gdb_71049             OC12CC3=CC4C1N4C23       3.14524    2.173950    1.667650   2.0115   72.92 -0.2115 -0.0415  0.1700   816.7558  0.125236 -400.622798 -400.616511 -400.615566 -400.652873  26.854 -1597.037388 -1607.313475 -1616.202768 -1486.403159
71049    gdb_71050             CC12CC3=CCC1(C)C23       2.33914    2.084290    1.308480   1.2146   90.13 -0.2018 -0.0251  0.1767  1039.5819  0.181807 -349.862580 -349.854246 -349.853302 -349.894668  33.676 -2032.097535 -2045.533130 -2057.388030 -1889.863208
71050    gdb_71051             CC12CC3=CCC1(O)C23       2.43761    2.105070    1.339300   0.7043   83.05 -0.2083 -0.0276  0.1806   984.9550  0.158166 -385.789840 -385.781840 -385.780896 -385.821530  32.470 -1850.119298 -1861.986748 -1872.655656 -1720.750160
71051    gdb_71052             CC12CC3=NCC1(C)N23       2.45545    2.166870    1.330990   2.7311   81.10 -0.2312 -0.0367  0.1945   989.6120  0.158658 -381.981855 -381.973733 -381.972788 -382.014021  31.867 -1809.735328 -1821.525595 -1832.193876 -1680.304695
71052    gdb_71053             CC12CC=C3CC1(O)C23       2.39830    2.122620    1.326820   1.7474   82.76 -0.2066 -0.0297  0.1768   988.2739  0.158221 -385.790081 -385.782133 -385.781189 -385.821674  32.467 -1850.270527 -1862.170608 -1872.839516 -1720.840521
71053    gdb_71054             CC12CN=C3NC1(C)C23       2.35563    2.153330    1.325550   3.9761   81.80 -0.2181 -0.0448  0.1733   996.9099  0.157969 -381.941346 -381.933141 -381.932197 -381.973357  32.548 -1784.315566 -1796.053750 -1806.722658 -1654.787669
71054    gdb_71055             CC12CN=C3OC1(C)C23       2.37767    2.153680    1.323530   4.1062   77.54 -0.2115 -0.0464  0.1651   983.8056  0.144815 -401.822943 -401.814655 -401.813711 -401.855093  32.300 -1722.287557 -1733.085104 -1743.161016 -1599.584447
71055    gdb_71056             CC12NC3=NCC1(N)C23       2.41469    2.163150    1.344130   3.6459   78.64 -0.2200 -0.0436  0.1764   966.3986  0.147190 -397.988767 -397.980808 -397.979864 -398.020414  32.065 -1665.468499 -1676.471870 -1686.547782 -1542.089562
71056    gdb_71057             CC12NC3=NCC1(O)C23       2.46184    2.170760    1.360730   4.0150   74.79 -0.2235 -0.0493  0.1742   941.3751  0.134307 -417.866505 -417.858633 -417.857689 -417.898151  31.307 -1601.018932 -1611.188343 -1620.671259 -1484.376932
71057    gdb_71058             CC12OC3=NCC1(O)C23       2.47859    2.175790    1.359620   4.0212   70.49 -0.2182 -0.0521  0.1661   927.9167  0.121194 -437.747177 -437.739231 -437.738286 -437.778966  31.022 -1538.410477 -1547.644899 -1556.534192 -1428.595775
71058    gdb_71059             OC12CC3=CCC1(O)C23       2.50951    2.147520    1.371730   2.0617   74.85 -0.2170 -0.0352  0.1818   929.4353  0.134915 -421.716432 -421.708981 -421.708037 -421.747515  30.885 -1667.721884 -1678.156104 -1687.639020 -1551.086786
71059    gdb_71060               CC12C3CC=C1CC23O       2.40182    1.731560    1.557210   1.5376   82.81 -0.2061 -0.0317  0.1744   987.7195  0.158536 -385.791319 -385.783250 -385.782306 -385.823206  32.329 -1851.047384 -1862.871536 -1873.540444 -1721.801865
71060    gdb_71061               CC12CC3=CCC1C23C       2.35603    1.710720    1.532620   1.0114   90.25 -0.2023 -0.0265  0.1758  1037.7257  0.181877 -349.867072 -349.858624 -349.857679 -349.899330  33.652 -2034.916306 -2048.280365 -2060.134637 -1892.788655
71061    gdb_71062               CC12CC3=CCC1C23O       2.38810    1.731410    1.548590   1.3680   83.03 -0.2078 -0.0360  0.1718   993.2747  0.158382 -385.786966 -385.778841 -385.777897 -385.818903  32.434 -1848.315837 -1860.104848 -1870.773756 -1719.101694
71062    gdb_71063               CC12CC3=CCN1C23C       2.34413    1.799620    1.582100   0.7779   86.30 -0.2034 -0.0400  0.1634  1002.4179  0.169754 -365.902078 -365.893681 -365.892736 -365.934305  33.155 -1908.278714 -1920.785596 -1932.046873 -1772.508985
71063    gdb_71064               CC12NC3=NCC1C23O       2.43715    1.783570    1.543140   3.4271   74.67 -0.2141 -0.0527  0.1614   953.5266  0.134569 -417.862868 -417.854838 -417.853893 -417.894795  31.344 -1598.736682 -1608.806947 -1618.289235 -1482.271012
71064    gdb_71065               CC12OC3=NCC1C23C       2.41827    1.794260    1.518270   4.0594   77.54 -0.2101 -0.0479  0.1622   983.6011  0.145178 -401.825338 -401.816991 -401.816047 -401.857654  32.128 -1723.790441 -1734.550965 -1744.626877 -1601.191497
71065    gdb_71066               CC12OC3=NCC1C23N       2.45439    1.808370    1.523690   3.3293   74.03 -0.2033 -0.0498  0.1535   957.4524  0.134396 -417.868418 -417.860265 -417.859321 -417.900458  31.749 -1602.219357 -1612.212438 -1621.695354 -1485.824595
71066    gdb_71067               CC12OC3=NCC1C23O       2.47532    1.802370    1.530540   3.7743   70.62 -0.2131 -0.0538  0.1593   939.8633  0.121405 -437.743394 -437.735293 -437.734349 -437.775422  31.128 -1536.036610 -1545.173769 -1554.063689 -1426.371883
71067    gdb_71068               OC12CC3=CCC1C23O       2.41448    1.757750    1.567500   2.1350   75.58 -0.2109 -0.0406  0.1703   945.4123  0.134902 -421.708973 -421.701218 -421.700274 -421.740517  31.173 -1663.041295 -1673.284751 -1682.767667 -1546.695478
71068    gdb_71069               CC12CC3=CCCC1C23       3.33060    1.548720    1.252400   0.8414   89.33 -0.2179  0.0016  0.2195  1075.7024  0.184217 -349.901303 -349.893680 -349.892735 -349.932701  31.810 -2056.396566 -2070.278320 -2082.132593 -1913.729258
71069    gdb_71070               CC12CC3=CCOC1C23       3.38305    1.624510    1.297090   1.0358   82.05 -0.2244 -0.0145  0.2099  1016.6154  0.160018 -385.814436 -385.807027 -385.806083 -385.845713  30.384 -1865.553509 -1877.791817 -1888.460725 -1735.925210
71070    gdb_71071               CC12OC3=NCCC1C23       3.63538    1.599820    1.317270   3.7440   76.58 -0.2266 -0.0220  0.2046   995.1219  0.148118 -401.875047 -401.867755 -401.866811 -401.906251  29.642 -1754.983286 -1766.405832 -1776.481744 -1631.686552
71071    gdb_71072               OC12CC3=CCCC1C23       3.37126    1.569590    1.263200   1.7195   81.63 -0.2204 -0.0030  0.2173  1021.9339  0.160686 -385.825952 -385.818672 -385.817728 -385.856996  30.611 -1872.779903 -1885.099159 -1895.768067 -1743.005394
71072    gdb_71073               OC12CC3=CCOC1C23       3.42747    1.646740    1.307440   0.5945   74.31 -0.2232 -0.0196  0.2037   963.9969  0.136454 -421.738710 -421.731648 -421.730704 -421.769627  29.188 -1681.701530 -1692.379850 -1701.862766 -1564.962265
71073    gdb_71074             CC12C3C(=O)C1CC23O       2.58048    1.557280    1.327810   2.8290   73.36 -0.2350  0.0076  0.2425  1022.6067  0.134943 -421.798755 -421.790716 -421.789772 -421.830995  31.213 -1719.380308 -1729.445552 -1738.928468 -1603.471238
71074    gdb_71075             CC12C3C(=O)N1CC23O       2.65175    1.616050    1.353440   3.8501   69.84 -0.2383  0.0011  0.2394   988.4331  0.123289 -437.838490 -437.830608 -437.829664 -437.870620  30.296 -1595.710206 -1604.984789 -1613.874709 -1486.109484
71075    gdb_71076             CC12CC3C(=O)C1C23C       2.52609    1.543910    1.317480   3.8999   80.52 -0.2305  0.0126  0.2431  1072.0248  0.158410 -385.876203 -385.867783 -385.866838 -385.908820  32.508 -1904.312857 -1915.916754 -1926.585034 -1775.525420
71076    gdb_71077             CC12CC3C(=O)C1C23O       2.62493    1.539480    1.331740   2.6042   73.14 -0.2351  0.0058  0.2409  1025.1418  0.134730 -421.793808 -421.785720 -421.784776 -421.826073  31.364 -1716.276021 -1726.310517 -1735.793433 -1600.382638
71077    gdb_71078             CC12CC3C(=O)N1C23C       2.48888    1.634670    1.382230   4.5057   76.51 -0.2417  0.0077  0.2494  1030.4511  0.146612 -401.926868 -401.918573 -401.917629 -401.959367  31.750 -1787.501430 -1798.294584 -1808.370496 -1665.017320
71078    gdb_71079             CC12CN3C(=O)C1C23C       2.59807    1.597710    1.339750   4.7002   76.67 -0.2380  0.0048  0.2428  1038.9455  0.146723 -401.915410 -401.907110 -401.906166 -401.947984  31.634 -1780.311431 -1791.101449 -1801.177361 -1657.874385
71079    gdb_71080             CC12NC3C(=O)C1C23C       2.52283    1.586610    1.320450   4.7731   76.83 -0.2184  0.0094  0.2278  1049.8771  0.146911 -401.905763 -401.897453 -401.896509 -401.938313  31.883 -1774.257852 -1785.041594 -1795.117506 -1651.805746
71080    gdb_71081             CC12NC3C(=O)C1C23O       2.61042    1.585550    1.334240   3.5407   69.64 -0.2229  0.0034  0.2263  1002.9686  0.123218 -437.824387 -437.816404 -437.815460 -437.856589  30.736 -1586.860447 -1596.071652 -1604.961572 -1477.304906
71081    gdb_71082             CC12OC3C(=O)C1C23C       2.55026    1.608580    1.324710   4.1709   73.02 -0.2241  0.0001  0.2242  1031.0660  0.133969 -421.787668 -421.779423 -421.778479 -421.820226  31.265 -1712.423115 -1722.359093 -1731.842009 -1596.713593
71082    gdb_71083             OC12CC3C(=O)C1C23O       2.65260    1.561240    1.340290   1.5069   66.10 -0.2398  0.0009  0.2407   977.0136  0.111110 -457.713948 -457.706227 -457.705283 -457.745819  30.150 -1529.829919 -1538.316978 -1546.613902 -1426.804236
71083    gdb_71084           CC12CC3C(C1)C(=O)C23       2.99333    1.567660    1.408120   3.2465   79.05 -0.2316 -0.0033  0.2283  1003.5617  0.160819 -385.883297 -385.876068 -385.875124 -385.914594  29.741 -1908.764406 -1921.115666 -1931.784574 -1779.148657
71084    gdb_71085           CC12CC3C(O1)C(=O)C23       3.08640    1.633510    1.447880   3.3239   72.05 -0.2259 -0.0171  0.2088   953.7776  0.136261 -421.800427 -421.793363 -421.792419 -421.831642  28.592 -1720.429503 -1731.106568 -1740.589484 -1603.877236
71085    gdb_71086             CC12CC3C(O1)C2C3=O       3.22793    1.547120    1.425970   1.8965   71.38 -0.2347 -0.0163  0.2184   963.5815  0.136358 -421.805196 -421.798140 -421.797196 -421.836405  28.553 -1723.422093 -1734.104179 -1743.587095 -1606.866061
71086    gdb_71087           CC12CN3C(C1)C(=O)C23       3.00599    1.608200    1.427390   3.6098   75.32 -0.2428 -0.0210  0.2218   978.4297  0.148918 -401.911412 -401.904276 -401.903332 -401.942662  29.007 -1777.802650 -1789.323088 -1799.399000 -1654.534783
71087    gdb_71088           OC12CC3C(C1)C(=O)C23       3.04784    1.589130    1.431740   3.8288   71.70 -0.2343 -0.0054  0.2289   952.4086  0.136980 -421.807870 -421.800785 -421.799841 -421.839164  28.700 -1725.100052 -1735.763940 -1745.246856 -1608.597359
71088    gdb_71089           OC12CN3C(C1)C(=O)C23       3.10514    1.610160    1.442280   2.9050   68.37 -0.2475 -0.0247  0.2228   929.8548  0.125406 -437.837570 -437.830787 -437.829842 -437.868485  27.730 -1595.132898 -1605.097113 -1613.986406 -1484.769753
71089    gdb_71090             CC12CC3C(C1)C23C#C       2.54388    1.577650    1.315560   0.7801   88.28 -0.2215  0.0375  0.2590  1065.0153  0.158665 -348.684551 -348.676391 -348.675447 -348.716779  32.735 -1920.725355 -1932.493032 -1943.161940 -1791.949841
71090    gdb_71091             CC12CC3C(C1)C23C#N       2.54901    1.585690    1.322120   4.4268   82.06 -0.2579  0.0163  0.2742  1039.4488  0.148651 -364.792104 -364.784355 -364.783411 -364.824144  30.440 -1839.611659 -1850.748062 -1860.823974 -1717.095547
71091    gdb_71092             CC12CC3C(N1)C23C#N       2.62328    1.584670    1.328470   4.8188   78.41 -0.2480  0.0117  0.2597  1018.5118  0.137131 -380.829867 -380.822251 -380.821307 -380.861828  29.720 -1714.704111 -1725.034791 -1734.517707 -1598.515799
71092    gdb_71093             CC12CC3C(O1)C23C#C       2.69033    1.561320    1.316790   1.1834   80.53 -0.2273  0.0269  0.2542  1030.6383  0.134247 -384.600434 -384.592474 -384.591530 -384.632588  31.417 -1731.607948 -1741.723393 -1751.206309 -1615.900936
71093    gdb_71094             CC12CC3C(O1)C23C#N       2.69542    1.569630    1.323490   3.5414   74.57 -0.2567  0.0044  0.2611  1004.8788  0.124120 -400.706477 -400.698916 -400.697972 -400.738435  29.189 -1649.546713 -1659.023354 -1667.913274 -1540.094084
71094    gdb_71095             CC12CC3N(C1)C23C#C       2.58780    1.601550    1.322580   2.0830   84.18 -0.2311  0.0235  0.2546  1042.9170  0.146964 -364.720525 -364.712514 -364.711570 -364.752658  31.789 -1794.695193 -1805.667188 -1815.743100 -1672.237439
71095    gdb_71096             CC12CC3N(C1)C23C#N       2.59258    1.609230    1.329050   4.8289   78.09 -0.2601  0.0012  0.2613  1017.9946  0.136779 -380.825515 -380.817879 -380.816935 -380.857474  29.632 -1711.973191 -1722.291322 -1731.774238 -1595.783625
71096    gdb_71097             NC12CC3N(C1)C23C#N       2.66956    1.575520    1.324050   4.2325   75.66 -0.2546  0.0015  0.2561  1000.1815  0.126169 -396.874468 -396.867100 -396.866156 -396.906124  29.139 -1594.087468 -1603.684591 -1612.574511 -1484.085140
71097    gdb_71098             OC12CC3C(C1)C23C#C       2.62824    1.583960    1.335410   1.9886   81.11 -0.2216  0.0384  0.2600  1018.7340  0.134751 -384.607764 -384.599684 -384.598740 -384.640199  31.706 -1736.207589 -1746.247733 -1755.730649 -1620.676907
71098    gdb_71099             OC12CC3C(C1)C23C#N       2.63468    1.593680    1.343940   5.6667   74.95 -0.2559  0.0168  0.2727   992.4392  0.124675 -400.714759 -400.707067 -400.706123 -400.747064  29.435 -1654.743743 -1664.138180 -1673.028100 -1545.508859
71099    gdb_71100             OC12CC3N(C1)C23C#C       2.68444    1.580850    1.329680   2.5393   77.43 -0.2353  0.0207  0.2560  1003.0864  0.123519 -400.646263 -400.638623 -400.637678 -400.678048  30.480 -1611.761887 -1621.188954 -1630.078247 -1502.200698
71100    gdb_71101             OC12CC3N(C1)C23C#N       2.69589    1.584370    1.335230   4.9592   71.46 -0.2637 -0.0016  0.2621   978.6189  0.113381 -416.750964 -416.743728 -416.742784 -416.782550  28.256 -1528.858535 -1537.649936 -1545.946860 -1425.549846
71101    gdb_71102             CC12CC3C(C1)C23C=O       2.74075    1.456740    1.270770   3.2233   81.69 -0.2404 -0.0204  0.2200  1079.5077  0.158825 -385.861808 -385.853636 -385.852692 -385.894484  31.392 -1895.279865 -1907.039384 -1917.708292 -1766.529451
71102    gdb_71103             CC12CC3C(O1)C23C=O       2.89829    1.447710    1.273390   2.5678   74.20 -0.2381 -0.0287  0.2094  1044.0035  0.134266 -421.777167 -421.769160 -421.768216 -421.809800  30.180 -1705.833643 -1715.918968 -1725.401884 -1590.171184
71103    gdb_71104             CC12CC3N(C1)C23C=O       2.79845    1.474020    1.277420   4.3772   77.74 -0.2442 -0.0351  0.2092  1058.6564  0.146895 -401.894603 -401.886516 -401.885572 -401.927336  30.592 -1767.254852 -1778.178528 -1788.254440 -1644.917580
71104    gdb_71105             OC12CC3C(C1)C23C=O       2.51794    1.749080    1.412190   3.3138   74.46 -0.2480 -0.0316  0.2164   967.9336  0.135708 -421.790969 -421.783295 -421.782350 -421.823250  29.823 -1714.494523 -1724.788808 -1734.271096 -1598.611180
71105    gdb_71106             OC12CC3N(C1)C23C=O       2.52596    1.761620    1.397790   1.8532   70.29 -0.2458 -0.0440  0.2017   955.7937  0.123516 -437.825148 -437.817332 -437.816388 -437.858089  29.281 -1587.337981 -1596.653980 -1605.543900 -1478.246169
71106    gdb_71107             CC12CC3C(C1)C3C2=O       2.50102    1.982330    1.554720   3.1109   77.54 -0.2299 -0.0039  0.2260   940.3070  0.161448 -385.929160 -385.921879 -385.920935 -385.960473  29.761 -1937.543852 -1949.862481 -1960.531389 -1807.938143
71107    gdb_71108             CC12CC3C(N1)C3C2=O       2.51800    2.037280    1.580790   3.6965   74.05 -0.2199 -0.0081  0.2118   914.4398  0.149916 -401.964924 -401.957776 -401.956831 -401.996137  29.129 -1811.381912 -1822.894820 -1832.970104 -1688.090826
71108    gdb_71109             CC12CC3C(N3C1)C2=O       2.54745    2.009330    1.563380   2.4637   73.89 -0.2375 -0.0203  0.2172   917.9558  0.149705 -401.964610 -401.957431 -401.956487 -401.995894  28.875 -1811.184874 -1822.678329 -1832.754241 -1687.938342
71109    gdb_71110             CC12CC3C(O1)C3C2=O       2.52054    2.083630    1.594640   2.8478   70.32 -0.2240 -0.0168  0.2072   895.0048  0.136936 -421.843995 -421.836898 -421.835953 -421.875254  28.515 -1747.768815 -1758.425173 -1767.907461 -1631.244158
71110    gdb_71111             CC12OC3C(O1)C3C2=O       2.54916    2.195760    1.635840   2.4314   62.84 -0.2301 -0.0282  0.2020   849.9570  0.112521 -457.761882 -457.755013 -457.754069 -457.793022  27.148 -1559.908935 -1568.930632 -1577.227556 -1456.424544
71111    gdb_71112             OC12CC3C(C1)C3C2=O       2.61228    2.001550    1.597640   3.0180   70.33 -0.2466 -0.0167  0.2299   886.4988  0.138368 -421.854828 -421.848116 -421.847172 -421.885506  28.086 -1754.566620 -1765.464569 -1774.947485 -1637.677381
71112    gdb_71113             OC12CC3C(N3C1)C2=O       2.66124    2.027610    1.606470   1.7644   66.79 -0.2468 -0.0336  0.2132   864.5623  0.126473 -437.888223 -437.881579 -437.880635 -437.918892  27.303 -1626.918111 -1636.969551 -1645.859471 -1516.400599
71113    gdb_71114             CC12CC3C(C1)C3C=C2       2.85701    1.828330    1.578160   0.4438   85.43 -0.2203  0.0274  0.2477   962.6830  0.185929 -349.981580 -349.974560 -349.973616 -350.012198  30.693 -2106.771106 -2121.031248 -2132.886148 -1963.614340
71114    gdb_71115             CC12CC3C(C=C1)N3C2       2.92226    1.862030    1.595170   1.3981   81.94 -0.2238  0.0140  0.2378   937.1186  0.174196 -366.020806 -366.013881 -366.012937 -366.051399  29.840 -1982.781603 -1996.212178 -2007.474082 -1845.986523
71115    gdb_71116             CC12CC3C(O1)C3C=C2       2.94052    1.918830    1.639860   1.2071   78.22 -0.2234  0.0179  0.2413   910.5012  0.161502 -385.902272 -385.895455 -385.894511 -385.932779  29.435 -1920.671390 -1933.281183 -1943.950091 -1790.559908
71116    gdb_71117             CC12OC3C(O1)C3C=C2       3.05011    2.007650    1.699630   1.0595   70.95 -0.2299  0.0098  0.2397   860.0240  0.137036 -421.825404 -421.818781 -421.817837 -421.855834  28.110 -1736.102795 -1747.056592 -1756.539508 -1619.057934
71117    gdb_71118             OC12CC3C(C1)C3C=C2       2.89160    1.860710    1.602360   1.3207   78.02 -0.2255  0.0205  0.2460   912.5748  0.162231 -385.906709 -385.899950 -385.899006 -385.937109  29.598 -1923.455647 -1936.101836 -1946.770744 -1793.277022
71118    gdb_71119             OC12CC3C(C=C1)N3C2       2.95712    1.895300    1.619650   1.2636   74.63 -0.2280  0.0065  0.2346   887.2905  0.150468 -401.944796 -401.938137 -401.937193 -401.975153  28.753 -1798.751411 -1810.571170 -1820.647082 -1674.923177
71119    gdb_71120              CC12CC3C(C1)C3CC2       2.66148    1.755250    1.497920   0.0473   87.16 -0.2539  0.0769  0.3308  1024.9760  0.209783 -351.185446 -351.177862 -351.176918 -351.216874  32.144 -2234.356236 -2250.039569 -2263.080461 -2078.336791
71120    gdb_71121              CC12CC3C(C1)C3CO2       2.76309    1.827150    1.570500   1.3807   80.65 -0.2281  0.0815  0.3096   966.8198  0.185343 -387.108109 -387.100730 -387.099786 -387.139367  30.862 -2049.493340 -2063.527578 -2075.382479 -1906.482156
71121    gdb_71122              CC12CC3C(C1)C3OC2       2.74852    1.804870    1.550720   1.4796   80.08 -0.2172  0.0775  0.2947   971.4242  0.185489 -387.100840 -387.093467 -387.092523 -387.132154  30.711 -2044.931977 -2058.969981 -2070.824881 -1901.955934
71122    gdb_71123              CC12CC3C(CC1)C3O2       2.74450    1.835610    1.555370   1.2600   79.96 -0.2188  0.0798  0.2986   971.6160  0.185555 -387.107750 -387.100396 -387.099452 -387.139001  30.821 -2049.268064 -2063.317990 -2075.172891 -1906.252488
71123    gdb_71124              CC12CC3C(CC1)N3C2       2.71875    1.788990    1.516580   1.6699   83.50 -0.2175  0.0731  0.2906   997.8368  0.198148 -367.223820 -367.216372 -367.215428 -367.255122  31.269 -2109.832095 -2124.711589 -2137.159485 -1960.110958
71124    gdb_71125              CC12CC3C(CO1)C3O2       2.85765    1.915340    1.629870   1.8985   73.14 -0.2291  0.0839  0.3129   914.2812  0.161210 -423.035023 -423.027902 -423.026958 -423.066147  29.368 -1867.297984 -1879.716387 -1890.385295 -1737.317652
71125    gdb_71126              CC12CC3C(CO1)N3C2       2.82504    1.860000    1.588940   0.8263   77.00 -0.2200  0.0813  0.3014   940.6290  0.173613 -403.145893 -403.138657 -403.137713 -403.177003  29.986 -1924.598968 -1937.833761 -1949.095665 -1787.872287
71126    gdb_71127              CC12CC3C(O1)C3OC2       2.83645    1.884740    1.608100   1.3255   72.96 -0.2178  0.0795  0.2973   919.7397  0.161216 -423.020164 -423.013047 -423.012103 -423.051228  29.384 -1857.973828 -1870.394741 -1881.063649 -1727.955846
71127    gdb_71128              CC12CCC3C(O1)C3O2       2.84676    1.915100    1.609210   1.1846   72.72 -0.2210  0.0835  0.3046   920.7254  0.161156 -423.031654 -423.024464 -423.023520 -423.062919  29.484 -1865.183906 -1877.559011 -1888.227919 -1735.292053
71128    gdb_71129              CC12CNC3C(O1)C3O2       2.90351    1.945350    1.641540   1.0880   69.22 -0.2000  0.0733  0.2733   891.5038  0.149678 -439.064314 -439.057217 -439.056273 -439.095474  28.952 -1737.074179 -1748.618462 -1758.694374 -1613.493811
71129    gdb_71130              CC12COC3C(O1)C3O2       2.93959    1.965180    1.660840   0.4504   65.89 -0.2247  0.0700  0.2946   870.7483  0.136763 -458.940513 -458.933564 -458.932620 -458.971570  28.031 -1671.658876 -1682.407477 -1691.890393 -1554.751439
71130    gdb_71131              OC12CC3C(C1)C3CC2       2.69337    1.785400    1.520300   1.3991   79.90 -0.2532  0.0738  0.3271   974.0777  0.186244 -387.112240 -387.104950 -387.104006 -387.143376  30.983 -2052.085579 -2066.175666 -2078.030566 -1908.997840
71131    gdb_71132              OC12CC3C(C1)C3OC2       2.77963    1.836800    1.574110   1.2073   72.92 -0.2235  0.0681  0.2916   921.3880  0.161929 -423.025737 -423.018671 -423.017727 -423.056749  29.531 -1861.470936 -1873.923852 -1884.592760 -1731.420323
71132    gdb_71133              OC12CC3C(C1)N3CC2       2.79706    1.790160    1.553850   1.2779   76.67 -0.2253  0.0705  0.2957   944.8983  0.174325 -403.148328 -403.141166 -403.140222 -403.179354  30.168 -1926.126953 -1939.408181 -1950.670085 -1789.347561
71133    gdb_71134              OC12CC3C(CC1)N3C2       2.75211    1.819640    1.538610   1.8927   76.23 -0.2180  0.0672  0.2852   947.3807  0.174467 -403.149489 -403.142294 -403.141349 -403.180564  30.180 -1926.855491 -1940.116011 -1951.377287 -1790.106847
71134    gdb_71135           CC12CC(=O)C3C(O1)C23       3.13541    1.642230    1.332080   3.5877   71.62 -0.2355 -0.0119  0.2236   976.5455  0.135711 -421.821060 -421.813819 -421.812875 -421.852430  29.201 -1733.376896 -1743.942892 -1753.425808 -1616.921893
71135    gdb_71136           CC12CC3C(C13)C(=N)O2       2.85096    1.784780    1.376000   3.4818   76.87 -0.2465  0.0287  0.2752   978.9052  0.149119 -401.947988 -401.940802 -401.939858 -401.979202  29.462 -1800.754420 -1812.243482 -1822.319394 -1677.463961
71136    gdb_71137           CC12CC3C(C13)C(=O)C2       2.91936    1.624570    1.304000   3.4305   78.86 -0.2300 -0.0073  0.2227  1023.9966  0.160209 -385.901090 -385.893644 -385.892700 -385.932604  30.439 -1919.929674 -1932.144764 -1942.813672 -1790.450094
71137    gdb_71138           CC12CC3C(C13)C(=O)N2       2.89796    1.709890    1.346890   4.1370   75.27 -0.2327  0.0253  0.2580   987.9465  0.149503 -401.968059 -401.960849 -401.959905 -401.999244  29.664 -1813.349153 -1824.823155 -1834.899067 -1690.040497
71138    gdb_71139           CC12CC3C(C13)C(=O)O2       2.86344    1.786120    1.378610   4.7060   71.44 -0.2562  0.0118  0.2681   959.5214  0.136996 -421.849993 -421.842963 -421.842018 -421.881122  28.476 -1751.532614 -1762.231015 -1771.713303 -1634.926381
71139    gdb_71140           CC12CC3C(N13)C(=O)C2       3.01936    1.645050    1.335740   2.7931   75.46 -0.2438 -0.0213  0.2225   993.8790  0.148417 -401.946029 -401.938674 -401.937730 -401.977495  29.651 -1799.525130 -1810.908143 -1820.984055 -1676.392804
71140    gdb_71141             CC12CC3C1N3C(=N)O2       2.96233    1.818190    1.423330   4.4284   72.94 -0.2578  0.0263  0.2841   944.1196  0.137102 -417.985420 -417.978367 -417.977423 -418.016577  28.543 -1675.639165 -1686.322506 -1695.805422 -1558.690313
71141    gdb_71142             CC12CC3C1N3C(=O)C2       3.03657    1.670110    1.362870   4.3009   74.80 -0.2460 -0.0079  0.2381   982.3286  0.148507 -401.944839 -401.937575 -401.936631 -401.976203  29.436 -1798.778394 -1810.218510 -1820.294422 -1675.582062
71142    gdb_71143             CC12CC3C1N3C(=O)N2       3.01300    1.747830    1.396420   5.1181   71.34 -0.2447  0.0217  0.2665   951.4666  0.137558 -418.008142 -418.001065 -418.000121 -418.039273  28.713 -1689.897425 -1700.565705 -1710.048621 -1572.932257
71143    gdb_71144             CC12CC3C1N3C(=O)O2       2.97555    1.820260    1.425170   5.2975   67.63 -0.2742  0.0095  0.2837   925.6425  0.124955 -437.888946 -437.882035 -437.881091 -437.920028  27.587 -1627.371800 -1637.255695 -1646.145615 -1517.113449
71144    gdb_71145           CC12CN3C(C13)C(=N)O2       2.89259    1.817170    1.383870   3.3860   73.45 -0.2463  0.0096  0.2558   956.0317  0.137250 -417.980738 -417.973638 -417.972693 -418.011925  28.675 -1672.701168 -1683.355016 -1692.837304 -1555.771141
71145    gdb_71146           CC12CN3C(C13)C(=O)C2       2.96928    1.653930    1.312800   3.4877   75.48 -0.2392 -0.0250  0.2142  1000.2779  0.148404 -401.934227 -401.926880 -401.925935 -401.965693  29.618 -1792.119268 -1803.507302 -1813.582586 -1668.986942
71146    gdb_71147           CC12CN3C(C13)C(=O)N2       2.94071    1.740890    1.353720   4.1742   71.89 -0.2419  0.0058  0.2476   965.3575  0.137608 -418.000767 -417.993636 -417.992692 -418.031937  28.875 -1685.269546 -1695.903941 -1705.386857 -1568.328851
71147    gdb_71148           CC12CN3C(C13)C(=O)O2       2.90126    1.818640    1.384890   4.0580   68.06 -0.2621 -0.0081  0.2540   937.5379  0.125090 -437.881511 -437.874564 -437.873620 -437.912614  27.704 -1622.706271 -1632.567575 -1641.457495 -1512.461097
71148    gdb_71149           OC12CC3C(C13)C(=O)C2       2.96673    1.643670    1.319790   2.6112   71.54 -0.2335 -0.0131  0.2205   973.6774  0.136487 -421.825185 -421.817989 -421.817045 -421.856486  29.345 -1735.965370 -1746.559605 -1756.042521 -1619.467070
71149    gdb_71150             OC12CC3C1N3C(=O)C2       3.08199    1.693880    1.381590   3.7529   67.51 -0.2505 -0.0140  0.2364   931.1899  0.124673 -437.868066 -437.861021 -437.860077 -437.899266  28.396 -1614.269413 -1624.069221 -1632.959141 -1504.085107
71150    gdb_71151           OC12CN3C(C13)C(=O)C2       3.01236    1.675210    1.329880   2.8128   68.38 -0.2456 -0.0312  0.2145   949.6696  0.124558 -437.857733 -437.850593 -437.849648 -437.889050  28.580 -1607.785362 -1617.525557 -1626.414849 -1497.674475
71151    gdb_71152            CC12CC3C(C13)C21CC1       2.52742    1.822640    1.448120   0.3691   86.06 -0.2357  0.0898  0.3254  1016.2734  0.182835 -349.893151 -349.885328 -349.884383 -349.924787  32.494 -2051.281113 -2065.037365 -2076.891638 -1908.763151
71152    gdb_71153            CC12CC3C(C13)C21CO1       2.62073    1.851880    1.459460   1.6725   78.57 -0.2446  0.0923  0.3369   972.5455  0.159008 -385.818822 -385.811228 -385.810283 -385.850389  30.792 -1868.305764 -1880.427982 -1891.096263 -1738.859442
71153    gdb_71154            CC12CC3C(N13)C21CC1       2.61164    1.819690    1.464510   1.6011   82.28 -0.2294  0.0815  0.3109   993.9548  0.171433 -365.945181 -365.937449 -365.936505 -365.976826  31.519 -1935.326235 -1948.250410 -1959.512314 -1799.191295
71154    gdb_71155            CC12CC3C(N13)C21CN1       2.65502    1.839060    1.473450   2.5662   78.53 -0.2341  0.0681  0.3022   969.1040  0.160198 -381.985492 -381.977908 -381.976963 -382.017061  30.603 -1812.017579 -1824.145445 -1834.813726 -1682.212322
71155    gdb_71156            CC12CC3C(N13)C21CO1       2.70433    1.852030    1.476800   2.8380   75.02 -0.2420  0.0789  0.3209   950.4441  0.147440 -401.868800 -401.861293 -401.860349 -401.900362  29.885 -1751.063237 -1762.350869 -1772.426781 -1627.991152
71156    gdb_71157              CC12CC3C1N3C21CC1       2.50859    1.898460    1.480630   1.8105   82.32 -0.2329  0.0844  0.3173   987.4506  0.171064 -365.934668 -365.926963 -365.926019 -365.966230  31.642 -1928.729233 -1941.670351 -1952.932255 -1792.542209
71157    gdb_71158            CC12CN3C(C13)C21CC1       2.56163    1.845100    1.448300   1.8827   82.20 -0.2283  0.0783  0.3066   995.5509  0.171248 -365.931129 -365.923422 -365.922477 -365.962729  31.542 -1926.508478 -1939.448341 -1950.709618 -1790.345300
71158    gdb_71159            CC12CN3C(C13)C21CN1       2.60597    1.863150    1.456230   2.4893   78.35 -0.2337  0.0626  0.2963   970.8910  0.160016 -381.971278 -381.963710 -381.962766 -382.002817  30.624 -1803.098166 -1815.236072 -1825.904980 -1673.274084
71159    gdb_71160            CC12CN3C(C13)C21CO1       2.65452    1.874760    1.460310   1.4166   74.72 -0.2336  0.0756  0.3092   952.0404  0.147298 -401.854707 -401.847214 -401.846269 -401.886256  29.892 -1742.219753 -1753.516170 -1763.591454 -1619.139510
71160    gdb_71161            CC12OC3C(C13)C21CC1       2.62903    1.856140    1.474040   1.6159   78.57 -0.2249  0.0843  0.3092   971.9615  0.158440 -385.808866 -385.801219 -385.800275 -385.840462  31.194 -1862.058284 -1874.147245 -1884.816153 -1732.630160
71161    gdb_71162            CC12OC3C(C13)C21CN1       2.66643    1.875110    1.479430   1.1213   74.71 -0.2243  0.0679  0.2922   948.2736  0.147256 -401.848856 -401.841362 -401.840418 -401.880366  30.257 -1738.548197 -1749.843987 -1759.919899 -1615.443482
71162    gdb_71163            CC12OC3C(C13)C21CO1       2.71193    1.888380    1.482590   0.8436   71.10 -0.2287  0.0784  0.3071   929.5950  0.134525 -421.732693 -421.725278 -421.724334 -421.764202  29.525 -1677.925808 -1688.382618 -1697.865534 -1561.558029
71163    gdb_71164            OC12CC3C(C13)C21CC1       2.61749    1.836190    1.472550   1.3735   78.90 -0.2403  0.0691  0.3094   968.3272  0.159585 -385.820521 -385.813110 -385.812166 -385.851766  31.058 -1869.371901 -1881.608954 -1892.277862 -1739.723522
71164    gdb_71165            OC12CC3C(C13)C21CN1       2.65493    1.855460    1.481330   0.6823   75.04 -0.2378  0.0493  0.2871   944.1790  0.148343 -401.860741 -401.853417 -401.852472 -401.891974  30.200 -1746.006142 -1757.408608 -1767.483893 -1622.727606
71165    gdb_71166            OC12CC3C(C13)C21CO1       2.76623    1.871380    1.494270   1.5410   71.34 -0.2536  0.0790  0.3326   919.3290  0.135950 -421.747316 -421.740270 -421.739325 -421.778336  29.098 -1687.101872 -1697.790233 -1707.272521 -1570.427241
71166    gdb_71167              OC12CC3C1N3C21CC1       2.59477    1.906730    1.501360   0.9268   75.23 -0.2362  0.0629  0.2991   941.0008  0.147743 -401.861302 -401.854000 -401.853056 -401.892495  30.216 -1746.358175 -1757.774446 -1767.850358 -1623.054539
71167    gdb_71168            OC12CN3C(C13)C21CC1       2.65470    1.857030    1.473760   2.3682   75.28 -0.2312  0.0582  0.2894   947.5783  0.147902 -401.857909 -401.850596 -401.849652 -401.889142  30.137 -1744.229036 -1755.638405 -1765.714317 -1620.950501
71168    gdb_71169            OC12CN3C(C13)C21CN1       2.69245    1.876380    1.482390   1.7936   71.55 -0.2363  0.0375  0.2738   923.7029  0.136586 -417.896967 -417.889734 -417.888790 -417.928193  29.302 -1620.134112 -1630.704501 -1640.187417 -1503.228557
71169    gdb_71170            OC12CN3C(C13)C21CO1       2.80435    1.890880    1.498020   1.2260   67.77 -0.2410  0.0663  0.3073   898.5519  0.124266 -437.782812 -437.775880 -437.774935 -437.813798  28.152 -1560.771760 -1570.642477 -1579.531769 -1450.453168
71170    gdb_71171             CC12CC3C(C13)C2C#C       2.56160    1.625470    1.322560   0.8570   84.72 -0.2440  0.0458  0.2899  1047.9719  0.158685 -348.676657 -348.668629 -348.667685 -348.708738  32.388 -1915.771799 -1927.622307 -1938.291215 -1786.904041
71171    gdb_71172             CC12CC3C(C13)C2C#N       2.56084    1.645780    1.334790   4.3159   79.18 -0.2676  0.0254  0.2931  1020.0613  0.148472 -364.785500 -364.777839 -364.776895 -364.817411  30.268 -1835.467590 -1846.659213 -1856.735125 -1712.870529
71172    gdb_71173             CC12CC3C(C1C#C)N23       2.65875    1.608900    1.332960   1.2206   80.69 -0.2479  0.0372  0.2851  1027.5486  0.147219 -364.728270 -364.720336 -364.719391 -364.760365  31.415 -1799.555250 -1810.575563 -1820.650848 -1677.073651
71173    gdb_71174             CC12CC3C(C1C#N)N23       2.65810    1.627910    1.345010   2.4479   75.40 -0.2652  0.0157  0.2810   999.8440  0.136929 -380.835686 -380.828112 -380.827168 -380.867609  29.340 -1718.355585 -1728.712621 -1738.195537 -1602.143429
71174    gdb_71175               CC12CC3C1N3C2C#C       2.56953    1.675490    1.348670   2.0523   80.99 -0.2353  0.0290  0.2642  1019.1341  0.146922 -364.714067 -364.706154 -364.705210 -364.746085  31.492 -1790.642740 -1801.676230 -1811.752142 -1668.112822
71175    gdb_71176               CC12CC3C1N3C2C#N       2.56902    1.696620    1.361650   4.6059   75.50 -0.2577  0.0075  0.2652   991.7770  0.136601 -380.820755 -380.813193 -380.812249 -380.852607  29.447 -1708.986249 -1719.350815 -1728.833731 -1592.729539
71176    gdb_71177             CC12CN3C(C13)C2C#C       2.60219    1.646460    1.320520   1.8586   80.85 -0.2381  0.0372  0.2754  1027.4661  0.147015 -364.714010 -364.706103 -364.705159 -364.746050  31.450 -1790.606972 -1801.644227 -1811.720139 -1668.090859
71177    gdb_71178             CC12CN3C(C13)C2C#N       2.60232    1.665840    1.331430   4.2353   75.42 -0.2560  0.0160  0.2720  1000.2993  0.136733 -380.821470 -380.813923 -380.812978 -380.853340  29.368 -1709.434917 -1719.808896 -1729.291185 -1593.189503
71178    gdb_71179             CC12NC3C(C13)C2C#N       2.64734    1.658540    1.343900   5.5688   75.85 -0.2309  0.0257  0.2566   997.2471  0.136907 -380.816913 -380.809368 -380.808424 -380.848746  29.628 -1706.575359 -1716.950593 -1726.433509 -1590.306726
71179    gdb_71180             CC12OC3C(C13)C2C#C       2.69748    1.661330    1.350350   1.8668   77.43 -0.2326  0.0398  0.2724  1001.1319  0.134142 -384.592609 -384.584744 -384.583800 -384.624668  31.107 -1726.697690 -1736.872748 -1746.355664 -1610.931065
71180    gdb_71181             CC12OC3C(C13)C2C#N       2.69982    1.682480    1.362360   5.1553   72.00 -0.2530  0.0183  0.2713   973.5971  0.123919 -400.700690 -400.693208 -400.692263 -400.732539  28.985 -1645.915319 -1655.441533 -1664.330826 -1536.394291
71181    gdb_71182               NC12CC3C1N3C2C#N       2.61967    1.705070    1.376310   4.4197   72.01 -0.2455  0.0042  0.2496   963.4040  0.125514 -396.865013 -396.857488 -396.856543 -396.896916  29.164 -1588.154370 -1597.652974 -1606.542267 -1478.307038
71182    gdb_71183             NC12CN3C(C13)C2C#N       2.66032    1.672740    1.346650   3.5858   71.87 -0.2443  0.0126  0.2569   971.5943  0.125733 -396.866376 -396.858921 -396.857977 -396.898177  29.041 -1589.009665 -1598.552195 -1607.442115 -1479.098326
71183    gdb_71184             OC12CC3C(C13)C2C#C       2.64999    1.622240    1.337800   0.6505   77.32 -0.2386  0.0401  0.2787  1002.4393  0.134936 -384.601945 -384.594133 -384.593189 -384.633886  31.299 -1732.556114 -1742.764430 -1752.247346 -1616.715443
71184    gdb_71185             OC12CC3C(C13)C2C#N       2.64934    1.642120    1.351090   3.2373   71.96 -0.2618  0.0211  0.2829   974.4857  0.124682 -400.710488 -400.703039 -400.702094 -400.742262  29.184 -1652.063652 -1661.610574 -1670.499867 -1542.495561
71185    gdb_71186               OC12CC3C1N3C2C#C       2.66120    1.667740    1.363270   2.1485   73.77 -0.2305  0.0236  0.2542   974.1768  0.123079 -400.638607 -400.630855 -400.629911 -400.670583  30.441 -1606.957678 -1616.314464 -1625.204384 -1497.516343
71186    gdb_71187               OC12CC3C1N3C2C#N       2.66022    1.689960    1.378260   3.7674   68.41 -0.2539  0.0030  0.2568   946.3267  0.112749 -416.744996 -416.737597 -416.736652 -416.776812  28.376 -1525.113561 -1533.802678 -1542.098975 -1421.949199
71187    gdb_71188             OC12CN3C(C13)C2C#C       2.69334    1.642810    1.337050   1.6756   73.64 -0.2324  0.0299  0.2622   981.7347  0.123213 -400.638436 -400.630732 -400.629788 -400.670366  30.364 -1606.850374 -1616.237281 -1625.127201 -1497.380174
71188    gdb_71189             OC12CN3C(C13)C2C#N       2.69374    1.660860    1.348820   2.8869   68.40 -0.2515  0.0102  0.2617   954.7798  0.112924 -416.745449 -416.738126 -416.737182 -416.777162  28.269 -1525.397823 -1534.134631 -1542.431555 -1422.168827
71189    gdb_71190             CC12CC3C(C13)C2C=O       2.49453    1.689840    1.375920   2.5883   78.67 -0.2374 -0.0204  0.2169  1018.1876  0.158455 -385.851895 -385.843859 -385.842915 -385.884445  31.254 -1889.059369 -1900.904229 -1911.573137 -1760.229888
71190    gdb_71191             CC12CC3C(C13)N2C=O       2.66818    1.638120    1.293610   4.2012   76.92 -0.2304  0.0181  0.2485  1027.6796  0.147457 -401.913351 -401.905579 -401.904635 -401.945537  30.233 -1779.019390 -1790.140732 -1800.216644 -1656.338871
71191    gdb_71192             CC12CC3C(C1C=O)N23       2.54429    1.690950    1.398500   1.1549   74.96 -0.2390 -0.0297  0.2093   994.8273  0.147048 -401.903519 -401.895574 -401.894630 -401.936077  30.278 -1772.849722 -1783.862505 -1793.938417 -1650.402636
71192    gdb_71193               CC12CC3C1N3C2C=O       2.56942    1.706660    1.384650   3.7786   75.32 -0.2428 -0.0294  0.2135   997.3017  0.146731 -401.888687 -401.880766 -401.879821 -401.921136  30.330 -1763.542508 -1774.570352 -1784.645636 -1641.027024
71193    gdb_71194             CC12CN3C(C13)C2C=O       2.53743    1.711570    1.379020   2.5705   74.80 -0.2374 -0.0295  0.2079   996.0375  0.146826 -401.889107 -401.881200 -401.880256 -401.921561  30.323 -1763.806062 -1774.842691 -1784.918603 -1641.293715
71194    gdb_71195             CC12OC3C(C13)C2C=O       2.74889    1.525040    1.248290   3.3951   71.76 -0.2356 -0.0275  0.2081  1037.5493  0.134177 -421.769699 -421.761793 -421.760848 -421.802543  30.015 -1701.147406 -1711.296109 -1720.778398 -1585.617352
71195    gdb_71196             OC12CC3C(C13)C2C=O       2.64176    1.693060    1.390160   2.1936   71.14 -0.2402 -0.0300  0.2102   968.8673  0.134869 -421.777939 -421.770207 -421.769263 -421.810345  29.996 -1706.318080 -1716.575970 -1726.058886 -1590.513177
71196    gdb_71197               OC12CC3C1N3C2C=O       2.60021    1.742740    1.412300   3.8533   68.08 -0.2444 -0.0304  0.2140   945.2625  0.123219 -437.814473 -437.806873 -437.805929 -437.846653  29.070 -1580.639323 -1590.090863 -1598.980783 -1471.069976
71197    gdb_71198             OC12CN3C(C13)C2C=O       2.69214    1.713010    1.394530   1.8036   67.37 -0.2350 -0.0395  0.1956   946.5361  0.123156 -437.814272 -437.806660 -437.805716 -437.846614  29.074 -1580.513193 -1589.957204 -1598.847124 -1471.045503
71198    gdb_71199             CC12CC3C(C=CC1)C23       2.59463    1.947840    1.421680   0.3644   86.39 -0.2223  0.0256  0.2479   998.3149  0.184845 -349.948512 -349.941149 -349.940205 -349.979541  31.393 -2086.020639 -2100.065545 -2111.920445 -1943.121779
71199    gdb_71200             CC12CC3C(N=CO1)C23       2.73629    2.077200    1.517560   2.2854   74.39 -0.2361  0.0205  0.2566   911.1475  0.149754 -401.939563 -401.932668 -401.931723 -401.970301  28.681 -1795.467656 -1807.139324 -1817.214608 -1671.878504
71200    gdb_71201             CC12CC=CC3C(O1)C23       2.75759    1.993410    1.459410   1.5384   79.28 -0.2163  0.0230  0.2394   949.5903  0.160449 -385.870721 -385.863534 -385.862590 -385.901691  30.080 -1900.872853 -1913.250468 -1923.919376 -1771.051909
71201    gdb_71202             CC12CN3C(C=CC1)C23       2.63447    1.986770    1.429530   1.8850   82.50 -0.2171  0.0074  0.2245   974.8980  0.173211 -365.985175 -365.977917 -365.976973 -366.016156  30.547 -1960.422830 -1973.644444 -1984.906348 -1823.871224
71202    gdb_71203             OC12CC3C(C=CC1)C23       2.61805    1.990090    1.442600   1.0460   79.24 -0.2281  0.0206  0.2487   948.9768  0.161129 -385.874974 -385.867855 -385.866911 -385.905808  30.294 -1903.541649 -1915.961935 -1926.630843 -1773.635363
71203    gdb_71204             OC12CN3C(C=CC1)C23       2.65502    2.031400    1.451020   2.5959   75.38 -0.2182  0.0021  0.2203   925.7034  0.149358 -401.910460 -401.903425 -401.902481 -401.941265  29.512 -1777.205262 -1788.789078 -1798.864990 -1653.658152
71204    gdb_71205             CC12CC3C(CC13)C2=O       2.35031    2.010150    1.611890   2.9765   78.63 -0.2279 -0.0021  0.2258   941.4419  0.160643 -385.882862 -385.875500 -385.874556 -385.914294  29.823 -1908.491440 -1920.759241 -1931.428149 -1778.960405
71205    gdb_71206             CC12CC3C(CN13)C2=O       2.35443    2.085410    1.658220   1.9098   74.95 -0.2196 -0.0133  0.2064   910.6879  0.148822 -401.917080 -401.909821 -401.908877 -401.948447  29.088 -1781.359372 -1792.802626 -1802.878538 -1658.164922
71206    gdb_71207             CC12CC3C(OC13)C2=O       2.38576    2.034570    1.638400   3.2689   70.93 -0.2267 -0.0183  0.2084   903.1291  0.136442 -421.796731 -421.789559 -421.788615 -421.828086  28.475 -1718.110229 -1728.719524 -1738.202440 -1601.645814
71207    gdb_71208             CC12CN3C(CC13)C2=O       2.41243    2.029220    1.616380   2.1021   74.85 -0.2193 -0.0142  0.2052   919.8032  0.148885 -401.915259 -401.907977 -401.907033 -401.946697  29.044 -1780.216678 -1791.645499 -1801.721411 -1657.066781
71208    gdb_71209             CC12NC3C(NC13)C2=O       2.39906    2.067140    1.626900   1.1814   71.62 -0.2176 -0.0222  0.1954   897.9321  0.137949 -417.961701 -417.954589 -417.953645 -417.993022  28.308 -1660.755279 -1671.401597 -1680.884513 -1543.909338
71209    gdb_71210             CC12NC3C(OC13)C2=O       2.41649    2.074020    1.643700   2.1842   67.64 -0.2224 -0.0283  0.1941   880.9915  0.124985 -437.836825 -437.829794 -437.828850 -437.868084  27.749 -1594.665404 -1604.473997 -1613.363917 -1484.518122
71210    gdb_71211             CC12OC3C(CC13)C2=O       2.39856    2.091470    1.617960   3.1961   71.07 -0.2259 -0.0160  0.2099   901.7721  0.136330 -421.801586 -421.794418 -421.793474 -421.832924  28.557 -1721.156786 -1731.768590 -1741.251506 -1604.681703
71211    gdb_71212             CC12OC3C(NC13)C2=O       2.41698    2.111380    1.626570   2.2570   67.67 -0.2216 -0.0275  0.1941   880.7760  0.125003 -437.838856 -437.831815 -437.830871 -437.870141  27.742 -1595.939875 -1605.742193 -1614.632113 -1485.808908
71212    gdb_71213             CC12OC3C(OC13)C2=O       2.43475    2.117700    1.641860   2.5559   63.81 -0.2288 -0.0350  0.1938   864.2190  0.111931 -457.713158 -457.706179 -457.705235 -457.744415  27.225 -1529.334187 -1538.286858 -1546.583782 -1425.923214
71213    gdb_71214             OC12CC3C(CC13)C2=O       2.43934    2.055220    1.639560   2.5598   71.37 -0.2418 -0.0147  0.2271   888.7746  0.137448 -421.809569 -421.802728 -421.801784 -421.840417  28.248 -1726.166190 -1736.983190 -1746.466106 -1609.383627
71214    gdb_71215             OC12CC3C(NC13)C2=O       2.45989    2.071690    1.650840   1.4171   67.71 -0.2290 -0.0253  0.2037   867.4926  0.126137 -437.846388 -437.839656 -437.838712 -437.877200  27.481 -1600.666272 -1610.662491 -1619.552411 -1490.238494
71215    gdb_71216             OC12CC3C(OC13)C2=O       2.47270    2.080870    1.662720   2.6239   63.67 -0.2366 -0.0314  0.2052   851.8275  0.113084 -457.721117 -457.714415 -457.713471 -457.751927  27.025 -1534.328531 -1543.455022 -1551.751946 -1430.637061
71216    gdb_71217             OC12CN3C(CC13)C2=O       2.51028    2.067360    1.646360   1.1997   67.87 -0.2313 -0.0270  0.2043   867.2109  0.125758 -437.842311 -437.835588 -437.834644 -437.873094  27.396 -1598.107918 -1608.109784 -1616.999704 -1487.661942
71217    gdb_71218             CC12CC3C(CC13)C=C2       2.76327    1.805710    1.640610   0.2056   86.42 -0.2273  0.0218  0.2491   963.0710  0.184968 -349.933107 -349.926028 -349.925084 -349.963814  30.782 -2076.353862 -2090.576981 -2102.431881 -1933.252945
71218    gdb_71219             CC12CC3C(CN13)C=C2       2.80619    1.874060    1.695730   1.2485   82.79 -0.2129  0.0107  0.2236   928.3144  0.173175 -365.969441 -365.962451 -365.961507 -366.000100  30.070 -1950.549603 -1963.939390 -1975.201294 -1813.795939
71219    gdb_71220             CC12CC3C(OC13)C=C2       2.82411    1.842620    1.674440   1.6009   78.70 -0.2308  0.0040  0.2349   920.2802  0.160801 -385.854624 -385.847711 -385.846766 -385.885299  29.418 -1890.771841 -1903.321393 -1913.989674 -1760.765781
71220    gdb_71221             CC12CN3C(CC13)C=C2       2.83907    1.837510    1.657120   1.4282   82.60 -0.2119  0.0098  0.2217   937.9794  0.173250 -365.967378 -365.960377 -365.959433 -365.998069  30.024 -1949.255052 -1962.637936 -1973.899841 -1812.521468
71221    gdb_71222             CC12NC3C(OC13)C=C2       2.89791    1.873460    1.688540   1.4878   75.52 -0.2287 -0.0041  0.2245   895.4370  0.149490 -401.901129 -401.894367 -401.893423 -401.931699  28.672 -1771.349975 -1783.105102 -1793.181014 -1647.655401
71222    gdb_71223             CC12OC3C(CC13)C=C2       2.89496    1.863590    1.666350   1.4942   78.92 -0.2314  0.0074  0.2388   917.5394  0.160750 -385.859355 -385.852462 -385.851518 -385.889977  29.472 -1893.740586 -1906.302689 -1916.971597 -1763.701268
71223    gdb_71224             CC12OC3C(NC13)C=C2       2.94272    1.882820    1.680800   1.4969   75.53 -0.2271 -0.0029  0.2242   893.9156  0.149490 -401.903157 -401.896383 -401.895439 -401.933739  28.680 -1772.622564 -1784.370160 -1794.446072 -1648.935520
71224    gdb_71225             CC12OC3C(OC13)C=C2       2.96444    1.897640    1.698390   0.3884   71.48 -0.2382 -0.0093  0.2290   875.7325  0.136493 -421.779924 -421.773220 -421.772276 -421.810485  28.074 -1707.563686 -1718.466654 -1727.949570 -1590.601028
71225    gdb_71226             OC12CC3C(CC13)C=C2       2.79323    1.841400    1.670620   1.2137   78.89 -0.2311  0.0159  0.2470   912.4048  0.161105 -385.858644 -385.851754 -385.850810 -385.889225  29.786 -1893.294427 -1905.858412 -1916.527320 -1763.229381
71226    gdb_71227             OC12CC3C(OC13)C=C2       2.85777    1.879940    1.704850   2.5831   71.26 -0.2369 -0.0017  0.2351   870.0973  0.136912 -421.779026 -421.772309 -421.771365 -421.809572  28.397 -1707.000183 -1717.894994 -1727.377910 -1590.028112
71227    gdb_71228             OC12CN3C(CC13)C=C2       2.86339    1.875290    1.689430   2.0559   75.31 -0.2149  0.0028  0.2177   887.2807  0.149365 -401.892699 -401.885877 -401.884933 -401.923279  29.027 -1766.060075 -1777.777550 -1787.853462 -1642.371776
71228    gdb_71229              CC12CC3C(CC1)OC23       2.68838    1.780260    1.629470   1.5657   80.33 -0.2284  0.0869  0.3154   966.5890  0.185081 -387.074515 -387.067319 -387.066375 -387.105449  30.618 -2028.412802 -2042.561875 -2054.416775 -1885.198306
71229    gdb_71230              CC12CC3C(CC13)CC2       2.61502    1.743220    1.590740   0.0607   87.97 -0.2585  0.0875  0.3460  1012.3863  0.209089 -351.148992 -351.141612 -351.140668 -351.179977  32.053 -2211.481023 -2227.292367 -2240.333259 -2055.183591
71230    gdb_71231              CC12CC3C(CC13)CO2       2.68903    1.821940    1.674110   1.2240   81.19 -0.2347  0.0871  0.3218   954.9319  0.184858 -387.071193 -387.064042 -387.063097 -387.102043  30.645 -2026.328217 -2040.505528 -2052.359801 -1883.061010
71231    gdb_71232              CC12CC3C(CC13)OC2       2.69192    1.792420    1.647280   1.4054   80.96 -0.2358  0.0889  0.3247   960.9438  0.185036 -387.067763 -387.060607 -387.059663 -387.098637  30.572 -2024.175862 -2038.350035 -2050.204935 -1880.923715
71232    gdb_71233              CC12CC3C(CN13)OC2       2.73952    1.851790    1.695530   0.3228   77.39 -0.2154  0.0844  0.2998   927.9690  0.173203 -403.103666 -403.096607 -403.095663 -403.134487  29.864 -1898.101146 -1911.447007 -1922.708911 -1761.193115
71233    gdb_71234              CC12CC3C(CO1)OC23       2.75886    1.858640    1.700460   2.0771   73.76 -0.2244  0.0751  0.2995   913.6170  0.160663 -422.991660 -422.984683 -422.983739 -423.022473  29.217 -1840.087311 -1852.596076 -1863.264984 -1709.911824
71234    gdb_71235                CC12CCC3CC1C3O2       2.74019    1.802240    1.623510   1.4768   80.46 -0.2298  0.0893  0.3190   963.8014  0.185019 -387.078624 -387.071424 -387.070479 -387.109558  30.681 -2030.991237 -2045.137800 -2056.992072 -1887.776740
71235    gdb_71236                CC12CCC3OC1C3O2       2.81702    1.836050    1.662410   0.3264   73.11 -0.2366  0.0694  0.3060   919.2132  0.160799 -423.002382 -422.995362 -422.994417 -423.033265  29.281 -1846.815463 -1859.297244 -1869.965525 -1716.683901
71236    gdb_71237              CC12CN3C(CC13)CO2       2.76126    1.851130    1.689330   0.4045   77.40 -0.2139  0.0855  0.2994   930.3488  0.173186 -403.105016 -403.097955 -403.097011 -403.135845  29.858 -1898.948283 -1912.292889 -1923.554793 -1762.045272
71237    gdb_71238                CC12COC3CC1C3O2       2.82013    1.847280    1.667990   2.2426   73.63 -0.2249  0.0755  0.3005   916.8178  0.160734 -422.992228 -422.985236 -422.984292 -423.023067  29.239 -1840.443736 -1852.943088 -1863.611996 -1710.284565
71238    gdb_71239              OC12CC3C(CC1)OC23       2.71690    1.815020    1.658400   2.5305   73.03 -0.2339  0.0744  0.3083   915.9261  0.161317 -423.000893 -422.993918 -422.992973 -423.031656  29.555 -1845.881102 -1858.391121 -1869.059402 -1715.674239
71239    gdb_71240              OC12CC3C(CC13)CC2       2.64215    1.776340    1.619100   1.3724   80.66 -0.2465  0.0797  0.3262   961.1639  0.185413 -387.076570 -387.069428 -387.068484 -387.107365  30.964 -2029.702333 -2043.885292 -2055.740192 -1886.400613
71240    gdb_71241              OC12CC3C(CC13)OC2       2.71970    1.826270    1.676390   0.6571   73.70 -0.2378  0.0673  0.3051   910.6462  0.161323 -422.993304 -422.986406 -422.985462 -423.023949  29.484 -1841.118936 -1853.677274 -1864.346182 -1710.838028
71241    gdb_71242              OC12CN3C(CC13)CC2       2.70824    1.808130    1.636790   2.4002   77.05 -0.2089  0.0729  0.2818   935.5764  0.173845 -403.111585 -403.104537 -403.103593 -403.142363  30.112 -1903.070390 -1916.423154 -1927.685058 -1766.135376
71242    gdb_71243              CC12CC3C(C1)OC23C       2.20668    2.021450    1.620740   1.5125   81.27 -0.2306  0.0842  0.3148   979.7599  0.183052 -387.067313 -387.059406 -387.058462 -387.098966  32.546 -2023.893483 -2037.596397 -2049.451297 -1881.130165
71243    gdb_71244              CC12CC3C(CC13C)C2       2.14991    1.999770    1.583940   0.1702   88.86 -0.2572  0.0863  0.3435  1022.0217  0.207254 -351.140914 -351.132851 -351.131907 -351.172587  33.823 -2206.412005 -2221.794761 -2234.835653 -2050.546300
71244    gdb_71245              CC12CC3C(CC13C)O2       2.16697    2.070090    1.643840   1.5353   81.78 -0.2339  0.0861  0.3200   975.3361  0.182755 -387.065984 -387.058038 -387.057094 -387.097668  32.683 -2023.059523 -2036.737964 -2048.592864 -1880.315658
71245    gdb_71246              CC12CC3C(CC13O)C2       2.20994    2.016830    1.620160   1.2947   81.50 -0.2460  0.0717  0.3178   972.5362  0.183690 -387.067280 -387.059455 -387.058511 -387.098758  32.690 -2023.872775 -2037.627145 -2049.482045 -1880.999643
71246    gdb_71247              CC12CC3C(CC13O)O2       2.22658    2.097260    1.685920   2.1292   74.60 -0.2359  0.0709  0.3068   924.8713  0.159415 -422.991401 -422.983821 -422.982877 -423.022716  31.373 -1839.924786 -1852.055163 -1862.724071 -1710.064309
71247    gdb_71248              CC12CC3CC1(C)C3O2       2.22316    2.064720    1.584910   1.5117   81.38 -0.2347  0.0891  0.3238   981.8983  0.183102 -387.067985 -387.060097 -387.059153 -387.099605  32.520 -2024.315169 -2038.030005 -2049.884905 -1881.531143
71248    gdb_71249              CC12CC3CC1(O)C3O2       2.29102    2.083580    1.619990   2.1861   74.18 -0.2317  0.0707  0.3024   932.7042  0.159438 -422.992492 -422.984869 -422.983925 -423.023883  31.383 -1840.609399 -1852.712792 -1863.381700 -1710.796612
71249    gdb_71250              CC12CC3CC1(O)CC23       2.17975    2.048100    1.620170   1.1306   81.56 -0.2452  0.0773  0.3225   971.4300  0.183536 -387.066901 -387.058994 -387.058049 -387.098531  32.776 -2023.634949 -2037.337863 -2049.192135 -1880.857199
71250    gdb_71251              CC12CC3CC1(O)CN23       2.22545    2.088150    1.637430   1.8648   77.78 -0.2208  0.0707  0.2915   946.2751  0.171910 -403.103312 -403.095497 -403.094553 -403.134927  32.009 -1897.879008 -1910.750472 -1922.012376 -1761.469219
71251    gdb_71252              CC12CC3N(CC13O)C2       2.23938    2.042740    1.624250   2.2112   77.80 -0.2178  0.0548  0.2726   951.4260  0.171874 -403.093202 -403.085390 -403.084446 -403.124807  31.979 -1891.534892 -1904.408239 -1915.670143 -1755.118828
71252    gdb_71253              CC12CC3NC1(C)C3O2       2.24943    2.080380    1.607060   0.9801   77.86 -0.2239  0.0790  0.3029   958.6370  0.171498 -403.106047 -403.098240 -403.097296 -403.137645  31.953 -1899.595245 -1912.471729 -1923.733634 -1763.174788
71253    gdb_71254              CC12CC3OC1(C)C3N2       2.24978    2.046480    1.613090   1.3796   77.73 -0.2243  0.0733  0.2977   959.9766  0.171596 -403.105503 -403.097688 -403.096744 -403.137134  31.905 -1899.253880 -1912.125345 -1923.387249 -1762.854131
71254    gdb_71255              CC12CC3OC1(C)C3O2       2.28354    2.075170    1.615320   0.5261   74.10 -0.2365  0.0792  0.3157   942.1303  0.158664 -422.992425 -422.984658 -422.983714 -423.024088  31.294 -1840.567356 -1852.580388 -1863.249296 -1710.925251
71255    gdb_71256              CC12CN3C(CC13C)C2       2.20823    2.032260    1.600350   1.6196   84.92 -0.2200  0.0828  0.3028   996.5110  0.195653 -367.177532 -367.169575 -367.168631 -367.209164  33.058 -2080.785959 -2095.346050 -2107.793946 -1931.271899
71256    gdb_71257              CC12CN3CC1(O)CC23       2.22169    2.072130    1.628380   1.2958   77.68 -0.2130  0.0670  0.2800   948.7591  0.171972 -403.092646 -403.084849 -403.083905 -403.124232  31.950 -1891.185997 -1904.068756 -1915.330660 -1754.758010
71257    gdb_71258              CC12OC3CC1(O)CC23       2.22808    2.078980    1.657220   2.2875   73.97 -0.2330  0.0707  0.3036   929.5705  0.159326 -422.991774 -422.984022 -422.983078 -423.023402  31.471 -1840.158847 -1852.181292 -1862.850200 -1710.494780
71258    gdb_71259              OC12CC3C(CC13O)C2       2.25351    2.065260    1.664490   2.3641   74.03 -0.2457  0.0670  0.3127   919.9223  0.160547 -422.995664 -422.988280 -422.987335 -423.026725  31.221 -1842.599857 -1854.853226 -1865.521506 -1712.579993
71259    gdb_71260              OC12CC3N(CC13O)C2       2.33947    2.070910    1.678210   2.5015   70.35 -0.2210  0.0559  0.2769   894.6364  0.148740 -439.020646 -439.013212 -439.012268 -439.052003  30.456 -1709.672116 -1721.004928 -1731.080840 -1586.215368
71260    gdb_71261             CC12CC3C(CC1=O)C23       2.48411    1.993840    1.403830   2.8736   77.92 -0.2322 -0.0078  0.2244   973.6654  0.160260 -385.898714 -385.891171 -385.890227 -385.930356  30.488 -1918.438713 -1930.592934 -1941.261842 -1789.039454
71261    gdb_71262             CC12CC3C(CC1=O)N23       2.50735    2.041520    1.439100   2.4806   74.46 -0.2401 -0.0215  0.2186   945.3562  0.148410 -401.943124 -401.935636 -401.934692 -401.974799  29.730 -1797.702216 -1809.001770 -1819.077682 -1674.701039
71262    gdb_71263             CC12CC3C(NC1=O)C23       2.53261    2.036660    1.448720   3.6434   74.56 -0.2296  0.0298  0.2594   940.6034  0.149294 -401.963003 -401.955613 -401.954669 -401.994362  29.951 -1810.176467 -1821.537518 -1831.613430 -1686.976998
71263    gdb_71264             CC12CC3C(OC1=N)C23       2.53572    2.076800    1.453190   2.8492   75.62 -0.2448  0.0275  0.2724   939.2337  0.149306 -401.939152 -401.931949 -401.931005 -401.970384  29.344 -1795.209750 -1806.688145 -1816.764057 -1671.930587
71264    gdb_71265             CC12CC3C(OC1=O)C23       2.54658    2.083590    1.464490   4.2412   70.39 -0.2601  0.0112  0.2712   919.4818  0.137118 -421.840948 -421.833872 -421.832928 -421.872135  28.398 -1745.856795 -1756.526330 -1766.009246 -1629.286958
71265    gdb_71266               CC12CC3C1N3CC2=O       2.53454    2.016400    1.427540   2.3234   74.37 -0.2335 -0.0162  0.2173   947.2736  0.148423 -401.934721 -401.927309 -401.926365 -401.966273  29.593 -1792.429258 -1803.776503 -1813.852415 -1669.350898
71266    gdb_71267             CC12CN3C(CC1=O)C23       2.54486    2.006230    1.404000   1.2346   74.08 -0.2346 -0.0178  0.2168   952.5942  0.148496 -401.934104 -401.926657 -401.925712 -401.965730  29.653 -1792.042085 -1803.367367 -1813.442652 -1669.010160
71267    gdb_71268             CC12NC3C(OC1=N)C23       2.56667    2.139050    1.473280   3.5527   72.15 -0.2263  0.0201  0.2464   912.9995  0.137572 -417.968081 -417.960992 -417.960048 -417.999207  28.799 -1664.758787 -1675.419537 -1684.902453 -1547.790482
71268    gdb_71269             CC12NC3C(OC1=O)C23       2.57359    2.148640    1.485070   5.0833   66.91 -0.2354  0.0052  0.2405   893.4103  0.125365 -437.869245 -437.862288 -437.861344 -437.900309  27.874 -1615.009246 -1624.864274 -1633.754194 -1504.739599
71269    gdb_71270             CC12OC3C(CC1=O)C23       2.53364    2.100880    1.441140   3.3724   70.91 -0.2350 -0.0210  0.2140   924.9823  0.135812 -421.815504 -421.808149 -421.807204 -421.847085  29.169 -1729.890456 -1740.384916 -1749.867205 -1613.567857
71270    gdb_71271             CC12OC3C(NC1=O)C23       2.58172    2.149720    1.485310   4.0737   67.69 -0.2269  0.0103  0.2371   892.7860  0.124991 -437.877548 -437.870455 -437.869511 -437.908677  28.459 -1620.219453 -1629.989140 -1638.879060 -1509.990594
71271    gdb_71272             CC12OC3C(OC1=N)C23       2.58539    2.187920    1.490400   3.2857   68.78 -0.2372  0.0069  0.2441   891.7102  0.124733 -437.852459 -437.845469 -437.844525 -437.883554  28.043 -1604.475880 -1614.310201 -1623.200121 -1494.225686
71272    gdb_71273             CC12OC3C(OC1=O)C23       2.59096    2.199010    1.500940   4.5533   63.58 -0.2506 -0.0086  0.2420   872.5985  0.112584 -457.752825 -457.745973 -457.745029 -457.783865  27.071 -1554.225586 -1563.257951 -1571.554875 -1450.678444
71273    gdb_71274             OC12CC3C(CC1=O)C23       2.61674    2.006300    1.427680   2.6558   70.85 -0.2482 -0.0226  0.2256   922.6877  0.136977 -421.826689 -421.819678 -421.818734 -421.857774  28.852 -1736.909144 -1747.619468 -1757.102384 -1620.275301
71274    gdb_71275             OC12CC3C(NC1=O)C23       2.67863    2.042680    1.470870   3.6395   67.49 -0.2417  0.0198  0.2615   890.8320  0.125993 -437.890913 -437.884020 -437.883076 -437.921765  28.380 -1628.606111 -1638.501300 -1647.391220 -1518.203432
71275    gdb_71276             OC12CC3C(OC1=N)C23       2.67377    2.085460    1.479010   2.3556   68.58 -0.2537  0.0169  0.2706   888.8582  0.125896 -437.867098 -437.860373 -437.859429 -437.897837  27.850 -1613.661984 -1623.662595 -1632.552515 -1503.188397
71276    gdb_71277             OC12CC3C(OC1=O)C23       2.67586    2.095750    1.489840   3.2548   63.41 -0.2668 -0.0007  0.2661   869.7849  0.113711 -457.767020 -457.760404 -457.759460 -457.797729  26.907 -1563.133077 -1572.313533 -1580.610457 -1459.378229
71277    gdb_71278               OC12CC3C1N3CC2=O       2.67296    2.027070    1.452360   1.5199   67.40 -0.2447 -0.0312  0.2136   896.4529  0.125087 -437.861166 -437.854278 -437.853334 -437.892157  27.996 -1609.939600 -1619.837927 -1628.727847 -1499.624146
71278    gdb_71279             OC12CN3C(CC1=O)C23       2.68121    2.017980    1.429420   1.5648   67.11 -0.2396 -0.0331  0.2066   901.5596  0.125192 -437.861284 -437.854379 -437.853435 -437.892330  28.005 -1610.013646 -1619.901306 -1628.791226 -1499.732705
71279    gdb_71280             CC12CC3C(CC=C1)C23       2.59692    1.916710    1.398100   0.2983   86.34 -0.2303  0.0268  0.2571  1011.5081  0.184773 -349.943903 -349.936446 -349.935502 -349.975135  31.473 -2083.128450 -2097.114370 -2108.969270 -1940.356974
71280    gdb_71281             CC12CC3C(OC=N1)C23       2.75766    2.036560    1.498310   1.9500   74.28 -0.2434  0.0207  0.2641   918.5536  0.149662 -401.933750 -401.926813 -401.925869 -401.964582  28.716 -1791.819947 -1803.465259 -1813.541171 -1668.289780
71281    gdb_71282               CC12CC3C1N3CC=C2       2.66735    1.964440    1.436240   1.0716   82.96 -0.2316  0.0190  0.2507   976.9543  0.172648 -365.980251 -365.972888 -365.971944 -366.011405  30.757 -1957.332975 -1970.488702 -1981.750606 -1820.889928
71282    gdb_71283             CC12CN3C(CC=C1)C23       2.63608    1.970060    1.412860   1.5767   82.21 -0.2251  0.0165  0.2416   983.6820  0.173102 -365.981461 -365.974151 -365.973207 -366.012540  30.626 -1958.092261 -1971.281245 -1982.543149 -1821.602151
71283    gdb_71284             CC12OC3C(CC=C1)C23       2.75064    1.977850    1.442110   1.6344   79.02 -0.2179  0.0103  0.2283   958.4660  0.160318 -385.865329 -385.858058 -385.857114 -385.896459  30.187 -1897.489325 -1909.814229 -1920.483137 -1767.768782
71284    gdb_71285             OC12CC3C(CC=C1)C23       2.62170    1.955670    1.416940   1.2118   78.84 -0.2345  0.0215  0.2561   962.0675  0.160913 -385.868862 -385.861617 -385.860673 -385.899939  30.452 -1899.706314 -1912.047533 -1922.716441 -1769.952513
71285    gdb_71286               OC12CC3C1N3CC=C2       2.69081    2.006240    1.456230   2.0238   75.56 -0.2340  0.0135  0.2475   927.8312  0.148799 -401.904460 -401.897320 -401.896376 -401.935436  29.721 -1773.440208 -1784.958136 -1795.034048 -1650.000403
71286    gdb_71287             OC12CN3C(CC=C1)C23       2.65689    2.011430    1.432330   2.4390   74.78 -0.2241  0.0103  0.2344   934.5842  0.149101 -401.905353 -401.898230 -401.897286 -401.936302  29.672 -1774.000573 -1785.529169 -1795.605081 -1650.543825
71287    gdb_71288              CC12CC3C(CCC1)C23       2.48631    1.810630    1.368110   0.1398   88.17 -0.2423  0.0871  0.3295  1063.6241  0.208858 -351.150370 -351.142629 -351.141685 -351.181841  32.844 -2212.345730 -2227.930544 -2240.971436 -2056.353268
71288    gdb_71289              CC12CC3C(CCO1)C23       2.52162    1.929280    1.430160   1.1857   81.07 -0.2370  0.0878  0.3247  1002.8492  0.184782 -387.072329 -387.064830 -387.063886 -387.103639  31.421 -2027.041068 -2041.000005 -2052.854905 -1884.062515
71289    gdb_71290              CC12CC3C(COC1)C23       2.57085    1.877110    1.422660   1.4340   81.41 -0.2324  0.0910  0.3234  1004.3386  0.184804 -387.069607 -387.062094 -387.061150 -387.100904  31.286 -2025.332988 -2039.283141 -2051.138041 -1882.346277
71290    gdb_71291              CC12CC3C(COC1)N23       2.61739    1.922080    1.464490   0.5533   77.79 -0.2300  0.0891  0.3191   972.4129  0.173035 -403.113861 -403.106435 -403.105491 -403.145119  30.532 -1904.498600 -1917.614166 -1928.876070 -1767.864790
71291    gdb_71292              CC12CC3C(OCC1)C23       2.61794    1.827840    1.404150   1.4237   80.90 -0.2247  0.0852  0.3099  1010.5895  0.184816 -387.066259 -387.058757 -387.057813 -387.097615  31.324 -2023.232088 -2037.189143 -2049.044043 -1880.282400
71292    gdb_71293              CC12CC3C(OCO1)C23       2.65550    1.954260    1.473560   1.6796   73.59 -0.2357  0.0875  0.3232   949.6045  0.160781 -422.992916 -422.985675 -422.984731 -423.024107  29.830 -1840.875463 -1853.218565 -1863.887473 -1710.937174
71293    gdb_71294                CC12CC3C1N3CCC2       2.53884    1.853170    1.401220   1.1877   84.82 -0.2225  0.0863  0.3087  1030.8389  0.196820 -367.185685 -367.178035 -367.177091 -367.217098  32.125 -2085.902039 -2100.654776 -2113.102672 -1936.250556
71294    gdb_71295                CC12CC3C1N3CCO2       2.58130    1.966390    1.462940   0.9220   77.78 -0.2172  0.0922  0.3094   971.9030  0.172712 -403.106236 -403.098826 -403.097882 -403.137501  30.685 -1899.713844 -1912.839450 -1924.101354 -1763.084427
71295    gdb_71296              CC12CCCC3C(O1)C23       2.64445    1.868920    1.414730   1.4976   80.90 -0.2229  0.0856  0.3085  1007.5375  0.184558 -387.075386 -387.067859 -387.066915 -387.106697  31.492 -2028.959363 -2042.900730 -2054.755630 -1885.981437
71296    gdb_71297              CC12CCOC3C(O1)C23       2.78586    1.884080    1.452330   1.6597   73.65 -0.2150  0.0738  0.2888   955.8219  0.160420 -422.988518 -422.981226 -422.980282 -423.019695  30.027 -1838.115678 -1850.426777 -1861.095685 -1708.168604
71297    gdb_71298              CC12CN3C(CCC1)C23       2.51109    1.860880    1.372220   1.8469   84.25 -0.2211  0.0792  0.3003  1039.2816  0.197147 -367.187108 -367.179418 -367.178474 -367.218615  32.064 -2086.794985 -2101.522621 -2113.970517 -1937.202487
71298    gdb_71299              CC12CN3C(CCO1)C23       2.54968    1.980540    1.433950   0.9172   77.18 -0.2327  0.0815  0.3141   979.0272  0.173122 -403.108374 -403.100946 -403.100002 -403.139711  30.588 -1901.055458 -1914.169769 -1925.431673 -1764.471222
71299    gdb_71300              CC12CN3C(COC1)C23       2.60413    1.920890    1.426160   1.6647   77.57 -0.2292  0.0804  0.3096   981.1624  0.173065 -403.105853 -403.098413 -403.097469 -403.137155  30.488 -1899.473508 -1912.580289 -1923.842193 -1762.867309
71300    gdb_71301              CC12COCC3C(O1)C23       2.71452    1.926390    1.451180   2.5426   74.24 -0.2262  0.0833  0.3096   957.5574  0.160252 -422.987586 -422.980212 -422.979267 -423.018873  30.011 -1837.530840 -1849.790483 -1860.458763 -1707.652792
71301    gdb_71302              OC12CC3C(CCC1)C23       2.50664    1.846560    1.387650   1.2404   80.90 -0.2362  0.0788  0.3150  1013.1777  0.185243 -387.077123 -387.069643 -387.068699 -387.108377  31.709 -2030.049346 -2044.020206 -2055.875106 -1887.035652
71302    gdb_71303              OC12CC3C(COC1)C23       2.59133    1.914670    1.442740   0.3539   74.13 -0.2306  0.0712  0.3019   954.7062  0.161122 -422.994645 -422.987403 -422.986459 -423.025708  30.161 -1841.960426 -1854.302900 -1864.971808 -1711.941816
71303    gdb_71304              OC12CC3C(OCC1)C23       2.64343    1.863600    1.425110   1.5789   73.77 -0.2316  0.0744  0.3060   960.0322  0.161156 -422.992555 -422.985319 -422.984375 -423.023681  30.193 -1840.648932 -1852.995171 -1863.664079 -1710.669855
71304    gdb_71305                OC12CC3C1N3CCC2       2.55826    1.892050    1.422190   2.1534   77.58 -0.2247  0.0739  0.2986   980.5168  0.173174 -403.111643 -403.104254 -403.103310 -403.142837  30.994 -1903.106785 -1916.245569 -1927.507473 -1766.432815
71305    gdb_71306              OC12CN3C(CCC1)C23       2.52964    1.897430    1.391640   2.7155   77.04 -0.2195  0.0693  0.2887   989.3990  0.173321 -403.112785 -403.105316 -403.104371 -403.144117  31.031 -1903.823400 -1916.911983 -1928.173260 -1767.236026
71306    gdb_71307              OC12CN3C(COC1)C23       2.62202    1.960210    1.446990   1.5029   70.33 -0.2272  0.0612  0.2884   931.6652  0.149224 -439.029759 -439.022564 -439.021620 -439.060844  29.438 -1715.390605 -1726.873393 -1736.949305 -1591.763175
71307    gdb_71308             CC12CC3C1C(C#C)C23       3.27287    1.451890    1.157560   0.6041   86.51 -0.2530  0.0478  0.3008  1095.4301  0.158329 -348.651805 -348.643807 -348.642863 -348.683852  32.164 -1900.176946 -1912.046278 -1922.715186 -1771.287852
71308    gdb_71309             CC12CC3C1C(C#C)N23       3.37832    1.489500    1.191940   1.7531   83.30 -0.2311  0.0295  0.2606  1058.7034  0.146394 -364.684233 -364.676309 -364.675365 -364.716216  31.531 -1771.921636 -1782.948224 -1793.024136 -1649.369756
71309    gdb_71310             CC12CC3C1C(C#N)C23       3.27494    1.474440    1.172510   4.0077   80.83 -0.2968  0.0279  0.3247  1062.5455  0.148177 -364.760840 -364.753218 -364.752274 -364.792713  30.010 -1819.993218 -1831.209314 -1841.285226 -1697.372312
71310    gdb_71311             CC12CC3C1C(C#N)N23       3.37923    1.513270    1.207570   4.3458   77.58 -0.2531  0.0081  0.2612  1026.4611  0.136129 -380.791297 -380.783736 -380.782792 -380.823101  29.447 -1690.501088 -1700.866282 -1710.349198 -1574.214258
71311    gdb_71312             CC12CN3C1C(C#C)C23       3.25955    1.475990    1.163980   1.6782   82.45 -0.2358  0.0406  0.2764  1074.4104  0.146591 -364.682570 -364.674651 -364.673707 -364.714631  31.403 -1770.878089 -1781.907814 -1791.983726 -1648.375154
71312    gdb_71313             CC12CN3C1C(C#N)C23       3.26113    1.498730    1.178640   3.0244   76.93 -0.2520  0.0197  0.2717  1042.0536  0.136339 -380.790192 -380.782633 -380.781689 -380.822091  29.310 -1689.807691 -1700.174140 -1709.657056 -1573.580474
71313    gdb_71314             CC12OC3C1C(C#C)C23       3.34375    1.462440    1.169520   1.2161   78.18 -0.2326  0.0421  0.2747  1052.2245  0.133796 -384.568118 -384.560258 -384.559314 -384.600179  31.050 -1711.329367 -1721.507563 -1730.990479 -1595.563997
71314    gdb_71315             CC12OC3C1C(C#N)C23       3.34595    1.482970    1.183440   2.6430   72.83 -0.2508  0.0215  0.2723  1020.7037  0.123563 -400.676040 -400.668553 -400.667608 -400.707933  28.915 -1630.447222 -1639.970299 -1648.859591 -1520.953804
71315    gdb_71316             OC12CC3C1C(C#C)C23       3.42860    1.465460    1.181420   1.7857   79.12 -0.2445  0.0505  0.2950  1046.7934  0.134636 -384.577451 -384.569663 -384.568719 -384.609409  31.030 -1717.185909 -1727.409285 -1736.892201 -1601.355905
71316    gdb_71317             OC12CC3C1C(C#N)C23       3.45188    1.480650    1.194500   4.9337   73.62 -0.2735  0.0300  0.3035  1015.9158  0.124519 -400.686381 -400.679006 -400.678062 -400.718095  28.839 -1636.936293 -1646.529650 -1655.419570 -1527.330551
71317    gdb_71318             OC12CN3C1C(C#C)C23       3.41426    1.485020    1.185240   1.8225   75.45 -0.2506  0.0429  0.2935  1027.3454  0.122952 -400.610395 -400.602710 -400.601766 -400.642333  30.197 -1589.254394 -1598.653224 -1607.543144 -1479.789214
71318    gdb_71319             OC12CN3C1C(C#N)C23       3.43572    1.499390    1.197400   3.9303   70.11 -0.2699  0.0214  0.2913   997.2844  0.112729 -416.717771 -416.710476 -416.709532 -416.749485  28.076 -1508.029629 -1516.784007 -1525.080931 -1404.801261
71319    gdb_71320             CC12CC3C1C(C2)C3=O       3.69677    1.426420    1.257890   3.2783   79.07 -0.2336 -0.0135  0.2201  1045.9530  0.159884 -385.876068 -385.868545 -385.867601 -385.907711  30.331 -1904.228144 -1916.394916 -1927.063824 -1774.829513
71320    gdb_71321             CC12CC3C1C(O2)C3=O       3.84884    1.469180    1.298240   3.6756   72.09 -0.2292 -0.0283  0.2010   995.2931  0.135546 -421.796173 -421.788817 -421.787873 -421.827763  29.003 -1717.760079 -1728.253912 -1737.736828 -1601.443129
71321    gdb_71322             CC12CC3C1N(C2)C3=O       3.66280    1.512770    1.347030   4.1994   75.27 -0.2308 -0.0063  0.2246   991.1769  0.148750 -401.923599 -401.916320 -401.915376 -401.954991  29.123 -1785.450103 -1796.880807 -1806.956719 -1662.271341
71322    gdb_71323             CC12CC3N1C(C2)C3=O       3.77880    1.467600    1.289490   2.9387   75.37 -0.2440 -0.0286  0.2153  1012.5092  0.148196 -401.918159 -401.910753 -401.909809 -401.949718  29.506 -1782.036454 -1793.387464 -1803.463376 -1658.962486
71323    gdb_71324             CC12CN3C1C(N2)C3=O       3.71516    1.544160    1.383010   3.4127   72.41 -0.2219 -0.0142  0.2077   960.3905  0.137435 -417.964541 -417.957418 -417.956474 -417.995813  28.350 -1662.537405 -1673.176820 -1682.659736 -1545.660716
71324    gdb_71325             CC12CN3C1C(O2)C3=N       3.88001    1.527430    1.357610   3.1853   73.88 -0.2321 -0.0087  0.2234   972.6288  0.136551 -417.941681 -417.934473 -417.933529 -417.973012  28.704 -1648.192549 -1658.778626 -1668.261542 -1531.352883
71325    gdb_71326             CC12CN3C1C(O2)C3=O       3.81873    1.550830    1.388650   4.0693   68.60 -0.2345 -0.0256  0.2089   943.7446  0.124359 -437.839646 -437.832571 -437.831626 -437.870915  27.801 -1596.435607 -1606.216590 -1615.105882 -1486.294600
71326    gdb_71327             OC12CC3C1C(C2)C3=O       3.74631    1.445420    1.272440   2.6618   71.70 -0.2372 -0.0169  0.2204   991.7343  0.136014 -421.802035 -421.794671 -421.793726 -421.833617  29.337 -1721.438537 -1731.927350 -1741.409639 -1605.116566
71327    gdb_71328             OC12CC3C1N(C2)C3=O       3.70804    1.536050    1.364040   3.7027   68.00 -0.2349 -0.0109  0.2240   937.5058  0.124854 -437.848313 -437.841171 -437.840226 -437.879698  28.121 -1601.874227 -1611.613167 -1620.502459 -1491.806011
71328    gdb_71329             CC12CC3C1C(C=O)C23       3.05532    1.539480    1.208840   2.3386   80.69 -0.2454 -0.0245  0.2208  1061.1650  0.158228 -385.827499 -385.819466 -385.818522 -385.860045  30.962 -1873.750659 -1885.597402 -1896.266310 -1744.918669
71329    gdb_71330             CC12CC3C1C(C=O)N23       3.19143    1.523120    1.232440   1.9800   76.89 -0.2423 -0.0318  0.2105  1036.5681  0.146144 -401.859807 -401.851775 -401.850831 -401.892578  30.426 -1745.420049 -1756.378238 -1766.454150 -1623.106622
71330    gdb_71331             CC12CC3C1N(C=O)C23       3.22457    1.440570    1.187910   4.0507   78.35 -0.2301  0.0220  0.2521  1070.0161  0.147067 -401.883529 -401.875736 -401.874792 -401.915818  30.107 -1760.305817 -1771.413981 -1781.489893 -1637.689931
71331    gdb_71332             CC12CN3C1C(C=O)C23       3.04635    1.574380    1.217880   1.2577   76.77 -0.2384 -0.0339  0.2044  1037.8991  0.146502 -401.858024 -401.850069 -401.849125 -401.890575  30.229 -1744.301200 -1755.307708 -1765.383620 -1621.849721
71332    gdb_71333             CC12NC3C1N(C=O)C23       3.27917    1.432320    1.186280   2.6687   74.34 -0.2359  0.0155  0.2514  1051.7019  0.135484 -417.917561 -417.909860 -417.908915 -417.949865  29.463 -1633.057032 -1643.333747 -1652.816035 -1516.827932
71333    gdb_71334             CC12OC3C1C(C=O)C23       3.10036    1.593130    1.230290   2.3371   73.03 -0.2384 -0.0343  0.2040  1009.2170  0.133851 -421.744867 -421.737015 -421.736071 -421.777332  29.807 -1685.565103 -1695.747691 -1705.230607 -1569.797222
71334    gdb_71335             CC12OC3C1N(C=O)C23       3.32629    1.424800    1.185390   2.4860   70.22 -0.2423  0.0104  0.2526  1036.8232  0.122346 -437.795701 -437.788048 -437.787104 -437.828015  29.022 -1568.859724 -1578.278006 -1587.167926 -1459.374463
71335    gdb_71336             OC12CC3C1C(C=O)C23       3.49508    1.307420    1.082130   4.0881   73.74 -0.2370 -0.0184  0.2186  1104.9137  0.135039 -421.756086 -421.748428 -421.747484 -421.788311  29.746 -1692.605126 -1702.909451 -1712.392367 -1576.686644
71336    gdb_71337             OC12CC3C1N(C=O)C23       3.35386    1.466480    1.222030   3.9978   71.05 -0.2299  0.0213  0.2512  1015.0088  0.123491 -437.809324 -437.801794 -437.800850 -437.841428  28.889 -1577.408279 -1586.903745 -1595.793665 -1467.791242
71337    gdb_71338             OC12CN3C1C(C=O)C23       3.48587    1.325730    1.087680   3.8985   70.19 -0.2474 -0.0277  0.2198  1083.8028  0.123160 -437.787987 -437.780386 -437.779442 -437.820258  29.023 -1564.019119 -1573.470032 -1582.359952 -1454.506876
71338    gdb_71339            CC12CC3C1C1(CC1)C23       3.14685    1.531040    1.210130   0.2271   88.14 -0.2536  0.1013  0.3549  1103.0347  0.182502 -349.867373 -349.859533 -349.858589 -349.899167  32.288 -2035.105186 -2048.850770 -2060.705671 -1892.686371
71339    gdb_71340            CC12CC3C1C1(CC1)N23       3.20591    1.607590    1.264110   1.6229   84.49 -0.2294  0.0951  0.3246  1055.3555  0.170570 -365.904227 -365.896467 -365.895523 -365.935923  31.696 -1909.627231 -1922.533836 -1933.795740 -1773.524294
71340    gdb_71341            CC12CC3C1C1(CO1)C23       3.22172    1.570030    1.239250   1.5857   80.51 -0.2540  0.0933  0.3473  1049.2637  0.158854 -385.795133 -385.787602 -385.786658 -385.826737  30.505 -1853.440703 -1865.602455 -1876.271363 -1724.017599
71341    gdb_71342            CC12CN3C1C1(CC1)C23       3.15797    1.552300    1.217350   1.9052   84.53 -0.2224  0.0842  0.3066  1083.2200  0.170760 -365.897508 -365.889725 -365.888781 -365.929330  31.584 -1905.410998 -1918.303171 -1929.565075 -1769.387127
71342    gdb_71343            CC12CN3C1C1(CN1)C23       3.19483    1.574250    1.232930   1.7000   80.75 -0.2278  0.0667  0.2945  1053.8887  0.159683 -381.938968 -381.931375 -381.930431 -381.970651  30.606 -1782.823350 -1794.945569 -1805.614477 -1653.089629
71343    gdb_71344            CC12CN3C1C1(CO1)C23       3.22571    1.590920    1.244870   0.8553   76.87 -0.2346  0.0687  0.3034  1030.7936  0.147005 -401.822374 -401.814897 -401.813953 -401.854007  29.830 -1721.930504 -1733.236961 -1743.312873 -1598.902972
71344    gdb_71345            CC12OC3C1C1(CC1)C23       3.36697    1.484850    1.206540   1.7304   79.78 -0.2266  0.0944  0.3210  1071.7271  0.158045 -385.783204 -385.775523 -385.774579 -385.814967  31.162 -1845.955148 -1858.022774 -1868.691682 -1716.631818
71345    gdb_71346            CC12OC3C1C1(CN1)C23       3.40627    1.507680    1.223090   1.6896   76.05 -0.2275  0.0776  0.3051  1041.2158  0.146952 -401.825316 -401.817816 -401.816872 -401.856958  30.199 -1723.776636 -1735.068660 -1745.144572 -1600.754751
71346    gdb_71347            CC12OC3C1C1(CO1)C23       3.43852    1.525670    1.236050   1.3569   72.24 -0.2319  0.0852  0.3171  1017.0812  0.134288 -421.709238 -421.701860 -421.700916 -421.740810  29.420 -1663.207584 -1673.687612 -1683.170528 -1546.879338
71347    gdb_71348            OC12CC3C1C1(CC1)C23       3.27141    1.534890    1.225920   1.3485   80.71 -0.2449  0.0800  0.3250  1055.4919  0.159040 -385.793686 -385.786152 -385.785207 -385.825228  31.051 -1852.532697 -1864.692567 -1875.360847 -1723.070688
71348    gdb_71349            OC12CC3C1C1(CN1)C23       3.32812    1.560360    1.244540   1.7138   76.56 -0.2402  0.0702  0.3105  1022.4784  0.148127 -401.837893 -401.830595 -401.829651 -401.869305  29.980 -1731.668816 -1743.087598 -1753.163510 -1608.502605
71349    gdb_71350            OC12CC3C1C1(CO1)C23       3.37330    1.574170    1.256340   2.0132   72.72 -0.2530  0.0755  0.3285  1000.0189  0.135460 -421.722644 -421.715471 -421.714527 -421.753974  29.200 -1671.619970 -1682.228637 -1691.711553 -1555.139867
71350    gdb_71351            OC12CN3C1C1(CC1)C23       3.28720    1.553820    1.232630   1.7000   77.47 -0.2381  0.0714  0.3096  1035.6579  0.147306 -401.826346 -401.818874 -401.817930 -401.857907  30.299 -1724.422970 -1735.732565 -1745.808477 -1601.350257
71351    gdb_71352            OC12CN3C1C1(CN1)C23       3.34812    1.570640    1.246090   1.3961   73.29 -0.2433  0.0545  0.2978  1006.0237  0.136314 -417.868728 -417.861487 -417.860543 -417.900144  29.255 -1602.413885 -1612.979254 -1622.462170 -1485.627557
71352    gdb_71353            OC12CN3C1C1(CO1)C23       3.38834    1.585830    1.258010   0.6700   69.43 -0.2527  0.0566  0.3094   983.4984  0.123645 -437.752177 -437.745077 -437.744133 -437.783501  28.452 -1541.548022 -1551.313317 -1560.203237 -1431.441528
71353    gdb_71354              CC12CC3C1C1CC1C23       2.85624    1.854710    1.489360   0.0448   85.52 -0.2470  0.0973  0.3443   978.6550  0.184732 -349.899651 -349.892438 -349.891494 -349.930891  30.519 -2055.359921 -2069.498954 -2081.353854 -1912.593466
71354    gdb_71355              CC12CC3C1C1CN1C23       2.89731    1.906990    1.516980   1.5475   81.90 -0.2240  0.0916  0.3156   948.7848  0.173102 -365.939528 -365.932451 -365.931507 -365.970729  29.571 -1931.778926 -1945.114120 -1956.376024 -1795.365372
71355    gdb_71356              CC12CC3C1C1OC1C23       2.88546    1.947890    1.552580   1.6871   77.72 -0.2492  0.0773  0.3265   920.4594  0.160685 -385.825596 -385.818752 -385.817808 -385.856342  28.854 -1872.556509 -1885.149360 -1895.818268 -1742.595003
71356    gdb_71357              CC12CN3C1C1CC1C23       2.86334    1.899960    1.505770   1.7263   81.56 -0.2191  0.0825  0.3016   955.7713  0.173068 -365.930611 -365.923471 -365.922527 -365.961863  29.813 -1926.183429 -1939.479089 -1950.740993 -1789.801878
71357    gdb_71358              CC12CN3C1C1NC1C23       2.87580    1.966880    1.546390   1.1456   78.08 -0.2210  0.0743  0.2953   922.3240  0.161752 -381.971321 -381.964450 -381.963506 -382.002113  28.887 -1803.125149 -1815.700429 -1826.369337 -1672.832317
71358    gdb_71359              CC12CN3C1C1OC1C23       2.88708    1.994880    1.565960   0.6957   73.79 -0.2302  0.0628  0.2930   899.5097  0.148968 -401.853288 -401.846525 -401.845581 -401.884015  28.139 -1741.329317 -1753.083816 -1763.159728 -1617.733262
71359    gdb_71360              CC12OC3C1C1CC1C23       3.00444    1.827300    1.503910   1.8953   77.59 -0.2253  0.0916  0.3169   940.4577  0.160235 -385.815901 -385.808853 -385.807909 -385.846998  29.442 -1866.472810 -1878.937649 -1889.606557 -1736.731559
71360    gdb_71361              CC12OC3C1C1CN1C23       3.05976    1.869050    1.529420   1.8102   74.11 -0.2244  0.0833  0.3076   912.3185  0.148525 -401.853916 -401.847017 -401.846073 -401.884898  28.504 -1741.723393 -1753.392550 -1763.468462 -1618.287353
71361    gdb_71362              CC12OC3C1C1NC1C23       3.01108    1.891870    1.544980   2.8456   74.17 -0.2260  0.0774  0.3034   906.8987  0.148877 -401.857454 -401.850639 -401.849695 -401.888208  28.560 -1743.943520 -1755.665388 -1765.741300 -1620.364407
71362    gdb_71363              CC12OC3C1C1OC1C23       3.02363    1.915900    1.563360   1.5881   69.91 -0.2348  0.0644  0.2992   884.4069  0.136078 -421.739540 -421.732827 -421.731883 -421.770240  27.823 -1682.222362 -1693.119683 -1702.602599 -1565.346928
71363    gdb_71364              OC12CC3C1C1CC1C23       2.94543    1.915930    1.546770   1.3240   78.03 -0.2430  0.0791  0.3221   918.7555  0.161462 -385.831666 -385.824918 -385.823974 -385.862198  29.150 -1876.365489 -1889.018581 -1899.687489 -1746.269696
71364    gdb_71365              OC12CC3C1C1CN1C23       2.98688    1.964440    1.570860   1.5554   74.37 -0.2197  0.0732  0.2929   891.0778  0.149780 -401.871038 -401.864414 -401.863470 -401.901505  28.239 -1752.467602 -1764.309324 -1774.385236 -1628.708395
71365    gdb_71366              OC12CC3C1C1NC1C23       2.99200    1.984040    1.596400   3.0767   74.28 -0.2399  0.0762  0.3161   881.9239  0.150760 -401.877876 -401.871626 -401.870682 -401.907985  27.548 -1756.758509 -1768.834919 -1778.910831 -1632.774653
71366    gdb_71367              OC12CC3C1C1OC1C23       3.00921    1.998720    1.609930   2.4375   69.97 -0.2529  0.0686  0.3215   862.4413  0.137849 -421.758802 -421.752580 -421.751636 -421.788928  27.015 -1694.309441 -1705.514869 -1714.997785 -1577.073817
71367    gdb_71368              OC12CN3C1C1CC1C23       2.94998    1.959560    1.561650   1.5209   74.46 -0.2355  0.0701  0.3056   896.7672  0.149847 -401.864636 -401.857960 -401.857016 -401.895167  28.393 -1748.450290 -1760.259381 -1770.335293 -1624.731243
71368    gdb_71369              OC12CN3C1C1NC1C23       2.99302    2.024580    1.605930   2.5540   70.51 -0.2383  0.0660  0.3044   862.1710  0.139028 -417.907946 -417.901741 -417.900797 -417.938074  26.887 -1627.023533 -1638.239001 -1647.721917 -1509.428974
71369    gdb_71370              OC12CN3C1C1OC1C23       3.01029    2.036780    1.617520   0.9794   66.32 -0.2482  0.0542  0.3024   843.5790  0.126047 -437.787679 -437.781496 -437.780552 -437.817834  26.355 -1563.825847 -1574.166567 -1583.056487 -1452.985794
71370    gdb_71371             CC12C3C(CC13O)C2=O       2.61812    1.803320    1.273060   4.0480   72.75 -0.2347  0.0101  0.2448   995.0106  0.134693 -421.798258 -421.790138 -421.789193 -421.830545  31.384 -1719.068436 -1729.082852 -1738.565140 -1603.188859
71371    gdb_71372             CC12C3N(CC13O)C2=O       2.63233    1.840640    1.307910   4.4658   68.97 -0.2395  0.0017  0.2412   966.4131  0.123017 -437.834930 -437.826907 -437.825963 -437.867266  30.450 -1593.476274 -1602.662379 -1611.552299 -1484.004819
71372    gdb_71373             CC12CC3C1C2(C)C3=O       2.58663    1.766920    1.250380   3.5859   79.88 -0.2300  0.0148  0.2448  1048.4071  0.158217 -385.875270 -385.866753 -385.865809 -385.908014  32.650 -1903.727392 -1915.270420 -1925.939328 -1775.019648
71373    gdb_71374             CC12CC3C1C2(O)C3=O       2.65437    1.775260    1.272260   3.7247   72.74 -0.2293  0.0066  0.2359  1001.7501  0.134598 -421.794820 -421.786678 -421.785734 -421.827054  31.442 -1716.911060 -1726.911671 -1736.394587 -1600.998225
71374    gdb_71375             CC12CC3N1C2(C)C3=O       2.65427    1.797180    1.264530   3.2111   76.55 -0.2416 -0.0075  0.2341  1023.3693  0.146559 -401.925550 -401.917101 -401.916157 -401.958441  31.774 -1786.674373 -1797.370891 -1807.446803 -1664.436247
71375    gdb_71376             CC12CN3C1C2(C)C3=O       2.60320    1.799660    1.280790   4.5873   76.03 -0.2362  0.0057  0.2419  1020.8436  0.146622 -401.911826 -401.903460 -401.902516 -401.944490  31.703 -1778.062439 -1788.811041 -1798.886953 -1655.681869
71376    gdb_71377             CC12CN3C1C2(N)C3=O       2.69360    1.799780    1.288880   5.3898   72.78 -0.2345  0.0092  0.2436   993.2312  0.135383 -417.954145 -417.945892 -417.944948 -417.986579  31.726 -1656.013821 -1665.944151 -1675.427067 -1539.866298
71377    gdb_71378             CC12CN3C1C2(O)C3=N       2.72846    1.803780    1.296570   2.1207   74.46 -0.2362  0.0183  0.2545   990.7882  0.135386 -417.935026 -417.926978 -417.926034 -417.967161  31.278 -1644.016477 -1654.075446 -1663.558362 -1527.681328
71378    gdb_71379             CC12CN3C1C2(O)C3=O       2.68054    1.805280    1.305650   4.6002   69.16 -0.2360 -0.0030  0.2330   973.1731  0.122970 -437.831762 -437.823758 -437.822814 -437.863977  30.472 -1591.488326 -1600.686353 -1609.576273 -1481.940942
71379    gdb_71380             CC12NC3C1C2(O)C3=O       2.69369    1.798250    1.290660   4.1697   69.07 -0.2176  0.0037  0.2213   976.2107  0.123050 -437.824353 -437.816345 -437.815401 -437.856459  30.821 -1586.839112 -1596.034629 -1604.924549 -1477.223329
71380    gdb_71381             CC12OC3C1C2(C)C3=O       2.63932    1.801370    1.277270   3.7924   72.41 -0.2234  0.0017  0.2251  1005.1093  0.133684 -421.786954 -421.778612 -421.777668 -421.819617  31.418 -1711.975074 -1721.850183 -1731.333099 -1596.331440
71381    gdb_71382             CC12OC3C1C2(O)C3=O       2.71133    1.808990    1.297440   3.5957   65.20 -0.2202 -0.0057  0.2145   959.1182  0.110059 -457.704993 -457.697018 -457.696074 -457.737158  30.229 -1524.210576 -1532.538248 -1540.835172 -1421.369381
71382    gdb_71383             NC12C3N(CC13O)C2=O       2.71022    1.835340    1.318980   4.3215   65.99 -0.2373  0.0028  0.2401   939.3885  0.112345 -453.879250 -453.871597 -453.870653 -453.911012  29.935 -1472.683302 -1481.212404 -1489.509328 -1369.229031
71383    gdb_71384             NC12CN3C1C2(O)C3=N       2.74093    1.830370    1.325350   5.2156   71.34 -0.2268  0.0194  0.2462   956.4424  0.124947 -433.979725 -433.972172 -433.971228 -434.011230  30.334 -1523.461330 -1532.941736 -1541.831656 -1413.108225
71384    gdb_71385             OC12CC3C1C2(O)C3=O       2.72311    1.817740    1.294020   2.0109   65.35 -0.2399  0.0015  0.2414   945.5411  0.111016 -457.720008 -457.712207 -457.711263 -457.751926  30.227 -1533.632624 -1542.069482 -1550.366406 -1430.636434
71385    gdb_71386             OC12CN3C1C2(O)C3=N       2.73368    1.836620    1.327190   3.8457   67.63 -0.2341  0.0149  0.2490   937.8977  0.111819 -453.854085 -453.846506 -453.845562 -453.885700  29.839 -1456.892038 -1465.467576 -1473.764500 -1353.345523
71386    gdb_71387             OC12CN3C1C2(O)C3=O       2.72353    1.845310    1.335110   4.8572   62.53 -0.2450 -0.0053  0.2397   917.8574  0.099616 -473.754095 -473.746633 -473.745689 -473.785724  28.919 -1406.418351 -1414.178755 -1421.882683 -1309.618186
71387    gdb_71388              CC1(C)C2C3C1CC23O       3.09501    1.366640    1.299770   1.3753   81.83 -0.2292  0.0774  0.3065  1101.9922  0.181594 -387.041730 -387.033227 -387.032283 -387.073885  34.821 -2007.839920 -2021.168838 -2033.023738 -1865.391612
71388    gdb_71389              CC1(C)C2C3N1CC23O       3.20624    1.399140    1.324200   0.8613   78.30 -0.2203  0.0675  0.2878  1068.6422  0.169836 -403.071235 -403.062857 -403.061913 -403.103302  34.037 -1877.750401 -1890.268579 -1901.530483 -1741.624247
71389    gdb_71390              CC1(O)C2C3C1CC23O       3.23139    1.377250    1.315730   1.6214   74.80 -0.2430  0.0740  0.3170  1054.0835  0.158043 -422.974341 -422.966095 -422.965151 -423.006246  33.644 -1829.219483 -1840.931938 -1851.600846 -1699.729236
71390    gdb_71391              CC12CC3C1C2C3(C)C       3.06201    1.348470    1.282770   0.2940   89.54 -0.2382  0.0926  0.3308  1158.8477  0.205057 -351.119725 -351.110829 -351.109885 -351.152270  36.097 -2193.115717 -2207.975758 -2221.016650 -2037.797199
71391    gdb_71392              CC12CC3C1C2C3(C)O       3.17584    1.365890    1.307520   1.2916   82.54 -0.2376  0.0774  0.3150  1107.8521  0.181538 -387.052310 -387.043691 -387.042747 -387.084589  34.889 -2014.478965 -2027.735093 -2039.589993 -1872.108468
71392    gdb_71393              CC12CC3C1N2C3(C)C       3.02728    1.411860    1.358830   1.4164   85.85 -0.2291  0.0908  0.3199  1109.7556  0.193240 -367.164145 -367.155308 -367.154363 -367.196728  35.344 -2072.385496 -2086.393379 -2098.840647 -1923.468197
71393    gdb_71394              CC12CC3N1C2C3(C)C       3.15872    1.365690    1.288700   1.6341   85.55 -0.2349  0.0841  0.3190  1135.7834  0.193657 -367.172361 -367.163542 -367.162597 -367.204925  35.175 -2077.541109 -2091.560288 -2104.007557 -1928.611888
71394    gdb_71395              CC12CC3N1C2C3(C)O       3.27545    1.383400    1.312720   1.4082   78.68 -0.2409  0.0691  0.3099  1084.8454  0.170040 -403.103742 -403.095198 -403.094254 -403.136036  33.992 -1898.148837 -1910.562847 -1921.824751 -1762.165126
71395    gdb_71396              CC12CN3C1C2C3(C)C       3.18089    1.379090    1.304030   1.6918   85.90 -0.2173  0.0860  0.3033  1126.1579  0.193334 -367.149878 -367.141098 -367.140154 -367.182351  35.332 -2063.432825 -2077.476476 -2089.924372 -1914.446500
71396    gdb_71397              CC12OC3C1C2C3(C)C       3.20616    1.407710    1.307910   1.5994   81.93 -0.2233  0.0876  0.3108  1102.9519  0.180662 -387.039484 -387.030747 -387.029803 -387.071961  34.826 -2006.430535 -2019.612616 -2031.467516 -1864.184284
71397    gdb_71398              CC12OC3C1C2C3(C)O       3.35878    1.424240    1.330540   2.2970   74.42 -0.2327  0.0827  0.3154  1051.3653  0.157694 -422.974659 -422.966431 -422.965487 -423.006718  33.041 -1829.419031 -1841.142781 -1851.811689 -1700.025420
71398    gdb_71399              CC12CC3C1C2C31CC1       3.70677    1.292800    1.249690   0.4151   87.26 -0.2338  0.0969  0.3306  1128.9983  0.182942 -349.892750 -349.884901 -349.883957 -349.924516  32.390 -2051.029482 -2064.769419 -2076.624319 -1908.593096
71399    gdb_71400              CC12CC3C1C2C31CO1       3.81697    1.316810    1.271290   2.0754   79.69 -0.2531  0.0941  0.3472  1078.3120  0.159239 -385.822356 -385.814799 -385.813855 -385.853953  30.623 -1870.523380 -1882.668817 -1893.337725 -1741.095884
71400    gdb_71401              CC12CC3C1N2C31CC1       3.60058    1.376620    1.318390   1.5230   83.55 -0.2326  0.0925  0.3252  1076.7545  0.171095 -365.936329 -365.928594 -365.927649 -365.968009  31.609 -1929.771525 -1942.693818 -1953.955094 -1793.658548
71401    gdb_71402              CC12CC3N1C2C31CC1       3.89268    1.302450    1.248150   1.6396   83.42 -0.2281  0.0820  0.3100  1108.5398  0.171544 -365.944572 -365.936821 -365.935877 -365.976328  31.440 -1934.944082 -1947.856334 -1959.118239 -1798.878795
71402    gdb_71403              CC12CC3N1C2C31CN1       3.96800    1.314730    1.258980   1.3065   79.77 -0.2326  0.0698  0.3024  1080.9213  0.160408 -381.987341 -381.979771 -381.978827 -382.018968  30.473 -1813.177843 -1825.314494 -1835.983402 -1683.408982
71403    gdb_71404              CC12CC3N1C2C31CO1       4.00395    1.326210    1.270370   0.3828   75.95 -0.2469  0.0755  0.3224  1057.8313  0.147708 -401.872044 -401.864571 -401.863627 -401.903645  29.717 -1753.098876 -1764.407843 -1774.483755 -1630.051264
71404    gdb_71405              CC12CN3C1C2C31CC1       3.90532    1.317810    1.277110   1.7987   83.54 -0.2175  0.0840  0.3015  1094.6317  0.171104 -365.923113 -365.915381 -365.914437 -365.954776  31.639 -1921.478366 -1934.402542 -1945.664446 -1785.354721
71405    gdb_71406              CC12OC3C1C2C31CC1       3.92172    1.309130    1.288140   1.6302   79.82 -0.2238  0.0855  0.3093  1080.0650  0.158601 -385.808403 -385.800740 -385.799796 -385.840101  31.070 -1861.767747 -1873.846668 -1884.515576 -1732.403629
71406    gdb_71407              CC12OC3C1C2C31CN1       3.99304    1.323370    1.302380   2.1025   76.25 -0.2258  0.0818  0.3076  1051.7415  0.147419 -401.852052 -401.844558 -401.843613 -401.883654  30.111 -1740.553716 -1751.849506 -1761.924790 -1617.506731
71407    gdb_71408              CC12OC3C1C2C31CO1       4.04724    1.330400    1.306180   3.2081   72.27 -0.2324  0.0804  0.3128  1032.2729  0.134820 -421.735437 -421.728087 -421.727143 -421.766922  29.295 -1679.647693 -1690.145291 -1699.628207 -1563.264854
71408    gdb_71409              OC12CC3C1C2C31CC1       3.79215    1.299190    1.256300   1.0356   79.41 -0.2302  0.0800  0.3102  1075.4492  0.159330 -385.814535 -385.807019 -385.806074 -385.845973  31.227 -1865.615632 -1877.786797 -1888.455078 -1736.088362
71409    gdb_71410              OC12CC3C1C2C31CN1       3.86586    1.312880    1.268550   0.9529   75.73 -0.2307  0.0785  0.3092  1047.2834  0.148285 -401.858602 -401.851282 -401.850338 -401.889902  30.207 -1744.663900 -1756.068876 -1766.144788 -1621.427408
71410    gdb_71411              OC12CC3C1C2C31CO1       3.90671    1.324270    1.279600   0.9550   71.99 -0.2465  0.0756  0.3221  1024.5680  0.135634 -421.744131 -421.736921 -421.735977 -421.775385  29.433 -1685.103256 -1695.688705 -1705.171621 -1568.575462
71411    gdb_71412              OC12CN3C1C2C31CC1       3.98253    1.327630    1.286460   2.1617   75.84 -0.2153  0.0698  0.2851  1039.9598  0.147574 -401.844197 -401.836838 -401.835894 -401.875481  30.397 -1735.624633 -1747.005136 -1757.081048 -1612.378100
71412    gdb_71413             CC12CC3C(C#C)C1N23       3.41626    1.291080    1.221370   1.3029   81.01 -0.2461  0.0379  0.2840  1099.0686  0.147340 -364.727248 -364.719297 -364.718353 -364.759453  31.326 -1798.913936 -1809.923581 -1819.999493 -1676.501363
71413    gdb_71414             CC12CC3C(C#N)C1N23       3.43108    1.300100    1.231560   2.5524   75.71 -0.2630  0.0164  0.2795  1069.9923  0.137089 -380.834575 -380.826991 -380.826047 -380.866596  29.240 -1717.658423 -1728.009184 -1737.492100 -1601.507762
71414    gdb_71415               CC12CC3C1C2C3C#C       4.47693    1.148490    1.045140   1.0160   86.07 -0.2434  0.0550  0.2984  1196.0128  0.158667 -348.674118 -348.666034 -348.665090 -348.706305  32.343 -1914.178554 -1925.993921 -1936.662829 -1785.377312
71415    gdb_71416               CC12CC3C1C2C3C#N       4.48107    1.155160    1.050540   4.4581   80.44 -0.2648  0.0353  0.3001  1165.6809  0.148513 -364.783099 -364.775398 -364.774453 -364.815094  30.182 -1833.960941 -1845.127464 -1855.202748 -1711.416591
71416    gdb_71417               CC12CC3C1N2C3C#C       4.44082    1.196800    1.078260   1.8996   82.67 -0.2376  0.0393  0.2769  1154.6136  0.146775 -364.713435 -364.705457 -364.704513 -364.745565  31.531 -1790.246154 -1801.238857 -1811.314769 -1667.786518
71417    gdb_71418               CC12CC3C1N2C3C#N       4.44387    1.203900    1.083930   4.9961   77.04 -0.2592  0.0185  0.2777  1125.1280  0.136512 -380.820391 -380.812782 -380.811838 -380.852329  29.447 -1708.757835 -1719.092908 -1728.575824 -1592.555091
71418    gdb_71419               CC12CN3C1C2C3C#C       4.68070    1.163510    1.059430   2.1535   82.55 -0.2276  0.0368  0.2644  1168.2174  0.146840 -364.699689 -364.691721 -364.690777 -364.731801  31.538 -1781.620415 -1792.619393 -1802.695305 -1659.149484
71419    gdb_71420               CC12CN3C1C2C3C#N       4.68959    1.170170    1.064890   5.2660   76.86 -0.2487  0.0158  0.2645  1138.3850  0.136596 -380.806809 -380.799210 -380.798266 -380.838731  29.444 -1700.235008 -1710.576356 -1720.059272 -1584.022224
71420    gdb_71421               CC12NC3C1C2C3C#N       4.71765    1.159720    1.065800   4.4677   76.70 -0.2332  0.0336  0.2667  1137.4360  0.137003 -380.815765 -380.808185 -380.807241 -380.847682  29.531 -1705.854979 -1716.208250 -1725.691166 -1589.639057
71421    gdb_71422               CC12OC3C1C2C3C#C       4.92760    1.153950    1.070070   1.5326   78.42 -0.2291  0.0492  0.2783  1145.8577  0.134332 -384.590931 -384.583055 -384.582111 -384.623021  30.983 -1725.644730 -1735.812886 -1745.295802 -1609.897557
71422    gdb_71423               CC12OC3C1C2C3C#N       4.92722    1.160390    1.075310   3.7702   73.03 -0.2515  0.0287  0.2802  1116.2307  0.124063 -400.698884 -400.691376 -400.690432 -400.730790  28.880 -1644.782038 -1654.291937 -1663.181857 -1535.296777
71423    gdb_71424               OC12CC3C1C2C3C#C       4.59472    1.151220    1.050130   1.0327   78.22 -0.2440  0.0519  0.2959  1141.9149  0.135076 -384.595455 -384.587715 -384.586770 -384.627310  31.143 -1728.483581 -1738.737078 -1748.219366 -1612.588943
71424    gdb_71425               OC12CC3C1C2C3C#N       4.60187    1.157500    1.055210   4.1363   72.78 -0.2651  0.0319  0.2970  1112.0748  0.124883 -400.703976 -400.696619 -400.695674 -400.735636  28.988 -1647.977313 -1657.581966 -1666.471259 -1538.337686
71425    gdb_71426               OC12CN3C1C2C3C#C       4.80486    1.165760    1.064200   2.2951   74.94 -0.2272  0.0322  0.2594  1114.6084  0.123246 -400.620471 -400.612861 -400.611917 -400.652232  30.306 -1595.577174 -1605.023067 -1613.912987 -1486.000925
71426    gdb_71427               OC12CN3C1C2C3C#N       4.81703    1.171960    1.069270   5.0145   69.44 -0.2480  0.0109  0.2589  1085.2871  0.112966 -416.727073 -416.719836 -416.718892 -416.758638  28.214 -1513.866718 -1522.657491 -1530.954415 -1410.544851
71427    gdb_71428             CC12CC3C(C=O)C1N23       3.42195    1.287280    1.242930   1.5402   75.45 -0.2384 -0.0291  0.2092  1083.8487  0.147270 -401.902355 -401.894415 -401.893471 -401.934966  30.154 -1772.119301 -1783.135222 -1793.211134 -1649.705473
71428    gdb_71429               CC12CC3C1C2C3C=O       4.42396    1.073370    0.994040   3.4497   80.82 -0.2362 -0.0155  0.2207  1234.5967  0.158809 -385.853440 -385.845403 -385.844459 -385.886043  31.127 -1890.028870 -1901.873102 -1912.542010 -1761.232648
71429    gdb_71430               CC12CC3C1C2N3C=O       3.79229    1.216420    1.207350   4.1677   77.50 -0.2277  0.0206  0.2483  1106.5879  0.147640 -401.911519 -401.903735 -401.902791 -401.943803  30.109 -1777.869794 -1788.983606 -1799.059518 -1655.250770
71430    gdb_71431               CC12CC3C1N2C3C=O       4.36167    1.203370    1.101580   2.6098   76.28 -0.2444 -0.0266  0.2178  1133.5536  0.146754 -401.891925 -401.883941 -401.882996 -401.924694  30.293 -1765.574383 -1776.562693 -1786.637977 -1643.259701
71431    gdb_71432               CC12CN3C1C2C3C=O       4.49848    1.100480    1.015750   3.9167   76.84 -0.2332 -0.0236  0.2095  1200.3538  0.146853 -401.879232 -401.871234 -401.870290 -401.911970  30.439 -1757.609411 -1768.588936 -1778.664848 -1635.275276
71432    gdb_71433               CC12OC3C1C2C3C=O       4.57519    1.198400    1.137010   2.3085   73.02 -0.2379 -0.0255  0.2124  1101.6690  0.134351 -421.768604 -421.760766 -421.759822 -421.801025  29.708 -1700.460284 -1710.651657 -1720.134573 -1584.664793
71433    gdb_71434               OC12CC3C1C2C3C=O       4.53946    1.074420    0.996730   2.4710   73.06 -0.2385 -0.0191  0.2194  1180.1808  0.135226 -421.774519 -421.766836 -421.765892 -421.806793  29.915 -1704.171999 -1714.460637 -1723.943553 -1588.284265
71434    gdb_71435               OC12CC3C1C2N3C=O       3.89970    1.227010    1.210810   3.1136   69.80 -0.2253  0.0166  0.2419  1051.8977  0.124130 -437.832262 -437.824862 -437.823918 -437.864136  28.854 -1591.802080 -1601.379123 -1610.269043 -1482.040716
71435    gdb_71436               OC12CN3C1C2C3C=O       4.58994    1.103430    1.019670   3.1157   69.38 -0.2329 -0.0274  0.2055  1145.7632  0.123257 -437.799793 -437.792159 -437.791215 -437.832194  29.196 -1571.427491 -1580.857696 -1589.747616 -1461.996824
71436    gdb_71437               CC12CC3C1C2CC3=O       3.90138    1.343020    1.200160   3.2252   78.84 -0.2312 -0.0074  0.2238  1079.5668  0.160330 -385.898960 -385.891403 -385.890459 -385.930692  30.409 -1918.593080 -1930.738516 -1941.407424 -1789.250297
71437    gdb_71438               CC12CC3C1C2NC3=O       3.99155    1.371960    1.234660   4.0464   75.52 -0.2280  0.0289  0.2569  1045.9861  0.149444 -401.962742 -401.955332 -401.954388 -401.994196  29.863 -1810.012687 -1821.361188 -1831.437100 -1686.872831
71438    gdb_71439               CC12CC3C1C2OC3=N       4.07740    1.385640    1.247900   3.2917   76.95 -0.2424  0.0270  0.2694  1044.3734  0.149349 -401.939499 -401.932233 -401.931289 -401.970888  29.300 -1795.427496 -1806.866357 -1816.942269 -1672.246852
71439    gdb_71440               CC12CC3C1C2OC3=O       4.07624    1.389850    1.254670   4.6013   71.44 -0.2595  0.0104  0.2700  1021.6815  0.137223 -421.841111 -421.834002 -421.833058 -421.872416  28.325 -1745.959079 -1756.607907 -1766.090823 -1629.463288
71440    gdb_71441               CC12CC3C1N2CC3=O       3.99247    1.376680    1.236590   2.7119   75.36 -0.2323 -0.0153  0.2170  1043.4963  0.148398 -401.937186 -401.929761 -401.928816 -401.968805  29.606 -1793.976067 -1805.315155 -1815.390440 -1670.939750
71441    gdb_71442               CC12CC3N1C2CC3=O       4.02086    1.374830    1.215950   3.0747   75.18 -0.2404 -0.0211  0.2193  1050.8788  0.148549 -401.943221 -401.935730 -401.934786 -401.974963  29.641 -1797.763084 -1809.060756 -1819.136668 -1674.803951
71442    gdb_71443               CC12CN3C1C2CC3=O       3.95607    1.404730    1.242510   4.1902   75.14 -0.2396 -0.0081  0.2315  1037.8982  0.148562 -401.934918 -401.927500 -401.926556 -401.966588  29.484 -1792.552877 -1803.896357 -1813.972269 -1669.548563
71443    gdb_71444               CC12CN3C1C2NC3=O       4.09239    1.427670    1.274670   5.0585   71.62 -0.2263  0.0248  0.2511  1006.2358  0.137499 -417.994224 -417.986904 -417.985960 -418.025655  29.048 -1681.163754 -1691.679550 -1701.162466 -1564.386840
71444    gdb_71445               CC12CN3C1C2OC3=O       4.19458    1.440950    1.293190   5.1604   67.61 -0.2541  0.0081  0.2622   983.9484  0.125286 -437.871770 -437.864779 -437.863835 -437.903029  27.452 -1616.593706 -1626.427399 -1635.317319 -1506.446424
71445    gdb_71446               CC12NC3C1C2OC3=N       4.14632    1.413710    1.277790   3.9814   73.55 -0.2258  0.0183  0.2441  1014.0311  0.137716 -417.968103 -417.960972 -417.960027 -417.999354  28.716 -1664.772592 -1675.406987 -1684.889275 -1547.882725
71446    gdb_71447               CC12NC3C1C2OC3=O       4.13513    1.418980    1.286380   5.4277   68.00 -0.2347  0.0027  0.2374   991.2556  0.125544 -437.868951 -437.861964 -437.861020 -437.900137  27.776 -1614.824758 -1624.660962 -1633.550882 -1504.631668
71447    gdb_71448               CC12OC3C1C2CC3=O       3.99555    1.398830    1.259310   3.7967   71.82 -0.2354 -0.0217  0.2137  1020.3556  0.136041 -421.815052 -421.807707 -421.806763 -421.846688  29.017 -1729.606822 -1740.107557 -1749.590473 -1613.318736
71448    gdb_71449               CC12OC3C1C2NC3=O       4.05043    1.432130    1.296130   4.6157   68.70 -0.2258  0.0085  0.2343   987.9896  0.125215 -437.876419 -437.869297 -437.868352 -437.907667  28.344 -1619.510995 -1629.262485 -1638.151778 -1509.356810
71449    gdb_71450               CC12OC3C1C2OC3=N       4.17218    1.441130    1.306170   3.7674   70.16 -0.2361  0.0061  0.2421   987.5825  0.124950 -437.852254 -437.845229 -437.844285 -437.883476  27.904 -1604.347240 -1614.159598 -1623.049518 -1494.176740
71450    gdb_71451               CC12OC3C1C2OC3=O       4.16212    1.446020    1.314650   4.9512   64.67 -0.2498 -0.0103  0.2395   965.3663  0.112783 -457.752236 -457.745355 -457.744411 -457.783398  26.948 -1553.855984 -1562.870150 -1571.167074 -1450.385397
71451    gdb_71452               NC12CN3C1C2OC3=N       4.24830    1.449650    1.295490   4.0669   69.33 -0.2361  0.0235  0.2596   973.6930  0.126569 -434.013564 -434.006645 -434.005701 -434.044621  28.006 -1544.695607 -1554.573854 -1563.463774 -1434.061378
71452    gdb_71453               OC12CC3C1C2CC3=O       3.95572    1.357910    1.209730   2.6841   71.29 -0.2354 -0.0108  0.2246  1024.0809  0.136684 -421.821692 -421.814444 -421.813500 -421.853118  29.264 -1733.773482 -1744.335085 -1753.818002 -1617.353619
71453    gdb_71454               OC12CC3C1C2NC3=O       4.06191    1.386060    1.242150   3.4751   67.79 -0.2281  0.0252  0.2533   991.4929  0.125724 -437.884698 -437.877570 -437.876626 -437.915885  28.767 -1624.706142 -1634.453867 -1643.343787 -1514.513679
71454    gdb_71455               OC12CC3C1C2OC3=N       4.14633    1.400730    1.256720   2.4899   69.16 -0.2420  0.0235  0.2655   989.6332  0.125644 -437.861664 -437.854696 -437.853751 -437.892769  28.164 -1610.252100 -1620.100226 -1628.989519 -1500.008181
71455    gdb_71456               OC12CC3C1C2OC3=O       4.14690    1.405140    1.263540   3.4587   63.80 -0.2585  0.0064  0.2649   967.1005  0.113491 -457.763018 -457.756204 -457.755260 -457.794043  27.195 -1560.621786 -1569.677995 -1577.974919 -1457.065230
71456    gdb_71457               OC12CN3C1C2CC3=O       3.99591    1.425200    1.254290   4.0253   67.72 -0.2405 -0.0119  0.2286   982.2736  0.124941 -437.856580 -437.849504 -437.848560 -437.887910  28.292 -1607.061844 -1616.842199 -1625.732119 -1496.959115
71457    gdb_71458               OC12CN3C1C2NC3=O       4.15120    1.446130    1.284380   4.8403   64.01 -0.2244  0.0202  0.2446   951.5657  0.113833 -453.914912 -453.907917 -453.906973 -453.946016  27.894 -1495.061528 -1504.003531 -1512.300455 -1391.194356
71458    gdb_71459               OC12CN3C1C2OC3=N       4.26915    1.451850    1.294660   3.8306   65.42 -0.2402  0.0198  0.2601   952.0298  0.113718 -453.889670 -453.882865 -453.881921 -453.920671  27.248 -1479.221946 -1488.283176 -1496.580100 -1375.290140
71459    gdb_71460               OC12CN3C1C2OC3=O       4.25207    1.460840    1.304170   4.3633   60.12 -0.2513  0.0036  0.2548   929.2079  0.101600 -473.792475 -473.785823 -473.784879 -473.823391  26.268 -1430.502147 -1438.770833 -1446.474761 -1333.254567
71460    gdb_71461           CC12CC3(C#C)C(O1)C23       4.56235    1.191800    1.098210   1.5078   80.80 -0.2253  0.0360  0.2614  1128.9223  0.133941 -384.598922 -384.590972 -384.590028 -384.630922  31.618 -1730.659154 -1740.780875 -1750.263791 -1614.855506
71461    gdb_71462           CC12CC3(C#N)C(N1)C23       4.33650    1.200750    1.096300   4.1961   79.05 -0.2407  0.0207  0.2614  1119.0933  0.136919 -380.829982 -380.822373 -380.821429 -380.861814  29.899 -1714.776274 -1725.111347 -1734.594263 -1598.507014
71462    gdb_71463           CC12CC3(C#N)C(O1)C23       4.55130    1.198140    1.103140   4.2400   74.84 -0.2539  0.0149  0.2688  1099.9209  0.123839 -400.705737 -400.698184 -400.697239 -400.737552  29.364 -1649.082357 -1658.564018 -1667.453310 -1539.539993
71463    gdb_71464             CC12CC3C1C3(C2)C#C       4.12072    1.200480    1.087170   1.1421   88.17 -0.2288  0.0447  0.2736  1169.5749  0.158394 -348.681692 -348.673563 -348.672619 -348.713773  32.871 -1918.931307 -1930.718436 -1941.387344 -1790.063549
71464    gdb_71465             CC12CC3C1C3(C2)C#N       4.11460    1.206950    1.092570   4.7802   82.01 -0.2661  0.0242  0.2903  1140.1645  0.148374 -364.789572 -364.781849 -364.780904 -364.821462  30.583 -1838.022807 -1849.175524 -1859.250809 -1715.412568
71465    gdb_71466             CC12CC3C1C3(N2)C#N       4.08915    1.250240    1.118710   5.0181   78.43 -0.2462  0.0106  0.2568  1105.2899  0.136788 -380.826601 -380.819014 -380.818070 -380.858402  29.885 -1712.654666 -1723.003545 -1732.486461 -1596.365953
71466    gdb_71467             CC12CC3C1C3(O2)C#C       4.01692    1.290280    1.140220   1.9530   80.75 -0.2258  0.0204  0.2461  1101.5933  0.133891 -384.597210 -384.589298 -384.588354 -384.629174  31.527 -1729.584859 -1739.730424 -1749.213340 -1613.758620
71467    gdb_71468             CC12CC3C1C3(O2)C#N       4.01575    1.296920    1.145700   5.1493   74.74 -0.2537 -0.0023  0.2514  1073.6730  0.123668 -400.701520 -400.693985 -400.693041 -400.733307  29.374 -1646.436151 -1655.929108 -1664.819028 -1536.876218
71468    gdb_71469             CC12CC3N1C3(C2)C#C       4.13684    1.239780    1.120610   1.8821   84.27 -0.2380  0.0268  0.2648  1131.3358  0.146848 -364.732150 -364.724136 -364.723192 -364.764190  31.912 -1801.989985 -1812.960097 -1823.036009 -1679.473873
71469    gdb_71470             CC12CC3N1C3(C2)C#N       4.13054    1.246100    1.125570   5.1254   78.19 -0.2671  0.0049  0.2720  1103.1600  0.136654 -380.837583 -380.829945 -380.829001 -380.869443  29.756 -1719.545970 -1729.862845 -1739.345761 -1603.294280
71470    gdb_71471             CC12CN3C1C3(C2)C#C       4.27321    1.211190    1.098130   2.2977   84.37 -0.2333  0.0354  0.2686  1145.7700  0.146630 -364.717283 -364.709284 -364.708340 -364.749297  31.945 -1792.660809 -1803.640334 -1813.716246 -1670.128381
71471    gdb_71472             CC12CN3C1C3(C2)C#N       4.27223    1.216970    1.103240   5.5940   78.24 -0.2609  0.0139  0.2749  1117.1306  0.136466 -380.823153 -380.815530 -380.814586 -380.854989  29.782 -1710.491015 -1720.817303 -1730.300219 -1594.224265
71472    gdb_71473             OC12CC3C1C3(C2)C#C       4.20042    1.211060    1.099060   1.3186   80.39 -0.2317  0.0423  0.2739  1114.1894  0.134542 -384.605809 -384.597823 -384.596879 -384.637889  31.846 -1734.980809 -1745.079939 -1754.562855 -1619.227361
71473    gdb_71474             OC12CC3C1C3(C2)C#N       4.19543    1.217780    1.104900   4.6761   74.41 -0.2643  0.0217  0.2860  1084.8879  0.124481 -400.713180 -400.705597 -400.704653 -400.745075  29.563 -1653.752906 -1663.215742 -1672.105662 -1544.260743
71474    gdb_71475             OC12CN3C1C3(C2)C#C       4.41023    1.218180    1.103410   2.4527   76.74 -0.2382  0.0319  0.2701  1091.8015  0.123195 -400.642621 -400.635003 -400.634059 -400.674259  30.629 -1609.476499 -1618.917372 -1627.807292 -1499.823066
71475    gdb_71476             OC12CN3C1C3(C2)C#N       4.41165    1.224100    1.108720   4.7865   70.84 -0.2650  0.0105  0.2755  1063.2487  0.113005 -416.748003 -416.740768 -416.739824 -416.779456  28.457 -1527.000481 -1535.792509 -1544.089433 -1423.608333
71476    gdb_71477           CC12CC3(C=O)C(O1)C23       4.06700    1.209440    1.090280   3.2222   74.76 -0.2405 -0.0223  0.2182  1125.2513  0.134161 -421.777683 -421.769786 -421.768842 -421.810018  30.294 -1706.157438 -1716.311789 -1725.794705 -1590.307981
71477    gdb_71478             CC12CC3C1C3(C2)C=O       4.04222    1.200120    1.101280   3.1908   81.56 -0.2419 -0.0207  0.2213  1154.9882  0.158557 -385.861238 -385.853119 -385.852175 -385.893685  31.545 -1894.922185 -1906.714962 -1917.383870 -1766.028072
71478    gdb_71479             CC12CC3C1C3(O2)C=O       4.03333    1.268890    1.141250   3.1177   74.25 -0.2420 -0.0316  0.2104  1094.8924  0.133933 -421.778149 -421.770208 -421.769264 -421.810499  30.365 -1706.449857 -1716.576597 -1726.059513 -1590.609813
71479    gdb_71480             CC12CC3N1C3(C2)C=O       4.03075    1.239980    1.137900   3.9607   77.52 -0.2469 -0.0364  0.2105  1117.3507  0.146848 -401.909153 -401.901089 -401.900144 -401.941687  30.728 -1776.385108 -1787.323217 -1797.398502 -1653.922961
71480    gdb_71481             CC12CN3C1C3(C2)C=O       3.78185    1.245520    1.092780   3.6558   77.84 -0.2467 -0.0267  0.2200  1138.2373  0.146959 -401.898457 -401.890515 -401.889571 -401.930779  30.629 -1769.673271 -1780.687937 -1790.763849 -1647.078093
71481    gdb_71482             OC12CC3C1C3(C2)C=O       4.10707    1.212830    1.113310   3.4253   74.00 -0.2432 -0.0239  0.2193  1098.2693  0.134729 -421.785566 -421.777601 -421.776657 -421.817993  30.501 -1711.104091 -1721.215771 -1730.698687 -1595.312366
71482    gdb_71483             OC12CN3C1C3(C2)C=O       3.89242    1.253620    1.098170   2.6785   70.51 -0.2502 -0.0302  0.2200  1083.8449  0.123549 -437.824215 -437.816666 -437.815722 -437.856147  29.293 -1586.752515 -1596.236059 -1605.125979 -1477.027547
71483    gdb_71484               CC12C=CC3C1CC23O       2.14676    2.025470    1.722180   1.2775   79.47 -0.2154  0.0112  0.2266   940.1645  0.159010 -385.841437 -385.833644 -385.832700 -385.872969  31.971 -1882.496880 -1894.494224 -1905.163132 -1753.028595
71484    gdb_71485               CC12C=CC3N1CC23O       2.17871    2.052380    1.743220   1.5383   75.87 -0.2211 -0.0029  0.2182   917.8700  0.147413 -401.874075 -401.866368 -401.865424 -401.905611  31.183 -1754.373347 -1765.535477 -1775.611389 -1631.284947
71485    gdb_71486               CC12CC3C1C=CC23C       2.08130    1.998460    1.708910   0.2579   86.78 -0.2154  0.0099  0.2252   985.9572  0.182525 -349.914062 -349.906024 -349.905080 -349.945785  33.151 -2064.402954 -2078.024291 -2089.879191 -1921.939585
71486    gdb_71487               CC12CC3C1C=CC23O       2.15241    2.011070    1.755720   1.0645   79.37 -0.2210  0.0050  0.2261   935.3058  0.159119 -385.840996 -385.833277 -385.832332 -385.872385  31.893 -1882.220148 -1894.263928 -1904.932209 -1752.662130
71487    gdb_71488               CC12CN3C1C=CC23C       2.11836    2.024400    1.724920   1.8704   82.75 -0.2095 -0.0030  0.2066   964.3538  0.170941 -365.943884 -365.935945 -365.935001 -365.975570  32.414 -1934.512356 -1947.306637 -1958.568541 -1798.403143
71488    gdb_71489               CC12NC3C1C=CC23O       2.21041    2.020210    1.735230   1.9889   75.54 -0.2229 -0.0025  0.2205   916.7234  0.147746 -401.876130 -401.868520 -401.867576 -401.907470  31.172 -1755.662878 -1766.885876 -1776.961788 -1632.451486
71489    gdb_71490               CC12OC3C1C=CC23C       2.19702    2.013360    1.679170   1.6463   79.17 -0.2265 -0.0026  0.2239   950.0495  0.157983 -385.830287 -385.822389 -385.821444 -385.861916  32.089 -1875.500154 -1887.431610 -1898.099891 -1746.092738
71490    gdb_71491               CC12OC3C1C=CC23O       2.25478    2.020030    1.714720   2.4621   71.91 -0.2235 -0.0076  0.2158   904.5254  0.134146 -421.751912 -421.744172 -421.743228 -421.783475  31.044 -1689.985903 -1700.238773 -1709.721689 -1573.652010
71491    gdb_71492               OC12CC3C1C=CC23O       2.19886    2.060450    1.753200   1.6421   71.88 -0.2203  0.0050  0.2253   891.6469  0.135579 -421.768193 -421.760733 -421.759789 -421.799379  30.690 -1700.202378 -1710.630950 -1720.113866 -1583.631913
71492    gdb_71493               CC12CC3C1C=CC3C2       2.87940    1.752840    1.623950   0.2544   86.03 -0.2250  0.0200  0.2450   963.5056  0.185734 -349.954205 -349.947254 -349.946310 -349.984882  30.231 -2089.593047 -2103.896487 -2115.751388 -1946.473305
71493    gdb_71494               CC12CC3C1C=CC3O2       2.92736    1.851130    1.701530   1.2324   79.14 -0.2362  0.0082  0.2445   909.2880  0.161319 -385.878502 -385.871724 -385.870780 -385.909078  29.043 -1905.755501 -1918.389767 -1929.058675 -1775.687318
71494    gdb_71495               CC12CC3C=CC1C3O2       3.08336    1.741700    1.642490   1.5111   78.45 -0.2288  0.0095  0.2384   924.7655  0.161453 -385.878560 -385.871770 -385.870826 -385.909183  28.994 -1905.791896 -1918.418632 -1929.087540 -1775.753206
71495    gdb_71496               OC12CC3C1C=CC3C2       2.91621    1.787190    1.655570   1.3693   78.36 -0.2277  0.0169  0.2446   912.3538  0.162169 -385.878832 -385.872121 -385.871177 -385.909332  29.079 -1905.962579 -1918.638888 -1929.307796 -1775.846705
71496    gdb_71497               OC12CN3C1C=CC3C2       2.99499    1.808610    1.683700   2.1928   74.50 -0.2185  0.0075  0.2260   887.5211  0.150486 -401.909315 -401.902677 -401.901733 -401.939835  28.278 -1776.486764 -1788.319701 -1798.395613 -1652.760815
71497    gdb_71498             CC12CC3C1C(=O)CN23       2.91868    1.598650    1.446410   2.4242   76.12 -0.2207 -0.0167  0.2041   979.8205  0.148335 -401.914881 -401.907558 -401.906614 -401.946395  29.418 -1779.979479 -1791.382573 -1801.458485 -1656.877274
71498    gdb_71499             CC12CC3C1CC(=O)C23       2.82307    1.561730    1.413590   3.1437   79.80 -0.2309 -0.0092  0.2216  1013.3750  0.160296 -385.884310 -385.876895 -385.875951 -385.915921  30.019 -1909.400073 -1921.634616 -1932.303524 -1779.981362
71499    gdb_71500             CC12CC3C1NC(=O)C23       2.91649    1.606570    1.414760   3.7953   75.95 -0.2356  0.0157  0.2513   986.0933  0.149256 -401.945623 -401.938325 -401.937380 -401.976990  29.568 -1799.270361 -1810.689142 -1820.764427 -1676.075911
71500    gdb_71501             CC12CC3C1OC(=N)C23       2.97555    1.617580    1.427680   3.0075   77.50 -0.2511  0.0218  0.2729   985.0726  0.149334 -401.928367 -401.921209 -401.920265 -401.959679  28.994 -1788.442066 -1799.948698 -1810.024610 -1665.213103
71501    gdb_71502             CC12CC3C1OC(=O)C23       2.99356    1.619620    1.426260   4.4007   71.91 -0.2622  0.0036  0.2658   965.8042  0.137185 -421.829194 -421.822195 -421.821251 -421.860419  28.023 -1738.481054 -1749.198908 -1758.681824 -1621.935062
71502    gdb_71503             CC12CN3C1CC(=O)C23       2.82959    1.592080    1.422600   3.5011   76.13 -0.2400 -0.0233  0.2167   993.1291  0.148437 -401.909319 -401.901966 -401.901021 -401.940932  29.374 -1776.489274 -1787.873542 -1797.948827 -1653.449192
71503    gdb_71504             CC12NC3C1NC(=O)C23       3.01585    1.576190    1.404610   2.4030   72.15 -0.2278  0.0081  0.2358   971.9219  0.137667 -417.978658 -417.971427 -417.970482 -418.010030  29.003 -1671.395949 -1681.967593 -1691.449882 -1554.582011
71504    gdb_71505             CC12NC3C1OC(=N)C23       3.08068    1.586200    1.419980   1.6354   73.75 -0.2433  0.0127  0.2560   970.5511  0.137725 -417.960182 -417.953105 -417.952161 -417.991480  28.398 -1659.802093 -1670.470374 -1679.953290 -1542.941720
71505    gdb_71506             CC12NC3C1OC(=O)C23       3.10050    1.587790    1.418040   3.2898   68.16 -0.2439 -0.0059  0.2380   951.2954  0.125546 -437.860609 -437.853687 -437.852743 -437.891821  27.452 -1609.590078 -1619.467070 -1628.356990 -1499.413303
71506    gdb_71507             CC12OC3C1CC(=O)C23       2.99593    1.515290    1.401620   2.0119   71.98 -0.2309 -0.0214  0.2096   985.2866  0.135585 -421.795681 -421.788371 -421.787426 -421.827288  29.078 -1717.451345 -1727.974043 -1737.456332 -1601.145062
71507    gdb_71508             CC12OC3C1NC(=O)C23       3.09652    1.556460    1.399840   2.7095   68.41 -0.2356  0.0034  0.2389   959.1817  0.124420 -437.856612 -437.849406 -437.848461 -437.887994  28.651 -1607.081924 -1616.780704 -1625.669996 -1497.011826
71508    gdb_71509             CC12OC3C1OC(=N)C23       3.16593    1.564590    1.416610   1.6005   69.93 -0.2487  0.0079  0.2566   957.7055  0.124474 -437.837623 -437.830579 -437.829634 -437.868923  28.036 -1595.166156 -1604.966592 -1613.855884 -1485.044602
71509    gdb_71510             CC12OC3C1OC(=O)C23       3.18705    1.565980    1.414730   2.5552   64.44 -0.2519 -0.0111  0.2408   938.3761  0.112274 -457.737894 -457.730996 -457.730052 -457.769115  27.103 -1544.856249 -1553.859749 -1562.156673 -1441.422686
71510    gdb_71511             OC12CC3C1CC(=O)C23       2.93246    1.562530    1.436670   3.2413   72.60 -0.2317 -0.0096  0.2221   966.5582  0.136894 -421.811887 -421.804809 -421.803865 -421.843169  28.742 -1727.620756 -1738.289036 -1747.771952 -1611.110532
71511    gdb_71512             OC12CC3C1NC(=O)C23       3.03249    1.604610    1.436270   3.7594   68.71 -0.2374  0.0138  0.2512   940.5375  0.125842 -437.872506 -437.865553 -437.864609 -437.903555  28.248 -1617.055552 -1626.913091 -1635.803011 -1506.776493
71512    gdb_71513             OC12CC3C1OC(=N)C23       3.08919    1.620140    1.447210   4.1049   70.26 -0.2468  0.0218  0.2686   939.7768  0.125755 -437.853058 -437.846201 -437.845257 -437.884082  27.787 -1604.851757 -1614.769537 -1623.659457 -1494.557011
71513    gdb_71514             OC12CC3C1OC(=O)C23       3.10836    1.623410    1.446220   5.3162   64.69 -0.2646  0.0032  0.2678   920.2301  0.113588 -457.753944 -457.747236 -457.746292 -457.784905  26.817 -1554.927769 -1564.050495 -1572.347419 -1451.331053
71514    gdb_71515             OC12CN3C1CC(=O)C23       2.94258    1.589080    1.446350   3.1960   69.24 -0.2421 -0.0246  0.2175   946.2136  0.125085 -437.839283 -437.832288 -437.831344 -437.870528  28.030 -1596.207821 -1606.039004 -1614.928924 -1486.051754
71515    gdb_71516               CC12CC3C1CC23C#C       2.47834    1.554140    1.439070   0.7016   87.58 -0.2466  0.0420  0.2886  1042.9613  0.158174 -348.657717 -348.649570 -348.648626 -348.689924  32.614 -1903.886779 -1915.662613 -1926.331521 -1775.098087
71516    gdb_71517               CC12CC3C1CC23C#N       2.47905    1.564480    1.449400   4.2699   81.66 -0.2899  0.0219  0.3118  1017.4623  0.148066 -364.765018 -364.757256 -364.756312 -364.797027  30.442 -1822.614951 -1833.743195 -1843.819107 -1700.079386
71517    gdb_71518               CC12CC3C1NC23C#N       2.52320    1.567980    1.461630   4.3122   78.04 -0.2507  0.0046  0.2553   997.3033  0.136611 -380.796758 -380.789130 -380.788186 -380.828672  29.721 -1693.927915 -1704.251066 -1713.733982 -1577.710111
71518    gdb_71519               CC12CC3C1OC23C#C       2.54042    1.568810    1.453920   1.9925   79.83 -0.2343  0.0135  0.2477  1006.6415  0.133812 -384.568975 -384.561026 -384.560082 -384.601083  31.331 -1711.867142 -1721.989490 -1731.472406 -1596.131265
71519    gdb_71520               CC12CC3C1OC23C#N       2.54193    1.579420    1.463740   4.6127   74.04 -0.2579 -0.0091  0.2489   981.8393  0.123498 -400.672287 -400.664694 -400.663750 -400.704215  29.285 -1628.092181 -1637.548741 -1646.438661 -1518.620726
71520    gdb_71521               CC12CC3N1CC23C#C       2.60022    1.524020    1.426900   1.3349   83.45 -0.2398  0.0327  0.2725  1028.8960  0.146439 -364.690442 -364.682395 -364.681451 -364.722607  31.875 -1775.817840 -1786.767244 -1796.843156 -1653.380166
71521    gdb_71522               CC12CC3N1CC23C#N       2.59789    1.534190    1.436720   2.5472   77.73 -0.2583  0.0118  0.2701  1003.3153  0.136181 -380.796528 -380.788833 -380.787889 -380.828522  29.811 -1693.783588 -1704.064695 -1713.547611 -1577.615984
71522    gdb_71523               CC12CN3C1CC23C#C       2.51733    1.580760    1.445300   2.0454   83.78 -0.2317  0.0227  0.2544  1021.2930  0.146358 -364.687944 -364.679881 -364.678937 -364.720109  31.914 -1774.250322 -1785.189686 -1795.265598 -1651.812648
71523    gdb_71524               CC12CN3C1CC23C#N       2.51691    1.592490    1.456040   4.6093   77.90 -0.2531  0.0016  0.2547   996.0342  0.136125 -380.792863 -380.785171 -380.784227 -380.824832  29.818 -1691.483767 -1701.766757 -1711.249673 -1575.300476
71524    gdb_71525               CC12NC3C1CC23C#N       2.52504    1.574100    1.436420   3.2794   78.01 -0.2463  0.0128  0.2591   999.7473  0.136576 -380.801046 -380.793371 -380.792427 -380.833050  29.796 -1696.618674 -1706.912331 -1716.395247 -1580.457345
71525    gdb_71526               CC12NC3C1NC23C#C       2.57278    1.559130    1.435600   1.0339   80.23 -0.2275  0.0164  0.2439  1006.5665  0.135273 -380.726788 -380.718866 -380.717922 -380.758910  31.193 -1650.021110 -1660.159773 -1669.642689 -1533.933828
71526    gdb_71527               CC12NC3C1NC23C#N       2.57473    1.568760    1.444580   3.0252   74.50 -0.2487 -0.0054  0.2433   981.7165  0.124944 -396.831263 -396.823698 -396.822753 -396.863204  29.143 -1566.975942 -1576.449445 -1585.338738 -1457.152454
71527    gdb_71528               CC12NC3C1OC23C#C       2.59358    1.565760    1.433220   1.5618   76.27 -0.2393  0.0036  0.2430   992.6211  0.122245 -400.603004 -400.595142 -400.594198 -400.635109  30.673 -1584.616475 -1593.904235 -1602.794155 -1475.256089
71528    gdb_71529               CC12NC3C1OC23C#N       2.59736    1.574520    1.440890   3.2319   70.62 -0.2601 -0.0191  0.2410   968.4238  0.111832 -416.705533 -416.698018 -416.697074 -416.737464  28.673 -1500.350174 -1508.966500 -1517.263424 -1397.257975
71529    gdb_71530               CC12OC3C1CC23C#C       2.56432    1.572660    1.416700   1.7073   79.94 -0.2338  0.0322  0.2660  1011.5439  0.133678 -384.573040 -384.565030 -384.564086 -384.605230  31.495 -1714.417966 -1724.502036 -1733.984952 -1598.733545
71530    gdb_71531               CC12OC3C1CC23C#N       2.56559    1.583740    1.426470   4.4522   74.19 -0.2557  0.0104  0.2661   986.0365  0.123494 -400.678934 -400.671305 -400.670361 -400.710923  29.347 -1632.263233 -1641.697203 -1650.587123 -1522.830056
71531    gdb_71532               CC12OC3C1NC23C#C       2.61507    1.565770    1.423370   0.9092   76.50 -0.2404  0.0159  0.2563   993.7812  0.122062 -400.604414 -400.596523 -400.595579 -400.636540  30.790 -1585.501262 -1594.770825 -1603.660745 -1476.154054
71532    gdb_71533               CC12OC3C1NC23C#N       2.61689    1.576560    1.433170   3.9698   70.78 -0.2630 -0.0067  0.2563   968.5066  0.111754 -416.708195 -416.700669 -416.699725 -416.740132  28.717 -1502.020603 -1510.630026 -1518.926950 -1398.932169
71533    gdb_71534               CC12OC3C1OC23C#C       2.63810    1.570640    1.419720   0.6267   72.73 -0.2472  0.0021  0.2493   980.2905  0.108963 -420.480057 -420.472225 -420.471281 -420.512170  30.274 -1519.737064 -1528.155097 -1536.452021 -1417.119262
71534    gdb_71535               CC12OC3C1OC23C#N       2.64244    1.579980    1.427890   3.8698   67.07 -0.2717 -0.0215  0.2502   955.8149  0.098566 -436.581814 -436.574334 -436.573390 -436.613748  28.255 -1434.986326 -1442.736062 -1450.439990 -1338.633574
71535    gdb_71536               NC12CC3C1NC23C#N       3.89358    1.070450    1.037340   7.5793  104.09 -0.1378 -0.0659  0.0719  1179.5222  0.122176 -396.821921 -396.813355 -396.812411 -396.855011  32.439 -1561.113753 -1569.959120 -1578.849040 -1452.011273
71536    gdb_71537               NC12CC3C1OC23C#N       2.61107    1.560080    1.455890   3.8134   71.49 -0.2453 -0.0085  0.2368   962.5218  0.112764 -416.720250 -416.712861 -416.711916 -416.751960  28.848 -1509.585224 -1518.280616 -1526.576912 -1406.354346
71537    gdb_71538               NC12CN3C1CC23C#N       2.58652    1.578200    1.449880   4.1071   75.28 -0.2515  0.0027  0.2542   975.0042  0.125291 -396.841634 -396.834114 -396.833170 -396.873406  29.440 -1573.483838 -1582.985579 -1591.875499 -1463.554301
71538    gdb_71539               OC12CC3C1CC23C#C       2.55891    1.565220    1.460720   1.8564   80.16 -0.2458  0.0435  0.2893   996.2770  0.134676 -384.583293 -384.575431 -384.574486 -384.615226  31.408 -1720.851816 -1731.028757 -1740.511046 -1605.006125
71539    gdb_71540               OC12CC3C1CC23C#N       2.57010    1.563620    1.465830   3.3834   74.49 -0.2720  0.0179  0.2899   972.4301  0.124696 -400.692264 -400.684854 -400.683910 -400.723953  29.119 -1640.627928 -1650.199323 -1659.089243 -1531.006498
71540    gdb_71541               OC12CC3C1NC23C#C       2.61025    1.556460    1.457890   1.4670   76.63 -0.2361  0.0230  0.2591   979.9265  0.123467 -400.618985 -400.611386 -400.610442 -400.650715  30.454 -1594.644696 -1604.097492 -1612.987412 -1485.048994
71541    gdb_71542               OC12CC3C1NC23C#N       2.61556    1.564750    1.466700   4.3358   70.92 -0.2586  0.0011  0.2598   955.2708  0.113218 -416.723784 -416.716565 -416.715621 -416.755328  28.315 -1511.802840 -1520.604909 -1528.901833 -1408.467796
71542    gdb_71543               OC12CC3C1OC23C#C       2.62934    1.561160    1.454910   2.8696   72.74 -0.2328  0.0103  0.2431   966.9996  0.110198 -420.493246 -420.485571 -420.484627 -420.525138  30.148 -1528.013280 -1536.529833 -1544.826757 -1425.256799
71543    gdb_71544               OC12CC3C1OC23C#N       2.63484    1.569100    1.464190   4.4561   67.15 -0.2571 -0.0120  0.2451   942.5380  0.099938 -436.596340 -436.589064 -436.588120 -436.627997  28.028 -1444.101522 -1451.979270 -1459.683198 -1347.574950
71544    gdb_71545               OC12CN3C1CC23C#C       2.61399    1.574960    1.461040   1.6665   76.70 -0.2461  0.0184  0.2646   976.3702  0.123019 -400.617758 -400.610049 -400.609105 -400.649593  30.557 -1593.874743 -1603.258512 -1612.148432 -1484.344929
71545    gdb_71546               OC12CN3C1CC23C#N       2.61859    1.584530    1.470990   3.4629   71.04 -0.2703 -0.0022  0.2681   951.4729  0.112765 -416.722380 -416.715052 -416.714107 -416.754012  28.441 -1510.921818 -1519.655488 -1527.951785 -1407.641994
71546    gdb_71547               CC12CC3C1CC23C=O       2.53963    1.474540    1.388700   3.0357   81.50 -0.2414 -0.0259  0.2155  1055.4928  0.158286 -385.832552 -385.824425 -385.823481 -385.865149  31.390 -1876.921462 -1888.709219 -1899.378127 -1748.121475
71547    gdb_71548               CC12CC3C1NC23C=O       2.61775    1.478110    1.395440   3.5942   77.97 -0.2364 -0.0319  0.2046  1034.9485  0.146821 -401.866491 -401.858490 -401.857546 -401.898987  30.681 -1749.614319 -1760.591961 -1770.667873 -1627.128327
71548    gdb_71549               CC12CC3C1OC23C=O       2.63060    1.504940    1.400630   4.3233   74.12 -0.2452 -0.0371  0.2080  1016.1655  0.133806 -421.743130 -421.735198 -421.734254 -421.775574  30.174 -1684.475119 -1694.607507 -1704.090423 -1568.694061
71549    gdb_71550               CC12CC3N1CC23C=O       2.65100    1.455820    1.380970   2.2147   77.43 -0.2271 -0.0359  0.1911  1039.6273  0.146357 -401.863702 -401.855599 -401.854655 -401.896403  30.811 -1747.864196 -1758.777833 -1768.853745 -1625.506844
71550    gdb_71551               CC12CN3C1CC23C=O       2.54094    1.517680    1.407220   3.1788   77.51 -0.2423 -0.0388  0.2035  1029.6211  0.146299 -401.861808 -401.853696 -401.852752 -401.894529  30.826 -1746.675694 -1757.583683 -1767.659595 -1624.330892
71551    gdb_71552               CC12NC3C1NC23C=O       2.44481    1.621970    1.501170   1.6880   73.90 -0.2311 -0.0452  0.1860   980.1393  0.135252 -417.902102 -417.894132 -417.893187 -417.934680  30.109 -1623.356370 -1633.464285 -1642.946574 -1507.299208
71552    gdb_71553               CC12NC3C1OC23C=O       2.70792    1.482780    1.378860   3.1186   70.45 -0.2400 -0.0448  0.1951  1004.7707  0.122073 -437.775552 -437.767666 -437.766722 -437.808073  29.610 -1556.216045 -1565.488118 -1574.378038 -1446.860679
71553    gdb_71554               CC12OC3C1CC23C=O       2.63601    1.478490    1.372380   2.3417   73.62 -0.2332 -0.0341  0.1991  1023.4267  0.133763 -421.748098 -421.740069 -421.739125 -421.780775  30.311 -1687.592584 -1697.664104 -1707.147020 -1571.957736
71554    gdb_71555               CC12OC3C1NC23C=O       2.73158    1.466210    1.375980   2.3326   70.29 -0.2394 -0.0409  0.1985  1006.1788  0.122119 -437.779147 -437.771261 -437.770317 -437.811676  29.632 -1558.471940 -1567.744013 -1576.633933 -1449.121594
71555    gdb_71556               CC12OC3C1OC23C=O       2.75103    1.483570    1.374920   2.8673   66.71 -0.2457 -0.0469  0.1988   990.4893  0.108906 -457.653742 -457.645894 -457.644950 -457.686271  29.164 -1492.050112 -1500.457478 -1508.754402 -1389.437330
71556    gdb_71557               OC12CC3C1CC23C=O       2.47695    1.604270    1.497290   1.4939   74.31 -0.2424 -0.0323  0.2100   975.6485  0.134881 -421.759893 -421.752069 -421.751125 -421.792330  30.095 -1694.994053 -1705.194212 -1714.677128 -1579.208602
71557    gdb_71558               OC12CC3C1NC23C=O       2.70706    1.477270    1.409220   3.1591   70.92 -0.2447 -0.0332  0.2115   989.9038  0.123590 -437.794592 -437.787042 -437.786097 -437.826663  29.185 -1568.163816 -1577.646732 -1586.536025 -1458.526071
71558    gdb_71559               OC12CC3C1OC23C=O       2.72480    1.497010    1.406060   3.4554   67.25 -0.2508 -0.0387  0.2121   974.4948  0.110505 -457.670134 -457.662625 -457.661681 -457.702193  28.723 -1502.336240 -1510.956331 -1519.253255 -1399.428529
71559    gdb_71560               OC12CN3C1CC23C=O       2.43072    1.739250    1.531560   1.0011   69.46 -0.2596 -0.0509  0.2088   937.8558  0.123087 -437.791353 -437.783598 -437.782654 -437.823987  29.304 -1566.131315 -1575.485591 -1584.375511 -1456.846857
71560    gdb_71561               CC12CC3C1CC2C3=O       2.95870    1.646010    1.475830   3.2790   78.94 -0.2289 -0.0011  0.2278   977.2866  0.160662 -385.882397 -385.875140 -385.874196 -385.913649  29.805 -1908.199648 -1920.533338 -1931.202246 -1778.555661
71561    gdb_71562               CC12CC3C1OC2C3=O       3.02951    1.663500    1.491670   3.5902   71.32 -0.2280 -0.0177  0.2102   941.7845  0.136483 -421.797176 -421.790108 -421.789164 -421.828360  28.443 -1718.389471 -1729.064026 -1738.546942 -1601.817751
71562    gdb_71563               CC12CC3N1CC2C3=O       3.10440    1.666640    1.499240   2.4770   75.18 -0.2201 -0.0121  0.2080   948.2100  0.148918 -401.916510 -401.909375 -401.908431 -401.947669  29.050 -1781.001691 -1792.522757 -1802.598669 -1657.676720
71563    gdb_71564               CC12NC3C1NC2C3=O       3.03815    1.678860    1.500000   4.8321   71.50 -0.2218 -0.0122  0.2096   935.4499  0.137482 -417.947265 -417.940206 -417.939262 -417.978373  28.674 -1651.696559 -1662.376135 -1671.859051 -1534.716959
71564    gdb_71565               CC12NC3C1OC2C3=O       3.09114    1.684210    1.503920   4.0726   67.77 -0.2242 -0.0239  0.2002   919.3621  0.124751 -437.829721 -437.822742 -437.821798 -437.860832  27.931 -1590.207580 -1600.048804 -1608.938724 -1479.967426
71565    gdb_71566               CC12OC3C1CC2C3=O       3.03261    1.689720    1.507010   3.6229   71.30 -0.2265 -0.0156  0.2109   934.2811  0.136369 -421.801214 -421.794126 -421.793182 -421.832415  28.538 -1720.923352 -1731.585358 -1741.068274 -1604.362300
71566    gdb_71567               CC12OC3C1NC2C3=O       3.04735    1.700840    1.517030   4.1622   67.71 -0.2233 -0.0226  0.2007   916.2181  0.124742 -437.831665 -437.824675 -437.823730 -437.862796  27.969 -1591.427457 -1601.261778 -1610.151071 -1481.199854
71567    gdb_71568               CC12OC3C1OC2C3=O       3.09986    1.704920    1.521250   3.1167   64.10 -0.2298 -0.0348  0.1950   900.3168  0.112052 -457.713422 -457.706537 -457.705593 -457.744527  27.167 -1529.499849 -1538.511506 -1546.808430 -1425.993495
71568    gdb_71569               OC12CC3C1CC2C3=O       3.01693    1.671490    1.489230   2.2764   71.71 -0.2335 -0.0053  0.2282   927.1901  0.137064 -421.807508 -421.800519 -421.799574 -421.838527  28.665 -1724.872894 -1735.597023 -1745.079311 -1608.197635
71569    gdb_71570               OC12CC3C1NC2C3=O       3.03654    1.682290    1.500170   3.4310   67.90 -0.2241 -0.0108  0.2134   908.3568  0.125573 -437.838876 -437.831988 -437.831043 -437.869837  28.044 -1595.952425 -1605.850752 -1614.740044 -1485.618145
71570    gdb_71571               OC12CC3C1OC2C3=O       3.07653    1.687810    1.504600   3.1562   64.17 -0.2326 -0.0220  0.2105   892.9909  0.112678 -457.719520 -457.712679 -457.711735 -457.750529  27.378 -1533.326399 -1542.365666 -1550.662590 -1429.759804
71571    gdb_71572              CC12CC3(C)OC1C3N2       3.24889    1.475060    1.456550   1.6355   78.34 -0.2270  0.0792  0.3063  1026.3184  0.171465 -403.110681 -403.102889 -403.101945 -403.142293  31.912 -1902.503122 -1915.389019 -1926.650923 -1766.091450
71572    gdb_71573              CC12CC3(C)OC1C3O2       3.32776    1.476360    1.472600   0.4775   74.58 -0.2358  0.0752  0.3110  1007.1227  0.158519 -422.991531 -422.983793 -422.982849 -423.023133  31.356 -1840.006363 -1852.037593 -1862.706501 -1710.325980
71573    gdb_71574              CC12CC3(O)CC1C3O2       3.21440    1.487940    1.457920   1.0053   74.19 -0.2236  0.0768  0.3004   996.6721  0.159365 -422.992367 -422.984796 -422.983852 -423.023699  31.413 -1840.530960 -1852.666984 -1863.335892 -1710.681150
71574    gdb_71575              CC12CC3C1CC3(C)C2       3.00402    1.441620    1.436500   0.0132   89.44 -0.2637  0.0949  0.3587  1091.4147  0.207079 -351.141492 -351.133428 -351.132483 -351.173192  33.877 -2206.774705 -2222.156834 -2235.197098 -2050.925943
71575    gdb_71576              CC12CC3C1CC3(C)O2       2.92673    1.559980    1.539190   1.2396   82.43 -0.2352  0.0948  0.3301  1023.4904  0.182571 -387.070125 -387.062201 -387.061257 -387.101775  32.770 -2025.658038 -2039.350284 -2051.205184 -1882.892838
71576    gdb_71577              CC12CC3C1CC3(O)C2       3.03185    1.460770    1.459940   1.3143   81.91 -0.2509  0.0803  0.3312  1038.0854  0.183645 -387.068050 -387.060332 -387.059388 -387.099422  32.628 -2024.355957 -2038.177470 -2050.032370 -1881.416309
71577    gdb_71578              CC12CC3C1OC3(C)C2       3.15376    1.476650    1.442640   1.5165   81.85 -0.2321  0.0922  0.3243  1048.2618  0.182844 -387.067395 -387.059480 -387.058536 -387.099066  32.637 -2023.944938 -2037.642832 -2049.497732 -1881.192916
71578    gdb_71579              CC12CC3N1CC3(O)C2       3.11226    1.494960    1.487150   0.5981   78.17 -0.2260  0.0718  0.2977  1007.1632  0.171985 -403.105023 -403.097408 -403.096464 -403.136348  31.852 -1898.952676 -1911.949642 -1923.211546 -1762.360909
71579    gdb_71580              CC12CN3C1CC3(C)C2       3.09161    1.473030    1.463360   1.5468   85.58 -0.2210  0.0906  0.3116  1060.6077  0.195366 -367.178548 -367.170553 -367.169608 -367.210247  33.162 -2081.423508 -2095.959754 -2108.407022 -1931.951491
71580    gdb_71581              OC12CC3C1CC3(O)C2       3.07567    1.483600    1.477940   0.8761   74.46 -0.2518  0.0749  0.3267   984.9622  0.160100 -422.993440 -422.985983 -422.985039 -423.024601  31.470 -1841.204277 -1853.411837 -1864.080745 -1711.247163
71581    gdb_71582               CC12CC3C1C=CCN23       2.67949    1.754140    1.652610   1.0520   83.95 -0.2106  0.0152  0.2258   960.7968  0.172589 -365.959895 -365.952534 -365.951590 -365.991104  30.614 -1944.559402 -1957.716383 -1968.978287 -1808.150868
71582    gdb_71583               CC12CC3C1CC=CC23       2.62790    1.685260    1.588990   0.2844   87.42 -0.2273  0.0203  0.2475  1000.3266  0.184953 -349.931918 -349.924528 -349.923584 -349.963172  30.958 -2075.607754 -2089.635718 -2101.490618 -1932.850084
71583    gdb_71584               CC12CC3C1OC=NC23       2.75510    1.816870    1.667620   1.8905   74.83 -0.2440  0.0143  0.2583   913.8714  0.150121 -401.924720 -401.917792 -401.916848 -401.955696  28.168 -1786.153540 -1797.804500 -1807.880412 -1662.713735
71584    gdb_71585               CC12CN3C1CC=CC23       2.66103    1.708610    1.596740   1.8705   83.73 -0.2191  0.0074  0.2265   980.6595  0.173211 -365.958839 -365.951513 -365.950569 -365.990092  30.298 -1943.896753 -1957.075697 -1968.337601 -1807.515829
71585    gdb_71586               CC12NC3C1OC=NC23       2.84452    1.780720    1.664440   0.6046   71.19 -0.2316  0.0068  0.2385   898.5618  0.138529 -417.958574 -417.951731 -417.950787 -417.989536  27.513 -1658.793059 -1669.608176 -1679.091092 -1541.721842
71586    gdb_71587               CC12OC3C1CC=CC23       2.77700    1.630430    1.583140   1.9601   79.61 -0.2281  0.0097  0.2379   972.1162  0.160325 -385.847191 -385.839889 -385.838945 -385.878473  29.981 -1886.107566 -1898.413018 -1909.081926 -1756.482405
71587    gdb_71588               CC12OC3C1OC=NC23       2.92022    1.750930    1.661150   1.2279   67.35 -0.2373  0.0016  0.2389   886.2743  0.125377 -437.836258 -437.829431 -437.828487 -437.867251  27.143 -1594.309606 -1604.246211 -1613.136131 -1483.995407
71588    gdb_71589               OC12CC3C1CC=CC23       2.71168    1.692440    1.616000   1.0356   80.14 -0.2235  0.0199  0.2434   954.2103  0.161533 -385.859061 -385.851980 -385.851036 -385.890026  29.728 -1893.556098 -1906.000229 -1916.669137 -1763.732016
71589    gdb_71590               OC12CC3C1OC=NC23       2.84204    1.828950    1.702060   1.8164   67.60 -0.2430  0.0119  0.2550   867.0250  0.126574 -437.849997 -437.843366 -437.842422 -437.880686  26.961 -1602.930952 -1612.990549 -1621.880469 -1492.425990
71590    gdb_71591               OC12CN3C1CC=CC23       2.74335    1.714930    1.626910   1.4425   76.78 -0.2314  0.0057  0.2371   933.7081  0.149773 -401.888586 -401.881564 -401.880620 -401.919550  29.048 -1763.479130 -1775.071104 -1785.147016 -1640.031795
71591    gdb_71592                CC12CC3C1CCC23C       2.01458    1.915610    1.635700   0.2136   89.27 -0.2677  0.0855  0.3533  1040.5292  0.206864 -351.139872 -351.131480 -351.130536 -351.172033  34.244 -2205.758141 -2220.934446 -2233.975338 -2050.198660
71592    gdb_71593                CC12CC3C1CCC23O       2.08443    1.925000    1.680820   1.2369   81.88 -0.2502  0.0761  0.3263   989.0594  0.183460 -387.067587 -387.059497 -387.058553 -387.099437  33.019 -2024.065420 -2037.653500 -2049.508400 -1881.425722
71593    gdb_71594                CC12CC3C1COC23C       2.07925    1.953110    1.700560   1.3039   82.11 -0.2290  0.0929  0.3219   989.6174  0.182831 -387.064679 -387.056552 -387.055608 -387.096645  32.761 -2022.240624 -2035.805486 -2047.660386 -1879.673717
71594    gdb_71595                CC12CC3C1OCC23C       2.04862    1.955620    1.674080   1.5867   81.81 -0.2309  0.0824  0.3134   994.4514  0.182983 -387.061206 -387.053087 -387.052143 -387.093168  32.700 -2020.061285 -2033.631167 -2045.486067 -1877.491868
71595    gdb_71596                CC12CC3C1OCC23O       2.11851    1.963050    1.717610   1.2540   74.51 -0.2356  0.0629  0.2985   944.3574  0.159472 -422.986055 -422.978212 -422.977268 -423.017762  31.492 -1836.570123 -1848.535465 -1859.204373 -1706.955629
71596    gdb_71597                CC12CC3N1CCC23O       2.07459    2.020960    1.708690   1.8396   78.36 -0.2253  0.0694  0.2947   960.0613  0.171510 -403.100762 -403.092733 -403.091789 -403.132601  32.413 -1896.278860 -1909.016037 -1920.277941 -1760.009633
71597    gdb_71598                CC12CCC3C1CC23O       2.06821    1.948120    1.661450   1.1304   81.91 -0.2515  0.0794  0.3309   991.8408  0.183571 -387.067710 -387.059640 -387.058696 -387.099557  32.976 -2024.142604 -2037.743234 -2049.598134 -1881.501023
71598    gdb_71599                CC12CCC3C1OC23C       2.12313    1.927100    1.608960   1.8978   81.62 -0.2233  0.0799  0.3032  1004.6813  0.182343 -387.056214 -387.047948 -387.047004 -387.088328  33.198 -2016.928760 -2030.406398 -2042.261298 -1874.454724
71599    gdb_71600                CC12CCC3N1CC23O       2.09063    1.979340    1.677190   1.4454   78.49 -0.2364  0.0747  0.3111   969.8835  0.171845 -403.101440 -403.093426 -403.092482 -403.133325  32.288 -1896.704311 -1909.450901 -1920.712805 -1760.463949
71600    gdb_71601                CC12CN3C1CCC23C       2.04221    1.947090    1.648930   1.8057   85.50 -0.2188  0.0831  0.3019  1018.7889  0.195237 -367.170823 -367.162501 -367.161557 -367.203005  33.562 -2076.576001 -2090.907051 -2103.354947 -1927.407071
71601    gdb_71602                CC12COC3C1CC23O       2.10839    1.980240    1.700140   1.5073   74.47 -0.2267  0.0752  0.3019   946.4899  0.159490 -422.987482 -422.979631 -422.978687 -423.019199  31.521 -1837.465579 -1849.425900 -1860.094808 -1707.857360
71602    gdb_71603                CC12COC3C1OC23C       2.15864    1.961170    1.640460   1.4639   74.39 -0.2328  0.0794  0.3122   960.4925  0.158334 -422.974359 -422.966352 -422.965408 -423.006309  31.652 -1829.230778 -1841.093208 -1851.762116 -1699.768769
71603    gdb_71604                CC12NC3C1OCC23O       2.17135    1.970220    1.696190   2.1805   70.84 -0.2283  0.0531  0.2814   926.5762  0.148079 -439.018854 -439.011132 -439.010188 -439.050490  30.782 -1708.547620 -1719.699710 -1729.775622 -1585.265947
71604    gdb_71605                CC12OC3C1CCC23O       2.18680    1.945130    1.646660   1.5943   74.16 -0.2344  0.0774  0.3117   954.4303  0.159422 -422.984840 -422.977099 -422.976155 -423.016491  31.424 -1835.807700 -1847.837047 -1858.505955 -1706.158065
71605    gdb_71606                CC12OC3C1COC23C       2.18417    1.965590    1.660670   1.1729   74.71 -0.2313  0.0820  0.3133   956.5563  0.158253 -422.977730 -422.969735 -422.968790 -423.009648  31.697 -1831.346111 -1843.216071 -1853.884352 -1701.864021
71606    gdb_71607                CC12OC3C1OCC23O       2.21850    1.976480    1.675700   0.4935   67.10 -0.2415  0.0605  0.3020   912.3119  0.135164 -458.899544 -458.891990 -458.891045 -458.931103  30.056 -1645.950459 -1656.319418 -1665.801707 -1529.358032
71607    gdb_71608                CC12OCC3C1CC23O       2.12764    1.995350    1.717530   2.4962   74.86 -0.2304  0.0749  0.3053   942.7348  0.159462 -422.990746 -422.982958 -422.982014 -423.022363  31.486 -1839.513768 -1851.513623 -1862.182531 -1709.842798
71608    gdb_71609                OC12CC3C1CCC23O       2.12399    1.973920    1.697330   1.7982   74.34 -0.2481  0.0683  0.3163   941.7115  0.160187 -422.995606 -422.987860 -422.986916 -423.027126  31.704 -1842.563462 -1854.589672 -1865.258580 -1712.831624
71609    gdb_71610                OC12CC3C1OCC23O       2.16556    2.004400    1.732370   2.6316   67.09 -0.2374  0.0558  0.2933   898.1845  0.136061 -458.912057 -458.904577 -458.903633 -458.943378  30.204 -1653.802480 -1664.217874 -1673.700790 -1537.060705
71610    gdb_71611                CC12CC3C1CCC3C2       2.77917    1.671460    1.532900   0.0901   87.96 -0.2716  0.0866  0.3581  1026.3347  0.209645 -351.170773 -351.163434 -351.162490 -351.201859  31.638 -2225.148797 -2240.985869 -2254.026761 -2068.914743
71611    gdb_71612                CC12CC3C1CCC3O2       2.81760    1.766820    1.610350   1.3846   81.10 -0.2298  0.0887  0.3185   969.4947  0.185324 -387.096665 -387.089493 -387.088549 -387.127674  30.401 -2042.312127 -2056.476260 -2068.331160 -1899.144693
71612    gdb_71613                CC12CC3C1COC3C2       2.88333    1.691670    1.560440   1.6595   80.72 -0.2346  0.0859  0.3206   979.2376  0.185614 -387.091255 -387.084155 -387.083211 -387.122214  30.117 -2038.917303 -2053.126617 -2064.981517 -1895.718494
71613    gdb_71614                CC12CC3C1COC3O2       2.94276    1.791280    1.635410   2.5016   73.59 -0.2409  0.0879  0.3288   923.1247  0.161596 -423.022660 -423.015810 -423.014866 -423.053451  28.678 -1859.540090 -1872.128548 -1882.797456 -1729.350798
71614    gdb_71615                CC12CC3C1OCC3C2       2.86087    1.718820    1.576000   1.4241   80.82 -0.2303  0.0929  0.3232   976.5828  0.185832 -387.092751 -387.085677 -387.084733 -387.123683  30.013 -2039.856056 -2054.081686 -2065.936586 -1896.640305
71615    gdb_71616                CC12CC3C1OCC3O2       2.88601    1.815580    1.656700   1.6492   74.08 -0.2241  0.0905  0.3147   921.5672  0.161313 -423.015486 -423.008594 -423.007650 -423.046301  28.810 -1855.038341 -1867.600443 -1878.269351 -1724.864109
71616    gdb_71617                CC12CC3CCC1C3O2       2.95527    1.665200    1.550090   1.6963   80.22 -0.2331  0.0869  0.3200   986.9690  0.185526 -387.094325 -387.087149 -387.086205 -387.125373  30.367 -2040.843756 -2055.005379 -2066.860279 -1897.700795
71617    gdb_71618                CC12CC3COC1C3O2       3.04589    1.705800    1.594560   1.0282   73.33 -0.2419  0.0846  0.3265   938.2260  0.161395 -423.015069 -423.008129 -423.007185 -423.045976  28.852 -1854.776669 -1867.308652 -1877.977560 -1724.660168
71618    gdb_71619                CC12CC3OCC1C3O2       3.07461    1.681870    1.579730   1.4025   73.14 -0.2305  0.0902  0.3207   940.0603  0.161344 -423.012868 -423.005933 -423.004989 -423.043770  28.889 -1853.395522 -1865.930642 -1876.599550 -1723.275883
71619    gdb_71620                OC12CC3C1CCC3C2       2.81038    1.703980    1.561500   1.2413   80.54 -0.2473  0.0790  0.3263   974.0096  0.186235 -387.096752 -387.089692 -387.088748 -387.127606  30.430 -2042.366720 -2056.601134 -2068.456034 -1899.102023
71620    gdb_71621                OC12CC3C1COC3C2       2.91828    1.723980    1.589710   1.6485   73.39 -0.2389  0.0735  0.3123   927.2521  0.162133 -423.016740 -423.009912 -423.008968 -423.047471  28.942 -1855.825237 -1868.427500 -1879.096408 -1725.598294
71621    gdb_71622                OC12CC3C1OCC3C2       2.90359    1.746250    1.603680   2.6680   73.38 -0.2333  0.0746  0.3079   925.7320  0.162143 -423.017340 -423.010502 -423.009558 -423.048080  28.919 -1856.201742 -1868.797731 -1879.466639 -1725.980447
71622    gdb_71623                CC12CC3C1CCCC23       2.56296    1.576570    1.508130   0.2510   89.14 -0.2749  0.0857  0.3606  1065.8270  0.209032 -351.136966 -351.129230 -351.128286 -351.168594  32.314 -2203.934600 -2219.522551 -2232.563443 -2048.040656
71623    gdb_71624                CC12CC3C1CCOC23       2.63129    1.647320    1.557050   1.2631   82.02 -0.2333  0.0935  0.3268  1009.2893  0.184910 -387.058746 -387.051223 -387.050279 -387.090249  30.912 -2018.517613 -2032.461490 -2044.316390 -1875.660169
71624    gdb_71625                CC12CC3C1COCC23       2.68039    1.608750    1.515280   1.3883   82.27 -0.2415  0.0864  0.3279  1017.0311  0.184877 -387.054103 -387.046570 -387.045625 -387.085668  30.742 -2015.604089 -2029.541691 -2041.395964 -1872.785550
71625    gdb_71626                CC12CC3C1OCCN23       2.68072    1.705940    1.611060   0.1047   78.86 -0.2096  0.0924  0.3020   972.2344  0.172626 -403.086467 -403.079016 -403.078072 -403.117880  30.468 -1887.308619 -1900.408496 -1911.670400 -1750.772073
71626    gdb_71627                CC12CC3C1OCOC23       2.71522    1.726800    1.606700   1.3607   74.46 -0.2463  0.1011  0.3475   952.5963  0.161156 -422.985110 -422.977897 -422.976953 -423.016374  29.275 -1835.977127 -1848.337800 -1859.006708 -1706.084647
71627    gdb_71628                CC12CN3C1COCC23       2.69695    1.625850    1.526250   2.6226   78.69 -0.2270  0.0810  0.3080   998.9876  0.172810 -403.079410 -403.071758 -403.070814 -403.111398  30.211 -1882.880288 -1895.854036 -1907.115940 -1746.704559
71628    gdb_71629                CC12NC3C1OCOC23       2.80519    1.690860    1.603010   1.0745   70.96 -0.2399  0.0818  0.3218   937.6551  0.149540 -439.019466 -439.012336 -439.011392 -439.050715  28.627 -1708.931655 -1720.455230 -1730.531143 -1585.407136
71629    gdb_71630                CC12OC3C1CCCC23       2.70701    1.528480    1.504380   2.0998   81.36 -0.2246  0.0748  0.2993  1036.8850  0.184330 -387.052722 -387.045044 -387.044100 -387.084414  31.405 -2014.737499 -2028.584112 -2040.439012 -1871.998654
71630    gdb_71631                CC12OC3C1CCOC23       2.78522    1.592540    1.551950   1.9914   74.41 -0.2307  0.0750  0.3057   981.0046  0.160284 -422.972817 -422.965392 -422.964448 -423.004331  29.897 -1828.263159 -1840.490800 -1851.159708 -1698.527556
71631    gdb_71632                CC12OC3C1COCC23       2.84352    1.557450    1.510050   1.2651   74.57 -0.2329  0.0758  0.3087   987.9667  0.160150 -422.968537 -422.961070 -422.960126 -423.000144  29.843 -1825.577421 -1837.778706 -1848.447614 -1695.900176
71632    gdb_71633                CC12OC3C1OCOC23       2.88028    1.663830    1.601170   0.6286   67.05 -0.2406  0.0686  0.3092   924.9581  0.136388 -458.897118 -458.890001 -458.889057 -458.928392  28.268 -1644.428123 -1655.071303 -1664.554219 -1527.656855
71633    gdb_71634                OC12CC3C1CCCC23       2.62682    1.594760    1.538450   1.1869   81.71 -0.2513  0.0794  0.3307  1015.6895  0.185541 -387.065192 -387.057748 -387.056804 -387.096550  31.131 -2022.562536 -2036.555987 -2048.410887 -1879.614103
71634    gdb_71635                OC12CC3C1CCOC23       2.71926    1.650200    1.579250   1.4370   74.32 -0.2343  0.0748  0.3091   961.7735  0.161480 -422.985713 -422.978479 -422.977534 -423.016970  29.691 -1836.355515 -1848.703010 -1859.371290 -1706.458642
71635    gdb_71636                OC12CC3C1COCC23       2.75190    1.626910    1.545200   2.0067   74.83 -0.2411  0.0747  0.3158   967.0427  0.161443 -422.981744 -422.974523 -422.973578 -423.013005  29.529 -1833.864932 -1846.220584 -1856.888865 -1703.970569
71636    gdb_71637                OC12CC3C1OCOC23       2.82323    1.716500    1.622640   1.2256   66.76 -0.2376  0.0818  0.3194   907.9019  0.137715 -458.911027 -458.904143 -458.903199 -458.941979  28.031 -1653.156145 -1663.945535 -1673.428451 -1536.182820
71637    gdb_71638                OC12CN3C1CCCC23       2.66997    1.607950    1.544530   1.5526   78.29 -0.2353  0.0734  0.3087   996.3213  0.173847 -403.095044 -403.087630 -403.086686 -403.126465  30.460 -1892.690763 -1905.813859 -1917.075763 -1756.159238
71638    gdb_71639                OC12CN3C1COCC23       2.77562    1.640390    1.553930   2.6114   71.60 -0.2408  0.0666  0.3073   949.3787  0.149476 -439.009179 -439.001894 -439.000950 -439.040698  28.923 -1702.476470 -1713.902782 -1723.978694 -1579.121378
71639    gdb_71640            CC12CC3C1C1C(C2)N31       3.09569    1.862310    1.621850   1.8567   80.59 -0.2177  0.0802  0.2979   923.0238  0.173476 -365.964967 -365.958184 -365.957240 -365.995522  29.152 -1947.742128 -1961.261809 -1972.523713 -1810.923203
71640    gdb_71641            CC12CC3C4C(C1)C4C23       3.01264    1.853730    1.598040   0.1919   84.28 -0.2361  0.0934  0.3295   947.3212  0.185308 -349.926952 -349.920096 -349.919152 -349.957529  29.904 -2072.491545 -2086.854598 -2098.709498 -1929.309051
71641    gdb_71642            CC12CC3C4C(C1)N4C23       3.06209    1.886960    1.613640   1.7248   80.15 -0.2229  0.0807  0.3036   923.4328  0.173777 -365.971495 -365.964726 -365.963782 -366.002060  29.010 -1951.838507 -1965.366973 -1976.628877 -1815.025857
71642    gdb_71643            CC12CC3C4C(C13)N4C2       3.07650    1.885000    1.622630   1.4481   80.53 -0.2301  0.0827  0.3127   921.0423  0.173637 -365.964873 -365.958140 -365.957196 -365.995401  28.969 -1947.683142 -1961.234199 -1972.496103 -1810.847274
71643    gdb_71644            CC12CC3C4C(O1)C2N34       3.24852    1.922400    1.662220   0.6762   72.76 -0.2369  0.0607  0.2976   875.7561  0.149629 -401.898717 -401.892185 -401.891240 -401.929146  27.579 -1769.836424 -1781.735877 -1791.811161 -1646.053371
71644    gdb_71645            CC12CC3C4C(O1)C4C23       3.10393    1.946030    1.665800   1.2707   76.97 -0.2230  0.0876  0.3106   893.7440  0.161010 -385.849806 -385.843171 -385.842227 -385.880249  28.590 -1887.748502 -1900.472502 -1911.141410 -1757.596861
71645    gdb_71646              CC12CC3C4C3C1C4O2       3.19468    1.891280    1.647780   1.7238   76.70 -0.2323  0.0802  0.3126   898.6868  0.161275 -385.856360 -385.849741 -385.848797 -385.886802  28.457 -1891.861196 -1904.595237 -1915.264145 -1761.708927
71646    gdb_71647            CC12CN3C4C(C1)C4C23       3.09519    1.887830    1.626040   1.5569   80.51 -0.2044  0.0800  0.2844   920.1798  0.173666 -365.961397 -365.954659 -365.953714 -365.991928  28.984 -1945.501921 -1959.049840 -1970.311117 -1808.667936
71647    gdb_71648            CC12CN3C4C(O1)C4C23       3.18938    1.978350    1.692210   0.7791   73.22 -0.2031  0.0703  0.2734   868.0155  0.149322 -401.881995 -401.875474 -401.874529 -401.912400  27.682 -1759.343218 -1771.249574 -1781.324859 -1635.545105
71648    gdb_71649              CC12CN3C4C3C1C4O2       3.26850    1.919010    1.673590   1.8042   73.02 -0.2219  0.0679  0.2898   873.0681  0.149424 -401.892275 -401.885755 -401.884810 -401.922694  27.589 -1765.794011 -1777.700994 -1787.776279 -1642.004683
71649    gdb_71650            OC12CC3C1C1C(C2)N31       3.13616    1.896540    1.649630   1.5597   73.26 -0.2240  0.0701  0.2941   872.6963  0.149772 -401.890339 -401.883774 -401.882830 -401.920734  28.078 -1764.579153 -1776.457899 -1786.533811 -1640.774765
71650    gdb_71651            OC12CC3C4C(C1)C4C23       3.05174    1.887850    1.624580   1.2246   76.86 -0.2398  0.0788  0.3186   897.0016  0.161622 -385.852846 -385.846205 -385.845261 -385.883268  28.833 -1889.656130 -1902.376365 -1913.045273 -1759.491310
71651    gdb_71652            OC12CC3C4C(C1)N4C23       3.10273    1.922500    1.640440   2.7197   72.83 -0.2267  0.0693  0.2961   873.5261  0.150066 -401.896401 -401.889861 -401.888917 -401.926785  27.931 -1768.383113 -1780.277546 -1790.353458 -1644.571822
71652    gdb_71653            OC12CC3C4C(C13)N4C2       3.11680    1.918620    1.649680   1.3226   73.15 -0.2316  0.0706  0.3021   871.1696  0.149889 -401.889810 -401.883286 -401.882341 -401.920184  27.923 -1764.247201 -1776.151674 -1786.226959 -1640.429635
71653    gdb_71654            OC12CN3C4C(C1)C4C23       3.12866    1.925230    1.654360   2.2862   73.27 -0.2080  0.0732  0.2812   869.8807  0.149910 -401.886737 -401.880196 -401.879252 -401.917134  27.940 -1762.318866 -1774.212672 -1784.288584 -1638.515733
71654    gdb_71655            CC12CC3C(O1)C1C2N31       3.15143    1.904240    1.890230   0.6329   72.27 -0.2364  0.0813  0.3177   846.8660  0.150351 -401.917174 -401.910916 -401.909972 -401.947335  26.960 -1781.418357 -1793.489748 -1803.565660 -1657.467132
71655    gdb_71656            CC12CC3C4C(C14)C3C2       2.96496    1.818500    1.806700   0.0790   83.68 -0.2512  0.0951  0.3463   917.9566  0.185927 -349.945983 -349.939381 -349.938437 -349.976308  29.345 -2084.433668 -2098.956109 -2110.811009 -1941.093042
71656    gdb_71657            CC12CC3C4C(C14)C3O2       3.08182    1.894300    1.859460   1.3990   76.25 -0.2448  0.0949  0.3397   869.3440  0.161973 -385.875354 -385.868995 -385.868051 -385.905545  27.872 -1903.780102 -1916.677295 -1927.346203 -1773.470328
71657    gdb_71658            CC12CC3C4C(C3C1)N24       2.97921    1.887720    1.877390   1.5267   80.24 -0.2338  0.0928  0.3266   885.1779  0.174158 -365.989648 -365.983155 -365.982210 -366.019912  28.504 -1963.229677 -1976.931336 -1988.192613 -1826.228148
71658    gdb_71659              CC12CC3C4C1N4C3C2       3.03170    1.843990    1.823190   1.8149   79.56 -0.2239  0.0852  0.3091   894.8426  0.174395 -365.990034 -365.983533 -365.982588 -366.020333  28.417 -1963.471896 -1977.168535 -1988.429811 -1826.492329
71659    gdb_71660            CC12OC3C4C(C14)C3O2       3.22463    1.939320    1.934700   1.8825   68.59 -0.2612  0.0889  0.3501   822.6920  0.137891 -421.806140 -421.800000 -421.799056 -421.836267  26.355 -1724.014462 -1735.271345 -1744.754262 -1606.779465
71660    gdb_71661            OC12CC3C4C(C14)C3C2       2.99275    1.855560    1.840930   1.2747   76.11 -0.2483  0.0762  0.3245   867.9404  0.162393 -385.869468 -385.863157 -385.862213 -385.899533  28.177 -1900.086584 -1913.013897 -1923.682805 -1769.697744
71661    gdb_71662            OC12CC3C4C(C14)N3C2       3.08903    1.888980    1.869020   1.1076   72.37 -0.2215  0.0681  0.2896   841.2704  0.150783 -401.902522 -401.896319 -401.895375 -401.932549  27.280 -1772.224095 -1784.329999 -1794.405911 -1648.188784
71662    gdb_71663              OC12CC3C4C1N4C3C2       3.05986    1.882340    1.859790   2.6471   72.11 -0.2280  0.0677  0.2956   844.8877  0.150792 -401.912815 -401.906599 -401.905654 -401.942858  27.267 -1778.683046 -1790.780792 -1800.856076 -1654.657774
71663    gdb_71664              CC12CC3C1CC1C2N31       2.75995    2.012860    1.773460   1.7916   80.49 -0.2302  0.0930  0.3232   898.0872  0.174398 -365.995886 -365.989286 -365.988342 -366.026317  28.503 -1967.144079 -1980.778594 -1992.040498 -1830.247343
71664    gdb_71665            CC12CC3C4C(CC13)C24       2.68408    1.995600    1.748380   0.1028   84.22 -0.2529  0.0976  0.3504   921.8879  0.186100 -349.953382 -349.946686 -349.945742 -349.983844  29.370 -2089.076607 -2103.540062 -2115.394962 -1945.821950
71665    gdb_71666            CC12CC3C4C(CC13)N24       2.69002    2.089470    1.811590   1.5510   80.64 -0.2308  0.0964  0.3272   888.5990  0.174343 -365.998052 -365.991459 -365.990514 -366.028461  28.543 -1968.503263 -1982.142171 -1993.403448 -1831.592722
71666    gdb_71667            CC12CC3C4C(OC13)C24       2.76947    2.049680    1.781040   1.3424   76.28 -0.2338  0.0975  0.3314   877.6382  0.162139 -385.875164 -385.868716 -385.867772 -385.905523  27.827 -1903.660876 -1916.502220 -1927.171128 -1773.456523
71667    gdb_71668              CC12CC3C4C1N4CC23       2.76025    2.023260    1.760750   1.6779   80.19 -0.2344  0.0927  0.3271   897.6793  0.174491 -365.992028 -365.985452 -365.984508 -366.022446  28.422 -1964.723149 -1978.372725 -1989.634629 -1827.818255
71668    gdb_71669            CC12OC3C4C(CC13)C24       2.84943    1.970240    1.781190   1.7551   76.40 -0.2336  0.0982  0.3317   883.3145  0.161892 -385.875320 -385.868803 -385.867859 -385.905732  28.070 -1903.758767 -1916.556813 -1927.225721 -1773.587673
71669    gdb_71670            CC12OC3C4C(OC13)C24       2.94212    2.020200    1.813990   1.0328   68.71 -0.2462  0.0913  0.3376   839.6780  0.137878 -421.796375 -421.790136 -421.789192 -421.826647  26.479 -1717.886836 -1729.081597 -1738.564513 -1600.742829
71670    gdb_71671              CC12OC3C4C1N4CC23       2.92883    1.996070    1.794050   1.2078   72.46 -0.2223  0.0846  0.3069   859.6068  0.150112 -401.910467 -401.904067 -401.903123 -401.940820  27.197 -1777.209654 -1789.191939 -1799.267851 -1653.378911
71671    gdb_71672              OC12CC3C1CC1C2N31       2.82816    2.026190    1.800370   1.9149   72.99 -0.2302  0.0638  0.2940   851.0147  0.150794 -401.920194 -401.913873 -401.912929 -401.950369  27.368 -1783.313435 -1795.345292 -1805.421204 -1659.370994
71672    gdb_71673            OC12CC3C4C(CC13)C24       2.72424    2.030260    1.783610   1.2355   76.79 -0.2462  0.0784  0.3246   873.1717  0.162685 -385.879393 -385.873051 -385.872107 -385.909515  28.097 -1906.314611 -1919.222471 -1929.891379 -1775.961539
71673    gdb_71674            OC12CC3C4C(OC13)C24       2.81801    2.076180    1.814420   1.7483   68.83 -0.2328  0.0722  0.3050   830.2294  0.138624 -421.799318 -421.793208 -421.792264 -421.829340  26.602 -1719.733595 -1731.009304 -1740.492220 -1602.432710
71674    gdb_71675              OC12CC3C4C1N4CC23       2.80147    2.060830    1.796690   2.7304   72.84 -0.2378  0.0704  0.3082   848.9401  0.150979 -401.917531 -401.911310 -401.910366 -401.947597  27.182 -1781.642378 -1793.736987 -1803.812899 -1657.631539
71675    gdb_71676            OC12CN3C4C(CC13)C24       2.79414    2.054470    1.814860   0.7753   72.96 -0.2193  0.0688  0.2882   848.3363  0.151004 -401.907593 -401.901375 -401.900431 -401.937648  27.251 -1775.406194 -1787.502685 -1797.578597 -1651.388452
71676    gdb_71677              CC12CC3C1C1CC2N31       2.71400    2.224480    1.663400   1.7454   80.97 -0.2196  0.0850  0.3046   896.7215  0.173814 -365.954797 -365.948168 -365.947224 -365.985248  28.563 -1941.360361 -1954.976679 -1966.238583 -1804.476176
71677    gdb_71678            CC12CC3C4C(CC14)C23       2.63944    2.203210    1.636350   0.0224   84.80 -0.2572  0.0910  0.3482   921.4201  0.185486 -349.916994 -349.910294 -349.909350 -349.947459  29.327 -2066.242810 -2080.703755 -2092.558655 -1922.990035
71678    gdb_71679            CC12CC3C4C(OC14)C23       2.67459    2.281400    1.664850   1.6247   76.93 -0.2361  0.0789  0.3150   878.0766  0.161523 -385.838289 -385.831824 -385.830880 -385.868633  27.837 -1880.521481 -1893.352158 -1904.021066 -1750.307716
71679    gdb_71680              CC12CC3C4C1CN4C23       2.72346    2.222240    1.658330   1.6331   80.65 -0.2197  0.0804  0.3000   896.3234  0.173915 -365.952572 -365.945975 -365.945031 -365.983008  28.449 -1939.964154 -1953.600552 -1964.862456 -1803.070555
71680    gdb_71681            CC12CN3C4C(CC14)C23       2.68249    2.240680    1.654970   1.6584   80.66 -0.2196  0.0766  0.2963   898.2456  0.173995 -365.953122 -365.946535 -365.945591 -365.983550  28.419 -1940.309284 -1953.951957 -1965.213861 -1803.410665
71681    gdb_71682            CC12CN3C4C(OC14)C23       2.72088    2.315420    1.681860   1.1344   72.92 -0.2273  0.0592  0.2864   855.9256  0.149896 -401.872034 -401.865680 -401.864736 -401.902342  26.952 -1753.092601 -1765.103751 -1775.179663 -1629.233620
71682    gdb_71683            CC12OC3C4C(CC14)C23       2.80815    2.181130    1.670710   1.5950   76.93 -0.2344  0.0839  0.3183   879.5284  0.161373 -385.841435 -385.834938 -385.833994 -385.871833  27.935 -1882.495625 -1895.306221 -1905.975129 -1752.315745
71683    gdb_71684            CC12OC3C4C(OC14)C23       2.85303    2.246530    1.697710   1.0606   69.10 -0.2257  0.0705  0.2963   837.4187  0.137374 -421.759013 -421.752762 -421.751818 -421.789268  26.448 -1694.441845 -1705.629075 -1715.111991 -1577.287170
71684    gdb_71685              CC12OC3C4C1CN4C23       2.89806    2.201220    1.693350   1.2145   72.99 -0.2265  0.0638  0.2903   854.7893  0.149703 -401.875054 -401.868672 -401.867728 -401.905400  27.059 -1754.987678 -1766.981258 -1777.057170 -1631.152542
71685    gdb_71686              OC12CC3C1C1CC2N31       2.74662    2.284770    1.703090   1.1264   73.66 -0.2194  0.0670  0.2864   846.4092  0.150177 -401.879726 -401.873344 -401.872400 -401.909965  27.424 -1757.919400 -1769.912980 -1779.988892 -1634.017121
71686    gdb_71687            OC12CC3C4C(CC14)C23       2.70272    2.238070    1.661850   1.4167   77.33 -0.2412  0.0703  0.3115   872.9321  0.161864 -385.843584 -385.837159 -385.836215 -385.873795  28.187 -1883.844141 -1896.699918 -1907.368826 -1753.546918
71687    gdb_71688            OC12CC3C4C(OC14)C23       2.73729    2.326250    1.696590   1.4954   69.44 -0.2347  0.0699  0.3047   828.5641  0.138239 -421.765354 -421.759313 -421.758369 -421.795308  26.401 -1698.420879 -1709.739887 -1719.222803 -1581.077324
71688    gdb_71689              OC12CC3C4C1CN4C23       2.75725    2.284810    1.698320   2.5313   73.34 -0.2222  0.0692  0.2915   845.7647  0.150303 -401.877955 -401.871625 -401.870680 -401.908145  27.294 -1756.808082 -1768.834292 -1778.909576 -1632.875054
71689    gdb_71690            OC12CN3C4C(CC14)C23       2.74246    2.277180    1.679960   2.2961   73.33 -0.2213  0.0591  0.2805   850.1455  0.150324 -401.878761 -401.872426 -401.871482 -401.908967  27.293 -1757.313854 -1769.336927 -1779.412839 -1633.390867
71690    gdb_71691            OC12CN3C4C(OC14)C23       2.78236    2.357880    1.712060   0.6033   65.59 -0.2275  0.0496  0.2771   807.1326  0.126525 -437.797909 -437.791955 -437.791011 -437.827842  25.565 -1570.245264 -1580.729684 -1589.619604 -1459.265904
71691    gdb_71692            CC12C3C4C1C4(O)CN23       3.54613    1.510240    1.423930   1.3296   74.08 -0.2246  0.0642  0.2888   980.3450  0.147926 -401.888016 -401.880624 -401.879679 -401.919221  30.365 -1763.121450 -1774.481245 -1784.556530 -1639.825344
71692    gdb_71693            CC12C3CC4(C)C1N4C23       3.54482    1.494000    1.376440   1.7519   81.69 -0.2154  0.0797  0.2950  1040.5986  0.171623 -365.971076 -365.963331 -365.962387 -366.002664  31.474 -1951.575580 -1964.491598 -1975.753502 -1815.404872
71693    gdb_71694          CC12C3CC4(O)C(C13)C24       3.46144    1.491500    1.385910   1.2683   77.88 -0.2118  0.0736  0.2855  1010.3777  0.159649 -385.846364 -385.838864 -385.837920 -385.877619  31.197 -1885.588616 -1897.769821 -1908.438729 -1755.946512
71694    gdb_71695          CC12C3CC4(O)C(C14)N23       3.65835    1.516230    1.381580   2.7341   73.97 -0.2168  0.0645  0.2813   985.9142  0.148010 -401.890486 -401.883119 -401.882175 -401.921652  30.294 -1764.671397 -1776.046880 -1786.122792 -1641.350818
71695    gdb_71696              CC12CC3C4C1C2C34C       3.42007    1.472670    1.367760   0.1102   85.54 -0.2105  0.0929  0.3034  1064.3737  0.183299 -349.926150 -349.918321 -349.917377 -349.957732  32.343 -2071.988282 -2085.740770 -2097.595670 -1929.436435
71696    gdb_71697              CC12CC3C4C1C2C34O       3.49824    1.482610    1.376790   1.3950   77.79 -0.2166  0.0803  0.2969  1012.6195  0.159595 -385.846297 -385.838802 -385.837858 -385.877527  31.226 -1885.546573 -1897.730916 -1908.399824 -1755.888781
71697    gdb_71698              CC12CC3C4C1N2C34C       3.34749    1.545280    1.431320   1.5092   81.82 -0.2163  0.0811  0.2973  1023.1665  0.171581 -365.973744 -365.966008 -365.965064 -366.005304  31.531 -1953.249774 -1966.171440 -1977.433344 -1817.061496
71698    gdb_71699              CC12CC3C4N1C2C34O       3.62456    1.506340    1.386730   2.7506   74.02 -0.2187  0.0733  0.2920   988.2182  0.148007 -401.890378 -401.883003 -401.882059 -401.921566  30.286 -1764.603626 -1775.974089 -1786.050001 -1641.296853
71699    gdb_71700              CC12CC3N4C1C2C34C       3.58948    1.501030    1.368020   1.8312   81.63 -0.2158  0.0819  0.2977  1038.8353  0.171654 -365.971474 -365.963753 -365.962809 -366.003000  31.470 -1951.825329 -1964.756407 -1976.018311 -1815.615715
71700    gdb_71701              CC12CN3C4C1C2C34C       3.50746    1.489770    1.404830   1.5768   81.61 -0.2182  0.0793  0.2975  1034.2722  0.171598 -365.969305 -365.961582 -365.960637 -366.000846  31.506 -1950.464262 -1963.394085 -1974.655361 -1814.264061
71701    gdb_71702              CC12OC3C4C1C2C34C       3.58358    1.502220    1.423290   1.2256   77.76 -0.2228  0.0904  0.3132  1012.2693  0.159178 -385.846276 -385.838702 -385.837758 -385.877735  30.838 -1885.533396 -1897.668165 -1908.337073 -1756.019303
71702    gdb_71703              CC12OC3C4C1C2C34O       3.66479    1.514240    1.433100   0.7675   70.05 -0.2207  0.0736  0.2942   960.4974  0.135465 -421.765518 -421.758278 -421.757334 -421.796630  29.715 -1698.523791 -1709.090415 -1718.573331 -1581.906891
71703    gdb_71704              OC12CC3C4C1C2C34O       3.56796    1.496990    1.388950   2.1990   70.21 -0.2176  0.0714  0.2890   959.9694  0.135999 -421.766477 -421.759324 -421.758380 -421.797365  30.054 -1699.125572 -1709.746789 -1719.229705 -1582.368110
71704    gdb_71705            CC12C3C4C3C1(O)CC24       2.28844    2.069520    1.761890   1.1141   77.92 -0.2309  0.0757  0.3066   913.5762  0.159032 -385.821554 -385.813911 -385.812967 -385.853027  31.248 -1870.020118 -1882.111589 -1892.780497 -1740.514811
71705    gdb_71706            CC12C3C4C3C1(O)CN24       2.31072    2.125500    1.765300   2.2017   73.95 -0.2121  0.0664  0.2785   891.5502  0.147642 -401.857335 -401.849969 -401.849024 -401.888514  30.244 -1743.868846 -1755.244957 -1765.320241 -1620.556425
71706    gdb_71707              CC12C3C4N3C1CC24O       2.32629    2.101090    1.762360   1.2136   74.00 -0.2208  0.0633  0.2841   892.8929  0.147465 -401.862558 -401.855049 -401.854105 -401.893951  30.293 -1747.146326 -1758.432703 -1768.508615 -1623.968192
71707    gdb_71708            CC12C3CC1(O)C1C3N21       2.31537    2.097730    1.785670   2.3697   73.79 -0.2259  0.0656  0.2915   891.4874  0.147471 -401.868530 -401.861000 -401.860056 -401.899962  30.314 -1750.893810 -1762.167009 -1772.242921 -1627.740148
71708    gdb_71709            CC12C3C4C1CC2(C)N34       2.22229    2.115260    1.755040   1.8119   81.46 -0.2182  0.0849  0.3031   938.2513  0.171098 -365.941967 -365.934282 -365.933338 -365.973422  31.438 -1933.309421 -1946.263089 -1957.524993 -1797.055254
71709    gdb_71710            CC12CC3C4C(N14)C23O       2.29778    2.121300    1.796410   2.2435   74.33 -0.2178  0.0659  0.2837   889.4267  0.147569 -401.866008 -401.858635 -401.857691 -401.897179  30.209 -1749.311232 -1760.682950 -1770.758862 -1625.993791
71710    gdb_71711              CC12CC3C4C1C4C23C       2.24599    2.033440    1.723920   0.2217   85.25 -0.2289  0.0884  0.3173   962.6438  0.182733 -349.897289 -349.889491 -349.888547 -349.928796  32.318 -2053.877745 -2067.649685 -2079.504585 -1911.278835
71711    gdb_71712              CC12CC3C4C1C4C23O       2.28534    2.050550    1.755740   1.1107   77.78 -0.2162  0.0627  0.2789   917.2721  0.159023 -385.820566 -385.812969 -385.812024 -385.851954  31.240 -1869.400139 -1881.520476 -1892.188756 -1739.841494
71712    gdb_71713              CC12CC3C4C1N4C23C       2.28281    2.051770    1.748970   1.7740   81.03 -0.2227  0.0816  0.3043   940.2279  0.171227 -365.945478 -365.937775 -365.936831 -365.976976  31.386 -1935.512605 -1948.454978 -1959.716882 -1799.285421
71713    gdb_71714              CC12CC3N4C1C4C23C       2.27833    2.066720    1.723770   2.0569   81.30 -0.2173  0.0756  0.2929   942.0385  0.171139 -365.939375 -365.931684 -365.930740 -365.970849  31.391 -1931.682918 -1944.632821 -1955.894725 -1795.440673
71714    gdb_71715              CC12CC3N4C1C4C23O       2.36253    2.073440    1.769450   1.1857   74.08 -0.2186  0.0641  0.2828   892.0411  0.147729 -401.863756 -401.856410 -401.855466 -401.894916  30.077 -1747.898082 -1759.286742 -1769.362654 -1624.573738
71715    gdb_71716              CC12CN3C4C1C4C23C       2.29639    2.083960    1.744260   1.6374   81.22 -0.2117  0.0847  0.2964   936.3805  0.171117 -365.932746 -365.925081 -365.924137 -365.964166  31.479 -1927.523160 -1940.489379 -1951.751283 -1791.247031
71716    gdb_71717              CC12OC3C4C1C4C23C       2.29809    2.106970    1.728110   1.6782   77.55 -0.2386  0.0878  0.3264   923.8971  0.158661 -385.823563 -385.815977 -385.815033 -385.855004  30.903 -1871.280784 -1883.408023 -1894.076931 -1741.755396
71717    gdb_71718              CC12OC3C4C1C4C23O       2.33927    2.120220    1.755160   0.4518   70.14 -0.2295  0.0634  0.2930   879.4597  0.135134 -421.746847 -421.739562 -421.738618 -421.778045  29.658 -1686.807570 -1697.345957 -1706.828873 -1570.244636
71718    gdb_71719              CC12OC3C4C1N4C23C       2.33888    2.117080    1.751230   0.6548   73.54 -0.2403  0.0713  0.3116   902.4876  0.147069 -401.869367 -401.861893 -401.860949 -401.900770  29.963 -1751.419035 -1762.727374 -1772.803286 -1628.247176
71719    gdb_71720              OC12CC3C4C1C4C23O       2.36933    2.079120    1.809280   2.0892   70.26 -0.2330  0.0618  0.2948   863.5804  0.135568 -421.746001 -421.738643 -421.737699 -421.777292  29.974 -1686.276698 -1696.769276 -1706.252192 -1569.772122
71720    gdb_71721              OC12CC3N4C1C4C23O       2.41800    2.107850    1.814470   2.4433   66.58 -0.2234  0.0513  0.2747   841.8927  0.123964 -437.786929 -437.779703 -437.778758 -437.818160  28.985 -1563.355215 -1573.041444 -1581.930736 -1453.190362
71721    gdb_71722            CC12C3C4C(CC13O)N24       2.56526    2.084020    1.526840   1.1247   73.85 -0.2210  0.0616  0.2825   918.7888  0.148132 -401.890710 -401.883330 -401.882386 -401.921903  30.199 -1764.811959 -1776.179285 -1786.255197 -1641.508323
71722    gdb_71723            CC12C3C4C1C2(O)CN34       2.63328    2.034860    1.505780   1.6063   73.83 -0.2233  0.0630  0.2863   923.0276  0.148148 -401.885941 -401.878557 -401.877613 -401.917145  30.194 -1761.819369 -1773.184184 -1783.260096 -1638.522635
71723    gdb_71724            CC12C3C4CC1(O)C2C34       2.58017    2.021380    1.490660   1.2113   77.70 -0.2111  0.0727  0.2837   946.2995  0.159806 -385.846844 -385.839365 -385.838421 -385.878051  31.120 -1885.889821 -1898.084203 -1908.753111 -1756.217596
71724    gdb_71725            CC12C3C4CC1(O)C2N34       2.61585    2.051250    1.496770   1.1475   73.82 -0.2190  0.0636  0.2827   925.3136  0.148172 -401.888264 -401.880879 -401.879935 -401.919477  30.161 -1763.277072 -1774.641260 -1784.717172 -1639.985986
71725    gdb_71726            CC12CC3C4C1C2(C)N34       2.50797    2.056340    1.499260   1.7488   81.33 -0.2161  0.0809  0.2970   968.4491  0.171701 -365.970674 -365.962962 -365.962018 -366.002189  31.431 -1951.323322 -1964.260047 -1975.521951 -1815.106806
71726    gdb_71727            CC12CC3C4C3C1(C)C24       2.48864    2.007180    1.460040   0.1435   85.08 -0.2102  0.0921  0.3024   997.9591  0.183315 -349.925172 -349.917345 -349.916401 -349.956741  32.344 -2071.374579 -2085.128321 -2096.983221 -1928.814574
71727    gdb_71728            CC12CC3C4C3C1(C)N24       2.51734    2.096990    1.480670   1.6334   81.26 -0.2156  0.0823  0.2979   969.3641  0.171532 -365.972795 -365.965052 -365.964108 -366.004354  31.576 -1952.654268 -1965.571541 -1976.833445 -1816.465363
71728    gdb_71729            CC12CC3C4C3C1(O)C24       2.57794    2.017790    1.483870   1.3003   77.54 -0.2159  0.0730  0.2889   948.0675  0.159696 -385.846432 -385.838921 -385.837977 -385.877690  31.156 -1885.631287 -1897.805589 -1908.474497 -1755.991065
71729    gdb_71730              CC12CC3C4N3C1C24C       2.52213    2.037130    1.466040   1.9803   81.15 -0.2151  0.0787  0.2938   976.7227  0.171714 -365.967843 -365.960088 -365.959144 -365.999462  31.388 -1949.546844 -1962.456586 -1973.718490 -1813.395588
71730    gdb_71731              CC12CC3C4N3C1C24O       2.61279    2.049490    1.490430   2.8521   73.71 -0.2173  0.0649  0.2823   926.6673  0.148097 -401.888173 -401.880767 -401.879823 -401.919423  30.175 -1763.219969 -1774.570979 -1784.646891 -1639.952101
71731    gdb_71732            CC12CN3C4C3C1(C)C24       2.53742    2.023330    1.474740   1.7983   81.10 -0.2175  0.0785  0.2960   974.3210  0.171705 -365.965920 -365.958187 -365.957243 -365.997493  31.401 -1948.340144 -1961.263692 -1972.525596 -1812.160023
71732    gdb_71733            CC12CN3C4C3C1(O)C24       2.62841    2.033430    1.498860   1.5403   73.57 -0.2219  0.0657  0.2876   924.6794  0.148058 -401.885830 -401.878417 -401.877472 -401.917087  30.222 -1761.749715 -1773.096333 -1783.171618 -1638.486240
71733    gdb_71734            CC12OC3C4C3C1(C)C24       2.49766    2.118730    1.506020   1.2433   77.30 -0.2224  0.0887  0.3111   948.6760  0.159213 -385.845649 -385.838065 -385.837121 -385.877132  30.826 -1885.139947 -1897.268441 -1907.937349 -1755.640915
71734    gdb_71735            CC12OC3C4C3C1(O)C24       2.57843    2.132200    1.530610   0.5690   69.78 -0.2193  0.0675  0.2868   899.2227  0.135551 -421.765695 -421.758433 -421.757488 -421.796859  29.656 -1698.634860 -1709.187679 -1718.669967 -1582.050590
71735    gdb_71736            OC12CC3C4C3C1(O)C24       2.69594    2.027600    1.530030   2.1841   69.95 -0.2042  0.0583  0.2625   893.0788  0.136208 -421.767345 -421.760230 -421.759286 -421.798179  29.858 -1699.670250 -1710.315313 -1719.798229 -1582.878902
71736    gdb_71737              OC12CC3C4N3C1C24O       2.71700    2.067010    1.523890   2.7363   66.27 -0.2153  0.0448  0.2601   874.2961  0.124669 -437.806071 -437.799076 -437.798132 -437.836918  28.763 -1575.366992 -1585.198176 -1594.088096 -1464.961176
71737    gdb_71738            OC12CN3C4C3C1(O)C24       2.75436    2.040360    1.545160   2.5261   66.16 -0.2140  0.0488  0.2628   870.1111  0.124502 -437.805100 -437.798062 -437.797118 -437.835939  28.979 -1574.757681 -1584.561881 -1593.451801 -1464.346845
71738    gdb_71739              CC12CC3C4C1CC2N34       2.81577    2.192990    1.660990   1.7720   80.30 -0.2280  0.0909  0.3189   892.2830  0.174568 -365.993033 -365.986506 -365.985562 -366.023351  28.409 -1965.353795 -1979.034119 -1990.296023 -1828.386151
71739    gdb_71740              CC12CC3C4C3C1CC24       2.75215    2.159000    1.639560   0.0665   84.01 -0.2527  0.0954  0.3481   916.6524  0.186272 -349.950599 -349.943983 -349.943039 -349.980938  29.277 -2087.330250 -2101.843906 -2113.698806 -1943.998409
71740    gdb_71741              CC12CC3C4C3C1OC24       2.83404    2.195770    1.652910   1.8109   76.22 -0.2373  0.0906  0.3279   878.7536  0.162132 -385.870811 -385.864403 -385.863458 -385.901040  27.893 -1900.929329 -1913.795773 -1924.464054 -1770.643400
71741    gdb_71742              CC12CN3C4C3C1CC24       2.80816    2.175990    1.665170   1.7036   80.03 -0.2341  0.0892  0.3233   892.5919  0.174655 -365.989997 -365.983495 -365.982551 -366.020296  28.324 -1963.448678 -1977.144690 -1988.406594 -1826.469111
71742    gdb_71743              CC12CN3C4C3C1OC24       2.88923    2.210910    1.675880   1.2407   72.28 -0.2252  0.0775  0.3027   855.8312  0.150379 -401.906109 -401.899802 -401.898858 -401.936310  27.009 -1774.474970 -1786.515613 -1796.591525 -1650.548845
71743    gdb_71744              CC12OC3C4C3C1CC24       2.78788    2.264030    1.703920   1.1789   76.26 -0.2349  0.0966  0.3315   867.3551  0.162168 -385.876882 -385.870501 -385.869556 -385.907124  27.804 -1904.738936 -1917.622323 -1928.290604 -1774.461165
71744    gdb_71745              CC12OC3C4C3C1OC24       2.86361    2.303380    1.715010   0.9158   68.71 -0.2483  0.0880  0.3363   830.6635  0.137993 -421.795906 -421.789754 -421.788810 -421.826014  26.385 -1717.592534 -1728.841888 -1738.324804 -1600.345615
71745    gdb_71746              OC12CC3C4C1CC2N34       2.86199    2.242660    1.696790   1.2974   72.95 -0.2256  0.0662  0.2918   842.3181  0.150952 -401.916225 -401.909995 -401.909051 -401.946252  27.249 -1780.822851 -1792.911812 -1802.987724 -1656.787540
71746    gdb_71747              OC12CC3C4C3C1CC24       2.80166    2.205520    1.675110   1.3385   76.63 -0.2462  0.0740  0.3202   866.3966  0.162721 -385.875149 -385.868824 -385.867880 -385.905210  28.101 -1903.651463 -1916.569991 -1927.238899 -1773.260113
71747    gdb_71748              OC12CC3C4C3C1OC24       2.85216    2.251380    1.681040   2.7878   68.87 -0.2344  0.0682  0.3026   831.7026  0.138344 -421.790530 -421.784327 -421.783383 -421.820615  26.823 -1714.219046 -1725.436397 -1734.919313 -1596.957694
71748    gdb_71749              OC12CN3C4C3C1CC24       2.85731    2.220970    1.700050   1.4740   72.71 -0.2357  0.0654  0.3011   843.0535  0.151055 -401.912687 -401.906473 -401.905528 -401.942712  27.173 -1778.602724 -1790.701726 -1800.777010 -1654.566158
71749    gdb_71750              OC12CN3C4C3C1NC24       2.89630    2.253420    1.706650   1.8493   68.95 -0.2255  0.0730  0.2986   821.9781  0.140030 -417.953155 -417.947235 -417.946291 -417.982972  26.064 -1655.392587 -1666.786896 -1676.269812 -1537.602873
71750    gdb_71751              OC12CN3C4C3C1OC24       2.91360    2.274450    1.707600   0.4965   65.05 -0.2332  0.0708  0.3040   806.8148  0.126970 -437.828942 -437.823053 -437.822109 -437.858774  25.588 -1589.718750 -1600.243959 -1609.133879 -1478.676013
71751    gdb_71752            CC12CC3C4CC(C14)C23       3.24754    1.829800    1.529920   0.1407   85.22 -0.2528  0.0902  0.3430   956.9124  0.185468 -349.917995 -349.911268 -349.910324 -349.948503  29.337 -2066.870946 -2081.314949 -2093.169849 -1923.645155
71752    gdb_71753            CC12CC3C4CN(C14)C23       3.28671    1.886140    1.559450   1.4603   81.25 -0.2208  0.0793  0.3001   928.3050  0.173942 -365.954038 -365.947421 -365.946477 -365.984500  28.450 -1940.884082 -1954.507930 -1965.769834 -1804.006799
71753    gdb_71754            CC12CC3C4OC(C13)C24       3.35639    1.838240    1.543510   1.8532   77.01 -0.2359  0.0718  0.3077   915.7705  0.161512 -385.837688 -385.831204 -385.830259 -385.868080  27.849 -1880.144348 -1892.963102 -1903.631383 -1749.960704
71754    gdb_71755            CC12OC3C4CC(C14)C23       3.47256    1.822010    1.563960   1.5976   77.37 -0.2340  0.0844  0.3185   914.8315  0.161471 -385.842357 -385.835850 -385.834906 -385.872771  27.912 -1883.074188 -1895.878509 -1906.547417 -1752.904348
71755    gdb_71756            CC12OC3C4CN(C14)C23       3.52057    1.874860    1.593790   0.7030   73.55 -0.2274  0.0658  0.2932   886.7344  0.149807 -401.876449 -401.870059 -401.869115 -401.906806  27.029 -1755.863053 -1767.851613 -1777.927525 -1632.034820
71756    gdb_71757            CC12OC3C4OC(C14)C23       3.59177    1.832150    1.579370   1.5943   69.19 -0.2256  0.0645  0.2901   873.5060  0.137382 -421.758724 -421.752455 -421.751510 -421.789018  26.470 -1694.260495 -1705.436430 -1714.918719 -1577.130292
71757    gdb_71758              OC12CC3C1C1CN3C21       3.38509    1.900970    1.593570   0.4792   73.94 -0.2205  0.0662  0.2866   875.4990  0.150239 -401.872637 -401.866312 -401.865368 -401.902816  27.376 -1753.470989 -1765.500337 -1775.576249 -1629.531059
71758    gdb_71759            OC12CC3C4CC(C14)C23       3.30050    1.858350    1.553820   1.3106   77.65 -0.2426  0.0753  0.3179   905.9393  0.161876 -385.842253 -385.835774 -385.834830 -385.872558  28.214 -1883.008927 -1895.830818 -1906.499726 -1752.770689
71759    gdb_71760            OC12CC3C4CN(C14)C23       3.37933    1.896550    1.576820   1.2311   73.50 -0.2271  0.0702  0.2973   879.3764  0.150503 -401.878514 -401.872258 -401.871314 -401.908625  27.195 -1757.158859 -1769.231505 -1779.307417 -1633.176259
71760    gdb_71761            OC12CC3C4OC(C13)C24       3.41097    1.868160    1.568200   2.0619   69.58 -0.2397  0.0626  0.3023   864.7699  0.137891 -421.761525 -421.755306 -421.754362 -421.791686  26.718 -1696.018148 -1707.225458 -1716.708374 -1578.804486
71761    gdb_71762            OC12CN3C4CC(C14)C23       3.39721    1.887780    1.583310   0.7624   73.94 -0.2188  0.0644  0.2833   879.2286  0.150452 -401.873178 -401.866945 -401.866001 -401.903258  27.225 -1753.810471 -1765.897550 -1775.973462 -1629.808418
71762    gdb_71763              CC12CC3C4C1C2CN34       3.18421    1.793200    1.584160   1.6909   80.37 -0.2198  0.0924  0.3122   937.3802  0.174471 -366.007975 -366.001213 -366.000269 -366.038562  28.878 -1974.730035 -1988.262894 -1999.524798 -1837.931190
71763    gdb_71764              CC12CC3C4CC1C2C34       3.06944    1.784230    1.558100   0.0490   84.04 -0.2387  0.0891  0.3277   964.4916  0.186130 -349.969155 -349.962252 -349.961307 -349.999822  29.823 -2098.974307 -2113.307867 -2125.162140 -1955.848289
71764    gdb_71765              CC12CC3C4CC1C2N34       3.14438    1.817200    1.577670   1.7086   80.27 -0.2284  0.0904  0.3188   938.8274  0.174329 -366.009251 -366.002426 -366.001482 -366.039915  28.970 -1975.530736 -1989.024062 -2000.285966 -1838.780210
71765    gdb_71766              CC12CC3C4CC1N2C34       3.14280    1.836460    1.592420   1.5642   80.33 -0.2275  0.0900  0.3175   934.6939  0.174238 -366.011475 -366.004641 -366.003697 -366.042150  29.054 -1976.926316 -1990.413995 -2001.675899 -1840.182693
71766    gdb_71767              CC12CC3C4CN1C2C34       3.15529    1.824660    1.601600   1.5047   80.45 -0.2178  0.0905  0.3083   933.0940  0.174313 -366.010045 -366.003250 -366.002306 -366.040662  29.021 -1976.028979 -1989.541130 -2000.803034 -1839.248959
71767    gdb_71768              CC12CC3C4OC1C2C34       3.18292    1.828160    1.604200   1.3544   76.45 -0.2163  0.0887  0.3050   916.3513  0.161950 -385.884262 -385.877590 -385.876646 -385.914824  28.366 -1909.369952 -1922.070735 -1932.739643 -1779.292984
71768    gdb_71769              CC12CN3C4CC1C2C34       3.14473    1.811020    1.590540   1.6643   80.35 -0.2191  0.0911  0.3101   936.3781  0.174432 -366.007957 -366.001169 -366.000225 -366.038572  28.927 -1974.718740 -1988.235284 -1999.497188 -1837.937465
71769    gdb_71770              CC12CN3C4CN1C2C34       3.23326    1.850610    1.633480   0.2666   76.88 -0.2092  0.0860  0.2952   905.9113  0.162560 -382.047913 -382.041235 -382.040291 -382.078476  28.116 -1851.187318 -1863.883708 -1874.552616 -1720.750787
71770    gdb_71771              CC12OC3C4CC1C2C34       3.16976    1.863320    1.632250   1.1991   76.65 -0.2163  0.0860  0.3023   909.7671  0.161892 -385.887736 -385.881066 -385.880122 -385.918287  28.406 -1911.549919 -1924.251956 -1934.920864 -1781.466048
71771    gdb_71772              CC12OC3C4OC1C2C34       3.28269    1.908550    1.672910   1.7186   69.21 -0.2027  0.0794  0.2821   864.3677  0.137554 -421.796908 -421.790480 -421.789535 -421.827317  27.001 -1718.221298 -1729.297460 -1738.779748 -1601.163260
71772    gdb_71773              OC12CC3C4C1C2CN34       3.22588    1.820950    1.606270   1.4828   72.90 -0.2273  0.0733  0.3005   886.2086  0.150759 -401.930122 -401.923662 -401.922718 -401.960411  27.785 -1789.543344 -1801.487978 -1811.563890 -1665.672440
71773    gdb_71774              OC12CC3C4CC1C2C34       3.10588    1.813120    1.579550   1.3271   76.48 -0.2424  0.0808  0.3232   913.1818  0.162437 -385.891687 -385.885076 -385.884132 -385.922076  28.727 -1914.029207 -1926.768267 -1937.437175 -1783.843680
71774    gdb_71775              OC12CC3C4CC1C2N34       3.18161    1.848040    1.600220   2.7595   72.79 -0.2314  0.0745  0.3059   887.6329  0.150626 -401.930963 -401.924445 -401.923501 -401.961324  27.862 -1790.071079 -1801.979317 -1812.055229 -1666.245355
71775    gdb_71776              OC12CC3C4OC1C2C34       3.22063    1.858520    1.626750   0.6063   68.89 -0.2178  0.0744  0.2921   865.4112  0.138338 -421.805711 -421.799387 -421.798443 -421.835916  27.194 -1723.745260 -1734.886682 -1744.369598 -1606.559209
71776    gdb_71777              OC12CN3C4CC1C2C34       3.18142    1.840800    1.613410   2.1420   72.88 -0.2247  0.0722  0.2969   885.2648  0.150723 -401.929529 -401.923035 -401.922091 -401.959854  27.835 -1789.171231 -1801.094530 -1811.170442 -1665.322917
71777    gdb_71778              CC12CC3C1C1C2CN31       3.00580    1.904690    1.729690   1.7036   81.17 -0.2046  0.0761  0.2807   905.0368  0.173454 -365.929604 -365.922997 -365.922053 -365.959994  28.667 -1925.551527 -1939.181650 -1950.443554 -1788.629063
71778    gdb_71779              CC12CC3C4CC1C4C23       2.90323    1.881140    1.703870   0.1161   84.74 -0.2456  0.0874  0.3330   932.2405  0.185133 -349.896620 -349.889898 -349.888953 -349.927065  29.533 -2053.457942 -2067.905081 -2079.759354 -1910.192617
71779    gdb_71780              CC12CC3C4CC1C4N23       2.99033    1.926870    1.742160   1.6541   80.48 -0.2097  0.0746  0.2843   902.8537  0.173575 -365.941505 -365.934871 -365.933927 -365.971919  28.709 -1933.019512 -1946.632692 -1957.894596 -1796.112108
71780    gdb_71781              CC12CC3C4CC1N4C23       2.97647    1.905460    1.719320   1.7601   80.44 -0.2092  0.0716  0.2808   909.7766  0.173721 -365.938919 -365.932288 -365.931344 -365.969354  28.603 -1931.396773 -1945.011836 -1956.273740 -1794.502548
71781    gdb_71782              CC12CC3C4OC1C4C23       2.97931    1.922760    1.760740   1.6105   77.10 -0.2348  0.0644  0.2992   885.4789  0.160971 -385.820727 -385.814179 -385.813235 -385.851125  28.136 -1869.501168 -1882.279761 -1892.948669 -1739.321289
71782    gdb_71783              CC12CC3C4OC1C4N23       3.06826    1.967160    1.799260   0.2304   73.11 -0.2209  0.0475  0.2684   856.9530  0.149428 -401.863439 -401.857008 -401.856064 -401.893771  27.247 -1747.699161 -1759.661993 -1769.737905 -1623.855240
71783    gdb_71784              CC12CN3C4CC1C4C23       2.98389    1.911420    1.727990   1.6833   81.07 -0.2034  0.0751  0.2786   906.8442  0.173485 -365.929537 -365.922920 -365.921975 -365.959944  28.681 -1925.509484 -1939.133332 -1950.394608 -1788.597688
71784    gdb_71785              CC12CN3C4CN1C4C23       3.03171    1.989510    1.779330   0.2713   77.78 -0.1965  0.0612  0.2576   873.7105  0.161582 -381.963558 -381.957039 -381.956095 -381.993910  27.949 -1798.253796 -1811.049960 -1821.718868 -1667.684861
71785    gdb_71786              CC12OC3C4CC1C4C23       3.03333    1.926120    1.781870   1.4905   77.24 -0.2347  0.0663  0.3010   881.5925  0.160844 -385.824986 -385.818428 -385.817484 -385.855384  28.224 -1872.173729 -1884.946047 -1895.614955 -1741.993849
71786    gdb_71787              CC12OC3C4CC1N4C23       3.10973    1.948930    1.797600   0.5192   73.19 -0.2198  0.0478  0.2675   859.7805  0.149338 -401.865222 -401.858759 -401.857815 -401.895609  27.297 -1748.818010 -1760.760761 -1770.836673 -1625.008602
71787    gdb_71788              CC12OC3C4OC1C4C23       3.11311    1.963590    1.821560   2.7031   69.85 -0.2224  0.0421  0.2645   840.1626  0.136807 -421.740589 -421.734285 -421.733341 -421.770864  26.628 -1682.880619 -1694.034592 -1703.517508 -1565.738494
71788    gdb_71789              OC12CC3C1C1C2CN31       3.05089    1.934380    1.759580   1.6795   73.76 -0.2121  0.0662  0.2783   855.1358  0.149651 -401.854987 -401.848564 -401.847620 -401.885265  27.653 -1742.395455 -1754.363307 -1764.439219 -1618.517648
71789    gdb_71790              OC12CC3C4CC1C4C23       2.94464    1.910390    1.732690   1.2467   77.26 -0.2421  0.0771  0.3192   882.3208  0.161402 -385.822565 -385.816035 -385.815091 -385.852895  28.486 -1870.654530 -1883.444418 -1894.113326 -1740.431980
71790    gdb_71791              OC12CC3C4CC1N4C23       3.02152    1.933410    1.748110   2.6317   73.04 -0.2111  0.0653  0.2765   860.2733  0.149871 -401.863735 -401.857267 -401.856323 -401.894105  27.600 -1747.884904 -1759.824518 -1769.900430 -1624.064828
71791    gdb_71792              OC12CC3C4OC1C4C23       3.02368    1.951040    1.790310   0.3585   69.65 -0.2313  0.0616  0.2928   836.2864  0.137277 -421.745766 -421.739477 -421.738533 -421.775935  27.040 -1686.129233 -1697.292618 -1706.775534 -1568.920592
71792    gdb_71793              OC12CN3C4CC1C4C23       3.02054    1.944360    1.759470   2.3132   73.88 -0.2095  0.0649  0.2744   856.6854  0.149755 -401.855403 -401.848983 -401.848039 -401.885687  27.610 -1742.656499 -1754.626233 -1764.702145 -1618.782457
71793    gdb_71794              CC12CC3C4CC3C1C24       3.62217    1.653910    1.506590   0.1313   84.91 -0.2506  0.0995  0.3501   975.7128  0.186203 -349.952909 -349.946216 -349.945272 -349.983391  29.262 -2088.779796 -2103.245133 -2115.100033 -1945.537689
71794    gdb_71795              CC12CC3C4CC3N1C24       3.67800    1.711460    1.546350   1.5881   81.27 -0.2282  0.0997  0.3278   943.6611  0.174429 -365.997535 -365.990928 -365.989984 -366.027997  28.470 -1968.178841 -1981.808964 -1993.070868 -1831.301558
71795    gdb_71796              CC12CC3C4OC3C1C24       3.73778    1.669550    1.508210   1.9912   76.71 -0.2355  0.0905  0.3261   936.1723  0.162057 -385.870919 -385.864426 -385.863481 -385.901327  27.914 -1900.997100 -1913.810206 -1924.478487 -1770.823495
71796    gdb_71797              CC12OC3C4CC3C1C24       3.81827    1.695520    1.567660   1.1940   77.09 -0.2335  0.0973  0.3308   924.0169  0.162191 -385.878539 -385.872090 -385.871146 -385.908911  27.777 -1905.778718 -1918.619435 -1929.288343 -1775.582524
71797    gdb_71798              CC12OC3C4OC3C1C24       3.94186    1.713340    1.570160   1.4122   69.12 -0.2472  0.0864  0.3336   884.4971  0.137923 -421.795907 -421.789670 -421.788726 -421.826191  26.412 -1717.593162 -1728.789178 -1738.272094 -1600.456684
71798    gdb_71799              OC12CC3C4CC3C1C24       3.67155    1.677270    1.528120   1.3404   77.23 -0.2387  0.0796  0.3183   922.4333  0.162611 -385.874050 -385.867694 -385.866749 -385.904197  28.100 -1902.961831 -1915.860906 -1926.529186 -1772.624446
71799    gdb_71800              OC12CC3C4CN3C1C24       3.75222    1.720380    1.568810   2.6377   73.45 -0.2193  0.0737  0.2930   891.1973  0.150865 -401.902234 -401.895992 -401.895048 -401.932310  27.308 -1772.043373 -1784.124804 -1794.200716 -1648.038809
71800    gdb_71801              OC12CC3C4OC3C1C24       3.79296    1.693710    1.530370   2.1838   69.27 -0.2404  0.0720  0.3125   882.8868  0.138434 -421.792364 -421.786209 -421.785265 -421.822429  26.746 -1715.369898 -1726.617369 -1736.100285 -1598.095996
71801    gdb_71802              OC12CN3C4CC3C1C24       3.80193    1.704470    1.556890   1.3938   73.31 -0.2335  0.0727  0.3062   894.2897  0.150953 -401.910663 -401.904402 -401.903458 -401.940765  27.307 -1777.332646 -1789.402154 -1799.478066 -1653.344398
71802    gdb_71803              CC12CC3C1C2C1CN31       3.84520    1.541200    1.357330   1.5821   81.98 -0.2229  0.0935  0.3164  1011.3438  0.173290 -365.967175 -365.960129 -365.959185 -365.998057  29.762 -1949.127668 -1962.482314 -1973.744218 -1812.513938
71803    gdb_71804              CC12CC3C4CC4C1C23       3.26208    1.566300    1.456090   0.3533   84.81 -0.2373  0.0869  0.3242  1016.5704  0.185084 -349.913954 -349.906809 -349.905864 -349.944938  30.638 -2064.335183 -2078.516886 -2090.371158 -1921.408085
71804    gdb_71805              CC12CC3C4CC4C1N23       3.42380    1.585320    1.467560   1.5541   80.72 -0.2207  0.0781  0.2988   991.2591  0.173514 -365.963406 -365.956319 -365.955375 -365.994421  29.833 -1946.762586 -1960.091505 -1971.353409 -1810.232316
71805    gdb_71806              CC12CC3C4CC4N1C23       3.25123    1.646050    1.523390   1.1785   81.38 -0.2325  0.0853  0.3178   975.0774  0.173021 -365.952498 -365.945458 -365.944514 -365.983420  29.884 -1939.917718 -1953.276130 -1964.538034 -1803.329089
71806    gdb_71807              CC12CC3C4CN4C1C23       3.27473    1.623920    1.498270   1.5380   81.36 -0.2134  0.0823  0.2957   980.7140  0.173418 -365.951565 -365.944560 -365.943616 -365.982458  29.659 -1939.332252 -1952.712627 -1963.974531 -1802.725425
71807    gdb_71808              CC12CC3C4NC4C1N23       3.48347    1.610590    1.493410   1.6340   77.51 -0.2217  0.0687  0.2904   963.0681  0.161994 -382.005053 -381.998114 -381.997170 -382.035952  29.032 -1824.292282 -1836.824892 -1847.493800 -1694.066595
71808    gdb_71809              CC12CC3C4OC4C1C23       3.34686    1.612980    1.500130   1.9528   77.33 -0.2385  0.0737  0.3121   963.7787  0.160887 -385.841732 -385.834832 -385.833888 -385.872563  29.061 -1882.681995 -1895.239705 -1905.908613 -1752.773827
71809    gdb_71810              CC12CC3C4OC4C1N23       3.51023    1.631700    1.510440   0.1512   73.35 -0.2310  0.0561  0.2871   939.4105  0.149200 -401.888367 -401.881525 -401.880581 -401.919219  28.286 -1763.341706 -1775.046631 -1785.122543 -1639.824089
71810    gdb_71811              CC12OC3C4CC4C1C23       3.41785    1.614300    1.548810   1.5719   77.50 -0.2205  0.0726  0.2931   956.2269  0.160677 -385.837903 -385.830972 -385.830027 -385.868725  29.308 -1880.279263 -1892.817520 -1903.485801 -1750.365447
71811    gdb_71812              CC12OC3C4CN4C1C23       3.46216    1.658470    1.585060   1.2280   74.17 -0.2035  0.0626  0.2661   924.7402  0.148829 -401.873510 -401.866700 -401.865756 -401.904269  28.385 -1754.018804 -1765.743810 -1775.819722 -1630.442830
71812    gdb_71813              CC12OC3C4NC4C1C23       3.44605    1.637610    1.557800   2.7153   74.33 -0.2156  0.0639  0.2796   934.7875  0.148950 -401.871332 -401.864501 -401.863557 -401.902119  28.574 -1752.652090 -1764.363918 -1774.439830 -1629.093685
71813    gdb_71814              CC12OC3C4OC4C1C23       3.47416    1.659070    1.573760   3.1137   70.14 -0.2262  0.0525  0.2787   911.8919  0.136230 -421.754785 -421.748061 -421.747117 -421.785518  27.794 -1691.788737 -1702.679156 -1712.162072 -1574.934011
71814    gdb_71815              OC12CC3C1C2C1CN31       3.91114    1.557780    1.370650   1.1767   74.24 -0.2242  0.0787  0.3029   957.5256  0.149637 -401.889904 -401.883152 -401.882208 -401.920504  28.639 -1764.306187 -1776.067588 -1786.143500 -1640.630438
71815    gdb_71816              OC12CC3C4CC4C1C23       3.32217    1.585590    1.470350   1.0734   77.14 -0.2351  0.0826  0.3176   963.5229  0.161449 -385.837876 -385.831031 -385.830087 -385.868566  29.512 -1880.262320 -1892.854543 -1903.523451 -1750.265673
71816    gdb_71817              OC12CC3C4CN4C1C23       3.34266    1.641580    1.511390   1.4066   73.68 -0.2159  0.0767  0.2926   929.0370  0.149738 -401.875246 -401.868535 -401.867591 -401.905850  28.548 -1755.108160 -1766.895289 -1776.971201 -1631.434921
71817    gdb_71818              OC12CC3C4NC4C1C23       3.37935    1.612560    1.498480   1.8369   73.89 -0.2272  0.0744  0.3016   934.7093  0.150043 -401.881045 -401.874371 -401.873427 -401.911596  28.657 -1758.747085 -1770.557432 -1780.633344 -1635.040588
71818    gdb_71819              OC12CC3C4OC4C1C23       3.41004    1.633980    1.516010   0.9492   69.78 -0.2440  0.0722  0.3162   910.9123  0.137278 -421.765640 -421.759070 -421.758125 -421.796139  27.898 -1698.600347 -1709.587402 -1719.069691 -1581.598784
71819    gdb_71820              OC12CN3C4CC4C1C23       3.41043    1.635230    1.514540   0.4095   73.81 -0.2244  0.0684  0.2928   929.2200  0.149556 -401.865683 -401.859022 -401.858078 -401.896230  28.594 -1749.107291 -1760.925796 -1771.001708 -1625.398285
71820    gdb_71821             CC12CC3C=CC(C1)C23       3.19553    1.703670    1.371480   0.2179   86.33 -0.2267  0.0229  0.2496  1012.9834  0.184947 -349.947261 -349.939996 -349.939051 -349.978330  30.755 -2085.235625 -2099.342027 -2111.196300 -1942.361866
71821    gdb_71822             CC12CC3C=CC(O1)C23       3.33563    1.766810    1.425310   1.6551   78.84 -0.2306  0.0043  0.2349   958.6493  0.160871 -385.873854 -385.866811 -385.865867 -385.904779  29.354 -1902.838839 -1915.306815 -1925.975723 -1772.989656
71822    gdb_71823             OC12CC3C=CC(C1)C23       3.22769    1.735610    1.391790   1.2395   79.10 -0.2318  0.0206  0.2524   959.8704  0.161250 -385.874208 -385.867155 -385.866210 -385.905114  29.715 -1903.060977 -1915.522678 -1926.190959 -1773.199872
71823    gdb_71824             CC12C=CC3CC1(O)C23       2.53343    2.012540    1.364380   1.0092   79.48 -0.2089  0.0172  0.2260   980.2570  0.159421 -385.861650 -385.853840 -385.852896 -385.893199  31.984 -1895.180719 -1907.167396 -1917.836304 -1765.723102
71824    gdb_71825             CC12CC3C=CC1(C)C23       2.46222    1.985070    1.345240   0.4767   87.10 -0.2133  0.0213  0.2346  1031.7688  0.183051 -349.936842 -349.928732 -349.927788 -349.968731  33.103 -2078.697609 -2092.273766 -2104.128666 -1936.338407
71825    gdb_71826             CC12CC3C=CC1(C)N23       2.50855    2.058720    1.367000   1.5918   83.06 -0.2074  0.0075  0.2150  1002.4623  0.171271 -365.985558 -365.977489 -365.976545 -366.017547  32.379 -1960.663166 -1973.375870 -1984.637775 -1824.744089
71826    gdb_71827             CC12CC3C=CC1(O)C23       2.56728    1.998580    1.372080   1.1323   79.83 -0.2172  0.0144  0.2316   979.4219  0.159543 -385.861389 -385.853696 -385.852752 -385.892765  31.846 -1895.016939 -1907.077035 -1917.745943 -1765.450763
71827    gdb_71828             CC12N=CN3CC1(N)C23       2.56094    2.121780    1.422920   2.4274   74.85 -0.2236 -0.0018  0.2217   940.2322  0.148768 -398.071695 -398.063981 -398.063037 -398.103236  30.981 -1717.506566 -1728.663676 -1738.739588 -1594.061113
71828    gdb_71829             CC12N=CN3CC1(O)C23       2.58954    2.129690    1.421210   1.4445   71.08 -0.2203 -0.0074  0.2129   921.2255  0.136099 -417.951126 -417.943560 -417.942615 -417.982587  30.081 -1654.119372 -1664.480800 -1673.963089 -1537.361282
71829    gdb_71830             CC12OC3C=CC1(C)C23       2.45118    2.087550    1.386870   1.5321   80.16 -0.2161  0.0048  0.2209   983.7315  0.158605 -385.856991 -385.849043 -385.848098 -385.888806  31.920 -1892.257155 -1904.157235 -1914.825516 -1762.966455
71830    gdb_71831             CC12OC3C=CC1(O)C23       2.55700    2.098840    1.415840   2.1811   72.90 -0.2207 -0.0015  0.2192   931.3229  0.135098 -421.779711 -421.772208 -421.771264 -421.810980  30.608 -1707.430026 -1717.831615 -1727.314531 -1590.911645
71831    gdb_71832             OC12CC3C=CC1(O)C23       2.63398    2.033550    1.397670   1.2733   72.05 -0.2112  0.0112  0.2223   926.6289  0.136227 -421.784456 -421.777238 -421.776293 -421.815375  30.311 -1710.407556 -1720.987986 -1730.470274 -1593.669547
71832    gdb_71833               CC12C3C=CC1CC23O       2.43536    1.764530    1.534380   0.8068   79.71 -0.2087  0.0183  0.2271   981.6418  0.159529 -385.864836 -385.856943 -385.855999 -385.896552  31.953 -1897.179963 -1909.114556 -1919.783464 -1767.827140
71833    gdb_71834               CC12C3N=CN1CC23N       2.46431    1.865020    1.590810   2.5693   74.98 -0.2191 -0.0022  0.2169   943.4783  0.149189 -398.076916 -398.069208 -398.068264 -398.108526  30.733 -1720.782790 -1731.943665 -1742.019577 -1597.380635
71834    gdb_71835               CC12C3N=CN1CC23O       2.48092    1.868600    1.595610   1.3613   71.29 -0.2214 -0.0066  0.2149   923.3443  0.136317 -417.954104 -417.946490 -417.945546 -417.985680  30.018 -1655.988093 -1666.319402 -1675.802318 -1539.302167
71835    gdb_71836               CC12CC3C=CC1C23C       2.38914    1.745640    1.509570   0.6006   87.31 -0.2124  0.0221  0.2345  1032.1867  0.183182 -349.941766 -349.933609 -349.932664 -349.973720  33.059 -2081.787463 -2095.334127 -2107.188400 -1939.469049
71836    gdb_71837               CC12CC3C=CC1C23O       2.47309    1.745360    1.533250   0.6931   80.18 -0.2154  0.0197  0.2351   984.8452  0.159759 -385.864816 -385.857041 -385.856097 -385.896366  31.798 -1897.167412 -1909.176052 -1919.844960 -1767.710423
71837    gdb_71838               CC12CC3N=CN1C23C       2.44418    1.860950    1.559480   2.3054   78.90 -0.2387 -0.0014  0.2372   973.1854  0.159802 -382.046783 -382.038864 -382.037920 -382.078637  31.279 -1850.478233 -1862.395884 -1873.064792 -1720.851816
71838    gdb_71839               CC12NC3C=CC1C23O       2.44495    1.808380    1.538800   1.1839   76.68 -0.2112  0.0114  0.2225   962.6661  0.148134 -401.895321 -401.887631 -401.886687 -401.926825  31.275 -1767.705403 -1778.878201 -1788.954113 -1644.596923
71839    gdb_71840               CC12OC3C=CC1C23C       2.37972    1.851020    1.533880   1.6472   80.29 -0.2169  0.0054  0.2223   987.7528  0.158762 -385.861063 -385.853065 -385.852121 -385.892959  31.888 -1894.812371 -1906.681076 -1917.349984 -1765.572500
71840    gdb_71841               CC12OC3C=CC1C23O       2.45006    1.853260    1.555530   1.9466   73.48 -0.2223  0.0006  0.2228   941.2249  0.135269 -421.782947 -421.775324 -421.774380 -421.814429  30.674 -1709.460645 -1719.786933 -1729.269849 -1593.075924
71841    gdb_71842               OC12CC3C=CC1C23O       2.49187    1.775510    1.554370   1.8460   72.68 -0.2104  0.0160  0.2264   936.2114  0.136038 -421.785097 -421.777604 -421.776660 -421.816354  30.711 -1710.809790 -1721.217654 -1730.700570 -1594.283878
71842    gdb_71843               CC12CC3C=CC1CC23       2.70810    1.893020    1.620340   0.2949   86.11 -0.2258  0.0216  0.2474   956.3133  0.185046 -349.933840 -349.926709 -349.925765 -349.964626  30.786 -2076.813827 -2091.004315 -2102.859215 -1933.762482
71843    gdb_71844               CC12CC3C=CC1CN23       2.82663    1.933830    1.659990   1.3393   82.30 -0.2122  0.0102  0.2223   923.8598  0.173355 -365.969687 -365.962687 -365.961743 -366.000372  30.026 -1950.703970 -1964.087482 -1975.349386 -1813.966622
71844    gdb_71845               CC12CC3C=CC1OC23       2.80003    1.920860    1.637100   1.6291   78.62 -0.2323  0.0039  0.2361   918.4656  0.160973 -385.856153 -385.849234 -385.848290 -385.886843  29.351 -1891.731302 -1904.277089 -1914.945997 -1761.734655
71845    gdb_71846               CC12NC3C=CC1OC23       2.82836    1.955730    1.664230   1.3045   74.99 -0.2228  0.0000  0.2229   893.8878  0.149322 -401.891882 -401.885052 -401.884107 -401.922533  28.791 -1765.547400 -1777.259855 -1787.335140 -1641.903654
71846    gdb_71847               CC12OC3C=CC1CC23       2.75482    1.954080    1.677250   1.4800   78.66 -0.2304  0.0057  0.2361   910.3506  0.160883 -385.859976 -385.853041 -385.852096 -385.890679  29.435 -1894.130269 -1906.666016 -1917.334297 -1764.141780
71847    gdb_71848               CC12OC3C=CC1NC23       2.81941    1.969430    1.686900   1.1814   75.49 -0.2283 -0.0040  0.2242   888.8068  0.149642 -401.904339 -401.897542 -401.896598 -401.934970  28.630 -1773.364279 -1785.097443 -1795.173355 -1649.707983
71848    gdb_71849               CC12OC3C=CC1OC23       2.84467    1.980000    1.694700   0.2749   71.42 -0.2397 -0.0105  0.2292   873.1931  0.136693 -421.781072 -421.774345 -421.773400 -421.811697  27.993 -1708.284066 -1719.172602 -1728.654891 -1591.361569
71849    gdb_71850               OC12CC3C=CC1CC23       2.74760    1.931900    1.642100   1.1034   78.74 -0.2240  0.0177  0.2417   906.7868  0.161416 -385.860258 -385.853360 -385.852416 -385.890848  29.702 -1894.307226 -1906.866192 -1917.535100 -1764.247829
71850    gdb_71851               OC12CC3C=CC1OC23       2.83572    1.954280    1.657600   2.5493   71.37 -0.2371 -0.0001  0.2370   870.5324  0.137081 -421.780435 -421.773669 -421.772725 -421.811067  28.374 -1707.884343 -1718.748406 -1728.231322 -1590.966238
71851    gdb_71852               CC12CC3C=CCC1C23       3.18934    1.572830    1.290470   0.3792   86.69 -0.2293  0.0270  0.2563  1063.4845  0.184889 -349.945839 -349.938224 -349.937280 -349.977374  31.448 -2084.343307 -2098.230081 -2110.084981 -1941.761967
71852    gdb_71853               CC12CC3N=COC1C23       3.41884    1.649670    1.371000   2.3003   74.69 -0.2395  0.0208  0.2603   972.9583  0.149929 -401.933669 -401.926565 -401.925621 -401.964814  28.656 -1791.769118 -1803.309636 -1813.385548 -1668.435362
71853    gdb_71854               CC12OC3C=CCC1C23       3.31302    1.634370    1.354130   1.6273   79.35 -0.2162  0.0092  0.2254  1004.3352  0.160589 -385.866672 -385.859276 -385.858332 -385.898057  30.082 -1898.332069 -1910.578535 -1921.247443 -1768.771541
71854    gdb_71855               OC12CC3C=CCC1C23       3.20632    1.598740    1.300020   1.2270   79.09 -0.2324  0.0241  0.2565  1010.7886  0.161282 -385.868756 -385.861428 -385.860484 -385.900028  30.318 -1899.639798 -1911.928934 -1922.597842 -1770.008361
71855    gdb_71856               OC12CC3N=COC1C23       3.43941    1.678220    1.381970   1.8060   67.24 -0.2393  0.0178  0.2571   920.7420  0.126298 -437.855806 -437.849019 -437.848075 -437.886648  27.481 -1606.576152 -1616.537858 -1625.427778 -1496.167199
71856    gdb_71857             CC12CC3CC(=O)C1C23       2.89529    1.580730    1.262110   3.4605   79.64 -0.2280 -0.0064  0.2216  1050.7326  0.160437 -385.902756 -385.895254 -385.894310 -385.934436  30.306 -1920.975104 -1933.155054 -1943.823962 -1791.599691
71857    gdb_71858             CC12CC3CC(=O)C1N23       3.02715    1.592170    1.280560   2.7696   76.05 -0.2424 -0.0205  0.2219  1023.9294  0.148635 -401.947327 -401.939893 -401.938949 -401.978998  29.550 -1800.339636 -1811.673076 -1821.748988 -1677.335950
71858    gdb_71859             CC12CC3CC(=O)N1C23       2.82604    1.725370    1.353930   4.1062   75.61 -0.2442 -0.0062  0.2381   993.1881  0.148474 -401.949224 -401.941847 -401.940903 -401.980825  29.474 -1801.530021 -1812.899229 -1822.975141 -1678.482409
71859    gdb_71860             CC12CC3NC(=O)C1C23       3.04204    1.583050    1.285030   4.0590   75.74 -0.2320  0.0245  0.2565  1021.4493  0.149834 -401.967655 -401.960401 -401.959457 -401.999015  29.441 -1813.095639 -1824.542031 -1834.617943 -1689.896797
71860    gdb_71861             CC12CC3NC(=O)N1C23       2.97032    1.717490    1.365020   4.8421   71.88 -0.2447  0.0215  0.2662   969.1536  0.137729 -418.010258 -418.003113 -418.002169 -418.041574  28.617 -1691.225234 -1701.850844 -1711.333760 -1574.376155
71861    gdb_71862             CC12CC3OC(=N)C1C23       3.13088    1.582150    1.292020   3.4290   77.33 -0.2471  0.0273  0.2744  1021.6187  0.149438 -401.945720 -401.938490 -401.937546 -401.977100  29.252 -1799.331229 -1810.792681 -1820.868593 -1676.144937
71862    gdb_71863             CC12CC3OC(=N)N1C23       3.04301    1.713250    1.371020   4.1394   73.38 -0.2567  0.0256  0.2823   969.9097  0.137271 -417.985641 -417.978523 -417.977578 -418.016974  28.453 -1675.777845 -1686.420397 -1695.902686 -1558.939434
71863    gdb_71864             CC12CC3OC(=O)C1C23       3.15442    1.580130    1.291440   4.8443   71.82 -0.2554  0.0103  0.2657  1002.6339  0.137296 -421.847569 -421.840491 -421.839547 -421.878876  28.278 -1750.011532 -1760.679812 -1770.162728 -1633.516996
71864    gdb_71865             CC12CC3OC(=O)N1C23       3.07001    1.710260    1.369650   5.2250   68.07 -0.2727  0.0087  0.2813   952.2403  0.125133 -437.889006 -437.882035 -437.881091 -437.920262  27.487 -1627.409451 -1637.255695 -1646.145615 -1517.260286
71865    gdb_71866             CC12CN3CC(=O)C1C23       3.01213    1.594120    1.278320   2.8852   76.08 -0.2178 -0.0130  0.2048  1023.5671  0.148727 -401.931668 -401.924299 -401.923354 -401.963258  29.433 -1790.513473 -1801.887701 -1811.962985 -1667.458958
71866    gdb_71867             CC12OC3CC(=O)C1C23       3.06053    1.604040    1.307230   3.4999   72.41 -0.2341 -0.0111  0.2229   998.5635  0.135966 -421.822595 -421.815297 -421.814353 -421.854149  29.034 -1734.340122 -1744.870351 -1754.353267 -1618.000581
71867    gdb_71868             OC12CC3CC(=O)C1C23       2.96538    1.586250    1.270890   2.4736   72.23 -0.2313 -0.0097  0.2216   999.7577  0.136819 -421.825832 -421.818666 -421.817722 -421.857175  29.133 -1736.371369 -1746.984428 -1756.467344 -1619.899423
71868    gdb_71869             OC12CC3NC(=O)C1C23       3.11737    1.590560    1.294140   3.1039   68.17 -0.2359  0.0203  0.2562   970.2776  0.126112 -437.890014 -437.883059 -437.882115 -437.921082  28.332 -1628.041980 -1637.898264 -1646.788184 -1517.774844
71869    gdb_71870             OC12CC3OC(=N)C1C23       3.20694    1.591140    1.301770   2.3486   69.78 -0.2503  0.0232  0.2735   970.0773  0.125729 -437.868091 -437.861172 -437.860227 -437.899169  28.114 -1614.285100 -1624.163974 -1633.053267 -1504.024239
71870    gdb_71871             OC12CC3OC(=O)C1C23       3.23629    1.587050    1.300390   3.7120   64.45 -0.2596  0.0062  0.2658   951.5091  0.113570 -457.769725 -457.762966 -457.762022 -457.800712  27.138 -1564.830488 -1573.921211 -1582.218135 -1461.250088
71871    gdb_71872             OC12CN3CC(=O)C1C23       3.08087    1.602340    1.288690   1.9208   68.86 -0.2221 -0.0162  0.2059   972.0791  0.125136 -437.853903 -437.846899 -437.845955 -437.885119  28.212 -1605.382003 -1615.207538 -1624.097458 -1495.207737
71872    gdb_71873             CC12CC3CC(=CC1)C23       2.87629    1.858840    1.419490   0.7205   87.81 -0.2139  0.0039  0.2178   994.6906  0.184215 -349.912446 -349.905143 -349.904199 -349.943390  31.191 -2063.388899 -2077.471456 -2089.326356 -1920.436701
71873    gdb_71874             CC12CC3OC(=NC1)C23       3.02261    1.923550    1.459790   3.7911   74.53 -0.2344 -0.0164  0.2180   923.2354  0.148479 -401.886241 -401.879265 -401.878321 -401.917042  28.943 -1762.007621 -1773.628461 -1783.704373 -1638.458002
71874    gdb_71875             CC12CC=C3CC(O1)C23       2.99297    1.951760    1.477280   1.0143   80.90 -0.2200 -0.0076  0.2124   938.4981  0.159899 -385.834945 -385.827826 -385.826882 -385.865802  29.837 -1878.423091 -1890.843377 -1901.512285 -1748.531238
71875    gdb_71876             CC12CN3CC(=CC1)C23       2.92124    1.911470    1.447430   1.0974   84.10 -0.2056 -0.0019  0.2037   964.0617  0.172769 -365.943521 -365.936341 -365.935397 -365.974404  30.292 -1934.284570 -1947.555130 -1958.817034 -1797.671468
71876    gdb_71877             OC12CC3CC(=CC1)C23       2.91282    1.894420    1.440140   1.5455   80.63 -0.2193  0.0004  0.2197   944.2097  0.160451 -385.839191 -385.832090 -385.831146 -385.869987  30.154 -1881.087494 -1893.519075 -1904.187983 -1751.157363
71877    gdb_71878             OC12CC3NC(=NC1)C23       3.04096    1.935780    1.472850   2.4061   72.06 -0.2364 -0.0245  0.2118   893.5256  0.137160 -417.926127 -417.919286 -417.918342 -417.956756  28.677 -1638.432274 -1649.248647 -1658.731563 -1521.152097
71878    gdb_71879             OC12CC3OC(=NC1)C23       3.05496    1.966980    1.482940   3.0881   67.47 -0.2403 -0.0205  0.2198   872.3382  0.124823 -437.811377 -437.804669 -437.803724 -437.841944  27.796 -1578.696555 -1588.707833 -1597.597126 -1468.115036
71879    gdb_71880             OC12CN3CC(=CC1)C23       2.96242    1.945560    1.467990   2.2922   76.94 -0.2077 -0.0060  0.2017   914.4098  0.148974 -401.868552 -401.861569 -401.860625 -401.899295  29.266 -1750.907615 -1762.524061 -1772.599973 -1627.321600
71880    gdb_71881            CC12CC3(O)CC(O1)C23       2.94317    1.672000    1.312000   1.0521   74.80 -0.2395  0.0689  0.3085  1013.2494  0.158324 -422.986145 -422.978211 -422.977267 -423.017921  32.053 -1836.626599 -1848.534837 -1859.203745 -1707.055403
71881    gdb_71882            CC12CC3CC(C)(C1)C23       2.69393    1.654040    1.266900   0.1506   89.32 -0.2512  0.0896  0.3408  1113.5161  0.206258 -351.132946 -351.124618 -351.123674 -351.164929  34.462 -2201.412014 -2216.628479 -2229.669371 -2045.740836
71882    gdb_71883            CC12CC3CC(C)(O1)C23       2.65934    1.814180    1.327130   1.4874   82.17 -0.2317  0.0822  0.3140  1047.9610  0.181975 -387.064133 -387.055982 -387.055037 -387.096039  33.210 -2021.898004 -2035.447806 -2047.302078 -1879.293446
71883    gdb_71884            CC12CC3CC(O)(C1)C23       2.73491    1.675030    1.283290   1.1693   81.90 -0.2408  0.0802  0.3210  1061.0201  0.182524 -387.059394 -387.051240 -387.050295 -387.091295  33.432 -2018.924239 -2032.472158 -2044.326431 -1876.316543
71884    gdb_71885            CC12CC3OC(C)(C1)C23       2.89834    1.650320    1.294530   1.6637   82.17 -0.2332  0.0801  0.3133  1066.1933  0.182105 -387.060178 -387.052074 -387.051129 -387.092031  33.075 -2019.416206 -2032.995501 -2044.849773 -1876.778390
71885    gdb_71886            CC12CN3CC(C)(C1)C23       2.75187    1.676540    1.281400   1.6149   85.56 -0.2015  0.0791  0.2806  1087.8060  0.194818 -367.164445 -367.156259 -367.155315 -367.196363  33.483 -2072.573748 -2086.990140 -2099.438036 -1923.239156
71886    gdb_71887            CC12CN3CC(C)(O1)C23       2.70606    1.839900    1.340390   0.8989   78.48 -0.2085  0.0666  0.2751  1023.6021  0.170374 -403.093540 -403.085511 -403.084567 -403.125403  32.312 -1891.746990 -1904.484167 -1915.746071 -1755.492823
71887    gdb_71888            CC12CN3CC(O)(C1)C23       2.78578    1.701040    1.298220   2.3763   78.27 -0.2045  0.0706  0.2751  1035.3683  0.170921 -403.090086 -403.082022 -403.081078 -403.122016  32.525 -1889.579574 -1902.294789 -1913.556693 -1753.367450
71888    gdb_71889            OC12CC3CC(O)(C1)C23       2.77683    1.696320    1.299710   2.4682   74.52 -0.2438  0.0765  0.3203  1008.9352  0.158656 -422.985251 -422.977255 -422.976311 -423.017083  32.455 -1836.065606 -1847.934939 -1858.603847 -1706.529551
71889    gdb_71890            OC12CN3CC(O)(C1)C23       2.82402    1.724480    1.315080   3.4465   71.11 -0.2095  0.0658  0.2754   983.4048  0.147039 -439.015220 -439.007307 -439.006363 -439.047104  31.534 -1706.267252 -1717.299488 -1727.375400 -1583.141201
71890    gdb_71891              CC12C3CC1(O)CC2O3       2.33567    1.844900    1.604360   1.2697   74.58 -0.2399  0.0676  0.3075   957.4552  0.158587 -422.983916 -422.975860 -422.974916 -423.015894  31.958 -1835.227882 -1847.059564 -1857.728472 -1705.783443
71891    gdb_71892              CC12C3CC1CC2(O)C3       2.29399    1.799540    1.591120   0.9622   81.75 -0.2372  0.0798  0.3170  1000.2117  0.182564 -387.060920 -387.052583 -387.051639 -387.093083  33.516 -2019.881818 -2033.314903 -2045.169803 -1877.438530
71892    gdb_71893              CC12C3CN1CC2(O)C3       2.34569    1.839220    1.625460   2.0998   78.17 -0.2028  0.0727  0.2755   969.9189  0.170829 -403.094389 -403.086146 -403.085202 -403.126567  32.691 -1892.279745 -1904.882636 -1916.144540 -1756.223243
71893    gdb_71894              CC12CC3CC(C1)C23C       2.26542    1.762940    1.558130   0.3089   88.94 -0.2459  0.0829  0.3288  1051.9266  0.206297 -351.133734 -351.125255 -351.124310 -351.165915  34.542 -2201.906491 -2217.028203 -2230.068467 -2046.359560
71894    gdb_71895              CC12CC3CC(C1)C23O       2.33756    1.774190    1.592940   1.1433   81.62 -0.2286  0.0748  0.3034  1002.5379  0.182848 -387.057728 -387.049545 -387.048601 -387.089641  33.346 -2017.878809 -2031.408530 -2043.263430 -1875.278644
71895    gdb_71896              CC12CC3CC(O1)C23C       2.29908    1.840840    1.591220   1.7568   81.85 -0.2319  0.0829  0.3148  1005.5509  0.182232 -387.061194 -387.052952 -387.052008 -387.093237  33.116 -2020.053755 -2033.546453 -2045.401354 -1877.535166
71896    gdb_71897              CC12CC3CC(O1)C23O       2.36830    1.853890    1.624960   2.2217   74.68 -0.2378  0.0630  0.3007   956.7257  0.158651 -422.983732 -422.975742 -422.974798 -423.015581  31.963 -1835.112420 -1846.985518 -1857.654426 -1705.587032
71897    gdb_71898              CC12CC3CN(C1)C23C       2.32216    1.799450    1.591960   1.4856   85.21 -0.2005  0.0809  0.2814  1021.0878  0.194691 -367.167997 -367.159671 -367.158727 -367.200067  33.666 -2074.802660 -2089.131201 -2101.579097 -1925.563450
71898    gdb_71899              CC12CC3OC(C1)C23C       2.30398    1.806790    1.570760   1.9239   81.74 -0.2337  0.0745  0.3082  1009.2432  0.182281 -387.057313 -387.049074 -387.048130 -387.089384  33.024 -2017.618393 -2031.112974 -2042.967874 -1875.117374
71899    gdb_71900              CC12CC3OC(C1)C23O       2.38188    1.816470    1.604750   0.9060   74.54 -0.2410  0.0631  0.3041   959.9825  0.158917 -422.980619 -422.972752 -422.971808 -423.012312  31.722 -1833.158984 -1845.109266 -1855.778174 -1703.535705
71900    gdb_71901              CC12CN3CC(O1)C23C       2.36001    1.873630    1.621350   1.0625   78.22 -0.2080  0.0689  0.2769   976.3273  0.170548 -403.093299 -403.085197 -403.084253 -403.125251  32.273 -1891.595760 -1904.287130 -1915.549034 -1755.397442
71901    gdb_71902              OC12CC3CC(C1)C23O       2.35571    1.808110    1.616830   1.9390   74.45 -0.2252  0.0728  0.2980   954.9233  0.158917 -422.981420 -422.973352 -422.972408 -423.013357  32.376 -1833.661619 -1845.485771 -1856.154679 -1704.191452
71902    gdb_71903              OC12CC3OC(C1)C23O       2.40132    1.853600    1.629910   0.4475   67.41 -0.2384  0.0587  0.2972   912.0615  0.135039 -458.903922 -458.896203 -458.895259 -458.935573  30.717 -1648.697694 -1658.963114 -1668.446030 -1532.162997
71903    gdb_71904              CC12CC3C(CC3O1)O2       3.13980    1.767210    1.755340   1.7948   73.54 -0.2444  0.0894  0.3338   900.9747  0.161453 -423.037024 -423.030304 -423.029360 -423.067590  28.700 -1868.553630 -1881.223664 -1891.892572 -1738.223148
71904    gdb_71905              CC12CC3C(CN3C1)O2       3.13432    1.730360    1.693100   0.8367   77.26 -0.2059  0.0857  0.2916   926.8323  0.173883 -403.134796 -403.127974 -403.127030 -403.165412  29.263 -1917.635501 -1931.130082 -1942.391986 -1780.598831
71905    gdb_71906              CC12CC3CC(C1)C3C2       2.99239    1.618980    1.573570   0.1356   87.58 -0.2681  0.0810  0.3490  1013.0939  0.209806 -351.180363 -351.173210 -351.172266 -351.211165  31.414 -2231.166608 -2247.120397 -2260.161289 -2074.754342
71906    gdb_71907              CC12CC3CC(C1)C3O2       3.12992    1.683530    1.604180   1.2082   80.14 -0.2461  0.0841  0.3302   964.2146  0.185824 -387.111252 -387.104291 -387.103346 -387.141995  30.028 -2051.465600 -2065.762138 -2077.616411 -1908.131250
71907    gdb_71908              CC12CC3CC(O1)C3C2       3.06283    1.690610    1.659120   1.4093   80.76 -0.2346  0.0833  0.3180   956.9654  0.185538 -387.106285 -387.099323 -387.098379 -387.136987  30.144 -2048.348763 -2062.644673 -2074.499573 -1904.988685
71908    gdb_71909              CC12CC3CC(O1)C3O2       3.22792    1.754100    1.687770   1.4447   73.11 -0.2504  0.0858  0.3362   909.5132  0.161612 -423.040164 -423.033432 -423.032487 -423.070786  28.601 -1870.524008 -1883.186512 -1893.854792 -1740.228667
71909    gdb_71910              CC12CC3OC(C1)C3C2       3.06375    1.646900    1.613800   1.7608   80.15 -0.2324  0.0805  0.3130   965.7668  0.185762 -387.105820 -387.098912 -387.097968 -387.136491  29.934 -2048.056972 -2062.386767 -2074.241667 -1904.677440
71910    gdb_71911              CC12CC3OC(C1)C3O2       3.20611    1.713500    1.645140   0.7987   72.93 -0.2420  0.0777  0.3197   917.2410  0.161684 -423.035466 -423.028759 -423.027815 -423.066062  28.539 -1867.575971 -1880.254162 -1890.923070 -1737.264314
71911    gdb_71912              OC12CC3CC(C1)C3C2       3.03578    1.641300    1.594560   1.2550   80.09 -0.2512  0.0760  0.3272   961.8179  0.186287 -387.105539 -387.098650 -387.097706 -387.136120  30.278 -2047.880642 -2062.222360 -2074.077260 -1904.444634
71912    gdb_71913              OC12CC3OC(C1)C3C2       3.11339    1.668690    1.635080   0.3956   72.75 -0.2403  0.0683  0.3085   914.9387  0.162276 -423.030886 -423.024257 -423.023313 -423.061316  28.771 -1864.701979 -1877.429117 -1888.098025 -1734.286156
71913    gdb_71914             CC12CC3CC(C13)C2=O       2.49877    1.941660    1.393010   3.0028   78.87 -0.2318 -0.0125  0.2193   985.9386  0.159924 -385.876451 -385.868806 -385.867862 -385.908272  30.369 -1904.468480 -1916.558696 -1927.227604 -1775.181545
71914    gdb_71915             CC12CC3CC(N13)C2=O       2.51049    2.000810    1.428490   2.4693   75.24 -0.2431 -0.0277  0.2155   956.9479  0.148306 -401.918500 -401.910988 -401.910043 -401.950205  29.526 -1782.250434 -1793.534929 -1803.610213 -1659.268083
71915    gdb_71916             CC12CC3CN(C13)C2=O       2.50639    2.029660    1.466270   3.9283   75.23 -0.2291 -0.0041  0.2250   945.6793  0.148782 -401.924313 -401.916926 -401.915982 -401.955861  29.170 -1785.898144 -1797.261077 -1807.336989 -1662.817274
71916    gdb_71917             CC12CC3OC(C13)C2=O       2.56379    1.981620    1.412630   3.4081   71.62 -0.2298 -0.0290  0.2008   941.9139  0.135764 -421.792211 -421.784796 -421.783852 -421.823915  28.889 -1715.273889 -1725.730699 -1735.213615 -1599.028474
71917    gdb_71918             CC12CN3CC(C13)C2=O       2.54992    1.972280    1.409230   1.4891   75.09 -0.2255 -0.0224  0.2031   959.3419  0.148241 -401.906376 -401.898857 -401.897913 -401.938140  29.473 -1774.642515 -1785.922617 -1795.998529 -1651.697187
71918    gdb_71919             CC12NC3CN(C13)C2=O       2.51406    2.093630    1.479740   4.5353   71.76 -0.2304 -0.0114  0.2190   921.6795  0.136985 -417.955861 -417.948579 -417.947635 -417.987282  28.765 -1657.090627 -1667.630268 -1677.113184 -1540.307437
71919    gdb_71920             CC12OC3CC(C13)C2=O       2.51926    2.042800    1.427180   3.2396   71.98 -0.2284 -0.0267  0.2017   939.1137  0.135629 -421.797363 -421.789929 -421.788985 -421.829080  28.989 -1718.506815 -1728.951702 -1738.434618 -1602.269558
71920    gdb_71921             CC12OC3CN(C13)C2=N       2.52136    2.135890    1.478570   2.6300   73.53 -0.2313 -0.0061  0.2252   920.3501  0.136541 -417.943057 -417.935790 -417.934846 -417.974465  28.738 -1649.056001 -1659.605055 -1669.087971 -1532.264654
71921    gdb_71922             CC12OC3CN(C13)C2=O       2.53436    2.137090    1.500680   3.6415   68.58 -0.2334 -0.0225  0.2110   899.7331  0.124348 -437.841286 -437.834130 -437.833185 -437.872667  27.839 -1597.464722 -1607.194876 -1616.084169 -1487.393995
71922    gdb_71923             OC12CC3CC(C13)C2=O       2.65639    1.954760    1.384130   2.5854   71.85 -0.2447 -0.0206  0.2241   938.7723  0.136736 -421.803625 -421.796466 -421.795522 -421.834933  28.862 -1722.436276 -1733.053729 -1742.536645 -1605.942368
71923    gdb_71924             OC12CC3CN(C13)C2=N       2.56158    2.061680    1.443840   2.1665   73.31 -0.2307  0.0012  0.2319   920.9033  0.137480 -417.951554 -417.944387 -417.943443 -417.982851  28.798 -1654.387945 -1664.999750 -1674.482666 -1537.526944
71924    gdb_71925             OC12CC3CN(C13)C2=O       2.52795    2.078900    1.463450   2.9857   68.22 -0.2366 -0.0161  0.2205   901.2237  0.125397 -437.849600 -437.842591 -437.841647 -437.880803  27.824 -1602.681831 -1612.504230 -1621.394150 -1492.499409
71925    gdb_71926             OC12CC3NC(C13)C2=O       2.71010    1.979370    1.396160   3.1552   68.27 -0.2264 -0.0244  0.2020   913.6914  0.125226 -437.835958 -437.828946 -437.828001 -437.867133  28.258 -1594.121354 -1603.941869 -1612.831162 -1483.921361
71926    gdb_71927             OC12CC3OC(C13)C2=O       2.72915    1.998750    1.408490   2.2607   64.63 -0.2414 -0.0349  0.2065   893.0824  0.112549 -457.719275 -457.712372 -457.711428 -457.750423  27.350 -1533.172659 -1542.173021 -1550.469945 -1429.693288
71927    gdb_71928             OC12CN3CC(C13)C2=O       2.71388    1.983550    1.403210   1.2413   68.05 -0.2312 -0.0318  0.1994   911.8873  0.124992 -437.832422 -437.825382 -437.824438 -437.863679  27.971 -1591.902482 -1601.705427 -1610.595347 -1481.753944
71928    gdb_71929             CC12CC3CC(C=C1)C23       2.74004    1.900120    1.449430   0.1626   86.24 -0.2269  0.0224  0.2494   991.1293  0.184873 -349.945557 -349.938278 -349.937334 -349.976609  30.850 -2084.166349 -2098.263967 -2110.118867 -1941.281923
71929    gdb_71930             CC12CC3OC(C=C1)C23       2.84071    1.939910    1.482880   1.8631   78.57 -0.2322  0.0024  0.2346   942.3593  0.160892 -385.868098 -385.861090 -385.860146 -385.898956  29.318 -1899.226897 -1911.716836 -1922.385744 -1769.335672
71930    gdb_71931             CC12OC3CC(C=C1)C23       2.85283    1.979840    1.498170   1.6666   78.87 -0.2292  0.0054  0.2345   938.2152  0.160696 -385.872684 -385.865632 -385.864688 -385.903576  29.475 -1902.104653 -1914.566982 -1925.235890 -1772.234763
71931    gdb_71932             OC12CC3CC(C=C1)C23       2.76499    1.940060    1.470220   1.2637   78.74 -0.2346  0.0176  0.2521   941.1678  0.160998 -385.870858 -385.863731 -385.862787 -385.901850  29.870 -1900.958822 -1913.374087 -1924.042995 -1771.151683
71932    gdb_71933             OC12CC3OC(C=C1)C23       2.86652    1.982290    1.505220   1.5211   71.17 -0.2381 -0.0024  0.2357   892.4223  0.137019 -421.792769 -421.785933 -421.784989 -421.823536  28.315 -1715.624039 -1726.444176 -1735.927092 -1598.790648
71933    gdb_71934             OC12CN3CC(C=C1)C23       2.82941    1.989410    1.484780   2.5252   75.20 -0.2077  0.0018  0.2094   913.4579  0.149826 -401.905104 -401.898322 -401.897378 -401.935746  28.608 -1773.844324 -1785.586900 -1795.662812 -1650.194930
71934    gdb_71935              CC12CC3CC(CC1)C23       2.47624    1.890360    1.401330   0.1560   87.59 -0.2622  0.0813  0.3435  1044.2055  0.208667 -351.152677 -351.144998 -351.144053 -351.184370  32.285 -2213.793394 -2229.417113 -2242.457377 -2057.940238
71935    gdb_71936              CC12CC3CC(CO1)C23       2.62168    1.945690    1.455700   1.4693   80.96 -0.2347  0.0796  0.3144   987.6652  0.184334 -387.080509 -387.073006 -387.072061 -387.112076  30.949 -2032.174091 -2046.130519 -2057.984791 -1889.356808
71936    gdb_71937              CC12CC3CC(OC1)C23       2.69681    1.874440    1.424140   1.6130   80.88 -0.2362  0.0810  0.3172   997.2724  0.184531 -387.076848 -387.069342 -387.068398 -387.108420  30.835 -2029.876781 -2043.831326 -2055.686226 -1887.062635
71937    gdb_71938              CC12CC3OC(CC1)C23       2.59643    1.910820    1.431380   1.7241   80.63 -0.2383  0.0765  0.3148   996.4003  0.184556 -387.080422 -387.072915 -387.071971 -387.112259  30.784 -2032.119498 -2046.073416 -2057.928316 -1889.471642
71938    gdb_71939              CC12CC3OC(CO1)C23       2.74711    1.963030    1.479730   1.9397   73.93 -0.2427  0.0731  0.3158   942.4029  0.160229 -423.005114 -422.997846 -422.996902 -423.036563  29.431 -1848.529817 -1860.855977 -1871.524885 -1718.753426
71939    gdb_71940              CC12CCC3CC(O1)C23       2.66430    1.911880    1.430310   1.6388   80.69 -0.2371  0.0760  0.3131   997.0365  0.184394 -387.084426 -387.076816 -387.075872 -387.116569  30.967 -2034.632044 -2048.521328 -2060.376228 -1892.176206
71940    gdb_71941              CC12CCN3CC(O1)C23       2.71751    1.964520    1.469380   0.7557   77.20 -0.2137  0.0654  0.2790   962.3740  0.172872 -403.118526 -403.111173 -403.110229 -403.150044  30.006 -1907.425930 -1920.587303 -1931.849207 -1770.955272
71941    gdb_71942              CC12CN3CC(CO1)C23       2.67125    1.986450    1.475640   1.1681   77.26 -0.2132  0.0716  0.2848   960.4823  0.172817 -403.112512 -403.105159 -403.104214 -403.143987  29.972 -1903.652090 -1916.813464 -1928.074741 -1767.154450
71942    gdb_71943              CC12CN3CC(OC1)C23       2.74036    1.919750    1.444710   1.2864   77.19 -0.2139  0.0713  0.2852   969.5323  0.172940 -403.108798 -403.101432 -403.100488 -403.140292  29.887 -1901.321522 -1914.474738 -1925.736642 -1764.835805
71943    gdb_71944              CC12COC3CC(O1)C23       2.76085    1.965170    1.469270   1.9475   73.86 -0.2427  0.0742  0.3169   945.6292  0.160270 -423.005527 -422.998187 -422.997243 -423.037117  29.495 -1848.788979 -1861.069957 -1871.738865 -1719.101066
71944    gdb_71945              OC12CC3CC(CC1)C23       2.50371    1.924010    1.418760   1.1672   80.28 -0.2478  0.0750  0.3227   995.3156  0.184825 -387.079165 -387.071644 -387.070700 -387.110878  31.306 -2031.330719 -2045.275852 -2057.130752 -1888.605052
71945    gdb_71946              OC12CC3CC(OC1)C23       2.71526    1.911590    1.440440   1.3573   73.57 -0.2407  0.0643  0.3050   948.5604  0.160704 -423.000878 -422.993558 -422.992613 -423.032343  29.841 -1845.871689 -1858.165218 -1868.833499 -1716.105338
71946    gdb_71947              OC12CC3OC(CC1)C23       2.62542    1.946800    1.450520   1.3429   73.37 -0.2417  0.0655  0.3072   946.9686  0.160738 -423.006698 -422.999365 -422.998421 -423.038529  29.783 -1849.523792 -1861.809163 -1872.478071 -1719.987109
71947    gdb_71948              OC12CN3CC(CC1)C23       2.55087    1.962070    1.437310   2.4009   76.60 -0.2075  0.0694  0.2769   968.4689  0.173279 -403.111894 -403.104499 -403.103555 -403.143558  30.336 -1903.264290 -1916.399308 -1927.661212 -1766.885249
71948    gdb_71949              OC12CN3CC(OC1)C23       2.75420    1.959700    1.461510   1.4981   69.92 -0.2169  0.0571  0.2739   921.2008  0.149008 -439.031647 -439.024427 -439.023483 -439.063113  28.933 -1716.575342 -1728.042442 -1738.118354 -1593.186993
71949    gdb_71950              CC12CC3CC(C1)OC23       2.78092    1.849780    1.597410   1.3272   80.07 -0.2438  0.0879  0.3317   956.9813  0.186033 -387.108401 -387.101449 -387.100505 -387.139161  29.880 -2049.676572 -2063.978757 -2075.833657 -1906.352889
71950    gdb_71951              CC12CC3CC(CC13)C2       2.68585    1.811530    1.576130   0.1373   87.63 -0.2668  0.0848  0.3516   999.3670  0.209775 -351.181445 -351.174267 -351.173323 -351.212295  31.407 -2231.845573 -2247.783674 -2260.824566 -2075.463427
71951    gdb_71952              CC12CC3CC(CC13)O2       2.75058    1.909130    1.644010   1.3761   80.70 -0.2351  0.0869  0.3220   944.7519  0.185563 -387.107316 -387.100338 -387.099394 -387.138053  30.131 -2048.995725 -2063.281595 -2075.136495 -1905.657609
71952    gdb_71953              CC12CC3CC(O1)C2C3       2.80929    1.844020    1.626730   1.6593   80.29 -0.2300  0.0889  0.3189   951.4364  0.185797 -387.110555 -387.103610 -387.102666 -387.141282  29.967 -2051.028227 -2065.334804 -2077.189704 -1907.683836
71953    gdb_71954              CC12CC3CC(O1)C2O3       2.90973    1.882100    1.647440   0.4755   72.95 -0.2404  0.0840  0.3244   909.7462  0.161823 -423.036292 -423.029562 -423.028618 -423.066927  28.505 -1868.094293 -1880.758052 -1891.426960 -1737.807109
71954    gdb_71955              CC12CC3CC(OC13)O2       2.85495    1.950350    1.667830   1.6076   73.03 -0.2517  0.0890  0.3407   902.8412  0.161797 -423.038207 -423.031484 -423.030540 -423.068829  28.482 -1869.295973 -1881.964124 -1892.633032 -1739.000631
71955    gdb_71956              CC12CC3OC(C1)OC23       2.89014    1.885270    1.638380   1.8471   72.88 -0.2535  0.0919  0.3454   910.2076  0.161888 -423.034364 -423.027661 -423.026717 -423.064980  28.387 -1866.884456 -1879.565158 -1890.234066 -1736.585349
71956    gdb_71957              CC12CC3OC(CC13)C2       2.78869    1.840850    1.614920   1.5408   80.61 -0.2365  0.0877  0.3241   952.7827  0.185636 -387.103878 -387.096924 -387.095980 -387.134597  30.041 -2046.838349 -2061.139279 -2072.994179 -1903.488938
71957    gdb_71958              CC12CC3OC(CC13)O2       2.86627    1.943480    1.686180   2.0854   73.29 -0.2467  0.0910  0.3377   898.1935  0.161611 -423.035485 -423.028768 -423.027824 -423.066069  28.600 -1867.587893 -1880.259810 -1890.928718 -1737.268707
71958    gdb_71959              CC12CN3CC(CC13)O2       2.82955    1.938530    1.671730   0.8265   77.16 -0.2064  0.0902  0.2966   917.7078  0.173863 -403.135970 -403.129115 -403.128170 -403.166645  29.290 -1918.372197 -1931.846070 -1943.107346 -1781.372549
71959    gdb_71960              CC12CN3CC(O1)C2C3       2.89822    1.881330    1.652400   1.5124   76.43 -0.2073  0.0851  0.2924   921.6465  0.174360 -403.138979 -403.132191 -403.131247 -403.169623  29.006 -1920.260371 -1933.776288 -1945.038192 -1783.241271
71960    gdb_71961              OC12CC3CC(C1)OC23       2.81485    1.883840    1.623740   2.4591   72.72 -0.2467  0.0762  0.3230   906.6200  0.162266 -423.033886 -423.027141 -423.026197 -423.064494  28.841 -1866.584506 -1879.238853 -1889.907761 -1736.280380
71961    gdb_71962              OC12CC3CC(CC13)C2       2.71554    1.845910    1.603040   1.2662   80.29 -0.2497  0.0831  0.3329   948.3817  0.186151 -387.108426 -387.101458 -387.100514 -387.139131  30.328 -2049.692260 -2063.984405 -2075.839305 -1906.334064
71962    gdb_71963              OC12CC3OC(C1)OC23       2.92756    1.920380    1.666470   2.1180   65.60 -0.2607  0.0685  0.3292   859.9324  0.138115 -458.959255 -458.952768 -458.951824 -458.989706  27.336 -1683.419649 -1694.458160 -1703.941076 -1566.131942
71963    gdb_71964              OC12CC3OC(CC13)C2       2.82093    1.876620    1.643520   1.0254   73.33 -0.2430  0.0761  0.3191   901.8004  0.162010 -423.030247 -423.023516 -423.022572 -423.060802  28.946 -1864.301001 -1876.964133 -1887.633041 -1733.963617
71964    gdb_71965             CC12CC3CC1(C#C)C23       2.75145    1.655610    1.202980   0.9104   87.58 -0.2277  0.0425  0.2702  1071.2989  0.158605 -348.681644 -348.673500 -348.672555 -348.713767  32.734 -1918.901187 -1930.678903 -1941.347184 -1790.059784
71965    gdb_71966             CC12CC3CC1(C#C)N23       2.82905    1.688350    1.218180   1.7700   83.57 -0.2363  0.0240  0.2603  1044.5363  0.147044 -364.731683 -364.723657 -364.722713 -364.763759  31.805 -1801.696938 -1812.659520 -1822.735432 -1679.203416
71966    gdb_71967             CC12CC3CC1(C#N)C23       2.74625    1.675000    1.211980   4.4478   81.51 -0.2636  0.0224  0.2860  1043.7222  0.148586 -364.789584 -364.781845 -364.780901 -364.821514  30.463 -1838.030337 -1849.173014 -1859.248926 -1715.445199
71967    gdb_71968             CC12CC3CC1(C#N)N23       2.82461    1.707760    1.226920   4.7154   77.60 -0.2644  0.0025  0.2669  1017.5857  0.136825 -380.837196 -380.829537 -380.828593 -380.869104  29.674 -1719.303124 -1729.606822 -1739.089738 -1603.081555
71968    gdb_71969             CC12CC3NC1(C#N)C23       2.76036    1.704790    1.229600   4.4791   77.88 -0.2356  0.0072  0.2428  1018.4725  0.136974 -380.817649 -380.810021 -380.809076 -380.849517  29.840 -1707.037206 -1717.360356 -1726.842645 -1590.790536
71969    gdb_71970             CC12CC3OC1(C#C)C23       2.76410    1.709240    1.231810   2.1190   80.06 -0.2237  0.0174  0.2411  1026.4953  0.134185 -384.592817 -384.584887 -384.583943 -384.624852  31.335 -1726.828212 -1736.962482 -1746.445398 -1611.046526
71970    gdb_71971             CC12CC3OC1(C#N)C23       2.76129    1.728260    1.240930   4.9126   74.13 -0.2506 -0.0053  0.2454   999.7627  0.123966 -400.696959 -400.689406 -400.688462 -400.728815  29.191 -1643.574083 -1653.055744 -1661.945664 -1534.057447
71971    gdb_71972             CC12CN3CC1(C#C)C23       2.80170    1.662480    1.204700   1.4150   83.71 -0.2223  0.0335  0.2558  1051.2221  0.146987 -364.708241 -364.700219 -364.699275 -364.740334  31.827 -1786.986872 -1797.951964 -1808.027877 -1664.504018
71972    gdb_71973             CC12CN3CC1(C#N)C23       2.79562    1.681100    1.213120   3.2904   77.76 -0.2456  0.0124  0.2580  1024.1021  0.136862 -380.814825 -380.807191 -380.806247 -380.846733  29.626 -1705.265120 -1715.584506 -1725.067422 -1589.043551
71973    gdb_71974             CC12NC3CC1(C#N)C23       2.79719    1.683020    1.225860   4.5039   77.89 -0.2370  0.0167  0.2537  1018.9111  0.137031 -380.821903 -380.814277 -380.813332 -380.853776  29.839 -1709.706629 -1720.031034 -1729.513323 -1593.463097
71974    gdb_71975             CC12OC3CC1(C#C)C23       2.84001    1.660110    1.220430   1.2144   80.19 -0.2237  0.0334  0.2571  1029.8246  0.134216 -384.598977 -384.591020 -384.590076 -384.631041  31.447 -1730.693667 -1740.810995 -1750.293911 -1614.930180
71975    gdb_71976             CC12OC3CC1(C#N)C23       2.83259    1.678580    1.228780   3.5360   74.34 -0.2514  0.0126  0.2640  1002.8813  0.124113 -400.705872 -400.698312 -400.697367 -400.737754  29.198 -1649.167071 -1658.644339 -1667.533631 -1539.666750
71976    gdb_71977             NC12CC3NC1(C#N)C23       2.83512    1.708960    1.243880   5.0871   74.42 -0.2289  0.0120  0.2409   990.9542  0.126126 -396.861675 -396.854239 -396.853295 -396.893291  29.466 -1586.059745 -1595.614197 -1604.504117 -1476.032317
71977    gdb_71978             NC12CC3OC1(C#N)C23       2.83600    1.732130    1.255330   5.6483   70.68 -0.2400 -0.0008  0.2392   972.2646  0.113116 -416.740883 -416.733535 -416.732591 -416.772464  28.826 -1522.532617 -1531.253737 -1539.550661 -1419.220790
71978    gdb_71979             NC12CN3CC1(C#N)C23       2.87332    1.684340    1.227240   4.2209   74.31 -0.2374  0.0165  0.2540   996.5688  0.125953 -396.858524 -396.851078 -396.850134 -396.890180  29.287 -1584.082465 -1593.630642 -1602.520562 -1474.080137
71979    gdb_71980             OC12CC3CC1(C#C)C23       2.90018    1.678930    1.239540   1.0447   80.27 -0.2336  0.0307  0.2642  1012.1501  0.134894 -384.604952 -384.597075 -384.596131 -384.636890  31.527 -1734.443034 -1744.610562 -1754.093478 -1618.600480
71980    gdb_71981             OC12CC3CC1(C#N)C23       2.84838    1.687460    1.234490   4.2838   74.33 -0.2601  0.0188  0.2789   994.6932  0.124904 -400.711432 -400.703977 -400.703033 -400.743136  29.287 -1652.656021 -1662.199177 -1671.089097 -1543.044003
71981    gdb_71982             OC12CC3NC1(C#N)C23       2.85737    1.716470    1.250560   4.0154   70.74 -0.2369  0.0039  0.2408   970.4877  0.113347 -416.739267 -416.731968 -416.731024 -416.770845  28.612 -1521.518562 -1530.270430 -1538.567354 -1418.204853
71982    gdb_71983             OC12CC3OC1(C#C)C23       2.87480    1.726020    1.258440   0.7691   72.67 -0.2243  0.0103  0.2346   974.2249  0.110282 -420.514611 -420.506793 -420.505849 -420.546907  30.263 -1541.420010 -1549.846829 -1558.143753 -1438.917043
71983    gdb_71984             OC12CC3OC1(C#N)C23       2.85276    1.738180    1.259750   4.2824   67.02 -0.2455 -0.0093  0.2362   952.8306  0.100339 -436.617769 -436.610547 -436.609603 -436.649328  27.964 -1457.548412 -1465.460046 -1473.163974 -1360.960344
71984    gdb_71985             OC12CN3CC1(C#C)C23       2.90744    1.670350    1.224760   1.3098   76.49 -0.2232  0.0320  0.2551  1004.2010  0.123378 -400.627613 -400.619947 -400.619003 -400.659349  30.579 -1600.058844 -1609.469596 -1618.359516 -1490.466907
71985    gdb_71986             OC12CN3CC1(C#N)C23       2.90442    1.690440    1.234900   3.0648   70.76 -0.2462  0.0088  0.2550   975.6485  0.113173 -416.735876 -416.728550 -416.727606 -416.767519  28.423 -1519.390679 -1528.125605 -1536.422529 -1416.117758
71986    gdb_71987            CC12C3CC1(O)C2(O)C3       1.92412    1.780690    1.728650   1.4851   75.57 -0.2121  0.0564  0.2685   993.4587  0.158258 -422.972425 -422.963844 -422.962900 -423.004897  33.701 -1828.017176 -1839.519416 -1850.188324 -1698.882726
71987    gdb_71988              CC12CC3CC1(C)C23C       1.83394    1.763060    1.639730   0.4740   90.37 -0.2229  0.0826  0.3055  1093.0641  0.204936 -351.126858 -351.117468 -351.116524 -351.160141  36.495 -2197.591739 -2212.141790 -2225.182682 -2042.736323
71988    gdb_71989              CC12CC3CC1(C)C23O       1.87566    1.798230    1.643460   1.1872   82.92 -0.2209  0.0680  0.2889  1046.3293  0.181518 -387.046329 -387.037279 -387.036335 -387.079332  35.210 -2010.725834 -2023.711505 -2035.566405 -1868.809653
71989    gdb_71990              CC12CC3CC1(O)C23C       1.88455    1.777680    1.677880   0.9275   83.04 -0.2244  0.0722  0.2966  1042.2507  0.181560 -387.050740 -387.041741 -387.040797 -387.083580  35.187 -2013.493776 -2026.511450 -2038.366350 -1871.475311
71990    gdb_71991              CC12CC3CC1(O)C23O       1.91615    1.801180    1.687150   2.2660   75.60 -0.2147  0.0520  0.2668   997.7888  0.158003 -422.967545 -422.958845 -422.957901 -423.000124  33.988 -1824.954932 -1836.382498 -1847.051406 -1695.887626
71991    gdb_71992              CC12CC3OC1(C)C23C       1.82461    1.789890    1.683490   1.8970   82.84 -0.2160  0.0786  0.2946  1055.8010  0.180700 -387.045080 -387.035893 -387.034949 -387.078258  35.194 -2009.942075 -2022.841777 -2034.696677 -1868.135709
71992    gdb_71993              CC12CC3OC1(C)C23O       1.86532    1.828080    1.682710   1.0366   75.52 -0.2175  0.0639  0.2813  1008.9924  0.157382 -422.964947 -422.956164 -422.955219 -422.997727  33.820 -1823.324663 -1834.700147 -1845.368427 -1694.383487
71993    gdb_71994              CC12CN3CC1(C)C23C       1.87687    1.781680    1.649020   1.8849   86.54 -0.2118  0.0772  0.2889  1068.8742  0.193152 -367.157145 -367.147815 -367.146871 -367.190457  35.760 -2067.992933 -2081.691454 -2094.139350 -1919.533088
71994    gdb_71995              CC12CN3CC1(O)C23C       1.92706    1.792940    1.689560   2.1025   79.43 -0.2117  0.0656  0.2773  1018.5038  0.169813 -403.080320 -403.071409 -403.070465 -403.113144  34.422 -1883.451321 -1895.635036 -1906.896940 -1747.800190
71995    gdb_71996            CC12N3CC1(O)C2(O)C3       1.97173    1.796910    1.732130   2.1033   72.32 -0.2142  0.0495  0.2636   970.4745  0.146429 -439.001568 -438.993067 -438.992123 -439.034008  32.980 -1697.700499 -1708.363760 -1718.439672 -1574.923343
71996    gdb_71997              CC12NC3CC1(O)C23O       1.89796    1.832690    1.713050   0.6623   71.97 -0.2072  0.0558  0.2631   976.2090  0.146665 -439.002944 -438.994376 -438.993432 -439.035425  33.313 -1698.563952 -1709.185169 -1719.261081 -1575.812523
71997    gdb_71998              CC12OC3CC1(O)C23C       1.84800    1.832140    1.714430   0.8740   75.44 -0.2107  0.0659  0.2766  1005.9402  0.157330 -422.967466 -422.958660 -422.957716 -423.000244  33.869 -1824.905359 -1836.266409 -1846.935317 -1695.962927
71998    gdb_71999              CC12OC3CC1(O)C23O       1.87946    1.863900    1.720800   0.8786   68.17 -0.2120  0.0553  0.2672   960.9661  0.133855 -458.884887 -458.876476 -458.875532 -458.917239  32.569 -1636.753060 -1646.584244 -1656.067160 -1520.658247
71999    gdb_72000              OC12CC3CC1(O)C23O       1.95808    1.809050    1.734930   1.3044   68.08 -0.2093  0.0508  0.2601   948.6945  0.134694 -458.888675 -458.880457 -458.879513 -458.920726  32.487 -1639.130064 -1649.082357 -1658.565273 -1522.846371
72000    gdb_72001             CC12CC3CC1(C=O)C23       2.62742    1.617960    1.171580   3.5351   81.70 -0.2404 -0.0160  0.2244  1085.5593  0.158981 -385.860050 -385.852006 -385.851062 -385.892417  31.345 -1894.176705 -1906.016544 -1916.685452 -1765.232390
72001    gdb_72002             CC12CC3CC1(C=O)N23       2.72160    1.640900    1.188610   3.2376   77.45 -0.2467 -0.0311  0.2156  1057.8853  0.147246 -401.909346 -401.901352 -401.900408 -401.941773  30.582 -1776.506217 -1787.488252 -1797.564164 -1653.976927
72002    gdb_72003             CC12CC3OC1(C=O)C23       2.67898    1.660700    1.206550   4.7902   74.67 -0.2394 -0.0261  0.2132  1038.9593  0.134427 -421.770138 -421.762305 -421.761361 -421.802378  30.039 -1701.422883 -1711.617394 -1721.100310 -1585.513813
72003    gdb_72004             CC12CN3CC1(C=O)C23       2.66142    1.629600    1.174590   3.2244   77.95 -0.2342 -0.0252  0.2090  1065.1952  0.147293 -401.885310 -401.877371 -401.876427 -401.917655  30.500 -1761.423411 -1772.439959 -1782.515871 -1638.842665
72004    gdb_72005             CC12OC3CC1(C=O)C23       2.74519    1.601940    1.192070   3.0325   74.57 -0.2391 -0.0233  0.2158  1043.5364  0.134442 -421.776579 -421.768686 -421.767741 -421.808946  30.129 -1705.464668 -1715.621529 -1725.103817 -1589.635292
72005    gdb_72006             OC12CC3CC1(C=O)C23       2.70748    1.627960    1.187250   3.1206   74.45 -0.2394 -0.0177  0.2217  1036.6767  0.135506 -421.783144 -421.775485 -421.774541 -421.815114  30.054 -1709.584265 -1719.887962 -1729.370878 -1593.505767
72006    gdb_72007             OC12CC3NC1(C=O)C23       2.75994    1.650210    1.205850   3.2274   71.13 -0.2246 -0.0241  0.2005  1010.0079  0.123934 -437.813603 -437.806075 -437.805130 -437.845492  29.398 -1580.093390 -1589.590111 -1598.479404 -1470.341438
72007    gdb_72008             OC12CC3OC1(C=O)C23       2.76052    1.666860    1.219690   4.0473   67.58 -0.2331 -0.0279  0.2052   991.6067  0.110945 -457.692313 -457.684859 -457.683915 -457.724183  28.739 -1516.253762 -1524.908366 -1533.205290 -1413.227452
72008    gdb_72009             OC12CN3CC1(C=O)C23       2.76087    1.646080    1.196750   3.8540   70.41 -0.2359 -0.0249  0.2109  1012.8647  0.123701 -437.806798 -437.799208 -437.798264 -437.838789  29.265 -1575.823191 -1585.281007 -1594.170927 -1466.135245
72009    gdb_72010             CC12CC3CC1C(=O)C23       2.47439    1.946030    1.446100   3.1663   78.86 -0.2313 -0.0027  0.2286   969.6103  0.160943 -385.883282 -385.876028 -385.875084 -385.914622  29.715 -1908.754994 -1921.090566 -1931.759474 -1779.166228
72010    gdb_72011             CC12CC3OC1C(=O)C23       2.53627    1.985730    1.464830   3.4007   71.66 -0.2258 -0.0169  0.2089   929.3084  0.136390 -421.796564 -421.789453 -421.788509 -421.827866  28.549 -1718.005435 -1728.653008 -1738.135924 -1601.507762
72011    gdb_72012             CC12CN3CC1C(=O)C23       2.50323    1.995480    1.466100   3.1156   75.09 -0.2363 -0.0176  0.2187   943.1668  0.149142 -401.906054 -401.898900 -401.897956 -401.937343  28.968 -1774.440457 -1785.949600 -1796.025512 -1651.197062
72012    gdb_72013             CC12OC3CC1C(=O)C23       2.62609    1.905140    1.455010   1.5855   71.20 -0.2341 -0.0160  0.2181   933.1037  0.136506 -421.805117 -421.798044 -421.797100 -421.836368  28.510 -1723.372520 -1734.043938 -1743.526854 -1606.842844
72013    gdb_72014             OC12CC3CC1C(=O)C23       2.55486    1.945270    1.464410   3.7719   71.57 -0.2344 -0.0060  0.2284   924.5624  0.137163 -421.806547 -421.799510 -421.798566 -421.837712  28.647 -1724.269858 -1734.963866 -1744.446782 -1607.686216
72014    gdb_72015             OC12CC3OC1C(=O)C23       2.62251    1.981970    1.481690   3.5451   64.46 -0.2279 -0.0209  0.2070   885.2960  0.112695 -457.718339 -457.711513 -457.710569 -457.749352  27.404 -1532.585311 -1541.633991 -1549.930915 -1429.021226
72015    gdb_72016             OC12CN3CC1C(=O)C23       2.58680    1.989760    1.484660   3.7415   68.00 -0.2408 -0.0220  0.2188   898.7724  0.125343 -437.828883 -437.821939 -437.820995 -437.860010  27.895 -1589.681727 -1599.544914 -1608.434834 -1479.451614
72016    gdb_72017              CC12CC3CC1C1C2N31       2.80835    2.006010    1.823020   1.7189   80.20 -0.2325  0.0959  0.3283   888.0113  0.174388 -365.989056 -365.982558 -365.981614 -366.019351  28.374 -1962.858192 -1976.556714 -1987.818618 -1825.876115
72017    gdb_72018              CC12CC3CC1C1C3C21       2.72682    1.996920    1.791910   0.0981   83.88 -0.2497  0.1003  0.3500   911.8175  0.186080 -349.947548 -349.940957 -349.940013 -349.977865  29.260 -2085.415720 -2099.945063 -2111.799963 -1942.070074
72018    gdb_72019              CC12CC3CC1C1C3N21       2.78816    2.035320    1.838930   1.6669   79.89 -0.2231  0.0971  0.3202   883.8767  0.174552 -365.993944 -365.987470 -365.986526 -366.024205  28.342 -1965.925456 -1979.639038 -1990.900942 -1828.922044
72019    gdb_72020              CC12CC3CC1N1C3C21       2.79949    2.014740    1.800770   1.8026   79.78 -0.2225  0.0915  0.3140   890.8847  0.174550 -365.991405 -365.984909 -365.983964 -366.021709  28.331 -1964.332211 -1978.031987 -1989.293264 -1827.355781
72020    gdb_72021              CC12CC3OC1C1C3C21       2.80836    2.051640    1.821140   1.5801   76.24 -0.2422  0.0996  0.3418   869.0120  0.162123 -385.872721 -385.866354 -385.865410 -385.902941  27.770 -1902.127871 -1915.020044 -1925.688952 -1771.836295
72021    gdb_72022              CC12CC3OC1C1C3N21       2.86883    2.091260    1.867680   0.3668   72.38 -0.2366  0.0875  0.3241   841.6448  0.150440 -401.916872 -401.910608 -401.909664 -401.947045  26.912 -1781.228850 -1793.296475 -1803.372387 -1657.285154
72022    gdb_72023              CC12OC3CC1C1C3C21       2.79732    2.089330    1.851270   1.3840   76.42 -0.2445  0.0987  0.3432   863.5709  0.161967 -385.876845 -385.870464 -385.869520 -385.907069  27.869 -1904.715718 -1917.599106 -1928.268014 -1774.426652
72023    gdb_72024              CC12OC3CC1N1C3C21       2.87392    2.105730    1.859500   0.4936   72.46 -0.2354  0.0894  0.3248   843.1267  0.150327 -401.918679 -401.912392 -401.911447 -401.948887  26.971 -1782.362758 -1794.415951 -1804.491236 -1658.441026
72024    gdb_72025              CC12OC3OC1C1C3C21       2.89256    2.140140    1.879930   2.1220   68.62 -0.2610  0.0923  0.3533   822.3641  0.138099 -421.804339 -421.798211 -421.797267 -421.834453  26.238 -1722.884318 -1734.148732 -1743.631648 -1605.641164
72025    gdb_72026              OC12CC3CC1C1C2N31       2.83913    2.047720    1.849380   2.3485   72.76 -0.2313  0.0694  0.3007   839.9058  0.150753 -401.911247 -401.905037 -401.904093 -401.941280  27.242 -1777.699112 -1789.800623 -1799.876535 -1653.667565
72026    gdb_72027              OC12CC3CC1C1C3C21       2.75722    2.036940    1.817060   1.2558   76.36 -0.2354  0.0766  0.3120   863.7194  0.162418 -385.870650 -385.864327 -385.863382 -385.900733  28.157 -1900.828300 -1913.748083 -1924.416363 -1770.450755
72027    gdb_72028              OC12CC3CC1N1C3C21       2.83243    2.054950    1.825900   2.6702   72.35 -0.2206  0.0682  0.2888   842.8597  0.150813 -401.913644 -401.907402 -401.906458 -401.943728  27.257 -1779.203251 -1791.284681 -1801.360593 -1655.203707
72028    gdb_72029              OC12CC3OC1C1C3C21       2.83973    2.093740    1.846100   0.6768   68.73 -0.2306  0.0700  0.3006   821.2533  0.138461 -421.794730 -421.788655 -421.787711 -421.824684  26.636 -1716.854584 -1728.152256 -1737.635172 -1599.511028
72029    gdb_72030              CC12CC3CC1(C)C2O3       2.35740    1.928380    1.468800   1.5407   80.93 -0.2216  0.0882  0.3098  1010.5500  0.183958 -387.103438 -387.095498 -387.094553 -387.135231  32.296 -2046.562245 -2060.244451 -2072.098724 -1903.886779
72030    gdb_72031              CC12CC3CC1(O)C2O3       2.44680    1.932900    1.499090   0.6270   73.46 -0.2159  0.0723  0.2882   958.9997  0.160405 -423.023726 -423.016124 -423.015180 -423.055158  31.117 -1860.209015 -1872.325586 -1882.994494 -1730.421956
72031    gdb_72032              CC12CC3CC1C2(C)C3       2.31588    1.877270    1.459230   0.0646   88.54 -0.2433  0.0894  0.3327  1051.4057  0.208150 -351.186279 -351.178173 -351.177228 -351.218097  33.627 -2234.878951 -2250.234724 -2263.274988 -2079.104234
72032    gdb_72033              CC12CC3CC1C2(C)O3       2.33607    1.961050    1.504220   1.3433   81.19 -0.2222  0.0904  0.3126  1002.9943  0.183999 -387.107831 -387.099945 -387.099000 -387.139522  32.284 -2049.318892 -2063.034984 -2074.889256 -1906.579420
72033    gdb_72034              CC12CC3CC1C2(O)C3       2.40274    1.882810    1.489580   1.2759   81.09 -0.2348  0.0792  0.3140   999.6577  0.184543 -387.108113 -387.100316 -387.099372 -387.139607  32.495 -2049.495850 -2063.267790 -2075.122690 -1906.632758
72034    gdb_72035              CC12CC3CN1C2(C)C3       2.32879    1.960090    1.491500   1.4859   84.91 -0.2283  0.0874  0.3157  1020.1511  0.196174 -367.230955 -367.222896 -367.221952 -367.262828  32.971 -2114.309372 -2128.805457 -2141.253353 -1964.946542
72035    gdb_72036              CC12CC3OC1C2(C)O3       2.38206    2.016520    1.514350   1.9351   73.41 -0.2308  0.0853  0.3161   962.5224  0.159985 -423.028600 -423.020939 -423.019995 -423.060217  30.738 -1863.267494 -1875.347042 -1886.015950 -1733.596524
72036    gdb_72037              CC12OC3CC1(O)C2O3       2.45949    2.026930    1.544020   1.8023   66.06 -0.2261  0.0646  0.2907   911.9654  0.136341 -458.946972 -458.939645 -458.938701 -458.978267  29.551 -1675.711956 -1686.223360 -1695.706276 -1558.953867
72037    gdb_72038              CC12OC3CC1C2(C)O3       2.33678    2.069240    1.547230   1.7490   73.73 -0.2305  0.0891  0.3197   956.3594  0.159879 -423.033338 -423.025676 -423.024731 -423.064945  30.801 -1866.240631 -1878.319552 -1888.987833 -1736.563387
72038    gdb_72039              CC12OC3CC1C2(O)C3       2.41242    1.972080    1.534180   2.2990   73.79 -0.2228  0.0744  0.2972   952.0312  0.160394 -423.028155 -423.020581 -423.019636 -423.059560  31.103 -1862.988252 -1875.122394 -1885.790674 -1733.184251
72039    gdb_72040              OC12CC3CC1(O)C2O3       2.47340    1.966060    1.521950   1.0308   66.06 -0.2120  0.0650  0.2770   911.8642  0.136628 -458.939609 -458.932299 -458.931355 -458.970730  30.025 -1671.091608 -1681.613678 -1691.096594 -1554.224331
72040    gdb_72041              OC12CC3CC1C2(O)C3       2.42866    1.915590    1.512280   2.4200   73.68 -0.2275  0.0744  0.3019   952.3207  0.160862 -423.025271 -423.017760 -423.016815 -423.056477  31.374 -1861.178516 -1873.352191 -1884.020471 -1731.249640
72041    gdb_72042              OC12CN3CC1C2(O)C3       2.49171    1.943800    1.525030   2.1619   69.57 -0.2268  0.0666  0.2934   925.7866  0.149558 -439.052550 -439.045185 -439.044240 -439.083692  30.407 -1729.692163 -1741.068274 -1751.143558 -1606.100500
72042    gdb_72043               CC12CC3CC1C23C#C       2.40304    1.652050    1.276680   0.8354   88.73 -0.2188  0.0384  0.2572  1076.3539  0.158885 -348.684028 -348.675859 -348.674915 -348.716305  32.597 -1920.397168 -1932.159197 -1942.828105 -1791.652402
72043    gdb_72044               CC12CC3CC1C23C#N       2.40150    1.667350    1.284950   4.4729   82.43 -0.2542  0.0176  0.2718  1049.5688  0.148909 -364.791597 -364.783848 -364.782904 -364.823672  30.282 -1839.293512 -1850.429915 -1860.505827 -1716.799363
72044    gdb_72045               CC12CC3CN1C23C#C       2.48709    1.666630    1.298840   1.7119   84.82 -0.2291  0.0246  0.2538  1048.8872  0.146996 -364.722180 -364.714125 -364.713180 -364.754404  31.773 -1795.733720 -1806.678105 -1816.753389 -1673.333070
72045    gdb_72046               CC12CC3CN1C23C#N       2.48486    1.681920    1.306600   4.6688   78.65 -0.2590  0.0029  0.2619  1022.7892  0.136823 -380.827260 -380.819584 -380.818640 -380.859302  29.611 -1713.068195 -1723.361225 -1732.844141 -1596.930711
72046    gdb_72047               CC12CC3NC1C23C#N       2.44765    1.654790    1.279030   3.2200   78.78 -0.2339  0.0096  0.2434  1032.8038  0.137413 -380.822073 -380.814411 -380.813467 -380.854142  29.671 -1709.813305 -1720.115121 -1729.598037 -1593.692765
72047    gdb_72048               CC12CC3OC1C23C#C       2.46761    1.646550    1.270400   1.6220   80.72 -0.2259  0.0268  0.2527  1043.8433  0.134511 -384.595418 -384.587444 -384.586499 -384.627642  31.246 -1728.460363 -1738.567023 -1748.049311 -1612.797276
72048    gdb_72049               CC12CC3OC1C23C#N       2.46697    1.660590    1.277960   3.7967   74.70 -0.2549  0.0045  0.2595  1017.4668  0.124380 -400.701372 -400.693794 -400.692849 -400.733406  29.028 -1646.343280 -1655.809253 -1664.698546 -1536.938341
72049    gdb_72050               CC12CN3CC1C23C#C       2.42630    1.700250    1.298470   2.1122   84.88 -0.2278  0.0203  0.2481  1046.9702  0.147192 -364.709672 -364.701645 -364.700701 -364.741860  31.698 -1787.884838 -1798.846792 -1808.922704 -1665.461597
72050    gdb_72051               CC12CN3CC1C23C#N       2.42454    1.716210    1.307040   4.9909   78.60 -0.2493 -0.0014  0.2480  1020.7633  0.137051 -380.814778 -380.807141 -380.806196 -380.846784  29.500 -1705.235627 -1715.553130 -1725.035419 -1589.075554
72051    gdb_72052               CC12NC3CC1C23C#N       2.47455    1.650220    1.276800   3.2497   78.94 -0.2334  0.0103  0.2437  1033.4409  0.137420 -380.824270 -380.816624 -380.815680 -380.856313  29.660 -1711.191943 -1721.503798 -1730.986714 -1595.055087
72052    gdb_72053               CC12OC3CC1C23C#C       2.52973    1.639430    1.273790   1.2162   81.01 -0.2253  0.0279  0.2532  1042.4144  0.134494 -384.599803 -384.591837 -384.590893 -384.632006  31.273 -1731.211990 -1741.323670 -1750.806586 -1615.535726
72053    gdb_72054               CC12OC3CC1C23C#N       2.52930    1.653920    1.282020   3.5880   74.97 -0.2545  0.0056  0.2601  1015.4581  0.124362 -400.705860 -400.698290 -400.697345 -400.737879  29.043 -1649.159540 -1658.630534 -1667.519826 -1539.745189
72054    gdb_72055               NC12CC3NC1C23C#N       2.49789    1.656720    1.294440   4.0943   75.41 -0.2275  0.0138  0.2413  1005.1937  0.126649 -396.866540 -396.859102 -396.858158 -396.898318  29.248 -1589.112577 -1598.665774 -1607.555694 -1479.186805
72055    gdb_72056               NC12CC3OC1C23C#N       2.51976    1.662620    1.293860   4.7496   71.33 -0.2429  0.0086  0.2515   989.5092  0.113583 -416.745743 -416.738388 -416.737444 -416.777480  28.631 -1525.582311 -1534.299038 -1542.595962 -1422.368375
72056    gdb_72057               NC12CN3CC1C23C#N       2.47527    1.716130    1.322220   5.7431   75.25 -0.2399  0.0022  0.2421   993.3197  0.126236 -396.859152 -396.851734 -396.850790 -396.890868  29.104 -1584.476540 -1594.042287 -1602.932207 -1474.511863
72057    gdb_72058               OC12CC3CC1C23C#C       2.46696    1.655200    1.291470   1.9916   81.46 -0.2203  0.0385  0.2588  1031.1227  0.135189 -384.604222 -384.596340 -384.595396 -384.636222  31.454 -1733.984952 -1744.149343 -1753.632259 -1618.181304
72058    gdb_72059               OC12CC3CC1C23C#N       2.46847    1.670920    1.301280   5.5685   75.23 -0.2548  0.0173  0.2721  1003.8108  0.125087 -400.711314 -400.703783 -400.702839 -400.743235  29.200 -1652.581975 -1662.077441 -1670.967361 -1543.106127
72059    gdb_72060               OC12CC3NC1C23C#N       2.51792    1.659580    1.296080   4.3355   71.58 -0.2357  0.0088  0.2445   986.7762  0.113678 -416.741443 -416.734063 -416.733119 -416.773244  28.521 -1522.884022 -1531.585062 -1539.881986 -1419.710247
72060    gdb_72061               OC12CC3OC1C23C#C       2.53584    1.651260    1.286120   1.1763   73.41 -0.2245  0.0265  0.2510   998.0432  0.110861 -420.514666 -420.507012 -420.506068 -420.546559  30.059 -1541.454523 -1549.984253 -1558.281177 -1438.698669
72061    gdb_72062               OC12CC3OC1C23C#N       2.53791    1.665670    1.295080   4.5524   67.49 -0.2520  0.0037  0.2557   971.2615  0.100628 -436.620079 -436.612769 -436.611825 -436.651872  27.885 -1458.997958 -1466.854371 -1474.558299 -1362.556727
72062    gdb_72063               OC12CN3CC1C23C#C       2.49676    1.699410    1.314250   2.7431   77.77 -0.2259  0.0193  0.2452  1001.6044  0.123499 -400.629384 -400.621666 -400.620722 -400.661258  30.535 -1601.170162 -1610.548284 -1619.438204 -1491.664822
72063    gdb_72064               OC12CN3CC1C23C#N       2.49736    1.715600    1.324180   6.0247   71.56 -0.2497 -0.0028  0.2469   975.0225  0.113271 -416.733939 -416.726569 -416.725624 -416.765705  28.371 -1518.175194 -1526.882509 -1535.178806 -1414.979457
72064    gdb_72065               CC12CC3CC1C23C=O       2.50885    1.666600    1.315450   2.9514   82.01 -0.2397 -0.0206  0.2191  1042.8327  0.159114 -385.862925 -385.854804 -385.853860 -385.895412  31.235 -1895.980793 -1907.772315 -1918.441223 -1767.111780
72065    gdb_72066               CC12CC3CN1C23C=O       2.55167    1.697950    1.337090   3.9247   78.23 -0.2425 -0.0347  0.2078  1017.4407  0.147139 -401.897819 -401.889803 -401.888858 -401.930274  30.476 -1769.272921 -1780.241150 -1790.316435 -1646.761201
72066    gdb_72067               CC12CC3OC1C23C=O       2.56618    1.665800    1.306740   2.3335   74.28 -0.2386 -0.0298  0.2088  1010.6158  0.134633 -421.773592 -421.765616 -421.764671 -421.806116  29.978 -1703.590299 -1713.695076 -1723.177365 -1587.859441
72067    gdb_72068               CC12CN3CC1C23C=O       2.49633    1.715050    1.329600   2.7786   78.00 -0.2383 -0.0300  0.2083  1018.3911  0.147347 -401.889451 -401.881431 -401.880486 -401.921941  30.423 -1764.021925 -1774.987645 -1785.062930 -1641.532169
72068    gdb_72069               CC12OC3CC1C23C=O       2.57937    1.677590    1.315330   1.9754   74.52 -0.2364 -0.0289  0.2075  1007.8453  0.134604 -421.777943 -421.769977 -421.769033 -421.810474  29.987 -1706.320590 -1716.431643 -1725.914559 -1590.594125
72069    gdb_72070               OC12CC3CC1C23C=O       2.83840    1.685920    1.408070   3.1769   74.65 -0.2338 -0.0271  0.2068   960.2144  0.135943 -421.786877 -421.779487 -421.778543 -421.818445  29.377 -1711.926756 -1722.399253 -1731.882169 -1595.596000
72070    gdb_72071               OC12CC3OC1C23C=O       2.89027    1.685490    1.391800   2.1713   66.80 -0.2386 -0.0402  0.1984   930.2365  0.111286 -457.695173 -457.687841 -457.686897 -457.726911  28.277 -1518.048437 -1526.779598 -1535.076522 -1414.939296
72071    gdb_72072               OC12CN3CC1C23C=O       2.81250    1.726200    1.416780   1.9995   70.60 -0.2324 -0.0394  0.1930   939.1224  0.123920 -437.810858 -437.803427 -437.802482 -437.842649  28.802 -1578.370878 -1587.928467 -1596.817760 -1468.557430
72072    gdb_72073               CC12CC3CC1C2C3=O       2.86127    1.612750    1.449060   3.3805   78.60 -0.2293 -0.0029  0.2263   995.7815  0.161615 -385.929294 -385.922059 -385.921115 -385.960600  29.616 -1937.627938 -1949.975432 -1960.644340 -1808.017836
72073    gdb_72074               CC12CC3CN1C2C3=O       2.97946    1.622720    1.477530   2.7093   75.05 -0.2377 -0.0187  0.2191   968.2293  0.149795 -401.967109 -401.959996 -401.959052 -401.998338  28.796 -1812.753019 -1824.287890 -1834.363802 -1689.471974
72074    gdb_72075               CC12CC3NC1C2C3=O       2.92154    1.627240    1.459920   2.5620   74.89 -0.2130 -0.0110  0.2020   972.4954  0.150189 -401.963858 -401.956725 -401.955781 -401.995123  28.986 -1810.712988 -1822.235308 -1832.311220 -1687.454532
72075    gdb_72076               CC12CC3OC1C2C3=O       2.94925    1.641450    1.468870   3.3596   71.16 -0.2237 -0.0166  0.2071   954.7515  0.137205 -421.840134 -421.833091 -421.832147 -421.871352  28.323 -1745.346002 -1756.036246 -1765.519162 -1628.795618
72076    gdb_72077               CC12OC3CC1C2C3=O       2.98823    1.653730    1.494860   3.2510   71.28 -0.2236 -0.0163  0.2073   947.2515  0.137136 -421.844205 -421.837162 -421.836218 -421.875413  28.379 -1747.900592 -1758.590835 -1768.073751 -1631.343932
72077    gdb_72078               CC12OC3OC1C2C3=O       3.08568    1.685970    1.519010   3.2390   63.65 -0.2302 -0.0285  0.2017   906.1735  0.112904 -457.758895 -457.752103 -457.751159 -457.789948  26.915 -1558.034566 -1567.104581 -1575.401505 -1454.495581
72078    gdb_72079               OC12CC3CC1C2C3=O       2.91160    1.628640    1.466070   2.3478   71.28 -0.2321 -0.0059  0.2263   944.3260  0.138050 -421.850092 -421.843238 -421.842294 -421.881004  28.393 -1751.594737 -1762.403580 -1771.886496 -1634.852335
72079    gdb_72080               OC12CC3NC1C2C3=O       2.97049    1.645120    1.478320   1.5523   67.64 -0.2166 -0.0136  0.2030   920.9572  0.126648 -437.884027 -437.877286 -437.876342 -437.914882  27.744 -1624.285084 -1634.275654 -1643.165574 -1513.884288
72080    gdb_72081               OC12CC3OC1C2C3=O       2.98430    1.666950    1.487930   3.5449   63.58 -0.2252 -0.0204  0.2049   903.2895  0.113372 -457.758132 -457.751358 -457.750414 -457.789091  27.257 -1557.555777 -1566.637087 -1574.934011 -1453.957806
72081    gdb_72082               CC12CC3CC1C2C=C3       2.82611    1.738290    1.591910   0.4889   86.02 -0.2175  0.0270  0.2445   978.1151  0.186131 -349.982960 -349.975858 -349.974914 -350.013760  30.582 -2107.637069 -2121.845755 -2133.700655 -1964.594510
72082    gdb_72083               CC12CC3OC1C2C=C3       2.95471    1.778510    1.614270   1.4341   78.60 -0.2215  0.0154  0.2368   934.3249  0.161893 -385.899402 -385.892508 -385.891563 -385.930100  29.228 -1918.870439 -1931.431914 -1942.100194 -1788.878812
72083    gdb_72084               CC12OC3CC1C2C=C3       2.87205    1.823240    1.676920   1.2195   78.84 -0.2207  0.0163  0.2371   923.3635  0.161852 -385.903264 -385.896381 -385.895437 -385.933941  29.255 -1921.293879 -1933.862256 -1944.531164 -1791.289074
72084    gdb_72085               CC12OC3OC1C2C=C3       3.00749    1.867360    1.700320   1.4946   71.42 -0.2285  0.0066  0.2351   880.2893  0.137530 -421.823107 -421.816437 -421.815493 -421.853690  27.843 -1734.661407 -1745.585711 -1755.068627 -1617.712554
72085    gdb_72086               OC12CC3CC1C2C=C3       2.86214    1.765830    1.612090   0.9600   78.35 -0.2143  0.0222  0.2366   927.1893  0.162511 -385.904533 -385.897750 -385.896806 -385.935017  29.449 -1922.090187 -1934.721316 -1945.390224 -1791.964274
72086    gdb_72087               OC12CC3OC1C2C=C3       2.98016    1.811250    1.638900   0.9548   70.80 -0.2175  0.0086  0.2260   883.1937  0.138194 -421.818446 -421.811878 -421.810934 -421.848815  28.096 -1731.736587 -1742.724897 -1752.207813 -1614.653448
72087    gdb_72088                CC12CC3CC1C2CC3       2.65643    1.652010    1.505970   0.0529   87.79 -0.2453  0.0792  0.3246  1046.2411  0.209922 -351.187155 -351.179486 -351.178542 -351.218760  32.051 -2235.428649 -2251.058643 -2264.099535 -2079.520273
72088    gdb_72089                CC12CC3CC1C2CO3       2.78817    1.673070    1.547450   1.5222   81.06 -0.2284  0.0835  0.3120   994.5751  0.185605 -387.106670 -387.099236 -387.098292 -387.138075  30.677 -2048.590354 -2062.590080 -2074.444980 -1905.671414
72089    gdb_72090                CC12CC3CC1C2OC3       2.73925    1.699550    1.554030   1.4644   80.93 -0.2152  0.0821  0.2973   993.7923  0.185673 -387.102510 -387.095067 -387.094123 -387.133981  30.597 -2045.979917 -2059.973995 -2071.828895 -1903.102393
72090    gdb_72091                CC12CC3CCC1C2O3       2.78374    1.686960    1.526660   1.4100   80.39 -0.2167  0.0824  0.2991  1001.0401  0.185753 -387.105948 -387.098484 -387.097540 -387.137436  30.689 -2048.137293 -2062.118193 -2073.973093 -1905.270436
72091    gdb_72092                CC12CC3CN1C2CO3       2.89511    1.700180    1.576220   0.9127   77.50 -0.2198  0.0851  0.3049   965.2530  0.173773 -403.146400 -403.139097 -403.138153 -403.177682  29.890 -1924.917115 -1938.109865 -1949.371769 -1788.298366
72092    gdb_72093                CC12CC3COC1C2O3       2.87152    1.735550    1.570370   1.3991   73.57 -0.2173  0.0848  0.3021   950.3798  0.161424 -423.017930 -423.010714 -423.009770 -423.049202  29.248 -1856.571973 -1868.930762 -1879.599671 -1726.684512
72093    gdb_72094                CC12CC3OC1C2CO3       2.92631    1.710550    1.570600   2.2873   73.33 -0.2300  0.0868  0.3169   949.7975  0.161701 -423.030602 -423.023432 -423.022488 -423.061868  29.096 -1864.523767 -1876.911422 -1887.580330 -1734.632541
72094    gdb_72095                CC12OC3CC1C2CC3       2.70648    1.724440    1.589040   1.2127   80.58 -0.2171  0.0816  0.2987   989.3914  0.185698 -387.109774 -387.102321 -387.101377 -387.141238  30.734 -2050.538142 -2064.525945 -2076.380845 -1907.656225
72095    gdb_72096                CC12OC3CC1C2CO3       2.85426    1.750480    1.631420   2.1596   73.54 -0.2291  0.0831  0.3121   938.4302  0.161675 -423.034620 -423.027463 -423.026519 -423.065854  29.126 -1867.045098 -1879.440911 -1890.109819 -1737.133792
72096    gdb_72097                CC12OC3CC1C2OC3       2.78819    1.772640    1.641000   1.2138   73.76 -0.2163  0.0825  0.2989   937.9489  0.161425 -423.022147 -423.014963 -423.014019 -423.053359  29.264 -1859.218178 -1871.597048 -1882.265956 -1729.293067
72097    gdb_72098                CC12OC3CCC1C2O3       2.83476    1.764820    1.608060   1.4642   73.21 -0.2195  0.0862  0.3057   945.7608  0.161513 -423.030873 -423.023625 -423.022681 -423.062280  29.264 -1864.693822 -1877.032531 -1887.701439 -1734.891075
72098    gdb_72099                CC12OC3CNC1C2O3       2.88263    1.795410    1.643240   1.2510   69.85 -0.1998  0.0758  0.2757   916.1392  0.149986 -439.063416 -439.056279 -439.055334 -439.094673  28.754 -1736.510676 -1748.029858 -1758.105143 -1612.991177
72099    gdb_72100                CC12OC3COC1C2O3       2.91802    1.814600    1.653150   0.8158   66.53 -0.2249  0.0738  0.2987   896.7978  0.137150 -458.939310 -458.932329 -458.931385 -458.970455  27.791 -1670.903982 -1681.632504 -1691.115420 -1554.051766
72100    gdb_72101                OC12CC3CC1C2CC3       2.68831    1.675910    1.523090   1.4004   80.17 -0.2382  0.0770  0.3152   994.6581  0.186308 -387.109616 -387.102255 -387.101311 -387.140920  30.930 -2050.438996 -2064.484530 -2076.339430 -1907.456678
72101    gdb_72102                OC12CC3CC1C2CO3       2.82385    1.696850    1.566260   0.8235   73.51 -0.2323  0.0781  0.3103   943.0834  0.161972 -423.028518 -423.021396 -423.020452 -423.059619  29.552 -1863.216038 -1875.633814 -1886.302722 -1733.221274
72102    gdb_72103                OC12CC3CC1C2OC3       2.77332    1.724230    1.571550   1.2298   73.26 -0.2147  0.0797  0.2944   942.6291  0.162090 -423.024360 -423.017249 -423.016305 -423.055491  29.445 -1860.606856 -1873.031534 -1883.700442 -1730.630916
72103    gdb_72104                OC12CC3CCC1C2O3       2.80367    1.716750    1.548260   0.8428   72.83 -0.2127  0.0767  0.2893   948.7941  0.162108 -423.026955 -423.019836 -423.018892 -423.058086  29.538 -1862.235241 -1874.654900 -1885.323808 -1732.259302
72104    gdb_72105                OC12CC3CNC1C2O3       2.86307    1.744480    1.577210   0.8232   69.61 -0.1932  0.0744  0.2675   919.9759  0.150552 -439.060790 -439.053763 -439.052819 -439.091816  29.065 -1734.862837 -1746.451046 -1756.526958 -1611.198383
72105    gdb_72106                OC12CC3COC1C2O3       2.90518    1.761960    1.588770   1.7752   65.97 -0.2190  0.0699  0.2890   899.3322  0.137841 -458.938290 -458.931444 -458.930500 -458.969168  28.056 -1670.263923 -1681.077158 -1690.560074 -1553.244162
72106    gdb_72107                OC12CC3OC1C2CO3       2.95048    1.740680    1.593870   1.5963   65.89 -0.2269  0.0707  0.2976   897.7007  0.138034 -458.950805 -458.943984 -458.943040 -458.981704  27.946 -1678.117198 -1688.946121 -1698.429037 -1561.110615
72107    gdb_72108               CC12CC3CC1C3C2=O       2.63239    1.835270    1.460350   3.0646   78.80 -0.2292 -0.0020  0.2272   971.2383  0.160850 -385.883356 -385.875997 -385.875053 -385.914845  29.752 -1908.801429 -1921.071113 -1931.740021 -1779.306162
72108    gdb_72109               CC12CC3CN1C3C2=O       2.63307    1.900210    1.506990   3.2641   75.37 -0.2408 -0.0194  0.2214   939.8097  0.148873 -401.913648 -401.906399 -401.905455 -401.945037  29.064 -1779.205761 -1790.655290 -1800.731202 -1656.025116
72109    gdb_72110               CC12CC3OC1C3C2=O       2.68943    1.858810    1.466300   1.4903   70.95 -0.2336 -0.0170  0.2165   931.7812  0.136516 -421.800513 -421.793337 -421.792393 -421.831929  28.478 -1720.483468 -1731.090253 -1740.573169 -1604.057331
72110    gdb_72111               CC12CN3CC1C3C2=O       2.67687    1.874020    1.476020   2.9911   75.07 -0.2339 -0.0173  0.2166   945.4271  0.149081 -401.905819 -401.898563 -401.897619 -401.937259  28.984 -1774.292993 -1785.738129 -1795.814041 -1651.144351
72111    gdb_72112               CC12OC3CC1C3C2=O       2.68243    1.921520    1.490680   3.0775   71.87 -0.2245 -0.0153  0.2092   925.4803  0.136290 -421.800746 -421.793563 -421.792619 -421.832149  28.588 -1720.629678 -1731.232070 -1740.714986 -1604.195383
72112    gdb_72113               OC12CC3CC1C3C2=O       2.75399    1.842460    1.483270   2.4158   71.56 -0.2370 -0.0100  0.2270   922.1157  0.137445 -421.808351 -421.801369 -421.800425 -421.839446  28.432 -1725.401884 -1736.130405 -1745.613321 -1608.774316
72113    gdb_72114               OC12CC3OC1C3C2=O       2.82226    1.860830    1.486780   1.0313   63.70 -0.2348 -0.0265  0.2083   883.8155  0.112965 -457.723514 -457.716680 -457.715736 -457.754569  27.239 -1535.832670 -1544.876330 -1553.173254 -1432.294940
72114    gdb_72115               OC12CN3CC1C3C2=O       2.79012    1.883180    1.499810   2.0801   67.95 -0.2382 -0.0254  0.2128   896.6271  0.125668 -437.829860 -437.823001 -437.822057 -437.860868  27.644 -1590.294804 -1600.211328 -1609.101248 -1479.990017
72115    gdb_72116               CC12CC3CC1C3C=C2       2.47660    2.137250    1.598030   0.1608   85.78 -0.2276  0.0201  0.2477   946.1056  0.185713 -349.952499 -349.945581 -349.944636 -349.983109  30.233 -2088.522517 -2102.846665 -2114.700937 -1945.360731
72116    gdb_72117               CC12CC3OC1C3C=C2       2.51369    2.191790    1.613280   1.5812   78.16 -0.2310  0.0084  0.2394   906.5937  0.161476 -385.873042 -385.866301 -385.865357 -385.903578  28.928 -1902.329302 -1914.986786 -1925.655694 -1772.236018
72117    gdb_72118               CC12OC3CC1C3C=C2       2.52922    2.276560    1.649940   1.2591   78.83 -0.2372  0.0101  0.2473   895.4124  0.161130 -385.877257 -385.870495 -385.869550 -385.907761  29.143 -1904.974252 -1917.618558 -1928.286839 -1774.860888
72118    gdb_72119               OC12CC3CC1C3C=C2       2.50570    2.183360    1.626430   1.4091   78.34 -0.2337  0.0157  0.2494   897.6660  0.161974 -385.876997 -385.870285 -385.869341 -385.907465  29.165 -1904.811100 -1917.486781 -1928.155689 -1774.675146
72119    gdb_72120               OC12CC3OC1C3C=C2       2.55119    2.231820    1.639950   2.6988   70.74 -0.2342  0.0041  0.2383   859.2483  0.137560 -421.795870 -421.789282 -421.788338 -421.826352  27.930 -1717.569944 -1728.545704 -1738.028620 -1600.557713
72120    gdb_72121               CC12CC3CC1C=CC23       2.33589    2.195600    1.695330   0.1304   85.73 -0.2278  0.0200  0.2478   934.1147  0.185969 -349.954541 -349.947651 -349.946707 -349.985105  30.127 -2089.803890 -2104.145609 -2116.000509 -1946.613239
72121    gdb_72122               CC12CC3OC1C=CC23       2.41813    2.244240    1.728240   1.4933   78.57 -0.2371  0.0073  0.2444   890.8243  0.161460 -385.875172 -385.868415 -385.867471 -385.905694  28.980 -1903.665896 -1916.313340 -1926.982248 -1773.563827
72122    gdb_72123               CC12OC3CC1C=CC23       2.46710    2.163840    1.727370   1.4433   78.15 -0.2303  0.0099  0.2402   894.2844  0.161584 -385.879197 -385.872433 -385.871489 -385.909765  28.935 -1906.191619 -1918.834671 -1929.503579 -1776.118416
72123    gdb_72124               OC12CC3CC1C=CC23       2.38602    2.224270    1.727460   1.4159   78.35 -0.2297  0.0196  0.2494   886.9274  0.162214 -385.879615 -385.872870 -385.871926 -385.910141  29.089 -1906.453918 -1919.108892 -1929.777800 -1776.354360
72124    gdb_72125               OC12CC3OC1C=CC23       2.46956    2.272840    1.759210   0.9499   71.26 -0.2378  0.0061  0.2439   844.5735  0.137747 -421.798198 -421.791659 -421.790715 -421.828560  27.875 -1719.030785 -1730.037293 -1739.520209 -1601.943253
72125    gdb_72126               OC12CN3CC1C=CC23       2.44176    2.259020    1.745830   1.8703   75.15 -0.2264 -0.0016  0.2247   861.6244  0.150851 -401.909597 -401.903150 -401.902206 -401.939811  28.071 -1776.663722 -1788.616513 -1798.692425 -1652.745754
72126    gdb_72127                CC12CC3CC1CC23C       2.08413    1.915440    1.701040   0.1778   88.90 -0.2514  0.0882  0.3396  1019.8065  0.207294 -351.141026 -351.132930 -351.131986 -351.172761  33.821 -2206.482286 -2221.844334 -2234.885226 -2050.655486
72127    gdb_72128                CC12CC3CC1CC23O       2.14025    1.930150    1.742320   1.1292   81.56 -0.2476  0.0791  0.3267   970.2878  0.183778 -387.066538 -387.058679 -387.057735 -387.098085  32.674 -2023.407163 -2037.140198 -2048.995098 -1880.577330
72128    gdb_72129                CC12CC3CC1OC23C       2.12560    1.972890    1.724430   1.4797   81.43 -0.2333  0.0888  0.3222   978.9224  0.183154 -387.068631 -387.060700 -387.059756 -387.100330  32.503 -2024.720539 -2038.408393 -2050.263293 -1881.986087
72129    gdb_72130                CC12CC3CN1CC23O       2.13896    2.005630    1.770370   1.9497   77.99 -0.2194  0.0726  0.2920   943.1937  0.172146 -403.095284 -403.087553 -403.086609 -403.126757  31.880 -1892.841365 -1905.765541 -1917.027445 -1756.342470
72130    gdb_72131                CC12CC3OC1CC23C       2.11068    1.962590    1.714980   1.7741   81.62 -0.2334  0.0852  0.3186   980.1496  0.183092 -387.061847 -387.053925 -387.052981 -387.093521  32.531 -2020.463518 -2034.157020 -2046.011920 -1877.713378
72131    gdb_72132                CC12CC3OC1CC23O       2.17018    1.975020    1.757370   0.9617   74.31 -0.2296  0.0689  0.2986   930.6498  0.159425 -422.986115 -422.978419 -422.977475 -423.017604  31.436 -1836.607774 -1848.665359 -1859.334267 -1706.856483
72132    gdb_72133                CC12NC3CC1OC23C       2.12416    2.021160    1.725380   1.3403   77.87 -0.2244  0.0767  0.3011   958.9677  0.171716 -403.106906 -403.099077 -403.098132 -403.138568  31.853 -1900.134275 -1912.996955 -1924.258231 -1763.753979
72133    gdb_72134                CC12OC3CC1CC23O       2.16628    1.998680    1.753120   2.2547   74.17 -0.2362  0.0718  0.3080   932.2220  0.159432 -422.991387 -422.983637 -422.982692 -423.022994  31.434 -1839.916001 -1851.939701 -1862.607982 -1710.238756
72134    gdb_72135                CC12OC3CC1OC23C       2.13156    2.060360    1.728900   0.2661   74.26 -0.2388  0.0843  0.3231   942.0324  0.158820 -422.993907 -422.986138 -422.985194 -423.025575  31.227 -1841.497324 -1853.509101 -1864.178009 -1711.858357
72135    gdb_72136                OC12CC3CC1CC23O       2.11837    1.991210    1.772140   0.6225   73.95 -0.2213  0.0607  0.2820   924.6525  0.160614 -422.992353 -422.984916 -422.983972 -423.023493  31.242 -1840.522175 -1852.742285 -1863.411193 -1710.551883
72136    gdb_72137                OC12CC3OC1CC23O       2.13239    2.048250    1.784530   2.3746   66.86 -0.2319  0.0506  0.2825   886.4707  0.136188 -458.910402 -458.903108 -458.902164 -458.941505  30.026 -1652.763952 -1663.296063 -1672.778979 -1535.885381
72137    gdb_72138                CC12CC3CC1CC2C3       2.42088    1.897620    1.705960   0.1579   87.47 -0.2643  0.0819  0.3462   982.8717  0.209932 -351.180742 -351.173569 -351.172625 -351.211553  31.385 -2231.404434 -2247.345672 -2260.386564 -2074.997815
72138    gdb_72139                CC12CC3CC1CC2O3       2.50871    1.948010    1.742410   1.5832   80.39 -0.2346  0.0851  0.3197   936.4818  0.185828 -387.102935 -387.095976 -387.095032 -387.133632  30.027 -2046.246608 -2060.544401 -2072.399301 -1902.883392
72139    gdb_72140                CC12CC3CC1OC2C3       2.48874    1.940300    1.733210   1.7585   80.21 -0.2320  0.0847  0.3167   940.6960  0.185879 -387.106865 -387.099914 -387.098970 -387.137574  29.925 -2048.712719 -2063.015531 -2074.870431 -1905.357032
72140    gdb_72141                CC12CC3CN1CC2O3       2.58475    1.994340    1.799170   0.8868   76.99 -0.2066  0.0892  0.2957   903.4365  0.174077 -403.133237 -403.126421 -403.125477 -403.163838  29.205 -1916.657215 -1930.155561 -1941.417465 -1779.611131
72141    gdb_72142                CC12CC3OC1CC2O3       2.60853    1.999230    1.782980   2.2346   72.91 -0.2466  0.0866  0.3332   890.1081  0.161810 -423.030649 -423.023921 -423.022977 -423.061234  28.542 -1864.553260 -1877.218274 -1887.887182 -1734.234701
72142    gdb_72143                CC12CN3CC1OC2C3       2.56636    1.983320    1.747600   1.5858   76.35 -0.2081  0.0781  0.2862   912.5679  0.174453 -403.134934 -403.128142 -403.127198 -403.165561  28.947 -1917.722097 -1931.235504 -1942.497408 -1780.692329
72143    gdb_72144                CC12OC3CC1CC2C3       2.43093    1.988670    1.774230   1.1621   80.07 -0.2452  0.0825  0.3277   934.4546  0.185963 -387.112129 -387.105154 -387.104209 -387.142874  29.986 -2052.015926 -2066.303678 -2078.157951 -1908.682830
72144    gdb_72145                CC12OC3CC1CC2O3       2.53126    2.041500    1.809250   1.7722   72.86 -0.2508  0.0857  0.3365   888.8740  0.161911 -423.038167 -423.031442 -423.030498 -423.068774  28.459 -1869.270872 -1881.937769 -1892.606677 -1738.966118
72145    gdb_72146                CC12OC3CC1OC2C3       2.50439    2.027850    1.802180   0.4954   73.00 -0.2413  0.0824  0.3237   892.9695  0.161847 -423.036764 -423.030023 -423.029078 -423.067391  28.505 -1868.390477 -1881.047334 -1891.715614 -1738.098274
72146    gdb_72147                OC12CC3CC1CC2C3       2.44537    1.933580    1.738120   1.3594   80.04 -0.2429  0.0783  0.3212   933.8260  0.186478 -387.104578 -387.097690 -387.096746 -387.135144  30.202 -2047.277605 -2061.619951 -2073.474851 -1903.832186
72147    gdb_72148                OC12CC3CC1CC2O3       2.53409    1.986450    1.776060   1.0108   73.06 -0.2336  0.0705  0.3041   887.5739  0.162191 -423.025496 -423.018819 -423.017875 -423.055935  28.893 -1861.319706 -1874.016723 -1884.685631 -1730.909530
72148    gdb_72149                OC12CC3CC1OC2C3       2.50392    1.980330    1.764840   2.6640   72.84 -0.2328  0.0704  0.3032   892.5255  0.162170 -423.028323 -423.021623 -423.020678 -423.058821  28.831 -1863.093674 -1875.776258 -1886.444539 -1732.720521
72149    gdb_72150                OC12CC3OC1CC2O3       2.63524    2.040800    1.818720   2.1685   65.70 -0.2470  0.0619  0.3089   841.4242  0.138237 -458.951452 -458.945025 -458.944081 -458.981752  27.360 -1678.523197 -1689.599358 -1699.082274 -1561.140736
72150    gdb_72151                OC12CN3CC1OC2C3       2.58070    2.024850    1.780320   2.0119   69.03 -0.2085  0.0632  0.2716   864.5001  0.150678 -439.054784 -439.048235 -439.047291 -439.085201  27.885 -1731.094018 -1742.982176 -1753.058088 -1607.047411
72151    gdb_72152                CC12CC3CC1CC3C2       2.53988    1.845510    1.735140   0.0072   87.33 -0.2742  0.0928  0.3670   974.8079  0.211174 -351.164140 -351.157321 -351.156377 -351.194692  30.504 -2220.986529 -2237.149906 -2250.190798 -2064.417386
72152    gdb_72153                CC12CC3CC1CC3O2       2.63183    1.917150    1.786470   1.3350   80.25 -0.2387  0.0946  0.3333   925.6799  0.186641 -387.097162 -387.090492 -387.089547 -387.127641  29.352 -2042.623999 -2057.103141 -2068.957414 -1899.123986
72153    gdb_72154                CC12CC3CC1OC3C2       2.62533    1.883770    1.762620   1.4822   80.11 -0.2384  0.0930  0.3313   932.0284  0.186670 -387.093139 -387.086464 -387.085519 -387.123633  29.324 -2040.099530 -2054.575535 -2066.429808 -1896.608929
72154    gdb_72155                CC12CC3CC1OC3O2       2.72825    1.947260    1.810960   2.1184   72.83 -0.2519  0.0945  0.3464   885.5931  0.162474 -423.026983 -423.020502 -423.019558 -423.057390  27.946 -1862.252812 -1875.072821 -1885.741729 -1731.822556
72155    gdb_72156                CC12CC3OC1CC3O2       2.71944    1.958070    1.814460   0.2689   73.17 -0.2328  0.0935  0.3263   883.3180  0.162181 -423.024406 -423.017891 -423.016947 -423.054826  28.113 -1860.635721 -1873.434395 -1884.103303 -1730.213623
72156    gdb_72157                CC12CC3OC1OC3C2       2.68697    1.936000    1.798820   2.2544   72.64 -0.2534  0.0900  0.3434   889.0476  0.162483 -423.022769 -423.016273 -423.015329 -423.053200  27.935 -1859.608489 -1872.419085 -1883.087993 -1729.193293
72157    gdb_72158                CC12OC3CC1CC3O2       2.72878    1.990820    1.826180   1.9083   72.90 -0.2504  0.0931  0.3436   879.8497  0.162266 -423.030035 -423.023523 -423.022579 -423.060483  28.054 -1864.167969 -1876.968525 -1887.637433 -1733.763441
72158    gdb_72159                OC12CC3CC1CC3C2       2.56026    1.883140    1.770350   1.3048   79.89 -0.2459  0.0772  0.3231   924.7971  0.187491 -387.088623 -387.082046 -387.081102 -387.118977  29.422 -2037.265699 -2051.803200 -2063.658100 -1893.687248
72159    gdb_72160                OC12CC3CC1OC3C2       2.64605    1.923930    1.800210   2.3838   72.69 -0.2394  0.0709  0.3103   882.0799  0.163057 -423.016429 -423.010007 -423.009063 -423.046716  28.195 -1855.630082 -1868.487114 -1879.156022 -1725.124525
72160    gdb_72161                OC12CC3OC1OC3C2       2.72738    1.972160    1.817110   2.0227   65.21 -0.2489  0.0638  0.3127   841.4429  0.138908 -458.945527 -458.939354 -458.938409 -458.975650  26.747 -1674.805206 -1686.040754 -1695.523043 -1557.311676
72161    gdb_72162                CC12CC3CC1CCC23       2.23737    2.074130    1.624240   0.1301   87.60 -0.2676  0.0826  0.3502   992.0992  0.209720 -351.169567 -351.162214 -351.161270 -351.200655  31.646 -2224.392021 -2240.220308 -2253.261200 -2068.159222
72162    gdb_72163                CC12CC3CC1COC23       2.30070    2.145970    1.655920   1.5121   80.41 -0.2309  0.0868  0.3177   944.5769  0.185822 -387.091671 -387.084570 -387.083625 -387.122622  30.047 -2039.178347 -2053.387033 -2065.241306 -1895.974518
72163    gdb_72164                CC12CC3CC1OCC23       2.29612    2.155710    1.652710   1.5245   80.57 -0.2338  0.0890  0.3228   944.2709  0.185845 -387.091146 -387.084061 -387.083117 -387.122059  30.038 -2038.848905 -2053.067631 -2064.922531 -1895.621230
72164    gdb_72165                CC12CC3OC1CCC23       2.31950    2.112660    1.658620   1.6391   80.55 -0.2305  0.0841  0.3146   947.8178  0.185465 -387.092016 -387.084826 -387.083881 -387.123048  30.359 -2039.394837 -2053.547675 -2065.401948 -1896.241837
72165    gdb_72166                CC12CC3OC1COC23       2.37630    2.184680    1.691510   2.0067   73.45 -0.2259  0.0856  0.3115   901.8005  0.161389 -423.010694 -423.003748 -423.002804 -423.041594  28.797 -1852.031318 -1864.559535 -1875.228443 -1721.910424
72166    gdb_72167                CC12CC3OC1OCC23       2.38203    2.205400    1.691110   2.5428   73.23 -0.2421  0.0908  0.3329   899.3988  0.161704 -423.018843 -423.011960 -423.011016 -423.049661  28.655 -1857.144888 -1869.712639 -1880.381547 -1726.972539
72167    gdb_72168                CC12CN3CC1OCC23       2.33877    2.202910    1.671370   1.3824   76.71 -0.2193  0.0846  0.3039   918.6340  0.174300 -403.117861 -403.110926 -403.109981 -403.148680  29.165 -1907.008636 -1920.432309 -1931.693585 -1770.099350
72168    gdb_72169                CC12OC3CC1CCC23       2.36168    2.039970    1.653430   1.6843   79.92 -0.2326  0.0818  0.3145   952.1809  0.185479 -387.093780 -387.086572 -387.085628 -387.124856  30.408 -2040.501763 -2054.643306 -2066.498206 -1897.376373
72169    gdb_72170                CC12OC3CC1COC23       2.42978    2.105250    1.685160   1.2124   72.99 -0.2414  0.0854  0.3267   905.4902  0.161451 -423.014503 -423.007543 -423.006599 -423.045433  28.834 -1854.421499 -1866.940931 -1877.609839 -1724.319431
72170    gdb_72171                CC12OC3CC1OCC23       2.42822    2.112590    1.679990   1.0484   73.07 -0.2291  0.0917  0.3208   905.4220  0.161491 -423.013041 -423.006114 -423.005170 -423.043905  28.831 -1853.504081 -1866.044221 -1876.713129 -1723.360597
72171    gdb_72172                OC12CC3CC1CCC23       2.27874    2.116590    1.660950   1.2033   80.29 -0.2519  0.0773  0.3292   941.6750  0.186321 -387.096495 -387.089439 -387.088495 -387.127298  30.425 -2042.205450 -2056.442374 -2068.297274 -1898.908750
72172    gdb_72173                OC12CC3CC1COC23       2.34177    2.192130    1.692870   2.6095   73.17 -0.2331  0.0717  0.3048   894.7387  0.162236 -423.017277 -423.010462 -423.009518 -423.047929  28.907 -1856.162209 -1868.772630 -1879.441538 -1725.885693
72173    gdb_72174                OC12CC3CC1OCC23       2.35901    2.176170    1.683030   1.1598   73.04 -0.2312  0.0824  0.3137   895.6090  0.162399 -423.017564 -423.010852 -423.009908 -423.048111  28.773 -1856.342304 -1869.017359 -1879.686267 -1725.999900
72174    gdb_72175                OC12CC3OC1CCC23       2.35806    2.157170    1.694920   0.9756   73.34 -0.2333  0.0673  0.3006   898.3709  0.161858 -423.017169 -423.010249 -423.009305 -423.047948  29.205 -1856.094438 -1868.638971 -1879.307879 -1725.897616
72175    gdb_72176                OC12CC3OC1COC23       2.41869    2.226970    1.727870   2.3435   66.31 -0.2293  0.0597  0.2891   853.2490  0.137765 -458.934321 -458.927683 -458.926739 -458.964888  27.637 -1667.773340 -1678.717097 -1688.200013 -1550.558424
72176    gdb_72177                OC12CC3OC1OCC23       2.43428    2.230960    1.723530   1.8289   66.07 -0.2458  0.0655  0.3113   852.5629  0.137949 -458.941895 -458.935197 -458.934252 -458.972612  27.574 -1672.526093 -1683.432199 -1692.914488 -1555.405303
72177    gdb_72178                OC12CN3CC1OCC23       2.40193    2.219760    1.701120   0.5633   69.37 -0.2209  0.0738  0.2948   870.7282  0.150905 -439.043502 -439.036946 -439.036002 -439.073947  27.859 -1724.014462 -1735.898227 -1745.974139 -1599.985425
72178    gdb_72179            CC12CC3CC4C(C13)N24       2.98673    2.003740    1.596070   1.6402   81.03 -0.2176  0.0823  0.2999   919.4520  0.173474 -365.968889 -365.962093 -365.961149 -365.999452  29.188 -1950.203218 -1963.714742 -1974.976646 -1813.389313
72179    gdb_72180            CC12CC3CC4C(C14)C23       2.94545    1.948020    1.548310   0.2070   84.59 -0.2352  0.0933  0.3285   950.6969  0.185367 -349.928779 -349.921912 -349.920968 -349.959376  29.875 -2073.638003 -2087.994154 -2099.849054 -1930.468060
72180    gdb_72181              CC12CC3CC4C1N4C23       3.02517    1.965290    1.556500   1.6616   80.51 -0.2216  0.0791  0.3007   929.8009  0.173837 -365.973279 -365.966494 -365.965550 -366.003871  28.984 -1952.957983 -1966.476409 -1977.738313 -1816.162276
72181    gdb_72182            CC12CC3CN4C(C14)C23       2.99176    1.987150    1.581220   1.4470   80.87 -0.2288  0.0813  0.3101   922.3801  0.173583 -365.966720 -365.959963 -365.959019 -365.997276  28.989 -1948.842151 -1962.378148 -1973.640052 -1812.023854
72182    gdb_72183            CC12CC3OC4C(C14)C23       3.06309    1.984380    1.587280   1.4922   77.03 -0.2248  0.0832  0.3080   902.7648  0.161146 -385.848078 -385.841456 -385.840511 -385.878522  28.474 -1886.664167 -1899.396324 -1910.064605 -1756.513153
72183    gdb_72184            CC12CN3CC4C(C13)N24       3.07964    2.041150    1.626300   0.3743   77.53 -0.2060  0.0675  0.2735   891.3158  0.161816 -381.999132 -381.992471 -381.991527 -382.029619  28.288 -1820.576801 -1833.283859 -1843.952767 -1690.092580
72184    gdb_72185            CC12OC3CC4C(C14)C23       3.04641    2.009000    1.607900   1.7176   77.04 -0.2315  0.0809  0.3124   900.5491  0.161286 -385.858247 -385.851610 -385.850665 -385.888722  28.444 -1893.045306 -1905.768051 -1916.436331 -1762.913744
72185    gdb_72186              CC12OC3CC4C1N4C23       3.12750    2.026880    1.615560   0.2124   73.17 -0.2360  0.0627  0.2986   880.1464  0.149655 -401.900707 -401.894164 -401.893220 -401.931155  27.559 -1771.085167 -1782.977717 -1793.053629 -1647.314036
72186    gdb_72187            CC12OC3CN4C(C14)C23       3.11329    2.038720    1.640390   1.7999   73.42 -0.2207  0.0686  0.2893   873.4467  0.149405 -401.894269 -401.887738 -401.886794 -401.924705  27.580 -1767.045264 -1778.945344 -1789.021256 -1643.266603
72187    gdb_72188            OC12CC3CC4C(C14)C23       2.97231    1.987270    1.571750   1.2740   77.12 -0.2261  0.0794  0.3054   900.6564  0.161789 -385.855080 -385.848532 -385.847588 -385.885385  28.685 -1891.057985 -1903.836578 -1914.505486 -1760.819747
72188    gdb_72189              OC12CC3CC4C1N4C23       3.05213    2.005430    1.580490   2.5517   73.11 -0.2197  0.0698  0.2895   879.8087  0.150194 -401.898309 -401.891843 -401.890899 -401.928605  27.813 -1769.580400 -1781.521269 -1791.597181 -1645.713889
72189    gdb_72190            OC12CC3CN4C(C14)C23       3.02801    2.024770    1.605080   0.9699   73.46 -0.2319  0.0716  0.3035   872.7269  0.149837 -401.891621 -401.885082 -401.884137 -401.922007  27.936 -1765.383620 -1777.278680 -1787.353965 -1641.573584
72190    gdb_72191            OC12CC3OC4C(C14)C23       3.09337    2.024860    1.612270   1.4419   69.73 -0.2318  0.0720  0.3038   852.9164  0.137591 -421.773857 -421.767570 -421.766625 -421.804000  27.247 -1703.756588 -1714.921229 -1724.403517 -1586.531632
72191    gdb_72192            OC12CN3CC4C(C14)C23       3.06112    2.028280    1.604080   0.2129   73.57 -0.2120  0.0707  0.2827   871.5454  0.150204 -401.885932 -401.879544 -401.878600 -401.916131  27.740 -1761.813721 -1773.803536 -1783.879448 -1637.886341
72192    gdb_72193              CC12CC3CC4C1C2C34       3.21553    1.758890    1.529920   0.2096   84.67 -0.2355  0.0908  0.3263   968.5606  0.185426 -349.926789 -349.919923 -349.918978 -349.957413  29.817 -2072.389261 -2086.746039 -2098.600312 -1929.236260
72193    gdb_72194              CC12CC3CC4C1C2N34       3.33909    1.784230    1.547240   1.6404   80.89 -0.2166  0.0843  0.3009   942.9453  0.173915 -365.965994 -365.959237 -365.958293 -365.996587  28.871 -1948.386580 -1961.922576 -1973.184480 -1811.591500
72194    gdb_72195              CC12CC3CC4C1N2C34       3.31423    1.791490    1.547380   1.5783   80.62 -0.2214  0.0762  0.2976   943.2982  0.173892 -365.973576 -365.966800 -365.965856 -366.004186  28.957 -1953.144353 -1966.668427 -1977.930331 -1816.359941
72195    gdb_72196              CC12CC3CC4C3C1N24       3.25086    1.806900    1.574350   1.6690   81.10 -0.2162  0.0811  0.2973   938.2461  0.173570 -365.966809 -365.960006 -365.959061 -365.997422  29.125 -1948.897999 -1962.405131 -1973.666407 -1812.115470
72196    gdb_72197              CC12CC3CN4C1C2C34       3.26729    1.806710    1.570100   1.5744   80.99 -0.2031  0.0765  0.2796   936.6194  0.173867 -365.961083 -365.954355 -365.953411 -365.991635  28.846 -1945.304883 -1958.859077 -1970.120981 -1808.484076
72197    gdb_72198              CC12CC3OC4C1C2C34       3.32023    1.794430    1.565750   1.8653   76.98 -0.2336  0.0748  0.3084   921.1095  0.161423 -385.852386 -385.845786 -385.844842 -385.882853  28.283 -1889.367476 -1902.113438 -1912.782346 -1759.230894
72198    gdb_72199              CC12CC3OC4C1N2C34       3.42139    1.826320    1.583500   0.6038   73.13 -0.2365  0.0560  0.2924   896.4712  0.149725 -401.896899 -401.890383 -401.889439 -401.927351  27.461 -1768.695612 -1780.605106 -1790.681018 -1644.926992
72199    gdb_72200              CC12CN3CC4C3C1N24       3.33632    1.850800    1.609870   0.4840   77.55 -0.2058  0.0675  0.2733   907.2527  0.161993 -381.996826 -381.990161 -381.989217 -382.027363  28.192 -1819.129766 -1831.834313 -1842.503221 -1688.676920
72200    gdb_72201              CC12OC3CC4C1C2C34       3.29833    1.852200    1.603870   1.2819   77.39 -0.2215  0.0839  0.3054   911.9284  0.161141 -385.849601 -385.842951 -385.842007 -385.880102  28.478 -1887.619863 -1900.334450 -1911.003358 -1757.504617
72201    gdb_72202              CC12OC3CN4C1C2C34       3.36175    1.895730    1.640700   0.8154   73.76 -0.2019  0.0679  0.2698   882.3271  0.149505 -401.881774 -401.875253 -401.874309 -401.912213  27.535 -1759.204539 -1771.110895 -1781.186807 -1635.427761
72202    gdb_72203              OC12CC3CC4C1C2C34       3.25024    1.790760    1.555610   1.4406   77.17 -0.2303  0.0739  0.3042   915.8404  0.161807 -385.848648 -385.842110 -385.841166 -385.878958  28.646 -1887.021847 -1899.806715 -1910.475623 -1756.786747
72203    gdb_72204              OC12CC3CC4C1C2N34       3.37142    1.817940    1.574050   1.1092   73.41 -0.2186  0.0675  0.2861   890.2444  0.150289 -401.886793 -401.880376 -401.879432 -401.917056  27.688 -1762.354006 -1774.325623 -1784.401535 -1638.466787
72204    gdb_72205              OC12CC3CN4C1C2C34       3.30244    1.841130    1.597150   2.4357   73.51 -0.2060  0.0629  0.2690   884.3592  0.150240 -401.882096 -401.875707 -401.874763 -401.912316  27.660 -1759.406597 -1771.395784 -1781.471696 -1635.492394
72205    gdb_72206              OC12CC3OC4C1C2C34       3.36330    1.825820    1.591250   2.5792   69.55 -0.2364  0.0629  0.2993   869.0588  0.137773 -421.773719 -421.767446 -421.766502 -421.803872  27.114 -1703.669992 -1714.843418 -1724.326334 -1586.451311
72206    gdb_72207             CC12CC3=CCC(O1)C23       3.38449    1.771560    1.421790   1.0156   81.51 -0.2194 -0.0078  0.2116   960.0619  0.159955 -385.835951 -385.828782 -385.827838 -385.866911  29.815 -1879.054365 -1891.443275 -1902.112183 -1749.227146
72207    gdb_72208             CC12CC3CC=C(C1)C23       3.29560    1.674240    1.357110   0.7954   88.49 -0.2132  0.0038  0.2171  1020.2095  0.184212 -349.913592 -349.906224 -349.905280 -349.944655  31.207 -2064.108024 -2078.149793 -2090.004693 -1921.230500
72208    gdb_72209             CC12CC3CN=C(O1)C23       3.56466    1.726670    1.417870   3.8214   75.46 -0.2310 -0.0133  0.2177   945.4393  0.148467 -401.892048 -401.885010 -401.884065 -401.922937  29.010 -1765.651566 -1777.233500 -1787.308784 -1642.157168
72209    gdb_72210             OC12CC3CC=C(C1)C23       3.33074    1.703630    1.374210   1.6051   81.05 -0.2173 -0.0022  0.2151   967.7975  0.160541 -385.840122 -385.833009 -385.832065 -385.870966  30.100 -1881.671705 -1894.095756 -1904.764664 -1751.771695
72210    gdb_72211             OC12CN3CC=C(C1)C23       3.39110    1.763100    1.407650   2.4687   76.80 -0.2050 -0.0133  0.1917   934.0196  0.148881 -401.868805 -401.861811 -401.860867 -401.899584  29.244 -1751.066375 -1762.675919 -1772.751831 -1627.502950
72211    gdb_72212               CC12CC3CC=CC1C23       3.21649    1.568230    1.306000   0.4443   87.58 -0.2189  0.0259  0.2448  1059.8850  0.185055 -349.950525 -349.943016 -349.942071 -349.981843  31.352 -2087.283814 -2101.237104 -2113.091377 -1944.566305
72212    gdb_72213               CC12CC3OC=NC1C23       3.44708    1.640190    1.375420   2.2075   75.07 -0.2349  0.0193  0.2542   971.4408  0.150004 -401.937787 -401.930753 -401.929808 -401.968803  28.611 -1794.353200 -1805.937644 -1816.012929 -1670.938495
72213    gdb_72214               CC12OC3CC=CC1C23       3.27978    1.647570    1.368060   1.4508   80.52 -0.2137  0.0229  0.2366  1001.3793  0.160725 -385.872749 -385.865443 -385.864499 -385.903974  29.973 -1902.145441 -1914.448383 -1925.117291 -1772.484512
72214    gdb_72215               OC12CC3CC=CC1C23       3.24865    1.590070    1.316490   0.9518   79.86 -0.2166  0.0231  0.2397  1006.5543  0.161406 -385.873775 -385.866557 -385.865613 -385.904815  30.235 -1902.789266 -1915.147428 -1925.816336 -1773.012247
72215    gdb_72216               OC12CC3OC=NC1C23       3.47834    1.667710    1.388130   1.2360   67.53 -0.2349  0.0158  0.2506   918.3627  0.126339 -437.860475 -437.853742 -437.852797 -437.891208  27.459 -1609.505992 -1619.501583 -1628.390875 -1499.028640
72216    gdb_72217               OC12CN3CC=CC1C23       3.34811    1.638950    1.348770   1.9643   76.38 -0.2014  0.0168  0.2182   971.5859  0.149561 -401.903179 -401.896114 -401.895170 -401.934089  29.391 -1772.636369 -1784.201360 -1794.277272 -1649.155148
72217    gdb_72218              CC12CC3CCC(C1)C23       3.05582    1.598740    1.299690   0.1541   87.93 -0.2576  0.0793  0.3369  1085.6293  0.208515 -351.154946 -351.147144 -351.146200 -351.186910  32.374 -2215.217212 -2230.763747 -2243.804639 -2059.534111
72218    gdb_72219              CC12CC3CCC(O1)C23       3.16441    1.669670    1.352340   1.5959   81.03 -0.2361  0.0758  0.3119  1028.3481  0.184448 -387.086540 -387.078899 -387.077954 -387.118645  30.947 -2035.958598 -2049.828430 -2061.682702 -1893.478915
72219    gdb_72220              CC12CC3COC(C1)C23       3.18264    1.641260    1.339220   1.6202   81.25 -0.2350  0.0817  0.3167  1029.1770  0.184434 -387.078918 -387.071368 -387.070424 -387.110620  30.856 -2031.175724 -2045.102659 -2056.957559 -1888.443155
72220    gdb_72221              CC12CC3OCC(O1)C23       3.31213    1.700680    1.386130   1.9575   74.21 -0.2424  0.0741  0.3165   975.6382  0.160267 -423.007515 -423.000178 -422.999233 -423.039072  29.463 -1850.036467 -1862.319328 -1872.987608 -1720.327846
72221    gdb_72222              CC12CN3CCC(O1)C23       3.27420    1.702300    1.378840   0.5102   77.74 -0.2134  0.0659  0.2793   997.0790  0.172857 -403.120787 -403.113354 -403.112410 -403.152469  30.017 -1908.844727 -1921.955901 -1933.217805 -1772.476982
72222    gdb_72223              OC12CC3CCC(C1)C23       3.08541    1.626280    1.317830   1.1780   80.47 -0.2409  0.0763  0.3171  1030.9843  0.184765 -387.081212 -387.073601 -387.072657 -387.112990  31.378 -2032.615230 -2046.503887 -2058.358787 -1889.930351
72223    gdb_72224              OC12CC3COC(C1)C23       3.21337    1.671980    1.359400   1.1567   73.87 -0.2340  0.0704  0.3044   974.6570  0.160670 -423.004863 -422.997509 -422.996565 -423.036390  29.842 -1848.372313 -1860.644506 -1871.313414 -1718.644867
72224    gdb_72225              CC12CC3CCC1(C)C23       2.39566    1.859390    1.300170   0.2013   88.99 -0.2404  0.0893  0.3298  1090.6880  0.207180 -351.153027 -351.144608 -351.143664 -351.185199  34.391 -2214.013022 -2229.172384 -2242.213276 -2058.460443
72225    gdb_72226              CC12CC3CCC1(O)C23       2.49124    1.871900    1.321560   1.3399   81.67 -0.2319  0.0760  0.3079  1039.5385  0.183484 -387.077169 -387.069030 -387.068086 -387.109044  33.297 -2030.078211 -2043.635543 -2055.490443 -1887.454201
72226    gdb_72227              CC12CC3COC1(C)C23       2.43806    1.952440    1.340110   1.4499   82.09 -0.2186  0.0913  0.3099  1036.9518  0.182904 -387.074655 -387.066436 -387.065491 -387.106726  32.977 -2028.500654 -2042.007785 -2053.862057 -1885.999635
72227    gdb_72228              CC12CC3OCC1(C)C23       2.46217    1.895720    1.314760   1.8097   81.65 -0.2335  0.0848  0.3183  1044.1348  0.183176 -387.073239 -387.065046 -387.064102 -387.105303  32.866 -2027.612101 -2041.135547 -2052.990447 -1885.106689
72228    gdb_72229              CC12CC3OCC1(O)C23       2.56559    1.906070    1.338150   1.2086   74.48 -0.2344  0.0661  0.3005   992.9169  0.159410 -422.995772 -422.987892 -422.986948 -423.027484  31.758 -1842.667628 -1854.609752 -1865.278660 -1713.056272
72229    gdb_72230              CC12CCC3CC1(O)C23       2.46591    1.884700    1.324180   1.3265   81.57 -0.2291  0.0757  0.3048  1036.3920  0.183649 -387.078747 -387.070675 -387.069731 -387.110543  33.170 -2031.068420 -2044.667795 -2056.522696 -1888.394837
72230    gdb_72231              CC12CCC3OC1(C)C23       2.40508    1.949030    1.342540   1.5830   81.73 -0.2158  0.0891  0.3049  1040.0022  0.182843 -387.075646 -387.067392 -387.066448 -387.107751  33.101 -2029.122515 -2042.607683 -2054.462583 -1886.642832
72231    gdb_72232              CC12CCN3CC1(O)C23       2.51496    1.928080    1.345290   0.3160   77.89 -0.2147  0.0684  0.2831  1006.7657  0.172042 -403.109031 -403.101119 -403.100175 -403.140721  32.230 -1901.467732 -1914.278328 -1925.540232 -1765.105006
72232    gdb_72233              CC12CN3CCC1(O)C23       2.54354    1.913330    1.342210   1.0727   78.01 -0.2122  0.0696  0.2818  1009.9680  0.171936 -403.107506 -403.099537 -403.098592 -403.139269  32.329 -1900.510780 -1913.285609 -1924.546885 -1764.193863
72233    gdb_72234              CC12COC3CC1(O)C23       2.53454    1.924400    1.340820   1.7756   74.41 -0.2362  0.0696  0.3058   989.3673  0.159554 -422.998438 -422.990578 -422.989634 -423.030151  31.672 -1844.340567 -1856.295241 -1866.964149 -1714.729838
72234    gdb_72235              CC12OC3CCC1(O)C23       2.47916    1.961660    1.360420   0.7250   74.29 -0.2125  0.0665  0.2790   991.5529  0.159333 -422.997954 -422.990030 -422.989086 -423.029725  31.888 -1844.036853 -1855.951366 -1866.620274 -1714.462520
72235    gdb_72236              CC12OC3COC1(C)C23       2.42809    2.056120    1.377070   2.0163   75.01 -0.2099  0.0819  0.2918   989.7336  0.158538 -422.992042 -422.984029 -422.983085 -423.024001  31.623 -1840.327020 -1852.185685 -1862.854593 -1710.870658
72236    gdb_72237              CC12OCC3CC1(O)C23       2.48930    1.983080    1.357470   0.4396   74.45 -0.2165  0.0726  0.2891   985.5743  0.159378 -422.999164 -422.991256 -422.990312 -423.030908  31.784 -1844.796139 -1856.720692 -1867.389600 -1715.204863
72237    gdb_72238              OC12CC3CCC1(O)C23       2.55505    1.903290    1.339810   1.7594   73.95 -0.2197  0.0597  0.2794   987.0147  0.160362 -423.001301 -422.993666 -422.992722 -423.032690  31.664 -1846.137126 -1858.232989 -1868.901897 -1716.323084
72238    gdb_72239              OC12CC3OCC1(O)C23       2.63289    1.940560    1.358450   2.2863   66.94 -0.2293  0.0510  0.2802   940.0218  0.136198 -458.918906 -458.911500 -458.910555 -458.950160  30.193 -1658.100289 -1668.562119 -1678.044407 -1541.316471
72239    gdb_72240              OC12CN3CCC1(O)C23       2.61944    1.942470    1.369900   2.5127   70.40 -0.2183  0.0548  0.2731   955.2390  0.148564 -439.031734 -439.024228 -439.023284 -439.063007  30.878 -1716.629936 -1727.917568 -1737.993480 -1593.120477
72240    gdb_72241                CC12C3CCC1CC23O       2.34609    1.680650    1.457620   1.0851   81.70 -0.2351  0.0816  0.3167  1044.6389  0.183495 -387.080414 -387.072098 -387.071154 -387.112622  33.340 -2032.114478 -2045.560741 -2057.415641 -1889.699428
72241    gdb_72242                CC12C3CCN1CC23O       2.39578    1.736910    1.498150   2.0854   78.20 -0.2133  0.0755  0.2889  1008.7664  0.171880 -403.112956 -403.104849 -403.103905 -403.144964  32.431 -1903.930704 -1916.618936 -1927.880840 -1767.767527
72242    gdb_72243                CC12C3COC1CC23O       2.41940    1.715610    1.470570   1.4253   74.65 -0.2349  0.0771  0.3120   998.2635  0.159490 -422.999684 -422.991634 -422.990690 -423.031721  31.777 -1845.122444 -1856.957891 -1867.626799 -1715.715028
72243    gdb_72244                CC12C3OCC1CC23O       2.38413    1.739080    1.483260   0.6252   74.53 -0.2170  0.0794  0.2964   996.5140  0.159462 -422.997332 -422.989282 -422.988338 -423.029369  31.765 -1843.646542 -1855.481990 -1866.150898 -1714.239126
72244    gdb_72245                CC12CC3CCC1C23C       2.30750    1.663590    1.435510   0.2933   89.23 -0.2334  0.0862  0.3196  1095.7289  0.207130 -351.156787 -351.148211 -351.147267 -351.189208  34.457 -2216.372456 -2231.433299 -2244.474191 -2060.976127
72245    gdb_72246                CC12CC3CCC1C23O       2.37882    1.666700    1.456570   1.2101   81.78 -0.2331  0.0745  0.3077  1047.8237  0.183594 -387.077592 -387.069338 -387.068394 -387.109682  33.292 -2030.343648 -2043.828816 -2055.683716 -1887.854551
72246    gdb_72247                CC12CC3COC1C23C       2.34448    1.721090    1.460170   1.7046   82.11 -0.2183  0.0890  0.3073  1047.5744  0.183003 -387.074089 -387.065731 -387.064787 -387.106412  32.959 -2028.145484 -2041.565391 -2053.420291 -1885.802597
72247    gdb_72248                CC12CC3COC1C23O       2.41518    1.725940    1.482160   0.8538   74.75 -0.2172  0.0698  0.2870   999.5866  0.159396 -422.994257 -422.986217 -422.985272 -423.026247  31.816 -1841.716952 -1853.558675 -1864.226955 -1712.280043
72248    gdb_72249                CC12CC3OCC1C23C       2.37765    1.697500    1.447540   1.7819   82.03 -0.2311  0.0873  0.3184  1049.4655  0.183122 -387.076702 -387.068368 -387.067424 -387.108990  32.926 -2029.785165 -2043.220132 -2055.075032 -1887.420315
72249    gdb_72250                CC12CC3OCC1C23O       2.45612    1.700440    1.468330   1.2486   74.58 -0.2250  0.0725  0.2974  1001.5786  0.159605 -422.996708 -422.988736 -422.987792 -423.028602  31.722 -1843.254977 -1855.139370 -1865.808278 -1713.757827
72250    gdb_72251                CC12NC3COC1C23O       2.38059    1.780330    1.494700   1.7300   71.53 -0.2138  0.0668  0.2806   977.5928  0.147873 -439.026230 -439.018310 -439.017366 -439.058151  31.179 -1713.176126 -1724.203969 -1734.279881 -1590.073293
72251    gdb_72252                CC12OC3CCC1C23C       2.31270    1.757470    1.463390   1.6824   81.92 -0.2155  0.0891  0.3046  1048.4087  0.182881 -387.078366 -387.069962 -387.069018 -387.110762  33.117 -2030.829340 -2044.220382 -2056.075282 -1888.532261
72252    gdb_72253                CC12OC3CCC1C23O       2.37084    1.765050    1.483850   2.2837   74.67 -0.2202  0.0700  0.2901  1000.8530  0.159327 -422.998218 -422.990164 -422.989220 -423.030235  31.931 -1844.202515 -1856.035453 -1866.704361 -1714.782549
72253    gdb_72254                CC12OC3COC1C23C       2.34388    1.809700    1.488300   2.2749   74.95 -0.2102  0.0818  0.2920  1003.1582  0.158629 -422.990595 -422.982428 -422.981483 -423.022868  31.597 -1839.419014 -1851.181043 -1861.849323 -1710.159690
72254    gdb_72255                CC12OC3COC1C23O       2.39964    1.818190    1.509560   1.9077   67.82 -0.2141  0.0629  0.2770   955.9021  0.135045 -458.909921 -458.902108 -458.901164 -458.941801  30.411 -1652.462120 -1662.668554 -1672.151470 -1536.071123
72255    gdb_72256                OC12CC3CCC1C23O       2.38829    1.695100    1.475020   2.4121   74.29 -0.2294  0.0707  0.3001   998.6780  0.159903 -422.998371 -422.990383 -422.989438 -423.030208  32.186 -1844.298524 -1856.172877 -1866.841158 -1714.765606
72256    gdb_72257                OC12CC3COC1C23O       2.42528    1.755150    1.501470   1.1765   67.22 -0.2162  0.0667  0.2829   950.6683  0.135728 -458.914815 -458.907052 -458.906108 -458.946539  30.680 -1655.533149 -1665.770959 -1675.253875 -1539.044261
72257    gdb_72258                OC12CC3OCC1C23O       2.47107    1.729180    1.488350   1.8368   67.27 -0.2276  0.0677  0.2953   952.1847  0.135839 -458.917010 -458.909305 -458.908361 -458.948641  30.631 -1656.910532 -1667.184736 -1676.667652 -1540.363285
72258    gdb_72259                CC12CC3CCC1CC23       2.60098    1.780930    1.573490   0.0519   87.91 -0.2543  0.0849  0.3393  1012.3551  0.209172 -351.149864 -351.142429 -351.141485 -351.180934  32.065 -2212.028211 -2227.805042 -2240.845934 -2055.784117
72259    gdb_72260                CC12CC3CCC1OC23       2.69935    1.810810    1.594650   1.5779   80.44 -0.2302  0.0829  0.3131   971.3328  0.185178 -387.075998 -387.068755 -387.067810 -387.107016  30.597 -2029.343398 -2043.462978 -2055.317251 -1886.181612
72260    gdb_72261                CC12CC3COC1CC23       2.68897    1.829790    1.622100   1.3749   81.01 -0.2337  0.0866  0.3203   961.8456  0.184980 -387.068652 -387.061425 -387.060481 -387.099626  30.646 -2024.733717 -2038.863337 -2050.718237 -1881.544321
72261    gdb_72262                CC12CC3COC1CN23       2.79880    1.867200    1.659010   0.3472   77.26 -0.2140  0.0900  0.3041   930.1063  0.173329 -403.104062 -403.096988 -403.096044 -403.134908  29.836 -1898.349639 -1911.686088 -1922.947992 -1761.457296
72262    gdb_72263                CC12CC3OCC1CC23       2.71631    1.816020    1.603660   1.4785   80.97 -0.2354  0.0858  0.3213   963.4706  0.184956 -387.068752 -387.061543 -387.060599 -387.099700  30.629 -2024.796468 -2038.937383 -2050.792283 -1881.590757
72263    gdb_72264                CC12CC3OCC1OC23       2.81015    1.847100    1.614870   2.3418   73.66 -0.2260  0.0711  0.2971   925.9623  0.160902 -422.989383 -422.982384 -422.981440 -423.020257  29.104 -1838.658473 -1851.153433 -1861.822341 -1708.521264
72264    gdb_72265                CC12CN3CCN1CC23       2.73699    1.880710    1.661330   0.2104   80.97 -0.1898  0.0844  0.2742   945.9685  0.185696 -383.207956 -383.200808 -383.199864 -383.238828  30.460 -1951.273121 -1965.451687 -1977.306587 -1807.659529
72265    gdb_72266                CC12OC3CCC1CC23       2.65237    1.842380    1.638310   1.4260   80.43 -0.2281  0.0845  0.3125   962.2102  0.185055 -387.079962 -387.072707 -387.071763 -387.110980  30.696 -2031.830844 -2045.942894 -2057.797794 -1888.669058
72266    gdb_72267                CC12OC3CCC1OC23       2.75040    1.868280    1.659340   0.2428   73.23 -0.2377  0.0690  0.3068   922.4970  0.160898 -423.004108 -422.997026 -422.996082 -423.035103  29.254 -1847.898543 -1860.341419 -1871.010327 -1717.837263
72267    gdb_72268                CC12OC3COC1CC23       2.73262    1.892230    1.676540   2.1274   73.74 -0.2235  0.0770  0.3005   915.9437  0.160782 -422.993603 -422.986563 -422.985619 -423.024519  29.227 -1841.306561 -1853.775793 -1864.444701 -1711.195708
72268    gdb_72269                OC12CC3CCC1CC23       2.63545    1.811770    1.595030   1.3673   80.50 -0.2448  0.0799  0.3247   962.1522  0.185528 -387.076354 -387.069141 -387.068197 -387.107249  30.999 -2029.566791 -2043.705197 -2055.560097 -1886.327822
72269    gdb_72270                OC12CC3CCC1OC23       2.73252    1.838880    1.615720   2.5227   73.10 -0.2369  0.0664  0.3033   922.1729  0.161307 -423.000305 -422.993223 -422.992279 -423.031245  29.613 -1845.512127 -1857.955003 -1868.623911 -1715.416333
72270    gdb_72271                OC12CC3COC1CC23       2.72382    1.863260    1.643850   0.5507   73.60 -0.2301  0.0773  0.3074   912.0856  0.161382 -422.994714 -422.987742 -422.986798 -423.025453  29.534 -1842.003724 -1854.515626 -1865.184534 -1711.781801
72271    gdb_72272                OC12CC3OCC1CC23       2.75269    1.848180    1.625730   1.5111   73.65 -0.2401  0.0747  0.3148   913.4679  0.161295 -422.994598 -422.987616 -422.986672 -423.025364  29.551 -1841.930933 -1854.436560 -1865.105468 -1711.725953
72272    gdb_72273                OC12CC3OCC1NC23       2.80567    1.864850    1.639830   0.5429   69.87 -0.2195  0.0779  0.2974   890.8772  0.150448 -439.038412 -439.031725 -439.030780 -439.068932  28.448 -1720.820441 -1732.622002 -1742.697287 -1596.838468
72273    gdb_72274                OC12CC3OCC1OC23       2.84638    1.876540    1.635620   2.7633   66.41 -0.2311  0.0574  0.2885   877.0905  0.137034 -458.913139 -458.906318 -458.905374 -458.943909  28.102 -1654.481444 -1665.310367 -1674.793283 -1537.393912
72274    gdb_72275                OC12CN3CCC1CC23       2.70332    1.851410    1.631090   2.2832   77.12 -0.2045  0.0726  0.2771   931.7136  0.173853 -403.104364 -403.097287 -403.096343 -403.135174  30.155 -1898.539147 -1911.873713 -1923.135617 -1761.624213
72275    gdb_72276                CC12CC3CCCC1C23       2.92081    1.525190    1.271250   0.1124   88.79 -0.2359  0.0850  0.3208  1118.2298  0.209207 -351.151901 -351.144060 -351.143115 -351.183594  32.720 -2213.306447 -2228.828509 -2241.868774 -2057.453291
72276    gdb_72277                CC12CC3CCOC1C23       2.98852    1.588910    1.316320   1.3878   81.65 -0.2206  0.0856  0.3062  1059.3309  0.184986 -387.067768 -387.060099 -387.059155 -387.099447  31.313 -2024.178999 -2038.031260 -2049.886160 -1881.431997
72277    gdb_72278                CC12CC3COCC1C23       3.06986    1.561330    1.318410   1.4392   82.08 -0.2294  0.0877  0.3171  1057.0813  0.185000 -387.071093 -387.063489 -387.062545 -387.102617  31.175 -2026.265467 -2040.158516 -2052.013416 -1883.421200
72278    gdb_72279                CC12CC3COCC1N23       3.20369    1.582130    1.337310   0.8179   78.26 -0.2270  0.0851  0.3122  1028.8286  0.173239 -403.115219 -403.107687 -403.106742 -403.146735  30.442 -1905.350757 -1918.399807 -1929.661084 -1768.878845
72279    gdb_72280                CC12CC3OCCC1C23       3.08500    1.547410    1.300580   1.4614   81.45 -0.2370  0.0846  0.3216  1064.3281  0.185266 -387.070700 -387.063121 -387.062177 -387.102232  31.201 -2026.018856 -2039.927593 -2051.782493 -1883.179609
72280    gdb_72281                CC12CC3OCCN1C23       3.16365    1.592300    1.342880   1.1227   78.30 -0.2176  0.0879  0.3055  1027.1405  0.173034 -403.106511 -403.099003 -403.098059 -403.138009  30.575 -1899.886409 -1912.950519 -1924.212423 -1763.403201
72281    gdb_72282                CC12CC3OCOC1C23       3.16721    1.612760    1.351060   1.8242   74.08 -0.2321  0.0857  0.3178  1005.2187  0.161191 -422.991003 -422.983650 -422.982706 -423.022455  29.677 -1839.675038 -1851.947859 -1862.616767 -1709.900529
72282    gdb_72283                CC12CN3CCOC1C23       3.09153    1.623040    1.339550   0.5369   78.32 -0.2003  0.0808  0.2811  1028.3020  0.173067 -403.097211 -403.089628 -403.088683 -403.128873  30.532 -1894.050575 -1907.067622 -1918.328898 -1757.670279
72283    gdb_72284                CC12OC3CCCC1C23       2.99296    1.599290    1.345670   1.4319   81.51 -0.2199  0.0824  0.3023  1053.3504  0.184793 -387.076845 -387.069182 -387.068238 -387.108435  31.415 -2029.874898 -2043.730925 -2055.585825 -1887.072048
72284    gdb_72285                CC12OC3CCOC1C23       3.06794    1.660930    1.391970   1.4185   74.38 -0.2121  0.0747  0.2868   996.6969  0.160643 -422.989999 -422.982560 -422.981616 -423.021461  29.978 -1839.045019 -1851.263874 -1861.932782 -1709.276785
72285    gdb_72286                CC12OC3COCC1C23       3.15575    1.618010    1.368850   2.5121   74.94 -0.2239  0.0786  0.3024  1004.7808  0.160470 -422.988911 -422.981443 -422.980499 -423.020432  29.877 -1838.362289 -1850.562947 -1861.231855 -1708.631078
72286    gdb_72287                OC12CC3CCCC1C23       2.94449    1.548920    1.283240   1.2721   81.03 -0.2396  0.0788  0.3184  1063.3461  0.185513 -387.075252 -387.067669 -387.066725 -387.106712  31.643 -2028.875276 -2042.781503 -2054.636403 -1885.990850
72287    gdb_72288                OC12CC3CCOC1C23       3.00848    1.616490    1.329750   1.1193   73.79 -0.2199  0.0788  0.2987  1004.7149  0.161310 -422.990846 -422.983434 -422.982490 -423.022300  30.220 -1839.576519 -1851.812317 -1862.481225 -1709.803265
72288    gdb_72289                OC12CC3COCC1C23       3.10030    1.584660    1.331180   0.4742   74.38 -0.2334  0.0786  0.3119  1002.8048  0.161337 -422.993965 -422.986640 -422.985696 -423.025228  30.070 -1841.533720 -1853.824111 -1864.493019 -1711.640612
72289    gdb_72290                OC12CC3OCCC1C23       3.11064    1.572530    1.313540   1.9131   73.82 -0.2408  0.0763  0.3171  1009.5114  0.161582 -422.993216 -422.985911 -422.984966 -423.024494  30.101 -1841.063715 -1853.366657 -1864.034937 -1711.180020
72290    gdb_72291                OC12CC3OCOC1C23       3.19099    1.641580    1.365280   1.4027   66.37 -0.2303  0.0735  0.3037   950.7629  0.137506 -458.913248 -458.906169 -458.905224 -458.944446  28.563 -1654.549843 -1665.216868 -1674.699157 -1537.730885
72291    gdb_72292                OC12CN3CCOC1C23       3.10651    1.653040    1.353830   1.3866   70.52 -0.1997  0.0730  0.2727   973.8381  0.149415 -439.018748 -439.011469 -439.010525 -439.050102  29.403 -1708.481104 -1719.911180 -1729.987092 -1585.022473
72292    gdb_72293           CC12CC=C3C4C(C13)N24       2.73822    2.405550    1.639480   0.8855   81.08 -0.2072 -0.0454  0.1618   859.4126  0.147628 -364.674914 -364.668065 -364.667121 -364.705413  29.004 -1766.073880 -1777.775040 -1787.850952 -1642.590776
72293    gdb_72294           CC12CC=C3C4C(C14)C23       2.69622    2.330380    1.590180   1.2436   84.64 -0.1925 -0.0306  0.1619   890.3966  0.159580 -348.634802 -348.627959 -348.627015 -348.665256  29.594 -1889.507410 -1902.101516 -1912.770424 -1759.618695
72294    gdb_72295             CC12CC=C3C4C1N4C23       2.73279    2.368170    1.601320   2.1089   80.08 -0.2066 -0.0461  0.1605   869.3515  0.148112 -364.680069 -364.673339 -364.672394 -364.710511  28.519 -1769.308689 -1781.084523 -1791.159807 -1645.789817
72295    gdb_72296             CC12CN=C3C1C1C2N31       2.80242    2.374040    1.639520   4.0628   75.28 -0.2053 -0.0496  0.1557   843.9138  0.136086 -380.729174 -380.722546 -380.721602 -380.759551  27.889 -1651.518347 -1662.469006 -1671.951922 -1534.336061
72296    gdb_72297           OC12CC=C3C4C(C14)C23       2.73777    2.382380    1.622310   0.4529   77.59 -0.1972 -0.0334  0.1638   841.4614  0.136083 -384.561088 -384.554582 -384.553638 -384.591249  28.282 -1706.917979 -1717.945822 -1727.428738 -1589.960341
72297    gdb_72298             OC12CC=C3C4C1N4C23       2.77874    2.416220    1.631570   2.4476   73.21 -0.2109 -0.0488  0.1621   821.4002  0.124563 -400.604803 -400.598410 -400.597466 -400.634947  27.230 -1585.745363 -1595.954935 -1604.844855 -1475.154432
72298    gdb_72299             OC12CN=C3C1C1C2N31       2.84251    2.439250    1.679120   3.8167   68.54 -0.2090 -0.0530  0.1560   793.8529  0.112647 -416.654538 -416.648285 -416.647340 -416.684572  26.498 -1468.350352 -1477.758595 -1486.054891 -1364.067769
72299    gdb_72300              CC12CC=C3C=CC1C23       3.11757    1.829830    1.369910   0.7282   86.69 -0.1881 -0.0129  0.1752   977.1488  0.160287 -348.695478 -348.688259 -348.687314 -348.726439  30.160 -1927.582146 -1939.940308 -1950.608589 -1798.011578
72300    gdb_72301              OC12CC=C3C=CC1C23       3.16360    1.857760    1.379920   1.7215   79.70 -0.1894 -0.0148  0.1746   928.1470  0.136626 -384.621024 -384.614097 -384.613152 -384.651706  29.059 -1744.528358 -1755.292020 -1764.774309 -1627.897653
72301    gdb_72302               CC12C3CC1=CCC23O       2.26615    1.961600    1.532710   1.5372   82.57 -0.2094 -0.0274  0.1820   972.1959  0.158365 -385.792107 -385.784074 -385.783129 -385.823875  32.404 -1851.541861 -1863.388603 -1874.056884 -1722.221668
72302    gdb_72303               CC12C3NC1=NCC23N       2.28383    1.956620    1.541880   3.6329   77.61 -0.2187 -0.0468  0.1719   955.6134  0.147347 -397.986913 -397.978863 -397.977919 -398.018757  31.982 -1664.305098 -1675.251365 -1685.327277 -1541.049780
72303    gdb_72304               CC12C3NC1=NCC23O       2.29243    1.976750    1.542820   2.9186   74.05 -0.2249 -0.0485  0.1763   935.8546  0.134600 -417.866302 -417.858408 -417.857464 -417.898055  31.186 -1600.891548 -1611.047154 -1620.530070 -1484.316691
72304    gdb_72305               CC12C3OC1=NCC23O       2.29066    1.982140    1.549610   3.1811   69.74 -0.2196 -0.0503  0.1694   920.8914  0.121565 -437.745026 -437.737074 -437.736129 -437.776897  30.893 -1537.060705 -1546.291363 -1555.180655 -1427.297458
72305    gdb_72306               CC12CC=C3CC1C23C       2.22860    1.922830    1.507340   0.9636   89.66 -0.2034 -0.0261  0.1773  1022.0198  0.181881 -349.866493 -349.858165 -349.857221 -349.898505  33.629 -2034.552978 -2047.992338 -2059.847238 -1892.270960
72306    gdb_72307               CC12CC=C3CC1C23O       2.30478    1.928450    1.532280   1.2220   82.40 -0.2084 -0.0351  0.1733   974.2080  0.158173 -385.786847 -385.778770 -385.777825 -385.818620  32.553 -1848.241163 -1860.060295 -1870.728576 -1718.924109
72307    gdb_72308               CC12CC=C3CN1C23C       2.23544    2.010830    1.527640   0.8206   86.46 -0.2036 -0.0315  0.1720   993.5883  0.169816 -365.905547 -365.897195 -365.896251 -365.937635  33.210 -1910.455543 -1922.990663 -1934.252567 -1774.598590
72308    gdb_72309               CC12CN=C3NC1C23O       2.32881    1.937180    1.541960   3.3960   74.00 -0.2171 -0.0557  0.1614   938.6301  0.134316 -417.859917 -417.851958 -417.851013 -417.891677  31.421 -1596.884903 -1606.999721 -1616.482009 -1480.314439
72309    gdb_72310               CC12CN=C3OC1C23C       2.25214    1.939810    1.534050   4.0894   76.70 -0.2128 -0.0508  0.1620   969.2382  0.144957 -401.820508 -401.812178 -401.811234 -401.852761  32.195 -1720.759572 -1731.530764 -1741.606676 -1598.121096
72310    gdb_72311               CC12CN=C3OC1C23N       2.30906    1.931780    1.557400   4.7091   73.24 -0.2056 -0.0513  0.1543   940.6946  0.133909 -417.860931 -417.852717 -417.851773 -417.892995  31.981 -1597.521197 -1607.476000 -1616.958916 -1481.141496
72311    gdb_72312               CC12CN=C3OC1C23O       2.32331    1.945110    1.547920   3.2395   69.83 -0.2147 -0.0572  0.1575   924.0252  0.121339 -437.739412 -437.731427 -437.730482 -437.771242  31.088 -1533.537870 -1542.747819 -1551.637112 -1423.748895
72312    gdb_72313               NC12C3OC1=NCC23O       2.35877    1.973320    1.572180   3.9044   66.28 -0.2111 -0.0507  0.1604   892.1330  0.110595 -453.786055 -453.778239 -453.777295 -453.817707  30.629 -1414.202601 -1422.629419 -1430.926343 -1310.679303
72313    gdb_72314               NC12CN=C3NC1C23N       2.56214    1.736520    1.105100   3.1770   78.16 -0.1969  0.0051  0.2020  1065.6450  0.137363 -414.130995 -414.122692 -414.121748 -414.163389  32.387 -1606.113678 -1616.012005 -1625.494921 -1489.580864
72314    gdb_72315               NC12CN=C3NC1C23O       2.58338    1.744720    1.105140   2.6237   74.58 -0.1903  0.0015  0.1918  1045.9867  0.124200 -434.008225 -433.999694 -433.998750 -434.041716  32.035 -1541.345337 -1550.212039 -1559.101959 -1432.238464
72315    gdb_72316               NC12CN=C3OC1C23N       2.34322    1.954180    1.577410   4.2696   69.76 -0.2077 -0.0513  0.1565   911.2043  0.123356 -433.906746 -433.898791 -433.897846 -433.938502  31.341 -1477.666351 -1486.894498 -1495.783791 -1367.470750
72316    gdb_72317               NC12CN=C3OC1C23O       2.67074    1.893180    1.258400   6.6813   78.92 -0.1845 -0.0669  0.1175   954.2548  0.110070 -453.823230 -453.815317 -453.814372 -453.855080  31.209 -1437.530248 -1445.896198 -1454.192494 -1334.131197
72317    gdb_72318               OC12CC=C3CC1C23O       2.33702    1.968820    1.559630   2.8965   75.04 -0.2158 -0.0338  0.1820   924.8737  0.134684 -421.710422 -421.702657 -421.701713 -421.741922  31.289 -1663.950555 -1674.187737 -1683.670653 -1547.577129
72318    gdb_72319               OC12CN=C3NC1C23O       2.58983    1.741390    1.120670   3.2431   79.43 -0.1821 -0.0521  0.1300  1022.0651  0.112181 -453.892695 -453.884725 -453.883781 -453.924558  31.308 -1481.120160 -1489.450342 -1497.747266 -1377.729267
72319    gdb_72320               OC12CN=C3OC1C23O       2.34087    1.992420    1.547050   2.3988   63.47 -0.2216 -0.0519  0.1697   881.0772  0.097683 -473.662525 -473.654810 -473.653866 -473.694120  29.987 -1348.957352 -1356.558996 -1364.262924 -1252.135851
72320    gdb_72321               CC12CC=C3CCC1C23       3.05325    1.700100    1.343130   0.5879   88.06 -0.2191  0.0002  0.2193  1033.7731  0.184864 -349.926413 -349.919000 -349.918055 -349.957575  31.195 -2072.153317 -2086.166848 -2098.021121 -1929.337916
72321    gdb_72322               CC12CC=C3COC1C23       3.10052    1.771350    1.376720   1.0915   80.78 -0.2174 -0.0193  0.1981   981.6692  0.160564 -385.836901 -385.829669 -385.828725 -385.867995  29.797 -1879.650499 -1891.999876 -1902.668784 -1749.907365
72322    gdb_72323               CC12CN=C3OCC1C23       3.25581    1.755790    1.368390   3.4597   75.37 -0.2463 -0.0245  0.2218   962.7941  0.148962 -401.893066 -401.885979 -401.885035 -401.924094  28.883 -1766.290370 -1777.841556 -1787.917468 -1642.883195
72323    gdb_72324               CC12CN=C3OCC1N23       3.32030    1.823260    1.396380   3.6124   71.50 -0.2505 -0.0241  0.2264   932.8112  0.137627 -417.946277 -417.939345 -417.938401 -417.977265  27.744 -1651.076580 -1661.835850 -1671.318766 -1534.021679
72324    gdb_72325               OC12CC=C3CCC1C23       3.08640    1.727290    1.355850   1.6928   80.70 -0.2234 -0.0028  0.2206   982.6658  0.161238 -385.850965 -385.843860 -385.842916 -385.881835  30.040 -1888.475785 -1900.904856 -1911.573764 -1758.592090
72325    gdb_72326               OC12CC=C3COC1C23       3.13535    1.799520    1.388460   1.0656   73.38 -0.2162 -0.0223  0.1939   931.5551  0.137055 -421.761024 -421.754139 -421.753194 -421.791776  28.571 -1695.703766 -1706.493155 -1715.975444 -1578.860962
72326    gdb_72327               OC12CN=C3OCC1C23       3.28897    1.794050    1.390500   2.7640   68.14 -0.2509 -0.0301  0.2208   908.3768  0.125254 -437.815252 -437.808488 -437.807544 -437.845961  27.701 -1581.128152 -1591.104290 -1599.994210 -1470.635740
72327    gdb_72328               CC12CC=CC11CC2C1       2.55038    1.947800    1.583440   0.1939   87.26 -0.2320  0.0151  0.2471   965.0598  0.184620 -349.885901 -349.878712 -349.877768 -349.916725  31.226 -2046.731673 -2060.885766 -2072.740666 -1903.704174
72328    gdb_72329               CC12CC=CC11CC2O1       2.54696    2.029270    1.605280   1.7688   79.84 -0.2283 -0.0018  0.2265   926.3707  0.159678 -385.809152 -385.801953 -385.801009 -385.840065  30.406 -1862.237752 -1874.607836 -1885.276744 -1732.381039
72329    gdb_72330               CC12OC=NC11CC2C1       2.64288    2.119750    1.660900   1.7580   74.92 -0.2504  0.0065  0.2569   884.4978  0.149171 -401.876345 -401.869515 -401.868571 -401.906995  28.652 -1755.797792 -1767.510248 -1777.586160 -1632.153419
72330    gdb_72331               OC12CC=CC11CC2C1       2.64456    1.970910    1.609770   1.1798   80.19 -0.2311  0.0152  0.2463   919.0761  0.160904 -385.817485 -385.810499 -385.809555 -385.848159  30.110 -1867.466784 -1879.970528 -1890.639436 -1737.460097
72331    gdb_72332               OC12CC=CC11CC2N1       2.66973    2.005940    1.639100   1.3174   76.84 -0.2285  0.0013  0.2298   894.1039  0.149406 -401.857440 -401.850613 -401.849669 -401.887983  29.309 -1743.934735 -1755.649073 -1765.724985 -1620.223218
72332    gdb_72333               OC12CC=CC11CC2O1       2.65398    2.043550    1.637280   2.0267   72.86 -0.2286 -0.0094  0.2192   878.7820  0.136193 -421.739219 -421.732344 -421.731400 -421.769843  29.054 -1682.020932 -1692.816597 -1702.299513 -1565.097807
72333    gdb_72334               CC12CC=CC1C1CC21       2.24824    2.027300    1.523240   0.2203   85.82 -0.2355  0.0280  0.2635   992.6112  0.184309 -349.939882 -349.932370 -349.931425 -349.971172  31.595 -2080.605236 -2094.556644 -2106.410916 -1937.870156
72334    gdb_72335               CC12CC=CC1C1NC21       2.26435    2.055670    1.546600   1.5454   82.62 -0.2214  0.0348  0.2562   969.3038  0.172595 -365.977436 -365.969976 -365.969032 -366.008748  30.972 -1955.566538 -1968.661395 -1979.923299 -1819.222637
72335    gdb_72336               CC12CC=CC1C1OC21       2.26629    2.094240    1.562040   1.6936   78.62 -0.2367  0.0272  0.2639   947.9801  0.159847 -385.862398 -385.855007 -385.854063 -385.893732  30.217 -1895.650096 -1907.899699 -1918.568607 -1766.057565
72336    gdb_72337               CC12CC=CC1N1CC21       2.27063    2.091370    1.529620   1.8523   82.26 -0.2227  0.0118  0.2345   967.8343  0.172621 -365.978001 -365.970581 -365.969637 -366.009248  30.786 -1955.921080 -1969.041038 -1980.302942 -1819.536392
72337    gdb_72338               CC12OC=NC1C1CC21       2.37908    2.168250    1.604200   1.9644   73.73 -0.2448  0.0225  0.2673   910.2689  0.149161 -401.937548 -401.930421 -401.929477 -401.968644  28.974 -1794.203226 -1805.729311 -1815.805223 -1670.838721
72338    gdb_72339               CC12OC=NC1C1NC21       2.38631    2.227720    1.633770   3.1196   70.65 -0.2361  0.0291  0.2651   885.1706  0.137511 -417.972883 -417.965881 -417.964937 -418.003875  28.242 -1667.772085 -1678.487429 -1687.970345 -1550.719694
72339    gdb_72340               CC12OC=NC1C1OC21       2.39639    2.265040    1.650640   2.9200   66.79 -0.2507  0.0200  0.2707   864.5890  0.124755 -437.856527 -437.849615 -437.848671 -437.887501  27.449 -1607.028586 -1616.911853 -1625.801773 -1496.702464
72340    gdb_72341               OC12CC=CC1C1CC21       2.30759    2.041780    1.532530   1.3693   78.63 -0.2368  0.0246  0.2614   948.3856  0.160631 -385.865770 -385.858533 -385.857589 -385.896847  30.450 -1897.766056 -1910.112296 -1920.781204 -1768.012255
72341    gdb_72342               OC12CC=CC1C1NC21       2.32406    2.068780    1.556310   2.4291   75.49 -0.2283  0.0314  0.2596   925.3422  0.148943 -401.902246 -401.895074 -401.894130 -401.933325  29.804 -1772.050903 -1783.548750 -1793.624662 -1648.675731
72342    gdb_72343               OC12CC=CC1C1OC21       2.32439    2.109390    1.573690   1.8566   71.53 -0.2403  0.0236  0.2639   903.6174  0.136136 -421.786398 -421.779283 -421.778339 -421.817503  29.075 -1711.626179 -1722.271242 -1731.754158 -1595.004886
72343    gdb_72344               OC12CC=CC1N1CC21       2.33164    2.105620    1.540000   0.8370   75.13 -0.2260  0.0077  0.2337   923.3609  0.148961 -401.903273 -401.896154 -401.895210 -401.934277  29.599 -1772.695355 -1784.226460 -1794.302372 -1649.273120
72344    gdb_72345                CC12CC=CC1C2C#C       2.29798    1.655630    1.321780   0.8846   86.54 -0.2236  0.0159  0.2395  1067.8847  0.158537 -348.725085 -348.716652 -348.715707 -348.757563  33.367 -1946.160805 -1957.757171 -1968.425452 -1817.542168
72345    gdb_72346                CC12CC=CC1C2C#N       2.31186    1.677930    1.336520   4.2565   80.95 -0.2449  0.0003  0.2452  1038.8750  0.148388 -364.834013 -364.825954 -364.825010 -364.866342  31.180 -1865.909934 -1876.851809 -1886.927721 -1743.575172
72346    gdb_72347                CC12CN=CN1C2C#C       2.50728    1.684880    1.351890   1.8577   78.78 -0.2370 -0.0077  0.2293  1011.0367  0.135320 -380.822243 -380.814055 -380.813111 -380.854635  31.420 -1709.919982 -1719.891727 -1729.374643 -1594.002127
72347    gdb_72348                CC12CN=CN1C2C#N       2.50921    1.704680    1.362730   4.1266   73.38 -0.2622 -0.0255  0.2367   985.4949  0.124966 -396.926504 -396.918673 -396.917728 -396.958732  29.362 -1626.740526 -1636.047112 -1644.936405 -1517.097134
72348    gdb_72349                CC12OC=NC1C2C#C       2.52130    1.697690    1.381480   1.8958   74.72 -0.2339  0.0097  0.2436   989.1689  0.123479 -400.713969 -400.705985 -400.705041 -400.746234  30.512 -1654.248011 -1663.459216 -1672.349136 -1544.988026
72349    gdb_72350                CC12OC=NC1C2C#N       2.52877    1.720850    1.395080   4.7946   69.35 -0.2638 -0.0082  0.2557   961.9473  0.113225 -416.820650 -416.813046 -416.812101 -416.852734  28.371 -1572.587127 -1581.147605 -1589.443901 -1469.590937
72350    gdb_72351                OC12CC=CC1C2C#C       2.33376    1.664480    1.326960   0.9210   79.12 -0.2262  0.0111  0.2373  1022.7564  0.134863 -384.647760 -384.639631 -384.638687 -384.679966  32.226 -1761.305439 -1771.314835 -1780.797751 -1645.631057
72351    gdb_72352                OC12CC=CC1C2C#N       2.34899    1.686240    1.342490   3.1494   73.76 -0.2499 -0.0046  0.2452   993.6493  0.124704 -400.756178 -400.748443 -400.747498 -400.788205  30.016 -1680.734538 -1690.101993 -1698.991285 -1571.325207
72352    gdb_72353                CC12CC=CC1C2C=O       2.26971    1.498080    1.176210   3.4567   81.84 -0.2271 -0.0180  0.2092  1131.7491  0.158948 -385.902671 -385.894323 -385.893379 -385.935481  32.092 -1920.921766 -1932.570843 -1943.239751 -1792.255438
72353    gdb_72354                CC12CC=CC1N2C=O       2.40229    1.675770    1.289130   3.7684   77.58 -0.2449 -0.0066  0.2384  1045.5707  0.147264 -401.957900 -401.949701 -401.948757 -401.990528  31.106 -1806.974289 -1817.827685 -1827.903597 -1684.571128
72354    gdb_72355                CC12CN=CN1C2C=O       2.57975    1.722070    1.346880   3.8184   73.78 -0.2429 -0.0423  0.2006   995.0719  0.135246 -417.996118 -417.987928 -417.986984 -418.028999  30.183 -1682.352257 -1692.322120 -1701.805036 -1566.485230
72355    gdb_72356                CC12OC=NC1C2C=O       2.47304    1.534460    1.217570   3.3249   69.99 -0.2452 -0.0261  0.2191  1053.3640  0.123646 -437.891574 -437.883589 -437.882645 -437.924338  29.380 -1629.020894 -1638.230844 -1647.120764 -1519.818013
72356    gdb_72357                OC12CC=CC1C2C=O       2.33012    1.494740    1.184520   2.6119   74.78 -0.2312 -0.0221  0.2092  1085.9956  0.135189 -421.825229 -421.817170 -421.816225 -421.857774  30.974 -1735.992981 -1746.045675 -1755.527964 -1620.275301
72357    gdb_72358                CC12CC=CC1C=CC2       2.32740    1.866480    1.417800   0.1450   87.04 -0.2327  0.0200  0.2527  1028.9317  0.184592 -349.984971 -349.977215 -349.976271 -350.016975  31.766 -2108.898989 -2122.697285 -2134.552185 -1966.611951
72358    gdb_72359                CC12CC=CC1N=CO2       2.39246    2.019950    1.489360   1.9191   75.30 -0.2448  0.0103  0.2551   947.7022  0.149572 -401.985779 -401.978457 -401.977513 -402.017440  29.119 -1824.468612 -1835.872333 -1845.948245 -1701.458651
72359    gdb_72360                CC12CN=CN1C=NC2       2.60724    1.881150    1.450320   1.1269   75.99 -0.2311  0.0058  0.2369   953.3430  0.150555 -398.153916 -398.146549 -398.145604 -398.185654  28.783 -1769.100983 -1780.475839 -1790.551123 -1645.779149
72360    gdb_72361                OC12CC=CC1C=CC2       2.39051    1.879630    1.430110   1.3465   80.06 -0.2355  0.0177  0.2532   986.6487  0.160705 -385.911107 -385.903510 -385.902566 -385.943159  30.765 -1926.215432 -1938.335768 -1949.004676 -1797.073452
72361    gdb_72362                CC12CC=CC1CC2=O       2.33052    1.673750    1.464160   2.5763   80.02 -0.2353 -0.0173  0.2180  1017.7858  0.159385 -385.918128 -385.910064 -385.909120 -385.950638  31.483 -1930.621172 -1942.448462 -1953.117370 -1801.766592
72362    gdb_72363                CC12CC=CC1NC2=O       2.42366    1.686500    1.457760   3.4132   76.29 -0.2411  0.0042  0.2454   995.3616  0.148751 -401.988563 -401.980645 -401.979701 -402.020776  30.745 -1826.215597 -1837.245323 -1847.321235 -1703.552021
72363    gdb_72364                CC12CC=CC1OC2=N       2.46321    1.711830    1.445870   2.6462   77.10 -0.2548 -0.0032  0.2515   995.5978  0.148720 -401.967254 -401.959494 -401.958550 -401.999328  30.306 -1812.844008 -1823.972880 -1834.048792 -1690.093208
72364    gdb_72365                CC12CC=CC1OC2=O       2.47972    1.715110    1.445670   4.2056   72.01 -0.2647 -0.0096  0.2551   977.3617  0.136720 -421.871487 -421.863861 -421.862917 -421.903507  29.281 -1765.020292 -1775.344698 -1784.827614 -1648.973170
72365    gdb_72366                CC12CN=CN1CC2=O       2.53501    1.685240    1.448370   1.7810   72.79 -0.2426 -0.0355  0.2071   973.6478  0.136368 -418.015903 -418.008071 -418.007127 -418.048348  29.560 -1694.767522 -1704.962033 -1714.444949 -1578.626901
72366    gdb_72367                CC12NC=NC1CC2=O       2.44374    1.736000    1.470630   1.5785   72.73 -0.2219 -0.0310  0.1909   967.2846  0.136192 -418.028898 -418.020885 -418.019941 -418.061518  30.413 -1702.922002 -1713.002934 -1722.485850 -1586.891195
72367    gdb_72368                CC12OC=NC1CC2=O       2.51894    1.760180    1.452330   1.8282   68.72 -0.2459 -0.0428  0.2031   950.4898  0.123909 -437.908364 -437.900630 -437.899686 -437.940838  28.994 -1639.556770 -1648.924225 -1657.814145 -1530.171911
72368    gdb_72369                NC12CC=CC1OC2=O       2.57457    1.716570    1.436610   4.4173   68.60 -0.2532 -0.0114  0.2418   954.6833  0.125714 -437.912957 -437.905389 -437.904445 -437.944972  28.982 -1642.438919 -1651.910540 -1660.800460 -1532.766034
72369    gdb_72370                OC12CC=CC1CC2=O       2.77169    1.622280    1.313520   2.1528   73.45 -0.2450 -0.0288  0.2162   997.2767  0.135387 -421.841010 -421.833020 -421.832076 -421.873654  30.534 -1745.895700 -1755.991693 -1765.474609 -1630.240144
72370    gdb_72371                OC12CC=CC1NC2=N       2.71823    1.649750    1.379940   2.7085   74.63 -0.2323  0.0094  0.2417   983.9248  0.136665 -418.006166 -417.998106 -417.997162 -418.038789  30.981 -1688.657467 -1698.708906 -1708.191822 -1572.628543
72371    gdb_72372                OC12CC=CC1NC2=O       2.61061    1.669770    1.417870   2.6725   69.39 -0.2482  0.0018  0.2499   960.6934  0.124758 -437.911297 -437.903408 -437.902464 -437.943750  29.848 -1641.397254 -1650.667445 -1659.557365 -1531.999218
72372    gdb_72373                OC12CC=CC1OC2=N       2.63879    1.709560    1.412700   1.5557   70.33 -0.2620 -0.0078  0.2542   958.4737  0.124724 -437.890592 -437.882843 -437.881899 -437.923035  29.358 -1628.404680 -1637.762722 -1646.652642 -1519.000369
72373    gdb_72374                OC12CC=CC1OC2=O       2.61757    1.713460    1.431590   3.1620   65.15 -0.2671 -0.0143  0.2528   938.2906  0.112741 -457.792681 -457.785122 -457.784177 -457.824920  28.307 -1579.235585 -1587.824301 -1596.120597 -1476.440826
72374    gdb_72375                CC12CC=CC1CC=C2       2.26495    1.891840    1.420010   0.1062   87.63 -0.2354  0.0277  0.2631  1033.4206  0.184552 -349.986974 -349.979136 -349.978192 -350.019112  31.862 -2110.155890 -2123.902729 -2135.757629 -1967.952938
72375    gdb_72376                CC12CC=CC1OC=N2       2.36381    2.027710    1.486260   1.5606   75.55 -0.2468  0.0056  0.2524   949.7315  0.149717 -401.984748 -401.977435 -401.976491 -402.016343  29.091 -1823.821651 -1835.231019 -1845.306931 -1700.770273
72376    gdb_72377                CC12OC=NC1CC=C2       2.37321    2.015700    1.490740   1.7897   75.84 -0.2447  0.0073  0.2520   951.0469  0.149591 -401.986867 -401.979494 -401.978550 -402.018527  29.186 -1825.151342 -1836.523060 -1846.598972 -1702.140753
72377    gdb_72378                OC12CC=CC1CC=C2       2.33943    1.900450    1.432660   1.2223   80.57 -0.2380  0.0184  0.2564   989.3977  0.160703 -385.912836 -385.905137 -385.904193 -385.944956  30.864 -1927.300395 -1939.356725 -1950.025633 -1798.201086
72378    gdb_72379               CC12CC=CC3C1CC23       2.67075    1.990540    1.337140   0.2702   87.22 -0.2281  0.0215  0.2497  1011.4005  0.185100 -349.922479 -349.915202 -349.914258 -349.953595  30.882 -2069.684697 -2083.783569 -2095.638469 -1926.840431
72379    gdb_72380               CC12CC=CC3C1CN23       2.75502    2.029200    1.371510   1.6075   83.76 -0.2188  0.0092  0.2280   979.9650  0.173189 -365.949645 -365.942370 -365.941426 -365.980913  30.290 -1938.127435 -1951.338382 -1962.600286 -1801.755924
72380    gdb_72381               CC12CC=CC3C1OC23       2.76583    1.988590    1.341070   1.9273   79.47 -0.2336  0.0095  0.2431   974.3546  0.160376 -385.839078 -385.831962 -385.831018 -385.870030  29.834 -1881.016586 -1893.438754 -1904.107662 -1751.184346
72381    gdb_72382               CC12NC=NC3C1OC23       2.85771    2.100600    1.404840   3.7117   71.55 -0.2236  0.0191  0.2427   909.7676  0.137229 -417.955167 -417.947910 -417.946966 -417.986509  28.916 -1656.655135 -1667.210464 -1676.693380 -1539.822372
72382    gdb_72383               CC12OC=NC3C1CC23       2.76628    2.165010    1.431230   2.1353   74.86 -0.2458  0.0167  0.2626   919.8031  0.150075 -401.921295 -401.914505 -401.913561 -401.952042  28.178 -1784.004322 -1795.741878 -1805.817790 -1660.420817
72383    gdb_72384               CC12OC=NC3C1NC23       2.82979    2.158440    1.432890   0.6763   71.43 -0.2322  0.0083  0.2404   900.3668  0.138519 -417.955711 -417.949044 -417.948100 -417.986353  27.441 -1656.996500 -1667.922060 -1677.404976 -1539.724481
72384    gdb_72385               CC12OC=NC3C1OC23       2.85361    2.162300    1.432170   1.5399   67.40 -0.2390  0.0024  0.2414   885.1286  0.125347 -437.832436 -437.825791 -437.824847 -437.863083  27.071 -1591.911267 -1601.962079 -1610.851999 -1481.379949
72385    gdb_72386               OC12CC=CC3C1CC23       2.77797    2.014610    1.368320   1.3296   79.95 -0.2334  0.0162  0.2496   957.3187  0.161453 -385.854519 -385.847587 -385.846643 -385.885216  29.683 -1890.705952 -1903.243582 -1913.912490 -1760.713698
72386    gdb_72387               OC12CC=CC3C1OC23       2.85484    2.032310    1.373600   1.6735   72.03 -0.2467  0.0047  0.2514   919.6374  0.137425 -421.771724 -421.765184 -421.764240 -421.802164  27.959 -1702.418112 -1713.423992 -1722.906908 -1585.379526
72387    gdb_72388               CC12CC=CC3CC1C23       2.58555    1.905860    1.372490   0.2737   86.20 -0.2300  0.0255  0.2555  1019.7449  0.185005 -349.942547 -349.935100 -349.934156 -349.973792  31.324 -2082.277547 -2096.269743 -2108.124643 -1939.514230
72388    gdb_72389               CC12CC=CC3OC1C23       2.71495    1.931640    1.405370   1.7569   78.72 -0.2177  0.0064  0.2240   972.2627  0.160633 -385.859851 -385.852593 -385.851649 -385.891015  29.972 -1894.051830 -1906.384892 -1917.053800 -1764.352623
72389    gdb_72390               CC12OC=NC3CC1C23       2.77853    2.027850    1.471000   2.2408   74.44 -0.2412  0.0206  0.2619   927.4905  0.149811 -401.934337 -401.927329 -401.926385 -401.965295  28.654 -1792.188294 -1803.789053 -1813.864965 -1668.737194
72390    gdb_72391               OC12CC=CC3CC1C23       2.61021    1.942250    1.381950   1.2624   78.96 -0.2334  0.0221  0.2554   971.9770  0.161155 -385.865615 -385.858386 -385.857442 -385.896725  30.285 -1897.668792 -1910.020052 -1920.688960 -1767.935699
72391    gdb_72392               OC12CC=CC3OC1C23       2.73420    1.969900    1.416470   0.9739   71.41 -0.2180  0.0015  0.2195   924.3724  0.136899 -421.781635 -421.774650 -421.773706 -421.812582  28.849 -1708.637354 -1719.363992 -1728.846908 -1591.916914
72392    gdb_72393             CC12CC(O)(CO1)C=C2       3.16349    1.505960    1.403580   1.3046   75.12 -0.2393  0.0070  0.2463  1008.6916  0.159093 -423.026056 -423.018128 -423.017184 -423.057638  32.529 -1861.671111 -1873.583114 -1884.252022 -1731.978178
72393    gdb_72394             CC12CCC(C)(C1)C=C2       2.97711    1.440840    1.349820   0.1845   89.65 -0.2316  0.0246  0.2562  1114.8791  0.207135 -351.181677 -351.173307 -351.172363 -351.213569  34.963 -2231.991155 -2247.181265 -2260.222157 -2076.262874
72394    gdb_72395             CC12CCC(C)(O1)C=C2       2.90126    1.536950    1.459960   1.3491   82.25 -0.2409  0.0165  0.2574  1047.4777  0.182726 -387.110592 -387.102373 -387.101429 -387.142457  33.742 -2051.051445 -2064.558576 -2076.413476 -1908.421159
72395    gdb_72396             CC12CCC(O)(C1)C=C2       3.00942    1.459990    1.366890   1.4697   81.98 -0.2375  0.0202  0.2577  1061.9532  0.183441 -387.105921 -387.097771 -387.096827 -387.137653  33.892 -2048.120350 -2061.670779 -2073.525679 -1905.406606
72396    gdb_72397             CC12COC(C)(C1)C=C2       3.13264    1.485520    1.385370   1.4106   82.62 -0.2343  0.0127  0.2470  1061.1912  0.182801 -387.103504 -387.095341 -387.094397 -387.135271  33.618 -2046.603661 -2060.145932 -2072.000833 -1903.911879
72397    gdb_72398             CC12COC(C)(O1)C=C2       3.06405    1.578450    1.497220   1.4729   75.10 -0.2409  0.0052  0.2461   996.0630  0.158478 -423.035197 -423.027204 -423.026260 -423.066933  32.310 -1867.407171 -1879.278386 -1889.947294 -1737.810874
72398    gdb_72399             OC12CCC(O)(C1)C=C2       3.04376    1.479820    1.384560   2.8074   74.45 -0.2439  0.0156  0.2595  1009.4073  0.159642 -423.030010 -423.022046 -423.021102 -423.061635  32.859 -1864.152281 -1876.041694 -1886.710603 -1734.486332
72399    gdb_72400              CC12CC(O)(CO1)CO2       3.12178    1.510260    1.385300   1.4610   70.15 -0.2465  0.0526  0.2991  1009.2558  0.159311 -460.174003 -460.166004 -460.165060 -460.205827  32.171 -1817.833332 -1829.700155 -1840.369063 -1688.036233
72400    gdb_72401              CC12CCC(C)(C1)OC2       2.92452    1.446390    1.336040   1.4996   84.61 -0.2335  0.0779  0.3114  1114.7313  0.206996 -388.323360 -388.314853 -388.313909 -388.355535  34.865 -2184.222660 -2199.326174 -2212.367066 -2028.415940
72401    gdb_72402              CC12CCC(C)(CC1)C2       2.78958    1.400550    1.302600   0.0056   91.41 -0.2781  0.0737  0.3518  1169.4717  0.231348 -352.398799 -352.390136 -352.389192 -352.431050  36.142 -2367.894544 -2384.677900 -2398.904784 -2199.020577
72402    gdb_72403              CC12CCC(C)(CC1)O2       2.71931    1.495440    1.404350   1.2289   84.19 -0.2474  0.0750  0.3224  1101.5040  0.207169 -388.331833 -388.323314 -388.322370 -388.364116  34.882 -2189.539543 -2204.635527 -2217.676419 -2033.800595
72403    gdb_72404              CC12CCC(C)(OC1)O2       2.86070    1.541480    1.438330   1.4971   77.19 -0.2455  0.0807  0.3263  1048.7006  0.182955 -424.260081 -424.251748 -424.250804 -424.292264  33.428 -2008.181285 -2021.616252 -2033.471152 -1865.494523
72404    gdb_72405              CC12CCC(O)(CC1)C2       2.82044    1.418450    1.317900   1.3327   83.90 -0.2508  0.0727  0.3235  1116.3795  0.207744 -388.324175 -388.315740 -388.314795 -388.356248  35.067 -2184.734079 -2199.882774 -2212.923039 -2028.863354
72405    gdb_72406              CC12CCC(O)(CO1)C2       2.95531    1.464730    1.352150   1.4443   77.19 -0.2380  0.0645  0.3025  1062.2341  0.183382 -424.246824 -424.238569 -424.237625 -424.278787  33.757 -1999.862398 -2013.346311 -2025.201211 -1857.037584
72406    gdb_72407              CC12COC(C)(C1)OC2       3.09313    1.490010    1.368430   2.3022   77.42 -0.2420  0.0778  0.3198  1061.3628  0.183022 -424.252618 -424.244364 -424.243420 -424.284664  33.263 -2003.498185 -2016.982726 -2028.837626 -1860.725455
72407    gdb_72408              CC12COC(C)(CO1)C2       3.07672    1.484750    1.372180   1.4024   77.80 -0.2369  0.0872  0.3241  1061.8051  0.182714 -424.245615 -424.237307 -424.236362 -424.277671  33.513 -1999.103739 -2012.554395 -2024.408667 -1856.337284
72408    gdb_72409              OC12CCC(O)(CC1)C2       2.85212    1.436990    1.334100   2.6348   76.53 -0.2492  0.0703  0.3194  1063.5409  0.184109 -424.249363 -424.241154 -424.240210 -424.281260  33.984 -2001.455643 -2014.968422 -2026.823322 -1858.589414
72409    gdb_72410             CC12CC(=O)C(CO1)O2       3.00058    1.628280    1.372280   1.5097   67.22 -0.2432 -0.0262  0.2170   972.8212  0.135968 -458.993958 -458.986491 -458.985547 -459.025679  29.373 -1705.196094 -1715.619646 -1725.102562 -1588.705323
72410    gdb_72411             CC12CC(CO1)C(=N)O2       2.82848    1.725370    1.412750   2.5932   72.42 -0.2581  0.0273  0.2854   975.6184  0.149466 -439.120282 -439.112946 -439.112002 -439.151709  29.587 -1772.194603 -1783.588911 -1793.664823 -1648.781780
72411    gdb_72412             CC12CC(CO1)C(=O)C2       2.87452    1.579280    1.336050   2.4529   74.57 -0.2391 -0.0157  0.2234  1021.2244  0.160155 -423.065698 -423.058047 -423.057103 -423.097453  30.799 -1886.546823 -1898.632646 -1909.301554 -1756.962449
72412    gdb_72413             CC12CC(CO1)C(=O)O2       2.84075    1.728240    1.417620   3.9699   67.24 -0.2656  0.0094  0.2750   955.8265  0.137287 -459.021170 -459.013980 -459.013036 -459.052514  28.650 -1722.271869 -1732.869241 -1742.352157 -1605.544527
72413    gdb_72414             CC12CCC(C1)C(=N)O2       2.64386    1.703600    1.375660   3.3083   79.53 -0.2493  0.0367  0.2860  1026.3182  0.173510 -403.193902 -403.186284 -403.185340 -403.225518  31.175 -1954.725048 -1967.720132 -1978.982036 -1818.315887
72414    gdb_72415             CC12CCC(C1)C(=O)C2       2.70137    1.558840    1.300350   3.0377   81.28 -0.2301 -0.0073  0.2229  1072.3895  0.184458 -387.143822 -387.135958 -387.135013 -387.175738  32.158 -2071.903569 -2085.633466 -2097.487738 -1929.305286
72415    gdb_72416             CC12CCC(C1)C(=O)N2       2.69851    1.633820    1.349000   3.9608   78.12 -0.2307  0.0344  0.2651  1034.2947  0.173821 -403.212887 -403.205233 -403.204289 -403.244466  31.446 -1966.638306 -1979.610800 -1990.872704 -1830.205927
72416    gdb_72417             CC12CCC(C1)C(=O)O2       2.65816    1.705930    1.381550   4.4641   74.25 -0.2560  0.0198  0.2758  1006.0151  0.161350 -423.095796 -423.088322 -423.087378 -423.127336  30.219 -1905.433589 -1917.630481 -1928.299389 -1775.714301
72417    gdb_72418             CC12CCC(O1)C(=N)O2       2.75568    1.754740    1.409820   2.8481   71.94 -0.2600  0.0259  0.2859   979.0027  0.149424 -439.122529 -439.115135 -439.114191 -439.154038  29.712 -1773.604615 -1784.962528 -1795.038440 -1650.243248
72418    gdb_72419             CC12CCC(O1)C(=O)C2       2.79842    1.611180    1.335040   2.7643   74.09 -0.2314 -0.0170  0.2144  1023.3458  0.160210 -423.069268 -423.061565 -423.060621 -423.101172  30.860 -1888.787030 -1900.840223 -1911.509131 -1759.296155
72419    gdb_72420             CC12CCC(O1)C(=O)O2       2.76745    1.758600    1.416190   3.8267   66.80 -0.2594  0.0082  0.2677   958.6726  0.137163 -459.023175 -459.015910 -459.014966 -459.054628  28.800 -1723.530025 -1734.080333 -1743.563249 -1606.871081
72420    gdb_72421             CC12CNC(C1)C(=N)O2       2.71624    1.716780    1.394570   2.7922   76.36 -0.2275  0.0309  0.2584   999.1380  0.162198 -419.231277 -419.223760 -419.222816 -419.262816  30.517 -1829.574026 -1841.743308 -1852.412216 -1699.493920
72421    gdb_72422             CC12CNC(C1)C(=O)O2       2.72973    1.719340    1.400930   3.6423   71.10 -0.2306  0.0138  0.2444   978.8988  0.149996 -439.132553 -439.125173 -439.124228 -439.164026  29.591 -1779.894766 -1791.261464 -1801.336748 -1656.510808
72422    gdb_72423             CC12COC(C1)C(=N)O2       2.74039    1.736260    1.398810   3.7550   72.83 -0.2516  0.0212  0.2728   981.4929  0.149264 -439.107316 -439.099920 -439.098976 -439.138785  29.718 -1764.058321 -1775.414979 -1785.490891 -1640.671854
72423    gdb_72424             CC12COC(C1)C(=O)C2       2.82005    1.582990    1.325460   3.7282   74.55 -0.2274 -0.0183  0.2091  1026.2738  0.160302 -423.058928 -423.051273 -423.050329 -423.090691  30.718 -1882.298587 -1894.381900 -1905.050808 -1752.719233
72424    gdb_72425             CC12COC(C1)C(=O)N2       2.79959    1.664440    1.371850   4.5543   71.39 -0.2298  0.0197  0.2495   989.5808  0.149588 -439.126218 -439.118784 -439.117840 -439.157645  30.019 -1775.919496 -1787.252309 -1797.328221 -1652.506673
72425    gdb_72426             CC12COC(C1)C(=O)O2       2.75292    1.738450    1.404930   4.5761   67.51 -0.2498  0.0038  0.2536   961.5765  0.137064 -459.008026 -459.000761 -458.999817 -459.039438  28.802 -1714.023891 -1724.574200 -1734.057116 -1597.339220
72426    gdb_72427             CC12COC(O1)C(=O)C2       2.92652    1.640570    1.362320   3.4973   67.30 -0.2356 -0.0235  0.2121   976.9999  0.136293 -458.990245 -458.982807 -458.981863 -459.021925  29.229 -1702.866153 -1713.307903 -1722.790819 -1586.349655
72427    gdb_72428             OC12CCC(C1)C(=O)C2       2.74376    1.574520    1.315700   2.5446   73.93 -0.2351 -0.0124  0.2228  1021.2272  0.160913 -423.068550 -423.060956 -423.060012 -423.100240  31.012 -1888.336478 -1900.458070 -1911.126978 -1758.711317
72428    gdb_72429             OC12COC(C1)C(=O)C2       2.86009    1.601060    1.341070   2.8373   67.36 -0.2342 -0.0246  0.2096   975.5803  0.136688 -458.981611 -458.974233 -458.973289 -459.013134  29.576 -1697.448241 -1707.927641 -1717.410557 -1580.833223
72429    gdb_72430              CC12CC(CO1)C1CC21       2.47607    1.952110    1.643950   1.4871   80.48 -0.2392  0.0865  0.3256   955.9686  0.185262 -387.085459 -387.078326 -387.077382 -387.116283  30.828 -2035.280261 -2049.468867 -2061.323767 -1891.996738
72430    gdb_72431              CC12CC(CO1)C1NC21       2.54800    1.948270    1.658580   2.7086   77.25 -0.2292  0.0742  0.3034   934.4482  0.173569 -403.123723 -403.116673 -403.115729 -403.154531  30.122 -1910.687094 -1924.038603 -1935.300507 -1773.770905
72431    gdb_72432              CC12CC(CO1)C1OC21       2.58830    1.957300    1.676370   2.6987   73.16 -0.2397  0.0799  0.3196   913.8643  0.160812 -423.007395 -423.000423 -422.999479 -423.038184  29.376 -1849.961165 -1862.473067 -1873.141975 -1719.770618
72432    gdb_72433              CC12CC(CO1)N1CC21       2.56184    1.963280    1.671560   0.7348   77.16 -0.2226  0.0885  0.3111   929.4119  0.173442 -403.122656 -403.115642 -403.114698 -403.153418  29.969 -1910.017542 -1923.391641 -1934.653545 -1773.072488
72433    gdb_72434              CC12CCC(C1)C1CC21       2.23892    2.075710    1.462050   0.1432   87.47 -0.2565  0.0864  0.3429  1024.1863  0.209605 -351.168774 -351.161341 -351.160397 -351.199863  32.275 -2223.894406 -2239.672492 -2252.713384 -2067.662235
72434    gdb_72435              CC12CCC(C1)C1OC21       2.29768    2.110050    1.489930   1.8697   79.85 -0.2521  0.0862  0.3383   978.4569  0.185316 -387.095722 -387.088468 -387.087524 -387.126749  30.811 -2041.720386 -2055.833063 -2067.687963 -1898.564248
72435    gdb_72436              CC12CCC(C1)N1CC21       2.32466    2.080390    1.490940   1.4372   84.07 -0.2257  0.0853  0.3111   995.7477  0.197758 -367.206627 -367.199301 -367.198357 -367.237660  31.487 -2099.043333 -2113.999382 -2126.447278 -1949.153396
72436    gdb_72437              CC12CCC(O1)C1CC21       2.31787    2.177870    1.515190   1.4499   80.35 -0.2552  0.0838  0.3390   971.4142  0.185311 -387.101795 -387.094516 -387.093572 -387.132851  30.947 -2045.531248 -2059.628238 -2071.483138 -1902.393307
72437    gdb_72438              CC12CCC(O1)C1NC21       2.33645    2.203590    1.528900   2.8197   76.99 -0.2302  0.0765  0.3066   949.2904  0.173690 -403.136563 -403.129397 -403.128453 -403.167561  30.208 -1918.744309 -1932.023027 -1943.284931 -1781.947347
72438    gdb_72439              CC12CCC(O1)C1OC21       2.35472    2.217860    1.540660   2.7395   72.89 -0.2500  0.0861  0.3361   929.5631  0.160923 -423.020058 -423.012966 -423.012022 -423.051061  29.444 -1857.907312 -1870.343913 -1881.012821 -1727.851052
72439    gdb_72440              CC12COC(C1)C1CC21       2.31365    2.111140    1.489830   1.5679   80.29 -0.2363  0.0848  0.3212   977.7680  0.185396 -387.087522 -387.080297 -387.079353 -387.118497  30.870 -2036.574812 -2050.705687 -2062.560587 -1893.386043
72440    gdb_72441              CC12COC(C1)C1CN21       2.31857    2.227630    1.544430   1.8894   77.06 -0.2358  0.0858  0.3216   941.0846  0.173582 -403.125902 -403.118806 -403.117861 -403.156789  30.070 -1912.054436 -1925.377080 -1936.638356 -1775.187820
72441    gdb_72442              CC12COC(C1)C1NC21       2.34626    2.141640    1.508480   1.5435   76.77 -0.2338  0.0775  0.3112   951.8083  0.173947 -403.129139 -403.122025 -403.121080 -403.160066  30.088 -1914.085683 -1927.397031 -1938.658308 -1777.244167
72442    gdb_72443              CC12COC(C1)C1OC21       2.36954    2.151380    1.518840   1.2568   72.67 -0.2451  0.0827  0.3279   932.3290  0.161206 -423.012356 -423.005333 -423.004388 -423.043251  29.334 -1853.074238 -1865.554137 -1876.222417 -1722.950206
72443    gdb_72444              CC12COC(O1)C1CC21       2.39696    2.223030    1.546190   1.8580   73.03 -0.2478  0.0843  0.3321   924.7799  0.161347 -423.024541 -423.017538 -423.016594 -423.055416  29.320 -1860.720435 -1873.212884 -1883.881792 -1730.583853
72444    gdb_72445              CC12COC(O1)C1NC21       2.41775    2.248210    1.560220   2.6524   69.62 -0.2388  0.0735  0.3123   902.9016  0.149688 -439.058594 -439.051688 -439.050744 -439.089438  28.600 -1733.484827 -1745.148965 -1755.224877 -1609.706167
72445    gdb_72446              CC12COC(O1)C1OC21       2.43524    2.263130    1.571500   2.1120   65.53 -0.2555  0.0825  0.3380   883.6899  0.136883 -458.940729 -458.933904 -458.932960 -458.971555  27.857 -1671.794418 -1682.620830 -1692.103746 -1554.742026
72446    gdb_72447              CC12OCC(O1)C1CC21       2.49416    2.174690    1.564100   1.4677   73.32 -0.2465  0.0891  0.3356   920.8806  0.161113 -423.026995 -423.019960 -423.019016 -423.057901  29.442 -1862.260342 -1874.732711 -1885.401619 -1732.143213
72447    gdb_72448              CC12OCC(O1)C1NC21       2.51584    2.197440    1.578300   2.4064   69.94 -0.2380  0.0756  0.3136   899.1186  0.149508 -439.061174 -439.054252 -439.053307 -439.092029  28.698 -1735.103801 -1746.757898 -1756.833182 -1611.332043
72448    gdb_72449              CC12OCC(O1)C1OC21       2.53512    2.210230    1.589190   1.7992   65.85 -0.2548  0.0863  0.3411   880.0248  0.136741 -458.943533 -458.936702 -458.935758 -458.974358  27.933 -1673.553953 -1684.376601 -1693.859517 -1556.500934
72449    gdb_72450              OC12CCC(C1)C1CC21       2.26776    2.115490    1.482450   1.4300   80.11 -0.2445  0.0747  0.3191   975.5803  0.186093 -387.093439 -387.086293 -387.085349 -387.124284  31.081 -2040.287783 -2054.468231 -2066.323131 -1897.017438
72450    gdb_72451              OC12CCC(C1)C1NC21       2.31245    2.130750    1.498570   1.7033   76.39 -0.2274  0.0809  0.3083   949.8585  0.174739 -403.136832 -403.129842 -403.128898 -403.167577  30.247 -1918.913109 -1932.302269 -1943.564173 -1781.957388
72451    gdb_72452              OC12CCC(C1)C1OC21       2.32422    2.154440    1.510860   2.9475   72.49 -0.2533  0.0694  0.3227   930.1724  0.161686 -423.019469 -423.012490 -423.011546 -423.050268  29.637 -1857.537709 -1870.045218 -1880.714126 -1727.353437
72452    gdb_72453              OC12CCC(C1)N1CC21       2.35263    2.122150    1.512270   1.9350   76.77 -0.2276  0.0689  0.2965   947.2353  0.174206 -403.130016 -403.122972 -403.122028 -403.160807  30.313 -1914.636008 -1927.991282 -1939.253186 -1777.709152
72453    gdb_72454              OC12COC(C1)C1CC21       2.34038    2.154870    1.512220   0.8571   73.08 -0.2427  0.0659  0.3087   929.1250  0.161763 -423.010874 -423.003941 -423.002997 -423.041589  29.694 -1852.144269 -1864.680644 -1875.349552 -1721.907286
72454    gdb_72455              OC12COC(C1)C1NC21       2.38956    2.169160    1.528540   2.0859   69.34 -0.2378  0.0711  0.3088   903.8260  0.150621 -439.053252 -439.046497 -439.045553 -439.083846  28.779 -1730.132674 -1741.891565 -1751.967477 -1606.197137
72455    gdb_72456              OC12COC(C1)C1OC21       2.39374    2.199040    1.541580   1.6053   65.45 -0.2515  0.0591  0.3106   884.1910  0.137441 -458.934735 -458.927990 -458.927046 -458.965379  28.205 -1668.033129 -1678.909742 -1688.392658 -1550.866531
72456    gdb_72457               CC12CC(CO1)C=CC2       2.54806    1.859860    1.463890   1.3001   82.36 -0.2332  0.0236  0.2568  1000.4740  0.184938 -387.119428 -387.111831 -387.110887 -387.150826  31.615 -2056.596114 -2070.493556 -2082.348456 -1913.672782
72457    gdb_72458               CC12CC(CO1)N=CO2       2.72374    1.963850    1.554790   1.9098   70.65 -0.2505  0.0186  0.2691   915.1557  0.150000 -439.117685 -439.110584 -439.109640 -439.148760  28.848 -1770.564962 -1782.106735 -1792.182647 -1646.931256
72458    gdb_72459               CC12CC=CC(CO1)O2       2.61904    1.952190    1.518980   0.9759   75.12 -0.2407  0.0145  0.2552   948.5993  0.160713 -423.049221 -423.041822 -423.040878 -423.080527  30.222 -1876.207357 -1888.451312 -1899.120220 -1746.341232
72459    gdb_72460               CC12CCC(C1)C=CC2       2.42085    1.802510    1.411380   0.1574   88.98 -0.2325  0.0295  0.2620  1055.9735  0.209254 -351.193073 -351.185287 -351.184343 -351.224594  32.961 -2239.142247 -2254.698823 -2267.739715 -2083.181160
72460    gdb_72461               CC12CCC(C1)N=CO2       2.58943    1.887620    1.500550   2.2904   77.60 -0.2420  0.0279  0.2699   970.0442  0.174005 -403.187980 -403.180571 -403.179627 -403.219320  30.464 -1951.008940 -1964.135173 -1975.397077 -1814.426586
72461    gdb_72462               CC12CCC(O1)C=CC2       2.46873    1.904040    1.467310   1.3261   81.85 -0.2367  0.0223  0.2590  1001.8170  0.184963 -387.120881 -387.113270 -387.112326 -387.152341  31.666 -2057.507885 -2071.396541 -2083.251441 -1914.623458
72462    gdb_72463               CC12COC(C1)C=CC2       2.50354    1.851780    1.439390   1.7144   81.60 -0.2335  0.0147  0.2481  1006.8877  0.185287 -387.112774 -387.105213 -387.104269 -387.144182  31.423 -2052.420669 -2066.340701 -2078.195601 -1909.503612
72463    gdb_72464               CC12COC(O1)C=CC2       2.55756    1.958370    1.498940   1.8615   74.32 -0.2409  0.0088  0.2498   952.8844  0.161041 -423.044010 -423.036658 -423.035714 -423.075299  30.035 -1872.937407 -1885.210856 -1895.879764 -1743.060615
72464    gdb_72465               OC12CCC(C1)C=CC2       2.44464    1.835650    1.431570   1.2948   81.69 -0.2374  0.0245  0.2619  1005.5994  0.185588 -387.120352 -387.112793 -387.111849 -387.151709  31.877 -2057.175932 -2071.097220 -2082.952120 -1914.226872
72465    gdb_72466               OC12COC(C1)C=CC2       2.52631    1.887310    1.460460   1.9187   74.40 -0.2381  0.0089  0.2470   956.9141  0.161555 -423.038027 -423.030696 -423.029752 -423.069246  30.349 -1869.183021 -1881.469647 -1892.138555 -1739.262303
72466    gdb_72467               CC12CC(CO1)CC=C2       2.60591    1.795940    1.457810   1.5758   82.32 -0.2321  0.0170  0.2491  1008.9558  0.184959 -387.117211 -387.109586 -387.108642 -387.148683  31.613 -2055.204927 -2069.084798 -2080.939698 -1912.328030
72467    gdb_72468               CC12CCC(C1)CC=C2       2.47851    1.744620    1.411620   0.2369   89.36 -0.2322  0.0293  0.2615  1063.3067  0.209153 -351.193456 -351.185606 -351.184662 -351.225079  33.045 -2239.382583 -2254.898998 -2267.939890 -2083.485502
72468    gdb_72469               CC12CCC(C1)OC=N2       2.62283    1.844470    1.490900   2.0272   77.69 -0.2427  0.0268  0.2695   975.4381  0.173987 -403.186370 -403.178965 -403.178020 -403.217720  30.465 -1949.998650 -1963.127394 -1974.388670 -1813.422571
72469    gdb_72470               CC12CCC(CC=C1)O2       2.52749    1.832270    1.477120   1.2762   82.23 -0.2367  0.0223  0.2590  1007.8772  0.184986 -387.121152 -387.113500 -387.112556 -387.152669  31.706 -2057.677940 -2071.540868 -2083.395768 -1914.829281
72470    gdb_72471               CC12COC(C1)CC=C2       2.58335    1.795610    1.441890   1.4272   82.52 -0.2342  0.0225  0.2566  1012.4887  0.185104 -387.116319 -387.108725 -387.107780 -387.147715  31.537 -2054.645189 -2068.544513 -2080.398785 -1911.720601
72471    gdb_72472               CC12COC(C1)OC=N2       2.73850    1.898380    1.525470   1.7601   70.41 -0.2531  0.0160  0.2691   925.7987  0.150195 -439.113170 -439.106083 -439.105139 -439.144244  28.770 -1767.731759 -1779.282317 -1789.358229 -1644.097425
72472    gdb_72473               CC12COC(CC=C1)O2       2.63778    1.889100    1.506620   1.3158   75.34 -0.2415  0.0139  0.2554   958.3790  0.160931 -423.047036 -423.039646 -423.038702 -423.078344  30.114 -1874.836250 -1887.085853 -1897.754761 -1744.971380
72473    gdb_72474               CC12OCC(CC=C1)O2       2.68391    1.871340    1.524640   1.5300   75.01 -0.2394  0.0111  0.2505   955.2608  0.160834 -423.047636 -423.040235 -423.039291 -423.078968  30.179 -1875.212755 -1887.455456 -1898.124364 -1745.362945
72474    gdb_72475               OC12CCC(C1)CC=C2       2.50034    1.774040    1.428890   1.3810   81.75 -0.2369  0.0244  0.2613  1013.5635  0.185391 -387.118885 -387.111237 -387.110293 -387.150374  32.018 -2056.255377 -2070.120816 -2081.975716 -1913.389148
72475    gdb_72476               OC12COC(C1)CC=C2       2.60512    1.826640    1.460290   1.3169   75.02 -0.2389  0.0162  0.2551   962.9997  0.161308 -423.039764 -423.032384 -423.031440 -423.070999  30.507 -1870.273004 -1882.528883 -1893.197791 -1740.362326
72476    gdb_72477                CC12CC(CO1)CCC2       2.47523    1.738150    1.438890   1.4382   83.93 -0.2364  0.0777  0.3140  1053.2282  0.208927 -388.327697 -388.319792 -388.318848 -388.359340  33.063 -2186.944166 -2202.425441 -2215.466333 -2030.803612
72477    gdb_72478                CC12CC(CO1)CCO2       2.54945    1.832480    1.504240   2.0755   76.96 -0.2469  0.0800  0.3269   992.8420  0.185027 -424.256530 -424.248931 -424.247987 -424.287933  31.497 -2005.953000 -2019.848560 -2031.703460 -1862.776782
72478    gdb_72479                CC12CC(CO1)COC2       2.55949    1.783820    1.484690   2.0725   77.28 -0.2369  0.0800  0.3169  1000.2989  0.184977 -424.243572 -424.235906 -424.234962 -424.275089  31.420 -1997.821739 -2011.675255 -2023.530155 -1854.717056
72479    gdb_72480                CC12CC(CO1)OCC2       2.60093    1.756010    1.473990   0.8586   77.06 -0.2405  0.0812  0.3217  1001.9962  0.184904 -424.246034 -424.238407 -424.237462 -424.277465  31.590 -1999.366666 -2013.244655 -2025.098927 -1856.208018
72480    gdb_72481                CC12CCC(C1)CCC2       2.36776    1.673210    1.389100   0.0864   90.63 -0.2835  0.0745  0.3580  1110.1236  0.233185 -352.401105 -352.393051 -352.392106 -352.432782  34.404 -2369.341580 -2386.507088 -2400.733345 -2200.107422
72481    gdb_72482                CC12CCC(C1)CCO2       2.43060    1.758110    1.450600   1.2650   83.91 -0.2367  0.0757  0.3124  1049.8699  0.209042 -388.323651 -388.315836 -388.314892 -388.355145  33.045 -2184.405265 -2199.943015 -2212.983907 -2028.171211
72482    gdb_72483                CC12CCC(C1)COC2       2.44077    1.731660    1.440580   1.2548   83.93 -0.2443  0.0781  0.3224  1052.7475  0.209189 -388.320217 -388.312345 -388.311400 -388.351870  32.821 -2182.250399 -2197.752381 -2210.792646 -2026.116119
72483    gdb_72484                CC12CCC(C1)OCC2       2.48485    1.695150    1.422580   1.3295   83.75 -0.2383  0.0754  0.3137  1057.5392  0.209139 -388.320916 -388.313122 -388.312178 -388.352403  32.952 -2182.689028 -2198.239956 -2211.280848 -2026.450582
72484    gdb_72485                CC12CCC(C1)OCO2       2.55150    1.788380    1.490860   1.8344   76.69 -0.2522  0.0769  0.3291   996.7758  0.185236 -424.248882 -424.241377 -424.240433 -424.280142  31.441 -2001.153811 -2015.108357 -2026.963257 -1857.887859
72485    gdb_72486                CC12CCC(CCC1)O2       2.41582    1.753980    1.445840   1.3115   83.60 -0.2370  0.0762  0.3132  1055.4879  0.209144 -388.331485 -388.323609 -388.322665 -388.363118  33.056 -2189.321170 -2204.820642 -2217.861535 -2033.174341
72486    gdb_72487                CC12CCC(CCO1)O2       2.48074    1.848220    1.512490   1.8698   76.52 -0.2468  0.0780  0.3248   995.5726  0.185122 -424.258519 -424.250922 -424.249978 -424.289948  31.534 -2007.201116 -2021.097930 -2032.952830 -1864.041212
72487    gdb_72488                CC12CCC(COC1)O2       2.49197    1.812090    1.496210   0.6861   76.95 -0.2302  0.0840  0.3143  1000.1138  0.185062 -424.248530 -424.240819 -424.239875 -424.280172  31.508 -2000.932928 -2014.758207 -2026.613107 -1857.906684
72488    gdb_72489                CC12CCC(O1)OCC2       2.54623    1.779620    1.482940   2.0932   76.37 -0.2493  0.0772  0.3265  1002.7801  0.185319 -424.256565 -424.248992 -424.248048 -424.287983  31.417 -2005.974963 -2019.886838 -2031.741738 -1862.808157
72489    gdb_72490                CC12CCCC(CO1)O2       2.54602    1.812460    1.494860   1.2712   76.80 -0.2453  0.0832  0.3285  1000.5347  0.184888 -424.260676 -424.252979 -424.252035 -424.292232  31.621 -2008.554653 -2022.388716 -2034.243616 -1865.474443
72490    gdb_72491                CC12COC(C1)CCC2       2.47934    1.708130    1.419300   1.5376   83.69 -0.2377  0.0763  0.3140  1059.7707  0.209090 -388.324300 -388.316395 -388.315451 -388.355952  32.980 -2184.812518 -2200.293793 -2213.334685 -2028.677611
72491    gdb_72492                CC12COC(C1)CCO2       2.53628    1.798550    1.481670   0.8362   76.98 -0.2395  0.0817  0.3212  1000.4582  0.184936 -424.245518 -424.237867 -424.236923 -424.276979  31.609 -1999.042871 -2012.905800 -2024.760700 -1855.903048
72492    gdb_72493                CC12COC(C1)COC2       2.52354    1.782490    1.462660   2.1570   77.02 -0.2385  0.0778  0.3163  1005.4576  0.185103 -424.240120 -424.232459 -424.231515 -424.271638  31.338 -1995.655578 -2009.512231 -2021.367131 -1852.551523
72493    gdb_72494                CC12COC(C1)OCC2       2.61001    1.734660    1.456390   2.3613   76.53 -0.2491  0.0759  0.3250  1006.8032  0.185428 -424.250980 -424.243417 -424.242473 -424.282364  31.285 -2002.470325 -2016.388475 -2028.243375 -1859.282184
72494    gdb_72495                CC12COC(CCC1)O2       2.53500    1.792360    1.477880   1.5679   76.62 -0.2455  0.0808  0.3263  1005.6128  0.185071 -424.258170 -424.250494 -424.249550 -424.289716  31.502 -2006.982115 -2020.829356 -2032.684256 -1863.895630
72495    gdb_72496                CC12COC(COC1)O2       2.58127    1.868360    1.520010   1.3868   69.93 -0.2408  0.0846  0.3254   953.1380  0.161019 -460.171794 -460.164341 -460.163397 -460.203228  29.897 -1816.447165 -1828.656607 -1839.325515 -1686.405337
72496    gdb_72497                CC12COCC(CO1)O2       2.63561    1.855520    1.540440   0.9879   70.15 -0.2403  0.0885  0.3288   949.2686  0.160844 -460.174485 -460.166995 -460.166050 -460.205971  30.015 -1818.135791 -1830.322016 -1840.990297 -1688.126594
72497    gdb_72498                OC12CCC(C1)CCC2       2.38789    1.701150    1.407850   1.3965   83.28 -0.2530  0.0726  0.3256  1059.0813  0.209547 -388.328675 -388.320839 -388.319895 -388.360194  33.328 -2187.557870 -2203.082443 -2216.123335 -2031.339504
72498    gdb_72499                OC12CCC(C1)COC2       2.46157    1.760040    1.459800   0.6209   76.60 -0.2430  0.0706  0.3136  1002.6319  0.185610 -424.246107 -424.238502 -424.237557 -424.277536  31.690 -1999.412474 -2013.304268 -2025.158541 -1856.252571
72499    gdb_72500                OC12CCC(C1)OCC2       2.50916    1.722500    1.442320   1.7377   76.48 -0.2436  0.0727  0.3164  1006.6464  0.185522 -424.247819 -424.240265 -424.239321 -424.279124  31.844 -2000.486769 -2014.410567 -2026.265467 -1857.249055
72500    gdb_72501                OC12COC(C1)CCC2       2.49824    1.737600    1.438460   1.6782   76.42 -0.2422  0.0683  0.3105  1009.1910  0.185412 -424.249857 -424.242184 -424.241240 -424.281330  31.899 -2001.765633 -2015.614756 -2027.469656 -1858.633340
72501    gdb_72502                OC12COC(C1)COC2       2.54291    1.813560    1.482710   1.1074   69.78 -0.2428  0.0570  0.2999   955.6744  0.161457 -460.163908 -460.156528 -460.155584 -460.195174  30.199 -1811.498629 -1823.753880 -1834.422788 -1681.351380
72502    gdb_72503                OC12COC(C1)OCC2       2.63346    1.764040    1.476540   2.2081   69.38 -0.2535  0.0633  0.3168   956.3820  0.161755 -460.175809 -460.168491 -460.167546 -460.206999  30.180 -1818.966613 -1831.260770 -1841.929050 -1688.771674
72503    gdb_72504              CC12CCC(C=C1)C2=O       2.25821    1.862800    1.661320   2.6544   79.19 -0.2344  0.0004  0.2348   960.8889  0.160587 -385.924264 -385.916472 -385.915528 -385.956113  30.993 -1934.471568 -1946.469540 -1957.138448 -1805.202203
72504    gdb_72505              CC12COC(C=C1)C2=O       2.30979    1.910510    1.691570   2.5708   72.38 -0.2290 -0.0145  0.2145   916.4157  0.136328 -421.837559 -421.830001 -421.829057 -421.869247  29.537 -1743.730167 -1754.097243 -1763.580159 -1627.474712
72505    gdb_72506              CC12OCC(C=C1)C2=O       2.28340    1.955600    1.713370   2.3684   72.76 -0.2280 -0.0120  0.2160   912.2431  0.136190 -421.841499 -421.833949 -421.833004 -421.873161  29.599 -1746.202552 -1756.574649 -1766.056937 -1629.930782
72506    gdb_72507              OC12CCC(C=C1)C2=O       2.31418    1.894110    1.705160   2.3720   71.71 -0.2472 -0.0114  0.2358   908.6772  0.137089 -421.849191 -421.841801 -421.840857 -421.880577  29.636 -1751.029352 -1761.501849 -1770.984765 -1634.584389
72507    gdb_72508              OC12CNC(C=C1)C2=O       2.34031    1.920850    1.728190   1.2680   68.54 -0.2231 -0.0147  0.2083   883.5371  0.125701 -437.882097 -437.874824 -437.873879 -437.913383  28.994 -1623.073991 -1632.730727 -1641.620020 -1512.943652
72508    gdb_72509              OC12COC(C=C1)C2=O       2.37012    1.940970    1.737830   1.7121   65.11 -0.2404 -0.0251  0.2153   864.5379  0.112855 -457.760985 -457.753850 -457.752906 -457.792162  28.161 -1559.346060 -1568.200839 -1576.497763 -1455.884886
72509    gdb_72510              CC12CCC(C=C1)C=C2       2.68652    1.684070    1.677500   0.3212   85.80 -0.2264  0.0119  0.2383   980.8726  0.185241 -349.975959 -349.968548 -349.967604 -350.006934  31.835 -2103.243878 -2117.258664 -2129.113564 -1960.311133
72510    gdb_72511              CC12COC(C=C1)C=C2       2.76534    1.745060    1.717910   1.3843   78.66 -0.2274 -0.0060  0.2214   931.0592  0.160704 -385.890369 -385.883128 -385.882184 -385.921243  30.589 -1913.202150 -1925.545879 -1936.214788 -1783.320965
72511    gdb_72512              CC12OCC(C=C1)C=C2       2.76171    1.774820    1.746990   1.1708   79.06 -0.2262 -0.0034  0.2227   925.1715  0.160598 -385.894397 -385.887178 -385.886234 -385.925222  30.633 -1915.729756 -1928.087291 -1938.756199 -1785.817823
72512    gdb_72513              OC12CCC(C=C1)C=C2       2.71814    1.710960    1.705720   1.2076   78.23 -0.2320  0.0050  0.2371   930.5968  0.161523 -385.901355 -385.894219 -385.893275 -385.932090  30.724 -1920.095964 -1932.505582 -1943.174490 -1790.127555
72513    gdb_72514              OC12COC(C=C1)C=C2       2.79725    1.774500    1.748380   2.2454   71.27 -0.2326 -0.0123  0.2204   881.3908  0.136878 -421.814082 -421.807077 -421.806132 -421.844762  29.538 -1728.998138 -1739.712227 -1749.194515 -1612.110154
72514    gdb_72515               CC12CCC(CC1)C2=O       2.16287    1.772910    1.600500   2.7451   80.64 -0.2267 -0.0056  0.2212  1016.2290  0.184784 -387.137191 -387.129024 -387.128080 -387.169592  32.241 -2067.742556 -2081.282318 -2093.137218 -1925.448616
72515    gdb_72516               CC12CCC(CO1)C2=O       2.19211    1.861800    1.643560   2.3667   74.21 -0.2258 -0.0199  0.2060   966.7316  0.160309 -423.055548 -423.047589 -423.046645 -423.087765  30.945 -1880.177606 -1892.070157 -1902.739065 -1750.883142
72516    gdb_72517               CC12CCC(OC1)C2=O       2.22048    1.816600    1.624780   2.5094   73.94 -0.2270 -0.0213  0.2058   970.9612  0.160431 -423.052103 -423.044138 -423.043194 -423.084329  30.877 -1878.015838 -1889.904623 -1900.573531 -1748.727021
72517    gdb_72518               CC12CNC(CO1)C2=O       2.21732    1.890870    1.658590   1.5313   70.99 -0.2153 -0.0224  0.1929   941.8274  0.148983 -439.090195 -439.082346 -439.081402 -439.122295  30.347 -1753.314739 -1764.387136 -1774.463048 -1630.324230
72518    gdb_72519               CC12COC(CN1)C2=O       2.24212    1.865120    1.652200   2.6359   70.82 -0.2280 -0.0261  0.2018   943.6648  0.148776 -439.087730 -439.079864 -439.078919 -439.119820  30.409 -1751.767930 -1762.829658 -1772.904943 -1628.771146
72519    gdb_72520               CC12COC(CO1)C2=O       2.24795    1.906150    1.668620   1.3528   67.49 -0.2307 -0.0327  0.1980   922.8091  0.135989 -458.967761 -458.960018 -458.959074 -458.999799  29.566 -1688.757241 -1699.007600 -1708.490516 -1572.465390
72520    gdb_72521               CC12COC(OC1)C2=O       2.27720    1.866590    1.655820   2.7278   66.81 -0.2351 -0.0298  0.2053   925.3862  0.136646 -458.974732 -458.967069 -458.966125 -459.006735  29.183 -1693.131606 -1703.432166 -1712.915082 -1576.817793
72521    gdb_72522               CC12OCC(CO1)C2=O       2.22742    1.953290    1.697180   2.2238   67.39 -0.2339 -0.0274  0.2065   916.8795  0.136263 -458.980995 -458.973320 -458.972376 -459.013018  29.359 -1697.061695 -1707.354725 -1716.837641 -1580.760432
72522    gdb_72523               OC12CCC(CC1)C2=O       2.22113    1.798890    1.644410   2.5865   73.28 -0.2419 -0.0182  0.2238   962.7255  0.161478 -423.063175 -423.055475 -423.054531 -423.095011  30.796 -1884.963617 -1897.018693 -1907.687601 -1755.430072
72523    gdb_72524               OC12CCC(NC1)C2=O       2.25112    1.825150    1.660270   1.5264   70.20 -0.2218 -0.0233  0.1986   937.5007  0.150011 -439.097924 -439.090290 -439.089346 -439.129736  30.259 -1758.164756 -1769.372067 -1779.447979 -1634.993525
72524    gdb_72525               OC12CCC(OC1)C2=O       2.28215    1.840040    1.668590   1.7625   66.71 -0.2401 -0.0341  0.2060   918.5558  0.136995 -458.975854 -458.968304 -458.967360 -459.007611  29.517 -1693.835671 -1704.207140 -1713.690056 -1577.367491
72525    gdb_72526               OC12COC(OC1)C2=O       2.34269    1.889280    1.701040   0.9699   59.75 -0.2483 -0.0427  0.2056   873.5215  0.113222 -494.896439 -494.889212 -494.888267 -494.927921  27.809 -1507.668811 -1516.465232 -1524.761529 -1404.143004
72526    gdb_72527               CC12CCC(CC1)C=C2       2.53730    1.618770    1.598870   0.1729   88.44 -0.2363  0.0280  0.2644  1038.8779  0.209450 -351.189924 -351.182089 -351.181144 -351.221458  33.065 -2237.166221 -2252.692049 -2265.732314 -2081.213292
72527    gdb_72528               CC12CCC(CO1)C=C2       2.61401    1.690300    1.674190   1.3796   81.83 -0.2324  0.0169  0.2493   982.0426  0.184983 -387.111954 -387.104319 -387.103375 -387.143345  31.760 -2051.906112 -2065.779708 -2077.634608 -1908.978387
72528    gdb_72529               CC12CCC(OC1)C=C2       2.61739    1.665320    1.650170   1.5145   81.52 -0.2334  0.0151  0.2485   987.0289  0.185156 -387.108646 -387.101026 -387.100081 -387.140023  31.676 -2049.830312 -2063.713321 -2075.567594 -1906.893802
72529    gdb_72530               CC12COC(CO1)C=C2       2.69548    1.733460    1.727580   1.1692   74.93 -0.2425  0.0024  0.2449   932.2647  0.160718 -423.027873 -423.020474 -423.019530 -423.059068  30.351 -1862.811295 -1875.055250 -1885.724158 -1732.875516
72530    gdb_72531               CC12COC(OC1)C=C2       2.71107    1.709700    1.706190   2.2834   74.26 -0.2383  0.0059  0.2442   935.8837  0.161064 -423.032274 -423.024905 -423.023961 -423.063490  30.144 -1865.572962 -1877.835743 -1888.504651 -1735.650361
72531    gdb_72532               CC12OCC(CO1)C=C2       2.70597    1.760820    1.757010   1.9252   74.87 -0.2361  0.0088  0.2449   926.0118  0.160785 -423.038180 -423.030829 -423.029885 -423.069351  30.255 -1869.279030 -1881.553106 -1892.222014 -1739.328191
72532    gdb_72533               OC12CCC(CC1)C=C2       2.56673    1.645710    1.622100   1.4120   80.96 -0.2412  0.0221  0.2633   988.1151  0.185800 -387.116528 -387.108955 -387.108011 -387.147842  31.947 -2054.776338 -2068.688840 -2080.543740 -1911.800295
72533    gdb_72534               OC12CCC(OC1)C=C2       2.64566    1.693360    1.675780   1.1532   74.20 -0.2398  0.0077  0.2475   936.8849  0.161432 -423.033682 -423.026346 -423.025402 -423.064801  30.557 -1866.456495 -1878.739983 -1889.408891 -1736.473025
72534    gdb_72535               OC12COC(OC1)C=C2       2.73973    1.739900    1.733560   2.3949   67.10 -0.2436 -0.0015  0.2420   886.4955  0.137323 -458.955281 -458.948179 -458.947235 -458.986255  29.047 -1680.925929 -1691.578521 -1701.061437 -1563.966409
72535    gdb_72536                CC12CCC(CC1)CC2       2.40044    1.541880    1.541690   0.1092   90.29 -0.2749  0.0668  0.3417  1097.7463  0.233271 -352.399813 -352.391446 -352.390502 -352.432686  34.444 -2368.530838 -2385.499936 -2399.726820 -2200.047182
72536    gdb_72537                CC12CCC(CC1)CO2       2.47274    1.619230    1.597810   1.4152   83.75 -0.2313  0.0700  0.3013  1040.5210  0.208788 -388.324047 -388.315822 -388.314878 -388.357002  33.199 -2184.653758 -2199.934230 -2212.975122 -2029.336496
72537    gdb_72538                CC12CCC(CC1)OC2       2.47225    1.598980    1.579040   1.4990   83.48 -0.2323  0.0687  0.3010  1044.5625  0.209076 -388.321263 -388.313125 -388.312181 -388.353660  33.071 -2182.906773 -2198.241838 -2211.282730 -2027.239361
72538    gdb_72539                CC12CCC(CO1)CO2       2.55896    1.686940    1.672140   1.9962   76.92 -0.2443  0.0742  0.3185   983.5333  0.184725 -424.252894 -424.244953 -424.244009 -424.285461  31.646 -2003.671378 -2017.352329 -2029.207229 -1861.225579
72539    gdb_72540                CC12CCC(CO1)OC2       2.55011    1.666110    1.645310   1.1054   76.97 -0.2387  0.0758  0.3145   988.7768  0.184738 -424.243558 -424.235635 -424.234691 -424.275678  31.749 -1997.812953 -2011.505200 -2023.360100 -1855.086659
72540    gdb_72541                CC12CCC(OC1)OC2       2.56014    1.645110    1.629340   2.2747   76.38 -0.2461  0.0690  0.3150   992.0096  0.185050 -424.248021 -424.240084 -424.239140 -424.280625  31.496 -2000.613526 -2014.296987 -2026.151887 -1858.190946
72541    gdb_72542                CC12OCC(NC1)CO2       2.60811    1.710820    1.707210   1.5459   73.47 -0.2191  0.0692  0.2883   954.1445  0.173632 -440.289848 -440.282140 -440.281196 -440.321693  30.942 -1878.256174 -1891.194154 -1902.456058 -1741.734688
72542    gdb_72543                CC12COC(CN1)OC2       2.60706    1.678120    1.672850   1.9589   73.16 -0.2206  0.0653  0.2859   961.3202  0.173762 -440.286452 -440.278714 -440.277770 -440.318463  30.901 -1876.125153 -1889.044308 -1900.306212 -1739.707834
72543    gdb_72544                CC12COC(CO1)CO2       2.63937    1.729170    1.721300   0.7094   70.17 -0.2518  0.0842  0.3360   934.0211  0.160581 -460.170508 -460.162843 -460.161899 -460.202476  30.202 -1815.640188 -1827.716599 -1838.385507 -1685.933450
72544    gdb_72545                CC12COC(CO1)OC2       2.64072    1.705750    1.699110   1.2462   69.91 -0.2525  0.0787  0.3312   938.4928  0.160807 -460.168288 -460.160633 -460.159689 -460.200239  30.112 -1814.247118 -1826.329804 -1836.998712 -1684.529713
72545    gdb_72546                OC12CCC(CC1)CC2       2.42771    1.566430    1.563240   1.4438   82.94 -0.2503  0.0647  0.3150  1046.4225  0.209654 -388.327906 -388.319803 -388.318859 -388.360415  33.340 -2187.075315 -2202.432343 -2215.473235 -2031.478184
72546    gdb_72547                OC12CCC(CC1)OC2       2.50048    1.624410    1.602620   1.3609   76.23 -0.2379  0.0671  0.3050   993.7753  0.185600 -424.247677 -424.239866 -424.238922 -424.279657  31.867 -2000.397663 -2014.160190 -2026.015090 -1857.583517
72547    gdb_72548                OC12CCC(OC1)OC2       2.58756    1.671490    1.654510   0.9860   69.27 -0.2521  0.0602  0.3123   941.9997  0.161529 -460.172636 -460.165049 -460.164105 -460.204755  30.267 -1816.975527 -1829.100884 -1839.769792 -1687.363543
72548    gdb_72549               CC12CC(CN1)OC2=N       2.37020    1.989460    1.488570   3.6858   75.60 -0.2332  0.0316  0.2648   963.9827  0.162089 -419.225735 -419.218223 -419.217279 -419.257227  30.561 -1826.096371 -1838.268790 -1848.937698 -1695.986772
72549    gdb_72550               CC12CC(CN1)OC2=O       2.38041    1.995130    1.499480   5.0088   70.44 -0.2365  0.0150  0.2515   944.6931  0.149900 -439.127433 -439.120031 -439.119086 -439.158897  29.650 -1776.681919 -1788.034812 -1798.110097 -1653.292315
72550    gdb_72551               CC12CC(CO1)CC2=O       2.34726    1.942650    1.468030   3.4214   74.65 -0.2258 -0.0160  0.2098   974.2567  0.160221 -423.064305 -423.056585 -423.055641 -423.096142  30.783 -1885.672703 -1897.715228 -1908.384136 -1756.139785
72551    gdb_72552               CC12CC(CO1)NC2=O       2.37385    2.000630    1.507530   4.0431   71.32 -0.2296  0.0213  0.2509   942.5631  0.149521 -439.129841 -439.122352 -439.121408 -439.161340  30.038 -1778.192961 -1789.491261 -1799.567173 -1654.825319
72552    gdb_72553               CC12CC(CO1)OC2=N       2.37970    2.035630    1.509350   3.1919   72.44 -0.2511  0.0219  0.2730   941.4553  0.149305 -439.108325 -439.100938 -439.099993 -439.139762  29.684 -1764.691477 -1776.053783 -1786.129067 -1641.284930
72553    gdb_72554               CC12CC(CO1)OC2=O       2.38668    2.043330    1.519000   4.2134   67.28 -0.2493  0.0047  0.2541   922.5891  0.137136 -459.009321 -459.002047 -459.001102 -459.040732  28.758 -1714.836515 -1725.381176 -1734.863465 -1598.151216
72554    gdb_72555               CC12CCC(C1)NC2=O       2.34063    1.893830    1.470580   3.6653   77.71 -0.2317  0.0341  0.2657   991.8280  0.173936 -403.212485 -403.204773 -403.203828 -403.244148  31.394 -1966.386048 -1979.322146 -1990.583422 -1830.006379
72555    gdb_72556               CC12CCC(C1)OC2=N       2.35041    1.925890    1.470850   2.9730   78.84 -0.2515  0.0361  0.2876   990.8057  0.173738 -403.191178 -403.183569 -403.182625 -403.222765  31.057 -1953.015713 -1966.016445 -1977.278349 -1816.588354
72556    gdb_72557               CC12CCC(C1)OC2=O       2.36487    1.930520    1.480630   4.2728   73.68 -0.2569  0.0190  0.2758   971.3653  0.161608 -423.093163 -423.085676 -423.084731 -423.124714  30.097 -1903.781357 -1915.970092 -1926.638373 -1774.068972
72557    gdb_72558               CC12CCC(CC1=O)C2       2.31337    1.839830    1.428950   2.8713   80.99 -0.2298 -0.0070  0.2228  1024.8396  0.184564 -387.145034 -387.137094 -387.136150 -387.177051  32.146 -2072.664110 -2086.346316 -2098.201216 -1930.129205
72558    gdb_72559               CC12CCC(CC1=O)O2       2.33777    1.909000    1.475430   2.3908   73.86 -0.2305 -0.0165  0.2141   978.5193  0.160312 -423.070309 -423.062530 -423.061585 -423.102320  30.841 -1889.440267 -1901.445769 -1912.114049 -1760.016535
72559    gdb_72560               CC12CCC(OC1=N)O2       2.38856    1.998760    1.517030   2.3747   71.34 -0.2616  0.0258  0.2874   944.9102  0.149554 -439.120606 -439.113183 -439.112239 -439.152158  29.635 -1772.397915 -1783.737631 -1793.813543 -1649.063532
72560    gdb_72561               CC12CCC(OC1=O)O2       2.39368    2.007040    1.526320   3.5763   66.33 -0.2599  0.0078  0.2677   926.0669  0.137316 -459.021124 -459.013810 -459.012866 -459.052655  28.721 -1722.243004 -1732.762565 -1742.245481 -1605.633006
72561    gdb_72562               CC12CCN(CC1=O)C2       2.37338    1.873860    1.447760   2.1563   77.18 -0.2157 -0.0133  0.2024   995.6697  0.173191 -403.173526 -403.165774 -403.164829 -403.205382  31.162 -1941.938925 -1954.849922 -1966.111199 -1805.680365
72562    gdb_72563               CC12COC(C1)OC2=N       2.42349    1.979060    1.487100   2.2964   71.38 -0.2616  0.0256  0.2872   945.1335  0.149799 -439.114938 -439.107592 -439.106648 -439.146385  29.435 -1768.841194 -1780.229228 -1790.305140 -1645.440922
72563    gdb_72564               CC12COC(C1)OC2=O       2.43733    1.983720    1.495100   3.8731   66.31 -0.2675  0.0074  0.2748   926.3863  0.137621 -459.015765 -459.008535 -459.007591 -459.047182  28.503 -1718.880183 -1729.452455 -1738.935371 -1602.198649
72564    gdb_72565               CC12COC(CC1=O)C2       2.38109    1.889560    1.443020   2.2170   73.98 -0.2394 -0.0162  0.2233   978.7347  0.160306 -423.063592 -423.055846 -423.054902 -423.095502  30.746 -1885.225289 -1897.251499 -1907.920407 -1755.738179
72565    gdb_72566               CC12COC(CC1=O)O2       2.41108    1.962860    1.492270   0.9571   66.76 -0.2429 -0.0266  0.2163   932.5542  0.136203 -458.992438 -458.984906 -458.983962 -459.024281  29.263 -1704.242280 -1714.625044 -1724.107960 -1587.828066
72566    gdb_72567               CC12OCC(CC1=O)O2       2.38340    2.021300    1.511200   2.8046   67.39 -0.2343 -0.0215  0.2128   928.4883  0.136211 -458.994553 -458.987031 -458.986087 -459.026350  29.296 -1705.569462 -1715.958501 -1725.441417 -1589.126382
72567    gdb_72568               NC12COC(C1)OC2=O       2.44846    2.008450    1.509910   2.8840   62.67 -0.2519  0.0045  0.2564   899.9466  0.126702 -475.059176 -475.051984 -475.051039 -475.090655  28.117 -1597.516805 -1607.223741 -1616.113034 -1487.251551
72568    gdb_72569               OC12CCC(C1)NC2=O       2.45683    1.901050    1.491790   3.7762   70.46 -0.2471  0.0248  0.2719   941.6701  0.150696 -439.139920 -439.132690 -439.131746 -439.171081  29.878 -1784.517624 -1795.978449 -1806.054361 -1660.937884
72569    gdb_72570               OC12CCC(C1)OC2=N       2.46109    1.936640    1.495640   2.6015   71.61 -0.2598  0.0253  0.2851   939.8305  0.150430 -439.118675 -439.111524 -439.110580 -439.149795  29.591 -1771.186196 -1782.696593 -1792.772505 -1647.580728
72570    gdb_72571               OC12CCC(C1)OC2=O       2.46478    1.946220    1.505830   3.4212   66.49 -0.2715  0.0073  0.2788   920.9012  0.138236 -459.018999 -459.011951 -459.011006 -459.050099  28.653 -1720.909547 -1731.596025 -1741.078314 -1604.029093
72571    gdb_72572               OC12CCC(CC1=O)C2       2.42743    1.851700    1.445520   2.7741   73.76 -0.2474 -0.0210  0.2264   974.4594  0.161326 -423.072564 -423.065125 -423.064181 -423.104048  30.576 -1890.855299 -1903.074155 -1913.743063 -1761.100871
72572    gdb_72573               OC12CCN(CC1=O)C2       2.48880    1.885810    1.467390   1.6491   70.08 -0.2256 -0.0273  0.1983   945.1888  0.149887 -439.099388 -439.092128 -439.091184 -439.130714  29.625 -1759.083430 -1770.525429 -1780.601341 -1635.607229
72573    gdb_72574               OC12COC(C1)OC2=N       2.54524    1.986460    1.514020   1.4059   64.31 -0.2701  0.0148  0.2850   894.2763  0.126464 -475.040797 -475.033930 -475.032986 -475.071736  27.964 -1585.983817 -1595.894694 -1604.784614 -1475.379708
72574    gdb_72575               OC12COC(C1)OC2=O       2.54776    1.996570    1.522040   2.4970   59.30 -0.2805 -0.0042  0.2763   876.0959  0.114227 -494.939910 -494.933139 -494.932195 -494.970831  27.052 -1534.947255 -1544.029820 -1552.326744 -1431.069415
72575    gdb_72576               OC12COC(CC1=O)C2       2.50281    1.898370    1.464840   1.8018   66.88 -0.2567 -0.0306  0.2261   927.8099  0.137110 -458.989599 -458.982402 -458.981458 -459.020894  29.114 -1702.460782 -1713.053762 -1722.536678 -1585.702693
72576    gdb_72577             CC12CC(=O)C1(C)CO2       2.27982    1.570370    1.416770   2.2428   75.44 -0.2415 -0.0250  0.2165  1052.2109  0.156601 -423.024464 -423.015392 -423.014448 -423.058059  33.861 -1860.672117 -1871.866250 -1882.535158 -1732.242360
72577    gdb_72578             CC12CC(=O)C1(O)CO2       2.33637    1.609840    1.418750   1.1353   68.92 -0.2501 -0.0368  0.2133  1006.4485  0.133293 -458.949237 -458.940554 -458.939610 -458.982431  32.434 -1677.133264 -1686.793765 -1696.276681 -1561.566814
72578    gdb_72579             CC12CCC1(C)C(=N)O2       2.15343    1.637710    1.481700   2.8494   80.11 -0.2538  0.0328  0.2866  1059.5129  0.169984 -403.154148 -403.145210 -403.144266 -403.187286  34.251 -1929.779055 -1941.945827 -1953.207731 -1794.324962
72579    gdb_72580             CC12CCC1(C)C(=O)C2       2.16471    1.549260    1.422160   2.8998   82.46 -0.2317 -0.0146  0.2171  1094.4811  0.180709 -387.099973 -387.090687 -387.089743 -387.133838  35.353 -2044.387926 -2057.225506 -2069.080406 -1903.012659
72580    gdb_72581             CC12CCC1(C)C(=O)N2       2.18790    1.582100    1.462160   3.7353   79.26 -0.2354  0.0338  0.2692  1064.5814  0.170221 -403.174161 -403.165158 -403.164213 -403.207304  34.505 -1942.337393 -1954.463377 -1965.724653 -1806.886438
72581    gdb_72582             CC12CCC1(C)C(=O)O2       2.15338    1.642840    1.489480   4.2810   74.89 -0.2616  0.0154  0.2770  1039.9470  0.158015 -423.058486 -423.049692 -423.048748 -423.091558  33.208 -1882.021228 -1893.389808 -1904.058716 -1753.263284
72582    gdb_72583             CC12CCC1(N)C(=N)O2       2.17707    1.663400    1.477020   1.8706   76.78 -0.2388  0.0268  0.2656  1035.8772  0.158986 -419.199689 -419.190661 -419.189717 -419.233312  33.957 -1809.752271 -1820.973387 -1831.642295 -1680.979894
72583    gdb_72584             CC12CCC1(N)C(=O)O2       2.17348    1.667710    1.484720   3.4496   71.52 -0.2394  0.0094  0.2488  1016.6010  0.147119 -439.103295 -439.094535 -439.093590 -439.136434  32.887 -1761.535107 -1772.035843 -1782.111127 -1639.196580
72584    gdb_72585             CC12CCC1(O)C(=N)N2       2.25855    1.600290    1.460270   2.9721   77.67 -0.2326  0.0275  0.2601  1040.5066  0.158624 -419.194389 -419.185433 -419.184489 -419.227503  34.368 -1806.426474 -1817.692770 -1828.361678 -1677.334695
72585    gdb_72586             CC12CCC1(O)C(=N)O2       2.21464    1.669490    1.478500   1.9465   73.40 -0.2607  0.0178  0.2786  1016.1761  0.146332 -439.079603 -439.070872 -439.069927 -439.112654  33.069 -1746.668164 -1757.187097 -1767.262382 -1624.274416
72586    gdb_72587             CC12CCC1(O)C(=O)C2       2.20235    1.624690    1.431080   2.3812   75.96 -0.2412 -0.0228  0.2184  1042.0022  0.157475 -423.026512 -423.017582 -423.016638 -423.059957  33.911 -1861.957255 -1873.240494 -1883.909402 -1733.433372
72587    gdb_72588             CC12CCC1(O)C(=O)N2       2.23754    1.607570    1.460380   3.2484   72.36 -0.2390  0.0167  0.2556  1022.9997  0.146503 -439.098879 -439.089998 -439.089053 -439.132118  33.401 -1758.764027 -1769.188834 -1779.264119 -1636.488251
72588    gdb_72589             CC12CCC1(O)C(=O)O2       2.20049    1.675780    1.482270   3.2077   68.15 -0.2626 -0.0017  0.2608   998.5130  0.134312 -458.982070 -458.973460 -458.972516 -459.015110  32.056 -1697.736267 -1707.442576 -1716.925492 -1582.073181
72589    gdb_72590               CC12CCC1(O)CC2=O       2.20439    1.574210    1.445510   3.2076   75.48 -0.2341 -0.0170  0.2172  1044.5564  0.156936 -423.025420 -423.016312 -423.015368 -423.059154  34.319 -1861.272015 -1872.443558 -1883.112466 -1732.929482
72590    gdb_72591             CC12CNC1(C)C(=N)O2       2.19159    1.665430    1.487980   2.2147   77.11 -0.2325  0.0227  0.2552  1034.9291  0.158727 -419.194480 -419.185696 -419.184752 -419.227432  33.498 -1806.483577 -1817.857805 -1828.526713 -1677.290141
72591    gdb_72592             CC12CNC1(C)C(=O)O2       2.18955    1.671210    1.494960   3.3478   71.94 -0.2380  0.0053  0.2432  1015.7297  0.146719 -439.098113 -439.089475 -439.088531 -439.130992  32.483 -1758.283356 -1768.860647 -1778.936559 -1635.781676
72592    gdb_72593             CC12COC1(C)C(=N)N2       2.25564    1.637050    1.451920   3.9145   77.80 -0.2304  0.0232  0.2536  1042.1925  0.158118 -419.187512 -419.178611 -419.177667 -419.220507  33.966 -1802.111094 -1813.411904 -1824.080812 -1672.944642
72593    gdb_72594             CC12COC1(C)C(=N)O2       2.20594    1.701110    1.473980   3.3674   73.43 -0.2547  0.0115  0.2663  1018.9764  0.145863 -439.072108 -439.063414 -439.062469 -439.105056  32.686 -1741.964984 -1752.507135 -1762.582420 -1619.506603
72594    gdb_72595             CC12COC1(C)C(=O)C2       2.22512    1.603660    1.425730   3.6770   75.65 -0.2300 -0.0291  0.2009  1051.6056  0.156666 -423.020402 -423.011353 -423.010409 -423.053929  33.816 -1858.123175 -1869.331741 -1880.000649 -1729.650747
72595    gdb_72596             CC12COC1(C)C(=O)N2       2.24546    1.641870    1.454530   4.4504   72.51 -0.2334  0.0153  0.2486  1023.9079  0.146156 -439.092735 -439.083979 -439.083034 -439.125678  32.944 -1754.908612 -1765.411858 -1775.487142 -1632.447093
72596    gdb_72597             CC12COC1(C)C(=O)O2       2.20400    1.705340    1.480800   4.4351   68.18 -0.2551 -0.0054  0.2497  1000.1275  0.133883 -458.975232 -458.966681 -458.965736 -459.008112  31.667 -1693.445361 -1703.188693 -1712.670981 -1577.681873
72597    gdb_72598               CC12NCC1(O)CC2=O       2.24879    1.599340    1.461720   3.0281   72.88 -0.2198 -0.0238  0.1960  1017.4471  0.145592 -439.065382 -439.056424 -439.055480 -439.098741  33.623 -1737.744358 -1748.120847 -1758.196759 -1615.543883
72598    gdb_72599               CC12OCC1(O)CC2=O       2.26063    1.629530    1.449620   3.7629   68.76 -0.2341 -0.0326  0.2014  1002.0628  0.132825 -458.943661 -458.934774 -458.933829 -458.977098  32.795 -1673.634274 -1683.166763 -1692.649052 -1558.220309
72599    gdb_72600             OC12CCC1(O)C(=O)C2       2.24143    1.646300    1.426120   2.4003   68.89 -0.2366 -0.0250  0.2115  1000.4233  0.133843 -458.951968 -458.943310 -458.942366 -458.985195  32.734 -1678.846991 -1688.523180 -1698.006096 -1563.301249
72600    gdb_72601              CC12CCC1(C)C1CC21       2.03333    1.828670    1.574140   0.1234   88.63 -0.2453  0.0911  0.3364  1059.7038  0.205811 -351.129615 -351.120878 -351.119934 -351.162082  35.428 -2199.321781 -2214.281596 -2227.322488 -2043.954318
72601    gdb_72602              CC12CCC1(C)C1NC21       2.05618    1.852020    1.593900   1.4314   85.34 -0.2251  0.0914  0.3165  1034.4662  0.194390 -367.169103 -367.160484 -367.159540 -367.201514  34.668 -2075.496685 -2089.641366 -2102.089262 -1926.471455
72602    gdb_72603              CC12CCC1(C)C1OC21       2.06317    1.864870    1.605140   1.7685   81.18 -0.2484  0.0905  0.3389  1015.1554  0.181497 -387.053007 -387.044434 -387.043490 -387.085467  33.989 -2014.916339 -2028.201332 -2040.056232 -1872.659421
72603    gdb_72604              CC12CCC1(C)N1CC21       2.05293    1.886550    1.594360   1.5377   85.07 -0.2248  0.0869  0.3117  1032.2265  0.194173 -367.169353 -367.160759 -367.159815 -367.201718  34.588 -2075.653562 -2089.813930 -2102.261827 -1926.599467
72604    gdb_72605              CC12CCC1(O)C1CC21       2.08724    1.865540    1.579990   1.4034   81.46 -0.2344  0.0767  0.3112  1013.9149  0.182439 -387.059733 -387.051282 -387.050338 -387.092036  34.112 -2019.136964 -2032.498513 -2044.353413 -1876.781528
72605    gdb_72606              CC12CCC1(O)C1CN21       2.11648    1.909170    1.633710   1.6963   78.16 -0.2329  0.0677  0.3005   981.7768  0.170258 -403.096447 -403.087916 -403.086972 -403.128946  33.595 -1893.571158 -1905.993327 -1917.255231 -1757.716087
72606    gdb_72607              CC12CCC1(O)C1NC21       2.12821    1.889160    1.609710   2.2132   77.97 -0.2299  0.0832  0.3131   985.3123  0.171295 -403.100320 -403.092115 -403.091170 -403.132456  33.044 -1896.001501 -1908.628237 -1919.889513 -1759.918644
72607    gdb_72608              CC12CCC1(O)C1OC21       2.12920    1.900980    1.617270   1.4757   73.92 -0.2394  0.0786  0.3180   967.8292  0.158306 -422.982358 -422.974168 -422.973224 -423.014563  32.456 -1834.250223 -1845.997819 -1856.666727 -1704.948228
72608    gdb_72609              CC12COC1(C)C1CC21       2.09410    1.881570    1.584610   1.6186   81.41 -0.2361  0.0817  0.3179  1015.4683  0.181890 -387.055151 -387.046664 -387.045720 -387.087463  33.819 -2016.261718 -2029.600677 -2041.455577 -1873.911929
72609    gdb_72610              CC12COC1(C)C1CN21       2.13527    1.921030    1.603130   1.9850   77.89 -0.2327  0.0740  0.3067   989.0871  0.170123 -403.093725 -403.085350 -403.084406 -403.125978  33.038 -1891.863079 -1904.383138 -1915.645042 -1755.853641
72610    gdb_72611              CC12COC1(C)C1NC21       2.11598    1.903630    1.607510   1.6148   78.05 -0.2333  0.0757  0.3090   990.2635  0.170424 -403.093707 -403.085335 -403.084391 -403.125951  33.077 -1891.851784 -1904.373726 -1915.635630 -1755.836698
72611    gdb_72612              CC12COC1(C)C1OC21       2.12370    1.915320    1.617880   1.2305   73.97 -0.2452  0.0777  0.3229   971.4377  0.157565 -422.976324 -422.967996 -422.967052 -423.008621  32.386 -1830.463833 -1842.124833 -1852.793741 -1701.219570
72612    gdb_72613              CC12OCC1(O)C1CC21       2.14536    1.918160    1.594310   0.5315   74.49 -0.2384  0.0642  0.3026   970.2672  0.158392 -422.982455 -422.974269 -422.973324 -423.014542  32.519 -1834.311091 -1846.061197 -1856.729478 -1704.935050
72613    gdb_72614              CC12OCC1(O)C1NC21       2.17974    1.941410    1.619350   2.3903   70.79 -0.2373  0.0684  0.3057   943.3163  0.147300 -439.022624 -439.014677 -439.013733 -439.054546  31.494 -1710.913329 -1721.924229 -1732.000141 -1587.811123
72614    gdb_72615              CC12OCC1(O)C1OC21       2.17896    1.955140    1.625200   0.8108   66.85 -0.2450  0.0658  0.3109   926.2570  0.134394 -458.903546 -458.895651 -458.894707 -458.935475  30.846 -1648.461750 -1658.616729 -1668.099645 -1532.101502
72615    gdb_72616              OC12CCC1(O)C1CC21       2.11157    1.921480    1.578080   2.2373   74.60 -0.2231  0.0591  0.2822   971.7644  0.158650 -422.984411 -422.976105 -422.975161 -423.016709  33.032 -1835.538499 -1847.213304 -1857.882212 -1706.294862
72616    gdb_72617              OC12CCC1(O)C1NC21       2.16765    1.943230    1.601410   2.9613   70.72 -0.2182  0.0733  0.2916   942.6507  0.148039 -439.028206 -439.020390 -439.019446 -439.060036  31.602 -1714.416084 -1725.509188 -1735.585100 -1591.256147
72617    gdb_72618              OC12CCC1(O)C1OC21       2.16613    1.954760    1.605100   1.5205   66.79 -0.2273  0.0663  0.2936   926.4818  0.134958 -458.908517 -458.900698 -458.899753 -458.940427  31.071 -1651.581098 -1661.783767 -1671.266055 -1535.208926
72618    gdb_72619               CC12CCC1(C)C2C#C       2.42229    1.409720    1.196400   0.8674   90.59 -0.2350  0.0502  0.2852  1172.5916  0.180321 -349.908787 -349.899195 -349.898251 -349.942355  36.958 -2061.092844 -2073.739032 -2085.593932 -1919.787229
72619    gdb_72620               CC12CCC1(C)C2C#N       2.42646    1.427810    1.208210   4.2436   84.77 -0.2660  0.0321  0.2981  1142.3713  0.170215 -366.017609 -366.008415 -366.007471 -366.050993  34.743 -1980.775457 -1992.782214 -2004.044118 -1845.731755
72620    gdb_72621               CC12CCC1(O)C2C#C       2.52418    1.462970    1.208490   0.9329   83.50 -0.2261  0.0377  0.2638  1116.5843  0.156766 -385.833948 -385.824729 -385.823785 -385.867206  35.538 -1877.797465 -1888.899981 -1899.568889 -1749.412261
72621    gdb_72622               CC12CCC1(O)C2C#N       2.52643    1.440460    1.225460   4.0058   77.81 -0.2646  0.0254  0.2900  1095.3223  0.146332 -401.940442 -401.931393 -401.930449 -401.973853  33.675 -1796.019237 -1806.339250 -1816.415162 -1674.107416
72622    gdb_72623               CC12COC1(C)C2C#C       2.47469    1.436390    1.195270   1.5065   83.34 -0.2237  0.0424  0.2661  1131.2058  0.156179 -385.826488 -385.817121 -385.816176 -385.859974  35.481 -1873.116248 -1884.125893 -1894.794173 -1744.874116
72623    gdb_72624               CC12COC1(C)C2C#N       2.47638    1.454500    1.206690   3.4533   77.69 -0.2493  0.0234  0.2728  1101.6130  0.145998 -401.934339 -401.925351 -401.924407 -401.967670  33.300 -1792.189549 -1802.547840 -1812.623752 -1670.227528
72624    gdb_72625               CC12NCC1(N)C2C#N       2.52303    1.436110    1.219480   4.5083   78.59 -0.2277  0.0309  0.2586  1095.3831  0.147814 -398.099952 -398.091011 -398.090067 -398.133129  33.755 -1735.238088 -1745.625244 -1755.701156 -1612.819239
72625    gdb_72626               CC12NCC1(O)C2C#N       2.55144    1.489780    1.219650   2.9762   74.96 -0.2397  0.0145  0.2542  1066.6074  0.134916 -417.978342 -417.969509 -417.968565 -418.011512  32.910 -1671.197657 -1680.764031 -1690.246947 -1555.511980
72626    gdb_72627               CC12OCC1(N)C2C#N       2.53481    1.451710    1.214850   4.4364   74.47 -0.2393  0.0265  0.2658  1078.6920  0.135028 -417.977246 -417.968422 -417.967478 -418.010365  32.994 -1670.509907 -1680.081929 -1689.564845 -1554.792227
72627    gdb_72628               CC12OCC1(O)C2C#C       2.57515    1.483340    1.205790   1.4220   76.33 -0.2250  0.0295  0.2545  1077.7432  0.132564 -421.748929 -421.739908 -421.738963 -421.782131  34.134 -1688.114044 -1697.563075 -1707.045363 -1572.808638
72628    gdb_72629               CC12OCC1(O)C2C#N       2.56283    1.501070    1.215270   2.1222   70.76 -0.2470  0.0101  0.2571  1050.8805  0.122096 -437.854955 -437.846178 -437.845234 -437.888192  32.183 -1606.042142 -1614.755105 -1623.645025 -1497.136073
72629    gdb_72630               NC12CCC1(N)C2C#N       2.56457    1.431340    1.242890   4.2353   78.01 -0.2306  0.0325  0.2631  1085.3779  0.148329 -398.106059 -398.097093 -398.096149 -398.139253  34.040 -1739.070285 -1749.441754 -1759.517666 -1616.662104
72630    gdb_72631               NC12CCC1(O)C2C#N       2.59861    1.445080    1.248620   3.3169   74.42 -0.2387  0.0232  0.2619  1063.7400  0.135256 -417.984254 -417.975253 -417.974309 -418.017680  33.430 -1674.907490 -1684.368443 -1693.851359 -1559.382455
72631    gdb_72632               OC12CCC1(O)C2C#C       2.59237    1.520200    1.212030   1.4899   76.32 -0.2160  0.0260  0.2421  1065.2826  0.133111 -421.756186 -421.747290 -421.746346 -421.789149  34.290 -1692.667877 -1702.195346 -1711.678262 -1577.212496
72632    gdb_72633               OC12CCC1(O)C2C#N       2.60331    1.490490    1.233210   3.8923   70.86 -0.2504  0.0179  0.2683  1044.7068  0.122738 -437.861665 -437.853039 -437.852095 -437.894596  32.344 -1610.252727 -1619.060444 -1627.950364 -1501.154640
72633    gdb_72634               CC12CCC1(C)C2C=O       2.22618    1.303610    1.162340   3.5705   85.46 -0.2408 -0.0159  0.2248  1217.3493  0.180734 -387.085362 -387.075874 -387.074930 -387.119304  35.603 -2035.219392 -2047.930215 -2059.785115 -1893.892443
72634    gdb_72635               CC12CCC1(C)N2C=O       2.33579    1.462890    1.240800   3.9028   82.10 -0.2304  0.0127  0.2431  1134.4168  0.169012 -403.141396 -403.132010 -403.131066 -403.175150  34.835 -1921.777060 -1933.662708 -1944.924612 -1786.709513
72635    gdb_72636               CC12CCC1(O)C2C=O       2.32415    1.316180    1.176670   3.0489   78.35 -0.2408 -0.0176  0.2232  1167.0845  0.157108 -423.009886 -423.000716 -422.999772 -423.043519  34.381 -1851.524290 -1862.656928 -1873.325836 -1723.118379
72636    gdb_72637               CC12COC1(C)C2C=O       2.29809    1.324750    1.150180   3.4926   78.74 -0.2385 -0.0220  0.2166  1177.8387  0.156446 -423.002762 -422.993490 -422.992545 -423.036588  34.186 -1847.053916 -1858.122547 -1868.790828 -1718.769114
72637    gdb_72638       CC12[NH2+]CC1(O)[C-]2C=O       1.72667    1.270180    1.120260   2.1351   78.63 -0.2407 -0.0637  0.1770  1269.2512  0.143695 -439.040400 -439.029566 -439.028622 -439.077088  36.818 -1722.067929 -1731.267211 -1741.343123 -1601.956431
72638    gdb_72639               OC12CCC1(O)C2C=O       2.41540    1.336060    1.186080   2.8987   71.29 -0.2420 -0.0194  0.2226  1118.5344  0.133438 -458.931441 -458.922579 -458.921635 -458.964786  33.180 -1665.966114 -1675.514291 -1684.997207 -1550.494418
72639    gdb_72640               CC12CC=CC1(C)CO2       2.00796    1.932650    1.564970   1.5855   82.68 -0.2381  0.0218  0.2598  1023.3342  0.182249 -387.098220 -387.089677 -387.088732 -387.130643  33.944 -2043.287903 -2056.591722 -2068.445994 -1901.007768
72640    gdb_72641               CC12CC=CC1(O)CO2       2.06163    1.958570    1.583390   2.3106   75.66 -0.2436  0.0055  0.2491   976.3583  0.158798 -423.026046 -423.017812 -423.016867 -423.058206  32.658 -1861.664836 -1873.384821 -1884.053102 -1732.334603
72641    gdb_72642               CC12CCC1(C)C=CC2       1.95130    1.870200    1.559810   0.1155   89.79 -0.2339  0.0284  0.2623  1065.6772  0.206263 -351.171054 -351.162332 -351.161388 -351.203510  35.479 -2225.325127 -2240.294354 -2253.335246 -2069.950761
72642    gdb_72643               CC12CCC1(C)N=CO2       2.01176    1.953040    1.657840   1.6844   77.76 -0.2398  0.0240  0.2638   988.5563  0.170851 -403.171177 -403.162720 -403.161776 -403.203908  33.030 -1940.464906 -1952.933510 -1964.195414 -1804.755417
72643    gdb_72644               CC12CCC1(O)C=CC2       2.01040    1.895060    1.576720   1.4792   82.65 -0.2404  0.0133  0.2538  1018.0463  0.182746 -387.101101 -387.092639 -387.091695 -387.133358  34.249 -2045.095757 -2058.450403 -2070.305303 -1902.711454
72644    gdb_72645               CC12CCC1(O)CC=C2       2.00610    1.885990    1.594880   1.2639   82.84 -0.2357  0.0257  0.2614  1017.7592  0.182318 -387.097924 -387.089258 -387.088314 -387.130613  34.544 -2043.102161 -2056.328795 -2068.183695 -1900.988942
72645    gdb_72646               CC12COC1(C)C=CC2       2.02064    1.922250    1.561830   1.8265   82.44 -0.2356  0.0158  0.2515  1023.0562  0.182352 -387.096996 -387.088475 -387.087531 -387.129410  33.881 -2042.519832 -2055.837456 -2067.692356 -1900.234049
72646    gdb_72647               CC12OCC1(O)CC=C2       2.07757    1.935390    1.599130   2.4261   75.61 -0.2383  0.0124  0.2507   975.3130  0.158315 -423.022204 -423.013735 -423.012791 -423.054782  32.962 -1859.253946 -1870.826467 -1881.495375 -1730.186013
72647    gdb_72648               OC12CCC1(O)C=CC2       2.08199    1.905970    1.634010   2.7303   75.10 -0.2424  0.0187  0.2611   966.0772  0.158849 -423.026085 -423.017758 -423.016814 -423.058363  33.226 -1861.689309 -1873.350936 -1884.019844 -1732.433122
72648    gdb_72649                CC12CCC1(C)CCC2       1.89667    1.786530    1.496610   0.0748   91.16 -0.2666  0.0787  0.3453  1121.4439  0.230171 -352.378254 -352.369254 -352.368310 -352.411051  36.919 -2355.002371 -2371.574257 -2385.801141 -2186.471024
72649    gdb_72650                CC12CCC1(C)COC2       1.93110    1.819110    1.536150   1.5109   84.09 -0.2465  0.0778  0.3243  1073.1633  0.206296 -388.298451 -388.289547 -388.288603 -388.331679  35.275 -2168.592038 -2183.446431 -2196.487323 -2013.446085
72650    gdb_72651                CC12CCC1(C)OCC2       1.92865    1.844700    1.556970   1.2977   84.18 -0.2379  0.0791  0.3171  1068.8986  0.206035 -388.304360 -388.295498 -388.294554 -388.337217  35.530 -2172.299989 -2187.180737 -2200.221629 -2016.921230
72651    gdb_72652                CC12CCC1(C)OCO2       1.94372    1.922730    1.620270   1.2983   77.08 -0.2485  0.0811  0.3296  1017.7783  0.181894 -424.234062 -424.225395 -424.224451 -424.266894  34.060 -1991.854128 -2005.079508 -2016.934408 -1849.574620
72652    gdb_72653                CC12CCC1(O)CCC2       1.95425    1.799660    1.530620   1.2594   84.13 -0.2485  0.0778  0.3263  1071.2269  0.206349 -388.306499 -388.297590 -388.296645 -388.339316  35.969 -2173.642230 -2188.493486 -2201.533750 -2018.238371
72653    gdb_72654                CC12CCC1(O)CCO2       1.97636    1.867370    1.590210   2.3010   77.13 -0.2392  0.0727  0.3120  1019.7459  0.182236 -424.230849 -424.222123 -424.221178 -424.263658  34.531 -1989.837942 -2003.026298 -2014.880571 -1847.544001
72654    gdb_72655                CC12CCC1(O)COC2       1.99765    1.829310    1.568270   1.3431   77.10 -0.2455  0.0676  0.3131  1023.2356  0.182446 -424.224947 -424.216135 -424.215191 -424.257933  34.365 -1986.134383 -1999.268774 -2011.123674 -1843.951512
72655    gdb_72656                CC12CCCC1(O)CO2       2.02303    1.865330    1.543080   2.2568   77.16 -0.2420  0.0672  0.3092  1024.1668  0.182321 -424.234236 -424.225476 -424.224532 -424.266953  34.483 -1991.963315 -2005.130336 -2016.985236 -1849.611643
72656    gdb_72657                CC12COC1(C)CCC2       1.96868    1.849420    1.506890   1.6622   84.09 -0.2391  0.0786  0.3178  1074.3158  0.206198 -388.307764 -388.298926 -388.297982 -388.340435  35.429 -2174.436029 -2189.331838 -2202.372730 -2018.940554
72657    gdb_72658                CC12CCOC1(C)CO2       2.00695    1.905510    1.563940   1.0257   77.18 -0.2431  0.0824  0.3256  1022.7668  0.182140 -424.232147 -424.223508 -424.222563 -424.264746  33.985 -1990.652448 -2003.895398 -2015.749671 -1848.226731
72658    gdb_72659                CC12COC1(C)COC2       2.00501    1.878620    1.541740   2.3452   77.09 -0.2415  0.0743  0.3158  1028.0685  0.182266 -424.225387 -424.216699 -424.215755 -424.258101  33.781 -1986.410487 -1999.622689 -2011.477589 -1844.056933
72659    gdb_72660                CC12COCC1(O)CO2       2.06362    1.889870    1.577200   2.1496   70.22 -0.2465  0.0533  0.2998   979.1649  0.158388 -460.149312 -460.140728 -460.139783 -460.182055  32.806 -1802.339507 -1813.839237 -1824.507518 -1673.119089
72660    gdb_72661                OC12CCC1(O)CCC2       1.97712    1.834340    1.550420   2.0412   77.16 -0.2408  0.0707  0.3115  1026.7736  0.182087 -424.228955 -424.220010 -424.219066 -424.262347  35.144 -1988.649440 -2001.700372 -2013.555272 -1846.721336
72661    gdb_72662                OC12CCC1(O)COC2       2.05102    1.845380    1.604300   1.1034   69.86 -0.2487  0.0528  0.3015   973.7844  0.159025 -460.153506 -460.145068 -460.144124 -460.186915  32.759 -1804.971280 -1816.562626 -1827.231534 -1676.168783
72662    gdb_72663               CC12CCC1(CC2)C#C       2.23018    1.473290    1.425030   0.7532   88.90 -0.2391  0.0410  0.2802  1106.8115  0.181355 -349.908461 -349.899330 -349.898386 -349.942543  35.472 -2060.888276 -2073.823746 -2085.678646 -1919.905201
72663    gdb_72664               CC12CCC1(CC2)C#N       2.23040    1.484270    1.439330   4.2215   83.15 -0.2759  0.0206  0.2965  1080.2858  0.171346 -366.017180 -366.008467 -366.007523 -366.050843  33.233 -1980.506255 -1992.814844 -2004.076748 -1845.637628
72664    gdb_72665               CC12CCC1(CO2)C#C       2.34865    1.481840    1.419070   1.1981   81.75 -0.2440  0.0302  0.2742  1066.9901  0.157389 -385.834048 -385.825220 -385.824275 -385.867336  33.893 -1877.860216 -1889.208088 -1899.876369 -1749.493837
72665    gdb_72666               CC12CCC1(CO2)C#N       2.34883    1.493340    1.431870   3.0837   76.24 -0.2634  0.0083  0.2717  1040.6505  0.147285 -401.940991 -401.932557 -401.931613 -401.974062  31.704 -1796.363739 -1807.069670 -1817.145582 -1674.238565
72666    gdb_72667               CC12CCC1(NC2)C#N       2.28103    1.507570    1.458790   3.4869   80.04 -0.2411  0.0097  0.2508  1052.0670  0.159881 -382.055032 -382.046497 -382.045553 -382.087963  32.670 -1855.654555 -1867.185660 -1877.854568 -1726.703965
72667    gdb_72668               CC12CCC1(OC2)C#C       2.30059    1.510070    1.441690   2.0137   81.79 -0.2432  0.0194  0.2626  1062.8215  0.157354 -385.829270 -385.820444 -385.819500 -385.862587  33.811 -1874.861978 -1886.211105 -1896.880013 -1746.513797
72668    gdb_72669               CC12CCC1(OC2)C#N       2.30167    1.521410    1.455170   4.6298   76.14 -0.2689 -0.0020  0.2669  1037.0211  0.147165 -401.934931 -401.926488 -401.925544 -401.967987  31.716 -1792.561035 -1803.261318 -1813.337230 -1670.426448
72669    gdb_72670               CC12CNC1(CN2)C#C       2.33183    1.493220    1.443050   1.2866   82.15 -0.2218  0.0247  0.2465  1059.3871  0.158718 -381.988402 -381.979581 -381.978637 -382.021555  34.114 -1813.843630 -1825.195268 -1835.864176 -1685.032347
72670    gdb_72671               CC12CNC1(CN2)C#N       2.33082    1.505500    1.457500   3.6488   76.59 -0.2395  0.0031  0.2426  1033.1502  0.148478 -398.094374 -398.085927 -398.084983 -398.127309  32.026 -1731.737842 -1742.434988 -1752.510900 -1609.167137
72671    gdb_72672               CC12CNC1(CO2)C#C       2.39193    1.491000    1.439090   2.1749   78.49 -0.2278  0.0186  0.2464  1042.4552  0.146050 -401.871196 -401.862518 -401.861574 -401.904208  33.212 -1752.566749 -1763.119567 -1773.195479 -1630.404551
72672    gdb_72673               CC12CNC1(CO2)C#N       2.39098    1.503810    1.453200   2.4144   73.06 -0.2498 -0.0037  0.2461  1016.0629  0.135757 -417.976271 -417.967962 -417.967018 -418.009068  31.149 -1669.898085 -1679.793275 -1689.276191 -1553.978348
72673    gdb_72674               CC12COC1(CN2)C#C       2.35820    1.508370    1.446800   1.1923   78.49 -0.2265  0.0135  0.2400  1041.8136  0.146003 -401.869754 -401.861081 -401.860137 -401.902842  33.117 -1751.661881 -1762.217837 -1772.293749 -1629.547374
72674    gdb_72675               CC12COC1(CN2)C#N       2.35899    1.518710    1.459690   4.5227   72.93 -0.2447 -0.0087  0.2360  1016.4516  0.135732 -417.974346 -417.966039 -417.965095 -418.007216  31.069 -1668.690131 -1678.586575 -1688.069491 -1552.816201
72675    gdb_72676               CC12COC1(CO2)C#C       2.42727    1.500280    1.441450   1.5452   74.80 -0.2467  0.0074  0.2541  1025.6728  0.133389 -421.751998 -421.743472 -421.742528 -421.784944  32.198 -1690.039869 -1699.799517 -1709.282433 -1574.573821
72676    gdb_72677               CC12COC1(CO2)C#N       2.42726    1.511540    1.454500   3.1376   69.36 -0.2701 -0.0156  0.2545   999.9751  0.123082 -437.855692 -437.847528 -437.846584 -437.888426  30.160 -1606.504616 -1615.602242 -1624.492162 -1497.282910
72677    gdb_72678               NC12CCC1(NC2)C#N       2.32849    1.506080    1.472860   4.3122   76.97 -0.2378  0.0123  0.2501  1027.6608  0.148891 -398.100226 -398.091796 -398.090852 -398.133047  32.379 -1735.410025 -1746.117839 -1756.193751 -1612.767783
72678    gdb_72679               NC12CCC1(OC2)C#N       2.35147    1.515270    1.464040   5.3780   73.15 -0.2485  0.0006  0.2492  1014.5007  0.136097 -417.979925 -417.971564 -417.970620 -418.012884  31.491 -1672.191003 -1682.053562 -1691.536478 -1556.372922
72679    gdb_72680               OC12CCC1(CC2)C#C       2.29246    1.476580    1.446370   1.9733   82.01 -0.2415  0.0416  0.2831  1063.8576  0.157340 -385.833083 -385.823974 -385.823030 -385.868066  34.522 -1877.254669 -1888.426212 -1899.095120 -1749.951919
72680    gdb_72681               OC12CCC1(CC2)C#N       2.28628    1.488550    1.461840   4.0221   76.49 -0.2586  0.0167  0.2753  1035.9445  0.147944 -401.945083 -401.936791 -401.935847 -401.977974  31.901 -1798.931506 -1809.726543 -1819.802455 -1676.693380
72681    gdb_72682               OC12CCC1(NC2)C#N       2.32912    1.503310    1.463130   3.5644   73.48 -0.2403  0.0059  0.2462  1014.9569  0.136400 -417.981064 -417.972857 -417.971913 -418.013836  31.355 -1672.905736 -1682.864931 -1692.347847 -1556.970311
72682    gdb_72683               OC12CCC1(OC2)C#C       2.35224    1.503160    1.453960   2.5344   75.17 -0.2388  0.0146  0.2534  1023.7069  0.133826 -421.755152 -421.746658 -421.745713 -421.788176  32.568 -1692.019033 -1701.798760 -1711.281049 -1576.601930
72683    gdb_72684               OC12CCC1(OC2)C#N       2.35858    1.511910    1.464630   4.8697   69.66 -0.2666 -0.0067  0.2599   998.7961  0.123643 -437.860465 -437.852377 -437.851433 -437.893236  30.413 -1609.499717 -1618.645033 -1627.534953 -1500.301228
72684    gdb_72685               CC12CCC1(CC2)C=O       2.23000    1.472550    1.419650   2.8151   83.12 -0.2414 -0.0257  0.2157  1097.3322  0.181471 -387.086319 -387.077277 -387.076333 -387.120784  34.132 -2035.819919 -2048.810610 -2060.665510 -1894.821156
72685    gdb_72686               CC12CCC1(CO2)C=O       2.35499    1.439850    1.430710   1.1703   76.12 -0.2490 -0.0365  0.2126  1060.7328  0.157535 -423.011198 -423.002475 -423.001530 -423.044734  32.577 -1852.347582 -1863.760716 -1874.428996 -1723.880802
72686    gdb_72687               CC12CCC1(OC2)C=O       2.22415    1.539840    1.470870   2.7273   75.68 -0.2436 -0.0384  0.2052  1045.7487  0.157380 -423.008409 -422.999602 -422.998658 -423.042134  32.652 -1850.597460 -1861.957882 -1872.626791 -1722.249279
72687    gdb_72688               CC12CNC1(CO2)C=O       2.44549    1.458910    1.431620   1.5479   72.93 -0.2349 -0.0458  0.1892  1035.6619  0.146484 -439.049895 -439.041425 -439.040481 -439.082893  31.738 -1728.026127 -1738.708840 -1748.784752 -1605.599121
72688    gdb_72689               CC12COC1(CN2)C=O       2.27801    1.551600    1.465350   3.0237   72.44 -0.2308 -0.0428  0.1880  1025.1718  0.146083 -439.047836 -439.039208 -439.038263 -439.081212  31.962 -1726.734086 -1737.317652 -1747.392937 -1604.544278
72689    gdb_72690               CC12COC1(CO2)C=O       2.32142    1.577140    1.457190   1.9898   68.87 -0.2548 -0.0494  0.2054  1004.8662  0.133477 -458.930398 -458.921928 -458.920983 -458.963613  31.036 -1665.311622 -1675.105783 -1684.588071 -1549.758350
72690    gdb_72691               OC12CCC1(CC2)C=O       2.27768    1.500170    1.440310   2.1741   76.65 -0.2372 -0.0270  0.2102  1048.8248  0.158177 -423.015644 -423.007033 -423.006089 -423.049205  32.768 -1855.137487 -1866.620902 -1877.289810 -1726.686395
72691    gdb_72692               OC12CCC1(NC2)C=O       2.27239    1.517580    1.469440   1.7873   73.48 -0.2303 -0.0349  0.1954  1024.8014  0.146566 -439.052727 -439.044209 -439.043265 -439.086011  32.260 -1729.803232 -1740.455825 -1750.531737 -1607.555694
72692    gdb_72693               OC12CCC1(OC2)C=O       2.28263    1.540620    1.482830   2.5228   69.26 -0.2462 -0.0393  0.2069  1004.3761  0.134011 -458.935533 -458.927143 -458.926198 -458.968743  31.300 -1668.533881 -1678.378242 -1687.860531 -1552.977471
72693    gdb_72694              CC12CC3CC1(CO2)C3       2.58591    1.913330    1.595060   1.6918   81.64 -0.2441  0.0877  0.3318   958.3651  0.184445 -387.030162 -387.022898 -387.021954 -387.061128  31.138 -2000.580896 -2014.687298 -2026.542198 -1857.386479
72694    gdb_72695              CC12CC3CC1(CO2)O3       2.64164    1.969340    1.625990   0.8907   74.23 -0.2453  0.0592  0.3044   914.9514  0.159765 -422.939715 -422.932497 -422.931553 -422.970761  30.155 -1807.491356 -1819.848891 -1830.517799 -1677.462079
72695    gdb_72696              CC12CCC11CC(C1)C2       2.47990    1.888460    1.565860   0.0648   89.05 -0.2499  0.0899  0.3397  1003.3876  0.208644 -351.113443 -351.106036 -351.105092 -351.144396  32.574 -2189.173706 -2204.968107 -2218.008999 -2032.856194
72696    gdb_72697              CC12CCC11CC(C1)O2       2.53167    1.976140    1.612080   1.4496   81.85 -0.2347  0.0837  0.3184   953.6758  0.184093 -387.032876 -387.025602 -387.024658 -387.063793  31.458 -2002.283955 -2016.384082 -2028.238982 -1859.058791
72697    gdb_72698              CC12CCC11CC(C2)O1       2.50704    1.957570    1.607100   1.4864   81.62 -0.2314  0.0874  0.3188   959.1396  0.184162 -387.043845 -387.036503 -387.035558 -387.074835  31.475 -2009.167101 -2023.224558 -2035.078830 -1865.987745
72698    gdb_72699              CC12COC11CC(C1)C2       2.53161    1.946730    1.601180   1.8350   81.32 -0.2407  0.0859  0.3266   956.0039  0.184613 -387.028504 -387.021325 -387.020381 -387.059343  31.053 -1999.540486 -2013.700226 -2025.555126 -1856.266376
72699    gdb_72700              CC12COC11CC(C1)O2       2.57879    2.034040    1.645060   0.7302   74.30 -0.2417  0.0623  0.3040   908.4311  0.159974 -422.943508 -422.936453 -422.935509 -422.974314  29.969 -1809.871498 -1822.331317 -1833.000225 -1679.691618
72700    gdb_72701              CC12COC11CN(C1)C2       2.62209    1.949920    1.596120   1.3803   77.61 -0.2334  0.0795  0.3129   934.8304  0.173082 -403.053066 -403.045975 -403.045030 -403.083891  30.231 -1866.349190 -1879.674972 -1890.936248 -1729.443669
72701    gdb_72702              OC12CCC11CC(C1)C2       2.57248    1.913040    1.612850   1.2566   82.15 -0.2505  0.0812  0.3317   952.5353  0.184761 -387.044951 -387.037668 -387.036724 -387.075841  31.600 -2009.861126 -2023.955606 -2035.810506 -1866.619019
72702    gdb_72703              OC12CCC11CC(C2)O1       2.58521    1.986150    1.652790   1.5842   74.68 -0.2322  0.0759  0.3081   909.2867  0.160288 -422.972418 -422.965218 -422.964274 -423.003331  30.489 -1828.012783 -1840.381613 -1851.050521 -1697.900047
72703    gdb_72704              OC12COC11CC(C1)C2       2.59386    1.990210    1.637550   2.7667   74.54 -0.2434  0.0754  0.3188   908.3498  0.160632 -422.956471 -422.949375 -422.948431 -422.987324  30.105 -1818.005897 -1830.439988 -1841.108896 -1687.855510
72704    gdb_72705              OC12COC11CN(C1)C2       2.69454    1.990620    1.632870   1.0083   70.72 -0.2400  0.0716  0.3116   885.9388  0.149667 -438.984577 -438.977838 -438.976894 -439.015107  28.829 -1687.038494 -1698.807425 -1708.883337 -1563.062796
72705    gdb_72706               CC12CCC11CC2C=C1       2.56884    2.029510    1.597200   0.2599   87.51 -0.2135  0.0142  0.2277   951.7108  0.183334 -349.845681 -349.838382 -349.837437 -349.876479  32.015 -2021.493261 -2035.578328 -2047.432600 -1878.449447
72706    gdb_72707               CC12CCC11OC2C=C1       2.66293    2.067830    1.616400   2.0502   79.69 -0.2265 -0.0061  0.2204   911.4118  0.158534 -385.753662 -385.746418 -385.745474 -385.784472  31.112 -1827.417277 -1839.759124 -1850.428032 -1697.495931
72707    gdb_72708               CC12COC11CC2C=C1       2.64328    2.074090    1.612720   1.8482   79.61 -0.2261  0.0057  0.2318   910.1500  0.159073 -385.752957 -385.745838 -385.744894 -385.783658  30.687 -1826.974883 -1839.395169 -1850.064077 -1696.985139
72708    gdb_72709               CC12NCC11OC2C=C1       2.73045    2.089050    1.626290   1.8117   76.74 -0.2296 -0.0046  0.2249   889.3655  0.146889 -401.786884 -401.779672 -401.778728 -401.817729  30.519 -1699.660210 -1711.132957 -1721.208869 -1576.138201
72709    gdb_72710               CC12OCC11CC2C=C1       2.67171    2.067390    1.620150   1.6419   79.97 -0.2237  0.0089  0.2325   909.4036  0.159045 -385.758828 -385.751642 -385.750698 -385.789627  30.694 -1830.658989 -1843.037231 -1853.706139 -1700.730740
72710    gdb_72711               CC12OCC11NC2C=C1       2.71570    2.069930    1.611020   1.1091   76.62 -0.2247 -0.0014  0.2233   893.6079  0.147073 -401.784772 -401.777571 -401.776627 -401.815626  30.358 -1698.334911 -1709.814560 -1719.890472 -1574.818549
72711    gdb_72712               CC12OCC11OC2C=C1       2.76164    2.092120    1.621980   0.3189   72.74 -0.2402 -0.0155  0.2247   875.0630  0.134022 -421.662245 -421.655021 -421.654077 -421.693194  29.946 -1633.719054 -1644.295718 -1653.778634 -1516.999870
72712    gdb_72713               OC12CCC11CC2C=C1       2.64580    2.073520    1.638090   1.3806   80.43 -0.2059  0.0117  0.2177   900.7575  0.159637 -385.778266 -385.771162 -385.770218 -385.808904  30.911 -1842.856509 -1855.286207 -1865.955115 -1712.827231
72713    gdb_72714               OC12CCC11NC2C=C1       2.70298    2.083400    1.641780   2.6943   76.64 -0.2066  0.0032  0.2097   881.1008  0.147844 -401.806362 -401.799239 -401.798295 -401.837096  30.464 -1711.882830 -1723.411425 -1733.487337 -1588.291167
72714    gdb_72715               OC12CCC11OC2C=C1       2.79481    2.089290    1.661350   1.6765   72.79 -0.2292 -0.0131  0.2161   859.3218  0.135660 -421.690043 -421.683359 -421.682415 -421.720361  29.180 -1651.162549 -1662.078068 -1671.560984 -1534.047407
72715    gdb_72716               OC12COC11CC2C=C1       2.71633    2.126630    1.656850   0.9117   72.39 -0.2210  0.0008  0.2218   858.6111  0.135710 -421.684706 -421.677950 -421.677006 -421.715108  29.218 -1647.813534 -1658.683872 -1668.166788 -1530.751102
72716    gdb_72717                CC12CCC11CC2CC1       2.48545    1.911870    1.530700   0.0968   89.74 -0.2203  0.0871  0.3074  1009.6778  0.208127 -351.070631 -351.063102 -351.062158 -351.101716  32.947 -2162.308790 -2178.026636 -2191.067528 -2006.074109
72717    gdb_72718                CC12CCC11CC2CO1       2.52088    2.015120    1.589670   1.5913   82.89 -0.2176  0.0839  0.3015   955.9422  0.183770 -387.000119 -386.992790 -386.991846 -387.031050  31.605 -1981.728643 -1995.794257 -2007.649157 -1838.512264
72718    gdb_72719                CC12CCC11CC2OC1       2.55393    1.942090    1.551380   1.6178   82.45 -0.2235  0.0722  0.2957   965.9571  0.183915 -386.989093 -386.981744 -386.980799 -387.020129  31.538 -1974.809729 -1988.862793 -2000.717065 -1831.659238
72719    gdb_72720                CC12CCC11CCC2O1       2.58495    1.941640    1.543540   1.8703   82.29 -0.2304  0.0619  0.2923   970.3026  0.183415 -386.984008 -386.976533 -386.975589 -387.015103  32.033 -1971.618845 -1985.592843 -1997.447743 -1828.505378
72720    gdb_72721                CC12COC11CC2CC1       2.56581    1.946980    1.538040   1.8966   81.92 -0.2303  0.0627  0.2930   968.9166  0.183957 -386.977538 -386.970213 -386.969269 -387.008500  31.585 -1967.558862 -1981.626986 -1993.481886 -1824.361936
72721    gdb_72722                CC12COC11CC2OC1       2.62759    1.976840    1.556720   1.2488   74.85 -0.2332  0.0447  0.2779   926.5116  0.159676 -422.893927 -422.886788 -422.885844 -422.924809  30.198 -1778.758974 -1791.166082 -1801.834990 -1648.626785
72722    gdb_72723                CC12COC11CN2CC1       2.58432    2.009320    1.557140   0.7490   78.54 -0.2187  0.0425  0.2612   942.3715  0.171856 -402.997921 -402.990584 -402.989640 -403.028951  31.150 -1831.745207 -1844.916621 -1856.178525 -1694.968325
72723    gdb_72724                CC12OCC11CC2CC1       2.57963    1.949200    1.555610   1.6775   82.26 -0.2347  0.0594  0.2941   965.4455  0.183787 -386.985405 -386.977971 -386.977027 -387.016506  31.689 -1972.495475 -1986.495201 -1998.350101 -1829.385773
72724    gdb_72725                CC12OCC11CC2CO1       2.63087    2.044080    1.610930   2.4482   75.60 -0.2259  0.0547  0.2806   913.9481  0.159262 -422.908847 -422.901611 -422.900667 -422.939824  30.313 -1788.121408 -1800.467648 -1811.136556 -1658.048833
72725    gdb_72726                CC12OCC11CC2OC1       2.65674    1.978630    1.575310   2.3446   75.09 -0.2295  0.0451  0.2746   922.1508  0.159509 -422.903194 -422.895967 -422.895023 -422.934182  30.282 -1784.574100 -1796.925987 -1807.594895 -1654.508427
72726    gdb_72727                CC12OCC11CCC2N1       2.62981    1.967000    1.563460   1.5181   78.95 -0.2366  0.0458  0.2824   944.8117  0.171945 -403.017368 -403.009967 -403.009022 -403.048496  31.173 -1843.948374 -1857.079628 -1868.340904 -1707.232988
72727    gdb_72728                CC12OCC11CCC2O1       2.66914    1.968500    1.551490   0.3135   75.23 -0.2450  0.0316  0.2767   932.3781  0.158659 -422.892545 -422.885032 -422.884088 -422.923843  31.027 -1777.891757 -1790.064176 -1800.733084 -1648.020612
72728    gdb_72729                OC12CCC11CC2CC1       2.56170    1.948510    1.564800   1.3604   82.39 -0.2130  0.0701  0.2830   958.8593  0.184445 -387.002219 -386.994939 -386.993994 -387.033061  31.831 -1983.046412 -1997.142774 -2008.997046 -1839.774184
72729    gdb_72730                OC12CCC11CC2CO1       2.58049    2.060500    1.624210   0.9453   75.60 -0.2079  0.0667  0.2747   906.0648  0.159898 -422.928001 -422.920855 -422.919911 -422.958777  30.590 -1800.140716 -1812.543431 -1823.212339 -1669.942011
72730    gdb_72731                OC12CCC11CC2OC1       2.63046    1.979450    1.586950   2.4836   75.30 -0.2211  0.0572  0.2783   915.6129  0.160142 -422.919203 -422.912128 -422.911184 -422.949945  30.415 -1794.619892 -1807.067160 -1817.736068 -1664.399852
72731    gdb_72732                OC12CCC11CCC2O1       2.71416    1.955030    1.580740   1.7493   74.89 -0.2262  0.0513  0.2776   918.8143  0.160270 -422.917403 -422.910432 -422.909488 -422.948041  30.321 -1793.490375 -1806.002905 -1816.671813 -1663.205074
72732    gdb_72733                OC12COC11CC2CC1       2.62423    1.990360    1.567410   3.0634   74.80 -0.2334  0.0604  0.2938   920.7309  0.159804 -422.905909 -422.898553 -422.897609 -422.937123  30.751 -1786.277787 -1798.548726 -1809.217634 -1656.353931
72733    gdb_72734                OC12COC11CC2OC1       2.71157    2.017510    1.598430   0.5895   67.70 -0.2377  0.0354  0.2731   874.6471  0.136268 -458.824071 -458.817326 -458.816382 -458.854626  28.696 -1598.590473 -1609.467086 -1618.950002 -1481.368026
72734    gdb_72735                CC12CC3CCC13CO2       2.53497    1.658760    1.508590   1.7133   81.74 -0.2349  0.0769  0.3117  1023.1824  0.182786 -387.048953 -387.040863 -387.039919 -387.081217  32.358 -2012.372417 -2025.960497 -2037.815397 -1869.992508
72735    gdb_72736                CC12CC3COC13CO2       2.59821    1.704490    1.540940   1.5560   74.59 -0.2369  0.0629  0.2998   976.2260  0.159076 -422.969715 -422.961921 -422.960977 -423.001709  30.684 -1826.316626 -1838.312716 -1848.981624 -1696.882227
72736    gdb_72737                CC12CC3OCC13CO2       2.62836    1.681320    1.519280   1.0414   74.70 -0.2436  0.0655  0.3091   978.0493  0.159026 -422.967915 -422.960130 -422.959186 -422.999899  30.641 -1825.187110 -1837.188847 -1847.857755 -1695.746436
72737    gdb_72738                CC12CCC11CCC1C2       2.40744    1.655460    1.481480   0.0723   88.93 -0.2438  0.0836  0.3274  1069.4523  0.206640 -351.124186 -351.115833 -351.114889 -351.156718  33.934 -2195.915035 -2211.115813 -2224.156705 -2040.588359
72738    gdb_72739                CC12CCC11CCC1O2       2.46796    1.744960    1.509670   1.5585   81.70 -0.2284  0.0719  0.3003  1017.9204  0.182672 -387.053173 -387.045082 -387.044138 -387.085371  32.529 -2015.020505 -2028.607958 -2040.462858 -1872.599180
72739    gdb_72740                CC12CCC11COC1C2       2.48995    1.680140    1.492200   1.8731   81.78 -0.2354  0.0721  0.3074  1023.6125  0.182985 -387.044992 -387.036982 -387.036038 -387.077132  32.180 -2009.886854 -2023.525135 -2035.380035 -1867.429133
72740    gdb_72741                CC12CCC11OCC1C2       2.46757    1.708110    1.522840   1.5187   81.70 -0.2239  0.0759  0.2998  1018.2615  0.183059 -387.048872 -387.040848 -387.039904 -387.081003  32.209 -2012.321589 -2025.951085 -2037.805985 -1869.858221
72741    gdb_72742                CC12CCC11OCC1O2       2.51542    1.801170    1.546980   0.8706   74.55 -0.2279  0.0560  0.2839   969.2074  0.158954 -422.973952 -422.966172 -422.965228 -423.005858  30.821 -1828.975382 -1840.980257 -1851.649165 -1699.485762
72742    gdb_72743                CC12CN3CCC13CO2       2.63111    1.678020    1.506510   2.3237   78.25 -0.2155  0.0744  0.2899  1001.5693  0.171211 -403.084305 -403.076383 -403.075438 -403.116428  31.421 -1885.951944 -1898.756265 -1910.017542 -1749.860930
72743    gdb_72744                CC12COC11CCC1C2       2.41995    1.730570    1.527710   1.6045   81.57 -0.2261  0.0737  0.2998  1016.9319  0.183014 -387.048515 -387.040488 -387.039544 -387.080667  32.236 -2012.097568 -2025.725181 -2037.580081 -1869.647378
72744    gdb_72745                CC12COC11CCC1O2       2.48294    1.817310    1.543110   1.1630   74.41 -0.2283  0.0590  0.2872   969.8726  0.158943 -422.973475 -422.965718 -422.964774 -423.005337  30.846 -1828.676060 -1840.695368 -1851.364276 -1699.158830
72745    gdb_72746                CC12COC11COC1C2       2.50142    1.755710    1.541990   1.8254   74.48 -0.2397  0.0613  0.3010   971.9620  0.159140 -422.965629 -422.957878 -422.956934 -422.997595  30.567 -1823.752625 -1835.775697 -1846.444605 -1694.300655
72746    gdb_72747                OC12CCC11CCC1C2       2.47009    1.680200    1.504610   1.1872   81.93 -0.2379  0.0773  0.3153  1021.9700  0.182851 -387.050924 -387.042684 -387.041739 -387.083593  32.934 -2013.609238 -2027.103191 -2038.957464 -1871.483469
72747    gdb_72748                OC12CCC11CCN1C2       2.53987    1.711520    1.484970   1.8146   78.45 -0.2072  0.0648  0.2721  1002.1212  0.171558 -403.087769 -403.079836 -403.078892 -403.120065  31.792 -1888.125635 -1900.923054 -1912.184958 -1752.143180
72748    gdb_72749                OC12CCC11COC1C2       2.56059    1.701640    1.512970   2.4094   74.76 -0.2357  0.0723  0.3079   976.9756  0.159128 -422.971006 -422.963097 -422.962153 -423.003182  31.212 -1827.126740 -1839.050666 -1849.719574 -1697.806548
72749    gdb_72750                OC12CCC11OCC1C2       2.53616    1.728570    1.525300   2.7950   74.84 -0.2278  0.0680  0.2957   975.9122  0.159272 -422.972248 -422.964416 -422.963471 -423.004316  31.140 -1827.906107 -1839.878351 -1850.546631 -1698.518143
72750    gdb_72751                OC12CNC11COC1C2       2.58865    1.739930    1.521250   1.3871   71.33 -0.2235  0.0625  0.2861   950.9742  0.148305 -439.013597 -439.006056 -439.005111 -439.045331  30.159 -1705.248805 -1716.514474 -1726.589758 -1582.028628
72751    gdb_72752                OC12COC11CCC1C2       2.49860    1.742980    1.516750   2.3463   74.58 -0.2280  0.0573  0.2853   977.0835  0.159485 -422.974515 -422.966800 -422.965855 -423.006430  31.004 -1829.328670 -1841.374332 -1852.042613 -1699.844697
72752    gdb_72753                OC12COC11COC1C2       2.57737    1.777950    1.539820   1.2757   67.48 -0.2408  0.0571  0.2979   929.4093  0.135646 -458.891757 -458.884329 -458.883384 -458.923469  29.298 -1641.064047 -1651.512072 -1660.994360 -1524.567628
72753    gdb_72754              CC12CC(=O)C=C1CO2       3.19745    1.416590    1.176990   2.9091   75.88 -0.2423 -0.0531  0.1892  1062.6963  0.135540 -421.821698 -421.813978 -421.813034 -421.853745  30.056 -1733.777247 -1744.042666 -1753.525582 -1617.747067
72754    gdb_72755              CC12CCC1=CC(=N)O2       3.12143    1.506770    1.218440   3.8796   82.12 -0.2355 -0.0305  0.2050  1061.1910  0.148462 -401.949920 -401.942249 -401.941305 -401.981716  30.608 -1801.966767 -1813.151487 -1823.227400 -1679.041519
72755    gdb_72756              CC12CCC1=CC(=O)C2       3.07512    1.394410    1.158330   4.1490   83.50 -0.2316 -0.0383  0.1932  1111.0358  0.159807 -385.907361 -385.899469 -385.898524 -385.939505  31.462 -1923.864783 -1935.800004 -1946.468285 -1794.780534
72756    gdb_72757              CC12CCC1=CC(=O)N2       3.13755    1.458750    1.185650   4.5960   79.69 -0.2392 -0.0274  0.2119  1072.7430  0.149038 -401.975024 -401.967345 -401.966401 -402.006786  30.756 -1817.719753 -1828.899453 -1838.975365 -1694.773170
72757    gdb_72758              CC12CCC1=CC(=O)O2       3.13691    1.508760    1.221240   5.1356   75.83 -0.2620 -0.0432  0.2188  1039.4284  0.136397 -421.852874 -421.845372 -421.844428 -421.884573  29.593 -1753.340467 -1763.742684 -1773.225600 -1637.091915
72758    gdb_72759              CC12CNC1=CC(=N)O2       3.18931    1.510610    1.226080   4.2426   79.17 -0.2277 -0.0318  0.1960  1037.0490  0.136588 -417.981156 -417.973467 -417.972523 -418.013088  30.256 -1672.963467 -1683.247712 -1692.730628 -1556.500934
72759    gdb_72760              CC12CNC1=CC(=O)C2       3.14243    1.417660    1.181180   4.8841   80.48 -0.2230 -0.0186  0.2044  1076.1055  0.148946 -401.955843 -401.948114 -401.947170 -401.987776  30.682 -1805.683503 -1816.831828 -1826.907740 -1682.844224
72760    gdb_72761              CC12CNC1=CC(=O)N2       3.20589    1.476530    1.205640   4.6134   76.18 -0.2263 -0.0148  0.2115  1040.7444  0.138036 -418.017542 -418.010027 -418.009083 -418.049180  29.916 -1695.796009 -1706.189441 -1715.672357 -1579.148989
72761    gdb_72762              CC12CNC1=CC(=O)O2       3.20246    1.522680    1.238630   5.2397   72.47 -0.2397 -0.0290  0.2107  1010.2039  0.125234 -437.894561 -437.887183 -437.886239 -437.926170  28.914 -1630.895263 -1640.486111 -1649.376031 -1520.967609
72762    gdb_72763              OC12CCC1=CC(=O)C2       3.22109    1.396510    1.163250   2.8522   76.39 -0.2380 -0.0478  0.1902  1067.6518  0.135972 -421.831799 -421.824104 -421.823160 -421.863862  30.382 -1740.115715 -1750.396822 -1759.879738 -1624.095576
72763    gdb_72764              OC12CNC1=CC(=O)C2       3.27571    1.427350    1.186990   3.9975   73.85 -0.2286 -0.0261  0.2026  1032.9378  0.125070 -437.878822 -437.871284 -437.870340 -437.910621  29.675 -1621.018899 -1630.509345 -1639.399265 -1511.210472
72764    gdb_72765               CC12CCC1=CC1CC21       2.66088    1.706950    1.449430   0.4362   88.17 -0.2166  0.0196  0.2361  1024.2307  0.184161 -349.928361 -349.920708 -349.919764 -349.959797  32.035 -2073.375705 -2087.238634 -2099.093534 -1930.732241
72765    gdb_72766               CC12CCC1=CC1NC21       2.67199    1.744590    1.469840   1.1058   84.70 -0.2227  0.0135  0.2362   997.6057  0.172823 -365.968186 -365.960659 -365.959714 -365.999563  31.182 -1949.762079 -1962.814894 -1974.076171 -1813.458967
72766    gdb_72767               CC12CCC1=CC1OC21       2.68345    1.767660    1.479780   1.6160   80.51 -0.2351  0.0006  0.2357   976.1989  0.160047 -385.852528 -385.845077 -385.844132 -385.883899  30.447 -1889.456582 -1901.668535 -1912.336815 -1759.887269
72767    gdb_72768               CC12COC1=NC1CC21       2.74210    1.812900    1.502640   3.5992   75.27 -0.2356  0.0088  0.2445   947.4334  0.148989 -401.907821 -401.900578 -401.899634 -401.939051  29.343 -1775.549266 -1787.002560 -1797.078472 -1652.268848
72768    gdb_72769               CC12OCC1=CC1CC21       2.73941    1.767660    1.489910   1.3029   80.79 -0.2292  0.0016  0.2308   973.1599  0.160142 -385.845224 -385.837767 -385.836823 -385.876593  30.504 -1884.873256 -1897.081444 -1907.750352 -1755.302688
72769    gdb_72770               CC12OCC1=CC1NC21       2.76819    1.782200    1.497510   2.2604   77.35 -0.2331 -0.0036  0.2294   953.0119  0.148555 -401.880453 -401.873079 -401.872135 -401.911819  29.740 -1758.375599 -1769.746690 -1779.822602 -1635.180522
72770    gdb_72771               CC12OCC1=CC1OC21       2.78249    1.803420    1.506790   2.4740   73.22 -0.2472 -0.0171  0.2301   932.4972  0.135779 -421.763480 -421.756176 -421.755231 -421.794857  28.995 -1697.244928 -1707.771391 -1717.253680 -1580.794317
72771    gdb_72772               OC12CCC1=CC1CC21       2.76091    1.711260    1.461240   1.2627   81.01 -0.2289  0.0088  0.2377   980.5249  0.160681 -385.856022 -385.848660 -385.847716 -385.887239  30.755 -1891.649098 -1903.916899 -1914.585807 -1761.983149
72772    gdb_72773               OC12CCC1=CC1NC21       2.77049    1.747310    1.480580   1.7145   77.55 -0.2319  0.0024  0.2343   954.5368  0.149199 -401.894798 -401.887521 -401.886577 -401.926001  29.990 -1767.377216 -1778.809175 -1788.885087 -1644.079855
72773    gdb_72774               OC12CCC1=CC1OC21       2.78080    1.771280    1.489510   1.7146   73.34 -0.2472 -0.0111  0.2361   933.3690  0.136401 -421.777712 -421.770511 -421.769567 -421.808907  29.260 -1706.175636 -1716.766733 -1726.249649 -1589.610819
72774    gdb_72775               OC12CNC1=NC1CC21       2.79427    1.812210    1.502730   1.6919   72.68 -0.2204  0.0062  0.2265   923.8847  0.137837 -417.956933 -417.949806 -417.948862 -417.988002  29.158 -1657.763316 -1668.400221 -1677.883137 -1540.759243
72775    gdb_72776               OC12COC1=NC1CC21       2.82240    1.829330    1.508270   3.0072   68.34 -0.2417 -0.0054  0.2363   905.4875  0.125297 -437.830516 -437.823549 -437.822605 -437.861517  28.153 -1590.706450 -1600.555203 -1609.445123 -1480.397270
72776    gdb_72777                CC12CCC1=CCC2=O       2.39003    1.744750    1.334870   2.4092   82.16 -0.2332 -0.0143  0.2189  1037.1421  0.159157 -385.896960 -385.888776 -385.887832 -385.929502  31.840 -1917.338062 -1929.090050 -1939.758958 -1788.503561
72777    gdb_72778                CC12CCC1=CNC2=O       2.56854    1.789220    1.308040   3.0143   78.79 -0.2057 -0.0038  0.2019  1007.7466  0.148769 -401.965540 -401.957610 -401.956666 -401.997590  31.067 -1811.768458 -1822.790653 -1832.866565 -1689.002597
72778    gdb_72779                CC12CNC1=NCC2=O       2.43851    1.793150    1.368370   2.1812   73.83 -0.2333 -0.0292  0.2041   984.8486  0.136886 -418.000165 -417.992311 -417.991367 -418.032381  29.955 -1684.891785 -1695.072491 -1704.555407 -1568.607465
72779    gdb_72780                CC12COC1=NCC2=O       2.47043    1.785460    1.372040   2.6141   69.36 -0.2444 -0.0388  0.2056   968.2792  0.124227 -437.872809 -437.865076 -437.864132 -437.904974  29.094 -1617.245688 -1626.613770 -1635.503690 -1507.666929
72780    gdb_72781                CC12NCC1=CCC2=O       2.36521    1.778620    1.389000   2.5460   78.54 -0.2308 -0.0209  0.2099  1005.0913  0.147739 -401.929840 -401.921708 -401.920764 -401.962428  31.208 -1789.366386 -1800.261825 -1810.337737 -1666.938125
72781    gdb_72782                CC12NCC1=CNC2=O       2.56457    1.832550    1.331950   3.6272   75.49 -0.2099 -0.0155  0.1944   980.3187  0.137363 -417.997179 -417.989342 -417.988398 -418.029186  30.409 -1683.018044 -1693.209417 -1702.692333 -1566.602574
72782    gdb_72783                CC12OCC1=CCC2=O       2.39998    1.805730    1.383110   3.3812   74.83 -0.2362 -0.0255  0.2107   987.9326  0.135002 -421.808083 -421.800101 -421.799157 -421.840466  30.390 -1725.233712 -1735.334724 -1744.817640 -1609.414375
72783    gdb_72784                CC12OCC1=CNC2=O       2.57786    1.870230    1.344960   3.7644   71.69 -0.2202 -0.0285  0.1917   959.4435  0.124593 -437.875091 -437.867379 -437.866435 -437.907017  29.562 -1618.677663 -1628.058923 -1636.948843 -1508.948929
72784    gdb_72785                OC12CCC1=CCC2=O       2.49601    1.770950    1.322880   1.8434   75.32 -0.2364 -0.0256  0.2107   998.0506  0.135548 -421.819462 -421.811554 -421.810610 -421.851912  30.574 -1732.374136 -1742.521584 -1752.004500 -1616.596843
72785    gdb_72786                OC12CCC1=CNC2=O       2.68517    1.834480    1.305950   3.1414   71.95 -0.2185 -0.0197  0.1987   963.5902  0.125245 -437.889016 -437.881483 -437.880539 -437.920714  29.616 -1627.415726 -1636.909310 -1645.799230 -1517.543920
72786    gdb_72787                OC12CNC1=NCC2=O       2.50495    1.823260    1.353890   1.1072   67.24 -0.2301 -0.0476  0.1825   948.5604  0.112807 -453.915705 -453.907918 -453.906974 -453.948118  29.029 -1495.559142 -1504.004159 -1512.301083 -1392.513380
72787    gdb_72788                OC12COC1=NCC2=O       2.54497    1.817440    1.349910   1.4131   62.71 -0.2412 -0.0597  0.1815   933.3476  0.100055 -473.787730 -473.780027 -473.779083 -473.820178  28.193 -1427.524617 -1435.133791 -1442.837719 -1331.238381
72788    gdb_72789                 CC12CCC1=CCCC2       2.49998    1.613960    1.234380   0.2851   92.05 -0.2244  0.0323  0.2567  1137.5365  0.207911 -351.166641 -351.158322 -351.157378 -351.198819  34.170 -2222.555929 -2237.778043 -2250.818935 -2067.007116
72789    gdb_72790                 CC12CCC1=CCCO2       2.50531    1.685910    1.333880   1.0392   85.14 -0.2329  0.0167  0.2496  1068.3104  0.183544 -387.086026 -387.077889 -387.076945 -387.118180  32.869 -2035.636058 -2049.194645 -2061.049545 -1893.187123
72790    gdb_72791                 CC12CCC1=CCOC2       2.60603    1.656140    1.275610   1.3679   85.19 -0.2333  0.0233  0.2566  1077.4142  0.183909 -387.082463 -387.074391 -387.073447 -387.114464  32.565 -2033.400244 -2046.999619 -2058.854519 -1890.855299
72791    gdb_72792                 CC12CCCC=C1CO2       2.57920    1.641780    1.258700   1.6803   84.35 -0.2332  0.0204  0.2536  1088.5655  0.183896 -387.086817 -387.078687 -387.077743 -387.118946  32.665 -2036.132418 -2049.695398 -2061.550298 -1893.667795
72792    gdb_72793                 CC12CNC1=NCCO2       2.52485    1.783830    1.401200   1.2751   76.64 -0.2307  0.0204  0.2511  1001.6775  0.161078 -419.194047 -419.186123 -419.185179 -419.226139  31.161 -1806.211865 -1818.125751 -1828.794659 -1676.478772
72793    gdb_72794                 CC12COC1=NCCC2       2.53114    1.727400    1.301670   3.6759   79.22 -0.2375  0.0312  0.2687  1049.0047  0.173180 -403.152547 -403.144587 -403.143643 -403.184661  31.413 -1928.774413 -1941.554889 -1952.816793 -1792.677751
72794    gdb_72795                 CC12COC1=NCCN2       2.52614    1.755620    1.387520   3.7650   75.45 -0.2235  0.0196  0.2431  1007.5732  0.161714 -419.190900 -419.183071 -419.182127 -419.222836  30.968 -1804.237095 -1816.210594 -1826.879502 -1674.406110
72795    gdb_72796                 CC12COC1=NCCO2       2.53608    1.803280    1.413030   2.4863   72.12 -0.2496  0.0111  0.2607   981.2045  0.148611 -439.069863 -439.062089 -439.061145 -439.101886  30.128 -1740.556226 -1751.675686 -1761.751598 -1617.517399
72796    gdb_72797                 CC12COCC=C1CO2       2.68561    1.693450    1.300730   1.6301   77.63 -0.2388  0.0098  0.2486  1028.1906  0.159858 -423.000849 -422.992987 -422.992043 -423.032751  31.057 -1845.853492 -1857.806910 -1868.475818 -1716.361362
72797    gdb_72798                 OC12CCC1=CCCC2       2.58523    1.646040    1.255880   1.4658   85.24 -0.2329  0.0234  0.2563  1087.6769  0.184171 -387.093918 -387.085852 -387.084908 -387.125894  33.010 -2040.588359 -2054.191500 -2066.046400 -1898.027727
72798    gdb_72799                 OC12CCC1=CCOC2       2.70851    1.684300    1.288590   1.7576   77.90 -0.2400  0.0127  0.2527  1030.2917  0.160409 -423.010063 -423.002308 -423.001364 -423.041875  31.215 -1851.635359 -1863.655922 -1874.324830 -1722.086754
72799    gdb_72800                 OC12CNC1=NCCC2       2.58297    1.758410    1.304020   1.7516   76.93 -0.2227  0.0224  0.2452  1021.9852  0.162033 -419.201718 -419.193960 -419.193016 -419.233493  31.198 -1811.025487 -1823.043539 -1833.712447 -1681.093473
72800    gdb_72801                 OC12COC1=NCCC2       2.59047    1.777310    1.315100   2.3631   72.43 -0.2414  0.0111  0.2525  1001.3831  0.149455 -439.077518 -439.069858 -439.068914 -439.109312  30.255 -1745.359808 -1756.550803 -1766.626715 -1622.177281
72801    gdb_72802              CC12CCC1C(=O)C=C2       2.67291    1.556840    1.281550   3.6488   81.51 -0.2312 -0.0429  0.1882  1061.3891  0.160082 -385.922251 -385.914246 -385.913301 -385.954820  31.181 -1933.208392 -1945.072705 -1955.740985 -1804.390834
72802    gdb_72803              CC12CCN1C(=O)C=C2       2.73456    1.726300    1.315040   4.3463   77.76 -0.2402 -0.0342  0.2060  1007.6599  0.149073 -401.978889 -401.971246 -401.970301 -402.010721  30.031 -1820.145075 -1831.347366 -1841.422650 -1697.242418
72803    gdb_72804              CC12COC1C(=O)C=C2       2.76515    1.592810    1.304010   4.6746   74.65 -0.2331 -0.0567  0.1764  1016.2475  0.136218 -421.837040 -421.829319 -421.828375 -421.869191  29.497 -1743.404490 -1753.669282 -1763.152198 -1627.439571
72804    gdb_72805              CC12OCC1C(=O)C=C2       2.86076    1.552840    1.300000   2.4007   74.22 -0.2438 -0.0555  0.1883  1015.9985  0.136115 -421.845264 -421.837553 -421.836609 -421.877397  29.618 -1748.565124 -1758.836191 -1768.319107 -1632.588910
72805    gdb_72806              OC12CCC1C(=O)C=C2       2.71821    1.580500    1.295630   4.1559   74.25 -0.2368 -0.0503  0.1865  1013.2793  0.136202 -421.845534 -421.837736 -421.836791 -421.877894  30.171 -1748.734551 -1758.951025 -1768.433314 -1632.900782
72806    gdb_72807              OC12CNC1C(=O)C=C2       2.81192    1.586140    1.294850   2.8408   70.85 -0.2223 -0.0563  0.1660   991.5432  0.125180 -437.881860 -437.874352 -437.873408 -437.913666  29.314 -1622.925272 -1632.434543 -1641.324463 -1513.121237
72807    gdb_72808              OC12COC1C(=O)C=C2       2.80766    1.621920    1.316580   5.0613   67.56 -0.2389 -0.0641  0.1748   967.8255  0.112179 -457.758709 -457.751107 -457.750163 -457.790867  28.548 -1557.917849 -1566.479582 -1574.776506 -1455.072262
72808    gdb_72809               CC12CCC(=O)C1CO2       2.71482    1.505750    1.289870   1.9569   74.53 -0.2398 -0.0222  0.2176  1059.2594  0.159223 -423.049661 -423.041512 -423.040568 -423.082292  31.474 -1876.483461 -1888.256785 -1898.925693 -1747.448785
72809    gdb_72810               CC12CCC1C(=N)OC2       2.67432    1.583220    1.261740   3.1875   79.47 -0.2525  0.0264  0.2789  1075.6828  0.172495 -403.166986 -403.158838 -403.157894 -403.199636  31.819 -1937.835016 -1950.497520 -1961.759424 -1802.074699
72810    gdb_72811               CC12CCC1C(=O)CC2       2.53804    1.507970    1.259180   2.9605   81.51 -0.2309 -0.0147  0.2162  1108.3270  0.183205 -387.122268 -387.113891 -387.112947 -387.155229  33.000 -2058.378240 -2071.786224 -2083.641124 -1916.435704
72811    gdb_72812               CC12CCC1C(=O)CO2       2.61572    1.599740    1.270570   2.2066   74.68 -0.2372 -0.0269  0.2103  1055.5809  0.158755 -423.044534 -423.036324 -423.035380 -423.077416  31.653 -1873.266222 -1885.001268 -1895.670176 -1744.389051
72812    gdb_72813               CC12CCC1C(=O)NC2       2.65079    1.569530    1.247430   3.7819   78.39 -0.2340  0.0335  0.2675  1078.6002  0.172840 -403.193807 -403.185602 -403.184658 -403.226411  32.109 -1954.665435 -1967.292171 -1978.554075 -1818.876252
72813    gdb_72814               CC12CCC1C(=O)OC2       2.68582    1.590420    1.260550   4.4647   74.26 -0.2585  0.0115  0.2699  1055.6339  0.160415 -423.069169 -423.061200 -423.060255 -423.101628  30.828 -1888.724906 -1900.611182 -1911.279462 -1759.582299
72814    gdb_72815               CC12CCN1C(=O)CC2       2.50373    1.698960    1.263500   3.8980   78.86 -0.2366  0.0195  0.2561  1065.0656  0.172480 -403.185099 -403.176984 -403.176040 -403.217581  31.786 -1949.201086 -1961.884298 -1973.146202 -1813.335348
72815    gdb_72816               CC12CCN1C(=O)NC2       2.65016    1.688370    1.291090   4.4153   74.91 -0.2336  0.0517  0.2853  1034.2216  0.161325 -419.243440 -419.235277 -419.234333 -419.276412  31.217 -1837.206417 -1848.970329 -1859.639237 -1708.025532
72816    gdb_72817               CC12CCN1C(=O)OC2       2.69275    1.699570    1.301040   5.1536   71.11 -0.2533  0.0360  0.2893  1014.2399  0.149087 -439.119901 -439.112091 -439.111146 -439.152396  29.751 -1771.955522 -1783.052391 -1793.127675 -1649.212879
72817    gdb_72818               CC12CNC(=O)C1CO2       2.82193    1.552390    1.267810   3.0341   71.41 -0.2422  0.0259  0.2682  1037.1747  0.148882 -439.119345 -439.111348 -439.110404 -439.151895  30.547 -1771.606627 -1782.586152 -1792.662064 -1648.898497
72818    gdb_72819               CC12CNC1C(=N)OC2       2.63127    1.560960    1.305410   3.5292   76.48 -0.2362  0.0212  0.2574  1056.0308  0.161438 -419.202960 -419.194964 -419.194020 -419.235390  31.001 -1811.804853 -1823.673558 -1834.342466 -1682.283858
72819    gdb_72820               CC12CNC1C(=O)CN2       2.62275    1.525180    1.313020   3.5200   75.02 -0.2203 -0.0190  0.2013  1056.0483  0.160288 -419.198324 -419.190053 -419.189109 -419.231090  31.983 -1808.895721 -1820.591862 -1831.260770 -1679.585569
72820    gdb_72821               CC12CNC1C(=O)CO2       2.63749    1.564260    1.319750   2.8994   71.58 -0.2245 -0.0271  0.1974  1033.4682  0.147432 -439.079396 -439.071180 -439.070236 -439.112363  31.095 -1746.538270 -1757.380370 -1767.456282 -1624.091811
72821    gdb_72822               CC12CNC1C(=O)OC2       2.65273    1.561160    1.298870   5.0376   70.99 -0.2368  0.0059  0.2427  1038.0064  0.149259 -439.103648 -439.095789 -439.094844 -439.136035  30.071 -1761.756618 -1772.822739 -1782.898024 -1638.946204
72822    gdb_72823               CC12COC(=N)C1CO2       2.84450    1.558790    1.285550   2.4238   72.52 -0.2609  0.0178  0.2787  1035.3979  0.148491 -439.092248 -439.084297 -439.083353 -439.124866  30.256 -1754.603015 -1765.611406 -1775.687318 -1631.937556
72823    gdb_72824               CC12COC(=O)C1CO2       2.86278    1.569470    1.281470   3.7763   67.37 -0.2661  0.0024  0.2685  1015.0339  0.136380 -458.993554 -458.985783 -458.984839 -459.025977  29.274 -1704.942581 -1715.175370 -1724.658286 -1588.892321
72824    gdb_72825               CC12COC1C(=N)OC2       2.72037    1.580010    1.296920   4.2495   72.72 -0.2551  0.0046  0.2597  1036.8693  0.148589 -439.082481 -439.074495 -439.073551 -439.115222  30.141 -1748.474135 -1759.460562 -1769.536474 -1625.885859
72825    gdb_72826               CC12COC1C(=O)CC2       2.59269    1.514600    1.310300   3.8972   74.51 -0.2312 -0.0305  0.2007  1061.4528  0.159489 -423.039377 -423.031227 -423.030283 -423.072083  31.305 -1870.030158 -1881.802855 -1892.471763 -1741.042546
72826    gdb_72827               CC12COC1C(=O)CN2       2.67153    1.556760    1.310190   3.9262   71.45 -0.2291 -0.0336  0.1956  1034.4619  0.147823 -439.078241 -439.070161 -439.069217 -439.110877  30.852 -1745.813497 -1756.740938 -1766.816850 -1623.159333
72827    gdb_72828               CC12COC1C(=O)CO2       2.68416    1.591690    1.319260   2.8225   67.88 -0.2371 -0.0423  0.1948  1012.2040  0.135021 -458.958666 -458.950661 -458.949717 -458.991407  29.982 -1683.050047 -1693.135999 -1702.618915 -1567.199335
72828    gdb_72829               CC12COC1C(=O)NC2       2.70861    1.578630    1.269150   5.1478   71.36 -0.2305  0.0133  0.2437  1040.1378  0.149025 -439.108704 -439.100697 -439.099752 -439.141314  30.397 -1764.929303 -1775.902553 -1785.977838 -1642.258824
72829    gdb_72830               CC12COC1C(=O)OC2       2.74558    1.594660    1.283550   5.3082   67.31 -0.2515 -0.0088  0.2428  1018.1787  0.136465 -458.982537 -458.974702 -458.973758 -459.015169  29.203 -1698.029314 -1708.221943 -1717.704859 -1582.110204
72830    gdb_72831               NC12COC1C(=N)OC2       2.71384    1.591870    1.310830   4.6561   69.36 -0.2551  0.0047  0.2598  1011.2478  0.137580 -455.125746 -455.117834 -455.116890 -455.158687  29.765 -1627.019140 -1637.162823 -1646.645739 -1510.933740
72831    gdb_72832               NC12COC1C(=O)OC2       2.73531    1.605020    1.296580   5.8412   63.97 -0.2525 -0.0090  0.2435   993.1979  0.125423 -475.025801 -475.018020 -475.017075 -475.058810  28.827 -1576.573692 -1585.911026 -1594.800318 -1467.268527
72832    gdb_72833               OC12CCC1C(=N)OC2       2.64905    1.556760    1.300480   4.0843   72.80 -0.2529  0.0263  0.2792  1035.1552  0.148713 -439.090885 -439.082927 -439.081982 -439.123413  30.784 -1753.747720 -1764.751718 -1774.827003 -1631.025785
72833    gdb_72834               OC12CCC1C(=O)CC2       2.56584    1.518950    1.276320   3.7041   74.50 -0.2343 -0.0170  0.2173  1061.4511  0.159316 -423.048076 -423.039830 -423.038886 -423.081269  32.001 -1875.488859 -1887.201315 -1897.870223 -1746.806843
72834    gdb_72835               OC12CCC1C(=O)NC2       2.68405    1.588610    1.257210   4.3715   71.43 -0.2381  0.0299  0.2680  1032.2569  0.148907 -439.118150 -439.110104 -439.109160 -439.150791  31.124 -1770.856753 -1781.805530 -1791.881442 -1648.205727
72835    gdb_72836               OC12CCC1C(=O)OC2       2.71577    1.608670    1.269190   4.6885   67.30 -0.2622  0.0076  0.2698  1010.2126  0.136390 -458.992658 -458.984812 -458.983868 -459.025254  29.888 -1704.380332 -1714.566059 -1724.048975 -1588.438632
72836    gdb_72837               OC12CNC1C(=N)OC2       2.73135    1.564650    1.302700   2.3104   69.42 -0.2402  0.0137  0.2539  1012.3123  0.137644 -455.127664 -455.119932 -455.118987 -455.159877  29.906 -1628.222703 -1638.479337 -1647.961626 -1511.680476
72837    gdb_72838               OC12CNC1C(=O)CC2       2.58886    1.510840    1.318960   3.7791   71.10 -0.2216 -0.0191  0.2025  1035.7596  0.148204 -439.084364 -439.076257 -439.075313 -439.117042  31.308 -1749.655734 -1760.566233 -1770.642145 -1627.027926
72838    gdb_72839               OC12CNC1C(=O)NC2       2.67900    1.568430    1.291940   4.7159   68.17 -0.2244  0.0240  0.2484  1013.4643  0.137776 -455.152675 -455.144773 -455.143829 -455.185076  30.334 -1643.917330 -1654.067288 -1663.550204 -1527.493075
72839    gdb_72840               OC12CNC1C(=O)OC2       2.71194    1.581390    1.314470   5.2729   64.11 -0.2429  0.0018  0.2447   989.9851  0.125307 -475.027351 -475.019677 -475.018733 -475.059588  29.079 -1577.546331 -1586.950808 -1595.840728 -1467.756729
72840    gdb_72841               OC12COC1C(=N)OC2       2.74754    1.592810    1.312520   4.7263   65.84 -0.2613 -0.0004  0.2609   991.4061  0.124556 -475.004265 -474.996399 -474.995455 -475.037165  29.176 -1563.059658 -1572.343654 -1581.233574 -1453.686094
72841    gdb_72842               OC12COC1C(=O)CC2       2.62836    1.534540    1.325550   4.5572   67.57 -0.2360 -0.0344  0.2016  1013.2269  0.135583 -458.963496 -458.955518 -458.954574 -458.996114  30.309 -1686.080915 -1696.183810 -1705.666726 -1570.153020
72842    gdb_72843               OC12COC1C(=O)NC2       2.73863    1.596330    1.281920   5.7304   64.52 -0.2361  0.0083  0.2445   993.9291  0.124940 -475.031146 -475.023265 -475.022321 -475.063832  29.466 -1579.927727 -1589.202311 -1598.092231 -1470.419877
72843    gdb_72844               OC12COC1C(=O)OC2       2.76917    1.606900    1.297910   5.5967   60.50 -0.2585 -0.0140  0.2445   973.2327  0.112363 -494.904184 -494.896453 -494.895509 -494.937092  28.253 -1512.528868 -1521.009025 -1529.305949 -1409.897889
72844    gdb_72845               CC12CC(C#C)C1CO2       3.46767    1.250490    1.085980   1.6198   81.37 -0.2412  0.0441  0.2853  1165.0185  0.157722 -385.829515 -385.820852 -385.819907 -385.862797  33.359 -1875.015717 -1886.467129 -1897.135410 -1746.645574
72845    gdb_72846               CC12CC(C#N)C1CO2       3.47540    1.260880    1.093930   4.3473   75.92 -0.2563  0.0237  0.2800  1134.8145  0.147547 -401.937451 -401.929156 -401.928211 -401.970583  31.215 -1794.142357 -1804.935512 -1815.010797 -1672.055461
72846    gdb_72847               CC12CCC1C(C2)C#C       2.99675    1.195780    1.028170   0.9338   89.18 -0.2490  0.0495  0.2985  1257.1986  0.181612 -349.903416 -349.894480 -349.893536 -349.937045  34.981 -2057.722493 -2070.780328 -2082.635228 -1916.455157
72847    gdb_72848               CC12CCC1C(C2)C#N       2.99412    1.203450    1.033110   4.3961   83.56 -0.2824  0.0302  0.3126  1227.0209  0.171510 -366.012387 -366.003839 -366.002895 -366.045858  32.788 -1977.498605 -1989.910733 -2001.172637 -1842.509496
72848    gdb_72849               CC12CCC1C(N2)C#N       3.06032    1.228490    1.044760   4.9915   80.13 -0.2437  0.0197  0.2634  1198.8984  0.159929 -382.053098 -382.044676 -382.043732 -382.086233  32.269 -1854.440952 -1866.042966 -1876.711874 -1725.618375
72849    gdb_72850               CC12CCC1C(O2)C#C       3.03705    1.308530    1.094130   1.7774   81.70 -0.2503  0.0260  0.2763  1168.8679  0.157527 -385.829397 -385.820705 -385.819761 -385.862756  33.443 -1874.941671 -1886.374885 -1897.043793 -1746.619846
72850    gdb_72851               CC12CCC1C(O2)C#N       3.03908    1.320560    1.102410   4.4759   76.21 -0.2724  0.0052  0.2776  1138.4511  0.147260 -401.935576 -401.927248 -401.926304 -401.968698  31.388 -1792.965778 -1803.738225 -1813.814137 -1670.872607
72851    gdb_72852               CC12CCN1C(C2)C#N       3.07217    1.254440    1.083160   5.1611   79.82 -0.2361  0.0159  0.2521  1174.6686  0.159735 -382.046529 -382.038152 -382.037207 -382.079864  31.947 -1850.318846 -1861.949097 -1872.617378 -1721.621770
72852    gdb_72853               CC12CNC1C(N2)C#N       3.05865    1.267090    1.065410   5.1459   76.60 -0.2405  0.0221  0.2626  1162.2865  0.148487 -398.091390 -398.083031 -398.082086 -398.124447  31.766 -1729.865355 -1740.617722 -1750.693007 -1607.371206
72853    gdb_72854               CC12CNC1C(O2)C#C       3.07246    1.328180    1.103950   2.6036   78.24 -0.2279  0.0257  0.2536  1141.2318  0.146194 -401.866889 -401.858332 -401.857388 -401.899968  32.827 -1749.864067 -1760.492815 -1770.568727 -1627.743913
72854    gdb_72855               CC12CNC1C(O2)C#N       3.07631    1.338500    1.110880   4.7796   72.87 -0.2453  0.0049  0.2502  1112.1197  0.135849 -417.973038 -417.964830 -417.963886 -418.005917  30.816 -1667.869349 -1677.827917 -1687.310833 -1552.001067
72855    gdb_72856               CC12COC1C(C2)C#C       2.98697    1.252590    1.062600   1.8824   81.58 -0.2408  0.0411  0.2819  1193.3842  0.157826 -385.825900 -385.817214 -385.816269 -385.859399  33.246 -1872.747272 -1884.184251 -1894.852532 -1744.513298
72856    gdb_72857               CC12COC1C(C2)C#N       3.00047    1.254540    1.063300   4.2651   76.23 -0.2635  0.0218  0.2853  1167.2591  0.147709 -401.933810 -401.925524 -401.924580 -401.967011  31.089 -1791.857597 -1802.656399 -1812.732311 -1669.813999
72857    gdb_72858               CC12COC1C(N2)C#C       3.08870    1.260600    1.061210   1.3609   78.43 -0.2323  0.0335  0.2658  1175.0300  0.146279 -401.865872 -401.857329 -401.856384 -401.899029  32.692 -1749.225891 -1759.863423 -1769.938708 -1627.154682
72858    gdb_72859               CC12COC1C(N2)C#N       3.09561    1.266760    1.064660   4.6250   73.02 -0.2523  0.0136  0.2659  1146.8038  0.135969 -417.972972 -417.964776 -417.963832 -418.005950  30.664 -1667.827933 -1677.794031 -1687.276947 -1552.021775
72859    gdb_72860               CC12COC1C(O2)C#C       3.08112    1.333590    1.106210   1.5875   74.49 -0.2517  0.0183  0.2700  1123.9693  0.133662 -421.748933 -421.740523 -421.739578 -421.781986  31.747 -1688.116554 -1697.948993 -1707.431281 -1572.717649
72860    gdb_72861               CC12COC1C(O2)C#N       3.08476    1.342590    1.111900   3.7588   69.19 -0.2739 -0.0033  0.2706  1095.8380  0.123305 -437.853809 -437.845746 -437.844801 -437.886666  29.740 -1605.323017 -1614.484021 -1623.373313 -1496.178494
72861    gdb_72862               OC12CCC1C(C2)C#C       3.10632    1.200480    1.029370   0.4496   81.84 -0.2437  0.0435  0.2872  1210.1791  0.158148 -385.830755 -385.822174 -385.821230 -385.864036  33.715 -1875.793828 -1887.296696 -1897.965604 -1747.423057
72862    gdb_72863               OC12CCC1C(C2)C#N       3.10352    1.203880    1.038520   5.1585   76.50 -0.2679  0.0282  0.2961  1181.2388  0.147650 -401.937513 -401.929139 -401.928195 -401.970790  31.812 -1794.181263 -1804.924844 -1815.000757 -1672.185356
72863    gdb_72864               OC12CNC1C(C2)C#N       3.07565    1.268590    1.075160   3.1694   72.82 -0.2387  0.0210  0.2598  1131.4894  0.136529 -417.978012 -417.969894 -417.968949 -418.011083  30.975 -1670.990579 -1681.005622 -1690.487911 -1555.242778
72864    gdb_72865               OC12COC1C(C2)C#C       3.11920    1.247430    1.058920   1.9869   74.48 -0.2438  0.0325  0.2763  1151.9990  0.134299 -421.751286 -421.742955 -421.742011 -421.784379  32.013 -1689.593083 -1699.475095 -1708.958011 -1574.219278
72865    gdb_72866               OC12COC1C(C2)C#N       3.13719    1.249050    1.059590   3.1844   69.24 -0.2667  0.0133  0.2800  1125.5987  0.124077 -437.858764 -437.850814 -437.849869 -437.891665  29.881 -1608.432324 -1617.664236 -1626.553529 -1499.315411
72866    gdb_72867               CC12CC(C=O)C1CO2       3.32531    1.289490    1.091600   3.0099   75.71 -0.2410 -0.0256  0.2155  1147.4348  0.157722 -423.006256 -422.997637 -422.996693 -423.039855  32.099 -1849.246433 -1860.724827 -1871.393735 -1720.819186
72867    gdb_72868               CC12CCC1C(C2)C=O       3.03025    1.125310    0.968100   3.1438   83.66 -0.2426 -0.0196  0.2230  1294.6524  0.181650 -387.081135 -387.072216 -387.071272 -387.115325  33.721 -2032.566912 -2045.634787 -2057.489687 -1891.395585
72868    gdb_72869               CC12CCC1C(O2)C=O       2.92691    1.408010    1.139520   3.3749   76.27 -0.2401 -0.0274  0.2127  1121.9604  0.157420 -423.007633 -422.999002 -422.998058 -423.041188  32.195 -1850.110513 -1861.581377 -1872.250285 -1721.655655
72869    gdb_72870               CC12CCC1N(C2)C=O       3.12292    1.201670    1.018940   4.4103   81.68 -0.2360  0.0287  0.2647  1233.5826  0.170798 -403.152114 -403.143298 -403.142353 -403.186612  32.640 -1928.502702 -1940.746030 -1952.007307 -1793.902021
72870    gdb_72871               CC12CCN1C(C2)C=O       2.97165    1.296320    1.094270   3.0794   79.44 -0.2224 -0.0212  0.2012  1174.6779  0.169899 -403.120375 -403.111660 -403.110716 -403.154350  32.792 -1908.586194 -1920.892900 -1932.154804 -1773.657326
72871    gdb_72872               CC12CN(C=O)C1CO2       3.39741    1.192230    1.025560   3.8812   74.68 -0.2444  0.0207  0.2652  1190.2177  0.146851 -439.074977 -439.066476 -439.065532 -439.109052  31.052 -1743.765307 -1754.428568 -1764.504480 -1622.014129
72872    gdb_72873               CC12CNC1C(O2)C=O       2.95279    1.434670    1.152770   3.4417   73.01 -0.2320 -0.0297  0.2023  1092.4163  0.146133 -439.044690 -439.036197 -439.035253 -439.078021  31.573 -1724.759942 -1735.428223 -1745.504135 -1602.541897
72873    gdb_72874               CC12COC1C(C2)C=O       2.86186    1.321920    1.082520   1.5369   76.23 -0.2445 -0.0268  0.2177  1159.3241  0.157941 -423.005075 -422.996472 -422.995528 -423.038937  31.880 -1848.505345 -1859.993779 -1870.662687 -1720.243132
72874    gdb_72875               CC12COC1C(N2)C=O       2.89257    1.272890    1.092900   3.4243   72.46 -0.2308 -0.0279  0.2029  1157.3613  0.146026 -439.045430 -439.036828 -439.035884 -439.079450  31.550 -1725.224299 -1735.824181 -1745.900093 -1603.438607
72875    gdb_72876               CC12COC1C(O2)C=O       2.95323    1.442420    1.154950   1.8108   69.26 -0.2460 -0.0368  0.2092  1074.7742  0.133668 -458.926305 -458.917971 -458.917027 -458.959612  30.474 -1662.743228 -1672.622729 -1682.105645 -1547.247686
72876    gdb_72877               OC12CCC1C(C2)C=O       3.13443    1.126060    0.972590   3.5177   76.58 -0.2430 -0.0209  0.2221  1246.9180  0.157798 -423.007285 -422.998511 -422.997567 -423.041476  32.758 -1849.892139 -1861.273270 -1871.942178 -1721.836378
72877    gdb_72878               OC12CCC1N(C2)C=O       3.21445    1.209790    1.030710   4.2340   74.34 -0.2388  0.0244  0.2632  1179.5816  0.146998 -439.076041 -439.067418 -439.066473 -439.110312  31.606 -1744.432977 -1755.019681 -1765.094966 -1622.804790
72878    gdb_72879               OC12COC1C(C2)C=O       2.95476    1.331920    1.088750   0.9107   69.33 -0.2489 -0.0322  0.2167  1112.6139  0.134479 -458.931235 -458.923004 -458.922059 -458.964711  30.608 -1665.836847 -1675.780982 -1685.263271 -1550.447355
72879    gdb_72880              CC12CC3(CC3)C1CO2       3.05408    1.388980    1.168960   1.6028   82.69 -0.2365  0.0755  0.3120  1146.4896  0.182021 -387.050020 -387.041606 -387.040662 -387.082817  33.307 -2013.041969 -2026.426736 -2038.281636 -1870.996522
72880    gdb_72881              CC12CC3(CN3)C1CO2       3.12411    1.399650    1.179990   2.0941   79.06 -0.2386  0.0705  0.3090  1118.2655  0.170857 -403.092377 -403.084124 -403.083180 -403.125087  32.377 -1891.017197 -1903.613812 -1914.875716 -1755.294530
72881    gdb_72882              CC12CC3(CO3)C1CO2       3.16912    1.403300    1.182330   2.6347   75.33 -0.2440  0.0626  0.3066  1098.8031  0.158060 -422.975217 -422.967064 -422.966120 -423.007874  31.660 -1829.769181 -1841.539995 -1852.208903 -1700.750820
72882    gdb_72883              CC12CCC1C1(CC1)C2       2.83057    1.398670    1.155790   0.1940   89.80 -0.2515  0.0873  0.3388  1191.1862  0.205909 -351.123880 -351.115171 -351.114227 -351.157270  34.876 -2195.723017 -2210.700402 -2223.741294 -2040.934744
72883    gdb_72884              CC12CCC1C1(CC1)O2       2.84376    1.504970    1.208960   1.4987   82.73 -0.2203  0.0786  0.2989  1124.1969  0.181608 -387.053082 -387.044604 -387.043660 -387.085968  33.663 -2014.963402 -2028.308008 -2040.162908 -1872.973803
72884    gdb_72885              CC12CCC1C1(CO1)C2       2.91143    1.415950    1.165170   1.8287   82.47 -0.2553  0.0712  0.3265  1144.6766  0.181946 -387.050303 -387.041835 -387.040891 -387.083639  33.246 -2013.219554 -2026.570436 -2038.425336 -1871.512335
72885    gdb_72886              CC12COC1C1(CC1)C2       2.92312    1.426960    1.172560   1.7644   82.93 -0.2360  0.0676  0.3036  1145.1422  0.182213 -387.046174 -387.037725 -387.036781 -387.079210  33.137 -2010.628570 -2023.991374 -2035.846274 -1868.733097
72886    gdb_72887              CC12COC1C1(CC1)O2       2.93259    1.531020    1.222570   1.3393   75.86 -0.2303  0.0610  0.2913  1080.8552  0.157830 -422.972010 -422.963797 -422.962852 -423.004652  31.921 -1827.756759 -1839.489923 -1850.158203 -1698.728986
72887    gdb_72888              CC12COC1C1(CN1)C2       3.00026    1.438950    1.186080   2.1342   79.37 -0.2407  0.0566  0.2973  1115.1739  0.171062 -403.088022 -403.079742 -403.078798 -403.121078  32.180 -1888.284395 -1900.864068 -1912.125972 -1752.778847
72888    gdb_72889              CC12COC1C1(CO1)C2       2.97982    1.440780    1.180130   3.3426   75.56 -0.2412  0.0520  0.2931  1101.9951  0.158277 -422.967868 -422.959708 -422.958763 -423.000648  31.453 -1825.157617 -1836.924038 -1847.592319 -1696.216440
72889    gdb_72890              OC12CCC1C1(CC1)C2       2.89807    1.409770    1.167910   1.2375   82.49 -0.2415  0.0743  0.3158  1139.8009  0.182106 -387.049625 -387.041093 -387.040149 -387.082919  33.883 -2012.794103 -2026.104824 -2037.959724 -1871.060528
72890    gdb_72891              OC12CCC1C1(CN1)C2       2.97492    1.410930    1.162280   1.5535   78.83 -0.2366  0.0684  0.3051  1117.3135  0.171158 -403.092945 -403.084702 -403.083757 -403.126003  32.786 -1891.373622 -1903.976513 -1915.237789 -1755.869328
72891    gdb_72892              OC12CCC1C1(CO1)C2       2.98409    1.426510    1.176360   1.5429   75.25 -0.2532  0.0629  0.3160  1094.3022  0.158247 -422.975641 -422.967414 -422.966470 -423.008610  32.190 -1830.035245 -1841.759623 -1852.428531 -1701.212667
72892    gdb_72893              OC12COC1C1(CC1)C2       3.03707    1.430740    1.176700   2.4186   75.53 -0.2381  0.0564  0.2945  1095.0240  0.158645 -422.971320 -422.963203 -422.962259 -423.004005  31.943 -1827.323778 -1839.117182 -1849.786090 -1698.322988
72893    gdb_72894              OC12COC1C1(CN1)C2       3.11788    1.448760    1.192960   2.3462   72.01 -0.2420  0.0486  0.2906  1062.7710  0.147531 -439.012849 -439.004931 -439.003986 -439.045387  30.962 -1704.779428 -1715.808526 -1725.883811 -1582.063768
72894    gdb_72895              OC12COC1C1(CO1)C2       3.11612    1.437080    1.180690   3.4469   68.39 -0.2427  0.0423  0.2850  1055.3410  0.134571 -458.891851 -458.883974 -458.883030 -458.924446  30.323 -1641.123033 -1651.289306 -1660.772222 -1525.180705
72895    gdb_72896                CC12CC3CC3C1CO2       2.75551    1.749100    1.408810   1.6759   80.33 -0.2421  0.0794  0.3214  1014.5890  0.184373 -387.079753 -387.072126 -387.071181 -387.111292  31.556 -2031.699694 -2045.578311 -2057.432584 -1888.864841
72896    gdb_72897                CC12CC3CN3C1CO2       2.81524    1.798590    1.438590   0.8884   76.91 -0.2270  0.0813  0.3083   981.8159  0.172597 -403.115857 -403.108370 -403.107426 -403.147274  30.679 -1905.751108 -1918.828396 -1930.090300 -1769.217072
72897    gdb_72898                CC12CC3NC3C1CO2       2.77952    1.750610    1.412210   3.0050   77.31 -0.2330  0.0698  0.3028   997.1396  0.172787 -403.121108 -403.113543 -403.112599 -403.152769  30.799 -1909.046158 -1922.074500 -1933.336404 -1772.665234
72898    gdb_72899                CC12CC3OC3C1CO2       2.79654    1.779690    1.431560   2.8032   73.46 -0.2403  0.0825  0.3228   972.3107  0.159986 -423.006196 -422.998718 -422.997773 -423.037815  30.030 -1849.208782 -1861.403165 -1872.071445 -1719.539067
72899    gdb_72900                CC12CCC1C1CC1C2       2.57205    1.714740    1.361320   0.2148   87.39 -0.2559  0.0820  0.3379  1070.9289  0.208267 -351.150277 -351.142403 -351.141459 -351.181983  33.154 -2212.287372 -2227.788727 -2240.829619 -2056.442374
72900    gdb_72901                CC12CCC1C1CC1O2       2.61144    1.805410    1.416460   1.2684   80.44 -0.2265  0.0781  0.3046  1015.7220  0.183648 -387.075105 -387.067362 -387.066418 -387.106855  31.999 -2028.783033 -2042.588858 -2054.443758 -1886.080583
72901    gdb_72902                CC12CCC1C1CN1C2       2.60905    1.740840    1.382080   1.5451   83.78 -0.2221  0.0804  0.3025  1043.1148  0.196605 -367.185995 -367.178241 -367.177297 -367.217654  32.236 -2086.096567 -2100.784043 -2113.231939 -1936.599451
72902    gdb_72903                CC12CCC1C1OC1C2       2.62136    1.791750    1.410420   1.7176   80.50 -0.2534  0.0881  0.3415  1013.2206  0.184107 -387.081218 -387.073563 -387.072619 -387.112821  31.547 -2032.618995 -2046.480041 -2058.334942 -1889.824302
72903    gdb_72904                CC12CCC1N1CC1C2       2.62226    1.765310    1.390450   1.4968   83.90 -0.2191  0.0830  0.3022  1037.3930  0.196455 -367.187281 -367.179543 -367.178599 -367.218868  32.302 -2086.903544 -2101.601060 -2114.048956 -1937.361246
72904    gdb_72905                CC12CN3CC3C1CO2       2.80022    1.777390    1.431920   1.6346   76.80 -0.2261  0.0768  0.3029   986.3143  0.172775 -403.114910 -403.107423 -403.106479 -403.146352  30.598 -1905.156857 -1918.234145 -1929.496049 -1768.638509
72905    gdb_72906                CC12COC1C1CC1C2       2.63989    1.751940    1.381680   1.8697   80.24 -0.2422  0.0746  0.3168  1027.4116  0.184318 -387.074568 -387.066824 -387.065880 -387.106539  31.473 -2028.446060 -2042.251258 -2054.106158 -1885.882291
72906    gdb_72907                CC12COC1C1CC1O2       2.69348    1.847990    1.440370   1.3262   73.56 -0.2372  0.0647  0.3019   971.0993  0.159747 -422.998120 -422.990554 -422.989610 -423.030003  30.274 -1844.141019 -1856.280181 -1866.949089 -1714.636967
72907    gdb_72908                CC12COC1C1CN1C2       2.67855    1.776050    1.401040   1.4492   76.76 -0.2288  0.0606  0.2894  1001.0837  0.172557 -403.108887 -403.101233 -403.100289 -403.140980  30.574 -1901.377370 -1914.349864 -1925.611768 -1765.267531
72908    gdb_72909                CC12COC1C1NC1C2       2.67519    1.803790    1.405780   2.7129   77.12 -0.2289  0.0705  0.2994   995.8132  0.173176 -403.115288 -403.107824 -403.106880 -403.146749  30.529 -1905.394055 -1918.485776 -1929.747680 -1768.887630
72909    gdb_72910                CC12COC1C1OC1C2       2.69341    1.832130    1.423880   3.0379   73.25 -0.2401  0.0635  0.3036   971.7903  0.160356 -422.999672 -422.992288 -422.991344 -423.031123  29.754 -1845.114913 -1857.368282 -1868.037190 -1715.339777
72910    gdb_72911                OC12CCC1C1CC1C2       2.61338    1.737380    1.378210   1.1440   80.23 -0.2520  0.0780  0.3300  1022.9579  0.184310 -387.076879 -387.069143 -387.068199 -387.108576  32.228 -2029.896234 -2043.706452 -2055.561352 -1887.160526
72911    gdb_72912                OC12CCC1C1CN1C2       2.65395    1.760930    1.397990   1.9818   76.64 -0.2239  0.0708  0.2947   996.2314  0.172596 -403.111747 -403.104104 -403.103160 -403.143468  31.328 -1903.172046 -1916.151442 -1927.413346 -1766.828773
72912    gdb_72913                OC12CCC1C1NC1C2       2.64705    1.785550    1.408860   1.2781   77.20 -0.2363  0.0736  0.3099   990.4654  0.173089 -403.122138 -403.114580 -403.113636 -403.153673  31.320 -1909.692492 -1922.725227 -1933.987131 -1773.232502
72913    gdb_72914                OC12CCC1C1OC1C2       2.66285    1.814920    1.428050   1.1706   73.38 -0.2542  0.0753  0.3295   965.8743  0.160252 -423.007373 -422.999892 -422.998948 -423.038903  30.558 -1849.947360 -1862.139860 -1872.808768 -1720.221797
72914    gdb_72915                OC12CCC1N1CC1C2       2.66407    1.790020    1.407710   2.5769   76.78 -0.2225  0.0723  0.2948   989.6799  0.172600 -403.112944 -403.105391 -403.104447 -403.144440  31.307 -1903.923174 -1916.959046 -1928.220950 -1767.438712
72915    gdb_72916                OC12COC1C1CC1C2       2.70628    1.763440    1.385020   2.5851   73.16 -0.2464  0.0635  0.3098   982.6443  0.160570 -423.000116 -422.992620 -422.991676 -423.031931  30.378 -1845.393527 -1857.576615 -1868.245523 -1715.846804
72916    gdb_72917                OC12COC1C1CN1C2       2.75849    1.782000    1.404410   1.0255   69.85 -0.2350  0.0537  0.2887   956.8932  0.148827 -439.034346 -439.026975 -439.026031 -439.066233  29.433 -1718.268989 -1729.641335 -1739.717247 -1595.144821
72917    gdb_72918                OC12COC1C1NC1C2       2.70876    1.831850    1.423440   2.8683   70.05 -0.2344  0.0604  0.2947   948.4765  0.149171 -439.039782 -439.032453 -439.031509 -439.071225  29.597 -1721.680128 -1733.078829 -1743.154741 -1598.277346
72918    gdb_72919                OC12COC1C1OC1C2       2.72638    1.860890    1.442110   3.0080   66.25 -0.2465  0.0538  0.3004   924.6663  0.136349 -458.923751 -458.916507 -458.915562 -458.955175  28.815 -1661.140570 -1671.704056 -1681.186345 -1544.463429
72919    gdb_72920                CC12CCC1C1CC2C1       2.44685    1.921720    1.499950   0.1024   87.92 -0.2658  0.0904  0.3562  1016.3194  0.209087 -351.138397 -351.131006 -351.130061 -351.169475  32.045 -2204.832565 -2220.637007 -2233.677271 -2048.593492
72920    gdb_72921                CC12CCC1C1CC2O1       2.49087    1.961100    1.519030   1.6002   80.35 -0.2416  0.0859  0.3274   975.3860  0.184780 -387.058772 -387.051496 -387.050551 -387.089848  30.829 -2018.533928 -2032.632800 -2044.487073 -1875.408538
72921    gdb_72922                CC12COC1C1CC2C1       2.49215    1.995780    1.523270   1.8267   80.58 -0.2426  0.0802  0.3228   969.2790  0.185166 -387.062473 -387.055272 -387.054328 -387.093525  30.391 -2020.856339 -2035.002274 -2046.857174 -1877.715888
72922    gdb_72923                CC12COC1C1CC2O1       2.53418    2.040020    1.541670   1.2744   73.07 -0.2430  0.0682  0.3112   929.0106  0.160935 -422.980656 -422.973606 -422.972662 -423.011651  29.136 -1833.182202 -1845.645159 -1856.314067 -1703.120922
72923    gdb_72924                CC12OCC1C1CC2C1       2.59054    1.943840    1.545720   1.6776   80.69 -0.2407  0.0886  0.3293   965.3876  0.185059 -387.066657 -387.059456 -387.058511 -387.097677  30.495 -2023.481837 -2037.627772 -2049.482045 -1880.321306
72924    gdb_72925                CC12OCC1C1CC2O1       2.63671    1.977570    1.563080   1.0905   73.16 -0.2407  0.0758  0.3165   926.0964  0.160821 -422.984654 -422.977590 -422.976645 -423.015651  29.243 -1835.690983 -1848.145154 -1858.813435 -1705.630958
72925    gdb_72926                OC12CCC1C1CC2C1       2.50364    1.953400    1.528450   1.2288   80.82 -0.2523  0.0815  0.3338   967.4541  0.185271 -387.066194 -387.058987 -387.058043 -387.097148  31.025 -2023.191300 -2037.333470 -2049.188370 -1879.989354
72926    gdb_72927                OC12CCC1C1CC2O1       2.56571    1.985690    1.539010   1.6839   73.07 -0.2363  0.0795  0.3158   928.0480  0.161448 -422.987312 -422.980426 -422.979482 -423.018085  29.399 -1837.358902 -1849.924770 -1860.593678 -1707.158315
72927    gdb_72928                OC12COC1C1CC2C1       2.55648    2.022910    1.541990   2.5746   73.41 -0.2456  0.0652  0.3108   922.2398  0.161497 -422.988616 -422.981676 -422.980731 -423.019431  29.282 -1838.177174 -1850.709156 -1861.377437 -1708.002942
72928    gdb_72929                OC12COC1C1CC2O1       2.60997    2.066280    1.564110   1.1743   65.89 -0.2453  0.0564  0.3016   881.3886  0.137503 -458.907117 -458.900452 -458.899508 -458.937781  27.759 -1650.702585 -1661.629399 -1671.112315 -1533.548537
72929    gdb_72930                CC12CCC1C1CCC21       2.58244    1.627150    1.407390   0.1184   88.08 -0.2415  0.0803  0.3219  1078.0197  0.207435 -351.113999 -351.105983 -351.105039 -351.146115  33.224 -2189.522601 -2204.934849 -2217.975741 -2033.934882
72930    gdb_72931                CC12CCC1C1COC21       2.60816    1.707220    1.460490   1.6314   80.90 -0.2374  0.0716  0.3090  1020.2260  0.183573 -387.039432 -387.031598 -387.030654 -387.071644  31.530 -2006.397904 -2020.146626 -2032.001526 -1863.985364
72931    gdb_72932                CC12CCC1C1OCC21       2.64289    1.696840    1.437590   1.7246   80.87 -0.2390  0.0669  0.3059  1022.6406  0.183565 -387.039067 -387.031265 -387.030321 -387.071225  31.498 -2006.168863 -2019.937666 -2031.792566 -1863.722438
72932    gdb_72933                CC12CCN1C1COC21       2.72059    1.747330    1.506490   0.2486   77.54 -0.2094  0.0611  0.2704   983.3957  0.171911 -403.077130 -403.069482 -403.068538 -403.109095  30.664 -1881.449567 -1894.425826 -1905.687730 -1745.259406
72933    gdb_72934                CC12COC1C1CCC21       2.64133    1.701210    1.436560   1.7469   80.91 -0.2394  0.0649  0.3043  1026.1102  0.183619 -387.039030 -387.031207 -387.030263 -387.071249  31.485 -2006.145645 -2019.901270 -2031.756170 -1863.737498
72934    gdb_72935                CC12COC1C1CCN21       2.66209    1.779150    1.478520   0.5085   77.76 -0.2092  0.0550  0.2643   989.9538  0.172007 -403.076596 -403.068948 -403.068003 -403.108590  30.599 -1881.114477 -1894.090736 -1905.352012 -1744.942514
72935    gdb_72936                CC12COC1C1COC21       2.71244    1.763120    1.495750   2.0924   73.78 -0.2416  0.0587  0.3003   968.8553  0.159989 -422.963277 -422.955794 -422.954850 -422.994942  29.723 -1822.276723 -1834.467968 -1845.136876 -1692.635874
72936    gdb_72937                CC12COC1C1OCC21       2.74356    1.723830    1.450960   3.2744   73.84 -0.2353  0.0443  0.2796   981.8486  0.159634 -422.955836 -422.948202 -422.947258 -422.988445  29.732 -1817.607429 -1829.703920 -1840.372828 -1688.558948
72937    gdb_72938                CC12OCC1C1CCC21       2.72956    1.669910    1.462940   1.5700   80.91 -0.2380  0.0708  0.3088  1020.5983  0.183456 -387.043281 -387.035442 -387.034497 -387.075496  31.634 -2008.813186 -2022.558771 -2034.413043 -1866.402529
72938    gdb_72939                CC12OCC1C1COC21       2.79242    1.717000    1.493370   3.0358   74.01 -0.2332  0.0526  0.2858   973.8312  0.159565 -422.960712 -422.953084 -422.952140 -422.993111  29.860 -1820.667163 -1832.767419 -1843.436327 -1691.486905
72939    gdb_72940                CC12OCC1C1OCC21       2.82211    1.734680    1.501580   2.1336   73.76 -0.2421  0.0626  0.3047   964.2602  0.159861 -422.967255 -422.959792 -422.958848 -422.998864  29.821 -1824.772954 -1836.976749 -1847.645657 -1695.096964
72940    gdb_72941                CC12OCC1N1CCC21       2.79711    1.711850    1.486140   0.2488   77.66 -0.2082  0.0595  0.2677   991.3604  0.171882 -403.078811 -403.071130 -403.070185 -403.110826  30.687 -1882.504410 -1895.459960 -1906.721237 -1746.345624
72941    gdb_72942                OC12CCC1C1CCC21       2.63123    1.642340    1.425050   1.2588   80.74 -0.2386  0.0738  0.3124  1028.6030  0.183681 -387.040639 -387.032837 -387.031893 -387.072496  32.212 -2007.155307 -2020.924110 -2032.779010 -1864.520002
72942    gdb_72943                OC12CCC1C1COC21       2.65999    1.718980    1.478320   0.4362   73.57 -0.2317  0.0691  0.3008   972.3255  0.159733 -422.965173 -422.957518 -422.956574 -422.997433  30.521 -1823.466480 -1835.549794 -1846.218702 -1694.198999
72943    gdb_72944                OC12CCC1C1OCC21       2.70057    1.706320    1.454260   1.9316   73.58 -0.2391  0.0586  0.2977   974.3505  0.159855 -422.965100 -422.957540 -422.956596 -422.996964  30.446 -1823.420672 -1835.563599 -1846.232507 -1693.904697
72944    gdb_72945                OC12CCC1N1CCC21       2.69819    1.679020    1.448560   2.5323   77.35 -0.2008  0.0649  0.2657   999.5205  0.171940 -403.076339 -403.068587 -403.067642 -403.108366  31.353 -1880.953207 -1893.864205 -1905.125482 -1744.801952
72945    gdb_72946                OC12COC1C1CCC21       2.66802    1.729920    1.446380   2.3647   73.64 -0.2434  0.0555  0.2989   977.7277  0.159946 -422.964556 -422.957032 -422.956088 -422.996457  30.349 -1823.079307 -1835.244824 -1845.913732 -1693.586550
72946    gdb_72947                OC12COC1C1COC21       2.75238    1.784660    1.515280   1.5893   66.52 -0.2408  0.0467  0.2875   920.2213  0.136158 -458.886714 -458.879441 -458.878497 -458.918205  28.696 -1637.899519 -1648.444808 -1657.927724 -1521.264421
72947    gdb_72948                OC12COC1C1OCC21       2.78483    1.746020    1.462730   3.2921   66.69 -0.2401  0.0361  0.2762   933.8017  0.135939 -458.880379 -458.873034 -458.872090 -458.912818  28.606 -1633.924249 -1644.424358 -1653.907274 -1517.884030
72948    gdb_72949               CC1(C#C)C2CCC12O       2.62110    1.504600    1.206140   0.9769   82.67 -0.2269  0.0411  0.2680  1100.6393  0.157084 -385.827940 -385.818929 -385.817984 -385.860825  35.398 -1874.027391 -1885.260429 -1895.928710 -1745.408126
72949    gdb_72950               CC1(C#C)C2OCC12O       2.65080    1.507520    1.208380   1.3737   75.43 -0.2266  0.0362  0.2628  1066.2515  0.132721 -421.737121 -421.728189 -421.727245 -421.770090  34.116 -1680.704418 -1690.209297 -1699.692213 -1565.252802
72950    gdb_72951               CC1(C#N)C2CCC12O       2.60499    1.522540    1.216110   3.5409   76.97 -0.2479  0.0232  0.2711  1074.3740  0.146724 -401.935116 -401.926374 -401.925430 -401.967972  33.400 -1792.677124 -1803.189782 -1813.265694 -1670.417035
72951    gdb_72952               CC1(C#N)C2NCC12N       2.58395    1.529890    1.201760   3.4260   77.20 -0.2330  0.0283  0.2613  1076.2235  0.147950 -398.088068 -398.079093 -398.078148 -398.121288  33.713 -1727.780771 -1738.146592 -1748.221876 -1605.388905
72952    gdb_72953               CC1(C#N)C2NCC12O       2.63196    1.537410    1.220650   3.2271   73.47 -0.2307  0.0192  0.2499  1050.7727  0.135261 -417.967518 -417.958836 -417.957891 -418.000381  32.814 -1664.405499 -1674.066628 -1683.548916 -1548.527177
72953    gdb_72954               CC1(C#N)C2OCC12N       2.64122    1.518610    1.204990   4.5869   73.62 -0.2425  0.0238  0.2663  1059.4851  0.135270 -417.968187 -417.959487 -417.958543 -418.001046  32.851 -1664.825303 -1674.475136 -1683.958052 -1548.944471
72954    gdb_72955               CC1(C#N)C2OCC12O       2.65281    1.523770    1.219540   4.1371   69.91 -0.2526  0.0167  0.2692  1038.4558  0.122544 -437.844706 -437.836157 -437.835213 -437.877490  31.933 -1599.610802 -1608.466837 -1617.356757 -1490.420471
72955    gdb_72956               CC12CCC1C2(C)C#C       2.53242    1.469240    1.177440   0.7933   89.94 -0.2355  0.0546  0.2901  1157.6495  0.180498 -349.901792 -349.892327 -349.891383 -349.935132  36.882 -2056.703418 -2069.429301 -2081.284201 -1915.254732
72956    gdb_72957               CC12CCC1C2(C)C#N       2.52762    1.488140    1.188620   4.2367   84.16 -0.2696  0.0368  0.3064  1128.8704  0.170380 -366.010936 -366.001836 -366.000892 -366.044140  34.683 -1976.588089 -1988.653832 -1999.915736 -1841.431436
72957    gdb_72958               CC12CCC1C2(N)C#N       2.56893    1.501690    1.204250   5.2586   80.22 -0.2502  0.0311  0.2813  1100.5311  0.158983 -382.052510 -382.043337 -382.042392 -382.086044  34.625 -1854.071977 -1865.202732 -1875.871012 -1725.499775
72958    gdb_72959               CC12CCC1C2(O)C#C       2.62454    1.486850    1.196620   1.0937   82.91 -0.2374  0.0340  0.2713  1110.6071  0.156926 -385.827870 -385.818733 -385.817789 -385.860891  35.558 -1873.983465 -1885.137437 -1895.806345 -1745.449541
72959    gdb_72960               CC12CCC1C2(O)C#N       2.62166    1.503670    1.206650   3.6846   77.24 -0.2706  0.0149  0.2855  1082.7830  0.146691 -401.934833 -401.926063 -401.925118 -401.967691  33.418 -1792.499539 -1802.994627 -1813.069911 -1670.240705
72960    gdb_72961               CC12CCN1C2(C)C#C       2.59595    1.518270    1.190150   1.9102   86.20 -0.2269  0.0437  0.2706  1126.3437  0.168604 -365.939383 -365.930058 -365.929114 -365.972629  36.115 -1931.687938 -1943.612491 -1954.874395 -1796.557639
72961    gdb_72962               CC12CCN1C2(C)C#N       2.59023    1.537590    1.200920   5.0425   80.50 -0.2494  0.0245  0.2740  1098.3157  0.158354 -382.047099 -382.038109 -382.037165 -382.080228  34.012 -1850.676526 -1861.922114 -1872.591022 -1721.850183
72962    gdb_72963               CC12CNC1C2(N)C#N       2.60547    1.527670    1.202650   4.3660   77.25 -0.2280  0.0205  0.2485  1076.6926  0.147978 -398.086675 -398.077788 -398.076844 -398.119732  33.547 -1726.906651 -1737.327692 -1747.403605 -1604.412501
72963    gdb_72964               CC12CNC1C2(O)C#N       2.64184    1.548340    1.204690   5.6199   73.39 -0.2469  0.0140  0.2609  1055.7490  0.135604 -417.968208 -417.959760 -417.958816 -418.000830  32.260 -1664.838480 -1674.646446 -1684.129362 -1548.808929
72964    gdb_72965               CC12COC1C2(C)C#C       2.56423    1.500490    1.186470   1.4547   82.64 -0.2271  0.0401  0.2673  1113.2918  0.156455 -385.817783 -385.808533 -385.807588 -385.851075  35.290 -1867.653782 -1878.736846 -1889.405126 -1739.289913
72965    gdb_72966               CC12COC1C2(C)C#N       2.56109    1.519550    1.197000   3.5143   76.97 -0.2535  0.0209  0.2744  1085.0342  0.146342 -401.925680 -401.916819 -401.915875 -401.958781  33.080 -1786.755949 -1797.193934 -1807.269846 -1664.649600
72966    gdb_72967               CC12COC1C2(N)C#N       2.61055    1.516160    1.208550   2.5659   73.88 -0.2492  0.0155  0.2647  1062.1820  0.135375 -417.969287 -417.960568 -417.959624 -418.002208  32.696 -1665.515563 -1675.153473 -1684.636389 -1549.673636
72967    gdb_72968               CC12COC1C2(O)C#C       2.65414    1.536950    1.197940   1.9263   75.23 -0.2297  0.0217  0.2514  1065.3997  0.133040 -421.740927 -421.732143 -421.731198 -421.773764  33.711 -1683.092717 -1692.690467 -1702.172756 -1567.558270
72968    gdb_72969               CC12COC1C2(O)C#N       2.65027    1.553020    1.209400   4.1112   69.71 -0.2588  0.0009  0.2597  1038.0155  0.122674 -437.846632 -437.838148 -437.837204 -437.879370  31.700 -1600.819385 -1609.716207 -1618.606127 -1491.600188
72969    gdb_72970               CC12NCC1C2(N)C#N       2.64026    1.504580    1.226720   5.3202   77.09 -0.2386  0.0275  0.2661  1071.2285  0.148219 -398.090998 -398.082326 -398.081382 -398.123694  33.423 -1729.619372 -1740.175328 -1750.251240 -1606.898692
72970    gdb_72971               CC12NCC1C2(O)C#N       2.68242    1.519370    1.230400   5.6617   73.46 -0.2453  0.0159  0.2612  1050.7389  0.135634 -417.971003 -417.962596 -417.961651 -418.003554  32.230 -1666.592368 -1676.426062 -1685.908350 -1550.518263
72971    gdb_72972               CC12OCC1C2(C)C#C       2.62173    1.485260    1.202400   1.1116   82.88 -0.2259  0.0432  0.2691  1108.4994  0.156436 -385.822291 -385.813068 -385.812124 -385.855502  35.330 -1870.482592 -1881.582599 -1892.251507 -1742.067895
72972    gdb_72973               CC12OCC1C2(C)C#N       2.61696    1.503810    1.213160   3.2810   77.25 -0.2522  0.0248  0.2770  1080.2004  0.146285 -401.930317 -401.921467 -401.920523 -401.963375  33.131 -1789.665708 -1800.110595 -1810.186507 -1667.532376
72973    gdb_72974               CC12OCC1C2(N)C#N       2.67651    1.511780    1.232590   4.2827   73.55 -0.2482  0.0170  0.2652  1051.2965  0.135351 -417.972850 -417.964241 -417.963297 -418.005577  32.675 -1667.751377 -1677.458314 -1686.941230 -1551.787714
72974    gdb_72975               CC12OCC1C2(O)C#C       2.72172    1.503300    1.211480   2.5450   76.08 -0.2281  0.0237  0.2518  1065.6619  0.132639 -421.742851 -421.733920 -421.732976 -421.775802  34.082 -1684.300044 -1693.805551 -1703.288467 -1568.837133
72975    gdb_72976               CC12OCC1C2(O)C#N       2.71687    1.521400    1.221470   3.2578   70.54 -0.2543  0.0039  0.2582  1037.9874  0.122383 -437.848695 -437.840144 -437.839200 -437.881460  31.939 -1602.113936 -1610.968715 -1619.858635 -1492.911682
72976    gdb_72977               NC1(C#N)C2CCC12O       2.68938    1.513730    1.207560   3.5414   73.82 -0.2641  0.0274  0.2915  1056.7234  0.135707 -417.980037 -417.971314 -417.970370 -418.012903  33.137 -1672.261284 -1681.896685 -1691.379601 -1556.384845
72977    gdb_72978               NC1(C#N)C2NCC12O       2.69406    1.550860    1.227790   3.5837   69.95 -0.2325  0.0077  0.2402  1024.7129  0.124209 -434.008932 -434.000298 -433.999354 -434.041801  32.411 -1541.788985 -1550.591054 -1559.480974 -1432.291803
72978    gdb_72979               NC1(C#N)C2OCC12O       2.71979    1.548040    1.220280   2.6976   66.38 -0.2394  0.0036  0.2430  1011.4084  0.111249 -453.887217 -453.878531 -453.877587 -453.920395  31.692 -1477.682666 -1485.563552 -1493.860476 -1375.116948
72979    gdb_72980               NC12CCC1C2(N)C#N       2.65285    1.497390    1.215090   5.8127   77.09 -0.2353  0.0327  0.2680  1074.9941  0.147947 -398.095652 -398.086642 -398.085698 -398.128856  34.291 -1732.539799 -1742.883657 -1752.959569 -1610.137893
72980    gdb_72981               NC12CCC1C2(O)C#N       2.70184    1.505960    1.216600   4.3825   73.83 -0.2457  0.0209  0.2667  1056.5121  0.135713 -417.978466 -417.969844 -417.968899 -418.011135  33.110 -1671.275468 -1680.974247 -1690.456535 -1555.275409
72981    gdb_72982               NC12CNC1C2(N)C#N       2.64287    1.546670    1.210830   3.4799   73.60 -0.2232  0.0165  0.2397  1048.7816  0.137013 -414.129680 -414.120836 -414.119892 -414.162795  33.200 -1605.288504 -1614.847348 -1624.330264 -1489.208124
72982    gdb_72983               NC12CNC1C2(O)C#N       2.72535    1.547080    1.214600   6.3684   70.08 -0.2417  0.0187  0.2605  1029.8383  0.124579 -434.011450 -434.003172 -434.002228 -434.043825  32.012 -1543.369053 -1552.394515 -1561.284435 -1433.561881
72983    gdb_72984               NC12COC1C2(N)C#N       2.68693    1.518520    1.215920   3.6318   70.48 -0.2413  0.0196  0.2609  1036.8233  0.124364 -434.011851 -434.003300 -434.002356 -434.044527  32.427 -1543.620684 -1552.474836 -1561.364756 -1434.002392
72984    gdb_72985               NC12COC1C2(O)C#N       2.73411    1.552240    1.218240   5.0532   66.38 -0.2488  0.0046  0.2534  1012.4205  0.111618 -453.889366 -453.881057 -453.880113 -453.921846  31.466 -1479.031183 -1487.148639 -1495.445563 -1376.027463
72985    gdb_72986               OC12CCC1C2(O)C#C       2.71934    1.516480    1.222350   2.0593   75.61 -0.2347  0.0221  0.2568  1055.8641  0.133299 -421.752689 -421.743900 -421.742956 -421.785404  34.254 -1690.473478 -1700.068091 -1709.551007 -1574.862475
72986    gdb_72987               OC12CCC1C2(O)C#N       2.72424    1.516490    1.219490   3.6151   70.08 -0.2667  0.0124  0.2790  1036.5248  0.122752 -437.857077 -437.848467 -437.847523 -437.889905  32.388 -1607.373716 -1616.191473 -1625.081393 -1498.210995
72987    gdb_72988               OC12CNC1C2(O)C#C       2.74912    1.559660    1.220410   2.0233   71.56 -0.2272  0.0215  0.2487  1027.9953  0.122315 -437.785195 -437.776753 -437.775808 -437.817640  33.038 -1562.267114 -1571.190292 -1580.079585 -1452.864058
72988    gdb_72989               OC12CNC1C2(O)C#N       2.73386    1.575310    1.229360   4.3862   66.11 -0.2463  0.0011  0.2474  1003.0028  0.111712 -453.890052 -453.881809 -453.880865 -453.922560  31.191 -1479.461654 -1487.620526 -1495.917450 -1376.475504
72989    gdb_72990               OC12COC1C2(O)C#C       2.75906    1.565540    1.224630   1.1403   67.94 -0.2372  0.0098  0.2471  1010.1295  0.109392 -457.663045 -457.654601 -457.653657 -457.695566  32.433 -1497.887828 -1505.921199 -1514.218123 -1395.270027
72990    gdb_72991               OC12COC1C2(O)C#N       2.74315    1.578770    1.233480   2.8036   62.53 -0.2634 -0.0113  0.2521   985.9057  0.098706 -473.766819 -473.758528 -473.757583 -473.799470  30.655 -1414.402776 -1421.642975 -1429.346275 -1318.243924
72991    gdb_72992               CC1(C=O)C2CCC12O       2.66255    1.411560    1.142430   2.9613   77.04 -0.2433 -0.0159  0.2274  1127.1025  0.157322 -423.007327 -422.998276 -422.997332 -423.040715  34.267 -1849.918495 -1861.125806 -1871.794714 -1721.358843
72992    gdb_72993               CC1(C=O)C2OCC12O       2.70697    1.429720    1.155290   3.7930   70.09 -0.2428 -0.0213  0.2215  1083.1248  0.133204 -458.918987 -458.910226 -458.909282 -458.952144  32.653 -1658.151117 -1667.762672 -1677.245588 -1542.561449
72993    gdb_72994               CC12CCC1C2(C)C=O       2.33798    1.554120    1.243900   2.5558   84.07 -0.2457 -0.0220  0.2237  1125.1328  0.180735 -387.082556 -387.073178 -387.072234 -387.116131  35.519 -2033.458602 -2046.238451 -2058.093351 -1891.901357
72994    gdb_72995               CC12CCC1C2(O)C=O       2.43887    1.562870    1.255670   2.2046   77.03 -0.2445 -0.0276  0.2169  1079.3178  0.157162 -423.010270 -423.001294 -423.000350 -423.043259  34.268 -1851.765254 -1863.019628 -1873.688536 -1722.955226
72995    gdb_72996               CC12CCN1C2(C)C=O       2.63079    1.445470    1.149560   3.3122   80.30 -0.2386 -0.0244  0.2142  1140.9442  0.168904 -403.121384 -403.112094 -403.111150 -403.155160  34.785 -1909.219350 -1921.165239 -1932.427143 -1774.165608
72996    gdb_72997               CC12COC1C2(C)C=O       2.37610    1.596640    1.259440   2.2121   77.15 -0.2414 -0.0267  0.2148  1077.3141  0.156896 -422.998805 -422.989763 -422.988818 -423.032026  33.847 -1844.570863 -1855.783821 -1866.452102 -1715.906418
72997    gdb_72998               CC12COC1C2(O)C=O       2.48584    1.619140    1.255410   2.0385   69.91 -0.2502 -0.0317  0.2184  1033.6212  0.133406 -458.925277 -458.916673 -458.915729 -458.958050  32.389 -1662.098149 -1671.808223 -1681.291139 -1546.267517
72998    gdb_72999               CC12OCC1C2(C)C=O       2.41377    1.581550    1.273720   1.5950   77.42 -0.2401 -0.0270  0.2131  1073.3111  0.156798 -423.004040 -422.994997 -422.994053 -423.037236  33.916 -1847.855873 -1859.068204 -1869.737112 -1719.175740
72999    gdb_73000               CC12OCC1C2(O)C=O       2.52453    1.594920    1.286600   1.9420   70.04 -0.2468 -0.0322  0.2146  1026.4232  0.133427 -458.930556 -458.921990 -458.921046 -458.963286  32.347 -1665.410769 -1675.144688 -1684.627604 -1549.553154
73000    gdb_73001               OC12CCC1C2(O)C=O       2.75278    1.448270    1.164910   1.9537   71.03 -0.2387 -0.0315  0.2071  1076.2165  0.134123 -458.937790 -458.929316 -458.928372 -458.970498  32.511 -1669.950169 -1679.741819 -1689.224735 -1554.078749
73001    gdb_73002               OC12CNC1C2(O)C=O       2.60678    1.671300    1.270920   2.9303   66.43 -0.2291 -0.0398  0.1893   992.6914  0.123066 -474.972835 -474.964874 -474.963930 -475.004870  31.126 -1543.337050 -1552.561432 -1561.451352 -1433.420691
73002    gdb_73003               OC12COC1C2(O)C=O       2.61409    1.682700    1.278280   1.5424   63.00 -0.2432 -0.0472  0.1961   973.6281  0.110247 -494.850433 -494.842516 -494.841572 -494.882474  30.470 -1478.799632 -1487.163072 -1495.459996 -1375.624602
73003    gdb_73004                CC12CCC1C21CCC1       2.62327    1.464140    1.166960   0.2109   90.13 -0.2324  0.0900  0.3224  1185.7101  0.206249 -351.122431 -351.113635 -351.112690 -351.155593  34.654 -2194.813756 -2209.736548 -2222.776813 -2039.882412
73004    gdb_73005                CC12CCC1C21CCO1       2.69572    1.515060    1.214450   1.3963   82.96 -0.2190  0.0790  0.2980  1124.5736  0.182404 -387.044518 -387.035914 -387.034970 -387.077648  33.097 -2009.589415 -2022.854955 -2034.709855 -1867.752928
73005    gdb_73006                CC12CCC1C21COC1       2.68169    1.455230    1.170990   2.1132   82.48 -0.2390  0.0722  0.3112  1142.6977  0.182585 -387.039470 -387.030924 -387.029980 -387.072494  32.817 -2006.421749 -2019.723685 -2031.578585 -1864.518747
73006    gdb_73007                CC12CCN1C21COC1       2.77766    1.493080    1.195330   2.3340   78.76 -0.2325  0.0672  0.2997  1107.4793  0.170807 -403.081836 -403.073430 -403.072486 -403.114693  32.102 -1884.402624 -1896.903231 -1908.165135 -1748.772202
73007    gdb_73008                CC12COC1C21CCC1       2.68742    1.484430    1.167420   1.7790   82.99 -0.2229  0.0734  0.2964  1145.7098  0.182334 -387.036543 -387.027984 -387.027040 -387.069567  33.048 -2004.585031 -2017.878809 -2029.733709 -1862.682028
73008    gdb_73009                CC12COC1C21CCO1       2.75778    1.535060    1.209230   1.5230   75.67 -0.2133  0.0579  0.2712  1086.4983  0.158434 -422.956213 -422.947846 -422.946901 -422.989258  31.496 -1817.844000 -1829.480527 -1840.148807 -1689.069113
73009    gdb_73010                CC12COC1C21COC1       2.75113    1.468920    1.165410   2.4538   75.29 -0.2327  0.0600  0.2926  1105.6952  0.158540 -422.951900 -422.943549 -422.942605 -422.984923  31.254 -1815.137553 -1826.784121 -1837.453029 -1686.348861
73010    gdb_73011                CC12OCC1C21CCC1       2.74727    1.467160    1.220420   1.5453   83.07 -0.2226  0.0790  0.3015  1127.7472  0.182224 -387.040610 -387.032048 -387.031104 -387.073705  33.132 -2007.137110 -2020.429005 -2032.283905 -1865.278660
73011    gdb_73012                CC12OCC1C21CCO1       2.85724    1.503720    1.234840   1.1286   75.90 -0.2114  0.0647  0.2761  1079.9808  0.158415 -422.960929 -422.952602 -422.951658 -422.993815  31.551 -1820.803332 -1832.464959 -1843.133868 -1691.928671
73012    gdb_73013                CC12OCC1C21COC1       2.85542    1.440700    1.192300   2.2200   75.55 -0.2321  0.0714  0.3035  1097.8331  0.158517 -422.956528 -422.948207 -422.947263 -422.989480  31.301 -1818.041665 -1829.707057 -1840.375965 -1689.208420
73013    gdb_73014                OC12CCC1C21CCC1       2.71132    1.466140    1.175840   1.2323   82.68 -0.2359  0.0703  0.3062  1139.5914  0.182467 -387.045878 -387.037222 -387.036278 -387.079239  33.592 -2010.442827 -2023.675737 -2035.530637 -1868.751295
73014    gdb_73015                OC12CCC1C21CCO1       2.84435    1.526360    1.235780   2.2454   75.72 -0.2159  0.0657  0.2817  1071.2098  0.159336 -422.970070 -422.962051 -422.961107 -423.002546  31.395 -1826.539392 -1838.394292 -1849.063200 -1697.407452
73015    gdb_73016                OC12CCC1C21COC1       2.78083    1.460270    1.183830   1.4001   75.22 -0.2406  0.0652  0.3057  1094.7217  0.158962 -422.962647 -422.954383 -422.953439 -422.995436  31.638 -1821.881393 -1833.582553 -1844.251461 -1692.945863
73016    gdb_73017                OC12COC1C21CCC1       2.77674    1.482820    1.175670   2.3079   75.63 -0.2246  0.0597  0.2842  1100.1439  0.158574 -422.957790 -422.949445 -422.948501 -422.990733  31.964 -1818.833581 -1830.483914 -1841.152822 -1689.994689
73017    gdb_73018                OC12COC1C21CCO1       2.90317    1.540380    1.229420   2.3577   68.40 -0.2196  0.0451  0.2647  1034.5773  0.135185 -458.878179 -458.870328 -458.869384 -458.910655  29.954 -1632.543730 -1642.726318 -1652.209234 -1516.526728
73018    gdb_73019                OC12COC1C21COC1       2.85343    1.467790    1.176640   1.7089   68.13 -0.2362  0.0516  0.2878  1059.0981  0.134917 -458.872796 -458.864760 -458.863816 -458.905544  30.056 -1629.165849 -1639.232348 -1648.715264 -1513.319530
73019    gdb_73020                CC12CCC1C2C1CC1       2.74610    1.180950    1.011480   0.2542   90.72 -0.2379  0.0922  0.3301  1323.2024  0.206217 -351.117312 -351.108352 -351.107408 -351.151147  35.094 -2191.601538 -2206.421418 -2219.462310 -2037.092507
73020    gdb_73021                CC12CCC1C2C1CO1       3.01520    1.294700    1.129030   1.6825   82.76 -0.2378  0.0869  0.3247  1186.0790  0.182416 -387.038382 -387.029714 -387.028770 -387.071867  33.245 -2005.739020 -2018.964399 -2030.819299 -1864.125299
73021    gdb_73022                CC12CCC1C2N1CC1       2.77332    1.273780    1.080660   1.0775   87.89 -0.2310  0.0902  0.3213  1246.4513  0.194326 -367.154101 -367.145328 -367.144384 -367.187504  34.074 -2066.082795 -2080.130839 -2092.578735 -1917.680054
73022    gdb_73023                CC12CCN1C2C1CN1       3.03700    1.199620    1.030050   2.0470   83.38 -0.2248  0.0795  0.3043  1256.4174  0.183550 -383.197631 -383.188985 -383.188041 -383.231209  33.243 -1944.794091 -1958.032648 -1969.887548 -1802.878538
73023    gdb_73024                CC12CCN1C2C1CO1       3.20296    1.305290    1.161430   1.2987   78.88 -0.2226  0.0869  0.3095  1148.2790  0.170674 -403.076264 -403.067737 -403.066793 -403.109411  32.524 -1880.906144 -1893.330822 -1904.592726 -1745.457699
73024    gdb_73025                CC12COC1C2C1CC1       2.80054    1.200770    1.030360   1.7173   83.27 -0.2261  0.0784  0.3045  1272.9564  0.182139 -387.032473 -387.023724 -387.022780 -387.066268  33.499 -2002.031069 -2015.205620 -2027.060520 -1860.611876
73025    gdb_73026                CC12COC1C2C1CO1       2.89993    1.194800    1.020030   3.1079   75.91 -0.2361  0.0710  0.3071  1233.8848  0.158208 -422.954335 -422.945851 -422.944906 -422.987858  31.776 -1816.665538 -1828.228646 -1838.896927 -1688.190600
73026    gdb_73027                CC12COC1C2N1CC1       3.07070    1.335310    1.109590   1.3543   79.69 -0.2105  0.0711  0.2816  1170.9121  0.170308 -403.063064 -403.054458 -403.053514 -403.096860  32.564 -1872.623025 -1884.998130 -1896.260034 -1737.581834
73027    gdb_73028                CC12OCC1C2C1CC1       2.97811    1.183190    1.021640   1.4673   83.54 -0.2253  0.0810  0.3063  1275.3319  0.182052 -387.036828 -387.028082 -387.027137 -387.070594  33.600 -2004.763871 -2017.940305 -2029.794577 -1863.326480
73028    gdb_73029                CC12OCC1C2C1CO1       2.72759    1.374020    1.217510   2.3644   74.91 -0.2370  0.0747  0.3117  1114.1637  0.158347 -422.957877 -422.949462 -422.948517 -422.991242  31.704 -1818.888175 -1830.494581 -1841.162862 -1690.314091
73029    gdb_73030                CC12OCC1C2N1CC1       2.76170    1.402100    1.244000   1.4229   79.39 -0.2094  0.0741  0.2835  1119.2815  0.170249 -403.067039 -403.058448 -403.057503 -403.100825  32.635 -1875.117374 -1887.501891 -1898.763168 -1740.069907
73030    gdb_73031                OC12CCC1C2C1CC1       2.83246    1.175680    1.010910   1.2053   83.09 -0.2353  0.0833  0.3186  1277.9638  0.182568 -387.040349 -387.031649 -387.030705 -387.073907  33.999 -2006.973330 -2020.178629 -2032.033529 -1865.405417
73031    gdb_73032                OC12CCC1C2C1CO1       3.06562    1.303650    1.140700   1.6804   75.10 -0.2414  0.0781  0.3195  1131.1792  0.158677 -422.961170 -422.952729 -422.951785 -422.994650  32.168 -1820.954562 -1832.544653 -1843.213561 -1692.452641
73032    gdb_73033                OC12CCC1C2N1CC1       2.86077    1.266010    1.081170   1.6568   80.28 -0.2348  0.0816  0.3164  1201.6713  0.170635 -403.076719 -403.068194 -403.067250 -403.109930  32.990 -1881.191661 -1893.617594 -1904.879498 -1745.783376
73033    gdb_73034                OC12COC1C2C1CC1       2.88883    1.194230    1.029220   2.1637   75.79 -0.2272  0.0715  0.2986  1228.8477  0.158507 -422.953635 -422.945206 -422.944262 -422.987025  32.366 -1816.226282 -1827.823903 -1838.492811 -1687.667885
73034    gdb_73035                OC12COC1C2C1CN1       3.18744    1.312400    1.131690   2.3101   71.21 -0.2295  0.0622  0.2917  1112.6649  0.147841 -438.994374 -438.986277 -438.985333 -439.027017  31.118 -1693.186199 -1704.102973 -1714.178885 -1570.536428
73035    gdb_73036                OC12COC1C2C1CO1       2.99591    1.188780    1.019750   3.1007   68.59 -0.2379  0.0639  0.3018  1188.7737  0.134503 -458.875014 -458.866825 -458.865881 -458.908263  30.656 -1630.557664 -1640.528154 -1650.011070 -1515.025727
73036    gdb_73037                OC12COC1C2N1CC1       3.09502    1.345090    1.131310   1.3434   71.98 -0.2118  0.0680  0.2798  1113.1272  0.146728 -438.984639 -438.976350 -438.975406 -439.017983  31.431 -1687.077399 -1697.873692 -1707.949604 -1564.867511
73037    gdb_73038                 CC12CCC1C2CC#C       3.19311    1.033580    0.920440   1.0286   88.93 -0.2408  0.0613  0.3021  1366.1859  0.181385 -349.897291 -349.888025 -349.887081 -349.931458  35.611 -2053.879000 -2066.729757 -2078.584657 -1912.949264
73038    gdb_73039                 CC12CCC1C2CC#N       3.20456    1.036920    0.922290   4.4049   83.79 -0.2603  0.0418  0.3020  1335.3912  0.171204 -366.006645 -365.997765 -365.996821 -366.040634  33.472 -1973.895448 -1986.099243 -1997.361147 -1839.231389
73039    gdb_73040                 CC12CCC1N2CC#C       3.25015    1.111750    0.978900   1.4143   85.70 -0.2367  0.0497  0.2863  1288.9007  0.169138 -365.932388 -365.923259 -365.922315 -365.966464  34.877 -1927.298512 -1939.346057 -1950.607961 -1792.689047
73040    gdb_73041                 CC12CCC1N2CC#N       3.23421    1.105230    0.970790   4.7249   80.67 -0.2571  0.0291  0.2863  1269.8951  0.158888 -382.040297 -382.031539 -382.030595 -382.074252  32.779 -1846.408209 -1857.799380 -1868.468288 -1718.100189
73041    gdb_73042                 CC12CCN1C2CC#N       3.45205    1.059870    0.956160   5.0724   79.84 -0.2412  0.0342  0.2755  1284.6578  0.159377 -382.043864 -382.035099 -382.034155 -382.077757  32.731 -1848.646534 -1860.033312 -1870.702220 -1720.299608
73042    gdb_73043                 CC12COC1C2CC#C       3.29828    1.028300    0.906920   2.1673   81.86 -0.2357  0.0579  0.2936  1342.9831  0.157214 -385.812495 -385.803429 -385.802485 -385.846522  34.065 -1864.335514 -1875.534040 -1886.202948 -1736.432865
73043    gdb_73044                 CC12COC1C2CC#N       3.30818    1.030550    0.907340   5.0707   76.73 -0.2513  0.0383  0.2896  1312.8366  0.147033 -401.921496 -401.912822 -401.911878 -401.955316  31.918 -1784.130451 -1794.685780 -1804.761692 -1662.475281
73044    gdb_73045                 CC12OCC1C2CC#C       3.51839    1.058740    0.958120   1.5285   81.42 -0.2326  0.0599  0.2925  1291.2747  0.157232 -385.817331 -385.808300 -385.807356 -385.851356  34.081 -1867.370148 -1878.590636 -1889.259544 -1739.466243
73045    gdb_73046                 CC12OCC1C2CC#N       3.53448    1.067770    0.965260   3.9037   76.41 -0.2498  0.0403  0.2902  1256.4891  0.147060 -401.926658 -401.918028 -401.917083 -401.960444  31.918 -1787.369653 -1797.952592 -1808.027877 -1665.693148
73046    gdb_73047                 OC12CCC1C2CC#C       3.27406    1.034010    0.923290   1.0974   81.18 -0.2442  0.0581  0.3022  1314.8157  0.157610 -385.819994 -385.810955 -385.810011 -385.854031  34.547 -1869.041204 -1880.256672 -1890.925580 -1741.144830
73047    gdb_73048                 OC12CCC1C2CC#N       3.29289    1.037070    0.925560   4.0745   76.22 -0.2647  0.0384  0.3032  1283.7599  0.147432 -401.928841 -401.920206 -401.919262 -401.962670  32.393 -1788.739505 -1799.319307 -1809.395219 -1667.089983
73048    gdb_73049                 OC12COC1C2CC#C       3.38724    1.027600    0.909350   2.1847   74.26 -0.2370  0.0529  0.2900  1292.7680  0.133492 -421.733330 -421.724551 -421.723606 -421.767110  32.951 -1678.325531 -1687.926419 -1697.408707 -1563.382825
73049    gdb_73050                 OC12COC1C2CC#N       3.40359    1.028730    0.909270   4.5606   69.30 -0.2529  0.0336  0.2864  1263.3350  0.123281 -437.841794 -437.833413 -437.832469 -437.875360  30.805 -1597.783496 -1606.744952 -1615.634872 -1489.083877
73050    gdb_73051                 CC12CCC1C2CC=O       3.15417    0.963470    0.852520   3.1674   84.34 -0.2391 -0.0166  0.2225  1426.0748  0.181259 -387.075941 -387.066666 -387.065722 -387.110729  34.413 -2029.307630 -2042.152112 -2054.007012 -1888.511553
73051    gdb_73052                 CC12CCC1C2NC=O       2.44576    1.429040    1.178630   3.2927   79.76 -0.2394  0.0293  0.2686  1145.6484  0.171040 -403.150325 -403.141348 -403.140404 -403.184347  33.548 -1927.380088 -1939.522387 -1950.784291 -1792.480714
73052    gdb_73053                 CC12CCC1C2OC=N       3.29189    1.076180    0.961460   3.4676   82.04 -0.2496  0.0233  0.2729  1311.5779  0.170403 -403.119428 -403.110372 -403.109427 -403.153608  33.532 -1907.991943 -1920.084669 -1931.345945 -1773.191714
73053    gdb_73054                 CC12CCC1C2OC=O       3.31094    1.076870    0.961890   4.2291   76.93 -0.2605  0.0054  0.2658  1283.6235  0.158144 -423.022427 -423.013548 -423.012604 -423.056416  32.566 -1859.393881 -1870.709123 -1881.378031 -1731.211362
73054    gdb_73055                 CC12CCC1N2CC=O       3.17777    1.015090    0.890190   3.1605   80.47 -0.2443 -0.0214  0.2229  1366.7081  0.168844 -403.113148 -403.103949 -403.103005 -403.147946  33.834 -1904.051186 -1916.054178 -1927.316082 -1769.638758
73055    gdb_73056                 CC12CCN1C2CC=O       3.42077    1.070940    0.950660   3.1833   79.65 -0.2298 -0.0234  0.2064  1298.2349  0.169645 -403.114728 -403.105604 -403.104660 -403.149286  33.600 -1905.042650 -1917.092706 -1928.354610 -1770.479620
73056    gdb_73057                 CC12COC1C2CC=O       3.25774    0.962260    0.847250   3.4429   77.09 -0.2431 -0.0182  0.2249  1395.4533  0.157098 -422.991321 -422.982214 -422.981270 -423.026258  32.859 -1839.874586 -1851.046756 -1861.715664 -1712.286946
73057    gdb_73058                 CC12COC1C2NC=O       2.75849    1.233100    1.000950   2.5843   74.01 -0.2373  0.0291  0.2664  1217.7858  0.146950 -439.065314 -439.056575 -439.055630 -439.099526  31.931 -1737.701688 -1748.215601 -1758.290886 -1616.036478
73058    gdb_73059                 CC12COC1C2OC=N       3.47261    1.127590    1.001610   3.6797   74.62 -0.2426  0.0273  0.2699  1236.0031  0.146343 -439.031297 -439.022533 -439.021588 -439.065167  31.912 -1716.355714 -1726.853940 -1736.929224 -1594.475896
73059    gdb_73060                 CC12COC1C2OC=O       3.50165    1.136560    1.011060   4.8876   69.65 -0.2530  0.0100  0.2630  1202.0337  0.134156 -458.934483 -458.925941 -458.924997 -458.968000  30.906 -1667.874996 -1677.623976 -1687.106892 -1552.511232
73060    gdb_73061                 CC12OCC1C2CC=O       3.47729    0.969250    0.874180   3.1492   77.24 -0.2358 -0.0179  0.2179  1364.3789  0.157117 -422.995721 -422.986717 -422.985773 -423.030184  32.873 -1842.635625 -1853.872429 -1864.541337 -1714.750546
73061    gdb_73062                 CC12OCC1C2NC=O       3.21646    1.088660    0.977230   2.9189   74.71 -0.2360  0.0297  0.2657  1259.6874  0.146992 -439.069433 -439.060738 -439.059794 -439.103507  31.946 -1740.286397 -1750.827921 -1760.903833 -1618.534591
73062    gdb_73063                 CC12OCC1C2OC=N       3.55243    1.066570    0.965630   4.5774   75.14 -0.2440  0.0193  0.2633  1274.6571  0.146067 -439.033092 -439.024244 -439.023300 -439.067263  32.042 -1717.482093 -1727.927608 -1738.003520 -1595.791155
73063    gdb_73064                 CC12OCC1C2OC=O       2.87799    1.236460    1.135060   4.8614   69.46 -0.2522  0.0102  0.2625  1142.1382  0.134176 -458.938790 -458.930301 -458.929357 -458.972209  30.929 -1670.577678 -1680.359915 -1689.842831 -1555.152417
73064    gdb_73065                 OC12CCC1C2CC=O       3.23927    1.064790    0.933000   2.6657   76.28 -0.2408 -0.0199  0.2209  1282.8198  0.157581 -422.998280 -422.989250 -422.988306 -423.033050  33.299 -1844.241421 -1855.461909 -1866.130817 -1716.548987
73065    gdb_73066                 OC12CCC1C2NC=O       2.52033    1.477860    1.222330   3.4119   72.25 -0.2449  0.0203  0.2653  1077.8037  0.147615 -439.075482 -439.066965 -439.066021 -439.108877  32.119 -1744.082199 -1754.735420 -1764.811332 -1621.904315
73066    gdb_73067                 OC12CCC1C2OC=N       3.37050    1.071570    0.958310   2.1399   74.36 -0.2542  0.0196  0.2738  1264.8933  0.146622 -439.041883 -439.033074 -439.032130 -439.075901  32.438 -1722.998524 -1733.468512 -1743.544424 -1601.211578
73067    gdb_73068                 OC12CCC1C2OC=O       3.39111    1.070900    0.957630   2.8652   69.37 -0.2645  0.0014  0.2659  1237.8238  0.134345 -458.944638 -458.936007 -458.935063 -458.978482  31.472 -1674.247350 -1683.940482 -1693.423398 -1559.088781
73068    gdb_73069                 OC12CNC1C2NC=O       2.60725    1.434010    1.159050   2.9392   68.91 -0.2298  0.0244  0.2542  1085.3405  0.136284 -455.108660 -455.100200 -455.099256 -455.142502  31.423 -1616.297522 -1626.097330 -1635.580246 -1500.777507
73069    gdb_73070                 OC12CNC1C2OC=N       3.43439    1.120380    0.992680   3.1969   70.85 -0.2277  0.0316  0.2593  1210.2496  0.135322 -455.072336 -455.063709 -455.062764 -455.105975  31.737 -1593.503885 -1603.198899 -1612.681187 -1477.856486
73070    gdb_73071                 OC12CNC1C2OC=O       3.46808    1.131730    1.004980   4.1259   65.96 -0.2363  0.0154  0.2517  1173.1483  0.123181 -474.975804 -474.967437 -474.966493 -475.009038  30.696 -1545.200124 -1554.169738 -1563.059658 -1436.036149
73071    gdb_73072                 OC12COC1C2CC=O       3.35508    0.959890    0.848170   2.4979   69.65 -0.2457 -0.0221  0.2237  1345.3536  0.133456 -458.912099 -458.903317 -458.902373 -458.946713  31.699 -1653.828835 -1663.427213 -1672.910129 -1539.153448
73072    gdb_73073                 OC12COC1C2NC=O       2.59249    1.497710    1.214160   2.1997   64.91 -0.2436  0.0169  0.2605  1038.9480  0.123442 -474.987614 -474.979271 -474.978327 -475.021176  30.579 -1552.611006 -1561.595680 -1570.485600 -1443.652853
73073    gdb_73074                 OC12COC1C2OC=N       3.52672    1.129760    1.002220   2.3778   67.05 -0.2459  0.0233  0.2692  1185.3199  0.122590 -474.951872 -474.943394 -474.942450 -474.985490  30.794 -1530.182579 -1539.082539 -1547.972459 -1421.259567
73074    gdb_73075                 OC12COC1C2OC=O       3.55625    1.138490    1.011390   3.7095   62.21 -0.2559  0.0055  0.2613  1151.5566  0.110420 -494.854743 -494.846510 -494.845565 -494.887959  29.769 -1481.504196 -1489.669343 -1497.965639 -1379.066489
73075    gdb_73076                CC12CCC1C=CC2=O       2.29421    1.871950    1.374490   3.4384   80.98 -0.2313 -0.0433  0.1880  1014.0604  0.160186 -385.923134 -385.915119 -385.914175 -385.955687  31.113 -1933.762482 -1945.620520 -1956.289428 -1804.934885
73076    gdb_73077                CC12CCN1C=CC2=O       2.45973    1.871140    1.391490   3.7660   78.58 -0.2170 -0.0342  0.1828   983.0054  0.148852 -401.969304 -401.961535 -401.960590 -402.001357  30.173 -1814.130402 -1825.253626 -1835.328911 -1691.366423
73077    gdb_73078                CC12COC1C=CC2=O       2.36880    1.904190    1.375330   1.9964   73.46 -0.2449 -0.0576  0.1872   972.0746  0.136382 -421.841558 -421.833825 -421.832881 -421.873741  29.429 -1746.239575 -1756.496837 -1765.979753 -1630.294737
73078    gdb_73079                CC12OCC1C=CC2=O       2.32436    1.977960    1.411060   4.3481   74.23 -0.2317 -0.0554  0.1763   963.5345  0.136200 -421.842925 -421.835209 -421.834265 -421.874967  29.553 -1747.097380 -1757.365310 -1766.848226 -1631.064063
73079    gdb_73080                OC12CCC1C=CC2=O       2.41781    1.897880    1.369970   3.0244   74.17 -0.2431 -0.0552  0.1879   969.4167  0.136677 -421.848996 -421.841389 -421.840445 -421.881115  29.708 -1750.906987 -1761.243315 -1770.726232 -1634.921989
73080    gdb_73081                OC12CNC1C=CC2=O       2.46308    1.916180    1.369080   2.4080   70.41 -0.2353 -0.0584  0.1769   947.1630  0.125467 -437.884849 -437.877399 -437.876455 -437.916727  28.979 -1624.800896 -1634.346563 -1643.236483 -1515.042042
73081    gdb_73082                OC12COC1C=CC2=O       2.50643    1.931030    1.369120   1.7689   66.79 -0.2591 -0.0691  0.1900   927.1672  0.112924 -457.766362 -457.759102 -457.758158 -457.798021  27.953 -1562.720176 -1571.496517 -1579.793441 -1459.561461
73082    gdb_73083                 CC12CCC1C=CCC2       2.34164    1.674310    1.307430   0.1844   90.26 -0.2325  0.0295  0.2621  1111.6301  0.208018 -351.171062 -351.162788 -351.161844 -351.203278  33.933 -2225.330147 -2240.580498 -2253.621390 -2069.805179
73083    gdb_73084                 CC12CCC1C=CCO2       2.37927    1.781200    1.386780   1.0601   83.53 -0.2390  0.0223  0.2613  1046.0756  0.183501 -387.092676 -387.084540 -387.083596 -387.124894  32.706 -2039.808993 -2053.368208 -2065.223108 -1897.400218
73084    gdb_73085                 CC12CCC1N=COC2       2.43875    1.772710    1.383610   2.0009   78.41 -0.2394  0.0232  0.2627  1021.1790  0.173171 -403.156846 -403.149032 -403.148088 -403.188727  31.169 -1931.472074 -1944.344167 -1955.606071 -1795.229203
73085    gdb_73086                 CC12CCC=CC1CO2       2.48773    1.702160    1.378290   1.3567   82.83 -0.2371  0.0208  0.2579  1050.6136  0.184144 -387.099221 -387.091150 -387.090206 -387.131449  32.324 -2043.916040 -2057.516042 -2069.370942 -1901.513540
73086    gdb_73087                 CC12COC1C=CCC2       2.37646    1.729480    1.306400   2.0307   82.71 -0.2397  0.0126  0.2523  1070.2799  0.184194 -387.091440 -387.083357 -387.082413 -387.123764  32.202 -2039.033392 -2052.625865 -2064.480765 -1896.691133
73087    gdb_73088                 CC12COC1C=CCO2       2.41255    1.841450    1.355840   2.0622   75.97 -0.2466  0.0055  0.2521  1013.0391  0.159603 -423.011181 -423.003211 -423.002267 -423.043629  30.970 -1852.336915 -1864.222562 -1874.891470 -1723.187405
73088    gdb_73089                 CC12COC=NC1CN2       2.53160    1.803750    1.411880   1.2290   75.02 -0.2243  0.0179  0.2422   989.4735  0.161614 -419.197308 -419.189467 -419.188523 -419.229485  30.584 -1808.258172 -1820.224141 -1830.893049 -1678.578417
73089    gdb_73090                 CC12COC=NC1CO2       2.55829    1.776490    1.379030   0.8357   71.21 -0.2452  0.0128  0.2579   983.5690  0.148882 -439.079742 -439.072018 -439.071073 -439.111857  29.731 -1746.755388 -1757.906223 -1767.981507 -1623.774291
73090    gdb_73091                 OC12CCC1C=CCC2       2.41940    1.707930    1.325030   1.3437   83.37 -0.2339  0.0283  0.2623  1061.9502  0.184398 -387.100665 -387.092681 -387.091736 -387.132596  32.770 -2044.822163 -2058.476759 -2070.331031 -1902.233293
73091    gdb_73092                 OC12CCC1N=COC2       2.52721    1.824440    1.388360   2.5587   71.75 -0.2416  0.0234  0.2650   971.5165  0.149219 -439.082517 -439.074874 -439.073930 -439.114367  30.162 -1748.496725 -1759.698388 -1769.774300 -1625.349339
73092    gdb_73093                 OC12COC1C=CCC2       2.44789    1.754130    1.312000   2.6397   75.69 -0.2429  0.0052  0.2481  1025.0313  0.160319 -423.018127 -423.010228 -423.009284 -423.050273  31.220 -1856.695592 -1868.625793 -1879.294701 -1727.356574
73093    gdb_73094               CC12CC(=N)OC1CO2       2.94939    1.495660    1.247420   3.0671   72.66 -0.2600  0.0245  0.2845  1054.2250  0.147986 -439.096096 -439.088161 -439.087217 -439.128769  30.465 -1757.017670 -1768.036100 -1778.112012 -1634.386724
73094    gdb_73095               CC12CC(=O)CC1CO2       2.76874    1.460310    1.247040   3.3152   74.47 -0.2393 -0.0186  0.2207  1077.6341  0.158829 -423.050560 -423.042371 -423.041427 -423.083537  31.551 -1877.047591 -1888.795815 -1899.464723 -1748.230034
73095    gdb_73096               CC12CC(=O)NC1CO2       2.93909    1.458330    1.218570   3.7811   71.81 -0.2422  0.0308  0.2731  1063.6552  0.148368 -439.122725 -439.114727 -439.113783 -439.155396  30.789 -1773.727607 -1784.706505 -1794.782417 -1651.095406
73096    gdb_73097               CC12CC(=O)OC1CN2       2.83173    1.484340    1.231070   3.1335   70.92 -0.2380  0.0094  0.2474  1060.0647  0.148582 -439.114394 -439.106493 -439.105548 -439.147283  30.355 -1768.499830 -1779.539595 -1789.614880 -1646.004425
73097    gdb_73098               CC12CC(=O)OC1CO2       2.96933    1.489780    1.240170   3.8240   67.61 -0.2619  0.0081  0.2699  1036.8086  0.135868 -458.998785 -458.991037 -458.990093 -459.031268  29.485 -1708.225080 -1718.472302 -1727.955218 -1592.212471
73098    gdb_73099               CC12CCC1CC(=N)O2       2.59468    1.544690    1.297880   3.2655   79.80 -0.2506  0.0326  0.2833  1080.5165  0.171867 -403.175636 -403.167441 -403.166496 -403.208446  32.165 -1943.262969 -1955.895980 -1967.157256 -1807.603053
73099    gdb_73100               CC12CCC1CC(=O)C2       2.61082    1.446820    1.221230   2.8858   81.40 -0.2353 -0.0128  0.2226  1126.1673  0.182778 -387.123011 -387.114554 -387.113610 -387.156554  33.095 -2058.844479 -2072.202263 -2084.057163 -1917.267153
73100    gdb_73101               CC12CCC1CC(=O)N2       2.63592    1.480490    1.242330   3.8744   78.93 -0.2370  0.0382  0.2752  1099.6761  0.172307 -403.199712 -403.191467 -403.190522 -403.232511  32.456 -1958.370875 -1970.972511 -1982.233788 -1822.704057
73101    gdb_73102               CC12CCC1CC(=O)O2       2.62041    1.543050    1.286710   4.3423   74.74 -0.2616  0.0172  0.2789  1063.8019  0.159711 -423.078604 -423.070578 -423.069633 -423.111265  31.202 -1894.645454 -1906.495961 -1917.164242 -1765.629603
73102    gdb_73103               CC12CCC1NC(=O)C2       2.80637    1.449120    1.192920   3.8125   78.74 -0.2376  0.0386  0.2762  1109.7102  0.172604 -403.197516 -403.189360 -403.188415 -403.230125  32.258 -1956.992866 -1969.650350 -1980.911626 -1821.206821
73103    gdb_73104               CC12CCC1NC(=O)N2       2.86278    1.498520    1.218670   4.0368   75.17 -0.2347  0.0673  0.3020  1075.7237  0.161055 -419.257824 -419.249645 -419.248700 -419.290274  32.199 -1846.232507 -1857.986378 -1868.654659 -1716.724062
73104    gdb_73105               CC12CCC1NC(=O)O2       2.84137    1.554280    1.252080   4.9021   71.37 -0.2545  0.0606  0.3150  1044.8501  0.148573 -439.140204 -439.132223 -439.131278 -439.172761  30.794 -1784.695837 -1795.685402 -1805.760686 -1661.992099
73105    gdb_73106               CC12CCC1OC(=N)C2       2.80038    1.490600    1.223510   3.2237   79.67 -0.2518  0.0323  0.2841  1099.0331  0.172097 -403.171393 -403.163249 -403.162304 -403.204132  31.997 -1940.600448 -1953.265462 -1964.526739 -1804.895979
73106    gdb_73107               CC12CCC1OC(=N)O2       2.76266    1.595110    1.291630   4.3804   72.72 -0.2493  0.0595  0.3088  1038.5643  0.148047 -439.108557 -439.100590 -439.099646 -439.141867  30.433 -1764.837060 -1775.835410 -1785.911322 -1642.605836
73107    gdb_73108               CC12CCC1OC(=O)C2       2.81763    1.482270    1.216070   4.4088   74.53 -0.2625  0.0165  0.2790  1082.7090  0.159942 -423.074284 -423.066297 -423.065352 -423.106932  31.041 -1891.934615 -1903.809595 -1914.477876 -1762.910607
73108    gdb_73109               CC12CCC1OC(=O)N2       2.78203    1.544360    1.263680   5.0205   71.28 -0.2565  0.0574  0.3139  1046.3429  0.148792 -439.138019 -439.130123 -439.129179 -439.170396  30.675 -1783.324730 -1794.367633 -1804.443545 -1660.508041
73109    gdb_73110               CC12CCC1OC(=O)O2       2.77991    1.598160    1.292110   5.2643   67.59 -0.2886  0.0449  0.3335  1017.9939  0.136215 -459.017209 -459.009486 -459.008542 -459.050051  29.228 -1719.786306 -1730.049216 -1739.532132 -1603.998973
73110    gdb_73111               CC12CNC1CC(=O)O2       2.66698    1.568370    1.296260   5.1749   71.59 -0.2389  0.0187  0.2575  1038.0823  0.148413 -439.118055 -439.110193 -439.109249 -439.150430  30.475 -1770.797140 -1781.861379 -1791.937291 -1647.979196
73111    gdb_73112               CC12COC1CC(=N)O2       2.66544    1.584370    1.293560   3.2663   72.82 -0.2594  0.0253  0.2847  1040.0617  0.148007 -439.096589 -439.088669 -439.087725 -439.129194  30.423 -1757.327032 -1768.354875 -1778.430787 -1634.653415
73112    gdb_73113               CC12COC1CC(=O)C2       2.65587    1.478380    1.245830   3.3660   74.56 -0.2401 -0.0187  0.2213  1080.1229  0.158983 -423.046953 -423.038776 -423.037832 -423.079967  31.391 -1874.784166 -1886.539920 -1897.208828 -1745.989827
73113    gdb_73114               CC12COC1CC(=O)N2       2.70752    1.517620    1.243280   3.9831   72.03 -0.2422  0.0308  0.2730  1057.5969  0.148440 -439.120990 -439.113003 -439.112059 -439.153599  30.736 -1772.638879 -1783.624679 -1793.700591 -1649.967772
73114    gdb_73115               CC12COC1CC(=O)O2       2.69023    1.583310    1.286120   3.8515   67.86 -0.2623  0.0090  0.2713  1022.0228  0.135869 -458.999307 -458.991561 -458.990617 -459.031735  29.456 -1708.552640 -1718.801117 -1728.284033 -1592.505518
73115    gdb_73116               OC12CCC1CC(=O)C2       2.64184    1.443780    1.249900   2.4123   74.38 -0.2380 -0.0164  0.2216  1077.8165  0.159131 -423.050292 -423.042139 -423.041195 -423.083238  32.035 -1876.879419 -1888.650233 -1899.319141 -1748.042409
73116    gdb_73117               OC12CCC1NC(=O)C2       2.80740    1.448400    1.214990   3.4097   71.60 -0.2393  0.0341  0.2734  1066.5030  0.148574 -439.122550 -439.114501 -439.113557 -439.155502  31.337 -1773.617793 -1784.564687 -1794.640599 -1651.161922
73117    gdb_73118               OC12CCC1OC(=N)C2       2.82322    1.486400    1.241410   3.1330   72.40 -0.2531  0.0275  0.2806  1056.7488  0.148354 -439.096296 -439.088391 -439.087446 -439.128946  30.931 -1757.143172 -1768.180427 -1778.255712 -1634.497793
73118    gdb_73119               OC12CCC1OC(=O)C2       2.83473    1.485430    1.238880   4.5945   67.31 -0.2619  0.0117  0.2737  1037.3725  0.136207 -458.999085 -458.991361 -458.990416 -459.031510  29.961 -1708.413333 -1718.675615 -1728.157903 -1592.364328
73119    gdb_73120               OC12COC1CC(=O)C2       2.70722    1.494200    1.267870   2.9014   67.58 -0.2446 -0.0225  0.2221  1028.7872  0.135238 -458.971726 -458.963810 -458.962866 -459.004389  30.335 -1691.245314 -1701.387115 -1710.870031 -1575.345657
73120    gdb_73121                CC12CCC1CC1CC21       2.28815    1.727900    1.519430   0.2301   87.50 -0.2566  0.0822  0.3388  1054.9403  0.208049 -351.150962 -351.142980 -351.142036 -351.182789  33.343 -2212.717216 -2228.150800 -2241.191692 -2056.948147
73121    gdb_73122                CC12CCC1CC1OC21       2.34487    1.794910    1.575870   1.7654   80.54 -0.2516  0.0891  0.3407  1000.2309  0.183979 -387.081969 -387.074219 -387.073275 -387.113654  31.722 -2033.090254 -2046.891687 -2058.746587 -1890.347017
73122    gdb_73123                CC12CCC1CN1CC21       2.35658    1.752610    1.522280   1.5279   83.85 -0.2229  0.0807  0.3036  1029.1179  0.196525 -367.186557 -367.178749 -367.177805 -367.218256  32.345 -2086.449227 -2101.102817 -2113.550713 -1936.977211
73123    gdb_73124                CC12CCC1OC1CC21       2.36675    1.789580    1.546520   1.4179   80.35 -0.2266  0.0834  0.3100  1005.6189  0.183696 -387.071393 -387.063620 -387.062676 -387.103147  32.003 -2026.453719 -2040.240719 -2052.095620 -1883.753780
73124    gdb_73125                CC12COC1CC1CC21       2.35212    1.794070    1.560350   1.7916   80.52 -0.2431  0.0818  0.3248  1002.4183  0.184466 -387.077035 -387.069378 -387.068434 -387.108599  31.493 -2029.994125 -2043.853916 -2055.708816 -1887.174959
73125    gdb_73126                CC12COC1CC1CN21       2.35881    1.878780    1.623040   0.8032   77.23 -0.2281  0.0780  0.3061   964.4919  0.172542 -403.115100 -403.107602 -403.106658 -403.146499  30.701 -1905.276084 -1918.346469 -1929.608373 -1768.730753
73126    gdb_73127                CC12COC1CC1NC21       2.38154    1.816640    1.550690   3.1210   77.40 -0.2329  0.0715  0.3044   984.5249  0.172876 -403.117898 -403.110297 -403.109352 -403.149570  30.754 -1907.031854 -1920.037605 -1931.298882 -1770.657833
73127    gdb_73128                CC12COC1CC1OC21       2.40673    1.843490    1.570190   2.8976   73.51 -0.2400  0.0778  0.3178   961.2737  0.160084 -423.003010 -422.995486 -422.994542 -423.034658  29.998 -1847.209538 -1859.375055 -1870.043963 -1717.558021
73128    gdb_73129                CC12COC1CN1CC21       2.41946    1.822320    1.566850   1.7253   76.97 -0.2270  0.0742  0.3013   976.2562  0.172734 -403.112134 -403.104608 -403.103664 -403.143621  30.585 -1903.414892 -1916.467707 -1927.729611 -1766.924782
73129    gdb_73130                CC12OCC1CC1CC21       2.42699    1.762040    1.536400   1.7666   80.37 -0.2402  0.0761  0.3164  1007.3854  0.184067 -387.078804 -387.071023 -387.070079 -387.110659  31.728 -2031.104188 -2044.886169 -2056.741069 -1888.467628
73130    gdb_73131                CC12OCC1CC1NC21       2.46646    1.777560    1.577510   2.6715   77.25 -0.2264  0.0721  0.2985   979.1488  0.172869 -403.119961 -403.112406 -403.111462 -403.151483  30.829 -1908.326405 -1921.361022 -1932.622926 -1771.858258
73131    gdb_73132                CC12OCC1CC1OC21       2.49575    1.802990    1.597730   3.0064   73.39 -0.2371  0.0728  0.3100   955.9132  0.160102 -423.004659 -422.997186 -422.996242 -423.036162  30.042 -1848.244301 -1860.441821 -1871.110729 -1718.501795
73132    gdb_73133                CC12OCC1CN1CC21       2.50795    1.781060    1.539180   1.3430   76.82 -0.2278  0.0667  0.2945   982.4107  0.172358 -403.113134 -403.105474 -403.104530 -403.144974  30.804 -1904.042401 -1917.011130 -1928.273034 -1767.773802
73133    gdb_73134                CC12OCC1OC1CC21       2.52092    1.828190    1.565850   1.2765   73.49 -0.2370  0.0704  0.3074   957.2212  0.159684 -422.997981 -422.990410 -422.989466 -423.029738  30.376 -1844.053796 -1856.189820 -1866.858728 -1714.470677
73134    gdb_73135                OC12CCC1CC1CC21       2.34877    1.740900    1.526840   1.4730   80.24 -0.2440  0.0790  0.3231  1009.7694  0.184480 -387.078777 -387.071097 -387.070153 -387.110317  32.183 -2031.087246 -2044.932604 -2056.787504 -1888.253020
73135    gdb_73136                OC12CCC1CC1NC21       2.38095    1.780170    1.565510   2.4118   77.19 -0.2347  0.0696  0.3043   978.6700  0.173109 -403.123142 -403.115575 -403.114631 -403.154631  31.374 -1910.322511 -1923.349598 -1934.611502 -1773.833656
73136    gdb_73137                OC12CCC1CC1OC21       2.39470    1.811520    1.599530   0.8651   73.36 -0.2483  0.0728  0.3212   953.5636  0.160217 -423.007957 -423.000430 -422.999486 -423.039456  30.668 -1850.313825 -1862.477460 -1873.146368 -1720.568810
73137    gdb_73138                OC12CCC1CN1CC21       2.42137    1.764560    1.529310   0.7650   76.68 -0.2304  0.0763  0.3067   984.3885  0.172800 -403.114003 -403.106467 -403.105522 -403.145467  31.243 -1904.587706 -1917.634246 -1928.895523 -1768.083164
73138    gdb_73139                OC12CCC1OC1CC21       2.42887    1.802220    1.557520   1.0408   73.15 -0.2297  0.0762  0.3059   960.1951  0.160127 -422.997806 -422.990356 -422.989412 -423.029215  30.822 -1843.943982 -1856.155934 -1866.824842 -1714.142490
73139    gdb_73140                OC12COC1CC1CC21       2.41073    1.812030    1.571500   2.3725   73.36 -0.2463  0.0682  0.3144   956.2764  0.160836 -423.002718 -422.995353 -422.994409 -423.034001  30.356 -1847.026306 -1859.291597 -1869.960505 -1717.145748
73140    gdb_73141                OC12COC1CC1NC21       2.43686    1.835930    1.561090   3.7711   70.25 -0.2358  0.0578  0.2936   938.9725  0.149093 -439.042271 -439.034929 -439.033985 -439.073689  29.687 -1723.241998 -1734.632541 -1744.708453 -1599.823528
73141    gdb_73142                OC12COC1CC1OC21       2.46373    1.863180    1.580150   3.3065   66.40 -0.2433  0.0522  0.2954   915.9456  0.136279 -458.926576 -458.919300 -458.918356 -458.957993  28.935 -1662.913283 -1673.456689 -1682.939605 -1546.231749
73142    gdb_73143                OC12COC1CN1CC21       2.48255    1.839120    1.578000   1.0286   69.91 -0.2345  0.0608  0.2953   930.4472  0.149123 -439.037340 -439.030124 -439.029179 -439.068522  29.415 -1720.147751 -1731.617361 -1741.692645 -1596.581189
73143    gdb_73144                CC12CCC1CC21CC1       2.47066    1.549040    1.339530   0.1738   89.09 -0.2513  0.0888  0.3401  1118.9923  0.206010 -351.123426 -351.114735 -351.113791 -351.156730  34.852 -2195.438128 -2210.426808 -2223.467700 -2040.595890
73144    gdb_73145                CC12CCC1CC21CO1       2.54450    1.563030    1.349360   1.6611   81.72 -0.2527  0.0743  0.3270  1075.6159  0.181907 -387.049963 -387.041445 -387.040501 -387.083167  33.319 -2013.006201 -2026.325707 -2038.180607 -1871.216150
73145    gdb_73146                CC12CCC1OC21CC1       2.54970    1.608700    1.355820   1.6583   82.12 -0.2215  0.0773  0.2988  1072.7216  0.181722 -387.048985 -387.040513 -387.039568 -387.081787  33.574 -2012.392498 -2025.740869 -2037.595142 -1870.350188
73146    gdb_73147                CC12CCN1CC21CO1       2.61755    1.582770    1.382770   2.2932   78.21 -0.2166  0.0686  0.2852  1044.2361  0.170280 -403.085392 -403.077039 -403.076095 -403.118420  32.385 -1886.634046 -1899.167911 -1910.429815 -1751.110928
73147    gdb_73148                CC12COC1CC21CC1       2.53142    1.578590    1.344270   1.8058   81.94 -0.2378  0.0710  0.3088  1074.5356  0.182212 -387.045798 -387.037392 -387.036448 -387.078540  33.179 -2010.392626 -2023.782413 -2035.637313 -1868.312666
73148    gdb_73149                CC12COC1CC21CN1       2.57478    1.585890    1.349060   2.0032   78.29 -0.2418  0.0612  0.3030  1050.1260  0.170994 -403.087405 -403.079151 -403.078206 -403.120038  32.277 -1887.897222 -1900.493210 -1911.754487 -1752.126237
73149    gdb_73150                CC12COC1CC21CO1       2.61733    1.590090    1.350690   0.7810   74.67 -0.2482  0.0597  0.3079  1031.9750  0.158104 -422.971545 -422.963313 -422.962369 -423.004274  31.630 -1827.464968 -1839.186208 -1849.855116 -1698.491788
73150    gdb_73151                CC12OCC1CC21CC1       2.53378    1.610330    1.383700   1.5762   82.24 -0.2341  0.0756  0.3096  1063.3628  0.182132 -387.049843 -387.041400 -387.040456 -387.082755  33.255 -2012.930900 -2026.297470 -2038.152370 -1870.957617
73151    gdb_73152                CC12OCC1CC21CN1       2.57528    1.616720    1.386070   1.1736   78.55 -0.2322  0.0677  0.2999  1040.0197  0.170952 -403.091401 -403.083114 -403.082170 -403.124135  32.355 -1890.404748 -1902.980028 -1914.241932 -1754.697142
73152    gdb_73153                CC12OCC1CC21CO1       2.62420    1.616310    1.381610   1.6357   74.89 -0.2391  0.0590  0.2981  1024.0454  0.158070 -422.974855 -422.966600 -422.965656 -423.007654  31.706 -1829.542023 -1841.248830 -1851.917738 -1700.612768
73153    gdb_73154                CC12OCC1NC21CC1       2.59706    1.630270    1.382280   2.2670   78.80 -0.2167  0.0759  0.2926  1042.0062  0.170563 -403.088182 -403.079849 -403.078905 -403.120858  32.790 -1888.384797 -1900.931211 -1912.193115 -1752.640795
73154    gdb_73155                CC12OCC1OC21CC1       2.62244    1.659250    1.393020   1.2976   75.28 -0.2303  0.0638  0.2941  1021.1914  0.157834 -422.971944 -422.963741 -422.962797 -423.004464  31.934 -1827.715344 -1839.454782 -1850.123690 -1698.611015
73155    gdb_73156                OC12CCC1CC21CC1       2.55298    1.569830    1.350620   1.2891   82.12 -0.2353  0.0808  0.3161  1072.6659  0.182812 -387.052826 -387.044547 -387.043603 -387.085479  33.459 -2014.802760 -2028.272240 -2040.127140 -1872.666951
73156    gdb_73157                OC12CCC1CC21CN1       2.58405    1.583810    1.363760   0.8156   78.36 -0.2396  0.0638  0.3034  1046.1761  0.171666 -403.094557 -403.086427 -403.085482 -403.127072  32.527 -1892.385166 -1905.058966 -1916.320242 -1756.540136
73157    gdb_73158                OC12CCC1CC21CO1       2.75898    1.574400    1.330590   1.8766   74.96 -0.2408  0.0659  0.3067  1032.8875  0.158928 -422.979660 -422.971705 -422.970761 -423.012116  31.631 -1832.557203 -1844.452264 -1855.121172 -1703.412714
73158    gdb_73159                OC12CCC1OC21CC1       2.63114    1.626560    1.368560   0.5710   75.22 -0.2296  0.0687  0.2983  1026.8985  0.158438 -422.976575 -422.968505 -422.967560 -423.008965  32.166 -1830.621338 -1842.444235 -1853.112516 -1701.435433
73159    gdb_73160                OC12COC1CC21CC1       2.63479    1.591740    1.349050   2.4167   75.08 -0.2412  0.0614  0.3025  1030.4338  0.158964 -422.973136 -422.965148 -422.964204 -423.005395  31.785 -1828.463335 -1840.337687 -1851.006595 -1699.195226
73160    gdb_73161                OC12COC1CC21CN1       2.67327    1.602690    1.358170   1.1962   71.41 -0.2472  0.0443  0.2915  1005.3412  0.147729 -439.013870 -439.006004 -439.005060 -439.046071  30.895 -1705.420115 -1716.481844 -1726.557756 -1582.492984
73161    gdb_73162                OC12COC1CC21CO1       2.81894    1.602920    1.342370   1.7915   67.86 -0.2483  0.0515  0.2997   986.9691  0.135118 -458.899672 -458.892030 -458.891086 -458.931759  29.890 -1646.030781 -1656.344518 -1665.827435 -1529.769678
73162    gdb_73163                 CC12CCC1CC2C#C       2.40468    1.389440    1.264730   0.7431   88.30 -0.2500  0.0474  0.2974  1150.6701  0.181740 -349.904217 -349.895328 -349.894384 -349.937514  34.939 -2058.225127 -2071.312455 -2083.167355 -1916.749458
73163    gdb_73164                 CC12CCC1CC2C#N       2.39915    1.406420    1.279050   4.1755   82.75 -0.2822  0.0274  0.3096  1120.9538  0.171606 -366.013194 -366.004666 -366.003722 -366.046390  32.780 -1978.005004 -1990.429683 -2001.691587 -1842.843331
73164    gdb_73165                 CC12CCC1NC2C#N       2.46734    1.419370    1.278080   4.7243   79.48 -0.2425  0.0154  0.2580  1099.7624  0.159942 -382.050419 -382.041980 -382.041036 -382.083397  32.324 -1852.759856 -1864.351202 -1875.020110 -1723.838759
73165    gdb_73166                 CC12CCC1OC2C#C       2.39489    1.462510    1.325690   1.9201   81.05 -0.2437  0.0197  0.2634  1092.2502  0.157672 -385.825898 -385.817242 -385.816298 -385.859097  33.318 -1872.746017 -1884.201822 -1894.870730 -1744.323790
73166    gdb_73167                 CC12CCC1OC2C#N       2.38662    1.483910    1.346130   4.4389   75.55 -0.2684 -0.0018  0.2667  1061.9741  0.147387 -401.931745 -401.923438 -401.922494 -401.964784  31.280 -1790.561791 -1801.347416 -1811.423328 -1668.416537
73167    gdb_73168                 CC12CCN1CC2C#N       2.45302    1.434770    1.331580   2.7232   79.06 -0.2308  0.0196  0.2504  1081.3425  0.160094 -382.048397 -382.040066 -382.039122 -382.081512  31.761 -1851.491032 -1863.150150 -1873.819058 -1722.655905
73168    gdb_73169                 CC12COC1CC2C#C       2.38142    1.441760    1.308100   1.7685   81.00 -0.2425  0.0407  0.2832  1097.3283  0.157823 -385.825853 -385.817175 -385.816231 -385.859178  33.274 -1872.717779 -1884.159778 -1894.828686 -1744.374619
73169    gdb_73170                 CC12COC1CC2C#N       2.38225    1.459300    1.321180   4.2192   75.60 -0.2577  0.0202  0.2779  1068.5075  0.147665 -401.933744 -401.925443 -401.924499 -401.966888  31.123 -1791.816181 -1802.605571 -1812.681483 -1669.736816
73170    gdb_73171                 CC12NCC1NC2C#N       2.51124    1.444720    1.299870   5.9361   76.31 -0.2326  0.0194  0.2520  1072.3763  0.148478 -398.088848 -398.080521 -398.079577 -398.121639  31.803 -1728.270228 -1739.042675 -1749.118587 -1605.609161
73171    gdb_73172                 CC12NCC1OC2C#C       2.47480    1.472630    1.333130   2.8160   77.89 -0.2255  0.0232  0.2487  1069.3892  0.146166 -401.863272 -401.854702 -401.853757 -401.896317  32.799 -1747.594367 -1758.214957 -1768.290242 -1625.452878
73172    gdb_73173                 CC12NCC1OC2C#N       2.47636    1.493280    1.350470   5.7207   72.49 -0.2419  0.0019  0.2438  1039.4190  0.135857 -417.969699 -417.961490 -417.960546 -418.002513  30.790 -1665.774096 -1675.732037 -1685.214953 -1549.865026
73173    gdb_73174                 CC12OCC1CC2C#C       2.43639    1.458280    1.334820   2.0415   81.24 -0.2382  0.0449  0.2831  1088.1201  0.157668 -385.828617 -385.819899 -385.818955 -385.862061  33.358 -1874.452214 -1885.869113 -1896.538021 -1746.183727
73174    gdb_73175                 CC12OCC1CC2C#N       2.43366    1.478430    1.354300   5.3575   75.84 -0.2597  0.0242  0.2839  1057.7462  0.147573 -401.937001 -401.928684 -401.927740 -401.970172  31.191 -1793.859978 -1804.639328 -1814.715240 -1671.797555
73175    gdb_73176                 CC12OCC1NC2C#C       2.48095    1.472820    1.334900   2.6125   77.92 -0.2313  0.0329  0.2642  1067.7974  0.146187 -401.864900 -401.856329 -401.855384 -401.897988  32.781 -1748.615952 -1759.235914 -1769.311199 -1626.501445
73176    gdb_73177                 CC12OCC1NC2C#N       2.48609    1.489480    1.348370   5.9280   72.51 -0.2516  0.0118  0.2634  1039.3394  0.135903 -417.972083 -417.963868 -417.962924 -418.004968  30.756 -1667.270078 -1677.224253 -1686.707169 -1551.405561
73177    gdb_73178                 CC12OCC1OC2C#C       2.46874    1.514820    1.385950   1.5634   74.14 -0.2445  0.0154  0.2599  1034.4864  0.133700 -421.747928 -421.739521 -421.738577 -421.780900  31.700 -1687.485908 -1697.320229 -1706.803145 -1572.036174
73178    gdb_73179                 CC12OCC1OC2C#N       2.47491    1.533710    1.401820   4.9926   68.81 -0.2686 -0.0069  0.2618  1006.1612  0.123360 -437.852946 -437.844895 -437.843951 -437.885710  29.690 -1604.781476 -1613.950010 -1622.839930 -1495.578595
73179    gdb_73180                 NC12CCC1NC2C#N       2.47673    1.431040    1.299750   4.3346   75.91 -0.2389  0.0128  0.2517  1071.2201  0.148906 -398.094545 -398.086137 -398.085193 -398.127669  31.992 -1731.845146 -1742.566765 -1752.642677 -1609.393040
73180    gdb_73181                 NC12CCC1OC2C#N       2.40208    1.499430    1.368130   4.4190   72.04 -0.2558 -0.0042  0.2516  1032.2672  0.136290 -417.975397 -417.967113 -417.966169 -418.008537  30.988 -1669.349643 -1679.260520 -1688.743436 -1553.645141
73181    gdb_73182                 NC12COC1CC2C#N       2.40810    1.471320    1.341470   3.7196   72.15 -0.2529  0.0180  0.2709  1039.2138  0.136725 -417.978482 -417.970298 -417.969353 -418.011519  30.740 -1671.285508 -1681.259136 -1690.741424 -1555.516372
73182    gdb_73183                 OC12CCC1CC2C#C       2.47687    1.386720    1.275730   0.7276   81.08 -0.2402  0.0431  0.2833  1107.1003  0.157923 -385.831176 -385.822447 -385.821503 -385.864546  33.931 -1876.058010 -1887.468006 -1898.136914 -1747.743087
73183    gdb_73184                 OC12CCC1CC2C#N       2.47106    1.403560    1.290540   3.0919   75.72 -0.2660  0.0238  0.2898  1077.3359  0.147841 -401.939832 -401.931505 -401.930560 -401.972968  31.727 -1795.636456 -1806.409531 -1816.484815 -1673.552070
73184    gdb_73185                 OC12CCC1NC2C#N       2.47104    1.446730    1.313200   4.8940   72.34 -0.2421  0.0135  0.2556  1049.0566  0.136209 -417.976024 -417.967796 -417.966851 -418.008962  31.224 -1669.743091 -1679.689108 -1689.171397 -1553.911832
73185    gdb_73186                 OC12CCC1OC2C#C       2.45785    1.462500    1.341370   2.4569   73.92 -0.2408  0.0152  0.2560  1046.9528  0.133799 -421.750848 -421.742326 -421.741382 -421.784062  32.342 -1689.318234 -1699.080391 -1708.563307 -1574.020358
73186    gdb_73187                 OC12CCC1OC2C#N       2.44764    1.485560    1.363270   3.8321   68.59 -0.2658 -0.0057  0.2601  1016.2586  0.123412 -437.856534 -437.848308 -437.847364 -437.889718  30.330 -1607.032979 -1616.091699 -1624.981619 -1498.093651
73187    gdb_73188                 OC12COC1CC2C#C       2.46823    1.432270    1.310650   1.8489   73.84 -0.2475  0.0336  0.2811  1056.0022  0.134008 -421.750400 -421.741917 -421.740973 -421.783560  32.248 -1689.037110 -1698.823740 -1708.306656 -1573.705348
73188    gdb_73189                 OC12COC1CC2C#N       2.47019    1.448140    1.323420   2.8641   68.67 -0.2642  0.0143  0.2785  1027.5177  0.123808 -437.857882 -437.849770 -437.848826 -437.890891  30.098 -1607.878861 -1617.009117 -1625.899037 -1498.829719
73189    gdb_73190                 CC12CCC1CC2C=O       2.49624    1.306380    1.163300   2.8989   82.77 -0.2392 -0.0252  0.2139  1185.2647  0.181772 -387.078569 -387.069654 -387.068710 -387.112835  33.725 -2030.956724 -2044.027109 -2055.882009 -1889.833087
73190    gdb_73191                 CC12CCC1CN2C=O       2.64441    1.350490    1.161630   4.3844   80.77 -0.2352  0.0280  0.2632  1156.9587  0.171040 -403.152860 -403.144155 -403.143211 -403.186697  32.580 -1928.970824 -1941.283805 -1952.545709 -1793.955360
73191    gdb_73192                 CC12CCC1OC2C=O       2.37418    1.530620    1.363640   3.7166   75.51 -0.2436 -0.0289  0.2147  1061.6269  0.157477 -423.002090 -422.993410 -422.992465 -423.036016  32.121 -1846.632230 -1858.072347 -1868.740627 -1718.410179
73192    gdb_73193                 CC12COC1CC2C=O       2.26196    1.505420    1.375740   2.8732   75.30 -0.2427 -0.0267  0.2160  1067.3311  0.157807 -423.002520 -422.993885 -422.992941 -423.036196  31.999 -1846.902059 -1858.370414 -1869.039322 -1718.523130
73193    gdb_73194                 CC12COC1CN2C=O       2.72353    1.370450    1.158650   3.9648   73.75 -0.2442  0.0190  0.2632  1114.5930  0.147091 -439.071891 -439.063464 -439.062520 -439.105467  30.927 -1741.828815 -1752.538511 -1762.614423 -1619.764509
73194    gdb_73195                 CC12NCC1OC2C=O       2.46267    1.474470    1.295600   3.8957   71.78 -0.2315 -0.0252  0.2063  1067.2137  0.146211 -439.043946 -439.035413 -439.034469 -439.077362  31.638 -1724.293076 -1734.936256 -1745.012168 -1602.128368
73195    gdb_73196                 CC12OCC1CC2C=O       2.44762    1.507850    1.395470   3.3022   75.08 -0.2432 -0.0173  0.2259  1050.6563  0.157865 -423.008615 -423.000017 -422.999073 -423.042177  32.004 -1850.726726 -1862.218299 -1872.887207 -1722.276262
73196    gdb_73197                 CC12OCC1NC2C=O       2.51396    1.448010    1.270840   4.2154   72.07 -0.2366 -0.0259  0.2107  1075.5868  0.146127 -439.045476 -439.036883 -439.035939 -439.079168  31.722 -1725.253164 -1735.858694 -1745.934606 -1603.261650
73197    gdb_73198                 CC12OCC1OC2C=O       2.47096    1.501000    1.316650   3.3470   68.29 -0.2504 -0.0357  0.2147  1042.6422  0.133534 -458.927153 -458.918729 -458.917785 -458.960605  30.680 -1663.275355 -1673.098381 -1682.581297 -1547.870803
73198    gdb_73199                 OC12CCC1CC2C=O       2.38139    1.462080    1.323060   1.6338   75.06 -0.2433 -0.0256  0.2177  1076.0867  0.157916 -423.007200 -422.998538 -422.997594 -423.040830  32.617 -1849.838801 -1861.290213 -1871.959121 -1721.431007
73199    gdb_73200                 OC12CCC1NC2C=O       2.49406    1.421570    1.266270   1.8426   72.15 -0.2367 -0.0300  0.2067  1076.5907  0.146177 -439.046856 -439.038153 -439.037209 -439.080990  32.253 -1726.119127 -1736.655630 -1746.731542 -1604.404971
73200    gdb_73201                 OC12CCC1OC2C=O       2.38626    1.570570    1.404830   3.8230   68.43 -0.2461 -0.0312  0.2149  1004.8339  0.134007 -458.927837 -458.919522 -458.918578 -458.961139  30.890 -1663.704572 -1673.595996 -1683.078912 -1548.205893
73201    gdb_73202                 OC12COC1CC2C=O       2.35913    1.510430    1.375480   2.1048   68.05 -0.2486 -0.0338  0.2148  1022.6284  0.134048 -458.927407 -458.919009 -458.918064 -458.960822  30.934 -1663.434743 -1673.274084 -1682.756372 -1548.006972
73202    gdb_73203                 CC12CC=CCC1CO2       2.45983    1.688380    1.394930   1.7132   82.28 -0.2359  0.0233  0.2592  1050.2035  0.183722 -387.097002 -387.088829 -387.087885 -387.129423  32.453 -2042.523597 -2056.059594 -2067.914494 -1900.242207
73203    gdb_73204                 CC12CCC1CC=CC2       2.32101    1.672610    1.375140   0.2210   89.22 -0.2361  0.0259  0.2620  1095.7134  0.207536 -351.168173 -351.159727 -351.158782 -351.201046  34.058 -2223.517273 -2238.659693 -2251.699957 -2068.404578
73204    gdb_73205                 CC12CCC1CN=CO2       2.39386    1.753850    1.458050   2.3440   78.75 -0.2432  0.0337  0.2769  1014.9849  0.172343 -403.161287 -403.153238 -403.152294 -403.193749  31.539 -1934.258842 -1946.983469 -1958.245373 -1798.380553
73205    gdb_73206                 CC12CCC1OC=NC2       2.47383    1.799670    1.361750   2.2664   78.33 -0.2435  0.0314  0.2749  1022.0105  0.172709 -403.156273 -403.148308 -403.147363 -403.188615  31.333 -1931.112512 -1943.889850 -1955.151127 -1795.158922
73206    gdb_73207                 CC12CN=COC1CN2       2.49632    1.765180    1.429420   0.9533   74.44 -0.2287  0.0172  0.2459   994.0610  0.161213 -419.196627 -419.188656 -419.187712 -419.229472  30.696 -1807.830839 -1819.715232 -1830.384140 -1678.570260
73207    gdb_73208                 CC12CN=COC1CO2       2.57289    1.779960    1.417800   2.3575   71.26 -0.2434  0.0203  0.2637   977.6535  0.148520 -439.080898 -439.073053 -439.072109 -439.113517  29.816 -1747.480788 -1758.555694 -1768.631606 -1624.815956
73208    gdb_73209                 CC12CNC1CN=CO2       2.42905    1.788400    1.455920   3.2563   75.60 -0.2266  0.0357  0.2622   993.8199  0.161123 -419.200131 -419.192248 -419.191303 -419.232428  30.678 -1810.029630 -1821.969244 -1832.637524 -1680.425176
73209    gdb_73210                 CC12COC1CC=CC2       2.40050    1.735780    1.302410   1.6479   82.09 -0.2392  0.0175  0.2567  1065.6223  0.183865 -387.089395 -387.081166 -387.080222 -387.122454  32.309 -2037.750136 -2051.250992 -2063.105892 -1895.869096
73210    gdb_73211                 CC12COC1CN=CO2       2.44744    1.824510    1.440770   2.7224   71.72 -0.2447  0.0234  0.2680   976.9285  0.148450 -439.081637 -439.073786 -439.072842 -439.114380  29.752 -1747.944517 -1759.015659 -1769.091571 -1625.357497
73211    gdb_73212                 OC12CCC1CC=CC2       2.35275    1.681680    1.400030   1.0850   82.15 -0.2389  0.0223  0.2612  1048.5731  0.183874 -387.096683 -387.088472 -387.087528 -387.129393  32.976 -2042.323422 -2055.835573 -2067.690473 -1900.223381
73212    gdb_73213                 OC12CCC1OC=NC2       2.53159    1.826530    1.377560   1.9763   71.34 -0.2411  0.0272  0.2683   974.3742  0.148794 -439.082153 -439.074357 -439.073413 -439.114459  30.335 -1748.268312 -1759.373966 -1769.449878 -1625.407070
73213    gdb_73214                 OC12COC1CC=CC2       2.46922    1.764360    1.319970   2.2027   75.18 -0.2445  0.0072  0.2517  1017.2853  0.160187 -423.016888 -423.008958 -423.008013 -423.049423  31.185 -1855.918108 -1867.828857 -1878.497137 -1726.823192
73214    gdb_73215                 CC12CCC1CCC2=O       2.09119    1.847430    1.363590   2.7494   81.24 -0.2313 -0.0144  0.2169  1063.9668  0.183286 -387.123147 -387.114680 -387.113736 -387.156196  33.034 -2058.929820 -2072.281329 -2084.136229 -1917.042505
73215    gdb_73216                 CC12CCC1CNC2=O       2.10987    1.875250    1.424070   3.5836   78.34 -0.2341  0.0350  0.2691  1029.3289  0.172877 -403.195052 -403.186759 -403.185815 -403.227763  32.154 -1955.446683 -1968.018199 -1979.280103 -1819.724644
73216    gdb_73217                 CC12CCC1COC2=N       2.11605    1.888930    1.439730   2.9214   79.15 -0.2531  0.0283  0.2813  1026.0852  0.172596 -403.168019 -403.159852 -403.158908 -403.200615  31.822 -1938.483233 -1951.133814 -1962.395718 -1802.689030
73217    gdb_73218                 CC12CCC1COC2=O       2.12631    1.896270    1.447670   4.2257   74.14 -0.2581  0.0131  0.2712  1006.6247  0.160409 -423.070217 -423.062159 -423.061215 -423.102792  30.889 -1889.382536 -1901.212963 -1911.881871 -1760.312720
73218    gdb_73219                 CC12CCC1OCC2=O       2.09503    1.896120    1.416100   1.9352   74.35 -0.2371 -0.0271  0.2100  1015.3834  0.159055 -423.041305 -423.033017 -423.032073 -423.074350  31.572 -1871.239996 -1882.926096 -1893.595004 -1742.465109
73219    gdb_73220                 CC12COC1CCC2=O       2.17354    1.884940    1.371160   1.6391   74.26 -0.2406 -0.0229  0.2177  1017.9897  0.159399 -423.047270 -423.039038 -423.038093 -423.080042  31.360 -1874.983087 -1886.704327 -1897.372608 -1746.036890
73220    gdb_73221                 CC12COC1CNC2=O       2.21583    1.895580    1.402640   2.7124   71.30 -0.2430  0.0259  0.2690   991.1035  0.149124 -439.116951 -439.108929 -439.107985 -439.149466  30.418 -1770.104370 -1781.068207 -1791.144119 -1647.374277
73221    gdb_73222                 CC12COC1COC2=N       2.23144    1.913870    1.407550   2.0803   72.10 -0.2614  0.0182  0.2796   989.2684  0.148733 -439.089649 -439.081708 -439.080764 -439.122186  30.110 -1752.972119 -1763.986785 -1774.062697 -1630.255832
73222    gdb_73223                 CC12COC1COC2=O       2.23333    1.920980    1.421540   3.4344   67.16 -0.2666  0.0028  0.2693   969.1188  0.136582 -458.990925 -458.983132 -458.982187 -459.023314  29.158 -1703.292859 -1713.511843 -1722.994132 -1587.221265
73223    gdb_73224                 CC12NCC1COC2=O       2.34866    1.891650    1.341430   4.8916   70.70 -0.2340  0.0122  0.2462   998.3335  0.149144 -439.107176 -439.099220 -439.098276 -439.139695  30.208 -1763.970470 -1774.975722 -1785.051634 -1641.242887
73224    gdb_73225                 CC12NCC1NCC2=O       2.20872    1.909530    1.354520   2.9220   74.37 -0.2061 -0.0167  0.1895  1016.4188  0.160548 -419.199372 -419.191031 -419.190087 -419.232208  31.978 -1809.553351 -1821.205566 -1831.874474 -1680.287124
73225    gdb_73226                 CC12NCC1OCC2=O       2.24508    1.929180    1.360240   2.7258   71.21 -0.2237 -0.0244  0.1993   996.4495  0.147638 -439.079315 -439.071080 -439.070135 -439.112140  31.053 -1746.487441 -1757.317619 -1767.392904 -1623.951876
73226    gdb_73227                 CC12OCC1CCC2=O       2.17268    1.939410    1.369560   3.6391   74.38 -0.2296 -0.0270  0.2026  1015.7041  0.159379 -423.045394 -423.037173 -423.036229 -423.078102  31.458 -1873.805880 -1885.534023 -1896.202931 -1744.819522
73227    gdb_73228                 CC12OCC1CNC2=O       2.19519    1.953570    1.404410   4.8235   71.41 -0.2295  0.0185  0.2480   989.1956  0.148931 -439.115048 -439.106995 -439.106051 -439.147593  30.545 -1768.910220 -1779.854605 -1789.930517 -1646.198953
73228    gdb_73229                 CC12OCC1COC2=N       2.23084    1.967510    1.406350   3.9087   72.47 -0.2525  0.0107  0.2632   986.7217  0.148540 -439.088273 -439.080307 -439.079363 -439.120816  30.246 -1752.108667 -1763.107645 -1773.183557 -1629.396144
73229    gdb_73230                 CC12OCC1COC2=O       2.22302    1.972990    1.422700   4.9908   67.32 -0.2500 -0.0031  0.2469   967.1744  0.136375 -458.988968 -458.981114 -458.980170 -459.021463  29.334 -1702.064824 -1712.245530 -1721.728446 -1586.059745
73230    gdb_73231                 CC12OCC1NCC2=O       2.17583    1.967380    1.388740   3.2162   70.88 -0.2180 -0.0314  0.1866   991.1196  0.148086 -439.081848 -439.073724 -439.072779 -439.114471  30.879 -1748.076922 -1758.976753 -1769.052037 -1625.414600
73231    gdb_73232                 CC12OCC1OCC2=O       2.20038    1.987240    1.399620   2.4085   67.71 -0.2365 -0.0391  0.1975   971.1443  0.135085 -458.960895 -458.952842 -458.951898 -458.993580  30.028 -1684.448764 -1694.504596 -1703.987512 -1568.562912
73232    gdb_73233                 NC12CNC1COC2=N       2.21516    1.930960    1.451670   3.0258   72.55 -0.2375  0.0227  0.2602   975.3336  0.150655 -435.253305 -435.245537 -435.244593 -435.285381  30.526 -1694.792622 -1705.915219 -1715.991131 -1571.426863
73233    gdb_73234                 NC12CNC1COC2=O       2.22763    1.935410    1.460910   4.7357   67.55 -0.2441  0.0077  0.2519   955.9936  0.138439 -455.154249 -455.146600 -455.145656 -455.186250  29.615 -1644.905029 -1655.213747 -1664.696663 -1528.229771
73234    gdb_73235                 NC12COC1CNC2=O       2.28110    1.910720    1.408870   1.8539   67.92 -0.2443  0.0204  0.2647   963.8508  0.138382 -455.162217 -455.154471 -455.153526 -455.194340  29.871 -1649.905021 -1660.152871 -1669.635159 -1533.306319
73235    gdb_73236                 NC12COC1COC2=N       2.28539    1.933850    1.421780   1.2925   68.74 -0.2462  0.0134  0.2596   960.6793  0.137954 -455.134959 -455.127273 -455.126329 -455.167110  29.615 -1632.800381 -1643.085881 -1652.568797 -1516.219249
73236    gdb_73237                 NC12COC1COC2=O       2.29420    1.936920    1.432280   3.0320   63.82 -0.2566 -0.0020  0.2546   941.4349  0.125757 -475.035384 -475.027834 -475.026890 -475.067435  28.677 -1582.587111 -1592.069399 -1600.959319 -1472.680792
73237    gdb_73238                 OC12CCC1CCC2=O       2.21125    1.877350    1.358130   2.5626   74.31 -0.2466 -0.0284  0.2182  1015.7715  0.159942 -423.050922 -423.042938 -423.041994 -423.083397  31.508 -1877.274750 -1889.151613 -1899.820521 -1748.142183
73238    gdb_73239                 OC12CCC1CNC2=O       2.20755    1.900570    1.419510   3.1861   71.31 -0.2425  0.0204  0.2629   984.6231  0.149620 -439.122138 -439.114305 -439.113360 -439.154395  30.621 -1773.359259 -1784.441696 -1794.516980 -1650.467269
73239    gdb_73240                 OC12CCC1COC2=N       2.20728    1.919720    1.438610   2.2061   72.11 -0.2639  0.0145  0.2784   980.4283  0.149150 -439.095565 -439.087773 -439.086829 -439.127838  30.474 -1756.684463 -1767.792627 -1777.868539 -1633.802513
73240    gdb_73241                 OC12CCC1COC2=O       2.21302    1.920780    1.450270   3.2178   67.17 -0.2628 -0.0004  0.2625   961.6456  0.136945 -458.995591 -458.987913 -458.986969 -459.027795  29.550 -1706.220816 -1716.511964 -1725.994880 -1590.033132
73241    gdb_73242                 OC12CCC1NCC2=O       2.20339    1.903790    1.384570   1.2760   70.68 -0.2238 -0.0339  0.1900   990.4999  0.148750 -439.086750 -439.078880 -439.077935 -439.119139  30.883 -1751.152971 -1762.212189 -1772.287474 -1628.343812
73242    gdb_73243                 OC12CCC1OCC2=O       2.21776    1.922990    1.397520   1.6902   67.37 -0.2460 -0.0413  0.2046   971.1849  0.135636 -458.965508 -458.957663 -458.956719 -458.998013  30.154 -1687.343463 -1697.529817 -1707.012733 -1571.344659
73243    gdb_73244                 OC12CNC1CNC2=O       2.27118    1.914870    1.409040   3.0788   68.10 -0.2367  0.0193  0.2561   963.8840  0.138417 -455.161279 -455.153617 -455.152673 -455.193309  29.854 -1649.316418 -1659.616978 -1669.099894 -1532.659357
73244    gdb_73245                 OC12CNC1COC2=N       2.27090    1.938800    1.427530   2.2085   68.93 -0.2401  0.0125  0.2526   959.4918  0.137923 -455.134612 -455.126985 -455.126041 -455.166690  29.684 -1632.582635 -1642.905158 -1652.388074 -1515.955695
73245    gdb_73246                 OC12CNC1COC2=O       2.27669    1.940060    1.439370   3.6231   63.98 -0.2472 -0.0027  0.2446   940.5610  0.125734 -475.034154 -475.026648 -475.025704 -475.066153  28.752 -1581.815275 -1591.325173 -1600.215093 -1471.876325
73246    gdb_73247                 OC12COC1CCC2=O       2.29276    1.917710    1.370630   1.3882   67.41 -0.2550 -0.0384  0.2166   968.9854  0.136285 -458.973711 -458.966083 -458.965139 -459.005731  29.665 -1692.490919 -1702.813442 -1712.296358 -1576.187774
73247    gdb_73248                 OC12COC1CNC2=O       2.33505    1.919030    1.393190   2.4143   64.38 -0.2542  0.0095  0.2638   946.6173  0.125838 -475.042551 -475.035038 -475.034093 -475.074525  28.824 -1587.084468 -1596.589974 -1605.479266 -1477.129831
73248    gdb_73249                 OC12COC1COC2=N       2.34213    1.943850    1.404420   1.4543   65.22 -0.2658  0.0031  0.2689   943.3002  0.125303 -475.015747 -475.008260 -475.007316 -475.047774  28.678 -1570.264716 -1579.786538 -1588.676458 -1460.343337
73249    gdb_73250                 OC12COC1COC2=O       2.34289    1.944790    1.416310   1.9362   60.33 -0.2724 -0.0128  0.2596   924.7280  0.113074 -494.914697 -494.907314 -494.906369 -494.946688  27.773 -1519.125870 -1527.824400 -1536.120697 -1415.919465
73250    gdb_73251                 CC12CCC1CCC=C2       2.32583    1.624650    1.376900   0.2492   90.63 -0.2345  0.0314  0.2660  1106.9356  0.208131 -351.172098 -351.163826 -351.162882 -351.204304  33.901 -2225.980246 -2241.231852 -2254.272744 -2070.449003
73251    gdb_73252                 CC12CCC1COC=N2       2.42796    1.728260    1.453370   1.9321   79.19 -0.2395  0.0283  0.2677  1016.1808  0.172725 -403.160181 -403.152242 -403.151298 -403.192334  31.371 -1933.564817 -1946.358470 -1957.620375 -1797.492628
73252    gdb_73253                 CC12CCC1OCC=C2       2.39298    1.683790    1.426380   1.1467   83.60 -0.2367  0.0228  0.2596  1050.1624  0.183989 -387.091143 -387.083074 -387.082130 -387.123225  32.480 -2038.847022 -2052.448280 -2064.303180 -1896.352906
73253    gdb_73254                 CC12CNC1COC=N2       2.54830    1.782690    1.323150   1.6656   75.15 -0.2211  0.0198  0.2408  1012.9695  0.161711 -419.193979 -419.186195 -419.185250 -419.226095  30.566 -1806.169195 -1818.170932 -1828.839212 -1676.451162
73254    gdb_73255                 CC12COC1CCC=C2       2.38935    1.704520    1.378620   1.4512   83.37 -0.2381  0.0221  0.2602  1059.6168  0.184199 -387.096536 -387.088429 -387.087485 -387.128851  32.234 -2042.231178 -2055.808590 -2067.663490 -1899.883271
73255    gdb_73256                 CC12COC1COC=N2       2.48519    1.790900    1.445420   1.7231   72.21 -0.2502  0.0197  0.2699   977.1996  0.148929 -439.081360 -439.073661 -439.072716 -439.113463  29.584 -1747.770697 -1758.937220 -1769.012504 -1624.782071
73256    gdb_73257                 CC12OCC1CCC=C2       2.50800    1.671710    1.284870   1.9287   83.17 -0.2376  0.0155  0.2532  1080.0442  0.184110 -387.094618 -387.086507 -387.085563 -387.127031  32.341 -2041.027616 -2054.602518 -2066.457418 -1898.741205
73257    gdb_73258                 CC12OCC1OCC=C2       2.55633    1.754940    1.335920   1.9308   76.50 -0.2453  0.0060  0.2513  1021.1776  0.159578 -423.011612 -423.003646 -423.002701 -423.044008  31.011 -1852.607371 -1864.495529 -1875.163809 -1723.425231
73258    gdb_73259                 OC12CCC1CCC=C2       2.49954    1.672760    1.260710   1.1518   83.47 -0.2412  0.0195  0.2606  1082.0623  0.184135 -387.095592 -387.087468 -387.086523 -387.127826  32.955 -2041.638810 -2055.205554 -2067.059827 -1899.240075
73259    gdb_73260                 OC12CCC1OCC=C2       2.45680    1.705850    1.422490   1.6456   76.24 -0.2299  0.0076  0.2376  1005.4179  0.160430 -423.019143 -423.011388 -423.010444 -423.050913  31.291 -1857.333141 -1869.353704 -1880.022612 -1727.758180
73260    gdb_73261                 OC12COC1CCC=C2       2.44005    1.726100    1.380200   2.3210   76.27 -0.2439  0.0069  0.2508  1014.1873  0.160555 -423.023584 -423.015760 -423.014816 -423.055594  31.109 -1860.119909 -1872.097173 -1882.766081 -1730.695550
73261    gdb_73262                  CC12CCC1CCCC2       2.20614    1.607130    1.290660   0.1414   91.43 -0.2687  0.0799  0.3487  1164.8818  0.231966 -352.375832 -352.367314 -352.366370 -352.408179  35.337 -2353.482545 -2370.356889 -2384.583773 -2184.668818
73262    gdb_73263                  CC12CCC1CCCO2       2.25530    1.710410    1.357110   1.2159   84.82 -0.2372  0.0803  0.3175  1099.0892  0.207572 -388.300446 -388.292085 -388.291141 -388.332718  34.111 -2169.843918 -2185.039049 -2198.079941 -2014.098067
73263    gdb_73264                  CC12CCC1CCOC2       2.38106    1.648160    1.272050   1.2730   84.61 -0.2398  0.0819  0.3217  1116.7398  0.208241 -388.292607 -388.284387 -388.283443 -388.324777  33.625 -2164.924875 -2180.208484 -2193.249377 -2009.115018
73264    gdb_73265                  CC12CCC1COCC2       2.29565    1.639890    1.321370   1.2603   84.70 -0.2410  0.0809  0.3219  1109.0710  0.208139 -388.294264 -388.286031 -388.285087 -388.326435  33.646 -2165.964658 -2181.240109 -2194.281001 -2010.155428
73265    gdb_73266                  CC12CCC1COCO2       2.35093    1.749010    1.392370   1.8365   77.66 -0.2534  0.0797  0.3331  1043.2711  0.183987 -424.225129 -424.217111 -424.216167 -424.257164  32.239 -1986.248590 -1999.881223 -2011.736123 -1843.468957
73266    gdb_73267                  CC12CCC1OCCC2       2.37610    1.678820    1.283440   1.2384   84.93 -0.2363  0.0835  0.3198  1112.0403  0.207790 -388.296282 -388.288014 -388.287070 -388.328468  33.864 -2167.230971 -2182.484460 -2195.525352 -2011.431154
73267    gdb_73268                  CC12CCC1OCCO2       2.30928    1.782830    1.401370   0.2448   77.80 -0.2289  0.0807  0.3096  1042.2993  0.183775 -424.218853 -424.210790 -424.209846 -424.250870  32.551 -1982.310344 -1995.914739 -2007.769639 -1839.519416
73268    gdb_73269                  CC12CCC1OCOC2       2.41427    1.660360    1.465320   1.0863   77.28 -0.2364  0.0869  0.3234  1036.3230  0.183790 -424.217790 -424.209505 -424.208561 -424.250402  32.420 -1981.643302 -1995.108390 -2006.963290 -1839.225741
73269    gdb_73270                  CC12CCCCC1CO2       2.38695    1.607380    1.276780   1.6316   84.25 -0.2379  0.0792  0.3171  1127.3586  0.207949 -388.300888 -388.292474 -388.291530 -388.333615  33.773 -2170.121277 -2185.283150 -2198.324042 -2014.660943
73270    gdb_73271                  CC12CCCOC1CO2       2.45214    1.686760    1.330190   1.6718   77.76 -0.2436  0.0840  0.3276  1064.0199  0.183591 -424.221407 -424.213206 -424.212261 -424.253849  32.427 -1983.913002 -1997.430800 -2009.285073 -1841.388765
73271    gdb_73272                  CC12CCOCC1CO2       2.49403    1.637150    1.304790   0.9734   77.30 -0.2402  0.0746  0.3147  1071.0806  0.184190 -424.218010 -424.209897 -424.208953 -424.250480  32.085 -1981.781354 -1995.354373 -2007.209273 -1839.274687
73272    gdb_73273                  CC12COC1CCCC2       2.23860    1.662730    1.297890   1.6869   84.34 -0.2388  0.0786  0.3174  1121.7584  0.208065 -388.299077 -388.290696 -388.289752 -388.331618  33.668 -2168.984859 -2184.167439 -2197.208331 -2013.407807
73273    gdb_73274                  CC12COC1CCCO2       2.27951    1.776740    1.355720   1.7945   77.80 -0.2427  0.0762  0.3189  1058.4087  0.183632 -424.222351 -424.214128 -424.213184 -424.254791  32.419 -1984.505370 -1998.009364 -2009.864264 -1841.979878
73274    gdb_73275                  CC12COC1CCOC2       2.30437    1.718390    1.338470   0.9417   77.46 -0.2389  0.0815  0.3204  1063.4615  0.184368 -424.216331 -424.208250 -424.207306 -424.248654  31.962 -1980.727766 -1994.320866 -2006.175766 -1838.128856
73275    gdb_73276                  CC12COC1COCC2       2.33554    1.690290    1.318170   2.5919   77.63 -0.2399  0.0747  0.3146  1070.2949  0.184077 -424.214926 -424.206812 -424.205868 -424.247305  32.016 -1979.846116 -1993.418508 -2005.273408 -1837.282346
73276    gdb_73277                  CC12COC1COCO2       2.37929    1.809090    1.374880   2.5338   70.65 -0.2515  0.0687  0.3202  1008.7170  0.159913 -460.144050 -460.136134 -460.135189 -460.176391  30.560 -1799.037555 -1810.956461 -1821.624742 -1669.564878
73277    gdb_73278                  CC12COCCC1CO2       2.44626    1.655330    1.313250   2.5457   77.45 -0.2357  0.0770  0.3127  1072.6582  0.183935 -424.217147 -424.208919 -424.207975 -424.249974  32.173 -1981.239813 -1994.740669 -2006.595569 -1838.957168
73278    gdb_73279                  CC12COCOC1CO2       2.50774    1.735670    1.371570   2.3676   70.48 -0.2494  0.0748  0.3242  1010.5479  0.159930 -460.143229 -460.135278 -460.134333 -460.175707  30.613 -1798.522370 -1810.419313 -1821.087594 -1669.135662
73279    gdb_73280                  OC12CCC1CCCC2       2.26168    1.632300    1.310880   1.2079   84.44 -0.2494  0.0769  0.3263  1114.9458  0.208334 -388.305662 -388.297411 -388.296467 -388.337787  34.194 -2173.117005 -2188.381162 -2201.422054 -2017.278910
73280    gdb_73281                  OC12CCC1CCOC2       2.33178    1.675110    1.349510   1.4252   77.51 -0.2405  0.0774  0.3179  1059.5146  0.184343 -424.221190 -424.213123 -424.212179 -424.253262  32.637 -1983.776832 -1997.378717 -2009.233617 -1841.020417
73281    gdb_73282                  OC12CCC1COCC2       2.35077    1.666220    1.343200   1.5309   77.72 -0.2394  0.0758  0.3151  1059.1361  0.184376 -424.223485 -424.215475 -424.214530 -424.255507  32.584 -1985.216965 -1998.854618 -2010.708891 -1842.429175
73282    gdb_73283                  OC12CCC1OCCC2       2.44150    1.700500    1.297830   1.9689   77.96 -0.2398  0.0757  0.3155  1063.5577  0.183898 -424.223805 -424.215716 -424.214771 -424.255869  32.886 -1985.417768 -1999.005848 -2010.860121 -1842.656333
73283    gdb_73284                  OC12CCC1OCOC2       2.39003    1.754450    1.392180   2.6426   70.09 -0.2520  0.0704  0.3224  1002.6006  0.160653 -460.145558 -460.137817 -460.136873 -460.177372  30.954 -1799.983839 -1812.012559 -1822.681467 -1670.180464
73284    gdb_73285                  OC12COC1CCCC2       2.28466    1.689020    1.319030   2.1616   77.42 -0.2414  0.0688  0.3101  1071.8537  0.184287 -424.226491 -424.218337 -424.217393 -424.258837  32.607 -1987.103257 -2000.650549 -2012.505449 -1844.518780
73285    gdb_73286                  OC12COC1CCOC2       2.37362    1.735780    1.342160   1.0166   70.32 -0.2398  0.0715  0.3114  1018.1560  0.160737 -460.142903 -460.135118 -460.134173 -460.174948  30.795 -1798.317802 -1810.318912 -1820.987192 -1668.659383
73286    gdb_73287                  OC12COC1COCC2       2.38500    1.718990    1.341700   2.6848   70.76 -0.2417  0.0622  0.3039  1019.8215  0.160310 -460.141776 -460.133906 -460.132962 -460.173914  30.952 -1797.610600 -1809.558371 -1820.227279 -1668.010538
73287    gdb_73288              CC12CCC3(C)C1CC23       2.75797    1.760980    1.267650   0.1184   89.61 -0.2717  0.0958  0.3675  1091.1319  0.207056 -351.135607 -351.127404 -351.126460 -351.167470  34.114 -2203.081815 -2218.376719 -2231.417611 -2047.335336
73288    gdb_73289              CC12CCC3(C)C1OC23       2.78344    1.804820    1.277950   1.8976   82.04 -0.2288  0.0808  0.3096  1052.6868  0.182644 -387.051335 -387.043303 -387.042359 -387.083068  32.935 -2013.867144 -2027.491619 -2039.346519 -1871.154027
73289    gdb_73290              CC12CCC3(O)C1CC23       2.78483    1.803870    1.290080   1.4097   81.99 -0.2510  0.0784  0.3294  1036.2259  0.183557 -387.063373 -387.055462 -387.054518 -387.094950  32.917 -2021.421097 -2035.121501 -2046.976401 -1878.610089
73290    gdb_73291              CC12CCC3(O)C1OC23       2.81707    1.845450    1.297830   1.6137   74.28 -0.2393  0.0711  0.3104   998.7199  0.159525 -422.979425 -422.971871 -422.970927 -423.010753  31.290 -1832.409739 -1844.556430 -1855.225338 -1702.557419
73291    gdb_73292              CC12COC3(C)C1CC23       2.86551    1.802410    1.304870   1.3675   82.25 -0.2318  0.0911  0.3229  1039.0183  0.182836 -387.061353 -387.053348 -387.052404 -387.093105  32.748 -2020.153529 -2033.794947 -2045.649847 -1877.452335
73292    gdb_73293              CC12COC3(C)C1NC23       2.88856    1.818620    1.307640   0.1903   78.74 -0.2338  0.0824  0.3162  1019.5866  0.171500 -403.095416 -403.087552 -403.086607 -403.127046  31.981 -1892.924197 -1905.764913 -1917.026190 -1756.523820
73293    gdb_73294              CC12COC3(C)C1OC23       2.90039    1.834090    1.310370   1.2341   74.91 -0.2363  0.0756  0.3119  1003.6727  0.158496 -422.973034 -422.965237 -422.964293 -423.004606  31.509 -1828.399329 -1840.393536 -1851.062444 -1698.700121
73294    gdb_73295              CC12OCC3(O)C1CC23       2.89161    1.844610    1.326970   1.2649   74.73 -0.2366  0.0653  0.3019   985.3131  0.159420 -422.986092 -422.978412 -422.977468 -423.017521  31.483 -1836.593341 -1848.660967 -1859.329875 -1706.804400
73295    gdb_73296              CC12OCC3(O)C1NC23       2.91252    1.862410    1.329510   2.1003   71.23 -0.2305  0.0548  0.2853   966.2808  0.148112 -439.018711 -439.011170 -439.010225 -439.050032  30.702 -1708.457886 -1719.723555 -1729.798840 -1584.978547
73296    gdb_73297              CC12OCC3(O)C1OC23       2.93002    1.875670    1.329510   0.1807   67.32 -0.2448  0.0580  0.3028   950.9102  0.135202 -458.897903 -458.890532 -458.889588 -458.929114  29.997 -1644.920717 -1655.404510 -1664.887426 -1528.109917
73297    gdb_73298              OC12CCC3(O)C1CC23       2.81524    1.843990    1.311650   1.6987   74.56 -0.2520  0.0760  0.3281   982.7812  0.160051 -422.989820 -422.982217 -422.981273 -423.021098  31.698 -1838.932695 -1851.048639 -1861.717547 -1709.048999
73298    gdb_73299              OC12CCC3(O)C1NC23       2.83782    1.869810    1.316180   2.4271   70.62 -0.2350  0.0656  0.3006   961.5872  0.149158 -439.027559 -439.020278 -439.019334 -439.058615  30.460 -1714.010086 -1725.438907 -1735.514819 -1590.364457
73299    gdb_73300              OC12CCC3(O)C1OC23       2.85399    1.881700    1.315490   0.2751   66.65 -0.2452  0.0612  0.3064   946.5782  0.136160 -458.905525 -458.898377 -458.897433 -458.936506  29.846 -1649.703591 -1660.327318 -1669.810234 -1532.748463
73300    gdb_73301              CC12CC3C1C3(O)CC2       3.03917    1.498520    1.310850   1.1634   81.30 -0.2428  0.0779  0.3206  1068.4299  0.183308 -387.075829 -387.067759 -387.066815 -387.107557  33.398 -2029.237349 -2042.837979 -2054.692879 -1886.521095
73301    gdb_73302              CC12CC3C1C3(O)CO2       3.17087    1.545370    1.349110   1.7805   74.32 -0.2358  0.0644  0.3002  1015.3348  0.159018 -422.997423 -422.989548 -422.988604 -423.029054  32.019 -1843.703646 -1855.648907 -1866.317815 -1714.041461
73302    gdb_73303              CC12CCC3(C)CC1C23       3.00648    1.479860    1.297990   0.1854   88.91 -0.2446  0.0913  0.3358  1121.1628  0.206962 -351.154090 -351.145740 -351.144796 -351.186067  34.508 -2214.680064 -2229.882724 -2242.923616 -2059.005121
73303    gdb_73304              CC12CCC3(C)CN1C23       3.10303    1.500170    1.308030   1.6895   85.22 -0.2183  0.0838  0.3022  1096.0218  0.195255 -367.193714 -367.185489 -367.184544 -367.225604  33.713 -2090.940309 -2105.332228 -2117.779497 -1941.588147
73304    gdb_73305              CC12CCC3(C)OC1C23       3.19271    1.516000    1.316580   1.6163   81.53 -0.2173  0.0909  0.3083  1073.3422  0.182571 -387.075676 -387.067472 -387.066528 -387.107625  33.270 -2029.141340 -2042.657884 -2054.512784 -1886.563765
73305    gdb_73306            CC12CCC3(O)C(O1)C23       3.22380    1.535050    1.330530   0.5389   73.86 -0.2153  0.0702  0.2855  1020.5964  0.158963 -422.996367 -422.988478 -422.987534 -423.028015  32.117 -1843.040996 -1854.977472 -1865.646380 -1713.389479
73306    gdb_73307              CC12CCC3(O)CC1C23       3.04152    1.500850    1.313330   1.1583   81.45 -0.2400  0.0754  0.3155  1068.8416  0.183230 -387.079208 -387.071077 -387.070133 -387.111021  33.453 -2031.357702 -2044.920054 -2056.774954 -1888.694786
73307    gdb_73308              CC12CCC3(O)CN1C23       3.13779    1.521180    1.323810   2.3523   77.84 -0.2172  0.0674  0.2846  1043.7212  0.171459 -403.117966 -403.109929 -403.108985 -403.149736  32.689 -1907.074525 -1919.806682 -1931.068586 -1770.762000
73308    gdb_73309              CC12COC3(C)CC1C23       3.13535    1.524950    1.336380   1.5073   81.83 -0.2327  0.0948  0.3275  1067.6054  0.182754 -387.077560 -387.069399 -387.068455 -387.109465  33.103 -2030.323567 -2043.867094 -2055.721994 -1887.718382
73309    gdb_73310              CC12COC3(C)CN1C23       3.23812    1.543670    1.346220   0.6671   78.10 -0.2278  0.0847  0.3125  1043.2310  0.171019 -403.115302 -403.107264 -403.106320 -403.147119  32.324 -1905.402841 -1918.134371 -1929.396275 -1769.119808
73310    gdb_73311              CC12OCC3(C)CC1C23       3.15744    1.523250    1.341290   1.5172   81.77 -0.2210  0.0901  0.3111  1065.4500  0.182797 -387.074914 -387.066790 -387.065846 -387.106766  33.034 -2028.663178 -2042.229923 -2054.084823 -1886.024735
73311    gdb_73312              CC12OCC3(C)OC1C23       3.36211    1.553970    1.356950   2.1560   74.58 -0.2112  0.0812  0.2924  1020.5699  0.158286 -422.991779 -422.983816 -422.982872 -423.023578  31.784 -1840.161985 -1852.052025 -1862.720933 -1710.605222
73312    gdb_73313              CC12OCC3(O)CC1C23       3.21700    1.543910    1.347680   2.2176   74.46 -0.2260  0.0678  0.2938  1015.1166  0.159146 -422.999171 -422.991345 -422.990401 -423.030753  31.889 -1844.800531 -1856.776541 -1867.445449 -1715.107599
73313    gdb_73314              OC12CCC3(O)CC1C23       3.07595    1.520030    1.326340   2.3853   73.97 -0.2427  0.0735  0.3162  1016.5301  0.159505 -423.000757 -422.992888 -422.991944 -423.032346  32.368 -1845.795761 -1857.744787 -1868.413695 -1716.107221
73314    gdb_73315            CC12CCC34CC(C13)C24       2.85648    1.958610    1.392470   0.2024   86.56 -0.2618  0.0882  0.3500   994.6002  0.184387 -349.884869 -349.877722 -349.876778 -349.915777  30.458 -2046.084083 -2060.264532 -2072.119432 -1903.109295
73315    gdb_73316            CC12CCC34CC(C13)N24       2.88712    2.046520    1.441500   1.5474   82.83 -0.2242  0.0832  0.3074   958.2527  0.172574 -365.927049 -365.919972 -365.919028 -365.957919  29.840 -1923.948242 -1937.283435 -1948.545339 -1787.326982
73316    gdb_73317            CC12CCC34CN(C13)C24       2.83954    2.016950    1.406210   1.9119   82.63 -0.2202  0.0846  0.3047   971.1756  0.172584 -365.912136 -365.905049 -365.904105 -365.943041  29.811 -1914.590200 -1927.919119 -1939.181023 -1777.990903
73317    gdb_73318            CC12CCC34OC(C13)C24       2.95486    1.953920    1.407740   2.2327   78.13 -0.2261  0.0695  0.2955   952.6800  0.159861 -385.789267 -385.782286 -385.781342 -385.820069  29.465 -1849.759735 -1862.266617 -1872.935525 -1719.833369
73318    gdb_73319            CC12COC34CC(C13)C24       3.00502    1.973220    1.426130   1.5450   78.80 -0.2286  0.0768  0.3055   947.5941  0.160086 -385.796175 -385.789263 -385.788318 -385.826913  29.171 -1854.094567 -1866.644747 -1877.313028 -1724.128041
73319    gdb_73320            CC12COC34CN(C13)C24       2.98832    2.023460    1.437070   1.1170   75.06 -0.2384  0.0710  0.3094   925.7745  0.148207 -401.823769 -401.816910 -401.815966 -401.854516  28.516 -1722.805879 -1734.500137 -1744.576049 -1599.222374
73320    gdb_73321            CC12OCC34CC(C13)C24       3.09408    1.950050    1.433870   1.4126   79.28 -0.2357  0.0831  0.3188   944.2697  0.160431 -385.803782 -385.796916 -385.795972 -385.834474  28.981 -1858.868028 -1871.447074 -1882.115982 -1728.872636
73321    gdb_73322            CC12OCC34CN(C13)C24       3.08499    2.000360    1.447440   1.2596   75.53 -0.2303  0.0785  0.3089   921.4450  0.148442 -401.828127 -401.821317 -401.820373 -401.858808  28.388 -1725.540563 -1737.265569 -1747.341481 -1601.915643
73322    gdb_73323            CC12OCC34OC(C13)C24       3.19507    1.952050    1.450350   1.3324   71.08 -0.2335  0.0580  0.2915   902.5095  0.135657 -421.704675 -421.697938 -421.696994 -421.735296  28.097 -1660.344261 -1671.226522 -1680.709438 -1543.419254
73323    gdb_73324            OC12CCC34CC(C13)C24       2.91761    1.982060    1.412620   1.4777   78.97 -0.2446  0.0748  0.3194   944.1154  0.160960 -385.810518 -385.803664 -385.802720 -385.841171  29.230 -1863.094929 -1875.681504 -1886.350412 -1733.075064
73324    gdb_73325            OC12CCC34CN(C13)C24       2.92745    2.027040    1.423830   1.4630   74.78 -0.2279  0.0647  0.2926   921.1175  0.149336 -401.838520 -401.831850 -401.830906 -401.869026  28.413 -1732.062264 -1743.875121 -1753.951033 -1608.327530
73325    gdb_73326            OC12CCC34OC(C13)C24       3.01149    1.982380    1.428910   2.5079   70.65 -0.2266  0.0641  0.2907   901.6812  0.136301 -421.713992 -421.707298 -421.706354 -421.744543  28.265 -1666.190762 -1677.100006 -1686.582922 -1549.221830
73326    gdb_73327            OC12COC34CC(C13)C24       3.09220    1.988700    1.444990   2.1844   71.08 -0.2307  0.0598  0.2905   896.8464  0.136752 -421.722040 -421.715478 -421.714534 -421.752448  27.884 -1671.240955 -1682.233030 -1691.715946 -1554.182288
73327    gdb_73328            OC12COC34CN(C13)C24       3.08170    2.037510    1.456630   0.5661   67.35 -0.2445  0.0516  0.2961   875.2155  0.124899 -437.749444 -437.742981 -437.742037 -437.779805  27.153 -1539.833040 -1549.998058 -1558.887978 -1429.122255
73328    gdb_73329               CC12CCC3=CCC1C23       2.59159    1.951080    1.374160   0.6343   88.09 -0.2181  0.0004  0.2184  1013.9190  0.184947 -349.925609 -349.918229 -349.917285 -349.956750  31.083 -2071.648800 -2085.683039 -2097.537939 -1928.820221
73329    gdb_73330               CC12COC3=NCC1C23       2.76573    2.007810    1.404980   3.4573   75.49 -0.2449 -0.0238  0.2211   945.0491  0.149138 -401.891996 -401.884952 -401.884008 -401.922996  28.739 -1765.618936 -1777.197104 -1787.273016 -1642.194191
73330    gdb_73331               CC12COC3=NCC1N23       2.89268    2.048900    1.426750   3.6581   71.66 -0.2490 -0.0234  0.2256   917.6079  0.137756 -417.945615 -417.938727 -417.937783 -417.976560  27.639 -1650.661169 -1661.448049 -1670.930965 -1533.579285
73331    gdb_73332               CC12OCC3=CCC1C23       2.76114    1.985730    1.419860   0.8797   81.03 -0.2169 -0.0181  0.1988   961.0854  0.160574 -385.839717 -385.832499 -385.831554 -385.870799  29.770 -1881.417564 -1893.775726 -1904.444007 -1751.666901
73332    gdb_73333               OC12CCC3=CCC1C23       2.61169    1.989290    1.386350   1.5771   80.60 -0.2220 -0.0022  0.2198   965.2648  0.161187 -385.849846 -385.842726 -385.841782 -385.880750  30.030 -1887.773603 -1900.193261 -1910.862169 -1757.911243
73333    gdb_73334               OC12COC3=NCC1C23       2.77955    2.062430    1.428620   2.7477   68.16 -0.2472 -0.0297  0.2175   892.6065  0.125382 -437.813789 -437.807089 -437.806145 -437.844440  27.558 -1580.210107 -1590.226405 -1599.116325 -1469.681299
73334    gdb_73335             CC12CCC3C(C13)C2=O       2.38092    1.876960    1.516790   3.3897   78.50 -0.2288  0.0051  0.2339   974.0873  0.160441 -385.904563 -385.896888 -385.895944 -385.936391  30.536 -1922.109013 -1934.180403 -1944.849311 -1792.826471
73335    gdb_73336             CC12CCC3C(N13)C2=O       2.40992    1.907080    1.554220   2.7540   75.15 -0.2382 -0.0141  0.2241   947.5832  0.148796 -401.948840 -401.941299 -401.940355 -401.980566  29.642 -1801.289057 -1812.555354 -1822.631266 -1678.319884
73336    gdb_73337               CC12CCC3C1N3C2=O       2.34830    1.956770    1.580770   4.2700   74.34 -0.2342  0.0010  0.2352   941.5575  0.148729 -401.950182 -401.942624 -401.941679 -401.981917  29.718 -1802.131174 -1813.386803 -1823.462088 -1679.167648
73337    gdb_73338             CC12CCN3C(C13)C2=O       2.41896    1.921420    1.537910   2.5511   74.93 -0.2272 -0.0087  0.2185   946.4062  0.148594 -401.938426 -401.930889 -401.929945 -401.970160  29.631 -1794.754179 -1806.022985 -1816.098897 -1671.790025
73338    gdb_73339             CC12COC3C(C13)C2=O       2.45626    1.927000    1.532590   3.2500   71.38 -0.2391 -0.0019  0.2372   928.2236  0.136224 -421.820280 -421.812863 -421.811919 -421.851931  29.040 -1732.887439 -1743.342994 -1752.825910 -1616.608766
73339    gdb_73340             CC12OCC3C(C13)C2=O       2.40007    1.992450    1.551360   3.7210   71.77 -0.2249 -0.0052  0.2198   924.7971  0.136187 -421.823243 -421.815805 -421.814861 -421.854907  29.091 -1734.746748 -1745.189125 -1754.672041 -1618.476233
73340    gdb_73341               CC12OCC3C1N3C2=N       2.35226    2.079340    1.611900   2.7242   72.78 -0.2453  0.0084  0.2537   910.4410  0.136728 -417.968799 -417.961423 -417.960479 -418.000306  29.068 -1665.209338 -1675.689993 -1685.172909 -1548.480114
73341    gdb_73342               CC12OCC3C1N3C2=O       2.35581    2.086310    1.611160   3.7633   67.69 -0.2384 -0.0116  0.2268   894.3000  0.124351 -437.866124 -437.858794 -437.857850 -437.897715  28.304 -1613.050790 -1622.671758 -1631.561678 -1503.111841
73342    gdb_73343             OC12CCC3C(C13)C2=O       2.54599    1.898720    1.491220   3.0335   71.22 -0.2413 -0.0013  0.2400   929.2565  0.137054 -421.829794 -421.822539 -421.821595 -421.861169  29.153 -1738.857559 -1749.414771 -1758.897687 -1622.405694
73343    gdb_73344               OC12CCC3C1N3C2=N       2.45170    1.972190    1.558610   2.1186   72.38 -0.2479  0.0101  0.2580   915.6681  0.137453 -417.976785 -417.969433 -417.968489 -418.008251  29.326 -1670.220625 -1680.716341 -1690.199257 -1553.465673
73344    gdb_73345               OC12CCC3C1N3C2=O       2.45723    1.982010    1.552200   3.2120   67.23 -0.2432 -0.0083  0.2350   899.9911  0.124996 -437.873498 -437.866160 -437.865215 -437.905131  28.586 -1617.678041 -1627.293989 -1636.183282 -1507.765448
73345    gdb_73346             OC12CCN3C(C13)C2=O       2.56889    1.945300    1.521000   1.5860   67.75 -0.2362 -0.0155  0.2208   900.8502  0.125124 -437.862589 -437.855445 -437.854501 -437.893903  28.290 -1610.832546 -1620.570230 -1629.460150 -1500.719776
73346    gdb_73347             OC12COC3C(C13)C2=O       2.62874    1.943260    1.511510   2.3877   64.26 -0.2517 -0.0094  0.2424   883.2489  0.112761 -457.743970 -457.736981 -457.736037 -457.775156  27.651 -1548.668994 -1557.615390 -1565.912314 -1445.213468
73347    gdb_73348             CC12CCC3C(C=C1)C23       2.46016    1.964480    1.600740   0.2755   85.35 -0.2198  0.0205  0.2404   968.1415  0.185287 -349.967285 -349.960035 -349.959091 -349.998236  31.023 -2097.800865 -2111.916680 -2123.771580 -1954.853060
73348    gdb_73349             CC12CCN3C(C=C1)C23       2.54971    1.980960    1.631670   1.5535   81.63 -0.2161  0.0041  0.2202   939.5664  0.173522 -366.003619 -365.996497 -365.995553 -366.034490  30.140 -1971.996606 -1985.303562 -1996.565466 -1835.375974
73349    gdb_73350             CC12COC3C(C=C1)C23       2.55142    2.017320    1.638290   1.4294   78.24 -0.2140  0.0159  0.2299   920.4476  0.161196 -385.883626 -385.876611 -385.875667 -385.914453  29.450 -1908.970857 -1921.456403 -1932.125311 -1779.060179
73350    gdb_73351             CC12OCC3C(C=C1)C23       2.57346    2.024200    1.662760   1.4146   78.10 -0.2267  0.0090  0.2357   915.0884  0.161298 -385.889960 -385.882958 -385.882014 -385.920756  29.497 -1912.945499 -1925.439203 -1936.108111 -1783.015368
73351    gdb_73352             OC12CCC3C(C=C1)C23       2.47974    2.004430    1.626440   1.2877   77.94 -0.2282  0.0134  0.2416   920.1119  0.161436 -385.891883 -385.884762 -385.883817 -385.922836  30.014 -1914.152199 -1926.571229 -1937.239510 -1784.320586
73352    gdb_73353             OC12CCN3C(C=C1)C23       2.56911    2.021610    1.658730   2.3876   74.24 -0.2207 -0.0031  0.2177   891.7027  0.149695 -401.927046 -401.920084 -401.919139 -401.957860  29.110 -1787.613126 -1799.242751 -1809.318035 -1664.071664
73353    gdb_73354             OC12COC3C(C=C1)C23       2.58462    2.063000    1.654680   1.9457   71.15 -0.2229  0.0020  0.2249   872.7463  0.137700 -421.809238 -421.802568 -421.801624 -421.839745  28.195 -1725.958484 -1736.882789 -1746.365705 -1608.961941
73354    gdb_73355              CC12CCC3C(CC1)C23       2.32656    1.877230    1.521840   0.1111   87.00 -0.2581  0.0820  0.3401  1029.0547  0.209442 -351.176936 -351.169302 -351.168358 -351.208501  32.299 -2229.016134 -2244.668091 -2257.708984 -2073.082658
73355    gdb_73356              CC12CCC3C(CO1)C23       2.41551    1.955860    1.579500   1.5006   80.31 -0.2365  0.0812  0.3176   973.9879  0.185022 -387.103647 -387.096135 -387.095191 -387.135233  30.981 -2046.693395 -2060.644175 -2072.499075 -1903.888034
73356    gdb_73357              CC12CCC3C(OC1)C23       2.43584    1.922710    1.567270   1.5396   79.96 -0.2295  0.0851  0.3145   976.0651  0.185325 -387.096605 -387.089212 -387.088268 -387.127914  30.796 -2042.274476 -2056.299930 -2068.154830 -1899.295295
73357    gdb_73358                CC12CCC3C1N3CC2       2.40951    1.895040    1.546690   1.5850   83.49 -0.2193  0.0800  0.2993  1000.2956  0.197586 -367.215016 -367.207487 -367.206543 -367.246562  31.452 -2104.307506 -2119.136171 -2131.584067 -1954.739481
73358    gdb_73359              CC12CCN3C(CO1)C23       2.50231    1.977440    1.610860   0.4301   76.89 -0.2301  0.0872  0.3173   944.3864  0.173088 -403.140095 -403.132705 -403.131761 -403.171557  30.165 -1920.960671 -1934.098827 -1945.360731 -1784.454873
73359    gdb_73360              CC12COC3C(CO1)C23       2.52924    1.997490    1.623870   1.7620   73.17 -0.2351  0.0843  0.3194   923.0488  0.160990 -423.021252 -423.014021 -423.013077 -423.052521  29.418 -1858.656558 -1871.005935 -1881.674843 -1728.767215
73360    gdb_73361              CC12COC3C(OC1)C23       2.49430    1.990260    1.592760   2.6178   72.94 -0.2220  0.0818  0.3038   930.2617  0.161042 -423.010282 -423.003058 -423.002114 -423.041600  29.288 -1851.772784 -1864.126554 -1874.795462 -1721.914189
73361    gdb_73362              CC12OCC3C(CO1)C23       2.51254    2.042060    1.623860   2.5210   73.11 -0.2450  0.0788  0.3238   922.2146  0.161101 -423.034231 -423.026970 -423.026026 -423.065719  29.337 -1866.800997 -1879.131549 -1889.800457 -1737.049078
73362    gdb_73363              OC12CCC3C(CC1)C23       2.34711    1.915230    1.543360   1.2083   79.61 -0.2538  0.0752  0.3291   980.2930  0.185742 -387.102920 -387.095510 -387.094566 -387.134285  31.238 -2046.237196 -2060.251982 -2072.106882 -1903.293155
73363    gdb_73364              OC12CCC3C(OC1)C23       2.45581    1.961990    1.589260   1.3119   72.66 -0.2341  0.0636  0.2977   927.8977  0.161424 -423.020642 -423.013415 -423.012471 -423.051866  29.821 -1858.273777 -1870.625664 -1881.294572 -1728.356196
73364    gdb_73365                OC12CCC3C1N3CC2       2.43097    1.933880    1.569760   2.4380   76.17 -0.2232  0.0700  0.2932   951.4857  0.173855 -403.140228 -403.132921 -403.131977 -403.171575  30.397 -1921.044130 -1934.234369 -1945.496273 -1784.466169
73365    gdb_73366              OC12COC3C(OC1)C23       2.51359    2.032140    1.615770   1.7343   65.78 -0.2284  0.0479  0.2763   882.6154  0.137243 -458.932148 -458.925154 -458.924210 -458.963265  28.234 -1666.409763 -1677.130127 -1686.613043 -1549.539977
73366    gdb_73367                CC12CC3CC1C3CO2       2.46927    2.090550    1.579000   1.4558   80.71 -0.2335  0.0914  0.3249   951.4309  0.185561 -387.092834 -387.085792 -387.084848 -387.123667  30.134 -2039.908140 -2054.153849 -2066.008749 -1896.630265
73367    gdb_73368                CC12CC3OC1C3CO2       2.50315    2.140880    1.593120   1.0549   73.12 -0.2302  0.0871  0.3173   911.8184  0.161402 -423.010753 -423.003906 -423.002962 -423.041492  28.805 -1852.068341 -1864.658681 -1875.327589 -1721.846418
73368    gdb_73369              CC12CCC3C(C1)OC23       2.35407    2.138890    1.543150   1.7740   79.93 -0.2341  0.0834  0.3176   961.2422  0.185584 -387.088617 -387.081531 -387.080587 -387.119509  30.250 -2037.261934 -2051.480033 -2063.334933 -1894.021082
73369    gdb_73370              CC12CCC3C(CC13)C2       2.32387    2.085250    1.528430   0.1233   87.67 -0.2729  0.0853  0.3583  1001.4449  0.209829 -351.168619 -351.161375 -351.160431 -351.199550  31.517 -2223.797142 -2239.693828 -2252.734720 -2067.465825
73370    gdb_73371              CC12CCC3C(CC13)O2       2.37975    2.211730    1.575850   1.4392   80.73 -0.2303  0.0888  0.3192   950.4845  0.185285 -387.094237 -387.087101 -387.086157 -387.125163  30.420 -2040.788535 -2054.975258 -2066.830158 -1897.569018
73371    gdb_73372              CC12COC3C(C1)OC23       2.44097    2.161560    1.580970   1.2685   72.82 -0.2434  0.0770  0.3203   914.9932  0.161525 -423.009272 -423.002402 -423.001458 -423.040062  28.740 -1851.139000 -1863.714908 -1874.383816 -1720.949080
73372    gdb_73373              CC12COC3C(CC13)C2       2.40914    2.112310    1.567810   1.4992   80.34 -0.2329  0.0831  0.3161   953.9379  0.185778 -387.090930 -387.083896 -387.082951 -387.121769  30.032 -2038.713363 -2052.964092 -2064.818364 -1895.439253
73373    gdb_73374              CC12COC3C(CC13)O2       2.45828    2.241690    1.612910   1.8963   73.54 -0.2252  0.0848  0.3100   904.8974  0.161284 -423.013397 -423.006530 -423.005586 -423.044150  28.844 -1853.727474 -1866.305265 -1876.974173 -1723.514337
73374    gdb_73375              CC12OCC3C(CC13)O2       2.53865    2.219190    1.628180   2.2476   73.53 -0.2390  0.0946  0.3336   900.5293  0.161365 -423.023035 -423.016196 -423.015252 -423.053766  28.780 -1859.775406 -1872.370767 -1883.039675 -1729.548463
73375    gdb_73376              OC12CCC3C(C1)OC23       2.39437    2.168600    1.566170   2.9244   72.62 -0.2354  0.0713  0.3068   914.1716  0.161830 -423.012148 -423.005270 -423.004325 -423.042886  29.198 -1852.943716 -1865.514604 -1876.182884 -1722.721165
73376    gdb_73377              OC12CCC3C(CC13)C2       2.35331    2.126590    1.554800   1.3438   80.35 -0.2514  0.0767  0.3282   952.6337  0.186161 -387.094166 -387.087139 -387.086195 -387.124937  30.444 -2040.743982 -2054.999104 -2066.854004 -1897.427201
73377    gdb_73378              OC12COC3C(C1)OC23       2.49329    2.187750    1.601600   0.7108   65.51 -0.2387  0.0616  0.3003   867.6761  0.137874 -458.932831 -458.926265 -458.925320 -458.963342  27.586 -1666.838352 -1677.827289 -1687.309578 -1549.588295
73378    gdb_73379              OC12COC3C(CC13)C2       2.43727    2.155260    1.594230   1.2153   73.12 -0.2371  0.0669  0.3040   905.7057  0.162224 -423.014427 -423.007658 -423.006714 -423.045040  28.871 -1854.373809 -1867.013095 -1877.682003 -1724.072820
73379    gdb_73380               CC12CCC3C1C2C3=O       2.85210    1.622550    1.307910   3.6452   79.17 -0.2303  0.0041  0.2344  1031.5892  0.160503 -385.903700 -385.896118 -385.895174 -385.935436  30.422 -1921.567472 -1933.697221 -1944.366129 -1792.227200
73380    gdb_73381               CC12CCC3C1N2C3=O       2.82359    1.709850    1.390360   4.3565   75.07 -0.2356  0.0008  0.2365   985.2407  0.148800 -401.952192 -401.944733 -401.943789 -401.983795  29.628 -1803.392468 -1814.710220 -1824.786132 -1680.346110
73381    gdb_73382               CC12CCC3N1C2C3=O       2.93427    1.650450    1.326210   3.1030   75.77 -0.2398 -0.0152  0.2246  1004.9526  0.148764 -401.948005 -401.940545 -401.939600 -401.979653  29.570 -1800.765087 -1812.082212 -1822.157497 -1677.746968
73382    gdb_73383               CC12CCN3C1C2C3=O       3.02571    1.659020    1.384700   4.2608   75.35 -0.2392  0.0036  0.2428   982.9289  0.149198 -401.948911 -401.941561 -401.940616 -401.980403  29.291 -1801.333610 -1812.719761 -1822.795046 -1678.217600
73383    gdb_73384               CC12COC3C1C2C3=O       2.96140    1.653280    1.325840   4.1816   72.05 -0.2262 -0.0071  0.2191   987.3028  0.136370 -421.817947 -421.810568 -421.809624 -421.849577  28.936 -1731.423460 -1741.902861 -1751.385777 -1615.131610
73384    gdb_73385               CC12COC3C1N2C3=N       2.88792    1.748470    1.413850   3.0395   73.23 -0.2371  0.0049  0.2420   959.1407  0.136935 -417.963510 -417.956177 -417.955233 -417.995011  28.920 -1661.890443 -1672.398081 -1681.880997 -1545.157454
73385    gdb_73386               CC12COC3C1N2C3=O       2.91021    1.746470    1.404220   4.0460   68.05 -0.2396 -0.0135  0.2261   943.3357  0.124540 -437.863361 -437.856094 -437.855149 -437.894885  28.189 -1611.316983 -1620.977484 -1629.866776 -1501.335990
73386    gdb_73387               CC12OCC3C1C2C3=O       3.05218    1.645960    1.347030   3.5053   72.38 -0.2397 -0.0024  0.2373   979.5135  0.136098 -421.822974 -421.815628 -421.814684 -421.854532  29.029 -1734.577948 -1745.078056 -1754.560972 -1618.240917
73387    gdb_73388               OC12CCC3C1C2C3=O       2.90416    1.635550    1.321940   2.7894   71.92 -0.2341 -0.0002  0.2340   980.6380  0.136783 -421.825734 -421.818450 -421.817506 -421.857194  29.305 -1736.309873 -1746.848887 -1756.331803 -1619.911346
73388    gdb_73389               OC12CCN3C1C2C3=O       3.07366    1.680520    1.403340   3.6732   68.20 -0.2422  0.0015  0.2436   930.6574  0.125577 -437.870675 -437.863657 -437.862713 -437.901841  28.117 -1615.906584 -1625.723334 -1634.613254 -1505.700943
73389    gdb_73390               OC12COC3C1C2C3=O       3.01294    1.668770    1.338720   3.2135   64.90 -0.2308 -0.0132  0.2176   937.2212  0.112593 -457.737413 -457.730346 -457.729402 -457.768733  27.817 -1544.554418 -1553.451868 -1561.748792 -1441.182978
73390    gdb_73391               CC12CCC3C1C=CC23       2.62274    2.019560    1.499540   0.2711   85.90 -0.2151  0.0160  0.2311   969.3904  0.185112 -349.945143 -349.937991 -349.937047 -349.975971  30.776 -2083.906561 -2098.083872 -2109.938772 -1940.881572
73391    gdb_73392               CC12CCN3C1C=CC23       2.63142    2.098250    1.528870   1.5177   82.00 -0.2168  0.0063  0.2231   941.2844  0.173376 -365.974475 -365.967457 -365.966512 -366.005200  30.019 -1953.708483 -1967.080700 -1978.341977 -1816.996235
73392    gdb_73393               CC12COC3C1C=CC23       2.66448    2.063480    1.528380   1.3410   78.93 -0.2226  0.0100  0.2327   924.2002  0.161096 -385.866143 -385.859236 -385.858292 -385.896820  29.299 -1898.000117 -1910.553434 -1921.222342 -1767.995312
73393    gdb_73394               CC12OCC3C1C=CC23       2.72222    2.062890    1.546710   1.0130   79.25 -0.2207  0.0111  0.2318   919.2844  0.160955 -385.868817 -385.861905 -385.860961 -385.899485  29.379 -1899.678076 -1912.228256 -1922.897164 -1769.667624
73394    gdb_73395               OC12CCC3C1C=CC23       2.70800    2.036800    1.527700   1.5778   78.52 -0.2122  0.0194  0.2317   922.5219  0.161495 -385.870836 -385.863869 -385.862925 -385.901556  29.661 -1900.945017 -1913.460684 -1924.129592 -1770.967195
73395    gdb_73396               OC12CCN3C1C=CC23       2.72048    2.113490    1.557190   2.1524   74.78 -0.2166  0.0095  0.2260   894.6658  0.149679 -401.900231 -401.893368 -401.892424 -401.930898  28.929 -1770.786472 -1782.478220 -1792.554132 -1647.152767
73396    gdb_73397               OC12COC3C1C=CC23       2.77022    2.077270    1.560050   1.7245   71.80 -0.2306  0.0013  0.2318   875.3956  0.137891 -421.794468 -421.787992 -421.787047 -421.824787  27.740 -1716.690176 -1727.736217 -1737.218506 -1599.575662
73397    gdb_73398                CC12CCC3C1CCC23       2.50631    1.919300    1.456980   0.0598   88.18 -0.2673  0.0853  0.3525  1024.7464  0.209587 -351.172018 -351.164546 -351.163602 -351.203222  31.829 -2225.930045 -2241.683659 -2254.724551 -2069.770038
73398    gdb_73399                CC12CCC3C1COC23       2.58827    1.970070    1.474890   1.5898   80.87 -0.2275  0.0898  0.3173   978.4917  0.185511 -387.089532 -387.082277 -387.081332 -387.120632  30.382 -2037.836105 -2051.948155 -2063.802427 -1894.725775
73399    gdb_73400                CC12COC3C1CCC23       2.55576    1.947750    1.480760   1.7336   80.70 -0.2273  0.0738  0.3011   980.3020  0.185473 -387.089010 -387.081732 -387.080788 -387.120132  30.436 -2037.508545 -2051.606163 -2063.461063 -1894.412020
73400    gdb_73401                CC12COC3C1COC23       2.63349    2.001300    1.498220   1.5955   73.54 -0.2196  0.0749  0.2945   934.8124  0.161238 -423.004544 -422.997470 -422.996526 -423.035567  29.036 -1848.172137 -1860.620033 -1871.288941 -1718.128427
73401    gdb_73402                CC12OCC3C1CCC23       2.59993    1.947930    1.495360   1.4651   81.02 -0.2256  0.0856  0.3112   976.8444  0.185309 -387.092572 -387.085285 -387.084341 -387.123703  30.500 -2039.743732 -2053.835702 -2065.690602 -1896.652855
73402    gdb_73403                CC12OCC3C1COC23       2.67533    2.003680    1.512810   1.2947   73.88 -0.2175  0.0931  0.3106   931.3176  0.161079 -423.008140 -423.001066 -423.000122 -423.039155  29.097 -1850.428660 -1862.876556 -1873.545464 -1720.379929
73403    gdb_73404                OC12CCC3C1CCC23       2.60699    1.932560    1.490450   1.2968   80.87 -0.2477  0.0746  0.3223   974.6831  0.186097 -387.100264 -387.093014 -387.092070 -387.131296  30.677 -2044.570532 -2058.685719 -2070.540619 -1901.417531
73404    gdb_73405                OC12CCC3C1COC23       2.70354    1.984800    1.511010   1.3293   73.29 -0.2312  0.0780  0.3092   926.9450  0.162339 -423.018277 -423.011455 -423.010510 -423.048978  28.878 -1856.789718 -1869.395747 -1880.064027 -1726.543950
73405    gdb_73406                OC12CCN3C1CCC23       2.60663    2.007870    1.517630   1.9119   77.34 -0.2227  0.0688  0.2915   946.5917  0.174404 -403.132241 -403.125102 -403.124158 -403.163208  29.937 -1916.032216 -1929.327876 -1940.589780 -1779.215801
73406    gdb_73407                OC12COC3C1CCC23       2.64335    1.960300    1.507210   2.3325   73.27 -0.2315  0.0499  0.2815   932.8588  0.161851 -423.014612 -423.007540 -423.006596 -423.045593  29.326 -1854.489898 -1866.939049 -1877.607957 -1724.419832
73407    gdb_73408                OC12COC3C1COC23       2.74321    2.014220    1.530880   1.1470   66.11 -0.2260  0.0553  0.2812   885.3443  0.137900 -458.930165 -458.923474 -458.922530 -458.960833  27.654 -1665.165413 -1676.075911 -1685.558827 -1548.013875
73408    gdb_73409              CC12CCC3C1C1C2N31       2.58952    2.251470    1.576380   1.7372   80.16 -0.2273  0.0783  0.3057   918.8471  0.173513 -365.966807 -365.959885 -365.958941 -365.997587  29.247 -1948.896744 -1962.329202 -1973.591106 -1812.219009
73409    gdb_73410            CC12CCC3C4C(C13)N24       2.58625    2.281910    1.595120   1.6170   80.29 -0.2280  0.0852  0.3131   913.5491  0.173500 -365.969016 -365.962123 -365.961179 -365.999740  29.260 -1950.282912 -1963.733567 -1974.995471 -1813.570036
73410    gdb_73411            CC12CCC3C4C(C14)C23       2.51658    2.235270    1.549860   0.0988   83.94 -0.2338  0.0897  0.3235   944.6455  0.185201 -349.925275 -349.918254 -349.917310 -349.956099  30.112 -2071.439212 -2085.698726 -2097.553627 -1928.411713
73411    gdb_73412            CC12CCC3C4C(C14)N23       2.57682    2.304750    1.595140   1.5987   80.29 -0.2192  0.0817  0.3008   913.0986  0.173466 -365.962607 -365.955687 -365.954743 -365.993388  29.335 -1946.261207 -1959.694919 -1970.956823 -1809.584099
73412    gdb_73413              CC12CCC3C4C1N4C23       2.54975    2.264450    1.554470   1.9223   79.78 -0.2376  0.0735  0.3110   925.0009  0.173829 -365.972756 -365.965838 -365.964894 -366.003577  29.099 -1952.629795 -1966.064763 -1977.326667 -1815.977788
73413    gdb_73414            CC12COC3C4C(C13)N24       2.66055    2.342660    1.634420   1.6527   72.99 -0.2342  0.0776  0.3117   865.9248  0.149562 -401.890448 -401.883834 -401.882890 -401.920972  27.650 -1764.647552 -1776.495549 -1786.571461 -1640.924112
73414    gdb_73415            CC12COC3C4C(C14)C23       2.59491    2.290800    1.589540   1.6769   76.60 -0.2342  0.0900  0.3242   896.0739  0.161358 -385.847940 -385.841217 -385.840273 -385.878529  28.480 -1886.577571 -1899.246350 -1909.915258 -1756.517545
73415    gdb_73416              CC12COC3C4C1N4C23       2.62747    2.320550    1.593020   1.3466   72.58 -0.2484  0.0707  0.3191   877.0892  0.149913 -401.893328 -401.886715 -401.885770 -401.923900  27.476 -1766.454778 -1778.303403 -1788.378687 -1642.761459
73416    gdb_73417              CC12OCC3C1C1C2N31       2.71073    2.318370    1.636260   1.6791   73.14 -0.2331  0.0746  0.3077   866.3828  0.149488 -401.891245 -401.884619 -401.883675 -401.921781  27.681 -1765.147676 -1776.988144 -1787.064056 -1641.431767
73417    gdb_73418            CC12OCC3C4C(C14)C23       2.63039    2.307720    1.609000   1.4932   76.88 -0.2325  0.0924  0.3248   891.2591  0.161195 -385.850923 -385.844187 -385.843243 -385.881513  28.571 -1888.449430 -1901.110052 -1911.778960 -1758.390032
73418    gdb_73419              CC12OCC3C4C1N4C23       2.66410    2.338260    1.613280   1.0772   72.88 -0.2466  0.0728  0.3194   871.9762  0.149757 -401.896849 -401.890231 -401.889287 -401.927409  27.554 -1768.664237 -1780.509724 -1790.585636 -1644.963388
73419    gdb_73420              OC12CCC3C1C1C2N31       2.61398    2.303640    1.602060   1.2453   72.78 -0.2297  0.0639  0.2936   871.0666  0.149890 -401.889555 -401.882879 -401.881934 -401.920133  28.125 -1764.087186 -1775.896278 -1785.971563 -1640.397632
73420    gdb_73421            OC12CCC3C4C(C14)C23       2.54317    2.287270    1.570120   1.3062   76.55 -0.2282  0.0764  0.3046   897.3195  0.161629 -385.849415 -385.842682 -385.841737 -385.879998  28.920 -1887.503146 -1900.165650 -1910.833931 -1757.439356
73421    gdb_73422              OC12CCC3C4C1N4C23       2.57602    2.317150    1.573770   2.9604   72.49 -0.2362  0.0655  0.3017   878.2873  0.150130 -401.895341 -401.888699 -401.887754 -401.925928  27.955 -1767.717953 -1779.548381 -1789.623665 -1644.034047
73422    gdb_73423            OC12CCN3C4C(C14)C23       2.65229    2.309270    1.610040   0.9350   72.79 -0.2087  0.0713  0.2799   866.4276  0.149945 -401.882188 -401.875620 -401.874676 -401.912628  28.027 -1759.464327 -1771.341190 -1781.417102 -1635.688177
73423    gdb_73424            OC12COC3C4C(C14)C23       2.61902    2.345400    1.611120   0.9761   69.37 -0.2359  0.0680  0.3038   849.1724  0.137686 -421.770470 -421.764038 -421.763094 -421.800800  27.316 -1701.631216 -1712.704867 -1722.187783 -1584.523603
73424    gdb_73425              OC12COC3C4C1N4C23       2.65202    2.376290    1.613930   1.5608   65.45 -0.2479  0.0589  0.3068   830.6180  0.126109 -437.814442 -437.808113 -437.807169 -437.844755  26.355 -1580.619870 -1590.868974 -1599.758894 -1469.878964
73425    gdb_73426              CC12CCC3C4C1C2N34       2.92571    1.922160    1.419980   1.7412   80.92 -0.2112  0.0686  0.2797   971.1680  0.173411 -365.950980 -365.943804 -365.942860 -365.982100  29.900 -1938.965159 -1952.238230 -1963.500134 -1802.500777
73426    gdb_73427              CC12CCC3C4C3C1C24       2.86181    1.888730    1.393650   0.0584   84.48 -0.2011  0.0831  0.2842  1000.2531  0.184938 -349.909681 -349.902250 -349.901306 -349.941467  30.869 -2061.653837 -2075.656072 -2087.510972 -1919.230001
73427    gdb_73428              CC12CCC3C4C3N1C24       2.92157    1.940950    1.427820   1.5917   81.00 -0.2116  0.0690  0.2806   968.8309  0.173273 -365.953209 -365.946016 -365.945072 -365.984342  30.001 -1940.363877 -1953.626280 -1964.888184 -1803.907652
73428    gdb_73429              CC12CCN3C4C3C1C24       2.98668    1.892080    1.421690   1.2470   81.03 -0.2103  0.0702  0.2805   970.8409  0.172927 -365.945836 -365.938503 -365.937559 -365.977625  30.088 -1935.737253 -1948.911805 -1960.173709 -1799.692674
73429    gdb_73430              CC12COC3C4C3C1C24       2.96208    1.951800    1.443880   1.5639   77.35 -0.2106  0.0760  0.2865   944.4033  0.160677 -385.826691 -385.819543 -385.818599 -385.857972  29.405 -1873.243632 -1885.645720 -1896.314628 -1743.617843
73430    gdb_73431              CC12COC3C4C3N1C24       3.02146    2.004020    1.475890   0.8475   73.83 -0.2142  0.0602  0.2744   915.1214  0.148964 -401.869039 -401.862070 -401.861126 -401.900027  28.523 -1751.213212 -1762.838443 -1772.914355 -1627.780936
73431    gdb_73432              CC12OCC3C4C1C2N34       3.05455    2.005370    1.485500   0.8939   74.01 -0.2133  0.0605  0.2738   912.6306  0.148912 -401.869586 -401.862617 -401.861673 -401.900583  28.506 -1751.556459 -1763.181691 -1773.257603 -1628.129831
73432    gdb_73433              CC12OCC3C4C3C1C24       2.98402    1.974610    1.461000   1.3891   77.59 -0.2103  0.0774  0.2877   939.7904  0.160546 -385.829284 -385.822142 -385.821198 -385.860521  29.471 -1874.870763 -1887.276616 -1897.945524 -1745.217363
73433    gdb_73434              OC12CCC3C4C1C2N34       2.96022    1.957420    1.439180   1.5907   73.45 -0.2151  0.0633  0.2784   920.4022  0.149599 -401.873656 -401.866746 -401.865802 -401.904564  28.812 -1754.110421 -1765.772675 -1775.848587 -1630.627945
73434    gdb_73435              OC12CCC3C4C3C1C24       2.89477    1.923490    1.413980   1.3875   77.06 -0.2026  0.0735  0.2761   948.6166  0.161220 -385.833255 -385.826149 -385.825205 -385.864503  29.769 -1877.362601 -1889.791044 -1900.459952 -1747.716104
73435    gdb_73436              OC12CCN3C4C3C1C24       3.02590    1.925160    1.442510   1.2656   73.66 -0.2117  0.0640  0.2757   919.3125  0.149179 -401.869053 -401.862045 -401.861101 -401.900256  29.011 -1751.221997 -1762.822756 -1772.898668 -1627.924636
73436    gdb_73437              OC12COC3C4C3C1C24       2.99336    1.989640    1.465540   1.4605   69.99 -0.2116  0.0645  0.2761   893.5016  0.136966 -421.748631 -421.741819 -421.740875 -421.779516  28.269 -1687.927046 -1698.762244 -1708.245160 -1571.167702
73437    gdb_73438               CC12CCC3C=CC1C23       2.76636    1.850000    1.446890   0.3397   85.83 -0.2168  0.0197  0.2365   995.3655  0.185445 -349.968251 -349.960960 -349.960016 -349.999322  30.853 -2098.407039 -2112.497126 -2124.352026 -1955.534535
73438    gdb_73439               CC12CCC3C=CC1N23       2.82985    1.908430    1.481250   1.5866   82.15 -0.2081  0.0093  0.2174   964.1006  0.173745 -366.013629 -366.006465 -366.005521 -366.044622  29.998 -1978.277971 -1991.558571 -2002.820475 -1841.733895
73439    gdb_73440               CC12COC3C=CC1C23       2.87397    1.895990    1.477750   1.6211   78.39 -0.2267  0.0064  0.2331   947.5614  0.161601 -385.887076 -385.880021 -385.879077 -385.918027  29.270 -1911.135763 -1923.596209 -1934.265117 -1781.302896
73440    gdb_73441               CC12OCC3C=CC1C23       2.92533    1.908330    1.499020   1.2195   78.97 -0.2108  0.0161  0.2269   941.9885  0.161222 -385.888010 -385.880949 -385.880005 -385.918947  29.366 -1911.721856 -1924.178537 -1934.847445 -1781.880204
73441    gdb_73442               OC12CCC3C=CC1C23       2.79216    1.880330    1.461010   1.1647   78.37 -0.2146  0.0167  0.2314   946.2105  0.161735 -385.891411 -385.884395 -385.883451 -385.922233  29.774 -1913.856014 -1926.340933 -1937.009841 -1783.942199
73442    gdb_73443               OC12COC3C=CC1C23       2.89927    1.930460    1.494000   2.1050   71.00 -0.2275  0.0029  0.2304   898.0747  0.137809 -421.808551 -421.801767 -421.800823 -421.839238  28.216 -1725.527386 -1736.380154 -1745.863070 -1608.643794
73443    gdb_73444                CC12C3CC1CCC23O       2.19871    1.855860    1.527110   1.0180   81.54 -0.2363  0.0777  0.3140  1016.0818  0.183553 -387.077644 -387.069433 -387.068489 -387.109629  33.289 -2030.376278 -2043.888429 -2055.743329 -1887.821293
73444    gdb_73445                CC12C3CC1OCC23O       2.26248    1.884290    1.561620   1.9458   74.45 -0.2336  0.0635  0.2971   969.8692  0.159623 -422.995580 -422.987618 -422.986674 -423.027423  31.711 -1842.547147 -1854.437815 -1865.106723 -1713.017994
73445    gdb_73446                CC12C3OC1CCC23O       2.25700    1.884910    1.539390   0.7923   74.01 -0.2147  0.0689  0.2836   975.8805  0.159363 -422.993979 -422.985963 -422.985019 -423.025907  31.875 -1841.542505 -1853.399287 -1864.068195 -1712.066690
73446    gdb_73447                CC12CCC3CC1C23C       2.14433    1.838380    1.497200   0.3073   88.87 -0.2356  0.0877  0.3234  1066.7287  0.207052 -351.154476 -351.145958 -351.145014 -351.186752  34.482 -2214.922282 -2230.019521 -2243.060413 -2059.434965
73447    gdb_73448                CC12CCC3CC1C23O       2.21660    1.847490    1.528470   1.1868   81.46 -0.2331  0.0769  0.3100  1015.8785  0.183679 -387.076447 -387.068307 -387.067363 -387.108339  33.187 -2029.625150 -2043.181854 -2055.036754 -1887.011807
73448    gdb_73449                CC12CCC3OC1C23C       2.20011    1.868550    1.509310   1.8386   81.37 -0.2162  0.0823  0.2985  1026.3266  0.182953 -387.071996 -387.063681 -387.062737 -387.104206  33.042 -2026.832107 -2040.278998 -2052.133898 -1884.418312
73449    gdb_73450                CC12CCC3OC1C23O       2.27122    1.877100    1.540530   0.9135   74.09 -0.2177  0.0675  0.2852   975.9271  0.159496 -422.992957 -422.985027 -422.984083 -423.024766  31.760 -1840.901190 -1852.811939 -1863.480847 -1711.350702
73450    gdb_73451                CC12COC3CC1C23C       2.20368    1.869840    1.528740   1.7080   81.69 -0.2309  0.0865  0.3175  1020.2939  0.183186 -387.074517 -387.066235 -387.065291 -387.106690  32.887 -2028.414057 -2041.881656 -2053.736556 -1885.977044
73451    gdb_73452                CC12COC3CC1C23O       2.28331    1.877680    1.557940   2.1089   74.30 -0.2281  0.0696  0.2978   970.2253  0.159748 -422.994899 -422.987004 -422.986060 -423.026658  31.607 -1842.119813 -1854.052524 -1864.721432 -1712.537949
73452    gdb_73453                CC12COC3CN1C23C       2.23668    1.941640    1.535610   0.8696   77.99 -0.2261  0.0838  0.3099   993.5356  0.171248 -403.114482 -403.106299 -403.105355 -403.146579  32.247 -1904.888283 -1917.528825 -1928.790729 -1768.780954
73453    gdb_73454                CC12OCC3CC1C23C       2.16748    1.934750    1.547760   1.5854   81.85 -0.2182  0.0887  0.3069  1013.7657  0.182957 -387.075547 -387.067267 -387.066323 -387.107696  32.968 -2029.060392 -2042.529245 -2054.384145 -1886.608319
73454    gdb_73455                CC12OCC3CC1C23O       2.22330    1.955890    1.565820   0.9750   74.35 -0.2172  0.0646  0.2817   965.6660  0.159240 -422.995930 -422.987900 -422.986956 -423.027857  31.884 -1842.766775 -1854.614772 -1865.283680 -1713.290333
73455    gdb_73456                CC12OCC3NC1C23O       2.26211    1.950430    1.589960   3.1671   71.10 -0.2115  0.0668  0.2783   943.7556  0.148127 -439.025957 -439.018224 -439.017279 -439.057576  30.984 -1713.004816 -1724.150003 -1734.225288 -1589.712475
73456    gdb_73457                CC12OCC3OC1C23C       2.21626    1.967070    1.553750   2.3238   74.52 -0.2107  0.0739  0.2847   976.2075  0.158647 -422.988040 -422.979976 -422.979032 -423.020088  31.556 -1837.815729 -1849.642391 -1860.311299 -1708.415215
73457    gdb_73458                CC12OCC3OC1C23O       2.28256    1.977700    1.585500   2.1147   67.42 -0.2141  0.0592  0.2734   926.5654  0.135249 -458.908500 -458.900855 -458.899911 -458.940107  30.218 -1651.570430 -1661.882285 -1671.365201 -1535.008123
73458    gdb_73459                OC12CCC3CC1C23O       2.28064    1.866420    1.569050   1.9758   73.86 -0.2193  0.0627  0.2820   962.7188  0.160110 -422.998507 -422.990680 -422.989736 -423.030087  31.976 -1844.383865 -1856.359247 -1867.028155 -1714.689678
73459    gdb_73460                OC12CCC3OC1C23O       2.28480    1.912120    1.565370   0.6258   66.80 -0.2158  0.0604  0.2761   929.3567  0.135802 -458.911037 -458.903407 -458.902462 -458.942537  30.632 -1653.162420 -1663.483688 -1672.965977 -1536.532970
73460    gdb_73461                OC12COC3CC1C23O       2.35531    1.895780    1.602410   2.8385   66.86 -0.2332  0.0490  0.2821   916.8311  0.135968 -458.915088 -458.907474 -458.906530 -458.946564  30.471 -1655.704459 -1666.035767 -1675.518683 -1539.059949
73461    gdb_73462                CC12CCC3CC1C2C3       2.65635    1.723280    1.474340   0.0837   87.81 -0.2475  0.0807  0.3283  1039.9197  0.209892 -351.186619 -351.178990 -351.178046 -351.218155  32.035 -2235.092304 -2250.747399 -2263.788291 -2079.140630
73462    gdb_73463                CC12CCC3CC1C2O3       2.74616    1.769120    1.509380   1.3593   80.46 -0.2180  0.0836  0.3015   992.0419  0.185783 -387.105722 -387.098337 -387.097393 -387.137057  30.644 -2047.995476 -2062.025949 -2073.880849 -1905.032610
73463    gdb_73464                CC12CCC3OC1C2O3       2.85579    1.814450    1.540200   1.5799   73.08 -0.2221  0.0895  0.3116   946.0046  0.161448 -423.026849 -423.019631 -423.018687 -423.058191  29.259 -1862.168726 -1874.526260 -1885.195168 -1732.325191
73464    gdb_73465                CC12COC3CC1C2C3       2.74081    1.775870    1.526030   1.5073   81.00 -0.2286  0.0867  0.3153   985.7778  0.185539 -387.106301 -387.098870 -387.097925 -387.137679  30.705 -2048.358803 -2062.360412 -2074.214684 -1905.422921
73465    gdb_73466                CC12COC3CC1C2O3       2.84664    1.823820    1.559520   2.2143   73.34 -0.2299  0.0884  0.3183   939.1425  0.161716 -423.030575 -423.023438 -423.022493 -423.061765  29.086 -1864.506824 -1876.915187 -1887.583468 -1734.567908
73466    gdb_73467                CC12COC3CC1N2C3       2.80032    1.825290    1.554360   0.7839   77.44 -0.2201  0.0862  0.3064   956.0932  0.173760 -403.146015 -403.138717 -403.137773 -403.177277  29.910 -1924.675525 -1937.871411 -1949.133315 -1788.044225
73467    gdb_73468                CC12NCC3OC1C2O3       2.90865    1.860200    1.581690   1.4735   69.86 -0.2013  0.0774  0.2786   914.1121  0.149966 -439.061269 -439.054196 -439.053252 -439.092396  28.730 -1735.163414 -1746.722757 -1756.798669 -1611.562339
73468    gdb_73469                CC12OCC3CC1C2C3       2.74071    1.800500    1.547350   1.3387   81.04 -0.2154  0.0822  0.2976   980.8477  0.185532 -387.105168 -387.097775 -387.096830 -387.136540  30.620 -2047.647836 -2061.673289 -2073.527562 -1904.708188
73469    gdb_73470                CC12OCC3CC1C2O3       2.83326    1.846660    1.582840   1.1864   73.74 -0.2167  0.0830  0.2998   934.3820  0.161310 -423.021356 -423.014200 -423.013256 -423.052511  29.273 -1858.721819 -1871.118259 -1881.787167 -1728.760940
73470    gdb_73471                CC12OCC3OC1C2O3       2.94688    1.891940    1.610750   0.7283   66.52 -0.2247  0.0746  0.2993   890.5745  0.137049 -458.938882 -458.931948 -458.931004 -458.969934  27.808 -1670.635408 -1681.393423 -1690.876339 -1553.724834
73471    gdb_73472                OC12CCC3CC1C2C3       2.68571    1.748990    1.496380   1.4017   80.34 -0.2371  0.0771  0.3141   988.0905  0.186274 -387.110640 -387.103352 -387.102408 -387.141792  30.890 -2051.081565 -2065.172907 -2077.027807 -1908.003865
73472    gdb_73473                OC12CCC3CC1C2O3       2.77753    1.795480    1.530400   0.9487   72.93 -0.2147  0.0767  0.2914   940.9554  0.162112 -423.028563 -423.021505 -423.020561 -423.059558  29.512 -1863.244276 -1875.702212 -1886.371120 -1733.182996
73473    gdb_73474                OC12CCC3OC1C2O3       2.88768    1.843070    1.563030   1.8289   65.68 -0.2236  0.0685  0.2921   895.1751  0.137813 -458.948244 -458.941394 -458.940449 -458.979177  28.071 -1676.510148 -1687.320873 -1696.803161 -1559.524900
73474    gdb_73475                OC12COC3CC1C2C3       2.77005    1.803390    1.549480   1.4933   73.59 -0.2326  0.0707  0.3033   934.6476  0.161915 -423.028620 -423.021553 -423.020609 -423.059592  29.540 -1863.280044 -1875.732333 -1886.401241 -1733.204331
73475    gdb_73476                OC12COC3CC1C2O3       2.87710    1.852860    1.582880   1.0223   65.90 -0.2279  0.0635  0.2914   888.3919  0.138058 -458.951801 -458.945025 -458.944081 -458.982596  27.921 -1678.742197 -1689.599358 -1699.082274 -1561.670353
73476    gdb_73477                CC12CCC3CC1CC23       2.38523    2.088740    1.517820   0.0891   87.70 -0.2673  0.0876  0.3549   998.7292  0.209947 -351.166421 -351.159202 -351.158258 -351.197325  31.477 -2222.417877 -2238.330251 -2251.371143 -2066.069617
73477    gdb_73478                CC12CCC3CC1OC23       2.44523    2.124800    1.529900   1.7354   80.05 -0.2369  0.0848  0.3216   959.8124  0.185755 -387.088921 -387.081867 -387.080922 -387.119758  30.173 -2037.452697 -2051.690876 -2063.545149 -1894.177332
73478    gdb_73479                CC12CCC3OC1CC23       2.46816    2.141000    1.544130   1.5625   80.70 -0.2300  0.0911  0.3210   954.8693  0.185474 -387.088899 -387.081787 -387.080842 -387.119810  30.317 -2037.438892 -2051.640676 -2063.494948 -1894.209963
73479    gdb_73480                CC12COC3CC1CC23       2.44575    2.143430    1.547090   1.6297   80.47 -0.2346  0.0838  0.3184   951.7464  0.185985 -387.087743 -387.080747 -387.079802 -387.118539  29.949 -2036.713491 -2050.988066 -2062.842339 -1893.412399
73480    gdb_73481                CC12COC3CC1OC23       2.50728    2.179830    1.557840   1.2551   73.00 -0.2328  0.0869  0.3197   913.6814  0.161711 -423.007826 -423.001020 -423.000076 -423.038516  28.643 -1850.231622 -1862.847690 -1873.516598 -1719.978951
73481    gdb_73482                CC12COC3OC1CC23       2.53058    2.200780    1.576370   2.6002   73.21 -0.2412  0.0840  0.3252   908.0816  0.161869 -423.015720 -423.008932 -423.007988 -423.046409  28.554 -1855.185178 -1867.812541 -1878.481449 -1724.931880
73482    gdb_73483                CC12OCC3CC1CC23       2.41486    2.213020    1.576280   1.3122   80.67 -0.2305  0.0941  0.3246   944.9055  0.185791 -387.092918 -387.085905 -387.084961 -387.123714  30.043 -2039.960850 -2054.224758 -2066.079658 -1896.659758
73483    gdb_73484                CC12OCC3CC1OC23       2.47017    2.250700    1.585130   1.0271   73.23 -0.2427  0.0843  0.3270   907.6016  0.161549 -423.013433 -423.006600 -423.005656 -423.044146  28.722 -1853.750065 -1866.349190 -1877.018098 -1723.511827
73484    gdb_73485                CC12OCC3OC1CC23       2.49842    2.268620    1.596060   1.8435   73.79 -0.2244  0.0929  0.3173   903.2783  0.161409 -423.011781 -423.004945 -423.004001 -423.042498  28.767 -1852.713420 -1865.310663 -1875.979571 -1722.477692
73485    gdb_73486                OC12CCC3CC1CC23       2.43556    2.123090    1.545790   1.2915   80.29 -0.2515  0.0763  0.3277   948.9140  0.186272 -387.092819 -387.085816 -387.084871 -387.123538  30.419 -2039.898727 -2054.168909 -2066.023182 -1896.549316
73486    gdb_73487                OC12CCC3CC1OC23       2.46893    2.181650    1.553750   1.3321   72.58 -0.2437  0.0837  0.3274   910.8356  0.162397 -423.015106 -423.008453 -423.007509 -423.045609  28.747 -1854.799887 -1867.511965 -1878.180873 -1724.429873
73487    gdb_73488                OC12CCC3OC1CC23       2.51861    2.177480    1.572530   0.9720   73.34 -0.2266  0.0687  0.2953   905.3840  0.161899 -423.014097 -423.007241 -423.006297 -423.044771  29.178 -1854.166731 -1866.751424 -1877.420332 -1723.904020
73488    gdb_73489                OC12COC3CC1CC23       2.50030    2.176660    1.575090   1.9715   73.15 -0.2384  0.0633  0.3017   902.5436  0.162179 -423.011878 -423.005083 -423.004139 -423.042502  28.933 -1852.774288 -1865.397259 -1876.066167 -1722.480202
73489    gdb_73490                OC12COC3CC1OC23       2.52897    2.240190    1.582810   0.9089   65.69 -0.2392  0.0722  0.3113   865.2298  0.138172 -458.931867 -458.925420 -458.924476 -458.962255  27.329 -1666.233433 -1677.297044 -1686.779960 -1548.906193
73490    gdb_73491                OC12COC3OC1CC23       2.58322    2.237780    1.604980   2.0343   65.96 -0.2415  0.0546  0.2961   859.2656  0.138123 -458.938617 -458.932063 -458.931119 -458.969096  27.472 -1670.469119 -1681.465586 -1690.948502 -1553.198982
73491    gdb_73492                CC12CCC3CCC1C23       2.66603    1.716750    1.377050   0.1239   87.62 -0.2505  0.0814  0.3319  1065.2385  0.209600 -351.178877 -351.171195 -351.170251 -351.210530  32.172 -2230.234129 -2245.855966 -2258.896858 -2074.355874
73492    gdb_73493                CC12CCC3COC1C23       2.75780    1.773040    1.424670   1.4986   80.70 -0.2257  0.0872  0.3130  1010.2011  0.185313 -387.098461 -387.090976 -387.090031 -387.129951  30.748 -2043.439133 -2057.406856 -2069.261128 -1900.573531
73493    gdb_73494                CC12CCC3OCC1C23       2.77502    1.757040    1.402710   1.6647   80.60 -0.2379  0.0827  0.3206  1014.0285  0.185398 -387.101867 -387.094362 -387.093418 -387.133477  30.698 -2045.576429 -2059.531601 -2071.386501 -1902.786128
73494    gdb_73495                CC12COC3CCC1C23       2.80767    1.748200    1.405470   1.6379   80.73 -0.2376  0.0841  0.3217  1016.1636  0.185346 -387.101947 -387.094398 -387.093454 -387.133622  30.743 -2045.626629 -2059.554191 -2071.409092 -1902.877117
73495    gdb_73496                CC12COC3CCN1C23       2.89296    1.789080    1.443100   0.3094   77.44 -0.2295  0.0898  0.3194   982.9815  0.173292 -403.140648 -403.133205 -403.132261 -403.172233  30.046 -1921.307684 -1934.412582 -1945.674486 -1784.879069
73496    gdb_73497                CC12COC3COC1C23       2.87585    1.816380    1.451530   1.7833   73.72 -0.2329  0.0905  0.3234   962.5157  0.161221 -423.019311 -423.012034 -423.011090 -423.050700  29.225 -1857.438563 -1869.759074 -1880.427982 -1727.624521
73497    gdb_73498                CC12COC3OCC1C23       2.91338    1.792550    1.424900   2.8667   73.16 -0.2489  0.0821  0.3310   967.9243  0.161654 -423.029820 -423.022573 -423.021628 -423.061319  28.997 -1864.033055 -1876.372392 -1887.040672 -1734.288039
73498    gdb_73499                CC12OCC3CCC1C23       2.83639    1.767990    1.440230   1.3876   80.77 -0.2257  0.0837  0.3094  1005.1902  0.185259 -387.101912 -387.094439 -387.093495 -387.133363  30.786 -2045.604666 -2059.579919 -2071.434819 -1902.714592
73499    gdb_73500                CC12OCC3COC1C23       2.90241    1.827260    1.463750   2.4114   73.96 -0.2181  0.0849  0.3030   959.5609  0.160957 -423.015749 -423.008451 -423.007507 -423.047186  29.301 -1855.203376 -1867.510710 -1878.179618 -1725.419454
73500    gdb_73501                CC12OCC3OCC1C23       2.96179    1.800750    1.462090   1.7941   73.70 -0.2337  0.0826  0.3163   957.0890  0.161126 -423.022944 -423.015675 -423.014731 -423.054309  29.281 -1859.718303 -1872.043835 -1882.712743 -1729.889201
73501    gdb_73502                OC12CCC3CCC1C23       2.69648    1.738370    1.390510   1.2296   80.08 -0.2432  0.0786  0.3218  1014.7861  0.185920 -387.102024 -387.094630 -387.093686 -387.133401  31.082 -2045.674947 -2059.699774 -2071.554674 -1902.738437
73502    gdb_73503                OC12CCC3COC1C23       2.78356    1.798630    1.438120   0.5766   73.13 -0.2234  0.0763  0.2997   960.3300  0.161692 -423.020709 -423.013533 -423.012588 -423.051907  29.607 -1858.315820 -1870.699710 -1881.367991 -1728.381924
73503    gdb_73504                OC12CCC3OCC1C23       2.80765    1.779040    1.415500   1.4936   73.18 -0.2417  0.0756  0.3173   964.1727  0.161733 -423.024548 -423.017329 -423.016385 -423.055902  29.588 -1860.724827 -1873.081735 -1883.750643 -1730.888823
73504    gdb_73505                OC12COC3CCC1C23       2.84575    1.770180    1.418440   2.0469   73.29 -0.2402  0.0676  0.3078   966.0231  0.161421 -423.023406 -423.016062 -423.015118 -423.054970  29.765 -1860.008212 -1872.286681 -1882.955589 -1730.303984
73505    gdb_73506                OC12COC3COC1C23       2.90316    1.844650    1.465360   1.1339   66.20 -0.2331  0.0623  0.2954   912.7899  0.137421 -458.939653 -458.932651 -458.931706 -458.970790  28.156 -1671.119218 -1681.834562 -1691.316850 -1554.261982
73506    gdb_73507                OC12COC3OCC1C23       2.95117    1.816090    1.438270   2.8111   65.83 -0.2539  0.0628  0.3166   918.0212  0.137771 -458.950793 -458.943784 -458.942840 -458.982098  27.982 -1678.109668 -1688.820619 -1698.303535 -1561.357854
73507    gdb_73508               CC12CCC=C1C1CC21       2.95315    1.645960    1.315430   0.9376   89.10 -0.2024  0.0239  0.2262  1052.4056  0.183994 -349.918708 -349.910975 -349.910031 -349.950221  32.186 -2067.318360 -2081.131088 -2092.985988 -1924.723215
73508    gdb_73509               CC12CCC=C1C1CN21       3.00291    1.695980    1.342470   0.8918   85.90 -0.2044  0.0084  0.2128  1019.5068  0.172398 -365.956676 -365.949065 -365.948121 -365.988126  31.338 -1942.539451 -1955.539555 -1966.801459 -1806.282146
73509    gdb_73510               CC12CCC=C1C1NC21       3.00484    1.655680    1.324700   2.0234   85.48 -0.2083  0.0180  0.2263  1027.9998  0.172464 -365.955418 -365.947836 -365.946892 -365.986813  31.396 -1941.750044 -1954.768346 -1966.030250 -1805.458227
73510    gdb_73511               CC12CCC=C1C1OC21       3.02671    1.664200    1.330160   1.9100   80.91 -0.2233  0.0073  0.2306  1007.4864  0.159705 -385.838556 -385.831071 -385.830126 -385.869921  30.635 -1880.689026 -1892.879643 -1903.547924 -1751.115948
73511    gdb_73512               CC12CCN=C1N1CC21       2.92097    1.768200    1.360920   3.8931   79.95 -0.2315  0.0020  0.2336   992.7340  0.160812 -382.013182 -382.005672 -382.004728 -382.044614  30.398 -1829.393303 -1841.567605 -1852.236513 -1699.502077
73512    gdb_73513               CC12OCC=C1C1CC21       3.01740    1.730660    1.353250   1.3717   81.86 -0.2104  0.0103  0.2208   997.6516  0.159646 -385.836299 -385.828703 -385.827759 -385.867817  30.847 -1879.272738 -1891.393702 -1902.062610 -1749.795669
73513    gdb_73514               CC12OCC=C1C1NC21       3.07046    1.742000    1.363240   2.0815   78.25 -0.2166  0.0043  0.2209   973.2930  0.148123 -401.872433 -401.865007 -401.864062 -401.903803  30.032 -1753.342977 -1764.681437 -1774.756722 -1630.150410
73514    gdb_73515               CC12OCC=C1C1OC21       3.09436    1.751770    1.368330   1.6521   73.78 -0.2319 -0.0065  0.2254   953.2046  0.135328 -421.754866 -421.747524 -421.746580 -421.786228  29.270 -1691.839565 -1702.342183 -1711.825099 -1575.379542
73515    gdb_73516               OC12CCC=C1C1CC21       3.10450    1.662880    1.340530   1.0299   82.06 -0.2093  0.0174  0.2267  1004.2911  0.160298 -385.848656 -385.841102 -385.840157 -385.880104  31.040 -1887.026867 -1899.174186 -1909.842467 -1757.505872
73516    gdb_73517               OC12CCC=C1C1NC21       3.16378    1.680830    1.345790   2.9688   78.36 -0.2186  0.0118  0.2304   980.1698  0.149472 -401.888004 -401.880925 -401.879981 -401.919033  29.552 -1763.113920 -1774.670126 -1784.746038 -1639.707372
73517    gdb_73518               OC12CCC=C1C1OC21       3.18218    1.688430    1.350290   2.2662   73.98 -0.2313 -0.0003  0.2310   960.8446  0.136582 -421.768838 -421.761810 -421.760866 -421.799876  28.922 -1700.607121 -1711.306777 -1720.789693 -1583.943785
73518    gdb_73519               OC12CCN=C1N1CC21       3.05804    1.787850    1.384100   2.9874   72.99 -0.2272 -0.0068  0.2204   945.6014  0.137022 -417.939166 -417.931863 -417.930919 -417.970435  29.299 -1646.614364 -1657.140827 -1666.623743 -1529.735793
73519    gdb_73520                CC12CC=CC1=CCO2       2.76868    1.759820    1.402160   1.3337   84.20 -0.2141 -0.0190  0.1951   992.3377  0.160465 -385.905049 -385.897498 -385.896554 -385.936548  30.590 -1922.413982 -1934.563184 -1945.232092 -1792.924990
73520    gdb_73521                CC12CCC=C1C=CC2       2.71906    1.682150    1.348750   0.3936   91.59 -0.2052 -0.0105  0.1947  1048.5743  0.184846 -349.986049 -349.978353 -349.977409 -350.017553  31.934 -2109.575444 -2123.411390 -2135.266290 -1966.974651
73521    gdb_73522                OC12CCC=C1C=CC2       2.82203    1.704800    1.358590   1.2461   84.79 -0.2155 -0.0172  0.1983  1006.3397  0.161022 -385.914190 -385.906609 -385.905665 -385.945719  30.922 -1928.150042 -1940.280418 -1950.949326 -1798.679875
73522    gdb_73523                CC12CCC=C1CC=C2       2.62947    1.696830    1.346640   0.1839   89.02 -0.2253  0.0244  0.2497  1055.1436  0.184502 -349.979640 -349.971782 -349.970838 -350.011382  32.190 -2105.553739 -2119.288028 -2131.142928 -1963.102293
73523    gdb_73524                CC12CCN=C1NC=N2       2.75495    1.851990    1.436570   1.0822   76.43 -0.2328 -0.0047  0.2281   954.7873  0.150830 -398.156546 -398.149195 -398.148251 -398.187855  29.467 -1770.751332 -1782.136228 -1792.212140 -1647.160297
73524    gdb_73525                CC12OCC=C1CC=C2       2.67010    1.777890    1.400050   1.5855   81.98 -0.2306  0.0150  0.2456   999.4194  0.160131 -385.898959 -385.891273 -385.890329 -385.930673  30.791 -1918.592452 -1930.656940 -1941.325848 -1789.238375
73525    gdb_73526                OC12CCC=C1CC=C2       2.73007    1.722370    1.344540   1.6071   82.33 -0.2359  0.0086  0.2445  1014.4276  0.160936 -385.907986 -385.900372 -385.899428 -385.939599  30.989 -1924.256976 -1936.366645 -1947.035553 -1794.839520
73526    gdb_73527                OC12CCN=C1NC=C2       2.80553    1.832830    1.411150   1.2647   73.92 -0.2147 -0.0097  0.2051   945.0809  0.138242 -418.017049 -418.009661 -418.008717 -418.048395  29.677 -1695.486647 -1705.959773 -1715.442689 -1578.656394
73527    gdb_73528               CC12CCC=C3CC1C23       2.44043    2.053940    1.334950   0.7843   88.49 -0.2186 -0.0001  0.2185  1021.6704  0.184216 -349.898079 -349.890585 -349.889641 -349.929269  31.709 -2054.373477 -2068.336180 -2080.191080 -1911.575647
73528    gdb_73529               CC12CCC=C3CN1C23       2.49969    2.076700    1.359550   1.4116   85.18 -0.2235 -0.0091  0.2144   993.9043  0.172319 -365.933188 -365.925752 -365.924807 -365.964354  31.066 -1927.800519 -1940.910437 -1952.171714 -1791.365003
73529    gdb_73530               CC12CCN=C3OC1C23       2.65040    2.068780    1.382330   3.8066   75.64 -0.2276 -0.0256  0.2020   948.4258  0.148179 -401.867888 -401.860729 -401.859785 -401.898904  29.501 -1750.490949 -1761.996954 -1772.072866 -1627.076244
73530    gdb_73531               CC12OCC=C3CC1C23       2.55910    2.138440    1.386600   0.8942   81.38 -0.2241 -0.0151  0.2089   964.2950  0.159948 -385.814749 -385.807442 -385.806498 -385.845846  30.348 -1865.749919 -1878.052233 -1888.721141 -1736.008669
73531    gdb_73532               OC12CCC=C3CC1C23       2.45517    2.100340    1.346860   1.5723   81.18 -0.2233 -0.0043  0.2190   973.9563  0.160491 -385.822621 -385.815393 -385.814449 -385.853579  30.611 -1870.689670 -1883.041557 -1893.710465 -1740.861196
73532    gdb_73533               OC12CCN=C3NC1C23       2.59775    2.125360    1.385490   2.3059   72.86 -0.2272 -0.0297  0.1976   920.1983  0.136880 -417.905679 -417.898694 -417.897749 -417.936479  29.201 -1625.600970 -1636.326981 -1645.809270 -1508.428097
73533    gdb_73534               OC12CCN=C3OC1C23       2.66305    2.117970    1.393880   3.0626   68.43 -0.2304 -0.0299  0.2006   900.8066  0.124433 -437.791500 -437.784613 -437.783669 -437.822272  28.407 -1566.223558 -1576.122513 -1585.012433 -1455.770679
73534    gdb_73535                CC12CCCC11CC2C1       2.39500    1.851980    1.529150   0.2537   88.95 -0.2520  0.0832  0.3352  1025.4748  0.208435 -351.100853 -351.093077 -351.092132 -351.132561  32.866 -2181.273367 -2196.836218 -2209.876482 -2025.429625
73535    gdb_73536                CC12CCCC11CC2O1       2.40381    1.927540    1.542170   1.7310   81.67 -0.2301  0.0848  0.3149   987.3298  0.183482 -387.025032 -387.017153 -387.016209 -387.057526  32.003 -1997.361775 -2011.082259 -2022.937159 -1855.126192
73536    gdb_73537                CC12CCOC11CC2C1       2.45395    1.927750    1.576310   1.4554   81.55 -0.2382  0.0825  0.3206   973.3400  0.184292 -387.019138 -387.011550 -387.010606 -387.050918  31.410 -1993.663236 -2007.566326 -2019.421226 -1850.979613
73537    gdb_73538                CC12CCOC11CN2C1       2.50714    1.936620    1.573210   1.2582   78.12 -0.2306  0.0638  0.2944   954.5324  0.172430 -403.042429 -403.034821 -403.033877 -403.074393  30.847 -1859.674377 -1872.675736 -1883.937640 -1723.483589
73538    gdb_73539                CC12COCC11CC2C1       2.48602    1.894610    1.549860   1.6213   82.04 -0.2404  0.0912  0.3316   976.0450  0.184628 -387.015987 -387.008429 -387.007485 -387.047666  31.152 -1991.685956 -2005.607870 -2017.462770 -1848.938953
73539    gdb_73540                CC12COCC11CC2O1       2.51416    1.959520    1.562810   2.4933   74.79 -0.2388  0.0838  0.3226   937.9996  0.159733 -422.938129 -422.930657 -422.929713 -422.969654  30.262 -1806.496127 -1818.694274 -1829.363183 -1676.767426
73540    gdb_73541                CC12COCC11CN2C1       2.54097    1.911480    1.552510   1.3076   78.49 -0.2230  0.0735  0.2965   955.2583  0.172658 -403.036569 -403.029037 -403.028093 -403.068281  30.622 -1855.997174 -1869.046224 -1880.308128 -1719.648254
73541    gdb_73542                CC12OCCC11CC2C1       2.48670    1.942520    1.587870   1.3786   82.02 -0.2431  0.0851  0.3282   967.7737  0.184156 -387.025729 -387.018164 -387.017220 -387.057216  31.435 -1997.799148 -2011.716670 -2023.571570 -1854.931664
73542    gdb_73543                CC12OCCC11CC2O1       2.47411    2.052910    1.585580   2.2020   75.14 -0.2353  0.0778  0.3131   931.8673  0.159293 -422.944083 -422.936613 -422.935668 -422.975478  30.521 -1810.232316 -1822.431718 -1833.099999 -1680.422039
73543    gdb_73544                CC12OCOC11CC2C1       2.54351    2.023360    1.631320   0.9305   74.48 -0.2445  0.0794  0.3238   918.3183  0.159961 -422.943638 -422.936291 -422.935347 -422.975005  30.026 -1809.953074 -1822.229660 -1832.898568 -1680.125227
73544    gdb_73545                OC12CCCC11CC2C1       2.48576    1.870490    1.558310   1.1081   81.78 -0.2323  0.0743  0.3065   977.2520  0.184806 -387.033265 -387.025758 -387.024814 -387.064670  31.711 -2002.528056 -2016.481974 -2028.336874 -1859.609116
73545    gdb_73546                OC12CCCC11CC2O1       2.49560    1.952240    1.565850   1.9691   74.66 -0.2294  0.0638  0.2932   938.8555  0.159890 -422.954544 -422.947038 -422.946094 -422.986075  30.821 -1816.796687 -1828.973499 -1839.642407 -1687.071752
73546    gdb_73547                OC12CCOC11CC2C1       2.56657    1.937600    1.599600   1.4838   74.60 -0.2294  0.0693  0.2987   927.0801  0.160502 -422.949666 -422.942310 -422.941366 -422.981203  30.341 -1813.735698 -1826.006637 -1836.675545 -1684.014528
73547    gdb_73548                OC12COCC11CC2C1       2.57580    1.920070    1.576750   2.6105   74.94 -0.2412  0.0686  0.3099   928.5927  0.160820 -422.947193 -422.939908 -422.938963 -422.978448  30.092 -1812.183869 -1824.499360 -1835.167641 -1682.285741
73548    gdb_73549                OC12COCC11CC2N1       2.64111    1.932440    1.594380   1.5702   71.51 -0.2322  0.0750  0.3071   905.7084  0.149518 -438.985912 -438.978813 -438.977868 -439.017102  29.184 -1687.876218 -1699.419246 -1709.494531 -1564.314676
73549    gdb_73550                OC12COCC11CC2O1       2.62632    1.968840    1.590990   1.3596   67.68 -0.2356  0.0647  0.3003   890.4230  0.136183 -458.867328 -458.860199 -458.859255 -458.898537  28.948 -1625.734629 -1636.370280 -1645.853196 -1508.922574
73550    gdb_73551                 CC12CCC=C1CCO2       2.54768    1.684280    1.357390   1.3783   83.96 -0.2359  0.0172  0.2531  1057.4501  0.184080 -387.112391 -387.104256 -387.103312 -387.144808  32.313 -2052.180333 -2065.740175 -2077.595075 -1909.896433
73551    gdb_73552                 CC12CCC=C1COC2       2.69747    1.610670    1.303990   1.5037   83.55 -0.2335  0.0155  0.2490  1067.5345  0.184394 -387.105979 -387.097908 -387.096964 -387.138175  32.095 -2048.156746 -2061.756748 -2073.611648 -1905.734165
73552    gdb_73553                 CC12CCCC1=CCC2       2.60104    1.585820    1.281560   0.3073   90.61 -0.2231  0.0276  0.2507  1119.8863  0.208266 -351.189391 -351.181036 -351.180092 -351.221889  33.794 -2236.831759 -2252.031282 -2265.072174 -2081.483749
73553    gdb_73554                 CC12CCCC1=CCO2       2.62300    1.660090    1.336370   1.5924   83.77 -0.2257  0.0182  0.2439  1061.4696  0.184008 -387.111081 -387.102879 -387.101935 -387.143616  32.376 -2051.358296 -2064.876095 -2076.730995 -1909.148442
73554    gdb_73555                 CC12CCN=C1OCO2       2.73941    1.792470    1.403410   2.6445   71.42 -0.2529  0.0157  0.2686   971.7750  0.149483 -439.099226 -439.091713 -439.090769 -439.130856  29.424 -1758.981773 -1770.265012 -1780.340924 -1635.696335
73555    gdb_73556                 CC12CCOC1=NCC2       2.68014    1.715950    1.358720   3.8038   78.58 -0.2412  0.0304  0.2716  1025.5149  0.173789 -403.178099 -403.170351 -403.169407 -403.209895  30.853 -1944.808523 -1957.722031 -1968.983935 -1808.512313
73556    gdb_73557                 CC12COCC1=CCO2       2.73117    1.689230    1.354850   1.7768   76.72 -0.2377  0.0035  0.2413  1010.4741  0.160121 -423.024810 -423.016916 -423.015972 -423.056987  30.678 -1860.889235 -1872.822573 -1883.491481 -1731.569670
73557    gdb_73558                 CC12OCCC1=CCO2       2.55448    1.798650    1.412590   2.7783   77.05 -0.2457  0.0034  0.2492   999.2349  0.159932 -423.036282 -423.028354 -423.027409 -423.068688  30.755 -1868.088018 -1880.000021 -1890.668302 -1738.912153
73558    gdb_73559                 OC12CCC=C1COC2       2.78106    1.627630    1.315210   2.8149   76.71 -0.2380  0.0039  0.2419  1026.6529  0.160644 -423.032464 -423.024513 -423.023569 -423.064804  30.987 -1865.692189 -1877.589759 -1888.258667 -1736.474908
73559    gdb_73560                 OC12CCCC1=CCC2       2.72311    1.610360    1.294470   1.3133   83.98 -0.2320  0.0201  0.2521  1074.4454  0.184624 -387.117349 -387.109249 -387.108305 -387.149646  32.611 -2055.291523 -2068.873328 -2080.728228 -1912.932321
73560    gdb_73561                 OC12CCNC1=NCC2       2.79008    1.704880    1.349530   1.7747   76.46 -0.2149  0.0317  0.2466  1006.5403  0.162020 -419.230800 -419.222821 -419.221877 -419.262878  31.438 -1829.274704 -1841.154077 -1851.822985 -1699.532825
73561    gdb_73562                 OC12CCOC1=NCC2       2.77688    1.741960    1.367750   3.1772   71.93 -0.2488  0.0127  0.2616   982.9405  0.149548 -439.102566 -439.094813 -439.093869 -439.134579  30.057 -1761.077653 -1772.210290 -1782.286202 -1638.032551
73562    gdb_73563                CC12CCCC1C1CC21       2.29635    1.811530    1.412720   0.1840   87.59 -0.2386  0.0846  0.3232  1064.9343  0.208411 -351.144172 -351.136365 -351.135421 -351.175751  33.077 -2208.456430 -2223.999828 -2237.040720 -2052.531738
73563    gdb_73564                CC12CCCC1C1OC21       2.30086    1.890000    1.449350   1.7048   80.38 -0.2478  0.0861  0.3339  1015.5780  0.183904 -387.069898 -387.062161 -387.061217 -387.101591  31.744 -2025.515593 -2039.325184 -2051.180084 -1882.777376
73564    gdb_73565                CC12CCCC1N1CC21       2.13330    1.998850    1.467230   1.7037   83.78 -0.2230  0.0807  0.3038  1030.2274  0.196485 -367.180936 -367.173014 -367.172070 -367.212843  32.487 -2082.921999 -2097.504053 -2109.951949 -1933.580505
73565    gdb_73566                CC12CCOC1C1CC21       2.17517    1.995180    1.498200   1.6042   80.31 -0.2351  0.0872  0.3223  1005.2925  0.184196 -387.066443 -387.058568 -387.057624 -387.098568  31.659 -2023.347550 -2037.070544 -2048.925444 -1880.880416
73566    gdb_73567                CC12CCOC1C1CN21       2.34516    1.976310    1.501070   1.0433   77.06 -0.2302  0.0712  0.3014   976.4408  0.172529 -403.106912 -403.099357 -403.098413 -403.138469  30.762 -1900.138040 -1913.172657 -1924.434561 -1763.691856
73567    gdb_73568                CC12CCOC1C1NC21       2.17513    2.059780    1.540020   2.4240   77.20 -0.2188  0.0793  0.2981   974.5366  0.172910 -403.106445 -403.098836 -403.097892 -403.138079  30.857 -1899.844993 -1912.845725 -1924.107629 -1763.447127
73568    gdb_73569                CC12CCOC1C1OC21       2.19233    2.089910    1.557550   2.2396   73.20 -0.2313  0.0762  0.3075   952.2470  0.160085 -422.990499 -422.982979 -422.982034 -423.022102  30.123 -1839.358773 -1851.526800 -1862.195081 -1709.679018
73569    gdb_73570                CC12COCC1C1CC21       2.15900    2.045610    1.514540   1.6463   80.69 -0.2290  0.0904  0.3194   995.8428  0.184378 -387.065909 -387.058228 -387.057283 -387.097502  31.527 -2023.012460 -2036.857191 -2048.711463 -1880.211492
73570    gdb_73571                CC12COCC1C1CN21       2.24549    2.040450    1.558010   1.4502   77.16 -0.2310  0.0833  0.3142   964.7871  0.172648 -403.105992 -403.098442 -403.097498 -403.137453  30.734 -1899.560732 -1912.598486 -1923.860390 -1763.054306
73571    gdb_73572                CC12COCC1C1NC21       2.35875    1.903610    1.460510   3.0823   77.14 -0.2199  0.0781  0.2980   988.8010  0.173147 -403.101591 -403.094060 -403.093115 -403.133152  30.673 -1896.799065 -1909.848742 -1921.110018 -1760.355390
73572    gdb_73573                CC12COCC1C1OC21       2.36273    1.933660    1.473150   2.5422   73.14 -0.2384  0.0744  0.3127   967.4428  0.160281 -422.985887 -422.978413 -422.977469 -423.017465  29.968 -1836.464702 -1848.661594 -1859.330502 -1706.769259
73573    gdb_73574                CC12COCC1N1CC21       2.17941    2.111510    1.521800   1.5660   77.02 -0.2302  0.0799  0.3100   970.6623  0.172672 -403.103679 -403.096095 -403.095150 -403.135214  30.711 -1898.109303 -1911.125723 -1922.386999 -1761.649314
73574    gdb_73575                CC12OCCC1C1CC21       2.35480    1.915220    1.486930   1.4053   80.61 -0.2377  0.0821  0.3198  1003.3474  0.184098 -387.071923 -387.064194 -387.063250 -387.103621  31.721 -2026.786299 -2040.600910 -2052.455810 -1884.051219
73575    gdb_73576                CC12OCCC1C1NC21       2.19458    2.096080    1.544210   2.3210   77.41 -0.2173  0.0780  0.2953   970.1947  0.172661 -403.110382 -403.102739 -403.101794 -403.142033  31.017 -1902.315496 -1915.294892 -1926.556169 -1765.928298
73576    gdb_73577                CC12OCCC1C1OC21       2.19748    2.137170    1.563790   2.1626   73.43 -0.2305  0.0787  0.3092   947.8559  0.159922 -422.994616 -422.987075 -422.986131 -423.026222  30.245 -1841.942228 -1854.097077 -1864.765985 -1712.264356
73577    gdb_73578                CC12OCCC1N1CC21       2.36231    1.974550    1.499120   1.1011   76.95 -0.2288  0.0703  0.2991   977.9073  0.172342 -403.108222 -403.100576 -403.099632 -403.139910  30.928 -1900.960077 -1913.937591 -1925.199495 -1764.596096
73578    gdb_73579                CC12OCOC1C1CC21       2.39792    2.025130    1.530030   1.4711   73.46 -0.2524  0.0828  0.3352   949.4198  0.160130 -422.999189 -422.991691 -422.990747 -423.030765  30.082 -1844.811827 -1856.993659 -1867.662567 -1715.115129
73579    gdb_73580                CC12OCOC1C1NC21       2.26515    2.161950    1.584970   2.7449   70.29 -0.2217  0.0741  0.2958   921.0172  0.148710 -439.034308 -439.026949 -439.026005 -439.065740  29.361 -1718.245144 -1729.625020 -1739.700932 -1594.835459
73580    gdb_73581                CC12OCOC1C1OC21       2.26865    2.206370    1.604430   2.3451   66.33 -0.2340  0.0650  0.2990   899.0705  0.135907 -458.917558 -458.910285 -458.909340 -458.948972  28.597 -1657.254407 -1667.799695 -1677.281984 -1540.570991
73581    gdb_73582                OC12CCCC1C1CC21       2.36479    1.821040    1.421510   1.3886   80.42 -0.2347  0.0834  0.3181  1020.8717  0.184607 -387.070983 -387.063389 -387.062445 -387.102454  32.010 -2026.196441 -2040.095765 -2051.950665 -1883.318916
73582    gdb_73583                OC12CCCC1C1NC21       2.37478    1.862220    1.455680   1.5581   77.29 -0.2241  0.0744  0.2986   991.8463  0.173097 -403.110730 -403.103201 -403.102256 -403.142188  31.317 -1902.533869 -1915.584802 -1926.846078 -1766.025562
73583    gdb_73584                OC12CCCC1C1OC21       2.37786    1.890000    1.468750   1.0813   73.26 -0.2450  0.0734  0.3184   970.2080  0.160322 -422.994815 -422.987363 -422.986419 -423.026277  30.557 -1842.067102 -1854.277800 -1864.946708 -1712.298869
73584    gdb_73585                OC12CCCC1N1CC21       2.17826    2.018370    1.477650   0.8235   76.52 -0.2255  0.0737  0.2992   984.7270  0.172794 -403.107005 -403.099376 -403.098432 -403.138682  31.326 -1900.196398 -1913.184580 -1924.446484 -1763.825515
73585    gdb_73586                OC12CCOC1C1CC21       2.37076    1.950270    1.473000   1.3423   73.43 -0.2389  0.0750  0.3139   963.0753  0.160668 -422.993808 -422.986419 -422.985475 -423.025214  30.376 -1841.435201 -1853.685431 -1864.354339 -1711.631826
73586    gdb_73587                OC12CCOC1C1NC21       2.21833    2.082180    1.550080   2.8673   70.00 -0.2238  0.0624  0.2861   929.6994  0.149139 -439.030282 -439.022930 -439.021986 -439.061721  29.747 -1715.718793 -1727.103061 -1737.178973 -1592.313500
73587    gdb_73588                OC12CCOC1C1OC21       2.22810    2.118200    1.568840   2.0543   66.03 -0.2325  0.0564  0.2889   907.3785  0.136241 -458.913441 -458.906154 -458.905210 -458.944876  29.048 -1654.670952 -1665.207456 -1674.690372 -1538.000714
73588    gdb_73589                OC12COCC1C1CC21       2.20776    2.060880    1.526850   2.3572   73.46 -0.2316  0.0754  0.3070   950.5373  0.160785 -422.991010 -422.983632 -422.982688 -423.022333  30.356 -1839.679430 -1851.936564 -1862.605472 -1709.823973
73589    gdb_73590                OC12COCC1C1NC21       2.41207    1.923080    1.469720   4.0859   70.05 -0.2255  0.0649  0.2903   945.3073  0.149252 -439.025469 -439.018170 -439.017226 -439.056862  29.617 -1712.698592 -1724.116118 -1734.192030 -1589.264434
73590    gdb_73591                OC12COCC1C1OC21       2.42596    1.942810    1.493830   2.0896   66.03 -0.2384  0.0646  0.3029   922.4875  0.136395 -458.908816 -458.901540 -458.900596 -458.940262  28.925 -1651.768723 -1662.312129 -1671.795045 -1535.105387
73591    gdb_73592                OC12COCC1N1CC21       2.22619    2.130070    1.535110   0.9070   69.84 -0.2328  0.0677  0.3005   925.1252  0.149105 -439.027927 -439.020688 -439.019744 -439.059130  29.491 -1714.241009 -1725.696186 -1735.772098 -1590.687624
73592    gdb_73593                 CC12CCCC1C2C#C       2.17998    1.591840    1.271450   0.9316   88.74 -0.2356  0.0498  0.2854  1128.8580  0.182739 -349.934157 -349.925312 -349.924368 -349.967123  34.841 -2077.012747 -2090.127685 -2101.982585 -1935.329372
73593    gdb_73594                 CC12CCCC1C2C#N       2.19230    1.615380    1.289320   4.3073   83.04 -0.2762  0.0324  0.3087  1097.5814  0.172599 -366.043521 -366.035073 -366.034129 -366.076278  32.650 -1997.035470 -2009.510349 -2020.772253 -1861.598320
73594    gdb_73595                 CC12CCCN1C2C#C       2.32932    1.599070    1.304390   1.3202   85.24 -0.2225  0.0331  0.2556  1091.2659  0.170859 -365.971738 -365.963009 -365.962064 -366.004620  34.049 -1951.990991 -1964.289540 -1975.550817 -1816.632280
73595    gdb_73596                 CC12CCCN1C2C#N       2.33901    1.623010    1.323620   3.3978   79.60 -0.2484  0.0125  0.2609  1060.6903  0.160638 -382.079051 -382.070702 -382.069758 -382.111734  31.916 -1870.726693 -1882.374515 -1893.043423 -1741.620482
73596    gdb_73597                 CC12CCOC1C2C#C       2.24774    1.627490    1.293700   1.7273   81.62 -0.2223  0.0462  0.2685  1081.0218  0.158548 -385.849201 -385.840512 -385.839568 -385.882207  33.361 -1887.368859 -1898.803956 -1909.472864 -1758.825523
73597    gdb_73598                 CC12CCOC1C2C#N       2.25733    1.652950    1.311990   4.5164   76.01 -0.2466  0.0277  0.2743  1050.3484  0.148434 -401.957721 -401.949436 -401.948492 -401.990506  31.170 -1806.861965 -1817.661395 -1827.737307 -1684.557323
73598    gdb_73599                 CC12COCC1C2C#C       2.29569    1.631630    1.302820   2.0400   81.90 -0.2392  0.0496  0.2889  1074.0253  0.158641 -385.852176 -385.843543 -385.842599 -385.885041  33.162 -1889.235699 -1900.705936 -1911.374844 -1760.603884
73599    gdb_73600                 CC12COCC1C2C#N       2.31151    1.650020    1.315620   5.3917   76.41 -0.2624  0.0301  0.2925  1046.0365  0.148482 -401.960396 -401.952170 -401.951225 -401.993032  30.995 -1808.540551 -1819.377004 -1829.452289 -1686.142411
73600    gdb_73601                 CC12OCCC1C2C#C       2.32291    1.609950    1.311610   1.4832   81.84 -0.2218  0.0454  0.2671  1075.0113  0.158533 -385.852799 -385.844141 -385.843197 -385.885727  33.381 -1889.626637 -1901.081186 -1911.750094 -1761.034355
73601    gdb_73602                 CC12OCCC1C2C#N       2.33319    1.634040    1.328840   4.4687   76.25 -0.2462  0.0271  0.2733  1044.8252  0.148364 -401.961415 -401.953141 -401.952197 -401.994156  31.219 -1809.179983 -1819.986316 -1830.062228 -1686.847731
73602    gdb_73603                 CC12OCOC1C2C#C       2.39706    1.639480    1.324410   1.1819   74.88 -0.2295  0.0420  0.2716  1032.7832  0.134106 -421.769458 -421.760916 -421.759972 -421.802505  31.962 -1700.996176 -1710.745784 -1720.228700 -1585.593506
73603    gdb_73604                 CC12OCOC1C2C#N       2.40588    1.667110    1.343930   4.4664   69.37 -0.2516  0.0227  0.2743  1002.1078  0.123883 -437.876988 -437.868815 -437.867871 -437.909883  29.828 -1619.868048 -1628.960026 -1637.849946 -1510.747370
73604    gdb_73605                 NC12CCOC1C2C#N       2.27181    1.669680    1.319310   4.7306   72.41 -0.2402  0.0276  0.2678  1022.5793  0.137599 -418.001629 -417.993539 -417.992595 -418.034184  30.730 -1685.810459 -1695.843073 -1705.325989 -1569.738864
73605    gdb_73606                 NC12COCC1C2C#N       2.31940    1.668910    1.323530   5.1999   72.72 -0.2603  0.0286  0.2889  1018.2547  0.137670 -418.004087 -417.996060 -417.995116 -418.036484  30.543 -1687.352876 -1697.425023 -1706.907939 -1571.182135
73606    gdb_73607                 OC12CCCC1C2C#C       2.21865    1.598310    1.278120   0.8335   81.22 -0.2317  0.0486  0.2803  1081.7065  0.159163 -385.857797 -385.849279 -385.848335 -385.890447  33.662 -1892.762927 -1904.305327 -1914.974235 -1763.996197
73607    gdb_73608                 OC12CCCC1C2C#N       2.23229    1.621080    1.296510   3.2631   75.78 -0.2643  0.0301  0.2944  1050.4865  0.149013 -401.966764 -401.958657 -401.957712 -401.999197  31.450 -1812.536529 -1823.447655 -1833.522940 -1690.011004
73608    gdb_73609                 OC12CCOC1C2C#C       2.27910    1.636740    1.300230   2.0894   74.19 -0.2249  0.0434  0.2683  1034.8600  0.134872 -421.771411 -421.763044 -421.762100 -421.804122  32.203 -1702.221701 -1712.081123 -1721.564039 -1586.608188
73609    gdb_73610                 OC12CCOC1C2C#N       2.28992    1.661790    1.319550   3.6257   68.84 -0.2507  0.0242  0.2750  1004.0530  0.124693 -437.879439 -437.871472 -437.870528 -437.911936  30.020 -1621.406072 -1630.627317 -1639.517237 -1512.035646
73610    gdb_73611                 OC12COCC1C2C#C       2.32568    1.642250    1.309080   1.2653   74.36 -0.2393  0.0457  0.2850  1027.7516  0.135011 -421.773719 -421.765423 -421.764479 -421.806254  31.998 -1703.669992 -1713.573967 -1723.056883 -1587.946037
73611    gdb_73612                 OC12COCC1C2C#N       2.34280    1.659600    1.322640   4.1795   69.13 -0.2673  0.0261  0.2934   999.8041  0.124848 -437.881358 -437.873486 -437.872542 -437.913640  29.804 -1622.610262 -1631.891120 -1640.781040 -1513.104922
73612    gdb_73613                 CC12CCCC1C2C=O       2.11925    1.447160    1.133920   3.6210   83.96 -0.2375 -0.0161  0.2214  1198.5597  0.182979 -387.109669 -387.100810 -387.099865 -387.143177  33.648 -2050.472254 -2063.577779 -2075.432052 -1908.872965
73613    gdb_73614                 CC12CCCC1N2C=O       2.30561    1.621880    1.268860   3.7884   79.77 -0.2446  0.0109  0.2554  1092.1641  0.171569 -403.171585 -403.163032 -403.162088 -403.204500  32.544 -1940.720930 -1953.129293 -1964.391197 -1805.126902
73614    gdb_73615                 CC12CCCN1C2C=O       2.19885    1.483490    1.171270   3.4319   80.91 -0.2389 -0.0302  0.2086  1156.5775  0.171056 -403.145854 -403.137158 -403.136214 -403.179156  32.886 -1924.574496 -1936.893125 -1948.155029 -1789.223314
73615    gdb_73616                 CC12CCOC1C2C=O       2.20398    1.475260    1.148420   3.8712   76.93 -0.2356 -0.0189  0.2167  1149.2447  0.158691 -423.025702 -423.016958 -423.016014 -423.059446  32.159 -1861.448973 -1872.848929 -1883.517837 -1733.112715
73616    gdb_73617                 CC12COCC1C2C=O       2.21054    1.502860    1.168000   3.8601   76.72 -0.2374 -0.0186  0.2188  1134.9330  0.159246 -423.030994 -423.022531 -423.021587 -423.063996  31.854 -1864.769750 -1876.346036 -1887.014944 -1735.967880
73617    gdb_73618                 CC12COCC1N2C=O       2.45875    1.662570    1.307000   4.2407   72.96 -0.2486  0.0080  0.2566  1033.8457  0.147575 -439.088097 -439.079843 -439.078899 -439.120761  30.798 -1751.998225 -1762.816481 -1772.892393 -1629.361631
73618    gdb_73619                 CC12OCCC1C2C=O       2.26323    1.460380    1.168990   3.8123   77.13 -0.2346 -0.0181  0.2165  1142.1675  0.158483 -423.029490 -423.020712 -423.019767 -423.063262  32.280 -1863.825977 -1875.204597 -1885.872878 -1735.507289
73619    gdb_73620                 CC12OCOC1C2C=O       2.44378    1.464160    1.170890   3.9219   69.74 -0.2376 -0.0203  0.2173  1097.6352  0.134420 -458.948928 -458.940526 -458.939581 -458.982176  30.666 -1676.939364 -1686.776195 -1696.258483 -1561.406799
73620    gdb_73621                 OC12CCCC1C2C=O       2.17585    1.441010    1.140900   2.9434   76.87 -0.2397 -0.0195  0.2202  1152.4998  0.159338 -423.033089 -423.024550 -423.023606 -423.066290  32.484 -1866.084382 -1877.612977 -1888.281885 -1737.407386
73621    gdb_73622                 OC12CCOC1C2C=O       2.25041    1.749970    1.387370   2.5902   69.54 -0.2363 -0.0256  0.2107   990.1792  0.135159 -458.950225 -458.941924 -458.940980 -458.983124  30.915 -1677.753243 -1687.653453 -1697.136369 -1562.001678
73622    gdb_73623                 OC12COCC1C2C=O       2.26334    1.499370    1.175100   2.6727   69.54 -0.2414 -0.0230  0.2184  1088.9658  0.135555 -458.952170 -458.944017 -458.943073 -458.984878  30.714 -1678.973748 -1688.966829 -1698.449745 -1563.102329
73623    gdb_73624                 CC12CC=CC1CCO2       2.38945    1.807240    1.374470   1.1967   82.42 -0.2389  0.0273  0.2662  1041.5266  0.184526 -387.119139 -387.111247 -387.110303 -387.151416  31.809 -2056.414764 -2070.127091 -2081.981991 -1914.043012
73624    gdb_73625                 CC12CC=CC1OCO2       2.23859    2.008960    1.487830   1.5957   74.82 -0.2487  0.0106  0.2594   972.5521  0.160662 -423.046232 -423.038573 -423.037629 -423.078390  30.177 -1874.331732 -1886.412536 -1897.081444 -1745.000245
73625    gdb_73626                 CC12CCCC1C=CC2       2.33327    1.727160    1.318460   0.1551   89.28 -0.2338  0.0327  0.2665  1099.0392  0.208674 -351.192512 -351.184416 -351.183472 -351.225007  33.226 -2238.790215 -2254.152263 -2267.193155 -2083.440322
73626    gdb_73627                 CC12CCCC1N=CO2       2.22978    1.971840    1.493890   1.8158   77.36 -0.2443  0.0273  0.2716   990.7218  0.173428 -403.195753 -403.188075 -403.187130 -403.227686  30.721 -1955.886567 -1968.844000 -1980.105277 -1819.676326
73627    gdb_73628                 CC12CCOC1C=CC2       2.16696    1.919460    1.444970   1.6369   81.73 -0.2412  0.0195  0.2607  1025.9054  0.184848 -387.115377 -387.107541 -387.106597 -387.147567  31.615 -2054.054075 -2067.801542 -2079.656442 -1911.627730
73628    gdb_73629                 CC12COCC1C=CC2       2.20130    1.873530    1.432920   1.4013   82.13 -0.2368  0.0255  0.2623  1030.5922  0.184880 -387.112457 -387.104587 -387.103643 -387.144751  31.509 -2052.221749 -2065.947881 -2077.802781 -1909.860665
73629    gdb_73630                 CC12COCC1N=CO2       2.29362    2.025820    1.515110   2.2611   70.60 -0.2531  0.0211  0.2741   944.7107  0.149652 -439.112847 -439.105448 -439.104504 -439.144514  28.944 -1767.529073 -1778.883849 -1788.959761 -1644.266853
73630    gdb_73631                 CC12OCCC1N=CO2       2.27672    2.091120    1.530610   1.0248   70.38 -0.2540  0.0202  0.2742   938.9917  0.149604 -439.125891 -439.118477 -439.117533 -439.157615  29.103 -1775.714301 -1787.059663 -1797.135575 -1652.487848
73631    gdb_73632                 OC12CCCC1C=CC2       2.17215    1.861080    1.431110   1.3311   81.94 -0.2370  0.0291  0.2661  1031.5879  0.184765 -387.120294 -387.112391 -387.111446 -387.152564  32.228 -2057.139537 -2070.844961 -2082.699233 -1914.763392
73632    gdb_73633                 OC12CCOC1C=CC2       2.21698    1.939150    1.457370   2.6399   74.66 -0.2447  0.0168  0.2615   981.8873  0.160931 -423.040550 -423.032884 -423.031940 -423.072697  30.632 -1870.766226 -1882.842637 -1893.511545 -1741.427836
73633    gdb_73634                 OC12COCC1C=CC2       2.25494    1.893680    1.437260   2.0404   75.02 -0.2423  0.0189  0.2612   987.2956  0.161115 -423.038364 -423.030711 -423.029767 -423.070601  30.450 -1869.394492 -1881.479060 -1892.147968 -1740.112577
73634    gdb_73635                 CC12CCCC1CC2=O       2.27724    1.592510    1.410570   2.7399   81.62 -0.2318 -0.0174  0.2145  1073.6369  0.183100 -387.126417 -387.117950 -387.117006 -387.159355  33.155 -2060.981774 -2074.333283 -2086.188183 -1919.024806
73635    gdb_73636                 CC12CCCC1NC2=O       2.31630    1.631620    1.436250   3.6037   78.47 -0.2392  0.0391  0.2782  1043.7114  0.172610 -403.200422 -403.192134 -403.191189 -403.232956  32.388 -1958.816407 -1971.391060 -1982.652336 -1822.983298
73636    gdb_73637                 CC12CCCC1OC2=N       2.32939    1.667990    1.436150   2.6589   79.12 -0.2586  0.0331  0.2916  1041.2080  0.172676 -403.179282 -403.171199 -403.170255 -403.211567  31.860 -1945.550866 -1958.254159 -1969.516063 -1809.561508
73637    gdb_73638                 CC12CCCC1OC2=O       2.33528    1.674650    1.440550   4.1350   74.03 -0.2638  0.0153  0.2791  1022.0730  0.160694 -423.083718 -423.075776 -423.074832 -423.115946  30.829 -1897.854535 -1909.757753 -1920.426661 -1768.566973
73638    gdb_73639                 CC12CCCN1CC2=O       2.37645    1.613440    1.422580   2.3518   78.42 -0.2275 -0.0226  0.2050  1045.2917  0.171314 -403.161683 -403.153350 -403.152405 -403.194487  32.313 -1934.507336 -1947.053750 -1958.315027 -1798.843655
73639    gdb_73640                 CC12CCOC1CC2=O       2.35211    1.625790    1.420160   1.6296   74.60 -0.2364 -0.0259  0.2106  1027.3706  0.159031 -423.046062 -423.037770 -423.036826 -423.079016  31.680 -1874.225056 -1885.908646 -1896.577554 -1745.393066
73640    gdb_73641                 CC12COCC1CC2=O       2.41701    1.611890    1.388240   2.9528   74.87 -0.2364 -0.0221  0.2143  1032.5050  0.159233 -423.045004 -423.036731 -423.035787 -423.078064  31.442 -1873.561151 -1885.256664 -1895.925572 -1744.795677
73641    gdb_73642                 CC12COCC1NC2=O       2.37020    1.675970    1.460800   3.7496   71.58 -0.2453  0.0301  0.2753   996.0981  0.148774 -439.116662 -439.108646 -439.107702 -439.149012  30.614 -1769.923020 -1780.890622 -1790.966534 -1647.089388
73642    gdb_73643                 CC12COCC1OC2=N       2.39956    1.703430    1.452290   2.8722   72.27 -0.2629  0.0259  0.2888   995.9391  0.148718 -439.094657 -439.086820 -439.085876 -439.126820  30.150 -1756.114684 -1767.194611 -1777.270523 -1633.163709
73643    gdb_73644                 CC12COCC1OC2=O       2.40519    1.711370    1.456130   4.3350   67.22 -0.2665  0.0076  0.2741   976.9843  0.136733 -458.998535 -458.990837 -458.989893 -459.030656  29.109 -1708.068203 -1718.346800 -1727.829716 -1591.828436
73644    gdb_73645                 CC12NCCC1OC2=N       2.35295    1.715370    1.455360   3.4999   75.91 -0.2371  0.0278  0.2649  1012.9212  0.161240 -419.216804 -419.208841 -419.207897 -419.249005  31.296 -1820.492088 -1832.381501 -1843.050409 -1690.827393
73645    gdb_73646                 CC12NCCC1OC2=O       2.35508    1.721450    1.460790   4.8805   70.77 -0.2414  0.0102  0.2515   994.1075  0.149246 -439.121252 -439.113424 -439.112480 -439.153392  30.291 -1772.803286 -1783.888860 -1793.964772 -1649.837878
73646    gdb_73647                 CC12OCCC1CC2=O       2.29569    1.675780    1.456930   3.3393   74.83 -0.2257 -0.0291  0.1967  1020.9400  0.158886 -423.046261 -423.037938 -423.036994 -423.079420  31.746 -1874.349930 -1886.014068 -1896.682976 -1745.646579
73647    gdb_73648                 CC12OCCC1NC2=O       2.36674    1.707540    1.467660   4.2722   71.74 -0.2319  0.0261  0.2580   993.4648  0.148533 -439.119721 -439.111655 -439.110711 -439.152168  30.903 -1771.842570 -1782.778797 -1792.854709 -1649.069807
73648    gdb_73649                 CC12OCCC1OC2=N       2.36953    1.751580    1.475360   2.9469   72.49 -0.2575  0.0186  0.2761   989.2701  0.148478 -439.098181 -439.090313 -439.089369 -439.130387  30.396 -1758.326026 -1769.386500 -1779.462412 -1635.402033
73649    gdb_73650                 CC12OCCC1OC2=O       2.37150    1.756450    1.478110   3.9890   67.37 -0.2543  0.0003  0.2547   971.3238  0.136491 -459.001753 -458.994020 -458.993076 -459.033903  29.389 -1710.087527 -1720.344161 -1729.827077 -1593.865957
73650    gdb_73651                 CC12OCOC1CC2=O       2.37504    1.716140    1.466850   2.0285   67.77 -0.2348 -0.0400  0.1948   974.7530  0.134825 -458.969278 -458.961180 -458.960235 -459.002243  30.199 -1689.709172 -1699.736766 -1709.219054 -1573.999022
73651    gdb_73652                 NC12CCCC1OC2=O       2.60254    1.586590    1.309440   4.3979   70.50 -0.2507  0.0118  0.2625  1031.5679  0.149401 -439.119041 -439.110960 -439.110015 -439.151823  30.638 -1771.415864 -1782.342678 -1792.417963 -1648.853316
73652    gdb_73653                 NC12COCC1NC2=O       2.41313    1.678570    1.450680   2.8069   68.07 -0.2297  0.0232  0.2529   975.2685  0.137944 -455.159620 -455.151665 -455.150720 -455.191994  30.234 -1648.275380 -1658.392080 -1667.874369 -1531.834183
73653    gdb_73654                 NC12COCC1OC2=N       2.45506    1.707120    1.438820   1.9314   68.87 -0.2541  0.0178  0.2720   975.2276  0.137763 -455.138153 -455.130336 -455.129392 -455.170430  29.812 -1634.804645 -1645.007941 -1654.490857 -1518.302579
73654    gdb_73655                 NC12COCC1OC2=O       2.69914    1.608380    1.324500   2.8561   63.60 -0.2510  0.0015  0.2525   983.1322  0.125492 -475.033715 -475.025869 -475.024925 -475.066335  28.961 -1581.539798 -1590.836344 -1599.726264 -1471.990532
73655    gdb_73656                 OC12CCCC1CC2=O       2.76371    1.530260    1.231640   2.3913   75.17 -0.2433 -0.0225  0.2208  1064.6613  0.159550 -423.048065 -423.039774 -423.038830 -423.080861  31.965 -1875.481956 -1887.166174 -1897.835082 -1746.550820
73656    gdb_73657                 OC12CCCC1NC2=O       2.47500    1.615940    1.401810   2.8843   71.38 -0.2478  0.0242  0.2720  1008.0775  0.148713 -439.123885 -439.115648 -439.114704 -439.156656  31.393 -1774.455517 -1785.284440 -1795.360352 -1651.886067
73657    gdb_73658                 OC12CCCC1OC2=N       2.47028    1.664540    1.403880   1.8251   72.27 -0.2684  0.0156  0.2840  1004.2605  0.148747 -439.103258 -439.095236 -439.094291 -439.135764  30.870 -1761.511889 -1772.475727 -1782.551011 -1638.776149
73658    gdb_73659                 OC12CCCC1OC2=O       2.43194    1.679510    1.415460   3.1998   67.16 -0.2659 -0.0040  0.2619   984.8176  0.136944 -459.005709 -458.997995 -458.997051 -459.037800  29.719 -1712.569952 -1722.838510 -1732.321426 -1596.311360
73659    gdb_73660                 OC12CCOC1CC2=O       2.67241    1.590670    1.319760   1.2231   67.70 -0.2437 -0.0384  0.2053  1001.0885  0.135463 -458.968555 -458.960538 -458.959594 -459.001227  30.474 -1689.255483 -1699.333905 -1708.816821 -1573.361473
73660    gdb_73661                 OC12COCC1CC2=O       2.71081    1.595760    1.316960   1.9403   68.40 -0.2483 -0.0309  0.2174   997.7148  0.135985 -458.969465 -458.961639 -458.960695 -459.001715  30.064 -1689.826516 -1700.024792 -1709.507708 -1573.667698
73661    gdb_73662                 OC12COCC1NC2=N       2.50577    1.665550    1.437540   2.8743   69.62 -0.2408  0.0230  0.2638   975.4311  0.136826 -455.134541 -455.126411 -455.125466 -455.167081  30.788 -1632.538082 -1642.544968 -1652.027257 -1516.201051
73662    gdb_73663                 OC12COCC1NC2=O       2.50357    1.667180    1.423430   3.3150   64.66 -0.2511  0.0115  0.2626   961.2670  0.124958 -475.038880 -475.030971 -475.030027 -475.071405  29.590 -1584.780882 -1594.037895 -1602.927815 -1475.172003
73663    gdb_73664                 OC12COCC1OC2=N       2.55856    1.695520    1.415410   1.9600   65.50 -0.2648  0.0070  0.2718   959.7845  0.124825 -475.017434 -475.009715 -475.008771 -475.049666  29.127 -1571.323324 -1580.699564 -1589.589484 -1461.530584
73664    gdb_73665                 OC12COCC1OC2=O       2.52334    1.710400    1.425410   3.3106   60.47 -0.2713 -0.0131  0.2581   940.7577  0.112907 -494.919259 -494.911760 -494.910816 -494.951295  28.037 -1521.988567 -1530.614305 -1538.911229 -1418.810399
73665    gdb_73666                 CC12CCCC1CC=C2       2.09579    1.857680    1.413340   0.1059   89.35 -0.2348  0.0316  0.2663  1079.9659  0.208593 -351.193755 -351.185609 -351.184665 -351.226195  33.318 -2239.570208 -2254.900881 -2267.941773 -2084.185802
73666    gdb_73667                 CC12CCCC1OC=N2       2.19742    1.986420    1.489860   1.5685   77.55 -0.2457  0.0267  0.2725   992.6982  0.173422 -403.194263 -403.186568 -403.185623 -403.226223  30.743 -1954.951579 -1967.898344 -1979.159621 -1818.758280
73667    gdb_73668                 CC12CCOC1CC=C2       2.15182    1.932800    1.449210   1.4036   82.47 -0.2369  0.0233  0.2603  1026.9372  0.184457 -387.117128 -387.109137 -387.108193 -387.149560  31.881 -2055.152843 -2068.803047 -2080.657947 -1912.878355
73668    gdb_73669                 CC12CCOC1OC=N2       2.27000    2.053380    1.525690   1.0694   70.32 -0.2581  0.0188  0.2770   942.4383  0.149829 -439.121591 -439.114177 -439.113233 -439.153329  29.018 -1773.016012 -1784.361375 -1794.437287 -1649.798345
73669    gdb_73670                 CC12COCC1CC=C2       2.37134    1.759510    1.342470   1.4733   82.22 -0.2424  0.0229  0.2653  1052.5861  0.184907 -387.112064 -387.104140 -387.103196 -387.144514  31.609 -2051.975138 -2065.667384 -2077.522284 -1909.711945
73670    gdb_73671                 CC12COCC1OC=N2       2.26147    2.037620    1.511900   1.9912   70.78 -0.2545  0.0205  0.2750   946.7441  0.149713 -439.111356 -439.103960 -439.103016 -439.143024  28.936 -1766.593457 -1777.950115 -1788.026027 -1643.331864
73671    gdb_73672                 CC12OCCC1CC=C2       2.17710    1.920000    1.457900   1.4865   82.30 -0.2403  0.0220  0.2623  1025.7964  0.184505 -387.120171 -387.112207 -387.111263 -387.152589  31.886 -2057.062353 -2070.729499 -2082.584399 -1914.779080
73672    gdb_73673                 CC12OCOC1CC=C2       2.23117    2.001210    1.492360   1.5791   75.25 -0.2488  0.0119  0.2607   974.5593  0.160609 -423.046936 -423.039218 -423.038274 -423.079124  30.268 -1874.773499 -1886.817279 -1897.486187 -1745.460837
73673    gdb_73674                 OC12CCCC1CC=C2       2.15985    1.873210    1.409590   1.4806   82.14 -0.2426  0.0171  0.2597  1036.8181  0.185136 -387.122329 -387.114514 -387.113570 -387.154422  32.065 -2058.416518 -2072.177163 -2084.032063 -1915.929304
73674    gdb_73675                 OC12CCOC1CC=C2       2.20808    1.950460    1.441370   1.9479   75.30 -0.2380  0.0080  0.2460   985.9069  0.160893 -423.043537 -423.035824 -423.034879 -423.075849  30.665 -1872.640596 -1884.687513 -1895.355794 -1743.405745
73675    gdb_73676                 OC12COCC1CC=C2       2.23947    1.903600    1.424170   2.2793   75.41 -0.2431  0.0110  0.2541   991.8582  0.161318 -423.040527 -423.032931 -423.031987 -423.072575  30.357 -1870.751794 -1882.872130 -1893.541038 -1741.351280
73676    gdb_73677                  CC12CCCC1CCC2       2.37036    1.592420    1.231820   0.0496   90.97 -0.2901  0.0772  0.3673  1170.7579  0.232590 -352.398029 -352.389663 -352.388719 -352.430572  34.743 -2367.411362 -2384.381088 -2398.607972 -2198.720627
73677    gdb_73678                  CC12CCCC1CCO2       2.21785    1.777160    1.379600   1.3051   83.94 -0.2417  0.0798  0.3215  1084.4959  0.208570 -388.327477 -388.319329 -388.318385 -388.359772  33.281 -2186.806114 -2202.134904 -2215.175796 -2031.074696
73678    gdb_73679                  CC12CCCC1COC2       2.43784    1.616360    1.255260   1.5614   83.68 -0.2459  0.0754  0.3213  1118.9459  0.208858 -388.317710 -388.309515 -388.308570 -388.350463  33.027 -2180.677234 -2195.976531 -2209.016795 -2025.233214
73679    gdb_73680                  CC12CCCC1OCC2       2.03659    1.897010    1.432530   1.4968   83.63 -0.2380  0.0753  0.3134  1070.4351  0.208560 -388.322459 -388.314193 -388.313248 -388.355063  33.251 -2183.657274 -2198.912018 -2211.952282 -2028.119756
73680    gdb_73681                  CC12CCCC1OCO2       2.12262    1.939210    1.470820   1.4012   76.68 -0.2436  0.0765  0.3201  1021.0541  0.184349 -424.253575 -424.245447 -424.244502 -424.286398  31.856 -2004.098711 -2017.662318 -2029.516591 -1861.813555
73681    gdb_73682                  CC12CCOC1CCO2       2.12665    1.956130    1.481710   0.6046   77.00 -0.2444  0.0788  0.3232  1015.6713  0.184195 -424.249802 -424.241652 -424.240708 -424.282365  31.976 -2001.731120 -2015.280922 -2027.135822 -1859.282812
73682    gdb_73683                  CC12CCOC1COC2       2.28353    1.783830    1.369440   1.6720   76.48 -0.2408  0.0773  0.3182  1043.1857  0.184830 -424.241030 -424.233064 -424.232120 -424.273358  31.539 -1996.226611 -2009.891874 -2021.746774 -1853.630838
73683    gdb_73684                  CC12CCOC1OCC2       2.08483    1.948120    1.459620   2.7718   76.18 -0.2502  0.0728  0.3230  1024.0165  0.185001 -424.251748 -424.243738 -424.242794 -424.284466  31.483 -2002.952252 -2016.589905 -2028.444805 -1860.601208
73684    gdb_73685                  CC12COCC1CCO2       2.10131    1.939680    1.478580   1.8173   76.77 -0.2334  0.0762  0.3096  1019.5935  0.184758 -424.246308 -424.238329 -424.237385 -424.278700  31.592 -1999.538603 -2013.195709 -2025.050609 -1856.982991
73685    gdb_73686                  CC12COCC1COC2       2.29238    1.759780    1.361140   1.4885   76.60 -0.2457  0.0799  0.3256  1046.4543  0.185139 -424.239329 -424.231407 -424.230463 -424.271698  31.284 -1995.159218 -2008.852092 -2020.706992 -1852.589173
73686    gdb_73687                  CC12COCC1OCO2       2.33959    1.858630    1.406000   0.2372   69.39 -0.2447  0.0761  0.3208   991.3822  0.160761 -460.169488 -460.161768 -460.160823 -460.201652  30.013 -1815.000129 -1827.042027 -1837.710307 -1685.416383
73687    gdb_73688                  CC12OCCC1CCO2       2.11871    1.948490    1.473180   2.5579   76.53 -0.2447  0.0688  0.3134  1022.0633  0.184685 -424.258078 -424.250006 -424.249062 -424.291362  31.672 -2006.924384 -2020.523132 -2032.378032 -1864.928510
73688    gdb_73689                  OC12CCCC1CCC2       2.46674    1.608780    1.249150   1.1826   84.13 -0.2554  0.0776  0.3329  1123.0337  0.208680 -388.327857 -388.319636 -388.318691 -388.360619  33.732 -2187.044568 -2202.327549 -2215.367814 -2031.606196
73689    gdb_73690                  OC12CCCC1COC2       2.27378    1.740200    1.355410   2.0804   76.48 -0.2422  0.0746  0.3168  1050.5218  0.185033 -424.245552 -424.237617 -424.236673 -424.277714  31.989 -1999.064206 -2012.748923 -2024.603823 -1856.364267
73690    gdb_73691                  OC12CCCC1OCC2       2.23483    1.809540    1.380420   2.1926   76.98 -0.2459  0.0746  0.3206  1041.6017  0.184954 -424.251344 -424.243441 -424.242497 -424.283487  32.071 -2002.698739 -2016.403535 -2028.258435 -1859.986877
73691    gdb_73692                  OC12CCOC1COC2       2.10651    1.971790    1.479330   2.2349   69.58 -0.2376  0.0619  0.2995   977.4532  0.161010 -460.166773 -460.158983 -460.158039 -460.199081  30.486 -1813.296442 -1825.294414 -1835.963322 -1683.803057
73692    gdb_73693                  OC12CCOC1OCC2       2.11729    1.965660    1.472730   3.8524   69.15 -0.2536  0.0670  0.3206   980.9725  0.161041 -460.176141 -460.168255 -460.167311 -460.210646  30.463 -1819.174946 -1831.112678 -1841.781586 -1691.060199
73693    gdb_73694                  OC12COCC1COC2       2.35061    1.771200    1.374890   1.0286   69.60 -0.2446  0.0661  0.3107  1002.7690  0.161234 -460.163184 -460.155424 -460.154480 -460.195432  30.294 -1811.044312 -1823.061110 -1833.730018 -1681.513277
73694    gdb_73695                CC12CCCC3C1CC23       2.55546    1.879030    1.296270   0.1939   89.09 -0.2750  0.0906  0.3656  1070.7223  0.209018 -351.127900 -351.120288 -351.119344 -351.159338  32.280 -2198.245603 -2213.911365 -2226.952257 -2042.232433
73695    gdb_73696                CC12CCCC3C1OC23       2.64112    1.875700    1.298770   2.0853   81.40 -0.2299  0.0739  0.3039  1033.9225  0.184368 -387.044756 -387.037278 -387.036334 -387.076097  31.242 -2009.738762 -2023.710877 -2035.565777 -1866.779662
73696    gdb_73697                CC12CCOC3C1CC23       2.64110    1.933400    1.334550   1.3911   81.72 -0.2363  0.0929  0.3292  1014.9061  0.185081 -387.050496 -387.043157 -387.042213 -387.081718  30.798 -2013.340664 -2027.400003 -2039.254903 -1870.306890
73697    gdb_73698                CC12CCOC3C1OC23       2.72819    1.928630    1.335830   2.0948   74.17 -0.2361  0.0711  0.3072   979.3811  0.160348 -422.965273 -422.958052 -422.957108 -422.996430  29.743 -1823.529231 -1835.884884 -1846.553792 -1693.569607
73698    gdb_73699                CC12COCC3C1CC23       2.63639    1.925110    1.327040   1.2961   82.07 -0.2405  0.0960  0.3365  1018.0051  0.184991 -387.046304 -387.038897 -387.037953 -387.077654  30.688 -2010.710146 -2024.726814 -2036.581715 -1867.756693
73699    gdb_73700                CC12COCC3C1CN23       2.71153    1.962110    1.355640   2.3754   78.70 -0.2263  0.0855  0.3118   988.6721  0.172967 -403.071938 -403.064495 -403.063551 -403.103475  30.115 -1878.191540 -1891.296438 -1902.558342 -1741.732806
73700    gdb_73701                CC12COCC3C1OC23       2.72693    1.919030    1.328260   0.9953   74.49 -0.2382  0.0740  0.3122   981.8984  0.160333 -422.961188 -422.953912 -422.952968 -422.992448  29.658 -1820.965857 -1833.286996 -1843.955904 -1691.070867
73701    gdb_73702                CC12OCCC3C1CC23       2.59495    2.007240    1.357190   1.1255   82.08 -0.2347  0.0977  0.3324  1007.7231  0.184873 -387.053436 -387.046052 -387.045108 -387.084714  30.897 -2015.185540 -2029.216641 -2041.071541 -1872.186907
73702    gdb_73703                CC12OCCC3C1OC23       2.67329    2.005570    1.358840   1.8766   74.54 -0.2329  0.0723  0.3052   971.7686  0.160168 -422.967830 -422.960576 -422.959632 -422.999012  29.857 -1825.133772 -1837.468716 -1848.137624 -1695.189836
73703    gdb_73704                CC12OCCN3C1CC23       2.60186    2.081180    1.381180   0.4337   78.97 -0.2112  0.0943  0.3054   979.0932  0.172616 -403.080051 -403.072712 -403.071768 -403.111308  30.430 -1883.282521 -1896.452680 -1907.714584 -1746.648084
73704    gdb_73705                CC12OCOC3C1CC23       2.68125    2.071630    1.401410   1.5274   74.26 -0.2464  0.0972  0.3436   951.9349  0.161130 -422.980847 -422.973799 -422.972855 -423.011838  29.263 -1833.302056 -1845.766268 -1856.435176 -1703.238266
73705    gdb_73706                CC12OCOC3C1NC23       2.73803    2.065440    1.402750   1.0657   70.98 -0.2414  0.0796  0.3211   932.5196  0.149467 -439.016006 -439.009054 -439.008109 -439.046925  28.583 -1706.760474 -1718.395746 -1728.471030 -1583.028877
73706    gdb_73707                CC12OCOC3C1OC23       2.75888    2.070670    1.402790   0.9652   66.89 -0.2437  0.0651  0.3088   916.8082  0.136383 -458.892819 -458.885895 -458.884951 -458.923737  28.183 -1641.730461 -1652.494751 -1661.977667 -1524.735801
73707    gdb_73708                OC12CCCC3C1CC23       2.65319    1.898340    1.323710   1.5205   81.70 -0.2505  0.0776  0.3281  1016.5669  0.185504 -387.060163 -387.052877 -387.051933 -387.091245  31.055 -2019.406793 -2033.499390 -2045.354290 -1876.285168
73708    gdb_73709                OC12CCCC3C1OC23       2.71905    1.914570    1.328240   2.0054   73.85 -0.2455  0.0649  0.3105   978.6875  0.161428 -422.977822 -422.970904 -422.969960 -423.008672  29.394 -1831.403842 -1843.949629 -1854.618537 -1701.251573
73709    gdb_73710                OC12CCCN3C1CC23       2.66463    1.969440    1.350290   2.1651   78.82 -0.2106  0.0722  0.2828   986.1310  0.173136 -403.087592 -403.080319 -403.079375 -403.118677  30.647 -1888.014566 -1901.226141 -1912.488045 -1751.272197
73710    gdb_73711                OC12CCOC3C1CC23       2.74121    1.953900    1.362700   1.7885   74.43 -0.2414  0.0736  0.3150   961.3782  0.161495 -422.981391 -422.974361 -422.973417 -423.012287  29.592 -1833.643421 -1846.118928 -1856.787836 -1703.520018
73711    gdb_73712                OC12CCOC3C1NC23       2.78533    1.965430    1.366410   1.0221   70.76 -0.2451  0.0735  0.3186   940.0993  0.150461 -439.021176 -439.014482 -439.013538 -439.051844  28.308 -1710.004696 -1721.801865 -1731.877777 -1586.115594
73712    gdb_73713                OC12CCOC3C1OC23       2.79853    1.972450    1.365430   0.9699   66.72 -0.2487  0.0574  0.3061   925.0494  0.137283 -458.896302 -458.889601 -458.888657 -458.927005  28.001 -1643.916075 -1654.820299 -1664.303215 -1526.786500
73713    gdb_73714                OC12COCC3C1CC23       2.74023    1.941370    1.354580   0.5391   74.71 -0.2419  0.0732  0.3151   965.1167  0.161419 -422.976771 -422.969702 -422.968758 -423.007749  29.460 -1830.744330 -1843.195363 -1853.864271 -1700.672382
73714    gdb_73715                OC12COCC3C1OC23       2.81170    1.956890    1.358900   1.4059   66.98 -0.2530  0.0605  0.3135   927.6188  0.137211 -458.891779 -458.885032 -458.884088 -458.922562  27.930 -1641.077852 -1651.953211 -1661.436127 -1523.998478
73715    gdb_73716                CC12CCCC3CC1C23       2.49769    1.790590    1.331130   0.1484   88.41 -0.2415  0.0885  0.3301  1077.8594  0.209093 -351.149123 -351.141381 -351.140437 -351.180625  32.715 -2211.563227 -2227.147413 -2240.188305 -2055.590217
73716    gdb_73717                CC12CCCC3OC1C23       2.65071    1.812670    1.364550   1.5598   81.06 -0.2215  0.0869  0.3084  1027.3100  0.184710 -387.070587 -387.063033 -387.062089 -387.101976  31.364 -2025.947947 -2039.872372 -2051.727272 -1883.018967
73717    gdb_73718                CC12CCOC3CC1C23       2.62962    1.814910    1.362850   1.3288   81.17 -0.2383  0.0892  0.3276  1025.4678  0.185216 -387.068142 -387.060667 -387.059722 -387.099484  31.155 -2024.413687 -2038.387685 -2050.241958 -1881.455215
73718    gdb_73719                CC12CCOC3CN1C23       2.70634    1.827890    1.388960   0.8920   77.37 -0.2328  0.0804  0.3132   997.9336  0.173178 -403.106258 -403.098763 -403.097819 -403.137758  30.545 -1899.727649 -1912.799917 -1924.061821 -1763.245697
73719    gdb_73720                CC12COCC3CC1C23       2.59535    1.859060    1.382440   1.4302   81.64 -0.2321  0.0927  0.3248  1017.0130  0.185007 -387.068545 -387.061036 -387.060092 -387.099873  31.148 -2024.666574 -2038.619236 -2050.474136 -1881.699316
73720    gdb_73721                CC12COCC3CC1N23       2.62207    1.915870    1.412470   0.5576   77.97 -0.2287  0.0873  0.3160   987.4681  0.173177 -403.112702 -403.105239 -403.104295 -403.144064  30.456 -1903.771317 -1916.863665 -1928.125569 -1767.202768
73721    gdb_73722                CC12COCC3CN1C23       2.66479    1.880310    1.406960   1.5643   77.92 -0.2281  0.0834  0.3115   989.3613  0.173061 -403.106997 -403.099515 -403.098571 -403.138384  30.501 -1900.191378 -1913.271803 -1924.533707 -1763.638517
73722    gdb_73723                CC12COCC3OC1C23       2.69929    1.891750    1.396340   2.5757   74.39 -0.2258  0.0792  0.3050   975.6370  0.160437 -422.982696 -422.975308 -422.974363 -423.014052  29.836 -1834.462321 -1846.713179 -1857.381459 -1704.627571
73723    gdb_73724                CC12OCCC3CC1C23       2.56030    1.894540    1.392630   1.3070   81.36 -0.2217  0.0864  0.3081  1015.8361  0.184782 -387.067922 -387.060351 -387.059407 -387.099400  31.354 -2024.275636 -2038.189393 -2050.044293 -1881.402504
73724    gdb_73725                CC12OCCC3OC1C23       2.71153    1.918560    1.427180   1.4987   74.05 -0.2127  0.0740  0.2867   966.4868  0.160428 -422.986663 -422.979312 -422.978368 -423.017953  29.995 -1836.951649 -1849.225725 -1859.894633 -1707.075484
73725    gdb_73726                CC12OCOC3CC1C23       2.67355    1.988680    1.437710   1.8312   73.74 -0.2455  0.0875  0.3330   954.4096  0.160906 -422.998490 -422.991240 -422.990295 -423.029670  29.704 -1844.373198 -1856.710652 -1867.378933 -1714.428007
73726    gdb_73727                OC12CCCC3CC1C23       2.51757    1.824680    1.347820   1.2251   80.99 -0.2381  0.0799  0.3180  1026.5057  0.185314 -387.073560 -387.066081 -387.065137 -387.104824  31.650 -2027.813531 -2041.785019 -2053.639919 -1884.806113
73727    gdb_73728                OC12CCCC3OC1C23       2.66703    1.847540    1.381400   0.8289   73.61 -0.2185  0.0715  0.2900   976.3829  0.161112 -422.993564 -422.986332 -422.985388 -423.024649  30.186 -1841.282088 -1853.630838 -1864.299746 -1711.277284
73728    gdb_73729                OC12CCOC3CC1C23       2.65489    1.848550    1.379980   1.9683   73.83 -0.2431  0.0731  0.3162   974.3121  0.161432 -422.991886 -422.984683 -422.983739 -423.022981  30.076 -1840.229128 -1852.596076 -1863.264984 -1710.230599
73729    gdb_73730                OC12COCC3CC1C23       2.61407    1.894550    1.399250   0.9125   74.22 -0.2313  0.0696  0.3009   966.8005  0.161318 -422.991176 -422.983966 -422.983022 -423.022222  30.028 -1839.783597 -1852.146152 -1862.815060 -1709.754320
73730    gdb_73731                OC12COCC3OC1C23       2.71402    1.929300    1.412580   1.2819   66.94 -0.2246  0.0590  0.2836   925.8234  0.136831 -458.904171 -458.897125 -458.896181 -458.935190  28.646 -1648.853944 -1659.541677 -1669.024593 -1531.922661
73731    gdb_73732             CC1=C(C#C)C(=N)OC1       2.07684    1.807930    0.978310   3.7873   84.09 -0.2357 -0.0432  0.1925  1162.5481  0.123252 -400.752195 -400.743595 -400.742651 -400.785395  31.778 -1678.235170 -1687.059829 -1695.949749 -1569.561906
73732    gdb_73733             CC1=C(C(=O)CC1)C#C       2.02536    1.768270    0.960740   4.0427   86.72 -0.2373 -0.0488  0.1886  1196.7767  0.134194 -384.713681 -384.704718 -384.703774 -384.747563  32.867 -1802.671460 -1812.157513 -1821.640429 -1688.048783
73733    gdb_73734             CC1=C(C(=O)NC1)C#C       2.03983    1.818460    0.973010   4.6332   82.20 -0.2391 -0.0408  0.1983  1164.9660  0.123081 -400.778267 -400.769275 -400.768330 -400.812217  32.520 -1694.595585 -1703.174260 -1712.063553 -1586.392953
73734    gdb_73735             CC1=C(C(=O)OC1)C#C       2.07504    1.814880    0.979940   5.1666   78.29 -0.2520 -0.0551  0.1970  1144.1222  0.111117 -420.654989 -420.646525 -420.645581 -420.688176  30.806 -1629.508469 -1637.529916 -1645.826840 -1527.564611
73735    gdb_73736             CC1=C(C#N)C(=N)OC1       2.08464    1.820200    0.983630   6.2365   77.80 -0.2627 -0.0665  0.1962  1136.2028  0.112964 -416.855869 -416.847634 -416.846689 -416.888897  29.680 -1594.687367 -1602.851886 -1611.148183 -1492.283545
73736    gdb_73737             CC1=C(C(=O)CC1)C#N       2.02813    1.782180    0.965470   6.7185   80.06 -0.2580 -0.0708  0.1871  1170.7500  0.123986 -400.818236 -400.809646 -400.808702 -400.851946  30.710 -1719.676492 -1728.507426 -1737.397346 -1611.323258
73737    gdb_73738             CC1=C(C(=O)NC1)C#N       2.04700    1.830180    0.978000   7.4948   75.70 -0.2641 -0.0645  0.1996  1138.9209  0.112930 -416.882373 -416.873813 -416.872869 -416.915941  30.317 -1611.318865 -1619.279444 -1627.576368 -1509.253899
73738    gdb_73739             CC1=C(C(=O)OC1)C#N       2.08189    1.825930    0.984690   6.8160   71.95 -0.2901 -0.0793  0.2108  1118.4808  0.100842 -436.757489 -436.749399 -436.748455 -436.790500  28.674 -1545.223970 -1552.590925 -1560.294853 -1449.547045
73739    gdb_73740             NC1=C(C#C)C(=N)OC1       2.16048    1.795920    0.987280   5.5349   81.41 -0.2081 -0.0199  0.1882  1128.5165  0.112634 -416.807934 -416.799536 -416.798592 -416.840697  31.788 -1564.607723 -1572.669958 -1580.966882 -1462.037612
73740    gdb_73741               C#CC1=C(CCC1=O)N       2.10818    1.763580    0.971780   6.2565   84.38 -0.2087 -0.0186  0.1902  1159.8479  0.123420 -400.776476 -400.767347 -400.766403 -400.810789  33.047 -1693.471716 -1701.964423 -1710.854343 -1585.496870
73741    gdb_73742               C#CC1=C(CNC1=O)N       2.12612    1.803320    0.983210   6.2215   79.55 -0.2089 -0.0188  0.1900  1129.8582  0.112734 -416.834376 -416.825767 -416.824822 -416.867309  32.378 -1581.200316 -1589.130147 -1597.426443 -1478.736881
73742    gdb_73743               C#CC1=C(COC1=O)N       2.16356    1.802350    0.989620   7.0167   75.52 -0.2211 -0.0287  0.1923  1109.0585  0.100385 -436.713012 -436.704650 -436.703706 -436.745840  30.978 -1517.314252 -1524.510525 -1532.214453 -1421.522493
73743    gdb_73744             NC1=C(C#N)C(=N)OC1       2.16611    1.811820    0.992880   7.6945   74.98 -0.2338 -0.0378  0.1960  1101.6497  0.102168 -432.914393 -432.906142 -432.905197 -432.947344  29.864 -1482.807532 -1490.072831 -1497.776132 -1386.732767
73744    gdb_73745             C1CC(=O)C(=C1N)C#N       2.10889    1.779610    0.976770   8.1891   77.59 -0.2405 -0.0388  0.2016  1133.5721  0.113796 -416.883047 -416.874637 -416.873693 -416.916394  30.480 -1611.741806 -1619.796512 -1628.093436 -1509.538160
73745    gdb_73746           C1C(=C(C(=O)O1)C#N)N       2.16740    1.817960    0.994900   8.4666   69.17 -0.2531 -0.0484  0.2047  1082.7350  0.090161 -452.818480 -452.810401 -452.809457 -452.851367  28.771 -1434.892200 -1441.376878 -1448.487810 -1345.514838
73746    gdb_73747              CC1=C(C#C)C2CC1C2       2.61211    1.495590    1.119900   1.0636   92.61 -0.2045 -0.0153  0.1893  1145.6034  0.159295 -348.706982 -348.698766 -348.697822 -348.739476  32.436 -1934.801010 -1946.533546 -1957.202454 -1806.192413
73747    gdb_73748              CC1=C(C#C)C2CC1O2       2.64972    1.506680    1.121180   1.8667   84.73 -0.2168 -0.0280  0.1888  1111.2070  0.135000 -384.622249 -384.614178 -384.613233 -384.654746  31.142 -1745.297057 -1755.342848 -1764.825137 -1629.805280
73748    gdb_73749              CC1=C(C#N)C2CC1C2       2.62548    1.503510    1.126910   4.8606   85.57 -0.2365 -0.0385  0.1980  1117.2882  0.149296 -364.813946 -364.806145 -364.805201 -364.846257  30.123 -1853.317711 -1864.421483 -1874.497395 -1730.971654
73749    gdb_73750              CC1=C(C#N)C2CC1N2       2.64753    1.511760    1.129300   5.2021   81.86 -0.2448 -0.0438  0.2010  1098.9311  0.137741 -380.845304 -380.837594 -380.836650 -380.877594  29.420 -1724.390967 -1734.662662 -1744.145578 -1608.409106
73750    gdb_73751              CC1=C(C#N)C2CC1O2       2.66319    1.513520    1.127410   4.4747   77.84 -0.2493 -0.0521  0.1972  1083.6182  0.124914 -400.727566 -400.719903 -400.718958 -400.759870  28.869 -1662.780251 -1672.192886 -1681.082178 -1553.544739
73751    gdb_73752              CC1=C(C#C)C2CC2C1       2.45083    1.544260    1.030670   0.8902   91.79 -0.2112 -0.0126  0.1986  1186.3246  0.158694 -348.736543 -348.727982 -348.727038 -348.769362  33.412 -1953.350803 -1964.866848 -1975.535756 -1824.946147
73752    gdb_73753              CC1=C(C#C)C2NC2C1       2.49041    1.547800    1.031960   1.6393   88.50 -0.2157 -0.0162  0.1995  1166.5327  0.147294 -364.775566 -364.767150 -364.766206 -364.808302  32.582 -1829.233916 -1839.951769 -1850.027681 -1707.154550
73753    gdb_73754              CC1=C(C#C)C2OC2C1       2.51903    1.550350    1.034890   2.1107   84.25 -0.2237 -0.0265  0.1972  1146.8307  0.134468 -384.658964 -384.650637 -384.649693 -384.691671  31.854 -1768.336050 -1778.221199 -1787.704115 -1652.976050
73754    gdb_73755              CC1=C(C#N)C2CC2C1       2.47119    1.549230    1.036250   4.6367   85.01 -0.2412 -0.0355  0.2057  1158.6753  0.148643 -364.843460 -364.835312 -364.834367 -364.876073  31.145 -1871.838012 -1882.724038 -1892.799322 -1749.681462
73755    gdb_73756              CC1=C(C#N)C2CN2C1       2.53779    1.552910    1.044670   3.7076   81.52 -0.2379 -0.0448  0.1931  1132.7061  0.136866 -380.877509 -380.869482 -380.868538 -380.910083  30.203 -1744.599894 -1754.672669 -1764.155585 -1628.796246
73756    gdb_73757              CC1=C(C#N)C2NC2C1       2.51147    1.553190    1.037980   4.9718   81.71 -0.2469 -0.0393  0.2077  1138.5314  0.137182 -380.882304 -380.874288 -380.873344 -380.914859  30.340 -1747.608800 -1757.688477 -1767.171393 -1631.793229
73757    gdb_73758              CC1=C(C#N)C2OC2C1       2.54237    1.555030    1.040910   4.8653   77.52 -0.2575 -0.0501  0.2074  1118.9660  0.124308 -400.764683 -400.756743 -400.755799 -400.797230  29.632 -1686.071502 -1695.310317 -1704.200237 -1576.988475
73758    gdb_73759           CC1=C(C)C(=O)C(=N)N1       2.32852    1.651180    0.978600   6.4997   81.11 -0.2210 -0.0691  0.1518  1179.9798  0.134928 -418.058953 -418.049621 -418.048677 -418.093479  33.269 -1721.781785 -1731.035032 -1740.517948 -1606.947010
73759    gdb_73760           CC1=C(C(=O)C(=O)C1)C       2.32537    1.583130    0.958500   5.5698   78.97 -0.2270 -0.0848  0.1422  1196.9668  0.133882 -421.888078 -421.878873 -421.877929 -421.922746  32.586 -1775.431294 -1784.764863 -1794.247779 -1661.045816
73760    gdb_73761             CC1=C(NC(=O)C1=O)C       2.32685    1.649100    0.976750   6.3354   75.24 -0.2324 -0.0838  0.1486  1162.9288  0.122628 -437.957992 -437.948693 -437.947749 -437.992754  32.476 -1670.698787 -1679.084190 -1687.974110 -1562.749669
73761    gdb_73762             CC1=C(CC(=O)C1=O)N       2.37591    1.610060    0.971360   7.8793   78.09 -0.2158 -0.0613  0.1546  1155.5568  0.123105 -437.950619 -437.941409 -437.940465 -437.984891  32.718 -1666.072163 -1674.513414 -1683.403334 -1557.815565
73762    gdb_73763            CC1=C(C)C(=O)C2CC12       2.10507    1.896170    1.093410   3.7550   83.78 -0.2305 -0.0384  0.1920  1134.3671  0.158658 -385.930135 -385.921250 -385.920306 -385.964015  32.962 -1938.155673 -1949.467778 -1960.136686 -1810.160780
73763    gdb_73764            CC1=C(C)C(=O)C2NC12       2.12732    1.908300    1.096050   3.9399   80.26 -0.2290 -0.0462  0.1828  1115.0905  0.147070 -401.963388 -401.954568 -401.953624 -401.997388  32.260 -1810.418058 -1820.881771 -1830.957683 -1688.875840
73764    gdb_73765            CC1=C(C)C(=O)C2OC12       2.14541    1.913010    1.099110   3.7134   75.95 -0.2396 -0.0604  0.1792  1096.7832  0.134321 -421.842346 -421.833634 -421.832690 -421.876074  31.560 -1746.734052 -1756.376983 -1765.859899 -1631.758716
73765    gdb_73766            CC1=C(C)C(=O)N2CC12       2.18829    1.921850    1.109150   4.6429   80.09 -0.2432 -0.0407  0.2025  1103.5454  0.147055 -401.977147 -401.968431 -401.967487 -402.010788  31.932 -1819.051955 -1829.580928 -1839.656840 -1697.284461
73766    gdb_73767              CC1=C(N)C2CC2C1=O       2.10998    1.953730    1.106200   5.5359   81.67 -0.2068 -0.0167  0.1901  1098.1850  0.148245 -401.987928 -401.979356 -401.978412 -402.020911  32.740 -1825.817129 -1836.436464 -1846.512376 -1703.636734
73767    gdb_73768              CC1=C(N)C2CN2C1=O       2.20288    1.971850    1.124160   6.2916   77.72 -0.2163 -0.0205  0.1958  1066.6551  0.136494 -418.033157 -418.024691 -418.023746 -418.066073  31.876 -1705.594562 -1715.391233 -1724.873521 -1589.749498
73768    gdb_73769              CC1=C(N)C2NC2C1=O       2.12989    1.968300    1.107510   5.5331   78.34 -0.2115 -0.0248  0.1867  1079.4716  0.136737 -418.020942 -418.012492 -418.011548 -418.053891  31.941 -1697.929540 -1707.736251 -1717.219167 -1582.105184
73769    gdb_73770              CC1=C(N)C2OC2C1=O       2.14889    1.974050    1.110940   5.4306   74.16 -0.2176 -0.0386  0.1790  1060.7429  0.123929 -437.900331 -437.891954 -437.891010 -437.933173  31.315 -1634.515990 -1643.479956 -1652.369876 -1525.362055
73770    gdb_73771             CC1=C(C(=O)CC1=O)C       2.36060    1.596210    0.969300   2.4023   79.22 -0.2422 -0.0797  0.1625  1179.0783  0.133687 -421.904227 -421.894789 -421.893845 -421.941642  32.621 -1785.564937 -1794.752296 -1804.235212 -1672.903226
73771    gdb_73772             CC1=C(C)C(=O)NC1=N       2.36563    1.660700    0.987530   1.0655   80.67 -0.2586 -0.0654  0.1932  1164.3211  0.135664 -418.087895 -418.078677 -418.077733 -418.122447  32.813 -1739.943150 -1749.267934 -1758.750850 -1625.124691
73772    gdb_73773             CC1=C(C(=O)NC1=O)C       2.36450    1.664730    0.988760   2.1133   74.35 -0.2616 -0.0791  0.1825  1145.2695  0.123402 -437.986708 -437.977632 -437.976687 -438.021266  31.849 -1688.718335 -1697.243673 -1706.132965 -1580.641205
73773    gdb_73774             CC1=C(C)C(=O)OC1=N       2.34836    1.715450    1.003500   3.0068   76.69 -0.2750 -0.0778  0.1972  1137.6201  0.123417 -437.967279 -437.958465 -437.957521 -438.001257  31.279 -1676.526463 -1685.216208 -1694.106128 -1568.085378
73774    gdb_73775             CC1=C(N)C(=N)NC1=O       2.43871    1.674470    0.999490   2.7401   78.18 -0.2165 -0.0517  0.1648  1129.0406  0.124966 -434.145257 -434.136257 -434.135312 -434.179115  32.795 -1627.334150 -1635.906550 -1644.795843 -1518.457573
73775    gdb_73776             CC1=C(N)C(=N)OC1=O       2.42094    1.728440    1.015010   4.5282   74.30 -0.2339 -0.0618  0.1720  1102.8971  0.112629 -454.025601 -454.016882 -454.015937 -454.059351  31.364 -1564.519872 -1572.380049 -1580.676346 -1462.313088
73776    gdb_73777             CC1=C(C(=O)CC1=O)N       2.43008    1.613520    0.981660   3.8522   78.11 -0.2326 -0.0677  0.1648  1142.7016  0.123414 -437.965182 -437.956184 -437.955240 -437.999092  32.429 -1675.210577 -1683.784860 -1692.674780 -1566.726821
73777    gdb_73778             CC1=C(N)C(=O)NC1=N       2.43035    1.675430    0.998590   1.3113   78.89 -0.2152 -0.0533  0.1619  1129.9943  0.125080 -434.142516 -434.133612 -434.132667 -434.176246  32.668 -1625.614148 -1634.246789 -1643.136082 -1516.657250
73778    gdb_73779             CC1=C(C(=O)NC1=O)N       2.44309    1.675980    1.000550   3.2893   72.37 -0.2252 -0.0649  0.1602  1110.0581  0.112700 -454.044000 -454.035143 -454.034199 -454.077751  31.871 -1576.065410 -1583.838991 -1592.135915 -1473.859254
73779    gdb_73780             CC1=C(N)C(=O)OC1=N       2.41209    1.731160    1.014660   3.6619   75.07 -0.2307 -0.0649  0.1658  1103.4857  0.112728 -454.021785 -454.013201 -454.012257 -454.055524  31.193 -1562.125297 -1570.070189 -1578.367113 -1459.911611
73780    gdb_73781           C1C(=O)C(=C(C1=O)N)N       2.50950    1.620740    0.992810   3.4975   77.37 -0.2107 -0.0622  0.1485  1108.4740  0.113712 -454.017878 -454.009619 -454.008675 -454.050505  31.327 -1559.673620 -1567.822451 -1576.119375 -1456.762144
73781    gdb_73782             NC1=C(N)C(=O)NC1=N       2.49532    1.684600    1.008680   1.3647   76.34 -0.1946 -0.0507  0.1439  1096.9732  0.114619 -450.192293 -450.183686 -450.182742 -450.225413  32.090 -1508.245492 -1516.175323 -1524.472247 -1405.283188
73782    gdb_73783           C1(=C(C(=O)NC1=O)N)N       2.50234    1.686640    1.010180   2.5222   70.37 -0.2025 -0.0642  0.1383  1077.5341  0.102350 -470.091758 -470.083334 -470.082390 -470.124627  31.189 -1457.429813 -1464.585926 -1472.289854 -1361.047568
73783    gdb_73784             NC1=C(N)C(=O)OC1=N       2.47424    1.742030    1.024920   3.5923   72.79 -0.2108 -0.0609  0.1499  1070.5060  0.102605 -470.072096 -470.064041 -470.063097 -470.104397  30.448 -1445.091731 -1452.479395 -1460.183323 -1348.353061
73784    gdb_73785              CC1=C(C(=O)CCC1)C       2.03417    1.731850    0.978710   3.6679   87.77 -0.2316 -0.0390  0.1926  1243.9315  0.182416 -387.149923 -387.140535 -387.139591 -387.184210  34.927 -2075.732001 -2088.505574 -2100.360474 -1934.621542
73785    gdb_73786                CC1=C(NCCC1=O)C       2.10817    1.757470    0.997000   5.1613   85.50 -0.2022 -0.0222  0.1801  1206.1694  0.171280 -403.203212 -403.193824 -403.192880 -403.237631  34.609 -1960.567157 -1972.451550 -1983.713454 -1825.916903
73786    gdb_73787              CC1=C(C(=O)CNC1)C       2.04904    1.757580    0.988130   3.4083   83.84 -0.2117 -0.0435  0.1682  1215.2396  0.170942 -403.185154 -403.175666 -403.174722 -403.220273  34.419 -1949.235599 -1961.057241 -1972.319145 -1815.024602
73787    gdb_73788              CC1=C(C(=O)COC1)C       2.06740    1.783500    0.995960   3.5685   80.75 -0.2309 -0.0483  0.1826  1192.3304  0.158015 -423.062739 -423.053425 -423.052481 -423.097252  33.558 -1884.690024 -1895.732299 -1906.401207 -1756.836320
73788    gdb_73789              CC1=C(C(=O)NCC1)C       2.11341    1.743420    0.994850   4.0278   83.73 -0.2355 -0.0228  0.2127  1210.3819  0.171511 -403.214685 -403.205297 -403.204353 -403.249299  34.378 -1967.766568 -1979.650960 -1990.912865 -1833.238678
73789    gdb_73790              CC1=C(C(=O)OCC1)C       2.16299    1.747130    1.013500   4.8925   79.99 -0.2537 -0.0328  0.2208  1181.7978  0.158982 -423.089180 -423.080090 -423.079146 -423.123227  33.198 -1901.281989 -1912.464827 -1923.133735 -1773.135866
73790    gdb_73791                CC1=C(CCCC1=O)N       2.05307    1.776530    0.991420   5.3251   85.79 -0.2076 -0.0155  0.1920  1204.3272  0.172062 -403.210399 -403.201372 -403.200427 -403.243781  34.696 -1965.077064 -1977.187988 -1988.449264 -1829.776083
73791    gdb_73792                CC1=C(CCNC1=O)N       2.13895    1.786590    1.007940   5.1699   81.44 -0.2050 -0.0024  0.2026  1170.4157  0.161234 -419.272058 -419.263158 -419.262213 -419.305274  34.021 -1855.164470 -1866.465907 -1877.134188 -1726.136697
73792    gdb_73793                CC1=C(N)CCOC1=N       2.18153    1.784540    1.019500   4.7183   83.70 -0.1996 -0.0015  0.1981  1164.2380  0.160731 -419.244186 -419.235312 -419.234368 -419.277559  33.828 -1837.674539 -1848.992292 -1859.661200 -1708.745285
73793    gdb_73794                CC1=C(CCOC1=O)N       2.18467    1.794660    1.024880   6.4123   77.59 -0.2159 -0.0133  0.2026  1142.4866  0.148442 -439.147614 -439.138841 -439.137896 -439.180878  33.003 -1789.345679 -1799.838257 -1809.913541 -1667.085590
73794    gdb_73795                CC1=C(CNCC1=O)N       2.07852    1.811100    1.002070   5.3796   82.40 -0.2094 -0.0176  0.1917  1175.4860  0.160604 -419.243426 -419.234489 -419.233545 -419.276738  34.013 -1837.197632 -1848.475852 -1859.144760 -1708.230100
73795    gdb_73796                CC1=C(COCC1=O)N       2.08441    1.830560    1.008710   5.2329   78.70 -0.2155 -0.0246  0.1909  1153.6068  0.147794 -439.121751 -439.112862 -439.111918 -439.155088  33.298 -1773.116413 -1783.536200 -1793.612112 -1650.902133
73796    gdb_73797             CC1=C(C(CC1)(C)C)C       2.21705    1.421100    1.091670   0.1826   95.89 -0.2155  0.0383  0.2537  1295.2734  0.227355 -352.395868 -352.385275 -352.384331 -352.430563  40.455 -2366.055315 -2381.627578 -2395.854462 -2198.714980
73797    gdb_73798             CC1=C(C(OC1)(C)C)C       2.27590    1.452330    1.118770   1.7133   89.20 -0.2188  0.0304  0.2493  1244.9170  0.202739 -388.322374 -388.311754 -388.310809 -388.357571  39.243 -2183.603936 -2197.381523 -2210.421788 -2029.693548
73798    gdb_73799             CC1=C(C)C(C)(O)CC1       2.26826    1.431400    1.094920   1.4476   88.70 -0.2219  0.0340  0.2559  1250.7950  0.203636 -388.325093 -388.314683 -388.313739 -388.359686  39.386 -2185.310133 -2199.219497 -2212.260389 -2031.020730
73799    gdb_73800              CC1=C(C)C(CC1)C#C       2.69626    1.259630    0.921980   0.8644   92.48 -0.2241  0.0292  0.2533  1323.0408  0.180946 -349.952451 -349.942639 -349.941695 -349.986829  36.775 -2088.492397 -2101.000533 -2112.855433 -1947.695065
73800    gdb_73801              CC1=C(C)C(CC1)C#N       2.36146    1.347190    1.031090   4.2155   86.48 -0.2417  0.0104  0.2521  1245.7031  0.170853 -366.061546 -366.052085 -366.051141 -366.095913  34.583 -2008.346320 -2020.185532 -2031.447436 -1873.919459
73801    gdb_73802              CC1=C(C)C(NC1)C#N       2.43676    1.356960    1.036220   3.5332   83.12 -0.2342  0.0063  0.2405  1219.9683  0.159274 -382.098436 -382.089011 -382.088067 -382.132731  34.106 -1882.890955 -1893.863578 -1904.532486 -1754.796288
73802    gdb_73803              CC1=C(C)C(OC1)C#C       2.52932    1.341530    1.009840   2.1193   84.93 -0.2327  0.0184  0.2512  1238.9881  0.156615 -385.868978 -385.859261 -385.858317 -385.903663  35.255 -1899.779105 -1910.569122 -1921.238030 -1772.289356
73803    gdb_73804              CC1=C(C)C(OC1)C#N       2.52352    1.355040    1.019020   4.7845   79.56 -0.2511  0.0000  0.2511  1209.3944  0.146381 -401.976334 -401.966985 -401.966041 -402.010768  33.203 -1818.541790 -1828.673550 -1838.749462 -1697.271910
73804    gdb_73805              CC1=C(C)C(CC1)C=O       2.43649    1.300780    0.966810   2.9314   87.18 -0.2237 -0.0223  0.2014  1292.0754  0.180923 -387.131645 -387.121781 -387.120837 -387.166856  35.573 -2064.262392 -2076.737270 -2088.592170 -1923.731751
73805    gdb_73806              CC1=C(C)C(OC1)C=O       2.39869    1.377440    1.057950   3.6658   79.85 -0.2235 -0.0244  0.1991  1209.8314  0.156644 -423.046923 -423.037325 -423.036381 -423.081797  33.938 -1874.765341 -1885.629404 -1896.298313 -1747.138168
73806    gdb_73807              CC1=C(N(CC1)C=O)C       2.77511    1.334490    0.926030   3.6843   87.21 -0.1990  0.0072  0.2062  1275.7667  0.170613 -403.202149 -403.192638 -403.191694 -403.236689  34.375 -1959.900115 -1971.707324 -1982.969228 -1825.325790
73807    gdb_73808             CC1=C(C)C2(C)CC1C2       2.33559    1.656070    1.161100   0.1980   92.50 -0.2007  0.0324  0.2331  1184.0505  0.205076 -351.147552 -351.138209 -351.137265 -351.180826  36.549 -2210.577410 -2225.156954 -2238.197846 -2055.716346
73808    gdb_73809             CC1=C(C)C2(C)CC1O2       2.39730    1.679910    1.177050   1.8267   84.77 -0.2121  0.0198  0.2319  1143.0770  0.180765 -387.068267 -387.059037 -387.058092 -387.101565  35.348 -2024.492126 -2037.364846 -2049.219118 -1882.761061
73809    gdb_73810             CC1=C(C)C2(O)CC1C2       2.36316    1.680070    1.175510   1.4575   85.02 -0.2066  0.0275  0.2342  1132.9912  0.181444 -387.074450 -387.065305 -387.064360 -387.107630  35.444 -2028.372014 -2041.298072 -2053.152345 -1886.566903
73810    gdb_73811             CC1=C(C)C2(C)CC2C1       2.34364    1.563970    1.097070   0.1842   92.80 -0.2073  0.0348  0.2422  1226.3513  0.204995 -351.177301 -351.167706 -351.166762 -351.210878  37.191 -2229.245175 -2243.666587 -2256.707479 -2074.574247
73811    gdb_73812             CC1=C(C)C2(C)NC2C1       2.38764    1.579820    1.093780   1.4435   89.31 -0.2134  0.0302  0.2436  1207.0279  0.193524 -367.218348 -367.208885 -367.207941 -367.251850  36.420 -2106.398366 -2120.013429 -2132.461325 -1958.057748
73812    gdb_73813             CC1=C(C)C2(C)OC2C1       2.41755    1.593330    1.090580   1.8891   85.17 -0.2215  0.0181  0.2395  1189.7148  0.180642 -387.104464 -387.095047 -387.094103 -387.137984  35.827 -2047.206069 -2059.961445 -2071.816345 -1905.614311
73813    gdb_73814             CC1=C(C)C2(O)CC2C1       2.38442    1.582270    1.102960   1.2928   85.40 -0.2114  0.0305  0.2419  1178.7199  0.181221 -387.100706 -387.091338 -387.090394 -387.134090  36.143 -2044.847891 -2057.634014 -2069.488914 -1903.170791
73814    gdb_73815             CC1=C(C2(CC1)CC2)C       2.57103    1.428250    1.022840   0.2160   94.33 -0.2042  0.0370  0.2412  1267.4218  0.205518 -351.174364 -351.164866 -351.163922 -351.208289  36.605 -2227.402181 -2241.884462 -2254.925354 -2072.949626
73815    gdb_73816             CC1=C(C2(CC2)OC1)C       2.67681    1.461600    1.042970   1.7584   87.96 -0.2015  0.0274  0.2290  1216.8905  0.180781 -387.095249 -387.085794 -387.084850 -387.129498  35.402 -2041.423574 -2054.155104 -2066.010004 -1900.289270
73816    gdb_73817             CC1=C(C)C2(CN2)CC1       2.59534    1.445120    1.027720   1.7910   90.89 -0.2111  0.0263  0.2375  1241.1147  0.194335 -367.217764 -367.208395 -367.207451 -367.251695  35.679 -2106.031901 -2119.705949 -2132.153845 -1957.960484
73817    gdb_73818             CC1=C(C)C2(CO2)CC1       2.64179    1.445450    1.022800   1.9618   86.88 -0.2222  0.0220  0.2442  1225.5551  0.181497 -387.102903 -387.093558 -387.092613 -387.137075  34.983 -2046.226528 -2059.027084 -2070.881356 -1905.043905
73818    gdb_73819             CC1=C(C)C2C3CC2C13       2.97577    1.506640    1.148980   0.2500   89.69 -0.1995  0.0229  0.2225  1149.7463  0.182996 -349.915832 -349.907695 -349.906751 -349.948086  32.380 -2065.513644 -2079.072859 -2090.927759 -1923.383483
73819    gdb_73820             CC1=C(C)C2C3CN2C13       2.99898    1.544590    1.171460   1.6913   85.96 -0.2038  0.0100  0.2139  1119.2978  0.171396 -365.945062 -365.937013 -365.936069 -365.977297  31.621 -1935.251561 -1947.976816 -1959.238720 -1799.486852
73820    gdb_73821             CC1=C(C)C2C3OC2C13       3.04787    1.496210    1.139470   2.2304   81.40 -0.2127  0.0090  0.2216  1114.1209  0.158351 -385.825418 -385.817398 -385.816454 -385.857660  31.392 -1872.444813 -1884.299713 -1894.968621 -1743.422060
73821    gdb_73822             CC1=C(C)C2CC(C1)O2       2.48479    1.659730    1.188390   1.7354   84.49 -0.2194  0.0185  0.2379  1126.3276  0.183068 -387.090836 -387.082341 -387.081397 -387.123544  33.219 -2038.654377 -2051.988315 -2063.843216 -1896.553081
73822    gdb_73823             CC1=C(C)C2CC(C2)C1       2.42480    1.632620    1.172350   0.0288   92.09 -0.2118  0.0328  0.2446  1169.8270  0.207223 -351.169571 -351.160913 -351.159968 -351.202323  34.566 -2224.394531 -2239.403918 -2252.444183 -2069.205907
73823    gdb_73824              CC1=C(C)C2CC1C2=O       2.25150    1.542970    1.343690   2.7075   83.19 -0.2240  0.0089  0.2329  1092.9737  0.158519 -385.896869 -385.888263 -385.887319 -385.929952  32.564 -1917.280958 -1928.768138 -1939.437046 -1788.785941
73824    gdb_73825              CC1=C(C)C2NC1C2=O       2.24330    1.560820    1.368950   3.5342   79.42 -0.2252  0.0073  0.2325  1068.3207  0.147162 -401.934578 -401.926064 -401.925120 -401.967659  31.820 -1792.339524 -1802.995254 -1813.071166 -1670.220625
73825    gdb_73826              CC1=C(C)C2OC1C2=O       2.31900    1.535600    1.326330   2.8738   75.85 -0.2410  0.0023  0.2433  1066.6044  0.134258 -421.812547 -421.804051 -421.803106 -421.845729  31.273 -1728.034912 -1737.813384 -1747.295673 -1612.716955
73826    gdb_73827              CC1=C(C)C2CC1C=C2       2.36617    1.773660    1.339630   0.3016   88.02 -0.2032  0.0085  0.2118  1073.7821  0.183724 -349.961981 -349.953801 -349.952857 -349.994169  32.848 -2094.472557 -2108.004789 -2119.859689 -1952.300981
73827    gdb_73828              CC1=C(C)C2OC1C=C2       2.41185    1.806090    1.358800   1.9207   80.00 -0.2048 -0.0061  0.1987  1033.8586  0.159132 -385.875986 -385.867897 -385.866953 -385.908216  31.724 -1904.176688 -1915.988290 -1926.657198 -1775.146405
73828    gdb_73829             CC1=C(C)C2CC2(C)C1       2.59960    1.355340    1.030400   0.1035   93.19 -0.2067  0.0340  0.2408  1288.9554  0.204884 -351.178000 -351.168396 -351.167452 -351.211634  37.190 -2229.683804 -2244.099568 -2257.140460 -2075.048644
73829    gdb_73830             CC1=C(C)C2CC2(O)C1       2.64889    1.360680    1.030780   1.5084   85.73 -0.2089  0.0289  0.2378  1237.7767  0.181208 -387.100647 -387.091358 -387.090414 -387.133976  36.054 -2044.810868 -2057.646564 -2069.501464 -1903.099255
73830    gdb_73831             CC1=C(C)C2NC2(C)C1       2.66059    1.361220    1.029760   1.4153   89.73 -0.2120  0.0282  0.2402  1270.0874  0.193444 -367.218932 -367.209439 -367.208495 -367.252531  36.428 -2106.764831 -2120.361069 -2132.808965 -1958.485082
73831    gdb_73832             CC1=C(C)C2OC2(C)C1       2.71261    1.364120    1.028280   1.8669   85.49 -0.2217  0.0163  0.2380  1253.4999  0.180529 -387.104883 -387.095406 -387.094462 -387.138553  35.875 -2047.468996 -2060.186721 -2072.041621 -1905.971364
73832    gdb_73833               CC1=C(C)C2CC2CC1       2.28846    1.604890    1.074080   0.1253   92.79 -0.2065  0.0336  0.2401  1226.6434  0.206910 -351.174062 -351.164980 -351.164036 -351.207377  35.613 -2227.212674 -2241.955998 -2254.996890 -2072.377338
73833    gdb_73834               CC1=C(C)C2CC2OC1       2.34694    1.654690    1.097540   1.3016   85.55 -0.2103  0.0260  0.2363  1172.1119  0.182438 -387.087174 -387.078237 -387.077293 -387.120502  34.308 -2036.356439 -2049.413019 -2061.267919 -1894.644199
73834    gdb_73835               CC1=C(C)C2NC2CC1       2.33330    1.615220    1.081630   1.2476   89.39 -0.2103  0.0278  0.2381  1202.7535  0.195482 -367.216367 -367.207407 -367.206463 -367.249630  34.804 -2105.155271 -2119.085970 -2131.533866 -1956.664678
73835    gdb_73836               CC1=C(C)C2OC2CC1       2.35918    1.626280    1.088590   1.8017   85.33 -0.2205  0.0147  0.2353  1180.6257  0.182669 -387.101226 -387.092341 -387.091397 -387.134484  34.075 -2045.174195 -2058.263405 -2070.118306 -1903.418030
73836    gdb_73837             CC1=C(C)C2CC3C1N23       2.60073    1.769130    1.265670   1.8955   84.22 -0.2017  0.0171  0.2188  1065.8778  0.171812 -365.987153 -365.979055 -365.978111 -366.019431  31.724 -1961.664043 -1974.358550 -1985.620454 -1825.926316
73837    gdb_73838             CC1=C(C)C2CC3C2C13       2.55800    1.748800    1.258630   0.1184   88.30 -0.2015  0.0313  0.2328  1087.4577  0.183316 -349.941877 -349.933699 -349.932755 -349.974151  32.639 -2081.857116 -2095.390603 -2107.245503 -1939.739506
73838    gdb_73839             CC1=C(C)C2OC3C2C13       2.61996    1.790170    1.287890   1.4931   81.00 -0.2128  0.0135  0.2263  1039.8159  0.158895 -385.856873 -385.848863 -385.847919 -385.889118  31.386 -1892.183108 -1904.044284 -1914.713192 -1763.162238
73839    gdb_73840               CC1=C(C)C2CC1CO2       2.32829    1.746350    1.327890   1.6163   84.07 -0.2211  0.0245  0.2457  1079.6989  0.183783 -387.105603 -387.097276 -387.096332 -387.138086  32.687 -2047.920802 -2061.360162 -2073.215062 -1905.678317
73840    gdb_73841               CC1=C(C)C2CCC1C2       2.25210    1.720360    1.308720   0.1957   91.13 -0.2111  0.0374  0.2485  1124.9112  0.207956 -351.187470 -351.178929 -351.177985 -351.220053  34.131 -2235.626314 -2250.709121 -2263.750013 -2080.331642
73841    gdb_73842               CC1=C(C)C2CCC1O2       2.31151    1.748500    1.320790   1.7646   83.55 -0.2212  0.0278  0.2490  1085.1264  0.183800 -387.109497 -387.101094 -387.100149 -387.142114  32.766 -2050.364322 -2063.755992 -2075.610264 -1908.205923
73842    gdb_73843               CC1=C(C)C2OCC1O2       2.38306    1.787230    1.347130   2.0992   76.35 -0.2268  0.0153  0.2421  1037.5167  0.159654 -423.030308 -423.022147 -423.021203 -423.062781  31.260 -1864.339279 -1876.105073 -1886.773981 -1735.205457
73843    gdb_73844               CC1=C(C)C2CCC2C1       2.44643    1.533680    1.089500   0.1690   92.51 -0.2152  0.0366  0.2518  1221.9423  0.206443 -351.177084 -351.168028 -351.167084 -351.210585  35.072 -2229.109006 -2243.868645 -2256.909537 -2074.390387
73844    gdb_73845               CC1=C(C)C2COC2C1       2.52862    1.544960    1.099940   1.8167   85.47 -0.2241  0.0285  0.2526  1176.3811  0.182701 -387.100442 -387.091671 -387.090727 -387.133707  33.325 -2044.682228 -2057.842974 -2069.697874 -1902.930455
73845    gdb_73846               CC1=C(C)C2OCC2C1       2.51518    1.562120    1.102880   1.8801   85.04 -0.2271  0.0238  0.2509  1173.9322  0.182784 -387.099742 -387.090933 -387.089988 -387.133135  33.328 -2044.242972 -2057.379873 -2069.234145 -1902.571520
73846    gdb_73847               CC1=C(C=CC=CC1)C       2.31660    1.645500    1.056210   0.6146   95.49 -0.2053 -0.0236  0.1817  1199.8643  0.182997 -349.986146 -349.977121 -349.976176 -350.019640  34.567 -2109.636312 -2122.638299 -2134.492571 -1968.284262
73847    gdb_73848               CC1=C(C=CCC=C1)C       2.45179    1.579760    1.034360   0.2189   95.82 -0.2029 -0.0210  0.1819  1213.7910  0.182577 -349.984335 -349.975259 -349.974315 -350.017902  34.768 -2108.499893 -2121.469877 -2133.324777 -1967.193652
73848    gdb_73849                CC1=C(C=CCCC1)C       2.28581    1.481600    0.964340   0.4604   97.35 -0.2005 -0.0051  0.1954  1309.6090  0.206568 -351.182179 -351.172666 -351.171722 -351.216370  36.276 -2232.306164 -2246.779032 -2259.819924 -2078.020526
73849    gdb_73850                CC1=C(C=CCOC1)C       2.37043    1.527180    0.991770   1.0524   90.57 -0.2067 -0.0143  0.1925  1248.3453  0.182285 -387.098624 -387.089350 -387.088405 -387.132569  34.787 -2043.541417 -2056.386526 -2068.240799 -1902.216350
73850    gdb_73851              CC1=C(C)CC(=N)OC1       2.59998    1.372000    0.958060   3.4991   84.07 -0.2374  0.0135  0.2508  1263.8986  0.170557 -403.180800 -403.171443 -403.170499 -403.215170  34.412 -1946.503425 -1958.407271 -1969.669175 -1811.822423
73851    gdb_73852              CC1=C(CC(=O)CC1)C       2.55084    1.315170    0.922620   3.0423   86.44 -0.2296 -0.0083  0.2212  1308.6262  0.181640 -387.141719 -387.132202 -387.131258 -387.176238  35.307 -2070.583917 -2083.276542 -2095.131442 -1929.619040
73852    gdb_73853              CC1=C(CNC(=O)C1)C       2.68848    1.308230    0.899360   3.9742   83.47 -0.2351  0.0198  0.2548  1302.4601  0.170939 -403.211245 -403.201663 -403.200719 -403.246538  34.633 -1965.607937 -1977.370593 -1988.632497 -1831.506126
73853    gdb_73854              CC1=C(COC(=O)C1)C       2.66090    1.347760    0.936290   4.6755   79.16 -0.2412  0.0095  0.2507  1257.8453  0.158239 -423.082878 -423.073587 -423.072643 -423.117573  33.553 -1897.327427 -1908.384136 -1919.053044 -1769.587930
73854    gdb_73855              CC1=C(NC(=O)CC1)C       2.66338    1.350100    0.930060   3.5278   84.48 -0.2051  0.0054  0.2105  1275.9027  0.171213 -403.218389 -403.209112 -403.208168 -403.252310  34.662 -1970.090861 -1982.044907 -1993.306811 -1835.128108
73855    gdb_73856              CC1=C(NC(=O)NC1)C       2.73931    1.374820    0.934890   3.6612   80.57 -0.2013  0.0211  0.2224  1249.5063  0.160069 -419.278060 -419.268655 -419.267711 -419.312459  34.296 -1858.930779 -1869.915324 -1880.584232 -1730.645349
73856    gdb_73857              CC1=C(NC(=O)OC1)C       2.76338    1.396740    0.958680   4.9000   76.64 -0.2157  0.0087  0.2245  1215.9285  0.147610 -439.150928 -439.141882 -439.140938 -439.184834  32.884 -1791.425243 -1801.746511 -1811.822423 -1669.568016
73857    gdb_73858             CC1=C(CC(C1)(C)C)C       2.42780    1.212460    1.000810   0.2226   96.05 -0.2154  0.0387  0.2541  1383.1762  0.227215 -352.397723 -352.387224 -352.386280 -352.432400  40.308 -2367.219344 -2382.850593 -2397.077477 -2199.867714
73858    gdb_73859             CC1=C(C)CC(C)(O)C1       2.47456    1.216000    0.999930   1.3061   88.91 -0.2181  0.0361  0.2542  1336.8909  0.203533 -388.325525 -388.315251 -388.314307 -388.360100  39.218 -2185.581217 -2199.575922 -2212.616814 -2031.280518
73859    gdb_73860              CC1=C(C)CC(C1)C#C       3.14998    1.038010    0.818630   1.0363   92.87 -0.2228  0.0309  0.2537  1446.0702  0.180808 -349.953099 -349.943268 -349.942324 -349.987622  36.825 -2088.899022 -2101.395237 -2113.250137 -1948.192679
73860    gdb_73861              CC1=C(C)CC(C1)C#N       3.13944    1.043960    0.821900   4.5080   87.44 -0.2372  0.0173  0.2545  1413.6750  0.170703 -366.062405 -366.052952 -366.052008 -366.096768  34.656 -2008.885350 -2020.729582 -2031.991486 -1874.455979
73861    gdb_73862              CC1=C(C)CC(C1)C=O       3.15742    0.981090    0.781690   3.1963   87.71 -0.2292 -0.0159  0.2133  1484.2290  0.180850 -387.131818 -387.122023 -387.121078 -387.166990  35.524 -2064.370951 -2076.889128 -2088.743400 -1923.815837
73862    gdb_73863              CC1=C(CN(C1)C=O)C       3.15745    1.083680    0.823200   4.4562   84.73 -0.2297  0.0165  0.2462  1402.6345  0.170172 -403.201455 -403.191843 -403.190899 -403.236328  34.385 -1959.464623 -1971.208454 -1982.470358 -1825.099259
73863    gdb_73864             CC1=C(CC2(C1)CC2)C       2.85436    1.197840    0.930580   0.3438   93.59 -0.2158  0.0387  0.2545  1366.7770  0.205139 -351.173841 -351.164312 -351.163368 -351.208202  36.557 -2227.073994 -2241.536822 -2254.577714 -2072.895033
73864    gdb_73865             CC1=C(C)CC2(CO2)C1       2.92980    1.212480    0.937170   1.8767   86.40 -0.2241  0.0322  0.2563  1317.8533  0.181013 -387.100580 -387.091279 -387.090335 -387.134714  35.042 -2044.768824 -2057.596991 -2069.451891 -1903.562357
73865    gdb_73866               CC1=C(C)CC2CC2C1       2.40652    1.517790    1.060430   0.2278   92.29 -0.2178  0.0362  0.2540  1238.6998  0.206555 -351.173817 -351.164627 -351.163683 -351.207489  35.648 -2227.058934 -2241.734487 -2254.775379 -2072.447619
73866    gdb_73867               CC1=C(C)CC2OC2C1       2.48276    1.527380    1.049600   1.8402   85.28 -0.2245  0.0311  0.2556  1204.8646  0.182294 -387.102046 -387.093046 -387.092102 -387.135727  34.091 -2045.688753 -2058.705799 -2070.560699 -1904.198023
73867    gdb_73868                CC1=C(CC=CCC1)C       2.26570    1.498720    0.976130   0.2205   93.88 -0.2165  0.0236  0.2401  1296.4924  0.205955 -351.172253 -351.162636 -351.161692 -351.206703  36.597 -2226.077510 -2240.485116 -2253.526009 -2071.954397
73868    gdb_73869                CC1=C(COC=NC1)C       2.26232    1.643140    1.059160   2.3195   81.90 -0.2259  0.0075  0.2334  1179.9702  0.171139 -403.156706 -403.147591 -403.146647 -403.190437  33.815 -1931.384223 -1943.439926 -1954.701830 -1796.302243
73869    gdb_73870                 CC1=C(CCCCC1)C       2.12021    1.476200    0.965330   0.0764   95.73 -0.2130  0.0355  0.2485  1346.4123  0.230234 -352.385551 -352.375860 -352.374915 -352.419489  37.821 -2359.581305 -2375.719581 -2389.945838 -2191.765945
73870    gdb_73871                 CC1=C(CCOCC1)C       2.24355    1.467310    0.966590   1.2518   89.05 -0.2156  0.0287  0.2443  1299.3330  0.206115 -388.303981 -388.294484 -388.293540 -388.337881  36.350 -2172.062163 -2186.544443 -2199.585335 -2017.337896
73871    gdb_73872                 CC1=C(COCCC1)C       2.20196    1.508070    0.980410   1.3189   88.87 -0.2206  0.0227  0.2434  1292.5617  0.206209 -388.301720 -388.292248 -388.291304 -388.335603  36.261 -2170.643365 -2185.141333 -2198.182225 -2015.908431
73872    gdb_73873                 CC1=C(COCOC1)C       2.28307    1.544640    0.994510   2.0057   81.60 -0.2321  0.0111  0.2431  1239.7667  0.182528 -424.224824 -424.215643 -424.214699 -424.258610  34.482 -1986.057200 -1998.960040 -2010.814940 -1844.376335
73873    gdb_73874             CC1=C(C=O)C(=N)OC1       2.27483    1.658050    0.970610   4.0059   76.64 -0.2543 -0.0748  0.1795  1156.8620  0.123663 -437.930628 -437.922115 -437.921171 -437.964039  30.472 -1653.527631 -1662.406255 -1671.296175 -1544.730748
73874    gdb_73875             CC1=C(C(=O)CC1)C=O       2.17662    1.643170    0.952710   4.4731   78.77 -0.2382 -0.0749  0.1633  1191.8723  0.134601 -421.890722 -421.881844 -421.880900 -421.924870  31.523 -1777.090428 -1786.629192 -1796.112108 -1662.378645
73875    gdb_73876             CC1=C(C(=O)NC1)C=O       2.23326    1.665810    0.965540   5.2816   74.49 -0.2434 -0.0733  0.1701  1158.6681  0.123552 -437.956133 -437.947283 -437.946339 -437.990132  31.115 -1669.532248 -1678.199402 -1687.089322 -1561.104340
73876    gdb_73877             CC1=C(C(=O)OC1)C=O       2.27992    1.658870    0.971820   4.5739   70.63 -0.2615 -0.0861  0.1755  1137.9497  0.111436 -457.832445 -457.824050 -457.823106 -457.865917  29.499 -1604.187853 -1612.251971 -1620.548895 -1502.166812
73877    gdb_73878             NC1=C(C=O)C(=N)OC1       2.18431    1.742420    0.975320   8.1986   75.13 -0.2310 -0.0461  0.1849  1129.8658  0.112353 -453.981004 -453.972459 -453.971515 -454.014298  30.771 -1536.534853 -1544.504217 -1552.801141 -1434.041925
73878    gdb_73879             C1CC(=O)C(=C1N)C=O       2.16552    1.688670    0.960020   8.6275   77.41 -0.2189 -0.0428  0.1761  1162.3451  0.123754 -437.947618 -437.938788 -437.937844 -437.981623  31.556 -1664.189009 -1672.868713 -1681.758633 -1555.764866
73879    gdb_73880           C1C(=C(C(=O)N1)C=O)N       2.19560    1.726300    0.973480   9.0453   73.22 -0.2272 -0.0443  0.1829  1129.9911  0.112561 -454.007395 -453.998650 -453.997706 -454.040883  31.267 -1553.095443 -1560.939305 -1569.236229 -1450.724252
73880    gdb_73881           C1C(=C(C(=O)O1)C=O)N       2.21606    1.740590    0.980920   9.2898   69.27 -0.2439 -0.0540  0.1898  1108.4087  0.100321 -473.886123 -473.877700 -473.876756 -473.919431  29.750 -1489.267110 -1496.424477 -1504.128405 -1393.520531
73881    gdb_73882              CC1=C(C=O)C2CC1C2       2.37197    1.565100    1.108340   4.0376   85.67 -0.2356 -0.0509  0.1847  1143.1724  0.159876 -385.885286 -385.877260 -385.876316 -385.917866  30.874 -1910.012522 -1921.863657 -1932.532565 -1781.201867
73882    gdb_73883              CC1=C(C=O)C2CC1O2       2.40568    1.580430    1.112280   4.1307   77.67 -0.2453 -0.0630  0.1823  1107.7459  0.135478 -421.798962 -421.791040 -421.790096 -421.831597  29.650 -1719.510202 -1729.648865 -1739.131781 -1603.848998
73883    gdb_73884              NC1=C(C=O)C2CC1C2       2.47202    1.554210    1.116530   5.9152   83.60 -0.2002 -0.0239  0.1763  1111.7086  0.149150 -401.942822 -401.934919 -401.933975 -401.975105  30.883 -1797.512708 -1808.551847 -1818.627759 -1674.893057
73884    gdb_73885              NC1=C(C=O)C2CC1O2       2.51476    1.567290    1.120630   5.9036   75.78 -0.2137 -0.0360  0.1777  1076.1832  0.124869 -437.857172 -437.849465 -437.848521 -437.889371  29.553 -1607.433329 -1616.817727 -1625.707647 -1497.875906
73885    gdb_73886              CC1=C(C=O)C2CC2C1       2.15620    1.662400    1.021560   3.7652   85.14 -0.2373 -0.0503  0.1870  1184.8305  0.159228 -385.913643 -385.905261 -385.904317 -385.946558  31.929 -1927.806794 -1939.434536 -1950.103444 -1799.206355
73886    gdb_73887              CC1=C(C=O)C2CC2N1       2.22950    1.664530    1.032480   5.6367   83.53 -0.1999 -0.0258  0.1741  1156.3888  0.147782 -401.968289 -401.959828 -401.958884 -402.001333  31.890 -1813.493480 -1824.182468 -1834.258380 -1691.351363
73887    gdb_73888              CC1=C(C=O)C2CN2C1       2.21240    1.668140    1.030750   3.7157   81.55 -0.2294 -0.0589  0.1705  1158.0619  0.147462 -401.948430 -401.940158 -401.939214 -401.981330  30.984 -1801.031779 -1811.839366 -1821.915278 -1678.799301
73888    gdb_73889              CC1=C(C=O)C2NC2C1       2.19139    1.667980    1.024990   3.7689   81.67 -0.2373 -0.0524  0.1849  1163.7292  0.147832 -401.953097 -401.944845 -401.943900 -401.985954  31.111 -1803.960363 -1814.780501 -1824.855785 -1681.700902
73889    gdb_73890              CC1=C(C=O)C2OC2C1       2.21927    1.668400    1.028300   4.5437   77.45 -0.2485 -0.0607  0.1878  1144.4860  0.134956 -421.835666 -421.827472 -421.826528 -421.868549  30.420 -1742.542292 -1752.510273 -1761.993189 -1627.036711
73890    gdb_73891              NC1=C(C=O)C2CC2C1       2.23195    1.651690    1.028180   5.3088   82.95 -0.2058 -0.0307  0.1751  1153.3416  0.148591 -401.970210 -401.962046 -401.961102 -402.002730  31.782 -1814.698925 -1825.574283 -1835.650195 -1692.227993
73891    gdb_73892              NC1=C(C=O)C2CN2C1       2.29546    1.654670    1.037110   5.2924   79.42 -0.2114 -0.0379  0.1734  1127.0014  0.136854 -418.005133 -417.997096 -417.996152 -418.037586  30.839 -1688.009250 -1698.075122 -1707.558038 -1571.873649
73892    gdb_73893              NC1=C(C=O)C2NC2C1       2.26915    1.659350    1.030980   5.2084   79.46 -0.2096 -0.0311  0.1785  1132.0262  0.137108 -418.010828 -418.002708 -418.001763 -418.043358  31.135 -1691.582914 -1701.596703 -1711.078991 -1575.495631
73893    gdb_73894              NC1=C(C=O)C2OC2C1       2.30286    1.656910    1.034200   6.2545   75.24 -0.2178 -0.0374  0.1804  1112.9651  0.124083 -437.894596 -437.886414 -437.885469 -437.927300  30.609 -1630.917226 -1640.003557 -1648.892849 -1521.676695
73894    gdb_73895                CC1=C(CCC1)CC#C       2.51584    1.151170    0.881150   0.8085   91.91 -0.2243  0.0269  0.2512  1390.2612  0.181477 -349.948631 -349.938962 -349.938017 -349.983527  35.957 -2086.095312 -2098.693183 -2110.547455 -1945.623030
73895    gdb_73896                CC1=C(COC1)CC#C       2.60227    1.153410    0.881880   1.8897   84.82 -0.2261  0.0169  0.2430  1347.3107  0.157242 -385.865219 -385.855642 -385.854698 -385.900377  34.383 -1897.420299 -1908.298167 -1918.967075 -1770.227362
73896    gdb_73897                CC1=C(CCC1)CC#N       2.52745    1.154980    0.882640   4.2166   86.75 -0.2399  0.0096  0.2495  1361.2898  0.171249 -366.057823 -366.048517 -366.047572 -366.092621  33.841 -2006.010104 -2017.946580 -2029.207856 -1871.853699
73897    gdb_73898                CC1=C(COC1)CC#N       2.61021    1.155860    0.884530   4.3163   79.76 -0.2398 -0.0010  0.2388  1318.2660  0.146955 -401.973105 -401.963880 -401.962935 -402.008187  32.299 -1816.515563 -1826.725135 -1836.800419 -1695.652310
73898    gdb_73899             CC1=C(CC(=O)C1)C#C       2.84479    1.228280    0.871660   2.5613   85.63 -0.2316 -0.0279  0.2036  1282.8229  0.133546 -384.706526 -384.697606 -384.696662 -384.740327  33.146 -1798.181633 -1807.694669 -1817.177585 -1683.508128
73899    gdb_73900             CC1=C(CC(=O)C1)C#N       2.88091    1.228330    0.875060   3.1669   78.89 -0.2615 -0.0501  0.2114  1254.3743  0.123323 -400.811792 -400.803242 -400.802298 -400.845441  30.998 -1715.632824 -1724.488858 -1733.378778 -1607.241312
73900    gdb_73901             CC1=C(CC(=O)N1)C#C       3.00412    1.234840    0.884720   3.1401   83.89 -0.2056 -0.0231  0.1825  1251.0489  0.122999 -400.782229 -400.773464 -400.772520 -400.815515  32.696 -1697.081775 -1705.802895 -1714.692815 -1588.462477
73901    gdb_73902             CC1=C(CC(=O)N1)C#N       3.03856    1.238080    0.889360   4.0141   77.08 -0.2359 -0.0450  0.1910  1220.8651  0.113000 -416.888692 -416.880371 -416.879427 -416.921771  30.303 -1615.284095 -1623.394648 -1631.691572 -1512.912276
73902    gdb_73903             CC1=C(NC(=O)C1)C#C       2.76021    1.298280    0.892680   3.3322   82.85 -0.2108 -0.0320  0.1788  1245.1382  0.122718 -400.775962 -400.767136 -400.766192 -400.809376  32.737 -1693.149176 -1701.832018 -1710.721938 -1584.610200
73903    gdb_73904             CC1=C(NC(=O)C1)C#N       2.79564    1.297790    0.896130   2.6716   76.45 -0.2360 -0.0553  0.1807  1217.4280  0.112360 -416.878596 -416.870110 -416.869166 -416.911883  30.677 -1608.948764 -1616.955779 -1625.252703 -1506.707467
73904    gdb_73905             CC1=C(CC(=O)C1)C=O       2.32693    1.344570    0.865700   4.1598   78.67 -0.2482 -0.0643  0.1838  1280.4666  0.133823 -421.882800 -421.873976 -421.873032 -421.916901  31.848 -1772.119301 -1781.691951 -1791.174867 -1657.378026
73905    gdb_73906             CC1=C(CC(=O)N1)C=O       2.47037    1.340000    0.878180   5.0771   77.72 -0.2345 -0.0540  0.1805  1247.9630  0.123636 -437.962565 -437.954038 -437.953094 -437.995928  31.011 -1673.568386 -1682.438225 -1691.328145 -1564.741382
73906    gdb_73907             CC1=C(NC(=O)C1)C=O       2.24214    1.463150    0.895130   4.3457   76.96 -0.2291 -0.0722  0.1569  1234.1919  0.123404 -437.955994 -437.947464 -437.946520 -437.989317  31.111 -1669.445024 -1678.312981 -1687.202901 -1560.592920
73907    gdb_73908             C1C(=O)CC(=C1C=O)N       2.40893    1.344280    0.872310   5.8094   76.59 -0.2268 -0.0461  0.1807  1246.2656  0.123219 -437.940026 -437.931375 -437.930431 -437.973708  31.761 -1659.424960 -1668.216989 -1677.106909 -1550.798132
73908    gdb_73909             C1C(=C(NC1=O)C=O)N       2.30111    1.462320    0.899570   6.0342   75.03 -0.2031 -0.0543  0.1488  1202.5679  0.112609 -454.007803 -453.999406 -453.998462 -454.040831  31.191 -1553.351466 -1561.413702 -1569.710626 -1450.691621
73909    gdb_73910              CC1=C(CC2CC12)C#C       2.86823    1.379070    1.018440   1.0090   92.39 -0.2089 -0.0106  0.1983  1197.5791  0.158792 -348.737580 -348.729021 -348.728077 -348.770380  33.411 -1954.001530 -1965.518830 -1976.187738 -1825.584951
73910    gdb_73911              CC1=C(CC2CC12)C#N       2.87638    1.389650    1.025550   4.7920   85.53 -0.2400 -0.0333  0.2068  1167.6074  0.148761 -364.844812 -364.836660 -364.835716 -364.877428  31.124 -1872.686404 -1883.569920 -1893.645832 -1750.531737
73911    gdb_73912              CC1=C(CC2NC12)C#C       2.90243    1.387250    1.018470   1.9300   88.74 -0.2148 -0.0162  0.1986  1177.5658  0.147373 -364.775561 -364.767140 -364.766195 -364.808294  32.580 -1829.230778 -1839.945494 -1850.020779 -1707.149530
73912    gdb_73913              CC1=C(CC2NC12)C#N       2.91214    1.397900    1.025500   5.4602   81.84 -0.2468 -0.0390  0.2079  1147.7312  0.137278 -380.882176 -380.874152 -380.873208 -380.914723  30.334 -1747.528479 -1757.603136 -1767.086052 -1631.707888
73913    gdb_73914              CC1=C(CC2OC12)C#C       2.91092    1.396800    1.021710   1.6543   84.36 -0.2234 -0.0275  0.1960  1156.5504  0.134556 -384.658765 -384.650427 -384.649483 -384.691485  31.842 -1768.211175 -1778.089422 -1787.572338 -1652.859334
73914    gdb_73915              CC1=C(CC2OC12)C#N       2.92254    1.407110    1.028630   4.0067   77.61 -0.2569 -0.0508  0.2061  1127.0517  0.124422 -400.764278 -400.756335 -400.755391 -400.796807  29.616 -1685.817361 -1695.054294 -1703.944214 -1576.723039
73915    gdb_73916              CC1=C(CN2CC12)C#N       2.90629    1.409890    1.035160   3.9074   82.09 -0.2387 -0.0439  0.1948  1140.4680  0.137020 -380.878525 -380.870505 -380.869561 -380.911089  30.168 -1745.237443 -1755.314610 -1764.797526 -1629.427520
73916    gdb_73917              CC1=C(CC2CC12)C=O       2.57349    1.427350    1.000690   3.9714   85.97 -0.2369 -0.0479  0.1889  1201.6185  0.159332 -385.915451 -385.907071 -385.906126 -385.948360  31.920 -1928.941331 -1940.570327 -1951.238608 -1800.337126
73917    gdb_73918              CC1=C(CC2CN12)C=O       2.71947    1.431190    1.017240   3.0901   82.56 -0.2323 -0.0488  0.1835  1167.0279  0.147670 -401.955697 -401.947449 -401.946505 -401.988525  30.995 -1805.591887 -1816.414534 -1826.490446 -1683.314228
73918    gdb_73919              CC1=C(CC2NC12)C=O       2.59917    1.437270    1.001220   4.5139   82.03 -0.2416 -0.0527  0.1889  1181.3879  0.147872 -401.952810 -401.944555 -401.943611 -401.985651  31.129 -1803.780268 -1814.598523 -1824.674435 -1681.510767
73919    gdb_73920              CC1=C(CC2OC12)C=O       2.60607    1.448670    1.005010   3.4874   77.73 -0.2476 -0.0628  0.1848  1160.0350  0.135031 -421.835377 -421.827199 -421.826255 -421.868209  30.411 -1742.360942 -1752.338963 -1761.821879 -1626.823358
73920    gdb_73921              CC1=C(CN2CC12)C=O       2.58602    1.458200    1.013040   3.9017   82.41 -0.2308 -0.0578  0.1730  1172.0645  0.147589 -401.949505 -401.941250 -401.940306 -401.982368  30.963 -1801.706351 -1812.524606 -1822.600518 -1679.450655
73921    gdb_73922              NC1=C(CC2CC12)C=O       2.67009    1.424790    1.011590   5.4315   83.48 -0.2084 -0.0271  0.1814  1168.9191  0.148823 -401.972542 -401.964413 -401.963469 -402.005027  31.661 -1816.162276 -1827.059597 -1837.135509 -1693.669381
73922    gdb_73923              NC1=C(CC2NC12)C=O       2.70084    1.433010    1.010650   5.7426   79.80 -0.2129 -0.0328  0.1801  1149.6248  0.137384 -418.009238 -418.001260 -418.000316 -418.041636  30.803 -1690.585175 -1700.688069 -1710.170985 -1574.415061
73923    gdb_73924              NC1=C(CC2OC12)C=O       2.71109    1.444170    1.014590   4.7766   75.62 -0.2205 -0.0422  0.1783  1128.1134  0.124531 -437.891986 -437.884082 -437.883138 -437.924359  30.114 -1629.279428 -1638.540206 -1647.430126 -1519.831191
73924    gdb_73925              NC1=C(CN2CC12)C=O       2.68841    1.454070    1.022880   5.5739   79.94 -0.2147 -0.0367  0.1781  1139.8914  0.137032 -418.005754 -417.997731 -417.996787 -418.038187  30.779 -1688.398933 -1698.473590 -1707.956506 -1572.250782
73925    gdb_73926                CC1=C(CCC1)CC=O       2.65949    1.124760    0.885270   2.6124   87.11 -0.2238 -0.0191  0.2047  1372.4359  0.181485 -387.127418 -387.117726 -387.116782 -387.163199  34.710 -2061.609911 -2074.192721 -2086.047621 -1921.436951
73926    gdb_73927                CC1=C(COC1)CC=O       2.80444    1.125950    0.881910   1.1165   79.98 -0.2291 -0.0280  0.2011  1324.8652  0.157154 -423.043955 -423.034338 -423.033394 -423.079965  33.194 -1872.902894 -1883.755035 -1894.423943 -1745.988572
73927    gdb_73928                CC1=C(CCC1)NC=O       2.67838    1.215620    0.856200   3.3874   87.61 -0.2046  0.0030  0.2076  1353.7059  0.171489 -403.203810 -403.194443 -403.193498 -403.238938  33.782 -1960.942407 -1972.839978 -1984.101254 -1826.737057
73928    gdb_73929                CC1=C(COC1)NC=O       2.75112    1.247760    0.872380   4.6461   80.40 -0.2130 -0.0067  0.2062  1294.5971  0.147255 -439.119886 -439.110679 -439.109735 -439.154739  32.253 -1771.946109 -1782.166348 -1792.242260 -1650.683132
73929    gdb_73930               CC1=C(CCC1)C2CC2       2.58222    1.232410    0.917080   0.1908   95.15 -0.2048  0.0367  0.2414  1373.8095  0.206696 -351.170334 -351.161084 -351.160140 -351.204556  35.328 -2224.873320 -2239.511223 -2252.552115 -2070.607135
73930    gdb_73931               CC1=C(CCC1)C1CN1       2.58320    1.307970    0.938880   1.8965   89.34 -0.2266  0.0221  0.2487  1313.6519  0.195447 -367.207900 -367.198766 -367.197822 -367.242047  34.347 -2099.842152 -2113.663665 -2126.111561 -1951.906278
73931    gdb_73932               CC1=C(CCC1)C1CO1       2.63870    1.245780    0.919790   1.8526   87.66 -0.2207  0.0180  0.2387  1326.0013  0.182666 -387.092733 -387.083688 -387.082743 -387.126943  33.615 -2039.844761 -2052.833570 -2064.687843 -1898.685984
73932    gdb_73933               CC1=C(COC1)C2CC2       2.65258    1.239600    0.920830   2.0018   88.14 -0.2125  0.0268  0.2393  1329.1006  0.182304 -387.087581 -387.078301 -387.077357 -387.122622  33.840 -2036.611835 -2049.453179 -2061.308079 -1895.974518
73933    gdb_73934               CC1=C(COC1)C1CN1       2.67634    1.307460    0.938850   2.3164   82.34 -0.2289  0.0120  0.2410  1270.0557  0.171287 -403.124652 -403.115639 -403.114694 -403.158973  32.750 -1911.270050 -1923.389759 -1934.651035 -1776.558300
73934    gdb_73935               CC1=C(COC1)C1CO1       2.71225    1.256580    0.926190   2.6495   80.64 -0.2255  0.0075  0.2330  1278.8095  0.158328 -423.009199 -423.000196 -422.999252 -423.043849  32.091 -1851.093192 -1862.330623 -1872.999531 -1723.325457
73935    gdb_73936               CC1=C(CCC1=O)C#C       2.95383    1.298700    0.917300   3.1233   88.46 -0.2398 -0.0634  0.1764  1231.1683  0.134367 -384.715246 -384.706205 -384.705261 -384.749460  32.783 -1803.653511 -1813.090619 -1822.573535 -1689.239168
73936    gdb_73937               CC1=C(CCC1=O)C#N       2.94355    1.307520    0.920690   2.0088   80.86 -0.2605 -0.0863  0.1742  1203.4314  0.124037 -400.817899 -400.809219 -400.808275 -400.851888  30.733 -1719.465021 -1728.239480 -1737.129400 -1611.286862
73937    gdb_73938               CC1=C(CNC1=O)C#C       3.12372    1.295560    0.926250   3.5228   83.30 -0.2435 -0.0490  0.1945  1202.4476  0.123247 -400.780847 -400.771839 -400.770894 -400.814882  32.447 -1696.214558 -1704.783193 -1713.672486 -1588.065264
73938    gdb_73939               CC1=C(CNC1=O)C#N       3.11589    1.304190    0.929960   2.5180   76.46 -0.2664 -0.0725  0.1940  1174.2142  0.113074 -416.883918 -416.875356 -416.874412 -416.917529  30.263 -1612.288367 -1620.247691 -1628.544615 -1510.250383
73939    gdb_73940               CC1=C(COC1=N)C#C       3.13839    1.305740    0.932780   2.7269   86.32 -0.2381 -0.0533  0.1848  1200.9449  0.123443 -400.755872 -400.747241 -400.746297 -400.789207  31.735 -1680.542521 -1689.347727 -1698.237647 -1571.953971
73940    gdb_73941               CC1=C(COC1=N)C#N       3.12893    1.315160    0.936730   1.8172   79.14 -0.2657 -0.0769  0.1888  1172.4754  0.113157 -416.858255 -416.849993 -416.849049 -416.891407  29.622 -1596.184603 -1604.332180 -1612.629104 -1493.858593
73941    gdb_73942               CC1=C(COC1=O)C#C       3.15250    1.303520    0.932900   4.4359   79.55 -0.2582 -0.0655  0.1927  1181.5373  0.111278 -420.657271 -420.648766 -420.647822 -420.690659  30.729 -1630.940444 -1638.936164 -1647.233088 -1529.122716
73942    gdb_73943               CC1=C(COC1=O)C#N       3.14430    1.311550    0.936270   0.4872   72.70 -0.2927 -0.0899  0.2028  1153.9355  0.100933 -436.758196 -436.750052 -436.749108 -436.791373  28.675 -1545.667619 -1553.000689 -1560.704617 -1450.094860
73943    gdb_73944               CC1=C(CCC1=O)C=O       2.92712    1.253440    0.891950   0.4545   80.11 -0.2506 -0.0925  0.1581  1247.3656  0.134564 -421.888583 -421.879603 -421.878659 -421.923176  31.573 -1775.748186 -1785.222944 -1794.705860 -1661.315645
73944    gdb_73945               CC1=C(CNC1=O)C=O       3.08265    1.257620    0.903150   0.4449   76.02 -0.2539 -0.0820  0.1719  1216.1703  0.123807 -437.956747 -437.947977 -437.947032 -437.990672  30.984 -1669.917538 -1678.634893 -1687.524186 -1561.443195
73945    gdb_73946               CC1=C(COC1=N)C=O       3.07284    1.276060    0.911800   0.9196   78.85 -0.2598 -0.0864  0.1734  1212.9043  0.123817 -437.931085 -437.922572 -437.921627 -437.964589  30.407 -1653.814402 -1662.693027 -1671.582320 -1545.075878
73946    gdb_73947               CC1=C(COC1=O)C=O       3.08755    1.272300    0.911170   2.4971   72.02 -0.2736 -0.0978  0.1758  1194.1402  0.111582 -457.831077 -457.822670 -457.821726 -457.864629  29.476 -1603.329421 -1611.386009 -1619.682933 -1501.358581
73947    gdb_73948             C1CC(=O)C(=C1C=O)N       3.08513    1.249600    0.899320   2.1105   79.35 -0.2316 -0.0799  0.1516  1216.4936  0.123973 -437.948102 -437.939393 -437.938449 -437.981827  31.416 -1664.492723 -1673.248356 -1682.138276 -1555.892878
73948    gdb_73949           C1C(=C(C(=O)N1)N)C=O       3.27542    1.250290    0.910010   1.5516   74.51 -0.2307 -0.0594  0.1713  1186.1353  0.113282 -454.017798 -454.009184 -454.008240 -454.051311  30.813 -1559.623419 -1567.549485 -1575.846409 -1457.267916
73949    gdb_73950               NC1=C(COC1=N)C=O       3.25953    1.268730    0.918520   2.7736   76.89 -0.2326 -0.0649  0.1677  1183.1306  0.112996 -453.991360 -453.982821 -453.981877 -454.025028  30.431 -1543.033336 -1551.006465 -1559.303389 -1440.775097
73950    gdb_73951           C1C(=C(C(=O)O1)N)C=O       3.28065    1.264970    0.918210   3.2253   70.77 -0.2447 -0.0770  0.1678  1164.0372  0.100844 -473.890781 -473.882395 -473.881451 -473.924288  29.466 -1492.190047 -1499.370632 -1507.074560 -1396.568343
73951    gdb_73952                CC1=C(CCCC1)C#C       2.51251    1.368990    0.925390   0.9613   95.18 -0.2154 -0.0066  0.2088  1300.8464  0.182573 -349.960276 -349.951085 -349.950141 -349.993828  35.464 -2093.402654 -2106.300474 -2118.155374 -1952.087000
73952    gdb_73953                CC1=C(CCCC1)C#N       2.52945    1.376240    0.930770   4.6690   88.43 -0.2488 -0.0288  0.2200  1271.1689  0.172512 -366.068398 -366.059600 -366.058656 -366.101766  33.232 -2012.646011 -2024.901262 -2036.163166 -1877.592269
73953    gdb_73954                CC1=C(CCOC1)C#C       2.63231    1.376490    0.938870   0.8704   88.01 -0.2232 -0.0145  0.2086  1246.4304  0.158480 -385.875836 -385.866843 -385.865898 -385.909325  33.919 -1904.082562 -1915.326895 -1925.995176 -1775.842312
73954    gdb_73955                CC1=C(CCOC1)C#N       2.64843    1.384500    0.944580   3.4656   81.42 -0.2575 -0.0374  0.2201  1216.7080  0.148358 -401.982831 -401.974232 -401.973288 -402.016119  31.711 -1822.618716 -1833.221108 -1843.297020 -1700.629711
73955    gdb_73956                CC1=C(COCC1)C#C       2.54379    1.411960    0.943930   1.4315   88.30 -0.2235 -0.0142  0.2092  1243.5004  0.158593 -385.876111 -385.867164 -385.866220 -385.909495  33.869 -1904.255127 -1915.528326 -1926.197234 -1775.948989
73956    gdb_73957                CC1=C(COCC1)C#N       2.56633    1.417140    0.949210   4.3136   81.66 -0.2574 -0.0372  0.2202  1214.5108  0.148450 -401.982685 -401.974124 -401.973179 -402.015895  31.672 -1822.527099 -1833.153337 -1843.228621 -1700.489149
73957    gdb_73958                CC1=C(CCCC1)C=O       2.22624    1.435010    0.910970   3.7066   88.61 -0.2394 -0.0458  0.1936  1305.8421  0.183115 -387.137364 -387.128322 -387.127378 -387.171146  34.025 -2067.851115 -2080.841807 -2092.696707 -1926.423765
73958    gdb_73959                CC1=C(CCCN1)C=O       2.30325    1.456400    0.925610   5.8921   87.76 -0.2010 -0.0172  0.1838  1269.0301  0.171908 -403.194571 -403.185321 -403.184377 -403.228951  33.959 -1955.144852 -1967.115841 -1978.377745 -1820.470125
73959    gdb_73960                CC1=C(CCOC1)C=O       2.33167    1.439440    0.924060   3.0586   81.64 -0.2455 -0.0535  0.1920  1251.3275  0.159036 -423.053103 -423.044281 -423.043337 -423.086767  32.468 -1878.643347 -1889.994357 -1900.663265 -1750.256888
73960    gdb_73961                CC1=C(COCC1)C=O       2.24823    1.493970    0.932930   4.1218   81.66 -0.2435 -0.0541  0.1894  1245.5373  0.159077 -423.052685 -423.043890 -423.042946 -423.086236  32.471 -1878.381048 -1889.749001 -1900.417909 -1749.923681
73961    gdb_73962              C1CCC(=C(C1)C=O)N       2.30606    1.435530    0.921220   4.9999   86.25 -0.2111 -0.0291  0.1820  1270.1491  0.172489 -403.194583 -403.185789 -403.184844 -403.227911  33.809 -1955.152382 -1967.409515 -1978.670791 -1819.817516
73962    gdb_73963                C1COCC(=C1C=O)N       2.41817    1.439150    0.933730   4.3479   79.19 -0.2204 -0.0362  0.1842  1216.9821  0.148462 -439.108900 -439.100367 -439.099422 -439.141984  32.236 -1765.052295 -1775.695475 -1785.770760 -1642.679255
73963    gdb_73964                C1COCC(=C1N)C=O       2.33028    1.493380    0.941110   5.5862   79.20 -0.2180 -0.0359  0.1821  1211.2950  0.148441 -439.109933 -439.101305 -439.100360 -439.143178  32.361 -1765.700512 -1776.284079 -1786.359363 -1643.428501
73964    gdb_73965           CC1=C2C3C4C(C1)C2N34       3.46092    1.808000    1.516140   2.6483   81.58 -0.1994 -0.0420  0.1574   915.8587  0.148327 -364.683941 -364.677084 -364.676140 -364.714963  28.044 -1771.738404 -1783.434544 -1793.510456 -1648.583487
73965    gdb_73966           CC1=C2C3C4C2C(C1)N34       3.48052    1.820530    1.538450   1.2597   82.60 -0.1994 -0.0423  0.1570   910.1373  0.147906 -364.676748 -364.669793 -364.668849 -364.707758  28.520 -1767.224731 -1778.859376 -1788.935288 -1644.062285
73966    gdb_73967             CC1=C2C3C4C3C2C4C1       3.38794    1.800000    1.510850   0.9917   86.21 -0.1855 -0.0274  0.1581   935.9567  0.159670 -348.638127 -348.631115 -348.630171 -348.669206  29.198 -1891.593878 -1904.081934 -1914.750842 -1762.097355
73967    gdb_73968           CC1=C2C3C4C3N(C1)C24       3.49999    1.837160    1.543680   1.0722   82.27 -0.1936 -0.0394  0.1541   905.8205  0.147765 -364.667559 -364.660584 -364.659640 -364.698647  28.628 -1761.458551 -1773.080645 -1783.156557 -1638.345050
73968    gdb_73969               CC1=C2C3CC3C2CC1       2.74317    1.575120    1.156300   0.2372   90.48 -0.2105  0.0253  0.2358  1136.1189  0.183952 -349.921665 -349.913736 -349.912792 -349.953798  31.945 -2069.173904 -2082.863641 -2094.718541 -1926.967815
73969    gdb_73970               CC1=C2C3CC3C2OC1       2.80121    1.649330    1.208210   1.6945   82.95 -0.2201  0.0090  0.2291  1072.0541  0.159900 -385.837856 -385.830106 -385.829162 -385.869994  30.336 -1880.249770 -1892.274097 -1902.943005 -1751.161756
73970    gdb_73971               CC1=C2C3NC3C2CC1       2.78298    1.591330    1.169770   1.2235   87.17 -0.2143  0.0180  0.2323  1110.2537  0.172366 -365.956516 -365.948686 -365.947742 -365.988628  31.215 -1942.439049 -1955.301729 -1966.563633 -1806.597156
73971    gdb_73972               CC1=C2C3NC3C2OC1       2.79496    1.687450    1.224430   2.2241   79.76 -0.2209  0.0024  0.2233  1045.7111  0.148184 -401.869869 -401.862213 -401.861268 -401.902015  29.614 -1751.734044 -1762.928177 -1773.003462 -1629.028424
73972    gdb_73973               CC1=C2C3OC3C2CC1       2.80979    1.602730    1.175740   1.5293   82.79 -0.2256  0.0085  0.2340  1088.1732  0.159667 -385.839987 -385.832260 -385.831316 -385.872053  30.446 -1881.586992 -1893.625752 -1904.294660 -1752.453797
73973    gdb_73974               CC1=C2C3OC3C2OC1       2.82959    1.694830    1.228090   2.2551   75.46 -0.2324 -0.0069  0.2256  1025.8023  0.135458 -421.752397 -421.744835 -421.743890 -421.784503  28.858 -1690.290245 -1700.654812 -1710.137100 -1574.297089
73974    gdb_73975            CC1=C2C=CC3C(C1)C23       2.77371    1.976780    1.395250   0.7014   87.06 -0.1844 -0.0099  0.1744   971.6397  0.160398 -348.698707 -348.691388 -348.690443 -348.730081  29.905 -1929.608373 -1941.903784 -1952.572065 -1800.296966
73975    gdb_73976              CC1=C2C=CC3C2N3C1       2.81970    2.012620    1.432290   1.6599   82.87 -0.1946 -0.0234  0.1712   940.8541  0.148219 -364.727390 -364.720072 -364.719128 -364.758838  29.338 -1799.003042 -1810.409901 -1820.485813 -1676.115445
73976    gdb_73977                CC1=C2C=CCC2CC1       2.73627    1.561870    1.046830   0.1277   95.17 -0.1964 -0.0063  0.1900  1186.7544  0.184787 -349.992123 -349.984125 -349.983180 -350.024346  31.876 -2113.386934 -2127.033372 -2138.887644 -1971.237320
73977    gdb_73978                CC1=C2C=CCC2OC1       2.81540    1.613580    1.081650   1.5380   87.53 -0.2069 -0.0154  0.1916  1128.0772  0.160628 -385.907392 -385.899549 -385.898605 -385.939640  30.372 -1923.884236 -1935.850205 -1946.519113 -1794.865248
73978    gdb_73979           CC1=C2CC3(C)C(C1)C23       3.30329    1.449140    1.232650   0.8947   91.33 -0.1948 -0.0225  0.1723  1114.3478  0.181853 -349.868816 -349.860461 -349.859517 -349.901104  33.376 -2036.010681 -2049.433099 -2061.287999 -1893.901856
73979    gdb_73980             CC1=C2CC3(C)C2N3C1       3.37025    1.474510    1.270390   1.1179   87.30 -0.1976 -0.0365  0.1610  1080.1775  0.169796 -365.902050 -365.893725 -365.892780 -365.934379  32.785 -1908.261144 -1920.813207 -1932.074483 -1772.555420
73980    gdb_73981           CC1=C2CC3(O)C(C1)C23       3.36440    1.461910    1.236270   1.9594   83.74 -0.1991 -0.0270  0.1722  1062.7493  0.158409 -385.793172 -385.785215 -385.784270 -385.825028  32.106 -1852.210158 -1864.104591 -1874.772871 -1722.945186
73981    gdb_73982             CC1=C2CC3C(C1)C23C       2.93518    1.512970    1.343530   0.6674   91.16 -0.1958 -0.0227  0.1731  1086.6732  0.181923 -349.870123 -349.861717 -349.860773 -349.902518  33.332 -2036.830836 -2050.221250 -2062.076150 -1894.789153
73982    gdb_73983             CC1=C2CC3C(C1)C23O       2.96253    1.535610    1.354820   1.2492   83.63 -0.2014 -0.0320  0.1694  1035.6734  0.158233 -385.790274 -385.782166 -385.781222 -385.822381  32.235 -1850.391637 -1862.191316 -1872.860224 -1721.284170
73983    gdb_73984             CC1=C2CC3N(C1)C23C       3.01352    1.535890    1.376420   1.0149   86.96 -0.1982 -0.0365  0.1617  1055.2971  0.169901 -365.903255 -365.894918 -365.893974 -365.935612  32.754 -1909.017292 -1921.561825 -1932.823729 -1773.329139
73984    gdb_73985             CC1=C2CN3C(C1)C23C       3.10366    1.511730    1.353550   1.3191   87.57 -0.1972 -0.0299  0.1673  1061.4728  0.169942 -365.906725 -365.898353 -365.897409 -365.939100  32.838 -1911.194749 -1923.717318 -1934.979222 -1775.517890
73985    gdb_73986             CC1=C2CC3C(CC1)C23       2.61868    1.890620    1.343980   0.5831   89.03 -0.2104  0.0056  0.2161  1026.9219  0.184463 -349.902141 -349.894577 -349.893633 -349.933586  31.426 -2056.922419 -2070.841196 -2082.696096 -1914.284603
73986    gdb_73987             CC1=C2CC3C(OC1)C23       2.68639    1.967400    1.381500   0.8617   81.82 -0.2193 -0.0095  0.2097   975.9754  0.160272 -385.815377 -385.808021 -385.807076 -385.846738  29.987 -1866.143995 -1878.415561 -1889.083842 -1736.568407
73987    gdb_73988             CC1=C2CN3C(CC1)C23       2.70231    1.886670    1.364860   1.9118   85.31 -0.2164 -0.0040  0.2123   999.8805  0.172592 -365.934861 -365.927359 -365.926415 -365.966284  30.759 -1928.850342 -1941.918844 -1953.180748 -1792.576095
73988    gdb_73989             CC1=C2CC3C2C3(C)C1       2.89360    1.644910    1.235030   0.8971   90.69 -0.1957 -0.0226  0.1731  1092.8482  0.181740 -349.868143 -349.859849 -349.858905 -349.900290  33.415 -2035.588368 -2049.049063 -2060.903963 -1893.391063
73989    gdb_73990             CC1=C2CC3C2C3(O)C1       2.91759    1.673700    1.248290   1.8342   83.27 -0.2019 -0.0241  0.1779  1039.5963  0.158244 -385.792471 -385.784529 -385.783584 -385.824261  32.188 -1851.770274 -1863.674120 -1874.342400 -1722.463887
73990    gdb_73991             CC1=C2CN3C2C3(C)C1       2.97764    1.658970    1.262510   1.4099   87.35 -0.1973 -0.0301  0.1672  1062.7681  0.169814 -365.904098 -365.895804 -365.894860 -365.936308  32.856 -1909.546283 -1922.117798 -1933.379702 -1773.765885
73991    gdb_73992              CC1=C2CC3C2C3C1=O       2.76639    1.896450    1.319480   3.4885   82.10 -0.2228 -0.0681  0.1546   970.8275  0.135632 -384.624577 -384.617113 -384.616168 -384.656550  29.050 -1746.757898 -1757.184587 -1766.666876 -1630.937307
73992    gdb_73993              CC1=C2CC3C2N3C1=O       2.77757    1.977920    1.370550   4.1129   77.75 -0.2277 -0.0841  0.1436   934.1394  0.123285 -400.656256 -400.648824 -400.647880 -400.688284  28.547 -1618.032584 -1627.590174 -1636.480094 -1508.623880
73993    gdb_73994              CC1=C2CN3C2C3C1=O       2.82217    1.908640    1.336300   2.8933   78.58 -0.2267 -0.0801  0.1466   945.8896  0.123792 -400.654725 -400.647320 -400.646375 -400.686669  28.403 -1617.071868 -1626.646400 -1635.535693 -1507.610453
73994    gdb_73995              CC1=C2NC3C2C3C1=O       2.79822    1.930830    1.338190   3.8571   78.79 -0.2295 -0.0806  0.1490   944.1259  0.123665 -400.644199 -400.636820 -400.635875 -400.676063  28.587 -1610.466708 -1620.057556 -1628.946848 -1500.955092
73995    gdb_73996             CC1=C2CC3C2C2C1N32       2.97481    2.147850    1.642040   0.4737   81.85 -0.2025 -0.0263  0.1762   872.3271  0.148667 -364.699528 -364.692799 -364.691854 -364.730217  28.081 -1781.519386 -1793.295848 -1803.371132 -1658.155509
73996    gdb_73997           CC1=C2CC3C4C(C14)C23       2.88639    2.133100    1.614400   1.2669   85.04 -0.1872 -0.0106  0.1766   896.8762  0.160491 -348.660581 -348.653794 -348.652850 -348.691299  28.772 -1905.683965 -1918.313211 -1928.982119 -1775.960912
73997    gdb_73998             CC1=C2CC3C4C1N4C23       2.93535    2.160360    1.623860   2.0788   81.02 -0.2009 -0.0245  0.1763   876.2763  0.149001 -364.703573 -364.696899 -364.695955 -364.734301  27.715 -1784.057660 -1795.868635 -1805.944547 -1660.718256
73998    gdb_73999           CC1=C2CN3C4C(C14)C23       3.02462    2.125230    1.641140   1.4644   81.82 -0.1908 -0.0101  0.1807   871.5265  0.148679 -364.699823 -364.692969 -364.692025 -364.730656  28.361 -1781.704501 -1793.402524 -1803.478436 -1658.430986
73999    gdb_74000             CC1=C2CC3CC(C1)C23       2.68218    1.853400    1.409790   0.5308   89.23 -0.2056  0.0089  0.2145  1012.3676  0.184345 -349.915701 -349.908255 -349.907310 -349.947109  30.890 -2065.431441 -2079.424264 -2091.278537 -1922.770407
74000    gdb_74001             CC1=C2CC3OC(C1)C23       2.79100    1.919390    1.467110   0.9561   82.21 -0.2122 -0.0040  0.2082   956.3037  0.160154 -385.834739 -385.827527 -385.826582 -385.866031  29.384 -1878.293824 -1890.655752 -1901.324032 -1748.674938
74001    gdb_74002             CC1=C2CN3CC(C1)C23       2.77845    1.868380    1.434990   1.4582   85.33 -0.1999  0.0022  0.2021   982.0497  0.173000 -365.946393 -365.939110 -365.938166 -365.977685  29.931 -1936.086776 -1949.292703 -1960.554607 -1799.730325
74002    gdb_74003                CC1=C2CC=CC2CC1       2.67782    1.597440    1.065490   0.2294   90.97 -0.2154  0.0266  0.2421  1173.0479  0.184451 -349.985793 -349.977753 -349.976809 -350.018061  32.012 -2109.414802 -2123.034884 -2134.889784 -1967.293426
74003    gdb_74004                CC1=C2CC=CC2OC1       2.71767    1.664930    1.106660   1.8465   83.58 -0.2251  0.0173  0.2424  1112.6695  0.160355 -385.901294 -385.893422 -385.892478 -385.933584  30.463 -1920.057686 -1932.005457 -1942.674365 -1791.065053
74004    gdb_74005               CC1=C2CCC2(C)CC1       2.40986    1.542530    1.159250   0.2621   93.69 -0.2106  0.0284  0.2389  1196.9110  0.205992 -351.156631 -351.147581 -351.146637 -351.189735  35.719 -2216.274564 -2231.037968 -2244.078861 -2061.306824
74005    gdb_74006               CC1=C2CCC2(C)OC1       2.52655    1.587980    1.185920   1.5020   86.73 -0.2176  0.0145  0.2321  1142.7191  0.181898 -387.077417 -387.068575 -387.067630 -387.110436  34.219 -2030.233833 -2043.350027 -2055.204299 -1888.327693
74006    gdb_74007               CC1=C2CCC2(O)CC1       2.46258    1.561110    1.167140   1.4333   86.76 -0.2192  0.0210  0.2402  1151.7782  0.182223 -387.082259 -387.073398 -387.072454 -387.115322  34.639 -2033.272232 -2046.376502 -2058.231403 -1891.393702
74007    gdb_74008               CC1=C2COC2(C)CC1       2.55571    1.536210    1.168190   1.7718   85.93 -0.2240  0.0124  0.2365  1153.6385  0.182029 -387.074768 -387.065958 -387.065013 -387.107730  34.184 -2028.571562 -2041.707836 -2053.562108 -1886.629654
74008    gdb_74009              CC1=C2CCC2C(=O)C1       2.10805    1.811810    1.057830   2.6849   84.22 -0.2282 -0.0135  0.2147  1155.3911  0.159047 -385.901215 -385.892916 -385.891972 -385.934195  31.700 -1920.008113 -1931.687938 -1942.356846 -1791.448461
74009    gdb_74010              CC1=C2CCC2C(=O)N1       2.21009    1.841280    1.081400   3.5240   80.78 -0.2012  0.0005  0.2017  1116.2078  0.148646 -401.971208 -401.963130 -401.962185 -402.003733  30.962 -1815.325179 -1826.254503 -1836.329787 -1692.857385
74010    gdb_74011              CC1=C2CCN2C(=O)C1       2.20192    1.778700    1.008730   4.0504   82.00 -0.1971  0.0041  0.2012  1167.8608  0.148037 -401.972694 -401.964287 -401.963343 -402.007399  30.867 -1816.257657 -1826.980531 -1837.056443 -1695.157833
74011    gdb_74012              CC1=C2CNC2C(=O)C1       2.12323    1.844310    1.071450   3.3631   80.74 -0.2192 -0.0161  0.2031  1128.1100  0.147736 -401.932628 -401.924454 -401.923510 -401.965477  30.946 -1791.115881 -1801.984965 -1812.060877 -1668.851400
74012    gdb_74013              CC1=C2CNC2C(=O)N1       2.22461    1.886460    1.094960   3.5337   77.47 -0.2049 -0.0131  0.1918  1088.2734  0.137363 -418.001964 -417.994028 -417.993084 -418.034393  30.120 -1686.020674 -1696.149924 -1705.632840 -1569.870013
74013    gdb_74014              CC1=C2COC2C(=O)C1       2.13757    1.863350    1.091290   3.9311   76.58 -0.2352 -0.0251  0.2101  1100.6662  0.135100 -421.808102 -421.800037 -421.799093 -421.840919  30.083 -1725.245634 -1735.294563 -1744.777479 -1609.698637
74014    gdb_74015              CC1=C2COC2C(=O)N1       2.23793    1.909350    1.106480   4.5507   73.36 -0.2172 -0.0262  0.1910  1064.7385  0.124727 -437.876605 -437.868782 -437.867838 -437.908996  29.259 -1619.627712 -1628.939318 -1637.829238 -1510.190770
74015    gdb_74016               CC1=C2CCC2C2CC12       2.32002    1.896910    1.226600   0.2438   89.79 -0.2087  0.0254  0.2341  1089.7154  0.184112 -349.932410 -349.924538 -349.923593 -349.964380  31.913 -2075.916489 -2089.641993 -2101.496266 -1933.608115
74016    gdb_74017               CC1=C2CCC2C2NC12       2.34151    1.944980    1.249550   1.0527   86.37 -0.2141  0.0202  0.2343  1059.9916  0.172818 -365.972200 -365.964457 -365.963513 -366.004126  31.023 -1952.280900 -1965.198173 -1976.460077 -1816.322290
74017    gdb_74018               CC1=C2CCC2C2OC12       2.35900    1.965740    1.256930   1.4377   82.24 -0.2247  0.0075  0.2322  1039.5360  0.160124 -385.856148 -385.848505 -385.847561 -385.888037  30.243 -1891.728164 -1903.819635 -1914.488543 -1762.483901
74018    gdb_74019               CC1=C2COC2C2CC12       2.41916    1.924000    1.265310   1.8229   82.00 -0.2230  0.0061  0.2291  1033.6444  0.160387 -385.845690 -385.838061 -385.837117 -385.877555  30.186 -1885.165675 -1897.265931 -1907.934839 -1755.906351
74019    gdb_74020               CC1=C2COC2C2NC12       2.47203    1.926600    1.267410   2.5497   78.70 -0.2276  0.0019  0.2295  1015.3744  0.148854 -401.881044 -401.873518 -401.872574 -401.912893  29.378 -1758.746457 -1770.022166 -1780.098078 -1635.854467
74020    gdb_74021               CC1=C2COC2C2OC12       2.49540    1.941250    1.272160   2.6327   74.67 -0.2393 -0.0111  0.2282   996.7880  0.136072 -421.763482 -421.756028 -421.755084 -421.795342  28.632 -1697.246183 -1707.678520 -1717.161436 -1581.098659
74021    gdb_74022                CC1=C2CCC2CC1=O       2.76940    1.516340    1.043800   3.7283   85.11 -0.2310 -0.0328  0.1981  1158.3951  0.159613 -385.913781 -385.905441 -385.904497 -385.947061  31.496 -1927.893391 -1939.547488 -1950.216396 -1799.521992
74022    gdb_74023                CC1=C2CCC2NC1=O       2.83196    1.573480    1.082160   4.0166   81.09 -0.2381 -0.0206  0.2174  1113.1124  0.148915 -401.979630 -401.971556 -401.970612 -402.012336  30.758 -1820.610059 -1831.541894 -1841.617806 -1698.255845
74023    gdb_74024                CC1=C2CCC2OC1=N       2.80434    1.617930    1.105400   3.3748   83.08 -0.2325 -0.0249  0.2077  1102.8257  0.148574 -401.952341 -401.944381 -401.943437 -401.984867  30.459 -1803.485966 -1814.489337 -1824.565249 -1681.018800
74024    gdb_74025                CC1=C2CCC2OC1=O       2.81682    1.620490    1.109040   4.8074   77.00 -0.2548 -0.0373  0.2175  1082.5265  0.136453 -421.855157 -421.847324 -421.846380 -421.887711  29.468 -1754.773070 -1764.967581 -1774.450497 -1639.061038
74025    gdb_74026                CC1=C2COC2CC1=O       2.87701    1.518220    1.050050   2.5692   77.27 -0.2417 -0.0484  0.1933  1113.7065  0.135594 -421.823958 -421.815856 -421.814912 -421.857104  29.908 -1735.195417 -1745.221128 -1754.704044 -1619.854870
74026    gdb_74027                CC1=C2NCC2CC1=O       2.83008    1.528580    1.044780   4.4959   82.23 -0.2150 -0.0169  0.1982  1133.8833  0.148881 -401.959952 -401.951785 -401.950841 -401.993188  30.631 -1808.261937 -1819.135413 -1829.211325 -1686.240302
74027    gdb_74028                CC1=C2NCC2NC1=O       2.88095    1.577850    1.076630   4.5311   78.38 -0.2262 -0.0227  0.2035  1094.6813  0.137174 -418.012562 -418.004446 -418.003502 -418.045616  30.305 -1692.671015 -1702.687313 -1712.170229 -1576.912547
74028    gdb_74029                CC1=C2NCC2OC1=N       2.85337    1.620830    1.099560   3.5971   80.40 -0.2233 -0.0270  0.1963  1084.6321  0.136875 -417.983536 -417.975596 -417.974652 -418.016136  29.998 -1674.456938 -1684.583679 -1694.066595 -1558.413581
74029    gdb_74030                CC1=C2NCC2OC1=O       2.87009    1.618730    1.099600   4.9852   74.56 -0.2385 -0.0383  0.2003  1066.7126  0.124601 -437.887206 -437.879306 -437.878361 -437.920031  29.160 -1626.279935 -1635.543223 -1644.432515 -1517.115332
74030    gdb_74031                 CC1=C2CCC2CCC1       2.06953    1.799700    1.037110   0.1370   93.85 -0.2161  0.0328  0.2489  1231.0351  0.207797 -351.172020 -351.163463 -351.162519 -351.204772  34.102 -2225.931300 -2241.004066 -2254.044958 -2070.742677
74031    gdb_74032                 CC1=C2CCC2COC1       2.15405    1.829030    1.063350   1.4615   86.73 -0.2246  0.0255  0.2501  1172.6174  0.183844 -387.085727 -387.077388 -387.076443 -387.118371  32.530 -2035.448433 -2048.880263 -2060.734536 -1893.306977
74032    gdb_74033                 CC1=C2CCC2OCC1       2.16004    1.854920    1.096570   1.4196   86.49 -0.2238  0.0223  0.2461  1155.3191  0.183804 -387.087410 -387.079090 -387.078146 -387.120042  32.605 -2036.504531 -2049.948284 -2061.803184 -1894.355545
74033    gdb_74034                 CC1=C2COC2CCC1       2.16267    1.793270    1.050450   2.0381   85.84 -0.2265  0.0219  0.2484  1181.1536  0.184029 -387.088554 -387.080251 -387.079307 -387.121147  32.429 -2037.222401 -2050.676822 -2062.531722 -1895.048942
74034    gdb_74035                 CC1=C2COC2COC1       2.24811    1.828450    1.078730   2.1188   78.84 -0.2337  0.0127  0.2464  1122.7006  0.159963 -423.000259 -422.992154 -422.991210 -423.032782  30.900 -1845.483261 -1857.284195 -1867.953103 -1716.380815
74035    gdb_74036             CC1=C2CCC3C(C1)C23       2.54382    1.943810    1.382530   0.4491   88.71 -0.2105  0.0041  0.2146  1017.1358  0.184964 -349.929228 -349.921736 -349.920792 -349.960724  30.953 -2073.919755 -2087.883713 -2099.738613 -1931.313942
74036    gdb_74037             CC1=C2COC3C(C1)C23       2.67488    1.965370    1.409390   1.3034   81.46 -0.2139 -0.0147  0.1992   970.3158  0.160833 -385.840669 -385.833420 -385.832475 -385.872027  29.452 -1882.014953 -1894.353662 -1905.021943 -1752.437482
74037    gdb_74038                CC1=C2CCC=C2CC1       2.71529    1.527130    1.007590   0.3562   96.56 -0.1874  0.0059  0.1933  1221.7368  0.184290 -349.999122 -349.990653 -349.989709 -350.032400  32.411 -2117.778869 -2131.129751 -2142.984651 -1976.291277
74038    gdb_74039                CC1=C2CCN=C2OC1       2.95933    1.567270    1.051320   4.2897   82.98 -0.2219 -0.0165  0.2054  1133.6877  0.149621 -401.984687 -401.976847 -401.975903 -402.017157  29.505 -1823.783372 -1834.862044 -1844.937956 -1701.281065
74039    gdb_74040              C1CN=C2C1=C(CO2)N       3.03686    1.576310    1.059120   5.5145   80.09 -0.1996  0.0039  0.2036  1098.6868  0.139204 -418.034923 -418.027369 -418.026425 -418.066864  29.216 -1706.702743 -1717.071702 -1726.554618 -1590.245858
74040    gdb_74041                 CC1=C2CCCC2CC1       2.57908    1.495080    1.010080   0.2143   93.13 -0.2129  0.0320  0.2449  1255.1456  0.208230 -351.196235 -351.187674 -351.186730 -351.229269  33.659 -2241.126431 -2256.196687 -2269.237579 -2086.114765
74041    gdb_74042                 CC1=C2CCCC2OC1       2.62134    1.554990    1.051380   1.8336   85.92 -0.2199  0.0220  0.2419  1190.5909  0.184168 -387.113890 -387.105489 -387.104545 -387.146960  32.127 -2053.120969 -2066.513894 -2078.368794 -1911.246832
74042    gdb_74043                 CC1=C2CCOC2CC1       2.68277    1.531310    1.039880   1.6127   85.84 -0.2258  0.0237  0.2495  1194.6873  0.184242 -387.114798 -387.106407 -387.105462 -387.147935  32.074 -2053.690747 -2067.089947 -2078.944220 -1911.858653
74043    gdb_74044                 CC1=C2CCOC2OC1       2.64798    1.653300    1.122330   3.3303   78.48 -0.2422  0.0066  0.2488  1108.1977  0.160433 -423.035982 -423.027872 -423.026928 -423.068884  30.398 -1867.899765 -1879.697562 -1890.366470 -1739.035144
74044    gdb_74045                 CC1=C2COCC2CC1       2.65241    1.514480    1.026380   1.8041   85.74 -0.2249  0.0214  0.2463  1199.8444  0.184421 -387.111658 -387.103334 -387.102390 -387.144539  31.969 -2051.720369 -2065.161612 -2077.016512 -1909.727633
74045    gdb_74046                 CC1=C2COCC2OC1       2.70584    1.573740    1.067470   2.2876   78.59 -0.2331  0.0090  0.2422  1136.7316  0.160238 -423.026688 -423.018536 -423.017592 -423.059553  30.477 -1862.067697 -1873.839138 -1884.508046 -1733.179858
74046    gdb_74047             CC1=CC(=O)C(=N)NC1       3.01211    1.362380    0.950570   5.8305   80.57 -0.2279 -0.0690  0.1589  1203.7176  0.137101 -418.054969 -418.046456 -418.045512 -418.088606  31.218 -1719.281789 -1729.048966 -1738.531882 -1603.889159
74047    gdb_74048             CC1=CC(=O)C(=N)OC1       2.97510    1.388930    0.959090   6.3373   77.17 -0.2514 -0.0738  0.1776  1182.0863  0.123833 -437.919161 -437.910676 -437.909732 -437.953343  30.317 -1646.331985 -1655.228180 -1664.118100 -1538.018911
74048    gdb_74049             CC1=CC(=O)C(=O)CC1       2.81846    1.352950    0.951400   6.0402   78.47 -0.2307 -0.0810  0.1497  1209.9118  0.135501 -421.880413 -421.871986 -421.871042 -421.913819  31.074 -1770.621438 -1780.443208 -1789.926124 -1655.444043
74049    gdb_74050             CC1=CC(=O)C(=O)NC1       2.99180    1.358380    0.945070   7.2393   75.62 -0.2365 -0.0718  0.1647  1191.1215  0.124641 -437.949779 -437.941387 -437.940442 -437.983257  30.440 -1665.545055 -1674.499609 -1683.388901 -1556.790216
74050    gdb_74051             NC1=CC(=O)C(=N)NC1       3.03030    1.395580    0.965600   7.5529   78.32 -0.2257 -0.0479  0.1777  1156.4347  0.126840 -434.112073 -434.103933 -434.102988 -434.144773  30.971 -1606.510891 -1615.622949 -1624.512242 -1496.907659
74051    gdb_74052             NC1=CC(=O)C(=N)OC1       2.99393    1.422250    0.974670   8.0029   75.11 -0.2356 -0.0537  0.1819  1135.2222  0.113467 -453.975634 -453.967520 -453.966575 -454.008672  30.183 -1533.165129 -1541.404950 -1549.701246 -1430.511560
74052    gdb_74053             C1CC(=O)C(=O)C=C1N       2.84697    1.382140    0.962530   8.1738   77.00 -0.2165 -0.0598  0.1567  1165.1671  0.124959 -437.940410 -437.932106 -437.931162 -437.973472  31.094 -1659.665924 -1668.675698 -1677.565618 -1550.650040
74053    gdb_74054           C1C(=CC(=O)C(=O)N1)N       3.00987    1.387380    0.955710   8.8982   73.43 -0.2257 -0.0516  0.1741  1147.5605  0.114018 -454.006028 -453.997810 -453.996866 -454.039203  30.426 -1552.237638 -1560.412198 -1568.709122 -1449.670037
74054    gdb_74055              CC1(CC(=CC1=O)N)C       2.53190    1.363410    1.102300   5.7500   84.27 -0.2142 -0.0087  0.2055  1190.1025  0.170515 -403.210113 -403.200671 -403.199727 -403.244005  36.172 -1964.897596 -1976.748104 -1988.010008 -1829.916645
74055    gdb_74056              CC1(O)CC(N)=CC1=O       2.61794    1.386410    1.117520   5.6350   77.31 -0.2226 -0.0179  0.2047  1137.1820  0.147109 -439.139112 -439.130071 -439.129127 -439.172468  34.715 -1784.010597 -1794.335003 -1804.410915 -1661.808239
74056    gdb_74057            CC1=CC(=O)C(C1)(C)C       2.51291    1.333300    1.086190   3.8885   86.47 -0.2286 -0.0370  0.1917  1236.4010  0.181053 -387.150846 -387.141221 -387.140277 -387.185146  36.180 -2076.311192 -2088.936045 -2100.790945 -1935.208891
74057    gdb_74058            CC1=CC(=O)C(N1)(C)C       2.53533    1.399450    1.128720   4.9149   83.58 -0.2113 -0.0210  0.1903  1186.3078  0.169558 -403.208290 -403.198698 -403.197754 -403.242152  36.114 -1963.753647 -1975.510029 -1986.771933 -1828.753871
74058    gdb_74059            CC1=CC(=O)C(C)(O)C1       2.59192    1.354820    1.100090   3.5703   79.48 -0.2363 -0.0475  0.1888  1184.1142  0.157540 -423.078247 -423.069013 -423.068069 -423.112037  34.799 -1894.421433 -1905.513910 -1916.182818 -1766.114040
74059    gdb_74060             CC1=CC(=O)C(C1)C#C       2.77500    1.253580    0.926650   4.2750   83.11 -0.2338 -0.0452  0.1887  1260.7509  0.134309 -384.701861 -384.693018 -384.692074 -384.735885  32.631 -1795.254303 -1804.815658 -1814.298574 -1680.720733
74060    gdb_74061             CC1=CC(=O)C(C1)C#N       2.76513    1.266470    0.932930   6.6186   78.03 -0.2583 -0.0622  0.1961  1231.0650  0.124108 -400.809131 -400.800677 -400.799733 -400.842907  30.497 -1713.963022 -1722.879298 -1731.769218 -1605.651204
74061    gdb_74062             NC1=CC(=O)C(C1)C#C       2.77285    1.286000    0.942070   6.2045   80.94 -0.2204 -0.0163  0.2041  1212.2343  0.123841 -400.761291 -400.752629 -400.751684 -400.794880  32.622 -1683.942992 -1692.728745 -1701.618038 -1575.513829
74062    gdb_74063             NC1=CC(=O)C(C1)C#N       2.75752    1.302200    0.950300   8.3986   75.89 -0.2419 -0.0321  0.2099  1181.5343  0.113602 -416.869479 -416.861159 -416.860215 -416.902900  30.528 -1603.227764 -1611.338946 -1619.635870 -1501.070554
74063    gdb_74064             CC1=CC(=N)N(C1)C=O       3.51105    1.182710    0.894510   6.6839   80.89 -0.2390 -0.0369  0.2022  1265.2507  0.136115 -418.056726 -418.048156 -418.047211 -418.090210  31.076 -1720.384322 -1730.115732 -1739.598020 -1604.895683
74064    gdb_74065             CC1=CC(=O)C(C1)C=O       2.28810    1.424050    0.972400   3.7041   77.58 -0.2439 -0.0519  0.1920  1213.8385  0.134617 -421.885342 -421.876688 -421.875744 -421.919320  31.188 -1773.714429 -1783.393756 -1792.876672 -1658.895970
74065    gdb_74066             CC1=CC(=O)N(C1)C=N       3.54339    1.184180    0.897450   6.3140   80.50 -0.2354 -0.0369  0.1985  1269.1918  0.136101 -418.059098 -418.050403 -418.049459 -418.092792  31.225 -1721.872773 -1731.525744 -1741.008660 -1606.515911
74066    gdb_74067             CC1=CC(=O)N(C1)C=O       3.56728    1.184030    0.898890   7.1223   75.28 -0.2453 -0.0494  0.1959  1244.8224  0.123746 -437.959547 -437.951063 -437.950119 -437.992992  30.245 -1671.674563 -1680.571386 -1689.461306 -1562.899016
74067    gdb_74068             NC1=CC(=N)N(C1)C=O       3.52551    1.204000    0.903100   8.1853   78.43 -0.2227 -0.0152  0.2075  1220.5313  0.125541 -434.109651 -434.101330 -434.100385 -434.142693  30.974 -1604.991064 -1613.989544 -1622.878836 -1495.602441
74068    gdb_74069             NC1=CC(=O)C(C1)C=O       2.29833    1.464960    0.989970   5.4375   75.41 -0.2277 -0.0272  0.2005  1165.5071  0.124232 -437.945927 -437.937481 -437.936537 -437.979448  31.121 -1663.127891 -1672.048559 -1680.938479 -1554.400034
74069    gdb_74070             NC1=CC(=O)N(C1)C=N       3.55521    1.206550    0.906420   7.7920   78.26 -0.2257 -0.0153  0.2104  1223.9232  0.125521 -434.113015 -434.104557 -434.103612 -434.146260  31.156 -1607.102005 -1616.014515 -1624.903808 -1497.840765
74070    gdb_74071             C1C(=CC(=O)N1C=O)N       3.57510    1.207730    0.908270   8.8257   73.20 -0.2358 -0.0265  0.2093  1198.9951  0.113143 -454.014584 -454.006320 -454.005375 -454.047570  30.235 -1557.606605 -1565.752299 -1574.048596 -1454.920405
74071    gdb_74072              CC12CC1C(N)=CC2=O       2.67785    1.537090    1.129090   5.7110   81.13 -0.2142 -0.0165  0.1977  1105.8951  0.148240 -401.986881 -401.978442 -401.977498 -402.019368  32.934 -1825.160127 -1835.862921 -1845.938833 -1702.668488
74072    gdb_74073              CC12NC1C(N)=CC2=O       2.72721    1.550970    1.125730   5.6910   77.73 -0.2162 -0.0240  0.1922  1088.8407  0.136707 -418.021980 -418.013687 -418.012743 -418.054380  32.134 -1698.580894 -1708.486124 -1717.969040 -1582.412036
74073    gdb_74074              CC12OC1C(N)=CC2=O       2.77273    1.559930    1.123620   5.5204   73.82 -0.2226 -0.0365  0.1860  1073.3152  0.123763 -437.903853 -437.895561 -437.894617 -437.936323  31.627 -1636.726077 -1645.743381 -1654.633301 -1527.338708
74074    gdb_74075            CC1=CC(=O)C2(C)CC12       2.67163    1.499110    1.109040   3.9481   83.27 -0.2315 -0.0425  0.1890  1150.4977  0.158718 -385.928441 -385.919755 -385.918811 -385.961418  33.043 -1937.092673 -1948.529652 -1959.198560 -1808.531139
74075    gdb_74076            CC1=CC(=O)C2(C)CN12       2.71337    1.571080    1.146590   3.3257   79.95 -0.2353 -0.0443  0.1910  1104.7272  0.146955 -401.971824 -401.963281 -401.962336 -402.004713  32.145 -1815.711724 -1826.349257 -1836.424541 -1693.472343
74076    gdb_74077            CC1=CC(=O)C2(C)NC12       2.71780    1.511790    1.107610   4.2048   79.73 -0.2282 -0.0491  0.1790  1133.0957  0.147106 -401.963706 -401.955121 -401.954177 -401.996618  32.356 -1810.617606 -1821.228783 -1831.304695 -1688.392658
74077    gdb_74078            CC1=CC(=O)C2(C)OC12       2.76160    1.518040    1.105530   3.8241   75.63 -0.2374 -0.0623  0.1752  1118.2998  0.134194 -421.844963 -421.836397 -421.835452 -421.877945  31.792 -1748.376243 -1758.110791 -1767.593079 -1632.932785
74078    gdb_74079            CC1=CC(=O)C2(O)CC12       2.79242    1.515940    1.120190   3.5562   76.26 -0.2446 -0.0546  0.1900  1096.9020  0.135064 -421.850147 -421.841888 -421.840944 -421.882639  31.724 -1751.629250 -1761.556442 -1771.039358 -1635.878312
74079    gdb_74080            NC1=CC(=O)C2(O)CC12       2.81094    1.555630    1.140620   5.7516   74.16 -0.2198 -0.0266  0.1932  1051.8312  0.124516 -437.910353 -437.902251 -437.901306 -437.942493  31.675 -1640.804886 -1649.941417 -1658.830709 -1531.210439
74080    gdb_74081            CC1=CC(=O)C2(C1)CC2       2.94926    1.354080    1.013300   4.0303   84.70 -0.2321 -0.0358  0.1962  1208.8541  0.159300 -385.931948 -385.923523 -385.922579 -385.964958  32.231 -1939.293347 -1950.894106 -1961.563014 -1810.752521
74081    gdb_74082            CC1=CC(=O)C2(N1)CC2       2.93160    1.430970    1.048720   5.0189   81.97 -0.2106 -0.0232  0.1874  1160.8540  0.147690 -401.984031 -401.975616 -401.974672 -402.016920  32.161 -1823.371727 -1834.089580 -1844.165492 -1701.132346
74082    gdb_74083            CC1=CC(=O)C2(CN2)C1       3.02422    1.361540    1.019580   3.6009   81.43 -0.2409 -0.0462  0.1947  1182.2831  0.148252 -401.973593 -401.965355 -401.964411 -402.006437  31.205 -1816.821788 -1827.650710 -1837.726622 -1694.554169
74083    gdb_74084            CC1=CC(=O)C2(CO2)C1       2.97619    1.375720    1.015880   4.7207   77.52 -0.2357 -0.0510  0.1848  1169.0960  0.135004 -421.847976 -421.839741 -421.838797 -421.880996  30.729 -1750.266928 -1760.209181 -1769.692097 -1634.847315
74084    gdb_74085              C1CC12CC(=CC2=O)N       2.96907    1.386020    1.027590   5.8247   82.44 -0.2185 -0.0092  0.2093  1162.2370  0.148794 -401.990151 -401.981937 -401.980992 -402.022720  32.188 -1827.212082 -1838.056065 -1848.131349 -1704.771898
74085    gdb_74086            NC1=CC(=O)C2(CN2)C1       3.04737    1.394950    1.034640   5.5684   79.22 -0.2261 -0.0178  0.2083  1134.9921  0.137765 -418.033374 -418.025309 -418.024365 -418.065831  31.193 -1705.730732 -1715.779033 -1725.261949 -1589.597641
74086    gdb_74087            NC1=CC(=O)C2(CO2)C1       2.99406    1.410510    1.030820   6.5426   75.49 -0.2217 -0.0222  0.1995  1122.1914  0.124522 -437.907756 -437.899705 -437.898761 -437.940361  30.711 -1639.175245 -1648.343779 -1657.233699 -1529.872590
74087    gdb_74088              CC12CC1C(=O)C=C2N       2.60766    1.561210    1.136870   5.9714   80.72 -0.2121 -0.0160  0.1961  1098.1015  0.148248 -401.984732 -401.976345 -401.975400 -402.017096  32.953 -1823.811610 -1834.547034 -1844.622319 -1701.242787
74088    gdb_74089              CC12CN1C(=O)C=C2N       2.67087    1.626260    1.168360   6.7125   76.85 -0.2238 -0.0193  0.2046  1058.8056  0.136434 -418.032349 -418.024077 -418.023133 -418.064641  32.099 -1705.087535 -1715.005942 -1724.488858 -1588.850905
74089    gdb_74090              CC12NC1C(=O)C=C2N       2.65232    1.575910    1.135400   6.1011   77.35 -0.2155 -0.0238  0.1917  1080.1778  0.136759 -418.019691 -418.011465 -418.010521 -418.051977  32.100 -1697.144526 -1707.091799 -1716.574715 -1580.904131
74090    gdb_74091              CC12OC1C(=O)C=C2N       2.70224    1.587310    1.132030   5.9894   73.48 -0.2224 -0.0364  0.1860  1064.1914  0.123789 -437.901679 -437.893455 -437.892511 -437.934018  31.609 -1635.361873 -1644.421847 -1653.311767 -1525.892300
74091    gdb_74092              CC1=CC(=O)C2CC12C       2.53586    1.542480    1.124570   4.2905   83.05 -0.2303 -0.0418  0.1885  1134.3324  0.158852 -385.926640 -385.918091 -385.917147 -385.959359  32.967 -1935.962529 -1947.485477 -1958.154385 -1807.239098
74092    gdb_74093              CC1=CC(=O)C2CC12O       2.60038    1.561660    1.130690   4.6777   75.82 -0.2347 -0.0481  0.1866  1087.1880  0.134989 -421.847088 -421.838782 -421.837837 -421.879595  31.908 -1749.709700 -1759.607400 -1769.089688 -1633.968175
74093    gdb_74094              CC1=CC(=O)C2NC12C       2.57986    1.558000    1.122430   4.6231   79.49 -0.2276 -0.0485  0.1791  1116.4137  0.147157 -401.961671 -401.953182 -401.952238 -401.994425  32.307 -1809.340625 -1820.012043 -1830.087955 -1687.016531
74094    gdb_74095              CC1=CC(=O)C2OC12C       2.62182    1.570650    1.118540   4.2841   75.43 -0.2376 -0.0621  0.1755  1100.7471  0.134278 -421.842900 -421.834458 -421.833514 -421.875670  31.714 -1747.081692 -1756.894051 -1766.376967 -1631.505202
74095    gdb_74096              CC1=CC(=O)N2CC12C       2.60376    1.603980    1.153590   5.0947   79.33 -0.2448 -0.0447  0.2000  1095.9215  0.147115 -401.975109 -401.966694 -401.965750 -402.007752  32.028 -1817.773091 -1828.490945 -1838.566857 -1695.379343
74096    gdb_74097              NC1=CC(=O)C2CC12O       2.72396    1.571070    1.140040   5.7335   73.66 -0.2155 -0.0243  0.1912  1050.4922  0.124783 -437.906327 -437.898355 -437.897411 -437.938360  31.427 -1638.278534 -1647.496642 -1656.386562 -1528.616944
74097    gdb_74098              CC1=CC(=O)C2CC1C2       2.54660    1.667780    1.201700   4.0920   82.75 -0.2301 -0.0414  0.1887  1079.2027  0.161198 -385.919304 -385.911702 -385.910758 -385.951141  30.325 -1931.359123 -1943.476322 -1954.145230 -1802.082229
74098    gdb_74099              CC1=CC(=O)C2CC1O2       2.62842    1.693600    1.221550   4.1070   75.26 -0.2283 -0.0536  0.1747  1037.3015  0.136768 -421.834023 -421.826543 -421.825599 -421.865865  29.073 -1741.511295 -1751.927317 -1761.410233 -1625.352476
74099    gdb_74100              NC1=CC(=O)C2CC1C2       2.58429    1.701500    1.218870   5.7935   80.64 -0.2124 -0.0151  0.1973  1039.1194  0.150601 -401.977620 -401.970206 -401.969262 -402.009086  30.249 -1819.348766 -1830.694757 -1840.770669 -1696.216440
74100    gdb_74101              NC1=CC(=O)C2CC1N2       2.62543    1.719430    1.230830   5.8450   77.14 -0.2128 -0.0197  0.1931  1016.8321  0.139119 -418.008489 -418.001216 -418.000272 -418.039875  29.500 -1690.115170 -1700.660459 -1710.143375 -1573.310018
74101    gdb_74102              NC1=CC(=O)C2CC1O2       2.66781    1.729800    1.239790   5.6737   73.32 -0.2148 -0.0278  0.1870   997.0285  0.126293 -437.892365 -437.885148 -437.884203 -437.923745  28.871 -1629.517254 -1639.209130 -1648.098423 -1519.445900
74102    gdb_74103              CC1=CC(=O)C2CC2C1       2.39560    1.601040    1.071310   4.1959   83.67 -0.2297 -0.0385  0.1912  1155.5586  0.160432 -385.928439 -385.920377 -385.919433 -385.960936  31.422 -1937.091418 -1948.919962 -1959.588870 -1808.228679
74103    gdb_74104              CC1=CC(=O)C2CC2N1       2.49445    1.630970    1.081330   5.6832   80.89 -0.2051 -0.0203  0.1848  1123.9016  0.148954 -401.982177 -401.974068 -401.973124 -402.014726  31.403 -1822.208325 -1833.118196 -1843.194108 -1699.755591
74104    gdb_74105              CC1=CC(=O)C2CN2C1       2.45323    1.637460    1.091330   3.8812   80.56 -0.2314 -0.0481  0.1834  1121.1258  0.148479 -401.959895 -401.951951 -401.951007 -401.992293  30.595 -1808.226169 -1819.239580 -1829.315492 -1685.678682
74105    gdb_74106              CC1=CC(=O)C2NC2C1       2.42819    1.617970    1.073290   4.1855   80.43 -0.2303 -0.0425  0.1878  1135.3184  0.148958 -401.967610 -401.959669 -401.958725 -402.000066  30.619 -1813.067401 -1824.082694 -1834.158606 -1690.556309
74106    gdb_74107              CC1=CC(=O)C2OC2C1       2.46413    1.625960    1.079290   4.3345   76.74 -0.2417 -0.0535  0.1882  1114.5267  0.136075 -421.849760 -421.841894 -421.840950 -421.882200  29.895 -1751.386404 -1761.560208 -1771.043124 -1635.602836
74107    gdb_74108              CC1=CC(=O)N2CC2C1       2.66400    1.567780    1.057740   4.7488   79.88 -0.2388 -0.0362  0.2026  1137.9085  0.148569 -401.968441 -401.960410 -401.959466 -402.001243  30.546 -1813.588861 -1824.547678 -1834.623590 -1691.294887
74108    gdb_74109              NC1=CC(=O)C2CC2C1       2.42541    1.630040    1.082680   5.5226   81.58 -0.2155 -0.0176  0.1979  1115.8854  0.149969 -401.985458 -401.977642 -401.976698 -402.017535  31.225 -1824.267182 -1835.360914 -1845.436826 -1701.518264
74109    gdb_74110              NC1=CC(=O)C2CN2C1       2.48281    1.669830    1.104540   5.4245   78.43 -0.2214 -0.0257  0.1957  1080.9338  0.138010 -418.017347 -418.009642 -418.008698 -418.049311  30.436 -1695.673645 -1705.947850 -1715.430766 -1579.231193
74110    gdb_74111              NC1=CC(=O)C2NC2C1       2.45606    1.648810    1.082110   5.4221   78.42 -0.2132 -0.0220  0.1912  1096.6221  0.138464 -418.024870 -418.017148 -418.016204 -418.056929  30.488 -1700.394395 -1710.657932 -1720.140848 -1584.011556
74111    gdb_74112              NC1=CC(=O)C2OC2C1       2.49049    1.658150    1.088310   5.8489   74.71 -0.2214 -0.0324  0.1890  1075.7997  0.125545 -437.907308 -437.899637 -437.898693 -437.939361  29.831 -1638.894121 -1648.301108 -1657.191028 -1529.245081
74112    gdb_74113              NC1=CC(=O)N2CC2C1       2.66203    1.606340    1.067340   6.2724   77.88 -0.2194 -0.0180  0.2014  1098.3167  0.137957 -418.024902 -418.017060 -418.016115 -418.057537  30.409 -1700.414476 -1710.602712 -1720.085000 -1584.393082
74113    gdb_74114              CC1=CC(=O)C2CCC12       2.31128    1.744970    1.104960   4.1086   82.90 -0.2269 -0.0366  0.1903  1122.8361  0.160232 -385.927470 -385.919338 -385.918394 -385.960534  30.914 -1936.483361 -1948.267980 -1958.936888 -1807.976421
74114    gdb_74115              CC1=CC(=O)C2COC12       2.40585    1.770270    1.129180   2.7265   75.72 -0.2401 -0.0495  0.1906  1070.9720  0.136535 -421.846726 -421.838934 -421.837990 -421.879233  29.175 -1749.482542 -1759.702781 -1769.185697 -1633.741017
74115    gdb_74116              CC1=CC(=O)C2OCC12       2.39230    1.771710    1.127420   5.1754   76.11 -0.2293 -0.0505  0.1788  1074.4764  0.136455 -421.842188 -421.834393 -421.833449 -421.874675  29.187 -1746.634906 -1756.853263 -1766.336179 -1630.880831
74116    gdb_74117              CC1=CC(=O)N2CCC12       2.48660    1.751940    1.121970   4.7745   79.17 -0.2368 -0.0281  0.2087  1091.7920  0.149272 -401.982538 -401.974712 -401.973768 -402.014903  29.759 -1822.434856 -1833.522312 -1843.598224 -1699.866660
74117    gdb_74118              NC1=CC(=O)C2CCC12       2.33857    1.784280    1.119620   5.8875   80.58 -0.2124 -0.0085  0.2040  1083.1356  0.149668 -401.986385 -401.978423 -401.977478 -402.019080  30.908 -1824.848883 -1835.850998 -1845.926283 -1702.487765
74118    gdb_74119              NC1=CC(=O)C2COC12       2.42711    1.811860    1.142200   4.3868   73.57 -0.2257 -0.0234  0.2023  1033.2593  0.126185 -437.905853 -437.898337 -437.897393 -437.937925  28.921 -1637.981095 -1647.485346 -1656.375266 -1528.343978
74119    gdb_74120              NC1=CC(=O)C2OCC12       2.41259    1.814560    1.140660   7.1684   73.96 -0.2152 -0.0229  0.1923  1035.8972  0.125865 -437.901407 -437.893772 -437.892828 -437.933543  29.182 -1635.191190 -1644.620768 -1653.510688 -1525.594233
74120    gdb_74121              NC1=CC(=O)N2CCC12       2.51372    1.798340    1.141610   6.1767   76.53 -0.2208 -0.0060  0.2149  1048.8542  0.138677 -418.037611 -418.030029 -418.029085 -418.069515  29.674 -1708.389487 -1718.740876 -1728.223792 -1591.909384
74121    gdb_74122               CC1=CC(=O)C=CCC1       2.19951    1.570470    0.952800   4.4086   87.02 -0.2373 -0.0581  0.1792  1238.0330  0.160200 -385.930960 -385.922486 -385.921542 -385.964338  32.094 -1938.673368 -1950.243379 -1960.912287 -1810.363465
74122    gdb_74123               CC1=CC(=O)C=CCN1       2.33526    1.575300    0.982890   5.9216   84.21 -0.2125 -0.0434  0.1691  1193.3739  0.148910 -401.983500 -401.974976 -401.974032 -402.016713  32.030 -1823.038519 -1833.687975 -1843.763887 -1701.002451
74123    gdb_74124               CC1=CC(=O)C=CNC1       2.25629    1.606620    0.982760   5.9851   84.12 -0.2142 -0.0417  0.1726  1193.5138  0.149208 -401.982788 -401.974386 -401.973442 -402.015779  31.821 -1822.591733 -1833.317744 -1843.393656 -1700.416358
74124    gdb_74125             C1CC(=CC(=O)C=C1)N       2.24015    1.593320    0.964790   5.7823   85.23 -0.2140 -0.0403  0.1737  1196.1352  0.149719 -401.988379 -401.980143 -401.979199 -402.021229  31.921 -1826.100136 -1836.930314 -1847.006226 -1703.836282
74125    gdb_74126             C1C(=CC(=O)C=CN1)N       2.29587    1.626470    0.989150   6.7510   81.97 -0.2095 -0.0278  0.1818  1156.6248  0.138672 -418.036708 -418.028541 -418.027596 -418.069344  31.551 -1707.822847 -1717.807143 -1727.289431 -1591.802080
74126    gdb_74127             CC1=CC(=N)NC(=O)C1       1.97589    1.733560    0.933910   1.9248   81.05 -0.2510 -0.0396  0.2115  1215.2054  0.137320 -418.082589 -418.074336 -418.073392 -418.115741  30.998 -1736.613587 -1746.543917 -1756.026833 -1620.916615
74127    gdb_74128             CC1=CC(=N)OC(=O)C1       2.06736    1.721280    0.950130   3.8368   76.85 -0.2632 -0.0476  0.2156  1186.1500  0.124154 -437.953568 -437.945338 -437.944394 -437.987190  30.137 -1667.922687 -1676.978897 -1685.868817 -1559.258209
74128    gdb_74129    CC1=CC(=O)[CH-]C(=[NH2+])N1       1.89002    1.811940    0.932080   7.1271   80.68 -0.2037 -0.0020  0.2017  1217.4899  0.137546 -418.077371 -418.068875 -418.067931 -418.110176  32.503 -1733.339245 -1743.117091 -1752.600007 -1617.424528
74129    gdb_74130             CC1=CC(=O)CC(=O)C1       1.91723    1.707780    0.953680   4.2401   78.47 -0.2447 -0.0575  0.1872  1207.1180  0.135003 -421.892279 -421.883863 -421.882919 -421.925686  31.217 -1778.067459 -1787.896133 -1797.379049 -1662.890692
74130    gdb_74131             CC1=CC(=O)NC(=N)C1       1.97241    1.735350    0.933630   2.4128   79.72 -0.2511 -0.0470  0.2041  1215.4690  0.137156 -418.080407 -418.071997 -418.071053 -418.114989  31.057 -1735.244363 -1745.076174 -1754.559090 -1620.444729
74131    gdb_74132             CC1=CC(=O)OC(=N)C1       2.06780    1.731960    0.967030   4.1699   75.32 -0.2732 -0.0570  0.2162  1174.6548  0.124268 -437.952102 -437.943943 -437.942999 -437.985284  30.074 -1667.002759 -1676.103522 -1684.993442 -1558.062176
74132    gdb_74133             NC1=CC(=N)NC(=O)C1       1.98348    1.776750    0.943210   3.4582   78.83 -0.2185 -0.0239  0.1946  1175.1463  0.126696 -434.136994 -434.128951 -434.128007 -434.169795  30.910 -1622.149043 -1631.321970 -1640.211890 -1512.609189
74133    gdb_74134             NC1=CC(=N)OC(=O)C1       2.07597    1.764790    0.960100   5.4038   74.77 -0.2269 -0.0299  0.1970  1145.6494  0.113531 -454.008615 -454.000592 -453.999648 -454.041866  30.075 -1553.861004 -1562.157928 -1570.454852 -1451.341093
74134    gdb_74135             C1C(=O)CC(=O)C=C1N       1.92997    1.750090    0.965090   5.7584   76.64 -0.2310 -0.0328  0.1981  1165.4259  0.124565 -437.950857 -437.942663 -437.941719 -437.983815  31.092 -1666.221510 -1675.300310 -1684.190230 -1557.140366
74135    gdb_74136             NC1=CC(=O)NC(=N)C1       1.98073    1.785020    0.947960   4.0419   77.41 -0.2278 -0.0277  0.2001  1171.1792  0.126615 -434.137184 -434.129060 -434.128116 -434.170250  31.016 -1622.268270 -1631.390368 -1640.280288 -1512.894706
74136    gdb_74137    [NH3+]C1=CC(=O)NC(=O)[CH-]1       1.98020    1.764710    0.937960  12.3148   75.53 -0.1729 -0.0275  0.1453  1160.9805  0.114579 -453.968011 -453.959866 -453.958922 -454.001125  30.294 -1528.381628 -1536.601996 -1544.898920 -1425.775749
74137    gdb_74138             NC1=CC(=O)OC(=N)C1       2.07766    1.780000    0.980200   5.9425   73.09 -0.2390 -0.0347  0.2043  1131.7389  0.113729 -454.010409 -454.002440 -454.001495 -454.043149  30.053 -1554.986755 -1563.317564 -1571.613861 -1452.146187
74138    gdb_74139              CC1(CC(=O)C=C1N)C       2.46095    1.387730    1.105170   5.9189   83.85 -0.2135 -0.0079  0.2056  1180.7419  0.170466 -403.207097 -403.197709 -403.196764 -403.240948  36.238 -1963.005029 -1974.889422 -1986.150699 -1827.998350
74139    gdb_74140            CC1(C(=CC(=O)N1)N)C       2.49210    1.445050    1.142660   5.8670   79.44 -0.2183  0.0023  0.2206  1138.9674  0.159278 -419.271430 -419.262211 -419.261266 -419.304559  35.849 -1854.770394 -1865.871656 -1876.539937 -1725.688028
74140    gdb_74141              CC1(C)OC(=N)C=C1N       2.47287    1.494930    1.169340   6.0919   81.86 -0.2119  0.0015  0.2134  1129.5474  0.158959 -419.248058 -419.238909 -419.237965 -419.281212  35.485 -1840.104254 -1851.249441 -1861.918349 -1711.037575
74141    gdb_74142            CC1(C(=CC(=O)O1)N)C       2.48459    1.495400    1.172530   6.8000   75.72 -0.2314 -0.0078  0.2236  1106.7044  0.146806 -439.156150 -439.147143 -439.146198 -439.189190  34.539 -1794.702095 -1805.047836 -1815.123121 -1672.301445
74142    gdb_74143              CC1(O)CC(=O)C=C1N       2.58223    1.402550    1.118600   5.2186   76.98 -0.2181 -0.0148  0.2033  1128.1676  0.147268 -439.135888 -439.127034 -439.126090 -439.168877  34.571 -1781.987508 -1792.429258 -1802.505170 -1659.554855
74143    gdb_74144              CC1=CC(=N)OC1(C)C       2.40454    1.479850    1.151020   4.0277   84.89 -0.2359 -0.0197  0.2162  1166.3148  0.169604 -403.197837 -403.188464 -403.187520 -403.231405  35.567 -1957.194296 -1969.088101 -1980.350006 -1822.010032
74144    gdb_74145              CC1=CC(=O)CC1(C)C       2.38092    1.378300    1.088530   4.1656   86.34 -0.2289 -0.0366  0.1923  1218.0339  0.181057 -387.147463 -387.137897 -387.136953 -387.181920  36.234 -2074.188329 -2086.850205 -2098.705106 -1933.184547
74145    gdb_74146              CC1=CC(=O)CC1(C)O       2.44812    1.398520    1.097900   4.6837   79.22 -0.2334 -0.0410  0.1924  1169.9206  0.157135 -423.074143 -423.064764 -423.063819 -423.108062  35.270 -1891.846136 -1902.847624 -1913.515904 -1763.619692
74146    gdb_74147              CC1=CC(=O)NC1(C)C       2.42503    1.427530    1.123330   4.7500   82.35 -0.2351 -0.0182  0.2169  1177.8627  0.169634 -403.217504 -403.207835 -403.206891 -403.252088  36.155 -1969.535515 -1981.243578 -1992.505482 -1834.988801
74147    gdb_74148              CC1=CC(=O)OC1(C)C       2.41923    1.479350    1.154560   5.3472   78.53 -0.2589 -0.0334  0.2255  1143.9655  0.157491 -423.100222 -423.091003 -423.090058 -423.133710  34.560 -1908.210943 -1919.312833 -1929.981113 -1779.714043
74148    gdb_74149              CC1=CC(=N)OC11CC1       2.70357    1.540690    1.071880   4.7065   84.10 -0.2236 -0.0256  0.1981  1137.9810  0.147643 -401.967184 -401.958997 -401.958053 -401.999771  31.691 -1812.800082 -1823.661008 -1833.736920 -1690.371194
74149    gdb_74150              CC1=CC(=O)CC12CC2       2.73668    1.409450    1.016710   4.3193   85.02 -0.2284 -0.0364  0.1919  1188.6264  0.159081 -385.927212 -385.918769 -385.917825 -385.960413  32.454 -1936.321464 -1947.910928 -1958.579836 -1807.900492
74150    gdb_74151              CC1=CC(=O)CC11CN1       2.78513    1.417430    1.020240   4.5674   81.62 -0.2325 -0.0452  0.1873  1164.7982  0.147760 -401.967506 -401.959171 -401.958226 -402.000757  31.566 -1813.002140 -1823.770195 -1833.845479 -1690.989918
74151    gdb_74152              CC1=CC(=O)CC11CO1       2.84904    1.421650    1.025280   3.5203   77.43 -0.2400 -0.0505  0.1895  1143.5328  0.134977 -421.850901 -421.842699 -421.841755 -421.883853  30.856 -1752.102392 -1762.065352 -1771.548268 -1636.640108
74152    gdb_74153              CC1=CC(=O)NC12CC2       2.75171    1.473430    1.045830   4.8890   81.34 -0.2291 -0.0212  0.2078  1149.6447  0.147525 -401.992470 -401.983891 -401.982947 -402.025958  32.421 -1828.667275 -1839.282217 -1849.358129 -1706.803772
74153    gdb_74154              CC1=CC(=O)OC12CC2       2.71928    1.538580    1.073110   5.3923   77.64 -0.2520 -0.0365  0.2155  1115.7737  0.135534 -421.873486 -421.865457 -421.864513 -421.905996  30.663 -1766.274683 -1776.346202 -1785.829118 -1650.535040
74154    gdb_74155              NC1=CC(=N)OC11CC1       2.79756    1.551640    1.085710   5.9664   80.90 -0.2087 -0.0042  0.2045  1102.2856  0.136943 -418.019963 -418.012020 -418.011076 -418.052093  31.587 -1697.315209 -1707.440066 -1716.922982 -1580.976923
74155    gdb_74156              C1CC12CC(=O)C=C2N       2.84915    1.417040    1.030140   5.9160   82.31 -0.2145 -0.0104  0.2040  1152.3247  0.148591 -401.985333 -401.977140 -401.976196 -402.017947  32.346 -1824.188743 -1835.045904 -1845.121816 -1701.776798
74156    gdb_74157              NC1=CC(=O)CC11CN1       2.90608    1.424640    1.034060   6.1805   78.88 -0.2210 -0.0219  0.1991  1128.4178  0.137423 -418.024844 -418.016864 -418.015920 -418.057318  31.280 -1700.378080 -1710.479720 -1719.962636 -1584.255657
74157    gdb_74158              NC1=CC(=O)CC11CO1       2.99719    1.426540    1.043690   4.6958   74.98 -0.2266 -0.0255  0.2011  1103.8299  0.125035 -437.910909 -437.903190 -437.902246 -437.943048  30.199 -1641.153781 -1650.530648 -1659.420568 -1531.558706
74158    gdb_74159            C1CC12C(=CC(=O)N2)N       2.84484    1.487830    1.062380   5.8541   78.16 -0.2198 -0.0036  0.2162  1111.6556  0.137168 -418.045119 -418.037022 -418.036078 -418.077326  32.060 -1713.100825 -1723.129046 -1732.611962 -1596.810857
74159    gdb_74160            C1CC12C(=CC(=O)O2)N       2.81614    1.549570    1.087120   6.7173   74.54 -0.2309 -0.0140  0.2169  1079.8173  0.124835 -437.928056 -437.920263 -437.919319 -437.960083  30.614 -1651.913677 -1661.244109 -1670.134029 -1542.248322
74160    gdb_74161               CC1=CC(=N)OC1C#C       2.55661    1.430510    0.999040   3.6446   80.97 -0.2484 -0.0297  0.2187  1174.7187  0.123165 -400.741815 -400.733311 -400.732366 -400.775033  31.629 -1671.721627 -1680.606526 -1689.495819 -1563.059658
74161    gdb_74162       CC1=CC(=[NH2+])O[C-]1C#N       2.77283    1.341170    0.909760   6.2051   80.18 -0.2069 -0.0203  0.1866  1215.5371  0.112999 -416.862318 -416.853766 -416.852822 -416.895499  31.229 -1598.734172 -1606.699771 -1614.996695 -1496.426360
74162    gdb_74163               CC1=CC(=O)CC1C#C       2.67802    1.293000    0.939730   3.6646   82.61 -0.2373 -0.0445  0.1928  1231.4037  0.134366 -384.702336 -384.693528 -384.692584 -384.736206  32.631 -1795.552370 -1805.135688 -1814.618604 -1680.922163
74163    gdb_74164               CC1=CC(=O)CC1C#N       2.69806    1.299230    0.942980   3.3601   77.42 -0.2546 -0.0612  0.1934  1204.3179  0.124110 -400.809050 -400.800614 -400.799670 -400.842691  30.540 -1713.912194 -1722.839765 -1731.729685 -1605.515662
74164    gdb_74165               CC1=CC(=O)NC1C#C       2.51576    1.405310    0.990930   4.2884   78.12 -0.2454 -0.0290  0.2165  1178.0648  0.123333 -400.765790 -400.757094 -400.756150 -400.799233  32.177 -1686.766155 -1695.530573 -1704.420493 -1578.245376
74165    gdb_74166               CC1=CC(=O)OC1C#C       2.58120    1.427530    0.999880   5.1786   74.49 -0.2692 -0.0441  0.2251  1153.1436  0.111026 -420.643473 -420.635121 -420.634176 -420.676620  30.631 -1622.282075 -1630.373804 -1638.670100 -1520.313117
74166    gdb_74167               NC1=CC(=N)OC1C#C       2.70777    1.418470    1.003000   4.9958   78.38 -0.2205 -0.0078  0.2127  1142.8379  0.112675 -416.795733 -416.787544 -416.786599 -416.828462  31.336 -1556.951485 -1565.144870 -1573.441167 -1454.360039
74167    gdb_74168               NC1=CC(=O)CC1C#C       2.90590    1.273320    0.938150   5.3824   80.56 -0.2229 -0.0175  0.2054  1201.8158  0.124250 -400.762376 -400.753966 -400.753021 -400.795505  32.179 -1684.623839 -1693.567725 -1702.457017 -1575.906022
74168    gdb_74169               NC1=CC(=O)CC1C#N       2.90111    1.284310    0.943750   4.0833   75.43 -0.2394 -0.0342  0.2052  1173.6137  0.113844 -416.868634 -416.860533 -416.859589 -416.901656  30.228 -1602.697519 -1610.946125 -1619.243049 -1500.289933
74169    gdb_74170               NC1=CC(=O)NC1C#C       2.60785    1.411760    1.005510   5.5720   75.58 -0.2285 -0.0083  0.2202  1140.1805  0.112982 -416.820340 -416.812019 -416.811075 -416.853156  31.768 -1572.392599 -1580.503153 -1588.800077 -1469.855746
74170    gdb_74171               NC1=CC(=O)OC1C#C       2.73979    1.415130    1.004380   6.6145   72.04 -0.2414 -0.0200  0.2214  1120.7215  0.100583 -436.699916 -436.691885 -436.690941 -436.732545  30.354 -1509.096394 -1516.500373 -1524.204301 -1413.179761
74171    gdb_74172       CC1=CC(=[NH2+])O[C-]1C=O       2.25135    1.496800    0.904730   5.3801   81.27 -0.2037 -0.0347  0.1690  1235.3222  0.123788 -437.938676 -437.929954 -437.929010 -437.972135  31.876 -1658.577823 -1667.325298 -1676.215218 -1549.811061
74172    gdb_74173               CC1=CC(=O)CC1C=O       2.79157    1.238210    0.931560   2.1127   77.90 -0.2450 -0.0595  0.1856  1229.9813  0.134356 -421.881338 -421.872542 -421.871598 -421.915861  31.428 -1771.201883 -1780.792103 -1790.275019 -1656.725416
74173    gdb_74174       NC1=CC(=[NH2+])O[C-]1C=O       2.32125    1.490450    0.908950   6.3229   78.18 -0.1942 -0.0217  0.1725  1203.8603  0.113048 -453.988312 -453.979898 -453.978954 -454.021048  31.785 -1541.120688 -1549.172256 -1557.469180 -1438.277611
74174    gdb_74175               NC1=CC(=O)CC1C=O       3.23560    1.214690    0.935980   3.5471   75.04 -0.2270 -0.0545  0.1725  1191.9365  0.124269 -437.943306 -437.934987 -437.934043 -437.976944  30.760 -1661.483190 -1670.483551 -1679.373471 -1552.828751
74175    gdb_74176       [NH3+]C1=CC(=O)O[C-]1C=O       2.42407    1.424690    0.901740  13.0488   79.95 -0.1773 -0.0389  0.1384  1188.4085  0.100611 -473.805098 -473.797031 -473.796087 -473.837935  29.277 -1438.423193 -1445.803954 -1453.507882 -1342.381058
74176    gdb_74177              CC1=CC(=N)OC2CC12       2.49374    1.663280    1.088580   3.8662   82.67 -0.2305 -0.0254  0.2051  1120.7086  0.148736 -401.964042 -401.956141 -401.955197 -401.996435  30.760 -1810.828449 -1821.868843 -1831.944755 -1688.277824
74177    gdb_74178              CC1=CC(=O)CC2CC12       2.34964    1.626370    1.073330   4.1351   84.15 -0.2296 -0.0423  0.1873  1151.2945  0.160255 -385.927125 -385.919024 -385.918080 -385.959759  31.517 -1936.266871 -1948.070943 -1958.739851 -1807.490101
74178    gdb_74179              CC1=CC(=O)CC2CN12       2.55632    1.607280    1.053720   3.8030   81.56 -0.2300 -0.0429  0.1871  1132.2715  0.148181 -401.964185 -401.956006 -401.955062 -401.997857  30.783 -1810.918183 -1821.784129 -1831.860041 -1689.170142
74179    gdb_74180              CC1=CC(=O)CC2NC12       2.37943    1.644130    1.077610   4.9100   80.58 -0.2323 -0.0455  0.1867  1130.7230  0.148715 -401.966478 -401.958472 -401.957528 -401.999163  30.739 -1812.357061 -1823.331566 -1833.407478 -1689.989669
74180    gdb_74181              CC1=CC(=O)CC2OC12       2.41253    1.652890    1.083620   3.9546   76.56 -0.2411 -0.0574  0.1837  1110.1825  0.135851 -421.848967 -421.841040 -421.840096 -421.881615  30.027 -1750.888789 -1761.024315 -1770.507231 -1635.235743
74181    gdb_74182              CC1=CC(=O)CN2CC12       2.40535    1.660970    1.092240   3.7279   80.96 -0.2188 -0.0515  0.1673  1118.3929  0.148258 -401.959119 -401.951106 -401.950162 -401.991704  30.736 -1807.739222 -1818.709335 -1828.785247 -1685.309079
74182    gdb_74183              CC1=CC(=O)NC2CC12       2.44141    1.647570    1.069970   4.5139   79.94 -0.2327 -0.0254  0.2074  1128.6205  0.149313 -401.992377 -401.984413 -401.983469 -402.024759  31.037 -1828.608917 -1839.609777 -1849.685689 -1706.051389
74183    gdb_74184              CC1=CC(=O)OC2CC12       2.50238    1.664550    1.090340   5.3331   76.29 -0.2541 -0.0404  0.2137  1100.1108  0.136495 -421.864874 -421.857118 -421.856174 -421.897158  29.831 -1760.870575 -1771.113405 -1780.596321 -1644.989116
74184    gdb_74185              NC1=CC(=N)OC2CC12       2.54372    1.683100    1.103790   6.0804   79.79 -0.2067 -0.0075  0.1992  1081.5461  0.138212 -418.014310 -418.006665 -418.005721 -418.046326  30.539 -1693.767900 -1704.079756 -1713.562672 -1577.358078
74185    gdb_74186              NC1=CC(=O)CC2CC12       2.39181    1.646790    1.081170   5.5846   82.11 -0.2130 -0.0190  0.1940  1114.9327  0.149834 -401.985231 -401.977398 -401.976453 -402.017424  31.276 -1824.124737 -1835.207801 -1845.283086 -1701.448610
74186    gdb_74187              NC1=CC(=O)CC2NC12       2.41921    1.663700    1.079180   6.0501   78.72 -0.2165 -0.0240  0.1925  1097.2246  0.138345 -418.023733 -418.016015 -418.015070 -418.055958  30.438 -1699.680918 -1709.946965 -1719.429253 -1583.402245
74187    gdb_74188              NC1=CC(=O)CC2OC12       2.45546    1.672860    1.086120   5.0973   74.88 -0.2233 -0.0352  0.1881  1075.9410  0.125410 -437.906766 -437.899113 -437.898169 -437.938952  29.784 -1638.554011 -1647.972293 -1656.862213 -1528.988429
74188    gdb_74189              NC1=CC(=O)CN2CC12       2.44853    1.684770    1.101300   5.5304   78.83 -0.2094 -0.0277  0.1817  1081.4208  0.137785 -418.016917 -418.009163 -418.008219 -418.049029  30.559 -1695.403816 -1705.647273 -1715.130189 -1579.054235
74189    gdb_74190              NC1=CC(=O)NC2CC12       2.48920    1.669220    1.084210   5.5132   77.50 -0.2139 -0.0049  0.2090  1089.3951  0.138783 -418.047825 -418.040121 -418.039177 -418.079795  30.789 -1714.798864 -1725.073697 -1734.556613 -1598.360177
74190    gdb_74191              NC1=CC(=O)OC2CC12       2.54799    1.688930    1.103630   6.7767   73.96 -0.2245 -0.0170  0.2075  1061.3512  0.125959 -437.922011 -437.914509 -437.913565 -437.953860  29.653 -1648.120386 -1657.633422 -1666.523342 -1538.343334
74191    gdb_74192               CC1=CC(=O)CC=CC1       2.26828    1.561960    0.987120   3.8769   85.08 -0.2272 -0.0438  0.1834  1212.4013  0.159573 -385.926844 -385.918379 -385.917435 -385.959963  32.369 -1936.090541 -1947.666199 -1958.335107 -1807.618113
74192    gdb_74193               CC1=CC(=O)NC=CC1       2.34018    1.581670    0.999240   3.6435   82.36 -0.2186 -0.0269  0.1918  1183.4038  0.149115 -402.000428 -401.992118 -401.991174 -402.033429  31.608 -1833.660992 -1844.444734 -1854.520646 -1711.491892
74193    gdb_74194               CC1=CC(=O)NC=NC1       2.39029    1.617950    1.019420   1.7343   78.22 -0.2500 -0.0423  0.2076  1146.0157  0.137760 -418.056690 -418.048621 -418.047677 -418.089431  30.304 -1720.361732 -1730.407523 -1739.890439 -1604.406854
74194    gdb_74195               CC1=CC(=O)OC=NC1       2.44544    1.627460    1.035780   3.4374   73.71 -0.2646 -0.0527  0.2120  1119.8886  0.124385 -437.925744 -437.917658 -437.916714 -437.958748  29.660 -1650.462877 -1659.609448 -1668.499368 -1541.410598
74195    gdb_74196               C1C=CCC(=O)C=C1N       2.29560    1.590810    0.997750   5.2648   82.99 -0.2126 -0.0235  0.1891  1171.6857  0.149080 -401.984566 -401.976350 -401.975406 -402.017219  32.166 -1823.707444 -1834.550172 -1844.626084 -1701.319971
74196    gdb_74197               C1C=CNC(=O)C=C1N       2.32074    1.584880    0.948360   4.5125   81.52 -0.2069 -0.0200  0.1869  1187.4209  0.138615 -418.056427 -418.048167 -418.047223 -418.090193  31.428 -1720.196697 -1730.122634 -1739.605550 -1604.885015
74197    gdb_74198             C1C(=CC(=O)NC=N1)N       2.43768    1.642090    1.028290   3.4597   76.30 -0.2193 -0.0203  0.1990  1107.1801  0.127031 -434.114813 -434.106838 -434.105894 -434.147274  30.357 -1608.230266 -1617.445863 -1626.335783 -1498.477059
74198    gdb_74199             C1C(=CC(=O)OC=N1)N       2.49602    1.655630    1.046150   5.3310   71.75 -0.2311 -0.0293  0.2018  1079.5640  0.113727 -453.984821 -453.976889 -453.975945 -454.017436  29.653 -1538.930054 -1547.284082 -1555.581006 -1436.011048
74199    gdb_74200      CC1=CC(=[NH2+])O[CH-]C1=O       3.17781    1.361270    0.959260   7.0708   82.87 -0.1745 -0.0584  0.1161  1173.3022  0.123611 -437.909555 -437.901128 -437.900184 -437.942348  31.879 -1640.304133 -1649.236724 -1658.126644 -1531.119450
74200    gdb_74201               CC1=CC(=O)CCC1=O       2.78167    1.386380    0.954160   0.7376   78.36 -0.2526 -0.0885  0.1641  1191.5648  0.135789 -421.893078 -421.884694 -421.883750 -421.926400  30.952 -1778.568839 -1788.417593 -1797.900509 -1663.338734
74201    gdb_74202      CC1=CC(=O)[CH-]OC1=[NH2+]       3.01909    1.388840    0.957760   7.7066   82.54 -0.1754 -0.0626  0.1128  1173.0666  0.123743 -437.902854 -437.894473 -437.893528 -437.935525  31.841 -1636.099196 -1645.060652 -1653.949944 -1526.837956
74202    gdb_74203             C1CC(=O)C(=CC1=O)N       2.91031    1.391320    0.964800   2.7109   77.48 -0.2339 -0.0761  0.1578  1153.4344  0.125321 -437.954839 -437.946777 -437.945833 -437.987499  30.686 -1668.720251 -1677.881882 -1686.771802 -1559.452109
74203    gdb_74204               CC1=CC(=N)OCC=C1       2.40455    1.591160    1.010180   3.4971   86.06 -0.2271 -0.0524  0.1748  1177.1386  0.148871 -401.971202 -401.963021 -401.962077 -402.003963  31.261 -1815.321414 -1826.186104 -1836.262016 -1693.001712
74204    gdb_74205               CC1=CC(=O)CCC=C1       2.22142    1.570210    0.960220   3.7512   88.17 -0.2346 -0.0632  0.1713  1231.9020  0.160124 -385.934233 -385.925766 -385.924822 -385.967497  32.135 -1940.727205 -1952.301608 -1962.970516 -1812.345766
74205    gdb_74206               CC1=CC(=O)NCC=C1       2.32398    1.588550    1.005610   4.1726   82.77 -0.2294 -0.0466  0.1828  1181.4099  0.149087 -401.997889 -401.989511 -401.988567 -402.030880  31.777 -1832.067746 -1842.808818 -1852.884730 -1709.892372
74206    gdb_74207               CC1=CC(=O)OCC=C1       2.41056    1.597010    1.028160   5.0088   79.05 -0.2450 -0.0608  0.1842  1147.9523  0.136580 -421.871540 -421.863493 -421.862549 -421.904203  30.364 -1765.053550 -1775.113774 -1784.596690 -1649.409917
74207    gdb_74208               NC1=CC(=N)OCC=C1       2.44473    1.612380    1.018720   4.6955   83.86 -0.2059 -0.0447  0.1612  1139.1726  0.138281 -418.024788 -418.016903 -418.015959 -418.057067  30.967 -1700.342940 -1710.504193 -1719.987109 -1584.098152
74208    gdb_74209             C1CC(=O)C=C(C=C1)N       2.25510    1.593300    0.970370   5.0210   86.11 -0.2123 -0.0498  0.1625  1191.5498  0.149620 -401.990993 -401.982816 -401.981872 -402.023733  31.881 -1827.740444 -1838.607645 -1848.683557 -1705.407565
74209    gdb_74210             C1C=CC(=CC(=O)N1)N       2.36592    1.608510    1.006570   5.1773   80.63 -0.2108 -0.0403  0.1705  1146.7543  0.138645 -418.051988 -418.043947 -418.043003 -418.084428  31.366 -1717.411184 -1727.474546 -1736.957462 -1601.267426
74210    gdb_74211             C1C=CC(=CC(=O)O1)N       2.44801    1.620280    1.030460   6.4038   76.96 -0.2216 -0.0526  0.1690  1112.8326  0.126076 -437.926760 -437.919009 -437.918065 -437.958936  30.086 -1651.100426 -1660.457212 -1669.347132 -1541.528569
74211    gdb_74212                CC1=CC(=N)OCOC1       2.36241    1.564140    0.987940   3.4704   79.72 -0.2414 -0.0308  0.2106  1190.1713  0.148655 -439.098978 -439.090634 -439.089690 -439.132161  31.147 -1758.826151 -1769.587930 -1779.663842 -1636.515234
74212    gdb_74213                CC1=CC(=O)CCCC1       2.06251    1.513480    0.913840   3.9339   88.03 -0.2328 -0.0421  0.1906  1309.8915  0.183603 -387.134804 -387.125910 -387.124965 -387.168852  33.733 -2066.244692 -2079.328255 -2091.182528 -1924.984259
74213    gdb_74214                CC1=CC(=O)CCCN1       2.25777    1.538380    1.015320   3.1468   83.42 -0.2336 -0.0448  0.1888  1208.7944  0.172130 -403.173415 -403.164682 -403.163738 -403.206889  33.288 -1941.869271 -1954.164682 -1965.426586 -1806.626021
74214    gdb_74215                CC1=CC(=O)CCOC1       2.17081    1.550650    0.945410   3.3446   81.43 -0.2378 -0.0491  0.1887  1241.1226  0.159396 -423.052486 -423.043814 -423.042870 -423.086231  32.270 -1878.256174 -1889.701310 -1900.370218 -1749.920543
74215    gdb_74216                CC1=CC(=O)CNCC1       2.11634    1.524920    0.927120   3.9832   84.52 -0.2113 -0.0471  0.1642  1276.3768  0.172087 -403.172551 -403.163696 -403.162752 -403.206588  33.355 -1941.327103 -1953.545959 -1964.807863 -1806.437141
74216    gdb_74217                CC1=CC(=O)COCC1       2.19331    1.536510    0.950560   3.8081   81.42 -0.2332 -0.0503  0.1830  1240.3092  0.159462 -423.052259 -423.043637 -423.042693 -423.085861  32.244 -1878.113729 -1889.590241 -1900.259149 -1749.688365
74217    gdb_74218                CC1=CC(=O)NCCC1       2.17278    1.519660    0.942850   4.4982   84.28 -0.2339 -0.0216  0.2123  1265.5337  0.172813 -403.202272 -403.193463 -403.192519 -403.235978  33.265 -1959.977298 -1972.225019 -1983.486923 -1824.879631
74218    gdb_74219                CC1=CC(=O)NCCN1       2.28765    1.533920    0.957800   5.8767   81.79 -0.2052 -0.0023  0.2029  1227.1745  0.161523 -419.256960 -419.248068 -419.247124 -419.290640  33.217 -1845.690339 -1856.996796 -1867.665704 -1716.953730
74219    gdb_74220                CC1=CC(=O)OCCC1       2.26168    1.521350    0.969880   5.3326   80.26 -0.2538 -0.0345  0.2194  1227.1777  0.160135 -423.075765 -423.067243 -423.066299 -423.109088  32.002 -1892.863956 -1904.403219 -1915.072127 -1764.263516
74220    gdb_74221                CC1=CC(=O)OCCN1       2.41087    1.578400    1.075920   4.1093   75.41 -0.2491 -0.0383  0.2107  1134.5138  0.148742 -439.112873 -439.104536 -439.103592 -439.145851  31.430 -1767.545388 -1778.311560 -1788.387472 -1645.105832
74221    gdb_74222                CC1=CC(=O)OCOC1       2.37642    1.562740    0.998450   5.2331   73.13 -0.2624 -0.0440  0.2183  1164.9282  0.136334 -458.998870 -458.990648 -458.989704 -459.031974  30.278 -1708.278418 -1718.228201 -1727.711117 -1592.655493
74222    gdb_74223                NC1=CC(=N)OCCC1       2.28932    1.538670    0.964910   4.6900   84.81 -0.2026 -0.0065  0.1961  1216.1166  0.161884 -419.229064 -419.220663 -419.219719 -419.262112  32.613 -1828.185348 -1839.799912 -1850.468820 -1699.052154
74223    gdb_74224                NC1=CC(=N)OCOC1       2.40720    1.580840    0.995350   4.2418   77.51 -0.2125 -0.0147  0.1978  1152.9220  0.138040 -455.151807 -455.143717 -455.142773 -455.184570  30.917 -1643.372652 -1653.404639 -1662.887555 -1527.175556
74224    gdb_74225              C1CCC(=O)C=C(C1)N       2.15192    1.551260    0.980080   5.6211   85.13 -0.2103 -0.0163  0.1939  1224.7571  0.173279 -403.191900 -403.183260 -403.182316 -403.225093  33.632 -1953.468775 -1965.822545 -1977.084449 -1818.049195
74225    gdb_74226                C1COCC(=CC1=O)N       2.24954    1.588750    1.008080   4.7711   78.68 -0.2195 -0.0258  0.1937  1166.9664  0.149144 -439.107360 -439.099061 -439.098117 -439.140257  31.917 -1764.085931 -1774.875949 -1784.951861 -1641.595547
74226    gdb_74227                C1CNCC(=O)C=C1N       2.20224    1.570710    0.999480   5.6370   82.00 -0.2042 -0.0225  0.1817  1189.5715  0.162085 -419.230112 -419.221650 -419.220706 -419.263078  32.964 -1828.842978 -1840.419264 -1851.088172 -1699.658327
74227    gdb_74228                C1COCC(=O)C=C1N       2.22718    1.598340    1.007990   5.8864   78.61 -0.2130 -0.0237  0.1893  1166.2972  0.148935 -439.107073 -439.098660 -439.097716 -439.140030  32.220 -1763.905836 -1774.624317 -1784.700229 -1641.453102
74228    gdb_74229              C1CC(=CC(=O)NC1)N       2.20764    1.539050    0.946960   5.1469   82.13 -0.2122 -0.0066  0.2056  1228.4595  0.162306 -419.257175 -419.248634 -419.247690 -419.290410  32.963 -1845.825254 -1857.351966 -1868.020874 -1716.809403
74229    gdb_74230              C1CC(=CC(=O)OC1)N       2.31472    1.588990    1.043240   6.2561   77.21 -0.2182 -0.0149  0.2033  1144.7951  0.149734 -439.131424 -439.123197 -439.122252 -439.164163  31.777 -1779.186308 -1790.021506 -1800.096790 -1656.596777
74230    gdb_74231              C1C(=CC(=O)OCO1)N       2.40428    1.635440    1.059290   5.9161   70.17 -0.2294 -0.0276  0.2018  1090.7627  0.125682 -475.050884 -475.042839 -475.041895 -475.083529  30.298 -1592.313500 -1601.485172 -1610.375092 -1482.779922
74231    gdb_74232             CC1=CC(C#C)C(=O)C1       2.61355    1.290610    0.942070   3.0291   81.57 -0.2392 -0.0241  0.2151  1253.2621  0.133589 -384.691669 -384.682749 -384.681805 -384.725933  32.965 -1788.858732 -1798.371768 -1807.854684 -1674.475764
74232    gdb_74233             CC1=CC(C#C)C(=O)N1       2.74013    1.315480    0.961760   3.9462   78.00 -0.2202 -0.0044  0.2159  1213.8969  0.122840 -400.764407 -400.755634 -400.754690 -400.797953  32.580 -1685.898310 -1694.614410 -1703.504330 -1577.442164
74233    gdb_74234     CC1=C[C-](C#N)C(=[NH2+])N1       3.14375    1.213680    0.882140   6.2910   81.62 -0.1973  0.0108  0.2081  1266.0240  0.125805 -396.995713 -396.986903 -396.985959 -397.029083  32.320 -1670.169797 -1678.862051 -1687.751971 -1561.243020
74234    gdb_74235             CC1=CC(C#N)C(=O)C1       2.62825    1.297210    0.944370   5.6730   76.27 -0.2649 -0.0434  0.2215  1226.5714  0.123335 -400.798635 -400.790096 -400.789152 -400.832669  30.857 -1707.376688 -1716.239625 -1725.129545 -1599.226767
74235    gdb_74236             CC1=NC(C#C)C(=N)N1       2.66022    1.390260    0.993490   4.2840   78.53 -0.2366 -0.0052  0.2314  1186.8233  0.123450 -396.922287 -396.913455 -396.912510 -396.956017  32.470 -1624.094321 -1632.772770 -1641.662063 -1515.393447
74236    gdb_74237             CC1=NC(C#C)C(=O)N1       2.69527    1.387060    0.993760   3.4822   73.50 -0.2456 -0.0177  0.2278  1168.6607  0.111547 -416.826663 -416.818135 -416.817190 -416.860045  31.222 -1576.360339 -1584.340998 -1592.637295 -1474.178656
74237    gdb_74238             CC1=NC(C#C)C(=O)O1       2.77059    1.399150    1.012250   2.2585   69.11 -0.2679 -0.0287  0.2392  1140.4575  0.099133 -436.703005 -436.694752 -436.693807 -436.736189  29.826 -1511.034769 -1518.299441 -1526.002742 -1415.466404
74238    gdb_74239             NC1=NC(C#C)C(=O)C1       2.57819    1.392630    0.998520   3.8964   73.95 -0.2340 -0.0313  0.2027  1157.4164  0.111545 -416.805974 -416.797484 -416.796540 -416.839576  31.729 -1563.377805 -1571.382310 -1579.679234 -1461.334174
74239    gdb_74240             NC1=NC(C#C)C(=O)N1       2.73030    1.410260    1.007420   4.3112   70.16 -0.2407 -0.0045  0.2362  1126.8737  0.101157 -432.881932 -432.873730 -432.872786 -432.914793  30.766 -1462.437962 -1469.734010 -1477.437938 -1366.306721
74240    gdb_74241      NC1=[NH+][C-](C#N)C(=N)N1       2.88108    1.317350    0.905120  11.8653   80.50 -0.1600 -0.0103  0.1497  1191.8951  0.102266 -429.057315 -429.048798 -429.047854 -429.090348  31.550 -1411.617264 -1418.715018 -1426.418946 -1315.233764
74241    gdb_74242      NC1=[NH+][C-](C#N)C(=O)C1       2.73979    1.305580    0.889410  11.8322   80.49 -0.1790 -0.0477  0.1313  1208.0747  0.101254 -432.891631 -432.883287 -432.882342 -432.924638  30.791 -1468.524172 -1475.731113 -1483.434414 -1372.484547
74242    gdb_74243      NC1=[NH+][C-](C#N)C(=O)N1       2.91091    1.316810    0.907410  11.4032   73.29 -0.1831 -0.0107  0.1724  1171.5363  0.090571 -448.972918 -448.964645 -448.963701 -449.005803  30.219 -1370.928325 -1377.290639 -1384.401571 -1281.189518
74243    gdb_74244              CC1=CC(C#C)C2CC12       3.09909    1.263250    1.039340   1.0954   87.30 -0.2250  0.0206  0.2456  1208.8821  0.158771 -348.723474 -348.714975 -348.714031 -348.756346  33.229 -1945.149888 -1956.704839 -1967.373747 -1816.778490
74244    gdb_74245              CC1=CC(C#C)C2NC12       3.17599    1.266220    1.041420   2.1000   84.06 -0.2289  0.0144  0.2433  1191.5709  0.147324 -364.760400 -364.752019 -364.751075 -364.793212  32.416 -1819.717114 -1830.456931 -1840.532843 -1697.685439
74245    gdb_74246              CC1=CC(C#C)C2OC12       3.23286    1.273950    1.050420   2.1333   79.96 -0.2424  0.0010  0.2434  1170.1235  0.134516 -384.643551 -384.635244 -384.634300 -384.676378  31.674 -1758.664254 -1768.561953 -1778.044869 -1643.379555
74246    gdb_74247              CC1=CC(C#C)N2CC12       3.24370    1.289800    1.071540   1.8835   83.73 -0.2231  0.0114  0.2345  1167.5982  0.146890 -364.758421 -364.750054 -364.749109 -364.791171  32.336 -1818.475274 -1829.223876 -1839.299160 -1696.404693
74247    gdb_74248              CC1=CC(C#N)C2CC12       3.11364    1.272830    1.045300   4.5500   81.87 -0.2436  0.0031  0.2467  1179.0526  0.148596 -364.832869 -364.824752 -364.823808 -364.865546  31.075 -1865.192064 -1876.097543 -1886.173455 -1743.075675
74248    gdb_74249              CC1=CC(C#N)C2NC12       3.19327    1.277310    1.049550   5.4939   78.63 -0.2490 -0.0030  0.2460  1160.3949  0.137116 -380.869552 -380.861552 -380.860608 -380.902165  30.279 -1739.606805 -1749.696522 -1759.179438 -1623.827630
74249    gdb_74250              CC1=CC(C#N)C2OC12       3.24890    1.283700    1.056220   5.3885   74.62 -0.2616 -0.0171  0.2445  1140.8273  0.124293 -400.751339 -400.743413 -400.742469 -400.783964  29.548 -1677.698022 -1686.945622 -1695.835542 -1568.663941
74250    gdb_74251              CC1=CC(C#N)N2CC12       3.26256    1.299160    1.077580   4.5716   78.34 -0.2417 -0.0068  0.2349  1138.7519  0.136615 -380.865899 -380.857894 -380.856950 -380.898471  30.255 -1737.314515 -1747.401094 -1756.884010 -1621.509611
74251    gdb_74252              CC1=NC(C#C)C2CN12       3.24882    1.332560    1.103190   1.5397   79.04 -0.2461  0.0028  0.2489  1128.0362  0.135570 -380.823573 -380.815362 -380.814417 -380.856275  31.257 -1710.754569 -1720.711882 -1730.194170 -1595.031242
74252    gdb_74253              CC1=NC(C#N)C2CN12       3.25275    1.345400    1.111060   3.9685   73.84 -0.2641 -0.0161  0.2480  1098.5409  0.125280 -396.930491 -396.922650 -396.921706 -396.963001  29.167 -1629.242405 -1638.542716 -1647.432636 -1519.775970
74253    gdb_74254              NC1=NC(C#C)C2OC12       3.30938    1.351250    1.094810   2.6516   72.73 -0.2398  0.0066  0.2464  1087.3625  0.112639 -416.756610 -416.748827 -416.747883 -416.788783  30.158 -1532.401451 -1540.849605 -1549.146529 -1429.461109
74254    gdb_74255              NC1=NC(C#N)C2CN12       3.33843    1.366150    1.127630   5.0655   70.42 -0.2492  0.0140  0.2632  1057.3738  0.115044 -412.990795 -412.983266 -412.982322 -413.022830  28.756 -1518.479536 -1527.086450 -1535.383374 -1415.092408
74255    gdb_74256              NC1=NC(C#N)C2NC12       3.24541    1.360750    1.096650   6.7713   71.20 -0.2490  0.0042  0.2532  1076.6535  0.115212 -412.983469 -412.975971 -412.975027 -413.015458  28.824 -1513.882405 -1522.508771 -1530.805695 -1410.466412
74256    gdb_74257              NC1=NC(C#N)C2OC12       3.31263    1.366840    1.104480   6.2860   67.48 -0.2571 -0.0106  0.2465  1056.7886  0.102351 -432.864184 -432.856765 -432.855820 -432.896164  28.099 -1451.300933 -1459.088319 -1466.791620 -1354.616856
74257    gdb_74258            CC1(C(=O)NC(=N1)N)C       2.52358    1.481640    1.171220   3.6903   74.32 -0.2325  0.0076  0.2401  1113.4713  0.147803 -435.338194 -435.329090 -435.328146 -435.371415  34.561 -1748.061234 -1758.345479 -1768.421391 -1625.413972
74258    gdb_74259            CC1=CC(C(=O)C1)(C)C       2.48043    1.333170    1.080070   2.6652   85.55 -0.2349 -0.0136  0.2214  1243.6564  0.180212 -387.141858 -387.132064 -387.131120 -387.176202  36.718 -2070.671141 -2083.189945 -2095.044846 -1929.596450
74259    gdb_74260            CC1=CC(C(=O)N1)(C)C       2.53395    1.383160    1.116510   3.4880   82.08 -0.2102  0.0066  0.2168  1198.1288  0.169577 -403.215624 -403.205985 -403.205041 -403.249481  36.259 -1968.355798 -1980.082687 -1991.344591 -1833.352885
74260    gdb_74261            CC1=CC(C)(O)C(=O)C1       2.55258    1.353130    1.095700   2.6377   78.29 -0.2424 -0.0250  0.2174  1191.9475  0.156553 -423.067399 -423.057910 -423.056966 -423.101630  35.440 -1887.614215 -1898.546677 -1909.215585 -1759.583554
74261    gdb_74262            CC1=CC(C)(O)C(=O)N1       2.61100    1.401820    1.124390   3.3332   74.84 -0.2220 -0.0095  0.2125  1151.1400  0.145991 -439.139517 -439.130246 -439.129302 -439.173043  34.891 -1784.264738 -1794.444817 -1804.520729 -1662.169057
74262    gdb_74263            CC1=NC(C)(C)C(=N)N1       2.49864    1.448920    1.151570   3.6250   82.79 -0.2262  0.0067  0.2328  1173.3189  0.170151 -399.379331 -399.369659 -399.368715 -399.413263  36.227 -1910.208305 -1921.913857 -1933.175761 -1774.892264
74263    gdb_74264            CC1=NC(C(=O)N1)(C)C       2.50384    1.455550    1.157590   2.9074   77.60 -0.2384 -0.0055  0.2329  1152.8774  0.158216 -419.283375 -419.273933 -419.272989 -419.317117  35.035 -1862.265989 -1873.227317 -1883.896225 -1733.568286
74264    gdb_74265            CC1=NC(C(=O)O1)(C)C       2.52637    1.482020    1.179460   2.1755   73.32 -0.2630 -0.0155  0.2475  1126.6268  0.145812 -439.161182 -439.152002 -439.151058 -439.194763  33.680 -1797.859721 -1808.096902 -1818.172815 -1675.798553
74265    gdb_74266             CC1(C)N=C(N)C2OC12       2.56832    1.539450    1.266090   1.8656   77.10 -0.2301  0.0157  0.2458  1083.5766  0.159113 -419.211552 -419.202940 -419.201996 -419.244017  34.022 -1817.196411 -1828.678570 -1839.347478 -1687.697378
74266    gdb_74267             CC1=CC(C)(C)C2CC12       2.49291    1.405390    1.176810   0.3238   91.91 -0.2177  0.0298  0.2475  1216.1318  0.205211 -351.170142 -351.160863 -351.159919 -351.203223  36.976 -2224.752838 -2239.372543 -2252.413435 -2069.770666
74267    gdb_74268             CC1=CC(C)(C)C2NC12       2.53550    1.415240    1.186260   1.4550   88.50 -0.2239  0.0234  0.2473  1193.3463  0.193774 -367.209628 -367.200432 -367.199488 -367.242722  36.191 -2100.926487 -2114.709095 -2127.156991 -1952.329846
74268    gdb_74269             CC1=CC(C)(C)C2OC12       2.57599    1.419260    1.194830   1.7590   84.28 -0.2340  0.0104  0.2444  1172.9689  0.180983 -387.093479 -387.084342 -387.083398 -387.126591  35.483 -2040.312883 -2053.243961 -2065.098861 -1898.465101
74269    gdb_74270             CC1=CC(C)(O)C2CC12       2.57409    1.418790    1.181710   1.3496   84.74 -0.2226  0.0206  0.2432  1170.1988  0.181312 -387.096499 -387.087347 -387.086403 -387.129605  35.975 -2042.207960 -2055.129626 -2066.984526 -1900.356413
74270    gdb_74271             CC1=CC(C)(O)C2NC12       2.64160    1.430920    1.190540   2.6997   80.88 -0.2280  0.0122  0.2402  1145.0315  0.170526 -403.140034 -403.131242 -403.130298 -403.172854  34.631 -1920.922393 -1933.180781 -1944.442686 -1785.268753
74271    gdb_74272             CC1=CC(C)(O)C2OC12       2.68198    1.433930    1.198010   2.3644   76.77 -0.2412 -0.0019  0.2393  1125.9456  0.157600 -423.021595 -423.012817 -423.011873 -423.054480  34.049 -1858.871793 -1870.250414 -1880.919322 -1729.996505
74272    gdb_74273            CC1(CC(=O)C(=N1)N)C       2.70944    1.315020    1.100360   0.8278   79.24 -0.2378 -0.0529  0.1849  1183.9661  0.158534 -419.263422 -419.254213 -419.253269 -419.297173  35.358 -1849.745302 -1860.852839 -1871.521747 -1721.053247
74273    gdb_74274              CC1=CC(CC1=O)(C)C       2.62879    1.242110    1.043000   3.2230   86.64 -0.2338 -0.0375  0.1963  1274.0097  0.180768 -387.148922 -387.139189 -387.138245 -387.183582  36.407 -2075.103865 -2087.660947 -2099.515847 -1934.227467
74274    gdb_74275              CC1=CC(NC1=O)(C)C       2.67776    1.290980    1.080210   3.8966   82.99 -0.2385 -0.0168  0.2216  1228.5078  0.169541 -403.219315 -403.209585 -403.208641 -403.253816  36.219 -1970.671934 -1982.341719 -1993.603623 -1836.073136
74275    gdb_74276              CC1=CC(C)(C)OC1=N       2.68409    1.326040    1.106060   3.1345   84.70 -0.2393 -0.0193  0.2200  1213.3256  0.169543 -403.199174 -403.189752 -403.188808 -403.232905  35.619 -1958.033275 -1969.896333 -1981.158237 -1822.951296
74276    gdb_74277              CC1=CC(OC1=O)(C)C       2.70285    1.328960    1.111640   4.4887   78.98 -0.2623 -0.0326  0.2296  1192.5985  0.157386 -423.101073 -423.091771 -423.090827 -423.134806  34.631 -1908.744954 -1919.794760 -1930.463668 -1780.401793
74277    gdb_74278              CC1=CC(C)(O)CC1=O       2.70061    1.251300    1.044300   3.8030   79.43 -0.2388 -0.0433  0.1954  1227.2570  0.156997 -423.074603 -423.065103 -423.064159 -423.108977  35.330 -1892.134790 -1903.060349 -1913.729258 -1764.193863
74278    gdb_74279               CC1=CC(CCC1)(C)C       2.31445    1.300050    1.042780   0.3100   96.05 -0.2264  0.0346  0.2610  1338.1326  0.229072 -352.394828 -352.385003 -352.384059 -352.428585  38.905 -2365.402706 -2381.456896 -2395.683780 -2197.473767
74279    gdb_74280               CC1=CC(COC1)(C)C       2.42221    1.332440    1.078450   1.2304   89.02 -0.2349  0.0265  0.2614  1274.8553  0.205020 -388.312393 -388.302751 -388.301807 -388.346039  37.386 -2177.340768 -2191.732060 -2204.772952 -2022.457114
74280    gdb_74281               CC1=CC(OCC1)(C)C       2.46263    1.319380    1.082590   1.2416   89.27 -0.2332  0.0283  0.2615  1276.1914  0.204724 -388.317735 -388.308078 -388.307134 -388.351416  37.630 -2180.692921 -2195.074800 -2208.115692 -2025.831230
74281    gdb_74282               CC1=CC(C)(O)CCC1       2.39288    1.319530    1.049560   1.4848   88.91 -0.2356  0.0189  0.2545  1287.7491  0.205116 -388.324371 -388.314596 -388.313652 -388.358223  38.013 -2184.857071 -2199.164904 -2212.205796 -2030.102684
74282    gdb_74283               CC1=CC(C)(O)COC1       2.51806    1.347710    1.081100   2.1209   81.56 -0.2383  0.0155  0.2538  1227.0473  0.181554 -424.242027 -424.232685 -424.231741 -424.275495  36.086 -1996.852237 -2009.654048 -2021.508948 -1854.971825
74283    gdb_74284               CC1=NC(CCO1)(C)C       2.47700    1.389690    1.124360   1.5590   84.32 -0.2371  0.0355  0.2726  1222.5368  0.193638 -404.388056 -404.378537 -404.377592 -404.421789  36.516 -2076.215810 -2089.795105 -2102.242374 -1927.764124
74284    gdb_74285              CC1(CNC(N)=N1)C#N       2.96504    1.192540    1.134350   6.0281   74.73 -0.2338  0.0259  0.2596  1154.2242  0.137616 -414.225871 -414.217161 -414.216217 -414.259307  32.748 -1665.649222 -1675.292153 -1684.775069 -1549.770272
74285    gdb_74286              CC1(COC(N)=N1)C#C       3.05929    1.180200    1.136870   1.6731   75.92 -0.2298  0.0393  0.2691  1161.3255  0.135211 -417.998815 -417.989837 -417.988892 -418.032713  33.859 -1684.044648 -1693.520034 -1703.002323 -1568.815798
74286    gdb_74287              CC1(COC(N)=N1)C#N       2.87850    1.237560    1.170070   4.2909   70.66 -0.2470  0.0206  0.2676  1121.3872  0.124892 -434.107284 -434.098644 -434.097700 -434.140867  31.865 -1603.505751 -1612.304054 -1621.193974 -1494.456609
74287    gdb_74288              CC1=CC(C)(CC1)C#C       2.88567    1.097700    1.035470   1.0730   91.85 -0.2337  0.0223  0.2560  1311.3368  0.180821 -349.947328 -349.937659 -349.936715 -349.981339  37.011 -2085.277668 -2097.875539 -2109.730439 -1944.250040
74288    gdb_74289              CC1=CC(C)(CC1)C#N       2.60892    1.164830    1.105440   4.2906   86.07 -0.2519  0.0034  0.2553  1256.0796  0.170615 -366.057217 -366.047904 -366.046960 -366.091121  34.868 -2005.629833 -2017.561917 -2028.823821 -1870.912436
74289    gdb_74290              CC1=CC(C)(NC1)C#N       2.70785    1.178760    1.114540   3.6626   83.06 -0.2370 -0.0005  0.2365  1227.8591  0.158884 -382.096508 -382.087228 -382.086284 -382.130337  34.488 -1881.681118 -1892.744729 -1903.413637 -1753.294031
74290    gdb_74291              CC1=CC(C)(OC1)C#C       2.78421    1.178140    1.101950   1.9320   84.83 -0.2394  0.0124  0.2518  1237.8031  0.156293 -385.867660 -385.858129 -385.857185 -385.901759  35.626 -1898.952048 -1909.858782 -1920.527690 -1771.094579
74291    gdb_74292              CC1=CC(C)(OC1)C#N       2.79911    1.184680    1.110710   4.7661   79.38 -0.2587 -0.0066  0.2522  1210.0523  0.146057 -401.975658 -401.966490 -401.965546 -402.009524  33.560 -1818.117594 -1828.362933 -1838.438845 -1696.491289
74292    gdb_74293              CC1=CC(N)(CC1)C#N       2.66312    1.163160    1.103020   4.7757   82.87 -0.2462 -0.0024  0.2438  1233.8092  0.159659 -382.099293 -382.090090 -382.089146 -382.133150  34.446 -1883.428730 -1894.540660 -1905.209568 -1755.059214
74293    gdb_74294              CC1=CC(O)(CC1)C#C       3.00897    1.106380    1.033350   1.3871   85.24 -0.2389  0.0083  0.2472  1270.3502  0.157040 -385.872794 -385.863322 -385.862378 -385.906777  35.845 -1902.173679 -1913.117436 -1923.786344 -1774.243419
74294    gdb_74295              CC1=CC(O)(CC1)C#N       3.01415    1.111060    1.039720   4.4009   79.67 -0.2600 -0.0115  0.2485  1242.2627  0.146753 -401.980744 -401.971626 -401.970682 -402.014558  33.766 -1821.309104 -1831.585819 -1841.661731 -1699.650170
74295    gdb_74296              CC1=NC(C)(CO1)C#C       2.92127    1.186540    1.130710   1.2574   79.48 -0.2501  0.0190  0.2691  1197.1884  0.145527 -401.942641 -401.933283 -401.932339 -401.977228  34.314 -1797.399129 -1807.525242 -1817.601154 -1676.225259
74296    gdb_74297              CC1=NC(C)(CO1)C#N       2.90108    1.201680    1.142940   4.2795   74.20 -0.2696 -0.0006  0.2690  1167.6959  0.135260 -418.049975 -418.040984 -418.040040 -418.084220  32.225 -1716.148009 -1725.615237 -1735.098153 -1601.136904
74297    gdb_74298              CC1(COC(N)=N1)C=O       2.75893    1.267980    1.180480   3.3064   70.79 -0.2252 -0.0199  0.2053  1126.4655  0.135396 -455.182908 -455.174025 -455.173081 -455.216721  32.649 -1662.888810 -1672.423182 -1681.906098 -1547.350598
74298    gdb_74299              CC1=CC(C)(CC1)C=O       2.50436    1.209010    1.112260   2.5546   86.37 -0.2272 -0.0215  0.2057  1257.2293  0.180831 -387.128693 -387.119074 -387.118129 -387.163178  35.720 -2062.409985 -2075.038604 -2086.892876 -1921.423773
74299    gdb_74300              CC1=CC(C)(OC1)C=O       3.02259    1.119580    1.040610   3.4901   79.79 -0.2292 -0.0304  0.1988  1257.6424  0.156199 -423.050867 -423.041283 -423.040339 -423.085543  34.514 -1877.240237 -1888.113085 -1898.781993 -1749.488817
74300    gdb_74301              CC1=CC(O)(CC1)C=O       2.65623    1.142170    1.098620   3.6405   79.29 -0.2411 -0.0304  0.2106  1238.3082  0.157074 -423.054889 -423.045456 -423.044512 -423.089390  34.622 -1879.764078 -1890.731680 -1901.400588 -1751.902844
74301    gdb_74302              CC1=NC(C)(CO1)C=O       2.77328    1.228730    1.153790   2.1017   74.06 -0.2424 -0.0293  0.2131  1174.0239  0.145753 -439.126071 -439.116814 -439.115870 -439.160574  33.026 -1775.827252 -1786.016116 -1796.092028 -1654.344647
74302    gdb_74303               CC1=CC(=CC=CC1)C       2.26745    1.533280    0.991960   0.5814   96.58 -0.2034 -0.0206  0.1827  1264.6675  0.182964 -349.990631 -349.981723 -349.980779 -350.023738  34.575 -2112.450690 -2125.526095 -2137.380995 -1970.855794
74303    gdb_74304                CC1=CC(=CCCC1)C       2.02360    1.498070    0.900490   0.6243   98.20 -0.1999 -0.0109  0.1890  1377.0540  0.206610 -351.187091 -351.177664 -351.176720 -351.221829  36.172 -2235.388488 -2249.915322 -2262.956214 -2081.446098
74304    gdb_74305                CC1=CC(=CCOC1)C       2.10629    1.548860    0.935440   1.1048   91.00 -0.2069 -0.0166  0.1903  1305.6302  0.182308 -387.102258 -387.093080 -387.092136 -387.136095  34.709 -2045.821785 -2058.727135 -2070.582035 -1904.428947
74305    gdb_74306             CC1=CC(C=O)C(=O)C1       2.26669    1.416610    0.950050   2.9187   76.23 -0.2448 -0.0393  0.2055  1231.6812  0.133660 -421.873576 -421.864770 -421.863826 -421.907791  31.660 -1766.331158 -1775.915103 -1785.398019 -1651.661419
74306    gdb_74307             CC1=CC(C=O)C(=O)N1       2.36883    1.427780    0.959690   3.8734   72.51 -0.2233 -0.0280  0.1953  1200.5332  0.122902 -437.946694 -437.938002 -437.937058 -437.980549  31.258 -1663.609190 -1672.375491 -1681.265411 -1555.090921
74307    gdb_74308             CC1=CN(C=N)C(=O)C1       3.48038    1.185880    0.894250   4.9975   81.06 -0.2165 -0.0185  0.1981  1275.1967  0.135609 -418.056189 -418.047516 -418.046572 -418.089696  31.599 -1720.047350 -1729.714126 -1739.197042 -1604.573143
74308    gdb_74309             CC1=CN(C=O)C(=N)C1       2.46533    1.389980    0.898670   2.4136   80.75 -0.2239 -0.0262  0.1976  1259.2641  0.135970 -418.060690 -418.052181 -418.051237 -418.094045  31.282 -1722.871768 -1732.641455 -1742.124371 -1607.302180
74309    gdb_74310             CC1=CN(C(=O)C1)C=O       3.50404    1.185070    0.895340   5.8555   75.61 -0.2338 -0.0338  0.2000  1251.2733  0.123193 -437.955770 -437.947287 -437.946343 -437.989071  30.642 -1669.304462 -1678.201912 -1687.091832 -1560.438553
74310    gdb_74311             CC1=NC(C=O)C(=N)N1       2.67877    1.404130    1.067830   4.7326   73.47 -0.2330 -0.0276  0.2054  1138.8855  0.123518 -434.103074 -434.094293 -434.093349 -434.137212  31.195 -1600.863938 -1609.573763 -1618.463683 -1492.163064
74311    gdb_74312             CC1=NC(C=O)C(=O)N1       2.82609    1.362230    1.032350   4.6860   68.33 -0.2494 -0.0358  0.2136  1139.3860  0.111413 -454.006764 -453.998192 -453.997248 -454.041130  30.039 -1552.699484 -1560.651906 -1568.948830 -1450.879247
74312    gdb_74313      NC1=[NH+][C-](C=O)C(=N)N1       2.33895    1.507250    0.917540   9.5787   80.41 -0.1619 -0.0121  0.1498  1189.7873  0.113563 -450.148358 -450.139947 -450.139003 -450.181199  31.641 -1480.675884 -1488.728707 -1497.025631 -1377.538505
74313    gdb_74314             NC1=NC(C=O)C(=O)N1       2.98990    1.298310    0.956640   6.5064   65.60 -0.2432 -0.0348  0.2084  1151.8463  0.100995 -470.063416 -470.055144 -470.054199 -470.097152  29.708 -1439.644953 -1446.896447 -1454.599747 -1343.806758
74314    gdb_74315              CC1=CC(C=O)C2CC12       3.13472    1.182580    0.955740   3.4022   82.89 -0.2332 -0.0205  0.2128  1258.8333  0.158964 -385.903054 -385.894602 -385.893657 -385.936480  31.977 -1921.162102 -1932.745918 -1943.414198 -1792.882319
74315    gdb_74316              CC1=CC(C=O)C2NC12       3.14427    1.210880    0.975500   4.0001   79.51 -0.2308 -0.0214  0.2093  1226.1220  0.147603 -401.942263 -401.933953 -401.933009 -401.975546  31.135 -1797.161931 -1807.945673 -1818.021585 -1675.169788
74316    gdb_74317              CC1=CC(C=O)C2OC12       3.19937    1.218910    0.984430   3.4919   75.40 -0.2410 -0.0314  0.2097  1203.5278  0.134731 -421.824662 -421.816415 -421.815471 -421.857953  30.435 -1735.637183 -1745.571906 -1755.054822 -1620.387625
74317    gdb_74318              CC1=CC(C=O)N2CC12       2.89917    1.341960    1.048510   2.4435   77.94 -0.2249 -0.0266  0.1983  1168.6913  0.146631 -401.937926 -401.929481 -401.928537 -401.971654  31.173 -1794.440424 -1805.139453 -1815.215365 -1672.727523
74318    gdb_74319              CC1=CN(C=O)C2CC12       2.92787    1.318330    0.970540   3.9150   83.23 -0.2056 -0.0040  0.2016  1216.7525  0.148232 -401.976047 -401.967925 -401.966980 -402.008760  30.919 -1818.361695 -1829.263409 -1839.338693 -1696.011872
74319    gdb_74320              NC1=NC(C=O)C2OC12       3.46610    1.258380    1.022100   4.8690   67.68 -0.2378 -0.0227  0.2151  1122.0137  0.112600 -453.938429 -453.930580 -453.929636 -453.971414  29.115 -1509.818657 -1518.224768 -1526.521692 -1407.131829
74320    gdb_74321                CC1=CC(CC#C)CC1       3.21603    0.939860    0.760780   0.9939   91.89 -0.2283  0.0299  0.2581  1531.0794  0.181551 -349.946993 -349.937479 -349.936534 -349.981577  35.769 -2085.067452 -2097.762587 -2109.616860 -1944.399387
74321    gdb_74322                CC1=CC(CC#C)OC1       5.15491    0.849270    0.768770   2.4747   85.24 -0.2295  0.0159  0.2454  1500.3336  0.157148 -385.866427 -385.857019 -385.856075 -385.901146  34.349 -1898.178329 -1909.162247 -1919.831155 -1770.709916
74322    gdb_74323                CC1=CC(CC#N)CC1       3.24213    0.940010    0.761740   4.3692   86.64 -0.2416  0.0173  0.2589  1500.2680  0.171374 -366.056164 -366.047022 -366.046078 -366.090615  33.636 -2004.969066 -2017.008454 -2028.270358 -1870.594916
74323    gdb_74324                CC1=CC(CC#N)OC1       5.15790    0.852270    0.772350   5.9455   79.98 -0.2469  0.0025  0.2493  1465.4986  0.147008 -401.975302 -401.966289 -401.965345 -402.009811  32.202 -1817.894201 -1828.236804 -1838.312716 -1696.671384
74324    gdb_74325                CC1=NC(CC#C)CO1       3.55853    0.979410    0.808550   1.6087   79.57 -0.2430  0.0248  0.2678  1411.6580  0.146522 -401.941308 -401.932133 -401.931189 -401.976062  33.060 -1796.562660 -1806.803606 -1816.879518 -1675.493583
74325    gdb_74326                CC1=NC(CC#N)CO1       3.54906    0.987320    0.813630   4.9869   74.49 -0.2598  0.0111  0.2710  1376.2126  0.136317 -418.049630 -418.040830 -418.039886 -418.084253  30.926 -1715.931518 -1725.518601 -1735.001517 -1601.157612
74326    gdb_74327                NC1=NC(CC#C)CO1       3.65753    0.988900    0.818610   2.1885   76.03 -0.2242  0.0519  0.2761  1367.5032  0.136138 -417.997467 -417.988608 -417.987664 -418.031937  32.636 -1683.198766 -1692.748826 -1702.231742 -1568.328851
74327    gdb_74328                NC1=NC(CC#N)CN1       3.32354    1.047190    0.851800   6.5921   74.82 -0.2260  0.0384  0.2644  1319.2491  0.138751 -414.224669 -414.216198 -414.215254 -414.258421  31.347 -1664.894956 -1674.687862 -1684.170778 -1549.214299
74328    gdb_74329                NC1=NC(CC#N)CO1       3.61687    1.003990    0.828880   5.5264   70.99 -0.2386  0.0361  0.2746  1326.5936  0.125952 -434.106477 -434.098002 -434.097058 -434.140797  30.507 -1602.999351 -1611.901194 -1620.791114 -1494.412683
74329    gdb_74330               CC1=CC(CC1)C1CC1       3.93774    0.908060    0.775970   0.3269   93.64 -0.2246  0.0338  0.2584  1554.1558  0.206474 -351.166272 -351.157083 -351.156138 -351.200526  35.210 -2222.324379 -2237.000559 -2250.040824 -2068.078274
74330    gdb_74331               CC1=CC(CC1)C1CO1       3.78181    0.953090    0.827370   2.0253   85.71 -0.2328  0.0243  0.2571  1447.5706  0.182584 -387.088778 -387.079804 -387.078860 -387.123100  33.448 -2037.362963 -2050.396325 -2062.251225 -1896.274467
74331    gdb_74332               CC1=CC(CC1)N1CC1       4.00660    0.959430    0.812220   1.0033   90.64 -0.2238  0.0306  0.2544  1478.6190  0.194624 -367.200937 -367.191949 -367.191004 -367.234938  34.192 -2095.472807 -2109.385936 -2121.833205 -1947.445316
74332    gdb_74333               CC1=CC(OC1)C1CC1       4.15301    0.947170    0.818200   1.6702   86.90 -0.2258  0.0239  0.2496  1468.1726  0.182183 -387.087550 -387.078517 -387.077573 -387.121827  33.739 -2036.592382 -2049.588721 -2061.443621 -1895.475648
74333    gdb_74334               CC1=CC(OC1)C1CN1       3.88289    1.043100    0.973910   2.4707   81.55 -0.2334  0.0169  0.2503  1306.4044  0.171518 -403.128429 -403.119715 -403.118771 -403.162195  32.457 -1913.640151 -1925.947485 -1937.209389 -1778.580134
74334    gdb_74335               CC1=CC(OC1)C1CO1       3.55871    1.118540    1.059920   1.4537   77.89 -0.2305  0.0206  0.2511  1230.5254  0.158589 -423.008880 -423.000272 -422.999328 -423.042581  31.721 -1850.893016 -1862.378314 -1873.047222 -1722.529775
74335    gdb_74336               CC1=NC(CO1)C1CC1       3.22263    1.168650    0.997530   1.0801   80.06 -0.2413  0.0273  0.2686  1267.3715  0.171729 -403.162868 -403.154119 -403.153175 -403.197016  32.346 -1935.250934 -1947.536305 -1958.798209 -1800.430625
74336    gdb_74337               CC1=NC(CO1)C1CN1       4.26050    0.977450    0.843120   1.4869   77.56 -0.2419  0.0226  0.2645  1383.8992  0.160369 -419.201957 -419.193258 -419.192313 -419.236393  31.490 -1811.175462 -1822.603028 -1833.271309 -1682.913250
74337    gdb_74338               CC1=NC(CO1)C1CO1       4.38489    0.974160    0.845560   1.1106   73.68 -0.2464  0.0214  0.2678  1362.2740  0.147539 -439.084648 -439.076013 -439.075069 -439.119170  30.761 -1749.833947 -1760.413121 -1770.489033 -1628.363265
74338    gdb_74339               NC1=NC(CO1)C1CC1       3.28891    1.184530    1.013910   1.6400   76.53 -0.2222  0.0568  0.2790  1223.7718  0.161379 -419.219030 -419.210613 -419.209669 -419.252796  31.893 -1821.888923 -1833.493447 -1844.162355 -1693.206280
74339    gdb_74340               NC1=NC(CO1)C1CN1       4.31906    0.992860    0.856870   2.7021   73.97 -0.2251  0.0515  0.2766  1334.6027  0.149973 -435.258274 -435.249886 -435.248942 -435.292480  31.064 -1697.910715 -1708.644256 -1718.720168 -1575.881549
74340    gdb_74341               NC1=NC(CO1)C1CO1       4.41515    0.993520    0.863710   2.2720   70.05 -0.2275  0.0515  0.2790  1309.0685  0.137206 -455.141104 -455.132815 -455.131870 -455.175160  30.309 -1636.656424 -1646.563536 -1656.045824 -1521.270696
74341    gdb_74342               CC1=CC(CC1=O)C#C       3.22294    1.121560    0.902450   2.6595   82.37 -0.2414 -0.0457  0.1957  1286.9891  0.134331 -384.701265 -384.692336 -384.691392 -384.735388  32.718 -1794.880308 -1804.387697 -1813.870613 -1680.408861
74342    gdb_74343               CC1=CC(CC1=O)C#N       3.22596    1.127580    0.905600   3.1433   76.96 -0.2590 -0.0627  0.1963  1257.0544  0.124046 -400.808171 -400.799607 -400.798663 -400.842131  30.627 -1713.360614 -1722.207863 -1731.097783 -1605.164257
74343    gdb_74344               CC1=CC(NC1=O)C#C       3.16867    1.186180    0.961360   3.3385   78.28 -0.2481 -0.0265  0.2216  1223.5794  0.123252 -400.766105 -400.757282 -400.756338 -400.799924  32.270 -1686.963820 -1695.648545 -1704.538465 -1578.678985
74344    gdb_74345               CC1=CC(OC1=N)C#C       3.19916    1.206870    0.971010   2.6957   80.33 -0.2519 -0.0289  0.2230  1216.8276  0.123181 -400.741682 -400.733128 -400.732184 -400.775057  31.669 -1671.638168 -1680.491692 -1689.381612 -1563.074718
74345    gdb_74346       CC1=C[C-](OC1=[NH2+])C#N       3.67581    1.115800    0.861290   6.3827   81.37 -0.2052 -0.0248  0.1804  1274.2515  0.112827 -416.859113 -416.850364 -416.849420 -416.893128  31.209 -1596.723006 -1604.564986 -1612.861910 -1494.938536
74346    gdb_74347               CC1=CC(OC1=O)C#C       3.23306    1.208070    0.973560   4.2934   74.52 -0.2716 -0.0428  0.2288  1197.1280  0.110996 -420.642788 -420.634352 -420.633408 -420.676168  30.690 -1621.852231 -1629.891249 -1638.188173 -1520.029483
74347    gdb_74348               NC1=NC(CC1=O)C#C       3.28024    1.188960    0.959280   0.4876   74.68 -0.2431 -0.0605  0.1826  1192.1004  0.111978 -416.810761 -416.802260 -416.801316 -416.844274  31.707 -1566.381691 -1574.379293 -1582.676217 -1464.282211
74348    gdb_74349               NC1=NC(CC1=O)C#N       3.28444    1.198120    0.964070   3.8555   69.39 -0.2627 -0.0763  0.1864  1161.7174  0.101570 -432.917939 -432.909713 -432.908769 -432.951346  29.727 -1485.032679 -1492.313666 -1500.017594 -1389.244058
74349    gdb_74350               CC1=CC(CC1=O)C=O       3.25310    1.070170    0.864070   1.6283   77.93 -0.2491 -0.0600  0.1891  1312.5657  0.134258 -421.880854 -421.871913 -421.870969 -421.915764  31.522 -1770.898169 -1780.397400 -1789.880316 -1656.664548
74350    gdb_74351               CC1=CC(NC1=O)C=O       3.00289    1.244730    0.997430   4.4295   73.31 -0.2513 -0.0481  0.2033  1186.6059  0.123397 -437.947226 -437.938622 -437.937678 -437.981034  30.805 -1663.943025 -1672.764546 -1681.654467 -1555.395263
74351    gdb_74352       CC1=C[C-](OC1=[NH2+])C=O       3.52332    1.126430    0.858710   5.5872   82.67 -0.2013 -0.0376  0.1638  1294.4074  0.123613 -437.937447 -437.928588 -437.927644 -437.971566  31.786 -1657.806614 -1666.468121 -1675.358041 -1549.454008
74352    gdb_74353               NC1=NC(CC1=O)C=O       3.11500    1.220540    0.974790   2.8658   69.09 -0.2409 -0.0639  0.1770  1169.3575  0.111998 -453.993893 -453.985489 -453.984545 -454.027500  30.451 -1544.622816 -1552.680659 -1560.977583 -1442.326299
74353    gdb_74354                CC1=CC(CC1)NC=O       4.20214    0.830480    0.756530   4.0257   85.09 -0.2337  0.0164  0.2501  1545.5581  0.171417 -403.199450 -403.190195 -403.189251 -403.234430  33.721 -1958.206468 -1970.174320 -1981.436224 -1823.908247
74354    gdb_74355                CC1=CC(CC1)OC=O       3.94590    0.841940    0.757490   4.5864   81.30 -0.2514  0.0027  0.2541  1527.3843  0.158456 -423.072449 -423.063319 -423.062375 -423.107547  32.655 -1890.783136 -1901.940873 -1912.609781 -1763.296525
74355    gdb_74356                CC1=CC(CC=O)CC1       3.11703    0.902640    0.735830   2.9954   86.93 -0.2348 -0.0186  0.2162  1564.7300  0.181419 -387.124157 -387.114625 -387.113681 -387.159534  34.556 -2059.563604 -2072.246816 -2084.101716 -1919.137130
74356    gdb_74357                CC1=CC(CC=O)OC1       5.17852    0.787990    0.718800   4.2915   80.13 -0.2345 -0.0167  0.2178  1568.8902  0.157146 -423.045173 -423.035731 -423.034787 -423.080706  33.153 -1873.667200 -1884.629155 -1895.298063 -1746.453556
74357    gdb_74358                CC1=CC(OC=N)OC1       4.61080    0.860940    0.798190   3.5800   78.28 -0.2564  0.0032  0.2596  1470.5859  0.146786 -439.095334 -439.086321 -439.085377 -439.129982  32.002 -1756.539508 -1766.881484 -1776.957396 -1635.147892
74358    gdb_74359                CC1=CC(OC=O)OC1       4.67056    0.849630    0.785880   5.0154   73.57 -0.2593 -0.0034  0.2559  1456.4736  0.134532 -458.998348 -458.989516 -458.988571 -459.032845  31.035 -1707.950859 -1717.517861 -1727.000149 -1593.202053
74359    gdb_74360                CC1=NC(CC=O)CO1       3.91764    0.876790    0.749700   3.3921   74.55 -0.2425 -0.0199  0.2225  1483.9100  0.146475 -439.120359 -439.111118 -439.110174 -439.156078  31.887 -1772.242921 -1782.441825 -1792.517737 -1651.523367
74360    gdb_74361                NC1=NC(CC=O)CO1       3.99898    0.889600    0.761190   4.2933   71.05 -0.2309 -0.0148  0.2161  1433.6911  0.136155 -455.176844 -455.167930 -455.166986 -455.212364  31.434 -1659.083595 -1668.598514 -1678.081430 -1544.616541
74361    gdb_74362                CC1=CC(CCC1)C#C       2.64827    1.184430    0.873020   1.0750   91.84 -0.2331  0.0232  0.2563  1375.4361  0.182564 -349.949648 -349.940534 -349.939590 -349.983251  35.322 -2086.733489 -2099.679627 -2111.534527 -1945.449837
74362    gdb_74363                CC1=CC(CCC1)C#N       2.65642    1.188860    0.875560   4.5899   86.27 -0.2513  0.0062  0.2575  1345.8924  0.172395 -366.058876 -366.050130 -366.049186 -366.092315  33.201 -2006.670871 -2018.958752 -2030.220656 -1871.661682
74363    gdb_74364                CC1=CC(COC1)C#C       2.68562    1.259860    1.014210   1.6599   84.51 -0.2398  0.0155  0.2553  1243.8801  0.158517 -385.863766 -385.854859 -385.853915 -385.897309  33.695 -1896.508528 -1907.806828 -1918.475736 -1768.302164
74364    gdb_74365                CC1=CC(COC1)C#N       2.70371    1.269000    1.020980   4.9304   79.10 -0.2614 -0.0029  0.2585  1213.9132  0.148360 -401.972412 -401.963891 -401.962947 -402.005754  31.556 -1816.080699 -1826.732037 -1836.807949 -1694.125580
74365    gdb_74366                CC1=CC(NCC1)C#N       2.70812    1.215050    0.899310   4.6907   82.70 -0.2414  0.0023  0.2437  1305.3219  0.160897 -382.092615 -382.083959 -382.083015 -382.126048  32.623 -1879.238225 -1890.693402 -1901.362310 -1750.602645
74366    gdb_74367                CC1=CC(OCC1)C#C       2.76182    1.227410    0.912660   1.7977   85.02 -0.2426  0.0167  0.2593  1304.5542  0.158189 -385.863082 -385.854192 -385.853248 -385.896610  33.807 -1896.079312 -1907.388279 -1918.057187 -1767.863535
74367    gdb_74368                CC1=CC(OCC1)C#N       2.76015    1.236020    0.919000   5.1993   79.52 -0.2606 -0.0013  0.2594  1273.5757  0.147922 -401.969841 -401.961299 -401.960355 -402.003230  31.766 -1814.467374 -1825.105534 -1835.181446 -1692.541748
74368    gdb_74369                CC1=NC(CCO1)C#C       2.75147    1.323990    1.092580   1.8545   79.18 -0.2435  0.0225  0.2660  1171.9279  0.147380 -401.937262 -401.928537 -401.927593 -401.970725  32.660 -1794.023758 -1804.547084 -1814.622996 -1672.144568
74369    gdb_74370                CC1=NC(CCO1)C#N       2.77410    1.332070    1.093320   4.2056   74.02 -0.2650  0.0036  0.2686  1146.2108  0.137037 -418.045021 -418.036631 -418.035687 -418.078376  30.608 -1713.039329 -1722.883690 -1732.366606 -1597.469742
74370    gdb_74371                NC1=NC(CCO1)C#C       2.78886    1.343380    1.107350   2.1609   75.71 -0.2273  0.0437  0.2710  1132.5676  0.137072 -417.994828 -417.986455 -417.985510 -418.027756  32.185 -1681.542770 -1691.397799 -1700.880087 -1565.705236
74371    gdb_74372                NC1=NC(CCO1)C#N       2.81606    1.351250    1.107260   5.1870   70.62 -0.2443  0.0258  0.2701  1106.9741  0.126664 -434.103589 -434.095526 -434.094582 -434.136396  30.242 -1601.187105 -1610.347481 -1619.237401 -1491.651016
74372    gdb_74373                NC1=NC(COC1)C#C       2.70891    1.351510    1.083780   2.1134   76.94 -0.2294  0.0189  0.2483  1146.4567  0.136395 -417.975280 -417.966824 -417.965880 -418.008308  32.368 -1669.276224 -1679.079170 -1688.562086 -1553.501441
74373    gdb_74374                NC1=NC(COC1)C#N       2.72031    1.366420    1.091830   5.2427   71.71 -0.2487  0.0021  0.2508  1116.6476  0.126108 -434.084011 -434.075905 -434.074961 -434.116864  30.345 -1588.901734 -1598.035127 -1606.925047 -1479.394511
74374    gdb_74375                CC1=CC(CCC1)C=O       2.69599    1.111840    0.834890   3.3080   87.09 -0.2369 -0.0215  0.2155  1408.3720  0.182635 -387.129006 -387.119874 -387.118930 -387.163494  34.047 -2062.606395 -2075.540611 -2087.395511 -1921.622066
74375    gdb_74376                CC1=CC(COC1)C=O       2.66928    1.214090    0.941500   3.2950   80.08 -0.2342 -0.0272  0.2071  1280.4371  0.158586 -423.044660 -423.035779 -423.034834 -423.078653  32.534 -1873.345288 -1884.659276 -1895.327556 -1745.165280
74376    gdb_74377                CC1=CC(OCC1)C=O       2.55731    1.255070    0.893910   3.2293   79.67 -0.2374 -0.0284  0.2090  1307.2522  0.158035 -423.046494 -423.037488 -423.036544 -423.081194  32.717 -1874.496140 -1885.731688 -1896.400596 -1746.759780
74377    gdb_74378                CC1=CN(CCC1)C=O       2.54268    1.286840    0.889580   3.9937   87.10 -0.2079  0.0022  0.2101  1321.1160  0.172493 -403.204703 -403.196051 -403.195107 -403.238010  32.749 -1961.502773 -1973.849012 -1985.110916 -1826.154729
74378    gdb_74379                CC1=NC(CCO1)C=O       3.08100    1.178760    0.909080   2.6010   74.45 -0.2420 -0.0237  0.2183  1272.6198  0.147063 -439.120181 -439.111427 -439.110483 -439.154197  31.636 -1772.131224 -1782.635725 -1792.711637 -1650.343022
74379    gdb_74380                NC1=NC(CCO1)C=O       3.16492    1.188740    0.917410   2.8109   70.88 -0.2260 -0.0179  0.2082  1232.5492  0.136732 -455.177967 -455.169545 -455.168601 -455.211508  31.172 -1659.788288 -1669.611941 -1679.094857 -1544.079393
74380    gdb_74381                NC1=NC(COC1)C=O       2.98843    1.217960    0.923530   4.0715   71.77 -0.2330 -0.0219  0.2111  1229.6914  0.136218 -455.158749 -455.150294 -455.149350 -455.192224  31.363 -1647.728820 -1657.531766 -1667.014682 -1531.978510
74381    gdb_74382             CC12N=C(N)C3OC1C23       3.01228    1.750890    1.306950   1.6552   73.27 -0.2109  0.0142  0.2252   984.5059  0.136890 -417.971402 -417.963980 -417.963036 -418.002702  30.139 -1666.842744 -1677.294534 -1686.777450 -1549.983626
74382    gdb_74383             CC1=CC2(C)C3CC1C23       2.91360    1.591340    1.213310   0.2589   88.07 -0.2076  0.0269  0.2345  1112.1511  0.183101 -349.940412 -349.932313 -349.931369 -349.972387  32.896 -2080.937816 -2094.520876 -2106.375776 -1938.632580
74383    gdb_74384             CC1=CC2(C)C3CC1N23       2.96841    1.628010    1.231080   1.7197   83.98 -0.2049  0.0131  0.2180  1084.1133  0.171545 -365.987595 -365.979576 -365.978632 -366.019573  32.047 -1961.941401 -1974.685482 -1985.947386 -1826.015422
74384    gdb_74385             CC1=CC2(C)C3OC1C23       3.03796    1.608120    1.235950   1.4310   80.86 -0.2147  0.0097  0.2243  1068.4459  0.158709 -385.855118 -385.847182 -385.846238 -385.887046  31.639 -1891.081830 -1902.989441 -1913.658349 -1761.862039
74385    gdb_74386             CC1=CC2(O)C3CC1C23       2.96546    1.605510    1.224920   1.3918   80.25 -0.2114  0.0230  0.2344  1060.3042  0.159439 -385.861672 -385.853884 -385.852940 -385.893340  31.768 -1895.194524 -1907.195006 -1917.863914 -1765.811581
74386    gdb_74387             CC1=CC2(O)C3OC1C23       3.08640    1.624380    1.247400   0.6216   73.09 -0.2146  0.0050  0.2196  1016.6553  0.135099 -421.775290 -421.767696 -421.766752 -421.806868  30.462 -1704.655809 -1715.000295 -1724.483211 -1588.331328
74387    gdb_74388             CC1=CC2(C)C3CC2C13       3.11409    1.529010    1.182650   0.2235   88.56 -0.2075  0.0169  0.2244  1125.8574  0.182764 -349.913061 -349.905022 -349.904078 -349.944985  32.779 -2063.774817 -2077.395527 -2089.250427 -1921.437578
74388    gdb_74389             CC1=CC2(C)C3CN2C13       3.21558    1.556510    1.210830   1.6135   84.78 -0.2068  0.0043  0.2112  1093.2888  0.171112 -365.943301 -365.935342 -365.934397 -365.975218  32.053 -1934.146518 -1946.928249 -1958.189525 -1798.182260
74389    gdb_74390             CC1=CC2(C)C3OC2C13       3.22792    1.523840    1.180630   1.9924   80.75 -0.2207  0.0028  0.2235  1090.7228  0.158120 -385.825574 -385.817671 -385.816727 -385.857426  31.727 -1872.542704 -1884.471023 -1895.139931 -1743.275223
74390    gdb_74391             CC1=CC2(O)C3CC2C13       3.23480    1.537010    1.199920   1.5133   80.88 -0.2132  0.0119  0.2251  1073.3663  0.159262 -385.839927 -385.832177 -385.831233 -385.871583  31.571 -1881.549341 -1893.573668 -1904.242576 -1752.158868
74391    gdb_74392             CC1=CC2(O)C3NC2C13       3.31045    1.540090    1.201100   2.3278   77.05 -0.2172  0.0045  0.2217  1052.3176  0.148113 -401.876634 -401.869205 -401.868260 -401.908041  30.443 -1755.979142 -1767.315720 -1777.391005 -1632.809793
74392    gdb_74393             CC1=CC2(O)C3OC2C13       3.25359    1.548870    1.194310   3.1388   73.19 -0.2237 -0.0027  0.2210  1041.0363  0.134350 -421.746812 -421.739103 -421.738159 -421.778549  30.646 -1686.785608 -1697.057930 -1706.540846 -1570.560901
74393    gdb_74394             CC1=CC2(C)CC(C1)O2       2.88185    1.478920    1.165110   1.6549   84.28 -0.2259  0.0149  0.2408  1149.8803  0.182549 -387.096116 -387.087744 -387.086800 -387.128369  33.684 -2041.967624 -2055.378747 -2067.233647 -1899.580812
74394    gdb_74395             CC1=CC2(C)CC(C2)C1       2.71852    1.463470    1.137270   0.2586   91.81 -0.2207  0.0277  0.2483  1199.4679  0.206821 -351.171124 -351.162591 -351.161647 -351.203418  34.960 -2225.369052 -2240.456879 -2253.497771 -2069.893030
74395    gdb_74396             CC1=CC2(O)CC(C2)C1       2.77467    1.471710    1.147030   1.5818   84.07 -0.2246  0.0214  0.2460  1147.8685  0.183234 -387.097885 -387.089631 -387.088687 -387.129938  33.821 -2043.077688 -2056.562856 -2068.417756 -1900.565374
74396    gdb_74397             CC1=CC2(O)CN(C2)C1       2.83737    1.502590    1.164810   2.2477   80.52 -0.2095  0.0147  0.2242  1116.2164  0.171554 -403.123511 -403.115364 -403.114419 -403.155512  33.012 -1910.554062 -1923.217194 -1934.478470 -1774.386492
74397    gdb_74398             CC1=NC2(C)CC(C2)O1       2.90179    1.578760    1.231210   1.3841   79.80 -0.2401  0.0256  0.2657  1090.5230  0.171496 -403.166518 -403.158382 -403.157438 -403.198634  32.506 -1937.541342 -1950.211376 -1961.473280 -1801.445935
74398    gdb_74399             CC1=CC2(C)CC1(C)C2       2.66764    1.476770    1.134600   0.2964   91.77 -0.2095  0.0260  0.2355  1206.3621  0.204639 -351.146112 -351.136817 -351.135873 -351.179133  37.028 -2209.673797 -2224.283462 -2237.324354 -2054.653974
74399    gdb_74400             CC1=CC2(C)CC1(C)O2       2.71196    1.541060    1.172450   1.6680   84.02 -0.2193  0.0144  0.2337  1151.1838  0.180266 -387.070311 -387.061154 -387.060209 -387.103302  35.869 -2025.774755 -2038.693282 -2050.547555 -1883.851044
74400    gdb_74401             CC1=CC2(C)CC1(O)C2       2.74133    1.489970    1.151900   1.3147   84.37 -0.2155  0.0212  0.2368  1153.9323  0.181008 -387.072576 -387.063484 -387.062540 -387.105485  35.917 -2027.196062 -2040.155378 -2052.010278 -1885.220896
74401    gdb_74402             CC1=CC2(O)CC1(C)C2       2.69559    1.494040    1.145640   1.5668   83.93 -0.2155  0.0204  0.2359  1150.3290  0.181089 -387.071497 -387.062495 -387.061551 -387.104252  35.869 -2026.518980 -2039.534772 -2051.389672 -1884.447178
74402    gdb_74403             CC1=CC2(O)CC1(O)C2       2.77052    1.506950    1.162830   1.6309   76.61 -0.2209  0.0157  0.2366  1098.7358  0.157459 -422.996659 -422.987877 -422.986933 -423.029278  34.736 -1843.224229 -1854.600339 -1865.269247 -1714.182023
74403    gdb_74404              CC1=CC2(C)CC1C2=O       2.57857    1.490540    1.268770   2.5132   82.47 -0.2319  0.0086  0.2404  1105.0529  0.158142 -385.895912 -385.887276 -385.886332 -385.928839  33.007 -1916.680432 -1928.148787 -1938.817695 -1788.087523
74404    gdb_74405              CC1=CC2(C)NC1C2=O       2.60104    1.516460    1.279890   3.2093   78.86 -0.2309  0.0022  0.2331  1080.9994  0.146766 -401.935594 -401.927090 -401.926146 -401.968426  32.266 -1792.977073 -1803.639079 -1813.714991 -1670.701924
74405    gdb_74406              CC1=CC2(C)OC1C2=O       2.63982    1.526470    1.260750   2.4941   75.22 -0.2481 -0.0022  0.2460  1071.1467  0.133781 -421.815323 -421.806797 -421.805853 -421.848336  31.763 -1729.776877 -1739.536524 -1749.019440 -1614.352871
74406    gdb_74407              CC1=CC2(O)CC1C2=O       2.58742    1.515310    1.279270   2.3599   74.88 -0.2302  0.0022  0.2324  1055.6240  0.134287 -421.818586 -421.810080 -421.809136 -421.851665  31.959 -1731.824439 -1741.596636 -1751.079552 -1616.441849
74407    gdb_74408              CC1=CC2(C)CC1C=C2       2.86641    1.539140    1.289420   0.2820   87.56 -0.2104  0.0033  0.2136  1098.8230  0.183156 -349.959349 -349.951205 -349.950260 -349.991296  33.386 -2092.820954 -2106.375776 -2118.230048 -1950.498147
74408    gdb_74409              CC1=CC2(C)OC1C=C2       2.99676    1.575550    1.324040   1.7029   79.64 -0.2099 -0.0104  0.1995  1050.7142  0.158576 -385.876764 -385.868747 -385.867802 -385.908673  32.298 -1904.664890 -1916.521673 -1927.189953 -1775.433177
74409    gdb_74410              CC1=CC2(O)CC1C=C2       2.92325    1.553140    1.302600   1.6620   79.90 -0.2167 -0.0015  0.2152  1047.1963  0.159674 -385.884616 -385.876829 -385.875884 -385.916215  32.131 -1909.592091 -1921.593200 -1932.261481 -1780.165849
74410    gdb_74411             CC12CC1(C)N=C(N)O2       2.63537    1.559560    1.186410   1.6253   76.74 -0.2134  0.0562  0.2696  1108.2128  0.158932 -419.230099 -419.221277 -419.220333 -419.262800  34.455 -1828.834820 -1840.185203 -1850.854111 -1699.483880
74411    gdb_74412             CC1=CC2(C)CC2(C)C1       2.61260    1.365230    1.077370   0.2433   92.50 -0.2125  0.0295  0.2420  1262.1374  0.204643 -351.175813 -351.166227 -351.165282 -351.209278  37.446 -2228.311442 -2242.738501 -2255.778766 -2073.570233
74412    gdb_74413             CC1=CC2(C)CC2(O)C1       2.69908    1.369220    1.089080   1.4421   85.21 -0.2128  0.0244  0.2373  1211.2521  0.181149 -387.099736 -387.090513 -387.089569 -387.132837  36.161 -2044.239207 -2057.116319 -2068.971219 -1902.384522
74413    gdb_74414             CC1=CC2(C)NC2(C)C1       2.67413    1.380160    1.073600   1.4992   88.98 -0.2159  0.0248  0.2407  1242.9352  0.193190 -367.218576 -367.209151 -367.208207 -367.251903  36.688 -2106.541438 -2120.180346 -2132.628242 -1958.091006
74414    gdb_74415             CC1=CC2(C)OC2(C)C1       2.71956    1.392100    1.069170   1.8830   84.87 -0.2290  0.0131  0.2421  1227.2289  0.180224 -387.107021 -387.097595 -387.096651 -387.140446  36.201 -2048.810610 -2061.560338 -2073.415238 -1907.159238
74415    gdb_74416             CC1=CC2(O)CC2(C)C1       2.72046    1.366000    1.092540   1.2696   84.98 -0.2163  0.0253  0.2416  1210.1753  0.181042 -387.098924 -387.089625 -387.088681 -387.132119  36.278 -2043.729670 -2056.559091 -2068.413991 -1901.933971
74416    gdb_74417             CC1=CC2(O)CC2(O)C1       2.85319    1.369390    1.118280   1.9707   77.43 -0.2216  0.0187  0.2403  1152.7142  0.157531 -423.021595 -423.012692 -423.011748 -423.054377  34.938 -1858.871793 -1870.171975 -1880.840883 -1729.931871
74417    gdb_74418             CC1=NC2(C)CC2(C)O1       2.61182    1.528070    1.169730   1.2674   80.21 -0.2327  0.0273  0.2600  1149.1361  0.169279 -403.175039 -403.165833 -403.164889 -403.208359  34.948 -1942.888346 -1954.886945 -1966.148849 -1807.548460
74418    gdb_74419            CC12CC1C(=O)C(N)=N2       2.90276    1.496790    1.160170   0.9149   75.97 -0.2262 -0.0534  0.1728  1081.3204  0.136431 -418.040739 -418.032542 -418.031597 -418.072964  32.056 -1710.352336 -1720.317806 -1729.800095 -1594.073663
74419    gdb_74420              CC1=CC2(C)CC2C1=O       2.84491    1.406030    1.096090   3.3612   83.04 -0.2331 -0.0435  0.1896  1168.6023  0.158679 -385.926591 -385.917873 -385.916928 -385.959716  33.114 -1935.931781 -1947.348680 -1958.016960 -1807.463118
74420    gdb_74421              CC1=CC2(C)CN2C1=O       2.89667    1.484710    1.127040   4.1810   79.37 -0.2461 -0.0453  0.2008  1123.5141  0.146934 -401.975458 -401.966894 -401.965950 -402.008472  32.160 -1817.992092 -1828.616447 -1838.692359 -1695.831150
74421    gdb_74422              CC1=CC2(C)NC2C1=O       2.91520    1.414010    1.092940   3.6788   79.28 -0.2297 -0.0508  0.1789  1150.7045  0.147035 -401.961616 -401.952992 -401.952047 -401.994685  32.441 -1809.306112 -1819.892817 -1829.968101 -1687.179683
74422    gdb_74423              CC1=CC2(C)OC2C1=O       2.97358    1.420710    1.089810   3.3808   75.05 -0.2403 -0.0647  0.1756  1134.2896  0.134126 -421.842998 -421.834408 -421.833463 -421.876098  31.864 -1747.143188 -1756.862675 -1766.344964 -1631.773776
74423    gdb_74424              CC1=CC2(O)CC2C1=O       2.90302    1.417010    1.099170   3.8515   75.38 -0.2372 -0.0498  0.1874  1117.9868  0.134800 -421.845775 -421.837309 -421.836365 -421.878695  32.052 -1748.885781 -1758.683079 -1768.165995 -1633.403417
74424    gdb_74425               CC1=CC2(C)CC2CC1       2.56745    1.407230    1.059640   0.2862   92.68 -0.2122  0.0295  0.2417  1256.9907  0.206646 -351.176278 -351.167330 -351.166386 -351.209153  35.784 -2228.603234 -2243.430644 -2256.471536 -2073.491794
74425    gdb_74426               CC1=CC2(C)CC2OC1       2.66703    1.441040    1.088100   1.1237   85.61 -0.2130  0.0213  0.2343  1201.7766  0.182115 -387.088660 -387.079811 -387.078867 -387.121597  34.550 -2037.288917 -2050.400718 -2062.255618 -1895.331321
74426    gdb_74427               CC1=CC2(C)NC2CC1       2.58877    1.400710    1.065330   1.5319   89.09 -0.2250  0.0246  0.2495  1239.2053  0.195117 -367.216273 -367.207375 -367.206431 -367.249340  35.019 -2105.096285 -2119.065890 -2131.513786 -1956.482701
74427    gdb_74428               CC1=CC2(C)OC2CC1       2.66819    1.442140    1.064950   1.8060   85.12 -0.2273  0.0114  0.2386  1212.4472  0.182328 -387.107164 -387.098390 -387.097446 -387.140003  34.356 -2048.900344 -2062.059207 -2073.914107 -1906.881252
74428    gdb_74429               CC1=CC2(O)CC2CC1       2.60970    1.394600    1.076420   1.1992   85.24 -0.2234  0.0226  0.2460  1209.4482  0.182741 -387.096030 -387.087242 -387.086297 -387.128964  34.744 -2041.913658 -2055.063737 -2066.918010 -1899.954180
74429    gdb_74430               CC1=CC2(O)CC2OC1       2.73022    1.437360    1.102790   1.8199   78.40 -0.2284  0.0138  0.2422  1152.5133  0.158292 -423.010774 -423.002157 -423.001213 -423.043578  33.423 -1852.081518 -1863.561168 -1874.230076 -1723.155402
74430    gdb_74431               CC1=NC2(C)CC2CO1       2.74186    1.513820    1.140630   1.5502   81.18 -0.2250  0.0261  0.2511  1146.7100  0.170934 -403.166414 -403.157724 -403.156780 -403.199351  33.416 -1937.476081 -1949.798475 -1961.060379 -1801.895859
74431    gdb_74432             CC1=CC2(C)CC3C1C23       2.90356    1.555510    1.256260   0.2917   87.82 -0.2103  0.0273  0.2376  1104.7988  0.182987 -349.941205 -349.933135 -349.932190 -349.973106  33.024 -2081.435430 -2095.036688 -2106.890960 -1939.083759
74432    gdb_74433             CC1=CC2(C)CC3C1N23       3.00939    1.570410    1.281490   1.7149   83.87 -0.2072  0.0134  0.2206  1075.9955  0.171378 -365.988539 -365.980548 -365.979604 -366.020437  32.169 -1962.533770 -1975.295421 -1986.557325 -1826.557590
74433    gdb_74434             CC1=CC2(C)CN3C1C23       2.95439    1.579270    1.263220   1.5666   84.12 -0.2197  0.0122  0.2319  1081.1441  0.171211 -365.978250 -365.970237 -365.969293 -366.010175  32.250 -1956.077330 -1968.825175 -1980.087079 -1820.118092
74434    gdb_74435             CC1=CC2(C)OC3C1C23       3.12203    1.568520    1.286280   1.4956   80.59 -0.2202  0.0114  0.2316  1055.3385  0.158453 -385.861296 -385.853381 -385.852436 -385.893138  31.888 -1894.958581 -1906.879369 -1917.547650 -1765.684824
74435    gdb_74436             CC1=CC2(O)CC3C1C23       2.96173    1.572890    1.266600   1.4968   80.43 -0.2188  0.0183  0.2371  1053.7126  0.159495 -385.867598 -385.859874 -385.858930 -385.899192  31.751 -1898.913143 -1910.953785 -1921.622693 -1769.483764
74436    gdb_74437             CC1=CC2(O)CN3C1C23       3.00995    1.598070    1.274430   2.4880   76.80 -0.2239  0.0026  0.2265  1029.8624  0.147674 -401.903652 -401.895985 -401.895041 -401.935258  30.996 -1772.933181 -1784.120411 -1794.196323 -1649.888706
74437    gdb_74438               CC1=CC2(C)CC1CO2       2.87628    1.514860    1.292060   1.6229   83.64 -0.2276  0.0197  0.2473  1097.4118  0.183181 -387.107102 -387.098866 -387.097921 -387.139226  33.201 -2048.861438 -2062.357902 -2074.212174 -1906.393677
74438    gdb_74439               CC1=CC2(C)CCC1C2       2.68992    1.501540    1.259320   0.3095   90.67 -0.2211  0.0315  0.2526  1148.4636  0.207523 -351.185372 -351.176923 -351.175978 -351.217623  34.551 -2234.309800 -2249.450338 -2262.490602 -2078.806795
74439    gdb_74440               CC1=CC2(C)CCC1O2       2.81036    1.540430    1.290220   1.5920   83.14 -0.2308  0.0228  0.2536  1099.4512  0.183359 -387.110522 -387.102248 -387.101304 -387.142723  33.221 -2051.007519 -2064.480137 -2076.335037 -1908.588076
74440    gdb_74441               CC1=CC2(C)COC1C2       2.79992    1.526730    1.282730   1.4144   83.59 -0.2304  0.0187  0.2491  1101.7593  0.183326 -387.103442 -387.095193 -387.094249 -387.135598  33.135 -2046.564755 -2060.053061 -2071.907961 -1904.117075
74441    gdb_74442               CC1=CC2(C)COC1O2       2.94176    1.568670    1.317720   1.7897   75.98 -0.2360  0.0107  0.2467  1051.3755  0.159146 -423.032144 -423.024088 -423.023143 -423.064235  31.755 -1865.491386 -1877.323068 -1887.991348 -1736.117855
74442    gdb_74443               CC1=CC2(C)OCC1O2       3.03370    1.546620    1.324160   1.8405   75.99 -0.2324  0.0110  0.2434  1049.5553  0.159005 -423.034392 -423.026326 -423.025382 -423.066489  31.823 -1866.902026 -1878.727433 -1889.396341 -1737.532260
74443    gdb_74444               CC1=CC2(O)CCC1C2       2.73884    1.512120    1.271260   1.6148   82.90 -0.2267  0.0273  0.2540  1097.6189  0.183853 -387.109608 -387.101374 -387.100429 -387.141716  33.478 -2050.433976 -2063.931694 -2075.785967 -1907.956175
74444    gdb_74445               CC1=CC2(O)COC1C2       2.85251    1.540610    1.296910   2.3717   76.14 -0.2345  0.0104  0.2450  1049.8691  0.159819 -423.027370 -423.019435 -423.018491 -423.059240  31.934 -1862.495658 -1874.403268 -1885.072177 -1732.983448
74445    gdb_74446               CC12CCC1OC(N)=N2       2.77733    1.533180    1.257680   1.3750   76.14 -0.2183  0.0585  0.2769  1074.1119  0.160564 -419.233128 -419.224877 -419.223933 -419.265814  32.414 -1830.735545 -1842.444235 -1853.113143 -1701.375192
74446    gdb_74447               CC1=CC2(C)CCC2C1       2.61992    1.373540    1.165270   0.3198   91.95 -0.2251  0.0325  0.2576  1217.9119  0.206239 -351.175931 -351.167003 -351.166059 -351.209014  35.363 -2228.385488 -2243.225448 -2256.266340 -2073.404570
74447    gdb_74448               CC1=CC2(C)COC2C1       2.69761    1.403890    1.167260   1.7104   84.89 -0.2328  0.0249  0.2578  1174.8283  0.182446 -387.099270 -387.090601 -387.089656 -387.132183  33.644 -2043.946788 -2057.171540 -2069.025812 -1901.974131
74448    gdb_74449               CC1=CC2(C)OCC2C1       2.79768    1.374500    1.170220   2.0613   84.47 -0.2307  0.0199  0.2506  1174.6838  0.182371 -387.101869 -387.093172 -387.092228 -387.134846  33.752 -2045.577684 -2058.784865 -2070.639765 -1903.645188
74449    gdb_74450               CC1=CC2(O)CCC2C1       2.70605    1.382520    1.165640   1.9130   84.64 -0.2348  0.0179  0.2528  1171.4997  0.182836 -387.104661 -387.096089 -387.095144 -387.137373  34.107 -2047.329689 -2060.615309 -2072.469582 -1905.230903
74450    gdb_74451               CC1=CC2(O)COC2C1       2.77663    1.414630    1.167820   2.7102   77.69 -0.2416  0.0091  0.2508  1128.5357  0.158960 -423.025820 -423.017493 -423.016549 -423.058407  32.406 -1861.523019 -1873.184646 -1883.853554 -1732.460733
74451    gdb_74452               CC1=NC2(C)CCC2O1       2.75154    1.505410    1.237820   1.0517   79.58 -0.2357  0.0288  0.2645  1114.2396  0.170909 -403.176836 -403.168226 -403.167282 -403.210019  32.881 -1944.015979 -1956.388574 -1967.650478 -1808.590125
74452    gdb_74453              CC1=CC2(CC1C2)C#C       3.86887    1.174410    1.051120   1.0783   88.75 -0.2201  0.0167  0.2367  1204.1008  0.158848 -348.697870 -348.689666 -348.688722 -348.730185  32.879 -1929.083148 -1940.823214 -1951.492122 -1800.362227
74453    gdb_74454              CC1=CC2(CC1C2)C#N       3.86837    1.180320    1.056190   4.7278   82.83 -0.2386 -0.0006  0.2380  1175.0355  0.148718 -364.805993 -364.798162 -364.797218 -364.838129  30.718 -1848.327132 -1859.412078 -1869.487990 -1725.871261
74454    gdb_74455              CC1=CC2(CC1N2)C#N       4.01032    1.189960    1.068990   4.7037   79.23 -0.2473 -0.0075  0.2398  1150.2856  0.137022 -380.835643 -380.827896 -380.826952 -380.867753  30.054 -1718.328602 -1728.577079 -1738.059995 -1602.233790
74455    gdb_74456              CC1=CC2(CC1O2)C#C       4.09637    1.193790    1.072790   2.0568   80.90 -0.2315  0.0012  0.2326  1158.5832  0.134328 -384.611700 -384.603637 -384.602692 -384.643994  31.625 -1738.677464 -1748.728276 -1758.210565 -1623.058304
74456    gdb_74457              CC1=CC2(CC1O2)C#N       4.10021    1.199250    1.077530   5.1706   75.13 -0.2511 -0.0181  0.2330  1130.7262  0.123990 -400.716174 -400.708457 -400.707513 -400.748299  29.592 -1655.631668 -1665.010418 -1673.900338 -1546.283832
74457    gdb_74458              CC1=CC2(CC1C2)C=O       3.27308    1.252230    1.056790   3.0461   82.24 -0.2251 -0.0253  0.1998  1187.1985  0.158879 -385.874385 -385.866169 -385.865224 -385.907278  31.605 -1903.172046 -1914.903954 -1925.572235 -1774.557801
74458    gdb_74459              CC1=CC2(CC1N2)C=O       3.96143    1.152690    1.065630   2.5134   78.51 -0.2370 -0.0329  0.2041  1177.6107  0.147190 -401.905266 -401.897054 -401.896110 -401.938378  31.023 -1773.945980 -1784.791218 -1794.867130 -1651.846534
74459    gdb_74460              CC1=CC2(CC1O2)C=O       3.52942    1.248040    1.077520   2.9322   74.36 -0.2381 -0.0389  0.1991  1145.6031  0.134259 -421.789199 -421.781063 -421.780119 -421.822095  30.525 -1713.383832 -1723.388208 -1732.871124 -1597.886408
74460    gdb_74461            CC1=CC2(CC2)C(=O)C1       2.89289    1.355820    1.007210   2.7666   84.69 -0.2277 -0.0128  0.2148  1216.4107  0.158612 -385.925018 -385.916502 -385.915558 -385.958028  32.697 -1934.944709 -1946.488365 -1957.157273 -1806.403883
74461    gdb_74462            CC1=CC2(CC2)C(=O)N1       2.99538    1.401250    1.038170   3.4286   80.84 -0.2025  0.0029  0.2054  1170.9852  0.147959 -401.998074 -401.989666 -401.988722 -402.030814  32.257 -1832.183835 -1842.906082 -1852.981994 -1709.850956
74462    gdb_74463            CC1=CC2(CN2)C(=O)C1       2.86930    1.375570    1.008550   4.1444   81.60 -0.2269 -0.0217  0.2053  1194.7550  0.147206 -401.960129 -401.951734 -401.950789 -401.993136  31.849 -1808.373006 -1819.103410 -1829.178695 -1686.207672
74463    gdb_74464            CC1=CC2(CN2)C(=O)N1       2.96916    1.420390    1.038160   4.7775   77.82 -0.2081 -0.0120  0.1961  1150.6498  0.136454 -418.032326 -418.024019 -418.023075 -418.065053  31.475 -1705.073102 -1714.969547 -1724.452463 -1589.109439
74464    gdb_74465            CC1=CC2(CO2)C(=O)C1       2.92498    1.378350    1.011130   3.7698   77.31 -0.2404 -0.0349  0.2056  1175.4340  0.134443 -421.841197 -421.832907 -421.831963 -421.874167  31.090 -1746.013045 -1755.920784 -1765.403700 -1630.562056
74465    gdb_74466            CC1=CC2(CO2)C(=O)N1       3.02554    1.423130    1.040730   4.4772   73.46 -0.2199 -0.0253  0.1946  1131.5753  0.123635 -437.912597 -437.904403 -437.903459 -437.945259  30.726 -1642.213016 -1651.291816 -1660.181736 -1532.946129
74466    gdb_74467            CC1=NC2(CC2)C(=N)N1       2.89223    1.483580    1.069270   3.4498   81.66 -0.2135  0.0025  0.2160  1146.3069  0.148416 -398.159248 -398.150802 -398.149858 -398.192094  32.232 -1772.446861 -1783.144635 -1793.220547 -1649.820307
74467    gdb_74468            CC1=NC2(CC2)C(=O)N1       2.90824    1.488440    1.073690   2.7408   76.55 -0.2346 -0.0092  0.2254  1126.0497  0.136584 -418.064141 -418.055962 -418.055017 -418.096769  30.953 -1725.037301 -1735.014067 -1744.496355 -1609.011515
74468    gdb_74469            CC1=NC2(CC2)C(=O)O1       2.96064    1.509070    1.091620   2.3070   72.29 -0.2590 -0.0198  0.2392  1100.0666  0.124132 -437.941374 -437.933464 -437.932520 -437.973834  29.599 -1660.270842 -1669.527855 -1678.417775 -1550.877198
74469    gdb_74470            C1CC12C(=O)NC(=N2)N       2.94300    1.513230    1.086000   3.6086   73.08 -0.2200  0.0035  0.2235  1085.9970  0.126129 -434.118041 -434.110191 -434.109247 -434.150139  30.525 -1610.255865 -1619.549901 -1628.439821 -1500.274873
74470    gdb_74471             CC1=CC2(CC2)C2CC12       2.94925    1.398440    1.097310   0.2385   90.71 -0.2064  0.0284  0.2348  1190.3611  0.183283 -349.948665 -349.940468 -349.939524 -349.980970  33.157 -2086.116647 -2099.638211 -2111.493111 -1944.018489
74471    gdb_74472             CC1=CC2(CC2)C2NC12       3.01180    1.404700    1.102210   1.4368   87.27 -0.2140  0.0219  0.2358  1169.7986  0.171899 -365.986361 -365.978290 -365.977346 -366.018606  32.322 -1961.167055 -1973.878505 -1985.140409 -1825.408621
74472    gdb_74473             CC1=CC2(CC2)C2OC12       3.06983    1.406680    1.107740   1.8223   83.10 -0.2246  0.0093  0.2339  1150.4830  0.159159 -385.870456 -385.862461 -385.861517 -385.902702  31.570 -1900.706563 -1912.577151 -1923.246059 -1771.686320
74473    gdb_74474             CC1=CC2(CN2)C2CC12       2.99890    1.409500    1.103740   1.6439   87.20 -0.2085  0.0161  0.2246  1163.5647  0.172127 -365.989865 -365.981829 -365.980885 -366.022085  32.189 -1963.365847 -1976.099260 -1987.361164 -1827.591725
74474    gdb_74475             CC1=CC2(CN2)C2NC12       3.06139    1.415270    1.107730   2.2729   83.75 -0.2140  0.0105  0.2245  1143.9095  0.160675 -382.026294 -382.018384 -382.017440 -382.058433  31.379 -1837.621201 -1849.544499 -1860.213407 -1708.173624
74475    gdb_74476             CC1=CC2(CN2)C2OC12       3.11527    1.417860    1.112780   3.0941   79.62 -0.2257 -0.0024  0.2233  1125.1137  0.147898 -401.909278 -401.901441 -401.900496 -401.941423  30.643 -1776.463546 -1787.544100 -1797.619385 -1653.757299
74476    gdb_74477             CC1=CC2(CO2)C2CC12       3.06130    1.411170    1.106610   2.1592   82.88 -0.2230  0.0093  0.2323  1143.7629  0.159353 -385.873044 -385.865103 -385.864158 -385.905236  31.454 -1902.330557 -1914.235030 -1924.903310 -1773.276428
74477    gdb_74478             CC1=CC2(CO2)C2NC12       3.12222    1.416280    1.109800   3.2343   79.44 -0.2282  0.0034  0.2316  1124.9271  0.147852 -401.908167 -401.900345 -401.899401 -401.940288  30.661 -1775.766384 -1786.856350 -1796.932262 -1653.045076
74478    gdb_74479             CC1=CC2(CO2)C2OC12       3.17658    1.419180    1.114840   3.3612   75.30 -0.2412 -0.0100  0.2312  1106.2573  0.135075 -421.790372 -421.782630 -421.781686 -421.822486  29.922 -1714.119900 -1724.371514 -1733.854430 -1598.131764
74479    gdb_74480             NC1=NC2(CC2)C2OC12       3.05040    1.528470    1.171500   1.7795   75.75 -0.2197  0.0134  0.2331  1060.2954  0.137240 -417.986243 -417.978785 -417.977840 -418.017828  30.090 -1676.155605 -1686.584805 -1696.067093 -1559.475327
74480    gdb_74481              CC1=CC2(CC2)CC1=O       3.18319    1.234140    0.968010   3.3965   86.03 -0.2329 -0.0370  0.1959  1250.7043  0.158862 -385.927880 -385.919267 -385.918322 -385.961364  32.614 -1936.740640 -1948.223427 -1958.891708 -1808.497253
74481    gdb_74482              CC1=CC2(CC2)NC1=O       3.26506    1.280750    0.998740   4.0729   82.66 -0.2295 -0.0190  0.2105  1206.6980  0.147378 -401.993848 -401.985124 -401.984180 -402.027734  32.541 -1829.531982 -1840.055936 -1850.131848 -1707.918228
74482    gdb_74483              CC1=CC2(CC2)OC1=N       3.27732    1.315120    1.021000   3.1379   84.57 -0.2253 -0.0219  0.2034  1192.4992  0.147545 -401.971295 -401.963039 -401.962094 -402.004029  31.767 -1815.379772 -1826.197400 -1836.272684 -1693.043127
74483    gdb_74484              CC1=CC2(CC2)OC1=O       3.30710    1.317340    1.024970   4.5244   78.86 -0.2492 -0.0353  0.2140  1171.9632  0.135428 -421.873747 -421.865613 -421.864668 -421.906501  30.746 -1766.438463 -1776.444094 -1785.926382 -1650.851932
74484    gdb_74485              CC1=CC2(CN2)CC1=O       3.23576    1.241480    0.970750   3.6628   82.89 -0.2349 -0.0457  0.1892  1224.1422  0.147641 -401.968869 -401.960428 -401.959484 -402.002230  31.672 -1813.857435 -1824.558974 -1834.634886 -1691.914239
74485    gdb_74486              CC1=CC2(CO2)CC1=O       3.28255    1.243270    0.971000   2.6354   77.99 -0.2442 -0.0518  0.1924  1204.8446  0.134766 -421.850522 -421.842166 -421.841222 -421.883859  30.995 -1751.864566 -1761.730890 -1771.213806 -1636.643873
74486    gdb_74487            C1CC12CC(=O)C(=N2)N       3.29973    1.307120    1.018490   0.8630   78.58 -0.2247 -0.0537  0.1710  1160.8359  0.136550 -418.039656 -418.031584 -418.030639 -418.072175  31.559 -1709.672743 -1719.716652 -1729.198941 -1593.578558
74487    gdb_74488               CC1=CC2(CCC1)CC2       2.66107    1.311710    0.983810   0.2861   94.51 -0.2126  0.0338  0.2464  1307.3973  0.207261 -351.175529 -351.166802 -351.165858 -351.208476  35.029 -2228.133229 -2243.099319 -2256.140211 -2073.066970
74488    gdb_74489               CC1=CC2(CC2)COC1       2.79730    1.333510    1.007840   1.2169   87.63 -0.2217  0.0257  0.2474  1251.8012  0.183138 -387.090284 -387.081727 -387.080783 -387.123166  33.531 -2038.307992 -2051.603025 -2063.457925 -1896.315883
74489    gdb_74490               CC1=CC2(CC2)OCC1       2.88196    1.331180    1.015970   1.1891   88.02 -0.2146  0.0267  0.2413  1246.5077  0.182808 -387.094015 -387.085487 -387.084543 -387.126841  33.739 -2040.649228 -2053.962459 -2065.817359 -1898.621978
74490    gdb_74491               CC1=CC2(CN2)CCC1       2.68319    1.319230    0.982860   1.6384   91.19 -0.2138  0.0224  0.2362  1284.0904  0.196045 -367.218087 -367.209510 -367.208565 -367.250971  34.102 -2106.234586 -2120.405622 -2132.852890 -1957.506168
74491    gdb_74492               CC1=CC2(CN2)COC1       2.81975    1.341000    1.006070   2.1745   84.28 -0.2221  0.0144  0.2366  1229.1866  0.171972 -403.131995 -403.123605 -403.122661 -403.164775  32.592 -1915.877848 -1928.388495 -1939.650399 -1780.199107
74492    gdb_74493               CC1=CC2(CO2)CCC1       2.74111    1.326070    0.990430   2.0693   86.98 -0.2317  0.0147  0.2464  1260.8589  0.183199 -387.101399 -387.092893 -387.091949 -387.134292  33.426 -2045.282754 -2058.609790 -2070.464690 -1903.297548
74493    gdb_74494               CC1=CC2(CO2)COC1       2.85924    1.339910    1.004760   1.6408   79.87 -0.2380  0.0083  0.2463  1212.0111  0.159112 -423.013988 -423.005669 -423.004725 -423.046769  31.926 -1854.098332 -1865.764980 -1876.433888 -1725.157783
74494    gdb_74495               CC1=NC2(CC2)CCO1       2.88215    1.401070    1.059570   1.6052   82.59 -0.2256  0.0318  0.2575  1190.9661  0.171810 -403.166347 -403.157956 -403.157011 -403.199191  32.608 -1937.434037 -1949.944057 -1961.205333 -1801.795457
74495    gdb_74496              CC1=CC2(CC2C1)C#C       3.39597    1.175760    0.997740   1.2320   89.65 -0.2186  0.0178  0.2364  1249.4712  0.158419 -348.730407 -348.721848 -348.720904 -348.763128  33.728 -1949.500408 -1961.017708 -1971.686616 -1821.034256
74496    gdb_74497              CC1=CC2(CC2C1)C#N       3.41461    1.180020    1.001860   4.8319   83.68 -0.2419  0.0004  0.2423  1220.7204  0.148359 -364.838934 -364.830776 -364.829832 -364.871467  31.463 -1868.997906 -1879.877657 -1889.953569 -1746.791156
74497    gdb_74498              CC1=CC2(CN2C1)C#C       3.47520    1.204830    1.018260   1.9874   85.84 -0.2203  0.0083  0.2286  1214.1752  0.146576 -364.763775 -364.755369 -364.754425 -364.796411  32.768 -1821.834957 -1832.559086 -1842.634998 -1699.692840
74498    gdb_74499              CC1=CC2(CN2C1)C#N       3.49254    1.209170    1.022820   5.3598   79.94 -0.2421 -0.0101  0.2320  1186.0208  0.136381 -380.870411 -380.862378 -380.861433 -380.902868  30.615 -1740.145835 -1750.214845 -1759.697133 -1624.268768
74499    gdb_74500              CC1=CC2(NC2C1)C#C       3.57325    1.175190    0.994960   1.2616   86.42 -0.2239  0.0073  0.2312  1230.8042  0.147032 -364.769947 -364.761547 -364.760603 -364.802570  32.848 -1825.707943 -1836.435836 -1846.511748 -1703.557668
74500    gdb_74501              CC1=CC2(NC2C1)C#N       3.58946    1.179760    1.000120   3.9724   80.55 -0.2486 -0.0118  0.2368  1201.7758  0.136803 -380.876310 -380.868286 -380.867342 -380.908760  30.679 -1743.847511 -1753.922168 -1763.405084 -1627.966051
74501    gdb_74502              CC1=CC2(OC2C1)C#C       3.65469    1.179230    0.994640   2.2141   82.24 -0.2392 -0.0073  0.2318  1214.4444  0.134095 -384.651813 -384.643499 -384.642554 -384.684409  32.155 -1763.848733 -1773.742040 -1783.224328 -1648.419080
74502    gdb_74503              CC1=CC2(OC2C1)C#N       3.67766    1.182640    0.999020   5.0885   76.39 -0.2603 -0.0274  0.2329  1186.1920  0.123818 -400.756690 -400.748741 -400.747797 -400.789113  30.043 -1681.055823 -1690.288990 -1699.178910 -1571.894985
74503    gdb_74504              CC1=NC2(CC2N1)C#N       3.55396    1.260090    1.055210   6.2337   75.60 -0.2449  0.0026  0.2475  1138.5690  0.124925 -396.948103 -396.940044 -396.939099 -396.980587  30.493 -1640.294093 -1649.457607 -1658.346900 -1530.811343
74504    gdb_74505              CC1=NC2(CC2O1)C#C       3.71283    1.251160    1.061790   1.5567   76.87 -0.2396  0.0128  0.2524  1143.4275  0.122943 -400.719948 -400.711840 -400.710896 -400.752421  31.072 -1657.999887 -1667.133281 -1676.023201 -1548.870425
74505    gdb_74506              CC1=NC2(CC2O1)C#N       3.72854    1.257200    1.066440   4.8254   71.30 -0.2683 -0.0064  0.2619  1115.4316  0.112721 -416.825931 -416.818203 -416.817259 -416.858223  28.894 -1575.901002 -1584.383669 -1592.680593 -1473.035334
74506    gdb_74507              NC1=NC2(CC2N1)C#N       3.59361    1.277470    1.070380   6.5328   72.14 -0.2372  0.0195  0.2567  1097.7823  0.114900 -413.003484 -412.995930 -412.994986 -413.035273  29.623 -1526.441998 -1535.033224 -1543.330148 -1422.900503
74507    gdb_74508              NC1=NC2(CC2O1)C#C       3.79760    1.266070    1.076020   1.9686   73.32 -0.2225  0.0365  0.2591  1102.6938  0.112541 -416.775460 -416.767709 -416.766765 -416.807352  30.638 -1544.229996 -1552.698229 -1560.995153 -1441.113324
74508    gdb_74509              NC1=NC2(CC2O1)C#N       3.80991    1.273600    1.081890   5.2452   67.84 -0.2443  0.0178  0.2621  1074.0215  0.102307 -432.882299 -432.874923 -432.873979 -432.914007  28.495 -1462.668258 -1470.482628 -1478.186556 -1365.813499
74509    gdb_74510              CC1=CC2(CC2C1)C=O       2.88279    1.274230    1.002810   3.4139   83.67 -0.2295 -0.0132  0.2163  1229.2179  0.158790 -385.912946 -385.904514 -385.903570 -385.945882  32.268 -1927.369421 -1938.965787 -1949.634695 -1798.782159
74510    gdb_74511              CC1=CC2(CN2C1)C=O       2.99258    1.291450    1.016290   3.3149   79.56 -0.2268 -0.0246  0.2022  1198.7640  0.146873 -401.946082 -401.937755 -401.936811 -401.978983  31.462 -1799.558388 -1810.331462 -1820.407374 -1677.326537
74511    gdb_74512              CC1=CC2(NC2C1)C=O       2.99693    1.270500    1.002090   2.9332   80.69 -0.2382 -0.0279  0.2103  1210.8512  0.147266 -401.951436 -401.943182 -401.942238 -401.984225  31.410 -1802.918071 -1813.736953 -1823.812865 -1680.615939
74512    gdb_74513              CC1=CC2(OC2C1)C=O       3.07490    1.266810    1.001560   3.2365   75.92 -0.2486 -0.0374  0.2112  1195.6984  0.134355 -421.833394 -421.825159 -421.824215 -421.866250  30.859 -1741.116592 -1751.058844 -1760.541760 -1625.594067
74513    gdb_74514              CC1=NC2(CC2O1)C=O       4.20360    1.184320    1.041470   2.8965   70.93 -0.2471 -0.0294  0.2177  1146.0402  0.123149 -437.904554 -437.896498 -437.895554 -437.937255  29.797 -1637.165961 -1646.331357 -1655.221277 -1527.923547
74514    gdb_74515              NC1=NC2(CC2O1)C=O       4.28240    1.201200    1.055490   3.7528   67.49 -0.2312 -0.0245  0.2067  1103.2642  0.112782 -453.960496 -453.952812 -453.951868 -453.992580  29.360 -1523.665898 -1532.175548 -1540.472472 -1420.413685
74515    gdb_74516               CC1=CC2(CCC2)CC1       3.38125    1.101390    0.978360   0.3219   93.35 -0.2211  0.0335  0.2546  1345.9747  0.206737 -351.170366 -351.161477 -351.160532 -351.203902  34.733 -2224.893400 -2239.757834 -2252.798098 -2070.196744
74516    gdb_74517               CC1=CC2(CCC2)OC1       3.67627    1.118080    1.004270   1.5836   86.84 -0.2204  0.0236  0.2440  1291.0637  0.182408 -387.096617 -387.087924 -387.086980 -387.130014  33.362 -2042.282006 -2055.491698 -2067.346598 -1900.613064
74517    gdb_74518               CC1=CC2(CCO2)CC1       3.74499    1.086950    0.984070   1.8206   86.33 -0.2300  0.0197  0.2498  1305.8335  0.182863 -387.098304 -387.089560 -387.088616 -387.132187  33.092 -2043.340614 -2056.518303 -2068.373203 -1901.976641
74518    gdb_74519               CC1=CC2(CC1)COC2       3.73208    1.053600    0.954710   2.3752   85.56 -0.2326  0.0217  0.2543  1321.8721  0.182940 -387.089868 -387.081096 -387.080151 -387.124070  32.870 -2038.046948 -2051.207067 -2063.061339 -1896.883151
74519    gdb_74520               CC1=CC2(COC2)OC1       3.96859    1.086600    0.986170   3.1025   79.01 -0.2330  0.0123  0.2453  1261.2219  0.158622 -423.013729 -423.005205 -423.004261 -423.047302  31.551 -1853.935807 -1865.473815 -1876.142723 -1725.492245
74520    gdb_74521               CC1=NC2(CCC2)CO1       4.06902    1.108960    1.023420   0.9567   81.17 -0.2355  0.0287  0.2642  1253.9897  0.171620 -403.169624 -403.161063 -403.160119 -403.203596  32.030 -1939.490384 -1951.893727 -1963.155631 -1804.559634
74521    gdb_74522               CC1=NC2(COC2)CO1       4.09861    1.111420    1.014610   2.3795   73.56 -0.2478  0.0184  0.2662  1213.1564  0.147877 -439.087360 -439.079024 -439.078080 -439.121133  30.204 -1751.535751 -1762.302551 -1772.378463 -1629.595065
74522    gdb_74523             C1CC2(C1)COC(=N2)N       4.15360    1.123420    1.035880   1.4929   77.56 -0.2171  0.0577  0.2748  1210.3231  0.161276 -419.225725 -419.217537 -419.216593 -419.259119  31.588 -1826.090096 -1837.838319 -1848.507227 -1697.174019
74523    gdb_74524             C1C2(CO1)COC(=N2)N       4.22553    1.120040    1.023730   3.2715   69.96 -0.2281  0.0490  0.2771  1172.3201  0.137421 -455.144056 -455.136025 -455.135081 -455.177504  29.842 -1638.508830 -1648.577840 -1658.060756 -1522.741577
74524    gdb_74525             CC1=CC23CC(C2)C3C1       4.09269    1.271220    1.169500   0.5462   89.89 -0.2241  0.0200  0.2441  1149.2357  0.184564 -349.896584 -349.889184 -349.888240 -349.927948  31.095 -2053.435351 -2067.457040 -2079.311940 -1910.746707
74525    gdb_74526             CC1=CC23CC(O2)C3C1       4.22266    1.312190    1.201100   1.8929   82.38 -0.2255  0.0031  0.2286  1096.2707  0.159695 -385.817195 -385.809834 -385.808889 -385.848587  30.251 -1867.284806 -1879.553235 -1890.221515 -1737.728671
74526    gdb_74527             CC1=NC23CC(C2)C3O1       4.38000    1.389590    1.289210   1.0834   77.07 -0.2473  0.0120  0.2593  1031.2387  0.149138 -401.886551 -401.879542 -401.878598 -401.917722  28.521 -1762.202149 -1773.802281 -1783.878193 -1638.884708
74527    gdb_74528             NC1=NC23CC(C2)C3O1       4.41580    1.421370    1.311570   1.5196   73.66 -0.2234  0.0429  0.2663   988.6788  0.138811 -417.944266 -417.937628 -417.936684 -417.974840  28.074 -1649.814660 -1660.758417 -1670.241333 -1532.499970
74528    gdb_74529             CC1=CC23CC2(C1)OC3       3.64031    1.345370    1.280320   1.8372   80.53 -0.2198  0.0147  0.2345  1076.3464  0.159898 -385.846368 -385.838768 -385.837824 -385.878015  30.664 -1885.591126 -1897.709580 -1908.378488 -1756.195006
74529    gdb_74530             CC1=CC23CC2(CC3)C1       3.54365    1.320890    1.245300   0.5648   88.32 -0.2082  0.0248  0.2330  1130.3013  0.183932 -349.934291 -349.926428 -349.925484 -349.966111  32.210 -2077.096833 -2090.827985 -2102.682885 -1934.694333
74530    gdb_74531             CC1=CC23CC2(CO3)C1       3.62642    1.346930    1.280100   2.2827   80.40 -0.2173  0.0119  0.2293  1076.5958  0.159812 -385.846077 -385.838472 -385.837528 -385.877751  30.657 -1885.408521 -1897.523838 -1908.192746 -1756.029343
74531    gdb_74532             CC1=CC23CCC2(C1)N3       3.71649    1.317690    1.226990   2.1444   84.74 -0.2016  0.0117  0.2132  1116.3641  0.172368 -365.973260 -365.965485 -365.964541 -366.005033  31.583 -1952.946060 -1965.843252 -1977.105156 -1816.891441
74532    gdb_74533             CC1=CC23CCC2(C1)O3       3.85762    1.321280    1.216300   2.2155   80.94 -0.2211  0.0077  0.2288  1104.5834  0.159396 -385.856200 -385.848488 -385.847543 -385.887957  30.981 -1891.760795 -1903.808968 -1914.477248 -1762.433700
74533    gdb_74534             CC1=NC23CC2(CC3)O1       3.67214    1.447260    1.388730   0.9415   75.62 -0.2181  0.0163  0.2344  1014.2092  0.148278 -401.918644 -401.911162 -401.910218 -401.950252  29.841 -1782.340796 -1793.644115 -1803.720027 -1659.297576
74534    gdb_74535             NC1=NC23CC2(CC3)O1       3.70732    1.479110    1.411080   1.6987   72.13 -0.2065  0.0482  0.2547   973.5787  0.137905 -417.975182 -417.968062 -417.967118 -418.006201  29.403 -1669.214728 -1679.856026 -1689.338942 -1552.179280
74535    gdb_74536             CC1=CC23CC4C2C1C34       4.62095    1.440760    1.281700   0.2525   85.44 -0.2068  0.0128  0.2196  1033.5213  0.160282 -348.653566 -348.646678 -348.645734 -348.684390  28.952 -1901.281989 -1913.847857 -1924.516765 -1771.625452
74536    gdb_74537             CC1=CC23CC4C2C1N34       4.71439    1.472340    1.311050   1.6229   81.52 -0.2136  0.0007  0.2143  1004.1078  0.148494 -364.692784 -364.685978 -364.685034 -364.723569  28.273 -1777.287466 -1789.015609 -1799.091521 -1653.983830
74537    gdb_74538             CC1=CC23CN4C2C1C34       4.77006    1.447350    1.288890   1.9674   81.28 -0.2205  0.0040  0.2245  1010.7971  0.148371 -364.680346 -364.673531 -364.672587 -364.711137  28.308 -1769.482509 -1781.205004 -1791.280916 -1646.182638
74538    gdb_74539             CC1=CC23OC4C2C1C34       4.71014    1.464380    1.302910   2.3323   76.98 -0.2169 -0.0003  0.2166   985.3635  0.135620 -384.556483 -384.549733 -384.548789 -384.587243  27.988 -1704.028300 -1714.903031 -1724.385947 -1587.446540
74539    gdb_74540               CC1=CC23CC1C2CO3       3.31338    1.477410    1.341810   2.1541   81.33 -0.2193  0.0114  0.2307  1036.3974  0.159426 -385.764564 -385.757208 -385.756263 -385.795901  30.413 -1834.258380 -1846.529946 -1857.198227 -1704.667732
74540    gdb_74541               CC1=CC23CCC2C1C3       3.17861    1.473690    1.337220   0.2411   89.57 -0.2070  0.0203  0.2273  1077.8855  0.183649 -349.858317 -349.850795 -349.849851 -349.889712  31.697 -2029.422464 -2043.367597 -2055.222497 -1886.753273
74541    gdb_74542               CC1=CC23CCC2C1O3       3.34714    1.471930    1.341820   2.0758   81.71 -0.2215  0.0008  0.2223  1043.6436  0.158907 -385.763902 -385.756418 -385.755474 -385.795358  30.826 -1833.842969 -1846.034214 -1856.703122 -1704.326994
74542    gdb_74543               CC1=CC23CNC2C1O3       3.37127    1.486050    1.344030   2.0620   78.11 -0.2198 -0.0091  0.2107  1020.7310  0.147324 -401.791531 -401.784082 -401.783138 -401.823001  30.300 -1702.576244 -1713.900271 -1723.976183 -1579.446428
74543    gdb_74544               CC1=CC23COC2C1C3       3.22987    1.506040    1.358900   1.7979   81.75 -0.2154  0.0132  0.2286  1032.1884  0.159384 -385.765426 -385.758050 -385.757106 -385.796803  30.316 -1834.799293 -1847.058309 -1857.727217 -1705.233745
74544    gdb_74545               CC1=CC23COC2C1N3       3.33402    1.492430    1.347110   0.7149   78.67 -0.2226  0.0018  0.2244  1019.8327  0.147431 -401.791481 -401.784094 -401.783150 -401.822922  29.949 -1702.544869 -1713.907802 -1723.983714 -1579.396855
74545    gdb_74546               CC1=CC23COC2C1O3       3.41212    1.492960    1.351750   0.9505   74.52 -0.2349 -0.0120  0.2228  1003.1737  0.134445 -421.666873 -421.659503 -421.658559 -421.698337  29.553 -1636.623166 -1647.108214 -1656.591130 -1520.227149
74546    gdb_74547              CC1=CC2=CCC3C1C23       3.37019    1.543700    1.338630   0.8820   87.82 -0.1848 -0.0102  0.1747  1029.2620  0.160502 -348.698455 -348.691159 -348.690215 -348.729743  29.900 -1929.450240 -1941.760085 -1952.428993 -1800.084868
74547    gdb_74548              CC1=CC2=CCN3C1C23       3.38541    1.591930    1.374750   1.5833   83.66 -0.1952 -0.0233  0.1719   994.6168  0.148308 -364.726641 -364.719367 -364.718423 -364.757947  29.345 -1798.533038 -1809.967507 -1820.043419 -1675.556334
74548    gdb_74549              NC1=CC2=NCC3C1N23       3.65629    1.624860    1.382810   4.1482   76.23 -0.1936 -0.0070  0.1866   939.8984  0.126938 -396.860369 -396.853631 -396.852687 -396.891075  27.669 -1585.240219 -1595.232672 -1604.122592 -1474.641757
74549    gdb_74550                CC1=CC2=CCCC2C1       4.20700    1.157390    0.950980   0.8740   96.13 -0.1978 -0.0051  0.1927  1289.1344  0.184746 -349.993638 -349.985672 -349.984728 -350.025845  31.882 -2114.337610 -2128.004128 -2139.859028 -1972.177956
74550    gdb_74551                CC1=CC2=CCOC2C1       4.35573    1.197550    0.983960   1.6920   88.46 -0.2080 -0.0142  0.1938  1220.9873  0.160568 -385.909012 -385.901243 -385.900299 -385.941147  30.375 -1924.900800 -1936.913205 -1947.582113 -1795.810904
74551    gdb_74552             CC1(C)C2OC(N)=NC12       3.70214    1.232840    1.192330   1.4080   76.41 -0.2125  0.0535  0.2660  1131.6803  0.159614 -419.220574 -419.211884 -419.210940 -419.253302  33.695 -1822.857797 -1834.291011 -1844.959919 -1693.523799
74552    gdb_74553             CC1(O)C2OC(N)=NC12       3.76458    1.233560    1.194960   2.5982   68.93 -0.2159  0.0497  0.2656  1083.8641  0.135803 -455.143571 -455.135184 -455.134240 -455.176016  32.581 -1638.204488 -1648.050105 -1657.533021 -1521.807844
74553    gdb_74554             CC1=CC2C(C1)C2(C)C       3.47775    1.114640    1.088600   0.2818   92.57 -0.2124  0.0275  0.2399  1288.5575  0.205186 -351.172019 -351.162650 -351.161706 -351.205284  36.808 -2225.930673 -2240.493902 -2253.534794 -2071.063962
74554    gdb_74555             CC1=CC2C(C1)C2(C)O       3.53076    1.117000    1.091610   1.3133   85.13 -0.2094  0.0249  0.2342  1237.9152  0.181430 -387.097176 -387.088077 -387.087133 -387.130209  35.721 -2042.632784 -2055.587707 -2067.442607 -1900.735429
74555    gdb_74556             CC1=NC2C(O1)C2(C)C       3.67148    1.215730    1.172370   1.1835   79.90 -0.2284  0.0237  0.2521  1172.4285  0.169993 -403.165183 -403.156152 -403.155208 -403.198430  34.160 -1936.703617 -1948.812031 -1960.073935 -1801.317923
74556    gdb_74557             CC1=NC2C(O1)C2(C)O       3.73036    1.217620    1.175940   0.6806   72.52 -0.2280  0.0192  0.2472  1123.9421  0.146130 -439.088449 -439.079689 -439.078745 -439.121477  33.067 -1752.219109 -1762.719844 -1772.795756 -1629.810928
74557    gdb_74558              CC1=CC2C(C#C)N2C1       2.46840    1.583270    1.258420   1.5859   83.35 -0.2142  0.0094  0.2236  1073.6716  0.146941 -364.763299 -364.754996 -364.754051 -364.795936  32.196 -1821.536263 -1832.325025 -1842.400309 -1699.394773
74558    gdb_74559              CC1=CC2C(C#N)N2C1       2.49283    1.610270    1.282530   2.9912   78.07 -0.2362 -0.0070  0.2292  1040.9386  0.136652 -380.870479 -380.862524 -380.861580 -380.902981  30.108 -1740.188506 -1750.306461 -1759.789377 -1624.339677
74559    gdb_74560              CC1=CC2C(C1)C2C#C       2.41860    1.532740    1.229800   0.8604   86.72 -0.2179  0.0196  0.2375  1110.2102  0.158773 -348.728116 -348.719668 -348.718724 -348.760880  33.108 -1948.062785 -1959.649739 -1970.318647 -1819.623615
74560    gdb_74561              CC1=CC2C(C1)C2C#N       2.44571    1.553380    1.250060   3.9881   81.42 -0.2367  0.0047  0.2414  1078.4790  0.148600 -364.837277 -364.829201 -364.828257 -364.869898  30.934 -1867.958124 -1878.889330 -1888.965242 -1745.806594
74561    gdb_74562              CC1=NC2C(O1)C2C#C       2.55559    1.677020    1.317090   1.1937   74.57 -0.2317  0.0142  0.2459  1009.4196  0.123471 -400.718707 -400.710689 -400.709744 -400.751285  30.363 -1657.221149 -1666.411018 -1675.300310 -1548.157574
74562    gdb_74563              CC1=NC2C(O1)C2C#N       2.58942    1.695410    1.337060   3.9869   69.48 -0.2600 -0.0026  0.2574   979.9776  0.113218 -416.825833 -416.818193 -416.817249 -416.858243  28.209 -1575.839506 -1584.377394 -1592.674318 -1473.047885
74563    gdb_74564              NC1=NC2C(N1)C2C#N       2.66598    1.613440    1.314750   4.5155   70.29 -0.2281  0.0250  0.2531   982.8722  0.115173 -413.003374 -412.995797 -412.994853 -413.035371  29.197 -1526.372972 -1534.949765 -1543.246689 -1422.961999
74564    gdb_74565              NC1=NC2C(O1)C2C#C       2.61403    1.675330    1.332660   2.0140   71.49 -0.2173  0.0403  0.2576   979.0242  0.113012 -416.773787 -416.766092 -416.765147 -416.805815  30.036 -1543.180173 -1551.683547 -1559.979844 -1440.148843
74565    gdb_74566              NC1=NC2C(O1)C2C#N       2.64693    1.700920    1.357060   3.1311   66.23 -0.2392  0.0192  0.2584   946.6941  0.102765 -432.882259 -432.874937 -432.873993 -432.914122  27.875 -1462.643158 -1470.491413 -1478.195341 -1365.885663
74566    gdb_74567              CC1=CC2C(C1)C2C=O       2.83130    1.186050    1.058910   3.5899   82.83 -0.2241 -0.0166  0.2075  1224.0750  0.159156 -385.905803 -385.897422 -385.896477 -385.938885  31.881 -1922.887124 -1934.515493 -1945.183774 -1794.391478
74567    gdb_74568              CC1=CC2C(C1)N2C=O       2.65043    1.426940    1.215890   3.7748   78.28 -0.2392 -0.0036  0.2356  1101.0584  0.147623 -401.959026 -401.950838 -401.949894 -401.991934  30.743 -1807.680864 -1818.541162 -1828.617074 -1685.453406
74568    gdb_74569              CC1=CC2C(C=O)N2C1       2.58046    1.641900    1.327890   1.4298   79.53 -0.2242 -0.0301  0.1941  1030.9338  0.147220 -401.940946 -401.932807 -401.931862 -401.973498  30.882 -1796.335501 -1807.226548 -1817.301832 -1673.884650
74569    gdb_74570              CC1=NC2C(O1)C2C=O       3.05365    1.267280    1.124960   3.1887   70.71 -0.2445 -0.0249  0.2196  1120.2367  0.123617 -437.896401 -437.888365 -437.887421 -437.929485  29.250 -1632.049880 -1641.227827 -1650.117747 -1523.047802
74570    gdb_74571              NC1=NC2C(O1)C2C=O       3.09754    1.283170    1.144430   4.4234   67.35 -0.2299 -0.0183  0.2116  1081.0720  0.113214 -453.952489 -453.944796 -453.943852 -453.984991  28.875 -1518.641433 -1527.145435 -1535.442359 -1415.651519
74571    gdb_74572              CC1=CC2C(C1)NC2=O       3.38873    1.254600    1.078410   3.9330   78.82 -0.2269  0.0132  0.2401  1160.5318  0.148766 -401.993812 -401.985826 -401.984882 -402.026425  30.626 -1829.509392 -1840.496447 -1850.572359 -1707.096819
74572    gdb_74573              CC1=CC2C(C1)OC2=N       3.47701    1.263460    1.094430   3.0222   79.59 -0.2431  0.0096  0.2526  1155.1319  0.148833 -401.971464 -401.963715 -401.962771 -402.003748  30.049 -1815.485821 -1826.621596 -1836.697508 -1692.866797
74573    gdb_74574              CC1=CC2C(C1)OC2=O       3.48130    1.267860    1.100470   4.3527   74.39 -0.2441 -0.0013  0.2428  1131.2906  0.136863 -421.876551 -421.868966 -421.868022 -421.908749  29.004 -1768.197998 -1778.548131 -1788.031047 -1652.262572
74574    gdb_74575              CC1=CC2C(CC2=O)C1       3.36065    1.224420    1.046300   3.1536   82.52 -0.2226 -0.0170  0.2056  1197.6680  0.159376 -385.922822 -385.914715 -385.913771 -385.955675  31.315 -1933.566700 -1945.367006 -1956.035914 -1804.927355
74575    gdb_74576              CC1=CC2N(CC2=O)C1       3.54940    1.235430    1.055270   2.9467   79.07 -0.2265 -0.0235  0.2030  1170.4766  0.147721 -401.955268 -401.947326 -401.946381 -401.987896  30.321 -1805.322685 -1816.337351 -1826.412635 -1682.919525
74576    gdb_74577              CC1=CN2C(CC2=O)C1       3.51510    1.265100    1.036960   3.7029   79.79 -0.2110  0.0020  0.2130  1176.6762  0.148470 -401.980562 -401.972627 -401.971683 -402.013188  30.264 -1821.194898 -1832.213956 -1842.289868 -1698.790482
74577    gdb_74578              CC1=NC2C(CC2=O)O1       3.54333    1.323140    1.132960   3.2826   70.50 -0.2389 -0.0344  0.2046  1086.5087  0.123950 -437.915137 -437.907415 -437.906471 -437.947799  28.809 -1643.806889 -1653.181873 -1662.071793 -1534.540002
74578    gdb_74579              NC1=NC2C(CC2=O)O1       3.58352    1.349200    1.150190   4.1705   67.03 -0.2219 -0.0273  0.1947  1044.8067  0.113603 -453.971776 -453.964389 -453.963444 -454.003917  28.394 -1530.744200 -1539.440219 -1547.736516 -1427.527754
74579    gdb_74580               CC12OC3C1C2N=C3N       4.04773    1.415060    1.285740   1.7143   73.70 -0.2095  0.0157  0.2252  1017.3858  0.137050 -417.975376 -417.967907 -417.966963 -418.006785  30.073 -1669.336465 -1679.758762 -1689.241678 -1552.545745
74580    gdb_74581               CC1=CC2C3C1CC23C       3.89517    1.301180    1.174050   0.3603   88.39 -0.2056  0.0265  0.2321  1153.8847  0.183237 -349.942225 -349.934108 -349.933164 -349.974258  32.822 -2082.075490 -2095.647254 -2107.502154 -1939.806649
74581    gdb_74582               CC1=CC2C3C1CC23O       3.96700    1.313000    1.180510   1.1271   80.48 -0.2038  0.0228  0.2266  1098.4744  0.159576 -385.864899 -385.857066 -385.856122 -385.896659  31.724 -1897.219496 -1909.191740 -1919.860648 -1767.894283
74582    gdb_74583               CC1=CC2C3C1OC23C       3.91385    1.360160    1.231200   1.2261   81.48 -0.2131  0.0111  0.2242  1093.3578  0.158800 -385.861125 -385.853165 -385.852221 -385.893119  31.611 -1894.851277 -1906.743827 -1917.412735 -1765.672902
74583    gdb_74584               CC1=CC2N3C1CC23C       4.07171    1.325770    1.182350   1.7908   84.19 -0.2027  0.0123  0.2150  1126.6299  0.171637 -365.989038 -365.980985 -365.980041 -366.021101  31.990 -1962.846897 -1975.569642 -1986.831546 -1826.974256
74584    gdb_74585               CC1=NC2C3N1CC23O       4.12430    1.403400    1.259960   1.2086   71.89 -0.2180  0.0002  0.2183  1017.7699  0.136319 -417.956803 -417.949277 -417.948333 -417.988348  29.824 -1657.681740 -1668.068269 -1677.551185 -1540.976361
74585    gdb_74586            CC1=CC2C3C1C(=O)N23       2.67192    1.897530    1.373610   4.1436   73.16 -0.2344 -0.0245  0.2098   950.3453  0.124730 -400.733199 -400.726049 -400.725105 -400.764679  28.089 -1666.315009 -1676.049556 -1684.939476 -1556.562430
74586    gdb_74587            CC1=CC2C3C2C(=O)C13       2.58209    1.872140    1.323500   3.1142   77.09 -0.2137 -0.0091  0.2046   986.1889  0.136524 -384.689231 -384.681991 -384.681046 -384.720765  28.869 -1787.328865 -1797.896116 -1807.378405 -1671.232797
74587    gdb_74588            CC1=CC2C3C2C(=O)N13       2.58628    2.086110    1.421380   3.5136   73.11 -0.2173 -0.0182  0.1991   923.5857  0.124711 -400.731582 -400.724501 -400.723557 -400.762931  28.009 -1665.300327 -1675.078172 -1683.968092 -1555.465544
74588    gdb_74589              CC1=CC2C3N2C1C3=O       2.63446    1.887480    1.329090   2.7620   73.51 -0.2200 -0.0298  0.1903   966.3430  0.124875 -400.729850 -400.722712 -400.721768 -400.761341  27.953 -1664.213481 -1673.955559 -1682.845479 -1554.467805
74589    gdb_74590            CC1=NC2C3C2C(=N)N13       2.60914    2.119980    1.433850   1.8601   73.86 -0.2416 -0.0239  0.2176   916.2721  0.125508 -396.893266 -396.886241 -396.885297 -396.924548  27.786 -1605.883382 -1615.695740 -1624.585660 -1495.646366
74590    gdb_74591            CC1=NC2C3C2C(=O)N13       2.62269    2.140800    1.447330   2.5810   68.95 -0.2462 -0.0360  0.2103   894.9411  0.113251 -416.794293 -416.787375 -416.786430 -416.825562  26.916 -1556.047872 -1565.038821 -1573.335118 -1452.540263
74591    gdb_74592            NC1=NC2C3C2C(=O)N13       2.66678    2.173080    1.467010   2.4987   66.04 -0.2243 -0.0181  0.2062   862.2300  0.102628 -432.854102 -432.847328 -432.846383 -432.885056  26.878 -1444.974387 -1453.166517 -1460.869817 -1347.646486
74592    gdb_74593             CC1=CC2C3C2C2C3C12       3.42354    1.703210    1.366590   0.4979   83.59 -0.2099  0.0330  0.2429   988.3768  0.161325 -348.714204 -348.707356 -348.706412 -348.745001  29.147 -1939.332880 -1951.923848 -1962.592756 -1809.659400
74593    gdb_74594             CC1=CC2C3C2N2C3C12       3.51014    1.731050    1.385690   1.4416   80.25 -0.2199  0.0191  0.2390   962.3338  0.149499 -364.756114 -364.749351 -364.748407 -364.786890  28.310 -1817.027611 -1828.782737 -1838.858649 -1693.718327
74594    gdb_74595           CC1=CC2C3C4C(C14)N23       3.53552    1.715990    1.379910   1.7392   80.27 -0.2177  0.0185  0.2362   964.1171  0.149526 -364.756633 -364.749871 -364.748927 -364.787412  28.300 -1817.353288 -1829.109041 -1839.184953 -1694.045887
74595    gdb_74596           CC1=CC2C3C4C(C13)N24       3.88107    1.640610    1.463820   1.8946   79.21 -0.2260  0.0085  0.2344   943.0293  0.149809 -364.754907 -364.748326 -364.747381 -364.785557  27.500 -1816.270207 -1828.139540 -1838.214824 -1692.881858
74596    gdb_74597             CC1=CC2C3C4C1C2N34       3.87270    1.629720    1.433690   2.0552   78.27 -0.2314  0.0114  0.2428   950.9149  0.150152 -364.759948 -364.753411 -364.752467 -364.790580  27.271 -1819.433480 -1831.330423 -1841.406335 -1696.033835
74597    gdb_74598             CC1=CC2C3C4C2C1N34       3.80539    1.665220    1.472590   1.4721   79.19 -0.2274  0.0090  0.2365   939.9899  0.149836 -364.754611 -364.748029 -364.747085 -364.785260  27.491 -1816.084465 -1827.953170 -1838.029082 -1692.695487
74598    gdb_74599             CC1=CC2C3C4C3C1C24       3.77390    1.624980    1.438400   0.3065   82.73 -0.2211  0.0232  0.2443   969.0140  0.161576 -348.713021 -348.706358 -348.705414 -348.743695  28.298 -1938.590537 -1951.297594 -1961.966502 -1808.839873
74599    gdb_74600             CC1=CC2C3C4C3N2C14       3.88147    1.657250    1.462940   1.8395   78.98 -0.2117  0.0130  0.2247   942.3076  0.149847 -364.747588 -364.741013 -364.740068 -364.778235  27.476 -1811.677469 -1823.550567 -1833.625851 -1688.287237
74600    gdb_74601             CC1=CC2C3C4CC13C24       3.27170    1.787990    1.361200   0.3987   84.99 -0.2074  0.0131  0.2204   984.2183  0.160377 -348.653623 -348.646745 -348.645801 -348.684469  28.889 -1901.317757 -1913.889900 -1924.558808 -1771.675025
74601    gdb_74602             CC1=CC2C3C4CC13N24       3.35062    1.821520    1.390620   1.7269   81.12 -0.2128  0.0010  0.2138   956.6439  0.148592 -364.692861 -364.686067 -364.685123 -364.723663  28.207 -1777.335784 -1789.071457 -1799.147369 -1654.042815
74602    gdb_74603             CC1=CC2C3C4OC13C24       3.28127    1.852380    1.394900   1.6983   76.87 -0.2185  0.0005  0.2190   936.0279  0.135723 -384.557046 -384.550301 -384.549356 -384.587839  27.924 -1704.381587 -1715.259456 -1724.741744 -1587.820536
74603    gdb_74604             CC1=CC2C3N4CC13C24       3.41974    1.756250    1.356740   2.1051   80.89 -0.2207  0.0041  0.2248   969.0422  0.148485 -364.680263 -364.673456 -364.672512 -364.711089  28.242 -1769.430425 -1781.157941 -1791.233853 -1646.152517
74604    gdb_74605              CC1=CC2C3C1N=CN23       3.22187    1.875840    1.504950   2.0036   76.76 -0.2318 -0.0088  0.2230   906.6044  0.138183 -380.857579 -380.850726 -380.849782 -380.888469  27.652 -1732.093640 -1742.903110 -1752.386026 -1615.233266
74605    gdb_74606              CC1=CC2C3C=CC1C23       3.07935    1.801830    1.444670   0.1941   84.73 -0.2112  0.0187  0.2300   965.2869  0.161576 -348.758438 -348.751430 -348.750486 -348.789398  29.333 -1967.090113 -1979.580679 -1990.249588 -1837.518917
74606    gdb_74607              CC1=CC2C3C=CC1N23       3.16953    1.829660    1.456860   1.8451   80.91 -0.2028  0.0074  0.2102   941.8542  0.149916 -364.800952 -364.794064 -364.793120 -364.831883  28.327 -1845.163859 -1856.840547 -1866.916459 -1721.951839
74607    gdb_74608              CC1=NC2C3N=CN1C23       3.34780    1.956990    1.573710   1.5188   71.38 -0.2263 -0.0217  0.2045   864.8472  0.126595 -396.908334 -396.901744 -396.900800 -396.939098  26.453 -1615.338688 -1625.424013 -1634.313933 -1504.776622
74608    gdb_74609              CC1=CC2C3C=CC2C13       4.26101    1.364240    1.298200   0.3527   84.65 -0.2090 -0.0151  0.1940  1049.4396  0.160951 -348.715343 -348.708341 -348.707397 -348.746288  29.404 -1940.047612 -1952.541944 -1963.210852 -1810.467004
74609    gdb_74610             CC1=CC2C3CC(C1)C23       3.26630    1.487800    1.264530   0.3529   87.89 -0.2140  0.0287  0.2428  1086.8614  0.185172 -349.950693 -349.943243 -349.942299 -349.982126  31.051 -2087.389236 -2101.379549 -2113.234449 -1944.743890
74610    gdb_74611             CC1=CC2C3OC(C1)C23       3.39304    1.530940    1.287490   1.5066   80.83 -0.2119  0.0244  0.2363  1038.7779  0.160879 -385.868885 -385.861678 -385.860734 -385.900185  29.581 -1899.720747 -1912.085811 -1922.754719 -1770.106880
74611    gdb_74612             CC1=NC2C3CC(O1)C23       3.52581    1.611890    1.371050   1.6793   75.54 -0.2316  0.0246  0.2562   982.8952  0.149827 -401.942783 -401.935721 -401.934777 -401.974045  28.525 -1797.488235 -1809.055109 -1819.131021 -1674.227897
74612    gdb_74613             CC12OC3C(N=C1N)C23       2.58423    2.103900    1.464480   2.2038   72.25 -0.2112  0.0173  0.2286   918.9697  0.136824 -417.974593 -417.967176 -417.966232 -418.005826  30.224 -1668.845125 -1679.300053 -1688.782969 -1551.943964
74613    gdb_74614             CC1=CC2C3CC1(C)C23       2.50861    1.880890    1.378820   0.3598   86.98 -0.2084  0.0274  0.2357  1032.0127  0.183130 -349.940376 -349.932365 -349.931420 -349.972147  32.916 -2080.915225 -2094.553506 -2106.407778 -1938.481978
74614    gdb_74615             CC1=CC2C3CC1(C)N23       2.55403    1.913330    1.410840   1.7411   83.00 -0.2055  0.0133  0.2188  1003.4524  0.171553 -365.987744 -365.979822 -365.978878 -366.019498  32.044 -1962.034900 -1974.839849 -1986.101753 -1825.968359
74615    gdb_74616             CC1=CC2C3CC1(O)C23       2.58167    1.900030    1.401120   1.1981   79.69 -0.2153  0.0227  0.2380   984.7412  0.159204 -385.865803 -385.857884 -385.856940 -385.897638  31.936 -1897.786764 -1909.705042 -1920.373950 -1768.508615
74616    gdb_74617               CC1=CC2C3N2CC13C       2.56127    1.895190    1.380280   1.9884   83.28 -0.2164  0.0117  0.2281  1010.6523  0.171390 -365.977943 -365.970003 -365.969059 -366.009725  32.120 -1955.884685 -1968.678338 -1979.940242 -1819.835713
74617    gdb_74618               CC1=CC2C3N2CC13O       2.64246    1.917090    1.400470   2.5186   76.20 -0.2204  0.0044  0.2248   962.9281  0.147782 -401.903811 -401.896142 -401.895198 -401.935408  30.911 -1773.032955 -1784.218930 -1794.294842 -1649.982832
74618    gdb_74619             CC1=CC2C3OC1(C)C23       2.56749    1.972720    1.411510   1.3210   79.95 -0.2161  0.0124  0.2285   983.1786  0.158583 -385.860015 -385.852157 -385.851213 -385.891728  31.767 -1894.154742 -1906.111298 -1916.780206 -1764.800037
74619    gdb_74620             CC12C3OC1C(N)=NC23       3.06728    1.509750    1.454410   1.9245   73.07 -0.2114  0.0136  0.2251   987.3048  0.137198 -417.971224 -417.963714 -417.962770 -418.002753  29.983 -1666.731047 -1677.127617 -1686.610533 -1550.015628
74620    gdb_74621               CC1=CC2C3CC1C23C       2.89235    1.420430    1.381120   0.4404   88.02 -0.2072  0.0276  0.2348  1099.1200  0.183267 -349.943069 -349.934903 -349.933959 -349.975202  32.841 -2082.605107 -2096.146124 -2108.001024 -1940.399018
74621    gdb_74622               CC1=CC2C3CC1C23O       2.97454    1.425580    1.386070   1.0507   80.64 -0.2109  0.0248  0.2357  1050.6679  0.159795 -385.865412 -385.857636 -385.856692 -385.897118  31.610 -1897.541408 -1909.549420 -1920.218328 -1768.182310
74622    gdb_74623               CC1=CC2C3NC1C23O       3.00228    1.446540    1.393520   1.2914   77.09 -0.2117  0.0170  0.2287  1028.8909  0.148229 -401.894019 -401.886320 -401.885376 -401.925704  31.041 -1766.888386 -1778.055537 -1788.131449 -1643.893485
74623    gdb_74624               CC1=CC2C3OC1C23C       2.98362    1.446360    1.401550   1.5635   80.76 -0.2157  0.0101  0.2258  1057.6119  0.158936 -385.857680 -385.849692 -385.848748 -385.889749  31.559 -1892.689508 -1904.564489 -1915.233397 -1763.558196
74624    gdb_74625               CC1=CC2C3OC1C23O       3.04803    1.460680    1.407210   0.8240   73.59 -0.2214  0.0061  0.2275  1008.7128  0.135451 -421.778621 -421.771048 -421.770103 -421.810235  30.301 -1706.746041 -1717.103705 -1726.585993 -1590.444151
74625    gdb_74626               NC1=NC2C3OC1C23N       3.10070    1.527090    1.460310   1.5247   69.57 -0.2084  0.0142  0.2226   958.4540  0.126106 -434.014494 -434.007057 -434.006113 -434.045911  29.921 -1545.279191 -1554.832388 -1563.722308 -1434.870865
74626    gdb_74627               NC1=NC2C3OC1C23O       3.14635    1.519890    1.459730   1.6972   65.88 -0.2156  0.0077  0.2233   938.7739  0.113710 -453.891823 -453.884742 -453.883798 -453.922873  28.700 -1480.572973 -1489.461010 -1497.757934 -1376.671915
74627    gdb_74628               CC1=CC2C3CC1CC23       3.01137    1.638090    1.473880   0.3522   86.67 -0.2107  0.0333  0.2440  1012.0187  0.186306 -349.984876 -349.977761 -349.976817 -350.015883  30.276 -2108.839376 -2123.039905 -2134.894805 -1965.926711
74628    gdb_74629               CC1=CC2C3CC1OC23       3.12510    1.682710    1.508480   1.2182   79.40 -0.2177  0.0221  0.2399   965.9515  0.162025 -385.901544 -385.894631 -385.893687 -385.932466  28.921 -1920.214563 -1932.764116 -1943.433024 -1790.363498
74629    gdb_74630               CC1=CC2C3OC1OC23       3.24480    1.736840    1.546900   1.2623   72.07 -0.2303  0.0129  0.2432   918.7662  0.137765 -421.821268 -421.814589 -421.813645 -421.852074  27.458 -1733.507418 -1744.426074 -1753.908990 -1616.698500
74630    gdb_74631               NC1=NC2C3OC1OC23       3.29667    1.842350    1.630990   1.1907   65.03 -0.2150  0.0173  0.2323   846.8522  0.115810 -453.932157 -453.925939 -453.924994 -453.962405  26.004 -1505.882921 -1515.312498 -1523.608795 -1401.478601
74631    gdb_74632             CC1=CC2C3CC2(C)C13       2.88248    1.484560    1.333430   0.3516   88.51 -0.2076  0.0170  0.2246  1096.0169  0.182860 -349.917998 -349.909935 -349.908991 -349.949997  32.714 -2066.872829 -2080.478479 -2092.333379 -1924.582653
74632    gdb_74633             CC1=CC2C3CC2(O)C13       2.98754    1.486800    1.347340   1.0435   81.21 -0.2070  0.0179  0.2250  1051.2740  0.159365 -385.845271 -385.837471 -385.836526 -385.877066  31.512 -1884.902749 -1896.895701 -1907.563982 -1755.599500
74633    gdb_74634             CC1=CC2C3OC2(C)C13       3.05826    1.441090    1.322450   1.9548   80.62 -0.2194  0.0046  0.2241  1068.8646  0.158183 -385.831638 -385.823669 -385.822725 -385.863647  31.765 -1876.347919 -1888.234822 -1898.903730 -1747.178956
74634    gdb_74635             CC1=CC2N3CC2(C)C13       2.90615    1.502730    1.341840   1.9394   84.50 -0.2073  0.0040  0.2113  1076.3241  0.171165 -365.946938 -365.938929 -365.937985 -365.978977  32.014 -1936.428768 -1949.179123 -1960.441027 -1800.541067
74635    gdb_74636             CC1=CC2N3CC2(O)C13       3.01230    1.505430    1.356560   1.4181   77.62 -0.2162  0.0037  0.2199  1030.5848  0.147740 -401.876853 -401.869130 -401.868186 -401.908656  30.730 -1756.116567 -1767.268657 -1777.344569 -1633.195711
74636    gdb_74637             CC1=CC2C3CC2(C1)O3       4.14627    1.303700    1.204280   2.3552   81.87 -0.2281  0.0103  0.2384  1091.3249  0.159557 -385.804538 -385.797194 -385.796250 -385.835892  30.225 -1859.342425 -1871.621521 -1882.290429 -1729.762444
74637    gdb_74638             CC1=CC2C3CC2(C3)C1       4.05357    1.291990    1.192080   0.6274   89.71 -0.2290  0.0231  0.2521  1135.4557  0.184483 -349.899850 -349.892462 -349.891518 -349.931190  31.000 -2055.484796 -2069.514014 -2081.368914 -1912.781091
74638    gdb_74639             CC1=CC2N3CC2(C3)C1       4.19828    1.295190    1.191650   2.5129   86.02 -0.2136  0.0095  0.2231  1114.1423  0.172724 -365.920776 -365.913457 -365.912513 -365.952093  30.355 -1920.011878 -1933.195214 -1944.457118 -1783.671115
74639    gdb_74640             CC1=NC2C3CC2(C3)O1       4.31553    1.395930    1.296080   1.1289   76.82 -0.2480  0.0138  0.2617  1028.9237  0.149089 -401.884932 -401.877937 -401.876993 -401.916066  28.539 -1761.186212 -1772.795129 -1782.871041 -1637.845553
74640    gdb_74641             NC1=NC2C3CC2(C3)O1       4.35491    1.428040    1.318230   1.5073   73.43 -0.2281  0.0461  0.2743   986.5811  0.138655 -417.942209 -417.935524 -417.934580 -417.972819  28.211 -1648.523874 -1659.438138 -1668.921054 -1531.231774
74641    gdb_74642               CC1=CC2C3CC2C13C       2.86378    1.758280    1.268470   0.3951   87.77 -0.2071  0.0170  0.2241  1061.0232  0.182849 -349.912450 -349.904454 -349.903510 -349.944293  32.719 -2063.391409 -2077.039102 -2088.894002 -1921.003342
74642    gdb_74643               CC1=CC2C3CC2C13O       2.96139    1.782970    1.295410   1.3313   80.49 -0.2129  0.0127  0.2257  1011.7851  0.159212 -385.840374 -385.832567 -385.831622 -385.872120  31.585 -1881.829838 -1893.818397 -1904.486677 -1752.495840
74643    gdb_74644               CC1=CC2C3CN2C13C       2.92943    1.798730    1.298600   1.7019   84.02 -0.2067  0.0041  0.2108  1029.4700  0.171175 -365.942768 -365.934858 -365.933914 -365.974583  32.000 -1933.812056 -1946.624534 -1957.886438 -1797.783792
74644    gdb_74645               CC1=CC2C3NC2C13O       2.99399    1.780310    1.289660   2.4841   76.50 -0.2200  0.0041  0.2241   994.2057  0.147889 -401.873308 -401.865628 -401.864684 -401.904987  30.823 -1753.892048 -1765.071120 -1775.147032 -1630.893381
74645    gdb_74646               CC1=CC2C3OC2C13C       2.91450    1.765400    1.264990   2.0133   79.95 -0.2204  0.0029  0.2233  1025.7332  0.158196 -385.825244 -385.817367 -385.816423 -385.857044  31.675 -1872.335626 -1884.280260 -1894.949168 -1743.035514
74646    gdb_74647               CC1=CC2C3OC2C13O       3.02263    1.778350    1.286760   2.9133   72.74 -0.2241 -0.0017  0.2224   979.9381  0.134264 -421.747353 -421.739543 -421.738599 -421.779268  30.686 -1687.125090 -1697.334034 -1706.816950 -1571.012080
74647    gdb_74648               NC1=NC2C3NC2C13O       3.03515    1.874030    1.338190   3.6484   68.87 -0.2217  0.0130  0.2347   926.3671  0.126447 -433.994360 -433.987242 -433.986298 -434.025350  29.135 -1532.644924 -1542.398297 -1551.288217 -1421.968652
74648    gdb_74649               NC1=NC2C3OC2C13O       3.08601    1.881280    1.339790   2.4346   65.31 -0.2216  0.0113  0.2329   908.4141  0.112984 -453.874223 -453.867072 -453.866127 -453.905249  28.992 -1469.528814 -1478.372926 -1486.669222 -1365.612696
74649    gdb_74650               CC1=CC2C3CC1C2O3       3.76011    1.510150    1.380510   1.8495   79.36 -0.2254  0.0152  0.2406   997.3752  0.161791 -385.876838 -385.870021 -385.869077 -385.907715  28.566 -1904.711326 -1917.321119 -1927.990027 -1774.832023
74650    gdb_74651               CC1=CC2C3CC2C1C3       3.65107    1.497430    1.378720   0.2852   87.24 -0.2176  0.0267  0.2443  1037.2486  0.186068 -349.956214 -349.949221 -349.948277 -349.987157  29.848 -2090.853713 -2105.130798 -2116.985698 -1947.900888
74651    gdb_74652               CC1=CC2C3CC2C1O3       3.79824    1.543880    1.412980   1.2222   80.33 -0.2300  0.0154  0.2454   990.3067  0.161605 -385.876966 -385.870119 -385.869175 -385.907862  28.662 -1904.791647 -1917.382615 -1928.051523 -1774.924267
74652    gdb_74653               CC1=CC2C3CC2C3C1       4.23931    1.298320    1.140010   0.3976   89.22 -0.2203  0.0230  0.2432  1149.9716  0.185082 -349.931007 -349.923675 -349.922731 -349.962366  30.567 -2075.036094 -2089.100453 -2100.955353 -1932.344312
74653    gdb_74654               CC1=CC2C3OC2C3C1       4.35790    1.291520    1.129880   2.3426   80.97 -0.2301  0.0114  0.2415  1114.6021  0.160533 -385.842203 -385.834992 -385.834048 -385.873534  29.532 -1882.977551 -1895.340106 -1906.009014 -1753.383138
74654    gdb_74655               CC1=NC2C3CC2C3O1       4.57035    1.412660    1.246980   1.4503   76.46 -0.2422  0.0195  0.2617  1035.1444  0.149968 -401.928823 -401.921899 -401.920955 -401.959982  27.993 -1788.728210 -1800.381679 -1810.457591 -1665.403238
74655    gdb_74656               CC1=NC2C3NC2C3O1       4.64530    1.408830    1.240380   2.1837   72.83 -0.2403  0.0126  0.2529  1016.7191  0.138472 -417.960830 -417.954009 -417.953065 -417.991955  27.269 -1660.208719 -1671.037642 -1680.520558 -1543.239786
74656    gdb_74657               CC1=NC2C3OC2C3O1       4.69996    1.406140    1.235650   1.6426   68.56 -0.2349  0.0059  0.2408  1000.9292  0.125321 -437.836117 -437.829318 -437.828373 -437.867254  26.907 -1594.221127 -1604.175303 -1613.064595 -1483.997289
74657    gdb_74658               NC1=NC2C3NC2C3O1       4.69080    1.437910    1.258180   2.7528   69.53 -0.2251  0.0393  0.2644   975.8190  0.128107 -434.018126 -434.011667 -434.010723 -434.048649  26.849 -1547.558303 -1557.725204 -1566.615124 -1436.588984
74658    gdb_74659               NC1=NC2C3OC2C3O1       4.74566    1.435910    1.253780   2.6422   65.27 -0.2303  0.0329  0.2631   959.7499  0.114958 -453.893663 -453.887219 -453.886275 -453.924200  26.500 -1481.727589 -1491.015350 -1499.312274 -1377.504619
74659    gdb_74660               CC1=CC2C3CC3C2C1       3.42673    1.330810    1.264940   0.2150   87.30 -0.2261  0.0321  0.2582  1117.1815  0.184440 -349.943269 -349.935620 -349.934676 -349.975052  31.411 -2082.730609 -2096.596048 -2108.450948 -1940.304891
74660    gdb_74661               CC1=CC2C3OC3C2C1       3.50198    1.373080    1.299690   1.4998   80.29 -0.2273  0.0308  0.2581  1064.6937  0.160133 -385.866164 -385.858707 -385.857762 -385.897897  29.899 -1898.013295 -1910.221482 -1920.889763 -1768.671140
74661    gdb_74662               CC1=NC2C3CC3C2O1       3.61564    1.456440    1.397110   1.3137   74.83 -0.2397  0.0271  0.2669  1003.5466  0.149394 -401.942109 -401.934879 -401.933935 -401.973681  28.712 -1797.065294 -1808.526746 -1818.602658 -1673.999484
74662    gdb_74663               CC1=NC2C3NC3C2O1       3.60244    1.502470    1.446250   2.4246   71.74 -0.2343  0.0329  0.2672   968.8421  0.137718 -417.977830 -417.970750 -417.969806 -418.009279  27.953 -1670.876372 -1681.542770 -1691.025686 -1554.110752
74663    gdb_74664               CC1=NC2C3OC3C2O1       3.64384    1.524910    1.462270   2.0782   68.01 -0.2460  0.0244  0.2703   945.2045  0.124935 -437.861528 -437.854547 -437.853603 -437.892937  27.154 -1610.166759 -1620.006727 -1628.896647 -1500.113603
74664    gdb_74665               NC1=NC2C3CC3C2O1       3.65244    1.488410    1.419060   1.3190   71.46 -0.2204  0.0577  0.2782   964.4373  0.139052 -417.999023 -417.992146 -417.991202 -418.030044  28.256 -1684.175170 -1694.968952 -1704.451868 -1567.140977
74665    gdb_74666               NC1=NC2C3NC3C2O1       3.66526    1.527880    1.457660   2.2984   68.30 -0.2164  0.0618  0.2782   933.2333  0.127450 -434.034576 -434.027865 -434.026921 -434.065440  27.452 -1557.880826 -1567.889595 -1576.779515 -1447.125488
74666    gdb_74667               NC1=NC2C3OC3C2O1       3.70255    1.553780    1.477030   1.4295   64.55 -0.2242  0.0543  0.2785   908.6440  0.114625 -453.918517 -453.911891 -453.910946 -453.949354  26.705 -1497.323698 -1506.497252 -1514.793548 -1393.288981
74667    gdb_74668              CC1=CC2C3CC=C1C23       3.29133    1.660510    1.301030   0.3955   87.56 -0.1854 -0.0137  0.1717  1022.4719  0.160568 -348.699112 -348.691831 -348.690887 -348.730381  29.848 -1929.862514 -1942.181771 -1952.850679 -1800.485218
74668    gdb_74669              CC1=CC2C3N2CC=C13       3.40880    1.670250    1.327920   1.8435   83.46 -0.1959 -0.0272  0.1687   992.1466  0.148385 -364.728103 -364.720857 -364.719913 -364.759380  29.288 -1799.450456 -1810.902495 -1820.978407 -1676.455554
74669    gdb_74670               CC1=CC2C3CCC1C23       2.76724    1.778630    1.416060   0.3024   86.17 -0.2106  0.0246  0.2352  1015.1386  0.185653 -349.970765 -349.963422 -349.962477 -350.002109  30.629 -2099.984596 -2114.042053 -2125.896326 -1957.283402
74670    gdb_74671               CC1=CC2C3COC1C23       2.86323    1.853150    1.461060   1.2711   78.85 -0.2206  0.0129  0.2336   960.8626  0.161789 -385.890308 -385.883223 -385.882279 -385.921469  29.028 -1913.163872 -1925.605493 -1936.274401 -1783.462782
74671    gdb_74672               CC1=CC2C3OCC1C23       2.91421    1.805660    1.444000   1.4581   79.32 -0.2083  0.0202  0.2285   968.7479  0.161483 -385.887121 -385.880047 -385.879103 -385.918275  29.040 -1911.164001 -1923.612524 -1934.281432 -1781.458518
74672    gdb_74673               CC1=CC2C3CCC2C13       3.94507    1.313620    1.261810   0.2736   87.63 -0.2050  0.0254  0.2304  1111.8661  0.185344 -349.947366 -349.940067 -349.939122 -349.978662  30.451 -2085.301513 -2099.386580 -2111.240853 -1942.570199
74673    gdb_74674               CC1=CC2C3COC2C13       4.12755    1.336050    1.272780   1.4126   80.66 -0.2127  0.0187  0.2314  1062.6628  0.161216 -385.867314 -385.860278 -385.859334 -385.898429  29.002 -1898.734930 -1911.207299 -1921.876207 -1769.004974
74674    gdb_74675               CC1=CC2C=CC1C2=O       2.58496    1.680710    1.478790   2.6374   78.53 -0.2377  0.0012  0.2389   979.0476  0.136800 -384.712696 -384.705370 -384.704426 -384.744205  29.263 -1802.053363 -1812.566649 -1822.049565 -1685.941608
74675    gdb_74676              CC1=CC2C=CC3C1N23       3.17008    1.687770    1.505870   1.9005   80.99 -0.2058  0.0067  0.2125   954.3106  0.149863 -364.801065 -364.794161 -364.793217 -364.832034  28.370 -1845.234768 -1856.901415 -1866.977327 -1722.046593
74676    gdb_74677              CC1=CC2C=CC3C2C13       3.04110    1.677000    1.497130   0.3781   84.82 -0.2147  0.0182  0.2329   976.1330  0.161556 -348.758909 -348.751889 -348.750945 -348.789907  29.355 -1967.385670 -1979.868706 -1990.537614 -1837.838319
74677    gdb_74678              CC1=CC2N=CN3C2C13       3.20607    1.736510    1.541680   2.2517   76.40 -0.2361 -0.0061  0.2300   921.2557  0.138233 -380.856146 -380.849303 -380.848359 -380.887091  27.586 -1731.194420 -1742.010165 -1751.493081 -1614.368559
74678    gdb_74679                CC1=CC2C=CCC2C1       3.47804    1.271700    1.081370   0.3441   89.24 -0.2242  0.0232  0.2474  1202.3807  0.184715 -349.990614 -349.982587 -349.981643 -350.023506  31.638 -2112.440023 -2126.068263 -2137.923163 -1970.710212
74679    gdb_74680                CC1=CC2N=COC2C1       3.57876    1.356880    1.155080   2.0640   77.23 -0.2404  0.0135  0.2539  1098.7173  0.149939 -401.987183 -401.979714 -401.978770 -402.019325  28.827 -1825.349635 -1836.661112 -1846.737024 -1702.641505
74680    gdb_74681                CC1=NC2C=CCC2O1       3.55816    1.416190    1.200440   1.3906   77.10 -0.2402  0.0139  0.2541  1075.9027  0.149763 -401.992311 -401.984793 -401.983849 -402.024499  28.959 -1828.567501 -1839.848230 -1849.924142 -1705.888237
74681    gdb_74682                NC1=NC2C=CCC2O1       3.58913    1.447540    1.219130   1.5539   73.68 -0.2203  0.0231  0.2434  1034.6814  0.139430 -418.048152 -418.040991 -418.040047 -418.079789  28.480 -1715.004060 -1725.619630 -1735.102546 -1598.356412
74682    gdb_74683              CC1=CC2CC(=O)C2C1       3.05520    1.301700    1.115500   2.6816   81.80 -0.2366 -0.0170  0.2196  1161.8285  0.159388 -385.922460 -385.914374 -385.913430 -385.955286  31.279 -1933.339541 -1945.153026 -1955.821934 -1804.683254
74683    gdb_74684              CC1=CC2CC(=O)N2C1       3.29682    1.332770    1.106960   3.6951   78.58 -0.2414  0.0088  0.2502  1135.1335  0.148876 -401.983925 -401.976149 -401.975204 -402.016254  29.938 -1823.305211 -1834.424043 -1844.499327 -1700.714425
74684    gdb_74685              CC1=CC2NC(=O)C2C1       3.28443    1.275110    1.108080   3.6623   77.81 -0.2421  0.0076  0.2498  1145.7046  0.148993 -401.992586 -401.984688 -401.983744 -402.025081  30.453 -1828.740066 -1839.782342 -1849.858254 -1706.253447
74685    gdb_74686              CC1=CC2OC(=N)C2C1       3.40122    1.269230    1.108870   3.0259   78.89 -0.2499  0.0006  0.2505  1148.9300  0.148932 -401.971404 -401.963638 -401.962693 -402.003797  30.038 -1815.448170 -1826.573277 -1836.648562 -1692.897545
74686    gdb_74687              CC1=CC2OC(=O)C2C1       3.44796    1.264020    1.107580   4.5284   73.75 -0.2598 -0.0060  0.2538  1129.8726  0.136945 -421.875863 -421.868257 -421.867313 -421.908153  29.004 -1767.766272 -1778.103227 -1787.586143 -1651.888577
74687    gdb_74688              CC1=NC2CC(=O)C2O1       3.33682    1.372820    1.161910   1.7552   70.00 -0.2437 -0.0431  0.2006  1073.0377  0.123972 -437.912522 -437.904766 -437.903822 -437.945362  28.788 -1642.165953 -1651.519602 -1660.409522 -1533.010762
74688    gdb_74689              NC1=NC2CC(=O)C2O1       3.32727    1.415380    1.189280   1.4262   66.40 -0.2352 -0.0396  0.1956  1027.2529  0.113628 -453.968976 -453.961573 -453.960629 -454.001192  28.384 -1528.987174 -1537.673154 -1545.970078 -1425.817792
74689    gdb_74690             CC1=CC2CC(C)(C1)O2       2.96005    1.458750    1.163680   1.7246   83.88 -0.2260  0.0145  0.2405  1148.1581  0.182611 -387.096131 -387.087773 -387.086829 -387.128387  33.635 -2041.977037 -2055.396944 -2067.251844 -1899.592107
74690    gdb_74691             CC1=CC2CC(C)(C2)C1       2.78351    1.446530    1.138110   0.2616   91.39 -0.2209  0.0283  0.2491  1196.2236  0.206893 -351.171383 -351.162882 -351.161938 -351.203640  34.904 -2225.531577 -2240.639484 -2253.680376 -2070.032337
74691    gdb_74692             CC1=CC2CC(O)(C2)C1       2.83913    1.458190    1.149230   1.4264   84.04 -0.2259  0.0232  0.2491  1143.7232  0.183352 -387.099471 -387.091245 -387.090301 -387.131501  33.734 -2044.072917 -2057.575656 -2069.430556 -1901.546170
74692    gdb_74693             CC1=NC2CC(C)(C2)O1       2.81008    1.635770    1.247850   1.7914   79.59 -0.2394  0.0267  0.2661  1079.1594  0.171417 -403.168237 -403.160072 -403.159128 -403.200383  32.554 -1938.620030 -1951.271866 -1962.533770 -1802.543448
74693    gdb_74694              CC1=CC2CC(C1)C2=O       2.92917    1.332830    1.326760   2.9777   81.57 -0.2194 -0.0049  0.2145  1091.0430  0.160395 -385.913334 -385.905547 -385.904603 -385.945364  30.885 -1927.612894 -1939.614004 -1950.282912 -1798.457109
74694    gdb_74695              CC1=CC2NC(C1)C2=O       3.07769    1.318280    1.299270   1.9331   78.62 -0.2248 -0.0061  0.2187  1081.2593  0.149004 -401.949386 -401.941696 -401.940752 -401.981405  30.192 -1801.631677 -1812.804475 -1822.880387 -1678.846364
74695    gdb_74696              CC1=CC2OC(C1)C2=O       3.01667    1.351250    1.336780   2.6376   74.47 -0.2337 -0.0191  0.2147  1052.2383  0.136020 -421.830524 -421.822920 -421.821976 -421.862513  29.515 -1739.315641 -1749.653852 -1759.136768 -1623.249066
74696    gdb_74697              CC1=NC2CC(O1)C2=O       3.16692    1.419340    1.409730   2.8036   69.97 -0.2276 -0.0317  0.1959   997.9159  0.124722 -437.893907 -437.886428 -437.885484 -437.925841  28.571 -1630.484873 -1640.012342 -1648.902262 -1520.761159
74697    gdb_74698              NC1=NC2CC(O1)C2=O       3.18664    1.444860    1.440700   2.5503   66.62 -0.2181 -0.0278  0.1903   957.9374  0.114327 -453.951290 -453.944148 -453.943204 -453.982688  28.142 -1517.889050 -1526.738810 -1535.035734 -1414.206366
74698    gdb_74699              CC1=CC2CC(C1)C=C2       2.97041    1.525690    1.346090   0.3369   87.78 -0.2170  0.0132  0.2302  1068.4882  0.185520 -349.980628 -349.973140 -349.972196 -350.012042  31.257 -2106.173718 -2120.140185 -2131.995085 -1963.516449
74699    gdb_74700              CC1=CC2OC(C1)C=C2       3.11335    1.547920    1.370330   1.6909   80.36 -0.2244  0.0032  0.2275  1024.2178  0.161068 -385.900461 -385.893144 -385.892199 -385.931823  29.974 -1919.534971 -1931.831010 -1942.499290 -1789.960010
74700    gdb_74701              CC1=NC2CC(O1)C=C2       3.13879    1.661430    1.482270   1.5437   75.79 -0.2369 -0.0019  0.2351   962.7487  0.150308 -401.972362 -401.965283 -401.964339 -402.003574  28.698 -1816.049324 -1827.605530 -1837.681442 -1692.757611
74701    gdb_74702              NC1=NC2CC(O1)C=C2       3.17159    1.698480    1.501910   1.6435   72.51 -0.2172  0.0021  0.2193   925.7952  0.139914 -418.029692 -418.022949 -418.022005 -418.060372  28.250 -1703.420244 -1714.298112 -1723.781028 -1586.172070
74702    gdb_74703              CC1=CC2CC(C2)C1=O       2.74458    1.677740    1.249540   3.2085   81.82 -0.2350 -0.0439  0.1911  1053.2130  0.161086 -385.918196 -385.910485 -385.909541 -385.950205  30.476 -1930.663843 -1942.712643 -1953.381551 -1801.494880
74703    gdb_74704              CC1=CC2CC(O2)C1=O       2.81880    1.706010    1.267210   3.2223   74.21 -0.2310 -0.0563  0.1747  1011.0684  0.136728 -421.833227 -421.825690 -421.824746 -421.865149  29.169 -1741.011798 -1751.392052 -1760.874968 -1624.903180
74704    gdb_74705              NC1=NC2CC(C2)C1=O       2.78714    1.793780    1.313710   0.8617   74.62 -0.2299 -0.0543  0.1756   975.6953  0.138701 -418.030837 -418.023543 -418.022598 -418.062175  29.505 -1704.138741 -1714.670853 -1724.153141 -1587.303468
74705    gdb_74706              CC1=CC2CC(C2)C=C1       3.00663    1.492070    1.186730   0.3392   90.31 -0.2032 -0.0226  0.1806  1128.4835  0.185424 -349.960943 -349.953210 -349.952266 -349.992677  31.779 -2093.821203 -2107.633931 -2119.488831 -1951.364737
74706    gdb_74707              CC1=CC2CC(O2)C=C1       3.12289    1.521730    1.211220   1.6626   82.83 -0.2168 -0.0415  0.1753  1080.4738  0.161135 -385.881724 -385.874206 -385.873261 -385.913338  30.345 -1907.777335 -1919.947244 -1930.615525 -1778.360506
74707    gdb_74708               CC1=CC2CC(C2)CC1       2.77938    1.448360    1.156320   0.3360   91.23 -0.2201  0.0271  0.2471  1182.4446  0.208663 -351.161438 -351.153286 -351.152342 -351.193623  33.426 -2219.291000 -2234.617907 -2247.658799 -2063.746579
74708    gdb_74709               CC1=CC2CC(C2)OC1       2.88640    1.507140    1.200840   1.1516   84.42 -0.2280  0.0191  0.2470  1119.5558  0.184126 -387.078593 -387.070590 -387.069646 -387.110703  32.221 -2030.971784 -2044.614457 -2056.469357 -1888.495238
74709    gdb_74710               CC1=CC2CC(CC1)O2       2.88485    1.477900    1.179640   1.9168   83.80 -0.2274  0.0104  0.2379  1132.4794  0.184507 -387.088555 -387.080599 -387.079655 -387.120665  31.991 -2037.223029 -2050.895195 -2062.750095 -1894.746483
74710    gdb_74711               CC1=NC2CC(C2)CO1       2.94682    1.572740    1.241990   2.0390   80.76 -0.2320  0.0335  0.2654  1077.6414  0.172487 -403.154022 -403.145829 -403.144884 -403.188172  31.257 -1929.699989 -1942.334255 -1953.595532 -1794.880935
74711    gdb_74712              CC1=CC2CC1(C)C2=O       2.21042    1.706090    1.441490   2.5638   81.69 -0.2322  0.0086  0.2409  1039.2740  0.158264 -385.895399 -385.886815 -385.885871 -385.928217  32.932 -1916.358520 -1927.859505 -1938.528413 -1787.697212
74712    gdb_74713              CC1=CC2CC1(O)C2=O       2.30198    1.713210    1.456300   1.7330   74.64 -0.2349 -0.0003  0.2346   993.3180  0.134605 -421.820963 -421.812613 -421.811669 -421.853659  31.768 -1733.316027 -1743.186117 -1752.669033 -1617.693102
74713    gdb_74714              CC1=CC2NC1(C)C2=O       2.32060    1.688330    1.406590   1.7018   78.53 -0.2384  0.0079  0.2463  1026.6425  0.146806 -401.933658 -401.925124 -401.924180 -401.966556  32.252 -1791.762216 -1802.405396 -1812.481308 -1669.528483
74714    gdb_74715              CC1=CC2OC1(C)C2=O       2.29595    1.694010    1.447240   2.5959   74.49 -0.2486 -0.0021  0.2465  1007.0345  0.133863 -421.815056 -421.806574 -421.805630 -421.847966  31.701 -1729.609332 -1739.396590 -1748.879506 -1614.120693
74715    gdb_74716              NC1=NC2CC1(O)C2=O       2.36233    1.802650    1.489640   2.9496   66.90 -0.2269 -0.0131  0.2137   930.9060  0.112506 -453.938847 -453.930788 -453.929844 -453.971135  30.648 -1510.080956 -1518.355289 -1526.652213 -1406.956754
74716    gdb_74717              CC1=CC2CC1(C)C=C2       2.40155    1.852730    1.426020   0.3291   86.78 -0.2101  0.0037  0.2138  1032.6496  0.183367 -349.958468 -349.950406 -349.949462 -349.990254  33.275 -2092.268118 -2105.874396 -2117.729296 -1949.844283
74717    gdb_74718              CC1=CC2CC1(O)C=C2       2.46995    1.870750    1.450860   1.4363   79.38 -0.2160  0.0000  0.2160   984.4986  0.159504 -385.883515 -385.875571 -385.874627 -385.915310  32.285 -1908.901203 -1920.803794 -1931.472702 -1779.597954
74718    gdb_74719              CC1=CC2OC1(C)C=C2       2.45178    1.902120    1.473140   1.7464   78.90 -0.2099 -0.0100  0.1999   986.7619  0.158690 -385.876196 -385.868223 -385.867279 -385.908004  32.229 -1904.308465 -1916.192858 -1926.861766 -1775.013373
74719    gdb_74720              NC1=NC2CC1(O)C=C2       2.53763    1.982970    1.521200   2.5170   72.38 -0.2135 -0.0013  0.2123   914.1323  0.138089 -418.008238 -418.000877 -417.999933 -418.039292  30.675 -1689.957666 -1700.447734 -1709.930650 -1572.944180
74720    gdb_74721              CC1=CC2CC1(C2)C#C       2.46708    1.715680    1.205430   0.4205   87.61 -0.2191  0.0183  0.2374  1080.2854  0.158861 -348.698430 -348.690224 -348.689280 -348.730747  32.851 -1929.434553 -1941.173364 -1951.842272 -1800.714887
74721    gdb_74722              CC1=CC2CC1(C2)C#N       2.46016    1.735110    1.213820   3.9652   81.93 -0.2372  0.0014  0.2386  1054.1751  0.148681 -364.806381 -364.798536 -364.797592 -364.838539  30.718 -1848.570605 -1859.646767 -1869.722679 -1726.128539
74722    gdb_74723              CC1=CC2CC1(N2)C#N       2.47235    1.772380    1.227650   3.9356   78.30 -0.2463 -0.0052  0.2411  1030.5420  0.136991 -380.836069 -380.828313 -380.827369 -380.868190  30.055 -1718.595921 -1728.838751 -1738.321667 -1602.508011
74723    gdb_74724              CC1=CC2CC1(O2)C#C       2.48700    1.780160    1.228400   1.9685   79.67 -0.2307  0.0031  0.2338  1036.9382  0.134370 -384.612288 -384.604230 -384.603286 -384.644575  31.591 -1739.046440 -1749.100389 -1758.583305 -1623.422886
74724    gdb_74725              CC1=CC2CC1(O2)C#N       2.48284    1.799920    1.236950   4.4632   74.15 -0.2500 -0.0157  0.2343  1011.5491  0.124009 -400.716633 -400.708913 -400.707969 -400.748766  29.574 -1655.919695 -1665.296562 -1674.186482 -1546.576879
74725    gdb_74726              CC1=CC2CC1(C2)C=O       2.34120    1.708230    1.198280   2.6733   81.56 -0.2278 -0.0249  0.2030  1083.3425  0.158858 -385.872829 -385.864605 -385.863661 -385.905736  31.632 -1902.195642 -1913.922530 -1924.591438 -1773.590183
74726    gdb_74727              CC1=CC2CC1(N2)C=O       2.39104    1.732870    1.210370   3.2479   77.95 -0.2333 -0.0331  0.2002  1059.4633  0.147348 -401.905035 -401.896959 -401.896015 -401.937695  30.903 -1773.801026 -1784.731605 -1794.807517 -1651.417945
74727    gdb_74728              CC1=CC2CC1(O2)C=O       2.50100    1.780470    1.249660   2.1439   73.56 -0.2377 -0.0404  0.1973  1018.1134  0.134252 -421.789491 -421.781354 -421.780410 -421.822339  30.538 -1713.567064 -1723.570813 -1733.053729 -1598.039520
74728    gdb_74729               CC1=CC2CC11CCC21       2.23334    2.099050    1.490090   0.2920   88.56 -0.2088  0.0195  0.2283   999.0495  0.183702 -349.857560 -349.850052 -349.849108 -349.888885  31.689 -2028.947440 -2042.901358 -2054.756258 -1886.234323
74729    gdb_74730               CC1=CC2CC11COC21       2.30528    2.127050    1.503130   1.8265   80.98 -0.2168  0.0122  0.2290   958.4314  0.159406 -385.765081 -385.757712 -385.756768 -385.796428  30.323 -1834.582802 -1846.846211 -1857.515119 -1704.998429
74730    gdb_74731               CC1=CC2CC11OCC21       2.27606    2.186070    1.513970   1.4926   80.67 -0.2206  0.0114  0.2320   952.1605  0.159439 -385.765243 -385.757832 -385.756887 -385.796636  30.443 -1834.684459 -1846.921512 -1857.589792 -1705.128951
74731    gdb_74732               CC1=CC2NC11COC21       2.31418    2.152600    1.495660   0.7023   77.74 -0.2243  0.0014  0.2256   942.0953  0.147485 -401.791007 -401.783643 -401.782699 -401.822391  29.944 -1702.247429 -1713.624795 -1723.700707 -1579.063648
74732    gdb_74733               CC1=CC2OC11CCC21       2.28651    2.132390    1.498450   2.1195   80.47 -0.2198  0.0003  0.2201   961.3965  0.158957 -385.762725 -385.755270 -385.754326 -385.794069  30.838 -1833.104391 -1845.313834 -1855.982742 -1703.518135
74733    gdb_74734               CC1=CC2OC11CNC21       2.32076    2.173670    1.509480   1.6494   77.51 -0.2230 -0.0003  0.2227   937.7209  0.147473 -401.793377 -401.786019 -401.785075 -401.824701  30.088 -1703.734626 -1715.115756 -1725.191668 -1580.513193
74734    gdb_74735               CC1=CC2OC11COC21       2.34007    2.173790    1.502190   0.9698   73.43 -0.2343 -0.0121  0.2222   923.6139  0.134553 -421.666263 -421.658931 -421.657987 -421.697636  29.522 -1636.240385 -1646.749278 -1656.232194 -1519.787265
74735    gdb_74736              CC1=CC2CC(=O)C1N2       2.33745    1.878050    1.382120   3.2850   76.39 -0.2253 -0.0181  0.2072   995.8725  0.149720 -401.967605 -401.960163 -401.959219 -401.999395  29.588 -1813.064264 -1824.392684 -1834.468596 -1690.135251
74736    gdb_74737              CC1=CC2CC(=O)C1O2       2.37827    1.880730    1.381950   2.5746   72.74 -0.2257 -0.0245  0.2012   980.7855  0.136720 -421.846832 -421.839450 -421.838505 -421.878632  28.964 -1749.549058 -1760.026576 -1769.508864 -1633.363884
74737    gdb_74738              CC1=CC2CC1C(=N)O2       2.48046    1.816760    1.386920   2.9260   77.70 -0.2428 -0.0062  0.2366   997.1327  0.149989 -401.971367 -401.964083 -401.963139 -402.002911  29.278 -1815.424953 -1826.852519 -1836.928431 -1692.341572
74738    gdb_74739              CC1=CC2CC1C(=O)C2       2.30728    1.845970    1.368740   2.6986   80.26 -0.2191 -0.0139  0.2052  1020.3957  0.160983 -385.929871 -385.922328 -385.921384 -385.961703  30.299 -1937.990010 -1950.144232 -1960.813140 -1808.709979
74739    gdb_74740              CC1=CC2CC1C(=O)N2       2.41029    1.840150    1.379870   3.4639   76.09 -0.2260 -0.0074  0.2186   995.8822  0.150213 -401.990644 -401.983300 -401.982356 -402.022200  29.582 -1827.521444 -1838.911359 -1848.987271 -1704.445593
74740    gdb_74741              CC1=CC2CC1C(=O)O2       2.50798    1.807570    1.386440   4.3215   72.42 -0.2422 -0.0162  0.2260   980.0718  0.137777 -421.872227 -421.865080 -421.864135 -421.903718  28.347 -1765.484649 -1776.109631 -1785.591920 -1649.105575
74741    gdb_74742              CC1=CC2OC1C(=N)O2       2.53235    1.874030    1.409190   2.6737   69.78 -0.2532 -0.0189  0.2343   954.4800  0.125596 -437.890433 -437.883309 -437.882365 -437.921942  27.964 -1628.304906 -1638.055141 -1646.945061 -1518.314501
74742    gdb_74743              CC1=CC2OC1C(=O)O2       2.56066    1.862920    1.408500   3.8638   64.62 -0.2563 -0.0304  0.2259   938.0411  0.113347 -457.789665 -457.782669 -457.781725 -457.821134  27.050 -1577.343018 -1586.285021 -1594.581945 -1474.065077
74743    gdb_74744              CC1=CC2CC1C(C)=C2       2.32988    1.719130    1.280980   0.5001   87.98 -0.2051  0.0096  0.2147  1105.4031  0.183781 -349.962879 -349.954731 -349.953787 -349.995080  32.821 -2095.036060 -2108.588372 -2120.443272 -1952.872641
74744    gdb_74745              CC1=CC2OC1C(C)=C2       2.36336    1.771010    1.300110   2.0014   79.82 -0.2058 -0.0047  0.2011  1062.3782  0.159189 -385.876514 -385.868441 -385.867497 -385.908792  31.714 -1904.508013 -1916.329655 -1926.998563 -1775.507850
74745    gdb_74746               CC1=CC2CC1C1CC21       3.23694    1.529780    1.392590   0.3775   86.15 -0.2197  0.0266  0.2463  1041.8518  0.185767 -349.949198 -349.942014 -349.941070 -349.980308  30.588 -2086.451110 -2100.608340 -2112.463240 -1943.603078
74746    gdb_74747               CC1=CC2CC1C1OC21       3.34134    1.546480    1.408030   2.0744   78.11 -0.2238  0.0129  0.2367   996.1302  0.161488 -385.875833 -385.868853 -385.867909 -385.906849  29.125 -1904.080679 -1916.588189 -1927.257097 -1774.288600
74747    gdb_74748               CC1=CC2NC1C1OC21       3.38829    1.566760    1.423510   3.3613   74.37 -0.2140  0.0053  0.2193   973.3364  0.149872 -401.908524 -401.901609 -401.900665 -401.939537  28.510 -1775.990405 -1787.649522 -1797.725434 -1652.573817
74748    gdb_74749               CC1=CC2OC1C1CC21       3.42826    1.557640    1.413430   1.8330   78.79 -0.2296  0.0165  0.2461   998.7952  0.161357 -385.874935 -385.867897 -385.866952 -385.906022  29.264 -1903.517176 -1915.988290 -1926.656570 -1773.769650
74749    gdb_74750               CC1=CC2OC1C1NC21       3.46062    1.569140    1.422710   3.2852   75.16 -0.2300  0.0114  0.2414   975.8242  0.149664 -401.908808 -401.901877 -401.900933 -401.939842  28.558 -1776.168617 -1787.817694 -1797.893606 -1652.765207
74750    gdb_74751               CC1=CC2OC1C1OC21       3.49509    1.573860    1.427640   3.3061   70.79 -0.2350  0.0016  0.2366   956.5861  0.136952 -421.791411 -421.784570 -421.783626 -421.822424  27.801 -1714.771881 -1725.588882 -1735.071798 -1598.092858
74751    gdb_74752               CC1=CC2CC1C2(C)C       2.70020    1.453530    1.271210   0.2634   91.15 -0.2109  0.0242  0.2351  1154.9704  0.205515 -351.133887 -351.124889 -351.123944 -351.166696  36.219 -2202.002500 -2216.798534 -2229.838799 -2046.849644
74752    gdb_74753               CC1=CC2CC1C2(C)O       2.79657    1.472770    1.299270   1.4684   83.95 -0.2255  0.0118  0.2373  1103.7238  0.182268 -387.070697 -387.062162 -387.061218 -387.103084  34.618 -2026.016973 -2039.325811 -2051.180711 -1883.714247
74753    gdb_74754               CC1=CC2NC1C2(C)O       2.80977    1.509660    1.311060   0.6925   80.44 -0.2040  0.0173  0.2213  1079.4263  0.170368 -403.106880 -403.098138 -403.097194 -403.139540  34.432 -1900.117960 -1912.407724 -1923.669628 -1764.363918
74754    gdb_74755               CC1=CC2OC1C2(C)C       2.76420    1.469640    1.282810   1.8881   83.37 -0.2223  0.0087  0.2310  1118.0242  0.181068 -387.055518 -387.046665 -387.045721 -387.088257  35.001 -2016.492014 -2029.601304 -2041.456204 -1874.410171
74755    gdb_74756               CC1=CC2OC1C2(C)O       2.84985    1.502730    1.309560   1.8173   76.58 -0.2221  0.0131  0.2352  1067.6251  0.157231 -422.986169 -422.977444 -422.976500 -423.018889  33.948 -1836.641659 -1848.053538 -1858.722446 -1707.662832
74756    gdb_74757               CC1=CC2CC1C21CC1       2.91984    1.445700    1.272180   0.2653   88.47 -0.2106  0.0239  0.2345  1115.8841  0.183215 -349.911034 -349.903070 -349.902126 -349.943020  32.576 -2062.502856 -2076.170630 -2088.025530 -1920.204523
74757    gdb_74758               CC1=CC2CC1C21CO1       2.94091    1.494740    1.301610   1.6060   81.15 -0.2188  0.0202  0.2390  1064.8808  0.159489 -385.839415 -385.831748 -385.830804 -385.871234  30.792 -1881.228056 -1893.304467 -1903.973375 -1751.939867
74758    gdb_74759               CC1=CC2NC1C21CN1       2.92293    1.505940    1.301790   1.3756   80.93 -0.2102  0.0093  0.2195  1062.5005  0.160800 -381.991403 -381.983710 -381.982765 -382.023263  30.869 -1815.726784 -1827.786252 -1838.454533 -1686.104133
74759    gdb_74760               CC1=CC2NC1C21CO1       2.92543    1.530270    1.314480   1.0848   77.22 -0.2153  0.0088  0.2242  1040.1117  0.148175 -401.876056 -401.868478 -401.867533 -401.907870  30.055 -1755.616442 -1766.859521 -1776.934806 -1632.702489
74760    gdb_74761               CC1=CC2OC1C21CC1       2.97499    1.460090    1.276870   1.9164   80.58 -0.2205  0.0090  0.2295  1082.3359  0.158898 -385.825105 -385.817275 -385.816331 -385.857105  31.317 -1872.248403 -1884.222529 -1894.891437 -1743.073792
74761    gdb_74762               CC1=CC2OC1C21CN1       2.98660    1.490420    1.295570   1.3856   77.11 -0.2266  0.0050  0.2316  1052.7915  0.147753 -401.869026 -401.861372 -401.860428 -401.900921  30.354 -1751.205054 -1762.400442 -1772.476354 -1628.341929
74762    gdb_74763               CC1=CC2OC1C21CO1       2.99192    1.510880    1.306690   0.4564   73.45 -0.2332  0.0039  0.2372  1031.1682  0.135146 -421.753610 -421.746069 -421.745125 -421.785465  29.524 -1691.051414 -1701.429158 -1710.912074 -1574.900753
74763    gdb_74764                CC1=CC2CC1C2C#C       3.97076    1.127750    1.051790   0.7594   88.44 -0.2199  0.0082  0.2280  1213.9335  0.159059 -348.694687 -348.686530 -348.685586 -348.727027  32.512 -1927.085787 -1938.855345 -1949.524253 -1798.380553
74764    gdb_74765                CC1=CC2CC1C2C#N       3.98748    1.133600    1.057530   4.3115   82.43 -0.2374 -0.0094  0.2281  1183.8361  0.148869 -364.803073 -364.795285 -364.794341 -364.835239  30.375 -1846.494806 -1857.606735 -1867.682647 -1724.057760
74765    gdb_74766                CC1=CC2NC1C2C#N       4.03829    1.141960    1.061000   5.6354   78.87 -0.2317 -0.0197  0.2120  1165.7499  0.137561 -380.839627 -380.831922 -380.830978 -380.871791  29.637 -1720.828598 -1731.103431 -1740.586347 -1604.767671
74766    gdb_74767                CC1=CC2OC1C2C#C       4.14639    1.139700    1.060560   2.0539   80.83 -0.2331 -0.0063  0.2268  1177.9529  0.134562 -384.609313 -384.601268 -384.600323 -384.641699  31.274 -1737.179600 -1747.241707 -1756.723996 -1621.618170
74767    gdb_74768                CC1=CC2OC1C2C#N       4.17496    1.145140    1.065850   5.1320   74.92 -0.2510 -0.0249  0.2261  1148.4242  0.124314 -400.716499 -400.708820 -400.707876 -400.748699  29.173 -1655.835609 -1665.238204 -1674.128124 -1546.534836
74768    gdb_74769                CC1=CC2CC1C2C=O       3.63919    1.170940    1.078370   2.4997   81.80 -0.2208 -0.0270  0.1938  1186.8689  0.159031 -385.870145 -385.862020 -385.861075 -385.902905  31.239 -1900.511408 -1912.300420 -1922.968700 -1771.813705
74769    gdb_74770                CC1=CC2CC1N2C=O       3.89146    1.138850    1.084990   4.4544   79.59 -0.2305 -0.0017  0.2288  1179.4003  0.147775 -401.926614 -401.918662 -401.917718 -401.959235  30.341 -1787.342042 -1798.350433 -1808.426345 -1664.934489
74770    gdb_74771                CC1=CC2OC1C2C=O       3.68751    1.104630    1.021510   3.0993   74.55 -0.2364 -0.0383  0.1982  1207.3985  0.134810 -421.787397 -421.779400 -421.778456 -421.820205  30.070 -1712.253060 -1722.344660 -1731.827576 -1596.700416
74771    gdb_74772                CC1=CC2CC1C=C2C       3.07511    1.312210    1.288510   0.2233   88.49 -0.2052  0.0099  0.2151  1146.1422  0.183746 -349.963355 -349.955201 -349.954257 -349.995564  32.839 -2095.334755 -2108.883301 -2120.738202 -1953.176356
74772    gdb_74773                CC1=CC2OC1C=C2C       3.15060    1.339400    1.309530   1.9463   80.38 -0.2063 -0.0044  0.2018  1103.1605  0.159146 -385.877122 -385.869055 -385.868111 -385.909379  31.733 -1904.889538 -1916.714945 -1927.383853 -1775.876198
74773    gdb_74774                NC1=NC2CC1N=C2N       3.22561    1.443000    1.422070   1.0213   74.11 -0.2140  0.0174  0.2314   990.4533  0.140290 -414.207374 -414.200092 -414.199147 -414.238539  30.027 -1654.042188 -1664.581202 -1674.063490 -1536.738166
74774    gdb_74775                CC1=CC2CC1C=CC2       2.67588    1.641100    1.440350   0.1879   87.67 -0.2168  0.0164  0.2332  1040.8583  0.185562 -349.982042 -349.974500 -349.973556 -350.013513  31.292 -2107.061015 -2120.993598 -2132.848498 -1964.439515
74775    gdb_74776                CC1=CC2CC1N=CO2       2.85378    1.721670    1.528990   1.8829   75.63 -0.2362  0.0022  0.2384   952.8184  0.150662 -401.969917 -401.962862 -401.961918 -402.001070  28.511 -1814.515065 -1826.086331 -1836.162243 -1691.186328
74776    gdb_74777                CC1=CC2CC=CC1O2       2.80967    1.674440    1.458990   1.7163   80.18 -0.2261  0.0064  0.2324   997.4373  0.161110 -385.901620 -385.894223 -385.893278 -385.933071  30.033 -1920.262254 -1932.508092 -1943.176372 -1790.743141
74777    gdb_74778                CC1=CC2CC1CC2=O       2.95541    1.403150    1.381280   3.1554   80.63 -0.2179 -0.0121  0.2058  1052.0357  0.161006 -385.930081 -385.922561 -385.921617 -385.961857  30.274 -1938.121787 -1950.290442 -1960.959350 -1808.806615
74778    gdb_74779                CC1=CC2CC1NC2=O       3.02982    1.429350    1.392270   3.9195   76.55 -0.2247 -0.0066  0.2181  1027.8219  0.150193 -401.990163 -401.982812 -401.981868 -402.021722  29.592 -1827.219612 -1838.605135 -1848.681047 -1704.145644
74779    gdb_74780                CC1=CC2CC1OC2=N       3.12133    1.435500    1.400270   3.2762   78.23 -0.2423 -0.0053  0.2370  1027.5175  0.149958 -401.970615 -401.963314 -401.962370 -402.002178  29.291 -1814.953066 -1826.369965 -1836.445877 -1691.881608
74780    gdb_74781                CC1=CC2CC1OC2=O       3.14256    1.436030    1.401600   4.4568   72.87 -0.2406 -0.0156  0.2250  1008.1168  0.137798 -421.871767 -421.864618 -421.863674 -421.903249  28.333 -1765.195995 -1775.819722 -1785.302638 -1648.811273
74781    gdb_74782                CC1=CC2NC1CC2=O       2.98971    1.423220    1.399380   3.7368   76.81 -0.2241 -0.0161  0.2080  1027.0372  0.149727 -401.967858 -401.960435 -401.959491 -401.999600  29.570 -1813.223024 -1824.563366 -1834.639278 -1690.263890
74782    gdb_74783                CC1=CC2OC1CC2=O       3.05795    1.420350    1.404770   3.1491   73.19 -0.2249 -0.0225  0.2024  1011.7773  0.136700 -421.847100 -421.839732 -421.838788 -421.878858  28.957 -1749.717230 -1760.203533 -1769.686449 -1633.505701
74783    gdb_74784                CC1=CC2OC1OC2=N       3.22077    1.466430    1.431110   3.0742   70.43 -0.2539 -0.0177  0.2361   983.4542  0.125569 -437.890218 -437.883088 -437.882144 -437.921725  27.973 -1628.169992 -1637.916462 -1646.806382 -1518.178332
74784    gdb_74785                CC1=CC2OC1OC2=O       3.23002    1.469990    1.433810   4.0324   65.17 -0.2549 -0.0295  0.2254   963.9047  0.113350 -457.789816 -457.782829 -457.781884 -457.821255  27.038 -1577.437772 -1586.385423 -1594.681719 -1474.141005
74785    gdb_74786                NC1=NC2CC1OC2=N       3.23488    1.484100    1.467040   4.4553   71.24 -0.2375  0.0046  0.2422   956.9689  0.127957 -434.086440 -434.079569 -434.078625 -434.117446  27.998 -1590.425953 -1600.334320 -1609.224240 -1479.759721
74786    gdb_74787                NC1=NC2CC1OC2=O       3.24652    1.489700    1.470900   4.9800   65.90 -0.2377 -0.0062  0.2315   936.6481  0.115738 -453.987640 -453.980899 -453.979954 -454.018595  27.087 -1540.699002 -1549.800393 -1558.096689 -1436.738331
74787    gdb_74788                CC1=CC2CC1CC=C2       2.64154    1.656750    1.443130   0.4201   87.28 -0.2149  0.0149  0.2297  1037.9604  0.185548 -349.981276 -349.973713 -349.972769 -350.012770  31.318 -2106.580343 -2120.499748 -2132.354648 -1963.973276
74788    gdb_74789                CC1=CC2CC1OC=N2       2.83300    1.731920    1.530820   2.2376   75.54 -0.2352  0.0019  0.2371   952.8066  0.150644 -401.968822 -401.961745 -401.960801 -402.000006  28.525 -1813.827942 -1825.385403 -1835.461315 -1690.518659
74789    gdb_74790                CC1=CC2OC1CC=C2       2.75358    1.690560    1.468840   1.7532   79.81 -0.2237  0.0049  0.2286   994.1043  0.161070 -385.900841 -385.893415 -385.892470 -385.932338  30.070 -1919.773424 -1932.001065 -1942.669345 -1790.283177
74790    gdb_74791                 CC1=CC2CC1CCC2       2.46479    1.609380    1.438790   0.3143   89.60 -0.2212  0.0291  0.2502  1083.3142  0.209636 -351.191526 -351.183667 -351.182723 -351.223288  32.687 -2238.171491 -2253.682258 -2266.723150 -2082.361634
74791    gdb_74792                 CC1=CC2CC1CCO2       2.60079    1.624090    1.472290   1.8078   82.38 -0.2366  0.0137  0.2503  1031.9108  0.185592 -387.108897 -387.101285 -387.100341 -387.140516  31.217 -2049.987817 -2063.875846 -2075.730746 -1907.203164
74792    gdb_74793                 CC1=CC2CC1COC2       2.57408    1.647240    1.480610   1.1352   82.96 -0.2223  0.0254  0.2477  1030.8607  0.185578 -387.107240 -387.099636 -387.098692 -387.138857  31.047 -2048.948034 -2062.841084 -2074.695984 -1906.162126
74793    gdb_74794                 CC1=CC2CC1OCC2       2.54897    1.672000    1.485160   1.2557   82.65 -0.2345  0.0151  0.2496  1027.7904  0.185648 -387.108786 -387.101169 -387.100225 -387.140399  31.194 -2049.918163 -2063.803055 -2075.657955 -1907.129745
74794    gdb_74795                 CC1=CC2CC1OCO2       2.69861    1.688220    1.523840   2.0038   75.13 -0.2502 -0.0010  0.2492   976.4288  0.161808 -423.030992 -423.023665 -423.022720 -423.062427  29.603 -1864.768495 -1877.057632 -1887.725912 -1734.983319
74795    gdb_74796                 CC1=CC2CCCC1O2       2.58189    1.639890    1.458170   1.7066   82.32 -0.2284  0.0204  0.2487  1039.0077  0.185368 -387.115211 -387.107533 -387.106588 -387.146905  31.363 -2053.949909 -2067.796522 -2079.650795 -1911.212319
74796    gdb_74797                 CC1=CC2CCOC1O2       2.67989    1.711660    1.510350   2.2133   75.03 -0.2454  0.0088  0.2542   981.5352  0.161532 -423.037577 -423.030170 -423.029226 -423.069103  29.750 -1868.900642 -1881.139578 -1891.808486 -1739.172569
74797    gdb_74798                 CC1=CC2COCC1O2       2.69688    1.676220    1.499170   1.1085   75.70 -0.2264  0.0159  0.2423   987.9734  0.161194 -423.028457 -423.021007 -423.020063 -423.060038  29.782 -1863.177760 -1875.389713 -1886.058621 -1733.484200
74798    gdb_74799                 CC1=CC2OC1CCO2       2.71278    1.662880    1.501950   2.6398   74.71 -0.2445  0.0070  0.2516   986.0742  0.161588 -423.037124 -423.029740 -423.028795 -423.068640  29.715 -1868.616380 -1880.869749 -1891.538029 -1738.882032
74799    gdb_74800              CC12CC1N=C(N)C2=O       2.72969    1.674880    1.179290   0.5565   75.18 -0.2252 -0.0542  0.1710  1050.6937  0.136488 -418.038732 -418.030390 -418.029446 -418.071196  32.033 -1709.092925 -1718.967407 -1728.450323 -1592.964227
74800    gdb_74801              CC1=CC2CC2(C)C1=O       2.68839    1.589150    1.145920   3.0393   82.44 -0.2336 -0.0440  0.1896  1120.4822  0.158672 -385.927445 -385.918643 -385.917699 -385.960684  33.122 -1936.467674 -1947.831862 -1958.500770 -1808.070547
74801    gdb_74802              CC1=CC2CC2(O)C1=O       2.72425    1.630080    1.155740   2.7027   75.38 -0.2439 -0.0561  0.1878  1068.3923  0.135041 -421.848496 -421.840103 -421.839158 -421.881240  31.842 -1750.593233 -1760.436339 -1769.918627 -1635.000427
74802    gdb_74803              CC1=CC2NC2(C)C1=O       2.74382    1.595910    1.145970   3.2854   78.72 -0.2297 -0.0512  0.1784  1102.1925  0.147043 -401.962907 -401.954207 -401.953263 -401.996060  32.454 -1810.116226 -1820.655240 -1830.731152 -1688.042508
74803    gdb_74804              CC1=CC2OC2(C)C1=O       2.78904    1.600500    1.143570   2.9561   74.43 -0.2400 -0.0649  0.1752  1086.2793  0.134201 -421.844320 -421.835669 -421.834725 -421.877486  31.863 -1747.972755 -1757.653964 -1767.136880 -1632.644759
74804    gdb_74805              CC1=CN2CC2(C)C1=O       2.71985    1.627580    1.166290   2.4282   79.38 -0.2369 -0.0460  0.1909  1089.8192  0.146958 -401.968458 -401.959769 -401.958825 -402.001706  32.202 -1813.599529 -1824.145445 -1834.221357 -1691.585424
74805    gdb_74806              NC1=NC2CC2(O)C1=O       2.76526    1.707280    1.190530   1.1641   68.31 -0.2318 -0.0649  0.1669  1000.5644  0.112543 -453.957364 -453.949246 -453.948302 -453.989689  30.992 -1521.700540 -1529.937851 -1538.234775 -1418.599556
74806    gdb_74807               CC1=CC2CC2(C)CC1       3.33949    1.195950    1.031690   0.3086   92.70 -0.2113  0.0285  0.2398  1288.3553  0.206651 -351.176672 -351.167746 -351.166802 -351.209526  35.757 -2228.850472 -2243.691687 -2256.732580 -2073.725855
74807    gdb_74808               CC1=CC2CC2(C)OC1       3.42829    1.259210    1.077780   0.9333   85.71 -0.2127  0.0214  0.2341  1218.3334  0.182250 -387.091787 -387.083045 -387.082101 -387.124556  34.447 -2039.251138 -2052.430082 -2064.284982 -1897.188120
74808    gdb_74809               CC1=CC2CC2(O)CC1       3.41487    1.202280    1.032310   1.3573   85.16 -0.2109  0.0242  0.2351  1236.1813  0.183040 -387.100696 -387.092090 -387.091146 -387.133244  34.583 -2044.841615 -2058.105901 -2069.960801 -1902.639918
74809    gdb_74810               CC1=CC2NC2(C)CC1       3.45346    1.204900    1.039290   1.2683   89.21 -0.2144  0.0221  0.2364  1263.6401  0.195295 -367.220610 -367.211833 -367.210889 -367.253353  34.942 -2107.817791 -2121.863325 -2134.311221 -1959.000894
74810    gdb_74811               CC1=CC2OC2(C)CC1       3.55405    1.211710    1.039900   1.8240   85.15 -0.2268  0.0089  0.2356  1244.1838  0.182419 -387.107187 -387.098435 -387.097491 -387.139992  34.332 -2048.914776 -2062.087445 -2073.942345 -1906.874349
74811    gdb_74812               CC1=NC2CC2(C)CO1       3.57958    1.286320    1.103390   1.7356   81.07 -0.2248  0.0242  0.2489  1178.6195  0.171119 -403.165102 -403.156421 -403.155477 -403.197999  33.333 -1936.652789 -1948.980831 -1960.242735 -1801.047466
74812    gdb_74813               CC1=NC2CC2(O)CO1       3.65643    1.294670    1.105830   1.3858   73.62 -0.2238  0.0190  0.2428  1126.8888  0.147412 -439.087261 -439.078898 -439.077954 -439.119837  32.183 -1751.473628 -1762.223485 -1772.299397 -1628.781813
74813    gdb_74814               NC1=NC2CC2(O)CO1       3.67426    1.318700    1.123400   1.4463   69.99 -0.2082  0.0444  0.2526  1084.5697  0.137073 -455.144376 -455.136337 -455.135393 -455.176452  31.751 -1638.709633 -1648.773622 -1658.256538 -1522.081438
74814    gdb_74815              CC1=CC2CC2(C1)C#C       3.54178    1.164310    0.994310   0.9869   89.30 -0.2224  0.0179  0.2403  1246.4832  0.158418 -348.730643 -348.722097 -348.721152 -348.763356  33.683 -1949.648500 -1961.173958 -1971.842238 -1821.177328
74815    gdb_74816              CC1=CC2CC2(C1)C#N       3.55957    1.169110    0.998480   4.5329   83.43 -0.2425  0.0019  0.2444  1217.7222  0.148397 -364.839135 -364.830998 -364.830054 -364.871643  31.397 -1869.124035 -1880.016964 -1890.092876 -1746.901597
74816    gdb_74817              CC1=CC2NC2(C1)C#C       3.71111    1.161340    0.995050   1.0081   86.02 -0.2239  0.0106  0.2344  1227.7299  0.147052 -364.770136 -364.761753 -364.760808 -364.802732  32.814 -1825.826542 -1836.565103 -1846.640388 -1703.659325
74817    gdb_74818              CC1=CC2NC2(C1)C#N       3.72328    1.166540    1.000320   3.5311   80.28 -0.2478 -0.0064  0.2414  1198.7313  0.136863 -380.876499 -380.868499 -380.867555 -380.908909  30.624 -1743.966110 -1754.055827 -1763.538743 -1628.059550
74818    gdb_74819              CC1=CC2OC2(C1)C#C       3.80352    1.162880    0.994150   2.1520   81.59 -0.2385 -0.0019  0.2367  1212.2968  0.134131 -384.651766 -384.643467 -384.642523 -384.684341  32.118 -1763.819240 -1773.721959 -1783.204875 -1648.376409
74819    gdb_74820              CC1=CC2OC2(C1)C#N       3.82110    1.166940    0.998620   4.7251   75.94 -0.2600 -0.0199  0.2401  1184.0697  0.123856 -400.756766 -400.748825 -400.747880 -400.789174  30.021 -1681.103514 -1690.341701 -1699.230994 -1571.933263
74820    gdb_74821              CC1=NC2CC2(N1)C#N       3.53438    1.261810    1.052890   3.2251   76.30 -0.2428 -0.0039  0.2390  1137.5248  0.124957 -396.948459 -396.940365 -396.939421 -396.980997  30.506 -1640.517486 -1649.659038 -1658.548958 -1531.068622
74821    gdb_74822              CC1=NC2CC2(O1)C#C       3.54346    1.296560    1.076390   0.7796   77.51 -0.2410  0.0097  0.2508  1130.2200  0.122950 -400.720989 -400.712881 -400.711937 -400.753482  31.022 -1658.653124 -1667.786518 -1676.676438 -1549.536212
74822    gdb_74823              CC1=NC2CC2(O1)C#N       3.55652    1.302940    1.081210   3.4413   71.94 -0.2696 -0.0105  0.2592  1102.8653  0.112680 -416.825162 -416.817427 -416.816483 -416.857477  28.884 -1575.418448 -1583.896722 -1592.193646 -1472.567213
74823    gdb_74824              NC1=NC2CC2(N1)C#N       3.58161    1.282640    1.067440   4.2082   72.78 -0.2364  0.0069  0.2433  1095.9575  0.114897 -413.003391 -412.995807 -412.994863 -413.035229  29.639 -1526.383640 -1534.956040 -1543.252964 -1422.872892
74824    gdb_74825              NC1=NC2CC2(O1)C#C       3.60416    1.314850    1.091320   1.2014   74.16 -0.2249  0.0223  0.2472  1090.0413  0.112546 -416.776672 -416.768917 -416.767973 -416.808582  30.599 -1544.990536 -1553.456260 -1561.753184 -1441.885160
74825    gdb_74826              NC1=NC2CC2(O1)C#N       3.61339    1.322860    1.097140   3.7145   68.69 -0.2449  0.0016  0.2465  1062.1640  0.102263 -432.881416 -432.874029 -432.873085 -432.913147  28.491 -1462.114168 -1469.921635 -1477.625563 -1365.273841
74826    gdb_74827              CC1=CC2CC2(C1)C=O       4.04402    1.096910    0.974200   3.1956   83.38 -0.2335 -0.0214  0.2121  1252.7715  0.158778 -385.913175 -385.904758 -385.903814 -385.946021  32.196 -1927.513120 -1939.118899 -1949.787807 -1798.869383
74827    gdb_74828              CC1=CC2NC2(C1)C=O       4.28556    1.099840    0.975420   2.8616   80.29 -0.2385 -0.0337  0.2048  1232.1057  0.147519 -401.953807 -401.945601 -401.944657 -401.986406  31.268 -1804.405895 -1815.254898 -1825.330810 -1681.984536
74828    gdb_74829              CC1=CC2OC2(C1)C=O       4.34102    1.097510    0.970230   4.2651   75.98 -0.2477 -0.0385  0.2092  1222.8358  0.134116 -421.829255 -421.820961 -421.820017 -421.862208  30.873 -1738.519332 -1748.424562 -1757.907478 -1623.057676
74829    gdb_74830              CC1=NC2CC2(O1)C=O       4.06514    1.209990    1.049610   2.5767   71.96 -0.2525 -0.0355  0.2170  1137.8683  0.123170 -437.904824 -437.896802 -437.895858 -437.937450  29.759 -1637.335388 -1646.522120 -1655.412040 -1528.045911
74830    gdb_74831              NC1=NC2CC2(O1)C=O       4.12409    1.228430    1.063840   3.5085   68.97 -0.2354 -0.0303  0.2051  1095.8976  0.112772 -453.960828 -453.953167 -453.952223 -453.992839  29.354 -1523.874231 -1532.398313 -1540.695237 -1420.576210
74831    gdb_74832              CC1=CC2CC2C(=O)C1       2.38966    1.594810    1.068590   3.1197   82.41 -0.2230 -0.0106  0.2124  1157.7904  0.159877 -385.922840 -385.914694 -385.913749 -385.955516  31.752 -1933.577995 -1945.353829 -1956.022109 -1804.827581
74832    gdb_74833              CC1=CC2CC2C(=O)N1       2.42242    1.690690    1.086950   3.3364   79.56 -0.2065  0.0046  0.2111  1119.4878  0.149553 -401.999348 -401.991458 -401.990514 -402.031579  30.949 -1832.983282 -1844.030578 -1854.106490 -1710.331000
74833    gdb_74834              CC1=CC2CN2C(=O)C1       2.63717    1.606500    1.119290   3.6378   79.19 -0.2335  0.0033  0.2368  1105.2928  0.148561 -401.970318 -401.962425 -401.961481 -402.002663  30.502 -1814.766696 -1825.812109 -1835.888021 -1692.185950
74834    gdb_74835              CC1=CC2CN2C(=O)N1       2.64081    1.674410    1.100180   4.2589   76.09 -0.2138 -0.0038  0.2100  1088.8247  0.137360 -418.036803 -418.028895 -418.027951 -418.069362  30.211 -1707.882460 -1718.029281 -1727.512197 -1591.813375
74835    gdb_74836              CC1=CC2NC2C(=O)C1       2.42091    1.620910    1.093390   2.8646   78.76 -0.2255 -0.0182  0.2072  1125.4279  0.148451 -401.961001 -401.953029 -401.952085 -401.993460  30.928 -1808.920194 -1819.916035 -1829.991947 -1686.410985
74836    gdb_74837              CC1=CC2NC2C(=O)N1       2.46319    1.704360    1.092670   3.2381   76.21 -0.2129 -0.0060  0.2070  1097.3647  0.138060 -418.036644 -418.028895 -418.027951 -418.068781  30.133 -1707.782686 -1718.029281 -1727.512197 -1591.448793
74837    gdb_74838              CC1=CC2OC2C(=O)C1       2.45732    1.628930    1.102870   2.8202   74.83 -0.2398 -0.0325  0.2073  1102.8503  0.135640 -421.842898 -421.835020 -421.834076 -421.875307  30.170 -1747.080437 -1757.246711 -1766.729627 -1631.277416
74838    gdb_74839              CC1=CC2OC2C(=O)N1       2.49922    1.714720    1.101820   3.8993   72.43 -0.2252 -0.0188  0.2063  1074.8021  0.125242 -437.919610 -437.911958 -437.911013 -437.951713  29.359 -1646.613736 -1656.032647 -1664.921939 -1536.996072
74839    gdb_74840              CC1=NC2CC2C(=O)N1       2.49065    1.731860    1.118800   1.9599   75.28 -0.2361 -0.0085  0.2276  1079.6976  0.137810 -418.060287 -418.052546 -418.051601 -418.092478  29.893 -1722.618882 -1732.870496 -1742.352785 -1606.318874
74840    gdb_74841              CC1=NC2CC2C(=O)O1       2.48495    1.801790    1.148920   2.4871   71.25 -0.2577 -0.0146  0.2432  1047.6635  0.124774 -437.931945 -437.924304 -437.923360 -437.964168  28.977 -1654.354060 -1663.779873 -1672.669793 -1544.811696
74841    gdb_74842              NC1=NC2CC2C(=O)N1       2.51867    1.764330    1.132370   2.4048   71.95 -0.2252  0.0014  0.2266  1042.1030  0.127325 -434.115759 -434.108320 -434.107376 -434.147488  29.455 -1608.823889 -1618.375831 -1627.265751 -1498.611346
74842    gdb_74843               CC1=CC2CC2C1(C)C       2.17922    1.675950    1.313430   0.2128   90.89 -0.2162  0.0294  0.2455  1133.6429  0.205307 -351.168625 -351.159359 -351.158415 -351.201638  36.939 -2223.800907 -2238.428769 -2251.469662 -2068.776064
74843    gdb_74844               CC1=CC2CC2C1(C)O       2.22798    1.704940    1.316850   1.3342   83.92 -0.2229  0.0221  0.2450  1091.4887  0.181385 -387.095677 -387.086542 -387.085598 -387.128657  35.947 -2041.692148 -2054.624481 -2066.479381 -1899.761535
74844    gdb_74845               CC1=CC2NC2C1(C)C       2.19790    1.702360    1.324030   1.3054   87.40 -0.2223  0.0218  0.2442  1108.7612  0.193889 -367.208504 -367.199347 -367.198403 -367.241488  36.145 -2100.221167 -2114.028248 -2126.476144 -1951.555500
74845    gdb_74846               CC1=CC2NC2C1(C)O       2.25095    1.730490    1.326700   0.3929   80.37 -0.2279  0.0158  0.2437  1066.6692  0.169925 -403.135331 -403.126260 -403.125316 -403.168371  35.189 -1917.971218 -1930.054532 -1941.316436 -1782.455630
74846    gdb_74847               CC1=CC2OC2C1(C)C       2.20657    1.721230    1.333720   1.9798   83.08 -0.2342  0.0082  0.2424  1086.8114  0.181106 -387.092746 -387.083656 -387.082712 -387.125740  35.426 -2039.852919 -2052.813490 -2064.668390 -1897.931091
74847    gdb_74848               CC1=CC2OC2C1(C)O       2.26212    1.749250    1.335980   2.0523   76.04 -0.2371  0.0021  0.2391  1044.8679  0.157171 -423.018295 -423.009304 -423.008359 -423.051324  34.459 -1856.801014 -1868.045975 -1878.714255 -1728.016086
74848    gdb_74849               CC1=CC2CC2C11CC1       2.38590    1.786860    1.217890   0.2617   89.06 -0.2074  0.0271  0.2345  1100.8422  0.183464 -349.947640 -349.939517 -349.938572 -349.979806  33.058 -2085.473451 -2099.041450 -2110.895723 -1943.288069
74849    gdb_74850               CC1=CC2CC2C11CN1       2.42864    1.793260    1.224820   1.4986   85.73 -0.2168  0.0160  0.2328  1077.7063  0.172223 -365.990500 -365.982498 -365.981553 -366.022663  32.120 -1963.764315 -1976.519063 -1987.780340 -1827.954425
74850    gdb_74851               CC1=CC2CC2C11CO1       2.46783    1.799160    1.227450   1.7287   81.69 -0.2279  0.0094  0.2372  1059.8824  0.159442 -385.874300 -385.866386 -385.865442 -385.906384  31.406 -1903.118708 -1915.040124 -1925.709032 -1773.996808
74851    gdb_74852               CC1=CC2NC2C11CC1       2.40276    1.812130    1.224180   1.3525   85.54 -0.2155  0.0199  0.2354  1078.1848  0.172022 -365.985836 -365.977833 -365.976889 -366.017956  32.255 -1960.837613 -1973.591734 -1984.853638 -1825.000740
74852    gdb_74853               CC1=CC2NC2C11CN1       2.44522    1.818940    1.230840   0.9235   82.13 -0.2245  0.0091  0.2335  1055.1743  0.160798 -382.028214 -382.020328 -382.019384 -382.060338  31.314 -1838.826018 -1850.764377 -1861.433285 -1709.369029
74853    gdb_74854               CC1=CC2NC2C11CO1       2.48374    1.825610    1.233050   1.0339   78.11 -0.2343  0.0024  0.2367  1037.4428  0.147976 -401.911293 -401.903491 -401.902547 -401.943340  30.618 -1777.727977 -1788.830494 -1798.906406 -1654.960234
74854    gdb_74855               CC1=CC2OC2C11CC1       2.41331    1.829300    1.230830   2.1114   81.26 -0.2273  0.0067  0.2340  1057.1063  0.159311 -385.870308 -385.862391 -385.861447 -385.902421  31.484 -1900.613692 -1912.533225 -1923.202133 -1771.509990
74855    gdb_74856               CC1=CC2OC2C11CN1       2.45725    1.835730    1.236870   2.4076   77.85 -0.2329 -0.0044  0.2286  1034.3982  0.148007 -401.911375 -401.903567 -401.902623 -401.943495  30.585 -1777.779433 -1788.878184 -1798.954096 -1655.057498
74856    gdb_74857               CC1=CC2OC2C11CO1       2.49490    1.843600    1.239010   1.0922   73.82 -0.2439 -0.0116  0.2324  1016.6814  0.135219 -421.793556 -421.785842 -421.784898 -421.825580  29.876 -1716.117888 -1726.387073 -1735.869989 -1600.073276
74857    gdb_74858                CC1=CC2CC2C1C#C       2.26701    1.737220    1.124190   0.5601   86.68 -0.2238  0.0199  0.2436  1123.2349  0.158798 -348.723663 -348.715196 -348.714252 -348.756434  33.192 -1945.268487 -1956.843518 -1967.512426 -1816.833710
74858    gdb_74859                CC1=CC2CC2C1C#N       2.27626    1.756370    1.133370   3.9719   81.40 -0.2411  0.0026  0.2438  1095.7234  0.148622 -364.832779 -364.824689 -364.823745 -364.865373  31.040 -1865.135588 -1876.058010 -1886.133922 -1742.967116
74859    gdb_74860                CC1=CC2CN2C1C#C       2.25925    1.840320    1.156120   1.6667   83.12 -0.2204  0.0110  0.2314  1083.1939  0.146987 -364.758892 -364.750576 -364.749632 -364.791511  32.261 -1818.770831 -1829.551435 -1839.627347 -1696.618046
74860    gdb_74861                CC1=CC2CN2C1C#N       2.26625    1.862760    1.165810   3.9863   77.87 -0.2390 -0.0070  0.2320  1056.3934  0.136670 -380.866153 -380.858181 -380.857236 -380.898635  30.208 -1737.473902 -1747.581190 -1757.063478 -1621.612523
74861    gdb_74862                CC1=CC2NC2C1C#C       2.29376    1.752430    1.127200   1.7239   83.37 -0.2281  0.0131  0.2412  1103.4889  0.147331 -364.761071 -364.752735 -364.751790 -364.793763  32.389 -1820.138173 -1830.906227 -1840.981512 -1698.031196
74862    gdb_74863                CC1=CC2NC2C1C#N       2.29564    1.779720    1.138160   4.9477   78.10 -0.2467 -0.0041  0.2426  1074.9731  0.137124 -380.869953 -380.861990 -380.861045 -380.902475  30.251 -1739.858436 -1749.971371 -1759.453660 -1624.022157
74863    gdb_74864                CC1=CC2OC2C1C#C       2.30987    1.771560    1.136540   2.1207   79.14 -0.2427 -0.0009  0.2418  1081.0170  0.134525 -384.644563 -384.636305 -384.635361 -384.677270  31.644 -1759.299293 -1769.227740 -1778.710656 -1643.939293
74864    gdb_74865                CC1=CC2OC2C1C#N       2.31721    1.793800    1.146020   4.9681   73.95 -0.2605 -0.0188  0.2417  1053.7454  0.124296 -400.752086 -400.744199 -400.743255 -400.784616  29.522 -1678.166771 -1687.438844 -1696.328764 -1569.073077
74865    gdb_74866                CC1=CC2CC2C1C=O       2.42862    1.563700    1.062730   2.6818   82.00 -0.2321 -0.0232  0.2089  1151.1002  0.158864 -385.902495 -385.893998 -385.893054 -385.936192  32.002 -1920.811324 -1932.366902 -1943.035810 -1792.701597
74866    gdb_74867                CC1=CC2CC2N1C=O       2.89239    1.527000    1.084670   3.1778   81.19 -0.2078 -0.0042  0.2036  1112.5503  0.148301 -401.975734 -401.967708 -401.966764 -402.008249  30.896 -1818.165284 -1829.127239 -1839.203151 -1695.691215
74867    gdb_74868                CC1=CC2CN2C1C=O       2.53721    1.663060    1.124590   2.1040   77.86 -0.2235 -0.0328  0.1907  1087.4012  0.146826 -401.938208 -401.929887 -401.928942 -401.971493  31.107 -1794.617382 -1805.394221 -1815.469506 -1672.626495
74868    gdb_74869                CC1=CC2NC2C1C=O       2.46135    1.609410    1.085710   3.3834   78.54 -0.2331 -0.0236  0.2096  1115.7955  0.147465 -401.942404 -401.934052 -401.933108 -401.975890  31.175 -1797.250409 -1808.007796 -1818.083708 -1675.385652
74869    gdb_74870                CC1=CC2OC2C1C=O       2.46688    1.630700    1.094340   2.8850   74.28 -0.2430 -0.0333  0.2097  1092.9563  0.134614 -421.825111 -421.816836 -421.815892 -421.858542  30.476 -1735.918935 -1745.836087 -1755.319003 -1620.757228
74870    gdb_74871                CC1=NC2CC2N1C=O       2.94793    1.562280    1.108530   2.6854   76.11 -0.2384 -0.0224  0.2160  1078.0225  0.136625 -418.037378 -418.029478 -418.028534 -418.069829  29.865 -1708.243278 -1718.395118 -1727.878034 -1592.106422
74871    gdb_74872                NC1=NC2CC2N1C=O       3.11316    1.569520    1.128810   1.8253   72.73 -0.2200 -0.0147  0.2053  1041.4408  0.126260 -434.098373 -434.090878 -434.089934 -434.130195  29.303 -1597.914018 -1607.430819 -1616.320739 -1487.759833
74872    gdb_74873               CC1=CC2CC2C2CC12       2.64478    1.664380    1.190850   0.3716   88.51 -0.2144  0.0295  0.2439  1111.1313  0.184853 -349.952007 -349.944217 -349.943273 -349.983857  32.078 -2088.213783 -2101.990743 -2113.845643 -1945.830108
74873    gdb_74874               CC1=CC2CC2C2NC12       2.73285    1.674560    1.206810   1.4766   85.23 -0.2187  0.0227  0.2414  1084.7870  0.173534 -365.994775 -365.987145 -365.986200 -366.026505  31.165 -1966.446916 -1979.435097 -1990.696374 -1830.365314
74874    gdb_74875               CC1=CC2CC2C2OC12       2.79920    1.680650    1.219040   1.7322   81.21 -0.2282  0.0091  0.2373  1062.5331  0.160782 -385.879721 -385.872179 -385.871235 -385.911419  30.411 -1906.520434 -1918.675283 -1929.344191 -1777.156316
74875    gdb_74876               CC1=CC2NC2C2CC12       2.70862    1.684140    1.206440   1.3307   85.11 -0.2198  0.0216  0.2414  1082.9328  0.173535 -365.995130 -365.987514 -365.986570 -366.026838  31.162 -1966.669682 -1979.666648 -1990.928552 -1830.574275
74876    gdb_74877               CC1=CC2NC2C2NC12       2.75087    1.694540    1.208700   2.4892   81.88 -0.2263  0.0147  0.2410  1065.0500  0.161915 -382.029607 -382.022082 -382.021138 -382.061311  30.379 -1839.700138 -1851.865028 -1862.533936 -1709.979595
74877    gdb_74878               CC1=CC2NC2C2OC12       2.81921    1.700500    1.220770   2.9520   77.84 -0.2361  0.0016  0.2377  1043.0290  0.149126 -401.913956 -401.906517 -401.905573 -401.945629  29.624 -1779.399033 -1790.729336 -1800.805248 -1656.396602
74878    gdb_74879               CC1=CC2OC2C2CC12       2.74649    1.699510    1.218000   2.0355   80.97 -0.2307  0.0072  0.2379  1058.8852  0.160777 -385.880513 -385.872992 -385.872047 -385.912183  30.400 -1907.017421 -1919.185448 -1929.853729 -1777.635733
74879    gdb_74880               CC1=CC2OC2C2NC12       2.78853    1.710460    1.219870   3.2297   77.69 -0.2383  0.0007  0.2390  1041.2811  0.149114 -401.914354 -401.906918 -401.905974 -401.946028  29.620 -1779.648782 -1790.980967 -1801.056879 -1656.646978
74880    gdb_74881               CC1=CC2OC2C2OC12       2.85695    1.716780    1.231720   3.2445   73.74 -0.2487 -0.0126  0.2361  1019.7370  0.136255 -421.797401 -421.790049 -421.789105 -421.829045  28.888 -1718.530660 -1729.027003 -1738.509919 -1602.247595
74881    gdb_74882                CC1=CC2CC2C=CC1       2.68481    1.490510    1.110730   0.2022   90.19 -0.2108  0.0178  0.2286  1174.4740  0.184287 -349.953095 -349.944759 -349.943815 -349.986038  33.093 -2088.896512 -2102.330853 -2114.185753 -1947.198705
74882    gdb_74883                CC1=CC2NC2C=CC1       2.76607    1.532620    1.165590   1.1304   86.47 -0.2117  0.0143  0.2260  1123.2075  0.173073 -365.996284 -365.988320 -365.987376 -366.028329  32.115 -1967.393827 -1980.172420 -1991.434324 -1831.509891
74883    gdb_74884                CC1=CC2OC2C=CC1       2.81237    1.552670    1.182750   1.6684   82.71 -0.2252  0.0015  0.2268  1095.4925  0.160352 -385.882395 -385.874567 -385.873623 -385.914331  31.260 -1908.198393 -1920.173775 -1930.842683 -1778.983622
74884    gdb_74885                CC1=CC2CC2CC1=O       2.72715    1.554070    1.112020   3.3125   83.35 -0.2338 -0.0444  0.1894  1124.7834  0.160267 -385.925628 -385.917497 -385.916553 -385.958279  31.560 -1935.327490 -1947.112736 -1957.781644 -1806.561388
74885    gdb_74886                CC1=CC2CC2NC1=O       2.86205    1.572700    1.108810   3.7676   79.50 -0.2331 -0.0255  0.2076  1101.9819  0.149350 -401.991641 -401.983657 -401.982713 -402.024055  31.046 -1828.147070 -1839.135380 -1849.211292 -1705.609623
74886    gdb_74887                CC1=CC2CC2OC1=N       2.83238    1.621470    1.131960   3.1181   81.51 -0.2334 -0.0269  0.2065  1089.7234  0.148848 -401.962262 -401.954389 -401.953444 -401.994617  30.735 -1809.711483 -1820.769447 -1830.844731 -1687.137013
74887    gdb_74888                CC1=CC2CC2OC1=O       2.87049    1.622180    1.136700   4.4458   75.80 -0.2516 -0.0412  0.2104  1069.8465  0.136540 -421.863106 -421.855342 -421.854398 -421.895373  29.860 -1759.761139 -1769.998949 -1779.481865 -1643.869012
74888    gdb_74889                CC1=CC2CN2CC1=O       2.79910    1.579820    1.129490   2.8154   80.28 -0.2202 -0.0537  0.1666  1092.8300  0.148354 -401.957993 -401.949967 -401.949023 -401.990575  30.715 -1807.032647 -1817.994602 -1828.070514 -1684.600621
74889    gdb_74890                CC1=CC2NC2CC1=O       2.76094    1.576010    1.121700   4.1255   79.69 -0.2369 -0.0473  0.1896  1099.8652  0.148829 -401.965443 -401.957452 -401.956507 -401.998028  30.729 -1811.707589 -1822.691507 -1832.766791 -1689.277446
74890    gdb_74891                CC1=CC2OC2CC1=O       2.78273    1.588560    1.125490   3.2496   75.51 -0.2463 -0.0597  0.1865  1078.9188  0.135938 -421.848260 -421.840336 -421.839392 -421.880862  30.026 -1750.445141 -1760.582549 -1770.065465 -1634.763229
74891    gdb_74892                CC1=CN2CC2CC1=O       2.90851    1.520770    1.067360   3.1264   81.40 -0.2260 -0.0447  0.1813  1124.5934  0.148379 -401.960600 -401.952452 -401.951507 -401.993733  30.751 -1808.668563 -1819.553962 -1829.629246 -1686.582295
74892    gdb_74893                NC1=NC2CC2CC1=O       2.78256    1.654740    1.166910   0.9940   75.95 -0.2186 -0.0594  0.1592  1045.1220  0.137861 -418.033112 -418.025470 -418.024526 -418.065080  30.387 -1705.566324 -1715.880062 -1725.362978 -1589.126382
74893    gdb_74894                NC1=NC2CC2NC1=O       2.94040    1.671640    1.159460   1.8729   72.36 -0.2199 -0.0280  0.1919  1023.4789  0.127034 -434.103369 -434.095822 -434.094878 -434.135145  29.934 -1601.049053 -1610.533224 -1619.423144 -1490.866003
74894    gdb_74895                NC1=NC2CC2OC1=N       2.90808    1.699830    1.160370   2.4659   73.50 -0.2323 -0.0417  0.1907  1025.2205  0.126658 -434.061987 -434.054548 -434.053604 -434.093997  29.319 -1575.081475 -1584.633417 -1593.523337 -1465.045262
74895    gdb_74896                NC1=NC2CC2OC1=O       2.93748    1.726130    1.187630   1.9907   68.62 -0.2303 -0.0476  0.1827   993.3863  0.114164 -453.972202 -453.964847 -453.963903 -454.003908  28.780 -1531.011518 -1539.727618 -1548.024542 -1427.522107
74896    gdb_74897                CC1=CC2CC2CC=C1       2.72258    1.483750    1.117730   0.3577   91.84 -0.2013 -0.0143  0.1870  1172.4687  0.184536 -349.961380 -349.953140 -349.952196 -349.993902  32.868 -2094.095424 -2107.590005 -2119.444905 -1952.133436
74897    gdb_74898                CC1=CC2NC2CC=C1       2.74735    1.484440    1.055600   1.3902   88.00 -0.2172 -0.0163  0.2009  1179.0261  0.173003 -366.002667 -365.994620 -365.993676 -366.034915  32.062 -1971.399217 -1984.125727 -1995.387631 -1835.642665
74898    gdb_74899                CC1=CC2OC2CC=C1       2.82426    1.516740    1.143130   1.7523   84.35 -0.2154 -0.0256  0.1897  1120.6696  0.160198 -385.886337 -385.878326 -385.877382 -385.918706  31.290 -1910.672034 -1922.532581 -1933.201489 -1781.728974
74899    gdb_74900                 CC1=CC2CC2CCC1       2.50721    1.462790    1.127400   0.3414   91.57 -0.2080  0.0248  0.2328  1207.3966  0.208262 -351.155778 -351.147165 -351.146221 -351.188638  34.498 -2215.739299 -2230.776925 -2243.817817 -2060.618447
74900    gdb_74901                 CC1=CC2CC2COC1       2.72444    1.461700    1.072980   1.0620   86.48 -0.2198  0.0234  0.2432  1190.9543  0.184110 -387.083309 -387.074990 -387.074045 -387.116057  32.760 -2033.931117 -2047.375497 -2059.229769 -1891.854921
74901    gdb_74902                 CC1=CC2CC2OCC1       2.66727    1.508500    1.111020   1.2564   85.17 -0.2256  0.0229  0.2485  1166.0997  0.183653 -387.081756 -387.073483 -387.072539 -387.114154  32.954 -2032.956595 -2046.429841 -2058.284741 -1890.660772
74902    gdb_74903                 CC1=CC2NC2CCC1       2.54157    1.480680    1.082340   1.5376   87.93 -0.2278  0.0212  0.2490  1200.2403  0.196665 -367.204973 -367.196588 -367.195644 -367.237464  33.641 -2098.005433 -2112.296950 -2124.744846 -1949.030404
74903    gdb_74904                 CC1=CC2NC2COC1       2.74393    1.471160    1.062130   2.3175   83.04 -0.2307  0.0139  0.2446  1177.9609  0.172495 -403.121114 -403.112870 -403.111926 -403.154031  31.971 -1909.049923 -1921.652186 -1932.914090 -1773.457151
74904    gdb_74905                 CC1=CC2OC2CCC1       2.55408    1.488710    1.085510   2.3385   83.55 -0.2394  0.0124  0.2519  1179.1613  0.183840 -387.088023 -387.079703 -387.078759 -387.120531  32.938 -2036.889194 -2050.332947 -2062.187847 -1894.662397
74905    gdb_74906                 CC1=CC2OC2COC1       2.64073    1.543650    1.118260   1.7909   76.58 -0.2457 -0.0039  0.2418  1118.6301  0.159845 -422.999604 -422.991498 -422.990553 -423.031999  31.383 -1845.072243 -1856.872550 -1867.540830 -1715.889475
74906    gdb_74907                 CC1=NC2CC2CCO1       2.67822    1.538780    1.084260   1.8351   81.71 -0.2175  0.0328  0.2503  1158.6260  0.172181 -403.150163 -403.141806 -403.140862 -403.183198  32.227 -1927.278432 -1939.809787 -1951.071691 -1791.759706
74907    gdb_74908                 CC1=NC2CC2OCO1       2.87113    1.576660    1.127600   1.2064   74.60 -0.2276  0.0220  0.2496  1093.8472  0.148315 -439.075449 -439.067463 -439.066519 -439.108039  30.497 -1744.061492 -1755.047919 -1765.123831 -1621.378462
74908    gdb_74909                 NC1=NC2CC2OCO1       2.89560    1.671270    1.201360   1.8228   70.79 -0.2220  0.0390  0.2610  1024.6766  0.137646 -455.130263 -455.122585 -455.121641 -455.162354  29.993 -1629.853599 -1640.144119 -1649.627035 -1513.234816
74909    gdb_74910             CC1=CC2CC3(C)C1N23       3.03210    1.524750    1.228680   1.8424   84.03 -0.2042  0.0125  0.2167  1100.8954  0.171610 -365.989062 -365.981010 -365.980065 -366.021154  32.028 -1962.861957 -1975.585330 -1986.846606 -1827.007514
74910    gdb_74911             CC1=CC2CC3(C)C2C13       2.87722    1.521800    1.220570   0.4596   88.15 -0.2074  0.0267  0.2341  1124.2526  0.183202 -349.942279 -349.934163 -349.933219 -349.974334  32.863 -2082.109375 -2095.681767 -2107.536667 -1939.854340
74911    gdb_74912             CC1=CC2CC3(O)C2C13       2.91779    1.544570    1.236900   1.1534   80.37 -0.2104  0.0230  0.2334  1069.5792  0.159734 -385.864979 -385.857261 -385.856317 -385.896627  31.581 -1897.269696 -1909.314104 -1919.983012 -1767.874203
74912    gdb_74913             CC1=CC2OC3(C)C2C13       3.03235    1.540000    1.269110   1.5622   81.09 -0.2168  0.0097  0.2265  1070.1259  0.158778 -385.861818 -385.853877 -385.852933 -385.893803  31.667 -1895.286140 -1907.190614 -1917.859522 -1766.102118
74913    gdb_74914             CC1=CC2CC3C(C1)C23       3.33787    1.461010    1.228640   0.2665   87.43 -0.2222  0.0287  0.2509  1102.3010  0.185052 -349.946362 -349.938806 -349.937862 -349.978001  31.156 -2084.671494 -2098.595291 -2110.450191 -1942.155415
74914    gdb_74915             CC1=CC2OC3C(C1)C23       3.47022    1.500150    1.263540   1.8133   79.91 -0.2165  0.0101  0.2265  1048.7827  0.160706 -385.863699 -385.856369 -385.855425 -385.895206  29.753 -1896.466485 -1908.754366 -1919.423274 -1766.982513
74915    gdb_74916             CC1=NC2CC3C(O1)C23       3.56120    1.600250    1.353050   1.6556   75.32 -0.2388  0.0253  0.2641   989.4535  0.149790 -401.938937 -401.931831 -401.930886 -401.970270  28.547 -1795.074836 -1806.614099 -1816.689383 -1671.859051
74916    gdb_74917             CC1=CC2CC3C(C2)C13       2.92628    1.649280    1.461290   0.4076   86.67 -0.2132  0.0336  0.2468  1019.8312  0.186337 -349.984704 -349.977589 -349.976644 -350.015723  30.308 -2108.731444 -2122.931973 -2134.786246 -1965.826310
74917    gdb_74918             CC1=CC2CC3C(O2)C13       3.07216    1.672080    1.486770   1.4613   79.21 -0.2215  0.0217  0.2432   975.2598  0.162019 -385.901783 -385.894879 -385.893935 -385.932709  28.965 -1920.364538 -1932.919738 -1943.588646 -1790.515983
74918    gdb_74919             CC1=CC2OC3C(O2)C13       3.23577    1.695270    1.511470   1.7866   71.73 -0.2311  0.0116  0.2428   931.5146  0.137708 -421.821658 -421.814986 -421.814042 -421.852479  27.520 -1733.752146 -1744.675195 -1754.158111 -1616.952641
74919    gdb_74920               CC1=CC2CC3C1C23C       2.76787    1.494350    1.325760   0.4370   88.10 -0.2089  0.0277  0.2366  1105.8106  0.183330 -349.943204 -349.935056 -349.934111 -349.975314  32.840 -2082.689821 -2096.242133 -2108.096405 -1940.469299
74920    gdb_74921               CC1=CC2CC3C1C23O       2.84081    1.499800    1.332610   1.0651   80.68 -0.2133  0.0248  0.2381  1057.0213  0.159783 -385.865566 -385.857782 -385.856837 -385.897292  31.646 -1897.638044 -1909.641036 -1920.309317 -1768.291497
74921    gdb_74922               CC1=CC2NC3C1C23O       2.81321    1.539310    1.348620   1.6672   77.04 -0.2091  0.0177  0.2268  1032.2453  0.148261 -401.893397 -401.885721 -401.884777 -401.925077  31.022 -1766.498076 -1777.679659 -1787.755571 -1643.500037
74922    gdb_74923               CC1=CC2OC3C1C23C       2.83851    1.524640    1.339940   1.8101   80.65 -0.2194  0.0086  0.2280  1063.2995  0.158900 -385.858531 -385.850548 -385.849604 -385.890600  31.627 -1893.223518 -1905.101636 -1915.770544 -1764.092206
74923    gdb_74924               CC1=CC2OC3C1C23O       2.87999    1.544470    1.350920   0.7907   73.48 -0.2248  0.0048  0.2296  1013.4234  0.135412 -421.779519 -421.771942 -421.770998 -421.811146  30.368 -1707.309544 -1717.664698 -1727.147614 -1591.015812
74924    gdb_74925               CC1=CC2CC3C2C13C       2.50830    1.868840    1.318970   0.3663   87.37 -0.2088  0.0272  0.2360  1053.8416  0.183247 -349.939753 -349.931702 -349.930758 -349.971639  32.831 -2080.524287 -2094.137468 -2105.992368 -1938.163203
74925    gdb_74926               CC1=CC2CC3C2C13O       2.58238    1.882130    1.336720   1.3130   80.00 -0.2128  0.0232  0.2360  1006.4529  0.159537 -385.862413 -385.854625 -385.853681 -385.894068  31.729 -1895.659508 -1907.659990 -1918.328898 -1766.268408
74926    gdb_74927               CC1=CC2CC3N2C13C       2.58069    1.888380    1.337300   1.7592   83.38 -0.2058  0.0134  0.2192  1028.5599  0.171691 -365.986945 -365.978991 -365.978047 -366.018801  31.972 -1961.533521 -1974.318389 -1985.580293 -1825.530985
74927    gdb_74928               CC1=CC2OC3C2C13C       2.55498    1.911300    1.339840   1.7532   79.99 -0.2174  0.0083  0.2257  1008.9350  0.158701 -385.855358 -385.847435 -385.846490 -385.887248  31.670 -1891.232432 -1903.148201 -1913.816481 -1761.988796
74928    gdb_74929               CC1=CC2OC3C2C13O       2.63073    1.921870    1.356580   1.0785   72.64 -0.2171  0.0035  0.2205   962.3475  0.135091 -421.776638 -421.769026 -421.768081 -421.808222  30.502 -1705.501691 -1715.834882 -1725.317170 -1589.180975
74929    gdb_74930               CC1=CC2CC3C1CN23       3.00115    1.727190    1.479640   1.6482   83.59 -0.2112  0.0161  0.2273   983.9538  0.173642 -365.969555 -365.962527 -365.961583 -366.000532  29.574 -1950.621139 -1963.987081 -1975.248985 -1814.067023
74930    gdb_74931               CC1=CC2CC3C2CC13       2.87836    1.722090    1.458880   0.2464   87.33 -0.2180  0.0281  0.2461  1010.4763  0.185334 -349.935200 -349.928064 -349.927120 -349.966224  30.381 -2077.667239 -2091.854590 -2103.709490 -1934.765242
74931    gdb_74932               CC1=CC2CC3C2OC13       2.96568    1.749990    1.486520   1.5136   79.77 -0.2287  0.0119  0.2406   968.9859  0.161201 -385.856907 -385.849959 -385.849015 -385.887876  28.984 -1892.204444 -1904.732033 -1915.400941 -1762.382872
74932    gdb_74933               CC1=CC2CN3C2CC13       2.95516    1.755210    1.492250   1.3672   83.52 -0.2119  0.0164  0.2283   979.5572  0.173653 -365.969218 -365.962180 -365.961236 -366.000199  29.591 -1950.409669 -1963.769335 -1975.031239 -1813.858063
74933    gdb_74934               CC1=CC2NC3C2OC13       3.00966    1.769150    1.497790   0.9055   76.18 -0.2232  0.0072  0.2303   946.4970  0.149654 -401.890897 -401.884059 -401.883115 -401.921814  28.350 -1764.929303 -1776.636739 -1786.712651 -1641.452475
74934    gdb_74935               CC1=CC2OC3C2CC13       2.95763    1.754210    1.481230   1.6923   79.65 -0.2283  0.0102  0.2385   967.4368  0.161250 -385.857612 -385.850689 -385.849745 -385.888554  28.956 -1892.646838 -1905.190115 -1915.859023 -1762.808323
74935    gdb_74936               CC1=CC2OC3C2NC13       3.01011    1.770460    1.498680   1.6055   76.28 -0.2275  0.0012  0.2286   943.3511  0.149979 -401.901183 -401.894391 -401.893447 -401.932061  28.175 -1771.383861 -1783.120162 -1793.196074 -1647.882560
74936    gdb_74937               CC1=CC2OC3C2OC13       3.04858    1.781990    1.507760   0.5564   72.39 -0.2388 -0.0044  0.2344   926.6602  0.137029 -421.778250 -421.771529 -421.770584 -421.809126  27.527 -1706.513236 -1717.405537 -1726.887825 -1589.748243
74937    gdb_74938               CC1=CC2CC3CC1C23       3.03216    1.651020    1.330050   0.2494   87.16 -0.2182  0.0281  0.2463  1046.7210  0.185157 -349.948633 -349.941291 -349.940347 -349.980001  30.525 -2086.096567 -2100.154651 -2112.009551 -1943.410433
74938    gdb_74939               CC1=CC2CC3OC1C23       3.15969    1.691950    1.371620   1.5580   79.82 -0.2260  0.0098  0.2357   996.6464  0.161168 -385.871629 -385.864521 -385.863576 -385.902865  29.012 -1901.442631 -1913.869820 -1924.538100 -1771.788604
74939    gdb_74940               CC1=CC2OC3CC1C23       3.14747    1.687460    1.366410   2.0376   79.56 -0.2270  0.0083  0.2353   995.4377  0.161159 -385.872101 -385.865018 -385.864073 -385.903302  29.004 -1901.738816 -1914.181692 -1924.849972 -1772.062826
74940    gdb_74941               CC1=CC2CC3CC2C13       3.27650    1.566130    1.403220   0.2924   87.17 -0.2182  0.0271  0.2453  1032.2860  0.186104 -349.955650 -349.948649 -349.947705 -349.986624  29.848 -2090.499798 -2104.771863 -2116.626763 -1947.566425
74941    gdb_74942               CC1=CC2CC3OC2C13       3.40791    1.568320    1.400070   1.8061   79.38 -0.2250  0.0155  0.2405   995.3033  0.161801 -385.876115 -385.869290 -385.868346 -385.907016  28.580 -1904.257637 -1916.862410 -1927.531318 -1774.393394
74942    gdb_74943               CC1=CC2OC3CC2C13       3.44879    1.592230    1.429560   1.5730   80.07 -0.2318  0.0143  0.2461   987.7074  0.161589 -385.876751 -385.869902 -385.868957 -385.907658  28.696 -1904.656732 -1917.246445 -1927.914726 -1774.796255
74943    gdb_74944                CC1=CC2CC=CC2C1       3.32099    1.302070    1.119160   0.2640   89.42 -0.2258  0.0309  0.2567  1184.7816  0.184807 -349.992593 -349.984658 -349.983713 -350.025044  31.578 -2113.681863 -2127.367834 -2139.222107 -1971.675321
74944    gdb_74945                CC1=CC2OC=NC2C1       3.56125    1.359270    1.159450   1.9283   77.22 -0.2439  0.0105  0.2544  1096.8176  0.149980 -401.988425 -401.980969 -401.980025 -402.020519  28.817 -1826.129001 -1837.448636 -1847.524548 -1703.390751
74945    gdb_74946                CC1=NC2CC=CC2O1       3.53425    1.417980    1.207420   1.1796   77.15 -0.2406  0.0095  0.2501  1073.9373  0.149808 -401.993037 -401.985536 -401.984592 -402.025172  28.939 -1829.023073 -1840.314470 -1850.390382 -1706.310550
74946    gdb_74947                NC1=NC2CC=CC2O1       3.57024    1.447610    1.223160   1.1544   73.71 -0.2196  0.0133  0.2329  1033.9910  0.139432 -418.048906 -418.041745 -418.040801 -418.080519  28.504 -1715.477202 -1726.092771 -1735.575687 -1598.814493
74947    gdb_74948               CC1=CC2CC(CO2)C1       2.94989    1.474030    1.304540   1.8626   83.01 -0.2282  0.0179  0.2461  1087.3295  0.185482 -387.116852 -387.109177 -387.108233 -387.148705  31.127 -2054.979651 -2068.828147 -2080.683047 -1912.341835
74948    gdb_74949               CC1=CC2CCC(C1)O2       2.96130    1.471340    1.302890   1.4937   83.15 -0.2302  0.0248  0.2550  1092.3136  0.185448 -387.121260 -387.113557 -387.112613 -387.153165  31.225 -2057.745711 -2071.576636 -2083.431536 -1915.140525
74949    gdb_74950               CC1=CC2CCC(C2)C1       2.81588    1.452230    1.281820   0.2310   90.43 -0.2235  0.0324  0.2558  1137.3612  0.209511 -351.196804 -351.188874 -351.187930 -351.228846  32.657 -2241.483483 -2256.949698 -2269.990590 -2085.849329
74950    gdb_74951               CC1=CC2COC(C1)O2       3.11794    1.502720    1.329500   1.4563   76.38 -0.2363  0.0158  0.2522  1041.6825  0.161340 -423.046852 -423.039418 -423.038474 -423.078531  29.651 -1874.720788 -1886.942781 -1897.611689 -1745.088724
74951    gdb_74952               CC1=CC2COC(C2)C1       2.95896    1.480880    1.308870   1.3962   83.71 -0.2281  0.0254  0.2535  1085.7503  0.185416 -387.119782 -387.112124 -387.111180 -387.151561  31.154 -2056.818252 -2070.677416 -2082.532316 -1914.134001
74952    gdb_74953               CC1=CC2OCC(C1)O2       3.09933    1.497270    1.328500   2.1469   75.56 -0.2346  0.0115  0.2461  1041.8921  0.161411 -423.044326 -423.036882 -423.035938 -423.076054  29.628 -1873.135700 -1885.351418 -1896.020326 -1743.534384
74953    gdb_74954               CC1=NC2CCC(C2)O1       2.99321    1.572850    1.394560   1.7402   78.70 -0.2368  0.0318  0.2686  1031.8928  0.174108 -403.192426 -403.184872 -403.183928 -403.224263  30.253 -1953.798845 -1966.834089 -1978.095993 -1817.528363
74954    gdb_74955               CC1=NC2COC(C2)O1       3.15332    1.607310    1.425820   1.3153   71.54 -0.2481  0.0213  0.2694   981.2510  0.150270 -439.119682 -439.112460 -439.111516 -439.151230  28.539 -1771.818097 -1783.283942 -1793.359854 -1648.481203
74955    gdb_74956               NC1=NC2COC(C2)O1       3.18635    1.644430    1.446190   0.2967   68.25 -0.2252  0.0485  0.2736   942.7247  0.139969 -455.177786 -455.170934 -455.169990 -455.208782  28.021 -1659.674709 -1670.483551 -1679.966467 -1542.368804
74956    gdb_74957               CC1=CC2CC1(C)CO2       2.37434    1.807680    1.405570   1.8665   82.58 -0.2290  0.0181  0.2471  1038.7054  0.183517 -387.102620 -387.094444 -387.093499 -387.134641  33.032 -2046.048943 -2059.583057 -2071.437329 -1903.516549
74957    gdb_74958               CC1=CC2CC1(O)CO2       2.43474    1.828220    1.430880   2.4466   75.43 -0.2331  0.0121  0.2452   990.1276  0.159872 -423.027458 -423.019514 -423.018570 -423.059346  31.893 -1862.550878 -1874.452842 -1885.121750 -1733.049964
74958    gdb_74959               CC1=CC2CCC1(C)C2       2.30333    1.769720    1.391100   0.3047   89.95 -0.2207  0.0320  0.2528  1084.8017  0.207734 -351.184536 -351.176160 -351.175216 -351.216641  34.441 -2233.785203 -2248.971548 -2262.012440 -2078.190581
74959    gdb_74960               CC1=CC2CCC1(C)O2       2.35768    1.820620    1.431310   1.6291   82.48 -0.2307  0.0231  0.2538  1038.1909  0.183416 -387.110052 -387.101807 -387.100863 -387.142174  33.178 -2050.712590 -2064.203406 -2076.058306 -1908.243574
74960    gdb_74961               CC1=CC2CCC1(O)C2       2.36095    1.787480    1.412770   1.4728   82.55 -0.2260  0.0280  0.2541  1036.8117  0.183892 -387.110239 -387.101982 -387.101037 -387.142354  33.456 -2050.829934 -2064.313220 -2076.167492 -1908.356525
74961    gdb_74962               CC1=CC2COC1(C)C2       2.35434    1.856650    1.429180   1.2214   83.21 -0.2288  0.0204  0.2491  1033.0460  0.183365 -387.106506 -387.098315 -387.097371 -387.138533  33.115 -2048.487443 -2062.012144 -2073.867044 -1905.958814
74962    gdb_74963               CC1=CC2COC1(C)O2       2.41130    1.916770    1.475130   1.4668   75.59 -0.2345  0.0118  0.2464   985.2841  0.159118 -423.034499 -423.026475 -423.025531 -423.066501  31.765 -1866.969169 -1878.820932 -1889.489840 -1737.539791
74963    gdb_74964               CC1=CC2OCC1(C)O2       2.42848    1.862290    1.448700   2.2609   75.02 -0.2340  0.0097  0.2437   992.4402  0.159254 -423.031121 -423.023094 -423.022150 -423.063157  31.678 -1864.849444 -1876.699324 -1887.368232 -1735.441400
74964    gdb_74965                CC1=CC2CCC1C2=O       2.45027    1.614520    1.425960   2.9153   80.72 -0.2336  0.0023  0.2360  1035.5459  0.161043 -385.927359 -385.919631 -385.918687 -385.959365  30.519 -1936.413708 -1948.451841 -1959.120749 -1807.242863
74965    gdb_74966                CC1=CC2CNC1C2=O       2.50331    1.626300    1.440010   1.8711   77.62 -0.2127 -0.0007  0.2119  1011.8880  0.149652 -401.961319 -401.953690 -401.952746 -401.993249  29.895 -1809.119742 -1820.330818 -1830.406730 -1686.278580
74966    gdb_74967                CC1=CC2COC1C2=O       2.51563    1.658740    1.449030   2.7379   74.19 -0.2275 -0.0106  0.2169   991.1323  0.136759 -421.840588 -421.833092 -421.832148 -421.872420  29.086 -1745.630892 -1756.036873 -1765.519789 -1629.465798
74967    gdb_74968                CC1=CC2NCC1C2=O       2.50891    1.629040    1.432920   2.0037   77.48 -0.2129 -0.0008  0.2121  1011.2754  0.149588 -401.961406 -401.953772 -401.952828 -401.993351  29.908 -1809.174335 -1820.382274 -1830.458186 -1686.342586
74968    gdb_74969                CC1=CC2OCC1C2=O       2.50713    1.664190    1.443930   3.0508   73.97 -0.2280 -0.0105  0.2175   989.5073  0.136684 -421.841062 -421.833562 -421.832618 -421.872907  29.100 -1745.928331 -1756.331803 -1765.814719 -1629.771395
74969    gdb_74970                NC1=NC2CNC1C2=O       2.56113    1.702700    1.503740   3.0589   70.17 -0.2164 -0.0149  0.2015   942.0166  0.127805 -434.076973 -434.069799 -434.068855 -434.108359  28.492 -1584.485325 -1594.203557 -1603.093477 -1474.057547
74970    gdb_74971                NC1=NC2COC1C2=O       2.56973    1.740020    1.513750   3.0993   66.90 -0.2268 -0.0252  0.2015   921.5233  0.114819 -453.954917 -453.947858 -453.946914 -453.986205  27.754 -1520.165025 -1529.066868 -1537.363792 -1416.413315
74971    gdb_74972                 CC1=CC2CCC1CC2       2.45494    1.536390    1.527810   0.2228   89.36 -0.2247  0.0358  0.2605  1081.2797  0.209797 -351.193854 -351.185886 -351.184942 -351.225850  32.703 -2239.632332 -2255.074701 -2268.115593 -2083.969312
74972    gdb_74973                 CC1=CC2CCC1CO2       2.58000    1.562920    1.551280   1.7418   82.48 -0.2302  0.0228  0.2530  1032.6481  0.185542 -387.112805 -387.105080 -387.104136 -387.144608  31.258 -2052.440122 -2066.257243 -2078.112143 -1909.770931
74973    gdb_74974                 CC1=CC2CCC1OC2       2.55223    1.577740    1.564940   1.4165   82.68 -0.2303  0.0233  0.2536  1031.2806  0.185571 -387.112618 -387.104886 -387.103942 -387.144423  31.267 -2052.322778 -2066.135506 -2077.990406 -1909.654842
74974    gdb_74975                 CC1=CC2COC1CO2       2.67945    1.606120    1.585080   1.4555   75.82 -0.2411  0.0086  0.2497   984.3755  0.161229 -423.028451 -423.020951 -423.020007 -423.060085  29.862 -1863.173995 -1875.354572 -1886.023480 -1733.513693
74975    gdb_74976                 CC1=CC2COC1OC2       2.65245    1.628430    1.613980   2.0706   75.65 -0.2332  0.0146  0.2478   978.9209  0.161535 -423.036303 -423.028855 -423.027911 -423.067895  29.697 -1868.101196 -1880.314403 -1890.983311 -1738.414538
74976    gdb_74977                 CC1=CC2OCC1CO2       2.71088    1.588410    1.581950   2.6059   75.22 -0.2320  0.0134  0.2454   984.4300  0.161459 -423.036182 -423.028734 -423.027789 -423.067801  29.701 -1868.025267 -1880.238475 -1890.906755 -1738.355552
74977    gdb_74978                 NC1=NC2COC1OC2       2.66978    1.729540    1.710500   1.2353   68.63 -0.2321  0.0236  0.2558   905.7331  0.139727 -455.155197 -455.148198 -455.147254 -455.186232  28.302 -1645.499908 -1656.216507 -1665.699423 -1528.218476
74978    gdb_74979               CC12CCC1N=C(N)O2       2.77229    1.553570    1.254590   1.6477   75.94 -0.2166  0.0595  0.2761  1071.1919  0.160589 -419.234492 -419.226272 -419.225328 -419.267058  32.355 -1831.591467 -1843.319610 -1853.988518 -1702.155813
74979    gdb_74980               CC1=CC2CCC2(C)C1       2.75515    1.361940    1.130760   0.3001   91.62 -0.2241  0.0328  0.2570  1223.9578  0.206402 -351.175387 -351.166548 -351.165604 -351.208342  35.203 -2228.044123 -2242.939932 -2255.980824 -2072.982884
74980    gdb_74981               CC1=CC2CCC2(O)C1       2.74662    1.372310    1.142950   1.0633   84.46 -0.2260  0.0307  0.2567  1180.7342  0.182485 -387.101384 -387.092681 -387.091737 -387.134859  34.162 -2045.273342 -2058.476759 -2070.331659 -1903.653346
74981    gdb_74982               CC1=CC2COC2(C)C1       2.89161    1.374670    1.154480   1.5706   84.52 -0.2315  0.0256  0.2571  1175.2551  0.182368 -387.102584 -387.093943 -387.092999 -387.135481  33.682 -2046.026352 -2059.268675 -2071.123575 -1904.043656
74982    gdb_74983               CC1=CC2OCC2(C)C1       2.80018    1.387800    1.140150   2.2137   83.92 -0.2343  0.0175  0.2518  1179.6663  0.182547 -387.097481 -387.088832 -387.087887 -387.130506  33.531 -2042.824174 -2056.061476 -2067.915749 -1900.921799
74983    gdb_74984               CC1=CC2OCC2(O)C1       2.83494    1.406260    1.147370   0.9599   76.89 -0.2392  0.0135  0.2526  1133.0087  0.158938 -423.022874 -423.014535 -423.013591 -423.055684  32.320 -1859.674377 -1871.328474 -1881.997382 -1730.752026
74984    gdb_74985               CC1=NC2CCC2(C)O1       2.75036    1.522080    1.235280   1.4065   79.38 -0.2342  0.0297  0.2639  1111.4235  0.170922 -403.178191 -403.169612 -403.168668 -403.211286  32.839 -1944.866254 -1957.258302 -1968.520206 -1809.385178
74985    gdb_74986                CC1=CC2CCC2C1=O       2.84347    1.517610    1.129620   3.1948   82.48 -0.2305 -0.0375  0.1929  1123.0202  0.160144 -385.927049 -385.918785 -385.917841 -385.960463  31.002 -1936.219180 -1947.920968 -1958.589876 -1807.931868
74986    gdb_74987                CC1=CC2CCN2C1=O       3.03218    1.575660    1.141570   3.8759   79.15 -0.2392 -0.0265  0.2127  1086.6797  0.149268 -401.983204 -401.975325 -401.974381 -402.015694  29.797 -1822.852777 -1833.906975 -1843.982887 -1700.363020
74987    gdb_74988                CC1=CC2COC2C1=O       2.91247    1.561960    1.159620   4.2451   75.57 -0.2323 -0.0524  0.1799  1069.1854  0.136407 -421.841801 -421.833888 -421.832944 -421.874583  29.267 -1746.392060 -1756.536370 -1766.019286 -1630.823100
74988    gdb_74989                CC1=CC2OCC2C1=O       2.93606    1.535230    1.142200   1.8338   74.87 -0.2444 -0.0522  0.1922  1074.8611  0.136416 -421.845810 -421.837893 -421.836948 -421.878689  29.269 -1748.907744 -1759.049544 -1768.531833 -1633.399652
74989    gdb_74990                NC1=NC2CCC2C1=O       2.89071    1.610980    1.180750   0.6299   75.19 -0.2325 -0.0517  0.1807  1044.6301  0.137952 -418.039744 -418.031961 -418.031017 -418.072215  29.983 -1709.727964 -1719.953223 -1729.436139 -1593.603659
74990    gdb_74991                NC1=NC2CNC2C1=O       2.95059    1.638010    1.199050   0.9977   71.53 -0.2194 -0.0546  0.1648  1015.3598  0.126671 -434.074179 -434.066574 -434.065630 -434.106129  29.366 -1582.732065 -1592.179841 -1601.069761 -1472.658201
74991    gdb_74992                NC1=NC2COC2C1=O       2.95664    1.669030    1.213720   1.8456   68.28 -0.2380 -0.0677  0.1703   989.9225  0.114173 -453.953735 -453.946267 -453.945323 -453.985693  28.271 -1519.423310 -1528.068501 -1536.365425 -1416.092030
74992    gdb_74993                 CC1=CC2CCC2CC1       3.30112    1.239570    0.996020   0.2559   92.44 -0.2228  0.0331  0.2559  1285.7436  0.208213 -351.173832 -351.165464 -351.164519 -351.206466  33.663 -2227.068347 -2242.259712 -2255.299976 -2071.805677
74993    gdb_74994                 CC1=CC2CCC2OC1       3.47112    1.291630    1.041540   1.1354   85.80 -0.2298  0.0247  0.2545  1216.3483  0.183807 -387.093000 -387.084777 -387.083833 -387.125626  32.294 -2040.012306 -2053.516927 -2065.371827 -1897.859555
74994    gdb_74995                 CC1=CC2COC2CC1       2.96628    1.390340    1.130630   1.4767   84.60 -0.2307  0.0251  0.2558  1165.9094  0.184453 -387.099238 -387.091087 -387.090142 -387.131909  31.891 -2043.926707 -2057.476509 -2069.330782 -1901.802194
74995    gdb_74996                 CC1=CC2OCC2CC1       3.31946    1.278470    1.013730   2.1685   84.88 -0.2372  0.0174  0.2545  1231.3721  0.184401 -387.094790 -387.086619 -387.085674 -387.127528  31.926 -2041.135547 -2054.672799 -2066.527072 -1899.053077
74996    gdb_74997                 CC1=CC2OCC2OC1       3.43053    1.335220    1.054550   2.2065   78.17 -0.2445  0.0086  0.2531  1166.7342  0.159951 -423.011529 -423.003514 -423.002570 -423.044201  30.571 -1852.555288 -1864.412698 -1875.081606 -1723.546340
74997    gdb_74998                 CC1=NC2CCC2CO1       2.94465    1.500140    1.198870   1.6455   80.40 -0.2338  0.0326  0.2664  1108.1866  0.172769 -403.165002 -403.156927 -403.155982 -403.197642  31.208 -1936.590038 -1949.298350 -1960.559627 -1800.823446
74998    gdb_74999                 CC1=NC2CNC2CO1       3.62477    1.335640    1.071930   1.2717   76.57 -0.2163  0.0261  0.2424  1148.3981  0.161629 -419.200247 -419.192245 -419.191301 -419.232976  30.516 -1810.102421 -1821.967361 -1832.636269 -1680.769051
74999    gdb_75000                 CC1=NC2COC2CO1       3.13600    1.499380    1.206860   1.3832   73.36 -0.2453  0.0231  0.2684  1065.7194  0.148945 -439.086539 -439.078694 -439.077750 -439.119155  29.426 -1751.020566 -1762.095473 -1772.171385 -1628.353852
75000    gdb_75001                 NC1=NC2COC2CO1       3.19790    1.522480    1.223830   0.9672   69.79 -0.2257  0.0490  0.2747  1025.6941  0.138621 -455.144746 -455.137232 -455.136288 -455.176890  28.972 -1638.941811 -1649.335243 -1658.818159 -1522.356287
75001    gdb_75002               CC1=CC2CCC3C2C13       2.92954    1.587640    1.434550   0.2518   86.44 -0.2124  0.0265  0.2389  1037.2636  0.185731 -349.971212 -349.963891 -349.962947 -350.002545  30.587 -2100.265093 -2114.336355 -2126.191255 -1957.556996
75002    gdb_75003               CC1=CC2COC3C2C13       3.06697    1.623780    1.467830   1.2238   79.56 -0.2096  0.0217  0.2314   988.3443  0.161496 -385.887750 -385.880673 -385.879728 -385.918948  29.041 -1911.558704 -1924.005345 -1934.673625 -1781.880831
75003    gdb_75004               CC1=CC2OCC3C2C13       3.04917    1.623490    1.459840   1.8466   78.78 -0.2221  0.0127  0.2347   987.4649  0.161837 -385.890038 -385.882967 -385.882022 -385.921240  29.000 -1912.994444 -1925.444851 -1936.113131 -1783.319082
75004    gdb_75005                CC1=CC2CCC=C2C1       4.02917    1.173970    0.972130   0.5076   91.72 -0.2213  0.0271  0.2484  1276.9233  0.184487 -349.986468 -349.978467 -349.977523 -350.018710  31.992 -2109.838370 -2123.482926 -2135.337826 -1967.700679
75005    gdb_75006                CC1=CC2OCC=C2C1       4.09987    1.218680    1.011960   1.9638   84.36 -0.2285  0.0187  0.2472  1207.5176  0.160318 -385.902019 -385.894206 -385.893262 -385.934242  30.454 -1920.512630 -1932.497424 -1943.166332 -1791.477954
75006    gdb_75007                CC1=NC2CCN=C2N1       4.33557    1.280870    1.048690   1.7419   78.84 -0.2287  0.0032  0.2320  1152.5160  0.150710 -398.166257 -398.158733 -398.157789 -398.198106  29.404 -1776.845072 -1788.121408 -1798.197321 -1653.592892
75007    gdb_75008                 CC1=CC2CCCC2C1       3.42909    1.195350    1.015780   0.2133   91.48 -0.2239  0.0367  0.2606  1285.5732  0.208741 -351.198865 -351.190556 -351.189612 -351.231827  33.129 -2242.776779 -2258.005168 -2271.046060 -2087.719933
75008    gdb_75009                 CC1=CC2CCOC2C1       3.15571    1.320640    1.154410   1.4108   84.14 -0.2314  0.0278  0.2592  1167.5020  0.184784 -387.122657 -387.114596 -387.113652 -387.155433  31.539 -2058.622341 -2072.228618 -2084.083518 -1916.563716
75009    gdb_75010                 CC1=CC2COCC2C1       3.22811    1.287090    1.126040   1.4943   84.21 -0.2290  0.0302  0.2592  1183.9789  0.184981 -387.118285 -387.110205 -387.109260 -387.151391  31.319 -2055.878871 -2069.473226 -2081.327499 -1914.027324
75010    gdb_75011                 CC1=CC2OCCC2C1       3.18939    1.309310    1.134510   1.8632   83.50 -0.2371  0.0242  0.2613  1175.4509  0.184968 -387.121667 -387.113610 -387.112666 -387.154495  31.484 -2058.001107 -2071.609894 -2083.464794 -1915.975112
75011    gdb_75012                 CC1=CC2OCOC2C1       3.31468    1.346440    1.168740   2.0329   76.49 -0.2477  0.0147  0.2624  1116.3541  0.160989 -423.048449 -423.040645 -423.039701 -423.081075  29.882 -1875.722920 -1887.712734 -1898.381642 -1746.685107
75012    gdb_75013                 CC1=NC2CCCC2O1       3.18527    1.412290    1.229850   1.2817   78.90 -0.2389  0.0314  0.2703  1106.5250  0.173602 -403.202313 -403.194457 -403.193512 -403.234820  30.523 -1960.003026 -1972.848763 -1984.110039 -1824.152975
75013    gdb_75014                 CC1=NC2CCOC2O1       3.34809    1.442600    1.250340   0.4649   71.73 -0.2520  0.0238  0.2758  1056.0509  0.149954 -439.130113 -439.122558 -439.121614 -439.162371  28.794 -1778.363644 -1789.620527 -1799.696440 -1655.472281
75014    gdb_75015                 CC1=NC2COCC2O1       3.35415    1.426510    1.249690   1.6617   72.30 -0.2481  0.0251  0.2732  1059.1387  0.149862 -439.119652 -439.112122 -439.111177 -439.151841  28.692 -1771.799272 -1783.071844 -1793.147128 -1648.864611
75015    gdb_75016                 NC1=NC2CCCC2O1       3.21428    1.442040    1.246760   1.4191   75.43 -0.2190  0.0600  0.2791  1066.3721  0.163230 -419.258231 -419.250719 -419.249775 -419.290224  30.068 -1846.487903 -1858.660323 -1869.329231 -1716.692687
75016    gdb_75017                 NC1=NC2CCOC2O1       3.40506    1.468120    1.260870   1.1500   68.31 -0.2282  0.0544  0.2826  1017.8869  0.139587 -455.186730 -455.179518 -455.178574 -455.218447  28.364 -1665.287149 -1675.870089 -1685.353005 -1548.433678
75017    gdb_75018                 NC1=NC2COCC2O1       3.38788    1.456330    1.266280   2.4110   68.86 -0.2255  0.0548  0.2803  1019.4151  0.139458 -455.175529 -455.168335 -455.167391 -455.207177  28.290 -1658.258421 -1668.852655 -1678.335571 -1541.361652
75018    gdb_75019               CC1=CC=C(C=CC1)C       3.33813    1.193760    0.945270   0.3987   97.29 -0.2023 -0.0206  0.1817  1316.9491  0.182950 -349.990728 -349.981808 -349.980864 -350.023862  34.571 -2112.511559 -2125.579433 -2137.434333 -1970.933605
75019    gdb_75020                CC1=CC=C(CCC1)C       3.05331    1.123310    0.857050   0.7174  100.47 -0.1962 -0.0127  0.1835  1436.0281  0.206582 -351.189123 -351.179678 -351.178734 -351.223839  36.148 -2236.663587 -2251.179125 -2264.220017 -2082.707391
75020    gdb_75021                CC1=CC=C(COC1)C       3.22130    1.168440    0.896720   1.0453   93.17 -0.2036 -0.0195  0.1841  1357.3114  0.182332 -387.104041 -387.094813 -387.093869 -387.138142  34.694 -2046.940633 -2059.814608 -2071.669508 -1905.713458
75021    gdb_75022               CC1=CC=CC(=O)CC1       3.22101    1.217220    0.921060   3.9700   89.73 -0.2310 -0.0652  0.1658  1269.4859  0.160183 -385.935892 -385.927489 -385.926545 -385.969040  32.042 -1941.768242 -1953.382806 -1964.051714 -1813.314012
75022    gdb_75023               CC1=CC=CC(=O)NC1       3.18009    1.276320    0.978900   4.4316   84.08 -0.2282 -0.0488  0.1794  1210.8688  0.149264 -401.999571 -401.991290 -401.990346 -402.032403  31.596 -1833.123216 -1843.925156 -1854.001068 -1710.848068
75023    gdb_75024               CC1=CC=CC(=O)OC1       3.20134    1.319090    1.006660   4.9431   80.60 -0.2414 -0.0629  0.1785  1172.1487  0.136738 -421.873087 -421.865118 -421.864174 -421.905643  30.206 -1766.024307 -1776.133477 -1785.616393 -1650.313529
75024    gdb_75025               CC1=CC=CC(=CC1)C       2.96522    1.246350    0.982050   0.4938   96.22 -0.2057 -0.0229  0.1827  1295.1077  0.183041 -349.990507 -349.981602 -349.980658 -350.023602  34.566 -2112.372879 -2125.450167 -2137.305067 -1970.770453
75025    gdb_75026                CC1=CC=CC2CC1C2       2.62097    1.692860    1.231740   0.7124   91.20 -0.1991 -0.0216  0.1775  1094.0126  0.185506 -349.962641 -349.954937 -349.953993 -349.994328  31.668 -2094.886713 -2108.717639 -2120.572539 -1952.400755
75026    gdb_75027                CC1=CC=CC2CC1O2       2.70706    1.738600    1.261640   1.6568   83.91 -0.2120 -0.0402  0.1717  1046.2938  0.161225 -385.883404 -385.875895 -385.874951 -385.914990  30.259 -1908.831550 -1921.007107 -1931.676015 -1779.397151
75027    gdb_75028                CC1=CC=CC2CC2C1       2.55850    1.582910    1.163850   0.6990   91.99 -0.1984 -0.0134  0.1850  1140.3931  0.184633 -349.962945 -349.954785 -349.953841 -349.995339  32.727 -2095.077476 -2108.622258 -2120.477158 -1953.035166
75028    gdb_75029                CC1=CC=CC2NC2C1       2.76087    1.487240    1.047640   1.5937   88.83 -0.2119 -0.0171  0.1948  1178.4880  0.173039 -366.003941 -365.995922 -365.994978 -366.036173  31.966 -1972.198664 -1984.942744 -1996.204648 -1836.432071
75029    gdb_75030                CC1=CC=CC2OC2C1       2.64496    1.631770    1.195810   1.6647   84.76 -0.2113 -0.0259  0.1854  1087.6080  0.160219 -385.887579 -385.879635 -385.878690 -385.919862  31.172 -1911.451400 -1923.353991 -1934.022271 -1782.454375
75030    gdb_75031               CC1=CC=CC=C(C1)C       1.99219    1.785670    1.033860   0.8885   96.39 -0.2013 -0.0220  0.1793  1222.1236  0.183096 -349.992597 -349.983763 -349.982819 -350.025637  34.386 -2113.684373 -2126.806214 -2138.661114 -1972.047434
75031    gdb_75032                CC1=CC=CC=CC=C1       2.54317    1.542570    1.093260   0.2953   93.37 -0.2023 -0.0413  0.1610  1160.0844  0.159998 -348.768427 -348.760149 -348.759205 -348.800842  32.330 -1973.358300 -1985.051930 -1995.720838 -1844.700130
75032    gdb_75033                 CC1=CC=CC=CCC1       2.54275    1.417180    1.011780   0.6524   97.15 -0.2044 -0.0282  0.1762  1245.2198  0.184241 -349.972509 -349.964006 -349.963062 -350.005375  33.417 -2101.078972 -2114.408518 -2126.263418 -1959.332847
75033    gdb_75034               CC1=CC=CCC(=O)C1       2.11374    1.681380    1.026550   2.3485   85.90 -0.2278 -0.0267  0.2012  1181.9365  0.159298 -385.932980 -385.924523 -385.923579 -385.966227  32.453 -1939.940936 -1951.521615 -1962.190523 -1811.548830
75034    gdb_75035               CC1=CC=CCC(=O)N1       2.27737    1.672470    1.037640   3.1834   83.88 -0.2099 -0.0203  0.1896  1154.5715  0.149273 -402.011195 -402.003034 -402.002090 -402.043782  31.466 -1840.417381 -1851.294622 -1861.370534 -1717.988493
75035    gdb_75036               CC1=CC=CNC(=O)C1       2.15051    1.787490    1.062310   2.6739   83.70 -0.2082 -0.0189  0.1892  1134.1797  0.149403 -402.011222 -402.003113 -402.002169 -402.043777  31.351 -1840.434324 -1851.344195 -1861.420107 -1717.985355
75036    gdb_75037               CC1=CC=CNC(=O)N1       2.27562    1.740020    1.019100   2.1257   80.23 -0.1915 -0.0242  0.1673  1140.5114  0.138262 -418.070782 -418.062630 -418.061686 -418.103558  31.061 -1729.204588 -1739.198297 -1748.681213 -1613.271673
75037    gdb_75038                CC1=CC=CCC2CC12       2.41304    1.640630    1.150790   0.6977   92.55 -0.1984 -0.0150  0.1834  1148.8845  0.184589 -349.962323 -349.954080 -349.953135 -349.994955  32.804 -2094.687165 -2108.179864 -2120.034136 -1952.794203
75038    gdb_75039                CC1=CC=CCC2NC12       2.46533    1.645840    1.148110   1.7770   89.33 -0.2000 -0.0170  0.1830  1132.8923  0.173041 -366.001774 -365.993611 -365.992667 -366.034541  32.012 -1970.838852 -1983.492571 -1994.754475 -1835.407977
75039    gdb_75040                CC1=CC=CCC2OC12       2.51520    1.669620    1.186220   1.7546   84.98 -0.2111 -0.0257  0.1853  1097.1208  0.160207 -385.886306 -385.878274 -385.877330 -385.918767  31.267 -1910.652581 -1922.499951 -1933.168859 -1781.767252
75040    gdb_75041                 CC1=CC=CCC=CC1       2.58634    1.443420    1.015860   0.4400   94.53 -0.2035 -0.0187  0.1848  1234.3352  0.183930 -349.962321 -349.953647 -349.952703 -349.995671  33.683 -2094.685910 -2107.908153 -2119.763053 -1953.243499
75041    gdb_75042                 CC1=CC=CCCC1=O       2.50775    1.560290    1.007990   2.9610   88.53 -0.2306 -0.0662  0.1644  1185.8649  0.160240 -385.934143 -385.925687 -385.924743 -385.967428  32.088 -1940.670729 -1952.252035 -1962.920943 -1812.302468
75042    gdb_75043                 CC1=CC=CCNC1=O       2.54166    1.609980    1.086700   3.5075   83.00 -0.2306 -0.0446  0.1860  1123.6809  0.149156 -401.998861 -401.990525 -401.989581 -402.031723  31.731 -1832.677685 -1843.445112 -1853.521024 -1710.421362
75043    gdb_75044                 CC1=CC=CCOC1=N       2.55879    1.652850    1.086680   2.8218   85.68 -0.2275 -0.0522  0.1754  1118.1360  0.148963 -401.970840 -401.962729 -401.961785 -402.003506  31.175 -1815.094255 -1826.002872 -1836.078784 -1692.714940
75044    gdb_75045                 CC1=CC=CCOC1=O       2.56025    1.659730    1.114950   4.2044   79.31 -0.2433 -0.0598  0.1835  1089.3116  0.136677 -421.871770 -421.863766 -421.862822 -421.904322  30.302 -1765.197877 -1775.285084 -1784.768000 -1649.484590
75045    gdb_75046                 CC1=CC=CCCC=C1       2.62672    1.403780    1.012840   0.3732   96.74 -0.2055 -0.0232  0.1823  1246.8233  0.184205 -349.972618 -349.964080 -349.963135 -350.005437  33.477 -2101.147371 -2114.454954 -2126.309226 -1959.371752
75046    gdb_75047                  CC1=CC=CCCCC1       2.35407    1.418470    1.028240   0.5781   96.06 -0.2098 -0.0074  0.2023  1274.3918  0.207727 -351.176298 -351.167456 -351.166512 -351.209343  35.120 -2228.615784 -2243.509710 -2256.550602 -2073.611021
75047    gdb_75048                  CC1=CC=CCCOC1       2.44448    1.487580    1.068940   1.2307   89.45 -0.2127 -0.0111  0.2016  1206.1655  0.183571 -387.094256 -387.085648 -387.084704 -387.127161  33.550 -2040.800458 -2054.063488 -2065.918388 -1898.822781
75048    gdb_75049                  CC1=CC=CCOCC1       2.45917    1.449200    1.047290   1.4715   88.83 -0.2204 -0.0208  0.1996  1215.4201  0.183884 -387.091278 -387.082699 -387.081755 -387.124122  33.543 -2038.931736 -2052.212964 -2064.067864 -1896.915781
75049    gdb_75050             CC1=CCC(=O)C(=N)N1       2.95325    1.393010    0.957640   3.9365   79.32 -0.2113 -0.0637  0.1476  1193.9935  0.136705 -418.057913 -418.049469 -418.048524 -418.091467  31.553 -1721.129175 -1730.939651 -1740.421939 -1605.684462
75050    gdb_75051             CC1=CCC(=O)C(=O)C1       2.81536    1.330240    0.956240   4.4935   75.56 -0.2364 -0.0759  0.1605  1213.8813  0.134463 -421.870938 -421.862277 -421.861333 -421.905198  31.532 -1764.675790 -1774.350723 -1783.833639 -1650.034288
75051    gdb_75052             CC1=CNC(=N)C(=O)C1       3.02558    1.335800    0.937250   5.3270   81.18 -0.2106 -0.0579  0.1527  1217.4826  0.136137 -418.044804 -418.036188 -418.035244 -418.079779  31.853 -1712.903160 -1722.605704 -1732.088620 -1598.350137
75052    gdb_75053     NC1=[NH+][CH-]C(=O)C(=N)N1       3.22479    1.398510    0.980650   8.4459   79.98 -0.1742 -0.0304  0.1438  1126.3077  0.115171 -450.144451 -450.136465 -450.135520 -450.176945  30.381 -1478.224206 -1486.543721 -1494.840017 -1374.869081
75053    gdb_75054              CC1(O)C(=O)CN=C1N       2.26406    1.746580    1.282210   1.6890   69.71 -0.2398 -0.0342  0.2056  1025.1461  0.135048 -455.182050 -455.173060 -455.172115 -455.215387  33.817 -1662.350407 -1671.817635 -1681.299924 -1546.513501
75054    gdb_75055              CC1=CCC(=O)C1(C)C       2.21700    1.627960    1.193310   2.6322   84.27 -0.2353 -0.0139  0.2214  1144.9487  0.180401 -387.140656 -387.130913 -387.129969 -387.174962  36.625 -2069.916875 -2082.467683 -2094.322583 -1928.818339
75055    gdb_75056              CC1=CCC(=O)C1(C)O       2.24236    1.670470    1.233030   2.2797   77.36 -0.2459 -0.0256  0.2203  1092.4712  0.156844 -423.067413 -423.058002 -423.057058 -423.101249  35.305 -1887.623001 -1898.604408 -1909.273316 -1759.344473
75056    gdb_75057              CC1=CNC(=O)C1(C)C       2.32045    1.624110    1.212810   3.2388   81.15 -0.2067  0.0059  0.2126  1114.0716  0.169691 -403.211988 -403.202322 -403.201378 -403.245838  36.209 -1966.074176 -1977.784121 -1989.046025 -1831.066869
75057    gdb_75058              CC1=CNC(=O)C1(C)O       2.37909    1.657900    1.230080   2.8350   74.16 -0.2173 -0.0097  0.2075  1068.4382  0.146169 -439.136530 -439.127235 -439.126291 -439.170007  34.815 -1782.390369 -1792.555387 -1802.631299 -1660.263940
75058    gdb_75059              CC1=CCC(=O)C12CC2       2.27833    1.833280    1.118490   2.8406   82.76 -0.2298 -0.0129  0.2168  1109.7534  0.158848 -385.924524 -385.916081 -385.915136 -385.957408  32.573 -1934.634720 -1946.224184 -1956.892464 -1806.014828
75059    gdb_75060              CC1=CCC(=O)C11CN1       2.30294    1.843920    1.120630   4.1612   79.49 -0.2298 -0.0221  0.2076  1090.5645  0.147442 -401.958921 -401.950566 -401.949622 -401.991910  31.726 -1807.614976 -1818.370480 -1828.446392 -1685.438346
75060    gdb_75061              CC1=CCC(=O)C11CO1       2.32973    1.862920    1.126530   3.4901   75.60 -0.2417 -0.0362  0.2055  1071.2780  0.134647 -421.840860 -421.832572 -421.831628 -421.873805  31.004 -1745.801574 -1755.710569 -1765.193485 -1630.334898
75061    gdb_75062              CC1=CNC(=O)C12CC2       2.37896    1.833470    1.134250   3.2697   79.27 -0.2007  0.0012  0.2019  1079.2100  0.148161 -401.994921 -401.986529 -401.985585 -402.027605  32.141 -1830.205300 -1840.937586 -1851.013498 -1707.837280
75062    gdb_75063              CC1=CNC(=O)C11CN1       2.40327    1.843830    1.135180   4.6162   76.19 -0.2073 -0.0131  0.1942  1060.7742  0.136637 -418.028456 -418.020138 -418.019193 -418.061207  31.348 -1702.644643 -1712.534184 -1722.016473 -1586.696040
75063    gdb_75064              CC1=CNC(=O)C11CO1       2.42999    1.859620    1.140210   4.0444   72.18 -0.2167 -0.0268  0.1900  1042.6449  0.123773 -437.909282 -437.901020 -437.900076 -437.942029  30.662 -1640.132823 -1649.168953 -1658.058873 -1530.919275
75064    gdb_75065              NC1=NCC(=O)C11CN1       2.32796    1.930640    1.150910   4.4040   71.67 -0.2306 -0.0339  0.1967  1027.6968  0.125626 -434.071410 -434.063493 -434.062549 -434.103834  30.209 -1580.994493 -1590.246485 -1599.136405 -1471.218068
75065    gdb_75066              NC1=NCC(=O)C11CO1       2.34776    1.953280    1.160490   2.8788   67.74 -0.2358 -0.0476  0.1882  1007.0738  0.113030 -453.952876 -453.945115 -453.944171 -453.985133  29.373 -1518.884279 -1527.345611 -1535.642535 -1415.740625
75066    gdb_75067               CC1=CCC(=O)C1C#C       1.94207    1.821450    1.030120   2.8400   80.76 -0.2402 -0.0239  0.2163  1159.0964  0.133670 -384.692033 -384.683155 -384.682211 -384.726135  32.906 -1789.087145 -1798.626537 -1808.109453 -1674.602520
75067    gdb_75068               CC1=CCC(=O)C1C#N       1.96862    1.823570    1.033740   5.2308   75.63 -0.2651 -0.0431  0.2221  1134.2794  0.123434 -400.798723 -400.790233 -400.789289 -400.832538  30.789 -1707.431909 -1716.325594 -1725.215514 -1599.144563
75068    gdb_75069               CC1=CNC(=O)C1C#C       2.00891    1.834480    1.035770   3.5865   77.52 -0.2165 -0.0065  0.2100  1131.0457  0.122988 -400.761794 -400.753029 -400.752084 -400.795278  32.488 -1684.258629 -1692.979749 -1701.869041 -1575.763578
75069    gdb_75070               NC1=NCC(=O)C1C#C       2.02267    1.887740    1.033900   2.8943   73.57 -0.2359 -0.0299  0.2061  1100.1602  0.111893 -416.807641 -416.799278 -416.798334 -416.840911  31.403 -1564.423863 -1572.508061 -1580.804985 -1462.171899
75070    gdb_75071               NC1=NCC(=O)C1C#N       2.02234    1.906310    1.040170   3.5518   68.64 -0.2580 -0.0495  0.2085  1075.3305  0.101470 -432.912509 -432.904475 -432.903531 -432.945625  29.439 -1481.625305 -1489.026774 -1496.730702 -1385.654079
75071    gdb_75072               CC1=CCC(=N)N1C=O       2.27128    1.787050    1.012660   4.9239   78.37 -0.2267 -0.0230  0.2036  1135.2362  0.136642 -418.062192 -418.053989 -418.053045 -418.094874  30.897 -1723.814286 -1733.775992 -1743.258908 -1607.822385
75072    gdb_75073               CC1=CCC(=O)C1C=O       2.16018    1.658140    1.064030   2.4733   75.62 -0.2436 -0.0431  0.2005  1134.0325  0.133821 -421.873629 -421.864892 -421.863948 -421.907574  31.594 -1766.364416 -1775.991660 -1785.474576 -1651.525249
75073    gdb_75074               CC1=CCC(=O)N1C=N       2.22568    1.802660    1.008410   5.1560   79.34 -0.2196 -0.0153  0.2043  1143.7810  0.135910 -418.056154 -418.047646 -418.046702 -418.089529  31.414 -1720.025387 -1729.795702 -1739.278618 -1604.468349
75074    gdb_75075               CC1=CCC(=O)N1C=O       2.24121    1.799920    1.010720   5.7883   74.07 -0.2370 -0.0315  0.2055  1122.6739  0.123594 -437.955506 -437.947230 -437.946286 -437.988496  30.422 -1669.138799 -1678.166144 -1687.056064 -1560.077735
75075    gdb_75076               CC1=CNC(=O)C1C=O       2.24071    1.675680    1.053810   3.3166   72.18 -0.2184 -0.0326  0.1857  1111.4222  0.123120 -437.943986 -437.935348 -437.934404 -437.977595  31.175 -1661.909896 -1670.710082 -1679.600002 -1553.237260
75076    gdb_75077               CC1=NCC(=N)N1C=N       2.31078    1.803920    1.025810   1.0234   79.23 -0.2341 -0.0175  0.2166  1125.1720  0.137492 -414.227883 -414.219551 -414.218607 -414.260858  30.902 -1666.911770 -1676.791899 -1686.274815 -1550.743539
75077    gdb_75078               CC1=NCC(=N)N1C=O       2.28291    1.795080    1.017620   3.3190   74.21 -0.2529 -0.0302  0.2227  1115.5160  0.124673 -434.115499 -434.107279 -434.106335 -434.148498  30.074 -1608.660737 -1617.722595 -1626.612515 -1499.245130
75078    gdb_75079               CC1=NCC(=O)N1C=N       2.28780    1.798690    1.019740   4.1439   74.33 -0.2454 -0.0267  0.2187  1116.5525  0.124538 -434.118582 -434.110212 -434.109268 -434.151981  30.271 -1610.595347 -1619.563078 -1628.452998 -1501.430744
75079    gdb_75080               CC1=NCC(=O)N1C=O       2.30312    1.794170    1.021300   4.0793   69.19 -0.2588 -0.0448  0.2140  1096.2025  0.112100 -454.016340 -454.008171 -454.007226 -454.049320  29.367 -1558.708511 -1566.913818 -1575.210115 -1456.018545
75080    gdb_75081               NC1=NCC(=N)N1C=O       2.43045    1.817250    1.047200   1.4035   70.52 -0.2327 -0.0372  0.1955  1064.5292  0.114375 -450.187219 -450.179245 -450.178301 -450.219777  29.666 -1505.061511 -1513.388556 -1521.685480 -1401.746547
75081    gdb_75082               NC1=NCC(=O)N1C=N       2.32408    1.827060    1.033770   4.6213   70.99 -0.2418 -0.0266  0.2152  1080.8071  0.114237 -450.174114 -450.166084 -450.165140 -450.206895  29.627 -1496.838006 -1505.129910 -1513.426834 -1393.662976
75082    gdb_75083           C1C(=O)N(C(=N1)N)C=O       2.35377    1.813570    1.033460   4.6610   65.93 -0.2564 -0.0443  0.2121  1061.4883  0.101675 -470.071640 -470.063730 -470.062786 -470.104324  28.813 -1444.805587 -1452.284239 -1459.988167 -1348.307253
75083    gdb_75084              CC1=CCC(=O)C2CC12       2.96640    1.384590    1.072970   3.3419   82.08 -0.2233 -0.0099  0.2134  1160.5819  0.159918 -385.922475 -385.914317 -385.913373 -385.955164  31.742 -1933.348954 -1945.117258 -1955.786166 -1804.606697
75084    gdb_75085              CC1=CCC(=O)C2NC12       2.98143    1.401110    1.100900   3.2188   78.50 -0.2257 -0.0177  0.2079  1131.1690  0.148444 -401.960172 -401.952158 -401.951214 -401.992684  30.959 -1808.399989 -1819.369474 -1829.445386 -1685.924038
75085    gdb_75086              CC1=CCC(=O)C2OC12       3.03267    1.407230    1.113110   2.9429   74.62 -0.2392 -0.0321  0.2071  1109.6097  0.135572 -421.841752 -421.833810 -421.832866 -421.874252  30.240 -1746.361312 -1756.487425 -1765.970341 -1630.615394
75086    gdb_75087              CC1=CCC(=O)N2CC12       2.91678    1.530970    1.127290   3.8253   78.79 -0.2341  0.0023  0.2364  1097.4487  0.148450 -401.969397 -401.961416 -401.960472 -402.001822  30.619 -1814.188760 -1825.178952 -1835.254865 -1691.658215
75087    gdb_75088              CC1=CNC(=O)C2CC12       3.18351    1.406120    1.063770   3.3979   80.05 -0.2042  0.0040  0.2082  1136.2103  0.149659 -401.996909 -401.989005 -401.988061 -402.029157  30.915 -1831.452787 -1842.491298 -1852.567210 -1708.811173
75088    gdb_75089              CC1=CNC(=O)C2NC12       3.26712    1.413220    1.067690   3.3792   76.82 -0.2100 -0.0063  0.2037  1116.3348  0.138182 -418.033808 -418.026031 -418.025087 -418.065983  30.096 -1706.003071 -1716.232095 -1725.715011 -1589.693023
75089    gdb_75090              CC1=CNC(=O)C2OC12       3.34293    1.417310    1.077450   3.8279   73.16 -0.2211 -0.0187  0.2024  1095.5555  0.125366 -437.916273 -437.908585 -437.907641 -437.948420  29.328 -1644.519739 -1653.916059 -1662.805979 -1534.929685
75090    gdb_75091              CC1=CNC(=O)N2CC12       3.30811    1.460050    1.080490   4.2497   76.49 -0.2118 -0.0042  0.2076  1099.7123  0.137504 -418.033862 -418.025955 -418.025011 -418.066387  30.170 -1706.036956 -1716.184404 -1725.667320 -1589.946536
75091    gdb_75092              CC1=NCC(=O)C2CN12       3.22500    1.456460    1.099340   2.6364   74.75 -0.2273 -0.0316  0.1957  1092.8804  0.136031 -418.011493 -418.003445 -418.002501 -418.044544  30.148 -1692.000207 -1702.059177 -1711.542093 -1576.239857
75092    gdb_75093              NC1=NCC(=O)C2OC12       3.07982    1.485450    1.156290   3.8871   67.73 -0.2324 -0.0367  0.1957  1032.6687  0.113595 -453.950833 -453.943329 -453.942384 -453.982843  28.842 -1517.602279 -1526.224880 -1534.521176 -1414.303630
75093    gdb_75094               CC1=CCC(=O)C=CC1       2.95253    1.267220    0.991650   3.7976   84.64 -0.2250 -0.0480  0.1770  1230.4225  0.159511 -385.926332 -385.917828 -385.916884 -385.959513  32.446 -1935.769256 -1947.320442 -1957.989350 -1807.335734
75094    gdb_75095               CC1=CNC(=O)C=CC1       3.30129    1.262250    0.972840   3.8006   82.71 -0.2141 -0.0306  0.1835  1213.8027  0.149152 -401.998500 -401.990212 -401.989268 -402.031355  31.621 -1832.451154 -1843.248702 -1853.324614 -1710.190438
75095    gdb_75096               CC1=CCC(=N)NC1=O       3.05990    1.373280    0.958890   1.6800   78.96 -0.2498 -0.0460  0.2038  1191.7512  0.137294 -418.079390 -418.071012 -418.070068 -418.113347  31.019 -1734.606186 -1744.458077 -1753.940993 -1619.414359
75096    gdb_75097               CC1=CCC(=N)OC1=O       3.02405    1.428330    1.000460   3.4129   74.48 -0.2736 -0.0566  0.2170  1147.4532  0.124302 -437.950260 -437.942065 -437.941121 -437.983572  30.101 -1665.846887 -1674.925060 -1683.814980 -1556.987881
75097    gdb_75098               CC1=CCC(=O)CC1=O       2.83952    1.367780    0.981550   3.6029   77.35 -0.2487 -0.0589  0.1898  1182.6274  0.135046 -421.891144 -421.882695 -421.881751 -421.924568  31.258 -1777.355237 -1787.163202 -1796.646118 -1662.189137
75098    gdb_75099               CC1=CCC(=O)NC1=N       3.05496    1.369880    0.956750   1.5158   79.53 -0.2553 -0.0395  0.2158  1189.2975  0.137491 -418.081166 -418.072955 -418.072010 -418.114220  30.911 -1735.720642 -1745.677327 -1755.159616 -1619.962174
75099    gdb_75100               CC1=CCC(=O)NC1=O       3.07788    1.373290    0.960660   3.2223   73.70 -0.2632 -0.0541  0.2092  1169.2767  0.125122 -437.983474 -437.975339 -437.974394 -438.016553  30.029 -1686.688971 -1695.804794 -1704.694087 -1577.683755
75100    gdb_75101               CC1=CCC(=O)OC1=N       3.07064    1.408640    0.977100   3.2859   75.28 -0.2659 -0.0474  0.2185  1157.6437  0.124316 -437.951935 -437.943749 -437.942804 -437.985421  30.085 -1666.897965 -1675.981785 -1684.871078 -1558.148145
75101    gdb_75102      CC1=CNC(=[NH2+])[CH-]C1=O       3.19345    1.328710    0.945370   6.5953   80.59 -0.2060 -0.0003  0.2056  1205.6584  0.137708 -418.076795 -418.068293 -418.067349 -418.109552  32.473 -1732.977800 -1742.751880 -1752.234796 -1617.032962
75102    gdb_75103               CC1=CNC(=O)CC1=O       3.11329    1.333630    0.948820   3.8709   75.38 -0.2378 -0.0595  0.1783  1179.5354  0.124616 -437.968233 -437.959917 -437.958973 -438.001655  30.521 -1677.125107 -1686.127351 -1695.017271 -1568.335126
75103    gdb_75104               NC1=NCC(=N)NC1=O       3.09432    1.453140    1.000090   1.3910   71.85 -0.2383 -0.0514  0.1869  1110.3222  0.115033 -450.188073 -450.180107 -450.179163 -450.221068  29.981 -1505.597404 -1513.929468 -1522.226392 -1402.556661
75104    gdb_75105               NC1=NCC(=N)OC1=O       3.03633    1.515200    1.051090   1.9297   67.33 -0.2527 -0.0629  0.1898  1065.0458  0.102143 -470.057939 -470.050195 -470.049251 -470.090461  28.962 -1436.208086 -1443.790905 -1451.494833 -1339.608096
75105    gdb_75106               NC1=NCC(=O)NC1=N       3.11169    1.443560    0.992660   2.2687   72.02 -0.2371 -0.0449  0.1922  1111.0467  0.115039 -450.191551 -450.183646 -450.182702 -450.224224  29.941 -1507.779880 -1516.150223 -1524.447147 -1404.537079
75106    gdb_75107           C1C(=O)NC(=O)C(=N1)N       3.12381    1.450910    0.997070   2.1045   66.49 -0.2469 -0.0596  0.1873  1090.6439  0.102715 -470.092168 -470.084333 -470.083388 -470.124831  29.101 -1457.687092 -1465.212807 -1472.916108 -1361.175580
75107    gdb_75108               NC1=NCC(=O)OC1=N       3.11930    1.485850    1.015070   2.5417   67.57 -0.2477 -0.0535  0.1943  1079.8352  0.101930 -470.061584 -470.053726 -470.052782 -470.094626  29.079 -1438.495357 -1446.006639 -1453.710567 -1342.221671
75108    gdb_75109               CC1=CCC(=O)CC=C1       3.20790    1.217210    0.968880   2.7050   85.57 -0.2325 -0.0270  0.2055  1242.8024  0.159230 -385.932423 -385.923917 -385.922973 -385.965643  32.590 -1939.591413 -1951.141344 -1961.810252 -1811.182364
75109    gdb_75110               CC1=CCC(=O)NC=C1       3.12921    1.283100    1.004920   3.0971   83.44 -0.2125 -0.0196  0.1929  1198.4494  0.149256 -402.009785 -402.001587 -402.000642 -402.042420  31.551 -1839.532593 -1850.386617 -1860.461901 -1717.133825
75110    gdb_75111               CC1=CNC(=O)CC=C1       3.36108    1.263350    0.981470   3.1877   83.90 -0.2110 -0.0197  0.1912  1206.4625  0.149317 -402.008714 -402.000544 -401.999600 -402.041278  31.510 -1838.860531 -1849.732125 -1859.808037 -1716.417210
75111    gdb_75112               CC1=CNC(=O)NC=C1       3.45914    1.269450    0.966060   2.3102   80.05 -0.1946 -0.0235  0.1710  1197.7799  0.138284 -418.068048 -418.059868 -418.058924 -418.100785  31.142 -1727.488979 -1737.465117 -1746.948033 -1611.531591
75112    gdb_75113                CC1=CCC(=N)OCC1       2.97938    1.251310    0.977320   3.2790   83.20 -0.2384  0.0109  0.2493  1255.1796  0.171897 -403.166274 -403.157523 -403.156578 -403.199830  33.182 -1937.388229 -1949.672346 -1960.933622 -1802.196435
75113    gdb_75114                CC1=CCC(=O)CCC1       2.61994    1.289790    0.999000   3.0900   85.28 -0.2213 -0.0094  0.2119  1262.7447  0.183400 -387.131080 -387.122257 -387.121313 -387.164534  33.902 -2063.907849 -2077.035965 -2088.890865 -1922.274675
75114    gdb_75115                CC1=CCC(=O)CNC1       2.74038    1.292380    0.994940   3.4478   82.05 -0.2177 -0.0123  0.2054  1242.5391  0.171811 -403.162241 -403.153455 -403.152510 -403.195805  33.353 -1934.857486 -1947.119639 -1958.380915 -1799.670712
75115    gdb_75116                CC1=CCC(=O)COC1       2.85572    1.280520    0.983160   3.1787   78.50 -0.2237 -0.0205  0.2032  1232.0537  0.158867 -423.040496 -423.031720 -423.030776 -423.074377  32.611 -1870.732341 -1882.112217 -1892.781125 -1742.482051
75116    gdb_75117                CC1=CCC(=O)NCC1       2.82452    1.246690    0.981800   3.9438   82.29 -0.2281  0.0160  0.2440  1258.9287  0.172480 -403.201233 -403.192492 -403.191547 -403.234671  33.460 -1959.325316 -1971.615708 -1982.876984 -1824.059476
75117    gdb_75118                CC1=CCC(=O)OCC1       3.07324    1.231420    0.965240   4.6084   78.32 -0.2373  0.0027  0.2400  1242.7037  0.159460 -423.066138 -423.057429 -423.056485 -423.099890  32.413 -1886.822927 -1898.244845 -1908.913753 -1758.491689
75118    gdb_75119                CC1=CNC(=O)CCC1       3.08175    1.206860    0.911600   3.2115   85.11 -0.2100  0.0017  0.2117  1297.4922  0.173011 -403.206728 -403.198076 -403.197132 -403.240083  33.104 -1962.773478 -1975.119718 -1986.381622 -1827.455555
75119    gdb_75120                CC1=CNC(=O)COC1       3.23676    1.245800    0.940060   3.6444   78.40 -0.2167 -0.0083  0.2084  1235.1181  0.148747 -439.120335 -439.111885 -439.110941 -439.153580  31.658 -1772.227861 -1782.923124 -1792.999036 -1649.955849
75120    gdb_75121                CC1=CNC(=O)NCC1       3.22179    1.219500    0.927260   3.2111   80.96 -0.2056  0.0191  0.2247  1265.3997  0.162192 -419.267074 -419.258554 -419.257610 -419.300221  32.546 -1852.036965 -1863.576856 -1874.245764 -1722.965894
75121    gdb_75122                CC1=CNC(=O)OCC1       3.33230    1.232110    0.948660   4.3169   77.24 -0.2168  0.0090  0.2258  1231.2566  0.149355 -439.140155 -439.131844 -439.130900 -439.173192  31.360 -1784.665089 -1795.447576 -1805.523488 -1662.262556
75122    gdb_75123                CC1=NCC(=N)OCO1       3.18901    1.329500    1.055080   3.0676   72.10 -0.2551  0.0072  0.2623  1146.8807  0.136863 -455.162759 -455.154516 -455.153571 -455.195945  30.447 -1650.245131 -1660.181109 -1669.663397 -1534.313471
75123    gdb_75124                CC1=NCC(=O)CCO1       2.98212    1.289890    1.007370   3.1022   74.66 -0.2359 -0.0223  0.2136  1195.4291  0.147145 -439.116490 -439.107722 -439.106778 -439.151130  31.883 -1769.815088 -1780.310804 -1790.386716 -1648.418452
75124    gdb_75125                CC1=NCC(=O)OCO1       3.27368    1.312970    1.041100   3.7600   67.16 -0.2579 -0.0046  0.2533  1134.3047  0.124492 -475.063095 -475.054958 -475.054014 -475.096222  29.631 -1599.976013 -1609.089953 -1617.979873 -1490.744893
75125    gdb_75126                NC1=NCC(=N)OCO1       3.47343    1.325760    1.018890   3.7905   68.84 -0.2381  0.0087  0.2468  1123.5889  0.126104 -471.215579 -471.207426 -471.206482 -471.248722  30.296 -1534.785985 -1543.889258 -1552.779178 -1425.204716
75126    gdb_75127                C1COC(=NCC1=O)N       3.04244    1.340990    1.022680   3.9756   71.44 -0.2210 -0.0170  0.2041  1144.4556  0.137073 -455.172653 -455.164230 -455.163286 -455.206264  31.287 -1656.453705 -1666.276731 -1675.759647 -1540.788736
75127    gdb_75128              C1C(=O)COCC(=N1)N       2.95982    1.338940    1.006550   3.8157   71.89 -0.2241 -0.0236  0.2006  1156.1631  0.136838 -455.152382 -455.144049 -455.143105 -455.185737  31.210 -1643.733470 -1653.612972 -1663.095888 -1527.907859
75128    gdb_75129              C1C(=O)OCOC(=N1)N       3.30784    1.340360    1.055630   3.8274   63.63 -0.2421  0.0010  0.2432  1091.2409  0.114197 -491.121482 -491.113666 -491.112722 -491.154123  29.165 -1488.010209 -1496.436400 -1504.733324 -1384.851495
75129    gdb_75130               CC1=CCC(C#C)C1=O       3.00978    1.282600    0.975510   3.3363   81.96 -0.2368 -0.0458  0.1910  1214.7351  0.134379 -384.700828 -384.691914 -384.690970 -384.734953  32.640 -1794.606087 -1804.122888 -1813.605804 -1680.135895
75130    gdb_75131               CC1=CCC(C#N)C1=O       3.00641    1.291680    0.981890   5.8902   76.88 -0.2617 -0.0633  0.1985  1185.9200  0.124175 -400.807918 -400.799391 -400.798447 -400.841799  30.513 -1713.201854 -1722.072321 -1730.962241 -1604.955924
75131    gdb_75132               NC1=NCC(C#C)C1=O       3.18567    1.306210    0.985150   0.8973   74.52 -0.2400 -0.0618  0.1782  1152.1103  0.112325 -416.809997 -416.801560 -416.800616 -416.843241  31.502 -1565.902274 -1573.940037 -1582.236961 -1463.633995
75132    gdb_75133               NC1=NCC(C#N)C1=O       3.17045    1.317290    0.992570   4.2415   69.59 -0.2611 -0.0802  0.1809  1123.0338  0.101983 -432.916030 -432.907931 -432.906987 -432.949117  29.473 -1483.834764 -1491.195445 -1498.899373 -1387.845340
75133    gdb_75134              CC1(CN=C(C1=O)N)C       2.54198    1.485870    1.185540   0.5670   77.80 -0.2357 -0.0527  0.1830  1121.6520  0.159037 -419.259103 -419.249779 -419.248835 -419.293087  35.118 -1847.035091 -1858.070464 -1868.739372 -1718.489245
75134    gdb_75135              CC1(O)CN=C(N)C1=O       2.60309    1.502910    1.193350   1.1590   70.83 -0.2428 -0.0643  0.1785  1075.7746  0.135448 -455.183408 -455.174430 -455.173485 -455.216918  33.829 -1663.202564 -1672.677323 -1682.159611 -1547.474217
75135    gdb_75136              CC1=CCC(C1=O)(C)C       2.49944    1.434610    1.149800   2.9836   85.38 -0.2320 -0.0373  0.1947  1190.3335  0.180989 -387.149952 -387.140182 -387.139238 -387.184681  36.255 -2075.750199 -2088.284064 -2100.138964 -1934.917099
75136    gdb_75137              CC1=CCC(C)(O)C1=O       2.55987    1.454240    1.160990   2.7434   78.32 -0.2389 -0.0484  0.1905  1141.4026  0.157602 -423.076693 -423.067341 -423.066396 -423.110733  34.843 -1893.446284 -1904.464715 -1915.132995 -1765.295769
75137    gdb_75138              CC1=CNC(C1=O)(C)C       2.55250    1.461880    1.172700   4.0978   83.11 -0.2075 -0.0231  0.1844  1157.3233  0.169739 -403.203864 -403.194189 -403.193245 -403.237993  35.986 -1960.976293 -1972.680591 -1983.942495 -1826.144061
75138    gdb_75139               CC1=CCC(CC1)(C)C       3.06280    1.115920    1.020390   0.1986   94.93 -0.2258  0.0360  0.2618  1358.2856  0.228978 -352.394994 -352.385220 -352.384276 -352.428582  38.866 -2365.506872 -2381.593065 -2395.819949 -2197.471885
75139    gdb_75140               CC1=CCC(OC1)(C)C       3.15320    1.169860    1.070710   1.1275   88.08 -0.2329  0.0299  0.2628  1285.6426  0.204607 -388.316896 -388.307256 -388.306312 -388.350449  37.624 -2180.166441 -2194.558988 -2207.599880 -2025.224429
75140    gdb_75141               CC1=CCC(C)(O)CC1       3.19435    1.143090    1.034740   1.5683   87.91 -0.2353  0.0253  0.2606  1301.6966  0.205318 -388.325639 -388.316066 -388.315122 -388.359147  37.758 -2185.652753 -2200.087342 -2213.128234 -2030.682502
75141    gdb_75142               CC1=NCC(CO1)(C)C       3.23328    1.193460    1.102620   1.7007   83.24 -0.2370  0.0331  0.2700  1243.7280  0.193683 -404.385100 -404.375520 -404.374576 -404.418816  36.463 -2074.360894 -2087.901911 -2100.349807 -1925.898540
75142    gdb_75143               CC1=NCC(C)(O)CO1       3.39125    1.211240    1.105530   1.4121   76.31 -0.2395  0.0238  0.2633  1197.5934  0.169603 -440.313878 -440.304253 -440.303309 -440.348460  35.564 -1893.335215 -1905.070261 -1916.332165 -1758.531222
75143    gdb_75144              CC1(CN=C(N)N1)C#N       3.19429    1.143220    1.114640   4.1127   74.30 -0.2313  0.0255  0.2568  1162.7567  0.137583 -414.224946 -414.216340 -414.215396 -414.257983  32.636 -1665.068776 -1674.776968 -1684.259884 -1548.939451
75144    gdb_75145              CC1(CN=C(N)O1)C#C       2.92195    1.223780    1.167000   1.3811   75.52 -0.2251  0.0271  0.2522  1144.6439  0.135009 -418.001447 -417.992477 -417.991533 -418.035521  33.832 -1685.696252 -1695.176658 -1704.659574 -1570.577843
75145    gdb_75146              CC1(CN=C(N)O1)C#N       2.85785    1.251140    1.185740   3.0442   70.35 -0.2417  0.0084  0.2501  1113.2430  0.124630 -434.107401 -434.098772 -434.097828 -434.141153  31.835 -1603.579169 -1612.384376 -1621.274296 -1494.636077
75146    gdb_75147              CC1=CCC(C)(C1)C#C       3.10464    1.068270    1.031300   0.8538   90.88 -0.2320  0.0288  0.2608  1308.6751  0.180803 -349.948007 -349.938468 -349.937524 -349.981828  36.858 -2085.703747 -2098.383193 -2110.238093 -1944.556892
75147    gdb_75148              CC1=CCC(C)(C1)C#N       3.10184    1.074290    1.037910   4.2807   85.39 -0.2466  0.0150  0.2616  1279.8752  0.170721 -366.057504 -366.048332 -366.047388 -366.091143  34.684 -2005.809928 -2017.830491 -2029.092395 -1870.926241
75148    gdb_75149              CC1=CCC(N)(C1)C#N       3.23135    1.074220    1.040560   4.7582   82.00 -0.2506  0.0105  0.2612  1255.1766  0.159589 -382.099008 -382.089951 -382.089007 -382.132491  34.324 -1883.249890 -1894.453436 -1905.122344 -1754.645686
75149    gdb_75150              CC1=CCC(O)(C1)C#C       3.26662    1.070430    1.032960   0.9322   84.00 -0.2327  0.0296  0.2623  1269.7938  0.156924 -385.872925 -385.863582 -385.862637 -385.906711  35.717 -1902.255883 -1913.280589 -1923.948869 -1774.202004
75150    gdb_75151              CC1=CCC(O)(C1)C#N       3.25501    1.077010    1.039160   3.5690   78.68 -0.2486  0.0143  0.2629  1241.4337  0.146639 -401.980382 -401.971407 -401.970463 -402.013973  33.629 -1821.081946 -1831.448395 -1841.524307 -1699.283077
75151    gdb_75152              CC1=NCC(C)(O1)C#C       2.89134    1.207350    1.148330   1.1913   79.18 -0.2470  0.0225  0.2695  1185.1165  0.145387 -401.945691 -401.936416 -401.935471 -401.979891  34.299 -1799.313032 -1809.491227 -1819.566512 -1677.896315
75152    gdb_75153              CC1=NCC(C)(O1)C#N       2.87178    1.220850    1.159360   3.3550   73.98 -0.2667  0.0029  0.2697  1157.0578  0.135031 -418.051269 -418.042333 -418.041389 -418.085279  32.274 -1716.960005 -1726.461747 -1735.944663 -1601.801436
75153    gdb_75154              CC1(CN=C(N)O1)C=O       3.44104    1.121730    1.087470   2.9748   70.43 -0.2346 -0.0318  0.2028  1169.0713  0.135041 -455.182964 -455.174057 -455.173112 -455.216773  32.724 -1662.923950 -1672.443262 -1681.925550 -1547.383228
75154    gdb_75155              CC1=CCC(C)(C1)C=O       2.54700    1.194860    1.104890   2.6121   84.84 -0.2333 -0.0173  0.2160  1259.6151  0.180872 -387.127862 -387.118356 -387.117412 -387.162373  35.461 -2061.888525 -2074.588052 -2086.442952 -1920.918628
75155    gdb_75156              CC1=CCC(O)(C1)C=O       2.81357    1.145410    1.080590   2.9687   77.91 -0.2414 -0.0273  0.2141  1230.7749  0.156882 -423.054055 -423.044694 -423.043750 -423.088678  34.550 -1879.240735 -1890.253518 -1900.922426 -1751.456058
75156    gdb_75157              CC1=NCC(C)(O1)C=O       3.37410    1.106550    1.075310   1.8090   73.88 -0.2506 -0.0349  0.2157  1211.1209  0.145316 -439.126931 -439.117636 -439.116692 -439.161431  33.215 -1776.366910 -1786.531928 -1796.607840 -1654.882423
75157    gdb_75158                CC1=CCC(=CCC1)C       2.75128    1.184570    0.933020   0.0420   94.36 -0.2236  0.0265  0.2501  1378.0129  0.206056 -351.179894 -351.170449 -351.169505 -351.213857  36.493 -2230.872306 -2245.387844 -2258.428736 -2076.443596
75158    gdb_75159                CC1=CCOC(=NC1)C       2.98357    1.254550    0.997090   1.6761   82.73 -0.2272  0.0041  0.2313  1264.4718  0.170598 -403.164495 -403.155327 -403.154383 -403.198418  34.113 -1936.271891 -1948.294336 -1959.556240 -1801.310393
75159    gdb_75160               CC1=CCC(C1)C1CC1       3.49682    0.982340    0.857770   0.2650   92.00 -0.2241  0.0368  0.2609  1460.6052  0.206499 -351.165618 -351.156521 -351.155577 -351.199739  35.094 -2221.913988 -2236.647899 -2249.688791 -2067.584424
75160    gdb_75161               CC1=CCC(C1)C1CO1       3.54972    0.998200    0.865170   1.6195   84.87 -0.2299  0.0305  0.2604  1404.9966  0.182588 -387.088832 -387.079958 -387.079014 -387.122968  33.344 -2037.396849 -2050.492962 -2062.347862 -1896.191636
75161    gdb_75162               CC1=CCC(C1)N1CC1       4.24064    0.942510    0.805400   0.9679   89.50 -0.2249  0.0344  0.2593  1480.8450  0.194657 -367.201290 -367.192357 -367.191413 -367.235238  34.143 -2095.694317 -2109.641960 -2122.089856 -1947.633569
75162    gdb_75163               CC1=NCC(O1)C1CC1       3.99703    1.009160    0.857100   1.5896   80.60 -0.2374  0.0338  0.2712  1391.6339  0.171500 -403.165226 -403.156409 -403.155465 -403.199717  32.480 -1936.730600 -1948.973301 -1960.235205 -1802.125527
75163    gdb_75164               CC1=NCC(O1)C1CN1       3.17289    1.235370    1.034070   1.9198   75.83 -0.2450  0.0227  0.2677  1210.7419  0.160585 -419.204366 -419.195825 -419.194881 -419.238299  31.314 -1812.687131 -1824.213844 -1834.882752 -1684.109282
75164    gdb_75165               CC1=NCC(O1)C1CO1       3.01719    1.324020    1.110010   2.5355   72.37 -0.2433  0.0292  0.2725  1147.4119  0.147671 -439.085573 -439.077138 -439.076194 -439.119494  30.540 -1750.414393 -1761.119069 -1771.194981 -1628.566578
75165    gdb_75166               CC1=CCC(C=O)C1=O       2.80107    1.300300    1.020980   2.9934   76.55 -0.2468 -0.0531  0.1937  1185.9820  0.134678 -421.883840 -421.875091 -421.874147 -421.917999  31.201 -1772.771911 -1782.391624 -1791.874540 -1658.067031
75166    gdb_75167               CC1=CCN(C=N)C1=O       3.18409    1.352200    0.960400   5.3624   79.62 -0.2376 -0.0352  0.2024  1198.9447  0.136157 -418.059844 -418.051114 -418.050170 -418.093651  31.208 -1722.340895 -1731.971903 -1741.454819 -1607.054942
75167    gdb_75168               CC1=CCN(C=O)C1=N       3.13794    1.372420    0.966220   4.8998   78.62 -0.2464 -0.0356  0.2108  1182.8212  0.136772 -418.066519 -418.058087 -418.057143 -418.099716  30.782 -1726.529518 -1736.347523 -1745.830439 -1610.860784
75168    gdb_75169               CC1=CCN(C1=O)C=O       3.19063    1.353360    0.961580   6.1844   74.42 -0.2478 -0.0486  0.1992  1175.7919  0.123811 -437.959935 -437.951413 -437.950469 -437.993489  30.228 -1671.918037 -1680.791014 -1689.680934 -1563.210888
75169    gdb_75170        NC1=[NH+]C[C-](C=O)C1=O       3.09938    1.339430    0.940750  10.8905   77.59 -0.1906 -0.0513  0.1393  1161.9885  0.113039 -453.979404 -453.971211 -453.970267 -454.012204  30.222 -1535.530838 -1543.721086 -1552.018010 -1432.727921
75170    gdb_75171                CC1=CCC(CC#C)C1       4.25941    0.865390    0.802510   0.9465   90.71 -0.2282  0.0321  0.2603  1499.6143  0.181615 -349.946530 -349.937104 -349.936160 -349.980965  35.635 -2084.776916 -2097.527271 -2109.382171 -1944.015352
75171    gdb_75172                CC1=CCC(CC#N)C1       4.22003    0.870230    0.809420   4.3676   85.46 -0.2407  0.0203  0.2610  1463.0132  0.171454 -366.055673 -366.046635 -366.045690 -366.089909  33.494 -2004.660959 -2016.765608 -2028.026884 -1870.151895
75172    gdb_75173                CC1=CCN(C1)CC#N       3.20321    1.013280    0.945570   3.2947   81.99 -0.2226  0.0172  0.2398  1330.5269  0.159375 -382.086899 -382.077861 -382.076917 -382.121158  32.851 -1875.651384 -1886.866852 -1897.535760 -1747.534126
75173    gdb_75174                CC1=NCC(CC#C)O1       3.27804    1.056580    0.849620   0.7980   78.72 -0.2436  0.0275  0.2711  1359.2492  0.146472 -401.943836 -401.934714 -401.933770 -401.978536  33.025 -1798.149002 -1808.423207 -1818.499119 -1677.046040
75174    gdb_75175                CC1=NCC(CC#N)O1       3.25125    1.071880    0.859900   2.8375   73.77 -0.2593  0.0146  0.2740  1320.3727  0.136210 -418.051429 -418.042689 -418.041745 -418.085927  30.928 -1717.060407 -1726.685140 -1736.168056 -1602.208062
75175    gdb_75176                CC1=CCC(CC1)C#C       4.46274    0.934820    0.802870   0.8540   91.79 -0.2324  0.0278  0.2603  1456.7047  0.182475 -349.951497 -349.942356 -349.941411 -349.985060  35.358 -2087.893753 -2100.822948 -2112.677221 -1946.585001
75176    gdb_75177                CC1=CCC(CC1)C#N       4.45290    0.937620    0.804440   4.3558   86.26 -0.2460  0.0138  0.2598  1425.5386  0.172337 -366.060521 -366.051751 -366.050806 -366.093906  33.228 -2007.703123 -2019.975944 -2031.237220 -1872.660048
75177    gdb_75178                CC1=CCC(NC1)C#N       4.57344    0.960470    0.823380   4.7034   82.68 -0.2419  0.0091  0.2510  1384.4882  0.160822 -382.094229 -382.085532 -382.084588 -382.127564  32.704 -1880.251025 -1891.680474 -1902.349382 -1751.553949
75178    gdb_75179                CC1=CCC(OC1)C#C       4.70648    0.977520    0.837890   1.5779   85.04 -0.2401  0.0197  0.2597  1380.8425  0.158109 -385.864822 -385.855903 -385.854959 -385.898222  33.869 -1897.171178 -1908.461947 -1919.130855 -1768.875080
75179    gdb_75180                CC1=CCC(OC1)C#N       4.70024    0.980360    0.839510   5.0270   79.58 -0.2552  0.0035  0.2587  1350.9689  0.147831 -401.971218 -401.962643 -401.961699 -402.004461  31.840 -1815.331454 -1825.948906 -1836.024818 -1693.314211
75180    gdb_75181                CC1=NCC(CO1)C#C       4.86374    0.991600    0.853530   1.2674   80.45 -0.2414  0.0250  0.2664  1339.3145  0.147310 -401.939658 -401.930823 -401.929879 -401.973188  32.813 -1795.527270 -1805.981570 -1816.057482 -1673.690122
75181    gdb_75182                CC1=NCC(CO1)C#N       4.85698    0.994000    0.854820   3.1318   75.24 -0.2616  0.0087  0.2703  1309.8016  0.137013 -418.046246 -418.037767 -418.036822 -418.079601  30.754 -1713.808028 -1723.596541 -1733.078829 -1598.238440
75182    gdb_75183                CC1=CCC(CC1)C=O       4.23092    0.895570    0.781220   2.9165   86.42 -0.2369 -0.0186  0.2183  1485.8793  0.182439 -387.129210 -387.120039 -387.119095 -387.163610  34.134 -2062.734407 -2075.644150 -2087.499050 -1921.694857
75183    gdb_75184                CC1=CCC(OC1)C=O       4.40263    0.971950    0.822480   2.9909   78.81 -0.2441 -0.0275  0.2166  1387.4825  0.157856 -423.046123 -423.037134 -423.036190 -423.080270  32.800 -1874.263334 -1885.509550 -1896.178458 -1746.179962
75184    gdb_75185                CC1=CCN(CC1)C=O       3.75929    1.021490    0.878490   4.0582   83.97 -0.2367  0.0192  0.2560  1360.7902  0.172184 -403.198230 -403.189492 -403.188547 -403.231929  32.740 -1957.440907 -1969.733181 -1980.994457 -1822.338847
75185    gdb_75186                CC1=NCC(CO1)C=O       4.60623    0.943410    0.825500   2.1612   75.81 -0.2483 -0.0358  0.2124  1372.4979  0.147219 -439.115434 -439.106576 -439.105632 -439.149719  31.641 -1769.152439 -1779.591679 -1789.667591 -1647.533037
75186    gdb_75187                CC1=CCC(C1)NC=O       3.94686    0.883500    0.809470   3.9014   83.51 -0.2402  0.0206  0.2608  1469.6005  0.171349 -403.198294 -403.189124 -403.188180 -403.233406  33.598 -1957.481068 -1969.502257 -1980.764161 -1823.265678
75187    gdb_75188                CC1=CCC(C1)OC=O       3.84158    0.858160    0.781290   4.1712   80.01 -0.2425  0.0122  0.2547  1496.7411  0.158264 -423.071730 -423.062655 -423.061711 -423.107016  32.597 -1890.331957 -1901.524207 -1912.193115 -1762.963318
75188    gdb_75189                CC1=CCC(CC=O)C1       4.95118    0.765630    0.693360   2.9703   85.95 -0.2335 -0.0188  0.2147  1637.6543  0.181338 -387.123932 -387.114407 -387.113463 -387.159346  34.532 -2059.422415 -2072.110019 -2083.964919 -1919.019158
75189    gdb_75190                CC1=CCN(C1)CC=O       3.73465    0.864470    0.728700   3.0331   83.08 -0.2135 -0.0224  0.1911  1550.7000  0.169153 -403.156853 -403.147422 -403.146478 -403.191944  33.804 -1931.476467 -1943.333877 -1954.595781 -1797.247899
75190    gdb_75191                CC1=NCC(CC=O)O1       3.64960    0.927440    0.780740   1.5974   74.11 -0.2483 -0.0281  0.2202  1438.7745  0.146327 -439.121581 -439.112393 -439.111449 -439.157187  31.910 -1773.009737 -1783.241899 -1793.317811 -1652.219274
75191    gdb_75192                CC1=NCC(OC=N)O1       3.52442    1.014120    0.866230   3.3725   72.41 -0.2633  0.0118  0.2751  1346.6164  0.135631 -455.170714 -455.161959 -455.161015 -455.205220  30.836 -1655.236965 -1664.851658 -1674.334574 -1540.133617
75192    gdb_75193                CC1=NCC(OC=O)O1       3.65902    0.985490    0.849910   3.3594   67.73 -0.2696 -0.0066  0.2631  1338.7992  0.123328 -475.072742 -475.064158 -475.063214 -475.107113  29.880 -1606.029592 -1614.863036 -1623.752956 -1497.579094
75193    gdb_75194                NC1=NCC(OC=N)O1       3.63164    1.019830    0.874390   2.9898   68.85 -0.2364  0.0134  0.2498  1307.2002  0.125391 -471.226560 -471.218177 -471.217232 -471.260484  30.294 -1541.676661 -1550.635607 -1559.524900 -1432.585477
75194    gdb_75195                NC1=NCC(OC=O)O1       3.77274    0.991340    0.858080   2.8965   64.19 -0.2425 -0.0052  0.2373  1298.5500  0.113069 -491.128718 -491.120496 -491.119552 -491.162526  29.364 -1492.550864 -1500.722286 -1509.019210 -1390.124453
75195    gdb_75196             CC12CN=C(N)C1(C)O2       2.57753    1.673450    1.189670   2.2128   76.75 -0.2268  0.0218  0.2486  1086.6500  0.158739 -419.220754 -419.211811 -419.210867 -419.253593  34.544 -1822.970748 -1834.245203 -1844.914111 -1693.706404
75196    gdb_75197               CC1=CCC2(C)CC12C       2.44292    1.575750    1.162650   0.2691   91.60 -0.2138  0.0326  0.2465  1186.4742  0.204964 -351.175162 -351.165697 -351.164752 -351.208379  37.266 -2227.902934 -2242.405922 -2255.446186 -2073.006102
75197    gdb_75198               CC1=CCC2(C)CC12O       2.49376    1.604210    1.186400   1.2679   84.46 -0.2176  0.0280  0.2455  1136.6247  0.181056 -387.099755 -387.090417 -387.089473 -387.132960  36.268 -2044.251130 -2057.056078 -2068.910978 -1902.461706
75198    gdb_75199               CC1=CCC2(C)NC12C       2.49657    1.593170    1.158190   1.6286   88.15 -0.2178  0.0282  0.2460  1168.3549  0.193423 -367.217596 -367.208247 -367.207303 -367.250752  36.544 -2105.926479 -2119.613078 -2132.060974 -1957.368743
75199    gdb_75200               CC1=CCC2(C)OC12C       2.54189    1.605640    1.153560   1.7323   84.12 -0.2289  0.0166  0.2455  1153.5491  0.180398 -387.105823 -387.096441 -387.095497 -387.139120  36.096 -2048.058854 -2060.836192 -2072.691092 -1906.327161
75200    gdb_75201               CC1=CCC2(O)CC12C       2.47887    1.600890    1.180870   1.1327   84.46 -0.2170  0.0291  0.2461  1133.1894  0.181207 -387.099199 -387.089957 -387.089013 -387.132232  36.195 -2043.902235 -2056.767424 -2068.622324 -1902.004879
75201    gdb_75202               CC1=CCC2(O)CC12O       2.52722    1.633700    1.211630   2.2122   76.88 -0.2235  0.0214  0.2448  1080.5743  0.157571 -423.022174 -423.013233 -423.012289 -423.054949  34.934 -1859.235121 -1870.511458 -1881.180366 -1730.290807
75202    gdb_75203               NC1=NCC2(O)CC12O       2.57146    1.696280    1.245040   1.7550   69.43 -0.2209  0.0333  0.2542  1016.9371  0.135542 -455.138912 -455.130089 -455.129145 -455.171932  33.730 -1635.280924 -1644.852946 -1654.335862 -1519.245097
75203    gdb_75204               CC1=CCC2(C)CC1C2       3.40769    1.311430    1.131220   0.1523   91.40 -0.2200  0.0323  0.2523  1204.1309  0.206900 -351.171764 -351.163251 -351.162307 -351.204031  34.860 -2225.770658 -2240.871035 -2253.911927 -2070.277693
75204    gdb_75205               CC1=CCC2(C)CC1O2       3.53857    1.349000    1.163400   1.5574   83.92 -0.2249  0.0186  0.2435  1152.6019  0.182672 -387.095930 -387.087552 -387.086608 -387.128195  33.587 -2041.850908 -2055.258265 -2067.113165 -1899.471626
75205    gdb_75206               CC1=CCC2(O)CC1C2       3.45698    1.325740    1.141910   1.2866   83.97 -0.2251  0.0272  0.2523  1148.6381  0.183360 -387.099828 -387.091587 -387.090643 -387.131865  33.703 -2044.296938 -2057.790264 -2069.645164 -1901.774584
75206    gdb_75207               CC1=CCC2(C)CC2C1       3.33780    1.204830    1.023430   0.2600   92.04 -0.2258  0.0347  0.2604  1289.7556  0.206482 -351.176717 -351.167748 -351.166804 -351.209736  35.708 -2228.878710 -2243.692942 -2256.733835 -2073.857632
75207    gdb_75208               CC1=CCC2(C)OC2C1       3.50945    1.218760    1.019020   1.7714   84.77 -0.2317  0.0317  0.2634  1255.0772  0.182113 -387.108355 -387.099527 -387.098583 -387.141405  34.326 -2049.647707 -2062.772685 -2074.627585 -1907.761019
75208    gdb_75209               CC1=CCC2(O)CC2C1       3.39099    1.215550    1.031440   1.0990   84.60 -0.2297  0.0309  0.2606  1234.2360  0.182775 -387.101125 -387.092439 -387.091495 -387.133869  34.611 -2045.110817 -2058.324901 -2070.179801 -1903.032112
75209    gdb_75210               CC1=NCC2(C)CC2O1       3.51500    1.289580    1.091230   1.6288   80.39 -0.2356  0.0339  0.2695  1185.7012  0.170870 -403.163060 -403.154332 -403.153388 -403.196211  33.414 -1935.371415 -1947.669964 -1958.931868 -1799.925480
75210    gdb_75211               CC1=NCC2(O)CC2O1       3.59098    1.301500    1.100100   1.5914   73.06 -0.2350  0.0290  0.2640  1131.4492  0.147125 -439.085723 -439.077292 -439.076348 -439.118540  32.315 -1750.508519 -1761.215705 -1771.291617 -1627.967934
75211    gdb_75212               CC1=CCC2(C)CCC12       2.58376    1.484820    1.193760   0.1851   91.06 -0.2240  0.0336  0.2576  1180.3326  0.206347 -351.174995 -351.166123 -351.165179 -351.207985  35.225 -2227.798140 -2242.673240 -2255.714132 -2072.758863
75212    gdb_75213               CC1=CCC2(C)COC12       2.65498    1.514660    1.213210   1.6401   83.76 -0.2347  0.0207  0.2554  1135.3235  0.182647 -387.097334 -387.088675 -387.087730 -387.130292  33.498 -2042.731930 -2055.962957 -2067.817230 -1900.787512
75213    gdb_75214               CC1=CCC2(C)OCC12       2.74439    1.470160    1.211840   1.7167   84.02 -0.2317  0.0267  0.2584  1139.0413  0.182410 -387.102002 -387.093356 -387.092412 -387.134856  33.654 -2045.661142 -2058.900327 -2070.755227 -1903.651463
75214    gdb_75215               CC1=CCC2(O)CCC12       2.60585    1.496740    1.203680   1.1232   83.94 -0.2269  0.0313  0.2581  1135.2121  0.182515 -387.100732 -387.091999 -387.091055 -387.133914  34.219 -2044.864206 -2058.048797 -2069.903697 -1903.060349
75215    gdb_75216               CC1=CCC2(O)COC12       2.72231    1.520370    1.209510   2.5022   76.68 -0.2378  0.0140  0.2518  1092.1720  0.158888 -423.021829 -423.013412 -423.012468 -423.054625  32.408 -1859.018630 -1870.623782 -1881.292690 -1730.087494
75216    gdb_75217               NC1=NCC2(O)COC12       2.79480    1.573160    1.243820   0.8902   68.98 -0.2333  0.0149  0.2482  1025.2940  0.137157 -455.134694 -455.126720 -455.125776 -455.167080  30.923 -1632.634091 -1642.738868 -1652.221784 -1516.200423
75217    gdb_75218              CC1=CCC2(CC12)C#C       3.65060    1.143740    1.033500   1.0113   89.09 -0.2240  0.0201  0.2441  1230.7756  0.158532 -348.730589 -348.722054 -348.721110 -348.763265  33.618 -1949.614615 -1961.146975 -1971.815883 -1821.120224
75218    gdb_75219              CC1=CCC2(CC12)C#N       3.64805    1.152060    1.037910   4.5308   83.25 -0.2433  0.0041  0.2474  1201.3452  0.148493 -364.839022 -364.830889 -364.829945 -364.871505  31.342 -1869.053127 -1879.948566 -1890.024478 -1746.815001
75219    gdb_75220              CC1=CCC2(NC12)C#C       3.80464    1.148550    1.029870   1.1958   85.85 -0.2258  0.0133  0.2390  1213.0853  0.147119 -364.769640 -364.761233 -364.760289 -364.802255  32.775 -1825.515297 -1836.238799 -1846.314711 -1703.360003
75220    gdb_75221              CC1=CCC2(NC12)C#N       3.78712    1.157510    1.036020   3.5625   80.12 -0.2488 -0.0040  0.2449  1183.3705  0.136922 -380.875898 -380.867874 -380.866929 -380.908327  30.590 -1743.588977 -1753.663634 -1763.145923 -1627.694340
75221    gdb_75222              CC1=CCC2(OC12)C#C       3.95885    1.145490    1.025080   1.9062   81.53 -0.2393  0.0014  0.2406  1200.8160  0.134146 -384.651004 -384.642668 -384.641723 -384.683616  32.102 -1763.341078 -1773.220580 -1782.702868 -1647.921465
75222    gdb_75223              CC1=CCC2(OC12)C#N       3.94677    1.153210    1.029940   4.5648   75.87 -0.2594 -0.0169  0.2425  1171.9707  0.123870 -400.755866 -400.747890 -400.746946 -400.788301  30.006 -1680.538755 -1689.754980 -1698.644900 -1571.385447
75223    gdb_75224              CC1=NCC2(CN12)C#C       3.80653    1.210400    1.090700   1.2888   80.84 -0.2417  0.0023  0.2440  1150.3846  0.135322 -380.829102 -380.820859 -380.819914 -380.861632  31.646 -1714.224066 -1724.161299 -1733.643587 -1598.392807
75224    gdb_75225              CC1=NCC2(CN12)C#N       3.79447    1.219270    1.096050   3.8162   75.25 -0.2641 -0.0155  0.2485  1122.1537  0.125048 -396.934138 -396.926259 -396.925314 -396.966488  29.533 -1631.530930 -1640.807396 -1649.696688 -1521.964094
75225    gdb_75226              NC1=NCC2(CN12)C#N       3.84918    1.242430    1.110980   4.0310   71.74 -0.2460  0.0001  0.2460  1080.5037  0.114833 -412.993109 -412.985550 -412.984606 -413.024986  29.060 -1519.931592 -1528.519680 -1536.816604 -1416.445318
75226    gdb_75227              NC1=NCC2(OC12)C#C       4.17006    1.172200    1.053920   2.0285   74.37 -0.2379  0.0016  0.2395  1128.2789  0.112471 -416.764177 -416.756345 -416.755400 -416.796214  30.533 -1537.149811 -1545.567217 -1553.863514 -1434.124129
75227    gdb_75228              NC1=NCC2(OC12)C#N       4.15726    1.179980    1.058820   4.4845   68.89 -0.2538 -0.0182  0.2356  1099.9600  0.102086 -432.867757 -432.860268 -432.859324 -432.899622  28.513 -1453.543022 -1461.286483 -1468.990411 -1356.786782
75228    gdb_75229              CC1=CCC2(CC12)C=O       3.47755    1.152320    1.030750   3.2484   83.26 -0.2335 -0.0159  0.2176  1223.1435  0.158968 -385.913801 -385.905431 -385.904487 -385.946633  32.112 -1927.905941 -1939.541213 -1950.210121 -1799.253418
75229    gdb_75230              CC1=CCC2(NC12)C=O       3.59208    1.154690    1.031470   2.6863   80.49 -0.2405 -0.0284  0.2121  1205.0264  0.147376 -401.951893 -401.943663 -401.942718 -401.984625  31.299 -1803.204842 -1814.038785 -1824.114070 -1680.866943
75230    gdb_75231              CC1=CCC2(OC12)C=O       3.70294    1.151810    1.029830   2.7632   75.85 -0.2488 -0.0367  0.2122  1191.8739  0.134451 -421.833435 -421.825218 -421.824274 -421.866216  30.773 -1741.142320 -1751.095867 -1760.578783 -1625.572732
75231    gdb_75232              CC1=NCC2(CN12)C=O       3.68693    1.214450    1.077670   3.0940   74.46 -0.2527 -0.0370  0.2157  1146.4326  0.135540 -418.010169 -418.001996 -418.001052 -418.042985  30.376 -1691.169385 -1701.149916 -1710.632832 -1575.261571
75232    gdb_75233              NC1=NCC2(OC12)C=O       3.83426    1.185990    1.057540   3.7483   68.30 -0.2449 -0.0452  0.1997  1119.2212  0.112658 -453.944652 -453.936900 -453.935956 -453.976927  29.278 -1513.723645 -1522.190624 -1530.487548 -1410.591286
75233    gdb_75234              CC1=CCC2(C1=O)CC2       2.97030    1.456340    1.072110   3.1242   83.68 -0.2350 -0.0358  0.1992  1158.5686  0.159299 -385.931402 -385.922862 -385.921918 -385.964674  32.277 -1938.950727 -1950.479322 -1961.148230 -1810.574308
75234    gdb_75235              CC1=CCC2(CN2)C1=O       3.02468    1.450520    1.068300   4.4082   80.18 -0.2309 -0.0430  0.1880  1142.0729  0.147883 -401.964977 -401.956550 -401.955606 -401.998240  31.462 -1811.415170 -1822.125494 -1832.201406 -1689.410478
75235    gdb_75236              CC1=CCC2(CO2)C1=O       3.05823    1.457960    1.070200   3.8445   76.35 -0.2386 -0.0525  0.1861  1122.7485  0.135072 -421.846951 -421.838617 -421.837673 -421.880181  30.751 -1749.623731 -1759.503861 -1768.986777 -1634.335895
75236    gdb_75237              CC1=CNC2(C1=O)CC2       3.05924    1.475420    1.088750   4.1879   81.45 -0.2074 -0.0251  0.1823  1128.6224  0.147915 -401.980037 -401.971568 -401.970624 -402.013112  32.006 -1820.865456 -1831.549424 -1841.625336 -1698.742792
75237    gdb_75238              C1CC12CN=C(C2=O)N       3.04287    1.504210    1.100470   0.7730   76.32 -0.2363 -0.0498  0.1865  1090.5606  0.137279 -418.041141 -418.033026 -418.032081 -418.073677  31.188 -1710.604594 -1720.621520 -1730.103809 -1594.521077
75238    gdb_75239              NC1=NCC2(CN2)C1=O       3.09675    1.499790    1.097000   1.6530   72.83 -0.2345 -0.0587  0.1758  1073.5504  0.125812 -434.074401 -434.066388 -434.065444 -434.106935  30.390 -1582.871372 -1592.063124 -1600.953044 -1473.163974
75239    gdb_75240              NC1=NCC2(CO2)C1=O       3.13231    1.506140    1.098540   1.4998   68.89 -0.2395 -0.0703  0.1692  1054.9761  0.113001 -453.954354 -453.946445 -453.945501 -453.986831  29.682 -1519.811738 -1528.180198 -1536.477122 -1416.806135
75240    gdb_75241               CC1=CCC2(CC1)CC2       3.48048    1.133580    0.991470   0.2255   92.19 -0.2259  0.0365  0.2625  1317.0400  0.207117 -351.173167 -351.164447 -351.163502 -351.206098  34.975 -2226.651053 -2241.621535 -2254.661800 -2071.574754
75241    gdb_75242               CC1=CCC2(CC2)OC1       3.59324    1.193770    1.043840   1.1916   85.14 -0.2343  0.0291  0.2634  1241.5023  0.182642 -387.091213 -387.082663 -387.081719 -387.124045  33.717 -2038.890948 -2052.190373 -2064.045273 -1896.867463
75242    gdb_75243               CC1=CCC2(CO2)CC1       3.58291    1.157310    1.006610   1.6623   85.10 -0.2308  0.0319  0.2627  1265.0869  0.183034 -387.099244 -387.090724 -387.089779 -387.132168  33.406 -2043.930472 -2057.248723 -2069.102996 -1901.964719
75243    gdb_75244               CC1=NCC2(CC2)CO1       3.68685    1.208920    1.065700   1.7354   80.77 -0.2374  0.0348  0.2721  1206.7059  0.171915 -403.161302 -403.152858 -403.151913 -403.194242  32.478 -1934.268255 -1946.745016 -1958.006293 -1798.689915
75244    gdb_75245               CC1=NCC2(CN2)CO1       3.74133    1.222460    1.074190   1.6416   77.30 -0.2415  0.0307  0.2722  1180.0168  0.160659 -419.201922 -419.193605 -419.192661 -419.234872  31.554 -1811.153499 -1822.820774 -1833.489682 -1681.958808
75245    gdb_75246               CC1=NCC2(CO2)CO1       3.81896    1.226440    1.071770   2.5058   73.81 -0.2436  0.0284  0.2720  1163.2553  0.147704 -439.083605 -439.075357 -439.074413 -439.116548  30.927 -1749.179455 -1760.001475 -1770.077387 -1626.717936
75246    gdb_75247               CC1=CCC2(C1)CCC2       3.43747    1.110800    0.997230   0.2470   91.53 -0.2244  0.0347  0.2590  1324.6908  0.206619 -351.169139 -351.160370 -351.159426 -351.202482  34.590 -2224.123447 -2239.063181 -2252.104073 -2069.305681
75247    gdb_75248               CC1=CCC2(CCO2)C1       3.76742    1.104100    1.011840   1.5990   84.76 -0.2288  0.0330  0.2618  1282.6277  0.182594 -387.096704 -387.088031 -387.087087 -387.130445  33.083 -2042.336600 -2055.558842 -2067.413742 -1900.883521
75248    gdb_75249               CC1=CCC2(C1)COC2       3.79276    1.059300    0.971550   2.1021   84.14 -0.2336  0.0262  0.2599  1304.1089  0.182839 -387.088325 -387.079639 -387.078695 -387.122513  32.724 -2037.078702 -2050.292786 -2062.147686 -1895.906119
75249    gdb_75250               CC1=NCC2(O1)CCC2       3.98324    1.134880    1.040110   1.5239   79.99 -0.2366  0.0332  0.2697  1238.8840  0.171571 -403.172786 -403.164325 -403.163381 -403.206385  32.005 -1941.474568 -1953.940662 -1965.202566 -1806.309757
75250    gdb_75251               CC1=NCC2(O1)COC2       3.98813    1.140280    1.031910   0.9412   72.62 -0.2492  0.0228  0.2720  1198.1890  0.147663 -439.088752 -439.080462 -439.079518 -439.122388  30.252 -1752.409244 -1763.204909 -1773.280821 -1630.382589
75251    gdb_75252             C1C2(COC2)OC(=N1)N       4.05996    1.156230    1.044000   1.9627   69.01 -0.2290  0.0519  0.2809  1156.2198  0.137302 -455.144387 -455.136417 -455.135473 -455.177641  29.790 -1638.716536 -1648.823823 -1658.306739 -1522.827546
75252    gdb_75253             CC1=CCC23CC(C2)C13       2.95120    1.606930    1.274140   0.2559   89.09 -0.2289  0.0246  0.2535  1076.6286  0.184514 -349.899498 -349.892096 -349.891152 -349.930832  30.997 -2055.263912 -2069.284346 -2081.139246 -1912.556443
75253    gdb_75254             CC1=CCC23CC(O2)C13       3.09003    1.633390    1.298380   1.7614   81.74 -0.2275  0.0217  0.2493  1033.0013  0.159679 -385.818005 -385.810669 -385.809725 -385.849339  30.098 -1867.793089 -1880.077205 -1890.746113 -1738.200558
75254    gdb_75255               CC1=CCC23CC12CC3       2.64737    1.687670    1.343020   0.2781   87.66 -0.2104  0.0273  0.2378  1063.3325  0.183945 -349.933876 -349.925974 -349.925030 -349.965703  32.216 -2076.836417 -2090.543096 -2102.397996 -1934.438310
75255    gdb_75256               CC1=CCC23CC12CO3       2.79571    1.668490    1.372440   1.7980   80.00 -0.2217  0.0170  0.2387  1017.4890  0.159947 -385.845593 -385.837972 -385.837028 -385.877210  30.650 -1885.104807 -1897.210083 -1907.878991 -1755.689861
75256    gdb_75257               CC1=CCC23CC12OC3       2.63127    1.776180    1.397830   1.6206   80.11 -0.2188  0.0151  0.2339  1007.2473  0.159907 -385.845672 -385.838027 -385.837083 -385.877331  30.642 -1885.154380 -1897.244596 -1907.913504 -1755.765789
75257    gdb_75258               CC1=CCC23CCC12N3       2.71135    1.699410    1.328870   1.7614   84.10 -0.2040  0.0146  0.2186  1047.2241  0.172448 -365.972830 -365.965036 -365.964092 -366.004584  31.563 -1952.676231 -1965.561501 -1976.823405 -1816.609690
75258    gdb_75259               CC1=CCC23CCC12O3       2.77004    1.707390    1.316370   1.9934   80.38 -0.2231  0.0111  0.2342  1036.3588  0.159475 -385.855400 -385.847668 -385.846724 -385.887145  30.953 -1891.258788 -1903.294410 -1913.963318 -1761.924163
75259    gdb_75260               NC1=NCC23CCC12O3       2.90963    1.745310    1.361570   2.1616   73.07 -0.2268  0.0173  0.2442   970.2635  0.137905 -417.967815 -417.960575 -417.959631 -417.999018  29.374 -1664.591869 -1675.157866 -1684.640782 -1547.671882
75260    gdb_75261                CC1=CCC2=CCCC12       2.74552    1.561320    1.054600   0.3432   90.84 -0.2211  0.0299  0.2510  1181.8818  0.184560 -349.986261 -349.978271 -349.977326 -350.018461  31.950 -2109.708476 -2123.359934 -2135.214207 -1967.544429
75261    gdb_75262                CC1=CCC2=CCOC12       2.70826    1.693070    1.113730   1.2932   83.77 -0.2292  0.0186  0.2478  1107.8021  0.160376 -385.902505 -385.894660 -385.893716 -385.934747  30.445 -1920.817599 -1932.782313 -1943.451221 -1791.794846
75262    gdb_75263                CC1=NCC2=NCCN12       3.03739    1.640320    1.096990   3.1614   79.35 -0.2102  0.0037  0.2139  1090.8392  0.150186 -398.166980 -398.159083 -398.158138 -398.199631  29.329 -1777.298761 -1788.341037 -1798.416321 -1654.549843
75263    gdb_75264              CC1=CCC2C(C#C)C12       2.21998    1.585250    1.334460   0.7842   86.68 -0.2187  0.0225  0.2411  1087.0252  0.158820 -348.727991 -348.719527 -348.718583 -348.760766  33.078 -1947.984346 -1959.561260 -1970.230168 -1819.552079
75264    gdb_75265              CC1=CCC2C(C#N)C12       2.23003    1.613450    1.351550   4.1012   81.35 -0.2373  0.0070  0.2443  1057.1770  0.148606 -364.836896 -364.828794 -364.827850 -364.869537  30.927 -1867.719043 -1878.633934 -1888.709846 -1745.580063
75265    gdb_75266              CC1=CCN2C(C#C)C12       2.32632    1.588570    1.356850   1.5654   83.32 -0.2155  0.0116  0.2271  1057.4418  0.146973 -364.762853 -364.754538 -364.753594 -364.795480  32.176 -1821.256394 -1832.037626 -1842.113538 -1699.108629
75266    gdb_75267              CC1=CCN2C(C#N)C12       2.33331    1.620920    1.377450   3.1917   78.01 -0.2376 -0.0054  0.2321  1026.7977  0.136662 -380.869743 -380.861763 -380.860819 -380.902256  30.102 -1739.726659 -1749.828927 -1759.311843 -1623.884733
75267    gdb_75268              CC1=NCC2C(C#C)N12       2.28572    1.730880    1.431570   1.2756   78.69 -0.2346  0.0005  0.2350  1003.5566  0.135514 -380.827650 -380.819452 -380.818508 -380.860269  31.185 -1713.312923 -1723.278393 -1732.761309 -1597.537513
75268    gdb_75269              CC1=NCC2C(C#N)N12       2.30552    1.745100    1.440190   3.5274   73.60 -0.2588 -0.0176  0.2412   979.5630  0.125133 -396.932055 -396.924199 -396.923255 -396.964537  29.145 -1630.223829 -1639.514727 -1648.404647 -1520.739824
75269    gdb_75270              NC1=NCC2C(C#N)N12       2.36325    1.752060    1.471370   4.0724   70.37 -0.2388 -0.0038  0.2351   945.4813  0.114863 -412.990117 -412.982561 -412.981617 -413.022103  28.754 -1518.054085 -1526.644056 -1534.940980 -1414.636209
75270    gdb_75271              CC1=CCC2C(C=O)C12       2.40494    1.358000    1.125410   3.4530   82.45 -0.2254 -0.0174  0.2080  1174.7409  0.159169 -385.905834 -385.897446 -385.896502 -385.938901  31.877 -1922.906577 -1934.530553 -1945.199461 -1794.401519
75271    gdb_75272                CC1=CCC2C1N2C=O       2.13243    1.841260    1.312800   3.2673   77.96 -0.2391 -0.0027  0.2363  1040.0230  0.147695 -401.959654 -401.951480 -401.950536 -401.992422  30.709 -1808.074940 -1818.944023 -1829.019935 -1685.759630
75272    gdb_75273              CC1=CCN2C(C=O)C12       2.35224    1.600260    1.461200   1.9742   79.18 -0.2260 -0.0302  0.1958  1022.9572  0.147147 -401.939542 -401.931347 -401.930403 -401.972171  30.911 -1795.454479 -1806.310384 -1816.386296 -1673.051946
75273    gdb_75274               CC1=CCC2C1C2(C)C       2.46370    1.392300    1.185940   0.1873   91.90 -0.2138  0.0299  0.2437  1215.6505  0.205357 -351.171906 -351.162572 -351.161628 -351.205108  36.731 -2225.859764 -2240.444956 -2253.485848 -2070.953520
75274    gdb_75275               CC1=CCC2C1C2(C)O       2.51191    1.393510    1.187550   1.4298   84.54 -0.2111  0.0270  0.2381  1168.9581  0.181514 -387.097023 -387.087938 -387.086994 -387.130019  35.685 -2042.536775 -2055.500483 -2067.355383 -1900.616202
75275    gdb_75276                CC1=CCC2C1CC2=O       2.85087    1.445690    1.142640   2.8649   81.32 -0.2376 -0.0177  0.2199  1122.0355  0.159459 -385.921928 -385.913845 -385.912901 -385.954711  31.239 -1933.005706 -1944.821073 -1955.489981 -1804.322436
75276    gdb_75277                CC1=CCC2C1NC2=O       3.01687    1.429890    1.135800   3.7697   77.62 -0.2424  0.0103  0.2527  1106.5940  0.148964 -401.991661 -401.983717 -401.982773 -402.024167  30.481 -1828.159620 -1839.173031 -1849.248943 -1705.679904
75277    gdb_75278                CC1=CCC2C1OC2=N       3.02786    1.462230    1.146210   2.8643   78.73 -0.2492  0.0039  0.2530  1102.6391  0.148973 -401.970631 -401.962839 -401.961894 -402.002997  30.015 -1814.963106 -1826.071898 -1836.147182 -1692.395538
75278    gdb_75279                CC1=CCC2C1OC2=O       3.04784    1.461750    1.145930   4.2429   73.60 -0.2581 -0.0029  0.2552  1082.7988  0.136982 -421.875163 -421.867531 -421.866587 -421.907432  28.982 -1767.327015 -1777.647656 -1787.130572 -1651.436143
75279    gdb_75280                CC1=CCN2C1CC2=O       3.08599    1.458980    1.141110   3.8458   78.04 -0.2417  0.0091  0.2508  1096.7689  0.148908 -401.983340 -401.975544 -401.974600 -402.015656  29.919 -1822.938118 -1834.044400 -1844.120312 -1700.339174
75280    gdb_75281                CC1=NCC2N1CC2=O       3.14762    1.465340    1.137890   2.0373   73.81 -0.2384 -0.0353  0.2031  1075.0881  0.136487 -418.020989 -418.013131 -418.012187 -418.053705  29.370 -1697.959033 -1708.137229 -1717.620145 -1581.988467
75281    gdb_75282               CC1=CCC2C3CC12C3       2.70527    1.711250    1.284060   0.3183   88.94 -0.2238  0.0227  0.2464  1068.9468  0.184692 -349.896075 -349.888648 -349.887704 -349.927456  31.051 -2053.115949 -2067.120695 -2078.975595 -1910.437973
75282    gdb_75283               CC1=CCC2C3CC12O3       2.71118    1.760450    1.303940   2.0468   81.37 -0.2266  0.0080  0.2347  1025.8504  0.159708 -385.801688 -385.794284 -385.793340 -385.833115  30.282 -1857.554024 -1869.795470 -1880.464378 -1728.019851
75283    gdb_75284               CC1=CCC2C3CC1C23       2.85048    1.662880    1.278360   0.2885   87.05 -0.2208  0.0327  0.2536  1069.7927  0.185134 -349.946117 -349.938565 -349.937621 -349.977723  31.116 -2084.517755 -2098.444062 -2110.298962 -1941.980968
75284    gdb_75285               CC1=CCC2C3OC1C23       2.96276    1.705590    1.316390   1.6230   79.68 -0.2163  0.0146  0.2308  1019.7017  0.160787 -385.862872 -385.855529 -385.854585 -385.894364  29.723 -1895.947535 -1908.227259 -1918.896167 -1766.454150
75285    gdb_75286               CC1=CCC2C3CC2C13       2.95202    1.630590    1.214790   0.0161   88.64 -0.2199  0.0272  0.2471  1093.7564  0.185214 -349.930583 -349.923266 -349.922321 -349.961915  30.508 -2074.770030 -2088.843802 -2100.698074 -1932.061305
75286    gdb_75287               CC1=CCC2C3OC2C13       3.00683    1.622520    1.204370   2.0284   80.62 -0.2313  0.0156  0.2469  1061.1465  0.160611 -385.841832 -385.834628 -385.833684 -385.873148  29.493 -1882.744746 -1895.111693 -1905.780601 -1753.140919
75287    gdb_75288               CC1=CCC2C3CC3C12       2.64677    1.710520    1.316820   0.3302   86.84 -0.2255  0.0337  0.2591  1059.9268  0.184562 -349.943032 -349.935365 -349.934421 -349.974811  31.355 -2082.581889 -2096.436033 -2108.290933 -1940.153662
75288    gdb_75289               CC1=CCC2C3OC3C12       2.75580    1.732000    1.337810   1.6666   79.88 -0.2271  0.0325  0.2596  1016.9354  0.160149 -385.865468 -385.857963 -385.857018 -385.897241  29.903 -1897.576548 -1909.754616 -1920.422896 -1768.259494
75289    gdb_75290                CC1=CCC2C=CCC12       2.53623    1.713470    1.170440   0.2958   88.75 -0.2253  0.0310  0.2564  1115.9116  0.184831 -349.991779 -349.983822 -349.982878 -350.024343  31.577 -2113.171070 -2126.843237 -2138.698137 -1971.235437
75290    gdb_75291                CC1=CCC2N=COC12       2.70462    1.802340    1.230620   1.8091   76.91 -0.2456  0.0124  0.2580  1027.3183  0.150038 -401.988137 -401.980679 -401.979735 -402.020159  28.791 -1825.948279 -1837.266658 -1847.342570 -1703.164848
75291    gdb_75292                NC1=NCC2N=COC12       2.81440    1.866750    1.281830   2.4054   69.28 -0.2378  0.0108  0.2486   956.5997  0.128311 -434.101451 -434.094496 -434.093552 -434.132899  27.261 -1599.845491 -1609.701147 -1618.591067 -1489.456617
75292    gdb_75293              CC1=CCC2CC(=O)C12       2.20577    1.879210    1.150080   2.5742   81.77 -0.2243 -0.0194  0.2048  1093.3173  0.159412 -385.923215 -385.915104 -385.914160 -385.956033  31.280 -1933.813311 -1945.611107 -1956.280015 -1805.152003
75293    gdb_75294              CC1=CCC2CC(=O)N12       2.28345    1.954900    1.166320   2.9925   78.56 -0.2125  0.0024  0.2150  1062.5801  0.148525 -401.983628 -401.975710 -401.974766 -402.016153  30.232 -1823.118840 -1834.148566 -1844.224478 -1700.651046
75294    gdb_75295              CC1=CCC2NC(=O)C12       2.26657    1.886350    1.173160   3.3758   78.14 -0.2282  0.0142  0.2425  1064.5549  0.148864 -401.994234 -401.986262 -401.985318 -402.026740  30.566 -1829.774201 -1840.770041 -1850.845953 -1707.294484
75295    gdb_75296              CC1=CCC2OC(=N)C12       2.31068    1.883000    1.180180   2.4782   78.84 -0.2421  0.0105  0.2526  1063.3451  0.148868 -401.971961 -401.964199 -401.963254 -402.004208  30.026 -1815.797693 -1826.925310 -1837.000595 -1693.155451
75296    gdb_75297              CC1=CCC2OC(=O)C12       2.32850    1.879600    1.184870   3.9741   73.75 -0.2446 -0.0010  0.2436  1043.4950  0.136905 -421.876670 -421.869074 -421.868130 -421.908833  28.975 -1768.272671 -1778.615902 -1788.098818 -1652.315283
75297    gdb_75298              CC1=CCN2CC(=O)C12       2.27471    1.892580    1.156210   2.3037   78.29 -0.2273 -0.0257  0.2017  1069.9044  0.147740 -401.955557 -401.947598 -401.946654 -401.988197  30.292 -1805.504035 -1816.508033 -1826.583945 -1683.108405
75298    gdb_75299              CC1=NCC2CC(=O)N12       2.36735    1.971120    1.189640   2.3154   74.16 -0.2439 -0.0097  0.2342  1028.5239  0.137167 -418.045000 -418.037258 -418.036314 -418.077443  29.110 -1713.026151 -1723.277138 -1732.760054 -1596.884276
75299    gdb_75300              NC1=NCC2CC(=O)N12       2.45192    1.964090    1.200740   1.8311   70.81 -0.2263 -0.0057  0.2205   997.5484  0.126600 -434.101922 -434.094367 -434.093423 -434.134083  28.924 -1600.141047 -1609.620198 -1618.510118 -1490.199588
75300    gdb_75301               CC1=CCC2CC(C1)O2       2.85816    1.500370    1.179600   1.5485   84.15 -0.2293  0.0318  0.2611  1129.9150  0.184304 -387.096750 -387.088801 -387.087857 -387.128842  31.936 -2042.365465 -2056.042024 -2067.896924 -1899.877624
75301    gdb_75302               CC1=CCC2CC(C2)C1       2.74863    1.465410    1.150230   0.1750   91.47 -0.2260  0.0382  0.2642  1183.1180  0.208270 -351.168669 -351.160471 -351.159527 -351.200929  33.459 -2223.828518 -2239.126560 -2252.167452 -2068.331160
75302    gdb_75303               CC1=NCC2CC(C2)O1       2.94200    1.582390    1.247270   1.7879   80.34 -0.2327  0.0389  0.2716  1074.3691  0.172577 -403.158364 -403.150463 -403.149519 -403.190561  31.242 -1932.424633 -1945.242132 -1956.504036 -1796.380054
75303    gdb_75304               CC1=CCC2CC1(C)C2       2.30464    1.841410    1.242280   0.1837   90.75 -0.2184  0.0308  0.2492  1118.4460  0.207262 -351.168336 -351.159948 -351.159004 -351.200433  34.696 -2223.619557 -2238.798372 -2251.839264 -2068.019915
75304    gdb_75305               CC1=CCC2CC1(C)O2       2.34731    1.911460    1.277080   1.5642   83.43 -0.2246  0.0173  0.2419  1069.4656  0.182910 -387.093620 -387.085354 -387.084410 -387.125695  33.479 -2040.401362 -2053.879000 -2065.733900 -1897.902853
75305    gdb_75306               CC1=CCC2CC1(O)C2       2.36503    1.864760    1.265000   1.2299   83.45 -0.2224  0.0265  0.2489  1066.9434  0.183425 -387.097294 -387.089073 -387.088129 -387.129281  33.697 -2042.706830 -2056.212706 -2068.067606 -1900.153100
75306    gdb_75307               CC1=CCN2CC1(O)C2       2.44074    1.880050    1.279100   2.1032   79.88 -0.2085  0.0192  0.2277  1039.0084  0.171670 -403.122928 -403.114815 -403.113870 -403.154862  32.895 -1910.188224 -1922.872691 -1934.133968 -1773.978611
75307    gdb_75308                CC1=CCC2CC12C#C       2.36561    1.649140    1.161940   0.6502   88.43 -0.2203  0.0214  0.2417  1118.9324  0.158561 -348.730769 -348.722228 -348.721284 -348.763403  33.637 -1949.727566 -1961.256162 -1971.925070 -1821.206821
75308    gdb_75309                CC1=CCC2CC12C#N       2.35825    1.669610    1.168690   4.1910   82.67 -0.2421  0.0042  0.2463  1092.6954  0.148489 -364.839126 -364.830977 -364.830032 -364.871591  31.374 -1869.118388 -1880.003786 -1890.079071 -1746.868967
75309    gdb_75310                CC1=CCC2NC12C#C       2.41820    1.669060    1.155620   1.1106   85.16 -0.2259  0.0105  0.2364  1100.3146  0.147122 -364.769857 -364.761450 -364.760506 -364.802426  32.791 -1825.651467 -1836.374968 -1846.450880 -1703.467307
75310    gdb_75311                CC1=CCC2NC12C#N       2.40632    1.690080    1.163290   3.2102   79.52 -0.2488 -0.0087  0.2401  1074.3114  0.136913 -380.875999 -380.867969 -380.867024 -380.908401  30.608 -1743.652356 -1753.723248 -1763.205536 -1627.740776
75311    gdb_75312                CC1=CCC2OC12C#C       2.47025    1.678260    1.153470   1.8140   80.95 -0.2394 -0.0042  0.2352  1083.7681  0.134173 -384.651449 -384.643128 -384.642184 -384.683993  32.107 -1763.620320 -1773.509234 -1782.992150 -1648.158036
75312    gdb_75313                CC1=CCC2OC12C#N       2.46078    1.698430    1.160340   4.2587   75.36 -0.2589 -0.0244  0.2344  1058.1957  0.123895 -400.756115 -400.748151 -400.747207 -400.788501  29.996 -1680.695005 -1689.918760 -1698.808680 -1571.510949
75313    gdb_75314                CC1=CCN2CC12C#C       2.38148    1.702760    1.184670   1.7547   84.66 -0.2214  0.0114  0.2328  1087.7512  0.146654 -364.764031 -364.755631 -364.754687 -364.796593  32.710 -1821.995599 -1832.723493 -1842.799405 -1699.807047
75314    gdb_75315                CC1=CCN2CC12C#N       2.37320    1.723730    1.192370   4.7798   78.98 -0.2427 -0.0070  0.2357  1061.9763  0.136467 -380.870491 -380.862458 -380.861514 -380.902890  30.553 -1740.196036 -1750.265046 -1759.747962 -1624.282574
75315    gdb_75316                NC1=NCC2NC12C#N       2.58332    1.702750    1.187820   1.4489   72.43 -0.2434 -0.0106  0.2328  1014.1969  0.114960 -412.988985 -412.981358 -412.980413 -413.020907  29.313 -1517.343745 -1525.889162 -1534.185459 -1413.885709
75316    gdb_75317                NC1=NCC2OC12C#C       2.66064    1.691940    1.180150   2.0264   73.83 -0.2326 -0.0051  0.2275  1022.4368  0.112293 -416.765299 -416.757391 -416.756447 -416.797356  30.753 -1537.853877 -1546.223592 -1554.520516 -1434.840744
75317    gdb_75318                NC1=NCC2OC12C#N       2.64867    1.710430    1.186130   1.9213   68.48 -0.2502 -0.0271  0.2232   997.7612  0.101890 -432.868156 -432.860588 -432.859643 -432.900060  28.726 -1453.793398 -1461.487286 -1469.190587 -1357.061631
75318    gdb_75319                CC1=CCC2CC12C=O       2.37406    1.614790    1.124310   2.8376   82.38 -0.2292 -0.0216  0.2076  1127.1611  0.158784 -385.911218 -385.902719 -385.901774 -385.944180  32.295 -1926.285085 -1937.839408 -1948.507689 -1797.714139
75319    gdb_75320                CC1=CCC2NC12C=O       2.44206    1.636910    1.122090   2.4636   79.19 -0.2385 -0.0348  0.2037  1106.3623  0.147628 -401.951428 -401.943193 -401.942249 -401.984038  31.276 -1802.913051 -1813.743856 -1823.819768 -1680.498595
75320    gdb_75321                CC1=CCC2OC12C=O       2.41821    1.698200    1.178520   2.4549   75.17 -0.2466 -0.0387  0.2079  1064.9343  0.134550 -421.832531 -421.824350 -421.823406 -421.865161  30.759 -1740.575052 -1750.551190 -1760.034106 -1624.910710
75321    gdb_75322                CC1=CCN2CC12C=O       2.39900    1.707200    1.194560   2.8170   78.76 -0.2268 -0.0272  0.1997  1071.5749  0.147047 -401.945717 -401.937434 -401.936490 -401.978467  31.375 -1799.329347 -1810.130032 -1820.205944 -1677.002742
75322    gdb_75323                NC1=NCC2OC12C=O       2.62534    1.737540    1.200320   1.7985   68.08 -0.2353 -0.0571  0.1782  1000.8281  0.112982 -453.947286 -453.939692 -453.938748 -453.979214  29.035 -1515.376504 -1523.942630 -1532.239554 -1412.026399
75323    gdb_75324                CC1=CCC2CC1C2=O       2.41803    1.618420    1.359890   2.8222   81.36 -0.2201 -0.0047  0.2154  1053.2346  0.160503 -385.913804 -385.906040 -385.905096 -385.945800  30.783 -1927.907823 -1939.923366 -1950.592274 -1798.730703
75324    gdb_75325                CC1=CCC2NC1C2=O       2.42956    1.649150    1.389290   3.2778   77.59 -0.2271 -0.0134  0.2137  1024.9910  0.149112 -401.951281 -401.943634 -401.942689 -401.983201  30.043 -1802.820807 -1814.020587 -1824.095872 -1679.973370
75325    gdb_75326                CC1=CCC2OC1C2=O       2.45437    1.659510    1.374490   2.2571   74.20 -0.2343 -0.0193  0.2149  1014.1644  0.136078 -421.830292 -421.822667 -421.821723 -421.862291  29.475 -1739.170059 -1749.495092 -1758.978008 -1623.109759
75326    gdb_75327                NC1=NCC2OC1C2=O       2.55125    1.714360    1.428570   2.2274   67.45 -0.2391 -0.0307  0.2084   945.6988  0.114068 -453.942024 -453.934846 -453.933902 -453.973497  28.117 -1512.074552 -1520.901721 -1529.198645 -1408.438930
75327    gdb_75328                CC1=CCC2CC1C=C2       2.73599    1.679620    1.378560   0.0846   87.59 -0.2163  0.0147  0.2310  1044.5594  0.185547 -349.980765 -349.973267 -349.972323 -350.012170  31.226 -2106.259686 -2120.219879 -2132.074779 -1963.596770
75328    gdb_75329                CC1=CCC2OC1C=C2       2.82462    1.733400    1.409220   1.5533   80.20 -0.2237  0.0044  0.2281   997.7932  0.161074 -385.900514 -385.893165 -385.892221 -385.931885  29.976 -1919.568229 -1931.844187 -1942.513095 -1789.998915
75329    gdb_75330               CC1=CCC2CC2(C)C1       2.57728    1.402180    1.061440   0.2529   91.85 -0.2258  0.0348  0.2606  1254.5297  0.206524 -351.176640 -351.167679 -351.166735 -351.209634  35.695 -2228.830392 -2243.649644 -2256.690536 -2073.793626
75330    gdb_75331               CC1=CCC2CC2(O)C1       2.62295    1.411280    1.065800   1.4818   84.45 -0.2296  0.0297  0.2594  1204.1709  0.182782 -387.100845 -387.092169 -387.091225 -387.133569  34.600 -2044.935114 -2058.155474 -2070.010374 -1902.843859
75331    gdb_75332               CC1=CCC2OC2(C)C1       2.66875    1.426400    1.055840   1.7897   84.58 -0.2318  0.0315  0.2633  1219.1703  0.182134 -387.108321 -387.099501 -387.098557 -387.141362  34.323 -2049.626372 -2062.756370 -2074.611270 -1907.734037
75332    gdb_75333               CC1=NCC2CC2(C)O1       2.62299    1.562480    1.148480   1.7745   80.50 -0.2358  0.0356  0.2714  1141.6907  0.170714 -403.166472 -403.157726 -403.156782 -403.199666  33.488 -1937.512476 -1949.799730 -1961.061634 -1802.093524
75333    gdb_75334                CC1=CCC2CC2C1=O       2.55315    1.651390    1.146510   3.4438   82.69 -0.2336 -0.0383  0.1953  1107.2294  0.160430 -385.927598 -385.919483 -385.918539 -385.960150  31.478 -1936.563683 -1948.358969 -1959.027877 -1807.735457
75334    gdb_75335                CC1=CCC2CN2C1=O       2.67827    1.708310    1.127300   3.8756   78.94 -0.2418 -0.0340  0.2078  1086.6540  0.148671 -401.967470 -401.959414 -401.958470 -402.000156  30.585 -1812.979550 -1823.922679 -1833.998591 -1690.612785
75335    gdb_75336                CC1=CCC2NC2C1=O       2.59827    1.663410    1.143920   3.4674   79.37 -0.2341 -0.0427  0.1915  1089.1858  0.148959 -401.966635 -401.958645 -401.957701 -401.999130  30.670 -1812.455580 -1823.440125 -1833.516037 -1689.968961
75336    gdb_75337                CC1=CCC2OC2C1=O       2.62545    1.678010    1.150700   3.5131   75.67 -0.2458 -0.0540  0.1918  1067.9319  0.136123 -421.848792 -421.840895 -421.839951 -421.881238  29.920 -1750.778975 -1760.933326 -1770.416242 -1634.999172
75337    gdb_75338                CC1=CCN2CC2C1=O       2.64440    1.665850    1.161830   3.0875   79.52 -0.2334 -0.0487  0.1847  1076.9304  0.148478 -401.958924 -401.950938 -401.949994 -401.991379  30.621 -1807.616858 -1818.603913 -1828.679825 -1685.105138
75338    gdb_75339                CC1=CNC2CC2C1=O       2.62760    1.684780    1.140410   5.1293   80.43 -0.2015 -0.0216  0.1799  1082.8791  0.149165 -401.978806 -401.970695 -401.969751 -402.011283  31.336 -1820.092992 -1831.001609 -1841.077521 -1697.595078
75339    gdb_75340                NC1=NCC2CC2C1=O       2.58527    1.757680    1.212580   1.4933   75.54 -0.2283 -0.0485  0.1798  1026.4279  0.138475 -418.036866 -418.029289 -418.028345 -418.068681  30.083 -1707.921993 -1718.276519 -1727.759435 -1591.386042
75340    gdb_75341                NC1=NCC2CN2C1=O       2.74097    1.794910    1.175160   1.7838   71.72 -0.2345 -0.0427  0.1917  1012.3583  0.126843 -434.077396 -434.069865 -434.068921 -434.109327  29.161 -1584.750762 -1594.244973 -1603.134893 -1474.664975
75341    gdb_75342                NC1=NCC2NC2C1=O       2.62649    1.772720    1.206610   2.2199   72.28 -0.2305 -0.0546  0.1759  1009.9409  0.126800 -434.074212 -434.066711 -434.065767 -434.106039  29.401 -1582.752773 -1592.265809 -1601.155729 -1472.601726
75342    gdb_75343                NC1=NCC2OC2C1=O       2.65253    1.792800    1.212130   1.8863   68.71 -0.2391 -0.0671  0.1719   989.3350  0.113972 -453.956099 -453.948689 -453.947745 -453.987887  28.636 -1520.906741 -1529.588328 -1537.885252 -1417.468785
75343    gdb_75344                CC1=CCC2CC2C=C1       3.27209    1.309190    1.023000   0.2104   91.87 -0.2101 -0.0121  0.1980  1228.9142  0.184293 -349.961338 -349.953141 -349.952197 -349.993666  32.923 -2094.069069 -2107.590633 -2119.445533 -1951.985344
75344    gdb_75345                CC1=CCC2NC2C=C1       2.81157    1.466320    1.167920   1.4365   87.96 -0.2038 -0.0152  0.1886  1136.8860  0.173003 -366.001632 -365.993542 -365.992598 -366.033997  32.061 -1970.749745 -1983.449272 -1994.711176 -1835.066612
75345    gdb_75346                CC1=CCC2OC2C=C1       3.31912    1.330830    1.035090   2.0319   83.72 -0.2266 -0.0267  0.1999  1177.5683  0.160185 -385.886005 -385.878042 -385.877098 -385.918218  31.343 -1910.463701 -1922.354369 -1933.023277 -1781.422750
75346    gdb_75347                 CC1=CCC2CC2CC1       3.10431    1.253370    0.982000   0.2873   91.71 -0.2242  0.0296  0.2538  1293.6435  0.207887 -351.162849 -351.154298 -351.153354 -351.195543  34.507 -2220.176415 -2235.252946 -2248.293838 -2064.951396
75347    gdb_75348                 CC1=CCC2CC2OC1       3.24630    1.319180    1.031660   1.1319   84.93 -0.2289  0.0241  0.2531  1217.8991  0.183548 -387.080967 -387.072632 -387.071687 -387.113522  33.049 -2032.461490 -2045.895831 -2057.750103 -1890.264186
75348    gdb_75349                 CC1=CCC2OC2CC1       3.14766    1.271470    0.989330   2.0149   83.87 -0.2338  0.0204  0.2542  1243.1951  0.183770 -387.088773 -387.080428 -387.079484 -387.121435  32.960 -2037.359826 -2050.787891 -2062.642791 -1895.229665
75349    gdb_75350                 CC1=NCC2CC2CO1       3.34962    1.346610    1.059250   1.9178   80.04 -0.2290  0.0276  0.2566  1177.0081  0.172680 -403.149316 -403.141100 -403.140156 -403.181914  32.002 -1926.746932 -1939.366765 -1950.628669 -1790.953984
75350    gdb_75351                 CC1=NCC2NC2CO1       3.38100    1.358370    1.061490   2.0770   76.51 -0.2330  0.0266  0.2596  1152.1144  0.161241 -419.190164 -419.182056 -419.181112 -419.222746  31.229 -1803.775248 -1815.573672 -1826.242580 -1674.349634
75351    gdb_75352                 CC1=NCC2OC2CO1       3.40116    1.362940    1.063140   1.2102   72.50 -0.2397  0.0181  0.2577  1131.5169  0.148284 -439.071046 -439.062987 -439.062043 -439.103687  30.563 -1741.298569 -1752.239189 -1762.315101 -1618.647543
75352    gdb_75353               CC1=CCC2CC3C2C13       2.72436    1.724850    1.317440   0.3547   87.43 -0.2152  0.0309  0.2462  1055.7483  0.185200 -349.950416 -349.942941 -349.941997 -349.981864  31.061 -2087.215416 -2101.190041 -2113.044941 -1944.579482
75353    gdb_75354               CC1=CCC2OC3C2C13       2.87867    1.738200    1.332680   1.5686   80.32 -0.2141  0.0268  0.2409  1013.3805  0.160903 -385.868388 -385.861150 -385.860206 -385.899710  29.601 -1899.408875 -1911.754487 -1922.423395 -1769.808813
75354    gdb_75355                CC1=CCC2CC=CC12       2.79009    1.572590    1.131830   0.1582   88.90 -0.2239  0.0233  0.2472  1141.3439  0.184808 -349.990334 -349.982313 -349.981368 -350.023265  31.593 -2112.264320 -2125.896326 -2137.750598 -1970.558983
75355    gdb_75356                CC1=CCC2OC=NC12       2.75637    1.766920    1.219340   1.4860   77.01 -0.2394  0.0146  0.2540  1032.4114  0.150008 -401.987732 -401.980270 -401.979326 -402.019789  28.797 -1825.694137 -1837.010007 -1847.085919 -1702.932669
75356    gdb_75357                CC1=NCC2CN=CN12       2.92506    1.717340    1.178530   1.0241   77.55 -0.2264  0.0066  0.2330  1045.6733  0.150720 -398.160917 -398.153316 -398.152372 -398.193263  28.719 -1773.494174 -1784.722192 -1794.798104 -1650.553865
75357    gdb_75358                 CC1=CCC2CCC12C       2.07635    1.751590    1.359870   0.2131   90.78 -0.2246  0.0339  0.2585  1120.6386  0.206455 -351.174664 -351.165765 -351.164821 -351.207616  35.265 -2227.590434 -2242.448592 -2255.489484 -2072.527313
75358    gdb_75359                 CC1=CCC2CCC12O       2.12868    1.777880    1.370990   1.3333   83.61 -0.2337  0.0269  0.2606  1075.7810  0.182545 -387.101514 -387.092714 -387.091770 -387.134473  34.318 -2045.354918 -2058.497466 -2070.352366 -1903.411127
75359    gdb_75360                 CC1=CCC2COC12C       2.12625    1.841200    1.370350   1.5160   83.62 -0.2315  0.0236  0.2551  1072.4696  0.182553 -387.101152 -387.092466 -387.091522 -387.133991  33.683 -2045.127760 -2058.341844 -2070.196744 -1903.108668
75360    gdb_75361                 CC1=CCC2OCC12C       2.18200    1.765520    1.343710   1.8756   83.74 -0.2330  0.0265  0.2595  1081.7041  0.182559 -387.097948 -387.089276 -387.088332 -387.130773  33.590 -2043.117221 -2056.340090 -2068.194990 -1901.089344
75361    gdb_75362                 CC1=CCC2OCC12O       2.23470    1.801410    1.348480   2.3909   76.70 -0.2428  0.0131  0.2558  1036.9367  0.159104 -423.024730 -423.016366 -423.015422 -423.057306  32.333 -1860.839034 -1872.477443 -1883.146351 -1731.769845
75362    gdb_75363                 NC1=NCC2OCC12O       2.30846    1.884810    1.387810   3.1056   68.97 -0.2314  0.0212  0.2525   972.2082  0.137350 -455.137759 -455.129901 -455.128956 -455.169764  30.760 -1634.557406 -1644.734974 -1654.217263 -1517.884658
75363    gdb_75364                 CC1=CCC2CC1CO2       2.65890    1.660980    1.347500   1.5317   83.33 -0.2277  0.0284  0.2561  1055.3197  0.185422 -387.119605 -387.111935 -387.110990 -387.151386  31.127 -2056.707183 -2070.558817 -2082.413089 -1914.024187
75364    gdb_75365                 CC1=CCC2CCC1C2       2.52265    1.646360    1.320900   0.2101   90.06 -0.2221  0.0355  0.2576  1104.2731  0.209555 -351.196776 -351.188847 -351.187903 -351.228786  32.618 -2241.465913 -2256.932755 -2269.973647 -2085.811678
75365    gdb_75366                 CC1=CCC2CCC1O2       2.58531    1.710360    1.351350   1.3970   82.81 -0.2290  0.0271  0.2560  1055.0623  0.185457 -387.121128 -387.113379 -387.112434 -387.153083  31.236 -2057.662879 -2071.464940 -2083.319212 -1915.089070
75366    gdb_75367                 CC1=CCC2COC1C2       2.58845    1.703150    1.356820   1.4591   82.98 -0.2267  0.0224  0.2492  1052.7586  0.185534 -387.116879 -387.109187 -387.108243 -387.148747  31.098 -2054.996594 -2068.834422 -2080.689322 -1912.368190
75367    gdb_75368                 CC1=CCC2COC1O2       2.64844    1.781410    1.395040   1.6412   75.56 -0.2339  0.0155  0.2494  1001.1518  0.161431 -423.044473 -423.036998 -423.036054 -423.076207  29.635 -1873.227944 -1885.424209 -1896.093117 -1743.630393
75368    gdb_75369                 CC1=CCC2OCC1O2       2.74539    1.718390    1.376110   1.5145   76.06 -0.2361  0.0186  0.2547  1008.2991  0.161303 -423.046534 -423.039053 -423.038109 -423.078250  29.671 -1874.521240 -1886.713740 -1897.382648 -1744.912394
75369    gdb_75370                 NC1=NCC2COC1O2       2.73604    1.849420    1.448850   1.1952   68.59 -0.2274  0.0225  0.2498   934.4070  0.139530 -455.156042 -455.148979 -455.148035 -455.187311  28.271 -1646.030153 -1656.706591 -1666.189507 -1528.895558
75370    gdb_75371                 NC1=NCC2OCC1O2       2.82527    1.790820    1.434000   2.4752   68.91 -0.2282  0.0214  0.2496   939.0229  0.139441 -455.157912 -455.150867 -455.149923 -455.189170  28.214 -1647.203595 -1657.891328 -1667.374244 -1530.062097
75371    gdb_75372                 CC1=CCC2CCC2C1       2.64021    1.429180    1.186580   0.3074   90.42 -0.2255  0.0319  0.2574  1184.4888  0.207804 -351.170980 -351.162418 -351.161473 -351.204491  33.746 -2225.278691 -2240.348320 -2253.388584 -2070.566347
75372    gdb_75373                 CC1=CCC2COC2C1       3.40981    1.263700    0.998270   1.6315   83.88 -0.2320  0.0241  0.2561  1235.7067  0.184175 -387.092473 -387.084179 -387.083234 -387.125704  32.043 -2039.681609 -2053.141677 -2064.995950 -1897.908501
75373    gdb_75374                 CC1=CCC2OCC2C1       3.44279    1.255600    0.995450   1.9323   83.79 -0.2313  0.0240  0.2553  1236.0666  0.184192 -387.092467 -387.084199 -387.083255 -387.125567  32.027 -2039.677844 -2053.154227 -2065.009127 -1897.822532
75374    gdb_75375                 CC1=NCC2CCC2O1       2.88001    1.521650    1.186320   1.8621   79.96 -0.2379  0.0371  0.2750  1111.9559  0.172476 -403.164129 -403.155946 -403.155001 -403.197190  31.321 -1936.042223 -1948.682764 -1959.944040 -1800.539812
75375    gdb_75376                 CC1=NCC2NCC2O1       2.96129    1.530160    1.195070   2.7104   76.78 -0.2237  0.0384  0.2621  1088.5254  0.161186 -419.203234 -419.195204 -419.194260 -419.236099  30.520 -1811.976791 -1823.824161 -1834.493069 -1682.728762
75376    gdb_75377                 CC1=NCC2OCC2O1       3.02800    1.524970    1.218800   2.2214   72.67 -0.2403  0.0257  0.2661  1060.9804  0.148559 -439.084826 -439.076861 -439.075917 -439.117938  29.585 -1749.945643 -1760.945249 -1771.021161 -1627.590174
75377    gdb_75378                CC1=CCC2CCC=C12       2.83218    1.513780    1.034530   0.3162   93.49 -0.2016 -0.0050  0.1966  1199.7052  0.184776 -349.992538 -349.984524 -349.983580 -350.024800  31.915 -2113.647350 -2127.283748 -2139.138648 -1971.522209
75378    gdb_75379                CC1=CCC2OCC=C12       3.01683    1.522660    1.059870   1.7411   86.04 -0.2115 -0.0144  0.1970  1143.6384  0.160655 -385.907742 -385.899936 -385.898991 -385.939922  30.378 -1924.103864 -1936.093051 -1946.761331 -1795.042205
75379    gdb_75380                 CC1=CCC2CCCC12       2.52888    1.594850    1.158620   0.2254   90.36 -0.2238  0.0362  0.2600  1166.4601  0.208920 -351.198338 -351.190073 -351.189128 -351.231238  33.007 -2242.446082 -2257.702081 -2270.742345 -2087.350330
75380    gdb_75381                 CC1=CCC2CCOC12       2.52925    1.710690    1.205130   1.2859   83.22 -0.2364  0.0273  0.2637  1101.7219  0.185071 -387.121951 -387.113903 -387.112959 -387.154666  31.448 -2058.179319 -2071.793755 -2083.648655 -1916.082416
75381    gdb_75382                 CC1=CCC2COCC12       2.59054    1.598580    1.103930   1.5177   83.37 -0.2324  0.0291  0.2615  1146.6810  0.185132 -387.117097 -387.109059 -387.108114 -387.149842  31.363 -2055.133391 -2068.754101 -2080.608373 -1913.055313
75382    gdb_75383                 CC1=CCC2OCCC12       2.54285    1.677990    1.197960   1.6350   83.49 -0.2311  0.0286  0.2597  1104.5297  0.184833 -387.121776 -387.113717 -387.112772 -387.154579  31.521 -2058.069505 -2071.677038 -2083.531310 -1916.027823
75383    gdb_75384                 CC1=CCC2OCOC12       2.59730    1.766320    1.237390   1.5858   76.16 -0.2453  0.0173  0.2626  1046.1995  0.161057 -423.048371 -423.040560 -423.039616 -423.080916  29.866 -1875.673974 -1887.659396 -1898.328304 -1746.585333
75384    gdb_75385                 NC1=NCC2OCOC12       2.68790    1.835960    1.289730   1.5370   68.29 -0.2340  0.0195  0.2535   974.6555  0.139347 -455.162398 -455.155080 -455.154136 -455.194388  28.338 -1650.018600 -1660.535024 -1670.017940 -1533.336439
75385    gdb_75386               CC1=CCC=C(C=C1)C       2.89737    1.245990    0.980770   0.2437   95.34 -0.2106 -0.0232  0.1874  1301.5438  0.183000 -349.988252 -349.979316 -349.978372 -350.021327  34.704 -2110.957846 -2124.015681 -2135.870581 -1969.342870
75386    gdb_75387                CC1=CCC=C(CC1)C       2.78530    1.189960    0.918630   0.4021   94.14 -0.2242  0.0280  0.2522  1381.3737  0.206008 -351.179857 -351.170353 -351.169409 -351.214110  36.494 -2230.849088 -2245.327603 -2258.368495 -2076.602356
75387    gdb_75388                CC1=CCN=C(OC1)C       2.91892    1.284720    0.991570   1.9412   82.74 -0.2259  0.0051  0.2311  1262.4532  0.170571 -403.163709 -403.154517 -403.153573 -403.197653  34.122 -1935.778669 -1947.786053 -1959.047957 -1800.830348
75388    gdb_75389               CC1=CCC=CC(=O)C1       2.04041    1.751770    1.033930   3.3777   84.23 -0.2265 -0.0475  0.1790  1179.0859  0.159476 -385.926625 -385.918087 -385.917143 -385.959920  32.444 -1935.953116 -1947.482967 -1958.151875 -1807.591130
75389    gdb_75390               CC1=CCC=CC(=O)N1       2.19517    1.690890    1.023210   3.5629   81.88 -0.2179 -0.0306  0.1873  1168.0164  0.149034 -402.000191 -401.991860 -401.990916 -402.033143  31.691 -1833.512272 -1844.282836 -1854.358748 -1711.312424
75390    gdb_75391               CC1=NCC=CC(=O)N1       2.29778    1.708230    1.051360   1.6857   77.43 -0.2509 -0.0451  0.2058  1126.4251  0.137539 -418.058452 -418.050329 -418.049384 -418.091213  30.530 -1721.467403 -1731.479309 -1740.961597 -1605.525075
75391    gdb_75392               CC1=NCC=CC(=O)O1       2.27434    1.798680    1.088630   2.5687   73.19 -0.2632 -0.0560  0.2072  1088.3537  0.124077 -437.929288 -437.921132 -437.920188 -437.962368  29.919 -1652.686769 -1661.789414 -1670.679334 -1543.682180
75392    gdb_75393             C1C=CC(=O)NC(=N1)N       2.34009    1.733790    1.060900   2.1250   74.02 -0.2412 -0.0426  0.1986  1090.1802  0.127327 -434.116659 -434.108935 -434.107991 -434.148893  29.804 -1609.388648 -1618.761749 -1627.651669 -1499.492996
75393    gdb_75394               CC1=CCC=CC(=C1)C       2.19230    1.557300    0.992240   0.1697   95.84 -0.2078 -0.0204  0.1874  1268.3414  0.182859 -349.988633 -349.979654 -349.978710 -350.021808  34.741 -2111.196927 -2124.227779 -2136.082679 -1969.644702
75394    gdb_75395                CC1=CCC=CC2CC12       2.33994    1.651020    1.153370   0.4925   89.69 -0.2128  0.0187  0.2315  1152.3391  0.184299 -349.952833 -349.944467 -349.943522 -349.985802  33.129 -2088.732105 -2102.147620 -2114.001892 -1947.050613
75395    gdb_75396                CC1=CCC=CC2NC12       2.40606    1.676620    1.219640   1.4878   86.04 -0.2144  0.0155  0.2299  1104.0528  0.173074 -365.995408 -365.987397 -365.986453 -366.027470  32.197 -1966.844129 -1979.593230 -1990.855134 -1830.970861
75396    gdb_75397                CC1=CCC=CC2OC12       2.46263    1.689740    1.240940   1.6235   82.32 -0.2276  0.0027  0.2303  1077.2428  0.160297 -385.881275 -385.873373 -385.872429 -385.913255  31.391 -1907.495583 -1919.424529 -1930.093437 -1778.308423
75397    gdb_75398                 CC1=CCC=CC=C1C       2.44927    1.536970    1.063110   0.3979   95.13 -0.2082 -0.0192  0.1890  1208.6815  0.183168 -349.985991 -349.977218 -349.976274 -350.018746  34.546 -2109.539048 -2122.699167 -2134.554067 -1967.723269
75398    gdb_75399                 CC1=CCC=CC=CC1       2.33485    1.549040    1.075430   0.3378   92.85 -0.2107 -0.0254  0.1853  1201.0852  0.184064 -349.962290 -349.953622 -349.952678 -349.995759  33.680 -2094.666458 -2107.892465 -2119.747365 -1953.298720
75399    gdb_75400                 CC1=CCC=CCC1=O       2.46595    1.591650    1.041920   3.1580   84.01 -0.2293 -0.0449  0.1844  1166.4226  0.159429 -385.925537 -385.916938 -385.915994 -385.958959  32.535 -1935.270386 -1946.761959 -1957.430867 -1806.988094
75400    gdb_75401                 CC1=CCC=CNC1=O       2.52294    1.613270    1.078240   3.0491   81.45 -0.2209 -0.0259  0.1951  1129.2536  0.149147 -401.998750 -401.990418 -401.989474 -402.031633  31.685 -1832.608032 -1843.377969 -1853.453881 -1710.364886
75401    gdb_75402                 CC1=CCN=CNC1=O       2.62789    1.614290    1.084120   0.8772   77.14 -0.2499 -0.0434  0.2065  1101.0397  0.137787 -418.054988 -418.046874 -418.045929 -418.087716  30.391 -1719.293711 -1729.311265 -1738.793554 -1603.330676
75402    gdb_75403                 CC1=CCN=COC1=O       2.62880    1.649190    1.112500   2.5447   72.60 -0.2631 -0.0529  0.2102  1072.0486  0.124373 -437.923621 -437.915473 -437.914529 -437.956660  29.775 -1649.130675 -1658.238341 -1667.128261 -1540.100359
75403    gdb_75404               C1C=CCN=C(C1=O)N       2.49733    1.710470    1.096890   1.1972   76.84 -0.2210 -0.0552  0.1658  1081.6964  0.137287 -418.033527 -418.025458 -418.024514 -418.066062  31.276 -1705.826741 -1715.872532 -1725.355448 -1589.742596
75404    gdb_75405             C1C=CNC(=O)C(=N1)N       2.56668    1.722270    1.138140   1.8739   74.00 -0.2204 -0.0323  0.1881  1046.3131  0.127240 -434.109150 -434.101405 -434.100461 -434.141225  30.150 -1604.676682 -1614.036607 -1622.926527 -1494.681257
75405    gdb_75406                 CC1=CCC=CCC=C1       2.45922    1.436780    1.033710   0.2087   93.30 -0.2059 -0.0140  0.1919  1238.8539  0.183590 -349.960397 -349.951580 -349.950636 -349.994603  33.862 -2093.478583 -2106.611091 -2118.465991 -1952.573320
75406    gdb_75407                  CC1=CCC=CCCC1       2.24727    1.533680    1.068170   0.2943   93.14 -0.2197  0.0261  0.2458  1236.3923  0.207424 -351.169878 -351.160888 -351.159944 -351.203378  35.312 -2224.587176 -2239.388231 -2252.429123 -2069.867929
75407    gdb_75408                  CC1=CCC=CCOC1       2.31266    1.605820    1.101020   1.5163   85.74 -0.2324  0.0061  0.2386  1172.7734  0.183558 -387.082863 -387.074109 -387.073165 -387.116187  33.734 -2033.651247 -2046.822661 -2058.677561 -1891.936497
75408    gdb_75409                  CC1=CCN=COCC1       2.52933    1.541320    1.087140   2.0938   82.17 -0.2306  0.0046  0.2353  1161.1677  0.171817 -403.146372 -403.137800 -403.136855 -403.179510  32.688 -1924.899545 -1937.295986 -1948.557262 -1789.445452
75409    gdb_75410                  CC1=NCC=CCCO1       2.52146    1.544350    1.092000   2.0169   81.91 -0.2337  0.0004  0.2341  1161.4656  0.171833 -403.153721 -403.145169 -403.144225 -403.186596  32.937 -1929.511109 -1941.920099 -1953.182003 -1793.891981
75410    gdb_75411               CC1=CCCC(=O)C1=O       2.27616    1.724260    1.024740   5.1636   77.20 -0.2336 -0.0828  0.1508  1141.6436  0.135558 -421.879306 -421.870841 -421.869897 -421.912723  31.111 -1769.926785 -1779.724711 -1789.207627 -1654.756293
75411    gdb_75412               CC1=CCNC(=N)C1=O       2.33806    1.760290    1.016710   6.1711   79.90 -0.2313 -0.0626  0.1686  1138.9336  0.136482 -418.044074 -418.035371 -418.034426 -418.078843  31.572 -1712.445078 -1722.093029 -1731.575317 -1597.762788
75412    gdb_75413               CC1=CCNC(=O)C1=O       2.36498    1.746920    1.017250   6.3791   74.64 -0.2392 -0.0721  0.1670  1120.3377  0.124806 -437.949580 -437.941253 -437.940309 -437.982888  30.373 -1665.420181 -1674.415523 -1683.305443 -1556.558665
75413    gdb_75414               CC1=CCOC(=N)C1=O       2.40483    1.752180    1.026400   5.4689   76.01 -0.2551 -0.0747  0.1804  1115.6584  0.123882 -437.918694 -437.910191 -437.909247 -437.953493  30.274 -1646.038938 -1654.923838 -1663.813758 -1538.113038
75414    gdb_75415               CC1=CCOC(=O)C1=O       2.42224    1.746300    1.027520   6.1775   70.78 -0.2563 -0.0863  0.1700  1097.6592  0.111833 -457.818642 -457.810400 -457.809456 -457.852172  29.393 -1595.526346 -1603.686473 -1611.983397 -1493.541701
75415    gdb_75416             C1CN=C(C(=O)C1=O)N       2.34907    1.798060    1.060090   2.9789   70.01 -0.2409 -0.1021  0.1388  1067.9523  0.112801 -453.985894 -453.977555 -453.976611 -454.019190  30.415 -1539.603372 -1547.702003 -1555.998927 -1437.111699
75416    gdb_75417               CC1=CCCC(=O)C=C1       3.14509    1.220520    0.926460   3.6401   87.92 -0.2347 -0.0664  0.1684  1272.3618  0.160065 -385.933213 -385.924750 -385.923806 -385.966421  32.202 -1940.087146 -1951.664059 -1962.332967 -1811.670566
75417    gdb_75418               CC1=CCNC(=O)C=C1       3.10077    1.269200    0.989330   4.0994   82.58 -0.2308 -0.0481  0.1827  1212.9807  0.149084 -401.997926 -401.989561 -401.988617 -402.030869  31.812 -1832.090964 -1842.840193 -1852.916105 -1709.885469
75418    gdb_75419               CC1=CCOC(=O)C=C1       3.19100    1.284230    1.012330   4.8907   78.96 -0.2457 -0.0627  0.1830  1179.8652  0.136635 -421.871559 -421.863533 -421.862589 -421.904186  30.363 -1765.065473 -1775.138875 -1784.621791 -1649.399249
75419    gdb_75420                CC1=CCCC(=N)OC1       2.94702    1.282250    0.965790   3.0164   83.23 -0.2468  0.0036  0.2504  1255.6440  0.171873 -403.164751 -403.155987 -403.155042 -403.198365  33.210 -1936.432533 -1948.708492 -1959.969768 -1801.277135
75420    gdb_75421                CC1=CCCC(=O)CC1       2.87395    1.235490    0.941250   2.8803   85.16 -0.2350 -0.0094  0.2256  1290.7693  0.183231 -387.131354 -387.122405 -387.121460 -387.165279  33.989 -2064.079786 -2077.128836 -2088.983109 -1922.742169
75421    gdb_75422                CC1=CCCC(=O)NC1       3.01002    1.233940    0.953340   3.8067   81.88 -0.2357  0.0156  0.2513  1267.8118  0.172467 -403.198678 -403.189864 -403.188920 -403.232443  33.432 -1957.722031 -1969.966614 -1981.228518 -1822.661386
75422    gdb_75423                CC1=CCCC(=O)OC1       2.75594    1.312760    1.001730   4.3469   78.19 -0.2548 -0.0032  0.2516  1220.4451  0.159584 -423.065812 -423.057171 -423.056226 -423.099489  32.368 -1886.618359 -1898.082948 -1908.751229 -1758.240057
75423    gdb_75424                CC1=CCNC(=O)CC1       2.88056    1.244580    0.966030   3.6783   81.70 -0.2356  0.0130  0.2485  1263.4459  0.172473 -403.199132 -403.190318 -403.189374 -403.232831  33.466 -1958.006920 -1970.251503 -1981.513407 -1822.904860
75424    gdb_75425                CC1=CCNC(=O)NC1       2.96052    1.275020    0.988000   4.0901   78.07 -0.2322  0.0059  0.2381  1225.0725  0.161122 -419.251319 -419.242436 -419.241492 -419.284971  33.258 -1842.150561 -1853.462666 -1864.131574 -1713.396382
75425    gdb_75426                CC1=CCNC(=O)OC1       3.20186    1.272780    0.974330   4.3492   74.98 -0.2498  0.0081  0.2580  1211.3809  0.148566 -439.128417 -439.119789 -439.118845 -439.162672  31.704 -1777.299388 -1787.882955 -1797.958867 -1655.661161
75426    gdb_75427                CC1=CCOC(=N)CC1       3.14555    1.228170    0.952090   3.1337   83.17 -0.2481  0.0021  0.2502  1266.1436  0.171970 -403.165460 -403.156749 -403.155805 -403.198958  33.151 -1936.877437 -1949.186654 -1960.448558 -1801.649248
75427    gdb_75428                CC1=CCOC(=N)OC1       3.20236    1.295850    0.996530   4.6059   76.60 -0.2492 -0.0148  0.2344  1198.4263  0.147803 -439.085950 -439.077435 -439.076491 -439.119536  31.650 -1750.650964 -1761.305439 -1771.381351 -1628.592933
75428    gdb_75429                CC1=CCOC(=O)CC1       2.95599    1.246010    0.983380   4.6552   78.02 -0.2559 -0.0047  0.2512  1233.5535  0.159686 -423.066517 -423.057923 -423.056979 -423.100106  32.310 -1887.060753 -1898.554835 -1909.223743 -1758.627230
75429    gdb_75430                CC1=CCOC(=O)NC1       3.41110    1.230530    0.954410   4.5681   75.09 -0.2488  0.0063  0.2551  1224.5473  0.148803 -439.128125 -439.119591 -439.118646 -439.162009  31.484 -1777.116156 -1787.758708 -1797.833993 -1655.245123
75430    gdb_75431                CC1=CCOC(=O)OC1       2.96079    1.337600    1.050000   5.8516   71.46 -0.2724 -0.0228  0.2495  1153.9432  0.135841 -458.994767 -458.986413 -458.985468 -459.028196  30.579 -1705.703749 -1715.570700 -1725.052989 -1590.284764
75431    gdb_75432                CC1=NCCC(=O)CO1       3.08654    1.308310    0.990740   1.7357   74.08 -0.2450 -0.0281  0.2169  1191.4923  0.147145 -439.111637 -439.102963 -439.102019 -439.145413  31.824 -1766.769787 -1777.324489 -1787.400401 -1644.830983
75432    gdb_75433               CC1=CCCC(C1)(C)C       2.35688    1.323880    1.064470   0.1358   94.69 -0.2258  0.0361  0.2619  1312.7928  0.229055 -352.394856 -352.385118 -352.384173 -352.428393  38.826 -2365.420276 -2381.529059 -2395.755316 -2197.353285
75433    gdb_75434               CC1=CCCC(C)(O)C1       2.44640    1.344230    1.068190   1.3592   87.95 -0.2249  0.0369  0.2618  1268.1762  0.205092 -388.324395 -388.314770 -388.313826 -388.357937  37.881 -2184.872131 -2199.274090 -2212.314982 -2029.923217
75434    gdb_75435               CC1=CCOC(C1)(C)C       2.50951    1.343880    1.102370   1.2586   87.92 -0.2316  0.0304  0.2621  1252.6709  0.204629 -388.316969 -388.307374 -388.306430 -388.350471  37.582 -2180.212250 -2194.633034 -2207.673926 -2025.238234
75435    gdb_75436               CC1=NCCC(O1)(C)C       2.40518    1.462660    1.156460   1.9858   83.51 -0.2364  0.0384  0.2748  1197.9436  0.193409 -404.392003 -404.382445 -404.381501 -404.425789  36.614 -2078.692588 -2092.247410 -2104.695306 -1930.274160
75436    gdb_75437                CC1=CCCC(C1)C#C       2.83902    1.137250    0.845450   0.6386   91.49 -0.2321  0.0284  0.2606  1394.4135  0.182519 -349.951413 -349.942288 -349.941343 -349.984964  35.340 -2087.841042 -2100.780278 -2112.634550 -1946.524760
75437    gdb_75438                CC1=CCCC(C1)C#N       2.84132    1.141280    0.847610   4.1259   86.06 -0.2457  0.0144  0.2601  1364.7253  0.172380 -366.060409 -366.051655 -366.050711 -366.093781  33.210 -2007.632842 -2019.915703 -2031.177607 -1872.581610
75438    gdb_75439                CC1=CCNC(C1)C#N       2.93605    1.156850    0.862320   4.5515   82.49 -0.2433  0.0097  0.2529  1330.3236  0.160890 -382.094171 -382.085514 -382.084569 -382.127481  32.642 -1880.214629 -1891.669179 -1902.337459 -1751.501866
75439    gdb_75440                CC1=CCOC(C1)C#C       3.05084    1.162090    0.871950   1.6371   84.79 -0.2389  0.0208  0.2597  1331.8099  0.158137 -385.864895 -385.856010 -385.855065 -385.898277  33.828 -1897.216986 -1908.529090 -1919.197371 -1768.909593
75440    gdb_75441                CC1=CCOC(C1)C#N       3.05600    1.165870    0.874080   4.8742   79.42 -0.2541  0.0047  0.2588  1303.1401  0.147855 -401.971285 -401.962743 -401.961799 -402.004512  31.797 -1815.373497 -1826.011657 -1836.087569 -1693.346214
75441    gdb_75442                CC1=NCCC(O1)C#C       2.51678    1.421540    1.165910   1.6038   78.50 -0.2423  0.0232  0.2656  1136.5412  0.147161 -401.937341 -401.928626 -401.927681 -401.970797  32.686 -1794.073331 -1804.602932 -1814.678217 -1672.189748
75442    gdb_75443                CC1=NCCC(O1)C#N       2.53645    1.430340    1.167290   3.3746   73.56 -0.2586  0.0044  0.2630  1112.2369  0.136727 -418.042470 -418.034087 -418.033143 -418.075762  30.737 -1711.438554 -1721.287307 -1730.770223 -1595.829433
75443    gdb_75444                CC1=CCCC(C1)C=O       2.79854    1.077360    0.821780   2.7686   86.25 -0.2373 -0.0191  0.2182  1421.4629  0.182442 -387.129093 -387.119928 -387.118983 -387.163490  34.139 -2062.660989 -2075.574496 -2087.428769 -1921.619556
75444    gdb_75445                CC1=CCCN(C1)C=O       2.46930    1.317930    0.928830   3.7462   83.67 -0.2382  0.0189  0.2570  1291.0721  0.172181 -403.198274 -403.189519 -403.188575 -403.231965  32.770 -1957.468517 -1969.750123 -1981.012028 -1822.361437
75445    gdb_75446                CC1=CCOC(C1)C=O       2.68205    1.224370    0.869110   2.6875   78.65 -0.2430 -0.0279  0.2152  1321.0469  0.157881 -423.046332 -423.037375 -423.036431 -423.080438  32.761 -1874.394483 -1885.660780 -1896.329688 -1746.285383
75446    gdb_75447                CC1=NCCC(O1)C=O       3.11303    1.169140    0.883770   0.9095   74.18 -0.2495 -0.0383  0.2112  1289.4802  0.146688 -439.118045 -439.109131 -439.108187 -439.152663  31.824 -1770.790865 -1781.194964 -1791.270876 -1649.380424
75447    gdb_75448                CC1=CCCC1(C)C#C       2.15938    1.515940    1.222530   0.5558   90.40 -0.2333  0.0242  0.2575  1165.9618  0.180907 -349.946838 -349.937184 -349.936240 -349.980697  36.961 -2084.970189 -2097.577472 -2109.432372 -1943.847179
75448    gdb_75449                CC1=CCCC1(C)C#N       1.92982    1.597610    1.334330   3.9459   84.91 -0.2503  0.0056  0.2559  1126.2891  0.170845 -366.056155 -366.046904 -366.045959 -366.089842  34.745 -2004.963419 -2016.934408 -2028.195684 -1870.109852
75449    gdb_75450                CC1=CCCC1(N)C#N       1.95864    1.613250    1.336680   2.8778   81.67 -0.2523  0.0027  0.2550  1102.2568  0.159875 -382.100130 -382.090959 -382.090015 -382.133758  34.325 -1883.953955 -1895.085965 -1905.754873 -1755.440740
75450    gdb_75451                CC1=CCCC1(O)C#C       1.99859    1.589510    1.323230   1.1888   83.39 -0.2379  0.0138  0.2517  1110.2277  0.157111 -385.872956 -385.863462 -385.862518 -385.906854  35.822 -1902.275336 -1913.205288 -1923.874196 -1774.291738
75451    gdb_75452                CC1=CCCC1(O)C#N       2.00266    1.607110    1.329770   3.1903   78.10 -0.2575 -0.0054  0.2521  1085.8321  0.146917 -401.980051 -401.970962 -401.970018 -402.013710  33.667 -1820.874241 -1831.169153 -1841.245065 -1699.118042
75452    gdb_75453                CC1=CCNC1(C)C#N       1.96721    1.626640    1.350980   3.2150   81.92 -0.2357  0.0018  0.2376  1097.8889  0.159103 -382.095725 -382.086523 -382.085578 -382.129310  34.362 -1881.189778 -1892.302335 -1902.970616 -1752.649580
75453    gdb_75454                CC1=CCOC1(C)C#C       2.02396    1.615660    1.337030   1.7464   83.53 -0.2373  0.0144  0.2518  1103.6413  0.156452 -385.867474 -385.857993 -385.857049 -385.901404  35.516 -1898.835331 -1909.773441 -1920.442349 -1770.871814
75454    gdb_75455                CC1=CCOC1(C)C#N       2.02206    1.635310    1.350210   4.3647   78.21 -0.2565 -0.0043  0.2522  1077.8580  0.146207 -401.975256 -401.966138 -401.965194 -402.008920  33.460 -1817.865335 -1828.142050 -1838.217962 -1696.112274
75455    gdb_75456                NC1=NCCC1(N)C#N       2.07598    1.640530    1.385120   4.4891   73.98 -0.2369  0.0001  0.2371  1035.5580  0.138035 -414.214775 -414.206123 -414.205179 -414.247734  32.903 -1658.686382 -1668.365708 -1677.848624 -1542.508111
75456    gdb_75457                NC1=NCCC1(O)C#C       2.09910    1.626620    1.372510   2.4400   75.62 -0.2273  0.0080  0.2353  1043.5857  0.135593 -417.988780 -417.979903 -417.978959 -418.021858  34.136 -1677.747595 -1687.286360 -1696.769276 -1562.004188
75457    gdb_75458                NC1=NCCC1(O)C#N       2.11355    1.639800    1.375990   3.3058   70.61 -0.2433 -0.0125  0.2308  1020.3209  0.125121 -434.094154 -434.085602 -434.084658 -434.127093  32.191 -1595.266557 -1604.120082 -1613.010002 -1485.813300
75458    gdb_75459                CC1=CCCC1(C)C=O       2.12680    1.515440    1.235360   2.5486   85.00 -0.2307 -0.0244  0.2064  1155.0838  0.181005 -387.127430 -387.117789 -387.116844 -387.161997  35.668 -2061.617441 -2074.232255 -2086.086527 -1920.682685
75459    gdb_75460                CC1=CCCC1(O)C=O       2.23499    1.539380    1.213580   2.3080   78.10 -0.2418 -0.0384  0.2034  1117.1049  0.157839 -423.059316 -423.050214 -423.049270 -423.093169  33.925 -1882.542060 -1893.717368 -1904.386276 -1754.274201
75460    gdb_75461                CC1=CCOC1(C)C=O       2.22493    1.579460    1.265930   2.6350   78.20 -0.2287 -0.0325  0.1962  1096.7916  0.156415 -423.050546 -423.041052 -423.040108 -423.084783  34.423 -1877.038806 -1887.968131 -1898.637039 -1749.011910
75461    gdb_75462                NC1=NCCC1(O)C=O       2.38662    1.550050    1.251450   0.3029   70.54 -0.2383 -0.0457  0.1925  1053.5016  0.136516 -455.175811 -455.167400 -455.166456 -455.208691  32.043 -1658.435378 -1668.265934 -1677.748850 -1542.311700
75462    gdb_75463                 CC1=CCCC12CCC2       2.46385    1.550490    1.156220   0.1701   91.50 -0.2212  0.0347  0.2559  1180.4548  0.206958 -351.168394 -351.159604 -351.158660 -351.201620  34.628 -2223.655953 -2238.582509 -2251.623401 -2068.764769
75463    gdb_75464                 CC1=CCCC11CCO1       2.50154    1.603950    1.176610   1.5424   84.59 -0.2314  0.0220  0.2534  1133.8268  0.183075 -387.097710 -387.089034 -387.088090 -387.131265  33.002 -2042.967874 -2056.188233 -2068.043133 -1901.398078
75464    gdb_75465                 CC1=CCCC12COC2       2.51290    1.545370    1.144570   1.7604   84.06 -0.2311  0.0250  0.2561  1145.7979  0.183244 -387.088227 -387.079569 -387.078625 -387.121935  32.751 -2037.017206 -2050.248861 -2062.103761 -1895.543419
75465    gdb_75466                 CC1=CCOC12CCC2       2.51666    1.626180    1.189280   1.5090   85.07 -0.2200  0.0253  0.2452  1123.6805  0.182677 -387.095242 -387.086681 -387.085737 -387.128243  33.238 -2041.419181 -2054.711705 -2066.566605 -1899.501746
75466    gdb_75467                 CC1=CCOC12COC2       2.58000    1.623300    1.182290   2.5091   77.59 -0.2323  0.0150  0.2473  1086.7799  0.158803 -423.012941 -423.004474 -423.003530 -423.046397  31.454 -1853.441330 -1865.015106 -1875.684014 -1724.924350
75467    gdb_75468                 CC1=CCCC1C1CC1       2.63331    1.275420    0.908360   0.2023   92.30 -0.2243  0.0348  0.2590  1352.4379  0.206676 -351.165280 -351.156171 -351.155227 -351.199222  35.120 -2221.701890 -2236.428271 -2249.469163 -2067.260002
75468    gdb_75469                 CC1=CCCC1C1CO1       2.49929    1.339640    0.957580   1.8046   84.57 -0.2324  0.0256  0.2580  1277.4188  0.182644 -387.087936 -387.078976 -387.078032 -387.122132  33.425 -2036.834601 -2049.876748 -2061.731648 -1895.667038
75469    gdb_75470                 CC1=CCCC1N1CC1       2.66138    1.367250    0.952620   1.0350   89.31 -0.2248  0.0316  0.2565  1285.7994  0.194781 -367.200149 -367.191238 -367.190294 -367.233863  34.122 -2094.978330 -2108.939777 -2121.387673 -1946.770744
75470    gdb_75471                 CC1=CCOC1C1CC1       2.61778    1.356940    0.951640   1.6067   85.64 -0.2249  0.0248  0.2497  1279.8522  0.182388 -387.086992 -387.078025 -387.077081 -387.121046  33.645 -2036.242232 -2049.279987 -2061.134887 -1894.985564
75471    gdb_75472                 CC1=CCOC1C1CN1       2.50563    1.478580    1.084930   2.1598   80.89 -0.2338  0.0184  0.2522  1176.7637  0.171556 -403.128327 -403.119614 -403.118670 -403.162110  32.424 -1913.576145 -1925.884107 -1937.146011 -1778.526796
75472    gdb_75473                 CC1=CCOC1C1CO1       2.46370    1.541510    1.144940   1.6196   77.37 -0.2301  0.0219  0.2520  1130.7655  0.158675 -423.008318 -422.999710 -422.998765 -423.042085  31.663 -1850.540356 -1862.025653 -1872.693934 -1722.218531
75473    gdb_75474                  CC1=CCCC1CC#C       2.80825    1.187760    0.916060   0.4884   90.58 -0.2258  0.0299  0.2556  1327.0641  0.181763 -349.944457 -349.934978 -349.934034 -349.978925  35.706 -2083.476090 -2096.193187 -2108.048087 -1942.735234
75474    gdb_75475                  CC1=CCCC1CC#N       2.79579    1.204700    0.928220   3.8372   85.24 -0.2403  0.0168  0.2571  1290.6855  0.171628 -366.053779 -366.044693 -366.043749 -366.088044  33.542 -2003.472457 -2015.546985 -2026.808889 -1868.981591
75475    gdb_75476                  CC1=CCOC1CC#C       2.88110    1.145410    0.864920   2.3232   84.46 -0.2289  0.0164  0.2453  1346.7822  0.157246 -385.865609 -385.856236 -385.855292 -385.900254  34.293 -1897.665027 -1908.670907 -1919.339815 -1770.150178
75476    gdb_75477                  CC1=CCOC1CC#N       2.88881    1.150210    0.868420   5.7170   79.24 -0.2461  0.0027  0.2488  1315.5335  0.147074 -401.974370 -401.965381 -401.964437 -402.008844  32.153 -1817.309362 -1827.667026 -1837.742938 -1696.064583
75477    gdb_75478                  CC1=CCCC1CC=O       2.64017    1.090570    0.843700   2.7847   85.94 -0.2331 -0.0200  0.2131  1405.3354  0.181629 -387.123073 -387.113532 -387.112588 -387.158475  34.473 -2058.883384 -2071.560949 -2083.415849 -1918.472598
75478    gdb_75479                  CC1=CCCC1NC=O       2.64305    1.179520    0.913370   3.6602   83.59 -0.2372  0.0152  0.2524  1322.3639  0.171507 -403.198499 -403.189220 -403.188276 -403.233614  33.668 -1957.609707 -1969.562498 -1980.824402 -1823.396199
75479    gdb_75480                  CC1=CCCC1OC=O       2.94875    1.079240    0.830330   4.0950   80.24 -0.2487  0.0074  0.2561  1378.5409  0.158499 -423.072311 -423.063204 -423.062260 -423.107178  32.632 -1890.696540 -1901.868710 -1912.537618 -1763.064974
75480    gdb_75481                  CC1=CCOC1CC=O       2.82241    1.074190    0.817840   3.8830   79.24 -0.2353 -0.0179  0.2173  1392.1565  0.157309 -423.044539 -423.035143 -423.034199 -423.080016  33.069 -1873.269360 -1884.260180 -1894.929088 -1746.020575
75481    gdb_75482                  CC1=CCOC1OC=N       2.78326    1.180010    0.900090   3.2083   77.58 -0.2550  0.0057  0.2607  1308.2287  0.146776 -439.095690 -439.086663 -439.085719 -439.130372  31.992 -1756.762901 -1767.096092 -1777.172004 -1635.392620
75482    gdb_75483                  CC1=CCOC1OC=O       2.80189    1.166400    0.891770   4.5426   72.85 -0.2589 -0.0007  0.2581  1289.9915  0.134532 -458.998568 -458.989737 -458.988793 -459.033006  31.025 -1708.088911 -1717.656540 -1727.139456 -1593.303082
75483    gdb_75484               CC1=CCCC2(C)CC12       2.44802    1.467200    1.101920   0.3065   92.07 -0.2131  0.0302  0.2433  1231.6934  0.206770 -351.176571 -351.167660 -351.166716 -351.209376  35.728 -2228.787094 -2243.637722 -2256.678614 -2073.631728
75484    gdb_75485               CC1=CCCC2(C)NC12       2.51477    1.476170    1.106810   1.5047   88.66 -0.2160  0.0242  0.2402  1210.1100  0.195287 -367.220019 -367.211210 -367.210265 -367.252788  34.977 -2107.446933 -2121.472387 -2133.919656 -1958.646352
75485    gdb_75486               CC1=CCCC2(C)OC12       2.57504    1.484490    1.107590   1.6843   84.67 -0.2269  0.0115  0.2384  1191.9900  0.182365 -387.106283 -387.097486 -387.096542 -387.139131  34.389 -2048.347508 -2061.491939 -2073.346839 -1906.334064
75486    gdb_75487               CC1=CCCC2(O)CC12       2.48217    1.485700    1.109480   1.2827   84.74 -0.2169  0.0257  0.2426  1180.3972  0.183007 -387.100579 -387.091924 -387.090980 -387.133175  34.639 -2044.768197 -2058.001734 -2069.856634 -1902.596620
75487    gdb_75488               CC1=CCOC2(C)CC12       2.60826    1.489310    1.139540   1.1490   85.04 -0.2135  0.0228  0.2364  1172.7909  0.182286 -387.091983 -387.083250 -387.082306 -387.124742  34.437 -2039.374130 -2052.558721 -2064.413621 -1897.304837
75488    gdb_75489               CC1=CCCC2(C1)CC2       2.64328    1.341560    1.024430   0.1221   91.99 -0.2261  0.0361  0.2622  1276.1625  0.207125 -351.173138 -351.164410 -351.163466 -351.206086  34.983 -2226.632855 -2241.598317 -2254.639209 -2071.567224
75489    gdb_75490               CC1=CCCC2(CO2)C1       2.73207    1.364100    1.038580   1.7398   84.98 -0.2310  0.0309  0.2620  1227.2595  0.182993 -387.099309 -387.090777 -387.089833 -387.132241  33.434 -2043.971261 -2057.281981 -2069.136881 -1902.010527
75490    gdb_75491               CC1=CCOC2(C1)CC2       2.84687    1.365000    1.062650   1.2838   85.00 -0.2330  0.0292  0.2622  1213.7369  0.182633 -387.091411 -387.082879 -387.081935 -387.124224  33.700 -2039.015194 -2052.325915 -2064.180815 -1896.979787
75491    gdb_75492               CC1=NCCC2(O1)CC2       2.73700    1.483640    1.101820   1.7258   80.96 -0.2335  0.0342  0.2677  1163.1386  0.171395 -403.164296 -403.155859 -403.154915 -403.197217  32.746 -1936.147017 -1948.628171 -1959.890075 -1800.556754
75492    gdb_75493                 CC1=CCCC2CC12C       2.10097    1.746160    1.197500   0.1883   91.60 -0.2208  0.0301  0.2509  1170.3541  0.206805 -351.171702 -351.162735 -351.161790 -351.204641  35.720 -2225.731752 -2240.547240 -2253.587504 -2070.660473
75493    gdb_75494                 CC1=CCCC2CC12O       2.15128    1.775430    1.197800   1.1659   84.37 -0.2247  0.0235  0.2482  1126.4343  0.182828 -387.095535 -387.086741 -387.085796 -387.128383  34.743 -2041.603042 -2054.749355 -2066.603628 -1899.589597
75494    gdb_75495                 CC1=CCCC2NC12C       2.14594    1.764340    1.195500   1.5159   88.10 -0.2266  0.0261  0.2527  1150.1177  0.195375 -367.214680 -367.205844 -367.204900 -367.247558  34.926 -2104.096663 -2118.105174 -2130.553070 -1955.364480
75495    gdb_75496                 CC1=CCCC2OC12C       2.19291    1.774680    1.181960   1.7952   84.14 -0.2322  0.0145  0.2467  1136.6032  0.182473 -387.100210 -387.091400 -387.090456 -387.133178  34.341 -2044.536646 -2057.672920 -2069.527820 -1902.598503
75496    gdb_75497                 CC1=CCOC2CC12C       2.18384    1.790370    1.221010   1.4941   84.57 -0.2266  0.0203  0.2470  1115.9478  0.182399 -387.087657 -387.078885 -387.077940 -387.120460  34.345 -2036.659526 -2049.819644 -2061.673917 -1894.617843
75497    gdb_75498                 CC1=CCOC2CC12O       2.23822    1.819550    1.222310   1.8692   77.44 -0.2305  0.0142  0.2447  1072.1927  0.158432 -423.010564 -423.001974 -423.001029 -423.043260  33.356 -1851.949741 -1863.446334 -1874.114614 -1722.955854
75498    gdb_75499                 CC1=CCCC2CC1C2       2.44803    1.629300    1.196490   0.2620   90.93 -0.2199  0.0288  0.2487  1153.7706  0.208747 -351.161501 -351.153345 -351.152400 -351.193665  33.402 -2219.330533 -2234.654930 -2247.695195 -2063.772935
75499    gdb_75500                 CC1=CCCC2CC1O2       2.55654    1.654680    1.220580   1.6692   83.70 -0.2264  0.0140  0.2404  1107.5448  0.184649 -387.088304 -387.080351 -387.079407 -387.120380  31.941 -2037.065524 -2050.739573 -2062.594473 -1894.567643
75500    gdb_75501                 CC1=CCOC2CC1C2       2.58075    1.655440    1.230140   1.4296   84.02 -0.2268  0.0205  0.2473  1096.9497  0.184273 -387.078905 -387.070936 -387.069991 -387.110958  32.131 -2031.167567 -2044.831575 -2056.685848 -1888.655253
75501    gdb_75502                 CC1=CCCC2CC2C1       2.54196    1.427850    0.999600   0.0932   91.56 -0.2217  0.0332  0.2549  1271.0961  0.208009 -351.162678 -351.154176 -351.153232 -351.195324  34.406 -2220.069111 -2235.176390 -2248.217282 -2064.813972
75502    gdb_75503                 CC1=CCCC2OC2C1       2.59362    1.444180    1.008240   1.8211   83.81 -0.2317  0.0239  0.2555  1222.9442  0.183923 -387.088544 -387.080267 -387.079323 -387.121101  32.846 -2037.216126 -2050.686862 -2062.541762 -1895.020077
75503    gdb_75504                 CC1=CCOC2CC2C1       2.72575    1.464570    1.039810   1.1787   84.75 -0.2271  0.0277  0.2549  1202.9652  0.183607 -387.080908 -387.072637 -387.071693 -387.113402  32.937 -2032.424467 -2045.898968 -2057.753868 -1890.188885
75504    gdb_75505                 CC1=NCCC2CC2O1       2.67547    1.570480    1.080090   1.6108   80.85 -0.2285  0.0285  0.2570  1155.2186  0.171856 -403.148686 -403.140393 -403.139449 -403.181401  32.292 -1926.351601 -1938.923116 -1950.185020 -1790.632072
75505    gdb_75506                 CC1=CCCC2CCC12       2.20470    1.735670    1.074180   0.2046   91.68 -0.2236  0.0333  0.2569  1205.1832  0.208213 -351.173669 -351.165274 -351.164330 -351.206311  33.702 -2226.966063 -2242.140485 -2255.181377 -2071.708413
75506    gdb_75507                 CC1=CCCC2COC12       2.15772    1.883530    1.104440   1.6864   84.41 -0.2366  0.0198  0.2564  1146.7141  0.184447 -387.095033 -387.086828 -387.085884 -387.127769  31.960 -2041.288032 -2054.803948 -2066.658848 -1899.204307
75507    gdb_75508                 CC1=CCCC2OCC12       2.23193    1.777190    1.083860   1.7535   84.03 -0.2333  0.0229  0.2562  1157.6790  0.184364 -387.095184 -387.086975 -387.086031 -387.127900  32.032 -2041.382786 -2054.896192 -2066.751092 -1899.286510
75508    gdb_75509                 CC1=CCOC2CCC12       2.35200    1.753760    1.111960   1.2583   85.02 -0.2309  0.0256  0.2565  1146.1237  0.183895 -387.092897 -387.084695 -387.083750 -387.125465  32.263 -2039.947673 -2053.465472 -2065.319744 -1897.758526
75509    gdb_75510                 CC1=CCOC2COC12       2.25846    1.928310    1.139440   1.7057   77.63 -0.2449  0.0108  0.2558  1089.5385  0.159978 -423.011942 -423.003896 -423.002952 -423.044671  30.582 -1852.814449 -1864.652406 -1875.321314 -1723.841269
75510    gdb_75511                CC1=CCCC=C(C1)C       1.95468    1.574980    0.962960   0.2615   94.07 -0.2219  0.0264  0.2483  1327.1858  0.206155 -351.179357 -351.169975 -351.169031 -351.213200  36.397 -2230.535334 -2245.090405 -2258.131297 -2076.031323
75511    gdb_75512                 CC1=CCCC=CC1=O       2.48885    1.547000    1.006180   3.6929   86.14 -0.2418 -0.0611  0.1807  1194.8078  0.160247 -385.929257 -385.920752 -385.919808 -385.962692  32.156 -1937.604720 -1949.155278 -1959.824186 -1809.330585
75512    gdb_75513                 CC1=CCNC=CC1=O       2.57636    1.560420    1.050380   5.3754   83.30 -0.2143 -0.0422  0.1721  1144.9432  0.149107 -401.982828 -401.974353 -401.973409 -402.015825  32.000 -1822.616833 -1833.297036 -1843.372948 -1700.445224
75513    gdb_75514                 CC1=CNCC=CC1=O       2.51720    1.623160    1.031520   5.4635   83.93 -0.2076 -0.0454  0.1622  1148.0858  0.149142 -401.979887 -401.971431 -401.970487 -402.012848  31.950 -1820.771329 -1831.463455 -1841.539367 -1698.577129
75514    gdb_75515             C1CN=C(C(=O)C=C1)N       2.51936    1.650190    1.077260   1.9127   79.12 -0.2286 -0.0741  0.1545  1102.6306  0.138049 -418.041547 -418.033589 -418.032644 -418.074074  30.750 -1710.859363 -1720.974808 -1730.457096 -1594.770198
75515    gdb_75516                 CC1=CCCC=CC=C1       2.44151    1.441070    1.045810   0.2814   95.90 -0.2085 -0.0257  0.1828  1234.5676  0.184146 -349.972985 -349.964430 -349.963486 -350.005839  33.526 -2101.377666 -2114.674582 -2126.529482 -1959.624011
75516    gdb_75517                  CC1=CCCC=CCC1       2.28113    1.403200    1.040570   0.1703   93.65 -0.2262  0.0266  0.2528  1279.8305  0.207684 -351.168223 -351.159272 -351.158328 -351.201601  35.269 -2223.548649 -2238.374176 -2251.415068 -2068.752846
75517    gdb_75518                  CC1=CCCN=COC1       2.58870    1.452570    1.117720   1.9142   82.85 -0.2344  0.0129  0.2473  1166.7040  0.171800 -403.149840 -403.141286 -403.140342 -403.182825  32.793 -1927.075746 -1939.483482 -1950.745386 -1791.525645
75518    gdb_75519                  CC1=CCOC=NCC1       2.47672    1.451850    1.074350   2.3061   82.09 -0.2371  0.0013  0.2384  1187.3721  0.172610 -403.150705 -403.142152 -403.141208 -403.183951  32.581 -1927.618542 -1940.026905 -1951.288809 -1792.232220
75519    gdb_75520                  CC1=NCCC=CCO1       2.36923    1.682590    1.136570   1.4653   82.48 -0.2350  0.0160  0.2510  1133.4744  0.171544 -403.153881 -403.145262 -403.144318 -403.187118  32.983 -1929.611510 -1941.978458 -1953.240362 -1794.219541
75520    gdb_75521                CC1=CCCCC(=O)C1       2.01544    1.672500    1.038620   2.6538   85.11 -0.2227 -0.0106  0.2120  1217.1713  0.183428 -387.131474 -387.122667 -387.121723 -387.164915  33.864 -2064.155087 -2077.293243 -2089.148143 -1922.513756
75521    gdb_75522                CC1=CCCCC(=O)N1       2.06375    1.641330    0.961690   3.1096   83.92 -0.2129  0.0038  0.2167  1244.6064  0.172935 -403.208148 -403.199488 -403.198544 -403.241545  33.086 -1963.664541 -1976.005761 -1987.267665 -1828.372973
75522    gdb_75523                CC1=CCCNC(=O)C1       2.07910    1.628810    1.013750   3.6236   82.03 -0.2289  0.0187  0.2476  1215.2800  0.172632 -403.200898 -403.192221 -403.191276 -403.234269  33.328 -1959.115101 -1971.445653 -1982.706929 -1823.807218
75523    gdb_75524                CC1=CCCNC(=O)N1       2.14476    1.663050    0.979320   3.0654   79.96 -0.2089  0.0206  0.2295  1209.2485  0.162107 -419.268729 -419.260185 -419.259240 -419.301941  32.569 -1853.075493 -1864.600323 -1875.268603 -1724.045209
75524    gdb_75525                CC1=CCCOC(=N)C1       2.12683    1.646520    1.023040   2.7755   82.93 -0.2381  0.0108  0.2488  1204.9071  0.171880 -403.166655 -403.157913 -403.156968 -403.200222  33.175 -1937.627310 -1949.917074 -1961.178351 -1802.442419
75525    gdb_75526                CC1=CCCOC(=O)C1       2.09910    1.656220    1.019660   4.2037   78.21 -0.2384  0.0025  0.2410  1190.2669  0.159418 -423.066258 -423.057529 -423.056585 -423.100151  32.418 -1886.898228 -1898.307596 -1908.976504 -1758.655468
75526    gdb_75527                CC1=CCCOC(=O)N1       2.21739    1.676750    1.003080   4.2604   76.24 -0.2200  0.0106  0.2306  1174.0100  0.149303 -439.141723 -439.133410 -439.132466 -439.174775  31.349 -1785.649023 -1796.430255 -1806.506167 -1663.255903
75527    gdb_75528                CC1=CCNCC(=O)C1       2.06682    1.660400    1.027760   3.0815   81.77 -0.2187 -0.0140  0.2048  1203.0885  0.171852 -403.162255 -403.153494 -403.152550 -403.195773  33.303 -1934.866271 -1947.144112 -1958.406016 -1799.650631
75528    gdb_75529                CC1=CCOCC(=O)C1       2.09679    1.647920    1.018310   3.0014   78.16 -0.2250 -0.0222  0.2028  1191.3355  0.158990 -423.040698 -423.031996 -423.031052 -423.074392  32.517 -1870.859098 -1882.285409 -1892.954317 -1742.491464
75529    gdb_75530                CC1=CCOCC(=O)N1       2.14331    1.684060    0.983050   3.5913   77.12 -0.2197 -0.0070  0.2127  1188.4230  0.148652 -439.121650 -439.113200 -439.112256 -439.154981  31.628 -1773.053035 -1783.748298 -1793.824210 -1650.834989
75530    gdb_75531                CC1=NCCCC(=O)O1       2.15507    1.719360    1.013910   2.6792   75.30 -0.2530 -0.0133  0.2397  1168.5095  0.147675 -439.136331 -439.127753 -439.126809 -439.170001  31.565 -1782.265495 -1792.880437 -1802.956349 -1660.260175
75531    gdb_75532                CC1=NCCNC(=O)N1       2.26827    1.638190    0.995070   1.7482   75.79 -0.2376  0.0049  0.2424  1177.1707  0.150162 -435.328104 -435.319548 -435.318604 -435.361715  31.772 -1741.729668 -1752.357788 -1762.433700 -1619.327135
75532    gdb_75533                CC1=NCCNC(=O)O1       2.21677    1.765490    1.045930   3.3665   71.67 -0.2491  0.0064  0.2555  1127.1206  0.136685 -455.198455 -455.189954 -455.189010 -455.232158  31.075 -1672.644692 -1682.418772 -1691.901688 -1557.037454
75533    gdb_75534                CC1=NCCOC(=N)N1       2.33138    1.657620    1.018810   1.4833   77.65 -0.2313  0.0054  0.2367  1161.6296  0.149590 -435.295448 -435.287035 -435.286090 -435.328765  31.512 -1721.237734 -1731.955588 -1742.030872 -1598.650714
75534    gdb_75535                CC1=NCCOC(=O)N1       2.34652    1.649640    1.018280   2.7752   72.05 -0.2523 -0.0057  0.2466  1143.0752  0.137521 -455.200585 -455.192353 -455.191408 -455.233747  30.410 -1673.981286 -1683.924167 -1693.406455 -1558.034566
75535    gdb_75536                CC1=NCCOC(=O)O1       2.29037    1.784050    1.076970   3.4368   67.80 -0.2658 -0.0053  0.2605  1090.6813  0.124033 -475.070090 -475.061914 -475.060969 -475.103387  29.696 -1604.365438 -1613.454906 -1622.344198 -1495.240995
75536    gdb_75537              C1COC(=O)NC(=N1)N       2.39471    1.661830    1.029420   3.5217   68.57 -0.2437  0.0072  0.2509  1106.5255  0.127172 -471.256601 -471.248669 -471.247725 -471.289514  29.768 -1560.527659 -1569.769612 -1578.659532 -1450.802063
75537    gdb_75538                 CC1=CCCCC1(C)C       2.07594    1.580940    1.149130   0.1471   94.75 -0.2255  0.0352  0.2608  1242.2378  0.229461 -352.390623 -352.380914 -352.379970 -352.424154  38.745 -2362.764030 -2378.891012 -2393.117896 -2194.693275
75538    gdb_75539                 CC1=CCCCC1(C)O       2.12433    1.622200    1.160780   1.2807   87.81 -0.2327  0.0255  0.2582  1194.2822  0.205413 -388.320113 -388.310473 -388.309529 -388.353720  37.843 -2182.185138 -2196.577684 -2209.618576 -2027.277011
75539    gdb_75540                 CC1=CCCOC1(C)C       2.09514    1.673430    1.204090   1.0616   88.14 -0.2333  0.0290  0.2624  1177.4182  0.204957 -388.314224 -388.304588 -388.303644 -388.347932  37.556 -2178.489737 -2192.884794 -2205.925686 -2023.644989
75540    gdb_75541                 CC1=CCOCC1(C)C       2.13557    1.629900    1.184450   1.3370   87.75 -0.2331  0.0278  0.2609  1181.6602  0.205304 -388.309316 -388.299795 -388.298850 -388.342699  37.244 -2175.409923 -2189.877143 -2202.917408 -2020.361234
75541    gdb_75542                 CC1=CCOCC1(C)O       2.20595    1.666220    1.195680   1.6982   80.61 -0.2380  0.0185  0.2565  1133.3526  0.181858 -424.240208 -424.231004 -424.230059 -424.273394  35.892 -1995.710798 -2008.599206 -2020.453478 -1853.653428
75542    gdb_75543                 CC1=CCCCC12CC2       2.30790    1.644670    1.090380   0.1639   92.61 -0.2146  0.0341  0.2487  1204.4242  0.207636 -351.172190 -351.163606 -351.162662 -351.204864  34.844 -2226.037977 -2241.093800 -2254.134692 -2070.800408
75543    gdb_75544                 CC1=CCCCC11CN1       2.35207    1.649200    1.093360   1.4766   89.09 -0.2168  0.0238  0.2406  1181.0674  0.196418 -367.214407 -367.205963 -367.205018 -367.247017  33.930 -2103.925353 -2118.179847 -2130.627116 -1955.024997
75544    gdb_75545                 CC1=CCCCC11CO1       2.38873    1.667580    1.100690   1.7272   85.44 -0.2336  0.0156  0.2492  1160.0385  0.183564 -387.099153 -387.090771 -387.089827 -387.131812  33.249 -2043.873369 -2057.278216 -2069.133116 -1901.741326
75545    gdb_75546                 CC1=CCCOC12CC2       2.34995    1.750180    1.134450   1.0516   86.13 -0.2183  0.0268  0.2451  1139.6911  0.183179 -387.091358 -387.082952 -387.082008 -387.123977  33.560 -2038.981936 -2052.371723 -2064.226624 -1896.824793
75546    gdb_75547                 CC1=CCOCC12CC2       2.36174    1.687530    1.113040   1.3992   85.79 -0.2231  0.0265  0.2495  1151.3345  0.183482 -387.087849 -387.079438 -387.078494 -387.120478  33.323 -2036.780007 -2050.166657 -2062.021557 -1894.629139
75547    gdb_75548                 CC1=CCOCC11CN1       2.40978    1.690140    1.114470   2.2516   82.25 -0.2256  0.0160  0.2416  1128.9968  0.172169 -403.129216 -403.120912 -403.119967 -403.161857  32.469 -1914.134001 -1926.698614 -1937.959890 -1778.368036
75548    gdb_75549                 CC1=CCOCC11CO1       2.46166    1.688900    1.116000   1.3024   78.38 -0.2392  0.0105  0.2497  1110.7851  0.159303 -423.012913 -423.004634 -423.003689 -423.045670  31.797 -1853.423760 -1865.115508 -1875.783788 -1724.468151
75549    gdb_75550                  CC1=CCCCC1C#C       2.47632    1.389050    0.960470   0.6494   91.05 -0.2325  0.0245  0.2571  1275.1095  0.182709 -349.948605 -349.939549 -349.938605 -349.982103  35.227 -2086.078997 -2099.061531 -2110.916431 -1944.729457
75550    gdb_75551                  CC1=CCCCC1C#N       2.48792    1.399400    0.965790   4.1018   85.65 -0.2494  0.0079  0.2573  1246.3550  0.172485 -366.057931 -366.049222 -366.048278 -366.091306  33.132 -2006.077875 -2018.388974 -2029.650878 -1871.028525
75551    gdb_75552                  CC1=CCCNC1C#N       2.12489    1.634360    1.100420   4.6856   81.63 -0.2403  0.0032  0.2435  1156.4541  0.161057 -382.092559 -382.083929 -382.082985 -382.125846  32.578 -1879.203085 -1890.674577 -1901.343485 -1750.475889
75552    gdb_75553                  CC1=CCCOC1C#C       2.48457    1.473810    1.013840   1.4671   84.27 -0.2422  0.0172  0.2594  1202.9717  0.158364 -385.862251 -385.853418 -385.852474 -385.895631  33.733 -1895.557852 -1906.902587 -1917.571495 -1767.249204
75553    gdb_75554                  CC1=CCCOC1C#N       2.48749    1.487530    1.022530   4.7578   78.90 -0.2595 -0.0006  0.2589  1174.1232  0.148038 -401.969107 -401.960596 -401.959652 -402.002375  31.723 -1814.006782 -1824.664395 -1834.740307 -1692.005227
75554    gdb_75555                  CC1=CCOCC1C#C       2.08610    1.648780    1.104900   1.5528   83.90 -0.2397  0.0173  0.2570  1161.6486  0.158582 -385.864080 -385.855228 -385.854284 -385.897471  33.602 -1896.705566 -1908.038378 -1918.707286 -1768.403821
75555    gdb_75556                  CC1=CCOCC1C#N       2.08869    1.669170    1.112800   4.6383   78.66 -0.2586 -0.0007  0.2579  1134.6556  0.148353 -401.972529 -401.964043 -401.963099 -402.005768  31.491 -1816.154118 -1826.827419 -1836.903331 -1694.134365
75556    gdb_75557                  NC1=NCCNC1C#N       2.66817    1.480190    1.022450   2.6908   75.68 -0.2379  0.0075  0.2454  1138.7568  0.138941 -414.204024 -414.195878 -414.194934 -414.236746  31.115 -1651.940033 -1661.936879 -1671.419795 -1535.613042
75557    gdb_75558                  NC1=NCCOC1C#C       2.64729    1.507590    1.041490   1.2258   77.36 -0.2261  0.0193  0.2454  1135.2195  0.136454 -417.975851 -417.967498 -417.966554 -418.008684  32.242 -1669.634532 -1679.502111 -1688.985027 -1553.737384
75558    gdb_75559                  NC1=NCCOC1C#N       2.65207    1.520670    1.047960   2.8272   72.17 -0.2453  0.0001  0.2454  1108.0166  0.125984 -434.080714 -434.072657 -434.071713 -434.113443  30.344 -1586.832837 -1595.996978 -1604.886898 -1477.247802
75559    gdb_75560                  CC1=CCCCC1C=O       2.44974    1.336760    0.929700   2.7802   86.10 -0.2372 -0.0207  0.2165  1292.9553  0.182639 -387.127499 -387.118398 -387.117454 -387.161739  34.045 -2061.660739 -2074.614407 -2086.469308 -1920.520787
75560    gdb_75561                  CC1=CCCCN1C=O       2.71444    1.419440    0.997480   3.5445   84.89 -0.2130  0.0024  0.2155  1212.9712  0.172669 -403.199851 -403.191298 -403.190354 -403.233091  32.621 -1958.458099 -1970.866462 -1982.128366 -1823.068012
75561    gdb_75562                  CC1=CCCOC1C=O       2.14394    1.598210    1.039450   3.5966   79.29 -0.2367 -0.0236  0.2131  1187.7098  0.158292 -423.039723 -423.030937 -423.029993 -423.073618  32.482 -1870.247276 -1881.620877 -1892.289785 -1742.005772
75562    gdb_75563                  CC1=CCOCC1C=O       2.30455    1.509900    1.064170   2.7161   79.10 -0.2354 -0.0284  0.2069  1168.8508  0.158687 -423.044876 -423.036084 -423.035140 -423.078519  32.454 -1873.480830 -1884.850666 -1895.519574 -1745.081194
75563    gdb_75564              C1CN=C(N(C1)C=O)N       2.44033    1.576160    1.004410   1.9823   76.80 -0.2347 -0.0068  0.2279  1157.4016  0.150893 -435.317430 -435.309333 -435.308389 -435.350130  31.003 -1735.031637 -1745.947784 -1756.023696 -1612.057443
75564    gdb_75565                  NC1=NCCOC1C=O       2.76547    1.468700    1.040060   1.1361   71.97 -0.2311 -0.0466  0.1844  1125.3577  0.136575 -455.160668 -455.152458 -455.151514 -455.193613  30.943 -1648.933010 -1658.889695 -1668.372611 -1532.850120
75565    gdb_75566                 CC1=CCCCC2CC12       2.25984    1.586420    1.163850   0.3724   91.20 -0.2105  0.0258  0.2363  1190.3237  0.208272 -351.155809 -351.147147 -351.146203 -351.188780  34.527 -2215.758752 -2230.765630 -2243.806522 -2060.707553
75566    gdb_75567                 CC1=CCCCC2NC12       2.33544    1.597980    1.201310   1.5101   87.85 -0.2121  0.0225  0.2347  1154.2438  0.196883 -367.200685 -367.192217 -367.191273 -367.233311  33.666 -2095.314674 -2109.554109 -2122.002005 -1946.424359
75567    gdb_75568                 CC1=CCCCC2OC12       2.38800    1.607620    1.218700   1.6132   84.00 -0.2255  0.0106  0.2361  1129.0272  0.184014 -387.085987 -387.077592 -387.076648 -387.118597  32.935 -2035.611586 -2049.008275 -2060.863175 -1893.448794
75568    gdb_75569                 CC1=CCCOC2CC12       2.30717    1.754340    1.145800   1.1328   84.96 -0.2273  0.0213  0.2487  1135.0058  0.183704 -387.081719 -387.073440 -387.072496 -387.114087  32.985 -2032.933377 -2046.402858 -2058.257758 -1890.618729
75569    gdb_75570                 CC1=CCOCC2CC12       2.38527    1.646380    1.100750   1.1987   85.77 -0.2222  0.0244  0.2466  1164.1455  0.184201 -387.082803 -387.074505 -387.073561 -387.115590  32.678 -2033.613597 -2047.071155 -2058.926055 -1891.561875
75570    gdb_75571                 CC1=CCOCC2NC12       2.42003    1.660970    1.091800   2.4960   82.38 -0.2336  0.0137  0.2473  1149.3838  0.172579 -403.120496 -403.112245 -403.111301 -403.153416  31.937 -1908.662122 -1921.259993 -1932.521897 -1773.071233
75571    gdb_75572                 CC1=CCOCC2OC12       2.45661    1.670520    1.099230   2.5511   78.37 -0.2386 -0.0002  0.2385  1128.3787  0.159675 -423.003733 -422.995522 -422.994578 -423.036782  31.259 -1847.663227 -1859.397646 -1870.066554 -1718.890851
75572    gdb_75573                  CC1=CCCCC=C1C       2.34686    1.425750    1.068140   0.1653   95.13 -0.2132 -0.0011  0.2120  1265.7711  0.206730 -351.182937 -351.173673 -351.172729 -351.216262  36.259 -2232.781816 -2247.410933 -2260.451825 -2077.952755
75573    gdb_75574                  CC1=CCOCC=C1C       2.46842    1.441030    1.074890   2.1371   87.24 -0.2280 -0.0164  0.2116  1211.9805  0.182698 -387.097500 -387.088452 -387.087508 -387.130721  34.728 -2042.836097 -2055.823023 -2067.677923 -1901.056713
75574    gdb_75575                  CC1=CCCCC=CC1       2.25118    1.450730    1.082800   0.2287   93.54 -0.2201  0.0249  0.2450  1251.1965  0.207442 -351.169491 -351.160509 -351.159565 -351.203103  35.311 -2224.344330 -2239.150405 -2252.191297 -2069.695364
75575    gdb_75576                  CC1=CCCOC=NC1       2.53354    1.513510    1.097820   1.8268   82.51 -0.2343  0.0043  0.2386  1165.4458  0.171818 -403.146535 -403.137918 -403.136974 -403.179754  32.784 -1925.001829 -1937.370032 -1948.631936 -1789.598565
75576    gdb_75577                  CC1=CCOCC=CC1       2.37006    1.473690    1.092100   2.0171   85.90 -0.2345  0.0043  0.2388  1197.5149  0.183655 -387.082374 -387.073658 -387.072714 -387.115869  33.684 -2033.344396 -2046.539655 -2058.394555 -1891.736950
75577    gdb_75578                  CC1=CCCCCC1=O       2.36267    1.478690    0.961790   3.2049   86.74 -0.2369 -0.0420  0.1949  1265.3555  0.183678 -387.132786 -387.123870 -387.122926 -387.166869  33.768 -2064.978379 -2078.048137 -2089.903037 -1923.739909
75578    gdb_75579                  CC1=CCCCNC1=O       2.44993    1.506970    1.097360   3.6339   82.42 -0.2376 -0.0171  0.2205  1171.3357  0.172952 -403.200957 -403.192235 -403.191291 -403.234141  33.338 -1959.152124 -1971.454438 -1982.716342 -1823.726897
75579    gdb_75580                  CC1=CCCCOC1=O       2.41933    1.584020    1.039850   4.6208   79.48 -0.2573 -0.0307  0.2266  1172.6598  0.160161 -423.073828 -423.065311 -423.064367 -423.107155  31.998 -1891.648471 -1903.190871 -1913.859779 -1763.050541
75580    gdb_75581                  CC1=CCCNCC1=O       2.40545    1.504170    0.968750   3.2960   83.44 -0.2137 -0.0479  0.1658  1234.4345  0.172161 -403.170408 -403.161546 -403.160602 -403.204973  33.326 -1939.982352 -1952.196814 -1963.458718 -1805.423714
75581    gdb_75582                  CC1=CCCOCC1=O       2.42692    1.550890    1.002970   3.0400   80.19 -0.2371 -0.0503  0.1869  1192.0938  0.159531 -423.050098 -423.041484 -423.040540 -423.083742  32.230 -1876.757682 -1888.239214 -1898.908122 -1748.358673
75582    gdb_75583                  CC1=CCOCCC1=O       2.49919    1.500900    0.980110   2.5705   80.36 -0.2422 -0.0499  0.1924  1204.3389  0.159479 -423.050636 -423.042019 -423.041074 -423.084330  32.213 -1877.095282 -1888.574932 -1899.243212 -1748.727648
75583    gdb_75584                  CC1=CCOCOC1=N       2.53778    1.604470    1.042300   2.8549   78.18 -0.2454 -0.0293  0.2161  1141.9001  0.148753 -439.096453 -439.088177 -439.087233 -439.129622  31.046 -1757.241691 -1768.046141 -1778.122053 -1634.921989
75584    gdb_75585                  CC1=CCOCOC1=O       2.55005    1.613400    1.059940   4.4692   72.36 -0.2673 -0.0414  0.2259  1115.5033  0.136365 -458.997192 -458.989011 -458.988066 -459.030221  30.230 -1707.225458 -1717.200969 -1726.683257 -1591.555469
75585    gdb_75586                  CC1=CNCCCC1=O       2.42875    1.514040    0.973150   5.4608   85.78 -0.2011 -0.0216  0.1795  1227.8639  0.172835 -403.187971 -403.179097 -403.178153 -403.221648  33.507 -1951.003292 -1963.210225 -1974.472129 -1815.887427
75586    gdb_75587                  CC1=CNCCNC1=O       2.47794    1.573120    1.007780   5.5621   81.56 -0.1988 -0.0018  0.1970  1180.5414  0.161772 -419.252889 -419.244051 -419.243106 -419.286457  33.129 -1843.135750 -1854.476093 -1865.144373 -1714.328860
75587    gdb_75588                  CC1=CNCCOC1=O       2.49784    1.615560    1.036820   6.3671   77.88 -0.2082 -0.0138  0.1944  1143.9914  0.148980 -439.127346 -439.118710 -439.117766 -439.160704  31.964 -1776.627326 -1787.205873 -1797.281785 -1654.426223
75588    gdb_75589              C1CCN=C(C(=O)C1)N       2.34834    1.587010    1.045020   1.2907   78.78 -0.2256 -0.0489  0.1768  1164.6055  0.161367 -419.242106 -419.233612 -419.232667 -419.275495  32.523 -1836.369320 -1847.925526 -1858.593807 -1707.450106
75589    gdb_75590              C1CNC(=O)C(=NC1)N       2.44314    1.635560    1.039580   2.7685   76.51 -0.2218 -0.0220  0.1998  1137.1896  0.150797 -435.311437 -435.303171 -435.302227 -435.344473  31.837 -1731.270976 -1742.081073 -1752.156985 -1608.507625
75590    gdb_75591                  NC1=NCCCOC1=N       2.41954    1.684340    1.080340   2.0070   77.81 -0.2248 -0.0217  0.2031  1115.5547  0.150222 -435.282169 -435.273992 -435.273048 -435.315083  31.513 -1712.905042 -1723.770988 -1733.846900 -1590.065135
75591    gdb_75592              C1CN=C(C(=O)OC1)N       2.44255    1.686960    1.081530   2.6295   72.46 -0.2346 -0.0361  0.1985  1096.8400  0.137972 -455.182342 -455.174286 -455.173342 -455.215083  30.710 -1662.533640 -1672.586961 -1682.069877 -1546.322738
75592    gdb_75593              C1CN=C(C(=O)CN1)N       2.40749    1.607180    1.032720   0.7933   75.94 -0.2211 -0.0570  0.1642  1143.5576  0.149971 -435.278561 -435.270162 -435.269217 -435.311903  32.027 -1710.640990 -1721.367629 -1731.442913 -1588.069657
75593    gdb_75594              C1COCC(=O)C(=N1)N       2.46848    1.633310    1.025080   0.8680   72.92 -0.2321 -0.0649  0.1672  1124.0930  0.137079 -455.156682 -455.148445 -455.147501 -455.189944  31.129 -1646.431759 -1656.371501 -1665.854417 -1530.547789
75594    gdb_75595                  CC1=CCCCCC=C1       2.45333    1.363530    1.009100   0.2124   95.33 -0.2202 -0.0002  0.2200  1291.8555  0.207651 -351.177873 -351.168952 -351.168007 -351.210941  35.273 -2229.604110 -2244.448463 -2257.488728 -2074.613780
75595    gdb_75596                  CC1=CCCOCC=C1       2.61050    1.374320    1.023460   1.3219   88.38 -0.2299 -0.0136  0.2162  1235.1809  0.183770 -387.094234 -387.085608 -387.084664 -387.127091  33.648 -2040.786652 -2054.038387 -2065.893287 -1898.778856
75596    gdb_75597                  CC1=CCOCCC=C1       2.57349    1.389410    1.025860   1.3492   88.43 -0.2318 -0.0131  0.2188  1234.9055  0.183744 -387.094712 -387.086074 -387.085130 -387.127604  33.657 -2041.086602 -2054.330807 -2066.185707 -1899.100768
75597    gdb_75598                   CC1=CCCCCCC1       2.13356    1.451760    1.020520   0.2623   94.76 -0.2239  0.0305  0.2544  1311.8355  0.231427 -352.379884 -352.370678 -352.369734 -352.413202  36.737 -2356.025211 -2372.467829 -2386.694713 -2187.820796
75598    gdb_75599                   CC1=CCCCCOC1       2.17960    1.530980    1.060370   1.2706   87.71 -0.2362  0.0162  0.2524  1240.7177  0.207399 -388.295294 -388.286296 -388.285352 -388.328488  35.255 -2166.610992 -2181.406399 -2194.447291 -2011.443704
75599    gdb_75600                   CC1=CCCCOCC1       2.25555    1.491360    1.049990   1.0455   88.51 -0.2254  0.0283  0.2538  1250.1429  0.207166 -388.299422 -388.290447 -388.289503 -388.332611  35.231 -2169.201349 -2184.011189 -2197.052081 -2014.030924
75600    gdb_75601                   CC1=CCCOCCC1       2.24978    1.494750    1.050260   1.0424   88.39 -0.2250  0.0246  0.2496  1244.6239  0.207446 -388.300428 -388.291501 -388.290557 -388.333550  35.145 -2169.832623 -2184.672584 -2197.713476 -2014.620155
75601    gdb_75602                   CC1=CCCOCOC1       2.30709    1.572440    1.089430   2.0154   81.03 -0.2399  0.0096  0.2495  1176.9626  0.183883 -424.223028 -424.214390 -424.213446 -424.255946  33.427 -1984.930194 -1998.173771 -2010.028671 -1842.704651
75602    gdb_75603                   CC1=CCOCCCC1       2.24123    1.465560    1.039840   1.5845   87.53 -0.2301  0.0159  0.2460  1255.1420  0.207364 -388.294847 -388.285866 -388.284922 -388.328088  35.227 -2166.330495 -2181.136570 -2194.177462 -2011.192700
75603    gdb_75604                   CC1=CCOCCOC1       2.29655    1.542900    1.081680   0.9432   80.61 -0.2341  0.0020  0.2360  1184.6629  0.183399 -424.209210 -424.200475 -424.199531 -424.242249  33.693 -1976.259274 -1989.441983 -2001.296883 -1834.109661
75604    gdb_75605                   CC1=CCOCOCC1       2.36982    1.504860    1.070710   2.2659   80.86 -0.2374  0.0120  0.2494  1194.8557  0.183605 -424.220934 -424.212277 -424.211333 -424.253959  33.451 -1983.616190 -1996.847845 -2008.702745 -1841.457791
75605    gdb_75606                   CC1=NCCCCCO1       2.28307    1.592060    1.110120   2.0850   83.51 -0.2405  0.0173  0.2578  1188.8295  0.195610 -404.365978 -404.357063 -404.356119 -404.399259  34.374 -2062.361667 -2076.319977 -2088.767873 -1913.626346
75606    gdb_75607                   CC1=NCCCOCO1       2.39921    1.647770    1.143340   1.5413   76.97 -0.2446  0.0139  0.2585  1128.3684  0.171877 -440.292902 -440.284329 -440.283385 -440.325905  32.627 -1880.172586 -1892.567772 -1903.829676 -1744.377756
75607    gdb_75608                   CC1=NCCOCCO1       2.60853    1.409020    1.036260   1.1522   77.57 -0.2336  0.0246  0.2582  1200.6786  0.171461 -440.281000 -440.272102 -440.271158 -440.315018  33.035 -1872.703974 -1884.895219 -1896.157123 -1737.546066
75608    gdb_75609             CC1(C)C(O)C(=O)C1O       1.84339    1.841550    1.203040   1.2251   71.64 -0.2534 -0.0346  0.2188  1101.8124  0.155867 -460.166194 -460.156183 -460.155239 -460.200369  36.871 -1812.933114 -1823.537389 -1834.206297 -1684.611289
75609    gdb_75610             CC1(O)C(O)C(=O)C1O       1.87357    1.836870    1.204300   1.3558   64.37 -0.2501 -0.0424  0.2077  1062.4013  0.131900 -496.091862 -496.082046 -496.081102 -496.125955  35.851 -1629.955883 -1638.904788 -1648.387704 -1514.697539
75610    gdb_75611             CC1C(=O)C(C)C1(C)C       1.76403    1.715880    1.131080   2.7890   85.73 -0.2307 -0.0094  0.2213  1234.0097  0.202443 -388.318841 -388.308167 -388.307223 -388.353864  39.675 -2181.386946 -2195.130648 -2208.171541 -2027.367372
75611    gdb_75612             CC1C(=O)C(C)C1(C)O       1.79267    1.721330    1.136930   2.9402   78.65 -0.2312 -0.0128  0.2184  1190.7102  0.178624 -424.246638 -424.236167 -424.235223 -424.281566  38.621 -1999.745681 -2011.839035 -2023.693935 -1858.781432
75612    gdb_75613             CC1C(=O)C(O)C1(C)C       1.81144    1.775600    1.164630   2.3558   78.57 -0.2447 -0.0212  0.2235  1167.1273  0.179198 -424.242973 -424.232609 -424.231665 -424.277579  38.281 -1997.445861 -2009.606358 -2021.461258 -1856.279554
75613    gdb_75614             CC1C(=O)C(O)C1(C)O       1.84509    1.771600    1.168060   1.7803   71.43 -0.2437 -0.0269  0.2169  1125.7654  0.155405 -460.170359 -460.160253 -460.159309 -460.204762  37.175 -1815.546689 -1826.091351 -1836.760259 -1687.367936
75614    gdb_75615             CC1C(=O)N(C)C1(C)C       1.82374    1.713950    1.147410   3.7869   83.62 -0.2360  0.0408  0.2768  1210.1139  0.191723 -404.391114 -404.380487 -404.379543 -404.426337  38.578 -2078.134733 -2091.018748 -2103.466644 -1930.618035
75615    gdb_75616             CN1C(=O)C(O)C1(C)C       1.87281    1.738790    1.166170   2.9873   76.48 -0.2436  0.0247  0.2683  1155.1546  0.167944 -440.313823 -440.303263 -440.302319 -440.349134  37.481 -1893.300702 -1904.449027 -1915.710931 -1758.954163
75616    gdb_75617             CC1C(=O)C(C)C11CC1       2.04618    1.662530    1.086730   2.5738   82.90 -0.2334 -0.0156  0.2179  1194.7671  0.180601 -387.093651 -387.084112 -387.083168 -387.127976  35.757 -2040.420815 -2053.099634 -2064.954534 -1899.334201
75617    gdb_75618             CC1C(=O)C(C)C11CN1       2.05019    1.674670    1.083970   2.2588   79.34 -0.2343 -0.0207  0.2136  1175.7992  0.169199 -403.135056 -403.125593 -403.124649 -403.169376  34.944 -1917.798653 -1929.635983 -1940.897887 -1783.086276
75618    gdb_75619             CC1C(=O)C(C)C11CO1       2.05853    1.673760    1.080590   1.6886   75.62 -0.2386 -0.0257  0.2129  1162.1803  0.156439 -423.017793 -423.008438 -423.007494 -423.052023  34.214 -1856.486004 -1867.502552 -1878.171460 -1728.454715
75619    gdb_75620             CC1C(=O)C(O)C11CC1       2.01739    1.785010    1.109740   2.3327   76.12 -0.2435 -0.0257  0.2178  1132.8304  0.157014 -423.016475 -423.007076 -423.006131 -423.050665  34.556 -1855.658947 -1866.647885 -1877.316165 -1727.602558
75620    gdb_75621             CC1C(=O)C(O)C11CN1       2.04038    1.771670    1.102960   2.8423   72.38 -0.2401 -0.0334  0.2067  1117.2897  0.145545 -439.055595 -439.046219 -439.045275 -439.090012  33.777 -1731.602928 -1741.717118 -1751.793030 -1610.066357
75621    gdb_75622             CC1C(=O)C(O)C11CO1       2.05935    1.762030    1.097540   1.6548   68.53 -0.2476 -0.0401  0.2076  1104.5611  0.132781 -458.937830 -458.928606 -458.927661 -458.971954  33.049 -1669.975269 -1679.296288 -1688.778576 -1554.992402
75622    gdb_75623             CC1C(=O)N(C)C11CC1       2.09612    1.707520    1.081090   3.5276   81.26 -0.2271  0.0381  0.2652  1176.2612  0.169632 -403.161239 -403.151721 -403.150777 -403.195534  34.802 -1934.228722 -1946.031538 -1957.293442 -1799.500657
75623    gdb_75624             CN1C(=O)C(O)C11CC1       2.14507    1.733250    1.090420   2.6544   74.20 -0.2333  0.0243  0.2576  1126.9532  0.145849 -439.081286 -439.071851 -439.070906 -439.115755  33.672 -1747.724262 -1757.801429 -1767.876713 -1626.220321
75624    gdb_75625             OC1C(=O)C(O)C11CC1       2.02749    1.878150    1.154210   1.1702   69.50 -0.2536 -0.0380  0.2156  1064.4374  0.133741 -458.939116 -458.930130 -458.929186 -458.972703  33.073 -1670.782246 -1680.252611 -1689.735527 -1555.462407
75625    gdb_75626             OC1C(=O)C(O)C11CN1       2.04868    1.858100    1.140940   1.2984   65.65 -0.2436 -0.0472  0.1964  1052.1811  0.122312 -474.977224 -474.968269 -474.967324 -475.010944  32.314 -1546.091187 -1554.691826 -1563.581118 -1437.232181
75626    gdb_75627             OC1C(=O)C(O)C11CO1       2.07295    1.833850    1.128740   1.0195   61.55 -0.2492 -0.0556  0.1936  1043.4370  0.109251 -494.857156 -494.848183 -494.847239 -494.891064  31.751 -1483.018375 -1490.719166 -1499.016090 -1381.014905
75627    gdb_75628             CC12CC1(C)C(=O)C2O       2.03073    1.826860    1.229800   3.0293   77.19 -0.2428 -0.0073  0.2355  1088.9452  0.156994 -423.026589 -423.017131 -423.016187 -423.060471  35.062 -1862.005573 -1872.957488 -1883.626396 -1733.755911
75628    gdb_75629             CC12CC1(O)C(=O)C2O       2.07336    1.842470    1.238140   3.7275   70.46 -0.2438 -0.0119  0.2319  1043.2539  0.133276 -458.946379 -458.937236 -458.936292 -458.979902  33.889 -1675.339843 -1684.711690 -1694.194606 -1559.979844
75629    gdb_75630             CC12CC1(O)C(O)C2=O       2.07322    1.886180    1.242710   1.8629   71.05 -0.2346 -0.0057  0.2289  1037.8710  0.133957 -458.951557 -458.942692 -458.941748 -458.984888  33.161 -1678.589085 -1688.135379 -1697.618295 -1563.108604
75630    gdb_75631             CC12NC1(C)C(=O)C2O       2.04215    1.844960    1.213900   1.4968   73.72 -0.2435 -0.0221  0.2214  1075.9938  0.145385 -439.069234 -439.059835 -439.058891 -439.103170  34.371 -1740.161523 -1750.261280 -1760.337193 -1618.323121
75631    gdb_75632             CC12OC1(C)C(=O)C2O       2.05831    1.854940    1.197260   1.9840   69.65 -0.2444 -0.0297  0.2147  1067.9597  0.132108 -458.946860 -458.937406 -458.936462 -458.981044  34.041 -1675.641675 -1684.818367 -1694.301283 -1560.696459
75632    gdb_75633             CC1C(=O)C2(C)CC12C       1.92705    1.781710    1.145550   3.2654   84.12 -0.2296 -0.0033  0.2263  1177.7952  0.180194 -387.102418 -387.092536 -387.091592 -387.136715  36.616 -2045.922186 -2058.385770 -2070.240670 -1904.818002
75633    gdb_75634             CC1C(=O)C2(C)CC12O       1.97828    1.794450    1.149630   3.5980   76.80 -0.2326 -0.0081  0.2245  1131.4461  0.156438 -423.023252 -423.013570 -423.012626 -423.057401  35.541 -1859.911576 -1870.722928 -1881.391836 -1731.829459
75634    gdb_75635             CC1C(=O)C2(C)NC12C       1.94840    1.821770    1.150060   3.8456   80.71 -0.2256 -0.0109  0.2147  1154.5235  0.168562 -403.140089 -403.130365 -403.129421 -403.174190  35.936 -1920.956906 -1932.630456 -1943.892360 -1786.107105
75635    gdb_75636             CC1C(=O)C2(C)OC12C       1.97309    1.852470    1.148730   3.0959   76.75 -0.2325 -0.0211  0.2114  1136.5176  0.155622 -423.025837 -423.016127 -423.015183 -423.060026  35.373 -1861.533686 -1872.327469 -1882.996377 -1733.476670
75636    gdb_75637             CC1C(=O)C2(O)CC12C       1.95976    1.794540    1.162750   3.2127   76.94 -0.2288 -0.0091  0.2197  1127.4130  0.156532 -423.022371 -423.012812 -423.011868 -423.056270  35.452 -1859.358740 -1870.247276 -1880.916184 -1731.119746
75637    gdb_75638             CC1C(=O)C2(O)CC12O       1.97116    1.831070    1.164830   3.6300   70.12 -0.2302 -0.0114  0.2188  1083.3282  0.132644 -458.941513 -458.932158 -458.931214 -458.975271  34.394 -1672.286385 -1681.525200 -1691.008116 -1557.073850
75638    gdb_75639             CN1C(=N)C2(O)CC12C       2.01086    1.875450    1.190950   2.8770   78.79 -0.2202  0.0173  0.2375  1104.0125  0.157382 -419.173664 -419.164129 -419.163185 -419.207540  35.321 -1793.421350 -1804.324318 -1814.993226 -1664.807732
75639    gdb_75640             CN1C(=O)C2(C)CC12C       2.04133    1.815010    1.172890   3.6916   80.83 -0.2269  0.0188  0.2457  1137.8965  0.168997 -403.158227 -403.148472 -403.147528 -403.192372  35.601 -1932.338664 -1943.992762 -1955.254666 -1797.516473
75640    gdb_75641             CN1C(=O)C2(O)CC12C       2.08763    1.822840    1.188760   3.4343   73.59 -0.2275  0.0118  0.2393  1087.8364  0.145357 -439.077158 -439.067738 -439.066794 -439.110914  34.413 -1745.133904 -1755.220484 -1765.296396 -1623.182550
75641    gdb_75642             OC1C(=O)C2(O)CC12O       1.97742    1.885280    1.184890   3.0329   63.44 -0.2288 -0.0181  0.2107  1030.0466  0.109135 -494.863766 -494.854642 -494.853698 -494.897398  33.133 -1487.166210 -1494.772246 -1503.069170 -1384.989547
75642    gdb_75643             CC1C(=O)C2C3CC12C3       2.80477    1.587580    1.265580   2.6971   81.29 -0.2379 -0.0212  0.2167  1053.5221  0.158951 -385.796144 -385.788384 -385.787440 -385.828224  30.749 -1854.075114 -1866.093167 -1876.762075 -1724.950705
75643    gdb_75644             CC1C(=O)C2C3CC12O3       2.25039    1.627930    1.198290   3.5348   75.78 -0.2453 -0.0635  0.1818  1072.8891  0.135675 -421.883380 -421.875032 -421.874088 -421.916719  30.891 -1772.483257 -1782.354601 -1791.837517 -1657.263819
75644    gdb_75645             CC1C(=O)C2N3CC12C3       2.87785    1.576820    1.258450   3.2656   77.74 -0.2251 -0.0364  0.1887  1038.0647  0.146949 -401.811404 -401.803669 -401.802724 -401.843497  30.262 -1715.046730 -1726.191290 -1736.266575 -1592.307853
75645    gdb_75646             CN1C(=O)C2C3CC12C3       3.04368    1.570980    1.273390   3.4087   78.50 -0.2424  0.0061  0.2485  1030.6373  0.147979 -401.848353 -401.840752 -401.839808 -401.880332  29.661 -1738.232560 -1749.461207 -1759.537119 -1615.422147
75646    gdb_75647             CN1C(=O)C2N3CC12C3       3.13703    1.547420    1.256710   3.7321   75.49 -0.2334 -0.0133  0.2202  1020.3345  0.135848 -417.863659 -417.856038 -417.855093 -417.895731  29.253 -1599.233042 -1609.559957 -1619.042246 -1482.858360
75647    gdb_75648             OC1C(=O)C2C3CC12C3       2.86909    1.602810    1.285840   2.6141   73.80 -0.2374 -0.0312  0.2061  1001.6348  0.135610 -421.719351 -421.711826 -421.710882 -421.751371  29.442 -1669.553583 -1679.941367 -1689.424283 -1553.506461
75648    gdb_75649             OC1C(=O)C2C3CC12O3       2.32093    1.633100    1.280000   3.0701   69.17 -0.2482 -0.0744  0.1738  1009.9600  0.112182 -457.800357 -457.792345 -457.791401 -457.833274  29.572 -1584.052344 -1592.356798 -1600.653722 -1481.683036
75649    gdb_75650             OC1C(=O)C2N3CC12C3       2.94463    1.587670    1.274560   2.2444   70.38 -0.2271 -0.0464  0.1806   987.8473  0.123520 -437.733683 -437.726179 -437.725234 -437.765713  28.992 -1529.942871 -1539.454652 -1548.343945 -1420.279398
75650    gdb_75651             CC12CC(C1)C(=O)C2O       2.53223    1.746310    1.277290   2.3336   75.19 -0.2358 -0.0156  0.2202  1030.7590  0.159453 -423.037343 -423.029148 -423.028204 -423.069662  32.297 -1868.753805 -1880.498263 -1891.167171 -1739.523346
75651    gdb_75652             CC12CC(O1)C(=O)C2O       2.61266    1.770610    1.304820   3.4286   67.95 -0.2273 -0.0317  0.1956   988.0434  0.135181 -458.953576 -458.945596 -458.944652 -458.985809  30.989 -1679.856026 -1689.957666 -1699.440582 -1563.686540
75652    gdb_75653             CC1C(=O)C2CC1(C)C2       2.42271    1.719500    1.245250   3.0677   82.14 -0.2294 -0.0033  0.2261  1086.1921  0.182877 -387.113127 -387.104637 -387.103693 -387.145632  33.678 -2052.642180 -2065.979256 -2077.834156 -1910.413500
75653    gdb_75654             CC1C(=O)C2CC1(C)O2       2.47986    1.739760    1.267140   3.0568   74.77 -0.2279 -0.0164  0.2115  1046.2385  0.158320 -423.032261 -423.023840 -423.022896 -423.064855  32.580 -1865.564804 -1877.167446 -1887.836354 -1736.506911
75654    gdb_75655             CC1C(=O)C2CC1(O)C2       2.44085    1.760170    1.265060   3.4052   75.09 -0.2354 -0.0071  0.2283  1034.1112  0.159446 -423.039873 -423.031717 -423.030773 -423.072082  32.402 -1870.341403 -1882.110334 -1892.779242 -1741.041918
75655    gdb_75656             CN1C(=O)C2CC1(C)C2       2.44208    1.830010    1.270040   3.8991   79.52 -0.2259  0.0298  0.2557  1051.2057  0.171670 -403.168165 -403.159682 -403.158738 -403.200979  32.715 -1938.574849 -1951.027137 -1962.289041 -1802.917443
75656    gdb_75657             OC1C(=O)C2CC1(O)C2       2.55652    1.780840    1.294290   0.9097   67.75 -0.2429 -0.0217  0.2213   979.7994  0.135950 -458.963955 -458.956068 -458.955124 -458.996030  31.061 -1686.368942 -1696.528940 -1706.011856 -1570.100309
75657    gdb_75658              CC1C(=N)N2CC12C#N       2.84434    1.338390    1.119570   3.2458   76.54 -0.2741 -0.0264  0.2477  1111.0134  0.124227 -396.903964 -396.895724 -396.894780 -396.936790  30.621 -1612.596474 -1621.646408 -1630.536328 -1503.328331
75658    gdb_75659              CC1C(=O)C2CC12C#C       2.75371    1.288290    1.108870   2.6324   81.42 -0.2428 -0.0225  0.2202  1149.8767  0.133836 -384.653171 -384.644512 -384.643568 -384.686330  32.836 -1764.700890 -1774.377706 -1783.860622 -1649.624525
75659    gdb_75660              CC1C(=O)C2CC12C#N       2.77000    1.295270    1.109190   2.4930   75.37 -0.2622 -0.0413  0.2209  1123.6474  0.123675 -400.758517 -400.750251 -400.749307 -400.791468  30.627 -1682.202282 -1691.236529 -1700.126449 -1573.372768
75660    gdb_75661              CC1C(=O)C2NC12C#C       2.88633    1.289930    1.105980   3.1959   78.09 -0.2365 -0.0300  0.2065  1129.3801  0.122181 -400.687103 -400.678555 -400.677611 -400.720209  32.108 -1637.389354 -1646.246644 -1655.136564 -1528.657105
75661    gdb_75662              CC1C(=O)C2NC12C#N       2.89420    1.297420    1.107670   1.0247   72.23 -0.2605 -0.0490  0.2114  1103.3377  0.111875 -416.790279 -416.782102 -416.781158 -416.823190  29.989 -1553.529051 -1561.729966 -1570.026890 -1451.051812
75662    gdb_75663              CC1C(=O)C2OC12C#C       2.98529    1.296760    1.103740   2.6775   73.93 -0.2461 -0.0402  0.2059  1111.3088  0.109362 -420.565909 -420.557468 -420.556523 -420.598986  31.303 -1573.609967 -1581.645847 -1589.942144 -1471.597084
75663    gdb_75664              CC1C(=O)C2OC12C#N       2.98978    1.303770    1.105030   1.4433   68.19 -0.2690 -0.0604  0.2086  1086.0610  0.098981 -436.667262 -436.659170 -436.658226 -436.700153  29.269 -1488.605715 -1495.971416 -1503.675344 -1392.853489
75664    gdb_75665              CC1C(=O)N2CC12C#C       2.84562    1.333760    1.118000   3.6823   76.98 -0.2507 -0.0229  0.2278  1117.4707  0.122176 -400.697834 -400.689305 -400.688361 -400.730881  31.910 -1644.123153 -1652.992365 -1661.882285 -1535.353881
75665    gdb_75666              CC1C(=O)N2CC12C#N       2.85207    1.341800    1.119990   3.5653   71.15 -0.2722 -0.0427  0.2294  1091.6708  0.111871 -416.800743 -416.792590 -416.791646 -416.833584  29.804 -1560.095306 -1568.311281 -1576.608205 -1457.574140
75666    gdb_75667              CN1C(=O)C2CC12C#C       2.93165    1.357970    1.122380   3.3089   77.88 -0.2359 -0.0034  0.2325  1105.9911  0.122524 -400.706258 -400.697670 -400.696725 -400.739464  31.778 -1649.409289 -1658.241478 -1667.130771 -1540.739790
75667    gdb_75668              CN1C(=O)C2CC12C#N       2.92672    1.366990    1.127400   2.7049   72.19 -0.2596 -0.0241  0.2355  1079.7607  0.112269 -416.810068 -416.801851 -416.800907 -416.843087  29.656 -1565.946827 -1574.122642 -1582.419566 -1463.537358
75668    gdb_75669              NC1C(=N)N2CC12C#N       2.93215    1.342430    1.109210   4.2974   73.42 -0.2677 -0.0284  0.2393  1089.0737  0.113590 -412.945890 -412.937871 -412.936927 -412.978467  30.074 -1490.301245 -1498.600679 -1506.897603 -1387.254227
75669    gdb_75670              NC1C(=O)N2CC12C#N       2.98032    1.335490    1.134980   3.4730   67.89 -0.2710 -0.0456  0.2255  1062.0461  0.100888 -432.843020 -432.834904 -432.833960 -432.875926  29.421 -1438.020332 -1445.370345 -1453.074273 -1341.917329
75670    gdb_75671              OC1C(=N)N2CC12C#C       2.99206    1.332250    1.120840   4.0766   75.86 -0.2520 -0.0125  0.2396  1091.8707  0.110958 -416.719506 -416.711169 -416.710224 -416.752340  31.422 -1509.118357 -1517.218871 -1525.515167 -1406.592799
75671    gdb_75672              OC1C(=N)N2CC12C#N       2.99404    1.340690    1.124080   3.7550   69.96 -0.2744 -0.0319  0.2426  1065.5998  0.100686 -432.822856 -432.814915 -432.813971 -432.855467  29.270 -1425.367241 -1432.827068 -1440.530996 -1329.079122
75672    gdb_75673              OC1C(=O)C2CC12C#C       2.87975    1.290340    1.130510   1.5943   74.60 -0.2394 -0.0303  0.2091  1099.4589  0.110187 -420.575055 -420.566597 -420.565653 -420.608125  31.618 -1579.349164 -1587.374377 -1595.671301 -1477.331889
75673    gdb_75674              OC1C(=O)C2CC12C#N       2.89286    1.298570    1.131850   2.3985   68.57 -0.2569 -0.0489  0.2080  1072.9624  0.099966 -436.679694 -436.671612 -436.670668 -436.712571  29.443 -1496.406907 -1503.778883 -1511.482811 -1400.645896
75674    gdb_75675              OC1C(=O)C2NC12C#C       2.99176    1.291580    1.119840   3.9616   71.11 -0.2360 -0.0407  0.1953  1082.8364  0.099017 -436.609396 -436.601285 -436.600341 -436.642161  30.494 -1452.294279 -1459.648057 -1467.351985 -1356.462987
75675    gdb_75676              OC1C(=O)C2NC12C#N       3.00231    1.298910    1.118890   2.4189   65.35 -0.2580 -0.0601  0.1979  1057.8948  0.088685 -452.711465 -452.703719 -452.702775 -452.744035  28.393 -1367.739324 -1374.432963 -1381.543895 -1278.163042
75676    gdb_75677              OC1C(=O)C2OC12C#C       3.10146    1.299420    1.112190   2.8363   67.13 -0.2435 -0.0515  0.1920  1067.1323  0.086092 -456.486333 -456.478290 -456.477346 -456.519110  29.778 -1387.342078 -1393.849974 -1400.960906 -1298.255880
75677    gdb_75678              OC1C(=O)C2OC12C#N       3.11944    1.316630    1.105340   2.5662   61.45 -0.2653 -0.0686  0.1967  1043.3327  0.074905 -472.582978 -472.574915 -472.573971 -472.616105  28.234 -1299.383514 -1304.989679 -1311.507615 -1216.894318
75678    gdb_75679              OC1C(=O)N2CC12C#C       2.96795    1.337160    1.137750   2.5869   70.25 -0.2475 -0.0305  0.2171  1068.0441  0.098479 -436.617899 -436.609559 -436.608614 -436.650854  30.735 -1457.629988 -1464.840067 -1472.543367 -1361.917923
75679    gdb_75680              OC1C(=O)N2CC12C#N       2.96128    1.343600    1.132610   2.9016   64.77 -0.2783 -0.0504  0.2279  1045.9306  0.088201 -452.719979 -452.712071 -452.711127 -452.752650  28.587 -1373.081936 -1379.673918 -1386.784850 -1283.569032
75680    gdb_75681              CC1C(=O)C2CC12C=O       2.85913    1.258740    1.063390   1.6624   74.95 -0.2526 -0.0530  0.1996  1158.2656  0.133946 -421.831992 -421.823351 -421.822407 -421.865495  31.544 -1740.236824 -1749.924308 -1759.407224 -1625.120298
75681    gdb_75682              CC1C(=O)C2NC12C=O       2.97551    1.275810    1.070510   1.6055   72.05 -0.2521 -0.0614  0.1907  1131.9627  0.122513 -437.867574 -437.859133 -437.858189 -437.900813  30.704 -1613.960678 -1622.884484 -1631.774404 -1505.055864
75682    gdb_75683              CC1C(=O)C2OC12C=O       3.04959    1.268880    1.064920   2.2877   67.97 -0.2585 -0.0674  0.1911  1121.2131  0.109350 -457.740728 -457.732269 -457.731325 -457.774231  30.127 -1546.634610 -1554.658568 -1562.955492 -1444.633022
75683    gdb_75684              CC1C(=O)N2CC12C=O       2.94214    1.302200    1.075370   3.5673   70.44 -0.2600 -0.0626  0.1974  1126.2356  0.122219 -437.873990 -437.865437 -437.864492 -437.907484  30.722 -1617.986776 -1626.840300 -1635.729593 -1509.241976
75684    gdb_75685              CN1C(=O)C2CC12C=O       3.08246    1.296820    1.081240   1.8499   71.69 -0.2516 -0.0493  0.2023  1117.7829  0.122691 -437.886569 -437.878029 -437.877085 -437.919994  30.541 -1625.880212 -1634.741894 -1643.631814 -1517.092114
75685    gdb_75686              OC1C(=N)N2CC12C=O       3.07555    1.303760    1.077850   4.4934   69.09 -0.2631 -0.0595  0.2036  1099.5906  0.110834 -453.894843 -453.886437 -453.885493 -453.928166  30.302 -1482.468050 -1490.524638 -1498.821562 -1379.993320
75686    gdb_75687              OC1C(=O)C2CC12C=O       2.96991    1.270750    1.081440   1.1479   68.01 -0.2487 -0.0575  0.1912  1105.1890  0.110371 -457.754075 -457.745673 -457.744729 -457.787437  30.274 -1555.009973 -1563.069698 -1571.366622 -1452.919906
75687    gdb_75688              OC1C(=O)C2NC12C=O       3.06372    1.282900    1.079010   1.5203   64.75 -0.2485 -0.0690  0.1795  1084.7209  0.099358 -473.789141 -473.781111 -473.780167 -473.822101  29.104 -1428.410032 -1435.814011 -1443.517939 -1332.445080
75688    gdb_75689              OC1C(=O)C2OC12C=O       2.77581    1.328150    1.155060   2.5335   60.83 -0.2545 -0.0737  0.1807  1050.3167  0.086138 -493.664155 -493.656107 -493.655163 -493.697295  28.651 -1362.251130 -1368.755261 -1375.866193 -1273.136695
75689    gdb_75690              OC1C(=O)N2CC12C=O       3.04296    1.317800    1.092050   2.9877   63.62 -0.2583 -0.0660  0.1923  1073.9542  0.098558 -473.794200 -473.785868 -473.784924 -473.827533  29.495 -1431.584600 -1438.799071 -1446.502999 -1335.853709
75690    gdb_75691              CC1C(=O)C2CC2C1=O       2.22428    1.798860    1.224790   2.0819   72.40 -0.2399 -0.0316  0.2084  1038.6575  0.135618 -421.867314 -421.859179 -421.858235 -421.900289  30.499 -1762.401697 -1772.406701 -1781.889617 -1646.953846
75691    gdb_75692              CC1C(=O)C2CN2C1=O       2.23216    1.982290    1.175240   1.2271   68.76 -0.2517 -0.0453  0.2064  1020.2027  0.123583 -437.909755 -437.901725 -437.900781 -437.942766  29.601 -1640.429635 -1649.611347 -1658.501267 -1531.381749
75692    gdb_75693              CC1C(=O)C2NC2C1=O       2.27456    1.758830    1.289360   2.6261   69.09 -0.2454 -0.0387  0.2068  1006.1735  0.124152 -437.901531 -437.893535 -437.892590 -437.934305  29.758 -1635.269001 -1644.472048 -1653.361341 -1526.072395
75693    gdb_75694              CC1C(=O)C2OC2C1=O       2.31938    1.762590    1.303350   0.9959   65.38 -0.2567 -0.0505  0.2062   984.5528  0.111425 -457.780771 -457.772878 -457.771934 -457.813530  28.931 -1571.761953 -1580.141081 -1588.438005 -1469.293498
75694    gdb_75695              CN1C(=N)C2CC2C1=O       2.18971    2.088770    1.175470   0.7404   75.38 -0.2525 -0.0150  0.2375  1032.9230  0.137882 -418.055442 -418.047606 -418.046662 -418.087717  29.801 -1719.578600 -1729.770602 -1739.253518 -1603.331303
75695    gdb_75696              CN1C(=N)C2CN2C1=O       2.28535    2.112730    1.193990   2.0865   71.75 -0.2607 -0.0182  0.2425  1002.2029  0.126141 -434.095710 -434.088022 -434.087078 -434.127890  28.825 -1596.242961 -1605.638654 -1614.528574 -1486.313425
75696    gdb_75697              CN1C(=N)C2NC2C1=O       2.22029    2.100950    1.180160   1.1932   71.97 -0.2525 -0.0226  0.2299  1012.7943  0.126292 -434.088468 -434.080740 -434.079796 -434.120688  29.073 -1591.698541 -1601.069133 -1609.959053 -1481.794105
75697    gdb_75698              CN1C(=N)C2OC2C1=N       2.24011    2.079400    1.183670   2.8057   73.41 -0.2472 -0.0241  0.2231  1013.8338  0.125573 -434.064339 -434.056520 -434.055576 -434.096804  29.251 -1576.557377 -1585.870865 -1594.760785 -1466.806680
75698    gdb_75699              CN1C(=N)C2OC2C1=O       2.24436    2.107680    1.184900   1.7297   68.08 -0.2639 -0.0381  0.2258   993.9122  0.113483 -453.967231 -453.959584 -453.958639 -453.999436  28.327 -1527.892171 -1536.425039 -1544.721335 -1424.715886
75699    gdb_75700              CN1C(=N)N2CC2C1=O       2.29421    2.101530    1.192810   1.5927   71.76 -0.2569 -0.0210  0.2359  1002.3496  0.125963 -434.091680 -434.083979 -434.083035 -434.123886  28.894 -1593.714100 -1603.101635 -1611.991555 -1483.800879
75700    gdb_75701              CN1C(=O)C2CC2C1=O       2.19241    2.104960    1.181280   1.8264   70.23 -0.2597 -0.0277  0.2320  1013.0805  0.125445 -437.957874 -437.949946 -437.949002 -437.990985  28.993 -1670.624741 -1679.870458 -1688.760378 -1561.639605
75701    gdb_75702              CN1C(=O)C2CN2C1=O       2.29922    2.118620    1.198750   1.5776   66.65 -0.2688 -0.0324  0.2364   982.7900  0.113636 -453.997554 -453.989736 -453.988791 -454.030940  28.023 -1546.920127 -1555.345690 -1563.641986 -1444.484930
75702    gdb_75703              CN1C(=O)C2NC2C1=O       2.22001    2.118250    1.185250   2.3650   66.80 -0.2631 -0.0360  0.2271   993.5132  0.113779 -453.989505 -453.981653 -453.980709 -454.022792  28.304 -1541.869307 -1550.273535 -1558.570459 -1439.371987
75703    gdb_75704              CN1C(=O)C2OC2C1=O       2.24121    2.125870    1.189500   1.3213   62.92 -0.2768 -0.0524  0.2244   975.0942  0.100913 -473.866891 -473.859091 -473.858146 -473.900447  27.589 -1477.198857 -1484.747162 -1492.450463 -1381.607901
75704    gdb_75705              OC1C(=O)C2CN2C1=N       2.25390    2.066850    1.198470   1.8315   66.79 -0.2549 -0.0533  0.2016   981.5362  0.112706 -453.931328 -453.923699 -453.922755 -453.963548  28.829 -1505.362716 -1513.906878 -1522.203802 -1402.195843
75705    gdb_75706              OC1C(=O)C2CC2C1=O       2.32787    1.750060    1.319880   2.4123   65.96 -0.2427 -0.0509  0.1917   975.9016  0.112373 -457.782745 -457.775009 -457.774065 -457.815203  29.071 -1573.000656 -1581.478302 -1589.775226 -1470.343321
75706    gdb_75707              OC1C(=O)C2CN2C1=O       2.21481    2.099860    1.192860   2.4117   62.22 -0.2590 -0.0561  0.2029   968.7105  0.100246 -473.826817 -473.819317 -473.818373 -473.858975  28.013 -1452.052061 -1459.788619 -1467.492547 -1355.583847
75707    gdb_75708              OC1C(=O)C2NC2C1=O       2.32793    1.718630    1.405720   4.6700   62.38 -0.2384 -0.0615  0.1768   944.3844  0.101107 -473.816195 -473.808761 -473.807817 -473.848234  28.031 -1445.386660 -1453.164634 -1460.868562 -1348.843773
75708    gdb_75709              OC1C(=O)C2OC2C1=O       2.30259    2.002600    1.185300   3.5344   58.96 -0.2634 -0.0600  0.2035   959.4886  0.087454 -493.693793 -493.686262 -493.685318 -493.726157  27.576 -1380.849242 -1387.677795 -1394.788727 -1291.247860
75709    gdb_75710               CC12CCC1C(=O)C2O       2.17437    1.707600    1.299970   2.1300   75.31 -0.2410 -0.0301  0.2109  1063.4207  0.157727 -423.018888 -423.009981 -423.009037 -423.052334  33.485 -1857.173126 -1868.470798 -1879.139706 -1728.649871
75710    gdb_75711               CC12CCN1C(=N)C2O       2.21908    1.754750    1.344170   4.0568   76.79 -0.2271  0.0048  0.2319  1044.6841  0.159173 -419.171631 -419.163003 -419.162059 -419.204504  33.131 -1792.145624 -1803.617743 -1814.286651 -1662.902615
75711    gdb_75712               CC12CCN1C(=O)C2O       2.26393    1.755020    1.364330   2.4917   71.58 -0.2410 -0.0143  0.2267  1018.5281  0.146934 -439.074301 -439.065727 -439.064783 -439.107259  32.222 -1743.341111 -1753.958564 -1764.034476 -1620.889005
75712    gdb_75713               CC12COC1C(=O)C2O       2.23261    1.697080    1.336320   2.7684   68.38 -0.2361 -0.0448  0.1913  1021.7525  0.133774 -458.932081 -458.923329 -458.922384 -458.965580  31.888 -1666.367720 -1675.984923 -1685.467211 -1550.992660
75713    gdb_75714               CC12OCC1C(=O)C2O       2.28589    1.687870    1.351300   3.3812   68.16 -0.2350 -0.0383  0.1967  1014.3848  0.134363 -458.943028 -458.934665 -458.933721 -458.975971  31.429 -1673.237061 -1683.098365 -1692.581281 -1557.513106
75714    gdb_75715               CC1C(=O)C2CCC12C       2.08732    1.644710    1.282480   2.9130   82.41 -0.2309 -0.0156  0.2153  1123.7917  0.181227 -387.095438 -387.086250 -387.085305 -387.129425  34.766 -2041.542173 -2054.441248 -2066.295521 -1900.243462
75715    gdb_75716               CC1C(=O)C2CCC12O       2.12621    1.644260    1.307840   3.1927   75.19 -0.2334 -0.0184  0.2150  1075.1353  0.157414 -423.020751 -423.011768 -423.010823 -423.054536  33.754 -1858.342176 -1869.592157 -1880.260437 -1730.031645
75716    gdb_75717               CC1C(=O)C2COC12C       2.23198    1.647480    1.327790   2.3456   75.41 -0.2406 -0.0255  0.2150  1067.5044  0.157352 -423.021275 -423.012396 -423.011452 -423.054718  33.143 -1858.670990 -1869.986233 -1880.655141 -1730.145852
75717    gdb_75718               CC1C(=O)C2NCC12O       2.18107    1.591470    1.388360   3.4911   71.78 -0.2209 -0.0203  0.2006  1042.1137  0.146162 -439.053973 -439.045135 -439.044191 -439.087369  33.113 -1730.585108 -1741.036898 -1751.112810 -1608.407851
75718    gdb_75719               CC1C(=O)C2OCC12C       2.14478    1.639480    1.325180   3.8903   75.40 -0.2293 -0.0314  0.1979  1077.8775  0.157477 -423.010075 -423.001158 -423.000214 -423.043736  33.051 -1851.642890 -1862.934286 -1873.603195 -1723.254548
75719    gdb_75720               CC1C(=O)C2OCC12O       2.17627    1.676030    1.333000   3.5296   68.47 -0.2324 -0.0340  0.1984  1029.1265  0.133912 -458.935227 -458.926697 -458.925753 -458.968434  31.766 -1668.341863 -1678.098373 -1687.581289 -1552.783571
75720    gdb_75721               CC1C(=O)N2CCC12C       2.16164    1.729330    1.323910   3.6931   78.71 -0.2347  0.0019  0.2365  1078.8154  0.170478 -403.152449 -403.143623 -403.142679 -403.185629  33.506 -1928.712917 -1940.949970 -1952.211874 -1793.285180
75721    gdb_75722               CN1C(=N)C2OCC12C       2.17505    1.777050    1.292430   4.5174   78.08 -0.2232  0.0221  0.2452  1067.9937  0.158346 -419.174394 -419.165360 -419.164416 -419.208237  33.038 -1793.879431 -1805.096782 -1815.765690 -1665.245106
75722    gdb_75723               CN1C(=O)C2CCC12C       2.14858    1.740970    1.284540   3.8396   80.02 -0.2327  0.0347  0.2674  1090.8431  0.170578 -403.167823 -403.158794 -403.157850 -403.201372  33.614 -1938.360241 -1950.469909 -1961.731813 -1803.164054
75723    gdb_75724               CN1C(=O)C2OCC12C       2.18742    1.780590    1.283060   4.7400   73.00 -0.2347  0.0131  0.2478  1052.0823  0.146682 -439.080990 -439.072218 -439.071274 -439.114362  31.938 -1747.538519 -1758.031724 -1768.107636 -1625.346201
75724    gdb_75725               OC1C(=O)C2CCC12O       2.20699    1.719200    1.316920   1.8992   68.16 -0.2447 -0.0333  0.2114  1016.1829  0.134019 -458.944061 -458.935415 -458.934471 -458.977256  32.382 -1673.885278 -1683.568996 -1693.051912 -1558.319455
75725    gdb_75726               OC1C(=O)C2NCC12O       2.24819    1.588620    1.450150   3.4049   64.80 -0.2273 -0.0343  0.1930   986.6879  0.123053 -474.975252 -474.966856 -474.965912 -475.008351  31.567 -1544.853739 -1553.805155 -1562.695075 -1435.605050
75726    gdb_75727               OC1C(=O)C2OCC12O       2.25976    1.720060    1.352280   2.6160   61.36 -0.2420 -0.0488  0.1932   973.9134  0.109944 -494.855191 -494.846674 -494.845730 -494.888444  30.830 -1481.785320 -1489.772254 -1498.069178 -1379.370831
75727    gdb_75728             CC1=CC(=O)C(O)C1=O       2.57693    1.555450    1.000490   3.5963   70.64 -0.2533 -0.0925  0.1608  1123.9471  0.110868 -457.812157 -457.803558 -457.802614 -457.845800  30.757 -1591.456950 -1599.393057 -1607.689981 -1489.543214
75728    gdb_75729             CC1C(=O)C=C(C)C1=O       2.44598    1.548870    0.997660   2.0488   77.54 -0.2434 -0.0854  0.1580  1171.3948  0.134492 -421.896264 -421.887238 -421.886294 -421.930560  32.167 -1780.568083 -1790.013976 -1799.496892 -1665.949171
75729    gdb_75730             CC1C(=O)C=C(N)C1=O       2.51382    1.576200    1.016000   3.8612   76.19 -0.2334 -0.0699  0.1635  1125.5247  0.124107 -437.958336 -437.949612 -437.948668 -437.991838  31.978 -1670.914650 -1679.660870 -1688.550790 -1562.174870
75730    gdb_75731             CN1C(=N)C=C(C)C1=O       2.59871    1.606680    1.005210   2.6492   80.44 -0.2508 -0.0710  0.1798  1155.8405  0.136257 -418.079857 -418.070873 -418.069929 -418.113805  31.951 -1734.899233 -1744.370854 -1753.853770 -1619.701758
75731    gdb_75732             CN1C(=N)C=C(N)C1=O       2.65590    1.644870    1.022540   3.2820   78.36 -0.2221 -0.0522  0.1699  1110.1176  0.125644 -434.137420 -434.128700 -434.127756 -434.170719  31.943 -1622.416362 -1631.164465 -1640.054385 -1513.189008
75732    gdb_75733             CN1C(=O)C=C(C)C1=N       2.60370    1.596050    1.001840   1.3608   79.54 -0.2542 -0.0705  0.1837  1155.6873  0.136279 -418.078487 -418.069644 -418.068700 -418.112047  31.859 -1734.039545 -1743.599645 -1753.082561 -1618.598597
75733    gdb_75734             CC1=CC(=O)N(C1=O)C       2.59841    1.607230    1.005390   1.6324   73.90 -0.2641 -0.0838  0.1804  1137.8975  0.123713 -437.977066 -437.968097 -437.967153 -438.011386  31.167 -1682.667894 -1691.260374 -1700.150294 -1574.441416
75734    gdb_75735             CN1C(=O)C=C(N)C1=N       2.59601    1.645370    1.014230   4.6417   77.09 -0.2302 -0.0582  0.1720  1115.6755  0.125559 -434.131945 -434.123323 -434.122378 -434.165031  31.909 -1618.980750 -1627.790349 -1636.679641 -1509.619737
75735    gdb_75736             CN1C(=O)C=C(C1=O)N       2.65082    1.650650    1.023780   3.2912   72.04 -0.2298 -0.0634  0.1664  1090.7626  0.112760 -454.037092 -454.028103 -454.027159 -454.071530  31.324 -1571.730577 -1579.421328 -1587.718252 -1469.955520
75736    gdb_75737             NC1=CC(=O)C(O)C1=O       2.64648    1.586410    1.017890   4.8284   69.24 -0.2467 -0.0771  0.1697  1078.3674  0.100802 -473.875468 -473.867331 -473.866387 -473.908212  30.273 -1482.581001 -1489.917837 -1497.621765 -1386.480508
75737    gdb_75738              CC1(C)C=CC(=O)C1O       2.46696    1.545540    1.203330   3.0773   77.74 -0.2488 -0.0543  0.1945  1097.6003  0.158080 -423.065389 -423.056426 -423.055482 -423.098556  34.390 -1886.352922 -1897.615454 -1908.284362 -1757.654592
75738    gdb_75739              CC1(O)C=CC(=O)C1O       2.50748    1.571020    1.209540   2.1610   70.36 -0.2526 -0.0588  0.1938  1050.1338  0.134319 -458.992347 -458.983645 -458.982701 -459.025245  33.293 -1704.185177 -1713.833756 -1723.316672 -1588.432984
75739    gdb_75740              CC1C(=O)C=CC1(C)C       2.38328    1.491680    1.163960   3.4840   84.66 -0.2341 -0.0423  0.1917  1161.3521  0.181523 -387.139104 -387.129788 -387.128843 -387.172733  35.899 -2068.942981 -2081.761735 -2093.616008 -1927.419621
75740    gdb_75741              CC1C(=O)C=CC1(C)O       2.42375    1.518880    1.171340   3.9276   77.61 -0.2387 -0.0473  0.1914  1114.0126  0.157576 -423.065579 -423.056440 -423.055495 -423.099036  34.911 -1886.472149 -1897.624239 -1908.292520 -1757.955796
75741    gdb_75742              CC1(C=CC(=O)N1C)C       2.44433    1.577040    1.218890   4.2214   81.69 -0.2330 -0.0240  0.2091  1110.5881  0.170246 -403.207310 -403.197993 -403.197049 -403.240848  35.111 -1963.138689 -1975.067635 -1986.329539 -1827.935600
75742    gdb_75743              CC1C(=O)C=CC11CC1       2.86224    1.472280    1.095550   3.6986   83.65 -0.2329 -0.0420  0.1909  1129.6064  0.159612 -385.920186 -385.911960 -385.911016 -385.953022  32.040 -1931.912586 -1943.638219 -1954.307127 -1803.262573
75743    gdb_75744              CC1C(=O)C=CC11CN1       2.87092    1.496920    1.095110   2.5395   79.36 -0.2398 -0.0495  0.1904  1105.2727  0.148329 -401.959833 -401.951753 -401.950809 -401.992530  31.149 -1808.187264 -1819.115333 -1829.191245 -1685.827401
75744    gdb_75745              CC1C(=O)C=CC11CO1       2.89488    1.502820    1.094660   2.6760   75.71 -0.2447 -0.0571  0.1876  1088.6951  0.135491 -421.842510 -421.834519 -421.833574 -421.875165  30.447 -1746.836964 -1756.932329 -1766.414617 -1631.188310
75745    gdb_75746              CN1C(=O)C=CC12CC2       2.91783    1.588940    1.128320   4.3656   80.95 -0.2238 -0.0261  0.1977  1081.3440  0.148169 -401.982921 -401.974713 -401.973769 -402.015623  31.320 -1822.675192 -1833.522940 -1843.598852 -1700.318467
75746    gdb_75747              OC1C(=O)C=CC11CC1       2.92174    1.544510    1.123140   3.1795   76.91 -0.2448 -0.0534  0.1914  1069.1462  0.136151 -421.844339 -421.836474 -421.835530 -421.876722  30.542 -1747.984678 -1758.159109 -1767.642025 -1632.165342
75747    gdb_75748              OC1C(=O)C=CC11CN1       2.92735    1.565990    1.128510   1.5447   72.53 -0.2501 -0.0606  0.1895  1043.6022  0.124894 -437.884241 -437.876538 -437.875593 -437.916470  29.636 -1624.419371 -1633.806278 -1642.695570 -1514.880772
75748    gdb_75749              OC1C(=O)C=CC11CO1       2.97918    1.557330    1.122860   2.3967   68.99 -0.2575 -0.0676  0.1899  1030.5100  0.112012 -457.765174 -457.757552 -457.756607 -457.797393  28.964 -1561.974695 -1570.523878 -1578.820174 -1459.167385
75749    gdb_75750            CC1=C(C)C(O)C(=O)C1       2.28362    1.542700    0.969010   2.7520   79.30 -0.2402 -0.0243  0.2159  1224.0814  0.157013 -423.068439 -423.058921 -423.057977 -423.102639  35.005 -1888.266825 -1899.181089 -1909.849997 -1760.216711
75750    gdb_75751            CC1=C(C)C(O)C(=O)N1       2.30045    1.575520    0.980250   3.4397   75.92 -0.2139 -0.0081  0.2058  1198.0659  0.146291 -439.139123 -439.129673 -439.128728 -439.173119  34.548 -1784.017500 -1794.085254 -1804.160539 -1662.216748
75751    gdb_75752              CC1C(=O)CC(C)=C1C       2.22558    1.490590    0.953280   2.8972   86.24 -0.2329 -0.0124  0.2204  1284.2939  0.180327 -387.145103 -387.135178 -387.134234 -387.179940  36.512 -2072.707408 -2085.144009 -2096.998909 -1931.942079
75752    gdb_75753              CC1C(=O)NC(C)=C1C       2.23482    1.545180    0.975830   3.6381   83.11 -0.2019  0.0080  0.2099  1247.5677  0.169743 -403.218381 -403.208572 -403.207628 -403.252708  36.052 -1970.085841 -1981.706052 -1992.967956 -1835.377856
75753    gdb_75754            CC1=C(N(C(=O)C1)C)C       2.35997    1.538560    0.953410   3.6162   84.10 -0.1955  0.0083  0.2037  1253.5573  0.169574 -403.214864 -403.205058 -403.204114 -403.249230  35.571 -1967.878892 -1979.500986 -1990.762890 -1833.195380
75754    gdb_75755              CC1(CC(=O)C1O)C#C       2.72801    1.243680    1.122490   1.6754   75.38 -0.2489 -0.0349  0.2140  1146.0546  0.132057 -421.796270 -421.786736 -421.785792 -421.830304  35.187 -1717.820948 -1726.948066 -1736.430982 -1603.037629
75755    gdb_75756              CC1(CC(=O)C1O)C#N       2.71593    1.251150    1.127080   2.7534   70.06 -0.2717 -0.0520  0.2197  1120.5524  0.121828 -437.903058 -437.893883 -437.892939 -437.936932  33.052 -1636.227207 -1644.690421 -1653.580341 -1527.720861
75756    gdb_75757              CC1(NC(=N)C1N)C#N       2.64140    1.264740    1.131500   3.1465   75.78 -0.2547  0.0104  0.2651  1145.5632  0.135720 -414.189700 -414.180333 -414.179389 -414.223681  34.363 -1642.951594 -1652.182251 -1661.665167 -1527.414637
75757    gdb_75758              CC1(NC(=N)C1O)C#C       2.71607    1.259530    1.130350   2.8038   77.39 -0.2458  0.0206  0.2664  1148.7996  0.133364 -417.961643 -417.952147 -417.951202 -417.995577  35.433 -1660.718884 -1669.869220 -1679.351508 -1545.512624
75758    gdb_75759              CC1(NC(=N)C1O)C#N       2.70699    1.270180    1.135210   4.1882   72.02 -0.2649  0.0034  0.2683  1122.4248  0.123022 -434.067623 -434.058461 -434.057517 -434.101407  33.386 -1578.618116 -1587.088860 -1595.978780 -1469.695104
75759    gdb_75760              CC1(NC(=O)C1O)C#C       2.52856    1.292080    1.126860   3.1692   72.44 -0.2495  0.0069  0.2564  1135.1746  0.121011 -437.866084 -437.856499 -437.855555 -437.900588  34.696 -1613.025690 -1621.231625 -1630.121545 -1504.914674
75760    gdb_75761              CC1(OC(=N)C1N)C#C       2.50123    1.315990    1.154680   1.5712   77.08 -0.2472  0.0134  0.2606  1144.2112  0.133885 -417.967398 -417.957899 -417.956955 -418.001570  34.985 -1664.330198 -1673.478652 -1682.961568 -1549.273285
75761    gdb_75762              CC1(OC(=N)C1N)C#N       2.51636    1.322680    1.160340   3.3547   71.75 -0.2675 -0.0058  0.2616  1117.9413  0.123262 -434.072163 -434.062883 -434.061939 -434.106591  33.097 -1581.467007 -1589.863705 -1598.753625 -1472.948111
75762    gdb_75763              CC1(OC(=N)C1O)C#C       2.59216    1.315560    1.159270   1.5445   73.40 -0.2687  0.0054  0.2741  1119.8765  0.120942 -437.845524 -437.836114 -437.835170 -437.879707  34.159 -1600.124105 -1608.439854 -1617.329774 -1491.811659
75763    gdb_75764              CC1(OC(=N)C1O)C#N       2.58532    1.324950    1.163340   3.3275   68.09 -0.2945 -0.0143  0.2802  1095.0439  0.110461 -453.948897 -453.939791 -453.938847 -453.983015  32.185 -1516.387421 -1524.004753 -1532.301677 -1414.411561
75764    gdb_75765              CC1(OC(=O)C1N)C#C       2.48210    1.324840    1.156530   3.2758   71.74 -0.2482 -0.0022  0.2461  1124.2793  0.121888 -437.870688 -437.861385 -437.860441 -437.904634  33.965 -1615.914741 -1624.297634 -1633.187554 -1507.453576
75765    gdb_75766              CC1(OC(=O)C1N)C#N       2.48776    1.332920    1.162230   4.0929   66.58 -0.2704 -0.0215  0.2489  1098.6027  0.111429 -453.974433 -453.965465 -453.964521 -454.008198  32.018 -1532.411491 -1540.115419 -1548.412343 -1430.214120
75766    gdb_75767              CC1(OC(=O)C1O)C#C       2.52931    1.322330    1.158930   3.1930   68.19 -0.2684 -0.0156  0.2528  1104.1719  0.109132 -457.747232 -457.738120 -457.737176 -457.781022  33.029 -1550.715929 -1558.330123 -1566.627047 -1448.894436
75767    gdb_75768              CC1(OC(=O)C1O)C#N       2.52046    1.356380    1.167020   3.4558   62.89 -0.2848 -0.0261  0.2586  1073.1790  0.098397 -473.849642 -473.840716 -473.839772 -473.883620  31.166 -1466.374954 -1473.216684 -1480.920612 -1371.048807
75768    gdb_75769              CC1C(=N)OC1(C)C#C       2.42955    1.322200    1.150860   2.6182   80.18 -0.2633  0.0151  0.2784  1168.9688  0.144823 -401.923162 -401.913726 -401.912782 -401.957134  35.226 -1785.175881 -1795.253048 -1805.328960 -1663.616093
75769    gdb_75770              CC1C(=N)OC1(C)C#N       2.42969    1.332950    1.155940   3.3893   74.79 -0.2847 -0.0047  0.2800  1143.0774  0.134425 -418.027437 -418.018346 -418.017401 -418.061222  33.224 -1702.005211 -1711.409688 -1720.891977 -1586.705452
75770    gdb_75771              CC1C(=O)CC1(C)C#C       2.54260    1.230180    1.103450   2.2155   82.26 -0.2405 -0.0211  0.2194  1204.8184  0.155593 -385.873292 -385.863571 -385.862627 -385.907541  36.419 -1902.486179 -1913.273686 -1923.942594 -1774.722836
75771    gdb_75772              CC1C(=O)CC1(C)C#N       2.53606    1.238850    1.109110   2.2094   76.91 -0.2591 -0.0373  0.2218  1178.1837  0.145403 -401.980835 -401.971483 -401.970539 -402.014910  34.275 -1821.366208 -1831.496086 -1841.571998 -1699.871053
75772    gdb_75773              CC1C(=O)CC1(O)C#C       2.67303    1.247210    1.097270   3.1634   75.61 -0.2417 -0.0217  0.2200  1164.4807  0.131742 -421.798054 -421.788524 -421.787579 -421.832297  35.252 -1718.940424 -1728.070052 -1737.552341 -1604.288254
75773    gdb_75774              CC1C(=O)CC1(O)C#N       2.66224    1.255870    1.103360   1.3645   70.42 -0.2609 -0.0390  0.2219  1138.0094  0.121432 -437.903237 -437.894093 -437.893148 -437.937245  33.163 -1636.339532 -1644.822198 -1653.711491 -1527.917272
75774    gdb_75775              CC1C(=O)NC1(C)C#C       2.38250    1.312970    1.122890   3.4044   79.18 -0.2462  0.0235  0.2696  1178.3406  0.144820 -401.944101 -401.934468 -401.933524 -401.978352  35.771 -1798.315292 -1808.268840 -1818.344752 -1676.930579
75775    gdb_75776              CC1C(=O)OC1(C)C#C       2.42706    1.328550    1.153250   4.1203   74.86 -0.2683  0.0069  0.2753  1148.4107  0.132844 -421.827262 -421.817984 -421.817040 -421.861133  34.172 -1737.268707 -1746.556467 -1756.039383 -1622.383104
75776    gdb_75777              CC1C(=O)OC1(C)C#N       2.43042    1.337660    1.158310   4.2873   69.63 -0.2915 -0.0129  0.2786  1122.8691  0.122374 -437.930729 -437.921774 -437.920830 -437.964440  32.210 -1653.591009 -1662.192275 -1671.082195 -1544.982379
75777    gdb_75778              CN1C(=O)CC1(C)C#C       2.39796    1.290650    1.222080   3.5364   79.67 -0.2472  0.0268  0.2740  1150.5100  0.144865 -401.943375 -401.933695 -401.932751 -401.977819  35.207 -1797.859721 -1807.783776 -1817.859688 -1676.596116
75778    gdb_75779              CN1C(=O)CC1(C)C#N       2.41298    1.296470    1.225110   3.4055   74.53 -0.2658  0.0080  0.2738  1126.4193  0.134532 -418.049036 -418.039702 -418.038758 -418.083296  33.190 -1715.558778 -1724.810770 -1734.293686 -1600.557086
75779    gdb_75780              OC1C(=O)CC1(O)C#C       2.88845    1.268110    1.123250   1.5339   68.19 -0.2562 -0.0402  0.2160  1101.1220  0.108604 -457.721556 -457.712460 -457.711516 -457.755221  33.563 -1534.604007 -1542.228242 -1550.525166 -1432.704076
75780    gdb_75781              OC1C(=O)CC1(O)C#N       2.80772    1.268920    1.112980   2.6273   63.66 -0.2585 -0.0504  0.2081  1087.1576  0.098197 -473.824488 -473.815780 -473.814836 -473.857852  31.702 -1450.590592 -1457.569120 -1465.273048 -1354.879155
75781    gdb_75782              CC1(CC(=O)C1O)C=O       2.45389    1.305180    1.185100   2.1297   70.44 -0.2584 -0.0421  0.2163  1115.4821  0.132212 -458.977178 -458.967707 -458.966763 -459.011677  33.796 -1694.666493 -1703.832517 -1713.315433 -1579.918942
75782    gdb_75783              CC1(NC(=N)C1O)C=O       2.60046    1.271950    1.174070   4.1760   70.93 -0.2470 -0.0350  0.2120  1126.8853  0.133203 -455.138867 -455.129261 -455.128317 -455.174309  34.217 -1635.252686 -1644.333369 -1653.816285 -1520.736686
75783    gdb_75784              CC1(NC(=O)C1O)C=O       2.47087    1.289970    1.198970   2.9986   66.00 -0.2551 -0.0406  0.2145  1105.0103  0.120822 -475.042521 -475.032925 -475.031981 -475.077535  33.506 -1587.065642 -1595.264047 -1604.153967 -1479.018633
75784    gdb_75785              CC1(OC(=N)C1O)C=O       2.44387    1.326890    1.220310   2.0105   66.85 -0.2662 -0.0470  0.2193  1097.7494  0.120782 -475.022803 -475.013335 -475.012391 -475.057787  33.056 -1574.692420 -1582.971146 -1591.861066 -1466.626585
75785    gdb_75786              CC1(OC(=O)C1O)C=O       2.36803    1.349040    1.236180   2.1001   61.84 -0.2715 -0.0527  0.2187  1075.3286  0.108831 -494.924684 -494.915421 -494.914477 -494.959315  32.035 -1525.392803 -1532.911616 -1541.208540 -1423.843021
75786    gdb_75787              CC1C(=N)OC1(C)C=O       2.29546    1.324100    1.218330   2.6164   73.81 -0.2598 -0.0438  0.2160  1146.1205  0.144698 -439.101738 -439.092237 -439.091293 -439.136449  34.121 -1760.558076 -1770.593827 -1780.669739 -1639.205993
75787    gdb_75788              CC1C(=O)CC1(C)C=O       2.28616    1.304100    1.139750   2.9918   76.90 -0.2460 -0.0349  0.2111  1181.8677  0.155635 -423.052814 -423.043087 -423.042143 -423.087693  35.128 -1878.461997 -1889.245111 -1899.914019 -1750.837961
75788    gdb_75789              CC1C(=O)CC1(O)C=O       2.34783    1.319680    1.163550   2.5779   70.20 -0.2498 -0.0452  0.2045  1133.5692  0.131706 -458.978279 -458.968761 -458.967817 -459.012935  34.088 -1695.357381 -1704.493912 -1713.976828 -1580.708349
75789    gdb_75790              CC1C(=O)NC1(C)C=O       2.17708    1.466320    1.120260   4.1948   73.28 -0.2495 -0.0385  0.2110  1153.5295  0.144963 -439.123142 -439.113587 -439.112643 -439.157611  34.449 -1773.989278 -1783.991144 -1794.067056 -1652.485338
75790    gdb_75791              CC1C(=O)OC1(C)C=O       2.28105    1.332390    1.226710   3.4152   68.61 -0.2714 -0.0499  0.2215  1124.3871  0.132726 -459.005689 -458.996348 -458.995404 -459.040262  33.081 -1712.557402 -1721.805002 -1731.287918 -1597.856287
75791    gdb_75792              CN1C(=O)CC1(C)C=O       2.69982    1.216520    1.101120   1.5874   74.56 -0.2489 -0.0411  0.2079  1178.2389  0.144893 -439.123008 -439.113339 -439.112395 -439.157882  34.061 -1773.905192 -1783.835522 -1793.911434 -1652.655393
75792    gdb_75793              OC1C(=O)CC1(O)C=O       2.55743    1.331590    1.196080   1.0013   63.07 -0.2624 -0.0458  0.2166  1068.0420  0.108956 -494.904063 -494.895233 -494.894289 -494.937811  32.002 -1512.452940 -1520.243464 -1528.540388 -1410.349068
75793    gdb_75794               CC1C(=N)OC11CCC1       3.03026    1.300770    1.082020   2.8318   80.49 -0.2552  0.0313  0.2865  1188.2208  0.171042 -403.150108 -403.141513 -403.140569 -403.183438  32.942 -1927.243919 -1939.625926 -1950.887830 -1791.910308
75794    gdb_75795               CC1C(=N)OC11COC1       3.11789    1.277410    1.063480   1.0124   73.09 -0.2613  0.0202  0.2815  1159.5950  0.147040 -439.065056 -439.056590 -439.055646 -439.098609  31.218 -1737.539791 -1748.225014 -1758.300926 -1615.461052
75795    gdb_75796               CC1C(=O)CC11CCC1       2.90113    1.240970    1.048530   2.8558   82.81 -0.2348 -0.0149  0.2200  1230.4804  0.181440 -387.094556 -387.085558 -387.084614 -387.128502  34.192 -2040.988710 -2054.007012 -2065.861912 -1899.664271
75796    gdb_75797               CC1C(=O)CC11CCO1       3.00676    1.273400    1.067420   2.7849   75.57 -0.2329 -0.0208  0.2121  1176.6473  0.157389 -423.020756 -423.011906 -423.010962 -423.054841  32.683 -1858.345313 -1869.678753 -1880.347661 -1730.223036
75797    gdb_75798               CC1C(=O)CC11COC1       3.03915    1.224860    1.033620   1.1903   75.32 -0.2426 -0.0256  0.2170  1193.0037  0.157527 -423.011702 -423.002819 -423.001874 -423.046257  32.413 -1852.663847 -1863.976579 -1874.644859 -1724.836498
75798    gdb_75799               CC1C(=O)NC11CCC1       3.06360    1.262980    1.060190   3.7451   79.76 -0.2418  0.0375  0.2793  1197.0143  0.170998 -403.169893 -403.161122 -403.160177 -403.203414  33.473 -1939.659184 -1951.930750 -1963.192027 -1804.445428
75799    gdb_75800               CC1C(=O)NC11COC1       3.16280    1.237110    1.039650   1.7192   72.43 -0.2504  0.0269  0.2773  1169.6570  0.147024 -439.086204 -439.077552 -439.076608 -439.120013  31.729 -1750.810351 -1761.378857 -1771.454769 -1628.892255
75800    gdb_75801               CC1C(=O)OC11CCC1       3.03597    1.301570    1.082380   4.2275   75.20 -0.2663  0.0140  0.2802  1167.6577  0.159029 -423.054485 -423.046029 -423.045085 -423.087743  31.927 -1879.510564 -1891.091243 -1901.760151 -1750.869337
75801    gdb_75802               CC1C(=O)OC11COC1       3.12131    1.279410    1.064380   2.7877   67.96 -0.2650  0.0018  0.2668  1138.6676  0.135042 -458.968882 -458.960564 -458.959619 -459.002363  30.186 -1689.460678 -1699.350220 -1708.832509 -1574.074324
75802    gdb_75803               CN1C(=O)CC12CCC2       3.10629    1.248400    1.051110   3.8139   80.82 -0.2365  0.0404  0.2768  1207.8997  0.171004 -403.168091 -403.159237 -403.158293 -403.201867  32.970 -1938.528413 -1950.747896 -1962.009800 -1803.474671
75803    gdb_75804               CN1C(=O)CC12COC2       3.22475    1.241000    1.045970   1.8672   73.31 -0.2483  0.0295  0.2778  1165.2915  0.146969 -439.083821 -439.075056 -439.074112 -439.118023  31.266 -1749.314997 -1759.812595 -1769.888507 -1627.643512
75804    gdb_75805               NC1C(=N)OC11CCC1       3.05924    1.315370    1.093360   1.6863   77.15 -0.2462  0.0226  0.2687  1159.5976  0.160341 -419.193987 -419.185444 -419.184500 -419.227337  32.520 -1806.174215 -1817.699673 -1828.368581 -1677.230528
75805    gdb_75806               NC1C(=N)OC11COC1       3.13976    1.287180    1.071730   0.8145   69.76 -0.2544  0.0111  0.2655  1133.8339  0.136322 -455.108206 -455.099818 -455.098873 -455.141660  30.810 -1616.012633 -1625.857621 -1635.339910 -1500.249145
75806    gdb_75807               NC1C(=O)OC11CCC1       3.05801    1.306950    1.086660   4.9450   71.97 -0.2521  0.0047  0.2568  1144.3496  0.148093 -439.095765 -439.087455 -439.086511 -439.128845  31.598 -1756.809964 -1767.593079 -1777.668991 -1634.434414
75807    gdb_75808               NC1C(=O)OC11COC1       3.13587    1.289050    1.071500   2.2334   64.67 -0.2542 -0.0069  0.2473  1113.6894  0.124310 -475.011296 -475.003071 -475.002127 -475.044629  29.809 -1567.471674 -1576.530394 -1585.420314 -1458.369822
75808    gdb_75809               OC1C(=N)NC11COC1       3.32479    1.259120    1.072290   2.6294   70.41 -0.2477  0.0184  0.2661  1129.5445  0.135573 -455.103029 -455.094518 -455.093574 -455.136526  31.391 -1612.764018 -1622.531824 -1632.014740 -1497.027514
75809    gdb_75810               OC1C(=N)OC11CCC1       3.15910    1.319800    1.105100   1.7374   73.60 -0.2661  0.0136  0.2798  1133.8346  0.147152 -439.072390 -439.063805 -439.062860 -439.105993  31.905 -1742.141942 -1752.752491 -1762.827776 -1620.094579
75810    gdb_75811               OC1C(=N)OC11COC1       3.27591    1.291740    1.083900   0.7897   66.18 -0.2613  0.0044  0.2657  1106.3727  0.123195 -474.985796 -474.977394 -474.976450 -475.019538  30.116 -1551.470194 -1560.417845 -1569.307765 -1442.624993
75811    gdb_75812               OC1C(=O)CC11CCC1       2.95804    1.328700    1.127490   2.2319   75.87 -0.2487 -0.0269  0.2218  1135.1596  0.158146 -423.018131 -423.009455 -423.008511 -423.051615  32.814 -1856.698102 -1868.140729 -1878.809637 -1728.198692
75812    gdb_75813               OC1C(=O)CC11CCO1       3.09093    1.312950    1.115580   1.9454   68.50 -0.2402 -0.0362  0.2041  1107.6803  0.134120 -458.943125 -458.934641 -458.933697 -458.976557  31.290 -1673.297929 -1683.083304 -1692.566221 -1557.880826
75813    gdb_75814               OC1C(=O)CC11COC1       3.07620    1.275550    1.093570   1.7014   68.53 -0.2517 -0.0385  0.2132  1118.0713  0.134196 -458.934186 -458.925649 -458.924705 -458.967886  31.064 -1667.688626 -1677.440744 -1686.923660 -1552.439696
75814    gdb_75815               OC1C(=O)NC11CCC1       3.20806    1.285400    1.084960   2.8643   72.78 -0.2511  0.0195  0.2706  1140.7008  0.147322 -439.092050 -439.083396 -439.082452 -439.125598  32.258 -1754.478768 -1765.046020 -1775.121932 -1632.396893
75815    gdb_75816               OC1C(=O)NC11COC1       3.32871    1.253440    1.061440   1.2085   65.45 -0.2537  0.0107  0.2645  1115.2876  0.123335 -475.007079 -474.998580 -474.997636 -475.040827  30.503 -1564.825468 -1573.712251 -1582.602171 -1455.984032
75816    gdb_75817               OC1C(=O)OC11CCC1       3.16854    1.320250    1.103270   3.0106   68.40 -0.2653 -0.0014  0.2639  1114.7137  0.135072 -458.974432 -458.965978 -458.965034 -459.008101  30.876 -1692.943353 -1702.747554 -1712.230470 -1577.674970
75817    gdb_75818               OC1C(=O)OC11COC1       3.24996    1.296680    1.083220   2.2384   61.18 -0.2640 -0.0129  0.2511  1086.7958  0.111260 -494.887508 -494.879338 -494.878393 -494.920920  29.060 -1502.064528 -1510.269208 -1518.565505 -1399.749813
75818    gdb_75819               CC12CC1CC(=O)C2O       2.47927    1.663790    1.201600   2.6591   74.85 -0.2522 -0.0297  0.2224  1074.2342  0.158828 -423.049424 -423.040989 -423.040045 -423.082088  32.928 -1876.334741 -1887.928597 -1898.597505 -1747.320773
75819    gdb_75820               CC12CC1NC(=O)C2O       2.62002    1.620220    1.221370   3.3094   71.63 -0.2435  0.0112  0.2547  1051.6602  0.148305 -439.116481 -439.108221 -439.107277 -439.149029  32.127 -1769.809441 -1780.623931 -1790.699843 -1647.100056
75820    gdb_75821               CC12CC1OC(=N)C2O       2.60946    1.646670    1.230000   2.3068   72.48 -0.2577  0.0112  0.2689  1050.1569  0.147646 -439.089458 -439.081160 -439.080216 -439.122155  32.085 -1752.852265 -1763.642910 -1773.718822 -1630.236379
75821    gdb_75822               CC12CC1OC(=O)C2N       2.55138    1.634690    1.217260   3.3466   70.84 -0.2437  0.0028  0.2466  1057.0504  0.148180 -439.110151 -439.101759 -439.100815 -439.142855  32.114 -1765.837309 -1776.568968 -1786.644880 -1643.225815
75822    gdb_75823               CC12CC1OC(=O)C2O       2.62870    1.634400    1.235230   3.2413   67.54 -0.2692 -0.0054  0.2638  1032.4417  0.135456 -458.989558 -458.981394 -458.980450 -459.022155  31.147 -1702.435055 -1712.421233 -1721.904149 -1586.493982
75823    gdb_75824               CC12CN1CC(=O)C2O       2.53050    1.682210    1.220550   1.0728   71.46 -0.2394 -0.0390  0.2004  1046.9070  0.146826 -439.083407 -439.075027 -439.074083 -439.116125  32.219 -1749.055208 -1759.794397 -1769.870309 -1626.452500
75824    gdb_75825               CC12NC1CC(=O)C2O       2.50969    1.680710    1.201880   4.3962   71.43 -0.2351 -0.0204  0.2146  1055.5127  0.147028 -439.090985 -439.082331 -439.081387 -439.124622  32.613 -1753.810471 -1764.377723 -1774.453635 -1631.784444
75825    gdb_75826               CC12OC1CC(=O)C2O       2.55225    1.728420    1.207320   3.4145   67.76 -0.2609 -0.0320  0.2289  1031.8439  0.134353 -458.976797 -458.968483 -458.967538 -459.009423  31.619 -1694.427412 -1704.319464 -1713.801753 -1578.504537
75826    gdb_75827               CC1C(=N)OC2CC12C       2.49918    1.623030    1.203850   2.8982   79.48 -0.2456  0.0257  0.2713  1103.5270  0.170936 -403.165494 -403.156822 -403.155878 -403.198457  33.621 -1936.898772 -1949.232462 -1960.494366 -1801.334866
75827    gdb_75828               CC1C(=N)OC2CC12O       2.53461    1.642250    1.211460   2.7534   72.26 -0.2486  0.0222  0.2707  1056.0268  0.147190 -439.087025 -439.078653 -439.077709 -439.119677  32.512 -1751.325536 -1762.069745 -1772.145657 -1628.681412
75828    gdb_75829               CC1C(=O)CC2CC12C       2.39535    1.616770    1.170300   2.7690   81.81 -0.2377 -0.0150  0.2228  1132.6660  0.181915 -387.125313 -387.116395 -387.115451 -387.158520  34.635 -2060.289005 -2073.357507 -2085.212407 -1918.500836
75829    gdb_75830               CC1C(=O)CC2CC12O       2.42743    1.635570    1.179210   2.2245   74.52 -0.2408 -0.0186  0.2223  1084.4633  0.158196 -423.048200 -423.039549 -423.038605 -423.081156  33.545 -1875.566670 -1887.024985 -1897.693893 -1746.735935
75830    gdb_75831               CC1C(=O)CC2NC12C       2.46311    1.633000    1.178250   4.0111   78.60 -0.2368 -0.0109  0.2259  1108.4857  0.170683 -403.170034 -403.161299 -403.160355 -403.203099  33.765 -1939.747663 -1952.041820 -1963.303724 -1804.247762
75831    gdb_75832               CC1C(=O)CC2OC12C       2.50914    1.645720    1.181500   3.1369   74.71 -0.2447 -0.0185  0.2262  1089.0264  0.157745 -423.055516 -423.046799 -423.045855 -423.088693  33.146 -1880.157526 -1891.574425 -1902.243333 -1751.465470
75832    gdb_75833               CC1C(=O)CN2CC12C       2.43485    1.639110    1.191930   2.0007   78.34 -0.2273 -0.0235  0.2038  1103.9510  0.170058 -403.161627 -403.152809 -403.151864 -403.194804  33.824 -1934.472195 -1946.714268 -1957.975545 -1799.042575
75833    gdb_75834               CC1C(=O)NC2CC12C       2.50581    1.594910    1.194860   3.5447   78.60 -0.2357  0.0266  0.2622  1105.4883  0.171477 -403.192853 -403.184162 -403.183218 -403.225725  33.827 -1954.066791 -1966.388558 -1977.650462 -1818.445781
75834    gdb_75835               CC1C(=O)NC2CC12O       2.54493    1.611660    1.201950   3.2697   71.46 -0.2417  0.0231  0.2647  1058.2348  0.147706 -439.115036 -439.106628 -439.105684 -439.147632  32.745 -1768.902690 -1779.624309 -1789.700221 -1646.223426
75835    gdb_75836               CC1C(=O)OC2CC12C       2.51513    1.613180    1.209690   4.2279   74.42 -0.2660  0.0096  0.2757  1084.7808  0.158857 -423.067895 -423.059398 -423.058454 -423.100696  32.619 -1887.925460 -1899.480411 -1910.149319 -1758.997461
75836    gdb_75837               CC1C(=O)OC2CC12O       2.55198    1.631290    1.217350   4.2252   67.28 -0.2623  0.0057  0.2680  1037.4600  0.135110 -458.989169 -458.980981 -458.980037 -459.021659  31.498 -1702.190954 -1712.162072 -1721.644988 -1586.182737
75837    gdb_75838               CN1C(=O)CC2CC12C       2.44378    1.700210    1.194080   3.6931   79.65 -0.2258  0.0321  0.2579  1096.4149  0.171342 -403.190971 -403.182233 -403.181289 -403.223964  33.475 -1952.885819 -1965.178093 -1976.439997 -1817.340738
75838    gdb_75839               CN1C(=O)NC2CC12C       2.53047    1.726030    1.219820   3.8464   75.67 -0.2220  0.0571  0.2791  1063.1793  0.159989 -419.246657 -419.237969 -419.237025 -419.279582  33.101 -1839.225114 -1850.659583 -1861.328491 -1710.014736
75839    gdb_75840               CN1C(=O)OC2CC12C       2.54121    1.747540    1.226900   4.8987   71.84 -0.2375  0.0537  0.2912  1045.2452  0.147442 -439.123267 -439.114771 -439.113827 -439.156194  31.800 -1774.067717 -1784.734115 -1794.810027 -1651.596158
75840    gdb_75841               NC1C(=O)OC2CC12O       2.63104    1.640330    1.231540   3.7959   63.89 -0.2532 -0.0009  0.2523  1008.3737  0.124385 -475.030738 -475.022705 -475.021761 -475.063121  30.896 -1579.671704 -1588.850905 -1597.740825 -1469.973718
75841    gdb_75842               OC1C(=N)OC2CC12O       2.64640    1.665110    1.239430   1.6175   65.16 -0.2612  0.0071  0.2683  1002.1602  0.123964 -475.011017 -475.003076 -475.002131 -475.043309  30.904 -1567.296599 -1576.533531 -1585.422824 -1457.541510
75842    gdb_75843               OC1C(=O)CC2CC12O       2.51339    1.682660    1.213100   1.5518   67.51 -0.2579 -0.0339  0.2240  1025.2437  0.135103 -458.972506 -458.964372 -458.963427 -459.004892  31.803 -1691.734771 -1701.739775 -1711.222063 -1575.661294
75843    gdb_75844               OC1C(=O)NC2CC12O       2.66036    1.637950    1.229680   2.5723   64.41 -0.2506  0.0071  0.2577  1003.7777  0.124604 -475.038746 -475.030822 -475.029878 -475.070922  30.973 -1584.696796 -1593.944396 -1602.834316 -1474.868916
75844    gdb_75845               OC1C(=O)OC2CC12O       2.66622    1.653810    1.244050   2.8059   60.34 -0.2719 -0.0099  0.2621   984.5145  0.111769 -494.910877 -494.903073 -494.902129 -494.943069  29.958 -1516.728786 -1525.163135 -1533.460059 -1413.648510
75845    gdb_75846               CC1C(=O)CC=C1C#C       3.16270    1.249200    0.939850   2.1687   83.87 -0.2395 -0.0311  0.2084  1215.8374  0.134053 -384.699451 -384.690653 -384.689708 -384.733204  32.791 -1793.742007 -1803.331599 -1812.813888 -1679.038381
75846    gdb_75847               CC1C(=O)CC=C1C#N       3.15999    1.252640    0.941270   2.5824   77.38 -0.2620 -0.0556  0.2065  1189.8060  0.123817 -400.803890 -400.795460 -400.794516 -400.837458  30.659 -1710.674248 -1719.605583 -1728.495503 -1602.231907
75847    gdb_75848               CC1C(=O)NC=C1C#C       3.37475    1.237700    0.948640   2.5255   82.32 -0.2104 -0.0288  0.1816  1189.9004  0.123548 -400.773185 -400.764549 -400.763605 -400.806418  32.281 -1691.406584 -1700.208653 -1709.098573 -1582.754028
75848    gdb_75849               CC1C(=O)NC=C1C#N       3.36649    1.242590    0.950620   3.4371   75.71 -0.2412 -0.0517  0.1895  1163.1557  0.113536 -416.878862 -416.870668 -416.869724 -416.911874  29.905 -1609.115681 -1617.305929 -1625.602853 -1506.701820
75849    gdb_75850               CN1C(=N)CN=C1C#C       3.24181    1.378180    0.978820   1.3388   81.60 -0.2238 -0.0412  0.1826  1154.6910  0.124067 -396.921982 -396.913198 -396.912254 -396.956196  31.493 -1623.902931 -1632.611501 -1641.501421 -1515.505771
75850    gdb_75851               CN1C(=N)CN=C1C#N       3.23266    1.387150    0.982510   2.9608   75.52 -0.2450 -0.0659  0.1791  1128.2083  0.113568 -413.022010 -413.013538 -413.012594 -413.056088  29.592 -1538.067230 -1546.082402 -1554.379326 -1435.962103
75851    gdb_75852               CN1C(=O)CC=C1C#C       3.21834    1.351730    0.963340   3.0190   81.39 -0.2122 -0.0349  0.1774  1164.6236  0.123071 -400.767060 -400.758364 -400.757420 -400.800436  31.904 -1687.563091 -1696.327509 -1705.217429 -1579.000269
75852    gdb_75853               CN1C(=O)CC=C1C#N       3.21300    1.357580    0.965840   1.8047   75.28 -0.2364 -0.0593  0.1770  1138.7272  0.112687 -416.869188 -416.860829 -416.859885 -416.902440  29.855 -1603.045159 -1611.131868 -1619.428792 -1500.781900
75853    gdb_75854               CN1C(=O)CN=C1C#C       3.25969    1.379320    0.981080   3.0010   76.08 -0.2457 -0.0503  0.1954  1132.8329  0.111875 -416.824262 -416.815774 -416.814830 -416.857562  30.519 -1574.853690 -1582.859450 -1591.156374 -1472.620551
75854    gdb_75855               CN1C(=O)CN=C1C#N       3.25313    1.385470    0.983610   1.5348   70.22 -0.2694 -0.0761  0.1933  1107.7759  0.101297 -432.923352 -432.915155 -432.914211 -432.956569  28.664 -1488.429385 -1495.728570 -1503.432498 -1392.521537
75855    gdb_75856               NC1C(=O)NC=C1C#C       3.40803    1.250670    0.948420   3.6187   79.24 -0.2135 -0.0351  0.1784  1167.6861  0.112530 -416.811233 -416.802632 -416.801688 -416.844516  31.958 -1566.677875 -1574.612726 -1582.909650 -1464.434069
75856    gdb_75857               NC1C(=O)NC=C1C#N       3.39456    1.254480    0.949560   3.5072   72.70 -0.2427 -0.0575  0.1853  1142.1380  0.102559 -432.916720 -432.908598 -432.907654 -432.949713  29.578 -1484.267745 -1491.613993 -1499.317921 -1388.219335
75857    gdb_75858               OC1C(=N)NC=C1C#C       3.46882    1.263680    0.955550   3.7742   81.27 -0.2079 -0.0294  0.1785  1165.2010  0.112110 -416.788188 -416.779712 -416.778768 -416.821265  31.918 -1552.216930 -1560.230220 -1568.527144 -1449.843857
75858    gdb_75859               OC1C(=N)NC=C1C#N       3.48260    1.262150    0.958800   6.6658   74.59 -0.2377 -0.0522  0.1855  1138.8766  0.102036 -432.893914 -432.885827 -432.884882 -432.926858  29.617 -1469.956775 -1477.324986 -1485.028286 -1373.877617
75859    gdb_75860               OC1C(=O)CC=C1C#C       3.20712    1.301720    0.955390   2.3832   77.29 -0.2444 -0.0372  0.2072  1161.2744  0.110577 -420.618865 -420.610451 -420.609506 -420.652098  31.339 -1606.840333 -1614.893156 -1623.189453 -1504.925342
75860    gdb_75861               OC1C(=O)CC=C1C#N       3.26353    1.275620    0.950410   2.7682   70.85 -0.2649 -0.0611  0.2038  1144.2172  0.099990 -436.719322 -436.711039 -436.710094 -436.752916  29.559 -1521.273834 -1528.519680 -1536.222981 -1425.962747
75861    gdb_75862               OC1C(=O)NC=C1C#C       3.50284    1.257700    0.954070   2.7934   75.36 -0.2192 -0.0407  0.1785  1146.6507  0.099969 -436.690054 -436.681746 -436.680802 -436.723018  30.858 -1502.907900 -1510.138059 -1517.841987 -1407.201483
75862    gdb_75863               OC1C(=O)NC=C1C#N       3.50980    1.257940    0.956890   4.7808   68.81 -0.2517 -0.0640  0.1877  1120.3782  0.089823 -452.794832 -452.786896 -452.785951 -452.827674  28.604 -1420.052867 -1426.627279 -1433.737583 -1330.647267
75863    gdb_75864               CC1C(=O)CC=C1C=O       2.95649    1.292490    0.955000   3.1691   76.88 -0.2495 -0.0684  0.1811  1194.4600  0.134463 -421.877631 -421.869013 -421.868069 -421.911406  31.372 -1768.875707 -1778.577624 -1788.060540 -1653.929864
75864    gdb_75865               CC1C(=O)NC=C1C=O       3.14331    1.286890    0.964040   4.1218   76.03 -0.2399 -0.0587  0.1811  1165.4806  0.124270 -437.954982 -437.946630 -437.945686 -437.988152  30.516 -1668.809985 -1677.789639 -1686.679559 -1559.861872
75865    gdb_75866               CN1C(=N)CN=C1C=O       3.03455    1.439950    0.988570   1.5581   74.69 -0.2329 -0.0814  0.1515  1134.8432  0.124504 -434.100244 -434.091647 -434.090703 -434.134216  30.263 -1599.088087 -1607.913374 -1616.803294 -1490.283047
75866    gdb_75867               CN1C(=O)CC=C1C=O       3.01562    1.411220    0.972940   3.0387   75.13 -0.2286 -0.0732  0.1555  1144.8598  0.123563 -437.945750 -437.937247 -437.936303 -437.979215  30.489 -1663.016822 -1671.901722 -1680.791642 -1554.253824
75867    gdb_75868               CN1C(=O)CN=C1C=O       3.04647    1.440300    0.989990   0.8130   69.49 -0.2582 -0.0891  0.1691  1114.0595  0.112324 -454.002734 -453.994424 -453.993479 -454.036014  29.289 -1550.170623 -1558.287452 -1566.583749 -1447.668911
75868    gdb_75869               OC1C(=N)NC=C1C=O       3.22968    1.297510    0.976170   6.4584   74.97 -0.2352 -0.0554  0.1798  1144.2160  0.112650 -453.967995 -453.959670 -453.958726 -454.001252  30.324 -1528.371588 -1536.479004 -1544.775928 -1425.855443
75869    gdb_75870               OC1C(=O)CC=C1C=O       3.16615    1.241050    0.923110   2.5160   69.27 -0.2574 -0.0740  0.1834  1183.6129  0.110784 -457.794666 -457.786267 -457.785322 -457.828219  30.087 -1580.481190 -1588.542799 -1596.839095 -1478.510978
75870    gdb_75871               OC1C(=O)NC=C1C=O       3.25830    1.295070    0.972390   4.8740   68.95 -0.2490 -0.0658  0.1832  1125.5766  0.100462 -473.869398 -473.861239 -473.860294 -473.902549  29.285 -1478.772022 -1486.095052 -1493.798352 -1382.926925
75871    gdb_75872       C[C-]1C(=[NH2+])NC=CC1=O       2.28106    1.844000    1.028100   6.7339   79.79 -0.2025 -0.0028  0.1997  1114.6701  0.137711 -418.074966 -418.066455 -418.065511 -418.107767  32.423 -1731.830086 -1741.598519 -1751.081435 -1615.912859
75872    gdb_75873               CC1C(=O)CC=CC1=O       2.25039    1.627930    1.198320   3.5349   75.78 -0.2453 -0.0635  0.1818  1072.8782  0.135675 -421.883380 -421.875032 -421.874088 -421.916718  30.891 -1772.483257 -1782.354601 -1791.837517 -1657.263192
75873    gdb_75874               CC1C(=O)NC=CC1=O       2.26782    1.865620    1.051440   3.8811   73.41 -0.2457 -0.0600  0.1857  1079.1574  0.125114 -437.963764 -437.955705 -437.954761 -437.996724  30.073 -1674.320769 -1683.484283 -1692.374203 -1565.240879
75874    gdb_75875               CN1C(=O)CC=CC1=N       2.23950    1.969790    1.061600   3.4378   78.79 -0.2487 -0.0436  0.2051  1088.5646  0.137788 -418.071572 -418.063413 -418.062469 -418.104683  30.338 -1729.700321 -1739.689636 -1749.172552 -1613.977621
75875    gdb_75876               CN1C(=N)CC=CC1=O       2.23437    1.969610    1.060440   3.9191   77.98 -0.2439 -0.0483  0.1956  1089.5505  0.137762 -418.068722 -418.060528 -418.059584 -418.102167  30.334 -1727.911920 -1737.879273 -1747.362189 -1612.398808
75876    gdb_75877       O[C-]1C(=[NH2+])NC=CC1=O       2.37773    1.880100    1.052820   5.7398   73.54 -0.1955 -0.0133  0.1822  1055.9724  0.115173 -454.010701 -454.002974 -454.002029 -454.042563  30.049 -1555.169987 -1563.652654 -1571.948951 -1451.778467
75877    gdb_75878               OC1C(=O)CC=CC1=O       2.32083    1.633020    1.280020   3.0720   69.17 -0.2482 -0.0744  0.1738  1009.9787  0.112180 -457.800360 -457.792347 -457.791402 -457.833278  29.574 -1584.054227 -1592.358053 -1600.654350 -1481.685546
75878    gdb_75879               OC1C(=O)NC=CC1=O       2.29755    1.924970    1.082010   5.5524   66.55 -0.2482 -0.0682  0.1800  1022.6555  0.101675 -473.882398 -473.874890 -473.873946 -473.914481  28.466 -1486.929639 -1494.661177 -1502.365105 -1390.414362
75879    gdb_75880               CC1(C)CCC(=O)C1O       2.28717    1.563130    1.193440   2.5858   77.76 -0.2518 -0.0258  0.2260  1133.3410  0.181080 -424.269470 -424.260073 -424.259129 -424.302972  36.303 -2014.072967 -2026.840265 -2038.695165 -1872.213890
75880    gdb_75881               CC1(C)CNC(=O)C1O       2.40380    1.542710    1.196530   3.6407   74.63 -0.2521  0.0248  0.2769  1112.4028  0.170909 -440.339733 -440.330538 -440.329594 -440.372988  35.420 -1909.559460 -1921.564335 -1932.826239 -1773.922762
75881    gdb_75882               CC1(C)COC(=N)C1O       2.39624    1.569180    1.214700   2.4832   75.64 -0.2674  0.0202  0.2876  1105.9906  0.170491 -440.314408 -440.305249 -440.304304 -440.347649  35.194 -1893.667795 -1905.695260 -1916.956536 -1758.022312
75882    gdb_75883               CC1(C)COC(=O)C1N       2.36078    1.545280    1.195450   3.2016   73.95 -0.2428  0.0108  0.2536  1116.9848  0.171118 -440.333441 -440.324145 -440.323201 -440.366926  35.208 -1905.611174 -1917.552670 -1928.814574 -1770.118803
75883    gdb_75884               CC1(C)COC(=O)C1O       2.41392    1.564120    1.214370   3.3185   70.56 -0.2743  0.0024  0.2767  1088.5729  0.158349 -460.214741 -460.205735 -460.204791 -460.247896  34.210 -1843.396794 -1854.631715 -1865.300623 -1714.434909
75884    gdb_75885               CC1(C)NCC(=O)C1O       2.33282    1.575670    1.208120   2.1038   74.51 -0.2310 -0.0308  0.2002  1106.7689  0.169711 -440.308264 -440.298982 -440.298038 -440.341659  35.720 -1889.812379 -1901.762661 -1913.024565 -1754.263533
75885    gdb_75886               CC1(C)OCC(=O)C1O       2.36946    1.589150    1.221270   1.0297   71.26 -0.2568 -0.0371  0.2197  1085.1350  0.156685 -460.189667 -460.180422 -460.179477 -460.223119  34.981 -1827.662633 -1838.747580 -1849.415860 -1698.887119
75886    gdb_75887               CC1(O)CCC(=O)C1O       2.32115    1.574330    1.197370   1.4758   70.61 -0.2520 -0.0306  0.2214  1089.0138  0.157456 -460.197619 -460.188480 -460.187536 -460.230974  35.140 -1832.652585 -1843.804047 -1854.472955 -1703.816202
75887    gdb_75888               CC1(O)CNC(=O)C1O       2.44523    1.552910    1.198080   2.6159   67.54 -0.2540  0.0204  0.2744  1068.7485  0.147245 -476.267467 -476.258532 -476.257588 -476.300545  34.277 -1727.878662 -1738.268956 -1748.344868 -1605.245833
75888    gdb_75889               CC1(O)COC(=N)C1O       2.43337    1.580030    1.215550   1.5740   68.49 -0.2655  0.0154  0.2809  1063.1480  0.146809 -476.241142 -476.232240 -476.231296 -476.274207  34.062 -1711.359488 -1721.770489 -1731.846401 -1588.718501
75889    gdb_75890               CC1(O)COC(=O)C1N       2.38857    1.564730    1.201700   2.6903   66.90 -0.2457  0.0056  0.2513  1071.2731  0.147373 -476.260966 -476.251888 -476.250944 -476.294379  34.087 -1723.799226 -1734.099786 -1744.175698 -1601.376613
75890    gdb_75891               CC1(O)COC(=O)C1O       2.45315    1.574010    1.214630   2.6320   63.54 -0.2722 -0.0024  0.2698  1045.9779  0.134644 -496.141340 -496.132585 -496.131641 -496.174330  33.090 -1661.003773 -1670.618466 -1680.101382 -1545.053287
75891    gdb_75892               CC1C(=N)OCC1(C)C       2.36433    1.473240    1.220310   3.0494   82.61 -0.2530  0.0310  0.2840  1160.7686  0.194094 -404.384947 -404.375504 -404.374560 -404.418517  36.526 -2074.264885 -2087.891870 -2100.339766 -1925.710914
75892    gdb_75893               CC1C(=N)OCC1(C)O       2.42996    1.491750    1.233060   4.1210   75.91 -0.2523  0.0323  0.2847  1116.0321  0.170134 -440.312273 -440.303031 -440.302087 -440.345735  35.468 -1892.328063 -1904.303445 -1915.565349 -1756.821260
75893    gdb_75894               CC1C(=O)CCC1(C)C       2.22825    1.506350    1.147600   2.7536   84.71 -0.2331 -0.0109  0.2222  1199.3285  0.204433 -388.342130 -388.332339 -388.331395 -388.376122  37.856 -2196.001003 -2210.298796 -2223.339688 -2041.334468
75894    gdb_75895               CC1C(=O)CCC1(C)O       2.26132    1.522940    1.154570   3.2579   77.83 -0.2367 -0.0136  0.2231  1153.3614  0.180599 -424.270536 -424.260915 -424.259971 -424.304478  36.823 -2014.741891 -2027.368627 -2039.223527 -1873.158918
75895    gdb_75896               CC1C(=O)COC1(C)C       2.29493    1.542750    1.180570   2.0447   78.00 -0.2400 -0.0211  0.2189  1147.3283  0.180144 -424.265159 -424.255545 -424.254600 -424.299041  36.474 -2011.367775 -2023.998904 -2035.853177 -1869.747152
75896    gdb_75897               CC1C(=O)NCC1(C)C       2.32326    1.500180    1.159770   3.6435   81.63 -0.2356  0.0370  0.2727  1173.4581  0.194170 -404.412514 -404.402906 -404.401961 -404.446228  36.989 -2091.563426 -2105.086872 -2117.534141 -1943.099816
75897    gdb_75898               CC1C(=O)NCC1(C)O       2.36046    1.517300    1.166380   4.1780   74.87 -0.2396  0.0349  0.2745  1127.5048  0.170328 -440.340023 -440.330618 -440.329674 -440.373605  35.945 -1909.741438 -1921.614536 -1932.876440 -1774.309935
75898    gdb_75899               CC1C(=O)OCC1(C)C       2.37987    1.470990    1.217400   4.3388   77.42 -0.2591  0.0150  0.2741  1142.8282  0.182028 -424.287191 -424.277904 -424.276960 -424.320669  35.532 -2025.193054 -2038.029378 -2049.884278 -1883.318916
75899    gdb_75900               CC1C(=O)OCC1(C)O       2.44494    1.490260    1.233290   5.1904   70.75 -0.2601  0.0161  0.2762  1096.9559  0.158045 -460.214704 -460.205617 -460.204673 -460.248079  34.478 -1843.373576 -1854.557669 -1865.226577 -1714.549743
75900    gdb_75901               CC1(CCC(=O)N1C)C       2.30730    1.542370    1.179620   3.8108   82.58 -0.2315  0.0389  0.2705  1164.4182  0.194044 -404.413186 -404.403574 -404.402629 -404.447017  36.609 -2091.985112 -2105.506048 -2117.953317 -1943.594921
75901    gdb_75902               CC1(CNC(=O)N1C)C       2.38167    1.563740    1.204480   3.9540   78.88 -0.2281  0.0669  0.2949  1130.7685  0.183033 -420.470447 -420.460959 -420.460015 -420.504094  35.952 -1979.312733 -1992.022300 -2003.877200 -1837.184455
75902    gdb_75903               CC1(COC(=O)N1C)C       2.40064    1.572660    1.215400   5.0210   74.91 -0.2428  0.0590  0.3018  1111.4328  0.170468 -440.348795 -440.339406 -440.338462 -440.382635  34.773 -1915.245947 -1927.129085 -1938.390989 -1779.976342
75903    gdb_75904               CC1C(=N)OCC11CC1       2.71087    1.426800    1.176050   3.0436   80.02 -0.2536  0.0301  0.2838  1133.2664  0.171899 -403.161327 -403.152827 -403.151883 -403.194433  32.784 -1934.283942 -1946.725563 -1957.987467 -1798.809769
75904    gdb_75905               CC1C(=N)OCC11CN1       2.74298    1.438630    1.178450   2.7631   76.41 -0.2531  0.0251  0.2782  1110.0233  0.160723 -419.202485 -419.194140 -419.193196 -419.235525  31.852 -1811.506786 -1823.156491 -1833.825399 -1682.368572
75905    gdb_75906               CC1C(=N)OCC11CO1       2.77280    1.450240    1.167450   3.3538   72.80 -0.2590  0.0217  0.2807  1095.7810  0.147647 -439.084973 -439.076655 -439.075711 -439.118191  31.252 -1750.037887 -1760.815982 -1770.891894 -1627.748933
75906    gdb_75907               CC1C(=O)CCC11CC1       2.61156    1.413360    1.137940   2.6751   81.95 -0.2331 -0.0147  0.2183  1164.2835  0.182558 -387.118030 -387.109276 -387.108332 -387.151575  33.970 -2055.718856 -2068.890270 -2080.745170 -1914.142786
75907    gdb_75908               CC1C(=O)CCC11CN1       2.63869    1.427870    1.142960   2.2018   78.37 -0.2387 -0.0198  0.2189  1139.4225  0.171426 -403.159645 -403.151052 -403.150107 -403.193052  33.025 -1933.228472 -1945.611735 -1956.873011 -1797.943179
75908    gdb_75909               CC1C(=O)CCC11CO1       2.66309    1.442630    1.134370   2.8272   74.73 -0.2404 -0.0219  0.2186  1124.1683  0.158456 -423.043262 -423.034715 -423.033771 -423.076756  32.390 -1872.468031 -1883.991606 -1894.660514 -1743.974895
75909    gdb_75910               CC1C(=O)COC11CC1       2.71061    1.447810    1.184120   1.8820   75.34 -0.2400 -0.0245  0.2155  1108.5695  0.158183 -423.035992 -423.027438 -423.026493 -423.069266  32.610 -1867.906040 -1879.425223 -1890.093504 -1739.274853
75910    gdb_75911               CC1C(=O)NCC11CC1       2.73659    1.412710    1.142350   3.6381   78.89 -0.2352  0.0350  0.2702  1141.1819  0.172184 -403.187760 -403.179149 -403.178205 -403.221057  33.120 -1950.870888 -1963.242855 -1974.504759 -1815.516569
75911    gdb_75912               CC1C(=O)NCC11CN1       2.72814    1.508750    1.085510   2.2283   75.31 -0.2401  0.0302  0.2703  1123.3168  0.160964 -419.230334 -419.221913 -419.220969 -419.263436  32.231 -1828.982285 -1840.584298 -1851.253206 -1699.882975
75912    gdb_75913               CC1C(=O)NCC11CO1       2.79363    1.437550    1.131090   3.7961   71.75 -0.2432  0.0278  0.2710  1104.3994  0.147949 -439.112435 -439.103997 -439.103053 -439.145934  31.589 -1767.270539 -1777.973333 -1788.049245 -1645.157916
75913    gdb_75914               CC1C(=O)OCC11CC1       2.74370    1.425260    1.165640   4.3131   74.81 -0.2595  0.0140  0.2736  1116.7033  0.159760 -423.063625 -423.055255 -423.054311 -423.096717  31.829 -1885.245996 -1896.880641 -1907.549549 -1756.500602
75914    gdb_75915               CC1C(=O)OCC11CN1       2.73120    1.533470    1.101310   3.4355   71.20 -0.2569  0.0088  0.2656  1098.8028  0.148529 -439.105595 -439.097439 -439.096495 -439.138453  30.920 -1762.978378 -1773.858129 -1783.934041 -1640.463521
75915    gdb_75916               CC1C(=O)OCC11CO1       2.80608    1.449800    1.153000   4.4138   67.66 -0.2660  0.0053  0.2713  1080.3783  0.135474 -458.986980 -458.978784 -458.977840 -459.020279  30.305 -1700.817336 -1710.783434 -1720.266350 -1585.316775
75916    gdb_75917               CN1C(=O)CCC12CC2       2.68535    1.554200    1.104360   3.5572   80.23 -0.2224  0.0364  0.2587  1134.5056  0.171834 -403.186073 -403.177481 -403.176537 -403.219215  32.900 -1949.812280 -1962.196170 -1973.458074 -1814.360697
75917    gdb_75918               CN1C(=O)NCC12CC2       2.79003    1.570440    1.119960   3.7703   76.42 -0.2177  0.0639  0.2816  1104.0729  0.160819 -419.241757 -419.233282 -419.232338 -419.274766  32.252 -1836.150320 -1847.718448 -1858.387356 -1706.992652
75918    gdb_75919               CN1C(=O)OCC12CC2       2.82366    1.574920    1.124250   4.8450   72.52 -0.2317  0.0566  0.2883  1086.9174  0.148225 -439.119709 -439.111322 -439.110378 -439.153005  31.069 -1771.835040 -1782.569836 -1792.645748 -1649.595032
75919    gdb_75920               NC1C(=N)OCC11CN1       2.71326    1.573030    1.126380   0.5683   73.01 -0.2469  0.0198  0.2667  1082.4006  0.150287 -435.249541 -435.241353 -435.240409 -435.282303  31.279 -1692.430679 -1703.289722 -1713.365634 -1569.495390
75920    gdb_75921               NC1C(=O)OCC11CC1       2.81912    1.430180    1.203010   4.4042   71.48 -0.2521  0.0101  0.2622  1081.4373  0.149088 -439.105171 -439.096994 -439.096050 -439.137909  31.262 -1762.712314 -1773.578887 -1783.654799 -1640.122156
75921    gdb_75922               NC1C(=O)OCC11CN1       2.74319    1.563510    1.122630   2.2257   67.89 -0.2468  0.0031  0.2498  1065.7365  0.138070 -455.150636 -455.142594 -455.141650 -455.183327  30.361 -1642.637839 -1652.699946 -1662.182862 -1526.395562
75922    gdb_75923               NC1C(=O)OCC11CO1       2.81713    1.536210    1.103580   2.0457   64.27 -0.2490 -0.0018  0.2472  1059.8569  0.124880 -475.029915 -475.021855 -475.020911 -475.062855  29.819 -1579.155264 -1588.317523 -1597.207443 -1469.806801
75923    gdb_75924               OC1C(=N)OCC11CC1       2.71229    1.599080    1.152870   2.4828   73.13 -0.2690  0.0189  0.2880  1072.0752  0.148570 -439.088720 -439.080681 -439.079737 -439.121176  31.289 -1752.389164 -1763.342333 -1773.418245 -1629.622048
75924    gdb_75925               OC1C(=N)OCC11CN1       2.74228    1.602840    1.149850   1.0254   69.49 -0.2566  0.0126  0.2693  1051.6099  0.137330 -455.129700 -455.121788 -455.120844 -455.162112  30.413 -1629.500311 -1639.643994 -1649.126910 -1513.082959
75925    gdb_75926               OC1C(=N)OCC11CO1       2.81359    1.578210    1.129690   2.2930   65.76 -0.2676  0.0081  0.2757  1045.3872  0.124326 -475.009161 -475.001291 -475.000347 -475.041697  29.785 -1566.131942 -1575.413428 -1584.303348 -1456.529965
75926    gdb_75927               OC1C(=O)CCC11CC1       2.53231    1.609650    1.149800   2.5590   75.19 -0.2488 -0.0270  0.2217  1093.5682  0.159227 -423.045434 -423.037124 -423.036179 -423.078256  32.398 -1873.830980 -1885.503275 -1896.171556 -1744.916159
75927    gdb_75928               OC1C(=O)CCC11CN1       2.54938    1.620730    1.152220   1.3501   71.75 -0.2435 -0.0327  0.2108  1070.5042  0.148063 -439.087266 -439.079093 -439.078148 -439.120058  31.468 -1751.476765 -1762.345849 -1772.421133 -1628.920493
75928    gdb_75929               OC1C(=O)CCC11CO1       2.62330    1.587390    1.125540   2.6135   67.85 -0.2563 -0.0376  0.2187  1067.2744  0.135102 -458.967508 -458.959406 -458.958461 -459.000351  30.813 -1688.598481 -1698.623565 -1708.105853 -1572.811775
75929    gdb_75930               OC1C(=O)CNC11CC1       2.60104    1.618920    1.159800   2.0897   71.85 -0.2337 -0.0323  0.2014  1068.1341  0.147879 -439.082690 -439.074529 -439.073585 -439.115298  31.783 -1748.605284 -1759.481898 -1769.557810 -1625.933550
75930    gdb_75931               OC1C(=O)COC11CC1       2.65909    1.628710    1.168700   0.9837   68.55 -0.2540 -0.0391  0.2149  1047.6535  0.134731 -458.959887 -458.951779 -458.950835 -458.992489  31.121 -1683.816235 -1693.837554 -1703.320470 -1567.878300
75931    gdb_75932               OC1C(=O)NCC11CC1       2.73872    1.570230    1.132660   3.6158   72.04 -0.2495  0.0238  0.2733  1078.9930  0.148866 -439.114582 -439.106434 -439.105490 -439.147175  31.605 -1768.617801 -1779.502572 -1789.578484 -1645.936654
75932    gdb_75933               OC1C(=O)NCC11CN1       2.76578    1.576050    1.131970   2.1859   68.43 -0.2496  0.0175  0.2671  1057.2663  0.137669 -455.156329 -455.148329 -455.147385 -455.188850  30.695 -1646.210248 -1656.298710 -1665.781626 -1529.861294
75933    gdb_75934               OC1C(=O)NCC11CO1       2.83613    1.553030    1.115160   3.2931   64.81 -0.2604  0.0138  0.2742  1049.6850  0.124709 -475.036560 -475.028617 -475.027673 -475.069176  30.041 -1583.325061 -1592.560739 -1601.450659 -1473.773285
75934    gdb_75935               OC1C(=O)OCC11CC1       2.74477    1.591030    1.150270   3.2628   68.02 -0.2708  0.0014  0.2722  1055.1216  0.136390 -458.988978 -458.981060 -458.980116 -459.021396  30.344 -1702.071099 -1712.211645 -1721.694561 -1586.017702
75935    gdb_75936               OC1C(=O)OCC11CN1       2.77546    1.593920    1.147020   1.9261   64.46 -0.2619 -0.0051  0.2568  1034.8722  0.125125 -475.029626 -475.021833 -475.020889 -475.062003  29.479 -1578.973914 -1588.303718 -1597.193638 -1469.272163
75936    gdb_75937               OC1C(=O)OCC11CO1       2.84661    1.570180    1.128070   1.9818   60.81 -0.2765 -0.0097  0.2668  1027.9296  0.112129 -494.909178 -494.901433 -494.900489 -494.941671  28.844 -1515.662648 -1524.134020 -1532.430944 -1412.771253
75937    gdb_75938                CC1=CCCC(=O)C1O       2.02864    1.837190    1.059840   2.7381   77.63 -0.2367 -0.0244  0.2123  1151.0886  0.158704 -423.066027 -423.057293 -423.056349 -423.099433  33.289 -1886.753273 -1898.159504 -1908.828412 -1758.204917
75938    gdb_75939                CC1=CCNC(=O)C1O       2.18815    1.795230    1.025690   3.8725   74.74 -0.2404  0.0126  0.2530  1142.0813  0.148489 -439.135723 -439.127171 -439.126226 -439.169061  32.375 -1781.883969 -1792.515227 -1802.590511 -1659.670316
75939    gdb_75940                CC1=CCOC(=N)C1O       2.17293    1.835730    1.072990   2.9077   75.37 -0.2487  0.0027  0.2514  1117.6934  0.147678 -439.106422 -439.097916 -439.096972 -439.139545  32.353 -1763.497328 -1774.157451 -1784.233363 -1641.148761
75940    gdb_75941                CC1=CCOC(=O)C1N       2.20542    1.768360    1.029080   3.3448   74.25 -0.2446  0.0016  0.2462  1143.5161  0.148072 -439.123362 -439.114497 -439.113553 -439.157585  32.619 -1774.127330 -1784.562177 -1794.638089 -1652.469023
75941    gdb_75942                CC1=CCOC(=O)C1O       2.19701    1.833240    1.070660   3.6339   70.48 -0.2538 -0.0064  0.2474  1100.8051  0.135510 -459.006782 -458.998407 -458.997463 -459.039851  31.423 -1713.243270 -1723.097043 -1732.579959 -1597.598381
75942    gdb_75943                CC1C(=N)OCC=C1C       2.24661    1.542330    1.152690   3.1447   82.71 -0.2442  0.0111  0.2553  1163.0636  0.170991 -403.177014 -403.167775 -403.166831 -403.211318  34.110 -1944.127676 -1956.105568 -1967.367472 -1809.405259
75943    gdb_75944                CC1C(=O)CCC=C1C       2.11383    1.684130    1.015360   2.6569   85.04 -0.2340 -0.0101  0.2239  1220.1425  0.182417 -387.138663 -387.129498 -387.128554 -387.172675  34.799 -2068.666250 -2081.579757 -2093.434657 -1927.383226
75944    gdb_75945                CC1C(=O)NCC=C1C       2.20997    1.624210    1.035210   3.5202   82.17 -0.2353  0.0186  0.2539  1196.7349  0.171812 -403.207844 -403.198689 -403.197745 -403.242184  34.098 -1963.473778 -1975.504381 -1986.766285 -1828.773952
75945    gdb_75946                CC1C(=O)OCC=C1C       2.26742    1.567480    1.111600   4.3363   77.82 -0.2484  0.0073  0.2557  1154.8339  0.158891 -423.078806 -423.069747 -423.068803 -423.113029  33.146 -1894.772211 -1905.974501 -1916.643409 -1766.736529
75946    gdb_75947                CC1=CCCC(=O)N1C       2.13969    1.813940    1.033910   3.0899   82.92 -0.2068  0.0031  0.2099  1178.1502  0.171906 -403.207617 -403.198739 -403.197795 -403.240943  33.690 -1963.331334 -1975.535756 -1986.797660 -1827.995213
75947    gdb_75948                CN1C(=O)CCN=C1N       2.22384    1.885290    1.070060   2.5029   75.14 -0.2278 -0.0008  0.2270  1105.1318  0.149888 -435.327072 -435.318583 -435.317639 -435.360043  32.107 -1741.082079 -1751.752242 -1761.828154 -1618.277940
75948    gdb_75949                CC1=CCNC(=O)N1C       2.19863    1.848740    1.028010   3.1386   79.42 -0.1992  0.0190  0.2182  1157.1508  0.160674 -419.266595 -419.257525 -419.256581 -419.300803  33.229 -1851.736388 -1862.931149 -1873.600057 -1723.331104
75949    gdb_75950                CC1=CCOC(=O)N1C       2.26508    1.847010    1.064590   4.4861   75.30 -0.2158  0.0048  0.2206  1119.6892  0.147988 -439.138861 -439.130116 -439.129171 -439.172416  32.083 -1783.853092 -1794.363241 -1804.438525 -1661.775609
75950    gdb_75951                NC1=NCCC(=O)C1O       2.29068    1.628170    1.171100   3.0768   70.96 -0.2422 -0.0265  0.2157  1075.1829  0.136956 -455.169236 -455.160750 -455.159806 -455.202454  32.043 -1654.309507 -1664.093000 -1673.575916 -1538.397927
75951    gdb_75952                CC1C(=N)OCCC1=O       2.07108    1.878840    1.080900   3.4717   73.41 -0.2526 -0.0278  0.2248  1111.9772  0.147752 -439.127171 -439.118705 -439.117761 -439.160577  31.731 -1776.517512 -1787.202735 -1797.278647 -1654.346530
75952    gdb_75953                CC1C(=N)OCOC1=N       2.39790    1.685750    1.161160   2.5435   71.14 -0.2768 -0.0055  0.2713  1066.5247  0.137013 -455.164869 -455.156510 -455.155566 -455.198786  30.589 -1651.569175 -1661.432361 -1670.915277 -1536.096224
75953    gdb_75954                CC1C(=N)OCOC1=O       2.19197    1.927400    1.117470   3.4358   66.00 -0.2793 -0.0116  0.2676  1051.0277  0.124851 -475.072662 -475.064684 -475.063740 -475.105407  29.595 -1605.979391 -1615.193106 -1624.083026 -1496.508564
75954    gdb_75955                CC1C(=O)CCCC1=O       1.94505    1.902630    1.066040   3.5601   76.23 -0.2466 -0.0357  0.2109  1143.4553  0.159126 -423.090110 -423.081395 -423.080450 -423.123728  32.555 -1901.865572 -1913.283726 -1923.952007 -1773.450248
75955    gdb_75956                CC1C(=O)CCNC1=O       2.10263    1.837200    1.053120   3.6312   72.95 -0.2462 -0.0243  0.2219  1123.4663  0.148616 -439.155241 -439.146631 -439.145687 -439.188961  31.772 -1794.131690 -1804.726552 -1814.802464 -1672.157745
75956    gdb_75957                CC1C(=O)CCOC1=O       2.07575    1.891920    1.087010   3.7499   68.63 -0.2609 -0.0355  0.2254  1091.1057  0.135444 -459.029220 -459.020850 -459.019906 -459.062590  30.867 -1727.323317 -1737.180228 -1746.663144 -1611.867308
75957    gdb_75958                CC1C(=O)CNCC1=O       2.17994    1.583430    1.211980   3.4054   72.24 -0.2411 -0.0375  0.2035  1089.8233  0.147594 -439.120089 -439.111445 -439.110501 -439.153765  32.043 -1772.073493 -1782.647020 -1792.722932 -1650.071939
75958    gdb_75959                CC1C(=O)OCOC1=O       2.20736    1.931020    1.118960   3.2174   61.28 -0.2871 -0.0238  0.2633  1032.2248  0.112518 -494.973578 -494.965694 -494.964750 -495.006294  28.742 -1556.074228 -1564.458376 -1572.755300 -1453.322767
75959    gdb_75960                CN1C(=N)CCCC1=O       2.11711    1.893660    1.043770   0.9874   78.57 -0.2519 -0.0099  0.2420  1139.6238  0.161749 -419.271581 -419.263226 -419.262282 -419.304788  31.710 -1854.865148 -1866.508578 -1877.177486 -1725.831728
75960    gdb_75961                CN1C(=N)CCNC1=O       2.20232    1.914060    1.063150   1.8420   75.04 -0.2463  0.0052  0.2515  1105.1656  0.150864 -435.332278 -435.324015 -435.323071 -435.365192  31.198 -1744.348891 -1755.160871 -1765.236783 -1621.508984
75961    gdb_75962                CN1C(=N)CCOC1=O       2.25773    1.921290    1.083420   1.8904   71.18 -0.2593 -0.0064  0.2529  1076.6307  0.138043 -455.204908 -455.196835 -455.195891 -455.237809  30.025 -1676.694008 -1686.736662 -1696.219578 -1560.583508
75962    gdb_75963                CN1C(=N)CNCC1=O       2.12834    1.934660    1.055990   2.5765   75.04 -0.2322 -0.0127  0.2195  1111.0873  0.150501 -435.308969 -435.300594 -435.299650 -435.342245  31.196 -1729.722283 -1740.463982 -1750.539894 -1607.109535
75963    gdb_75964                CN1C(=N)COCC1=N       2.14470    1.957640    1.064000   2.5432   77.38 -0.2318 -0.0045  0.2273  1107.4636  0.149675 -435.282200 -435.273642 -435.272697 -435.316600  31.244 -1712.924495 -1723.551360 -1733.626644 -1591.017067
75964    gdb_75965                CN1C(=N)COCC1=O       2.14998    1.964490    1.065190   2.4888   72.01 -0.2534 -0.0179  0.2355  1088.4208  0.137493 -455.185472 -455.177207 -455.176263 -455.218635  30.362 -1664.497743 -1674.419915 -1683.902831 -1548.551650
75965    gdb_75966                CN1C(=N)NCCC1=O       2.19529    1.925990    1.064790   4.1599   75.74 -0.2347  0.0005  0.2352  1104.6970  0.150424 -435.326081 -435.317687 -435.316742 -435.359170  31.513 -1740.460217 -1751.189994 -1761.265278 -1617.730125
75966    gdb_75967                CN1C(=N)OCCC1=O       2.24870    1.930230    1.083650   2.7847   72.02 -0.2502 -0.0088  0.2414  1076.7024  0.137733 -455.203762 -455.195554 -455.194610 -455.236837  30.301 -1675.974883 -1685.932823 -1695.415739 -1559.973569
75967    gdb_75968                CN1C(=N)OCOC1=N       2.37421    1.965650    1.127870   2.8195   69.21 -0.2422  0.0119  0.2541  1032.8861  0.126300 -471.234848 -471.226813 -471.225869 -471.267873  29.438 -1546.877456 -1556.054775 -1564.944695 -1437.222141
75968    gdb_75969                CN1C(=N)OCOC1=O       2.38884    1.972740    1.127250   2.8579   63.94 -0.2639 -0.0021  0.2619  1014.5681  0.114274 -491.140616 -491.132772 -491.131828 -491.173389  28.372 -1500.016966 -1508.425587 -1516.722511 -1396.941083
75969    gdb_75970                CN1C(=O)CCCC1=O       2.11969    1.908560    1.047730   2.5657   73.73 -0.2570 -0.0219  0.2352  1119.6905  0.149044 -439.176195 -439.167716 -439.166772 -439.209843  31.098 -1807.280513 -1817.957579 -1828.033491 -1685.261388
75970    gdb_75971                CN1C(=O)CCNC1=O       2.20433    1.928560    1.066660   3.3329   70.28 -0.2568 -0.0086  0.2482  1085.5389  0.138152 -455.236516 -455.228107 -455.227163 -455.270051  30.560 -1696.528312 -1706.360123 -1715.843039 -1580.815653
75971    gdb_75972                CN1C(=O)CCOC1=O       2.25631    1.938910    1.088130   2.6141   66.51 -0.2713 -0.0207  0.2506  1056.5863  0.125462 -475.108913 -475.100766 -475.099821 -475.142126  29.355 -1628.727220 -1637.834886 -1646.724178 -1519.550067
75972    gdb_75973                CN1C(=O)CNCC1=O       2.15214    1.946840    1.061780   2.7715   70.49 -0.2464 -0.0237  0.2227  1089.8621  0.137536 -455.209611 -455.201216 -455.200272 -455.243201  30.454 -1679.645183 -1689.485779 -1698.968695 -1563.967036
75973    gdb_75974                CN1C(=O)COCC1=O       2.15347    1.968760    1.067550   1.2049   66.79 -0.2636 -0.0321  0.2314  1069.7354  0.124756 -475.086741 -475.078410 -475.077466 -475.120394  29.689 -1614.814090 -1623.806294 -1632.696214 -1505.913041
75974    gdb_75975                CN1C(=O)OCOC1=O       2.39593    1.983790    1.132190   2.0317   58.75 -0.2938 -0.0154  0.2784   994.4841  0.101983 -511.045377 -511.037555 -511.036611 -511.078590  27.410 -1452.524575 -1460.058448 -1467.762376 -1356.462360
75975    gdb_75976                NC1C(=N)OCOC1=N       2.44447    1.624060    1.297620   2.4655   67.79 -0.2662 -0.0106  0.2556  1012.2812  0.126967 -471.212696 -471.204785 -471.203841 -471.245293  29.721 -1532.976877 -1542.232007 -1551.121927 -1423.052988
75976    gdb_75977                NC1C(=N)OCOC1=O       2.44514    1.678740    1.199990   2.8432   63.29 -0.2571 -0.0278  0.2293  1015.8631  0.113864 -491.102416 -491.094289 -491.093345 -491.135821  29.267 -1476.046123 -1484.277158 -1492.574082 -1373.366825
75977    gdb_75978            C1OC(=O)C(C(=O)O1)N       2.47909    1.621420    1.297530   2.8643   57.84 -0.2828 -0.0377  0.2451   975.9460  0.102274 -511.010028 -511.002314 -511.001370 -511.042560  28.052 -1430.342760 -1437.944404 -1445.648332 -1333.853211
75978    gdb_75979                OC1C(=N)OCCC1=O       2.08080    1.941910    1.115310   4.7408   66.59 -0.2476 -0.0308  0.2168  1054.6579  0.124330 -475.049681 -475.041712 -475.040768 -475.082457  30.161 -1591.558607 -1600.777969 -1609.667889 -1482.107232
75979    gdb_75980                OC1C(=N)OCOC1=N       2.20673    1.968500    1.149890   4.3598   64.17 -0.2764 -0.0076  0.2689  1014.2174  0.113510 -491.091306 -491.083638 -491.082694 -491.123606  29.044 -1469.074498 -1477.593560 -1485.890484 -1365.701802
75980    gdb_75981                OC1C(=N)OCOC1=O       2.22290    1.973210    1.151940   4.6926   59.34 -0.2761 -0.0205  0.2556   995.3269  0.101339 -510.992981 -510.985480 -510.984536 -511.025120  28.095 -1419.645614 -1427.380917 -1435.084845 -1322.909454
75981    gdb_75982            C1CC(=O)C(C(=O)C1)O       1.99534    1.932460    1.099410   4.6773   69.56 -0.2477 -0.0473  0.2004  1084.5670  0.135927 -459.012772 -459.004651 -459.003707 -459.045607  30.802 -1717.002048 -1727.015210 -1736.498126 -1601.210323
75982    gdb_75983                OC1C(=O)CCNC1=O       2.12811    1.890380    1.085000   5.1874   66.11 -0.2497 -0.0283  0.2214  1066.4689  0.125463 -475.076562 -475.068576 -475.067632 -475.109361  29.931 -1608.426676 -1617.635371 -1626.525291 -1498.989734
75983    gdb_75984                OC1C(=O)CCOC1=O       2.30262    1.594320    1.302870   3.0113   61.65 -0.2604 -0.0589  0.2014  1006.5740  0.112197 -494.940792 -494.932658 -494.931714 -494.974057  29.578 -1535.500718 -1543.727988 -1552.024912 -1433.093759
75984    gdb_75985            C1C(=O)C(C(=O)CN1)O       2.05797    1.940280    1.088790   4.9800   66.52 -0.2423 -0.0454  0.1969  1064.7179  0.124194 -475.042799 -475.034721 -475.033777 -475.075561  30.331 -1587.240090 -1596.391054 -1605.280974 -1477.779930
75985    gdb_75986              CC1C(C#C)C(C)C1=O       1.92949    1.673900    1.098180   2.4083   81.56 -0.2392 -0.0202  0.2190  1174.3452  0.156033 -385.874144 -385.864267 -385.863323 -385.909018  35.913 -1903.020816 -1913.710432 -1924.379340 -1775.649667
75986    gdb_75987              CC1C(C#C)C(O)C1=O       1.88100    1.766590    1.162680   2.7586   74.26 -0.2380 -0.0297  0.2082  1105.9928  0.132868 -421.796586 -421.787159 -421.786215 -421.830795  34.414 -1718.019241 -1727.213502 -1736.696418 -1603.345736
75987    gdb_75988              CC1C(C#C)N(C)C1=O       2.18050    1.557730    1.024790   3.2506   79.90 -0.2459  0.0234  0.2693  1187.1440  0.145476 -401.941436 -401.931683 -401.930738 -401.976285  34.627 -1796.642981 -1806.521227 -1816.596512 -1675.633518
75988    gdb_75989              CC1C(C#N)C(C)C1=O       1.98090    1.666840    1.096500   3.7079   76.37 -0.2553 -0.0370  0.2183  1149.4060  0.145772 -401.981453 -401.971954 -401.971010 -402.016216  33.807 -1821.754008 -1831.791642 -1841.867554 -1700.690580
75989    gdb_75990              CC1C(C#N)C(O)C1=O       1.88679    1.787700    1.159190   3.7923   69.19 -0.2589 -0.0483  0.2106  1084.8435  0.122406 -437.902572 -437.893414 -437.892470 -437.936791  32.461 -1635.922238 -1644.396120 -1653.286040 -1527.632382
75990    gdb_75991              CC1C(C#N)N(C)C1=O       2.18532    1.571250    1.027950   2.6634   74.78 -0.2652  0.0028  0.2679  1162.1139  0.135072 -418.046775 -418.037366 -418.036422 -418.081455  32.646 -1714.139980 -1723.344909 -1732.827825 -1599.401842
75991    gdb_75992              CN1C(C#C)C(O)C1=N       2.05273    1.684340    1.102580   3.7056   77.04 -0.2326  0.0165  0.2492  1125.8546  0.133783 -417.955322 -417.945656 -417.944712 -417.990169  34.397 -1656.752399 -1665.796059 -1675.278975 -1542.119055
75992    gdb_75993              CN1C(C#C)C(O)C1=O       2.13409    1.618190    1.061900   3.8899   72.70 -0.2445  0.0103  0.2548  1129.5753  0.122005 -437.862175 -437.852752 -437.851808 -437.896723  33.289 -1610.572757 -1618.880349 -1627.770269 -1502.489352
75993    gdb_75994              CN1C(C#N)C(N)C1=N       2.07538    1.674490    1.085100   3.1314   75.63 -0.2429  0.0063  0.2492  1129.0426  0.136078 -414.182391 -414.172864 -414.171920 -414.217258  33.323 -1638.365131 -1647.495387 -1656.978303 -1523.384147
75994    gdb_75995              CN1C(C#N)C(N)C1=O       2.13646    1.617140    1.048740   2.6664   71.28 -0.2440  0.0019  0.2460  1131.5089  0.124231 -434.088851 -434.079523 -434.078579 -434.123435  32.303 -1591.938877 -1600.305455 -1609.195375 -1483.517872
75995    gdb_75996              CN1C(C#N)C(O)C1=N       2.05521    1.702130    1.105160   3.7624   71.97 -0.2516 -0.0012  0.2504  1102.5759  0.123290 -434.060681 -434.051295 -434.050350 -434.095467  32.490 -1574.261949 -1582.592131 -1591.481423 -1465.967701
75996    gdb_75997              CN1C(C#N)C(O)C1=O       2.13726    1.627150    1.058650   3.2099   67.72 -0.2664 -0.0090  0.2574  1109.4772  0.111609 -453.966435 -453.957358 -453.956414 -454.000796  31.322 -1527.392674 -1535.028204 -1543.325128 -1425.569299
75997    gdb_75998              OC1C(C#C)C(O)C1=O       1.88608    1.818030    1.227120   2.0610   66.95 -0.2402 -0.0399  0.2004  1039.2858  0.109279 -457.717987 -457.708753 -457.707809 -457.752164  33.185 -1532.364428 -1539.902066 -1548.198990 -1430.785781
75998    gdb_75999              OC1C(C#N)C(O)C1=O       1.90663    1.830960    1.231800   3.2156   62.08 -0.2667 -0.0589  0.2078  1016.3126  0.098809 -473.823005 -473.814041 -473.813097 -473.857159  31.218 -1449.659997 -1456.477882 -1464.181810 -1354.444291
75999    gdb_76000              CC1(C#C)C(N)C1C#N       2.63377    1.193030    1.071110   3.5175   81.71 -0.2380  0.0031  0.2410  1192.1629  0.133790 -380.834000 -380.824187 -380.823243 -380.868329  35.797 -1717.297605 -1726.249649 -1735.732565 -1602.595235
76000    gdb_76001              CC1(C#C)C(O)C1C#C       2.76005    1.172400    1.072680   1.2036   83.69 -0.2366  0.0154  0.2520  1196.4371  0.131458 -384.607298 -384.597365 -384.596421 -384.641592  36.846 -1735.915170 -1744.792540 -1754.275456 -1621.551027
76001    gdb_76002              CC1(C#C)C(O)C1C#N       2.68563    1.193540    1.076360   3.3677   77.72 -0.2628  0.0005  0.2633  1171.9593  0.121148 -400.713068 -400.703459 -400.702514 -400.747240  34.803 -1653.682625 -1661.874128 -1670.763420 -1545.619300
76002    gdb_76003              CC1(C#N)C(N)C1C#C       2.61265    1.191800    1.068540   4.1846   81.55 -0.2434  0.0047  0.2481  1193.1107  0.134062 -380.834884 -380.825159 -380.824215 -380.869143  35.605 -1717.852323 -1726.859587 -1736.342503 -1603.106027
76003    gdb_76004              CC1(C#N)C(N)C1C#N       2.62808    1.200930    1.077390   2.6133   75.88 -0.2612 -0.0151  0.2461  1164.4251  0.123451 -396.939579 -396.930097 -396.929153 -396.973832  33.728 -1634.945207 -1643.215775 -1652.105695 -1526.572520
76004    gdb_76005              CC1(C#N)C(O)C1C#C       2.75047    1.181090    1.079910   4.2982   77.57 -0.2669 -0.0025  0.2645  1167.7636  0.121324 -400.714083 -400.704540 -400.703596 -400.748224  34.586 -1654.319547 -1662.552465 -1671.442385 -1546.236769
76005    gdb_76006              CC1(C#N)C(O)C1C#N       2.67375    1.202930    1.083940   2.4576   71.90 -0.2973 -0.0181  0.2791  1143.7500  0.110884 -416.817796 -416.808549 -416.807604 -416.851797  32.676 -1570.796217 -1578.325697 -1586.621994 -1469.002962
76006    gdb_76007              CC1C(C#C)C1(C)C#C       2.50680    1.187840    1.048660   0.6941   90.81 -0.2351  0.0255  0.2605  1254.1862  0.155011 -348.683665 -348.673369 -348.672424 -348.718311  38.281 -1920.169382 -1930.596699 -1941.264980 -1792.911185
76007    gdb_76008              CC1C(C#C)C1(C)C#N       2.50179    1.195740    1.055930   4.0515   84.65 -0.2617  0.0076  0.2693  1225.3811  0.144882 -364.791344 -364.781416 -364.780472 -364.825867  36.039 -1839.134753 -1848.903813 -1858.979725 -1718.176745
76008    gdb_76009              CC1C(C#C)C1(N)C#N       2.53605    1.224190    1.068980   4.3948   81.35 -0.2437  0.0052  0.2489  1192.9500  0.133709 -380.832234 -380.822314 -380.821370 -380.866998  35.740 -1716.189424 -1725.074324 -1734.557240 -1601.760021
76009    gdb_76010              CC1C(C#C)C1(O)C#C       2.56176    1.237270    1.062030   0.8608   83.93 -0.2385  0.0182  0.2568  1201.9014  0.131241 -384.606946 -384.596895 -384.595950 -384.641506  36.999 -1735.694287 -1744.497610 -1753.979899 -1621.497061
76010    gdb_76011              CC1C(C#C)C1(O)C#N       2.55670    1.250080    1.071140   4.0197   77.83 -0.2685 -0.0024  0.2661  1171.2987  0.121043 -400.712724 -400.703085 -400.702141 -400.747017  34.774 -1653.466762 -1661.639439 -1670.529359 -1545.479366
76011    gdb_76012              CC1C(C#N)C1(C)C#C       2.52939    1.195410    1.057730   3.6806   84.77 -0.2599  0.0066  0.2665  1224.2025  0.144898 -364.791112 -364.781241 -364.780297 -364.825493  36.050 -1838.989171 -1848.793999 -1858.869911 -1717.942057
76012    gdb_76013              CC1C(C#N)C1(C)C#N       2.52680    1.202920    1.065150   2.8364   78.82 -0.2999 -0.0125  0.2874  1195.7028  0.134666 -380.896698 -380.887170 -380.886226 -380.930962  33.916 -1756.641164 -1765.772048 -1775.254964 -1641.898006
76013    gdb_76014              CC1C(C#N)C1(N)C#C       2.56714    1.224780    1.072940   3.0380   81.57 -0.2407  0.0036  0.2443  1190.5306  0.133788 -380.833315 -380.823533 -380.822589 -380.867639  35.701 -1716.867762 -1725.839258 -1735.322174 -1602.162254
76014    gdb_76015              CC1C(C#N)C1(N)C#N       2.55708    1.232140    1.079200   2.7341   75.58 -0.2672 -0.0144  0.2528  1163.6686  0.123400 -396.937881 -396.928402 -396.927458 -396.972129  33.706 -1633.879696 -1642.152147 -1651.042067 -1525.503872
76015    gdb_76016              CC1C(C#N)C1(O)C#C       2.58974    1.238810    1.067380   3.8275   78.15 -0.2621  0.0009  0.2630  1175.9195  0.121271 -400.713872 -400.704371 -400.703427 -400.747904  34.663 -1654.187143 -1662.446416 -1671.336336 -1546.035966
76016    gdb_76017              CC1C(C#N)C1(O)C#N       2.59201    1.245240    1.074210   1.9800   72.27 -0.2986 -0.0197  0.2789  1148.1173  0.110916 -416.817182 -416.808036 -416.807092 -416.851038  32.592 -1570.410926 -1578.003785 -1586.300709 -1468.526682
76017    gdb_76018              CN1C(C#C)C1(C)C#C       2.70571    1.185070    1.070070   1.3539   87.57 -0.2278  0.0143  0.2421  1219.1310  0.142884 -364.712162 -364.702017 -364.701073 -364.746662  37.423 -1789.447335 -1799.080226 -1809.156138 -1668.474895
76018    gdb_76019              CN1C(C#C)C1(C)C#N       2.69971    1.191680    1.076370   4.7937   81.43 -0.2501 -0.0042  0.2459  1191.5574  0.132671 -380.818698 -380.808917 -380.807972 -380.853017  35.278 -1707.695462 -1716.667586 -1726.149875 -1592.986817
76019    gdb_76020              CN1C(C#N)C1(C)C#C       2.72569    1.194050    1.079770   2.7927   81.63 -0.2523 -0.0056  0.2467  1189.1567  0.132640 -380.817912 -380.808157 -380.807213 -380.852173  35.295 -1707.202240 -1716.190679 -1725.673595 -1592.457200
76020    gdb_76021              CN1C(C#N)C1(C)C#N       2.72129    1.200440    1.086150   2.4623   75.66 -0.2760 -0.0252  0.2508  1161.9277  0.122327 -396.922255 -396.912833 -396.911888 -396.956376  33.249 -1624.074241 -1632.382460 -1641.271752 -1515.618723
76021    gdb_76022              NC1(C#C)C(O)C1C#N       2.66460    1.234430    1.080070   4.6761   74.55 -0.2572 -0.0022  0.2550  1143.1466  0.110983 -416.760220 -416.751191 -416.750247 -416.793748  33.505 -1534.666758 -1542.333036 -1550.629960 -1432.576692
76022    gdb_76023              NC1(C#N)C(O)C1C#C       2.63969    1.233420    1.077500   2.9432   74.52 -0.2543 -0.0020  0.2523  1144.3598  0.110887 -416.759300 -416.750206 -416.749262 -416.792909  33.618 -1534.089450 -1541.714939 -1550.011863 -1432.050212
76023    gdb_76024              NC1(C#N)C(O)C1C#N       2.66073    1.240100    1.084950   1.6606   68.82 -0.2810 -0.0217  0.2593  1116.9581  0.100613 -432.863811 -432.855117 -432.854173 -432.897180  31.500 -1451.066872 -1458.054185 -1465.758113 -1355.254405
76024    gdb_76025              NC1C(C#C)C1(N)C#N       2.64999    1.221150    1.077620   5.4423   77.93 -0.2412  0.0038  0.2450  1163.5065  0.123226 -396.879101 -396.869629 -396.868685 -396.913038  34.992 -1596.994717 -1605.271561 -1614.161481 -1488.423738
76025    gdb_76026              NC1C(C#C)C1(O)C#N       2.63279    1.248430    1.079370   3.5213   75.07 -0.2468 -0.0032  0.2436  1143.1760  0.110258 -416.755904 -416.746434 -416.745490 -416.789996  34.289 -1531.958429 -1539.347975 -1547.644899 -1430.222278
76026    gdb_76027              NC1C(C#N)C1(N)C#C       2.62045    1.222480    1.067430   4.9363   78.94 -0.2353  0.0051  0.2404  1171.3690  0.123417 -396.879298 -396.869866 -396.868922 -396.913124  34.959 -1597.118337 -1605.420281 -1614.310201 -1488.477703
76027    gdb_76028              NC1C(C#N)C1(N)C#N       2.65683    1.231600    1.087180   3.8963   72.36 -0.2585 -0.0154  0.2431  1135.0693  0.112955 -412.984272 -412.975229 -412.974285 -413.017901  32.870 -1514.386295 -1522.043160 -1530.340084 -1411.999416
76028    gdb_76029              NC1C(C#N)C1(O)C#C       2.64612    1.246000    1.078130   4.0226   75.36 -0.2412 -0.0014  0.2398  1145.8981  0.110371 -416.756588 -416.747203 -416.746259 -416.790514  34.235 -1532.387646 -1539.830530 -1548.127454 -1430.547328
76029    gdb_76030              NC1C(C#N)C1(O)C#N       2.64875    1.252270    1.084600   1.6943   69.57 -0.2647 -0.0216  0.2431  1118.4718  0.100036 -432.859867 -432.850866 -432.849921 -432.893585  32.139 -1448.591976 -1455.386644 -1463.089944 -1352.998510
76030    gdb_76031              OC1C(C#C)C1(O)C#C       2.91539    1.203070    1.084420   1.9038   76.70 -0.2351  0.0116  0.2467  1145.7357  0.108212 -420.528613 -420.519358 -420.518414 -420.562150  34.902 -1550.206391 -1557.731479 -1566.028403 -1448.482162
76031    gdb_76032              OC1C(C#C)C1(O)C#N       2.90743    1.210810    1.090500   4.8485   70.69 -0.2646 -0.0070  0.2576  1118.2681  0.097938 -436.633214 -436.624320 -436.623376 -436.666596  32.749 -1467.240289 -1474.102727 -1481.806655 -1371.796170
76032    gdb_76033              OC1C(C#N)C1(O)C#C       2.76525    1.228400    1.079210   5.1945   71.11 -0.2608 -0.0094  0.2514  1127.8270  0.097795 -436.632591 -436.623547 -436.622603 -436.666182  33.085 -1466.849351 -1473.617663 -1481.321591 -1371.536381
76033    gdb_76034              OC1C(C#N)C1(O)C#N       2.87832    1.224830    1.096040   3.5978   64.99 -0.2908 -0.0270  0.2638  1093.0904  0.087176 -452.736241 -452.727501 -452.726557 -452.769741  31.057 -1383.286487 -1389.356382 -1396.467314 -1294.293788
76034    gdb_76035              CC1(C=O)C(O)C1C#C       2.75882    1.148220    1.036700   3.1296   77.68 -0.2515 -0.0306  0.2209  1205.1735  0.131770 -421.788371 -421.778540 -421.777596 -421.823191  35.358 -1712.864254 -1721.805002 -1731.287918 -1598.574157
76035    gdb_76036              CC1(C=O)C(O)C1C#N       2.67795    1.168080    1.040850   3.5041   71.85 -0.2714 -0.0471  0.2243  1181.3900  0.121250 -437.892831 -437.883235 -437.882291 -437.927522  33.511 -1629.809673 -1638.008706 -1646.898626 -1521.816002
76036    gdb_76037              CC1C(C#C)C1(C)C=O       2.32877    1.209900    1.122040   2.5315   84.76 -0.2474 -0.0328  0.2146  1221.9274  0.155447 -385.866710 -385.856563 -385.855619 -385.901519  36.765 -1898.355915 -1908.876103 -1919.545011 -1770.943977
76037    gdb_76038              CC1C(C#C)C1(O)C=O       2.43151    1.258580    1.131660   2.5202   77.72 -0.2500 -0.0377  0.2123  1165.4063  0.131583 -421.792676 -421.782882 -421.781937 -421.827112  35.478 -1715.565680 -1724.529646 -1734.011935 -1601.034620
76038    gdb_76039              CC1C(C#N)C1(C)C=O       2.33186    1.222120    1.133760   3.1966   78.51 -0.2705 -0.0493  0.2211  1192.0101  0.145093 -401.973632 -401.963787 -401.962843 -402.008468  34.688 -1816.846260 -1826.666776 -1836.742688 -1695.828640
76039    gdb_76040              CC1C(C#N)C1(O)C=O       2.41641    1.261740    1.136860   1.8504   71.80 -0.2689 -0.0548  0.2142  1143.3362  0.121209 -437.897765 -437.888265 -437.887320 -437.932115  33.524 -1632.905802 -1641.165076 -1650.054368 -1524.698150
76040    gdb_76041              CN1C(C#C)C1(C)C=O       2.64528    1.177680    1.041980   2.8760   81.35 -0.2359 -0.0326  0.2032  1223.4467  0.143332 -401.895864 -401.885843 -401.884899 -401.930629  36.027 -1768.046141 -1777.756215 -1787.832127 -1646.983967
76041    gdb_76042              CN1C(C#N)C1(C)C=O       2.67889    1.182610    1.049650   2.2622   75.41 -0.2588 -0.0497  0.2091  1194.5352  0.132936 -418.000582 -417.990887 -417.989943 -418.035231  34.015 -1685.153457 -1694.178919 -1703.661835 -1570.395866
76042    gdb_76043              OC1C(C#C)C1(O)C=O       2.71898    1.211570    1.059480   1.1624   71.95 -0.2490 -0.0487  0.2004  1153.3164  0.108620 -457.712753 -457.703642 -457.702698 -457.746530  33.533 -1529.080046 -1536.694867 -1544.991791 -1427.250395
76043    gdb_76044              OC1C(C#N)C1(O)C=O       2.72998    1.221470    1.066170   4.0898   66.00 -0.2786 -0.0668  0.2118  1125.3919  0.098262 -473.818034 -473.809289 -473.808345 -473.851639  31.445 -1446.540649 -1453.495959 -1461.199887 -1350.980441
76044    gdb_76045               CC1C(C#C)C11CCC1       2.35065    1.330130    1.092150   0.8662   90.02 -0.2343  0.0485  0.2828  1236.8282  0.180979 -349.904196 -349.894718 -349.893774 -349.938411  35.957 -2058.211950 -2070.929675 -2082.784575 -1917.312334
76045    gdb_76046               CC1C(C#C)C11CCO1       2.47566    1.322840    1.100810   1.4980   82.74 -0.2221  0.0466  0.2687  1193.6915  0.156960 -385.826198 -385.816920 -385.815976 -385.860297  34.450 -1872.934270 -1883.999764 -1894.668672 -1745.076801
76046    gdb_76047               CC1C(C#C)C11COC1       2.46352    1.291940    1.084030   1.7703   82.34 -0.2420  0.0395  0.2815  1202.0402  0.157229 -385.820410 -385.811194 -385.810250 -385.854450  34.107 -1869.302248 -1880.406647 -1891.075555 -1741.407756
76047    gdb_76048               CC1C(C#N)C11CCC1       2.37447    1.339420    1.102790   4.2504   84.33 -0.2731  0.0297  0.3028  1206.8882  0.170817 -366.013068 -366.003975 -366.003031 -366.047137  33.762 -1977.925938 -1989.996074 -2001.257978 -1843.312080
76048    gdb_76049               CC1C(C#N)C11CCO1       2.49488    1.334950    1.111290   3.4618   77.31 -0.2461  0.0280  0.2741  1163.4508  0.146872 -401.934546 -401.925690 -401.924745 -401.968398  32.226 -1792.319444 -1802.760566 -1812.835850 -1670.684354
76049    gdb_76050               CC1C(C#N)C11COC1       2.49983    1.294180    1.091770   3.9667   76.85 -0.2589  0.0204  0.2793  1174.1691  0.146996 -401.927861 -401.919001 -401.918056 -401.961806  31.969 -1788.124546 -1798.563158 -1808.638443 -1666.547815
76050    gdb_76051               CN1C(C#C)C11CCC1       2.52275    1.334150    1.118460   1.0804   86.85 -0.2223  0.0329  0.2552  1197.0457  0.169110 -365.938243 -365.928962 -365.928017 -365.972140  35.091 -1930.972577 -1942.924741 -1954.186018 -1796.250788
76051    gdb_76052               CN1C(C#C)C11COC1       2.64751    1.298160    1.110120   1.5524   79.17 -0.2346  0.0238  0.2584  1162.4915  0.145378 -401.853309 -401.844302 -401.843358 -401.887039  33.230 -1741.342495 -1751.688863 -1761.764775 -1619.630849
76052    gdb_76053               CN1C(C#N)C11CCC1       2.54320    1.345570    1.129300   3.3018   81.22 -0.2469  0.0125  0.2594  1167.4846  0.158906 -382.045198 -382.036290 -382.035346 -382.078918  32.965 -1849.483631 -1860.780676 -1871.449584 -1721.028146
76053    gdb_76054               CN1C(C#N)C11COC1       2.67805    1.303710    1.119000   2.5894   73.74 -0.2584  0.0023  0.2607  1134.4557  0.135020 -417.958808 -417.950120 -417.949176 -417.992463  31.192 -1658.939896 -1668.597259 -1678.080175 -1543.558561
76054    gdb_76055               NC1C(C#N)C11CCN1       2.63587    1.287320    1.115260   4.5817   77.42 -0.2200  0.0251  0.2452  1158.7993  0.148482 -398.093675 -398.084727 -398.083783 -398.127625  32.793 -1731.299214 -1741.681977 -1751.757889 -1609.365430
76055    gdb_76056               NC1C(C#N)C11CCO1       2.58651    1.332560    1.124510   3.6272   73.63 -0.2305  0.0208  0.2513  1132.0736  0.135899 -417.974800 -417.965983 -417.965039 -418.008692  31.856 -1668.975020 -1678.551434 -1688.034351 -1553.742404
76056    gdb_76057               NC1C(C#N)C11COC1       2.60344    1.286440    1.102450   3.2397   73.36 -0.2485  0.0146  0.2631  1144.3126  0.136050 -417.968723 -417.959932 -417.958988 -418.002620  31.581 -1665.161647 -1674.754378 -1684.237294 -1549.932170
76057    gdb_76058               OC1C(C#C)C11CCC1       2.73494    1.239700    1.114320   1.1199   83.00 -0.2427  0.0374  0.2800  1190.1822  0.157257 -385.827323 -385.818115 -385.817170 -385.861339  34.667 -1873.640218 -1884.749637 -1895.417917 -1745.730666
76058    gdb_76059               OC1C(C#C)C11CCO1       2.72903    1.290310    1.123890   1.4157   75.66 -0.2243  0.0344  0.2586  1140.7191  0.133254 -421.747490 -421.738435 -421.737491 -421.781514  33.177 -1687.211059 -1696.638754 -1706.121670 -1572.421465
76059    gdb_76060               OC1C(C#C)C11COC1       2.72777    1.258790    1.105410   2.2384   75.26 -0.2453  0.0277  0.2730  1149.1522  0.133454 -421.742264 -421.733235 -421.732291 -421.776299  32.845 -1683.931697 -1693.375707 -1702.858623 -1569.149005
76060    gdb_76061               OC1C(C#N)C11CCC1       2.69366    1.251570    1.112410   3.9989   77.64 -0.2662  0.0250  0.2912  1169.5600  0.147182 -401.934592 -401.925781 -401.924837 -401.968431  32.510 -1792.348309 -1802.817669 -1812.893581 -1670.705062
76061    gdb_76062               OC1C(C#N)C11CCN1       2.70395    1.278280    1.120060   4.2669   74.33 -0.2322  0.0251  0.2573  1141.2585  0.135831 -417.973707 -417.965032 -417.964088 -418.007327  31.873 -1668.289152 -1677.954673 -1687.437589 -1552.885855
76062    gdb_76063               OC1C(C#N)C11CCO1       2.64143    1.323340    1.130190   2.7975   70.48 -0.2499  0.0219  0.2718  1114.5633  0.123262 -437.854666 -437.846130 -437.845186 -437.888256  30.916 -1605.860792 -1614.724984 -1623.614904 -1497.176233
76063    gdb_76064               OC1C(C#N)C11COC1       2.65642    1.283140    1.108770   4.1009   70.08 -0.2599  0.0156  0.2755  1125.5284  0.123420 -437.848488 -437.839959 -437.839015 -437.882127  30.644 -1601.984041 -1610.852626 -1619.742546 -1493.330230
76064    gdb_76065              CC(=O)C1C(O)C1C#C       2.21759    1.413240    1.194750   3.3864   76.47 -0.2393 -0.0308  0.2085  1134.4644  0.132650 -421.798109 -421.788802 -421.787858 -421.832331  34.334 -1718.974937 -1728.244500 -1737.727416 -1604.309590
76065    gdb_76066              CC(=O)C1C(O)C1C#N       2.24611    1.419440    1.201430   6.0418   71.01 -0.2652 -0.0479  0.2173  1109.2378  0.122372 -437.903953 -437.895022 -437.894078 -437.938027  32.176 -1636.788828 -1645.405154 -1654.295074 -1528.407984
76066    gdb_76067              CC1C(C#C)C1C(C)=O       2.15989    1.357130    1.138660   2.7346   83.63 -0.2368 -0.0167  0.2201  1209.2030  0.155866 -385.869994 -385.859990 -385.859046 -385.905070  36.390 -1900.416654 -1911.026576 -1921.695484 -1773.172262
76067    gdb_76068              CC1C(C#C)C1C(N)=O       2.26933    1.354440    1.112680   3.2936   79.35 -0.2392  0.0133  0.2525  1169.5073  0.146050 -401.940747 -401.931220 -401.930275 -401.975076  35.610 -1796.210627 -1806.230691 -1816.305975 -1674.874859
76068    gdb_76069              CC1C(C#C)N1C(C)=O       2.05699    1.569230    1.142450   2.9444   79.66 -0.2452  0.0041  0.2493  1146.1318  0.144132 -401.922718 -401.912845 -401.911900 -401.957544  35.474 -1784.897267 -1794.700213 -1804.775497 -1663.873371
76069    gdb_76070              CC1C(C#C)N1C(N)=O       2.10463    1.602400    1.178980   3.0638   75.53 -0.2438  0.0173  0.2611  1102.0970  0.133614 -417.987765 -417.978052 -417.977108 -418.022329  35.284 -1677.110674 -1686.124841 -1695.607757 -1562.299745
76070    gdb_76071              CC1C(C#N)C1C(C)=O       2.22665    1.354810    1.139190   6.0360   78.07 -0.2560 -0.0328  0.2233  1183.4807  0.145620 -401.976976 -401.967354 -401.966410 -402.011827  34.270 -1818.944651 -1828.905101 -1838.981013 -1697.936443
76071    gdb_76072              CC1C(C#N)C1C(N)=O       2.28184    1.388350    1.130550   2.1489   73.63 -0.2552 -0.0025  0.2526  1133.5018  0.135709 -418.047859 -418.038644 -418.037700 -418.082163  33.575 -1714.820200 -1724.146866 -1733.629782 -1599.846118
76072    gdb_76073              CC1C(C#N)N1C(C)=O       2.07663    1.593310    1.156700   2.9677   74.28 -0.2625 -0.0142  0.2483  1114.8707  0.133707 -418.027139 -418.017609 -418.016664 -418.061792  33.456 -1701.818213 -1710.947214 -1720.429503 -1587.063132
76073    gdb_76074              CC1C(C#N)N1C(N)=O       2.13079    1.617100    1.190620   2.9305   70.33 -0.2636 -0.0038  0.2598  1073.5501  0.123141 -434.092670 -434.083250 -434.082305 -434.127164  33.300 -1594.335334 -1602.644181 -1611.533473 -1485.857853
76074    gdb_76075              CN1C(C#C)C1C(C)=O       2.24995    1.382460    1.165120   1.7043   80.83 -0.2286 -0.0282  0.2005  1169.3016  0.143800 -401.897982 -401.888078 -401.887134 -401.932973  35.582 -1769.375205 -1779.158697 -1789.234609 -1648.454848
76075    gdb_76076              CN1C(C#C)C1C(N)=O       2.28715    1.396610    1.179660   2.8828   77.00 -0.2255  0.0046  0.2301  1130.5887  0.133545 -417.968597 -417.958843 -417.957899 -418.003323  35.272 -1665.082581 -1674.071020 -1683.553936 -1550.373309
76076    gdb_76077              CN1C(C#N)C1C(C)=O       2.30472    1.385950    1.168160   4.8174   75.31 -0.2486 -0.0459  0.2028  1143.5099  0.133470 -418.002923 -417.993385 -417.992441 -418.037710  33.538 -1686.622455 -1695.746436 -1705.229352 -1571.951461
76077    gdb_76078              CN1C(C#N)C1C(N)=O       2.20135    1.578920    1.174960   2.0245   69.83 -0.2578 -0.0102  0.2476  1072.7811  0.123396 -434.072511 -434.063310 -434.062366 -434.107363  32.851 -1581.685380 -1590.131651 -1599.021571 -1473.432548
76078    gdb_76079              NC(=O)C1C(O)C1C#C       2.22855    1.383930    1.225970   3.7125   71.58 -0.2403  0.0125  0.2528  1095.6059  0.122539 -437.864828 -437.855614 -437.854670 -437.899113  34.071 -1612.237538 -1620.676279 -1629.566199 -1503.989098
76079    gdb_76080              NC(=O)C1C(O)C1C#N       2.23781    1.397010    1.226250   4.4852   66.64 -0.2535 -0.0030  0.2504  1073.5136  0.112143 -453.970585 -453.961697 -453.960753 -454.004664  32.178 -1529.996836 -1537.750965 -1546.047889 -1427.996503
76080    gdb_76081      [NH3+]C1C(C#C)C1C([O-])=O       2.20793    1.430040    1.236310   6.3144   71.70 -0.2490  0.0092  0.2582  1084.9201  0.123840 -437.869552 -437.860929 -437.859984 -437.902950  32.322 -1615.201891 -1624.011490 -1632.900782 -1506.396850
76081    gdb_76082              NC1C(C#N)C1C(N)=O       2.25708    1.410330    1.189330   7.1449   71.44 -0.2371 -0.0017  0.2354  1103.2309  0.124791 -434.092647 -434.083580 -434.082636 -434.126527  33.208 -1594.320901 -1602.851259 -1611.741179 -1485.458130
76082    gdb_76083      [NH3+]C1C(C#N)C1C([O-])=O       2.25821    1.421490    1.240770   7.3182   66.58 -0.2666 -0.0102  0.2564  1062.0152  0.113482 -453.974170 -453.965898 -453.964954 -454.007392  30.291 -1532.246456 -1540.387130 -1548.684054 -1429.708348
76083    gdb_76084               CC1C(C#C)C1C1CC1       2.26998    1.230890    0.989540   0.7823   89.75 -0.2350  0.0502  0.2852  1317.2594  0.180811 -349.898166 -349.888464 -349.887520 -349.933075  36.477 -2054.428070 -2067.005233 -2078.860133 -1913.963946
76084    gdb_76085               CC1C(C#C)C1C1CO1       1.97698    1.676860    1.248350   1.8868   81.47 -0.2392  0.0491  0.2883  1110.8371  0.157345 -385.817500 -385.808314 -385.807369 -385.851272  34.410 -1867.476197 -1878.599421 -1889.267702 -1739.413532
76085    gdb_76086               CC1C(C#C)C1N1CC1       2.05358    1.526060    1.178190   0.3534   86.22 -0.2108  0.0439  0.2546  1165.8820  0.169223 -365.925347 -365.915884 -365.914940 -365.959702  35.478 -1922.880221 -1934.718179 -1945.980083 -1788.445831
76086    gdb_76087               CC1C(C#C)N1C1CC1       2.32109    1.315000    1.041290   1.0456   86.81 -0.2237  0.0357  0.2594  1250.7637  0.168680 -365.932865 -365.923378 -365.922433 -365.967379  35.675 -1927.597834 -1939.420731 -1950.682008 -1793.263217
76087    gdb_76088               CC1C(C#N)C1C1CC1       2.29467    1.243490    0.997670   4.1116   84.32 -0.2655  0.0322  0.2977  1286.6275  0.170705 -366.007152 -365.997860 -365.996916 -366.041825  34.262 -1974.213595 -1986.158856 -1997.420760 -1839.978752
76088    gdb_76089               CC1C(C#N)C1C1CN1       2.03993    1.585030    1.207790   4.4813   79.66 -0.2452  0.0200  0.2653  1126.0002  0.159899 -382.044373 -382.035386 -382.034442 -382.078252  33.078 -1848.965936 -1860.213407 -1870.882315 -1720.610225
76089    gdb_76090               CC1C(C#N)C1C1CO1       2.00800    1.700540    1.267100   5.0218   76.15 -0.2738  0.0310  0.3048  1079.8279  0.147097 -401.926242 -401.917397 -401.916453 -401.959967  32.276 -1787.108609 -1797.556634 -1807.632546 -1665.393826
76090    gdb_76091               CC1C(C#N)C1N1CC1       2.29248    1.360210    1.062010   4.9459   81.66 -0.2496  0.0363  0.2859  1212.3499  0.158770 -382.040974 -382.031878 -382.030933 -382.075291  33.223 -1846.833033 -1858.012106 -1868.680386 -1718.752171
76091    gdb_76092               CC1C(C#N)N1C1CC1       2.35010    1.325470    1.050120   3.1525   81.40 -0.2479  0.0156  0.2635  1221.4936  0.158453 -382.039904 -382.030790 -382.029845 -382.074252  33.542 -1846.161598 -1857.329376 -1867.997657 -1718.100189
76092    gdb_76093               CN1C(C#C)C1C1CC1       2.42856    1.233910    1.015620   1.2162   86.56 -0.2191  0.0355  0.2546  1273.9436  0.169103 -365.929413 -365.919936 -365.918991 -365.963900  35.483 -1925.431673 -1937.260845 -1948.522122 -1791.080113
76093    gdb_76094               CN1C(C#C)C1C1CN1       2.43762    1.246680    1.016300   0.7304   83.17 -0.2232  0.0305  0.2537  1248.5167  0.157932 -381.968160 -381.958837 -381.957893 -382.002553  34.468 -1801.141593 -1812.178221 -1822.847129 -1673.108421
76094    gdb_76095               CN1C(C#C)C1C1CO1       2.46699    1.243690    1.019920   1.7283   79.26 -0.2295  0.0279  0.2574  1228.6393  0.145051 -401.849653 -401.840409 -401.839465 -401.884081  33.756 -1739.048322 -1749.245971 -1759.321883 -1617.774678
76095    gdb_76096               CN1C(C#N)C1C1CC1       2.44797    1.247790    1.024710   3.1774   81.17 -0.2431  0.0150  0.2581  1243.4673  0.158781 -382.036606 -382.027464 -382.026520 -382.071007  33.405 -1844.092074 -1855.242281 -1865.911189 -1716.063923
76096    gdb_76097               CN1C(C#N)C1C1CN1       2.47266    1.253420    1.024410   3.9541   77.84 -0.2442  0.0095  0.2537  1219.7790  0.147604 -398.074132 -398.065167 -398.064223 -398.108348  32.403 -1719.035805 -1729.407901 -1739.483813 -1597.268939
76097    gdb_76098               CN1C(C#N)C1C1CO1       2.50131    1.252520    1.029570   3.5069   73.88 -0.2536  0.0068  0.2604  1198.8307  0.134754 -417.955418 -417.946535 -417.945591 -417.989658  31.676 -1656.812640 -1666.347639 -1675.830555 -1541.798398
76098    gdb_76099               NC1C(C#N)C1N1CC1       2.30577    1.393820    1.078670   5.5363   78.06 -0.2356  0.0337  0.2692  1176.1782  0.147891 -398.082446 -398.073474 -398.072530 -398.116634  32.762 -1724.252915 -1734.620619 -1744.696531 -1602.468478
76099    gdb_76100               OC1C(C#C)C1C1CC1       2.42522    1.240760    1.013980   1.0420   82.61 -0.2382  0.0382  0.2764  1254.6808  0.157143 -385.821558 -385.812152 -385.811208 -385.856230  35.118 -1870.022628 -1881.007801 -1891.676709 -1742.524722
76100    gdb_76101               OC1C(C#C)C1C1CO1       2.52689    1.268040    1.147750   2.2231   73.91 -0.2532  0.0265  0.2797  1140.0970  0.133490 -421.741393 -421.732405 -421.731461 -421.775577  33.143 -1683.385136 -1692.854875 -1702.337791 -1568.695944
76101    gdb_76102               OC1C(C#C)C1N1CC1       2.29674    1.420460    1.092050   2.9259   79.50 -0.2249  0.0502  0.2750  1168.3505  0.145691 -401.855195 -401.846244 -401.845300 -401.889180  33.722 -1742.525977 -1752.907486 -1762.983398 -1620.974346
76102    gdb_76103               OC1C(C#N)C1C1CC1       2.39881    1.262560    1.016380   3.7815   77.52 -0.2632  0.0264  0.2896  1229.8553  0.147098 -401.929206 -401.920259 -401.919315 -401.963524  32.912 -1788.968546 -1799.352565 -1809.428477 -1667.625875
76103    gdb_76104               OC1C(C#N)C1C1CN1       2.43723    1.263820    1.018950   5.1889   74.21 -0.2465  0.0211  0.2676  1205.3614  0.135934 -417.967194 -417.958414 -417.957470 -418.001339  31.914 -1664.202186 -1673.801819 -1683.284735 -1549.128331
76104    gdb_76105               OC1C(C#N)C1C1CO1       2.47311    1.259580    1.023690   4.6853   70.35 -0.2729  0.0194  0.2923  1185.4246  0.123132 -437.849635 -437.840958 -437.840014 -437.883763  31.148 -1602.703794 -1611.479508 -1620.369428 -1494.356835
76105    gdb_76106               OC1C(C#N)C1N1CC1       2.31919    1.437870    1.104350   5.4055   74.29 -0.2515  0.0316  0.2831  1137.7174  0.135521 -417.963790 -417.955244 -417.954299 -417.997574  31.491 -1662.066146 -1671.812615 -1681.294904 -1546.765759
76106    gdb_76107               CC12CC1C(C#C)C2O       3.05963    1.323070    1.117860   1.4464   81.44 -0.2518  0.0375  0.2893  1149.6066  0.157164 -385.831304 -385.822067 -385.821123 -385.864859  35.191 -1876.138331 -1887.229552 -1897.898460 -1747.939497
76107    gdb_76108               CC12CC1C(C#N)C2O       3.16169    1.295560    1.110020   4.2100   76.47 -0.2708  0.0233  0.2941  1134.9286  0.146972 -401.938369 -401.929536 -401.928592 -401.971706  33.049 -1794.718411 -1805.173966 -1815.249878 -1672.760154
76108    gdb_76109               CC12CN1C(C#C)C2O       3.05679    1.371840    1.139270   0.8658   78.02 -0.2405  0.0215  0.2620  1115.5922  0.145522 -401.869019 -401.859945 -401.859001 -401.902398  34.313 -1751.200661 -1761.504987 -1771.580899 -1629.268760
76109    gdb_76110               CC12CN1C(C#N)C2N       2.98720    1.375830    1.134990   3.2160   76.36 -0.2432  0.0089  0.2521  1113.0152  0.147977 -398.095943 -398.087116 -398.086172 -398.129158  33.137 -1732.722404 -1743.181096 -1753.257008 -1610.327401
76110    gdb_76111               CC12CN1C(C#N)C2O       3.13540    1.354050    1.138870   4.0373   73.08 -0.2535  0.0060  0.2595  1096.7924  0.135072 -417.974082 -417.965354 -417.964410 -418.007304  32.309 -1668.524468 -1678.156731 -1687.639647 -1552.871422
76111    gdb_76112               CC12NC1C(C#C)C2O       3.24704    1.288430    1.111300   2.9776   78.45 -0.2349  0.0472  0.2821  1141.6242  0.146203 -401.871991 -401.863131 -401.862187 -401.905184  33.999 -1753.065618 -1763.504230 -1773.580142 -1631.017000
76112    gdb_76113               CC12NC1C(C#N)C2N       3.16089    1.305200    1.112120   4.9234   76.87 -0.2401  0.0290  0.2691  1131.7469  0.148490 -398.100384 -398.091660 -398.090715 -398.133527  32.991 -1735.509171 -1746.032497 -1756.107782 -1613.068988
76113    gdb_76114               CC12NC1C(C#N)C2O       3.24747    1.302100    1.119210   6.0559   73.06 -0.2551  0.0269  0.2820  1112.3902  0.136036 -417.980412 -417.971953 -417.971008 -418.013396  31.808 -1672.496600 -1682.297663 -1691.779952 -1556.694207
76114    gdb_76115               CC12OC1C(C#C)C2O       3.27421    1.312940    1.125130   2.0836   74.61 -0.2454  0.0398  0.2852  1116.4835  0.133169 -421.756459 -421.747590 -421.746646 -421.789770  33.460 -1692.839187 -1702.383599 -1711.866515 -1577.602179
76115    gdb_76116               CC12OC1C(C#N)C2N       3.20535    1.323300    1.123420   4.5906   73.10 -0.2481  0.0218  0.2699  1108.8855  0.135471 -417.984866 -417.976162 -417.975218 -418.018090  32.398 -1675.291525 -1684.938849 -1694.421765 -1559.639734
76116    gdb_76117               CC12OC1C(C#N)C2O       3.27827    1.324630    1.131390   5.3192   69.32 -0.2705  0.0188  0.2893  1088.9322  0.123004 -437.863655 -437.855200 -437.854255 -437.896738  31.257 -1611.501470 -1620.416491 -1629.305783 -1502.498764
76117    gdb_76118               CC1C(C#C)C2CC12C       2.95511    1.286090    1.082010   0.9495   88.58 -0.2482  0.0500  0.2983  1212.2545  0.180631 -349.903157 -349.893677 -349.892733 -349.936829  36.531 -2057.559968 -2070.276438 -2082.131338 -1916.319615
76118    gdb_76119               CC1C(C#C)C2CC12O       2.96075    1.308080    1.093540   1.1687   80.86 -0.2503  0.0492  0.2995  1156.2498  0.156949 -385.825800 -385.816595 -385.815651 -385.859204  35.425 -1872.684521 -1883.795823 -1894.464731 -1744.390934
76119    gdb_76120               CC1C(C#C)C2NC12C       3.07482    1.280530    1.085400   2.2626   85.62 -0.2253  0.0516  0.2769  1194.1324  0.169226 -365.942663 -365.933347 -365.932403 -365.976190  35.727 -1933.746167 -1945.676368 -1956.938272 -1798.792199
76120    gdb_76121               CC1C(C#C)C2OC12C       3.13146    1.294510    1.095820   2.0937   81.71 -0.2447  0.0455  0.2901  1170.9154  0.156310 -385.829166 -385.819895 -385.818951 -385.862749  35.077 -1874.796717 -1885.866603 -1896.535511 -1746.615453
76121    gdb_76122               CC1C(C#C)N2CC12C       2.94182    1.344140    1.110120   1.7991   85.01 -0.2302  0.0330  0.2631  1172.9460  0.168952 -365.942202 -365.932856 -365.931912 -365.975747  35.677 -1933.456885 -1945.368261 -1956.630165 -1798.514213
76122    gdb_76123               CC1C(C#N)C2CC12C       2.95930    1.298710    1.090300   4.3817   83.10 -0.2687  0.0306  0.2992  1182.4969  0.170464 -366.012340 -366.003237 -366.002292 -366.045840  34.384 -1977.469112 -1989.532972 -2000.794249 -1842.498201
76123    gdb_76124               CC1C(C#N)C2CC12O       2.96368    1.322780    1.103040   3.6503   75.56 -0.2680  0.0299  0.2979  1126.1833  0.146733 -401.934709 -401.925864 -401.924920 -401.967968  33.291 -1792.421728 -1802.869753 -1812.945665 -1670.414525
76124    gdb_76125               CC1C(C#N)C2NC12C       3.07253    1.296560    1.094560   5.6675   80.13 -0.2423  0.0318  0.2741  1163.3453  0.159028 -382.051822 -382.042877 -382.041933 -382.085180  33.598 -1853.640251 -1864.914077 -1875.582985 -1724.957608
76125    gdb_76126               CC1C(C#N)C2OC12C       3.13187    1.309630    1.104600   5.3153   76.30 -0.2683  0.0247  0.2930  1140.8400  0.146108 -401.937277 -401.928381 -401.927437 -401.970685  32.940 -1794.033171 -1804.449193 -1814.525105 -1672.119467
76126    gdb_76127               CC1C(C#N)N2CC12C       2.94524    1.358790    1.119600   4.2375   79.53 -0.2511  0.0121  0.2632  1143.5083  0.158651 -382.049226 -382.040233 -382.039289 -382.082612  33.615 -1852.011237 -1863.254944 -1873.923852 -1723.346164
76127    gdb_76128               CN1C(C#N)C2CC12C       3.11096    1.351270    1.135680   3.7610   80.12 -0.2278  0.0153  0.2431  1130.4335  0.158332 -382.042303 -382.033289 -382.032345 -382.075678  33.711 -1847.666993 -1858.897521 -1869.566429 -1718.995017
76128    gdb_76129               OC1C(C#C)C2CC12O       3.06679    1.345470    1.130380   1.4415   73.69 -0.2436  0.0352  0.2789  1093.8051  0.133616 -421.753682 -421.744808 -421.743863 -421.786817  33.975 -1691.096594 -1700.637869 -1710.120157 -1575.749145
76129    gdb_76130               OC1C(C#N)C2CC12O       3.15531    1.320950    1.122150   3.2843   68.90 -0.2752  0.0231  0.2983  1079.0235  0.123321 -437.860555 -437.852062 -437.851118 -437.893534  31.872 -1609.556192 -1618.447367 -1627.337287 -1500.488226
76130    gdb_76131             CC(=O)C1C(O)C1(C)C       2.25104    1.294500    1.114570   3.3560   81.20 -0.2371 -0.0237  0.2135  1248.3503  0.179301 -424.246573 -424.236350 -424.235406 -424.281306  38.012 -1999.704893 -2011.953869 -2023.808769 -1858.618280
76131    gdb_76132             CC(=O)C1C(O)C1(C)O       2.27056    1.306140    1.122100   2.1278   73.65 -0.2329 -0.0279  0.2050  1199.5608  0.155290 -460.170578 -460.160532 -460.159588 -460.205199  37.063 -1815.684114 -1826.266426 -1836.935334 -1687.642157
76132    gdb_76133     CC1(C)C([NH3+])C1C([O-])=O       2.21035    1.358490    1.126140   6.4186   76.11 -0.2443  0.0266  0.2709  1197.0741  0.170633 -440.316364 -440.306887 -440.305943 -440.350148  35.899 -1894.895202 -1906.723120 -1917.985024 -1759.590457
76133    gdb_76134             CC1(C)C(O)C1C(N)=O       2.27797    1.322630    1.128500   4.5399   77.25 -0.2311  0.0147  0.2458  1205.6854  0.169083 -440.318127 -440.308038 -440.307093 -440.352639  37.598 -1896.001501 -1907.445382 -1918.706659 -1761.153582
76134    gdb_76135     CC1([NH3+])C(N)C1C([O-])=O       2.23072    1.319920    1.144210  13.9049   75.49 -0.1742 -0.0295  0.1447  1174.6198  0.159181 -456.286637 -456.277070 -456.276126 -456.320739  35.683 -1727.637071 -1738.519332 -1749.188240 -1598.909247
76135    gdb_76136     CC1([NH3+])C(O)C1C([O-])=O       2.27439    1.381140    1.153920  13.9970   70.66 -0.1896 -0.0334  0.1562  1135.6626  0.145981 -476.177957 -476.168787 -476.167843 -476.211846  33.758 -1671.710331 -1681.953161 -1692.029073 -1549.586412
76136    gdb_76137     CC1(O)C([NH3+])C1C([O-])=O       2.25591    1.357400    1.130100   5.2064   69.03 -0.2475  0.0222  0.2697  1149.8350  0.146811 -476.241690 -476.232490 -476.231546 -476.275233  34.803 -1711.703362 -1721.927367 -1732.003279 -1589.362325
76137    gdb_76138             CC1(O)C(O)C1C(N)=O       2.33452    1.311970    1.132600   4.9291   70.30 -0.2362  0.0113  0.2475  1160.6120  0.145395 -476.242578 -476.232874 -476.231930 -476.276612  36.438 -1712.260590 -1722.168330 -1732.244242 -1590.227660
76138    gdb_76139             CC1C(C(C)=O)C1(C)C       2.13203    1.252900    1.094490   2.4951   88.31 -0.2358 -0.0093  0.2265  1316.0273  0.202608 -388.317475 -388.306667 -388.305723 -388.352780  39.999 -2180.529769 -2194.189385 -2207.230277 -2026.687153
76139    gdb_76140             CC1C(C(C)=O)C1(C)O       2.15493    1.262170    1.103880   1.8801   80.86 -0.2378 -0.0129  0.2250  1266.7223  0.178729 -424.242569 -424.231974 -424.231030 -424.277730  38.971 -1997.192347 -2009.207889 -2021.062789 -1856.374307
76140    gdb_76141             CC1C(C(N)=O)C1(C)C       2.16383    1.269270    1.110050   3.1672   84.52 -0.2410  0.0285  0.2695  1274.6595  0.192216 -404.388143 -404.377411 -404.376466 -404.423313  39.733 -2076.270404 -2089.088530 -2101.535799 -1928.720448
76141    gdb_76142             CC1C(C(N)=O)C1(C)O       2.21901    1.257030    1.116940   2.8202   77.47 -0.2422  0.0250  0.2672  1228.6090  0.168790 -440.314201 -440.303961 -440.303017 -440.348757  38.395 -1893.537900 -1904.887028 -1916.148932 -1758.717592
76142    gdb_76143     CC1C(C([O-])=O)C1(C)[NH3+]       2.16601    1.278850    1.137510  14.6247   79.44 -0.1680 -0.0288  0.1392  1214.9007  0.169611 -440.237448 -440.227524 -440.226580 -440.272023  36.666 -1845.374702 -1856.922123 -1868.184027 -1710.566316
76143    gdb_76144             CC1N(C(C)=O)C1(C)C       2.12723    1.390450    1.116380   3.4236   84.35 -0.2355  0.0198  0.2552  1253.3971  0.190615 -404.371741 -404.360863 -404.359919 -404.407380  39.312 -2065.978001 -2078.704511 -2091.152407 -1918.722347
76144    gdb_76145             CC1N(C(N)=O)C1(C)C       2.18849    1.408680    1.150420   3.1835   80.25 -0.2367  0.0458  0.2825  1206.8829  0.180509 -420.437605 -420.427178 -420.426234 -420.472464  38.645 -1958.704083 -1970.824419 -1982.679319 -1817.336345
76145    gdb_76146             CN1C(C(C)=O)C1(C)C       2.24941    1.265170    1.118030   1.7284   85.63 -0.2211 -0.0204  0.2007  1277.2363  0.190471 -404.349396 -404.338673 -404.337729 -404.384609  39.323 -2051.956313 -2064.780086 -2077.227982 -1904.433339
76146    gdb_76147             CN1C(C(N)=O)C1(C)C       2.30037    1.268740    1.137830   2.5894   81.63 -0.2177  0.0162  0.2339  1237.3734  0.180015 -420.420565 -420.409852 -420.408908 -420.455798  39.108 -1948.011329 -1959.952198 -1971.807098 -1806.878280
76147    gdb_76148             CC1(C)C(N)C1(N)C#N       2.08071    1.455980    1.191330   4.7404   81.04 -0.2253  0.0301  0.2553  1167.5993  0.169696 -399.322398 -399.311862 -399.310918 -399.357149  38.733 -1874.482335 -1885.645720 -1896.907624 -1739.680224
76148    gdb_76149             CC1(C)C(N)C1(O)C#N       2.10527    1.480540    1.190710   6.0143   77.21 -0.2459  0.0251  0.2709  1145.9904  0.157434 -419.204670 -419.194658 -419.193713 -419.238810  37.275 -1812.877894 -1823.481541 -1834.149821 -1684.429939
76149    gdb_76150             CC1(C)C(O)C1(C)C#C       2.07186    1.419000    1.173780   0.6824   86.26 -0.2265  0.0535  0.2800  1203.5409  0.178169 -387.050008 -387.039196 -387.038252 -387.084709  40.587 -2013.034439 -2024.914440 -2036.769340 -1872.183769
76150    gdb_76151             CC1(C)C(O)C1(C)C#N       2.06787    1.435790    1.186330   3.4577   80.67 -0.2579  0.0360  0.2938  1174.5358  0.168091 -403.159376 -403.148959 -403.148014 -403.193893  38.339 -1933.059672 -1944.298358 -1955.559635 -1798.470914
76151    gdb_76152             CC1(C)C(O)C1(N)C#N       2.09562    1.461050    1.188540   4.3145   77.07 -0.2423  0.0267  0.2690  1148.2107  0.157144 -419.201251 -419.191012 -419.190068 -419.235604  37.866 -1810.732440 -1821.193643 -1831.862551 -1682.418145
76152    gdb_76153             CC1(C)C(O)C1(O)C#C       2.11668    1.461190    1.181750   1.5972   79.42 -0.2305  0.0200  0.2505  1156.1424  0.154732 -422.973864 -422.963490 -422.962546 -423.008238  38.924 -1828.920161 -1839.297277 -1849.966185 -1700.979234
76153    gdb_76154             CC1(C)C(O)C1(O)C#N       2.11063    1.473420    1.193070   2.4565   73.88 -0.2551  0.0000  0.2551  1129.1420  0.144413 -439.079416 -439.069370 -439.068426 -439.113688  36.854 -1746.550820 -1756.244579 -1766.320491 -1624.923260
76154    gdb_76155             CC1(N)C(N)C1(C)C#N       2.06861    1.448820    1.201220   4.7042   80.81 -0.2344  0.0357  0.2702  1166.0116  0.169677 -399.323855 -399.313363 -399.312418 -399.358339  38.915 -1875.396615 -1886.587611 -1897.848887 -1740.426959
76155    gdb_76156             CC1(N)C(N)C1(N)C#N       2.10714    1.471130    1.205590   5.2029   77.64 -0.2296  0.0230  0.2525  1138.6107  0.158464 -415.364860 -415.354367 -415.353423 -415.399546  38.532 -1752.523450 -1762.824638 -1773.493546 -1624.057925
76156    gdb_76157             CC1(N)C(N)C1(O)C#N       2.14461    1.483920    1.202200   6.5864   73.99 -0.2396  0.0306  0.2702  1120.6750  0.146474 -435.248817 -435.238991 -435.238047 -435.282675  36.885 -1691.976362 -1701.807546 -1711.883458 -1569.728824
76157    gdb_76158             CC1(N)C(O)C1(C)C#N       2.09317    1.450260    1.201470   3.6213   77.28 -0.2375  0.0305  0.2681  1145.4758  0.156950 -419.202409 -419.192065 -419.191121 -419.236825  38.074 -1811.459096 -1821.854410 -1832.523318 -1683.184333
76158    gdb_76159             CC1(N)C(O)C1(N)C#N       2.12951    1.469950    1.207800   4.1745   74.09 -0.2323  0.0140  0.2462  1118.6941  0.145533 -435.241470 -435.231027 -435.230083 -435.276294  37.832 -1687.366053 -1696.810064 -1706.885976 -1565.724689
76159    gdb_76160             CC1(N)C(O)C1(O)C#N       2.15442    1.477780    1.204910   3.3124   70.66 -0.2464  0.0059  0.2522  1103.0888  0.133495 -455.124050 -455.114205 -455.113261 -455.157999  36.446 -1625.954885 -1634.885593 -1644.368509 -1510.502014
76160    gdb_76161             CC1(O)C(N)C1(C)C#N       2.09350    1.450440    1.205870   4.2681   77.20 -0.2502  0.0342  0.2844  1147.4858  0.156900 -419.206462 -419.196088 -419.195144 -419.240935  38.111 -1814.002390 -1824.378879 -1835.047787 -1685.763395
76161    gdb_76162             CC1(O)C(N)C1(N)C#N       2.12850    1.469860    1.210410   4.3711   73.98 -0.2254  0.0272  0.2526  1121.1189  0.145900 -435.247783 -435.237513 -435.236568 -435.282275  37.604 -1691.327518 -1700.880087 -1710.955372 -1569.477820
76162    gdb_76163             CC1(O)C(N)C1(O)C#N       2.15005    1.494430    1.210580   5.3799   70.27 -0.2436  0.0211  0.2647  1099.6373  0.133631 -455.129461 -455.119715 -455.118771 -455.163334  36.170 -1629.350336 -1638.343168 -1647.826084 -1513.849775
76163    gdb_76164             CC1(O)C(O)C1(C)C#C       2.10196    1.443610    1.191910   2.8316   79.01 -0.2347  0.0527  0.2874  1157.3694  0.154122 -422.971039 -422.960386 -422.959442 -423.005602  39.613 -1827.147448 -1837.349490 -1848.018398 -1699.325120
76164    gdb_76165             CC1(O)C(O)C1(C)C#N       2.11791    1.446990    1.205440   4.7209   73.79 -0.2588  0.0361  0.2949  1129.2257  0.144153 -439.081895 -439.071720 -439.070776 -439.116164  37.274 -1748.106415 -1757.719225 -1767.795137 -1626.476973
76165    gdb_76166             CC1(O)C(O)C1(N)C#N       2.15810    1.450010    1.212380   3.0487   70.66 -0.2563  0.0225  0.2788  1105.2528  0.132965 -455.126985 -455.116785 -455.115841 -455.161411  37.027 -1627.796624 -1636.504566 -1645.987482 -1512.643075
76166    gdb_76167             CC1(O)C(O)C1(O)C#C       2.16243    1.474060    1.198680   0.6145   72.49 -0.2287  0.0198  0.2485  1111.2138  0.130805 -458.896078 -458.885922 -458.884978 -458.930235  37.889 -1643.775513 -1652.511694 -1661.994610 -1528.813354
76167    gdb_76168             CC1(O)C(O)C1(O)C#N       2.15441    1.486720    1.211340   3.0614   67.04 -0.2599 -0.0034  0.2564  1083.7789  0.120482 -475.003206 -474.993415 -474.992471 -475.037262  35.755 -1562.395126 -1570.471167 -1579.361087 -1453.746963
76168    gdb_76169             CC1C(C)(C)C1(C)C#C       1.98844    1.396230    1.166820   0.9497   93.56 -0.2312  0.0579  0.2891  1259.6296  0.201600 -351.124815 -351.113622 -351.112678 -351.159955  41.949 -2196.309738 -2209.728390 -2222.769282 -2042.619606
76169    gdb_76170             CC1C(C)(C)C1(C)C#N       1.98294    1.413710    1.179130   4.4111   87.74 -0.2683  0.0405  0.3088  1230.4503  0.191514 -367.234589 -367.223766 -367.222822 -367.269590  39.733 -2116.589740 -2129.351390 -2141.799286 -1969.189758
76170    gdb_76171             CC1C(C)(C)C1(N)C#N       2.03043    1.427510    1.183190   3.3641   84.60 -0.2626  0.0334  0.2960  1203.2606  0.180641 -383.281675 -383.271050 -383.270106 -383.316401  39.233 -1997.532457 -2009.529174 -2021.384074 -1856.337284
76171    gdb_76172             CC1C(C)(C)C1(O)C#C       2.05646    1.420970    1.180950   1.0841   86.71 -0.2323  0.0357  0.2680  1210.3955  0.177822 -387.050623 -387.039703 -387.038759 -387.085530  40.703 -2013.420357 -2025.232587 -2037.087487 -1872.698954
76172    gdb_76173             CC1C(C)(C)C1(O)C#N       2.05132    1.436670    1.191380   3.8402   80.96 -0.2672  0.0172  0.2844  1182.4897  0.167716 -403.157960 -403.147454 -403.146510 -403.192638  38.483 -1932.171120 -1943.353957 -1954.615861 -1797.683391
76173    gdb_76174             CC1C(C)(N)C1(N)C#N       2.06342    1.441320    1.195980   4.9697   81.24 -0.2262  0.0311  0.2573  1173.5670  0.169847 -399.324309 -399.313861 -399.312917 -399.358890  38.634 -1875.681504 -1886.900110 -1898.162014 -1740.772717
76174    gdb_76175             CC1C(C)(N)C1(O)C#N       2.09354    1.447670    1.210410   6.1114   77.40 -0.2454  0.0257  0.2710  1150.2805  0.157434 -419.206877 -419.196890 -419.195946 -419.240994  37.210 -1814.262806 -1824.882141 -1835.551049 -1685.800418
76175    gdb_76176             CC1C(C)(O)C1(C)C#C       2.05568    1.417300    1.184610   1.7141   86.29 -0.2348  0.0515  0.2863  1206.9224  0.177874 -387.053059 -387.042147 -387.041203 -387.087870  40.785 -2014.948969 -2026.766219 -2038.621119 -1874.167325
76176    gdb_76177             CC1C(C)(O)C1(C)C#N       2.04900    1.435390    1.197350   4.6102   80.65 -0.2684  0.0344  0.3028  1177.9880  0.167775 -403.162219 -403.151683 -403.150739 -403.196870  38.559 -1934.843680 -1946.007693 -1957.269597 -1800.339009
76177    gdb_76178             CC1C(C)(O)C1(N)C#N       2.07869    1.438650    1.203580   2.9738   77.47 -0.2486  0.0200  0.2686  1153.9752  0.157573 -419.210754 -419.200722 -419.199777 -419.244963  37.261 -1816.695658 -1827.286755 -1837.955036 -1688.291002
76178    gdb_76179             CC1C(C)(O)C1(O)C#C       2.10766    1.434610    1.199160   2.0900   79.16 -0.2377  0.0246  0.2623  1161.3284  0.154356 -422.978588 -422.968072 -422.967127 -423.013227  39.192 -1831.884514 -1842.172524 -1852.840804 -1704.109876
76179    gdb_76180             CC1C(C)(O)C1(O)C#N       2.10389    1.449730    1.208940   3.5249   73.67 -0.2611  0.0051  0.2662  1133.9143  0.144117 -439.084903 -439.074781 -439.073837 -439.119293  37.043 -1749.993962 -1759.640030 -1769.715942 -1628.440448
76180    gdb_76181             CN1C(C)(C)C1(C)C#C       2.06898    1.427070    1.187760   1.5755   90.28 -0.2195  0.0474  0.2669  1223.5630  0.189321 -367.157691 -367.146552 -367.145608 -367.192913  41.266 -2068.335552 -2080.898910 -2093.346806 -1921.074250
76181    gdb_76182             CN1C(C)(C)C1(C)C#N       2.06041    1.444140    1.199480   4.9198   84.53 -0.2403  0.0290  0.2693  1195.5782  0.179116 -383.266259 -383.255457 -383.254513 -383.301367  39.159 -1987.858778 -1999.744426 -2011.599326 -1846.903314
76182    gdb_76183             CC1(C)C(O)C1(C)C=O       1.96575    1.475090    1.242110   2.1539   80.93 -0.2419 -0.0206  0.2213  1172.2565  0.178613 -424.231068 -424.220500 -424.219555 -424.265650  39.102 -1989.975366 -2002.007851 -2013.862124 -1848.793999
76183    gdb_76184             CC1(C)C(O)C1(O)C=O       2.02820    1.512120    1.233300   2.5574   73.98 -0.2397 -0.0239  0.2158  1128.3666  0.154998 -460.156729 -460.146530 -460.145585 -460.191082  37.661 -1806.993742 -1817.480045 -1828.148325 -1678.783613
76184    gdb_76185             CC1(O)C(O)C1(C)C=O       2.01880    1.531870    1.275040   3.3784   74.13 -0.2411 -0.0325  0.2086  1112.0282  0.155311 -460.162381 -460.152435 -460.151491 -460.196306  37.226 -1810.540423 -1821.185485 -1831.854393 -1682.061720
76185    gdb_76186             CC1(O)C(O)C1(O)C=O       2.19705    1.429260    1.171840   2.0797   67.52 -0.2462 -0.0349  0.2114  1115.2995  0.131764 -496.086187 -496.076537 -496.075593 -496.120081  35.826 -1626.394769 -1635.447841 -1644.930757 -1511.011552
76186    gdb_76187             CC1C(C)(C)C1(C)C=O       2.00605    1.329910    1.123530   3.2943   88.02 -0.2400 -0.0119  0.2281  1277.9244  0.202116 -388.305247 -388.294170 -388.293226 -388.340873  40.448 -2172.856589 -2186.347405 -2199.388297 -2019.215403
76187    gdb_76188             CC1C(C)(C)C1(O)C=O       2.08184    1.371360    1.146080   2.5799   82.10 -0.2403 -0.0286  0.2117  1222.0161  0.178805 -424.236761 -424.226265 -424.225320 -424.271598  38.741 -1993.547775 -2005.625441 -2017.479713 -1852.526422
76188    gdb_76189             CC1C(C)(O)C1(C)C=O       2.07690    1.353010    1.135660   4.1058   81.01 -0.2422 -0.0155  0.2268  1225.2960  0.178246 -424.233206 -424.222404 -424.221459 -424.268437  39.318 -1991.316980 -2003.202628 -2015.056901 -1850.542866
76189    gdb_76190             CC1C(C)(O)C1(O)C=O       2.13699    1.396300    1.164430   1.6665   74.96 -0.2441 -0.0365  0.2076  1169.4723  0.155293 -460.165442 -460.155422 -460.154478 -460.199828  37.098 -1812.461228 -1823.059855 -1833.728763 -1684.271807
76190    gdb_76191             CN1C(C)(C)C1(C)C=O       2.09392    1.360800    1.149750   3.2038   84.46 -0.2275 -0.0208  0.2067  1237.7446  0.189780 -404.339301 -404.328227 -404.327283 -404.375149  39.878 -2045.621609 -2058.225127 -2070.673023 -1898.497104
76191    gdb_76192              CC1(C)C(O)C11CCC1       2.18494    1.395840    1.169020   1.3257   86.38 -0.2377  0.0690  0.3068  1229.4965  0.203721 -388.269362 -388.259175 -388.258231 -388.303952  38.433 -2150.338429 -2164.387728 -2177.428620 -1996.047143
76192    gdb_76193              CC1(C)C(O)C11CCO1       2.17756    1.465940    1.211760   1.4334   79.21 -0.2192  0.0640  0.2832  1170.4672  0.180024 -424.191085 -424.181161 -424.180217 -424.225430  36.783 -1964.885674 -1977.322275 -1989.177175 -1823.555587
76193    gdb_76194              CC1(C)C(O)C11COC1       2.19279    1.405990    1.174910   3.1590   78.81 -0.2374  0.0643  0.3018  1185.2078  0.180362 -424.186336 -424.176564 -424.175620 -424.220464  36.408 -1961.905633 -1974.437616 -1986.292516 -1820.439377
76194    gdb_76195              CC1(O)C(O)C11CCC1       2.20424    1.421540    1.182680   1.9977   79.33 -0.2266  0.0669  0.2935  1181.7298  0.180067 -424.193726 -424.183809 -424.182865 -424.228204  37.280 -1966.542925 -1978.983918 -1990.838818 -1825.296297
76195    gdb_76196              CC1(O)C(O)C11CCO1       2.21530    1.471680    1.222460   2.5728   72.28 -0.2213  0.0579  0.2792  1127.8117  0.156142 -460.110313 -460.100660 -460.099716 -460.144449  35.677 -1777.867284 -1788.696207 -1799.365115 -1649.520986
76196    gdb_76197              CC1(O)C(O)C11COC1       2.22245    1.425850    1.186480   4.0435   71.84 -0.2377  0.0585  0.2963  1138.5394  0.156550 -460.110131 -460.100581 -460.099637 -460.144133  35.331 -1777.753077 -1788.646634 -1799.315542 -1649.322693
76197    gdb_76198              CC1C(C)(C)C11CCC1       2.09543    1.381580    1.158620   0.0542   93.57 -0.2411  0.0831  0.3242  1283.1444  0.227398 -352.345422 -352.334962 -352.334018 -352.380347  39.629 -2334.399996 -2350.055718 -2364.282602 -2167.203988
76198    gdb_76199              CC1C(C)(C)C11CCO1       2.10388    1.442360    1.198850   1.5664   86.46 -0.2161  0.0785  0.2946  1225.0485  0.203537 -388.268247 -388.258003 -388.257059 -388.302955  38.066 -2149.638756 -2163.652287 -2176.693179 -1995.421517
76199    gdb_76200              CC1C(C)(C)C11COC1       2.11501    1.384520    1.160610   2.0546   85.99 -0.2370  0.0684  0.3054  1240.2819  0.203836 -388.263067 -388.252954 -388.252010 -388.297545  37.737 -2146.388259 -2160.483994 -2173.524886 -1992.026693
76200    gdb_76201              CC1C(C)(O)C11CCC1       2.11982    1.431970    1.194470   1.2309   86.60 -0.2345  0.0696  0.3041  1223.0644  0.203840 -388.272571 -388.262441 -388.261497 -388.307090  38.413 -2152.352105 -2166.437172 -2179.478064 -1998.016266
76201    gdb_76202              CC1C(C)(O)C11CCO1       2.16787    1.473740    1.217070   1.2546   79.46 -0.2194  0.0648  0.2842  1172.2335  0.179843 -424.194829 -424.184848 -424.183904 -424.229291  36.897 -1967.235067 -1979.635900 -1991.490800 -1825.978399
76202    gdb_76203              CC1C(C)(O)C11COC1       2.18431    1.413760    1.176950   3.1277   79.07 -0.2372  0.0603  0.2975  1187.9645  0.180139 -424.189808 -424.179960 -424.179015 -424.224074  36.562 -1964.084345 -1976.568636 -1988.422909 -1822.704685
76203    gdb_76204              CC1(C2(N1C)COC2)C       2.24875    1.387010    1.193700   2.0736   82.90 -0.2252  0.0672  0.2924  1201.9436  0.191644 -404.300636 -404.290614 -404.289669 -404.335016  37.130 -2021.358974 -2034.622631 -2047.069900 -1873.313285
76204    gdb_76205              CC1(CC(C1O)(C)C)C       2.15960    1.332710    1.192080   1.4001   88.26 -0.2443  0.0636  0.3079  1268.9630  0.226097 -389.496989 -389.486111 -389.485167 -389.531569  42.168 -2292.833800 -2308.226596 -2322.453480 -2125.165278
76205    gdb_76206              CC1(C)CC(C)(O)C1O       2.25700    1.355930    1.225590   2.6022   81.48 -0.2405  0.0595  0.2999  1210.1014  0.202321 -425.430372 -425.419724 -425.418780 -425.464769  40.987 -2114.697800 -2128.457190 -2141.498082 -1960.029382
76206    gdb_76207            CC1(C(C(O1)(C)C)O)C       2.13927    1.446640    1.232350   0.4475   81.35 -0.2439  0.0568  0.3008  1203.9572  0.201787 -425.432338 -425.421593 -425.420649 -425.466981  40.913 -2115.931483 -2129.630004 -2142.670896 -1961.417431
76207    gdb_76208              CC1(O)CC(C)(O)C1O       2.29263    1.349200    1.250230   1.8752   74.88 -0.2456  0.0631  0.3087  1162.7979  0.178268 -461.352086 -461.341582 -461.340638 -461.386250  40.168 -1929.239397 -1941.311416 -1953.166316 -1787.539708
76208    gdb_76209              CC1C(CC1(C)C)(C)C       2.10323    1.311210    1.181760   0.0728   95.46 -0.2673  0.0717  0.3390  1318.2341  0.249550 -353.569017 -353.557961 -353.557016 -353.603694  43.359 -2474.365251 -2491.424083 -2506.836332 -2293.642659
76209    gdb_76210              CC1C(C)(C)CC1(C)O       2.14653    1.315110    1.194490   1.2443   88.50 -0.2493  0.0715  0.3208  1269.7806  0.225665 -389.498661 -389.487753 -389.486809 -389.533223  42.386 -2293.882995 -2309.256965 -2323.483849 -2126.203177
76210    gdb_76211              CC1C(OC1(C)C)(C)C       2.08445    1.423510    1.222180   1.5474   88.39 -0.2359  0.0722  0.3081  1253.1247  0.225293 -389.505744 -389.494775 -389.493831 -389.540560  42.133 -2298.327641 -2313.663334 -2327.890218 -2130.807211
76211    gdb_76212              CC1C(C)(O)CC1(C)O       2.22274    1.337690    1.228550   1.8252   81.82 -0.2464  0.0677  0.3140  1211.2845  0.202135 -425.429869 -425.419279 -425.418335 -425.464046  41.191 -2114.382163 -2128.177948 -2141.218840 -1959.575693
76212    gdb_76213             CC1=CC(=O)C(=O)C1O       2.44508    1.604800    1.000630   4.1968   70.97 -0.2382 -0.0933  0.1449  1121.0970  0.110872 -457.802747 -457.794213 -457.793269 -457.836129  30.827 -1585.552091 -1593.528985 -1601.825909 -1483.474574
76213    gdb_76214             CC1C(C)=CC(=O)C1=O       2.36999    1.561690    0.998630   5.7403   77.74 -0.2271 -0.0864  0.1408  1172.1498  0.134516 -421.881508 -421.872661 -421.871717 -421.915297  32.165 -1771.308560 -1780.866777 -1790.349693 -1656.371501
76214    gdb_76215             CC1C(N)=CC(=O)C1=O       2.40544    1.597310    1.012050   8.0122   76.43 -0.2141 -0.0617  0.1524  1130.6579  0.123786 -437.944339 -437.935476 -437.934532 -437.978044  32.294 -1662.131406 -1670.790403 -1679.680323 -1553.519011
76215    gdb_76216             CN1C(C)=CC(=O)C1=N       2.54989    1.622700    1.004100   5.1237   80.25 -0.2196 -0.0723  0.1473  1149.2859  0.135811 -418.059731 -418.050785 -418.049841 -418.093683  32.097 -1722.269987 -1731.765453 -1741.248369 -1607.075022
76216    gdb_76217             CC1=CC(=O)C(=O)N1C       2.49741    1.641770    1.003020   6.5462   75.02 -0.2339 -0.0850  0.1489  1134.9407  0.123361 -437.949774 -437.941030 -437.940086 -437.983206  31.389 -1665.541918 -1674.275588 -1683.165508 -1556.758213
76217    gdb_76218             NC1=CC(=O)C(=O)C1O       2.49591    1.638510    1.017230   6.1766   69.56 -0.2266 -0.0697  0.1570  1077.8985  0.100737 -473.867101 -473.858920 -473.857976 -473.899902  30.400 -1477.330634 -1484.639858 -1492.343786 -1381.265908
76218    gdb_76219               CC1=CC2CC2(C)C1O       2.56272    1.498970    1.166460   1.3403   84.28 -0.2229  0.0168  0.2396  1157.0042  0.181794 -387.097526 -387.088333 -387.087389 -387.130735  35.700 -2042.852412 -2055.748349 -2067.603249 -1901.065498
76219    gdb_76220               CC1=CC2CC2(O)C1O       2.61504    1.510780    1.168790   1.8058   76.99 -0.2204  0.0118  0.2321  1109.8754  0.157995 -423.018724 -423.009781 -423.008837 -423.051702  34.632 -1857.070215 -1868.345297 -1879.014205 -1728.253285
76220    gdb_76221               CC1=CC2NC2(C)C1O       2.67452    1.491780    1.198460   2.2640   80.64 -0.2275  0.0103  0.2378  1126.6418  0.170865 -403.141552 -403.132715 -403.131771 -403.174468  34.395 -1921.874952 -1934.105102 -1945.367006 -1786.281552
76221    gdb_76222               CC1=CC2OC2(C)C1O       2.72675    1.506770    1.195260   1.9517   76.50 -0.2411 -0.0036  0.2375  1108.3096  0.157932 -423.025299 -423.016459 -423.015514 -423.058296  33.901 -1861.196087 -1872.535802 -1883.204082 -1732.391079
76222    gdb_76223               CC1C(C)=CC2CC12C       2.49198    1.482240    1.149190   0.3021   91.52 -0.2139  0.0290  0.2429  1205.4865  0.205238 -351.171957 -351.162562 -351.161618 -351.205257  36.911 -2225.891767 -2240.438681 -2253.479573 -2071.047019
76223    gdb_76224               CC1C(C)=CC2CC12O       2.53429    1.495910    1.154530   1.3819   84.31 -0.2174  0.0252  0.2426  1158.0008  0.181533 -387.094811 -387.085683 -387.084738 -387.127862  35.824 -2041.148725 -2054.085451 -2065.939723 -1899.262665
76224    gdb_76225               CC1C(C)=CC2NC12C       2.56354    1.488960    1.160660   1.4408   88.03 -0.2189  0.0221  0.2410  1180.7594  0.193805 -367.213618 -367.204346 -367.203402 -367.246863  36.128 -2103.430248 -2117.165165 -2129.613061 -1954.928361
76225    gdb_76226               CC1C(C)=CC2OC12C       2.61703    1.500030    1.162460   1.9368   83.76 -0.2313  0.0092  0.2406  1160.5785  0.180964 -387.099732 -387.090483 -387.089539 -387.133049  35.532 -2044.236697 -2057.097494 -2068.952394 -1902.517554
76226    gdb_76227               NC1=NC2CC2(O)C1O       2.65464    1.589210    1.205610   1.0228   69.08 -0.2132  0.0163  0.2295  1038.9643  0.136288 -455.133999 -455.125620 -455.124676 -455.166316  33.053 -1632.197972 -1642.048608 -1651.531524 -1515.721007
76227    gdb_76228               CC1(O)CN=C(N)C1O       2.46390    1.499810    1.169520   3.4509   72.38 -0.2231  0.0257  0.2489  1108.7260  0.158779 -456.361018 -456.351583 -456.350639 -456.394456  36.339 -1774.311818 -1785.276910 -1795.945818 -1645.167328
76228    gdb_76229               CC1=CCC(C)(C)C1O       2.37951    1.379990    1.159510   1.4084   87.16 -0.2392  0.0202  0.2594  1226.5124  0.204380 -388.317398 -388.307385 -388.306441 -388.351471  38.739 -2180.481451 -2194.639936 -2207.680828 -2025.865743
76229    gdb_76230               CC1=CCC(C)(O)C1O       2.46227    1.419370    1.134460   0.7323   80.36 -0.2383  0.0217  0.2600  1187.5018  0.181059 -424.249691 -424.239954 -424.239010 -424.284042  37.113 -2001.661466 -2014.215411 -2026.070311 -1860.335144
76230    gdb_76231               CC1C(C)=CCC1(C)C       2.30892    1.407360    1.107730   0.2902   94.19 -0.2229  0.0344  0.2573  1277.1892  0.227768 -352.389054 -352.378892 -352.377947 -352.423067  39.983 -2361.779469 -2377.622188 -2391.848445 -2194.011172
76231    gdb_76232               CC1C(C)=CCC1(C)O       2.38237    1.383990    1.151710   1.0849   87.35 -0.2263  0.0347  0.2611  1228.3101  0.203951 -388.317911 -388.307906 -388.306961 -388.351909  38.936 -2180.803363 -2194.966869 -2208.007133 -2026.140592
76232    gdb_76233               CC1=CCC2(CC2)C1O       2.79533    1.392290    1.062220   1.4067   84.81 -0.2377  0.0229  0.2606  1205.3962  0.182440 -387.095997 -387.087001 -387.086057 -387.129948  34.836 -2041.892951 -2054.912507 -2066.767407 -1900.571649
76233    gdb_76234               CC1=CCC2(CN2)C1O       2.80772    1.482010    1.087080   2.7363   80.89 -0.2368  0.0254  0.2622  1155.6672  0.171526 -403.140856 -403.132296 -403.131352 -403.173766  33.471 -1921.438206 -1933.842176 -1945.104080 -1785.841041
76234    gdb_76235               CC1=CCC2(CO2)C1O       2.83478    1.500440    1.095540   1.9688   77.29 -0.2418  0.0205  0.2623  1132.7926  0.158648 -423.023361 -423.014833 -423.013889 -423.056224  32.977 -1859.979974 -1871.515472 -1882.184380 -1731.090881
76235    gdb_76236               CC1C(C)=CCC11CC1       2.67436    1.341290    1.097770   0.2963   91.56 -0.2253  0.0343  0.2596  1243.4084  0.205686 -351.167474 -351.158208 -351.157264 -351.201124  36.243 -2223.078644 -2237.706507 -2250.747399 -2068.453524
76236    gdb_76237               CC1C(C)=CCC11CO1       2.72248    1.361840    1.099450   1.8158   84.38 -0.2340  0.0280  0.2620  1201.8362  0.181558 -387.094259 -387.085183 -387.084238 -387.127958  34.698 -2040.802340 -2053.771696 -2065.625969 -1899.322906
76237    gdb_76238               NC1=NCC2(CO2)C1O       2.88855    1.564240    1.132630   1.2345   69.46 -0.2316  0.0242  0.2558  1060.8403  0.137104 -455.139235 -455.131252 -455.130308 -455.171461  31.320 -1635.483609 -1645.582739 -1655.065655 -1518.949540
76238    gdb_76239              CC1C(C#C)C(=O)N1C       2.38532    1.441760    1.002100   3.8143   80.61 -0.2416  0.0275  0.2692  1207.4062  0.145322 -401.942861 -401.933136 -401.932192 -401.977580  34.745 -1797.537181 -1807.432998 -1817.508910 -1676.446142
76239    gdb_76240              CC1C(C#N)C(=O)N1C       2.38641    1.457780    1.008960   5.8698   75.34 -0.2642  0.0075  0.2717  1178.6183  0.135106 -418.049145 -418.039811 -418.038867 -418.083633  32.635 -1715.627176 -1724.879169 -1734.362085 -1600.768556
76240    gdb_76241              CC1C(C)C(=O)C1C#C       2.49691    1.352940    1.027030   2.8280   82.38 -0.2366 -0.0216  0.2150  1216.9421  0.156247 -385.871541 -385.861833 -385.860889 -385.906051  35.805 -1901.387411 -1912.183075 -1922.851983 -1773.787848
76241    gdb_76242              CC1C(C)C(=O)C1C#N       2.48503    1.369790    1.032520   5.3629   77.09 -0.2626 -0.0408  0.2218  1188.8367  0.146006 -401.978143 -401.968813 -401.967868 -402.012478  33.696 -1819.676954 -1829.820637 -1839.895921 -1698.344951
76242    gdb_76243              CC1C(O)C(=O)C1C#C       2.69949    1.331630    1.059680   1.9285   74.93 -0.2481 -0.0336  0.2145  1151.1735  0.132587 -421.794401 -421.784841 -421.783896 -421.828765  34.619 -1716.648133 -1725.758937 -1735.241225 -1602.071893
76243    gdb_76244              CC1C(O)C(=O)C1C#N       2.67562    1.345730    1.060070   3.8576   69.83 -0.2717 -0.0527  0.2191  1126.5950  0.122271 -437.900200 -437.890979 -437.890035 -437.934498  32.574 -1634.433787 -1642.868135 -1651.758055 -1526.193504
76244    gdb_76245              CC1C(O)C(C#C)C1=O       1.93465    1.669210    1.198850   1.3187   74.66 -0.2428 -0.0362  0.2066  1097.5034  0.132699 -421.796033 -421.786593 -421.785649 -421.830605  34.430 -1717.672228 -1726.858332 -1736.341248 -1603.226509
76245    gdb_76246              CC1N(C)C(C#C)C1=O       2.11076    1.434080    1.003160   2.6195   80.69 -0.2374 -0.0283  0.2092  1237.6405  0.143846 -401.905868 -401.896166 -401.895222 -401.940498  35.085 -1774.323741 -1784.233990 -1794.309902 -1653.176853
76246    gdb_76247              CC1N(C)C(C#N)C1=O       2.09294    1.449670    1.013650   5.3314   75.33 -0.2566 -0.0481  0.2086  1208.7069  0.133586 -418.011046 -418.001708 -418.000763 -418.045492  33.029 -1691.719711 -1700.969194 -1710.451482 -1576.834736
76247    gdb_76248              OC1C(O)C(=O)C1C#C       2.77186    1.365070    1.081340   1.8233   68.22 -0.2521 -0.0420  0.2101  1101.3776  0.109487 -457.717670 -457.708740 -457.707796 -457.751364  32.697 -1532.165507 -1539.893908 -1548.190832 -1430.283774
76248    gdb_76249              CC1C(C)C(=N)N1C=O       2.43503    1.414740    0.975180   4.7901   79.25 -0.2526 -0.0238  0.2288  1232.0852  0.158537 -419.239853 -419.230424 -419.229480 -419.274291  33.995 -1834.955543 -1845.925028 -1856.593936 -1706.694586
76249    gdb_76250              CC1C(C)C(=O)C1C=O       2.39018    1.379750    1.009260   2.9076   76.99 -0.2435 -0.0335  0.2099  1214.6569  0.156158 -423.048453 -423.038787 -423.037842 -423.083435  34.589 -1875.725430 -1886.546823 -1897.215103 -1748.166028
76250    gdb_76251              CC1C(C)C(=O)N1C=N       2.42086    1.406860    0.968260   5.3403   80.62 -0.2446 -0.0183  0.2263  1246.0990  0.158409 -419.238289 -419.228743 -419.227799 -419.272915  34.181 -1833.974119 -1844.870185 -1855.539093 -1705.831133
76251    gdb_76252              CC1C(C)C(=O)N1C=O       2.43504    1.400080    0.966810   5.9451   75.18 -0.2525 -0.0354  0.2171  1225.4643  0.145989 -439.136906 -439.127525 -439.126581 -439.171403  33.246 -1782.626312 -1792.737365 -1802.813277 -1661.139942
76252    gdb_76253              CC1C(C=O)C(=O)N1C       2.34816    1.454830    0.998250   3.4086   75.23 -0.2492 -0.0303  0.2188  1198.2660  0.145365 -439.119725 -439.110009 -439.109065 -439.155196  33.487 -1771.845080 -1781.745917 -1791.821829 -1650.969904
76253    gdb_76254              CC1C(N)C(=O)N1C=O       2.52179    1.378350    0.968230   4.9316   71.75 -0.2417 -0.0395  0.2022  1200.0389  0.135126 -455.180106 -455.170753 -455.169809 -455.214616  32.919 -1661.130530 -1670.369972 -1679.852888 -1546.029691
76254    gdb_76255              CC1C(O)C(=N)N1C=N       2.50956    1.432680    0.999820   3.5267   77.21 -0.2379 -0.0186  0.2193  1189.6258  0.147261 -435.264543 -435.255098 -435.254153 -435.299049  33.778 -1701.844569 -1711.914833 -1721.990118 -1580.003656
76255    gdb_76256              CC1C(O)C(=N)N1C=O       2.52182    1.425240    0.995890   3.2135   72.10 -0.2589 -0.0349  0.2240  1171.0029  0.134760 -455.162663 -455.153341 -455.152397 -455.197173  32.845 -1650.184890 -1659.443785 -1668.926701 -1535.084052
76256    gdb_76257              CC1C(O)C(=O)N1C=N       2.51785    1.411430    0.985480   4.0477   73.35 -0.2497 -0.0297  0.2200  1187.1071  0.134613 -455.159800 -455.150361 -455.149417 -455.194499  33.031 -1648.388332 -1657.573809 -1667.056725 -1533.406093
76257    gdb_76258              CC1C(O)C(=O)N1C=O       2.53230    1.403410    0.982560   4.5106   68.06 -0.2557 -0.0465  0.2092  1167.6806  0.122149 -475.057702 -475.048412 -475.047468 -475.092312  32.116 -1596.591856 -1604.982279 -1613.872199 -1488.291333
76258    gdb_76259              CC1=CC(=O)C(O)C1O       2.50136    1.546340    1.056880   2.4784   72.21 -0.2535 -0.0560  0.1976  1124.9364  0.135219 -458.998516 -458.989870 -458.988926 -459.031842  32.350 -1708.056280 -1717.739999 -1727.222915 -1592.572661
76259    gdb_76260              CC1C(C)C(C)=CC1=O       2.31156    1.494660    0.994320   4.0031   86.29 -0.2288 -0.0358  0.1930  1249.7341  0.181739 -387.146350 -387.136818 -387.135873 -387.180612  35.720 -2073.489911 -2086.173123 -2098.027396 -1932.363765
76260    gdb_76261              CC1C(C)C(=O)C=C1N       2.33736    1.528280    1.008730   5.7949   83.90 -0.2140 -0.0077  0.2063  1206.5476  0.171182 -403.205672 -403.196319 -403.195375 -403.239492  35.720 -1962.110829 -1974.017185 -1985.279089 -1827.084697
76261    gdb_76262              CC1C(O)C(=O)C=C1C       2.42695    1.502590    1.039190   3.7384   79.26 -0.2433 -0.0476  0.1957  1179.5717  0.158348 -423.072977 -423.063835 -423.062891 -423.106689  34.141 -1891.114461 -1902.264668 -1912.933576 -1762.758122
76262    gdb_76263              CC1C(O)C(=O)C=C1N       2.45300    1.542500    1.052780   5.8009   76.96 -0.2273 -0.0183  0.2090  1136.4820  0.147977 -439.134023 -439.125100 -439.124156 -439.167288  33.997 -1780.817204 -1791.215655 -1801.291567 -1658.557743
76263    gdb_76264              CC1C(O)C(C)=CC1=O       2.32832    1.546140    1.010810   4.5843   79.40 -0.2318 -0.0411  0.1907  1191.9669  0.157805 -423.069449 -423.059893 -423.058949 -423.104149  34.763 -1888.900609 -1899.791028 -1910.459936 -1761.164249
76264    gdb_76265              CC1C(O)C(N)=CC1=O       2.39320    1.556730    1.024890   4.6180   76.98 -0.2203 -0.0170  0.2033  1149.8769  0.148186 -439.132699 -439.123834 -439.122889 -439.166177  33.950 -1779.986382 -1790.421229 -1800.496513 -1657.860580
76265    gdb_76266              CC1N(C)C(=O)C=C1C       2.43242    1.504060    1.000920   4.5194   83.42 -0.2309 -0.0198  0.2111  1226.0710  0.170328 -403.213265 -403.203695 -403.202751 -403.247413  34.937 -1966.875505 -1978.645691 -1989.907595 -1832.055196
76266    gdb_76267              CC1N(C)C(=O)C=C1N       2.45061    1.534380    1.013550   5.6980   80.61 -0.2132  0.0016  0.2148  1186.0594  0.159571 -419.266731 -419.257360 -419.256416 -419.300540  34.886 -1851.821730 -1862.827610 -1873.496518 -1723.166069
76267    gdb_76268              NC1=CC(=O)C(O)C1O       2.50309    1.597380    1.062440   4.0471   70.22 -0.2360 -0.0280  0.2079  1085.5622  0.125109 -475.060761 -475.052449 -475.051505 -475.093816  31.848 -1598.511407 -1607.515533 -1616.405453 -1489.235107
76268    gdb_76269              CC1C(C)C(=O)CC1=O       2.32610    1.514350    1.060560   1.7915   74.99 -0.2396 -0.0404  0.1992  1164.5532  0.157299 -423.085012 -423.075782 -423.074838 -423.119518  34.019 -1898.666531 -1909.761518 -1920.430426 -1770.808435
76269    gdb_76270              CC1C(C)C(=O)NC1=N       2.31726    1.602030    1.050910   0.6454   77.90 -0.2544 -0.0052  0.2492  1160.2591  0.160506 -419.278264 -419.269469 -419.268525 -419.311823  33.303 -1859.058791 -1870.426116 -1881.095024 -1730.246253
76270    gdb_76271              CC1C(C)C(=O)NC1=O       2.31542    1.616330    1.042970   1.9528   72.49 -0.2551 -0.0175  0.2376  1142.8815  0.148236 -439.181033 -439.172330 -439.171386 -439.214784  32.344 -1810.316402 -1820.852905 -1830.928817 -1688.361910
76271    gdb_76272              CC1C(C)C(=O)OC1=N       2.31760    1.639370    1.084430   2.5987   73.10 -0.2752 -0.0128  0.2624  1128.1161  0.147654 -439.153645 -439.144986 -439.144042 -439.187098  32.283 -1793.130185 -1803.694299 -1813.770211 -1670.988696
76272    gdb_76273              CC1C(N)C(=N)OC1=O       2.38836    1.636670    1.108210   2.6475   69.70 -0.2539 -0.0154  0.2385  1091.0724  0.136695 -455.196912 -455.188275 -455.187331 -455.230385  31.891 -1671.676446 -1681.365185 -1690.848101 -1555.924881
76273    gdb_76274              CC1C(N)C(=O)NC1=O       2.38329    1.618390    1.069990   2.1012   69.22 -0.2502 -0.0215  0.2287  1105.1900  0.137343 -455.223962 -455.215369 -455.214425 -455.257402  31.870 -1688.650564 -1698.366914 -1707.849830 -1572.878291
76274    gdb_76275              CC1C(N)C(=O)OC1=N       2.38338    1.640530    1.111680   2.5285   69.84 -0.2598 -0.0173  0.2425  1091.3956  0.136635 -455.196205 -455.187593 -455.186649 -455.229575  31.886 -1671.232797 -1680.937224 -1690.420140 -1555.416598
76275    gdb_76276              CC1C(O)C(=N)NC1=O       2.41996    1.615220    1.088270   1.7443   70.81 -0.2601 -0.0149  0.2452  1094.4027  0.136945 -455.204186 -455.195717 -455.194773 -455.237348  31.887 -1676.240946 -1686.035107 -1695.518023 -1560.294226
76276    gdb_76277              CC1C(O)C(=N)OC1=O       2.41600    1.651960    1.122060   1.1507   66.02 -0.2806 -0.0225  0.2581  1063.1860  0.124091 -475.077999 -475.069635 -475.068691 -475.111141  30.928 -1609.328407 -1618.299903 -1627.189823 -1500.106700
76277    gdb_76278              CC1C(O)C(=O)CC1=O       2.43457    1.535480    1.105180   0.7043   68.24 -0.2520 -0.0519  0.2002  1094.9079  0.134086 -459.011010 -459.002287 -459.001343 -459.044674  32.359 -1715.896378 -1725.531778 -1735.014694 -1600.624857
76278    gdb_76279              CC1C(O)C(=O)NC1=N       2.40962    1.619780    1.090840   1.5027   70.90 -0.2629 -0.0160  0.2469  1095.1000  0.136915 -455.202327 -455.193852 -455.192907 -455.235458  31.912 -1675.074407 -1684.864803 -1694.347091 -1559.108234
76279    gdb_76280              CC1C(O)C(=O)NC1=O       2.40803    1.632960    1.085850   0.5191   65.64 -0.2637 -0.0286  0.2351  1076.6036  0.124717 -475.104617 -475.096268 -475.095324 -475.137768  30.918 -1626.031441 -1635.012350 -1643.902270 -1516.815382
76280    gdb_76281              CC1C(O)C(=O)OC1=N       2.40393    1.657750    1.124740   0.9851   66.15 -0.2828 -0.0242  0.2586  1064.2417  0.123998 -475.076294 -475.067918 -475.066974 -475.109402  30.966 -1608.258504 -1617.222470 -1626.112390 -1499.015462
76281    gdb_76282              CC1N(C)C(=N)NC1=O       2.42102    1.625730    1.033590   0.9022   75.75 -0.2271 -0.0006  0.2265  1146.9986  0.148214 -435.332303 -435.323162 -435.322218 -435.366359  33.140 -1744.364578 -1754.625606 -1764.701518 -1622.241287
76282    gdb_76283              CC1N(C)C(=O)CC1=O       2.40260    1.571960    1.015920   2.5893   73.32 -0.2444 -0.0371  0.2073  1159.4463  0.146524 -439.156383 -439.147247 -439.146303 -439.190708  32.893 -1794.848305 -1805.113097 -1815.189009 -1673.254004
76283    gdb_76284              CC1N(C)C(=O)NC1=N       2.42445    1.626550    1.038000   1.1852   75.39 -0.2404  0.0070  0.2473  1144.9182  0.148561 -435.339135 -435.330069 -435.329124 -435.373090  32.933 -1748.651720 -1758.959810 -1769.035095 -1626.465050
76284    gdb_76285              CC1N(C)C(=O)NC1=O       2.43129    1.628500    1.040870   2.5400   70.18 -0.2530 -0.0072  0.2458  1124.3155  0.136435 -455.241998 -455.233112 -455.232167 -455.275794  31.861 -1699.968317 -1709.500806 -1718.983094 -1584.419437
76285    gdb_76286              CC1N(C)C(=O)OC1=N       2.40540    1.681760    1.055780   3.3929   70.92 -0.2601 -0.0025  0.2576  1117.9207  0.136185 -455.215518 -455.206749 -455.205805 -455.249247  31.504 -1683.351878 -1692.957786 -1702.440702 -1567.760955
76286    gdb_76287              NC1C(N)C(=O)NC1=O       2.37519    1.666710    1.074470   1.3560   65.74 -0.2419 -0.0234  0.2186  1077.4611  0.127045 -471.267878 -471.259542 -471.258598 -471.301118  31.041 -1567.604078 -1576.592517 -1585.482437 -1458.083677
76287    gdb_76288              NC1C(N)C(=O)OC1=N       2.38611    1.685410    1.111450   2.1967   66.07 -0.2572 -0.0180  0.2392  1064.5674  0.126344 -471.239992 -471.231584 -471.230640 -471.273296  31.102 -1550.105362 -1559.048621 -1567.938541 -1440.625122
76288    gdb_76289              NC1C(O)C(=N)NC1=N       2.43322    1.631000    1.100180   3.2901   73.05 -0.2382 -0.0049  0.2334  1089.8118  0.138353 -451.342400 -451.333867 -451.332923 -451.375459  32.503 -1602.096365 -1611.849738 -1621.332654 -1485.724821
76289    gdb_76290              NC1C(O)C(=N)OC1=O       2.42775    1.679740    1.136570   1.4630   62.94 -0.2542 -0.0226  0.2316  1039.7361  0.113370 -491.119282 -491.111037 -491.110092 -491.152197  30.485 -1486.629689 -1494.786679 -1503.082975 -1383.642912
76290    gdb_76291              NC1C(O)C(=O)NC1=N       2.43012    1.640290    1.096710   1.5813   67.61 -0.2440 -0.0188  0.2251  1071.0888  0.126184 -471.243726 -471.235326 -471.234382 -471.276782  31.493 -1552.448481 -1561.396759 -1570.286679 -1442.812618
76291    gdb_76292              NC1C(O)C(=O)NC1=O       2.42484    1.654910    1.096240   0.7118   62.42 -0.2452 -0.0313  0.2139  1052.0701  0.113918 -491.145313 -491.137033 -491.136089 -491.178379  30.537 -1502.964376 -1511.099403 -1519.396327 -1400.072353
76292    gdb_76293              NC1C(O)C(=O)OC1=N       2.43004    1.674090    1.133200   0.8855   62.75 -0.2560 -0.0286  0.2274  1040.1522  0.113343 -491.117131 -491.108864 -491.107920 -491.150083  30.518 -1485.279918 -1493.423102 -1501.720026 -1382.316358
76293    gdb_76294              OC1C(O)C(=N)NC1=N       2.53285    1.602030    1.123650   3.9734   69.65 -0.2586 -0.0103  0.2483  1062.3592  0.125307 -471.218753 -471.210379 -471.209435 -471.251633  31.740 -1536.777699 -1545.742292 -1554.632212 -1427.031395
76294    gdb_76295              OC1C(O)C(=O)CC1=O       2.48321    1.550570    1.133710   1.8488   61.52 -0.2486 -0.0558  0.1927  1047.4724  0.110282 -494.928284 -494.919586 -494.918642 -494.962198  31.455 -1527.651835 -1535.525191 -1543.822115 -1425.652130
76295    gdb_76296              OC1C(O)C(=O)NC1=N       2.52567    1.639070    1.134000   2.0818   64.16 -0.2689 -0.0239  0.2450  1034.6845  0.113744 -491.123916 -491.116025 -491.115081 -491.156328  30.047 -1489.537566 -1497.916694 -1506.213618 -1386.235152
76296    gdb_76297              OC1C(O)C(=O)NC1=O       2.52081    1.627880    1.119250   1.2684   59.13 -0.2656 -0.0377  0.2279  1025.0609  0.100854 -511.020082 -511.011947 -511.011003 -511.052993  29.768 -1436.651735 -1443.989198 -1451.693126 -1340.400012
76297    gdb_76298              OC1C(O)C(=O)OC1=N       2.44182    1.677980    1.146230   1.7746   59.52 -0.2795 -0.0330  0.2466  1017.0117  0.100382 -510.993571 -510.985420 -510.984476 -511.026515  29.800 -1420.015844 -1427.343267 -1435.047195 -1323.784829
76298    gdb_76299               CC1C(C#N)C(C)N1C       2.12213    1.535500    1.025100   4.3312   84.33 -0.2301  0.0305  0.2606  1238.1572  0.181030 -383.276619 -383.266598 -383.265654 -383.311322  36.509 -1994.359771 -2006.735504 -2018.590404 -1853.150166
76299    gdb_76300               CC1C(C)C(C#C)C1C       2.44361    1.308660    1.075780   0.7748   90.98 -0.2503  0.0523  0.3026  1261.1977  0.203618 -351.122243 -351.111902 -351.110958 -351.156827  39.387 -2194.695785 -2208.649075 -2221.689967 -2040.656758
76300    gdb_76301               CC1C(C)C(C#C)C1O       1.80803    1.714790    1.237560   1.4574   83.46 -0.2489  0.0382  0.2871  1150.8826  0.180357 -387.052575 -387.042612 -387.041668 -387.086750  37.872 -2014.645255 -2027.058010 -2038.912910 -1873.464515
76301    gdb_76302               CC1C(C)C(C#N)C1C       1.78306    1.702260    1.214590   3.9709   85.44 -0.2918  0.0316  0.3235  1183.1953  0.193791 -367.233070 -367.223247 -367.222302 -367.267188  37.027 -2115.636553 -2129.025713 -2141.472981 -1967.682481
76302    gdb_76303               CC1C(C)C(C#N)C1O       2.67143    1.317510    1.125110   3.5594   79.22 -0.2724  0.0226  0.2950  1170.9212  0.170064 -403.160012 -403.150418 -403.149474 -403.194008  35.777 -1933.458768 -1945.213894 -1956.475798 -1798.543078
76303    gdb_76304               CC1C(C)N(C)C1C#N       2.20950    1.432570    0.992140   4.3692   84.06 -0.2364  0.0190  0.2554  1264.1777  0.181196 -383.271706 -383.261739 -383.260795 -383.306316  36.480 -1991.276820 -2003.686438 -2015.541338 -1850.008856
76304    gdb_76305               CC1C(N)C(C#N)N1C       2.22105    1.447030    1.001620   5.0781   80.79 -0.2361  0.0205  0.2566  1237.5053  0.170316 -399.315278 -399.305412 -399.304468 -399.349860  36.069 -1870.014471 -1881.598287 -1892.860191 -1735.106311
76305    gdb_76306               CC1C(O)C(C#C)C1O       1.81203    1.785430    1.270410   0.8866   76.12 -0.2551  0.0277  0.2828  1091.4968  0.157137 -422.979447 -422.969860 -422.968915 -423.013329  36.383 -1832.423544 -1843.294510 -1853.962790 -1704.173882
76306    gdb_76307               CC1C(O)C(C#C)N1C       2.24926    1.444460    1.005860   1.4632   82.66 -0.2262  0.0320  0.2582  1239.7501  0.167777 -403.089977 -403.079818 -403.078874 -403.124915  37.317 -1889.511175 -1900.911759 -1912.173663 -1755.186599
76307    gdb_76308               CC1C(O)C(C#N)C1O       2.91600    1.303160    1.156250   4.1477   72.63 -0.2727  0.0177  0.2904  1119.0323  0.146985 -439.086970 -439.077881 -439.076936 -439.120538  33.938 -1751.291023 -1761.585308 -1771.660592 -1629.221697
76308    gdb_76309               CC1C(O)C(C#N)N1C       2.24920    1.453260    1.008470   4.5277   77.23 -0.2457  0.0125  0.2582  1214.6813  0.157725 -419.196316 -419.186624 -419.185680 -419.230871  35.111 -1807.635683 -1818.440133 -1829.109041 -1679.448145
76309    gdb_76310               CC1C(O)C(C)C1C#C       2.45528    1.337180    1.095780   0.7839   83.38 -0.2550  0.0490  0.3041  1201.9927  0.180164 -387.049609 -387.039473 -387.038528 -387.084158  38.121 -2012.784063 -2025.088260 -2036.942532 -1871.838012
76310    gdb_76311               CC1C(O)C(C)C1C#N       2.44684    1.359120    1.107150   2.6121   78.15 -0.2710  0.0294  0.3003  1170.9555  0.170012 -403.158563 -403.148825 -403.147881 -403.192930  35.946 -1932.549507 -1944.214272 -1955.476176 -1797.866623
76311    gdb_76312               CC1C(O)C(N)C1C#N       2.54416    1.382610    1.145580   2.6989   75.04 -0.2521  0.0206  0.2727  1127.1513  0.159711 -419.207815 -419.198402 -419.197458 -419.242173  34.674 -1814.851409 -1825.830934 -1836.499842 -1686.540252
76312    gdb_76313               CC1C(O)C(O)C1C#C       1.91703    1.724930    1.290350   1.9466   76.81 -0.2491  0.0333  0.2824  1087.6044  0.157209 -422.979135 -422.969699 -422.968755 -423.012741  36.092 -1832.227761 -1843.193481 -1853.862389 -1703.804907
76313    gdb_76314               CC1C(O)C(O)C1C#N       2.67925    1.359620    1.156910   2.1976   71.61 -0.2653  0.0167  0.2820  1105.8201  0.146851 -439.087858 -439.078651 -439.077707 -439.121581  34.212 -1751.848251 -1762.068490 -1772.144402 -1629.876189
76314    gdb_76315               NC1C(O)C(N)C1C#N       1.89453    1.830650    1.269830   4.9034   71.82 -0.2357  0.0243  0.2600  1059.9320  0.148771 -435.253745 -435.244485 -435.243541 -435.288035  34.102 -1695.068726 -1705.255080 -1715.330992 -1573.092272
76315    gdb_76316               NC1C(O)C(O)C1C#N       1.94643    1.816860    1.300200   3.7766   68.01 -0.2458  0.0146  0.2604  1030.5637  0.135995 -455.132686 -455.123609 -455.122665 -455.166440  33.512 -1631.374053 -1640.786688 -1650.269604 -1515.798818
76316    gdb_76317               OC1C(O)C(C#C)C1O       1.87177    1.865520    1.294810   3.3088   69.61 -0.2414  0.0335  0.2749  1037.3035  0.133905 -458.903503 -458.894450 -458.893505 -458.936990  34.463 -1648.434768 -1657.863090 -1667.345379 -1533.052178
76317    gdb_76318               OC1C(O)C(C#N)C1O       1.97722    1.825910    1.307130   3.5634   64.21 -0.2712  0.0065  0.2777  1006.5686  0.123648 -475.014325 -475.005650 -475.004706 -475.047926  32.114 -1569.372399 -1578.148739 -1587.038659 -1460.438719
76318    gdb_76319             CC1(C)C(O)C(O)C1=O       2.18046    1.506090    1.280150   1.7189   71.50 -0.2495 -0.0328  0.2168  1103.4226  0.156307 -460.168082 -460.158252 -460.157308 -460.202217  36.371 -1814.117851 -1824.835705 -1835.504613 -1685.770926
76319    gdb_76320             CC1(O)C(O)C(O)C1=O       2.21290    1.523930    1.290050   0.9976   64.53 -0.2441 -0.0424  0.2017  1059.2557  0.132505 -496.091520 -496.081929 -496.080985 -496.125462  35.298 -1629.741274 -1638.831370 -1648.314286 -1514.388177
76320    gdb_76321             CC1C(C)C(C)(C)C1=O       1.99800    1.502220    1.182700   2.6977   85.65 -0.2286 -0.0119  0.2168  1228.1772  0.202952 -388.316785 -388.306162 -388.305218 -388.351858  39.494 -2180.096788 -2193.872493 -2206.913385 -2026.108589
76321    gdb_76322             CC1C(C)C(C)(O)C1=O       2.12713    1.464060    1.250290   2.2599   78.56 -0.2428 -0.0234  0.2194  1165.7858  0.179087 -424.245292 -424.234830 -424.233886 -424.280127  38.409 -1998.901054 -2011.000055 -2022.854955 -1857.878446
76322    gdb_76323             CC1C(O)C(=O)C1(C)C       2.10825    1.466600    1.253950   2.3571   78.39 -0.2433 -0.0239  0.2194  1159.1631  0.179535 -424.240331 -424.230014 -424.229070 -424.274874  38.190 -1995.787982 -2007.977972 -2019.832872 -1854.582142
76323    gdb_76324             CC1C(O)C(=O)C1(C)O       2.14377    1.475920    1.266960   1.8950   71.48 -0.2381 -0.0332  0.2049  1114.5880  0.155535 -460.164937 -460.154782 -460.153838 -460.199454  37.187 -1812.144336 -1822.658249 -1833.327157 -1684.037118
76324    gdb_76325             CC1C(O)C(C)(C)C1=O       2.01517    1.535380    1.189900   1.3305   78.73 -0.2340 -0.0226  0.2114  1181.6483  0.178873 -424.241770 -424.231080 -424.230135 -424.277375  38.567 -1996.690967 -2008.646896 -2020.501169 -1856.151542
76325    gdb_76326             CC1C(O)C(C)(O)C1=O       2.18450    1.505220    1.272780   1.8525   71.71 -0.2493 -0.0321  0.2172  1112.1711  0.156205 -460.173362 -460.163536 -460.162591 -460.207547  36.387 -1817.431099 -1828.151463 -1838.819743 -1689.115549
76326    gdb_76327             CC1N(C)C(=O)C1(C)C       1.93478    1.612090    1.141260   3.5855   84.06 -0.2349  0.0425  0.2775  1220.1281  0.191884 -404.390227 -404.379549 -404.378605 -404.425496  38.496 -2077.578133 -2090.430144 -2102.878040 -1930.090300
76327    gdb_76328             CC1N(C)C(=O)C1(C)O       1.96122    1.644630    1.140400   2.7365   76.97 -0.2364  0.0299  0.2663  1177.0000  0.168102 -440.315421 -440.304938 -440.303993 -440.350555  37.426 -1894.303461 -1905.500104 -1916.761381 -1759.845853
76328    gdb_76329             CC1N(C)C(C)(C)C1=O       1.89612    1.720760    1.190270   2.4984   82.75 -0.2123 -0.0182  0.1941  1181.5395  0.190562 -404.352062 -404.341410 -404.340466 -404.386958  39.020 -2053.629252 -2066.497579 -2078.945475 -1905.907358
76329    gdb_76330              CC1(C)C(O)C(O)C1O       1.88560    1.744990    1.242840   3.3114   73.73 -0.2395  0.0424  0.2820  1121.1095  0.180808 -461.351298 -461.341519 -461.340575 -461.385126  37.904 -1928.744920 -1941.271883 -1953.126783 -1786.834388
76330    gdb_76331              CC1(O)C(O)C(O)C1O       1.89057    1.784880    1.251160   2.2349   66.58 -0.2324  0.0407  0.2731  1074.4472  0.156946 -497.279999 -497.270402 -497.269458 -497.313624  36.955 -1747.670923 -1758.534359 -1769.203267 -1618.747944
76331    gdb_76332              CC1C(C)C(C)(C)C1C       1.72951    1.661010    1.141120   0.0758   94.96 -0.2667  0.0688  0.3356  1301.7024  0.250282 -353.564923 -353.553889 -353.552945 -353.599543  42.968 -2471.796229 -2488.868866 -2504.281742 -2291.037869
76332    gdb_76333              CC1C(C)C(C)(C)C1O       1.76494    1.674090    1.158930   1.4838   87.63 -0.2460  0.0592  0.3052  1249.1103  0.226874 -389.492688 -389.481843 -389.480899 -389.527242  41.747 -2290.134884 -2305.548387 -2319.775271 -2122.450046
76333    gdb_76334              CC1C(C)C(C)(O)C1C       1.76269    1.758920    1.168710   1.3180   88.38 -0.2479  0.0603  0.3081  1241.9070  0.226352 -389.498143 -389.487219 -389.486275 -389.532786  41.959 -2293.557945 -2308.921876 -2323.148760 -2125.928956
76334    gdb_76335              CC1C(C)C(C)(O)C1O       1.82942    1.753280    1.193630   1.5437   80.99 -0.2422  0.0526  0.2948  1186.3598  0.203380 -425.427170 -425.416622 -425.415678 -425.461677  40.226 -2112.688516 -2126.510657 -2139.551549 -1958.089124
76335    gdb_76336              CC1C(O)C(C)(C)C1O       2.06697    1.450390    1.285120   2.4426   81.51 -0.2408  0.0583  0.2991  1186.3749  0.202797 -425.418485 -425.407753 -425.406809 -425.453401  40.604 -2107.238600 -2120.945279 -2133.986172 -1952.895859
76336    gdb_76337              CC1C(O)C(C)(O)C1O       1.89407    1.759310    1.223040   2.4130   73.66 -0.2438  0.0397  0.2835  1129.5967  0.179691 -461.355620 -461.345089 -461.344145 -461.392232  38.858 -1931.457014 -1943.512090 -1955.366990 -1791.293466
76337    gdb_76338              CC1C(O)C(C)C1(C)C       1.98756    1.397050    1.250480   1.4771   87.39 -0.2483  0.0575  0.3058  1241.8677  0.226801 -389.491082 -389.480309 -389.479365 -389.525560  41.723 -2289.127104 -2304.585788 -2318.812672 -2121.394576
76338    gdb_76339              CC1C(O)C(C)C1(C)O       1.79627    1.734360    1.187110   0.5736   81.36 -0.2444  0.0632  0.3076  1191.0955  0.202946 -425.424491 -425.413881 -425.412937 -425.458808  40.673 -2111.007419 -2124.790655 -2137.831547 -1956.288800
76339    gdb_76340              CC1C(O)C(O)C1(C)C       1.80043    1.744150    1.200890   1.3281   80.97 -0.2419  0.0518  0.2936  1183.2308  0.203373 -425.423058 -425.412480 -425.411535 -425.457593  40.220 -2110.108199 -2123.911515 -2136.951779 -1955.526377
76340    gdb_76341              CC1C(O)C(O)C1(C)O       1.82950    1.758590    1.209540   1.3718   73.84 -0.2308  0.0485  0.2793  1136.7573  0.179762 -461.352413 -461.342100 -461.341156 -461.386744  39.070 -1929.444593 -1941.636465 -1953.491365 -1787.849697
76341    gdb_76342               CC1C(C)C(C=O)C1C       1.81566    1.532280    1.053120   3.0812   85.78 -0.2409 -0.0204  0.2205  1278.0686  0.203733 -388.296798 -388.286468 -388.285524 -388.332138  38.191 -2167.554765 -2181.514331 -2194.555223 -2013.734112
76342    gdb_76343               CC1C(C)C(C=O)C1O       1.90999    1.541360    1.081790   2.5839   78.65 -0.2421 -0.0219  0.2202  1215.8860  0.180166 -424.223724 -424.213593 -424.212649 -424.259280  36.925 -1985.366940 -1997.673646 -2009.528547 -1844.796766
76343    gdb_76344               CC1C(C)N(C)C1C=O       2.23954    1.343420    0.936200   2.8857   83.75 -0.2242 -0.0269  0.1973  1322.1951  0.191284 -404.341756 -404.331350 -404.330406 -404.377470  37.472 -2047.162144 -2060.184838 -2072.632734 -1899.953552
76344    gdb_76345               CC1C(C)N(C=O)C1C       2.30837    1.354330    0.975790   4.1257   84.06 -0.2367  0.0241  0.2608  1294.0617  0.192901 -404.375543 -404.365370 -404.364426 -404.411160  37.005 -2068.363790 -2081.532694 -2093.980590 -1921.094331
76345    gdb_76346               CC1C(O)C(C)C1C=O       1.80873    1.630840    1.101680   3.8322   79.02 -0.2369 -0.0163  0.2206  1208.5237  0.180353 -424.226034 -424.216030 -424.215086 -424.260878  36.837 -1986.816486 -1999.202886 -2011.057786 -1845.799526
76346    gdb_76347               CC1C(O)C(C)N1C=O       2.36618    1.375420    0.993360   4.8656   77.40 -0.2391  0.0211  0.2602  1235.3915  0.169201 -440.301362 -440.291411 -440.290467 -440.336571  35.806 -1885.481312 -1897.011790 -1908.273694 -1751.070767
76347    gdb_76348               CC1C(O)C(C=O)C1O       1.97716    1.693150    1.318940   4.1061   71.09 -0.2501 -0.0378  0.2123  1066.5910  0.157464 -460.155027 -460.145630 -460.144685 -460.189010  34.818 -1805.925721 -1816.915286 -1827.583567 -1677.483414
76348    gdb_76349               CC1C(O)C(C=O)N1C       2.22805    1.481490    1.011810   2.9361   76.66 -0.2234 -0.0342  0.1892  1222.3484  0.168114 -440.268729 -440.258920 -440.257975 -440.303417  35.696 -1865.003811 -1876.623395 -1887.884672 -1730.266334
76349    gdb_76350               CC1C(O)C(O)C1C=O       2.60416    1.349910    1.122180   4.4758   71.33 -0.2410 -0.0143  0.2267  1137.9742  0.157037 -460.152774 -460.143266 -460.142322 -460.187169  34.939 -1804.511944 -1815.431855 -1826.100763 -1676.328170
76350    gdb_76351               OC1C(O)C(C=O)C1O       1.96939    1.617700    1.136550   5.3436   64.25 -0.2422 -0.0204  0.2218  1101.4939  0.133797 -496.078146 -496.068833 -496.067889 -496.112730  33.677 -1621.348969 -1630.613512 -1640.096428 -1506.398733
76351    gdb_76352              CC1C(C)C1(C#C)C#C       1.94710    1.389190    1.186580   1.2663   89.73 -0.2311  0.0313  0.2624  1208.4431  0.155054 -348.680497 -348.670187 -348.669242 -348.715095  38.331 -1918.181434 -1928.599966 -1939.268246 -1790.893116
76352    gdb_76353              CC1C(C)C1(C#C)C#N       1.93407    1.404460    1.195060   4.5710   84.03 -0.2589  0.0112  0.2700  1181.6102  0.144890 -364.787992 -364.778058 -364.777114 -364.822461  36.086 -1837.031342 -1846.796638 -1856.872550 -1716.039450
76353    gdb_76354              CC1C(C)C1(C#N)C#N       1.97722    1.398020    1.207990   5.2513   78.73 -0.2949 -0.0098  0.2850  1155.6215  0.134661 -380.892325 -380.882793 -380.881849 -380.926518  33.967 -1753.897068 -1763.025441 -1772.508357 -1639.109356
76354    gdb_76355              CC1C(N)C1(C#C)C#N       1.97613    1.410500    1.193690   4.3734   81.54 -0.2370  0.0097  0.2467  1154.4767  0.134048 -380.832987 -380.823204 -380.822260 -380.867201  35.778 -1716.661939 -1725.632807 -1735.115723 -1601.887405
76355    gdb_76356              CC1C(N)C1(C#N)C#N       2.01520    1.411960    1.221010   5.7566   75.27 -0.2640 -0.0123  0.2517  1124.1957  0.123316 -396.933093 -396.923475 -396.922531 -396.967646  33.781 -1630.875183 -1639.060411 -1647.950331 -1522.690749
76356    gdb_76357              CC1C(O)C1(C#C)C#C       2.04717    1.420310    1.192550   0.6872   82.44 -0.2392  0.0209  0.2601  1150.4050  0.130977 -384.604474 -384.594234 -384.593289 -384.639407  37.153 -1734.143084 -1742.827809 -1752.310097 -1620.179920
76357    gdb_76358              CC1C(O)C1(C#C)C#N       2.01549    1.436120    1.192650   3.5271   77.16 -0.2560  0.0083  0.2644  1129.5155  0.121295 -400.710767 -400.701177 -400.700233 -400.744873  34.766 -1652.238727 -1660.442152 -1669.332072 -1544.133987
76358    gdb_76359              CC1C(O)C1(C#N)C#N       2.05865    1.429370    1.202630   4.3737   72.09 -0.2856 -0.0121  0.2735  1105.4242  0.111069 -416.814698 -416.805542 -416.804598 -416.848517  32.606 -1568.852194 -1576.438777 -1584.735701 -1466.944732
76359    gdb_76360              CC1N(C)C1(C#C)C#C       2.02951    1.428780    1.200090   1.5705   86.70 -0.2270  0.0154  0.2424  1171.6731  0.142973 -364.709775 -364.699632 -364.698688 -364.744201  37.462 -1787.949471 -1797.583617 -1807.659529 -1666.930595
76360    gdb_76361              CC1N(C)C1(C#C)C#N       2.01368    1.443780    1.207800   5.1553   80.94 -0.2492 -0.0048  0.2444  1145.9771  0.132784 -380.815858 -380.806092 -380.805147 -380.850116  35.272 -1705.913337 -1714.894873 -1724.377162 -1591.166414
76361    gdb_76362              CC1N(C)C1(C#N)C#N       2.06114    1.435670    1.221660   5.0115   75.71 -0.2744 -0.0268  0.2476  1120.2696  0.122449 -396.918375 -396.908983 -396.908039 -396.952388  33.238 -1621.639506 -1629.966550 -1638.856470 -1513.116217
76362    gdb_76363              NC1C(N)C1(C#C)C#N       2.04862    1.429140    1.190640   4.3447   78.34 -0.2360  0.0059  0.2419  1122.1686  0.122950 -396.876780 -396.867006 -396.866062 -396.911129  35.456 -1595.538269 -1603.625605 -1612.515525 -1487.225823
76363    gdb_76364              NC1C(N)C1(C#N)C#N       2.08670    1.438710    1.198450   5.1307   73.14 -0.2515 -0.0065  0.2450  1097.3957  0.113003 -412.983181 -412.974050 -412.973106 -413.016894  33.030 -1513.701683 -1521.303327 -1529.600251 -1411.367515
76364    gdb_76365              NC1C(O)C1(C#C)C#N       2.09001    1.466770    1.188600   4.9883   73.63 -0.2472  0.0083  0.2555  1095.8699  0.110838 -416.755779 -416.746637 -416.745692 -416.789429  33.644 -1531.879991 -1539.475360 -1547.771656 -1429.866480
76365    gdb_76366              NC1C(O)C1(C#N)C#N       2.11413    1.440410    1.196530   3.6501   69.88 -0.2575 -0.0127  0.2448  1078.5411  0.100171 -432.860628 -432.851646 -432.850702 -432.894218  32.326 -1449.069511 -1455.876101 -1463.580029 -1353.395723
76366    gdb_76367              OC1C(O)C1(C#C)C#C       2.14883    1.454990    1.182750   1.4803   75.42 -0.2313  0.0185  0.2498  1099.4996  0.108193 -420.527212 -420.517823 -420.516879 -420.560897  35.138 -1549.327251 -1556.768253 -1565.065177 -1447.695893
76367    gdb_76368              OC1C(O)C1(C#C)C#N       2.09398    1.465760    1.197680   4.6976   70.06 -0.2539  0.0067  0.2606  1078.0027  0.097564 -436.628187 -436.618915 -436.617971 -436.662100  33.368 -1464.085801 -1470.711041 -1478.414969 -1368.974889
76368    gdb_76369              OC1C(O)C1(C#N)C#N       2.15643    1.459920    1.199260   4.4027   65.08 -0.2819 -0.0186  0.2634  1054.0666  0.087525 -452.735698 -452.726980 -452.726035 -452.769111  31.094 -1382.945750 -1389.029450 -1396.139754 -1293.898458
76369    gdb_76370             CC(=O)C1(C)C(O)C1O       1.94066    1.441130    1.396530   2.9326   72.14 -0.2308 -0.0098  0.2210  1113.8940  0.155517 -460.153140 -460.143042 -460.142097 -460.187975  37.057 -1804.741612 -1815.291293 -1825.959574 -1676.833942
76370    gdb_76371             CC(=O)C1(O)C(O)C1O       2.11875    1.505280    1.307990   3.3128   66.57 -0.2355 -0.0374  0.1981  1072.5964  0.131936 -496.091707 -496.082196 -496.081252 -496.125589  35.515 -1629.858619 -1638.998915 -1648.481831 -1514.467871
76371    gdb_76372     CC1(C(N)C1[NH3+])C([O-])=O       2.62365    1.213720    1.124650  13.7132   74.48 -0.1722 -0.0022  0.1701  1181.1329  0.159001 -456.297347 -456.287981 -456.287037 -456.331593  34.924 -1734.357692 -1745.366083 -1756.034991 -1605.720230
76372    gdb_76373     CC1(C([NH3+])C1O)C([O-])=O       2.63829    1.212410    1.122750  13.2651   70.80 -0.1778 -0.0166  0.1612  1163.6631  0.146399 -476.169941 -476.160528 -476.159584 -476.203994  34.797 -1666.680219 -1676.770564 -1686.846476 -1544.659212
76373    gdb_76374             CC1(C(O)C1O)C(N)=O       2.61081    1.200260    1.121970   2.2440   69.16 -0.2360  0.0318  0.2678  1174.4180  0.145296 -476.234089 -476.224009 -476.223065 -476.268833  36.899 -1706.933667 -1716.605463 -1726.681375 -1585.346268
76374    gdb_76375             CC1C(C)C1(C)C(C)=O       2.31292    1.142110    1.111100   2.6948   87.48 -0.2359 -0.0047  0.2312  1327.2120  0.202610 -388.315069 -388.304090 -388.303146 -388.350968  40.071 -2179.019982 -2192.572294 -2205.613186 -2025.550106
76375    gdb_76376             CC1C(C)C1(C)C(N)=O       2.34214    1.158240    1.125790   3.3207   83.62 -0.2394  0.0366  0.2760  1288.0311  0.192346 -404.386454 -404.375610 -404.374666 -404.421981  39.759 -2075.210541 -2087.958386 -2100.406282 -1927.884606
76376    gdb_76377     CC1C(C)C1([NH3+])C([O-])=O       2.39489    1.173370    1.147610   5.5291   75.63 -0.2436  0.0256  0.2692  1233.9952  0.169965 -440.318436 -440.308510 -440.307566 -440.353036  36.663 -1896.195401 -1907.741567 -1919.003471 -1761.402703
76377    gdb_76378             CC1C(C)C1(O)C(C)=O       2.40722    1.159260    1.135330   2.5751   80.72 -0.2334 -0.0090  0.2244  1274.5917  0.178558 -424.243785 -424.232963 -424.232019 -424.279432  39.049 -1997.955398 -2009.828496 -2021.683396 -1857.442328
76378    gdb_76379             CC1C(C)C1(O)C(N)=O       2.43788    1.176770    1.149600   2.9123   76.61 -0.2356  0.0320  0.2675  1235.6976  0.168885 -440.317200 -440.306834 -440.305890 -440.352132  38.179 -1895.419800 -1906.689862 -1917.951766 -1760.835435
76379    gdb_76380     CC1C([NH3+])C1(C)C([O-])=O       2.39231    1.181430    1.144430  14.5344   78.41 -0.1677 -0.0310  0.1367  1225.0501  0.169000 -440.234295 -440.223683 -440.222739 -440.270928  37.012 -1843.396166 -1854.511861 -1865.773765 -1709.879194
76380    gdb_76381     CC1C([NH3+])C1(N)C([O-])=O       2.49122    1.195650    1.143350   5.4338   72.27 -0.2426  0.0265  0.2691  1198.5324  0.159770 -456.366458 -456.356941 -456.355997 -456.400446  35.691 -1777.725467 -1788.639103 -1799.308011 -1648.926107
76381    gdb_76382     CC1C([NH3+])C1(O)C([O-])=O       2.54168    1.208580    1.151400   5.2663   68.91 -0.2486  0.0190  0.2676  1175.6938  0.146818 -476.245723 -476.236346 -476.235402 -476.279807  34.786 -1714.234106 -1724.347041 -1734.422953 -1592.232551
76382    gdb_76383             CC1C(O)C1(C)C(C)=O       2.42571    1.165370    1.113830   2.1385   80.08 -0.2385 -0.0076  0.2309  1268.1797  0.178847 -424.239573 -424.228843 -424.227899 -424.275114  38.888 -1995.312330 -2007.243159 -2019.098059 -1854.732744
76383    gdb_76384             CC1C(O)C1(C)C(N)=O       2.45783    1.181250    1.129680   2.4925   76.22 -0.2416  0.0341  0.2757  1228.9049  0.168434 -440.311296 -440.300595 -440.299650 -440.346821  38.635 -1891.714987 -1902.774833 -1914.036109 -1757.502734
76384    gdb_76385     CC1C(O)C1([NH3+])C([O-])=O       2.51828    1.204560    1.146360   5.4983   68.36 -0.2461  0.0211  0.2672  1175.0534  0.146634 -476.243469 -476.233915 -476.232970 -476.277628  35.159 -1712.819701 -1722.821567 -1732.896851 -1590.865209
76385    gdb_76386             CC1C(O)C1(O)C(C)=O       2.52473    1.192200    1.136240   2.7230   73.39 -0.2356 -0.0104  0.2252  1214.4597  0.155284 -460.168958 -460.158671 -460.157727 -460.204034  37.300 -1814.667549 -1825.098631 -1835.767539 -1686.911109
76386    gdb_76387             CC1C(O)C1(O)C(N)=O       2.55800    1.209520    1.152940   2.6122   69.17 -0.2366  0.0324  0.2689  1175.2480  0.145411 -476.242733 -476.232736 -476.231792 -476.277290  36.695 -1712.357854 -1722.081734 -1732.157646 -1590.653111
76387    gdb_76388             CC1N(C)C1(C)C(C)=O       2.33737    1.212050    1.123490   3.0018   83.84 -0.2197 -0.0075  0.2122  1275.7918  0.190100 -404.347017 -404.335875 -404.334931 -404.383444  39.608 -2050.463469 -2063.024316 -2075.472212 -1903.702291
76388    gdb_76389             CC1N(C)C1(C)C(N)=O       2.41356    1.226050    1.137490   3.4004   79.91 -0.2222  0.0337  0.2559  1237.8062  0.180559 -420.422801 -420.412272 -420.411328 -420.457874  38.677 -1949.414439 -1961.470770 -1973.325670 -1808.180989
76389    gdb_76390             NC(=O)C1(N)C(O)C1O       2.10393    1.556780    1.330170   4.7138   65.76 -0.2197  0.0120  0.2317  1049.4706  0.135536 -492.289410 -492.280340 -492.279396 -492.322563  35.011 -1593.043921 -1602.460321 -1611.943237 -1476.835529
76390    gdb_76391             NC(=O)C1(O)C(O)C1O       2.12094    1.548900    1.336790   4.4849   62.33 -0.2292  0.0031  0.2323  1032.0888  0.122585 -512.166363 -512.157424 -512.156480 -512.199381  34.397 -1528.101759 -1536.711810 -1545.601730 -1418.546218
76391    gdb_76392     [NH3+]C1(C(O)C1O)C([O-])=O       2.68231    1.215880    1.145510   5.2391   61.40 -0.2478  0.0196  0.2675  1120.4727  0.123598 -512.166218 -512.157314 -512.156370 -512.199611  33.322 -1528.010770 -1536.642784 -1545.532704 -1418.690545
76392    gdb_76393             NC1C(N)C1(N)C(N)=O       2.51693    1.185570    1.133890   1.4153   73.24 -0.2108  0.0248  0.2356  1196.7215  0.159966 -452.519871 -452.509474 -452.508530 -452.555275  38.145 -1713.118395 -1723.479196 -1734.148104 -1584.847398
76393    gdb_76394     NC1C([NH3+])C1(N)C([O-])=O       2.65175    1.258450    1.136250  11.8170   69.72 -0.1829  0.0164  0.1993  1145.2231  0.148076 -472.362553 -472.353727 -472.352783 -472.395943  33.465 -1626.670873 -1637.128938 -1647.204850 -1503.873637
76394    gdb_76395     NC1C([NH3+])C1(O)C([O-])=O       2.78149    1.246190    1.159110  11.9633   65.99 -0.1915  0.0085  0.2000  1120.0098  0.136001 -492.248184 -492.239639 -492.238694 -492.281401  32.113 -1567.174235 -1576.920077 -1586.402365 -1451.006003
76395    gdb_76396     NC1(C([NH3+])C1O)C([O-])=O       2.61320    1.199590    1.144270   4.8775   65.49 -0.2414  0.0268  0.2682  1148.1330  0.136038 -492.288747 -492.279428 -492.278484 -492.322554  34.628 -1592.627882 -1601.888032 -1611.370948 -1476.829881
76396    gdb_76397     [NH3+]C1C(O)C1(O)C([O-])=O       2.80017    1.245040    1.166450  11.1229   61.96 -0.2019 -0.0059  0.1960  1098.5894  0.122607 -512.122082 -512.113479 -512.112534 -512.155570  31.499 -1500.315033 -1509.135927 -1518.025220 -1391.054421
76397    gdb_76398              OC1C(O)C1(C)C1CC1       2.95427    1.082070    1.009850   2.0274   78.91 -0.2233  0.0549  0.2782  1294.6477  0.180813 -424.183422 -424.173640 -424.172696 -424.218001  37.083 -1960.077072 -1972.602779 -1984.457679 -1818.893822
76398    gdb_76399              CC1(C2CN2)C(O)C1O       2.71637    1.131980    1.122660   1.6111   74.81 -0.2347  0.0487  0.2834  1220.5432  0.169417 -440.224842 -440.215118 -440.214174 -440.259451  36.195 -1837.464324 -1849.137246 -1860.399150 -1702.677273
76399    gdb_76400              CC1(C2CO2)C(O)C1O       2.69423    1.163570    1.150080   1.2059   71.34 -0.2326  0.0515  0.2841  1186.6715  0.156617 -460.110494 -460.100834 -460.099890 -460.145092  35.419 -1777.980863 -1788.805393 -1799.474301 -1649.924474
76400    gdb_76401              CC1(C(O)C1O)N1CC1       2.96458    1.143220    1.061650   1.4578   75.95 -0.2234  0.0545  0.2779  1232.8775  0.168715 -440.218324 -440.208695 -440.207751 -440.252666  36.264 -1833.374220 -1845.106756 -1856.368660 -1698.419624
76401    gdb_76402              CC1C(C)C1(C)C1CC1       2.61592    1.088880    0.982280   0.1825   93.58 -0.2342  0.0814  0.3156  1409.0689  0.227332 -352.336788 -352.326031 -352.325087 -352.372800  40.235 -2328.982083 -2344.451435 -2358.678319 -2162.468178
76402    gdb_76403              CC1C(C)C1(C)C1CO1       2.40969    1.161910    1.121310   1.6438   85.97 -0.2508  0.0790  0.3298  1298.3969  0.203488 -388.264084 -388.253675 -388.252731 -388.299139  38.389 -2147.026436 -2160.936428 -2173.977320 -1993.026942
76403    gdb_76404              CC1C(C)C1(C)N1CC1       2.62459    1.149590    1.029390   0.9978   90.76 -0.2220  0.0786  0.3006  1347.4899  0.215247 -368.371728 -368.361169 -368.360225 -368.407435  39.379 -2202.303076 -2217.007495 -2230.641383 -2041.975154
76404    gdb_76405              CC1C(C)C1(O)C1CC1       2.75216    1.131380    1.007390   1.2242   86.74 -0.2358  0.0650  0.3008  1344.2337  0.203740 -388.267755 -388.257401 -388.256457 -388.302788  38.921 -2149.330022 -2163.274527 -2176.315419 -1995.316723
76405    gdb_76406              CC1C(C)C1(O)C1CN1       2.78090    1.138550    1.015460   1.8319   82.94 -0.2293  0.0529  0.2822  1313.0653  0.192828 -404.308291 -404.298128 -404.297184 -404.343121  37.834 -2026.162555 -2039.337734 -2051.785630 -1878.399246
76406    gdb_76407              CC1C(C)C1(O)C1CO1       2.54817    1.179810    1.119770   1.8985   78.94 -0.2463  0.0612  0.3075  1251.6991  0.179790 -424.190610 -424.180503 -424.179558 -424.225421  37.149 -1964.587607 -1976.909374 -1988.763646 -1823.549939
76407    gdb_76408              CC1C(O)C1(C)C1CC1       2.54716    1.128640    1.102750   1.2803   85.86 -0.2375  0.0738  0.3113  1304.6206  0.203817 -388.262856 -388.252499 -388.251554 -388.297933  38.875 -2146.255855 -2160.198477 -2173.238742 -1992.270166
76408    gdb_76409              CC1C(O)C1(C)C1CN1       2.59070    1.123430    1.101720   0.7493   82.01 -0.2364  0.0605  0.2969  1280.3094  0.192732 -404.302786 -404.292574 -404.291630 -404.337829  37.876 -2022.708118 -2035.852549 -2048.300445 -1875.078468
76409    gdb_76410              CC1C(O)C1(C)C1CO1       2.65625    1.115050    1.091060   0.8722   78.65 -0.2499  0.0711  0.3210  1267.8284  0.179988 -424.185754 -424.175655 -424.174711 -424.220862  37.037 -1961.540423 -1973.867210 -1985.722110 -1820.689126
76410    gdb_76411              CC1C(O)C1(C)N1CC1       2.77156    1.154110    1.049220   0.6618   83.34 -0.2221  0.0722  0.2943  1286.4798  0.191936 -404.296180 -404.286072 -404.285128 -404.330930  37.979 -2018.562794 -2031.772486 -2044.220382 -1870.749284
76411    gdb_76412              CC1C(O)C1(O)C1CC1       2.89329    1.144390    1.027610   2.2147   79.38 -0.2253  0.0554  0.2808  1281.4399  0.180445 -424.192760 -424.182852 -424.181908 -424.227491  37.239 -1965.936751 -1978.383392 -1990.238292 -1824.848883
76412    gdb_76413              CC1C(O)C1(O)C1CN1       2.92671    1.152770    1.036280   3.2932   75.65 -0.2269  0.0479  0.2748  1250.1073  0.169504 -440.234013 -440.224309 -440.223365 -440.268491  36.156 -1843.219209 -1854.904681 -1866.166585 -1708.349954
76413    gdb_76414              CC1C(O)C1(O)C1CO1       2.64113    1.190010    1.128310   2.5660   71.61 -0.2312  0.0445  0.2757  1196.1969  0.156551 -460.111538 -460.101878 -460.100934 -460.146056  35.460 -1778.635982 -1789.460513 -1800.129421 -1650.529393
76414    gdb_76415              CC1N(C)C1(C)C1CC1       2.51473    1.167210    1.151210   1.3229   89.89 -0.2123  0.0817  0.2939  1298.9833  0.215499 -368.375691 -368.365211 -368.364267 -368.410682  39.316 -2204.789895 -2219.543886 -2233.177774 -2044.012676
76415    gdb_76416              CC1N(C)C1(C)C1CO1       2.61278    1.166020    1.139560   2.3858   82.75 -0.2174  0.0786  0.2960  1259.9962  0.191540 -404.297144 -404.286857 -404.285913 -404.332215  37.581 -2019.167712 -2032.265080 -2044.712976 -1871.555633
76416    gdb_76417              OC1C(O)C1(O)C1CC1       3.14164    1.135810    1.046750   0.7227   71.57 -0.2366  0.0516  0.2882  1220.8132  0.158162 -460.118669 -460.109787 -460.108843 -460.152120  34.546 -1783.110749 -1794.423481 -1805.092389 -1654.334607
76417    gdb_76418              OC1C(O)C1(O)C1CN1       3.17307    1.135530    1.044840   3.5672   68.52 -0.2282  0.0356  0.2638  1200.0633  0.146601 -476.152393 -476.143442 -476.142497 -476.185931  34.053 -1655.668691 -1666.048945 -1676.124230 -1533.324517
76418    gdb_76419              OC1C(O)C1(O)C1CO1       2.92310    1.186920    1.158350   1.2214   63.85 -0.2501  0.0440  0.2941  1131.7098  0.134136 -496.040105 -496.031447 -496.030503 -496.073413  32.833 -1597.477899 -1607.153460 -1616.636376 -1481.726962
76419    gdb_76420               CC1(CC#C)C(O)C1O       3.02958    1.020550    0.955150   2.3589   77.24 -0.2328  0.0437  0.2765  1307.4048  0.155557 -422.965810 -422.955603 -422.954659 -423.000790  37.734 -1823.866204 -1834.348114 -1845.017022 -1696.305547
76420    gdb_76421               CC1(CC#N)C(O)C1O       3.05016    1.019060    0.955780   5.5886   72.26 -0.2472  0.0265  0.2736  1280.8040  0.145318 -439.074041 -439.064203 -439.063259 -439.108857  35.634 -1743.177959 -1753.002240 -1763.078152 -1621.891764
76421    gdb_76422               CC1C(C)C1(C)CC#C       2.71323    1.027670    0.934930   0.7250   91.77 -0.2538  0.0525  0.3063  1414.5768  0.202378 -351.120123 -351.109117 -351.108172 -351.155801  40.750 -2193.365466 -2206.901462 -2219.941727 -2040.012934
76422    gdb_76423               CC1C(C)C1(C)CC#N       2.72167    1.030420    0.938400   4.0725   86.67 -0.2744  0.0336  0.3080  1385.0787  0.192272 -367.229455 -367.218850 -367.217905 -367.264922  38.586 -2113.368108 -2126.266556 -2138.713824 -1966.260546
76423    gdb_76424               CC1C(C)C1(O)CC#C       2.86209    1.062770    0.959340   0.9378   84.80 -0.2420  0.0426  0.2847  1349.9576  0.178879 -387.049512 -387.038866 -387.037922 -387.084903  39.289 -2012.723195 -2024.707362 -2036.562262 -1872.305506
76424    gdb_76425               CC1C(C)C1(O)CC#N       2.86401    1.064200    0.959770   3.1818   79.72 -0.2628  0.0250  0.2878  1323.9449  0.168593 -403.157757 -403.147452 -403.146507 -403.193024  37.267 -1932.043735 -1943.352702 -1954.613979 -1797.925609
76425    gdb_76426               CC1C(O)C1(C)CC#C       2.89120    1.025510    0.948660   1.7946   84.78 -0.2464  0.0520  0.2984  1360.6686  0.178948 -387.043905 -387.033267 -387.032322 -387.079162  39.376 -2009.204752 -2021.193939 -2033.048211 -1868.702977
76426    gdb_76427               CC1C(O)C1(C)CC#N       2.90734    1.025380    0.950420   5.0366   79.69 -0.2611  0.0327  0.2938  1333.0059  0.168712 -403.152779 -403.142502 -403.141558 -403.187906  37.266 -1928.919995 -1940.246533 -1951.508437 -1794.714018
76427    gdb_76428               CC1C(O)C1(N)CC#N       2.99968    1.042590    0.959500   4.7139   76.18 -0.2322  0.0275  0.2597  1301.0589  0.157781 -419.197220 -419.187027 -419.186082 -419.232399  36.764 -1808.202952 -1818.693019 -1829.361300 -1680.406979
76428    gdb_76429               CC1C(O)C1(O)CC#C       3.04872    1.061180    0.973180   1.9908   77.74 -0.2316  0.0330  0.2647  1295.7059  0.155736 -422.972486 -422.962387 -422.961443 -423.007424  37.420 -1828.055454 -1838.605135 -1849.274043 -1700.468441
76429    gdb_76430               CC1C(O)C1(O)CC#N       3.04372    1.064270    0.968970   5.5025   72.45 -0.2546  0.0322  0.2868  1274.4413  0.145130 -439.079841 -439.069929 -439.068985 -439.114716  35.804 -1746.817511 -1756.595356 -1766.671268 -1625.568340
76430    gdb_76431               CC1N(C)C1(C)CC#C       2.90470    1.042230    0.963770   1.6340   88.66 -0.2155  0.0557  0.2712  1368.5571  0.190330 -367.154583 -367.143702 -367.142757 -367.190173  40.014 -2066.385254 -2079.110509 -2091.557778 -1919.354876
76431    gdb_76432               CC1N(C)C1(C)CC#N       2.91096    1.047940    0.969720   4.6526   83.57 -0.2302  0.0365  0.2666  1337.2464  0.180109 -383.264054 -383.253531 -383.252586 -383.299538  37.900 -1986.475121 -1998.535844 -2010.390116 -1845.755600
76432    gdb_76433               NC1(CC#N)C(O)C1O       3.14898    1.044130    0.974730   2.9993   68.49 -0.2531  0.0206  0.2737  1239.4410  0.135050 -455.125510 -455.116235 -455.115291 -455.159718  34.194 -1626.871048 -1636.159436 -1645.642353 -1511.580702
76433    gdb_76434               OC1C(O)C1(O)CC#C       2.71732    1.127950    1.071610   0.4626   68.90 -0.2502  0.0398  0.2901  1199.0585  0.133129 -458.898077 -458.888878 -458.887934 -458.931813  35.085 -1645.029904 -1654.366610 -1663.849526 -1529.803564
76434    gdb_76435               OC1C(O)C1(O)CC#N       2.73204    1.130170    1.077350   3.0889   64.16 -0.2668  0.0200  0.2868  1171.2335  0.122637 -475.005116 -474.996196 -474.995251 -475.038879  33.149 -1563.593668 -1572.216269 -1581.105562 -1454.761645
76435    gdb_76436               CC1(CC=O)C(O)C1O       3.16698    0.922130    0.878190   4.0312   72.37 -0.2409 -0.0225  0.2184  1375.8611  0.155416 -460.143478 -460.133251 -460.132307 -460.179109  36.586 -1798.678620 -1809.147353 -1819.816261 -1671.270448
76436    gdb_76437               CC1(NC=O)C(O)C1O       2.81423    1.173250    1.063180   1.5445   68.63 -0.2427  0.0210  0.2637  1188.3196  0.145125 -476.220729 -476.210807 -476.209862 -476.255586  35.842 -1698.550146 -1708.321089 -1718.396373 -1577.033656
76437    gdb_76438               CC1(OC=N)C(O)C1O       3.10148    0.991020    0.944410   4.3351   70.70 -0.2452  0.0194  0.2646  1312.1997  0.144271 -476.185206 -476.175229 -476.174285 -476.220189  35.883 -1676.259144 -1685.995574 -1696.071486 -1554.821720
76438    gdb_76439               CC1(OC=O)C(O)C1O       3.10365    0.986570    0.941170   4.4360   65.76 -0.2509  0.0008  0.2517  1289.1630  0.132030 -496.087957 -496.078161 -496.077216 -496.122705  34.893 -1627.505460 -1636.466916 -1645.949204 -1512.658135
76439    gdb_76440               CC1C(C)C1(C)CC=O       2.79762    0.936440    0.867570   2.9511   86.92 -0.2404 -0.0185  0.2218  1479.7271  0.202236 -388.297590 -388.286535 -388.285591 -388.334126  39.568 -2168.051753 -2181.556374 -2194.597266 -2014.981600
76440    gdb_76441               CC1C(C)C1(C)NC=O       2.56669    1.157500    1.023810   3.4487   83.48 -0.2406  0.0322  0.2729  1308.5205  0.191922 -404.371920 -404.361190 -404.360246 -404.407610  38.796 -2066.090325 -2078.909707 -2091.357603 -1918.866674
76441    gdb_76442               CC1C(C)C1(C)OC=O       2.75290    0.992280    0.922600   4.3508   80.24 -0.2641  0.0091  0.2732  1400.2433  0.179299 -424.244881 -424.234452 -424.233508 -424.280013  37.682 -1998.643148 -2010.762857 -2022.617757 -1857.806910
76442    gdb_76443               CC1C(C)C1(O)CC=O       2.76589    0.985820    0.906240   1.9910   79.82 -0.2412 -0.0238  0.2174  1406.3542  0.178417 -424.224429 -424.213544 -424.212600 -424.261040  38.444 -1985.809334 -1997.642899 -2009.497799 -1845.901182
76443    gdb_76444               CC1C(O)C1(C)CC=O       2.98498    0.930960    0.875660   3.8960   79.75 -0.2391 -0.0193  0.2198  1427.7271  0.178740 -424.221590 -424.210896 -424.209952 -424.257681  38.219 -1984.027836 -1995.981255 -2007.836155 -1843.793379
76444    gdb_76445               CC1C(O)C1(C)NC=O       2.32728    1.190950    1.117830   2.5038   76.63 -0.2294  0.0270  0.2564  1240.5688  0.168523 -440.292580 -440.282215 -440.281271 -440.327658  37.586 -1879.970528 -1891.241217 -1902.503122 -1745.477779
76445    gdb_76446               CC1C(O)C1(C)OC=N       2.93388    0.995750    0.938030   3.5907   78.19 -0.2515  0.0251  0.2767  1366.9218  0.167702 -440.265239 -440.254837 -440.253893 -440.300510  37.463 -1862.813805 -1874.061276 -1885.323180 -1728.442165
76446    gdb_76447               CC1C(O)C1(C)OC=O       2.92947    0.991790    0.936380   4.5541   73.15 -0.2607  0.0068  0.2674  1343.2721  0.155474 -460.168190 -460.157984 -460.157040 -460.203199  36.464 -1814.185622 -1824.667533 -1835.336441 -1686.387139
76447    gdb_76448               CC1C(O)C1(O)CC=O       2.99808    0.973090    0.911860   3.9028   72.46 -0.2308 -0.0173  0.2135  1359.3906  0.155213 -460.150230 -460.139920 -460.138976 -460.186133  36.686 -1802.915561 -1813.332210 -1824.001118 -1675.678071
76448    gdb_76449               CC1N(C)C1(C)CC=O       2.95834    0.966190    0.906350   3.3678   83.91 -0.2205 -0.0171  0.2034  1418.5470  0.190130 -404.332909 -404.321904 -404.320960 -404.369559  38.874 -2041.610572 -2054.257388 -2066.705284 -1894.989329
76449    gdb_76450               OC1C(O)C1(O)CC=O       3.18479    0.979850    0.923660   2.1559   64.78 -0.2457 -0.0272  0.2185  1293.3755  0.132798 -496.075017 -496.065667 -496.064723 -496.109963  34.063 -1619.385493 -1628.626818 -1638.109734 -1504.662416
76450    gdb_76451              CC1C(C)C1(C=O)C#C       2.14433    1.319320    1.202350   2.0865   84.51 -0.2480 -0.0294  0.2186  1188.8487  0.155566 -385.862894 -385.852852 -385.851908 -385.897167  36.991 -1895.961340 -1906.547417 -1917.216325 -1768.213058
76451    gdb_76452              CC1C(C)C1(C=O)C#N       2.13241    1.332270    1.210980   3.1663   78.87 -0.2715 -0.0480  0.2235  1161.2047  0.145434 -401.969620 -401.959974 -401.959030 -402.003683  34.784 -1814.328694 -1824.274085 -1834.349997 -1692.826009
76452    gdb_76453              CC1C(O)C1(C=O)C#C       2.29442    1.339400    1.217610   2.3694   77.74 -0.2409 -0.0418  0.1992  1128.6886  0.132362 -421.791296 -421.781931 -421.780987 -421.824860  34.997 -1714.699718 -1723.932885 -1733.415801 -1599.621470
76453    gdb_76454              CC1C(O)C1(C=O)C#N       2.28249    1.350170    1.226480   2.6872   72.26 -0.2701 -0.0598  0.2103  1101.7127  0.122162 -437.896966 -437.887981 -437.887036 -437.930334  32.841 -1632.404423 -1640.986863 -1649.876156 -1523.580557
76454    gdb_76455              CC1N(C)C1(C=O)C#C       2.23401    1.354290    1.214220   1.2600   81.83 -0.2362 -0.0415  0.1947  1154.3004  0.143348 -401.890809 -401.880884 -401.879940 -401.925007  36.203 -1764.874083 -1774.644398 -1784.720310 -1643.456111
76455    gdb_76456              CC1N(C)C1(C=O)C#N       2.21919    1.366780    1.222780   3.4294   76.17 -0.2579 -0.0607  0.1973  1127.5329  0.133100 -417.996277 -417.986718 -417.985774 -418.030290  34.099 -1682.452030 -1691.562834 -1701.045750 -1567.295344
76456    gdb_76457              OC1C(O)C1(C=O)C#C       2.44435    1.334640    1.249170   2.0406   71.02 -0.2494 -0.0518  0.1976  1072.2563  0.108875 -457.715007 -457.706092 -457.705148 -457.748097  33.498 -1530.494451 -1538.232264 -1546.529188 -1428.233702
76457    gdb_76458              OC1C(O)C1(C=O)C#N       2.42765    1.344560    1.258200   1.7096   65.61 -0.2790 -0.0704  0.2086  1045.9695  0.098605 -473.819681 -473.811109 -473.810165 -473.852638  31.383 -1447.574157 -1454.638026 -1462.341954 -1351.607323
76458    gdb_76459              CC1C(C)C1(C=O)C=O       2.13527    1.304680    1.189490   3.4082   78.53 -0.2445 -0.0333  0.2112  1187.4567  0.155940 -423.044653 -423.034747 -423.033803 -423.079179  35.519 -1873.340896 -1884.011686 -1894.680594 -1745.495350
76459    gdb_76460              CC1C(O)C1(C=O)C=O       1.81752    1.487440    1.155150   2.9699   71.63 -0.2454 -0.0322  0.2132  1157.3464  0.132564 -458.968207 -458.958619 -458.957675 -459.002645  34.121 -1689.037110 -1698.129715 -1707.612631 -1574.251281
76460    gdb_76461              CC1N(C)C1(C=O)C=O       2.21127    1.342400    1.203860   2.8000   75.52 -0.2386 -0.0469  0.1917  1151.8160  0.143848 -439.073500 -439.063722 -439.062778 -439.107864  34.803 -1742.838477 -1752.700408 -1762.776320 -1621.268648
76461    gdb_76462              OC1C(O)C1(C=O)C=O       2.35764    1.390020    1.273320   1.5392   65.48 -0.2635 -0.0581  0.2054  1046.7175  0.108885 -494.898321 -494.889396 -494.888452 -494.931827  32.273 -1508.849783 -1516.580694 -1524.877618 -1406.594054
76462    gdb_76463              CC1C(C)C11C2CC1C2       2.64460    1.437310    1.159290   0.0540   90.72 -0.2512  0.0823  0.3335  1193.5804  0.205892 -351.091095 -351.082198 -351.081254 -351.124245  35.006 -2175.150134 -2190.009548 -2203.050440 -2020.211260
76463    gdb_76464              CC1C(C)C11C2CC1O2       2.69158    1.430290    1.151560   1.9197   83.32 -0.2277  0.0784  0.3061  1163.7112  0.181122 -387.000875 -386.991978 -386.991034 -387.034259  34.064 -1982.203040 -1995.284720 -2007.139620 -1840.525940
76464    gdb_76465              CC1C(O)C11C2CC1C2       2.77950    1.434900    1.177890   1.4133   83.44 -0.2404  0.0655  0.3059  1139.9430  0.182293 -387.013209 -387.004537 -387.003593 -387.046245  33.755 -1989.942736 -2003.165605 -2015.020505 -1848.047263
76465    gdb_76466              CC1C(O)C11C2CC1O2       2.83524    1.433100    1.175100   1.3443   76.00 -0.2345  0.0679  0.3024  1107.3073  0.157856 -422.923625 -422.915135 -422.914191 -422.956578  32.591 -1797.394736 -1808.954080 -1819.622988 -1668.562119
76466    gdb_76467              CC1C(O)C11C2CN1C2       2.83999    1.458520    1.192180   1.6524   79.86 -0.2344  0.0564  0.2908  1111.7062  0.170603 -403.039067 -403.030535 -403.029591 -403.071958  32.974 -1857.564692 -1869.986233 -1881.248137 -1721.955605
76467    gdb_76468              CC1N(C)C11C2CC1O2       2.82961    1.470240    1.194570   2.4699   79.98 -0.2204  0.0794  0.2998  1117.1232  0.169304 -403.036423 -403.027721 -403.026776 -403.069501  33.248 -1855.905558 -1868.220422 -1879.481699 -1720.413815
76468    gdb_76469              OC1C(O)C11C2CC1C2       2.92557    1.436620    1.199970   1.6244   76.46 -0.2246  0.0509  0.2756  1086.5995  0.159274 -422.934483 -422.926416 -422.925472 -422.966899  31.934 -1804.208229 -1816.033009 -1826.701917 -1675.038639
76469    gdb_76470              OC1C(O)C11C2CC1O2       3.01010    1.419730    1.188390   1.8665   69.08 -0.2225  0.0431  0.2656  1058.8277  0.134613 -458.842495 -458.834538 -458.833594 -458.874926  30.885 -1610.151698 -1620.267771 -1629.750687 -1494.106459
76470    gdb_76471              OC1C(O)C11C2CN1C2       2.98701    1.462430    1.216330   1.6755   72.82 -0.2322  0.0396  0.2718  1057.4855  0.147489 -438.959598 -438.951625 -438.950681 -438.991951  31.214 -1671.363946 -1682.358532 -1692.434444 -1548.532197
76471    gdb_76472             CC1C(C)C11CC(=N)O1       3.10760    1.085510    0.995250   2.9893   81.86 -0.2429  0.0305  0.2734  1301.4754  0.169470 -403.141147 -403.131817 -403.130873 -403.175204  34.784 -1921.620811 -1933.541599 -1944.803503 -1786.743399
76472    gdb_76473             CC1C(C)C11CC(=O)C1       2.96756    1.041310    0.973400   2.9905   83.93 -0.2396 -0.0183  0.2213  1336.2579  0.179939 -387.092631 -387.082996 -387.082052 -387.127405  35.978 -2039.780755 -2052.399334 -2064.254234 -1898.975893
76473    gdb_76474             CC1C(C)C11CC(=O)N1       3.09810    1.054050    0.972170   3.9524   81.09 -0.2327  0.0391  0.2717  1314.1831  0.169359 -403.161991 -403.152427 -403.151483 -403.196414  35.455 -1934.700608 -1946.474560 -1957.736464 -1800.052865
76474    gdb_76475             CC1C(C)C11CC(=O)O1       3.12716    1.084170    0.991980   4.3381   76.53 -0.2645  0.0129  0.2774  1279.2560  0.157452 -423.045823 -423.036673 -423.035729 -423.079737  33.767 -1874.075081 -1885.220269 -1895.889177 -1745.845500
76475    gdb_76476             CC1C(O)C11CC(=N)O1       3.26305    1.093110    1.015150   3.8456   74.76 -0.2459  0.0300  0.2758  1241.8903  0.146032 -439.062808 -439.053893 -439.052949 -439.096374  33.382 -1736.129150 -1746.532622 -1756.608534 -1614.058570
76476    gdb_76477             CC1C(O)C11CC(=O)C1       3.11542    1.050660    0.995250   4.0641   76.88 -0.2393 -0.0174  0.2220  1274.9067  0.156519 -423.016248 -423.006988 -423.006044 -423.050513  34.596 -1855.516503 -1866.592664 -1877.261572 -1727.507177
76477    gdb_76478             CC1C(O)C11CC(=O)N1       3.25227    1.062190    0.992080   4.9593   74.02 -0.2358  0.0380  0.2738  1253.8872  0.145818 -439.084211 -439.075000 -439.074056 -439.118292  34.088 -1749.559725 -1759.777454 -1769.853366 -1627.812312
76478    gdb_76479             CC1C(O)C11CC(=O)O1       3.28367    1.092170    1.012150   4.9310   69.48 -0.2666  0.0119  0.2785  1219.4176  0.134021 -458.967541 -458.958805 -458.957861 -459.000970  32.356 -1688.619189 -1698.246432 -1707.729348 -1573.200204
76479    gdb_76480             CC1N(C)C11CC(=O)C1       3.14422    1.058780    0.998200   2.8781   80.80 -0.2270 -0.0222  0.2048  1292.4909  0.167948 -403.127086 -403.117618 -403.116674 -403.161541  35.218 -1912.797407 -1924.631599 -1935.893503 -1778.169743
76480    gdb_76481             OC1C(O)C11CC(=N)O1       3.49661    1.083240    1.025780   3.7505   67.43 -0.2404  0.0260  0.2663  1190.1085  0.122655 -474.981544 -474.973084 -474.972140 -475.014715  31.778 -1548.802026 -1557.713281 -1566.603201 -1439.598517
76481    gdb_76482             OC1C(O)C11CC(=O)C1       3.31822    1.043480    1.007130   4.0794   69.78 -0.2398 -0.0205  0.2193  1221.8820  0.133300 -458.937709 -458.928969 -458.928025 -458.971487  32.885 -1669.899340 -1679.524073 -1689.006989 -1554.699356
76482    gdb_76483             OC1C(O)C11CC(=O)N1       3.47485    1.054440    1.003130   4.7888   66.68 -0.2320  0.0307  0.2627  1201.0536  0.122544 -475.003583 -474.994874 -474.993930 -475.037071  32.443 -1562.631697 -1571.386702 -1580.276622 -1453.627109
76483    gdb_76484             OC1C(O)C11CC(=O)O1       3.52207    1.082090    1.022600   4.7379   62.24 -0.2526  0.0074  0.2600  1167.6157  0.110643 -494.886223 -494.877943 -494.876999 -494.919260  30.747 -1501.258179 -1509.393833 -1517.690757 -1398.708148
76484    gdb_76485              CC1C(C)C11CC(C)C1       2.84282    1.008060    0.932930   0.1028   94.18 -0.2456  0.0850  0.3306  1468.6279  0.227473 -352.345858 -352.335419 -352.334475 -352.381226  39.353 -2334.673590 -2350.342490 -2364.569374 -2167.755568
76485    gdb_76486              CC1C(C)C11CC(C)O1       2.87826    1.083520    0.975710   1.5101   86.80 -0.2157  0.0780  0.2937  1381.9924  0.203590 -388.272952 -388.262799 -388.261855 -388.308019  37.839 -2152.591186 -2166.661820 -2179.702712 -1998.599222
76486    gdb_76487              CC1C(C)C11CC(O)C1       2.89823    1.002850    0.928280   1.5244   86.55 -0.2515  0.0772  0.3287  1411.9821  0.204132 -388.270580 -388.260524 -388.259580 -388.305315  38.077 -2151.102735 -2165.234237 -2178.275129 -1996.902438
76487    gdb_76488              CC1C(O)C11CC(C)C1       3.00141    1.006170    0.945590   1.4283   86.98 -0.2397  0.0676  0.3073  1411.8337  0.204093 -388.269380 -388.259309 -388.258365 -388.304262  37.975 -2150.349724 -2164.471814 -2177.512706 -1996.241671
76488    gdb_76489              CC1C(O)C11CC(C)O1       3.01003    1.086050    0.991360   1.3315   79.67 -0.2194  0.0635  0.2829  1324.6052  0.180113 -424.195605 -424.185802 -424.184858 -424.230282  36.492 -1967.722014 -1980.234544 -1992.089444 -1826.600260
76489    gdb_76490              CC1C(O)C11CC(O)C1       3.04628    1.010090    0.948060   2.6754   79.49 -0.2434  0.0690  0.3124  1350.2752  0.180756 -424.194379 -424.184697 -424.183753 -424.228686  36.681 -1966.952688 -1979.541146 -1991.396046 -1825.598756
76490    gdb_76491              CC1CC2(C1)C(O)C2O       3.16150    1.008470    0.962300   1.6174   79.79 -0.2250  0.0543  0.2793  1353.6149  0.181156 -424.191076 -424.181622 -424.180678 -424.225334  36.121 -1964.880026 -1977.611556 -1989.466456 -1823.495346
76491    gdb_76492              CC1CC2(O1)C(O)C2O       3.19412    1.084230    1.006650   1.6241   72.26 -0.2149  0.0410  0.2559  1268.1553  0.156796 -460.115071 -460.105730 -460.104786 -460.149357  34.890 -1780.852972 -1791.877677 -1802.546585 -1652.600800
76492    gdb_76493              CC1N(C)C11CC(O)C1       3.07268    1.017940    0.952820   1.9783   83.33 -0.2173  0.0749  0.2922  1367.0942  0.192151 -404.304986 -404.295077 -404.294132 -404.339596  37.324 -2024.088638 -2037.423204 -2049.870473 -1876.187277
76493    gdb_76494              CN1CC2(C1)C(O)C2O       3.26034    1.030310    0.982510   1.4940   77.02 -0.2064  0.0503  0.2567  1312.5517  0.169338 -440.222034 -440.212658 -440.211714 -440.256129  35.129 -1835.702278 -1847.593574 -1858.855478 -1700.592688
76494    gdb_76495              OC1C(O)C11CC(O)C1       3.23304    1.001730    0.956470   3.0465   72.29 -0.2312  0.0507  0.2819  1298.2149  0.157628 -460.115791 -460.106648 -460.105704 -460.149612  34.928 -1781.304778 -1792.453731 -1803.122639 -1652.760815
76495    gdb_76496              CC1C(C)C11CC2CC12       2.80267    1.264510    1.116110   0.2406   90.14 -0.2331  0.0876  0.3207  1244.8244  0.205403 -351.117310 -351.108104 -351.107160 -351.150796  35.919 -2191.600283 -2206.265796 -2219.306688 -2036.872251
76496    gdb_76497              CC1C(C)C11CC2NC12       2.83274    1.268370    1.119670   1.5560   86.90 -0.2198  0.0862  0.3060  1222.5863  0.193935 -367.154342 -367.145249 -367.144305 -367.187801  35.186 -2066.234025 -2080.081266 -2092.529162 -1917.866424
76497    gdb_76498              CC1C(C)C11CC2OC12       2.85449    1.267620    1.120240   1.9139   82.75 -0.2433  0.0831  0.3263  1203.0518  0.181181 -387.038373 -387.029374 -387.028430 -387.071807  34.442 -2005.733372 -2018.751046 -2030.605946 -1864.087648
76498    gdb_76499              CC1C(C)C11CN2CC12       2.85903    1.267440    1.114080   1.7477   86.34 -0.2209  0.0789  0.2998  1223.7548  0.193832 -367.154264 -367.145184 -367.144240 -367.187718  34.981 -2066.185079 -2080.040478 -2092.488374 -1917.814341
76499    gdb_76500              CC1C(C)C11OC2CC12       2.89793    1.337120    1.173210   1.4198   83.17 -0.2214  0.0750  0.2964  1174.0716  0.181001 -387.034224 -387.025117 -387.024173 -387.067871  34.595 -2003.129837 -2016.079740 -2027.934640 -1861.617773
76500    gdb_76501              CC1C(O)C11CC2CC12       2.94644    1.263700    1.130230   1.4992   82.90 -0.2315  0.0686  0.3002  1190.3673  0.181993 -387.040559 -387.031696 -387.030751 -387.073716  34.534 -2007.105107 -2020.208122 -2032.062395 -1865.285563
76501    gdb_76502              CC1C(O)C11CC2CN12       2.93074    1.330190    1.174290   1.6128   79.18 -0.2285  0.0654  0.2939  1142.3603  0.170261 -403.080470 -403.071750 -403.070805 -403.113467  33.711 -1883.545447 -1895.849016 -1907.110293 -1748.002876
76502    gdb_76503              CC1C(O)C11CC2NC12       2.95845    1.279290    1.140430   1.5078   79.75 -0.2201  0.0721  0.2922  1164.6146  0.170531 -403.077850 -403.069121 -403.068176 -403.110926  33.795 -1881.901374 -1894.199295 -1905.460571 -1746.408375
76503    gdb_76504              CC1C(O)C11CC2OC12       2.98150    1.278510    1.141100   2.1374   75.65 -0.2416  0.0668  0.3084  1145.1178  0.157752 -422.961699 -422.953061 -422.952117 -422.994762  33.050 -1821.286514 -1832.752986 -1843.421894 -1692.522922
76504    gdb_76505              CC1C(O)C11CN2CC12       2.99330    1.278520    1.136200   2.9258   79.27 -0.2210  0.0657  0.2867  1165.4422  0.170395 -403.077540 -403.068810 -403.067866 -403.110648  33.600 -1881.706846 -1894.004140 -1905.266044 -1746.233928
76505    gdb_76506              CC1C(O)C11OC2CC12       3.00031    1.363050    1.202400   2.6195   75.73 -0.2324  0.0593  0.2917  1111.6382  0.157933 -422.957255 -422.948735 -422.947791 -422.990204  32.855 -1818.497864 -1830.038382 -1840.707290 -1689.662736
76506    gdb_76507              CC1N(C)C11CC2NC12       2.97306    1.291670    1.152390   1.1631   83.57 -0.2127  0.0813  0.2940  1181.4016  0.181914 -383.189245 -383.180273 -383.179329 -383.222588  34.441 -1939.531800 -1952.565790 -1964.420690 -1797.468783
76507    gdb_76508              CC1N(C)C11CC2OC12       2.99496    1.291670    1.153510   1.9142   79.44 -0.2218  0.0820  0.3038  1161.7448  0.169145 -403.072510 -403.063627 -403.062682 -403.105839  33.694 -1878.550475 -1890.751760 -1902.013037 -1743.216237
76508    gdb_76509              OC1C(O)C11CC2CC12       3.13099    1.264580    1.152470   1.9221   75.68 -0.2176  0.0528  0.2703  1135.5258  0.158734 -422.961836 -422.953459 -422.952514 -422.994550  32.901 -1821.372483 -1833.002735 -1843.671015 -1692.389890
76509    gdb_76510              OC1C(O)C11CC2CN12       3.14146    1.315410    1.191230   1.0847   71.91 -0.2259  0.0443  0.2702  1091.8981  0.146958 -439.000779 -438.992505 -438.991561 -439.033410  32.095 -1697.205395 -1708.011100 -1718.087012 -1574.548093
76510    gdb_76511              OC1C(O)C11CC2NC12       3.18414    1.263960    1.155220   1.4008   72.56 -0.2241  0.0529  0.2770  1114.1587  0.147290 -438.998754 -438.990538 -438.989594 -439.031381  32.065 -1695.934689 -1706.776789 -1716.852701 -1573.274877
76511    gdb_76512              OC1C(O)C11CC2OC12       3.22499    1.259990    1.153990   0.6523   68.01 -0.2402  0.0511  0.2913  1093.9700  0.134486 -458.884509 -458.876358 -458.875414 -458.917133  31.397 -1636.515862 -1646.510197 -1655.993113 -1520.591731
76512    gdb_76513              OC1C(O)C11CN2CC12       3.20225    1.266820    1.150810   2.5451   72.01 -0.2161  0.0454  0.2615  1114.6918  0.147182 -438.997807 -438.989574 -438.988630 -439.030458  31.931 -1695.340438 -1706.171871 -1716.247783 -1572.695686
76513    gdb_76514              OC1C(O)C11OC2CC12       3.30893    1.327620    1.221300   3.0274   68.39 -0.2243  0.0437  0.2680  1062.7100  0.134665 -458.876034 -458.868072 -458.867128 -458.908357  31.114 -1631.197723 -1641.310658 -1650.793574 -1515.084712
76514    gdb_76515               CC1C(C)C11CC=CC1       2.66895    1.191600    1.152070   0.1861   90.85 -0.2290  0.0340  0.2631  1260.2447  0.205908 -351.162129 -351.152798 -351.151853 -351.196413  35.897 -2219.724609 -2234.311683 -2247.351947 -2065.497329
76515    gdb_76516               CC1C(C)C11CN=CO1       2.78000    1.253270    1.187410   2.0157   79.34 -0.2302  0.0267  0.2568  1175.6915  0.170840 -403.154669 -403.145719 -403.144775 -403.188348  33.311 -1930.105987 -1942.265229 -1953.527133 -1794.991377
76516    gdb_76517               CC1C(O)C11CC=CC1       2.79999    1.209370    1.181800   1.3981   83.68 -0.2297  0.0345  0.2642  1197.8340  0.182374 -387.087033 -387.078017 -387.077073 -387.120715  34.602 -2036.267960 -2049.274967 -2061.129867 -1894.777858
76517    gdb_76518               CC1C(O)C11CN=CO1       2.91024    1.266450    1.218320   3.0767   72.25 -0.2327  0.0258  0.2586  1116.0969  0.147383 -439.077355 -439.068795 -439.067851 -439.110554  31.941 -1745.257524 -1755.883761 -1765.959673 -1622.956647
76518    gdb_76519               OC1C(O)C11CC=CC1       2.96927    1.206240    1.196070   1.9062   76.44 -0.2270  0.0318  0.2588  1144.8310  0.159369 -423.009551 -423.001144 -423.000200 -423.042546  32.761 -1851.314075 -1862.925501 -1873.594409 -1722.507812
76519    gdb_76520               OC1C(O)C11CN=CO1       3.09415    1.259230    1.238870   3.2432   65.10 -0.2311  0.0220  0.2531  1063.0324  0.124069 -474.997239 -474.989168 -474.988224 -475.029978  30.290 -1558.650780 -1567.806136 -1576.696056 -1449.176187
76520    gdb_76521               CC1C(C)C11CCC1=O       2.39626    1.201270    1.181620   3.0545   85.28 -0.2303 -0.0130  0.2173  1238.4649  0.180818 -387.099492 -387.089842 -387.088898 -387.134033  35.621 -2044.086095 -2056.695260 -2068.550161 -1903.135023
76521    gdb_76522               CC1C(C)C11CNC1=O       2.49362    1.187690    1.183150   3.6755   81.07 -0.2412  0.0377  0.2789  1216.8251  0.169990 -403.164593 -403.154837 -403.153893 -403.200287  34.978 -1936.333387 -1947.986856 -1959.248760 -1802.483207
76522    gdb_76523               CC1C(C)C11COC1=N       2.52447    1.187230    1.183930   2.8568   81.64 -0.2511  0.0292  0.2803  1218.0481  0.170265 -403.141309 -403.132035 -403.131091 -403.175241  34.357 -1921.722467 -1933.678396 -1944.940300 -1786.766617
76523    gdb_76524               CC1C(C)C11COC1=O       2.54275    1.186810    1.179220   4.5773   76.49 -0.2641  0.0122  0.2762  1199.5996  0.158404 -423.046464 -423.037365 -423.036421 -423.080321  33.233 -1874.477315 -1885.654505 -1896.323413 -1746.211965
76524    gdb_76525               CC1C(C)C11NCC1=O       2.45571    1.216040    1.201160   2.6974   81.81 -0.2281 -0.0190  0.2091  1207.4233  0.169408 -403.135071 -403.125479 -403.124535 -403.169649  34.927 -1917.808066 -1929.564447 -1940.826351 -1783.257586
76525    gdb_76526               CC1C(C)C11OCC1=O       2.50373    1.225890    1.222450   1.6586   78.51 -0.2424 -0.0265  0.2159  1181.6662  0.156633 -423.014765 -423.005284 -423.004340 -423.049273  34.089 -1854.585907 -1865.523389 -1876.192297 -1726.729065
76526    gdb_76527               CC1C(O)C11CCC1=O       2.51160    1.225490    1.181230   2.9702   78.00 -0.2321 -0.0155  0.2165  1183.0174  0.157237 -423.021782 -423.012447 -423.011502 -423.056001  34.316 -1858.989137 -1870.018236 -1880.686516 -1730.950946
76527    gdb_76528               CC1C(O)C11CNC1=O       2.61998    1.208100    1.186350   3.3211   73.90 -0.2417  0.0339  0.2755  1160.9185  0.146652 -439.086914 -439.077655 -439.076711 -439.121003  33.577 -1751.255882 -1761.443491 -1771.519403 -1629.513489
76528    gdb_76529               CC1C(O)C11COC1=N       2.65142    1.210650    1.187130   3.0470   74.43 -0.2532  0.0266  0.2799  1161.6496  0.146670 -439.063730 -439.054752 -439.053808 -439.097419  33.046 -1736.707714 -1747.071652 -1757.147564 -1614.714316
76529    gdb_76530               CC1C(O)C11COC1=O       2.67267    1.205650    1.184970   4.9045   69.36 -0.2631  0.0095  0.2726  1143.7195  0.134854 -458.968338 -458.959571 -458.958627 -459.001869  31.890 -1689.119314 -1698.727104 -1708.210020 -1573.764334
76530    gdb_76531               CC1C(O)C11NCC1=O       2.57610    1.248200    1.199840   2.7936   74.56 -0.2268 -0.0212  0.2056  1150.7348  0.145799 -439.057706 -439.048437 -439.047493 -439.091870  33.616 -1732.927599 -1743.108933 -1753.184845 -1611.232269
76531    gdb_76532               CC1C(O)C11OCC1=O       2.62631    1.269620    1.215090   1.3971   71.32 -0.2475 -0.0353  0.2122  1122.4078  0.133356 -458.936426 -458.927511 -458.926567 -458.970222  32.449 -1669.094246 -1678.609165 -1688.092081 -1553.905557
76532    gdb_76533               CC1N(C)C11CCC1=O       2.51748    1.229700    1.190460   3.9709   82.13 -0.2212 -0.0229  0.1984  1203.0247  0.168687 -403.128340 -403.118845 -403.117901 -403.162661  34.894 -1913.584303 -1925.401552 -1936.663456 -1778.872553
76533    gdb_76534               CC1N(C)C11CNC1=O       2.62285    1.213630    1.197070   4.7160   77.90 -0.2247  0.0257  0.2504  1180.8056  0.157904 -419.194061 -419.184579 -419.183635 -419.228312  34.259 -1806.220651 -1817.156877 -1827.825785 -1677.842349
76534    gdb_76535               CC1N(C)C11COC1=N       2.65664    1.215400    1.199890   3.6584   78.66 -0.2359  0.0181  0.2541  1180.8851  0.157987 -419.170778 -419.161582 -419.160638 -419.204667  33.666 -1791.610359 -1802.726053 -1813.394961 -1663.004899
76535    gdb_76536               CC1N(C)C11COC1=O       2.67431    1.211480    1.196180   5.1750   73.40 -0.2425  0.0006  0.2431  1163.3181  0.146216 -439.075358 -439.066378 -439.065434 -439.109069  32.528 -1744.004388 -1754.367072 -1764.442984 -1622.024796
76536    gdb_76537               OC1C(O)C11CCC1=O       2.66195    1.235640    1.170260   2.9136   71.24 -0.2298 -0.0178  0.2120  1133.0907  0.134124 -458.943027 -458.934259 -458.933315 -458.976719  32.506 -1673.236433 -1682.843596 -1692.326512 -1557.982483
76537    gdb_76538               OC1C(O)C11CNC1=O       2.78683    1.215870    1.172120   3.2374   66.82 -0.2382  0.0306  0.2688  1112.4201  0.123306 -475.007209 -474.998400 -474.997456 -475.041063  31.900 -1564.907045 -1573.599299 -1582.489219 -1456.132124
76538    gdb_76539               OC1C(O)C11COC1=N       2.81837    1.216630    1.177470   3.0335   67.35 -0.2465  0.0234  0.2699  1112.6393  0.123495 -474.983653 -474.975219 -474.974275 -475.016850  31.286 -1550.125443 -1559.053013 -1567.942933 -1440.938249
76539    gdb_76540               OC1C(O)C11COC1=O       2.84328    1.208680    1.175340   4.7952   62.40 -0.2550  0.0060  0.2609  1095.3980  0.111548 -494.887994 -494.879718 -494.878774 -494.921144  30.189 -1502.369498 -1510.507662 -1518.804586 -1399.890375
76540    gdb_76541               OC1C(O)C11NCC1=O       2.74547    1.258180    1.180890   2.3717   67.77 -0.2252 -0.0239  0.2013  1103.7585  0.122826 -474.975592 -474.967069 -474.966125 -475.008906  31.615 -1545.067093 -1553.938815 -1562.828735 -1435.953318
76541    gdb_76542               OC1C(O)C11OCC1=O       2.81346    1.274730    1.198670   1.8598   64.39 -0.2422 -0.0389  0.2033  1075.5278  0.110194 -494.855392 -494.847074 -494.846130 -494.888539  30.624 -1481.911449 -1490.023258 -1498.320182 -1379.430444
76542    gdb_76543                CC1C(C)C11CCC1C       2.27902    1.195610    1.129530   0.0532   93.41 -0.2459  0.0850  0.3309  1334.6144  0.227719 -352.345339 -352.334931 -352.333986 -352.380378  39.288 -2334.347913 -2350.036265 -2364.262522 -2167.223441
76543    gdb_76544                CC1C(C)C11CCC1O       2.31575    1.202300    1.142490   1.4983   86.19 -0.2427  0.0757  0.3184  1281.6427  0.204399 -388.272493 -388.262395 -388.261451 -388.307196  37.970 -2152.303159 -2166.408307 -2179.449199 -1998.082782
76544    gdb_76545                CC1C(C)C11COC1C       2.40465    1.217210    1.099590   1.8990   86.00 -0.2364  0.0751  0.3115  1294.4298  0.203888 -388.268111 -388.257951 -388.257007 -388.302984  37.581 -2149.553415 -2163.619657 -2176.660549 -1995.439714
76545    gdb_76546                CC1C(C)C11OCC1C       2.40459    1.262550    1.142780   1.5746   86.29 -0.2188  0.0759  0.2947  1272.4629  0.203765 -388.268234 -388.257921 -388.256977 -388.303612  37.678 -2149.630598 -2163.600831 -2176.641723 -1995.833790
76546    gdb_76547                CC1C(C)C11OCC1O       2.43005    1.271590    1.166230   2.2279   79.70 -0.2218  0.0631  0.2849  1218.3786  0.180179 -424.190872 -424.180807 -424.179863 -424.225885  36.520 -1964.752014 -1977.100136 -1988.955036 -1823.841103
76547    gdb_76548                CC1C(O)C11CCC1C       2.42088    1.240300    1.091600   1.3634   85.98 -0.2401  0.0673  0.3074  1280.7927  0.204128 -388.268260 -388.258105 -388.257160 -388.303765  37.944 -2149.646914 -2163.716293 -2176.756557 -1995.929799
76548    gdb_76549                CC1C(O)C11CCC1O       2.41626    1.214890    1.138830   1.2794   78.92 -0.2415  0.0634  0.3050  1227.5930  0.180946 -424.195179 -424.185424 -424.184480 -424.229559  36.611 -1967.454696 -1979.997345 -1991.852245 -1826.146571
76549    gdb_76550                CC1C(O)C11COC1C       2.50348    1.234690    1.108390   3.0152   78.85 -0.2367  0.0638  0.3005  1236.7951  0.180465 -424.190953 -424.181165 -424.180221 -424.225432  36.195 -1964.802843 -1977.324785 -1989.179685 -1823.556842
76550    gdb_76551                CC1C(O)C11OCC1C       2.48715    1.312690    1.141870   2.8285   78.82 -0.2305  0.0601  0.2906  1210.2041  0.180713 -424.191247 -424.181502 -424.180558 -424.225926  35.940 -1964.987330 -1977.536255 -1989.391155 -1823.866831
76551    gdb_76552                CC1C(O)C11OCC1O       2.51547    1.320140    1.160200   3.5067   72.29 -0.2341  0.0530  0.2871  1158.4672  0.156856 -460.113249 -460.103646 -460.102702 -460.147945  34.920 -1779.709650 -1790.569949 -1801.238857 -1651.714757
76552    gdb_76553                CC1CCC11C(O)C1O       2.24067    1.415410    1.225880   1.6477   78.91 -0.2236  0.0503  0.2739  1161.0741  0.181155 -424.188830 -424.179329 -424.178385 -424.222988  36.202 -1963.470641 -1976.172678 -1988.027578 -1822.023210
76553    gdb_76554                CC1COC11C(O)C1O       2.30557    1.434570    1.223800   1.8268   71.37 -0.2167  0.0361  0.2528  1122.7454  0.157184 -460.108406 -460.099085 -460.098141 -460.142548  34.681 -1776.670624 -1787.707880 -1798.376788 -1648.328091
76554    gdb_76555                CC1N(C)C11CCC1O       2.41144    1.223750    1.173630   1.2235   83.15 -0.2139  0.0715  0.2855  1242.0368  0.192444 -404.307021 -404.297059 -404.296115 -404.341494  37.231 -2025.365619 -2038.666927 -2051.114823 -1877.378289
76555    gdb_76556                CC1N(C)C11COC1C       2.49489    1.235680    1.131990   1.8923   82.89 -0.2246  0.0740  0.2986  1255.3984  0.191857 -404.303384 -404.293348 -404.292404 -404.338097  36.848 -2023.083368 -2036.338241 -2048.786137 -1875.246641
76556    gdb_76557                CC1OCC11C(O)C1O       2.36778    1.393570    1.206720   2.9722   71.60 -0.2324  0.0416  0.2740  1126.6191  0.157281 -460.110504 -460.101237 -460.100292 -460.144526  34.487 -1777.987138 -1789.058279 -1799.726560 -1649.569304
76557    gdb_76558                OC1C(O)C11CCC1O       2.54753    1.224020    1.147260   2.0839   71.74 -0.2254  0.0492  0.2746  1174.7821  0.157753 -460.116695 -460.107445 -460.106501 -460.150691  34.915 -1781.872046 -1792.953855 -1803.622763 -1653.437897
76558    gdb_76559                OC1C(O)C11NCC1O       2.68555    1.257400    1.179480   1.4969   67.97 -0.2286  0.0519  0.2805  1128.3906  0.147244 -476.160602 -476.151895 -476.150951 -476.194054  33.145 -1660.819913 -1671.353279 -1681.429191 -1538.421772
76559    gdb_76560                OC1C(O)C11OCC1O       2.71979    1.251650    1.199580   2.2737   64.51 -0.2329  0.0355  0.2684  1110.5588  0.134246 -496.034537 -496.025812 -496.024868 -496.067955  32.704 -1593.983929 -1603.617447 -1613.100363 -1478.302017
76560    gdb_76561               CC1C(C)C11CCC=C1       2.67173    1.185380    1.143070   0.2904   93.04 -0.2112  0.0329  0.2440  1269.9786  0.205955 -351.164339 -351.154855 -351.153911 -351.198762  36.085 -2221.111404 -2235.602469 -2248.643361 -2066.971348
76561    gdb_76562               CC1C(C)C11COC=N1       2.77962    1.245000    1.185440   1.5510   80.48 -0.2234  0.0248  0.2482  1176.9633  0.171106 -403.155792 -403.146875 -403.145931 -403.189395  33.228 -1930.810680 -1942.990630 -1954.252534 -1795.648379
76562    gdb_76563               CC1C(C)C11OCC=C1       2.74051    1.273180    1.224230   1.2039   86.72 -0.2042  0.0186  0.2229  1185.0524  0.181561 -387.085206 -387.075942 -387.074998 -387.119185  34.673 -2035.121501 -2047.972885 -2059.827785 -1893.817769
76563    gdb_76564               CC1C(O)C11CCC=C1       2.80286    1.198110    1.170090   1.3073   85.66 -0.2142  0.0301  0.2444  1209.7319  0.182560 -387.088264 -387.079178 -387.078234 -387.122058  34.709 -2037.040424 -2050.003505 -2061.858405 -1895.620603
76564    gdb_76565               CC1C(O)C11COC=N1       2.91809    1.258500    1.217920   1.9632   73.18 -0.2259  0.0229  0.2488  1116.4033  0.147677 -439.079647 -439.071105 -439.070160 -439.112797  31.849 -1746.695774 -1757.333307 -1767.408591 -1624.364150
76565    gdb_76566               CC1C(O)C11OCC=C1       2.85354    1.294750    1.256770   2.6334   79.07 -0.2144  0.0094  0.2238  1122.8260  0.158389 -423.008666 -422.999904 -422.998960 -423.042125  33.013 -1850.758729 -1862.147390 -1872.816298 -1722.243631
76566    gdb_76567               OC1C(O)C11CCC=C1       2.97478    1.191970    1.184730   1.7921   78.36 -0.2102  0.0269  0.2371  1157.4235  0.159450 -423.010381 -423.001836 -423.000892 -423.043679  32.935 -1851.834907 -1863.359738 -1874.028646 -1723.218780
76567    gdb_76568               OC1C(O)C11COC=N1       3.10951    1.251430    1.238610   2.2318   65.94 -0.2230  0.0192  0.2423  1063.2165  0.124449 -475.000685 -474.992667 -474.991723 -475.033317  30.139 -1560.813176 -1570.001790 -1578.891710 -1451.271440
76568    gdb_76569               OC1C(O)C11OCC=C1       3.08443    1.292420    1.252500   3.0028   71.90 -0.2100  0.0052  0.2152  1074.5935  0.135276 -458.928660 -458.920550 -458.919606 -458.961283  31.163 -1664.221011 -1674.241075 -1683.723991 -1548.296254
76569    gdb_76570                CC1C(C)C11CCCC1       2.55806    1.154140    1.103480   0.0368   92.87 -0.2469  0.0845  0.3314  1330.4355  0.229976 -352.369342 -352.359655 -352.358711 -352.403825  37.437 -2349.410011 -2365.550798 -2379.777682 -2181.936644
76570    gdb_76571                CC1C(C)C11CCCO1       2.62419    1.199600    1.138760   1.3293   86.12 -0.2184  0.0845  0.3029  1269.7659  0.205723 -388.291667 -388.282087 -388.281143 -388.326408  36.079 -2164.335017 -2178.765214 -2191.806106 -2010.138485
76571    gdb_76572                CC1C(C)C11CCOC1       2.65012    1.161860    1.103810   1.5987   85.61 -0.2444  0.0831  0.3275  1282.7681  0.206130 -388.287628 -388.278125 -388.277181 -388.322146  35.757 -2161.800508 -2176.279023 -2189.319915 -2007.464042
76572    gdb_76573                CC1C(C)C11COCO1       2.69374    1.222320    1.155090   1.5330   78.65 -0.2357  0.0751  0.3109  1214.8617  0.181865 -424.212839 -424.203486 -424.202542 -424.247431  34.355 -1978.536505 -1991.331413 -2003.186313 -1837.361412
76573    gdb_76574                CC1C(O)C11CCCC1       2.68118    1.164830    1.136010   1.2162   85.77 -0.2436  0.0745  0.3181  1267.4941  0.206396 -388.294471 -388.285062 -388.284117 -388.328683  36.157 -2166.094552 -2180.632053 -2193.672318 -2011.566068
76574    gdb_76575                CC1C(O)C11CCCO1       2.74613    1.214620    1.174740   0.8897   78.85 -0.2247  0.0709  0.2956  1205.5428  0.182390 -424.215847 -424.206658 -424.205714 -424.249842  34.681 -1980.424052 -1993.321872 -2005.176772 -1838.874336
76575    gdb_76576                CC1C(O)C11CCOC1       2.77327    1.179320    1.126010   2.3560   78.54 -0.2431  0.0674  0.3105  1220.7674  0.182619 -424.212079 -424.202920 -424.201976 -424.246224  34.418 -1978.059598 -1990.976243 -2002.831143 -1836.604009
76576    gdb_76577                CC1C(O)C11COCO1       2.82840    1.233470    1.186950   2.3062   71.53 -0.2395  0.0614  0.3009  1154.0857  0.158436 -460.136616 -460.127624 -460.126680 -460.170628  33.000 -1794.372653 -1805.616359 -1816.285267 -1665.948544
76577    gdb_76578                CC1N(C)C11CCOC1       2.80384    1.180620    1.131500   2.4017   82.46 -0.2182  0.0811  0.2993  1241.6475  0.194088 -404.322371 -404.313034 -404.312089 -404.356475  35.042 -2034.997882 -2048.691383 -2061.138652 -1886.779001
76578    gdb_76579                OC1C(O)C11CCCC1       2.83204    1.163960    1.138340   1.7905   78.44 -0.2258  0.0564  0.2822  1216.8167  0.183339 -424.216826 -424.208022 -424.207078 -424.250330  34.356 -1981.038383 -1994.177794 -2006.032694 -1839.180561
76579    gdb_76580                OC1C(O)C11CCCO1       2.90005    1.205060    1.188930   1.0966   71.44 -0.2143  0.0495  0.2638  1153.9944  0.159200 -460.136500 -460.127849 -460.126905 -460.169949  32.992 -1794.299862 -1805.757549 -1816.426457 -1665.522465
76580    gdb_76581                OC1C(O)C11CCOC1       2.94484    1.167220    1.141870   2.1814   71.32 -0.2349  0.0497  0.2846  1169.1899  0.159408 -460.134029 -460.125401 -460.124456 -460.167556  32.705 -1792.749287 -1804.221407 -1814.889687 -1664.020836
76581    gdb_76582                OC1C(O)C11COCO1       2.99650    1.223680    1.202470   2.2991   64.22 -0.2284  0.0392  0.2676  1102.4846  0.135273 -496.056453 -496.048029 -496.047085 -496.089806  31.283 -1607.736416 -1617.558815 -1627.041731 -1492.013717
76582    gdb_76583                CC1C(C#CC#C)N1C       3.35477    0.811270    0.772560   1.1024   97.50 -0.2213 -0.0209  0.2003  1545.2261  0.144573 -364.729581 -364.719656 -364.718712 -364.764565  36.040 -1800.377914 -1810.148857 -1820.224769 -1679.709189
76583    gdb_76584                CC1C(C#CC#N)N1C       3.34849    0.810610    0.771550   4.5077   90.05 -0.2441 -0.0472  0.1968  1514.3010  0.134475 -380.829776 -380.820263 -380.819319 -380.864610  33.696 -1714.647007 -1723.787303 -1733.270219 -1600.261529
76584    gdb_76585                CC1C(C)C1C#CC#C       3.13823    0.807650    0.763980   1.6042  100.71 -0.2256 -0.0103  0.2153  1583.7813  0.156558 -348.699275 -348.689190 -348.688246 -348.734443  36.900 -1929.964798 -1940.524519 -1951.193427 -1803.034160
76585    gdb_76586                CC1C(C)C1C#CC#N       3.13665    0.806930    0.763100   5.8385   93.15 -0.2597 -0.0363  0.2234  1552.3969  0.146485 -364.800875 -364.791208 -364.790263 -364.835901  34.537 -1845.115541 -1855.048381 -1865.123665 -1724.473171
76586    gdb_76587                CC1C(O)C1C#CC#C       3.35178    0.810640    0.776010   1.1318   93.65 -0.2302 -0.0161  0.2141  1526.0771  0.132716 -384.622580 -384.612656 -384.611712 -384.657810  35.699 -1745.504762 -1754.387780 -1763.870696 -1631.727968
76587    gdb_76588                CC1C(O)C1C#CC#N       3.35057    0.805580    0.771330   5.5306   86.37 -0.2576 -0.0387  0.2189  1501.3990  0.122917 -400.723371 -400.714055 -400.713111 -400.758031  33.171 -1660.147851 -1668.523213 -1677.413133 -1552.390750
76588    gdb_76589                OC1C(O)C1C#CC#C       3.57580    0.815770    0.796050   1.8490   86.42 -0.2298 -0.0226  0.2071  1460.6025  0.109656 -420.544896 -420.535724 -420.534780 -420.579132  33.777 -1560.424120 -1568.001291 -1576.298215 -1459.138520
76589    gdb_76590                OC1C(O)C1C#CC#N       3.54708    0.808780    0.783350   6.8117   79.12 -0.2533 -0.0389  0.2143  1446.9300  0.099401 -436.641700 -436.632820 -436.631876 -436.675984  31.611 -1472.565330 -1479.436554 -1487.140482 -1377.687224
76590    gdb_76591                CC1C(C#CC=O)N1C       2.99925    0.822380    0.804840   2.7910   87.87 -0.2367 -0.0631  0.1736  1516.2295  0.144741 -401.896230 -401.886199 -401.885254 -401.932120  34.666 -1768.275809 -1777.979608 -1788.054893 -1647.919583
76591    gdb_76592                CC1C(C)C1C#CC=O       3.17284    0.760120    0.719230   4.7144   91.34 -0.2565 -0.0537  0.2029  1644.6504  0.156595 -385.866243 -385.856011 -385.855067 -385.902413  35.558 -1898.062868 -1908.529718 -1919.198626 -1771.504970
76592    gdb_76593                CC1C(O)C1C#CC=O       3.38533    0.760250    0.728070   3.9170   84.54 -0.2544 -0.0569  0.1975  1589.0179  0.133004 -421.789058 -421.779138 -421.778194 -421.824970  34.230 -1713.295353 -1722.180253 -1731.663169 -1599.690496
76593    gdb_76594                OC1C(O)C1C#CC=O       3.59666    0.759740    0.735480   5.6477   77.19 -0.2485 -0.0551  0.1934  1538.0773  0.109571 -457.707478 -457.698030 -457.697086 -457.742898  32.632 -1525.769936 -1533.173287 -1541.470211 -1424.971283
76594    gdb_76595              CC1C(C)C1C(=O)C#C       2.83559    1.056370    1.014480   2.5928   86.07 -0.2560 -0.0548  0.2013  1302.8202  0.156497 -385.864470 -385.854600 -385.853656 -385.899269  36.095 -1896.950294 -1907.644303 -1918.313211 -1769.532082
76595    gdb_76596              CC1C(C)C1C(=O)C#N       2.83638    1.055010    1.012860   4.5640   80.38 -0.2847 -0.0808  0.2038  1278.9329  0.145897 -401.966273 -401.956695 -401.955751 -402.000941  34.304 -1812.228422 -1822.216483 -1832.292395 -1691.105380
76596    gdb_76597              CC1C(C)N1C(=N)C#N       2.47143    1.397590    1.051060   3.4332   80.30 -0.2501 -0.0480  0.2021  1178.4664  0.146541 -398.121051 -398.111517 -398.110573 -398.155521  34.220 -1748.477900 -1758.492944 -1768.568856 -1626.870421
76597    gdb_76598              CC1C(C)N1C(=O)C#C       2.45105    1.400380    1.042910   3.7102   80.85 -0.2500 -0.0343  0.2157  1189.9627  0.144646 -401.916315 -401.906521 -401.905577 -401.950995  35.222 -1780.879327 -1790.731846 -1800.807758 -1659.763815
76598    gdb_76599              CC1C(C)N1C(=O)C#N       2.44638    1.409210    1.044650   5.2023   75.58 -0.2748 -0.0583  0.2165  1166.5631  0.134106 -418.018792 -418.009285 -418.008341 -418.053378  33.403 -1696.580396 -1705.723829 -1715.206745 -1581.783272
76599    gdb_76600              CC1C(N1C)C(=O)C#C       2.47551    1.067040    1.005710   3.3150   81.30 -0.2368 -0.0546  0.1822  1317.8678  0.144088 -401.896641 -401.886704 -401.885760 -401.931767  35.435 -1768.533715 -1778.296500 -1788.372412 -1647.698072
76600    gdb_76601              CC1C(N1C)C(=O)C#N       2.49654    1.082030    1.009980   5.2144   76.46 -0.2568 -0.0813  0.1755  1287.4842  0.133549 -417.998031 -417.988420 -417.987476 -418.032910  33.655 -1683.552681 -1692.630854 -1702.113770 -1568.939417
76601    gdb_76602              CC1C(O)C1C(=O)C#C       2.98296    1.091790    1.039700   3.3249   79.64 -0.2473 -0.0669  0.1804  1230.0850  0.133155 -421.792499 -421.783274 -421.782329 -421.826571  34.099 -1715.454611 -1724.775630 -1734.257918 -1600.695138
76602    gdb_76603              CC1C(O)C1C(=O)C#N       2.98563    1.088050    1.038850   3.9158   74.03 -0.2688 -0.0914  0.1774  1207.3740  0.122409 -437.892581 -437.883603 -437.882659 -437.926507  32.525 -1629.652796 -1638.239629 -1647.129549 -1521.179080
76603    gdb_76604              OC1C(O)C1C(=O)C#C       3.11769    1.117410    1.073150   3.4687   73.32 -0.2470 -0.0757  0.1714  1161.5190  0.109563 -457.715888 -457.707156 -457.706212 -457.749354  32.618 -1531.047286 -1538.899934 -1547.196858 -1429.022481
76604    gdb_76605              OC1C(O)C1C(=O)C#N       3.11052    1.116420    1.070310   3.0168   67.58 -0.2704 -0.1002  0.1702  1139.0968  0.098685 -473.814737 -473.806151 -473.805207 -473.848316  31.112 -1444.471752 -1451.526836 -1459.230764 -1348.895229
76605    gdb_76606              CC1C(C)C1C(=O)C=O       2.59359    1.064260    1.058480   1.8957   78.88 -0.2440 -0.0887  0.1553  1285.1814  0.156698 -423.042095 -423.032349 -423.031405 -423.076969  34.954 -1871.735728 -1882.506920 -1893.175828 -1744.108555
76606    gdb_76607              CC1C(C)N1C(=N)C=O       2.62607    1.235390    0.993790   3.6484   79.40 -0.2394 -0.0703  0.1691  1248.1114  0.157216 -419.195026 -419.185292 -419.184348 -419.229812  34.880 -1806.826197 -1817.604291 -1828.273199 -1678.783613
76607    gdb_76608              CC1C(C)N1C(=O)C=O       2.27951    1.507710    1.056980   2.7530   75.04 -0.2468 -0.0757  0.1711  1167.2066  0.144807 -439.094657 -439.084968 -439.084024 -439.129353  34.171 -1756.114684 -1766.032464 -1776.108376 -1634.753189
76608    gdb_76609              CC1C(N1C)C(=O)C=O       2.38521    1.114820    1.037660   2.6123   75.77 -0.2367 -0.0854  0.1513  1285.3906  0.144021 -439.070423 -439.060537 -439.059593 -439.105656  34.537 -1740.907631 -1750.701792 -1760.777704 -1619.883108
76609    gdb_76610              CC1C(O)C1C(=O)C=O       2.72986    1.107570    1.070200   1.6604   72.38 -0.2520 -0.0987  0.1533  1214.9603  0.133245 -458.969322 -458.960171 -458.959227 -459.003508  33.130 -1689.736782 -1699.103609 -1708.586525 -1574.792821
76610    gdb_76611              OC1C(O)C1C(=O)C=O       2.94297    1.131600    1.068040   1.1540   65.57 -0.2578 -0.1024  0.1554  1156.9625  0.109887 -494.892554 -494.883916 -494.882972 -494.926285  31.291 -1505.230939 -1513.141945 -1521.438869 -1403.116399
76611    gdb_76612              CC(C)(C)C1C(O)C1O       2.26935    1.290930    1.143920   1.9296   81.58 -0.2280  0.0479  0.2758  1243.6720  0.203214 -425.402539 -425.392069 -425.391125 -425.437279  40.445 -2097.232342 -2111.103428 -2124.144320 -1942.779159
76612    gdb_76613              CC(C)(O)C1C(O)C1O       2.36015    1.403020    1.219590   1.6966   73.98 -0.2461  0.0557  0.3017  1149.5097  0.180685 -461.346505 -461.336846 -461.335901 -461.380247  37.805 -1925.737270 -1938.339533 -1950.193806 -1783.772771
76613    gdb_76614              CC1C(C)C1C(C)(C)C       2.08384    1.247510    1.071970   0.1065   95.99 -0.2554  0.0674  0.3227  1378.2888  0.250107 -353.550893 -353.539554 -353.538610 -353.586657  43.491 -2462.992278 -2479.873525 -2495.286401 -2282.951788
76614    gdb_76615              CC1C(C)C1C(C)(C)O       2.14327    1.332230    1.119820   1.5135   89.41 -0.2480  0.0597  0.3077  1299.5290  0.225750 -389.487599 -389.476265 -389.475321 -389.523146  42.766 -2286.941490 -2302.048142 -2316.275026 -2119.879769
76615    gdb_76616              CC1C(N1C)C(C)(C)C       2.34305    1.127760    0.963840   1.0913   93.44 -0.2187  0.0834  0.3021  1445.1636  0.237291 -369.600204 -369.588731 -369.587787 -369.636072  43.081 -2345.331203 -2361.239183 -2376.059063 -2171.733348
76616    gdb_76617              CC1C(N1C)C(C)(C)O       2.43508    1.160530    0.974370   2.5540   86.44 -0.2305  0.0825  0.3129  1386.5507  0.214206 -405.534947 -405.523963 -405.523019 -405.570202  41.354 -2168.048615 -2182.485715 -2196.119603 -2007.181035
76617    gdb_76618              CC1C(O)C1C(C)(C)C       2.16870    1.285180    1.117340   1.4505   88.88 -0.2452  0.0617  0.3069  1303.2552  0.226642 -389.478023 -389.467123 -389.466178 -389.513065  42.082 -2280.932464 -2296.311455 -2310.537711 -2113.553851
76618    gdb_76619              CC1C(O)C1C(C)(C)O       2.21327    1.373950    1.160480   3.0993   81.93 -0.2204  0.0495  0.2700  1228.3215  0.202811 -425.415756 -425.405062 -425.404118 -425.450837  40.761 -2105.526128 -2119.256653 -2132.297545 -1951.286926
76619    gdb_76620              CC1(CC1)C1C(O)C1O       2.39750    1.411140    1.149530   1.9966   78.28 -0.2287  0.0515  0.2802  1172.1261  0.181259 -424.183254 -424.173815 -424.172871 -424.217265  36.590 -1959.971651 -1972.712593 -1984.567494 -1818.431976
76620    gdb_76621              CC1(CN1)C1C(O)C1O       2.44249    1.503230    1.217220   3.0747   74.48 -0.2272  0.0693  0.2965  1107.5987  0.170818 -440.238400 -440.229671 -440.228727 -440.271535  34.334 -1845.972091 -1858.269385 -1869.531289 -1710.260092
76621    gdb_76622              CC1(CO1)C1C(O)C1O       2.45760    1.525480    1.227420   3.0327   70.74 -0.2368  0.0702  0.3070  1086.1693  0.157754 -460.118897 -460.110100 -460.109156 -460.152186  34.107 -1783.253821 -1794.619892 -1805.288800 -1654.376023
76622    gdb_76623              CC1C(C)C1C1(C)CC1       2.20116    1.361400    1.093740   0.1895   92.45 -0.2438  0.0789  0.3227  1294.8986  0.228016 -352.333521 -352.323203 -352.322259 -352.368347  39.755 -2326.932011 -2342.676840 -2356.903724 -2159.673880
76623    gdb_76624              CC1C(C)C1C1(C)CO1       2.26069    1.364040    1.080620   1.9613   85.16 -0.2523  0.0750  0.3273  1260.3232  0.203925 -388.260559 -388.250491 -388.249547 -388.295634  38.104 -2144.814467 -2158.938439 -2171.979331 -1990.827523
76624    gdb_76625              CC1C(C)C1C1(O)CC1       2.46265    1.233460    1.125980   1.2633   86.34 -0.2359  0.0685  0.3044  1267.3739  0.204411 -388.261619 -388.251652 -388.250708 -388.296226  38.482 -2145.479626 -2159.666977 -2172.707869 -1991.199009
76625    gdb_76626              CC1C(C)N1C1(C)CC1       2.22478    1.441880    1.153170   1.0863   89.80 -0.1996  0.0794  0.2790  1237.8343  0.215480 -368.368195 -368.358010 -368.357066 -368.402651  39.315 -2200.086087 -2215.025194 -2228.659082 -2038.973151
76626    gdb_76627              CC1C(N1C)C1(C)CC1       2.63526    1.049350    0.981920   1.0498   90.93 -0.2164  0.0917  0.3081  1417.2814  0.215451 -368.377623 -368.367226 -368.366281 -368.412801  39.214 -2206.002242 -2220.808317 -2234.441577 -2045.342368
76627    gdb_76628              CC1C(N1C)C1(C)CN1       2.63647    1.190500    0.954970   2.7142   86.70 -0.2222  0.0845  0.3067  1359.1436  0.204534 -384.424245 -384.414011 -384.413067 -384.459091  38.134 -2086.653795 -2100.672974 -2113.713866 -1932.162962
76628    gdb_76629              CC1C(N1C)C1(C)CO1       2.66924    1.139660    0.989670   2.4058   83.36 -0.2229  0.0875  0.3104  1345.9825  0.191394 -404.304236 -404.294063 -404.293119 -404.339200  37.550 -2023.618006 -2036.786910 -2049.234806 -1875.938783
76629    gdb_76630              CC1C(N1C)C1(O)CC1       2.78559    1.074470    0.984020   2.4781   84.16 -0.2208  0.0861  0.3068  1362.0361  0.192198 -404.307100 -404.297197 -404.296253 -404.341593  37.584 -2025.415192 -2038.753523 -2051.201419 -1877.440412
76630    gdb_76631              CC1C(O)C1C1(C)CC1       2.30647    1.369780    1.136040   1.3203   85.28 -0.2434  0.0631  0.3065  1231.3528  0.204176 -388.257838 -388.247663 -388.246719 -388.292898  38.578 -2143.107015 -2157.163844 -2170.204736 -1989.110659
76631    gdb_76632              CC1C(O)C1C1(C)CO1       2.35935    1.391040    1.107700   2.8365   78.20 -0.2484  0.0614  0.3098  1198.1214  0.180435 -424.185691 -424.176019 -424.175075 -424.220007  36.732 -1961.500890 -1974.095623 -1985.950523 -1820.152605
76632    gdb_76633              CC1C(O)C1C1(O)CC1       2.39975    1.413820    1.146400   2.5625   78.25 -0.2371  0.0619  0.2989  1173.4056  0.181394 -424.188443 -424.179173 -424.178229 -424.222222  36.426 -1963.227795 -1976.074787 -1987.929687 -1821.542538
76633    gdb_76634              OC1C(O)C1C1(O)CC1       2.46827    1.453330    1.184460   2.6530   70.85 -0.2339  0.0419  0.2757  1108.7153  0.157746 -460.110978 -460.101911 -460.100967 -460.144444  35.299 -1778.284577 -1789.481220 -1800.150129 -1649.517848
76634    gdb_76635                CC1C(C)C1C1CCC1       2.67945    1.052640    0.887280   0.1521   93.54 -0.2514  0.0795  0.3309  1470.2354  0.228945 -352.338622 -352.328518 -352.327574 -352.374100  37.982 -2330.132935 -2346.012050 -2360.238934 -2163.283939
76635    gdb_76636                CC1C(C)C1C1CCO1       2.76213    1.094680    0.913660   1.6047   86.58 -0.2366  0.0817  0.3184  1400.7941  0.205173 -388.261657 -388.251729 -388.250785 -388.297251  36.271 -2145.503472 -2159.715296 -2172.756188 -1991.842205
76636    gdb_76637                CC1C(C)C1C1COC1       2.78211    1.040560    0.877620   2.1240   85.66 -0.2404  0.0746  0.3149  1428.3525  0.205191 -388.256702 -388.246751 -388.245807 -388.292339  36.168 -2142.394165 -2156.591556 -2169.632448 -1988.759881
76637    gdb_76638                CC1C(C)N1C1CCC1       2.72265    1.131590    0.938780   1.2642   90.48 -0.2104  0.0767  0.2872  1391.6614  0.216598 -368.376192 -368.366167 -368.365222 -368.411663  37.372 -2205.104277 -2220.143785 -2233.777045 -2044.628262
76638    gdb_76639                CC1C(C)N1C1COC1       2.82348    1.120880    0.930250   2.9832   82.68 -0.2217  0.0712  0.2928  1349.5741  0.192760 -404.293040 -404.283109 -404.282164 -404.329060  35.574 -2016.592415 -2029.913176 -2042.360445 -1869.575842
76639    gdb_76640                CC1C(C2CCC2)N1C       2.83088    1.066350    0.905350   1.3349   90.30 -0.2100  0.0759  0.2859  1426.6788  0.216982 -368.371055 -368.361061 -368.360116 -368.406475  37.155 -2201.880763 -2216.939724 -2230.572984 -2041.372746
76640    gdb_76641                CC1C(C2CCO2)N1C       2.91036    1.109980    0.931740   1.4883   83.26 -0.2151  0.0715  0.2866  1358.5975  0.193140 -404.292509 -404.282682 -404.281738 -404.328142  35.473 -2016.259208 -2029.645230 -2042.093126 -1868.999788
76641    gdb_76642                CC1C(C2COC2)N1C       2.93997    1.056840    0.897140   2.0072   82.45 -0.2192  0.0712  0.2903  1383.2156  0.193092 -404.288579 -404.278677 -404.277733 -404.324460  35.388 -2013.793098 -2027.132056 -2039.579953 -1866.689300
76642    gdb_76643                CC1C(O)C1C1CCC1       2.81412    1.061350    0.907610   1.1832   86.30 -0.2412  0.0675  0.3087  1405.7225  0.205521 -388.263036 -388.253314 -388.252370 -388.298058  36.564 -2146.368807 -2160.709897 -2173.750789 -1992.348605
76643    gdb_76644                CC1C(O)C1C1CCO1       2.75160    1.238190    1.194890   2.9003   78.35 -0.2233  0.0609  0.2842  1186.7958  0.182652 -424.188124 -424.179009 -424.178065 -424.222538  34.025 -1963.027620 -1975.971875 -1987.826775 -1821.740831
76644    gdb_76645                CC1C(O)C1C1COC1       2.91787    1.056980    0.901200   3.2899   78.59 -0.2377  0.0647  0.3023  1360.5760  0.181625 -424.181247 -424.171592 -424.170648 -424.217022  34.791 -1958.712240 -1971.317641 -1983.172541 -1818.279491
76645    gdb_76646                OC1C(O)C1C1CCC1       2.98046    1.061510    0.923500   1.9897   79.26 -0.2287  0.0530  0.2818  1350.1995  0.182322 -424.184981 -424.175802 -424.174858 -424.219634  34.810 -1961.055359 -1973.959454 -1985.814354 -1819.918545
76646    gdb_76647                OC1C(O)C1C1CCO1       3.10154    1.094840    0.944940   1.5204   72.07 -0.2285  0.0498  0.2782  1286.9788  0.158469 -460.106900 -460.097895 -460.096951 -460.141588  33.118 -1775.725596 -1786.961144 -1797.630052 -1647.725682
76647    gdb_76648                OC1C(O)C1C1COC1       3.11036    1.051500    0.914390   3.5156   71.44 -0.2378  0.0457  0.2836  1305.5781  0.158468 -460.103184 -460.094103 -460.093159 -460.138471  33.010 -1773.393772 -1784.581630 -1795.250538 -1645.769737
76648    gdb_76649               CC(=O)CC1C(O)C1O       3.00509    0.854960    0.853400   3.0162   72.61 -0.2372 -0.0057  0.2315  1470.0456  0.156012 -460.155299 -460.145237 -460.144292 -460.191791  35.968 -1806.096404 -1816.668675 -1827.336956 -1679.228517
76649    gdb_76650               CC(=O)NC1C(O)C1O       2.86574    1.202380    1.051930   2.9071   68.88 -0.2393  0.0111  0.2504  1202.3414  0.146572 -476.232180 -476.222865 -476.221920 -476.267119  34.004 -1705.735752 -1715.887592 -1725.962877 -1584.270717
76650    gdb_76651               CC(=O)OC1C(O)C1O       2.89176    1.139770    1.052040   2.6057   65.00 -0.2440  0.0074  0.2514  1208.1457  0.132915 -496.099812 -496.090239 -496.089295 -496.135196  33.895 -1634.944579 -1644.045970 -1653.528886 -1520.496350
76651    gdb_76652               CC1C(C)C1CC(C)=O       2.69336    0.909180    0.855420   2.4932   86.34 -0.2393 -0.0064  0.2329  1534.1669  0.202470 -388.307324 -388.296227 -388.295283 -388.345208  39.317 -2174.159925 -2187.638191 -2200.679083 -2021.935654
76652    gdb_76653               CC1C(C)C1CC(N)=O       2.77565    0.977610    0.849670   3.8747   82.60 -0.2339  0.0390  0.2728  1454.7657  0.192703 -404.378144 -404.367366 -404.366421 -404.414817  38.831 -2069.995941 -2082.785202 -2095.232471 -1923.389131
76653    gdb_76654               CC1C(C)C1NC(C)=O       2.66559    1.069800    0.932170   3.3972   83.51 -0.2358  0.0331  0.2688  1396.3101  0.192122 -404.377767 -404.366884 -404.365940 -404.414683  38.545 -2069.759370 -2082.482743 -2094.930639 -1923.305045
76654    gdb_76655               CC1C(C)C1NC(N)=O       2.72213    1.089710    0.942640   3.6725   79.64 -0.2329  0.0540  0.2870  1350.5515  0.181641 -420.439110 -420.428537 -420.427593 -420.474943  38.278 -1959.648484 -1971.677204 -1983.532104 -1818.891940
76655    gdb_76656               CC1C(C)C1OC(C)=O       2.66392    1.040780    0.960060   1.9331   79.96 -0.2585  0.0167  0.2752  1382.9295  0.179527 -424.256732 -424.246083 -424.245139 -424.293677  37.221 -2006.079757 -2018.061414 -2029.916314 -1866.381193
76656    gdb_76657               CC1C(C)C1OC(N)=O       2.72666    1.097800    0.989210   2.3452   75.68 -0.2548  0.0559  0.3107  1312.2810  0.169335 -440.320905 -440.310671 -440.309727 -440.356804  36.762 -1897.744721 -1909.097614 -1920.359518 -1763.767157
76657    gdb_76658               CC1C(C)N1CC(C)=O       2.68247    0.949260    0.918600   2.9232   83.36 -0.2232 -0.0061  0.2171  1449.6986  0.190597 -404.341108 -404.330241 -404.329297 -404.378227  38.493 -2046.755518 -2059.488931 -2071.936827 -1900.428577
76658    gdb_76659               CC1C(C)N1CC(N)=O       2.77904    0.944760    0.909610   3.8476   79.98 -0.2236  0.0436  0.2672  1426.7516  0.181048 -420.417132 -420.406732 -420.405787 -420.453350  37.700 -1945.857091 -1957.994370 -1969.848642 -1805.342138
76659    gdb_76660               CC1C(CC(C)=O)N1C       2.83657    0.989620    0.833450   2.6784   83.32 -0.2238 -0.0113  0.2124  1461.8846  0.190929 -404.336538 -404.325766 -404.324822 -404.373244  38.324 -2043.887802 -2056.680828 -2069.128724 -1897.301699
76660    gdb_76661               CC1C(CC(N)=O)N1C       2.97582    0.997320    0.886910   2.8570   79.31 -0.2267  0.0340  0.2607  1394.2346  0.180984 -420.410491 -420.399994 -420.399050 -420.446576  37.860 -1941.689804 -1953.766214 -1965.621114 -1801.091392
76661    gdb_76662       CC1C([NH3+])C1CC([O-])=O       2.37764    1.225760    1.177440   6.4649   75.09 -0.2381  0.0345  0.2726  1190.3724  0.171718 -440.304862 -440.295622 -440.294678 -440.338962  34.565 -1887.677594 -1899.654231 -1910.916135 -1752.571141
76662    gdb_76663               CC1C(O)C1CC(C)=O       2.79342    1.017190    0.897680   3.7567   79.53 -0.2293 -0.0019  0.2275  1397.4267  0.179739 -424.231523 -424.221060 -424.220116 -424.267724  37.621 -1990.260883 -2002.359256 -2014.214156 -1850.095452
76663    gdb_76664               CC1C(O)C1CC(N)=O       2.96430    1.039640    0.892400   5.1135   75.68 -0.2272  0.0422  0.2694  1355.8848  0.170127 -440.306528 -440.296534 -440.295589 -440.341770  36.749 -1888.723024 -1900.226519 -1911.487795 -1754.333186
76664    gdb_76665               CC1C(O)C1NC(C)=O       2.74463    0.995000    0.915110   3.8438   77.52 -0.2285  0.0387  0.2671  1395.8983  0.168679 -440.303083 -440.292567 -440.291623 -440.339701  37.126 -1886.561255 -1897.737191 -1908.999095 -1753.034870
76665    gdb_76666               CC1C(O)C1NC(N)=O       2.85351    0.940590    0.901790   2.8409   73.88 -0.2221  0.0537  0.2758  1397.6904  0.158564 -456.362523 -456.352518 -456.351574 -456.398268  36.441 -1775.256219 -1785.863631 -1796.532539 -1647.559392
76666    gdb_76667               CC1C(O)C1OC(C)=O       2.73245    1.094640    0.995470   1.3356   72.30 -0.2488  0.0062  0.2550  1293.9892  0.155739 -460.178684 -460.168274 -460.167330 -460.215525  35.980 -1820.770702 -1831.124600 -1841.793508 -1694.121815
76667    gdb_76668               CC1C(O)C1OC(N)=O       2.79910    1.121200    1.009460   2.2075   68.27 -0.2460  0.0459  0.2920  1245.7178  0.145587 -476.242570 -476.232548 -476.231604 -476.278537  35.599 -1712.255570 -1721.963762 -1732.039674 -1591.435615
76668    gdb_76669               NC(=O)CC1C(O)C1O       3.05694    1.050070    0.906450   5.4201   68.37 -0.2293  0.0313  0.2606  1292.2007  0.146861 -476.227524 -476.218069 -476.217124 -476.262259  35.081 -1702.814070 -1712.878059 -1722.953344 -1581.221024
76669    gdb_76670               NC(=O)NC1C(O)C1O       2.93470    1.093340    1.003770   2.3117   65.46 -0.2310  0.0440  0.2750  1231.8799  0.135330 -492.283872 -492.274480 -492.273535 -492.318591  34.630 -1589.568776 -1598.783118 -1608.265406 -1474.343063
76670    gdb_76671               NC(=O)OC1C(O)C1O       2.96389    1.156680    1.061830   3.5196   61.12 -0.2392  0.0484  0.2876  1168.4462  0.122395 -512.163509 -512.154143 -512.153199 -512.198319  33.756 -1526.310848 -1534.652953 -1543.542873 -1417.879803
76671    gdb_76672       NC1C([NH3+])C1CC([O-])=O       3.03249    1.078760    0.925770   7.6459   72.03 -0.2346  0.0401  0.2747  1289.1814  0.161033 -456.355853 -456.346939 -456.345995 -456.389460  33.935 -1771.070734 -1782.362758 -1793.031666 -1642.032293
76672    gdb_76673       [NH3+]C1C(O)C1CC([O-])=O       3.14385    1.080340    0.940020   7.0898   67.95 -0.2468  0.0287  0.2755  1260.3027  0.148526 -476.234922 -476.226246 -476.225302 -476.268424  32.872 -1707.456382 -1718.009200 -1728.085112 -1585.089617
76673    gdb_76674                CC1C(C)C1CC1CC1       2.98465    0.846180    0.786080   0.1499   93.59 -0.2541  0.0819  0.3360  1639.3888  0.228248 -352.335397 -352.324944 -352.324000 -352.371569  38.971 -2328.109218 -2343.769333 -2357.996217 -2161.695714
76674    gdb_76675                CC1C(C)C1CC1CO1       2.95127    0.978590    0.876610   1.6254   86.04 -0.2541  0.0876  0.3417  1453.7835  0.204507 -388.258341 -388.248239 -388.247295 -388.293888  37.125 -2143.422652 -2157.525289 -2170.566181 -1989.731893
76675    gdb_76676                CC1C(C)C1CN1CC1       2.89825    0.967330    0.857740   1.0449   90.13 -0.2283  0.0805  0.3088  1494.6906  0.216592 -368.368181 -368.357998 -368.357054 -368.403728  37.864 -2200.077302 -2215.017664 -2228.651552 -2039.648979
76676    gdb_76677                CC1C(C)C1OC1CC1       2.86441    1.047230    0.933830   0.9215   86.46 -0.2273  0.0838  0.3111  1406.4334  0.203787 -388.253097 -388.242929 -388.241985 -388.288777  37.554 -2140.131995 -2154.193216 -2167.234108 -1986.524694
76677    gdb_76678                CC1C(C)N1CC1CN1       2.91511    1.031800    0.911820   3.2944   86.26 -0.2258  0.0779  0.3037  1412.2617  0.205502 -384.412914 -384.402913 -384.401969 -384.448407  36.936 -2079.543491 -2093.708879 -2106.749771 -1925.458656
76678    gdb_76679                CC1C(C)N1CC1CO1       3.01165    0.950580    0.844340   2.2996   82.67 -0.2208  0.0761  0.2969  1465.8510  0.192277 -404.292728 -404.282699 -404.281755 -404.328359  36.455 -2016.396633 -2029.655898 -2042.103794 -1869.135958
76679    gdb_76680                CC1C(CC2CC2)N1C       3.19726    0.857890    0.805330   1.2615   90.40 -0.2106  0.0803  0.2909  1589.0747  0.216298 -368.367731 -368.357434 -368.356490 -368.403578  38.144 -2199.794923 -2214.663749 -2228.297637 -2039.554852
76680    gdb_76681                CC1C(CC2CO2)N1C       3.14199    0.983790    0.891540   2.7025   82.92 -0.2107  0.0842  0.2949  1416.6614  0.192434 -404.290572 -404.280563 -404.279619 -404.326074  36.353 -2015.043723 -2028.315538 -2040.763434 -1867.702100
76681    gdb_76682                CC1C(CN2CC2)N1C       3.23406    0.915270    0.857920   1.9576   87.72 -0.2102  0.0834  0.2936  1497.6306  0.204739 -384.400891 -384.390836 -384.389892 -384.436268  36.969 -2071.998950 -2086.130453 -2099.171345 -1917.841324
76682    gdb_76683                CC1C(O)C1CC1CC1       3.06164    0.966040    0.878450   1.5455   85.93 -0.2445  0.0708  0.3153  1459.1386  0.204934 -388.260367 -388.250334 -388.249390 -388.295674  37.532 -2144.693985 -2158.839920 -2171.880813 -1990.852624
76683    gdb_76684                CC1C(O)C1CC1CO1       3.31092    0.872760    0.818860   2.3188   79.47 -0.2480  0.0684  0.3164  1501.8445  0.180859 -424.183740 -424.173885 -424.172940 -424.219423  35.827 -1960.276620 -1972.756519 -1984.610792 -1819.786140
76684    gdb_76685                CC1C(O)C1CN1CC1       3.10685    1.006320    0.908620   2.0527   83.01 -0.2223  0.0681  0.2904  1399.7359  0.193281 -404.294355 -404.284544 -404.283600 -404.329344  36.446 -2017.417590 -2030.813652 -2043.261548 -1869.754054
76685    gdb_76686                CC1C(O)C1OC1CC1       3.11545    1.066560    0.972840   1.8682   79.21 -0.2283  0.0742  0.3025  1330.1028  0.180671 -424.176523 -424.166885 -424.165940 -424.211432  35.857 -1955.747888 -1968.363956 -1980.218229 -1814.771716
76686    gdb_76687                OC1C(O)C1CC1CC1       3.33805    0.869660    0.829080   1.9795   79.06 -0.2303  0.0534  0.2837  1492.6696  0.181737 -424.182443 -424.172949 -424.172005 -424.217408  35.788 -1959.462741 -1972.169171 -1984.024071 -1818.521710
76687    gdb_76688                OC1C(O)C1CC1CN1       3.16425    1.039160    0.952060   3.6043   74.90 -0.2251  0.0464  0.2716  1309.7346  0.171065 -440.224606 -440.215531 -440.214587 -440.258576  34.484 -1837.316232 -1849.396407 -1860.658311 -1702.128203
76688    gdb_76689                OC1C(O)C1CC1CO1       3.47322    0.883210    0.837730   2.6562   72.00 -0.2355  0.0495  0.2850  1429.0324  0.157745 -460.105832 -460.096578 -460.095633 -460.140811  34.036 -1775.055416 -1786.134715 -1796.802996 -1647.238108
76689    gdb_76690                OC1C(O)C1CN1CC1       3.19918    1.023040    0.930790   2.3366   75.57 -0.2239  0.0502  0.2741  1329.9477  0.170228 -440.216520 -440.207353 -440.206408 -440.250714  34.602 -1832.242194 -1844.264639 -1855.525915 -1697.194727
76690    gdb_76691                OC1C(O)C1OC1CC1       3.02682    1.150550    1.048490   1.7882   71.48 -0.2285  0.0614  0.2899  1222.1302  0.157885 -460.100585 -460.091724 -460.090780 -460.134338  33.791 -1771.762876 -1783.088786 -1793.757694 -1643.176242
76691    gdb_76692                 CC1C(C)C1CCC#C       3.00998    0.770890    0.723720   0.9251   92.29 -0.2528  0.0565  0.3092  1695.8651  0.203409 -351.116306 -351.105513 -351.104569 -351.152570  39.575 -2190.970264 -2204.639920 -2217.680812 -2037.985452
76692    gdb_76693                 CC1C(C)C1CCC#N       3.02877    0.770630    0.722880   4.3349   87.16 -0.2746  0.0368  0.3114  1662.6785  0.193214 -367.225509 -367.215084 -367.214140 -367.261637  37.450 -2110.891958 -2123.903357 -2136.351253 -1964.199179
76693    gdb_76694                 CC1C(C)C1NCC#N       2.73374    1.098060    0.907140   2.9362   82.72 -0.2253  0.0246  0.2499  1356.4951  0.181825 -383.259127 -383.248884 -383.247939 -383.294785  36.929 -1983.383384 -1995.619810 -2007.474082 -1842.773050
76694    gdb_76695                 CC1C(C)C1OCC#C       2.81571    1.108770    0.921590   0.8948   84.09 -0.2365  0.0307  0.2672  1352.3990  0.179294 -387.029386 -387.018944 -387.018000 -387.065185  37.856 -2000.093949 -2012.206127 -2024.061027 -1859.932283
76695    gdb_76696                 CC1C(C)C1OCC#N       2.82456    1.130360    0.938570   2.9615   79.35 -0.2538  0.0096  0.2633  1310.9575  0.169055 -403.136300 -403.126249 -403.125305 -403.171812  35.802 -1918.579275 -1930.047629 -1941.309533 -1784.614888
76696    gdb_76697                 CC1C(C)N1CCC#C       3.07527    0.800030    0.748650   1.6048   89.27 -0.2186  0.0564  0.2750  1635.3310  0.191358 -367.152097 -367.141434 -367.140489 -367.188345  38.800 -2064.825267 -2077.687319 -2090.134588 -1918.207789
76697    gdb_76698                 CC1C(C)N1CCC#N       3.10198    0.795570    0.743880   4.4179   84.24 -0.2324  0.0365  0.2689  1609.2389  0.181091 -383.261169 -383.250858 -383.249913 -383.297342  36.709 -1984.664757 -1996.858512 -2008.712785 -1844.377590
76698    gdb_76699                 CC1C(CCC#C)N1C       3.22528    0.777620    0.734770   1.0435   89.02 -0.2166  0.0538  0.2704  1652.1113  0.191399 -367.148422 -367.137759 -367.136815 -367.184567  38.756 -2062.519172 -2075.381223 -2087.829120 -1915.837060
76699    gdb_76700                 CC1C(CCC#N)N1C       3.24614    0.776840    0.733530   3.4039   83.93 -0.2278  0.0335  0.2613  1619.9028  0.181215 -383.257063 -383.246788 -383.245844 -383.293003  36.628 -1982.088205 -1994.304551 -2006.159451 -1841.654829
76700    gdb_76701                 CC1C(O)C1CCC#C       3.22894    0.790120    0.749280   2.2785   85.27 -0.2466  0.0568  0.3033  1613.6424  0.179930 -387.041239 -387.030775 -387.029831 -387.077229  38.199 -2007.531813 -2019.630186 -2031.485086 -1867.490002
76701    gdb_76702                 CC1C(O)C1CCC#N       3.25653    0.796180    0.754940   5.6196   80.11 -0.2626  0.0397  0.3023  1570.3981  0.169791 -403.150993 -403.140925 -403.139980 -403.186748  36.033 -1927.799264 -1939.256951 -1950.518228 -1793.987363
76702    gdb_76703                 CC1C(O)C1NCC#N       3.21244    0.847830    0.803340   5.6494   76.88 -0.2302  0.0262  0.2564  1487.3933  0.158281 -419.182718 -419.172778 -419.171834 -419.218349  35.419 -1799.102816 -1809.751644 -1820.420552 -1671.590477
76703    gdb_76704                 CC1C(O)C1OCC#C       2.87559    1.197030    0.991070   2.3538   77.49 -0.2366  0.0156  0.2522  1248.9974  0.156051 -422.954444 -422.944549 -422.943605 -422.989329  36.179 -1816.733936 -1827.411630 -1838.080538 -1689.113666
76704    gdb_76705                 CC1C(O)C1OCC#N       3.12731    0.914320    0.860650   5.3844   73.47 -0.2608  0.0129  0.2737  1402.5395  0.145161 -439.057922 -439.048048 -439.047104 -439.093449  34.596 -1733.063141 -1742.864832 -1752.940744 -1612.223106
76705    gdb_76706                 OC1C(O)C1CCC#C       3.36638    0.800630    0.767290   2.7891   77.79 -0.2367  0.0449  0.2815  1540.3050  0.156713 -422.963389 -422.953487 -422.952543 -422.998811  36.457 -1822.347004 -1833.020305 -1843.689213 -1695.063706
76706    gdb_76707                 OC1C(O)C1CCC#N       3.38448    0.808830    0.774750   6.0694   72.67 -0.2496  0.0315  0.2810  1495.3238  0.146572 -439.072944 -439.063465 -439.062521 -439.108027  34.284 -1742.489582 -1752.539138 -1762.615050 -1621.370932
76707    gdb_76708                 OC1C(O)C1NCC#N       3.30037    0.876750    0.838950   5.9925   69.40 -0.2228  0.0191  0.2419  1398.1993  0.135034 -455.104312 -455.094941 -455.093997 -455.139168  33.766 -1613.569112 -1622.797260 -1632.280176 -1498.685392
76708    gdb_76709                 OC1C(O)C1OCC#C       3.24266    0.938270    0.900800   1.3755   70.79 -0.2358  0.0197  0.2555  1345.5955  0.132988 -458.876537 -458.867230 -458.866286 -458.911151  34.240 -1631.513360 -1640.782295 -1650.265211 -1516.837973
76709    gdb_76710                 OC1C(O)C1OCC#N       3.25884    0.942200    0.905190   3.9775   65.72 -0.2519 -0.0020  0.2499  1312.0296  0.122615 -474.981839 -474.972872 -474.971927 -475.016250  32.271 -1548.987141 -1557.580249 -1566.469542 -1440.561744
76710    gdb_76711                 CC1C(C)C1CCC=O       2.94477    0.744320    0.698610   2.8589   87.33 -0.2449 -0.0185  0.2264  1729.5019  0.203280 -388.293719 -388.282898 -388.281954 -388.330887  38.349 -2165.622665 -2179.274124 -2192.315016 -2012.949098
76711    gdb_76712                 CC1C(C)C1CNC=O       2.57367    1.014160    0.945540   3.4995   83.28 -0.2479  0.0332  0.2811  1393.0169  0.193488 -404.366527 -404.356107 -404.355163 -404.402782  37.363 -2062.706169 -2075.720078 -2088.167974 -1915.837060
76712    gdb_76713                 CC1C(C)C1COC=O       3.08686    0.862640    0.782730   4.3605   80.30 -0.2713  0.0115  0.2828  1532.5568  0.180491 -424.237584 -424.227252 -424.226308 -424.274345  36.300 -1994.064215 -2006.244792 -2018.099692 -1854.250189
76713    gdb_76714                 CC1C(C)C1OCC=O       3.11032    0.810190    0.757640   2.7272   80.08 -0.2486 -0.0285  0.2201  1592.0538  0.178716 -424.210475 -424.199845 -424.198901 -424.247409  36.927 -1977.053073 -1989.046653 -2000.901553 -1837.347607
76714    gdb_76715                 CC1C(C)N1CCC=O       3.06700    0.766670    0.713540   2.8936   84.35 -0.2235 -0.0202  0.2033  1676.9064  0.191147 -404.328914 -404.318216 -404.317272 -404.365963  37.625 -2039.103673 -2051.943135 -2064.391031 -1892.732806
76715    gdb_76716                 CC1C(CCC=O)N1C       3.14951    0.750060    0.711590   2.4962   84.14 -0.2202 -0.0225  0.1977  1683.3037  0.191227 -404.325758 -404.315072 -404.314127 -404.362676  37.555 -2037.123255 -2049.970247 -2062.417515 -1890.670184
76716    gdb_76717                 CC1C(CNC=O)N1C       2.70883    1.021140    0.966940   2.8224   80.13 -0.2184  0.0283  0.2467  1353.0895  0.181425 -420.398535 -420.388263 -420.387319 -420.434517  36.591 -1934.187306 -1946.404906 -1958.259806 -1793.524261
76717    gdb_76718                 CC1C(COC=O)N1C       3.32350    0.855160    0.793550   4.6423   77.36 -0.2312  0.0064  0.2376  1502.2933  0.168465 -440.268242 -440.258055 -440.257111 -440.304645  35.494 -1864.698214 -1876.080600 -1887.342504 -1731.036915
76718    gdb_76719                 CC1C(O)C1CCC=O       3.37571    0.731580    0.693030   4.2996   80.36 -0.2405 -0.0138  0.2267  1688.2274  0.179820 -424.219066 -424.208582 -424.207638 -424.255883  36.961 -1982.444003 -1994.529199 -2006.384099 -1842.665118
76719    gdb_76720                 CC1C(O)C1CNC=O       3.35649    0.859980    0.778980   5.1239   77.53 -0.2405  0.0426  0.2830  1512.2730  0.170266 -440.292866 -440.282892 -440.281948 -440.328715  35.775 -1880.149996 -1891.666041 -1902.927945 -1746.141056
76720    gdb_76721                 CC1C(O)C1COC=N       3.30642    0.922930    0.822110   5.2662   77.89 -0.2476  0.0352  0.2828  1453.5625  0.169653 -440.259984 -440.250007 -440.249063 -440.295395  35.850 -1859.516245 -1871.030408 -1882.292312 -1725.232457
76721    gdb_76722                 CC1C(O)C1COC=O       3.35193    0.909050    0.815190   5.7679   73.08 -0.2616  0.0177  0.2792  1437.7533  0.157244 -460.163753 -460.153876 -460.152932 -460.199281  34.933 -1811.401365 -1822.089726 -1832.758634 -1683.928559
76722    gdb_76723                 CC1C(O)C1OCC=O       3.19283    0.828180    0.777060   2.0209   72.59 -0.2443 -0.0365  0.2078  1515.1358  0.155144 -460.132669 -460.122340 -460.121396 -460.169420  35.598 -1791.895875 -1802.300602 -1812.969510 -1665.190513
76723    gdb_76724                 OC1C(O)C1CCC=O       3.52831    0.742370    0.710620   4.7211   72.92 -0.2421 -0.0147  0.2274  1608.7094  0.156651 -460.141110 -460.131221 -460.130277 -460.177198  35.191 -1797.192679 -1807.873509 -1818.542417 -1670.071278
76724    gdb_76725                 OC1C(O)C1CNC=O       3.53968    0.871830    0.799520   5.3020   69.92 -0.2409  0.0381  0.2790  1435.1897  0.147051 -476.215001 -476.205623 -476.204679 -476.250168  33.940 -1694.955775 -1705.068082 -1715.143994 -1573.633812
76725    gdb_76726                 OC1C(O)C1COC=N       3.33797    0.939430    0.837400   4.7591   70.39 -0.2440  0.0297  0.2736  1384.0631  0.146245 -476.181139 -476.171637 -476.170693 -476.216224  34.193 -1673.707065 -1683.741561 -1693.817473 -1552.333647
76726    gdb_76727                 OC1C(O)C1COC=O       3.36486    0.929030    0.835520   4.6190   65.64 -0.2530  0.0135  0.2666  1363.8828  0.133793 -496.085053 -496.075615 -496.074671 -496.120657  33.270 -1625.683174 -1634.869278 -1644.352194 -1511.372997
76727    gdb_76728                 OC1C(O)C1NCC=O       3.59176    0.753570    0.730270   1.8422   69.62 -0.2435 -0.0367  0.2068  1567.1619  0.145700 -476.182562 -476.173140 -476.172196 -476.218198  33.675 -1674.600010 -1684.684707 -1694.760619 -1553.572349
76728    gdb_76729                 OC1C(O)C1OCC=O       3.38501    0.861710    0.825490   2.6464   65.27 -0.2441 -0.0330  0.2111  1414.2812  0.132457 -496.056172 -496.046677 -496.045733 -496.091807  33.403 -1607.560086 -1616.710423 -1626.193339 -1493.269362
76729    gdb_76730              CC12CC1(C)C(O)C2O       1.95602    1.805270    1.244240   1.4864   79.13 -0.2404  0.0592  0.2996  1117.8382  0.180823 -424.204834 -424.195210 -424.194265 -424.238502  36.991 -1973.513295 -1986.138149 -1997.992421 -1831.758384
76730    gdb_76731              CC12CC1(O)C(O)C2O       1.97670    1.868500    1.259670   2.6123   72.08 -0.2224  0.0494  0.2717  1065.8230  0.157791 -460.130313 -460.121274 -460.120330 -460.163447  35.116 -1790.417464 -1801.631677 -1812.300585 -1661.442402
76731    gdb_76732              CC12NC1(C)C(O)C2O       1.98425    1.813780    1.231650   2.0023   75.58 -0.2384  0.0520  0.2903  1102.2255  0.169260 -440.250322 -440.240763 -440.239819 -440.284026  36.284 -1853.453253 -1865.229714 -1876.491618 -1718.098307
76732    gdb_76733              CC12OC1(C)C(O)C2O       2.02306    1.808400    1.219120   1.8130   71.62 -0.2386  0.0493  0.2878  1091.2275  0.156318 -460.133230 -460.123703 -460.122759 -460.166941  35.843 -1792.247908 -1803.155897 -1813.824805 -1663.634918
76733    gdb_76734              CC1C(C)C2(C)CC12C       1.92153    1.704670    1.110140   0.3050   93.07 -0.2335  0.0778  0.3114  1262.5594  0.227084 -352.349867 -352.339384 -352.338440 -352.384188  40.324 -2337.189273 -2352.830563 -2367.057447 -2169.614250
76734    gdb_76735              CC1C(C)C2(C)OC12C       1.97618    1.785670    1.129090   1.7609   85.89 -0.2357  0.0819  0.3176  1211.4624  0.202623 -388.282869 -388.272464 -388.271520 -388.317322  39.059 -2158.814193 -2172.726695 -2185.767587 -2004.436938
76735    gdb_76736              CC1C(C)C2(O)CC12C       1.96511    1.710630    1.122580   1.0105   85.71 -0.2359  0.0749  0.3108  1212.5452  0.203514 -388.273191 -388.262926 -388.261981 -388.307388  39.169 -2152.741161 -2166.741514 -2179.781778 -1998.203264
76736    gdb_76737              CC1C(C)C2(O)CC12O       1.96006    1.748270    1.128510   1.3565   78.34 -0.2256  0.0671  0.2927  1165.3358  0.179942 -424.195036 -424.185110 -424.184165 -424.228898  37.918 -1967.364962 -1979.800308 -1991.654580 -1825.731788
76737    gdb_76738              CC1C(O)C2(C)CC12C       1.97471    1.727100    1.130830   1.3298   86.23 -0.2365  0.0703  0.3068  1207.1565  0.203620 -388.277320 -388.267022 -388.266078 -388.311641  39.032 -2155.332145 -2169.311791 -2182.352683 -2000.872060
76738    gdb_76739              CC1C(O)C2(C)CC12O       2.02580    1.730730    1.145090   1.2882   78.88 -0.2399  0.0657  0.3056  1156.8346  0.179893 -424.200298 -424.190241 -424.189296 -424.234431  37.945 -1970.666914 -1983.020056 -1994.874329 -1829.203795
76739    gdb_76740              CC1C(O)C2(C)NC12C       2.01255    1.769440    1.145100   2.8618   82.47 -0.2264  0.0675  0.2939  1176.4395  0.192822 -404.324337 -404.314467 -404.313523 -404.358241  37.705 -2036.231564 -2049.590604 -2062.038500 -1887.887182
76740    gdb_76741              CC1C(O)C2(C)OC12C       2.03216    1.803420    1.150810   2.1887   78.59 -0.2411  0.0794  0.3205  1156.0985  0.179742 -424.210980 -424.201064 -424.200119 -424.245055  37.281 -1977.369965 -1989.811586 -2001.665859 -1835.870451
76741    gdb_76742              CC1C(O)C2(O)CC12C       2.01765    1.734830    1.143460   0.9402   78.83 -0.2423  0.0693  0.3116  1157.1321  0.179991 -424.200670 -424.190674 -424.189730 -424.234695  37.883 -1970.900347 -1983.291768 -1995.146668 -1829.369458
76742    gdb_76743              CC1C(O)C2(O)CC12O       2.01085    1.780620    1.152960   1.0491   71.60 -0.2245  0.0640  0.2884  1108.6718  0.156060 -460.120773 -460.110896 -460.109951 -460.154953  36.850 -1784.431028 -1795.119389 -1805.787669 -1656.112340
76743    gdb_76744              CC1N(C)C2(C)CC12O       2.01926    1.781270    1.164820   1.8381   82.78 -0.1967  0.0738  0.2705  1165.5989  0.191642 -404.305935 -404.295871 -404.294927 -404.339862  38.366 -2024.684144 -2037.921446 -2050.369342 -1876.354194
76744    gdb_76745              OC1C(O)C2(O)CC12O       2.12787    1.759570    1.175390   1.9667   64.26 -0.2379  0.0546  0.2925  1053.2912  0.133322 -496.048839 -496.039627 -496.038682 -496.082229  34.946 -1602.958563 -1612.286484 -1621.768773 -1487.259081
76745    gdb_76746                CC12CCC1C(O)C2O       2.25733    1.619540    1.342220   1.7740   77.54 -0.2429  0.0502  0.2931  1082.2027  0.182355 -424.200639 -424.191682 -424.190738 -424.234080  35.061 -1970.880895 -1983.924297 -1995.779197 -1828.983540
76746    gdb_76747                CC12COC1C(O)C2O       2.38170    1.594940    1.389480   2.5742   70.66 -0.2416  0.0429  0.2844  1037.1939  0.158360 -460.119430 -460.110700 -460.109756 -460.152598  33.390 -1783.588283 -1794.996397 -1805.665305 -1654.634556
76747    gdb_76748                CC12OCC1C(O)C2O       2.33509    1.734740    1.364100   2.5821   70.62 -0.2406  0.0447  0.2853  1024.1485  0.158311 -460.123383 -460.114682 -460.113738 -460.156532  33.451 -1786.068827 -1797.495138 -1808.164046 -1657.103177
76748    gdb_76749              CC1C(C)C2(C)CCC12       2.14224    1.493330    1.310760   0.1651   91.80 -0.2526  0.0762  0.3288  1199.3952  0.228719 -352.343239 -352.333550 -352.332605 -352.377098  38.209 -2333.030144 -2349.169675 -2363.395932 -2165.165211
76749    gdb_76750              CC1C(C)C2(C)COC12       2.18014    1.590530    1.307670   1.7958   84.79 -0.2370  0.0737  0.3108  1148.5464  0.204904 -388.268612 -388.259099 -388.258155 -388.302637  36.473 -2149.867797 -2164.340037 -2177.380929 -1995.221969
76750    gdb_76751              CC1C(C)C2(C)OCC12       2.23204    1.600990    1.306510   1.6278   84.72 -0.2356  0.0718  0.3074  1142.8325  0.204913 -388.272380 -388.262902 -388.261957 -388.306236  36.546 -2152.232251 -2166.726454 -2179.766718 -1997.480374
76751    gdb_76752              CC1C(C)C2(O)CCC12       2.16262    1.517020    1.319480   1.2633   84.44 -0.2396  0.0749  0.3145  1150.8142  0.204837 -388.270020 -388.260451 -388.259506 -388.303963  37.259 -2150.751329 -2165.188429 -2178.228694 -1996.054046
76752    gdb_76753              CC1C(C)C2(O)COC12       2.18312    1.646210    1.306640   0.7377   77.70 -0.2413  0.0616  0.3029  1099.0964  0.181359 -424.195141 -424.185983 -424.185039 -424.228733  35.224 -1967.430850 -1980.348123 -1992.203023 -1825.628249
76753    gdb_76754              CC1C(O)C2(C)CCC12       2.11194    1.663480    1.273250   1.4426   84.45 -0.2472  0.0585  0.3057  1143.5097  0.205154 -388.271188 -388.261682 -388.260738 -388.304954  37.023 -2151.484260 -2165.960893 -2179.001785 -1996.675907
76754    gdb_76755              CC1C(O)C2(C)COC12       2.30242    1.556050    1.364870   1.3302   77.74 -0.2449  0.0601  0.3050  1094.9663  0.181528 -424.195879 -424.186651 -424.185707 -424.229708  35.140 -1967.893952 -1980.767299 -1992.622199 -1826.240070
76755    gdb_76756              CC1C(O)C2(C)OCC12       2.34897    1.596530    1.359600   2.4173   77.58 -0.2431  0.0614  0.3045  1084.5840  0.182075 -424.202656 -424.193741 -424.192797 -424.235917  34.603 -1972.146580 -1985.216338 -1997.071238 -1830.136274
76756    gdb_76757              CC1C(O)C2(O)CCC12       2.12775    1.690770    1.285630   1.3615   77.05 -0.2347  0.0550  0.2896  1094.5843  0.181545 -424.197259 -424.187997 -424.187053 -424.230704  35.949 -1968.759914 -1981.611926 -1993.466826 -1826.865069
76757    gdb_76758              CC1C(O)C2(O)COC12       2.29374    1.607220    1.360160   0.8977   70.38 -0.2429  0.0518  0.2948  1047.0080  0.157553 -460.120079 -460.110918 -460.109974 -460.154425  34.216 -1783.995537 -1795.133194 -1805.802102 -1655.781015
76758    gdb_76759                CC1C(O)C2CCC12C       2.17692    1.515150    1.330630   1.5374   84.32 -0.2498  0.0581  0.3079  1144.5183  0.205126 -388.270753 -388.261264 -388.260319 -388.304459  37.043 -2151.211294 -2165.698594 -2178.738858 -1996.365290
76759    gdb_76760                CC1C(O)C2CCC12O       2.20336    1.532210    1.346050   2.0979   77.05 -0.2448  0.0553  0.3001  1095.2783  0.181316 -424.196999 -424.187660 -424.186716 -424.230572  36.066 -1968.596762 -1981.400456 -1993.255356 -1826.782238
76760    gdb_76761                CC1C(O)C2COC12C       2.23010    1.714630    1.322460   1.4205   77.41 -0.2446  0.0594  0.3039  1080.1382  0.181479 -424.199283 -424.190076 -424.189132 -424.233047  35.218 -1970.029993 -1982.916517 -1994.771417 -1828.335323
76761    gdb_76762                CC1C(O)C2OCC12C       2.20071    1.679880    1.328500   2.5755   77.31 -0.2443  0.0558  0.3002  1085.6170  0.182147 -424.197804 -424.188884 -424.187940 -424.231138  34.500 -1969.101907 -1982.168527 -1994.023427 -1827.137408
76762    gdb_76763                CC1C(O)C2OCC12O       2.20917    1.727260    1.335550   2.3230   70.33 -0.2487  0.0471  0.2958  1036.3038  0.158478 -460.123720 -460.115142 -460.114198 -460.156720  33.305 -1786.280297 -1797.783792 -1808.452700 -1657.221149
76763    gdb_76764                CC1C2OCC2(C)N1C       2.19801    1.646430    1.267830   2.2696   82.15 -0.1996  0.0642  0.2638  1133.0980  0.192397 -404.303239 -404.293703 -404.292759 -404.336976  36.109 -2022.992380 -2036.561007 -2049.008903 -1874.543203
76764    gdb_76765                CC1N(C)C2COC12C       2.14911    1.563320    1.327660   1.9594   83.04 -0.2091  0.0768  0.2859  1143.1726  0.192396 -404.311294 -404.301787 -404.300843 -404.345022  36.011 -2028.046965 -2041.633789 -2054.081686 -1879.592140
76765    gdb_76766              OC1C(O)C2(O)CCC12       2.23690    1.697900    1.347390   2.3208   70.24 -0.2445  0.0479  0.2924  1029.8373  0.158421 -460.126574 -460.117762 -460.116818 -460.160032  34.119 -1788.071208 -1799.427866 -1810.096774 -1659.299458
76766    gdb_76767              OC1C(O)C2(O)CNC12       2.32308    1.716990    1.387510   2.0927   66.47 -0.2404  0.0494  0.2898   992.3227  0.148012 -476.173455 -476.165291 -476.164347 -476.205968  32.075 -1668.885286 -1679.759389 -1689.835301 -1545.897914
76767    gdb_76768              OC1C(O)C2(O)COC12       2.34224    1.743780    1.389090   1.0150   62.76 -0.2526  0.0384  0.2911   973.1419  0.135220 -496.052354 -496.044152 -496.043207 -496.085135  31.466 -1605.164257 -1615.125962 -1624.608251 -1489.082622
76768    gdb_76769             CC1C(C)C2(CC2)C1=O       2.21058    1.578750    1.080390   2.8581   84.05 -0.2306 -0.0155  0.2151  1200.8057  0.180974 -387.097362 -387.087823 -387.086879 -387.131855  35.606 -2042.749500 -2055.428320 -2067.283220 -1901.768308
76769    gdb_76770             CC1C(C)C2(CN2)C1=O       2.27663    1.555210    1.088270   4.1391   80.53 -0.2306 -0.0249  0.2057  1179.3368  0.169609 -403.132945 -403.123580 -403.122635 -403.167182  34.731 -1916.473982 -1928.372808 -1939.634084 -1781.709522
76770    gdb_76771             CC1C(C)C2(CO2)C1=O       2.32648    1.549840    1.100250   3.3854   76.70 -0.2396 -0.0364  0.2032  1156.8538  0.156861 -423.014808 -423.005501 -423.004557 -423.049032  33.999 -1854.612890 -1865.659558 -1876.328466 -1726.577836
76771    gdb_76772             CC1C(O)C(=O)C11CC1       2.34898    1.530470    1.118820   2.3472   76.80 -0.2415 -0.0294  0.2121  1141.2820  0.157160 -423.019584 -423.010121 -423.009177 -423.054001  34.512 -1857.609873 -1868.558650 -1879.227558 -1729.695928
76772    gdb_76773             CC1C(O)C(=O)C11CN1       2.37236    1.528030    1.120960   2.9911   73.12 -0.2393 -0.0403  0.1990  1121.0296  0.145818 -439.054512 -439.045231 -439.044286 -439.088816  33.626 -1730.923336 -1741.097139 -1751.172424 -1609.315856
76773    gdb_76774             CC1C(O)C(=O)C11CO1       2.11273    1.737820    1.113640   2.1095   69.47 -0.2382 -0.0510  0.1871  1097.6400  0.133264 -458.934241 -458.925170 -458.924226 -458.968603  32.761 -1667.723139 -1677.140167 -1686.623083 -1552.889620
76774    gdb_76775             CC1C(O)C2(CC2)C1=O       2.21552    1.650790    1.105720   3.2491   77.52 -0.2317 -0.0186  0.2131  1141.3807  0.157422 -423.022727 -423.013437 -423.012493 -423.057078  34.323 -1859.582133 -1870.639470 -1881.308378 -1731.626773
76775    gdb_76776             CC1C(O)C2(CN2)C1=O       2.22700    1.652290    1.099570   2.6028   73.73 -0.2364 -0.0373  0.1992  1124.9743  0.146238 -439.058151 -439.049027 -439.048083 -439.092585  33.353 -1733.206841 -1743.479163 -1753.555075 -1611.680938
76776    gdb_76777             CC1C(O)C2(CO2)C1=O       2.40663    1.583780    1.122880   3.1105   69.86 -0.2470 -0.0448  0.2021  1101.6423  0.133316 -458.938881 -458.929842 -458.928898 -458.973010  32.633 -1670.634781 -1680.071889 -1689.554805 -1555.655052
76777    gdb_76778             CC1N(C)C(=N)C11CO1       2.22072    1.636480    1.061850   3.9814   79.60 -0.2249  0.0212  0.2461  1173.4659  0.157561 -419.176886 -419.167380 -419.166435 -419.211469  34.089 -1795.443184 -1806.364350 -1817.032631 -1667.273215
76778    gdb_76779             CC1N(C)C(=O)C11CC1       2.24008    1.600280    1.069100   3.6779   82.27 -0.2369  0.0369  0.2737  1190.9189  0.169977 -403.165981 -403.156452 -403.155508 -403.200353  34.583 -1937.204369 -1949.000283 -1960.262187 -1802.524623
76779    gdb_76780             CC1N(C)C(=O)C11CN1       2.25830    1.605060    1.067970   5.0492   78.58 -0.2360  0.0260  0.2620  1170.7685  0.158668 -419.201695 -419.192355 -419.191410 -419.235884  33.688 -1811.011054 -1822.036387 -1832.704668 -1682.593847
76780    gdb_76781             CC1N(C)C(=O)C11CO1       2.26728    1.614750    1.067080   4.3063   74.76 -0.2448  0.0137  0.2584  1154.0332  0.146001 -439.083833 -439.074613 -439.073669 -439.117913  32.925 -1749.322527 -1759.534608 -1769.610521 -1627.574486
76781    gdb_76782             CC1N(C)C2(CC2)C1=O       2.12894    1.749810    1.131410   2.6561   80.82 -0.2105 -0.0198  0.1907  1144.0120  0.168860 -403.127744 -403.118382 -403.117438 -403.161716  34.965 -1913.210308 -1925.111016 -1936.372920 -1778.279557
76782    gdb_76783             OC1C(O)C2(CC2)C1=O       2.40875    1.576930    1.132580   1.2177   70.04 -0.2485 -0.0390  0.2095  1088.6194  0.134116 -458.945422 -458.936528 -458.935583 -458.979567  32.667 -1674.739317 -1684.267414 -1693.749702 -1559.769628
76783    gdb_76784             OC1C(O)C2(CN2)C1=O       2.42530    1.600410    1.138770   2.3004   66.55 -0.2470 -0.0506  0.1965  1064.3195  0.122764 -474.980998 -474.972282 -474.971338 -475.015270  31.707 -1548.459406 -1557.210019 -1566.099939 -1439.946785
76784    gdb_76785             OC1C(O)C2(CO2)C1=O       2.55969    1.536770    1.163970   3.0253   62.76 -0.2575 -0.0561  0.2014  1043.7438  0.110161 -494.857827 -494.849343 -494.848399 -494.891086  30.880 -1483.439434 -1491.447076 -1499.744000 -1381.028710
76785    gdb_76786              CC1C(C)C2(CC2)C1C       1.85048    1.755140    1.123060   0.2275   92.28 -0.2556  0.0776  0.3332  1247.2895  0.227844 -352.343387 -352.333312 -352.332368 -352.377656  39.309 -2333.123015 -2349.020328 -2363.247212 -2165.515361
76786    gdb_76787              CC1C(C)C2(CC2)C1O       1.90376    1.761010    1.140640   1.5202   85.03 -0.2478  0.0659  0.3136  1194.2392  0.204657 -388.271519 -388.261742 -388.260797 -388.305561  37.928 -2151.691965 -2165.998543 -2179.038808 -1997.056805
76787    gdb_76788              CC1C(C)C2(CN2)C1O       1.94248    1.826150    1.180140   2.8918   81.43 -0.2421  0.0604  0.3024  1149.9058  0.194082 -404.316311 -404.306942 -404.305998 -404.349938  36.383 -2031.195177 -2044.868598 -2057.316494 -1882.676975
76788    gdb_76789              CC1C(C)C2(CO2)C1C       1.88513    1.837340    1.161470   1.6203   85.15 -0.2534  0.0705  0.3239  1188.2306  0.203988 -388.270230 -388.260306 -388.259362 -388.304535  37.637 -2150.883106 -2165.097440 -2178.138332 -1996.412981
76789    gdb_76790              CC1C(C)C2(CO2)C1O       1.94279    1.877860    1.202580   2.0282   77.88 -0.2535  0.0633  0.3168  1122.9586  0.180940 -424.198428 -424.188970 -424.188026 -424.232205  35.990 -1969.493472 -1982.222492 -1994.077392 -1827.806960
76790    gdb_76791              CC1C(O)C(C)C11CC1       1.92618    1.763210    1.142400   1.3263   85.60 -0.2461  0.0656  0.3117  1194.4237  0.204393 -388.270284 -388.260443 -388.259499 -388.304451  37.994 -2150.916992 -2165.183409 -2178.224301 -1996.360270
76791    gdb_76792              CC1C(O)C(C)C11CN1       1.91966    1.788490    1.143750   1.1419   81.99 -0.2349  0.0621  0.2971  1173.1387  0.193364 -404.313422 -404.303748 -404.302803 -404.347403  37.013 -2029.382304 -2042.864335 -2055.311603 -1881.086239
76792    gdb_76793              CC1C(O)C(C)C11CO1       1.92428    1.793490    1.140240   2.0871   78.25 -0.2510  0.0578  0.3088  1158.8033  0.180471 -424.197514 -424.187893 -424.186949 -424.231555  36.349 -1968.919929 -1981.546665 -1993.401565 -1827.399079
76793    gdb_76794              CC1C(O)C(O)C11CC1       1.99909    1.768700    1.167520   1.0736   78.37 -0.2442  0.0554  0.2996  1138.1617  0.181463 -424.199664 -424.190205 -424.189261 -424.233600  36.238 -1970.269073 -1982.997466 -1994.852366 -1828.682335
76794    gdb_76795              CC1C(O)C(O)C11CN1       1.99983    1.782800    1.166130   2.3332   74.72 -0.2339  0.0503  0.2842  1118.3206  0.170086 -440.240713 -440.231325 -440.230381 -440.274726  35.431 -1847.423519 -1859.307284 -1870.569188 -1712.262473
76795    gdb_76796              CC1C(O)C(O)C11CO1       1.99322    1.795660    1.162670   2.5492   70.95 -0.2422  0.0429  0.2851  1104.0999  0.157298 -460.124189 -460.114901 -460.113957 -460.158080  34.733 -1786.574599 -1797.632562 -1808.301470 -1658.074561
76796    gdb_76797              CC1C(O)C2(CC2)C1O       1.96427    1.760720    1.156160   1.0352   77.90 -0.2541  0.0504  0.3045  1143.3078  0.181306 -424.198368 -424.188818 -424.187873 -424.232285  36.629 -1969.455822 -1982.127111 -1993.981384 -1827.857161
76797    gdb_76798              CC1C(O)C2(CN2)C1O       2.58774    1.386760    1.255710   2.4306   75.59 -0.2452  0.0506  0.2958  1119.7621  0.170410 -440.237382 -440.228227 -440.227283 -440.270787  35.153 -1845.333287 -1857.363262 -1868.625166 -1709.790715
76798    gdb_76799              CC1C(O)C2(CO2)C1O       1.98988    1.921840    1.237730   1.4090   70.64 -0.2540  0.0471  0.3011  1062.3744  0.157795 -460.124711 -460.115658 -460.114714 -460.158091  34.458 -1786.902159 -1798.107587 -1808.776495 -1658.081463
76799    gdb_76800              CC1N(C)C(C)C11CO1       2.30640    1.470140    1.160670   2.3703   82.22 -0.2012  0.0666  0.2679  1189.8617  0.191946 -404.302941 -404.293140 -404.292195 -404.337017  36.936 -2022.805382 -2036.207719 -2048.654988 -1874.568931
76800    gdb_76801              OC1C(O)C2(CC2)C1O       2.21915    1.668470    1.192560   2.0563   70.98 -0.2482  0.0459  0.2942  1085.5301  0.158778 -460.127823 -460.119101 -460.118157 -460.161554  33.902 -1788.854967 -1800.268100 -1810.937008 -1660.254527
76801    gdb_76802              OC1C(O)C2(CN2)C1O       2.19782    1.824180    1.257690   1.7897   67.17 -0.2610  0.0463  0.3073  1026.2533  0.148586 -476.176788 -476.168755 -476.167811 -476.209266  31.783 -1670.976773 -1681.933080 -1692.008993 -1547.967439
76802    gdb_76803              OC1C(O)C2(CO2)C1O       2.02392    1.962140    1.253050   3.9857   64.34 -0.2462  0.0317  0.2778  1018.3140  0.134312 -496.045198 -496.036591 -496.035647 -496.078269  32.734 -1600.673803 -1610.381367 -1619.864283 -1484.774145
76803    gdb_76804            CC1C(C)C23CC(C2)C13       2.62701    1.536350    1.274640   0.4406   91.26 -0.2258  0.0789  0.3046  1131.5703  0.206325 -351.041396 -351.032964 -351.032020 -351.073749  34.395 -2143.963565 -2159.114769 -2172.155661 -1988.524565
76804    gdb_76805            CC1C(C)C23CC(C2)N13       2.63802    1.599560    1.319910   1.2574   87.93 -0.2021  0.0793  0.2813  1092.7153  0.193866 -367.080711 -367.072312 -367.071368 -367.113021  34.098 -2020.029910 -2034.312642 -2046.760538 -1870.941301
76805    gdb_76806            CC1C(C)C23CC(O2)C13       2.67117    1.654490    1.354980   1.6770   83.79 -0.2255  0.0717  0.2972  1058.5184  0.181587 -386.969255 -386.961001 -386.960057 -387.001383  33.341 -1962.361205 -1975.846373 -1987.701273 -1819.895954
76806    gdb_76807            CC1C(C)C23CN(C2)C13       2.69427    1.527900    1.267800   2.1663   87.45 -0.2028  0.0589  0.2616  1114.9304  0.194444 -367.058636 -367.050216 -367.049272 -367.091061  33.865 -2006.177648 -2020.447203 -2032.895099 -1857.161204
76807    gdb_76808            CC1C(O)C23CC(C2)C13       2.71701    1.558540    1.304420   1.4587   84.24 -0.2285  0.0659  0.2944  1075.2030  0.182911 -386.967194 -386.958978 -386.958034 -386.999516  33.064 -1961.067909 -1974.576923 -1986.431823 -1818.724395
76808    gdb_76809            CC1C(O)C23CC(C2)N13       2.73183    1.624180    1.354770   1.2060   80.92 -0.2051  0.0636  0.2687  1035.2704  0.170501 -403.005808 -402.997656 -402.996712 -403.038005  32.734 -1836.694370 -1849.354364 -1860.616268 -1700.649791
76809    gdb_76810            CC1C(O)C23CC(O2)C13       2.76346    1.674570    1.385240   2.1676   76.26 -0.2369  0.0588  0.2957  1003.5138  0.158603 -422.897815 -422.889999 -422.889055 -422.929622  31.650 -1781.198729 -1793.181014 -1803.849922 -1651.646986
76810    gdb_76811            CC1C(O)C23CN(C2)C13       2.78596    1.551010    1.297540   2.8512   80.52 -0.2058  0.0519  0.2577  1058.2430  0.171015 -402.984121 -402.975951 -402.975006 -403.016431  32.528 -1823.085582 -1835.734281 -1846.995558 -1687.111912
76811    gdb_76812              CC1C(O)C2C3CC12C3       2.72276    1.580780    1.324050   1.6132   84.20 -0.2256  0.0619  0.2875  1066.2065  0.182748 -386.969701 -386.961558 -386.960613 -387.001749  33.084 -1962.641074 -1976.195896 -1988.050168 -1820.125623
76812    gdb_76813              CC1C(O)C2C3CC12O3       2.74797    1.597520    1.333860   2.9819   76.31 -0.2212  0.0489  0.2701  1025.6472  0.157604 -422.872094 -422.863916 -422.862972 -422.904225  32.556 -1765.058570 -1776.813696 -1787.482604 -1635.710140
76813    gdb_76814              CC1C(O)C2N3CC12C3       2.80118    1.568740    1.315510   3.3056   80.44 -0.2038  0.0454  0.2492  1050.5959  0.170734 -402.985694 -402.977530 -402.976585 -403.017852  32.628 -1824.072654 -1836.725118 -1847.986395 -1688.003603
76814    gdb_76815              CC1C2N3CC2(C3)N1C       2.82992    1.565270    1.310300   1.7214   84.34 -0.2029  0.0465  0.2495  1073.3904  0.182441 -383.089828 -383.081559 -383.080614 -383.122018  33.212 -1877.146738 -1890.621866 -1902.476139 -1734.360202
76815    gdb_76816              CC1N(C)C2C3CC12O3       2.73967    1.561710    1.221770   1.9570   81.37 -0.2179  0.0491  0.2670  1095.4031  0.168933 -402.980847 -402.972532 -402.971588 -403.013142  32.989 -1821.031118 -1833.588828 -1844.850732 -1685.048035
76816    gdb_76817            OC1C(O)C23CC(C2)C13       2.88792    1.566420    1.343750   2.4312   76.59 -0.2300  0.0507  0.2807  1014.6577  0.159660 -422.898839 -422.891054 -422.890110 -422.930629  31.571 -1781.841298 -1793.843036 -1804.511944 -1652.278888
76817    gdb_76818            OC1C(O)C23CC(O2)C13       2.94632    1.682780    1.429720   2.9510   68.92 -0.2464  0.0470  0.2933   944.3914  0.135684 -458.827902 -458.820744 -458.819800 -458.859073  29.495 -1600.994460 -1611.611912 -1621.094828 -1484.158559
76818    gdb_76819            OC1C(O)C23CN(C2)C13       2.97965    1.551200    1.331640   1.4720   72.93 -0.2071  0.0337  0.2408   999.9588  0.147724 -438.914516 -438.906775 -438.905831 -438.946311  31.042 -1643.074586 -1654.214753 -1664.290665 -1519.892686
76819    gdb_76820               CC1C(C)C2=CCCC12       2.58769    1.463510    1.149330   0.4904   91.96 -0.2190  0.0281  0.2471  1195.6158  0.206782 -351.150625 -351.141782 -351.140838 -351.183702  34.944 -2212.505745 -2227.399044 -2240.439936 -2057.521062
76820    gdb_76821               CC1C(C)C2=CCOC12       2.69020    1.518100    1.225370   1.5094   84.53 -0.2245  0.0120  0.2365  1117.6249  0.182759 -387.068642 -387.060019 -387.059075 -387.101527  33.350 -2024.727442 -2037.981060 -2049.835960 -1882.737216
76821    gdb_76822               CC1C(O)C2=CCCC12       2.64413    1.478540    1.172140   1.4907   84.46 -0.2277  0.0162  0.2438  1137.3569  0.183710 -387.077143 -387.068706 -387.067761 -387.109850  33.424 -2030.061896 -2043.432230 -2055.286503 -1887.959973
76822    gdb_76823               CC1C(O)C2=CCOC12       2.73557    1.539950    1.246410   0.7741   77.15 -0.2341 -0.0003  0.2338  1061.2973  0.159392 -422.994389 -422.986071 -422.985127 -423.027084  31.970 -1841.799783 -1853.467058 -1864.135966 -1712.805268
76823    gdb_76824               CC1C(O)C2=NCCN12       2.73069    1.586240    1.205550   2.6185   76.06 -0.2237  0.0159  0.2396  1074.2620  0.160712 -419.190456 -419.182080 -419.181136 -419.223313  31.721 -1803.958481 -1815.588732 -1826.257640 -1674.705432
76824    gdb_76825               CC1C(O)C2CCC=C12       2.70199    1.480310    1.183200   1.0866   84.96 -0.2299  0.0184  0.2483  1138.0008  0.183511 -387.076778 -387.068298 -387.067354 -387.109569  33.433 -2029.832855 -2043.176207 -2055.031107 -1887.783643
76825    gdb_76826               CC1C(O)C2OCC=C12       2.80585    1.569740    1.271770   1.6367   77.41 -0.2377  0.0016  0.2393  1053.6944  0.159488 -422.995235 -422.987041 -422.986096 -423.027702  31.761 -1842.330656 -1854.075742 -1864.744022 -1713.193069
76826    gdb_76827               OC1C(O)C2=CCCC12       2.75536    1.524670    1.214070   0.3142   77.65 -0.2306  0.0091  0.2397  1074.6058  0.160184 -423.003574 -422.995322 -422.994377 -423.036379  31.917 -1847.563454 -1859.272144 -1869.940424 -1718.637964
76827    gdb_76828               OC1C(O)C2=CCOC12       2.90949    1.592400    1.311010   1.8087   69.83 -0.2460 -0.0091  0.2369   990.6911  0.136698 -458.922023 -458.914454 -458.913510 -458.953875  29.767 -1660.056234 -1670.415780 -1679.898696 -1543.647667
76828    gdb_76829               CC1C(C)C2C1CC2=O       2.36030    1.544480    1.245570   2.9270   81.73 -0.2346 -0.0179  0.2166  1118.8304  0.181854 -387.090079 -387.081207 -387.080263 -387.123869  34.197 -2038.179352 -2051.276720 -2063.131620 -1896.757022
76829    gdb_76830               CC1C(C)C2C1NC2=O       2.35112    1.606900    1.305370   3.6945   78.31 -0.2410  0.0295  0.2705  1076.3107  0.171384 -403.163599 -403.154928 -403.153984 -403.196763  33.305 -1935.709643 -1948.043960 -1959.305864 -1800.271865
76830    gdb_76831               CC1C(C)C2C1OC2=N       2.40282    1.602820    1.306880   2.7040   79.36 -0.2572  0.0261  0.2833  1078.6819  0.171156 -403.141255 -403.132658 -403.131714 -403.174406  32.974 -1921.688582 -1934.069334 -1945.331238 -1786.242647
76831    gdb_76832               CC1C(C)C2C1OC2=O       2.41624    1.611930    1.316580   4.1082   74.23 -0.2690  0.0087  0.2777  1055.7114  0.159220 -423.046036 -423.037617 -423.036673 -423.079053  31.915 -1874.208741 -1885.812637 -1896.481545 -1745.416284
76832    gdb_76833               CC1C(C)N2C1CC2=O       2.22920    1.742840    1.342380   3.6712   78.34 -0.2332  0.0021  0.2353  1057.1950  0.171035 -403.147331 -403.138779 -403.137835 -403.180347  32.955 -1925.501326 -1937.910317 -1949.172221 -1789.970678
76833    gdb_76834             CC1C(C)N2CC(=O)C12       2.34689    1.606410    1.277080   2.3795   78.19 -0.2248 -0.0274  0.1974  1085.3237  0.170202 -403.123048 -403.114367 -403.113423 -403.156517  33.273 -1910.263525 -1922.591567 -1933.853471 -1775.017138
76834    gdb_76835               CC1C(O)C2C1CC2=O       2.66297    1.487770    1.253730   4.1467   75.29 -0.2335 -0.0132  0.2203  1074.8018  0.157989 -423.015806 -423.007084 -423.006140 -423.049602  33.051 -1855.239144 -1866.652905 -1877.321813 -1726.935516
76835    gdb_76836               CC1C(O)C2C1NC2=O       2.48615    1.609080    1.332640   4.8404   71.81 -0.2400  0.0305  0.2705  1026.9074  0.147530 -439.087454 -439.078937 -439.077993 -439.120570  32.195 -1751.594737 -1762.247957 -1772.323869 -1629.241777
76836    gdb_76837               CC1C(O)C2C1OC2=N       2.38894    1.700180    1.388460   2.5201   72.08 -0.2629  0.0101  0.2730  1006.5445  0.147783 -439.068665 -439.060374 -439.059430 -439.101609  31.494 -1739.804471 -1750.599508 -1760.675420 -1617.343579
76837    gdb_76838               CC1C(O)C2C1OC2=O       2.58893    1.616030    1.358740   4.1886   67.58 -0.2684  0.0065  0.2749   999.6130  0.135430 -458.971396 -458.963154 -458.962210 -459.004320  30.729 -1691.038236 -1700.975469 -1710.458385 -1575.302359
76838    gdb_76839             CC1C(O)C2CC(=O)C12       2.49912    1.526350    1.248860   1.5384   74.55 -0.2421 -0.0244  0.2177  1070.0996  0.158125 -423.017021 -423.008292 -423.007348 -423.050698  33.089 -1856.001567 -1867.410936 -1878.079844 -1727.623266
76839    gdb_76840             CC1C(O)C2CC(=O)N12       2.28824    1.809860    1.389580   4.1011   71.76 -0.2334  0.0032  0.2367   996.3298  0.147242 -439.074013 -439.065670 -439.064726 -439.106898  31.735 -1743.160389 -1753.922796 -1763.998708 -1620.662474
76840    gdb_76841               CC1C(O)C2N1CC2=O       2.62294    1.559500    1.289430   3.7423   71.94 -0.2266 -0.0241  0.2025  1038.6284  0.146367 -439.048101 -439.039617 -439.038672 -439.081378  32.105 -1726.900375 -1737.574304 -1747.649588 -1604.648445
76841    gdb_76842             CC1C(O)C2NC(=O)C12       2.37056    1.683370    1.360920   4.1923   71.29 -0.2403  0.0267  0.2669  1011.7170  0.147799 -439.089122 -439.080651 -439.079706 -439.122230  31.992 -1752.641422 -1763.323508 -1773.398792 -1630.283442
76842    gdb_76843             CC1C(O)C2OC(=N)C12       2.44903    1.650750    1.345820   1.6773   72.16 -0.2624  0.0154  0.2778  1018.6469  0.147944 -439.068063 -439.059908 -439.058964 -439.100784  31.374 -1739.426710 -1750.307089 -1760.383001 -1616.825884
76843    gdb_76844             CC1C(O)C2OC(=O)C12       2.46338    1.660440    1.355960   3.2162   67.09 -0.2707 -0.0029  0.2678   995.9193  0.135946 -458.972563 -458.964562 -458.963617 -459.005197  30.359 -1691.770539 -1701.859001 -1711.341290 -1575.852684
76844    gdb_76845               CC1C2CC(=O)C2N1C       2.24508    1.704480    1.345390   2.5286   79.46 -0.1985 -0.0223  0.1762  1059.6481  0.169913 -403.124206 -403.115397 -403.114453 -403.157619  33.430 -1910.990181 -1923.237901 -1934.499805 -1775.708653
76845    gdb_76846               CC1C2NC(=O)C2N1C       2.34868    1.687880    1.360540   3.3945   75.66 -0.2058  0.0204  0.2262  1034.4611  0.159432 -419.196774 -419.188174 -419.187230 -419.229860  32.480 -1807.923082 -1819.412772 -1830.081680 -1678.813733
76846    gdb_76847               CC1C2OC(=N)C2N1C       2.50265    1.531460    1.156750   3.0664   77.89 -0.2220  0.0215  0.2434  1128.9939  0.158771 -419.173505 -419.164924 -419.163980 -419.206629  32.356 -1793.321576 -1804.823188 -1815.492096 -1664.236072
76847    gdb_76848               CC1C2OC(=O)C2N1C       2.50073    1.537510    1.166810   4.5457   72.56 -0.2275  0.0040  0.2315  1105.2406  0.146817 -439.077549 -439.069126 -439.068182 -439.110596  31.320 -1745.379260 -1756.091467 -1766.167379 -1622.983003
76848    gdb_76849               OC1C(O)C2C1CC2=O       2.61231    1.567740    1.307120   3.1385   68.00 -0.2397 -0.0204  0.2193  1007.5865  0.135139 -458.944774 -458.936619 -458.935675 -458.977896  31.136 -1674.332691 -1684.324517 -1693.807433 -1558.721061
76849    gdb_76850               OC1C(O)C2C1NC2=O       2.52665    1.678070    1.393780   3.7968   64.37 -0.2424  0.0203  0.2626   959.4525  0.124687 -475.014921 -475.006966 -475.006022 -475.047571  30.247 -1569.746394 -1578.974541 -1587.864461 -1460.215953
76850    gdb_76851               OC1C(O)C2C1OC2=N       2.59379    1.702910    1.421700   2.0727   64.77 -0.2593  0.0046  0.2639   947.5948  0.124674 -474.993001 -474.985299 -474.984355 -475.025401  29.607 -1555.991397 -1565.378304 -1574.268224 -1446.304079
76851    gdb_76852               OC1C(O)C2C1OC2=O       2.68484    1.625150    1.374820   5.4232   60.60 -0.2692  0.0050  0.2742   951.4615  0.112302 -494.893124 -494.885377 -494.884433 -494.925748  28.971 -1505.588619 -1514.058735 -1522.355659 -1402.779427
76852    gdb_76853              CC1C(C)C2C3CC3C12       2.25733    1.667970    1.420510   0.2426   87.88 -0.2273  0.0741  0.3013  1090.6040  0.206590 -351.099003 -351.090290 -351.089346 -351.131836  34.705 -2180.112476 -2195.087350 -2208.128242 -2024.974681
76853    gdb_76854              CC1C(C)C2C3OC3C12       2.31382    1.795910    1.528520   1.6672   80.60 -0.2478  0.0724  0.3202  1012.6626  0.182523 -387.030081 -387.021870 -387.020926 -387.062225  32.897 -2000.530067 -2014.042219 -2025.897119 -1858.074857
76854    gdb_76855              CC1C(O)C2C1C1CN21       3.05829    1.441250    1.183410   2.6994   77.55 -0.2215  0.0540  0.2755  1101.4831  0.171187 -403.069061 -403.060943 -403.059998 -403.101252  32.465 -1876.386197 -1889.067526 -1900.328803 -1740.337853
76855    gdb_76856              CC1C(O)C2C3CC3C12       2.34406    1.722190    1.494080   1.2801   80.91 -0.2267  0.0615  0.2882  1023.0576  0.183287 -387.027597 -387.019342 -387.018398 -387.059843  33.201 -1998.971335 -2012.455876 -2024.310776 -1856.580130
76856    gdb_76857              CC1C(O)C2C3CC3N12       2.37786    1.795640    1.543360   1.5568   77.75 -0.2071  0.0568  0.2638   985.5222  0.171406 -403.065152 -403.057001 -403.056057 -403.097346  32.403 -1873.933264 -1886.593886 -1897.855790 -1737.886803
76857    gdb_76858              CC1C(O)C2C3CN3C12       2.36758    1.757850    1.506250   2.6024   77.27 -0.2167  0.0538  0.2705   997.8697  0.171577 -403.064049 -403.055856 -403.054912 -403.096340  32.417 -1873.241122 -1885.875388 -1897.137292 -1737.255529
76858    gdb_76859              CC1C(O)C2C3NC3C12       2.38584    1.793830    1.564840   3.2557   77.24 -0.2279  0.0619  0.2898   977.9163  0.172545 -403.077545 -403.069848 -403.068904 -403.109247  31.514 -1881.709983 -1894.655494 -1905.917398 -1745.354788
76859    gdb_76860              CC1C(O)C2C3OC3C12       2.39811    1.839920    1.591460   2.7718   73.20 -0.2452  0.0634  0.3086   952.0754  0.159664 -422.961206 -422.953550 -422.952606 -422.992892  30.980 -1820.977152 -1833.059838 -1843.728746 -1691.349481
76860    gdb_76861              OC1C(O)C2C1C1CN21       3.23433    1.441690    1.204310   1.4479   70.13 -0.2259  0.0399  0.2658  1045.2421  0.148258 -438.995449 -438.987820 -438.986876 -439.027238  30.659 -1693.860772 -1705.071220 -1715.147132 -1570.675107
76861    gdb_76862              OC1C(O)C2C3CC3C12       2.45638    1.752500    1.576490   2.1126   72.98 -0.2337  0.0624  0.2961   954.4876  0.160450 -422.957155 -422.949547 -422.948602 -422.988731  31.250 -1818.435113 -1830.547919 -1841.216200 -1688.738416
76862    gdb_76863              OC1C(O)C2C3NC3C12       2.39621    1.880570    1.631020   4.2598   69.73 -0.2308  0.0521  0.2829   916.3515  0.149511 -439.005862 -438.998657 -438.997713 -439.037081  29.906 -1700.395023 -1711.871535 -1721.947447 -1576.851678
76863    gdb_76864              OC1C(O)C2C3OC3C12       2.41503    1.919290    1.648400   3.5124   65.77 -0.2434  0.0554  0.2989   894.5374  0.136318 -458.887611 -458.880312 -458.879368 -458.918997  29.596 -1638.462395 -1648.991368 -1658.474284 -1521.761408
76864    gdb_76865               CC1C(C)C2C=CCC12       2.33198    1.656690    1.329930   0.1659   89.30 -0.2303  0.0265  0.2568  1109.6474  0.207546 -351.163946 -351.155444 -351.154500 -351.196627  34.251 -2220.864793 -2235.972072 -2249.012964 -2065.631616
76865    gdb_76866               CC1C(C)C2N=COC12       2.34999    1.816230    1.399080   1.5854   77.23 -0.2408  0.0186  0.2593  1021.0088  0.172281 -403.158862 -403.150605 -403.149661 -403.191967  31.651 -1932.737133 -1945.331238 -1956.593142 -1797.262332
76866    gdb_76867               CC1C(O)C2C=CCC12       2.34666    1.709690    1.364990   1.6480   81.91 -0.2348  0.0133  0.2481  1051.7725  0.184231 -387.092219 -387.084027 -387.083083 -387.124766  32.848 -2039.522222 -2053.046296 -2064.901196 -1897.319897
76867    gdb_76868               CC1C(O)C2C=CCN12       2.42293    1.762650    1.391160   1.6670   78.67 -0.2106  0.0070  0.2176  1018.0968  0.172319 -403.127957 -403.119889 -403.118945 -403.160436  32.057 -1913.343967 -1926.056672 -1937.318576 -1777.476346
76868    gdb_76869               CC1C(O)C2CC=CC12       2.48983    1.656170    1.382500   1.5102   82.61 -0.2394  0.0151  0.2546  1050.4073  0.184119 -387.093145 -387.084940 -387.083996 -387.125593  32.842 -2040.103295 -2053.619211 -2065.474111 -1897.838847
76869    gdb_76870               CC1C(O)C2N=COC12       2.40170    1.875850    1.455860   1.9517   70.11 -0.2491  0.0012  0.2503   958.5087  0.149146 -439.087112 -439.079300 -439.078356 -439.119557  30.025 -1751.380129 -1762.475743 -1772.551655 -1628.606111
76870    gdb_76871               CC1C(O)C2OC=NC12       2.38002    1.884280    1.442110   1.1745   70.12 -0.2546  0.0066  0.2611   964.2127  0.148834 -439.084682 -439.076743 -439.075799 -439.117530  30.275 -1749.855282 -1760.871203 -1770.947115 -1627.334150
76871    gdb_76872               OC1C(O)C2C=CCC12       2.42979    1.770980    1.422720   2.2030   74.89 -0.2492  0.0049  0.2541   987.5867  0.161283 -423.021684 -423.014056 -423.013112 -423.054072  30.723 -1858.927642 -1871.027898 -1881.696806 -1729.740481
76872    gdb_76873               OC1C(O)C2N=COC12       2.60066    1.849270    1.500020   2.9727   62.95 -0.2450  0.0022  0.2472   905.2545  0.125654 -475.009615 -475.002246 -475.001301 -475.041717  28.505 -1566.416831 -1576.012699 -1584.901991 -1456.542515
76873    gdb_76874               CC1C2CC(C=C2)C1C       2.24258    1.841100    1.497560   0.2030   88.15 -0.2314  0.0216  0.2530  1046.0451  0.208621 -351.171491 -351.163470 -351.162526 -351.203279  33.573 -2225.599348 -2241.008459 -2254.049351 -2069.805806
76874    gdb_76875               CC1C2OC(C=C2)C1C       2.28969    1.873330    1.525260   1.6154   80.39 -0.2432  0.0105  0.2537  1003.5158  0.184339 -387.093000 -387.085098 -387.084154 -387.124814  32.301 -2040.012306 -2053.718358 -2065.573258 -1897.350018
76875    gdb_76876               CC1C2CC(C=C2)C1O       2.30883    1.865960    1.538030   1.4864   81.00 -0.2354  0.0083  0.2437   992.3023  0.185235 -387.099995 -387.092265 -387.091321 -387.131603  32.208 -2044.401732 -2058.215715 -2070.070615 -1901.610176
76876    gdb_76877               CC1C2OC(C=C2)C1O       2.38194    1.896310    1.572100   1.2044   73.63 -0.2409  0.0117  0.2525   949.1716  0.160573 -423.018340 -423.010553 -423.009609 -423.050164  31.204 -1856.829251 -1868.829734 -1879.498642 -1727.288176
76877    gdb_76878               OC1C2CC(C=C2)C1O       2.40654    1.902010    1.600090   1.6609   73.69 -0.2446  0.0039  0.2485   932.3200  0.162188 -423.029045 -423.021793 -423.020849 -423.060291  30.289 -1863.546735 -1875.882935 -1886.551843 -1733.642960
76878    gdb_76879               OC1C2OC(C=C2)C1O       2.41933    1.939260    1.604440   0.6436   66.91 -0.2357  0.0135  0.2492   901.6137  0.136666 -458.937259 -458.929547 -458.928603 -458.969201  30.137 -1669.616961 -1679.886774 -1689.369690 -1553.264870
76879    gdb_76880                CC1C2CCC(C2)C1C       2.14467    1.739110    1.418010   0.1262   90.30 -0.2746  0.0731  0.3477  1113.4818  0.232662 -352.386431 -352.378008 -352.377064 -352.418848  34.983 -2360.133513 -2377.067470 -2391.294354 -2191.363712
76880    gdb_76881                CC1C2CCC(O2)C1C       2.19863    1.766430    1.439930   1.4546   82.77 -0.2461  0.0723  0.3184  1070.6559  0.208471 -388.313132 -388.304767 -388.303823 -388.345827  33.707 -2177.804497 -2192.997118 -2206.038010 -2022.324083
76881    gdb_76882                CC1C2CC(CO2)C1O       2.27765    1.824530    1.502570   1.0795   76.25 -0.2436  0.0636  0.3072  1003.8227  0.184839 -424.237251 -424.229223 -424.228279 -424.269389  32.385 -1993.855254 -2007.481612 -2019.336512 -1851.140255
76882    gdb_76883                CC1C(O)C2COC1O2       2.35674    1.865890    1.541180   2.4060   69.04 -0.2506  0.0575  0.3081   957.6190  0.160928 -460.165978 -460.158124 -460.157179 -460.198081  30.834 -1812.797572 -1824.755384 -1835.423664 -1683.175548
76883    gdb_76884                CC1C2CCC(C2)C1O       2.20799    1.781970    1.471300   1.3044   83.38 -0.2546  0.0664  0.3209  1053.1180  0.209123 -388.315202 -388.307027 -388.306083 -388.347380  33.753 -2179.103441 -2194.415288 -2207.456180 -2023.298604
76884    gdb_76885                CC1C2CCC(O2)C1O       2.28103    1.797020    1.492470   1.1047   75.97 -0.2425  0.0631  0.3056  1011.4781  0.185172 -424.240417 -424.232371 -424.231427 -424.272673  32.367 -1995.841948 -2009.457010 -2021.311911 -1853.200994
76885    gdb_76886                CC1C2COC(C2)C1C       2.22048    1.798930    1.464500   1.6064   83.50 -0.2352  0.0751  0.3103  1057.9524  0.208534 -388.309695 -388.301519 -388.300575 -388.341860  33.474 -2175.647749 -2190.958969 -2203.999861 -2019.834754
76886    gdb_76887                CC1C2COC(C2)C1O       2.29117    1.839980    1.518440   2.3326   76.32 -0.2441  0.0729  0.3170   998.4134  0.185477 -424.240125 -424.232403 -424.231459 -424.271941  31.718 -1995.658715 -2009.477091 -2021.331991 -1852.741658
76887    gdb_76888                CC1C2COC(O2)C1C       2.27614    1.833430    1.490280   1.8253   75.84 -0.2495  0.0756  0.3251  1014.6871  0.184723 -424.239876 -424.231905 -424.230961 -424.271978  31.927 -1995.502465 -2009.164591 -2021.019491 -1852.764876
76888    gdb_76889                CC1C2COC(O2)C1O       2.34980    1.873300    1.544940   1.8092   68.73 -0.2525  0.0728  0.3253   955.9917  0.161563 -460.169057 -460.161524 -460.160580 -460.200840  30.222 -1814.729673 -1826.888915 -1837.557823 -1684.906846
76889    gdb_76890                OC1C2CCC(C2)C1O       2.28618    1.810730    1.523700   1.8376   76.07 -0.2486  0.0550  0.3036   994.0603  0.186202 -424.245371 -424.237640 -424.236696 -424.277231  31.913 -1998.950627 -2012.763355 -2024.618255 -1856.061180
76890    gdb_76891                OC1C2CCC(O2)C1O       2.35078    1.836350    1.550560   2.0280   68.73 -0.2434  0.0467  0.2901   951.7488  0.162244 -460.170121 -460.162596 -460.161652 -460.201923  30.466 -1815.397342 -1827.561604 -1838.230512 -1685.586438
76891    gdb_76892                OC1C2COC(C2)C1O       2.38108    1.854890    1.559170   2.4793   69.40 -0.2402  0.0506  0.2908   946.1673  0.161919 -460.163210 -460.155735 -460.154790 -460.194880  30.388 -1811.060627 -1823.256265 -1833.924545 -1681.166892
76892    gdb_76893                OC1C2COC(O2)C1O       2.44588    1.921000    1.618960   0.6517   61.48 -0.2635  0.0650  0.3285   891.7449  0.138819 -496.099128 -496.092291 -496.091347 -496.130194  28.021 -1634.515363 -1645.333618 -1654.816534 -1517.357550
76893    gdb_76894                CC1C(C)C2CCCC12       2.10016    1.677490    1.316590   0.1387   90.57 -0.2684  0.0689  0.3373  1155.3466  0.231521 -352.369296 -352.360472 -352.359528 -352.402099  35.853 -2349.381146 -2366.063473 -2380.290357 -2180.853564
76894    gdb_76895                CC1C(C)C2COCC12       2.18029    1.738960    1.375810   1.4690   83.81 -0.2475  0.0706  0.3180  1091.7524  0.207950 -388.291773 -388.283286 -388.282342 -388.324743  33.891 -2164.401533 -2179.517597 -2192.558489 -2009.093683
76895    gdb_76896                CC1C(C)C2OCCC12       2.15961    1.736440    1.348740   1.4575   83.63 -0.2370  0.0665  0.3035  1101.6265  0.207386 -388.293510 -388.284747 -388.283803 -388.326574  34.371 -2165.491516 -2180.434388 -2193.475280 -2010.242652
76896    gdb_76897                CC1C(C)C2OCOC12       2.22087    1.796990    1.382990   1.3171   76.59 -0.2480  0.0638  0.3118  1048.8150  0.183489 -424.219719 -424.211154 -424.210209 -424.252728  32.735 -1982.853766 -1996.143152 -2007.997425 -1840.685327
76897    gdb_76898                CC1C(O)C2CCCC12       2.15123    1.707530    1.349770   1.5624   83.44 -0.2480  0.0525  0.3005  1099.8990  0.207767 -388.297390 -388.288671 -388.287727 -388.330315  34.743 -2167.926251 -2182.896733 -2195.937625 -2012.590163
76898    gdb_76899                CC1C(O)C2CCOC12       2.21745    1.771120    1.388610   0.4879   76.61 -0.2450  0.0486  0.2935  1044.7984  0.183588 -424.220981 -424.212353 -424.211409 -424.254083  33.245 -1983.645683 -1996.895535 -2008.750435 -1841.535602
76899    gdb_76900                CC1C(O)C2COCC12       2.34489    1.730380    1.432770   2.3164   76.81 -0.2481  0.0633  0.3114  1030.6475  0.184901 -424.222126 -424.214127 -424.213183 -424.254434  32.103 -1984.364181 -1998.008736 -2009.863636 -1841.755858
76900    gdb_76901                CC1C(O)C2OCCC12       2.23259    1.794300    1.412470   2.0727   76.33 -0.2487  0.0640  0.3127  1034.5641  0.184400 -424.222838 -424.214565 -424.213621 -424.255582  32.564 -1984.810967 -1998.283585 -2010.138485 -1842.476238
76901    gdb_76902                CC1C(O)C2OCOC12       2.29995    1.857490    1.451430   1.0815   69.41 -0.2542  0.0592  0.3134   982.2319  0.160108 -460.147394 -460.139158 -460.138213 -460.180297  31.197 -1801.135945 -1812.854048 -1823.522329 -1672.015928
76902    gdb_76903                  CC1C2OCCC2N1C       2.33130    1.693210    1.206280   1.5062   82.42 -0.2127  0.0855  0.2982  1131.7605  0.194988 -404.338815 -404.330045 -404.329100 -404.371957  33.716 -2045.316640 -2059.365939 -2071.813207 -1896.494095
76903    gdb_76904                OC1C(O)C2CCCC12       2.25490    1.752360    1.427480   2.2176   76.14 -0.2474  0.0501  0.2975  1028.3741  0.184627 -424.226803 -424.218491 -424.217547 -424.259693  32.912 -1987.299040 -2000.747186 -2012.602086 -1845.055928
76904    gdb_76905                OC1C(O)C2COCC12       2.47013    1.746810    1.497480   2.5103   69.39 -0.2570  0.0565  0.3136   966.1234  0.162043 -460.151656 -460.144253 -460.143309 -460.183310  30.074 -1803.810389 -1816.051207 -1826.720115 -1673.906613
76905    gdb_76906                OC1C(O)C2OCCC12       2.32199    1.812150    1.458780   1.6976   69.65 -0.2424  0.0399  0.2823   979.3126  0.160798 -460.146737 -460.138738 -460.137793 -460.179452  31.207 -1800.723672 -1812.590494 -1823.258775 -1671.485683
76906    gdb_76907                OC1C(O)C2OCOC12       2.44685    1.863270    1.520090   1.7154   62.24 -0.2473  0.0458  0.2931   919.5723  0.137503 -496.073134 -496.065739 -496.064795 -496.105142  28.870 -1618.203894 -1628.671999 -1638.154915 -1501.637195
76907    gdb_76908              CC1(C)C(O)C1C1CC1       2.30116    1.169490    1.006220   1.3548   86.88 -0.2327  0.0732  0.3059  1355.3287  0.203741 -388.264197 -388.253882 -388.252938 -388.299453  38.815 -2147.097345 -2161.066322 -2174.107214 -1993.223980
76908    gdb_76909              CC1(C)C(O)C1C1CO1       2.73156    1.219450    1.148190   2.6907   78.96 -0.2276  0.0766  0.3041  1211.7069  0.180594 -424.189978 -424.180332 -424.179388 -424.224180  36.327 -1964.191021 -1976.802070 -1988.656970 -1822.771200
76909    gdb_76910              CC1(C)C(O)C1N1CC1       2.36563    1.251720    1.080070   2.6878   83.82 -0.2228  0.0823  0.3051  1272.8502  0.192169 -404.301161 -404.291214 -404.290270 -404.335802  37.415 -2021.688416 -2034.999137 -2047.447033 -1873.806507
76910    gdb_76911              CC1(O)C(O)C1C1CC1       2.32547    1.179300    1.008360   2.1416   79.70 -0.2296  0.0675  0.2970  1308.5545  0.180097 -424.188382 -424.178401 -424.177457 -424.223136  37.662 -1963.189517 -1975.590350 -1987.445250 -1822.116081
76911    gdb_76912              CC1(O)C(O)C1C1CN1       2.65886    1.207960    1.123460   3.0875   75.17 -0.2265  0.0537  0.2801  1200.6722  0.169444 -440.228949 -440.219255 -440.218311 -440.263067  36.456 -1840.041503 -1851.733251 -1862.995155 -1704.946346
76912    gdb_76913              CC1(O)C(O)C1C1CO1       2.42830    1.158300    1.002100   2.9432   72.37 -0.2424  0.0638  0.3063  1269.0698  0.156114 -460.111141 -460.101419 -460.100474 -460.145747  35.930 -1778.386861 -1789.172486 -1799.840767 -1650.335492
76913    gdb_76914              CC1(O)C(O)C1N1CC1       2.38952    1.263460    1.085160   1.5365   76.49 -0.2192  0.0772  0.2964  1224.8256  0.168419 -440.225545 -440.215862 -440.214917 -440.259979  36.330 -1837.905463 -1849.604113 -1860.865389 -1703.008598
76914    gdb_76915              CC1C(C2CC2)C1(C)C       2.22105    1.152800    0.975770   0.1392   94.23 -0.2362  0.0851  0.3214  1420.3835  0.227350 -352.339760 -352.329173 -352.328229 -352.375155  40.104 -2330.847040 -2346.423068 -2360.649952 -2163.945961
76915    gdb_76916              CC1C(C2CC2)C1(C)O       2.24988    1.161730    0.978490   1.4249   87.01 -0.2379  0.0776  0.3155  1372.8444  0.203501 -388.265324 -388.254961 -388.254017 -388.300618  39.054 -2147.804547 -2161.743405 -2174.784297 -1993.955028
76916    gdb_76917              CC1C(C2CO2)C1(C)C       2.52715    1.215220    1.116330   1.5104   86.38 -0.2511  0.0804  0.3315  1271.4883  0.203778 -388.262295 -388.252147 -388.251203 -388.296775  38.168 -2145.903822 -2159.977594 -2173.018486 -1991.543511
76917    gdb_76918              CC1C(C2CO2)C1(C)O       2.54151    1.230840    1.124690   0.9566   78.95 -0.2419  0.0778  0.3197  1218.6318  0.180148 -424.187988 -424.178146 -424.177202 -424.222150  37.017 -1962.942278 -1975.430335 -1987.285235 -1821.497357
76918    gdb_76919              CC1C(N2CC2)C1(C)C       2.27079    1.238480    1.041660   0.9575   91.38 -0.2284  0.0870  0.3154  1339.7445  0.215421 -368.376558 -368.366142 -368.365198 -368.411572  39.090 -2205.333945 -2220.128097 -2233.761985 -2044.571159
76919    gdb_76920              CC1C(N2CC2)C1(C)O       2.29468    1.250160    1.045800   0.5567   84.08 -0.2277  0.0841  0.3118  1291.9092  0.191668 -404.301784 -404.291621 -404.290677 -404.336582  38.018 -2022.079354 -2035.254533 -2047.702429 -1874.295964
76920    gdb_76921              CC1N(C2CC2)C1(C)C       2.22394    1.252330    1.039540   1.2376   91.16 -0.2136  0.0833  0.2969  1343.4628  0.214881 -368.378854 -368.368306 -368.367362 -368.414193  39.605 -2206.774705 -2221.486026 -2235.119915 -2046.215860
76921    gdb_76922              CN1C(C2CC2)C1(C)C       2.41561    1.146190    0.995040   1.2932   91.06 -0.2079  0.0820  0.2899  1381.8201  0.215138 -368.375082 -368.364482 -368.363538 -368.410652  39.479 -2204.407742 -2219.086432 -2232.720320 -2043.993851
76922    gdb_76923              CN1C(C2CN2)C1(C)C       2.46257    1.146680    0.999580   1.5029   87.68 -0.2152  0.0821  0.2974  1353.2326  0.204202 -384.415212 -384.404851 -384.403907 -384.450418  38.394 -2080.985506 -2094.924991 -2107.965883 -1926.720576
76923    gdb_76924              CN1C(C2CO2)C1(C)C       2.69286    1.220830    1.145360   1.0371   83.19 -0.2123  0.0859  0.2982  1233.2953  0.191746 -404.294954 -404.284924 -404.283980 -404.329249  37.456 -2017.793468 -2031.052105 -2043.500001 -1869.694441
76924    gdb_76925              CC1C(C=O)C(C)C1=O       1.97861    1.533510    1.001210   1.8829   76.65 -0.2495 -0.0328  0.2167  1222.9524  0.156066 -423.048333 -423.038460 -423.037516 -423.083749  34.815 -1875.650129 -1886.341627 -1897.010535 -1748.363066
76925    gdb_76926              CC1C(C=O)C(O)C1=O       1.97094    1.602850    1.050940   2.6740   69.32 -0.2569 -0.0417  0.2152  1152.0626  0.132709 -458.970389 -458.960877 -458.959933 -459.005225  33.413 -1690.406335 -1699.546631 -1709.029547 -1575.870254
76926    gdb_76927              CC1C(C=O)N(C)C1=O       2.03566    1.685020    1.092080   3.6523   74.52 -0.2455 -0.0413  0.2042  1143.5522  0.145544 -439.118993 -439.109376 -439.108431 -439.153885  33.370 -1771.385743 -1781.348704 -1791.423988 -1650.147240
76927    gdb_76928              CC1N(C=O)C(C)C1=O       2.30412    1.376260    0.998030   2.1848   74.88 -0.2556 -0.0424  0.2132  1216.2835  0.145141 -439.120221 -439.110640 -439.109696 -439.155127  33.636 -1772.156325 -1782.141875 -1792.217787 -1650.926606
76928    gdb_76929              CN1C(C=O)C(O)C1=N       1.99235    1.790700    1.167170   2.8424   71.53 -0.2310 -0.0343  0.1967  1085.4432  0.133877 -455.134695 -455.125126 -455.124182 -455.169613  33.180 -1632.634718 -1641.738619 -1651.221535 -1517.789904
76929    gdb_76930              CN1C(C=O)C(O)C1=O       1.99964    1.780100    1.161060   3.7376   67.37 -0.2534 -0.0487  0.2047  1072.6531  0.122020 -475.040315 -475.030903 -475.029959 -475.075635  32.083 -1585.681358 -1593.995224 -1602.885144 -1477.826366
76930    gdb_76931              CC1(C#C)C(O)C1C=O       2.22470    1.209000    1.006470   2.5173   78.25 -0.2453 -0.0318  0.2135  1243.1143  0.131918 -421.782083 -421.772321 -421.771377 -421.816540  35.593 -1708.918478 -1717.902524 -1727.385440 -1594.400595
76931    gdb_76932              CC1(C#N)C(O)C1C=O       2.24053    1.209080    1.011470   3.8493   72.20 -0.2642 -0.0482  0.2160  1216.5769  0.121652 -437.887808 -437.878387 -437.877443 -437.922153  33.470 -1626.657695 -1634.966542 -1643.856462 -1518.446906
76932    gdb_76933              CC1C(C=O)C1(C)C#C       2.12418    1.198460    0.991130   3.1475   85.49 -0.2429 -0.0287  0.2142  1300.3869  0.155506 -385.858774 -385.848671 -385.847727 -385.893548  36.942 -1893.376003 -1903.923802 -1914.592710 -1765.942103
76933    gdb_76934              CC1C(C=O)C1(C)C#N       2.13699    1.198900    0.996350   4.3177   79.32 -0.2636 -0.0452  0.2184  1273.3876  0.145342 -401.965143 -401.955405 -401.954460 -401.999778  34.777 -1811.519337 -1821.406996 -1831.482280 -1690.375587
76934    gdb_76935              CC1C(C=O)C1(O)C#C       2.21895    1.226070    0.993820   2.6861   78.60 -0.2414 -0.0288  0.2126  1251.7520  0.131801 -421.783571 -421.773783 -421.772839 -421.818125  35.604 -1709.852211 -1718.819942 -1728.302858 -1595.395197
76935    gdb_76936              CC1C(C=O)C1(O)C#N       2.24233    1.221300    0.997650   2.8080   72.57 -0.2630 -0.0472  0.2158  1226.1560  0.121542 -437.887503 -437.878098 -437.877154 -437.921880  33.459 -1626.466305 -1634.785192 -1643.675112 -1518.275596
76936    gdb_76937              CC1N(C=O)C1(C)C#C       2.69600    1.148240    1.048020   3.2850   81.48 -0.2527 -0.0005  0.2522  1234.9245  0.143834 -401.913654 -401.903701 -401.902757 -401.948228  35.895 -1779.209526 -1788.962271 -1799.038183 -1658.027498
76937    gdb_76938              CC1N(C=O)C1(C)C#N       2.68739    1.155460    1.054440   3.3229   75.81 -0.2710 -0.0184  0.2525  1206.8198  0.133484 -418.018656 -418.009043 -418.008099 -418.053064  33.863 -1696.495054 -1705.571972 -1715.054888 -1581.586234
76938    gdb_76939              CN1C(C=O)C1(C)C#C       2.77794    1.195350    1.114010   1.1045   82.65 -0.2368 -0.0462  0.1907  1184.2974  0.143460 -401.889688 -401.879811 -401.878867 -401.923882  36.011 -1764.170645 -1773.971081 -1784.046993 -1642.750164
76939    gdb_76940              CN1C(C=O)C1(C)C#N       2.76812    1.203390    1.121930   2.6917   76.29 -0.2564 -0.0639  0.1926  1156.1757  0.133195 -417.995446 -417.985906 -417.984962 -418.029504  33.936 -1681.930570 -1691.053296 -1700.536212 -1566.802122
76940    gdb_76941              OC1C(C=O)C1(O)C#C       3.09156    1.217500    1.133600   2.7356   72.01 -0.2451 -0.0529  0.1923  1104.1954  0.109112 -457.712232 -457.703480 -457.702536 -457.745310  32.830 -1528.753114 -1536.593211 -1544.890135 -1426.484834
76941    gdb_76942              CC1(C=O)C(O)C1C=O       2.29633    1.161400    0.970420   3.2941   72.37 -0.2578 -0.0506  0.2072  1254.9271  0.132208 -458.963512 -458.953855 -458.952911 -458.998259  34.202 -1686.090955 -1695.140262 -1704.623178 -1571.499027
76942    gdb_76943              CC1C(C=O)C1(C)C=O       1.97112    1.238090    1.062630   4.0556   79.05 -0.2534 -0.0497  0.2037  1264.0980  0.155596 -423.041174 -423.031063 -423.030118 -423.076416  35.642 -1871.157792 -1881.699943 -1892.368224 -1743.761542
76943    gdb_76944              CC1C(C=O)C1(O)C=O       2.28182    1.202490    0.973510   3.0791   73.53 -0.2507 -0.0564  0.1943  1251.6989  0.132411 -458.970501 -458.960999 -458.960055 -459.005110  33.900 -1690.476616 -1699.623187 -1709.106103 -1575.798091
76944    gdb_76945              CC1N(C=O)C1(C)C=O       2.83987    1.100210    0.998650   1.6079   75.63 -0.2552 -0.0417  0.2135  1250.7317  0.144013 -439.096281 -439.086363 -439.085419 -439.131265  34.680 -1757.133759 -1766.907839 -1776.983751 -1635.952986
76945    gdb_76946              CN1C(C=O)C1(C)C=O       2.70234    1.185330    1.088230   1.7805   76.44 -0.2439 -0.0609  0.1830  1188.7639  0.143710 -439.073530 -439.063687 -439.062743 -439.108190  34.731 -1742.857302 -1752.678445 -1762.754357 -1621.473216
76946    gdb_76947               CC1C(C=O)C11CCC1       2.39742    1.182040    0.986570   3.5923   85.22 -0.2390 -0.0154  0.2235  1311.2515  0.181392 -387.081354 -387.072030 -387.071086 -387.115736  34.655 -2032.704336 -2045.518070 -2057.372970 -1891.653491
76947    gdb_76948               CC1C(C=O)C11CCO1       2.29029    1.269470    1.010260   3.7430   78.29 -0.2331 -0.0197  0.2135  1251.6318  0.157295 -423.002566 -422.993393 -422.992449 -423.037024  33.152 -1846.930924 -1858.061679 -1868.730587 -1719.042708
76948    gdb_76949               CC1C(C=O)C11COC1       2.36451    1.204350    0.984420   2.8908   77.54 -0.2471 -0.0259  0.2212  1267.7231  0.157561 -422.996923 -422.987808 -422.986864 -423.031268  32.857 -1843.389891 -1854.557041 -1865.225949 -1715.430766
76949    gdb_76950               CC1N(C=O)C11CCC1       2.99690    1.156340    1.032540   3.7928   81.61 -0.2445  0.0090  0.2535  1250.7644  0.169908 -403.139135 -403.129991 -403.129047 -403.173181  33.659 -1920.358263 -1932.395768 -1943.657672 -1785.473948
76950    gdb_76951               CC1N(C=O)C11COC1       2.99940    1.164330    1.029480   2.0715   74.04 -0.2560 -0.0031  0.2530  1208.2040  0.146021 -439.053380 -439.044456 -439.043512 -439.087388  31.874 -1730.212995 -1740.610820 -1750.686732 -1608.419774
76951    gdb_76952               CN1C(C=O)C11CCC1       2.52875    1.374870    1.198940   1.6236   82.08 -0.2302 -0.0336  0.1965  1150.4128  0.169560 -403.116734 -403.107667 -403.106723 -403.150430  33.729 -1906.301433 -1918.387257 -1929.649161 -1771.197491
76952    gdb_76953               CN1C(C=O)C11COC1       2.62349    1.360200    1.206600   1.9662   74.41 -0.2428 -0.0452  0.1976  1106.7061  0.145862 -439.031953 -439.023170 -439.022226 -439.065452  31.876 -1716.767360 -1727.253663 -1737.329575 -1594.654736
76953    gdb_76954               OC1C(C=O)C11CCC1       2.54369    1.183020    1.007440   2.9752   78.27 -0.2389 -0.0176  0.2213  1254.4523  0.157873 -423.004670 -422.995701 -422.994757 -423.038676  33.297 -1848.251203 -1859.509970 -1870.178878 -1720.079353
76954    gdb_76955               OC1C(C=O)C11CCO1       2.42900    1.261570    1.028700   2.7458   71.21 -0.2367 -0.0227  0.2140  1197.5030  0.133816 -458.924223 -458.915425 -458.914481 -458.958342  31.757 -1661.436754 -1671.025092 -1680.508008 -1546.450750
76955    gdb_76956               OC1C(C=O)C11COC1       2.50559    1.202990    1.003690   2.8427   70.58 -0.2477 -0.0282  0.2195  1212.2307  0.134084 -458.919202 -458.910464 -458.909520 -458.953174  31.461 -1658.286031 -1667.912019 -1677.394935 -1543.207783
76956    gdb_76957              CC(=O)C1C(O)C1C=O       2.60165    1.361390    1.185620   4.3924   70.89 -0.2479 -0.0402  0.2076  1112.2922  0.132604 -458.972996 -458.963631 -458.962687 -459.007915  33.200 -1692.042250 -1701.274790 -1710.757706 -1577.558254
76957    gdb_76958              CC1C(C=O)C1C(C)=O       2.22040    1.201180    1.013580   4.5180   78.48 -0.2378 -0.0376  0.2001  1287.0757  0.156295 -423.049369 -423.039453 -423.038509 -423.084843  35.191 -1876.300228 -1886.964744 -1897.633652 -1749.049561
76958    gdb_76959              CC1C(C=O)C1C(N)=O       2.22161    1.225820    1.033380   5.3887   74.80 -0.2344 -0.0197  0.2147  1241.9090  0.146007 -439.120835 -439.110999 -439.110055 -439.156140  34.897 -1772.541615 -1782.367151 -1792.443063 -1651.562272
76959    gdb_76960              CC1C(C=O)N1C(C)=O       2.07948    1.658390    1.254220   3.9454   74.78 -0.2475 -0.0511  0.1964  1086.5504  0.144457 -439.101674 -439.092020 -439.091075 -439.136243  34.152 -1760.517915 -1770.457658 -1780.532942 -1639.076726
76960    gdb_76961              CC1C(C=O)N1C(N)=O       2.12270    1.684700    1.271920   3.8272   70.91 -0.2486 -0.0517  0.1969  1051.6528  0.134179 -455.165643 -455.156288 -455.155344 -455.200149  33.592 -1652.054867 -1661.293054 -1670.775970 -1536.951519
76961    gdb_76962      CC1C(N1C=[NH2+])C([O-])=O       1.91491    1.668110    0.940270   5.5606   72.88 -0.2508 -0.0190  0.2318  1219.9115  0.134997 -455.161124 -455.152321 -455.151376 -455.195089  31.841 -1649.219154 -1658.803726 -1668.286015 -1533.776323
76962    gdb_76963              CC1C(N1C=O)C(C)=O       2.16513    1.364280    0.936150   5.2776   76.23 -0.2487 -0.0380  0.2107  1283.9559  0.144338 -439.106173 -439.096360 -439.095415 -439.141479  34.233 -1763.341078 -1773.181047 -1783.256331 -1642.362363
76963    gdb_76964              CC1C(N1C=O)C(N)=O       1.81040    1.680600    0.920770   2.6204   72.02 -0.2495 -0.0138  0.2357  1239.3264  0.134949 -455.178029 -455.168828 -455.167884 -455.212582  33.042 -1659.827193 -1669.162017 -1678.644933 -1544.753338
76964    gdb_76965              CN1C(C=O)C1C(C)=O       2.12828    1.602740    1.296300   3.3503   74.25 -0.2360 -0.0545  0.1815  1078.3078  0.143899 -439.072877 -439.063143 -439.062199 -439.107550  34.367 -1742.447538 -1752.337080 -1762.412992 -1621.071610
76965    gdb_76966              CN1C(C=O)C1C(N)=O       2.28251    1.262700    1.062100   4.6998   72.21 -0.2369 -0.0342  0.2028  1198.6250  0.133960 -455.147758 -455.138093 -455.137149 -455.182801  34.108 -1640.831869 -1649.875528 -1659.358444 -1526.065492
76966    gdb_76967              NC(=O)C1C(O)C1C=O       2.23012    1.551260    1.358610   2.6341   65.79 -0.2462 -0.0503  0.1959  1016.9890  0.123453 -475.046883 -475.038259 -475.037315 -475.080496  31.859 -1589.802837 -1598.611180 -1607.501100 -1480.876687
76967    gdb_76968               CC1C(C2CC2)N1C=O       2.76167    1.107350    0.931420   3.8034   81.77 -0.2437  0.0118  0.2555  1332.0727  0.169812 -403.131974 -403.122586 -403.121642 -403.166734  34.085 -1915.864671 -1927.749064 -1939.010968 -1781.428398
76968    gdb_76969               CC1C(C2CN2)N1C=O       2.82174    1.103200    0.933230   3.2233   78.57 -0.2473  0.0055  0.2529  1305.6297  0.158682 -419.170751 -419.161558 -419.160614 -419.205291  33.054 -1791.593416 -1802.710993 -1813.379901 -1663.396465
76969    gdb_76970               CC1C(C2CO2)N1C=O       2.85022    1.102280    0.934140   2.2614   74.74 -0.2536  0.0032  0.2568  1285.7621  0.145805 -439.052055 -439.042936 -439.041992 -439.086638  32.344 -1729.381546 -1739.657006 -1749.732918 -1607.949142
76970    gdb_76971               CC1C(C=O)C1C1CC1       2.20199    1.156030    0.880400   3.4683   85.25 -0.2388 -0.0141  0.2246  1397.4015  0.181289 -387.074947 -387.065409 -387.064464 -387.109975  35.176 -2028.683886 -2041.363333 -2053.217606 -1888.038412
76971    gdb_76972               CC1C(C=O)C1C1CO1       1.87501    1.610700    1.124500   3.8231   76.66 -0.2370 -0.0136  0.2234  1166.7641  0.157763 -422.997390 -422.988253 -422.987309 -423.032065  33.143 -1843.682938 -1854.836283 -1865.505191 -1715.930891
76972    gdb_76973               CC1C(C=O)C1N1CC1       2.28150    1.233260    0.940350   3.9963   82.16 -0.2347 -0.0119  0.2228  1314.8473  0.169357 -403.111433 -403.102067 -403.101123 -403.146158  34.151 -1902.975008 -1914.873206 -1926.135110 -1768.516772
76973    gdb_76974               CC1C(C=O)N1C1CC1       2.29481    1.215640    0.921500   3.0943   82.67 -0.2348 -0.0284  0.2065  1331.8557  0.168961 -403.108272 -403.098869 -403.097925 -403.143118  34.505 -1900.991452 -1912.866433 -1924.128337 -1766.609145
76974    gdb_76975               CN1C(C=O)C1C1CC1       2.44738    1.266590    1.087830   1.4964   82.39 -0.2274 -0.0338  0.1936  1226.4074  0.169428 -403.108332 -403.099015 -403.098070 -403.142675  34.200 -1901.029103 -1912.958049 -1924.219325 -1766.331158
76975    gdb_76976               CN1C(C=O)C1C1CN1       2.47320    1.273180    1.089440   2.4332   79.01 -0.2321 -0.0390  0.1931  1201.5525  0.158301 -419.146521 -419.137385 -419.136441 -419.180688  33.179 -1776.388873 -1787.542218 -1798.211126 -1647.957861
76976    gdb_76977               CN1C(C=O)C1C1CO1       2.50094    1.272500    1.093100   1.6659   74.98 -0.2377 -0.0421  0.1956  1181.6482  0.145462 -439.028251 -439.019197 -439.018253 -439.062428  32.468 -1714.444322 -1724.760570 -1734.836482 -1592.757149
76977    gdb_76978               OC1C(C=O)C1C1CC1       2.27074    1.188350    0.908200   2.7791   78.14 -0.2395 -0.0171  0.2224  1327.4381  0.157740 -422.998567 -422.989382 -422.988438 -423.033323  33.775 -1844.421516 -1855.544741 -1866.213649 -1716.720297
76978    gdb_76979               OC1C(C=O)C1C1CN1       2.25455    1.221870    0.922780   3.9105   74.68 -0.2392 -0.0223  0.2169  1289.7675  0.146593 -439.037729 -439.028701 -439.027757 -439.072403  32.785 -1720.391852 -1730.724415 -1740.800327 -1599.016551
76979    gdb_76980               OC1C(C=O)C1C1CO1       2.62279    1.250080    1.094800   2.4421   70.50 -0.2496 -0.0434  0.2063  1159.7177  0.134376 -458.926276 -458.917793 -458.916849 -458.959984  31.196 -1662.725030 -1672.511033 -1681.993949 -1547.481120
76980    gdb_76981               OC1C(C=O)C1N1CC1       2.57112    1.336920    1.165730   3.8322   74.98 -0.2387 -0.0273  0.2113  1136.4324  0.146015 -439.036284 -439.027604 -439.026660 -439.070075  32.166 -1719.485102 -1730.036038 -1740.111950 -1597.555710
76981    gdb_76982               CC12CC1C(C=O)C2O       2.88699    1.406380    1.195500   3.1699   75.86 -0.2465 -0.0373  0.2091  1102.6850  0.158008 -423.010480 -423.001711 -423.000767 -423.043613  33.312 -1851.897031 -1863.281299 -1873.950207 -1723.177365
76982    gdb_76983               CC12CN1C(C=O)C2O       2.92104    1.443740    1.210820   1.5011   72.35 -0.2504 -0.0541  0.1963  1073.4728  0.146179 -439.046201 -439.037467 -439.036523 -439.079435  32.646 -1725.708108 -1736.225159 -1746.301071 -1603.429195
76983    gdb_76984               CC12NC1C(C=O)C2O       2.97164    1.411710    1.199750   4.3951   72.80 -0.2299 -0.0287  0.2012  1083.8081  0.146188 -439.048864 -439.040123 -439.039179 -439.082120  32.713 -1727.379165 -1737.891823 -1747.967735 -1605.114056
76984    gdb_76985               CC12OC1C(C=O)C2O       2.99099    1.442330    1.227290   3.9872   69.15 -0.2486 -0.0376  0.2111  1055.3892  0.133476 -458.934250 -458.925647 -458.924703 -458.967359  31.918 -1667.728787 -1677.439489 -1686.922405 -1552.108999
76985    gdb_76986               CC1C(C=O)C2CC12C       2.76777    1.363070    1.145350   2.6714   83.14 -0.2346 -0.0187  0.2159  1169.5892  0.180759 -387.078988 -387.069551 -387.068607 -387.113116  35.236 -2031.219650 -2043.962475 -2055.817375 -1890.009417
76986    gdb_76987               CC1C(C=O)C2CC12O       2.75984    1.392550    1.168040   1.3663   75.61 -0.2383 -0.0232  0.2151  1110.3694  0.157052 -423.001824 -422.992641 -422.991697 -423.035537  34.185 -1846.465313 -1857.589792 -1868.258700 -1718.109602
76987    gdb_76988               CC1C(C=O)C2NC12C       3.08648    1.198710    1.019910   4.2499   79.99 -0.2225 -0.0183  0.2043  1233.3371  0.169362 -403.120491 -403.111160 -403.110216 -403.154813  34.575 -1908.658985 -1920.579146 -1931.841050 -1773.947863
76988    gdb_76989               CC1C(C=O)C2OC12C       3.14866    1.206550    1.023110   3.5047   76.16 -0.2384 -0.0254  0.2130  1213.6364  0.156470 -423.006151 -422.996877 -422.995933 -423.040443  33.911 -1849.180544 -1860.247920 -1870.916828 -1721.188161
76989    gdb_76990               CC1C(C=O)N2CC12C       2.98166    1.317060    1.084370   2.2076   78.75 -0.2399 -0.0301  0.2098  1176.7806  0.168828 -403.118099 -403.108778 -403.107834 -403.152113  34.495 -1907.157983 -1919.084419 -1930.346323 -1772.253588
76990    gdb_76991               CC1N(C=O)C2CC12C       3.03899    1.245960    1.056430   4.2754   81.90 -0.2283  0.0324  0.2607  1211.9353  0.169760 -403.146633 -403.137425 -403.136481 -403.180567  34.288 -1925.063325 -1937.060670 -1948.322574 -1790.108729
76991    gdb_76992               CC1N(C=O)C2CC12O       3.09634    1.257290    1.060220   4.2670   74.50 -0.2306  0.0293  0.2598  1159.1392  0.146063 -439.067481 -439.058576 -439.057632 -439.101068  33.163 -1739.061500 -1749.471247 -1759.547159 -1617.004097
76992    gdb_76993               CN1C(C=O)C2CC12C       3.06707    1.217500    1.036450   3.1230   80.80 -0.2168 -0.0310  0.1858  1221.8092  0.168627 -403.108886 -403.099502 -403.098558 -403.143043  34.711 -1901.376743 -1913.263646 -1924.525550 -1766.562082
76993    gdb_76994               OC1C(C=O)C2CC12O       2.89020    1.431520    1.211950   2.1218   68.28 -0.2455 -0.0404  0.2051  1046.7881  0.134448 -458.933042 -458.924609 -458.923665 -458.965783  32.118 -1666.970756 -1676.788134 -1686.271050 -1551.120044
76994    gdb_76995               CC1C(C=O)C=CC1=O       2.79325    1.329350    0.999760   1.8251   75.80 -0.2500 -0.0666  0.1834  1164.4111  0.134984 -421.870250 -421.861686 -421.860742 -421.904287  31.031 -1764.244064 -1773.979866 -1783.462782 -1649.462627
76995    gdb_76996               OC1C(C=O)C=CC1=O       2.62747    1.491060    1.149550   3.1409   67.71 -0.2589 -0.0661  0.1927  1049.9402  0.111703 -457.794662 -457.786566 -457.785621 -457.828138  29.303 -1580.478680 -1588.730424 -1597.026720 -1478.460150
76996    gdb_76997               CC1C(C=CC1=O)C#C       2.88492    1.274730    0.982410   2.8460   80.91 -0.2417 -0.0518  0.1899  1199.1832  0.134777 -384.694406 -384.685769 -384.684825 -384.727980  32.294 -1790.576224 -1800.266845 -1809.749761 -1675.760274
76997    gdb_76998               CC1C(C=CC1=O)C#N       2.88045    1.282430    0.987720   2.6372   75.51 -0.2594 -0.0692  0.1903  1170.8743  0.124517 -400.800895 -400.792630 -400.791686 -400.834277  30.206 -1708.794858 -1717.829733 -1726.719653 -1600.235801
76998    gdb_76999               CN1C(C=CC1=O)C#C       2.85980    1.427690    1.058710   3.6883   77.40 -0.2442 -0.0341  0.2100  1116.7967  0.123626 -400.755400 -400.746836 -400.745891 -400.788781  31.320 -1680.246336 -1689.093586 -1697.982878 -1571.686652
76999    gdb_77000               OC1C(C=CC1=O)C#C       3.12436    1.285760    0.975280   2.7257   74.11 -0.2544 -0.0641  0.1903  1153.9103  0.111370 -420.616740 -420.608540 -420.607596 -420.649764  30.744 -1605.506877 -1613.693987 -1621.990911 -1503.460736
77000    gdb_77001               OC1C(C=CC1=O)C#N       3.12242    1.292560    0.979650   3.2350   68.71 -0.2720 -0.0818  0.1902  1126.0678  0.101012 -436.722390 -436.714531 -436.713586 -436.755261  28.722 -1523.199031 -1530.710942 -1538.414242 -1427.434255
77001    gdb_77002               CC1(C)C(O)C1CC#C       3.03606    1.025920    0.971320   1.1806   85.05 -0.2492  0.0505  0.2997  1346.2092  0.179354 -387.045542 -387.035188 -387.034244 -387.080411  38.950 -2010.231984 -2022.399384 -2034.254284 -1869.486735
77002    gdb_77003               CC1(C)C(O)C1CC#N       3.04027    1.034260    0.977980   3.4823   79.81 -0.2628  0.0350  0.2977  1314.0275  0.168969 -403.154510 -403.144444 -403.143500 -403.189476  36.972 -1930.006213 -1941.465155 -1952.727059 -1795.699207
77003    gdb_77004               CC1(O)C(O)C1CC#C       3.06913    1.029870    0.969620   0.3027   77.54 -0.2437  0.0473  0.2911  1299.3347  0.155461 -422.970295 -422.960166 -422.959221 -423.005078  37.901 -1826.680582 -1837.211438 -1847.879718 -1698.996305
77004    gdb_77005               CC1(O)C(O)C1CC#N       3.06847    1.039420    0.976620   3.1247   72.39 -0.2587  0.0313  0.2900  1266.7385  0.145140 -439.078791 -439.068997 -439.068053 -439.113583  35.868 -1746.158627 -1756.010518 -1766.086430 -1624.857372
77005    gdb_77006               CC1C(CC#C)C1(C)C       2.67182    0.978200    0.902320   0.8059   92.31 -0.2500  0.0586  0.3087  1459.9560  0.202336 -351.119520 -351.108549 -351.107604 -351.155383  40.726 -2192.987078 -2206.545037 -2219.585302 -2039.750635
77006    gdb_77007               CC1C(CC#C)C1(C)O       2.71452    0.984950    0.903660   1.7438   84.82 -0.2430  0.0551  0.2980  1409.5941  0.178611 -387.044717 -387.034030 -387.033086 -387.080277  39.609 -2009.714289 -2021.672728 -2033.527628 -1869.402649
77007    gdb_77008               CC1C(CC#N)C1(C)C       2.69020    0.983110    0.906460   4.1932   87.15 -0.2717  0.0396  0.3113  1426.2861  0.192197 -367.228841 -367.218269 -367.217325 -367.264513  38.570 -2112.982818 -2125.901973 -2138.349869 -1966.003895
77008    gdb_77009               CC1C(CC#N)C1(C)O       2.73080    0.989860    0.907560   4.5948   79.74 -0.2580  0.0363  0.2943  1376.3383  0.168437 -403.153725 -403.143433 -403.142489 -403.189104  37.461 -1929.513619 -1940.830744 -1952.092648 -1795.465774
77009    gdb_77010               CC1N(CC#C)C1(C)C       2.74317    1.032980    0.949720   1.5913   89.20 -0.2188  0.0504  0.2692  1391.7147  0.190099 -367.153536 -367.142670 -367.141726 -367.189226  40.075 -2065.728253 -2078.462920 -2090.910816 -1918.760625
77010    gdb_77011               CC1N(CC#N)C1(C)C       2.73258    1.036230    0.950510   4.7291   84.06 -0.2376  0.0303  0.2678  1364.1297  0.179840 -383.261804 -383.251302 -383.250358 -383.297512  37.971 -1985.063226 -1997.137126 -2008.992026 -1844.484267
77011    gdb_77012               CN1C(CC#C)C1(C)C       2.91348    0.986420    0.929660   1.3868   89.08 -0.2161  0.0536  0.2697  1412.1315  0.190123 -367.153543 -367.142603 -367.141659 -367.189462  40.066 -2065.732645 -2078.420877 -2090.868773 -1918.908717
77012    gdb_77013               CN1C(CC#N)C1(C)C       2.93131    0.990970    0.932750   4.4310   83.97 -0.2301  0.0337  0.2637  1380.1759  0.179871 -383.261928 -383.251351 -383.250407 -383.297762  37.962 -1985.141037 -1997.167874 -2009.022774 -1844.641144
77013    gdb_77014                CC1C(C#C)N1CC#C       2.29615    1.266120    0.976340   1.5744   84.43 -0.2294  0.0296  0.2590  1267.3130  0.143861 -364.707233 -364.697407 -364.696463 -364.742160  36.138 -1786.354343 -1796.187409 -1806.263321 -1665.649849
77014    gdb_77015                CC1C(C#C)N1CC#N       2.30816    1.257090    0.973370   4.9335   79.43 -0.2474  0.0142  0.2616  1245.4412  0.133675 -380.814886 -380.805462 -380.804518 -380.849715  33.963 -1705.303398 -1714.499543 -1723.982459 -1590.914783
77015    gdb_77016                CC1C(C#N)N1CC#C       2.35680    1.278420    0.993120   3.1526   79.10 -0.2538  0.0095  0.2633  1232.0026  0.133643 -380.813274 -380.803829 -380.802885 -380.847998  33.984 -1704.291854 -1713.474820 -1722.957736 -1589.837350
77016    gdb_77017                CC1C(C#N)N1CC#N       2.38090    1.250210    0.980900   5.6552   74.16 -0.2743 -0.0070  0.2673  1219.2379  0.123310 -396.918984 -396.909894 -396.908949 -396.953632  31.928 -1622.021659 -1630.538211 -1639.427503 -1513.896838
77017    gdb_77018                CC1C(CC#C)C1C#C       2.26419    1.189640    0.932410   1.1186   87.44 -0.2422  0.0454  0.2876  1328.8942  0.156001 -348.677300 -348.667310 -348.666366 -348.712446  36.967 -1916.175288 -1926.794622 -1937.463530 -1789.230844
77018    gdb_77019                CC1C(CC#C)C1C#N       2.31612    1.200250    0.946190   4.1667   82.03 -0.2675  0.0271  0.2947  1294.5700  0.145885 -364.785215 -364.775627 -364.774682 -364.820141  34.733 -1835.288750 -1845.271163 -1855.346448 -1714.583629
77019    gdb_77020                CC1C(CC#N)C1C#C       2.27115    1.197760    0.939090   4.3263   82.36 -0.2558  0.0330  0.2888  1296.3914  0.145830 -364.786048 -364.776449 -364.775505 -364.821062  34.782 -1835.811465 -1845.786976 -1855.862888 -1715.161565
77020    gdb_77021                CC1C(CC#N)C1C#N       2.33550    1.192110    0.945420   5.9626   77.02 -0.3004  0.0138  0.3143  1270.4261  0.135637 -380.892238 -380.883029 -380.882084 -380.926992  32.633 -1753.842474 -1763.173533 -1772.655822 -1639.406796
77021    gdb_77022                CN1C(CC#C)C1C#C       2.93084    1.058040    0.961790   0.9701   84.66 -0.2279  0.0271  0.2550  1291.0888  0.144045 -364.708075 -364.698254 -364.697310 -364.742936  36.051 -1786.882706 -1796.718909 -1806.794821 -1666.136796
77022    gdb_77023                CN1C(CC#C)C1C#N       2.96264    1.065480    0.967520   2.7295   79.08 -0.2525  0.0066  0.2591  1261.6546  0.133771 -380.814183 -380.804717 -380.803773 -380.848922  33.943 -1704.862259 -1714.032048 -1723.514964 -1590.417168
77023    gdb_77024                CN1C(CC#N)C1C#C       2.88694    1.074780    0.976310   3.8090   79.46 -0.2421  0.0122  0.2543  1253.9401  0.133863 -380.815815 -380.806401 -380.805457 -380.850420  33.890 -1705.886354 -1715.088774 -1724.571690 -1591.357176
77024    gdb_77025                CN1C(CC#N)C1C#N       2.92120    1.082040    0.981590   2.5373   73.93 -0.2673 -0.0084  0.2590  1225.2211  0.123448 -396.920441 -396.911337 -396.910393 -396.955062  31.884 -1622.935939 -1631.443706 -1640.333626 -1514.794176
77025    gdb_77026                NC1C(CC#N)C1C#N       2.40005    1.179670    0.947840   5.4368   73.74 -0.2589  0.0087  0.2676  1245.5880  0.124671 -396.935095 -396.925986 -396.925042 -396.969814  32.258 -1632.131456 -1640.636086 -1649.526006 -1524.051189
77026    gdb_77027                OC1C(CC#C)C1C#C       3.03924    1.004150    0.914400   1.6536   81.17 -0.2502  0.0298  0.2800  1319.8107  0.132284 -384.601271 -384.591539 -384.590595 -384.636349  35.622 -1732.133173 -1741.136672 -1750.619588 -1618.260997
77027    gdb_77028                OC1C(CC#C)C1C#N       2.34008    1.250160    0.976500   3.9324   74.83 -0.2656  0.0215  0.2872  1223.9306  0.122150 -400.707906 -400.698608 -400.697664 -400.742665  33.435 -1650.443424 -1658.830082 -1667.720002 -1542.748447
77028    gdb_77029                OC1C(CC#N)C1C#C       3.01660    1.011600    0.918030   5.0153   75.89 -0.2660  0.0164  0.2824  1288.3806  0.121963 -400.710022 -400.700581 -400.699637 -400.745274  33.522 -1651.771233 -1660.068157 -1668.958077 -1544.385618
77029    gdb_77030                OC1C(CC#N)C1C#N       2.35828    1.243570    0.977160   6.0234   69.95 -0.2934  0.0090  0.3023  1199.3535  0.111898 -416.815019 -416.806111 -416.805167 -416.849552  31.332 -1569.053624 -1576.795830 -1585.092754 -1467.594204
77030    gdb_77031                CC1C(C=O)N1CC#C       2.52647    1.251340    1.053540   1.8676   79.95 -0.2365 -0.0386  0.1978  1211.7947  0.144396 -401.886180 -401.876600 -401.875656 -401.920860  34.737 -1761.969343 -1771.956149 -1782.032061 -1640.853831
77031    gdb_77032                CC1C(C=O)N1CC#N       2.53586    1.239650    1.046530   4.9962   74.84 -0.2555 -0.0530  0.2025  1193.2975  0.134233 -417.993482 -417.984315 -417.983371 -418.027944  32.590 -1680.698143 -1690.054929 -1699.537845 -1565.823208
77032    gdb_77033                CC1C(CC#C)C1C=O       1.95177    1.271030    0.887470   3.5141   82.62 -0.2434 -0.0183  0.2251  1352.2342  0.156408 -385.853219 -385.843370 -385.842425 -385.888581  35.674 -1889.890191 -1900.597377 -1911.265657 -1762.825266
77033    gdb_77034                CC1C(CC#C)N1C=O       2.52493    1.152310    0.916560   3.4891   79.48 -0.2472  0.0066  0.2538  1306.3589  0.144894 -401.909608 -401.899904 -401.898960 -401.944656  34.596 -1776.670624 -1786.579619 -1796.655531 -1655.786035
77034    gdb_77035                CC1C(CC#N)C1C=O       1.97253    1.237820    0.875170   5.8678   77.74 -0.2561 -0.0314  0.2247  1342.1007  0.146113 -401.960169 -401.950676 -401.949732 -401.995409  33.603 -1808.398107 -1818.439506 -1828.515418 -1687.634000
77035    gdb_77036                CC1C(CC#N)N1C=O       2.53813    1.147280    0.916440   4.7305   74.51 -0.2611 -0.0071  0.2539  1281.7494  0.134554 -418.015784 -418.006434 -418.005490 -418.050754  32.544 -1694.692849 -1703.934801 -1713.417717 -1580.136688
77036    gdb_77037                CN1C(CC#C)C1C=O       2.84972    1.105410    1.027030   1.5020   80.07 -0.2353 -0.0422  0.1930  1240.5126  0.144516 -401.886195 -401.876576 -401.875632 -401.920857  34.720 -1761.978756 -1771.941089 -1782.017001 -1640.851949
77037    gdb_77038                CN1C(CC#N)C1C=O       2.82300    1.125090    1.043660   4.1959   74.86 -0.2497 -0.0563  0.1934  1202.4989  0.134293 -417.993821 -417.984607 -417.983663 -418.028234  32.591 -1680.910868 -1690.238162 -1699.721078 -1566.005185
77038    gdb_77039                OC1C(CC#C)C1C=O       3.16635    0.912040    0.804970   2.4506   76.73 -0.2472 -0.0265  0.2207  1417.1545  0.132863 -421.777074 -421.767575 -421.766631 -421.812056  34.299 -1705.775285 -1714.924366 -1724.407282 -1591.586845
77039    gdb_77040                OC1C(CC#N)C1C=O       3.18073    0.913590    0.807790   2.8292   71.40 -0.2599 -0.0395  0.2204  1384.9128  0.122597 -437.884689 -437.875560 -437.874616 -437.919533  32.192 -1624.700495 -1633.192574 -1642.082494 -1516.802832
77040    gdb_77041                CC1C(CC#C)CC1=O       3.01648    1.012420    0.846540   2.4626   81.73 -0.2404 -0.0201  0.2203  1383.9525  0.156415 -385.869519 -385.859930 -385.858986 -385.904438  35.186 -1900.118587 -1910.988926 -1921.657834 -1772.775676
77041    gdb_77042                CC1C(CC#C)NC1=O       3.17667    1.019590    0.830420   3.2811   78.82 -0.2469  0.0325  0.2794  1372.9156  0.145853 -401.942563 -401.933072 -401.932127 -401.977463  34.443 -1797.350183 -1807.392837 -1817.468122 -1676.372723
77042    gdb_77043                CC1C(CC#C)OC1=N       3.20447    1.031480    0.841630   2.4063   79.56 -0.2601  0.0245  0.2846  1368.8799  0.145804 -401.919158 -401.909850 -401.908906 -401.953772  33.966 -1782.663335 -1792.820823 -1802.896735 -1661.506408
77043    gdb_77044                CC1C(CC#C)OC1=O       3.21322    1.031620    0.841230   4.0041   74.46 -0.2706  0.0071  0.2777  1349.0165  0.133798 -421.823353 -421.814196 -421.813252 -421.857878  32.934 -1734.815774 -1744.179463 -1753.662379 -1620.340562
77044    gdb_77045                CC1C(CC#N)CC1=O       3.03125    1.009910    0.845230   3.4531   76.59 -0.2528 -0.0327  0.2202  1356.9974  0.146172 -401.977259 -401.968037 -401.967093 -402.012044  33.089 -1819.122236 -1829.333690 -1839.409602 -1698.072612
77045    gdb_77046                CC1C(CC#N)NC1=O       3.20802    1.014310    0.827560   3.3560   73.80 -0.2597  0.0175  0.2773  1347.6911  0.135612 -418.049659 -418.040578 -418.039634 -418.084257  32.330 -1715.949716 -1725.360468 -1734.843384 -1601.160122
77046    gdb_77047                CC1C(CC#N)OC1=N       3.21142    1.032240    0.843820   3.8830   74.48 -0.2777  0.0111  0.2887  1338.8269  0.135545 -418.025889 -418.016965 -418.016021 -418.060316  31.875 -1701.033827 -1710.543098 -1720.026014 -1586.136929
77047    gdb_77048                CC1C(CC#N)OC1=O       3.23077    1.029070    0.841400   5.4278   69.44 -0.2873 -0.0068  0.2805  1321.2771  0.123511 -437.929397 -437.920617 -437.919673 -437.963745  30.863 -1652.755167 -1661.466247 -1670.356167 -1544.546260
77048    gdb_77049                CC1N(CC#C)CC1=O       3.40621    0.968640    0.800960   2.2626   79.60 -0.2376 -0.0260  0.2116  1410.2648  0.144165 -401.903281 -401.893778 -401.892834 -401.938086  34.358 -1772.700375 -1782.735499 -1792.811411 -1651.663301
77049    gdb_77050                CC1N(CC#N)CC1=O       3.43052    0.963430    0.800220   3.3450   74.53 -0.2572 -0.0388  0.2184  1383.8592  0.133915 -418.009542 -418.000411 -417.999467 -418.044186  32.295 -1690.775937 -1700.155314 -1709.638230 -1576.015209
77050    gdb_77051                CN1C(CC#C)CC1=O       3.39981    1.065680    0.857990   3.3554   79.41 -0.2418  0.0340  0.2757  1321.8868  0.145860 -401.941375 -401.931889 -401.930945 -401.976159  33.967 -1796.604703 -1806.650494 -1816.726406 -1675.554452
77051    gdb_77052                CN1C(CC#N)CC1=O       3.39942    1.072840    0.863590   2.6405   74.46 -0.2561  0.0171  0.2733  1289.9315  0.135565 -418.048563 -418.039434 -418.038490 -418.083219  31.900 -1715.261966 -1724.642598 -1734.125514 -1600.508768
77052    gdb_77053                NC1C(CC#C)OC1=N       3.19969    1.039660    0.851570   1.4143   76.11 -0.2511  0.0141  0.2651  1338.4099  0.135070 -417.963157 -417.953926 -417.952982 -417.997764  33.557 -1661.668932 -1670.985558 -1680.468474 -1546.884986
77053    gdb_77054                NC1C(CC#C)OC1=O       3.20353    1.038510    0.848410   3.1771   71.04 -0.2520 -0.0031  0.2489  1321.1377  0.123059 -437.866550 -437.857494 -437.856550 -437.900993  32.549 -1613.318109 -1621.855996 -1630.745916 -1505.168815
77054    gdb_77055                NC1C(CC#N)NC1=O       3.16659    1.054150    0.867260   4.0675   70.42 -0.2618  0.0096  0.2713  1288.1646  0.124813 -434.094533 -434.085556 -434.084612 -434.129099  31.870 -1595.504383 -1604.091217 -1612.981137 -1487.072083
77055    gdb_77056                NC1C(CC#N)OC1=N       3.21719    1.052930    0.869270   4.6240   71.09 -0.2677  0.0013  0.2690  1293.8077  0.124505 -434.070802 -434.061803 -434.060859 -434.105714  31.560 -1580.612967 -1589.185995 -1598.075915 -1472.397785
77056    gdb_77057                NC1C(CC#N)OC1=O       3.23202    1.033530    0.848230   5.4071   66.10 -0.2690 -0.0173  0.2517  1294.2293  0.112577 -453.973299 -453.964504 -453.963560 -454.007868  30.583 -1531.699896 -1539.512383 -1547.809307 -1430.007042
77057    gdb_77058                OC1C(CC#C)CC1=O       3.05295    1.044840    0.899890   1.6847   74.31 -0.2551 -0.0337  0.2214  1297.1316  0.133017 -421.793116 -421.783838 -421.782894 -421.827673  33.796 -1715.841784 -1725.129545 -1734.612461 -1601.386653
77058    gdb_77059                OC1C(CC#C)NC1=O       3.18878    1.062860    0.875200   2.1800   71.41 -0.2542  0.0143  0.2685  1288.1865  0.122359 -437.865014 -437.855805 -437.854861 -437.899647  33.061 -1612.354255 -1620.796134 -1629.686054 -1504.324188
77059    gdb_77060                OC1C(CC#C)OC1=N       3.28160    1.056380    0.871920   0.8761   72.26 -0.2651  0.0072  0.2723  1298.0319  0.122112 -437.841687 -437.832552 -437.831608 -437.876292  32.748 -1597.716353 -1606.204667 -1615.094587 -1489.668715
77060    gdb_77061                OC1C(CC#C)OC1=O       3.27425    1.057690    0.866710   2.8711   67.31 -0.2699 -0.0094  0.2606  1282.1808  0.110030 -457.743614 -457.734621 -457.733677 -457.778131  31.750 -1548.445601 -1556.134469 -1564.431393 -1447.080307
77061    gdb_77062                OC1C(CC#N)CC1=O       3.06672    1.043590    0.898460   2.8633   69.24 -0.2675 -0.0470  0.2205  1270.4738  0.122712 -437.900845 -437.891927 -437.890983 -437.935298  31.719 -1634.838530 -1643.463014 -1652.352934 -1526.695512
77062    gdb_77063                OC1C(CC#N)NC1=O       3.21847    1.059000    0.872390   2.6116   66.52 -0.2665  0.0020  0.2685  1263.2004  0.111993 -453.972336 -453.963477 -453.962533 -454.006837  31.035 -1531.095605 -1538.867931 -1547.164855 -1429.360080
77063    gdb_77064                OC1C(CC#N)OC1=N       3.28626    1.060300    0.875700   3.4263   67.29 -0.2890 -0.0057  0.2833  1266.6125  0.111833 -453.948606 -453.939858 -453.938914 -453.983018  30.655 -1516.204816 -1524.046796 -1532.343720 -1414.413444
77064    gdb_77065                OC1C(CC#N)OC1=O       3.28973    1.056590    0.867290   5.1324   62.40 -0.2844 -0.0229  0.2615  1254.1993  0.099717 -473.849887 -473.841264 -473.840320 -473.884240  29.691 -1466.528694 -1473.560559 -1481.264487 -1371.437862
77065    gdb_77066               CC1(C)CC(C#C)C1O       2.60547    1.266210    1.176790   1.3201   84.31 -0.2474  0.0385  0.2859  1191.9220  0.179756 -387.055455 -387.045494 -387.044550 -387.089498  38.287 -2016.452481 -2028.866491 -2040.721391 -1875.188910
77066    gdb_77067               CC1(C)CC(C#N)C1O       3.04131    1.159860    1.026830   3.7217   79.91 -0.2761  0.0218  0.2979  1240.9145  0.169369 -403.161657 -403.151985 -403.151041 -403.195744  36.303 -1934.491020 -1946.197201 -1957.459105 -1799.632434
77067    gdb_77068               CC1(C)NC(C#N)C1N       2.90487    1.177740    1.043560   4.0460   79.82 -0.2470  0.0185  0.2655  1235.6978  0.170665 -399.322204 -399.312491 -399.311546 -399.356485  36.542 -1874.360598 -1886.040423 -1897.301699 -1739.263558
77068    gdb_77069               CC1(C)NC(C#N)C1O       3.00684    1.190180    1.056890   4.5286   76.36 -0.2480  0.0124  0.2604  1207.8459  0.157558 -419.200757 -419.191088 -419.190144 -419.234930  35.880 -1810.422451 -1821.241334 -1831.910242 -1681.995204
77069    gdb_77070               CC1(C)OC(C#C)C1O       2.70601    1.289650    1.185570   0.5607   77.25 -0.2564  0.0159  0.2722  1151.9049  0.155541 -422.980905 -422.971097 -422.970153 -423.015122  36.793 -1833.338452 -1844.070738 -1854.739646 -1705.299006
77070    gdb_77071               CC1(C)OC(C#N)C1N       2.63660    1.298250    1.180780   3.5361   75.56 -0.2552  0.0042  0.2594  1148.9785  0.157817 -419.206710 -419.197035 -419.196091 -419.240924  35.817 -1814.158012 -1824.973130 -1835.642038 -1685.756493
77071    gdb_77072               CC1(C)OC(C#N)C1O       2.79693    1.265880    1.149350   4.3989   72.43 -0.2766  0.0006  0.2772  1147.2810  0.144716 -439.083751 -439.074044 -439.073099 -439.118793  35.083 -1749.271071 -1759.177556 -1769.252840 -1628.126694
77072    gdb_77073               CC1(O)CC(C#C)C1O       2.62405    1.284010    1.194290   2.4546   77.10 -0.2510  0.0366  0.2875  1138.4605  0.156249 -422.983597 -422.973964 -422.973020 -423.017261  37.070 -1835.027706 -1845.869807 -1856.538715 -1706.641247
77073    gdb_77074               CC1(O)CC(C#N)C1O       2.63291    1.282920    1.179380   3.4564   72.11 -0.2704  0.0272  0.2976  1123.1075  0.145639 -439.089498 -439.080033 -439.079089 -439.123353  35.255 -1752.877366 -1762.935707 -1773.011619 -1630.988135
77074    gdb_77075               CC1C(CC1(C)C)C#C       2.59587    1.112080    0.971860   0.9197   92.71 -0.2500  0.0530  0.3031  1367.6852  0.203064 -351.128140 -351.117804 -351.116859 -351.162661  39.812 -2198.396205 -2212.352633 -2225.392898 -2044.317645
77075    gdb_77076               CC1C(CC1(C)C)C#N       2.59255    1.117780    0.975380   4.4157   87.11 -0.2958  0.0328  0.3286  1337.9260  0.192982 -367.237220 -367.227278 -367.226334 -367.271552  37.615 -2118.240716 -2131.555202 -2144.003098 -1970.420931
77076    gdb_77077               CC1C(CC1(C)O)C#C       2.67421    1.117760    0.975550   1.7503   85.70 -0.2496  0.0523  0.3020  1320.1742  0.179375 -387.056907 -387.046825 -387.045881 -387.091191  38.697 -2017.363624 -2029.701706 -2041.556606 -1876.251282
77077    gdb_77078               CC1C(CC1(C)O)C#N       2.67320    1.122960    0.978830   5.1194   80.21 -0.2736  0.0329  0.3065  1290.7786  0.169258 -403.165677 -403.155984 -403.155040 -403.199771  36.508 -1937.013606 -1948.706609 -1959.968513 -1802.159412
77078    gdb_77079               CC1C(NC1(C)C)C#N       2.44932    1.303830    1.054660   3.4263   83.18 -0.2451  0.0191  0.2642  1239.7624  0.181503 -383.277440 -383.267620 -383.266676 -383.311636  36.983 -1994.874956 -2007.376818 -2019.231718 -1853.347204
77079    gdb_77080               CC1C(OC1(C)C)C#C       2.50634    1.219830    1.022070   1.9305   85.18 -0.2472  0.0274  0.2746  1289.3694  0.178764 -387.053790 -387.043555 -387.042610 -387.088846  38.339 -2015.407678 -2027.649751 -2039.504024 -1874.779774
77080    gdb_77081               CC1C(OC1(C)C)C#N       2.49337    1.237880    1.031130   4.7414   79.66 -0.2720  0.0062  0.2782  1256.2763  0.168473 -403.160172 -403.150281 -403.149337 -403.195187  36.280 -1933.559169 -1945.127925 -1956.389829 -1799.282911
77081    gdb_77082               CN1C(CC1(C)C)C#N       2.61716    1.287990    1.188950   3.4286   82.94 -0.2282  0.0219  0.2501  1179.5335  0.181019 -383.271450 -383.261603 -383.260659 -383.305507  36.882 -1991.116177 -2003.601096 -2015.455997 -1849.501201
77082    gdb_77083               CC1(C)CC(C=O)C1O       2.52282    1.326770    1.224740   3.0129   78.69 -0.2483 -0.0376  0.2107  1158.6025  0.180419 -424.234385 -424.224708 -424.223764 -424.268485  36.490 -1992.056813 -2004.648409 -2016.503309 -1850.572987
77083    gdb_77084               CC1(C)NC(C=O)C1O       2.96097    1.117790    0.996640   4.3287   75.92 -0.2288 -0.0202  0.2087  1274.5353  0.168008 -440.271713 -440.261710 -440.260765 -440.306592  36.799 -1866.876298 -1878.374145 -1889.635422 -1732.258675
77084    gdb_77085               CC1(C)OC(C=O)C1O       2.92001    1.165950    1.052490   4.2562   72.18 -0.2422 -0.0289  0.2133  1221.7723  0.154990 -460.156064 -460.146027 -460.145083 -460.191325  36.067 -1806.576448 -1817.164408 -1827.833316 -1678.936098
77085    gdb_77086               CC1(O)CC(C=O)C1O       2.53470    1.344990    1.240370   1.7738   71.40 -0.2391 -0.0410  0.1981  1106.3283  0.156838 -460.163389 -460.154017 -460.153073 -460.197108  35.340 -1811.172952 -1822.178204 -1832.847112 -1682.564982
77086    gdb_77087               CC1C(CC1(C)C)C=O       2.62028    1.051700    0.927690   3.0616   87.16 -0.2427 -0.0201  0.2226  1399.6528  0.203004 -388.305959 -388.295643 -388.294699 -388.341128  38.568 -2173.303375 -2187.271726 -2200.312618 -2019.375418
77087    gdb_77088               CC1C(CC1(C)O)C=O       2.69359    1.055350    0.930360   3.4104   80.35 -0.2441 -0.0204  0.2238  1351.3100  0.179397 -424.235379 -424.225325 -424.224381 -424.270210  37.441 -1992.680557 -2005.035582 -2016.890482 -1851.655440
77088    gdb_77089               CC1C(OC1(C)C)C=O       2.33212    1.355620    1.071410   3.6365   79.56 -0.2412 -0.0248  0.2164  1233.2551  0.178716 -424.231469 -424.221294 -424.220349 -424.266733  37.039 -1990.226997 -2002.506093 -2014.360366 -1849.473591
77089    gdb_77090               CC1N(CC1(C)C)C=O       2.54343    1.158730    0.974120   4.3773   84.69 -0.2374  0.0277  0.2650  1333.4614  0.192473 -404.374850 -404.364695 -404.363751 -404.410338  37.266 -2067.928927 -2081.109126 -2093.557022 -1920.578518
77090    gdb_77091               CC1N(CC1(C)O)C=O       2.62794    1.156640    0.975790   4.3812   77.74 -0.2385  0.0257  0.2642  1288.8500  0.168491 -440.302163 -440.292197 -440.291253 -440.337300  36.310 -1885.983947 -1897.505012 -1908.766916 -1751.528221
77091    gdb_77092               CC1C(CC11CC1)C#C       3.13601    1.101250    0.918120   0.7328   90.22 -0.2504  0.0512  0.3016  1340.0196  0.180986 -349.902969 -349.893666 -349.892722 -349.936851  36.049 -2057.441996 -2070.269535 -2082.124435 -1916.333420
77092    gdb_77093               CC1C(CC11CC1)C#N       3.13076    1.106270    0.920990   4.2545   84.62 -0.2822  0.0308  0.3130  1310.2931  0.170878 -366.011769 -366.002855 -366.001911 -366.045466  33.863 -1977.110804 -1989.293264 -2000.555168 -1842.263513
77093    gdb_77094               CC1C(CC11CN1)C#N       3.16023    1.112530    0.923970   4.3048   81.02 -0.2564  0.0286  0.2850  1284.6681  0.159700 -382.053630 -382.044893 -382.043949 -382.087188  32.920 -1854.774787 -1866.179136 -1876.848044 -1726.217646
77094    gdb_77095               CC1C(CC11CO1)C#C       3.18122    1.110990    0.921010   1.6369   82.67 -0.2547  0.0470  0.3018  1296.2280  0.157019 -385.829076 -385.820028 -385.819084 -385.862803  34.386 -1874.740241 -1885.950062 -1896.618970 -1746.649339
77095    gdb_77096               CC1C(CC11CO1)C#N       3.17592    1.116070    0.923780   4.2102   77.22 -0.2761  0.0262  0.3023  1266.9935  0.146864 -401.936906 -401.928242 -401.927297 -401.970443  32.224 -1793.800365 -1804.361969 -1814.437253 -1671.967610
77096    gdb_77097               CC1C(NC11CC1)C#N       2.58828    1.294490    1.036060   3.2920   80.48 -0.2344  0.0165  0.2509  1213.1039  0.159182 -382.048603 -382.039747 -382.038803 -382.082471  33.338 -1851.620299 -1862.949974 -1873.618882 -1723.257686
77097    gdb_77098               CC1C(OC11CC1)C#C       2.89050    1.207090    0.981510   1.8445   82.70 -0.2325  0.0230  0.2555  1260.1485  0.156691 -385.822876 -385.813773 -385.812829 -385.856922  34.559 -1870.849685 -1882.024993 -1892.693901 -1742.958958
77098    gdb_77099               CC1C(OC11CC1)C#N       2.83997    1.226780    0.994010   4.4898   77.11 -0.2532  0.0018  0.2550  1226.2596  0.146378 -401.928603 -401.919849 -401.918904 -401.962564  32.501 -1788.590158 -1799.095286 -1809.170570 -1667.023467
77099    gdb_77100               CN1C(CC11CC1)C#N       2.83081    1.306820    1.171820   3.2351   80.10 -0.2219  0.0194  0.2413  1138.9261  0.158731 -382.041806 -382.032965 -382.032021 -382.075355  33.213 -1847.355121 -1858.694208 -1869.363116 -1718.792332
77100    gdb_77101               NC1C(CC11CN1)C#N       3.22615    1.114570    0.927520   5.1252   77.91 -0.2445  0.0318  0.2763  1260.5412  0.148831 -398.097983 -398.089351 -398.088407 -398.131371  32.619 -1734.002522 -1744.583579 -1754.659491 -1611.716078
77101    gdb_77102               NC1C(CC11CO1)C#N       3.24148    1.117240    0.926640   4.9806   74.00 -0.2489  0.0296  0.2784  1243.4026  0.136126 -417.980726 -417.972213 -417.971268 -418.014019  31.846 -1672.693638 -1682.460816 -1691.943104 -1557.085145
77102    gdb_77103               NC1C(NC11CC1)C#N       2.93770    1.186740    0.974920   4.5384   77.79 -0.2356  0.0139  0.2495  1233.1659  0.148322 -398.092874 -398.084080 -398.083136 -398.127054  32.993 -1730.796579 -1741.275979 -1751.351891 -1609.007122
77103    gdb_77104               NC1C(OC11CC1)C#N       2.95534    1.209870    0.984130   5.3339   74.10 -0.2535  0.0023  0.2558  1210.6477  0.135555 -417.972847 -417.964215 -417.963271 -418.006490  32.166 -1667.749495 -1677.441999 -1686.924915 -1552.360630
77104    gdb_77105               OC1C(CC11CC1)C#C       3.31547    1.105360    0.928730   0.6694   83.58 -0.2436  0.0473  0.2909  1290.8522  0.157557 -385.828857 -385.819821 -385.818877 -385.862473  34.792 -1874.602816 -1885.820167 -1896.489075 -1746.442261
77105    gdb_77106               OC1C(CC11CC1)C#N       3.31400    1.109880    0.931460   3.2102   78.16 -0.2714  0.0273  0.2986  1261.2866  0.147419 -401.937400 -401.928762 -401.927817 -401.970806  32.604 -1794.110354 -1804.688274 -1814.763558 -1672.195396
77106    gdb_77107               OC1C(CC11CN1)C#C       3.35537    1.110920    0.930750   1.7530   79.87 -0.2420  0.0448  0.2868  1265.3203  0.146398 -401.870983 -401.862132 -401.861188 -401.904428  33.834 -1752.433089 -1762.877349 -1772.953261 -1630.542603
77107    gdb_77108               OC1C(CC11CN1)C#N       3.35417    1.115560    0.933410   3.1844   74.57 -0.2584  0.0248  0.2832  1235.9782  0.136229 -417.979010 -417.970559 -417.969615 -418.012238  31.655 -1671.616833 -1681.422916 -1690.905832 -1555.967551
77108    gdb_77109               OC1C(CC11CO1)C#C       3.35331    1.114770    0.930900   1.5303   75.95 -0.2494  0.0430  0.2924  1248.0991  0.133489 -421.753519 -421.744720 -421.743776 -421.786986  33.188 -1690.994310 -1700.582648 -1710.065564 -1575.855194
77109    gdb_77110               OC1C(CC11CO1)C#N       3.35219    1.119360    0.933530   2.9415   70.68 -0.2747  0.0228  0.2975  1218.9563  0.123323 -437.861096 -437.852695 -437.851750 -437.894346  31.016 -1609.895675 -1618.844581 -1627.733873 -1500.997763
77110    gdb_77111               OC1C(NC11CC1)C#N       3.15083    1.165060    0.964290   2.9849   74.68 -0.2371  0.0083  0.2453  1218.9839  0.135647 -417.971907 -417.963300 -417.962355 -418.005635  32.081 -1667.159636 -1676.867828 -1686.350116 -1551.824109
77111    gdb_77112               OC1C(OC11CC1)C#C       3.10116    1.193220    0.979550   2.2990   76.25 -0.2342  0.0188  0.2530  1219.7007  0.133108 -421.746140 -421.737295 -421.736351 -421.779861  33.353 -1686.363922 -1695.923394 -1705.406310 -1571.384192
77112    gdb_77113               OC1C(OC11CC1)C#N       3.08142    1.202510    0.985850   3.7982   70.84 -0.2554 -0.0027  0.2527  1189.7464  0.122776 -437.851398 -437.842914 -437.841969 -437.884947  31.297 -1603.810093 -1612.706915 -1621.596208 -1495.099806
77113    gdb_77114               CC1C(CC11CC1)C=O       3.17917    1.039270    0.875620   2.8833   84.60 -0.2429 -0.0215  0.2214  1373.6092  0.180881 -387.080551 -387.071225 -387.070281 -387.115173  34.850 -2032.200447 -2045.012925 -2056.867825 -1891.300203
77114    gdb_77115               CC1C(CC11CO1)C=O       3.24176    1.045860    0.875890   2.0447   77.42 -0.2525 -0.0271  0.2254  1329.4291  0.157023 -423.007040 -422.998014 -422.997069 -423.041310  33.153 -1849.738400 -1860.961398 -1871.629679 -1721.732211
77115    gdb_77116               CC1C(OC11CC1)C=O       3.03306    1.138720    0.939290   2.8794   76.81 -0.2380 -0.0332  0.2048  1283.0383  0.156361 -423.002341 -422.993128 -422.992184 -423.037208  33.570 -1846.789735 -1857.895389 -1868.564297 -1719.158169
77116    gdb_77117               CC1N(CC11CC1)C=O       3.05558    1.138390    0.921340   4.2698   82.18 -0.2389  0.0254  0.2643  1307.8054  0.170307 -403.148681 -403.139597 -403.138653 -403.182962  33.583 -1926.348464 -1938.423619 -1949.685523 -1791.611614
77117    gdb_77118               CC1N(CC11CN1)C=O       3.10511    1.141100    0.921160   4.7673   78.63 -0.2434  0.0205  0.2639  1284.3028  0.158973 -419.189441 -419.180494 -419.179550 -419.223666  32.718 -1803.321559 -1814.593503 -1825.262411 -1674.926943
77118    gdb_77119               CC1N(CC11CO1)C=O       3.11175    1.147650    0.920820   3.9778   74.77 -0.2469  0.0163  0.2632  1265.7241  0.146174 -439.072175 -439.063321 -439.062376 -439.106345  32.006 -1742.007027 -1752.448777 -1762.524061 -1620.315462
77119    gdb_77120               CN1C(CC11CC1)C=O       2.62297    1.349360    1.166750   1.6476   79.90 -0.2039 -0.0313  0.1726  1155.1428  0.168868 -403.109196 -403.100033 -403.099088 -403.143685  34.037 -1901.571271 -1913.596853 -1924.858130 -1766.964943
77120    gdb_77121               OC1C(CC11CC1)C=O       3.10482    1.140270    0.969540   1.5003   77.35 -0.2447 -0.0242  0.2204  1255.3006  0.157416 -423.006370 -422.997280 -422.996336 -423.040818  33.537 -1849.317969 -1860.500807 -1871.169715 -1721.423477
77121    gdb_77122               OC1C(CC11CN1)C=O       3.12334    1.151120    0.977090   1.4766   73.75 -0.2461 -0.0281  0.2180  1226.2383  0.146355 -439.048824 -439.039933 -439.038989 -439.083075  32.547 -1727.354064 -1737.772596 -1747.848508 -1605.713327
77122    gdb_77123               OC1C(CC11CO1)C=O       3.11331    1.156150    0.981220   2.4671   69.90 -0.2560 -0.0312  0.2249  1207.4103  0.133389 -458.931171 -458.922285 -458.921341 -458.965604  31.940 -1665.796687 -1675.329803 -1684.812719 -1551.007720
77123    gdb_77124               OC1C(NC11CC1)C=O       2.66025    1.299490    1.015460   1.6522   74.05 -0.2258 -0.0319  0.1939  1192.5042  0.146396 -439.048563 -439.039833 -439.038889 -439.082515  32.547 -1727.190285 -1737.709845 -1747.785757 -1605.361922
77124    gdb_77125               OC1C(OC11CC1)C=O       2.75288    1.282870    1.005840   3.6150   70.93 -0.2392 -0.0295  0.2097  1187.6763  0.132881 -458.922311 -458.913447 -458.912503 -458.956544  32.166 -1660.236957 -1669.783879 -1679.266795 -1545.322489
77125    gdb_77126              CC(=O)C1CC(=O)C1O       2.68806    1.291580    1.129620   5.0150   69.51 -0.2400 -0.0362  0.2039  1142.6202  0.133306 -458.986492 -458.977457 -458.976513 -459.020903  32.787 -1700.511112 -1709.950730 -1719.433646 -1585.708340
77126    gdb_77127              CC(=O)C1NC(=N)C1O       2.72864    1.358450    1.117180   1.9995   70.29 -0.2475 -0.0252  0.2224  1125.3167  0.134256 -455.151327 -455.142010 -455.141065 -455.185829  33.405 -1643.071448 -1652.333481 -1661.815769 -1527.965590
77127    gdb_77128              CC(=O)C1NC(=O)C1O       2.85399    1.297420    1.103760   3.7878   65.73 -0.2555 -0.0321  0.2234  1121.7267  0.121836 -475.054132 -475.044724 -475.043780 -475.089789  32.742 -1594.351649 -1602.668026 -1611.557946 -1486.708128
77128    gdb_77129              CC(=O)C1OC(=N)C1O       2.95825    1.264140    1.109660   4.2037   67.57 -0.2605 -0.0535  0.2070  1137.3438  0.122322 -475.028965 -475.020133 -475.019189 -475.063522  31.720 -1578.559130 -1587.236952 -1596.126872 -1470.225349
77129    gdb_77130              CC(=O)C1OC(=O)C1O       2.90571    1.282440    1.106330   5.0094   62.52 -0.2720 -0.0607  0.2113  1117.3745  0.110410 -494.932869 -494.924242 -494.923298 -494.967236  30.579 -1530.528964 -1538.446873 -1546.743797 -1428.813520
77130    gdb_77131              CC1C(CC1=O)C(C)=O       2.84742    1.112270    0.903040   3.5222   77.59 -0.2437 -0.0241  0.2196  1324.4835  0.155991 -423.064027 -423.054221 -423.053277 -423.099958  34.775 -1885.498255 -1896.231797 -1906.900705 -1758.534359
77131    gdb_77132              CC1C(CC1=O)C(N)=O       2.93753    1.086920    0.929260   4.7684   73.87 -0.2400 -0.0144  0.2256  1288.8819  0.145800 -439.136480 -439.126783 -439.125838 -439.172062  34.433 -1782.358993 -1792.271753 -1802.347038 -1661.553471
77132    gdb_77133      CC1C(NC1=[NH2+])C([O-])=O       2.71546    1.243180    0.930180   6.2049   70.29 -0.2399  0.0088  0.2487  1241.1759  0.135687 -455.178765 -455.169678 -455.168734 -455.213018  33.074 -1660.289040 -1669.695400 -1679.178316 -1545.026932
77133    gdb_77134              CC1C(NC1=O)C(C)=O       2.64892    1.229020    0.934470   4.5595   73.47 -0.2483 -0.0281  0.2202  1270.1505  0.145189 -439.132488 -439.122756 -439.121812 -439.168013  34.126 -1779.853977 -1789.744774 -1799.820686 -1659.012687
77134    gdb_77135              CC1C(NC1=O)C(N)=O       2.70584    1.238910    0.946590   5.7270   69.74 -0.2468  0.0125  0.2593  1232.2054  0.134821 -455.203795 -455.194094 -455.193150 -455.239904  33.879 -1675.995590 -1685.016660 -1694.499576 -1561.898139
77135    gdb_77136              CC1C(OC1=N)C(C)=O       2.64636    1.256380    0.948680   0.5868   74.04 -0.2534 -0.0302  0.2233  1255.3602  0.145162 -439.109324 -439.099821 -439.098877 -439.144667  33.676 -1765.318359 -1775.352855 -1785.428767 -1644.362862
77136    gdb_77137              CC1C(OC1=N)C(N)=O       2.72192    1.275820    0.949770   1.9155   70.34 -0.2527  0.0157  0.2685  1223.6986  0.135384 -455.184225 -455.175100 -455.174155 -455.218781  33.032 -1663.715239 -1673.097754 -1682.580042 -1548.643266
77137    gdb_77138              CC1C(OC1=O)C(C)=O       2.65199    1.256970    0.949730   1.2907   69.06 -0.2618 -0.0351  0.2267  1234.9820  0.133183 -459.013454 -459.004112 -459.003167 -459.048680  32.635 -1717.430010 -1726.676982 -1736.159271 -1603.138658
77138    gdb_77139              CC1C(OC1=O)C(N)=O       2.72083    1.280530    0.952610   0.9176   65.32 -0.2607 -0.0029  0.2578  1201.8355  0.123461 -475.088536 -475.079595 -475.078651 -475.122980  31.941 -1615.940469 -1624.549892 -1633.439812 -1507.535779
77139    gdb_77140              CC1N(CC1=O)C(C)=O       2.91908    1.202330    0.910680   2.2723   74.62 -0.2492 -0.0394  0.2098  1273.4735  0.144805 -439.124764 -439.115089 -439.114145 -439.160002  33.830 -1775.007098 -1784.933663 -1795.009575 -1653.985712
77140    gdb_77141              CC1N(CC1=O)C(N)=O       2.94713    1.216650    0.932080   3.1065   70.58 -0.2513 -0.0345  0.2168  1230.9636  0.134808 -455.188352 -455.179220 -455.178276 -455.222564  33.092 -1666.304969 -1675.683091 -1685.166007 -1551.017133
77141    gdb_77142      CN1C(CC1=[NH2+])C([O-])=O       2.72827    1.345060    1.010900  12.1153   72.91 -0.1813 -0.0365  0.1447  1167.9405  0.134828 -455.144466 -455.135219 -455.134275 -455.179081  33.319 -1638.766109 -1648.072067 -1657.554983 -1523.731159
77142    gdb_77143              CN1C(CC1=O)C(C)=O       2.90819    1.192170    0.985310   4.5611   74.60 -0.2413 -0.0287  0.2126  1244.4075  0.145296 -439.129761 -439.120026 -439.119082 -439.165336  33.623 -1778.142760 -1788.031675 -1798.107587 -1657.332845
77143    gdb_77144              CN1C(CC1=O)C(N)=O       2.97477    1.197370    1.025180   5.8552   71.09 -0.2414  0.0107  0.2521  1192.0101  0.135208 -455.201204 -455.191681 -455.190737 -455.236564  33.217 -1674.369715 -1683.502481 -1692.985397 -1559.802259
77144    gdb_77145              NC(=O)C1CC(=O)C1O       2.74452    1.311400    1.157080   6.3046   66.04 -0.2340 -0.0234  0.2106  1095.8671  0.123199 -475.059865 -475.051048 -475.050103 -475.093919  32.302 -1597.949158 -1606.636393 -1615.525686 -1489.299740
77145    gdb_77146              NC(=O)C1NC(=N)C1O       2.61229    1.429550    1.100730   1.1619   66.50 -0.2469  0.0055  0.2525  1095.8212  0.125047 -471.222968 -471.214377 -471.213433 -471.256589  32.049 -1539.422649 -1548.251073 -1557.140993 -1430.141329
77146    gdb_77147              NC(=O)C1NC(=O)C1O       2.69867    1.383720    1.057210   2.6670   61.85 -0.2542 -0.0010  0.2532  1100.1266  0.112571 -491.125619 -491.116932 -491.115987 -491.159604  31.455 -1490.606214 -1498.485844 -1506.782141 -1388.290871
77147    gdb_77148              NC(=O)C1OC(=N)C1O       2.72830    1.387280    1.047120   2.7047   63.16 -0.2547 -0.0030  0.2517  1109.3739  0.112278 -491.098355 -491.089745 -491.088801 -491.132680  31.166 -1473.497809 -1481.425757 -1489.722681 -1371.395819
77148    gdb_77149              NC(=O)C1OC(=O)C1O       2.84472    1.361840    1.029890   5.5943   58.46 -0.2606 -0.0153  0.2454  1099.3790  0.099971 -510.998808 -510.990210 -510.989266 -511.033110  30.355 -1423.302109 -1430.349035 -1438.052963 -1327.923251
77149    gdb_77150              NC1C(NC1=O)C(N)=O       2.73228    1.240150    0.927480   4.3160   66.27 -0.2317  0.0153  0.2470  1216.9119  0.124543 -471.247575 -471.238282 -471.237338 -471.282392  33.221 -1554.863763 -1563.251676 -1572.141596 -1446.332944
77150    gdb_77151      [NH3+]C1C(NC1=O)C([O-])=O       2.78427    1.232580    0.921650   3.6559   62.54 -0.2448 -0.0025  0.2424  1198.8778  0.112639 -491.122658 -491.113856 -491.112912 -491.157075  31.300 -1488.748160 -1496.555627 -1504.852551 -1386.703901
77151    gdb_77152              NC1C(OC1=N)C(N)=O       2.91721    1.143540    0.989640   4.1238   67.91 -0.2510 -0.0021  0.2488  1219.7968  0.124358 -471.221436 -471.212178 -471.211234 -471.256898  32.821 -1538.461305 -1546.871181 -1555.761101 -1430.335229
77152    gdb_77153              NC1C(OC1=O)C(N)=O       2.89293    1.140460    0.998870   4.4806   62.66 -0.2505 -0.0095  0.2410  1198.1946  0.112422 -491.125299 -491.116262 -491.115318 -491.160846  31.744 -1490.405411 -1498.065413 -1506.362337 -1389.070238
77153    gdb_77154               CC1C(CC1=O)C1CC1       3.23466    1.012520    0.819430   2.8934   83.67 -0.2338 -0.0136  0.2202  1429.5649  0.181169 -387.092083 -387.082766 -387.081822 -387.126715  34.768 -2039.436880 -2052.255007 -2064.109907 -1898.542912
77154    gdb_77155               CC1C(CC1=O)C1CO1       3.08875    1.098620    0.911660   3.4283   76.21 -0.2386 -0.0147  0.2239  1306.7806  0.157447 -423.015218 -423.006251 -423.005306 -423.049491  32.812 -1854.870168 -1866.130190 -1876.798470 -1726.865862
77155    gdb_77156               CC1C(CC1=O)N1CC1       3.26983    1.075310    0.858490   3.2797   80.83 -0.2358 -0.0150  0.2208  1358.1197  0.169270 -403.127405 -403.118288 -403.117344 -403.161764  33.780 -1912.997582 -1925.052030 -1936.313934 -1778.309678
77156    gdb_77157               CC1C(NC1=O)C1CC1       3.22806    1.030480    0.845480   3.8410   80.62 -0.2398  0.0392  0.2790  1395.4715  0.170756 -403.164949 -403.155784 -403.154840 -403.199431  33.962 -1936.556780 -1948.581107 -1959.843011 -1801.946059
77157    gdb_77158               CC1C(NC1=O)C1CN1       2.99455    1.154020    0.957620   3.3009   76.37 -0.2468  0.0209  0.2678  1272.2646  0.159826 -419.204209 -419.195364 -419.194420 -419.238184  32.655 -1812.588612 -1823.924562 -1834.593470 -1684.037118
77158    gdb_77159               CC1C(NC1=O)C1CO1       2.91762    1.193600    0.992960   4.4693   72.98 -0.2464  0.0312  0.2776  1231.4645  0.146833 -439.084435 -439.075592 -439.074648 -439.118645  32.043 -1749.700287 -1760.148940 -1770.224852 -1628.033822
77159    gdb_77160               CC1C(OC1=N)C1CC1       3.19860    1.063330    0.861970   2.9688   81.61 -0.2565  0.0328  0.2892  1382.3099  0.170873 -403.143500 -403.134549 -403.133605 -403.177659  33.405 -1923.097339 -1935.255954 -1946.517858 -1788.283933
77160    gdb_77161               CC1C(OC1=N)C1CN1       2.95459    1.203390    0.987900   2.2881   77.04 -0.2520  0.0209  0.2729  1251.4077  0.159790 -419.182968 -419.174239 -419.173295 -419.216840  32.271 -1799.259693 -1810.668434 -1821.337342 -1670.643566
77161    gdb_77162               CC1C(OC1=N)C1CO1       2.88408    1.250210    1.028580   3.2955   73.60 -0.2634  0.0275  0.2909  1207.3615  0.146930 -439.063537 -439.054921 -439.053976 -439.097383  31.496 -1736.586604 -1747.177701 -1757.252986 -1614.691726
77162    gdb_77163               CC1C(OC1=O)C1CC1       3.20146    1.063940    0.862930   4.3517   76.31 -0.2641  0.0151  0.2792  1360.3643  0.158873 -423.048005 -423.039208 -423.038264 -423.082070  32.381 -1875.444306 -1886.811004 -1897.479912 -1747.309478
77163    gdb_77164               CC1C(OC1=O)C1CN1       2.96540    1.205760    0.989980   3.4239   72.00 -0.2557  0.0024  0.2581  1231.0936  0.147801 -439.087238 -439.078659 -439.077715 -439.121034  31.241 -1751.459195 -1762.073510 -1772.149422 -1629.532941
77164    gdb_77165               CC1C(OC1=O)C1CO1       2.88546    1.261110    1.037600   4.3387   68.53 -0.2723  0.0092  0.2815  1182.2082  0.134978 -458.968078 -458.959624 -458.958680 -459.001826  30.444 -1688.956161 -1698.760362 -1708.243278 -1573.737351
77165    gdb_77166               CC1N(CC1=O)C1CC1       3.33002    1.086180    0.873080   2.5275   81.12 -0.2312 -0.0214  0.2097  1345.7176  0.169193 -403.128588 -403.119479 -403.118535 -403.162816  33.874 -1913.739925 -1925.799393 -1937.061297 -1778.969817
77166    gdb_77167               CN1C(CC1=O)C1CC1       3.33278    1.076690    0.866310   3.9075   81.45 -0.2379  0.0415  0.2794  1355.4231  0.170766 -403.162458 -403.153264 -403.152320 -403.197049  33.443 -1934.993655 -1946.999785 -1958.261689 -1800.451333
77167    gdb_77168               CN1C(CC1=O)C1CN1       3.37475    1.076790    0.867130   3.4479   78.00 -0.2432  0.0347  0.2779  1328.7231  0.159596 -419.201192 -419.192169 -419.191225 -419.235654  32.430 -1810.695417 -1821.919671 -1832.588579 -1682.449520
77168    gdb_77169               CN1C(CC1=O)C1CO1       3.41259    1.072410    0.865170   3.3617   74.19 -0.2472  0.0326  0.2798  1312.2999  0.146739 -439.082549 -439.073591 -439.072646 -439.117088  31.721 -1748.516805 -1758.893294 -1768.968579 -1627.056791
77169    gdb_77170               NC1C(OC1=N)C1CC1       3.25077    1.065520    0.859380   1.8455   78.26 -0.2433  0.0244  0.2677  1359.7921  0.160080 -419.186130 -419.177252 -419.176308 -419.220279  33.001 -1801.243877 -1812.559119 -1823.228027 -1672.801570
77170    gdb_77171               NC1C(OC1=N)C1CN1       2.98308    1.197840    0.977920   1.6506   73.65 -0.2472  0.0132  0.2604  1233.7220  0.149001 -435.225643 -435.216992 -435.216048 -435.259473  31.879 -1677.434468 -1688.002975 -1698.078887 -1555.169360
77171    gdb_77172               NC1C(OC1=N)C1CO1       2.90939    1.245650    1.018050   2.3330   70.18 -0.2489  0.0192  0.2681  1189.2501  0.136212 -455.106427 -455.097906 -455.096962 -455.140199  31.077 -1614.896294 -1624.657824 -1634.140740 -1499.332354
77172    gdb_77173               NC1C(OC1=O)C1CC1       3.23852    1.066710    0.859980   3.2853   72.95 -0.2411  0.0068  0.2479  1338.1140  0.148057 -439.089747 -439.081031 -439.080087 -439.123779  32.009 -1753.033615 -1763.561961 -1773.637873 -1631.255454
77173    gdb_77174               NC1C(OC1=O)C1CN1       2.97322    1.203030    0.980630   2.5025   68.60 -0.2483 -0.0054  0.2429  1212.7345  0.137015 -455.129049 -455.120568 -455.119624 -455.162736  30.873 -1629.091803 -1638.878433 -1648.361349 -1513.474524
77174    gdb_77175               NC1C(OC1=O)C1CO1       2.89075    1.258770    1.027020   3.2391   65.10 -0.2480  0.0010  0.2490  1163.9579  0.124206 -475.010140 -475.001781 -475.000837 -475.043805  30.075 -1566.746273 -1575.720907 -1584.610827 -1457.852754
77175    gdb_77176               OC1C(CC1=O)C1CC1       3.36975    1.025050    0.834110   2.3740   76.92 -0.2456 -0.0255  0.2201  1372.1037  0.157705 -423.013618 -423.004541 -423.003597 -423.047978  33.514 -1853.866154 -1865.057149 -1875.726057 -1725.916441
77176    gdb_77177               OC1C(CC1=O)C1CN1       3.40994    1.024260    0.834040   0.9204   73.50 -0.2442 -0.0315  0.2128  1345.3591  0.146479 -439.053183 -439.044237 -439.043292 -439.087527  32.541 -1730.089376 -1740.473395 -1750.548680 -1608.506997
77177    gdb_77178               OC1C(CC1=O)C1CO1       3.33433    1.093780    0.912800   2.9154   69.26 -0.2515 -0.0270  0.2245  1256.0956  0.133938 -458.936863 -458.928145 -458.927200 -458.970808  31.578 -1669.368468 -1679.007006 -1688.489295 -1554.273277
77178    gdb_77179               OC1C(CC1=O)N1CC1       3.42305    1.089020    0.873410   2.5480   73.93 -0.2471 -0.0283  0.2187  1300.6225  0.145700 -439.048948 -439.040044 -439.039099 -439.083090  32.579 -1727.431876 -1737.842250 -1747.917534 -1605.722740
77179    gdb_77180               OC1C(NC1=N)C1CN1       3.24294    1.128550    0.947350   3.3011   74.25 -0.2483  0.0147  0.2631  1253.5312  0.148334 -435.220102 -435.211359 -435.210415 -435.253983  32.336 -1673.957441 -1684.468217 -1694.544129 -1551.724335
77180    gdb_77181               OC1C(NC1=N)C1CO1       3.19091    1.159070    0.974140   3.8969   70.80 -0.2456  0.0216  0.2672  1217.2019  0.135434 -455.099987 -455.091298 -455.090353 -455.133929  31.676 -1610.855136 -1620.511245 -1629.993533 -1495.397873
77181    gdb_77182               OC1C(NC1=O)C1CC1       3.44011    1.026900    0.845930   2.9614   73.56 -0.2439  0.0228  0.2667  1350.7144  0.147089 -439.084969 -439.076005 -439.075061 -439.119283  32.735 -1750.035377 -1760.408101 -1770.484013 -1628.434173
77182    gdb_77183               OC1C(NC1=O)C1CN1       3.13765    1.148480    0.958450   2.2795   69.16 -0.2501  0.0071  0.2572  1225.7397  0.136075 -455.123814 -455.115120 -455.114176 -455.157822  31.487 -1625.806793 -1635.459764 -1644.942680 -1510.390945
77183    gdb_77184               OC1C(NC1=O)C1CO1       3.03922    1.180040    0.980190   4.4708   65.86 -0.2525  0.0096  0.2621  1194.3159  0.123104 -475.003852 -474.995081 -474.994137 -475.038327  30.941 -1562.800497 -1571.516597 -1580.406517 -1454.415260
77184    gdb_77185               OC1C(OC1=N)C1CC1       3.39174    1.059840    0.863770   1.8641   74.66 -0.2665  0.0173  0.2837  1336.7216  0.146988 -439.063860 -439.054987 -439.054043 -439.098205  32.344 -1736.789290 -1747.219117 -1757.295029 -1615.207538
77185    gdb_77186               OC1C(OC1=N)C1CN1       3.07985    1.197170    0.985930   1.0659   69.88 -0.2549  0.0061  0.2611  1206.3959  0.135988 -455.102696 -455.094092 -455.093148 -455.136614  31.161 -1612.555058 -1622.264505 -1631.747421 -1497.082734
77186    gdb_77187               OC1C(OC1=N)C1CO1       3.00243    1.246910    1.029230   2.0519   66.38 -0.2711  0.0122  0.2833  1160.4674  0.123153 -474.983487 -474.974993 -474.974049 -475.017387  30.379 -1550.021276 -1558.911196 -1567.801116 -1441.275221
77187    gdb_77188               OC1C(OC1=O)C1CC1       3.34634    1.065450    0.865930   3.3990   69.42 -0.2609  0.0002  0.2611  1313.6321  0.134991 -458.966224 -458.957545 -458.956601 -459.000345  31.310 -1687.792760 -1697.455771 -1706.938687 -1572.808010
77188    gdb_77189               OC1C(OC1=O)C1CN1       3.03793    1.206660    0.987590   2.1666   64.92 -0.2583 -0.0118  0.2465  1186.2856  0.124033 -475.004936 -474.996540 -474.995596 -475.038616  30.120 -1563.480717 -1572.432132 -1581.322052 -1454.596610
77189    gdb_77190               OC1C(OC1=O)C1CO1       2.95116    1.265120    1.037290   3.1270   61.39 -0.2662 -0.0055  0.2607  1136.0576  0.111208 -494.886009 -494.877723 -494.876779 -494.919700  29.329 -1501.123892 -1509.255781 -1517.552705 -1398.984252
77190    gdb_77191                CC1C(CC1C#C)C#C       3.29393    1.042940    0.893620   0.4026   88.93 -0.2520  0.0350  0.2870  1335.3681  0.156749 -348.682846 -348.673323 -348.672379 -348.717041  36.038 -1919.655453 -1930.567834 -1941.236742 -1792.114248
77191    gdb_77192                CC1C(CC1C#N)C#C       3.34056    1.046780    0.894120   3.5714   83.32 -0.2692  0.0176  0.2868  1307.6427  0.146551 -364.791051 -364.781897 -364.780953 -364.825108  33.880 -1838.950893 -1849.205645 -1859.281557 -1717.700466
77192    gdb_77193                CC1C(CC1C#N)C#N       3.34616    1.050220    0.896050   2.1447   77.68 -0.3179 -0.0015  0.3163  1278.5796  0.136342 -380.897542 -380.888757 -380.887812 -380.931431  31.765 -1757.170782 -1766.767905 -1776.250193 -1642.192308
77193    gdb_77194                CC1C(NC1C#N)C#C       3.53968    1.042470    0.896910   4.2169   79.77 -0.2562 -0.0004  0.2558  1287.3910  0.135146 -380.826693 -380.817646 -380.816702 -380.860698  33.140 -1712.712397 -1722.145112 -1731.628028 -1597.806714
77194    gdb_77195                CC1C(NC1C#N)C#N       3.56216    1.044910    0.898690   1.6237   74.27 -0.2806 -0.0198  0.2608  1259.1386  0.124765 -396.931792 -396.923088 -396.922144 -396.965609  31.145 -1630.058794 -1638.817565 -1647.707485 -1521.412513
77195    gdb_77196                CC1C(OC1C#C)C#C       3.69060    1.047360    0.880200   2.0178   81.99 -0.2559  0.0014  0.2574  1304.2267  0.132596 -384.599189 -384.589826 -384.588882 -384.633843  34.337 -1730.826699 -1740.061749 -1749.544665 -1616.688460
77196    gdb_77197                CC1C(OC1C#N)C#C       3.69212    1.055090    0.886100   4.2242   76.38 -0.2770 -0.0184  0.2586  1273.3378  0.122256 -400.704586 -400.695576 -400.694632 -400.738953  32.308 -1648.360094 -1656.927474 -1665.817394 -1540.419133
77197    gdb_77198                CC1C(OC1C#N)C#N       3.73859    1.054170    0.885750   2.7261   70.72 -0.3105 -0.0399  0.2706  1246.6995  0.111882 -416.807609 -416.798931 -416.797987 -416.841952  30.301 -1564.403782 -1572.290315 -1580.587239 -1462.825135
77198    gdb_77199                CN1C(CC1C#C)C#C       3.60097    1.063310    0.916460   0.6396   85.71 -0.2256  0.0194  0.2450  1289.8226  0.144882 -364.714459 -364.705046 -364.704102 -364.748545  35.093 -1790.888723 -1800.980950 -1811.056862 -1669.656494
77199    gdb_77200                CN1C(CC1C#N)C#C       3.62132    1.065920    0.916100   4.1502   79.94 -0.2443 -0.0001  0.2442  1262.4617  0.134651 -380.821318 -380.812257 -380.811313 -380.855274  32.994 -1709.339536 -1718.763466 -1728.246382 -1594.403105
77200    gdb_77201                CN1C(CC1C#N)C#N       3.63553    1.072820    0.919910   1.5123   74.55 -0.2648 -0.0186  0.2462  1233.7733  0.124280 -396.926626 -396.917883 -396.916939 -396.960447  31.026 -1626.817082 -1635.551380 -1644.441300 -1518.173312
77201    gdb_77202                NC1C(CC1C#N)C#N       3.40331    1.062990    0.912160   3.0438   74.59 -0.2677 -0.0021  0.2656  1244.5385  0.125532 -396.943780 -396.935170 -396.934226 -396.977430  31.361 -1637.581372 -1646.399128 -1655.289048 -1528.830297
77202    gdb_77203                NC1C(NC1C#N)C#C       3.63125    1.047730    0.904630   3.4643   76.50 -0.2552 -0.0026  0.2526  1259.1376  0.124305 -396.871967 -396.863045 -396.862101 -396.905960  32.700 -1592.518068 -1601.140042 -1610.029962 -1483.982229
77203    gdb_77204                NC1C(NC1C#N)C#N       3.65876    1.049340    0.904540   0.6414   71.09 -0.2732 -0.0217  0.2515  1232.4722  0.113861 -412.976849 -412.968241 -412.967297 -413.010726  30.762 -1509.728296 -1517.658127 -1525.955051 -1407.497039
77204    gdb_77205                NC1C(OC1C#N)C#C       3.72167    1.070850    0.903490   3.4863   73.22 -0.2606 -0.0191  0.2415  1237.8498  0.111514 -416.750460 -416.741673 -416.740729 -416.784390  31.855 -1528.542271 -1536.360405 -1544.657329 -1426.704462
77205    gdb_77206                NC1C(OC1C#N)C#N       3.74011    1.073410    0.904360   3.0763   67.60 -0.2811 -0.0403  0.2408  1210.3839  0.101129 -432.853405 -432.844959 -432.844015 -432.887176  29.877 -1444.537013 -1451.679948 -1459.383876 -1348.976805
77206    gdb_77207                OC1C(CC1C#C)C#C       3.40606    1.051400    0.908620   1.2891   82.02 -0.2469  0.0323  0.2792  1287.0753  0.133078 -384.605585 -384.596284 -384.595340 -384.639616  34.856 -1734.840247 -1744.114202 -1753.597118 -1620.311069
77207    gdb_77208                OC1C(CC1C#N)C#C       3.69769    1.030060    0.913510   3.0242   76.03 -0.2748  0.0091  0.2839  1256.7924  0.123028 -400.713957 -400.705143 -400.704199 -400.747723  32.467 -1654.240481 -1662.930853 -1671.820773 -1545.922387
77208    gdb_77209                OC1C(CC1C#N)C#N       3.47236    1.057880    0.910650   2.5613   71.06 -0.2978 -0.0040  0.2938  1231.2530  0.112562 -416.819569 -416.810984 -416.810040 -416.853300  30.636 -1571.908790 -1579.853681 -1588.150605 -1469.946108
77209    gdb_77210                OC1C(NC1C#C)C#C       3.78335    1.042020    0.903730   1.4170   78.68 -0.2400  0.0116  0.2516  1266.4869  0.121670 -400.644409 -400.635155 -400.634211 -400.678983  34.041 -1610.598485 -1619.012753 -1627.902673 -1502.787419
77210    gdb_77211                OC1C(NC1C#N)C#C       3.68785    1.051000    0.909550   4.2386   72.93 -0.2611 -0.0068  0.2543  1238.3804  0.111608 -416.749770 -416.741016 -416.740072 -416.783769  31.795 -1528.109289 -1535.948132 -1544.245056 -1426.314779
77211    gdb_77212                OC1C(NC1C#N)C#N       3.82625    1.039350    0.897020   2.5640   67.84 -0.2776 -0.0219  0.2557  1222.3524  0.100790 -432.851113 -432.842519 -432.841575 -432.885060  30.135 -1443.098763 -1450.148826 -1457.852754 -1347.648996
77212    gdb_77213                OC1C(OC1C#C)C#C       3.78637    1.059760    0.895770   2.5660   75.35 -0.2524 -0.0005  0.2519  1254.8712  0.108846 -420.520282 -420.511115 -420.510170 -420.554621  33.214 -1544.978614 -1552.558922 -1560.855219 -1443.757647
77213    gdb_77214                OC1C(OC1C#N)C#C       3.98131    1.052750    0.893300   4.5339   69.65 -0.2793 -0.0225  0.2568  1229.6525  0.098497 -436.626311 -436.617524 -436.616580 -436.660761  31.089 -1462.908594 -1469.838176 -1477.542104 -1368.134655
77214    gdb_77215                OC1C(OC1C#N)C#N       3.98643    1.056440    0.896240   3.2178   64.11 -0.3126 -0.0437  0.2689  1200.8134  0.088088 -452.728729 -452.720283 -452.719338 -452.762945  29.110 -1378.572640 -1384.827022 -1391.937326 -1290.029237
77215    gdb_77216                CC1C(CC1C#C)C=O       3.06663    1.001940    0.883500   2.5581   83.18 -0.2480 -0.0283  0.2197  1355.5823  0.156682 -385.859632 -385.850112 -385.849168 -385.894517  34.809 -1893.914406 -1904.828042 -1915.496950 -1766.550159
77216    gdb_77217                CC1C(CC1C#N)C=O       3.12475    1.003650    0.881280   3.5756   77.67 -0.2616 -0.0415  0.2201  1329.1646  0.146428 -401.967018 -401.957844 -401.956900 -402.001800  32.714 -1812.695916 -1822.937490 -1833.013402 -1691.644410
77217    gdb_77218                CC1C(CN1C=O)C#C       2.73591    1.076050    0.852950   3.8382   81.26 -0.2450  0.0203  0.2653  1358.3984  0.145826 -401.928958 -401.919554 -401.918610 -401.963933  33.723 -1788.812923 -1798.910171 -1808.986083 -1667.882526
77218    gdb_77219                CC1C(CN1C=O)C#N       2.73304    1.082860    0.856180   3.8451   75.87 -0.2595  0.0053  0.2648  1328.2133  0.135573 -418.034668 -418.025634 -418.024690 -418.069435  31.629 -1706.542728 -1715.982974 -1725.465890 -1591.859184
77219    gdb_77220                CC1C(NC1C#N)C=O       3.20652    1.110540    0.909340   4.1611   73.79 -0.2589 -0.0466  0.2123  1257.2117  0.135278 -418.007185 -417.998262 -417.997318 -418.041375  31.757 -1689.296899 -1698.806798 -1708.289714 -1574.251281
77220    gdb_77221                CC1C(OC1C#C)C=O       3.33379    1.096790    0.901280   3.7552   75.97 -0.2501 -0.0320  0.2180  1276.0370  0.132512 -421.775911 -421.766599 -421.765654 -421.811034  33.029 -1705.045492 -1714.311917 -1723.794206 -1590.945531
77221    gdb_77222                CC1C(OC1C#N)C=O       3.37603    1.098110    0.902440   4.2053   70.37 -0.2667 -0.0474  0.2193  1248.9997  0.122147 -437.880376 -437.871388 -437.870443 -437.915382  31.050 -1621.994048 -1630.574606 -1639.463899 -1514.198042
77222    gdb_77223                CN1C(CC1C#C)C=O       3.28819    1.118170    0.968900   1.7649   80.29 -0.2157 -0.0329  0.1828  1245.3814  0.144765 -401.891219 -401.881774 -401.880830 -401.925789  33.956 -1765.131361 -1775.202881 -1785.278793 -1643.946823
77223    gdb_77224                CN1C(CC1C#N)C=O       3.28678    1.126800    0.975340   3.8055   74.52 -0.2341 -0.0482  0.1859  1213.6702  0.134522 -417.997762 -417.988663 -417.987719 -418.032194  31.907 -1683.383881 -1692.783339 -1702.266255 -1568.490121
77224    gdb_77225                OC1C(CC1C#C)C=O       3.37263    1.069520    0.912720   2.6680   76.07 -0.2489 -0.0276  0.2213  1262.7547  0.133548 -421.788552 -421.779494 -421.778549 -421.822895  33.121 -1712.977833 -1722.403646 -1731.885934 -1598.388415
77225    gdb_77226                OC1C(CC1C#N)C=O       3.37378    1.082620    0.914910   2.6947   70.33 -0.2724 -0.0429  0.2295  1234.4550  0.122935 -437.892358 -437.883532 -437.882588 -437.926839  31.230 -1629.512861 -1638.195076 -1647.084996 -1521.387413
77226    gdb_77227                OC1C(NC1C#C)C=O       3.55074    1.086070    0.904180   1.3594   72.85 -0.2442 -0.0367  0.2075  1244.2585  0.122011 -437.825591 -437.816584 -437.815640 -437.860074  32.475 -1587.615968 -1596.184603 -1605.074523 -1479.491774
77227    gdb_77228                OC1C(NC1C#N)C=O       3.49426    1.094760    0.906680   2.9158   67.26 -0.2640 -0.0516  0.2124  1218.0278  0.111614 -453.930620 -453.921924 -453.920980 -453.965116  30.527 -1504.918439 -1512.793050 -1521.089974 -1403.179777
77228    gdb_77229                OC1C(OC1C#C)C=O       3.55680    1.094450    0.913530   3.3542   69.19 -0.2542 -0.0355  0.2187  1224.8221  0.109162 -457.701382 -457.692497 -457.691553 -457.735832  31.535 -1521.944641 -1529.701280 -1537.998204 -1420.537304
77229    gdb_77230                OC1C(OC1C#N)C=O       3.85475    1.062480    0.899930   2.4043   63.02 -0.2712 -0.0526  0.2186  1212.3264  0.098295 -473.803671 -473.794863 -473.793919 -473.838454  30.036 -1437.527738 -1444.443514 -1452.147442 -1342.706735
77230    gdb_77231                CC1C(CC1C=O)C=O       3.39366    0.920920    0.798410   1.3256   77.70 -0.2512 -0.0441  0.2071  1421.7409  0.156548 -423.034929 -423.025348 -423.024404 -423.070501  33.758 -1867.238998 -1878.113729 -1888.782637 -1740.049827
77231    gdb_77232                CC1C(CN1C=O)C=O       2.47672    1.134560    0.932890   3.9098   75.20 -0.2481 -0.0397  0.2084  1296.8874  0.145891 -439.106472 -439.097121 -439.096177 -439.141877  32.399 -1763.528703 -1773.658581 -1783.734493 -1642.612112
77232    gdb_77233                CC1C(NC1C=O)C=O       3.24832    1.058530    0.894960   2.1557   73.29 -0.2405 -0.0409  0.1996  1294.1866  0.145338 -439.079107 -439.069770 -439.068826 -439.114283  32.715 -1746.356919 -1756.495582 -1766.571494 -1625.296628
77233    gdb_77234                CC1C(OC1C=O)C=O       3.24310    1.094200    0.917210   2.1321   69.29 -0.2496 -0.0403  0.2093  1257.2055  0.132221 -458.953729 -458.944350 -458.943406 -458.989610  32.026 -1679.952035 -1689.175789 -1698.658705 -1566.071701
77234    gdb_77235                CN1C(CC1C=O)C=O       2.93302    1.072930    0.918160   3.3373   74.00 -0.2291 -0.0481  0.1811  1291.0090  0.144601 -439.067925 -439.058429 -439.057485 -439.103705  32.862 -1739.340114 -1749.379003 -1759.454915 -1618.658838
77235    gdb_77236                OC1C(CC1C=O)C=O       3.09118    1.119330    0.944860   1.2566   69.54 -0.2552 -0.0320  0.2232  1230.8084  0.133229 -458.963734 -458.954535 -458.953591 -458.998787  32.209 -1686.230262 -1695.566969 -1705.049885 -1571.830351
77236    gdb_77237                OC1C(NC1C=O)C=O       3.01372    1.076430    0.895360   2.8984   66.97 -0.2486 -0.0497  0.1989  1263.6859  0.121980 -475.001170 -474.992192 -474.991248 -475.036014  31.389 -1561.117518 -1569.703723 -1578.593643 -1452.963832
77237    gdb_77238                OC1C(OC1C=O)C=O       3.86753    0.996290    0.849380   1.7160   62.76 -0.2530 -0.0480  0.2051  1281.0194  0.108373 -494.878053 -494.868794 -494.867850 -494.913690  31.147 -1496.131431 -1503.652754 -1511.949678 -1395.212923
77238    gdb_77239               CC1(C)C(O)C1CC=O       2.88924    1.087490    1.011600   2.8603   79.91 -0.2407 -0.0369  0.2039  1301.5257  0.179522 -424.228019 -424.217891 -424.216947 -424.262862  37.323 -1988.062091 -2000.370680 -2012.225580 -1847.044504
77239    gdb_77240               CC1(C)C(O)C1NC=O       2.26596    1.169400    0.971940   3.6856   78.12 -0.2296  0.0333  0.2629  1314.3323  0.168631 -440.295724 -440.285442 -440.284497 -440.331328  37.195 -1881.943417 -1893.266189 -1904.527466 -1747.780737
77240    gdb_77241               CC1(C)C(O)C1OC=N       2.42672    1.142680    0.984190   3.5092   77.90 -0.2420  0.0124  0.2544  1312.3681  0.167834 -440.263400 -440.253028 -440.252084 -440.298903  37.217 -1861.659816 -1872.926112 -1884.188016 -1727.433758
77241    gdb_77242               CC1(C)C(O)C1OC=O       2.43095    1.139440    0.982020   3.3837   73.08 -0.2529 -0.0065  0.2464  1289.1327  0.155526 -460.165926 -460.155711 -460.154767 -460.201179  36.307 -1812.764942 -1823.241205 -1833.910113 -1685.119571
77242    gdb_77243               CC1(O)C(O)C1CC=O       2.77828    0.934860    0.855830   5.0509   73.21 -0.2362 -0.0141  0.2221  1411.9815  0.155054 -460.147326 -460.136973 -460.136029 -460.183236  37.053 -1801.093275 -1811.482941 -1822.151849 -1673.860177
77243    gdb_77244               CC1(O)C(O)C1NC=O       2.32328    1.153300    0.966900   4.7435   71.14 -0.2339  0.0309  0.2648  1279.4049  0.144815 -476.218499 -476.208534 -476.207590 -476.253806  36.058 -1697.150801 -1706.894761 -1716.970673 -1575.916690
77244    gdb_77245               CC1(O)C(O)C1OC=N       2.45034    1.147380    0.987130   2.5760   70.60 -0.2395  0.0107  0.2502  1266.2169  0.144057 -476.187140 -476.177045 -476.176100 -476.222365  36.117 -1677.472747 -1687.135130 -1697.210415 -1556.187179
77245    gdb_77246               CC1(O)C(O)C1OC=O       2.45712    1.141690    0.983350   2.9753   65.90 -0.2494 -0.0084  0.2410  1244.6068  0.131656 -496.089468 -496.079481 -496.078537 -496.124597  35.246 -1628.453626 -1637.295228 -1646.778144 -1513.845382
77246    gdb_77247               CC1C(CC=O)C1(C)C       2.69346    0.952610    0.877540   2.6874   87.27 -0.2416 -0.0171  0.2245  1472.7822  0.202257 -388.297959 -388.286960 -388.286016 -388.334805  39.483 -2168.283303 -2181.823065 -2194.863957 -2015.407678
77247    gdb_77248               CC1C(CC=O)C1(C)O       2.71553    0.954280    0.874270   2.6000   79.90 -0.2440 -0.0189  0.2251  1426.9395  0.178509 -424.223329 -424.212631 -424.211687 -424.259785  38.380 -1985.119074 -1997.069983 -2008.924883 -1845.113658
77248    gdb_77249               CC1C(NC=O)C1(C)C       2.12807    1.331190    1.047580   3.5097   83.64 -0.2400  0.0280  0.2680  1279.4341  0.192031 -404.372243 -404.361589 -404.360645 -404.407823  38.638 -2066.293011 -2079.160083 -2091.607979 -1919.000333
77249    gdb_77250               CC1C(NC=O)C1(C)O       2.18147    1.344250    1.061840   3.0946   76.32 -0.2391  0.0224  0.2615  1226.2645  0.168614 -440.298433 -440.288235 -440.287291 -440.333357  37.280 -1883.643339 -1895.018822 -1906.280726 -1749.053953
77250    gdb_77251               CC1C(OC=N)C1(C)O       2.77151    1.011860    0.928360   1.9125   78.34 -0.2493  0.0196  0.2690  1366.6958  0.167651 -440.265467 -440.255057 -440.254113 -440.301053  37.422 -1862.956877 -1874.199328 -1885.461232 -1728.782902
77251    gdb_77252               CC1C(OC=O)C1(C)C       2.71478    1.009340    0.925550   3.8863   80.81 -0.2689  0.0040  0.2729  1392.3930  0.179107 -424.243791 -424.233222 -424.232277 -424.279552  37.629 -1997.959163 -2009.991021 -2021.845293 -1857.517629
77252    gdb_77253               CC1C(OC=O)C1(C)O       2.78276    1.006920    0.923880   2.7164   73.48 -0.2584  0.0011  0.2595  1344.0325  0.155389 -460.168429 -460.158200 -460.157256 -460.203845  36.446 -1814.335597 -1824.803075 -1835.471983 -1686.792510
77253    gdb_77254               CC1N(CC=O)C1(C)C       2.62201    0.963720    0.875970   3.1195   84.07 -0.2281 -0.0199  0.2082  1460.8639  0.189677 -404.335127 -404.324135 -404.323190 -404.371872  39.059 -2043.002387 -2055.657361 -2068.104629 -1896.440757
77254    gdb_77255               CN1C(CC=O)C1(C)C       2.91764    0.956060    0.899150   2.5883   83.99 -0.2213 -0.0227  0.1986  1430.7514  0.190043 -404.331940 -404.321015 -404.320071 -404.368596  38.841 -2041.002515 -2053.699533 -2066.147429 -1894.385038
77255    gdb_77256                CC1C(C#C)N1CC=O       2.24161    1.156610    0.920030   3.1307   79.31 -0.2369 -0.0219  0.2150  1322.1980  0.143583 -401.888635 -401.878755 -401.877811 -401.924420  35.052 -1763.509878 -1773.308431 -1783.384343 -1643.087763
77256    gdb_77257                CC1C(C#N)N1CC=O       2.30873    1.140570    0.920320   4.8283   74.07 -0.2567 -0.0331  0.2237  1302.5273  0.133234 -417.993538 -417.983993 -417.983049 -418.029228  33.001 -1680.733283 -1689.852872 -1699.335788 -1566.628929
77257    gdb_77258                CC1C(CC=O)C1C#C       2.26343    1.111060    0.883390   2.8770   82.80 -0.2441 -0.0186  0.2256  1368.3937  0.155913 -385.856425 -385.846411 -385.845467 -385.892247  35.770 -1891.901984 -1902.505632 -1913.174540 -1765.125714
77258    gdb_77259                CC1C(CC=O)C1C#N       2.32281    1.107340    0.888200   4.3877   77.47 -0.2563 -0.0293  0.2270  1342.3249  0.145695 -401.963610 -401.953952 -401.953008 -401.999358  33.621 -1810.557365 -1820.495225 -1830.571137 -1690.112033
77259    gdb_77260                CC1C(NC=O)C1C#C       2.65092    1.120790    0.964530   3.1650   80.44 -0.2448  0.0215  0.2663  1277.0088  0.145653 -401.930077 -401.920408 -401.919464 -401.965415  34.799 -1789.515106 -1799.446063 -1809.521975 -1668.812495
77260    gdb_77261                CC1C(NC=O)C1C#N       2.74074    1.157530    1.011200   1.8925   74.26 -0.2639  0.0052  0.2691  1212.3070  0.135280 -418.036609 -418.027247 -418.026303 -418.071912  32.789 -1707.760723 -1716.995146 -1726.478062 -1593.413523
77261    gdb_77262                CC1C(OC=N)C1C#C       2.15551    1.331440    1.032890   3.0426   80.62 -0.2439  0.0182  0.2621  1234.1870  0.144967 -401.895758 -401.886059 -401.885114 -401.930737  34.804 -1767.979625 -1777.891757 -1787.967041 -1647.051738
77262    gdb_77263                CC1C(OC=N)C1C#N       2.20039    1.314580    1.029170   4.9218   75.65 -0.2717  0.0032  0.2749  1217.8448  0.134632 -418.002223 -417.992867 -417.991923 -418.037161  32.709 -1686.183199 -1695.421386 -1704.904302 -1571.606958
77263    gdb_77264                CC1C(OC=O)C1C#C       2.16209    1.351670    1.048010   3.8066   75.71 -0.2552  0.0016  0.2568  1199.0398  0.132763 -421.798663 -421.789175 -421.788231 -421.833359  33.787 -1719.322577 -1728.478561 -1737.961477 -1604.954669
77264    gdb_77265                CC1C(OC=O)C1C#N       2.20794    1.316220    1.033100   5.9581   70.80 -0.2901 -0.0144  0.2757  1192.5320  0.122354 -437.903886 -437.894703 -437.893758 -437.938642  31.749 -1636.746785 -1645.204979 -1654.094271 -1528.793902
77265    gdb_77266                CN1C(CC=O)C1C#C       2.64898    1.045420    0.970680   2.0824   79.39 -0.2324 -0.0276  0.2048  1296.2300  0.143899 -401.885427 -401.875578 -401.874633 -401.921104  34.867 -1761.496829 -1771.314835 -1781.390119 -1641.006944
77266    gdb_77267                CN1C(CC=O)C1C#N       2.68792    1.050010    0.975940   3.4333   74.03 -0.2566 -0.0396  0.2171  1267.6772  0.133586 -417.990927 -417.981419 -417.980475 -418.026558  32.811 -1679.094857 -1688.237663 -1697.720579 -1564.953480
77267    gdb_77268                NC1C(NC=O)C1C#N       2.44897    1.170710    0.973140   5.3958   72.40 -0.2489  0.0103  0.2592  1236.1487  0.124758 -434.081453 -434.072441 -434.071497 -434.116225  32.029 -1587.296566 -1595.861436 -1604.751356 -1478.993532
77268    gdb_77269                NC1C(OC=N)C1C#N       2.22763    1.337930    1.046610   4.4505   72.20 -0.2479 -0.0009  0.2470  1180.4163  0.123766 -434.045467 -434.036294 -434.035350 -434.080158  32.299 -1564.715027 -1573.178868 -1582.068788 -1456.361165
77269    gdb_77270                NC1C(OC=O)C1C#N       2.23747    1.336570    1.048240   5.2738   67.45 -0.2554 -0.0193  0.2361  1157.0378  0.111447 -453.946834 -453.937815 -453.936871 -453.981373  31.371 -1515.092870 -1522.764795 -1531.061719 -1413.381191
77270    gdb_77271                OC1C(CC=O)C1C#C       2.88160    0.981980    0.896290   3.5678   76.17 -0.2423 -0.0196  0.2227  1331.7946  0.132343 -421.780383 -421.770696 -421.769752 -421.815846  34.368 -1707.851712 -1716.882822 -1726.365738 -1593.965104
77271    gdb_77272                OC1C(CC=O)C1C#N       2.36429    1.144860    0.914570   4.7785   70.51 -0.2552 -0.0278  0.2275  1272.0022  0.122024 -437.886028 -437.876722 -437.875778 -437.921315  32.297 -1625.540729 -1633.921739 -1642.811659 -1517.921053
77272    gdb_77273                OC1C(NC=O)C1C#C       2.40871    1.225710    1.011130   3.3401   73.35 -0.2393  0.0177  0.2570  1205.6735  0.122087 -437.852794 -437.843539 -437.842594 -437.887650  33.330 -1604.686095 -1613.099108 -1621.988401 -1496.795963
77273    gdb_77274                OC1C(NC=O)C1C#N       2.45618    1.201290    0.997020   4.2116   68.47 -0.2580  0.0032  0.2611  1197.4926  0.111771 -453.958814 -453.949887 -453.948943 -453.993521  31.362 -1522.610428 -1530.340084 -1538.637008 -1421.004171
77274    gdb_77275                OC1C(OC=N)C1C#C       2.52618    1.216840    1.076540   2.8597   73.50 -0.2507  0.0183  0.2690  1181.0080  0.121441 -437.815731 -437.806484 -437.805540 -437.850190  33.285 -1581.428729 -1589.846762 -1598.736682 -1473.289476
77275    gdb_77276                OC1C(OC=N)C1C#N       2.22456    1.377920    1.065290   5.0747   68.32 -0.2706 -0.0054  0.2652  1146.5355  0.111057 -453.922252 -453.913347 -453.912403 -453.956650  31.280 -1499.667444 -1507.410905 -1515.707829 -1397.867286
77276    gdb_77277                OC1C(OC=O)C1C#C       2.52607    1.230500    1.091320   3.9767   68.68 -0.2653  0.0034  0.2686  1148.0012  0.109284 -457.718693 -457.709704 -457.708760 -457.752774  32.221 -1532.807449 -1540.498827 -1548.795751 -1431.168561
77277    gdb_77278                OC1C(OC=O)C1C#N       2.24084    1.373300    1.066470   5.5898   63.65 -0.2803 -0.0251  0.2551  1123.9268  0.098684 -473.823172 -473.814395 -473.813451 -473.857433  30.403 -1449.764791 -1456.700020 -1464.403948 -1354.616228
77278    gdb_77279                CC1C(C=O)N1CC=O       2.46002    1.114630    0.962800   4.1765   74.97 -0.2442 -0.0468  0.1974  1290.6278  0.143993 -439.066458 -439.056796 -439.055851 -439.102072  33.724 -1738.419558 -1748.354281 -1758.429565 -1617.634116
77279    gdb_77280                CC1C(CC=O)C1C=O       1.88251    1.237670    0.884040   5.0852   77.73 -0.2474 -0.0311  0.2163  1361.7830  0.156261 -423.030731 -423.020836 -423.019892 -423.067043  34.515 -1864.604715 -1875.282409 -1885.951317 -1737.879900
77280    gdb_77281                CC1C(CC=O)N1C=O       2.39075    1.140510    0.914140   4.7172   74.59 -0.2535 -0.0382  0.2154  1310.6648  0.144595 -439.086740 -439.076977 -439.076033 -439.122687  33.498 -1751.146696 -1761.018040 -1771.093952 -1630.570214
77281    gdb_77282                CC1C(NC=O)C1C=O       1.89243    1.516270    1.001950   6.1233   74.47 -0.2435 -0.0181  0.2254  1218.7796  0.145986 -439.103390 -439.093870 -439.092926 -439.138609  33.599 -1761.594721 -1771.618549 -1781.694461 -1640.561412
77282    gdb_77283                CC1C(OC=N)C1C=O       1.99996    1.233450    0.911010   3.2307   76.41 -0.2503 -0.0298  0.2206  1329.2098  0.145131 -439.073073 -439.063377 -439.062433 -439.108772  33.675 -1742.570530 -1752.483917 -1762.559829 -1621.838426
77283    gdb_77284                CC1C(OC=O)C1C=O       2.05229    1.178440    0.888320   4.2080   71.80 -0.2561 -0.0351  0.2210  1330.3405  0.132807 -458.974833 -458.965269 -458.964325 -459.010698  32.732 -1693.194985 -1702.302650 -1711.785566 -1579.304611
77284    gdb_77285                CN1C(CC=O)C1C=O       2.74006    1.024230    0.936000   2.7207   75.60 -0.2436 -0.0495  0.1941  1310.4007  0.144435 -439.063167 -439.053585 -439.052640 -439.098337  33.532 -1736.354426 -1746.339349 -1756.414634 -1615.290370
77285    gdb_77286                OC1C(CC=O)C1C=O       2.95958    0.876850    0.766130   3.2750   71.65 -0.2528 -0.0391  0.2136  1459.7066  0.132658 -458.955533 -458.945947 -458.945002 -458.991521  33.175 -1681.084061 -1690.177921 -1699.660210 -1567.270871
77286    gdb_77287                OC1C(NC=O)C1C=O       2.18061    1.172160    0.894900   4.8301   69.15 -0.2462 -0.0312  0.2150  1292.0035  0.122409 -475.028100 -475.018940 -475.017995 -475.063095  32.234 -1578.016335 -1586.488334 -1595.377627 -1469.957403
77287    gdb_77288                OC1C(OC=N)C1C=O       3.13578    1.120400    0.995940   4.7568   67.78 -0.2435 -0.0191  0.2244  1199.5366  0.122698 -475.002078 -474.993353 -474.992408 -475.036187  31.228 -1561.687296 -1570.432261 -1579.321554 -1453.072391
77288    gdb_77289                OC1C(OC=O)C1C=O       2.58042    1.302480    1.135070   5.4563   63.97 -0.2640 -0.0516  0.2124  1101.0158  0.109659 -494.899567 -494.890882 -494.889938 -494.933476  30.706 -1509.631659 -1517.513172 -1525.810096 -1407.628816
77289    gdb_77290                CC1C(CC1=O)NC=O       3.27324    0.945870    0.814230   3.3326   74.96 -0.2424 -0.0280  0.2143  1401.3969  0.145866 -439.122297 -439.112889 -439.111945 -439.157800  33.375 -1773.459033 -1783.553143 -1793.629055 -1652.603937
77290    gdb_77291                CC1C(CC1=O)OC=N       3.66261    0.875930    0.744590   2.7897   76.11 -0.2472 -0.0293  0.2180  1495.7994  0.145027 -439.091403 -439.081911 -439.080967 -439.127111  33.331 -1754.072770 -1764.114169 -1774.190081 -1633.346314
77291    gdb_77292                CC1C(CC1=O)OC=O       3.71344    0.869570    0.740490   2.0463   71.45 -0.2537 -0.0351  0.2186  1468.8782  0.132813 -458.994475 -458.985187 -458.984242 -459.030128  32.320 -1705.520516 -1714.801374 -1724.283663 -1591.497111
77292    gdb_77293                CC1C(CC=O)CC1=O       3.14271    0.915010    0.780950   1.3760   76.97 -0.2484 -0.0316  0.2168  1454.0841  0.156268 -423.045767 -423.036118 -423.035174 -423.081577  34.050 -1874.039941 -1884.872001 -1895.540909 -1747.000116
77293    gdb_77294                CC1C(CC=O)NC1=O       3.01221    0.983760    0.822190   3.8380   74.17 -0.2518 -0.0363  0.2155  1389.5011  0.145680 -439.118729 -439.109207 -439.108263 -439.154733  33.274 -1771.220081 -1781.242655 -1791.318567 -1650.679367
77294    gdb_77295                CC1C(CC=O)OC1=N       3.31897    0.941100    0.788500   1.4810   74.66 -0.2579 -0.0330  0.2249  1426.8862  0.145782 -439.096901 -439.087594 -439.086649 -439.132240  32.791 -1757.522815 -1767.680303 -1777.755587 -1636.564807
77295    gdb_77296                CC1C(CC=O)OC1=O       3.32694    0.941060    0.788100   3.0553   69.60 -0.2622 -0.0365  0.2257  1406.1037  0.133769 -459.001138 -458.991976 -458.991031 -459.036407  31.770 -1709.701609 -1719.061533 -1728.543822 -1595.437240
77296    gdb_77297                CC1N(CC=O)CC1=O       3.52054    0.879010    0.742650   1.8225   74.59 -0.2465 -0.0366  0.2099  1483.2615  0.143965 -439.082701 -439.073171 -439.072227 -439.118207  33.295 -1748.612187 -1758.629741 -1768.705653 -1627.758974
77297    gdb_77298                CN1C(CC=O)CC1=O       3.21844    1.035670    0.849910   3.5490   74.80 -0.2488 -0.0379  0.2109  1335.0758  0.145658 -439.117852 -439.108335 -439.107391 -439.153514  32.802 -1770.669756 -1780.695467 -1790.771379 -1649.914434
77298    gdb_77299                OC1C(CC1=O)NC=O       3.27756    0.947820    0.831220   3.2278   68.12 -0.2452 -0.0404  0.2049  1353.3543  0.122192 -475.042494 -475.033223 -475.032279 -475.078053  32.242 -1587.048700 -1595.451045 -1604.340965 -1479.343682
77299    gdb_77300                OC1C(CC1=O)OC=N       3.80290    0.941040    0.783420   1.7872   68.51 -0.2592 -0.0452  0.2141  1381.4649  0.121470 -475.012052 -475.002764 -475.001820 -475.047426  32.113 -1567.946071 -1576.337749 -1585.227669 -1460.124964
77300    gdb_77301                OC1C(CC1=O)OC=O       3.94183    0.880000    0.750700   2.4792   64.40 -0.2667 -0.0504  0.2162  1409.7271  0.109146 -494.914476 -494.905397 -494.904452 -494.949657  31.157 -1518.987191 -1526.621465 -1534.917762 -1417.782539
77301    gdb_77302                OC1C(CC=O)CC1=O       2.82277    1.035470    0.896270   2.6907   69.66 -0.2573 -0.0377  0.2196  1302.2393  0.132824 -458.970276 -458.960911 -458.959967 -459.005939  32.645 -1690.335426 -1699.567966 -1709.050882 -1576.318296
77302    gdb_77303                OC1C(CC=O)NC1=O       2.98730    1.144540    0.908630   2.8910   66.02 -0.2518 -0.0357  0.2162  1238.2135  0.122325 -475.045165 -475.036128 -475.035184 -475.079764  31.744 -1588.724776 -1597.273959 -1606.163879 -1480.417350
77303    gdb_77304                OC1C(CC=O)OC1=N       3.40672    0.963190    0.816430   1.7227   67.60 -0.2571 -0.0317  0.2254  1354.4838  0.121957 -475.018984 -475.009793 -475.008849 -475.054396  31.641 -1572.295963 -1580.748509 -1589.638429 -1464.498702
77304    gdb_77305                OC1C(CC=O)OC1=O       3.39852    0.964430    0.812180   2.8373   62.64 -0.2607 -0.0348  0.2259  1337.3203  0.109891 -494.920936 -494.911887 -494.910943 -494.956284  30.645 -1523.040899 -1530.693999 -1538.990923 -1421.941042
77305    gdb_77306                CC1=CCC(C#C)C1O       2.41523    1.448810    1.118020   1.3648   82.78 -0.2388  0.0203  0.2592  1162.7113  0.157971 -385.873876 -385.864691 -385.863747 -385.907642  34.903 -1902.852644 -1913.976496 -1924.645404 -1774.786215
77306    gdb_77307                CC1=CCC(C#N)C1O       2.43725    1.461850    1.121620   3.7959   77.62 -0.2547  0.0042  0.2589  1136.6709  0.147719 -401.981904 -401.973049 -401.972105 -402.015584  32.849 -1822.037015 -1832.478765 -1842.554677 -1700.293994
77307    gdb_77308                CC1C(CC=C1C)C#C       2.84707    1.200910    0.913090   0.8793   91.19 -0.2319  0.0272  0.2591  1331.3379  0.181246 -349.948359 -349.938810 -349.937866 -349.982406  36.470 -2085.924630 -2098.597801 -2110.452702 -1944.919592
77308    gdb_77309                CC1C(CC=C1C)C#N       2.83923    1.207590    0.918140   4.2932   85.78 -0.2467  0.0132  0.2599  1301.9869  0.171063 -366.057540 -366.048348 -366.047404 -366.091468  34.340 -2005.832519 -2017.840531 -2029.102435 -1871.130182
77309    gdb_77310                CN1C(CN=C1N)C#N       2.58386    1.487430    1.129510   4.6613   74.08 -0.2208  0.0155  0.2363  1098.9549  0.137652 -414.214054 -414.205213 -414.204269 -414.247809  32.067 -1658.233948 -1667.794675 -1677.277591 -1542.555174
77310    gdb_77311                CC1=CCC(C=O)C1O       3.02644    1.247000    0.995370   2.6489   77.74 -0.2452 -0.0180  0.2273  1220.3419  0.158129 -423.052697 -423.043502 -423.042558 -423.087104  33.677 -1878.388578 -1889.505528 -1900.174436 -1750.468358
77311    gdb_77312                CC1C(CC=C1C)C=O       2.83418    1.154940    0.884470   2.9588   85.88 -0.2375 -0.0182  0.2193  1350.4886  0.181238 -387.126443 -387.116873 -387.115929 -387.161379  35.210 -2060.998090 -2073.657456 -2085.512356 -1920.294884
77312    gdb_77313                CC1N(CC=C1C)C=O       3.13505    1.179360    0.925670   4.4282   83.07 -0.2331  0.0124  0.2455  1295.7558  0.170507 -403.197649 -403.188331 -403.187387 -403.231890  34.116 -1957.076324 -1969.004643 -1980.266547 -1822.314374
77313    gdb_77314                CC1C(CCC1=O)C#C       2.37226    1.302850    1.163410   2.4369   80.52 -0.2380 -0.0190  0.2190  1174.9597  0.158135 -385.896005 -385.886973 -385.886029 -385.929972  34.072 -1916.738791 -1927.958652 -1938.627560 -1788.798491
77314    gdb_77315                CC1C(CCC1=O)C#N       2.41089    1.303580    1.144280   3.7594   75.43 -0.2537 -0.0336  0.2201  1156.1525  0.147891 -402.003588 -401.994914 -401.993969 -402.037440  31.973 -1835.643920 -1846.199249 -1856.274533 -1714.008831
77315    gdb_77316                CC1C(CNC1=O)C#C       2.93782    1.255440    0.934110   3.1663   78.31 -0.2424  0.0277  0.2701  1232.8723  0.147594 -401.968906 -401.959970 -401.959026 -402.002553  33.411 -1813.880653 -1824.271574 -1834.347486 -1692.116924
77316    gdb_77317                CC1C(CNC1=O)C#N       2.93208    1.262520    0.938000   2.7695   73.18 -0.2592  0.0115  0.2707  1204.7683  0.137316 -418.075527 -418.066947 -418.066003 -418.109012  31.336 -1732.182119 -1741.907253 -1751.390169 -1616.694107
77317    gdb_77318                CC1C(COC1=N)C#C       2.97695    1.270480    0.938360   2.4126   79.39 -0.2620  0.0215  0.2834  1229.3657  0.147403 -401.942525 -401.933736 -401.932792 -401.976022  32.997 -1797.326338 -1807.809503 -1817.885415 -1675.468483
77318    gdb_77319                CC1C(COC1=N)C#N       2.96940    1.277800    0.942000   2.0609   74.18 -0.2779  0.0046  0.2825  1201.5182  0.137095 -418.048484 -418.040045 -418.039101 -418.081830  30.943 -1715.212393 -1725.026006 -1734.508922 -1599.637158
77319    gdb_77320                CC1C(COC1=O)C#C       2.98663    1.266640    0.939630   3.6961   74.09 -0.2650  0.0058  0.2709  1210.3109  0.135212 -421.844504 -421.835837 -421.834892 -421.877974  32.049 -1748.088217 -1757.759386 -1767.241674 -1632.950983
77320    gdb_77321                CC1C(COC1=O)C#N       2.97757    1.273760    0.943520   1.1968   69.05 -0.2859 -0.0107  0.2752  1182.5967  0.124897 -437.949780 -437.941463 -437.940519 -437.983093  30.004 -1665.545683 -1674.547300 -1683.437220 -1556.687304
77321    gdb_77322                CC1C(NCC1=O)C#C       2.39306    1.330130    1.198780   2.4935   77.30 -0.2411 -0.0216  0.2196  1140.6866  0.146884 -401.933710 -401.924796 -401.923852 -401.967500  33.335 -1791.794846 -1802.199573 -1812.275485 -1670.120851
77322    gdb_77323                CC1C(NCC1=O)C#N       2.42318    1.329950    1.187530   3.1728   72.26 -0.2574 -0.0365  0.2209  1120.3552  0.136469 -418.040422 -418.031830 -418.030886 -418.074099  31.368 -1710.153415 -1719.871020 -1729.353936 -1594.785886
77323    gdb_77324                CC1C(OCC1=O)C#C       2.41045    1.339410    1.213850   1.6515   73.62 -0.2446 -0.0292  0.2155  1120.1376  0.134005 -421.810735 -421.801920 -421.800975 -421.844546  32.484 -1726.897865 -1736.476163 -1745.958451 -1611.974612
77324    gdb_77325                CC1C(OCC1=O)C#N       2.44921    1.335270    1.195040   3.2105   68.66 -0.2626 -0.0453  0.2173  1102.8257  0.123587 -437.915724 -437.907226 -437.906281 -437.949459  30.522 -1644.175236 -1653.063274 -1661.952566 -1535.581666
77325    gdb_77326                CN1C(CCC1=O)C#C       2.44272    1.454520    1.117320   3.3483   78.31 -0.2413  0.0262  0.2675  1138.6339  0.147543 -401.963997 -401.955054 -401.954110 -401.997833  32.857 -1810.800211 -1821.186740 -1831.262652 -1689.155082
77326    gdb_77327                CN1C(CCC1=O)C#N       2.46303    1.461260    1.114650   3.5699   73.31 -0.2585  0.0083  0.2668  1115.6064  0.137109 -418.069893 -418.061263 -418.060318 -418.103624  30.902 -1728.646733 -1738.340492 -1747.822781 -1613.313089
77327    gdb_77328                CN1C(CNC1=O)C#C       2.51485    1.491730    1.145770   3.6113   74.56 -0.2408  0.0307  0.2715  1100.2352  0.136578 -418.019270 -418.010519 -418.009574 -418.052734  32.177 -1696.880345 -1706.498175 -1715.980464 -1581.379156
77328    gdb_77329                CN1C(CNC1=O)C#N       2.52536    1.505230    1.150410   4.2767   69.60 -0.2595  0.0106  0.2702  1074.3299  0.126123 -434.124762 -434.116325 -434.115381 -434.158097  30.244 -1614.473353 -1623.399041 -1632.288961 -1505.268589
77329    gdb_77330                CN1C(COC1=N)C#C       2.46724    1.516820    1.177900   3.1679   75.71 -0.2265  0.0261  0.2526  1091.6210  0.135964 -417.988896 -417.980119 -417.979175 -418.022545  32.094 -1677.820387 -1687.421902 -1696.904818 -1562.435287
77330    gdb_77331                CN1C(COC1=N)C#N       2.48879    1.525510    1.176020   3.6882   70.80 -0.2446  0.0058  0.2504  1068.4197  0.125470 -434.093792 -434.085316 -434.084372 -434.127341  30.175 -1595.039399 -1603.940614 -1612.830534 -1485.968922
77331    gdb_77332                CN1C(COC1=O)C#C       2.55170    1.490680    1.143750   4.5628   70.67 -0.2560  0.0191  0.2751  1085.7732  0.124059 -437.896867 -437.888238 -437.887294 -437.930546  30.921 -1632.342299 -1641.148133 -1650.038053 -1523.713589
77332    gdb_77333                CN1C(COC1=O)C#N       2.57577    1.496490    1.139800   4.2411   65.82 -0.2754 -0.0022  0.2732  1063.4912  0.113572 -454.000821 -453.992499 -453.991554 -454.034382  29.009 -1548.970198 -1557.079497 -1565.375794 -1446.644816
77333    gdb_77334                NC1C(CNC1=O)C#N       2.99109    1.267200    0.942940   3.6077   69.77 -0.2466  0.0080  0.2546  1179.8976  0.126462 -434.117367 -434.108799 -434.107855 -434.150927  30.953 -1609.832924 -1618.676408 -1627.566328 -1500.769350
77334    gdb_77335                NC1C(COC1=N)C#N       2.43749    1.341100    1.211700   4.3201   70.25 -0.2624 -0.0018  0.2606  1094.3814  0.126249 -434.086944 -434.078564 -434.077620 -434.120471  30.392 -1590.742218 -1599.703674 -1608.593594 -1481.657936
77335    gdb_77336                NC1C(COC1=O)C#C       3.04754    1.269530    0.944330   2.6521   70.61 -0.2472  0.0009  0.2482  1185.9836  0.124417 -437.885655 -437.877060 -437.876116 -437.919068  31.617 -1625.306668 -1634.133837 -1643.023757 -1516.511040
77336    gdb_77337                NC1C(COC1=O)C#N       3.03486    1.278770    0.948370   1.4920   65.63 -0.2643 -0.0154  0.2489  1157.9024  0.114036 -453.990922 -453.982630 -453.981685 -454.024270  29.644 -1542.758487 -1550.886611 -1559.182907 -1440.299445
77337    gdb_77338                OC1C(CCC1=O)C#C       2.95076    1.276820    0.929740   2.5594   74.67 -0.2554 -0.0355  0.2199  1211.3910  0.134517 -421.822043 -421.813371 -421.812426 -421.855492  32.707 -1733.993737 -1743.661768 -1753.144057 -1618.843326
77338    gdb_77339                OC1C(CCC1=O)C#N       2.95146    1.282320    0.932770   4.2051   69.36 -0.2746 -0.0508  0.2238  1183.8389  0.124244 -437.928795 -437.920470 -437.919526 -437.962096  30.636 -1652.377407 -1661.374003 -1670.263923 -1543.511498
77339    gdb_77340                OC1C(CNC1=O)C#C       3.10184    1.266090    0.942690   3.5085   71.37 -0.2567  0.0152  0.2720  1184.5222  0.124224 -437.891955 -437.883449 -437.882504 -437.925170  31.875 -1629.259975 -1638.142992 -1647.032285 -1520.340100
77340    gdb_77341                OC1C(CNC1=O)C#N       3.09993    1.272570    0.946810   4.2446   66.26 -0.2741 -0.0009  0.2732  1156.3031  0.113895 -453.997907 -453.989746 -453.988802 -454.030968  29.828 -1547.141637 -1555.351965 -1563.648889 -1444.502500
77341    gdb_77342                OC1C(COC1=N)C#C       3.12274    1.281610    0.948940   2.3261   72.45 -0.2674  0.0092  0.2766  1180.7478  0.123922 -437.865626 -437.857226 -437.856282 -437.898732  31.561 -1612.738291 -1621.687824 -1630.577744 -1503.750017
77342    gdb_77343                OC1C(COC1=N)C#N       3.12011    1.288590    0.952730   3.6952   67.28 -0.2922 -0.0072  0.2850  1152.7574  0.113575 -453.970979 -453.962925 -453.961981 -454.003932  29.514 -1530.244075 -1538.521546 -1546.818470 -1427.537167
77343    gdb_77344                OC1C(COC1=O)C#C       3.14469    1.276050    0.949560   2.8534   67.19 -0.2743 -0.0079  0.2663  1162.2761  0.111742 -457.765585 -457.757311 -457.756367 -457.798646  30.602 -1562.232601 -1570.372648 -1578.669572 -1459.953654
77344    gdb_77345                OC1C(COC1=O)C#N       3.13950    1.282680    0.953710   1.8355   62.19 -0.2970 -0.0245  0.2724  1134.4338  0.101360 -473.870114 -473.862171 -473.861227 -473.903040  28.591 -1479.221318 -1486.679890 -1494.383818 -1383.235031
77345    gdb_77346                OC1C(NCC1=O)C#C       3.00346    1.295910    0.945990   2.0334   71.24 -0.2385 -0.0405  0.1980  1179.5652  0.123146 -437.855930 -437.847359 -437.846415 -437.889279  32.050 -1606.653963 -1615.496193 -1624.386113 -1497.818175
77346    gdb_77347                OC1C(NCC1=O)C#N       3.00688    1.300810    0.949000   3.5481   65.97 -0.2592 -0.0566  0.2026  1152.7163  0.112759 -453.960682 -453.952442 -453.951498 -453.993890  30.064 -1523.782615 -1531.943369 -1540.240293 -1421.235721
77347    gdb_77348                OC1C(OCC1=O)C#C       2.52044    1.339660    1.216400   1.1725   66.54 -0.2487 -0.0440  0.2046  1075.8512  0.110417 -457.729548 -457.721018 -457.720073 -457.763355  31.119 -1539.619059 -1547.598464 -1555.894760 -1437.808234
77348    gdb_77349                OC1C(OCC1=O)C#N       2.58162    1.335970    1.186560   2.4026   61.72 -0.2676 -0.0609  0.2066  1060.7167  0.099883 -473.833897 -473.825660 -473.824716 -473.867710  29.212 -1456.494825 -1463.768909 -1471.472837 -1361.065138
77349    gdb_77350                CC1C(CCC1=O)C=O       2.80309    1.195730    0.887410   1.7621   76.72 -0.2457 -0.0302  0.2155  1285.5599  0.157775 -423.077238 -423.068112 -423.067168 -423.111914  33.069 -1893.788277 -1904.948524 -1915.617432 -1766.036857
77350    gdb_77351                CC1C(CNC1=O)C=O       2.92597    1.200290    0.901160   2.5715   73.49 -0.2475 -0.0355  0.2120  1253.6495  0.147508 -439.146008 -439.137040 -439.136096 -439.180461  32.221 -1788.337899 -1798.708113 -1808.784025 -1666.823919
77351    gdb_77352                CC1C(COC1=N)C=O       2.58760    1.218240    1.056450   2.1519   73.82 -0.2600 -0.0343  0.2257  1201.2460  0.147234 -439.116491 -439.107568 -439.106624 -439.151200  31.823 -1769.815716 -1780.214168 -1790.290080 -1648.462378
77352    gdb_77353                CC1C(COC1=O)C=O       2.97282    1.204810    0.904710   1.7749   69.35 -0.2675 -0.0451  0.2224  1233.6690  0.135102 -459.021195 -459.012509 -459.011565 -459.055400  30.874 -1722.287557 -1731.946175 -1741.429091 -1607.355518
77353    gdb_77354                CC1C(NCC1=O)C=O       2.71804    1.292980    0.962770   1.4101   73.08 -0.2308 -0.0378  0.1930  1210.6909  0.146745 -439.115048 -439.106136 -439.105192 -439.149245  32.204 -1768.910220 -1779.315575 -1789.391487 -1647.235598
77354    gdb_77355                CC1C(OCC1=O)C=O       2.29493    1.357690    1.173090   2.1375   68.27 -0.2512 -0.0461  0.2051  1128.1282  0.133721 -458.990264 -458.981392 -458.980448 -459.024928  31.389 -1702.878076 -1712.419978 -1721.902894 -1588.234064
77355    gdb_77356                CC1N(CCC1=O)C=O       2.99842    1.229860    0.957720   1.3908   73.71 -0.2491 -0.0384  0.2107  1217.1963  0.147277 -439.144074 -439.135227 -439.134282 -439.178466  31.847 -1787.124297 -1797.570439 -1807.645724 -1665.572038
77356    gdb_77357                CN1C(CCC1=O)C=O       2.27249    1.580590    1.194450   4.5367   73.27 -0.2385 -0.0380  0.2005  1093.4401  0.147465 -439.143037 -439.134172 -439.133228 -439.177160  31.625 -1786.473570 -1796.908417 -1806.984329 -1664.752512
77357    gdb_77358                CN1C(CNC1=O)C=O       2.76664    1.336600    1.012630   2.3109   69.90 -0.2364 -0.0414  0.1951  1159.0239  0.136114 -455.197970 -455.188981 -455.188037 -455.232725  31.315 -1672.340350 -1681.808206 -1691.291122 -1557.393252
77358    gdb_77359                CN1C(COC1=N)C=O       3.11038    1.261240    0.939990   1.0240   71.52 -0.2364 -0.0474  0.1890  1200.6581  0.135663 -455.168243 -455.159383 -455.158439 -455.202587  31.118 -1653.686390 -1663.235195 -1672.718111 -1538.481386
77359    gdb_77360                CN1C(COC1=O)C=O       3.09007    1.265860    0.944090   2.0544   66.42 -0.2600 -0.0530  0.2071  1179.1176  0.123813 -475.075709 -475.067039 -475.066094 -475.109954  29.940 -1607.891411 -1616.670889 -1625.560182 -1499.361847
77360    gdb_77361                OC1C(CCC1=O)C=O       2.87904    1.266690    0.930880   1.7091   69.25 -0.2560 -0.0390  0.2170  1203.1818  0.134564 -459.001320 -458.992630 -458.991685 -459.035452  31.414 -1709.815815 -1719.471924 -1728.954212 -1594.837969
77361    gdb_77362                OC1C(CNC1=O)C=O       3.01277    1.252520    0.940890   2.0426   65.89 -0.2574 -0.0354  0.2220  1180.1187  0.124336 -475.071273 -475.062787 -475.061843 -475.105061  30.559 -1605.107781 -1614.002721 -1622.892641 -1496.291445
77362    gdb_77363                OC1C(COC1=N)C=O       3.01553    1.277520    0.950460   1.4058   66.64 -0.2681 -0.0391  0.2290  1173.5211  0.123914 -475.044302 -475.035873 -475.034929 -475.078110  30.313 -1588.183236 -1597.113944 -1606.003864 -1479.379450
77363    gdb_77364                OC1C(COC1=O)C=O       3.02289    1.274900    0.953390   1.5437   61.76 -0.2729 -0.0456  0.2273  1153.5827  0.111731 -494.944069 -494.935765 -494.934821 -494.977850  29.366 -1537.557065 -1545.677659 -1553.974583 -1435.473901
77364    gdb_77365                OC1C(NCC1=O)C=O       2.90440    1.311170    0.967650   0.6404   66.27 -0.2420 -0.0451  0.1970  1156.9289  0.123391 -475.038492 -475.030046 -475.029102 -475.072036  30.664 -1584.537409 -1593.457449 -1602.347369 -1475.567961
77365    gdb_77366                OC1C(OCC1=O)C=O       2.49764    1.367390    1.110190   1.5038   61.56 -0.2580 -0.0513  0.2067  1097.2993  0.109977 -494.908910 -494.900245 -494.899300 -494.944193  30.113 -1515.494476 -1523.388539 -1531.684836 -1414.353830
77366    gdb_77367            CC12C3CC(C)(C13)C2O       2.45135    1.619510    1.332920   1.5525   82.20 -0.2449  0.0780  0.3229  1086.9099  0.181569 -387.054693 -387.045811 -387.044866 -387.087376  35.089 -2015.974319 -2029.065412 -2040.919684 -1873.857336
77367    gdb_77368            CC12C3CC(C)(C1O)N23       2.43360    1.670410    1.377390   1.6295   78.91 -0.2401  0.0656  0.3056  1055.7891  0.169902 -403.107034 -403.098182 -403.097238 -403.139776  34.278 -1900.214596 -1912.435334 -1923.697238 -1764.512010
77368    gdb_77369            CC12C3CC(O)(C13)C2O       2.51165    1.653700    1.354180   1.3979   75.20 -0.2426  0.0735  0.3161  1031.8923  0.158227 -422.980717 -422.972246 -422.971302 -423.012957  33.705 -1833.220480 -1844.791746 -1855.460654 -1703.940449
77369    gdb_77370              CC12C3N1CC3(C)C2O       2.53248    1.651790    1.342110   2.9262   78.85 -0.2291  0.0657  0.2948  1060.5864  0.169849 -403.093104 -403.084324 -403.083380 -403.125736  34.210 -1891.473396 -1903.739314 -1915.001218 -1755.701784
77370    gdb_77371              CC12C3N1CC3(O)C2O       2.57218    1.684560    1.359160   2.0758   71.47 -0.2329  0.0647  0.2976  1007.3750  0.146526 -439.019642 -439.011297 -439.010353 -439.051829  32.805 -1709.042097 -1719.803249 -1729.879161 -1586.106181
77371    gdb_77372            CC12C3OC(C)(C13)C2O       2.64452    1.650680    1.359050   2.0634   74.66 -0.2311  0.0817  0.3128  1034.7648  0.157747 -422.976106 -422.967646 -422.966702 -423.008494  33.221 -1830.327036 -1841.905205 -1852.574113 -1701.139876
77372    gdb_77373              CC12CC3C1C3(O)C2O       2.48029    1.648060    1.357720   1.3127   74.97 -0.2404  0.0700  0.3105  1032.6563  0.158016 -422.975256 -422.966737 -422.965793 -423.007515  33.867 -1829.793654 -1841.334799 -1852.003707 -1700.525545
77373    gdb_77374              CC12OC3C1C3(O)C2O       2.65169    1.676220    1.378060   1.0475   66.88 -0.2225  0.0718  0.2943   982.7542  0.134151 -458.895805 -458.887695 -458.886751 -458.927821  32.021 -1643.604203 -1653.624267 -1663.107183 -1527.298548
77374    gdb_77375            CC1C2(C)C3CC1(C)C23       2.37372    1.612400    1.314070   0.2610   89.56 -0.2357  0.0909  0.3266  1134.8070  0.204921 -351.124309 -351.115168 -351.114224 -351.157193  36.366 -2195.992218 -2210.698519 -2223.739411 -2040.886426
77375    gdb_77376            CC1C2(C)C3CC1(C)N23       2.34303    1.663850    1.352070   1.6464   85.66 -0.2339  0.0848  0.3187  1105.1737  0.193451 -367.179618 -367.170554 -367.169610 -367.212526  35.470 -2082.094942 -2095.960381 -2108.408277 -1933.381584
77376    gdb_77377            CC1C2(C)C3CC1(O)C23       2.38870    1.639650    1.329270   1.1427   82.02 -0.2327  0.0728  0.3055  1084.4715  0.181117 -387.049306 -387.040302 -387.039358 -387.082190  35.345 -2012.593928 -2025.608465 -2037.463365 -1870.603074
77377    gdb_77378              CC1C2(C)C3N2CC13C       2.42548    1.642720    1.315210   1.7923   85.71 -0.2271  0.0833  0.3104  1111.3244  0.193253 -367.164405 -367.155346 -367.154402 -367.197305  35.514 -2072.548648 -2086.417224 -2098.865120 -1923.830270
77378    gdb_77379              CC1C2(C)C3N2CC13O       2.43655    1.672220    1.332650   2.1581   78.28 -0.2236  0.0629  0.2865  1060.2636  0.169286 -403.088832 -403.079829 -403.078884 -403.121957  34.547 -1888.792677 -1900.918661 -1912.179938 -1753.330427
77379    gdb_77380            CC1C2(C)C3OC1(C)C23       2.52715    1.646630    1.328890   1.6492   82.01 -0.2213  0.0879  0.3092  1086.1052  0.180515 -387.044052 -387.035068 -387.034124 -387.076880  35.101 -2009.296996 -2022.324083 -2034.178983 -1867.271001
77380    gdb_77381            CC1C2(O)C3CC1(C)C23       2.38270    1.638380    1.330020   1.1137   81.90 -0.2358  0.0761  0.3120  1083.3791  0.181350 -387.046000 -387.037172 -387.036228 -387.078585  35.203 -2010.519383 -2023.644361 -2035.499261 -1868.340904
77381    gdb_77382            CC1C2(O)C3CC1(O)C23       2.39822    1.666290    1.346060   2.3362   74.46 -0.2401  0.0638  0.3039  1033.4230  0.157540 -422.970432 -422.961771 -422.960827 -423.002951  34.172 -1826.766550 -1838.218590 -1848.887498 -1697.661594
77382    gdb_77383            CC1C2(O)C3OC1(C)C23       2.53258    1.673550    1.345510   0.5541   74.28 -0.2164  0.0706  0.2870  1034.6324  0.156957 -422.964785 -422.956129 -422.955185 -422.997294  33.911 -1823.223007 -1834.678184 -1845.347092 -1694.111775
77383    gdb_77384            OC1C2(O)C3CC1(O)C23       2.52285    1.679600    1.373390   1.5125   67.58 -0.2431  0.0684  0.3115   980.4759  0.134624 -458.901698 -458.893582 -458.892638 -458.933558  32.524 -1647.302114 -1657.318412 -1666.801328 -1530.898567
77384    gdb_77385            CC12C(O)C3(C)C1CC23       2.17101    1.931080    1.235230   1.3971   82.97 -0.2456  0.0723  0.3180  1091.4544  0.181292 -387.028253 -387.019382 -387.018438 -387.060945  34.905 -1999.382981 -2012.480976 -2024.335876 -1857.271645
77385    gdb_77386            CC12C(O)C3(C)C1CN23       2.23081    1.980770    1.272320   1.3819   79.74 -0.2258  0.0659  0.2917  1056.4600  0.169331 -403.061600 -403.052761 -403.051817 -403.094305  34.298 -1871.704352 -1883.933248 -1895.195152 -1735.978548
77386    gdb_77387            CC12C(O)C3(C)C1OC23       2.22670    1.945510    1.242000   2.4709   75.52 -0.2262  0.0696  0.2958  1054.2544  0.156887 -422.941343 -422.932610 -422.931666 -422.974019  33.682 -1808.512941 -1819.919800 -1830.588708 -1679.506503
77387    gdb_77388            CC12C(O)C3(O)C1CC23       2.18183    1.981670    1.252540   2.6023   75.38 -0.2469  0.0628  0.3097  1040.0175  0.157658 -422.952999 -422.944377 -422.943433 -422.985472  33.777 -1815.827186 -1827.303698 -1837.972606 -1686.693364
77388    gdb_77389            CC12C(O)C3(O)C1NC23       2.19669    1.984680    1.251690   1.1957   71.45 -0.2212  0.0562  0.2775  1021.8269  0.146543 -438.987365 -438.978893 -438.977949 -439.019774  32.923 -1688.787989 -1699.469447 -1709.545359 -1565.991380
77389    gdb_77390            CC12C(O)C3(O)C1OC23       2.24156    1.995880    1.261690   1.1152   67.76 -0.2330  0.0674  0.3003  1001.3015  0.133586 -458.867167 -458.858843 -458.857899 -458.899455  32.260 -1625.633601 -1635.519377 -1645.002293 -1509.498627
77390    gdb_77391              CC1C2(C)C3CC2C13C       2.12691    1.922030    1.224210   0.1554   90.44 -0.2706  0.0897  0.3602  1138.8990  0.204588 -351.101702 -351.092576 -351.091632 -351.134562  36.196 -2181.806122 -2196.521836 -2209.562728 -2026.685270
77391    gdb_77392              CC1C2(C)C3CC2C13O       2.13615    1.967260    1.241620   1.4710   82.78 -0.2490  0.0717  0.3207  1087.7842  0.181202 -387.028078 -387.019241 -387.018297 -387.060688  34.955 -1999.273167 -2012.392498 -2024.247398 -1857.110375
77392    gdb_77393              CC1C2(C)C3CN2C13C       2.16390    1.970490    1.255170   1.6177   86.81 -0.2220  0.0848  0.3068  1106.1430  0.192847 -367.137449 -367.128404 -367.127460 -367.170280  35.511 -2055.633515 -2069.510877 -2081.958773 -1906.871839
77393    gdb_77394              CC1C2(C)C3NC2C13O       2.15709    1.981500    1.242460   1.7044   78.92 -0.2267  0.0778  0.3044  1067.4685  0.169995 -403.064342 -403.055725 -403.054781 -403.096798  34.042 -1873.424982 -1885.793184 -1897.055088 -1737.542928
77394    gdb_77395              CC1C2(C)C3OC2C13C       2.15448    1.934440    1.222260   1.9417   82.57 -0.2255  0.0826  0.3081  1105.3669  0.180328 -387.015876 -387.006906 -387.005961 -387.048716  34.951 -1991.616302 -2004.652174 -2016.506447 -1849.597838
77395    gdb_77396              CC1C2(C)C3OC2C13O       2.16417    1.976810    1.239250   2.9606   74.97 -0.2252  0.0633  0.2884  1054.7637  0.156674 -422.939271 -422.930523 -422.929579 -422.971964  33.803 -1807.212742 -1818.610188 -1829.279096 -1678.216972
77396    gdb_77397              CC1C2(O)C3CC2C13O       2.14528    2.011780    1.258120   2.6078   75.18 -0.2423  0.0570  0.2993  1038.2277  0.157685 -422.951187 -422.942610 -422.941666 -422.983586  33.781 -1814.690140 -1826.194890 -1836.863798 -1685.509882
77397    gdb_77398              CC1C2(O)C3NC2C13O       2.16695    2.025410    1.258850   1.7161   71.30 -0.2234  0.0588  0.2822  1017.8169  0.146559 -438.987264 -438.978933 -438.977989 -439.019483  32.813 -1688.724610 -1699.494547 -1709.570459 -1565.808775
77398    gdb_77399              CC1C2(O)C3OC2C13O       2.16995    2.021390    1.255420   4.0606   67.42 -0.2223  0.0477  0.2700  1005.8534  0.133024 -458.859381 -458.850870 -458.849925 -458.891889  32.672 -1620.747815 -1630.516248 -1639.998537 -1504.750894
77399    gdb_77400              CN1C2(C)C3CC2C13C       2.22466    1.984680    1.277920   0.9441   86.96 -0.2048  0.0887  0.2935  1089.8884  0.192640 -367.132765 -367.123776 -367.122832 -367.165451  35.542 -2052.694263 -2066.606765 -2079.054661 -1903.841598
77400    gdb_77401              CN1C2(C)C3NC2C13C       2.24338    1.989760    1.276170   1.3446   83.20 -0.2088  0.0818  0.2905  1071.7853  0.181263 -383.166467 -383.157599 -383.156655 -383.199098  34.787 -1925.238400 -1938.337650 -1950.192550 -1782.728596
77401    gdb_77402              CN1C2(C)C3OC2C13C       2.25269    1.993470    1.273680   1.4249   79.21 -0.2172  0.0748  0.2920  1057.5985  0.168197 -403.044123 -403.035291 -403.034346 -403.076780  34.317 -1860.737377 -1872.970665 -1884.231942 -1724.981453
77402    gdb_77403              OC1C2(O)C3CC2C13O       2.19675    2.027050    1.271500   2.0499   67.74 -0.2421  0.0526  0.2947   989.1485  0.134128 -458.876092 -458.867753 -458.866809 -458.908316  32.587 -1631.234118 -1641.110483 -1650.593399 -1515.058985
77403    gdb_77404              OC1C2(O)C3NC2C13O       2.24294    2.038320    1.281290   0.8104   64.01 -0.2260  0.0576  0.2836   965.7067  0.123229 -474.913142 -474.905121 -474.904177 -474.945104  31.427 -1505.879155 -1515.065887 -1523.955807 -1395.916988
77404    gdb_77405              OC1C2(O)C3OC2C13O       2.25287    2.041500    1.279770   2.1019   60.21 -0.2317  0.0542  0.2859   951.5978  0.110037 -494.788153 -494.780150 -494.779205 -494.820149  31.017 -1439.718372 -1448.027846 -1456.324142 -1336.515104
77405    gdb_77406              CC12C3CC3C1(C)C2O       2.46056    1.583770    1.329100   1.2616   82.73 -0.2338  0.0733  0.3071  1083.9131  0.181348 -387.050468 -387.041366 -387.040422 -387.083396  35.593 -2013.323093 -2026.276134 -2038.131034 -1871.359850
77406    gdb_77407              CC12C3NC3C1(C)C2O       2.45233    1.582370    1.334660   0.8580   79.27 -0.2288  0.0586  0.2875  1065.6016  0.169253 -403.084585 -403.075115 -403.074171 -403.118971  35.200 -1886.127647 -1897.960584 -1909.222488 -1751.456685
77407    gdb_77408              CC12C3OC3C1(C)C2O       2.45581    1.583930    1.336530   0.8044   74.89 -0.2487  0.0521  0.3008  1048.2439  0.156481 -422.966709 -422.957378 -422.956433 -423.000603  34.514 -1824.430334 -1835.461942 -1846.130223 -1696.188202
77408    gdb_77409              CC12C3CC3C1(O)C2O       2.57129    1.607590    1.347590   2.0411   75.46 -0.2302  0.0605  0.2907  1033.7195  0.158288 -422.974263 -422.965681 -422.964737 -423.006711  33.867 -1829.170537 -1840.672150 -1851.341058 -1700.021027
77409    gdb_77410            CC12C(O)C1(O)C1CN21       2.56092    1.666190    1.356120   2.5270   72.08 -0.2305  0.0506  0.2811  1007.3121  0.146385 -439.009288 -439.000811 -438.999867 -439.041654  33.120 -1702.544869 -1713.223189 -1723.299101 -1579.721277
77410    gdb_77411              CC12C3NC3C1(O)C2O       2.59277    1.625550    1.350900   2.0287   71.70 -0.2286  0.0626  0.2912  1010.9446  0.146921 -439.013082 -439.004637 -439.003693 -439.045467  33.069 -1704.925638 -1715.624039 -1725.699951 -1582.113969
77411    gdb_77412              CC12C3OC3C1(O)C2O       2.59943    1.625920    1.351210   0.5131   67.36 -0.2405  0.0542  0.2947   994.0094  0.134016 -458.893847 -458.885471 -458.884527 -458.926222  32.426 -1642.375541 -1652.228687 -1661.711603 -1526.295161
77412    gdb_77413              CC12C3CN3C1(C)C2O       2.45479    1.642270    1.340580   0.6911   79.12 -0.2222  0.0682  0.2904  1056.7636  0.169560 -403.087121 -403.078134 -403.077190 -403.119970  34.800 -1887.719009 -1899.855034 -1911.116938 -1752.083567
77413    gdb_77414              CC1C2(C)C3CC3C12C       1.81199    1.621600    1.546770   0.2810   89.90 -0.1955  0.0869  0.2824  1139.0531  0.204333 -351.089945 -351.080367 -351.079423 -351.123445  37.349 -2174.428499 -2188.860579 -2201.901471 -2019.709253
77414    gdb_77415              CC1C2(C)C3CC3C12O       1.83381    1.653050    1.554350   1.0458   82.56 -0.2008  0.0806  0.2814  1092.3916  0.180608 -387.012809 -387.003498 -387.002554 -387.046081  36.234 -1989.691732 -2002.513623 -2014.368523 -1847.944352
77415    gdb_77416              CC1C2(C)C3CN3C12C       1.79518    1.675320    1.577610   1.5476   86.67 -0.2101  0.0745  0.2845  1112.2255  0.192625 -367.131243 -367.121806 -367.120862 -367.164632  36.468 -2051.739194 -2065.370572 -2077.818468 -1903.327668
77416    gdb_77417              CC1C2(C)C3NC3C12C       1.87105    1.620980    1.583460   1.6877   86.53 -0.1970  0.0806  0.2776  1108.4483  0.192313 -367.131432 -367.121835 -367.120891 -367.165187  36.734 -2051.857794 -2065.388770 -2077.836666 -1903.675936
77417    gdb_77418              CC1C2(C)C3NC3C12O       1.89083    1.651500    1.592970   0.9535   79.14 -0.2028  0.0735  0.2762  1061.9839  0.168725 -403.053894 -403.044557 -403.043613 -403.087650  35.542 -1866.868768 -1878.785164 -1890.047068 -1731.802476
77418    gdb_77419              CC1C2(C)C3OC3C12C       1.91209    1.618250    1.608240   1.9174   82.26 -0.2167  0.0650  0.2817  1084.3086  0.179651 -387.017916 -387.008363 -387.007419 -387.051910  35.961 -1992.896420 -2005.566455 -2017.421355 -1851.602101
77419    gdb_77420              CC1C2(C)C3OC3C12O       1.93583    1.650060    1.615250   0.9439   74.90 -0.2222  0.0607  0.2829  1037.7096  0.155999 -422.939653 -422.930392 -422.929448 -422.973512  34.779 -1807.452451 -1818.527985 -1829.196893 -1679.188356
77420    gdb_77421              CC1C2(O)C3CN3C12C       1.81213    1.703360    1.591660   2.5396   79.39 -0.2143  0.0690  0.2833  1065.8019  0.169000 -403.053016 -403.043869 -403.042925 -403.086148  35.308 -1866.317815 -1878.353438 -1889.615342 -1730.859957
77421    gdb_77422              CC1C2(O)C3CC3C12O       1.83324    1.674510    1.578810   2.2768   75.28 -0.2066  0.0730  0.2796  1047.7469  0.156680 -422.932602 -422.923503 -422.922559 -422.965731  35.214 -1803.027885 -1814.205075 -1824.873983 -1674.305709
77422    gdb_77423              CC1C2(O)C3NC3C12O       1.81462    1.688160    1.615670   1.2623   72.19 -0.1988  0.0654  0.2641  1026.1275  0.144788 -438.973127 -438.963961 -438.963016 -439.006715  34.564 -1679.853516 -1690.099483 -1700.174767 -1557.796740
77423    gdb_77424              CC1C2(O)C3OC3C12O       1.87657    1.691720    1.625050   1.7320   67.80 -0.2199  0.0536  0.2736  1000.3874  0.132449 -458.859530 -458.850658 -458.849714 -458.892583  33.635 -1620.841314 -1630.383216 -1639.866132 -1505.186386
77424    gdb_77425              CN1C2(C)C3CC3C12C       1.86157    1.631410    1.624990   0.6937   87.09 -0.2033  0.0787  0.2820  1102.4561  0.192035 -367.127916 -367.118486 -367.117542 -367.161132  36.802 -2049.651472 -2063.287243 -2075.735139 -1901.131387
77425    gdb_77426              CN1C2(C)C3NC3C12C       1.90569    1.667610    1.640980   2.0325   83.67 -0.1959  0.0732  0.2691  1072.1038  0.180126 -383.169075 -383.159672 -383.158727 -383.202396  36.157 -1926.874944 -1939.638477 -1951.492749 -1784.798121
77426    gdb_77427              CN1C2(C)C3OC3C12C       1.93990    1.693600    1.642520   1.6168   79.49 -0.2110  0.0573  0.2683  1048.5293  0.167532 -403.054730 -403.045424 -403.044480 -403.088031  35.338 -1867.393365 -1879.329214 -1890.591118 -1732.041557
77427    gdb_77428              OC1C2(O)C3CC3C12O       1.84748    1.668360    1.659610   0.5117   68.16 -0.2016  0.0651  0.2668   995.2258  0.133270 -458.863779 -458.855090 -458.854146 -458.896380  33.801 -1623.507600 -1633.164336 -1642.647252 -1507.569037
77428    gdb_77429              OC1C2(O)C3NC3C12O       1.92434    1.688220    1.673940   1.9782   64.21 -0.2188  0.0574  0.2762   963.0089  0.122307 -474.907934 -474.899714 -474.898770 -474.940122  32.217 -1502.611089 -1511.672946 -1520.562866 -1392.790738
77429    gdb_77430              OC1C2(O)C3OC3C12O       1.94619    1.699620    1.682130   0.4141   60.05 -0.2339  0.0420  0.2759   943.2977  0.109592 -494.789260 -494.781090 -494.780146 -494.821406  31.704 -1440.413024 -1448.617704 -1456.914628 -1337.303883
77430    gdb_77431             CC12C(O)C1(O)CC2=O       2.45690    1.498020    1.208770   3.7604   70.35 -0.2401 -0.0127  0.2273  1069.7242  0.133330 -458.945552 -458.936553 -458.935609 -458.978860  33.764 -1674.820893 -1684.283102 -1693.766018 -1559.325980
77431    gdb_77432             CC12CC(=O)C1(C)C2O       2.34325    1.494400    1.201550   4.0009   77.34 -0.2363 -0.0062  0.2301  1117.8546  0.156457 -423.023932 -423.014329 -423.013385 -423.057957  35.460 -1860.338282 -1871.199208 -1881.868116 -1732.178354
77432    gdb_77433             CC12CC(=O)C1(O)C2O       2.42939    1.546980    1.203090   1.7807   70.82 -0.2395 -0.0134  0.2260  1067.5396  0.132890 -458.948837 -458.939486 -458.938541 -458.982816  34.148 -1676.882261 -1686.123586 -1695.605874 -1561.808405
77433    gdb_77434             CC12NC(=N)C1(O)C2N       2.40791    1.539740    1.202300   2.2627   75.89 -0.2172  0.0173  0.2345  1094.0633  0.146589 -435.215450 -435.205916 -435.204972 -435.249332  35.390 -1671.038269 -1681.052685 -1691.128597 -1548.805791
77434    gdb_77435             CC12NC(=N)C1(O)C2O       2.44534    1.567400    1.205130   2.7845   71.50 -0.2211  0.0101  0.2313  1067.3129  0.133863 -455.096286 -455.087026 -455.086082 -455.129826  34.489 -1608.532725 -1617.830526 -1627.313442 -1492.823203
77435    gdb_77436             CC12NC(=O)C1(C)C2O       2.34740    1.501460    1.234010   4.4554   73.48 -0.2325  0.0147  0.2472  1092.2598  0.145653 -439.084833 -439.075516 -439.074571 -439.118342  34.598 -1749.950036 -1760.101249 -1770.176534 -1627.843687
77436    gdb_77437             CC12NC(=O)C1(N)C2O       2.41379    1.524910    1.237280   2.1545   69.91 -0.2273  0.0103  0.2376  1061.8250  0.135573 -455.133711 -455.124975 -455.124031 -455.166550  33.328 -1632.017250 -1641.643865 -1651.126781 -1515.867844
77437    gdb_77438             CC12NC(=O)C1(O)C2O       2.43875    1.529870    1.240970   1.8179   66.50 -0.2369  0.0034  0.2402  1044.4341  0.122350 -475.005535 -474.996742 -474.995798 -475.038497  32.947 -1563.856594 -1572.558889 -1581.448809 -1454.521936
77438    gdb_77439             CC12OC(=N)C1(C)C2O       2.35502    1.538470    1.230580   3.3648   74.57 -0.2436  0.0238  0.2674  1092.2536  0.145237 -439.063095 -439.053777 -439.052833 -439.096652  34.566 -1736.309245 -1746.459831 -1756.535743 -1614.233017
77439    gdb_77440             CC12OC(=N)C1(N)C2O       2.41912    1.564950    1.234190   1.9875   71.12 -0.2401  0.0189  0.2590  1061.8563  0.135100 -455.111389 -455.102639 -455.101695 -455.144261  33.368 -1618.009994 -1627.627824 -1637.110740 -1501.881296
77440    gdb_77441             CC12OC(=N)C1(O)C2O       2.44079    1.573540    1.237820   0.8805   67.68 -0.2500  0.0126  0.2626  1044.0283  0.121728 -474.983107 -474.974208 -474.973264 -475.016252  33.091 -1549.782823 -1558.418602 -1567.308522 -1440.562999
77441    gdb_77442             CC12OC(=O)C1(C)C2O       2.35564    1.536870    1.235790   4.4914   69.24 -0.2559  0.0064  0.2623  1072.3104  0.133185 -458.967101 -458.957892 -458.956948 -459.000677  33.563 -1688.343085 -1697.673516 -1707.156432 -1573.016343
77442    gdb_77443             CC12OC(=O)C1(N)C2N       2.38535    1.522920    1.240050   3.9351   70.28 -0.2330  0.0103  0.2434  1070.0736  0.135332 -455.134552 -455.125419 -455.124475 -455.167953  33.918 -1632.544985 -1641.922479 -1651.405395 -1516.748239
77443    gdb_77444             CC12OC(=O)C1(N)C2O       2.42192    1.558980    1.240010   3.4464   65.79 -0.2488  0.0012  0.2500  1042.1083  0.123015 -475.014851 -475.006231 -475.005287 -475.047701  32.382 -1569.702468 -1578.513322 -1587.403242 -1460.297529
77444    gdb_77445             CC12OC(=O)C1(O)C2O       2.44538    1.561740    1.243910   2.9407   62.41 -0.2593 -0.0053  0.2539  1025.1532  0.109792 -494.885607 -494.876921 -494.875977 -494.918603  31.979 -1500.871634 -1508.752519 -1517.049443 -1398.295875
77445    gdb_77446             CC1C2(C)CC(=O)C12C       1.87505    1.494420    1.419700   3.3980   84.40 -0.2323 -0.0024  0.2299  1149.8922  0.180110 -387.101829 -387.091970 -387.091025 -387.136043  36.677 -2045.552583 -2058.030600 -2069.884872 -1904.396316
77446    gdb_77447             CC1C2(C)CC(=O)C12O       1.90429    1.514410    1.427540   3.6693   77.31 -0.2312 -0.0079  0.2233  1105.9572  0.156497 -423.021959 -423.012412 -423.011468 -423.055806  35.496 -1859.100207 -1869.996273 -1880.665181 -1730.828582
77447    gdb_77448             CC1C2(C)NC(=N)C12O       1.93091    1.531770    1.456690   2.5828   78.87 -0.2295  0.0147  0.2442  1096.8782  0.157930 -419.180225 -419.170839 -419.169895 -419.213793  35.366 -1797.538436 -1808.534904 -1819.203812 -1668.731546
77448    gdb_77449             CC1C2(C)NC(=O)C12C       1.89869    1.544000    1.443710   3.8006   80.33 -0.2353  0.0143  0.2496  1118.3202  0.169204 -403.162544 -403.152920 -403.151976 -403.196371  35.829 -1935.047621 -1946.783922 -1958.045826 -1800.025882
77449    gdb_77450             CC1C2(C)NC(=O)C12O       1.92930    1.563080    1.450500   3.7899   73.16 -0.2324  0.0071  0.2395  1074.6275  0.145536 -439.081567 -439.072226 -439.071282 -439.115097  34.680 -1747.900592 -1758.036745 -1768.112657 -1625.807421
77450    gdb_77451             CC1C2(C)OC(=N)C12C       1.87179    1.550880    1.486110   2.8926   81.62 -0.2504  0.0259  0.2762  1117.4873  0.168862 -403.142722 -403.133097 -403.132152 -403.176594  35.781 -1922.609137 -1934.344811 -1945.606087 -1787.615636
77451    gdb_77452             CC1C2(C)OC(=N)C12N       1.89278    1.558230    1.498190   1.8458   78.16 -0.2344  0.0227  0.2571  1091.3984  0.158200 -419.187862 -419.178467 -419.177523 -419.221432  35.279 -1802.330722 -1813.321542 -1823.990450 -1673.525087
77452    gdb_77453             CC1C2(C)OC(=N)C12O       1.90430    1.572740    1.491820   2.5928   74.57 -0.2526  0.0191  0.2717  1073.2025  0.145166 -439.061502 -439.052181 -439.051237 -439.095033  34.623 -1735.309624 -1745.458327 -1755.534239 -1613.217080
77453    gdb_77454             CC1C2(C)OC(=O)C12C       1.86946    1.561030    1.490490   4.3616   76.32 -0.2617  0.0081  0.2698  1098.1710  0.156884 -423.046332 -423.036877 -423.035932 -423.080114  34.733 -1874.394483 -1885.348280 -1896.016561 -1746.082071
77454    gdb_77455             CC1C2(C)OC(=O)C12N       1.88914    1.568540    1.502500   3.4926   72.84 -0.2388  0.0050  0.2438  1072.0620  0.146182 -439.091185 -439.081968 -439.081024 -439.124639  34.271 -1753.935973 -1764.149937 -1774.225849 -1631.795111
77455    gdb_77456             CC1C2(C)OC(=O)C12O       1.89995    1.580600    1.496930   4.2513   69.29 -0.2575  0.0007  0.2582  1054.3365  0.133206 -458.964600 -458.955483 -458.954539 -458.997989  33.549 -1686.773685 -1696.161847 -1705.644763 -1571.329599
77456    gdb_77457             CC1C2(O)CC(=O)C12C       1.90343    1.479210    1.440860   4.0370   77.46 -0.2316 -0.0044  0.2272  1106.5596  0.156239 -423.022770 -423.013038 -423.012094 -423.057021  35.657 -1859.609116 -1870.389093 -1881.058001 -1731.591005
77457    gdb_77458             CC1C2(O)CC(=O)C12O       1.92728    1.496930    1.448000   4.1786   70.38 -0.2305 -0.0099  0.2206  1064.0322  0.132680 -458.941388 -458.932059 -458.931115 -458.975083  34.407 -1672.207946 -1681.463076 -1690.945992 -1556.955878
77458    gdb_77459             CN1C2(C)CC(=O)C12C       1.98234    1.503940    1.462480   2.5260   81.16 -0.2242 -0.0141  0.2101  1110.5210  0.167955 -403.135213 -403.125439 -403.124495 -403.169388  36.001 -1917.897172 -1929.539347 -1940.801251 -1783.093806
77459    gdb_77460             OC1C2(O)CC(=O)C12O       2.09544    1.566870    1.254430   3.3375   70.13 -0.1963 -0.0337  0.1626  1044.2864  0.110164 -494.872419 -494.863659 -494.862715 -494.905968  32.094 -1492.596045 -1500.430495 -1508.727419 -1390.367299
77460    gdb_77461              CC12C(O)C1(O)CC2O       2.46381    1.425540    1.173840   2.4049   71.97 -0.2361  0.0534  0.2896  1119.0749  0.156775 -460.121022 -460.111532 -460.110588 -460.154603  36.139 -1784.587278 -1795.518485 -1806.187393 -1655.892712
77461    gdb_77462              CC12CC(O)C1(C)C2O       2.35390    1.413160    1.168810   0.7929   79.21 -0.2344  0.0628  0.2972  1167.8660  0.179977 -424.197847 -424.187861 -424.186917 -424.231890  37.770 -1969.128890 -1981.526585 -1993.381485 -1827.609295
77462    gdb_77463              CC12CC(O)C1(O)C2O       2.39467    1.485300    1.193230   1.8351   71.98 -0.2248  0.0520  0.2767  1109.3688  0.156805 -460.122803 -460.113260 -460.112315 -460.156397  36.166 -1785.704871 -1796.602820 -1807.271101 -1657.018463
77463    gdb_77464              CC1C2(C)CC(C)C12C       1.88320    1.432520    1.331960   0.2296   93.75 -0.2307  0.0812  0.3119  1247.6056  0.227232 -352.346647 -352.336121 -352.335177 -352.381003  40.294 -2335.168694 -2350.783001 -2365.009885 -2167.615634
77464    gdb_77465              CC1C2(C)CC(C)C12O       1.91571    1.442590    1.344440   1.1490   86.39 -0.2298  0.0772  0.3070  1202.7920  0.203546 -388.271076 -388.260731 -388.259787 -388.305351  39.225 -2151.413979 -2165.364132 -2178.405024 -1996.925028
77465    gdb_77466              CC1C2(C)CC(O)C12C       1.92900    1.466050    1.365600   1.3486   86.79 -0.2356  0.0738  0.3094  1185.9462  0.203737 -388.275107 -388.264847 -388.263903 -388.309251  39.021 -2153.943468 -2167.946959 -2180.987851 -1999.372313
77466    gdb_77467              CC1C2(C)CC(O)C12O       1.96730    1.476480    1.379190   0.8498   79.37 -0.2376  0.0735  0.3111  1140.1587  0.180213 -424.199181 -424.189204 -424.188260 -424.233067  37.849 -1969.965987 -1982.369329 -1994.224230 -1828.347873
77467    gdb_77468              CC1C2(C)OC(C)C12C       1.86361    1.500440    1.398780   1.5576   86.66 -0.2219  0.0821  0.3040  1192.1405  0.203129 -388.271627 -388.261348 -388.260403 -388.305816  38.819 -2151.759736 -2165.751305 -2178.791569 -1997.216820
77468    gdb_77469              CC1C2(C)OC(C)C12O       1.89720    1.506430    1.413710   1.9119   79.43 -0.2210  0.0740  0.2950  1147.1104  0.179578 -424.193851 -424.183874 -424.182930 -424.227755  37.638 -1966.621364 -1979.024707 -1990.879607 -1825.014545
77469    gdb_77470              CC1C2(O)CC(C)C12C       1.89570    1.453440    1.348370   1.1415   86.24 -0.2344  0.0763  0.3107  1196.6710  0.203626 -388.269689 -388.259388 -388.258444 -388.303881  39.179 -2150.543624 -2164.521387 -2177.562279 -1996.002590
77470    gdb_77471              CC1C2(O)CC(C)C12O       1.92252    1.455640    1.361080   2.2052   79.05 -0.2169  0.0723  0.2892  1154.1721  0.179814 -424.191142 -424.181010 -424.180066 -424.225292  38.114 -1964.921442 -1977.227521 -1989.082421 -1823.468990
77471    gdb_77472              CC1C2(O)CC(O)C12C       1.94326    1.487610    1.385280   1.2400   79.30 -0.2392  0.0697  0.3090  1134.6318  0.180026 -424.197813 -424.187772 -424.186828 -424.231808  37.932 -1969.107554 -1981.470737 -1993.325637 -1827.557839
77472    gdb_77473              CC1C2(O)CC(O)C12O       1.95398    1.486660    1.403220   1.0700   71.99 -0.2205  0.0678  0.2883  1093.5618  0.156435 -460.119116 -460.109336 -460.108391 -460.152966  36.736 -1783.391246 -1794.140475 -1804.808755 -1654.865480
77473    gdb_77474              CC1C2(O)CN(C)C12C       1.92596    1.510890    1.383700   1.8756   83.44 -0.1941  0.0738  0.2680  1157.6240  0.191498 -404.301939 -404.291669 -404.290725 -404.336185  38.447 -2022.176618 -2035.284653 -2047.732549 -1874.046843
77474    gdb_77475              CC1CC2(C)C(O)C12C       1.96709    1.460390    1.357510   1.4943   86.47 -0.2305  0.0760  0.3064  1188.7701  0.203678 -388.274466 -388.264219 -388.263275 -388.308523  39.059 -2153.541235 -2167.552883 -2180.593775 -1998.915487
77475    gdb_77476              CC1CC2(C)C(O)C12O       1.99306    1.475060    1.367090   1.7221   79.04 -0.2332  0.0629  0.2962  1144.2915  0.180044 -424.197411 -424.187369 -424.186425 -424.231388  37.935 -1968.855296 -1981.217850 -1993.072750 -1827.294285
77476    gdb_77477              CC1CC2(O)C(O)C12C       1.97861    1.477310    1.378850   1.8195   79.00 -0.2326  0.0642  0.2968  1137.7417  0.179964 -424.196284 -424.186237 -424.185293 -424.230214  37.988 -1968.148093 -1980.507510 -1992.362410 -1826.557590
77477    gdb_77478              CC1CC2(O)C(O)C12O       2.00106    1.475100    1.394650   0.4289   71.72 -0.2234  0.0649  0.2883  1096.1659  0.156526 -460.120348 -460.110647 -460.109703 -460.154030  36.649 -1784.164337 -1794.963139 -1805.632047 -1655.533149
77478    gdb_77479              CC1OC2(C)C(O)C12C       1.94112    1.546700    1.410650   1.8522   78.95 -0.2257  0.0774  0.3031  1133.5601  0.179904 -424.198302 -424.188486 -424.187542 -424.232044  37.220 -1969.414406 -1981.918778 -1993.773678 -1827.705931
77479    gdb_77480              CC1OC2(C)C(O)C12O       1.97566    1.547440    1.429780   0.9794   71.71 -0.2248  0.0715  0.2963  1088.6485  0.156379 -460.119823 -460.110311 -460.109367 -460.153284  36.013 -1783.834895 -1794.752296 -1805.421204 -1655.065028
77480    gdb_77481              CN1C2(C)CC(O)C12C       2.02332    1.486590    1.401830   2.0421   83.57 -0.2235  0.0702  0.2937  1147.3204  0.191605 -404.311583 -404.301391 -404.300447 -404.345753  38.351 -2028.228315 -2041.385296 -2053.833192 -1880.050849
77481    gdb_77482              CN1CC2(O)C(O)C12C       2.01247    1.535540    1.418050   2.4523   76.21 -0.1967  0.0604  0.2571  1097.9336  0.167899 -440.227297 -440.217304 -440.216360 -440.261252  37.211 -1839.004858 -1850.508981 -1861.770885 -1703.807417
77482    gdb_77483              OC1C2(O)CC(O)C12O       2.06412    1.526780    1.420760   1.5610   64.09 -0.2339  0.0579  0.2918  1032.0045  0.133685 -496.049966 -496.040914 -496.039970 -496.082941  34.746 -1603.665765 -1613.094088 -1622.577004 -1487.705867
77483    gdb_77484             CC12CC(C)(C1O)C2=O       1.97517    1.833530    1.189070   2.7683   76.38 -0.2295  0.0004  0.2300  1110.3683  0.156645 -423.002089 -422.992533 -422.991589 -423.035908  35.345 -1846.631603 -1857.522021 -1868.190929 -1718.342408
77484    gdb_77485             CC12CC(O)(C1O)C2=O       2.01049    1.895530    1.202550   1.3551   68.84 -0.2361 -0.0006  0.2355  1054.6107  0.133229 -458.928560 -458.919261 -458.918317 -458.962462  33.943 -1664.158261 -1673.432216 -1682.915132 -1549.036087
77485    gdb_77486             CC12NC(C)(C1O)C2=O       1.98420    1.921000    1.195760   1.4188   73.55 -0.2359 -0.0054  0.2304  1081.3137  0.145940 -439.045891 -439.036837 -439.035893 -439.079190  33.863 -1725.513581 -1735.829829 -1745.905741 -1603.275455
77486    gdb_77487             CC12OC(C)(C1O)C2=O       1.97570    1.961490    1.215850   1.4030   69.80 -0.2445 -0.0197  0.2248  1059.7218  0.132546 -458.920679 -458.911609 -458.910665 -458.954033  33.571 -1659.212862 -1668.630517 -1678.113433 -1543.746814
77487    gdb_77488             CC1C2(C)CC1(C)C2=O       1.93197    1.815650    1.178000   3.0449   83.78 -0.2269  0.0172  0.2441  1160.0058  0.180465 -387.077752 -387.067997 -387.067053 -387.111745  36.377 -2030.444049 -2042.987326 -2054.842226 -1889.149102
77488    gdb_77489             CC1C2(C)CC1(O)C2=O       1.94323    1.856440    1.192960   1.9234   76.20 -0.2340  0.0083  0.2424  1108.7402  0.156676 -423.002395 -422.992729 -422.991784 -423.036691  35.296 -1846.823620 -1857.645013 -1868.313294 -1718.833747
77489    gdb_77490             CC1C2(C)NC1(C)C2=O       1.92869    1.902750    1.179970   1.9730   80.87 -0.2341  0.0107  0.2449  1133.8020  0.168948 -403.118418 -403.108834 -403.107890 -403.152180  35.658 -1907.358159 -1919.119560 -1930.381464 -1772.295632
77490    gdb_77491             CC1C2(C)OC1(C)C2=O       1.94416    1.921760    1.199880   2.8480   76.96 -0.2420 -0.0010  0.2410  1111.3241  0.155610 -422.995237 -422.985650 -422.984706 -423.029048  35.339 -1842.331911 -1853.202877 -1863.871785 -1714.037696
77491    gdb_77492             CC1C2(O)CC1(O)C2=O       1.95098    1.897150    1.206580   0.7516   68.73 -0.2339  0.0003  0.2343  1059.2276  0.132889 -458.923569 -458.914042 -458.913097 -458.958018  34.225 -1661.026363 -1670.157247 -1679.639535 -1546.247437
77492    gdb_77493             CN1C2(C)CC1(C)C2=O       2.16482    1.526700    1.509410   2.0216   81.15 -0.2344  0.0115  0.2460  1079.8763  0.168311 -403.112330 -403.102755 -403.101811 -403.145976  35.726 -1903.537884 -1915.304933 -1926.566837 -1768.402566
77493    gdb_77494             OC1C2(O)CC1(O)C2=O       2.03281    1.926470    1.217800   1.4994   61.37 -0.2368 -0.0088  0.2280  1004.9643  0.109465 -494.847991 -494.838915 -494.837971 -494.881764  32.829 -1477.267255 -1484.903412 -1493.200336 -1375.179071
77494    gdb_77495              CC12CC(C)(C1O)C2O       1.93299    1.690640    1.267580   2.3982   79.18 -0.2427  0.0684  0.3111  1134.4948  0.180205 -424.184851 -424.175048 -424.174104 -424.218477  37.572 -1960.973783 -1973.486312 -1985.341212 -1819.192517
77495    gdb_77496              CC12CC(O)(C1O)C2O       1.95871    1.745700    1.284160   2.1287   71.59 -0.2414  0.0678  0.3092  1078.6666  0.156838 -460.111973 -460.102454 -460.101509 -460.145385  36.245 -1778.908949 -1789.821958 -1800.490238 -1650.108334
77496    gdb_77497              CC12NC(C)(C1O)C2O       1.93546    1.750390    1.279500   3.0613   76.00 -0.2418  0.0675  0.3094  1106.9557  0.169322 -440.229586 -440.220199 -440.219255 -440.262856  36.161 -1840.441226 -1852.325619 -1863.587523 -1704.813941
77497    gdb_77498              CC12OC(C)(C1O)C2O       1.92569    1.789580    1.296240   2.2951   72.19 -0.2450  0.0604  0.3055  1085.9539  0.156269 -460.109457 -460.100071 -460.099127 -460.142766  35.800 -1777.330136 -1788.326604 -1798.995512 -1648.464888
77498    gdb_77499              CC1C2(C)CC1(C)C2C       1.81761    1.673820    1.222310   0.1274   94.00 -0.2755  0.0879  0.3634  1241.3753  0.227200 -352.328345 -352.317958 -352.317014 -352.362595  40.042 -2323.684025 -2339.385555 -2353.612439 -2156.064448
77499    gdb_77500              CC1C2(C)CC1(C)C2O       1.86151    1.683400    1.238580   1.5427   86.45 -0.2426  0.0725  0.3150  1189.8673  0.203657 -388.256694 -388.246572 -388.245627 -388.290678  38.835 -2142.389145 -2156.479232 -2169.519496 -1987.717589
77500    gdb_77501              CC1C2(C)CC1(O)C2C       1.82842    1.708920    1.240690   1.2612   86.48 -0.2471  0.0799  0.3270  1189.2708  0.203854 -388.255517 -388.245429 -388.244485 -388.289533  38.769 -2141.650566 -2155.761989 -2168.802881 -1986.999091
77501    gdb_77502              CC1C2(C)CC1(O)C2O       1.89932    1.708190    1.274890   1.6368   78.98 -0.2450  0.0713  0.3163  1131.8349  0.180417 -424.184017 -424.174256 -424.173312 -424.217663  37.439 -1960.450440 -1972.989325 -1984.844225 -1818.681724
77502    gdb_77503              CC1C2(C)OC1(C)C2C       1.80800    1.762240    1.254590   1.7383   86.68 -0.2263  0.0882  0.3145  1193.3956  0.202482 -388.252636 -388.242366 -388.241422 -388.286798  39.052 -2139.842713 -2153.839929 -2166.880821 -1985.282854
77503    gdb_77504              CC1C2(C)OC1(C)C2O       1.86903    1.760250    1.283510   1.6315   79.52 -0.2305  0.0694  0.2999  1138.5819  0.179033 -424.180468 -424.170508 -424.169564 -424.214299  37.734 -1958.223411 -1970.637421 -1982.492321 -1816.570784
77504    gdb_77505              CC1C2(O)CC1(O)C2C       1.83870    1.744490    1.258620   2.3125   79.00 -0.2369  0.0683  0.3053  1138.4319  0.180390 -424.179380 -424.169563 -424.168618 -424.213224  37.556 -1957.540681 -1970.044425 -1981.898698 -1815.896212
77505    gdb_77506              CC1C2(O)CC1(O)C2O       1.90447    1.738370    1.292990   1.6909   71.34 -0.2416  0.0596  0.3012  1082.5272  0.156954 -460.108035 -460.098586 -460.097642 -460.141443  36.181 -1776.437818 -1787.394753 -1798.063661 -1647.634694
77506    gdb_77507              CN1C2(C)CC1(C)C2O       2.05640    1.560150    1.465450   1.9585   83.91 -0.1938  0.0697  0.2635  1114.5918  0.191236 -404.281474 -404.271343 -404.270399 -404.315514  38.400 -2009.334646 -2022.529905 -2034.977802 -1861.075605
77507    gdb_77508              OC1C2(O)CC1(O)C2O       1.96418    1.775440    1.303420   2.8283   63.94 -0.2398  0.0573  0.2971  1029.6906  0.133437 -496.034220 -496.025078 -496.024133 -496.067241  34.934 -1593.785009 -1603.156856 -1612.639144 -1477.853976
77508    gdb_77509             CC12CC(C)(C=C1)C2O       2.46957    1.557050    1.399170   1.4187   83.04 -0.2331  0.0037  0.2367  1079.3242  0.181753 -387.071940 -387.063216 -387.062272 -387.104339  35.279 -2026.796967 -2039.987206 -2051.842106 -1884.501771
77509    gdb_77510             CC12CC(O)(C=C1)C2O       2.49030    1.584940    1.418800   2.7511   75.58 -0.2383 -0.0018  0.2366  1027.3102  0.158082 -422.995939 -422.987496 -422.986552 -423.028047  34.175 -1842.772422 -1854.361259 -1865.030167 -1713.409559
77510    gdb_77511             CC12NC(C)(C=C1)C2O       2.42543    1.599140    1.427450   0.4470   79.35 -0.2286 -0.0012  0.2274  1053.8250  0.170135 -403.110314 -403.101666 -403.100721 -403.142712  34.636 -1902.272826 -1914.621575 -1925.882852 -1766.354376
77511    gdb_77512             CC12OC(C)(C=C1)C2O       2.39568    1.640050    1.454890   1.7367   75.68 -0.2316  0.0063  0.2379  1032.9850  0.156599 -422.990953 -422.981996 -422.981051 -423.023769  34.737 -1839.643662 -1850.909959 -1861.578240 -1710.725076
77512    gdb_77513             CC1C2(C)CC1(C)C=C2       2.34534    1.717910    1.255590   0.2553   90.26 -0.2189  0.0201  0.2390  1132.4474  0.204790 -351.138143 -351.128994 -351.128049 -351.170841  37.025 -2204.673178 -2219.374459 -2232.414723 -2049.450669
77513    gdb_77514             CC1C2(C)CC1(O)C=C2       2.36948    1.755110    1.273620   1.1063   82.80 -0.2246  0.0149  0.2394  1079.6283  0.181131 -387.064053 -387.055105 -387.054161 -387.096641  35.926 -2021.847803 -2034.897480 -2046.752380 -1879.671207
77514    gdb_77515             CC1C2(C)OC1(C)C=C2       2.35182    1.828870    1.320660   1.5643   82.61 -0.2287  0.0075  0.2362  1071.7405  0.180311 -387.065251 -387.056253 -387.055309 -387.097890  35.845 -2022.599559 -2035.617861 -2047.472761 -1880.454965
77515    gdb_77516             CC1C2(O)CC1(O)C=C2       2.39488    1.791550    1.291850   2.3082   75.47 -0.2304  0.0097  0.2401  1027.7075  0.157454 -422.988534 -422.979816 -422.978872 -423.020966  34.812 -1838.125718 -1849.541989 -1860.210897 -1708.966168
77516    gdb_77517             OC1C2(O)CC1(O)C=C2       2.46225    1.788850    1.315110   3.6842   68.76 -0.2378  0.0047  0.2425   981.7777  0.133789 -458.914097 -458.905588 -458.904643 -458.946418  33.609 -1655.082598 -1664.852286 -1674.334574 -1538.968333
77517    gdb_77518              CC12CC(C)(CC1)C2O       2.34563    1.504980    1.371680   1.4452   84.98 -0.2442  0.0659  0.3102  1127.6756  0.205812 -388.299440 -388.290242 -388.289297 -388.332260  36.845 -2169.212644 -2183.882550 -2196.922814 -2013.810668
77518    gdb_77519              CC12CC(C)(OC1)C2O       2.49160    1.556960    1.398010   1.4716   78.02 -0.2383  0.0813  0.3195  1072.4228  0.182044 -424.222218 -424.213452 -424.212507 -424.254714  35.000 -1984.421911 -1997.585168 -2009.439440 -1841.931560
77519    gdb_77520              CC12CC(O)(CC1)C2O       2.40020    1.533840    1.399480   1.2227   77.80 -0.2491  0.0740  0.3231  1070.6737  0.182371 -424.226079 -424.217204 -424.216260 -424.258577  35.584 -1986.844724 -1999.939581 -2011.794482 -1844.355628
77520    gdb_77521              CC12CC(O)(CO1)C2O       2.49973    1.587830    1.412390   2.1684   71.05 -0.2361  0.0624  0.2985  1023.2086  0.157998 -460.141456 -460.132795 -460.131851 -460.173835  34.214 -1797.409797 -1808.861208 -1819.530116 -1667.960965
77521    gdb_77522              CC12CCC(C)(O1)C2O       2.31892    1.809800    1.303990   1.2799   77.96 -0.2492  0.0831  0.3323  1069.9384  0.181905 -424.226840 -424.218053 -424.217108 -424.259342  35.152 -1987.322258 -2000.472337 -2012.326609 -1844.835672
77522    gdb_77523              CC1C2(C)CC1(C)CC2       2.24284    1.674100    1.225240   0.1153   92.42 -0.2692  0.0818  0.3510  1181.3038  0.229374 -352.368798 -352.359454 -352.358509 -352.401651  37.965 -2349.068646 -2365.424668 -2379.650925 -2180.572440
77523    gdb_77524              CC1C2(C)CC1(C)OC2       2.31198    1.705230    1.245130   1.6263   85.40 -0.2293  0.0797  0.3090  1135.5244  0.204938 -388.288999 -388.279760 -388.278816 -388.321922  36.732 -2162.660823 -2177.305000 -2190.345892 -2007.323480
77524    gdb_77525              CC1C2(C)CC1(O)CC2       2.26792    1.708930    1.241100   1.1982   85.05 -0.2477  0.0764  0.3241  1128.7373  0.205802 -388.295235 -388.286090 -388.285146 -388.327988  36.845 -2166.573969 -2181.277132 -2194.318024 -2011.129949
77525    gdb_77526              CC1C2(O)CC1(C)OC2       2.33534    1.739710    1.261830   1.2406   78.09 -0.2345  0.0628  0.2973  1083.3615  0.181290 -424.213251 -424.204225 -424.203281 -424.246051  35.618 -1978.795038 -1991.795142 -2003.650042 -1836.495450
77526    gdb_77527              CC1C2(C)CCC1(C)O2       2.21385    1.580240    1.405680   1.5664   85.07 -0.2362  0.0834  0.3196  1125.9911  0.204866 -388.299756 -388.290449 -388.289505 -388.332787  36.885 -2169.410937 -2184.012444 -2197.053336 -2014.141365
77527    gdb_77528              CC1C2(O)CC1(O)CC2       2.29339    1.743010    1.257260   2.4399   77.79 -0.2417  0.0728  0.3145  1076.9190  0.182188 -424.220529 -424.211614 -424.210670 -424.253138  35.719 -1983.362049 -1996.431806 -2008.286706 -1840.942606
77528    gdb_77529              OC1C2(O)CC1(O)CC2       2.39466    1.770780    1.282590   3.3964   70.43 -0.2474  0.0637  0.3111  1022.2515  0.158728 -460.145066 -460.136468 -460.135523 -460.177380  34.340 -1799.675104 -1811.166049 -1821.834330 -1670.185485
77529    gdb_77530             CC12CC(C1)(C#C)C2O       3.04588    1.273410    1.061940   1.5805   84.20 -0.2421  0.0426  0.2847  1188.0559  0.157288 -385.814034 -385.805037 -385.804093 -385.847121  35.084 -1865.301250 -1876.543074 -1887.211982 -1736.808743
77530    gdb_77531             CC12CC(C1)(C#N)C2O       3.09967    1.283460    1.072050   3.6835   78.56 -0.2774  0.0239  0.3013  1154.7891  0.147371 -401.923376 -401.914849 -401.913905 -401.956145  32.754 -1785.310168 -1795.957741 -1806.033653 -1662.995486
77531    gdb_77532             CC12CC(N1)(C#C)C2O       3.13744    1.306320    1.090480   2.3095   80.92 -0.2435  0.0276  0.2711  1149.7104  0.146367 -401.854629 -401.846059 -401.845115 -401.887326  33.682 -1742.170807 -1752.791397 -1762.867309 -1619.810945
77532    gdb_77533             CC12CC(N1)(C#N)C2N       3.06896    1.309640    1.086530   3.7526   79.30 -0.2439  0.0120  0.2559  1145.1299  0.148578 -398.078610 -398.070114 -398.069170 -398.111328  32.841 -1721.845790 -1732.512188 -1742.588100 -1599.138916
77533    gdb_77534             CC12CC(N1)(C#N)C2O       3.12825    1.313020    1.094500   4.9695   75.16 -0.2702  0.0066  0.2767  1123.2237  0.136110 -417.959554 -417.951340 -417.950396 -417.992089  31.592 -1659.408017 -1669.362820 -1678.845736 -1543.323873
77534    gdb_77535             CC12CC(O1)(C#C)C2O       3.15372    1.336360    1.113070   1.6744   77.11 -0.2491  0.0123  0.2613  1121.1536  0.133123 -421.733071 -421.724492 -421.723547 -421.765795  33.376 -1678.163006 -1687.889396 -1697.371684 -1562.557651
77535    gdb_77536             CC12CC(O1)(C#N)C2N       3.08507    1.340050    1.108730   3.9431   75.44 -0.2497 -0.0024  0.2472  1117.0071  0.135278 -417.956175 -417.947671 -417.946727 -417.988910  32.561 -1657.287665 -1667.060490 -1676.543406 -1541.329021
77536    gdb_77537             CC12CC(O1)(C#N)C2O       3.14251    1.343220    1.116660   4.7637   71.41 -0.2756 -0.0092  0.2665  1095.5988  0.122782 -437.836123 -437.827890 -437.826945 -437.868687  31.336 -1594.224893 -1603.279220 -1612.168512 -1484.896510
77537    gdb_77538             CC1C2(C)CC1(C2)C#C       2.92955    1.274460    1.050880   0.9182   91.38 -0.2515  0.0483  0.2997  1233.5147  0.180948 -349.886872 -349.877634 -349.876690 -349.920183  36.225 -2047.340984 -2060.209311 -2072.064211 -1905.874100
77538    gdb_77539             CC1C2(C)CC1(C2)C#N       2.92161    1.281590    1.055180   4.5669   85.48 -0.2974  0.0286  0.3260  1205.8577  0.170840 -365.994635 -365.985770 -365.984826 -366.027763  34.070 -1966.359065 -1978.572273 -1989.834177 -1831.154721
77539    gdb_77540             CC1C2(C)CC1(N2)C#N       2.87458    1.310640    1.066320   4.8433   81.98 -0.2563  0.0120  0.2683  1182.8402  0.159113 -382.027644 -382.018840 -382.017896 -382.060765  33.511 -1838.468338 -1849.830644 -1860.499552 -1709.636975
77540    gdb_77541             CC1C2(C)CC1(O2)C#C       2.85136    1.330690    1.074360   2.0587   83.97 -0.2352  0.0194  0.2546  1188.7492  0.156097 -385.800996 -385.791835 -385.790891 -385.834318  35.284 -1857.119788 -1868.258700 -1878.927608 -1728.774745
77541    gdb_77542             CC1C2(C)CC1(O2)C#N       2.84476    1.337940    1.078560   5.0304   78.18 -0.2582 -0.0020  0.2561  1162.1890  0.145794 -401.905155 -401.896343 -401.895399 -401.938305  33.242 -1773.876327 -1784.345059 -1794.420971 -1651.800726
77542    gdb_77543             CC1C2(O)CC1(C2)C#C       2.96493    1.293400    1.064170   1.0869   83.70 -0.2488  0.0457  0.2945  1175.8658  0.157500 -385.813561 -385.804641 -385.803697 -385.846578  35.002 -1865.004439 -1876.294581 -1886.963489 -1736.468005
77543    gdb_77544             CC1C2(O)CC1(C2)C#N       2.95813    1.301030    1.068990   4.1056   78.04 -0.2786  0.0257  0.3043  1148.2507  0.147377 -401.920838 -401.912302 -401.911358 -401.953659  32.823 -1783.717550 -1794.359475 -1804.435387 -1661.435499
77544    gdb_77545             CN1C2(C)CC1(C2)C#N       3.13703    1.314340    1.102230   4.5814   82.35 -0.2344  0.0122  0.2466  1153.3001  0.158477 -382.017478 -382.008709 -382.007765 -382.050448  33.580 -1832.089082 -1843.473350 -1854.142258 -1703.162965
77545    gdb_77546             NC1C2(O)CC1(C2)C#N       3.01699    1.302000    1.075620   5.2347   74.58 -0.2449  0.0291  0.2740  1123.5823  0.136383 -417.965559 -417.957054 -417.956110 -417.998381  32.588 -1663.176209 -1672.948407 -1682.431323 -1547.272159
77546    gdb_77547             OC1C2(O)CC1(C2)C#C       3.07880    1.292200    1.074640   2.6228   76.54 -0.2424  0.0429  0.2853  1131.4897  0.133753 -421.739247 -421.730537 -421.729593 -421.772087  33.907 -1682.038502 -1691.682688 -1701.165604 -1566.505937
77547    gdb_77548             OC1C2(O)CC1(C2)C#N       3.07696    1.299300    1.079720   5.0762   70.97 -0.2738  0.0231  0.2969  1103.7751  0.123642 -437.845878 -437.837561 -437.836616 -437.878512  31.702 -1600.346243 -1609.347859 -1618.237152 -1491.061785
77548    gdb_77549             CC12CC(C1)(C=O)C2O       3.04203    1.330040    1.099270   2.3178   77.38 -0.2504 -0.0342  0.2162  1148.0297  0.157735 -422.991497 -422.982605 -422.981661 -423.025079  33.503 -1839.985027 -1851.292112 -1861.961020 -1711.547113
77549    gdb_77550             CC12CC(N1)(C=O)C2O       2.97966    1.289840    1.076680   3.0693   74.63 -0.2466 -0.0379  0.2087  1154.7735  0.146321 -439.029961 -439.021331 -439.020387 -439.063247  32.557 -1715.517362 -1726.099674 -1736.175586 -1593.271079
77550    gdb_77551             CC12CC(O1)(C=O)C2O       3.02878    1.309380    1.099190   2.7986   70.71 -0.2537 -0.0433  0.2104  1127.3844  0.132892 -458.908313 -458.899605 -458.898661 -458.941845  32.353 -1651.453086 -1661.097899 -1670.580815 -1536.098734
77551    gdb_77552             CC1C2(C)CC1(C2)C=O       2.77617    1.264720    1.063180   3.0281   84.93 -0.2420 -0.0245  0.2175  1228.2066  0.180941 -387.061702 -387.052402 -387.051458 -387.095713  35.030 -2020.372530 -2033.201324 -2045.056224 -1879.088878
77552    gdb_77553             CC1C2(C)CC1(O2)C=O       2.80248    1.328070    1.081160   2.7902   77.37 -0.2455 -0.0373  0.2082  1177.1595  0.155798 -422.977083 -422.967725 -422.966781 -423.011488  34.306 -1830.940113 -1841.954778 -1852.623686 -1703.018638
77553    gdb_77554             CC1C2(O)CC1(C2)C=O       2.81357    1.280070    1.074100   2.2373   77.57 -0.2493 -0.0273  0.2220  1171.6498  0.157468 -422.989032 -422.980024 -422.979080 -423.022775  33.818 -1838.438218 -1849.672511 -1860.341419 -1710.101332
77554    gdb_77555             CN1C2(C)CC1(C2)C=O       3.02928    1.347190    1.118210   3.3559   81.66 -0.2192 -0.0302  0.1890  1156.4520  0.168654 -403.086898 -403.077757 -403.076812 -403.120441  34.518 -1887.579075 -1899.618463 -1910.879739 -1752.379123
77555    gdb_77556             OC1C2(O)CC1(C2)C=O       2.91840    1.283950    1.090650   3.0263   70.59 -0.2497 -0.0294  0.2203  1123.0716  0.133843 -458.915407 -458.906679 -458.905735 -458.948794  32.643 -1655.904635 -1665.536898 -1675.019814 -1540.459294
77556    gdb_77557              CC1(C)C2CC2(O)C1O       2.28883    1.439450    1.306210   2.6287   78.36 -0.2341  0.0657  0.2998  1128.0120  0.179990 -424.196664 -424.186991 -424.186047 -424.230086  37.761 -1968.386546 -1980.980652 -1992.835552 -1826.477269
77557    gdb_77558              CC1(O)C2CC2(O)C1O       2.33948    1.449270    1.316380   2.3321   71.31 -0.2380  0.0691  0.3071  1083.3423  0.156342 -460.125140 -460.115696 -460.114751 -460.158432  36.613 -1787.171360 -1798.131432 -1808.799713 -1658.295444
77558    gdb_77559              CC12CC1C(C)(C)C2O       2.25703    1.429560    1.299430   1.2226   85.75 -0.2411  0.0708  0.3119  1177.5890  0.203517 -388.274646 -388.264586 -388.263642 -388.308472  39.028 -2153.654186 -2167.783179 -2180.824071 -1998.883484
77559    gdb_77560              CC12CC1C(C)(O)C2O       2.33528    1.441880    1.315880   1.8844   78.43 -0.2461  0.0636  0.3097  1128.7133  0.180363 -424.207851 -424.198241 -424.197297 -424.241410  37.350 -1975.406490 -1988.040128 -1999.895028 -1833.583181
77560    gdb_77561              CC12CN1C(C)(C)C2O       2.23500    1.500830    1.341230   1.7309   82.16 -0.2251  0.0651  0.2903  1137.8036  0.191728 -404.316743 -404.306770 -404.305826 -404.350561  38.304 -2031.466261 -2044.760667 -2057.208563 -1883.067913
77561    gdb_77562              CC12NC1C(C)(C)C2O       2.32533    1.442990    1.306260   2.6610   82.10 -0.2314  0.0751  0.3066  1151.9995  0.192710 -404.319689 -404.310019 -404.309074 -404.353165  37.729 -2033.314903 -2046.799444 -2059.246712 -1884.701946
77562    gdb_77563              CC12NC1C(C)(O)C2O       2.41908    1.453160    1.315880   3.2301   74.77 -0.2371  0.0692  0.3063  1105.8168  0.169572 -440.251052 -440.241911 -440.240967 -440.284058  35.825 -1853.911335 -1865.950095 -1877.211999 -1718.118387
77563    gdb_77564              CC12OC1C(C)(C)C2O       2.36640    1.447310    1.307700   1.9152   78.14 -0.2430  0.0832  0.3262  1134.9663  0.179718 -424.204118 -424.194423 -424.193479 -424.237740  37.221 -1973.063999 -1985.644299 -1997.499199 -1831.280222
77564    gdb_77565              CC12OC1C(C)(O)C2O       2.45824    1.490560    1.314840   2.5572   70.67 -0.2468  0.0729  0.3197  1081.1546  0.156475 -460.132930 -460.123742 -460.122798 -460.166057  35.458 -1792.059655 -1803.180369 -1813.849277 -1663.080200
77565    gdb_77566              CC1C2(C)CC2C1(C)C       2.17645    1.411910    1.276750   0.2644   92.64 -0.2409  0.0816  0.3225  1229.6512  0.227042 -352.347041 -352.336769 -352.335825 -352.380977  40.255 -2335.415933 -2351.189627 -2365.416511 -2167.599319
77566    gdb_77567              CC1C2(C)CC2C1(C)O       2.21858    1.428490    1.276870   1.1725   85.60 -0.2367  0.0737  0.3104  1186.5008  0.203340 -388.274753 -388.264745 -388.263800 -388.308455  39.148 -2153.721330 -2167.882953 -2180.923217 -1998.872816
77567    gdb_77568              CC1C2(C)NC2C1(C)O       2.28092    1.440870    1.283160   0.7997   82.32 -0.2224  0.0780  0.3004  1161.8667  0.191845 -404.316896 -404.306989 -404.306045 -404.350557  38.435 -2031.562270 -2044.898091 -2057.345987 -1883.065403
77568    gdb_77569              CC1C2(C)OC2C1(C)C       2.28057    1.432780    1.284750   1.7422   85.35 -0.2418  0.0851  0.3269  1186.2511  0.202720 -388.275992 -388.265891 -388.264947 -388.309885  38.886 -2154.498813 -2168.602078 -2181.642970 -1999.770154
77569    gdb_77570              CC1C2(C)OC2C1(C)O       2.32590    1.450130    1.284910   1.7122   78.28 -0.2457  0.0712  0.3170  1142.4945  0.178974 -424.202609 -424.192736 -424.191791 -424.236340  37.796 -1972.117087 -1984.585691 -1996.439964 -1830.401710
77570    gdb_77571              CC1C2(O)CC2C1(C)C       2.19910    1.428940    1.285900   1.1419   85.23 -0.2450  0.0768  0.3218  1179.0065  0.203394 -388.269891 -388.259896 -388.258951 -388.303553  39.156 -2150.670381 -2164.840162 -2177.880426 -1995.796767
77571    gdb_77572              CC1C2(O)CC2C1(C)O       2.24306    1.444410    1.284140   2.3965   78.18 -0.2419  0.0699  0.3118  1136.6130  0.179459 -424.197053 -424.187240 -424.186296 -424.230613  38.147 -1968.630647 -1981.136902 -1992.991802 -1826.807966
77572    gdb_77573              CC12CC1C1(CC1)C2O       2.65791    1.407770    1.203950   1.5346   83.29 -0.2425  0.0728  0.3153  1152.5746  0.181706 -387.050769 -387.041832 -387.040888 -387.083786  35.142 -2013.511974 -2026.568553 -2038.423453 -1871.604578
77573    gdb_77574              CC12CC1C1(CN1)C2O       2.79010    1.422030    1.231370   2.7959   79.59 -0.2418  0.0776  0.3194  1114.6834  0.170895 -403.095282 -403.086699 -403.085755 -403.128031  33.773 -1892.840110 -1905.229648 -1916.491552 -1757.141917
77574    gdb_77575              CC12CC1C1(CO1)C2O       2.83620    1.430520    1.233080   2.2924   75.78 -0.2523  0.0763  0.3286  1095.2450  0.158004 -422.976785 -422.968218 -422.967274 -423.009614  33.196 -1830.753115 -1842.264140 -1852.933048 -1701.842686
77575    gdb_77576              CC12CN1C1(CC1)C2O       2.63815    1.480540    1.254800   2.0933   79.91 -0.2342  0.0640  0.2982  1108.4695  0.169650 -403.090065 -403.081181 -403.080237 -403.123080  34.474 -1889.566396 -1901.767053 -1913.028957 -1754.035120
77576    gdb_77577              CC12NC1C1(CC1)C2O       2.76702    1.403760    1.223610   2.6267   80.00 -0.2288  0.0741  0.3028  1127.1290  0.170654 -403.092273 -403.083654 -403.082710 -403.125066  33.925 -1890.951936 -1903.318883 -1914.580787 -1755.281352
77577    gdb_77578              CC12NC1C1(CN1)C2O       2.80627    1.419820    1.222660   3.9289   76.42 -0.2250  0.0688  0.2937  1103.9722  0.159191 -419.132136 -419.123532 -419.122588 -419.165103  33.246 -1767.362156 -1778.849336 -1789.518244 -1638.178133
77578    gdb_77579              CC12NC1C1(CO1)C2O       2.84898    1.421680    1.231340   3.9014   72.52 -0.2339  0.0615  0.2954  1083.5481  0.146654 -439.013917 -439.005532 -439.004588 -439.046631  32.278 -1705.449608 -1716.185659 -1726.261571 -1582.844389
77579    gdb_77580              CC12OC1C1(CC1)C2O       2.83238    1.409960    1.219870   1.9208   76.05 -0.2439  0.0857  0.3296  1110.5527  0.157745 -422.976593 -422.967996 -422.967052 -423.009447  33.352 -1830.632633 -1842.124833 -1852.793741 -1701.737892
77580    gdb_77581              CC12OC1C1(CN1)C2O       2.87675    1.428920    1.219440   3.1046   72.55 -0.2363  0.0716  0.3079  1086.6031  0.146194 -439.016047 -439.007408 -439.006464 -439.049227  32.721 -1706.786202 -1717.362866 -1727.438778 -1584.473403
77581    gdb_77582              CC12OC1C1(CO1)C2O       2.92379    1.430430    1.228060   3.3135   68.64 -0.2441  0.0642  0.3083  1066.3291  0.133676 -458.897076 -458.888695 -458.887751 -458.929885  31.735 -1644.401767 -1654.251776 -1663.734692 -1528.593726
77582    gdb_77583              CC1C2(C)CC2C11CC1       2.55864    1.398450    1.193010   0.3853   90.39 -0.2349  0.0891  0.3240  1199.6859  0.204986 -351.122689 -351.113492 -351.112548 -351.155882  36.478 -2194.975654 -2209.646814 -2222.687706 -2040.063762
77583    gdb_77584              CC1C2(C)CC2C11CO1       2.57869    1.411740    1.198560   1.7895   82.95 -0.2455  0.0790  0.3245  1159.7634  0.181012 -387.048256 -387.039294 -387.038349 -387.081365  34.842 -2011.935044 -2024.975936 -2036.830208 -1870.085379
77584    gdb_77585              CC1C2(CC2)C2NC12C       2.64126    1.401420    1.197730   1.7078   87.21 -0.2175  0.0797  0.2971  1178.1777  0.193522 -367.162348 -367.153277 -367.152333 -367.195460  35.719 -2071.257862 -2085.118908 -2097.566804 -1922.672516
77585    gdb_77586              CC1C2(C)NC2C11CN1       2.66123    1.410250    1.201400   1.6372   83.39 -0.2201  0.0738  0.2939  1154.5433  0.182388 -383.204027 -383.195118 -383.194174 -383.237051  34.767 -1948.807638 -1961.881161 -1973.736061 -1806.544445
77586    gdb_77587              CC1C2(C)NC2C11CO1       2.66838    1.415480    1.201170   1.7576   79.61 -0.2285  0.0690  0.2975  1138.0964  0.169545 -403.087088 -403.078249 -403.077304 -403.120121  34.094 -1887.698302 -1899.927197 -1911.188474 -1752.178320
77587    gdb_77588              CC1C2(CC2)C2OC12C       2.70574    1.406260    1.197570   1.7791   83.15 -0.2411  0.0906  0.3316  1160.0131  0.180699 -387.048711 -387.039685 -387.038741 -387.081870  35.070 -2012.220560 -2025.221292 -2037.076192 -1870.402271
77588    gdb_77589              CC1C2(CN2)C2OC12C       2.76049    1.416600    1.206680   2.9845   79.33 -0.2374  0.0727  0.3100  1132.8872  0.169475 -403.089306 -403.080439 -403.079494 -403.122378  34.117 -1889.090117 -1901.301442 -1912.562718 -1753.594608
77589    gdb_77590              CC1C2(C)OC2C11CO1       2.73540    1.420600    1.200420   0.9113   75.62 -0.2472  0.0751  0.3223  1119.9614  0.156735 -422.972017 -422.963238 -422.962294 -423.005073  33.418 -1827.761152 -1839.139145 -1849.808053 -1698.993168
77590    gdb_77591              CC1C2(O)CC2C11CC1       2.59532    1.416780    1.197130   1.1771   82.88 -0.2378  0.0781  0.3160  1148.4980  0.181307 -387.045190 -387.036252 -387.035308 -387.078142  35.381 -2010.011101 -2023.067053 -2034.921953 -1868.062918
77591    gdb_77592              CC1C2(O)CC2C11CN1       2.61511    1.425080    1.200520   2.6200   79.19 -0.2350  0.0720  0.3070  1125.4390  0.170136 -403.086819 -403.078048 -403.077104 -403.119664  34.432 -1887.529502 -1899.801068 -1911.062972 -1751.891549
77592    gdb_77593              CC1C2(O)CC2C11CO1       2.62064    1.429280    1.201130   2.9449   75.45 -0.2509  0.0707  0.3216  1109.4833  0.157269 -422.970079 -422.961366 -422.960422 -423.002952  33.761 -1826.545040 -1837.964448 -1848.633356 -1697.662221
77593    gdb_77594              OC1C2(O)CC2C11CC1       2.71609    1.425470    1.213860   1.3233   76.13 -0.2295  0.0710  0.3005  1099.5990  0.157710 -422.971111 -422.962316 -422.961372 -423.004088  34.203 -1827.192629 -1838.560582 -1849.229490 -1698.375071
77594    gdb_77595              OC1C2(O)CC2C11CN1       2.73624    1.434450    1.215100   2.6373   72.47 -0.2300  0.0643  0.2943  1077.0509  0.146544 -439.012409 -439.003793 -439.002849 -439.045250  33.238 -1704.503324 -1715.094421 -1725.170333 -1581.977799
77595    gdb_77596              OC1C2(O)CC2C11CO1       2.73810    1.436480    1.216620   2.8189   68.69 -0.2439  0.0612  0.3051  1061.4880  0.133639 -458.894875 -458.886283 -458.885339 -458.927791  32.617 -1643.020620 -1652.738224 -1662.221140 -1527.279722
77596    gdb_77597               CC12C=CCC1(O)C2O       2.35132    1.660850    1.359340   2.0101   76.74 -0.2152  0.0177  0.2329  1038.8370  0.158451 -423.016907 -423.008231 -423.007286 -423.049461  34.141 -1855.930031 -1867.372658 -1878.040938 -1726.847037
77597    gdb_77598               CC12CC=CC1(C)C2O       2.24841    1.633330    1.343420   1.3500   83.61 -0.2218  0.0235  0.2453  1089.4192  0.181420 -387.092737 -387.083470 -387.082526 -387.125850  35.968 -2039.847271 -2052.696773 -2064.551673 -1898.000117
77598    gdb_77599               CC12CC=CC1(O)C2O       2.35942    1.654120    1.354820   1.8486   76.28 -0.2188  0.0133  0.2321  1039.9649  0.158103 -423.015199 -423.006399 -423.005455 -423.047917  34.385 -1854.858246 -1866.223061 -1876.891969 -1725.878163
77599    gdb_77600               CC12NC=NC1(C)C2O       2.28230    1.728840    1.374950   1.5741   75.96 -0.2118  0.0284  0.2401  1032.0526  0.158489 -419.204897 -419.195815 -419.194871 -419.237890  34.743 -1813.020338 -1824.207569 -1834.876477 -1683.852631
77600    gdb_77601               CC12OC=NC1(C)C2O       2.28471    1.750870    1.398150   2.4013   71.52 -0.2326  0.0173  0.2498  1009.8843  0.146334 -439.084072 -439.075287 -439.074343 -439.116897  33.247 -1749.472502 -1759.957550 -1770.033462 -1626.936937
77601    gdb_77602               CC1C2(C)CC=CC12C       1.80310    1.657130    1.592820   0.1737   90.84 -0.2193  0.0244  0.2437  1121.4437  0.205053 -351.168982 -351.159526 -351.158582 -351.202136  37.152 -2224.024928 -2238.533563 -2251.574456 -2069.088563
77602    gdb_77603               CC1C2(C)CC=CC12O       1.84037    1.660280    1.635070   1.3350   83.31 -0.2230  0.0203  0.2433  1072.0109  0.181317 -387.092595 -387.083349 -387.082405 -387.125598  36.073 -2039.758165 -2052.620845 -2064.475745 -1897.841985
77603    gdb_77604               CC1C2(C)OC=NC12C       1.84022    1.787020    1.664370   1.6356   78.71 -0.2350  0.0203  0.2553  1042.4545  0.169777 -403.163758 -403.154573 -403.153629 -403.197050  34.546 -1935.809417 -1947.821194 -1959.083098 -1800.451960
77604    gdb_77605               CC1C2(O)CC=CC12C       1.83936    1.660080    1.635840   1.3309   83.62 -0.2220  0.0211  0.2431  1072.6000  0.181296 -387.093197 -387.083940 -387.082996 -387.126220  36.098 -2040.135925 -2052.991702 -2064.846602 -1898.232295
77605    gdb_77606               CC1C2(O)CC=CC12O       1.88871    1.694010    1.654910   2.0247   75.79 -0.2271  0.0137  0.2407  1021.1930  0.157807 -423.015797 -423.006930 -423.005986 -423.048416  34.744 -1855.233496 -1866.556268 -1877.225176 -1726.191290
77606    gdb_77607               OC1C2(O)CC=CC12O       1.92969    1.720470    1.669710   3.0034   68.52 -0.2207 -0.0054  0.2152   971.7400  0.134212 -458.937329 -458.928718 -458.927774 -458.969817  33.447 -1669.660887 -1679.366569 -1688.849485 -1553.651416
77607    gdb_77608               CC12CCC1(C#C)C2O       2.12920    1.597370    1.276120   1.0511   84.27 -0.2281  0.0318  0.2599  1103.3396  0.156853 -385.833573 -385.824222 -385.823278 -385.867054  35.663 -1877.562149 -1888.581834 -1899.250742 -1749.316879
77608    gdb_77609               CC12CCC1(C#N)C2O       2.10546    1.619640    1.284830   3.8573   78.29 -0.2567  0.0164  0.2730  1079.3927  0.146852 -401.940649 -401.931726 -401.930781 -401.973900  33.409 -1796.149131 -1806.548210 -1816.623495 -1674.136909
77609    gdb_77610               CC12CNC1(C#N)C2N       2.05449    1.626950    1.298580   3.9626   78.17 -0.2219  0.0068  0.2287  1078.7822  0.147951 -398.094072 -398.084925 -398.083980 -398.127797  33.687 -1731.548335 -1741.806224 -1751.881509 -1609.473361
77610    gdb_77611               CC12CNC1(C#N)C2O       2.11329    1.647280    1.297860   4.2651   74.69 -0.2406  0.0041  0.2447  1054.6158  0.135379 -417.974142 -417.965359 -417.964414 -418.007303  32.670 -1668.562119 -1678.159869 -1687.642157 -1552.870794
77611    gdb_77612               CC12COC1(C#C)C2O       2.10196    1.647990    1.293470   0.9284   76.93 -0.2240  0.0105  0.2345  1063.9968  0.132766 -421.743726 -421.734636 -421.733691 -421.777111  34.057 -1684.849115 -1694.254847 -1703.737136 -1569.658543
77612    gdb_77613               CC12COC1(C#N)C2N       2.03722    1.647680    1.302890   3.8473   74.65 -0.2303 -0.0078  0.2225  1063.4065  0.135139 -417.967941 -417.958890 -417.957945 -418.001694  32.916 -1664.670935 -1674.100513 -1683.582802 -1549.351096
77613    gdb_77614               CC12COC1(C#N)C2O       2.08891    1.668720    1.304890   3.9199   71.09 -0.2485 -0.0092  0.2392  1038.9562  0.122677 -437.847694 -437.839049 -437.838105 -437.880780  31.849 -1601.485799 -1610.281593 -1619.171513 -1492.484976
77614    gdb_77615               CC12NCC1(C#N)C2N       2.08556    1.602130    1.290650   3.4644   78.46 -0.2301  0.0157  0.2458  1080.6110  0.147931 -398.097824 -398.088685 -398.087741 -398.131501  33.738 -1733.902748 -1744.165658 -1754.241570 -1611.797655
77615    gdb_77616               CC12NCC1(C#N)C2O       2.14901    1.620200    1.290250   3.9050   74.96 -0.2434  0.0121  0.2555  1056.3234  0.135412 -417.977673 -417.968913 -417.967969 -418.010788  32.676 -1670.777853 -1680.390036 -1689.872952 -1555.057663
77616    gdb_77617               CC12OCC1(C#C)C2O       2.22373    1.585430    1.273090   1.6687   76.86 -0.2291  0.0248  0.2539  1065.9959  0.132819 -421.749180 -421.740127 -421.739183 -421.782449  34.093 -1688.271549 -1697.700499 -1707.183415 -1573.008186
77617    gdb_77618               CC12OCC1(C#N)C2N       2.13661    1.591620    1.282100   2.0211   74.74 -0.2439  0.0101  0.2539  1065.3924  0.135172 -417.975422 -417.966406 -417.965461 -418.009005  32.967 -1669.365330 -1678.816871 -1688.299159 -1553.938815
77618    gdb_77619               CC12OCC1(C#N)C2O       2.20151    1.607980    1.283480   2.4193   71.18 -0.2575  0.0071  0.2646  1040.9776  0.122706 -437.854961 -437.846322 -437.845378 -437.888015  31.875 -1606.045907 -1614.845466 -1623.735386 -1497.025003
77619    gdb_77620               CC1C2(C)CCC12C#C       2.07606    1.410790    1.279770   0.9873   91.55 -0.2221  0.0408  0.2629  1183.6980  0.180676 -349.908770 -349.899181 -349.898237 -349.942448  36.918 -2061.082176 -2073.730247 -2085.585147 -1919.845588
77620    gdb_77621               CC1C2(C)CCC12C#N       2.07126    1.424200    1.291260   4.5276   85.43 -0.2573  0.0206  0.2779  1155.6260  0.170704 -366.017299 -366.008130 -366.007186 -366.050763  34.609 -1980.580929 -1992.603374 -2003.865278 -1845.587428
77621    gdb_77622               CC1C2(C)CNC12C#N       2.09338    1.450450    1.297760   4.0753   82.22 -0.2307  0.0071  0.2378  1131.8025  0.159080 -382.048348 -382.039229 -382.038285 -382.081860  34.009 -1851.460284 -1862.624925 -1873.293833 -1722.874278
77622    gdb_77623               CC1C2(C)COC12C#C       2.11852    1.459590    1.293760   2.0908   84.41 -0.2240  0.0170  0.2411  1138.4447  0.156504 -385.822296 -385.812935 -385.811990 -385.855922  35.272 -1870.485730 -1881.499140 -1892.167421 -1742.331449
77623    gdb_77624               CC1C2(C)COC12C#N       2.11333    1.472630    1.304640   4.8853   78.40 -0.2532 -0.0053  0.2480  1111.5409  0.146321 -401.927253 -401.918279 -401.917335 -401.960678  33.114 -1787.743021 -1798.110097 -1808.186009 -1665.839985
77624    gdb_77625               CC1C2(C)NCC12C#N       2.13358    1.428030    1.281560   3.7544   82.29 -0.2323  0.0171  0.2493  1134.9906  0.159233 -382.052886 -382.043799 -382.042855 -382.086331  33.998 -1854.307920 -1865.492641 -1876.161549 -1725.679870
77625    gdb_77626               CC1C2(C)OCC12C#C       2.18230    1.423910    1.267860   0.9294   84.21 -0.2268  0.0334  0.2602  1144.4364  0.156553 -385.827558 -385.818198 -385.817254 -385.861137  35.377 -1873.787682 -1884.801720 -1895.470628 -1745.603909
77626    gdb_77627               CC1C2(C)OCC12C#N       2.17668    1.437500    1.278740   3.2449   78.41 -0.2562  0.0116  0.2677  1116.3829  0.146501 -401.934586 -401.925643 -401.924699 -401.967947  33.102 -1792.344544 -1802.731073 -1812.806985 -1670.401348
77627    gdb_77628               CC1C2(N)CNC12C#N       2.12978    1.444890    1.308640   5.1373   79.29 -0.2250  0.0101  0.2351  1107.1314  0.148202 -398.093378 -398.084469 -398.083525 -398.126590  33.684 -1731.112843 -1741.520080 -1751.595992 -1608.715958
77628    gdb_77629               CC1C2(N)COC12C#N       2.15239    1.467810    1.316030   5.8040   75.39 -0.2391 -0.0028  0.2363  1086.2994  0.135373 -417.971828 -417.963060 -417.962116 -418.004950  32.813 -1667.110063 -1676.717226 -1686.200142 -1551.394266
77629    gdb_77630               CC1C2(O)CCC12C#C       2.10719    1.406850    1.283450   1.3908   84.76 -0.2115  0.0410  0.2524  1144.5796  0.156683 -385.831416 -385.821964 -385.821019 -385.865042  35.999 -1876.208612 -1887.164919 -1897.833200 -1748.054331
77630    gdb_77631               CC1C2(O)CCC12C#N       2.10320    1.420790    1.295790   4.4882   78.78 -0.2407  0.0204  0.2611  1116.0847  0.146813 -401.939791 -401.930826 -401.929882 -401.973114  33.575 -1795.610728 -1805.983452 -1816.059364 -1673.643687
77631    gdb_77632               CC1C2(O)CNC12C#C       2.14004    1.429170    1.292720   1.2635   81.54 -0.2045  0.0283  0.2328  1119.0796  0.145262 -401.864148 -401.854709 -401.853765 -401.898050  35.262 -1748.144065 -1758.219350 -1768.295262 -1626.540351
77632    gdb_77633               CC1C2(O)CNC12C#N       2.13424    1.441520    1.302540   4.1724   75.65 -0.2268  0.0067  0.2335  1092.1089  0.135259 -417.970228 -417.961277 -417.960333 -418.003691  32.962 -1666.106048 -1675.598377 -1685.081293 -1550.604232
77633    gdb_77634               CC1C2(O)COC12C#C       2.16235    1.454520    1.303260   2.6988   77.55 -0.2206  0.0161  0.2367  1096.6650  0.132542 -421.743009 -421.733782 -421.732837 -421.776636  34.311 -1684.399191 -1693.718955 -1703.201243 -1569.360476
77634    gdb_77635               CC1C2(O)COC12C#N       2.15691    1.463250    1.310930   5.4316   71.76 -0.2457 -0.0064  0.2393  1071.4203  0.122350 -437.847624 -437.838767 -437.837823 -437.881110  32.133 -1601.441874 -1610.104635 -1618.994555 -1492.692054
77635    gdb_77636               CN1C2(C)CCC12C#C       2.16167    1.431840    1.318260   1.3974   88.18 -0.2343  0.0336  0.2679  1146.3958  0.168585 -365.942019 -365.932605 -365.931660 -365.975538  36.081 -1933.342051 -1945.210757 -1956.472033 -1798.383063
77636    gdb_77637               CN1C2(C)CCC12C#N       2.15445    1.444980    1.330390   4.8894   82.16 -0.2591  0.0127  0.2718  1118.9856  0.158456 -382.049155 -382.040120 -382.039175 -382.082489  33.911 -1851.966684 -1863.184035 -1873.852316 -1723.268981
77637    gdb_77638               NC12CCC1(C#N)C2O       2.08103    1.672240    1.299210   5.9336   74.61 -0.2457  0.0181  0.2638  1050.2932  0.136563 -417.986169 -417.977706 -417.976762 -418.018913  32.384 -1676.109169 -1685.907723 -1695.390639 -1560.156174
77638    gdb_77639               NC12CNC1(C#N)C2O       2.19556    1.457070    1.300930   3.4721   72.69 -0.2244 -0.0018  0.2226  1060.3500  0.125110 -434.019587 -434.011205 -434.010261 -434.052315  31.975 -1548.475094 -1557.435295 -1566.325215 -1438.889432
77639    gdb_77640               NC12COC1(C#N)C2O       2.08659    1.716120    1.319630   6.2543   67.63 -0.2418 -0.0109  0.2309  1008.6517  0.112204 -453.892403 -453.884179 -453.883235 -453.925014  30.933 -1480.936928 -1489.107722 -1497.404646 -1378.015412
77640    gdb_77641               NC1C2(N)CCC12C#N       2.14565    1.414010    1.307890   5.2187   79.25 -0.2279  0.0224  0.2502  1105.2847  0.148808 -398.106230 -398.097301 -398.096357 -398.139377  34.017 -1739.177589 -1749.572276 -1759.648188 -1616.739915
77641    gdb_77642               NC1C2(N)CNC12C#N       2.17133    1.448700    1.311590   4.2603   76.23 -0.2210  0.0080  0.2290  1079.8059  0.137667 -414.138388 -414.129720 -414.128776 -414.171295  33.057 -1610.752852 -1620.422138 -1629.905054 -1494.541950
77642    gdb_77643               NC1C2(N)COC12C#N       2.19403    1.468500    1.319310   4.8258   72.35 -0.2298 -0.0056  0.2242  1059.8541  0.124730 -434.015593 -434.007009 -434.006065 -434.048496  32.273 -1545.968823 -1554.802267 -1563.692187 -1436.492975
77643    gdb_77644               NC1C2(O)CCC12C#N       2.14646    1.414640    1.302460   4.1901   75.58 -0.2368  0.0189  0.2557  1089.7524  0.136067 -417.983914 -417.975092 -417.974148 -418.017049  33.168 -1674.694137 -1684.267414 -1693.750330 -1558.986497
77644    gdb_77645               NC1C2(O)CNC12C#N       2.17545    1.442820    1.308140   3.4607   72.49 -0.2270  0.0043  0.2313  1064.8857  0.124719 -434.015027 -434.006307 -434.005363 -434.048199  32.341 -1545.613653 -1554.361756 -1563.251676 -1436.306605
77645    gdb_77646               NC1C2(O)COC12C#N       2.19758    1.462420    1.316930   4.6006   68.63 -0.2378 -0.0095  0.2283  1044.8792  0.111738 -453.891281 -453.882614 -453.881670 -453.924548  31.569 -1480.232863 -1488.125671 -1496.422595 -1377.722992
77646    gdb_77647               OC1C2(O)CCC12C#C       2.18335    1.423540    1.296340   1.8782   77.30 -0.2202  0.0342  0.2544  1092.1637  0.133605 -421.757098 -421.748150 -421.747206 -421.790183  34.372 -1693.240165 -1702.735004 -1712.217920 -1577.861340
77647    gdb_77648               OC1C2(O)CCC12C#N       2.20108    1.423160    1.307550   3.4057   71.79 -0.2479  0.0137  0.2616  1065.1439  0.123733 -437.866050 -437.857609 -437.856665 -437.898827  31.940 -1613.004354 -1621.928160 -1630.818080 -1503.809631
77648    gdb_77649               OC1C2(O)CNC12C#C       2.20620    1.458040    1.298120   1.1222   73.79 -0.2180  0.0189  0.2368  1065.9354  0.122367 -437.789898 -437.781116 -437.780172 -437.823033  33.325 -1565.218289 -1573.928114 -1582.818034 -1456.248214
77649    gdb_77650               OC1C2(O)CNC12C#N       2.20165    1.466540    1.307590   3.5585   68.14 -0.2423 -0.0035  0.2388  1040.1828  0.112149 -453.894872 -453.886484 -453.885540 -453.927782  31.155 -1482.486247 -1490.554131 -1498.851055 -1379.752356
77650    gdb_77651               OC1C2(O)COC12C#C       2.22586    1.477220    1.308280   1.4228   69.90 -0.2298  0.0048  0.2346  1045.8173  0.109328 -457.666306 -457.657565 -457.656621 -457.699418  32.709 -1499.934135 -1507.781135 -1516.078059 -1397.687191
77651    gdb_77652               OC1C2(O)COC12C#N       2.22058    1.482710    1.316560   4.3554   64.32 -0.2579 -0.0183  0.2396  1021.5111  0.099008 -473.769673 -473.761268 -473.760324 -473.802678  30.618 -1416.193687 -1423.362349 -1431.066277 -1320.256973
77652    gdb_77653               CC12CCC1(C=O)C2O       2.05338    1.549050    1.224220   2.8899   78.65 -0.2375 -0.0199  0.2176  1124.0840  0.157547 -423.011576 -423.002500 -423.001555 -423.044973  34.155 -1852.584781 -1863.776404 -1874.444684 -1724.030777
77653    gdb_77654               CC12CNC1(C=O)C2O       2.24024    1.647190    1.359850   2.8695   74.40 -0.2259 -0.0412  0.1847  1034.7241  0.146352 -439.053724 -439.045033 -439.044089 -439.086709  32.820 -1730.428859 -1740.972892 -1751.048804 -1607.993695
77654    gdb_77655               CC12COC1(C=O)C2O       2.13620    1.551320    1.238400   3.8911   71.67 -0.2343 -0.0287  0.2056  1083.9813  0.133337 -458.920725 -458.911895 -458.910950 -458.954013  32.597 -1659.241728 -1668.809985 -1678.292273 -1543.734263
77655    gdb_77656               CC12OCC1(C=O)C2O       2.10470    1.578440    1.238250   3.7229   71.04 -0.2371 -0.0248  0.2123  1078.7774  0.133336 -458.926409 -458.917516 -458.916572 -458.959757  32.736 -1662.808489 -1672.337213 -1681.820129 -1547.338675
77656    gdb_77657               CC1C2(C)CCC12C=O       2.07826    1.380380    1.244940   3.5025   85.76 -0.2372 -0.0156  0.2217  1189.3739  0.181073 -387.089849 -387.080420 -387.079476 -387.123649  35.460 -2038.035025 -2050.782871 -2062.637771 -1896.618970
77657    gdb_77658               CC1C2(C)COC12C=O       2.13570    1.429270    1.257520   4.6223   78.83 -0.2417 -0.0256  0.2161  1144.0293  0.156806 -423.001145 -422.991925 -422.990981 -423.034906  33.908 -1846.039234 -1857.140496 -1867.809404 -1717.713644
77658    gdb_77659               CC1C2(C)OCC12C=O       2.19043    1.396110    1.241800   2.9453   78.64 -0.2420 -0.0241  0.2179  1146.8623  0.156889 -423.008067 -422.998823 -422.997879 -423.041842  33.980 -1850.382851 -1861.469053 -1872.137961 -1722.066046
77659    gdb_77660               CC1C2(O)CCC12C=O       2.13818    1.371300    1.254040   3.0569   79.26 -0.2313 -0.0155  0.2158  1145.8789  0.157718 -423.015023 -423.006013 -423.005069 -423.048436  34.040 -1854.747804 -1865.980843 -1876.649751 -1726.203840
77660    gdb_77661               CC1C2(O)CNC12C=O       2.18225    1.411000    1.263530   4.0106   76.47 -0.2164 -0.0234  0.1930  1115.7699  0.145876 -439.047890 -439.038760 -439.037815 -439.081525  33.673 -1726.767971 -1737.036528 -1747.111813 -1604.740688
77661    gdb_77662               CC1C2(O)COC12C=O       2.19011    1.422440    1.266870   5.4127   72.07 -0.2420 -0.0255  0.2165  1100.3263  0.132879 -458.922555 -458.913456 -458.912512 -458.956383  32.907 -1660.390069 -1669.789526 -1679.272442 -1545.221460
77662    gdb_77663               CN1C2(C)CCC12C=O       2.16645    1.397610    1.289180   3.3311   82.20 -0.2409 -0.0250  0.2158  1149.9512  0.168835 -403.124191 -403.114848 -403.113904 -403.157939  34.822 -1910.980768 -1922.893399 -1934.155303 -1775.909456
77663    gdb_77664               OC1C2(O)CCC12C=O       2.19420    1.384670    1.263830   3.8703   72.05 -0.2346 -0.0221  0.2126  1095.9511  0.134035 -458.938227 -458.929451 -458.928507 -458.971437  32.859 -1670.224390 -1679.826533 -1689.309449 -1554.667980
77664    gdb_77665               OC1C2(O)CNC12C=O       2.24495    1.429480    1.274030   2.8489   68.81 -0.2324 -0.0339  0.1985  1062.6387  0.123197 -474.973322 -474.964973 -474.964029 -475.006155  31.523 -1543.642647 -1552.623556 -1561.513476 -1434.227040
77665    gdb_77666               OC1C2(O)COC12C=O       2.24992    1.440830    1.276050   4.0652   64.39 -0.2485 -0.0339  0.2146  1048.9105  0.109643 -494.844872 -494.836252 -494.835308 -494.878207  31.307 -1475.310055 -1483.232356 -1491.529280 -1372.947021
77666    gdb_77667                CC12CCCC1(C)C2O       2.14562    1.561380    1.308660   1.2903   85.27 -0.2334  0.0729  0.3063  1148.4291  0.205573 -388.301029 -388.291473 -388.290528 -388.334357  37.382 -2170.209756 -2184.655013 -2197.695278 -2015.126554
77667    gdb_77668                CC12CCCC1(O)C2O       2.24047    1.586210    1.323580   2.1961   77.97 -0.2259  0.0569  0.2828  1096.8278  0.182370 -424.225642 -424.216546 -424.215601 -424.258663  35.710 -1986.570502 -1999.526681 -2011.380953 -1844.409593
77668    gdb_77669                CC12CCOC1(C)C2O       2.18415    1.608320    1.338510   0.2892   78.03 -0.2129  0.0698  0.2827  1098.4221  0.181305 -424.219334 -424.209890 -424.208946 -424.252737  36.034 -1982.612175 -1995.349981 -2007.204881 -1840.690975
77669    gdb_77670                CC12COCC1(C)C2O       2.19218    1.582850    1.336030   1.5738   78.25 -0.2382  0.0660  0.3043  1098.3273  0.181619 -424.221023 -424.211649 -424.210705 -424.254346  35.714 -1983.672038 -1996.453769 -2008.308669 -1841.700637
77670    gdb_77671                CC12COCC1(O)C2O       2.29302    1.601570    1.346850   1.7552   71.00 -0.2359  0.0424  0.2783  1049.2070  0.158362 -460.142253 -460.133312 -460.132368 -460.175318  34.113 -1797.909921 -1809.185631 -1819.854539 -1668.891561
77671    gdb_77672                CC12OCCC1(O)C2O       2.29143    1.635900    1.345760   1.3674   70.60 -0.2107  0.0529  0.2636  1048.1718  0.157916 -460.142914 -460.133876 -460.132932 -460.176021  34.540 -1798.324705 -1809.539546 -1820.208454 -1669.332700
77672    gdb_77673                CC12OCOC1(C)C2O       2.27360    1.658370    1.352140   1.4996   71.04 -0.2325  0.0630  0.2955  1048.5341  0.157050 -460.142062 -460.132880 -460.131936 -460.175280  34.529 -1797.790067 -1808.914547 -1819.583455 -1668.867716
77673    gdb_77674                CC1C2(C)CCCC12C       1.75152    1.572190    1.511710   0.0620   92.52 -0.2426  0.0809  0.3235  1185.7441  0.228726 -352.374270 -352.364124 -352.363180 -352.408607  38.819 -2352.502376 -2368.355135 -2382.582020 -2184.937392
77674    gdb_77675                CC1C2(C)CCCC12O       1.79029    1.573560    1.550340   1.2877   85.21 -0.2407  0.0788  0.3195  1135.6314  0.205273 -388.299258 -388.289417 -388.288473 -388.333245  37.645 -2169.098438 -2183.364855 -2196.405747 -2014.428764
77675    gdb_77676                CC1C2(C)CCOC12C       1.73485    1.640710    1.623510   1.3623   85.44 -0.2255  0.0812  0.3067  1125.9155  0.204765 -388.296000 -388.286256 -388.285312 -388.329793  37.185 -2167.054013 -2181.381299 -2194.422191 -2012.262603
77676    gdb_77677                CC1C2(C)COCC12C       1.82920    1.619860    1.545750   1.5806   85.58 -0.2407  0.0813  0.3220  1126.7465  0.205244 -388.297600 -388.287973 -388.287029 -388.331060  36.948 -2168.058028 -2182.458732 -2195.499624 -2013.057657
77677    gdb_77678                CC1C2(C)COCC12O       1.87064    1.620200    1.584640   1.5951   78.26 -0.2448  0.0709  0.3157  1077.3038  0.181694 -424.220617 -424.211262 -424.210317 -424.253840  35.795 -1983.417270 -1996.210923 -2008.065196 -1841.383117
77678    gdb_77679                CC1C2(O)CCOC12C       1.76254    1.672320    1.640650   1.8862   78.31 -0.2275  0.0764  0.3039  1077.4778  0.181112 -424.219639 -424.210152 -424.209208 -424.253225  36.058 -1982.803566 -1995.514388 -2007.369288 -1840.997199
77679    gdb_77680                CC1C2(C)OCOC12C       1.75442    1.717670    1.684820   1.3633   78.33 -0.2348  0.0814  0.3162  1072.7410  0.180517 -424.221133 -424.211546 -424.210602 -424.254931  35.744 -1983.741064 -1996.389136 -2008.244036 -1842.067730
77680    gdb_77681                CC1C2(O)CCCC12O       1.83607    1.602230    1.569340   2.3074   77.55 -0.2263  0.0676  0.2939  1084.0181  0.181937 -424.223305 -424.213925 -424.212981 -424.256730  36.232 -1985.104014 -1997.881979 -2009.736879 -1843.196618
77681    gdb_77682                CC1C2(O)COCC12O       1.92794    1.637370    1.614240   2.4880   70.74 -0.2392  0.0554  0.2946  1025.4825  0.158156 -460.142499 -460.133538 -460.132594 -460.175302  34.475 -1798.064289 -1809.327448 -1819.996356 -1668.881521
77682    gdb_77683                CN1C2(C)COCC12C       1.88411    1.701230    1.555790   0.8684   82.42 -0.2170  0.0839  0.3009  1089.7700  0.193018 -404.334329 -404.324719 -404.323775 -404.367883  36.360 -2042.501634 -2056.023826 -2068.471722 -1893.937624
77683    gdb_77684                OC1C2(O)CCCC12O       1.88520    1.653740    1.574000   2.4046   70.82 -0.2316  0.0613  0.2928  1031.4452  0.158126 -460.144252 -460.135139 -460.134195 -460.177197  35.212 -1799.164312 -1810.332090 -1821.000998 -1670.070650
77684    gdb_77685                OC1C2(O)COCC12O       2.02127    1.668490    1.624660   2.1994   62.98 -0.2294  0.0454  0.2748   970.1114  0.135146 -496.065175 -496.056759 -496.055815 -496.097452  32.745 -1613.209550 -1623.036968 -1632.519884 -1496.811650
77685    gdb_77686              CC1(C)CC2(CC2)C1O       2.52949    1.307880    1.160290   1.4233   85.88 -0.2458  0.0721  0.3179  1225.8331  0.204192 -388.274671 -388.264920 -388.263976 -388.308468  38.280 -2153.669874 -2167.992767 -2181.033659 -1998.880974
77686    gdb_77687              CC1(C)CC2(CN2)C1O       2.55400    1.370490    1.129370   2.3061   82.56 -0.2379  0.0650  0.3029  1201.3360  0.192808 -404.310689 -404.301093 -404.300149 -404.344398  37.373 -2027.667322 -2041.198298 -2053.646194 -1879.200575
77687    gdb_77688              CC1(C)CC2(CO2)C1O       2.65233    1.351360    1.204480   1.9191   78.69 -0.2515  0.0716  0.3231  1158.5654  0.180333 -424.200831 -424.191443 -424.190499 -424.234315  36.418 -1971.001376 -1983.774322 -1995.629222 -1829.131004
77688    gdb_77689              CC1(C)OC2(CC2)C1O       2.50338    1.390730    1.190790   0.4784   78.91 -0.2293  0.0663  0.2956  1171.9076  0.179538 -424.203441 -424.193732 -424.192787 -424.237588  37.202 -1972.639175 -1985.210690 -1997.064963 -1831.184841
77689    gdb_77690              CC1(O)CC2(CC2)C1O       2.59660    1.326300    1.177330   1.1637   79.01 -0.2480  0.0710  0.3191  1170.7122  0.180369 -424.202250 -424.192691 -424.191747 -424.235830  37.266 -1971.891812 -1984.557453 -1996.412353 -1830.081680
77690    gdb_77691              CC1(O)CC2(CN2)C1O       2.67521    1.345620    1.197340   3.5559   75.10 -0.2424  0.0664  0.3087  1135.0405  0.169449 -440.246837 -440.237635 -440.236691 -440.280187  35.886 -1851.266384 -1863.266866 -1874.528770 -1715.689300
77691    gdb_77692              CC1(O)CC2(CO2)C1O       2.65906    1.355280    1.201460   2.0985   71.88 -0.2521  0.0605  0.3127  1119.0719  0.156155 -460.123040 -460.113689 -460.112745 -460.156560  35.704 -1785.853591 -1796.872022 -1807.540930 -1657.120747
77692    gdb_77693              CC1C2(CC2)CC1(C)C       2.44295    1.296420    1.142870   0.1803   92.94 -0.2565  0.0813  0.3378  1275.6478  0.227387 -352.346149 -352.336109 -352.335165 -352.380250  39.644 -2334.856195 -2350.775471 -2365.002355 -2167.143120
77693    gdb_77694              CC1C2(CC2)CC1(C)O       2.49454    1.306010    1.151080   1.2642   85.83 -0.2489  0.0761  0.3251  1225.8507  0.203827 -388.274976 -388.265212 -388.264268 -388.308759  38.487 -2153.861264 -2168.175999 -2181.216891 -1999.063579
77694    gdb_77695              CC1C2(CC2)OC1(C)C       2.42307    1.378400    1.172460   1.6056   85.82 -0.2201  0.0814  0.3015  1222.0781  0.203006 -388.276641 -388.266707 -388.265763 -388.311078  38.430 -2154.906067 -2169.114125 -2182.155017 -2000.518772
77695    gdb_77696              CC1C2(CN2)CC1(C)O       2.53539    1.322750    1.164200   0.7468   82.19 -0.2356  0.0684  0.3040  1195.0351  0.192582 -404.316957 -404.307320 -404.306376 -404.350681  37.607 -2031.600548 -2045.105797 -2057.553693 -1883.143214
77696    gdb_77697              CC1C2(CO2)CC1(C)C       2.52058    1.341170    1.113510   1.7492   85.45 -0.2547  0.0744  0.3291  1234.1243  0.203273 -388.271961 -388.262077 -388.261133 -388.306278  38.079 -2151.969324 -2166.208759 -2179.249651 -1997.506729
77697    gdb_77698              CC1C2(CO2)CC1(C)O       2.57310    1.335580    1.174940   1.1305   78.61 -0.2542  0.0726  0.3268  1171.0037  0.179538 -424.200963 -424.191311 -424.190366 -424.234870  37.021 -1971.084208 -1983.691491 -1995.545763 -1829.479272
77698    gdb_77699              CC1C2(CC2)CC13CC3       2.92301    1.273560    1.062870   0.0711   90.40 -0.2541  0.0860  0.3400  1254.4305  0.205223 -351.120934 -351.111875 -351.110931 -351.154794  35.926 -2193.874375 -2208.632132 -2221.673024 -2039.381032
77699    gdb_77700              CC1C2(CC2)CC11CO1       2.96651    1.285380    1.066040   1.7494   82.87 -0.2549  0.0737  0.3286  1210.3007  0.181391 -387.047259 -387.038490 -387.037546 -387.080593  34.240 -2011.309417 -2024.471418 -2036.326318 -1869.600942
77700    gdb_77701              CC1C2(CC2)OC13CC3       2.91218    1.347050    1.101150   1.5471   83.36 -0.2133  0.0787  0.2920  1196.9107  0.180780 -387.045546 -387.036680 -387.035736 -387.079025  34.750 -2010.234494 -2023.335627 -2035.190527 -1868.617008
77701    gdb_77702              CC1C2(CO2)CC11CO1       3.09359    1.299040    1.075820   0.6313   75.62 -0.2574  0.0573  0.3147  1162.5951  0.157223 -422.972187 -422.963589 -422.962645 -423.005631  32.697 -1827.867829 -1839.359401 -1850.028309 -1699.343318
77702    gdb_77703              C1CC12CC3(C2O)CC3       3.03404    1.291780    1.087150   1.4331   83.59 -0.2483  0.0777  0.3260  1199.6928  0.182237 -387.049633 -387.040953 -387.040009 -387.082802  34.426 -2012.799123 -2026.016973 -2037.871873 -1870.987109
77703    gdb_77704              OC1C2(CC2)CC11CN1       3.05381    1.299750    1.090510   1.3635   79.90 -0.2400  0.0687  0.3087  1174.1994  0.171119 -403.091496 -403.083001 -403.082057 -403.124452  33.466 -1890.464361 -1902.909120 -1914.171024 -1754.896062
77704    gdb_77705              OC1C2(CC2)CC11CO1       3.06234    1.312100    1.096540   0.8041   76.20 -0.2444  0.0548  0.2992  1152.4774  0.157878 -422.972094 -422.963475 -422.962531 -423.005259  33.080 -1827.809470 -1839.287865 -1849.956773 -1699.109884
77705    gdb_77706            C1CC12C(C3(O2)CC3)O       3.01899    1.357570    1.119180   0.4241   76.52 -0.2233  0.0747  0.2980  1147.1442  0.157584 -422.971685 -422.963159 -422.962215 -423.004763  33.319 -1827.552819 -1839.089572 -1849.758480 -1698.798640
77706    gdb_77707              OC1C2(CN2)CC11CN1       3.14599    1.305820    1.093230   1.0410   76.36 -0.2439  0.0533  0.2971  1149.0183  0.159873 -419.132634 -419.124294 -419.123350 -419.165582  32.518 -1767.674655 -1779.327497 -1789.996405 -1638.478710
77707    gdb_77708              OC1C2(CN2)CC11CO1       3.16278    1.307180    1.090760   0.9738   72.44 -0.2502  0.0451  0.2953  1132.7194  0.147009 -439.014434 -439.006174 -439.005230 -439.047292  31.861 -1705.774030 -1716.588520 -1726.664432 -1583.259173
77708    gdb_77709              OC1C2(CO2)CC11CO1       3.20122    1.342440    1.125270   2.2522   68.63 -0.2492  0.0473  0.2965  1093.6137  0.134295 -458.897646 -458.889579 -458.888635 -458.930244  31.003 -1644.759447 -1654.806494 -1664.289410 -1528.819002
77709    gdb_77710               CC1C23CC=CC12CO3       2.28906    1.973750    1.585470   1.6227   79.18 -0.2208  0.0092  0.2299   958.9689  0.160261 -385.840119 -385.832618 -385.831674 -385.871505  30.388 -1881.669823 -1893.850400 -1904.519308 -1752.109922
77710    gdb_77711               CC1C23CCC12C=CC3       2.67081    1.605770    1.497280   0.1754   87.08 -0.2117  0.0220  0.2338  1034.2054  0.184289 -349.928173 -349.920395 -349.919451 -349.959765  31.998 -2073.257733 -2087.042223 -2098.897123 -1930.712161
77711    gdb_77712               CC1C23CCC12N=CO3       2.77182    1.727200    1.568510   1.4057   74.31 -0.2217  0.0104  0.2321   948.8079  0.148854 -401.907356 -401.900011 -401.899067 -401.938652  29.477 -1775.257474 -1786.646762 -1796.722674 -1652.018471
77712    gdb_77713               CC1C23COC12C=CC3       2.83970    1.625310    1.523220   1.8335   79.52 -0.2205  0.0082  0.2286   987.4346  0.160303 -385.841491 -385.833980 -385.833036 -385.872928  30.344 -1882.530765 -1894.705067 -1905.373975 -1753.002867
77713    gdb_77714               OC1C23CC=CC12CO3       2.40301    1.970910    1.625440   2.4129   71.82 -0.2212 -0.0049  0.2163   904.5914  0.136558 -421.761337 -421.754111 -421.753167 -421.792484  29.167 -1695.900176 -1706.475585 -1715.958501 -1579.305239
77714    gdb_77715               OC1C23CCC12C=CC3       2.76426    1.620670    1.533400   1.1670   79.79 -0.2116  0.0181  0.2298   978.3274  0.160862 -385.853100 -385.845648 -385.844704 -385.884370  30.685 -1889.815517 -1902.026842 -1912.695750 -1760.182825
77715    gdb_77716               OC1C23CCC12N=CN3       2.86356    1.710850    1.593590   1.6890   71.39 -0.2108  0.0219  0.2327   914.4229  0.137209 -417.954980 -417.947328 -417.946384 -417.986602  30.075 -1656.537791 -1666.845254 -1676.328170 -1539.880731
77716    gdb_77717               OC1C23CCC12N=CO3       2.85728    1.747740    1.606510   2.0785   67.01 -0.2243  0.0046  0.2289   894.0543  0.125308 -437.829544 -437.822500 -437.821556 -437.860549  28.223 -1590.096511 -1599.896946 -1608.786866 -1479.789841
77717    gdb_77718               OC1C23COC12C=CC3       2.96486    1.631660    1.554480   2.0781   71.77 -0.2293  0.0000  0.2293   932.6442  0.137089 -421.765041 -421.757993 -421.757048 -421.796041  28.751 -1698.224469 -1708.911575 -1718.393863 -1581.537288
77718    gdb_77719                CC1C23CCC12CCC3       2.50077    1.552270    1.437180   0.3176   88.66 -0.2172  0.0851  0.3024  1095.8043  0.208353 -351.137876 -351.129776 -351.128832 -351.169760  33.486 -2204.505633 -2219.865171 -2232.906063 -2048.772332
77719    gdb_77720                CC1C23CCC12COC3       2.57995    1.596580    1.449500   1.4970   81.53 -0.2285  0.0803  0.3088  1044.6732  0.184546 -387.057158 -387.049299 -387.048355 -387.088943  31.749 -2017.521129 -2031.254163 -2043.109063 -1874.840642
77720    gdb_77721                CC1C23CCC12OCC3       2.56518    1.606230    1.472380   1.2868   81.28 -0.2085  0.0826  0.2910  1044.2291  0.183972 -387.052218 -387.044234 -387.043290 -387.084147  32.180 -2014.421234 -2028.075830 -2039.930730 -1871.831109
77721    gdb_77722                CC1C23CCC12OCO3       2.74419    1.637160    1.509380   1.1605   73.89 -0.2231  0.0716  0.2948   990.0653  0.159413 -422.969340 -422.961549 -422.960605 -423.001166  30.842 -1826.081310 -1838.079283 -1848.748191 -1696.541490
77722    gdb_77723                CC1C23COC12CCC3       2.63878    1.574080    1.462700   1.7323   81.21 -0.2211  0.0678  0.2889  1047.4551  0.184331 -387.052812 -387.044947 -387.044003 -387.084585  31.914 -2014.793975 -2028.523244 -2040.378144 -1872.105958
77723    gdb_77724                CC1C23CCOC12CO3       2.20831    1.997580    1.564180   1.0566   73.83 -0.2244  0.0513  0.2757   964.3397  0.159668 -422.963240 -422.955446 -422.954502 -422.995193  30.639 -1822.253506 -1834.249595 -1844.918503 -1692.793379
77724    gdb_77725                CC1C23COC12COC3       2.73013    1.614350    1.473580   1.2286   74.18 -0.2342  0.0508  0.2850   997.9466  0.160507 -422.969660 -422.962035 -422.961090 -423.001340  30.177 -1826.282113 -1838.384252 -1849.052532 -1696.650677
77725    gdb_77726                CN1C23CCC12COC3       2.65202    1.637830    1.508010   2.5029   78.72 -0.2262  0.0698  0.2960  1007.4024  0.172242 -403.088523 -403.080720 -403.079776 -403.120294  31.110 -1888.598777 -1901.477772 -1912.739676 -1752.286880
77726    gdb_77727                OC1C23CCC12CCC3       2.60296    1.555410    1.468360   1.4714   81.16 -0.2169  0.0728  0.2897  1040.8188  0.184702 -387.061777 -387.053920 -387.052976 -387.093450  32.310 -2020.419593 -2034.153882 -2046.008782 -1877.668825
77727    gdb_77728                OC1C23CCC12COC3       2.68729    1.599750    1.480910   1.4904   74.13 -0.2278  0.0661  0.2940   989.8756  0.160907 -422.980548 -422.972938 -422.971994 -423.012116  30.563 -1833.114431 -1845.225983 -1855.894891 -1703.412714
77728    gdb_77729                OC1C23CCC12OCC3       2.74515    1.584270    1.499370   0.6130   73.90 -0.2165  0.0664  0.2829   989.3941  0.160283 -422.976135 -422.968413 -422.967469 -423.007890  30.949 -1830.345234 -1842.386504 -1853.055412 -1700.760861
77729    gdb_77730                OC1C23CCC12OCO3       2.81203    1.659230    1.541870   1.3518   66.57 -0.2254  0.0609  0.2863   934.7419  0.136110 -458.892341 -458.884908 -458.883964 -458.923805  29.462 -1641.430512 -1651.875399 -1661.358315 -1524.778472
77730    gdb_77731                OC1C23CCOC12CN3       2.32074    1.972460    1.612770   0.8994   70.28 -0.2179  0.0558  0.2738   924.0420  0.149200 -439.012038 -439.004628 -439.003684 -439.043501  29.862 -1704.270518 -1715.618391 -1725.694303 -1580.880286
77731    gdb_77732                OC1C23COC12CCC3       2.76001    1.575460    1.492160   2.1416   73.37 -0.2327  0.0507  0.2834   992.3926  0.160991 -422.975750 -422.968315 -422.967371 -423.007128  30.392 -1830.103643 -1842.325008 -1852.993916 -1700.282699
77732    gdb_77733                OC1C23CCOC12CO3       2.31948    2.009320    1.614140   1.8819   66.33 -0.2265  0.0404  0.2669   905.3300  0.136385 -458.885247 -458.877914 -458.876970 -458.916711  29.105 -1636.978963 -1647.486601 -1656.969517 -1520.326923
77733    gdb_77734                OC1C23COC12COC3       2.85862    1.612880    1.501260   1.3552   66.49 -0.2455  0.0358  0.2813   943.9816  0.137073 -458.891493 -458.884258 -458.883314 -458.922820  28.733 -1640.898384 -1651.467519 -1660.950435 -1524.160375
77734    gdb_77735             CC12C3CC=C(C13)C2O       2.33454    1.989210    1.364430   1.7578   82.55 -0.2124 -0.0338  0.1786   999.6879  0.159009 -385.796476 -385.788673 -385.787729 -385.828166  31.665 -1854.283447 -1866.274517 -1876.943425 -1724.914309
77735    gdb_77736             CC12C3CN=C(C1O)N23       2.41795    2.114020    1.389080   2.4498   73.68 -0.2494 -0.0493  0.2001   948.0023  0.136382 -417.915106 -417.907724 -417.906780 -417.946564  29.292 -1631.516497 -1641.993388 -1651.476304 -1514.756525
77736    gdb_77737               CC12C3N1CC=C3C2O       2.31660    2.111190    1.418660   1.9427   79.14 -0.2058 -0.0381  0.1677   961.5456  0.146573 -401.825888 -401.817867 -401.816923 -401.857905  31.426 -1724.135571 -1735.100663 -1745.176575 -1601.349002
77737    gdb_77738               CC1C2=CCC3C2C13C       2.28707    1.962390    1.349700   1.0846   89.50 -0.2029 -0.0246  0.1783  1048.2130  0.182096 -349.864989 -349.856754 -349.855810 -349.897040  33.265 -2033.609204 -2047.106923 -2058.961823 -1891.351659
77738    gdb_77739               CC1C2=CCC3C2C13O       2.30729    1.994110    1.358480   1.7090   82.02 -0.2071 -0.0297  0.1773  1002.2429  0.158611 -385.789266 -385.781404 -385.780459 -385.820928  32.028 -1849.759108 -1861.713154 -1872.381434 -1720.372399
77739    gdb_77740               CC1C2=CCN3C2C13C       2.27940    2.051410    1.389020   1.1863   85.53 -0.2050 -0.0384  0.1666  1013.9503  0.170040 -365.897530 -365.889342 -365.888398 -365.929582  32.686 -1905.424803 -1918.062835 -1929.324739 -1769.545260
77740    gdb_77741               OC1C2=CCC3C2C13O       2.36362    2.031030    1.389330   1.1858   75.38 -0.2075 -0.0301  0.1775   949.5138  0.135047 -421.717765 -421.709963 -421.709018 -421.749629  30.864 -1668.558354 -1678.772318 -1688.254606 -1552.413340
77741    gdb_77742             CC12C(O)C1C(=O)C2O       2.07451    1.521400    1.489410   4.0804   69.27 -0.2306 -0.0175  0.2131  1033.1102  0.134327 -458.948773 -458.940104 -458.939160 -458.981698  32.931 -1676.842100 -1686.511386 -1695.994302 -1561.106850
77742    gdb_77743             CC1C(=O)C2C(O)C12C       1.97930    1.512460    1.435150   3.0677   76.68 -0.2339 -0.0071  0.2268  1092.0671  0.156988 -423.021834 -423.012505 -423.011561 -423.055418  34.945 -1859.021768 -1870.054631 -1880.723539 -1730.585108
77743    gdb_77744             CC1C(=O)C2C(O)C12O       1.99722    1.540450    1.430730   3.7022   70.03 -0.2365 -0.0092  0.2273  1046.3652  0.133215 -458.943452 -458.934378 -458.933433 -458.976795  33.882 -1673.503125 -1682.918270 -1692.400558 -1558.030173
77744    gdb_77745             CC1C(=O)C2N(C)C12C       1.99169    1.538290    1.402050   2.5976   80.30 -0.2234 -0.0179  0.2055  1112.2478  0.168456 -403.124809 -403.115246 -403.114302 -403.158700  35.467 -1911.368569 -1923.143148 -1934.405052 -1776.386990
77745    gdb_77746             CC1C2C(=O)C(C)C12C       1.89032    1.506620    1.384580   3.3539   83.75 -0.2317 -0.0066  0.2252  1150.7141  0.180598 -387.094657 -387.085024 -387.084080 -387.128558  36.191 -2041.052089 -2053.671922 -2065.526822 -1899.699411
77746    gdb_77747             CC1C2C(=O)C(C)C12O       1.91213    1.535030    1.382020   3.8882   76.79 -0.2318 -0.0081  0.2237  1103.9666  0.156728 -423.016578 -423.007124 -423.006180 -423.050368  35.210 -1855.723581 -1866.678005 -1877.346913 -1727.416188
77747    gdb_77748             CC1C2C(=O)C(O)C12C       1.97294    1.515730    1.427310   2.4023   76.92 -0.2288 -0.0145  0.2143  1094.1786  0.157014 -423.020226 -423.010822 -423.009878 -423.053957  34.955 -1858.012733 -1868.998533 -1879.667441 -1729.668318
77748    gdb_77749             CC1C2C(=O)C(O)C12O       2.00134    1.537180    1.433160   2.5831   69.39 -0.2325 -0.0182  0.2143  1046.0410  0.133153 -458.941877 -458.932644 -458.931700 -458.975510  33.940 -1672.514798 -1681.830169 -1691.313085 -1557.223824
77749    gdb_77750             CC1C2C(=O)N(C)C12C       1.97398    1.619230    1.385680   3.9033   80.40 -0.2278  0.0199  0.2477  1106.7136  0.169314 -403.154245 -403.144683 -403.143739 -403.188137  35.209 -1929.839924 -1941.615130 -1952.877034 -1794.858973
77750    gdb_77751             CC1N2C(=N)C(O)C12C       1.98547    1.606290    1.423640   3.3028   77.24 -0.2387  0.0010  0.2397  1078.8140  0.157798 -419.168276 -419.158946 -419.158001 -419.201826  34.931 -1790.040331 -1801.071939 -1811.740220 -1661.222146
77751    gdb_77752             CC1N2C(=O)C(C)C12C       1.92684    1.595260    1.414360   4.0908   79.34 -0.2371 -0.0047  0.2324  1109.8587  0.168930 -403.145543 -403.136018 -403.135074 -403.179320  35.413 -1924.379340 -1936.177764 -1947.439669 -1789.326226
77752    gdb_77753             CC1N2C(=O)C(O)C12C       2.01177    1.596030    1.465820   3.0384   72.50 -0.2362 -0.0136  0.2226  1053.0843  0.145297 -439.069102 -439.059803 -439.058859 -439.102691  34.210 -1740.078692 -1750.241200 -1760.317112 -1618.022544
77753    gdb_77754             CN1C(=O)C2C(O)C12C       2.07629    1.631100    1.441530   3.3285   73.16 -0.2318  0.0145  0.2462  1045.2428  0.145840 -439.078808 -439.069565 -439.068620 -439.112388  33.871 -1746.169294 -1756.366943 -1766.442228 -1624.107499
77754    gdb_77755             CN1C2C(=O)C(O)C12C       2.08272    1.544910    1.449850   1.6757   73.50 -0.2248 -0.0263  0.1985  1055.6863  0.144800 -439.049458 -439.040081 -439.039136 -439.083274  34.273 -1727.751905 -1737.865468 -1747.940752 -1605.838202
77755    gdb_77756             CC1(C)C2C(O)C1C2=O       2.25178    1.786680    1.156320   2.6543   76.20 -0.2369  0.0027  0.2396  1087.9779  0.157181 -422.983124 -422.974186 -422.973242 -423.016016  34.614 -1834.730894 -1846.009114 -1856.678022 -1705.859999
77756    gdb_77757             CC1(O)C2C(O)C1C2=O       2.32104    1.812980    1.180380   3.5231   69.14 -0.2358  0.0062  0.2420  1036.4969  0.133548 -458.914396 -458.905823 -458.904879 -458.946832  33.404 -1655.270223 -1664.999750 -1674.482666 -1539.228121
77757    gdb_77758             CC1C2C(=O)C1C2(C)C       2.42125    1.623810    1.128180   3.0555   83.45 -0.2361  0.0157  0.2519  1158.3656  0.180717 -387.065974 -387.056748 -387.055804 -387.099141  35.819 -2023.053248 -2035.928478 -2047.783378 -1881.239979
77758    gdb_77759             CC1C2C(=O)C1C2(C)O       2.48505    1.644670    1.147690   4.0913   76.25 -0.2354  0.0190  0.2544  1107.7356  0.157074 -422.995490 -422.986591 -422.985647 -423.028274  34.626 -1842.490671 -1853.793363 -1864.462271 -1713.552004
77759    gdb_77760             CN1C2C(=O)C1C2(C)C       2.11268    1.850730    1.140290   3.6582   81.07 -0.2177  0.0118  0.2295  1127.4737  0.167835 -403.072236 -403.062693 -403.061749 -403.106497  35.607 -1878.378538 -1890.165667 -1901.427571 -1743.629138
77760    gdb_77761             CN1C2C(=O)C1C2(C)O       2.16746    1.874880    1.161150   4.6149   74.18 -0.2233  0.0113  0.2346  1077.9258  0.144078 -439.002808 -438.993589 -438.992645 -439.036567  34.471 -1698.478610 -1708.691319 -1718.767231 -1576.529139
77761    gdb_77762             CC1C2C(=O)C1C21CC1       2.74615    1.513890    1.135720   3.0114   81.13 -0.2383  0.0144  0.2527  1124.8320  0.158583 -385.840266 -385.832147 -385.831203 -385.872601  32.010 -1881.762067 -1893.554843 -1904.223751 -1752.797672
77762    gdb_77763             CC1C2C(=O)C1C21CN1       2.80759    1.517970    1.145070   3.6824   77.29 -0.2429  0.0088  0.2517  1098.2026  0.147416 -401.881589 -401.873653 -401.872709 -401.913777  31.089 -1759.088450 -1770.106880 -1780.182792 -1636.409185
77763    gdb_77764             CC1C2C(=O)C1C21CO1       2.86419    1.517170    1.151220   4.1975   73.28 -0.2474  0.0037  0.2511  1077.7044  0.134749 -421.764393 -421.756582 -421.755637 -421.796490  30.320 -1697.817843 -1708.026160 -1717.508448 -1581.819040
77764    gdb_77765             CN1C2C(=O)C1C21CC1       2.19971    1.897790    1.185530   3.6575   77.77 -0.2261  0.0023  0.2284  1064.4316  0.146294 -401.853671 -401.845603 -401.844659 -401.885964  31.499 -1741.569653 -1752.505253 -1762.581165 -1618.956277
77765    gdb_77766             CN1C2C(=O)C1C21CN1       2.22615    1.913250    1.195820   4.0263   74.06 -0.2368 -0.0050  0.2318  1039.4535  0.134993 -417.895257 -417.887331 -417.886387 -417.927479  30.622 -1619.061071 -1629.196597 -1638.679513 -1502.780516
77766    gdb_77767             CN1C2C(=O)C1C21CO1       2.24536    1.921790    1.201990   4.3560   70.12 -0.2458 -0.0116  0.2342  1020.7544  0.122258 -437.778012 -437.770192 -437.769248 -437.810181  29.871 -1557.759717 -1567.073206 -1575.963126 -1448.183468
77767    gdb_77768             OC1C2C(=O)C1C21CC1       2.78009    1.543440    1.153830   3.9453   73.65 -0.2391  0.0151  0.2542  1068.2104  0.135024 -421.764594 -421.756765 -421.755821 -421.796664  30.768 -1697.943973 -1708.140994 -1717.623910 -1581.928226
77768    gdb_77769             OC1C2C(=O)C1C21CN1       2.84711    1.547070    1.163670   4.7635   69.88 -0.2438  0.0094  0.2532  1041.8245  0.123818 -437.804917 -437.797274 -437.796330 -437.836836  29.852 -1574.642847 -1584.067404 -1592.957324 -1464.909720
77769    gdb_77770             OC1C2C(=O)C1C21CO1       2.90906    1.545940    1.170570   4.8928   65.94 -0.2483  0.0042  0.2525  1021.2657  0.111096 -457.686907 -457.679384 -457.678440 -457.718740  29.103 -1512.861448 -1521.472754 -1529.769678 -1409.811920
77770    gdb_77771              CC12C=CC(=O)C1C2O       2.45081    1.532500    1.333670   3.7150   75.05 -0.2400 -0.0601  0.1799  1038.6053  0.135360 -421.841146 -421.833011 -421.832067 -421.873469  31.474 -1745.981042 -1755.986045 -1765.468961 -1630.124055
77771    gdb_77772              CC1C2C(=O)C=CC12C       2.35930    1.532090    1.307200   3.7313   82.01 -0.2341 -0.0501  0.1840  1088.9661  0.158966 -385.918431 -385.909946 -385.909002 -385.951072  32.802 -1930.811308 -1942.374416 -1953.043324 -1802.038931
77772    gdb_77773              CC1C2C(=O)C=CC12O       2.38924    1.553160    1.317410   4.2145   74.31 -0.2386 -0.0562  0.1824  1039.3688  0.135161 -421.838093 -421.829869 -421.828925 -421.870489  31.729 -1744.065257 -1754.014412 -1763.497328 -1628.254078
77773    gdb_77774              CC1N2C(=O)C=CC12C       2.44247    1.648990    1.368090   4.4499   78.22 -0.2449 -0.0500  0.1949  1033.1107  0.147193 -401.969587 -401.961263 -401.960319 -402.002078  31.868 -1814.307987 -1825.082944 -1835.158856 -1691.818857
77774    gdb_77775              CN1C2C(=O)C=CC12C       2.52054    1.537080    1.342050   3.2113   78.40 -0.2306 -0.0645  0.1660  1051.4668  0.146747 -401.946878 -401.938459 -401.937515 -401.979479  32.151 -1800.057885 -1810.773228 -1820.849140 -1677.637781
77775    gdb_77776              OC1C2C(=O)C=CC12O       2.51242    1.563340    1.350030   3.1304   67.05 -0.2436 -0.0575  0.1861   985.3656  0.111436 -457.760387 -457.752427 -457.751483 -457.792616  30.468 -1558.970809 -1567.307894 -1575.604818 -1456.169775
77776    gdb_77777              CC1C2C(=N)OC12C#C       2.60466    1.445340    1.097830   2.5531   79.82 -0.2530 -0.0049  0.2481  1122.2756  0.122287 -400.688381 -400.679948 -400.679004 -400.721323  31.915 -1638.191311 -1647.120764 -1656.010684 -1529.356150
77777    gdb_77778              CC1C2C(=N)OC12C#N       2.60725    1.452740    1.102620   3.1498   73.80 -0.2841 -0.0269  0.2572  1095.7804  0.111973 -416.790473 -416.782419 -416.781474 -416.823204  29.815 -1553.650788 -1561.928887 -1570.225183 -1451.060597
77778    gdb_77779              CC1C2C(=O)CC12C#C       2.56243    1.362200    1.057540   2.8291   82.13 -0.2452 -0.0230  0.2223  1163.4382  0.133868 -384.652528 -384.643945 -384.643000 -384.685577  32.832 -1764.297402 -1774.021909 -1783.504197 -1649.152010
77779    gdb_77780              CC1C2C(=O)CC12C#N       2.58856    1.363150    1.062680   2.9609   75.90 -0.2651 -0.0421  0.2230  1135.5270  0.123741 -400.757893 -400.749713 -400.748769 -400.790719  30.598 -1681.810716 -1690.898929 -1699.788849 -1572.902764
77780    gdb_77781              CC1C2C(=O)NC12C#C       2.75338    1.370560    1.073580   3.4934   77.86 -0.2428 -0.0082  0.2346  1130.5181  0.122697 -400.710553 -400.702144 -400.701200 -400.743355  32.034 -1652.104440 -1661.048953 -1669.938873 -1543.181428
77781    gdb_77782              CC1C2C(=O)OC12C#C       2.61155    1.452260    1.099930   4.1330   74.16 -0.2613 -0.0170  0.2443  1101.1922  0.110327 -420.591295 -420.583070 -420.582126 -420.624069  30.837 -1589.539910 -1597.711333 -1606.008257 -1487.336892
77782    gdb_77783              CC1C2C(=O)OC12C#N       2.61870    1.458400    1.104810   4.0984   68.34 -0.2981 -0.0394  0.2586  1074.8585  0.099938 -436.692422 -436.684537 -436.683593 -436.725056  28.787 -1504.393842 -1511.889437 -1519.593365 -1408.480346
77783    gdb_77784              CC1N2C(=N)CC12C#N       2.83710    1.368090    1.093850   4.5254   77.07 -0.2649 -0.0259  0.2390  1113.9751  0.124009 -396.902252 -396.894002 -396.893057 -396.935087  30.735 -1611.522178 -1620.565838 -1629.455130 -1502.259684
77784    gdb_77785              CC1N2C(=O)CC12C#C       2.82725    1.369120    1.091490   3.7357   77.78 -0.2491 -0.0221  0.2270  1119.8794  0.121860 -400.699124 -400.690604 -400.689660 -400.732099  32.116 -1644.932640 -1653.807500 -1662.697420 -1536.118187
77785    gdb_77786              CC1N2C(=O)CC12C#N       2.84229    1.374080    1.096390   3.8237   71.77 -0.2713 -0.0420  0.2293  1092.6449  0.111592 -416.802144 -416.794005 -416.793061 -416.834913  29.978 -1560.974446 -1569.199206 -1577.496130 -1458.408100
77786    gdb_77787              CN1C2C(=O)CC12C#C       2.76487    1.360020    1.082910   2.0889   78.60 -0.2375 -0.0336  0.2039  1126.4691  0.121700 -400.678875 -400.670398 -400.669454 -400.711878  32.003 -1632.226210 -1641.128053 -1650.017973 -1523.429327
77787    gdb_77788              CN1C2C(=O)CC12C#N       2.78583    1.361730    1.087240   2.8179   72.44 -0.2571 -0.0530  0.2040  1099.7682  0.111401 -416.782755 -416.774626 -416.773682 -416.815599  29.922 -1548.807674 -1557.038709 -1565.335633 -1446.288391
77788    gdb_77789              NC1C2C(=N)OC12C#N       2.66484    1.452720    1.104170   2.5397   71.03 -0.2577 -0.0284  0.2293  1070.6731  0.101109 -432.833345 -432.825416 -432.824472 -432.865950  29.405 -1431.949183 -1439.416540 -1447.120468 -1335.657299
77789    gdb_77790              NC1C2C(=O)OC12C#N       2.66767    1.460380    1.107060   3.3543   65.66 -0.2683 -0.0410  0.2273  1049.8547  0.089028 -452.735356 -452.727596 -452.726652 -452.767858  28.389 -1382.731142 -1389.415995 -1396.526927 -1293.112189
77790    gdb_77791              OC1C2C(=N)NC12C#N       2.90553    1.377720    1.101350   3.4781   70.15 -0.2665 -0.0244  0.2421  1069.0884  0.101022 -432.834744 -432.826799 -432.825855 -432.867335  29.473 -1432.827068 -1440.284385 -1447.988313 -1336.526399
77791    gdb_77792              OC1C2C(=N)OC12C#C       2.66593    1.458720    1.115110   2.2333   72.52 -0.2579 -0.0141  0.2438  1071.1604  0.098865 -436.609826 -436.601856 -436.600911 -436.642250  30.454 -1452.564108 -1460.006365 -1467.709666 -1356.518836
77792    gdb_77793              OC1C2C(=N)OC12C#N       2.66782    1.465740    1.119040   1.8702   66.68 -0.2835 -0.0366  0.2469  1045.6073  0.088440 -452.710693 -452.703063 -452.702119 -452.742962  28.422 -1367.254887 -1374.021317 -1381.132249 -1277.489725
77793    gdb_77794              OC1C2C(=O)CC12C#C       2.68629    1.367450    1.079590   2.6261   74.90 -0.2481 -0.0247  0.2234  1108.6332  0.110157 -420.576747 -420.568440 -420.567496 -420.609552  31.585 -1580.410909 -1588.530876 -1596.827800 -1478.227344
77794    gdb_77795              OC1C2C(=O)CC12C#N       2.72291    1.367120    1.085460   3.1302   68.74 -0.2667 -0.0438  0.2229  1080.8604  0.099931 -436.681239 -436.673319 -436.672375 -436.713838  29.398 -1497.376409 -1504.850041 -1512.553969 -1401.440950
77795    gdb_77796              OC1C2C(=O)NC12C#C       2.92644    1.371970    1.096240   3.1268   70.54 -0.2493 -0.0134  0.2359  1075.9968  0.099112 -436.633220 -436.625095 -436.624151 -436.665780  30.701 -1467.244054 -1474.589047 -1482.292975 -1371.284123
77796    gdb_77797              OC1C2C(=O)OC12C#C       2.73150    1.455990    1.114630   4.5138   67.06 -0.2663 -0.0217  0.2446  1051.7468  0.086569 -456.509926 -456.501979 -456.501035 -456.542434  29.584 -1402.146898 -1408.715034 -1415.825966 -1312.891900
77797    gdb_77798              CC1C2C(=N)OC12C=O       2.38512    1.508970    1.110540   3.5270   73.59 -0.2627 -0.0458  0.2170  1110.5990  0.122576 -437.866473 -437.858170 -437.857226 -437.899574  30.550 -1613.269791 -1622.280192 -1631.170112 -1504.278380
77798    gdb_77799              CC1C2C(=O)CC12C=O       2.34197    1.418190    1.062070   3.4784   75.72 -0.2546 -0.0481  0.2065  1154.0318  0.134067 -421.832990 -421.824483 -421.823539 -421.866330  31.466 -1740.863078 -1750.634648 -1760.117564 -1625.644268
77799    gdb_77800              CC1C2C(=O)NC12C=O       2.50839    1.418920    1.080250   3.9271   71.95 -0.2564 -0.0415  0.2149  1122.5401  0.122914 -437.890551 -437.882198 -437.881253 -437.923633  30.793 -1628.378952 -1637.357979 -1646.247271 -1519.375619
77800    gdb_77801              CC1C2C(=O)OC12C=O       2.39599    1.514630    1.112970   5.1382   68.17 -0.2728 -0.0537  0.2191  1089.9484  0.110532 -457.768592 -457.760461 -457.759517 -457.801598  29.522 -1564.119521 -1572.349301 -1580.646225 -1461.806061
77801    gdb_77802              CC1N2C(=O)CC12C=O       2.62996    1.398760    1.091170   3.5336   71.21 -0.2590 -0.0544  0.2045  1113.6196  0.122192 -437.878461 -437.870052 -437.869108 -437.911658  30.763 -1620.792369 -1629.736254 -1638.626174 -1511.861199
77802    gdb_77803              CN1C2C(=O)CC12C=O       2.49093    1.424560    1.085140   2.5562   72.07 -0.2460 -0.0571  0.1888  1117.1767  0.121856 -437.860789 -437.852334 -437.851390 -437.894137  30.804 -1609.703030 -1618.618050 -1627.507970 -1500.866614
77803    gdb_77804              OC1C2C(=N)OC12C=O       2.42655    1.526040    1.127660   1.9990   66.25 -0.2635 -0.0538  0.2097  1059.0350  0.099021 -473.786888 -473.778974 -473.778029 -473.819631  29.164 -1426.996254 -1434.473024 -1442.176324 -1330.895133
77804    gdb_77805              OC1C2C(=O)CC12C=O       2.43813    1.425920    1.082450   3.7614   68.41 -0.2560 -0.0532  0.2028  1099.0850  0.110388 -457.755762 -457.747546 -457.746602 -457.788823  30.216 -1556.068580 -1564.245023 -1572.541947 -1453.789633
77805    gdb_77806              OC1C2C(=O)NC12C=O       2.65332    1.419600    1.099790   4.0047   64.56 -0.2616 -0.0479  0.2137  1068.4836  0.099259 -473.811881 -473.803780 -473.802835 -473.844779  29.486 -1442.679587 -1450.039012 -1457.742313 -1346.675730
77806    gdb_77807              OC1C2C(=O)OC12C=O       2.48435    1.525130    1.124640   5.7365   61.03 -0.2766 -0.0599  0.2167  1040.5144  0.086688 -493.686316 -493.678417 -493.677473 -493.719129  28.327 -1376.157357 -1382.754987 -1389.865919 -1286.837726
77807    gdb_77808               CC12CCC(=O)C1C2O       2.34691    1.462560    1.331910   2.7198   75.97 -0.2330 -0.0079  0.2251  1084.3937  0.158924 -423.050186 -423.041608 -423.040664 -423.083054  33.176 -1876.812903 -1888.317026 -1898.985934 -1747.926947
77808    gdb_77809               CC12CNC(=O)C1C2O       2.43852    1.499770    1.335120   3.8119   72.03 -0.2404  0.0156  0.2560  1053.4985  0.148636 -439.116243 -439.108005 -439.107061 -439.148657  32.013 -1769.660094 -1780.488389 -1790.564301 -1646.866623
77809    gdb_77810               CC12COC(=N)C1C2O       2.46917    1.521070    1.348000   3.1388   73.53 -0.2501  0.0165  0.2666  1049.7170  0.148053 -439.090434 -439.082112 -439.081167 -439.122975  32.049 -1753.464714 -1764.240298 -1774.315583 -1630.750936
77810    gdb_77811               CC12COC(=O)C1C2O       2.48780    1.523840    1.347650   4.2617   68.16 -0.2574  0.0001  0.2576  1029.7875  0.136028 -458.992167 -458.984056 -458.983112 -459.024559  30.982 -1704.072226 -1714.091662 -1723.574578 -1588.002513
77811    gdb_77812               CC12NCC(=O)C1C2O       2.40555    1.506380    1.343720   2.5496   72.69 -0.2121 -0.0119  0.2002  1053.2920  0.147466 -439.083632 -439.075196 -439.074252 -439.116307  32.631 -1749.196398 -1759.900446 -1769.976358 -1626.566706
77812    gdb_77813               CC12OCC(=O)C1C2O       2.44124    1.537770    1.357870   2.4943   69.32 -0.2370 -0.0209  0.2162  1029.3207  0.134429 -458.963739 -458.955395 -458.954451 -458.996407  31.775 -1686.233400 -1696.106626 -1705.589542 -1570.336880
77813    gdb_77814               CC1C2C(=N)OCC12C       2.36523    1.516340    1.313870   3.3588   80.90 -0.2486  0.0284  0.2770  1103.3134  0.171557 -403.168610 -403.159921 -403.158977 -403.201514  33.385 -1938.854090 -1951.177112 -1962.439016 -1803.253161
77814    gdb_77815               CC1C2C(=N)OCC12O       2.38733    1.533690    1.320350   3.8861   73.52 -0.2511  0.0240  0.2751  1055.7833  0.147830 -439.089502 -439.081087 -439.080143 -439.122140  32.300 -1752.879876 -1763.597102 -1773.673014 -1630.226966
77815    gdb_77816               CC1C2C(=O)CCC12C       2.22353    1.455800    1.287530   3.3506   83.01 -0.2309 -0.0080  0.2229  1144.0365  0.182415 -387.123816 -387.114832 -387.113888 -387.157162  34.558 -2059.349624 -2072.376710 -2084.231610 -1917.648679
77816    gdb_77817               CC1C2C(=O)CCC12O       2.24675    1.473740    1.294620   4.0605   75.61 -0.2341 -0.0119  0.2222  1095.8110  0.158520 -423.046543 -423.037752 -423.036808 -423.079759  33.560 -1874.526888 -1885.897351 -1896.566259 -1745.859305
77817    gdb_77818               CC1C2C(=O)COC12C       2.30666    1.531050    1.314880   2.5286   76.30 -0.2389 -0.0204  0.2184  1087.0125  0.157843 -423.041545 -423.032706 -423.031762 -423.074869  33.221 -1871.390598 -1882.730940 -1893.399848 -1742.790786
77818    gdb_77819               CC1C2C(=O)NCC12C       2.33876    1.495960    1.296570   3.9631   79.36 -0.2344  0.0325  0.2669  1108.6777  0.171637 -403.193569 -403.184714 -403.183770 -403.226668  33.857 -1954.516087 -1966.734943 -1977.996847 -1819.037522
77819    gdb_77820               CC1C2C(=O)NCC12O       2.35897    1.512860    1.302620   4.5215   72.06 -0.2372  0.0271  0.2644  1061.5004  0.147977 -439.115124 -439.106565 -439.105621 -439.147919  32.733 -1768.957911 -1779.584776 -1789.660688 -1646.403521
77820    gdb_77821               CC1C2C(=O)OCC12C       2.37973    1.520460    1.313810   4.6650   75.43 -0.2579  0.0122  0.2701  1082.9234  0.159411 -423.070826 -423.062299 -423.061355 -423.103624  32.420 -1889.764689 -1901.300814 -1911.969722 -1760.834807
77821    gdb_77822               CC1C2C(=O)OCC12O       2.41611    1.529760    1.316780   3.4935   68.33 -0.2577  0.0069  0.2646  1036.2428  0.135831 -458.992165 -458.984040 -458.983095 -459.024543  31.158 -1704.070971 -1714.081622 -1723.563910 -1587.992473
77822    gdb_77823               CC1N2C(=N)OCC12C       2.41195    1.606140    1.378120   4.1879   76.97 -0.2469  0.0327  0.2796  1053.2588  0.159522 -419.210266 -419.201689 -419.200745 -419.243143  32.578 -1816.389434 -1827.893556 -1838.562464 -1687.148935
77823    gdb_77824               CC1N2C(=O)CCC12C       2.30012    1.610880    1.326540   3.9430   78.76 -0.2410 -0.0016  0.2394  1084.0377  0.170516 -403.173169 -403.164300 -403.163356 -403.206564  33.665 -1941.714904 -1953.924974 -1965.186878 -1806.422081
77824    gdb_77825               CC1N2C(=O)NCC12C       2.39367    1.597810    1.361030   4.8456   75.55 -0.2452  0.0382  0.2834  1055.4214  0.159704 -419.238344 -419.229584 -419.228640 -419.271417  33.053 -1834.008632 -1845.397920 -1856.066828 -1704.891125
77825    gdb_77826               CC1N2C(=O)OCC12C       2.42787    1.615780    1.377420   5.1558   71.66 -0.2632  0.0174  0.2806  1033.1757  0.147491 -439.114857 -439.106454 -439.105510 -439.147599  31.547 -1768.790366 -1779.515123 -1789.591035 -1646.202718
77826    gdb_77827               CN1C2C(=N)OCC12C       2.53334    1.519160    1.349390   3.0308   77.88 -0.2384  0.0154  0.2539  1065.6116  0.159490 -419.201051 -419.192470 -419.191526 -419.233853  32.639 -1810.606938 -1822.108551 -1832.777459 -1681.319377
77827    gdb_77828               CN1C2C(=O)CCC12C       2.37477    1.461980    1.324920   3.0900   80.15 -0.2263 -0.0197  0.2066  1104.4605  0.170268 -403.156171 -403.147283 -403.146338 -403.189469  33.825 -1931.048506 -1943.246653 -1954.507930 -1795.694815
77828    gdb_77829               CN1C2C(=O)NCC12C       2.50678    1.499750    1.329080   3.9261   76.25 -0.2316  0.0195  0.2511  1071.0236  0.159525 -419.225561 -419.216798 -419.215854 -419.258588  33.151 -1825.987184 -1837.374590 -1848.043498 -1696.840812
77829    gdb_77830               CN1C2C(=O)OCC12C       2.54737    1.522770    1.349100   3.9925   72.38 -0.2468 -0.0020  0.2448  1045.7050  0.147340 -439.101815 -439.093404 -439.092460 -439.134498  31.680 -1760.606394 -1771.326130 -1781.402042 -1637.981723
77830    gdb_77831               OC1C2C(=N)OCC12O       2.48587    1.538420    1.353880   3.0707   66.15 -0.2518  0.0124  0.2642  1002.8755  0.124069 -475.010633 -475.002479 -475.001535 -475.043074  31.112 -1567.055635 -1576.158908 -1585.048828 -1457.394045
77831    gdb_77832               OC1C2C(=O)CCC12O       2.36638    1.481700    1.340590   3.2507   68.62 -0.2370 -0.0123  0.2248  1036.0865  0.135111 -458.972248 -458.963911 -458.962967 -459.004905  32.113 -1691.572874 -1701.450493 -1710.933409 -1575.669451
77832    gdb_77833               OC1C2C(=O)NCC12O       2.45969    1.516970    1.341820   3.8622   64.73 -0.2432  0.0115  0.2546  1006.0327  0.124799 -475.037164 -475.029156 -475.028212 -475.069379  30.987 -1583.704077 -1592.898966 -1601.788886 -1473.900669
77833    gdb_77834               OC1C2C(=O)OCC12O       2.50027    1.542030    1.352760   4.1863   60.88 -0.2600 -0.0045  0.2555   983.3494  0.112032 -494.912148 -494.904210 -494.903266 -494.944420  30.053 -1517.526350 -1525.876612 -1534.173536 -1414.496275
77834    gdb_77835              CC1C2C(C#C)C1C2=O       3.02857    1.324240    1.047080   2.6277   80.03 -0.2429  0.0041  0.2470  1144.3350  0.134398 -384.613854 -384.605528 -384.604584 -384.646485  32.013 -1740.029119 -1749.914896 -1759.397812 -1624.621429
77835    gdb_77836              CC1C2C(C#N)C1C2=O       3.08173    1.331160    1.058050   1.8668   74.46 -0.2629 -0.0134  0.2494  1112.7105  0.124176 -400.721043 -400.713088 -400.712144 -400.753478  29.904 -1658.687010 -1667.916412 -1676.806332 -1549.533702
77836    gdb_77837              CN1C2C(C#C)C1C2=O       3.45970    1.271850    1.052080   1.5296   77.48 -0.2491 -0.0055  0.2436  1130.4096  0.122103 -400.647018 -400.638756 -400.637812 -400.679668  31.329 -1612.235656 -1621.272413 -1630.162333 -1503.217262
77837    gdb_77838              CN1C2C(C#N)C1C2=O       3.45510    1.287060    1.062390   2.2439   72.13 -0.2704 -0.0230  0.2474  1097.6155  0.111857 -416.753867 -416.745972 -416.745028 -416.786321  29.247 -1530.680194 -1539.058066 -1547.354990 -1427.916182
77838    gdb_77839              OC1C2C(C#C)C1C2=O       3.37441    1.329980    1.083880   2.6956   72.54 -0.2447 -0.0092  0.2355  1075.2522  0.110964 -420.543792 -420.535980 -420.535036 -420.575820  30.508 -1559.731350 -1568.161934 -1576.458858 -1457.060210
77839    gdb_77840              OC1C2C(C#N)C1C2=O       3.44819    1.331810    1.095010   2.7221   67.21 -0.2668 -0.0253  0.2415  1048.2398  0.100442 -436.646451 -436.638832 -436.637888 -436.678501  28.614 -1475.546625 -1483.209138 -1490.913066 -1379.266665
77840    gdb_77841              CC1C2C(C#C)C2C1=O       2.14787    1.509640    1.412070   3.0030   78.77 -0.2398 -0.0183  0.2215  1052.4786  0.134079 -384.645775 -384.637243 -384.636299 -384.678820  32.317 -1760.059834 -1769.816343 -1779.299259 -1644.911932
77841    gdb_77842              CC1C2C(C#C)N2C1=O       2.13420    1.597150    1.506190   3.6587   74.53 -0.2478 -0.0209  0.2270  1004.5099  0.122402 -400.691934 -400.683520 -400.682576 -400.724842  31.441 -1640.420850 -1649.362226 -1658.252146 -1531.564354
77842    gdb_77843              CC1C2C(C#N)C2C1=O       2.17482    1.529700    1.416010   5.1515   73.40 -0.2567 -0.0356  0.2211  1025.5782  0.123803 -400.751703 -400.743533 -400.742588 -400.784565  30.231 -1677.926436 -1687.020923 -1695.910216 -1569.041074
77843    gdb_77844              CC1C2C(C#N)N2C1=N       2.14614    1.606700    1.508580   3.9668   74.28 -0.2690 -0.0220  0.2470   997.1224  0.124313 -396.898117 -396.889948 -396.889004 -396.930867  30.275 -1608.927428 -1618.021916 -1626.911836 -1499.611596
77844    gdb_77845              CC1C2C(C#N)N2C1=O       2.15037    1.622870    1.513090   4.9035   69.32 -0.2677 -0.0402  0.2275   978.5104  0.111998 -416.794901 -416.786831 -416.785887 -416.827645  29.437 -1556.429398 -1564.697457 -1572.994381 -1453.847364
77845    gdb_77846              CC1N2C(C#C)C2C1=O       2.18770    1.539930    1.448980   1.7131   75.60 -0.2417 -0.0323  0.2094  1020.4275  0.122044 -400.679438 -400.670988 -400.670044 -400.712429  31.599 -1632.579498 -1641.498283 -1650.388203 -1523.775085
77846    gdb_77847              CC1N2C(C#N)C2C1=O       2.21537    1.561240    1.457400   3.2695   70.31 -0.2638 -0.0510  0.2129   993.0223  0.111685 -416.783412 -416.775320 -416.774376 -416.816199  29.570 -1549.219947 -1557.474200 -1565.771124 -1446.664896
77847    gdb_77848              CN1C2C(C#C)C2C1=O       2.24812    1.550940    1.462750   3.4715   75.44 -0.2356  0.0003  0.2359  1011.1658  0.122857 -400.702190 -400.693747 -400.692803 -400.735254  31.265 -1646.856582 -1655.779760 -1664.669680 -1538.097978
77848    gdb_77849              CN1C2C(C#N)C2C1=O       2.26929    1.564650    1.466160   5.2041   70.32 -0.2543 -0.0183  0.2360   987.4269  0.112509 -416.807389 -416.799274 -416.798329 -416.840344  29.231 -1564.265730 -1572.505551 -1580.801848 -1461.816101
77849    gdb_77850              NC1C2C(C#N)N2C1=O       2.14567    1.678610    1.569040   3.8393   65.67 -0.2486 -0.0429  0.2057   939.7469  0.101300 -432.839499 -432.831625 -432.830681 -432.871960  28.971 -1435.810873 -1443.312743 -1451.016671 -1339.428628
77850    gdb_77851              OC1C2C(C#C)C2C1=O       2.18421    1.588270    1.501550   3.4420   71.32 -0.2375 -0.0282  0.2093   979.0075  0.110948 -420.571725 -420.563713 -420.562769 -420.604198  30.652 -1577.259559 -1585.564641 -1593.861565 -1474.867661
77851    gdb_77852              OC1C2C(C#C)N2C1=N       2.16249    1.662210    1.582030   2.6500   71.93 -0.2493 -0.0141  0.2352   954.5110  0.111605 -416.717211 -416.709239 -416.708295 -416.749546  30.546 -1507.678224 -1516.007778 -1524.304702 -1404.839539
77852    gdb_77853              OC1C2C(C#C)N2C1=O       2.15760    1.679420    1.592730   3.3309   67.16 -0.2524 -0.0327  0.2198   935.7569  0.099198 -436.615496 -436.607596 -436.606652 -436.647852  29.801 -1456.122084 -1463.608267 -1471.312195 -1360.034141
77853    gdb_77854              OC1C2C(C#N)C2C1=O       2.19703    1.620560    1.514840   5.2133   66.02 -0.2558 -0.0465  0.2093   951.5453  0.100492 -436.676087 -436.668371 -436.667427 -436.708455  28.693 -1494.143482 -1501.745126 -1509.449054 -1398.063069
77854    gdb_77855              OC1C2C(C#N)N2C1=N       2.19823    1.639140    1.568660   5.7939   67.49 -0.2696 -0.0267  0.2429   942.9100  0.100600 -432.815264 -432.807349 -432.806405 -432.847860  28.984 -1420.603192 -1428.079335 -1435.783263 -1324.305661
77855    gdb_77856              OC1C2C(C#N)N2C1=O       2.16733    1.713920    1.605520   4.2087   62.02 -0.2725 -0.0525  0.2200   909.9304  0.088634 -452.716987 -452.709374 -452.708430 -452.749252  27.906 -1371.204429 -1377.981526 -1385.092458 -1281.436756
77856    gdb_77857             CC1C(O)C2C(C#C)N12       2.14681    1.567290    1.520850   1.9622   77.88 -0.2287  0.0331  0.2618  1026.0726  0.145661 -401.855303 -401.846271 -401.845327 -401.888638  34.061 -1742.593748 -1752.924429 -1763.000341 -1620.634236
77857    gdb_77858             CC1C(O)C2C(C#N)N12       2.15346    1.614720    1.566350   4.0602   72.39 -0.2526  0.0125  0.2651   988.9476  0.135435 -417.962990 -417.954373 -417.953429 -417.995997  31.932 -1661.564138 -1671.266055 -1680.748971 -1545.776178
77858    gdb_77859               CC1C2C(C#C)C2C1C       2.03775    1.484690    1.435170   0.8560   88.24 -0.2405  0.0476  0.2880  1118.0905  0.181355 -349.894654 -349.885402 -349.884458 -349.927923  36.010 -2052.224259 -2065.083801 -2076.938701 -1910.731020
77859    gdb_77860               CC1C2C(C#C)C2C1O       2.08749    1.571520    1.493620   1.7531   80.89 -0.2502  0.0346  0.2848  1048.1898  0.158232 -385.825766 -385.816966 -385.816022 -385.858628  34.360 -1872.663186 -1884.028629 -1894.697537 -1744.029489
77860    gdb_77861               CC1C2C(C#C)N2C1C       2.07057    1.518070    1.479190   1.4730   84.82 -0.2257  0.0300  0.2557  1083.9052  0.169484 -365.930922 -365.921746 -365.920802 -365.964155  35.284 -1926.378584 -1938.396636 -1949.658540 -1791.240128
77861    gdb_77862               CC1C2C(C#N)C2C1C       2.03525    1.522930    1.471590   4.1674   82.58 -0.2809  0.0303  0.3112  1082.7817  0.171193 -366.004111 -365.995239 -365.994294 -366.037197  33.855 -1972.305340 -1984.514155 -1995.775432 -1837.074641
77862    gdb_77863               CC1C2C(C#N)C2C1O       2.07664    1.613510    1.532380   4.2733   75.27 -0.2672  0.0169  0.2841  1015.2169  0.147973 -401.933287 -401.924832 -401.923888 -401.966000  32.285 -1791.529410 -1802.222163 -1812.298075 -1669.179588
77863    gdb_77864               CC1C2C(C#N)C2N1C       2.13768    1.547230    1.481340   3.4924   80.02 -0.2153  0.0282  0.2435  1050.4560  0.159082 -382.037175 -382.028358 -382.027414 -382.070277  33.165 -1844.449126 -1855.803274 -1866.472182 -1715.605841
77864    gdb_77865               CC1C2C(C#N)N2C1C       2.06506    1.560050    1.517160   3.2957   79.19 -0.2505  0.0094  0.2598  1049.1678  0.159254 -382.038393 -382.029586 -382.028642 -382.071446  33.167 -1845.213432 -1856.573855 -1867.242763 -1716.339399
77865    gdb_77866               OC1C2C(C#C)C2C1O       2.19703    1.667020    1.529720   2.1042   73.33 -0.2499  0.0311  0.2811   979.2306  0.134929 -421.753620 -421.745242 -421.744298 -421.786123  32.661 -1691.057689 -1700.910208 -1710.393124 -1575.313654
77866    gdb_77867               OC1C2C(C#N)C2C1O       2.19447    1.716030    1.574850   4.5084   67.92 -0.2708  0.0148  0.2857   945.1644  0.124494 -437.860688 -437.852608 -437.851664 -437.893093  30.676 -1609.639651 -1618.789987 -1627.679907 -1500.211494
77867    gdb_77868             CC1=CCC2(C)C(O)C12       2.41150    1.419060    1.270910   1.6265   84.30 -0.2180  0.0188  0.2368  1153.4746  0.181800 -387.097656 -387.088592 -387.087648 -387.130669  35.451 -2042.933988 -2055.910874 -2067.765774 -1901.024083
77868    gdb_77869             CC1=CCC2(O)C(O)C12       2.42600    1.436770    1.276590   0.8945   76.90 -0.2198  0.0152  0.2351  1105.0505  0.158056 -423.019846 -423.011041 -423.010097 -423.052618  34.397 -1857.774280 -1869.135958 -1879.804866 -1728.828083
77869    gdb_77870               CC1C2C(C)=CCC12C       2.29395    1.415790    1.238220   0.1924   91.74 -0.2142  0.0307  0.2449  1210.0615  0.205202 -351.173004 -351.163529 -351.162584 -351.206418  36.899 -2226.548769 -2241.045482 -2254.085747 -2071.775557
77870    gdb_77871               CC1C2C(C)=CCC12O       2.31256    1.433210    1.243760   1.2807   84.35 -0.2177  0.0270  0.2446  1161.5655  0.181494 -387.095993 -387.086774 -387.085830 -387.129181  35.832 -2041.890441 -2054.770063 -2066.624963 -1900.090349
77871    gdb_77872             CC12C(O)C1C(O)C2=O       2.16730    1.718230    1.277700   2.5583   69.40 -0.2347 -0.0214  0.2133  1043.4054  0.134182 -458.947778 -458.938988 -458.938044 -458.980970  32.947 -1676.217729 -1685.811086 -1695.294002 -1560.650024
77872    gdb_77873             CC1C2C(C)C(=O)C12C       2.02223    1.601130    1.246870   2.9967   83.78 -0.2304 -0.0072  0.2232  1161.9470  0.180626 -387.094649 -387.084870 -387.083926 -387.128841  36.216 -2041.047069 -2053.575286 -2065.430186 -1899.876996
77873    gdb_77874             CC1C2C(C)C(=O)C12O       2.01542    1.631780    1.251190   3.0186   76.31 -0.2281 -0.0140  0.2142  1115.8238  0.156881 -423.013868 -423.004360 -423.003416 -423.047762  35.141 -1854.023031 -1864.943570 -1875.612478 -1725.780899
77874    gdb_77875             CC1C2C(O)C(=O)C12C       2.05810    1.653910    1.268060   2.0827   76.73 -0.2268 -0.0149  0.2119  1102.7073  0.157013 -423.020110 -423.010587 -423.009643 -423.054084  34.986 -1857.939942 -1868.851069 -1879.519977 -1729.748011
77875    gdb_77876             CC1C2C(O)C(=O)C12O       2.04918    1.698240    1.269260   2.1504   69.51 -0.2266 -0.0206  0.2060  1056.4148  0.133288 -458.939200 -458.929954 -458.929010 -458.972922  33.870 -1670.834956 -1680.142170 -1689.625086 -1555.599831
77876    gdb_77877             CC1C2C(O)C2(C)C1=O       2.11321    1.646440    1.262870   2.8666   76.63 -0.2322 -0.0076  0.2246  1104.9563  0.157074 -423.021557 -423.012104 -423.011160 -423.055414  34.923 -1858.847948 -1869.803000 -1880.471908 -1730.582598
77877    gdb_77878             CC1C2C(O)C2(O)C1=O       2.07266    1.758520    1.218410   1.9151   70.18 -0.2404 -0.0163  0.2241  1063.9738  0.133725 -458.943856 -458.934843 -458.933899 -458.977323  33.563 -1673.756638 -1683.210061 -1692.692977 -1558.361498
77878    gdb_77879             CC1C2N(C)C(=O)C12C       2.07354    1.630150    1.292850   3.4925   80.68 -0.2270  0.0196  0.2466  1125.5218  0.169465 -403.152424 -403.142784 -403.141840 -403.186482  35.144 -1928.697230 -1940.423490 -1951.685394 -1793.820445
77879    gdb_77880             CC1C2N(C)C(=O)C12O       2.08234    1.652500    1.298800   3.3423   73.16 -0.2273  0.0124  0.2397  1078.6965  0.145668 -439.070753 -439.061401 -439.060457 -439.104489  34.067 -1741.114709 -1751.243960 -1761.319872 -1619.150805
77880    gdb_77881             CC1C2N(C)C2(C)C1=O       2.13249    1.613960    1.275300   2.1247   80.41 -0.2222 -0.0176  0.2046  1124.3304  0.168563 -403.125298 -403.115621 -403.114677 -403.159422  35.455 -1911.675421 -1923.378463 -1934.640367 -1776.840052
77881    gdb_77882             CC1N2C(C)C(=O)C12C       2.04933    1.647540    1.278570   1.9734   80.32 -0.2308 -0.0198  0.2111  1127.1361  0.168822 -403.132307 -403.122695 -403.121751 -403.166325  35.463 -1916.073631 -1927.817462 -1939.079366 -1781.171746
77882    gdb_77883             CN1C2C(N)C2(O)C1=N       2.07323    1.621220    1.255690   3.2002   74.80 -0.2165  0.0207  0.2372  1098.1853  0.146282 -435.203039 -435.193461 -435.192517 -435.237280  34.878 -1663.250255 -1673.237061 -1683.312973 -1541.243053
77883    gdb_77884             CN1C2C(O)C(=O)C12C       2.16581    1.666500    1.303260   1.2222   73.37 -0.2233 -0.0259  0.1974  1064.3975  0.144876 -439.049779 -439.040332 -439.039388 -439.083735  34.252 -1727.953336 -1738.022972 -1748.098884 -1606.127483
77884    gdb_77885             CN1C2C(O)C2(C)C1=O       2.16387    1.670230    1.319660   4.6270   73.66 -0.2265  0.0181  0.2445  1068.3425  0.145819 -439.074722 -439.065404 -439.064460 -439.108521  33.807 -1743.605293 -1753.755878 -1763.831790 -1621.680921
77885    gdb_77886             CN1C2C(O)C2(N)C1=O       2.18148    1.696390    1.319030   5.4507   70.43 -0.2127  0.0130  0.2256  1040.1965  0.134784 -455.115177 -455.106074 -455.105130 -455.148563  33.622 -1620.386998 -1629.783318 -1639.266234 -1504.580839
77886    gdb_77887             CN1C2C(O)C2(O)C1=N       2.14998    1.739840    1.314080   1.4875   70.85 -0.2211  0.0125  0.2336  1032.5569  0.134280 -455.092356 -455.083242 -455.082298 -455.125820  33.643 -1606.066615 -1615.456032 -1624.938948 -1490.309402
77887    gdb_77888             CN1C2C(O)C2(O)C1=O       2.18149    1.714080    1.315730   2.4568   65.99 -0.2288  0.0021  0.2309  1018.6958  0.122414 -474.995832 -474.986937 -474.985993 -475.029086  32.542 -1557.767875 -1566.406164 -1575.296084 -1448.616449
77888    gdb_77889             OC1C2C(O)C(=O)C12O       2.16867    1.786110    1.249700   3.1164   62.71 -0.2359 -0.0247  0.2112  1000.8308  0.110977 -494.870514 -494.862193 -494.861248 -494.903249  31.553 -1491.400640 -1499.510567 -1507.806863 -1388.661102
77889    gdb_77890              CC12C(O)C1C(O)C2O       2.30509    1.567590    1.447700   1.8755   70.43 -0.2516  0.0742  0.3259  1032.5872  0.159226 -460.133913 -460.125333 -460.124389 -460.166370  33.927 -1792.676496 -1804.178736 -1814.847644 -1663.276610
77890    gdb_77891              CC1C(O)C2C(O)C12C       2.12505    1.564170    1.379510   2.6413   78.21 -0.2302  0.0583  0.2885  1100.9360  0.181528 -424.199857 -424.190499 -424.189555 -424.233004  36.523 -1970.390183 -1983.181954 -1995.036854 -1828.308340
77891    gdb_77892              CC1C(O)C2C(O)C12O       2.12559    1.597080    1.389540   1.7486   70.64 -0.2323  0.0544  0.2867  1051.0610  0.157531 -460.122855 -460.113548 -460.112604 -460.156295  35.581 -1785.737502 -1796.783543 -1807.452451 -1656.954457
77892    gdb_77893              CC1C(O)C2N(C)C12C       2.06139    1.545660    1.355190   2.1573   82.85 -0.2196  0.0645  0.2841  1137.8821  0.192223 -404.301398 -404.291360 -404.290416 -404.335436  37.838 -2021.837136 -2035.090753 -2047.538649 -1873.576839
77893    gdb_77894              CC1C2C(C)C(C)C12C       1.90695    1.470930    1.293190   0.2397   93.30 -0.2368  0.0793  0.3161  1242.4897  0.227675 -352.337622 -352.327124 -352.326180 -352.372138  39.970 -2329.505426 -2345.137302 -2359.364187 -2162.052767
77894    gdb_77895              CC1C2C(C)C(C)C12O       1.91433    1.494440    1.302320   1.1895   85.65 -0.2375  0.0748  0.3123  1192.7900  0.203866 -388.261352 -388.251043 -388.250098 -388.295737  38.992 -2145.312081 -2159.284824 -2172.325089 -1990.892157
77895    gdb_77896              CC1C2C(C)C(O)C12C       1.99274    1.478490    1.329990   1.6810   85.93 -0.2448  0.0735  0.3183  1184.7546  0.204229 -388.266875 -388.256585 -388.255641 -388.301327  38.720 -2148.777814 -2162.762479 -2175.803371 -1994.399932
77896    gdb_77897              CC1C2C(C)C(O)C12O       2.03110    1.505250    1.358800   0.9442   78.65 -0.2453  0.0675  0.3128  1127.1371  0.180635 -424.191353 -424.181506 -424.180562 -424.225143  37.474 -1965.053846 -1977.538765 -1989.393665 -1823.375492
77897    gdb_77898              CC1C2C(O)C(C)C12C       1.97609    1.522290    1.333100   1.4258   86.13 -0.2403  0.0680  0.3084  1172.9731  0.204380 -388.267848 -388.257790 -388.256845 -388.301795  38.516 -2149.388380 -2163.518628 -2176.558892 -1994.693606
77898    gdb_77899              CC1C2C(O)C(C)C12O       1.97983    1.551260    1.341830   1.2821   78.53 -0.2419  0.0642  0.3061  1123.7369  0.180489 -424.191227 -424.181289 -424.180345 -424.225202  37.561 -1964.974780 -1977.402596 -1989.257496 -1823.412515
77899    gdb_77900              CC1C2C(O)C(O)C12C       2.07702    1.545870    1.367020   1.8775   78.28 -0.2462  0.0679  0.3142  1112.0943  0.181192 -424.197893 -424.188190 -424.187246 -424.231628  36.930 -1969.157755 -1981.733035 -1993.587935 -1827.444887
77900    gdb_77901              CC1C2C(O)C(O)C12O       2.07417    1.574940    1.372810   1.7594   70.92 -0.2454  0.0624  0.3078  1064.6336  0.157285 -460.120333 -460.110753 -460.109808 -460.154143  35.968 -1784.154924 -1795.029655 -1805.697936 -1655.604058
77901    gdb_77902              CC1C2C(O)C2(C)C1C       2.04330    1.496950    1.347060   1.5403   85.78 -0.2356  0.0717  0.3072  1170.1966  0.204408 -388.268014 -388.258050 -388.257105 -388.301744  38.476 -2149.492546 -2163.681780 -2176.722044 -1994.661603
77902    gdb_77903              CC1C2C(O)C2(C)C1O       2.16444    1.492850    1.402680   2.8053   78.45 -0.2429  0.0625  0.3054  1110.8798  0.181660 -424.200970 -424.191553 -424.190609 -424.234272  36.513 -1971.088600 -1983.843348 -1995.698248 -1829.104021
77903    gdb_77904              CC1C2C(O)C2(O)C1C       2.05417    1.529570    1.362320   1.9313   78.53 -0.2271  0.0734  0.3005  1117.1353  0.180896 -424.192397 -424.182828 -424.181883 -424.225721  37.200 -1965.708966 -1978.368332 -1990.222605 -1823.738192
77904    gdb_77905              CC1C2C(O)C2(O)C1O       2.19623    1.520070    1.432120   3.8389   71.05 -0.2331  0.0553  0.2884  1053.5827  0.157928 -460.121558 -460.112533 -460.111589 -460.154351  35.353 -1784.923623 -1796.146621 -1806.815529 -1655.734580
77905    gdb_77906              CC1C2N(C)C(C)C12O       1.96505    1.533200    1.335680   2.0036   82.85 -0.1895  0.0744  0.2640  1155.7768  0.191731 -404.293292 -404.283098 -404.282154 -404.327532  38.241 -2016.750548 -2029.906274 -2042.354170 -1868.617008
77906    gdb_77907              CC1C2N(C)C2(C)C1O       2.12181    1.504320    1.367850   2.0802   83.08 -0.2193  0.0653  0.2846  1141.9114  0.192326 -404.301451 -404.291440 -404.290496 -404.335428  37.805 -2021.870394 -2035.140954 -2047.588850 -1873.571819
77907    gdb_77908              CC1N(C)C2C(O)C12O       2.09334    1.560940    1.397610   1.8276   75.32 -0.1922  0.0640  0.2562  1084.0615  0.168533 -440.221684 -440.211998 -440.211054 -440.255254  36.688 -1835.482650 -1847.179418 -1858.441322 -1700.043618
77908    gdb_77909              CC1N2C(C)C(O)C12C       2.04985    1.526900    1.390340   1.8117   82.66 -0.2195  0.0613  0.2808  1139.5115  0.192755 -404.307475 -404.297545 -404.296600 -404.341310  37.764 -2025.650508 -2038.971896 -2051.419165 -1877.262827
77909    gdb_77910              CN1C2C(O)C(O)C12C       2.19719    1.549790    1.395420   1.1462   75.17 -0.2294  0.0582  0.2876  1077.8007  0.169052 -440.230240 -440.220615 -440.219670 -440.264023  36.176 -1840.851617 -1852.586663 -1863.847940 -1705.546244
77910    gdb_77911              OC1C2C(O)C(O)C12O       2.31232    1.592200    1.462230   0.6707   62.90 -0.2475  0.0639  0.3113   982.5292  0.135322 -496.055416 -496.047027 -496.046083 -496.087754  32.940 -1607.085690 -1616.930051 -1626.412967 -1490.726068
77911    gdb_77912             CC12C(O)C(C1O)C2=O       2.35087    1.478580    1.404180   3.1089   68.73 -0.2331 -0.0073  0.2258  1027.1925  0.134457 -458.923034 -458.914481 -458.913537 -458.955766  32.716 -1660.690646 -1670.432723 -1679.915639 -1544.834287
77912    gdb_77913             CC1C2C(C)C1(C)C2=O       2.12524    1.402680    1.380970   3.1955   83.50 -0.2287  0.0173  0.2460  1145.7115  0.180563 -387.060540 -387.050663 -387.049719 -387.095318  36.125 -2019.643364 -2032.110085 -2043.964985 -1878.841012
77913    gdb_77914             CC1C2C(C)C1(O)C2=O       2.19391    1.421410    1.386270   2.0047   76.18 -0.2346  0.0083  0.2429  1100.0201  0.156860 -422.986034 -422.976269 -422.975324 -423.021365  34.995 -1836.556946 -1847.316215 -1857.984496 -1709.216544
77914    gdb_77915             CC1C2C(O)C1(C)C2=O       2.21772    1.435840    1.404160   2.7106   76.49 -0.2313  0.0063  0.2376  1086.2160  0.157272 -422.991451 -422.982192 -422.981248 -423.024857  34.770 -1839.956162 -1851.032951 -1861.701859 -1711.407806
77915    gdb_77916             CC1C2C(O)C1(O)C2=O       2.28337    1.445670    1.417490   4.1420   69.14 -0.2346  0.0012  0.2358  1041.5414  0.133723 -458.915084 -458.906179 -458.905234 -458.948082  33.540 -1655.701949 -1665.223143 -1674.705432 -1540.012508
77916    gdb_77917             CC1C2N(C)C1(C)C2=O       2.17819    1.471850    1.462260   2.1892   80.97 -0.2384  0.0082  0.2466  1096.4370  0.168557 -403.103679 -403.094222 -403.093278 -403.137296  35.322 -1898.109303 -1909.950398 -1921.212302 -1762.955788
77917    gdb_77918             CN1C2C(O)C1(C)C2=O       2.18101    1.510490    1.492690   1.8368   73.36 -0.2396 -0.0073  0.2323  1039.3030  0.145592 -439.030868 -439.021984 -439.021040 -439.063959  33.484 -1716.086513 -1726.509437 -1736.585349 -1593.717865
77918    gdb_77919             OC1C2C(O)C1(O)C2=O       2.42647    1.479330    1.424540   3.9985   61.37 -0.2370 -0.0124  0.2245   982.7395  0.110981 -494.845582 -494.837430 -494.836486 -494.877818  31.419 -1475.755586 -1483.971561 -1492.268485 -1372.702920
77919    gdb_77920              OC1C2C(O)C1(C)C2O       2.31251    1.433650    1.383020   2.8168   71.58 -0.2357  0.0657  0.3014  1069.1314  0.158171 -460.107914 -460.099015 -460.098071 -460.140642  34.922 -1776.361890 -1787.663954 -1798.332862 -1647.132059
77920    gdb_77921              CC1C2C(C)C1(C)C2C       2.11291    1.336920    1.304700   0.1735   94.02 -0.2743  0.0879  0.3622  1251.9518  0.227431 -352.312222 -352.301666 -352.300722 -352.347495  39.709 -2313.566697 -2329.162178 -2343.389062 -2146.589062
77921    gdb_77922              CC1C2C(C)C1(C)C2O       2.10795    1.362240    1.324150   1.6117   86.25 -0.2434  0.0730  0.3164  1195.8465  0.203776 -388.240291 -388.229971 -388.229026 -388.275268  38.569 -2132.096114 -2146.061955 -2159.102219 -1978.047675
77922    gdb_77923              CC1C2C(C)C1(O)C2C       2.16862    1.373470    1.294670   1.3122   86.61 -0.2470  0.0750  0.3220  1206.2007  0.204100 -388.240197 -388.229945 -388.229000 -388.275435  38.439 -2132.037129 -2146.045639 -2159.085904 -1978.152469
77923    gdb_77924              CC1C2C(C)C1(O)C2O       2.17968    1.409850    1.330960   1.7749   79.02 -0.2478  0.0723  0.3202  1143.0043  0.180913 -424.169417 -424.159635 -424.158691 -424.203729  37.036 -1951.288809 -1963.814516 -1975.669416 -1809.938014
77924    gdb_77925              CC1C2C(O)C1(C)C2O       2.17081    1.403120    1.345410   1.3161   79.20 -0.2429  0.0680  0.3109  1134.7598  0.180367 -424.172110 -424.162304 -424.161360 -424.205878  37.306 -1952.978690 -1965.489337 -1977.344237 -1811.286531
77925    gdb_77926              CC1C2C(O)C1(C)N2C       2.21476    1.400260    1.353470   1.0305   83.54 -0.2118  0.0713  0.2831  1160.1524  0.191866 -404.270212 -404.260130 -404.259186 -404.304607  37.892 -2002.267640 -2015.493647 -2027.941543 -1854.231364
77926    gdb_77927              CC1C2C(O)C1(O)C2O       2.22962    1.405180    1.363850   1.2795   71.54 -0.2372  0.0609  0.2980  1089.7587  0.156881 -460.097812 -460.088251 -460.087307 -460.131461  36.060 -1770.022794 -1780.909448 -1791.578356 -1641.370899
77927    gdb_77928              CC1N2C(C)C1(O)C2C       2.18468    1.395180    1.336320   1.6354   83.20 -0.2341  0.0720  0.3061  1173.6866  0.192481 -404.271197 -404.261139 -404.260195 -404.305611  37.781 -2002.885736 -2016.126804 -2028.574700 -1854.861383
77928    gdb_77929              CN1C2C(O)C1(C)C2O       2.24489    1.457470    1.421830   2.3702   76.29 -0.2136  0.0666  0.2802  1082.1351  0.168850 -440.205005 -440.195638 -440.194694 -440.238405  35.825 -1825.016428 -1836.913371 -1848.175275 -1689.470719
77929    gdb_77930              OC1C2C(O)C1(O)C2O       2.37675    1.446800    1.394040   4.1890   64.14 -0.2391  0.0628  0.3019  1025.0249  0.134662 -496.032525 -496.023966 -496.023022 -496.064886  33.690 -1592.721381 -1602.459066 -1611.941982 -1476.376192
77930    gdb_77931              CC1(C)C2C(O)C1C2O       2.40264    1.616780    1.114510   1.5556   78.50 -0.2520  0.0669  0.3189  1138.3657  0.180802 -424.151018 -424.141399 -424.140455 -424.185008  36.918 -1939.743271 -1952.371262 -1964.226162 -1798.190418
77931    gdb_77932              CC1(O)C2C(O)C1C2O       2.50573    1.654360    1.145490   2.2557   71.97 -0.2374  0.0674  0.3047  1080.4670  0.158141 -460.098957 -460.090398 -460.089454 -460.131200  34.703 -1770.741292 -1782.256709 -1792.925617 -1641.207119
77932    gdb_77933              CC1C2C(C)C1C2(C)C       2.55120    1.397200    1.035320   0.0503   94.15 -0.2739  0.0914  0.3653  1299.8671  0.227774 -352.296163 -352.285820 -352.284876 -352.331000  39.517 -2303.489530 -2319.218671 -2333.445555 -2136.238301
77933    gdb_77934              CC1C2C(C)C1C2(C)O       2.58202    1.427970    1.054090   1.3310   86.76 -0.2511  0.0752  0.3263  1243.1331  0.204197 -388.231171 -388.221204 -388.220260 -388.265535  38.302 -2126.373232 -2140.560583 -2153.601475 -1971.940130
77934    gdb_77935              CC1C2C(O)C1C2(C)C       2.65743    1.408730    1.054750   1.6109   86.39 -0.2464  0.0816  0.3280  1238.5253  0.204242 -388.227711 -388.217601 -388.216657 -388.262644  38.374 -2124.202051 -2138.299668 -2151.340560 -1970.126001
77935    gdb_77936              CC1C2C(O)C1C2(C)O       2.69169    1.441810    1.074570   2.4897   78.97 -0.2423  0.0712  0.3135  1181.5115  0.180674 -424.161922 -424.152291 -424.151347 -424.195718  37.134 -1946.585629 -1959.206090 -1971.060990 -1804.911039
77936    gdb_77937              CC1C2N(C)C1C2(C)O       2.21598    1.695930    1.101300   2.0660   84.74 -0.1943  0.0711  0.2654  1189.2967  0.191427 -404.263029 -404.253203 -404.252259 -404.296913  37.879 -1997.760243 -2011.146892 -2023.594788 -1849.403310
77937    gdb_77938              CN1C2C(O)C1C2(C)C       2.19315    1.707100    1.099590   2.5140   83.47 -0.2154  0.0886  0.3040  1179.1743  0.192640 -404.258619 -404.249235 -404.248291 -404.292098  36.794 -1994.992928 -2008.656937 -2021.104833 -1846.381854
77938    gdb_77939              CN1C2C(O)C1C2(C)O       2.23279    1.742800    1.119340   3.5666   76.44 -0.2202  0.0683  0.2885  1125.0758  0.168737 -440.193252 -440.184059 -440.183115 -440.227020  35.717 -1817.641314 -1829.647444 -1840.909348 -1682.326529
77939    gdb_77940              CC1C2C(C)C1C21CC1       2.86657    1.343100    1.052980   0.1574   91.77 -0.2640  0.1020  0.3659  1254.4896  0.205395 -351.080316 -351.071155 -351.070211 -351.114050  35.732 -2168.386215 -2183.079966 -2196.120858 -2013.813805
77940    gdb_77941              CC1C2C(C)C1C21CO1       2.92491    1.359390    1.065660   1.8060   83.85 -0.2514  0.0941  0.3455  1204.9134  0.181707 -387.006888 -386.998025 -386.997081 -387.040364  34.023 -1985.976251 -1999.079267 -2010.934167 -1844.356883
77941    gdb_77942              CC1C2C(O)C1C21CC1       3.02819    1.347870    1.072680   1.5489   83.88 -0.2493  0.0778  0.3271  1193.0240  0.182052 -387.010938 -387.002186 -387.001241 -387.043867  34.484 -1988.517663 -2001.690332 -2013.544604 -1846.555047
77942    gdb_77943              CC1C2C(O)C1C21CN1       3.08837    1.358370    1.084420   0.2060   80.44 -0.2373  0.0766  0.3139  1163.5491  0.171033 -403.055571 -403.047158 -403.046214 -403.087938  33.448 -1867.921101 -1880.417315 -1891.679219 -1731.983198
77943    gdb_77944              CC1C2C(O)C1C21CO1       3.13014    1.362390    1.089450   1.2161   76.47 -0.2531  0.0725  0.3256  1142.2956  0.158373 -422.939286 -422.930979 -422.930035 -422.971605  32.700 -1807.222155 -1818.896332 -1829.565240 -1677.991696
77944    gdb_77945              CC1C2N(C)C1C21CN1       2.54847    1.585100    1.126210   1.5301   84.82 -0.2080  0.0787  0.2867  1156.6779  0.182254 -383.157429 -383.148840 -383.147895 -383.189958  34.077 -1919.566974 -1932.841299 -1944.695572 -1776.993164
77945    gdb_77946              CC1C2N(C)C1C21CO1       2.60882    1.582760    1.134000   1.5834   81.08 -0.2142  0.0910  0.3053  1135.1213  0.169586 -403.041659 -403.033178 -403.032234 -403.074119  33.325 -1859.191195 -1871.644739 -1882.906643 -1723.311651
77946    gdb_77947              CN1C2C(O)C1C21CC1       2.53659    1.605510    1.131480   2.3735   80.50 -0.2221  0.0914  0.3135  1123.6139  0.170530 -403.046505 -403.038318 -403.037374 -403.078695  33.024 -1862.232104 -1874.870135 -1886.132039 -1726.183133
77947    gdb_77948              CN1C2C(O)C1C21CN1       2.54858    1.625140    1.140460   2.8059   76.70 -0.2325  0.0688  0.3014  1097.3145  0.159365 -419.088728 -419.080695 -419.079751 -419.120831  32.107 -1740.123245 -1751.968732 -1762.637640 -1610.397054
77948    gdb_77949              CN1C2C(O)C1C21CO1       2.55803    1.637440    1.145840   3.0872   72.79 -0.2405  0.0733  0.3139  1077.5404  0.146659 -438.972339 -438.964404 -438.963459 -439.004409  31.365 -1679.359039 -1690.377469 -1700.452754 -1556.349704
77949    gdb_77950              OC1C2C(O)C1C21CC1       3.29734    1.347040    1.099280   2.7187   76.29 -0.2416  0.0656  0.3073  1128.6568  0.159548 -422.947942 -422.940111 -422.939167 -422.979698  32.191 -1812.653873 -1824.626745 -1835.295653 -1683.070127
77950    gdb_77951              OC1C2C(O)C1C21CN1       3.35206    1.355340    1.107680   3.7745   72.45 -0.2412  0.0612  0.3024  1101.0529  0.148414 -438.988803 -438.981150 -438.980206 -439.020426  31.260 -1689.690347 -1700.885735 -1710.961647 -1566.400516
77951    gdb_77952              OC1C2C(O)C1C21CO1       3.40147    1.359300    1.113190   3.8868   68.55 -0.2479  0.0573  0.3052  1079.7560  0.135716 -458.871463 -458.863924 -458.862980 -458.903023  30.508 -1628.329379 -1638.707751 -1648.190667 -1511.737579
77952    gdb_77953               CC1C2C(C#C)C1N2C       2.62564    1.398640    1.029170   0.4609   88.23 -0.2184  0.0378  0.2562  1217.7796  0.169010 -365.893658 -365.884624 -365.883680 -365.926830  35.068 -1902.995089 -1915.102247 -1926.364151 -1767.818355
77953    gdb_77954               CC1C2C(C#N)C1N2C       2.67441    1.403900    1.039630   3.3071   82.43 -0.2371  0.0171  0.2542  1186.3151  0.158815 -382.002494 -381.993831 -381.992887 -382.035473  32.936 -1822.686487 -1834.137271 -1844.806179 -1693.766018
77954    gdb_77955               CC1C2C(C)C1C2C#C       3.22145    1.177000    0.970500   0.8128   90.76 -0.2507  0.0481  0.2987  1288.3306  0.181227 -349.865493 -349.856123 -349.855178 -349.899780  35.645 -2033.925469 -2046.710965 -2058.565237 -1893.071034
77955    gdb_77956               CC1C2C(C)C1C2C#N       3.22550    1.186690    0.977690   4.3646   84.92 -0.3006  0.0285  0.3291  1255.7771  0.171078 -365.974240 -365.965240 -365.964296 -366.008382  33.497 -1953.561019 -1965.689513 -1976.951417 -1818.992969
77956    gdb_77957               CC1C2C(C)N1C2C#C       3.36838    1.206280    1.002030   1.6973   87.41 -0.2266  0.0298  0.2564  1243.7810  0.169611 -365.890604 -365.881459 -365.880515 -365.924506  34.910 -1901.078676 -1913.116181 -1924.378085 -1766.360024
77957    gdb_77958               CC1C2C(C)N1C2C#N       3.36854    1.216670    1.009390   4.6147   81.57 -0.2476  0.0089  0.2566  1212.1379  0.159355 -381.997145 -381.988367 -381.987423 -382.030796  32.840 -1819.329941 -1830.708562 -1841.377470 -1690.831158
77958    gdb_77959               CC1C2C(O)C1C2C#C       3.33456    1.192440    0.987530   1.2583   82.74 -0.2491  0.0443  0.2934  1223.4136  0.157768 -385.795676 -385.786679 -385.785735 -385.829174  34.447 -1853.781440 -1865.023264 -1875.692172 -1725.546839
77959    gdb_77960               CC1C2C(O)C1C2C#N       3.33484    1.203210    0.995060   3.1860   77.17 -0.2735  0.0248  0.2983  1191.1182  0.147626 -401.903735 -401.895160 -401.894216 -401.936935  32.269 -1772.985264 -1783.602716 -1793.678628 -1650.941038
77960    gdb_77961               CN1C2C(O)C1C2C#C       3.43807    1.250080    1.029230   1.7291   80.01 -0.2230  0.0355  0.2585  1165.5521  0.146171 -401.826759 -401.818368 -401.817424 -401.859314  32.987 -1724.682131 -1735.415045 -1745.490957 -1602.233162
77961    gdb_77962               CN1C2C(O)C1C2C#N       3.45472    1.262070    1.039120   1.8402   74.43 -0.2438  0.0146  0.2585  1133.5013  0.135833 -417.934593 -417.926548 -417.925604 -417.966988  30.942 -1643.744765 -1653.805617 -1663.288533 -1527.572769
77962    gdb_77963               OC1C2C(O)C1C2C#C       3.67141    1.193250    1.011580   2.3211   75.32 -0.2442  0.0420  0.2863  1161.5242  0.135345 -421.732826 -421.724831 -421.723886 -421.764887  32.117 -1678.009267 -1688.102121 -1697.584410 -1561.987873
77963    gdb_77964               OC1C2C(O)C1C2C#N       3.67306    1.204110    1.019720   2.3547   69.91 -0.2654  0.0220  0.2875  1129.3085  0.125079 -437.840600 -437.832968 -437.832024 -437.872492  30.007 -1597.034250 -1606.465711 -1615.355631 -1487.284181
77964    gdb_77965               CC1C2C(C)C1C2C=O       3.03867    1.213580    0.999000   2.5744   84.39 -0.2447 -0.0242  0.2205  1260.8389  0.181253 -387.039610 -387.030205 -387.029261 -387.074807  34.395 -2006.509601 -2019.272506 -2031.127406 -1865.970175
77965    gdb_77966               CC1C2C(C)C1N2C=O       3.10709    1.188940    1.000230   4.1738   82.10 -0.2335  0.0148  0.2483  1254.8073  0.169994 -403.093592 -403.084488 -403.083543 -403.127756  33.555 -1891.779620 -1903.842226 -1915.103502 -1756.969352
77966    gdb_77967               CC1C2C(C)N1C2C=O       3.21224    1.204050    1.014920   2.2439   80.47 -0.2365 -0.0316  0.2049  1234.0396  0.169347 -403.064770 -403.055492 -403.054548 -403.099741  33.775 -1873.693556 -1885.646975 -1896.908879 -1739.389687
77967    gdb_77968               CC1C2C(C=O)C1N2C       2.56766    1.398630    1.055960   2.1336   82.31 -0.2198 -0.0221  0.1977  1198.6944  0.168561 -403.068828 -403.059685 -403.058741 -403.102794  33.906 -1876.239987 -1888.278120 -1899.540024 -1741.305472
77968    gdb_77969               CC1C2C(O)C1C2C=O       3.12441    1.235620    1.018420   0.9957   76.86 -0.2493 -0.0285  0.2208  1193.8680  0.157899 -422.970526 -422.961577 -422.960632 -423.004332  33.158 -1826.825536 -1838.096853 -1848.765133 -1698.528184
77969    gdb_77970               CC1C2C(O)C1N2C=O       3.30956    1.194940    1.023280   2.9399   75.14 -0.2385  0.0104  0.2489  1193.5399  0.146595 -439.027022 -439.018473 -439.017529 -439.060029  32.220 -1713.673113 -1724.306253 -1734.382165 -1591.251755
77970    gdb_77971               CN1C2C(O)C1C2C=O       3.25388    1.249460    1.056050   1.7071   74.24 -0.2376 -0.0307  0.2069  1149.8397  0.145718 -439.002350 -438.993893 -438.992949 -439.035621  31.843 -1698.191211 -1708.882082 -1718.957994 -1575.935515
77971    gdb_77972               OC1C2C(O)C1C2C=O       3.41085    1.251870    1.042350   1.9422   69.74 -0.2514 -0.0343  0.2171  1129.2212  0.135346 -458.907856 -458.899814 -458.898870 -458.940487  30.939 -1651.166314 -1661.229049 -1670.711965 -1535.246577
77972    gdb_77973               OC1C2C(O)C1N2C=O       3.54102    1.198250    1.039770   4.1049   67.31 -0.2440  0.0081  0.2521  1130.8955  0.123779 -474.959437 -474.951614 -474.950669 -474.991740  30.115 -1534.929685 -1544.240663 -1553.129956 -1425.181498
77973    gdb_77974               CC12C=CC(O)C1C2O       2.63174    1.564340    1.316780   2.4353   76.20 -0.2213  0.0023  0.2236  1050.3841  0.159176 -423.014271 -423.005851 -423.004906 -423.046528  33.522 -1854.275917 -1865.879186 -1876.547467 -1725.006553
77974    gdb_77975               CC1C2C(C)C=CC12C       2.37760    1.481650    1.248480   0.1666   91.05 -0.2206  0.0214  0.2420  1179.8291  0.205679 -351.163573 -351.154281 -351.153337 -351.196659  36.663 -2220.630732 -2235.242279 -2248.283171 -2065.651696
77975    gdb_77976               CC1C2C(C)C=CC12O       2.38989    1.505820    1.257260   1.2812   83.27 -0.2250  0.0173  0.2423  1128.5694  0.181919 -387.085753 -387.076692 -387.075748 -387.118645  35.613 -2035.464748 -2048.443517 -2060.298417 -1893.478915
77976    gdb_77977               CC1C2C(O)C=CC12C       2.42270    1.510860    1.265880   1.8422   83.29 -0.2280  0.0067  0.2347  1121.9938  0.182263 -387.088023 -387.078989 -387.078045 -387.120933  35.429 -2036.889194 -2049.884905 -2061.739805 -1894.914655
77977    gdb_77978               CC1C2C(O)C=CC12O       2.45379    1.555270    1.286730   1.3701   76.06 -0.2299  0.0057  0.2356  1064.7672  0.158219 -423.008294 -422.999417 -422.998473 -423.041101  34.458 -1850.525296 -1861.841793 -1872.510701 -1721.601062
77978    gdb_77979             CC1C=CC2(C)C(O)C12       2.52890    1.492410    1.291230   1.6155   83.54 -0.2197  0.0082  0.2279  1118.0183  0.182267 -387.089520 -387.080631 -387.079687 -387.122212  35.215 -2037.828575 -2050.915275 -2062.770175 -1895.717239
77979    gdb_77980             CC1C=CC2(O)C(O)C12       2.54543    1.516800    1.296000   2.7413   76.03 -0.2296 -0.0003  0.2293  1067.4091  0.158715 -423.012109 -423.003587 -423.002643 -423.044420  33.999 -1852.919243 -1864.458506 -1875.127414 -1723.683764
77980    gdb_77981               CN1C2C(O)C=CC12C       2.60239    1.535050    1.306810   2.2828   80.48 -0.2185 -0.0001  0.2184  1079.9748  0.169802 -403.120050 -403.110995 -403.110051 -403.153029  34.844 -1908.382253 -1920.475607 -1931.737511 -1772.828387
77981    gdb_77982               OC1C2C(O)C=CC12O       2.64211    1.561730    1.337380   2.7494   67.87 -0.2390 -0.0089  0.2301   999.4925  0.135283 -458.936305 -458.928064 -458.927120 -458.968463  32.521 -1669.018318 -1678.956178 -1688.439094 -1552.801768
77982    gdb_77983               CC1C2C(C)CC12C#C       2.81183    1.233680    1.012570   0.9419   91.69 -0.2254  0.0413  0.2667  1271.1976  0.181050 -349.901225 -349.891793 -349.890849 -349.934788  36.557 -2056.347621 -2069.094211 -2080.949111 -1915.038869
77983    gdb_77984               CC1C2C(C)CC12C#N       2.80629    1.241570    1.017570   4.5708   85.49 -0.2630  0.0213  0.2843  1241.8494  0.171079 -366.009668 -366.000639 -365.999695 -366.043060  34.237 -1975.792408 -1987.902704 -1999.164608 -1840.753726
77984    gdb_77985               CC1C2C(C)NC12C#N       2.80162    1.288190    1.045040   3.9657   82.38 -0.2346  0.0095  0.2441  1203.8641  0.159453 -382.044842 -382.035979 -382.035035 -382.078031  33.646 -1849.260238 -1860.585520 -1871.254428 -1720.471546
77985    gdb_77986               CC1C2C(C)OC12C#C       2.83835    1.309630    1.061870   1.8072   84.67 -0.2276  0.0208  0.2484  1201.6541  0.156861 -385.820272 -385.811155 -385.810211 -385.853562  34.938 -1869.215652 -1880.382174 -1891.051082 -1740.850528
77986    gdb_77987               CC1C2C(C)OC12C#N       2.83215    1.317910    1.066260   4.8701   78.58 -0.2573 -0.0014  0.2560  1174.0433  0.146672 -401.925300 -401.916560 -401.915616 -401.958420  32.770 -1786.517495 -1797.031409 -1807.107321 -1664.423069
77987    gdb_77988               CC1C2C(O)CC12C#C       2.95646    1.244650    1.032800   1.3067   84.32 -0.2299  0.0367  0.2666  1205.8606  0.157487 -385.828908 -385.819740 -385.818796 -385.862280  35.269 -1874.634819 -1885.769339 -1896.438247 -1746.321151
77988    gdb_77989               CC1C2C(O)CC12C#N       2.95375    1.252990    1.038480   4.3113   78.28 -0.2671  0.0172  0.2842  1176.2247  0.147475 -401.936912 -401.928153 -401.927209 -401.970086  32.968 -1793.804130 -1804.306121 -1814.382033 -1671.743589
77989    gdb_77990               CC1C2N(C)CC12C#N       2.84670    1.278030    1.036880   4.7597   82.94 -0.2232  0.0177  0.2409  1206.2092  0.158900 -382.039904 -382.030886 -382.029941 -382.073385  33.475 -1846.161598 -1857.389617 -1868.057897 -1717.556139
77990    gdb_77991             CC1CC2(C#C)C(O)C12       3.06521    1.230480    1.035630   0.5302   84.46 -0.2269  0.0358  0.2627  1212.3622  0.157584 -385.828923 -385.819845 -385.818900 -385.862087  35.184 -1874.644232 -1885.835227 -1896.503508 -1746.200042
77991    gdb_77992               CC1CC2(C#C)C1N2C       2.22059    1.457420    1.049170   1.5817   87.93 -0.2379  0.0331  0.2711  1230.3326  0.168850 -365.935697 -365.926425 -365.925481 -365.969252  35.605 -1929.374939 -1941.332751 -1952.594655 -1794.438542
77992    gdb_77993             CC1CC2(C#N)C(O)C12       3.06318    1.237760    1.040450   3.3467   78.45 -0.2615  0.0159  0.2774  1183.2980  0.147599 -401.936723 -401.928073 -401.927129 -401.969673  32.850 -1793.685531 -1804.255920 -1814.331832 -1671.484428
77993    gdb_77994               CC1CC2(C#N)C1N2C       2.22480    1.464130    1.054420   5.0361   81.92 -0.2595  0.0119  0.2714  1203.2591  0.158735 -382.042539 -382.033654 -382.032710 -382.075896  33.423 -1847.815085 -1859.126562 -1869.795470 -1719.131814
77994    gdb_77995               CC1N2C(C)CC12C#C       2.95010    1.261340    1.043950   1.7617   88.03 -0.2246  0.0229  0.2475  1227.6428  0.169197 -365.937599 -365.928326 -365.927381 -365.970961  35.787 -1930.568462 -1942.525646 -1953.786922 -1795.510954
77995    gdb_77996               CC1N2C(C)CC12C#N       2.94038    1.269670    1.048540   4.9332   81.87 -0.2498  0.0022  0.2520  1199.3812  0.159067 -382.043721 -382.034836 -382.033892 -382.076901  33.578 -1848.556800 -1859.868278 -1870.537186 -1719.762461
77996    gdb_77997             CC1NC2(C#N)C(N)C12       2.92688    1.283820    1.056670   3.1068   79.31 -0.2271  0.0077  0.2348  1172.3839  0.148843 -398.090429 -398.081797 -398.080852 -398.123372  32.977 -1729.262319 -1739.843376 -1749.918661 -1606.696634
77997    gdb_77998             CC1NC2(C#N)C(O)C12       3.04925    1.282280    1.074120   3.8329   74.80 -0.2470  0.0001  0.2471  1142.7693  0.136283 -417.971684 -417.963391 -417.962447 -418.004348  31.751 -1667.019702 -1676.924931 -1686.407847 -1551.016505
77998    gdb_77999             CC1OC2(C#C)C(O)C12       3.07595    1.305090    1.089310   1.6940   76.98 -0.2343  0.0104  0.2447  1142.1275  0.133607 -421.745868 -421.737251 -421.736307 -421.778667  33.263 -1686.193239 -1695.895783 -1705.378699 -1570.634947
77999    gdb_78000             CC1OC2(C#N)C(N)C12       2.95465    1.314220    1.077270   3.8829   75.50 -0.2378 -0.0039  0.2339  1143.2306  0.136038 -417.969734 -417.961216 -417.960272 -418.002600  32.144 -1665.796059 -1675.560099 -1685.043015 -1549.919620
78000    gdb_78001             CC1OC2(C#N)C(O)C12       3.06497    1.313360    1.093090   4.1778   71.06 -0.2613 -0.0124  0.2489  1115.2482  0.123282 -437.849577 -437.841304 -437.840360 -437.882234  31.183 -1602.667399 -1611.696626 -1620.586546 -1493.397374
78001    gdb_78002               CN1C2C(O)CC12C#C       3.15106    1.254940    1.056130   2.3619   80.82 -0.2380  0.0282  0.2662  1169.7271  0.145434 -401.858542 -401.849545 -401.848601 -401.891751  34.376 -1744.626250 -1754.978893 -1765.054805 -1622.587672
78002    gdb_78003               CN1C2C(O)CC12C#N       3.14396    1.263470    1.061440   5.0734   74.87 -0.2577  0.0074  0.2651  1141.0148  0.135287 -417.965057 -417.956427 -417.955483 -417.998106  32.211 -1662.861199 -1672.554958 -1682.037875 -1547.099594
78003    gdb_78004             CN1CC2(C#C)C(O)C12       3.09661    1.271230    1.059680   1.7943   81.59 -0.2060  0.0309  0.2369  1174.1451  0.145541 -401.857346 -401.848337 -401.847393 -401.890512  34.330 -1743.875749 -1754.220862 -1764.296774 -1621.810188
78004    gdb_78005             CN1CC2(C#N)C(N)C12       3.02737    1.276920    1.056460   4.8300   79.49 -0.2189  0.0177  0.2367  1168.8373  0.148298 -398.086577 -398.077840 -398.076895 -398.119632  32.834 -1726.845155 -1737.360323 -1747.435607 -1604.349750
78005    gdb_78006             CN1CC2(C#N)C(O)C12       3.09126    1.279070    1.065150   5.1140   75.62 -0.2242  0.0104  0.2346  1145.4611  0.135458 -417.964207 -417.955587 -417.954643 -417.997201  32.074 -1662.327817 -1672.027851 -1681.510767 -1546.531699
78006    gdb_78007               NC1C2C(O)CC12C#N       3.17884    1.251840    1.059730   3.6296   74.17 -0.2638  0.0141  0.2779  1135.3797  0.137610 -417.987394 -417.979258 -417.978314 -418.019853  31.480 -1676.877868 -1686.881616 -1696.364532 -1560.746032
78007    gdb_78008               OC1C2C(O)CC12C#C       3.30550    1.241260    1.062170   2.7865   76.66 -0.2273  0.0284  0.2557  1142.0820  0.134555 -421.757621 -421.749135 -421.748191 -421.790222  33.318 -1693.568352 -1703.353100 -1712.836016 -1577.885813
78008    gdb_78009               OC1C2C(O)CC12C#N       3.30324    1.249700    1.068160   5.2990   70.73 -0.2589  0.0093  0.2682  1112.5185  0.124486 -437.864731 -437.856659 -437.855715 -437.897127  31.018 -1612.176670 -1621.332026 -1630.221946 -1502.742865
78009    gdb_78010               CC1C2C(C)CC12C=O       2.57714    1.263850    1.015230   3.3263   85.72 -0.2406 -0.0152  0.2254  1263.6847  0.181524 -387.083584 -387.074313 -387.073369 -387.117310  35.032 -2034.103681 -2046.950673 -2058.805573 -1892.641190
78010    gdb_78011               CC1C2C(C)OC12C=O       2.61015    1.342510    1.072220   4.3282   78.83 -0.2426 -0.0251  0.2175  1192.2329  0.157097 -423.000096 -422.991073 -422.990129 -423.033656  33.575 -1845.380977 -1856.605858 -1867.274766 -1716.929257
78011    gdb_78012               CC1C2C(O)CC12C=O       2.72746    1.267860    1.034740   2.4169   78.33 -0.2445 -0.0192  0.2252  1198.8313  0.158030 -423.010913 -423.001937 -423.000993 -423.044392  33.709 -1852.168742 -1863.423116 -1874.092024 -1723.666194
78012    gdb_78013               CC1C2N(C)CC12C=O       2.61080    1.303540    1.034280   3.6168   82.86 -0.2142 -0.0192  0.1950  1227.9128  0.169327 -403.113523 -403.104225 -403.103281 -403.147402  34.298 -1904.286502 -1916.227371 -1927.489275 -1769.297394
78013    gdb_78014             CC1CC2(C=O)C(O)C12       2.80063    1.254360    1.036250   2.2679   78.59 -0.2451 -0.0216  0.2235  1205.5951  0.157991 -423.009762 -423.000816 -422.999872 -423.043151  33.691 -1851.446479 -1862.719678 -1873.388586 -1722.887455
78014    gdb_78015               CC1CC2(C=O)C1N2C       2.01309    1.556090    1.058440   3.2737   81.74 -0.2428 -0.0248  0.2180  1215.1117  0.169400 -403.118682 -403.109563 -403.108619 -403.152339  34.191 -1907.523821 -1919.577014 -1930.838918 -1772.395405
78015    gdb_78016               CC1N2C(C)CC12C=O       2.75148    1.274720    1.044410   3.1773   81.68 -0.2369 -0.0291  0.2077  1222.5052  0.169542 -403.118911 -403.109735 -403.108791 -403.152542  34.411 -1907.667521 -1919.684945 -1930.946849 -1772.522790
78016    gdb_78017             CC1OC2(C=O)C(O)C12       2.80826    1.336110    1.100150   3.3852   71.11 -0.2454 -0.0336  0.2117  1132.5219  0.133848 -458.924602 -458.916070 -458.915126 -458.957692  31.908 -1661.674580 -1671.429835 -1680.912751 -1546.042869
78017    gdb_78018               CN1C2C(O)CC12C=O       2.87596    1.285320    1.055200   2.7836   74.67 -0.2443 -0.0282  0.2161  1162.6993  0.145972 -439.041669 -439.032798 -439.031854 -439.075059  32.971 -1722.864238 -1733.295320 -1743.371232 -1600.683215
78018    gdb_78019             CN1CC2(C=O)C(O)C12       2.80653    1.305220    1.059710   4.2262   75.39 -0.2160 -0.0264  0.1896  1167.2870  0.145855 -439.037379 -439.028457 -439.027513 -439.070827  32.919 -1720.172224 -1730.571303 -1740.647215 -1598.027597
78019    gdb_78020               OC1C2C(O)CC12C=O       3.04830    1.255110    1.061750   3.3392   70.72 -0.2449 -0.0249  0.2201  1136.3522  0.134999 -458.938407 -458.930066 -458.929121 -458.971228  31.780 -1670.337342 -1680.212451 -1689.694739 -1554.536831
78020    gdb_78021                CC12CCC(O)C1C2O       2.53449    1.468040    1.295310   2.2527   77.70 -0.2387  0.0634  0.3022  1104.5649  0.183145 -424.225689 -424.216863 -424.215919 -424.258458  34.985 -1986.599995 -1999.725601 -2011.580501 -1844.280954
78021    gdb_78022                CC12OCC(O)C1C2O       2.63183    1.530590    1.327590   2.7433   70.94 -0.2207  0.0522  0.2729  1049.1368  0.158719 -460.141252 -460.132608 -460.131664 -460.173895  33.638 -1797.281785 -1808.743864 -1819.412772 -1667.998616
78022    gdb_78023                CC1C2C(C)CCC12C       2.23277    1.401620    1.217600   0.1241   92.47 -0.2482  0.0795  0.3276  1243.8090  0.229559 -352.371145 -352.361371 -352.360427 -352.404939  38.167 -2350.541410 -2366.627603 -2380.854487 -2182.635689
78023    gdb_78024                CC1C2C(C)CCC12O       2.24155    1.421570    1.224420   1.2502   84.95 -0.2419  0.0778  0.3196  1193.5833  0.205915 -388.295040 -388.285547 -388.284603 -388.328541  37.079 -2166.451605 -2180.936395 -2193.977287 -2011.476962
78024    gdb_78025                CC1C2C(C)COC12C       2.32031    1.468280    1.251100   1.3190   85.34 -0.2217  0.0795  0.3012  1182.5233  0.205333 -388.291390 -388.281753 -388.280809 -388.325221  36.750 -2164.161197 -2178.555626 -2191.596518 -2009.393632
78025    gdb_78026                CC1C2C(C)OCC12C       2.38123    1.455200    1.260890   1.4169   85.73 -0.2419  0.0842  0.3261  1176.2488  0.205730 -388.298220 -388.288866 -388.287921 -388.331444  36.457 -2168.447083 -2183.019097 -2196.059362 -2013.298621
78026    gdb_78027                CC1C2C(C)OCC12O       2.39038    1.476040    1.268300   1.3721   78.21 -0.2463  0.0754  0.3217  1126.1849  0.182048 -424.220272 -424.211192 -424.210248 -424.253222  35.382 -1983.200779 -1996.166997 -2008.021897 -1840.995317
78027    gdb_78028                CC1C2C(O)CCC12C       2.29112    1.436590    1.239930   1.3591   85.33 -0.2488  0.0740  0.3228  1181.5252  0.205916 -388.295581 -388.285961 -388.285017 -388.329549  36.970 -2166.791087 -2181.196184 -2194.237076 -2012.109491
78028    gdb_78029                CC1C2C(O)CCC12O       2.30378    1.459970    1.247940   1.6169   77.88 -0.2435  0.0717  0.3152  1130.2467  0.182214 -424.219584 -424.210219 -424.209275 -424.253330  35.901 -1982.769053 -1995.556431 -2007.411331 -1841.063088
78029    gdb_78030                CC1C2C(O)COC12C       2.35635    1.595330    1.278710   1.7614   78.52 -0.2299  0.0672  0.2971  1105.8409  0.181455 -424.215349 -424.205986 -424.205042 -424.249080  35.513 -1980.111552 -1992.900186 -2004.755086 -1838.396175
78030    gdb_78031              CC1CCC2(C)C(O)C12       2.39430    1.412440    1.261310   1.3974   85.29 -0.2384  0.0685  0.3070  1179.6357  0.206095 -388.298400 -388.289011 -388.288067 -388.331671  36.837 -2168.560035 -2183.110086 -2196.150978 -2013.441065
78031    gdb_78032              CC1CCC2(O)C(O)C12       2.39726    1.434960    1.268660   1.9923   77.81 -0.2339  0.0635  0.2975  1128.9366  0.182349 -424.221017 -424.211879 -424.210935 -424.254067  35.786 -1983.668273 -1996.598096 -2008.452996 -1841.525562
78032    gdb_78033              CC1COC2(C)C(O)C12       2.50345    1.472020    1.311880   1.2033   77.72 -0.2318  0.0770  0.3088  1114.6957  0.181931 -424.217965 -424.208727 -424.207783 -424.251432  35.290 -1981.753116 -1994.620188 -2006.475088 -1839.872076
78033    gdb_78034              CC1OCC2(C)C(O)C12       2.54731    1.461610    1.305300   2.1605   78.09 -0.2322  0.0768  0.3090  1114.5263  0.182755 -424.224611 -424.215832 -424.214888 -424.257300  34.588 -1985.923540 -1999.078639 -2010.933539 -1843.554299
78034    gdb_78035                CC1OCC2(C)C1N2C       2.25621    1.531980    1.306890   0.8010   82.19 -0.2184  0.0862  0.3046  1143.3998  0.193442 -404.333541 -404.324151 -404.323207 -404.367033  35.834 -2042.007157 -2055.667401 -2068.115297 -1893.404241
78035    gdb_78036              CC1OCC2(O)C(O)C12       2.55263    1.482100    1.314020   0.8824   70.54 -0.2320  0.0649  0.2970  1064.3023  0.159053 -460.145671 -460.137177 -460.136233 -460.178079  33.518 -1800.054747 -1811.610953 -1822.279861 -1670.624113
78036    gdb_78037                CN1C2C(O)CCC12C       2.44344    1.448300    1.273080   2.3859   82.15 -0.2138  0.0676  0.2814  1141.5211  0.193803 -404.330711 -404.321174 -404.320230 -404.364997  36.207 -2040.231307 -2053.799306 -2066.247202 -1892.126633
78037    gdb_78038                OC1C2C(O)CCC12O       2.54021    1.492010    1.303930   1.7660   70.27 -0.2370  0.0607  0.2977  1053.6313  0.159449 -460.148954 -460.140401 -460.139457 -460.181460  33.902 -1802.114859 -1813.634042 -1824.302950 -1672.745721
78038    gdb_78039           CC1(C)C2C(O)C(=N)N12       2.51265    1.427780    1.264910   3.1575   77.23 -0.2407  0.0000  0.2406  1105.8263  0.157883 -419.165577 -419.156478 -419.155534 -419.198784  34.705 -1788.346684 -1799.523247 -1810.192155 -1659.313264
78039    gdb_78040           CC1(C)C2C(O)C(=O)N12       2.52419    1.454110    1.279730   2.7065   72.58 -0.2381 -0.0150  0.2231  1080.0749  0.145310 -439.066549 -439.057446 -439.056501 -439.099838  34.030 -1738.476661 -1748.762161 -1758.837446 -1616.232261
78040    gdb_78041             CC1(C)C2C1C(=O)C2O       2.88659    1.230310    1.116210   2.8983   76.87 -0.2387 -0.0171  0.2216  1185.9292  0.157029 -423.015062 -423.005831 -423.004887 -423.048670  34.811 -1854.772277 -1865.866636 -1876.535544 -1726.350678
78041    gdb_78042             CC1(O)C2C1C(=O)C2O       2.93241    1.238010    1.115790   2.7426   69.89 -0.2401 -0.0203  0.2198  1137.3779  0.133241 -458.938905 -458.930005 -458.929061 -458.972156  33.677 -1670.649841 -1680.174173 -1689.657089 -1555.119159
78042    gdb_78043             CC1C2C(C1=O)C2(C)C       2.75055    1.242740    1.104170   3.3034   84.19 -0.2329 -0.0077  0.2252  1237.0394  0.180616 -387.094520 -387.085066 -387.084121 -387.128147  36.048 -2040.966120 -2053.698278 -2065.552550 -1899.441505
78043    gdb_78044             CC1C2C(C1=O)C2(C)O       2.79056    1.251000    1.104650   2.4653   77.12 -0.2340 -0.0102  0.2238  1187.8336  0.156774 -423.019088 -423.009924 -423.008980 -423.052442  34.968 -1857.298628 -1868.435030 -1879.103938 -1728.717642
78044    gdb_78045             CC1C2N(C1=O)C2(C)C       2.75009    1.321940    1.137090   3.9172   80.10 -0.2370 -0.0071  0.2300  1190.8621  0.168803 -403.145071 -403.135656 -403.134712 -403.178729  35.320 -1924.083156 -1935.950606 -1947.212510 -1788.955368
78045    gdb_78046             CC1N2C(C1=O)C2(C)C       2.75260    1.290840    1.142000   2.4726   80.95 -0.2363 -0.0222  0.2140  1194.4831  0.168669 -403.134602 -403.125246 -403.124302 -403.168148  35.350 -1917.513764 -1929.418238 -1940.680142 -1782.315695
78046    gdb_78047             CN1C2C(C1=O)C2(C)C       2.68739    1.340880    1.211110   3.7929   80.69 -0.2291  0.0175  0.2466  1155.3913  0.169390 -403.150304 -403.140931 -403.139987 -403.183918  35.030 -1927.366911 -1939.260716 -1950.522620 -1792.211512
78047    gdb_78048             CN1C2C(C1=O)C2(C)O       2.71885    1.352290    1.220420   2.9226   73.54 -0.2322  0.0154  0.2476  1103.5482  0.145561 -439.074751 -439.065653 -439.064709 -439.108108  33.946 -1743.623490 -1753.912128 -1763.988040 -1621.421760
78048    gdb_78049              CC1(C)C2C1C(O)C2O       2.96194    1.152320    1.088780   1.4336   78.90 -0.2426  0.0616  0.3042  1241.9583  0.181190 -424.193942 -424.184577 -424.183633 -424.227253  36.547 -1966.678467 -1979.465845 -1991.320745 -1824.699536
78049    gdb_78050              CC1(O)C2C1C(O)C2O       3.02439    1.156390    1.087790   2.6207   71.64 -0.2451  0.0597  0.3048  1193.0827  0.157289 -460.117382 -460.108272 -460.107328 -460.150470  35.501 -1782.303145 -1793.472805 -1804.141713 -1653.299217
78050    gdb_78051              CC1C(O)C2N1C2(C)C       2.81990    1.188810    1.101110   0.8219   82.68 -0.2239  0.0652  0.2891  1259.6687  0.192259 -404.309142 -404.299349 -404.298405 -404.342887  37.724 -2026.696565 -2040.103923 -2052.551819 -1878.252409
78051    gdb_78052              CC1C2C(C1C)C2(C)C       2.70197    1.146500    1.055950   0.0661   93.58 -0.2423  0.0899  0.3322  1357.2216  0.227526 -352.341296 -352.331137 -352.330193 -352.375293  39.694 -2331.810894 -2347.655496 -2361.882380 -2164.032557
78052    gdb_78053              CC1C2C(C1C)C2(C)O       2.75285    1.150960    1.055230   1.3320   86.06 -0.2376  0.0760  0.3136  1308.1314  0.203664 -388.265301 -388.255381 -388.254437 -388.299112  38.654 -2147.790115 -2162.006958 -2175.047850 -1993.010000
78053    gdb_78054              CC1C2C(C1O)C2(C)C       2.79877    1.147670    1.067780   1.5750   86.18 -0.2409  0.0704  0.3113  1302.3766  0.204146 -388.266695 -388.256837 -388.255893 -388.300446  38.387 -2148.664862 -2162.920612 -2175.961504 -1993.847097
78054    gdb_78055              CC1C2C(C1O)C2(C)O       2.85340    1.152050    1.066750   0.6146   78.78 -0.2372  0.0667  0.3039  1253.2279  0.180320 -424.190687 -424.181101 -424.180157 -424.224202  37.310 -1964.635925 -1977.284624 -1989.139524 -1822.785006
78055    gdb_78056              CC1C2C(C=O)C1C2=O       2.92279    1.328430    1.075950   2.1936   74.02 -0.2492 -0.0376  0.2117  1125.1811  0.134021 -421.789249 -421.780796 -421.779852 -421.822766  30.868 -1713.415207 -1723.220663 -1732.703579 -1598.307466
78056    gdb_78057              CC1C2N(C=O)C1C2=O       2.69914    1.420030    1.092620   3.4845   72.22 -0.2518 -0.0188  0.2330  1101.5312  0.122614 -437.841218 -437.833040 -437.832096 -437.874161  30.101 -1597.422051 -1606.510891 -1615.400811 -1488.331494
78057    gdb_78058              CN1C2C(C=O)C1C2=O       3.30655    1.190430    0.982350   2.3728   72.46 -0.2441 -0.0335  0.2106  1180.4654  0.122291 -437.825862 -437.817588 -437.816644 -437.859080  30.189 -1587.786023 -1596.814622 -1605.704542 -1478.868031
78058    gdb_78059              OC1C2N(C=N)C1C2=O       3.01570    1.417710    1.138880   4.1963   69.46 -0.2298 -0.0196  0.2102  1051.9062  0.111215 -453.861400 -453.853449 -453.852504 -453.893860  29.805 -1461.482266 -1469.824371 -1478.120667 -1358.465996
78059    gdb_78060              OC1C2N(C=O)C1C2=O       3.21793    1.400300    1.151630   1.4216   64.21 -0.2641 -0.0335  0.2306  1019.7950  0.099258 -473.766236 -473.758551 -473.757606 -473.798509  28.554 -1414.036938 -1421.657408 -1429.360708 -1317.640888
78060    gdb_78061              CC1C2C(C=O)C2C1=O       2.35884    1.314950    1.190510   3.4157   74.48 -0.2511 -0.0438  0.2073  1127.8553  0.134177 -421.823608 -421.815101 -421.814157 -421.857133  31.172 -1734.975789 -1744.747359 -1754.230275 -1619.873068
78061    gdb_78062              CC1C2C(C=O)N2C1=O       2.08118    1.721280    1.643440   4.9331   70.02 -0.2494 -0.0578  0.1915   959.5278  0.122482 -437.868179 -437.859828 -437.858884 -437.901138  30.283 -1614.340321 -1623.320602 -1632.210522 -1505.259804
78062    gdb_78063              CC1C2C(N2C=O)C1=O       3.71994    1.080800    0.894740   4.2815   72.67 -0.2491 -0.0333  0.2158  1265.4229  0.122287 -437.871418 -437.862965 -437.862021 -437.904879  30.434 -1616.372823 -1625.289098 -1634.179018 -1507.607315
78063    gdb_78064              CC1N2C(C=O)C2C1=O       2.08403    1.696140    1.625580   3.2347   70.90 -0.2463 -0.0635  0.1828   964.4747  0.122147 -437.854728 -437.846320 -437.845376 -437.887814  30.434 -1605.899697 -1614.844211 -1623.734131 -1496.898874
78064    gdb_78065              CN1C2C(C=O)C2C1=O       2.21619    1.668270    1.489100   4.4789   70.59 -0.2376 -0.0444  0.1932   982.7002  0.122952 -437.878093 -437.869624 -437.868680 -437.911836  30.094 -1620.561445 -1629.467681 -1638.357601 -1511.972895
78065    gdb_78066              OC1C2C(C=O)C2C1=O       2.45408    1.341630    1.228380   3.5083   67.58 -0.2477 -0.0412  0.2065  1067.5996  0.110636 -457.748582 -457.740336 -457.739392 -457.781894  29.933 -1551.563066 -1559.720683 -1568.017607 -1449.441624
78066    gdb_78067              OC1C2C(C=O)N2C1=N       2.10771    1.815440    1.651920   2.7926   67.44 -0.2532 -0.0731  0.1800   919.5360  0.112271 -453.897311 -453.889603 -453.888659 -453.929575  28.838 -1484.016742 -1492.511331 -1500.808255 -1380.877480
78067    gdb_78068              OC1C2C(C=O)N2C1=O       2.11685    1.820370    1.668260   4.3153   62.66 -0.2559 -0.0816  0.1743   901.6439  0.099666 -473.794796 -473.787066 -473.786122 -473.827313  28.259 -1431.958595 -1439.550827 -1447.254755 -1335.715657
78068    gdb_78069              OC1C2C(N2C=O)C1=O       3.94340    1.079430    0.897930   2.5480   65.38 -0.2581 -0.0433  0.2148  1211.1033  0.098588 -473.790802 -473.782537 -473.781592 -473.824329  29.204 -1429.452324 -1436.708838 -1444.412139 -1333.843171
78069    gdb_78070             CC1C(O)C2C(C=O)N12       2.08266    1.688500    1.566320   2.4909   72.34 -0.2381 -0.0210  0.2171   995.4284  0.145616 -439.032266 -439.023282 -439.022338 -439.065913  32.807 -1716.963770 -1727.323944 -1737.399856 -1594.944018
78070    gdb_78071               CC1C2C(C1C)N2C=O       3.58892    1.025530    0.859160   3.8062   82.28 -0.2386  0.0053  0.2439  1378.3502  0.169552 -403.127913 -403.118766 -403.117822 -403.161796  34.001 -1913.316357 -1925.351979 -1936.613883 -1778.329758
78071    gdb_78072               CC1C2C(C1O)N2C=O       3.79119    1.030590    0.871330   4.2128   75.11 -0.2429  0.0024  0.2453  1319.6128  0.145866 -439.052037 -439.043104 -439.042160 -439.085741  32.823 -1729.370251 -1739.762427 -1749.838339 -1607.386266
78072    gdb_78073               CC1C2C(C=O)C2C1C       2.20438    1.243360    1.211400   3.5708   84.21 -0.2374 -0.0181  0.2193  1214.3629  0.181417 -387.070249 -387.060900 -387.059956 -387.104389  34.916 -2025.735849 -2038.533895 -2050.388795 -1884.533146
78073    gdb_78074               CC1C2C(C=O)C2C1O       2.26050    1.309210    1.286020   4.6195   76.76 -0.2323 -0.0129  0.2194  1133.5930  0.158074 -423.000352 -422.991393 -422.990449 -423.034009  33.490 -1845.541620 -1856.806661 -1867.475569 -1717.150768
78074    gdb_78075               CC1C2C(C=O)N2C1C       1.98331    1.592650    1.522870   2.2315   80.50 -0.2384 -0.0362  0.2021  1065.4285  0.169795 -403.104807 -403.095705 -403.094761 -403.138354  33.961 -1898.817134 -1910.880994 -1922.142898 -1763.619692
78075    gdb_78076               OC1C2C(C1O)N2C=O       4.05599    1.025580    0.877890   4.1342   67.62 -0.2476 -0.0026  0.2450  1264.0534  0.122983 -474.978135 -474.969764 -474.968820 -475.011310  30.924 -1546.662848 -1555.629952 -1564.519872 -1437.461849
78076    gdb_78077               OC1C2C(C=O)C2C1O       2.12913    1.816150    1.618730   3.4566   68.26 -0.2568 -0.0409  0.2159   940.5164  0.135814 -458.937667 -458.929768 -458.928823 -458.969891  30.480 -1669.872985 -1680.025453 -1689.507742 -1553.697851
78077    gdb_78078               CC12CC(C#C)C1C2O       3.23166    1.279990    1.089910   1.5440   81.87 -0.2436  0.0409  0.2845  1165.7493  0.157306 -385.827906 -385.818749 -385.817805 -385.861177  35.137 -1874.006055 -1885.147478 -1895.816386 -1745.629009
78078    gdb_78079               CC12CC(C#N)C1C2O       3.25500    1.289550    1.101930   4.2670   76.39 -0.2654  0.0279  0.2933  1135.6983  0.147238 -401.936772 -401.928054 -401.927110 -401.969795  32.918 -1793.716279 -1804.243997 -1814.319909 -1671.560984
78079    gdb_78080               CC12NC(C#N)C1C2O       3.18005    1.303270    1.103420   5.9924   73.01 -0.2429  0.0096  0.2525  1120.6706  0.135790 -417.968300 -417.959839 -417.958895 -418.001151  32.053 -1664.896211 -1674.696019 -1684.178935 -1549.010359
78080    gdb_78081               CC12OC(C#C)C1C2O       3.16272    1.339730    1.123720   1.8197   74.87 -0.2322  0.0128  0.2450  1115.2383  0.133203 -421.743399 -421.734598 -421.733654 -421.776464  33.434 -1684.643919 -1694.231002 -1703.713918 -1569.252544
78081    gdb_78082               CC12OC(C#N)C1C2O       3.22162    1.366520    1.143080   4.9257   69.66 -0.2586 -0.0010  0.2575  1078.7982  0.122543 -437.846528 -437.837975 -437.837031 -437.879468  31.625 -1600.754124 -1609.607648 -1618.497568 -1491.661684
78082    gdb_78083               CC1C2C(CC12C)C#C       2.65568    1.215490    0.992330   0.9601   89.81 -0.2424  0.0535  0.2959  1295.3247  0.180797 -349.901076 -349.891643 -349.890699 -349.934779  36.429 -2056.254122 -2069.000084 -2080.854985 -1915.033221
78083    gdb_78084               CC1C2C(CC12C)C#N       2.65518    1.222570    0.996570   4.4022   84.26 -0.2649  0.0339  0.2988  1265.5929  0.170657 -366.009985 -366.000939 -365.999994 -366.043496  34.255 -1975.991328 -1988.090957 -1999.352233 -1841.027320
78084    gdb_78085               CC1C2C(CC12O)C#C       2.73285    1.212270    0.995390   1.9817   82.48 -0.2462  0.0515  0.2978  1250.6572  0.156984 -385.823550 -385.814325 -385.813381 -385.857097  35.402 -1871.272626 -1882.371378 -1893.040286 -1743.068772
78085    gdb_78086               CC1C2C(CC12O)C#N       2.73429    1.217740    0.998680   5.4903   76.97 -0.2676  0.0320  0.2996  1221.7811  0.146790 -401.931954 -401.923104 -401.922160 -401.965324  33.241 -1790.692940 -1801.137828 -1811.213740 -1668.755391
78086    gdb_78087               CC1C2C(NC12C)C#N       2.75728    1.268320    1.034310   3.5090   80.83 -0.2338  0.0144  0.2482  1215.3451  0.159057 -382.044618 -382.035640 -382.034696 -382.078115  33.673 -1849.119676 -1860.372795 -1871.041703 -1720.524256
78087    gdb_78088               CC1C2C(OC12C)C#C       2.80869    1.275630    1.040360   1.6689   82.50 -0.2373  0.0249  0.2622  1221.8373  0.156467 -385.820014 -385.810757 -385.809813 -385.853675  34.971 -1869.053754 -1880.132426 -1890.801334 -1740.921437
78088    gdb_78089               CC1C2C(OC12C)C#N       2.81163    1.283840    1.046130   4.4070   77.04 -0.2584  0.0036  0.2620  1192.6314  0.146158 -401.925836 -401.916938 -401.915994 -401.959308  32.917 -1786.853840 -1797.268607 -1807.344519 -1664.980297
78089    gdb_78090               CC1N2C(CC12C)C#C       2.64253    1.278510    1.029460   2.0357   86.31 -0.2291  0.0408  0.2699  1247.6132  0.168940 -365.939877 -365.930583 -365.929639 -365.973426  35.702 -1931.997927 -1943.941933 -1955.203837 -1797.057764
78090    gdb_78091               CC1N2C(CC12C)C#N       2.64232    1.286880    1.034540   5.2953   80.71 -0.2487  0.0197  0.2685  1218.2956  0.158708 -382.047193 -382.038272 -382.037328 -382.080552  33.591 -1850.735512 -1862.024398 -1872.693306 -1722.053496
78091    gdb_78092               CN1C2C(CC12C)C#N       2.80065    1.234380    1.021080   3.9379   81.46 -0.2512  0.0298  0.2811  1225.5139  0.158590 -382.045134 -382.036197 -382.035253 -382.078582  33.485 -1849.443471 -1860.722317 -1871.391225 -1720.817303
78092    gdb_78093               OC1C2C(CC12O)C#C       2.80956    1.226330    1.010720   1.6892   75.00 -0.2473  0.0496  0.2969  1193.3262  0.133522 -421.748763 -421.739889 -421.738945 -421.781982  34.037 -1688.009878 -1697.551152 -1707.034068 -1572.715139
78093    gdb_78094               OC1C2C(CC12O)C#N       2.81408    1.232120    1.014810   5.0762   69.68 -0.2659  0.0303  0.2962  1164.1674  0.123375 -437.857085 -437.848618 -437.847674 -437.890089  31.827 -1607.378736 -1616.286226 -1625.176146 -1498.326457
78094    gdb_78095               CC12CC(C=O)C1C2O       3.07803    1.359250    1.129680   3.2875   76.33 -0.2396 -0.0380  0.2016  1128.5649  0.158154 -423.008870 -423.000146 -422.999202 -423.041988  33.117 -1850.886741 -1862.299247 -1872.968155 -1722.157662
78095    gdb_78096               CC12CN(C=O)C1C2O       2.98043    1.276790    1.083230   4.5126   74.62 -0.2305  0.0238  0.2544  1161.0583  0.146436 -439.067319 -439.058476 -439.057532 -439.100795  32.739 -1738.959843 -1749.408496 -1759.484408 -1616.832787
78096    gdb_78097               CC12OC(C=O)C1C2O       3.22268    1.339580    1.146980   2.7087   68.94 -0.2410 -0.0226  0.2184  1094.4858  0.132967 -458.921283 -458.912508 -458.911564 -458.954742  32.331 -1659.591878 -1669.194648 -1678.677564 -1544.191717
78097    gdb_78098               CC1C2C(CC12C)C=O       2.62734    1.148320    0.939030   3.2470   84.46 -0.2435 -0.0183  0.2252  1332.5823  0.180870 -387.079776 -387.070349 -387.069405 -387.114045  35.195 -2031.714127 -2044.463228 -2056.318128 -1890.592373
78098    gdb_78099               CC1C2C(CC12O)C=O       2.69419    1.147310    0.941680   3.8378   76.99 -0.2432 -0.0199  0.2233  1285.5088  0.157139 -423.002366 -422.993173 -422.992229 -423.036447  34.127 -1846.805423 -1857.923627 -1868.592535 -1718.680635
78099    gdb_78100               CC1C2C(OC12C)C=O       2.69171    1.227040    0.998240   3.1144   77.02 -0.2401 -0.0322  0.2079  1249.4094  0.156293 -422.999754 -422.990447 -422.989503 -423.034126  33.929 -1845.166369 -1856.213038 -1866.881946 -1717.224187
78100    gdb_78101               CC1C2N(CC12C)C=O       2.79172    1.258900    1.045000   4.2737   81.81 -0.2298  0.0275  0.2573  1225.9432  0.170010 -403.144214 -403.135013 -403.134068 -403.178158  34.079 -1923.545381 -1935.547118 -1946.808394 -1788.597060
78101    gdb_78102               CC1C2N(CC12O)C=O       2.83055    1.271360    1.052860   4.2288   74.18 -0.2315  0.0238  0.2553  1170.8980  0.146298 -439.065155 -439.056248 -439.055304 -439.098792  32.969 -1737.601914 -1748.010406 -1758.086318 -1615.575886
78102    gdb_78103               CC1N2C(CC12C)C=O       2.61901    1.286590    1.036320   3.0272   80.09 -0.2366 -0.0232  0.2133  1231.1643  0.168850 -403.120886 -403.111579 -403.110635 -403.155020  34.457 -1908.906851 -1920.842072 -1932.103976 -1774.077757
78103    gdb_78104               CN1C2C(CC12C)C=O       2.79636    1.152210    0.959890   2.6973   81.83 -0.2427 -0.0231  0.2196  1293.2260  0.168821 -403.114896 -403.105595 -403.104651 -403.149062  34.428 -1905.148072 -1917.087058 -1928.348962 -1770.339058
78104    gdb_78105               OC1C2C(CC12O)C=O       2.79465    1.156070    0.956880   3.3049   69.76 -0.2448 -0.0212  0.2237  1227.5281  0.133579 -458.927391 -458.918520 -458.917576 -458.961199  32.802 -1663.424703 -1672.967232 -1682.450148 -1548.243543
78105    gdb_78106               OC1C2N(CC12O)C=O       3.01266    1.290970    1.090830   4.1904   67.09 -0.2328  0.0200  0.2528  1106.6903  0.122668 -474.988034 -474.979469 -474.978525 -475.021241  31.635 -1552.874559 -1561.719926 -1570.609846 -1443.693641
78106    gdb_78107            CC1(C)CC2(O)C(O)C12       2.18836    1.612630    1.136680   2.0129   78.71 -0.2356  0.0636  0.2992  1157.8002  0.179935 -424.193094 -424.183387 -424.182442 -424.226531  37.796 -1966.146339 -1978.719110 -1990.573382 -1824.246474
78107    gdb_78108            CC1(O)CC2(O)C(O)C12       2.27098    1.602400    1.148340   1.4956   71.63 -0.2326  0.0689  0.3015  1109.7739  0.156563 -460.123294 -460.114045 -460.113100 -460.156278  36.397 -1786.012978 -1797.095415 -1807.763695 -1656.943790
78108    gdb_78109              CC12CC(C)(C)C1C2O       2.16974    1.594800    1.128650   1.6158   86.13 -0.2367  0.0729  0.3096  1207.7586  0.203756 -388.271429 -388.261536 -388.260592 -388.304982  38.796 -2151.635490 -2165.869276 -2178.910168 -1996.693477
78109    gdb_78110              CC12CC(C)(O)C1C2O       2.25638    1.626790    1.157420   2.8181   78.63 -0.2303  0.0609  0.2912  1147.6624  0.180776 -424.205566 -424.196263 -424.195319 -424.238565  36.981 -1973.972632 -1986.798916 -1998.653816 -1831.797917
78110    gdb_78111              CC12OC(C)(C)C1C2O       2.21177    1.715360    1.190690   1.8183   78.59 -0.2292  0.0728  0.3020  1133.5835  0.179797 -424.198744 -424.189211 -424.188267 -424.232040  37.147 -1969.691765 -1982.373722 -1994.228622 -1827.703421
78111    gdb_78112              CC1C2C1(C)CC2(C)C       2.49694    1.289480    1.047650   0.2330   93.71 -0.2379  0.0897  0.3276  1327.0732  0.226986 -352.347718 -352.337420 -352.336476 -352.381766  40.201 -2335.840757 -2351.598135 -2365.825019 -2168.094423
78112    gdb_78113              CC1C2C1(C)CC2(C)O       2.55571    1.295720    1.053560   1.1300   86.70 -0.2355  0.0786  0.3141  1280.3357  0.203344 -388.274950 -388.264924 -388.263979 -388.308767  39.074 -2153.844949 -2167.995277 -2181.035541 -1999.068599
78113    gdb_78114              CC1C2C1(C)OC2(C)C       2.58589    1.344930    1.088090   1.5093   86.59 -0.2217  0.0922  0.3139  1262.5614  0.202614 -388.274771 -388.264639 -388.263694 -388.308711  39.010 -2153.732625 -2167.816437 -2180.856701 -1999.033458
78114    gdb_78115              CC1C2C1(O)CC2(C)C       2.60913    1.286790    1.062740   1.1486   86.35 -0.2411  0.0761  0.3171  1274.7106  0.203370 -388.271665 -388.261655 -388.260710 -388.305427  39.036 -2151.783582 -2165.943950 -2178.984214 -1996.972719
78115    gdb_78116              CC1C2C1(O)CC2(C)O       2.67638    1.291310    1.068030   2.3682   79.30 -0.2394  0.0741  0.3135  1228.2807  0.179570 -424.198283 -424.188500 -424.187556 -424.231873  37.973 -1969.402484 -1981.927563 -1993.782463 -1827.598627
78116    gdb_78117              CN1C2C1(C)CC2(C)C       2.58466    1.331730    1.083140   1.3301   90.92 -0.2055  0.0914  0.2969  1280.0232  0.214998 -368.380226 -368.370083 -368.369138 -368.414104  39.494 -2207.635648 -2222.601110 -2236.234371 -2046.160012
78117    gdb_78118              CN1C2C1(C)CC2(C)O       2.64414    1.338510    1.089180   0.6305   83.77 -0.2087  0.0802  0.2890  1233.2001  0.191243 -404.307052 -404.297127 -404.296183 -404.340776  38.436 -2025.385071 -2038.709598 -2051.157494 -1876.927737
78118    gdb_78119            CC1C2C(C#C)C(=O)N12       2.26663    1.604620    1.314480   3.6099   74.75 -0.2468 -0.0175  0.2293  1033.2418  0.122481 -400.692721 -400.684331 -400.683386 -400.725643  31.435 -1640.914700 -1649.871136 -1658.760428 -1532.066989
78119    gdb_78120            CC1C2C(C#N)C(=N)N12       2.25274    1.622980    1.329870   2.3807   74.39 -0.2635 -0.0179  0.2457  1021.3596  0.124397 -396.898022 -396.889881 -396.888937 -396.930809  30.232 -1608.867815 -1617.979873 -1626.869793 -1499.575200
78120    gdb_78121            CC1C2C(C#N)C(=O)N12       2.25834    1.636060    1.328560   3.8623   69.73 -0.2712 -0.0370  0.2342  1004.4567  0.112095 -416.797805 -416.789762 -416.788818 -416.830572  29.409 -1558.251684 -1566.536685 -1574.833609 -1455.684083
78121    gdb_78122              CC1C2C1C(=O)C2C#C       2.87692    1.288610    1.075660   3.3537   80.13 -0.2372 -0.0191  0.2181  1165.3978  0.134010 -384.644918 -384.636319 -384.635375 -384.678170  32.430 -1759.522058 -1769.236525 -1778.719441 -1644.504051
78122    gdb_78123              CC1C2C1C(=O)C2C#N       2.86217    1.298600    1.081210   5.8135   74.73 -0.2644 -0.0387  0.2258  1137.9752  0.123741 -400.751231 -400.743013 -400.742069 -400.784272  30.320 -1677.630251 -1686.694619 -1695.584539 -1568.857214
78123    gdb_78124              CC1C2N1C(C#C)C2=O       2.82854    1.345080    1.108480   2.5420   76.97 -0.2434 -0.0334  0.2100  1126.8917  0.122076 -400.678330 -400.669881 -400.668937 -400.711410  31.624 -1631.884218 -1640.803631 -1649.693551 -1523.135653
78124    gdb_78125              CC1C2N1C(C#N)C2=O       2.81316    1.356310    1.113450   5.8105   71.49 -0.2691 -0.0538  0.2153  1100.5214  0.111720 -416.782528 -416.774445 -416.773501 -416.815404  29.579 -1548.665229 -1556.925130 -1565.222054 -1446.166027
78125    gdb_78126              CN1C2C1C(=O)C2C#C       2.94487    1.329320    1.098800   2.2722   77.08 -0.2312 -0.0317  0.1995  1123.6567  0.121964 -400.673631 -400.665116 -400.664172 -400.706889  31.583 -1628.935553 -1637.813550 -1646.703470 -1520.298685
78126    gdb_78127              OC1C2C1C(=O)C2C#C       2.88577    1.327420    1.097620   3.2432   72.69 -0.2388 -0.0194  0.2194  1104.8749  0.110504 -420.569759 -420.561532 -420.560588 -420.602662  31.034 -1576.025877 -1584.196044 -1592.492968 -1473.903807
78127    gdb_78128              OC1C2C1C(=O)C2C#N       2.86856    1.340450    1.105380   6.0684   67.42 -0.2655 -0.0388  0.2267  1076.6277  0.100233 -436.675960 -436.668126 -436.667182 -436.708635  28.907 -1494.063788 -1501.591386 -1509.295314 -1398.176021
78128    gdb_78129            CC1C2C(C=O)C(=O)N12       2.20514    1.703520    1.330230   2.0613   69.80 -0.2522 -0.0437  0.2086  1007.2835  0.122421 -437.871106 -437.862710 -437.861766 -437.904437  30.262 -1616.177040 -1625.129083 -1634.019003 -1507.329956
78129    gdb_78130              CC1C2C1C(=N)N2C=O       2.52888    1.472150    1.249960   4.7070   75.78 -0.2532 -0.0213  0.2318  1070.1690  0.135705 -418.002588 -417.994233 -417.993289 -418.035833  30.766 -1686.412240 -1696.278564 -1705.761480 -1570.773626
78130    gdb_78131              CC1C2C1C(=O)N2C=N       2.42661    1.509870    1.251950   5.4109   76.34 -0.2418 -0.0188  0.2230  1074.4492  0.135626 -417.999698 -417.991265 -417.990321 -418.033066  30.924 -1684.598739 -1694.416117 -1703.899033 -1569.037309
78131    gdb_78132              CC1C2C1C(=O)N2C=O       2.44857    1.493850    1.236730   5.9820   71.45 -0.2579 -0.0344  0.2235  1061.5734  0.123140 -437.899110 -437.890815 -437.889871 -437.932439  30.013 -1633.749802 -1642.765224 -1651.655144 -1524.901463
78132    gdb_78133              OC1C2C1C(=N)N2C=O       2.55497    1.577380    1.311280   4.4225   68.25 -0.2557 -0.0201  0.2356   995.0099  0.112179 -453.925059 -453.917037 -453.916093 -453.957915  29.376 -1501.428862 -1509.726413 -1518.023337 -1398.661085
78133    gdb_78134              OC1C2C1C(=O)N2C=N       2.45076    1.569210    1.276920   4.5740   68.98 -0.2488 -0.0289  0.2199  1017.3434  0.111847 -453.921052 -453.912816 -453.911872 -453.954486  29.721 -1498.914433 -1507.077698 -1515.374622 -1396.509357
78134    gdb_78135              OC1C2C1C(=O)N2C=O       2.50584    1.514440    1.236180   5.0886   64.45 -0.2667 -0.0442  0.2224  1017.1099  0.099354 -473.819516 -473.811411 -473.810467 -473.852931  28.839 -1447.470618 -1454.827533 -1462.531461 -1351.791183
78135    gdb_78136            CC1=CC(=O)C2C(O)C12       2.24206    1.675330    1.230360   4.0959   76.02 -0.2380 -0.0537  0.1842  1062.0241  0.135535 -421.846211 -421.838085 -421.837140 -421.878769  31.159 -1749.159375 -1759.170026 -1768.652314 -1633.449853
78136    gdb_78137              CC1C2C1C(C)=CC2=O       1.90338    1.746520    0.986540   4.2599   84.29 -0.2298 -0.0410  0.1888  1231.1212  0.159022 -385.927073 -385.918503 -385.917559 -385.960041  32.660 -1936.234240 -1947.744010 -1958.412918 -1807.667059
78137    gdb_78138              CC1C2C1C(=O)C=C2N       1.94961    1.758290    0.996430   5.9412   81.92 -0.2135 -0.0156  0.1979  1192.3589  0.148479 -401.985004 -401.976654 -401.975710 -402.017530  32.591 -1823.982293 -1834.740935 -1844.816847 -1701.515126
78138    gdb_78139              CC1C2N1C(=O)C=C2C       2.06003    1.729710    1.013200   4.9619   80.57 -0.2442 -0.0436  0.2005  1192.1664  0.147228 -401.976832 -401.968374 -401.967430 -402.009770  31.756 -1818.854289 -1829.545160 -1839.621072 -1696.645657
78139    gdb_78140              CC1C2N1C(=O)C=C2N       2.37292    1.691380    1.266450   6.4774   76.70 -0.2242 -0.0207  0.2035  1035.5620  0.136781 -418.029027 -418.020865 -418.019921 -418.061360  31.599 -1703.002950 -1712.990383 -1722.473299 -1586.792048
78140    gdb_78141              CN1C2C1C(C)=CC2=O       1.92305    1.842370    1.014360   4.2794   81.14 -0.2257 -0.0498  0.1759  1188.7762  0.146860 -401.951872 -401.943422 -401.942478 -401.984718  31.950 -1803.191665 -1813.887556 -1823.963468 -1680.925301
78141    gdb_78142              CN1C2C1C(=O)C=C2N       1.96472    1.861030    1.024480   5.8713   79.00 -0.2149 -0.0249  0.1901  1150.1269  0.136425 -418.009797 -418.001622 -418.000677 -418.042139  31.770 -1690.935952 -1700.915228 -1710.397516 -1574.730698
78142    gdb_78143            NC1=CC(=O)C2C(O)C12       2.26977    1.711190    1.252630   5.7980   73.78 -0.2232 -0.0274  0.1958  1021.4149  0.124995 -437.905610 -437.897682 -437.896738 -437.937727  31.113 -1637.828610 -1647.074328 -1655.964248 -1528.219731
78143    gdb_78144              CC1C2C1C(=O)CC2=O       2.10604    1.723230    1.233650   2.6072   73.13 -0.2417 -0.0319  0.2097  1056.2864  0.135382 -421.866415 -421.858333 -421.857388 -421.899289  30.599 -1761.837567 -1771.875828 -1781.358116 -1646.326337
78144    gdb_78145              CC1C2C1C(=O)NC2=N       2.09468    1.742300    1.028520   1.2655   76.54 -0.2534 -0.0149  0.2385  1148.9294  0.137714 -418.059522 -418.051670 -418.050726 -418.091835  30.278 -1722.138837 -1732.320798 -1741.803714 -1605.915385
78145    gdb_78146              CC1C2C1C(=O)NC2=O       2.10617    1.741900    1.031540   2.5731   70.93 -0.2577 -0.0278  0.2299  1127.7263  0.125572 -437.961594 -437.953913 -437.952969 -437.993821  29.247 -1672.959074 -1682.359787 -1691.249707 -1563.419221
78146    gdb_78147              CC1C2C1C(=O)OC2=N       2.16428    1.866810    1.319550   2.9036   70.92 -0.2751 -0.0257  0.2493  1000.1767  0.125191 -437.933340 -437.925730 -437.924786 -437.965502  29.003 -1655.229435 -1664.674700 -1673.564620 -1545.648793
78147    gdb_78148              CC1C2N1C(=N)NC2=O       2.17906    1.789780    1.057840   1.4895   72.87 -0.2580 -0.0201  0.2379  1108.0359  0.125686 -434.098691 -434.090971 -434.090027 -434.130910  29.459 -1598.113566 -1607.489178 -1616.379098 -1488.208502
78148    gdb_78149              CC1C2N1C(=O)CC2=O       2.08555    1.776680    1.039110   2.0877   70.52 -0.2512 -0.0444  0.2068  1121.3487  0.123131 -437.914697 -437.906626 -437.905682 -437.947879  29.907 -1643.530785 -1652.686769 -1661.576689 -1534.590202
78149    gdb_78150              CC1C2N1C(=O)NC2=N       2.17693    1.795770    1.058460   2.0633   72.93 -0.2641 -0.0171  0.2470  1108.3427  0.125822 -434.102914 -434.095190 -434.094246 -434.135142  29.417 -1600.763536 -1610.136638 -1619.026558 -1490.864120
78150    gdb_78151              CC1C2N1C(=O)NC2=O       2.34836    1.806860    1.325090   2.1349   66.06 -0.2670 -0.0332  0.2338   971.0997  0.113821 -454.000228 -453.992742 -453.991798 -454.032272  28.223 -1548.598086 -1557.231982 -1565.528906 -1445.320772
78151    gdb_78152              CC1C2N1C(=O)OC2=N       2.27023    1.783940    1.076560   2.9892   68.52 -0.2844 -0.0261  0.2584  1082.2623  0.113087 -453.977134 -453.969592 -453.968648 -454.009283  28.262 -1534.106393 -1542.705149 -1551.002073 -1430.894968
78152    gdb_78153              CN1C2C1C(=O)CC2=O       2.23102    1.741520    1.263940   1.3558   70.23 -0.2497 -0.0425  0.2072  1016.6107  0.123270 -437.892405 -437.884385 -437.883441 -437.925312  29.796 -1629.542354 -1638.730341 -1647.620261 -1520.429207
78153    gdb_78154              CN1C2C1C(=O)NC2=N       2.10498    1.852330    1.061490   1.3164   73.50 -0.2455 -0.0235  0.2220  1104.7941  0.125628 -434.084552 -434.076860 -434.075916 -434.116670  29.509 -1589.241216 -1598.634398 -1607.524318 -1479.272774
78154    gdb_78155              CN1C2C1C(=O)NC2=O       2.11751    1.848400    1.063900   2.7580   67.80 -0.2540 -0.0372  0.2167  1084.6020  0.113440 -453.985096 -453.977564 -453.976620 -454.017147  28.508 -1539.102619 -1547.707650 -1556.004574 -1435.829698
78155    gdb_78156              CN1C2C1C(=O)OC2=N       2.27508    1.896900    1.346320   1.4583   67.84 -0.2661 -0.0412  0.2249   963.3005  0.113186 -453.959039 -453.951548 -453.950604 -453.991082  28.175 -1522.751617 -1531.382376 -1539.679300 -1419.473676
78156    gdb_78157              OC1C2C1C(=O)CC2=O       2.20834    1.757400    1.280260   3.3437   66.22 -0.2428 -0.0296  0.2132   993.0343  0.111972 -457.791505 -457.783911 -457.782967 -457.823746  29.085 -1578.497634 -1587.064387 -1595.361311 -1475.704130
78157    gdb_78158              OC1C2C1C(=O)NC2=N       2.11561    1.764620    1.034630   1.1837   69.21 -0.2557 -0.0180  0.2377  1093.2548  0.114004 -453.979031 -453.971515 -453.970571 -454.011009  29.046 -1535.296777 -1543.911848 -1552.208772 -1431.978048
78158    gdb_78159              OC1C2C1C(=O)NC2=O       2.12726    1.764920    1.037960   2.3311   63.71 -0.2597 -0.0310  0.2287  1072.0060  0.101819 -473.881054 -473.873693 -473.872749 -473.912965  28.035 -1486.086267 -1493.910049 -1501.613977 -1389.463058
78159    gdb_78160              OC1C2C1C(=O)OC2=N       2.27424    1.897210    1.348510   3.2891   63.99 -0.2768 -0.0270  0.2498   946.0208  0.101592 -473.854606 -473.847368 -473.846424 -473.886410  27.590 -1469.489909 -1477.390874 -1485.094802 -1372.799557
78160    gdb_78161             CC1C2C(C)CC(=O)N12       2.26244    1.636670    1.291780   4.0722   78.15 -0.2410 -0.0046  0.2365  1086.2243  0.171158 -403.164453 -403.155779 -403.154835 -403.197619  33.150 -1936.245535 -1948.577970 -1959.839874 -1800.809013
78161    gdb_78162             CC1C2C(C)NC(=O)N12       2.27879    1.699170    1.330120   4.8744   75.35 -0.2470  0.0346  0.2816  1051.7647  0.160255 -419.232610 -419.224071 -419.223127 -419.265491  32.578 -1830.410495 -1841.938463 -1852.607371 -1701.172506
78162    gdb_78163             CC1C2C(C)OC(=N)N12       2.27760    1.743270    1.363420   4.2685   76.52 -0.2468  0.0313  0.2782  1041.2005  0.159948 -419.206541 -419.198157 -419.197213 -419.239254  32.133 -1814.051963 -1825.677195 -1836.346103 -1684.708553
78163    gdb_78164             CC1C2C(C)OC(=O)N12       2.28187    1.756210    1.373010   5.0949   71.28 -0.2636  0.0169  0.2805  1019.8248  0.147976 -439.111131 -439.102934 -439.101990 -439.143695  31.077 -1766.452268 -1777.306291 -1787.382203 -1643.752923
78164    gdb_78165             CC1C2C(O)CC(=O)N12       2.20165    1.782080    1.384760   3.9160   71.37 -0.2420 -0.0039  0.2381  1006.8937  0.147559 -439.089037 -439.080641 -439.079697 -439.122163  31.814 -1752.588084 -1763.317233 -1773.393145 -1630.241399
78165    gdb_78166               CC1C2C1C(=N)OC2C       2.05918    1.777400    1.245400   3.3010   80.56 -0.2481  0.0290  0.2771  1110.1363  0.171850 -403.170135 -403.161625 -403.160681 -403.203020  32.965 -1939.811042 -1952.246387 -1963.508291 -1804.198189
78166    gdb_78167               CC1C2C1C(=O)CC2C       1.94345    1.693340    1.181720   3.2805   82.48 -0.2318 -0.0091  0.2227  1164.2811  0.182707 -387.120075 -387.111219 -387.110274 -387.153623  34.064 -2057.002112 -2070.109520 -2081.963793 -1915.427924
78167    gdb_78168               CC1C2C1C(=O)CC2O       1.96321    1.718960    1.197330   3.2324   75.44 -0.2336 -0.0120  0.2215  1110.8987  0.159060 -423.043089 -423.034483 -423.033539 -423.076416  32.890 -1872.359472 -1883.846024 -1894.514932 -1743.761542
78168    gdb_78169               CC1C2C1C(=O)CN2C       2.20768    1.641690    1.245150   3.2332   79.71 -0.2092 -0.0155  0.1936  1104.0036  0.170700 -403.149812 -403.141020 -403.140076 -403.183047  33.316 -1927.058176 -1939.316565 -1950.578469 -1791.664952
78169    gdb_78170               CC1C2C1C(=O)NC2C       1.96239    1.714340    1.029110   3.9573   80.00 -0.2336  0.0310  0.2646  1211.4839  0.171935 -403.194945 -403.186243 -403.185299 -403.228022  33.474 -1955.379540 -1967.694404 -1978.956308 -1819.887169
78170    gdb_78171               CC1C2C1C(=O)OC2C       2.07332    1.780080    1.247530   4.4964   75.30 -0.2587  0.0128  0.2715  1090.7528  0.159742 -423.072341 -423.064004 -423.063060 -423.105093  31.971 -1890.715365 -1902.370717 -1913.039625 -1761.756618
78171    gdb_78172               CC1C2N1C(C)CC2=O       2.00153    1.738890    1.217050   2.5423   79.28 -0.2352 -0.0222  0.2129  1124.2081  0.170686 -403.156711 -403.148040 -403.147096 -403.189941  33.323 -1931.387361 -1943.721678 -1954.983582 -1795.990999
78172    gdb_78173             CC1CC(=O)C2C(O)C12       2.33699    1.586150    1.256730   2.5759   75.44 -0.2349 -0.0097  0.2252  1078.2592  0.159460 -423.046131 -423.037761 -423.036817 -423.078823  32.630 -1874.268354 -1885.902998 -1896.571906 -1745.271956
78173    gdb_78174               CC1CC(=O)C2C1N2C       2.02540    1.727950    1.211260   3.0501   79.44 -0.2273 -0.0211  0.2061  1122.9239  0.170769 -403.150135 -403.141420 -403.140476 -403.183503  33.183 -1927.260862 -1939.567568 -1950.829472 -1791.951096
78174    gdb_78175             CC1NC(=O)C2C(O)C12       2.35535    1.656810    1.307130   3.7517   71.77 -0.2421  0.0119  0.2540  1035.8023  0.149034 -439.114412 -439.106417 -439.105473 -439.146617  31.500 -1768.511125 -1779.491905 -1789.567817 -1645.586504
78175    gdb_78176               CC1NC(=O)C2C1N2C       2.10771    1.774200    1.233010   3.9447   76.15 -0.2323  0.0194  0.2517  1088.0921  0.159909 -419.222836 -419.214249 -419.213305 -419.255886  32.628 -1824.277222 -1835.775069 -1846.443977 -1695.145282
78176    gdb_78177             CC1OC(=N)C2C(O)C12       2.33605    1.713050    1.343400   3.0907   73.18 -0.2526  0.0150  0.2676  1024.7259  0.148390 -439.090786 -439.082707 -439.081762 -439.123109  31.578 -1753.685597 -1764.613666 -1774.688951 -1630.835023
78177    gdb_78178               CC1OC(=N)C2C1N2C       2.11707    1.836450    1.275720   3.0796   77.38 -0.2392  0.0156  0.2548  1070.0031  0.159854 -419.200203 -419.191802 -419.190857 -419.232992  32.118 -1810.074811 -1821.689375 -1832.357655 -1680.779091
78178    gdb_78179             CC1OC(=O)C2C(O)C12       2.34591    1.717450    1.350210   4.0902   67.90 -0.2596 -0.0016  0.2580  1004.0609  0.136212 -458.992278 -458.984357 -458.983413 -459.024509  30.614 -1704.141879 -1714.280542 -1723.763458 -1587.971138
78179    gdb_78180               CC1OC(=O)C2C1N2C       2.12986    1.839520    1.277830   3.8384   72.10 -0.2469 -0.0017  0.2452  1051.0063  0.147712 -439.100964 -439.092730 -439.091786 -439.133627  31.151 -1760.072384 -1770.903189 -1780.979101 -1637.435162
78180    gdb_78181               CN1C2C1C(=O)CC2O       2.04509    1.752190    1.225060   3.3382   72.44 -0.2309 -0.0241  0.2067  1071.1547  0.146947 -439.072219 -439.063696 -439.062751 -439.105507  32.092 -1742.034637 -1752.684093 -1762.759377 -1619.789609
78181    gdb_78182             CN1CC(=O)C2C(O)C12       2.38521    1.655280    1.295910   2.6406   72.64 -0.2107 -0.0163  0.1944  1037.4616  0.147423 -439.075307 -439.067008 -439.066064 -439.107963  31.779 -1743.972385 -1754.762403 -1764.838315 -1621.330771
78182    gdb_78183               OC1C2C1C(=O)CC2O       1.99936    1.802980    1.254800   2.4416   68.29 -0.2360 -0.0119  0.2241  1039.0483  0.135656 -458.969470 -458.961301 -458.960357 -459.002279  31.421 -1689.829654 -1699.812694 -1709.295610 -1574.021613
78183    gdb_78184             CC1C2C(C#N)C(C)N12       2.13639    1.563470    1.398230   2.3161   79.03 -0.2455  0.0181  0.2637  1064.7873  0.159465 -382.038831 -382.030038 -382.029094 -382.071984  33.093 -1845.488281 -1856.857489 -1867.526397 -1716.676999
78184    gdb_78185             CC1C2C(C)C(C#C)N12       2.05213    1.619510    1.365920   1.7251   84.58 -0.2267  0.0303  0.2570  1093.8484  0.169554 -365.928966 -365.919753 -365.918809 -365.962391  35.248 -1925.151176 -1937.146011 -1948.407915 -1790.133202
78185    gdb_78186             CC1C2C(C)C(C#N)N12       2.04941    1.655100    1.385520   3.8943   79.15 -0.2471  0.0094  0.2565  1063.7891  0.159309 -382.036488 -382.027641 -382.026697 -382.069722  33.169 -1844.018028 -1855.353350 -1866.022258 -1715.257573
78186    gdb_78187               CC1C2C(C1C#N)N2C       2.90664    1.280030    1.051790   3.7695   80.61 -0.2507  0.0261  0.2768  1191.8182  0.158967 -382.038401 -382.029581 -382.028637 -382.071730  33.007 -1845.218452 -1856.570718 -1867.239626 -1716.517612
78187    gdb_78188             CC1C2C(N)C(C#N)N12       2.10270    1.660090    1.411840   4.9378   75.64 -0.2507  0.0125  0.2633  1031.8570  0.148416 -398.081369 -398.072582 -398.071637 -398.114684  32.833 -1723.577088 -1734.060881 -1744.136165 -1601.244836
78188    gdb_78189             CC1C2C(O)C(C#C)N12       2.19252    1.615870    1.429860   1.6052   77.64 -0.2311  0.0231  0.2542  1030.4167  0.146050 -401.857054 -401.848162 -401.847217 -401.890163  33.869 -1743.692516 -1754.111048 -1764.186333 -1621.591188
78189    gdb_78190             CC1C2C(O)C(C#N)N12       2.18812    1.649230    1.448100   3.6580   72.39 -0.2524  0.0034  0.2558  1001.8181  0.135841 -417.963915 -417.955455 -417.954511 -417.996712  31.742 -1662.144584 -1671.945020 -1681.427936 -1546.224847
78190    gdb_78191               CC1C2C(O)C2C1C#C       2.15883    1.624700    1.421620   1.6388   80.44 -0.2459  0.0362  0.2821  1047.6175  0.157897 -385.822544 -385.813627 -385.812683 -385.855528  34.580 -1870.641352 -1881.933376 -1892.602285 -1742.084211
78191    gdb_78192               CC1C2C(O)C2C1C#N       2.17082    1.650300    1.440150   4.0516   75.19 -0.2702  0.0240  0.2942  1020.1816  0.147657 -401.931349 -401.922791 -401.921847 -401.964196  32.466 -1790.313297 -1800.941417 -1811.017329 -1668.047561
78192    gdb_78193               CC1C2C1C(C#C)C2C       2.82231    1.233760    1.023190   0.7917   89.16 -0.2452  0.0501  0.2953  1264.1984  0.181127 -349.896564 -349.887263 -349.886319 -349.930130  36.002 -2053.422801 -2066.251595 -2078.106495 -1912.115932
78193    gdb_78194               CC1C2C1C(C#C)C2O       3.02601    1.238380    1.048340   1.6239   81.91 -0.2508  0.0369  0.2877  1204.1076  0.157706 -385.822411 -385.813439 -385.812494 -385.855652  34.643 -1870.557893 -1881.815405 -1892.483685 -1742.162022
78194    gdb_78195               CC1C2C1C(C#N)C2C       2.84857    1.240200    1.031270   4.2351   83.59 -0.2715  0.0307  0.3023  1233.8864  0.170946 -366.005687 -365.996758 -365.995814 -366.039087  33.851 -1973.294294 -1985.467341 -1996.729245 -1838.260633
78195    gdb_78196               CC1C2C1C(C#N)C2O       3.00855    1.245200    1.049510   4.1615   76.66 -0.2671  0.0230  0.2901  1181.0912  0.147266 -401.928916 -401.920233 -401.919289 -401.962115  32.628 -1788.786568 -1799.336249 -1809.412161 -1666.741715
78196    gdb_78197               CC1C2C1N(C)C2C#N       3.05157    1.265270    1.065530   3.4115   80.68 -0.2213  0.0152  0.2365  1188.6193  0.158651 -382.030702 -382.021753 -382.020809 -382.064236  33.272 -1840.387261 -1851.658577 -1862.327485 -1711.815059
78197    gdb_78198               CN1C2C(O)C2C1C#C       2.25729    1.625230    1.421910   1.5961   77.81 -0.2032  0.0344  0.2375  1026.8672  0.145775 -401.847767 -401.838899 -401.837954 -401.880817  33.817 -1737.864840 -1748.298432 -1758.373717 -1615.726488
78198    gdb_78199               CN1C2C(O)C2C1C#N       2.26485    1.668900    1.444600   4.6879   72.52 -0.2224  0.0143  0.2366   994.4630  0.135492 -417.955757 -417.947253 -417.946309 -417.988615  31.740 -1657.025366 -1666.798191 -1676.281107 -1541.143906
78199    gdb_78200               CN1C2C1C(C#C)C2O       3.08742    1.278640    1.069990   1.1688   78.86 -0.2316  0.0317  0.2633  1161.8617  0.145766 -401.854725 -401.845864 -401.844919 -401.887900  33.774 -1742.231048 -1752.669033 -1762.744317 -1620.171135
78200    gdb_78201               CN1C2C1C(C#N)C2N       2.99169    1.285940    1.066280   3.0528   77.23 -0.2418  0.0222  0.2641  1159.6744  0.148126 -398.083483 -398.074797 -398.073853 -398.116679  32.589 -1724.903642 -1735.450813 -1745.526725 -1602.496716
78201    gdb_78202               CN1C2C1C(C#N)C2O       3.07782    1.282510    1.069350   3.8266   73.66 -0.2545  0.0180  0.2725  1140.5261  0.135207 -417.960551 -417.951950 -417.951006 -417.993725  31.828 -1660.033644 -1669.745601 -1679.228517 -1544.350477
78202    gdb_78203               OC1C2C1C(C#C)C2O       3.05527    1.274640    1.073030   1.5592   74.30 -0.2478  0.0355  0.2833  1137.7251  0.134227 -421.747732 -421.739118 -421.738173 -421.780688  33.223 -1687.362916 -1697.067343 -1706.549631 -1571.903142
78203    gdb_78204               OC1C2C1C(C#N)C2O       3.02580    1.286550    1.075610   4.6063   69.13 -0.2676  0.0214  0.2890  1113.9349  0.123855 -437.854279 -437.845968 -437.845024 -437.887144  31.191 -1605.617946 -1614.623328 -1623.513248 -1496.478443
78204    gdb_78205             CC1(C)C2C(O)C2C1=O       2.25612    1.575300    1.387090   2.7819   75.92 -0.2339 -0.0102  0.2237  1058.7389  0.157181 -423.017370 -423.008242 -423.007298 -423.050607  34.753 -1856.220568 -1867.379560 -1878.048468 -1727.566162
78205    gdb_78206             CC1(O)C2C(O)C2C1=O       2.29036    1.608510    1.392190   2.2895   69.00 -0.2327 -0.0158  0.2169  1013.2610  0.133474 -458.942730 -458.933865 -458.932921 -458.975757  33.600 -1673.050063 -1682.596358 -1692.079274 -1557.378819
78206    gdb_78207             CC1C2C1C(C)(C)C2=O       2.22901    1.517170    1.352520   3.0565   83.07 -0.2317 -0.0096  0.2222  1118.9960  0.180788 -387.090156 -387.080707 -387.079762 -387.123729  36.042 -2038.227671 -2050.962966 -2062.817238 -1896.669170
78207    gdb_78208             CC1C2C1C(C)(O)C2=O       2.26408    1.548510    1.353700   2.4844   76.12 -0.2321 -0.0161  0.2160  1073.9983  0.157059 -423.015712 -423.006523 -423.005578 -423.049074  34.898 -1855.180158 -1866.300872 -1876.969153 -1726.604191
78208    gdb_78209             CC1C2N1C(=N)C2(C)O       2.32781    1.580330    1.439630   4.2397   76.91 -0.2401  0.0058  0.2459  1047.0046  0.157592 -419.166469 -419.157273 -419.156329 -419.199720  34.892 -1788.906422 -1800.022117 -1810.691025 -1659.900612
78209    gdb_78210             CC1C2N1C(=O)C2(C)C       2.29901    1.540210    1.404000   3.7517   78.84 -0.2368 -0.0074  0.2294  1082.6642  0.169191 -403.139032 -403.129684 -403.128740 -403.172509  35.191 -1920.293629 -1932.203122 -1943.465026 -1785.052262
78210    gdb_78211             CC1C2N1C(=O)C2(C)O       2.32639    1.606300    1.431740   2.8852   72.02 -0.2354 -0.0136  0.2218  1029.4812  0.145376 -439.067357 -439.058261 -439.057317 -439.100583  34.064 -1738.983689 -1749.273581 -1759.349493 -1616.699755
78211    gdb_78212             CC1C2N1C(C)(C)C2=O       2.21785    1.598810    1.388610   2.0241   79.72 -0.2338 -0.0221  0.2117  1080.5898  0.168850 -403.127288 -403.117963 -403.117019 -403.160778  35.320 -1912.924163 -1924.848089 -1936.109994 -1777.690954
78212    gdb_78213             CN1C2C1C(C)(C)C2=O       2.25666    1.571890    1.390920   2.2621   79.61 -0.2226 -0.0208  0.2018  1078.9892  0.168761 -403.118128 -403.108773 -403.107829 -403.151656  35.220 -1907.176181 -1919.081282 -1930.343186 -1771.966817
78213    gdb_78214             CN1C2C1C(C)(O)C2=O       2.28708    1.607060    1.397220   1.8208   72.79 -0.2256 -0.0267  0.1988  1033.4182  0.145009 -439.043147 -439.034064 -439.033120 -439.076408  34.086 -1723.791696 -1734.089746 -1744.165658 -1601.529725
78214    gdb_78215              CC1(C)C2C(O)C2C1O       2.28064    1.527220    1.440290   2.6251   77.58 -0.2357  0.0575  0.2932  1073.2281  0.181501 -424.196349 -424.187261 -424.186317 -424.229049  36.389 -1968.188881 -1981.150079 -1993.004980 -1825.826542
78215    gdb_78216              CC1(O)C2C(O)C2C1O       2.30075    1.546960    1.460510   1.7660   70.51 -0.2396  0.0582  0.2978  1025.0765  0.157713 -460.124513 -460.115635 -460.114691 -460.157073  35.329 -1786.777912 -1798.093154 -1808.762062 -1657.442659
78216    gdb_78217              CC1C2C(N2C)C1(C)C       2.20273    1.496580    1.218730   1.0771   89.40 -0.2220  0.0777  0.2997  1207.5222  0.215577 -368.369473 -368.359474 -368.358530 -368.403216  38.950 -2200.888044 -2215.943867 -2229.577755 -2039.327694
78217    gdb_78218              CC1C2C(N2C)C1(C)O       2.26340    1.549490    1.242280   2.3394   82.38 -0.2215  0.0674  0.2889  1151.7656  0.191851 -404.301388 -404.291601 -404.290657 -404.335013  37.838 -2021.830860 -2035.241983 -2047.689879 -1873.311403
78218    gdb_78219            CC1C2C(O)C(C)(C)N12       2.16771    1.538680    1.429500   1.7299   82.11 -0.2235  0.0606  0.2841  1108.1784  0.192728 -404.303918 -404.294275 -404.293331 -404.337286  37.597 -2023.418458 -2036.919942 -2049.367838 -1874.737731
78219    gdb_78220              CC1C2C(O)C2C1(C)C       2.12986    1.506490    1.385770   1.3670   85.25 -0.2433  0.0719  0.3152  1139.8836  0.204482 -388.264787 -388.255150 -388.254206 -388.298003  38.238 -2147.467575 -2161.862004 -2174.902896 -1992.314092
78220    gdb_78221              CC1C2C(O)C2C1(C)O       2.13631    1.534200    1.403690   1.6768   78.12 -0.2382  0.0680  0.3062  1091.8580  0.180498 -424.193175 -424.183672 -424.182728 -424.226344  37.307 -1966.197168 -1978.897950 -1990.752850 -1824.129130
78221    gdb_78222              CC1C2C1C(C)(C)C2C       2.17798    1.440690    1.190630   0.1665   92.77 -0.2430  0.0829  0.3259  1249.0928  0.227537 -352.336819 -352.326693 -352.325749 -352.370696  39.785 -2329.001536 -2344.866846 -2359.093730 -2161.147899
78222    gdb_78223              CC1C2C1C(C)(C)C2O       2.23429    1.468590    1.202660   1.0680   85.56 -0.2374  0.0660  0.3034  1194.4466  0.203906 -388.262229 -388.252326 -388.251382 -388.295923  38.620 -2145.862407 -2160.089918 -2173.130810 -1991.008873
78223    gdb_78224              CC1C2C1C(C)(O)C2C       2.24726    1.466370    1.206680   1.1380   85.77 -0.2389  0.0702  0.3091  1196.1215  0.203923 -388.266966 -388.257150 -388.256206 -388.300519  38.592 -2148.834917 -2163.117022 -2176.157914 -1993.892905
78224    gdb_78225              CC1C2C1C(C)(O)C2O       2.32293    1.486950    1.225530   1.5540   78.34 -0.2412  0.0657  0.3069  1139.6278  0.181104 -424.195318 -424.186022 -424.185078 -424.228432  36.689 -1967.541919 -1980.372596 -1992.227496 -1825.439369
78225    gdb_78226              CC1C2N1C(C)C2(C)C       2.18749    1.487510    1.217240   1.5067   89.26 -0.2207  0.0769  0.2975  1215.2475  0.215879 -368.377996 -368.367973 -368.367029 -368.411830  39.015 -2206.236303 -2221.277066 -2234.910954 -2044.733056
78226    gdb_78227              CC1C2N1C(C)C2(C)O       2.23245    1.553930    1.247440   1.7469   82.28 -0.2260  0.0654  0.2914  1154.9648  0.192379 -404.310076 -404.300404 -404.299460 -404.343497  37.739 -2027.282659 -2040.765945 -2053.213841 -1878.635189
78227    gdb_78228              CN1C2C1C(C)(C)C2O       2.29002    1.508590    1.232990   1.1596   82.25 -0.2229  0.0716  0.2945  1153.8703  0.191869 -404.293599 -404.283741 -404.282797 -404.327294  37.879 -2016.943193 -2030.309762 -2042.757658 -1868.467661
78228    gdb_78229              CN1C2C1C(C)(O)C2O       2.35141    1.541710    1.254160   2.0484   75.03 -0.2224  0.0595  0.2820  1100.2481  0.169016 -440.226248 -440.217009 -440.216065 -440.259357  35.924 -1838.346601 -1850.323866 -1861.585770 -1702.618287
78229    gdb_78230             CC1=CC(O)C2C(O)C12       2.43003    1.566040    1.293960   2.8189   76.02 -0.2322  0.0027  0.2349  1069.9447  0.159449 -423.018651 -423.010251 -423.009307 -423.051139  33.166 -1857.024407 -1868.640226 -1879.309134 -1727.899997
78230    gdb_78231               CC1C2C1C(C)=CC2C       1.85790    1.656030    0.992520   0.2821   92.57 -0.2138  0.0297  0.2435  1315.2543  0.205540 -351.171429 -351.161996 -351.161051 -351.204994  36.593 -2225.560442 -2240.083511 -2253.123775 -2070.881984
78231    gdb_78232               CC1C2C1C(C)=CC2O       1.87797    1.672600    1.002110   2.1021   84.90 -0.2230  0.0151  0.2380  1262.1401  0.182196 -387.095731 -387.086573 -387.085629 -387.129106  35.317 -2041.726033 -2054.643934 -2066.498834 -1900.043286
78232    gdb_78233             CC1C=C(C)C2C(O)C12       2.31256    1.552010    1.253490   1.6887   84.08 -0.2172  0.0152  0.2324  1134.7207  0.182599 -387.092235 -387.083405 -387.082461 -387.125069  34.831 -2039.532262 -2052.655985 -2064.510885 -1897.510032
78233    gdb_78234               CN1C2C1C(C)=CC2O       2.04704    1.695000    1.061660   2.5980   81.70 -0.2259  0.0094  0.2353  1197.9212  0.170704 -403.128945 -403.120154 -403.119210 -403.161965  34.012 -1913.963946 -1926.222962 -1937.484866 -1778.435807
78234    gdb_78235              CC1C2C(O)CC(C)N12       2.24394    1.547460    1.288390   1.9922   81.36 -0.2170  0.0659  0.2830  1128.1403  0.194770 -404.328071 -404.318922 -404.317978 -404.361326  35.630 -2038.574683 -2052.386156 -2064.834052 -1889.823047
78235    gdb_78236                CC1C2C1C(C)CC2C       1.93937    1.571610    1.149990   0.0628   91.91 -0.2565  0.0815  0.3380  1261.5398  0.229847 -352.367678 -352.357987 -352.357043 -352.401908  37.623 -2348.365836 -2364.504113 -2378.730997 -2180.733710
78236    gdb_78237                CC1C2C1C(C)OC2C       2.12411    1.605260    1.212760   1.3927   85.30 -0.2379  0.0844  0.3223  1185.8669  0.205705 -388.299590 -388.290264 -388.289319 -388.333082  36.243 -2169.306771 -2183.896355 -2196.936619 -2014.326480
78237    gdb_78238                CC1C2C1C(O)CC2C       2.13385    1.524300    1.185320   1.2947   85.03 -0.2568  0.0782  0.3350  1196.1116  0.206341 -388.293184 -388.283795 -388.282851 -388.327049  36.374 -2165.286948 -2179.836999 -2192.877891 -2010.540719
78238    gdb_78239                CC1C2C1C(O)CC2O       2.05958    1.579030    1.185650   2.6014   78.01 -0.2465  0.0775  0.3241  1154.3554  0.182435 -424.215324 -424.206065 -424.205121 -424.249231  35.361 -1980.095864 -1992.949759 -2004.804659 -1838.490928
78239    gdb_78240              CC1CC(C)C2C(O)C12       2.20868    1.503910    1.246350   1.7901   84.41 -0.2312  0.0623  0.2935  1173.1941  0.205983 -388.291376 -388.281774 -388.280830 -388.326409  36.611 -2164.152412 -2178.568803 -2191.609695 -2010.139113
78240    gdb_78241              CC1CC(O)C2C(O)C12       2.37163    1.540810    1.332550   2.2709   77.11 -0.2425  0.0627  0.3051  1087.1054  0.183863 -424.222246 -424.213700 -424.212756 -424.254817  34.317 -1984.439482 -1997.740790 -2009.595690 -1841.996194
78241    gdb_78242                CC1CC(O)C2C1N2C       2.10669    1.611590    1.211580   2.2505   81.77 -0.2182  0.0721  0.2903  1156.6803  0.194195 -404.325803 -404.316458 -404.315514 -404.359746  35.595 -2037.151493 -2050.839974 -2063.287870 -1888.831583
78242    gdb_78243              CC1OC(C)C2C(O)C12       2.30966    1.610040    1.363390   2.0622   77.79 -0.2349  0.0745  0.3095  1084.3837  0.183227 -424.225435 -424.216917 -424.215972 -424.257907  34.044 -1986.440608 -1999.759486 -2011.613759 -1843.935197
78243    gdb_78244                CC1OC(C)C2C1N2C       2.13895    1.677240    1.240480   0.7069   81.95 -0.2209  0.0864  0.3072  1145.8417  0.193758 -404.331883 -404.322652 -404.321708 -404.365315  35.384 -2040.966747 -2054.726765 -2067.174661 -1892.326181
78244    gdb_78245                CN1C2C1C(O)CC2O       2.00519    1.686640    1.207030   3.4966   74.78 -0.2227  0.0712  0.2939  1117.4114  0.170406 -440.247207 -440.238044 -440.237099 -440.281052  34.535 -1851.498562 -1863.523517 -1874.784794 -1716.232095
78245    gdb_78246                OC1C2C1C(O)CC2O       2.16020    1.624110    1.244800   2.3514   70.69 -0.2455  0.0673  0.3129  1075.9383  0.159157 -460.141627 -460.132846 -460.131902 -460.174767  33.876 -1797.517101 -1808.893211 -1819.562119 -1668.545803
78246    gdb_78247             CC1C2C(C)C(C=O)N12       2.01556    1.666600    1.373920   3.2752   78.95 -0.2311 -0.0268  0.2044  1080.9905  0.169480 -403.103972 -403.094836 -403.093891 -403.137627  34.010 -1898.293164 -1910.335689 -1921.596965 -1763.163493
78247    gdb_78248               CC1C2C(C1C=O)N2C       2.58761    1.253520    1.007080   2.4033   80.56 -0.2421 -0.0263  0.2157  1248.6388  0.169414 -403.105074 -403.095919 -403.094975 -403.139202  33.893 -1898.984679 -1911.015281 -1922.277185 -1764.151820
78248    gdb_78249             CC1C2C(C=O)C(C)N12       2.04575    1.617260    1.386120   1.6069   79.17 -0.2279 -0.0293  0.1987  1080.0811  0.169675 -403.106126 -403.097000 -403.096056 -403.139890  33.949 -1899.644818 -1911.693618 -1922.955522 -1764.583546
78249    gdb_78250             CC1C2C(O)C(C=O)N12       2.09477    1.683360    1.422490   2.1941   71.67 -0.2431 -0.0303  0.2128  1020.5410  0.146192 -439.031696 -439.022902 -439.021958 -439.065047  32.616 -1716.606090 -1727.085491 -1737.161403 -1594.400595
78250    gdb_78251               CC1C2C(O)C2C1C=O       2.06747    1.736840    1.477560   3.3189   75.19 -0.2451 -0.0409  0.2042  1019.9334  0.158606 -423.002983 -422.994465 -422.993521 -423.035889  32.646 -1847.192596 -1858.734369 -1869.403277 -1718.330485
78251    gdb_78252               CC1C2C(O)C2N1C=O       2.61060    1.365060    1.197640   3.1682   73.95 -0.2380  0.0186  0.2566  1105.9692  0.146838 -439.064201 -439.055544 -439.054600 -439.097653  32.356 -1737.003270 -1747.568639 -1757.644551 -1614.861154
78252    gdb_78253               CC1C2C1C(C=O)C2C       2.57743    1.210010    0.993340   3.0681   83.53 -0.2420 -0.0218  0.2203  1288.0521  0.181299 -387.072685 -387.063398 -387.062454 -387.106906  34.764 -2027.264461 -2040.101412 -2051.956313 -1886.112586
78253    gdb_78254               CC1C2C1C(C=O)C2O       3.07854    1.262530    1.099750   2.8956   76.09 -0.2472 -0.0401  0.2071  1164.7910  0.158161 -423.000836 -422.992046 -422.991102 -423.034538  32.937 -1845.845334 -1857.216424 -1867.885333 -1717.482720
78254    gdb_78255               CC1C2C1N(C)C2C=O       2.67903    1.328680    1.073770   1.5751   80.18 -0.2070 -0.0319  0.1750  1201.3167  0.169054 -403.098695 -403.089531 -403.088587 -403.132798  33.967 -1894.981799 -1907.006754 -1918.268658 -1760.133252
78255    gdb_78256               CC1C2C1N(C=O)C2C       2.15829    1.566600    1.133150   3.9482   81.04 -0.2319  0.0250  0.2569  1166.3800  0.170058 -403.144116 -403.134989 -403.134045 -403.178152  33.805 -1923.483885 -1935.532058 -1946.793962 -1788.593295
78256    gdb_78257               CN1C2C(O)C2C1C=O       2.26434    1.480490    1.284600   4.1994   73.08 -0.2109 -0.0246  0.1863  1078.8167  0.145923 -439.025703 -439.016852 -439.015908 -439.059466  32.706 -1712.845429 -1723.289061 -1733.364973 -1590.898467
78257    gdb_78258               CN1C2C1C(C=O)C2O       3.14616    1.301630    1.117720   2.7830   73.66 -0.2374 -0.0446  0.1929  1125.5117  0.146344 -439.033270 -439.024695 -439.023750 -439.066531  31.976 -1717.593789 -1728.210614 -1738.285899 -1595.331818
78258    gdb_78259               OC1C2C1C(C=O)C2O       3.11130    1.297570    1.123910   2.5026   68.61 -0.2451 -0.0410  0.2041  1099.0743  0.134751 -458.925970 -458.917537 -458.916593 -458.959468  31.486 -1662.533012 -1672.350391 -1681.833307 -1547.157325
78259    gdb_78260            CC12C(O)C1C1C(O)C21       2.42247    1.653190    1.286630   3.0062   75.56 -0.2092  0.0609  0.2701  1057.1509  0.158528 -422.940954 -422.932665 -422.931721 -422.973253  33.212 -1808.268840 -1819.954313 -1830.623221 -1679.025831
78260    gdb_78261            CC1C2C1C1(C)C(C)C21       2.41929    1.388580    1.106040   0.1757   90.27 -0.1977  0.0815  0.2792  1256.4799  0.204479 -351.087471 -351.077974 -351.077030 -351.121037  37.041 -2172.876042 -2187.358950 -2200.399842 -2018.198211
78261    gdb_78262            CC1C2C1C1(C)C(C)N21       2.48398    1.443630    1.118760   1.5944   86.65 -0.2072  0.0696  0.2767  1219.5282  0.192822 -367.127829 -367.118503 -367.117559 -367.161187  36.238 -2049.596879 -2063.297910 -2075.745806 -1901.165900
78262    gdb_78263            CC1C2C1C1(C)C(O)C21       2.51527    1.401920    1.132220   1.3128   83.40 -0.1984  0.0745  0.2730  1199.6862  0.180891 -387.017405 -387.008280 -387.007335 -387.050391  35.802 -1992.575763 -2005.514371 -2017.368644 -1850.648915
78263    gdb_78264              CC1C2C1C1(C)C2N1C       3.25258    1.196440    1.046090   1.2824   87.80 -0.1911  0.0815  0.2726  1281.3478  0.192367 -367.130182 -367.120968 -367.120024 -367.163242  36.219 -2051.073407 -2064.844720 -2077.292616 -1902.455431
78264    gdb_78265            CC1C2C1C1(O)C(C)C21       2.45948    1.394350    1.109420   1.2630   82.64 -0.2030  0.0787  0.2817  1208.6974  0.180756 -387.009959 -387.000733 -386.999789 -387.043250  35.970 -1987.903331 -2000.778561 -2012.633461 -1846.167874
78265    gdb_78266            CC1C2C1C1(O)C(O)C21       2.56172    1.406520    1.136370   0.8825   75.75 -0.2045  0.0717  0.2762  1151.8781  0.157019 -422.939836 -422.930932 -422.929988 -422.972643  34.776 -1807.567285 -1818.866839 -1829.535747 -1678.643051
78266    gdb_78267            CC1C2C3C(C)C3(C)N12       3.13905    1.350330    1.151750   1.5546   86.74 -0.2184  0.0895  0.3079  1182.5791  0.193506 -367.159712 -367.150628 -367.149684 -367.192705  35.598 -2069.603748 -2083.456637 -2095.904533 -1920.943728
78267    gdb_78268              CC1C2C3C(N3C)C12C       2.44560    1.465060    1.155590   1.3892   88.03 -0.1940  0.0751  0.2690  1204.3797  0.192277 -367.122390 -367.113064 -367.112120 -367.155694  36.267 -2046.183857 -2059.884889 -2072.332785 -1897.718993
78268    gdb_78269              CC1C2C3C(N3C)C12O       2.51389    1.489160    1.181240   0.9446   79.71 -0.2001  0.0695  0.2696  1141.1810  0.168428 -403.043949 -403.034777 -403.033833 -403.077562  35.158 -1860.628191 -1872.648126 -1883.910030 -1725.472165
78269    gdb_78270            CC1C2C3C(O)C3(C)N12       3.20576    1.368590    1.164310   2.2272   79.35 -0.2228  0.0748  0.2976  1123.8818  0.169894 -403.082234 -403.073453 -403.072509 -403.114905  34.391 -1884.652373 -1896.917664 -1908.179568 -1748.905234
78270    gdb_78271              CC1C2C3C(O)C3C12C       2.27731    1.627780    1.219540   1.5115   83.54 -0.2008  0.0676  0.2684  1131.2462  0.180844 -387.003453 -386.994151 -386.993207 -387.037133  35.783 -1983.820758 -1996.648297 -2008.503197 -1842.329401
78271    gdb_78272              CC1C2C3C(O)C3C12O       2.28402    1.653560    1.230320   0.9059   76.01 -0.2052  0.0670  0.2722  1081.3723  0.157141 -422.926291 -422.917290 -422.916346 -422.959610  34.691 -1799.067675 -1810.306362 -1820.975270 -1670.464726
78272    gdb_78273              CC1C2N1C1C(C)C21C       2.46988    1.412010    1.119190   1.5820   87.08 -0.2122  0.0698  0.2820  1228.8162  0.192944 -367.129663 -367.120357 -367.119413 -367.162972  36.091 -2050.747730 -2064.461312 -2076.909208 -1902.286003
78273    gdb_78274              CC1C2N1C1C(C)C21O       2.51134    1.418220    1.123170   2.7092   79.54 -0.2161  0.0657  0.2818  1180.8259  0.169196 -403.051243 -403.042207 -403.041263 -403.084307  35.017 -1865.205242 -1877.310518 -1888.572422 -1729.704713
78274    gdb_78275              CC1C2N1C1C(O)C21C       2.56081    1.428030    1.144180   1.2914   80.12 -0.2160  0.0613  0.2773  1172.9335  0.169180 -403.058524 -403.049520 -403.048576 -403.091466  34.911 -1869.774135 -1881.899491 -1893.161395 -1734.197050
78275    gdb_78276              CC1C2N1C1C(O)C21O       2.60848    1.433730    1.149470   2.0297   72.56 -0.2205  0.0574  0.2780  1124.5073  0.145354 -438.980142 -438.971388 -438.970444 -439.012863  33.844 -1684.255491 -1694.759992 -1704.835904 -1561.654665
78276    gdb_78277              CC1N2C3C(O)C3C12C       2.36410    1.641180    1.240430   1.0753   80.37 -0.2144  0.0590  0.2734  1101.3277  0.169161 -403.042937 -403.033897 -403.032953 -403.076201  34.916 -1859.993152 -1872.095918 -1883.357822 -1724.618125
78277    gdb_78278              CN1C2C1C1(C)C2N1C       3.30968    1.240180    1.078130   2.1548   85.25 -0.1843  0.0718  0.2561  1237.4409  0.179931 -383.151944 -383.142859 -383.141915 -383.184872  35.531 -1916.125087 -1929.088168 -1940.943068 -1773.801653
78278    gdb_78279            CN1C2C3C(O)C3(C)C12       3.22783    1.343940    1.149090   1.4271   79.21 -0.2343  0.0729  0.3072  1130.3095  0.169799 -403.077093 -403.068276 -403.067332 -403.109883  34.264 -1881.426349 -1893.669050 -1904.930954 -1745.753883
78279    gdb_78280            CN1C2C3C(O)C3(O)C12       3.39249    1.367410    1.186350   2.7748   71.88 -0.2316  0.0573  0.2888  1073.3117  0.146360 -439.002524 -438.994141 -438.993197 -439.034913  32.763 -1698.300398 -1709.037704 -1719.113616 -1575.491239
78280    gdb_78281              CN1C2C3C(O)C3C12C       2.39077    1.644490    1.268830   1.6086   80.42 -0.2114  0.0615  0.2728  1088.5880  0.168297 -403.038680 -403.029264 -403.028320 -403.073057  35.299 -1857.321846 -1869.188669 -1880.450573 -1722.645237
78281    gdb_78282            OC1C2C1C1(O)C(O)C21       2.59410    1.419400    1.146860   2.2084   68.24 -0.2063  0.0658  0.2722  1093.5586  0.133318 -458.860218 -458.851600 -458.850656 -458.892756  33.607 -1621.273040 -1630.974330 -1640.457246 -1505.294945
78282    gdb_78283            CC12CC1(C)C1C(O)C21       2.18164    1.665490    1.490980   1.6165   82.04 -0.2344  0.0717  0.3061  1053.0504  0.181460 -387.049675 -387.040624 -387.039680 -387.082623  35.471 -2012.825479 -2025.810523 -2037.665423 -1870.874785
78283    gdb_78284            CC12CC1(O)C1C(O)C21       2.26905    1.713620    1.586690   2.5767   74.68 -0.2362  0.0632  0.2994   984.5705  0.158274 -422.975621 -422.967030 -422.966086 -423.008084  33.930 -1830.022694 -1841.518659 -1852.187567 -1700.882597
78284    gdb_78285            CC12NC1(C)C1C(O)C21       2.21217    1.674440    1.482120   0.8382   78.17 -0.2474  0.0685  0.3159  1035.0837  0.170000 -403.094029 -403.085091 -403.084147 -403.126942  34.711 -1892.053842 -1904.220614 -1915.482518 -1756.458559
78285    gdb_78286            CC12OC1(C)C1C(O)C21       2.25852    1.665130    1.465330   0.6495   74.40 -0.2432  0.0635  0.3068  1024.1936  0.156878 -422.975509 -422.966591 -422.965647 -423.008468  34.273 -1829.952413 -1841.243183 -1851.912091 -1701.123561
78286    gdb_78287              CC1C2C1C1(C)CC21C       2.71938    1.292180    1.076410   0.2654   90.60 -0.1968  0.0923  0.2891  1277.0358  0.204066 -351.100923 -351.091414 -351.090470 -351.134280  37.366 -2181.317293 -2195.792670 -2208.833563 -2026.508313
78287    gdb_78288              CC1C2C1C1(C)NC21C       2.77768    1.315680    1.076890   1.7338   87.37 -0.1943  0.0802  0.2746  1253.9839  0.192699 -367.145556 -367.136275 -367.135331 -367.178660  36.524 -2060.720731 -2074.450000 -2086.897896 -1912.130365
78288    gdb_78289              CC1C2C1C1(C)OC21C       2.80492    1.335020    1.077380   1.7816   83.31 -0.2173  0.0742  0.2915  1235.1879  0.179685 -387.035630 -387.026325 -387.025380 -387.068865  36.068 -2004.012115 -2016.837771 -2028.692044 -1862.241517
78289    gdb_78290              CC1C2C1C1(O)CC21C       2.79576    1.295300    1.083700   1.0651   83.23 -0.2021  0.0804  0.2824  1228.5689  0.180498 -387.022814 -387.013627 -387.012683 -387.055847  36.178 -1995.969960 -2008.869662 -2020.724562 -1854.072604
78290    gdb_78291              CC1C2C1C1(O)CC21O       2.78552    1.313430    1.082710   1.5803   75.69 -0.2021  0.0678  0.2700  1183.8781  0.156882 -422.943049 -422.934196 -422.933252 -422.975781  34.937 -1809.583471 -1820.915029 -1831.583937 -1680.612174
78291    gdb_78292              CC1C2N1C1(C)CC21C       2.70998    1.344780    1.107740   1.3201   87.41 -0.2097  0.0795  0.2892  1237.4621  0.192358 -367.145028 -367.135652 -367.134708 -367.178283  36.565 -2060.389406 -2074.059062 -2086.506958 -1911.893794
78292    gdb_78293              CC1C2N1C1(C)CC21O       2.77351    1.351120    1.115370   2.2962   80.14 -0.2141  0.0724  0.2865  1188.5363  0.168687 -403.066213 -403.057126 -403.056182 -403.099220  35.400 -1874.599051 -1886.672324 -1897.934228 -1739.062755
78293    gdb_78294              CN1C2C1C1(C)CC21C       2.75019    1.356860    1.117410   1.2890   87.90 -0.1937  0.0837  0.2774  1226.0888  0.192012 -367.133566 -367.124222 -367.123278 -367.166764  36.541 -2053.196898 -2066.886634 -2079.334530 -1904.665518
78294    gdb_78295              CN1C2C1C1(C)NC21C       2.80473    1.370760    1.111540   2.6565   84.82 -0.1877  0.0758  0.2635  1209.7941  0.180258 -383.167248 -383.158074 -383.157130 -383.200255  35.842 -1925.728485 -1938.635717 -1950.490617 -1783.454624
78295    gdb_78296              CN1C2C1C1(C)OC21C       2.83316    1.390850    1.110050   2.8714   80.71 -0.2053  0.0651  0.2704  1192.4613  0.167325 -403.057042 -403.047855 -403.046911 -403.090169  35.356 -1868.844166 -1880.854689 -1892.116593 -1733.383171
78296    gdb_78297              CN1C2C1C1(O)CC21C       2.82388    1.360990    1.125200   0.7379   80.47 -0.1990  0.0743  0.2733  1177.8927  0.168530 -403.054980 -403.046001 -403.045057 -403.087794  35.297 -1867.550243 -1879.691287 -1890.953191 -1731.892837
78297    gdb_78298              CN1C2C1C1(O)CC21O       2.81527    1.380290    1.125430   1.9234   72.87 -0.2030  0.0621  0.2651  1133.0156  0.144902 -438.974389 -438.965728 -438.964784 -439.006919  34.085 -1680.645432 -1691.208291 -1701.284203 -1557.924752
78298    gdb_78299              OC1C2C1C1(O)CC21O       2.76918    1.329210    1.085320   1.6684   68.28 -0.2030  0.0646  0.2675  1127.1365  0.132502 -458.859331 -458.850352 -458.849407 -458.892700  34.247 -1620.716440 -1630.191198 -1639.673487 -1505.259804
78299    gdb_78300            CC12CC(C1)C1C(O)C21       2.61941    1.610260    1.384530   1.4187   82.05 -0.2382  0.0723  0.3105  1048.3881  0.184076 -387.046241 -387.038404 -387.037460 -387.077934  32.608 -2010.670613 -2024.417453 -2036.272353 -1867.932396
78300    gdb_78301            CC12CC(O1)C1C(O)C21       2.68545    1.750350    1.482100   2.9986   74.02 -0.2326  0.0733  0.3060   971.7857  0.160198 -422.981615 -422.974283 -422.973338 -423.012865  30.656 -1833.783983 -1846.069982 -1856.738263 -1703.882718
78301    gdb_78302              CC1C2C1C1(C)CC2C1       2.88310    1.409920    1.174880   0.0950   89.65 -0.2437  0.0973  0.3409  1184.7545  0.207345 -351.129119 -351.120938 -351.119994 -351.161086  34.076 -2199.010537 -2214.319246 -2227.360138 -2043.329319
78302    gdb_78303              CC1C2C1C1(C)CC2O1       3.04430    1.442870    1.209880   1.5430   82.21 -0.2457  0.0947  0.3404  1130.5932  0.182871 -387.058198 -387.050155 -387.049211 -387.090136  32.845 -2018.173738 -2031.791311 -2043.646211 -1875.589260
78303    gdb_78304              CC1C2C1C1(O)CC2C1       2.95287    1.423970    1.190290   1.2398   82.17 -0.2420  0.0771  0.3191  1132.7507  0.183923 -387.055266 -387.047446 -387.046502 -387.086886  32.804 -2016.333882 -2030.091389 -2041.946289 -1873.549856
78304    gdb_78305            CC1C2C3CC(C)(C3)N12       2.52312    1.699420    1.430220   1.3002   85.75 -0.2167  0.0840  0.3007  1054.1876  0.195743 -367.157277 -367.149172 -367.148228 -367.189400  33.210 -2068.075764 -2082.542984 -2094.990880 -1918.869811
78305    gdb_78306              CC1C2N1C1CC2(C)C1       2.98704    1.426880    1.200640   1.4479   86.35 -0.2232  0.0926  0.3158  1153.8819  0.195474 -367.170070 -367.161974 -367.161030 -367.202005  33.356 -2076.103486 -2090.576354 -2103.024250 -1926.779562
78306    gdb_78307              CC1C2N1C1CC2(O)C1       3.05520    1.442170    1.216360   1.8579   78.91 -0.2253  0.0711  0.2964  1101.8230  0.171981 -403.095171 -403.087411 -403.086467 -403.126787  32.126 -1892.770457 -1905.676435 -1916.938339 -1756.361295
78307    gdb_78308              CN1C2C1C1(C)CC2C1       2.92076    1.487550    1.227690   1.0798   86.88 -0.2119  0.0951  0.3070  1132.8434  0.195312 -367.163578 -367.155560 -367.154616 -367.195382  33.249 -2072.029698 -2086.551511 -2098.999407 -1922.623570
78308    gdb_78309              CN1C2C1C1(C)CC2O1       3.09083    1.508950    1.254790   2.6111   79.51 -0.2147  0.0867  0.3014  1086.3354  0.170623 -403.082320 -403.074418 -403.073474 -403.114112  32.080 -1884.706339 -1897.523210 -1908.785114 -1748.407619
78309    gdb_78310              CN1C2C1C1(O)CC2C1       2.99095    1.503390    1.244480   1.3528   79.40 -0.2153  0.0765  0.2918  1081.1482  0.171842 -403.089455 -403.081789 -403.080845 -403.120921  31.994 -1889.183615 -1902.148579 -1913.410483 -1752.680328
78310    gdb_78311              OC1C2C1C1(O)CC2C1       2.98809    1.439130    1.198510   2.5805   74.53 -0.2413  0.0747  0.3160  1075.1171  0.160256 -422.975168 -422.967634 -422.966690 -423.006519  31.642 -1829.738433 -1841.897675 -1852.566583 -1699.900546
78311    gdb_78312              OC1C2C1C1(O)CN2C1       3.04952    1.468440    1.216000   1.3743   70.79 -0.2233  0.0622  0.2856  1045.5274  0.148598 -438.997683 -438.990296 -438.989352 -439.028936  30.765 -1695.262627 -1706.624932 -1716.700844 -1571.740618
78312    gdb_78313              CC12CCC1C1C(O)C21       2.53520    1.670000    1.408870   1.3805   81.66 -0.2266  0.0704  0.2970  1040.8680  0.182818 -387.031837 -387.023643 -387.022699 -387.063765  33.606 -2001.631973 -2015.154792 -2027.009692 -1859.041221
78313    gdb_78314              CC12COC1C1C(O)C21       2.71370    1.719480    1.432090   2.7686   73.78 -0.2385  0.0493  0.2878   986.1781  0.159790 -422.960018 -422.952417 -422.951472 -422.991527  31.082 -1820.231672 -1832.348870 -1843.017151 -1690.492931
78314    gdb_78315              CC12OCC1C1C(O)C21       2.69097    1.688050    1.446940   2.9536   74.69 -0.2342  0.0662  0.3004   992.8820  0.158769 -422.955652 -422.947678 -422.946734 -422.987515  31.994 -1817.491967 -1829.375105 -1840.044013 -1687.975365
78315    gdb_78316              CC1C2C1C1(C)CCC21       2.79675    1.373330    1.179970   0.1611   89.33 -0.2275  0.0912  0.3187  1199.3674  0.205854 -351.113680 -351.105044 -351.104100 -351.146122  35.113 -2189.322425 -2204.345618 -2217.386510 -2033.939274
78316    gdb_78317              CC1C2C1C1(C)COC21       2.89159    1.403630    1.195460   1.8519   82.00 -0.2407  0.0660  0.3068  1151.5859  0.182131 -387.037050 -387.028670 -387.027726 -387.069385  33.348 -2004.903178 -2018.309280 -2030.164180 -1862.567821
78317    gdb_78318              CC1C2C1C1(C)OCC21       2.98889    1.385640    1.212150   1.6767   82.09 -0.2401  0.0743  0.3144  1146.4977  0.182112 -387.041046 -387.032666 -387.031722 -387.073355  33.440 -2007.410704 -2020.816806 -2032.671706 -1865.059032
78318    gdb_78319              CC1C2C1C1(O)CCC21       2.83404    1.390010    1.190310   1.1604   81.91 -0.2200  0.0761  0.2962  1150.1581  0.182197 -387.039086 -387.030740 -387.029796 -387.071269  33.982 -2006.180786 -2019.608224 -2031.463124 -1863.750048
78319    gdb_78320              CC1C2C1C1(O)COC21       2.93420    1.419650    1.207410   0.6591   74.78 -0.2342  0.0578  0.2920  1101.9601  0.158444 -422.961227 -422.953175 -422.952231 -422.993253  32.169 -1820.990330 -1832.824522 -1843.493430 -1691.576011
78320    gdb_78321              CC1C2C3OCC3(C)N12       2.82544    1.630180    1.313540   2.0532   78.19 -0.2294  0.0704  0.2998  1044.5705  0.170837 -403.082731 -403.074505 -403.073561 -403.114965  32.388 -1884.964245 -1897.577803 -1908.839707 -1748.942884
78321    gdb_78322                CC1C2N1C1CCC21C       2.86552    1.403000    1.196960   1.5389   85.84 -0.2159  0.0764  0.2923  1169.2648  0.194076 -367.154334 -367.145783 -367.144839 -367.186725  34.400 -2066.229005 -2080.416356 -2092.864252 -1917.191225
78322    gdb_78323                CC1C2N1C1CCC21O       2.90136    1.420570    1.207400   2.2256   78.54 -0.2135  0.0667  0.2803  1120.0434  0.170345 -403.078839 -403.070571 -403.069627 -403.110982  33.289 -1882.521980 -1895.109183 -1906.371087 -1746.443516
78323    gdb_78324                CC1C2N1C1COC21C       3.06825    1.412730    1.228780   0.4898   78.71 -0.2271  0.0580  0.2852  1117.5455  0.170257 -403.080021 -403.071732 -403.070788 -403.112283  32.725 -1883.263696 -1895.837721 -1907.099625 -1747.259905
78324    gdb_78325              CN1C2C1C1(C)CCC21       2.82185    1.453870    1.243250   1.2180   86.76 -0.2107  0.0856  0.2964  1143.6253  0.193925 -367.146773 -367.138280 -367.137336 -367.179096  34.279 -2061.484409 -2075.708156 -2088.156052 -1912.403959
78325    gdb_78326              CN1C2C1C1(C)COC21       2.92233    1.471870    1.249290   2.7411   79.45 -0.2177  0.0634  0.2811  1103.1489  0.170103 -403.065052 -403.056834 -403.055890 -403.097230  32.518 -1873.870513 -1886.489092 -1897.750996 -1737.814012
78326    gdb_78327              CN1C2C1C1(C)OCC21       3.02602    1.455080    1.264500   2.5974   79.55 -0.2167  0.0702  0.2869  1097.9357  0.170002 -403.069348 -403.061134 -403.060190 -403.101491  32.631 -1876.566292 -1889.187381 -1900.449285 -1740.487828
78327    gdb_78328              CN1C2C1C1(O)CCC21       2.85474    1.474240    1.255920   0.7901   79.25 -0.2130  0.0740  0.2870  1093.9592  0.170256 -403.071849 -403.063642 -403.062697 -403.103918  33.159 -1878.135692 -1890.761173 -1902.022450 -1742.010792
78328    gdb_78329              CN1C2C1C1(O)COC21       2.95535    1.493200    1.263750   1.5371   72.08 -0.2213  0.0564  0.2778  1052.9457  0.146480 -438.988691 -438.980816 -438.979872 -439.020529  31.319 -1689.620066 -1700.676147 -1710.752059 -1566.465149
78329    gdb_78330              OC1C2C1C1(O)CCC21       2.86835    1.395200    1.193970   1.8056   74.31 -0.2265  0.0644  0.2908  1095.2521  0.158301 -422.957089 -422.948863 -422.947919 -422.989249  33.044 -1818.393698 -1830.118703 -1840.787611 -1689.063465
78330    gdb_78331              OC1C2C1C1(O)COC21       2.96919    1.433540    1.216140   1.1300   67.28 -0.2356  0.0540  0.2897  1044.7942  0.134786 -458.880407 -458.872655 -458.871711 -458.912148  30.989 -1633.941820 -1644.186532 -1653.669448 -1517.463599
78331    gdb_78332             CC1C2C1C1(CC1)C2=O       2.82043    1.348740    1.045930   3.3918   82.17 -0.2351 -0.0062  0.2289  1201.5021  0.158604 -385.872607 -385.864220 -385.863275 -385.905405  32.305 -1902.056335 -1913.680939 -1924.349220 -1773.382477
78332    gdb_78333             CC1C2C1C1(CN1)C2=O       2.78779    1.375810    1.049240   4.5815   78.64 -0.2312 -0.0144  0.2167  1177.6903  0.147349 -401.910151 -401.901930 -401.900985 -401.942832  31.403 -1777.011362 -1787.850952 -1797.926237 -1654.641459
78333    gdb_78334             CC1C2C1C1(CO1)C2=O       2.81399    1.385490    1.054600   3.6793   74.88 -0.2401 -0.0248  0.2153  1157.5478  0.134650 -421.792494 -421.784380 -421.783436 -421.825144  30.611 -1715.451474 -1725.469655 -1734.952571 -1599.799683
78334    gdb_78335             CC1C2N1C(=N)C21CO1       2.91163    1.385720    1.068050   3.6379   75.89 -0.2508 -0.0099  0.2408  1148.0215  0.135044 -417.940071 -417.931964 -417.931020 -417.972626  30.725 -1647.182260 -1657.204206 -1666.687122 -1531.110665
78335    gdb_78336             CC1C2N1C(=O)C21CC1       2.90832    1.368080    1.071020   4.0670   78.18 -0.2404 -0.0076  0.2328  1169.1488  0.146974 -401.921930 -401.913652 -401.912707 -401.954674  31.467 -1784.402790 -1795.206613 -1805.281897 -1662.072421
78336    gdb_78337             CC1C2N1C(=O)C21CN1       2.87331    1.385680    1.070470   5.1825   74.57 -0.2381 -0.0184  0.2198  1148.3187  0.135482 -417.956242 -417.948100 -417.947156 -417.988896  30.655 -1657.329708 -1667.329691 -1676.812607 -1541.320236
78337    gdb_78338             CC1C2N1C(=O)C21CO1       2.91535    1.386950    1.069440   4.5288   70.81 -0.2492 -0.0303  0.2189  1131.2945  0.122739 -437.837017 -437.828985 -437.828041 -437.869605  29.905 -1594.785886 -1603.966342 -1612.856262 -1485.472563
78338    gdb_78339             CC1C2N1C1(CC1)C2=O       2.72285    1.448580    1.084040   2.4665   78.82 -0.2411 -0.0203  0.2209  1152.5538  0.146648 -401.912717 -401.904461 -401.903517 -401.945365  31.546 -1778.621550 -1789.439177 -1799.515089 -1656.230939
78339    gdb_78340             CN1C2C1C1(CC1)C2=O       2.84069    1.407630    1.078440   3.5619   79.26 -0.2280 -0.0162  0.2117  1158.1185  0.146370 -401.895596 -401.887337 -401.886393 -401.928274  31.620 -1767.877968 -1778.693713 -1788.769625 -1645.506183
78340    gdb_78341             CN1C2C1C1(CN1)C2=O       2.80774    1.435210    1.081150   4.9566   75.77 -0.2260 -0.0239  0.2020  1135.3594  0.135033 -417.932223 -417.924127 -417.923183 -417.964780  30.742 -1642.257569 -1652.286418 -1661.769334 -1526.187229
78341    gdb_78342             CN1C2C1C1(CO1)C2=O       2.84741    1.440160    1.085780   4.3298   71.90 -0.2325 -0.0340  0.1985  1116.3476  0.122321 -437.813124 -437.805142 -437.804198 -437.845617  29.954 -1579.792813 -1589.004645 -1597.894565 -1470.419877
78342    gdb_78343             OC1C2C1C1(CC1)C2=O       2.84720    1.361560    1.051540   2.2733   74.76 -0.2372 -0.0112  0.2261  1142.4270  0.134947 -421.792702 -421.784637 -421.783693 -421.825194  31.092 -1715.581996 -1725.630925 -1735.113841 -1599.831058
78343    gdb_78344             OC1C2C1C1(CN1)C2=O       2.81480    1.388970    1.054380   3.3844   71.22 -0.2344 -0.0198  0.2146  1119.4509  0.123666 -437.829979 -437.822076 -437.821132 -437.862356  30.201 -1590.369477 -1599.630883 -1608.520803 -1480.923750
78344    gdb_78345             OC1C2C1C1(CO1)C2=O       2.84544    1.396770    1.058810   2.5865   67.56 -0.2433 -0.0303  0.2130  1100.3019  0.110929 -457.711906 -457.704104 -457.703160 -457.744249  29.434 -1528.548546 -1536.984777 -1545.281701 -1425.819047
78345    gdb_78346              CC1C2C(N2C)C11CC1       2.56501    1.404120    1.109820   1.2141   87.94 -0.2117  0.0949  0.3066  1220.3668  0.193244 -367.149461 -367.140482 -367.139538 -367.182543  35.316 -2063.171153 -2077.089931 -2089.537827 -1914.566982
78346    gdb_78347              CC1C2C(N2C)C11CN1       2.59539    1.407010    1.109190   1.2857   84.09 -0.2153  0.0808  0.2961  1198.8152  0.182108 -383.191008 -383.182201 -383.181256 -383.223978  34.364 -1940.638098 -1953.775627 -1965.629899 -1798.341020
78347    gdb_78348              CC1C2C(N2C)C11CO1       2.60174    1.411200    1.105000   1.5716   80.22 -0.2222  0.0817  0.3039  1183.5577  0.169279 -403.073925 -403.065191 -403.064246 -403.106903  33.681 -1879.438401 -1891.733185 -1902.994461 -1743.883907
78348    gdb_78349              CC1C2C(O)C2C11CC1       2.24607    1.601240    1.398550   1.7075   81.96 -0.2373  0.0803  0.3176  1076.5346  0.182038 -387.041332 -387.032547 -387.031603 -387.074134  34.731 -2007.590171 -2020.742132 -2032.597032 -1865.547861
78349    gdb_78350              CC1C2C(O)C2C11CN1       2.29526    1.593570    1.385300   0.2936   78.61 -0.2389  0.0735  0.3124  1060.4171  0.170732 -403.083756 -403.075119 -403.074175 -403.116509  33.801 -1885.607442 -1897.963094 -1909.224998 -1749.911758
78350    gdb_78351              CC1C2C(O)C2C11CO1       2.31303    1.592940    1.375700   1.7234   74.97 -0.2443  0.0683  0.3127  1046.9621  0.157976 -422.967020 -422.958487 -422.957543 -422.999743  33.065 -1824.625490 -1836.157850 -1846.826758 -1695.648545
78351    gdb_78352            CC1C2C(O)C3(CC3)N12       2.21223    1.658790    1.428640   1.5131   78.71 -0.2328  0.0612  0.2940  1050.0104  0.170458 -403.082155 -403.073513 -403.072569 -403.114852  33.902 -1884.602800 -1896.955314 -1908.217218 -1748.871976
78352    gdb_78353              CC1C2C1C1(CC1)C2C       2.51147    1.344500    1.066410   0.2563   90.58 -0.2374  0.0964  0.3338  1271.2174  0.205168 -351.119502 -351.110339 -351.109394 -351.152780  36.152 -2192.975783 -2207.668278 -2220.708543 -2038.117229
78353    gdb_78354              CC1C2C1C1(CC1)C2O       2.58882    1.351880    1.080720   1.6849   83.31 -0.2448  0.0736  0.3185  1220.0819  0.181897 -387.047575 -387.038695 -387.037751 -387.080659  34.794 -2011.507710 -2024.600058 -2036.454958 -1869.642358
78354    gdb_78355              CC1C2C1C1(CN1)C2O       2.73484    1.365420    1.115760   2.8877   79.56 -0.2441  0.0759  0.3200  1176.1809  0.171110 -403.091858 -403.083322 -403.082378 -403.124700  33.418 -1890.691520 -1903.110550 -1914.372454 -1755.051684
78355    gdb_78356              CC1C2C1C1(CO1)C2C       2.60747    1.365530    1.086620   1.8578   83.27 -0.2545  0.0853  0.3398  1219.1503  0.181372 -387.046748 -387.037811 -387.036866 -387.079999  34.414 -2010.988760 -2024.045340 -2035.899612 -1869.228202
78356    gdb_78357              CC1C2C1C1(CO1)C2O       2.77098    1.375530    1.123600   2.2646   75.84 -0.2539  0.0750  0.3289  1155.2117  0.158176 -422.973464 -422.964926 -422.963982 -423.006409  32.861 -1828.669158 -1840.198380 -1850.867288 -1699.831520
78357    gdb_78358              CC1C2N1C(C)C21CC1       2.60712    1.358920    1.085950   1.4172   87.07 -0.2202  0.0877  0.3078  1238.4512  0.193500 -367.160676 -367.151615 -367.150670 -367.193879  35.386 -2070.208667 -2084.075988 -2096.523257 -1921.680424
78358    gdb_78359              CC1C2N1C(C)C21CN1       2.62015    1.365020    1.082540   2.0744   83.50 -0.2189  0.0747  0.2936  1218.3369  0.182306 -383.201923 -383.193025 -383.192081 -383.235015  34.462 -1947.487359 -1960.567784 -1972.422684 -1805.266837
78359    gdb_78360              CC1C2N1C(C)C21CO1       2.64990    1.364290    1.078930   2.3610   79.68 -0.2306  0.0805  0.3111  1202.5810  0.169533 -403.084839 -403.076047 -403.075103 -403.117885  33.720 -1886.287034 -1898.545422 -1909.807326 -1750.775210
78360    gdb_78361              CN1C2C1C1(CC1)C2O       2.68597    1.411420    1.136900   2.3566   80.56 -0.2243  0.0883  0.3126  1163.2896  0.170438 -403.078844 -403.070359 -403.069415 -403.111550  33.473 -1882.525117 -1894.976151 -1906.238055 -1746.799941
78361    gdb_78362              CN1C2C1C1(CN1)C2O       2.67358    1.441340    1.146140   3.6748   76.99 -0.2233  0.0795  0.3028  1136.8162  0.158980 -419.118718 -419.110256 -419.109312 -419.151590  32.784 -1758.942240 -1770.518526 -1781.187434 -1629.698604
78362    gdb_78363              CN1C2C1C1(CO1)C2O       2.74547    1.440770    1.153280   3.4661   73.22 -0.2306  0.0734  0.3039  1116.2793  0.146333 -439.000760 -438.992473 -438.991529 -439.033452  31.882 -1697.193472 -1707.991019 -1718.066931 -1574.574448
78363    gdb_78364              OC1C2C1C1(CC1)C2O       2.65674    1.363810    1.093130   2.0799   76.08 -0.2406  0.0720  0.3125  1158.7468  0.158056 -422.965609 -422.956964 -422.956020 -422.998529  33.683 -1823.740074 -1835.202154 -1845.871062 -1694.886749
78364    gdb_78365              OC1C2C1C1(CN1)C2O       2.66365    1.387270    1.101240   2.4233   72.64 -0.2358  0.0691  0.3049  1132.9519  0.146868 -439.005203 -438.996725 -438.995780 -439.038035  32.716 -1699.981494 -1710.659187 -1720.734472 -1577.450322
78365    gdb_78366              OC1C2C1C1(CO1)C2O       2.72531    1.392200    1.109600   3.3869   68.90 -0.2528  0.0618  0.3146  1111.2483  0.134117 -458.888211 -458.879819 -458.878875 -458.921045  31.951 -1638.838900 -1648.682006 -1658.164922 -1523.046547
78366    gdb_78367               CC1C2C1C1=CCCC21       3.99476    1.168260    1.076980   0.5790   90.18 -0.2168  0.0227  0.2395  1226.6581  0.184161 -349.917733 -349.909941 -349.908997 -349.949645  31.721 -2066.706539 -2080.482244 -2092.337144 -1924.361770
78367    gdb_78368               CC1C2C1C1=CCOC21       4.04114    1.218180    1.131210   1.5559   82.69 -0.2248  0.0059  0.2307  1155.2440  0.160021 -385.833646 -385.826029 -385.825085 -385.865550  30.146 -1877.607957 -1889.715743 -1900.384651 -1748.373106
78368    gdb_78369               CC1C2C3CCN=C3N12       2.98959    1.558730    1.473130   3.2716   79.35 -0.2293  0.0037  0.2330   997.9100  0.161189 -382.011231 -382.003683 -382.002739 -382.042982  29.972 -1828.169033 -1840.319490 -1850.988398 -1698.477983
78369    gdb_78370               CC1C2N1C1CCC=C21       4.00231    1.208910    1.116950   1.4674   86.31 -0.2245  0.0092  0.2337  1181.2745  0.172097 -365.954073 -365.946300 -365.945356 -365.986027  31.149 -1940.906045 -1953.804492 -1965.066396 -1804.965005
78370    gdb_78371               CN1C2C1C1=CCOC21       4.09126    1.269100    1.174240   1.9952   79.93 -0.2209 -0.0008  0.2201  1109.3208  0.147777 -401.857056 -401.849578 -401.848634 -401.888830  29.415 -1743.693771 -1754.999601 -1765.075513 -1620.754718
78371    gdb_78372               OC1C2C1C1=CCCC21       4.07611    1.176640    1.081820   1.0959   82.53 -0.2175  0.0182  0.2358  1165.7627  0.160549 -385.838553 -385.831087 -385.830143 -385.870167  30.489 -1880.687144 -1892.889684 -1903.558592 -1751.270315
78372    gdb_78373               OC1C2C1C1=CCOC21       4.12385    1.228510    1.137870   2.4107   75.17 -0.2254  0.0018  0.2272  1094.7433  0.136452 -421.754085 -421.746821 -421.745877 -421.785641  28.881 -1691.349481 -1701.901044 -1711.383960 -1575.011194
78373    gdb_78374              CC1C2C1C1C(C)CC21       2.70265    1.376650    1.165170   0.1502   88.91 -0.2274  0.0824  0.3098  1204.3088  0.206581 -351.106532 -351.097990 -351.097046 -351.139081  34.540 -2184.836991 -2199.919170 -2212.960062 -2029.520983
78374    gdb_78375              CC1C2C1C1C(C)OC21       2.84434    1.414550    1.207000   1.6388   81.86 -0.2392  0.0716  0.3108  1144.0708  0.182592 -387.034903 -387.026619 -387.025674 -387.067296  32.946 -2003.555916 -2017.022259 -2028.876532 -1861.256955
78375    gdb_78376              CC1C2C1C1C(O)CC21       2.74263    1.443250    1.213640   1.2659   81.88 -0.2272  0.0682  0.2955  1131.8324  0.182993 -387.032746 -387.024498 -387.023554 -387.065016  33.281 -2002.202379 -2015.691312 -2027.546212 -1859.826234
78376    gdb_78377              CC1C2C1N1CC(O)C21       2.83710    1.462640    1.236080   1.4889   78.57 -0.2114  0.0563  0.2677  1100.8897  0.171401 -403.068741 -403.060631 -403.059686 -403.100932  32.289 -1876.185394 -1888.871743 -1900.133020 -1740.137050
78377    gdb_78378              CC1C2C3C(CN3C)N12       2.82701    1.482200    1.329370   1.6647   82.88 -0.2057  0.0622  0.2680  1088.8157  0.183016 -383.171024 -383.162707 -383.161763 -383.203446  32.843 -1928.097959 -1941.542966 -1953.397866 -1785.457005
78378    gdb_78379              CC1C2C3C(O)CC3N12       2.36610    1.766910    1.437450   2.4299   78.08 -0.2114  0.0576  0.2690  1010.7699  0.171746 -403.057674 -403.049644 -403.048700 -403.089657  32.387 -1869.240752 -1881.977302 -1893.239206 -1733.061886
78379    gdb_78380              CC1C2C3CC(O)C3N12       2.34310    1.789970    1.412650   2.8172   78.44 -0.2117  0.0545  0.2662  1016.4694  0.171371 -403.055370 -403.047141 -403.046197 -403.087772  32.599 -1867.794971 -1880.406647 -1891.668551 -1731.879032
78380    gdb_78381              CC1C2C3OC(C)C3N12       2.42109    1.805220    1.449330   0.3747   78.41 -0.2226  0.0514  0.2741  1008.9157  0.171171 -403.057109 -403.049100 -403.048156 -403.089099  32.070 -1868.886209 -1881.635937 -1892.897841 -1732.711736
78381    gdb_78382              CC1CC2C3C(O)C3C12       2.37461    1.737250    1.424420   1.5585   81.64 -0.2275  0.0708  0.2983  1036.2310  0.183343 -387.025103 -387.016947 -387.016003 -387.057153  33.155 -1997.406328 -2010.952992 -2022.807892 -1854.892131
78382    gdb_78383              CC1OC2C3C(C12)N3C       3.86683    1.255280    1.165370   1.5901   78.50 -0.2303  0.0846  0.3149  1141.1544  0.171027 -403.078799 -403.070650 -403.069705 -403.111217  31.795 -1882.496880 -1895.158756 -1906.420033 -1746.590980
78383    gdb_78384              CC1OC2C3C(O)C3C12       2.50877    1.838330    1.513160   2.6562   73.86 -0.2391  0.0537  0.2928   962.3124  0.160305 -422.959089 -422.951650 -422.950706 -422.990515  30.554 -1819.648716 -1831.867571 -1842.536479 -1689.857892
78384    gdb_78385              CN1C2C1C1C(O)CC21       2.73486    1.603710    1.322100   2.9621   78.57 -0.2212  0.0728  0.2939  1049.8659  0.171928 -403.072849 -403.065181 -403.064237 -403.104510  31.532 -1878.763201 -1891.726909 -1902.988813 -1742.382277
78385    gdb_78386              OC1C2C1C1C(O)CC21       2.79737    1.451460    1.221220   2.5485   74.34 -0.2262  0.0658  0.2920  1076.7926  0.159307 -422.952551 -422.944581 -422.943637 -422.984566  32.134 -1815.546062 -1827.431710 -1838.100618 -1686.124841
78386    gdb_78387              OC1C2C1N1CC(O)C21       2.89272    1.472960    1.244720   2.2644   70.96 -0.2130  0.0540  0.2671  1045.5447  0.147729 -438.987952 -438.980136 -438.979192 -439.019857  31.123 -1689.156337 -1700.249441 -1710.325353 -1566.043463
78387    gdb_78388            CC1(C)C2C3C(O)C3C12       2.87666    1.438530    1.133680   1.5997   83.31 -0.2037  0.0631  0.2668  1154.3081  0.181144 -386.998088 -386.989166 -386.988222 -387.031037  35.516 -1980.454172 -1993.520164 -2005.375064 -1838.504106
78388    gdb_78389            CC1(C)C2C3C(O)C3N12       2.91250    1.528940    1.197750   1.2465   79.48 -0.2161  0.0531  0.2692  1095.2771  0.169315 -403.037537 -403.028765 -403.027821 -403.070493  34.544 -1856.604603 -1868.875542 -1880.137446 -1721.036304
78389    gdb_78390            CC1(O)C2C3C(O)C3C12       2.90580    1.462800    1.148480   1.1446   75.92 -0.2062  0.0611  0.2673  1098.5487  0.157323 -422.924169 -422.915541 -422.914596 -422.956820  34.414 -1797.736101 -1809.208848 -1819.877129 -1668.713976
78390    gdb_78391              CC1C2C1C1C2C1(C)C       3.62176    1.155740    1.020790   0.0922   89.98 -0.2005  0.0763  0.2768  1299.0186  0.204795 -351.082362 -351.073183 -351.072238 -351.115444  36.726 -2169.670098 -2184.352554 -2197.392818 -2014.688553
78391    gdb_78392              CC1C2C1C1C2C1(C)O       3.80075    1.173500    1.046480   1.3878   83.22 -0.2006  0.0695  0.2702  1244.1750  0.180748 -387.016480 -387.007518 -387.006574 -387.049194  35.754 -1991.995318 -2005.036210 -2016.891110 -1849.897787
78392    gdb_78393              CC1C2C1N1C2C1(C)C       3.73858    1.183770    1.045130   1.4945   86.74 -0.2102  0.0634  0.2736  1260.6823  0.192994 -367.123331 -367.114293 -367.113348 -367.156255  35.905 -2046.774343 -2060.656097 -2073.103366 -1898.071025
78393    gdb_78394            CC1C2C3C(N12)C3(C)C       3.65101    1.227340    1.078500   1.5317   86.87 -0.2230  0.0935  0.3165  1231.0240  0.193374 -367.157431 -367.148426 -367.147482 -367.190326  35.498 -2068.172400 -2082.074862 -2094.522758 -1919.450885
78394    gdb_78395            CC1C2C3C(N12)C3(C)O       3.77036    1.226300    1.084160   0.4063   79.48 -0.2231  0.0743  0.2974  1182.5433  0.169604 -403.081632 -403.072900 -403.071956 -403.114280  34.406 -1884.274613 -1896.570651 -1907.832555 -1748.513040
78395    gdb_78396              CN1C2C1C1C2C1(C)C       3.59024    1.252980    1.090240   1.2676   87.15 -0.1959  0.0682  0.2640  1221.7878  0.192252 -367.117234 -367.108037 -367.107093 -367.150890  35.992 -2042.948421 -2056.730401 -2069.178297 -1894.704440
78396    gdb_78397              CN1C2C1C1C2C1(C)O       3.78207    1.278970    1.122100   3.1375   79.93 -0.2094  0.0602  0.2696  1162.0580  0.169600 -403.057798 -403.049493 -403.048548 -403.089874  33.731 -1869.318563 -1881.882548 -1893.143825 -1733.198056
78397    gdb_78398               CC1C2C1C1C2CC1=O       3.06888    1.330660    1.184680   2.9020   79.03 -0.2278 -0.0209  0.2069  1124.3077  0.158962 -385.857084 -385.849236 -385.848292 -385.889326  31.121 -1892.315513 -1904.278344 -1914.947252 -1763.292760
78398    gdb_78399               CC1C2C1C1C2NC1=O       3.18013    1.354700    1.201330   3.7440   75.36 -0.2341  0.0266  0.2607  1092.7311  0.148593 -401.929119 -401.921514 -401.920570 -401.961017  30.154 -1788.913952 -1800.140088 -1810.216000 -1666.052710
78399    gdb_78400               CC1C2C1C1C2OC1=N       3.28965    1.344190    1.213780   2.8112   76.42 -0.2557  0.0236  0.2793  1093.1557  0.148403 -401.906196 -401.898691 -401.897747 -401.938017  29.813 -1774.529564 -1785.818450 -1795.894362 -1651.620003
78400    gdb_78401               CC1C2C1C1C2OC1=O       3.31604    1.347110    1.215260   4.2322   71.18 -0.2555  0.0058  0.2613  1072.3186  0.136425 -421.810407 -421.803062 -421.802117 -421.842155  28.785 -1726.692042 -1737.192778 -1746.675067 -1610.474238
78401    gdb_78402               CC1C2C1N1C2CC1=O       3.12598    1.422050    1.224040   3.6872   75.68 -0.2369 -0.0047  0.2322  1075.2164  0.148085 -401.912552 -401.904970 -401.904025 -401.944465  29.831 -1778.518011 -1789.758579 -1799.833864 -1655.666181
78402    gdb_78403             CC1C2C1N1CC(=O)C21       3.22682    1.328330    1.198720   2.3305   75.67 -0.2330 -0.0313  0.2017  1099.3247  0.147372 -401.890994 -401.883324 -401.882380 -401.923077  30.107 -1764.990172 -1776.175520 -1786.251432 -1642.245019
78403    gdb_78404             CC1C2C3C(CC3=O)N12       2.61547    1.682490    1.440270   1.1137   75.11 -0.2281 -0.0307  0.1974   979.0194  0.147455 -401.883521 -401.875870 -401.874926 -401.915379  30.297 -1760.300797 -1771.498068 -1781.573980 -1637.414454
78404    gdb_78405             CC1C2C3CC(=O)C3N12       2.55782    1.730640    1.433180   3.0196   75.69 -0.2287 -0.0354  0.1933   978.8334  0.147292 -401.882347 -401.874567 -401.873623 -401.914488  30.412 -1759.564101 -1770.680423 -1780.756335 -1636.855344
78405    gdb_78406             CC1C2C3NC(=O)C3N12       2.61593    1.816910    1.458320   3.8351   71.88 -0.2373  0.0074  0.2447   943.0017  0.136761 -417.953570 -417.945941 -417.944997 -417.985650  29.498 -1655.653004 -1665.974899 -1675.457815 -1539.283342
78406    gdb_78407             CC1C2C3OC(=N)C3N12       2.69440    1.811600    1.488400   2.4484   72.63 -0.2422  0.0027  0.2449   936.5214  0.136556 -417.930876 -417.923355 -417.922411 -417.962941  29.124 -1641.412314 -1651.801981 -1661.284897 -1525.033240
78407    gdb_78408             CC1C2C3OC(=O)C3N12       2.69930    1.834930    1.491460   3.1611   67.62 -0.2508 -0.0146  0.2363   915.9929  0.124528 -437.834868 -437.827491 -437.826547 -437.866852  28.129 -1593.437369 -1603.028844 -1611.918764 -1483.745030
78408    gdb_78409               CN1C2C1C1C2CC1=O       3.06455    1.429620    1.265920   3.7827   76.39 -0.2168 -0.0131  0.2037  1061.1324  0.146975 -401.889993 -401.882334 -401.881390 -401.922035  30.282 -1764.362035 -1775.554286 -1785.630198 -1641.591154
78409    gdb_78410               CN1C2C1C1C2NC1=O       3.15005    1.467440    1.283090   4.5448   72.61 -0.2231  0.0273  0.2505  1029.6794  0.136527 -417.958522 -417.951113 -417.950169 -417.990182  29.316 -1658.760428 -1669.220376 -1678.703292 -1542.127213
78410    gdb_78411               CN1C2C1C1C2OC1=N       3.27314    1.441020    1.285600   3.7407   73.74 -0.2301  0.0279  0.2580  1035.9566  0.136225 -417.933126 -417.925804 -417.924860 -417.964735  29.020 -1642.824210 -1653.338750 -1662.821666 -1526.158991
78411    gdb_78412               CN1C2C1C1C2OC1=O       3.27028    1.458400    1.294860   5.2339   68.54 -0.2359  0.0114  0.2473  1011.4987  0.124227 -437.837827 -437.830657 -437.829713 -437.869379  28.008 -1595.294168 -1605.015537 -1613.905457 -1485.330746
78412    gdb_78413               OC1C2C1C1C2CC1=O       3.12907    1.340850    1.194030   1.7893   71.60 -0.2302 -0.0246  0.2056  1066.8017  0.135370 -421.776856 -421.769349 -421.768404 -421.808756  29.862 -1705.638488 -1716.037567 -1725.519856 -1589.516065
78413    gdb_78414               OC1C2C1C1C2NC1=O       3.25372    1.359550    1.206130   4.2412   67.93 -0.2370  0.0231  0.2601  1038.2835  0.124773 -437.847827 -437.840481 -437.839537 -437.879498  29.053 -1601.569258 -1611.180186 -1620.070106 -1491.680509
78414    gdb_78415               OC1C2C1C1C2OC1=N       3.36661    1.349860    1.219660   2.9432   69.02 -0.2554  0.0204  0.2757  1038.1448  0.124636 -437.825128 -437.817912 -437.816968 -437.856683  28.668 -1587.325431 -1597.017935 -1605.907855 -1477.363891
78415    gdb_78416               OC1C2C1C1C2OC1=O       3.39020    1.354340    1.222000   3.8962   63.82 -0.2575  0.0022  0.2597  1016.8744  0.112652 -457.729209 -457.722153 -457.721209 -457.760688  27.634 -1539.406334 -1548.310687 -1556.607611 -1436.134668
78416    gdb_78417               OC1C2C1N1C2CC1=O       3.19175    1.432060    1.234150   2.2883   68.28 -0.2382 -0.0077  0.2305  1018.6415  0.124460 -437.831918 -437.824678 -437.823734 -437.863500  28.570 -1591.586217 -1601.263661 -1610.153581 -1481.641620
78417    gdb_78418             OC1C2C1N1CC(=O)C21       3.29364    1.336990    1.204500   2.4862   68.22 -0.2334 -0.0347  0.1987  1043.7813  0.123737 -437.809580 -437.802231 -437.801286 -437.841346  28.879 -1577.568921 -1587.177966 -1596.067259 -1467.739786
78418    gdb_78419              CC1C2C1C1C3CC1C23       4.94519    1.212360    1.189350   0.1893   86.36 -0.2453  0.1065  0.3518  1140.7018  0.185235 -349.899415 -349.892401 -349.891457 -349.930368  29.844 -2055.211829 -2069.475736 -2081.330636 -1912.265279
78419    gdb_78420              CC1C2C1C1C3CN1C23       5.08867    1.233100    1.210130   1.6910   82.60 -0.2190  0.0922  0.3112  1109.7498  0.173532 -365.929382 -365.922461 -365.921517 -365.960277  29.127 -1925.412220 -1938.845305 -1950.107209 -1788.806648
78420    gdb_78421              CC1C2C1C1C3OC1C23       5.09676    1.211170    1.183290   2.2241   78.18 -0.2279  0.0898  0.3176  1101.4910  0.160646 -385.809633 -385.802750 -385.801806 -385.840554  28.797 -1862.539583 -1875.107961 -1885.776869 -1732.687891
78421    gdb_78422              CC1C2C3C4CC3C4N12       3.62972    1.594010    1.442820   1.4090   81.82 -0.2195  0.0836  0.3032   983.6168  0.173686 -365.931109 -365.924190 -365.923246 -365.962192  28.878 -1926.495928 -1939.930268 -1951.192172 -1790.008328
78422    gdb_78423              CC1C2C3C4OC3C4N12       3.69828    1.601760    1.455530   1.9700   73.87 -0.2248  0.0728  0.2977   941.5527  0.148845 -401.841536 -401.834645 -401.833700 -401.873098  27.883 -1733.954832 -1745.629009 -1755.704294 -1610.882746
78423    gdb_78424              CN1C2C1C1C3CC1C23       5.00168    1.275460    1.248650   1.1381   83.54 -0.2151  0.0932  0.3084  1086.5597  0.173291 -365.931376 -365.924567 -365.923623 -365.962116  28.949 -1926.663473 -1940.166839 -1951.428743 -1789.960637
78424    gdb_78425              CN1C2C1C1C3CN1C23       5.15270    1.295810    1.269190   1.1261   79.70 -0.2187  0.0790  0.2977  1057.1977  0.161581 -381.959610 -381.952888 -381.951944 -381.990297  28.249 -1795.776391 -1808.445170 -1819.114078 -1665.417671
78425    gdb_78426              CN1C2C1C1C3OC1C23       5.15076    1.275880    1.243970   2.7793   75.32 -0.2275  0.0799  0.3075  1047.0217  0.148723 -401.841420 -401.834750 -401.833805 -401.872120  27.891 -1733.882041 -1745.694897 -1755.770182 -1610.269043
78426    gdb_78427              OC1C2C1C1C3CC1C23       5.06198    1.219610    1.194000   1.3091   78.57 -0.2386  0.0826  0.3212  1081.2868  0.161603 -385.820128 -385.813413 -385.812469 -385.850795  28.659 -1869.125290 -1881.799090 -1892.467998 -1739.114211
78427    gdb_78428              OC1C2C1C1C3CN1C23       5.18395    1.233410    1.212340   0.2411   74.87 -0.2241  0.0726  0.2968  1053.5410  0.149564 -401.847900 -401.841103 -401.840159 -401.878759  28.217 -1737.948299 -1749.681462 -1759.757374 -1614.435075
78428    gdb_78429              OC1C2C1C1C3OC1C23       5.21760    1.218860    1.188460   1.9639   70.57 -0.2310  0.0743  0.3053  1041.8930  0.137007 -421.730101 -421.723529 -421.722585 -421.760723  27.589 -1676.299305 -1687.285105 -1696.768021 -1559.374925
78429    gdb_78430              OC1C2C1N1C3CC1C23       5.18714    1.258700    1.228420   0.5551   74.97 -0.2259  0.0772  0.3032  1042.9171  0.149506 -401.848720 -401.842083 -401.841139 -401.879309  28.089 -1738.462856 -1750.296421 -1760.372333 -1614.780205
78430    gdb_78431               CC1C2C1C1C=CCC21       3.19859    1.335540    1.303380   0.1583   86.51 -0.2343  0.0281  0.2624  1114.1264  0.184712 -349.938321 -349.930730 -349.929786 -349.969994  31.170 -2079.625694 -2093.527529 -2105.382429 -1937.130951
78431    gdb_78432               CC1C2C1C1N=COC21       3.44015    1.399690    1.369220   1.7856   74.23 -0.2455  0.0206  0.2660  1024.8344  0.149739 -401.931879 -401.924763 -401.923819 -401.963245  28.389 -1790.645877 -1802.178865 -1812.254777 -1667.450800
78432    gdb_78433               CN1C2C1C1N=COC21       3.43094    1.498270    1.469610   2.6853   71.63 -0.2258  0.0263  0.2522   966.9798  0.137640 -417.959546 -417.952632 -417.951687 -417.990664  27.550 -1659.402997 -1670.173562 -1679.655850 -1542.429672
78433    gdb_78434               OC1C2C1C1C=CCC21       3.24817    1.341980    1.309310   1.6025   78.89 -0.2307  0.0235  0.2542  1060.0404  0.160775 -385.856003 -385.848536 -385.847592 -385.887654  30.251 -1891.637176 -1903.839088 -1914.507996 -1762.243565
78434    gdb_78435               OC1C2C1C1N=COC21       3.52445    1.410370    1.372360   2.2057   66.76 -0.2489  0.0164  0.2653   970.5331  0.126076 -437.850696 -437.843882 -437.842937 -437.881789  27.203 -1603.369581 -1613.314344 -1622.203636 -1493.118132
78435    gdb_78436               OC1C2C1N1CC=CC21       3.43988    1.375580    1.328020   1.3899   75.60 -0.2056  0.0170  0.2227  1025.6088  0.149171 -401.892931 -401.885768 -401.884824 -401.924219  29.144 -1766.205657 -1777.709152 -1787.785064 -1642.961634
78436    gdb_78437               CC1C2C1C1CC2C1=O       3.12115    1.432380    1.246790   3.0074   79.22 -0.2315 -0.0019  0.2296  1079.6643  0.160385 -385.872328 -385.864854 -385.863910 -385.903954  30.268 -1901.881260 -1914.078780 -1924.747688 -1772.471962
78437    gdb_78438               CC1C2C1C1NC2C1=O       3.08221    1.468200    1.255440   3.6947   75.16 -0.2407 -0.0089  0.2318  1054.5712  0.148886 -401.906873 -401.899492 -401.898548 -401.938442  29.608 -1774.954387 -1786.321085 -1796.396997 -1651.886695
78438    gdb_78439               CC1C2C1C1OC2C1=O       3.20008    1.438140    1.245160   3.1220   71.49 -0.2470 -0.0074  0.2396  1046.2887  0.136143 -421.787920 -421.780615 -421.779670 -421.819492  28.951 -1712.581248 -1723.107084 -1732.589372 -1596.253002
78439    gdb_78440             CC1C2C3CC(N12)C3=O       3.99400    1.364020    1.296080   3.6069   75.93 -0.2276 -0.0058  0.2218  1025.1792  0.148928 -401.895149 -401.887813 -401.886868 -401.926796  29.334 -1767.597472 -1778.992408 -1789.067692 -1644.578725
78440    gdb_78441               CN1C2C1C1CC2C1=O       3.13067    1.524750    1.315500   4.0693   76.64 -0.2314  0.0054  0.2368  1026.5955  0.148341 -401.904871 -401.897590 -401.896646 -401.936276  29.453 -1773.698114 -1785.127563 -1795.203475 -1650.527510
78441    gdb_78442               CN1C2C1C1NC2C1=O       3.08969    1.565510    1.324940   4.7182   72.73 -0.2397 -0.0010  0.2387  1001.9685  0.136636 -417.938472 -417.931248 -417.930303 -417.969861  28.903 -1646.178873 -1656.754909 -1666.237198 -1529.375602
78442    gdb_78443               CN1C2C1C1OC2C1=O       3.16689    1.551950    1.320430   3.9302   68.95 -0.2466  0.0001  0.2466   989.4289  0.124008 -437.818823 -437.811697 -437.810753 -437.850195  28.168 -1583.368987 -1593.117967 -1602.007887 -1473.292613
78443    gdb_78444               OC1C2C1C1CC2C1=O       3.18155    1.438880    1.256590   2.6773   71.76 -0.2342 -0.0049  0.2293  1022.9851  0.136760 -421.792689 -421.785541 -421.784597 -421.823987  29.055 -1715.573838 -1726.198193 -1735.681109 -1599.073655
78444    gdb_78445               OC1C2C1C1NC2C1=O       3.13533    1.477290    1.265720   3.1252   67.79 -0.2430 -0.0128  0.2302   998.0882  0.125210 -437.827174 -437.820105 -437.819161 -437.858432  28.422 -1588.609315 -1598.394062 -1607.283982 -1478.461405
78445    gdb_78446               OC1C2C1C1OC2C1=O       3.25840    1.446310    1.255040   2.6090   64.14 -0.2500 -0.0121  0.2379   989.6550  0.112458 -457.707527 -457.700539 -457.699595 -457.738778  27.759 -1525.800684 -1534.747707 -1543.044631 -1422.385945
78446    gdb_78447                CC1C2C1C1CC2C1C       3.63951    1.186650    1.109020   0.0212   89.71 -0.2436  0.1017  0.3454  1245.1404  0.207756 -351.121068 -351.112900 -351.111956 -351.153122  33.726 -2193.958462 -2209.275329 -2222.316221 -2038.331837
78447    gdb_78448                CC1C2C1C1CC2C1O       3.74213    1.193910    1.118700   1.5905   82.01 -0.2440  0.0763  0.3203  1188.2055  0.183997 -387.045056 -387.037124 -387.036180 -387.076865  32.702 -2009.927015 -2023.614241 -2035.469141 -1867.261589
78448    gdb_78449                CC1C2C1C1OC2C1C       3.87935    1.187750    1.115170   1.7751   81.86 -0.2392  0.0918  0.3309  1206.7396  0.183479 -387.043042 -387.035077 -387.034133 -387.074931  32.435 -2008.663212 -2022.329730 -2034.184630 -1866.047986
78449    gdb_78450                CC1C2C1C1OC2C1O       4.02155    1.195130    1.127990   2.0055   74.26 -0.2518  0.0815  0.3334  1148.1877  0.160430 -422.969480 -422.962028 -422.961084 -423.000921  30.724 -1826.169162 -1838.379859 -1849.048767 -1696.387750
78450    gdb_78451              CC1C2C3CC(C3C)N12       2.72898    1.601770    1.278880   1.5184   85.66 -0.2136  0.0883  0.3019  1098.7981  0.196318 -367.146273 -367.138217 -367.137273 -367.178404  32.791 -2061.170655 -2075.668623 -2088.116519 -1911.969722
78451    gdb_78452              CC1C2C3CC(C3O)N12       2.86612    1.598540    1.300350   1.5379   78.25 -0.2142  0.0698  0.2840  1043.0805  0.172651 -403.071664 -403.063896 -403.062952 -403.103468  31.635 -1878.019603 -1890.920560 -1902.182464 -1741.728413
78452    gdb_78453              CC1C2CC1C1C(O)C21       2.75011    1.575610    1.274920   1.3353   81.98 -0.2372  0.0752  0.3124  1078.5928  0.184448 -387.038066 -387.030234 -387.029290 -387.069829  32.318 -2005.540727 -2019.290704 -2031.145604 -1862.846435
78453    gdb_78454                CC1C2CC1C1C2N1C       3.59554    1.260750    1.166140   1.0255   86.96 -0.2111  0.0995  0.3106  1186.6430  0.195748 -367.156274 -367.148302 -367.147358 -367.188126  32.838 -2067.446372 -2081.997051 -2094.444947 -1918.070365
78454    gdb_78455              CC1C2OC1C1C(O)C21       2.89029    1.582820    1.286740   2.1949   74.25 -0.2379  0.0686  0.3065  1037.4689  0.160179 -422.960127 -422.952506 -422.951562 -422.991734  30.994 -1820.300070 -1832.404719 -1843.073627 -1690.622825
78455    gdb_78456                CC1C2OC1C1C2N1C       3.82038    1.262090    1.171820   1.4909   79.13 -0.2231  0.0877  0.3107  1148.9836  0.171339 -403.076244 -403.068440 -403.067495 -403.107991  31.617 -1880.893594 -1893.771961 -1905.033238 -1744.566636
78456    gdb_78457                CN1C2C1C1CC2C1O       3.78808    1.260280    1.180450   1.5150   79.34 -0.2122  0.0808  0.2930  1129.1504  0.172227 -403.081346 -403.073681 -403.072737 -403.112862  31.654 -1884.095145 -1897.060736 -1908.322640 -1747.623233
78457    gdb_78458                CN1C2C1C1NC2C1O       3.87043    1.266100    1.181870   3.4235   75.53 -0.2260  0.0801  0.3060  1108.7307  0.161296 -419.123922 -419.116603 -419.115659 -419.155205  30.391 -1762.207797 -1774.501326 -1785.170234 -1631.967049
78458    gdb_78459                CN1C2C1C1OC2C1O       3.96310    1.270730    1.186820   2.4607   71.48 -0.2308  0.0778  0.3085  1090.9300  0.148311 -439.001975 -438.994698 -438.993753 -439.033257  29.889 -1697.955895 -1709.387227 -1719.462511 -1574.452084
78459    gdb_78460                OC1C2C1C1CC2C1O       3.77994    1.198240    1.119790   2.7340   74.23 -0.2379  0.0707  0.3086  1131.1734  0.160073 -422.963741 -422.955938 -422.954994 -422.995496  31.781 -1822.567888 -1834.558330 -1845.227238 -1692.983514
78460    gdb_78461                OC1C2C1C1OC2C1O       4.06102    1.199470    1.128530   1.6315   66.75 -0.2502  0.0650  0.3152  1091.3172  0.136560 -458.888328 -458.881070 -458.880126 -458.919612  29.739 -1638.912318 -1649.467020 -1658.949936 -1522.147326
78461    gdb_78462               CC1C2C1C1CC2C=C1       3.32447    1.434330    1.410110   0.1434   85.68 -0.2348  0.0202  0.2550  1054.0235  0.185686 -349.941488 -349.934378 -349.933434 -349.972450  30.477 -2081.613015 -2095.816682 -2107.671582 -1938.672113
78462    gdb_78463               CC1C2C1C1OC2C=C1       3.46557    1.452050    1.417100   1.7079   77.54 -0.2329  0.0092  0.2421  1013.4282  0.161343 -385.859720 -385.852769 -385.851825 -385.890631  29.229 -1893.969627 -1906.495334 -1917.164242 -1764.111659
78463    gdb_78464               CN1C2C1C1OC2C=C1       3.49144    1.538410    1.500250   1.6656   74.70 -0.2255  0.0143  0.2398   962.6066  0.149071 -401.890037 -401.883208 -401.882264 -401.920818  28.515 -1764.389646 -1776.102729 -1786.178641 -1640.827476
78464    gdb_78465               OC1C2C1C1CC2C=C1       3.37806    1.445840    1.424460   1.3054   77.97 -0.2352  0.0166  0.2518   997.2370  0.162017 -385.862094 -385.855267 -385.854323 -385.892784  29.331 -1895.459333 -1908.062851 -1918.731759 -1765.462686
78465    gdb_78466               OC1C2C1C1OC2C=C1       3.52328    1.464680    1.431990   2.0991   70.06 -0.2382  0.0052  0.2434   956.4791  0.137642 -421.780374 -421.773710 -421.772766 -421.811004  28.077 -1707.846065 -1718.774134 -1728.257050 -1590.926705
78466    gdb_78467                CC1C2C1C1CC2CO1       3.26164    1.420770    1.398140   1.5391   81.04 -0.2404  0.0910  0.3314  1059.1090  0.185755 -387.081187 -387.074023 -387.073079 -387.112300  30.270 -2032.599542 -2046.768696 -2058.623596 -1889.497370
78467    gdb_78468                CC1C2C1C1CCC2C1       3.09708    1.384340    1.368750   0.0592   88.01 -0.2492  0.0898  0.3390  1111.2525  0.209972 -351.159615 -351.152242 -351.151297 -351.190818  31.752 -2218.147051 -2233.962788 -2247.003052 -2061.986416
78468    gdb_78469                CC1C2C1C1CCC2O1       3.23853    1.397880    1.376110   1.5502   80.14 -0.2448  0.0866  0.3313  1070.2808  0.185941 -387.084774 -387.077578 -387.076634 -387.115935  30.357 -2034.850417 -2048.999490 -2060.854390 -1891.778365
78469    gdb_78470                CC1C2C1C1OCC2O1       3.41450    1.435890    1.407900   1.8672   73.05 -0.2517  0.0868  0.3385  1018.2838  0.161779 -423.009161 -423.002211 -423.001267 -423.040187  28.779 -1851.069346 -1863.595053 -1874.263961 -1721.027519
78470    gdb_78471              CC1C2C3CC(CO3)N12       2.78456    1.853570    1.637670   0.3900   77.59 -0.2176  0.0894  0.3070   933.9041  0.174388 -403.106242 -403.099360 -403.098415 -403.136995  29.249 -1899.717609 -1913.174540 -1924.435816 -1762.766907
78471    gdb_78472                CN1C2C1C1CC2CO1       3.28603    1.501440    1.477320   2.4697   78.44 -0.2214  0.0851  0.3065  1008.3197  0.173570 -403.112347 -403.105325 -403.104381 -403.143325  29.464 -1903.548552 -1916.917631 -1928.179535 -1766.739039
78472    gdb_78473                CN1C2C1C1CCC2O1       3.24690    1.494540    1.467190   1.6526   77.58 -0.2283  0.0839  0.3122  1012.3121  0.173820 -403.120022 -403.112971 -403.112027 -403.151045  29.535 -1908.364683 -1921.715565 -1932.977469 -1771.583409
78473    gdb_78474                CN1C2C1C1OCC2O1       3.43706    1.518590    1.487770   2.5032   70.50 -0.2328  0.0777  0.3104   967.9410  0.149603 -439.039112 -439.032322 -439.031377 -439.069978  27.957 -1721.259697 -1732.996625 -1743.071910 -1597.494842
78474    gdb_78475                OC1C2C1C1CC2CO1       3.31281    1.431930    1.412350   0.9078   73.43 -0.2426  0.0801  0.3227  1002.0633  0.162093 -423.001838 -422.994974 -422.994030 -423.032654  29.109 -1846.474098 -1859.053771 -1869.722679 -1716.300493
78475    gdb_78476                OC1C2C1C1CCC2C1       3.13180    1.392730    1.374500   1.5850   80.24 -0.2360  0.0748  0.3108  1056.3411  0.186101 -387.078956 -387.071716 -387.070772 -387.110104  30.826 -2031.199570 -2045.321032 -2057.175932 -1888.119360
78476    gdb_78477                OC1C2C1C1CCC2O1       3.27662    1.406300    1.381400   0.3015   72.63 -0.2483  0.0695  0.3178  1015.4957  0.162110 -423.004319 -422.997313 -422.996368 -423.035329  29.366 -1848.030948 -1860.521514 -1871.189795 -1717.979080
78477    gdb_78478                OC1C2C1C1OCC2O1       3.47068    1.448460    1.423130   0.9731   65.65 -0.2535  0.0722  0.3257   960.8398  0.138062 -458.929933 -458.923272 -458.922328 -458.960675  27.625 -1665.019830 -1675.949155 -1685.432071 -1547.914728
78478    gdb_78479                CC1C2C1C1CCCC21       3.29065    1.220910    1.162010   0.1491   88.51 -0.2366  0.0853  0.3219  1217.5677  0.208663 -351.142954 -351.135013 -351.134069 -351.175028  32.727 -2207.692124 -2223.151435 -2236.192327 -2052.078049
78479    gdb_78480                CC1C2C1C1COCC21       3.09566    1.328580    1.326110   1.5229   81.45 -0.2277  0.0896  0.3172  1109.6257  0.184768 -387.064605 -387.056879 -387.055935 -387.096521  31.075 -2022.194188 -2036.010681 -2047.865581 -1879.595905
78480    gdb_78481                CC1C2C1C1OCCC21       3.11472    1.312800    1.286010   1.5609   81.04 -0.2343  0.0863  0.3206  1125.7577  0.184565 -387.065592 -387.057675 -387.056730 -387.098019  31.226 -2022.813540 -2036.510178 -2048.364451 -1880.535914
78481    gdb_78482                CC1C2C1C1OCOC21       3.47267    1.324750    1.279150   1.2693   74.30 -0.2539  0.0806  0.3344  1083.0880  0.160700 -422.994137 -422.986625 -422.985681 -423.026042  29.483 -1841.641651 -1853.814698 -1864.483606 -1712.151404
78482    gdb_78483                CC1C2C3COCC3N12       2.51910    1.769630    1.556320   1.2861   77.53 -0.2241  0.0719  0.2960   975.2605  0.173327 -403.091825 -403.084252 -403.083307 -403.123585  30.249 -1890.670812 -1903.694134 -1914.955410 -1754.352012
78483    gdb_78484                CC1C2C3OCCC3N12       2.63962    1.689970    1.554610   1.0017   77.18 -0.2261  0.0642  0.2903   981.9752  0.173302 -403.094355 -403.086825 -403.085881 -403.126007  30.299 -1892.258410 -1905.308714 -1916.570618 -1755.871838
78484    gdb_78485                CN1C2C1C1OCCC21       3.09725    1.413100    1.395010   2.1437   78.42 -0.2117  0.0873  0.2990  1056.9997  0.172870 -403.098065 -403.090511 -403.089567 -403.129855  30.269 -1894.586468 -1907.621712 -1918.883616 -1758.286493
78485    gdb_78486                CN1C2C1C1OCOC21       3.26475    1.443130    1.424600   2.4689   71.32 -0.2170  0.0753  0.2923  1006.4997  0.148793 -439.021802 -439.014514 -439.013570 -439.053391  28.670 -1710.397516 -1721.821945 -1731.897857 -1587.086350
78486    gdb_78487                OC1C2C1C1CCCC21       3.01969    1.290050    1.266010   1.6292   80.68 -0.2335  0.0747  0.3082  1124.0427  0.184556 -387.060332 -387.052346 -387.051402 -387.092717  31.952 -2019.512842 -2033.166183 -2045.021083 -1877.208861
78487    gdb_78488                OC1C2C1C1COCC21       3.16451    1.341150    1.332410   1.7035   73.87 -0.2278  0.0762  0.3039  1052.7007  0.161093 -422.984629 -422.977208 -422.976264 -423.016248  29.906 -1835.675296 -1847.905446 -1858.574354 -1706.005581
78488    gdb_78489                OC1C2C1C1OCCC21       3.17440    1.316430    1.289030   2.0958   73.58 -0.2352  0.0727  0.3079  1071.4449  0.160657 -422.983335 -422.975578 -422.974634 -423.015660  30.294 -1834.863299 -1846.882606 -1857.551514 -1705.636605
78489    gdb_78490                OC1C2C1C1OCOC21       3.55974    1.333660    1.281190   1.4620   66.68 -0.2526  0.0685  0.3211  1027.3726  0.137030 -458.913079 -458.905869 -458.904925 -458.944704  28.309 -1654.443794 -1665.028616 -1674.511532 -1537.892782
78490    gdb_78491              CC12C3C(O)C1CC23O       2.57878    1.504320    1.287900   1.0085   75.38 -0.2366  0.0733  0.3099  1066.6376  0.158214 -422.971387 -422.962812 -422.961868 -423.003909  33.665 -1827.365821 -1838.871826 -1849.540734 -1698.262747
78491    gdb_78492              CC12CC3C(O)C1C23C       2.44622    1.536730    1.265280   1.9473   82.50 -0.2365  0.0784  0.3149  1118.2784  0.181908 -387.054123 -387.045206 -387.044262 -387.087019  34.843 -2015.616639 -2028.685769 -2040.540669 -1873.633315
78492    gdb_78493              CC12CC3C(O)C1C23O       2.52036    1.553520    1.289610   1.9152   75.57 -0.2334  0.0710  0.3044  1064.1635  0.158377 -422.971588 -422.963044 -422.962100 -423.004054  33.582 -1827.491951 -1839.017408 -1849.686316 -1698.353736
78493    gdb_78494              CC12NC3C(O)C1C23O       2.52504    1.612280    1.297700   2.0997   71.50 -0.2196  0.0647  0.2844  1034.7498  0.147591 -439.011914 -439.003772 -439.002828 -439.044074  32.271 -1704.192707 -1715.081243 -1725.157155 -1581.239849
78494    gdb_78495              CC12OC3C(O)C1C23C       2.49542    1.630480    1.293050   2.5923   75.00 -0.2305  0.0813  0.3117  1064.5915  0.158119 -422.975529 -422.967039 -422.966095 -423.008128  32.987 -1829.964964 -1841.524307 -1852.193215 -1700.910208
78495    gdb_78496              CC12OC3C(O)C1C23O       2.55341    1.639870    1.308420   2.1394   67.68 -0.2369  0.0612  0.2981  1013.8060  0.134596 -458.893747 -458.885641 -458.884696 -458.925923  31.744 -1642.312790 -1652.335363 -1661.817652 -1526.107536
78496    gdb_78497              CC1C2C3(C)CC1C23C       2.42337    1.512430    1.252040   0.4410   90.34 -0.2272  0.0931  0.3203  1174.4925  0.205284 -351.124296 -351.115094 -351.114150 -351.157423  36.107 -2195.984061 -2210.652084 -2223.692976 -2041.030753
78497    gdb_78498              CC1C2C3(C)CC1C23O       2.49903    1.514510    1.267700   1.2095   82.68 -0.2286  0.0728  0.3014  1123.0646  0.181795 -387.043361 -387.034522 -387.033578 -387.076107  34.885 -2008.863387 -2021.981463 -2033.836363 -1866.785937
78498    gdb_78499              CC1C2C3(C)CN1C23C       2.45914    1.572210    1.277770   1.6721   86.58 -0.2139  0.0900  0.3039  1138.2679  0.193536 -367.155304 -367.146203 -367.145258 -367.188378  35.388 -2066.837688 -2080.679909 -2093.127178 -1918.228497
78499    gdb_78500              CC1C2C3(C)OC1C23C       2.45898    1.590710    1.271770   1.7786   82.86 -0.2205  0.0899  0.3104  1125.1002  0.180963 -387.044368 -387.035337 -387.034393 -387.077445  34.807 -2009.495289 -2022.492882 -2034.347782 -1867.625544
78500    gdb_78501              CC1C2C3(C)OC1C23O       2.46319    1.615820    1.286310   0.9522   75.34 -0.2222  0.0666  0.2888  1074.8967  0.157617 -422.963749 -422.955158 -422.954214 -422.996355  33.443 -1822.572908 -1834.068872 -1844.737781 -1693.522544
78501    gdb_78502              CC1C2C3(O)CC1C23C       2.49881    1.516070    1.267280   0.9854   82.83 -0.2295  0.0815  0.3110  1123.9005  0.181851 -387.046522 -387.037666 -387.036721 -387.079316  34.857 -2010.846943 -2023.954351 -2035.808623 -1868.799613
78502    gdb_78503              CC1C2C3(O)CC1C23O       2.50600    1.539030    1.279850   1.3390   75.12 -0.2295  0.0648  0.2943  1074.8611  0.158243 -422.963850 -422.955328 -422.954384 -422.996290  33.695 -1822.636286 -1834.175549 -1844.844457 -1693.481756
78503    gdb_78504              CC1C2C3(O)CN1C23C       2.52719    1.578410    1.294980   2.0277   79.25 -0.2134  0.0740  0.2874  1087.3114  0.170093 -403.076838 -403.068097 -403.067153 -403.109559  34.115 -1881.266334 -1893.556726 -1904.818630 -1745.550570
78504    gdb_78505              CC1C2CC3(C)N1C23C       2.38161    1.603100    1.314810   1.4693   86.60 -0.2247  0.0931  0.3178  1127.9162  0.193430 -367.169544 -367.160436 -367.159491 -367.202611  35.426 -2075.773417 -2089.611245 -2102.058514 -1927.159833
78505    gdb_78506              CN1C2C3(C)CC1C23C       2.44474    1.575980    1.289510   0.8684   87.20 -0.1981  0.0910  0.2891  1133.9927  0.193340 -367.154922 -367.145836 -367.144892 -367.187953  35.332 -2066.597980 -2080.449614 -2092.897510 -1917.961806
78506    gdb_78507              CN1C2C3(C)CC1C23O       2.51966    1.576570    1.304460   0.5807   79.58 -0.2011  0.0746  0.2757  1083.8469  0.169874 -403.074568 -403.065868 -403.064924 -403.107186  34.091 -1879.841889 -1892.158008 -1903.419912 -1744.061492
78507    gdb_78508              CN1C2C3(O)CC1C23C       2.52217    1.579870    1.305790   1.0496   79.54 -0.1962  0.0778  0.2740  1083.3757  0.169896 -403.076329 -403.067588 -403.066644 -403.109027  34.084 -1880.946932 -1893.237324 -1904.499228 -1745.216736
78508    gdb_78509              CN1C2C3(O)CC1C23O       2.55827    1.594670    1.318360   1.9180   71.93 -0.1981  0.0698  0.2679  1034.7812  0.146348 -438.993368 -438.985039 -438.984095 -439.025569  32.872 -1692.554925 -1703.326117 -1713.402029 -1569.627795
78509    gdb_78510              OC1C2C3(O)CC1C23O       2.55219    1.575250    1.304660   2.5433   68.15 -0.2303  0.0689  0.2992  1014.6044  0.134802 -458.891467 -458.883279 -458.882334 -458.923552  32.373 -1640.882069 -1650.853187 -1660.335476 -1524.619712
78510    gdb_78511            CC12CC3(C)C1C(O)C23       2.34493    1.743140    1.160650   1.6872   83.25 -0.2480  0.0649  0.3129  1127.0184  0.180986 -387.025974 -387.016989 -387.016045 -387.058944  35.122 -1997.952888 -2010.979347 -2022.834247 -1856.016000
78511    gdb_78512            CC12CC3(O)C1C(O)C23       2.47064    1.748150    1.190210   0.4558   75.96 -0.2502  0.0794  0.3296  1064.5110  0.157841 -422.953939 -422.945488 -422.944544 -422.986171  33.631 -1816.417044 -1828.000860 -1838.669768 -1687.131993
78512    gdb_78513            CC12OC3(C)C1C(O)C23       2.50395    1.740520    1.194520   2.2990   75.71 -0.2228  0.0739  0.2967  1075.5044  0.156774 -422.947708 -422.939079 -422.938135 -422.980221  33.795 -1812.507036 -1823.979155 -1834.648063 -1683.398314
78513    gdb_78514            CC1C2C3(C)CC2(C)C13       2.28965    1.724070    1.144350   0.0328   91.22 -0.2694  0.0980  0.3674  1184.2893  0.204494 -351.098883 -351.089711 -351.088767 -351.131881  36.301 -2180.037175 -2194.724023 -2207.764915 -2025.002918
78514    gdb_78515            CC1C2C3(C)CC2(C)N13       2.36896    1.781100    1.188590   1.5120   87.68 -0.2198  0.0974  0.3172  1139.2279  0.192569 -367.135792 -367.126617 -367.125673 -367.168925  35.769 -2054.593733 -2068.389518 -2080.837414 -1906.021564
78515    gdb_78516            CC1C2C3(C)CC2(O)C13       2.30919    1.757730    1.159960   1.3507   83.46 -0.2503  0.0824  0.3327  1129.1596  0.181145 -387.025481 -387.016627 -387.015683 -387.058185  35.027 -1997.643526 -2010.752189 -2022.607089 -1855.539720
78516    gdb_78517            CC1C2C3(C)OC2(C)C13       2.36238    1.740630    1.165650   1.6599   83.16 -0.2212  0.0919  0.3131  1138.9513  0.180032 -387.021137 -387.012100 -387.011156 -387.054115  35.209 -1994.917627 -2007.911456 -2019.766356 -1852.985759
78517    gdb_78518            CC1C2C3(O)CC2(O)C13       2.46176    1.750070    1.188970   1.2610   75.82 -0.2494  0.0695  0.3189  1068.8923  0.157785 -422.951764 -422.943341 -422.942397 -422.983954  33.668 -1815.052212 -1826.653599 -1837.322507 -1685.740805
78518    gdb_78519            CN1C2C3(C)CC2(C)C13       2.30051    1.803600    1.172590   1.0225   88.08 -0.2029  0.0948  0.2978  1147.0833  0.192484 -367.126433 -367.117338 -367.116394 -367.159402  35.633 -2048.720876 -2062.566862 -2075.014758 -1900.045796
78519    gdb_78520            CN1C2C3(C)CC2(O)C13       2.43297    1.804940    1.201710   1.8024   80.45 -0.2027  0.0758  0.2785  1086.2735  0.169237 -403.055118 -403.046451 -403.045507 -403.087549  34.250 -1867.636839 -1879.973666 -1891.235570 -1731.739097
78520    gdb_78521            CN1C2C3(C)NC2(C)C13       2.32454    1.819660    1.183550   1.3175   84.18 -0.2078  0.0824  0.2903  1123.1904  0.180967 -383.164517 -383.155534 -383.154589 -383.197423  34.968 -1924.014758 -1937.041844 -1948.896117 -1781.677519
78521    gdb_78522            CN1C2C3(C)OC2(C)C13       2.35342    1.827210    1.192390   1.2674   80.13 -0.2157  0.0804  0.2961  1103.7994  0.167898 -403.046234 -403.037312 -403.036368 -403.079090  34.528 -1862.062049 -1874.238861 -1885.500765 -1726.430999
78522    gdb_78523            CN1C2C3(O)CC2(O)C13       2.45819    1.830720    1.212330   1.4939   72.53 -0.2103  0.0679  0.2782  1034.7139  0.145952 -438.979444 -438.971215 -438.970270 -439.011477  32.803 -1683.817490 -1694.651433 -1704.726717 -1560.784938
78523    gdb_78524            OC1C2C3(O)CC2(O)C13       2.59078    1.751400    1.212400   2.8952   67.91 -0.2467  0.0596  0.3062  1009.0964  0.134958 -458.879656 -458.871776 -458.870832 -458.911384  31.865 -1633.470560 -1643.634951 -1653.117867 -1516.984182
78524    gdb_78525            CC12C(O)C1C1(O)CC21       2.32629    1.570280    1.246490   1.8366   75.95 -0.2018  0.0738  0.2756  1090.5335  0.157035 -422.942059 -422.933248 -422.932303 -422.974693  34.862 -1808.962237 -1820.320150 -1830.988431 -1679.929444
78525    gdb_78526            CC12CC1C1(C)C(O)C21       2.29637    1.552410    1.238450   1.4431   83.36 -0.1973  0.0766  0.2739  1142.0834  0.180687 -387.020662 -387.011525 -387.010581 -387.053628  36.019 -1994.619560 -2007.550638 -2019.405538 -1852.680162
78526    gdb_78527            CC12CC1C1(O)C(O)C21       2.35569    1.549570    1.248580   1.6243   75.69 -0.1978  0.0769  0.2747  1094.4710  0.157182 -422.943439 -422.934658 -422.933713 -422.976044  34.783 -1809.828200 -1821.204938 -1831.873219 -1680.777209
78527    gdb_78528            CC12CN1C1(C)C(O)C21       2.33583    1.604560    1.275790   2.4908   79.87 -0.2119  0.0695  0.2814  1103.2510  0.168912 -403.063475 -403.054444 -403.053500 -403.096399  35.246 -1872.880932 -1884.989345 -1896.251249 -1737.292552
78528    gdb_78529            CC12NC1C1(C)C(O)C21       2.34880    1.593130    1.255620   3.6808   79.50 -0.2076  0.0713  0.2790  1110.1069  0.169929 -403.070150 -403.061563 -403.060619 -403.102623  34.286 -1877.069554 -1889.456582 -1900.718486 -1741.198168
78529    gdb_78530            CC12NC1C1(O)C(O)C21       2.39799    1.597830    1.265310   2.8240   71.84 -0.2131  0.0648  0.2779  1061.9722  0.146226 -438.991779 -438.983457 -438.982512 -439.024016  33.183 -1691.557814 -1702.333398 -1712.408683 -1568.653273
78530    gdb_78531            CC12OC1C1(C)C(O)C21       2.38842    1.603170    1.263000   3.2228   75.39 -0.2271  0.0568  0.2839  1090.9814  0.156989 -422.955388 -422.946771 -422.945826 -422.987935  33.954 -1817.326305 -1828.805955 -1839.474235 -1688.238918
78531    gdb_78532            CC12OC1C1(O)C(O)C21       2.43576    1.609600    1.273270   1.9901   67.76 -0.2320  0.0517  0.2837  1042.4694  0.133325 -458.876360 -458.868027 -458.867083 -458.908633  32.828 -1631.402291 -1641.282420 -1650.765336 -1515.257905
78532    gdb_78533              CC1C2C3(O)CC3C12C       2.26109    1.549600    1.217990   1.1317   82.82 -0.2012  0.0802  0.2815  1148.1167  0.180635 -387.012422 -387.003207 -387.002263 -387.045677  36.151 -1989.448886 -2002.331018 -2014.185918 -1847.690838
78533    gdb_78534              CC1C2C3(C)CC3C12C       2.23759    1.530930    1.209510   0.2802   90.34 -0.1963  0.0866  0.2829  1200.1476  0.204357 -351.090941 -351.081458 -351.080514 -351.124413  37.254 -2175.053498 -2189.545191 -2202.586083 -2020.316681
78534    gdb_78535              CC1C2C3(C)CC3C12O       2.27677    1.535920    1.219760   1.0832   82.84 -0.2013  0.0812  0.2824  1152.8506  0.180588 -387.013302 -387.004071 -387.003127 -387.046562  36.197 -1990.001094 -2002.873186 -2014.728086 -1848.246183
78535    gdb_78536              CC1C2C3(C)CN3C12C       2.26192    1.581940    1.247730   1.4562   86.87 -0.2097  0.0771  0.2868  1161.9905  0.192726 -367.134070 -367.124742 -367.123798 -367.167415  36.425 -2053.513162 -2067.212939 -2079.660835 -1905.074026
78536    gdb_78537              CC1C2C3(C)NC3C12C       2.27528    1.544290    1.215600   1.8528   87.52 -0.1956  0.0816  0.2772  1179.4752  0.192577 -367.135126 -367.125714 -367.124770 -367.168540  36.612 -2054.175812 -2067.822878 -2080.270774 -1905.779974
78537    gdb_78538              CC1C2C3(C)NC3C12O       2.32138    1.547240    1.224860   1.1038   79.93 -0.2009  0.0747  0.2756  1132.0380  0.168851 -403.057259 -403.048116 -403.047172 -403.090445  35.522 -1868.980336 -1881.018468 -1892.280372 -1733.556363
78538    gdb_78539              CC1C2C3(C)OC3C12C       2.30730    1.568440    1.227820   1.9039   83.27 -0.2172  0.0688  0.2860  1155.0880  0.179829 -387.023979 -387.014629 -387.013684 -387.057390  35.963 -1996.701008 -2009.498426 -2021.352699 -1855.040851
78539    gdb_78540              CC1C2C3(C)OC3C12O       2.35106    1.573400    1.237280   0.7693   75.70 -0.2230  0.0642  0.2873  1107.1989  0.156135 -422.945389 -422.936340 -422.935396 -422.978498  34.847 -1811.051842 -1822.260408 -1832.929316 -1682.317116
78540    gdb_78541              CC1C2C3(O)CC3C12O       2.30257    1.553190    1.227830   2.1862   75.30 -0.2066  0.0781  0.2847  1101.1503  0.156716 -422.934464 -422.925470 -422.924526 -422.967619  35.135 -1804.196307 -1815.439385 -1826.108293 -1675.490446
78541    gdb_78542              CC1N2C3(C)CC3C12C       2.19852    1.637060    1.272840   1.3280   86.79 -0.2061  0.0753  0.2814  1149.8655  0.192450 -367.133733 -367.124363 -367.123419 -367.167132  36.618 -2053.301692 -2066.975113 -2079.423009 -1904.896441
78542    gdb_78543              CN1C2C3(C)CC3C12C       2.35825    1.531010    1.243550   0.8231   87.39 -0.2021  0.0770  0.2791  1163.8820  0.192050 -367.126204 -367.116793 -367.115849 -367.159540  36.675 -2048.577177 -2062.224870 -2074.672766 -1900.132393
78543    gdb_78544              CN1C2C3(C)NC3C12C       2.42140    1.561590    1.258790   2.2265   83.98 -0.1941  0.0721  0.2662  1134.5025  0.180428 -383.169343 -383.160047 -383.159102 -383.202628  35.890 -1927.043116 -1939.873792 -1951.728065 -1784.943703
78544    gdb_78545              CN1C2C3(C)OC3C12C       2.47223    1.580390    1.272890   1.7225   79.82 -0.2085  0.0581  0.2666  1109.9406  0.167664 -403.057352 -403.048110 -403.047166 -403.090647  35.224 -1869.038694 -1881.014703 -1892.276607 -1733.683120
78545    gdb_78546              CN1C2C3(O)CC3C12C       2.38806    1.548530    1.252350   1.2839   79.81 -0.2049  0.0729  0.2779  1111.8115  0.168348 -403.047112 -403.037996 -403.037051 -403.080182  35.547 -1862.613002 -1874.668077 -1885.929354 -1727.116239
78546    gdb_78547              OC1C2C3(O)CC3C12O       2.40699    1.560370    1.255520   2.2693   68.46 -0.2025  0.0721  0.2746  1043.0248  0.133363 -458.864966 -458.856481 -458.855537 -458.897276  33.711 -1624.252453 -1634.037201 -1643.520117 -1508.131285
78547    gdb_78548              CC12CC3(CC3)C1C2O       2.59776    1.459680    1.139180   1.6339   83.24 -0.2347  0.0778  0.3125  1166.3353  0.181176 -387.046181 -387.036982 -387.036038 -387.079785  35.401 -2010.632962 -2023.525135 -2035.380035 -1869.093915
78548    gdb_78549              CC12CC3(CN3)C1C2O       2.71023    1.478330    1.167440   2.0335   79.46 -0.2405  0.0727  0.3132  1127.6753  0.170658 -403.090563 -403.081879 -403.080934 -403.123383  34.032 -1889.878895 -1902.205055 -1913.466331 -1754.225255
78549    gdb_78550              CC12CC3(CO3)C1C2O       2.73025    1.480690    1.169780   2.6301   75.85 -0.2479  0.0793  0.3271  1110.3524  0.157581 -422.974447 -422.965710 -422.964765 -423.007490  33.537 -1829.285999 -1840.690347 -1851.358628 -1700.509857
78550    gdb_78551              CC12OC3(CC3)C1C2O       2.60127    1.563300    1.196230   1.7612   76.13 -0.2235  0.0692  0.2926  1100.2867  0.157373 -422.967108 -422.958548 -422.957604 -422.999793  33.612 -1824.680710 -1836.196128 -1846.865036 -1695.679920
78551    gdb_78552              CC1C2C3(CO3)CC12C       2.55722    1.465440    1.134580   1.9970   83.59 -0.2518  0.0836  0.3354  1173.3837  0.181266 -387.048669 -387.039768 -387.038824 -387.081714  34.684 -2012.194205 -2025.273375 -2037.128275 -1870.304380
78552    gdb_78553              CC1C2C1(O)CC21CN1       3.15002    1.234820    1.027950   2.2490   80.33 -0.2300  0.0720  0.3020  1223.4562  0.170069 -403.087092 -403.078270 -403.077326 -403.120062  34.422 -1887.700812 -1899.940375 -1911.202279 -1752.141297
78553    gdb_78554              CC1C2C1(O)CC21CO1       3.20199    1.233090    1.026680   3.0073   76.48 -0.2492  0.0691  0.3183  1205.7537  0.157277 -422.970376 -422.961665 -422.960721 -423.003283  33.686 -1826.731410 -1838.152074 -1848.820982 -1697.869927
78554    gdb_78555              CC1C2C3(CC3)CC12C       2.47839    1.446490    1.115270   0.3114   90.91 -0.2326  0.0949  0.3275  1224.2039  0.205078 -351.121183 -351.111988 -351.111044 -351.154390  36.413 -2194.030625 -2208.703041 -2221.743933 -2039.127519
78555    gdb_78556              CC1C2C3(CC3)CC12O       2.51857    1.456330    1.122100   1.2570   83.27 -0.2363  0.0807  0.3170  1173.1833  0.181270 -387.043717 -387.034706 -387.033762 -387.076822  35.396 -2009.086780 -2022.096924 -2033.951824 -1867.234606
78556    gdb_78557              CC1C2C3(CC3)OC12C       2.49922    1.549880    1.168480   1.4305   83.77 -0.2211  0.0811  0.3022  1157.2785  0.180643 -387.043197 -387.034183 -387.033238 -387.076313  35.164 -2008.760475 -2021.768737 -2033.623010 -1866.915204
78557    gdb_78558              CN1C2C3(CC3)CC12C       2.66555    1.441160    1.142740   0.9654   87.62 -0.2269  0.0911  0.3179  1186.3760  0.193145 -367.156622 -367.147559 -367.146614 -367.189721  35.589 -2067.664745 -2081.530812 -2093.978080 -1919.071242
78558    gdb_78559              CN1C2C3(CN3)CC12C       2.71608    1.455110    1.156450   1.0215   84.11 -0.2323  0.0763  0.3087  1156.2124  0.182115 -383.199430 -383.190586 -383.189642 -383.232329  34.601 -1945.922979 -1959.037290 -1970.892190 -1803.581348
78559    gdb_78560              CN1C2C3(CO3)CC12C       2.75336    1.459690    1.162060   1.8579   80.30 -0.2314  0.0846  0.3160  1136.3351  0.169278 -403.082314 -403.073535 -403.072591 -403.115256  33.898 -1884.702574 -1896.969120 -1908.231024 -1749.125489
78560    gdb_78561              OC1C2C3(CN3)CC12O       2.71391    1.493280    1.166360   1.0678   71.94 -0.2308  0.0661  0.2969  1079.5928  0.146854 -439.011336 -439.002879 -439.001935 -439.043966  33.020 -1703.830007 -1714.520878 -1724.596790 -1581.172078
78561    gdb_78562              OC1C2C3(CO3)CC12O       2.67453    1.489220    1.160660   2.9381   68.94 -0.2449  0.0632  0.3081  1073.3635  0.133816 -458.891690 -458.883291 -458.882347 -458.924325  32.361 -1641.022004 -1650.860717 -1660.343633 -1525.104776
78562    gdb_78563              OC1C2C3(CC3)CC12O       2.65557    1.463000    1.144440   2.9898   75.63 -0.2313  0.0729  0.3042  1115.7134  0.157769 -422.968653 -422.959874 -422.958930 -423.001796  34.081 -1825.650212 -1837.028205 -1847.697113 -1696.936821
78563    gdb_78564           CC12C3C(O)C1C(=O)N23       2.41016    1.748080    1.275080   3.8541   69.03 -0.2436  0.0012  0.2449  1006.1382  0.123350 -437.842451 -437.834560 -437.833616 -437.874707  30.055 -1598.195770 -1607.464705 -1616.354625 -1488.674114
78564    gdb_78565             CC12C3C1C(=O)C2C3O       2.37039    1.679560    1.249770   2.5870   73.08 -0.2349  0.0066  0.2414  1039.0783  0.135141 -421.795560 -421.787561 -421.786617 -421.827891  30.841 -1717.375416 -1727.465761 -1736.948677 -1601.523450
78565    gdb_78566             CC1C2C(=O)C3N1C23C       2.33817    1.824580    1.284130   2.6912   76.19 -0.2307 -0.0038  0.2269  1041.0450  0.146800 -401.911782 -401.903611 -401.902667 -401.944216  31.349 -1778.034829 -1788.905795 -1798.981707 -1655.509932
78566    gdb_78567             CC1C2C3C(=O)C1C23C       2.30711    1.765030    1.254690   3.6899   79.82 -0.2306  0.0114  0.2420  1074.9781  0.158748 -385.873174 -385.864895 -385.863951 -385.905713  32.088 -1902.412133 -1914.104508 -1924.773416 -1773.575750
78567    gdb_78568             CC1C2C3C(=O)C1C23O       2.32931    1.794360    1.265110   2.3034   72.14 -0.2352  0.0045  0.2397  1022.1271  0.135068 -421.790111 -421.782202 -421.781258 -421.822228  30.940 -1713.956120 -1724.102940 -1733.585856 -1597.969866
78568    gdb_78569             CC1C2C3C(=O)N1C23C       2.49988    1.788270    1.323270   4.2920   76.04 -0.2388  0.0052  0.2441  1023.7354  0.146938 -401.913831 -401.905689 -401.904745 -401.946231  31.279 -1779.320595 -1790.209758 -1800.285670 -1656.774362
78569    gdb_78570             CC1C2N3C(=O)C1C23C       2.44808    1.778760    1.286470   4.4091   75.76 -0.2429  0.0062  0.2492  1040.5361  0.146920 -401.921275 -401.913096 -401.912152 -401.953747  31.312 -1783.991772 -1794.857718 -1804.933630 -1661.490720
78570    gdb_78571             CN1C2C3C(=O)C1C23C       2.33262    1.845840    1.293410   3.0696   76.58 -0.2102  0.0054  0.2155  1034.9968  0.146776 -401.901126 -401.892988 -401.892044 -401.933501  31.322 -1771.348093 -1782.239767 -1792.315679 -1648.786173
78571    gdb_78572             CN1C2C3C(=O)C1C23O       2.35757    1.875920    1.303290   1.7565   68.96 -0.2153 -0.0021  0.2132   983.3614  0.123073 -437.817507 -437.809734 -437.808790 -437.849456  30.189 -1582.543185 -1591.886167 -1600.776087 -1472.828884
78572    gdb_78573             OC1C2C3C(=O)C1C23O       2.35782    1.829450    1.286110   2.6557   65.03 -0.2385  0.0027  0.2413   969.9542  0.111551 -457.715579 -457.707945 -457.707001 -457.747485  29.632 -1530.853386 -1539.395039 -1547.691963 -1427.849666
78573    gdb_78574             CC1C2C3C(C#C)C2C13       4.96382    1.043650    0.995540   0.8533   86.65 -0.2517  0.0481  0.2998  1251.1385  0.158594 -348.647224 -348.639291 -348.638347 -348.679408  31.672 -1897.302327 -1909.212448 -1919.881356 -1768.499202
78574    gdb_78575             CC1C2C3C(C#C)C2N13       4.97560    1.078320    1.019880   1.9816   83.52 -0.2318  0.0428  0.2747  1213.6071  0.146656 -364.678161 -364.670276 -364.669332 -364.710342  31.022 -1768.111402 -1779.162463 -1789.238375 -1645.683768
78575    gdb_78576             CC1C2C3C(C#C)N2C13       5.15976    1.065120    1.019540   1.9025   83.42 -0.2333  0.0290  0.2623  1215.4086  0.146631 -364.678001 -364.670115 -364.669171 -364.710182  31.018 -1768.011000 -1779.061434 -1789.137346 -1645.583367
78576    gdb_78577             CC1C2C3C(C#N)C2C13       4.99103    1.047760    1.000410   4.3407   81.03 -0.3011  0.0279  0.3291  1220.5466  0.148441 -364.755930 -364.748373 -364.747429 -364.787935  29.520 -1816.912149 -1828.169033 -1838.244945 -1694.374074
78577    gdb_78578             CC1C2C3C(C#N)C2N13       4.99344    1.084270    1.025900   5.4456   77.89 -0.2495  0.0216  0.2711  1182.5768  0.136469 -380.785663 -380.778152 -380.777207 -380.817652  28.908 -1686.965703 -1697.362272 -1706.844560 -1570.794962
78578    gdb_78579             CC1C2C3C(C#N)N2C13       5.18777    1.069360    1.024380   4.7398   77.74 -0.2564  0.0072  0.2636  1185.6397  0.136366 -380.784504 -380.776982 -380.776038 -380.816504  28.938 -1686.238420 -1696.628086 -1706.111002 -1570.074581
78579    gdb_78580             CN1C2C3C(C#C)C2C13       5.15473    1.069840    1.022890   0.9210   83.22 -0.2159  0.0450  0.2609  1206.4522  0.146546 -364.673229 -364.665419 -364.664475 -364.705291  30.994 -1765.016527 -1776.114651 -1786.190563 -1642.514220
78580    gdb_78581             CN1C2C3C(C#N)C2C13       5.19736    1.072340    1.026740   3.8592   77.73 -0.2310  0.0245  0.2555  1177.2935  0.136376 -380.781310 -380.773877 -380.772933 -380.813183  28.859 -1684.234156 -1694.679671 -1704.162587 -1567.990624
78581    gdb_78582             OC1C2C3C(C#C)C2C13       5.12550    1.043340    0.997020   0.9902   78.71 -0.2567  0.0371  0.2938  1195.2995  0.135238 -384.572717 -384.565077 -384.564133 -384.604673  30.390 -1714.215281 -1724.531529 -1734.014445 -1598.384022
78582    gdb_78583             OC1C2C3C(C#C)N2C13       5.26385    1.078200    1.029170   1.6991   75.95 -0.2369  0.0238  0.2606  1154.8001  0.123230 -400.601100 -400.593507 -400.592563 -400.633028  29.717 -1583.421698 -1592.878258 -1601.768178 -1473.950243
78583    gdb_78584             OC1C2C3C(C#N)C2C13       5.09760    1.061090    1.010600   5.2247   73.58 -0.2741  0.0252  0.2993  1159.0510  0.124982 -400.680940 -400.673646 -400.672701 -400.712749  28.252 -1633.522016 -1643.166202 -1652.055494 -1523.975888
78584    gdb_78585             OC1C2C3C(C#N)N2C13       5.29702    1.082560    1.034260   5.1898   70.34 -0.2605  0.0021  0.2626  1125.2188  0.112920 -416.707178 -416.699940 -416.698996 -416.738935  27.656 -1501.382426 -1510.172572 -1518.469496 -1398.181041
78585    gdb_78586              CC12C3C1C(O)C2C3O       2.47259    1.538140    1.219850   2.6644   74.82 -0.2400  0.0634  0.3035  1086.1233  0.158495 -422.968654 -422.960167 -422.959223 -423.001178  33.311 -1825.650839 -1837.212065 -1847.880973 -1696.549020
78586    gdb_78587              CC1C2C(O)C3N1C23C       2.63179    1.603710    1.234010   1.3153   78.39 -0.2365  0.0691  0.3056  1090.6469  0.170438 -403.088384 -403.079689 -403.078745 -403.121148  33.750 -1888.511553 -1900.830810 -1912.092714 -1752.822772
78587    gdb_78588              CC1C2C3C(C)C1C23C       2.43466    1.553940    1.174980   0.4771   90.05 -0.2330  0.0900  0.3230  1189.8765  0.205512 -351.115072 -351.105823 -351.104879 -351.148608  35.866 -2190.195918 -2204.834448 -2217.875340 -2035.499261
78588    gdb_78589              CC1C2C3C(C)C1C23O       2.46429    1.570620    1.181930   1.2543   82.15 -0.2313  0.0708  0.3022  1135.6905  0.181990 -387.033425 -387.024565 -387.023621 -387.066508  34.663 -2002.628458 -2015.733356 -2027.588256 -1860.762478
78589    gdb_78590              CC1C2C3C(O)C1C23C       2.55759    1.564690    1.203440   1.9317   82.22 -0.2418  0.0728  0.3146  1127.1822  0.182268 -387.047015 -387.038169 -387.037225 -387.079961  34.523 -2011.156305 -2024.269988 -2036.124888 -1869.204356
78590    gdb_78591              CC1C2C3C(O)C1C23O       2.58987    1.581890    1.210980   0.6249   74.44 -0.2378  0.0679  0.3058  1073.0975  0.158657 -422.964609 -422.956132 -422.955188 -422.997136  33.352 -1823.112565 -1834.680066 -1845.348974 -1694.012629
78591    gdb_78592              CC1C2C3N(C)C1C23C       2.51630    1.595410    1.206570   0.6679   87.05 -0.1974  0.0856  0.2830  1151.1208  0.193480 -367.145890 -367.136796 -367.135852 -367.179137  35.149 -2060.930319 -2074.776932 -2087.224828 -1912.429686
78592    gdb_78593              CC1C2N3C(C)C1C23C       2.49842    1.592000    1.203300   1.6614   86.21 -0.2293  0.0867  0.3160  1154.3700  0.193587 -367.157489 -367.148294 -367.147350 -367.191073  35.186 -2068.208796 -2081.992031 -2094.439927 -1919.919634
78593    gdb_78594              CN1C2C3C(O)C1C23C       2.67003    1.607470    1.243160   1.5230   79.69 -0.1979  0.0735  0.2714  1086.4244  0.170210 -403.077955 -403.069277 -403.068333 -403.110605  33.764 -1881.967262 -1894.297186 -1905.559090 -1746.206945
78594    gdb_78595              CN1C2C3C(O)C1C23O       2.69740    1.629150    1.251840   1.2652   71.86 -0.2025  0.0678  0.2703  1032.4262  0.146759 -438.996714 -438.988472 -438.987528 -439.028870  32.493 -1694.654570 -1705.480356 -1715.556268 -1571.699202
78595    gdb_78596              OC1C2C3C(O)C1C23O       2.84148    1.583400    1.258850   3.5129   67.08 -0.2436  0.0600  0.3036  1003.4283  0.136247 -458.899908 -458.892281 -458.891337 -458.931441  31.025 -1646.178873 -1656.502023 -1665.984939 -1529.570130
78596    gdb_78597            CC12C(O)C3C1C(O)C23       3.11038    1.404970    1.163120   0.5188   75.25 -0.2536  0.0614  0.3150  1091.2427  0.158053 -422.948383 -422.939862 -422.938918 -422.980977  33.261 -1812.930604 -1824.470495 -1835.139403 -1683.872711
78597    gdb_78598            CC1C2C3C(C)C2(C)C13       2.90880    1.358750    1.107900   0.2055   90.66 -0.2722  0.0940  0.3661  1231.5812  0.204872 -351.096881 -351.087866 -351.086922 -351.129789  35.719 -2178.780901 -2193.566269 -2206.607161 -2023.690170
78598    gdb_78599            CC1C2C3C(C)C2(C)N13       2.93782    1.416010    1.159130   1.4913   87.23 -0.2211  0.0931  0.3141  1182.8795  0.193113 -367.133016 -367.124080 -367.123136 -367.165864  35.070 -2052.851768 -2066.797528 -2079.245424 -1904.100759
78599    gdb_78600            CC1C2C3C(C)C2(O)C13       3.01317    1.362020    1.122950   1.2903   83.16 -0.2498  0.0783  0.3281  1183.4952  0.181492 -387.023895 -387.015185 -387.014241 -387.056547  34.459 -1996.648297 -2009.847321 -2021.702221 -1854.511861
78600    gdb_78601            CC1C2C3C(O)C2(C)C13       2.95160    1.368600    1.114130   1.5787   82.98 -0.2476  0.0734  0.3210  1178.8943  0.181576 -387.023288 -387.014562 -387.013618 -387.055979  34.418 -1996.267399 -2009.456383 -2021.311283 -1854.155436
78601    gdb_78602            CC1C2C3C(O)C2(C)N13       2.97533    1.438460    1.177120   2.1229   79.56 -0.2336  0.0810  0.3146  1124.9193  0.170167 -403.060701 -403.052221 -403.051277 -403.093195  33.372 -1871.140222 -1883.594393 -1894.856297 -1735.282013
78602    gdb_78603            CC1C2C3C(O)C2(O)C13       3.05404    1.374970    1.127060   1.4002   75.39 -0.2455  0.0627  0.3082  1131.0164  0.158144 -422.949565 -422.941160 -422.940216 -422.981968  33.168 -1813.672320 -1825.285002 -1835.953910 -1684.494572
78603    gdb_78604              CC1C2C3C(O)C2C13C       3.06816    1.388820    1.154800   1.8241   82.73 -0.2496  0.0638  0.3133  1145.9966  0.181255 -387.021732 -387.012826 -387.011882 -387.054757  34.644 -1995.290995 -2008.367027 -2020.221927 -1853.388620
78604    gdb_78605              CC1C2C3C(O)C2C13O       3.22182    1.426080    1.198130   2.6944   75.12 -0.2470  0.0609  0.3079  1083.0218  0.158682 -422.952880 -422.944742 -422.943797 -422.984967  32.653 -1815.752512 -1827.532739 -1838.201019 -1686.376472
78605    gdb_78606              CC1C2C3C1C2(C)N3C       3.06324    1.386940    1.141450   1.1319   87.09 -0.2060  0.0915  0.2975  1187.7789  0.192940 -367.125574 -367.116706 -367.115762 -367.158311  35.017 -2048.181846 -2062.170277 -2074.618173 -1899.361184
78606    gdb_78607              CC1C2C3N(C)C2C13C       3.04292    1.418070    1.169760   1.2801   87.23 -0.2022  0.0890  0.2912  1165.7858  0.192594 -367.120418 -367.111344 -367.110399 -367.153535  35.240 -2044.946409 -2058.805573 -2071.252842 -1896.364201
78607    gdb_78608            CC1C2N3C(C)C2(C)C13       2.84907    1.419610    1.128850   1.7768   87.08 -0.2218  0.0918  0.3135  1199.4618  0.193038 -367.131541 -367.122565 -367.121621 -367.164480  35.096 -2051.926192 -2065.846852 -2078.294748 -1903.232287
78608    gdb_78609            CC1C2N3C(C)C2(O)C13       2.94748    1.420530    1.143160   1.6115   79.89 -0.2379  0.0739  0.3118  1151.7631  0.169711 -403.060915 -403.052260 -403.051316 -403.093574  33.767 -1871.274509 -1883.618866 -1894.880770 -1735.519839
78609    gdb_78610              CC1N2C3C(O)C2C13C       3.06628    1.446320    1.189140   1.4161   79.44 -0.2272  0.0636  0.2908  1110.1447  0.169653 -403.055152 -403.046476 -403.045532 -403.087781  33.808 -1867.658174 -1879.989354 -1891.251258 -1731.884679
78610    gdb_78611              CC1N2C3C(O)C2C13O       3.21356    1.477130    1.225100   1.8272   72.07 -0.2445  0.0519  0.2964  1051.8078  0.146649 -438.987334 -438.979196 -438.978252 -439.019480  32.080 -1688.768536 -1699.659582 -1709.735494 -1565.806892
78611    gdb_78612            CN1C2C3C(O)C2(C)C13       3.08600    1.432450    1.176740   1.2594   79.48 -0.2077  0.0684  0.2761  1112.3351  0.169286 -403.045758 -403.036962 -403.036018 -403.078642  33.975 -1861.763355 -1874.019233 -1885.281137 -1726.149875
78612    gdb_78613            CN1C2C3C(O)C2(O)C13       3.21105    1.459980    1.209800   1.0101   71.97 -0.2075  0.0585  0.2660  1055.7771  0.146066 -438.974468 -438.966146 -438.965202 -439.006750  32.543 -1680.695005 -1691.470590 -1701.546502 -1557.818703
78613    gdb_78614              CN1C2C3C(O)C2C13C       3.17701    1.461930    1.212010   2.1221   79.59 -0.2071  0.0765  0.2836  1090.0599  0.169549 -403.051561 -403.043008 -403.042064 -403.083972  33.719 -1865.404789 -1877.813152 -1889.075056 -1729.494498
78614    gdb_78615              CN1C2C3C1C2(C)N3C       3.13695    1.468340    1.209320   1.3702   83.68 -0.2054  0.0845  0.2900  1120.0928  0.180667 -383.148824 -383.139960 -383.139016 -383.181623  34.489 -1914.167259 -1927.269019 -1939.123919 -1771.762876
78615    gdb_78616            OC1C2C3C(O)C2(O)C13       3.08281    1.395930    1.140850   0.9193   68.04 -0.2475  0.0626  0.3100  1071.3799  0.134704 -458.875223 -458.867087 -458.866143 -458.907418  31.903 -1630.688813 -1640.692562 -1650.175478 -1514.495482
78616    gdb_78617           CC12C3C(C1O)C(=O)N23       2.90849    1.609400    1.244380   3.8406   68.83 -0.2438  0.0011  0.2449  1003.7449  0.123124 -437.842165 -437.834259 -437.833315 -437.874305  30.190 -1598.016302 -1607.275825 -1616.165745 -1488.421855
78617    gdb_78618             CC12C3C1C(=O)C3C2O       2.60581    1.666310    1.317890   3.3471   72.07 -0.2422 -0.0039  0.2384  1005.6862  0.135089 -421.801002 -421.793010 -421.792066 -421.833258  30.922 -1720.790320 -1730.885058 -1740.367974 -1604.891291
78618    gdb_78619             CC12C3N1C(C2O)C3=O       2.66490    1.695760    1.325030   3.4523   69.30 -0.2472 -0.0126  0.2346   984.5978  0.123294 -437.845363 -437.837432 -437.836488 -437.877580  30.084 -1600.023076 -1609.266911 -1618.156831 -1490.476947
78619    gdb_78620             CC1C2C3C(C2=O)C13C       2.55311    1.651960    1.301480   3.6738   79.27 -0.2321  0.0113  0.2434  1051.3144  0.158356 -385.872902 -385.864610 -385.863666 -385.905339  32.294 -1902.241450 -1913.925668 -1924.594576 -1773.341062
78620    gdb_78621             CC1C2C3C(C2=O)C13O       2.57758    1.676030    1.314960   2.6757   71.96 -0.2367  0.0059  0.2426  1000.9167  0.134784 -421.794910 -421.786975 -421.786031 -421.826991  31.068 -1716.967535 -1727.098041 -1736.580957 -1600.958692
78621    gdb_78622             CC1C2C3N(C2=O)C13C       2.52148    1.735850    1.366210   4.3418   75.29 -0.2441  0.0062  0.2503  1010.8005  0.146636 -401.920741 -401.912566 -401.911621 -401.953109  31.441 -1783.656682 -1794.525138 -1804.600422 -1661.090369
78622    gdb_78623             CC1C2N3C(C2=O)C13C       2.56577    1.688100    1.299510   3.4134   75.92 -0.2449 -0.0119  0.2330  1033.1389  0.146851 -401.920624 -401.912436 -401.911492 -401.953056  31.329 -1783.583263 -1794.443562 -1804.519474 -1661.057111
78623    gdb_78624             CC1N2C3C(C2=O)C13C       2.67120    1.702290    1.345670   4.4935   75.48 -0.2383  0.0049  0.2432  1010.8975  0.146705 -401.911330 -401.903183 -401.902239 -401.943646  31.397 -1777.751195 -1788.637221 -1798.713133 -1655.152251
78624    gdb_78625             CC1N2C3C(C2=O)C13O       2.69155    1.735990    1.361600   3.7636   68.49 -0.2386  0.0008  0.2394   959.1058  0.123213 -437.833800 -437.826048 -437.825104 -437.865704  30.093 -1592.767189 -1602.123348 -1611.013268 -1483.024650
78625    gdb_78626             CN1C2C3C(C2=O)C13C       2.75663    1.670480    1.342100   3.1248   75.94 -0.2109  0.0051  0.2160  1009.0710  0.146441 -401.902555 -401.894427 -401.893483 -401.934787  31.515 -1772.244803 -1783.142752 -1793.218664 -1649.593149
78626    gdb_78627             OC1C2C3C(C2=O)C13O       2.68190    1.687220    1.343590   2.8191   65.10 -0.2382  0.0054  0.2436   951.5165  0.111323 -457.721450 -457.713799 -457.712855 -457.753287  29.746 -1534.537491 -1543.068476 -1551.365400 -1431.490474
78627    gdb_78628             CC1C2C3C(C=O)C2C13       5.59709    0.934960    0.914180   3.3100   81.33 -0.2407 -0.0217  0.2191  1321.4121  0.158684 -385.823899 -385.815977 -385.815033 -385.856526  30.530 -1871.491627 -1883.408023 -1894.076931 -1742.710465
78628    gdb_78629             CC1C2C3C(C=O)C2N13       5.54834    0.973280    0.943240   3.7546   77.83 -0.2335 -0.0257  0.2077  1274.3300  0.146794 -401.856550 -401.848678 -401.847733 -401.889178  29.899 -1743.376252 -1754.434843 -1764.510127 -1620.973091
78629    gdb_78630             CC1C2C3C(C=O)N2C13       4.37752    1.152230    1.056810   2.3088   77.04 -0.2446 -0.0344  0.2102  1171.2011  0.146688 -401.853650 -401.845768 -401.844824 -401.886343  29.794 -1741.556476 -1752.608792 -1762.684704 -1619.194103
78630    gdb_78631               CC1C2C3C1C2N3C=O       4.86426    1.062080    0.991690   4.2074   78.55 -0.2311  0.0207  0.2518  1226.2347  0.147251 -401.877169 -401.869443 -401.868499 -401.909534  29.669 -1756.314860 -1767.465067 -1777.540979 -1633.746664
78631    gdb_78632             CN1C2C3C(C=O)C2C13       5.82360    0.957330    0.937420   2.6236   78.27 -0.2247 -0.0257  0.1990  1275.2417  0.146659 -401.850272 -401.842486 -401.841542 -401.882729  29.843 -1739.436750 -1750.549307 -1760.625219 -1616.926286
78632    gdb_78633               CN1C2C3C1C2N3C=O       5.92501    1.024640    1.012110   4.0458   75.15 -0.2339  0.0154  0.2493  1199.1148  0.135083 -417.901408 -417.893807 -417.892863 -417.933614  29.018 -1622.920879 -1633.260345 -1642.743261 -1506.630284
78633    gdb_78634             OC1C2C3C(C=O)C2C13       5.72436    0.944330    0.921480   3.8056   73.84 -0.2415 -0.0232  0.2183  1258.1134  0.135254 -421.749179 -421.741520 -421.740576 -421.781615  29.245 -1688.270921 -1698.574619 -1708.057535 -1572.484843
78634    gdb_78635             OC1C2C3C(C=O)N2C13       5.85973    0.967420    0.946790   3.7438   70.37 -0.2494 -0.0357  0.2137  1219.8550  0.123163 -437.776286 -437.768636 -437.767692 -437.808852  28.686 -1556.676637 -1566.096802 -1574.986722 -1447.349509
78635    gdb_78636               OC1C2C3C1C2N3C=O       4.96387    1.075230    1.002880   5.0462   71.09 -0.2326  0.0190  0.2516  1163.9921  0.123805 -437.801508 -437.794069 -437.793125 -437.833632  28.375 -1572.503669 -1582.056238 -1590.946158 -1462.899182
78636    gdb_78637               CC12CC=C3C1C2C3O       3.17212    1.528820    1.185290   1.9727   82.63 -0.2162 -0.0352  0.1810  1071.4467  0.158764 -385.792178 -385.784380 -385.783435 -385.823803  31.882 -1851.586414 -1863.580621 -1874.248901 -1722.176488
78637    gdb_78638             CC12CN=C3C(O)C1N23       3.36001    1.585350    1.341780   2.5337   73.19 -0.2506 -0.0495  0.2011   980.7133  0.136309 -417.914135 -417.906836 -417.905892 -417.945465  29.269 -1630.907186 -1641.436160 -1650.919076 -1514.066893
78638    gdb_78639               CC1C2C3C1=CCC23C       3.11918    1.525460    1.175880   0.9960   90.19 -0.2044 -0.0272  0.1772  1125.7400  0.182005 -349.863780 -349.855611 -349.854667 -349.895691  33.339 -2032.850546 -2046.389680 -2058.244580 -1890.505149
78639    gdb_78640               CC1C2C3C1=CCC23O       3.18563    1.542170    1.191680   0.6286   82.83 -0.2102 -0.0301  0.1801  1071.8475  0.158443 -385.787285 -385.779450 -385.778505 -385.818884  32.082 -1848.516012 -1860.487001 -1871.155282 -1719.089771
78640    gdb_78641               CC1N2C3C1=CCC23C       3.08003    1.604450    1.216870   0.7081   87.07 -0.2043 -0.0328  0.1714  1085.0230  0.170086 -365.902707 -365.894562 -365.893618 -365.934637  32.773 -1908.673418 -1921.338432 -1932.600336 -1772.717318
78641    gdb_78642               CN1C2C3C1=NCC23N       3.29139    1.609230    1.232850   3.0665   78.83 -0.2186 -0.0490  0.1696  1032.2003  0.146788 -397.975312 -397.967472 -397.966528 -398.006906  31.718 -1657.025366 -1668.103410 -1678.179322 -1533.613171
78642    gdb_78643               CN1C2C3C1=NCC23O       3.38074    1.593670    1.229440   4.0230   75.03 -0.2261 -0.0524  0.1738  1012.5137  0.133565 -417.851959 -417.844025 -417.843081 -417.883870  31.252 -1591.891187 -1602.021692 -1611.504608 -1475.415476
78643    gdb_78644               OC1C2C3C1=CCC23O       3.23843    1.546030    1.201010   2.2425   75.39 -0.2220 -0.0382  0.1839  1017.7866  0.135182 -421.715302 -421.707844 -421.706900 -421.746603  30.623 -1667.012799 -1677.442626 -1686.925542 -1550.514498
78644    gdb_78645           CC12C3C(O)C(N13)C2=O       2.51346    1.726680    1.380350   2.9481   69.10 -0.2449 -0.0111  0.2338   979.0666  0.123324 -437.845597 -437.837551 -437.836607 -437.878088  30.092 -1600.169913 -1609.341584 -1618.231504 -1490.795722
78645    gdb_78646             CC12C3C1C(C3O)C2=O       2.96144    1.505200    1.159000   3.5702   72.58 -0.2365  0.0051  0.2416  1064.6868  0.135018 -421.795893 -421.787854 -421.786910 -421.828215  30.942 -1717.584377 -1727.649621 -1737.132537 -1601.726763
78646    gdb_78647             CC1C2C3C1C(=O)C23C       2.93838    1.494970    1.151410   3.4114   79.96 -0.2309  0.0134  0.2443  1118.4984  0.158450 -385.872339 -385.863982 -385.863038 -385.904913  32.225 -1901.888163 -1913.531592 -1924.200500 -1773.073743
78647    gdb_78648             CC1C2C3C1C(=O)C23O       2.92501    1.519240    1.160440   3.6248   72.59 -0.2309  0.0059  0.2368  1069.8104  0.134739 -421.790412 -421.782390 -421.781446 -421.822593  31.078 -1714.145000 -1724.220912 -1733.703828 -1598.198907
78648    gdb_78649             CC1C2C3N1C(=N)C23O       2.97118    1.586450    1.201030   1.9778   74.17 -0.2397  0.0180  0.2577  1044.5855  0.135540 -417.933182 -417.925310 -417.924366 -417.965145  30.902 -1642.859350 -1653.028761 -1662.511677 -1526.416270
78649    gdb_78650             CC1C2C3N1C(=O)C23C       2.92861    1.568660    1.190340   4.2324   76.26 -0.2392  0.0053  0.2446  1079.1191  0.146775 -401.911393 -401.903170 -401.902225 -401.943909  31.338 -1777.790728 -1788.629063 -1798.704348 -1655.317286
78650    gdb_78651             CC1C2C3N1C(=O)C23O       2.96896    1.587730    1.202480   3.1751   69.04 -0.2446 -0.0012  0.2434  1027.8786  0.123213 -437.831524 -437.823737 -437.822793 -437.863547  30.044 -1591.338979 -1600.673175 -1609.563095 -1481.671113
78651    gdb_78652             CC1C2C3N1C3(C)C2=O       2.92104    1.556880    1.184230   2.3161   76.50 -0.2315 -0.0028  0.2287  1081.8530  0.146558 -401.911221 -401.902986 -401.902042 -401.943704  31.439 -1777.682796 -1788.513602 -1798.589514 -1655.188647
78652    gdb_78653             CC1C2N3C1C(=O)C23C       3.00199    1.520020    1.160140   2.9932   76.57 -0.2431 -0.0092  0.2338  1095.0019  0.146935 -401.919936 -401.911686 -401.910742 -401.952491  31.283 -1783.151537 -1793.972930 -1804.048842 -1660.702569
78653    gdb_78654             CN1C2C3C1C(=O)C23C       2.45985    1.744830    1.415470   2.7793   75.91 -0.2091  0.0061  0.2152  1004.7431  0.146494 -401.900633 -401.892390 -401.891446 -401.933131  31.452 -1771.038731 -1781.864516 -1791.940428 -1648.553994
78654    gdb_78655             CN1C2C3C1C(=O)C23O       2.50521    1.767190    1.447200   1.7830   68.85 -0.2145  0.0022  0.2167   951.7368  0.123062 -437.821445 -437.813685 -437.812741 -437.853353  30.107 -1585.014315 -1594.365455 -1603.255375 -1475.274287
78655    gdb_78656             OC1C2C3C1C(=O)C23O       2.95524    1.535980    1.168950   2.4876   65.53 -0.2367 -0.0007  0.2360  1015.7207  0.111115 -457.713133 -457.705340 -457.704396 -457.745163  29.890 -1529.318499 -1537.760378 -1546.057302 -1426.392590
78656    gdb_78657            CC12C3C(O)C(C1O)N23       2.50698    1.732880    1.401640   2.0037   70.85 -0.2539  0.0471  0.3010   992.0330  0.148072 -439.031540 -439.023589 -439.022645 -439.063494  31.487 -1716.508199 -1727.516589 -1737.592501 -1593.426074
78657    gdb_78658              CC12C3C1C(C3O)C2O       2.65387    1.551270    1.208670   2.3455   74.99 -0.2365  0.0736  0.3101  1079.8674  0.158586 -422.973341 -422.964917 -422.963973 -423.005707  33.241 -1828.591974 -1840.192733 -1850.861641 -1699.391008
78658    gdb_78659              CC1C2C(O)C3N2C13C       2.39229    1.681970    1.322050   2.2952   77.81 -0.2471  0.0549  0.3020  1062.6625  0.170445 -403.097580 -403.088765 -403.087821 -403.130653  33.768 -1894.282126 -1906.526082 -1917.787986 -1758.787245
78659    gdb_78660              CC1C2C3C(C2O)C13C       2.56393    1.538610    1.182930   1.9171   81.94 -0.2396  0.0828  0.3223  1133.5084  0.181995 -387.044257 -387.035554 -387.034610 -387.076858  34.567 -2009.425635 -2022.629052 -2034.483952 -1867.257196
78660    gdb_78661              CC1C2C3C(C2O)C13O       2.59271    1.553770    1.191880   1.0090   74.41 -0.2402  0.0714  0.3115  1083.8258  0.158422 -422.966342 -422.957970 -422.957026 -422.998619  33.373 -1824.200038 -1835.833428 -1846.502336 -1694.943225
78661    gdb_78662              CC1C2C3C(N2C)C13C       2.30450    1.695700    1.339570   0.8425   86.32 -0.1953  0.0866  0.2819  1101.6221  0.193263 -367.144630 -367.135542 -367.134598 -367.177860  35.232 -2060.139657 -2073.990036 -2086.437932 -1911.628357
78662    gdb_78663              CC1C2C3C1C(C)C23C       2.54007    1.522410    1.173460   0.2730   89.67 -0.2375  0.0969  0.3344  1188.5418  0.205313 -351.119996 -351.110965 -351.110020 -351.152873  35.862 -2193.285772 -2208.061099 -2221.101363 -2038.175587
78663    gdb_78664              CC1C2C3C1C(C)C23O       2.56701    1.537960    1.182560   1.1584   81.98 -0.2367  0.0772  0.3139  1138.4492  0.181753 -387.041921 -387.033212 -387.032268 -387.074489  34.683 -2007.959774 -2021.159426 -2033.014326 -1865.770627
78664    gdb_78665              CC1C2C3C1C(O)C23C       2.62710    1.535530    1.198700   1.2497   82.65 -0.2395  0.0796  0.3191  1134.6273  0.181948 -387.049474 -387.040723 -387.039779 -387.082110  34.542 -2012.699349 -2025.872646 -2037.727546 -1870.552873
78665    gdb_78666              CC1C2C3C1C(O)C23O       2.65572    1.552630    1.208160   1.2212   74.93 -0.2409  0.0750  0.3159  1084.3411  0.158389 -422.971208 -422.962812 -422.961868 -423.003472  33.344 -1827.253497 -1838.871826 -1849.540734 -1697.988526
78666    gdb_78667              CC1C2C3N1C(C)C23C       2.59096    1.573670    1.199280   1.6744   86.11 -0.2164  0.0915  0.3080  1152.6329  0.193592 -367.151175 -367.142266 -367.141322 -367.183952  35.126 -2064.246704 -2078.209407 -2090.657303 -1915.451142
78667    gdb_78668              CC1C2C3N1C(C)C23O       2.60722    1.593130    1.207800   2.1456   78.62 -0.2159  0.0708  0.2867  1102.8945  0.169994 -403.072472 -403.063889 -403.062944 -403.104947  33.933 -1878.526630 -1890.916168 -1902.177444 -1742.656499
78668    gdb_78669              CC1C2C3N1C3(C)C2C       2.53750    1.579380    1.209460   1.5604   86.00 -0.2296  0.0891  0.3187  1151.8681  0.193577 -367.162676 -367.153748 -367.152804 -367.195508  35.067 -2071.463685 -2085.414465 -2097.862361 -1922.702636
78669    gdb_78670              CC1C2C3N1C3(C)C2O       2.61999    1.596770    1.238460   2.6751   79.02 -0.2317  0.0707  0.3024  1096.9474  0.170170 -403.091534 -403.082899 -403.081954 -403.124102  33.735 -1890.488207 -1902.845114 -1914.106390 -1754.676434
78670    gdb_78671              CC1C2N3C1C(C)C23C       2.56754    1.555750    1.178720   1.7043   85.66 -0.2342  0.0866  0.3207  1166.0353  0.193960 -367.172349 -367.163407 -367.162463 -367.205245  34.903 -2077.533579 -2091.475574 -2103.923470 -1928.812691
78671    gdb_78672              CC1C2N3C1C(O)C23C       2.65326    1.566560    1.201900   1.5247   78.80 -0.2406  0.0653  0.3059  1113.3739  0.170455 -403.099692 -403.090998 -403.090054 -403.132397  33.658 -1895.607425 -1907.927309 -1919.189213 -1759.881621
78672    gdb_78673              CN1C2C3C1C(O)C23C       2.40163    1.731930    1.396580   1.4223   79.19 -0.1956  0.0728  0.2684  1038.2976  0.169957 -403.077356 -403.068642 -403.067698 -403.110020  33.887 -1881.591384 -1893.898718 -1905.160622 -1745.839852
78673    gdb_78674              CN1C2C3C1C(O)C23O       2.43264    1.756540    1.404220   1.2890   71.35 -0.1936  0.0682  0.2617   989.7731  0.146480 -438.998068 -438.989733 -438.988789 -439.030313  32.657 -1695.504218 -1706.271645 -1716.347557 -1572.604697
78674    gdb_78675              OC1C2C3C1C(O)C23O       2.68376    1.571530    1.218090   2.4153   67.69 -0.2389  0.0710  0.3099  1030.6028  0.134836 -458.893255 -458.885092 -458.884148 -458.925350  32.163 -1642.004055 -1651.990861 -1661.473777 -1525.747973
78675    gdb_78676             CC12C3C(O)C1C3C2=O       3.32460    1.476160    1.173010   3.8059   73.24 -0.2364  0.0116  0.2480  1040.1267  0.134972 -421.773806 -421.765829 -421.764884 -421.806032  30.659 -1703.724586 -1713.828735 -1723.311024 -1587.806730
78676    gdb_78677             CC1C2C3C1C2(C)C3=O       3.13792    1.406330    1.109980   3.3295   80.55 -0.2346  0.0119  0.2466  1137.7050  0.158456 -385.847400 -385.839138 -385.838193 -385.879910  31.907 -1886.238716 -1897.941759 -1908.610039 -1757.384135
78677    gdb_78678             CC1C2C3C1C2(O)C3=O       3.25684    1.409350    1.121690   2.4980   73.15 -0.2372  0.0034  0.2406  1091.0129  0.134827 -421.771756 -421.763743 -421.762798 -421.804077  30.760 -1702.438192 -1712.519752 -1722.002040 -1586.579950
78678    gdb_78679             CC1C2C3N1C2(C)C3=O       3.18599    1.452800    1.143100   3.5244   77.47 -0.2445 -0.0101  0.2344  1099.8727  0.146302 -401.875081 -401.866854 -401.865910 -401.907572  31.408 -1755.004621 -1765.840446 -1775.916358 -1632.515492
78679    gdb_78680             CN1C2C3C1C2(C)C3=O       3.28585    1.482730    1.167370   2.8261   76.79 -0.2135  0.0051  0.2186  1071.0888  0.145867 -401.868074 -401.859627 -401.858683 -401.901395  31.567 -1750.607665 -1761.305439 -1771.381351 -1628.639369
78680    gdb_78681             CN1C2C3C1C2(O)C3=O       3.43870    1.514170    1.199140   1.3101   69.48 -0.2183 -0.0061  0.2122  1014.1006  0.122438 -437.795293 -437.787280 -437.786336 -437.827674  30.276 -1568.603700 -1577.796079 -1586.685999 -1459.160483
78681    gdb_78682             OC1C2C3C1C2(O)C3=O       3.30490    1.429740    1.135830   3.1339   66.01 -0.2412  0.0030  0.2442  1031.7077  0.111192 -457.697669 -457.689840 -457.688896 -457.729930  29.593 -1519.614700 -1528.033988 -1536.330912 -1416.833746
78682    gdb_78683            CC1(C)C2C3C(O)C2C13       3.91012    1.177480    1.079350   1.6679   82.48 -0.2505  0.0719  0.3224  1203.8824  0.181525 -387.017604 -387.009091 -387.008146 -387.049968  34.265 -1992.700638 -2006.023281 -2017.877554 -1850.383479
78683    gdb_78684            CC1(C)C2C3C(O)C2N13       3.87184    1.239240    1.143860   2.2506   79.08 -0.2348  0.0778  0.3126  1147.7950  0.170069 -403.053889 -403.045583 -403.044639 -403.086149  33.251 -1866.865630 -1879.428988 -1890.690892 -1730.860585
78684    gdb_78685            CC1(O)C2C3C(O)C2C13       4.06878    1.183740    1.093180   2.3021   75.33 -0.2500  0.0696  0.3196  1152.5003  0.157941 -422.947534 -422.939284 -422.938339 -422.979671  33.078 -1812.397849 -1824.107795 -1834.776075 -1683.053184
78685    gdb_78686              CC1C2C3C1C2C3(C)C       3.82652    1.174900    1.078360   0.0089   90.39 -0.2771  0.0888  0.3659  1260.5781  0.204789 -351.091595 -351.082754 -351.081810 -351.124242  35.579 -2175.463889 -2190.358443 -2203.399335 -2020.209377
78686    gdb_78687              CC1C2C3C1C2C3(C)O       3.99370    1.178700    1.088830   1.3228   83.11 -0.2510  0.0765  0.3275  1210.5904  0.181241 -387.021308 -387.012741 -387.011797 -387.053713  34.380 -1995.024931 -2008.313689 -2020.168589 -1852.733500
78687    gdb_78688              CC1C2C3C1N2C3(C)C       3.95885    1.206950    1.103510   1.5694   86.86 -0.2235  0.0804  0.3039  1222.8185  0.193057 -367.126315 -367.117517 -367.116573 -367.159008  34.911 -2048.646830 -2062.679186 -2075.127082 -1899.798558
78688    gdb_78689              CC1C2C3N1C2C3(C)C       3.86703    1.217490    1.109510   1.5171   87.07 -0.2239  0.0842  0.3082  1219.3130  0.193099 -367.126235 -367.117498 -367.116553 -367.158785  34.848 -2048.596629 -2062.667264 -2075.114532 -1899.658623
78689    gdb_78690              CC1C2C3N1C2C3(C)O       4.06423    1.218820    1.120350   2.1968   79.43 -0.2366  0.0800  0.3167  1168.5820  0.170009 -403.057817 -403.049539 -403.048595 -403.090003  33.204 -1869.330486 -1881.911414 -1893.173318 -1733.279004
78690    gdb_78691              CN1C2C3C1C2C3(C)C       3.91788    1.212130    1.109190   1.1842   86.79 -0.2081  0.0803  0.2884  1215.0412  0.192737 -367.118227 -367.109515 -367.108570 -367.150731  34.900 -2043.571537 -2057.657859 -2070.105128 -1894.604666
78691    gdb_78692              CN1C2C3C1C2C3(C)O       4.07656    1.217740    1.123230   1.4828   79.55 -0.2094  0.0715  0.2809  1164.4049  0.169212 -403.047478 -403.039048 -403.038104 -403.079737  33.685 -1862.842670 -1875.328217 -1886.590121 -1726.836997
78692    gdb_78693              CC1C2C3C1C2C31CC1       5.07406    1.081960    1.072810   0.2186   88.36 -0.2541  0.0966  0.3507  1237.7616  0.182743 -349.862299 -349.854536 -349.853592 -349.894138  31.823 -2031.921205 -2045.715108 -2057.570008 -1889.530628
78693    gdb_78694              CC1C2C3C1C2C31CO1       5.31565    1.088090    1.083250   1.9137   80.52 -0.2538  0.0938  0.3476  1188.0846  0.159059 -385.789620 -385.782162 -385.781218 -385.821261  30.054 -1849.981246 -1862.188806 -1872.857714 -1720.581360
78694    gdb_78695              CC1C2C3C1N2C31CC1       5.31966    1.115450    1.100570   1.6727   84.76 -0.2320  0.0809  0.3129  1196.6256  0.170888 -365.897142 -365.889464 -365.888520 -365.928892  31.157 -1905.181330 -1918.139391 -1929.401295 -1769.112278
78695    gdb_78696              CC1C2C3N1C2C31CC1       5.17597    1.113310    1.099210   1.5647   85.10 -0.2223  0.0878  0.3102  1199.9737  0.171008 -365.894369 -365.886693 -365.885749 -365.926138  31.121 -1903.441247 -1916.400563 -1927.662467 -1767.384119
78696    gdb_78697              CC1C2C3N1C2C31CN1       5.29225    1.118150    1.106870   2.6680   81.32 -0.2255  0.0800  0.3055  1172.0269  0.159827 -381.935807 -381.928312 -381.927368 -381.967437  30.182 -1780.839794 -1793.023509 -1803.692417 -1651.072815
78697    gdb_78698              CC1C2C3N1C2C31CO1       5.42537    1.119260    1.108660   3.2690   77.34 -0.2322  0.0743  0.3065  1151.9843  0.147100 -401.818561 -401.811169 -401.810225 -401.850151  29.417 -1719.537812 -1730.897608 -1740.973520 -1596.483297
78698    gdb_78699              CN1C2C3C1C2C31CC1       5.25631    1.111350    1.101510   1.0339   84.75 -0.2101  0.0916  0.3017  1193.5289  0.170745 -365.888557 -365.880944 -365.880000 -365.920222  31.114 -1899.794165 -1912.793014 -1924.054918 -1763.671775
78699    gdb_78700              CN1C2C3C1C2C31CN1       5.40643    1.115690    1.108030   0.8324   80.91 -0.2129  0.0824  0.2953  1165.8847  0.159661 -381.930914 -381.923485 -381.922540 -381.962440  30.160 -1777.769393 -1789.994523 -1800.662803 -1647.937153
78700    gdb_78701              CN1C2C3C1C2C31CO1       5.51439    1.118280    1.113080   1.7607   76.91 -0.2175  0.0870  0.3046  1143.8538  0.147031 -401.814884 -401.807582 -401.806637 -401.846336  29.360 -1717.230462 -1728.646733 -1738.722017 -1594.089351
78701    gdb_78702              OC1C2C3C1C2C31CC1       5.22474    1.084210    1.073350   1.4481   80.36 -0.2478  0.0705  0.3183  1180.4816  0.159456 -385.788199 -385.780758 -385.779814 -385.819754  30.524 -1849.089555 -1861.307783 -1871.976691 -1719.635704
78702    gdb_78703              OC1C2C3C1C2C31CN1       5.30971    1.099730    1.090840   2.0268   77.00 -0.2356  0.0751  0.3108  1147.0326  0.148262 -401.831039 -401.823742 -401.822798 -401.862513  29.568 -1727.367870 -1738.787278 -1748.863190 -1604.240564
78703    gdb_78704              OC1C2C3C1C2C31CO1       5.44361    1.101390    1.093560   2.9716   73.08 -0.2556  0.0749  0.3305  1126.1338  0.135622 -421.715355 -421.708177 -421.707233 -421.746767  28.770 -1667.046057 -1677.651587 -1687.134503 -1550.617410
78704    gdb_78705              OC1C2C3C1N2C31CC1       5.44654    1.127340    1.110310   1.3859   77.23 -0.2362  0.0624  0.2986  1135.6926  0.147405 -401.820651 -401.813248 -401.812304 -401.852175  29.906 -1720.849306 -1732.202199 -1742.278111 -1597.753376
78705    gdb_78706             CC12C=CC3C(O)C1N23       2.98216    1.643150    1.455850   1.4711   75.63 -0.2123  0.0051  0.2174   974.4402  0.148240 -401.907329 -401.899715 -401.898771 -401.938886  30.604 -1775.240531 -1786.461020 -1796.536932 -1652.165309
78706    gdb_78707               CC12C=CC3C1C2C3O       3.06338    1.603200    1.241680   0.9801   79.69 -0.2166  0.0151  0.2317  1044.9346  0.159742 -385.858039 -385.850364 -385.849420 -385.889547  31.473 -1892.914784 -1904.986175 -1915.655083 -1763.431439
78707    gdb_78708               CC1C2C3C1C=CC23C       3.03579    1.578560    1.230530   0.3556   87.10 -0.2148  0.0206  0.2355  1098.6286  0.183296 -349.935563 -349.927638 -349.926694 -349.967259  32.675 -2077.895025 -2091.587271 -2103.442171 -1935.414714
78708    gdb_78709               CC1C2C3C1C=CC23O       3.08934    1.592040    1.241170   1.4347   79.34 -0.2185  0.0166  0.2351  1047.3544  0.159625 -385.856834 -385.849220 -385.848276 -385.888225  31.542 -1892.158636 -1904.268304 -1914.937212 -1762.601872
78709    gdb_78710               CC1C2N3C1C=CC23C       3.12905    1.606690    1.247370   1.6074   83.08 -0.2088  0.0064  0.2152  1071.9434  0.171706 -365.982073 -365.974228 -365.973284 -366.013772  31.829 -1958.476297 -1971.329564 -1982.591468 -1822.375242
78710    gdb_78711               CN1C2C3C1C=CC23C       2.89705    1.656030    1.485910   0.6357   84.11 -0.1996  0.0108  0.2104  1004.3062  0.171230 -365.969148 -365.961270 -365.960326 -366.000833  32.064 -1950.365743 -1963.198302 -1974.460206 -1814.255903
78711    gdb_78712               OC1C2C3C1C=CC23O       3.11836    1.616800    1.252460   1.8738   72.05 -0.2207  0.0110  0.2317   993.9299  0.136089 -421.779156 -421.771806 -421.770862 -421.810344  30.310 -1707.081759 -1717.579357 -1727.062273 -1590.512549
78712    gdb_78713               CC1C2C3C1CC23C#C       4.37771    1.156260    1.042220   0.9962   88.02 -0.2301  0.0424  0.2725  1198.6841  0.158838 -348.677283 -348.669267 -348.668323 -348.709344  32.327 -1916.164620 -1928.022658 -1938.691566 -1787.284311
78713    gdb_78714               CC1C2C3C1CC23C#N       4.36911    1.162560    1.046790   4.6441   81.84 -0.2676  0.0216  0.2891  1169.1909  0.148812 -364.784993 -364.777376 -364.776432 -364.816871  30.054 -1835.149443 -1846.368676 -1856.444588 -1712.531674
78714    gdb_78715               CC1C2C3C1NC23C#N       4.59064    1.168740    1.062970   4.6597   78.17 -0.2382  0.0060  0.2442  1142.0519  0.137204 -380.812650 -380.805142 -380.804198 -380.844456  29.430 -1703.900288 -1714.298740 -1723.781656 -1587.614713
78715    gdb_78716               CC1C2C3C1OC23C#C       4.76623    1.167730    1.071090   2.0457   80.43 -0.2267  0.0165  0.2433  1149.2783  0.134412 -384.587843 -384.580044 -384.579100 -384.619792  30.922 -1723.706982 -1733.923456 -1743.406372 -1607.871331
78716    gdb_78717               CC1C2C3C1OC23C#N       4.75779    1.173690    1.075550   5.0629   74.35 -0.2543 -0.0066  0.2477  1120.8639  0.124188 -400.691749 -400.684321 -400.683377 -400.723525  28.781 -1640.304761 -1649.864861 -1658.754781 -1530.737924
78717    gdb_78718               CC1C2C3N1CC23C#C       4.66948    1.159510    1.052150   1.1021   84.51 -0.2255  0.0338  0.2592  1172.5940  0.147103 -364.706621 -364.698722 -364.697777 -364.738618  31.507 -1785.970308 -1797.012584 -1807.087868 -1663.427213
78718    gdb_78719               CC1C2C3N1CC23C#N       4.65377    1.165840    1.056500   3.5214   78.47 -0.2494  0.0120  0.2614  1143.3926  0.136987 -380.813047 -380.805535 -380.804591 -380.844863  29.290 -1704.149409 -1714.545351 -1724.028267 -1587.870109
78719    gdb_78720             CC1C2CC3(C#C)C2N13       3.46687    1.290980    1.215790   1.9947   83.71 -0.2341  0.0340  0.2680  1101.1599  0.147133 -364.714746 -364.706862 -364.705918 -364.746796  31.443 -1791.068818 -1802.120507 -1812.196419 -1668.558981
78720    gdb_78721             CC1C2CC3(C#N)C2N13       3.46275    1.299760    1.224250   5.3499   77.66 -0.2625  0.0123  0.2748  1072.5385  0.136970 -380.820616 -380.813109 -380.812165 -380.852484  29.272 -1708.899025 -1719.298104 -1728.781020 -1592.652355
78721    gdb_78722               CC1C2N3C1CC23C#C       4.54622    1.174960    1.054540   1.8637   84.01 -0.2388  0.0234  0.2622  1171.5716  0.147350 -364.724694 -364.716790 -364.715846 -364.756719  31.337 -1797.311278 -1808.350416 -1818.426328 -1674.785753
78722    gdb_78723               CC1C2N3C1CC23C#N       4.53827    1.180540    1.058240   4.9976   77.91 -0.2675  0.0011  0.2687  1143.3898  0.137156 -380.829846 -380.822310 -380.821366 -380.861698  29.192 -1714.690933 -1725.071814 -1734.554730 -1598.434223
78723    gdb_78724               CN1C2C3C1CC23C#C       3.65376    1.255420    1.200410   0.6030   84.95 -0.2053  0.0396  0.2450  1105.9331  0.146965 -364.708086 -364.700175 -364.699231 -364.740133  31.603 -1786.889608 -1797.924354 -1808.000266 -1664.377889
78724    gdb_78725               CN1C2C3C1CC23C#N       3.64945    1.261750    1.207100   4.2128   78.93 -0.2286  0.0192  0.2477  1077.8283  0.136919 -380.815678 -380.808162 -380.807218 -380.847545  29.340 -1705.800385 -1716.193817 -1725.676733 -1589.553088
78725    gdb_78726               OC1C2C3C1CC23C#C       4.45856    1.160550    1.047030   1.2934   79.99 -0.2383  0.0350  0.2733  1143.6180  0.135376 -384.600411 -384.592692 -384.591748 -384.632242  31.060 -1731.593515 -1741.860190 -1751.343106 -1615.683818
78726    gdb_78727               OC1C2C3C1CC23C#N       4.44814    1.173800    1.054170   5.0043   74.27 -0.2674  0.0190  0.2864  1113.1021  0.125211 -400.706417 -400.699050 -400.698106 -400.738100  28.841 -1649.509063 -1659.107441 -1667.997361 -1539.883868
78727    gdb_78728               OC1C2C3C1NC23C#N       4.67510    1.180940    1.071060   4.6863   70.57 -0.2425  0.0024  0.2450  1085.6421  0.113647 -416.733893 -416.726650 -416.725706 -416.765486  28.192 -1518.146329 -1526.933337 -1535.230261 -1414.842032
78728    gdb_78729               OC1C2C3C1OC23C#C       4.85127    1.179450    1.078690   1.0878   72.70 -0.2298  0.0126  0.2424  1093.0795  0.110909 -420.508884 -420.501361 -420.500417 -420.540614  29.641 -1537.826266 -1546.438200 -1554.735124 -1434.968128
78729    gdb_78730               OC1C2C3C1OC23C#N       4.84428    1.186010    1.083660   4.7998   66.77 -0.2556 -0.0109  0.2447  1064.6235  0.100645 -436.612174 -436.605018 -436.604074 -436.643730  27.517 -1454.037499 -1461.990548 -1469.694476 -1357.447549
78730    gdb_78731               OC1C2N3C1CC23C#C       4.63874    1.180400    1.060000   1.2346   76.04 -0.2479  0.0159  0.2638  1116.3647  0.123959 -400.647248 -400.639696 -400.638752 -400.678987  29.975 -1612.379983 -1621.862271 -1630.752191 -1502.789929
78731    gdb_78732               OC1C2N3C1CC23C#N       4.63044    1.185300    1.063340   3.4761   70.16 -0.2741 -0.0068  0.2673  1088.8927  0.113675 -416.751354 -416.744156 -416.743212 -416.782929  27.886 -1529.103264 -1537.918510 -1546.215434 -1425.787672
78732    gdb_78733               CC1C2C3C1CC23C=O       4.54378    1.109980    1.021610   3.5064   81.86 -0.2424 -0.0160  0.2264  1208.2211  0.159173 -385.857463 -385.849525 -385.848581 -385.889800  30.925 -1892.553339 -1904.459695 -1915.128603 -1763.590199
78733    gdb_78734               CC1C2C3C1OC23C=O       4.81110    1.133450    1.057560   4.7160   74.74 -0.2438 -0.0262  0.2176  1155.5716  0.134614 -421.766762 -421.759032 -421.758087 -421.798979  29.621 -1699.304412 -1709.563557 -1719.045845 -1583.380910
78734    gdb_78735               CC1C2C3N1CC23C=O       4.77351    1.118660    1.033260   3.0392   78.36 -0.2361 -0.0251  0.2110  1180.9758  0.147368 -401.885081 -401.877243 -401.876298 -401.917370  30.174 -1761.279711 -1772.359637 -1782.434922 -1638.663825
78735    gdb_78736             CC1C2CC3(C=O)C2N13       3.35531    1.264760    1.221920   3.4713   77.24 -0.2487 -0.0274  0.2213  1098.3658  0.147332 -401.895793 -401.887916 -401.886972 -401.928230  30.204 -1768.001587 -1779.057041 -1789.132953 -1645.478573
78736    gdb_78737               CC1C2N3C1CC23C=O       4.72484    1.125660    1.032680   3.3535   77.59 -0.2488 -0.0308  0.2180  1182.2077  0.147540 -401.904060 -401.896179 -401.895235 -401.936431  30.096 -1773.189204 -1784.242148 -1794.318060 -1650.624774
78737    gdb_78738               CN1C2C3C1CC23C=O       3.39658    1.256660    1.208160   2.8894   79.18 -0.2210 -0.0163  0.2047  1099.0407  0.147224 -401.887636 -401.879774 -401.878830 -401.920009  30.269 -1762.882997 -1773.947863 -1784.023775 -1640.319821
78738    gdb_78739               OC1C2C3C1CC23C=O       4.62958    1.113620    1.025640   2.6884   74.01 -0.2486 -0.0236  0.2250  1151.7795  0.135690 -421.780200 -421.772559 -421.771615 -421.812293  29.683 -1707.736878 -1718.051871 -1727.534787 -1591.735564
78739    gdb_78740               OC1C2C3C1NC23C=O       4.88536    1.135010    1.047460   3.3263   70.79 -0.2296 -0.0261  0.2035  1118.8583  0.124055 -437.809361 -437.801817 -437.800873 -437.841376  29.057 -1577.431497 -1586.918178 -1595.808098 -1467.758611
78740    gdb_78741               OC1C2C3C1OC23C=O       4.91744    1.143860    1.063830   3.8924   67.08 -0.2449 -0.0295  0.2154  1098.0127  0.111109 -457.687682 -457.680229 -457.679285 -457.719665  28.351 -1513.347768 -1522.002999 -1530.299923 -1410.392366
78741    gdb_78742               OC1C2N3C1CC23C=O       4.82582    1.130170    1.036900   1.6829   69.79 -0.2551 -0.0385  0.2166  1125.7977  0.124078 -437.826281 -437.818734 -437.817790 -437.858384  28.791 -1588.048949 -1597.533748 -1606.423668 -1478.431284
78742    gdb_78743              CC12CCC3C(O)C1N23       2.74138    1.629300    1.452470   1.5749   77.66 -0.2334  0.0625  0.2958  1012.3219  0.172473 -403.125902 -403.117951 -403.117006 -403.157803  31.905 -1912.054436 -1924.840559 -1936.101836 -1775.824115
78743    gdb_78744                CC12CCC3C1C2C3O       2.80020    1.553530    1.204160   1.8006   81.42 -0.2421  0.0894  0.3315  1102.7141  0.183962 -387.075815 -387.067797 -387.066853 -387.107737  32.754 -2029.228564 -2042.861825 -2054.716725 -1886.634046
78744    gdb_78745                CC12COC3C1C2C3O       2.92279    1.592190    1.226580   0.6081   74.35 -0.2294  0.0772  0.3066  1053.5407  0.159848 -422.993932 -422.986099 -422.985154 -423.025757  31.268 -1841.513012 -1853.484628 -1864.152909 -1711.972564
78745    gdb_78746                CC12OCC3C1C2C3O       3.03168    1.571310    1.241040   1.3554   74.69 -0.2270  0.0761  0.3031  1047.8268  0.159579 -422.994847 -422.987037 -422.986093 -423.026636  31.332 -1842.087182 -1854.073232 -1864.742140 -1712.524144
78746    gdb_78747                CC1C2C3C1CCC23C       2.77254    1.542820    1.199370   0.1536   89.01 -0.2449  0.0974  0.3424  1154.4058  0.207432 -351.151840 -351.143559 -351.142615 -351.183933  33.962 -2213.268169 -2228.514127 -2241.555019 -2057.666017
78747    gdb_78748                CC1C2C3C1CCC23O       2.82037    1.553810    1.207900   1.2150   81.38 -0.2435  0.0774  0.3210  1103.8494  0.183779 -387.073554 -387.065558 -387.064614 -387.105387  32.853 -2027.809766 -2041.456832 -2053.311732 -1885.159400
78748    gdb_78749                CC1C2C3C1COC23C       3.00273    1.550250    1.233740   1.4136   81.93 -0.2215  0.0985  0.3200  1100.7587  0.183195 -387.072441 -387.064400 -387.063455 -387.104395  32.494 -2027.111349 -2040.730177 -2052.584449 -1884.536911
78749    gdb_78750                CC1C2C3C1OCC23C       2.89580    1.569430    1.219150   1.6497   81.67 -0.2329  0.0936  0.3264  1106.3297  0.183425 -387.071462 -387.063382 -387.062438 -387.103474  32.461 -2026.497017 -2040.091372 -2051.946272 -1883.958976
78750    gdb_78751                CC1C2C3C1OCC23O       2.93098    1.591120    1.232840   1.0559   74.18 -0.2343  0.0676  0.3019  1053.4275  0.159755 -422.991518 -422.983791 -422.982846 -423.023170  31.291 -1839.998205 -1852.036338 -1862.704618 -1710.349198
78751    gdb_78752              CC1C2OCC3(C)C2N13       2.70023    1.662900    1.482970   0.5577   77.80 -0.2257  0.0849  0.3106  1011.1487  0.171538 -403.109633 -403.101576 -403.100631 -403.141752  31.808 -1901.845492 -1914.565100 -1925.826376 -1765.751968
78752    gdb_78753                CN1C2C3C1CCC23C       2.83757    1.602210    1.250160   0.9696   86.07 -0.1959  0.0974  0.2933  1108.9991  0.195395 -367.178268 -367.170099 -367.169155 -367.210274  33.256 -2081.247805 -2095.674865 -2108.122761 -1931.968434
78753    gdb_78754                CN1C2C3C1COC23C       3.07498    1.610410    1.277950   2.1163   79.00 -0.2013  0.0888  0.2901  1058.8033  0.171167 -403.095034 -403.087141 -403.086197 -403.126835  31.736 -1892.684488 -1905.507007 -1916.768911 -1756.391416
78754    gdb_78755                OC1C2C3C1CCC23O       2.85101    1.563580    1.212410   0.8872   73.93 -0.2426  0.0716  0.3142  1052.5029  0.160342 -422.997570 -422.989850 -422.988906 -423.029221  31.611 -1843.795890 -1855.838415 -1866.507323 -1714.146255
78755    gdb_78756                OC1C2C3C1OCC23O       2.97019    1.606250    1.236020   1.4218   66.93 -0.2334  0.0600  0.2934  1003.1768  0.136110 -458.913432 -458.905887 -458.904943 -458.944987  30.166 -1654.665304 -1665.039911 -1674.522827 -1538.070367
78756    gdb_78757            CC12CC3(C)C(O)C1N23       2.53811    1.589380    1.275580   1.8218   78.53 -0.2461  0.0662  0.3123  1088.9431  0.170071 -403.107530 -403.098804 -403.097860 -403.140161  34.158 -1900.525841 -1912.825645 -1924.087549 -1764.753601
78757    gdb_78758              CC12CC3(C)C1C2C3O       2.90379    1.474550    1.164810   1.7690   82.64 -0.2393  0.0789  0.3182  1138.1152  0.181559 -387.050288 -387.041532 -387.040588 -387.082789  34.987 -2013.210142 -2026.380301 -2038.235201 -1870.978952
78758    gdb_78759            CC12CC3(O)C(C13)C2O       2.55271    1.559920    1.265940   0.9060   74.76 -0.2492  0.0691  0.3182  1063.9622  0.157948 -422.975963 -422.967453 -422.966509 -423.008293  33.911 -1830.237303 -1841.784096 -1852.453004 -1701.013747
78759    gdb_78760              CC12CC3(O)C1C2C3O       2.98601    1.486640    1.176860   3.0190   75.23 -0.2423  0.0668  0.3091  1089.1533  0.157949 -422.974250 -422.965745 -422.964801 -423.006537  33.842 -1829.162380 -1840.712310 -1851.381218 -1699.911841
78760    gdb_78761              CC12OC3(C)C1C2C3O       2.92807    1.557840    1.206070   0.5409   75.28 -0.2211  0.0682  0.2893  1080.6570  0.157078 -422.968821 -422.960190 -422.959246 -423.001307  33.793 -1825.755633 -1837.226498 -1847.895406 -1696.629969
78761    gdb_78762              CC1C2C3C2(C)CC13C       2.46352    1.529010    1.241140   0.2286   89.90 -0.2354  0.0917  0.3271  1169.3223  0.204816 -351.124598 -351.115452 -351.114508 -351.157536  36.393 -2196.173568 -2210.876732 -2223.917624 -2041.101662
78762    gdb_78763              CC1C2C3C2(C)CC13O       2.48614    1.550150    1.255570   1.1320   82.37 -0.2322  0.0740  0.3062  1119.3807  0.181037 -387.049601 -387.040594 -387.039650 -387.082539  35.365 -2012.779043 -2025.791697 -2037.646597 -1870.822075
78763    gdb_78764              CC1C2C3C2(C)OC13C       2.48108    1.625910    1.325680   1.4480   82.44 -0.2223  0.0896  0.3119  1098.8465  0.180501 -387.048550 -387.039609 -387.038665 -387.081353  35.095 -2012.119531 -2025.173601 -2037.028501 -1870.077849
78764    gdb_78765              CC1C2C3C2(O)CC13C       2.48320    1.550320    1.252550   1.1908   82.14 -0.2384  0.0824  0.3208  1114.3173  0.181274 -387.046138 -387.037337 -387.036393 -387.078724  35.207 -2010.605979 -2023.747900 -2035.602800 -1868.428128
78765    gdb_78766              CC1C2C3C2(O)CC13O       2.51009    1.569750    1.266510   2.3262   74.72 -0.2392  0.0699  0.3091  1065.3161  0.157432 -422.970680 -422.962001 -422.961057 -423.003306  34.200 -1826.922172 -1838.362917 -1849.031825 -1697.884359
78766    gdb_78767              CC1C2N3C2(C)CC13C       2.48416    1.573840    1.260500   1.6307   85.96 -0.2340  0.0843  0.3184  1140.2899  0.193421 -367.179761 -367.170715 -367.169771 -367.212684  35.466 -2082.184676 -2096.061410 -2108.509306 -1933.480731
78767    gdb_78768              CC1N2C3C2(C)CC13C       2.47897    1.583340    1.272280   1.6174   86.10 -0.2260  0.0865  0.3125  1134.3956  0.193200 -367.167202 -367.158173 -367.157229 -367.200079  35.539 -2074.303791 -2088.191192 -2100.639088 -1925.570980
78768    gdb_78769              CC1N2C3C2(C)CC13O       2.54855    1.590050    1.289480   2.2445   78.76 -0.2299  0.0683  0.2983  1082.5162  0.169724 -403.093442 -403.084757 -403.083813 -403.125980  34.285 -1891.685494 -1904.011026 -1915.272930 -1755.854896
78769    gdb_78770              CN1C2C3C2(C)CC13C       2.63174    1.548480    1.282920   0.7738   86.71 -0.1993  0.0916  0.2909  1125.9644  0.192935 -367.156853 -367.147847 -367.146903 -367.189647  35.610 -2067.809700 -2081.711534 -2094.159430 -1919.024806
78770    gdb_78771              OC1C2C3C2(O)CC13O       2.63027    1.580490    1.292880   0.7598   67.69 -0.2418  0.0715  0.3133  1009.2036  0.134606 -458.901777 -458.893704 -458.892760 -458.933632  32.500 -1647.351687 -1657.394969 -1666.877885 -1530.945002
78771    gdb_78772            CC1(C)C2C3C(C2O)N13       3.18744    1.416990    1.295160   1.2100   77.58 -0.2308  0.0677  0.2985  1070.8610  0.170111 -403.080201 -403.071823 -403.070878 -403.112354  33.657 -1883.376647 -1895.894824 -1907.156101 -1747.304458
78772    gdb_78773            CC1(C)C2C3C(O)C1N23       2.60089    1.753640    1.334400   1.5277   77.86 -0.2465  0.0597  0.3061  1029.2273  0.170637 -403.090963 -403.082504 -403.081559 -403.123259  33.494 -1890.129899 -1902.597248 -1913.858524 -1754.147444
78773    gdb_78774              CC1(C)C2C3C2C1C3O       3.07463    1.389900    1.263960   1.7821   81.28 -0.2418  0.0811  0.3229  1105.2177  0.182032 -387.039844 -387.031422 -387.030478 -387.071960  34.393 -2006.656438 -2020.036185 -2031.891085 -1864.183657
78774    gdb_78775            CC1(O)C2C3C(O)C1N23       2.64297    1.782960    1.345830   2.6456   70.80 -0.2450  0.0565  0.3015   981.9259  0.146740 -439.015785 -439.007552 -439.006608 -439.047884  32.446 -1706.621795 -1717.453227 -1727.529139 -1583.630658
78775    gdb_78776              CC1(O)C2C3C2C1C3O       3.16707    1.397310    1.263170   0.6569   74.14 -0.2400  0.0714  0.3114  1060.7634  0.158268 -422.966595 -422.958389 -422.957445 -422.998556  33.305 -1824.358798 -1836.096354 -1846.765262 -1694.903692
78776    gdb_78777            CC1C2C3C(N13)C2(C)C       2.58883    1.693890    1.306470   1.6938   84.96 -0.2329  0.0816  0.3145  1085.2667  0.193433 -367.148115 -367.139184 -367.138239 -367.181402  35.036 -2062.326526 -2076.275424 -2088.722692 -1913.850994
78777    gdb_78778            CC1C2C3C(N13)C2(C)O       2.65411    1.770180    1.355760   2.9832   77.95 -0.2336  0.0666  0.3002  1023.3236  0.170082 -403.084289 -403.075888 -403.074944 -403.116440  33.698 -1885.941904 -1898.445648 -1909.707552 -1749.868460
78778    gdb_78779            CC1C2C3C1C(C)(C)N23       3.13419    1.404590    1.289340   1.6097   85.17 -0.2312  0.0885  0.3197  1124.1928  0.193619 -367.157410 -367.148738 -367.147794 -367.189807  34.881 -2068.159222 -2082.270645 -2094.718541 -1919.125207
78779    gdb_78780            CC1C2C3C2C(C)(C)C13       2.51844    1.666640    1.287180   0.2683   88.79 -0.2446  0.0882  0.3329  1114.7618  0.205325 -351.108918 -351.100009 -351.099065 -351.141766  35.806 -2186.334227 -2201.186110 -2214.227002 -2031.205845
78780    gdb_78781            CC1C2C3C2C(C)(O)C13       2.57996    1.742590    1.333900   1.4601   81.73 -0.2449  0.0749  0.3198  1052.8401  0.181881 -387.045489 -387.037000 -387.036056 -387.077665  34.524 -2010.198726 -2023.536430 -2035.391330 -1867.763596
78781    gdb_78782              CC1C2C3N2C1C3(C)C       2.57296    1.671740    1.289660   1.6963   84.86 -0.2383  0.0731  0.3114  1096.3043  0.194063 -367.160231 -367.151416 -367.150471 -367.193077  34.777 -2069.929425 -2083.951114 -2096.398382 -1921.177162
78782    gdb_78783              CC1C2C3N2C1C3(C)O       2.62985    1.749680    1.336870   1.5827   77.94 -0.2448  0.0643  0.3091  1034.3728  0.170514 -403.095234 -403.086801 -403.085857 -403.127471  33.548 -1892.809990 -1905.293654 -1916.555558 -1756.790512
78783    gdb_78784            CN1C2C3C2C(C)(C)C13       2.59149    1.721950    1.328670   0.6219   85.70 -0.1960  0.0838  0.2798  1073.0183  0.193079 -367.138920 -367.130073 -367.129129 -367.171713  35.168 -2056.556581 -2070.558189 -2083.006085 -1907.771060
78784    gdb_78785           CC12C(O)C3C(N13)C2=O       2.14409    1.848110    1.671940   4.0035   68.80 -0.2443 -0.0103  0.2340   928.5849  0.123160 -437.845944 -437.837884 -437.836940 -437.878353  30.201 -1600.387658 -1609.550545 -1618.440465 -1490.962012
78785    gdb_78786             CC12C3C(C1O)N3C2=O       2.69430    1.778150    1.346270   4.0349   68.07 -0.2432  0.0028  0.2460   957.5480  0.123036 -437.840298 -437.832288 -437.831344 -437.872581  30.263 -1596.844743 -1606.039004 -1614.928924 -1487.340030
78786    gdb_78787             CC12C3C(C3C1=O)C2O       2.65100    1.731230    1.316530   3.4734   72.02 -0.2359  0.0042  0.2401   986.5612  0.135001 -421.797163 -421.789181 -421.788237 -421.829354  30.939 -1718.381313 -1728.482326 -1737.965242 -1602.441495
78787    gdb_78788             CC1C2C3C2C1(C)C3=O       2.07226    1.813210    1.622820   3.3394   78.66 -0.2300  0.0121  0.2421   996.0628  0.158273 -385.873583 -385.865202 -385.864258 -385.906151  32.383 -1902.668784 -1914.297153 -1924.966061 -1773.850599
78788    gdb_78789             CC1C2C3C2C1(O)C3=O       2.19645    1.853130    1.597020   2.7128   71.54 -0.2413  0.0049  0.2462   948.8439  0.135091 -421.800604 -421.792755 -421.791811 -421.832561  30.813 -1720.540572 -1730.725043 -1740.207959 -1604.453917
78789    gdb_78790             CC1C2C3N2C(=N)C13O       2.16171    1.886700    1.647380   1.6575   72.77 -0.2554  0.0165  0.2720   941.0784  0.135717 -417.947540 -417.939673 -417.938729 -417.979494  30.810 -1651.869124 -1662.041673 -1671.524589 -1535.420397
78790    gdb_78791             CC1C2C3N2C(=O)C13C       2.06807    1.864320    1.664880   4.2631   74.55 -0.2418  0.0064  0.2482   969.5922  0.146621 -401.918829 -401.910583 -401.909639 -401.951296  31.483 -1782.456885 -1793.280787 -1803.356700 -1659.952695
78791    gdb_78792             CC1C2C3N2C(=O)C13O       2.17792    1.892210    1.644270   2.9937   67.58 -0.2499 -0.0012  0.2487   924.0329  0.123285 -437.844582 -437.836784 -437.835840 -437.876585  30.024 -1599.532991 -1608.860285 -1617.750205 -1489.852576
78792    gdb_78793             CC1C2C3N2C1(C)C3=O       2.10324    1.793090    1.651640   2.9521   75.36 -0.2427 -0.0108  0.2319   978.2446  0.146759 -401.921526 -401.913243 -401.912298 -401.954092  31.422 -1784.149277 -1794.949961 -1805.025246 -1661.707210
78793    gdb_78794             CC1N2C3C2C1(C)C3=O       2.11035    1.833030    1.650470   2.3761   75.01 -0.2296 -0.0040  0.2256   970.6300  0.146470 -401.909843 -401.901588 -401.900644 -401.942313  31.516 -1776.818089 -1787.636344 -1797.712256 -1654.315782
78794    gdb_78795             CC1N2C3C2C1(O)C3=O       2.22628    1.870570    1.634920   1.1476   68.17 -0.2392 -0.0116  0.2276   922.7594  0.123240 -437.836736 -437.828997 -437.828053 -437.868642  29.929 -1594.609556 -1603.973872 -1612.863792 -1484.868272
78795    gdb_78796             CN1C2C3C2C1(C)C3=O       2.15492    1.891980    1.658980   2.6317   75.38 -0.2104  0.0060  0.2164   955.5702  0.146307 -401.903355 -401.895153 -401.894208 -401.935681  31.627 -1772.746810 -1783.598324 -1793.673608 -1650.154142
78796    gdb_78797             NC12C3C(C1O)N3C2=O       2.77118    1.802740    1.352940   4.2597   64.73 -0.2466  0.0017  0.2483   929.6816  0.112142 -453.886857 -453.879051 -453.878106 -453.918793  29.995 -1477.456763 -1485.889856 -1494.186153 -1374.111678
78797    gdb_78798             NC1C2C3N2C(=N)C13O       2.17788    1.892220    1.655980   0.9931   69.26 -0.2366  0.0108  0.2474   917.3373  0.124997 -433.994042 -433.986317 -433.985373 -434.025864  30.355 -1532.445376 -1541.817851 -1550.707771 -1422.291192
78798    gdb_78799             OC1C2C3C2C1(O)C3=O       2.24156    1.880570    1.617550   2.5689   64.47 -0.2438  0.0029  0.2467   902.3955  0.111711 -457.726620 -457.719056 -457.718112 -457.758368  29.437 -1537.781713 -1546.367291 -1554.664215 -1434.678847
78799    gdb_78800             OC1C2C3N2C(=N)C13O       2.20834    1.918900    1.663800   1.9376   65.73 -0.2546  0.0148  0.2694   895.2370  0.112135 -453.872734 -453.865121 -453.864177 -453.904505  29.522 -1468.594453 -1477.148656 -1485.445580 -1365.145829
78800    gdb_78801             OC1C2C3N2C(=O)C13O       2.21780    1.926500    1.663780   3.6990   60.62 -0.2515 -0.0035  0.2479   878.2854  0.099774 -473.769612 -473.762093 -473.761149 -473.801391  28.704 -1416.155409 -1423.880044 -1431.583972 -1319.449369
78801    gdb_78802            CC12C(O)C3C(C1O)N23       1.94005    1.843230    1.833130   2.7341   70.52 -0.2544  0.0476  0.3020   946.6456  0.147691 -439.031500 -439.023444 -439.022500 -439.063492  31.778 -1716.483099 -1727.425600 -1737.501512 -1593.424819
78802    gdb_78803              CC12C3C(C3C1O)C2O       2.33022    1.693160    1.429410   2.1175   74.03 -0.2428  0.0712  0.3140  1010.7641  0.158643 -422.974839 -422.966485 -422.965541 -423.007070  33.265 -1829.531982 -1841.176667 -1851.845575 -1700.246303
78803    gdb_78804            CC1C2C3C(C)C1(C)N23       1.82762    1.753320    1.668230   1.7250   84.98 -0.2371  0.0729  0.3100  1071.5787  0.193635 -367.168363 -367.159212 -367.158268 -367.201721  35.187 -2075.032328 -2088.843174 -2101.291070 -1926.601350
78804    gdb_78805            CC1C2C3C(O)C1(C)N23       1.85739    1.826440    1.751480   1.4934   78.11 -0.2452  0.0616  0.3068  1007.6453  0.170348 -403.098656 -403.089908 -403.088964 -403.131350  33.842 -1894.957326 -1907.243324 -1918.505229 -1759.224619
78805    gdb_78806              CC1C2C3C2C1(C)C3C       2.26532    1.638660    1.398670   0.2070   88.81 -0.2399  0.0886  0.3285  1111.9188  0.205332 -351.119602 -351.110659 -351.109715 -351.152282  35.904 -2193.038533 -2207.869081 -2220.909973 -2037.804730
78806    gdb_78807              CC1C2C3C2C1(C)C3O       2.30197    1.666250    1.414740   1.6911   81.43 -0.2399  0.0823  0.3222  1060.4479  0.181914 -387.045352 -387.036685 -387.035741 -387.077844  34.620 -2010.112757 -2023.338765 -2035.193665 -1867.875920
78807    gdb_78808              CC1C2C3C2C1(O)C3C       2.33530    1.669700    1.417780   1.3258   81.50 -0.2441  0.0716  0.3157  1062.1299  0.181894 -387.047567 -387.038954 -387.038010 -387.079953  34.617 -2011.502690 -2024.762583 -2036.617483 -1869.199336
78808    gdb_78809              CC1C2C3C2C1(O)C3O       2.40597    1.707550    1.430170   1.7399   74.14 -0.2485  0.0708  0.3193  1008.0806  0.158904 -422.975040 -422.966935 -422.965991 -423.007025  32.806 -1829.658112 -1841.459046 -1852.127954 -1700.218065
78809    gdb_78810              CC1C2C3N2C(C)C13C       1.82860    1.739010    1.709470   1.8451   84.96 -0.2294  0.0771  0.3065  1065.7635  0.193253 -367.154513 -367.145306 -367.144361 -367.188186  35.325 -2066.341329 -2080.117034 -2092.564302 -1918.108015
78810    gdb_78811              CC1C2C3N2C(C)C13O       1.87005    1.774270    1.728150   2.3670   77.82 -0.2320  0.0623  0.2943  1016.1940  0.169871 -403.081357 -403.072509 -403.071565 -403.114781  33.983 -1884.102048 -1896.325295 -1907.587199 -1748.827422
78811    gdb_78812              CC1N2C3C2C1(C)C3O       2.34088    1.690980    1.433120   1.2406   77.65 -0.2289  0.0662  0.2951  1034.6942  0.170164 -403.083922 -403.075342 -403.074398 -403.116399  33.787 -1885.711608 -1898.103028 -1909.364932 -1749.842732
78812    gdb_78813              CC1N2C3C2C1(O)C3O       2.44880    1.724180    1.451550   1.1299   70.65 -0.2372  0.0553  0.2925   982.8807  0.147137 -439.013110 -439.005088 -439.004144 -439.045085  31.961 -1704.943208 -1715.907045 -1725.982957 -1581.874260
78813    gdb_78814              OC1C2C3C2C1(O)C3O       2.43231    1.743240    1.461810   1.5247   66.98 -0.2443  0.0680  0.3123   955.2357  0.135635 -458.903685 -458.895920 -458.894976 -458.935349  31.381 -1648.548974 -1658.785529 -1668.268445 -1532.022435
78814    gdb_78815             CC1C2C3C(C#C)C1N23       2.67006    1.674590    1.250800   1.3529   80.30 -0.2497  0.0360  0.2857  1035.5529  0.147862 -364.717989 -364.710175 -364.709231 -364.750038  30.857 -1793.103830 -1804.199444 -1814.275356 -1670.593365
78815    gdb_78816             CC1C2C3C(C#N)C1N23       2.67533    1.704610    1.269320   2.4200   74.93 -0.2672  0.0146  0.2819  1003.8987  0.137581 -380.825726 -380.818265 -380.817320 -380.857613  28.793 -1712.105596 -1722.533540 -1732.015829 -1595.870849
78816    gdb_78817             CC1C2C3C(C2C#C)N13       3.72831    1.288740    1.137210   1.1978   81.49 -0.2354  0.0488  0.2843  1114.8402  0.147238 -364.709219 -364.701352 -364.700408 -364.741329  31.134 -1787.600576 -1798.662932 -1808.738844 -1665.128389
78817    gdb_78818             CC1C2C3C(C2C#N)N13       3.72328    1.298710    1.144990   3.3646   76.04 -0.2576  0.0284  0.2860  1085.1785  0.136988 -380.817068 -380.809577 -380.808633 -380.848987  29.005 -1706.672623 -1717.081742 -1726.564658 -1590.457956
78818    gdb_78819             CC1C2C3C1C(C#C)N23       3.00025    1.477400    1.201580   1.9054   80.96 -0.2378  0.0277  0.2654  1077.3803  0.147325 -364.708800 -364.701011 -364.700067 -364.740786  30.977 -1787.337650 -1798.448952 -1808.524864 -1664.787652
78819    gdb_78820             CC1C2C3C1C(C#N)N23       3.00819    1.493020    1.212380   4.4973   75.45 -0.2604  0.0063  0.2666  1048.4326  0.137012 -380.815336 -380.807894 -380.806950 -380.847167  28.933 -1705.585777 -1716.025644 -1725.508560 -1589.315890
78820    gdb_78821               CC1C2C3C2C1C3C#C       3.53367    1.283390    1.114120   0.9682   85.11 -0.2445  0.0572  0.3017  1146.7953  0.158949 -348.669647 -348.661649 -348.660704 -348.701861  32.010 -1911.372961 -1923.242294 -1933.910574 -1782.588662
78821    gdb_78822               CC1C2C3C2C1C3C#N       3.53645    1.292570    1.121590   4.4179   79.53 -0.2698  0.0376  0.3074  1116.8340  0.148762 -364.778730 -364.771110 -364.770166 -364.810757  29.852 -1831.219354 -1842.436705 -1852.512617 -1708.695084
78822    gdb_78823               CC1C2C3C2N1C3C#C       3.56465    1.341570    1.151550   1.9229   81.79 -0.2297  0.0412  0.2709  1103.6954  0.147013 -364.696639 -364.688760 -364.687816 -364.728745  31.276 -1779.706513 -1790.761339 -1800.837251 -1657.231816
78823    gdb_78824               CC1C2C3C2N1C3C#N       3.56903    1.351520    1.159290   5.1365   76.17 -0.2507  0.0204  0.2711  1074.4748  0.136754 -380.804001 -380.796499 -380.795555 -380.835902  29.170 -1698.472963 -1708.875179 -1718.358095 -1582.247001
78824    gdb_78825               CN1C2C3C2C1C3C#C       3.72589    1.315420    1.149570   0.6601   82.35 -0.2086  0.0544  0.2630  1101.5949  0.146983 -364.699976 -364.692130 -364.691185 -364.732024  31.211 -1781.800510 -1792.876044 -1802.951329 -1659.289418
78825    gdb_78826               CN1C2C3C2C1C3C#N       3.72723    1.324400    1.156430   4.0292   76.89 -0.2282  0.0348  0.2630  1072.6875  0.136774 -380.808706 -380.801230 -380.800286 -380.840579  29.067 -1701.425393 -1711.843924 -1721.326840 -1585.181860
78826    gdb_78827             OC1C2C3C(C#C)C1N23       2.80322    1.742450    1.314460   1.7781   72.89 -0.2615  0.0237  0.2852   962.8583  0.124738 -400.649489 -400.642184 -400.641240 -400.680995  29.188 -1613.786231 -1623.423514 -1632.313434 -1504.049967
78827    gdb_78828             OC1C2C3C(C#N)C1N23       2.86495    1.725010    1.317690   3.1676   68.06 -0.2741  0.0181  0.2922   943.9238  0.113910 -416.751938 -416.744736 -416.743792 -416.783600  27.527 -1529.469729 -1538.282465 -1546.579389 -1426.208730
78828    gdb_78829             OC1C2C3C1C(C#C)N23       3.08304    1.485700    1.214120   2.3680   73.66 -0.2369  0.0223  0.2592  1025.0873  0.123726 -400.629779 -400.622232 -400.621288 -400.661585  29.786 -1601.418028 -1610.903454 -1619.793374 -1491.870017
78829    gdb_78830             OC1C2C3C1C(C#N)N23       3.09365    1.501620    1.225240   3.8433   68.29 -0.2584  0.0007  0.2591   996.2800  0.113372 -416.735884 -416.728679 -416.727735 -416.767540  27.753 -1519.395699 -1528.206553 -1536.503477 -1416.130936
78830    gdb_78831               OC1C2C3C2C1C3C#C       3.60852    1.303980    1.133130   1.6593   77.86 -0.2414  0.0560  0.2974  1089.9019  0.135608 -384.598970 -384.591304 -384.590360 -384.630867  30.640 -1730.689275 -1740.989208 -1750.472124 -1614.820993
78831    gdb_78832               OC1C2C3C2C1C3C#N       3.60442    1.315960    1.142200   4.5179   72.41 -0.2686  0.0365  0.3051  1059.2763  0.125462 -400.708054 -400.700791 -400.699847 -400.739736  28.439 -1650.536295 -1660.199934 -1669.089854 -1540.910473
78832    gdb_78833             CC1C2C3C(C2C=O)N13       3.38348    1.265390    1.089820   2.2937   76.55 -0.2503 -0.0238  0.2265  1137.1944  0.147445 -401.888701 -401.880918 -401.879974 -401.921151  29.860 -1763.551294 -1774.665733 -1784.741645 -1641.036436
78833    gdb_78834             CC1C2C3C(C=O)C1N23       2.52007    1.716000    1.317870   1.6754   74.63 -0.2428 -0.0301  0.2128  1010.7846  0.147624 -401.894084 -401.886219 -401.885275 -401.926638  29.737 -1766.929175 -1777.992158 -1788.068070 -1644.479578
78834    gdb_78835             CC1C2C3C1C(C=O)N23       2.94684    1.494460    1.281320   3.5883   75.20 -0.2461 -0.0279  0.2182  1044.1981  0.147101 -401.883920 -401.876101 -401.875157 -401.916394  29.831 -1760.551173 -1771.643022 -1781.718934 -1638.051376
78835    gdb_78836               CC1C2C3C2C1C3C=O       3.20564    1.267580    1.070630   3.3451   79.80 -0.2385 -0.0153  0.2232  1167.2541  0.159163 -385.849316 -385.841385 -385.840441 -385.881905  30.750 -1887.441023 -1899.351771 -1910.020679 -1758.636016
78836    gdb_78837             CC1C2C3C2N(C=O)C13       2.71797    1.707620    1.290620   4.0810   76.60 -0.2272  0.0253  0.2525  1009.5734  0.147830 -401.907349 -401.899624 -401.898680 -401.939603  29.827 -1775.253081 -1786.403916 -1796.479828 -1652.615233
78837    gdb_78838               CC1C2C3C2N1C3C=O       3.26770    1.317840    1.110620   3.7388   75.97 -0.2352 -0.0231  0.2121  1122.4940  0.147098 -401.876524 -401.868650 -401.867705 -401.909182  30.133 -1755.910117 -1766.967453 -1777.042737 -1633.525781
78838    gdb_78839               CN1C2C3C2C1C3C=O       3.38165    1.293100    1.098470   2.8893   77.79 -0.2229 -0.0173  0.2056  1124.5509  0.147211 -401.879912 -401.872145 -401.871201 -401.912283  29.964 -1758.036117 -1769.160597 -1779.236509 -1635.471687
78839    gdb_78840             OC1C2C3C(C=O)C1N23       2.90801    1.658980    1.304460   1.6279   67.68 -0.2397 -0.0206  0.2191   963.9302  0.124187 -437.823173 -437.815653 -437.814709 -437.855652  28.376 -1586.098651 -1595.600392 -1604.490312 -1476.716930
78840    gdb_78841             OC1C2C3C1C(C=O)N23       2.86341    1.578390    1.219000   1.4199   67.48 -0.2474 -0.0349  0.2125  1006.8209  0.123537 -437.805971 -437.798386 -437.797442 -437.838327  28.692 -1575.304241 -1584.765194 -1593.655114 -1465.845336
78841    gdb_78842               OC1C2C3C2C1C3C=O       3.44490    1.332750    1.187860   1.8915   71.89 -0.2446 -0.0186  0.2260  1057.5373  0.135638 -421.776838 -421.769218 -421.768274 -421.809136  29.309 -1705.627193 -1715.955363 -1725.438279 -1589.754518
78842    gdb_78843             OC1C2C3C2N(C=O)C13       2.88113    1.829880    1.381470   3.9938   68.54 -0.2420 -0.0001  0.2419   923.9691  0.124820 -437.838283 -437.831104 -437.830160 -437.869859  28.037 -1595.580312 -1605.296034 -1614.185954 -1485.631950
78843    gdb_78844            CC12C3C1N1C(C21)C3O       2.70849    1.811280    1.465940   2.0327   73.17 -0.2263  0.0677  0.2940   955.3400  0.148575 -401.888300 -401.880953 -401.880009 -401.919707  29.710 -1763.299662 -1774.687696 -1784.763608 -1640.130313
78844    gdb_78845          CC12C3C4C(C(O)C13)N24       3.37598    1.587910    1.397110   1.8108   73.53 -0.2273  0.0713  0.2986   975.8633  0.148561 -401.891533 -401.884187 -401.883243 -401.922893  29.757 -1765.328399 -1776.717060 -1786.792972 -1642.129557
78845    gdb_78846            CC12C3C4C3C(O)C1C24       2.64793    1.802890    1.461260   1.8055   77.03 -0.2158  0.0826  0.2984   974.7870  0.160220 -385.847646 -385.840196 -385.839251 -385.879068  30.657 -1886.393083 -1898.605663 -1909.273944 -1756.855773
78846    gdb_78847              CC12C3C4C3N1C2C4O       2.80199    1.787110    1.473290   1.9194   73.17 -0.2268  0.0735  0.3002   952.1015  0.148462 -401.891158 -401.883800 -401.882856 -401.922552  29.817 -1765.093083 -1776.474214 -1786.550126 -1641.915577
78847    gdb_78848            CC1C2C3C2C2(C)C1N32       2.74752    1.777740    1.461360   1.7682   80.71 -0.2178  0.0831  0.3009   999.7669  0.171930 -365.968215 -365.960597 -365.959653 -365.999793  31.044 -1949.780277 -1962.775988 -1974.037892 -1813.603294
78848    gdb_78849            CC1C2C3C2C2(C)C3C12       3.22825    1.556690    1.348820   0.1639   84.94 -0.2112  0.0940  0.3052  1057.6789  0.183474 -349.923101 -349.915335 -349.914391 -349.954764  31.973 -2070.075007 -2083.867028 -2095.721928 -1927.573989
78849    gdb_78850            CC1C2C3C2C2(C)C3N12       3.17332    1.653130    1.406660   1.3799   81.22 -0.2182  0.0804  0.2986  1014.3290  0.171660 -365.968968 -365.961334 -365.960389 -366.000526  31.172 -1950.252791 -1963.238463 -1974.499739 -1814.063258
78850    gdb_78851            CC1C2C3C2C2(O)C3C12       3.28092    1.571000    1.360700   1.3493   77.22 -0.2172  0.0798  0.2969  1005.2781  0.159835 -385.843170 -385.835751 -385.834807 -385.874468  30.815 -1883.584353 -1895.816386 -1906.485294 -1753.969231
78851    gdb_78852            CC1C2C3C4C(N14)C23C       2.67667    1.819270    1.488450   1.6102   80.84 -0.2176  0.0794  0.2969   990.9169  0.171749 -365.966070 -365.958425 -365.957480 -365.997695  31.081 -1948.434270 -1961.413039 -1972.674315 -1812.286780
78852    gdb_78853            CC1C2C3C4C(N14)C23O       2.70113    1.859000    1.509570   1.6930   73.32 -0.2159  0.0708  0.2867   939.5159  0.148242 -401.885463 -401.878236 -401.877292 -401.916634  29.812 -1761.519419 -1772.982754 -1783.058666 -1638.201978
78853    gdb_78854            CC1C2C3C4C1C4(C)N23       3.33154    1.574210    1.384910   1.6731   81.15 -0.2184  0.0819  0.3003  1027.0582  0.171896 -365.968345 -365.960679 -365.959735 -365.999985  31.052 -1949.861853 -1962.827444 -1974.089348 -1813.723776
78854    gdb_78855              CC1C2C3N2C2C1C32C       3.33097    1.568720    1.355100   1.8829   81.06 -0.2172  0.0799  0.2971  1036.5273  0.171904 -365.965569 -365.957905 -365.956961 -365.997219  31.007 -1948.119888 -1961.086734 -1972.348638 -1811.988086
78855    gdb_78856              CC1C2C3N2C2C1C32O       3.38702    1.583990    1.367910   2.8259   73.41 -0.2205  0.0726  0.2931   983.8135  0.148277 -401.884799 -401.877504 -401.876559 -401.916058  29.813 -1761.102753 -1772.523417 -1782.598702 -1637.840533
78856    gdb_78857            OC1C2C3C2C2(O)C3C12       3.33155    1.584580    1.373370   0.8018   69.63 -0.2204  0.0736  0.2940   953.6217  0.136534 -421.768107 -421.760993 -421.760049 -421.799154  29.513 -1700.148412 -1710.794102 -1720.277018 -1583.490724
78857    gdb_78858              OC1C2C3N2C2C1C32O       3.43770    1.598420    1.380860   1.8729   65.92 -0.2263  0.0653  0.2916   932.4378  0.124930 -437.808818 -437.801844 -437.800899 -437.839804  28.500 -1577.090759 -1586.935120 -1595.824413 -1466.772167
78858    gdb_78859            CC1C2C3C(N13)C21CC1       2.78951    1.752470    1.353810   1.6433   82.23 -0.2298  0.0893  0.3191  1018.5306  0.171589 -365.928077 -365.920484 -365.919539 -365.959647  31.133 -1924.593321 -1937.604720 -1948.865996 -1788.411318
78859    gdb_78860            CC1C2C3C(N13)C21CN1       2.81096    1.796660    1.379180   2.6020   78.53 -0.2313  0.0741  0.3054   987.1219  0.160556 -381.971678 -381.964308 -381.963364 -382.003048  30.109 -1803.349169 -1815.611323 -1826.280231 -1673.419038
78860    gdb_78861            CC1C2C3C(N13)C21CO1       2.82451    1.826760    1.396370   2.3081   74.88 -0.2413  0.0880  0.3293   964.6850  0.147855 -401.856845 -401.849564 -401.848620 -401.888196  29.348 -1743.561367 -1754.990816 -1765.066728 -1620.356877
78861    gdb_78862            CC1C2C3C1C1(CC1)N23       3.67419    1.390490    1.244950   1.7029   82.85 -0.2345  0.0824  0.3168  1090.9956  0.171374 -365.929876 -365.922263 -365.921319 -365.961480  31.172 -1925.722210 -1938.721058 -1949.982962 -1789.561542
78862    gdb_78863            CC1C2C3C2C2(CC2)C13       2.68341    1.745180    1.327330   0.3399   85.99 -0.2360  0.0946  0.3306  1048.0712  0.183314 -349.888061 -349.880359 -349.879415 -349.919690  31.993 -2048.087092 -2061.919273 -2073.774173 -1905.564738
78863    gdb_78864            CC1C2C3C2C2(CC2)N13       2.73060    1.852850    1.385620   1.5637   82.46 -0.2197  0.0894  0.3092  1000.7543  0.171415 -365.919260 -365.911714 -365.910770 -365.950692  31.278 -1919.060574 -1932.101466 -1943.363370 -1782.791975
78864    gdb_78865            CC1C2C3C2C2(CO2)C13       2.71520    1.819760    1.368170   2.0096   78.61 -0.2547  0.0957  0.3504   994.0596  0.159657 -385.818493 -385.811098 -385.810154 -385.849917  30.198 -1868.099313 -1880.346406 -1891.015314 -1738.563258
78865    gdb_78866              CC1C2C3N2C1C31CC1       2.74413    1.739480    1.324000   1.7421   82.11 -0.2306  0.0742  0.3048  1033.0576  0.172028 -365.937776 -365.930163 -365.929218 -365.969447  30.955 -1930.679531 -1943.678380 -1954.939656 -1794.560906
78866    gdb_78867              CC1C2C3N2C1C31CN1       2.75777    1.776910    1.344580   1.4008   78.68 -0.2374  0.0629  0.3003  1004.6135  0.160848 -381.981286 -381.973816 -381.972872 -382.012886  30.038 -1809.378276 -1821.577678 -1832.246586 -1679.592472
78867    gdb_78868              CC1C2C3N2C1C31CO1       2.76555    1.817590    1.364630   0.1547   74.84 -0.2507  0.0681  0.3188   979.0284  0.148256 -401.865867 -401.858551 -401.857606 -401.897338  29.205 -1749.222753 -1760.630239 -1770.705524 -1626.093565
78868    gdb_78869            CN1C2C3C2C2(CC2)C13       2.82965    1.772680    1.366250   0.8009   82.68 -0.2035  0.0884  0.2919  1008.8825  0.171364 -365.917904 -365.910338 -365.909393 -365.949412  31.177 -1918.209672 -1931.238014 -1942.499290 -1781.988763
78869    gdb_78870            CN1C2C3C2C2(CN2)C13       2.85502    1.805220    1.386160   1.9763   79.16 -0.2056  0.0774  0.2830   981.3859  0.160203 -381.962084 -381.954653 -381.953709 -381.993533  30.277 -1797.328848 -1809.552723 -1820.221631 -1667.448290
78870    gdb_78871            CN1C2C3C2C2(CO2)C13       2.87152    1.840540    1.405980   1.8331   75.27 -0.2110  0.0895  0.3004   956.7253  0.147662 -401.847484 -401.840202 -401.839258 -401.878817  29.428 -1737.687255 -1749.116077 -1759.191989 -1614.471470
78871    gdb_78872            OC1C2C3C1C1(CC1)N23       3.74713    1.403630    1.258340   1.1200   75.39 -0.2358  0.0669  0.3027  1035.9918  0.147847 -401.851331 -401.843960 -401.843016 -401.882750  29.959 -1740.101282 -1751.474255 -1761.550167 -1616.939463
78872    gdb_78873            OC1C2C3C2C2(CC2)C13       2.73876    1.792230    1.360620   1.7842   78.37 -0.2432  0.0867  0.3299   990.1125  0.160239 -385.819483 -385.812179 -385.811235 -385.850762  30.491 -1868.720547 -1881.024743 -1891.693651 -1739.093503
78873    gdb_78874            OC1C2C3C2C2(CN2)C13       2.72322    1.887130    1.406730   3.0816   74.77 -0.2406  0.0726  0.3132   950.3580  0.149515 -401.865346 -401.858381 -401.857436 -401.896342  29.135 -1748.895821 -1760.523563 -1770.598847 -1625.468566
78874    gdb_78875            OC1C2C3C2C2(CO2)C13       2.76074    1.892540    1.411920   3.1026   70.93 -0.2536  0.0825  0.3362   933.4068  0.136565 -421.749876 -421.742893 -421.741949 -421.780945  28.669 -1688.708295 -1699.436189 -1708.919105 -1572.064412
78875    gdb_78876              OC1C2C3N2C1C31CC1       2.79746    1.785050    1.355140   1.9334   74.60 -0.2416  0.0628  0.3044   975.8187  0.148813 -401.866624 -401.859399 -401.858455 -401.897954  29.505 -1749.697777 -1761.162367 -1771.238279 -1626.480110
78876    gdb_78877              OC1C2C3N2C1C31CN1       2.85008    1.797320    1.366030   1.8131   71.99 -0.2374  0.0578  0.2952   955.7676  0.137086 -417.904937 -417.897644 -417.896700 -417.936465  28.885 -1625.135358 -1635.668097 -1645.151013 -1508.419312
78877    gdb_78878              OC1C2C3N2C1C31CO1       2.80672    1.892320    1.407640   1.7846   67.28 -0.2626  0.0554  0.3180   918.2832  0.125048 -437.794698 -437.787796 -437.786852 -437.825810  27.703 -1568.230332 -1578.119874 -1587.009794 -1457.990806
78878    gdb_78879            CC12C3C4C(C1O)N4C23       2.59023    2.117320    1.472350   1.8071   72.78 -0.2274  0.0638  0.2912   921.0494  0.148577 -401.887485 -401.880179 -401.879234 -401.918747  29.698 -1762.788243 -1774.202004 -1784.277288 -1639.527905
78879    gdb_78880            CC12C3C4C(C4C1O)C23       2.56787    2.090600    1.460200   1.5814   76.56 -0.2184  0.0780  0.2964   942.2816  0.160236 -385.846835 -385.839441 -385.838497 -385.878083  30.653 -1885.884173 -1898.131894 -1908.800802 -1756.237676
78880    gdb_78881            CC12C3C4C(C4N13)C2O       2.58138    2.144040    1.481910   1.6685   72.84 -0.2275  0.0654  0.2928   918.1121  0.148482 -401.889914 -401.882602 -401.881658 -401.921167  29.793 -1764.312462 -1775.722458 -1785.798370 -1641.046477
78881    gdb_78882              CC1C2C3C2C2C3C12C       2.50144    2.074400    1.437710   0.0573   83.99 -0.2142  0.0873  0.3015   990.7213  0.183544 -349.920995 -349.913313 -349.912368 -349.952471  31.953 -2068.753473 -2082.598205 -2094.452477 -1926.135110
78882    gdb_78883              CC1C2C3C2C2C3C12O       2.56160    2.100350    1.463010   1.3436   76.61 -0.2152  0.0694  0.2846   941.0944  0.159847 -385.842039 -385.834647 -385.833703 -385.873250  30.813 -1882.874640 -1895.123616 -1905.792524 -1753.204925
78883    gdb_78884              CC1C2C3C2N2C3C12C       2.51938    2.126990    1.460770   1.7112   80.18 -0.2190  0.0747  0.2937   965.6555  0.171942 -365.965883 -365.958312 -365.957368 -365.997328  31.032 -1948.316926 -1961.342130 -1972.604034 -1812.056484
78884    gdb_78885            CC1C2C3C4C(N23)C14C       2.54688    2.108650    1.449170   1.9024   80.14 -0.2187  0.0737  0.2924   967.2464  0.171923 -365.963492 -365.955898 -365.954954 -365.994978  30.996 -1946.816552 -1959.827324 -1971.089228 -1810.581838
78885    gdb_78886            CC1C2C3C4C(N23)C14O       2.59895    2.137010    1.472880   1.1785   72.70 -0.2235  0.0612  0.2846   918.6537  0.148283 -401.883197 -401.875935 -401.874991 -401.914347  29.818 -1760.097484 -1771.538856 -1781.614768 -1636.766865
78886    gdb_78887              CC1N2C3C2C2C3C12C       2.52026    2.145120    1.472510   1.5905   80.17 -0.2210  0.0732  0.2942   960.1898  0.171913 -365.964182 -365.956643 -365.955699 -365.995558  31.022 -1947.249533 -1960.294818 -1971.556722 -1810.945793
78887    gdb_78888              CC1N2C3C2C2C3C12O       2.56883    2.179290    1.497720   1.4938   72.90 -0.2278  0.0602  0.2879   911.0249  0.148141 -401.883622 -401.876360 -401.875416 -401.914741  29.918 -1760.364175 -1771.805547 -1781.881459 -1637.014104
78888    gdb_78889              OC1C2C3C2C2C3C12O       2.64970    2.114440    1.490110   1.8550   69.13 -0.2196  0.0669  0.2865   890.8725  0.136799 -421.767735 -421.760775 -421.759831 -421.798565  29.267 -1699.914978 -1710.657305 -1720.140221 -1583.121121
78889    gdb_78890            OC1C2C3C4C(N23)C14O       2.69552    2.152070    1.502210   0.2299   65.33 -0.2303  0.0602  0.2904   868.0017  0.125174 -437.807878 -437.801029 -437.800085 -437.838683  28.276 -1576.500901 -1586.423701 -1595.313621 -1466.068729
78890    gdb_78891              CC1C2C3C2C2C3CC12       2.76248    1.974650    1.583300   0.2316   83.88 -0.2356  0.0886  0.3241   947.3959  0.185844 -349.920936 -349.914144 -349.913200 -349.951633  29.420 -2068.716450 -2083.119664 -2094.974565 -1925.609258
78891    gdb_78892              CC1C2C3C2C2C3OC12       2.87245    2.047170    1.651920   1.8100   76.29 -0.2342  0.0732  0.3074   892.9019  0.161927 -385.848872 -385.842354 -385.841410 -385.879377  27.801 -1887.162409 -1899.959828 -1910.628736 -1757.049673
78892    gdb_78893              CC1C2C3C2N2CC1C32       2.89383    1.971930    1.604590   1.6011   80.14 -0.2046  0.0769  0.2816   922.0720  0.174207 -365.955230 -365.948575 -365.947631 -365.985835  28.491 -1941.632073 -1955.232075 -1966.493979 -1804.844523
78893    gdb_78894            CC1C2C3C4C(CN14)N23       2.96225    2.038510    1.653670   0.5881   76.91 -0.2048  0.0664  0.2712   889.3615  0.162305 -381.988849 -381.982275 -381.981331 -382.019403  27.848 -1814.124126 -1826.885777 -1837.554685 -1683.681948
78894    gdb_78895              CC1C2C3C4C1CC4N23       2.95205    1.948270    1.562350   1.8067   80.41 -0.2186  0.0771  0.2957   931.7485  0.173933 -365.961894 -365.955162 -365.954218 -365.992570  28.652 -1945.813793 -1959.365477 -1970.627381 -1809.070796
78895    gdb_78896              CC1C2C3C4CC1C4N23       2.81507    1.998170    1.596570   1.7108   79.75 -0.2231  0.0757  0.2987   925.1023  0.174386 -365.965691 -365.958987 -365.958043 -365.996387  28.488 -1948.196444 -1961.765699 -1973.027603 -1811.465998
78896    gdb_78897              CC1C2C3C4OC1C4N23       2.92101    2.072650    1.665980   0.5037   72.34 -0.2388  0.0537  0.2925   871.1946  0.150307 -401.891149 -401.884721 -401.883777 -401.921645  26.907 -1765.087436 -1777.052150 -1787.128062 -1641.346426
78897    gdb_78898            CC1C2CC3C4C(C23)N14       2.94653    1.988310    1.579470   1.3167   80.49 -0.2299  0.0782  0.3081   924.6023  0.173970 -365.964165 -365.957517 -365.956573 -365.994742  28.506 -1947.238866 -1960.843261 -1972.105165 -1810.433746
78898    gdb_78899            CC1C2OC3C4C(C23)N14       3.02942    2.039030    1.627110   1.7271   72.76 -0.2224  0.0603  0.2827   876.8678  0.149825 -401.887746 -401.881318 -401.880374 -401.918225  27.039 -1762.952023 -1774.916737 -1784.992649 -1639.200345
78899    gdb_78900              CN1C2C3C2N2CC1C32       2.98810    2.062360    1.661320   1.1950   77.25 -0.1819  0.0751  0.2570   883.4194  0.162234 -381.986902 -381.980388 -381.979444 -382.017355  27.711 -1812.902366 -1825.701667 -1836.370576 -1682.396810
78900    gdb_78901              OC1C2C3C2C2C3CC12       2.79963    2.039700    1.632880   1.3138   76.69 -0.2370  0.0725  0.3095   890.1935  0.162480 -385.846479 -385.839992 -385.839048 -385.876894  28.075 -1885.660780 -1898.477651 -1909.146559 -1755.491568
78901    gdb_78902              OC1C2C3C2C2C3OC12       2.91788    2.117450    1.707610   2.7278   68.64 -0.2365  0.0606  0.2970   834.7585  0.139093 -421.776362 -421.770393 -421.769449 -421.806377  25.952 -1705.328499 -1716.692687 -1726.175603 -1588.023221
78902    gdb_78903              OC1C2C3C2N2C3CC12       2.87482    2.081400    1.666460   1.0265   72.92 -0.2184  0.0645  0.2829   862.4838  0.150924 -401.884363 -401.877994 -401.877050 -401.914731  27.131 -1760.829160 -1772.830897 -1782.906809 -1637.007829
78903    gdb_78904              OC1C2C3C2N2CC1C32       2.92861    2.042720    1.658790   2.2017   72.99 -0.2066  0.0649  0.2716   863.7573  0.150764 -401.880620 -401.874263 -401.873319 -401.910953  27.174 -1758.480393 -1770.489661 -1780.565573 -1634.637100
78904    gdb_78905              OC1C2C3C4C1CC4N23       2.99425    1.976540    1.584800   1.7928   73.00 -0.2288  0.0589  0.2877   881.0184  0.150536 -401.887054 -401.880626 -401.879681 -401.917455  27.398 -1762.517786 -1774.482500 -1784.557785 -1638.717163
78905    gdb_78906              OC1C2C3C4CC1C4N23       2.84972    2.066420    1.648760   2.0867   72.65 -0.2264  0.0624  0.2888   867.8408  0.150918 -401.889600 -401.883191 -401.882247 -401.920019  27.192 -1764.115424 -1776.092061 -1786.167973 -1640.326096
78906    gdb_78907              OC1C2C3C4OC1C4N23       2.96516    2.145670    1.723410   1.4005   64.84 -0.2479  0.0405  0.2884   813.1830  0.127367 -437.816665 -437.810783 -437.809839 -437.846664  25.091 -1582.014822 -1592.544423 -1601.434343 -1471.076879
78907    gdb_78908              CC1C2C3C2C2CC3C12       3.26001    1.758480    1.566040   0.0892   84.05 -0.2523  0.0961  0.3483   957.0259  0.186530 -349.949176 -349.942576 -349.941632 -349.979697  28.818 -2086.437305 -2100.961000 -2112.815900 -1943.219670
78908    gdb_78909              CC1C2C3C2C2OC3C12       3.36175    1.771130    1.569330   1.9365   75.94 -0.2355  0.0847  0.3202   918.7558  0.162459 -385.867016 -385.860626 -385.859682 -385.897456  27.420 -1898.547932 -1911.425672 -1922.094580 -1768.394408
78909    gdb_78910            CC1C2C3C4CC(C14)N23       3.36664    1.778200    1.590510   1.7369   80.31 -0.2307  0.0914  0.3221   931.6755  0.174890 -365.991368 -365.984872 -365.983928 -366.021849  27.920 -1964.308993 -1978.008769 -1989.270673 -1827.443632
78910    gdb_78911              CC1C2C3CC2C2C3N12       3.35944    1.795630    1.612110   1.5530   80.15 -0.2340  0.0946  0.3286   925.0959  0.174855 -365.990288 -365.983817 -365.982873 -366.020723  27.916 -1963.631283 -1977.346747 -1988.608651 -1826.737057
78911    gdb_78912              CC1C2C3OC2C2C3N12       3.45921    1.809240    1.614500   1.2720   72.13 -0.2240  0.0748  0.2988   887.4292  0.150599 -401.904579 -401.898309 -401.897365 -401.934933  26.594 -1773.514882 -1785.578742 -1795.654654 -1649.684765
78912    gdb_78913              CN1C2C3C2C2OC3C12       3.47284    1.837620    1.628580   1.8215   72.73 -0.2169  0.0827  0.2996   880.0622  0.150692 -401.901829 -401.895606 -401.894661 -401.932117  26.572 -1771.789232 -1783.882585 -1793.957870 -1647.917700
78913    gdb_78914              OC1C2C3C2C2CC3C12       3.31417    1.775860    1.584280   1.6282   76.38 -0.2437  0.0791  0.3228   906.7713  0.163228 -385.873288 -385.866961 -385.866017 -385.903601  27.550 -1902.483669 -1915.400941 -1926.069850 -1772.250451
78914    gdb_78915              OC1C2C3C2C2OC3C12       3.42362    1.784110    1.583960   1.2094   68.40 -0.2387  0.0659  0.3045   869.8059  0.139064 -421.790022 -421.783899 -421.782954 -421.820261  26.183 -1713.900271 -1725.167823 -1734.650112 -1596.735556
78915    gdb_78916              OC1C2C3C2N2CC3C12       3.41309    1.824460    1.630780   0.7943   73.00 -0.2228  0.0664  0.2892   875.4112  0.151407 -401.899360 -401.893141 -401.892197 -401.929610  26.709 -1770.239912 -1782.335776 -1792.411688 -1646.344535
78916    gdb_78917            OC1C2C3C4CC(C14)N23       3.42154    1.794340    1.606970   1.6386   72.71 -0.2350  0.0664  0.3014   882.4197  0.151480 -401.913465 -401.907233 -401.906289 -401.943742  26.691 -1779.090926 -1791.178632 -1801.254544 -1655.212492
78917    gdb_78918            CC12C3C1C1C(O)C3C21       4.53614    1.277140    1.271210   1.3691   78.49 -0.2287  0.0756  0.3043  1064.7168  0.159773 -385.815266 -385.807829 -385.806885 -385.846642  30.459 -1866.074342 -1878.295079 -1888.963987 -1736.508166
78918    gdb_78919            CC12C3C1C1C(O)C3N21       4.47913    1.333990    1.310820   2.2556   74.50 -0.2256  0.0692  0.2948  1024.9596  0.148482 -401.857333 -401.850107 -401.849163 -401.888574  29.413 -1743.867591 -1755.331553 -1765.407465 -1620.594076
78919    gdb_78920          CC12C3C4C(O)C(C14)N23       4.70319    1.306690    1.295510   0.6325   74.62 -0.2246  0.0649  0.2895  1032.5605  0.148187 -401.858876 -401.851570 -401.850626 -401.890158  29.558 -1744.835838 -1756.249599 -1766.325511 -1621.588050
78920    gdb_78921              CC1C2C3C4C1C2C34C       4.24295    1.322040    1.295590   0.2359   85.90 -0.2274  0.0963  0.3237  1096.1668  0.183236 -349.893853 -349.886113 -349.885169 -349.925515  31.709 -2051.721624 -2065.529960 -2077.384860 -1909.219978
78921    gdb_78922              CC1C2C3C4C1C2C34O       4.29357    1.335430    1.310250   1.3067   78.02 -0.2279  0.0779  0.3057  1038.2452  0.159745 -385.814899 -385.807549 -385.806605 -385.846154  30.468 -1865.844046 -1878.119377 -1888.788285 -1736.201941
78922    gdb_78923              CC1C2C3C4C1N2C34C       4.38926    1.352520    1.328990   1.6637   82.02 -0.2170  0.0823  0.2993  1062.2435  0.171640 -365.935751 -365.928082 -365.927137 -365.967427  30.861 -1929.408825 -1942.372533 -1953.633810 -1793.293338
78923    gdb_78924              CC1C2C3C4N1C2C34C       4.33682    1.364020    1.338360   1.5571   82.02 -0.2123  0.0880  0.3003  1057.5074  0.171543 -365.928714 -365.921081 -365.920137 -365.960307  30.894 -1924.993044 -1937.979343 -1949.241247 -1788.825474
78924    gdb_78925              CC1C2C3C4N1C2C34O       4.39281    1.378480    1.354180   0.2700   74.16 -0.2160  0.0716  0.2877  1000.0099  0.148046 -401.849287 -401.842064 -401.841120 -401.880439  29.637 -1738.818654 -1750.284498 -1760.360410 -1615.489290
78925    gdb_78926              CC1C2C3N4C1C2C34C       4.30717    1.364100    1.329580   1.6508   82.03 -0.2203  0.0895  0.3098  1061.1796  0.171564 -365.938859 -365.931212 -365.930268 -365.970485  30.872 -1931.359123 -1944.336637 -1955.598541 -1795.212260
78926    gdb_78927              CN1C2C3C4C1C2C34C       4.40932    1.363240    1.336250   1.0013   82.45 -0.2154  0.0893  0.3048  1053.6125  0.171535 -365.930693 -365.923126 -365.922182 -365.962181  30.813 -1926.234884 -1939.262599 -1950.524503 -1790.001425
78927    gdb_78928              CN1C2C3C4C1C2C34O       4.46407    1.378670    1.352750   1.2787   74.59 -0.2195  0.0743  0.2938   995.5893  0.148003 -401.850804 -401.843622 -401.842678 -401.881887  29.587 -1739.770585 -1751.262157 -1761.338069 -1616.397923
78928    gdb_78929              OC1C2C3C4C1C2C34O       4.37314    1.352940    1.328380   1.8420   70.30 -0.2298  0.0716  0.3013   980.9671  0.136625 -421.742656 -421.735699 -421.734755 -421.773566  29.015 -1684.177680 -1694.921889 -1704.404805 -1567.434023
78929    gdb_78930            CC12C3C1C1C3C(O)C21       2.59761    1.954680    1.490250   1.7271   77.27 -0.2309  0.0703  0.3011   949.3233  0.160064 -385.819779 -385.812447 -385.811503 -385.851068  30.283 -1868.906290 -1881.192916 -1891.861824 -1739.285521
78930    gdb_78931            CC12C3C1N1C3C(O)C21       2.64869    1.966310    1.500940   2.4802   73.36 -0.2245  0.0523  0.2768   929.6497  0.148517 -401.856467 -401.849230 -401.848286 -401.887758  29.355 -1743.324168 -1754.781228 -1764.857140 -1620.082028
78931    gdb_78932          CC12C3C4C(C(O)C14)N23       3.44553    1.586270    1.378270   0.4765   74.19 -0.2260  0.0649  0.2909   977.9891  0.148062 -401.857880 -401.850582 -401.849638 -401.889165  29.599 -1744.210839 -1755.629620 -1765.705532 -1620.964934
78932    gdb_78933            CC12C3C4C(O)C1C4N23       2.72560    1.908110    1.492580   0.5148   73.07 -0.2318  0.0618  0.2936   933.0159  0.148587 -401.866540 -401.859326 -401.858381 -401.897813  29.306 -1749.645067 -1761.116559 -1771.191843 -1626.391631
78933    gdb_78934            CC1C2C3C4C(N13)C24C       2.61444    1.973410    1.505330   1.6962   81.17 -0.2102  0.0824  0.2926   968.0941  0.171518 -365.927213 -365.919619 -365.918674 -365.958749  30.877 -1924.051153 -1937.061925 -1948.323201 -1787.847815
78934    gdb_78935            CC1C2C3C4C(N13)C24O       2.65889    2.016930    1.534900   2.3839   73.72 -0.2114  0.0680  0.2794   916.2088  0.148165 -401.848235 -401.841086 -401.840141 -401.879308  29.504 -1738.158514 -1749.670795 -1759.746079 -1614.779577
78935    gdb_78936              CC1C2C3C4C2C1C34C       3.32722    1.525150    1.327990   0.1641   85.44 -0.2313  0.0922  0.3235  1065.5983  0.183181 -349.891091 -349.883405 -349.882461 -349.922652  31.722 -2049.988444 -2063.830665 -2075.685565 -1907.423420
78936    gdb_78937              CC1C2C3C4C2C1C34O       3.42658    1.527990    1.339430   1.3015   77.77 -0.2326  0.0747  0.3073  1015.2502  0.159602 -385.812017 -385.804692 -385.803748 -385.843203  30.521 -1864.035565 -1876.326584 -1886.995492 -1734.350162
78937    gdb_78938              CC1C2C3C4C2N1C34C       3.28083    1.629770    1.389000   1.3464   81.72 -0.2140  0.0850  0.2990  1018.0528  0.171453 -365.928879 -365.921306 -365.920362 -365.960360  30.956 -1925.096583 -1938.120532 -1949.382436 -1788.858732
78938    gdb_78939              CC1C2C3C4N2C1C34C       3.44433    1.535230    1.341470   1.8546   81.60 -0.2139  0.0842  0.2981  1043.5012  0.171743 -365.930346 -365.922766 -365.921822 -365.961883  30.771 -1926.017139 -1939.036695 -1950.298600 -1789.814428
78939    gdb_78940              CC1C2C3C4N2C1C34O       3.52419    1.547980    1.358250   0.9573   74.10 -0.2160  0.0694  0.2854   991.2123  0.148353 -401.851429 -401.844278 -401.843334 -401.882526  29.406 -1740.162778 -1751.673803 -1761.749715 -1616.798901
78940    gdb_78941            CC1C2C3C4N2C4(C)C13       2.57315    2.001340    1.502880   1.6350   81.25 -0.2213  0.0842  0.3055   968.8953  0.171516 -365.937232 -365.929618 -365.928673 -365.968807  30.889 -1930.338166 -1943.336387 -1954.597664 -1794.159300
78941    gdb_78942              CC1C2C3N4C2C1C34C       3.49951    1.514510    1.331290   1.9106   81.10 -0.2225  0.0756  0.2981  1046.6719  0.171788 -365.939146 -365.931577 -365.930633 -365.970674  30.745 -1931.539218 -1944.565677 -1955.827581 -1795.330859
78942    gdb_78943              CN1C2C3C4C2C1C34C       2.65212    1.968550    1.506200   0.9779   81.56 -0.2144  0.0870  0.3014   964.7512  0.171578 -365.929028 -365.921500 -365.920556 -365.960468  30.782 -1925.190082 -1938.242269 -1949.504173 -1788.926503
78943    gdb_78944              CN1C2C3C4C2C1C34O       2.71991    1.985550    1.527870   1.2061   74.11 -0.2151  0.0606  0.2757   915.2567  0.147747 -401.849584 -401.842366 -401.841422 -401.880711  29.677 -1739.005024 -1750.474006 -1760.549918 -1615.659972
78944    gdb_78945              CN1C2C3N4C2C1C34C       2.78254    1.925360    1.510610   1.6737   77.39 -0.2182  0.0714  0.2896   948.1453  0.160036 -381.975633 -381.968205 -381.967261 -382.007079  29.841 -1805.830967 -1818.056725 -1828.725633 -1675.948527
78945    gdb_78946              OC1C2C3C4C2C1C34O       3.46405    1.540620    1.348740   0.7985   70.14 -0.2311  0.0626  0.2936   962.9223  0.136041 -421.734505 -421.727394 -421.726450 -421.765551  29.410 -1679.062854 -1689.710427 -1699.193343 -1562.404539
78946    gdb_78947              OC1C2C3C4N2C1C34O       3.59221    1.560420    1.370970   1.9797   66.45 -0.2256  0.0577  0.2833   937.5584  0.125103 -437.774381 -437.767611 -437.766667 -437.805166  27.985 -1555.481232 -1565.453605 -1574.343525 -1445.036510
78947    gdb_78948          CC12C(O)C3C4C(C13)N24       2.49963    2.153660    1.600580   1.8596   73.33 -0.2313  0.0745  0.3058   898.3920  0.148230 -401.864954 -401.857733 -401.856789 -401.896112  29.519 -1748.649837 -1760.116937 -1770.192849 -1625.324239
78948    gdb_78949            CC12C3C4C(C1O)C2N34       2.48025    2.105410    1.545310   0.4817   72.77 -0.2333  0.0661  0.2993   913.9435  0.148567 -401.864044 -401.856845 -401.855901 -401.895223  29.327 -1748.078804 -1759.559709 -1769.635621 -1624.766383
78949    gdb_78950            CC12C3C4C1C(C2O)N34       2.87225    1.967000    1.481950   0.8697   73.71 -0.2257  0.0604  0.2861   917.6147  0.148122 -401.856231 -401.848977 -401.848033 -401.887371  29.589 -1743.176076 -1754.622468 -1764.698380 -1619.839182
78950    gdb_78951              CC12C3C4C3C1C4C2O       2.44253    2.093910    1.546560   1.6370   77.02 -0.2314  0.0826  0.3140   932.0593  0.159985 -385.820339 -385.813027 -385.812083 -385.851526  30.370 -1869.257695 -1881.556871 -1892.225779 -1739.572920
78951    gdb_78952              CC12C3C4C3N1C4C2O       2.47842    2.155490    1.577260   2.1956   73.26 -0.2277  0.0639  0.2916   904.4885  0.148303 -401.859724 -401.852521 -401.851576 -401.890857  29.518 -1745.367965 -1756.846360 -1766.921644 -1622.026679
78952    gdb_78953            CC1C2C3C4C(N24)C13C       2.44045    2.092030    1.542980   1.8509   80.81 -0.2221  0.0797  0.3018   957.7804  0.171484 -365.935115 -365.927522 -365.926578 -365.966608  30.904 -1929.009729 -1942.021128 -1953.283032 -1792.779408
78953    gdb_78954            CC1C2C3C4C(N24)C13O       2.49711    2.106060    1.564500   1.1207   73.35 -0.2261  0.0643  0.2904   911.9340  0.147734 -401.857834 -401.850433 -401.849489 -401.889212  29.839 -1744.181973 -1755.536121 -1765.612033 -1620.994426
78954    gdb_78955            CC1C2C3C4C2C1(C)N34       2.79809    1.956790    1.466280   1.6648   80.94 -0.2228  0.0799  0.3028   964.9976  0.171549 -365.935597 -365.928096 -365.927151 -365.966904  30.898 -1929.312189 -1942.381318 -1953.642595 -1792.965150
78955    gdb_78956            CC1C2C3C4C3C1(C)C24       2.41784    2.047760    1.520820   0.0896   84.69 -0.2331  0.0942  0.3273   982.3576  0.183096 -349.892895 -349.885226 -349.884281 -349.924371  31.811 -2051.120471 -2064.973359 -2076.827632 -1908.502108
78956    gdb_78957            CC1C2C3C4C3C1(C)N24       2.46171    2.101740    1.549850   1.7316   80.81 -0.2183  0.0836  0.3019   954.7008  0.171559 -365.934628 -365.927059 -365.926114 -365.966079  30.919 -1928.704132 -1941.730592 -1952.991868 -1792.447456
78957    gdb_78958            CC1C2C3C4C3C1(O)C24       2.49414    2.051050    1.545720   1.2555   77.25 -0.2252  0.0765  0.3016   935.1789  0.159647 -385.817925 -385.810576 -385.809632 -385.849127  30.555 -1867.742888 -1880.018847 -1890.687755 -1738.067526
78958    gdb_78959              CC1C2C3C4N3C2C14C       2.45077    2.064640    1.522990   2.0109   80.26 -0.2245  0.0791  0.3036   963.0247  0.171737 -365.937822 -365.930282 -365.929337 -365.969260  30.767 -1930.708396 -1943.753053 -1955.014330 -1794.443562
78959    gdb_78960              CC1C2C3C4N3C2C14O       2.51070    2.076510    1.542980   2.7431   72.86 -0.2281  0.0622  0.2904   917.5658  0.147902 -401.860442 -401.853052 -401.852108 -401.891839  29.750 -1745.818517 -1757.179567 -1767.255479 -1622.642893
78960    gdb_78961            CC1N2C3C4C3C1(C)C24       2.40705    2.150140    1.553220   1.6660   80.73 -0.2127  0.0835  0.2963   952.8368  0.171496 -365.927616 -365.920084 -365.919140 -365.958986  30.949 -1924.304039 -1937.353716 -1948.615620 -1787.996534
78961    gdb_78962            CC1N2C3C4C3C1(O)C24       2.47966    2.153260    1.578900   0.7913   73.42 -0.2158  0.0687  0.2844   905.6551  0.148034 -401.852039 -401.844836 -401.843892 -401.883134  29.656 -1740.545559 -1752.023953 -1762.099865 -1617.180427
78962    gdb_78963              CN1C2C3C4N3C2C14C       2.59535    2.111520    1.582520   1.6976   77.13 -0.2188  0.0728  0.2915   921.5278  0.159758 -381.975815 -381.968387 -381.967443 -382.007158  30.029 -1805.945174 -1818.170932 -1828.839840 -1675.998100
78963    gdb_78964            OC1C2C3C4C(N24)C13O       2.51709    2.168590    1.594980   0.7673   65.67 -0.2339  0.0641  0.2980   860.4452  0.124601 -437.784436 -437.777438 -437.776494 -437.815457  28.351 -1561.790835 -1571.620136 -1580.510056 -1451.494205
78964    gdb_78965            OC1C2C3C4C3C1(O)C24       2.50264    2.109410    1.568690   1.6534   69.44 -0.2284  0.0727  0.3012   885.5029  0.136153 -421.743516 -421.736384 -421.735440 -421.774609  29.347 -1684.717338 -1695.351733 -1704.834649 -1568.088515
78965    gdb_78966              OC1C2C3C4N3C2C14O       2.57280    2.117150    1.568860   1.3162   65.73 -0.2280  0.0659  0.2938   867.0284  0.124794 -437.787020 -437.780082 -437.779138 -437.817941  28.216 -1563.412318 -1573.279270 -1582.169190 -1453.052938
78966    gdb_78967              CC1C2C3C4C1CC2N34       3.02726    1.946960    1.712250   1.8487   79.27 -0.2243  0.0888  0.3131   897.6983  0.175080 -365.987336 -365.980956 -365.980012 -366.017614  27.795 -1961.778877 -1975.551444 -1986.813348 -1824.786132
78967    gdb_78968              CC1C2C3C4C2CC1N34       3.05219    1.959740    1.723830   1.6315   79.83 -0.2345  0.0937  0.3281   894.7031  0.174834 -365.984894 -365.978479 -365.977535 -366.015209  27.888 -1960.246500 -1973.997104 -1985.259008 -1823.276973
78968    gdb_78969              CC1C2C3C4C3C1CC24       2.95644    1.934020    1.692060   0.0719   83.41 -0.2516  0.0954  0.3470   920.4484  0.186563 -349.943277 -349.936776 -349.935832 -349.973609  28.761 -2082.735629 -2097.321448 -2109.176348 -1939.399396
78969    gdb_78970              CC1C2C3C4C3C1OC24       3.05277    1.980540    1.723810   1.5415   75.72 -0.2427  0.0917  0.3343   877.2078  0.162601 -385.868506 -385.862218 -385.861274 -385.898761  27.270 -1899.482921 -1912.424666 -1923.093574 -1769.213307
78970    gdb_78971              CC1C2C3CC1C1C3N21       3.22988    1.824870    1.688480   1.7784   79.34 -0.2240  0.0830  0.3070   908.7902  0.175088 -365.984940 -365.978509 -365.977565 -366.015336  27.843 -1960.275365 -1974.015930 -1985.277834 -1823.356666
78971    gdb_78972              CC1C2C3OC1C1C3N21       3.40850    1.872400    1.730850   0.4593   71.98 -0.2380  0.0788  0.3167   862.7126  0.150892 -401.910853 -401.904641 -401.903697 -401.941114  26.399 -1777.451873 -1789.552129 -1799.628041 -1653.563399
78972    gdb_78973              CN1C2C3C4C1CC2N34       3.10817    2.030450    1.774510   1.4753   76.14 -0.2124  0.0844  0.2967   860.6470  0.163306 -382.022619 -382.016399 -382.015455 -382.052760  26.937 -1835.315105 -1848.298894 -1858.967802 -1704.613766
78973    gdb_78974              OC1C2C3C4C1CC2N34       3.05574    1.992830    1.746140   0.2794   71.78 -0.2330  0.0689  0.3019   845.6530  0.151698 -401.912025 -401.905977 -401.905033 -401.942023  26.474 -1778.187314 -1790.390481 -1800.466393 -1654.133804
78974    gdb_78975              OC1C2C3C4C2CC1N34       3.08055    2.007780    1.759850   1.8474   72.19 -0.2432  0.0756  0.3188   842.3945  0.151391 -401.909832 -401.903717 -401.902773 -401.939894  26.632 -1776.811186 -1788.972311 -1799.048223 -1652.797838
78975    gdb_78976              OC1C2C3C4C3C1CC24       2.98228    1.983500    1.727910   1.7379   75.73 -0.2417  0.0836  0.3253   867.3273  0.163250 -385.868962 -385.862800 -385.861856 -385.898995  27.433 -1899.769065 -1912.789877 -1923.458785 -1769.360144
78976    gdb_78977              OC1C2C3C4C3C1OC24       3.08894    2.035450    1.764520   0.6921   68.54 -0.2405  0.0679  0.3085   824.9458  0.139163 -421.791050 -421.785054 -421.784110 -421.821052  25.966 -1714.545351 -1725.892596 -1735.375512 -1597.231916
78977    gdb_78978              OC1C2C3C4C3N2CC14       3.08742    2.016360    1.772030   1.7935   72.02 -0.2283  0.0727  0.3010   837.8438  0.151584 -401.902166 -401.896134 -401.895190 -401.932121  26.536 -1772.000702 -1784.213910 -1794.289822 -1647.920210
78978    gdb_78979              OC1C2C3CC1C1C3N21       3.28596    1.871630    1.738250   2.1161   72.13 -0.2271  0.0641  0.2912   852.3181  0.151589 -401.910654 -401.904519 -401.903575 -401.940736  26.602 -1777.326999 -1789.475573 -1799.551485 -1653.326200
78979    gdb_78980              OC1C2C3OC1C1C3N21       3.46907    1.919550    1.777090   1.5469   64.40 -0.2480  0.0648  0.3128   806.8779  0.127885 -437.836573 -437.830874 -437.829930 -437.866350  24.718 -1594.507272 -1605.151707 -1614.041627 -1483.430021
78980    gdb_78981            CC12C3C4C(C1C3O)N24       3.00726    1.765590    1.460570   0.2340   73.17 -0.2328  0.0648  0.2976   944.0539  0.148537 -401.868267 -401.861057 -401.860112 -401.899478  29.388 -1750.728775 -1762.202777 -1772.278061 -1627.436434
78981    gdb_78982            CC12C3C4C1C(O)C2N34       2.70275    1.983930    1.504390   0.9159   73.90 -0.2238  0.0628  0.2865   921.5384  0.148215 -401.857170 -401.849950 -401.849006 -401.888281  29.538 -1743.765307 -1755.233034 -1765.308946 -1620.410216
78982    gdb_78983            CC12C3C4C3C1C(O)C24       2.69123    1.939540    1.491770   1.2623   77.83 -0.2329  0.0754  0.3083   944.0594  0.159787 -385.816459 -385.809124 -385.808180 -385.847610  30.485 -1866.822960 -1879.107703 -1889.776611 -1737.115594
78983    gdb_78984            CC1C2C3C4C1C2(C)N34       2.97532    1.737990    1.441990   1.8631   80.90 -0.2239  0.0840  0.3079   997.1233  0.171772 -365.942398 -365.934832 -365.933888 -365.973890  30.797 -1933.579877 -1946.608219 -1957.870123 -1797.348928
78984    gdb_78985            CC1C2C3C4C3C2(C)C14       2.61339    1.889800    1.445240   0.1495   85.21 -0.2312  0.0915  0.3227  1006.0060  0.183054 -349.891002 -349.883274 -349.882330 -349.922551  31.914 -2049.932596 -2063.748462 -2075.603362 -1907.360041
78985    gdb_78986            CC1C2C3C4C3C2(C)N14       2.68686    1.956150    1.497240   1.4046   81.43 -0.2132  0.0842  0.2974   968.6592  0.171359 -365.928594 -365.920993 -365.920049 -365.960052  31.138 -1924.917743 -1937.924122 -1949.186026 -1788.665459
78986    gdb_78987            CC1C2C3C4C3C2(O)C14       2.69893    1.908040    1.471910   1.2835   77.62 -0.2187  0.0589  0.2776   956.0841  0.159152 -385.815604 -385.808027 -385.807083 -385.847195  30.889 -1866.286440 -1878.419326 -1889.088234 -1736.855178
78987    gdb_78988              CC1C2C3C4N3C1C24C       2.90470    1.777050    1.439210   1.8976   81.31 -0.2196  0.0849  0.3045   996.5649  0.171501 -365.936328 -365.928707 -365.927763 -365.967897  30.909 -1929.770898 -1942.764726 -1954.026630 -1793.588267
78988    gdb_78989              CC1C2C3C4N3C1C24O       3.01052    1.771310    1.451410   2.3015   73.73 -0.2124  0.0594  0.2718   948.7768  0.147744 -401.858431 -401.851033 -401.850088 -401.889835  29.842 -1744.556596 -1755.912627 -1765.987911 -1621.385365
78989    gdb_78990            CN1C2C3C4C1C2(C)N34       3.00144    1.825820    1.490110   1.4286   77.87 -0.2183  0.0727  0.2910   958.3341  0.159956 -381.978441 -381.971029 -381.970085 -382.009798  29.929 -1807.593013 -1819.828811 -1830.497719 -1677.654724
78990    gdb_78991            CN1C2C3C4C3C2(C)C14       2.85543    1.853540    1.474910   0.7185   82.01 -0.2155  0.0879  0.3035   979.3372  0.171455 -365.931761 -365.924228 -365.923283 -365.963161  30.912 -1926.905064 -1939.954114 -1951.215390 -1790.616384
78991    gdb_78992            CN1C2C3C4C3C2(O)C14       2.95052    1.852630    1.488750   1.1341   74.26 -0.2224  0.0735  0.2959   931.3476  0.147925 -401.855495 -401.848315 -401.847370 -401.886553  29.684 -1742.714230 -1754.207057 -1764.282342 -1619.325880
78992    gdb_78993            OC1C2C3C4C3C2(O)C14       2.81162    1.966590    1.533270   1.9626   70.21 -0.2194  0.0652  0.2846   889.8484  0.136539 -421.742317 -421.735458 -421.734514 -421.773061  28.947 -1683.964955 -1694.770660 -1704.253576 -1567.117131
78993    gdb_78994              OC1C2C3C4N3C1C24O       3.05417    1.801540    1.474600   1.5231   66.01 -0.2201  0.0500  0.2701   894.6362  0.124475 -437.784523 -437.777462 -437.776517 -437.815687  28.447 -1561.845428 -1571.635196 -1580.524489 -1451.638533
78994    gdb_78995           CC1C2C3C4C(C=C13)N24       3.92259    1.701230    1.514010   0.9047   81.12 -0.2091 -0.0323  0.1768   917.6356  0.148899 -364.695296 -364.688707 -364.687763 -364.725739  27.976 -1778.863768 -1790.728081 -1800.803993 -1655.345524
78995    gdb_78996             CC1C2C3C4C=C1C2C34       3.41946    1.792860    1.645960   1.3332   83.64 -0.1923 -0.0147  0.1776   905.3753  0.160852 -348.656169 -348.649550 -348.648606 -348.686662  28.528 -1902.915395 -1915.650063 -1926.318971 -1773.051152
78996    gdb_78997             CC1C2C3C4C=C1C2N34       3.50624    1.808600    1.653560   2.2535   79.60 -0.2056 -0.0292  0.1763   884.0385  0.149290 -364.699176 -364.692696 -364.691752 -364.729607  27.497 -1781.298503 -1793.231214 -1803.307126 -1657.772729
78997    gdb_78998             CC1N2C3C4C=C1C2C34       3.40001    1.894250    1.739370   1.2226   80.52 -0.1939 -0.0120  0.1819   862.3712  0.148986 -364.698332 -364.691625 -364.690681 -364.728871  28.218 -1780.768886 -1792.559152 -1802.635064 -1657.310882
78998    gdb_78999           OC1C2C3C4C(C=C13)N24       3.98583    1.713320    1.530590   1.5994   73.94 -0.2212 -0.0400  0.1812   865.7866  0.125424 -400.622613 -400.616298 -400.615354 -400.652865  26.688 -1596.921299 -1607.179816 -1616.069736 -1486.398139
78999    gdb_79000             OC1C2C3C4C=C1C2C34       3.48601    1.822460    1.666340   2.0765   76.33 -0.2030 -0.0243  0.1787   854.1687  0.137684 -384.584803 -384.578627 -384.577683 -384.614888  26.982 -1721.799355 -1733.034276 -1742.517192 -1604.794027
79000    gdb_79001             OC1C2C3C4C=C1C2N34       3.59447    1.853700    1.685430   2.9289   73.14 -0.2078 -0.0278  0.1800   830.7493  0.125724 -400.624889 -400.618612 -400.617668 -400.655188  26.284 -1598.349509 -1608.631872 -1617.521792 -1487.855842
79001    gdb_79002             OC1C2C3C4N=C1N2C34       3.67818    1.928370    1.740870   2.5801   67.44 -0.2311 -0.0430  0.1881   798.0199  0.114619 -416.693172 -416.687377 -416.686432 -416.723029  24.745 -1492.593535 -1502.289176 -1510.585473 -1388.199883
79002    gdb_79003             CC1C2C3C4C=CC13C24       3.73927    1.647920    1.399770   0.2406   83.56 -0.2158  0.0060  0.2217   975.2971  0.160408 -348.648637 -348.641886 -348.640942 -348.679262  28.822 -1898.188997 -1910.840834 -1921.509742 -1768.407586
79003    gdb_79004             CC1C2C3C4C=CC13N24       3.85621    1.670340    1.425250   1.6771   79.67 -0.2184 -0.0068  0.2116   949.9578  0.148728 -364.687536 -364.680893 -364.679948 -364.718086  28.065 -1773.994298 -1785.824726 -1795.900010 -1650.543198
79004    gdb_79005             CC1C2C3N4C=NC13C24       3.89871    1.699270    1.446900   1.8488   74.73 -0.2348 -0.0234  0.2114   921.5005  0.136951 -380.730756 -380.724234 -380.723290 -380.761273  27.100 -1652.511066 -1663.528242 -1673.011158 -1535.416632
79005    gdb_79006             CC1N2C3C4C=CC13C24       3.89009    1.660370    1.418380   1.6590   79.68 -0.2218 -0.0027  0.2191   950.7609  0.148467 -364.677738 -364.671059 -364.670115 -364.708308  28.226 -1767.845965 -1779.653802 -1789.729714 -1644.407415
79006    gdb_79007             CN1C2C3C4C=CC13C24       3.81374    1.730830    1.461670   1.0995   80.10 -0.2113 -0.0011  0.2102   929.3930  0.148301 -364.669768 -364.663146 -364.662201 -364.700230  28.211 -1762.844718 -1774.688323 -1784.763608 -1639.338397
79007    gdb_79008             OC1C2C3C4C=CC13C24       3.83492    1.651690    1.405040   1.3901   75.76 -0.2227 -0.0014  0.2213   926.0379  0.137157 -384.574627 -384.568209 -384.567264 -384.604978  27.444 -1715.413823 -1726.496887 -1735.979176 -1598.575412
79008    gdb_79009             OC1C2C3C4C=CC13N24       3.92299    1.704790    1.446760   1.1560   72.38 -0.2212 -0.0084  0.2128   895.4810  0.125178 -400.610811 -400.604393 -400.603449 -400.641204  26.844 -1589.515438 -1599.709321 -1608.599241 -1479.080756
79009    gdb_79010             OC1C2C3N4C=NC13C24       4.03524    1.711150    1.462120   1.5897   67.42 -0.2347 -0.0263  0.2085   869.9870  0.113556 -416.655474 -416.649245 -416.648301 -416.685762  25.731 -1468.937701 -1478.361003 -1486.657927 -1364.814505
79010    gdb_79011              CC1C2C3C4C1C2CN34       3.66547    1.704070    1.551960   1.7416   80.13 -0.2345  0.0937  0.3282   937.6879  0.174990 -365.988711 -365.982242 -365.981298 -366.019122  27.898 -1962.641702 -1976.358421 -1987.620325 -1825.732415
79011    gdb_79012              CC1C2C3C4CC2C1C34       3.59742    1.681360    1.524330   0.0112   84.19 -0.2536  0.0958  0.3495   964.5084  0.186618 -349.950101 -349.943505 -349.942561 -349.980569  28.837 -2087.017750 -2101.543956 -2113.398856 -1943.766858
79012    gdb_79013              CC1C2C3C4CC2C1N34       3.69687    1.721280    1.556890   1.6177   80.58 -0.2312  0.0981  0.3293   935.7776  0.174893 -365.992752 -365.986235 -365.985290 -366.023214  27.985 -1965.177465 -1978.864064 -1990.125341 -1828.300182
79013    gdb_79014              CC1C2C3C4OC2C1C34       3.73743    1.701310    1.558330   1.4237   75.97 -0.2365  0.0920  0.3285   917.6722  0.162625 -385.871801 -385.865481 -385.864537 -385.902123  27.285 -1901.550563 -1914.472228 -1925.141136 -1771.322993
79014    gdb_79015              CN1C2C3C4C1C2CN34       3.75777    1.768140    1.602980   0.7661   76.67 -0.2056  0.0875  0.2931   900.1063  0.163123 -382.018595 -382.012283 -382.011339 -382.048848  27.090 -1832.790009 -1845.716067 -1856.384975 -1702.158951
79015    gdb_79016              CN1C2C3C4OC2C1C34       3.83212    1.767840    1.611710   1.6657   72.66 -0.2236  0.0892  0.3127   879.8199  0.150814 -401.904718 -401.898571 -401.897627 -401.934871  26.422 -1773.602105 -1785.743149 -1795.819061 -1649.645860
79016    gdb_79017              OC1C2C3C4C1C2CN34       3.71658    1.739280    1.581140   0.8401   72.42 -0.2447  0.0804  0.3251   881.9316  0.151841 -401.916970 -401.910913 -401.909969 -401.947023  26.400 -1781.290346 -1793.487865 -1803.563777 -1657.271349
79017    gdb_79018              OC1C2C3C4CC2C1C34       3.64207    1.719660    1.555100   1.6986   76.27 -0.2466  0.0867  0.3333   907.3159  0.163459 -385.878789 -385.872598 -385.871654 -385.908903  27.364 -1905.935596 -1918.938210 -1929.607118 -1775.577504
79018    gdb_79019              OC1C2C3C4CC2C1N34       3.74027    1.769380    1.595400   2.2692   72.66 -0.2416  0.0928  0.3344   876.9196  0.151850 -401.921717 -401.915661 -401.914717 -401.951758  26.393 -1784.269131 -1796.467278 -1806.543190 -1660.242604
79019    gdb_79020              OC1C2C3C4CN2C1C34       3.71725    1.777650    1.598960   1.0469   73.08 -0.2351  0.0751  0.3102   877.1863  0.151397 -401.913383 -401.907118 -401.906174 -401.943633  26.815 -1779.039471 -1791.106469 -1801.182381 -1655.144094
79020    gdb_79021              OC1C2C3C4OC2C1C34       3.78992    1.735090    1.586450   1.1552   68.28 -0.2452  0.0814  0.3266   862.4578  0.139395 -421.798538 -421.792600 -421.791656 -421.828531  25.858 -1719.244138 -1730.627779 -1740.110695 -1601.925055
79021    gdb_79022              CC1C2C3C4CC4C2C13       4.54368    1.305550    1.247530   0.1769   85.65 -0.2476  0.1002  0.3478  1097.0397  0.185230 -349.897176 -349.890178 -349.889233 -349.928081  29.963 -2053.806837 -2068.080784 -2079.935056 -1910.830166
79022    gdb_79023              CC1C2C3C4CC4C2N13       4.56090    1.359230    1.301320   1.5545   82.38 -0.2185  0.0906  0.3091  1054.0079  0.173506 -365.928430 -365.921529 -365.920585 -365.959267  29.247 -1924.814832 -1938.260467 -1949.522371 -1788.172864
79023    gdb_79024              CC1C2C3C4CC4N2C13       4.66011    1.342210    1.281460   1.4246   82.14 -0.2233  0.0953  0.3185  1062.2024  0.173127 -365.926303 -365.919384 -365.918439 -365.957148  29.377 -1923.480120 -1936.914460 -1948.175737 -1786.843173
79024    gdb_79025              CC1C2C3C4CN4C2C13       4.73210    1.322660    1.272840   1.4970   82.00 -0.2278  0.0931  0.3209  1064.3998  0.173597 -365.937333 -365.930484 -365.929540 -365.968133  29.010 -1930.401544 -1943.879810 -1955.141714 -1793.736359
79025    gdb_79026              CC1C2C3C4NC4C2N13       4.66212    1.363090    1.301460   2.9387   79.03 -0.2100  0.0727  0.2827  1034.0562  0.161767 -381.960378 -381.953576 -381.952632 -381.991183  28.544 -1796.258318 -1808.876896 -1819.545804 -1665.973644
79026    gdb_79027              CC1C2C3C4OC4C2C13       4.63634    1.328010    1.265040   1.9612   77.73 -0.2501  0.0767  0.3267  1048.0470  0.161058 -385.819029 -385.812261 -385.811317 -385.849833  28.405 -1868.435658 -1881.076199 -1891.745107 -1738.510547
79027    gdb_79028              CC1C2C3C4OC4C2N13       4.69577    1.371470    1.307890   3.3062   74.59 -0.2253  0.0665  0.2918  1012.0426  0.149088 -401.842597 -401.835901 -401.834957 -401.873362  27.759 -1734.620619 -1746.417160 -1756.493072 -1611.048409
79028    gdb_79029              CN1C2C3C4CC4C2C13       4.66370    1.345960    1.284630   1.2018   82.38 -0.2074  0.0970  0.3044  1056.2327  0.173047 -365.921402 -365.914497 -365.913553 -365.952212  29.380 -1920.404698 -1933.847824 -1945.109728 -1783.745788
79029    gdb_79030              CN1C2C3C4CN4C2C13       4.73049    1.383190    1.314970   0.7321   78.72 -0.2077  0.0894  0.2971  1020.8854  0.161395 -381.960396 -381.953625 -381.952680 -381.991128  28.458 -1796.269613 -1808.907644 -1819.575925 -1665.939131
79030    gdb_79031              CN1C2C3C4NC4C2C13       4.72774    1.362820    1.298270   2.1433   78.88 -0.2079  0.0820  0.2900  1029.0397  0.161628 -381.960606 -381.953846 -381.952901 -381.991334  28.551 -1796.401390 -1809.046324 -1819.714604 -1666.068398
79031    gdb_79032              CN1C2C3C4OC4C2C13       4.76454    1.369390    1.302620   1.8638   74.51 -0.2157  0.0682  0.2839  1007.9358  0.148842 -401.842618 -401.835946 -401.835002 -401.873322  27.823 -1734.633796 -1746.445398 -1756.521310 -1611.023308
79032    gdb_79033              OC1C2C3C4CC4C2C13       4.64318    1.316430    1.257830   1.6742   77.68 -0.2459  0.0752  0.3211  1038.7658  0.161753 -385.823394 -385.816677 -385.815733 -385.854048  28.756 -1871.174735 -1883.847279 -1894.516187 -1741.155497
79033    gdb_79034              OC1C2C3C4CC4N2C13       4.72549    1.372060    1.307980   1.3073   74.48 -0.2260  0.0727  0.2987   998.4047  0.149667 -401.851251 -401.844625 -401.843681 -401.881823  28.100 -1740.051082 -1751.891549 -1761.967461 -1616.357762
79034    gdb_79035              OC1C2C3C4CN4C2C13       4.79312    1.351800    1.298970   1.0937   74.46 -0.2302  0.0787  0.3089  1000.4080  0.150152 -401.863402 -401.856867 -401.855923 -401.893910  27.713 -1747.675943 -1759.573514 -1769.649426 -1623.942464
79035    gdb_79036              OC1C2C3C4NC4C2C13       4.66272    1.351340    1.286480   2.5642   74.53 -0.2272  0.0820  0.3092  1005.3137  0.150365 -401.863102 -401.856551 -401.855607 -401.893641  27.850 -1747.487691 -1759.375221 -1769.451133 -1623.773664
79036    gdb_79037              OC1C2C3C4OC4C2C13       4.69611    1.359310    1.292320   3.0485   70.21 -0.2504  0.0751  0.3255   983.4685  0.137605 -421.745648 -421.739192 -421.738248 -421.776156  27.108 -1686.055187 -1697.113778 -1706.596694 -1569.059272
79037    gdb_79038              CC1C2C3C4CCC13C24       3.51078    1.581690    1.344350   0.1926   86.43 -0.2606  0.0950  0.3556  1036.4136  0.184861 -349.881826 -349.874739 -349.873795 -349.912845  29.931 -2044.174573 -2058.392672 -2070.247572 -1901.269439
79038    gdb_79039              CC1C2C3C4CCC13N24       3.62436    1.603540    1.369340   1.6237   82.71 -0.2258  0.0825  0.3084  1009.7183  0.173089 -365.922055 -365.915053 -365.914109 -365.953014  29.260 -1920.814462 -1934.196719 -1945.458623 -1784.249050
79039    gdb_79040              CC1C2C3C4COC13C24       3.56913    1.652320    1.394060   1.3117   78.79 -0.2282  0.0859  0.3141   979.7060  0.160481 -385.793159 -385.786307 -385.785363 -385.823999  28.655 -1852.202000 -1864.789831 -1875.458739 -1722.299479
79040    gdb_79041              CC1C2C3C4OCC13C24       3.67755    1.590040    1.364800   1.7917   78.79 -0.2368  0.0832  0.3200   988.6132  0.160952 -385.797204 -385.790408 -385.789464 -385.828005  28.402 -1854.740274 -1867.363245 -1878.032153 -1724.813281
79041    gdb_79042              CC1C2C3N4CCC13C24       3.62944    1.600380    1.363910   1.6803   82.30 -0.2145  0.0811  0.2957  1008.8701  0.173098 -365.910181 -365.903212 -365.902268 -365.941110  29.215 -1913.363420 -1926.766384 -1938.028289 -1776.779183
79042    gdb_79043              CC1N2C3C4CCC13C24       3.63443    1.593910    1.360660   1.9129   82.57 -0.2178  0.0875  0.3053  1012.2930  0.172992 -365.911087 -365.904072 -365.903128 -365.942054  29.347 -1913.931943 -1927.306042 -1938.567946 -1777.371552
79043    gdb_79044              CC1N2C3C4COC13C24       3.70094    1.658440    1.407540   0.6862   75.16 -0.2360  0.0796  0.3156   957.4066  0.148584 -401.822969 -401.816192 -401.815248 -401.853759  28.034 -1722.303872 -1734.049585 -1744.125497 -1598.747350
79044    gdb_79045              CC1N2C3C4OCC13C24       3.81517    1.601650    1.381690   1.7772   75.11 -0.2291  0.0776  0.3068   964.7366  0.148909 -401.823501 -401.816770 -401.815826 -401.854253  27.866 -1722.637707 -1734.412286 -1744.488198 -1599.057339
79045    gdb_79046              CN1C2C3C4CCC13C24       3.56680    1.663770    1.404560   1.2296   82.84 -0.2089  0.0851  0.2939   988.1127  0.172826 -365.903967 -365.897024 -365.896080 -365.934802  29.297 -1909.464079 -1922.883359 -1934.145263 -1772.820857
79046    gdb_79047              CN1C2C3C4OCC13C24       3.73627    1.672880    1.426700   1.3266   75.29 -0.2195  0.0706  0.2901   941.2423  0.148829 -401.817110 -401.810446 -401.809502 -401.847743  27.804 -1718.627297 -1730.443919 -1740.519831 -1594.972256
79047    gdb_79048              CN1C2C3N4CCC13C24       3.68576    1.681640    1.423130   1.3658   78.81 -0.2093  0.0648  0.2741   962.0541  0.160906 -381.929482 -381.922639 -381.921695 -381.960248  28.628 -1776.870800 -1789.463650 -1800.132558 -1646.561653
79048    gdb_79049              OC1C2C3C4CCC13C24       3.59500    1.585060    1.349540   1.5725   78.63 -0.2505  0.0702  0.3207   986.3090  0.161629 -385.808032 -385.801281 -385.800337 -385.838769  28.562 -1861.534941 -1874.186150 -1884.855058 -1731.567787
79049    gdb_79050              OC1C2C3C4CCC13N24       3.68415    1.634720    1.389300   1.0034   75.43 -0.2293  0.0660  0.2953   954.3743  0.149558 -401.845649 -401.838881 -401.837937 -401.876439  28.041 -1736.535776 -1748.287137 -1758.363049 -1612.979254
79050    gdb_79051              OC1C2C3C4COC13C24       3.66099    1.654450    1.398670   2.3968   71.12 -0.2368  0.0624  0.2992   930.7514  0.137203 -421.718876 -421.712372 -421.711428 -421.749422  27.260 -1669.255516 -1680.283987 -1689.766903 -1552.283446
79051    gdb_79052              OC1C2C3C4OCC13C24       3.77628    1.590650    1.368830   0.8208   71.20 -0.2442  0.0611  0.3054   939.1909  0.137707 -421.723326 -421.716883 -421.715939 -421.753830  27.002 -1672.047931 -1683.114680 -1692.597596 -1555.049506
79052    gdb_79053              OC1C2C3N4CCC13C24       3.68955    1.635190    1.386200   1.8058   75.04 -0.2164  0.0725  0.2889   952.1890  0.149633 -401.835231 -401.828519 -401.827575 -401.865964  27.942 -1729.998387 -1741.784889 -1751.860801 -1606.406097
79053    gdb_79054             CC1=CC2C3C(O)C1N23       2.51447    1.908240    1.439950   1.7026   75.23 -0.2160  0.0001  0.2160   963.0293  0.148986 -401.912394 -401.904928 -401.903984 -401.943963  29.957 -1778.418864 -1789.732224 -1799.808136 -1655.351172
79054    gdb_79055               CC1=CC2C3C2C1C3O       2.75204    1.655870    1.215050   1.2872   80.02 -0.2101  0.0205  0.2306  1061.9866  0.160029 -385.860554 -385.852841 -385.851897 -385.892316  31.164 -1894.492969 -1906.540514 -1917.209422 -1765.169012
79055    gdb_79056             CC1C2C3C=C(C)C1C23       2.40328    1.850040    1.398420   0.3233   86.76 -0.2079  0.0249  0.2328  1038.4167  0.183551 -349.937920 -349.929929 -349.928984 -349.969879  32.449 -2079.374063 -2093.024894 -2104.879167 -1937.058787
79056    gdb_79057             CC1C2C3C=C(C)C1N23       2.41792    1.883260    1.401470   1.8704   82.59 -0.2056  0.0102  0.2157  1018.8234  0.172187 -365.982548 -365.974677 -365.973732 -366.014473  31.453 -1958.774364 -1971.611315 -1982.872592 -1822.815126
79057    gdb_79058             CN1C2C3C=C(C)C1C23       2.53768    1.885430    1.449990   0.4607   84.22 -0.1997  0.0169  0.2166   996.4491  0.171538 -365.971254 -365.963375 -365.962431 -366.003100  31.714 -1951.687277 -1964.519208 -1975.781112 -1815.678466
79058    gdb_79059             CC1=CC2C3C(O)C2C13       5.03135    1.141350    1.052770   1.6494   80.60 -0.2114  0.0108  0.2221  1178.9225  0.159694 -385.836157 -385.828435 -385.827491 -385.867923  31.113 -1879.183632 -1891.225530 -1901.894438 -1749.862185
79059    gdb_79060             CC1C2C3C=C(C)C2C13       4.94933    1.131310    1.045530   0.2645   88.71 -0.2071  0.0170  0.2242  1240.8635  0.183099 -349.910111 -349.902079 -349.901135 -349.942175  32.343 -2061.923665 -2075.548768 -2087.403668 -1919.674278
79060    gdb_79061             CC1C2C3C=C(C)C2N13       5.04468    1.163800    1.076300   1.5629   85.07 -0.2075  0.0039  0.2114  1201.4753  0.171357 -365.940740 -365.932768 -365.931824 -365.972798  31.681 -1932.539467 -1945.313041 -1956.574945 -1796.663689
79061    gdb_79062             CC12C=CC3C(C13)C2O       2.18419    1.969740    1.695140   1.5522   78.48 -0.2262  0.0083  0.2345   944.1205  0.160158 -385.867483 -385.859966 -385.859021 -385.898774  31.261 -1898.840979 -1911.011516 -1921.679797 -1769.221465
79062    gdb_79063             CC12C=CC3C(C1O)N23       2.15971    2.051660    1.703230   1.6505   75.15 -0.2132  0.0049  0.2181   924.8929  0.148106 -401.907980 -401.900364 -401.899420 -401.939458  30.721 -1775.649040 -1786.868273 -1796.944185 -1652.524244
79063    gdb_79064             CC12N=CN3C(C13)C2O       2.27252    2.077150    1.739640   1.4780   70.28 -0.2414 -0.0183  0.2231   889.6638  0.136615 -417.967053 -417.959728 -417.958784 -417.998277  29.467 -1664.113707 -1674.626366 -1684.109282 -1547.206898
79064    gdb_79065             CC1C2C3C=CC1(C)C23       2.11712    1.951090    1.653620   0.3834   85.95 -0.2169  0.0192  0.2361   996.5155  0.183088 -349.935839 -349.927856 -349.926911 -349.967552  32.916 -2078.068217 -2091.724068 -2103.578340 -1935.598574
79065    gdb_79066             CC1C2C3C=CC1(C)N23       2.12246    2.011130    1.677980   1.6293   81.97 -0.2108  0.0045  0.2153   972.1892  0.171592 -365.982698 -365.974829 -365.973885 -366.014368  31.987 -1958.868490 -1971.706697 -1982.968601 -1822.749238
79066    gdb_79067             CC1C2C3C=CC1(O)C23       2.12388    1.993980    1.679710   1.1255   78.47 -0.2243  0.0139  0.2382   949.9188  0.159174 -385.860329 -385.852450 -385.851506 -385.892132  31.929 -1894.351780 -1906.295158 -1916.964066 -1765.053550
79067    gdb_79068               CC1C2C3N2C=NC13C       2.19366    2.065040    1.698670   1.8615   77.68 -0.2404 -0.0047  0.2357   940.8524  0.159803 -382.037938 -382.030210 -382.029266 -382.069543  30.986 -1844.927916 -1856.965421 -1867.634329 -1715.145249
79068    gdb_79069             CC1N2C3C=CC1(C)C23       2.16387    1.980290    1.684970   1.5280   82.40 -0.2228  0.0041  0.2270   969.2295  0.171323 -365.975105 -365.967228 -365.966284 -366.006738  32.146 -1954.103814 -1966.937001 -1978.198905 -1817.961344
79069    gdb_79070             CC1N2C3C=CC1(O)C23       2.19210    2.018020    1.712650   2.1986   75.22 -0.2264 -0.0053  0.2211   920.7770  0.147739 -401.900822 -401.893268 -401.892324 -401.932161  30.912 -1771.157330 -1782.415469 -1792.491381 -1647.945311
79070    gdb_79071             CN1C2C3C=CC1(C)C23       2.24478    1.992040    1.730910   0.3655   83.58 -0.2036  0.0130  0.2166   952.1648  0.171035 -365.972563 -365.964713 -365.963769 -366.004102  32.268 -1952.508686 -1965.358816 -1976.620720 -1816.307230
79071    gdb_79072             OC1C2C3C=CC1(O)C23       2.21286    2.007450    1.705990   1.2525   71.67 -0.2258  0.0109  0.2367   900.5097  0.136248 -421.789711 -421.782391 -421.781447 -421.820817  30.277 -1713.705116 -1724.221540 -1733.704456 -1597.084451
79072    gdb_79073             CC12C3C(N)C1N=CN23       2.40579    1.948060    1.472300   2.1290   74.73 -0.2391 -0.0034  0.2357   962.2903  0.149465 -398.082337 -398.074732 -398.073788 -398.113938  30.244 -1724.184516 -1735.410025 -1745.485937 -1600.776714
79073    gdb_79074             CC12C3C(O)C1N=CN23       2.41159    1.956110    1.473300   1.1917   71.17 -0.2385 -0.0089  0.2296   942.2576  0.136657 -417.961708 -417.954241 -417.953297 -417.993225  29.510 -1660.759672 -1671.183224 -1680.666140 -1544.036723
79074    gdb_79075             CC12C3C=CC1C(O)C23       2.32412    1.877320    1.424980   0.9048   79.59 -0.2164  0.0157  0.2321   997.9452  0.159964 -385.861034 -385.853316 -385.852372 -385.892677  31.391 -1894.794173 -1906.838581 -1917.507489 -1765.395543
79075    gdb_79076               CC1C2C3C=CC1C23C       2.65751    1.677810    1.423370   0.5392   86.61 -0.2152  0.0198  0.2349  1045.1552  0.183442 -349.937868 -349.929832 -349.928888 -349.969754  32.722 -2079.341433 -2092.964026 -2104.818926 -1936.980348
79076    gdb_79077               CC1C2C3C=CC1C23O       2.67696    1.710690    1.439330   0.8435   79.19 -0.2187  0.0174  0.2361   992.7128  0.159943 -385.860355 -385.852719 -385.851775 -385.891806  31.483 -1894.368095 -1906.463958 -1917.132866 -1764.848982
79077    gdb_79078               CC1C2N3C=NC1C23C       2.91986    1.691980    1.468510   2.0635   78.24 -0.2401 -0.0038  0.2363   990.4700  0.160070 -382.040104 -382.032288 -382.031344 -382.071924  30.877 -1846.287100 -1858.269385 -1868.938293 -1716.639348
79078    gdb_79079               CN1C2C3C=CC1C23C       2.74446    1.739750    1.474970   0.5300   84.16 -0.2013  0.0118  0.2131  1003.6646  0.171393 -365.972018 -365.964092 -365.963148 -366.003779  32.049 -1952.166694 -1964.969132 -1976.231036 -1816.104545
79079    gdb_79080               OC1C2C3C=CC1C23O       2.72592    1.746870    1.471240   2.3261   71.66 -0.2278  0.0066  0.2345   935.9160  0.136958 -421.791091 -421.783922 -421.782978 -421.822125  29.835 -1714.571079 -1725.182256 -1734.665172 -1597.905233
79080    gdb_79081             CC12C=CC3C1C(O)C23       3.03404    1.760380    1.297010   1.3587   79.54 -0.2163  0.0087  0.2250   997.0306  0.159510 -385.831402 -385.823815 -385.822871 -385.862723  31.432 -1876.199827 -1888.326438 -1898.995346 -1746.599138
79081    gdb_79082             CC1C2C3C=CC2(C)C13       2.84774    1.686800    1.228040   0.2248   86.97 -0.2151  0.0099  0.2249  1086.5346  0.182849 -349.905516 -349.897562 -349.896618 -349.937276  32.785 -2059.040262 -2072.714310 -2084.569210 -1916.600111
79082    gdb_79083             CC1C2C3C=CC2(C)N13       2.91016    1.748200    1.269610   1.5151   83.31 -0.2097 -0.0030  0.2066  1047.9054  0.171125 -365.936825 -365.928945 -365.928001 -365.968555  32.133 -1930.082770 -1942.914074 -1954.175978 -1794.001168
79083    gdb_79084             CC1C2C3C=CC2(O)C13       2.94192    1.704930    1.250170   1.2328   79.36 -0.2209  0.0047  0.2256  1034.8841  0.159325 -385.832665 -385.825033 -385.824089 -385.864098  31.548 -1876.992371 -1889.090744 -1899.759652 -1747.461963
79084    gdb_79085             CN1C2C3C=CC2(C)C13       2.96095    1.775560    1.287060   1.0578   83.96 -0.2015  0.0021  0.2036  1028.9119  0.170249 -365.923392 -365.915248 -365.914303 -365.955833  32.402 -1921.653441 -1934.319083 -1945.580359 -1786.017998
79085    gdb_79086             CN1C2C3C=CC2(O)C13       3.12205    1.805770    1.326810   1.9189   76.49 -0.2004 -0.0046  0.1958   971.6060  0.146927 -401.854494 -401.846875 -401.845931 -401.885901  31.105 -1742.086093 -1753.303444 -1763.379356 -1618.916744
79086    gdb_79087             OC1C2C3C=CC2(O)C13       2.97264    1.746440    1.272500   2.1737   71.79 -0.2208  0.0039  0.2246   975.2310  0.135899 -421.758920 -421.751596 -421.750652 -421.790059  30.270 -1694.383487 -1704.897400 -1714.380316 -1577.783529
79087    gdb_79088             CC12C(O)C3C1C=CC23       2.92448    1.625140    1.386580   1.3774   79.04 -0.2186  0.0037  0.2223   999.6866  0.159525 -385.837336 -385.829606 -385.828662 -385.868919  31.475 -1879.923465 -1891.960343 -1902.629251 -1750.487184
79088    gdb_79089               CC1C2C3C=CC2C13C       2.89824    1.599480    1.368370   0.3246   86.86 -0.2152  0.0100  0.2253  1053.4441  0.182941 -349.911065 -349.903074 -349.902130 -349.942874  32.692 -2062.522309 -2076.173140 -2088.028040 -1920.112907
79089    gdb_79090               CC1C2C3C=CC2C13O       3.00328    1.605370    1.386200   1.5185   79.51 -0.2146  0.0110  0.2256  1009.3491  0.159368 -385.838310 -385.830534 -385.829589 -385.869984  31.543 -1880.534659 -1892.542671 -1903.210952 -1751.155481
79090    gdb_79091               CC1N2C3C=CC2C13C       2.86250    1.659270    1.387580   1.8364   82.96 -0.2103 -0.0033  0.2070  1028.1885  0.171254 -365.941264 -365.933342 -365.932398 -365.973059  32.027 -1932.868282 -1945.673231 -1956.935135 -1796.827468
79091    gdb_79092               CC1N2C3C=CC2C13O       2.96521    1.664820    1.405110   1.7579   75.99 -0.2219 -0.0036  0.2183   983.7300  0.147746 -401.871259 -401.863574 -401.862629 -401.902894  30.792 -1752.606282 -1763.782217 -1773.857501 -1629.580005
79092    gdb_79093               OC1C2C3C=CC2C13O       3.05472    1.647260    1.422510   2.0079   72.08 -0.2149  0.0106  0.2255   949.4600  0.136149 -421.765702 -421.758326 -421.757382 -421.796946  30.105 -1698.639253 -1709.120535 -1718.603451 -1582.105184
79093    gdb_79094             CC1C2C3C(CC2=O)N13       2.46636    1.897380    1.499660   1.3518   74.01 -0.2343 -0.0199  0.2144   946.3117  0.148791 -401.930297 -401.922944 -401.921999 -401.961936  29.282 -1789.653158 -1801.037426 -1811.112711 -1666.629391
79094    gdb_79095             CC1C2C3C1C(=O)CN23       2.78705    1.700630    1.269250   2.5780   74.87 -0.2334 -0.0160  0.2175  1017.8661  0.148887 -401.930987 -401.923718 -401.922774 -401.962543  29.040 -1790.086139 -1801.523118 -1811.599030 -1667.010289
79095    gdb_79096             CC1C2C3CC(=O)C1C23       2.36216    1.918470    1.464850   3.0198   77.65 -0.2321 -0.0101  0.2220   974.5108  0.160611 -385.893651 -385.886180 -385.885236 -385.925386  30.057 -1915.261634 -1927.461037 -1938.129945 -1785.920734
79096    gdb_79097             CC1C2C3CC(=O)C1N23       2.37668    1.964720    1.471200   2.7410   73.95 -0.2397 -0.0240  0.2157   953.3969  0.148904 -401.935939 -401.928534 -401.927590 -401.967709  29.217 -1793.193564 -1804.545202 -1814.621114 -1670.252000
79097    gdb_79098             CC1C2C3CC(=O)N1C23       2.43565    2.072000    1.533320   3.8427   74.09 -0.2384 -0.0090  0.2294   924.4683  0.148857 -401.931638 -401.924377 -401.923433 -401.963103  29.128 -1790.494648 -1801.936647 -1812.012559 -1667.361694
79098    gdb_79099             CC1C2C3NC(=O)C1C23       2.44520    2.004270    1.497230   3.7803   74.16 -0.2287  0.0270  0.2557   936.8272  0.149728 -401.958632 -401.951327 -401.950382 -401.990078  29.458 -1807.433625 -1818.848014 -1828.923299 -1684.288749
79099    gdb_79100             CC1C2C3NC(=O)N1C23       2.53106    2.128490    1.564660   4.6696   70.41 -0.2273  0.0236  0.2510   891.4890  0.137713 -417.991765 -417.984590 -417.983646 -418.023052  28.699 -1679.620710 -1690.227494 -1699.710410 -1562.753434
79100    gdb_79101             CC1C2C3OC(=N)C1C23       2.48243    1.992920    1.515990   2.9925   75.48 -0.2445  0.0243  0.2689   937.0340  0.149658 -401.935878 -401.928730 -401.927785 -401.967237  28.886 -1793.155286 -1804.668193 -1814.743478 -1669.955816
79101    gdb_79102             CC1C2C3OC(=N)N1C23       2.55488    2.113550    1.585260   3.7785   71.73 -0.2444  0.0217  0.2661   892.3441  0.137684 -417.966810 -417.959860 -417.958915 -417.997934  28.026 -1663.961223 -1674.709197 -1684.191485 -1546.991663
79102    gdb_79103             CC1C2C3OC(=O)C1C23       2.48619    2.018460    1.524180   4.3042   70.22 -0.2611  0.0079  0.2689   915.6685  0.137528 -421.837461 -421.830475 -421.829531 -421.868721  27.918 -1743.668671 -1754.394682 -1763.877598 -1627.144642
79103    gdb_79104             CC1C2C3OC(=O)N1C23       2.56182    2.149440    1.594820   4.7304   66.53 -0.2555  0.0064  0.2619   870.6872  0.125527 -437.870117 -437.863301 -437.862357 -437.901182  27.089 -1615.556433 -1625.499941 -1634.389861 -1505.287414
79104    gdb_79105             CN1C2C3CC(=O)C1C23       2.47429    1.970610    1.516930   2.7987   74.99 -0.2104 -0.0176  0.1928   934.0478  0.148685 -401.923214 -401.915863 -401.914919 -401.954846  29.227 -1785.208512 -1796.594035 -1806.669947 -1662.180352
79105    gdb_79106             CN1C2C3NC(=O)C1C23       2.57286    2.055200    1.553510   3.6429   71.61 -0.2081  0.0175  0.2256   896.0626  0.137822 -417.988503 -417.981338 -417.980393 -418.019848  28.559 -1677.573775 -1688.186835 -1697.669124 -1560.742895
79106    gdb_79107             CN1C2C3OC(=N)C1C23       2.60613    2.043460    1.571170   2.6623   72.78 -0.2156  0.0140  0.2296   897.1645  0.137716 -417.964702 -417.957687 -417.956743 -417.995927  28.056 -1662.638434 -1673.345620 -1682.828536 -1545.732252
79107    gdb_79108             CN1C2C3OC(=O)C1C23       2.61177    2.067790    1.579540   3.7216   67.60 -0.2257 -0.0025  0.2232   876.2973  0.125559 -437.865501 -437.858621 -437.857677 -437.896682  27.104 -1612.659852 -1622.563199 -1631.453119 -1502.463624
79108    gdb_79109             OC1C2C3C1C(=O)CN23       2.86602    1.703620    1.275820   1.5150   67.87 -0.2381 -0.0221  0.2160   968.6025  0.125130 -437.851940 -437.844894 -437.843950 -437.883340  27.917 -1604.150202 -1613.949383 -1622.839303 -1494.091399
79109    gdb_79110             OC1C2C3CC(=O)C1C23       2.48711    1.929480    1.519660   2.8029   70.68 -0.2323 -0.0100  0.2222   917.8048  0.137308 -421.823465 -421.816358 -421.815414 -421.854855  28.632 -1734.886055 -1745.536138 -1755.019054 -1618.443602
79110    gdb_79111             OC1C2C3CC(=O)C1N23       2.50400    1.968840    1.527090   2.1498   67.16 -0.2435 -0.0243  0.2192   897.4021  0.125561 -437.863770 -437.856738 -437.855793 -437.895153  27.806 -1611.573634 -1621.381600 -1630.270892 -1501.504163
79111    gdb_79112             OC1C2C3NC(=O)C1C23       2.55832    2.037500    1.548130   3.2806   67.14 -0.2310  0.0224  0.2534   881.1963  0.126391 -437.887288 -437.880319 -437.879375 -437.918463  27.985 -1626.331391 -1636.178889 -1645.068809 -1516.131397
79112    gdb_79113             OC1C2C3OC(=N)C1C23       2.57227    1.996300    1.541730   3.3917   68.31 -0.2539  0.0146  0.2685   890.1559  0.126429 -437.864664 -437.857895 -437.856951 -437.895755  27.416 -1612.134627 -1622.107627 -1630.997547 -1501.881923
79113    gdb_79114             OC1C2C3OC(=O)C1C23       2.57684    2.044820    1.555850   4.5520   63.47 -0.2594  0.0066  0.2660   867.2703  0.114016 -457.764317 -457.757629 -457.756684 -457.795326  26.588 -1561.436920 -1570.572196 -1578.868492 -1457.870324
79114    gdb_79115               CC1C2C3C1N2CC3=O       3.96537    1.325030    1.131810   2.5318   76.48 -0.2231 -0.0174  0.2057  1097.2049  0.148713 -401.906297 -401.899075 -401.898131 -401.937788  28.918 -1774.592942 -1786.059414 -1796.135326 -1651.476304
79115    gdb_79116             CC1C2C3CC(=O)C2C13       4.75070    1.192350    1.086590   3.3152   80.13 -0.2310 -0.0080  0.2230  1147.2645  0.160737 -385.877339 -385.870020 -385.869076 -385.908902  29.552 -1905.025708 -1917.320492 -1927.989400 -1775.576876
79116    gdb_79117             CC1C2C3CC(=O)C2N13       4.85164    1.226250    1.117960   3.5545   76.73 -0.2394 -0.0217  0.2177  1109.9952  0.148733 -401.903827 -401.896550 -401.895606 -401.935379  29.010 -1773.042995 -1784.474954 -1794.550866 -1649.964634
79117    gdb_79118             CC1C2C3NC(=O)C2C13       5.08636    1.195180    1.101830   3.9126   76.11 -0.2369  0.0157  0.2526  1119.8932  0.149615 -401.938370 -401.931162 -401.930218 -401.969710  29.125 -1794.719038 -1806.194295 -1816.270207 -1671.507646
79118    gdb_79119             CC1C2C3OC(=N)C2C13       5.17920    1.211390    1.118870   3.2006   77.75 -0.2535  0.0224  0.2759  1115.2310  0.149716 -401.921171 -401.914118 -401.913174 -401.952422  28.546 -1783.926511 -1795.499032 -1805.574944 -1660.659270
79119    gdb_79120             CC1C2C3OC(=O)C2C13       5.22259    1.208320    1.118230   4.6303   71.96 -0.2628  0.0042  0.2670  1094.5088  0.137558 -421.821878 -421.814967 -421.814023 -421.853070  27.586 -1733.890198 -1744.663273 -1754.146189 -1617.323499
79120    gdb_79121             CN1C2C3CC(=O)C2C13       3.98893    1.332370    1.138080   2.0198   76.65 -0.2180 -0.0176  0.2004  1088.4879  0.148417 -401.900125 -401.892878 -401.891934 -401.931651  29.037 -1770.719956 -1782.170741 -1792.246653 -1647.625281
79121    gdb_79122             CN1C2C3NC(=O)C2C13       4.30385    1.323290    1.150950   2.6346   72.68 -0.2208  0.0055  0.2263  1062.7324  0.137343 -417.960595 -417.953504 -417.952559 -417.991817  28.568 -1660.061254 -1670.720750 -1680.203038 -1543.153190
79122    gdb_79123             CN1C2C3OC(=N)C2C13       4.41996    1.333710    1.166260   1.9285   74.24 -0.2298  0.0108  0.2406  1059.1055  0.137370 -417.942373 -417.935418 -417.934474 -417.973537  28.007 -1648.626785 -1659.371622 -1668.854538 -1531.682326
79123    gdb_79124             CN1C2C3OC(=O)C2C13       4.47025    1.327660    1.164950   3.6074   68.48 -0.2339 -0.0078  0.2261  1039.8528  0.125187 -437.842677 -437.835863 -437.834919 -437.873780  27.064 -1598.337587 -1608.282349 -1617.172269 -1488.092413
79124    gdb_79125               OC1C2C3C1N2CC3=O       4.02700    1.352530    1.152380   3.1356   68.94 -0.2245 -0.0178  0.2068  1033.9745  0.125251 -437.831006 -437.824102 -437.823158 -437.862193  27.609 -1591.013929 -1600.902216 -1609.792136 -1480.821466
79125    gdb_79126             OC1C2C3CC(=O)C2C13       4.84581    1.213700    1.105360   3.2459   72.72 -0.2340 -0.0083  0.2257  1081.0035  0.137319 -421.804664 -421.797659 -421.796715 -421.835931  28.240 -1723.088258 -1733.802347 -1743.285263 -1606.568622
79126    gdb_79127             OC1C2C3NC(=O)C2C13       5.19790    1.215710    1.119830   3.8341   68.69 -0.2399  0.0156  0.2555  1054.7133  0.126185 -437.865380 -437.858493 -437.857549 -437.896416  27.812 -1612.583923 -1622.482878 -1631.372798 -1502.296707
79127    gdb_79128             OC1C2C3OC(=N)C2C13       5.28818    1.232900    1.138030   3.2104   70.19 -0.2552  0.0223  0.2776  1050.1688  0.126266 -437.847795 -437.841064 -437.840119 -437.878750  27.225 -1601.549178 -1611.546023 -1620.435316 -1491.211133
79128    gdb_79129             OC1C2C3OC(=O)C2C13       5.33335    1.230170    1.137700   4.8238   64.62 -0.2664  0.0040  0.2704  1029.3791  0.114090 -457.748524 -457.741933 -457.740989 -457.779420  26.262 -1551.526670 -1560.722815 -1569.019739 -1447.889166
79129    gdb_79130             CC1=C2C3C(C1)C3C2O       2.26996    2.141320    1.366970   1.8028   82.94 -0.2032 -0.0286  0.1746   986.6438  0.159129 -385.798164 -385.790453 -385.789509 -385.829811  31.381 -1855.342683 -1867.391483 -1878.060391 -1725.946562
79130    gdb_79131             CC1=C2C3C(C2O)N3C1       2.64058    1.809010    1.248850   1.1691   79.70 -0.2103 -0.0451  0.1652  1018.3664  0.146976 -401.826684 -401.818921 -401.817977 -401.858545  30.888 -1724.635068 -1735.762058 -1745.837970 -1601.750608
79131    gdb_79132             CC1C2C3CC(C)=C1C23       2.20415    2.097820    1.339450   0.7012   90.28 -0.1937 -0.0222  0.1715  1041.9846  0.182219 -349.865347 -349.857275 -349.856331 -349.897237  32.921 -2033.833853 -2047.433855 -2059.288755 -1891.475278
79132    gdb_79133             CC1N2C3CC(C)=C1C23       2.29230    2.096170    1.386210   1.3780   86.62 -0.1953 -0.0298  0.1656  1005.9216  0.170472 -365.901212 -365.893218 -365.892274 -365.933032  32.278 -1907.735292 -1920.495060 -1931.756964 -1771.710166
79133    gdb_79134              CC1C2C3C(CC2O)N13       2.65158    1.634750    1.426020   2.0363   77.11 -0.2233  0.0752  0.2985  1014.2955  0.172505 -403.108879 -403.101047 -403.100102 -403.140786  31.540 -1901.372350 -1914.233147 -1925.494424 -1765.145794
79134    gdb_79135              CC1C2C3C(CN2C)N13       2.40606    1.890280    1.457800   1.4300   81.28 -0.1969  0.0800  0.2769  1008.8579  0.184260 -383.214994 -383.207030 -383.206086 -383.246884  31.952 -1955.689529 -1969.356048 -1981.210948 -1812.714741
79135    gdb_79136              CC1C2C3C1C(O)CN23       2.48566    1.790230    1.276830   0.9864   77.32 -0.2279  0.0677  0.2957  1045.3120  0.172514 -403.109285 -403.101475 -403.100531 -403.141178  31.441 -1901.627119 -1914.501721 -1925.763625 -1765.391777
79136    gdb_79137              CC1C2C3CC(C)C1C23       2.25231    1.833300    1.385240   0.2431   87.72 -0.2480  0.0821  0.3302  1075.0160  0.208134 -351.142356 -351.134275 -351.133331 -351.174243  33.513 -2207.316873 -2222.688334 -2235.729226 -2051.585455
79137    gdb_79138              CC1C2C3CC(O)C1C23       2.29963    1.911180    1.434040   1.3672   80.57 -0.2474  0.0723  0.3197  1010.2828  0.184472 -387.068589 -387.060682 -387.059738 -387.100406  32.352 -2024.694184 -2038.397098 -2050.251998 -1882.033778
79138    gdb_79139              CC1C2C3CC(O)C1N23       2.31735    1.951500    1.443240   1.9179   76.65 -0.2309  0.0605  0.2914   987.9506  0.172941 -403.113283 -403.105395 -403.104451 -403.145241  31.484 -1904.135900 -1916.961556 -1928.223460 -1767.941347
79139    gdb_79140              CC1C2C3OC(C)C1C23       2.36234    1.917030    1.452340   1.4432   80.79 -0.2220  0.0844  0.3064  1012.0203  0.183890 -387.064923 -387.057123 -387.056179 -387.096623  32.004 -2022.393736 -2036.163794 -2048.018694 -1879.659911
79140    gdb_79141              CC1CC2C3C(O)C1N23       2.39672    1.896360    1.454820   1.6744   76.86 -0.2360  0.0565  0.2924   989.2581  0.173215 -403.118533 -403.110807 -403.109863 -403.150233  31.279 -1907.430322 -1920.357635 -1931.619539 -1771.073871
79141    gdb_79142                CC1CC2C3C2C1C3O       2.46859    1.703240    1.230360   1.7827   80.68 -0.2422  0.0859  0.3282  1085.9700  0.184270 -387.072004 -387.064101 -387.063157 -387.103953  32.340 -2026.837127 -2040.542551 -2052.397451 -1884.259552
79142    gdb_79143                CC1CN2C3C2C1C3O       2.53519    1.729160    1.255330   2.5171   77.08 -0.2324  0.0704  0.3028  1054.9427  0.172323 -403.107303 -403.099461 -403.098517 -403.139216  31.539 -1900.383396 -1913.237918 -1924.499822 -1764.160605
79143    gdb_79144                CC1OC2C3C2C1C3O       2.65064    1.719100    1.271700   1.5330   73.89 -0.2292  0.0740  0.3032  1030.1524  0.159886 -422.991401 -422.983709 -422.982765 -423.023201  30.949 -1839.924786 -1851.984882 -1862.653790 -1710.368651
79144    gdb_79145              CC1OC2C3C2N(C)C13       2.48174    1.955890    1.497080   0.8123   77.71 -0.1902  0.0803  0.2705   973.6939  0.171872 -403.094034 -403.086359 -403.085415 -403.125622  31.176 -1892.056979 -1905.016295 -1916.278199 -1755.630247
79145    gdb_79146              OC1C2C3C1C(O)CN23       2.54452    1.800990    1.287460   2.3454   70.01 -0.2293  0.0635  0.2927   994.7734  0.148890 -439.031022 -439.023456 -439.022512 -439.062735  30.274 -1716.183149 -1727.433131 -1737.509043 -1592.949794
79146    gdb_79147              OC1C2C3CC(O)C1C23       2.47561    1.935290    1.504780   2.7962   72.86 -0.2380  0.0598  0.2977   941.9488  0.161691 -423.002472 -422.995171 -422.994227 -423.033740  30.395 -1846.871939 -1859.177390 -1869.846298 -1716.981968
79147    gdb_79148              OC1C2C3CC(O)C1N23       2.49536    1.974910    1.514940   2.7903   69.01 -0.2399  0.0460  0.2859   919.8801  0.150059 -439.044506 -439.037260 -439.036316 -439.075828  29.567 -1724.644481 -1736.095265 -1746.171177 -1601.165770
79148    gdb_79149              CC1C2C3CC(C)C2C13       4.14747    1.166160    1.086020   0.0706   89.80 -0.2825  0.0970  0.3795  1246.5736  0.207607 -351.130787 -351.122641 -351.121697 -351.162997  33.208 -2200.057222 -2215.387894 -2228.428786 -2044.528488
79149    gdb_79150              CC1C2C3CC(O)C2C13       4.20928    1.185090    1.102740   1.3004   82.66 -0.2574  0.0805  0.3379  1185.3304  0.184119 -387.054923 -387.047040 -387.046096 -387.086952  31.957 -2016.118646 -2029.836620 -2041.691520 -1873.591272
79150    gdb_79151              CC1C2C3OC(C)C2C13       4.42133    1.189810    1.124110   1.4502   82.41 -0.2334  0.0985  0.3319  1187.1731  0.183502 -387.056001 -387.048095 -387.047151 -387.087998  31.840 -2016.795101 -2030.498642 -2042.353542 -1874.247646
79151    gdb_79152              CC1CC2C3C(O)C2C13       4.21330    1.176380    1.093500   1.6948   81.81 -0.2494  0.0785  0.3279  1185.1093  0.184263 -387.057407 -387.049578 -387.048634 -387.089316  31.939 -2017.677378 -2031.429238 -2043.284138 -1875.074703
79152    gdb_79153              CC1CC2C3C(O)C2N13       4.27440    1.235490    1.138190   1.0884   78.76 -0.2309  0.0745  0.3054  1136.4416  0.172300 -403.090063 -403.082348 -403.081404 -403.121830  31.255 -1889.565141 -1902.499356 -1913.761260 -1753.250733
79153    gdb_79154              CC1CN2C3C(O)C2C13       4.38002    1.211440    1.131170   2.4526   78.34 -0.2409  0.0871  0.3280  1142.6616  0.172821 -403.093068 -403.085567 -403.084623 -403.124701  30.702 -1891.450805 -1904.519308 -1915.781212 -1755.052312
79154    gdb_79155              CC1OC2C3C(O)C2C13       4.52540    1.208430    1.140210   2.4127   74.84 -0.2353  0.0786  0.3139  1122.4123  0.160028 -422.982632 -422.975037 -422.974092 -423.014340  30.540 -1834.422160 -1846.543124 -1857.211404 -1704.808294
79155    gdb_79156                CC1OC2C3C1C2N3C       3.90347    1.311670    1.161060   1.9219   78.93 -0.2140  0.0878  0.3019  1129.4524  0.171311 -403.077925 -403.070148 -403.069204 -403.109795  31.220 -1881.948437 -1894.843747 -1906.105651 -1745.698663
79156    gdb_79157                OC1C2C3C1N2CC3O       3.69026    1.346250    1.164030   0.7065   71.41 -0.2276  0.0701  0.2976  1068.7814  0.148755 -439.011137 -439.003650 -439.002706 -439.042801  30.011 -1703.705133 -1715.004687 -1725.080599 -1580.441030
79157    gdb_79158              OC1C2C3CC(O)C2C13       4.27116    1.205230    1.123350   1.9203   75.08 -0.2575  0.0793  0.3368  1118.5628  0.160754 -422.981980 -422.974424 -422.973479 -423.013696  30.629 -1834.013024 -1846.158461 -1856.826741 -1704.404178
79158    gdb_79159             CC1=C2CC3C(C23)C1O       2.61860    1.846610    1.356890   1.3911   83.01 -0.2020 -0.0303  0.1717   996.1980  0.159118 -385.790181 -385.782380 -385.781436 -385.822101  31.417 -1850.333278 -1862.325603 -1872.994511 -1721.108467
79159    gdb_79160             CC1=C2CN3C(C23)C1O       2.70528    1.868140    1.373840   2.3211   79.47 -0.2019 -0.0330  0.1689   968.9232  0.147025 -401.820805 -401.812965 -401.812021 -401.852779  30.933 -1720.945943 -1732.024614 -1742.100526 -1598.132391
79160    gdb_79161             CC1C2C3CC(C23)=C1C       2.56417    1.827140    1.333320   0.8669   90.07 -0.1943 -0.0224  0.1719  1046.8784  0.182320 -349.862759 -349.854648 -349.853704 -349.894892  32.817 -2032.209859 -2045.785389 -2057.640289 -1890.003770
79161    gdb_79162               CC1C2C3N2CC3=C1C       2.62160    1.842030    1.350730   1.6243   86.34 -0.1969 -0.0302  0.1667  1020.2954  0.170579 -365.896310 -365.888259 -365.887315 -365.928416  32.147 -1904.659242 -1917.383242 -1928.645146 -1768.813584
79162    gdb_79163             CC1N2C3CC(C23)=C1C       2.54682    1.916580    1.385240   1.2017   85.88 -0.1974 -0.0363  0.1612  1007.6852  0.170254 -365.896366 -365.888285 -365.887341 -365.928530  32.241 -1904.694383 -1917.399558 -1928.661462 -1768.885120
79163    gdb_79164             CC1C2C3C(CN23)C1=O       2.78806    1.807890    1.313500   1.2151   74.04 -0.2370 -0.0197  0.2173   987.4285  0.149143 -401.929047 -401.921698 -401.920754 -401.960811  29.004 -1788.868772 -1800.255550 -1810.331462 -1665.923443
79164    gdb_79165             CC1C2C3CC(C23)C1=O       2.55138    1.843910    1.423240   2.9919   77.61 -0.2307 -0.0091  0.2216   981.7086  0.160919 -385.892974 -385.885545 -385.884601 -385.924678  29.825 -1914.836811 -1927.062569 -1937.731477 -1785.476458
79165    gdb_79166             CC1C2C3CC(N23)C1=O       2.59574    1.863070    1.432990   2.6143   73.94 -0.2384 -0.0230  0.2154   960.6765  0.149331 -401.935110 -401.927778 -401.926834 -401.966777  28.941 -1792.673359 -1804.070805 -1814.146717 -1669.667162
79166    gdb_79167             CC1C2C3CN(C23)C1=O       2.62876    1.927090    1.464660   3.8951   73.88 -0.2386 -0.0091  0.2295   943.9014  0.149167 -401.929168 -401.921910 -401.920965 -401.960754  28.880 -1788.944700 -1800.388582 -1810.463866 -1665.887675
79167    gdb_79168             CC1C2C3OC(C23)C1=O       2.61421    1.914670    1.478980   3.5500   70.50 -0.2346 -0.0247  0.2099   928.9293  0.136601 -421.805305 -421.798093 -421.797149 -421.836937  28.389 -1723.490492 -1734.074686 -1743.557602 -1607.199896
79168    gdb_79169             CC1N2C3CC(C23)C1=O       2.55846    1.928250    1.471430   2.2889   74.14 -0.2293 -0.0161  0.2133   944.9655  0.148887 -401.931096 -401.923771 -401.922827 -401.962703  29.052 -1790.154538 -1801.556376 -1811.632288 -1667.110690
79169    gdb_79170             CN1C2C3CC(C23)C1=O       2.81506    1.838350    1.376690   3.7416   75.50 -0.2210  0.0299  0.2509   969.5010  0.149894 -401.954754 -401.947414 -401.946470 -401.986502  28.774 -1805.000146 -1816.392571 -1826.468483 -1682.044777
79170    gdb_79171             CN1C2C3CN(C23)C1=O       2.88146    1.917240    1.413840   4.7381   71.71 -0.2220  0.0279  0.2498   933.9726  0.137877 -417.986021 -417.978767 -417.977822 -418.017806  27.972 -1676.016298 -1686.573510 -1696.055798 -1559.461521
79171    gdb_79172             CN1C2C3OC(C23)C1=O       2.88672    1.891870    1.419130   4.3259   68.36 -0.2235  0.0066  0.2300   920.6118  0.125541 -437.863589 -437.856516 -437.855572 -437.895126  27.343 -1611.460055 -1621.242293 -1630.132213 -1501.487220
79172    gdb_79173             OC1C2C3C(CN23)C1=O       2.94267    1.802980    1.340710   1.5744   66.81 -0.2487 -0.0349  0.2139   934.1361  0.125841 -437.849723 -437.842795 -437.841851 -437.881062  27.482 -1602.759015 -1612.632242 -1621.522162 -1492.661933
79173    gdb_79174             OC1C2C3CC(C23)C1=O       2.64879    1.878660    1.466220   2.3999   70.67 -0.2347 -0.0214  0.2133   925.5703  0.137525 -421.815164 -421.808044 -421.807100 -421.846798  28.387 -1729.677103 -1740.319028 -1749.801944 -1613.387762
79174    gdb_79175             OC1C2C3CC(N23)C1=O       2.68298    1.899950    1.481100   1.3472   67.17 -0.2433 -0.0357  0.2075   904.2593  0.125743 -437.855562 -437.848490 -437.847546 -437.887241  27.610 -1606.423040 -1616.205905 -1625.095825 -1496.539312
79175    gdb_79176             OC1C2C3CN(C23)C1=O       2.73436    1.964880    1.502320   2.8939   66.99 -0.2408 -0.0218  0.2191   889.4938  0.125898 -437.851613 -437.844713 -437.843769 -437.883053  27.333 -1603.945007 -1613.835804 -1622.725724 -1493.911304
79176    gdb_79177             OC1C2C3OC(C23)C1=O       2.73012    1.938360    1.478090   3.3269   63.75 -0.2381 -0.0352  0.2029   885.0147  0.113007 -457.724701 -457.717784 -457.716840 -457.756150  27.029 -1536.577523 -1545.569100 -1553.866024 -1433.287032
79177    gdb_79178              CC1C(O)C2CC3C2N13       2.50714    1.896830    1.487590   1.0589   76.73 -0.2261  0.0624  0.2885   969.1618  0.172623 -403.107556 -403.099798 -403.098854 -403.139322  31.413 -1900.542156 -1913.449389 -1924.711293 -1764.227121
79178    gdb_79179              CC1C2C3C(CN23)C1O       2.78714    1.706060    1.341420   2.1818   76.90 -0.2253  0.0629  0.2882  1016.6995  0.172827 -403.108489 -403.100817 -403.099872 -403.140194  31.244 -1901.127622 -1914.088820 -1925.350097 -1764.774309
79179    gdb_79180              CC1C2C3C(CN23)N1C       2.56973    1.853110    1.308470   1.4742   81.23 -0.2046  0.0789  0.2834  1042.4068  0.184232 -383.218953 -383.211058 -383.210114 -383.250839  31.850 -1958.173837 -1971.883654 -1983.738554 -1815.196539
79180    gdb_79181              CC1C2C3CC(C1O)N23       2.52204    1.845800    1.458280   1.9637   76.35 -0.2306  0.0556  0.2862   981.6526  0.173002 -403.113156 -403.105331 -403.104387 -403.145099  31.356 -1904.056206 -1916.921396 -1928.183300 -1767.852240
79181    gdb_79182              CC1C2C3CC(C23)C1C       2.43040    1.771370    1.407440   0.3014   87.21 -0.2474  0.0809  0.3283  1061.2292  0.208106 -351.142045 -351.133994 -351.133050 -351.173919  33.428 -2207.121718 -2222.512004 -2235.552896 -2051.382142
79182    gdb_79183              CC1C2C3CC(C23)C1O       2.48439    1.822680    1.442050   1.3455   80.22 -0.2469  0.0664  0.3133  1005.1733  0.184582 -387.068355 -387.060498 -387.059554 -387.100203  32.196 -2024.547347 -2038.281636 -2050.136536 -1881.906394
79183    gdb_79184              CC1C2C3OC(C23)C1C       2.52227    1.848490    1.467070   1.6409   79.90 -0.2218  0.0774  0.2992  1002.6261  0.183862 -387.061697 -387.053894 -387.052950 -387.093481  31.943 -2020.369392 -2034.137567 -2045.992467 -1877.688278
79184    gdb_79185              CC1C2C3OC(C23)C1O       2.56671    1.906820    1.497440   2.3486   72.60 -0.2341  0.0625  0.2966   948.2195  0.160713 -422.989582 -422.982149 -422.981205 -423.021204  30.333 -1838.783348 -1851.005968 -1861.674876 -1709.115515
79185    gdb_79186              CC1C2CC3C(C1O)N23       2.59564    1.810620    1.485450   2.1035   76.56 -0.2304  0.0584  0.2888   978.1388  0.173099 -403.115097 -403.107401 -403.106456 -403.146762  31.224 -1905.274201 -1918.220339 -1929.481616 -1768.895788
79186    gdb_79187                CC1C2CC3C2C3C1O       2.55557    1.791960    1.465490   1.3502   80.45 -0.2482  0.0682  0.3164  1002.0224  0.184610 -387.070105 -387.062329 -387.061385 -387.101764  32.114 -2025.645488 -2039.430605 -2051.285505 -1882.885935
79187    gdb_79188                CC1C2CN3C2C3C1O       2.62245    1.811510    1.471370   3.0925   76.68 -0.2238  0.0590  0.2828   978.2562  0.172896 -403.105632 -403.097954 -403.097010 -403.137246  31.282 -1899.334829 -1912.292262 -1923.554166 -1762.924412
79188    gdb_79189                CC1C2OC3C2C3C1O       2.66321    1.856700    1.524610   2.3825   72.59 -0.2360  0.0700  0.3060   945.3739  0.160721 -422.991481 -422.984071 -422.983127 -423.022995  30.290 -1839.974987 -1852.212040 -1862.880948 -1710.239384
79189    gdb_79190                CC1C2OC3C2C3N1C       2.54375    1.928170    1.343880   2.1240   78.00 -0.1985  0.0745  0.2730  1012.6078  0.171434 -403.093118 -403.085324 -403.084380 -403.125013  31.303 -1891.482181 -1904.366823 -1915.628727 -1755.248095
79190    gdb_79191              OC1C2C3C(CN23)C1O       2.90713    1.711120    1.370210   2.4088   69.18 -0.2374  0.0430  0.2805   961.2236  0.149874 -439.034907 -439.027722 -439.026778 -439.066237  29.426 -1718.621022 -1730.110084 -1740.185996 -1595.147331
79191    gdb_79192              OC1C2C3CC(C1O)N23       2.66148    1.850170    1.517400   2.2192   68.81 -0.2440  0.0509  0.2949   922.0973  0.150044 -439.042655 -439.035436 -439.034492 -439.074012  29.450 -1723.482961 -1734.950688 -1745.026600 -1600.026213
79192    gdb_79193              OC1C2C3CC(C23)C1O       2.61893    1.832930    1.501190   2.7370   72.57 -0.2455  0.0657  0.3112   944.3774  0.161830 -423.000388 -422.993154 -422.992210 -423.031653  30.188 -1845.564210 -1857.911704 -1868.580612 -1715.672357
79193    gdb_79194              OC1C2C3OC(C23)C1O       2.78565    1.869630    1.572810   3.0642   65.21 -0.2421  0.0599  0.3020   889.0377  0.137835 -458.918890 -458.912088 -458.911144 -458.949775  28.318 -1658.090249 -1668.931094 -1678.414010 -1541.074880
79194    gdb_79195              CC12C(O)C1C1CC2C1       2.29460    1.914880    1.388550   1.2702   82.05 -0.2345  0.0778  0.3124  1026.5699  0.184247 -387.044567 -387.036710 -387.035766 -387.076258  32.470 -2009.620163 -2023.354452 -2035.209352 -1866.880691
79195    gdb_79196              CC12C(O)C1C1CC2O1       2.34592    1.941860    1.399980   2.1113   74.30 -0.2375  0.0707  0.3082   986.3063  0.160015 -422.963936 -422.956251 -422.955307 -422.995540  31.226 -1822.690252 -1834.754740 -1845.423648 -1693.011124
79196    gdb_79197              CC1C2C3CC(C3)C12C       2.26051    1.864480    1.354450   0.0773   89.06 -0.2379  0.0885  0.3264  1083.7880  0.207973 -351.115938 -351.107781 -351.106837 -351.148005  33.677 -2190.739341 -2206.063110 -2219.104002 -2035.120874
79197    gdb_79198              CC1C2C3CC(C3)C12O       2.32814    1.869230    1.369470   1.2784   81.77 -0.2395  0.0852  0.3247  1036.8897  0.184263 -387.040189 -387.032281 -387.031336 -387.072060  32.590 -2006.872928 -2020.575215 -2032.429487 -1864.246408
79198    gdb_79199              CC1C2C3CC(O3)C12C       2.30322    1.942110    1.388160   1.6953   82.00 -0.2406  0.0856  0.3262  1035.1488  0.183293 -387.045372 -387.037269 -387.036325 -387.077487  32.549 -2010.125308 -2023.705230 -2035.560130 -1867.651899
79199    gdb_79200              CC1C2C3CC(O3)C12O       2.37166    1.946640    1.404410   0.8978   74.65 -0.2376  0.0775  0.3150   988.1786  0.159691 -422.968270 -422.960475 -422.959530 -423.000064  31.411 -1825.409876 -1837.405338 -1848.073618 -1695.849975
79200    gdb_79201              CC1N2C3CC(C3)C12C       2.28950    1.957210    1.393480   1.4191   85.64 -0.2158  0.0883  0.3041  1046.6462  0.195939 -367.155410 -367.147362 -367.146418 -367.187367  33.069 -2066.904204 -2081.407192 -2093.855088 -1917.594085
79201    gdb_79202              CN1C2C3CC(C3)C12C       2.33555    1.905640    1.396820   0.9639   86.05 -0.2087  0.0891  0.2978  1046.5841  0.195546 -367.149997 -367.141882 -367.140938 -367.182003  33.119 -2063.507498 -2077.968443 -2090.416339 -1914.228127
79202    gdb_79203              CN1C2C3CC(O3)C12C       2.35482    2.034760    1.451260   1.5752   78.38 -0.2115  0.0758  0.2873   989.3666  0.171003 -403.077167 -403.069099 -403.068155 -403.109416  31.838 -1881.472785 -1894.185490 -1905.447394 -1745.460837
79203    gdb_79204              OC1C2C3CC(C3)C12O       2.36397    1.918570    1.403640   0.8316   74.78 -0.2381  0.0745  0.3126   979.9714  0.160565 -422.968544 -422.960967 -422.960023 -422.999971  31.354 -1825.581813 -1837.714072 -1848.382980 -1695.791617
79204    gdb_79205              OC1C2C3CC(O3)C12O       2.37543    2.049130    1.451150   1.9482   66.65 -0.2307  0.0654  0.2962   924.6453  0.136863 -458.897954 -458.890887 -458.889942 -458.928950  29.339 -1644.952720 -1655.627276 -1665.109564 -1528.007005
79205    gdb_79206             CC1C2C3CC1(C#C)C23       2.55665    1.619500    1.283070   0.7345   85.96 -0.2434  0.0391  0.2825  1061.9170  0.158809 -348.675940 -348.667896 -348.666951 -348.708063  32.439 -1915.321875 -1927.162343 -1937.830623 -1786.480472
79206    gdb_79207             CC1C2C3CC1(C#C)N23       2.56317    1.655830    1.301220   1.9021   82.23 -0.2455  0.0174  0.2629  1037.6775  0.147310 -364.724666 -364.716714 -364.715769 -364.756792  31.456 -1797.293708 -1808.302725 -1818.378010 -1674.831561
79207    gdb_79208             CC1C2C3CC1(C#N)C23       2.55196    1.634100    1.291760   4.2981   80.09 -0.2702  0.0183  0.2885  1035.5155  0.148687 -364.783584 -364.775923 -364.774979 -364.815517  30.248 -1834.265283 -1845.456906 -1855.532818 -1711.682027
79208    gdb_79209             CC1C2C3CC1(C#N)N23       2.55950    1.670970    1.309880   4.7963   76.31 -0.2673 -0.0043  0.2630  1011.8311  0.137094 -380.829751 -380.822170 -380.821226 -380.861684  29.336 -1714.631319 -1724.983963 -1734.466879 -1598.425438
79209    gdb_79210               CC1C2C3N2CC13C#C       2.60449    1.630770    1.275690   1.4335   82.09 -0.2356  0.0289  0.2645  1043.6481  0.147158 -364.713356 -364.705423 -364.704479 -364.745465  31.493 -1790.196581 -1801.217521 -1811.293433 -1667.723767
79210    gdb_79211               CC1C2C3N2CC13C#N       2.59880    1.645290    1.284050   3.0600   76.39 -0.2603  0.0071  0.2674  1017.4944  0.136955 -380.819672 -380.812110 -380.811166 -380.851596  29.356 -1708.306656 -1718.671222 -1728.154138 -1592.095127
79211    gdb_79212             CC1C2C3NC1(C#N)C23       2.62057    1.664510    1.315970   4.1187   76.66 -0.2382  0.0052  0.2433  1006.1012  0.137037 -380.813149 -380.805603 -380.804659 -380.844990  29.610 -1704.213415 -1714.588021 -1724.070937 -1587.949803
79212    gdb_79213             CC1C2C3OC1(C#C)C23       2.67748    1.671420    1.324170   1.7758   78.41 -0.2370  0.0156  0.2526  1009.1377  0.134324 -384.588810 -384.580999 -384.580055 -384.620781  31.010 -1724.313783 -1734.522727 -1744.005643 -1608.491937
79213    gdb_79214             CC1C2C3OC1(C#N)C23       2.67269    1.686360    1.331990   4.6231   72.67 -0.2586 -0.0071  0.2515   983.9952  0.123974 -400.692594 -400.685129 -400.684184 -400.724399  28.970 -1640.835006 -1650.371888 -1659.261180 -1531.286367
79214    gdb_79215             CC1N2C3CC1(C#C)C23       2.68316    1.597310    1.293240   1.1527   82.20 -0.2344  0.0297  0.2641  1039.7015  0.147084 -364.715899 -364.707969 -364.707025 -364.747990  31.541 -1791.792336 -1802.815159 -1812.891071 -1669.308227
79215    gdb_79216             CC1N2C3CC1(C#N)C23       2.67883    1.610480    1.301530   3.0029   76.51 -0.2589  0.0080  0.2668  1013.4762  0.136872 -380.822321 -380.814760 -380.813816 -380.854230  29.404 -1709.968928 -1720.334121 -1729.817037 -1593.747986
79216    gdb_79217             CN1C2C3CC1(C#C)C23       2.71233    1.656940    1.333180   1.0049   82.63 -0.2130  0.0284  0.2414  1018.1683  0.146788 -364.704336 -364.696459 -364.695515 -364.736278  31.605 -1784.536450 -1795.592531 -1805.668443 -1661.958842
79217    gdb_79218             CN1C2C3CC1(C#N)C23       2.70511    1.673000    1.342490   4.4556   76.79 -0.2323  0.0065  0.2388   992.2663  0.136553 -380.810285 -380.802765 -380.801820 -380.842058  29.510 -1702.416229 -1712.807151 -1722.289439 -1586.109946
79218    gdb_79219             NC1C2C3CC1(C#N)N23       2.61375    1.665970    1.314080   4.3569   73.25 -0.2547 -0.0056  0.2492   987.1739  0.126385 -396.876945 -396.869585 -396.868641 -396.908594  28.882 -1595.641808 -1605.243951 -1614.133871 -1485.635088
79219    gdb_79220               NC1C2C3N2CC13C#N       2.65426    1.642450    1.289330   2.2640   73.37 -0.2492  0.0060  0.2552   992.3841  0.126236 -396.867573 -396.860239 -396.859295 -396.899200  28.908 -1589.760794 -1599.379251 -1608.269171 -1479.740268
79220    gdb_79221             NC1C2C3NC1(C#N)C23       2.69397    1.660660    1.327510   3.3242   73.69 -0.2419  0.0043  0.2462   978.1808  0.126683 -396.863432 -396.856199 -396.855255 -396.894911  28.879 -1587.162279 -1596.844115 -1605.734035 -1477.048882
79221    gdb_79222             NC1C2C3OC1(C#N)C23       2.74302    1.682670    1.341910   3.6586   69.73 -0.2471 -0.0083  0.2388   957.2009  0.113574 -416.741935 -416.734763 -416.733819 -416.773403  28.286 -1523.192756 -1532.024318 -1540.321242 -1419.810021
79222    gdb_79223             OC1C2C3CC1(C#C)C23       2.67611    1.620970    1.303380   0.8405   78.98 -0.2401  0.0349  0.2751  1011.9950  0.135545 -384.605461 -384.597771 -384.596827 -384.637236  31.012 -1734.762436 -1745.047308 -1754.530224 -1618.817598
79223    gdb_79224             OC1C2C3CC1(C#C)N23       2.68167    1.653980    1.320500   1.5621   75.41 -0.2504  0.0129  0.2633   988.6457  0.123948 -400.652143 -400.644527 -400.643582 -400.683928  30.098 -1615.451639 -1624.893767 -1633.783060 -1505.890451
79224    gdb_79225             OC1C2C3CC1(C#N)C23       2.67281    1.634970    1.312620   3.2392   73.27 -0.2689  0.0147  0.2836   985.6140  0.125399 -400.712824 -400.705528 -400.704583 -400.744399  28.818 -1653.529513 -1663.172444 -1672.061736 -1543.836547
79225    gdb_79226             OC1C2C3CC1(C#N)N23       2.67986    1.668520    1.330010   3.6570   69.65 -0.2742 -0.0084  0.2658   962.6855  0.113676 -416.756986 -416.749739 -416.748795 -416.788583  27.992 -1532.637394 -1541.421893 -1549.718817 -1429.335608
79226    gdb_79227               OC1C2C3N2CC13C#C       2.73300    1.631740    1.297000   2.4807   75.13 -0.2367  0.0248  0.2615   993.4805  0.123865 -400.641997 -400.634442 -400.633498 -400.673713  30.050 -1609.084933 -1618.565339 -1627.455259 -1499.480446
79227    gdb_79228               OC1C2C3N2CC13C#N       2.72908    1.645930    1.306240   2.2935   69.60 -0.2617  0.0036  0.2653   967.1916  0.113631 -416.748022 -416.740844 -416.739899 -416.779550  27.915 -1527.012404 -1535.840200 -1544.136497 -1423.667319
79228    gdb_79229             OC1C2C3NC1(C#N)C23       2.75744    1.665020    1.345660   4.6934   69.43 -0.2514 -0.0007  0.2506   953.0123  0.114242 -416.745090 -416.738134 -416.737190 -416.776387  27.646 -1525.172547 -1534.139651 -1542.436575 -1421.682508
79229    gdb_79230             OC1C2C3OC1(C#C)C23       2.80649    1.673170    1.350470   2.1311   71.19 -0.2459  0.0091  0.2549   958.0323  0.111500 -420.519504 -420.512244 -420.511300 -420.550968  29.142 -1544.490412 -1553.267380 -1561.564304 -1441.465357
79230    gdb_79231             OC1C2C3OC1(C#N)C23       2.79828    1.687890    1.357150   4.8113   65.55 -0.2675 -0.0138  0.2536   933.6765  0.101088 -436.622203 -436.615275 -436.614331 -436.653515  27.144 -1460.330787 -1468.426908 -1476.130836 -1363.587725
79231    gdb_79232            CC12C3C(O)C1(C)CN23       2.12911    1.686390    1.578650   1.5819   78.37 -0.2276  0.0607  0.2883  1026.8828  0.170078 -403.089234 -403.080526 -403.079582 -403.121815  34.060 -1889.044936 -1901.356035 -1912.617939 -1753.241321
79232    gdb_79233            CC12C3C(O)C1(O)CN23       2.22663    1.699760    1.602430   1.6532   71.42 -0.2359  0.0509  0.2868   977.1426  0.147011 -439.018067 -439.009859 -439.008915 -439.050256  32.285 -1708.053770 -1718.900891 -1728.976803 -1585.119109
79233    gdb_79234            CC12C3CC1(C)C(O)C23       2.05171    1.684910    1.591560   1.8497   82.19 -0.2357  0.0702  0.3059  1046.6399  0.181751 -387.050037 -387.041184 -387.040240 -387.082739  34.908 -2013.052637 -2026.161928 -2038.016828 -1870.947576
79234    gdb_79235            CC12C3CC1(O)C(O)C23       2.13729    1.717910    1.611390   2.0375   74.96 -0.2418  0.0617  0.3035   995.0750  0.158824 -422.979312 -422.971026 -422.970082 -423.011500  33.067 -1832.338830 -1844.026185 -1854.695093 -1703.026168
79235    gdb_79236            CC12C3OC1(C)C(O)C23       2.04515    1.770430    1.613830   0.9916   74.74 -0.2220  0.0672  0.2892  1004.1735  0.157463 -422.965376 -422.956742 -422.955798 -422.997968  33.556 -1823.593865 -1835.062847 -1845.731755 -1694.534716
79236    gdb_79237              CC12CC3C(C1O)C23O       2.35946    1.652150    1.391220   0.6969   74.54 -0.2380  0.0651  0.3031  1026.3591  0.158164 -422.972914 -422.964319 -422.963375 -423.005417  33.799 -1828.324028 -1839.817482 -1850.486390 -1699.209031
79237    gdb_79238              CC12NC3C(C1O)C23O       2.42908    1.678990    1.414470   3.4571   70.97 -0.2197  0.0579  0.2776   996.9328  0.147513 -439.012336 -439.004221 -439.003277 -439.044401  32.341 -1704.457516 -1715.362995 -1725.438907 -1581.445044
79238    gdb_79239              CC12OC3C(C1O)C23O       2.47855    1.696700    1.421530   2.3085   67.13 -0.2350  0.0599  0.2949   977.3946  0.134457 -458.894952 -458.886868 -458.885924 -458.927040  31.832 -1643.068938 -1653.105317 -1662.588233 -1526.808463
79239    gdb_79240              CC1C2C3CC1(C)C23C       2.31568    1.602900    1.360110   0.4576   89.70 -0.2306  0.0858  0.3164  1128.9105  0.205035 -351.124767 -351.115543 -351.114599 -351.157855  36.283 -2196.279617 -2210.933835 -2223.974727 -2041.301837
79240    gdb_79241              CC1C2C3CC1(C)C23O       2.34529    1.621120    1.368600   1.3377   82.02 -0.2302  0.0672  0.2974  1079.6935  0.181505 -387.043685 -387.034799 -387.033855 -387.076446  35.082 -2009.066700 -2022.155283 -2034.010183 -1866.998662
79241    gdb_79242              CC1C2C3CC1(O)C23C       2.38238    1.612420    1.383100   0.8285   82.42 -0.2280  0.0727  0.3007  1081.6854  0.181292 -387.050188 -387.041082 -387.040138 -387.083325  35.239 -2013.147391 -2026.097922 -2037.952822 -1871.315297
79242    gdb_79243              CC1C2C3CC1(O)C23O       2.38662    1.633250    1.399120   1.6992   74.74 -0.2262  0.0626  0.2888  1032.9049  0.157791 -422.968023 -422.959312 -422.958368 -423.000727  33.991 -1825.254881 -1836.675545 -1847.344453 -1696.266014
79243    gdb_79244              CC1C2C3OC1(C)C23C       2.42729    1.634890    1.380140   1.7642   82.21 -0.2224  0.0868  0.3092  1083.6924  0.180730 -387.044785 -387.035761 -387.034817 -387.077759  34.976 -2009.756960 -2022.758946 -2034.613846 -1867.822582
79244    gdb_79245              CC1C2C3OC1(C)C23O       2.43658    1.655810    1.394200   0.9072   74.69 -0.2250  0.0644  0.2894  1034.4454  0.157293 -422.964273 -422.955643 -422.954699 -422.996867  33.661 -1822.901722 -1834.373214 -1845.042122 -1693.843829
79245    gdb_79246              CC1C2N3CC1(C)C23C       2.38714    1.623660    1.349890   1.8999   85.77 -0.2263  0.0794  0.3057  1108.5770  0.193288 -367.165463 -367.156308 -367.155364 -367.198569  35.502 -2073.212552 -2087.020888 -2099.468784 -1924.623441
79246    gdb_79247              CC1C2N3CC1(O)C23C       2.45900    1.632250    1.372480   2.0187   78.61 -0.2222  0.0629  0.2851  1061.2471  0.169392 -403.090166 -403.081052 -403.080108 -403.123580  34.500 -1889.629774 -1901.686105 -1912.948009 -1754.348874
79247    gdb_79248              CC1N2C3CC1(C)C23C       2.27643    1.670300    1.399260   1.7416   85.83 -0.2251  0.0822  0.3073  1097.2192  0.193346 -367.167931 -367.158827 -367.157883 -367.200933  35.488 -2074.761245 -2088.601583 -2101.049479 -1926.106873
79248    gdb_79249              CC1N2C3CC1(O)C23C       2.34305    1.668990    1.419240   2.2660   78.79 -0.2285  0.0670  0.2955  1052.3134  0.169926 -403.094309 -403.085530 -403.084586 -403.127027  34.202 -1892.229544 -1904.496090 -1915.757994 -1756.511898
79249    gdb_79250              CN1C2C3CC1(C)C23C       2.38286    1.661220    1.415500   0.6656   86.60 -0.2013  0.0884  0.2897  1085.3751  0.193119 -367.157622 -367.148540 -367.147596 -367.190567  35.526 -2068.292254 -2082.146398 -2094.594294 -1919.602114
79250    gdb_79251              OC1C2C3CC1(O)C23O       2.44169    1.662330    1.409130   1.3533   67.54 -0.2274  0.0604  0.2877   980.1337  0.134903 -458.898281 -458.890125 -458.889181 -458.930298  32.348 -1645.157916 -1655.149114 -1664.632030 -1528.852887
79251    gdb_79252              CC12CC3C(C1)C3C2O       2.35327    1.984490    1.521380   1.5753   79.86 -0.2490  0.0743  0.3233   977.2940  0.184953 -387.108227 -387.100565 -387.099621 -387.139593  32.145 -2049.567386 -2063.424040 -2075.278940 -1906.623973
79252    gdb_79253              CC12CC3C(C1O)N3C2       2.38619    2.005230    1.534840   1.3814   76.09 -0.2347  0.0627  0.2974   954.8517  0.173297 -403.145779 -403.138210 -403.137266 -403.177140  31.238 -1924.527432 -1937.553264 -1948.815168 -1787.958256
79253    gdb_79254              CC12CC3C(O1)C3C2O       2.45166    2.078190    1.576860   1.6566   72.58 -0.2348  0.0825  0.3173   923.5859  0.160962 -423.031846 -423.024548 -423.023604 -423.062966  30.464 -1865.304388 -1877.611722 -1888.280630 -1735.321546
79254    gdb_79255              CC12OC3C(O1)C3C2O       2.45915    2.190970    1.625030   1.3309   65.08 -0.2361  0.0791  0.3152   876.9241  0.136683 -458.953805 -458.946729 -458.945785 -458.984839  29.028 -1679.999725 -1690.668633 -1700.151549 -1563.077856
79255    gdb_79256              CC1C2C3CC1(C)CC23       2.29145    1.960340    1.489330   0.0477   87.23 -0.2581  0.0821  0.3402  1029.1275  0.208363 -351.181159 -351.173256 -351.172311 -351.212707  33.369 -2231.666105 -2247.149262 -2260.189527 -2075.721961
79256    gdb_79257              CC1C2C3CC1(C)CN23       2.32511    1.982650    1.503690   1.7737   83.41 -0.2301  0.0752  0.3054  1005.7384  0.196800 -367.220936 -367.213140 -367.212196 -367.252460  32.422 -2108.022359 -2122.683479 -2135.131375 -1958.440529
79257    gdb_79258              CC1C2C3CC1(C)OC23       2.30115    2.058930    1.533140   1.3412   79.85 -0.2257  0.0836  0.3093   981.7185  0.183996 -387.102345 -387.094595 -387.093651 -387.133899  32.089 -2045.876378 -2059.677811 -2071.532711 -1903.050937
79258    gdb_79259              CC1C2C3CC1(O)CC23       2.36074    1.977670    1.519140   1.2854   79.94 -0.2536  0.0713  0.3249   979.0059  0.184870 -387.105592 -387.097941 -387.096997 -387.136943  32.197 -2047.913900 -2061.777456 -2073.632356 -1904.961074
79259    gdb_79260              CC1C2C3CC1(O)CN23       2.39673    1.997890    1.533510   1.4189   76.16 -0.2266  0.0624  0.2890   955.9438  0.173224 -403.143617 -403.136072 -403.135128 -403.174937  31.286 -1923.170758 -1936.211650 -1947.473554 -1786.575854
79260    gdb_79261              CC1C2C3OC1(C)OC23       2.38949    2.160350    1.587700   1.5073   72.38 -0.2350  0.0833  0.3183   928.6484  0.159797 -423.028404 -423.020876 -423.019932 -423.059877  30.595 -1863.144502 -1875.307509 -1885.976417 -1733.383171
79261    gdb_79262              CC1N2C3CC1(C)CC23       2.30932    2.019820    1.521800   1.6070   83.56 -0.2307  0.0787  0.3094   999.9427  0.196754 -367.223394 -367.215616 -367.214672 -367.254878  32.452 -2109.564776 -2124.237192 -2136.685088 -1959.957846
79262    gdb_79263              CC1N2C3CC1(O)CC23       2.36648    2.045060    1.551520   2.3189   76.35 -0.2340  0.0649  0.2989   950.4425  0.173068 -403.146328 -403.138774 -403.137829 -403.177652  31.366 -1924.871935 -1937.907179 -1949.168456 -1788.279541
79263    gdb_79264              OC1C2C3CC1(O)CC23       2.44708    2.010540    1.559690   1.9910   72.69 -0.2530  0.0638  0.3168   924.2086  0.161537 -423.032884 -423.025583 -423.024639 -423.063927  30.750 -1865.955742 -1878.261194 -1888.930102 -1735.924582
79264    gdb_79265              OC1C2C3CC1(O)CN23       2.47751    2.032770    1.573530   2.2174   68.99 -0.2314  0.0538  0.2852   902.1332  0.149826 -439.069093 -439.061881 -439.060937 -439.100122  29.884 -1740.073044 -1751.545164 -1761.621076 -1616.410473
79265    gdb_79266             CC1C2C3CC1(C=O)C23       2.52406    1.595460    1.276260   2.9189   79.63 -0.2473 -0.0284  0.2190  1059.1303  0.158869 -385.851388 -385.843330 -385.842386 -385.884133  31.158 -1888.741222 -1900.572276 -1911.241184 -1760.034106
79266    gdb_79267             CC1C2C3CC1(C=O)N23       2.52447    1.641610    1.301930   2.8980   75.50 -0.2538 -0.0388  0.2150  1030.9058  0.147333 -401.900285 -401.892278 -401.891334 -401.933142  30.249 -1770.820358 -1781.794235 -1791.870147 -1648.560897
79267    gdb_79268               CC1C2C3N2CC13C=O       2.55407    1.619050    1.278930   2.6900   75.90 -0.2448 -0.0362  0.2086  1036.8089  0.147071 -401.887613 -401.879611 -401.878667 -401.920435  30.321 -1762.868564 -1773.845579 -1783.921491 -1640.587140
79268    gdb_79269             CC1C2C3OC1(C=O)C23       2.64272    1.659690    1.327240   4.0632   72.36 -0.2431 -0.0379  0.2052  1002.8069  0.134247 -421.762983 -421.755157 -421.754213 -421.795422  29.849 -1696.933056 -1707.131959 -1716.614875 -1581.148860
79269    gdb_79270             CC1N2C3CC1(C=O)C23       2.65060    1.570920    1.287310   1.1302   75.73 -0.2412 -0.0378  0.2034  1036.3219  0.147136 -401.889885 -401.881935 -401.880991 -401.922631  30.302 -1764.294264 -1775.303910 -1785.379822 -1641.965150
79270    gdb_79271             CN1C2C3CC1(C=O)C23       2.66587    1.633780    1.315430   2.6563   76.24 -0.2230 -0.0378  0.1852  1018.6575  0.146777 -401.881280 -401.873340 -401.872396 -401.913864  30.448 -1758.894549 -1769.910470 -1779.986382 -1636.463778
79271    gdb_79272             OC1C2C3CC1(C=O)C23       2.66039    1.670330    1.333090   2.2146   72.26 -0.2534 -0.0343  0.2191   986.2428  0.135673 -421.781080 -421.773377 -421.772432 -421.813556  29.661 -1708.289086 -1718.565173 -1728.047462 -1592.528108
79272    gdb_79273             OC1C2C3CC1(C=O)N23       2.64709    1.713110    1.345860   1.3683   68.35 -0.2589 -0.0442  0.2147   963.9147  0.124028 -437.827936 -437.820278 -437.819334 -437.860378  28.834 -1589.087476 -1598.502621 -1607.392541 -1479.682537
79273    gdb_79274               OC1C2C3N2CC13C=O       2.64173    1.624380    1.295390   2.2968   68.81 -0.2523 -0.0387  0.2136   988.8872  0.123820 -437.815777 -437.808177 -437.807233 -437.848065  28.911 -1581.457594 -1590.909135 -1599.799055 -1471.956019
79274    gdb_79275             OC1C2C3NC1(C=O)C23       2.72619    1.645950    1.342940   3.4579   68.82 -0.2370 -0.0429  0.1941   969.0045  0.124638 -437.817343 -437.810064 -437.809119 -437.849215  28.436 -1582.440274 -1592.093244 -1600.982537 -1472.677654
79275    gdb_79276             OC1C2C3OC1(C=O)C23       2.76107    1.671260    1.358890   4.0453   65.10 -0.2497 -0.0426  0.2071   949.0062  0.111409 -457.693768 -457.686483 -457.685539 -457.725702  27.996 -1517.166787 -1525.927440 -1534.224364 -1414.180638
79276    gdb_79277             CC1C2C3CC1C(=O)C23       2.86348    1.621780    1.460190   3.3076   77.80 -0.2297 -0.0030  0.2267   988.4403  0.162007 -385.924439 -385.917315 -385.916371 -385.955694  29.212 -1934.581382 -1946.998530 -1957.667438 -1804.939277
79277    gdb_79278               CC1C2C3N2CC1C3=O       2.22385    2.124580    1.580160   2.6303   73.82 -0.2388 -0.0208  0.2181   928.1657  0.150168 -401.960651 -401.953639 -401.952694 -401.991834  28.353 -1808.700566 -1820.298815 -1830.374100 -1685.390655
79278    gdb_79279             CC1C2C3NC1C(=O)C23       2.94560    1.640680    1.476220   2.4249   74.20 -0.2135 -0.0116  0.2020   963.2925  0.150524 -401.960256 -401.953224 -401.952279 -401.991479  28.581 -1808.452700 -1820.038399 -1830.113683 -1685.167889
79279    gdb_79280             CC1C2C3OC1C(=O)C23       2.99571    1.657150    1.488750   3.1672   70.45 -0.2252 -0.0175  0.2077   944.0217  0.137512 -421.837071 -421.830135 -421.829191 -421.868238  27.905 -1743.423942 -1754.181329 -1763.664245 -1626.841555
79280    gdb_79281             CC1C2CC3C(N13)C2=O       2.98007    1.636690    1.497180   2.6470   74.30 -0.2377 -0.0189  0.2189   958.3526  0.150141 -401.962574 -401.955570 -401.954626 -401.993743  28.393 -1809.907266 -1821.510535 -1831.586447 -1686.588570
79281    gdb_79282             CN1C2C3CC1C(=O)C23       2.93910    1.681730    1.513670   3.6985   74.54 -0.2110 -0.0075  0.2036   950.0687  0.149924 -401.951153 -401.944156 -401.943212 -401.982275  28.517 -1802.740486 -1814.348147 -1824.424059 -1679.392297
79282    gdb_79283             OC1C2C3CC1C(=O)C23       2.95130    1.644190    1.484230   2.2667   70.88 -0.2337 -0.0069  0.2268   933.7810  0.138527 -421.850182 -421.843351 -421.842407 -421.881170  27.932 -1751.651213 -1762.474488 -1771.957404 -1634.956502
79283    gdb_79284               OC1C2C3N2CC1C3=O       2.25346    2.179050    1.618990   3.0951   66.81 -0.2412 -0.0209  0.2203   877.3705  0.126551 -437.882524 -437.875778 -437.874834 -437.913483  27.122 -1623.341938 -1633.329371 -1642.219291 -1513.006403
79284    gdb_79285             OC1C2C3NC1C(=O)C23       3.03103    1.664990    1.502250   2.7275   66.94 -0.2223 -0.0193  0.2029   907.7988  0.127547 -437.887876 -437.881363 -437.880418 -437.918624  26.840 -1626.700366 -1636.834009 -1645.723301 -1516.232426
79285    gdb_79286             OC1C2C3OC1C(=O)C23       3.06890    1.679580    1.512130   2.7755   63.25 -0.2325 -0.0257  0.2068   890.7487  0.114358 -457.762568 -457.756078 -457.755133 -457.793333  26.344 -1560.339407 -1569.598929 -1577.895226 -1456.619699
79286    gdb_79287              CC1C2C3C(C)C1CN23       2.19987    1.950030    1.482710   1.7430   83.69 -0.2304  0.0830  0.3135  1028.4516  0.197179 -367.211913 -367.203984 -367.203040 -367.244015  32.055 -2102.360345 -2116.938007 -2129.385903 -1953.141215
79287    gdb_79288              CC1C2C3C(O)C1CN23       2.30995    1.958300    1.531520   1.2331   76.25 -0.2371  0.0636  0.3007   968.8863  0.173622 -403.138100 -403.130433 -403.129488 -403.169860  30.898 -1919.708791 -1932.673127 -1943.934403 -1783.389991
79288    gdb_79289              CC1C2C3CC1C(C)C23       2.48811    1.678780    1.434620   0.0687   87.50 -0.2571  0.0919  0.3490  1071.9773  0.208818 -351.177171 -351.169283 -351.168339 -351.208901  32.914 -2229.163599 -2244.656169 -2257.697061 -2073.333662
79289    gdb_79290              CC1C2C3CC1C(C)N23       2.56106    1.705380    1.468360   1.5869   83.82 -0.2320  0.0895  0.3215  1040.9114  0.197212 -367.219083 -367.211329 -367.210385 -367.250727  32.010 -2106.859585 -2121.547061 -2133.994957 -1957.353056
79290    gdb_79291              CC1C2C3CC1C(O)C23       2.49251    1.732410    1.468830   1.2362   80.32 -0.2525  0.0778  0.3303  1015.5903  0.185347 -387.103229 -387.095650 -387.094705 -387.134667  31.616 -2046.431096 -2060.339833 -2072.194105 -1903.532864
79291    gdb_79292              CC1C2C3OC1C(C)C23       2.61744    1.705820    1.464410   1.4437   79.99 -0.2269  0.0918  0.3187  1024.9824  0.184708 -387.096476 -387.088820 -387.087876 -387.128074  31.449 -2042.193528 -2056.053946 -2067.908846 -1899.395697
79292    gdb_79293              CC1C2C3OC1C(O)C23       2.61952    1.758520    1.498210   0.6993   72.84 -0.2281  0.0682  0.2962   969.7632  0.161256 -423.020590 -423.013231 -423.012287 -423.051932  30.143 -1858.241147 -1870.510203 -1881.179111 -1728.397612
79293    gdb_79294              CC1C2CC3C(C2O)N13       2.58451    1.747170    1.505430   2.7578   76.79 -0.2369  0.0702  0.3070   985.8873  0.173610 -403.144760 -403.137314 -403.136370 -403.176114  30.741 -1923.888001 -1936.991016 -1948.252920 -1787.314432
79294    gdb_79295              OC1C2C3C(O)C1CN23       2.51788    1.956280    1.607150   2.6851   68.89 -0.2353  0.0529  0.2882   901.6445  0.151185 -439.069232 -439.062471 -439.061527 -439.099894  28.585 -1740.160268 -1751.915394 -1761.991306 -1616.267401
79295    gdb_79296              OC1C2C3CC1C(O)C23       2.57635    1.746700    1.495320   2.0331   73.14 -0.2454  0.0736  0.3190   961.7602  0.161907 -423.028109 -423.020801 -423.019856 -423.059308  30.366 -1862.959387 -1875.260446 -1885.928726 -1733.026118
79296    gdb_79297              OC1C2C3OC1C(O)C23       2.70346    1.766420    1.519580   2.0821   64.92 -0.2356  0.0657  0.3013   917.0038  0.138000 -458.946096 -458.939089 -458.938145 -458.977180  28.725 -1675.162258 -1685.874465 -1695.357381 -1558.271764
79297    gdb_79298               CC1C2C3CC1C23C#C       3.74540    1.219760    1.123200   0.8534   88.72 -0.2224  0.0389  0.2613  1161.2515  0.159132 -348.679170 -348.671102 -348.670158 -348.711419  32.271 -1917.348729 -1929.174137 -1939.843045 -1788.586393
79298    gdb_79299               CC1C2C3CC1C23C#N       3.75396    1.224730    1.127960   4.5705   82.31 -0.2593  0.0180  0.2772  1132.7571  0.149144 -364.786582 -364.778923 -364.777979 -364.818648  29.961 -1836.146555 -1847.339433 -1857.415345 -1713.646758
79299    gdb_79300               CC1C2C3CN1C23C#C       3.86979    1.255300    1.168580   1.8691   85.06 -0.2302  0.0224  0.2526  1116.9301  0.147355 -364.706258 -364.698342 -364.697398 -364.738381  31.422 -1785.742522 -1796.774130 -1806.850042 -1663.278493
79300    gdb_79301               CC1C2C3CN1C23C#N       3.87864    1.260720    1.173490   5.0143   78.67 -0.2515  0.0007  0.2522  1089.2643  0.137190 -380.811289 -380.803752 -380.802808 -380.843244  29.234 -1703.046248 -1713.426502 -1722.909418 -1586.854172
79301    gdb_79302               CC1C2C3NC1C23C#N       3.88760    1.223900    1.127710   3.3043   78.90 -0.2368  0.0089  0.2457  1113.8035  0.137640 -380.818539 -380.810989 -380.810045 -380.850532  29.316 -1707.595689 -1717.967785 -1727.450701 -1591.427457
79302    gdb_79303               CC1C2C3OC1C23C#C       4.00428    1.221880    1.129310   1.3442   80.86 -0.2297  0.0265  0.2562  1123.1674  0.134740 -384.592827 -384.584976 -384.584032 -384.624951  30.874 -1726.834487 -1737.018331 -1746.501247 -1611.108650
79303    gdb_79304               CC1C2C3OC1C23C#N       4.01775    1.225640    1.133360   3.7781   74.72 -0.2594  0.0040  0.2634  1095.3412  0.124598 -400.698504 -400.691040 -400.690096 -400.730455  28.653 -1644.543584 -1654.081094 -1662.971014 -1535.086562
79304    gdb_79305               CC1C2CC3N1C23C#C       3.76513    1.268530    1.158060   1.8155   84.68 -0.2333  0.0259  0.2592  1120.2449  0.147332 -364.717291 -364.709363 -364.708419 -364.749437  31.383 -1792.665829 -1803.689907 -1813.765819 -1670.216232
79305    gdb_79306               CC1C2CC3N1C23C#N       3.77248    1.273360    1.162620   4.8735   78.42 -0.2629  0.0039  0.2667  1092.8819  0.137129 -380.822213 -380.814653 -380.813709 -380.854200  29.235 -1709.901157 -1720.266978 -1729.749894 -1593.729160
79306    gdb_79307               CC1C2N3CC1C23C#C       3.98491    1.218350    1.134920   1.9879   84.65 -0.2339  0.0231  0.2570  1137.6434  0.147377 -364.714691 -364.706754 -364.705810 -364.746859  31.351 -1791.034305 -1802.052736 -1812.128648 -1668.598514
79307    gdb_79308               CC1C2N3CC1C23C#N       3.99045    1.223060    1.139310   4.9369   78.37 -0.2641  0.0008  0.2649  1110.0190  0.137202 -380.819506 -380.811941 -380.810997 -380.851508  29.192 -1708.202490 -1718.565173 -1728.048089 -1592.039906
79308    gdb_79309               CN1C2C3CC1C23C#C       3.88491    1.253150    1.153690   1.2635   85.46 -0.2157  0.0342  0.2499  1121.4480  0.147151 -364.708112 -364.700201 -364.699257 -364.740200  31.443 -1786.905924 -1797.940669 -1808.016581 -1664.419932
79309    gdb_79310               CN1C2C3CC1C23C#N       3.87897    1.259580    1.158350   4.8234   79.15 -0.2334  0.0126  0.2459  1093.5025  0.137078 -380.814599 -380.807076 -380.806132 -380.846521  29.200 -1705.123303 -1715.512342 -1724.995258 -1588.910519
79310    gdb_79311               OC1C2C3CC1C23C#C       3.83599    1.236120    1.140270   1.1729   81.25 -0.2268  0.0360  0.2628  1101.4353  0.135768 -384.607466 -384.599719 -384.598775 -384.639392  30.930 -1736.020591 -1746.269696 -1755.752612 -1620.170507
79311    gdb_79312               OC1C2C3CC1C23C#N       3.84915    1.241330    1.145700   4.1130   75.01 -0.2632  0.0154  0.2786  1072.8690  0.125716 -400.714564 -400.707212 -400.706268 -400.746321  28.649 -1654.621379 -1664.229169 -1673.119089 -1545.042620
79312    gdb_79313               OC1C2C3NC1C23C#N       4.04941    1.236900    1.146820   2.8243   71.06 -0.2489  0.0030  0.2519  1051.7894  0.114790 -416.749967 -416.743010 -416.742066 -416.781409  27.386 -1528.232909 -1537.199385 -1545.496309 -1424.833858
79313    gdb_79314               OC1C2C3OC1C23C#C       4.13526    1.236090    1.146720   1.4651   72.86 -0.2387  0.0210  0.2597  1062.5810  0.111894 -420.522845 -420.515556 -420.514612 -420.554449  29.024 -1546.586919 -1555.345690 -1563.642614 -1443.649715
79314    gdb_79315               OC1C2C3OC1C23C#N       4.14538    1.240200    1.150990   2.6394   66.98 -0.2676 -0.0020  0.2656  1035.0874  0.101672 -436.627565 -436.620649 -436.619705 -436.659005  26.846 -1463.695490 -1471.799142 -1479.503070 -1367.032749
79315    gdb_79316               OC1C2N3CC1C23C#C       4.08754    1.235600    1.153010   2.9943   77.22 -0.2373  0.0195  0.2568  1077.2215  0.123935 -400.642302 -400.634688 -400.633744 -400.674137  30.027 -1609.276323 -1618.719706 -1627.609626 -1499.746510
79316    gdb_79317               OC1C2N3CC1C23C#N       4.09602    1.240870    1.158220   5.0085   71.12 -0.2661 -0.0028  0.2633  1049.4315  0.113727 -416.746784 -416.739536 -416.738592 -416.778456  27.879 -1526.235547 -1535.019418 -1543.316342 -1422.980824
79317    gdb_79318               CC1C2C3CC1C23C=O       3.42961    1.219660    1.149720   3.4009   82.29 -0.2410 -0.0147  0.2264  1150.9845  0.159532 -385.859243 -385.851265 -385.850321 -385.891856  30.786 -1893.670305 -1905.551560 -1916.220468 -1764.880358
79318    gdb_79319               CC1C2C3CN1C23C=O       3.86802    1.232450    1.155420   2.9882   78.11 -0.2398 -0.0307  0.2090  1116.7087  0.147430 -401.885229 -401.877262 -401.876318 -401.917808  30.199 -1761.372582 -1772.371560 -1782.447472 -1638.938674
79319    gdb_79320               CC1C2C3OC1C23C=O       3.62646    1.224650    1.157810   3.1011   74.67 -0.2412 -0.0255  0.2157  1112.4290  0.135019 -421.771457 -421.763662 -421.762717 -421.803970  29.480 -1702.250567 -1712.468923 -1721.951212 -1586.512807
79320    gdb_79321               CC1C2CC3N1C23C=O       3.52805    1.251060    1.178410   3.0523   78.11 -0.2470 -0.0295  0.2175  1114.6997  0.147568 -401.896921 -401.889029 -401.888085 -401.929468  30.080 -1768.709418 -1779.755459 -1789.831371 -1646.255429
79321    gdb_79322               CC1C2N3CC1C23C=O       3.60132    1.222560    1.154520   3.1015   78.09 -0.2477 -0.0297  0.2180  1129.6919  0.147616 -401.894388 -401.886479 -401.885535 -401.926973  30.046 -1767.119937 -1778.155311 -1788.231223 -1644.689794
79322    gdb_79323               CN1C2C3CC1C23C=O       3.53958    1.253890    1.183030   3.7088   78.93 -0.2235 -0.0198  0.2036  1111.0569  0.147391 -401.887124 -401.879249 -401.878304 -401.919667  30.049 -1762.561712 -1773.618420 -1783.693705 -1640.105213
79323    gdb_79324               OC1C2C3CC1C23C=O       3.50517    1.237220    1.167200   2.3800   74.83 -0.2448 -0.0185  0.2263  1090.4318  0.136080 -421.787421 -421.779733 -421.778789 -421.819754  29.496 -1712.268121 -1722.553621 -1732.036537 -1596.417409
79324    gdb_79325               OC1C2C3OC1C23C=O       3.72398    1.240490    1.176610   2.5734   66.78 -0.2507 -0.0335  0.2172  1051.2826  0.112097 -457.701006 -457.693744 -457.692800 -457.733040  27.674 -1521.708697 -1530.483783 -1538.780707 -1418.785299
79325    gdb_79326               OC1C2N3CC1C23C=O       3.68495    1.241160    1.172770   2.8200   70.71 -0.2511 -0.0328  0.2182  1068.5324  0.124156 -437.822014 -437.814423 -437.813479 -437.854268  28.734 -1585.371368 -1594.828556 -1603.718476 -1475.848457
79326    gdb_79327               CC1C2C3CC1C=CC23       2.75683    1.786890    1.601130   0.4400   85.15 -0.2188  0.0268  0.2456   970.0464  0.186501 -349.978313 -349.971312 -349.970368 -350.009094  30.180 -2104.721034 -2118.993099 -2130.847999 -1961.666553
79327    gdb_79328               CC1C2C3OC1C=CC23       2.92643    1.826510    1.631900   1.3421   77.87 -0.2229  0.0151  0.2380   924.4145  0.162113 -385.896385 -385.889580 -385.888636 -385.927080  28.847 -1916.977244 -1929.594568 -1940.263476 -1786.983735
79328    gdb_79329               OC1C2C3C=CC1CN23       2.50289    1.989730    1.849100   1.3098   74.17 -0.2342  0.0000  0.2342   867.4454  0.151671 -401.942923 -401.936449 -401.935504 -401.973276  27.787 -1797.576087 -1809.511935 -1819.587220 -1673.745343
79329    gdb_79330               OC1C2C3CC1C=CC23       2.81206    1.828910    1.626930   0.8957   78.01 -0.2213  0.0204  0.2417   916.6919  0.163066 -385.903164 -385.896451 -385.895507 -385.933694  28.901 -1921.231128 -1933.906182 -1944.575090 -1791.134079
79330    gdb_79331               OC1C2C3OC1C=CC23       2.97629    1.859080    1.655900   1.5113   70.27 -0.2259  0.0046  0.2305   872.9491  0.138847 -421.821128 -421.814676 -421.813732 -421.851523  27.466 -1733.419566 -1744.480668 -1753.963584 -1616.352742
79331    gdb_79332                CC12CC3CC1C2C3O       2.47555    1.738150    1.438350   1.7070   80.50 -0.2482  0.0741  0.3223  1023.8650  0.185028 -387.108288 -387.100541 -387.099597 -387.139880  32.086 -2049.605664 -2063.408979 -2075.263879 -1906.804068
79332    gdb_79333                CC12CC3CN1C2C3O       2.58140    1.754770    1.476250   2.1653   77.27 -0.2319  0.0684  0.3003   993.7058  0.173333 -403.148511 -403.140934 -403.139990 -403.179966  31.140 -1926.241787 -1939.262599 -1950.524503 -1789.731597
79333    gdb_79334                CC12CC3OC1C2C3O       2.56587    1.768130    1.466520   0.6957   73.43 -0.2251  0.0690  0.2941   980.2386  0.160906 -423.023589 -423.016111 -423.015167 -423.055006  30.575 -1860.123046 -1872.317429 -1882.986337 -1730.326575
79334    gdb_79335                CC12OC3CC1C2C3O       2.52405    1.854720    1.510250   1.8591   73.22 -0.2327  0.0883  0.3210   963.4185  0.161126 -423.032025 -423.024666 -423.023721 -423.063351  30.347 -1865.416712 -1877.685768 -1888.354049 -1735.563137
79335    gdb_79336                CC12OC3OC1C2C3O       2.62213    1.870760    1.533470   1.9352   65.53 -0.2350  0.0818  0.3168   922.2234  0.136974 -458.950859 -458.943747 -458.942803 -458.982053  28.843 -1678.151084 -1688.797401 -1698.280317 -1561.329616
79336    gdb_79337                CC1C2C3CC1CC23C       3.01707    1.460530    1.364180   0.0745   88.32 -0.2484  0.0924  0.3408  1104.6862  0.208528 -351.182591 -351.174615 -351.173670 -351.214339  33.238 -2232.564698 -2248.002047 -2261.042311 -2076.746056
79337    gdb_79338                CC1C2C3CC1CC23O       3.04644    1.480150    1.380230   1.2952   80.59 -0.2359  0.0825  0.3185  1050.8523  0.184878 -387.103076 -387.095423 -387.094479 -387.134502  32.103 -2046.335087 -2060.197388 -2072.052288 -1903.429325
79338    gdb_79339                CC1C2C3CC1OC23C       3.16899    1.491790    1.409490   1.3182   80.88 -0.2240  0.0944  0.3184  1053.3386  0.184152 -387.103750 -387.095928 -387.094984 -387.135481  31.974 -2046.758028 -2060.514280 -2072.369180 -1904.043656
79339    gdb_79340                CC1C2C3OC1CC23C       3.19454    1.485300    1.384650   1.4595   80.88 -0.2253  0.0952  0.3205  1059.5687  0.184258 -387.101806 -387.094016 -387.093071 -387.133472  31.883 -2045.538150 -2059.314483 -2071.168756 -1902.782991
79340    gdb_79341                CC1C2C3OC1CC23O       3.22170    1.505620    1.401480   0.6599   73.12 -0.2190  0.0747  0.2938  1005.8310  0.160595 -423.020842 -423.013381 -423.012437 -423.052177  30.746 -1858.399279 -1870.604329 -1881.273237 -1728.551352
79341    gdb_79342                CC1C2C3OC1OC23C       3.37319    1.517650    1.434240   1.7866   73.31 -0.2335  0.0953  0.3287  1007.8328  0.160189 -423.026707 -423.019158 -423.018214 -423.058267  30.361 -1862.079619 -1874.229448 -1884.898357 -1732.372881
79342    gdb_79343              CC1C2CC3N1C3(C)C2       2.98966    1.538920    1.415040   1.4577   84.71 -0.2307  0.0913  0.3221  1063.6849  0.196754 -367.227189 -367.219325 -367.218381 -367.258877  32.449 -2111.946173 -2126.564623 -2139.012519 -1962.467254
79343    gdb_79344                CC1C2N3CC1CC23C       3.14399    1.474120    1.384030   1.5991   84.67 -0.2313  0.0893  0.3207  1077.8249  0.196696 -367.224777 -367.216876 -367.215932 -367.256526  32.464 -2110.432621 -2125.027853 -2137.475749 -1960.991980
79344    gdb_79345                OC1C2C3CC1CC23O       3.12233    1.503120    1.405300   2.0656   73.52 -0.2391  0.0754  0.3145   994.2966  0.161371 -423.028596 -423.021214 -423.020270 -423.059770  30.863 -1863.264984 -1875.519607 -1886.188515 -1733.316027
79345    gdb_79346                OC1C2C3OC1CC23O       3.30617    1.522950    1.424190   2.0450   65.62 -0.2274  0.0694  0.2969   950.4379  0.137443 -458.947145 -458.940118 -458.939174 -458.978092  29.201 -1675.820515 -1686.520171 -1696.003087 -1558.844053
79346    gdb_79347                CC1C2C3CC1CCC23       2.58601    1.699300    1.514540   0.0473   87.11 -0.2530  0.0806  0.3336  1038.1747  0.210358 -351.182996 -351.175451 -351.174506 -351.214567  31.617 -2232.818839 -2248.526644 -2261.566909 -2076.889128
79347    gdb_79348                CC1C2C3CC1COC23       2.70967    1.721740    1.556440   1.4605   80.11 -0.2177  0.0807  0.2984   986.2785  0.186057 -387.098129 -387.090825 -387.089881 -387.129557  30.149 -2043.230800 -2057.312102 -2069.167002 -1900.326293
79348    gdb_79349                CC1C2C3CC1OCC23       2.67886    1.752140    1.561680   1.4995   80.37 -0.2289  0.0836  0.3125   984.7949  0.185998 -387.102478 -387.095129 -387.094184 -387.133904  30.286 -2045.959837 -2060.012901 -2071.867173 -1903.054074
79349    gdb_79350                CC1C2C3CCC1OC23       2.32148    1.876220    1.749180   1.4011   79.36 -0.2181  0.0779  0.2960   958.5153  0.186371 -387.099872 -387.092625 -387.091681 -387.131108  30.180 -2044.324548 -2058.441618 -2070.296518 -1901.299559
79350    gdb_79351                CC1C2C3COC1CN23       2.44432    1.924300    1.749600   0.8278   76.51 -0.2215  0.0808  0.3023   928.5469  0.174346 -403.140025 -403.132848 -403.131904 -403.171239  29.354 -1920.916746 -1934.188561 -1945.450465 -1784.255326
79351    gdb_79352                CC1C2C3COC1OC23       2.45028    1.946440    1.797880   2.1493   72.46 -0.2317  0.0809  0.3126   905.2523  0.162161 -423.026094 -423.019070 -423.018125 -423.057218  28.652 -1861.694956 -1874.174228 -1884.842508 -1731.714624
79352    gdb_79353                CC1C2C3OC1COC23       2.82400    1.761410    1.602880   1.3322   72.94 -0.2193  0.0804  0.2997   939.4558  0.161762 -423.014981 -423.007914 -423.006969 -423.046200  28.774 -1854.721449 -1867.173737 -1877.842018 -1724.800730
79353    gdb_79354              CC1C2CC3C(CO2)N13       2.68905    1.805720    1.623180   0.7503   76.91 -0.2209  0.0862  0.3071   951.0981  0.174143 -403.142510 -403.135309 -403.134364 -403.173773  29.477 -1922.476105 -1935.732861 -1946.994137 -1785.845433
79354    gdb_79355                CN1C2C3CC1COC23       2.79252    1.793760    1.615350   1.8589   76.91 -0.2041  0.0761  0.2802   945.9820  0.174258 -403.127144 -403.120024 -403.119079 -403.158306  29.374 -1912.833802 -1926.141386 -1937.402662 -1776.139752
79355    gdb_79356                OC1C2C3CC1CCC23       2.63900    1.722170    1.529190   1.6879   79.67 -0.2513  0.0746  0.3259   986.3349  0.186866 -387.109133 -387.101823 -387.100879 -387.140509  30.477 -2050.135909 -2064.213446 -2076.068346 -1907.198771
79356    gdb_79357                OC1C2C3CC1CCN23       2.69726    1.772210    1.574250   2.3704   76.65 -0.2200  0.0694  0.2894   952.9723  0.174835 -403.143512 -403.136322 -403.135378 -403.174793  29.634 -1923.104869 -1936.368527 -1947.630431 -1786.485493
79357    gdb_79358                OC1C2C3CC1COC23       2.78032    1.755180    1.575020   1.5289   73.15 -0.2233  0.0720  0.2954   932.9189  0.162541 -423.023254 -423.016222 -423.015278 -423.054428  28.917 -1859.912831 -1872.387082 -1883.055990 -1729.963874
79358    gdb_79359                OC1C2C3CC1OCC23       2.73813    1.788900    1.583230   0.2819   73.31 -0.2313  0.0734  0.3047   931.4883  0.162608 -423.027406 -423.020368 -423.019424 -423.058506  29.001 -1862.518248 -1874.988734 -1885.657642 -1732.522856
79359    gdb_79360                OC1C2C3CCC1CN23       2.35377    1.909040    1.751270   2.1443   76.20 -0.2208  0.0631  0.2840   928.2762  0.175110 -403.144153 -403.136949 -403.136004 -403.175572  29.569 -1923.507103 -1936.761975 -1948.023252 -1786.974322
79360    gdb_79361                OC1C2C3CCC1OC23       2.34612    1.937750    1.814780   0.9162   72.45 -0.2210  0.0638  0.2848   902.5539  0.162800 -423.024178 -423.017168 -423.016223 -423.055281  28.954 -1860.492649 -1872.980706 -1883.648986 -1730.499140
79361    gdb_79362                OC1C2C3COC1CN23       2.49605    1.977330    1.792220   1.1709   68.99 -0.2311  0.0768  0.3078   873.8622  0.151435 -439.065341 -439.058713 -439.057769 -439.096005  27.636 -1737.718631 -1749.557215 -1759.633127 -1613.827019
79362    gdb_79363                OC1C2C3COC1OC23       2.50136    2.002660    1.840370   2.0220   65.06 -0.2396  0.0775  0.3171   851.3695  0.139047 -458.951391 -458.944836 -458.943892 -458.982107  27.053 -1678.484919 -1689.480759 -1698.963675 -1561.363501
79363    gdb_79364                OC1C2C3NCC1OC23       2.42842    1.947010    1.807570   0.9031   69.15 -0.1917  0.0643  0.2560   881.1141  0.151281 -439.056415 -439.049499 -439.048554 -439.087426  28.438 -1732.117485 -1743.775347 -1753.850632 -1608.443619
79364    gdb_79365                OC1C2C3OC1COC23       2.88948    1.784400    1.616950   0.5862   65.57 -0.2272  0.0741  0.3013   888.9108  0.138432 -458.940174 -458.933436 -458.932492 -458.971134  27.436 -1671.446150 -1682.327156 -1691.810072 -1554.477845
79365    gdb_79366             CC1C2C3CC2(C#C)C13       3.02884    1.411540    1.101080   0.6717   87.80 -0.2497  0.0425  0.2923  1148.6125  0.158523 -348.651936 -348.643928 -348.642984 -348.684101  32.123 -1900.259149 -1912.122207 -1922.791115 -1771.444102
79366    gdb_79367             CC1C2C3CC2(C#C)N13       3.07998    1.466300    1.139350   1.6578   84.26 -0.2318  0.0233  0.2551  1106.3199  0.146649 -364.684054 -364.676141 -364.675197 -364.716122  31.456 -1771.809312 -1782.842803 -1792.918715 -1649.310770
79367    gdb_79368             CC1C2C3CC2(C#N)C13       3.04483    1.417010    1.106830   4.3027   81.79 -0.2969  0.0222  0.3191  1121.3515  0.148353 -364.759154 -364.751504 -364.750560 -364.791168  29.980 -1818.935238 -1830.133764 -1840.209676 -1696.402811
79368    gdb_79369             CC1C2C3CC2(C#N)N13       3.09099    1.473890    1.145620   4.4773   78.29 -0.2530  0.0023  0.2553  1079.6207  0.136394 -380.788873 -380.781315 -380.780371 -380.820774  29.375 -1688.980007 -1699.347083 -1708.829999 -1572.754045
79369    gdb_79370             CC1C2C3NC2(C#N)C13       3.20706    1.391010    1.109050   4.5235   77.90 -0.2504  0.0034  0.2538  1103.9094  0.136768 -380.789761 -380.782208 -380.781264 -380.821747  29.323 -1689.537235 -1699.907448 -1709.390364 -1573.364611
79370    gdb_79371             CC1C2C3OC2(C#C)C13       3.32923    1.366680    1.105430   2.1611   79.74 -0.2345  0.0125  0.2470  1116.1638  0.133955 -384.561883 -384.554031 -384.553087 -384.594016  30.942 -1707.416848 -1717.600065 -1727.082981 -1591.696659
79371    gdb_79372             CC1C2C3OC2(C#N)C13       3.34562    1.371940    1.111010   4.7892   73.85 -0.2584 -0.0103  0.2481  1089.5567  0.123646 -400.664991 -400.657487 -400.656543 -400.696964  28.891 -1623.513875 -1633.026284 -1641.916204 -1514.070658
79372    gdb_79373             CC1C2N3CC2(C#C)C13       3.19777    1.387000    1.100590   1.2428   83.81 -0.2411  0.0323  0.2734  1132.8533  0.146787 -364.683120 -364.675198 -364.674254 -364.715278  31.336 -1771.223219 -1782.251062 -1792.326974 -1648.781153
79373    gdb_79374             CC1C2N3CC2(C#N)C13       3.21034    1.391700    1.105460   2.5971   78.00 -0.2598  0.0115  0.2713  1106.0634  0.136500 -380.788938 -380.781352 -380.780408 -380.820954  29.296 -1689.020795 -1699.370301 -1708.853217 -1572.866996
79374    gdb_79375             CN1C2C3CC2(C#C)C13       2.38299    1.884900    1.210070   0.5813   84.47 -0.2107  0.0312  0.2419  1045.9385  0.146492 -364.678012 -364.670128 -364.669184 -364.709955  31.503 -1768.017903 -1779.069591 -1789.145503 -1645.440922
79375    gdb_79376             CN1C2C3CC2(C#N)C13       2.37975    1.910410    1.219910   3.3313   78.53 -0.2318  0.0104  0.2422  1018.9710  0.136289 -380.784811 -380.777286 -380.776342 -380.816610  29.362 -1686.431065 -1696.818849 -1706.301765 -1570.141097
79376    gdb_79377             CN1C2C3NC2(C#C)C13       2.43462    1.871710    1.215440   1.3274   80.51 -0.2172  0.0187  0.2359  1026.0387  0.134937 -380.709652 -380.701891 -380.700947 -380.741553  30.778 -1639.268116 -1649.507808 -1658.990724 -1523.042154
79377    gdb_79378             CN1C2C3NC2(C#N)C13       2.43389    1.892680    1.224330   3.4240   74.66 -0.2381 -0.0028  0.2352  1000.0016  0.124685 -396.814213 -396.806806 -396.805862 -396.845952  28.688 -1556.276913 -1565.849563 -1574.739483 -1446.326669
79378    gdb_79379             CN1C2C3OC2(C#C)C13       2.48670    1.852760    1.218170   1.6015   76.44 -0.2262  0.0057  0.2319  1010.8314  0.121825 -400.585946 -400.578244 -400.577300 -400.617840  30.282 -1573.912426 -1583.300588 -1592.190508 -1464.419636
79379    gdb_79380             CN1C2C3OC2(C#N)C13       2.48815    1.870820    1.226600   3.5950   70.67 -0.2469 -0.0169  0.2299   985.3421  0.111422 -416.688513 -416.681137 -416.680193 -416.720280  28.277 -1489.669970 -1498.373520 -1506.670444 -1386.474860
79380    gdb_79381             OC1C2C3CC2(C#C)C13       3.11136    1.419810    1.113030   1.1126   80.20 -0.2503  0.0401  0.2905  1091.6509  0.135096 -384.577064 -384.569333 -384.568389 -384.609009  30.842 -1716.943063 -1727.202207 -1736.685123 -1601.104901
79381    gdb_79382             OC1C2C3CC2(C#N)C13       3.13101    1.425790    1.119390   3.6048   74.36 -0.2750  0.0198  0.2948  1064.1691  0.124942 -400.683996 -400.676635 -400.675691 -400.715771  28.680 -1635.439684 -1645.041826 -1653.931746 -1525.872220
79382    gdb_79383             OC1C2C3NC2(C#C)C13       3.28215    1.394190    1.115590   2.5841   76.28 -0.2281  0.0229  0.2510  1073.4671  0.123637 -400.609161 -400.601562 -400.600618 -400.641040  30.097 -1588.480048 -1597.932843 -1606.822763 -1478.977845
79383    gdb_79384             OC1C2C3NC2(C#N)C13       3.30363    1.399460    1.121610   4.2256   70.51 -0.2492  0.0011  0.2503  1046.5313  0.113359 -416.713961 -416.706715 -416.705770 -416.745676  28.016 -1505.638820 -1514.423946 -1522.720242 -1402.411079
79384    gdb_79385             OC1C2C3OC2(C#C)C13       3.43079    1.374840    1.117760   2.6345   72.23 -0.2356  0.0104  0.2460  1058.5649  0.110568 -420.486103 -420.478565 -420.477621 -420.517956  29.620 -1523.530984 -1532.133505 -1540.430429 -1420.750029
79385    gdb_79386             OC1C2C3OC2(C#N)C13       3.45292    1.380170    1.123830   4.3584   66.52 -0.2589 -0.0126  0.2463  1031.8672  0.100227 -436.588915 -436.581723 -436.580779 -436.620604  27.578 -1439.442268 -1447.372726 -1455.076654 -1342.935776
79386    gdb_79387             OC1C2N3CC2(C#C)C13       3.30200    1.390660    1.109760   1.7354   75.88 -0.2537  0.0278  0.2815  1076.6585  0.123739 -400.609174 -400.601730 -400.600786 -400.640925  29.681 -1588.488205 -1598.038265 -1606.928185 -1478.905681
79387    gdb_79388             OC1C2N3CC2(C#N)C13       3.31354    1.395220    1.114440   2.6979   70.25 -0.2730  0.0060  0.2790  1050.3347  0.113458 -416.714069 -416.706975 -416.706031 -416.745651  27.622 -1505.706590 -1514.587098 -1522.884022 -1402.395391
79388    gdb_79389              CC12C(O)C3C1CC23O       2.40989    1.546240    1.453830   2.2950   75.38 -0.2471  0.0679  0.3150  1029.8095  0.157879 -422.954604 -422.946060 -422.945116 -422.987028  33.649 -1816.834338 -1828.359796 -1839.028704 -1687.669768
79389    gdb_79390              CC12C(O)C3N1CC23O       2.48741    1.569700    1.471290   2.3303   71.98 -0.2494  0.0649  0.3142  1002.4834  0.146389 -438.992560 -438.984235 -438.983291 -439.024852  32.595 -1692.047898 -1702.821600 -1712.897512 -1569.177871
79390    gdb_79391              CC12CC3C1C(O)C23C       2.12040    1.683840    1.525680   1.6442   82.85 -0.2466  0.0627  0.3093  1051.6823  0.180927 -387.026798 -387.017716 -387.016772 -387.059927  35.138 -1998.469955 -2011.435546 -2023.290446 -1856.632841
79391    gdb_79392              CC12CC3C1C(O)C23O       2.16818    1.722120    1.531300   1.6585   75.31 -0.2418  0.0554  0.2972  1005.5088  0.157549 -422.953116 -422.944323 -422.943379 -422.986005  33.880 -1815.900604 -1827.269812 -1837.938720 -1687.027826
79392    gdb_79393              CC12CN3C1C(O)C23C       2.13046    1.768730    1.555050   1.3754   79.47 -0.2266  0.0640  0.2906  1019.8764  0.169396 -403.060265 -403.051467 -403.050523 -403.092907  34.252 -1870.866628 -1883.121251 -1894.383155 -1735.101291
79393    gdb_79394              CC12NC3C1C(O)C23O       2.19793    1.720620    1.530470   1.5005   71.39 -0.2186  0.0495  0.2681   986.5208  0.146200 -438.988504 -438.979815 -438.978870 -439.021375  33.155 -1689.502722 -1700.048010 -1710.123295 -1566.996022
79394    gdb_79395              CC12OC3C1C(O)C23C       2.18744    1.729220    1.563970   2.2528   75.33 -0.2245  0.0727  0.2972  1001.5329  0.156872 -422.945274 -422.936596 -422.935651 -422.977848  33.705 -1810.979679 -1822.421050 -1833.089331 -1681.909235
79395    gdb_79396              CC12OC3C1C(O)C23O       2.23991    1.754220    1.561350   3.3333   67.90 -0.2240  0.0611  0.2851   959.7354  0.133371 -458.869287 -458.860901 -458.859956 -458.901623  32.461 -1626.963920 -1636.810791 -1646.293079 -1510.859067
79396    gdb_79397              CC1C2C3CC2(C)C13C       2.35033    1.500360    1.419280   0.2827   90.53 -0.2679  0.0920  0.3599  1132.4961  0.204486 -351.101761 -351.092584 -351.091640 -351.134729  36.239 -2181.843145 -2196.526856 -2209.567748 -2026.790064
79397    gdb_79398              CC1C2C3CC2(C)C13O       2.42536    1.506440    1.446910   1.1776   83.07 -0.2495  0.0734  0.3228  1085.5157  0.181126 -387.028846 -387.019958 -387.019014 -387.061554  35.005 -1999.755094 -2012.842422 -2024.697322 -1857.653798
79398    gdb_79399              CC1C2C3CC2(O)C13C       2.38534    1.527100    1.426620   1.4204   82.92 -0.2464  0.0732  0.3196  1084.7464  0.181216 -387.028530 -387.019698 -387.018754 -387.061171  34.934 -1999.556801 -2012.679269 -2024.534169 -1857.413462
79399    gdb_79400              CC1C2C3CC2(O)C13O       2.45852    1.535050    1.458670   1.7560   75.37 -0.2519  0.0649  0.3167  1036.7532  0.157820 -422.955608 -422.947065 -422.946121 -422.988001  33.688 -1817.464357 -1828.990442 -1839.659350 -1688.280334
79400    gdb_79401              CC1C2C3OC2(C)C13C       2.47599    1.513120    1.389320   1.8635   82.55 -0.2231  0.0851  0.3082  1098.1071  0.180187 -387.019255 -387.010236 -387.009292 -387.052192  35.047 -1993.736655 -2006.741779 -2018.596679 -1851.779059
79401    gdb_79402              CC1C2C3OC2(C)C13O       2.55598    1.517110    1.411290   2.6340   75.21 -0.2227  0.0650  0.2877  1053.0247  0.156581 -422.943361 -422.934574 -422.933630 -422.976128  33.892 -1809.779254 -1821.152227 -1831.821135 -1680.829920
79402    gdb_79403              CC1C2N3CC2(C)C13C       2.41225    1.520310    1.432450   1.8254   86.84 -0.2213  0.0892  0.3105  1107.7637  0.192776 -367.136173 -367.127080 -367.126136 -367.169112  35.547 -2054.832814 -2068.680055 -2081.127951 -1906.138909
79403    gdb_79404              CC1C2N3CC2(O)C13C       2.44590    1.548160    1.436820   1.8102   79.53 -0.2376  0.0706  0.3082  1060.1490  0.169439 -403.065386 -403.056619 -403.055675 -403.098029  34.225 -1874.080101 -1886.354177 -1897.616081 -1738.315392
79404    gdb_79405              CC1N2C3CC2(C)C13C       2.32584    1.564430    1.443350   1.8189   86.80 -0.2207  0.0897  0.3104  1103.2969  0.192776 -367.137732 -367.128635 -367.127690 -367.170653  35.613 -2055.811100 -2069.655831 -2082.103100 -1907.105900
79405    gdb_79406              CC1N2C3CC2(C)C13O       2.39955    1.567930    1.470650   1.5156   79.67 -0.2372  0.0716  0.3088  1056.3874  0.169405 -403.067444 -403.058657 -403.057713 -403.100071  34.325 -1875.371515 -1887.633041 -1898.894945 -1739.596765
79406    gdb_79407              CN1C2C3CC2(C)C13C       2.15182    1.701540    1.535270   1.1778   87.23 -0.2009  0.0860  0.2869  1069.0613  0.192345 -367.127624 -367.118439 -367.117495 -367.160716  35.725 -2049.468239 -2063.257750 -2075.705646 -1900.870343
79407    gdb_79408              CN1C2C3NC2(C)C13C       2.19436    1.704120    1.544670   1.3184   83.44 -0.2067  0.0834  0.2902  1046.3076  0.180962 -383.164352 -383.155319 -383.154375 -383.197303  34.979 -1923.911219 -1936.906930 -1948.761830 -1781.602217
79408    gdb_79409              CN1C2C3OC2(C)C13C       2.22673    1.698380    1.542820   1.6296   79.33 -0.2149  0.0786  0.2935  1030.8765  0.167923 -403.044267 -403.035268 -403.034324 -403.077254  34.502 -1860.827739 -1872.956233 -1884.218137 -1725.278892
79409    gdb_79410              OC1C2C3CC2(O)C13O       2.47485    1.554630    1.477550   1.8528   67.72 -0.2487  0.0598  0.3085   984.3000  0.134485 -458.880796 -458.872565 -458.871621 -458.912948  32.362 -1634.185921 -1644.130056 -1653.612972 -1517.965606
79410    gdb_79411             CC1C2C3CC2(C3)C1=O       2.69315    1.609460    1.257970   2.6850   82.05 -0.2340 -0.0174  0.2166  1059.3194  0.159477 -385.789533 -385.781782 -385.780838 -385.821666  30.645 -1849.926652 -1861.950352 -1872.619260 -1720.835501
79411    gdb_79412             CC1C2C3CC2(O3)C1=O       2.70220    1.632480    1.264340   3.4626   74.40 -0.2460 -0.0361  0.2099  1020.2354  0.134247 -421.688968 -421.681208 -421.680264 -421.721157  30.075 -1650.487977 -1660.728296 -1670.211212 -1534.546904
79412    gdb_79413             CC1C2N3CC2(C3)C1=O       2.77096    1.596380    1.249580   0.9656   78.25 -0.2168 -0.0273  0.1895  1043.0807  0.147395 -401.805237 -401.797456 -401.796511 -401.837553  30.180 -1711.176882 -1722.292577 -1732.367861 -1588.577939
79413    gdb_79414             CC1N2C3CC2(C3)C1=O       2.70759    1.675390    1.304640   2.6667   78.84 -0.2158 -0.0247  0.1911  1020.8127  0.146874 -401.825223 -401.817504 -401.816560 -401.857263  30.401 -1723.718277 -1734.872877 -1744.948789 -1600.946141
79414    gdb_79415             CN1C2C3CC2(C3)C1=O       3.10140    1.527050    1.238250   3.3092   79.54 -0.2373  0.0176  0.2549  1051.2728  0.148265 -401.850364 -401.842726 -401.841781 -401.882498  29.525 -1739.494481 -1750.699909 -1760.775194 -1616.781331
79415    gdb_79416             CN1C2C3CC2(N3)C1=O       3.14629    1.513430    1.232670   3.7261   76.13 -0.2384  0.0033  0.2417  1035.3144  0.136262 -417.873994 -417.866328 -417.865383 -417.906236  29.195 -1605.718347 -1616.017025 -1625.499314 -1489.450342
79416    gdb_79417             CN1C2C3CC2(O3)C1=N       3.12045    1.536770    1.241700   3.9200   76.72 -0.2387  0.0000  0.2387  1032.1569  0.134612 -417.836895 -417.829049 -417.828105 -417.869252  30.071 -1582.438391 -1592.624117 -1602.107033 -1466.242549
79417    gdb_79418             CN1C2C3CC2(O3)C1=O       3.16415    1.520940    1.237050   3.7853   72.08 -0.2498 -0.0060  0.2438  1017.1616  0.122897 -437.744444 -437.736735 -437.735791 -437.776770  29.004 -1536.695495 -1546.078637 -1554.968557 -1427.217765
79418    gdb_79419             OC1C2C3CC2(C3)C1=O       2.71050    1.683890    1.298650   1.5490   74.88 -0.2312 -0.0280  0.2032   995.0423  0.135895 -421.712821 -421.705346 -421.704402 -421.744725  29.368 -1665.455949 -1675.875109 -1685.358025 -1549.336036
79419    gdb_79420             OC1C2C3CC2(N3)C1=O       2.69997    1.699590    1.298150   2.2668   71.29 -0.2372 -0.0370  0.2002   975.4252  0.123953 -437.739255 -437.731801 -437.730857 -437.771176  29.005 -1533.439351 -1542.982508 -1551.872428 -1423.707479
79420    gdb_79421             OC1C2C3CC2(O3)C1=O       2.69175    1.725220    1.305860   2.6907   67.41 -0.2461 -0.0438  0.2023   955.5893  0.110576 -457.612106 -457.604636 -457.603692 -457.644021  28.826 -1465.923147 -1474.567711 -1482.864635 -1362.925075
79421    gdb_79422             OC1C2N3CC2(C3)C1=O       2.79025    1.667540    1.288610   0.5818   71.11 -0.2194 -0.0387  0.1807   980.0170  0.123784 -437.727063 -437.719569 -437.718624 -437.759141  28.912 -1525.788761 -1535.306818 -1544.196110 -1416.155409
79422    gdb_79423             CC1C2C3CC2(C=O)C13       3.57358    1.246370    1.050320   3.1009   81.56 -0.2426 -0.0258  0.2168  1178.3925  0.158651 -385.827013 -385.818992 -385.818048 -385.859582  30.909 -1873.445690 -1885.299962 -1895.968870 -1744.628132
79423    gdb_79424             CC1C2C3CC2(C=O)N13       2.73737    1.585630    1.173100   2.3246   77.27 -0.2421 -0.0429  0.1992  1078.6249  0.146575 -401.857596 -401.849572 -401.848627 -401.890460  30.355 -1744.032626 -1754.995836 -1765.071120 -1621.777558
79424    gdb_79425             CC1C2C3OC2(C=O)C13       3.93346    1.227510    1.062100   4.5334   73.88 -0.2452 -0.0371  0.2082  1141.6309  0.133964 -421.736297 -421.728448 -421.727504 -421.768752  29.783 -1680.187350 -1690.371822 -1699.854738 -1564.413195
79425    gdb_79426             CC1C2N3CC2(C=O)C13       3.76399    1.233030    1.050480   2.2813   77.60 -0.2283 -0.0367  0.1916  1162.3013  0.146705 -401.856417 -401.848436 -401.847491 -401.889055  30.291 -1743.292793 -1754.282986 -1764.358270 -1620.895908
79426    gdb_79427             CN1C2C3CC2(C=O)C13       2.26122    1.971260    1.239770   2.3239   78.23 -0.2190 -0.0343  0.1847  1026.5769  0.146367 -401.851612 -401.843572 -401.842628 -401.884648  30.343 -1740.277612 -1751.230782 -1761.306694 -1618.130475
79427    gdb_79428             CN1C2C3NC2(C=O)C13       2.26441    2.036410    1.237610   1.6532   73.94 -0.2244 -0.0486  0.1757  1003.5968  0.134900 -417.885222 -417.877419 -417.876474 -417.917637  29.690 -1612.764018 -1622.976727 -1632.459016 -1496.604572
79428    gdb_79429             CN1C2C3OC2(C=O)C13       2.88564    1.573040    1.160860   3.4860   70.53 -0.2347 -0.0462  0.1885  1040.4296  0.121515 -437.759046 -437.751233 -437.750289 -437.791627  29.250 -1545.858381 -1555.176262 -1564.066182 -1436.540666
79429    gdb_79430             OC1C2C3CC2(C=O)C13       3.66930    1.254540    1.060850   2.8207   74.18 -0.2468 -0.0285  0.2182  1118.9059  0.135140 -421.752310 -421.744552 -421.743608 -421.784678  29.658 -1690.235652 -1700.477226 -1709.960142 -1574.406903
79430    gdb_79431             OC1C2C3NC2(C=O)C13       2.77983    1.580800    1.156030   1.9985   69.75 -0.2379 -0.0413  0.1966  1034.9375  0.123576 -437.785838 -437.778140 -437.777196 -437.818304  29.021 -1562.670602 -1572.060647 -1580.950567 -1453.280724
79431    gdb_79432             OC1C2C3OC2(C=O)C13       4.04547    1.236320    1.073070   4.4873   66.63 -0.2467 -0.0396  0.2071  1081.8061  0.110486 -457.660773 -457.653211 -457.652267 -457.692977  28.505 -1496.462128 -1505.048961 -1513.345885 -1393.645406
79432    gdb_79433             OC1C2N3CC2(C=O)C13       3.87601    1.239970    1.059420   0.7091   69.82 -0.2393 -0.0424  0.1969  1102.7446  0.123658 -437.782603 -437.775093 -437.774149 -437.814856  28.621 -1560.640611 -1570.148627 -1579.038547 -1451.117073
79433    gdb_79434             CC1C2C3CC(N13)C2=O       2.90633    1.746960    1.356920   2.2568   75.33 -0.2201 -0.0120  0.2081   983.0713  0.149338 -401.912046 -401.904990 -401.904046 -401.943255  28.552 -1778.200491 -1789.771130 -1799.847042 -1654.906895
79434    gdb_79435             CC1C2C3CC2C(=O)C13       2.82383    1.711460    1.326820   3.1873   78.97 -0.2285 -0.0008  0.2276  1014.2756  0.161126 -385.877448 -385.870296 -385.869351 -385.908724  29.283 -1905.094106 -1917.493684 -1928.161965 -1775.465179
79435    gdb_79436               CC1C2C3CN2C1C3=O       2.50826    2.045370    1.470380   2.1853   74.75 -0.2212 -0.0151  0.2062   939.5754  0.149435 -401.910519 -401.903448 -401.902504 -401.941774  28.469 -1777.242285 -1788.803511 -1798.879423 -1653.977555
79436    gdb_79437             CC1C2C3OC2C(=O)C13       2.87975    1.739370    1.341810   3.5820   71.06 -0.2281 -0.0174  0.2107   973.3819  0.136897 -421.791348 -421.784389 -421.783445 -421.822546  27.938 -1714.732348 -1725.475302 -1734.958219 -1598.169414
79437    gdb_79438             CN1C2C3CC2C(=O)C13       2.86493    1.785910    1.371780   3.7624   75.70 -0.2140 -0.0051  0.2089   976.1416  0.149038 -401.902175 -401.895125 -401.894181 -401.933347  28.642 -1772.006350 -1783.580753 -1793.656665 -1648.689536
79438    gdb_79439             CN1C2C3NC2C(=O)C13       2.87628    1.813090    1.380770   4.4640   71.85 -0.2181 -0.0123  0.2059   953.8556  0.137396 -417.932361 -417.925406 -417.924461 -417.963469  28.089 -1642.344165 -1653.089002 -1662.571290 -1525.364565
79439    gdb_79440             CN1C2C3OC2C(=O)C13       2.91687    1.814950    1.385240   3.7763   67.98 -0.2207 -0.0236  0.1971   936.7635  0.124695 -437.814411 -437.807551 -437.806607 -437.845510  27.319 -1580.600417 -1590.516314 -1599.406234 -1470.352733
79440    gdb_79441             OC1C2C3CC2C(=O)C13       2.87693    1.737750    1.344610   2.0390   71.72 -0.2324 -0.0067  0.2257   959.0443  0.137587 -421.800934 -421.794062 -421.793118 -421.831982  28.037 -1720.747650 -1731.545197 -1741.028113 -1604.090589
79441    gdb_79442               OC1C2C3CN2C1C3=O       2.52233    2.120570    1.511550   1.9218   67.60 -0.2243 -0.0149  0.2094   884.9428  0.125802 -437.834818 -437.828001 -437.827056 -437.865869  27.248 -1593.405993 -1603.348873 -1612.238166 -1483.128189
79442    gdb_79443             OC1C2C3NC2C(=O)C13       2.89546    1.764240    1.356020   2.9060   67.84 -0.2263 -0.0125  0.2138   935.6401  0.126096 -437.831933 -437.825178 -437.824234 -437.862898  27.405 -1591.595630 -1601.577416 -1610.467336 -1481.263860
79443    gdb_79444             OC1C2C3OC2C(=O)C13       2.93614    1.766530    1.360180   2.7398   63.92 -0.2331 -0.0238  0.2093   918.5962  0.113335 -457.714097 -457.707429 -457.706485 -457.745059  26.684 -1529.923418 -1539.071244 -1547.368168 -1426.327329
79444    gdb_79445              CC1C2C3CC(C2O)N13       2.44198    1.931120    1.348010   1.7867   77.98 -0.2215  0.0748  0.2964  1013.0645  0.172940 -403.092331 -403.084827 -403.083883 -403.123722  30.944 -1890.988331 -1904.054951 -1915.316855 -1754.437980
79445    gdb_79446              CC1C2C3CC2C(C)C13       3.04327    1.490590    1.251580   0.0783   89.03 -0.2650  0.0960  0.3610  1129.9804  0.208195 -351.128988 -351.121099 -351.120155 -351.160737  32.870 -2198.928333 -2214.420275 -2227.461167 -2043.110318
79446    gdb_79447              CC1C2C3CC2C(O)C13       3.15675    1.507160    1.278570   1.3105   81.72 -0.2541  0.0784  0.3325  1071.0207  0.184615 -387.056177 -387.048568 -387.047624 -387.087638  31.652 -2016.905542 -2030.795454 -2042.650354 -1874.021743
79447    gdb_79448                CC1C2C3CN2C1C3O       2.71594    1.738380    1.366520   2.6751   77.89 -0.2251  0.0723  0.2974  1013.7420  0.173081 -403.089561 -403.082047 -403.081103 -403.121055  30.828 -1889.250131 -1902.310476 -1913.572380 -1752.764414
79448    gdb_79449              CC1C2C3OC2C(C)C13       3.21698    1.502440    1.273010   1.6623   81.19 -0.2371  0.0801  0.3172  1083.8273  0.183984 -387.054257 -387.046565 -387.045621 -387.085895  31.509 -2015.700725 -2029.538554 -2041.393454 -1872.927995
79449    gdb_79450              CC1C2C3OC2C(O)C13       3.36144    1.512920    1.296290   2.3785   73.49 -0.2411  0.0668  0.3079  1026.4666  0.161101 -422.983066 -422.975939 -422.974995 -423.014202  29.636 -1834.694499 -1847.109137 -1857.778045 -1704.721697
79450    gdb_79451              CC1C2CC3C2C(O)C13       3.08201    1.503260    1.260240   1.5826   81.27 -0.2432  0.0745  0.3178  1075.9278  0.184620 -387.052330 -387.044668 -387.043724 -387.083909  31.746 -2014.491515 -2028.348169 -2040.203069 -1871.681762
79451    gdb_79452              CC1C2CN3C2C(O)C13       3.18627    1.527210    1.288790   2.2805   77.66 -0.2344  0.0836  0.3180  1045.7556  0.173307 -403.089442 -403.082068 -403.081124 -403.120813  30.541 -1889.175458 -1902.323654 -1913.585558 -1752.612557
79452    gdb_79453              CC1C2OC3C2C(O)C13       3.26311    1.529250    1.294420   2.1276   73.90 -0.2401  0.0672  0.3073  1025.0806  0.160458 -422.977595 -422.970200 -422.969256 -423.008976  30.242 -1831.261397 -1843.507863 -1854.176771 -1701.442335
79453    gdb_79454              CC1C2OC3C2N(C)C13       2.79239    1.747640    1.368410   1.6146   78.04 -0.2146  0.0783  0.2929  1015.3147  0.171909 -403.087510 -403.079858 -403.078913 -403.119217  30.874 -1887.963110 -1900.936859 -1912.198136 -1751.611052
79454    gdb_79455              CN1C2C3OC2C(O)C13       3.40816    1.575840    1.337440   2.3967   70.27 -0.2190  0.0557  0.2747   987.0623  0.149016 -439.009843 -439.002829 -439.001885 -439.040874  28.963 -1702.893136 -1714.489502 -1724.565414 -1579.231820
79455    gdb_79456              OC1C2C3CC2C(O)C13       3.15892    1.514550    1.275510   2.3350   73.68 -0.2438  0.0643  0.3081  1022.4646  0.161022 -422.978305 -422.970871 -422.969927 -423.009698  30.617 -1831.706929 -1843.928921 -1854.597829 -1701.895397
79456    gdb_79457                OC1C2C3CN2C1C3O       2.74415    1.789760    1.396570   2.2394   70.48 -0.2258  0.0609  0.2867   955.4979  0.149590 -439.016485 -439.009210 -439.008266 -439.047756  29.622 -1707.061051 -1718.493637 -1728.569549 -1583.550337
79457    gdb_79458              OC1C2C3OC2C(O)C13       3.43055    1.534190    1.313510   1.7730   66.16 -0.2451  0.0624  0.3075   969.3530  0.137629 -458.906059 -458.899231 -458.898287 -458.936936  28.350 -1650.038681 -1660.863211 -1670.346127 -1533.018292
79458    gdb_79459                CC12CC3CC1C3C2O       2.42363    1.831700    1.450130   1.4569   81.17 -0.2495  0.0706  0.3201  1009.9605  0.184315 -387.064863 -387.057108 -387.056164 -387.096466  32.117 -2022.356085 -2036.154381 -2048.009281 -1879.561392
79459    gdb_79460                CC12CC3CN1C3C2O       2.46671    1.901230    1.505890   1.2860   78.05 -0.2262  0.0671  0.2933   973.2000  0.172447 -403.099837 -403.092134 -403.091190 -403.131434  31.399 -1895.698414 -1908.640160 -1919.902064 -1759.277330
79460    gdb_79461                CC12CC3OC1C3C2O       2.47715    1.846010    1.455530   0.6509   73.39 -0.2360  0.0636  0.2996   970.8498  0.159977 -422.983706 -422.976097 -422.975153 -423.015294  30.872 -1835.096105 -1847.208283 -1857.877191 -1705.406937
79461    gdb_79462                CC12CN3CC1C3C2O       2.46022    1.875960    1.469780   1.4787   77.41 -0.2263  0.0649  0.2913   982.8176  0.172636 -403.091414 -403.083740 -403.082796 -403.123022  31.317 -1890.412906 -1903.372849 -1914.634753 -1753.998724
79462    gdb_79463                CC12OC3CC1C3C2O       2.54138    1.922690    1.524300   1.8939   74.09 -0.2385  0.0803  0.3188   948.9507  0.160407 -422.993300 -422.985983 -422.985039 -423.024534  30.335 -1841.116426 -1853.411837 -1864.080745 -1711.205120
79463    gdb_79464              CC1C2C3CC1(C)C2O3       2.44429    1.813970    1.432530   1.7813   80.99 -0.2324  0.0853  0.3177  1023.0113  0.183484 -387.057197 -387.049364 -387.048420 -387.088953  32.049 -2017.545601 -2031.294951 -2043.149851 -1874.846917
79464    gdb_79465              CC1C2C3CC1(O)C2O3       2.49845    1.829790    1.454140   2.6428   73.49 -0.2353  0.0686  0.3039   975.9416  0.159703 -422.981157 -422.973480 -422.972535 -423.012872  31.005 -1833.496584 -1845.566092 -1856.234373 -1703.887110
79465    gdb_79466              CC1C2C3CC2C1(C)C3       2.39191    1.798400    1.425710   0.1423   88.91 -0.2643  0.0896  0.3539  1062.9224  0.207607 -351.136182 -351.128166 -351.127221 -351.167998  33.391 -2203.442633 -2218.854881 -2231.895146 -2047.666661
79466    gdb_79467              CC1C2C3CC2C1(C)O3       2.50067    1.874710    1.484920   1.3714   81.83 -0.2361  0.0885  0.3246  1005.9108  0.183075 -387.063742 -387.055856 -387.054912 -387.095504  32.226 -2021.652648 -2035.368740 -2047.223640 -1878.957729
79467    gdb_79468              CC1C2C3CC2C1(O)C3       2.44161    1.815030    1.446870   1.3271   81.43 -0.2450  0.0762  0.3212  1015.5481  0.183970 -387.061645 -387.053815 -387.052871 -387.093368  32.301 -2020.336762 -2034.087994 -2045.942894 -1877.617370
79468    gdb_79469              CC1N2C3CC2C1(C)C3       2.36528    1.889820    1.459820   1.5423   85.01 -0.2200  0.0868  0.3068  1031.2194  0.195994 -367.173009 -367.165059 -367.164115 -367.204859  32.628 -2077.947735 -2092.512219 -2104.960115 -1928.570473
79469    gdb_79470              CC1N2C3CC2C1(O)C3       2.40596    1.909000    1.481170   2.0314   77.68 -0.2214  0.0721  0.2935   984.1779  0.172291 -403.098296 -403.090529 -403.089585 -403.130037  31.556 -1894.731423 -1907.633008 -1918.894912 -1758.400700
79470    gdb_79471              CN1C2C3CC1(C)C2O3       2.72226    1.806270    1.471040   1.2633   77.77 -0.2115  0.0750  0.2864   982.1936  0.171592 -403.087400 -403.079787 -403.078843 -403.118824  31.278 -1887.894084 -1900.892306 -1912.154210 -1751.364441
79471    gdb_79472              OC1C2C3CC1(O)C2O3       2.55822    1.873950    1.489160   1.1663   66.21 -0.2263  0.0695  0.2958   918.7759  0.136657 -458.910120 -458.902950 -458.902006 -458.941215  29.457 -1652.586995 -1663.196917 -1672.679833 -1535.703403
79472    gdb_79473              OC1C2C3CC2C1(O)C3       2.50650    1.852890    1.480470   1.3203   74.11 -0.2480  0.0742  0.3222   959.0105  0.160794 -422.991418 -422.984028 -422.983084 -423.022621  30.836 -1839.935454 -1852.185057 -1862.853965 -1710.004696
79473    gdb_79474                OC1C2C3CN2CC13O       2.75358    1.826420    1.487130   2.1796   70.41 -0.2220  0.0508  0.2728   930.7801  0.149290 -439.012976 -439.005780 -439.004836 -439.044040  29.844 -1704.859122 -1716.341281 -1726.417194 -1581.218514
79474    gdb_79475               CC1C2C3CC2C13C#C       2.19025    1.888550    1.208580   0.6086   87.31 -0.2499  0.0410  0.2909  1080.8821  0.158542 -348.652449 -348.644425 -348.643481 -348.684620  32.112 -1900.581061 -1912.434079 -1923.102987 -1771.769779
79475    gdb_79476               CC1C2C3CC2C13C#N       2.18636    1.908090    1.215560   4.2362   81.40 -0.2964  0.0207  0.3171  1055.6425  0.148369 -364.759670 -364.752007 -364.751062 -364.791684  29.973 -1819.259033 -1830.449401 -1840.524685 -1696.726605
79476    gdb_79477               CC1C2C3CN2C13C#C       2.25169    1.909820    1.228840   1.7717   83.71 -0.2337  0.0203  0.2540  1053.0271  0.146749 -364.682449 -364.674522 -364.673577 -364.714559  31.358 -1770.802160 -1781.826866 -1791.902150 -1648.329974
79477    gdb_79478               CC1C2C3CN2C13C#N       2.25090    1.927410    1.236110   4.4523   77.82 -0.2553 -0.0009  0.2543  1028.1762  0.136512 -380.787152 -380.779597 -380.778653 -380.819063  29.269 -1687.900064 -1698.269022 -1707.751938 -1571.680377
79478    gdb_79479               CC1C2C3NC2C13C#N       2.20422    1.919650    1.216720   5.3499   77.63 -0.2475  0.0170  0.2645  1035.9615  0.136878 -380.791162 -380.783613 -380.782669 -380.823113  29.278 -1690.416375 -1700.789098 -1710.272014 -1574.221788
79479    gdb_79480               CC1C2C3OC2C13C#C       2.21939    1.893230    1.203630   2.0127   79.33 -0.2355  0.0298  0.2654  1047.8033  0.133973 -384.562980 -384.555095 -384.554151 -384.595138  30.987 -1708.105226 -1718.267734 -1727.750650 -1592.400724
79480    gdb_79481               CC1C2C3OC2C13C#N       2.21576    1.912840    1.210730   4.5735   73.57 -0.2580  0.0081  0.2661  1022.7104  0.123796 -400.668554 -400.661045 -400.660101 -400.700524  28.835 -1625.749690 -1635.258961 -1644.148881 -1516.304590
79481    gdb_79482               CC1N2C3CC2C13C#C       2.28967    1.845710    1.210150   1.2344   83.25 -0.2402  0.0315  0.2717  1062.7264  0.146705 -364.685361 -364.677403 -364.676459 -364.717537  31.431 -1772.629466 -1783.634719 -1793.710631 -1650.198695
79482    gdb_79483               CC1N2C3CC2C13C#N       2.28502    1.862560    1.216460   2.4361   77.54 -0.2587  0.0107  0.2694  1037.7102  0.136423 -380.791316 -380.783709 -380.782765 -380.823317  29.380 -1690.513011 -1700.849339 -1710.332255 -1574.349800
79483    gdb_79484               CN1C2C3CC2C13C#C       2.31222    1.922350    1.252730   1.1991   83.79 -0.2157  0.0253  0.2409  1037.1487  0.146545 -364.677673 -364.669799 -364.668854 -364.709664  31.392 -1767.805177 -1778.863141 -1788.938425 -1645.258317
79484    gdb_79485               CN1C2C3CC2C13C#N       2.30692    1.943060    1.260280   4.2254   77.94 -0.2358  0.0036  0.2394  1012.3836  0.136231 -380.782726 -380.775188 -380.774244 -380.814579  29.345 -1685.122709 -1695.502335 -1704.985251 -1568.866626
79485    gdb_79486               CN1C2C3NC2C13C#C       2.34264    1.923840    1.252610   1.5865   80.04 -0.2201  0.0215  0.2417  1018.0597  0.134904 -380.708792 -380.701011 -380.700067 -380.740746  30.751 -1638.728458 -1648.955600 -1658.438516 -1522.535754
79486    gdb_79487               CN1C2C3NC2C13C#N       2.33567    1.946840    1.260520   5.1109   74.23 -0.2398 -0.0004  0.2394   993.2133  0.124633 -396.813036 -396.805604 -396.804659 -396.844832  28.688 -1555.538335 -1565.095297 -1573.984590 -1445.623859
79487    gdb_79488               CN1C2C3OC2C13C#C       2.36201    1.911820    1.245830   1.4425   76.01 -0.2287  0.0139  0.2427  1004.9567  0.121798 -400.586011 -400.578276 -400.577332 -400.617977  30.288 -1573.953214 -1583.320669 -1592.210589 -1464.505605
79488    gdb_79489               CN1C2C3OC2C13C#N       2.35805    1.930450    1.252690   4.0786   70.28 -0.2497 -0.0088  0.2410   980.6657  0.111461 -416.689347 -416.681954 -416.681009 -416.721159  28.250 -1490.193313 -1498.886195 -1507.182492 -1387.026441
79489    gdb_79490               NC1C2C3CN2C13C#N       2.30839    1.936500    1.251350   4.3809   74.20 -0.2552 -0.0012  0.2540   996.8133  0.125723 -396.830483 -396.823025 -396.822081 -396.862340  28.750 -1566.486485 -1576.027132 -1584.917052 -1456.610286
79490    gdb_79491               OC1C2C3CC2C13C#C       2.23461    1.889120    1.214540   1.6161   79.88 -0.2477  0.0343  0.2820  1035.1035  0.135203 -384.577648 -384.569921 -384.568976 -384.609576  30.806 -1717.309528 -1727.571183 -1737.053471 -1601.460699
79491    gdb_79492               OC1C2C3CC2C13C#N       2.25839    1.923390    1.235950   5.2089   74.29 -0.2781  0.0209  0.2990  1003.1635  0.124864 -400.683735 -400.676295 -400.675351 -400.715587  28.729 -1635.275904 -1644.828473 -1653.718393 -1525.756758
79492    gdb_79493               OC1C2C3CN2C13C#C       2.32982    1.903350    1.240020   1.2996   76.58 -0.2382  0.0146  0.2528  1004.9103  0.123318 -400.606284 -400.598640 -400.597696 -400.638172  30.043 -1586.674704 -1596.099262 -1604.989182 -1477.178149
79493    gdb_79494               OC1C2C3CN2C13C#N       2.33131    1.918360    1.246930   3.2515   70.83 -0.2597 -0.0060  0.2537   980.4212  0.113068 -416.710649 -416.703385 -416.702440 -416.742337  27.942 -1503.560510 -1512.334341 -1520.630637 -1400.315826
79494    gdb_79495               OC1C2C3NC2C13C#N       2.27857    1.934030    1.237300   6.3385   70.58 -0.2462  0.0171  0.2633   983.8742  0.113359 -416.714544 -416.707220 -416.706275 -416.746330  28.045 -1506.004657 -1514.740838 -1523.037134 -1402.821470
79495    gdb_79496               OC1C2C3OC2C13C#C       2.29310    1.906510    1.222970   2.7051   72.27 -0.2357  0.0300  0.2657   996.2503  0.110495 -420.486485 -420.478862 -420.477918 -420.518420  29.716 -1523.770692 -1532.319875 -1540.616799 -1421.041194
79496    gdb_79497               OC1C2C3OC2C13C#N       2.29273    1.927110    1.231910   5.5578   66.60 -0.2576  0.0080  0.2656   970.3615  0.100222 -436.591646 -436.584357 -436.583413 -436.623453  27.623 -1441.155995 -1449.025585 -1456.729513 -1344.723549
79497    gdb_79498               CC1C2C3CC2C13C=O       2.30974    1.788910    1.225670   2.7208   80.72 -0.2430 -0.0300  0.2131  1068.5342  0.158434 -385.826284 -385.818178 -385.817233 -385.859080  30.959 -1872.988236 -1884.789170 -1895.457450 -1744.313123
79498    gdb_79499               CC1C2C3CN2C13C=O       2.30929    1.831840    1.250490   2.4994   76.92 -0.2448 -0.0434  0.2014  1041.6341  0.146652 -401.855608 -401.847580 -401.846636 -401.888556  30.241 -1742.785138 -1753.745838 -1763.821750 -1620.582781
79499    gdb_79500               CC1C2C3OC2C13C=O       2.36613    1.786220    1.199490   2.1655   72.75 -0.2366 -0.0363  0.2003  1037.7153  0.134072 -421.738318 -421.730399 -421.729455 -421.770953  29.792 -1681.455546 -1691.596092 -1701.079008 -1565.794342
79500    gdb_79501               CC1N2C3CC2C13C=O       2.38932    1.769300    1.229050   1.5609   76.82 -0.2270 -0.0399  0.1871  1049.3665  0.146528 -401.857955 -401.849912 -401.848968 -401.890767  30.370 -1744.257902 -1755.209189 -1765.285101 -1621.970203
79501    gdb_79502               CN1C2C3CC2C13C=O       2.34899    1.878280    1.264260   2.2275   77.21 -0.2265 -0.0392  0.1874  1026.1486  0.146547 -401.852692 -401.844782 -401.843838 -401.885142  30.238 -1740.955322 -1751.990068 -1762.065980 -1618.440465
79502    gdb_79503               CN1C2C3NC2C13C=O       2.39946    1.855890    1.242180   3.8806   73.65 -0.2281 -0.0399  0.1882  1016.6487  0.134642 -417.880250 -417.872325 -417.871381 -417.913034  29.718 -1609.644044 -1619.780197 -1629.263113 -1493.716149
79503    gdb_79504               CN1C2C3OC2C13C=O       2.28327    1.935380    1.262830   3.0643   69.61 -0.2396 -0.0480  0.1915   994.6934  0.121648 -437.758894 -437.751077 -437.750133 -437.791454  29.199 -1545.763000 -1555.078371 -1563.968291 -1436.432107
79504    gdb_79505               OC1C2C3CC2C13C=O       2.32653    1.807040    1.234840   2.3300   73.22 -0.2456 -0.0343  0.2114  1020.3192  0.135247 -421.751654 -421.743894 -421.742950 -421.784171  29.561 -1689.824006 -1700.064326 -1709.547242 -1574.088756
79505    gdb_79506               OC1C2C3CN2C13C=O       2.41050    1.836910    1.266250   3.3586   69.77 -0.2487 -0.0450  0.2037   989.1318  0.123170 -437.778376 -437.770607 -437.769663 -437.810989  29.006 -1557.988130 -1567.333622 -1576.223542 -1448.690495
79506    gdb_79507               OC1C2C3OC2C13C=O       2.22062    1.897550    1.237350   2.6837   65.75 -0.2442 -0.0412  0.2030   987.4584  0.110537 -457.658874 -457.651212 -457.650268 -457.691504  28.503 -1495.270488 -1503.794571 -1512.091495 -1392.721085
79507    gdb_79508               CC1C2C3CC2C3C1=O       3.04959    1.605830    1.256330   2.9923   79.50 -0.2306 -0.0104  0.2202  1040.4779  0.160930 -385.877815 -385.870491 -385.869547 -385.909478  29.322 -1905.324402 -1917.616048 -1928.284956 -1775.938321
79508    gdb_79509               CC1C2C3CN2C3C1=O       3.04845    1.662100    1.290300   3.1962   76.15 -0.2393 -0.0247  0.2146  1007.6620  0.149065 -401.902554 -401.895306 -401.894361 -401.934185  28.662 -1772.244176 -1783.694333 -1793.769617 -1649.215389
79509    gdb_79510               CC1C2C3OC2C3C1=O       3.12183    1.594580    1.245470   1.9206   71.32 -0.2334 -0.0241  0.2093  1006.2769  0.136169 -421.784810 -421.777596 -421.776652 -421.816477  28.374 -1710.629695 -1721.212634 -1730.695550 -1594.361062
79510    gdb_79511               CC1N2C3CC2C3C1=O       3.06347    1.675870    1.290810   2.1619   75.94 -0.2213 -0.0177  0.2035  1003.5037  0.148860 -401.908441 -401.901223 -401.900279 -401.939960  28.774 -1775.938321 -1787.407303 -1797.483215 -1652.839253
79511    gdb_79512               CN1C2C3CC2C3C1=O       3.34576    1.577200    1.238600   3.6868   76.99 -0.2259  0.0217  0.2476  1029.7883  0.149467 -401.934821 -401.927372 -401.926427 -401.967240  28.591 -1792.492009 -1803.816036 -1813.891321 -1669.957699
79512    gdb_79513               CN1C2C3NC2C3C1=O       3.39084    1.570320    1.229610   2.1544   73.01 -0.2291  0.0133  0.2423  1012.3974  0.137839 -417.965675 -417.958261 -417.957317 -417.998516  28.014 -1663.249000 -1673.705810 -1683.188726 -1547.356873
79513    gdb_79514               CN1C2C3OC2C3C1=O       3.42879    1.563790    1.223700   2.7097   69.02 -0.2378  0.0079  0.2456   997.2963  0.124559 -437.841528 -437.834128 -437.833184 -437.874583  27.668 -1597.616579 -1607.193621 -1616.083541 -1488.596303
79514    gdb_79515               OC1C2C3CC2C3C1=O       3.18892    1.621970    1.281510   2.4341   72.37 -0.2368 -0.0221  0.2147   985.8085  0.137645 -421.799636 -421.792679 -421.791735 -421.831030  27.842 -1719.933143 -1730.677352 -1740.160268 -1603.493200
79515    gdb_79516               OC1C2C3CN2C3C1=O       3.04720    1.708160    1.315220   3.9663   68.92 -0.2353 -0.0385  0.1968   954.7073  0.125796 -437.820868 -437.813978 -437.813034 -437.852297  27.228 -1584.652243 -1594.549315 -1603.439235 -1474.611637
79516    gdb_79517               OC1C2C3OC2C3C1=O       3.26106    1.613060    1.270630   1.0589   64.33 -0.2396 -0.0358  0.2038   951.6227  0.112818 -457.705878 -457.699020 -457.698076 -457.737302  26.908 -1524.765921 -1533.794521 -1542.091445 -1421.459742
79517    gdb_79518                CC1C2C3CC2C3C1C       2.87772    1.538710    1.249760   0.2032   88.84 -0.2834  0.0835  0.3668  1123.2490  0.207859 -351.128172 -351.120143 -351.119198 -351.160291  32.975 -2198.416286 -2213.820377 -2226.860641 -2042.830449
79518    gdb_79519                CC1C2C3CC2C3C1O       2.99917    1.558470    1.279530   1.3330   81.95 -0.2577  0.0679  0.3256  1067.2479  0.184355 -387.054683 -387.046892 -387.045948 -387.086645  31.707 -2015.968044 -2029.743749 -2041.598649 -1873.398627
79519    gdb_79520                CC1C2C3OC2C3C1C       2.93433    1.530100    1.238210   2.2362   80.65 -0.2239  0.0687  0.2926  1089.1098  0.183354 -387.037094 -387.029186 -387.028242 -387.069238  31.929 -2004.930788 -2018.633075 -2030.487975 -1862.475577
79520    gdb_79521                CC1C2C3OC2C3C1O       3.06283    1.551330    1.269480   3.0763   73.84 -0.2267  0.0577  0.2844  1032.2836  0.159834 -422.963149 -422.955494 -422.954550 -422.995115  30.638 -1822.196402 -1834.279716 -1844.948624 -1692.744433
79521    gdb_79522                OC1C2C3CC2C3C1O       3.15393    1.564680    1.305280   1.2775   74.53 -0.2504  0.0612  0.3116  1012.2462  0.161443 -422.982880 -422.975491 -422.974547 -423.014641  29.920 -1834.577782 -1846.828013 -1857.496921 -1704.997174
79522    gdb_79523                OC1C2C3CN2C3C1O       3.18999    1.627150    1.360300   2.8230   70.80 -0.2443  0.0615  0.3059   970.4034  0.150250 -439.012379 -439.005474 -439.004530 -439.043484  28.575 -1704.484499 -1716.149264 -1726.225176 -1580.869619
79523    gdb_79524                OC1C2C3OC2C3C1O       3.22259    1.556540    1.293490   2.4157   66.51 -0.2309  0.0504  0.2813   977.9036  0.136850 -458.890243 -458.882999 -458.882055 -458.921966  28.871 -1640.113998 -1650.677485 -1660.160401 -1523.624482
79524    gdb_79525                CC1C2C3CC1CC2O3       2.92603    1.687820    1.602030   1.8614   79.75 -0.2311  0.0817  0.3127   968.4289  0.186435 -387.100852 -387.093986 -387.093042 -387.131638  29.404 -2044.939507 -2059.295658 -2071.150558 -1901.632139
79525    gdb_79526                CC1C2C3CC2CC1C3       2.81362    1.672180    1.580370   0.2012   87.33 -0.2696  0.0813  0.3509  1012.6355  0.210517 -351.175874 -351.168777 -351.167833 -351.206777  30.849 -2228.349720 -2244.338649 -2257.379541 -2072.000833
79526    gdb_79527                CC1C2C3CC2OC1C3       2.94031    1.706130    1.618860   1.5765   80.32 -0.2342  0.0844  0.3186   965.7672  0.186277 -387.098182 -387.091284 -387.090340 -387.128986  29.530 -2043.264058 -2057.600128 -2069.455029 -1899.967985
79527    gdb_79528                CC1C2C3CC2OC1O3       3.09844    1.764460    1.668290   2.1051   73.01 -0.2478  0.0858  0.3336   915.3912  0.162111 -423.027937 -423.021238 -423.020294 -423.058647  28.101 -1862.851455 -1875.534667 -1886.203575 -1732.611335
79528    gdb_79529                CC1C2C3CN1CC2O3       3.05458    1.732210    1.642570   1.6397   76.10 -0.2078  0.0773  0.2851   933.3729  0.174917 -403.130691 -403.124010 -403.123066 -403.161333  28.486 -1915.059577 -1928.642636 -1939.904540 -1778.039221
79529    gdb_79530                CC1C2C3CN2CC1O3       3.03979    1.758810    1.665980   0.8542   76.90 -0.2074  0.0845  0.2919   931.5029  0.174415 -403.128436 -403.121621 -403.120677 -403.159213  28.721 -1913.644544 -1927.143517 -1938.405421 -1776.708902
79530    gdb_79531                CN1C2C3CC1CC2O3       3.00137    1.745700    1.662380   1.6686   76.70 -0.2178  0.0809  0.2988   931.1975  0.174602 -403.137690 -403.130951 -403.130007 -403.168360  28.637 -1919.451512 -1932.998176 -1944.260080 -1782.448727
79531    gdb_79532                OC1C2C3CC1CC2O3       2.96500    1.740110    1.641010   2.4598   72.62 -0.2331  0.0673  0.3005   911.0503  0.162974 -423.026283 -423.019713 -423.018769 -423.056781  28.131 -1861.813555 -1874.577716 -1885.246624 -1731.440403
79532    gdb_79533                OC1C2C3CC2CC1C3       2.84658    1.703880    1.604730   1.4638   79.68 -0.2487  0.0671  0.3158   959.3137  0.186936 -387.100923 -387.093991 -387.093047 -387.131738  29.765 -2044.984060 -2059.298795 -2071.153695 -1901.694890
79533    gdb_79534                OC1C2C3CC2OC1C3       2.97808    1.754060    1.654490   0.8169   73.13 -0.2343  0.0654  0.2997   910.1524  0.162809 -423.022377 -423.015770 -423.014826 -423.052890  28.276 -1859.362505 -1872.103448 -1882.772356 -1728.998766
79534    gdb_79535                OC1C2C3CC2OC1O3       3.14325    1.807800    1.703280   1.8302   65.42 -0.2454  0.0764  0.3218   860.3477  0.139011 -458.951894 -458.945664 -458.944720 -458.982144  26.541 -1678.800556 -1690.000336 -1699.483252 -1561.386719
79535    gdb_79536                OC1C2C3CN2CC1O3       3.08369    1.805120    1.701280   0.9452   69.28 -0.2159  0.0722  0.2881   875.9915  0.151358 -439.052518 -439.046191 -439.045247 -439.082814  27.124 -1729.672083 -1741.699548 -1751.775460 -1605.549547
79536    gdb_79537             CC1C2C1C1(CN21)C#C       3.96466    1.140740    1.004720   1.8125   84.17 -0.2188  0.0170  0.2359  1223.5148  0.146015 -364.690182 -364.681913 -364.680968 -364.722557  32.729 -1775.654687 -1786.464785 -1796.540069 -1653.348791
79537    gdb_79538             CC1C2C1C1(CN21)C#N       4.00396    1.141470    1.007620   4.8979   78.11 -0.2457 -0.0048  0.2409  1196.3295  0.135837 -380.795554 -380.787664 -380.786720 -380.827753  30.539 -1693.172394 -1703.331137 -1712.814053 -1577.133430
79538    gdb_79539             CC1C2C3CC3(C#C)C12       2.42726    1.713110    1.206320   0.7857   86.70 -0.2349  0.0406  0.2755  1080.6475  0.158682 -348.680625 -348.672372 -348.671427 -348.712991  32.938 -1918.261755 -1929.971073 -1940.639353 -1789.572837
79539    gdb_79540             CC1C2C3CC3(C#C)N12       2.42631    1.843760    1.255790   1.7839   83.07 -0.2260  0.0280  0.2540  1032.5633  0.146751 -364.714978 -364.706878 -364.705934 -364.747138  32.168 -1791.214400 -1802.130547 -1812.206459 -1668.773589
79540    gdb_79541             CC1C2C3CC3(C#N)C12       2.44221    1.721700    1.214930   4.3198   80.87 -0.2756  0.0202  0.2958  1054.7204  0.148608 -364.788599 -364.780725 -364.779780 -364.820826  30.686 -1837.412240 -1848.470204 -1858.545489 -1715.013472
79541    gdb_79542             CC1C2C3CC3(C#N)N12       2.43619    1.861420    1.266740   4.2986   77.30 -0.2502  0.0065  0.2568  1006.1859  0.136459 -380.821007 -380.813235 -380.812291 -380.853090  30.041 -1709.144381 -1719.377170 -1728.860086 -1593.032625
79542    gdb_79543             CC1C2C3NC3(C#C)C12       2.47052    1.705280    1.209790   2.0861   82.49 -0.2456  0.0321  0.2777  1061.3440  0.147301 -364.718548 -364.710447 -364.709502 -364.750850  32.032 -1793.454607 -1804.370127 -1814.445411 -1671.102903
79543    gdb_79544             CC1C2C3NC3(C#N)C12       2.48892    1.711000    1.218240   5.1895   76.77 -0.2801  0.0104  0.2905  1035.9508  0.137150 -380.824913 -380.817185 -380.816241 -380.857055  29.850 -1711.595431 -1721.855831 -1731.338747 -1595.520699
79544    gdb_79545             CC1C2C3OC3(C#C)C12       2.55541    1.662240    1.202820   2.1928   78.78 -0.2424  0.0185  0.2609  1052.3958  0.134237 -384.596588 -384.588548 -384.587604 -384.628895  31.491 -1729.194548 -1739.259793 -1748.742709 -1613.583545
79545    gdb_79546             CC1C2C3OC3(C#N)C12       2.57406    1.668110    1.211010   4.5952   73.18 -0.2750 -0.0043  0.2707  1027.0615  0.124004 -400.700731 -400.693056 -400.692112 -400.732875  29.364 -1645.941047 -1655.346152 -1664.236072 -1536.605134
79546    gdb_79547               CC1C2N1C1CC21C#C       3.99652    1.125880    0.998290   1.2440   84.54 -0.2159  0.0287  0.2446  1231.0653  0.145990 -364.695082 -364.686777 -364.685833 -364.727491  32.839 -1778.729481 -1789.516989 -1799.592901 -1656.444920
79547    gdb_79548               CC1C2N1C1CC21C#N       4.03901    1.126640    1.001280   4.1567   78.58 -0.2426  0.0069  0.2495  1203.0900  0.135931 -380.801788 -380.793887 -380.792943 -380.834006  30.557 -1697.084285 -1707.236126 -1716.719042 -1581.057244
79548    gdb_79549             CN1C2C3CC3(C#C)C12       2.55200    1.717040    1.227890   1.0767   83.02 -0.2368  0.0354  0.2722  1046.9148  0.146805 -364.711839 -364.703744 -364.702800 -364.744073  32.017 -1789.244650 -1800.163934 -1810.239846 -1666.850274
79549    gdb_79550             CN1C2C3CC3(C#N)C12       2.56480    1.725500    1.235370   3.7375   77.33 -0.2543  0.0147  0.2690  1021.8269  0.136632 -380.819090 -380.811360 -380.810416 -380.851194  29.811 -1707.941446 -1718.200591 -1727.683507 -1591.842868
79550    gdb_79551             CN1C2C3NC3(C#C)C12       2.59318    1.708780    1.229090   0.8200   78.74 -0.2335  0.0251  0.2586  1029.1732  0.135398 -380.747654 -380.739692 -380.738748 -380.779844  31.151 -1663.114713 -1673.228276 -1682.711192 -1547.070101
79551    gdb_79552             CN1C2C3NC3(C#N)C12       2.60980    1.714240    1.236330   4.1901   73.13 -0.2508  0.0031  0.2539  1004.6290  0.125081 -396.853176 -396.845565 -396.844621 -396.885226  29.050 -1580.726546 -1590.171184 -1599.061104 -1470.971457
79552    gdb_79553             CN1C2C3OC3(C#C)C12       2.67972    1.669420    1.222830   1.6915   75.13 -0.2339  0.0100  0.2439  1019.8264  0.122200 -400.624374 -400.616450 -400.615505 -400.656596  30.678 -1598.026342 -1607.275197 -1616.164490 -1488.739375
79553    gdb_79554             CN1C2C3OC3(C#N)C12       2.69831    1.673230    1.229310   3.5652   69.61 -0.2542 -0.0132  0.2410   995.7452  0.111879 -416.727542 -416.719963 -416.719019 -416.759628  28.595 -1514.161019 -1522.737185 -1531.034109 -1411.166085
79554    gdb_79555             OC1C2C1C1(CN21)C#C       4.02706    1.148540    1.009500   1.5030   76.35 -0.2232  0.0124  0.2356  1165.0582  0.122330 -400.608185 -400.600212 -400.599268 -400.640281  31.533 -1587.867599 -1597.085706 -1605.975626 -1478.501565
79555    gdb_79556             OC1C2C1C1(CN21)C#N       4.07047    1.149360    1.012670   5.1146   70.42 -0.2506 -0.0099  0.2408  1137.8662  0.112139 -416.712875 -416.705291 -416.704347 -416.744775  29.338 -1504.957345 -1513.530373 -1521.827297 -1401.845693
79556    gdb_79557             OC1C2C3CC3(C#C)C12       2.44489    1.820630    1.250150   1.5689   79.26 -0.2433  0.0290  0.2722  1012.5342  0.134891 -384.605057 -384.596917 -384.595973 -384.637539  31.772 -1734.508922 -1744.511416 -1753.994332 -1619.007733
79557    gdb_79558             OC1C2C3CC3(C#N)C12       2.51144    1.783260    1.259000   4.0680   73.48 -0.2745  0.0196  0.2941   992.0347  0.125016 -400.712525 -400.704957 -400.704012 -400.744497  29.354 -1653.341888 -1662.814136 -1671.703429 -1543.898043
79558    gdb_79559             OC1C2C3NC3(C#C)C12       2.48948    1.802860    1.248860   1.4409   75.15 -0.2531  0.0188  0.2719   995.8610  0.123534 -400.642158 -400.634192 -400.633247 -400.674550  30.842 -1609.185962 -1618.408462 -1627.297754 -1500.005671
79559    gdb_79560             OC1C2C3NC3(C#N)C12       2.58369    1.746990    1.247380   6.3772   69.76 -0.2729  0.0142  0.2871   981.2714  0.113488 -416.746403 -416.738983 -416.738039 -416.778259  28.544 -1525.996466 -1534.672406 -1542.969330 -1422.857205
79560    gdb_79561             OC1C2C3OC3(C#C)C12       2.58049    1.733750    1.231550   0.7031   71.50 -0.2520  0.0048  0.2568   992.3920  0.110398 -420.519389 -420.511430 -420.510486 -420.551940  30.353 -1544.418248 -1552.756588 -1561.053512 -1442.075295
79561    gdb_79562             OC1C2C3OC3(C#N)C12       2.67067    1.705140    1.239810   5.7615   66.17 -0.2714 -0.0006  0.2708   971.8073  0.100376 -436.622624 -436.615267 -436.614323 -436.654471  28.034 -1460.594968 -1468.421888 -1476.125816 -1364.187623
79562    gdb_79563              CC12C(O)C1C1CC21O       2.28711    1.739470    1.295030   0.9052   75.46 -0.2012  0.0738  0.2750  1048.3717  0.157280 -422.942320 -422.933514 -422.932570 -422.974960  34.743 -1809.126017 -1820.487068 -1831.155976 -1680.096989
79563    gdb_79564              CC12CC1C1C(O)C21C       2.26025    1.709160    1.274540   1.3168   82.63 -0.1969  0.0768  0.2737  1100.1975  0.180931 -387.018587 -387.009474 -387.008529 -387.051556  35.904 -1993.317479 -2006.263617 -2018.117890 -1851.379963
79564    gdb_79565              CC12CC1C1C(O)C21O       2.32480    1.715930    1.289100   0.7113   75.40 -0.2022  0.0706  0.2728  1053.8479  0.157170 -422.942863 -422.934003 -422.933058 -422.975562  34.822 -1809.466755 -1820.793920 -1831.462200 -1680.474750
79565    gdb_79566              CC12C(O)C1N1CC21C       2.31295    1.739550    1.282820   1.2854   79.07 -0.2135  0.0648  0.2783  1074.5941  0.169160 -403.059130 -403.050141 -403.049197 -403.092051  35.063 -1870.154405 -1882.289174 -1893.551078 -1734.564143
79566    gdb_79567              CC12CN1C1C(O)C21O       2.38160    1.745520    1.298710   1.9234   71.95 -0.2178  0.0594  0.2771  1027.9967  0.145439 -438.982653 -438.973956 -438.973012 -439.015236  33.943 -1685.831166 -1696.371435 -1706.447347 -1563.143744
79567    gdb_79568              CC12NC1C1C(O)C21C       2.25209    1.768650    1.312380   3.7013   78.89 -0.2076  0.0708  0.2784  1065.5266  0.169899 -403.069172 -403.060590 -403.059646 -403.101609  34.286 -1876.455850 -1888.846016 -1900.107920 -1740.561874
79568    gdb_79569              CC12NC1C1C(O)C21O       2.31194    1.776160    1.327580   2.8502   71.54 -0.2131  0.0645  0.2776  1019.0821  0.146177 -438.992497 -438.984147 -438.983202 -439.024736  33.217 -1692.008365 -1702.766379 -1712.841664 -1569.105080
79569    gdb_79570              CC12OC1C1C(O)C21C       2.24811    1.790850    1.331260   3.2503   74.82 -0.2270  0.0560  0.2830  1045.2986  0.157027 -422.954595 -422.945994 -422.945050 -422.987081  33.931 -1816.828690 -1828.318380 -1838.987288 -1687.703026
79570    gdb_79571              CC12OC1C1C(O)C21O       2.30843    1.795620    1.344990   2.1451   67.44 -0.2323  0.0510  0.2833   999.6778  0.133301 -458.876927 -458.868557 -458.867613 -458.909230  32.854 -1631.758088 -1641.615000 -1651.097916 -1515.632528
79571    gdb_79572              CC1C2C3CC3(C)C12C       2.04038    1.640980    1.464900   0.2464   89.71 -0.2464  0.0912  0.3376  1119.2063  0.205019 -351.125937 -351.116616 -351.115672 -351.159029  36.735 -2197.013803 -2211.607152 -2224.648044 -2042.038533
79572    gdb_79573              CC1C2C3CC3(C)C12O       2.09185    1.642270    1.473710   1.4666   82.37 -0.2394  0.0762  0.3156  1076.3602  0.181374 -387.048787 -387.039697 -387.038753 -387.081692  35.634 -2012.268251 -2025.228822 -2037.083722 -1870.290575
79573    gdb_79574              CC1C2C3CC3(O)C12C       2.08036    1.686230    1.478650   1.3250   82.53 -0.2405  0.0756  0.3161  1070.4535  0.181142 -387.049572 -387.040389 -387.039445 -387.082639  35.725 -2012.760845 -2025.663058 -2037.517958 -1870.884826
79574    gdb_79575              CC1C2C3CC3(O)C12O       2.13637    1.678250    1.488410   0.9084   75.12 -0.2303  0.0757  0.3060  1028.3839  0.157619 -422.972216 -422.963299 -422.962354 -423.005064  34.563 -1827.886026 -1839.177423 -1849.845704 -1698.987520
79575    gdb_79576              CC1C2C3NC3(C)C12C       2.06354    1.645130    1.468760   1.7064   85.58 -0.2448  0.0842  0.3289  1098.1289  0.193714 -367.168545 -367.159335 -367.158391 -367.201618  35.903 -2075.146535 -2088.920358 -2101.368254 -1926.536716
79576    gdb_79577              CC1C2C3NC3(C)C12O       2.11655    1.646830    1.476800   2.3036   78.25 -0.2475  0.0685  0.3159  1055.5011  0.170005 -403.091198 -403.082206 -403.081262 -403.124121  34.807 -1890.277364 -1902.410250 -1913.672154 -1754.688356
79577    gdb_79578              CC1C2C3OC3(C)C12C       2.09600    1.645700    1.464260   1.9603   81.87 -0.2391  0.0849  0.3240  1083.3893  0.180614 -387.049166 -387.039974 -387.039030 -387.082291  35.444 -2012.506077 -2025.402642 -2037.257542 -1870.666452
79578    gdb_79579              CC1C2C3OC3(C)C12O       2.16664    1.630510    1.481440   1.1378   74.49 -0.2387  0.0751  0.3139  1039.9411  0.157234 -422.972924 -422.964160 -422.963216 -423.005625  34.064 -1828.330303 -1839.717709 -1850.386617 -1699.339553
79579    gdb_79580              CC1C2N3CC3(C)C12C       2.04146    1.694730    1.492140   1.6475   86.02 -0.2243  0.0872  0.3115  1090.9625  0.193137 -367.163400 -367.154143 -367.153199 -367.196529  35.999 -2071.918001 -2085.662331 -2098.110227 -1923.343323
79580    gdb_79581              CC1C2N3CC3(C)C12O       2.09382    1.692400    1.505470   1.7052   78.85 -0.2304  0.0712  0.3016  1047.1742  0.169494 -403.086213 -403.077211 -403.076267 -403.119115  34.872 -1887.149231 -1899.275843 -1910.537747 -1751.547046
79581    gdb_79582              CC1N2C3CC3(C)C12C       2.06888    1.684900    1.487360   1.8144   86.01 -0.2197  0.0837  0.3035  1091.0439  0.192944 -367.164423 -367.155148 -367.154204 -367.197527  36.150 -2072.559943 -2086.292977 -2098.740874 -1923.969577
79582    gdb_79583              CC1N2C3CC3(O)C12C       2.10578    1.727530    1.502450   1.7026   79.00 -0.2256  0.0689  0.2945  1042.7639  0.169182 -403.087623 -403.078554 -403.077610 -403.120610  35.047 -1888.034019 -1900.118587 -1911.380491 -1752.485172
79583    gdb_79584              CN1C2C3CC3(C)C12C       2.10585    1.664670    1.519160   1.2163   86.13 -0.2293  0.0864  0.3158  1080.8187  0.193114 -367.159577 -367.150400 -367.149455 -367.192555  35.883 -2069.519034 -2083.313565 -2095.760833 -1920.849602
79584    gdb_79585              CN1C2C3CC3(O)C12C       2.15036    1.706560    1.531150   1.7664   78.97 -0.2287  0.0684  0.2971  1033.1601  0.169302 -403.082493 -403.073480 -403.072536 -403.115393  34.850 -1884.814898 -1896.934607 -1908.196511 -1749.211458
79585    gdb_79586              CN1C2C3NC3(C)C12C       2.13208    1.666460    1.519580   0.6524   81.96 -0.2224  0.0775  0.2998  1060.8679  0.181726 -383.200351 -383.191266 -383.190321 -383.233330  35.116 -1946.500915 -1959.463996 -1971.318268 -1804.209484
79586    gdb_79587              CN1C2C3OC3(C)C12C       2.16463    1.666470    1.511940   1.6600   78.34 -0.2233  0.0706  0.2939  1047.2770  0.168547 -403.079647 -403.070583 -403.069639 -403.112653  34.687 -1883.029007 -1895.116713 -1906.378617 -1747.492083
79587    gdb_79588              OC1C2C3CC3(O)C12O       2.15295    1.743780    1.540370   1.9107   67.32 -0.2309  0.0633  0.2942   967.0949  0.134102 -458.896813 -458.888142 -458.887198 -458.929630  33.241 -1644.236732 -1653.904764 -1663.387680 -1528.433711
79588    gdb_79589             CC1C2C1C1(CN21)C=O       4.75109    1.055920    0.975400   4.0115   77.94 -0.2331 -0.0409  0.1922  1240.5148  0.146082 -401.868615 -401.860342 -401.859398 -401.901321  31.490 -1750.947148 -1761.754108 -1771.830020 -1628.592933
79589    gdb_79590             CC1C2C3CC3(C=O)C12       2.70918    1.530550    1.183940   3.0368   80.52 -0.2431 -0.0255  0.2176  1089.4952  0.158992 -385.860586 -385.852412 -385.851467 -385.893211  31.572 -1894.513049 -1906.271313 -1916.939594 -1765.730632
79590    gdb_79591             CC1C2C3CC3(C=O)N12       2.66862    1.653020    1.237230   2.7071   76.73 -0.2389 -0.0331  0.2058  1038.7707  0.146834 -401.894781 -401.886679 -401.885735 -401.927331  30.947 -1767.366548 -1778.280812 -1788.356724 -1644.914442
79591    gdb_79592             CC1C2C3NC3(C=O)C12       2.23716    1.896480    1.252220   3.0971   76.31 -0.2499 -0.0282  0.2218  1029.5976  0.147524 -401.900627 -401.892533 -401.891588 -401.933290  30.786 -1771.034966 -1781.954250 -1792.029535 -1648.653768
79592    gdb_79593             CC1C2C3OC3(C=O)C12       2.29350    1.846980    1.242560   2.6761   72.84 -0.2595 -0.0394  0.2201  1021.4638  0.134345 -421.777366 -421.769325 -421.768381 -421.810051  30.291 -1705.958518 -1716.022507 -1725.505423 -1590.328689
79593    gdb_79594               CC1C2N1C1CC21C=O       4.77193    1.045570    0.970530   2.8516   78.68 -0.2317 -0.0299  0.2018  1245.3452  0.146201 -401.876585 -401.868348 -401.867404 -401.909184  31.483 -1755.948395 -1766.777945 -1776.853857 -1633.527036
79594    gdb_79595             CN1C2C3CC3(C=O)C12       2.84399    1.540650    1.207640   1.8260   76.77 -0.2478 -0.0316  0.2163  1053.8077  0.147011 -401.891005 -401.882961 -401.882016 -401.923549  30.691 -1764.997074 -1775.947734 -1786.023018 -1642.541203
79595    gdb_79596             CN1C2C3NC3(C=O)C12       2.33609    1.911800    1.273660   2.5788   72.57 -0.2392 -0.0351  0.2041   996.3946  0.135615 -417.929302 -417.921345 -417.920401 -417.961861  29.904 -1640.424615 -1650.540688 -1660.023604 -1524.355530
79596    gdb_79597             CN1C2C3OC3(C=O)C12       2.39051    1.867510    1.264300   2.2554   69.19 -0.2436 -0.0467  0.1969   987.9691  0.122330 -437.804671 -437.796744 -437.795799 -437.837274  29.466 -1574.488479 -1583.734825 -1592.624117 -1465.184569
79597    gdb_79598             OC1C2C1C1(CN21)C=O       4.83031    1.062640    0.979450   3.5269   70.28 -0.2379 -0.0447  0.1933  1179.5608  0.122472 -437.786687 -437.778738 -437.777794 -437.819063  30.268 -1563.203358 -1572.435898 -1581.325818 -1453.757003
79598    gdb_79599             OC1C2C3CC3(C=O)C12       2.76876    1.564910    1.209760   2.7880   72.92 -0.2479 -0.0341  0.2138  1032.4665  0.135087 -421.783390 -421.775314 -421.774370 -421.816135  30.530 -1709.738632 -1719.780658 -1729.263574 -1594.146454
79599    gdb_79600             OC1C2C3NC3(C=O)C12       2.33436    1.901370    1.279380   4.4313   69.34 -0.2454 -0.0213  0.2241   979.7304  0.124008 -437.822129 -437.814399 -437.813454 -437.854411  29.397 -1585.443532 -1594.813496 -1603.702788 -1475.938191
79600    gdb_79601             OC1C2C3OC3(C=O)C12       2.93628    1.547710    1.207470   5.0259   65.76 -0.2530 -0.0358  0.2172  1003.0529  0.110829 -457.696524 -457.688811 -457.687867 -457.728936  28.883 -1518.896202 -1527.388281 -1535.685205 -1416.210002
79601    gdb_79602             CC1C2C1C(=O)C1CN21       2.61767    1.594950    1.152950   2.6782   76.18 -0.2399 -0.0292  0.2107  1091.5488  0.148286 -401.925078 -401.917405 -401.916461 -401.957072  30.103 -1786.378188 -1797.561654 -1807.637566 -1663.577187
79602    gdb_79603             CC1C2C3CC3C(=O)C12       2.15940    1.828190    1.426250   3.2133   78.61 -0.2319 -0.0205  0.2114  1016.7630  0.160804 -385.882193 -385.874529 -385.873585 -385.914193  30.663 -1908.071636 -1920.149930 -1930.818838 -1778.897026
79603    gdb_79604             CC1C2C3CC3C(=O)N12       2.20134    1.950350    1.510560   4.0222   74.95 -0.2408 -0.0103  0.2305   965.7751  0.148971 -401.931965 -401.924357 -401.923413 -401.964037  29.743 -1790.699843 -1801.924096 -1812.000008 -1667.947787
79604    gdb_79605             CC1C2C3CN3C(=O)C12       2.22420    1.898150    1.526580   4.0682   74.88 -0.2469 -0.0128  0.2341   965.4019  0.149150 -401.930346 -401.922822 -401.921878 -401.962198  29.637 -1789.683906 -1800.960870 -1811.036782 -1666.793798
79605    gdb_79606             CC1C2C3CN3C(=O)N12       2.31675    1.977270    1.590040   4.8101   70.87 -0.2414 -0.0058  0.2356   922.6097  0.137380 -417.975742 -417.968301 -417.967357 -418.007678  28.692 -1669.566133 -1680.006000 -1689.488916 -1553.106110
79606    gdb_79607             CC1C2C3NC3C(=O)C12       2.28678    1.792290    1.427210   3.5085   75.69 -0.2275 -0.0269  0.2006   996.6019  0.149009 -401.924332 -401.916701 -401.915757 -401.956382  30.015 -1785.910067 -1797.119888 -1807.195800 -1663.144206
79607    gdb_79608             CC1C2C3NC3C(=O)N12       2.25225    1.967370    1.524000   4.4156   72.13 -0.2383 -0.0149  0.2234   942.9715  0.137313 -417.973700 -417.966262 -417.965317 -418.005475  29.033 -1668.284760 -1678.726510 -1688.208798 -1551.723708
79608    gdb_79609             CC1C2C3OC3C(=N)N12       2.26181    1.996980    1.548100   2.8202   73.41 -0.2353 -0.0128  0.2224   935.8157  0.136916 -417.958154 -417.950711 -417.949767 -417.989931  29.050 -1658.529505 -1668.968117 -1678.451033 -1541.969708
79609    gdb_79610             CC1C2C3OC3C(=O)C12       2.35918    1.795810    1.448980   3.1535   71.76 -0.2414 -0.0391  0.2023   971.5728  0.136246 -421.808103 -421.800555 -421.799611 -421.840141  29.236 -1725.246262 -1735.619613 -1745.102529 -1609.210435
79610    gdb_79611             CC1C2C3OC3C(=O)N12       2.29466    1.987090    1.546540   3.6983   68.39 -0.2482 -0.0272  0.2210   919.0348  0.124568 -437.856464 -437.849130 -437.848186 -437.888180  28.236 -1606.989053 -1616.607511 -1625.497431 -1497.128542
79611    gdb_79612               CC1C2N1C1CC1C2=O       2.65099    1.590310    1.158740   2.5897   76.34 -0.2397 -0.0290  0.2107  1090.0306  0.148140 -401.928318 -401.920629 -401.919685 -401.960321  30.224 -1788.411318 -1799.584743 -1809.660655 -1665.615964
79612    gdb_79613             CN1C2C3CC3C(=O)C12       2.21557    1.896520    1.451180   3.0125   75.38 -0.2230 -0.0313  0.1917   981.0800  0.148560 -401.910470 -401.902861 -401.901917 -401.942419  29.986 -1777.211537 -1788.435163 -1798.511075 -1654.382298
79613    gdb_79614             CN1C2C3CN3C(=O)C12       2.26817    1.991490    1.564710   3.4910   71.91 -0.2301 -0.0214  0.2087   927.0006  0.137040 -417.958356 -417.950947 -417.950003 -417.990047  28.867 -1658.656262 -1669.116209 -1678.599125 -1542.042499
79614    gdb_79615             CN1C2C3NC3C(=O)C12       2.33208    1.877420    1.467600   3.5325   72.17 -0.2221 -0.0382  0.1839   955.9663  0.136714 -417.951401 -417.943785 -417.942841 -417.983531  29.346 -1654.291937 -1664.621990 -1674.104906 -1537.953650
79615    gdb_79616             CN1C2C3OC3C(=O)C12       2.40967    1.877540    1.488150   2.5745   68.23 -0.2326 -0.0511  0.1815   931.9225  0.124051 -437.834024 -437.826535 -437.825590 -437.866068  28.504 -1592.907751 -1602.428945 -1611.318238 -1483.253063
79616    gdb_79617             OC1C2C1C(=O)C1CN21       2.67358    1.602040    1.157870   1.9202   68.82 -0.2439 -0.0344  0.2095  1036.8802  0.124601 -437.844833 -437.837502 -437.836558 -437.876467  28.889 -1599.690496 -1609.310836 -1618.200756 -1489.778530
79617    gdb_79618             OC1C2C3CC3C(=O)C12       2.25758    1.870010    1.458780   2.3991   71.59 -0.2353 -0.0210  0.2142   959.2509  0.137113 -421.811093 -421.803768 -421.802824 -421.842764  29.335 -1727.122514 -1737.635799 -1747.118715 -1610.856391
79618    gdb_79619             OC1C2C3CN3C(=O)C12       2.27904    2.003790    1.589130   3.4196   67.84 -0.2487 -0.0131  0.2356   901.6853  0.125569 -437.859822 -437.852671 -437.851727 -437.891330  28.228 -1609.096228 -1618.829520 -1627.719440 -1499.105196
79619    gdb_79620             OC1C2C3NC3C(=O)C12       2.43647    1.829410    1.472360   4.4284   68.37 -0.2330 -0.0332  0.1998   930.6666  0.126116 -437.857181 -437.850385 -437.849441 -437.888323  27.647 -1607.438977 -1617.395035 -1626.284955 -1497.218276
79620    gdb_79621             OC1C2C3OC3C(=O)C12       2.48835    1.829820    1.482460   3.6453   64.56 -0.2466 -0.0473  0.1993   912.1887  0.113305 -457.736825 -457.730039 -457.729095 -457.767982  27.192 -1544.185442 -1553.259223 -1561.556147 -1440.711718
79621    gdb_79622              CC1C2C(O)C2C2CN12       2.16787    1.884960    1.552290   2.3128   77.20 -0.2135  0.0588  0.2722   988.3146  0.172547 -403.099237 -403.091333 -403.090389 -403.131055  32.102 -1895.321909 -1908.137525 -1919.399429 -1759.039504
79622    gdb_79623              CC1C2C(O)C2N2CC12       2.08611    1.948660    1.541700   1.0404   77.25 -0.2211  0.0625  0.2836   991.5411  0.172657 -403.095084 -403.087206 -403.086261 -403.126900  31.988 -1892.715864 -1905.547795 -1916.809072 -1756.432204
79623    gdb_79624              CC1C2C(O)C3CC3N12       2.14741    1.894840    1.565550   1.9412   77.36 -0.2176  0.0550  0.2726   986.9197  0.172391 -403.091724 -403.083749 -403.082805 -403.123636  32.272 -1890.607433 -1903.378497 -1914.640401 -1754.384015
79624    gdb_79625                CC1C2C1N1CC1C2O       2.56016    1.592130    1.228740   1.1354   77.82 -0.2235  0.0589  0.2824  1092.8059  0.171786 -403.102297 -403.094131 -403.093187 -403.134567  32.475 -1897.242086 -1909.893295 -1921.155199 -1761.243315
79625    gdb_79626              CC1C2C3CC3C(C)C12       2.01774    1.778510    1.434360   0.2651   87.91 -0.2350  0.0728  0.3078  1095.3168  0.207473 -351.130419 -351.121781 -351.120837 -351.163286  34.596 -2199.826298 -2214.848236 -2227.889128 -2044.709839
79626    gdb_79627              CC1C2C3CC3C(O)C12       2.09645    1.845790    1.515260   1.4031   80.64 -0.2380  0.0626  0.3006  1022.7984  0.184315 -387.056985 -387.048817 -387.047873 -387.089151  33.090 -2017.412570 -2030.951704 -2042.806604 -1874.971164
79627    gdb_79628              CC1C2C3NC3C(C)N12       2.10829    1.910380    1.542040   2.1150   81.69 -0.2082  0.0706  0.2788  1015.0009  0.184358 -383.216507 -383.208383 -383.207439 -383.248526  32.799 -1956.638950 -1970.205068 -1982.059968 -1813.745111
79628    gdb_79629              CC1C2C3NC3C(O)C12       2.17126    1.841060    1.538280   2.6092   77.15 -0.2323  0.0607  0.2930   996.2912  0.173091 -403.104740 -403.096811 -403.095867 -403.136782  32.037 -1898.775091 -1911.575019 -1922.836923 -1762.633248
79629    gdb_79630              CC1C2C3OC3C(C)C12       2.12194    1.839640    1.510230   1.7828   80.91 -0.2516  0.0744  0.3261  1030.8238  0.183450 -387.065812 -387.057555 -387.056611 -387.098134  32.832 -2022.951592 -2036.434877 -2048.289777 -1880.608077
79630    gdb_79631              CC1C2C3OC3C(C)N12       2.12911    1.948370    1.567360   0.7862   77.80 -0.2156  0.0678  0.2834   989.8405  0.171401 -403.102742 -403.094644 -403.093700 -403.134841  32.103 -1897.521328 -1910.215207 -1921.477111 -1761.415253
79631    gdb_79632              CC1C2C3OC3C(O)C12       2.17831    1.876680    1.556820   2.0801   73.31 -0.2507  0.0598  0.3105   973.8928  0.160212 -422.989642 -422.981718 -422.980774 -423.021744  31.426 -1838.820998 -1850.735512 -1861.404420 -1709.454370
79632    gdb_79633              CC1C2CC2C2C(O)C12       2.05907    1.895130    1.515040   1.4518   80.53 -0.2342  0.0640  0.2982  1021.0038  0.184171 -387.060406 -387.052316 -387.051371 -387.092413  33.048 -2019.559278 -2033.147358 -2045.001630 -1877.018098
79633    gdb_79634              CC1C2NC2C2C(O)C12       2.13497    1.935490    1.582760   3.4722   76.94 -0.2181  0.0600  0.2781   978.6976  0.173394 -403.113911 -403.106367 -403.105423 -403.145464  31.168 -1904.529976 -1917.571495 -1928.833399 -1768.081281
79634    gdb_79635                CC1C2NC2C2C1N2C       2.49888    1.656980    1.248150   2.0992   82.67 -0.2119  0.0733  0.2853  1102.9227  0.183666 -383.218983 -383.210738 -383.209793 -383.251291  32.873 -1958.192663 -1971.682851 -1983.537124 -1815.480173
79635    gdb_79636              CC1C2OC2C2C(O)C12       2.17126    1.947800    1.595560   3.0810   73.08 -0.2319  0.0658  0.2978   958.6502  0.160584 -422.997062 -422.989543 -422.988599 -423.028611  30.705 -1843.477115 -1855.645769 -1866.314677 -1713.763475
79636    gdb_79637                CC1C2OC2C2C1N2C       2.53620    1.674150    1.260230   2.6744   78.63 -0.2243  0.0714  0.2956  1079.4161  0.170968 -403.104161 -403.096017 -403.095073 -403.136426  32.067 -1898.411763 -1911.076777 -1922.338681 -1762.409855
79637    gdb_79638              CN1C2C3CC3C(O)C12       2.13447    1.916000    1.540150   0.8601   77.46 -0.2065  0.0539  0.2604   989.0320  0.172250 -403.088048 -403.080008 -403.079064 -403.120072  32.289 -1888.300710 -1901.030985 -1912.292889 -1752.147573
79638    gdb_79639              CN1C2C3NC3C(O)C12       2.21937    1.914730    1.567540   3.0116   73.96 -0.2075  0.0595  0.2670   960.9913  0.160889 -419.134664 -419.126755 -419.125811 -419.166781  31.308 -1768.948499 -1780.871797 -1791.540705 -1639.231093
79639    gdb_79640              CN1C2C3OC3C(O)C12       2.22855    1.949480    1.584850   1.7664   70.12 -0.2207  0.0479  0.2687   939.3577  0.147959 -439.018474 -439.010589 -439.009645 -439.050598  30.707 -1708.309166 -1719.358972 -1729.434884 -1585.333718
79640    gdb_79641                OC1C2C1N1CC1C2O       2.59987    1.608380    1.236340   2.5751   70.23 -0.2257  0.0547  0.2804  1037.5222  0.148150 -439.022590 -439.014744 -439.013800 -439.054544  31.261 -1710.891993 -1721.966272 -1732.042184 -1587.809868
79641    gdb_79642              OC1C2C3CC3C(O)C12       2.16667    1.982660    1.611140   2.5703   72.83 -0.2290  0.0526  0.2816   943.8802  0.161432 -422.989808 -422.982386 -422.981442 -423.021120  30.981 -1838.925165 -1851.154688 -1861.823596 -1709.062805
79642    gdb_79643              OC1C2C3NC3C(O)C12       2.12774    2.091170    1.672020   3.8346   69.14 -0.2378  0.0542  0.2920   909.1677  0.150612 -439.040563 -439.033653 -439.032709 -439.071495  29.099 -1722.170213 -1733.831840 -1743.907752 -1598.446773
79643    gdb_79644              OC1C2C3OC3C(O)C12       2.21850    1.986790    1.627500   4.0397   66.38 -0.2296  0.0432  0.2728   910.0338  0.136729 -458.915487 -458.908127 -458.907183 -458.946994  29.675 -1655.954835 -1666.445531 -1675.928447 -1539.329778
79644    gdb_79645               CC1C2C3CC3C12C#C       2.57712    1.501610    1.170010   0.9318   87.40 -0.2028  0.0340  0.2367  1124.0302  0.158067 -348.644403 -348.635929 -348.634985 -348.677049  33.659 -1895.532124 -1907.102762 -1917.771670 -1767.018908
79645    gdb_79646               CC1C2C3CC3C12C#N       2.57528    1.515770    1.177010   4.5373   81.17 -0.2297  0.0134  0.2431  1095.7423  0.148117 -364.752679 -364.744635 -364.743691 -364.785121  31.284 -1814.872117 -1825.823404 -1835.899316 -1692.608264
79646    gdb_79647               CC1C2C3CN3C12C#C       2.57177    1.550400    1.198840   2.1510   84.33 -0.2175  0.0211  0.2386  1091.8665  0.146217 -364.681067 -364.672742 -364.671797 -364.713599  32.717 -1769.934943 -1780.709900 -1790.785184 -1647.727565
79647    gdb_79648               CC1C2C3CN3C12C#N       2.56811    1.566140    1.206550   5.4298   78.09 -0.2456 -0.0010  0.2447  1064.0748  0.136157 -380.787560 -380.779645 -380.778701 -380.819881  30.440 -1688.156087 -1698.299143 -1707.782059 -1572.193679
79648    gdb_79649               CC1C2C3NC3C12C#C       2.70776    1.498160    1.190400   1.6567   84.01 -0.2060  0.0306  0.2365  1093.0456  0.145957 -364.686244 -364.677682 -364.676738 -364.719690  33.029 -1773.183557 -1783.809794 -1793.885706 -1651.549722
79649    gdb_79650               CC1C2C3NC3C12C#N       2.70523    1.512260    1.197670   4.4556   77.84 -0.2303  0.0099  0.2403  1064.7858  0.135988 -380.794169 -380.786043 -380.785099 -380.827357  30.662 -1692.303294 -1702.313945 -1711.796861 -1576.884936
79650    gdb_79651               CC1C2C3OC3C12C#C       2.80205    1.494110    1.203440   1.3066   79.89 -0.2217  0.0213  0.2430  1068.7174  0.133355 -384.572387 -384.563973 -384.563029 -384.605551  32.186 -1714.008203 -1723.838759 -1733.321675 -1598.934975
79651    gdb_79652               CC1C2C3OC3C12C#N       2.79837    1.507620    1.210330   3.5171   73.83 -0.2532  0.0004  0.2536  1040.9027  0.123325 -400.679362 -400.671360 -400.670415 -400.712390  29.853 -1632.531807 -1641.731716 -1650.621009 -1523.750612
79652    gdb_79653               CC1C2N3CC3C12C#C       2.61670    1.518150    1.173420   1.5685   83.94 -0.2155  0.0257  0.2411  1101.8599  0.146341 -364.682297 -364.673966 -364.673021 -364.714849  32.690 -1770.706779 -1781.477971 -1791.553255 -1648.511951
79653    gdb_79654               CC1C2N3CC3C12C#N       2.61536    1.531730    1.180180   4.2517   77.89 -0.2425  0.0042  0.2467  1073.9802  0.136313 -380.789221 -380.781309 -380.780365 -380.821563  30.382 -1689.198380 -1699.343318 -1708.826234 -1573.249149
79654    gdb_79655               CC1N2C3CC3C12C#C       2.72262    1.518580    1.188070   1.6627   83.69 -0.2152  0.0148  0.2300  1092.7362  0.146073 -364.680173 -364.671829 -364.670885 -364.712731  32.847 -1769.373950 -1780.136984 -1790.212896 -1647.182887
79655    gdb_79656               CC1N2C3CC3C12C#N       2.71709    1.532550    1.193950   4.8002   77.56 -0.2416 -0.0063  0.2353  1065.7392  0.135910 -380.785931 -380.777980 -380.777036 -380.818295  30.624 -1687.133875 -1697.254340 -1706.737256 -1571.198450
79656    gdb_79657               CN1C2C3CC3C12C#C       2.67533    1.527080    1.202550   1.3946   84.24 -0.2148  0.0235  0.2384  1088.2664  0.145625 -364.675270 -364.666900 -364.665956 -364.707771  32.988 -1766.297273 -1777.043992 -1787.119904 -1644.070442
79657    gdb_79658               CN1C2C3CC3C12C#N       2.67308    1.540840    1.208770   4.9289   78.09 -0.2382  0.0020  0.2402  1061.0014  0.135534 -380.782071 -380.774090 -380.773146 -380.814388  30.764 -1684.711690 -1694.813330 -1704.296246 -1568.746772
79658    gdb_79659               CN1C2C3NC3C12C#C       2.81014    1.524860    1.224360   2.3109   80.77 -0.2097  0.0204  0.2301  1057.2926  0.133855 -380.716371 -380.708084 -380.707140 -380.748931  32.231 -1643.484349 -1653.393971 -1662.876887 -1527.671916
79659    gdb_79660               CN1C2C3NC3C12C#N       2.80712    1.538700    1.230900   5.0607   74.68 -0.2297 -0.0012  0.2285  1030.0110  0.123736 -396.822839 -396.814934 -396.813989 -396.855245  30.016 -1561.689806 -1570.949956 -1579.839249 -1452.158110
79660    gdb_79661               CN1C2C3OC3C12C#C       2.90211    1.522120    1.237270   1.3393   76.71 -0.2261  0.0105  0.2366  1033.5367  0.121259 -400.601626 -400.593464 -400.592520 -400.634126  31.363 -1583.751767 -1592.851275 -1601.741195 -1474.639247
79661    gdb_79662               CN1C2C3OC3C12C#N       2.89816    1.535150    1.243360   3.9082   70.72 -0.2469 -0.0115  0.2354  1006.7431  0.111103 -416.707037 -416.699245 -416.698301 -416.739398  29.170 -1501.293947 -1509.736453 -1518.033377 -1398.471577
79662    gdb_79663               NC1C2C3CN3C12C#N       2.63864    1.576060    1.223800   5.5775   74.96 -0.2419 -0.0014  0.2405  1032.0272  0.125163 -396.835458 -396.827693 -396.826749 -396.867522  29.998 -1569.608342 -1578.956344 -1587.846264 -1459.862038
79663    gdb_79664               NC1C2N3CC3C12C#N       2.69652    1.538140    1.194410   4.2741   74.79 -0.2392  0.0031  0.2423  1042.8987  0.125232 -396.837105 -396.829330 -396.828386 -396.869205  29.979 -1570.641849 -1579.983576 -1588.873496 -1460.918136
79664    gdb_79665               OC1C2C3CC3C12C#C       2.69846    1.512900    1.196490   1.9040   80.46 -0.2055  0.0259  0.2314  1067.8553  0.134258 -384.573045 -384.564878 -384.563934 -384.605261  32.463 -1714.421104 -1724.406655 -1733.889571 -1598.752997
79665    gdb_79666               OC1C2C3CC3C12C#N       2.69763    1.527420    1.204540   4.9631   74.32 -0.2316  0.0056  0.2372  1039.6589  0.124167 -400.680442 -400.672667 -400.671723 -400.712500  30.158 -1633.209517 -1642.551871 -1651.441791 -1523.819638
79666    gdb_79667               OC1C2C3CN3C12C#C       2.69388    1.557200    1.221240   1.5310   77.35 -0.2204  0.0142  0.2346  1037.5825  0.122695 -400.609932 -400.602000 -400.601056 -400.641950  31.367 -1588.963857 -1598.207692 -1607.097612 -1479.548878
79667    gdb_79668               OC1C2C3CN3C12C#N       2.69247    1.572550    1.228910   4.2060   71.24 -0.2495 -0.0076  0.2419  1010.1215  0.112596 -416.715777 -416.708263 -416.707319 -416.747581  29.087 -1506.778376 -1515.395329 -1523.692253 -1403.606484
79668    gdb_79669               OC1C2C3NC3C12C#C       2.85552    1.504830    1.213790   3.4633   76.73 -0.2142  0.0228  0.2370  1037.0724  0.123449 -400.620888 -400.613309 -400.612365 -400.652589  30.675 -1595.838846 -1605.304191 -1614.194111 -1486.224946
79669    gdb_79670               OC1C2C3NC3C12C#N       2.85563    1.518190    1.221070   5.3694   70.72 -0.2419  0.0021  0.2440  1009.2048  0.113403 -416.727878 -416.720727 -416.719783 -416.759372  28.319 -1514.371862 -1523.216602 -1531.513526 -1411.005442
79670    gdb_79671               OC1C2C3OC3C12C#C       2.89627    1.508130    1.219720   2.6396   72.64 -0.2282  0.0120  0.2402  1017.9819  0.110680 -420.503126 -420.495591 -420.494647 -420.534811  30.155 -1534.213069 -1542.817473 -1551.114397 -1431.326694
79671    gdb_79672               OC1C2C3OC3C12C#N       2.89361    1.521790    1.226680   4.0144   66.75 -0.2610 -0.0090  0.2520   990.5243  0.100583 -436.608992 -436.601868 -436.600924 -436.640481  27.851 -1452.040766 -1460.013895 -1467.717823 -1355.408772
79672    gdb_79673               OC1C2N3CC3C12C#C       2.74408    1.526740    1.198220   1.4816   76.99 -0.2203  0.0170  0.2373  1046.9458  0.122585 -400.609969 -400.601968 -400.601024 -400.642087  31.456 -1588.987075 -1598.187612 -1607.077532 -1479.634847
79673    gdb_79674               OC1C2N3CC3C12C#N       2.74471    1.540800    1.206250   4.3281   71.01 -0.2475 -0.0042  0.2433  1018.9333  0.112450 -416.716067 -416.708456 -416.707512 -416.748006  29.204 -1506.960353 -1515.516439 -1523.813363 -1403.873175
79674    gdb_79675               CC1C2C3CC3C12C=O       2.48273    1.524380    1.181830   3.4019   81.87 -0.2194 -0.0157  0.2037  1110.9020  0.158602 -385.829015 -385.820715 -385.819771 -385.861795  32.075 -1874.701963 -1886.381160 -1897.050068 -1746.016810
79675    gdb_79676               CC1C2C3CN3C12C=O       2.57576    1.567910    1.196940   3.3786   77.93 -0.2340 -0.0308  0.2033  1076.1956  0.146718 -401.865691 -401.857519 -401.856575 -401.898259  31.251 -1749.112312 -1759.982650 -1770.058562 -1626.671500
79676    gdb_79677               CC1C2C3NC3C12C=O       2.60768    1.516470    1.203450   2.8492   78.25 -0.2190 -0.0185  0.2005  1080.4758  0.146584 -401.870178 -401.861803 -401.860859 -401.903794  31.406 -1751.927944 -1762.670898 -1772.746810 -1630.144763
79677    gdb_79678               CC1C2C3OC3C12C=O       2.69222    1.511920    1.216350   2.8392   73.99 -0.2420 -0.0259  0.2161  1057.0643  0.133776 -421.755017 -421.746685 -421.745741 -421.789141  30.643 -1691.934319 -1701.815703 -1711.298619 -1577.207476
79678    gdb_79679               CC1C2N3CC3C12C=O       2.50801    1.540840    1.188190   3.5963   78.36 -0.2334 -0.0239  0.2095  1089.3135  0.146847 -401.865493 -401.857333 -401.856389 -401.898152  31.173 -1748.988065 -1759.865933 -1769.941845 -1626.604357
79679    gdb_79680               CC1N2C3CC3C12C=O       2.72263    1.535300    1.189510   3.7324   77.47 -0.2280 -0.0412  0.1868  1077.6050  0.146264 -401.859046 -401.850772 -401.849828 -401.891812  31.523 -1744.942514 -1755.748847 -1765.824759 -1622.625950
79680    gdb_79681               CN1C2C3CC3C12C=O       2.54426    1.564930    1.208330   3.3549   78.40 -0.2251 -0.0256  0.1995  1076.3707  0.146176 -401.860116 -401.851890 -401.850946 -401.892752  31.539 -1745.613949 -1756.450402 -1766.526314 -1623.215808
79681    gdb_79682               CN1C2C3NC3C12C=O       2.67471    1.558610    1.231700   3.0279   74.70 -0.2177 -0.0286  0.1891  1045.3558  0.134389 -417.900714 -417.892567 -417.891623 -417.933401  30.798 -1622.485388 -1632.482234 -1641.965150 -1506.496624
79682    gdb_79683               CN1C2C3OC3C12C=O       2.76105    1.554810    1.244340   2.4569   70.57 -0.2343 -0.0363  0.1980  1022.2188  0.121664 -437.784815 -437.776732 -437.775788 -437.817597  29.989 -1562.028661 -1571.177114 -1580.067034 -1452.837075
79683    gdb_79684               OC1C2C3CC3C12C=O       2.57357    1.545450    1.205660   4.0852   75.07 -0.2212 -0.0243  0.1969  1054.1572  0.134765 -421.756575 -421.748591 -421.747647 -421.788885  30.907 -1692.911978 -1703.011735 -1712.494651 -1577.046834
79684    gdb_79685               OC1C2C3CN3C12C=O       2.71605    1.569700    1.227650   3.7131   70.82 -0.2359 -0.0371  0.1988  1020.7727  0.122838 -437.792778 -437.784840 -437.783896 -437.825091  30.112 -1567.025515 -1576.264957 -1585.154877 -1457.539627
79685    gdb_79686               OC1C2C3NC3C12C=O       2.71981    1.527510    1.228100   3.4536   71.01 -0.2329 -0.0250  0.2079  1023.6670  0.123953 -437.804194 -437.796787 -437.795843 -437.836053  29.068 -1574.189158 -1583.761807 -1592.651727 -1464.418381
79686    gdb_79687               OC1C2C3OC3C12C=O       2.75910    1.529710    1.233180   2.8070   66.81 -0.2505 -0.0338  0.2167  1005.5807  0.111089 -457.684991 -457.677593 -457.676649 -457.716888  28.615 -1511.659141 -1520.348885 -1528.645809 -1408.649773
79687    gdb_79688               OC1C2N3CC3C12C=O       2.61373    1.557450    1.209030   3.8876   71.47 -0.2375 -0.0324  0.2051  1033.8396  0.123067 -437.792221 -437.784397 -437.783452 -437.824432  29.953 -1566.675992 -1575.986971 -1584.876263 -1457.126099
79688    gdb_79689               CC1C2C3CC3C1C2=O       2.63167    1.745380    1.360470   2.7832   78.46 -0.2301  0.0077  0.2378  1004.8053  0.160867 -385.860514 -385.852995 -385.852051 -385.892272  30.286 -1894.467869 -1906.637151 -1917.306059 -1765.141401
79689    gdb_79690               CC1C2C3CN3C1C2=O       2.65920    1.781460    1.376030   3.5849   75.42 -0.2295 -0.0049  0.2246   981.1198  0.148904 -401.893739 -401.886368 -401.885424 -401.925326  29.496 -1766.712684 -1778.085657 -1788.161569 -1643.656287
79690    gdb_79691               CC1C2C3NC3C1C2=O       2.76481    1.739920    1.386130   2.2540   74.98 -0.2372  0.0016  0.2389   974.7075  0.148980 -401.903594 -401.896006 -401.895061 -401.936785  29.511 -1772.896785 -1784.133589 -1794.208873 -1650.846912
79691    gdb_79692               CC1C2C3OC3C1C2=O       2.74712    1.760110    1.393630   1.0547   71.41 -0.2489 -0.0074  0.2415   957.2837  0.136419 -421.790284 -421.783029 -421.782084 -421.821823  28.741 -1714.064679 -1724.621890 -1734.104179 -1597.715725
79692    gdb_79693               CN1C2C3CC3C1C2=O       2.65233    1.810180    1.392200   3.2936   75.86 -0.2240  0.0090  0.2330   973.9177  0.148417 -401.892365 -401.884800 -401.883856 -401.924436  29.719 -1765.850487 -1777.101723 -1787.177635 -1643.097804
79693    gdb_79694               CN1C2C3NC3C1C2=O       2.69931    1.824950    1.408330   2.9024   72.76 -0.2164  0.0042  0.2206   949.7066  0.136884 -417.935029 -417.927674 -417.926730 -417.966742  28.929 -1644.018359 -1654.512192 -1663.995108 -1527.418402
79694    gdb_79695               CN1C2C3OC3C1C2=O       2.78565    1.820180    1.426750   1.4963   68.71 -0.2264 -0.0073  0.2190   926.1511  0.124166 -437.819460 -437.812234 -437.811289 -437.851091  28.093 -1583.768710 -1593.454939 -1602.344231 -1473.854861
79695    gdb_79696               OC1C2C3CC3C1C2=O       2.73067    1.776800    1.400520   2.4337   71.52 -0.2316 -0.0032  0.2285   946.1051  0.137288 -421.790459 -421.783322 -421.782377 -421.821669  29.014 -1714.174493 -1724.805750 -1734.288039 -1597.619089
79696    gdb_79697               OC1C2C3CN3C1C2=O       2.76655    1.808660    1.415090   3.0859   68.36 -0.2270 -0.0174  0.2097   923.2450  0.125263 -437.822782 -437.815747 -437.814803 -437.853922  28.272 -1585.853295 -1595.659378 -1604.549298 -1475.631339
79697    gdb_79698               OC1C2C3NC3C1C2=O       2.88165    1.766680    1.424020   3.3024   67.47 -0.2367 -0.0129  0.2239   916.3191  0.126509 -437.840068 -437.833512 -437.832568 -437.870795  27.216 -1596.700416 -1606.807076 -1615.696996 -1486.219298
79698    gdb_79699               OC1C2C3OC3C1C2=O       2.92372    1.771590    1.435830   1.5156   63.57 -0.2498 -0.0231  0.2267   896.9653  0.113672 -457.722084 -457.715576 -457.714632 -457.752795  26.690 -1534.935332 -1544.183560 -1552.480484 -1431.181739
79699    gdb_79700                CC1C2C3CC3C1C2C       2.57199    1.624020    1.268090   0.3237   88.91 -0.2446  0.0894  0.3340  1122.9426  0.207929 -351.110383 -351.102188 -351.101244 -351.142478  33.861 -2187.253528 -2202.553452 -2215.594344 -2031.652631
79700    gdb_79701                CC1C2C3CC3C1C2O       2.58263    1.673390    1.296110   1.3239   81.31 -0.2426  0.0769  0.3196  1060.9556  0.184402 -387.038633 -387.030725 -387.029781 -387.070462  32.619 -2005.896524 -2019.598811 -2031.453711 -1863.243648
79701    gdb_79702                CC1C2C3CN3C1C2C       2.57633    1.672430    1.286830   1.5091   85.67 -0.2222  0.0927  0.3150  1094.7427  0.196130 -367.148628 -367.140550 -367.139606 -367.180655  33.023 -2062.648438 -2077.132601 -2089.580497 -1913.382245
79702    gdb_79703                CC1C2C3CN3C1C2O       2.58694    1.725230    1.315320   0.4471   78.05 -0.2260  0.0735  0.2995  1033.2716  0.172681 -403.076237 -403.068491 -403.067547 -403.107917  31.730 -1880.889202 -1893.803964 -1905.065868 -1744.520201
79703    gdb_79704                CC1C2C3NC3C1C2O       2.68983    1.663400    1.309510   0.9475   77.64 -0.2258  0.0646  0.2905  1033.7880  0.172447 -403.080564 -403.072602 -403.071658 -403.112890  31.992 -1883.604433 -1896.383654 -1907.645558 -1747.640803
79704    gdb_79705                CC1C2C3NC3C1N2C       2.84243    1.708150    1.368760   1.9814   81.81 -0.2131  0.0772  0.2903  1032.5757  0.184296 -383.185536 -383.177583 -383.176639 -383.217462  32.265 -1937.204369 -1950.877790 -1962.732690 -1794.252171
79705    gdb_79706                CC1C2C3OC3C1C2C       2.74683    1.632710    1.309490   2.0266   81.03 -0.2461  0.0905  0.3367  1065.9348  0.183339 -387.040346 -387.032194 -387.031249 -387.073049  32.360 -2006.971447 -2020.520622 -2032.374894 -1864.867014
79706    gdb_79707                CC1C2C3OC3C1C2O       2.75742    1.681210    1.337800   2.4596   73.66 -0.2496  0.0725  0.3221  1005.0251  0.159711 -422.967116 -422.959207 -422.958263 -423.000161  31.113 -1824.685730 -1836.609656 -1847.278564 -1695.910843
79707    gdb_79708                CC1C2C3OC3C1N2C       2.92688    1.708850    1.387410   1.3745   77.41 -0.2131  0.0731  0.2862  1009.0029  0.171440 -403.069830 -403.061914 -403.060970 -403.101868  31.573 -1876.868751 -1889.676838 -1900.938742 -1740.724399
79708    gdb_79709                CN1C2C3CC3C1C2O       2.68870    1.723790    1.338850   1.9682   78.31 -0.2165  0.0874  0.3039  1019.9832  0.172764 -403.077980 -403.070436 -403.069492 -403.109469  31.349 -1881.982950 -1895.024469 -1906.286373 -1745.494095
79709    gdb_79710                CN1C2C3NC3C1C2O       2.79536    1.733730    1.365570   2.1110   74.83 -0.2088  0.0744  0.2832   988.2456  0.161027 -419.120468 -419.112925 -419.111980 -419.152453  30.553 -1760.040381 -1772.193348 -1782.861628 -1630.240144
79710    gdb_79711                CN1C2C3OC3C1C2O       2.85954    1.734740    1.379950   0.4966   70.70 -0.2198  0.0702  0.2900   965.4883  0.148110 -439.005180 -438.997608 -438.996664 -439.038858  29.797 -1699.967062 -1711.213278 -1721.289190 -1577.966762
79711    gdb_79712                OC1C2C3CC3C1C2O       2.70745    1.686360    1.328620   2.1705   74.32 -0.2361  0.0725  0.3086  1004.9398  0.160842 -422.971228 -422.963594 -422.962650 -423.002712  31.437 -1827.266047 -1839.362538 -1850.031446 -1697.511619
79712    gdb_79713                OC1C2C3CN3C1C2O       2.71587    1.736850    1.348260   1.7359   70.97 -0.2182  0.0654  0.2836   977.2799  0.149023 -439.008390 -439.000847 -438.999903 -439.039875  30.613 -1701.981366 -1713.245780 -1723.321692 -1578.604939
79713    gdb_79714                OC1C2C3NC3C1C2O       2.83373    1.694370    1.358260   4.2772   70.35 -0.2352  0.0678  0.3030   970.5591  0.150228 -439.021112 -439.014132 -439.013187 -439.051996  29.513 -1709.964535 -1721.582237 -1731.657521 -1586.210975
79714    gdb_79715                OC1C2C3OC3C1C2O       2.86172    1.702090    1.368310   3.7503   66.24 -0.2498  0.0660  0.3158   950.6034  0.137405 -458.903246 -458.896312 -458.895368 -458.934119  28.981 -1648.273498 -1659.031512 -1668.514428 -1531.250599
79715    gdb_79716             CC1C2C(C3CN23)C1=O       2.84686    1.588580    1.263320   1.1757   74.98 -0.2316 -0.0322  0.1993  1036.2387  0.147555 -401.891132 -401.883374 -401.882430 -401.923366  30.127 -1765.076768 -1776.206895 -1786.282807 -1642.426369
79716    gdb_79717               CC1C2C3CC3C2C1=O       2.43673    1.745940    1.410730   2.8625   78.07 -0.2263 -0.0188  0.2075  1008.1927  0.159249 -385.854516 -385.846647 -385.845703 -385.886713  30.969 -1890.704070 -1902.653724 -1913.322632 -1761.653079
79717    gdb_79718               CC1C2C3CC3N2C1=O       2.52559    1.808090    1.465500   3.5556   74.60 -0.2379 -0.0037  0.2343   968.5625  0.148341 -401.910279 -401.902662 -401.901718 -401.942222  29.683 -1777.091683 -1788.310289 -1798.386201 -1654.258679
79718    gdb_79719               CC1C2C3CN3C2C1=O       2.48338    1.772200    1.431090   3.1704   74.68 -0.2322 -0.0349  0.1972   980.7172  0.147564 -401.889342 -401.881598 -401.880654 -401.921435  30.119 -1763.953527 -1775.092439 -1785.168351 -1641.214649
79719    gdb_79720               CC1C2C3NC3C2C1=O       2.46352    1.809430    1.443270   4.0080   75.04 -0.2194 -0.0103  0.2091   975.5501  0.147763 -401.895610 -401.887923 -401.886979 -401.927597  30.175 -1767.886753 -1779.061434 -1789.137346 -1645.081359
79720    gdb_79721               CC1C2C3OC3C2C1=O       2.48616    1.848720    1.466860   3.7747   71.07 -0.2336 -0.0192  0.2143   949.4122  0.134989 -421.779846 -421.772258 -421.771314 -421.811820  29.395 -1707.514740 -1717.862991 -1727.345907 -1591.438753
79721    gdb_79722               CC1N2C3CC3C2C1=O       2.45391    1.827700    1.444560   1.9597   74.73 -0.2301 -0.0278  0.2024   973.5742  0.147405 -401.889307 -401.881531 -401.880587 -401.921471  30.182 -1763.931564 -1775.050396 -1785.126308 -1641.237239
79722    gdb_79723               CN1C2C3CC3C2C1=O       2.70601    1.699920    1.380750   3.7217   75.68 -0.2337  0.0301  0.2638   994.3001  0.148618 -401.926481 -401.918737 -401.917793 -401.958797  29.670 -1787.258584 -1798.397496 -1808.473408 -1664.659640
79723    gdb_79724               CN1C2C3CN3C2C1=O       2.75578    1.726200    1.399430   4.0625   72.42 -0.2407  0.0113  0.2520   967.2965  0.136847 -417.960604 -417.952972 -417.952028 -417.992851  28.841 -1660.066902 -1670.386915 -1679.869831 -1543.802034
79724    gdb_79725               CN1C2C3NC3C2C1=O       2.71725    1.765020    1.428610   4.7325   72.41 -0.2277  0.0325  0.2602   958.0106  0.137074 -417.963589 -417.956031 -417.955087 -417.995669  28.893 -1661.940016 -1672.306465 -1681.789381 -1545.570355
79725    gdb_79726               CN1C2C3OC3C2C1=O       2.74157    1.790100    1.438640   4.3566   68.63 -0.2412  0.0234  0.2646   937.0645  0.124277 -437.846860 -437.839380 -437.838436 -437.878972  28.124 -1600.962457 -1610.489298 -1619.379218 -1491.350440
79726    gdb_79727             OC1C2C(C3CN23)C1=O       2.94551    1.595610    1.275860   0.7387   67.63 -0.2373 -0.0465  0.1908   985.5938  0.123964 -437.809007 -437.801497 -437.800553 -437.841107  28.879 -1577.209359 -1586.717375 -1595.607295 -1467.589811
79727    gdb_79728               OC1C2C3CC3C2C1=O       2.49623    1.795100    1.458540   1.8814   70.96 -0.2288 -0.0311  0.1977   949.4976  0.135544 -421.776345 -421.768656 -421.767712 -421.808516  29.764 -1705.317831 -1715.602703 -1725.085619 -1589.365463
79728    gdb_79729               OC1C2C3CC3N2C1=N       2.52840    1.858670    1.497460   2.9758   72.13 -0.2371 -0.0032  0.2338   932.0110  0.137255 -417.929601 -417.922272 -417.921327 -417.961165  29.161 -1640.612240 -1651.122389 -1660.604677 -1523.918784
79729    gdb_79730               OC1C2C3CC3N2C1=O       2.58906    1.864880    1.522580   2.2787   67.63 -0.2388 -0.0173  0.2215   908.5369  0.124758 -437.830429 -437.823060 -437.822116 -437.862222  28.385 -1590.651856 -1600.248351 -1609.138271 -1480.839664
79730    gdb_79731               OC1C2C3CN3C2C1=O       2.53044    1.829240    1.479060   2.2549   67.77 -0.2328 -0.0468  0.1860   922.7415  0.123838 -437.810415 -437.802850 -437.801906 -437.842462  28.947 -1578.092891 -1587.566395 -1596.456315 -1468.440086
79731    gdb_79732               OC1C2C3NC3C2C1=O       2.51081    1.881280    1.501550   4.8288   67.53 -0.2205 -0.0256  0.1950   912.2605  0.125013 -437.821317 -437.814254 -437.813310 -437.852715  28.200 -1584.933994 -1594.722507 -1603.612427 -1474.873936
79732    gdb_79733               OC1C2C3OC3C2C1=O       2.52812    1.916610    1.520420   4.2168   63.64 -0.2337 -0.0346  0.1992   890.0690  0.111976 -457.703390 -457.696322 -457.695378 -457.734878  27.692 -1523.204679 -1532.101502 -1540.398426 -1419.938660
79733    gdb_79734                CC12CC3CC3C1C2O       2.42279    1.688900    1.348610   1.5397   81.17 -0.2288  0.0715  0.3003  1062.7499  0.183509 -387.065894 -387.057600 -387.056656 -387.098022  33.610 -2023.003047 -2036.463115 -2048.318015 -1880.537796
79734    gdb_79735                CC12CC3CN3C1C2O       2.45193    1.733400    1.376120   1.1013   77.84 -0.2187  0.0667  0.2854  1031.5870  0.171884 -403.100860 -403.092780 -403.091835 -403.132825  32.587 -1896.340356 -1909.045530 -1920.306807 -1760.150195
79735    gdb_79736                CC12CC3NC3C1C2O       2.50365    1.735810    1.388530   3.4665   77.62 -0.2171  0.0631  0.2802  1021.5698  0.172666 -403.118499 -403.110773 -403.109828 -403.150154  31.788 -1907.408987 -1920.336300 -1931.597576 -1771.024298
79736    gdb_79737                CC12CC3OC3C1C2O       2.51494    1.754030    1.401340   3.1030   73.66 -0.2303  0.0693  0.2996  1000.4160  0.159823 -423.001702 -422.993993 -422.993048 -423.033365  31.330 -1846.388757 -1858.438185 -1869.106465 -1716.746652
79737    gdb_79738                CC12CN3CC3C1C2O       2.44615    1.733350    1.370100   2.2895   77.81 -0.2133  0.0696  0.2829  1032.4892  0.172001 -403.103909 -403.095827 -403.094883 -403.135877  32.549 -1898.253631 -1910.957550 -1922.219454 -1762.065352
79738    gdb_79739                CC12OC3CC3C1C2O       2.51339    1.777680    1.434160   1.7420   73.93 -0.2324  0.0769  0.3092   995.0810  0.159345 -422.986375 -422.978472 -422.977528 -423.018180  31.949 -1836.770926 -1848.698617 -1859.367525 -1707.217928
79739    gdb_79740                CC1C2C3CC3CC12C       2.29854    1.666770    1.307070   0.2186   88.37 -0.2314  0.0792  0.3106  1122.8786  0.207239 -351.137621 -351.129068 -351.128124 -351.170012  34.841 -2204.345618 -2219.420894 -2232.461786 -2048.930464
79740    gdb_79741                CC1C2C3CC3CC12O       2.31995    1.689800    1.316510   1.2478   80.98 -0.2364  0.0794  0.3158  1074.3329  0.183428 -387.062147 -387.053816 -387.052872 -387.094362  33.826 -2020.651771 -2034.088621 -2045.943521 -1878.241114
79741    gdb_79742                CC1C2C3CC3OC12C       2.35962    1.768690    1.372850   1.2226   81.55 -0.2304  0.0784  0.3089  1059.1459  0.182771 -387.059463 -387.051136 -387.050192 -387.091682  33.497 -2018.967537 -2032.406897 -2044.261797 -1876.559389
79742    gdb_79743                CC1C2C3CN3CC12C       2.31156    1.711950    1.322380   1.6398   84.92 -0.2142  0.0789  0.2931  1094.4187  0.195545 -367.174720 -367.166293 -367.165349 -367.207057  33.907 -2079.021403 -2093.286565 -2105.734461 -1929.949738
79743    gdb_79744                CC1C2C3CN3CC12O       2.33625    1.734100    1.331600   2.5435   77.60 -0.2189  0.0716  0.2905  1046.5746  0.171704 -403.098480 -403.090264 -403.089320 -403.130662  32.894 -1894.846884 -1907.466718 -1918.728622 -1758.792893
79744    gdb_79745                CC1C2C3NC3CC12O       2.34844    1.736490    1.341350   0.7850   78.04 -0.2280  0.0720  0.2999  1042.2190  0.171877 -403.109074 -403.100839 -403.099895 -403.141288  33.022 -1901.494715 -1914.102625 -1925.364529 -1765.460803
79745    gdb_79746                CC1C2C3OC3CC12C       2.35509    1.736350    1.353200   1.8208   81.39 -0.2459  0.0786  0.3245  1063.3332  0.182837 -387.071234 -387.062852 -387.061908 -387.103621  33.304 -2026.353945 -2039.758793 -2051.613693 -1884.051219
79746    gdb_79747                CC1C2C3OC3CC12O       2.37376    1.765370    1.363230   1.1772   74.08 -0.2504  0.0695  0.3199  1014.7935  0.159116 -422.995552 -422.987432 -422.986488 -423.027689  32.235 -1842.529576 -1854.321098 -1864.990006 -1713.184911
79747    gdb_79748                CC1C2N3CC3CC12C       2.32470    1.713060    1.333040   1.6176   85.00 -0.2199  0.0824  0.3023  1091.1176  0.195481 -367.172964 -367.164562 -367.163618 -367.205227  33.934 -2077.919497 -2092.200347 -2104.648243 -1928.801396
79748    gdb_79749                CC1C2N3CC3CC12O       2.34760    1.736760    1.343820   2.7888   77.68 -0.2216  0.0743  0.2959  1042.6393  0.171663 -403.096826 -403.088669 -403.087725 -403.128874  32.900 -1893.808984 -1906.465841 -1917.727745 -1757.670907
79749    gdb_79750                CN1C2C3NC3CC12C       2.48326    1.714730    1.369720   2.2686   82.08 -0.2007  0.0720  0.2726  1053.1560  0.183266 -383.217870 -383.209437 -383.208493 -383.250270  33.496 -1957.494245 -1970.866462 -1982.721362 -1814.839487
79750    gdb_79751                CN1C2C3OC3CC12C       2.51205    1.741760    1.392440   1.7917   78.07 -0.2135  0.0658  0.2794  1025.8995  0.170566 -403.103817 -403.095503 -403.094559 -403.136142  32.675 -1898.195900 -1910.754237 -1922.016141 -1762.231642
79751    gdb_79752                OC1C2C3CC3CC12O       2.43097    1.718170    1.355320   1.9928   73.84 -0.2334  0.0641  0.2975  1015.1802  0.159705 -422.988818 -422.980743 -422.979799 -423.020784  32.586 -1838.303931 -1850.123690 -1860.792598 -1708.851962
79752    gdb_79753                OC1C2C3CN3CC12O       2.45098    1.763630    1.373520   3.0467   70.54 -0.2172  0.0582  0.2753   986.6614  0.148037 -439.025441 -439.017519 -439.016575 -439.057306  31.612 -1712.681021 -1723.707610 -1733.783522 -1589.543048
79753    gdb_79754                OC1C2C3NC3CC12O       2.51491    1.768780    1.398480   2.5443   70.21 -0.2189  0.0609  0.2798   972.6365  0.149048 -439.042375 -439.034935 -439.033990 -439.073767  30.669 -1723.307259 -1734.636306 -1744.711591 -1599.872474
79754    gdb_79755                OC1C2C3OC3CC12O       2.52723    1.787900    1.411840   1.9209   66.34 -0.2319  0.0626  0.2944   951.5639  0.136155 -458.925217 -458.917789 -458.916845 -458.956621  30.220 -1662.060498 -1672.508523 -1681.991439 -1545.370807
79755    gdb_79756                OC1C2N3CC3CC12O       2.46258    1.763940    1.382990   3.5735   70.51 -0.2202  0.0562  0.2763   984.3223  0.147820 -439.022673 -439.014705 -439.013761 -439.054583  31.742 -1710.944077 -1721.941799 -1732.017711 -1587.834341
79756    gdb_79757            CC1C2C3C4C(CN23)N14       3.08894    1.896140    1.631130   0.2121   76.62 -0.2098  0.0873  0.2972   906.3081  0.162974 -382.044688 -382.038150 -382.037205 -382.075243  27.569 -1849.163601 -1861.947842 -1872.616123 -1718.722051
79757    gdb_79758            CC1C2C3CC4C(C23)C14       2.62137    1.891010    1.754020   0.1192   83.29 -0.2411  0.0837  0.3247   936.7789  0.186591 -349.963618 -349.956812 -349.955868 -349.994312  29.379 -2095.499790 -2109.894218 -2121.749119 -1952.390715
79758    gdb_79759            CC1C2C3CC4C(C23)N14       2.65503    1.963280    1.823770   1.5211   79.79 -0.2192  0.0856  0.3048   901.5002  0.174973 -366.003673 -365.997034 -365.996090 -366.034218  28.448 -1972.030491 -1985.640534 -1996.902438 -1835.205291
79759    gdb_79760              CC1C2C3CC4C1N4C23       2.69103    1.911010    1.782550   1.6611   79.52 -0.2293  0.0806  0.3099   911.9155  0.174928 -366.003439 -365.996735 -365.995791 -366.034101  28.471 -1971.883654 -1985.452909 -1996.714813 -1835.131873
79760    gdb_79761            CC1C2C3CN4C(C23)C14       2.70453    1.931550    1.770560   1.6348   79.71 -0.2200  0.0809  0.3009   909.9013  0.174874 -366.001683 -365.994997 -365.994053 -366.032309  28.487 -1970.781748 -1984.362298 -1995.624202 -1834.007377
79761    gdb_79762            CC1C2C3OC4C(C23)C14       2.73756    1.965780    1.831560   1.3247   75.67 -0.2174  0.0827  0.3001   881.1251  0.162441 -385.880056 -385.873550 -385.872606 -385.910552  27.834 -1906.730650 -1919.535598 -1930.204506 -1776.612266
79762    gdb_79763            CN1C2C3OC4C(C23)C14       3.23867    1.892180    1.648220   1.9855   72.94 -0.1979  0.0798  0.2777   881.9462  0.150512 -401.906650 -401.900274 -401.899329 -401.937081  27.078 -1774.814453 -1786.811797 -1796.887082 -1651.032655
79763    gdb_79764            OC1C2C3CC4C(C23)C14       2.64811    1.930520    1.789810   1.8227   75.66 -0.2390  0.0681  0.3071   885.7719  0.163140 -385.888649 -385.882041 -385.881097 -385.919252  28.195 -1912.122834 -1924.863777 -1935.532685 -1782.071594
79764    gdb_79765              OC1C2C3CC4C1N4C23       2.70039    2.000560    1.866000   1.0165   72.40 -0.2313  0.0590  0.2903   851.3750  0.151470 -401.926588 -401.920176 -401.919232 -401.957002  27.152 -1787.325727 -1799.300481 -1809.376393 -1663.533262
79765    gdb_79766            OC1C2C3CN4C(C23)C14       2.73256    1.972810    1.806800   2.0119   72.15 -0.2302  0.0577  0.2879   859.1355  0.151291 -401.925639 -401.919116 -401.918172 -401.956237  27.348 -1786.730221 -1798.635322 -1808.711234 -1663.053217
79766    gdb_79767            OC1C2C3OC4C(C23)C14       2.75864    2.038180    1.896620   2.1081   67.96 -0.2307  0.0780  0.3087   824.8089  0.139381 -421.806072 -421.799990 -421.799046 -421.836234  26.242 -1723.971791 -1735.265070 -1744.747986 -1606.758757
79767    gdb_79768            CC1C2C3C4C(CN24)N13       2.99177    2.005140    1.802010   0.3894   77.08 -0.1940  0.0684  0.2624   867.1378  0.162112 -381.950197 -381.943600 -381.942656 -381.981094  27.431 -1789.869649 -1802.616866 -1813.285774 -1659.642706
79768    gdb_79769              CC1C2C3CC4C1C2C34       2.82922    1.913520    1.704210   0.1102   83.93 -0.2467  0.0767  0.3234   928.8759  0.185321 -349.884946 -349.877976 -349.877032 -349.916688  29.218 -2046.132401 -2060.423919 -2072.278819 -1903.680956
79769    gdb_79770              CC1C2C3CC4C1C2N34       2.93378    1.878530    1.694460   1.8448   80.08 -0.2105  0.0667  0.2772   916.8473  0.174100 -365.928212 -365.921483 -365.920539 -365.959111  28.268 -1924.678035 -1938.231601 -1949.493505 -1788.074973
79770    gdb_79771              CC1C2C3CC4C1N2C34       2.87877    1.946440    1.729420   1.7556   79.63 -0.2107  0.0588  0.2694   904.6604  0.173998 -365.927613 -365.920697 -365.919753 -365.960504  28.181 -1924.302157 -1937.738379 -1949.000283 -1788.949093
79771    gdb_79772              CC1C2C3OC4C1C2C34       2.94728    1.985000    1.757020   1.6092   76.73 -0.2309  0.0552  0.2861   878.8935  0.161433 -385.813458 -385.806975 -385.806031 -385.843928  27.663 -1864.939805 -1877.759187 -1888.428095 -1734.805106
79772    gdb_79773              CC1C2C3OC4C1N2C34       2.99649    2.017530    1.780100   0.2309   72.72 -0.2226  0.0367  0.2594   855.9403  0.150020 -401.853643 -401.847267 -401.846323 -401.884091  26.684 -1741.552083 -1753.549428 -1763.625340 -1617.780953
79773    gdb_79774              CN1C2C3CC4C1C2N34       3.04505    1.934300    1.752470   1.7536   77.37 -0.1948  0.0566  0.2513   881.0395  0.161872 -381.964375 -381.957697 -381.956753 -381.995258  27.617 -1798.766471 -1811.462861 -1822.131769 -1668.530743
79774    gdb_79775              CN1C2C3OC4C3C2C14       3.04263    2.053210    1.818730   1.2398   73.95 -0.1905  0.0465  0.2369   843.2707  0.149401 -401.848431 -401.841997 -401.841053 -401.878962  26.916 -1738.281506 -1750.242455 -1760.318367 -1614.562459
79775    gdb_79776              OC1C2C3CC4C1C2C34       2.87574    1.935610    1.729460   1.7656   76.56 -0.2472  0.0630  0.3103   880.3789  0.161893 -385.815389 -385.808752 -385.807808 -385.846228  28.068 -1866.151525 -1878.874270 -1889.543178 -1736.248377
79776    gdb_79777              OC1C2C3CC4C1C2N34       2.94977    1.993450    1.784350   2.3812   72.81 -0.2100  0.0611  0.2711   848.5793  0.150832 -401.858715 -401.852419 -401.851475 -401.888975  26.838 -1744.734809 -1756.782354 -1766.858266 -1620.845707
79777    gdb_79778              OC1C2C3CC4C1N2C34       2.92066    2.006950    1.783890   1.4613   72.93 -0.2144  0.0500  0.2645   849.7266  0.150826 -401.856737 -401.850405 -401.849461 -401.887054  26.879 -1743.493596 -1755.518551 -1765.594463 -1619.640262
79778    gdb_79779              OC1C2C3CN4C1C2C34       2.96670    1.997210    1.797210   1.5990   73.53 -0.2033  0.0624  0.2657   845.8613  0.150481 -401.849096 -401.842796 -401.841852 -401.879336  26.974 -1738.698800 -1750.743835 -1760.819747 -1614.797148
79779    gdb_79780              OC1C2C3NC4C1N2C34       2.96669    2.105990    1.844340   3.1887   68.78 -0.2252  0.0362  0.2614   811.6392  0.140108 -417.901391 -417.895642 -417.894698 -417.931182  25.209 -1622.910211 -1634.411824 -1643.894740 -1505.104182
79780    gdb_79781              OC1C2C3OC4C1C2C34       2.96997    2.094780    1.842270   2.7438   68.77 -0.2447  0.0423  0.2870   813.8297  0.138868 -421.747014 -421.741219 -421.740275 -421.776811  25.557 -1686.912364 -1698.385739 -1707.868655 -1569.470290
79781    gdb_79782              OC1C2C3OC4C1N2C34       3.01826    2.132020    1.867670   1.8508   64.90 -0.2348  0.0213  0.2561   791.1727  0.127306 -437.784490 -437.778794 -437.777850 -437.814266  24.622 -1561.824720 -1572.471038 -1581.360958 -1450.746842
79782    gdb_79783              CC1C2C3CC4C3C1C24       3.58747    1.649110    1.517790   0.0941   84.79 -0.2565  0.0909  0.3473   972.7169  0.185878 -349.914147 -349.907492 -349.906548 -349.944745  28.842 -2064.456292 -2078.945475 -2090.800375 -1921.286976
79783    gdb_79784              CC1C2C3CC4C3C1N24       3.68841    1.678280    1.548580   1.6656   81.04 -0.2215  0.0801  0.3017   945.3813  0.174277 -365.951912 -365.945360 -365.944416 -365.982451  28.013 -1939.549998 -1953.214634 -1964.476538 -1802.721033
79784    gdb_79785              CC1C2C3CN4C3C1C24       3.71529    1.665950    1.540440   1.6524   80.67 -0.2216  0.0788  0.3004   945.9382  0.174305 -365.950048 -365.943507 -365.942563 -365.980601  27.950 -1938.380321 -1952.051860 -1963.313764 -1801.560141
79785    gdb_79786              CC1C2C3OC4C3C1C24       3.67323    1.672190    1.545830   1.8507   76.58 -0.2357  0.0785  0.3143   927.4071  0.161921 -385.834168 -385.827759 -385.826815 -385.864653  27.337 -1877.935517 -1890.801334 -1901.470242 -1747.810230
79786    gdb_79787              CC1C2C3OC4C3N1C24       3.77042    1.724800    1.600000   1.3090   72.75 -0.2276  0.0650  0.2926   891.9323  0.150288 -401.870110 -401.863847 -401.862902 -401.900457  26.471 -1751.885274 -1763.953527 -1774.028811 -1628.050765
79787    gdb_79788              CN1C2C3CN4C3C1C24       3.84891    1.724060    1.594180   1.6828   77.37 -0.2211  0.0691  0.2902   906.7348  0.162568 -381.983696 -381.977331 -381.976387 -382.014068  27.053 -1810.890573 -1823.783372 -1834.452280 -1680.334188
79788    gdb_79789              CN1C2C3OC4C3C1C24       3.80331    1.729700    1.600060   1.4499   73.08 -0.2097  0.0705  0.2802   888.3083  0.150148 -401.866356 -401.860109 -401.859164 -401.896667  26.485 -1749.529605 -1761.607898 -1771.683183 -1625.672506
79789    gdb_79790            OC1C2C3C4CN(C13)C24       4.21822    1.585140    1.496820   0.7545   73.82 -0.2218  0.0709  0.2927   915.2401  0.150718 -401.866377 -401.860152 -401.859207 -401.896580  26.789 -1749.542783 -1761.634881 -1771.710166 -1625.617913
79790    gdb_79791              OC1C2C3CC4C2C1N34       3.74032    1.712710    1.582230   1.8297   73.26 -0.2320  0.0645  0.2965   889.1795  0.151043 -401.879062 -401.872834 -401.871889 -401.909339  26.664 -1757.502734 -1769.592950 -1779.668235 -1633.624300
79791    gdb_79792              OC1C2C3CC4C3C1C24       3.65795    1.667960    1.536120   1.6023   76.96 -0.2492  0.0701  0.3193   920.2910  0.162724 -385.841411 -385.835102 -385.834158 -385.871705  27.460 -1882.480564 -1895.409132 -1906.078040 -1752.235424
79792    gdb_79793              OC1C2C3CC4C3C1N24       3.75553    1.712200    1.582970   1.3215   73.85 -0.2257  0.0627  0.2883   890.4941  0.150806 -401.876540 -401.870243 -401.869299 -401.906882  26.744 -1755.920157 -1767.967074 -1778.042986 -1632.082511
79793    gdb_79794              OC1C2C3CN4C3C1C24       3.78299    1.702240    1.576340   2.3389   73.47 -0.2238  0.0716  0.2954   890.0200  0.150926 -401.876283 -401.870029 -401.869085 -401.906593  26.628 -1755.758887 -1767.832788 -1777.908700 -1631.901160
79794    gdb_79795              OC1C2C3OC4C3C1C24       3.74159    1.708850    1.582800   1.9624   69.47 -0.2377  0.0694  0.3072   871.7868  0.138486 -421.761034 -421.754899 -421.753955 -421.791291  26.041 -1695.710041 -1706.970062 -1716.452978 -1578.556620
79795    gdb_79796             CC12C3C(O)C1=CCN23       2.51580    1.826950    1.382690   0.8065   78.94 -0.2168 -0.0496  0.1673   988.0378  0.146779 -401.826748 -401.818905 -401.817960 -401.858537  31.302 -1724.675229 -1735.752017 -1745.827302 -1601.745588
79796    gdb_79797             CC12C3CC=C1C(O)C23       2.47664    1.781680    1.347560   1.8872   82.93 -0.2161 -0.0360  0.1801  1020.6321  0.158813 -385.793719 -385.785798 -385.784854 -385.825558  31.887 -1852.553405 -1864.470429 -1875.139337 -1723.277766
79797    gdb_79798               CC1C2C3CC=C1C23C       2.52947    1.713380    1.342410   0.8126   89.68 -0.2041 -0.0250  0.1791  1073.1854  0.182161 -349.866492 -349.858248 -349.857304 -349.898604  33.212 -2034.552350 -2048.044421 -2059.899321 -1892.333083
79798    gdb_79799               CC1C2C3CC=C1C23O       2.54718    1.742770    1.354320   1.1446   82.08 -0.2084 -0.0316  0.1768  1023.2403  0.158502 -385.786098 -385.778136 -385.777191 -385.817921  32.130 -1847.771159 -1859.662455 -1870.330735 -1718.485480
79799    gdb_79800               CC1C2N3CC=C1C23C       2.69809    1.696140    1.374360   0.9884   85.53 -0.2059 -0.0387  0.1672  1042.1562  0.170175 -365.898970 -365.890810 -365.889866 -365.931008  32.620 -1906.328416 -1918.984018 -1930.245922 -1770.440087
79800    gdb_79801               CC1N2C3CC=C1C23C       2.53166    1.797690    1.387350   0.5709   86.17 -0.2042 -0.0304  0.1738  1034.2247  0.170213 -365.905500 -365.897285 -365.896340 -365.937586  32.744 -1910.426050 -1923.047139 -1934.308415 -1774.567842
79801    gdb_79802               CN1C2C3CN=C1C23O       2.57048    1.890590    1.401720   2.9799   75.08 -0.2155 -0.0561  0.1594   962.9785  0.134184 -417.850730 -417.842917 -417.841973 -417.882400  30.960 -1591.119978 -1601.326412 -1610.809328 -1474.493038
79802    gdb_79803               OC1C2C3CC=C1C23O       2.63739    1.753670    1.380570   1.8743   75.41 -0.2117 -0.0362  0.1755   967.1997  0.134837 -421.713402 -421.705556 -421.704612 -421.745248  31.001 -1665.820532 -1676.006886 -1685.489802 -1549.664223
79803    gdb_79804               CC1C2C3CC=CC2C13       3.97661    1.368050    1.171740   0.2866   87.84 -0.2270  0.0211  0.2481  1120.7580  0.185341 -349.923215 -349.915909 -349.914965 -349.954443  30.607 -2070.146543 -2084.227218 -2096.082118 -1927.372558
79804    gdb_79805               CC1C2C3OC=NC2C13       4.27650    1.434980    1.240770   2.0977   75.06 -0.2467  0.0146  0.2614  1025.7117  0.150567 -401.916350 -401.909546 -401.908602 -401.947237  27.782 -1780.901290 -1792.630061 -1802.705973 -1657.405636
79805    gdb_79806               CN1C2C3OC=NC2C13       4.40340    1.470560    1.268790   0.9266   71.92 -0.2165  0.0071  0.2236   990.6973  0.138255 -417.938202 -417.931467 -417.930523 -417.969023  27.245 -1646.009445 -1656.892334 -1666.375250 -1528.849750
79806    gdb_79807               OC1C2C3C=CCN2C13       4.13251    1.439520    1.224410   1.0436   76.73 -0.2155  0.0146  0.2300  1022.6061  0.149597 -401.876188 -401.869262 -401.868318 -401.907045  28.842 -1755.699273 -1767.351488 -1777.427400 -1632.184794
79807    gdb_79808               OC1C2C3CC=CC2C13       4.02137    1.403070    1.196880   1.2109   80.11 -0.2275  0.0203  0.2478  1054.4631  0.161891 -385.850806 -385.843828 -385.842884 -385.881707  29.299 -1888.376011 -1900.884776 -1911.553684 -1758.511769
79808    gdb_79809               OC1C2C3OC=NC2C13       4.33115    1.472960    1.268620   2.1481   67.49 -0.2478  0.0130  0.2607   960.9865  0.127078 -437.842723 -437.836262 -437.835318 -437.873274  26.455 -1598.366452 -1608.532725 -1617.422645 -1487.774893
79809    gdb_79810              CC12CCC3C(C13)C2O       2.09641    1.870720    1.638560   1.6812   80.47 -0.2450  0.0682  0.3132   998.2926  0.183975 -387.080101 -387.072018 -387.071074 -387.111990  32.945 -2031.918068 -2045.510540 -2057.365440 -1889.302842
79810    gdb_79811              CC12CCC3C(C1O)N23       2.09048    1.936840    1.667150   1.6170   76.71 -0.2391  0.0552  0.2943   972.2918  0.172351 -403.126103 -403.118097 -403.117153 -403.158004  32.106 -1912.180565 -1924.932176 -1936.194080 -1775.950244
79811    gdb_79812              CC12CCN3C(C13)C2O       2.14368    1.910000    1.646290   1.0009   76.87 -0.2348  0.0574  0.2921   972.2783  0.172155 -403.116462 -403.108499 -403.107555 -403.148291  32.048 -1906.130751 -1918.909344 -1930.171248 -1769.855249
79812    gdb_79813              CC12COC3C(C13)C2O       2.15400    1.946130    1.666650   2.8823   73.84 -0.2213  0.0675  0.2888   950.6329  0.159817 -422.995234 -422.987442 -422.986497 -423.026935  31.309 -1842.330028 -1854.327373 -1864.995654 -1712.711769
79813    gdb_79814              CC12OCC3C(C13)C2O       2.18721    1.957440    1.730990   2.2098   73.48 -0.2463  0.0873  0.3336   936.6325  0.160151 -423.005774 -422.998154 -422.997210 -423.037301  30.989 -1848.943973 -1861.049249 -1871.718157 -1719.216528
79814    gdb_79815              CC1C2C3CCC1(C)C23       2.03830    1.851600    1.602580   0.1842   87.91 -0.2464  0.0857  0.3321  1049.9314  0.207285 -351.149690 -351.141362 -351.140417 -351.181753  34.211 -2211.919024 -2227.135490 -2240.175755 -2056.298047
79815    gdb_79816              CC1C2C3CCC1(O)C23       2.04305    1.890670    1.623930   1.1575   80.50 -0.2398  0.0722  0.3121  1003.6340  0.183649 -387.075090 -387.066973 -387.066029 -387.107008  33.121 -2028.773620 -2042.344757 -2054.199657 -1886.176592
79816    gdb_79817              CC1C2C3COC1(C)C23       2.08982    1.949380    1.663040   1.4477   81.04 -0.2317  0.0901  0.3219   994.9647  0.183174 -387.074578 -387.066442 -387.065498 -387.106619  32.708 -2028.452335 -2042.011550 -2053.866450 -1885.932491
79817    gdb_79818                CC1C2C3N2CCC13C       2.08288    1.891720    1.608890   1.5375   84.28 -0.2301  0.0809  0.3110  1023.8112  0.195645 -367.187316 -367.179167 -367.178223 -367.219236  33.233 -2086.925507 -2101.365116 -2113.813012 -1937.592170
79818    gdb_79819                CC1C2C3N2CCC13O       2.08681    1.933830    1.633090   2.1868   76.88 -0.2311  0.0654  0.2965   976.9690  0.171914 -403.111634 -403.103685 -403.102741 -403.143417  32.184 -1903.101138 -1915.888516 -1927.150420 -1766.796770
79819    gdb_79820              CC1C2C3OCC1(C)C23       2.10632    1.926620    1.652660   1.6134   80.57 -0.2232  0.0863  0.3095   994.1468  0.183425 -387.068670 -387.060693 -387.059749 -387.100437  32.514 -2024.745012 -2038.404001 -2050.258901 -1882.053231
79820    gdb_79821              CC1C2C3OCC1(O)C23       2.11053    1.968410    1.675590   1.1655   73.29 -0.2290  0.0616  0.2906   948.1501  0.159540 -422.991986 -422.984189 -422.983245 -423.023644  31.514 -1840.291879 -1852.286086 -1862.954994 -1710.646637
79821    gdb_79822              CC1N2C3CCC1(C)C23       2.08557    1.877560    1.629180   1.7386   84.22 -0.2173  0.0818  0.2991  1022.5914  0.195673 -367.188064 -367.179871 -367.178927 -367.220019  33.371 -2087.394883 -2101.806883 -2114.254779 -1938.083509
79822    gdb_79823              CC1N2C3CCC1(O)C23       2.08750    1.919790    1.651190   2.4432   76.92 -0.2163  0.0677  0.2840   976.1563  0.171854 -403.112904 -403.104869 -403.103925 -403.144794  32.358 -1903.898074 -1916.631487 -1927.893391 -1767.660850
79823    gdb_79824              CC1N2C3COC1(C)C23       2.13665    1.972640    1.690230   0.6647   77.38 -0.2254  0.0879  0.3134   968.7483  0.171282 -403.111345 -403.103275 -403.102331 -403.143409  31.980 -1902.919787 -1915.631237 -1926.893141 -1766.791750
79824    gdb_79825              CN1C2C3OCC1(C)C23       2.22886    1.960060    1.718650   0.9998   77.53 -0.1932  0.0882  0.2814   953.0433  0.171356 -403.100679 -403.092815 -403.091871 -403.132343  31.781 -1896.226776 -1909.067493 -1920.329397 -1759.847735
79825    gdb_79826              OC1C2C3CCC1(O)C23       2.13959    1.906570    1.677560   1.3741   73.55 -0.2413  0.0739  0.3152   946.8535  0.160527 -423.006157 -422.998477 -422.997533 -423.037642  31.585 -1849.184309 -1861.251935 -1871.920843 -1719.430508
79826    gdb_79827                OC1C2C3N2CCC13O       2.20315    1.940450    1.702130   0.3475   70.03 -0.2311  0.0719  0.3031   917.8976  0.148372 -439.041077 -439.033331 -439.032387 -439.072777  30.913 -1722.492752 -1733.629782 -1743.705694 -1599.251240
79827    gdb_79828              OC1C2C3OCC1(O)C23       2.20423    1.980540    1.734430   0.6681   65.74 -0.2379  0.0645  0.3024   891.9545  0.136763 -458.923468 -458.916187 -458.915243 -458.954693  29.696 -1660.962985 -1671.503253 -1680.986169 -1544.160970
79828    gdb_79829              CC12C3C(O)C1CCN23       2.25036    1.809290    1.408500   2.2995   78.05 -0.2312  0.0735  0.3047  1030.1872  0.171943 -403.116042 -403.107992 -403.107048 -403.148121  32.058 -1905.867197 -1918.591197 -1929.853101 -1769.748572
79829    gdb_79830              CC12C3CCC1C(O)C23       2.17413    1.775290    1.367270   1.9020   81.40 -0.2397  0.0812  0.3210  1064.9153  0.183937 -387.077390 -387.069230 -387.068286 -387.109551  32.853 -2030.216891 -2043.761045 -2055.615945 -1887.772348
79830    gdb_79831              CC12C3COC1C(O)C23       2.24320    1.833000    1.398760   0.4980   74.51 -0.2272  0.0768  0.3040  1014.3975  0.159934 -422.996051 -422.988122 -422.987177 -423.028090  31.270 -1842.842703 -1854.754079 -1865.422360 -1713.436542
79831    gdb_79832              CC12C3OCC1C(O)C23       2.25266    1.818800    1.394520   1.6101   74.52 -0.2266  0.0758  0.3024  1014.4230  0.159712 -422.993333 -422.985411 -422.984467 -423.025373  31.303 -1841.137134 -1853.052902 -1863.721810 -1711.731600
79832    gdb_79833                CC1C2C3CCC1C23C       2.47345    1.622080    1.383710   0.3264   88.61 -0.2375  0.0853  0.3227  1101.1560  0.207635 -351.150802 -351.142389 -351.141444 -351.183089  34.036 -2212.616814 -2227.779942 -2240.820206 -2057.136399
79833    gdb_79834                CC1C2C3CCC1C23O       2.49587    1.647430    1.396110   1.2776   80.89 -0.2337  0.0739  0.3076  1049.3910  0.183939 -387.070879 -387.062778 -387.061834 -387.102841  32.941 -2026.131180 -2039.712357 -2051.567257 -1883.561762
79834    gdb_79835                CC1C2C3COC1C23C       2.60637    1.651310    1.407340   1.6540   81.65 -0.2303  0.0898  0.3201  1053.4758  0.183466 -387.072267 -387.063994 -387.063050 -387.104633  32.542 -2027.002162 -2040.475408 -2052.330308 -1884.686258
79835    gdb_79836                CC1C2C3COC1C23O       2.62865    1.678890    1.420200   1.0966   73.96 -0.2250  0.0722  0.2972  1001.6981  0.159809 -422.991453 -422.983525 -422.982581 -423.023431  31.402 -1839.957417 -1851.869420 -1862.538328 -1710.512978
79836    gdb_79837                CC1C2C3OCC1C23C       2.63648    1.653500    1.422080   1.6843   81.40 -0.2204  0.0906  0.3110  1045.9170  0.183532 -387.069907 -387.061802 -387.060858 -387.101950  32.446 -2025.521241 -2039.099908 -2050.954808 -1883.002652
79837    gdb_79838                CC1C2C3OCC1C23O       2.66280    1.680420    1.436130   0.9868   73.75 -0.2192  0.0699  0.2891   993.7800  0.159831 -422.989413 -422.981613 -422.980669 -423.021131  31.357 -1838.677299 -1850.669623 -1861.338531 -1709.069707
79838    gdb_79839                CC1C2OCC3N1C23C       2.61580    1.714640    1.448960   0.7959   77.99 -0.2241  0.0918  0.3160  1018.5457  0.171639 -403.111063 -403.102896 -403.101952 -403.143374  31.820 -1902.742830 -1915.393411 -1926.655315 -1766.769787
79839    gdb_79840                CN1C2C3CCC1C23C       2.53284    1.680140    1.430810   0.8224   85.52 -0.1912  0.0881  0.2794  1061.3332  0.195639 -367.182748 -367.174444 -367.173500 -367.214950  33.239 -2084.059045 -2098.401391 -2110.849287 -1934.902666
79840    gdb_79841                CN1C2C3OCC1C23C       2.69823    1.713330    1.469280   1.0708   78.40 -0.1919  0.0920  0.2839  1007.1861  0.171541 -403.099835 -403.091840 -403.090896 -403.131803  31.620 -1895.697159 -1908.455672 -1919.717576 -1759.508881
79841    gdb_79842                CN1C2C3OCC1C23O       2.72655    1.740920    1.483210   1.2575   70.87 -0.1942  0.0674  0.2616   955.9071  0.147848 -439.018442 -439.010784 -439.009840 -439.050022  30.519 -1708.289086 -1719.481337 -1729.557249 -1584.972272
79842    gdb_79843                OC1C2C3CCC1C23O       2.57395    1.680440    1.438710   1.5898   73.85 -0.2317  0.0672  0.2989   988.7384  0.160639 -423.000468 -422.992687 -422.991743 -423.032151  31.554 -1845.614411 -1857.618658 -1868.287566 -1715.984856
79843    gdb_79844                OC1C2C3COC1C23O       2.73249    1.713520    1.464740   2.5233   66.31 -0.2387  0.0656  0.3043   938.6074  0.136982 -458.921412 -458.914079 -458.913134 -458.952766  29.573 -1659.672826 -1670.180464 -1679.662753 -1542.951760
79844    gdb_79845                OC1C2C3OCC1C23O       2.66170    1.718030    1.451880   2.2107   66.95 -0.2167  0.0636  0.2803   946.3759  0.136253 -458.915175 -458.907586 -458.906642 -458.946794  30.118 -1655.759053 -1666.106048 -1675.588965 -1539.204276
79845    gdb_79846              CC12CCC3C1C(O)C23       2.90281    1.677420    1.246720   1.3412   82.38 -0.2536  0.0810  0.3346  1059.1618  0.183988 -387.058548 -387.050655 -387.049711 -387.090236  32.457 -2018.393366 -2032.105065 -2043.959965 -1875.652011
79846    gdb_79847              CC12CCN3C1C(O)C23       2.90098    1.733180    1.267630   1.1127   78.71 -0.2300  0.0711  0.3010  1030.6357  0.172077 -403.089062 -403.081240 -403.080296 -403.120721  31.820 -1888.937004 -1901.804076 -1913.065981 -1752.554826
79847    gdb_79848              CC12COC3C1C(O)C23       2.97764    1.705380    1.269260   1.7473   74.64 -0.2333  0.0746  0.3079  1008.9565  0.159959 -422.978424 -422.970806 -422.969862 -423.009906  30.968 -1831.781602 -1843.888133 -1854.557041 -1702.025919
79848    gdb_79849              CC12OCC3C1C(O)C23       2.99648    1.730150    1.286400   2.3808   75.13 -0.2338  0.0758  0.3096  1003.0896  0.159814 -422.984105 -422.976485 -422.975540 -423.015581  31.006 -1835.346481 -1847.451757 -1858.120037 -1705.587032
79849    gdb_79850              CC1C2C3CCC2(C)C13       2.67283    1.637940    1.186130   0.0792   89.85 -0.2752  0.0986  0.3737  1146.7173  0.207248 -351.132523 -351.124255 -351.123311 -351.164641  33.855 -2201.146577 -2216.400694 -2229.441586 -2045.560113
79850    gdb_79851              CC1C2C3CCC2(O)C13       2.76549    1.653480    1.207560   1.3331   82.25 -0.2516  0.0770  0.3286  1094.4255  0.183847 -387.060452 -387.052514 -387.051570 -387.092238  32.591 -2019.588143 -2033.271605 -2045.126505 -1876.908284
79851    gdb_79852              CC1C2C3COC2(C)C13       2.86783    1.635760    1.215540   1.3881   82.38 -0.2306  0.1017  0.3323  1093.7369  0.183175 -387.057162 -387.049188 -387.048243 -387.089040  32.360 -2017.523639 -2031.184510 -2043.038782 -1874.901511
79852    gdb_79853              CC1C2C3OCC2(C)C13       2.74037    1.667410    1.208990   1.6607   82.16 -0.2336  0.0888  0.3224  1096.7830  0.183295 -387.054084 -387.046091 -387.045147 -387.086008  32.326 -2015.592166 -2029.241114 -2041.096014 -1872.998903
79853    gdb_79854              CC1C2C3OCC2(O)C13       2.82915    1.681360    1.228810   1.4520   74.68 -0.2385  0.0630  0.3015  1046.1523  0.159796 -422.978926 -422.971246 -422.970302 -423.010547  31.092 -1832.096612 -1844.164237 -1854.833145 -1702.428152
79854    gdb_79855              CC1C2N3CCC2(O)C13       2.80522    1.701320    1.231950   1.9567   78.93 -0.2263  0.0694  0.2956  1062.9475  0.171968 -403.093399 -403.085570 -403.084625 -403.125093  31.867 -1891.658511 -1904.521190 -1915.782467 -1755.298295
79855    gdb_79856              CN1C2C3CCC2(O)C13       2.98307    1.721770    1.275590   2.2140   79.33 -0.1961  0.0703  0.2665  1033.3783  0.171527 -403.081353 -403.073423 -403.072479 -403.113151  32.106 -1884.099538 -1896.898839 -1908.160743 -1747.804583
79856    gdb_79857              CN1C2C3COC2(C)C13       2.92270    1.733210    1.269980   0.3850   79.71 -0.2074  0.0936  0.3010  1039.8688  0.170577 -403.074995 -403.066767 -403.065823 -403.107965  32.001 -1880.109835 -1892.722139 -1903.984043 -1744.550321
79857    gdb_79858              CN1C2C3OCC2(C)C13       2.87456    1.717040    1.252150   2.0733   79.10 -0.2062  0.0829  0.2891  1047.1666  0.170575 -403.070143 -403.061857 -403.060912 -403.103492  32.016 -1877.065162 -1889.641070 -1900.902346 -1741.743473
79858    gdb_79859              CN1C2C3OCC2(O)C13       3.04651    1.750040    1.296210   2.0587   71.62 -0.2060  0.0548  0.2608   985.1142  0.147464 -438.998287 -438.990675 -438.989730 -439.029794  30.572 -1695.641642 -1706.862758 -1716.938043 -1572.279020
79859    gdb_79860              OC1C2C3CCC2(O)C13       2.78942    1.693700    1.228370   2.1475   74.63 -0.2467  0.0749  0.3216  1033.7569  0.160431 -422.987110 -422.979480 -422.978535 -423.018606  31.310 -1837.232145 -1849.331146 -1859.999427 -1707.485247
79860    gdb_79861              OC1C2C3OCC2(O)C13       2.85693    1.721660    1.250210   2.7227   67.17 -0.2402  0.0604  0.3006   986.2351  0.136326 -458.905084 -458.897715 -458.896771 -458.936414  29.807 -1649.426859 -1659.911907 -1669.394823 -1532.690733
79861    gdb_79862              OC1C2N3CCC2(O)C13       2.82886    1.742560    1.251130   3.2540   70.98 -0.2410  0.0627  0.3037  1002.4536  0.149117 -439.021953 -439.014674 -439.013730 -439.053178  30.020 -1710.492270 -1721.922347 -1731.998259 -1586.952691
79862    gdb_79863              CC12C(O)C3C1CCC23       2.78146    1.548610    1.339510   1.6164   81.73 -0.2458  0.0757  0.3215  1061.6209  0.183789 -387.063916 -387.055798 -387.054854 -387.096001  32.638 -2021.761834 -2035.332344 -2047.187244 -1879.269601
79863    gdb_79864              CC12C(O)C3C1CCN23       2.84459    1.610930    1.393920   0.9020   78.57 -0.2287  0.0768  0.3056  1020.9178  0.171942 -403.096593 -403.088636 -403.087692 -403.128482  31.897 -1893.662775 -1906.445133 -1917.707037 -1757.424923
79864    gdb_79865              CC12C(O)C3C1COC23       2.88215    1.601560    1.366400   1.6232   74.66 -0.2304  0.0786  0.3090  1007.4485  0.159757 -422.983391 -422.975569 -422.974625 -423.015246  31.060 -1834.898439 -1846.876959 -1857.545867 -1705.376817
79865    gdb_79866                CC1C2C3CCC2C13C       2.75689    1.525560    1.322750   0.1745   89.52 -0.2727  0.0883  0.3611  1116.5236  0.207153 -351.136930 -351.128530 -351.127586 -351.169251  33.901 -2203.912009 -2219.083295 -2232.124187 -2048.452930
79866    gdb_79867                CC1C2C3CCC2C13O       2.85582    1.532520    1.343590   1.3032   82.07 -0.2513  0.0747  0.3259  1070.3600  0.183812 -387.064717 -387.056625 -387.055680 -387.096749  32.650 -2022.264469 -2035.851294 -2047.705567 -1879.738978
79867    gdb_79868                CC1C2C3COC2C13C       2.84530    1.561930    1.334890   1.5990   81.95 -0.2297  0.0927  0.3224  1067.2461  0.183168 -387.057278 -387.049161 -387.048216 -387.089395  32.358 -2017.596430 -2031.167567 -2043.021839 -1875.124276
79868    gdb_79869                CC1C2C3COC2C13O       2.96141    1.566590    1.354730   0.8375   74.43 -0.2281  0.0714  0.2995  1021.1157  0.159661 -422.984068 -422.976227 -422.975283 -423.015926  31.187 -1835.323263 -1847.289860 -1857.958768 -1705.803523
79869    gdb_79870                CC1N2C3CCC2C13O       2.81648    1.588190    1.360400   1.6317   78.75 -0.2361  0.0722  0.3083  1044.4560  0.172137 -403.099052 -403.091055 -403.090111 -403.131018  31.963 -1895.205819 -1907.963077 -1919.224981 -1759.016286
79870    gdb_79871                CN1C2C3COC2C13C       2.90376    1.613300    1.386320   0.5215   78.79 -0.2121  0.0912  0.3033  1027.4806  0.171021 -403.081826 -403.073798 -403.072853 -403.113853  31.792 -1884.396349 -1897.134155 -1908.395431 -1748.245094
79871    gdb_79872                OC1C2C3CCC2C13O       2.89770    1.571780    1.377000   1.7340   74.61 -0.2511  0.0742  0.3253  1009.3182  0.160534 -422.992331 -422.984601 -422.983657 -423.023996  31.253 -1840.508370 -1852.544620 -1863.213528 -1710.867520
79872    gdb_79873                OC1C2C3COC2C13O       2.99137    1.608650    1.386060   1.5446   67.16 -0.2294  0.0701  0.2994   962.1450  0.136206 -458.908230 -458.900710 -458.899766 -458.939769  29.884 -1651.401003 -1661.791297 -1671.274213 -1534.796025
79873    gdb_79874              CC12C(O)C1C1CCC21       2.43016    1.669420    1.391710   1.2976   82.23 -0.2234  0.0703  0.2936  1058.3067  0.182784 -387.031971 -387.023631 -387.022687 -387.064131  33.678 -2001.716059 -2015.147262 -2027.002162 -1859.270889
79874    gdb_79875              CC12C(O)C1C1COC21       2.46342    1.733460    1.425390   2.9877   75.21 -0.2331  0.0635  0.2966  1008.6964  0.158898 -422.951827 -422.943745 -422.942801 -422.983882  31.918 -1815.091745 -1826.907112 -1837.576020 -1685.695624
79875    gdb_79876              CC12C(O)C1C1OCC21       2.53399    1.744040    1.428190   2.7145   74.33 -0.2338  0.0528  0.2866   996.9992  0.159874 -422.960175 -422.952500 -422.951556 -422.991790  31.091 -1820.330190 -1832.400954 -1843.069862 -1690.657966
79876    gdb_79877                CC1C2C3CCC3C12C       2.26785    1.651160    1.325860   0.2333   89.59 -0.2216  0.0821  0.3038  1126.9938  0.206508 -351.101323 -351.092655 -351.091711 -351.133920  34.917 -2181.568296 -2196.571409 -2209.612301 -2026.282409
79877    gdb_79878                CC1C2C3CCC3C12O       2.29330    1.670250    1.337710   1.2240   81.92 -0.2267  0.0774  0.3041  1077.1102  0.182635 -387.025372 -387.016869 -387.015925 -387.057904  33.929 -1997.575128 -2010.904046 -2022.758946 -1855.363390
79878    gdb_79879                CC1C2C3COC3C12C       2.36562    1.706800    1.380380   1.7108   82.14 -0.2345  0.0665  0.3010  1064.8663  0.182719 -387.027778 -387.019399 -387.018455 -387.060141  33.155 -1999.084914 -2012.491644 -2024.346544 -1856.767128
79879    gdb_79880                CC1C2C3COC3C12O       2.39051    1.728170    1.392220   1.0202   74.45 -0.2349  0.0619  0.2968  1015.5103  0.158996 -422.951097 -422.942988 -422.942044 -422.983203  32.064 -1814.633664 -1826.432088 -1837.100996 -1685.269546
79880    gdb_79881                CC1C2C3OCC3C12C       2.36746    1.712800    1.363150   1.9204   82.05 -0.2349  0.0658  0.3006  1065.9060  0.182727 -387.027603 -387.019273 -387.018328 -387.059885  33.129 -1998.975100 -2012.412578 -2024.266850 -1856.606486
79881    gdb_79882                CC1C2C3OCC3C12O       2.39036    1.736330    1.376330   1.7022   74.49 -0.2388  0.0638  0.3026  1015.9481  0.158808 -422.951191 -422.943017 -422.942072 -422.983417  32.150 -1814.692650 -1826.450286 -1837.118566 -1685.403833
79882    gdb_79883                CC1C2N3CCC3C12O       2.33198    1.715050    1.361570   2.6577   78.55 -0.2056  0.0662  0.2718  1046.6882  0.171044 -403.061837 -403.053506 -403.052561 -403.094192  32.941 -1871.853072 -1884.400742 -1895.662018 -1735.907640
79883    gdb_79884                CC1N2C3COC3C12C       2.43206    1.764110    1.405530   0.3214   78.49 -0.2223  0.0522  0.2745  1030.7533  0.170876 -403.065188 -403.056973 -403.056029 -403.097319  32.488 -1873.955855 -1886.576316 -1897.838220 -1737.869860
79884    gdb_79885                CN1C2C3COC3C12C       2.49436    1.713020    1.421960   1.3925   78.93 -0.2156  0.0585  0.2742  1029.1212  0.170483 -403.060767 -403.052450 -403.051506 -403.093089  32.516 -1871.181637 -1883.738092 -1894.999996 -1735.215497
79885    gdb_79886                CN1C2C3OCC3C12C       2.49888    1.717260    1.405550   1.6677   78.83 -0.2162  0.0576  0.2738  1029.7223  0.170421 -403.060672 -403.052370 -403.051425 -403.092971  32.527 -1871.122024 -1883.687892 -1894.949168 -1735.141451
79886    gdb_79887                OC1C2C3CCC3C12O       2.45197    1.690640    1.404490   1.2588   74.59 -0.2291  0.0635  0.2926  1008.6999  0.158917 -422.955663 -422.947471 -422.946527 -422.987827  32.661 -1817.498870 -1829.245211 -1839.914119 -1688.171147
79887    gdb_79888                OC1C2C3COC3C12O       2.48406    1.756250    1.437480   2.4397   67.58 -0.2306  0.0580  0.2886   959.9795  0.135160 -458.875395 -458.867552 -458.866608 -458.907269  30.824 -1630.796745 -1640.984353 -1650.467269 -1514.401983
79888    gdb_79889                OC1C2C3OCC3C12O       2.53726    1.777510    1.449990   1.4719   66.95 -0.2328  0.0495  0.2823   945.5501  0.135815 -458.883682 -458.876017 -458.875072 -458.915726  30.165 -1635.996912 -1646.296217 -1655.778505 -1519.708826
79889    gdb_79890                OC1C2N3CCC3C12O       2.48944    1.733860    1.428360   2.3779   71.28 -0.2050  0.0516  0.2566   979.9127  0.147367 -438.991231 -438.983188 -438.982244 -439.023372  31.626 -1691.213939 -1702.164598 -1712.240510 -1568.249157
79890    gdb_79891                CC1C2C3CCCC2C13       3.69424    1.313460    1.137010   0.0868   89.63 -0.2781  0.0914  0.3694  1185.1195  0.209224 -351.128847 -351.121148 -351.120203 -351.160508  32.064 -2198.839854 -2214.451023 -2227.491288 -2042.966619
79891    gdb_79892                CC1C2C3CCOC2C13       3.87655    1.347270    1.172380   1.4061   82.22 -0.2348  0.0952  0.3300  1123.7548  0.185271 -387.050029 -387.042613 -387.041668 -387.081455  30.557 -2013.047617 -2027.058638 -2038.912910 -1870.141855
79892    gdb_79893                CC1C2C3COCC2C13       3.93045    1.320560    1.154610   1.4112   82.58 -0.2419  0.0962  0.3381  1132.6374  0.185155 -387.046438 -387.038966 -387.038022 -387.078001  30.428 -2010.794232 -2024.770113 -2036.625013 -1867.974439
79893    gdb_79894                CC1C2C3COCC2N13       3.99704    1.357920    1.183580   2.4417   79.33 -0.2264  0.0861  0.3124  1098.7620  0.173115 -403.073027 -403.065466 -403.064522 -403.104907  29.905 -1878.874898 -1891.905750 -1903.167654 -1742.631399
79894    gdb_79895                CC1C2C3OCCN2C13       3.88654    1.398020    1.202480   0.4328   79.25 -0.2117  0.0882  0.2999  1089.7977  0.173017 -403.076528 -403.069157 -403.068213 -403.107951  30.066 -1881.071807 -1894.221885 -1905.483789 -1744.541536
79895    gdb_79896                CC1C2C3OCOC2C13       4.03694    1.394410    1.216370   1.6773   74.44 -0.2462  0.0926  0.3388  1061.3799  0.161544 -422.975977 -422.968883 -422.967939 -423.007154  28.917 -1830.246088 -1842.681434 -1853.350342 -1700.299014
79896    gdb_79897                CN1C2C3CCOC2C13       3.89040    1.401000    1.205500   0.6156   79.30 -0.2110  0.0859  0.2970  1084.8973  0.172980 -403.074205 -403.066801 -403.065857 -403.105696  30.062 -1879.614103 -1892.743474 -1904.005378 -1743.126503
79897    gdb_79898                CN1C2C3OCOC2C13       4.11518    1.436100    1.246870   1.3450   71.40 -0.2208  0.0841  0.3049  1024.2063  0.149185 -438.998625 -438.991571 -438.990627 -439.029792  28.405 -1695.853740 -1707.425006 -1717.500918 -1572.277765
79898    gdb_79899                OC1C2C3CCCC2C13       3.74759    1.329900    1.148110   1.7415   81.60 -0.2482  0.0744  0.3226  1123.6640  0.185659 -387.055861 -387.048427 -387.047483 -387.087289  30.882 -2016.707249 -2030.706975 -2042.561875 -1873.802742
79899    gdb_79900                OC1C2C3CCCN2C13       3.79637    1.385640    1.187990   1.1046   78.66 -0.2091  0.0759  0.2849  1083.3318  0.173600 -403.082642 -403.075357 -403.074413 -403.113893  30.224 -1884.908397 -1898.112441 -1909.374345 -1748.270194
79900    gdb_79901                OC1C2C3CCOC2C13       3.93606    1.363330    1.183400   1.9382   74.25 -0.2365  0.0664  0.3029  1063.6033  0.161652 -422.974834 -422.967669 -422.966725 -423.006046  29.419 -1829.528845 -1841.919638 -1852.588546 -1699.603734
79901    gdb_79902                OC1C2C3COCC2C13       3.96950    1.353540    1.179130   2.2932   74.98 -0.2432  0.0781  0.3214  1065.4504  0.161735 -422.973935 -422.966806 -422.965862 -423.005153  29.096 -1828.964714 -1841.378097 -1852.047005 -1699.043368
79902    gdb_79903                OC1C2C3OCCN2C13       3.92437    1.435830    1.229370   1.1143   71.49 -0.2143  0.0672  0.2815  1023.3482  0.149610 -439.002451 -438.995437 -438.994493 -439.033496  28.719 -1698.254590 -1709.850956 -1719.926868 -1574.602059
79903    gdb_79904                OC1C2C3OCOC2C13       4.07780    1.430760    1.243380   1.7404   66.86 -0.2468  0.0705  0.3173   995.6010  0.138065 -458.901498 -458.894757 -458.893812 -458.932316  27.594 -1647.176612 -1658.055736 -1667.538024 -1530.119201
79904    gdb_79905              CC1=CC2C(O)C2C1=O       2.55197    1.519290    1.296890   3.3288   75.36 -0.2395 -0.0547  0.1848  1048.4490  0.135490 -421.845115 -421.836863 -421.835918 -421.877944  31.247 -1748.471625 -1758.403210 -1767.885498 -1632.932158
79905    gdb_79906            CC1C2C=C(C)C(=O)C12       2.48862    1.485750    1.284470   3.2386   82.31 -0.2334 -0.0453  0.1881  1101.2004  0.159093 -385.922663 -385.914027 -385.913083 -385.955839  32.619 -1933.466926 -1944.935280 -1955.604188 -1805.030266
79906    gdb_79907            CC1C2C=C(C)C(=O)N12       2.59677    1.566150    1.324680   4.0463   78.58 -0.2424 -0.0440  0.1984  1053.1800  0.147391 -401.972446 -401.963994 -401.963050 -402.005431  31.607 -1816.102035 -1826.796671 -1836.872583 -1693.922895
79907    gdb_79908            CC1C2N=C(N)C(=O)C12       2.54320    1.571590    1.340110   0.7528   75.13 -0.2267 -0.0546  0.1722  1026.7048  0.136903 -418.034816 -418.026635 -418.025691 -418.067223  31.537 -1706.635600 -1716.611110 -1726.094026 -1590.471134
79908    gdb_79909            CN1C2C=C(C)C(=O)C12       2.56723    1.534770    1.301250   2.8839   78.35 -0.2297 -0.0606  0.1691  1063.2826  0.147056 -401.948685 -401.940143 -401.939199 -401.981787  31.840 -1801.191793 -1811.829954 -1821.905866 -1679.086072
79909    gdb_79910              NC1=NC2C(O)C2C1=O       2.63865    1.611730    1.344520   1.9407   68.44 -0.2382 -0.0607  0.1775   974.8926  0.113222 -453.958503 -453.950665 -453.949721 -453.990599  30.196 -1522.415273 -1530.828286 -1539.125210 -1419.170589
79910    gdb_79911               CC1=CC2C(O)C2C1O       2.44048    1.624930    1.362430   2.2999   76.01 -0.2318  0.0029  0.2348  1038.0977  0.159583 -423.019967 -423.011586 -423.010642 -423.052394  33.081 -1857.850209 -1869.477950 -1880.146858 -1728.687521
79911    gdb_79912               CC1C2C(O)C2C=C1C       2.33267    1.567980    1.310520   1.7354   83.68 -0.2170  0.0142  0.2312  1105.2558  0.182549 -387.091863 -387.083035 -387.082091 -387.124637  34.892 -2039.298828 -2052.423807 -2064.278707 -1897.238949
79912    gdb_79913             CC1C2C=C(C)C(C)C12       2.27651    1.498690    1.268780   0.2658   91.23 -0.2135  0.0270  0.2405  1173.1979  0.206017 -351.165884 -351.156659 -351.155715 -351.199048  36.329 -2222.080905 -2236.734495 -2249.775387 -2067.150815
79913    gdb_79914             CC1C2C=C(C)C(O)C12       2.36182    1.537920    1.307840   1.3823   84.20 -0.2198  0.0176  0.2374  1113.2297  0.182085 -387.090112 -387.080912 -387.079968 -387.123454  35.323 -2038.200060 -2051.091605 -2062.946505 -1896.496605
79914    gdb_79915             CN1C2C=C(C)C(O)C12       2.42002    1.591370    1.328360   2.6631   80.53 -0.2168  0.0052  0.2220  1075.0659  0.170214 -403.120954 -403.111902 -403.110957 -403.154138  34.451 -1908.949521 -1921.044757 -1932.306034 -1773.524294
79915    gdb_79916              CC1=CC2C(O)C1C2=O       2.57288    1.498890    1.271640   3.3640   75.01 -0.2380  0.0068  0.2448  1061.2259  0.135037 -421.817604 -421.809474 -421.808530 -421.850025  31.262 -1731.208225 -1741.216366 -1750.699282 -1615.412734
79916    gdb_79917              CC1C2C=C(C)C1C2=O       2.00696    1.843330    1.250210   2.6803   81.90 -0.2331  0.0080  0.2411  1092.9531  0.158731 -385.891174 -385.882786 -385.881842 -385.923827  32.463 -1913.707295 -1925.331271 -1936.000179 -1784.942448
79917    gdb_79918              CN1C2C=C(C)C1C2=O       2.66824    1.481400    1.277710   1.8150   79.40 -0.2339  0.0075  0.2414  1083.5457  0.146557 -401.920710 -401.912291 -401.911347 -401.953530  31.928 -1783.637229 -1794.352573 -1804.428485 -1661.354550
79918    gdb_79919       NC1=[NH+]C2C(O)[C-]1C2=O       2.66256    1.582800    1.344090   6.6293   71.95 -0.1732 -0.0185  0.1547   977.2548  0.111750 -453.862009 -453.853962 -453.853018 -453.894191  31.211 -1461.864419 -1470.146283 -1478.443207 -1358.673702
79919    gdb_79920               CC1=CC2C(O)C1C2O       2.97405    1.316530    1.218380   2.4628   77.50 -0.2225  0.0217  0.2443  1117.9391  0.159570 -422.997220 -422.989116 -422.988172 -423.029270  32.710 -1843.576261 -1855.377823 -1866.046731 -1714.177003
79920    gdb_79921               CC1C2C=C(C)C1C2C       2.23239    1.515550    1.181980   0.2862   91.72 -0.2111  0.0255  0.2365  1214.4790  0.205653 -351.137211 -351.128094 -351.127150 -351.170265  36.114 -2204.088339 -2218.809701 -2231.850593 -2049.089224
79921    gdb_79922               CC1C2C=C(C)C1C2O       2.24234    1.551010    1.204650   1.1434   84.46 -0.2147  0.0233  0.2381  1154.7284  0.182197 -387.066107 -387.057296 -387.056352 -387.098865  34.826 -2023.136707 -2036.272353 -2048.127253 -1881.066787
79922    gdb_79923               CN1C2C=C(C)C1C2O       2.82469    1.354280    1.220890   1.9144   81.79 -0.1923  0.0222  0.2145  1143.5150  0.169660 -403.085611 -403.076737 -403.075792 -403.118482  34.461 -1886.771471 -1898.978403 -1910.239680 -1751.149833
79923    gdb_79924               CC12OC(N)=NC1C2N       2.49966    1.615380    1.321590   2.6693   72.12 -0.2186  0.0481  0.2668  1042.7612  0.148855 -435.268930 -435.260304 -435.259360 -435.301579  33.319 -1704.597451 -1715.181645 -1725.257557 -1581.591254
79924    gdb_79925               CC12OC(N)=NC1C2O       2.52651    1.636170    1.318810   2.2340   68.91 -0.2187  0.0466  0.2653  1024.1799  0.136003 -455.147468 -455.139038 -455.138094 -455.179900  32.523 -1640.649891 -1650.468524 -1659.951440 -1524.245089
79925    gdb_79926             CC1=CC2C(O)C2(C)C1       2.47532    1.415050    1.187460   1.6933   84.52 -0.2179  0.0160  0.2339  1176.1277  0.181698 -387.097583 -387.088477 -387.087532 -387.130644  35.559 -2042.888180 -2055.838711 -2067.692983 -1901.008395
79926    gdb_79927             CC1=CC2C(O)C2(O)C1       2.52157    1.416400    1.192320   3.0089   77.24 -0.2216  0.0112  0.2328  1129.3528  0.158014 -423.019938 -423.011155 -423.010211 -423.052686  34.418 -1857.832011 -1869.207494 -1879.876402 -1728.870754
79927    gdb_79928             CC1=NC2C(O)C2(C)O1       2.51325    1.598930    1.303980   0.8359   72.42 -0.2332  0.0193  0.2525  1061.3644  0.146036 -439.092177 -439.083137 -439.082193 -439.125768  33.171 -1754.558462 -1764.883495 -1774.959407 -1632.503569
79928    gdb_79929               CC1C2C=C(C)CC12C       2.37488    1.393960    1.160760   0.2764   92.04 -0.2129  0.0282  0.2411  1235.1788  0.205201 -351.172860 -351.163396 -351.162452 -351.206281  36.901 -2226.458408 -2240.962023 -2254.002915 -2071.689588
79929    gdb_79930               CC1C2C=C(C)CC12O       2.41456    1.397670    1.164350   1.4704   84.69 -0.2162  0.0244  0.2406  1189.3272  0.181416 -387.095869 -387.086636 -387.085692 -387.129102  35.878 -2041.812630 -2054.683467 -2066.538367 -1900.040776
79930    gdb_79931               CC1C2N=C(C)OC12C       2.40441    1.562340    1.270270   1.4039   79.71 -0.2305  0.0259  0.2564  1120.8948  0.169886 -403.170056 -403.160874 -403.159930 -403.203561  34.351 -1939.761468 -1951.775128 -1963.037032 -1804.537671
79931    gdb_79932               CC1C2N=C(N)OC12C       2.41952    1.593360    1.292430   1.6435   76.25 -0.2127  0.0553  0.2679  1082.1763  0.159495 -419.225259 -419.216410 -419.215466 -419.258273  33.878 -1825.797676 -1837.131116 -1847.800024 -1696.643146
79932    gdb_79933               CC1C2C=C3CCC3C12       2.79663    1.549000    1.430750   0.4407   88.15 -0.2152  0.0192  0.2344  1045.8495  0.184801 -349.923096 -349.915473 -349.914529 -349.954706  31.468 -2070.071870 -2083.953624 -2095.808524 -1927.537593
79933    gdb_79934               CC1C2C=C3COC3C12       2.82189    1.645830    1.503880   1.3646   80.51 -0.2291 -0.0001  0.2289   979.3593  0.160709 -385.837132 -385.829603 -385.828659 -385.868899  29.925 -1879.795453 -1891.958460 -1902.627368 -1750.474634
79934    gdb_79935               CC1C2N=C3OCC3C12       2.90930    1.621600    1.535860   3.4229   75.15 -0.2349  0.0092  0.2441   957.3223  0.149544 -401.904270 -401.897053 -401.896109 -401.935674  28.854 -1773.320981 -1784.790591 -1794.866503 -1650.149750
79935    gdb_79936               CN1C2C=C3COC3C12       2.94360    1.673860    1.537870   1.6010   77.10 -0.2262 -0.0114  0.2148   944.3031  0.148780 -401.867489 -401.860119 -401.859175 -401.899078  29.042 -1750.240573 -1761.614173 -1771.690085 -1627.185430
79936    gdb_79937               OC1C2C=C3CCC3C12       2.88997    1.614160    1.496580   1.3188   80.59 -0.2184  0.0053  0.2238   977.5684  0.161128 -385.848796 -385.841479 -385.840535 -385.880101  30.202 -1887.114718 -1899.410757 -1910.079665 -1757.503989
79937    gdb_79938               OC1C2C=C3COC3C12       2.90150    1.788610    1.602960   1.8364   72.91 -0.2289 -0.0093  0.2196   897.8900  0.137890 -421.764391 -421.757597 -421.756653 -421.795260  27.933 -1697.816588 -1708.663081 -1718.145997 -1581.047204
79938    gdb_79939               OC1C2N=C3NCC3C12       2.97572    1.700110    1.622030   1.3513   71.89 -0.2246  0.0079  0.2325   903.3390  0.138653 -417.956934 -417.949921 -417.948977 -417.988055  28.363 -1657.763944 -1668.472385 -1677.955301 -1540.792501
79939    gdb_79940               OC1C2N=C3OCC3C12       3.01437    1.714510    1.637290   2.7043   67.65 -0.2419 -0.0019  0.2400   882.9727  0.125940 -437.831235 -437.824342 -437.823398 -437.862323  27.480 -1591.157629 -1601.052818 -1609.942738 -1480.903042
79940    gdb_79941              CC12C(O)C1C=CC2=O       2.08208    1.841370    1.474580   3.3333   74.50 -0.2405 -0.0607  0.1798   986.1299  0.135455 -421.842070 -421.833892 -421.832948 -421.874438  31.418 -1746.560860 -1756.538881 -1766.021797 -1630.732111
79941    gdb_79942              CC1C2C=CC(=O)C12C       2.02154    1.795840    1.474470   3.3977   81.43 -0.2350 -0.0507  0.1843  1035.3560  0.158987 -385.919361 -385.910796 -385.909852 -385.952105  32.800 -1931.394891 -1942.907799 -1953.576707 -1802.687147
79942    gdb_79943              CC1C2C=CC(=O)C12O       2.13394    1.792280    1.459380   2.9412   74.48 -0.2454 -0.0632  0.1821   992.9048  0.135388 -421.840940 -421.832779 -421.831835 -421.873247  31.499 -1745.851775 -1755.840463 -1765.323379 -1629.984748
79943    gdb_79944              CC1N2C=CC(=O)C12C       2.15773    1.784690    1.473230   2.9723   78.47 -0.2361 -0.0504  0.1857  1009.8537  0.147215 -401.962299 -401.953896 -401.952952 -401.994895  31.944 -1809.734701 -1820.460085 -1830.535997 -1687.311460
79944    gdb_79945              CN1C2C=CC(=O)C12C       2.06846    1.885130    1.497540   2.8278   77.80 -0.2298 -0.0651  0.1648   998.1093  0.146873 -401.947764 -401.939298 -401.938354 -401.980402  32.118 -1800.613858 -1811.299708 -1821.375620 -1678.216972
79945    gdb_79946              OC1C2C=CC(=O)C12O       2.16389    1.859920    1.502400   3.9588   67.57 -0.2486 -0.0623  0.1862   937.0308  0.111739 -457.762262 -457.754435 -457.753491 -457.794247  30.172 -1560.147389 -1568.567932 -1576.864856 -1457.193242
79946    gdb_79947              CC1C2C(N=CN12)C#C       3.65489    1.230460    1.149400   2.2759   78.58 -0.2440 -0.0073  0.2366  1118.4584  0.135873 -380.813725 -380.805660 -380.804715 -380.846225  30.891 -1704.574860 -1714.623789 -1724.106078 -1588.724776
79947    gdb_79948              CC1C2C(N=CN12)C#N       3.65204    1.236420    1.153730   5.2325   73.18 -0.2622 -0.0271  0.2351  1091.1605  0.125546 -396.919814 -396.912112 -396.911167 -396.952126  28.829 -1622.542491 -1631.930026 -1640.819318 -1512.951809
79948    gdb_79949              CC1C2C=CC(C#C)C12       2.56383    1.562250    1.267210   0.7145   85.33 -0.2291  0.0128  0.2420  1071.2173  0.159150 -348.715412 -348.707076 -348.706132 -348.747960  32.870 -1940.090911 -1951.748145 -1962.417053 -1811.516199
79949    gdb_79950              CC1C2C=CC(C#C)N12       2.64592    1.628040    1.315460   1.5472   81.96 -0.2208  0.0042  0.2249  1026.9190  0.147167 -364.750428 -364.742286 -364.741341 -364.782675  32.064 -1813.459594 -1824.349386 -1834.424670 -1691.073377
79950    gdb_79951              CC1C2C=CC(C#N)C12       2.56570    1.591870    1.286280   4.0835   80.01 -0.2485 -0.0049  0.2436  1038.9534  0.148985 -364.824702 -364.816751 -364.815807 -364.857052  30.715 -1860.067198 -1871.076843 -1881.152755 -1737.745613
79951    gdb_79952              CC1C2C=CC(C#N)N12       2.64870    1.660520    1.335960   4.0333   76.66 -0.2393 -0.0142  0.2252   995.1807  0.136916 -380.858178 -380.850406 -380.849462 -380.890232  29.971 -1732.469518 -1742.702307 -1752.185223 -1616.339565
79952    gdb_79953              CN1C2C=CC(C#N)C12       2.72173    1.595070    1.305510   3.8216   76.77 -0.2413 -0.0177  0.2235  1007.1064  0.136975 -380.855320 -380.847508 -380.846564 -380.887526  29.877 -1730.676097 -1740.883786 -1750.366702 -1614.641525
79953    gdb_79954              OC1C2C=CC(C#C)C12       2.68056    1.594060    1.305480   1.6726   78.22 -0.2256  0.0018  0.2274  1013.8114  0.135351 -384.639079 -384.630896 -384.629952 -384.671749  31.679 -1755.858033 -1765.833544 -1775.316460 -1640.474816
79954    gdb_79955              OC1C2C=CC(C#N)C12       2.71029    1.599500    1.317950   4.9622   72.96 -0.2449 -0.0176  0.2272   987.3554  0.125290 -400.746877 -400.739251 -400.738306 -400.778970  29.390 -1674.898077 -1684.333930 -1693.223222 -1565.530161
79955    gdb_79956             CC1(C)C=CC2C(O)C12       2.51651    1.580640    1.367930   1.5394   82.88 -0.2233  0.0090  0.2323  1067.8015  0.182339 -387.086771 -387.078116 -387.077172 -387.119106  35.062 -2036.103553 -2049.337090 -2061.191990 -1893.768196
79956    gdb_79957             CC1(O)C=CC2C(O)C12       2.55006    1.601820    1.385350   1.5487   76.00 -0.2341  0.0002  0.2343  1020.0651  0.158521 -423.013444 -423.004990 -423.004045 -423.045667  33.964 -1853.756967 -1865.338901 -1876.007181 -1724.466268
79957    gdb_79958             CC1C2C=CC(C)(C)C12       2.46169    1.525360    1.321570   0.1624   90.48 -0.2233  0.0222  0.2455  1134.2035  0.205740 -351.160866 -351.151784 -351.150840 -351.193622  36.555 -2218.932065 -2233.675389 -2246.716281 -2063.745952
79958    gdb_79959             CC1C2C=CC(C)(O)C12       2.49808    1.583300    1.363220   1.2160   83.47 -0.2279  0.0131  0.2410  1077.3098  0.181815 -387.088386 -387.079440 -387.078496 -387.121127  35.538 -2037.116980 -2050.167912 -2062.022812 -1895.036392
79959    gdb_79960             CN1C2C=CC(C)(C)C12       2.51337    1.578490    1.364800   1.2122   86.96 -0.2191  0.0097  0.2289  1091.6044  0.193812 -367.192561 -367.183614 -367.182670 -367.225195  35.682 -2090.216791 -2104.155649 -2116.603545 -1941.331496
79960    gdb_79961             CN1C2C=CC(C)(O)C12       2.56049    1.630580    1.404300   2.3964   79.95 -0.2193  0.0006  0.2200  1037.2613  0.169876 -403.119257 -403.110436 -403.109492 -403.151870  34.693 -1907.884639 -1920.124829 -1931.386733 -1772.101104
79961    gdb_79962               CC12C(O)C1C=CC2O       1.92271    1.831630    1.640410   2.4115   75.13 -0.2361 -0.0042  0.2319   994.8095  0.159257 -423.016407 -423.007998 -423.007054 -423.048653  33.410 -1855.616277 -1867.226448 -1877.895356 -1726.340010
79962    gdb_79963               CC1C2C=CC(C)C12C       1.79815    1.732160    1.529570   0.2003   90.40 -0.2203  0.0219  0.2421  1117.8136  0.205736 -351.163170 -351.153941 -351.152997 -351.196122  36.588 -2220.377846 -2235.028926 -2248.069818 -2065.314724
79963    gdb_79964               CC1C2C=CC(C)C12O       1.83008    1.731910    1.549370   1.3401   83.09 -0.2227  0.0182  0.2409  1073.3724  0.181920 -387.086876 -387.077856 -387.076912 -387.119669  35.575 -2036.169441 -2049.173938 -2061.028838 -1894.121484
79964    gdb_79965               CC1C2C=CC(O)C12C       1.80652    1.778790    1.572510   1.6864   82.91 -0.2276  0.0063  0.2339  1064.8136  0.182417 -387.088049 -387.079098 -387.078154 -387.120810  35.289 -2036.905509 -2049.953304 -2061.808204 -1894.837472
79965    gdb_79966               CC1C2C=CC(O)C12O       1.83953    1.776300    1.594030   1.7833   75.56 -0.2291  0.0011  0.2303  1020.3598  0.158681 -423.011247 -423.002561 -423.001616 -423.043789  34.184 -1852.378330 -1863.814682 -1874.482962 -1723.287806
79966    gdb_79967               CC1C=CC2C(O)C12C       1.83932    1.821810    1.563210   1.5327   82.89 -0.2205  0.0088  0.2292  1056.3284  0.182145 -387.089545 -387.080659 -387.079715 -387.122199  35.219 -2037.844263 -2050.932845 -2062.787745 -1895.709082
79967    gdb_79968               CC1C=CC2C(O)C12O       1.86478    1.823980    1.584570   0.9493   75.57 -0.2217  0.0051  0.2268  1012.1966  0.158428 -423.012161 -423.003525 -423.002581 -423.044589  34.159 -1852.951873 -1864.419600 -1875.088508 -1723.789813
79968    gdb_79969               CN1C2C=CC(O)C12C       1.88958    1.862080    1.609230   2.2643   80.01 -0.2188 -0.0008  0.2181  1021.9735  0.169868 -403.119916 -403.110854 -403.109910 -403.152876  34.815 -1908.298167 -1920.387128 -1931.649032 -1772.732378
79969    gdb_79970               OC1C2C=CC(O)C12O       1.92605    1.853820    1.669550   1.7670   67.76 -0.2342 -0.0084  0.2258   949.8245  0.135552 -458.938305 -458.930135 -458.929191 -458.970359  32.326 -1670.273336 -1680.255749 -1689.738665 -1553.991526
79970    gdb_79971              CC1C2C(C=O)N=CN12       2.59403    1.663540    1.390980   2.9675   72.27 -0.2395 -0.0306  0.2090   981.0936  0.136114 -417.990434 -417.982496 -417.981552 -418.023007  29.556 -1678.785495 -1688.913491 -1698.396407 -1562.725196
79971    gdb_79972              CC1C2C=CC(C=O)C12       2.67199    1.357490    1.148590   3.0574   81.33 -0.2374 -0.0232  0.2142  1136.7083  0.159409 -385.893554 -385.885268 -385.884324 -385.926765  31.606 -1915.200766 -1926.888749 -1937.557657 -1786.786069
79972    gdb_79973              CC1C2C=CC(C=O)N12       2.53852    1.736180    1.350840   2.8974   76.91 -0.2210 -0.0276  0.1934   999.0766  0.147120 -401.929157 -401.921152 -401.920208 -401.961485  30.757 -1788.937798 -1799.912930 -1809.988842 -1666.346384
79973    gdb_79974              CC1C2C=CN(C=O)C12       3.01385    1.320050    1.171850   3.6382   80.46 -0.2114 -0.0101  0.2013  1113.8970  0.148593 -401.970951 -401.962942 -401.961998 -402.003606  30.547 -1815.163909 -1826.136531 -1836.212443 -1692.777691
79974    gdb_79975              CC1C2N=CN(C=O)C12       3.07990    1.336030    1.193620   3.4887   75.40 -0.2400 -0.0300  0.2100  1084.4685  0.137026 -418.028732 -418.020817 -418.019873 -418.061435  29.448 -1702.817835 -1712.960263 -1722.443179 -1586.839112
79975    gdb_79976              CN1C2C=CC(C=O)C12       2.67270    1.547460    1.322190   1.9265   76.58 -0.2317 -0.0252  0.2065  1025.1411  0.147196 -401.926104 -401.917970 -401.917026 -401.958918  30.697 -1787.022013 -1797.916196 -1807.992108 -1664.735569
79976    gdb_79977              OC1C2C=CC(C=O)C12       2.68660    1.596580    1.357810   3.2375   72.54 -0.2338 -0.0171  0.2167   989.0556  0.135486 -421.820318 -421.812378 -421.811434 -421.853095  30.166 -1732.911284 -1743.038652 -1752.521568 -1617.339187
79977    gdb_79978              OC1C2C=CN(C=O)C12       3.15446    1.338920    1.202290   3.4255   73.22 -0.2158 -0.0203  0.1955  1054.9006  0.124882 -437.892820 -437.885139 -437.884195 -437.925152  29.261 -1629.802770 -1639.203483 -1648.093403 -1520.328805
79978    gdb_79979              OC1C2N=CN(C=N)C12       3.21503    1.367300    1.236280   2.7740   73.46 -0.2219 -0.0221  0.1998  1043.1556  0.125693 -434.051286 -434.043436 -434.042492 -434.083949  29.198 -1568.366502 -1577.660537 -1586.550457 -1458.740052
79979    gdb_79980              OC1C2N=CN(C=O)C12       3.21729    1.372300    1.235260   3.3145   68.24 -0.2429 -0.0330  0.2099  1020.7785  0.113245 -453.950659 -453.942912 -453.941967 -453.983379  28.215 -1517.493092 -1525.963209 -1534.259505 -1414.639974
79980    gdb_79981              CC12C=CC(C1O)C2=O       2.27100    1.784500    1.473970   2.1525   73.28 -0.2450 -0.0081  0.2369   972.4650  0.135083 -421.816278 -421.808213 -421.807269 -421.848506  31.336 -1730.376148 -1740.425077 -1749.907993 -1614.459548
79981    gdb_79982              CC1C2C=CC1(C)C2=O       2.24079    1.744660    1.453050   2.4971   80.50 -0.2400  0.0040  0.2440  1024.3063  0.158366 -385.888772 -385.880302 -385.879357 -385.921294  32.906 -1912.200018 -1923.772539 -1934.440820 -1783.352968
79982    gdb_79983              CC1C2C=CC1(O)C2=O       2.29591    1.752260    1.472870   2.2474   73.33 -0.2315 -0.0017  0.2298   979.2639  0.134531 -421.811720 -421.803415 -421.802471 -421.844202  31.867 -1727.515962 -1737.414289 -1746.897205 -1611.758749
79983    gdb_79984              CN1C2C=CC1(C)C2=O       2.03118    1.853860    1.745610   1.6613   77.49 -0.2351  0.0020  0.2371   961.1670  0.146196 -401.919936 -401.911491 -401.910547 -401.952536  32.358 -1783.151537 -1793.850566 -1803.926478 -1660.730806
79984    gdb_79985               CC12C=CC(C1O)C2O       2.13574    1.701870    1.552720   2.5048   75.78 -0.2353  0.0044  0.2397  1003.8787  0.158729 -422.994878 -422.986494 -422.985550 -423.027039  33.612 -1842.106635 -1853.732495 -1864.401403 -1712.777030
79985    gdb_79986               CC1C2C=CC1(C)C2C       2.06709    1.621960    1.485550   0.2924   90.10 -0.2198  0.0179  0.2377  1114.9252  0.205193 -351.134290 -351.125157 -351.124213 -351.167094  36.620 -2202.255386 -2216.966707 -2230.007599 -2047.099393
79986    gdb_79987               CC1C2C=CC1(C)C2O       2.08660    1.664190    1.534850   1.2199   83.14 -0.2233  0.0165  0.2397  1056.8125  0.181786 -387.064162 -387.055314 -387.054370 -387.096698  35.309 -2021.916202 -2035.028630 -2046.883530 -1879.706975
79987    gdb_79988               CC1C2C=CC1(O)C2C       2.11519    1.637470    1.513630   1.2124   82.81 -0.2250  0.0119  0.2369  1067.1849  0.181667 -387.060596 -387.051728 -387.050784 -387.093192  35.434 -2019.678505 -2032.778382 -2044.633282 -1877.506928
79988    gdb_79989               CC1C2C=CC1(O)C2O       2.14593    1.671430    1.567780   2.2624   75.61 -0.2259  0.0132  0.2391  1008.8741  0.158442 -422.991753 -422.983278 -422.982334 -423.023962  33.938 -1840.145670 -1851.714426 -1862.383334 -1710.846185
79989    gdb_79990               CN1C2C=CC1(C)C2O       2.12564    1.758880    1.653960   2.0247   79.98 -0.1918  0.0164  0.2082  1000.1732  0.169295 -403.085205 -403.076349 -403.075405 -403.117759  34.934 -1886.516702 -1898.734930 -1909.996834 -1750.696144
79990    gdb_79991               OC1C2C=CC1(O)C2O       2.18913    1.702230    1.587580   2.9007   68.26 -0.2332  0.0012  0.2345   957.7424  0.135330 -458.921015 -458.912995 -458.912050 -458.952824  32.299 -1659.423705 -1669.500245 -1678.982533 -1542.988155
79991    gdb_79992              CC12C=CC(C=C1)C2O       2.22860    2.038900    1.626000   1.4197   78.96 -0.2311 -0.0095  0.2216   943.3010  0.160287 -385.885030 -385.877531 -385.876587 -385.916195  31.606 -1909.851879 -1922.033712 -1932.702620 -1780.153299
79992    gdb_79993              CC1C2C=CC1(C)C=C2       2.16417    2.011770    1.586240   0.0678   85.71 -0.2174 -0.0019  0.2156   995.5984  0.183246 -349.951952 -349.943984 -349.943040 -349.983471  33.391 -2088.179270 -2101.844533 -2113.699433 -1945.587889
79993    gdb_79994              CC1C2C=CC1(O)C=C2       2.21282    2.037710    1.617970   1.2954   78.27 -0.2232 -0.0055  0.2177   946.6910  0.159345 -385.876235 -385.868376 -385.867432 -385.907792  32.421 -1904.332938 -1916.288867 -1926.957775 -1774.880341
79994    gdb_79995              OC1C2C=CC1(O)C=C2       2.28147    2.070130    1.659920   2.0390   71.44 -0.2259 -0.0040  0.2218   895.0997  0.136214 -421.805348 -421.797916 -421.796972 -421.836450  30.882 -1723.517474 -1733.963617 -1743.446533 -1606.894299
79995    gdb_79996               CC1C2C=CC11CCC21       2.67112    1.734470    1.523940   0.2954   86.91 -0.2147  0.0115  0.2261  1003.7741  0.184193 -349.877989 -349.870638 -349.869693 -349.909030  31.507 -2041.766821 -2055.819258 -2067.673530 -1898.875492
79996    gdb_79997               CC1C2C=CC11CCN21       2.72006    1.773860    1.555060   1.2858   83.28 -0.2085  0.0068  0.2153   976.4275  0.172054 -365.914187 -365.906920 -365.905975 -365.945181  30.895 -1915.877221 -1929.093188 -1940.354464 -1779.333772
79997    gdb_79998               CC1C2C=CC11COC21       2.74245    1.784900    1.544180   1.6480   79.27 -0.2266 -0.0003  0.2263   955.2647  0.160298 -385.795305 -385.788213 -385.787269 -385.826210  29.791 -1853.548634 -1865.985863 -1876.654771 -1723.686902
79998    gdb_79999               CC1C2C=CC11OCC21       2.73610    1.781600    1.553660   1.5164   78.98 -0.2223 -0.0004  0.2219   956.0399  0.160180 -385.789333 -385.782234 -385.781290 -385.820225  29.981 -1849.801151 -1862.233986 -1872.902894 -1719.931260
79999    gdb_80000               CN1C2C=CC11CCC21       2.59578    1.976290    1.578150   1.0906   83.50 -0.1950  0.0108  0.2057   948.4743  0.171599 -365.897329 -365.889976 -365.889032 -365.928421  31.118 -1905.298674 -1918.460675 -1929.722579 -1768.816722
80000    gdb_80001               CN1C2C=CC11COC21       2.74465    2.023270    1.622110   1.1409   76.03 -0.2043 -0.0019  0.2024   895.1879  0.147824 -401.817650 -401.810664 -401.809719 -401.848384  29.315 -1718.966152 -1730.580716 -1740.656000 -1595.374489
80001    gdb_80002               OC1C2C=CC11CCC21       2.77413    1.744640    1.557130   1.5377   79.54 -0.2280 -0.0010  0.2270   950.8469  0.161181 -385.809456 -385.802594 -385.801649 -385.840069  29.782 -1862.428514 -1875.010070 -1885.678350 -1732.383549
80002    gdb_80003               OC1C2C=CC11CCN21       2.82105    1.785810    1.588790   0.6265   75.91 -0.2159 -0.0060  0.2099   923.6002  0.149128 -401.846127 -401.839370 -401.838426 -401.876661  29.126 -1736.835725 -1748.593989 -1758.669901 -1613.118561
80003    gdb_80004               OC1C2C=CC11COC21       2.84746    1.798020    1.578520   2.4692   72.03 -0.2382 -0.0125  0.2256   902.2796  0.137279 -421.725458 -421.718856 -421.717912 -421.755935  28.067 -1673.385780 -1684.352755 -1693.835671 -1556.370412
80004    gdb_80005               OC1C2C=CC11OCC21       2.84483    1.787440    1.585220   2.3088   71.58 -0.2273 -0.0129  0.2145   904.4296  0.137117 -421.718734 -421.712125 -421.711181 -421.749180  28.296 -1669.166410 -1680.128992 -1689.611908 -1552.131589
80005    gdb_80006                CC1=CC2C=CC1C2O       2.27515    1.853360    1.451360   1.6681   80.06 -0.2249 -0.0026  0.2224  1002.3547  0.160775 -385.888503 -385.881003 -385.880059 -385.919915  31.128 -1912.031218 -1924.212423 -1934.881331 -1782.487633
80006    gdb_80007              CC1C2C=CC1C(C)=C2       2.90872    1.438490    1.374380   0.2820   87.18 -0.2107  0.0040  0.2147  1093.2719  0.183665 -349.956278 -349.948249 -349.947305 -349.988152  32.921 -2090.893873 -2104.520859 -2116.375759 -1948.525259
80007    gdb_80008               CC1C2C=CC1C1CC21       2.79153    1.750670    1.558710   0.2210   84.89 -0.2305  0.0174  0.2479   982.3309  0.185865 -349.940666 -349.933621 -349.932676 -349.971421  30.595 -2081.097203 -2095.341657 -2107.195930 -1938.026406
80008    gdb_80009               CC1C2C=CC1C1OC21       2.79548    1.805920    1.597380   1.7772   76.85 -0.2328  0.0033  0.2361   934.2338  0.161618 -385.867866 -385.861053 -385.860109 -385.898499  29.070 -1899.081315 -1911.693618 -1922.362526 -1769.048900
80009    gdb_80010               CN1C2C=CC1C1CC21       2.46196    2.098610    1.654770   0.7398   81.55 -0.1948  0.0200  0.2149   926.7939  0.173053 -365.964068 -365.956726 -365.955782 -365.995942  30.330 -1947.177997 -1960.346901 -1971.608805 -1811.186757
80010    gdb_80011               CN1C2C=CC1C1NC21       2.50800    2.121030    1.683750   1.9196   78.20 -0.1895  0.0146  0.2041   901.3882  0.161658 -382.008673 -382.001622 -382.000678 -382.039700  29.512 -1826.563865 -1839.026194 -1849.695102 -1696.418498
80011    gdb_80012               CN1C2C=CC1C1OC21       2.57177    2.118960    1.708720   1.5681   73.87 -0.2009  0.0037  0.2047   878.6510  0.149042 -401.893666 -401.886765 -401.885821 -401.924540  28.674 -1766.666876 -1778.334778 -1788.410690 -1643.163064
80012    gdb_80013               OC1C2C=CC1C1CC21       2.87775    1.771300    1.591100   1.8444   77.44 -0.2454  0.0047  0.2501   928.6870  0.162708 -385.868595 -385.862004 -385.861059 -385.898935  29.027 -1899.538769 -1912.290379 -1922.958660 -1769.322494
80013    gdb_80014               OC1C2C=CC1C1NC21       2.88136    1.808620    1.617700   3.1844   73.76 -0.2344  0.0008  0.2352   901.6393  0.151257 -401.910920 -401.904482 -401.903538 -401.941170  28.199 -1777.493916 -1789.452355 -1799.528267 -1653.598539
80014    gdb_80015               OC1C2C=CC1C1OC21       2.88183    1.827830    1.631820   3.0190   69.55 -0.2445 -0.0090  0.2355   881.0973  0.138488 -421.794657 -421.788310 -421.787366 -421.824880  27.452 -1716.808776 -1727.935765 -1737.418681 -1599.634020
80015    gdb_80016               OC1C2C=CC1N1CC21       2.94545    1.810190    1.621770   1.1449   74.01 -0.2215 -0.0044  0.2171   899.9230  0.150738 -401.902997 -401.896495 -401.895551 -401.933281  28.295 -1772.522162 -1784.440441 -1794.516353 -1648.648121
80016    gdb_80017               CC1(C)C2C=CC1C2O       2.21122    1.948330    1.316270   1.4127   82.78 -0.2283  0.0145  0.2428  1048.5452  0.182090 -387.049026 -387.040369 -387.039425 -387.081541  35.002 -2012.418225 -2025.650508 -2037.505408 -1870.195821
80017    gdb_80018               CC1(O)C2C=CC1C2O       2.27763    2.015040    1.362830   2.6911   75.94 -0.2291  0.0132  0.2422   990.3747  0.159189 -422.992710 -422.984821 -422.983877 -423.024197  32.998 -1840.746196 -1852.682672 -1863.351580 -1710.993650
80018    gdb_80019               CC1C2C=CC1C2(C)C       2.69037    1.584180    1.260120   0.2109   90.19 -0.2206  0.0140  0.2345  1129.4381  0.205403 -351.126184 -351.117237 -351.116293 -351.158816  36.341 -2197.168798 -2211.996835 -2225.037727 -2041.904873
80019    gdb_80020               CC1C2C=CC1C2(C)O       2.76026    1.607700    1.283390   1.3368   82.76 -0.2361  0.0013  0.2374  1076.2167  0.182350 -387.062837 -387.054416 -387.053471 -387.094958  34.603 -2021.084752 -2034.465127 -2046.319399 -1878.615109
80020    gdb_80021               CN1C2C=CC1C2(C)C       2.23506    1.943460    1.316710   0.9827   87.11 -0.1906  0.0136  0.2042  1074.9554  0.192688 -367.141029 -367.131911 -367.130967 -367.174289  35.991 -2057.879997 -2071.711551 -2084.159447 -1909.387523
80021    gdb_80022               CN1C2C=CC1C2(C)O       2.28656    1.963790    1.337040   2.0102   80.55 -0.1963  0.0195  0.2158  1028.8242  0.168776 -403.073897 -403.064917 -403.063972 -403.107170  34.988 -1879.420830 -1891.561247 -1902.822524 -1744.051451
80022    gdb_80023               CC1C2C=CC1C21CC1       3.12318    1.490590    1.281930   0.1670   87.38 -0.2202  0.0141  0.2344  1088.9869  0.183291 -349.904808 -349.896975 -349.896031 -349.936464  32.561 -2058.595985 -2072.345962 -2084.200862 -1916.090574
80023    gdb_80024               CC1C2C=CC1C21CO1       3.24228    1.499510    1.300720   1.8196   79.76 -0.2292  0.0103  0.2395  1042.6626  0.159596 -385.832456 -385.824930 -385.823986 -385.863917  30.754 -1876.861221 -1889.026111 -1899.695019 -1747.348384
80024    gdb_80025               CN1C2C=CC1C21CC1       2.31837    2.008390    1.378400   1.1065   83.56 -0.2016  0.0120  0.2136  1013.0632  0.171003 -365.926460 -365.918696 -365.917751 -365.958034  32.038 -1923.578639 -1936.482734 -1947.744010 -1787.399146
80025    gdb_80026               CN1C2C=CC1C21CN1       2.34435    2.029330    1.392810   1.4525   79.92 -0.2115  0.0082  0.2197   987.6766  0.159858 -381.970857 -381.963254 -381.962310 -382.002340  31.067 -1802.833985 -1814.949928 -1825.618836 -1672.974762
80026    gdb_80027               CN1C2C=CC1C21CO1       2.36669    2.039800    1.401910   1.4618   76.12 -0.2194  0.0074  0.2268   968.6053  0.147232 -401.855961 -401.848461 -401.847516 -401.887422  30.249 -1743.006649 -1754.298673 -1764.373958 -1619.871185
80027    gdb_80028               OC1C2C=CC1C21CC1       3.20185    1.510690    1.302820   1.4817   79.75 -0.2334  0.0024  0.2358  1031.1578  0.160275 -385.835930 -385.828591 -385.827646 -385.867166  30.836 -1879.041188 -1891.323421 -1901.991702 -1749.387160
80028    gdb_80029               OC1C2C=CC1C21CN1       3.26730    1.517060    1.313960   1.3139   76.09 -0.2366 -0.0010  0.2356  1005.3708  0.149151 -401.878101 -401.870944 -401.870000 -401.909206  29.867 -1756.899698 -1768.406958 -1778.482870 -1633.540841
80029    gdb_80030               OC1C2C=CC1C21CO1       3.32708    1.518370    1.320990   0.2167   72.33 -0.2434 -0.0019  0.2415   985.7332  0.136486 -421.761579 -421.754534 -421.753590 -421.792636  29.068 -1696.052033 -1706.741021 -1716.223937 -1579.400620
80030    gdb_80031                CC1C2C=CC1C2C#C       3.01976    1.379220    1.164390   0.4808   86.98 -0.2298 -0.0007  0.2290  1122.1068  0.159184 -348.688630 -348.680638 -348.679694 -348.720623  32.466 -1923.284965 -1935.158062 -1945.826970 -1794.361985
80031    gdb_80032                CC1C2C=CC1C2C#N       3.02020    1.392820    1.174310   4.0283   80.97 -0.2487 -0.0185  0.2302  1091.9429  0.148969 -364.796847 -364.789216 -364.788272 -364.828681  30.340 -1842.587935 -1853.798383 -1863.874295 -1719.942556
80032    gdb_80033                C#CC1C2C=CC1N2C       4.15841    1.267780    1.191800   0.9451   82.73 -0.2184 -0.0037  0.2147  1091.3816  0.147162 -364.718834 -364.710953 -364.710009 -364.750728  31.638 -1793.634075 -1804.687646 -1814.763558 -1671.026347
80033    gdb_80034                N#CC1C2C=CC1N2C       4.16413    1.280670    1.203950   3.8355   77.18 -0.2350 -0.0208  0.2142  1060.1262  0.136935 -380.827053 -380.819533 -380.818589 -380.858775  29.538 -1712.938300 -1723.329222 -1732.812138 -1596.600014
80034    gdb_80035                OC1C2C=CC1C2C#C       3.15714    1.386080    1.183490   1.5683   79.50 -0.2418 -0.0119  0.2299  1067.0517  0.136126 -384.619292 -384.611791 -384.610846 -384.650866  30.744 -1743.441513 -1753.844984 -1763.327273 -1627.370545
80035    gdb_80036                OC1C2C=CC1C2C#N       3.15964    1.398130    1.192900   4.6894   73.61 -0.2623 -0.0299  0.2324  1037.8762  0.125857 -400.726494 -400.719353 -400.718409 -400.757902  28.642 -1662.107561 -1671.847756 -1680.737676 -1552.309801
80036    gdb_80037                CC1C2C=CC1C2C=O       2.84634    1.437440    1.203000   2.3712   80.26 -0.2293 -0.0289  0.2004  1094.3515  0.159116 -385.863653 -385.855676 -385.854732 -385.896078  31.218 -1896.437620 -1908.319502 -1918.988410 -1767.529701
80037    gdb_80038                CC1C2C=CC1N2C=O       3.10775    1.350010    1.192390   4.1811   78.12 -0.2337 -0.0123  0.2214  1097.4638  0.147866 -401.920593 -401.912809 -401.911865 -401.952878  30.322 -1783.563811 -1794.677623 -1804.753535 -1660.945414
80038    gdb_80039                CN1C2C=CC1C2C=O       2.84661    1.522020    1.268940   2.2024   77.61 -0.2171 -0.0248  0.1923  1037.9968  0.146328 -401.882466 -401.874507 -401.873563 -401.914887  30.790 -1759.638775 -1770.642773 -1780.718685 -1637.105720
80039    gdb_80040                OC1C2C=CC1C2C=O       2.97238    1.445260    1.224930   3.4939   72.86 -0.2408 -0.0352  0.2056  1039.0931  0.136025 -421.794190 -421.786682 -421.785738 -421.826275  29.516 -1716.515729 -1726.914181 -1736.397097 -1600.509395
80040    gdb_80041                OC1C2C=CC1N2C=O       3.21039    1.364070    1.211820   3.1874   70.98 -0.2389 -0.0093  0.2295  1041.4644  0.124218 -437.846912 -437.839326 -437.838382 -437.879046  29.141 -1600.995087 -1610.455413 -1619.345333 -1491.396875
80041    gdb_80042             CC1C2C=CC3(CC3)C12       2.69328    1.544110    1.329490   0.2273   88.50 -0.2118  0.0211  0.2329  1081.8418  0.183659 -349.941928 -349.933864 -349.932920 -349.974079  32.785 -2081.889119 -2095.494142 -2107.349042 -1939.694325
80042    gdb_80043             CC1C2C=CC3(CN3)C12       2.70968    1.575420    1.349130   1.2770   85.21 -0.2128  0.0084  0.2212  1053.0484  0.172483 -365.982648 -365.974745 -365.973801 -366.014716  31.823 -1958.837114 -1971.653986 -1982.915890 -1822.967611
80043    gdb_80044             CC1C2C=CC3(CO3)C12       2.71993    1.602050    1.364080   1.7424   81.06 -0.2281  0.0013  0.2293  1029.7562  0.159669 -385.865661 -385.857835 -385.856890 -385.897725  31.117 -1897.697658 -1909.674294 -1920.342575 -1768.563208
80044    gdb_80045             CN1C2C=CC3(CC3)C12       2.80422    1.584630    1.366930   1.3672   85.01 -0.2195  0.0083  0.2278  1040.6629  0.171817 -365.974566 -365.966661 -365.965717 -366.006541  31.853 -1953.765587 -1966.581203 -1977.843107 -1817.837725
80045    gdb_80046             CN1C2C=CC3(CN3)C12       2.82737    1.612580    1.385100   2.3557   81.76 -0.2233 -0.0043  0.2190  1013.3324  0.160566 -382.014148 -382.006388 -382.005444 -382.046065  30.930 -1829.999477 -1842.016901 -1852.685810 -1700.412593
80046    gdb_80047             CN1C2C=CC3(CO3)C12       2.84392    1.634630    1.398780   1.9201   77.57 -0.2290 -0.0119  0.2171   991.4195  0.147762 -401.895965 -401.888284 -401.887340 -401.927881  30.225 -1768.109519 -1779.287964 -1789.363876 -1645.259572
80047    gdb_80048             OC1C2C=CC3(CC3)C12       2.79294    1.577100    1.369110   1.5251   81.17 -0.2130  0.0093  0.2223  1021.7410  0.160130 -385.866011 -385.858314 -385.857370 -385.897831  31.404 -1897.917286 -1909.974871 -1920.643779 -1768.629724
80048    gdb_80049             OC1C2C=CC3(CN3)C12       2.73028    1.711680    1.426630   2.1211   77.33 -0.2173  0.0043  0.2216   972.5067  0.149343 -401.907297 -401.899908 -401.898964 -401.938783  30.159 -1775.220451 -1786.582129 -1796.658041 -1652.100675
80049    gdb_80050             OC1C2C=CC3(CO3)C12       2.77313    1.712460    1.433900   2.4632   73.24 -0.2299 -0.0038  0.2261   955.1834  0.136180 -421.789357 -421.781889 -421.780945 -421.821009  29.779 -1713.482978 -1723.906530 -1733.389446 -1597.204933
80050    gdb_80051             CC12C3C(N=CN13)C2O       2.75706    1.950080    1.384450   1.3478   71.30 -0.2379 -0.0089  0.2289   937.7785  0.136608 -417.961719 -417.954271 -417.953327 -417.993133  29.516 -1660.766574 -1671.202049 -1680.684965 -1543.978992
80051    gdb_80052             CC12C3C=CC(C13)C2O       2.48712    1.914240    1.480990   1.4990   78.97 -0.2229  0.0075  0.2303   967.3535  0.160430 -385.868610 -385.861048 -385.860103 -385.900050  31.070 -1899.548182 -1911.690481 -1922.358761 -1770.022166
80052    gdb_80053             CC12C3C=CC(C1O)N23       2.51402    1.960940    1.482700   1.5563   74.91 -0.2180 -0.0079  0.2100   946.8904  0.148691 -401.912538 -401.905006 -401.904062 -401.944053  30.316 -1778.509226 -1789.781170 -1799.857082 -1655.407648
80053    gdb_80054               CC1C2C=CC3C2C13C       2.39576    1.897880    1.445870   0.5139   86.34 -0.2133  0.0185  0.2317  1019.7858  0.183351 -349.936724 -349.928704 -349.927760 -349.968550  32.753 -2078.623563 -2092.256196 -2104.111096 -1936.224828
80054    gdb_80055               CC1C2C=CC3C2C13O       2.40594    1.934010    1.460510   1.0485   78.62 -0.2101  0.0146  0.2247   971.8313  0.159600 -385.859567 -385.851783 -385.850839 -385.891191  31.719 -1893.873618 -1905.876610 -1916.545518 -1764.463064
80055    gdb_80056               CC1C2C=CC3N2C13C       2.42186    1.948060    1.450520   1.7567   82.18 -0.2075  0.0035  0.2110   998.3081  0.171869 -365.983094 -365.975162 -365.974218 -366.014942  31.841 -1959.116983 -1971.915657 -1983.177561 -1823.109428
80056    gdb_80057               CC1C2N=CN3C2C13C       2.46847    2.000080    1.502150   2.1954   78.01 -0.2395 -0.0048  0.2347   960.9781  0.160026 -382.039182 -382.031381 -382.030437 -382.070962  30.874 -1845.708537 -1857.700234 -1868.369142 -1716.035685
80057    gdb_80058               CC1N2C=NC3C2C13N       2.48516    2.027620    1.518570   2.7497   73.96 -0.2175 -0.0065  0.2110   931.8847  0.149443 -398.070625 -398.063108 -398.062164 -398.102004  30.384 -1716.835131 -1728.115860 -1738.191772 -1593.288022
80058    gdb_80059               CC1N2C=NC3C2C13O       2.49505    2.037870    1.519520   1.6688   70.25 -0.2206 -0.0107  0.2099   912.3694  0.136545 -417.947806 -417.940371 -417.939426 -417.979166  29.683 -1652.036042 -1662.479674 -1671.961962 -1535.214574
80059    gdb_80060               CN1C2C=CC3C2C13C       2.55513    1.944860    1.514810   0.6133   83.98 -0.2008  0.0118  0.2126   972.0488  0.171308 -365.972583 -365.964669 -365.963725 -366.004291  32.084 -1952.521236 -1965.331205 -1976.593109 -1816.425829
80060    gdb_80061               OC1C2C=CC3C2C13O       2.50654    1.948320    1.495900   1.5777   71.29 -0.2161  0.0027  0.2189   919.0000  0.136723 -421.790617 -421.783338 -421.782393 -421.821769  29.986 -1714.273639 -1724.815791 -1734.298079 -1597.681840
80061    gdb_80062               CC1C2C=CC3CC2C13       2.80721    1.803300    1.608160   0.2513   86.03 -0.2263  0.0204  0.2467   965.5886  0.185476 -349.929367 -349.922304 -349.921360 -349.960239  30.303 -2074.006979 -2088.240138 -2100.095038 -1931.009600
80062    gdb_80063               CC1C2C=CC3CC2N13       2.81772    1.884120    1.686510   1.2587   82.36 -0.2117  0.0097  0.2214   926.2765  0.173773 -365.965032 -365.958104 -365.957160 -365.995761  29.539 -1947.782916 -1961.211609 -1972.473513 -1811.073178
80063    gdb_80064               CC1C2C=CC3CN2C13       2.85108    1.851080    1.644690   1.3719   82.29 -0.2135  0.0084  0.2219   936.1083  0.173841 -365.963394 -365.956446 -365.955502 -365.994211  29.457 -1946.755056 -1960.171199 -1971.433103 -1810.100539
80064    gdb_80065               CC1C2C=CC3OC2C13       2.89842    1.827690    1.622490   1.6682   78.14 -0.2329  0.0028  0.2356   924.0199  0.161369 -385.850429 -385.843589 -385.842645 -385.881187  28.886 -1888.139440 -1900.734801 -1911.403709 -1758.185464
80065    gdb_80066               CN1C2C=CC3CC2C13       3.06431    1.782360    1.516030   1.0328   82.97 -0.1993  0.0155  0.2147   962.9157  0.173387 -365.955758 -365.948829 -365.947885 -365.986474  29.606 -1941.963397 -1955.391463 -1966.653367 -1805.245502
80066    gdb_80067               CN1C2C=CC3OC2C13       3.17895    1.802080    1.530790   1.1903   75.24 -0.2102 -0.0008  0.2093   922.3208  0.149187 -401.877118 -401.870372 -401.869428 -401.907790  28.225 -1756.282857 -1768.048023 -1778.123935 -1632.652289
80067    gdb_80068               OC1C2C=CC3CC2C13       2.84603    1.860970    1.654010   1.6502   78.29 -0.2337  0.0075  0.2412   906.7242  0.162574 -385.860220 -385.853659 -385.852714 -385.890618  28.610 -1894.283381 -1907.053817 -1917.722097 -1764.103502
80068    gdb_80069               OC1C2C=CC3CN2C13       2.88934    1.912910    1.693450   2.1894   74.67 -0.2231 -0.0051  0.2180   877.5016  0.150804 -401.892130 -401.885686 -401.884742 -401.922458  27.793 -1765.703022 -1777.657696 -1787.733608 -1641.856591
80069    gdb_80070               OC1C2C=CC3OC2C13       2.93992    1.885580    1.669310   0.4281   70.57 -0.2410 -0.0100  0.2310   865.5971  0.138381 -421.779391 -421.773044 -421.772100 -421.809692  27.208 -1707.229223 -1718.356213 -1727.839129 -1590.103413
80070    gdb_80071               CC1C2C=CC3CC3C12       2.43450    1.722220    1.461620   0.3356   87.05 -0.2215  0.0232  0.2447  1030.2896  0.185528 -349.941716 -349.934098 -349.933154 -349.973295  31.676 -2081.756087 -2095.640979 -2107.495879 -1939.202358
80071    gdb_80072               CC1C2C=CC3NC3C12       2.44522    1.784970    1.496600   1.4785   83.75 -0.2240  0.0155  0.2395   998.2772  0.173938 -365.985551 -365.977993 -365.977048 -366.017176  30.900 -1960.658773 -1973.692135 -1984.953412 -1824.511283
80072    gdb_80073               CC1C2C=CC3OC3C12       2.46250    1.826110    1.526330   1.8086   79.68 -0.2375  0.0012  0.2387   970.8651  0.161173 -385.871541 -385.864071 -385.863127 -385.903137  30.145 -1901.387411 -1913.587440 -1924.256349 -1771.959287
80073    gdb_80074               CN1C2C=CC3NC3C12       2.51487    1.852810    1.531290   2.2626   80.30 -0.2102  0.0026  0.2128   959.9884  0.161908 -382.015697 -382.008271 -382.007327 -382.047163  30.100 -1830.971488 -1843.198501 -1853.867409 -1701.101598
80074    gdb_80075               CN1C2C=CC3OC3C12       2.53108    1.897200    1.563230   1.8243   76.34 -0.2221 -0.0119  0.2103   932.7852  0.149063 -401.900781 -401.893442 -401.892498 -401.932227  29.353 -1771.131602 -1782.524656 -1792.600568 -1647.986726
80075    gdb_80076               OC1C2C=CC3CC3C12       2.46858    1.831030    1.547910   1.4546   79.57 -0.2252  0.0096  0.2347   957.4756  0.161920 -385.868066 -385.860790 -385.859846 -385.899324  30.297 -1899.206817 -1911.528583 -1922.197491 -1769.566595
80076    gdb_80077               OC1C2C=CC3CN3C12       2.50665    1.899110    1.590720   1.6892   76.72 -0.2212  0.0007  0.2219   923.5120  0.149761 -401.900657 -401.893468 -401.892524 -401.931867  29.536 -1771.053791 -1782.540971 -1792.616883 -1647.760823
80077    gdb_80078               OC1C2C=CC3NC3C12       2.47569    1.929680    1.571400   3.2037   76.23 -0.2137  0.0093  0.2229   925.1999  0.151015 -401.917382 -401.910586 -401.909642 -401.948238  28.627 -1781.548879 -1793.282670 -1803.358582 -1658.033773
80078    gdb_80079               OC1C2C=CC3OC3C12       2.50001    1.949770    1.591740   2.8849   72.27 -0.2271 -0.0071  0.2200   904.0229  0.138155 -421.800311 -421.793529 -421.792585 -421.831173  28.186 -1720.356712 -1731.210735 -1740.693651 -1603.582934
80079    gdb_80080              CC1C2C=CCC(=O)C12       2.20968    1.710880    1.344970   3.1234   80.87 -0.2278 -0.0125  0.2153  1049.3881  0.160264 -385.916190 -385.908123 -385.907178 -385.948796  31.443 -1929.405060 -1941.230467 -1951.898747 -1800.610720
80080    gdb_80081              CC1C2C=CCC(=O)N12       2.24061    1.993720    1.362660   3.4640   77.56 -0.2354 -0.0020  0.2334   994.0374  0.148754 -401.968003 -401.960197 -401.959253 -402.000132  30.306 -1813.314012 -1824.414019 -1834.489931 -1690.597725
80081    gdb_80082              CC1C2C=CNC(=O)C12       2.28239    1.782330    1.371330   3.1312   77.75 -0.2107 -0.0010  0.2096  1011.4121  0.149900 -401.992718 -401.984866 -401.983922 -402.024952  30.671 -1828.822897 -1839.894039 -1849.969951 -1706.172498
80082    gdb_80083              CC1C2C=CNC(=O)N12       2.21145    2.050050    1.395980   3.8523   74.16 -0.2160 -0.0074  0.2086   966.1753  0.137666 -418.033031 -418.025245 -418.024301 -418.065321  29.931 -1705.515496 -1715.738873 -1725.221789 -1589.277612
80083    gdb_80084                CC1C2N1C=NCC2=O       2.51980    1.607630    1.080760   2.6585   74.97 -0.2310 -0.0332  0.1978  1112.5353  0.136239 -418.008317 -418.000270 -417.999326 -418.041478  29.940 -1690.007239 -1700.066836 -1709.549752 -1574.315915
80084    gdb_80085              CC1C2N=CNC(=O)C12       2.36836    1.783620    1.400200   1.5788   73.75 -0.2399 -0.0161  0.2238   981.5531  0.138445 -418.050459 -418.042815 -418.041871 -418.082559  29.425 -1716.451723 -1726.764206 -1736.247122 -1600.094612
80085    gdb_80086              CC1C2N=COC(=O)C12       2.41016    1.802310    1.431530   2.7248   69.51 -0.2629 -0.0229  0.2400   956.4251  0.125425 -437.920763 -437.913234 -437.912290 -437.952864  28.503 -1647.337254 -1656.833348 -1665.723268 -1537.718335
80086    gdb_80087              CN1C2C=CCC(=O)C12       2.28519    1.767430    1.378340   3.0951   77.79 -0.2355 -0.0264  0.2091  1009.4248  0.148204 -401.944937 -401.937002 -401.936057 -401.977405  30.631 -1798.839890 -1809.858948 -1819.934232 -1676.336328
80087    gdb_80088              CN1C2C=CNC(=O)C12       2.37141    1.842590    1.407090   3.5619   74.82 -0.2205 -0.0136  0.2069   970.7320  0.137973 -418.023010 -418.015340 -418.014396 -418.055018  29.775 -1699.227229 -1709.523396 -1719.006312 -1582.812386
80088    gdb_80089              OC1C2C=CCC(=O)C12       2.35110    1.736990    1.408720   3.7014   73.61 -0.2313 -0.0159  0.2155   981.0394  0.136682 -421.840850 -421.833214 -421.832269 -421.872847  30.037 -1745.795299 -1756.113429 -1765.595718 -1629.733744
80089    gdb_80090              OC1C2C=CNC(=O)C12       2.41903    1.809030    1.415100   3.9834   70.80 -0.2213 -0.0097  0.2115   951.0517  0.126304 -437.915996 -437.908606 -437.907662 -437.947657  29.230 -1644.345919 -1653.929236 -1662.819156 -1534.450895
80090    gdb_80091              OC1C2N=CNC(=O)C12       2.50628    1.829910    1.447590   2.3930   66.75 -0.2443 -0.0208  0.2235   920.3321  0.114594 -453.973650 -453.966221 -453.965277 -454.005613  28.195 -1531.920151 -1540.589816 -1548.886740 -1428.592009
80091    gdb_80092              OC1C2N=COC(=O)C12       2.53857    1.860500    1.482010   3.5929   62.62 -0.2628 -0.0248  0.2381   895.5488  0.101674 -473.843082 -473.835846 -473.834902 -473.874884  27.184 -1462.258495 -1470.160716 -1477.864644 -1365.566888
80092    gdb_80093               CC1C2C=CCC(C)C12       2.06860    1.689450    1.313850   0.2857   90.34 -0.2218  0.0264  0.2482  1136.8923  0.207484 -351.165416 -351.156609 -351.155665 -351.198333  35.054 -2221.787231 -2236.703120 -2249.744012 -2066.702147
80093    gdb_80094               CC1C2C=CCC(O)C12       2.08878    1.746040    1.345460   1.0696   83.32 -0.2270  0.0215  0.2485  1077.2495  0.183948 -387.089920 -387.081327 -387.080383 -387.122849  33.817 -2038.079579 -2051.352021 -2063.206921 -1896.116962
80094    gdb_80095               CC1C2N=COC(C)C12       2.19884    1.815450    1.409470   2.1871   78.99 -0.2297  0.0227  0.2524  1035.8279  0.172024 -403.154681 -403.146226 -403.145282 -403.187453  32.529 -1930.113518 -1942.583376 -1953.845280 -1794.429756
80095    gdb_80096               CC1CC=CC2C(O)C12       2.20880    1.725420    1.374980   1.3271   82.93 -0.2326  0.0147  0.2473  1066.0756  0.184067 -387.092102 -387.083743 -387.082799 -387.124542  33.555 -2039.448803 -2052.868083 -2064.722983 -1897.179335
80096    gdb_80097               CC1OC=NC2C(O)C12       2.32910    1.846730    1.477490   2.6893   71.73 -0.2361  0.0095  0.2456   970.7586  0.148603 -439.077560 -439.069626 -439.068681 -439.109686  31.051 -1745.386163 -1756.405221 -1766.480506 -1622.411969
80097    gdb_80098               CN1C2C=CCC(O)C12       2.17529    1.799230    1.369540   2.5552   79.97 -0.2136  0.0073  0.2208  1038.7613  0.172049 -403.120867 -403.112476 -403.111532 -403.153443  32.946 -1908.894928 -1921.404948 -1932.666852 -1773.088175
80098    gdb_80099               OC1C2C=CCC(O)C12       2.22834    1.800010    1.407300   2.2584   75.39 -0.2400  0.0079  0.2479  1004.5680  0.160836 -423.018319 -423.010274 -423.009330 -423.050813  32.087 -1856.816074 -1868.654659 -1879.323567 -1727.695429
80099    gdb_80100                CC1C2C=CCC12C#C       2.57608    1.477470    1.222850   0.8796   87.79 -0.2284  0.0122  0.2406  1108.2037  0.158827 -348.724262 -348.715839 -348.714895 -348.756725  33.377 -1945.644365 -1957.247007 -1967.915915 -1817.016315
80100    gdb_80101                CC1C2C=CCC12C#N       2.56623    1.492910    1.231810   4.4383   81.87 -0.2511 -0.0041  0.2470  1080.2335  0.148795 -364.832875 -364.824854 -364.823909 -364.865154  31.088 -1865.195829 -1876.161549 -1886.236833 -1742.829691
80101    gdb_80102                CC1C2N=CNC12C#C       2.71380    1.517550    1.252010   2.2081   80.58 -0.2229  0.0117  0.2346  1053.6000  0.135683 -380.833860 -380.825443 -380.824499 -380.866571  32.219 -1717.209754 -1727.037800 -1736.520716 -1601.492074
80102    gdb_80103                CC1C2N=CNC12C#N       2.70316    1.532120    1.260260   2.9098   74.83 -0.2438 -0.0078  0.2360  1026.6697  0.125422 -396.939539 -396.931464 -396.930520 -396.972112  30.110 -1634.920106 -1644.073580 -1652.963500 -1525.493204
80103    gdb_80104                CC1C2N=COC12C#C       2.77822    1.533900    1.272360   1.2824   76.16 -0.2428  0.0021  0.2450  1029.5223  0.123530 -400.709915 -400.701858 -400.700914 -400.742386  30.560 -1651.704089 -1660.869486 -1669.759406 -1542.573372
80104    gdb_80105                CC1C2N=COC12C#N       2.76618    1.549690    1.280640   3.3341   70.50 -0.2716 -0.0185  0.2532  1002.8960  0.113251 -416.813853 -416.806168 -416.805224 -416.846144  28.431 -1568.321949 -1576.831598 -1585.128522 -1465.455653
80105    gdb_80106                CC1N2C=NCC12C#C       2.74330    1.523860    1.248600   1.9385   79.64 -0.2404 -0.0074  0.2329  1051.9199  0.135602 -380.819902 -380.811758 -380.810814 -380.852225  31.405 -1708.450983 -1718.450339 -1727.933255 -1592.489830
80106    gdb_80107                CC1N2C=NCC12C#N       2.73135    1.539270    1.256610   3.9750   73.97 -0.2629 -0.0256  0.2374  1025.2253  0.125350 -396.924938 -396.917165 -396.916221 -396.957081  29.273 -1625.757847 -1635.100829 -1643.990749 -1516.061116
80107    gdb_80108                CN1C2C=CCC12C#C       2.72953    1.491590    1.256010   1.6639   84.33 -0.2287 -0.0001  0.2286  1071.2542  0.146703 -364.754175 -364.745906 -364.744961 -364.786502  32.529 -1815.810871 -1826.620968 -1836.696253 -1693.474854
80108    gdb_80109                CN1C2C=CCC12C#N       2.71595    1.506590    1.263940   5.0261   78.43 -0.2509 -0.0170  0.2339  1044.4420  0.136517 -380.861421 -380.853506 -380.852562 -380.893605  30.379 -1734.504529 -1744.647585 -1754.130501 -1618.456153
80109    gdb_80110                NC1C2N=CNC12C#C       2.84599    1.511470    1.265170   3.0600   77.04 -0.2148  0.0069  0.2217  1021.8188  0.124963 -396.877857 -396.869639 -396.868695 -396.910206  31.729 -1596.214096 -1605.277836 -1614.167756 -1486.646632
80110    gdb_80111                NC1C2N=CNC12C#N       2.87337    1.515990    1.275150   4.1249   71.12 -0.2326 -0.0003  0.2324   996.0506  0.114647 -412.982849 -412.975003 -412.974059 -413.015030  29.581 -1513.493350 -1521.901343 -1530.198267 -1410.197838
80111    gdb_80112                NC1C2N=COC12C#C       2.91235    1.528460    1.285990   1.1571   72.70 -0.2288 -0.0033  0.2255   998.0768  0.112762 -416.753130 -416.745270 -416.744326 -416.785255  30.108 -1530.217720 -1538.617555 -1546.914479 -1427.247258
80112    gdb_80113                NC1C2N=COC12C#N       2.89255    1.544540    1.290670   3.1588   67.27 -0.2506 -0.0234  0.2272   972.9810  0.102426 -432.856712 -432.849218 -432.848274 -432.888655  28.030 -1446.612185 -1454.352509 -1462.056437 -1349.904891
80113    gdb_80114                OC1C2C=CCC12C#C       2.75173    1.469230    1.244960   1.7578   80.47 -0.2287 -0.0008  0.2279  1054.5762  0.135359 -384.648632 -384.640617 -384.639673 -384.680708  31.914 -1761.852627 -1771.933559 -1781.416475 -1646.096669
80114    gdb_80115                OC1C2C=CCC12C#N       2.74141    1.484120    1.253890   4.7682   74.69 -0.2547 -0.0174  0.2373  1026.8932  0.125303 -400.756373 -400.748765 -400.747821 -400.788252  29.621 -1680.856903 -1690.304051 -1699.193971 -1571.354700
80115    gdb_80116                OC1C2N=CNC12C#C       2.84549    1.519390    1.287390   3.3306   73.21 -0.2317  0.0006  0.2324   997.9898  0.112348 -416.754992 -416.747133 -416.746189 -416.786993  30.554 -1531.386141 -1539.786604 -1548.083528 -1428.337868
80116    gdb_80117                OC1C2N=CNC12C#N       2.96106    1.512170    1.280530   3.4254   67.37 -0.2419 -0.0118  0.2301   973.7174  0.101899 -432.861789 -432.854115 -432.853171 -432.893788  28.724 -1449.798049 -1457.425421 -1465.129349 -1353.125895
80117    gdb_80118                OC1C2N=COC12C#C       2.99482    1.528220    1.291850   0.8104   68.98 -0.2407 -0.0055  0.2352   977.4912  0.099842 -436.630799 -436.623055 -436.622111 -436.662863  29.283 -1465.724855 -1473.308928 -1481.012856 -1369.453679
80118    gdb_80119                OC1C2N=COC12C#N       2.98066    1.544010    1.301300   3.4595   63.44 -0.2694 -0.0258  0.2436   950.8089  0.089426 -452.733808 -452.726361 -452.725416 -452.765841  27.221 -1381.759758 -1388.641021 -1395.751326 -1291.846503
80119    gdb_80120                CC1C2C=CCC12C=O       2.48171    1.489570    1.220670   3.0947   81.92 -0.2396 -0.0165  0.2231  1101.4472  0.159285 -385.907867 -385.899617 -385.898673 -385.940488  31.826 -1924.182302 -1935.892875 -1946.561783 -1795.397375
80120    gdb_80121                CC1C2N=CNC12C=O       2.64512    1.538620    1.261790   1.4277   75.34 -0.2355 -0.0316  0.2038  1040.4554  0.136365 -418.020115 -418.011971 -418.011027 -418.052822  30.466 -1697.410590 -1707.409318 -1716.892234 -1581.434377
80121    gdb_80122                CC1C2N=COC12C=O       2.70923    1.536590    1.273320   2.8149   70.67 -0.2519 -0.0328  0.2192  1023.2301  0.123812 -437.890357 -437.882407 -437.881462 -437.923025  29.199 -1628.257216 -1637.489128 -1646.378421 -1518.994094
80122    gdb_80123                CC1N2C=NCC12C=O       2.65910    1.523400    1.249600   3.2911   73.34 -0.2505 -0.0384  0.2120  1045.5452  0.135893 -418.001183 -417.993138 -417.992193 -418.033778  30.065 -1685.530590 -1695.591441 -1705.073730 -1569.484095
80123    gdb_80124                CN1C2C=CCC12C=O       2.59583    1.521200    1.249650   3.0768   78.32 -0.2372 -0.0264  0.2108  1064.0240  0.147258 -401.938842 -401.930731 -401.929787 -401.971286  31.075 -1795.015222 -1805.923839 -1815.999751 -1672.496600
80124    gdb_80125                OC1C2C=CCC12C=O       2.63093    1.482290    1.238390   3.1673   74.71 -0.2405 -0.0222  0.2183  1048.7117  0.135804 -421.831023 -421.823166 -421.822222 -421.863259  30.398 -1739.628768 -1749.808219 -1759.291135 -1623.717188
80125    gdb_80126                OC1C2N=CNC12C=O       2.73595    1.552160    1.298160   0.7258   67.95 -0.2423 -0.0405  0.2018   983.5809  0.112929 -453.940288 -453.932624 -453.931680 -453.972355  28.942 -1510.985196 -1519.507396 -1527.804320 -1407.722315
80126    gdb_80127                OC1C2N=COC12C=O       2.89961    1.532640    1.287940   2.6938   63.55 -0.2533 -0.0379  0.2154   972.1572  0.100053 -473.810163 -473.802481 -473.801537 -473.842494  27.977 -1441.601526 -1449.223878 -1456.927806 -1345.241872
80127    gdb_80128                CC1C2C=CCC2C1=O       2.43113    1.733420    1.272420   2.5854   80.22 -0.2347 -0.0160  0.2187  1052.1111  0.159977 -385.916952 -385.908974 -385.908029 -385.949561  30.847 -1929.883222 -1941.764477 -1952.432758 -1801.090765
80128    gdb_80129                CC1C2C=CCN2C1=O       2.51262    1.807740    1.290370   3.4367   76.89 -0.2409  0.0023  0.2431  1017.3264  0.149361 -401.977984 -401.970305 -401.969361 -402.010170  29.518 -1819.577180 -1830.756880 -1840.832792 -1696.896660
80129    gdb_80130                CC1C2N=COC2C1=O       2.51756    1.831750    1.317770   1.9733   68.41 -0.2452 -0.0433  0.2019   973.4617  0.124785 -437.901077 -437.893479 -437.892534 -437.933569  28.192 -1634.984112 -1644.436908 -1653.326200 -1525.610548
80130    gdb_80131                CC1N2C=NCC2C1=O       2.54597    1.780140    1.274370   2.0088   72.80 -0.2392 -0.0357  0.2035  1004.9718  0.137097 -418.013695 -418.005971 -418.005027 -418.046257  28.913 -1693.381982 -1703.644264 -1713.127180 -1577.314780
80131    gdb_80132                CN1C2C=CCC2C1=O       2.65210    1.677830    1.207400   3.4935   77.80 -0.2361  0.0040  0.2401  1056.1492  0.149238 -401.984447 -401.976462 -401.975518 -402.017274  29.744 -1823.632770 -1834.620453 -1844.696365 -1701.354484
80132    gdb_80133                OC1C2C=CCC2C1=O       2.51881    1.742510    1.314000   2.6304   72.70 -0.2389 -0.0281  0.2108   993.9468  0.136481 -421.839402 -421.831617 -421.830673 -421.871945  29.627 -1744.886666 -1755.111298 -1764.594214 -1629.167731
80133    gdb_80134                OC1C2C=CCN2C1=N       2.53592    1.843110    1.324730   2.5404   74.16 -0.2362 -0.0033  0.2329   978.3357  0.138259 -417.996906 -417.989507 -417.988563 -418.028741  28.997 -1682.846734 -1693.312956 -1702.795872 -1566.323332
80134    gdb_80135                OC1C2C=CCN2C1=O       2.59437    1.837540    1.331580   2.4219   69.37 -0.2478 -0.0034  0.2444   959.5886  0.125610 -437.897989 -437.890415 -437.889471 -437.930312  28.350 -1633.046364 -1642.514220 -1651.404140 -1523.566752
80135    gdb_80136                OC1C2N=CNC2C1=O       2.50333    1.893420    1.365890   3.0363   65.15 -0.2281 -0.0416  0.1865   928.8916  0.113968 -453.946167 -453.938811 -453.937867 -453.978214  27.893 -1514.674322 -1523.389794 -1531.686718 -1411.398890
80136    gdb_80137                OC1C2N=COC2C1=O       2.54344    1.885630    1.355340   2.6082   61.24 -0.2442 -0.0544  0.1898   917.2440  0.101464 -473.821600 -473.814418 -473.813474 -473.853633  26.718 -1448.778346 -1456.714453 -1464.418381 -1352.231694
80137    gdb_80138                CC1C2C=CCC=CC12       2.35052    1.603000    1.287360   0.0500   90.58 -0.2288  0.0241  0.2530  1109.4536  0.184463 -349.953766 -349.945443 -349.944499 -349.986573  32.736 -2089.317571 -2102.760069 -2114.614969 -1947.534422
80138    gdb_80139                CC1C2N=CNC=NC12       2.43925    1.799280    1.430640   2.2439   79.50 -0.2125 -0.0092  0.2033   984.0324  0.150554 -398.127250 -398.119487 -398.118543 -398.159375  30.126 -1752.367828 -1763.494190 -1773.570102 -1629.288840
80139    gdb_80140                NC1C2N=CNC=NC12       2.43513    1.902440    1.490470   1.8287   75.96 -0.2051 -0.0044  0.2007   940.0446  0.139884 -414.171039 -414.163507 -414.162563 -414.202788  29.565 -1631.241648 -1641.623785 -1651.106701 -1514.304091
80140    gdb_80141                OC1C2C=CCC=CC12       2.37184    1.687970    1.339120   1.5179   83.37 -0.2213  0.0129  0.2342  1042.3379  0.160812 -385.877083 -385.869045 -385.868100 -385.909771  31.458 -1904.865065 -1916.708670 -1927.376951 -1776.122181
80141    gdb_80142                OC1C2N=CNC=NC12       2.46068    1.942420    1.510340   2.6663   72.31 -0.2153 -0.0158  0.1995   912.8482  0.126950 -434.049858 -434.042434 -434.041490 -434.081574  28.784 -1567.470419 -1577.031773 -1585.921693 -1457.249718
80142    gdb_80143                 CC12CCC=CC1C2O       2.27466    1.632380    1.435830   1.3057   83.53 -0.2309  0.0146  0.2455  1063.9218  0.183678 -387.094844 -387.086375 -387.085431 -387.127093  34.075 -2041.169433 -2054.519687 -2066.374587 -1898.780111
80143    gdb_80144                 CC12COC=NC1C2O       2.37304    1.710240    1.521050   2.7104   71.96 -0.2339  0.0084  0.2422   979.6002  0.148383 -439.075797 -439.067695 -439.066751 -439.107904  31.486 -1744.279865 -1755.193501 -1765.269413 -1621.293748
80144    gdb_80145                 CC12OCC=CC1C2O       2.30474    1.730450    1.501600   1.8773   76.80 -0.2141  0.0066  0.2207  1004.7185  0.158883 -423.007714 -422.999285 -422.998341 -423.040084  32.971 -1850.161341 -1861.758962 -1872.427870 -1720.962885
80145    gdb_80146                 CC1C2C=CCCC12C       2.12915    1.609590    1.391570   0.3058   90.87 -0.2203  0.0256  0.2459  1127.3428  0.207139 -351.168004 -351.159087 -351.158143 -351.200870  35.474 -2223.411224 -2238.258087 -2251.298979 -2068.294137
80146    gdb_80147                 CC1C2C=CCCC12O       2.13998    1.636640    1.401770   1.4934   83.47 -0.2238  0.0209  0.2447  1079.7750  0.183408 -387.092945 -387.084300 -387.083356 -387.125543  34.391 -2039.977793 -2053.217606 -2065.072506 -1897.807472
80147    gdb_80148                 CC1C2C=CCOC12C       2.10820    1.771380    1.393630   1.0614   84.10 -0.2287  0.0150  0.2437  1077.8498  0.182281 -387.087834 -387.078976 -387.078032 -387.120834  34.310 -2036.770595 -2049.876748 -2061.731648 -1894.852532
80148    gdb_80149                 CC1C2N=COCC12C       2.21988    1.705480    1.451710   2.1482   79.19 -0.2276  0.0225  0.2502  1042.8662  0.171728 -403.153436 -403.144737 -403.143793 -403.186430  32.956 -1929.332269 -1941.649015 -1952.910919 -1793.787815
80149    gdb_80150                 CC1C2N=COCC12O       2.24795    1.727630    1.464500   1.3304   71.89 -0.2262  0.0159  0.2421   994.7333  0.147986 -439.076439 -439.068038 -439.067094 -439.109159  31.832 -1744.682725 -1755.408737 -1765.484649 -1622.081272
80150    gdb_80151                 OC1C2C=CCCC12O       2.28411    1.658400    1.451010   0.8521   76.06 -0.2306  0.0098  0.2405  1015.4249  0.159821 -423.018953 -423.010697 -423.009753 -423.051044  33.057 -1857.213914 -1868.920095 -1879.589003 -1727.840384
80151    gdb_80152                 OC1C2N=COCC12O       2.38280    1.739120    1.535730   2.5994   64.66 -0.2377  0.0028  0.2404   932.1142  0.124620 -474.997413 -474.989600 -474.988656 -475.029229  30.399 -1558.759966 -1568.077220 -1576.967140 -1448.706183
80152    gdb_80153            CC1C2CC(=O)C(=N)N12       2.49938    1.649580    1.351000   3.9306   73.94 -0.2422 -0.0746  0.1676  1007.7879  0.136386 -418.011169 -418.003214 -418.002269 -418.043798  30.186 -1691.796894 -1701.914222 -1711.396511 -1575.771735
80153    gdb_80154            CC1C2CC(=O)C(=O)C12       2.34987    1.597710    1.349610   4.9793   72.76 -0.2298 -0.0814  0.1484  1027.3321  0.135663 -421.854923 -421.846851 -421.845907 -421.887703  30.468 -1754.626233 -1764.670770 -1774.153686 -1639.056018
80154    gdb_80155            CC1C2CC(=O)C(=O)N12       2.52244    1.643000    1.323430   5.2390   69.22 -0.2399 -0.0835  0.1564  1000.5768  0.123781 -437.901057 -437.893127 -437.892182 -437.933890  29.586 -1634.971562 -1644.216025 -1653.105317 -1525.811979
80155    gdb_80156              CC1C2N1CC(=O)C2=O       2.42719    1.628310    1.360130   3.8622   69.73 -0.2310 -0.0941  0.1370   998.5281  0.123604 -437.886076 -437.878148 -437.877203 -437.918698  29.693 -1625.570850 -1634.816567 -1643.705860 -1516.278862
80156    gdb_80157            CC1C2NC(=N)C(=O)C12       2.45792    1.609380    1.367120   4.5145   74.93 -0.2347 -0.0582  0.1765  1015.1317  0.137500 -418.028716 -418.020799 -418.019855 -418.061075  30.455 -1702.807795 -1712.948968 -1722.431884 -1586.613208
80157    gdb_80158            CC1C2NC(=O)C(=O)C12       2.44978    1.605640    1.346450   5.9800   69.96 -0.2359 -0.0644  0.1715  1006.4550  0.125020 -437.923800 -437.915962 -437.915018 -437.956240  29.666 -1649.242999 -1658.545193 -1667.435113 -1539.836805
80158    gdb_80159            CC1C2OC(=N)C(=O)C12       2.46430    1.643760    1.363890   4.8087   71.41 -0.2538 -0.0668  0.1870   998.8770  0.124476 -437.897994 -437.890219 -437.889275 -437.930416  29.371 -1633.049502 -1642.391228 -1651.281148 -1523.632013
80159    gdb_80160            CC1C2OC(=O)C(=O)C12       2.48241    1.641420    1.361810   5.3519   66.11 -0.2551 -0.0819  0.1733   982.7407  0.112264 -457.796606 -457.788938 -457.787994 -457.829016  28.508 -1581.698558 -1590.218875 -1598.515799 -1479.011103
80160    gdb_80161            CN1C2CC(=O)C(=O)C12       2.41970    1.655050    1.368300   3.8858   69.72 -0.2356 -0.0916  0.1440   990.5782  0.123614 -437.883159 -437.875170 -437.874226 -437.915907  29.667 -1623.740406 -1632.947845 -1641.837765 -1514.527484
80161    gdb_80162            OC1C2CC(=O)C(=O)C12       2.42103    1.685250    1.392120   4.8282   65.54 -0.2303 -0.0794  0.1510   962.4214  0.112249 -457.779769 -457.772134 -457.771190 -457.812112  28.962 -1571.133189 -1579.674214 -1587.971138 -1468.403690
80162    gdb_80163            OC1C2NC(=N)C(=O)C12       2.51245    1.686020    1.409270   5.3526   67.85 -0.2331 -0.0571  0.1760   954.6897  0.113752 -453.948954 -453.941357 -453.940412 -453.980982  29.147 -1516.423189 -1524.987432 -1533.283729 -1413.135835
80163    gdb_80164            OC1C2NC(=O)C(=O)C12       2.55591    1.619810    1.329500   5.7114   63.24 -0.2428 -0.0712  0.1716   964.6361  0.101082 -473.843476 -473.835914 -473.834970 -473.875694  28.521 -1462.505733 -1470.203386 -1477.907314 -1366.075170
80164    gdb_80165            OC1C2OC(=N)C(=O)C12       2.51892    1.730200    1.410720   5.6385   64.13 -0.2555 -0.0665  0.1890   935.9582  0.100744 -473.818025 -473.810577 -473.809633 -473.850098  28.042 -1446.535002 -1454.304191 -1462.008119 -1350.013450
80165    gdb_80166            OC1C2OC(=O)C(=O)C12       2.52320    1.746220    1.425200   5.8531   58.81 -0.2570 -0.0813  0.1757   914.1796  0.088637 -493.716976 -493.709694 -493.708750 -493.748940  27.100 -1395.396783 -1402.381586 -1409.492518 -1305.544397
80166    gdb_80167             CC1C2C(C)C(=O)CN12       2.22160    1.652340    1.391330   1.9479   77.79 -0.2218 -0.0211  0.2007  1057.4576  0.170792 -403.154060 -403.145382 -403.144437 -403.187057  33.271 -1929.723834 -1942.053759 -1953.315035 -1794.181263
80167    gdb_80168               CC1C2C(CC1=O)N2C       2.39213    1.530930    1.279030   1.4812   78.37 -0.2326 -0.0221  0.2104  1099.0346  0.170518 -403.151944 -403.143133 -403.142189 -403.185476  33.291 -1928.396025 -1940.642491 -1951.904395 -1793.189171
80168    gdb_80169             CC1C2C(O)C(=O)CN12       2.29589    1.695220    1.452300   0.8464   70.79 -0.2334 -0.0374  0.1960   994.5036  0.147218 -439.076509 -439.068147 -439.067203 -439.109337  31.814 -1744.726651 -1755.477135 -1765.553047 -1622.192969
80169    gdb_80170               CC1C2C(O)C2CC1=O       2.23713    1.731270    1.418200   3.5166   74.41 -0.2334 -0.0053  0.2282  1019.8484  0.159152 -423.045141 -423.036727 -423.035783 -423.077837  32.666 -1873.647120 -1885.254154 -1895.923062 -1744.653233
80170    gdb_80171               CC1C2C(O)C2NC1=O       2.35468    1.681850    1.385470   3.4084   70.93 -0.2418  0.0227  0.2645  1008.4282  0.148274 -439.110767 -439.102367 -439.101423 -439.143573  32.167 -1766.223854 -1776.950493 -1787.026405 -1643.676367
80171    gdb_80172               CC1C2C(O)C2OC1=N       2.31430    1.758230    1.432510   3.0534   71.93 -0.2479  0.0278  0.2757   995.1344  0.147901 -439.083634 -439.075283 -439.074339 -439.116424  31.790 -1749.197653 -1759.955040 -1770.030952 -1626.640125
80172    gdb_80173               CC1C2C(O)C2OC1=O       2.33280    1.773310    1.445250   3.8693   67.05 -0.2662  0.0123  0.2785   972.7286  0.135911 -458.986945 -458.978855 -458.977911 -459.019427  30.711 -1700.795374 -1710.827987 -1720.310903 -1584.782137
80173    gdb_80174             CC1C2CC(=O)C(C)C12       2.16327    1.627250    1.367730   2.7151   81.33 -0.2367 -0.0133  0.2234  1088.3812  0.182626 -387.119150 -387.110336 -387.109392 -387.152265  34.096 -2056.421667 -2069.555430 -2081.410330 -1914.575767
80174    gdb_80175             CC1C2CC(=O)C(C)N12       2.19310    1.698490    1.405370   1.8546   77.97 -0.2201 -0.0205  0.1997  1049.3949  0.170625 -403.155009 -403.146340 -403.145396 -403.187936  33.394 -1930.319340 -1942.654912 -1953.916816 -1794.732843
80175    gdb_80176             CC1C2CC(=O)C(O)C12       2.22641    1.672820    1.430520   2.5726   74.21 -0.2481 -0.0291  0.2190  1024.5065  0.159221 -423.043794 -423.035338 -423.034394 -423.076675  32.529 -1872.801866 -1884.382544 -1895.051452 -1743.924067
80176    gdb_80177             CC1C2CC(=O)N(C)C12       2.37382    1.573500    1.314050   3.5705   79.30 -0.2250  0.0334  0.2584  1085.2507  0.171755 -403.186592 -403.177804 -403.176860 -403.219980  32.992 -1950.137957 -1962.398856 -1973.660760 -1814.840742
80177    gdb_80178             CC1C2NC(=O)C(C)C12       2.26825    1.620080    1.361810   3.5185   78.22 -0.2344  0.0286  0.2630  1067.6703  0.172195 -403.187904 -403.179298 -403.178354 -403.220820  33.254 -1950.961249 -1963.336354 -1974.598258 -1815.367849
80178    gdb_80179             CC1C2NC(=O)C(O)C12       2.34521    1.675850    1.427130   3.2887   71.07 -0.2416  0.0132  0.2548  1000.7685  0.149074 -439.112430 -439.104281 -439.103337 -439.144945  31.512 -1767.267402 -1778.151546 -1788.227458 -1644.537309
80179    gdb_80180             CC1C2NC(=O)N(C)C12       2.40545    1.615170    1.361700   3.7419   75.40 -0.2185  0.0617  0.2802  1049.1363  0.160223 -419.242645 -419.233765 -419.232821 -419.276304  32.732 -1836.707548 -1848.021535 -1858.690443 -1707.957761
80180    gdb_80181             CC1C2OC(=N)C(C)C12       2.25027    1.660980    1.386490   2.8047   79.13 -0.2461  0.0269  0.2730  1060.5563  0.171781 -403.160283 -403.151756 -403.150811 -403.193128  32.968 -1933.628823 -1946.053501 -1957.314778 -1797.990870
80181    gdb_80182             CC1C2OC(=N)C(O)C12       2.32935    1.708100    1.441350   2.2455   71.99 -0.2567  0.0125  0.2693   997.9572  0.148452 -439.085004 -439.076839 -439.075895 -439.117612  31.413 -1750.057340 -1760.931444 -1771.007356 -1627.385606
80182    gdb_80183             CC1C2OC(=O)C(C)C12       2.28252    1.656310    1.382040   4.0472   74.19 -0.2661  0.0107  0.2768  1043.7405  0.159568 -423.062908 -423.054506 -423.053561 -423.095729  32.024 -1884.796073 -1896.410637 -1907.078917 -1755.880624
80183    gdb_80184             CC1C2OC(=O)C(N)C12       2.29064    1.675650    1.398490   5.0892   70.69 -0.2446  0.0050  0.2496  1016.5527  0.148578 -439.101212 -439.092853 -439.091909 -439.134080  31.698 -1760.228006 -1770.980373 -1781.056285 -1637.719424
80184    gdb_80185             CC1C2OC(=O)C(O)C12       2.35394    1.710880    1.442270   3.0366   67.16 -0.2674 -0.0042  0.2632   979.8071  0.136196 -458.985441 -458.977398 -458.976453 -459.018002  30.503 -1699.851600 -1709.913707 -1719.395995 -1583.887937
80185    gdb_80186             CC1C2OC(=O)N(C)C12       2.45098    1.632370    1.363490   4.6803   71.68 -0.2352  0.0564  0.2916  1031.4447  0.147930 -439.119123 -439.110574 -439.109629 -439.152524  31.225 -1771.467320 -1782.100460 -1792.175744 -1649.293200
80186    gdb_80187               CN1C2C(O)C2CC1=O       2.46403    1.603950    1.320810   3.3323   71.99 -0.2339  0.0250  0.2588  1034.8823  0.147894 -439.108063 -439.099485 -439.098541 -439.141305  31.856 -1764.527070 -1775.142012 -1785.217924 -1642.253176
80187    gdb_80188               CN1C2C(O)C2NC1=O       2.53043    1.661740    1.362320   3.5492   68.36 -0.2231  0.0570  0.2800   995.8938  0.136807 -455.163694 -455.155358 -455.154414 -455.196627  31.211 -1650.831852 -1660.709471 -1670.192387 -1534.741432
80188    gdb_80189               CN1C2C(O)C2OC1=O       2.48467    1.750190    1.442120   4.1074   64.31 -0.2387  0.0494  0.2881   955.3016  0.124397 -475.040174 -475.031996 -475.031052 -475.073098  29.844 -1585.592879 -1594.681092 -1603.571012 -1476.234375
80189    gdb_80190             CN1C2CC(=O)C(O)C12       2.30578    1.720410    1.439400   1.9924   71.11 -0.2351 -0.0355  0.1996   991.4900  0.147233 -439.075117 -439.066807 -439.065863 -439.107803  31.693 -1743.853159 -1754.636273 -1764.712185 -1621.230370
80190    gdb_80191               NC1C2C(O)C2OC1=O       2.35304    1.803180    1.463560   4.9805   63.53 -0.2412  0.0075  0.2486   943.6153  0.125155 -475.026647 -475.018737 -475.017793 -475.058967  30.199 -1577.104565 -1586.360950 -1595.250870 -1467.367046
80191    gdb_80192             OC1C2CC(=O)C(O)C12       2.30181    1.758870    1.495260   3.9401   67.33 -0.2470 -0.0189  0.2282   958.9181  0.135776 -458.967410 -458.959394 -458.958450 -458.999654  31.124 -1688.536985 -1698.616035 -1708.098951 -1572.374402
80192    gdb_80193             OC1C2NC(=O)C(O)C12       2.35812    1.794630    1.462080   5.4983   63.94 -0.2358  0.0174  0.2532   940.5338  0.125422 -475.032748 -475.024941 -475.023997 -475.064872  30.320 -1580.932997 -1590.254016 -1599.143936 -1471.072486
80193    gdb_80194             OC1C2OC(=N)C(O)C12       2.41584    1.851090    1.506790   2.2639   64.69 -0.2498  0.0070  0.2568   922.1650  0.125615 -475.009985 -475.002594 -475.001650 -475.041679  29.252 -1566.649010 -1576.231072 -1585.120992 -1456.518670
80194    gdb_80195             OC1C2OC(=O)C(O)C12       2.38260    1.840410    1.488160   4.6889   59.79 -0.2594 -0.0020  0.2574   914.8908  0.112855 -494.907861 -494.900297 -494.899352 -494.939877  28.985 -1514.836219 -1523.421170 -1531.717466 -1411.645501
80195    gdb_80196              CC1C2CC(=O)C12C#C       2.15066    1.577500    1.198620   3.3639   81.94 -0.2397 -0.0168  0.2229  1107.5374  0.133705 -384.652551 -384.643845 -384.642901 -384.685767  32.934 -1764.311835 -1773.959158 -1783.442074 -1649.271237
80196    gdb_80197              CC1C2CC(=O)C12C#N       2.14299    1.590640    1.207920   5.6450   75.92 -0.2654 -0.0364  0.2290  1081.1974  0.123607 -400.757901 -400.749604 -400.748660 -400.790896  30.684 -1681.815736 -1690.830531 -1699.720451 -1573.013833
80197    gdb_80198              CC1C2NC(=O)C12C#C       2.22300    1.569090    1.218660   3.8822   77.86 -0.2437 -0.0003  0.2434  1080.2998  0.122918 -400.711164 -400.702723 -400.701779 -400.743994  31.983 -1652.487848 -1661.412281 -1670.302201 -1543.582406
80198    gdb_80199              CC1C2OC(=N)C12C#C       2.23506    1.599340    1.200540   2.6690   78.44 -0.2485  0.0076  0.2561  1083.2480  0.122383 -400.687406 -400.678960 -400.678016 -400.720295  31.940 -1637.579489 -1646.500785 -1655.390705 -1528.711070
80199    gdb_80200              CC1C2OC(=N)C12C#N       2.22559    1.616640    1.208210   4.8090   72.85 -0.2869 -0.0127  0.2743  1056.8814  0.112182 -416.791942 -416.783887 -416.782943 -416.824636  29.751 -1554.572599 -1562.850070 -1571.146994 -1451.959190
80200    gdb_80201              CC1C2OC(=O)C12C#C       2.24843    1.600710    1.199680   4.0199   73.43 -0.2578 -0.0095  0.2483  1066.3235  0.110407 -420.591094 -420.582819 -420.581875 -420.623897  30.884 -1589.413781 -1597.553828 -1605.850752 -1487.228960
80201    gdb_80202              CC1C2OC(=O)C12C#N       2.23893    1.616730    1.206490   4.8914   67.90 -0.3004 -0.0304  0.2701  1040.5501  0.100188 -436.694371 -436.686483 -436.685539 -436.726980  28.707 -1505.616857 -1513.110569 -1520.814497 -1409.687673
80202    gdb_80203              CC1N2CC(=O)C12C#C       2.23434    1.594610    1.203140   2.4272   78.43 -0.2412 -0.0309  0.2103  1082.1324  0.122014 -400.685883 -400.677392 -400.676448 -400.718840  31.987 -1636.623793 -1645.516851 -1654.406771 -1527.798045
80203    gdb_80204              CC1N2CC(=O)C12C#N       2.22473    1.608390    1.211220   5.2100   72.45 -0.2683 -0.0512  0.2172  1056.6426  0.111745 -416.788600 -416.780487 -416.779543 -416.821360  29.853 -1552.475464 -1560.716539 -1569.013463 -1449.903470
80204    gdb_80205              CN1C2CC(=O)C12C#C       2.23163    1.614490    1.228880   2.4556   78.47 -0.2374 -0.0284  0.2091  1069.3243  0.121708 -400.679452 -400.670900 -400.669956 -400.712546  32.017 -1632.588283 -1641.443062 -1650.332982 -1523.848503
80205    gdb_80206              CN1C2CC(=O)C12C#N       2.21929    1.629120    1.235500   5.4740   72.51 -0.2586 -0.0483  0.2103  1044.5948  0.111463 -416.783252 -416.775067 -416.774123 -416.816169  29.897 -1549.119546 -1557.315441 -1565.612365 -1446.646071
80206    gdb_80207              NC1C2NC(=N)C12C#N       2.22136    1.599640    1.220160   5.7141   74.27 -0.2473 -0.0086  0.2387  1047.6702  0.113998 -412.956574 -412.948510 -412.947566 -412.989140  30.352 -1497.005551 -1505.276747 -1513.573671 -1393.951630
80207    gdb_80208      [NH3+]C1C2[N-]C(=O)C12C#N       1.28097    0.853860    0.529020   6.3828   76.78 -0.2645 -0.0605  0.2040  1979.9614  0.095722 -432.846334 -432.834822 -432.833878 -432.889269  35.593 -1440.099897 -1445.318889 -1453.022817 -1350.290181
80208    gdb_80209              NC1C2OC(=N)C12C#N       2.26611    1.624020    1.194630   4.2637   70.56 -0.2561 -0.0153  0.2408  1034.9926  0.101426 -432.836948 -432.829127 -432.828183 -432.869313  29.348 -1434.210098 -1441.745226 -1449.449154 -1337.767612
80209    gdb_80210              NC1C2OC(=O)C12C#N       2.27301    1.631940    1.208370   5.7869   64.90 -0.2675 -0.0297  0.2378  1014.5151  0.088981 -452.736024 -452.728145 -452.727201 -452.768680  28.537 -1383.150318 -1389.760498 -1396.871430 -1293.628001
80210    gdb_80211              OC1C2CC(=O)C12C#C       2.24503    1.598260    1.215430   4.5089   74.68 -0.2416 -0.0144  0.2271  1053.3514  0.110166 -420.575321 -420.566962 -420.566018 -420.608155  31.572 -1579.516082 -1587.603418 -1595.900342 -1477.350714
80211    gdb_80212              OC1C2CC(=O)C12C#N       2.23837    1.605070    1.212210   4.5905   68.95 -0.2647 -0.0357  0.2290  1030.9582  0.100191 -436.682530 -436.674635 -436.673691 -436.715105  29.260 -1498.186523 -1505.675843 -1513.379771 -1402.236004
80212    gdb_80213              OC1C2NC(=N)C12C#N       2.29473    1.603610    1.235630   5.0429   69.80 -0.2613 -0.0103  0.2510  1019.7907  0.101355 -432.836285 -432.828431 -432.827487 -432.868696  29.307 -1433.794059 -1441.308479 -1449.012407 -1337.380439
80213    gdb_80214              OC1C2NC(=O)C12C#C       2.32037    1.580680    1.228500   3.4676   70.62 -0.2475 -0.0038  0.2437  1029.7433  0.099441 -436.634711 -436.626614 -436.625670 -436.667236  30.565 -1468.179670 -1475.542233 -1483.246161 -1372.197776
80214    gdb_80215              OC1C2OC(=N)C12C#C       2.30911    1.617670    1.196130   2.3968   71.38 -0.2467 -0.0006  0.2461  1037.3102  0.098952 -436.608941 -436.600959 -436.600015 -436.641349  30.459 -1452.008763 -1459.443489 -1467.147417 -1355.953450
80215    gdb_80216              OC1C2OC(=N)C12C#N       2.29972    1.634480    1.203510   4.7582   65.96 -0.2787 -0.0209  0.2578  1011.3072  0.088677 -452.712577 -452.704972 -452.704028 -452.744802  28.309 -1368.437114 -1375.219231 -1382.330163 -1278.644341
80216    gdb_80217              OC1C2OC(=O)C12C#C       2.32727    1.616770    1.196600   3.4068   66.51 -0.2560 -0.0184  0.2376  1020.1164  0.086986 -456.512884 -456.505073 -456.504128 -456.545227  29.379 -1404.003069 -1410.656547 -1417.766852 -1314.644533
80217    gdb_80218              OC1C2OC(=O)C12C#N       2.31671    1.632640    1.202690   4.4246   61.19 -0.2920 -0.0394  0.2526   994.8997  0.076698 -472.615240 -472.607804 -472.606859 -472.647399  27.240 -1319.628209 -1325.627823 -1332.145131 -1236.531585
80218    gdb_80219              CC1C2CC(=O)C12C=O       2.08570    1.602600    1.186010   3.0814   75.30 -0.2454 -0.0393  0.2061  1100.2933  0.134075 -421.832908 -421.824274 -421.823330 -421.866365  31.561 -1740.811622 -1750.503499 -1759.986415 -1625.666231
80219    gdb_80220              CC1C2NC(=O)C12C=O       2.24094    1.558810    1.227210   6.0545   71.63 -0.2529 -0.0331  0.2198  1068.8784  0.123032 -437.887799 -437.879386 -437.878441 -437.921026  30.670 -1626.652048 -1635.593423 -1644.482716 -1517.739703
80220    gdb_80221              CC1C2OC(=N)C12C=O       2.20657    1.604390    1.188220   2.3188   72.39 -0.2608 -0.0420  0.2188  1076.1506  0.122662 -437.868986 -437.860594 -437.859650 -437.902121  30.625 -1614.846721 -1623.801274 -1632.691194 -1505.876645
80221    gdb_80222              CC1C2OC(=O)C12C=O       2.29157    1.575760    1.209960   5.5840   67.65 -0.2654 -0.0424  0.2230  1054.7692  0.110518 -457.767731 -457.759484 -457.758539 -457.800906  29.599 -1563.579236 -1571.736225 -1580.032521 -1461.371825
80222    gdb_80223              CC1N2CC(=O)C12C=O       2.27123    1.556600    1.217250   4.5706   72.02 -0.2518 -0.0426  0.2092  1071.6156  0.121949 -437.862537 -437.854008 -437.853063 -437.895993  30.824 -1610.799915 -1619.668500 -1628.557792 -1502.031270
80223    gdb_80224              CN1C2CC(=O)C12C=O       2.25898    1.592230    1.232410   4.8099   71.86 -0.2391 -0.0408  0.1983  1060.2680  0.121906 -437.857319 -437.848794 -437.847850 -437.890750  30.782 -1607.525573 -1616.396668 -1625.286588 -1498.741241
80224    gdb_80225              OC1C2CC(=O)C12C=O       2.13365    1.615210    1.192940   3.3321   68.54 -0.2512 -0.0411  0.2101  1053.8203  0.110153 -457.753974 -457.745510 -457.744566 -457.787304  30.515 -1554.946594 -1562.967414 -1571.264338 -1452.836447
80225    gdb_80226              OC1C2NC(=O)C12C=O       2.30987    1.575590    1.214120   2.5491   64.31 -0.2571 -0.0454  0.2116  1023.0744  0.099617 -473.814098 -473.806019 -473.805074 -473.846938  29.328 -1444.070774 -1451.444005 -1459.147305 -1348.030522
80226    gdb_80227              OC1C2OC(=N)C12C=O       2.28211    1.621630    1.192390   2.6185   65.56 -0.2606 -0.0451  0.2155  1028.2711  0.099140 -473.789943 -473.781979 -473.781035 -473.822655  29.209 -1428.913294 -1436.358688 -1444.062616 -1332.792720
80227    gdb_80228              OC1C2OC(=O)C12C=O       2.36746    1.589410    1.205980   4.9618   60.83 -0.2686 -0.0468  0.2217  1008.6234  0.087042 -493.688637 -493.680826 -493.679882 -493.721371  28.154 -1377.613806 -1384.266656 -1391.377588 -1288.244602
80228    gdb_80229              CC1C2CC(=O)C1C2=O       2.21047    1.768470    1.323490   3.5039   72.79 -0.2426 -0.0371  0.2055  1014.7477  0.136018 -421.850769 -421.843057 -421.842113 -421.882892  29.896 -1752.019561 -1762.290001 -1771.772917 -1636.037072
80229    gdb_80230              CC1C2NC(=O)C1C2=O       2.17226    1.865530    1.321130   3.6698   69.72 -0.2389 -0.0277  0.2112   994.4515  0.124862 -437.909674 -437.902058 -437.901113 -437.941645  29.386 -1640.378807 -1649.820307 -1658.709600 -1530.678311
80230    gdb_80231              CC1C2OC(=N)C1C2=O       2.29732    1.821500    1.337570   3.2824   71.03 -0.2461 -0.0355  0.2106   989.3262  0.124698 -437.886942 -437.879428 -437.878483 -437.918863  28.963 -1626.114272 -1635.619779 -1644.509071 -1516.382401
80231    gdb_80232              CC1C2OC(=O)C1C2=O       2.31049    1.829310    1.339930   4.0917   65.91 -0.2614 -0.0436  0.2178   970.1516  0.112594 -457.788793 -457.781448 -457.780504 -457.820612  27.964 -1576.795830 -1585.518833 -1593.815757 -1473.737517
80232    gdb_80233              CN1C2CC(=O)C1C2=O       2.68593    1.524010    1.342100   2.9421   70.49 -0.2419 -0.0418  0.2001  1005.5206  0.123754 -437.878454 -437.870779 -437.869835 -437.910546  29.367 -1620.787976 -1630.192453 -1639.082373 -1511.163409
80233    gdb_80234              OC1C2CC(=O)C1C2=O       2.28821    1.800220    1.352920   3.0638   65.59 -0.2450 -0.0418  0.2032   958.5561  0.112396 -457.775846 -457.768437 -457.767492 -457.807669  28.639 -1568.671471 -1577.354313 -1585.650610 -1465.615668
80234    gdb_80235              OC1C2NC(=O)C1C2=O       2.39006    1.795940    1.356260   5.0576   62.67 -0.2446 -0.0344  0.2102   938.4849  0.100924 -473.829696 -473.822273 -473.821328 -473.861459  28.388 -1453.858659 -1461.643536 -1469.346836 -1357.142580
80235    gdb_80236              OC1C2OC(=N)C1C2=O       2.33988    1.852480    1.357130   2.0795   63.67 -0.2515 -0.0515  0.2000   938.5338  0.101056 -473.809672 -473.802487 -473.801543 -473.841295  27.716 -1441.293419 -1449.227643 -1456.931571 -1344.489488
80236    gdb_80237              OC1C2OC(=O)C1C2=O       2.35536    1.859910    1.359820   2.6245   58.65 -0.2685 -0.0593  0.2092   919.4303  0.089090 -493.711384 -493.704433 -493.703489 -493.742833  26.597 -1391.887753 -1399.080261 -1406.191193 -1301.712200
80237    gdb_80238               CC1C2C(C)N1CC2=O       2.59967    1.428480    1.243240   2.3219   79.47 -0.2143 -0.0079  0.2064  1119.1460  0.171336 -403.128216 -403.119579 -403.118635 -403.162194  32.785 -1913.506492 -1925.862144 -1937.124048 -1778.579507
80238    gdb_80239               CC1C2CC(=O)C1C2C       2.25900    1.575300    1.253930   3.1893   82.55 -0.2288 -0.0029  0.2260  1127.8172  0.183270 -387.106834 -387.098387 -387.097443 -387.139429  33.386 -2048.693266 -2062.057325 -2073.912225 -1906.521062
80239    gdb_80240               CC1C2CC(=O)C1C2O       2.29990    1.598000    1.272130   2.1441   75.29 -0.2324 -0.0089  0.2235  1070.6419  0.159705 -423.032075 -423.023961 -423.023017 -423.064325  32.142 -1865.448088 -1877.243374 -1887.912282 -1736.174331
80240    gdb_80241               CC1C2CC(=O)C1N2C       2.26789    1.774400    1.325540   2.4241   79.12 -0.2131 -0.0121  0.2009  1058.9909  0.171175 -403.139075 -403.130694 -403.129750 -403.171677  32.665 -1920.320612 -1932.836907 -1944.098811 -1784.530174
80241    gdb_80242               CC1C2NC(=O)C1C2C       2.41126    1.568380    1.256870   3.8401   78.97 -0.2349  0.0235  0.2584  1102.5332  0.171989 -403.165905 -403.157530 -403.156586 -403.198353  32.969 -1937.156679 -1949.676738 -1960.938642 -1801.269605
80242    gdb_80243               CC1C2NC(=O)C1C2O       2.42432    1.603310    1.279740   4.1636   71.77 -0.2408  0.0206  0.2614  1044.5973  0.148423 -439.091529 -439.083466 -439.082522 -439.123638  31.764 -1754.151836 -1765.089946 -1775.165858 -1631.166975
80243    gdb_80244               CC1C2OC(=N)C1C2C       2.37236    1.619210    1.263940   3.1707   80.55 -0.2504  0.0335  0.2839  1100.8797  0.171988 -403.148834 -403.140558 -403.139614 -403.181268  32.501 -1926.444472 -1939.026655 -1950.288559 -1790.548613
80244    gdb_80245               CC1C2OC(=N)C1C2O       2.39750    1.651290    1.288610   3.3285   73.18 -0.2485  0.0277  0.2762  1042.5176  0.148432 -439.073125 -439.065177 -439.064233 -439.105206  31.243 -1742.603161 -1753.613434 -1763.689346 -1619.600729
80245    gdb_80246               CC1C2OC(=O)C1C2C       2.38336    1.624000    1.264580   4.4985   75.17 -0.2582  0.0156  0.2738  1081.4099  0.159866 -423.050528 -423.042410 -423.041466 -423.082882  31.518 -1877.027511 -1888.820288 -1899.489196 -1747.819015
80246    gdb_80247               CC1C2OC(=O)C1C2O       2.40322    1.658510    1.288760   4.2214   67.95 -0.2601  0.0103  0.2703  1023.3838  0.136328 -458.974870 -458.967082 -458.966137 -459.006870  30.248 -1693.218202 -1703.440324 -1712.922612 -1576.902507
80247    gdb_80248               CN1C2CC(=O)C1C2O       2.75469    1.430620    1.283680   2.7688   72.74 -0.2097 -0.0112  0.1985  1057.3366  0.147166 -439.053002 -439.044854 -439.043909 -439.085295  31.732 -1729.975797 -1740.860568 -1750.935853 -1607.106397
80248    gdb_80249               OC1C2CC(=O)C1C2O       2.39126    1.615300    1.296400   2.7970   68.08 -0.2317 -0.0068  0.2249  1016.6905  0.136111 -458.959367 -458.951502 -458.950558 -458.991390  30.951 -1683.489930 -1693.663734 -1703.146650 -1567.188667
80249    gdb_80250               OC1C2NC(=O)C1C2O       2.53486    1.613920    1.308320   3.9167   64.55 -0.2405  0.0184  0.2590   990.6293  0.124953 -475.017285 -475.009526 -475.008582 -475.049130  30.411 -1571.229825 -1580.580964 -1589.470884 -1461.194240
80250    gdb_80251               OC1C2OC(=N)C1C2O       2.47511    1.663280    1.308320   3.3705   65.81 -0.2536  0.0171  0.2707   991.5939  0.125078 -474.999496 -474.991926 -474.990982 -475.031234  29.850 -1560.067068 -1569.536806 -1578.426726 -1449.964339
80251    gdb_80252               OC1C2OC(=O)C1C2O       2.49025    1.669540    1.303620   3.3190   60.68 -0.2684 -0.0015  0.2669   973.1228  0.112986 -494.901448 -494.894065 -494.893120 -494.933081  28.820 -1510.812004 -1519.510533 -1527.806830 -1407.380950
80252    gdb_80253              CC1C2CC(=O)C1C=C2       2.14950    1.981080    1.522800   2.8833   78.82 -0.2221 -0.0174  0.2048   974.8001  0.161109 -385.921853 -385.914451 -385.913507 -385.953346  30.252 -1932.958643 -1945.201344 -1955.870252 -1803.465886
80253    gdb_80254              CC1C2NC(=O)C1C=C2       2.22340    2.008380    1.528600   3.5835   75.04 -0.2297 -0.0129  0.2168   952.0140  0.150216 -401.983587 -401.976349 -401.975405 -402.014841  29.622 -1823.093113 -1834.549544 -1844.625456 -1699.827755
80254    gdb_80255              CC1C2OC(=N)C1C=C2       2.21893    2.077100    1.556920   2.9838   76.54 -0.2498 -0.0123  0.2375   944.1733  0.149966 -401.964503 -401.957316 -401.956372 -401.995764  29.288 -1811.117731 -1822.606166 -1832.682078 -1687.856765
80255    gdb_80256              CC1C2OC(=O)C1C=C2       2.22470    2.087610    1.559150   4.2668   71.22 -0.2472 -0.0223  0.2249   925.9724  0.137816 -421.865429 -421.858399 -421.857455 -421.896604  28.326 -1761.218843 -1771.917244 -1781.400160 -1644.641476
80256    gdb_80257              CN1C2CC(=O)C1C=C2       2.25394    2.003380    1.571490   2.3210   75.60 -0.2087 -0.0218  0.1869   939.1744  0.149073 -401.950593 -401.943293 -401.942348 -401.981992  29.559 -1802.389081 -1813.806607 -1823.881891 -1679.214712
80257    gdb_80258              OC1C2CC(=O)C1C=C2       2.22983    2.004200    1.561310   2.9891   71.76 -0.2229 -0.0178  0.2051   921.2137  0.137588 -421.849511 -421.842376 -421.841432 -421.880761  28.992 -1751.230154 -1761.862667 -1771.345583 -1634.699851
80258    gdb_80259              OC1C2NC(=O)C1C=C2       2.28038    2.033980    1.565180   4.9118   68.31 -0.2298 -0.0135  0.2163   901.5145  0.126476 -437.907869 -437.900837 -437.899893 -437.938960  28.489 -1639.246153 -1649.054119 -1657.944039 -1528.993449
80259    gdb_80260              OC1C2OC(=N)C1C=C2       2.29278    2.078140    1.582840   2.5185   69.55 -0.2553 -0.0189  0.2364   895.8476  0.126558 -437.892190 -437.885362 -437.884418 -437.923131  27.920 -1629.407440 -1639.343417 -1648.233337 -1519.060610
80260    gdb_80261              OC1C2OC(=O)C1C=C2       2.29907    2.089710    1.585300   3.5703   64.32 -0.2559 -0.0293  0.2266   877.5696  0.114531 -457.792710 -457.786101 -457.785157 -457.823500  26.841 -1579.253783 -1588.438632 -1596.735556 -1475.549763
80261    gdb_80262              CC1C2C=CC(=O)CN12       2.65011    1.531610    1.373580   3.2649   79.26 -0.2180 -0.0566  0.1613  1022.5513  0.148467 -401.952958 -401.945049 -401.944105 -401.985358  30.557 -1803.873139 -1814.908513 -1824.984425 -1681.326907
80262    gdb_80263              CC1C2CC(=O)C=CC12       2.59344    1.469680    1.342680   3.7195   82.16 -0.2331 -0.0482  0.1849  1061.2843  0.160455 -385.919234 -385.911145 -385.910201 -385.951904  31.345 -1931.315197 -1943.126799 -1953.795707 -1802.561018
80263    gdb_80264              CC1C2CC(=O)C=CN12       3.15015    1.340370    1.192400   3.9938   80.50 -0.2263 -0.0450  0.1814  1092.7154  0.148684 -401.958507 -401.950605 -401.949660 -401.991105  30.450 -1807.355187 -1818.394953 -1828.470237 -1684.933201
80264    gdb_80265              CC1C2NC(=O)C=CC12       2.77616    1.469590    1.320050   4.2328   78.12 -0.2329 -0.0317  0.2011  1044.5528  0.149717 -401.986193 -401.978279 -401.977334 -402.018585  30.721 -1824.728401 -1835.760637 -1845.835921 -1702.177148
80265    gdb_80266              CC1C2OC(=N)C=CC12       2.75828    1.522810    1.359630   4.0818   80.45 -0.2359 -0.0358  0.2001  1031.4035  0.149200 -401.952569 -401.944695 -401.943750 -401.985058  30.445 -1803.629038 -1814.686375 -1824.761659 -1681.138654
80266    gdb_80267              CC1C2OC(=O)C=CC12       2.77101    1.524500    1.363630   4.8301   74.62 -0.2573 -0.0472  0.2101  1010.7291  0.136942 -421.857561 -421.849862 -421.848917 -421.889807  29.520 -1756.281602 -1766.560199 -1776.042488 -1640.376297
80267    gdb_80268              CN1C2CC(=O)C=CC12       2.69990    1.516910    1.365550   2.4842   79.11 -0.2320 -0.0589  0.1731  1020.9279  0.148463 -401.950168 -401.942264 -401.941320 -401.982535  30.493 -1802.122389 -1813.160900 -1823.236812 -1679.555449
80268    gdb_80269              OC1C2CC(=O)C=CC12       2.66026    1.585140    1.422440   4.5855   75.25 -0.2299 -0.0439  0.1860   982.0634  0.136955 -421.843416 -421.835756 -421.834811 -421.875487  29.933 -1747.405487 -1757.708557 -1767.190846 -1631.390368
80269    gdb_80270              OC1C2NC(=O)C=CC12       2.88923    1.525630    1.343520   3.7608   71.15 -0.2405 -0.0374  0.2030   984.8515  0.126042 -437.908170 -437.900655 -437.899711 -437.940137  29.325 -1639.435033 -1648.939912 -1657.829832 -1529.732028
80270    gdb_80271              OC1C2OC(=N)C=CC12       2.80617    1.632750    1.429800   3.1337   73.16 -0.2391 -0.0375  0.2016   956.5639  0.125496 -437.874801 -437.867300 -437.866356 -437.906914  29.086 -1618.495686 -1628.009350 -1636.899270 -1508.884296
80271    gdb_80272              OC1C2OC(=O)C=CC12       2.83102    1.627810    1.431160   4.1280   67.52 -0.2584 -0.0486  0.2097   938.0103  0.113091 -457.779442 -457.772021 -457.771077 -457.811454  28.263 -1570.927993 -1579.603305 -1587.900229 -1467.990790
80272    gdb_80273               CC12CC(=N)OC1C2O       2.57347    1.531780    1.282180   3.2597   72.78 -0.2431  0.0289  0.2720  1059.2581  0.147235 -439.087204 -439.078688 -439.077744 -439.120129  32.389 -1751.437860 -1762.091708 -1772.167620 -1628.965046
80273    gdb_80274               CC12CC(=O)CC1C2O       2.49804    1.479100    1.282180   3.5745   75.09 -0.2346 -0.0061  0.2285  1081.8105  0.158361 -423.048311 -423.039706 -423.038762 -423.081243  33.327 -1875.636324 -1887.123503 -1897.792411 -1746.790528
80274    gdb_80275               CC12CC(=O)NC1C2O       2.51658    1.505960    1.241430   3.5338   71.67 -0.2409  0.0251  0.2661  1071.6719  0.147323 -439.114552 -439.105881 -439.104937 -439.147687  32.929 -1768.598976 -1779.155560 -1789.231472 -1646.257939
80275    gdb_80276               CC12CC(=O)OC1C2O       2.59492    1.535390    1.287420   4.1035   67.76 -0.2614  0.0133  0.2747  1037.0542  0.135209 -458.990741 -458.982483 -458.981539 -459.023374  31.331 -1703.177398 -1713.104590 -1722.587506 -1587.258915
80276    gdb_80277               CC12NC(=N)OC1C2O       2.58001    1.606730    1.325300   3.4484   69.51 -0.2243  0.0493  0.2736  1020.8980  0.135758 -455.140467 -455.131986 -455.131042 -455.173286  32.112 -1636.256700 -1646.043331 -1655.526247 -1520.094744
80277    gdb_80278               CC12NC(=O)CC1C2O       2.42327    1.534990    1.273520   3.6927   71.85 -0.2404  0.0246  0.2650  1064.2548  0.147511 -439.116560 -439.107996 -439.107052 -439.149508  32.818 -1769.859014 -1780.482741 -1790.558653 -1647.400633
80278    gdb_80279               CC12NC(=O)NC1C2O       2.52176    1.587410    1.277420   3.7842   68.14 -0.2302  0.0547  0.2850  1033.6589  0.136246 -455.172145 -455.163716 -455.162772 -455.204676  32.435 -1656.134930 -1665.954191 -1675.437107 -1539.792252
80279    gdb_80280               CC12NC(=O)OC1C2O       2.52764    1.589710    1.302300   5.1321   64.44 -0.2484  0.0431  0.2915  1014.0722  0.123873 -475.046279 -475.038102 -475.037158 -475.078762  30.937 -1589.423821 -1598.512662 -1607.402582 -1479.788586
80280    gdb_80281               CC12OC(=N)CC1C2O       2.42379    1.608790    1.332650   3.3895   72.85 -0.2436  0.0290  0.2726  1042.6745  0.147095 -439.091314 -439.082716 -439.081772 -439.124436  32.476 -1754.016922 -1764.619314 -1774.695226 -1631.667727
80281    gdb_80282               CC12OC(=N)NC1C2O       2.48143    1.644520    1.296030   3.5760   69.63 -0.2295  0.0513  0.2808  1028.7849  0.135835 -455.140583 -455.132295 -455.131351 -455.173065  32.021 -1636.329491 -1646.237231 -1655.720147 -1519.956065
80282    gdb_80283               CC12OC(=N)OC1C2O       2.54615    1.658830    1.365640   3.8331   65.76 -0.2468  0.0483  0.2952   992.6149  0.123238 -475.015055 -475.006834 -475.005890 -475.047769  30.724 -1569.830480 -1578.891710 -1587.781630 -1460.340200
80283    gdb_80284               CC12OC(=O)CC1C2O       2.43581    1.611580    1.331320   5.1829   68.24 -0.2626  0.0168  0.2793  1025.1008  0.135220 -458.992207 -458.984032 -458.983087 -459.024694  31.299 -1704.097326 -1714.076602 -1723.558890 -1588.087227
80284    gdb_80285               CC12OC(=O)NC1C2O       2.52148    1.642470    1.349310   5.6465   64.81 -0.2448  0.0428  0.2876   995.7227  0.124015 -475.048443 -475.040345 -475.039401 -475.080756  30.839 -1590.781751 -1599.920164 -1608.810084 -1481.039839
80285    gdb_80286               CC12OC(=O)OC1C2O       2.55378    1.673150    1.362190   5.4368   60.95 -0.2731  0.0389  0.3120   973.7349  0.111461 -494.923335 -494.915399 -494.914455 -494.955722  29.455 -1524.546293 -1532.897810 -1541.194734 -1421.588382
80286    gdb_80287               CC1C2CC(=N)OC12C       2.31726    1.574000    1.298200   3.0851   80.24 -0.2421  0.0288  0.2710  1101.7054  0.170859 -403.168647 -403.159857 -403.158912 -403.201825  33.679 -1938.877308 -1951.136952 -1962.398228 -1803.448316
80287    gdb_80288               CC1C2CC(=O)CC12C       2.34241    1.460890    1.234050   2.8111   82.17 -0.2381 -0.0141  0.2240  1145.1091  0.181913 -387.123112 -387.114167 -387.113223 -387.156361  34.661 -2058.907857 -2071.959417 -2083.814317 -1917.146044
80288    gdb_80289               CC1C2CC(=O)CC12O       2.36761    1.474410    1.242320   2.5721   74.73 -0.2398 -0.0176  0.2222  1096.6105  0.158170 -423.046120 -423.037434 -423.036490 -423.079148  33.583 -1874.261451 -1885.697803 -1896.366711 -1745.475897
80289    gdb_80290               CC1C2CC(=O)NC12C       2.33398    1.517310    1.253540   3.7766   79.26 -0.2321  0.0321  0.2643  1117.1850  0.171258 -403.194242 -403.185415 -403.184471 -403.227369  34.012 -1954.938401 -1967.174827 -1978.436731 -1819.477406
80290    gdb_80291               CC1C2CC(=O)OC12C       2.32670    1.576840    1.292900   4.1673   75.26 -0.2626  0.0129  0.2755  1084.0242  0.158707 -423.071575 -423.062974 -423.062030 -423.104577  32.709 -1890.234693 -1901.724383 -1912.393291 -1761.432823
80291    gdb_80292               CC1C2NC(=O)CC12C       2.41450    1.488270    1.225250   3.6903   79.06 -0.2335  0.0309  0.2644  1123.4952  0.171321 -403.192359 -403.183545 -403.182600 -403.225492  33.931 -1953.756802 -1966.001385 -1977.262661 -1818.299571
80292    gdb_80293               CC1C2NC(=O)CC12O       2.44826    1.498420    1.231430   3.5986   71.77 -0.2366  0.0268  0.2634  1076.4380  0.147618 -439.114603 -439.106090 -439.105145 -439.147431  32.828 -1768.630979 -1779.286709 -1789.361994 -1646.097297
80293    gdb_80294               CC1C2NC(=O)NC12C       2.41930    1.562510    1.279070   4.0003   75.21 -0.2275  0.0552  0.2827  1080.3780  0.160004 -419.251144 -419.242360 -419.241416 -419.284109  33.661 -1842.040747 -1853.414975 -1864.083883 -1712.855469
80294    gdb_80295               CC1C2NC(=O)OC12C       2.40850    1.616530    1.308440   4.7413   71.67 -0.2462  0.0507  0.2969  1052.8278  0.147534 -439.129905 -439.121345 -439.120400 -439.162864  32.256 -1778.233122 -1788.859359 -1798.934644 -1655.781643
80295    gdb_80296               CC1C2OC(=N)CC12C       2.43435    1.516610    1.241920   3.0364   80.11 -0.2430  0.0278  0.2708  1118.3844  0.171023 -403.164744 -403.156014 -403.155070 -403.197827  33.561 -1936.428141 -1948.725434 -1959.987338 -1800.939535
80296    gdb_80297               CC1C2OC(=N)CC12O       2.48404    1.518640    1.249190   2.0495   72.71 -0.2399  0.0215  0.2615  1070.7899  0.147288 -439.086036 -439.077639 -439.076695 -439.118797  32.401 -1750.704929 -1761.433451 -1771.509363 -1628.129204
80297    gdb_80298               CC1C2OC(=N)OC12C       2.42631    1.639860    1.314540   4.1469   73.14 -0.2432  0.0560  0.2993  1052.9230  0.147024 -439.095873 -439.087411 -439.086467 -439.128779  31.946 -1756.877735 -1767.565469 -1777.641381 -1634.392999
80298    gdb_80299               CC1C2OC(=O)CC12C       2.43835    1.518090    1.236840   4.2616   75.02 -0.2646  0.0117  0.2763  1100.6580  0.158801 -423.067666 -423.059073 -423.058129 -423.100687  32.626 -1887.781760 -1899.276470 -1909.945378 -1758.991813
80299    gdb_80300               CC1C2OC(=O)CC12O       2.49128    1.518430    1.244000   3.0806   67.69 -0.2537  0.0053  0.2590  1053.2832  0.135022 -458.988579 -458.980313 -458.979369 -459.021284  31.489 -1701.820723 -1711.742896 -1721.225812 -1585.947421
80300    gdb_80301               CC1C2OC(=O)NC12C       2.44440    1.585340    1.279710   4.9399   71.64 -0.2457  0.0514  0.2971  1063.3448  0.147477 -439.127785 -439.119193 -439.118249 -439.160795  32.311 -1776.902803 -1787.508960 -1797.584872 -1654.483327
80301    gdb_80302               CC1C2OC(=O)OC12C       2.43390    1.645070    1.314240   5.0566   68.08 -0.2754  0.0404  0.3159  1033.6479  0.135136 -459.004587 -458.996321 -458.995377 -459.037386  30.748 -1711.865887 -1721.788060 -1731.270976 -1596.051571
80302    gdb_80303               CC1N2CC(=O)CC12C       2.38834    1.516020    1.249780   2.2316   78.64 -0.2236 -0.0218  0.2019  1111.3793  0.169943 -403.160667 -403.151859 -403.150915 -403.193819  33.942 -1933.869786 -1946.118135 -1957.380039 -1798.424479
80303    gdb_80304               CN1C2CC(=O)CC12C       2.48042    1.464530    1.257300   1.7442   79.00 -0.2315 -0.0204  0.2111  1110.7556  0.169743 -403.157840 -403.148980 -403.148036 -403.191040  33.973 -1932.095818 -1944.311536 -1955.573440 -1796.680631
80304    gdb_80305               OC1C2CC(=O)CC12O       2.51719    1.492530    1.290050   2.9503   67.70 -0.2378 -0.0107  0.2271  1034.0072  0.134693 -458.970611 -458.962323 -458.961379 -459.003228  32.174 -1690.545642 -1700.454009 -1709.936925 -1574.617119
80305    gdb_80306               OC1C2NC(=O)CC12O       2.55399    1.514870    1.249700   2.8852   64.43 -0.2394  0.0213  0.2607  1024.2420  0.123571 -475.036166 -475.027757 -475.026813 -475.069147  31.821 -1583.077823 -1592.021081 -1600.911001 -1473.755087
80306    gdb_80307               OC1C2OC(=N)CC12O       2.60118    1.543350    1.289840   2.8421   65.50 -0.2458  0.0243  0.2701  1012.1068  0.123461 -475.008221 -475.000014 -474.999070 -475.040856  31.262 -1565.542084 -1574.612099 -1583.502019 -1456.002230
80307    gdb_80308               OC1C2OC(=O)CC12O       2.62123    1.547520    1.294570   3.8711   60.55 -0.2603  0.0083  0.2686   990.0951  0.111404 -494.911522 -494.903559 -494.902614 -494.943890  30.219 -1517.133529 -1525.468104 -1533.764400 -1414.163695
80308    gdb_80309              CC1C2C=C(CN12)C#C       3.57355    1.143850    1.098700   1.2896   88.13 -0.2137 -0.0271  0.1865  1178.5079  0.147419 -364.765970 -364.757764 -364.756820 -364.798469  32.088 -1823.212339 -1834.061970 -1844.137882 -1700.984254
80309    gdb_80310              CC1C2C=C(CN12)C#N       3.56528    1.148650    1.103930   3.8559   81.46 -0.2368 -0.0520  0.1848  1149.7881  0.137252 -380.870822 -380.862999 -380.862055 -380.903140  29.903 -1740.403742 -1750.604528 -1760.087444 -1624.439451
80310    gdb_80311              CC1C2CC(=CC12)C#C       3.45671    1.117560    1.076780   0.8930   91.60 -0.2152 -0.0173  0.1979  1217.1043  0.159135 -348.729838 -348.721414 -348.720470 -348.762582  33.063 -1949.143355 -1960.745369 -1971.414277 -1820.691636
80311    gdb_80312              CC1C2CC(=CC12)C#N       3.45090    1.122700    1.082210   4.7554   84.82 -0.2461 -0.0414  0.2046  1187.5732  0.149083 -364.836091 -364.828074 -364.827130 -364.868623  30.804 -1867.213898 -1878.182128 -1888.258040 -1745.006520
80312    gdb_80313              CC1C2NC(=NC12)C#N       3.68118    1.183610    1.139470   5.0775   76.39 -0.2418 -0.0476  0.1942  1113.3469  0.125449 -396.935209 -396.927218 -396.926273 -396.967811  29.896 -1632.202992 -1641.409177 -1650.298469 -1522.794288
80313    gdb_80314              CC1C2OC(=NC12)C#C       3.64789    1.228400    1.166030   1.3578   78.32 -0.2397 -0.0342  0.2055  1103.6501  0.123632 -400.709734 -400.701726 -400.700782 -400.742359  30.234 -1651.590510 -1660.786655 -1669.676575 -1542.556429
80314    gdb_80315              CC1C2OC(=NC12)C#N       3.65252    1.231850    1.170370   4.9613   72.16 -0.2659 -0.0610  0.2049  1077.4660  0.113188 -416.809387 -416.801722 -416.800778 -416.841824  28.287 -1565.519493 -1574.041693 -1582.338617 -1462.744814
80315    gdb_80316              CN1C2CC(=CC12)C#N       3.60662    1.141120    1.113110   3.2903   81.36 -0.2432 -0.0530  0.1902  1143.8438  0.137170 -380.866684 -380.858847 -380.857903 -380.899015  29.899 -1737.807109 -1747.999111 -1757.482027 -1621.850976
80316    gdb_80317              NC1C2NC(=NC12)C#C       3.76280    1.203490    1.161550   2.7539   78.86 -0.2199 -0.0281  0.1918  1097.9977  0.125221 -396.877195 -396.869114 -396.868170 -396.909584  31.247 -1595.798685 -1604.948394 -1613.838314 -1486.256322
80317    gdb_80318              NC1C2NC(=NC12)C#N       3.74898    1.209150    1.166730   4.1367   73.03 -0.2372 -0.0531  0.1841  1070.9932  0.114689 -412.978901 -412.971127 -412.970183 -413.011175  29.363 -1511.015944 -1519.469118 -1527.766042 -1407.778791
80318    gdb_80319              OC1C2CC(=CC12)C#C       3.59544    1.140780    1.106840   1.3227   84.09 -0.2219 -0.0284  0.1935  1152.8605  0.135610 -384.653308 -384.645258 -384.644314 -384.685662  31.680 -1764.786859 -1774.845828 -1784.328744 -1649.205349
80319    gdb_80320              OC1C2CC(=CC12)C#N       3.59247    1.142820    1.109850   4.0592   77.49 -0.2476 -0.0529  0.1947  1125.9265  0.125340 -400.758337 -400.750602 -400.749658 -400.790600  29.581 -1682.089330 -1691.456785 -1700.346705 -1572.828091
80320    gdb_80321              OC1C2NC(=NC12)C#C       3.70399    1.251430    1.196890   1.6636   74.45 -0.2184 -0.0301  0.1883  1058.3055  0.112376 -416.756252 -416.748282 -416.747338 -416.788583  30.425 -1532.176803 -1540.507612 -1548.804536 -1429.335608
80321    gdb_80322              OC1C2NC(=NC12)C#N       3.70887    1.252890    1.200780   4.4670   68.68 -0.2401 -0.0518  0.1882  1033.8475  0.101945 -432.857517 -432.849888 -432.848944 -432.889667  28.474 -1447.117330 -1454.772940 -1462.476868 -1350.539930
80322    gdb_80323              OC1C2OC(=NC12)C#C       3.79860    1.260540    1.207520   0.8596   71.16 -0.2435 -0.0365  0.2071  1040.3775  0.100020 -436.630472 -436.622782 -436.621838 -436.662707  28.907 -1465.519659 -1473.137618 -1480.841546 -1369.355787
80323    gdb_80324              OC1C2OC(=NC12)C#N       3.80903    1.264700    1.212310   5.3746   65.11 -0.2703 -0.0617  0.2086  1014.3560  0.089524 -452.728737 -452.721414 -452.720470 -452.760730  26.979 -1378.577660 -1385.536734 -1392.647666 -1288.639305
80324    gdb_80325               CC12C(O)C1CC2C#C       2.17507    1.522410    1.363750   1.7329   81.29 -0.2466  0.0387  0.2853  1085.1220  0.157376 -385.828080 -385.818938 -385.817994 -385.861320  35.107 -1874.115242 -1885.266077 -1895.934985 -1745.718743
80325    gdb_80326               CC12C(O)C1CC2C#N       2.18299    1.545150    1.375170   4.1481   75.90 -0.2635  0.0257  0.2893  1058.0870  0.147287 -401.936889 -401.928172 -401.927227 -401.969904  32.899 -1793.789697 -1804.318043 -1814.393328 -1671.629383
80326    gdb_80327               CC12C(O)C1NC2C#N       2.19894    1.538070    1.336550   5.6771   72.52 -0.2438  0.0068  0.2506  1053.8946  0.135832 -417.966008 -417.957526 -417.956581 -417.998922  32.002 -1663.457961 -1673.244591 -1682.726879 -1547.611642
80327    gdb_80328               CC12C(O)C1OC2C#C       2.22347    1.540660    1.341900   1.9129   74.20 -0.2328  0.0094  0.2422  1058.0566  0.133158 -421.739317 -421.730476 -421.729531 -421.772477  33.407 -1682.082428 -1691.644410 -1701.126698 -1566.750666
80328    gdb_80329               CC12C(O)C1OC2C#N       2.23600    1.556100    1.355770   4.7956   68.91 -0.2552 -0.0121  0.2431  1030.8858  0.122761 -437.843696 -437.835187 -437.834242 -437.876682  31.431 -1598.977018 -1607.858153 -1616.747446 -1489.913444
80329    gdb_80330               CC1C2CC(C#C)C12C       2.08076    1.459950    1.299880   0.7891   88.86 -0.2460  0.0492  0.2953  1159.5897  0.180903 -349.900662 -349.891222 -349.890278 -349.934229  36.422 -2055.994333 -2068.735903 -2080.590803 -1914.688091
80330    gdb_80331               CC1C2CC(C#C)C12O       2.12153    1.462940    1.304370   0.9388   81.35 -0.2421  0.0460  0.2882  1115.8365  0.157242 -385.824342 -385.815175 -385.814230 -385.857662  35.314 -1871.769613 -1882.904760 -1893.573041 -1743.423315
80331    gdb_80332               CC1C2CC(C#N)C12C       2.08566    1.480370    1.316700   4.1660   83.40 -0.2663  0.0294  0.2958  1129.1156  0.170769 -366.009910 -366.000840 -365.999896 -366.043315  34.269 -1975.944265 -1988.028833 -1999.290737 -1840.913741
80332    gdb_80333               CC1C2CC(C#N)C12O       2.12489    1.484600    1.322440   3.2509   76.05 -0.2664  0.0261  0.2925  1085.0077  0.147109 -401.933289 -401.924519 -401.923575 -401.966407  33.123 -1791.530665 -1802.025753 -1812.101665 -1669.434984
80333    gdb_80334               CC1C2NC(C#C)C12O       2.14979    1.483250    1.315020   0.8341   77.96 -0.2181  0.0321  0.2502  1092.1207  0.145645 -401.856317 -401.847253 -401.846309 -401.889591  34.679 -1743.230042 -1753.540643 -1763.616555 -1621.232252
80334    gdb_80335               CC1C2NC(C#N)C12C       2.11195    1.500040    1.321790   4.8373   79.90 -0.2322  0.0156  0.2477  1107.4389  0.159044 -382.040923 -382.031921 -382.030976 -382.074324  33.751 -1846.801030 -1858.039089 -1868.707369 -1718.145370
80335    gdb_80336               CC1C2NC(C#N)C12N       2.13584    1.505060    1.344050   5.8312   76.48 -0.2178  0.0189  0.2366  1077.7806  0.147918 -398.084546 -398.075598 -398.074654 -398.117870  33.654 -1725.570684 -1735.953448 -1746.029360 -1603.244079
80336    gdb_80337               CC1C2NC(C#N)C12O       2.15395    1.503800    1.331220   3.8271   72.69 -0.2371  0.0118  0.2489  1062.3964  0.135407 -417.963780 -417.955105 -417.954161 -417.996857  32.564 -1662.059870 -1671.725392 -1681.208308 -1546.315835
80337    gdb_80338               CC1C2OC(C#C)C12C       2.14367    1.503970    1.313500   1.9087   81.57 -0.2332  0.0197  0.2529  1114.3763  0.156560 -385.815210 -385.805968 -385.805024 -385.848723  34.902 -1866.039201 -1877.127285 -1887.796193 -1737.814012
80338    gdb_80339               CC1C2OC(C#C)C12O       2.18806    1.506250    1.319540   2.2700   74.25 -0.2323  0.0153  0.2476  1070.0780  0.132979 -421.736959 -421.728060 -421.727116 -421.770107  33.717 -1680.602761 -1690.128348 -1699.611264 -1565.263470
80339    gdb_80340               CC1C2OC(C#N)C12C       2.14891    1.524820    1.331200   4.4349   76.21 -0.2559 -0.0018  0.2541  1084.5083  0.146218 -401.921019 -401.912122 -401.911178 -401.954370  32.882 -1783.831129 -1794.246524 -1804.322436 -1661.881658
80340    gdb_80341               CC1C2OC(C#N)C12N       2.17255    1.529260    1.351450   5.4271   72.70 -0.2331  0.0011  0.2342  1055.4286  0.135069 -417.964131 -417.955295 -417.954351 -417.997387  32.816 -1662.280126 -1671.844618 -1681.327534 -1546.648415
80341    gdb_80342               CC1C2OC(C#N)C12O       2.19185    1.529120    1.338660   3.7574   69.02 -0.2553 -0.0064  0.2490  1039.6834  0.122667 -437.842359 -437.833838 -437.832894 -437.875313  31.636 -1598.138039 -1607.011643 -1615.901563 -1489.054384
80342    gdb_80343               CC1N2CC(C#N)C12C       2.16664    1.505460    1.295590   2.4595   79.69 -0.2468  0.0196  0.2664  1106.5769  0.159015 -382.048423 -382.039475 -382.038531 -382.081747  33.501 -1851.507348 -1862.779292 -1873.448200 -1722.803369
80343    gdb_80344               CN1C2CC(C#N)C12C       2.18349    1.484920    1.357120   3.6455   80.42 -0.2470  0.0252  0.2723  1092.0988  0.158678 -382.044958 -382.036014 -382.035070 -382.078256  33.516 -1849.333029 -1860.607483 -1871.276391 -1720.612735
80344    gdb_80345               NC12C(O)C1CC2C#N       2.19790    1.553040    1.398180   5.1106   72.67 -0.2345  0.0278  0.2623  1029.3167  0.136288 -417.980618 -417.972024 -417.971080 -418.013458  32.664 -1672.625867 -1682.342216 -1691.825132 -1556.733112
80345    gdb_80346               NC12C(O)C1NC2C#N       2.22514    1.542530    1.358600   6.4964   69.16 -0.2293  0.0101  0.2394  1024.6592  0.124667 -434.009759 -434.001338 -434.000393 -434.042551  31.980 -1542.307935 -1551.243664 -1560.132956 -1432.762434
80346    gdb_80347               NC12C(O)C1OC2C#N       2.25876    1.559870    1.376600   5.6669   65.50 -0.2409 -0.0093  0.2315  1002.3388  0.111586 -453.887048 -453.878589 -453.877645 -453.919946  31.411 -1477.576617 -1485.599947 -1493.896871 -1374.835196
80347    gdb_80348               OC1C2CC(C#C)C12O       2.21530    1.524690    1.373770   1.2724   73.89 -0.2419  0.0341  0.2760  1040.3018  0.133666 -421.750806 -421.741937 -421.740993 -421.783822  33.980 -1689.291879 -1698.836290 -1708.319206 -1573.869756
80348    gdb_80349               OC1C2CC(C#N)C12O       2.22316    1.550030    1.382930   2.9159   68.59 -0.2670  0.0215  0.2885  1013.5063  0.123483 -437.859042 -437.850561 -437.849617 -437.891880  31.828 -1608.606771 -1617.505476 -1626.395396 -1499.450326
80349    gdb_80350               OC1C2NC(C#C)C12O       2.23569    1.522210    1.334090   1.4182   70.49 -0.2270  0.0236  0.2506  1036.5419  0.122469 -437.782048 -437.773513 -437.772569 -437.814846  32.909 -1560.292343 -1569.157163 -1578.047083 -1451.110797
80350    gdb_80351               OC1C2NC(C#N)C12O       2.24438    1.538690    1.347450   4.4095   65.30 -0.2479  0.0027  0.2506  1008.9318  0.112169 -453.888292 -453.880137 -453.879192 -453.920878  30.834 -1478.357238 -1486.571331 -1494.867628 -1375.420034
80351    gdb_80352               OC1C2OC(C#C)C12O       2.26928    1.540470    1.348780   1.3196   66.88 -0.2324  0.0049  0.2372  1014.0743  0.109588 -457.660573 -457.652081 -457.651137 -457.693370  32.196 -1496.336626 -1504.339876 -1512.636800 -1393.892017
80352    gdb_80353               OC1C2OC(C#N)C12O       2.27940    1.557390    1.362960   3.6597   61.75 -0.2556 -0.0170  0.2385   986.8229  0.099200 -473.764546 -473.756414 -473.755470 -473.797140  30.174 -1412.976448 -1420.316421 -1428.020349 -1316.781828
80353    gdb_80354             CC1(CC2C(O)C12)C#C       3.26426    1.276030    1.117420   1.8437   81.28 -0.2453  0.0559  0.3011  1142.5560  0.157387 -385.820627 -385.811663 -385.810719 -385.853561  35.114 -1869.438417 -1880.700949 -1891.369857 -1740.849901
80354    gdb_80355             CC1(CC2C(O)C12)C#N       3.25953    1.288820    1.125850   4.7595   75.81 -0.2687  0.0381  0.3069  1113.1500  0.147259 -401.929873 -401.921294 -401.920350 -401.962611  32.921 -1789.387094 -1800.002036 -1810.077948 -1667.052960
80355    gdb_80356             CC1(NC2C(O)C12)C#N       3.39793    1.313930    1.145580   1.9322   72.19 -0.2488  0.0128  0.2616  1078.9641  0.135971 -417.965868 -417.957646 -417.956702 -417.998292  31.867 -1663.370109 -1673.319892 -1682.802808 -1547.216311
80356    gdb_80357             CC1(OC2C(O)C12)C#C       3.50460    1.309560    1.145590   1.4383   73.79 -0.2436  0.0208  0.2644  1088.0647  0.133265 -421.738143 -421.729590 -421.728646 -421.770784  33.313 -1681.345732 -1691.088437 -1700.571353 -1565.688293
80357    gdb_80358             CC1(OC2C(O)C12)C#N       3.50183    1.319200    1.152080   2.7880   68.47 -0.2633  0.0011  0.2644  1061.2265  0.122834 -437.843898 -437.835648 -437.834704 -437.876412  31.357 -1599.103775 -1608.147435 -1617.037355 -1489.744017
80358    gdb_80359             CC1C2CC(C)(C#C)C12       2.22675    1.665020    1.166960   0.7249   88.33 -0.2495  0.0517  0.3012  1148.1308  0.180965 -349.896542 -349.887316 -349.886372 -349.929722  36.319 -2053.408996 -2066.284853 -2078.139753 -1911.859908
80359    gdb_80360             CC1C2CC(C)(C#C)N12       2.23260    1.773950    1.219150   1.4975   84.97 -0.2280  0.0354  0.2634  1098.9415  0.169079 -365.935135 -365.926077 -365.925133 -365.968068  35.571 -1929.022279 -1941.114378 -1952.376282 -1793.695571
80360    gdb_80361             CC1C2CC(C)(C#N)C12       2.24219    1.687380    1.182490   4.0993   82.84 -0.2738  0.0332  0.3070  1118.4247  0.170750 -366.006151 -365.997270 -365.996326 -366.039193  34.212 -1973.585458 -1985.788626 -1997.050530 -1838.327149
80361    gdb_80362             CC1C2CC(C)(C#N)N12       2.24452    1.801580    1.236280   3.7782   79.51 -0.2477  0.0160  0.2638  1069.7648  0.158757 -382.043207 -382.034458 -382.033514 -382.076037  33.538 -1848.234261 -1859.631079 -1870.299987 -1719.220293
80362    gdb_80363             CC1C2CC(N)(C#N)C12       2.26861    1.692010    1.188510   2.9917   79.54 -0.2649  0.0297  0.2946  1093.5374  0.159840 -382.049668 -382.040902 -382.039958 -382.082615  33.762 -1852.288596 -1863.674747 -1874.343655 -1723.348047
80363    gdb_80364             CC1C2CC(O)(C#C)C12       2.28254    1.665670    1.176180   1.0352   81.20 -0.2527  0.0336  0.2863  1103.8155  0.157072 -385.820666 -385.811631 -385.810687 -385.853781  35.209 -1869.462890 -1880.680869 -1891.349777 -1740.987952
80364    gdb_80365             CC1C2CC(O)(C#N)C12       2.29174    1.691310    1.192040   3.3574   75.87 -0.2738  0.0144  0.2882  1074.1883  0.146790 -401.927897 -401.919240 -401.918296 -401.960798  33.130 -1788.147136 -1798.713133 -1808.789045 -1665.915286
80365    gdb_80366               CC1C2N1CC2(C)C#N       2.30816    1.690260    1.186160   2.3036   79.18 -0.2482  0.0227  0.2709  1095.6285  0.159133 -382.042285 -382.033517 -382.032573 -382.075306  33.327 -1847.655697 -1859.040593 -1869.709501 -1718.761584
80366    gdb_80367               CC1C2N1CC2(N)C#N       2.33328    1.699390    1.194380   2.7365   75.67 -0.2449  0.0174  0.2623  1069.4782  0.147888 -398.082934 -398.074251 -398.073307 -398.115885  33.038 -1724.559139 -1735.108193 -1745.184105 -1601.998474
80367    gdb_80368               CC1C2N1CC2(O)C#C       2.35565    1.669560    1.181640   2.4452   77.48 -0.2312  0.0240  0.2552  1079.9500  0.145380 -401.856699 -401.847805 -401.846861 -401.889693  34.347 -1743.469751 -1753.887027 -1763.962940 -1621.296258
80368    gdb_80369               CC1C2N1CC2(O)C#N       2.35900    1.696590    1.196800   1.5483   72.26 -0.2500  0.0040  0.2540  1051.0040  0.135045 -417.962552 -417.954002 -417.953058 -417.995395  32.306 -1661.289289 -1671.033249 -1680.516165 -1545.398417
80369    gdb_80370             CC1C2NC(C)(C#N)C12       2.30947    1.705080    1.196600   4.8477   79.46 -0.2338  0.0231  0.2568  1092.1170  0.158922 -382.040101 -382.031309 -382.030365 -382.073086  33.736 -1846.285218 -1857.655053 -1868.323961 -1717.368514
80370    gdb_80371             CC1C2OC(C)(C#C)C12       2.31497    1.730970    1.199970   1.6405   81.25 -0.2361  0.0250  0.2611  1094.3262  0.156433 -385.815831 -385.806792 -385.805848 -385.848924  34.950 -1866.428884 -1877.644352 -1888.313260 -1737.940141
80371    gdb_80372             CC1C2OC(C)(C#N)C12       2.33165    1.754360    1.215390   4.2911   75.91 -0.2583  0.0053  0.2637  1065.5311  0.146060 -401.922481 -401.913758 -401.912814 -401.955462  32.943 -1784.748548 -1795.273129 -1805.349041 -1662.566898
80372    gdb_80373             CN1C2CC(C)(C#N)C12       2.31548    1.707930    1.209430   3.6088   79.73 -0.2461  0.0277  0.2738  1082.5664  0.158770 -382.038745 -382.029988 -382.029044 -382.071690  33.372 -1845.434316 -1856.826114 -1867.495022 -1716.492511
80373    gdb_80374             CN1C2CC(N)(C#N)C12       2.34508    1.711410    1.215510   2.5549   76.39 -0.2471  0.0227  0.2697  1058.0996  0.147843 -398.081958 -398.073307 -398.072363 -398.114835  32.933 -1723.946691 -1734.515825 -1744.591737 -1601.339590
80374    gdb_80375             CN1C2CC(O)(C#C)C12       2.36453    1.685900    1.204540   1.9320   78.04 -0.2305  0.0262  0.2567  1067.2103  0.145043 -401.853047 -401.844121 -401.843177 -401.886072  34.391 -1741.178088 -1751.575284 -1761.651196 -1619.024048
80375    gdb_80376             CN1C2CC(O)(C#N)C12       2.37059    1.710330    1.219560   3.0379   72.73 -0.2496  0.0063  0.2559  1038.9364  0.134753 -417.959513 -417.950960 -417.950016 -417.992354  32.311 -1659.382290 -1669.124367 -1678.607283 -1543.490162
80376    gdb_80377             NC1(CC2C(O)C12)C#N       3.32872    1.308440    1.147410   5.1936   72.15 -0.2480  0.0288  0.2769  1080.4061  0.136592 -417.975257 -417.966950 -417.966006 -418.007680  32.276 -1669.261791 -1679.158236 -1688.641152 -1553.107365
80377    gdb_80378             OC1C2CC(O)(C#C)C12       2.32309    1.767550    1.228950   1.0665   73.68 -0.2531  0.0254  0.2785  1029.6932  0.133547 -421.747322 -421.738573 -421.737629 -421.780154  33.877 -1687.105637 -1696.725350 -1706.208266 -1571.568053
80378    gdb_80379             OC1C2CC(O)(C#N)C12       2.38229    1.734010    1.231930   4.6321   68.82 -0.2692  0.0207  0.2899  1012.9099  0.123252 -437.851761 -437.843433 -437.842489 -437.884349  31.754 -1604.037878 -1613.032592 -1621.922512 -1494.724555
80379    gdb_80380              CC1(C)CC2C(O)C12O       2.15999    1.592470    1.357460   1.2277   78.21 -0.2404  0.0693  0.3097  1094.0484  0.180187 -424.194697 -424.185035 -424.184090 -424.228000  37.687 -1967.152236 -1979.753244 -1991.607517 -1825.168285
80380    gdb_80381              CC1(C)OC2C(O)C12O       2.20721    1.664780    1.367820   1.2423   70.67 -0.2281  0.0648  0.2929  1046.8679  0.156227 -460.115736 -460.106457 -460.105513 -460.148772  35.967 -1781.270265 -1792.333876 -1803.002784 -1652.233707
80381    gdb_80382              CC1(O)CC2C(O)C12O       2.22528    1.611330    1.395770   2.1831   71.42 -0.2233  0.0656  0.2890  1039.9723  0.156883 -460.126818 -460.117565 -460.116621 -460.159785  36.185 -1788.224320 -1799.304246 -1809.973154 -1659.144464
80382    gdb_80383              CC12C(O)C1CC2(C)C       2.10304    1.585920    1.345590   1.3721   85.51 -0.2394  0.0764  0.3157  1138.8509  0.203984 -388.269724 -388.259894 -388.258949 -388.303119  38.719 -2150.565587 -2164.838907 -2177.879171 -1995.524428
80383    gdb_80384              CC12C(O)C1CC2(C)O       2.13856    1.616620    1.367240   1.5101   78.68 -0.2352  0.0723  0.3076  1088.9369  0.180140 -424.199207 -424.189536 -424.188592 -424.232513  37.717 -1969.982302 -1982.577662 -1994.432562 -1828.000233
80384    gdb_80385              CC12C(O)C1OC2(C)C       2.14961    1.660070    1.358940   1.9019   77.87 -0.2286  0.0713  0.2999  1090.7166  0.180024 -424.193336 -424.183864 -424.182920 -424.226512  36.997 -1966.298196 -1979.018431 -1990.873331 -1824.234551
80385    gdb_80386              CC1C2CC(C)(C)C12C       2.08895    1.521690    1.299990   0.1936   92.82 -0.2391  0.0819  0.3210  1204.1869  0.227574 -352.341321 -352.331213 -352.330269 -352.375016  39.955 -2331.826582 -2347.703187 -2361.930071 -2163.858737
80386    gdb_80387              CC1C2CC(C)(C)C12O       2.14717    1.528880    1.311850   1.2377   85.47 -0.2397  0.0735  0.3132  1158.9764  0.203752 -388.266869 -388.256915 -388.255971 -388.300470  38.968 -2148.774049 -2162.969557 -2176.010449 -1993.862157
80387    gdb_80388              CC1C2CC(C)(O)C12C       2.12155    1.578770    1.341200   1.3771   86.00 -0.2420  0.0724  0.3145  1146.6151  0.203637 -388.274120 -388.264168 -388.263223 -388.307749  38.940 -2153.324116 -2167.520880 -2180.561145 -1998.429795
80388    gdb_80389              CC1C2CC(C)(O)C12O       2.17915    1.585390    1.354070   0.8455   78.58 -0.2455  0.0729  0.3184  1101.4186  0.180005 -424.199371 -424.189654 -424.188710 -424.232796  37.831 -1970.085213 -1982.651709 -1994.506609 -1828.177818
80389    gdb_80390              CC1C2OC(C)(C)C12C       2.13802    1.593570    1.316190   1.6241   85.67 -0.2260  0.0830  0.3090  1155.1990  0.203327 -388.266266 -388.256363 -388.255418 -388.299832  38.590 -2148.395661 -2162.623172 -2175.663437 -1993.461806
80390    gdb_80391              CC1C2OC(C)(C)C12O       2.19604    1.601210    1.326480   2.0728   78.46 -0.2252  0.0701  0.2953  1110.3939  0.179500 -424.189617 -424.179885 -424.178941 -424.223082  37.570 -1963.964491 -1976.521573 -1988.376473 -1822.082196
80391    gdb_80392              CC1N2CC(C)(C)C12C       2.13979    1.555800    1.301180   1.6585   89.02 -0.2176  0.0764  0.2940  1178.4798  0.215811 -368.381197 -368.371112 -368.370168 -368.415053  39.239 -2208.244959 -2223.246817 -2236.880705 -2046.755518
80392    gdb_80393              CC1N2CC(C)(O)C12C       2.15463    1.631710    1.325780   2.1142   82.12 -0.2251  0.0612  0.2863  1123.3776  0.191920 -404.313686 -404.303789 -404.302845 -404.347337  38.215 -2029.547966 -2042.890062 -2055.337959 -1881.044824
80393    gdb_80394              CN1C2CC(C)(C)C12C       2.12722    1.563050    1.344820   0.9155   89.61 -0.2221  0.0802  0.3023  1163.7213  0.215547 -368.376545 -368.366558 -368.365614 -368.410112  39.202 -2205.325787 -2220.389141 -2234.023029 -2043.654996
80394    gdb_80395              CN1C2CC(C)(O)C12C       2.16513    1.618020    1.384850   2.1604   82.76 -0.2218  0.0688  0.2907  1107.9980  0.191688 -404.308651 -404.298819 -404.297875 -404.342185  38.154 -2026.388458 -2039.771343 -2052.219239 -1877.811897
80395    gdb_80396              CC1(C)CC2C(O)C2C1       2.82245    1.304190    1.189370   1.3119   84.24 -0.2473  0.0682  0.3155  1187.6255  0.206060 -388.293292 -388.284204 -388.283260 -388.326474  36.513 -2165.354719 -2180.093650 -2193.134542 -2010.179901
80396    gdb_80397              CC1(C)CC2C(O)C2O1       2.86666    1.433870    1.280430   1.9180   77.12 -0.2339  0.0675  0.3014  1097.7272  0.181959 -424.220794 -424.212065 -424.211121 -424.253643  34.852 -1983.528339 -1996.714813 -2008.569713 -1841.259498
80397    gdb_80398              CC1(C)OC2C(O)C2O1       2.98655    1.499360    1.326710   2.1847   70.37 -0.2297  0.0666  0.2963  1040.7858  0.157376 -460.142910 -460.134312 -460.133368 -460.175677  33.621 -1798.322195 -1809.813140 -1820.482048 -1669.116837
80398    gdb_80399              CC1(O)CC2C(O)C2C1       2.91505    1.306130    1.199520   0.4651   77.33 -0.2477  0.0635  0.3112  1141.9075  0.182256 -424.222538 -424.213636 -424.212692 -424.255569  35.483 -1984.622714 -1997.700629 -2009.555529 -1842.468080
80399    gdb_80400              CC1C2CC(C)(C)CC12       2.77769    1.261080    1.151020   0.1162   91.58 -0.2548  0.0735  0.3282  1257.0359  0.229604 -352.367458 -352.358047 -352.357102 -352.400917  37.833 -2348.227784 -2364.541763 -2378.768020 -2180.111848
80400    gdb_80401              CC1C2CC(C)(C)CN12       2.83405    1.301460    1.180540   1.4848   88.09 -0.2148  0.0727  0.2875  1216.9048  0.217780 -368.405240 -368.395932 -368.394987 -368.438693  37.018 -2223.332158 -2238.821590 -2252.454851 -2061.589831
80401    gdb_80402              CC1C2CC(C)(C)OC12       2.84631    1.357840    1.220280   1.2802   84.88 -0.2304  0.0767  0.3071  1177.6267  0.205047 -388.295290 -388.285973 -388.285029 -388.328716  36.645 -2166.608482 -2181.203714 -2194.244606 -2011.586776
80402    gdb_80403              CC1C2CC(C)(O)CC12       2.69686    1.365540    1.225170   1.4540   84.62 -0.2530  0.0690  0.3219  1172.3623  0.205960 -388.296994 -388.287797 -388.286853 -388.330380  36.706 -2167.677757 -2182.348290 -2195.389182 -2012.630951
80403    gdb_80404              CC1C2CC(C)(O)CN12       2.75598    1.401940    1.250700   1.3259   81.03 -0.2131  0.0658  0.2789  1136.0920  0.194219 -404.334211 -404.325186 -404.324242 -404.367348  35.860 -2042.427588 -2056.316873 -2068.764769 -1893.601906
80404    gdb_80405              CC1C2OC(C)(C)OC12       2.95677    1.434040    1.274820   0.8601   78.01 -0.2403  0.0829  0.3232  1112.4436  0.180431 -424.222252 -424.212978 -424.212033 -424.255944  35.397 -1984.443247 -1997.287728 -2009.142001 -1842.703396
80405    gdb_80406              CN1C2CC(C)(O)CC12       2.78731    1.378740    1.253140   2.1738   81.27 -0.2151  0.0675  0.2826  1135.4350  0.194086 -404.330522 -404.321467 -404.320523 -404.363822  35.827 -2040.112708 -2053.983167 -2066.431063 -1891.389310
80406    gdb_80407             CC12CC(C1)C(O)C2=O       2.50053    1.742990    1.285620   2.2265   75.03 -0.2334 -0.0151  0.2183  1034.9653  0.159507 -423.037858 -423.029585 -423.028641 -423.070354  32.291 -1869.076972 -1880.772485 -1891.441393 -1739.957583
80407    gdb_80408             CC12CC(O1)C(O)C2=O       2.49630    1.780870    1.337550   3.2775   67.88 -0.2257 -0.0307  0.1950   989.6964  0.135129 -458.954185 -458.946105 -458.945161 -458.986634  31.025 -1680.238179 -1690.277068 -1699.759984 -1564.204234
80408    gdb_80409             CC1C2CC(C)(C2)C1=O       2.46193    1.696860    1.259390   2.7889   82.27 -0.2280 -0.0032  0.2249  1092.9971  0.182897 -387.114639 -387.106042 -387.105098 -387.147358  33.690 -2053.590973 -2066.860906 -2078.715806 -1911.496580
80409    gdb_80410             CC1C2CC(C)(O2)C1=O       2.48855    1.747390    1.309640   2.5910   75.10 -0.2270 -0.0161  0.2109  1042.7657  0.158398 -423.034435 -423.025948 -423.025004 -423.067185  32.525 -1866.929009 -1878.490235 -1889.159143 -1737.969007
80410    gdb_80411             CC1C2CC(O)(C2)C1=O       2.48430    1.746890    1.283680   2.5796   75.09 -0.2441 -0.0162  0.2279  1036.7770  0.159821 -423.043569 -423.035538 -423.034594 -423.075679  31.993 -1872.660676 -1884.508046 -1895.176954 -1743.299068
80411    gdb_80412             CC1N2CC(C)(C2)C1=O       2.50531    1.731310    1.274490   1.7535   78.58 -0.2144 -0.0107  0.2037  1065.3756  0.171247 -403.140935 -403.132442 -403.131498 -403.173621  32.879 -1921.487779 -1933.933792 -1945.195696 -1785.750052
80412    gdb_80413             CC1N2CC(O)(C2)C1=O       2.52985    1.782770    1.300220   1.1307   71.66 -0.2284 -0.0241  0.2043  1008.9470  0.148180 -439.069888 -439.061991 -439.061047 -439.101918  31.133 -1740.571914 -1751.614190 -1761.690102 -1617.537479
80413    gdb_80414             CN1C2CC(C)(C2)C1=O       2.58982    1.722920    1.253900   3.4520   79.86 -0.2270  0.0303  0.2573  1071.0649  0.171444 -403.168631 -403.159939 -403.158995 -403.201883  32.852 -1938.867268 -1951.188407 -1962.450311 -1803.484711
80414    gdb_80415             CN1C2CC(O)(C2)C1=O       2.60748    1.769650    1.272160   3.5303   72.65 -0.2394  0.0233  0.2627  1018.1034  0.148371 -439.097746 -439.089585 -439.088641 -439.130605  31.173 -1758.053060 -1768.929673 -1779.005585 -1635.538830
80415    gdb_80416             OC1C2CC(O)(C2)C1=O       2.51608    1.791720    1.309510   1.3825   67.95 -0.2450 -0.0272  0.2178   980.5941  0.136250 -458.965414 -458.957625 -458.956681 -458.997359  30.778 -1687.284477 -1697.505971 -1706.988887 -1570.934269
80416    gdb_80417              CC12CC(C1)C(O)C2O       2.44576    1.730230    1.280360   1.8889   77.32 -0.2569  0.0617  0.3186  1059.9201  0.183481 -424.220198 -424.211724 -424.210780 -424.252596  34.188 -1983.154343 -1996.500832 -2008.355732 -1840.602496
80417    gdb_80418              CC12CC(O1)C(O)C2O       2.63375    1.747400    1.316480   2.4865   70.12 -0.2475  0.0722  0.3197  1009.4524  0.159617 -460.145600 -460.137546 -460.136602 -460.177635  32.394 -1800.010194 -1811.842504 -1822.511412 -1670.345499
80418    gdb_80419              CC1C(C)C2(O)CN1C2       2.38583    1.735390    1.254390   0.7536   80.74 -0.2230  0.0672  0.2903  1091.8640  0.194920 -404.318980 -404.310219 -404.309274 -404.351524  35.241 -2032.869999 -2046.924945 -2059.372214 -1883.672204
80419    gdb_80420              CC1C(O)C2(O)CN1C2       2.48955    1.760600    1.287390   2.5769   73.88 -0.2194  0.0567  0.2760  1036.7875  0.171624 -440.247489 -440.239069 -440.238124 -440.279748  33.800 -1851.675520 -1864.166714 -1875.427991 -1715.413823
80420    gdb_80421              CC1C(O)C2CC1(C)C2       2.36300    1.699900    1.247770   1.2968   84.77 -0.2544  0.0695  0.3239  1116.1716  0.206453 -388.290094 -388.281172 -388.280228 -388.322776  36.032 -2163.347945 -2178.191043 -2191.231935 -2007.859373
80421    gdb_80422              CC1C(O)C2CC1(C)O2       2.45493    1.708540    1.264990   0.9505   77.29 -0.2346  0.0669  0.3015  1074.9869  0.182096 -424.213589 -424.204706 -424.203762 -424.246399  34.923 -1979.007136 -1992.096974 -2003.951874 -1836.713823
80422    gdb_80423              CC1C(O)C2CC1(O)C2       2.38144    1.742390    1.268810   0.6868   77.44 -0.2562  0.0701  0.3263  1062.3594  0.183011 -424.218000 -424.209402 -424.208458 -424.250368  34.805 -1981.775078 -1995.043756 -2006.898656 -1839.204406
80423    gdb_80424              CC1C2CC(C)(C2)C1C       2.33643    1.651700    1.217110   0.0936   91.73 -0.2803  0.0811  0.3614  1175.3943  0.230152 -352.362231 -352.353134 -352.352189 -352.394983  37.186 -2344.947795 -2361.458812 -2375.685068 -2176.388210
80424    gdb_80425              CC1C2CC(C)(C2)C1O       2.44389    1.674980    1.250190   1.2021   85.00 -0.2561  0.0699  0.3261  1119.6212  0.206434 -388.291104 -388.282145 -388.281201 -388.323813  36.070 -2163.981729 -2178.801609 -2191.842501 -2008.510099
80425    gdb_80426              CC1C2CC(C)(O2)C1C       2.40588    1.714750    1.262730   1.5529   84.46 -0.2391  0.0830  0.3221  1119.5034  0.205953 -388.288878 -388.279988 -388.279044 -388.321543  35.866 -2162.584894 -2177.448072 -2190.488964 -2007.085654
80426    gdb_80427              CC1C2CC(C)(O2)C1O       2.53800    1.723120    1.290350   1.7688   77.50 -0.2419  0.0801  0.3221  1066.6233  0.182555 -424.218910 -424.210298 -424.209354 -424.251467  34.400 -1982.346112 -1995.606004 -2007.460904 -1839.894039
80427    gdb_80428              CC1C2CC(O)(C2)C1C       2.35613    1.691080    1.237260   1.2421   84.37 -0.2533  0.0763  0.3295  1121.2719  0.206423 -388.290528 -388.281628 -388.280684 -388.323168  36.130 -2163.620284 -2178.477187 -2191.518079 -2008.105356
80428    gdb_80429              CC1C2CC(O)(C2)C1O       2.45770    1.716310    1.270090   2.2038   77.42 -0.2469  0.0607  0.3076  1065.6996  0.183274 -424.219375 -424.210850 -424.209906 -424.251682  34.609 -1982.637903 -1995.952389 -2007.807289 -1840.028953
80429    gdb_80430              OC1C2CC(O)(C2)C1O       2.50933    1.746880    1.300040   2.0086   69.85 -0.2467  0.0576  0.3043  1007.3635  0.160121 -460.148398 -460.140344 -460.139400 -460.180368  32.812 -1801.765964 -1813.598274 -1824.267182 -1672.060481
80430    gdb_80431             CC1(CC2C(O)C12)C=O       3.09964    1.309450    1.122440   2.4292   75.69 -0.2475 -0.0199  0.2276  1126.9373  0.157546 -423.000882 -422.992007 -422.991063 -423.034195  33.726 -1845.874199 -1857.191952 -1867.860860 -1717.267485
80431    gdb_80432             CC1(OC2C(O)C12)C=O       3.48828    1.262620    1.124890   2.0238   68.39 -0.2410 -0.0369  0.2041  1095.3832  0.133190 -458.919619 -458.911022 -458.910077 -458.952932  32.234 -1658.547703 -1668.262169 -1677.744458 -1543.055926
80432    gdb_80433             CC1C2CC(C)(C=O)C12       2.20645    1.659670    1.201780   2.6928   82.73 -0.2367 -0.0181  0.2185  1129.6900  0.181000 -387.075621 -387.066420 -387.065476 -387.109198  35.096 -2029.106827 -2041.997745 -2053.852645 -1887.550837
80433    gdb_80434             CC1C2CC(C)(C=O)N12       2.25202    1.720390    1.249310   1.7156   79.06 -0.2356 -0.0266  0.2090  1085.0907  0.169015 -403.114647 -403.105559 -403.104615 -403.148045  34.433 -1904.991822 -1917.064468 -1928.326372 -1769.700882
80434    gdb_80435             CC1C2CC(O)(C=O)C12       2.21272    1.715240    1.206160   3.2179   75.54 -0.2419 -0.0294  0.2125  1082.9671  0.157182 -422.998864 -422.989924 -422.988980 -423.032120  34.061 -1844.607886 -1855.884850 -1866.553758 -1715.965404
80435    gdb_80436               CC1C2N1CC2(C)C=O       2.25758    1.678550    1.205100   1.8756   79.25 -0.2301 -0.0272  0.2030  1105.7440  0.169323 -403.112416 -403.103310 -403.102366 -403.145971  34.266 -1903.591850 -1915.653200 -1926.915104 -1768.399428
80436    gdb_80437               CC1C2N1CC2(O)C=O       2.26764    1.733400    1.206960   1.6468   71.85 -0.2352 -0.0398  0.1955  1060.1781  0.145579 -439.035205 -439.026415 -439.025471 -439.068396  33.150 -1718.808019 -1729.289930 -1739.365842 -1596.502123
80437    gdb_80438             CC1C2OC(C)(C=O)C12       2.28154    1.755180    1.237000   3.6862   75.82 -0.2438 -0.0257  0.2181  1073.8380  0.156454 -422.992953 -422.983956 -422.983012 -423.026339  33.759 -1840.898680 -1852.139877 -1862.808785 -1712.337774
80438    gdb_80439             CN1C2CC(C)(C=O)C12       2.26534    1.681470    1.228180   2.0713   79.50 -0.2363 -0.0240  0.2122  1094.5732  0.168948 -403.108094 -403.098979 -403.098035 -403.141658  34.302 -1900.879756 -1912.935459 -1924.197363 -1765.692982
80439    gdb_80440             CN1C2CC(O)(C=O)C12       2.26027    1.751330    1.231340   2.4118   72.53 -0.2347 -0.0352  0.1995  1048.4168  0.145057 -439.030732 -439.021845 -439.020900 -439.064079  33.312 -1716.001172 -1726.422214 -1736.497498 -1593.793166
80440    gdb_80441             OC1C2CC(O)(C=O)C12       2.76275    1.454700    1.151530   3.6658   68.77 -0.2465 -0.0326  0.2139  1071.5151  0.134458 -458.931478 -458.923192 -458.922248 -458.964136  31.999 -1665.989332 -1675.898954 -1685.381870 -1550.086537
80441    gdb_80442             CC1=C(C)C2C(O)C2C1       2.26785    1.523520    1.245440   1.8073   84.89 -0.2136  0.0217  0.2353  1145.0517  0.181895 -387.098548 -387.089368 -387.088424 -387.131943  35.322 -2043.493726 -2056.397821 -2068.252721 -1901.823529
80442    gdb_80443             CC1C2CC(C)=C(C)C12       2.22044    1.469550    1.215910   0.1149   92.39 -0.2072  0.0332  0.2404  1208.2697  0.205281 -351.174289 -351.164683 -351.163739 -351.208133  36.764 -2227.355118 -2241.769627 -2254.810519 -2072.851735
80443    gdb_80444               CC12N=C(N)OC1C2N       2.54580    1.585170    1.304660   2.5333   72.23 -0.2208  0.0478  0.2686  1049.9608  0.148602 -435.267689 -435.258946 -435.258002 -435.300654  33.469 -1703.818712 -1714.329488 -1724.405400 -1581.010808
80444    gdb_80445               CC12N=C(N)OC1C2O       2.57932    1.583570    1.321330   2.2263   68.93 -0.2197  0.0457  0.2654  1028.9326  0.136009 -455.146126 -455.137720 -455.136775 -455.178515  32.557 -1639.807774 -1649.641467 -1659.123756 -1523.375989
80445    gdb_80446             CC1=CC2(C)C(O)C2C1       2.42685    1.417170    1.196030   1.7873   84.77 -0.2174  0.0154  0.2328  1177.8799  0.181723 -387.097505 -387.088371 -387.087427 -387.130611  35.592 -2042.839234 -2055.772195 -2067.627095 -1900.987687
80446    gdb_80447             CC1=CC2(O)C(O)C2C1       2.47177    1.418280    1.201030   3.0051   77.24 -0.2265  0.0071  0.2336  1130.8907  0.158014 -423.020529 -423.011686 -423.010742 -423.053373  34.482 -1858.202869 -1869.540701 -1880.209609 -1729.301852
80447    gdb_80448             CC1=NC2(C)C(O)C2O1       2.55775    1.558060    1.298510   0.8692   72.39 -0.2333  0.0171  0.2504  1067.3948  0.146186 -439.090506 -439.081575 -439.080631 -439.123779  33.135 -1753.509895 -1763.903326 -1773.979238 -1631.255454
80448    gdb_80449               CC1C2CC(C)=CC12C       2.32967    1.397540    1.165780   0.2461   92.32 -0.2134  0.0283  0.2417  1238.1882  0.205159 -351.172910 -351.163393 -351.162449 -351.206401  36.986 -2226.489783 -2240.960141 -2254.001033 -2071.764889
80449    gdb_80450               CC1C2CC(C)=CC12O       2.37407    1.400470    1.171270   1.3699   84.52 -0.2178  0.0244  0.2422  1190.9445  0.181286 -387.095442 -387.086116 -387.085171 -387.128830  35.991 -2041.544683 -2054.357162 -2066.211434 -1899.870094
80450    gdb_80451               CC1C2OC(C)=NC12C       2.43382    1.540830    1.251270   0.9858   79.83 -0.2312  0.0254  0.2566  1129.2853  0.169801 -403.168611 -403.159401 -403.158457 -403.202184  34.411 -1938.854718 -1950.850807 -1962.112711 -1803.673592
80451    gdb_80452               CC1C2OC(N)=NC12C       2.45454    1.570710    1.272840   1.3500   76.36 -0.2140  0.0550  0.2690  1089.7601  0.159488 -419.223888 -419.215064 -419.214120 -419.256844  33.905 -1824.937362 -1836.286489 -1846.955397 -1695.746436
80452    gdb_80453             CC1C2CC(C)C(=O)C12       2.22822    1.518830    1.329890   2.9733   81.94 -0.2326 -0.0111  0.2215  1117.6445  0.182741 -387.118965 -387.110036 -387.109092 -387.152500  34.068 -2056.305577 -2069.367177 -2081.222077 -1914.723232
80453    gdb_80454             CC1C2CC(C)C(=O)N12       2.43110    1.557450    1.320690   3.6444   78.21 -0.2404 -0.0014  0.2390  1084.8305  0.171048 -403.169202 -403.160460 -403.159516 -403.202620  33.084 -1939.225576 -1951.515339 -1962.777243 -1803.947185
80454    gdb_80455             CC1C2CC(O)C(=O)C12       2.23791    1.602350    1.418840   2.5574   74.81 -0.2411 -0.0251  0.2160  1039.2800  0.159780 -423.044179 -423.035807 -423.034863 -423.077261  32.309 -1873.043456 -1884.676846 -1895.345754 -1744.291787
80455    gdb_80456             CC1C2CC(O)C(=O)N12       2.50393    1.596870    1.348910   3.0834   71.08 -0.2500 -0.0155  0.2345  1024.3550  0.148055 -439.094076 -439.085865 -439.084920 -439.126989  31.337 -1755.750102 -1766.595340 -1776.670624 -1633.269758
80456    gdb_80457             CC1C2CN(C)C(=O)C12       2.45326    1.519490    1.310000   3.6828   79.70 -0.2332  0.0307  0.2639  1095.2470  0.172159 -403.187981 -403.179231 -403.178287 -403.221235  32.781 -1951.009567 -1963.294311 -1974.556215 -1815.628266
80457    gdb_80458             CC1C2CN(C)C(=O)N12       2.50526    1.603880    1.359100   4.6094   75.97 -0.2387  0.0361  0.2748  1049.0008  0.160166 -419.230294 -419.221614 -419.220669 -419.263579  31.953 -1828.957184 -1840.396673 -1851.064954 -1699.972709
80458    gdb_80459               CC1C2N1CC(C)C2=O       2.55164    1.469100    1.224950   2.4328   79.10 -0.2347 -0.0238  0.2109  1123.7614  0.171029 -403.154419 -403.145679 -403.144735 -403.187729  33.195 -1929.949110 -1942.240129 -1953.502033 -1794.602949
80459    gdb_80460               CC1C2N1CC(O)C2=O       2.64567    1.469080    1.241220   2.6895   72.28 -0.2441 -0.0394  0.2046  1071.1277  0.147587 -439.076640 -439.068302 -439.067358 -439.109549  31.730 -1744.808855 -1755.574399 -1765.650311 -1622.326001
80460    gdb_80461             CC1C2OC(C)C(=O)C12       2.29200    1.575250    1.358740   2.0172   75.75 -0.2424 -0.0225  0.2198  1067.4689  0.158240 -423.038146 -423.029430 -423.028486 -423.071490  32.719 -1869.257695 -1880.675221 -1891.344129 -1740.670433
80461    gdb_80462               CC1CC2C(N2C)C1=O       2.55676    1.483350    1.223610   2.8513   79.52 -0.2272 -0.0222  0.2050  1118.0056  0.170971 -403.150830 -403.142067 -403.141123 -403.184220  33.124 -1927.696980 -1939.973566 -1951.235470 -1792.401020
80462    gdb_80463               CC1CC2C(O)C2C1=O       2.21761    1.637460    1.420580   4.2632   74.73 -0.2331 -0.0088  0.2243  1038.3478  0.159523 -423.043718 -423.035280 -423.034336 -423.076667  32.523 -1872.754175 -1884.346149 -1895.015057 -1743.919047
80463    gdb_80464               CC1NC2C(O)C2C1=O       2.32911    1.647590    1.390230   4.2032   71.66 -0.2316 -0.0192  0.2124  1018.0851  0.147984 -439.083522 -439.075360 -439.074416 -439.116309  31.660 -1749.127372 -1760.003358 -1770.079270 -1626.567961
80464    gdb_80465               CC1OC2C(O)C2C1=O       2.32958    1.687680    1.414160   2.6233   68.27 -0.2489 -0.0264  0.2225   993.3505  0.135033 -458.962253 -458.954123 -458.953179 -458.994957  31.023 -1685.300921 -1695.308435 -1704.791351 -1569.426992
80465    gdb_80466             CN1C2CC(O)C(=O)C12       2.31205    1.659930    1.435290   1.8814   71.83 -0.2333 -0.0360  0.1973  1002.2870  0.147775 -439.073642 -439.065366 -439.064422 -439.106577  31.506 -1742.927583 -1753.732033 -1763.807945 -1620.461044
80466    gdb_80467             CN1C2CN(C)C(=O)C12       2.52605    1.571930    1.329950   3.6817   76.34 -0.2334  0.0170  0.2504  1056.6395  0.160170 -419.217525 -419.208900 -419.207955 -419.250674  31.947 -1820.944522 -1832.418524 -1843.086804 -1691.874706
80467    gdb_80468               CN1CC2C(O)C2C1=O       2.52701    1.562520    1.335270   3.4882   72.27 -0.2412  0.0165  0.2577  1037.0298  0.148621 -439.110012 -439.101675 -439.100731 -439.142813  31.397 -1765.750085 -1776.516257 -1786.592169 -1643.199460
80468    gdb_80469             OC1C2CC(O)C(=O)C12       2.20377    1.711020    1.527640   2.4101   68.29 -0.2428 -0.0327  0.2101   965.9895  0.136889 -458.970739 -458.963058 -458.962113 -459.002786  30.313 -1690.625963 -1700.915228 -1710.397516 -1574.339760
80469    gdb_80470              CC1C2C(C)C(O)CN12       2.08078    1.610360    1.481480   1.4838   80.99 -0.2119  0.0617  0.2736  1081.9474  0.194973 -404.327603 -404.318537 -404.317592 -404.360687  35.478 -2038.281009 -2052.144565 -2064.591834 -1889.422069
80470    gdb_80471                CC1C2C(CC1O)N2C       2.55095    1.381590    1.175840   0.7721   81.28 -0.2218  0.0656  0.2875  1173.5084  0.194544 -404.325364 -404.316148 -404.315204 -404.359060  35.533 -2036.876016 -2050.645446 -2063.093342 -1888.401112
80471    gdb_80472              CC1C2C(O)C(C)CN12       2.43708    1.487400    1.295770   2.1147   81.26 -0.2156  0.0556  0.2712  1126.1288  0.194952 -404.326597 -404.317591 -404.316647 -404.359884  35.347 -2037.649735 -2051.550942 -2063.998838 -1888.918179
80472    gdb_80473              CC1C2C(O)C(O)CN12       2.15246    1.662050    1.522300   1.2402   73.37 -0.2268  0.0508  0.2776  1018.9450  0.172048 -440.256314 -440.247835 -440.246890 -440.288870  33.526 -1857.213287 -1869.667458 -1880.928735 -1721.137960
80473    gdb_80474                CC1C2C(O)C2CC1O       2.05153    1.678640    1.561740   3.0307   77.15 -0.2185  0.0533  0.2717  1038.3991  0.183996 -424.222315 -424.213895 -424.212951 -424.254759  33.960 -1984.482780 -1997.863154 -2009.718054 -1841.959798
80474    gdb_80475              CC1C2CC(C)C(C)C12       2.06735    1.509880    1.313980   0.2161   91.11 -0.2545  0.0696  0.3240  1194.2274  0.230378 -352.359314 -352.349858 -352.348913 -352.393239  37.480 -2343.117351 -2359.403092 -2373.629349 -2175.293834
80475    gdb_80476              CC1C2CC(C)C(O)C12       2.38737    1.463240    1.265210   1.4131   84.70 -0.2528  0.0614  0.3143  1159.3834  0.206789 -388.289724 -388.280619 -388.279675 -388.323032  36.158 -2163.115767 -2177.844031 -2190.884923 -2008.020015
80476    gdb_80477              CC1C2CC(O)C(C)C12       2.01290    1.590710    1.454840   1.5196   84.66 -0.2523  0.0648  0.3171  1114.9814  0.206758 -388.290712 -388.281502 -388.280557 -388.323950  36.297 -2163.735746 -2178.398121 -2191.438386 -2008.596068
80477    gdb_80478              CC1C2CC(O)C(C)N12       2.03350    1.669360    1.501480   2.3550   81.28 -0.2130  0.0639  0.2769  1073.1384  0.195013 -404.329105 -404.320119 -404.319175 -404.361976  35.476 -2039.223527 -2053.137284 -2065.585180 -1890.230928
80478    gdb_80479              CC1C2CC(O)C(O)C12       2.07942    1.616090    1.483790   2.9324   77.16 -0.2441  0.0486  0.2926  1060.6444  0.183101 -424.218130 -424.208971 -424.208026 -424.251938  35.050 -1981.856655 -1994.773300 -2006.627572 -1840.189595
80479    gdb_80480              CC1C2OC(C)C(C)C12       2.24535    1.520380    1.324000   1.3162   84.77 -0.2327  0.0757  0.3084  1147.0784  0.206078 -388.285348 -388.276179 -388.275235 -388.318747  36.015 -2160.369787 -2175.057891 -2188.098783 -2005.331139
80480    gdb_80481              CC1C2OC(C)C(O)C12       2.37309    1.561200    1.365590   1.8653   78.11 -0.2337  0.0611  0.2948  1084.9806  0.182244 -424.213538 -424.204566 -424.203622 -424.246736  34.808 -1978.975133 -1992.009123 -2003.864023 -1836.925293
80481    gdb_80482                CC1CC2C(C1O)N2C       2.57303    1.383640    1.183040   2.2533   81.78 -0.2180  0.0623  0.2804  1174.8922  0.194234 -404.325296 -404.315950 -404.315006 -404.359195  35.654 -2036.833346 -2050.521199 -2062.969095 -1888.485825
80482    gdb_80483                CC1CC2C(O)C2C1C       2.03071    1.644930    1.447220   1.3959   83.99 -0.2469  0.0662  0.3131  1104.8834  0.206821 -388.288209 -388.279082 -388.278138 -388.321367  36.162 -2162.165091 -2176.879549 -2189.920441 -2006.975212
80483    gdb_80484                CC1CC2C(O)C2C1O       2.39238    1.549630    1.321250   3.1013   76.82 -0.2442  0.0571  0.3013  1087.2614  0.183757 -424.219830 -424.211199 -424.210255 -424.252882  34.341 -1982.923420 -1996.171390 -2008.026290 -1840.781964
80484    gdb_80485                CC1OC2C(O)C2C1C       2.27188    1.617800    1.397740   1.9165   77.04 -0.2323  0.0714  0.3037  1069.8824  0.182842 -424.212274 -424.203628 -424.202684 -424.245273  34.246 -1978.181962 -1991.420519 -2003.275419 -1836.007248
80485    gdb_80486                CC1OC2C(O)C2C1O       2.39699    1.674850    1.451390   2.0373   69.80 -0.2443  0.0678  0.3121  1003.2832  0.159895 -460.144700 -460.136618 -460.135674 -460.177058  32.233 -1799.445436 -1811.260175 -1821.929083 -1669.983427
80486    gdb_80487              CN1C2CC(O)C(O)C12       2.15480    1.690610    1.500080   2.6187   74.20 -0.2171  0.0415  0.2586  1019.8116  0.171866 -440.251382 -440.242757 -440.241812 -440.284311  33.536 -1854.118413 -1866.480967 -1877.742244 -1718.277147
80487    gdb_80488              OC1C2CC(O)C(O)C12       2.11468    1.827700    1.617890   2.0913   69.22 -0.2407  0.0608  0.3015   960.7441  0.161838 -460.154531 -460.146929 -460.145985 -460.186186  31.320 -1805.614477 -1817.730421 -1828.399329 -1675.711329
80488    gdb_80489               CC1C2CC(C)C12C#C       2.08320    1.436120    1.214830   0.8594   90.99 -0.2260  0.0398  0.2657  1193.9921  0.181038 -349.901529 -349.892084 -349.891140 -349.935081  36.583 -2056.538383 -2069.276816 -2081.131716 -1915.222729
80489    gdb_80490               CC1C2CC(C)C12C#N       2.07844    1.448790    1.220690   4.4532   84.90 -0.2633  0.0195  0.2828  1167.3425  0.171028 -366.010061 -366.001015 -366.000071 -366.043440  34.289 -1976.039019 -1988.138647 -1999.400551 -1840.992179
80490    gdb_80491               CC1C2CC(O)C12C#C       2.16600    1.437880    1.234070   1.9875   83.68 -0.2341  0.0340  0.2681  1141.7231  0.157571 -385.828733 -385.819551 -385.818607 -385.862106  35.317 -1874.525005 -1885.650740 -1896.319648 -1746.211965
80491    gdb_80492               CC1C2CC(O)C12C#N       2.20456    1.440970    1.244670   3.2065   78.02 -0.2676  0.0136  0.2812  1112.0411  0.147599 -401.938286 -401.929558 -401.928613 -401.971381  32.919 -1794.666327 -1805.187771 -1815.263055 -1672.556214
80492    gdb_80493               CC1C2CN(C)C12C#N       2.14193    1.504110    1.257190   4.6987   81.94 -0.2238  0.0078  0.2316  1125.0777  0.158737 -382.038468 -382.029427 -382.028482 -382.071932  33.577 -1845.260496 -1856.474081 -1867.142362 -1716.644368
80493    gdb_80494               CC1C2NC(C)C12C#N       2.14027    1.462640    1.216650   3.7601   81.80 -0.2355  0.0171  0.2526  1143.5982  0.159487 -382.047178 -382.038272 -382.037328 -382.080422  33.687 -1850.726099 -1862.024398 -1872.693306 -1721.971920
80494    gdb_80495               CC1C2OC(C)C12C#C       2.20893    1.448480    1.209260   0.8526   83.68 -0.2306  0.0327  0.2634  1151.6309  0.156856 -385.821546 -385.812392 -385.811448 -385.854872  35.016 -1870.015098 -1881.158403 -1891.827311 -1741.672565
80495    gdb_80496               CC1C2OC(C)C12C#N       2.20352    1.460580    1.214770   3.1923   77.90 -0.2604  0.0108  0.2712  1125.2577  0.146807 -401.928455 -401.919709 -401.918765 -401.961583  32.736 -1788.497286 -1799.007435 -1809.083347 -1666.407880
80496    gdb_80497               CC1CC2C(O)C12C#C       2.21521    1.442300    1.247070   1.8275   83.66 -0.2313  0.0348  0.2661  1132.8188  0.157495 -385.828263 -385.819139 -385.818194 -385.861460  35.248 -1874.230076 -1885.392206 -1896.060487 -1745.806594
80497    gdb_80498               CC1CC2C(O)C12C#N       2.21100    1.454940    1.254690   4.9247   77.72 -0.2674  0.0143  0.2817  1105.8794  0.147433 -401.935954 -401.927233 -401.926288 -401.968956  32.976 -1793.202976 -1803.728812 -1813.804097 -1671.034504
80498    gdb_80499               CC1CC2N(C)C12C#C       2.14552    1.475100    1.248010   1.5098   87.53 -0.2368  0.0316  0.2684  1154.5285  0.168910 -365.932101 -365.922784 -365.921839 -365.965572  35.725 -1927.118417 -1939.047991 -1950.309267 -1792.129308
80499    gdb_80500               CC1CC2N(C)C12C#N       2.13861    1.487120    1.253510   4.9341   81.53 -0.2571  0.0105  0.2676  1129.1099  0.158781 -382.039225 -382.030279 -382.029335 -382.072536  33.552 -1845.735520 -1857.008719 -1867.677627 -1717.023384
80500    gdb_80501               CC1N2CC(C)C12C#C       2.14267    1.463870    1.212700   1.8607   87.24 -0.2257  0.0191  0.2448  1169.5285  0.169223 -365.937576 -365.928212 -365.927267 -365.971160  35.773 -1930.554029 -1942.454109 -1953.715386 -1795.635829
80501    gdb_80502               CC1N2CC(C)C12C#N       2.13635    1.476500    1.218310   4.8329   81.18 -0.2519 -0.0017  0.2502  1143.6379  0.159088 -382.043665 -382.034692 -382.033748 -382.077052  33.573 -1848.521660 -1859.777916 -1870.446824 -1719.857214
80502    gdb_80503               CC1N2CC(N)C12C#N       2.18137    1.481660    1.234080   5.7058   77.89 -0.2444 -0.0009  0.2435  1113.3826  0.148220 -398.088276 -398.079463 -398.078519 -398.121456  33.208 -1727.911292 -1738.378770 -1748.454682 -1605.494327
80503    gdb_80504               CC1N2CC(O)C12C#C       2.28846    1.451110    1.237670   1.6962   80.35 -0.2334  0.0123  0.2457  1113.5097  0.145796 -401.865449 -401.856440 -401.855496 -401.898634  34.402 -1748.960454 -1759.305568 -1769.381480 -1626.906816
80504    gdb_80505               CC1N2CC(O)C12C#N       2.28473    1.462800    1.242580   3.6776   74.43 -0.2608 -0.0081  0.2527  1087.6852  0.135625 -417.971077 -417.962462 -417.961518 -418.004065  32.204 -1666.638804 -1676.341975 -1685.824891 -1550.838920
80505    gdb_80506               CC1NC2C(N)C12C#N       2.22693    1.465230    1.233040   4.6280   78.28 -0.2306  0.0170  0.2477  1109.1485  0.148748 -398.091618 -398.082921 -398.081976 -398.124593  33.113 -1730.008428 -1740.548696 -1750.623981 -1607.462822
80506    gdb_80507               CC1NC2C(O)C12C#N       2.29985    1.467240    1.237690   4.5244   74.21 -0.2518  0.0106  0.2624  1083.1597  0.136401 -417.974281 -417.965973 -417.965029 -418.006947  31.760 -1668.649342 -1678.545159 -1688.028075 -1552.647401
80507    gdb_80508               CC1OC2C(N)C12C#N       2.28903    1.462200    1.232680   3.8329   74.47 -0.2397  0.0106  0.2504  1091.2380  0.135862 -417.972065 -417.963427 -417.962483 -418.005069  32.328 -1667.258783 -1676.947521 -1686.430437 -1551.468939
80508    gdb_80509               CC1OC2C(O)C12C#C       2.35853    1.452000    1.233050   1.0533   76.05 -0.2360  0.0257  0.2617  1092.4062  0.133635 -421.747096 -421.738449 -421.737505 -421.779927  33.327 -1686.963820 -1696.647539 -1706.130455 -1571.425608
80509    gdb_80510               CC1OC2C(O)C12C#N       2.35271    1.463650    1.238870   3.2399   70.44 -0.2629  0.0034  0.2664  1066.2808  0.123449 -437.853029 -437.844764 -437.843820 -437.885685  31.125 -1604.833560 -1613.867807 -1622.757727 -1495.562907
80510    gdb_80511               CN1C2CC(N)C12C#N       2.18602    1.487340    1.257720   4.1073   78.14 -0.2416  0.0080  0.2496  1102.1481  0.148063 -398.084706 -398.075919 -398.074975 -398.117848  33.102 -1725.671085 -1736.154878 -1746.230790 -1603.230274
80511    gdb_80512               CN1C2CC(O)C12C#C       2.27339    1.466880    1.271440   0.9983   80.49 -0.2348  0.0253  0.2601  1100.7529  0.145501 -401.859911 -401.850892 -401.849947 -401.893163  34.371 -1745.485309 -1755.824148 -1765.899432 -1623.473715
80512    gdb_80513               CN1C2CC(O)C12C#N       2.26767    1.478050    1.276470   3.7687   74.65 -0.2542  0.0046  0.2589  1075.3990  0.135304 -417.966580 -417.957933 -417.956989 -417.999663  32.214 -1663.816896 -1673.499987 -1682.982903 -1548.076626
80513    gdb_80514               CN1CC2C(N)C12C#N       2.19797    1.507000    1.261570   4.4503   78.58 -0.2156  0.0052  0.2209  1095.9868  0.147771 -398.082242 -398.073318 -398.072374 -398.115537  33.258 -1724.124903 -1734.522727 -1744.598639 -1601.780101
80514    gdb_80515               CN1CC2C(O)C12C#C       2.28713    1.497330    1.285310   2.0607   80.71 -0.2070  0.0244  0.2315  1089.6406  0.145420 -401.856857 -401.847828 -401.846884 -401.889999  34.386 -1743.568897 -1753.901460 -1763.977372 -1621.488276
80515    gdb_80516               CN1CC2C(O)C12C#N       2.27925    1.511400    1.293260   5.2520   74.76 -0.2269  0.0030  0.2299  1063.5418  0.135263 -417.963176 -417.954522 -417.953578 -417.996153  32.207 -1661.680855 -1671.359554 -1680.842470 -1545.874069
80516    gdb_80517               NC1C2CC(O)C12C#N       2.27697    1.443630    1.270530   4.3613   74.83 -0.2350  0.0167  0.2517  1077.5692  0.136881 -417.982270 -417.973709 -417.972765 -418.015155  32.412 -1673.662512 -1683.399569 -1692.882485 -1557.797995
80517    gdb_80518               OC1C2CC(O)C12C#C       2.36720    1.430310    1.281580   3.1951   76.30 -0.2397  0.0298  0.2694  1075.8320  0.134647 -421.758627 -421.750108 -421.749164 -421.791262  33.326 -1694.199626 -1703.963666 -1713.446582 -1578.538423
80518    gdb_80519               OC1C2CC(O)C12C#N       2.35766    1.436230    1.278220   4.0763   70.57 -0.2695  0.0092  0.2788  1053.3217  0.124702 -437.865200 -437.857112 -437.856168 -437.897661  30.972 -1612.470972 -1621.616288 -1630.506208 -1503.077955
80519    gdb_80520               CC1C2CC(C)C12C=O       2.06949    1.454630    1.216970   3.1827   84.94 -0.2407 -0.0160  0.2247  1179.1999  0.181296 -387.083702 -387.074349 -387.073405 -387.117513  35.169 -2034.177728 -2046.973264 -2058.828164 -1892.768574
80520    gdb_80521               CC1C2CC(O)C12C=O       2.15457    1.465110    1.250250   2.2776   77.89 -0.2459 -0.0212  0.2247  1121.9480  0.158025 -423.012242 -423.003230 -423.002285 -423.045754  33.742 -1853.002702 -1864.234485 -1874.902766 -1724.520861
80521    gdb_80522               CC1C2CN(C)C12C=O       2.15891    1.497640    1.264130   3.6418   82.11 -0.2084 -0.0181  0.1903  1133.5246  0.169214 -403.112438 -403.103152 -403.102208 -403.146220  34.366 -1903.605655 -1915.554054 -1926.815958 -1768.555678
80522    gdb_80523               CC1C2OC(C)C12C=O       2.18151    1.472060    1.214670   2.5200   77.84 -0.2472 -0.0253  0.2219  1136.2957  0.157105 -423.002615 -422.993531 -422.992587 -423.036212  33.652 -1846.961672 -1858.148275 -1868.817183 -1718.533170
80523    gdb_80524               CC1CC2C(O)C12C=O       2.26113    1.418110    1.231880   2.9971   77.40 -0.2449 -0.0274  0.2175  1129.1383  0.157610 -423.008319 -422.999242 -422.998298 -423.041785  33.928 -1850.540984 -1861.731979 -1872.400887 -1722.030278
80524    gdb_80525               CC1CC2N(C)C12C=O       2.10704    1.503820    1.245110   3.1313   81.32 -0.2414 -0.0253  0.2161  1141.8115  0.169281 -403.115305 -403.106081 -403.105137 -403.149000  34.372 -1905.404723 -1917.392028 -1928.653932 -1770.300153
80525    gdb_80526               CC1N2CC(C)C12C=O       2.13373    1.476680    1.216620   3.0464   80.89 -0.2387 -0.0308  0.2079  1154.8177  0.169606 -403.118277 -403.109031 -403.108087 -403.152047  34.396 -1907.269680 -1919.243179 -1930.505083 -1772.212173
80526    gdb_80527               CC1N2CC(O)C12C=O       2.23198    1.484260    1.250780   1.7936   73.95 -0.2457 -0.0357  0.2100  1096.9030  0.146217 -439.046337 -439.037443 -439.036499 -439.079753  32.985 -1725.793450 -1736.210099 -1746.286011 -1603.628742
80527    gdb_80528               CC1OC2C(O)C12C=O       2.39348    1.433680    1.219350   2.6191   70.10 -0.2477 -0.0356  0.2121  1088.2558  0.133591 -458.925972 -458.917297 -458.916353 -458.959177  32.137 -1662.534267 -1672.199788 -1681.682704 -1546.974720
80528    gdb_80529               CN1C2CC(O)C12C=O       2.20286    1.511000    1.274000   1.9529   74.26 -0.2406 -0.0308  0.2097  1086.4686  0.145877 -439.042968 -439.034038 -439.033094 -439.076451  33.038 -1723.679372 -1734.073431 -1744.149343 -1601.556708
80529    gdb_80530               CN1CC2C(O)C12C=O       2.29119    1.485650    1.268340   3.2393   74.35 -0.2179 -0.0315  0.1864  1086.4133  0.145680 -439.038685 -439.029725 -439.028781 -439.072037  33.090 -1720.991751 -1731.366984 -1741.442897 -1598.786883
80530    gdb_80531               OC1C2CC(O)C12C=O       2.29819    1.473320    1.303710   1.3777   70.10 -0.2486 -0.0290  0.2196  1053.0229  0.135160 -458.939547 -458.931223 -458.930279 -458.972418  31.615 -1671.052702 -1680.938479 -1690.421395 -1555.283567
80531    gdb_80532               CC1C2CC(C)C1C2=O       2.34064    1.561770    1.251870   3.0158   82.23 -0.2287  0.0007  0.2294  1117.8953  0.183530 -387.100096 -387.091619 -387.090675 -387.132665  33.414 -2044.465110 -2057.810344 -2069.665244 -1902.276591
80532    gdb_80533               CC1C2CC(O)C1C2=O       2.50046    1.560030    1.286430   2.8778   75.29 -0.2353 -0.0044  0.2309  1055.6818  0.159825 -423.027659 -423.019440 -423.018495 -423.059989  32.220 -1862.677008 -1874.406406 -1885.074687 -1733.453452
80533    gdb_80534               CC1C2CN(C)C1C2=O       2.13745    1.807420    1.298750   2.2158   79.36 -0.2028 -0.0090  0.1938  1073.9814  0.171317 -403.132330 -403.123850 -403.122906 -403.165119  32.660 -1916.088064 -1928.542235 -1939.804139 -1780.414970
80534    gdb_80535               CC1C2OC(C)C1C2=O       2.47642    1.596680    1.275640   2.8084   75.64 -0.2262 -0.0167  0.2095  1068.2989  0.158973 -423.016362 -423.008063 -423.007119 -423.048836  32.152 -1855.588039 -1867.267236 -1877.936144 -1726.454844
80535    gdb_80536               CC1CC2C(O)C1C2=O       2.53981    1.513610    1.296840   3.6216   74.86 -0.2321 -0.0018  0.2303  1070.2070  0.159575 -423.029336 -423.021105 -423.020160 -423.061734  32.213 -1863.729340 -1875.451209 -1886.119489 -1734.548455
80536    gdb_80537               CC1CC2N(C)C1C2=O       2.19460    1.756920    1.298030   3.3260   78.76 -0.2319 -0.0074  0.2244  1076.4055  0.171281 -403.132828 -403.124432 -403.123488 -403.165402  32.689 -1916.400563 -1928.907445 -1940.169349 -1780.592556
80537    gdb_80538               CC1OC2C(O)C1C2=O       2.64727    1.566280    1.312400   2.8660   68.11 -0.2257 -0.0198  0.2059  1021.4474  0.135031 -458.942626 -458.934560 -458.933616 -458.974915  31.016 -1672.984802 -1683.032476 -1692.515392 -1556.850457
80538    gdb_80539               CN1C2CC(O)C1C2=O       2.57165    1.568530    1.303550   1.9048   72.42 -0.2444 -0.0111  0.2334  1034.5878  0.148159 -439.064368 -439.056423 -439.055479 -439.096592  31.061 -1737.108064 -1748.120220 -1758.196132 -1614.195366
80539    gdb_80540               CN1CC2C(O)C1C2=O       2.50802    1.556470    1.292690   3.9592   72.11 -0.2090 -0.0080  0.2010  1050.8095  0.147410 -439.052440 -439.044232 -439.043288 -439.084864  31.583 -1729.623137 -1740.470258 -1750.546170 -1606.835941
80540    gdb_80541               OC1C2CC(O)C1C2=O       2.70686    1.560980    1.323540   2.9434   67.52 -0.2386 -0.0195  0.2191   993.4509  0.137087 -458.957511 -458.949963 -458.949019 -458.989174  30.219 -1682.325274 -1692.697997 -1702.180913 -1565.798107
80541    gdb_80542                CC1C2CC(C)C1C2C       2.37559    1.415200    1.193120   0.1532   92.60 -0.2769  0.0909  0.3678  1236.5484  0.230438 -352.354513 -352.345286 -352.344342 -352.387558  37.031 -2340.104680 -2356.534121 -2370.761005 -2171.728955
80542    gdb_80543                CC1C2CC(C)C1C2O       2.39033    1.445230    1.216650   1.2749   85.08 -0.2548  0.0792  0.3340  1175.0539  0.206906 -388.280624 -388.271698 -388.270754 -388.313363  35.787 -2157.405435 -2172.246023 -2185.286915 -2001.952630
80543    gdb_80544                CC1C2CC(O)C1C2C       2.48251    1.434260    1.225930   1.3248   85.46 -0.2561  0.0799  0.3359  1171.4560  0.206785 -388.282846 -388.273886 -388.272942 -388.315627  35.832 -2158.799760 -2173.619012 -2186.659905 -2003.373311
80544    gdb_80545                CC1C2CC(O)C1C2O       2.50232    1.453040    1.234700   1.4551   77.87 -0.2481  0.0706  0.3187  1116.2018  0.183035 -424.206926 -424.198176 -424.197231 -424.239537  34.775 -1974.826044 -1987.999340 -1999.853613 -1832.407856
80545    gdb_80546                CC1C2OC(C)C1C2C       2.51776    1.453310    1.211670   1.5540   85.69 -0.2306  0.0947  0.3254  1184.3743  0.206150 -388.276392 -388.267361 -388.266417 -388.309337  35.705 -2154.749817 -2169.524516 -2182.565408 -1999.426279
80546    gdb_80547                CC1C2OC(C)C1C2O       2.52929    1.485720    1.235550   0.6980   78.14 -0.2286  0.0697  0.2983  1123.1362  0.182662 -424.201447 -424.192745 -424.191801 -424.234035  34.430 -1971.387922 -1984.591339 -1996.446239 -1828.955302
80547    gdb_80548                CC1CC2C(O)C1C2O       2.76282    1.360780    1.219070   2.5900   77.71 -0.2355  0.0635  0.2990  1135.4629  0.184126 -424.211446 -424.203226 -424.202282 -424.243482  33.708 -1977.662384 -1991.168261 -2003.023161 -1834.883379
80548    gdb_80549                CC1OC2C(O)C1C2O       2.91017    1.394180    1.231860   2.2121   70.81 -0.2257  0.0508  0.2765  1086.8928  0.159626 -460.129167 -460.121105 -460.120161 -460.161113  32.520 -1789.698339 -1801.525628 -1812.194536 -1659.977796
80549    gdb_80550                CN1C2CC(O)C1C2O       2.65497    1.478260    1.263620   2.9746   75.08 -0.2113  0.0670  0.2782  1081.1920  0.171633 -440.239413 -440.231106 -440.230162 -440.271634  33.311 -1846.607757 -1859.169860 -1870.431764 -1710.322215
80550    gdb_80551                OC1C2CC(O)C1C2O       2.69540    1.466970    1.286750   2.5507   70.22 -0.2439  0.0614  0.3052  1048.8323  0.160707 -460.141744 -460.133774 -460.132830 -460.173547  32.522 -1797.590519 -1809.475540 -1820.144448 -1667.780243
80551    gdb_80552               CC1C2C=CC(O)CN12       2.84993    1.331610    1.190140   1.7770   80.54 -0.2113  0.0097  0.2210  1137.0559  0.171730 -403.122022 -403.113568 -403.112624 -403.154822  33.147 -1909.619701 -1922.090187 -1933.352091 -1773.953510
80552    gdb_80553               CC1C2CC(C)C=CC12       2.76504    1.262740    1.145210   0.2610   91.23 -0.2259  0.0220  0.2479  1237.8041  0.207413 -351.164927 -351.156152 -351.155208 -351.197969  35.034 -2221.480379 -2236.416348 -2249.457240 -2066.473733
80553    gdb_80554               CC1C2CC(O)C=CC12       2.80136    1.277920    1.156470   1.2970   83.72 -0.2322  0.0169  0.2491  1180.1902  0.183791 -387.088288 -387.079710 -387.078765 -387.121207  33.917 -2037.055484 -2050.337339 -2062.191612 -1895.086593
80554    gdb_80555               CC1C2OC(C)C=CC12       2.74485    1.396020    1.234380   1.0313   84.56 -0.2288  0.0131  0.2419  1146.6356  0.182628 -387.086248 -387.077524 -387.076580 -387.119422  33.842 -2035.775365 -2048.965605 -2060.820505 -1893.966489
80555    gdb_80556               CC1CC2C(O)C2C=C1       2.78593    1.322220    1.197000   1.6103   83.70 -0.2278  0.0085  0.2363  1161.1469  0.183961 -387.089358 -387.080951 -387.080007 -387.122097  33.597 -2037.726918 -2051.116078 -2062.970978 -1895.645076
80556    gdb_80557               CC1OC2C(O)C2C=C1       2.79359    1.463860    1.269790   2.0960   77.02 -0.2229  0.0075  0.2304  1078.6218  0.159566 -423.009673 -423.001558 -423.000614 -423.042124  32.105 -1851.390631 -1863.185290 -1873.854198 -1722.243004
80557    gdb_80558               CN1C2CC(O)C=CC12       2.87537    1.321730    1.184550   1.9627   80.02 -0.2191  0.0037  0.2228  1135.2912  0.171901 -403.119170 -403.110744 -403.109800 -403.151984  33.036 -1907.830045 -1920.318102 -1931.580006 -1772.172640
80558    gdb_80559               OC1C2CC(O)C=CC12       2.83074    1.333660    1.204660   2.7181   76.33 -0.2321  0.0036  0.2357  1107.1418  0.160301 -423.012312 -423.004123 -423.003178 -423.044883  32.467 -1853.046627 -1864.794851 -1875.463131 -1723.974301
80559    gdb_80560                CC12CC(O)CC1C2O       2.36157    1.531700    1.326660   2.9414   77.87 -0.2172  0.0588  0.2760  1094.4562  0.183330 -424.227201 -424.218576 -424.217632 -424.259777  34.549 -1987.548789 -2000.800524 -2012.655424 -1845.108638
80560    gdb_80561                CC1C2CC(C)CC12C       2.22920    1.358280    1.129310   0.1280   92.46 -0.2458  0.0777  0.3235  1288.0027  0.229283 -352.370970 -352.361218 -352.360274 -352.405051  38.161 -2350.431596 -2366.531594 -2380.758478 -2182.705970
80561    gdb_80562                CC1C2CC(C)CC12O       2.26723    1.361850    1.134210   1.2251   85.06 -0.2432  0.0775  0.3206  1241.1748  0.205604 -388.294525 -388.285038 -388.284093 -388.328365  37.073 -2166.128438 -2180.616993 -2193.657257 -2011.366520
80562    gdb_80563                CC1C2CC(C)OC12C       2.23787    1.479810    1.225220   1.1877   85.79 -0.2281  0.0810  0.3091  1199.0550  0.204878 -388.299061 -388.289486 -388.288542 -388.332914  36.840 -2168.974818 -2183.408153 -2196.449045 -2014.221059
80563    gdb_80564                CC1C2CC(O)CC12C       2.26827    1.451250    1.245520   1.4345   85.27 -0.2468  0.0715  0.3183  1177.0767  0.206107 -388.296785 -388.287404 -388.286460 -388.330239  36.766 -2167.546608 -2182.101679 -2195.142571 -2012.542472
80564    gdb_80565                CC1C2CC(O)CC12O       2.27735    1.476900    1.257820   0.8964   77.84 -0.2435  0.0700  0.3135  1125.0098  0.182444 -424.220916 -424.211791 -424.210847 -424.254123  35.690 -1983.604895 -1996.542875 -2008.397775 -1841.560702
80565    gdb_80566                CC1C2OC(C)CC12C       2.32456    1.443090    1.173310   1.3588   85.75 -0.2306  0.0855  0.3161  1215.6652  0.205226 -388.295354 -388.285901 -388.284957 -388.328956  36.638 -2166.648642 -2181.158533 -2194.199425 -2011.737378
80566    gdb_80567                CC1C2OC(C)CC12O       2.36099    1.450180    1.179950   1.9329   78.45 -0.2327  0.0795  0.3122  1167.8101  0.181444 -424.218008 -424.208804 -424.207859 -424.251454  35.574 -1981.780099 -1994.668506 -2006.522778 -1839.885881
80567    gdb_80568                CC1C2OC(C)OC12C       2.32563    1.554480    1.251680   0.9811   78.81 -0.2388  0.0894  0.3282  1141.6011  0.180596 -424.224018 -424.214585 -424.213640 -424.257924  35.395 -1985.551428 -1998.296135 -2010.150408 -1843.945864
80568    gdb_80569              CC1CC2(C)C(O)C2O1       2.45905    1.473480    1.212900   1.8824   78.02 -0.2323  0.0768  0.3091  1148.0080  0.182021 -424.220921 -424.211971 -424.211027 -424.254090  34.959 -1983.608032 -1996.655827 -2008.510727 -1841.539995
80569    gdb_80570              CC1CC2(O)C(O)C2O1       2.48795    1.483200    1.218840   1.2907   70.72 -0.2319  0.0689  0.3008  1100.2417  0.158342 -460.142541 -460.133895 -460.132951 -460.175406  33.849 -1798.090644 -1809.551468 -1820.220376 -1668.946782
80570    gdb_80571              CC1CC2C(O)C2(C)C1       2.32413    1.379840    1.160010   1.2501   85.21 -0.2429  0.0744  0.3173  1226.9095  0.205881 -388.296876 -388.287486 -388.286542 -388.330531  36.812 -2167.603711 -2182.153135 -2195.194027 -2012.725705
80571    gdb_80572              CC1CC2C(O)C2(C)O1       2.34563    1.508740    1.278020   1.8922   78.11 -0.2322  0.0753  0.3075  1129.9398  0.181912 -424.224903 -424.215932 -424.214988 -424.258086  35.057 -1986.106773 -1999.141390 -2010.996290 -1844.047521
80572    gdb_80573              CC1CC2C(O)C2(O)C1       2.36548    1.383440    1.162060   1.2130   77.65 -0.2359  0.0699  0.3058  1180.0328  0.182308 -424.219682 -424.210631 -424.209686 -424.252983  35.622 -1982.830549 -1995.814965 -2007.669237 -1840.845342
80573    gdb_80574                CC1N2CC(O)CC12C       2.34359    1.493830    1.261470   1.1845   81.68 -0.2125  0.0695  0.2820  1142.1848  0.194170 -404.336107 -404.326877 -404.325933 -404.369382  36.047 -2043.617345 -2057.377990 -2069.825886 -1894.878260
80574    gdb_80575              CC1OC2C(O)C2(C)O1       2.42624    1.567320    1.299180   2.2329   71.27 -0.2298  0.0759  0.3057  1080.0304  0.157463 -460.144895 -460.136068 -460.135124 -460.177992  33.731 -1799.567800 -1810.915045 -1821.583953 -1670.569520
80575    gdb_80576                CN1C2CC(O)CC12C       2.40023    1.442610    1.268240   2.0425   81.95 -0.2130  0.0709  0.2839  1145.1258  0.194093 -404.332161 -404.322884 -404.321940 -404.365564  36.045 -2041.141195 -2054.872347 -2067.320243 -1892.482430
80576    gdb_80577                OC1C2CC(O)CC12O       2.37147    1.558650    1.338470   2.2682   70.36 -0.2176  0.0557  0.2733  1042.9695  0.159631 -460.150803 -460.142468 -460.141524 -460.183088  33.451 -1803.275123 -1814.931103 -1825.600011 -1673.767306
80577    gdb_80578             CC(=O)C1CC2C(O)C12       2.90238    1.394650    1.133950   3.7558   75.37 -0.2394 -0.0286  0.2108  1131.2270  0.158569 -423.014996 -423.006396 -423.005452 -423.048607  32.625 -1854.730861 -1866.221179 -1876.890087 -1726.311144
80578    gdb_80579             CC(=O)C1OC2C(O)C12       2.83185    1.418690    1.241370   4.2494   68.29 -0.2333 -0.0350  0.1983  1066.8601  0.133831 -458.925066 -458.916575 -458.915631 -458.958692  31.442 -1661.965744 -1671.746727 -1681.229643 -1546.670378
80579    gdb_80580             CC(=O)N1CC2C(O)C12       2.78897    1.489880    1.295140   2.5943   72.18 -0.2350  0.0164  0.2514  1046.8989  0.147021 -439.072913 -439.064252 -439.063307 -439.106562  32.052 -1742.470129 -1753.032988 -1763.108272 -1620.451631
80580    gdb_80581             CC1C2C(CN12)C(C)=O       3.62523    1.044030    0.968930   3.5798   79.58 -0.2316 -0.0148  0.2168  1311.1583  0.169353 -403.121826 -403.112533 -403.111589 -403.156543  34.001 -1909.496709 -1921.440716 -1932.702620 -1775.033453
80581    gdb_80582             CC1C2CC(C12)C(C)=O       3.47001    1.033710    0.967390   2.4879   83.09 -0.2386 -0.0076  0.2310  1336.8398  0.181216 -387.085306 -387.075940 -387.074996 -387.119856  34.793 -2035.184252 -2047.971630 -2059.826530 -1894.238828
80582    gdb_80583             CC1C2CC(C12)C(N)=O       3.48740    1.073910    0.960560   3.3606   79.53 -0.2422  0.0322  0.2744  1294.2231  0.170979 -403.157031 -403.147812 -403.146868 -403.191652  34.415 -1931.588164 -1943.578606 -1954.840510 -1797.064667
80583    gdb_80584             CC1C2CC(N12)C(C)=O       3.30136    1.131380    0.999600   2.8240   79.59 -0.2335 -0.0129  0.2206  1269.1449  0.169371 -403.125076 -403.115853 -403.114908 -403.159689  34.022 -1911.536114 -1923.524045 -1934.785322 -1777.007597
80584    gdb_80585             CC1C2CC(N12)C(N)=O       3.48432    1.102860    1.032150   3.3113   75.86 -0.2332  0.0356  0.2688  1232.3815  0.159774 -419.200143 -419.191381 -419.190437 -419.233970  33.173 -1810.037160 -1821.425194 -1832.094102 -1681.392795
80585    gdb_80586             CC1C2CN(C12)C(C)=O       2.75142    1.283280    1.167920   3.7203   80.56 -0.2250  0.0329  0.2579  1176.9114  0.169800 -403.146577 -403.137217 -403.136273 -403.181459  33.996 -1925.028185 -1936.930148 -1948.192052 -1790.668468
80586    gdb_80587             CC1C2CN(C12)C(N)=O       2.72309    1.402900    1.233540   3.4378   75.99 -0.2265  0.0537  0.2802  1100.4820  0.160107 -419.209470 -419.200770 -419.199826 -419.242848  33.091 -1815.889937 -1827.316876 -1837.985784 -1686.963820
80587    gdb_80588     CC1C2[NH2+]C(C12)C([O-])=O       3.70581    1.093650    0.989640   5.3306   71.92 -0.2449  0.0202  0.2651  1230.0749  0.148431 -439.081515 -439.073330 -439.072386 -439.114662  30.849 -1747.867961 -1758.729514 -1768.805426 -1625.534454
80588    gdb_80589             CC1C2OC(C12)C(C)=O       3.63667    1.090200    0.984810   3.4915   76.16 -0.2339 -0.0165  0.2175  1274.1034  0.156687 -422.998968 -422.989767 -422.988823 -423.033519  33.395 -1844.673147 -1855.786331 -1866.455239 -1716.843289
80589    gdb_80590             CC1C2OC(C12)C(N)=O       3.79145    1.103340    1.001030   2.8201   72.09 -0.2349  0.0308  0.2658  1227.1114  0.147146 -439.078176 -439.069450 -439.068506 -439.111839  32.647 -1745.772709 -1756.294780 -1766.370692 -1623.762996
80590    gdb_80591             CN1C2CC(C12)C(C)=O       3.59727    1.054580    0.987400   3.0914   79.93 -0.2361 -0.0127  0.2234  1294.2551  0.169170 -403.117921 -403.108635 -403.107691 -403.152802  33.949 -1907.046287 -1918.994686 -1930.256590 -1772.685942
80591    gdb_80592             NC(=O)C1CC2C(O)C12       2.95502    1.417990    1.141980   5.0496   71.91 -0.2332  0.0104  0.2436  1092.7571  0.148554 -439.088285 -439.079974 -439.079030 -439.121588  31.983 -1752.116197 -1762.898684 -1772.974596 -1629.880581
80592    gdb_80593             NC(=O)C1OC2C(O)C12       2.97892    1.444410    1.183090   5.5319   65.29 -0.2226 -0.0076  0.2150  1047.4050  0.124002 -474.997809 -474.989733 -474.988788 -475.030885  30.654 -1559.008460 -1568.160679 -1577.049971 -1449.745338
80593    gdb_80594             NC(=O)N1CC2C(O)C12       2.73736    1.453980    1.370540   3.5550   68.21 -0.2284  0.0411  0.2695  1013.5657  0.136548 -455.132403 -455.124046 -455.123102 -455.165576  31.791 -1631.196468 -1641.060909 -1650.543825 -1515.256650
80594    gdb_80595     [NH3+]C1C2CC(C12)C([O-])=O       3.48834    1.115420    1.010720  16.3637   77.46 -0.1604 -0.0317  0.1287  1202.7559  0.147882 -438.997483 -438.989119 -438.988174 -439.031035  31.433 -1695.137125 -1705.886354 -1715.961639 -1573.057759
80595    gdb_80596     NC1C2[NH2+]C(C12)C([O-])=O       3.75994    1.114380    1.009650   6.1750   68.28 -0.2425  0.0247  0.2672  1186.3783  0.137983 -455.128610 -455.120686 -455.119742 -455.161430  30.136 -1628.816326 -1638.952479 -1648.435395 -1512.654998
80596    gdb_80597     [NH3+]C1C2OC(C12)C([O-])=O       3.82179    1.151200    1.056740  15.8169   68.39 -0.1694 -0.0243  0.1452  1135.2319  0.123801 -474.919168 -474.911284 -474.910340 -474.952344  29.484 -1509.660525 -1518.933225 -1527.823145 -1400.460153
80597    gdb_80598     OC1C2[NH2+]C(C12)C([O-])=O       3.80368    1.112910    1.008800   4.6505   64.49 -0.2475  0.0189  0.2664  1163.6122  0.125125 -475.006418 -474.998618 -474.997674 -475.039184  29.377 -1564.410685 -1573.736096 -1582.626016 -1454.953035
80598    gdb_80599               CC1C2CC(C1C)C2=O       2.66413    1.448610    1.227010   3.0094   81.70 -0.2303 -0.0001  0.2303  1123.3114  0.183656 -387.101534 -387.093177 -387.092233 -387.133989  33.216 -2045.367468 -2058.788003 -2070.642903 -1903.107413
80599    gdb_80600               CC1C2CC(C1O)C2=O       2.79225    1.466790    1.251260   3.0455   74.81 -0.2363 -0.0043  0.2321  1066.1570  0.159718 -423.029027 -423.020781 -423.019837 -423.061495  32.158 -1863.535440 -1875.247896 -1885.916804 -1734.398480
80600    gdb_80601               CC1C2CC(N1C)C2=O       2.78091    1.480220    1.262730   3.4422   78.84 -0.2065 -0.0063  0.2002  1086.0976  0.171205 -403.128136 -403.119763 -403.118818 -403.160706  32.726 -1913.456291 -1925.977606 -1937.238882 -1777.645773
80601    gdb_80602               CC1C2NC(C1C)C2=O       2.79804    1.444990    1.211600   1.9885   78.82 -0.2371 -0.0005  0.2366  1108.2305  0.172216 -403.141668 -403.133395 -403.132451 -403.174141  32.487 -1921.947743 -1934.531808 -1945.793712 -1786.076357
80602    gdb_80603               CC1C2NC(C1O)C2=O       2.90851    1.462140    1.239220   1.6940   71.75 -0.2452 -0.0124  0.2328  1050.3602  0.148976 -439.070492 -439.062616 -439.061672 -439.102693  30.862 -1740.950929 -1752.006383 -1762.082295 -1618.023799
80603    gdb_80604               CC1C2OC(C1C)C2=O       2.79492    1.460510    1.231340   2.7168   74.74 -0.2478 -0.0134  0.2344  1087.1776  0.159077 -423.020094 -423.011838 -423.010894 -423.052698  31.926 -1857.929902 -1869.636083 -1880.304991 -1728.878284
80604    gdb_80605               CC1C2OC(C1O)C2=O       2.90258    1.476940    1.258390   1.7872   67.82 -0.2551 -0.0253  0.2298  1030.5554  0.135676 -458.947309 -458.939406 -458.938461 -458.979672  30.438 -1675.923427 -1686.073385 -1695.555673 -1559.835517
80605    gdb_80606               OC1C2CC(C1O)C2=O       2.94834    1.471400    1.278360   2.8225   67.63 -0.2404 -0.0140  0.2263  1009.8625  0.136873 -458.957135 -458.949446 -458.948502 -458.989205  30.191 -1682.089330 -1692.373575 -1701.856491 -1565.817560
80606    gdb_80607               OC1C2NC(C1O)C2=O       3.07129    1.475560    1.267830   1.7274   64.44 -0.2528 -0.0228  0.2300   992.2375  0.125902 -474.996617 -474.989313 -474.988368 -475.028263  28.897 -1558.260469 -1567.897125 -1576.786417 -1448.100009
80607    gdb_80608               OC1C2OC(C1O)C2=O       3.06934    1.490470    1.287110   1.3697   60.50 -0.2632 -0.0365  0.2267   972.9289  0.112671 -494.872405 -494.865062 -494.864118 -494.904208  28.467 -1492.587260 -1501.310890 -1509.607814 -1389.262883
80608    gdb_80609              CC1(C)C2CC(C2)C1O       2.10630    1.816360    1.449170   1.2997   84.51 -0.2581  0.0783  0.3364  1066.8849  0.206689 -388.283277 -388.274504 -388.273559 -388.315712  35.842 -2159.070216 -2174.006813 -2187.047078 -2003.426649
80609    gdb_80610              CC1(C)C2CC(O2)C1O       2.13043    1.869010    1.474560   1.8183   76.74 -0.2409  0.0789  0.3197  1023.4872  0.182836 -424.208022 -424.199600 -424.198656 -424.240235  34.186 -1975.513794 -1988.892913 -2000.747813 -1832.845857
80610    gdb_80611              CC1(O)C2CC(C2)C1O       2.13216    1.864600    1.470970   1.4660   77.31 -0.2523  0.0690  0.3213  1018.6650  0.183056 -424.215175 -424.206703 -424.205759 -424.247293  34.665 -1980.002366 -1993.350109 -2005.205009 -1837.274816
80611    gdb_80612              CC1(O)C2CC(O2)C1O       2.16114    1.931520    1.489170   0.8432   69.75 -0.2366  0.0735  0.3101   975.3371  0.158971 -460.137728 -460.129516 -460.128572 -460.169760  33.132 -1795.070443 -1806.803606 -1817.472514 -1665.403866
80612    gdb_80613              CC1C2CC(C2)C1(C)C       2.02967    1.780480    1.420310   0.0488   91.28 -0.2827  0.0813  0.3640  1122.4623  0.230283 -352.356047 -352.347086 -352.346142 -352.388567  37.012 -2341.067279 -2357.663637 -2371.890521 -2172.362112
80613    gdb_80614              CC1C2CC(C2)C1(C)O       2.05654    1.836700    1.434080   1.2901   84.29 -0.2515  0.0724  0.3239  1074.4250  0.206397 -388.287053 -388.278320 -388.277376 -388.319356  35.991 -2161.439690 -2176.401387 -2189.442279 -2005.713292
80614    gdb_80615              CC1C2CC(O2)C1(C)C       2.06522    1.829850    1.449070   1.5854   83.93 -0.2402  0.0828  0.3230  1077.6086  0.205949 -388.279996 -388.271180 -388.270236 -388.312482  35.757 -2157.011359 -2171.920973 -2184.961865 -2001.399795
80615    gdb_80616              CC1C2CC(O2)C1(C)O       2.10542    1.870270    1.470210   1.0532   77.00 -0.2348  0.0721  0.3069  1029.3133  0.182173 -424.209932 -424.201340 -424.200396 -424.242258  34.660 -1976.712336 -1989.984779 -2001.839679 -1834.115308
80616    gdb_80617              CC1C2CC(C2)C11CC1       2.32506    1.794760    1.354070   0.2023   88.88 -0.2571  0.0917  0.3488  1080.7962  0.207979 -351.136680 -351.128735 -351.127791 -351.168525  33.284 -2203.755132 -2219.211934 -2232.252826 -2047.997358
80617    gdb_80618              CC1C2CC(C2)C11CO1       2.35606    1.829580    1.361340   1.8198   81.47 -0.2507  0.0878  0.3385  1040.6833  0.184073 -387.062933 -387.055215 -387.054270 -387.094711  31.643 -2021.144993 -2034.966506 -2046.820779 -1878.460114
80618    gdb_80619              CC1C2CC(O2)C11CC1       2.36394    1.813640    1.365510   1.6541   81.32 -0.2393  0.0822  0.3215  1043.0899  0.183794 -387.055972 -387.048153 -387.047209 -387.087827  32.006 -2016.776903 -2030.535038 -2042.389938 -1874.140342
80619    gdb_80620              CC1C2CC(O2)C11CN1       2.38727    1.830130    1.371040   2.8764   77.60 -0.2313  0.0699  0.3012  1020.5470  0.172659 -403.096938 -403.089293 -403.088349 -403.128683  31.042 -1893.879265 -1906.857406 -1918.119310 -1757.551053
80620    gdb_80621              CC1C2CC(O2)C11CO1       2.39945    1.845410    1.372400   3.1176   73.93 -0.2398  0.0752  0.3150  1003.8521  0.159773 -422.979742 -422.972160 -422.971215 -423.011496  30.376 -1832.608659 -1844.737781 -1855.406061 -1703.023658
80621    gdb_80622              OC1C2CC(C2)C11CC1       2.39920    1.808340    1.379330   1.5858   81.73 -0.2516  0.0765  0.3281  1029.9471  0.184680 -387.064153 -387.056482 -387.055538 -387.095774  31.985 -2021.910554 -2035.761560 -2047.616460 -1879.127156
80622    gdb_80623              OC1C2CC(C2)C11CN1       2.41613    1.826600    1.385000   1.3996   78.02 -0.2351  0.0693  0.3044  1007.2992  0.173564 -403.105577 -403.098063 -403.097119 -403.137122  31.034 -1899.300316 -1912.360660 -1923.622564 -1762.846601
80623    gdb_80624              OC1C2CC(C2)C11CO1       2.45635    1.852380    1.394830   2.1442   74.70 -0.2502  0.0690  0.3192   986.1011  0.160635 -422.988238 -422.980783 -422.979839 -423.019796  30.367 -1837.939976 -1850.148791 -1860.817699 -1708.231983
80624    gdb_80625              OC1C2CC(O2)C11CC1       2.46502    1.831860    1.396760   1.1927   74.57 -0.2361  0.0647  0.3007   989.9492  0.160331 -422.981083 -422.973519 -422.972574 -423.012751  30.736 -1833.450149 -1845.590565 -1856.258846 -1703.811182
80625    gdb_80626              OC1C2CC(O2)C11CN1       2.48895    1.847720    1.402770   2.7081   70.86 -0.2300  0.0570  0.2869   967.4724  0.149188 -439.021493 -439.014104 -439.013159 -439.053049  29.767 -1710.203616 -1721.564666 -1731.639951 -1586.871742
80626    gdb_80627              OC1C2CC(O2)C11CO1       2.50076    1.864630    1.404820   2.7174   67.13 -0.2375  0.0541  0.2916   950.5018  0.136259 -458.903519 -458.896184 -458.895240 -458.935073  29.148 -1648.444808 -1658.951191 -1668.434107 -1531.849243
80627    gdb_80628               CC1C(C#N)C2CN1C2       2.73152    1.596610    1.263980   3.4097   78.92 -0.2447  0.0310  0.2757  1042.3256  0.161746 -382.054540 -382.046812 -382.045868 -382.086598  30.437 -1855.345820 -1867.383325 -1878.052233 -1725.847415
80628    gdb_80629               CC1C2CC(C2)C1C#C       2.62794    1.557960    1.232670   0.7227   87.57 -0.2532  0.0563  0.3094  1102.3368  0.183625 -349.916568 -349.908337 -349.907393 -349.948894  33.364 -2065.975491 -2079.475720 -2091.330620 -1923.890511
80629    gdb_80630               CC1C2CC(C2)C1C#N       2.64179    1.574040    1.244580   4.1224   82.15 -0.3024  0.0372  0.3395  1073.6750  0.173440 -366.026026 -366.018160 -366.017216 -366.058193  31.236 -1986.057200 -1998.897289 -2010.159193 -1850.249820
80630    gdb_80631               CC1C2CC(O2)C1C#C       2.74859    1.571570    1.248950   1.8633   80.40 -0.2435  0.0502  0.2937  1061.7921  0.159354 -385.836837 -385.828791 -385.827846 -385.869092  32.029 -1879.610338 -1891.448923 -1902.117203 -1750.595743
80631    gdb_80632               CC1C2CC(O2)C1C#N       2.76245    1.589070    1.260840   4.9592   75.07 -0.2666  0.0301  0.2966  1033.2599  0.149146 -401.945337 -401.937664 -401.936720 -401.977418  29.900 -1799.090893 -1810.274359 -1820.350271 -1676.344485
80632    gdb_80633               CC1C2CN(C2)C1C#N       2.66902    1.635830    1.270930   4.7099   78.47 -0.2481  0.0211  0.2691  1039.6800  0.161758 -382.049657 -382.041950 -382.041006 -382.081652  30.401 -1852.281694 -1864.332377 -1875.001285 -1722.743756
80633    gdb_80634               CN1C2CC(C2)C1C#N       2.56097    1.606960    1.212470   4.6520   79.59 -0.2287  0.0295  0.2582  1073.8670  0.161367 -382.054135 -382.046369 -382.045425 -382.086263  30.535 -1855.091679 -1867.105339 -1877.774247 -1725.637200
80634    gdb_80635               NC1C2CC(N2)C1C#N       2.79909    1.583220    1.271200   4.6829   75.49 -0.2375  0.0326  0.2701  1022.4703  0.151395 -398.109101 -398.101569 -398.100625 -398.140971  29.940 -1740.979167 -1752.250484 -1762.326396 -1617.740165
80635    gdb_80636               NC1C2CN(C2)C1C#N       2.72339    1.647050    1.289150   3.7252   74.93 -0.2316  0.0167  0.2483  1009.8635  0.150846 -398.095034 -398.087394 -398.086450 -398.126992  30.069 -1732.151998 -1743.355544 -1753.431456 -1608.968217
80636    gdb_80637               OC1C2CC(C2)C1C#C       2.83294    1.556900    1.266670   1.4382   80.72 -0.2564  0.0383  0.2947  1045.3836  0.159957 -385.844800 -385.836777 -385.835833 -385.877073  32.071 -1884.607192 -1896.460210 -1907.129118 -1755.603892
80637    gdb_80638               OC1C2CC(C2)C1C#N       2.83252    1.568530    1.272250   3.8744   75.39 -0.2809  0.0259  0.3068  1021.8555  0.149830 -401.952354 -401.944752 -401.943808 -401.984318  29.972 -1803.494124 -1814.722143 -1824.798055 -1680.674297
80638    gdb_80639               OC1C2CC(N2)C1C#N       2.84678    1.592760    1.285110   5.8366   71.87 -0.2565  0.0330  0.2895   999.6553  0.138885 -417.989736 -417.982450 -417.981506 -418.021475  28.827 -1678.347494 -1688.884625 -1698.367541 -1561.763852
80639    gdb_80640               OC1C2CC(O2)C1C#C       2.87201    1.594030    1.285330   2.0753   73.29 -0.2453  0.0442  0.2895  1006.1101  0.135923 -421.764160 -421.756410 -421.755465 -421.796288  30.640 -1697.671634 -1707.918228 -1717.400517 -1581.692283
80640    gdb_80641               OC1C2CC(O2)C1C#N       2.88486    1.607520    1.294140   5.1658   68.03 -0.2679  0.0248  0.2927   980.1663  0.125807 -437.871472 -437.864168 -437.863224 -437.903318  28.388 -1616.406708 -1626.043991 -1634.933911 -1506.627774
80641    gdb_80642               OC1C2CN(C2)C1C#N       2.85637    1.635020    1.302150   4.1734   71.65 -0.2475  0.0112  0.2587   986.5789  0.138091 -417.975584 -417.968120 -417.967175 -418.007401  29.167 -1669.466987 -1679.892421 -1689.374710 -1552.932290
80642    gdb_80643               CC1C2CC(C2)C1C=O       2.64932    1.437830    1.156160   3.0011   82.26 -0.2424 -0.0204  0.2220  1139.2353  0.183733 -387.091818 -387.083579 -387.082635 -387.124960  32.169 -2039.270591 -2052.765172 -2064.620072 -1897.441634
80643    gdb_80644               CC1C2CC(C2)N1C=O       2.73864    1.532170    1.200240   4.1426   80.48 -0.2322  0.0351  0.2673  1092.8282  0.172859 -403.162966 -403.155022 -403.154078 -403.195518  31.121 -1935.312430 -1948.102946 -1959.364850 -1799.490617
80644    gdb_80645               CC1C2CC(O2)C1C=O       2.73143    1.470620    1.177530   3.1380   75.01 -0.2426 -0.0232  0.2193  1092.7020  0.159552 -423.014128 -423.006095 -423.005151 -423.046976  30.823 -1854.186184 -1866.032298 -1876.701206 -1725.287677
80645    gdb_80646               OC1C2CC(C2)C1C=O       2.96585    1.516090    1.246460   3.0340   74.68 -0.2567 -0.0370  0.2197  1043.6809  0.160526 -423.022341 -423.014734 -423.013790 -423.054491  30.213 -1859.339915 -1871.453349 -1882.122257 -1730.003407
80646    gdb_80647               OC1C2CC(O2)C1C=O       3.05313    1.553680    1.269980   3.8006   67.38 -0.2577 -0.0404  0.2173   999.3656  0.135960 -458.939594 -458.932035 -458.931091 -458.971948  29.074 -1671.082195 -1681.448016 -1690.930932 -1554.988637
80647    gdb_80648               OC1C2CN(C2)C1C=O       2.99265    1.577660    1.277210   2.2332   70.88 -0.2390 -0.0420  0.1970  1006.6078  0.148975 -439.049875 -439.042472 -439.041528 -439.081659  29.378 -1728.013576 -1739.365842 -1749.441754 -1604.824775
80648    gdb_80649               CC1=CC2CC(C2)C1O       2.55518    1.649590    1.248240   1.4201   83.67 -0.2317  0.0149  0.2465  1089.5876  0.184180 -387.091961 -387.083790 -387.082846 -387.124116  33.088 -2039.360324 -2052.897576 -2064.752476 -1896.912016
80649    gdb_80650               CC1=CC2CC(O2)C1O       2.64197    1.700770    1.294700   2.0914   76.11 -0.2388  0.0018  0.2405  1034.3742  0.160473 -423.015176 -423.007371 -423.006427 -423.047111  31.248 -1854.843813 -1866.833000 -1877.501908 -1725.372391
80650    gdb_80651               CC1C2CC(C2)C=C1C       2.47835    1.638200    1.225570   0.2467   90.92 -0.2210  0.0260  0.2470  1141.1735  0.207673 -351.164864 -351.156464 -351.155520 -351.197184  34.280 -2221.440846 -2236.612131 -2249.653023 -2065.981139
80651    gdb_80652               CC1C2CC(O2)C=C1C       2.54658    1.679930    1.257970   1.7555   83.38 -0.2272  0.0106  0.2378  1090.9825  0.183543 -387.087015 -387.078791 -387.077846 -387.119302  32.874 -2036.256665 -2049.760659 -2061.614931 -1893.891188
80652    gdb_80653               CC1C2CC(C2)CC1=O       2.46458    1.710140    1.253080   2.7139   81.32 -0.2336 -0.0154  0.2182  1078.1956  0.184110 -387.118426 -387.110417 -387.109472 -387.151053  32.062 -2055.967350 -2069.606258 -2081.460531 -1913.815226
80653    gdb_80654               CC1C2CC(C2)NC1=O       2.53445    1.747510    1.284820   3.6711   78.42 -0.2358  0.0288  0.2646  1043.9561  0.173477 -403.186191 -403.178342 -403.177398 -403.218341  31.564 -1949.886326 -1962.736455 -1973.998359 -1813.812254
80654    gdb_80655               CC1C2CC(C2)OC1=N       2.50596    1.801250    1.305980   3.0818   79.51 -0.2485  0.0251  0.2736  1036.6393  0.173260 -403.159715 -403.152038 -403.151094 -403.191737  31.063 -1933.272398 -1946.230459 -1957.492363 -1797.118005
80655    gdb_80656               CC1C2CC(C2)OC1=O       2.53371    1.799670    1.313470   4.2917   74.43 -0.2582  0.0098  0.2680  1016.5001  0.161063 -423.062022 -423.054489 -423.053545 -423.093851  30.142 -1884.240100 -1896.399969 -1907.068877 -1754.702162
80656    gdb_80657               CC1C2CC(CC1=O)O2       2.53389    1.752400    1.275480   2.1278   74.00 -0.2415 -0.0193  0.2222  1030.7955  0.160149 -423.043794 -423.035996 -423.035052 -423.076146  30.628 -1872.801866 -1884.795445 -1895.464353 -1743.592115
80657    gdb_80658               CC1N2CC(C2)NC1=O       2.56254    1.823810    1.317620   3.4888   74.90 -0.2128  0.0229  0.2357  1006.8631  0.161603 -419.212281 -419.204538 -419.203594 -419.244318  30.873 -1817.653865 -1829.681330 -1840.350238 -1687.886258
80658    gdb_80659               CC1N2CC(C2)OC1=N       2.53392    1.879150    1.338100   2.6187   76.19 -0.2264  0.0193  0.2457  1000.4635  0.161450 -419.186459 -419.178925 -419.177980 -419.218286  30.297 -1801.450327 -1813.608942 -1824.277222 -1671.550944
80659    gdb_80660               CC1N2CC(C2)OC1=O       2.55733    1.878420    1.345910   3.3943   71.00 -0.2264  0.0034  0.2298   980.5724  0.149273 -439.088211 -439.080831 -439.079887 -439.119852  29.377 -1752.069761 -1763.436459 -1773.512371 -1628.791226
80660    gdb_80661               CN1C2CC(C2)CC1=O       2.63602    1.717070    1.257670   3.7122   79.31 -0.2273  0.0322  0.2595  1054.5682  0.173331 -403.181671 -403.173730 -403.172786 -403.214146  31.045 -1947.049985 -1959.842384 -1971.104288 -1811.179854
80661    gdb_80662               CN1C2CC(C2)NC1=O       2.70479    1.768290    1.291740   4.0016   75.62 -0.2216  0.0583  0.2799  1018.7073  0.161897 -419.237499 -419.229527 -419.228582 -419.270174  30.867 -1833.478387 -1845.362152 -1856.030432 -1704.111131
80662    gdb_80663               CN1C2CC(C2)OC1=O       2.71971    1.806470    1.314090   5.0440   72.00 -0.2356  0.0533  0.2889   994.5534  0.149513 -439.114994 -439.107306 -439.106362 -439.147631  29.363 -1768.876335 -1780.049760 -1790.125672 -1646.222798
80663    gdb_80664               CN1C2CN(C2)CC1=O       2.70336    1.748470    1.275420   3.6171   75.50 -0.2137  0.0260  0.2397  1024.0611  0.161613 -419.206310 -419.198495 -419.197551 -419.238696  30.229 -1813.907008 -1825.889293 -1836.558201 -1684.358403
80664    gdb_80665               OC1C2CC(C2)CC1=O       2.59064    1.743350    1.288130   2.8800   74.31 -0.2484 -0.0279  0.2205  1016.8193  0.161103 -423.044831 -423.037383 -423.036438 -423.076649  30.224 -1873.452592 -1885.665800 -1896.334081 -1743.907752
80665    gdb_80666               OC1C2CC(C2)NC1=O       2.64974    1.778030    1.314960   3.6448   71.28 -0.2445  0.0132  0.2578   986.9069  0.150515 -439.112242 -439.104941 -439.103997 -439.143827  29.654 -1767.149430 -1778.565701 -1788.641613 -1643.835754
80666    gdb_80667               OC1C2CC(C2)OC1=N       2.61706    1.829320    1.334150   2.7469   72.36 -0.2616  0.0122  0.2738   980.6321  0.150035 -439.086610 -439.079346 -439.078401 -439.118283  29.442 -1751.065120 -1762.504609 -1772.579893 -1627.806664
80667    gdb_80668               OC1C2CC(C2)OC1=O       2.63373    1.833030    1.342660   3.5036   67.39 -0.2626 -0.0036  0.2590   961.0699  0.137780 -458.986609 -458.979470 -458.978526 -459.018143  28.558 -1700.584531 -1711.213905 -1720.696821 -1583.976416
80668    gdb_80669               OC1C2CC(CC1=O)O2       2.65288    1.786900    1.321980   2.1531   67.10 -0.2567 -0.0328  0.2239   967.2833  0.137133 -458.969499 -458.962270 -458.961326 -459.001120  28.783 -1689.847852 -1700.420751 -1709.903667 -1573.294330
80669    gdb_80670               OC1C2CN(C2)CC1=O       2.65017    1.778240    1.306910   1.8307   70.88 -0.2198 -0.0358  0.1841   986.3666  0.149399 -439.069862 -439.062538 -439.061594 -439.101599  29.411 -1740.555599 -1751.957437 -1762.033349 -1617.337304
80670    gdb_80671              CC1C2CC(C12)N1CC1       3.71930    1.009220    0.971890   0.8641   87.29 -0.2288  0.0886  0.3175  1349.6265  0.194645 -367.149047 -367.140408 -367.139464 -367.182433  33.658 -2062.911365 -2077.043495 -2089.491391 -1914.497956
80671    gdb_80672              CC1C2CC(C3CC3)C12       3.00823    1.106970    1.007480   0.1806   89.93 -0.2458  0.0863  0.3322  1329.6056  0.206696 -351.111258 -351.102461 -351.101517 -351.144820  34.669 -2187.802598 -2202.724762 -2215.765654 -2033.122257
80672    gdb_80673              CC1C2CC(C3CN3)N12       3.06195    1.180160    1.056490   1.3842   82.83 -0.2256  0.0750  0.3006  1239.2527  0.183922 -383.188708 -383.180218 -383.179274 -383.222092  32.846 -1939.194828 -1952.531277 -1964.386177 -1797.157538
80673    gdb_80674              CC1C2CC(C3CO3)C12       2.86928    1.349540    1.135680   1.8298   82.12 -0.2443  0.0862  0.3305  1166.1207  0.182847 -387.034214 -387.025738 -387.024794 -387.067391  32.819 -2003.123562 -2016.469424 -2028.324324 -1861.316568
80674    gdb_80675              CC1C2CC(C3CO3)N12       2.94908    1.395550    1.172150   1.4560   78.44 -0.2249  0.0818  0.3067  1121.3618  0.171045 -403.072214 -403.063859 -403.062915 -403.105190  32.080 -1878.364733 -1890.897343 -1902.159247 -1742.808984
80675    gdb_80676              CC1C2OC(C3CC3)C12       3.20559    1.130660    1.045490   1.5061   83.01 -0.2297  0.0840  0.3137  1268.2192  0.182702 -387.032164 -387.023679 -387.022735 -387.065441  33.059 -2001.837169 -2015.177383 -2027.032283 -1860.092926
80676    gdb_80677              CC1C2OC(C3CN3)C12       3.02436    1.353450    1.150940   2.2529   78.46 -0.2387  0.0694  0.3081  1141.6389  0.171528 -403.069748 -403.061325 -403.060381 -403.103056  32.048 -1876.817296 -1889.307235 -1900.569139 -1741.469879
80677    gdb_80678              CC1C2OC(C3CO3)C12       2.89604    1.443080    1.196580   2.0103   75.39 -0.2379  0.0754  0.3133  1096.5470  0.158627 -422.951705 -422.943468 -422.942524 -422.984698  31.266 -1815.015189 -1826.733292 -1837.402200 -1686.207672
80678    gdb_80679              OC1C2CC(C12)N1CC1       3.81142    1.031100    0.992750   0.8725   79.87 -0.2283  0.0768  0.3051  1281.8373  0.171205 -403.074434 -403.066126 -403.065182 -403.107519  32.296 -1879.757803 -1892.319905 -1903.581809 -1744.270452
80679    gdb_80680              OC1C2CC(C3CC3)C12       3.12921    1.142890    1.043980   1.2923   82.49 -0.2436  0.0737  0.3173  1255.4982  0.183383 -387.038775 -387.030349 -387.029405 -387.071926  33.225 -2005.985631 -2019.362868 -2031.217768 -1864.162322
80680    gdb_80681              OC1C2CC(C3CO3)C12       2.89762    1.472330    1.229990   3.5259   74.38 -0.2309  0.0807  0.3116  1067.0705  0.159897 -422.964554 -422.956690 -422.955746 -422.997238  30.900 -1823.078052 -1835.030216 -1845.699124 -1694.076635
80681    gdb_80682              OC1C2OC(C3CC3)C12       3.34488    1.161750    1.087980   1.5954   75.32 -0.2324  0.0650  0.2974  1193.9532  0.159361 -422.958536 -422.950499 -422.949555 -422.991371  31.464 -1819.301703 -1831.145308 -1841.814216 -1690.395039
80682    gdb_80683              OC1C2OC(C3CN3)C12       3.00658    1.500790    1.247150   2.8760   71.03 -0.2398  0.0661  0.3059  1040.1053  0.148322 -438.996888 -438.989016 -438.988072 -439.029273  30.453 -1694.763757 -1705.821721 -1715.897633 -1571.952088
80683    gdb_80684              OC1C2OC(C3CO3)C12       2.93833    1.570250    1.284010   3.3090   67.69 -0.2251  0.0610  0.2860  1005.1332  0.135757 -458.881433 -458.873933 -458.872989 -458.913492  29.240 -1634.585644 -1644.988488 -1654.471404 -1518.306971
80684    gdb_80685              CC1C2C=C(CN12)C=O       3.35652    1.159030    1.109530   3.3858   81.45 -0.2279 -0.0634  0.1645  1165.5970  0.147858 -401.944067 -401.936016 -401.935072 -401.976702  30.631 -1798.293957 -1809.240224 -1819.316136 -1675.895189
80685    gdb_80686              CC1C2CC(C=O)=CC12       3.29254    1.117660    1.087350   3.6234   84.94 -0.2416 -0.0534  0.1882  1207.3810  0.159604 -385.909510 -385.901260 -385.900316 -385.942378  31.562 -1925.213300 -1936.923873 -1947.592781 -1796.583367
80686    gdb_80687              CC1C2CC(C=O)=CN12       3.46778    1.112490    1.096320   3.1075   82.05 -0.2301 -0.0533  0.1768  1183.9883  0.147857 -401.948265 -401.940116 -401.939172 -401.981058  30.749 -1800.928240 -1811.813011 -1821.888923 -1678.628618
80687    gdb_80688              CC1C2NC(C=O)=NC12       3.50826    1.184020    1.147220   2.7786   76.35 -0.2261 -0.0663  0.1598  1129.9905  0.136095 -418.015600 -418.007292 -418.006348 -418.048641  30.774 -1694.577387 -1704.473204 -1713.956120 -1578.810761
80688    gdb_80689              CC1C2OC(C=O)=NC12       3.49118    1.199940    1.155900   4.0683   71.70 -0.2546 -0.0779  0.1767  1111.0765  0.123712 -437.883957 -437.875980 -437.875036 -437.916860  29.134 -1624.241158 -1633.456128 -1642.346048 -1515.125501
80689    gdb_80690              CN1C2CC(C=O)=CC12       3.42478    1.143270    1.117070   2.3322   81.36 -0.2351 -0.0634  0.1717  1161.3514  0.147789 -401.940417 -401.932370 -401.931426 -401.973033  30.610 -1796.003549 -1806.952326 -1817.028238 -1673.592858
80690    gdb_80691              OC1C2CC(C=O)=CC12       3.41580    1.138660    1.112680   3.2737   77.70 -0.2416 -0.0633  0.1783  1145.8707  0.135984 -421.832053 -421.824131 -421.823187 -421.864577  30.273 -1740.275102 -1750.413765 -1759.896681 -1624.544245
80691    gdb_80692              OC1C2NC(C=O)=NC12       3.49570    1.257940    1.215510   2.3983   68.67 -0.2275 -0.0700  0.1575  1047.6629  0.112645 -453.937847 -453.929929 -453.928985 -453.970426  29.298 -1509.453447 -1517.816259 -1526.113183 -1406.511850
80692    gdb_80693              OC1C2OC(C=O)=NC12       3.61985    1.237250    1.199550   3.5924   64.64 -0.2576 -0.0786  0.1790  1044.7372  0.100170 -473.804952 -473.797361 -473.796416 -473.837354  27.764 -1438.331577 -1446.011032 -1453.714332 -1342.016475
80693    gdb_80694               CC12C(O)C1CC2C=O       2.17736    1.388030    1.221430   4.2603   76.43 -0.2286 -0.0156  0.2130  1143.9585  0.157463 -423.003518 -422.994332 -422.993387 -423.037709  33.998 -1847.528313 -1858.650910 -1869.319191 -1719.472551
80694    gdb_80695               CC12C(O)C1CN2C=O       2.32557    1.423030    1.216270   3.8460   74.08 -0.2362  0.0178  0.2540  1112.8640  0.146205 -439.067588 -439.058491 -439.057547 -439.102180  33.026 -1739.128643 -1749.417908 -1759.493820 -1617.701887
80695    gdb_80696               CC12C(O)C1NC2C=O       2.11986    1.572290    1.348890   4.1143   72.05 -0.2366 -0.0229  0.2137  1059.9730  0.145946 -439.038924 -439.030055 -439.029111 -439.072643  32.976 -1721.141725 -1731.574062 -1741.649974 -1599.167153
80696    gdb_80697               CC12C(O)C1OC2C=O       2.33162    1.570900    1.362260   4.1322   68.93 -0.2381 -0.0413  0.1968  1030.5191  0.133343 -458.917959 -458.909291 -458.908347 -458.951237  31.925 -1657.506038 -1667.175951 -1676.658867 -1541.992298
80697    gdb_80698               CC1C2CC(C=O)C12C       1.96046    1.545520    1.424260   2.4298   82.87 -0.2365 -0.0197  0.2167  1115.0707  0.180675 -387.077582 -387.068125 -387.067180 -387.111671  35.203 -2030.337372 -2043.067648 -2054.921920 -1889.102667
80698    gdb_80699               CC1C2CC(C=O)C12O       1.99457    1.559800    1.444130   1.5502   75.33 -0.2409 -0.0251  0.2157  1067.2703  0.157046 -423.001689 -422.992528 -422.991583 -423.035533  34.051 -1846.380599 -1857.518884 -1868.187164 -1718.107092
80699    gdb_80700               CC1C2CN(C=O)C12C       2.24228    1.429070    1.222280   4.2390   81.18 -0.2297  0.0273  0.2570  1153.2366  0.169994 -403.145651 -403.136418 -403.135474 -403.179653  34.136 -1924.447111 -1936.428768 -1947.690672 -1789.535186
80700    gdb_80701               CC1C2NC(C=O)C12O       2.03869    1.557330    1.411820   1.7643   71.89 -0.2280 -0.0278  0.2002  1054.7651  0.145428 -439.035042 -439.025966 -439.025021 -439.068941  33.508 -1718.705735 -1729.008178 -1739.083463 -1596.844115
80701    gdb_80702               CC1C2OC(C=O)C12C       2.22342    1.507470    1.286220   3.8864   76.39 -0.2443 -0.0281  0.2162  1105.5973  0.156501 -422.991735 -422.982601 -422.981657 -423.025371  33.666 -1840.134374 -1851.289602 -1861.958510 -1711.730345
80702    gdb_80703               CC1C2OC(C=O)C12O       2.24847    1.523060    1.299470   3.4695   69.35 -0.2415 -0.0312  0.2104  1056.6500  0.132938 -458.913348 -458.904552 -458.903608 -458.946623  32.482 -1654.612594 -1664.202186 -1673.685102 -1539.096972
80703    gdb_80704               CC1N2CC(C=O)C12C       2.02594    1.572990    1.402730   1.2459   79.44 -0.2285 -0.0276  0.2010  1092.6361  0.168967 -403.116909 -403.107526 -403.106582 -403.151078  34.444 -1906.411248 -1918.298778 -1929.560682 -1771.604117
80704    gdb_80705               CN1C2CC(C=O)C12C       2.05583    1.563610    1.460690   2.6376   79.71 -0.2359 -0.0250  0.2110  1076.6519  0.168644 -403.112857 -403.103565 -403.102621 -403.146846  34.384 -1903.868581 -1915.813215 -1927.075119 -1768.948499
80705    gdb_80706               OC1C2CC(C=O)C12O       2.10654    1.612380    1.451810   3.0032   68.34 -0.2383 -0.0158  0.2225  1010.5671  0.133507 -458.927568 -458.918747 -458.917803 -458.961139  32.681 -1663.535772 -1673.109676 -1682.592592 -1548.205893
80706    gdb_80707               OC1C2NC(C=O)C12O       2.15162    1.597010    1.385120   3.0469   64.91 -0.2414 -0.0261  0.2153  1007.2266  0.122285 -474.961282 -474.952745 -474.951800 -474.994621  31.790 -1536.087439 -1544.950376 -1553.839668 -1426.989351
80707    gdb_80708               OC1C2OC(C=O)C12O       2.33630    1.600000    1.384450   3.1649   62.02 -0.2399 -0.0478  0.1921   979.3699  0.109809 -494.839242 -494.830932 -494.829988 -494.872125  30.691 -1471.777179 -1479.894008 -1488.190932 -1369.130512
80708    gdb_80709              CC1C2CC(C=C2)C1=O       2.36281    1.926030    1.505320   2.7639   78.79 -0.2214 -0.0173  0.2041   967.3606  0.161378 -385.923003 -385.915607 -385.914662 -385.954524  29.996 -1933.680279 -1945.926744 -1956.595025 -1804.205092
80709    gdb_80710              CC1C2NC(C=C2)C1=O       2.39060    1.942970    1.516410   2.0563   75.22 -0.2148 -0.0226  0.1923   945.4994  0.149948 -401.959029 -401.951711 -401.950767 -401.990555  29.321 -1807.682747 -1819.088978 -1829.164890 -1684.588071
80710    gdb_80711              CC1C2OC(C=C2)C1=O       2.42077    1.955700    1.527010   2.5357   71.25 -0.2266 -0.0287  0.1979   928.0508  0.136986 -421.840041 -421.832786 -421.831842 -421.871559  28.719 -1745.287644 -1755.844856 -1765.327772 -1628.925513
80711    gdb_80712              CN1C2CC(C=C2)C1=O       2.55978    1.904970    1.504590   3.5052   75.62 -0.2303 -0.0117  0.2186   945.5799  0.150339 -401.980428 -401.973119 -401.972175 -402.012025  28.944 -1821.110812 -1832.522690 -1842.598602 -1698.060689
80712    gdb_80713              OC1C2CC(C=C2)C1=O       2.44558    1.964040    1.560710   2.2784   71.61 -0.2306 -0.0272  0.2035   909.7747  0.137985 -421.845906 -421.838877 -421.837933 -421.877081  28.541 -1748.967984 -1759.667013 -1769.149929 -1632.390617
80713    gdb_80714              OC1C2NC(C=C2)C1=O       2.47266    1.979140    1.569440   1.1298   68.22 -0.2244 -0.0319  0.1925   889.0944  0.126499 -437.881859 -437.874901 -437.873956 -437.913050  27.884 -1622.924644 -1632.779046 -1641.668338 -1512.734691
80714    gdb_80715              OC1C2OC(C=C2)C1=O       2.50014    1.994730    1.581150   1.4512   64.23 -0.2362 -0.0376  0.1986   871.6333  0.113551 -457.762060 -457.755154 -457.754210 -457.793255  27.287 -1560.020632 -1569.019111 -1577.316035 -1456.570753
80715    gdb_80716               CC1C2C(CC#N)CN12       3.43013    1.000760    0.929250   3.7458   79.32 -0.2412  0.0297  0.2709  1310.8520  0.159960 -382.036883 -382.028239 -382.027294 -382.070725  32.253 -1844.265894 -1855.728601 -1866.396881 -1715.886965
80716    gdb_80717               CC1C2CC(CC#C)C12       3.31120    1.002980    0.923570   0.9470   88.21 -0.2459  0.0578  0.3038  1362.5099  0.181758 -349.891512 -349.882379 -349.881435 -349.925473  35.260 -2050.252626 -2063.186841 -2075.041741 -1909.193622
80717    gdb_80718               CC1C2CC(CC#N)C12       3.31623    1.005380    0.923950   4.3174   83.08 -0.2657  0.0376  0.3033  1333.0680  0.171590 -366.000798 -365.992050 -365.991106 -366.034585  33.115 -1970.226403 -1982.513029 -1993.774933 -1835.435587
80718    gdb_80719               CC1C2CC(CC#N)N12       2.88684    1.161170    1.036970   5.3732   79.38 -0.2386  0.0331  0.2717  1225.3507  0.159851 -382.035796 -382.027229 -382.026285 -382.069423  32.298 -1843.583791 -1855.094817 -1865.763725 -1715.069948
80719    gdb_80720               CC1C2CN(CC#N)C12       3.59358    1.017230    0.932450   4.6497   80.37 -0.2249  0.0242  0.2491  1302.5893  0.159272 -382.029897 -382.021188 -382.020244 -382.063823  32.395 -1839.882116 -1851.304035 -1861.972943 -1711.555898
80720    gdb_80721               CC1C2OC(CC#C)C12       3.07802    1.085870    0.997620   1.3797   80.64 -0.2388  0.0490  0.2879  1272.6189  0.157673 -385.811285 -385.802449 -385.801504 -385.845044  33.642 -1863.576228 -1874.919081 -1885.587361 -1735.505406
80721    gdb_80722               CC1C2OC(CC#N)C12       3.09547    1.088320    0.996990   3.3749   75.69 -0.2537  0.0279  0.2816  1244.7240  0.147410 -401.919267 -401.910801 -401.909857 -401.952880  31.547 -1782.731734 -1793.417584 -1803.493496 -1660.946670
80722    gdb_80723               CN1C2CC(CC#N)C12       3.52010    1.007440    0.934510   3.1158   79.85 -0.2448  0.0334  0.2782  1298.5024  0.159586 -382.033003 -382.024389 -382.023444 -382.066778  32.231 -1841.831159 -1853.312691 -1863.980972 -1713.410187
80723    gdb_80724               OC1C2CC(CC#C)C12       3.49609    1.022780    0.943770   1.8343   80.93 -0.2446  0.0538  0.2984  1297.5695  0.158386 -385.819052 -385.810287 -385.809342 -385.852587  33.820 -1868.450091 -1879.837496 -1890.505777 -1740.238707
80724    gdb_80725               OC1C2CC(CC#N)C12       3.46767    1.043520    0.960020   5.0592   75.74 -0.2645  0.0399  0.3044  1254.3068  0.148139 -401.929897 -401.921493 -401.920549 -401.963268  31.720 -1789.402154 -1800.126911 -1810.202823 -1667.465233
80725    gdb_80726               OC1C2CN(CC#C)C12       2.65376    1.548910    1.177300   1.2964   77.32 -0.2086  0.0295  0.2381  1073.5159  0.146120 -401.849035 -401.840358 -401.839414 -401.882568  33.067 -1738.660522 -1749.213968 -1759.289880 -1616.825257
80726    gdb_80727               OC1C2CN(CC#N)C12       3.70769    1.062190    0.975150   5.3588   73.03 -0.2285  0.0257  0.2542  1219.4392  0.136015 -417.957358 -417.949070 -417.948125 -417.990704  30.901 -1658.030008 -1667.938375 -1677.420663 -1542.454773
80727    gdb_80728               OC1C2NC(CC#N)C12       3.57495    1.066210    0.999190   4.5076   71.89 -0.2410  0.0311  0.2721  1207.8332  0.137068 -417.965922 -417.957925 -417.956981 -417.998933  30.518 -1663.403995 -1673.494967 -1682.977883 -1547.618544
80728    gdb_80729               OC1C2OC(CC#C)C12       3.29797    1.094540    1.023110   1.5183   73.01 -0.2405  0.0452  0.2857  1209.6125  0.134306 -421.736932 -421.728521 -421.727577 -421.770241  32.090 -1680.585819 -1690.417630 -1699.900546 -1565.347556
80729    gdb_80730               OC1C2OC(CC#N)C12       3.31016    1.101570    1.025000   3.7917   68.10 -0.2568  0.0248  0.2817  1179.5026  0.123911 -437.844704 -437.836600 -437.835656 -437.877925  30.114 -1599.609547 -1608.744823 -1617.634743 -1490.693438
80730    gdb_80731               CC1C2CC(CC12)C#C       3.58839    1.028390    1.026420   0.8611   88.51 -0.2552  0.0548  0.3100  1291.0634  0.182996 -349.924172 -349.915168 -349.914224 -349.957999  34.536 -2070.747070 -2083.762234 -2095.617134 -1929.603980
80731    gdb_80732               CC1C2CC(CC12)C#N       3.58690    1.033030    1.032160   4.3526   82.95 -0.2800  0.0359  0.3159  1259.6999  0.172856 -366.033371 -366.024742 -366.023797 -366.067045  32.370 -1990.666253 -2003.027553 -2014.288830 -1855.804529
80732    gdb_80733               CC1C2CC(CN12)C#N       3.71360    1.065850    1.057010   4.2710   79.64 -0.2397  0.0297  0.2694  1215.2667  0.160862 -382.069755 -382.061267 -382.060322 -382.103365  31.587 -1864.893370 -1876.453968 -1887.122248 -1736.368859
80733    gdb_80734               CC1C2CC(NC12)C#N       4.08369    1.092650    1.073150   3.1001   79.35 -0.2314  0.0276  0.2590  1193.3154  0.161151 -382.070137 -382.061775 -382.060831 -382.103257  31.812 -1865.133078 -1876.772742 -1887.441650 -1736.301088
80734    gdb_80735               CC1C2CC(OC12)C#C       4.14246    1.106100    1.085680   1.5119   80.72 -0.2417  0.0357  0.2775  1195.0998  0.158814 -385.841323 -385.832790 -385.831846 -385.874569  32.748 -1882.425344 -1893.958331 -1904.627239 -1754.032610
80735    gdb_80736               CC1C2CC(OC12)C#N       4.14854    1.110980    1.089340   4.1495   75.44 -0.2626  0.0159  0.2786  1167.1647  0.148440 -401.948373 -401.940157 -401.939212 -401.981522  30.742 -1800.996011 -1811.838739 -1821.914023 -1678.919782
80736    gdb_80737               CC1C2OC(OC12)C#C       4.41275    1.151860    1.136710   1.2420   73.67 -0.2480  0.0273  0.2752  1129.3463  0.134372 -421.761011 -421.752652 -421.751708 -421.794187  31.267 -1695.695608 -1705.560049 -1715.042965 -1580.373886
80737    gdb_80738               CC1C2OC(OC12)C#N       4.41754    1.159040    1.143880   3.7880   68.51 -0.2722  0.0081  0.2803  1100.7172  0.123978 -437.865781 -437.857764 -437.856820 -437.898750  29.316 -1612.835554 -1622.025424 -1630.915344 -1503.761313
80738    gdb_80739               CN1C2CC(CC12)C#N       3.78673    1.061260    1.045070   3.1898   79.67 -0.2364  0.0299  0.2663  1215.8401  0.160659 -382.066286 -382.057745 -382.056800 -382.100005  31.556 -1862.716541 -1874.243881 -1884.912162 -1734.260428
80739    gdb_80740               OC1C2CC(CC12)C#C       3.62020    1.075340    1.069280   1.8403   80.91 -0.2522  0.0570  0.3091  1211.5615  0.159702 -385.851155 -385.842726 -385.841781 -385.883960  33.055 -1888.595012 -1900.193261 -1910.861541 -1759.925547
80740    gdb_80741               OC1C2CC(CC12)C#N       3.99292    1.102130    1.078390   4.3983   74.79 -0.2656  0.0352  0.3007  1157.9092  0.149532 -401.957091 -401.949101 -401.948157 -401.989947  30.676 -1806.466634 -1817.451179 -1827.527091 -1684.206546
80741    gdb_80742               OC1C2CC(NC12)C#N       4.11295    1.136930    1.116550   1.5517   71.55 -0.2427  0.0181  0.2607  1112.6931  0.138232 -417.996576 -417.988907 -417.987963 -418.028928  29.739 -1682.639656 -1692.936451 -1702.419367 -1566.440677
80742    gdb_80743               OC1C2CC(OC12)C#C       4.18268    1.147810    1.125870   1.5889   72.94 -0.2421  0.0260  0.2681  1118.0437  0.135639 -421.765977 -421.757998 -421.757054 -421.798604  31.029 -1698.811818 -1708.914712 -1718.397628 -1583.145594
80743    gdb_80744               OC1C2CC(OC12)C#N       4.19088    1.152420    1.129380   2.5092   67.77 -0.2611  0.0063  0.2675  1091.2008  0.125138 -437.872066 -437.864344 -437.863400 -437.904641  29.172 -1616.779449 -1626.154433 -1635.044353 -1507.457968
80744    gdb_80745               OC1C2OC(OC12)C#C       4.49599    1.181490    1.163400   2.1786   66.00 -0.2382  0.0181  0.2563  1063.1897  0.111099 -457.680335 -457.672518 -457.671574 -457.712826  29.658 -1508.737459 -1517.164277 -1525.461201 -1406.100832
80745    gdb_80746               OC1C2OC(OC12)C#N       4.50377    1.187700    1.169340   2.2244   60.97 -0.2586 -0.0016  0.2570  1036.0741  0.100547 -473.783925 -473.776383 -473.775438 -473.816316  27.826 -1425.136945 -1432.847148 -1440.550448 -1328.814941
80746    gdb_80747               CC1C2CC(CC12)C=O       3.23207    1.053150    1.015140   2.9742   82.51 -0.2463 -0.0181  0.2282  1282.2202  0.183000 -387.102704 -387.093756 -387.092812 -387.137276  33.141 -2046.101654 -2059.151331 -2071.006231 -1905.170035
80747    gdb_80748               CC1C2CC(CN12)C=O       3.47560    1.037920    1.011900   2.3841   79.61 -0.2298 -0.0241  0.2057  1266.1994  0.171167 -403.140407 -403.131660 -403.130715 -403.174412  32.399 -1921.156454 -1933.443080 -1944.704357 -1786.246412
80748    gdb_80749               CC1C2CC(OC12)C=O       3.75294    1.177280    1.136260   2.9932   75.17 -0.2343 -0.0234  0.2109  1152.8029  0.158766 -423.020513 -423.012088 -423.011144 -423.053942  31.445 -1858.192828 -1869.792960 -1880.461868 -1729.658905
80749    gdb_80750               CC1C2CN(CC12)C=O       3.01310    1.210270    1.154690   4.1271   79.75 -0.2356  0.0267  0.2623  1170.6927  0.172599 -403.175087 -403.166565 -403.165620 -403.208573  31.909 -1942.918466 -1955.346282 -1966.607558 -1807.682747
80750    gdb_80751               CC1C2OC(OC12)C=O       4.33353    1.072350    1.061980   3.5224   69.01 -0.2376 -0.0370  0.2006  1177.3282  0.134150 -458.940314 -458.931828 -458.930884 -458.974239  30.412 -1671.534001 -1681.318122 -1690.801038 -1556.426260
80751    gdb_80752               CN1C2CC(CC12)C=O       3.53285    1.021450    1.014420   1.6881   79.77 -0.2260 -0.0233  0.2027  1266.2005  0.170941 -403.136742 -403.127944 -403.127000 -403.170921  32.350 -1918.856634 -1931.111257 -1942.373161 -1784.055778
80752    gdb_80753               CN1C2CN(CC12)C=O       3.18035    1.214870    1.173640   3.0823   76.58 -0.2312  0.0218  0.2530  1136.1155  0.160535 -419.207472 -419.199076 -419.198131 -419.240918  31.057 -1814.636174 -1826.253875 -1836.922156 -1685.752728
80753    gdb_80754               OC1C2CC(CC12)C=O       3.37010    1.062850    1.034110   3.7045   75.69 -0.2422 -0.0161  0.2261  1226.7435  0.159638 -423.029545 -423.021132 -423.020188 -423.062991  31.764 -1863.860490 -1875.468151 -1886.137059 -1735.337234
80754    gdb_80755               OC1C2CC(OC12)C=O       3.78031    1.225610    1.185600   1.8421   67.44 -0.2425 -0.0299  0.2126  1073.7798  0.135567 -458.944915 -458.937024 -458.936079 -458.977690  29.804 -1674.421170 -1684.578658 -1694.060947 -1558.591794
80755    gdb_80756               OC1C2CN(CC12)C=O       3.15836    1.226090    1.183650   3.6700   72.43 -0.2470  0.0134  0.2604  1111.5044  0.149045 -439.097080 -439.088962 -439.088018 -439.130006  30.570 -1757.635139 -1768.538735 -1778.614647 -1635.162952
80756    gdb_80757               OC1C2OC(OC12)C=O       4.44126    1.099830    1.080950   2.8484   61.50 -0.2445 -0.0452  0.1993  1111.7417  0.110797 -494.858892 -494.850936 -494.849991 -494.892125  28.874 -1484.107731 -1492.446698 -1500.742994 -1381.680692
80757    gdb_80758               CC1C2C(CC=O)CN12       3.19624    0.978720    0.899370   2.1830   79.57 -0.2330 -0.0258  0.2072  1361.8792  0.169949 -403.106132 -403.097063 -403.096119 -403.141002  33.202 -1899.648583 -1911.733151 -1922.995055 -1765.281336
80758    gdb_80759               CC1C2C(CN12)NC=O       3.60786    0.964430    0.877500   1.9984   77.71 -0.2330  0.0257  0.2587  1366.1011  0.159601 -419.182784 -419.174010 -419.173066 -419.217084  32.377 -1799.144232 -1810.524735 -1821.193643 -1670.796678
80759    gdb_80760               CC1C2C(CN12)OC=N       4.75703    0.837800    0.813250   4.3612   79.08 -0.2345  0.0213  0.2557  1467.2390  0.158596 -419.149870 -419.140920 -419.139976 -419.185757  32.405 -1778.490400 -1789.760462 -1800.429370 -1651.138704
80760    gdb_80761               CC1C2C(CN12)OC=O       4.63287    0.839390    0.810230   4.4287   74.30 -0.2434  0.0031  0.2465  1440.0719  0.146506 -439.053455 -439.044795 -439.043851 -439.087767  31.360 -1730.260059 -1740.823545 -1750.899457 -1608.657600
80761    gdb_80762               CC1C2CC(CC=O)C12       3.07483    0.987640    0.902470   2.9239   83.28 -0.2443 -0.0186  0.2257  1378.8636  0.181636 -387.069133 -387.059990 -387.059046 -387.103876  34.029 -2025.035549 -2037.962862 -2049.817762 -1884.211234
80762    gdb_80763               CC1C2CC(CC=O)N12       2.68662    1.276530    1.067660   3.3151   78.95 -0.2304 -0.0197  0.2107  1199.0494  0.170159 -403.106587 -403.097686 -403.096742 -403.140960  33.114 -1899.934100 -1912.124089 -1923.385994 -1765.254981
80763    gdb_80764               CC1C2CC(NC=O)C12       3.40838    1.029330    0.915610   3.8755   81.13 -0.2464  0.0314  0.2778  1330.9960  0.171640 -403.146430 -403.137601 -403.136657 -403.180695  33.150 -1924.935941 -1937.171111 -1948.433015 -1790.189051
80764    gdb_80765               CC1C2CC(OC=N)C12       3.26293    1.048470    0.921380   3.3821   82.28 -0.2555  0.0259  0.2813  1338.1425  0.170768 -403.116788 -403.107840 -403.106896 -403.151276  33.122 -1906.335319 -1918.495816 -1929.757720 -1771.728363
80765    gdb_80766               CC1C2CC(OC=O)C12       3.26656    1.032240    0.908470   4.1358   77.61 -0.2685  0.0112  0.2797  1325.4796  0.158651 -423.020460 -423.011752 -423.010807 -423.054646  32.076 -1858.159571 -1869.582117 -1880.250397 -1730.100671
80766    gdb_80767               CC1C2CN(CC=O)C12       3.44955    0.954870    0.868390   3.1467   80.44 -0.2155 -0.0219  0.1936  1388.2885  0.169262 -403.102683 -403.093571 -403.092627 -403.137385  33.412 -1897.484305 -1909.541890 -1920.803794 -1763.011636
80767    gdb_80768               CC1C2OC(CC=O)C12       3.17099    1.044950    0.942010   3.9576   76.18 -0.2440 -0.0211  0.2230  1302.8768  0.157388 -422.988469 -422.979622 -422.978678 -423.022857  32.508 -1838.084930 -1849.420253 -1860.089161 -1710.152788
80768    gdb_80769               CN1C2CC(CC=O)C12       3.28200    0.979540    0.907640   1.9810   80.21 -0.2363 -0.0224  0.2139  1349.9416  0.169623 -403.102005 -403.092999 -403.092055 -403.136698  33.151 -1897.058853 -1909.182955 -1920.444859 -1762.580537
80769    gdb_80770               CN1C2CC(NC=O)C12       3.59393    1.032670    0.927920   3.0731   77.94 -0.2382  0.0265  0.2647  1296.2336  0.159683 -419.178295 -419.169629 -419.168685 -419.212493  32.246 -1796.327344 -1807.775618 -1818.444526 -1667.915784
80770    gdb_80771               OC1C2CC(CC=O)C12       2.62608    1.463010    1.255490   3.4380   74.86 -0.2313 -0.0428  0.1885  1072.5681  0.159116 -422.993280 -422.984894 -422.983950 -423.026498  31.903 -1841.103876 -1852.728480 -1863.397388 -1712.437548
80771    gdb_80772               OC1C2CC(NC=O)C12       3.48881    1.076950    0.958990   4.8637   73.82 -0.2417  0.0377  0.2793  1246.6171  0.148395 -439.076869 -439.068506 -439.067562 -439.110377  31.517 -1744.952554 -1755.702411 -1765.778323 -1622.845578
80772    gdb_80773               OC1C2CC(OC=N)C12       3.41337    1.105570    0.975950   4.1722   74.41 -0.2516  0.0147  0.2663  1241.7631  0.147377 -439.044302 -439.035790 -439.034846 -439.078167  31.663 -1724.516469 -1735.172827 -1745.248739 -1602.633513
80773    gdb_80774               OC1C2CC(OC=O)C12       3.47566    1.065950    0.945320   4.2613   69.94 -0.2602  0.0005  0.2607  1244.7695  0.135051 -458.947129 -458.938710 -458.937766 -458.981118  30.783 -1675.810475 -1685.636639 -1695.119555 -1560.742895
80774    gdb_80775               OC1C2CN(CC=O)C12       3.56814    0.992750    0.904760   4.0982   73.11 -0.2191 -0.0185  0.2006  1305.4352  0.145891 -439.028905 -439.020192 -439.019248 -439.063057  31.964 -1714.854713 -1725.384941 -1735.460853 -1593.151852
80775    gdb_80776               OC1C2OC(CC=O)C12       3.29464    1.087400    0.988320   4.0244   68.50 -0.2461 -0.0253  0.2207  1219.2993  0.134039 -458.913972 -458.905572 -458.904628 -458.947924  30.917 -1655.004159 -1664.842245 -1674.325161 -1539.913361
80776    gdb_80777              CC1C2CC1(C#C)C2=O       1.98114    1.784480    1.161480   3.0958   81.09 -0.2365  0.0046  0.2411  1101.1903  0.134482 -384.625792 -384.617385 -384.616440 -384.658596  32.213 -1747.520321 -1757.355270 -1766.837558 -1632.221190
80777    gdb_80778              CC1C2CC1(C#N)C2=O       1.97765    1.799390    1.167440   5.1736   75.45 -0.2640 -0.0146  0.2494  1076.5248  0.124272 -400.730625 -400.722583 -400.721639 -400.763250  30.095 -1664.699801 -1673.874610 -1682.764530 -1555.665720
80778    gdb_80779              CC1C2NC1(C#C)C2=O       1.99252    1.843580    1.155980   1.8767   78.19 -0.2444 -0.0056  0.2388  1080.2573  0.122868 -400.661215 -400.652917 -400.651973 -400.693928  31.472 -1621.144401 -1630.158568 -1639.048488 -1512.165541
80779    gdb_80780              CC1C2NC1(C#N)C2=O       1.99235    1.854550    1.161580   4.3208   72.63 -0.2726 -0.0263  0.2463  1056.3552  0.112529 -416.763873 -416.755933 -416.754988 -416.796404  29.424 -1536.959049 -1545.308683 -1553.604980 -1434.243356
80780    gdb_80781              CC1C2OC1(C#C)C2=O       2.02217    1.850580    1.163980   2.8975   74.26 -0.2524 -0.0218  0.2306  1062.0992  0.109523 -420.533454 -420.525164 -420.524220 -420.566202  31.107 -1553.244162 -1561.374796 -1569.671720 -1451.024829
80781    gdb_80782              CC1C2OC1(C#N)C2=O       2.02694    1.856110    1.169330   4.7799   68.71 -0.2819 -0.0438  0.2381  1038.8444  0.099098 -436.634062 -436.626112 -436.625168 -436.666649  29.105 -1467.772416 -1475.227223 -1482.931151 -1371.829428
80782    gdb_80783              CN1C2CC1(C#C)C2=O       2.30635    1.496300    1.445020   1.8130   78.43 -0.2442 -0.0040  0.2402  1024.0160  0.122075 -400.655355 -400.646994 -400.646050 -400.688091  31.625 -1617.467198 -1626.441832 -1635.331752 -1508.502771
80783    gdb_80784              CN1C2CC1(C#N)C2=O       2.30511    1.506690    1.449160   4.2159   72.82 -0.2712 -0.0245  0.2466  1000.4338  0.111748 -416.758094 -416.750089 -416.749145 -416.790648  29.584 -1533.332674 -1541.641521 -1549.938445 -1430.631414
80784    gdb_80785              OC1C2CC1(C#C)C2=O       2.04349    1.820790    1.173220   3.0047   73.78 -0.2374 -0.0040  0.2334  1047.0058  0.110921 -420.550173 -420.542103 -420.541158 -420.582595  30.932 -1563.735485 -1572.004171 -1580.300468 -1461.311584
80785    gdb_80786              OC1C2CC1(C#N)C2=O       2.04162    1.837640    1.180820   5.8020   68.24 -0.2649 -0.0234  0.2415  1021.6711  0.100639 -436.654608 -436.646884 -436.645940 -436.686873  28.845 -1480.665216 -1488.261840 -1495.965768 -1384.520170
80786    gdb_80787              OC1C2NC1(C#C)C2=O       2.04200    1.857310    1.168340   1.3943   71.02 -0.2446 -0.0209  0.2237  1029.4215  0.099645 -436.587378 -436.579593 -436.578649 -436.619617  29.802 -1438.477786 -1446.036132 -1453.740060 -1342.316425
80787    gdb_80788              OC1C2NC1(C#N)C2=O       2.03928    1.869780    1.174350   4.0712   65.53 -0.2724 -0.0419  0.2305  1005.7659  0.089311 -452.689036 -452.681613 -452.680669 -452.721093  27.730 -1353.664925 -1360.561249 -1367.672181 -1263.766730
80788    gdb_80789              OC1C2OC1(C#C)C2=O       2.06030    1.871110    1.176820   1.4471   67.24 -0.2532 -0.0390  0.2141  1012.2234  0.086246 -456.457376 -456.449564 -456.448620 -456.489702  29.478 -1369.171300 -1375.824150 -1382.935082 -1279.802095
80789    gdb_80790              OC1C2OC1(C#N)C2=O       2.05934    1.880260    1.182440   3.9439   61.74 -0.2821 -0.0610  0.2211   989.3898  0.075837 -472.556791 -472.549336 -472.548392 -472.588932  27.447 -1282.950936 -1288.938627 -1295.456562 -1199.843016
80790    gdb_80791               CC1C2CC1(C#C)C2C       1.88176    1.648580    1.198560   0.6583   90.77 -0.2521  0.0461  0.2982  1183.9101  0.181458 -349.878850 -349.869676 -349.868732 -349.912239  35.821 -2042.307107 -2055.215594 -2067.070494 -1900.889168
80791    gdb_80792               CC1C2CC1(C#C)C2O       1.92658    1.652110    1.208650   1.6772   83.36 -0.2432  0.0413  0.2844  1134.4160  0.157792 -385.806117 -385.797230 -385.796285 -385.839203  34.648 -1860.333262 -1871.644111 -1882.312392 -1731.840126
80792    gdb_80793               CC1C2CC1(C#C)N2C       1.95410    1.806780    1.125240   1.0864   87.86 -0.2162  0.0300  0.2462  1165.4446  0.169057 -365.902762 -365.893705 -365.892761 -365.935986  35.238 -1908.707930 -1920.800656 -1932.062560 -1773.563827
80793    gdb_80794               CC1C2CC1(C#N)C2C       1.87905    1.662590    1.205180   4.2387   84.99 -0.2985  0.0264  0.3249  1158.5349  0.171324 -365.986518 -365.977720 -365.976776 -366.019709  33.679 -1961.265574 -1973.520825 -1984.782729 -1826.100763
80794    gdb_80795               CC1C2CC1(C#N)C2O       1.95323    1.666230    1.235920   5.2228   77.76 -0.2806  0.0267  0.3073  1101.1848  0.147686 -401.913632 -401.905095 -401.904151 -401.946543  32.478 -1779.195720 -1789.837018 -1799.912930 -1656.970145
80795    gdb_80796               CC1C2CC1(C#N)N2C       1.96743    1.810650    1.131630   4.1825   82.10 -0.2359  0.0091  0.2450  1140.2162  0.158859 -382.008303 -381.999595 -381.998650 -382.041372  33.162 -1826.331687 -1837.754233 -1848.422513 -1697.467693
80796    gdb_80797               CC1C2NC1(C#C)C2O       1.97546    1.667280    1.218560   1.7757   80.26 -0.2391  0.0250  0.2641  1109.9125  0.146349 -401.843753 -401.835044 -401.834100 -401.876666  33.742 -1735.346019 -1745.879385 -1755.955297 -1613.121699
80797    gdb_80798               CC1C2NC1(C#N)C2C       1.89679    1.692750    1.205770   4.3982   81.61 -0.2565  0.0096  0.2661  1138.0094  0.159530 -382.020065 -382.011361 -382.010417 -382.053168  33.060 -1833.712447 -1845.137504 -1855.806412 -1704.869789
80798    gdb_80799               CC1C2NC1(C#N)C2N       1.92097    1.702120    1.214620   5.4088   78.22 -0.2484  0.0116  0.2600  1109.3091  0.148515 -398.065595 -398.056940 -398.055995 -398.098668  32.827 -1713.678761 -1724.245385 -1734.320669 -1591.194652
80799    gdb_80800               CC1C2NC1(C#N)C2O       1.97480    1.679430    1.224320   3.5047   74.72 -0.2620  0.0051  0.2670  1085.4148  0.136114 -417.949050 -417.940727 -417.939783 -417.981741  31.642 -1652.816663 -1662.703067 -1672.185983 -1536.830409
80800    gdb_80801               CC1C2OC1(C#C)C2C       1.92489    1.697620    1.202260   2.0259   83.28 -0.2390  0.0158  0.2548  1144.4111  0.156675 -385.792933 -385.783926 -385.782982 -385.826155  34.699 -1852.060183 -1863.295732 -1873.964640 -1723.652389
80801    gdb_80802               CC1C2OC1(C#C)C2O       2.00183    1.682260    1.219420   1.7811   76.24 -0.2412  0.0111  0.2523  1092.5994  0.133206 -421.720772 -421.712089 -421.711145 -421.753677  33.360 -1670.445273 -1680.106402 -1689.589318 -1554.953497
80802    gdb_80803               CC1C2OC1(C#N)C2C       1.92330    1.711230    1.208570   4.5879   77.62 -0.2622 -0.0057  0.2564  1119.8412  0.146287 -401.896749 -401.888072 -401.887128 -401.929832  32.704 -1768.601486 -1779.154932 -1789.230844 -1646.483842
80803    gdb_80804               CC1C2OC1(C#N)C2N       1.94820    1.717300    1.216000   5.5862   74.28 -0.2544 -0.0037  0.2508  1092.0846  0.135231 -417.941787 -417.933155 -417.932211 -417.974837  32.503 -1648.259065 -1657.951569 -1667.434485 -1532.498087
80804    gdb_80805               CC1C2OC1(C#N)C2O       2.00135    1.694900    1.225190   3.5758   70.74 -0.2655 -0.0099  0.2556  1068.3317  0.122854 -437.824359 -437.816037 -437.815093 -437.857074  31.321 -1586.842877 -1595.841356 -1604.731276 -1477.609247
80805    gdb_80806               CC1N2CC1(C#C)C2C       1.96294    1.621410    1.192700   1.1957   86.71 -0.2349  0.0377  0.2726  1166.0027  0.169718 -365.904828 -365.895689 -365.894745 -365.938349  35.105 -1910.004364 -1922.045634 -1933.307538 -1775.046631
80806    gdb_80807               CC1N2CC1(C#N)C2C       1.95925    1.633800    1.198730   2.5145   81.14 -0.2529  0.0173  0.2702  1140.7305  0.159438 -382.011348 -382.002555 -382.001611 -382.044692  33.074 -1828.242451 -1839.611659 -1850.280568 -1699.551023
80807    gdb_80808               CN1C2CC1(C#C)C2O       2.19849    1.481990    1.433840   1.8534   80.61 -0.2047  0.0281  0.2328  1061.1619  0.145390 -401.826516 -401.817647 -401.816703 -401.859639  34.102 -1724.529646 -1734.962611 -1745.038523 -1602.437103
80808    gdb_80809               CN1C2CC1(C#N)C2N       2.14368    1.486420    1.442720   3.2526   78.47 -0.2284  0.0072  0.2356  1057.3861  0.147972 -398.048380 -398.039664 -398.038720 -398.081774  32.882 -1702.876193 -1713.404539 -1723.480451 -1580.593515
80809    gdb_80810               CN1C2CC1(C#N)C2O       2.20104    1.487210    1.442520   3.6627   75.04 -0.2245  0.0079  0.2324  1037.2033  0.135177 -417.931898 -417.923404 -417.922460 -417.964819  32.003 -1642.053629 -1651.832729 -1661.315645 -1526.211702
80810    gdb_80811               NC1C2CC1(C#N)C2O       1.98891    1.657560    1.240130   4.4056   74.69 -0.2435  0.0248  0.2683  1075.2399  0.136907 -417.960419 -417.952102 -417.951158 -417.993007  32.110 -1659.950813 -1669.840982 -1679.323898 -1543.899926
80811    gdb_80812               NC1C2NC1(C#N)C2N       1.99077    1.687360    1.230220   3.9485   75.27 -0.2386  0.0085  0.2471  1076.5659  0.138112 -414.115766 -414.107470 -414.106526 -414.148439  31.931 -1596.557344 -1606.460063 -1615.942979 -1480.199605
80812    gdb_80813               NC1C2NC1(C#N)C2O       2.00943    1.678740    1.227520   2.6994   71.82 -0.2433  0.0038  0.2471  1058.7154  0.125551 -433.997471 -433.989411 -433.988467 -434.029866  31.067 -1534.597105 -1543.759364 -1552.649284 -1424.802483
80813    gdb_80814               NC1C2OC1(C#N)C2N       1.97186    1.722780    1.219380   4.6008   71.29 -0.2499 -0.0060  0.2438  1065.5330  0.124806 -433.989459 -433.981111 -433.980167 -434.022194  31.832 -1529.569503 -1538.551039 -1547.440959 -1419.988234
80814    gdb_80815               NC1C2OC1(C#N)C2O       2.02878    1.697740    1.229050   2.6556   67.87 -0.2492 -0.0121  0.2371  1042.0554  0.112312 -453.871809 -453.863746 -453.862802 -453.904243  30.725 -1468.014007 -1476.285831 -1484.582755 -1364.981422
80815    gdb_80816               OC1C2CC1(C#C)C2O       2.01256    1.682540    1.239370   2.5294   76.15 -0.2464  0.0480  0.2944  1073.8078  0.134196 -421.732850 -421.724131 -421.723187 -421.765812  33.489 -1678.024327 -1687.662865 -1697.145781 -1562.568319
80816    gdb_80817               OC1C2CC1(C#N)C2O       2.01829    1.686200    1.242650   4.4013   70.66 -0.2745  0.0234  0.2979  1049.6837  0.124374 -437.841628 -437.833494 -437.832550 -437.874093  31.084 -1597.679330 -1606.795780 -1615.685700 -1488.288823
80817    gdb_80818               OC1C2NC1(C#C)C2O       2.03538    1.684560    1.228230   2.9389   72.99 -0.2457  0.0183  0.2640  1058.4703  0.123328 -437.773455 -437.765293 -437.764349 -437.805879  31.930 -1554.900159 -1563.999039 -1572.888959 -1445.483924
80818    gdb_80819               OC1C2NC1(C#N)C2O       2.03530    1.695340    1.234250   4.1576   67.53 -0.2726 -0.0021  0.2705  1034.2585  0.113082 -453.877862 -453.870090 -453.869146 -453.910065  29.815 -1471.812319 -1480.266748 -1488.563672 -1368.634780
80819    gdb_80820               OC1C2OC1(C#C)C2O       2.05707    1.700490    1.230330   2.2502   69.14 -0.2497  0.0021  0.2518  1041.8004  0.110203 -457.648528 -457.640373 -457.639429 -457.680974  31.547 -1488.778280 -1496.993001 -1505.289925 -1386.113415
80820    gdb_80821               OC1C2OC1(C#N)C2O       2.03864    1.696090    1.234590   3.7823   63.97 -0.2634 -0.0117  0.2517  1023.9795  0.099195 -473.744615 -473.736507 -473.735563 -473.777182  30.150 -1400.469566 -1407.824599 -1415.528527 -1304.258004
80821    gdb_80822               CC12CC(CC1=O)C2O       2.02244    1.803040    1.623390   4.1484   75.04 -0.2285 -0.0004  0.2281   990.9545  0.159174 -423.042539 -423.034188 -423.033244 -423.075005  32.618 -1872.014342 -1883.660909 -1894.329817 -1742.876127
80822    gdb_80823               CC12CC(NC1=O)C2O       2.01680    1.844030    1.686250   4.7867   71.55 -0.2330  0.0226  0.2556   961.5145  0.148012 -439.099420 -439.091164 -439.090220 -439.131752  32.097 -1759.103510 -1769.920510 -1779.996422 -1636.258583
80823    gdb_80824               CC12CC(OC1=N)C2O       2.04973    1.842160    1.648910   2.3533   72.47 -0.2544  0.0220  0.2764   966.2269  0.148311 -439.084038 -439.076069 -439.075125 -439.116081  31.449 -1749.451166 -1760.448262 -1770.524174 -1626.424889
80824    gdb_80825               CC12CC(OC1=O)C2O       2.05842    1.848860    1.657700   3.5250   67.34 -0.2630  0.0038  0.2668   947.8701  0.136123 -458.985321 -458.977480 -458.976536 -459.017356  30.477 -1699.776299 -1709.965163 -1719.448079 -1583.482566
80825    gdb_80826               CC12NC(CC1=O)C2O       2.02827    1.811400    1.639850   4.6017   71.67 -0.2268 -0.0069  0.2198   972.3355  0.147455 -439.077694 -439.069393 -439.068449 -439.110183  32.057 -1745.470249 -1756.259012 -1766.334924 -1622.723841
80826    gdb_80827               CC12OC(CC1=O)C2O       2.05652    1.819290    1.625550   2.9545   67.67 -0.2274 -0.0163  0.2111   958.2751  0.134556 -458.960704 -458.952412 -458.951468 -458.993297  31.503 -1684.328910 -1694.234767 -1703.717683 -1568.385327
80827    gdb_80828             CC1C2CC(=O)C1(C)O2       1.99166    1.773660    1.620600   2.8152   74.59 -0.2275 -0.0162  0.2112  1007.5290  0.158151 -423.034234 -423.025695 -423.024751 -423.067052  32.721 -1866.802879 -1878.331475 -1889.000383 -1737.885548
80828    gdb_80829             CC1C2CC1(C)C(=N)O2       2.50962    1.683060    1.302970   2.9845   80.08 -0.2510  0.0350  0.2860  1061.3041  0.171645 -403.153132 -403.144802 -403.143858 -403.185478  32.918 -1929.141506 -1941.689804 -1952.951708 -1793.190426
80829    gdb_80830             CC1C2CC1(C)C(=O)C2       2.40523    1.674310    1.278390   3.0042   82.35 -0.2287 -0.0019  0.2268  1087.1540  0.182763 -387.113106 -387.104526 -387.103581 -387.145740  33.839 -2052.629002 -2065.909603 -2077.763875 -1910.481271
80830    gdb_80831             CC1C2CC1(C)C(=O)N2       2.53775    1.662400    1.278070   3.6178   78.72 -0.2347  0.0244  0.2592  1065.0263  0.171510 -403.170673 -403.162171 -403.161227 -403.203168  33.436 -1940.148641 -1952.589007 -1963.850911 -1804.291060
80831    gdb_80832             CC1C2CC1(C)C(=O)O2       2.51870    1.684850    1.306480   4.4193   74.72 -0.2567  0.0171  0.2739  1042.4122  0.159484 -423.054793 -423.046579 -423.045635 -423.087131  31.957 -1879.703837 -1891.436373 -1902.105281 -1750.485301
80832    gdb_80833             CC1C2CC1(N)C(=O)O2       2.58229    1.697740    1.320720   4.2020   71.29 -0.2453  0.0141  0.2594  1014.2072  0.148546 -439.100533 -439.092391 -439.091446 -439.132842  31.646 -1759.801927 -1770.690463 -1780.765748 -1636.942568
80833    gdb_80834             CC1C2CC1(O)C(=N)O2       2.60050    1.707170    1.331670   2.1955   73.05 -0.2589  0.0258  0.2847  1010.5495  0.148353 -439.081974 -439.074079 -439.073135 -439.113915  31.415 -1748.155988 -1759.199519 -1769.275431 -1625.065705
80834    gdb_80835             CC1C2CC1(O)C(=O)C2       2.49032    1.701580    1.308050   2.5772   75.44 -0.2448 -0.0149  0.2298  1035.2147  0.159626 -423.042619 -423.034550 -423.033605 -423.074737  32.170 -1872.064542 -1883.888067 -1894.556348 -1742.707955
80835    gdb_80836             CC1C2CC1(O)C(=O)N2       2.63231    1.685070    1.307760   3.3530   71.73 -0.2492  0.0159  0.2652  1014.1149  0.148311 -439.100010 -439.091988 -439.091044 -439.132002  31.870 -1759.473740 -1770.437577 -1780.513489 -1636.415460
80836    gdb_80837             CC1C2CC1(O)C(=O)O2       2.61205    1.705890    1.334540   3.2857   67.79 -0.2698  0.0070  0.2768   992.5271  0.136185 -458.982073 -458.974293 -458.973349 -459.013989  30.447 -1697.738150 -1707.965291 -1717.448207 -1581.369743
80837    gdb_80838             CC1N2CC1(C)C(=O)C2       2.45089    1.704200    1.291030   2.1459   78.62 -0.2144 -0.0096  0.2048  1061.1507  0.171167 -403.140231 -403.131766 -403.130822 -403.172825  33.011 -1921.046012 -1933.509596 -1944.771500 -1785.250555
80838    gdb_80839             CC1N2CC1(O)C(=O)C2       2.54916    1.724490    1.319960   1.1478   71.98 -0.2281 -0.0230  0.2051  1009.9911  0.148097 -439.069556 -439.061655 -439.060711 -439.101551  31.257 -1740.363581 -1751.403347 -1761.479259 -1617.307184
80839    gdb_80840             CN1C2CC1(C)C(=O)C2       2.45773    1.741450    1.327740   3.2466   79.11 -0.2141 -0.0063  0.2079  1045.5625  0.170403 -403.139716 -403.131188 -403.130244 -403.172322  33.345 -1920.722845 -1933.146896 -1944.408800 -1784.934918
80840    gdb_80841               NC12CC(OC1=O)C2O       2.10464    1.844450    1.688090   3.1469   63.82 -0.2432  0.0011  0.2442   919.3611  0.125215 -475.030115 -475.022366 -475.021422 -475.062108  30.144 -1579.280766 -1588.638180 -1597.528100 -1469.338051
80841    gdb_80842             OC1C2CC1(O)C(=N)O2       2.66326    1.749870    1.347500   0.7450   65.69 -0.2600  0.0187  0.2787   954.9130  0.124808 -475.006870 -474.999299 -474.998355 -475.038479  30.099 -1564.694319 -1574.163430 -1583.053350 -1454.510641
80842    gdb_80843             OC1C2CC1(O)C(=O)C2       2.55808    1.741470    1.320600   1.1906   68.18 -0.2481 -0.0216  0.2266   980.0182  0.136109 -458.968169 -458.960432 -458.959487 -458.999965  30.842 -1689.013265 -1699.267389 -1708.749678 -1572.569557
80843    gdb_80844             OC1C2CC1(O)C(=O)N2       2.69283    1.723750    1.324240   2.0400   64.43 -0.2541  0.0126  0.2666   958.4395  0.124708 -475.026105 -475.018322 -475.017378 -475.057885  30.682 -1576.764455 -1586.100534 -1594.990454 -1466.688081
80844    gdb_80845             OC1C2CC1(O)C(=O)O2       2.67560    1.746440    1.349410   2.2554   60.60 -0.2693 -0.0002  0.2691   937.5812  0.112619 -494.906684 -494.899213 -494.898269 -494.938289  29.153 -1514.097641 -1522.740950 -1531.037874 -1410.649017
80845    gdb_80846               CC1=CC2CC1(C)C2O       2.03253    1.679740    1.541730   1.6344   83.51 -0.2235  0.0122  0.2357  1061.3161  0.182259 -387.074148 -387.065456 -387.064512 -387.106701  34.772 -2028.182507 -2041.392826 -2053.247726 -1885.983947
80846    gdb_80847               CC1=CC2CC1(O)C2O       2.07880    1.693040    1.574580   1.3392   76.12 -0.2294  0.0085  0.2379  1013.3346  0.158552 -423.000474 -422.991946 -422.991002 -423.033008  33.669 -1845.618176 -1857.153674 -1867.822582 -1716.522632
80847    gdb_80848               CC1=CC2NC1(C)C2O       2.05295    1.690230    1.545510   0.8796   79.90 -0.2267  0.0068  0.2334  1042.4463  0.170689 -403.110870 -403.102243 -403.101299 -403.143465  34.090 -1902.621721 -1914.983648 -1926.245552 -1766.826891
80848    gdb_80849               CC1=CC2OC1(C)C2O       2.06395    1.710160    1.549790   2.0202   75.87 -0.2368 -0.0020  0.2349  1025.0129  0.157840 -422.994733 -422.986172 -422.985228 -423.027306  33.536 -1842.015646 -1853.530437 -1864.199345 -1712.944575
80849    gdb_80850             CC1C2CC1(C)C(C)=C2       2.48128    1.553200    1.230080   0.3802   91.12 -0.2096  0.0280  0.2376  1162.2989  0.205230 -351.140516 -351.131309 -351.130365 -351.173547  36.541 -2206.162257 -2220.827142 -2233.868034 -2051.148708
80850    gdb_80851             CC1C2CC1(O)C(C)=C2       2.55144    1.575830    1.254280   1.1148   83.94 -0.2153  0.0235  0.2389  1112.9482  0.181560 -387.067655 -387.058591 -387.057647 -387.100686  35.459 -2024.108091 -2037.084977 -2048.939877 -1882.209480
80851    gdb_80852             CC1C2OC1(C)C(C)=C2       2.60612    1.570250    1.254380   1.8276   83.44 -0.2215  0.0139  0.2353  1117.7508  0.180867 -387.064012 -387.054991 -387.054047 -387.096921  35.293 -2021.822075 -2034.825944 -2046.680844 -1879.846909
80852    gdb_80853               NC1=NC2CC1(O)C2O       2.11208    1.791610    1.644350   2.8202   68.49 -0.2243  0.0237  0.2480   946.4580  0.136830 -455.121882 -455.113810 -455.112866 -455.153831  32.243 -1624.594446 -1634.637727 -1644.120643 -1507.886557
80853    gdb_80854                CC12CC(CC1O)C2O       2.14576    1.711450    1.449320   1.7046   77.81 -0.2541  0.0759  0.3300  1045.1653  0.182817 -424.220209 -424.211399 -424.210455 -424.252808  35.031 -1983.161246 -1996.296892 -2008.151792 -1840.735528
80854    gdb_80855                CC12OC(CC1O)C2O       2.24868    1.733910    1.462840   2.8756   70.41 -0.2421  0.0608  0.3029  1002.3643  0.158943 -460.146549 -460.138120 -460.137175 -460.178956  33.267 -1800.605700 -1812.202694 -1822.870974 -1671.174439
80855    gdb_80856              CC1C2CC(C)C1(C)O2       1.80479    1.737410    1.592590   1.6521   84.38 -0.2367  0.0794  0.3161  1097.6340  0.205746 -388.286739 -388.277632 -388.276688 -388.319640  36.178 -2161.242652 -2175.969661 -2189.010553 -2005.891504
80856    gdb_80857              CC1C2CC(O)C1(C)O2       1.82799    1.814500    1.659040   1.6474   77.52 -0.2393  0.0673  0.3066  1035.6635  0.182037 -424.214661 -424.205749 -424.204804 -424.247406  35.027 -1979.679826 -1992.751466 -2004.605738 -1837.345724
80857    gdb_80858              CC1C2CC1(C)C(C)C2       2.14367    1.605890    1.317840   0.0954   91.99 -0.2719  0.0852  0.3571  1172.5986  0.229959 -352.362946 -352.353715 -352.352770 -352.395836  37.379 -2345.396464 -2361.823394 -2376.049651 -2176.923475
80858    gdb_80859              CC1C2CC1(C)C(C)O2       2.20808    1.628540    1.349450   1.6583   84.99 -0.2304  0.0805  0.3109  1125.3981  0.205569 -388.283838 -388.274747 -388.273803 -388.316705  36.160 -2159.422249 -2174.159298 -2187.200190 -2004.049765
80859    gdb_80860              CC1C2CC1(C)C(O)C2       2.15123    1.659610    1.361140   1.1667   85.07 -0.2563  0.0809  0.3372  1113.2711  0.206342 -388.289907 -388.280863 -388.279919 -388.322693  36.231 -2163.230601 -2177.997143 -2191.038035 -2007.807289
80860    gdb_80861              CC1C2CC1(O)C(C)C2       2.20339    1.632290    1.341480   1.2074   84.75 -0.2477  0.0725  0.3202  1122.2589  0.206220 -388.290511 -388.281416 -388.280472 -388.323388  36.332 -2163.609616 -2178.344155 -2191.385047 -2008.243408
80861    gdb_80862              CC1C2CC1(O)C(C)O2       2.27022    1.648570    1.373040   1.2881   77.86 -0.2357  0.0616  0.2973  1076.7768  0.181856 -424.208855 -424.199933 -424.198988 -424.241667  35.074 -1976.036509 -1989.101874 -2000.956146 -1833.744450
80862    gdb_80863              CC1C2CC1(O)C(O)C2       2.21347    1.682970    1.385640   2.1652   77.70 -0.2438  0.0680  0.3117  1063.7071  0.183100 -424.218622 -424.209959 -424.209015 -424.251113  34.798 -1982.165389 -1995.393279 -2007.248179 -1839.671900
80863    gdb_80864                CC1CC2CC1(C)C2O       2.09352    1.650300    1.407020   1.4648   84.35 -0.2470  0.0678  0.3148  1106.8198  0.206627 -388.293274 -388.284314 -388.283370 -388.325946  36.111 -2165.343424 -2180.162676 -2193.203568 -2009.848576
80864    gdb_80865                CC1CC2CC1(O)C2O       2.16723    1.651170    1.431080   1.2372   77.06 -0.2387  0.0680  0.3067  1058.9518  0.183036 -424.220056 -424.211334 -424.210390 -424.252540  34.968 -1983.065237 -1996.256104 -2008.111004 -1840.567356
80865    gdb_80866                CC1CC2OC1(C)C2O       2.18082    1.692530    1.445910   1.7334   77.61 -0.2422  0.0684  0.3106  1057.9358  0.182126 -424.219184 -424.210320 -424.209376 -424.251908  34.897 -1982.518049 -1995.619810 -2007.474710 -1840.170770
80866    gdb_80867              CC1N2CC1(O)C(O)C2       2.24938    1.708700    1.403490   2.4365   74.10 -0.2181  0.0608  0.2788  1037.4458  0.171528 -440.246848 -440.238298 -440.237354 -440.279337  33.940 -1851.273287 -1863.682905 -1874.944809 -1715.155917
80867    gdb_80868                CC1OC2CC1(C)C2O       2.13517    1.726960    1.457090   1.5282   77.42 -0.2410  0.0825  0.3235  1052.1089  0.182651 -424.217169 -424.208576 -424.207632 -424.249586  34.413 -1981.253618 -1994.525434 -2006.380334 -1838.713694
80868    gdb_80869                CC1OC2CC1(O)C2O       2.19051    1.735820    1.481390   2.4037   70.16 -0.2452  0.0601  0.3053  1005.4438  0.158921 -460.140004 -460.131654 -460.130710 -460.172194  33.336 -1796.498654 -1808.145221 -1818.814129 -1666.931223
80869    gdb_80870              OC1C2CC1(O)C(O)C2       2.29127    1.734710    1.394160   2.9450   70.19 -0.2476  0.0618  0.3094  1006.3852  0.159836 -460.144983 -460.136753 -460.135809 -460.177046  33.250 -1799.623021 -1811.344889 -1822.013797 -1669.975897
80870    gdb_80871              CC12CC(C1O)N1CC21       2.55383    1.758480    1.451080   1.3325   77.88 -0.2210  0.0696  0.2905   996.2350  0.172022 -403.086018 -403.078196 -403.077252 -403.117568  32.258 -1887.026867 -1899.893939 -1911.155843 -1750.576290
80871    gdb_80872              CC12CC(C3CC13)C2O       2.18328    1.884650    1.525870   1.4388   80.93 -0.2442  0.0759  0.3201  1007.6607  0.184351 -387.057105 -387.049384 -387.048440 -387.088539  32.623 -2017.487871 -2031.307501 -2043.162401 -1874.587129
80872    gdb_80873              CC12CC(C3CN13)C2O       2.19954    1.968180    1.615430   2.0227   77.68 -0.2371  0.0878  0.3250   965.2160  0.172583 -403.098978 -403.091433 -403.090489 -403.130284  31.668 -1895.159384 -1908.200276 -1919.462180 -1758.555694
80873    gdb_80874              CC12CC(C3NC13)C2O       2.23074    1.902860    1.542330   1.6463   77.76 -0.2209  0.0757  0.2966   982.9169  0.172348 -403.095999 -403.088164 -403.087220 -403.127632  32.217 -1893.290034 -1906.148949 -1917.410853 -1756.891541
80874    gdb_80875              CC12CC(C3OC13)C2O       2.24673    1.918820    1.550360   2.6406   73.59 -0.2468  0.0687  0.3156   963.0710  0.159511 -422.979813 -422.972063 -422.971118 -423.011423  31.509 -1832.653212 -1844.676912 -1855.345193 -1702.977850
80875    gdb_80876              CC12NC(C3NC13)C2O       2.24176    1.936500    1.545560   2.8894   74.76 -0.2122  0.0698  0.2820   963.9832  0.160486 -419.128181 -419.120387 -419.119443 -419.159850  31.624 -1764.880358 -1776.875820 -1787.544728 -1634.881828
80876    gdb_80877              CC12NC(C3OC13)C2O       2.25446    1.955010    1.555810   3.8036   70.55 -0.2332  0.0624  0.2956   943.8710  0.147712 -439.011585 -439.003898 -439.002954 -439.043201  30.871 -1703.986257 -1715.160310 -1725.236222 -1580.692033
80877    gdb_80878              CC12OC(C3CC13)C2O       2.26458    1.957010    1.543930   1.7550   74.18 -0.2501  0.0673  0.3174   964.0405  0.159397 -422.983953 -422.976130 -422.975186 -423.015651  31.699 -1835.251099 -1847.228991 -1857.897899 -1705.630958
80878    gdb_80879              CC12OC(C3NC13)C2O       2.27311    1.973530    1.552060   2.9657   70.74 -0.2247  0.0609  0.2856   944.2266  0.147723 -439.015435 -439.007686 -439.006742 -439.047146  30.987 -1706.402166 -1717.537314 -1727.613226 -1583.167556
80879    gdb_80880              CC12OC(C3OC13)C2O       2.28373    1.993280    1.562920   3.5044   66.64 -0.2429  0.0526  0.2955   924.3148  0.134865 -458.897796 -458.890113 -458.889169 -458.929521  30.263 -1644.853574 -1655.141584 -1664.624500 -1528.365313
80880    gdb_80881              CC1C2CC1(C)C1CC21       2.41009    1.696850    1.416590   0.1211   88.59 -0.2459  0.0926  0.3386  1077.9154  0.207432 -351.123617 -351.115469 -351.114525 -351.155417  34.209 -2195.557982 -2210.887399 -2223.928292 -2039.771970
80881    gdb_80882              CC1C2CC1(C)C1CN21       2.45081    1.728600    1.427950   1.6353   85.18 -0.2222  0.0852  0.3074  1052.0857  0.195632 -367.161093 -367.153019 -367.152075 -367.192913  33.396 -2070.470338 -2084.957011 -2097.404907 -1921.074250
80882    gdb_80883              CC1C2CC1(C)C1NC21       2.41630    1.728230    1.439330   1.3805   85.14 -0.2210  0.0891  0.3101  1050.8372  0.195906 -367.165703 -367.157686 -367.156742 -367.197431  33.415 -2073.363155 -2087.885595 -2100.333491 -1923.909336
80883    gdb_80884              CC1C2CC1(C)C1OC21       2.42212    1.744920    1.448860   1.7681   80.86 -0.2487  0.0842  0.3329  1030.2041  0.183126 -387.050029 -387.042093 -387.041149 -387.081741  32.686 -2013.047617 -2026.732333 -2038.587233 -1870.321322
80884    gdb_80885              CC1C2CC1(C)N1CC21       2.44174    1.753500    1.453150   1.3974   85.32 -0.2223  0.0915  0.3138  1043.5574  0.195475 -367.163127 -367.155043 -367.154099 -367.194939  33.487 -2071.746691 -2086.227089 -2098.674985 -1922.345584
80885    gdb_80886              CC1C2CC1(O)C1CC21       2.47448    1.713060    1.442570   1.3435   81.08 -0.2417  0.0714  0.3130  1028.8426  0.183945 -387.050339 -387.042474 -387.041530 -387.081931  32.979 -2013.242145 -2026.971414 -2038.826314 -1870.440549
80886    gdb_80887              CC1C2CC1(O)C1CN21       2.51243    1.745690    1.453090   2.0925   77.78 -0.2243  0.0645  0.2889  1003.6495  0.172073 -403.086714 -403.078919 -403.077974 -403.118321  32.201 -1887.463613 -1900.347628 -1911.608905 -1751.048804
80887    gdb_80888              CC1C2CC1(O)C1NC21       2.47753    1.746050    1.465420   1.5429   77.64 -0.2241  0.0702  0.2944  1002.1164  0.172340 -403.092169 -403.084425 -403.083481 -403.123692  32.220 -1890.886675 -1903.802693 -1915.064597 -1754.419155
80888    gdb_80889              CC1C2CC1(O)C1OC21       2.50566    1.750180    1.475570   2.4149   73.57 -0.2469  0.0679  0.3148   981.9347  0.159359 -422.974722 -422.966954 -422.966010 -423.006372  31.630 -1829.458564 -1841.470969 -1852.139877 -1699.808302
80889    gdb_80890              CC1C2OC1(C)C1CC21       2.55482    1.722860    1.437660   1.5343   81.01 -0.2374  0.0956  0.3330  1033.0612  0.183114 -387.049375 -387.041419 -387.040475 -387.081036  32.954 -2012.637226 -2026.309392 -2038.164292 -1869.878929
80890    gdb_80891              CC1C2OC1(C)C1NC21       2.55796    1.752980    1.460700   1.3660   77.65 -0.2306  0.0819  0.3125  1006.6313  0.171516 -403.089960 -403.082121 -403.081177 -403.121569  32.185 -1889.500508 -1902.356912 -1913.618816 -1753.086954
80891    gdb_80892              CC1C2OC1(C)C1OC21       2.56138    1.769420    1.470350   0.4547   73.40 -0.2369  0.0724  0.3093   986.3617  0.158705 -422.972210 -422.964451 -422.963507 -423.003804  31.474 -1827.882261 -1839.900314 -1850.569222 -1698.196859
80892    gdb_80893              CN1C2CC1(C)C1OC21       2.25264    1.907860    1.730970   1.5529   77.98 -0.2039  0.0837  0.2875   955.4423  0.170683 -403.081467 -403.073442 -403.072498 -403.113532  32.130 -1884.171074 -1896.910761 -1908.172665 -1748.043664
80893    gdb_80894              OC1C2CC1(O)C1CC21       2.60309    1.742210    1.470420   2.2097   73.76 -0.2441  0.0657  0.3098   970.6939  0.160479 -422.977351 -422.969807 -422.968863 -423.008620  31.672 -1831.108285 -1843.261252 -1853.930160 -1701.218942
80894    gdb_80895              OC1C2CC1(O)C1CN21       2.64479    1.772740    1.482080   2.3670   70.43 -0.2243  0.0572  0.2816   945.8557  0.148622 -439.012431 -439.004970 -439.004026 -439.043678  30.898 -1704.517129 -1715.832999 -1725.908911 -1580.991355
80895    gdb_80896              OC1C2CC1(O)C1NC21       2.61354    1.771810    1.494450   1.8918   70.24 -0.2274  0.0647  0.2921   944.2558  0.148973 -439.019074 -439.011653 -439.010708 -439.050281  30.908 -1708.685672 -1720.026642 -1730.101926 -1585.134797
80896    gdb_80897              OC1C2CC1(O)C1OC21       2.61593    1.789830    1.504990   2.3935   66.09 -0.2545  0.0600  0.3145   924.1427  0.136176 -458.902506 -458.895180 -458.894236 -458.933672  30.166 -1647.809141 -1658.321172 -1667.804088 -1530.970103
80897    gdb_80898              CC1(C)C2CC1(C)C2O       1.99334    1.629570    1.427890   1.2413   86.55 -0.2523  0.0783  0.3306  1123.9636  0.203952 -388.241784 -388.231843 -388.230899 -388.275719  38.514 -2133.032985 -2147.236652 -2160.277544 -1978.330682
80898    gdb_80899              CC1(C)C2CC1(O)C2O       2.03368    1.661340    1.428340   1.8473   79.00 -0.2484  0.0676  0.3160  1079.1677  0.180356 -424.169687 -424.159916 -424.158972 -424.203889  37.351 -1951.458236 -1963.990846 -1975.845746 -1810.038415
80899    gdb_80900              CC1(C)C2OC1(C)C2O       2.03079    1.681080    1.406690   1.4677   79.22 -0.2374  0.0641  0.3015  1088.9786  0.179290 -424.165091 -424.155347 -424.154403 -424.198636  37.456 -1948.574205 -1961.123757 -1972.978657 -1806.742111
80900    gdb_80901              CC1(O)C2CC1(C)C2O       2.02234    1.692950    1.486700   2.8512   78.92 -0.2357  0.0625  0.2982  1064.0239  0.181247 -424.184472 -424.175367 -424.174423 -424.217307  36.375 -1960.735957 -1973.686487 -1985.541387 -1818.458331
80901    gdb_80902              CC1(O)C2CC1(O)C2O       2.06177    1.728840    1.485300   2.6808   71.37 -0.2347  0.0582  0.2929  1019.5449  0.157833 -460.111511 -460.102713 -460.101769 -460.144069  35.108 -1778.619040 -1789.984483 -1800.653391 -1649.282532
80902    gdb_80903              CC1(O)C2NC1(C)C2O       2.04589    1.720140    1.470100   1.7476   75.62 -0.2382  0.0601  0.2984  1045.8667  0.169612 -440.223953 -440.214952 -440.214008 -440.256671  35.724 -1836.906468 -1849.033080 -1860.294984 -1700.932798
80903    gdb_80904              CC1(O)C2OC1(C)C2O       2.05861    1.743410    1.455040   2.7942   71.70 -0.2411  0.0510  0.2922  1031.7729  0.156491 -460.103493 -460.094492 -460.093547 -460.136252  35.363 -1773.587673 -1784.825731 -1795.494012 -1644.377294
80904    gdb_80905              CC1C2CC1(C)C2(C)C       2.30812    1.374340    1.296030   0.2085   93.70 -0.2731  0.0847  0.3578  1223.3527  0.227315 -352.315332 -352.304964 -352.304020 -352.350187  39.875 -2315.518250 -2331.231703 -2345.458587 -2148.278317
80905    gdb_80906              CC1C2CC1(C)C2(C)O       2.35307    1.407580    1.319400   1.2641   86.42 -0.2508  0.0739  0.3247  1167.6757  0.203895 -388.249543 -388.239659 -388.238715 -388.283188  38.612 -2137.901828 -2152.141262 -2165.182154 -1983.017546
80906    gdb_80907              CC1C2CC1(O)C2(C)C       2.38012    1.384020    1.316520   1.2125   86.29 -0.2505  0.0749  0.3253  1175.6757  0.203848 -388.243122 -388.233027 -388.232083 -388.277538  38.708 -2133.872592 -2147.979622 -2161.020514 -1979.472120
80907    gdb_80908              CC1C2CC1(O)C2(C)O       2.43209    1.412060    1.340450   1.7499   78.95 -0.2458  0.0681  0.3139  1121.0270  0.180561 -424.177889 -424.168339 -424.167395 -424.211246  37.306 -1956.605065 -1969.276354 -1981.131254 -1814.654999
80908    gdb_80909              CC1C2OC1(C)C2(C)C       2.39761    1.419880    1.311790   1.7476   86.39 -0.2308  0.0852  0.3160  1174.6580  0.202784 -388.241952 -388.231968 -388.231024 -388.275687  38.704 -2133.138407 -2147.315090 -2160.355982 -1978.310601
80909    gdb_80910              CC1C2OC1(C)C2(C)O       2.45209    1.441080    1.328400   1.8838   78.89 -0.2471  0.0817  0.3288  1123.5721  0.179714 -424.177079 -424.167621 -424.166677 -424.210376  36.846 -1956.096783 -1968.825803 -1980.680703 -1814.109066
80910    gdb_80911              CC1N2CC1(O)C2(C)C       2.36843    1.431770    1.334710   1.5011   82.92 -0.2343  0.0717  0.3059  1146.6155  0.192195 -404.273348 -404.263322 -404.262378 -404.307837  37.945 -2004.235508 -2017.496656 -2029.944552 -1856.258218
80911    gdb_80912              CN1C2CC1(C)C2(C)O       2.05333    1.663350    1.458160   1.9060   83.89 -0.2006  0.0739  0.2744  1091.0531  0.191245 -404.269772 -404.259854 -404.258910 -404.303787  38.160 -2001.991536 -2015.320455 -2027.768351 -1853.716807
80912    gdb_80913              OC1C2CC1(C)C21CC1       2.64035    1.424310    1.266580   1.4212   83.40 -0.2467  0.0726  0.3192  1120.8168  0.181630 -387.023711 -387.014950 -387.014006 -387.056419  34.832 -1996.532835 -2009.699856 -2021.554756 -1854.431540
80913    gdb_80914              CC12CC(C1O)C21CN1       2.68712    1.434530    1.268550   1.4243   79.47 -0.2357  0.0624  0.2981  1095.6797  0.170479 -403.065100 -403.056477 -403.055533 -403.097741  33.923 -1873.900634 -1886.265071 -1897.526975 -1738.134669
80914    gdb_80915              CC12CC(C1O)C21CO1       2.72863    1.439360    1.266170   0.4421   75.70 -0.2439  0.0639  0.3078  1077.9331  0.157864 -422.948425 -422.939921 -422.938977 -422.981000  33.146 -1812.956960 -1824.507518 -1835.176426 -1683.887144
80915    gdb_80916              CC12NC(C1O)C21CN1       2.80628    1.440650    1.266510   2.2399   76.06 -0.2363  0.0598  0.2960  1073.9877  0.159714 -419.106375 -419.098153 -419.097208 -419.138697  32.516 -1751.196896 -1762.923785 -1773.592065 -1621.608130
80916    gdb_80917              CC12NC(C1O)C21CO1       2.85426    1.445660    1.264470   1.4723   72.40 -0.2461  0.0754  0.3215  1056.1387  0.147014 -438.989387 -438.981270 -438.980326 -439.021663  31.769 -1690.056812 -1700.961036 -1711.036948 -1567.176745
80917    gdb_80918              OC1C2OC1(C)C21CC1       2.81351    1.435480    1.266360   1.8678   76.25 -0.2446  0.0784  0.3230  1083.1299  0.157666 -422.942691 -422.934325 -422.933381 -422.975137  33.065 -1809.358823 -1820.995977 -1831.664886 -1680.208058
80918    gdb_80919              CC12OC(C1O)C21CN1       2.86279    1.444990    1.270790   2.2686   72.49 -0.2441  0.0646  0.3087  1058.0021  0.146436 -438.982456 -438.974249 -438.973305 -439.014803  32.146 -1685.707547 -1696.555295 -1706.631207 -1562.872033
80919    gdb_80920              CC12OC(C1O)C21CO1       2.90184    1.450440    1.269110   2.0283   68.81 -0.2533  0.0620  0.3153  1040.6573  0.133696 -458.864166 -458.856055 -458.855110 -458.896485  31.396 -1623.750446 -1633.769882 -1643.252171 -1507.634926
80920    gdb_80921              CC1C2CC1(C)C21CC1       2.61116    1.403480    1.251410   0.2625   91.16 -0.2611  0.0898  0.3509  1176.6589  0.205144 -351.096347 -351.087314 -351.086370 -351.129285  36.050 -2178.445812 -2193.219884 -2206.260776 -2023.373905
80921    gdb_80922              CC1C2CC1(C)C21CN1       2.65561    1.413930    1.253440   1.4023   87.33 -0.2341  0.0851  0.3192  1152.1100  0.194159 -367.139119 -367.130268 -367.129324 -367.171926  35.062 -2056.681455 -2070.680554 -2083.128450 -1907.904719
80922    gdb_80923              CC1C2CC1(C)C21CO1       2.69589    1.419850    1.252880   1.8744   83.33 -0.2493  0.0903  0.3396  1132.6501  0.181525 -387.023050 -387.014313 -387.013369 -387.055794  34.287 -1996.118052 -2009.300133 -2021.155033 -1854.039346
80923    gdb_80924              CC1C2CC1(O)C21CC1       2.70601    1.409850    1.272220   1.3856   83.87 -0.2501  0.0734  0.3235  1129.5185  0.181653 -387.023659 -387.014868 -387.013923 -387.056415  34.871 -1996.500205 -2009.648401 -2021.502673 -1854.429030
80924    gdb_80925              CC1C2CC1(O)C21CN1       2.76211    1.415920    1.273490   1.6721   79.90 -0.2346  0.0747  0.3094  1105.3159  0.170813 -403.066723 -403.058212 -403.057268 -403.099217  33.754 -1874.919081 -1887.353799 -1898.615703 -1739.060872
80925    gdb_80926              CC1C2CC1(O)C21CO1       2.79164    1.423980    1.271280   2.6767   76.05 -0.2494  0.0683  0.3177  1087.3510  0.157951 -422.948531 -422.940053 -422.939108 -422.981049  33.123 -1813.023476 -1824.590349 -1835.258630 -1683.917891
80926    gdb_80927              CC1C2OC1(C)C21CC1       2.75989    1.411950    1.250170   1.7473   83.89 -0.2282  0.0882  0.3165  1140.6729  0.180468 -387.013229 -387.004302 -387.003358 -387.046132  35.018 -1989.955286 -2003.018141 -2014.873041 -1847.976354
80927    gdb_80928              CC1C2OC1(C)C21CN1       2.80590    1.422690    1.252720   2.3526   80.24 -0.2326  0.0804  0.3129  1116.4763  0.169352 -403.054775 -403.046029 -403.045085 -403.087551  34.045 -1867.421603 -1879.708857 -1890.970761 -1731.740352
80928    gdb_80929              CC1C2OC1(C)C21CO1       2.84765    1.427830    1.254340   3.0800   76.28 -0.2403  0.0810  0.3213  1096.9019  0.156687 -422.936939 -422.928312 -422.927368 -422.969646  33.251 -1805.749391 -1817.222766 -1827.891674 -1676.762406
80929    gdb_80930              CC1N2CC1(C)C21CC1       2.58635    1.463120    1.268590   1.8246   87.48 -0.2248  0.0881  0.3128  1146.9682  0.193399 -367.125125 -367.116188 -367.115244 -367.158007  35.382 -2047.900094 -2061.845227 -2074.293123 -1899.170421
80930    gdb_80931              CC1N2CC1(O)C21CC1       2.67559    1.467740    1.287880   1.7611   80.48 -0.2420  0.0698  0.3119  1100.1910  0.169892 -403.054773 -403.046100 -403.045156 -403.087431  34.162 -1867.420348 -1879.753410 -1891.015314 -1731.665051
80931    gdb_80932              CN1C2CC1(C)C21CN1       2.18024    1.652680    1.500660   1.1975   83.89 -0.2139  0.0778  0.2917  1059.1961  0.181827 -383.165981 -383.157194 -383.156250 -383.198697  34.531 -1924.933431 -1938.083509 -1949.938409 -1782.476965
80932    gdb_80933              CN1C2CC1(C)C21CO1       2.19972    1.656180    1.507070   1.4265   79.96 -0.2219  0.0833  0.3052  1040.8146  0.169154 -403.050432 -403.041739 -403.040795 -403.083127  33.759 -1864.696332 -1877.016843 -1888.278747 -1728.964253
80933    gdb_80934              OC1C2CC1(O)C21CC1       2.78877    1.434730    1.289760   1.8130   76.29 -0.2522  0.0713  0.3234  1069.9651  0.158396 -422.951853 -422.943454 -422.942510 -422.984166  33.470 -1815.108061 -1826.724507 -1837.393415 -1685.873837
80934    gdb_80935              OC1C2CC1(O)C21CN1       2.83664    1.442010    1.288060   3.3195   72.54 -0.2353  0.0674  0.3027  1047.9122  0.147309 -438.991693 -438.983504 -438.982560 -439.023826  32.490 -1691.503848 -1702.362891 -1712.438803 -1568.534047
80935    gdb_80936              OC1C2CC1(O)C21CO1       2.88529    1.448620    1.286970   3.1399   68.59 -0.2505  0.0630  0.3135  1028.4984  0.134644 -458.875100 -458.867023 -458.866079 -458.907175  31.714 -1630.611629 -1640.652401 -1650.135317 -1514.342997
80936    gdb_80937               CC12CC(C1O)C2C#C       2.47567    1.338810    1.241170   0.8437   82.64 -0.2525  0.0448  0.2973  1132.5399  0.157639 -385.810275 -385.801390 -385.800445 -385.843247  34.660 -1862.942444 -1874.254549 -1884.922829 -1734.377773
80937    gdb_80938               CC12CC(C1O)C2C#N       2.47592    1.354520    1.252530   3.3060   77.11 -0.2758  0.0248  0.3006  1102.7566  0.147432 -401.918873 -401.910360 -401.909416 -401.951665  32.527 -1782.484495 -1793.140853 -1803.216765 -1660.184246
80938    gdb_80939               CC12NC(C1O)C2C#C       2.53812    1.341810    1.227100   2.0961   78.92 -0.2517  0.0344  0.2861  1116.0059  0.146581 -401.850534 -401.842024 -401.841080 -401.883261  33.329 -1739.601158 -1750.259398 -1760.335310 -1617.260120
80939    gdb_80940               CC12NC(C1O)C2C#N       2.53768    1.354680    1.235040   3.9617   73.55 -0.2687  0.0131  0.2818  1088.0309  0.136239 -417.957268 -417.949104 -417.948160 -417.989838  31.296 -1657.973532 -1667.959710 -1677.442626 -1541.911350
80940    gdb_80941               CC12OC(C1O)C2C#C       2.60004    1.342560    1.221220   1.2984   74.83 -0.2537  0.0310  0.2847  1101.2366  0.133435 -421.729243 -421.720753 -421.719809 -421.761989  32.935 -1675.760902 -1685.543140 -1695.026056 -1560.169352
80941    gdb_80942               CC12OC(C1O)C2C#N       2.59937    1.355120    1.229030   2.8501   69.62 -0.2758  0.0090  0.2848  1073.2883  0.123024 -437.835288 -437.827131 -437.826187 -437.867888  30.940 -1593.700923 -1602.802941 -1611.692861 -1484.395130
80942    gdb_80943               CC1C2CC1(C)C2C#C       2.36885    1.328540    1.229760   0.7109   90.06 -0.2502  0.0468  0.2970  1187.6795  0.181057 -349.882086 -349.872907 -349.871962 -349.915364  35.923 -2044.337726 -2057.243076 -2069.097348 -1902.850134
80943    gdb_80944               CC1C2CC1(C)C2C#N       2.36797    1.344020    1.240780   4.1421   84.38 -0.2983  0.0270  0.3252  1157.8299  0.170929 -365.990889 -365.982096 -365.981151 -366.023963  33.769 -1964.008416 -1976.266804 -1987.528081 -1828.770186
80944    gdb_80945               CC1C2CC1(O)C2C#C       2.44772    1.328890    1.241590   1.3449   82.94 -0.2424  0.0455  0.2879  1143.9469  0.157572 -385.808960 -385.800082 -385.799138 -385.841957  34.710 -1862.117270 -1873.433767 -1884.102675 -1733.568286
80945    gdb_80946               CC1C2CC1(O)C2C#N       2.44912    1.344180    1.253080   4.7007   77.38 -0.2761  0.0257  0.3018  1113.9587  0.147427 -401.917299 -401.908828 -401.907883 -401.950070  32.529 -1781.496796 -1792.179509 -1802.254794 -1659.183369
80946    gdb_80947               CC1C2NC1(C)C2C#N       2.44800    1.339360    1.224600   2.9850   81.11 -0.2559  0.0184  0.2743  1142.1337  0.159183 -382.027604 -382.018885 -382.017940 -382.060637  33.186 -1838.443238 -1849.858881 -1860.527162 -1709.556654
80947    gdb_80948               CC1C2OC1(C)C2C#C       2.51480    1.326350    1.207210   1.4212   82.43 -0.2393  0.0358  0.2751  1156.4166  0.156352 -385.800464 -385.791431 -385.790487 -385.833651  34.833 -1856.785953 -1868.005187 -1878.674095 -1728.356196
80948    gdb_80949               CC1C2OC1(C)C2C#N       2.51371    1.340510    1.217170   2.5679   77.01 -0.2602  0.0146  0.2748  1126.8562  0.146020 -401.907589 -401.898907 -401.897963 -401.940606  32.792 -1775.403684 -1785.953992 -1796.029904 -1653.244624
80949    gdb_80950               CC1N2CC1(C)C2C#C       2.37484    1.370310    1.236600   2.0074   86.58 -0.2270  0.0278  0.2549  1161.9314  0.169296 -365.906269 -365.897171 -365.896227 -365.939530  35.219 -1910.908605 -1922.975603 -1934.237507 -1775.787719
80950    gdb_80951               CC1N2CC1(C)C2C#N       2.37272    1.386450    1.247960   4.5106   80.90 -0.2483  0.0067  0.2550  1132.6531  0.159024 -382.012912 -382.004172 -382.003228 -382.045999  33.148 -1829.223876 -1840.626342 -1851.295250 -1700.371177
80951    gdb_80952               CC1N2CC1(N)C2C#N       2.40772    1.399670    1.250270   4.5365   77.44 -0.2504  0.0056  0.2561  1106.9268  0.148152 -398.060378 -398.051764 -398.050820 -398.093350  32.755 -1710.405046 -1720.997398 -1731.073310 -1587.857559
80952    gdb_80953               CC1N2CC1(O)C2C#C       2.45500    1.368430    1.251020   1.6614   79.76 -0.2430  0.0250  0.2680  1117.1773  0.145819 -401.835721 -401.826928 -401.825984 -401.868697  33.960 -1730.305867 -1740.786522 -1750.862434 -1608.121079
80953    gdb_80954               CC1N2CC1(O)C2C#N       2.45538    1.384050    1.262920   4.6991   74.21 -0.2665  0.0038  0.2703  1087.8243  0.135518 -417.941743 -417.933329 -417.932384 -417.974519  31.869 -1648.231455 -1658.060756 -1667.543044 -1532.298539
80954    gdb_80955               CN1C2CC1(C)C2C#N       2.30177    1.453980    1.396970   3.4006   81.45 -0.2241  0.0175  0.2416  1077.3316  0.158390 -382.011798 -382.002995 -382.002051 -382.044901  33.398 -1828.524830 -1839.887763 -1850.556671 -1699.682173
80955    gdb_80956               OC1C2CC1(O)C2C#C       2.55333    1.347010    1.255020   2.0404   75.06 -0.2532  0.0452  0.2984  1087.2359  0.134088 -421.736470 -421.727892 -421.726948 -421.769145  33.449 -1680.295910 -1690.022927 -1699.505843 -1564.659806
80956    gdb_80957               OC1C2CC1(O)C2C#N       2.54068    1.361910    1.257830   4.1019   69.96 -0.2743  0.0232  0.2975  1060.9839  0.123920 -437.844743 -437.836585 -437.835640 -437.877189  31.234 -1599.634020 -1608.735411 -1617.624703 -1490.231591
80957    gdb_80958               CC12CC(C1O)C2C=O       2.28829    1.424010    1.248900   3.6770   76.60 -0.2478 -0.0308  0.2170  1116.5573  0.157462 -422.982706 -422.973777 -422.972833 -423.016241  33.543 -1834.468596 -1845.752463 -1856.421371 -1706.001188
80958    gdb_80959               CC12CC(C1O)N2C=O       3.06284    1.284410    1.069310   3.6837   74.61 -0.2344  0.0161  0.2504  1149.6117  0.146168 -439.038254 -439.029583 -439.028639 -439.071352  32.621 -1720.721294 -1731.277878 -1741.353790 -1598.357039
80959    gdb_80960               CC12NC(C1O)C2C=O       2.39523    1.424200    1.243360   3.7836   73.31 -0.2414 -0.0389  0.2025  1093.7735  0.146532 -439.023904 -439.015356 -439.014412 -439.057209  32.179 -1711.716540 -1722.350308 -1732.426220 -1589.482180
80960    gdb_80961               CC12OC(C1O)C2C=O       2.44964    1.429900    1.243150   2.6325   69.35 -0.2519 -0.0437  0.2082  1075.9810  0.133366 -458.902763 -458.894217 -458.893273 -458.936157  31.821 -1647.970411 -1657.716881 -1667.199797 -1532.529463
80961    gdb_80962               CC1C2CC1(C)C2C=O       2.26808    1.373150    1.329280   2.2519   83.89 -0.2441 -0.0248  0.2193  1147.2211  0.181136 -387.056245 -387.047110 -387.046166 -387.089813  34.660 -2016.948213 -2029.880546 -2041.735446 -1875.386575
80962    gdb_80963               CC1C2CC1(C)N2C=O       2.98275    1.268480    1.055670   4.3463   81.92 -0.2313  0.0165  0.2477  1209.9201  0.169700 -403.110796 -403.101831 -403.100886 -403.144188  33.877 -1902.575285 -1914.725114 -1925.986391 -1767.280580
80963    gdb_80964               CC1C2CC1(O)C2C=O       2.67523    1.193670    1.109250   2.9661   77.67 -0.2409 -0.0245  0.2163  1201.9997  0.157820 -422.983116 -422.974238 -422.973294 -423.016727  33.524 -1834.725874 -1846.041744 -1856.710652 -1706.306158
80964    gdb_80965               CC1C2OC1(C)C2C=O       2.38075    1.374930    1.311610   0.8433   76.50 -0.2384 -0.0359  0.2025  1113.5894  0.156318 -422.974382 -422.965340 -422.964396 -423.008021  33.677 -1829.245211 -1840.458169 -1851.127077 -1700.843064
80965    gdb_80966               CC1N2CC1(C)C2C=O       2.23873    1.453620    1.248660   3.6651   80.71 -0.2335 -0.0331  0.2004  1142.3877  0.169326 -403.079107 -403.070033 -403.069089 -403.112704  34.013 -1882.690152 -1894.771583 -1906.033487 -1747.524086
80966    gdb_80967               CC1N2CC1(O)C2C=O       2.30956    1.457910    1.266610   3.8935   74.04 -0.2493 -0.0337  0.2156  1093.8243  0.145938 -439.009336 -439.000631 -438.999686 -439.042530  32.694 -1702.574989 -1713.110238 -1723.185522 -1580.270975
80967    gdb_80968               CN1C2CC1(C)C2C=O       2.21175    1.529880    1.435390   1.9696   81.63 -0.2198 -0.0231  0.1966  1070.4583  0.168324 -403.079402 -403.070301 -403.069357 -403.113024  34.191 -1882.875267 -1894.939756 -1906.201660 -1747.724889
80968    gdb_80969               OC1C2CC1(O)C2C=O       2.39574    1.438140    1.275300   1.7014   69.11 -0.2457 -0.0292  0.2165  1061.2978  0.134256 -458.911932 -458.903372 -458.902428 -458.945053  32.170 -1653.724041 -1663.461726 -1672.944642 -1538.111783
80969    gdb_80970               CC1=CC2(C)CC1C2O       2.75526    1.413730    1.155130   1.4926   84.86 -0.2141  0.0254  0.2395  1167.9347  0.181630 -387.070289 -387.061306 -387.060362 -387.103149  35.370 -2025.760949 -2038.788664 -2050.643564 -1883.755035
80970    gdb_80971               CC1=CC2(C)NC1C2O       2.78993    1.436530    1.165590   2.1272   81.04 -0.2160  0.0126  0.2286  1142.5241  0.171051 -403.117313 -403.108743 -403.107799 -403.149886  33.938 -1906.664761 -1919.062457 -1930.324361 -1770.856126
80971    gdb_80972               CC1=CC2(C)OC1C2O       2.86659    1.445740    1.172020   1.5654   77.18 -0.2335  0.0076  0.2411  1123.1539  0.157947 -422.995908 -422.987373 -422.986429 -423.028479  33.476 -1842.752970 -1854.284075 -1864.952983 -1713.680643
80972    gdb_80973               CC1=CC2(O)CC1C2O       2.83837    1.426490    1.170100   2.0009   76.76 -0.2201  0.0148  0.2349  1114.9129  0.158275 -422.996053 -422.987450 -422.986506 -423.028598  33.955 -1842.843958 -1854.332393 -1865.001301 -1713.755317
80973    gdb_80974               CC1C2CC1(C)C=C2C       2.63006    1.404570    1.134870   0.2147   91.89 -0.2100  0.0275  0.2376  1225.8520  0.205091 -351.141111 -351.131869 -351.130925 -351.174210  36.622 -2206.535625 -2221.178547 -2234.219439 -2051.564747
80974    gdb_80975               CC1C2CC1(O)C=C2C       2.71361    1.410390    1.149530   1.3057   84.33 -0.2157  0.0223  0.2380  1174.4414  0.181549 -387.067232 -387.058239 -387.057295 -387.100146  35.465 -2023.842654 -2036.864094 -2048.718994 -1881.870626
80975    gdb_80976               CC1C2OC1(C)C=C2C       2.77790    1.431570    1.152480   1.7402   84.15 -0.2215  0.0139  0.2354  1179.2462  0.180784 -387.064393 -387.055329 -387.054384 -387.097397  35.354 -2022.061156 -2035.038042 -2046.892315 -1880.145603
80976    gdb_80977               CC12CC(CC=C1)C2O       2.27851    1.715780    1.580490   1.5629   82.47 -0.2361  0.0106  0.2467  1016.6533  0.184000 -387.096485 -387.088463 -387.087519 -387.128173  33.248 -2042.199175 -2055.829926 -2067.684826 -1899.457820
80977    gdb_80978               CC12CC(OC=N1)C2O       2.38131    1.830160    1.655690   1.5204   70.69 -0.2424  0.0066  0.2489   934.4007  0.148686 -439.084110 -439.076444 -439.075499 -439.115615  30.764 -1749.496347 -1760.683577 -1770.758862 -1626.132470
80978    gdb_80979               CC12OC(CC=C1)C2O       2.29444    1.792760    1.606000   1.8883   75.55 -0.2302  0.0128  0.2431   975.5549  0.159036 -423.015843 -423.007659 -423.006715 -423.047871  32.482 -1855.262361 -1867.013723 -1877.682631 -1725.849298
80979    gdb_80980               CC1C2CC1(C)C=CC2       2.37021    1.746130    1.299320   0.2006   90.03 -0.2278  0.0253  0.2531  1106.2613  0.207149 -351.164302 -351.155894 -351.154950 -351.196294  34.819 -2221.088186 -2236.254451 -2249.295343 -2065.422656
80980    gdb_80981               CC1C2CC1(C)N=CO2       2.45830    1.852100    1.363570   1.8921   78.04 -0.2415  0.0204  0.2619  1020.3353  0.171977 -403.154451 -403.146451 -403.145507 -403.186244  32.225 -1929.969190 -1942.724566 -1953.986470 -1793.671098
80981    gdb_80982               CC1C2CC1(O)C=CC2       2.44999    1.758240    1.319710   1.2658   82.62 -0.2313  0.0192  0.2505  1055.9374  0.183270 -387.091846 -387.083574 -387.082630 -387.123807  33.838 -2039.288161 -2052.762034 -2064.616934 -1896.718116
80982    gdb_80983               CC1C2CC=CC1(C)O2       2.20878    1.783300    1.561930   1.6216   82.29 -0.2301  0.0096  0.2398  1026.3110  0.182703 -387.090438 -387.082111 -387.081167 -387.122510  33.616 -2038.404628 -2051.843988 -2063.698888 -1895.904237
80983    gdb_80984               CC1N2CC1(O)C=CC2       2.45763    1.835590    1.347960   1.8595   79.32 -0.2095  0.0119  0.2214  1022.8854  0.171510 -403.120287 -403.112164 -403.111220 -403.152122  33.068 -1908.530973 -1921.209165 -1932.471069 -1772.259236
80984    gdb_80985               OC1C2CC1(O)C=CC2       2.56475    1.784870    1.343220   2.0414   75.04 -0.2361  0.0155  0.2516   998.7194  0.160020 -423.019554 -423.011605 -423.010661 -423.051309  32.354 -1857.591047 -1869.489873 -1880.158781 -1728.006674
80985    gdb_80986             CC12CC(=O)C(N1)C2O       2.79535    1.514180    1.208740   2.5339   72.17 -0.2314 -0.0208  0.2106  1056.1632  0.148141 -439.080224 -439.072309 -439.071365 -439.112267  31.460 -1747.057847 -1758.088828 -1768.164740 -1624.031570
80986    gdb_80987             CC12CC(=O)C(O1)C2O       2.85121    1.527040    1.218200   2.4766   68.23 -0.2382 -0.0265  0.2117  1036.8312  0.134951 -458.957924 -458.950005 -458.949061 -458.990012  31.076 -1682.584435 -1692.724353 -1702.207269 -1566.323960
80987    gdb_80988             CC12CC(C1O)C(=N)O2       2.74162    1.583330    1.251910   2.4837   73.77 -0.2510  0.0306  0.2815  1042.1177  0.147901 -439.081327 -439.073312 -439.072368 -439.113335  31.769 -1747.749989 -1758.718219 -1768.794131 -1624.701750
80988    gdb_80989             CC12CC(C1O)C(=O)C2       2.75864    1.495010    1.201410   2.3246   75.57 -0.2326 -0.0077  0.2248  1078.2078  0.159181 -423.037394 -423.029193 -423.028249 -423.069597  32.607 -1868.785808 -1880.526501 -1891.195409 -1739.482558
80989    gdb_80990             CC12CC(C1O)C(=O)N2       2.79147    1.531960    1.219960   2.9758   72.21 -0.2392  0.0225  0.2617  1050.6995  0.147916 -439.097850 -439.089701 -439.088757 -439.129909  32.276 -1758.118321 -1769.002464 -1779.078376 -1635.102084
80990    gdb_80991             CC12CC(C1O)C(=O)O2       2.75467    1.582290    1.254170   3.9374   68.41 -0.2588  0.0129  0.2718  1021.8392  0.135782 -458.983005 -458.975139 -458.974195 -459.014945  30.786 -1698.322988 -1708.496164 -1717.979080 -1581.969642
80991    gdb_80992               CC1C2CC1(C)CC2=O       2.62059    1.487370    1.185400   3.2851   82.58 -0.2296 -0.0018  0.2278  1133.3090  0.182712 -387.111680 -387.103188 -387.102244 -387.144162  33.850 -2051.734174 -2065.069996 -2076.924896 -1909.491062
80992    gdb_80993               CC1C2CC1(C)NC2=O       2.66455    1.521370    1.202440   4.0256   79.20 -0.2350  0.0253  0.2603  1106.3240  0.171590 -403.171335 -403.162963 -403.162019 -403.203614  33.372 -1940.564052 -1953.085994 -1964.347899 -1804.570929
80993    gdb_80994               CC1C2CC1(C)OC2=N       2.61976    1.569740    1.232590   3.4061   80.82 -0.2489  0.0363  0.2852  1098.2900  0.171494 -403.155885 -403.147590 -403.146645 -403.188173  32.990 -1930.869038 -1943.439299 -1954.700575 -1794.881563
80994    gdb_80995               CC1C2CC1(C)OC2=O       2.63081    1.569830    1.235050   4.6383   75.31 -0.2569  0.0186  0.2755  1077.6870  0.159402 -423.057638 -423.049499 -423.048555 -423.089847  31.993 -1881.489100 -1893.268699 -1903.937607 -1752.189616
80995    gdb_80996               CC1C2CC1(O)CC2=O       2.70666    1.495290    1.201870   2.4998   75.43 -0.2364 -0.0072  0.2292  1082.3196  0.159082 -423.037564 -423.029293 -423.028349 -423.069902  32.736 -1868.892484 -1880.589252 -1891.258160 -1739.673949
80996    gdb_80997               CC1C2OC1(C)CC2=O       2.75686    1.518800    1.204030   3.2783   75.36 -0.2293 -0.0155  0.2138  1088.1886  0.158197 -423.033136 -423.024781 -423.023837 -423.065589  32.646 -1866.113875 -1877.757932 -1888.426840 -1736.967502
80997    gdb_80998               CN1C2CC1(C)CC2=O       2.74902    1.518240    1.233250   3.6335   79.33 -0.2146 -0.0062  0.2084  1090.5033  0.170522 -403.137892 -403.129511 -403.128566 -403.170241  33.269 -1919.578269 -1932.094563 -1943.355840 -1783.629072
80998    gdb_80999               OC1C2CC1(O)CC2=O       2.84508    1.510960    1.220890   3.0614   68.09 -0.2401 -0.0131  0.2270  1025.6148  0.135769 -458.964578 -458.956744 -458.955800 -458.996458  31.262 -1686.759880 -1696.953136 -1706.436052 -1570.368883
80999    gdb_81000              CC12CC(C1O)C(O)C2       2.49340    1.505880    1.246350   1.2700   77.99 -0.2486  0.0752  0.3239  1107.1900  0.182841 -424.215543 -424.206818 -424.205874 -424.248055  34.974 -1980.233289 -1993.422273 -2005.277173 -1837.752978
81000    gdb_81001              CC12CC(O)C(O1)C2O       2.81015    1.482090    1.215360   1.2558   70.37 -0.2497  0.0718  0.3215  1073.1739  0.159182 -460.144580 -460.136367 -460.135423 -460.176789  32.948 -1799.370135 -1811.102671 -1821.771579 -1669.814627
81001    gdb_81002                CC1C2CC1(C)CC2C       2.36653    1.457270    1.197080   0.0676   92.41 -0.2730  0.0872  0.3602  1225.4351  0.229731 -352.363746 -352.354460 -352.353516 -352.396754  37.477 -2345.898471 -2362.290888 -2376.517773 -2177.499528
81002    gdb_81003                CC1C2CC1(C)CC2O       2.37774    1.498550    1.225780   1.2688   85.22 -0.2545  0.0824  0.3370  1162.6703  0.206196 -388.289534 -388.280507 -388.279563 -388.322341  36.255 -2162.996540 -2177.773750 -2190.814642 -2007.586406
81003    gdb_81004                CC1C2CC1(C)OC2C       2.35109    1.542630    1.254500   1.3978   85.67 -0.2292  0.0907  0.3199  1164.3369  0.205426 -388.288013 -388.278919 -388.277975 -388.320912  36.227 -2162.042099 -2176.777265 -2189.818157 -2006.689696
81004    gdb_81005                CC1C2CC1(O)CC2C       2.42644    1.467720    1.215150   1.2686   85.07 -0.2492  0.0769  0.3262  1173.3042  0.206227 -388.290359 -388.281303 -388.280359 -388.323217  36.317 -2163.514235 -2178.273247 -2191.314139 -2008.136104
81005    gdb_81006                CC1C2CC1(O)CC2O       2.43755    1.509890    1.244080   2.3012   77.98 -0.2465  0.0739  0.3204  1111.0884  0.182669 -424.215898 -424.207099 -424.206154 -424.248559  35.098 -1980.456055 -1993.598603 -2005.452876 -1838.069242
81006    gdb_81007                CC1C2OC1(C)CC2C       2.50306    1.486160    1.205300   1.5471   85.00 -0.2381  0.0904  0.3285  1180.8655  0.205498 -388.290945 -388.281839 -388.280895 -388.323861  36.193 -2163.881955 -2178.609592 -2191.650484 -2008.540220
81007    gdb_81008                CC1C2OC1(C)CC2O       2.51105    1.531090    1.234770   1.7742   77.83 -0.2409  0.0725  0.3134  1117.8266  0.181947 -424.215455 -424.206591 -424.205647 -424.248193  34.991 -1980.178068 -1993.279828 -2005.134728 -1837.839574
81008    gdb_81009                CC1CC2(C)CC1C2O       2.43271    1.465510    1.213770   1.4909   84.92 -0.2417  0.0707  0.3123  1173.4769  0.206076 -388.288376 -388.279244 -388.278299 -388.321315  36.428 -2162.269885 -2176.981206 -2190.021470 -2006.942582
81009    gdb_81010                CC1CC2(C)OC1C2O       2.58973    1.494700    1.222630   1.4880   77.59 -0.2502  0.0822  0.3324  1128.1199  0.182360 -424.217002 -424.208310 -424.207365 -424.249626  34.584 -1981.148824 -1994.358516 -2006.212789 -1838.738794
81010    gdb_81011                CC1CC2(O)CC1C2O       2.55487    1.476720    1.232720   2.1948   77.47 -0.2515  0.0636  0.3152  1116.8361  0.183091 -424.216710 -424.208131 -424.207186 -424.249087  34.714 -1980.965592 -1994.246192 -2006.100465 -1838.400567
81011    gdb_81012                CC1OC2(C)CC1C2O       2.46184    1.551280    1.271790   2.0649   78.50 -0.2325  0.0733  0.3059  1109.4788  0.181805 -424.212921 -424.204083 -424.203138 -424.245571  35.055 -1978.587960 -1991.706036 -2003.560308 -1836.194245
81012    gdb_81013                OC1C2CC1(O)CC2O       2.56164    1.522500    1.269410   1.3338   70.41 -0.2501  0.0661  0.3162  1053.1987  0.159472 -460.143816 -460.135463 -460.134519 -460.176023  33.598 -1798.890718 -1810.535402 -1821.204310 -1669.333955
81013    gdb_81014               CC12CC(C=CC1)C2O       2.26644    1.731160    1.590650   1.5399   82.18 -0.2368  0.0109  0.2477  1010.5649  0.183984 -387.096755 -387.088743 -387.087798 -387.128433  33.234 -2042.368603 -2056.005628 -2067.859901 -1899.620973
81014    gdb_81015               CC12CC(N=CO1)C2O       2.36314    1.859090    1.675130   1.7804   70.68 -0.2418  0.0078  0.2495   929.0122  0.148713 -439.086138 -439.078476 -439.077532 -439.117632  30.748 -1750.768935 -1761.958676 -1772.034588 -1627.398156
81015    gdb_81016               CC12CC=CC(O1)C2O       2.56141    1.810390    1.352280   1.1527   75.13 -0.2359  0.0037  0.2396  1002.5380  0.159556 -423.016215 -423.008317 -423.007372 -423.047947  32.049 -1855.495795 -1867.426623 -1878.094904 -1725.896989
81016    gdb_81017               CC1C2CC1(C)CC=C2       2.37809    1.750350    1.307410   0.2359   89.67 -0.2278  0.0256  0.2535  1099.6204  0.207057 -351.164300 -351.155887 -351.154943 -351.196292  34.849 -2221.086931 -2236.250058 -2249.290950 -2065.421401
81017    gdb_81018               CC1C2CC1(C)OC=N2       2.44618    1.878110    1.375250   2.2696   77.91 -0.2404  0.0215  0.2620  1014.9831  0.171989 -403.156210 -403.148214 -403.147270 -403.187986  32.223 -1931.072979 -1943.830864 -1955.092768 -1794.764219
81018    gdb_81019               CC1C2CC1(O)CC=C2       2.46133    1.767430    1.329620   1.1466   82.61 -0.2326  0.0205  0.2531  1048.5153  0.183523 -387.093214 -387.085019 -387.084075 -387.125077  33.682 -2040.146593 -2053.668785 -2065.523685 -1897.515052
81019    gdb_81020               CC1C2OC1(C)CC=C2       2.49865    1.787590    1.336500   1.6333   82.32 -0.2305  0.0108  0.2413  1053.2295  0.182848 -387.090149 -387.081928 -387.080984 -387.122070  33.496 -2038.223278 -2051.729154 -2063.584054 -1895.628133
81020    gdb_81021               OC1C2CC1(O)CC=C2       2.56688    1.802910    1.355260   2.3490   75.26 -0.2336  0.0185  0.2521   990.8513  0.160365 -423.022284 -423.014521 -423.013577 -423.053734  32.143 -1859.304147 -1871.319689 -1881.988597 -1729.528383
81021    gdb_81022                CC12CC(CCC1)C2O       2.13025    1.683310    1.474340   1.5828   83.95 -0.2461  0.0641  0.3103  1079.8292  0.207897 -388.299986 -388.291433 -388.290489 -388.332255  34.980 -2169.555264 -2184.629913 -2197.670805 -2013.807530
81022    gdb_81023                CC12CC(CCO1)C2O       2.20822    1.718020    1.603210   2.4905   77.86 -0.2289  0.0640  0.2929  1016.8548  0.183309 -424.217560 -424.209053 -424.208108 -424.249902  33.816 -1981.498974 -1994.824756 -2006.679028 -1838.911987
81023    gdb_81024                CC12CC(COC1)C2O       2.19819    1.749490    1.526480   2.3753   77.67 -0.2383  0.0680  0.3063  1022.2421  0.183618 -424.218086 -424.209691 -424.208747 -424.250327  33.472 -1981.829044 -1995.225106 -2007.080006 -1839.178678
81024    gdb_81025                CC12CC(OCC1)C2O       2.25731    1.726990    1.527120   1.8622   77.07 -0.2396  0.0805  0.3201  1019.6706  0.184202 -424.220643 -424.212606 -424.211662 -424.252442  33.014 -1983.433585 -1997.054295 -2008.909195 -1840.505860
81025    gdb_81026                CC12CC(OCO1)C2O       2.27246    1.830340    1.592690   2.1598   70.16 -0.2384  0.0799  0.3183   964.9010  0.159596 -460.144582 -460.136462 -460.135518 -460.176733  32.059 -1799.371390 -1811.162284 -1821.831192 -1669.779486
81026    gdb_81027                CC12CCCC(O1)C2O       2.41413    1.713380    1.317620   1.1694   77.11 -0.2438  0.0817  0.3255  1063.8311  0.183667 -424.227761 -424.219437 -424.218493 -424.259968  33.531 -1987.900194 -2001.340809 -2013.195709 -1845.228493
81027    gdb_81028                CC12COCC(N1)C2O       2.43329    1.742010    1.335770   1.6446   74.12 -0.2317  0.0743  0.3061  1031.3297  0.172394 -440.260156 -440.252015 -440.251071 -440.292252  32.485 -1859.624177 -1872.290446 -1883.552350 -1723.260196
81028    gdb_81029                CC12COCC(O1)C2O       2.48364    1.754060    1.353510   0.4875   70.44 -0.2418  0.0763  0.3181  1009.8816  0.159525 -460.143035 -460.134941 -460.133997 -460.175140  31.935 -1798.400633 -1810.207843 -1820.876751 -1668.779864
81029    gdb_81030                CC1C2CC1(C)CCC2       2.30242    1.658230    1.238690   0.0735   91.54 -0.2659  0.0806  0.3466  1169.0801  0.231083 -352.370980 -352.362159 -352.361214 -352.403456  36.277 -2350.437871 -2367.122080 -2381.348337 -2181.705093
81030    gdb_81031                CC1C2CC1(C)CCO2       2.36606    1.696790    1.263550   1.4371   84.59 -0.2311  0.0799  0.3110  1117.6024  0.206895 -388.288157 -388.279539 -388.278595 -388.320502  34.924 -2162.132460 -2177.166321 -2190.207213 -2006.432417
81031    gdb_81032                CC1C2CC1(C)COC2       2.38162    1.692520    1.263330   1.4348   84.81 -0.2438  0.0840  0.3278  1115.2721  0.206956 -388.289418 -388.280794 -388.279849 -388.321830  34.704 -2162.923749 -2177.953845 -2190.994109 -2007.265749
81032    gdb_81033                CC1C2CC1(C)OCC2       2.33477    1.747460    1.283260   1.2369   84.86 -0.2302  0.0835  0.3137  1110.9062  0.206844 -388.291519 -388.282925 -388.281980 -388.323815  34.966 -2164.242145 -2179.291066 -2192.331331 -2008.511354
81033    gdb_81034                CC1C2CC1(C)OCO2       2.40323    1.791380    1.311350   1.6321   77.58 -0.2399  0.0829  0.3228  1059.4360  0.182882 -424.213148 -424.204820 -424.203876 -424.245257  33.476 -1978.730405 -1992.168510 -2004.023410 -1835.997208
81034    gdb_81035                CC1C2CC1(O)CCC2       2.38278    1.672080    1.257600   1.3848   84.39 -0.2487  0.0734  0.3221  1117.4251  0.207468 -388.300207 -388.291564 -388.290620 -388.332598  35.184 -2169.693944 -2184.712117 -2197.753009 -2014.022766
81035    gdb_81036                CC1C2CC1(O)CCO2       2.45148    1.710350    1.283550   1.6612   77.53 -0.2366  0.0701  0.3067  1065.9745  0.183366 -424.216483 -424.208090 -424.207146 -424.248695  33.753 -1980.823147 -1994.220464 -2006.075364 -1838.154584
81036    gdb_81037                CC1C2CC1(O)COC2       2.46777    1.703260    1.282300   0.7254   77.65 -0.2448  0.0703  0.3152  1064.7684  0.183373 -424.217021 -424.208620 -424.207676 -424.249275  33.577 -1981.160747 -1994.553044 -2006.407944 -1838.518539
81037    gdb_81038                CC1C2CCCC1(C)O2       2.10145    1.739640    1.477200   1.6276   83.94 -0.2325  0.0785  0.3111  1083.7798  0.207025 -388.299822 -388.291092 -388.290148 -388.332502  34.927 -2169.452353 -2184.415932 -2197.456824 -2013.962525
81038    gdb_81039                CC1C2COCC1(C)O2       2.20241    1.743220    1.559900   1.4473   77.48 -0.2314  0.0824  0.3139  1025.4288  0.182728 -424.218164 -424.209635 -424.208691 -424.250599  33.478 -1981.877990 -1995.189966 -2007.044866 -1839.349361
81039    gdb_81040                CC1N2CC1(C)OCC2       2.33613    1.820010    1.308350   0.2146   81.44 -0.2070  0.0793  0.2863  1079.2804  0.195023 -404.320149 -404.311609 -404.310665 -404.352492  34.254 -2033.603557 -2047.797183 -2060.245079 -1884.279633
81040    gdb_81041                OC1C2CC1(O)CCC2       2.48490    1.701120    1.278430   2.5189   76.93 -0.2459  0.0681  0.3140  1059.3460  0.184329 -424.228569 -424.220399 -424.219455 -424.260479  33.616 -1988.407221 -2001.944473 -2013.799373 -1845.549150
81041    gdb_81042                OC1C2CC1(O)CCO2       2.55751    1.740250    1.306930   1.3349   70.04 -0.2363  0.0603  0.2965  1007.9500  0.160120 -460.144377 -460.136412 -460.135468 -460.176153  32.267 -1799.242751 -1811.130909 -1821.799817 -1669.415531
81042    gdb_81043                OC1C2CC1(O)COC2       2.57779    1.731050    1.303820   3.0668   70.29 -0.2517  0.0600  0.3117  1007.1780  0.160126 -460.144639 -460.136660 -460.135716 -460.176474  32.089 -1799.407158 -1811.286531 -1821.955439 -1669.616961
81043    gdb_81044             CC(=O)C12CC(C1)C2O       2.56175    1.533010    1.143670   3.0228   76.16 -0.2471 -0.0269  0.2201  1115.7863  0.158289 -422.996324 -422.987623 -422.986679 -423.030298  32.801 -1843.014013 -1854.440952 -1865.109860 -1714.822082
81044    gdb_81045             CC(=O)C12CC(N1)C2O       2.51772    1.515580    1.202180   2.3702   73.28 -0.2416 -0.0251  0.2166  1081.2116  0.146989 -439.033812 -439.025414 -439.024470 -439.067117  31.901 -1717.933899 -1728.661793 -1738.737705 -1595.699539
81045    gdb_81046             CC(=O)C12CC(O1)C2O       2.53980    1.495150    1.244850   1.9293   69.52 -0.2487 -0.0306  0.2180  1059.5559  0.133605 -458.910574 -458.902132 -458.901187 -458.944176  31.663 -1652.871884 -1662.683614 -1672.165903 -1537.561457
81046    gdb_81047             CC1C2CC1(C2)C(C)=O       2.38404    1.441500    1.167810   2.8517   83.66 -0.2345 -0.0142  0.2203  1171.6240  0.181433 -387.065089 -387.055915 -387.054971 -387.099533  34.495 -2022.497903 -2035.405763 -2047.260663 -1881.485963
81047    gdb_81048             CC1C2CC1(C2)C(N)=O       2.47009    1.437420    1.185970   3.3197   79.86 -0.2371  0.0262  0.2633  1141.4615  0.171059 -403.137527 -403.128332 -403.127388 -403.172612  34.218 -1919.349228 -1931.354730 -1942.616634 -1785.116895
81048    gdb_81049     CC1C2CC1([NH2+]2)C([O-])=O       2.50682    1.536700    1.166980  10.1068   73.69 -0.1926  0.0256  0.2182  1091.3217  0.148042 -439.020617 -439.012113 -439.011169 -439.054575  31.461 -1709.653918 -1720.315296 -1730.391208 -1587.829321
81049    gdb_81050             CC1C2CC1(O2)C(C)=O       2.43869    1.473080    1.163850   4.4988   76.49 -0.2426 -0.0228  0.2197  1136.6866  0.156464 -422.975027 -422.965893 -422.964949 -423.009605  33.593 -1829.649954 -1840.805182 -1851.474090 -1701.837038
81050    gdb_81051             CC1C2CC1(O2)C(N)=O       2.55251    1.506840    1.164350   1.9972   72.63 -0.2465  0.0209  0.2674  1102.6297  0.146585 -439.053551 -439.044673 -439.043729 -439.087677  33.084 -1730.320299 -1740.746989 -1750.822901 -1608.601124
81051    gdb_81052             CC1N2CC1(C2)C(C)=O       2.48109    1.423890    1.143450   2.4598   79.58 -0.2197 -0.0234  0.1963  1161.2579  0.169766 -403.088453 -403.079319 -403.078375 -403.123222  33.754 -1888.554851 -1900.598632 -1911.860536 -1754.124226
81052    gdb_81053             CC1N2CC1(C2)C(N)=O       2.56941    1.428420    1.158880   3.1581   75.93 -0.2211  0.0172  0.2383  1130.0737  0.159344 -419.161128 -419.151982 -419.151038 -419.196460  33.515 -1785.554897 -1796.701967 -1807.370875 -1657.854933
81053    gdb_81054      CC1[NH+]2CC1(C2)C([O-])=O       2.54277    1.560940    1.146650  12.2227   73.93 -0.1797 -0.0049  0.1748  1089.1389  0.147769 -438.995664 -438.987302 -438.986358 -439.029841  31.067 -1693.995686 -1704.746170 -1714.822082 -1572.308513
81054    gdb_81055             CN1C2CC1(C2)C(C)=O       2.47535    1.407910    1.281840   1.9908   80.44 -0.2257 -0.0239  0.2018  1123.2105  0.168947 -403.089893 -403.080665 -403.079721 -403.124796  34.051 -1889.458464 -1901.443259 -1912.705163 -1755.111925
81055    gdb_81056             CN1C2CC1(C2)C(N)=O       2.54971    1.496690    1.250420   2.7001   76.78 -0.2281  0.0199  0.2480  1084.9658  0.159400 -419.163916 -419.155241 -419.154297 -419.197231  33.289 -1787.304392 -1798.747018 -1809.415926 -1658.338742
81056    gdb_81057      C[NH+]1C2CC1(C2)C([O-])=O       2.51700    1.603190    1.223530  10.1356   73.57 -0.1939  0.0352  0.2292  1056.4650  0.148332 -439.017318 -439.009069 -439.008125 -439.050591  31.018 -1707.583766 -1718.405159 -1728.481071 -1585.329325
81057    gdb_81058             NC(=O)C12CC(C1)C2O       2.59445    1.578790    1.171010   4.3847   72.67 -0.2513  0.0146  0.2659  1070.5357  0.148259 -439.069352 -439.060932 -439.059988 -439.102636  32.286 -1740.235569 -1750.949658 -1761.025570 -1617.988031
81058    gdb_81059             NC(=O)C12CC(N1)C2O       2.59439    1.436690    1.262690   3.2106   69.38 -0.2435  0.0160  0.2596  1054.7071  0.136963 -455.106124 -455.097973 -455.097029 -455.139094  31.430 -1614.706159 -1624.699867 -1634.182783 -1498.638957
81059    gdb_81060             NC(=O)C12CC(O1)C2O       2.61882    1.412100    1.314510   2.9484   65.51 -0.2512  0.0138  0.2650  1033.3944  0.123581 -474.983615 -474.975391 -474.974447 -475.016807  31.234 -1550.101597 -1559.160945 -1568.050865 -1440.911266
81060    gdb_81061     [NH3+]C1C2CC1(C2)C([O-])=O       2.51237    1.607290    1.173110   6.0112   72.30 -0.2458  0.0164  0.2621  1067.4714  0.149607 -439.066232 -439.058363 -439.057419 -439.098721  30.786 -1738.277741 -1749.337587 -1759.413499 -1615.531333
81061    gdb_81062     [NH3+]C1C2CC1(N2)C([O-])=O       2.51978    1.620140    1.181530   6.5874   69.19 -0.2523  0.0078  0.2600  1047.2503  0.137764 -455.097082 -455.089239 -455.088295 -455.129595  30.306 -1609.032222 -1619.219204 -1628.702120 -1492.678249
81062    gdb_81063     [NH3+]C1C2CC1(O2)C([O-])=O       2.53709    1.630620    1.187360   6.7300   65.42 -0.2569  0.0008  0.2577  1030.7887  0.124419 -474.972094 -474.964240 -474.963295 -475.004624  30.065 -1542.872066 -1552.163592 -1561.052884 -1433.266324
81063    gdb_81064              CC1C2CC1(C2)C1CC1       2.64903    1.378930    1.117600   0.2331   89.98 -0.2598  0.0931  0.3529  1216.5302  0.206844 -351.096919 -351.088364 -351.087420 -351.130085  34.220 -2178.804747 -2193.878768 -2206.919660 -2023.875912
81064    gdb_81065              CC1C2CC1(C2)C1CO1       2.61875    1.433270    1.173000   1.6776   82.86 -0.2603  0.0876  0.3479  1148.4705  0.182982 -387.017333 -387.009022 -387.008078 -387.050590  32.434 -1992.530583 -2005.979983 -2017.834883 -1850.773790
81065    gdb_81066              CC1C2CC1(C2)N1CC1       2.67834    1.469990    1.175840   1.0259   86.85 -0.2278  0.0890  0.3167  1156.3712  0.195075 -367.133342 -367.124990 -367.124046 -367.166204  33.302 -2053.056336 -2067.368561 -2079.816457 -1904.314112
81066    gdb_81067              CC1C2CC1(O2)C1CC1       2.75459    1.367650    1.123160   1.9142   82.66 -0.2284  0.0830  0.3113  1184.8361  0.182087 -387.012818 -387.004298 -387.003353 -387.046294  33.307 -1989.697380 -2003.015631 -2014.869903 -1848.078011
81067    gdb_81068              CC1C2CC1(O2)C1CN1       2.60951    1.460040    1.185510   3.1484   78.98 -0.2371  0.0635  0.3006  1126.0679  0.170976 -403.050795 -403.042456 -403.041512 -403.084168  32.275 -1864.924118 -1877.466767 -1888.728671 -1729.617489
81068    gdb_81069              CC1C2CC1(O2)C1CO1       2.75266    1.408080    1.143530   0.7179   75.55 -0.2386  0.0641  0.3026  1132.4950  0.158046 -422.931325 -422.922992 -422.922047 -422.964994  31.570 -1802.226556 -1813.884418 -1824.552699 -1673.843234
81069    gdb_81070              CC1N2CC1(C2)C1CC1       2.76039    1.354010    1.109080   1.9494   86.06 -0.2223  0.0840  0.3063  1203.7664  0.195235 -367.122101 -367.113614 -367.112669 -367.155375  33.448 -2046.002507 -2060.230019 -2072.677287 -1897.518818
81070    gdb_81071              CC1N2CC1(C2)C1CO1       2.71731    1.416680    1.167060   1.9688   78.90 -0.2273  0.0825  0.3098  1131.7226  0.171365 -403.041960 -403.033736 -403.032792 -403.075170  31.663 -1859.380076 -1871.994889 -1883.256793 -1723.971163
81071    gdb_81072              CC1N2CC1(C2)N1CC1       2.78968    1.443440    1.167020   1.8724   83.15 -0.2270  0.0795  0.3065  1143.2893  0.183430 -383.159897 -383.151596 -383.150652 -383.192870  32.536 -1921.115666 -1934.570714 -1946.425614 -1778.820470
81072    gdb_81073              CN1C2CC1(C2)C1CO1       2.83681    1.411640    1.163700   1.4974   79.68 -0.2176  0.0782  0.2959  1128.2523  0.170557 -403.042755 -403.034485 -403.033541 -403.075882  31.968 -1859.878945 -1872.464893 -1883.726797 -1724.417950
81073    gdb_81074              OC1C2CC1(C2)C1CC1       2.66337    1.442880    1.199340   1.4126   82.42 -0.2501  0.0728  0.3229  1132.6526  0.183419 -387.025410 -387.017210 -387.016266 -387.058092  32.965 -1997.598973 -2011.118027 -2022.972927 -1855.481362
81074    gdb_81075              OC1C2CC1(C2)C1CN1       2.75459    1.446940    1.175170   2.5452   79.20 -0.2347  0.0727  0.3074  1115.7677  0.172082 -403.065162 -403.056960 -403.056015 -403.098498  32.031 -1873.939539 -1886.568158 -1897.829434 -1738.609693
81075    gdb_81076              OC1C2CC1(C2)C1CO1       2.71707    1.464320    1.204080   2.6693   75.36 -0.2556  0.0667  0.3223  1088.4093  0.159405 -422.946393 -422.938396 -422.937451 -422.979077  31.242 -1811.681861 -1823.550567 -1834.218847 -1682.680444
81076    gdb_81077              OC1C2CC1(C2)N1CC1       2.75427    1.478500    1.191680   2.2183   79.43 -0.2319  0.0631  0.2951  1105.8145  0.171208 -403.060271 -403.052100 -403.051156 -403.093152  32.269 -1870.870393 -1883.518464 -1894.780368 -1735.255030
81077    gdb_81078              OC1C2CC1(N2)C1CN1       2.78814    1.431140    1.165950   2.4541   76.00 -0.2400  0.0644  0.3044  1105.1908  0.160519 -419.100042 -419.091921 -419.090976 -419.133435  31.345 -1747.222882 -1759.013149 -1769.681429 -1618.306178
81078    gdb_81079              OC1C2CC1(N2)C1CO1       2.78308    1.488940    1.212260   1.3792   71.82 -0.2399  0.0655  0.3054  1061.7112  0.147858 -438.981709 -438.973762 -438.972818 -439.014810  30.432 -1685.238798 -1696.249698 -1706.325610 -1562.876425
81079    gdb_81080              OC1C2CC1(O2)C1CC1       2.83564    1.392540    1.146290   1.5318   75.72 -0.2331  0.0662  0.2993  1126.3193  0.158563 -422.939889 -422.931664 -422.930720 -422.972998  32.047 -1807.600543 -1819.326176 -1829.995084 -1678.865817
81080    gdb_81081              OC1C2CC1(O2)C1CN1       2.84164    1.417260    1.162510   2.2534   72.15 -0.2423  0.0547  0.2970  1094.0791  0.147435 -438.977843 -438.969752 -438.968808 -439.011136  31.012 -1682.812848 -1693.733387 -1703.809299 -1560.570957
81081    gdb_81082              OC1C2CC1(O2)C1CO1       2.80645    1.457220    1.188450   1.2876   68.12 -0.2415  0.0532  0.2946  1063.0427  0.134498 -458.858590 -458.850539 -458.849595 -458.892127  30.254 -1620.251456 -1630.308543 -1639.791459 -1504.900241
81082    gdb_81083              CC1C2CC1(C=O)C2=O       1.94797    1.741610    1.159990   3.7481   75.13 -0.2481 -0.0394  0.2087  1100.7636  0.134488 -421.799880 -421.791434 -421.790490 -421.833253  31.031 -1720.086255 -1729.896103 -1739.379019 -1604.888153
81083    gdb_81084              CC1C2NC1(C=O)C2=O       1.94438    1.830430    1.163320   3.2187   72.39 -0.2543 -0.0456  0.2087  1075.4397  0.122838 -437.835377 -437.827069 -437.826124 -437.868530  30.330 -1593.756771 -1602.764035 -1611.653328 -1484.797991
81084    gdb_81085              CC1C2OC1(C=O)C2=O       2.00085    1.813230    1.171780   4.2393   68.46 -0.2615 -0.0506  0.2109  1057.3000  0.109384 -457.706079 -457.697753 -457.696809 -457.739331  29.988 -1524.892051 -1532.999467 -1541.296391 -1422.732958
81085    gdb_81086              CN1C2CC1(C=O)C2=O       2.28281    1.534800    1.477460   2.8532   72.57 -0.2527 -0.0459  0.2068  1000.0590  0.122152 -437.830031 -437.821694 -437.820750 -437.863059  30.468 -1590.402108 -1599.391174 -1608.281094 -1481.364889
81086    gdb_81087              OC1C2CC1(C=O)C2=O       1.99839    1.749900    1.171840   2.7487   67.86 -0.2540 -0.0439  0.2101  1049.5299  0.110700 -457.723424 -457.715227 -457.714283 -457.756562  29.936 -1535.776194 -1543.964559 -1552.261483 -1433.545566
81087    gdb_81088              OC1C2NC1(C=O)C2=O       2.00646    1.835570    1.178990   2.0220   65.14 -0.2609 -0.0502  0.2107  1021.8102  0.099666 -473.761787 -473.754000 -473.753056 -473.794517  28.571 -1411.245151 -1418.801614 -1426.505542 -1315.135872
81088    gdb_81089              OC1C2OC1(C=O)C2=O       2.09546    1.800130    1.189280   2.7052   61.32 -0.2687 -0.0558  0.2129  1003.7647  0.086193 -493.630200 -493.622379 -493.621435 -493.663025  28.272 -1340.944062 -1347.590638 -1354.701570 -1251.631961
81089    gdb_81090               CC1C2CC1(C=O)C2C       1.91062    1.575450    1.170990   2.9418   84.60 -0.2414 -0.0264  0.2149  1192.1963  0.181512 -387.052559 -387.043363 -387.042419 -387.086525  34.606 -2014.635215 -2027.529270 -2039.384170 -1873.323325
81090    gdb_81091               CC1C2CC1(C=O)C2O       1.94518    1.585000    1.179410   3.3689   77.30 -0.2415 -0.0288  0.2127  1141.8963  0.157794 -422.980176 -422.971250 -422.970306 -423.013853  33.463 -1832.880998 -1844.166747 -1854.835655 -1704.502697
81091    gdb_81092               CC1C2CC1(C=O)N2C       1.90292    1.797000    1.132150   2.2584   81.53 -0.2271 -0.0359  0.1912  1159.4159  0.168939 -403.077625 -403.068467 -403.067523 -403.111553  34.163 -1881.760184 -1893.788904 -1905.050808 -1746.801823
81092    gdb_81093               CC1C2NC1(C=O)C2O       2.06783    1.630080    1.259060   1.1392   73.56 -0.2508 -0.0458  0.2050  1084.0409  0.146360 -439.019107 -439.010369 -439.009425 -439.052616  32.518 -1708.706379 -1719.220920 -1729.296832 -1586.600031
81093    gdb_81094               CC1C2OC1(C=O)C2C       2.00349    1.609710    1.181700   4.2740   77.46 -0.2484 -0.0360  0.2124  1148.1530  0.156472 -422.966091 -422.957028 -422.956084 -422.999858  33.620 -1824.042534 -1835.242314 -1845.911222 -1695.720708
81094    gdb_81095               CC1C2OC1(C=O)C2O       2.04617    1.631760    1.211220   4.2893   70.21 -0.2496 -0.0359  0.2137  1088.9182  0.132894 -458.893274 -458.884442 -458.883498 -458.926847  32.383 -1642.015978 -1651.582980 -1661.065896 -1526.687354
81095    gdb_81096               CC1N2CC1(C=O)C2C       1.98954    1.558710    1.165990   2.0633   80.72 -0.2224 -0.0354  0.1870  1172.9993  0.169462 -403.077445 -403.068217 -403.067273 -403.111672  34.087 -1881.647232 -1893.632027 -1904.893931 -1746.876497
81096    gdb_81097               CN1C2CC1(C=O)C2O       2.14061    1.523150    1.449900   1.1645   73.86 -0.2157 -0.0429  0.1728  1045.1565  0.145442 -439.001798 -438.992891 -438.991947 -439.035662  32.880 -1697.844826 -1708.253318 -1718.329230 -1575.961243
81097    gdb_81098               OC1C2CC1(C=O)C2O       2.03614    1.596580    1.217510   3.8149   70.01 -0.2424 -0.0289  0.2135  1079.2947  0.134342 -458.908012 -458.899429 -458.898485 -458.941294  32.167 -1651.264206 -1660.987458 -1670.470374 -1535.752976
81098    gdb_81099               OC1C2NC1(C=O)C2O       2.15279    1.639270    1.266690   2.3436   66.65 -0.2559 -0.0491  0.2068  1031.2220  0.123435 -474.949101 -474.940950 -474.940006 -474.982004  30.632 -1528.443752 -1537.548907 -1546.438827 -1419.072070
81099    gdb_81100               OC1C2OC1(C=O)C2O       2.13906    1.638320    1.228510   4.3173   63.19 -0.2533 -0.0406  0.2127  1034.4338  0.109981 -494.821433 -494.813184 -494.812240 -494.854454  30.490 -1460.601871 -1468.756978 -1477.053902 -1358.041800
81100    gdb_81101              CC1C2CC1(C=O)C=C2       2.46723    1.667420    1.264760   2.6788   80.51 -0.2370 -0.0258  0.2111  1053.7965  0.158885 -385.865833 -385.857694 -385.856749 -385.898559  31.709 -1897.805589 -1909.585816 -1920.254096 -1769.086550
81101    gdb_81102              CC1C2NC1(C=O)C=C2       2.41473    1.714970    1.249550   2.4848   76.65 -0.2291 -0.0357  0.1935  1043.5266  0.147593 -401.906453 -401.898482 -401.897538 -401.938928  30.937 -1774.690833 -1785.687301 -1795.763213 -1652.191664
81102    gdb_81103              CC1C2OC1(C=O)C=C2       2.53194    1.742100    1.301380   4.0420   73.14 -0.2484 -0.0356  0.2128  1005.1002  0.134258 -421.781665 -421.773738 -421.772794 -421.814084  30.446 -1708.656179 -1718.791704 -1728.274620 -1592.859433
81103    gdb_81104              CN1C2CC1(C=O)C=C2       2.55527    1.695830    1.299550   2.0936   76.96 -0.2219 -0.0361  0.1858  1019.9982  0.146458 -401.887703 -401.879625 -401.878681 -401.920462  31.170 -1762.925040 -1773.854364 -1783.930276 -1640.604083
81104    gdb_81105              OC1C2CC1(C=O)C=C2       2.46977    1.664200    1.234730   3.2903   73.79 -0.2422 -0.0306  0.2116  1027.3550  0.135405 -421.793732 -421.785924 -421.784980 -421.826125  30.397 -1716.228330 -1726.438529 -1735.921445 -1600.415269
81105    gdb_81106              OC1C2NC1(C=O)C=C2       2.51392    1.715030    1.267110   3.0086   70.28 -0.2411 -0.0393  0.2018   993.5006  0.124711 -437.839134 -437.831715 -437.830771 -437.871099  29.024 -1596.114322 -1605.679442 -1614.569362 -1486.410061
81106    gdb_81107              OC1C2OC1(C=O)C=C2       2.69147    1.756570    1.338510   3.6070   66.76 -0.2575 -0.0429  0.2145   946.9659  0.111311 -457.713575 -457.706184 -457.705239 -457.745591  28.590 -1529.595858 -1538.289995 -1546.586292 -1426.661164
81107    gdb_81108              CC1C2CC1(C=C2)C#C       2.50805    1.674550    1.238340   0.7295   86.65 -0.2290  0.0111  0.2401  1068.9517  0.158878 -348.690579 -348.682479 -348.681535 -348.722675  32.913 -1924.507980 -1936.313306 -1946.982214 -1795.649634
81108    gdb_81109              CC1C2CC1(C=C2)C#N       2.49943    1.692600    1.246670   4.2378   80.92 -0.2483 -0.0064  0.2420  1042.8951  0.148737 -364.798492 -364.790762 -364.789818 -364.830414  30.752 -1843.620187 -1854.768512 -1864.844424 -1721.030029
81109    gdb_81110              CC1C2NC1(C=C2)C#N       2.53610    1.729150    1.262070   4.5176   77.15 -0.2412 -0.0184  0.2228  1017.8136  0.137263 -380.835939 -380.828335 -380.827390 -380.867754  30.035 -1718.514345 -1728.852556 -1738.334844 -1602.234417
81110    gdb_81111              CC1C2OC1(C=C2)C#C       2.58456    1.743570    1.270330   1.8611   78.87 -0.2411 -0.0052  0.2359  1019.6475  0.134377 -384.607336 -384.599446 -384.598502 -384.639267  31.575 -1735.939015 -1746.098386 -1755.581302 -1620.092069
81111    gdb_81112              CC1C2OC1(C=C2)C#N       2.57689    1.762310    1.278300   4.6149   73.30 -0.2615 -0.0244  0.2371   994.6775  0.124039 -400.711566 -400.704024 -400.703080 -400.743330  29.535 -1652.740107 -1662.228670 -1671.118590 -1543.165740
81112    gdb_81113              CN1C2CC1(C=C2)C#C       2.66365    1.705760    1.285780   1.0731   83.32 -0.2112  0.0051  0.2163  1026.2067  0.146609 -364.713332 -364.705372 -364.704428 -364.745222  32.262 -1790.181521 -1801.185518 -1811.261430 -1667.571282
81113    gdb_81114              CN1C2CC1(C=C2)C#N       2.65842    1.723860    1.295620   4.0796   77.62 -0.2310 -0.0131  0.2179  1000.1917  0.136372 -380.819070 -380.811464 -380.810519 -380.850797  30.178 -1707.928896 -1718.265852 -1727.748140 -1591.593747
81114    gdb_81115              NC1C2NC1(C=C2)C#N       2.57719    1.728980    1.271070   3.6101   75.23 -0.2385 -0.0155  0.2230   991.9777  0.126625 -396.887183 -396.879826 -396.878881 -396.918714  29.532 -1602.066245 -1611.670270 -1620.559563 -1491.985479
81115    gdb_81116              NC1C2OC1(C=C2)C#N       2.61462    1.763480    1.287580   3.7472   71.27 -0.2517 -0.0225  0.2292   969.2372  0.113401 -416.761676 -416.754360 -416.753415 -416.793198  29.038 -1535.580411 -1544.321612 -1552.617908 -1432.231562
81116    gdb_81117              OC1C2CC1(C=C2)C#C       2.61432    1.687540    1.261770   1.8923   79.93 -0.2321  0.0097  0.2418  1018.0323  0.135160 -384.617554 -384.609629 -384.608685 -384.649525  31.782 -1742.350902 -1752.488310 -1761.971226 -1626.529056
81117    gdb_81118              OC1C2CC1(C=C2)C#N       2.60979    1.706230    1.270390   3.5613   74.20 -0.2512 -0.0093  0.2419   990.5176  0.125257 -400.727613 -400.720206 -400.719261 -400.759235  29.412 -1662.809744 -1672.383021 -1681.272314 -1553.146271
81118    gdb_81119              OC1C2NC1(C=C2)C#C       2.63778    1.717580    1.274750   1.8714   76.34 -0.2342 -0.0038  0.2304   993.8177  0.124553 -400.662235 -400.654819 -400.653875 -400.693749  30.262 -1621.784460 -1631.352090 -1640.242010 -1512.053217
81119    gdb_81120              OC1C2NC1(C=C2)C#N       2.62811    1.734820    1.282750   4.7662   70.78 -0.2540 -0.0222  0.2318   968.8102  0.114279 -416.767642 -416.760588 -416.759644 -416.798976  28.163 -1539.324130 -1548.229738 -1556.526662 -1435.857309
81120    gdb_81121              OC1C2OC1(C=C2)C#C       2.67463    1.750700    1.291500   1.2871   72.43 -0.2547 -0.0105  0.2442   970.9793  0.111392 -420.537809 -420.530428 -420.529484 -420.569321  29.772 -1555.976964 -1564.678004 -1572.974928 -1452.982029
81121    gdb_81122              OC1C2OC1(C=C2)C#N       2.64732    1.766560    1.295970   4.8145   66.99 -0.2661 -0.0253  0.2408   950.2053  0.100390 -436.635084 -436.627775 -436.626831 -436.666695  28.298 -1468.413731 -1476.270771 -1483.974699 -1371.858293
81122    gdb_81123               CC1C2CC1(CC#C)C2       3.19667    1.117910    0.985960   0.7150   88.73 -0.2559  0.0571  0.3130  1293.0910  0.181671 -349.876930 -349.867962 -349.867018 -349.910683  34.877 -2041.102289 -2054.140044 -2065.994944 -1899.912764
81123    gdb_81124               CC1C2CC1(CC#C)O2       2.64631    1.346410    1.078830   1.5702   80.37 -0.2368  0.0461  0.2829  1175.6115  0.156946 -385.791842 -385.782967 -385.782023 -385.825614  33.919 -1851.375571 -1862.693951 -1873.362859 -1723.312906
81124    gdb_81125               CC1C2CC1(CC#N)C2       3.20480    1.120360    0.987520   4.0900   83.73 -0.2981  0.0370  0.3350  1265.2184  0.171520 -365.985870 -365.977289 -365.976345 -366.019459  32.732 -1960.858948 -1973.250369 -1984.512273 -1825.943886
81125    gdb_81126               CC1C2CC1(CC#N)N2       3.28039    1.116010    0.994640   5.3381   80.36 -0.2472  0.0346  0.2818  1247.7507  0.159858 -382.019307 -382.010778 -382.009834 -382.052907  32.156 -1833.236796 -1844.771666 -1855.440574 -1704.706010
81126    gdb_81127               CC1C2CC1(CC#N)O2       2.66028    1.352610    1.081930   2.4332   75.61 -0.2510  0.0252  0.2762  1149.0800  0.146695 -401.899414 -401.890907 -401.889962 -401.933090  31.821 -1770.273798 -1780.933920 -1791.009205 -1648.528266
81127    gdb_81128               CC1N2CC1(CC#C)C2       3.34259    1.105420    0.980760   1.5340   85.04 -0.2248  0.0506  0.2754  1278.8163  0.170061 -365.902065 -365.893182 -365.892238 -365.935865  34.107 -1908.270557 -1920.472469 -1931.734373 -1773.487899
81128    gdb_81129               CC1N2CC1(CC#N)C2       3.35053    1.106160    0.980960   3.6936   80.23 -0.2403  0.0301  0.2704  1252.1737  0.159843 -382.010264 -382.001758 -382.000814 -382.043903  32.000 -1827.562232 -1839.111535 -1849.780443 -1699.055919
81129    gdb_81130               CN1C2CC1(CC#N)C2       2.84885    1.353720    1.130070   3.4755   80.13 -0.2250  0.0303  0.2553  1133.3744  0.159213 -382.010361 -382.001876 -382.000931 -382.043688  32.256 -1827.623100 -1839.185581 -1849.853861 -1698.921004
81130    gdb_81131               OC1C2CC1(CC#C)C2       3.27538    1.119390    0.993980   1.0364   81.04 -0.2489  0.0550  0.3039  1240.6012  0.158152 -385.804627 -385.795963 -385.795019 -385.838100  33.653 -1859.398273 -1870.849058 -1881.517966 -1731.147984
81131    gdb_81132               OC1C2CC1(CC#C)O2       3.43319    1.132150    1.018540   2.1696   74.23 -0.2401  0.0527  0.2927  1195.5279  0.133331 -421.718150 -421.709535 -421.708591 -421.751623  32.707 -1668.799945 -1678.503744 -1687.986660 -1553.664593
81132    gdb_81133               OC1C2CC1(CC#N)C2       3.27656    1.122400    0.996450   2.9890   76.19 -0.2682  0.0350  0.3032  1212.6135  0.147952 -401.913357 -401.905060 -401.904116 -401.946706  31.530 -1779.023156 -1789.815055 -1799.890967 -1657.072429
81133    gdb_81134               OC1C2CC1(CC#N)N2       3.35156    1.134330    1.011540   5.9334   73.30 -0.2527  0.0356  0.2883  1187.1353  0.136300 -417.948052 -417.939830 -417.938886 -417.981317  30.868 -1652.190409 -1662.140192 -1671.623108 -1536.564346
81134    gdb_81135               OC1C2CC1(CC#N)O2       3.44502    1.135580    1.022090   5.4849   69.34 -0.2549  0.0314  0.2863  1166.9041  0.123127 -437.825788 -437.817562 -437.816618 -437.859085  30.571 -1587.739587 -1596.798307 -1605.688227 -1478.871168
81135    gdb_81136               CC1C2CC1(CC2)C#C       2.44506    1.602850    1.201370   0.7288   88.90 -0.2505  0.0485  0.2990  1122.4906  0.183494 -349.921226 -349.912854 -349.911910 -349.953591  33.948 -2068.898428 -2082.310178 -2094.165078 -1926.837921
81136    gdb_81137               CC1C2CC1(CC2)C#N       2.43865    1.618860    1.209330   4.2656   83.17 -0.2942  0.0289  0.3231  1095.9869  0.173351 -366.029614 -366.021595 -366.020651 -366.061833  31.812 -1988.308702 -2001.052782 -2012.314686 -1852.533952
81137    gdb_81138               CC1C2CC1(CO2)C#C       2.47734    1.626120    1.211480   1.3562   81.56 -0.2405  0.0395  0.2800  1079.9413  0.159132 -385.836316 -385.828116 -385.827171 -385.868666  32.604 -1879.283406 -1891.025354 -1901.693635 -1750.328424
81138    gdb_81139               CC1C2CC1(CO2)C#N       2.47125    1.641930    1.219300   3.0478   76.05 -0.2584  0.0187  0.2771  1053.8291  0.148951 -401.943009 -401.935172 -401.934228 -401.975184  30.478 -1797.630052 -1808.710606 -1818.786518 -1674.942630
81139    gdb_81140               CC1C2CC1(NC2)C#N       2.44106    1.661060    1.227180   4.5273   79.73 -0.2412  0.0216  0.2628  1069.2073  0.161729 -382.062368 -382.054459 -382.053515 -382.094509  31.243 -1860.257961 -1872.181887 -1882.850795 -1730.811639
81140    gdb_81141               CC1C2CC1(OC2)C#C       2.44642    1.676680    1.231900   1.9581   81.87 -0.2351  0.0327  0.2678  1074.0841  0.158947 -385.834366 -385.826213 -385.825268 -385.866622  32.575 -1878.059763 -1889.831205 -1900.499485 -1749.045796
81141    gdb_81142               CC1C2CC1(OC2)C#N       2.44058    1.693360    1.239820   5.0119   76.26 -0.2593  0.0121  0.2714  1048.4229  0.148692 -401.939793 -401.931987 -401.931042 -401.971886  30.530 -1795.611983 -1806.711990 -1816.787275 -1672.873106
81142    gdb_81143               CC1C2CCC1(N2)C#N       2.56749    1.506760    1.288090   4.3358   79.72 -0.2511  0.0132  0.2644  1067.9099  0.161784 -382.065299 -382.057391 -382.056447 -382.097462  31.154 -1862.097189 -1874.021743 -1884.690651 -1732.664673
81143    gdb_81144               CC1C2CCC1(O2)C#C       2.60232    1.508470    1.287680   1.9291   81.42 -0.2462  0.0226  0.2688  1076.5057  0.158986 -385.841805 -385.833589 -385.832645 -385.874149  32.681 -1882.727803 -1894.459711 -1905.128619 -1753.769056
81144    gdb_81145               CC1C2CCC1(O2)C#N       2.60008    1.519900    1.295980   4.7734   75.78 -0.2700  0.0008  0.2708  1050.3699  0.148698 -401.946751 -401.938887 -401.937942 -401.978915  30.633 -1799.978191 -1811.041802 -1821.117087 -1677.283866
81145    gdb_81146               CC1N2CC1(CC2)C#N       2.51286    1.629440    1.217670   3.0509   79.66 -0.2476  0.0197  0.2673  1070.7012  0.161710 -382.057491 -382.049609 -382.048665 -382.089651  30.985 -1857.197599 -1869.138468 -1879.807376 -1727.763200
81146    gdb_81147               CN1C2CC1(CC2)C#N       2.59389    1.643430    1.258550   4.0628   80.13 -0.2299  0.0129  0.2428  1052.4268  0.161131 -382.054718 -382.046823 -382.045878 -382.086743  31.232 -1855.457517 -1867.390228 -1878.058508 -1725.938404
81147    gdb_81148               NC1C2CC1(CO2)C#N       2.50400    1.645340    1.227810   2.1847   72.88 -0.2457  0.0157  0.2613  1027.8756  0.137989 -417.986870 -417.979150 -417.978206 -418.018886  30.186 -1676.549053 -1686.813845 -1696.296762 -1560.139231
81148    gdb_81149               NC1C2CC1(NC2)C#N       2.47379    1.666070    1.236870   5.6409   76.34 -0.2367  0.0234  0.2601  1043.8408  0.150547 -398.103957 -398.096039 -398.095095 -398.136156  31.089 -1737.751261 -1748.780359 -1758.856271 -1614.718709
81149    gdb_81150               NC1C2CC1(OC2)C#N       2.47459    1.696920    1.249470   6.1016   72.94 -0.2422  0.0131  0.2553  1023.2355  0.137499 -417.981133 -417.973324 -417.972380 -418.013259  30.375 -1672.949034 -1683.157978 -1692.640894 -1556.608238
81150    gdb_81151               NC1C2CCC1(N2)C#N       2.62856    1.500210    1.294500   3.5723   76.65 -0.2439  0.0124  0.2562  1043.0639  0.151065 -398.113273 -398.105549 -398.104605 -398.145180  30.751 -1743.597135 -1754.747970 -1764.823882 -1620.381350
81151    gdb_81152               NC1C2CCC1(O2)C#N       2.66428    1.511710    1.301790   4.2447   72.77 -0.2537  0.0003  0.2539  1025.9406  0.137921 -417.994153 -417.986459 -417.985515 -418.026074  30.265 -1681.119201 -1691.400309 -1700.883225 -1564.649766
81152    gdb_81153               OC1C2CC1(CC2)C#C       2.57931    1.619620    1.227700   0.9761   81.75 -0.2509  0.0381  0.2890  1065.1649  0.160045 -385.848102 -385.840070 -385.839126 -385.880174  32.565 -1886.679227 -1898.526597 -1909.195505 -1757.549798
81153    gdb_81154               OC1C2CC1(CC2)C#N       2.49299    1.626030    1.223650   4.6623   76.02 -0.2667  0.0237  0.2904  1050.1912  0.149483 -401.951933 -401.944069 -401.943125 -401.984071  30.810 -1803.229943 -1814.293554 -1824.369466 -1680.519303
81154    gdb_81155               OC1C2CC1(CO2)C#C       2.60898    1.641770    1.237030   1.8121   74.50 -0.2458  0.0297  0.2754  1023.7387  0.135676 -421.761777 -421.753928 -421.752984 -421.793794  31.230 -1696.176280 -1706.360751 -1715.843667 -1580.127275
81155    gdb_81156               OC1C2CC1(CO2)C#N       2.58253    1.658440    1.241440   1.9298   69.11 -0.2631  0.0106  0.2737  1000.5359  0.125452 -437.867747 -437.860270 -437.859326 -437.899552  29.134 -1614.069237 -1623.597961 -1632.487881 -1504.264575
81156    gdb_81157               OC1C2CC1(NC2)C#N       2.54708    1.678600    1.248670   3.5722   72.67 -0.2438  0.0124  0.2563  1015.9517  0.138222 -417.988122 -417.980560 -417.979616 -418.019924  29.923 -1677.334695 -1687.698633 -1697.181549 -1560.790586
81157    gdb_81158               OC1C2CC1(OC2)C#C       2.55997    1.693410    1.254650   0.7649   74.77 -0.2341  0.0230  0.2572  1019.5262  0.135500 -421.760017 -421.752203 -421.751259 -421.791963  31.212 -1695.071864 -1705.278298 -1714.761214 -1578.978306
81158    gdb_81159               OC1C2CC1(OC2)C#N       2.54305    1.709210    1.260180   3.9045   69.27 -0.2560  0.0037  0.2597   995.9673  0.125204 -437.864799 -437.857345 -437.856401 -437.896544  29.183 -1612.219341 -1621.762498 -1630.652418 -1502.377028
81159    gdb_81160               OC1C2CCC1(N2)C#N       2.70957    1.499780    1.310750   3.4095   73.10 -0.2561  0.0091  0.2652  1018.3163  0.138266 -417.994708 -417.987084 -417.986140 -418.026586  29.877 -1681.467469 -1691.792502 -1701.275418 -1564.971050
81160    gdb_81161               OC1C2CCC1(O2)C#C       2.74816    1.499580    1.309380   1.8240   74.64 -0.2464  0.0182  0.2646  1027.4408  0.135554 -421.770176 -421.762238 -421.761294 -421.802240  31.385 -1701.446728 -1711.575351 -1721.058267 -1585.427216
81161    gdb_81162               OC1C2CCC1(O2)C#N       2.74770    1.510670    1.318420   3.8141   69.16 -0.2724 -0.0030  0.2694  1001.1602  0.125207 -437.875020 -437.867432 -437.866488 -437.906909  29.355 -1618.633110 -1628.092181 -1636.982101 -1508.881159
81162    gdb_81163               CC1C2CC1(CC2)C=O       2.37627    1.592140    1.221080   2.8179   82.73 -0.2432 -0.0217  0.2215  1112.7382  0.183479 -387.096393 -387.087986 -387.087042 -387.129431  32.721 -2042.141444 -2055.530604 -2067.385504 -1900.247227
81163    gdb_81164               CC1C2CC1(CO2)C=O       2.41886    1.610220    1.229150   1.7014   75.62 -0.2464 -0.0327  0.2137  1070.1454  0.159135 -423.010517 -423.002285 -423.001341 -423.043536  31.375 -1851.920249 -1863.641489 -1874.310397 -1723.129046
81164    gdb_81165               CC1C2CC1(OC2)C=O       2.49446    1.669240    1.254130   2.7363   75.52 -0.2464 -0.0340  0.2125  1053.1079  0.158821 -423.012316 -423.004033 -423.003089 -423.045385  31.514 -1853.049137 -1864.738375 -1875.407283 -1724.289310
81165    gdb_81166               CC1C2CCC1(O2)C=O       2.47281    1.534730    1.323850   2.6599   75.07 -0.2532 -0.0354  0.2178  1058.1801  0.158795 -423.018819 -423.010459 -423.009515 -423.052119  31.622 -1857.129828 -1868.770748 -1879.439656 -1728.514956
81166    gdb_81167               CN1C2CC1(CC2)C=O       2.46832    1.620950    1.256190   2.1949   79.53 -0.2210 -0.0314  0.1896  1076.0838  0.171260 -403.123196 -403.114879 -403.113935 -403.156084  32.167 -1910.356397 -1922.912852 -1934.174756 -1774.745427
81167    gdb_81168               OC1C2CC1(CC2)C=O       2.68835    1.622950    1.262790   2.8838   75.38 -0.2541 -0.0359  0.2182  1037.5441  0.160513 -423.025743 -423.017945 -423.017001 -423.057859  30.910 -1861.474701 -1873.468280 -1884.137188 -1732.116858
81168    gdb_81169               OC1C2CC1(CO2)C=O       2.43548    1.662330    1.211420   3.2505   68.28 -0.2434 -0.0331  0.2103  1030.2496  0.135691 -458.935116 -458.927212 -458.926267 -458.967638  30.138 -1668.272210 -1678.421540 -1687.903829 -1552.284074
81169    gdb_81170               OC1C2CC1(OC2)C=O       2.70604    1.705070    1.292400   2.0819   68.29 -0.2500 -0.0489  0.2010   986.6479  0.135910 -458.939750 -458.932120 -458.931176 -458.971792  29.705 -1671.180086 -1681.501354 -1690.984270 -1554.890746
81170    gdb_81171               OC1C2CCC1(N2)C=O       2.53845    1.495520    1.330020   2.6076   72.20 -0.2496 -0.0361  0.2134  1035.3178  0.148362 -439.062421 -439.054395 -439.053451 -439.095036  30.878 -1735.886304 -1746.847632 -1756.923544 -1613.218962
81171    gdb_81172               OC1C2CCC1(O2)C=O       2.60872    1.574800    1.345010   1.2019   68.14 -0.2555 -0.0371  0.2183  1001.1492  0.135349 -458.947175 -458.939109 -458.938165 -458.980124  30.292 -1675.839341 -1685.887015 -1695.369931 -1560.119151
81172    gdb_81173               CC1C2CC1(C2)NC=O       2.57230    1.477780    1.174330   3.3146   80.46 -0.2469  0.0263  0.2732  1124.4968  0.171347 -403.129313 -403.120621 -403.119677 -403.163049  32.971 -1914.194869 -1926.516008 -1937.777912 -1779.116027
81173    gdb_81174               CC1C2CC1(C2)OC=N       2.83894    1.217920    1.020220   3.5547   82.21 -0.2551  0.0224  0.2775  1245.1419  0.170827 -403.099476 -403.090740 -403.089796 -403.133796  32.829 -1895.471883 -1907.765412 -1919.027316 -1760.759506
81174    gdb_81175               CC1C2CC1(C2)OC=O       2.93404    1.155440    0.995870   4.1755   77.47 -0.2749  0.0086  0.2836  1249.2718  0.158581 -423.002711 -422.994172 -422.993228 -423.036760  31.846 -1847.021913 -1858.550509 -1869.219417 -1718.877045
81175    gdb_81176               CC1C2CC1(CC=O)C2       3.18507    1.040150    0.926550   2.8201   84.22 -0.2462 -0.0202  0.2261  1342.0579  0.181559 -387.054416 -387.045430 -387.044486 -387.089034  33.673 -2015.800499 -2028.826331 -2040.681231 -1874.897746
81176    gdb_81177               CC1C2CC1(CC=O)O2       3.23985    1.048750    0.942860   3.1374   76.59 -0.2414 -0.0248  0.2166  1302.6995  0.156850 -422.969689 -422.960768 -422.959824 -423.004316  32.783 -1826.300311 -1837.589198 -1848.258106 -1698.518143
81177    gdb_81178               CC1N2CC1(C2)NC=O       2.64239    1.469770    1.172320   3.5722   76.75 -0.2378  0.0190  0.2568  1106.3094  0.159628 -419.155771 -419.147084 -419.146140 -419.190015  32.222 -1782.193331 -1793.628427 -1804.297335 -1653.810637
81178    gdb_81179               CC1N2CC1(C2)OC=N       2.94618    1.196140    1.008300   2.4028   78.67 -0.2537  0.0166  0.2703  1235.4921  0.159124 -419.126698 -419.118028 -419.117084 -419.161045  32.082 -1763.949762 -1775.395526 -1786.064434 -1635.631701
81179    gdb_81180               CC1N2CC1(C2)OC=O       3.06727    1.131800    0.984820   2.5497   73.91 -0.2571  0.0026  0.2598  1239.8226  0.146970 -439.029501 -439.021056 -439.020112 -439.063430  31.068 -1715.228708 -1725.927109 -1736.003021 -1593.385913
81180    gdb_81181               CC1N2CC1(CC=O)C2       3.13654    1.055220    0.948490   2.2273   80.76 -0.2320 -0.0268  0.2052  1310.5876  0.169953 -403.079107 -403.070192 -403.069248 -403.113854  32.906 -1882.690152 -1894.871357 -1906.133261 -1748.245722
81181    gdb_81182               CN1C2CC1(CC=O)C2       2.89166    1.249970    1.054670   2.9671   80.54 -0.2193 -0.0260  0.1934  1200.0204  0.169235 -403.079341 -403.070451 -403.069507 -403.113715  33.198 -1882.836989 -1895.033882 -1906.295786 -1748.158498
81182    gdb_81183               OC1C2CC1(C2)NC=O       3.18984    1.235720    1.060880   2.1778   73.10 -0.2524  0.0225  0.2749  1154.8793  0.147815 -439.056829 -439.048454 -439.047510 -439.090368  31.719 -1732.377274 -1743.119601 -1753.195513 -1610.289750
81183    gdb_81184               OC1C2CC1(C2)OC=N       2.99903    1.257410    1.043890   4.4558   74.95 -0.2539  0.0267  0.2806  1178.6638  0.147399 -439.028300 -439.019906 -439.018962 -439.061771  31.605 -1714.475070 -1725.205474 -1735.281386 -1592.344876
81184    gdb_81185               OC1C2CC1(C2)OC=O       3.01576    1.249040    1.039840   5.2345   69.93 -0.2699  0.0082  0.2781  1157.6422  0.135064 -458.930862 -458.922606 -458.921662 -458.964300  30.665 -1665.602786 -1675.531234 -1685.014150 -1550.189448
81185    gdb_81186               OC1C2CC1(CC=O)C2       3.27120    1.040380    0.932330   2.5389   76.85 -0.2451 -0.0228  0.2224  1289.3151  0.158052 -422.981874 -422.973179 -422.972234 -423.016175  32.457 -1833.946508 -1845.377212 -1856.045493 -1705.959773
81186    gdb_81187               OC1C2CC1(CC=O)O2       3.33014    1.057370    0.952290   3.9003   69.49 -0.2456 -0.0249  0.2208  1245.9640  0.133260 -458.896622 -458.887976 -458.887032 -458.930976  31.543 -1644.116878 -1653.800597 -1663.283513 -1529.278339
81187    gdb_81188               CC1C2CC11C=CCC21       2.91868    1.544480    1.401870   0.2704   88.17 -0.2309  0.0152  0.2461  1051.5851  0.184808 -349.888266 -349.880911 -349.879967 -349.919515  31.054 -2048.215731 -2062.265658 -2074.120558 -1905.454924
81188    gdb_81189               CC1C2CC11C=CCN21       2.99073    1.572630    1.432060   1.3262   85.00 -0.2038  0.0106  0.2145  1023.1866  0.172220 -365.921607 -365.914281 -365.913337 -365.952830  30.689 -1920.533338 -1933.712282 -1944.974186 -1784.133589
81189    gdb_81190               CC1C2CC11N=COC21       3.04209    1.664210    1.485300   1.5330   75.45 -0.2511  0.0047  0.2558   958.6537  0.149554 -401.872664 -401.865756 -401.864812 -401.903628  28.337 -1753.487932 -1765.151442 -1775.227354 -1630.040596
81190    gdb_81191               CC1C2OC11C=CCC21       3.09345    1.546420    1.412720   2.2361   80.68 -0.2299 -0.0005  0.2295  1012.5164  0.159853 -385.797377 -385.790122 -385.789178 -385.828536  30.145 -1854.848833 -1867.183777 -1877.852685 -1725.146488
81191    gdb_81192               OC1C2CC11C=CCC21       3.00361    1.550600    1.419520   1.3071   80.60 -0.2243  0.0118  0.2361  1000.1875  0.161305 -385.815292 -385.808212 -385.807267 -385.846272  29.870 -1866.090657 -1878.535415 -1889.203696 -1736.275987
81192    gdb_81193               OC1C2CC11C=CCN21       3.10244    1.596440    1.451500   1.9278   77.64 -0.2074  0.0098  0.2172   967.8361  0.148661 -401.848596 -401.841510 -401.840566 -401.879576  29.498 -1738.385045 -1749.936858 -1760.012770 -1614.947750
81193    gdb_81194               OC1C2CC11N=COC21       3.20862    1.661370    1.500190   0.7093   68.13 -0.2427  0.0010  0.2436   907.3020  0.126059 -437.800283 -437.793712 -437.792767 -437.830878  27.058 -1571.734970 -1581.832217 -1590.721510 -1461.171022
81194    gdb_81195               OC1C2NC11C=CCC21       3.14573    1.551870    1.423570   2.4521   77.21 -0.2294  0.0018  0.2312   977.0663  0.150137 -401.851768 -401.845056 -401.844112 -401.882436  28.620 -1740.375504 -1752.162005 -1762.237917 -1616.742426
81195    gdb_81196               OC1C2OC11C=CCC21       3.21759    1.552980    1.427160   2.1498   73.32 -0.2353 -0.0054  0.2300   960.7574  0.136982 -421.726253 -421.719536 -421.718592 -421.756954  28.285 -1673.884650 -1684.779461 -1694.262377 -1557.009844
81196    gdb_81197             CC1C2CC11CC(=O)C21       3.03717    1.385470    1.274590   2.7868   81.46 -0.2408 -0.0221  0.2187  1078.7550  0.158838 -385.792473 -385.784767 -385.783823 -385.824413  30.972 -1851.771529 -1863.823467 -1874.492375 -1722.559268
81197    gdb_81198             CC1C2CC11NC(=O)C21       3.24919    1.375940    1.250200   3.5282   77.52 -0.2479  0.0017  0.2496  1065.3956  0.148199 -401.848821 -401.841377 -401.840432 -401.880468  30.014 -1738.526235 -1749.853400 -1759.928684 -1615.507488
81198    gdb_81199             CC1C2CC11OC(=N)C21       3.28068    1.402400    1.266550   2.7674   78.73 -0.2624  0.0083  0.2706  1060.8757  0.147607 -401.820613 -401.813143 -401.812199 -401.852266  30.135 -1720.825461 -1732.136311 -1742.212223 -1597.810479
81199    gdb_81200             CC1C2CC11OC(=O)C21       3.33584    1.389490    1.254030   4.2619   73.30 -0.2665 -0.0100  0.2566  1045.8207  0.135531 -421.723976 -421.716640 -421.715696 -421.755593  29.169 -1672.455812 -1682.962195 -1692.445111 -1556.155804
81200    gdb_81201             CC1C2OC11CC(=O)C21       2.93808    1.358810    0.992360   3.7784   76.84 -0.2491 -0.0632  0.1859  1170.3585  0.135388 -421.885646 -421.877358 -421.876414 -421.918861  30.965 -1773.905192 -1783.814187 -1793.297103 -1658.607943
81201    gdb_81202             CC1N2CC11CC(=O)C21       3.11796    1.389000    1.289380   3.1498   78.08 -0.2254 -0.0367  0.1887  1056.0153  0.146689 -401.809953 -401.802229 -401.801285 -401.841955  30.606 -1714.136215 -1725.287677 -1735.363589 -1591.340234
81202    gdb_81203             CC1N2CC11NC(=O)C21       3.35199    1.374330    1.257170   3.6811   74.62 -0.2338 -0.0167  0.2171  1045.4617  0.135857 -417.866597 -417.859107 -417.858163 -417.898330  29.740 -1601.076663 -1611.485783 -1620.968699 -1484.489256
81203    gdb_81204             CC1N2CC11OC(=N)C21       3.37836    1.400440    1.270640   2.6272   75.90 -0.2408 -0.0135  0.2272  1042.0477  0.135211 -417.839354 -417.831789 -417.830845 -417.871133  29.987 -1583.981436 -1594.343492 -1603.826408 -1467.422894
81204    gdb_81205             CC1N2CC11OC(=O)C21       3.43066    1.387430    1.257010   3.5875   70.47 -0.2489 -0.0306  0.2183  1027.5242  0.123148 -437.742091 -437.734666 -437.733722 -437.773824  29.012 -1535.218966 -1544.780321 -1553.670241 -1425.369123
81205    gdb_81206             CN1C2CC11CC(=O)C21       2.83248    1.674290    1.425860   1.9718   77.98 -0.2212 -0.0309  0.1903   972.3432  0.146191 -401.816807 -401.809214 -401.808270 -401.848411  30.639 -1718.437162 -1729.670828 -1739.746740 -1595.391432
81206    gdb_81207             OC1C2CC11CC(=O)C21       3.18596    1.385830    1.293760   2.2246   74.31 -0.2431 -0.0241  0.2190  1024.3808  0.135349 -421.720254 -421.712865 -421.711921 -421.751848  29.705 -1670.120224 -1680.593349 -1690.076265 -1553.805783
81207    gdb_81208             OC1C2CC11NC(=O)C21       3.41625    1.377410    1.268430   3.1733   70.21 -0.2504 -0.0006  0.2498  1010.3442  0.124633 -437.776046 -437.768914 -437.767970 -437.807349  28.767 -1556.526034 -1566.271249 -1575.161169 -1446.406362
81208    gdb_81209             OC1C2CC11OC(=N)C21       3.48467    1.388740    1.277830   1.8039   71.29 -0.2552  0.0047  0.2600  1009.7933  0.124041 -437.747832 -437.740693 -437.739749 -437.779114  28.890 -1538.821495 -1548.562318 -1557.452238 -1428.688646
81209    gdb_81210             OC1C2CC11OC(=O)C21       3.54533    1.376340    1.264950   3.0097   65.95 -0.2681 -0.0137  0.2544   994.4932  0.112007 -457.651191 -457.644203 -457.643259 -457.682417  27.884 -1490.449337 -1499.396360 -1507.693284 -1387.018911
81210    gdb_81211             OC1C2NC11CC(=O)C21       3.27949    1.376470    1.290560   2.8221   70.82 -0.2415 -0.0377  0.2038  1007.1917  0.123921 -437.750471 -437.743346 -437.742402 -437.781902  28.754 -1540.477492 -1550.227099 -1559.117019 -1430.438141
81211    gdb_81212             OC1C2OC11CC(=O)C21       3.35277    1.374630    1.295290   1.3940   66.86 -0.2549 -0.0461  0.2088   990.4888  0.110622 -457.622606 -457.615464 -457.614520 -457.654060  28.493 -1472.511992 -1481.362379 -1489.659303 -1369.224638
81212    gdb_81213               CC1C2CC11CC=CC21       2.85273    1.592070    1.429280   0.2893   87.88 -0.2373  0.0181  0.2554  1037.6942  0.184620 -349.891550 -349.884189 -349.883244 -349.922806  31.013 -2050.276471 -2064.322632 -2076.176905 -1907.520056
81213    gdb_81214               CC1C2CC11OC=NC21       3.03389    1.662790    1.485820   1.6758   75.17 -0.2537  0.0064  0.2602   959.4420  0.149476 -401.870955 -401.864041 -401.863097 -401.901923  28.372 -1752.415519 -1764.075264 -1774.151176 -1628.970693
81214    gdb_81215               CC1C2OC11CC=CC21       3.00973    1.596900    1.447590   1.9766   80.30 -0.2319  0.0046  0.2365   996.5790  0.159644 -385.799936 -385.792657 -385.791713 -385.831116  30.160 -1856.454629 -1868.774513 -1879.443421 -1726.765461
81215    gdb_81216               OC1C2CC11CC=CC21       2.93050    1.604330    1.450920   1.5124   80.37 -0.2417  0.0142  0.2560   985.5937  0.161130 -385.819015 -385.811937 -385.810993 -385.849982  29.813 -1868.426873 -1880.872886 -1891.541794 -1738.604046
81216    gdb_81217               OC1C2CC11OC=NC21       3.16599    1.681900    1.509140   1.6033   67.90 -0.2566  0.0047  0.2613   905.2320  0.125905 -437.797381 -437.790759 -437.789815 -437.828030  27.152 -1569.913939 -1579.979183 -1588.869103 -1459.383876
81217    gdb_81218               OC1C2OC11CC=CC21       3.11737    1.612960    1.469360   2.0382   72.90 -0.2470 -0.0004  0.2466   943.1126  0.136840 -421.729162 -421.722449 -421.721505 -421.759848  28.242 -1675.710074 -1686.607395 -1696.090311 -1558.825855
81218    gdb_81219                CC1C2CC11CCC1C2       2.39326    1.806650    1.400270   0.0803   89.48 -0.2549  0.0883  0.3432  1063.4322  0.208717 -351.113640 -351.106004 -351.105060 -351.145064  32.524 -2189.297325 -2204.948027 -2217.988919 -2033.275370
81219    gdb_81220                CC1C2CC11CCC1O2       2.47015    1.840830    1.435330   1.6510   82.10 -0.2343  0.0731  0.3074  1015.8914  0.184428 -387.028476 -387.021039 -387.020095 -387.059807  31.235 -1999.522916 -2013.520759 -2025.375659 -1856.557540
81220    gdb_81221                CC1C2CC11COC1C2       2.49535    1.814840    1.419210   1.8170   82.03 -0.2441  0.0730  0.3171  1017.9925  0.184758 -387.025862 -387.018454 -387.017510 -387.057186  30.916 -1997.882607 -2011.898648 -2023.753548 -1854.912839
81221    gdb_81222                CC1C2CC11OCC1C2       2.43773    1.861460    1.425440   1.7895   81.74 -0.2374  0.0798  0.3173  1016.3545  0.184921 -387.027559 -387.020160 -387.019216 -387.058877  30.954 -1998.947490 -2012.969178 -2024.824078 -1855.973957
81222    gdb_81223                CC1C2CC11OCC1O2       2.51291    1.892320    1.460750   0.8682   74.59 -0.2396  0.0531  0.2926   970.2350  0.160381 -422.937892 -422.930670 -422.929725 -422.969130  29.745 -1806.347407 -1818.702432 -1829.370713 -1676.438612
81223    gdb_81224                CC1C2CC3CCC13O2       2.30199    1.876000    1.621470   1.8327   81.56 -0.2326  0.0775  0.3101   982.5791  0.184579 -387.028054 -387.020667 -387.019723 -387.059225  31.281 -1999.258107 -2013.287325 -2025.142225 -1856.192330
81224    gdb_81225                CC1C2CC3OCC13O2       2.36667    1.943900    1.664260   1.1444   74.26 -0.2455  0.0551  0.3006   930.4102  0.159966 -422.936400 -422.929032 -422.928088 -422.967825  29.970 -1805.411164 -1817.674572 -1828.343480 -1675.619712
81225    gdb_81226                CN1C2CC11COC1C2       2.44630    1.951400    1.723330   1.3086   78.69 -0.2166  0.0766  0.2932   927.2358  0.172692 -403.062593 -403.055327 -403.054383 -403.093736  30.217 -1872.327469 -1885.543436 -1896.805340 -1735.621496
81226    gdb_81227                OC1C2CC11CCC1C2       2.43518    1.830880    1.420780   1.4772   82.00 -0.2426  0.0733  0.3160  1012.1664  0.185024 -387.038074 -387.030595 -387.029651 -387.069411  31.496 -2005.545747 -2019.517235 -2031.372135 -1862.584136
81227    gdb_81228                OC1C2CC11CCC1O2       2.54445    1.876300    1.458510   0.8385   74.94 -0.2328  0.0599  0.2927   961.7470  0.161000 -422.953435 -422.946343 -422.945399 -422.984382  29.938 -1816.100780 -1828.537381 -1839.206289 -1686.009379
81228    gdb_81229                OC1C2CC11COC1C2       2.57134    1.850320    1.441470   2.0399   74.80 -0.2461  0.0617  0.3078   963.5994  0.161251 -422.951372 -422.944254 -422.943309 -422.982401  29.694 -1814.806229 -1827.226514 -1837.894795 -1684.766284
81229    gdb_81230                OC1C2CC11OCC1C2       2.52637    1.882850    1.444220   3.1184   74.54 -0.2388  0.0653  0.3040   964.4126  0.161359 -422.950996 -422.943926 -422.942981 -422.981946  29.705 -1814.570285 -1827.020691 -1837.688972 -1684.480767
81230    gdb_81231                OC1C2CC11OCC1O2       2.61489    1.911900    1.480310   0.6210   67.22 -0.2421  0.0377  0.2798   917.0251  0.136835 -458.862327 -458.855438 -458.854494 -458.893187  28.486 -1622.596457 -1633.382709 -1642.865625 -1505.565401
81231    gdb_81232                OC1C2CC3CCC13O2       2.40241    1.906410    1.682750   1.8212   74.87 -0.2369  0.0598  0.2967   926.0904  0.160804 -422.958602 -422.951364 -422.950420 -422.989687  30.173 -1819.343119 -1831.688103 -1842.357011 -1689.338314
81232    gdb_81233                OC1C2CC3OCC13N2       2.44940    1.937430    1.700520   3.2663   71.86 -0.2404  0.0607  0.3010   899.0811  0.149533 -438.985076 -438.978025 -438.977081 -439.016050  29.074 -1687.351621 -1698.924769 -1709.000681 -1563.654537
81233    gdb_81234                OC1C2CC3OCC13O2       2.46677    1.949780    1.708010   2.2862   67.77 -0.2494  0.0477  0.2970   882.3696  0.136533 -458.862474 -458.855448 -458.854504 -458.893474  28.629 -1622.688701 -1633.388984 -1642.871900 -1505.745496
81234    gdb_81235                CC1C2CC11CCCC21       2.66983    1.516230    1.380000   0.2820   89.54 -0.2594  0.0862  0.3456  1102.9643  0.208628 -351.102731 -351.094809 -351.093864 -351.134863  32.684 -2182.451829 -2197.923064 -2210.963328 -2026.874150
81235    gdb_81236                CC1C2CC11CCOC21       2.79156    1.555910    1.419880   1.5071   82.41 -0.2460  0.0900  0.3359  1047.4307  0.184402 -387.023081 -387.015381 -387.014437 -387.055078  31.162 -1996.137504 -2009.970313 -2021.825213 -1853.590050
81236    gdb_81237                CC1C2CC11COCC21       2.80609    1.529690    1.389480   1.5984   82.60 -0.2410  0.0933  0.3342  1055.2398  0.184706 -387.017955 -387.010292 -387.009347 -387.049874  31.032 -1992.920893 -2006.776920 -2018.631192 -1850.324493
81237    gdb_81238                CC1C2CC11OCCC21       2.84679    1.521040    1.395950   1.3884   82.45 -0.2370  0.0880  0.3250  1060.3017  0.184382 -387.021124 -387.013400 -387.012455 -387.053247  31.292 -1994.909469 -2008.727218 -2020.581490 -1852.441081
81238    gdb_81239                CC1C2CC11OCOC21       2.93115    1.584760    1.446910   0.8881   74.98 -0.2449  0.0740  0.3189  1000.5495  0.160243 -422.940413 -422.932905 -422.931961 -422.972438  29.739 -1807.929358 -1820.104915 -1830.773823 -1678.514411
81239    gdb_81240                CC1C2OC11CCCC21       2.83444    1.503590    1.385970   2.0972   82.09 -0.2309  0.0756  0.3065  1066.5724  0.183644 -387.013707 -387.005835 -387.004890 -387.045979  31.833 -1990.255235 -2003.980112 -2015.834384 -1847.880346
81240    gdb_81241                CC1C2OC11CCOC21       2.93599    1.555180    1.430960   1.5706   75.05 -0.2393  0.0563  0.2955  1008.8620  0.159529 -422.929327 -422.921739 -422.920795 -422.961156  30.251 -1800.972793 -1813.098149 -1823.767057 -1671.434855
81241    gdb_81242                CC1C2OC11COCC21       2.97782    1.518580    1.398760   1.3874   75.27 -0.2444  0.0659  0.3103  1018.0252  0.159664 -422.925322 -422.917728 -422.916783 -422.957229  30.189 -1798.459619 -1810.581211 -1821.249491 -1668.970627
81242    gdb_81243                CC1N2CC11COCC21       2.88127    1.547070    1.409710   1.2995   79.09 -0.2244  0.0701  0.2944  1028.7067  0.172770 -403.038854 -403.031260 -403.030316 -403.070694  30.502 -1857.431033 -1870.441177 -1881.703081 -1721.162433
81243    gdb_81244                CC1N2CC11OCCC21       2.94182    1.521030    1.404690   1.1674   79.06 -0.2333  0.0634  0.2967  1038.8181  0.172499 -403.044647 -403.036952 -403.036008 -403.076827  30.747 -1861.066192 -1874.012958 -1885.274862 -1725.010946
81244    gdb_81245                CN1C2CC11CCOC21       2.54004    1.885420    1.621400   1.3213   79.26 -0.2022  0.0809  0.2832   950.0217  0.172046 -403.046069 -403.038481 -403.037537 -403.077835  30.624 -1861.958510 -1874.972419 -1886.234323 -1725.643475
81245    gdb_81246                OC1C2CC11CCCC21       2.74286    1.522950    1.396940   1.4430   81.96 -0.2461  0.0745  0.3206  1051.6955  0.185169 -387.030226 -387.022602 -387.021658 -387.062009  31.490 -2000.621056 -2014.501555 -2026.356455 -1857.939315
81246    gdb_81247                OC1C2CC11CCCN21       2.84977    1.551260    1.424660   1.7662   79.25 -0.2083  0.0755  0.2839  1021.2836  0.172846 -403.066083 -403.058487 -403.057543 -403.097896  30.975 -1874.517475 -1887.526364 -1898.788268 -1738.231933
81247    gdb_81248                OC1C2CC11CCOC21       2.90343    1.575820    1.438610   0.4606   75.02 -0.2421  0.0780  0.3201   992.2294  0.161087 -422.950506 -422.943113 -422.942169 -422.982155  29.871 -1814.262806 -1826.510527 -1837.179435 -1684.611916
81248    gdb_81249                OC1C2CC11COCC21       2.91370    1.553840    1.410440   2.0463   75.22 -0.2422  0.0761  0.3183   998.5989  0.161306 -422.945448 -422.938080 -422.937136 -422.977039  29.769 -1811.088865 -1823.352274 -1834.021182 -1681.401580
81249    gdb_81250                OC1C2CC11OCCC21       2.96195    1.540550    1.414110   2.7222   75.00 -0.2373  0.0785  0.3158  1004.7988  0.160983 -422.947370 -422.939964 -422.939020 -422.979178  29.998 -1812.294938 -1824.534501 -1835.203409 -1682.743822
81250    gdb_81251                OC1C2CC11OCOC21       3.06010    1.600130    1.466140   1.6510   67.59 -0.2421  0.0696  0.3116   946.2273  0.136603 -458.866458 -458.859213 -458.858269 -458.898258  28.560 -1625.188697 -1635.751556 -1645.234472 -1508.747499
81251    gdb_81252                OC1C2NC11CCOC21       2.98056    1.567460    1.443680   2.3277   71.59 -0.2447  0.0599  0.3046   972.6429  0.149840 -438.984635 -438.977582 -438.976638 -439.015985  28.716 -1687.074889 -1698.646783 -1708.722695 -1563.613749
81252    gdb_81253                OC1C2NC11COCC21       3.02787    1.526230    1.408400   2.4373   71.68 -0.2501  0.0689  0.3190   982.4561  0.149964 -438.979557 -438.972498 -438.971554 -439.011037  28.623 -1683.888399 -1695.456527 -1705.532439 -1560.508834
81253    gdb_81254                OC1C2OC11CCCC21       2.94787    1.510230    1.398980   2.1738   74.68 -0.2473  0.0627  0.3100  1014.6538  0.160880 -422.943117 -422.935812 -422.934868 -422.974874  29.901 -1809.626142 -1821.929083 -1832.597991 -1680.043023
81254    gdb_81255                OC1C2OC11CCOC21       3.03615    1.568050    1.451130   1.5723   67.69 -0.2525  0.0419  0.2943   955.7120  0.136578 -458.857257 -458.850192 -458.849248 -458.888647  28.429 -1619.414986 -1630.090797 -1639.573713 -1502.716510
81255    gdb_81256                OC1C2OC11COCC21       3.08896    1.527050    1.415410   1.4245   67.87 -0.2573  0.0498  0.3071   965.4176  0.136805 -458.853533 -458.846481 -458.845537 -458.884995  28.304 -1617.078143 -1627.762111 -1637.245027 -1500.424847
81256    gdb_81257              CC1C2CC1C(=O)C2=O       2.77091    1.486890    1.227600   4.8913   73.29 -0.2258 -0.0718  0.1540  1058.9193  0.136404 -421.839771 -421.832074 -421.831129 -421.871864  29.673 -1745.118217 -1755.398069 -1764.880358 -1629.116903
81257    gdb_81258              CC1C2NC1C(=O)C2=O       2.86626    1.496030    1.220500   3.8180   70.91 -0.2212 -0.0783  0.1429  1040.3645  0.125188 -437.879344 -437.871810 -437.870866 -437.911316  28.742 -1621.346459 -1630.839415 -1639.729335 -1511.646591
81258    gdb_81259              CC1C2OC1C(=O)C2=O       2.89887    1.500670    1.222290   4.5024   66.34 -0.2287 -0.0867  0.1420  1026.9782  0.111951 -457.751793 -457.744258 -457.743313 -457.783827  28.338 -1553.577997 -1562.181773 -1570.478069 -1450.654598
81259    gdb_81260              CN1C2CC1C(=O)C2=O       2.73597    1.553340    1.284760   5.1492   70.22 -0.2206 -0.0766  0.1440  1018.7242  0.124025 -437.860360 -437.852691 -437.851747 -437.892453  29.179 -1609.433828 -1618.842071 -1627.731991 -1499.809888
81260    gdb_81261              OC1C2CC1C(=O)C2=O       2.86699    1.506070    1.228830   4.3335   66.12 -0.2321 -0.0796  0.1524  1004.5303  0.112829 -457.763088 -457.755712 -457.754768 -457.794857  28.419 -1560.665711 -1569.369261 -1577.666185 -1457.576023
81261    gdb_81262              OC1C2NC1C(=O)C2=O       2.92766    1.507600    1.225920   3.1778   63.69 -0.2324 -0.0907  0.1417   987.7539  0.101782 -473.803261 -473.796166 -473.795222 -473.834852  27.256 -1437.270459 -1445.261159 -1452.965087 -1340.446448
81262    gdb_81263              OC1C2OC1C(=O)C2=O       2.95475    1.510330    1.227560   3.2513   59.20 -0.2403 -0.0994  0.1409   975.3186  0.088485 -493.673899 -493.666770 -493.665826 -493.705590  26.906 -1368.365578 -1375.446390 -1382.557322 -1278.341882
81263    gdb_81264               CC1C2CC(C2O)C1=O       2.60720    1.477040    1.250390   2.0036   75.25 -0.2314 -0.0090  0.2224  1079.6706  0.159878 -423.031441 -423.023306 -423.022362 -423.063746  31.996 -1865.050247 -1876.832356 -1887.501264 -1735.811003
81264    gdb_81265               CC1C2CC(N2C)C1=O       2.51914    1.540310    1.304210   3.3979   79.41 -0.2154 -0.0074  0.2080  1088.1668  0.171162 -403.132736 -403.124370 -403.123426 -403.165269  32.636 -1916.342833 -1928.868540 -1940.130444 -1780.509097
81265    gdb_81266               CC1C2CC1C(=O)C2C       2.52076    1.458790    1.247310   3.0601   82.45 -0.2280 -0.0026  0.2254  1134.8484  0.183385 -387.106680 -387.098210 -387.097266 -387.139334  33.252 -2048.596629 -2061.946256 -2073.801156 -1906.461448
81266    gdb_81267               CC1C2CC1C(=O)C2O       2.60223    1.480470    1.292420   2.4273   75.33 -0.2345 -0.0150  0.2195  1073.4954  0.160078 -423.030398 -423.022314 -423.021370 -423.062715  31.782 -1864.395755 -1876.209867 -1886.878775 -1735.164041
81267    gdb_81268               CC1C2CC1C(=O)N2C       2.94430    1.397150    1.182060   3.7782   80.07 -0.2267  0.0315  0.2582  1137.5227  0.171958 -403.161076 -403.152545 -403.151601 -403.194229  32.387 -1934.126438 -1946.548606 -1957.810510 -1798.681757
81268    gdb_81269               CC1C2CN1C(C)C2=O       2.55483    1.520690    1.275000   2.0596   78.84 -0.2143 -0.0099  0.2044  1096.5430  0.171673 -403.134996 -403.126662 -403.125718 -403.167527  32.499 -1917.761003 -1930.306790 -1941.568694 -1781.926012
81269    gdb_81270               CC1C2NC(C2O)C1=O       2.64863    1.481040    1.252480   2.4055   71.82 -0.2300 -0.0215  0.2084  1060.7963  0.148914 -439.072380 -439.064530 -439.063585 -439.104526  30.808 -1742.135666 -1753.207435 -1763.282720 -1619.174023
81270    gdb_81271               CC1C2OC(C2O)C1=O       2.68470    1.482840    1.254770   2.1354   67.83 -0.2376 -0.0278  0.2098  1046.5428  0.135715 -458.948269 -458.940409 -458.939465 -458.980489  30.397 -1676.525835 -1686.702776 -1696.185692 -1560.348192
81271    gdb_81272               CC1C2OC1C(=O)C2C       2.62217    1.470590    1.247360   2.9095   75.09 -0.2288 -0.0171  0.2118  1099.8712  0.158970 -423.024544 -423.016236 -423.015291 -423.057140  31.951 -1860.722317 -1872.395867 -1883.064148 -1731.665679
81272    gdb_81273               CC1C2OC1C(=O)C2O       2.70168    1.492050    1.287440   1.7212   68.05 -0.2372 -0.0297  0.2075  1040.6052  0.135497 -458.946618 -458.938609 -458.937665 -458.979024  30.581 -1675.489818 -1685.573260 -1695.056176 -1559.428891
81273    gdb_81274               CN1C2CC(C2O)C1=O       2.86078    1.441250    1.229150   2.7573   72.86 -0.2284  0.0293  0.2577  1069.2846  0.148379 -439.087281 -439.079016 -439.078072 -439.120231  31.178 -1751.486178 -1762.297531 -1772.373443 -1629.029052
81274    gdb_81275               CN1C2CC1C(=O)C2O       2.53724    1.587650    1.334480   4.3556   72.15 -0.2189 -0.0210  0.1979  1031.0556  0.148123 -439.054511 -439.046624 -439.045680 -439.086665  30.944 -1730.922708 -1741.971259 -1752.047171 -1607.966085
81275    gdb_81276               OC1C2CC1C(=O)C2O       2.69961    1.498290    1.294330   1.7082   68.25 -0.2377 -0.0210  0.2167  1019.1231  0.136526 -458.954844 -458.947068 -458.946124 -458.986884  30.541 -1680.651707 -1690.881359 -1700.364275 -1564.361112
81276    gdb_81277               OC1C2NC1C(=O)C2O       2.73788    1.500880    1.293260   2.0857   65.04 -0.2382 -0.0341  0.2041  1001.9187  0.125325 -474.994878 -474.987331 -474.986387 -475.026845  29.451 -1557.169231 -1566.653402 -1575.543322 -1447.210202
81277    gdb_81278               OC1C2OC1C(=O)C2O       2.73997    1.508270    1.301250   1.7009   61.10 -0.2399 -0.0360  0.2040   987.8631  0.111663 -494.865347 -494.857556 -494.856612 -494.897596  29.485 -1488.158301 -1496.600807 -1504.897731 -1385.113793
81278    gdb_81279              CC1C2CC1C(=O)C=C2       2.74615    1.560360    1.261780   3.6820   81.21 -0.2339 -0.0471  0.1868  1061.9393  0.161244 -385.911940 -385.904406 -385.903461 -385.943585  30.354 -1926.738147 -1938.898016 -1949.566297 -1797.340771
81279    gdb_81280              CC1C2OC1C(=O)C=C2       2.85155    1.595770    1.276380   3.6485   73.86 -0.2319 -0.0603  0.1715  1021.1407  0.136806 -421.828460 -421.821086 -421.820141 -421.860061  29.031 -1738.020462 -1748.503000 -1757.985289 -1621.710414
81280    gdb_81281              CN1C2CC1C(=O)C=C2       2.79189    1.624090    1.313840   3.8432   77.92 -0.2156 -0.0511  0.1645  1020.6846  0.148925 -401.935666 -401.928194 -401.927250 -401.967263  29.781 -1793.022254 -1804.331848 -1814.407761 -1669.972131
81281    gdb_81282              OC1C2CC1C(=O)C=C2       2.80689    1.586760    1.274680   4.3804   74.44 -0.2374 -0.0499  0.1874  1007.0694  0.137713 -421.837093 -421.829845 -421.828900 -421.868478  29.105 -1743.437748 -1753.999352 -1763.481640 -1626.992158
81282    gdb_81283              OC1C2NC1C(=O)C=C2       2.86375    1.595700    1.280960   3.2916   71.05 -0.2307 -0.0614  0.1693   986.0397  0.126789 -437.877746 -437.870781 -437.869837 -437.908957  27.977 -1620.343700 -1630.193708 -1639.083628 -1510.166297
81283    gdb_81284              OC1C2OC1C(=O)C=C2       2.86024    1.622900    1.294910   4.6816   67.28 -0.2345 -0.0623  0.1722   968.5433  0.113016 -457.749342 -457.742177 -457.741232 -457.780787  27.912 -1552.039973 -1560.875927 -1569.172223 -1448.746971
81284    gdb_81285               CC1C2CC1C(=N)OC2       2.70339    1.543940    1.252380   3.4147   80.40 -0.2508  0.0358  0.2866  1085.2928  0.173410 -403.159737 -403.151884 -403.150940 -403.191872  31.110 -1933.286203 -1946.133822 -1957.395726 -1797.202719
81285    gdb_81286               CC1C2CC1C(=O)CC2       2.48322    1.556460    1.219600   3.1030   81.92 -0.2314 -0.0035  0.2278  1117.6699  0.184418 -387.117853 -387.109729 -387.108784 -387.150398  32.178 -2055.607787 -2069.174532 -2081.028804 -1913.404208
81286    gdb_81287               CC1C2CC1C(=O)CN2       2.56067    1.560690    1.229790   2.8385   78.38 -0.2153 -0.0081  0.2072  1092.0455  0.172850 -403.153143 -403.145025 -403.144080 -403.185803  31.779 -1929.148409 -1941.829738 -1953.091015 -1793.394367
81287    gdb_81288               CC1C2CC1C(=O)CO2       2.61193    1.567190    1.247420   2.6136   75.10 -0.2424 -0.0147  0.2277  1068.8862  0.159894 -423.032066 -423.024053 -423.023109 -423.064673  30.963 -1865.442440 -1877.301105 -1887.970013 -1736.392704
81288    gdb_81289               CC1C2CC1C(=O)NC2       2.65587    1.539850    1.239370   3.9020   78.85 -0.2351  0.0372  0.2723  1087.9603  0.173961 -403.188030 -403.180166 -403.179222 -403.220099  31.306 -1951.040315 -1963.881032 -1975.142936 -1814.915415
81289    gdb_81290               CC1C2CC1C(=O)OC2       2.71727    1.543730    1.254900   4.6259   75.00 -0.2569  0.0186  0.2755  1065.4213  0.161279 -423.061101 -423.053420 -423.052476 -423.093076  30.157 -1883.662164 -1895.729162 -1906.398070 -1754.215842
81290    gdb_81291               CC1C2CCC(=O)C1O2       2.17992    1.778380    1.542020   2.9643   73.66 -0.2271 -0.0193  0.2078   991.0536  0.160225 -423.038540 -423.030605 -423.029661 -423.070977  30.795 -1869.504933 -1881.412544 -1892.081452 -1740.348521
81291    gdb_81292               CC1C2CNC(=O)C1O2       2.29960    1.723700    1.569860   4.0763   70.89 -0.2319  0.0148  0.2468   970.3665  0.149785 -439.106332 -439.098666 -439.097722 -439.138296  29.934 -1763.440852 -1774.628082 -1784.703994 -1640.365002
81292    gdb_81293               CC1C2COC(=N)C1N2       2.29198    1.729700    1.589990   3.7781   76.29 -0.2373  0.0267  0.2641   983.4975  0.162229 -419.195400 -419.187727 -419.186783 -419.227333  30.323 -1807.060885 -1819.132276 -1829.801184 -1677.228018
81293    gdb_81294               CC1C2COC(=N)C1O2       2.31847    1.749600    1.600020   3.4790   72.43 -0.2524  0.0137  0.2660   963.5407  0.149349 -439.079409 -439.071799 -439.070855 -439.111345  29.643 -1746.546427 -1757.768798 -1767.844710 -1623.453007
81294    gdb_81295               CC1C2COC(=O)C1N2       2.29925    1.738600    1.591420   5.0852   71.00 -0.2403  0.0095  0.2498   964.5408  0.150048 -439.095771 -439.088260 -439.087316 -439.127583  29.392 -1756.813729 -1768.098224 -1778.174136 -1633.642498
81295    gdb_81296               CC1C2COC(=O)C1O2       2.32143    1.763300    1.601050   4.4251   67.11 -0.2481 -0.0036  0.2445   944.3960  0.137175 -458.978861 -458.971412 -458.970468 -459.010677  28.711 -1695.722591 -1706.157438 -1715.640354 -1579.291433
81296    gdb_81297               CN1C2CC1C(=N)OC2       2.75672    1.605920    1.304050   3.5857   77.27 -0.2212  0.0289  0.2500  1042.8626  0.161379 -419.186987 -419.179266 -419.178322 -419.218944  30.411 -1801.781652 -1813.822922 -1824.491830 -1671.963845
81297    gdb_81298               CN1C2CC1C(=O)CC2       2.59217    1.570240    1.282090   3.2202   78.60 -0.2113 -0.0085  0.2028  1075.1282  0.172286 -403.146319 -403.138274 -403.137330 -403.178778  31.556 -1924.866287 -1937.593425 -1948.855329 -1788.986116
81298    gdb_81299               CN1C2CC1C(=O)NC2       2.70689    1.599070    1.290020   4.0731   75.70 -0.2141  0.0299  0.2440  1046.1365  0.161870 -419.214650 -419.206895 -419.205951 -419.246591  30.640 -1819.140433 -1831.160368 -1841.829276 -1689.312586
81299    gdb_81300               CN1C2CC1C(=O)OC2       2.77438    1.601820    1.306510   4.9226   71.81 -0.2257  0.0118  0.2375  1023.8908  0.149210 -439.087280 -439.079709 -439.078765 -439.119137  29.481 -1751.485551 -1762.732394 -1772.808306 -1628.342557
81300    gdb_81301               OC1C2CC1C(=N)OC2       2.79371    1.556970    1.258010   2.1503   73.22 -0.2531  0.0304  0.2836  1031.7395  0.149917 -439.084038 -439.076496 -439.075551 -439.115899  29.833 -1749.451166 -1760.716208 -1770.791492 -1626.310683
81301    gdb_81302               OC1C2CC1C(=O)CC2       2.56975    1.565400    1.225690   1.8086   74.81 -0.2356 -0.0103  0.2253  1064.1792  0.160896 -423.042067 -423.034268 -423.033324 -423.074270  30.924 -1871.718157 -1883.711109 -1894.380018 -1742.414908
81302    gdb_81303               OC1C2CC1C(=O)CN2       2.63505    1.579140    1.235670   3.4544   71.07 -0.2183 -0.0138  0.2045  1038.5535  0.149326 -439.076334 -439.068539 -439.067594 -439.108574  30.538 -1744.616837 -1755.723119 -1765.798403 -1621.714179
81303    gdb_81304               OC1C2CC1C(=O)CO2       2.68874    1.588000    1.251850   2.7927   67.83 -0.2457 -0.0206  0.2252  1015.8824  0.136337 -458.954510 -458.946811 -458.945867 -458.986743  29.724 -1680.442119 -1690.720089 -1700.203005 -1564.272633
81304    gdb_81305               OC1C2CC1C(=O)NC2       2.74257    1.551750    1.246100   2.6974   71.71 -0.2387  0.0324  0.2711  1034.2940  0.150498 -439.112527 -439.104978 -439.104033 -439.144305  30.021 -1767.328270 -1778.588919 -1788.664204 -1644.135703
81305    gdb_81306               OC1C2CC1C(=O)OC2       2.81019    1.554810    1.260450   3.4037   67.95 -0.2602  0.0133  0.2735  1012.2246  0.137778 -458.985174 -458.977803 -458.976859 -459.016869  28.884 -1699.684055 -1710.167848 -1719.650764 -1583.176969
81306    gdb_81307               OC1C2CCC(=O)C1N2       2.24992    1.776290    1.590100   3.0149   70.78 -0.2217 -0.0101  0.2116   954.7508  0.149429 -439.082545 -439.074804 -439.073859 -439.114720  30.281 -1748.514295 -1759.654463 -1769.729747 -1625.570850
81307    gdb_81308               OC1C2CCC(=O)C1O2       2.27856    1.791990    1.601560   2.3650   66.80 -0.2278 -0.0198  0.2081   935.2993  0.136687 -458.965461 -458.957813 -458.956869 -458.997605  29.523 -1687.313970 -1697.623943 -1707.106859 -1571.088636
81308    gdb_81309               OC1C2CNC(=O)C1N2       2.36460    1.697450    1.606660   3.5760   67.56 -0.2351  0.0132  0.2483   938.9174  0.139607 -455.151190 -455.143977 -455.143033 -455.182647  28.885 -1642.985479 -1653.567791 -1663.050707 -1525.968856
81309    gdb_81310               OC1C2CNC(=O)C1O2       2.38557    1.746990    1.619950   3.4599   64.04 -0.2309  0.0128  0.2437   916.6305  0.126104 -475.032034 -475.024577 -475.023633 -475.063845  28.753 -1580.484955 -1590.025602 -1598.915522 -1470.428035
81310    gdb_81311               OC1C2COC(=N)C1N2       2.37430    1.727900    1.633130   2.9168   69.02 -0.2448  0.0131  0.2578   933.5896  0.138833 -455.123069 -455.115766 -455.114822 -455.154706  28.932 -1625.339299 -1635.865135 -1645.348051 -1508.435627
81311    gdb_81312               OC1C2COC(=N)C1O2       2.40242    1.749090    1.646700   2.7244   65.26 -0.2607 -0.0008  0.2600   913.1657  0.125990 -475.005244 -474.998036 -474.997092 -475.036839  28.189 -1563.673989 -1573.370886 -1582.260806 -1453.481526
81312    gdb_81313               OC1C2COC(=O)C1N2       2.39238    1.749790    1.633740   5.1292   64.28 -0.2407  0.0080  0.2487   913.9844  0.126252 -475.022500 -475.015175 -475.014231 -475.054206  28.248 -1574.502285 -1584.125763 -1593.015683 -1464.379475
81313    gdb_81314               OC1C2COC(=O)C1O2       2.41704    1.775690    1.647710   4.3743   60.37 -0.2484 -0.0050  0.2433   893.3696  0.113489 -494.904123 -494.896908 -494.895964 -494.935760  27.504 -1512.490590 -1521.294542 -1529.591466 -1409.062047
81314    gdb_81315              CC1C2CC1C(=C2)C#C       3.82074    1.115990    1.033520   1.0000   91.97 -0.2133 -0.0210  0.1923  1232.0099  0.159405 -348.697920 -348.689862 -348.688918 -348.730150  32.433 -1929.114523 -1940.946205 -1951.615113 -1800.340264
81315    gdb_81316              CC1C2CC1C(=C2)C#N       3.84775    1.115730    1.035680   4.8634   84.97 -0.2466 -0.0458  0.2008  1204.2327  0.149429 -364.803918 -364.796273 -364.795329 -364.835959  30.117 -1847.025051 -1858.226714 -1868.302626 -1724.509566
81316    gdb_81317              CC1C2NC1C(=C2)C#N       3.92527    1.124630    1.040300   3.8648   81.56 -0.2399 -0.0559  0.1840  1181.6176  0.138105 -380.843641 -380.836114 -380.835170 -380.875602  29.365 -1723.347419 -1733.733948 -1743.216864 -1607.159108
81317    gdb_81318              CC1C2OC1C(=C2)C#C       4.00915    1.128440    1.041150   1.7307   84.22 -0.2262 -0.0349  0.1913  1192.0667  0.135083 -384.616176 -384.608318 -384.607374 -384.648284  31.081 -1741.486195 -1751.665646 -1761.148562 -1625.750317
81318    gdb_81319              CC1C2OC1C(=C2)C#N       4.04016    1.127120    1.042520   4.4003   77.39 -0.2598 -0.0607  0.1991  1165.3088  0.124987 -400.720391 -400.712929 -400.711985 -400.752319  28.821 -1658.277874 -1667.816638 -1676.706558 -1548.806419
81319    gdb_81320              CN1C2CC1C(=C2)C#C       3.94275    1.145530    1.062410   1.3809   88.69 -0.2123 -0.0262  0.1861  1192.0970  0.147038 -364.721696 -364.713720 -364.712776 -364.753847  31.845 -1795.430006 -1806.423963 -1816.499876 -1672.983547
81320    gdb_81321              CN1C2CC1C(=C2)C#N       3.96933    1.144880    1.064450   4.9997   81.67 -0.2293 -0.0514  0.1779  1164.9066  0.136992 -380.826858 -380.819281 -380.818336 -380.858828  29.583 -1712.815936 -1723.171089 -1732.653378 -1596.633272
81321    gdb_81322              OC1C2CC1C(=C2)C#C       3.91217    1.133110    1.047790   1.6417   84.83 -0.2160 -0.0231  0.1930  1169.9200  0.135864 -384.625739 -384.617959 -384.617015 -384.657704  31.195 -1747.487063 -1757.715460 -1767.198376 -1631.661452
81322    gdb_81323              OC1C2CC1C(=C2)C#N       3.93355    1.133920    1.050600   5.1022   78.05 -0.2487 -0.0477  0.2010  1141.9161  0.125807 -400.731444 -400.724056 -400.723112 -400.763243  28.925 -1665.213731 -1674.798931 -1683.688851 -1555.661327
81323    gdb_81324              OC1C2NC1C(=C2)C#C       4.00612    1.137490    1.052200   1.5498   81.35 -0.2217 -0.0345  0.1872  1147.8720  0.125214 -400.670422 -400.663047 -400.662102 -400.702096  29.774 -1626.921877 -1636.515234 -1645.404527 -1517.291034
81324    gdb_81325              OC1C2NC1C(=C2)C#N       4.02895    1.137220    1.054610   3.7093   74.76 -0.2517 -0.0595  0.1923  1120.6593  0.115084 -416.774873 -416.767893 -416.766949 -416.806364  27.533 -1543.861648 -1552.813691 -1561.110615 -1440.493345
81325    gdb_81326              OC1C2OC1C(=C2)C#C       4.11668    1.138580    1.053390   0.9756   77.17 -0.2351 -0.0402  0.1949  1132.8160  0.112082 -420.545765 -420.538431 -420.537487 -420.577436  29.279 -1560.969426 -1569.699958 -1577.996882 -1458.074265
81326    gdb_81327              OC1C2OC1C(=C2)C#N       4.01947    1.148030    1.057640   4.9394   70.85 -0.2629 -0.0614  0.2015  1106.2320  0.101093 -436.642608 -436.635251 -436.634306 -436.674582  27.784 -1473.135108 -1480.962028 -1488.665329 -1376.807457
81327    gdb_81328                CC1(C)CC2CC1C2O       2.81432    1.357840    1.227920   1.4851   84.41 -0.2435  0.0735  0.3170  1159.0048  0.206264 -388.280631 -388.271723 -388.270778 -388.313232  36.216 -2157.409827 -2172.261710 -2185.301975 -2001.870427
81328    gdb_81329                CC1(C)CC2OC1C2O       2.93319    1.377340    1.255470   1.5243   77.17 -0.2522  0.0830  0.3352  1113.7430  0.182493 -424.208308 -424.199831 -424.198887 -424.240572  34.334 -1975.693261 -1989.037868 -2000.892768 -1833.057328
81329    gdb_81330                CC1(C)OC2CC1C2O       2.99207    1.398770    1.262790   0.6705   77.76 -0.2285  0.0698  0.2983  1104.0347  0.181988 -424.204438 -424.195728 -424.194784 -424.236980  34.899 -1973.264801 -1986.463198 -1998.318098 -1830.803316
81330    gdb_81331                CC1(O)CC2CC1C2O       2.88231    1.372940    1.247470   1.4920   77.50 -0.2482  0.0730  0.3212  1107.7396  0.182541 -424.211520 -424.202901 -424.201956 -424.243831  35.056 -1977.708820 -1990.964320 -2002.818593 -1835.102380
81331    gdb_81332                CC1(O)CC2OC1C2O       3.01090    1.386130    1.268540   2.6042   70.29 -0.2506  0.0687  0.3193  1067.2579  0.158593 -460.132971 -460.124686 -460.123742 -460.165108  33.284 -1792.085383 -1803.772738 -1814.441646 -1662.484694
81332    gdb_81333              CC1C2CC(C)(C)C1O2       2.37120    1.682190    1.299210   1.7169   84.42 -0.2404  0.0827  0.3231  1112.2998  0.206113 -388.278241 -388.269404 -388.268460 -388.310806  35.756 -2155.910081 -2170.806517 -2183.847409 -2000.348090
81333    gdb_81334              CC1C2CC(C)(O)C1O2       2.40852    1.746150    1.341430   1.6271   77.49 -0.2415  0.0718  0.3134  1054.6096  0.182148 -424.210356 -424.201696 -424.200751 -424.242768  34.755 -1976.978400 -1990.208172 -2002.062444 -1834.435338
81334    gdb_81335              CC1C2CC1C(C)(C)C2       2.77105    1.346390    1.217680   0.1164   92.12 -0.2785  0.0870  0.3655  1214.4368  0.230122 -352.356532 -352.347468 -352.346524 -352.389227  37.177 -2341.371621 -2357.903346 -2372.130230 -2172.776268
81335    gdb_81336              CC1C2CC1C(C)(C)O2       2.92708    1.383940    1.240860   1.4997   85.23 -0.2308  0.0903  0.3211  1163.6258  0.205463 -388.279621 -388.270575 -388.269631 -388.312545  36.169 -2156.776043 -2171.541330 -2184.582222 -2001.439328
81336    gdb_81337              CC1C2CC1C(C)(O)C2       2.84112    1.372670    1.242970   1.1988   85.14 -0.2531  0.0772  0.3303  1161.2092  0.206356 -388.287669 -388.278854 -388.277910 -388.320129  36.076 -2161.826236 -2176.736477 -2189.777369 -2006.198356
81337    gdb_81338               CC1=C(C)C2CC1C2O       2.58666    1.367630    1.133880   1.3896   85.58 -0.2093  0.0294  0.2387  1194.8916  0.182022 -387.070503 -387.061525 -387.060580 -387.103579  34.927 -2025.895236 -2038.926088 -2050.780361 -1884.024864
81338    gdb_81339               CC1=C(C)C2NC1C2O       2.65307    1.382230    1.136180   2.3526   81.78 -0.2099  0.0185  0.2284  1171.4048  0.171446 -403.115697 -403.107056 -403.106112 -403.148584  33.521 -1905.650707 -1918.003849 -1929.265753 -1770.039109
81339    gdb_81340               CC1=C(C)C2OC1C2O       2.70287    1.386980    1.133730   1.8541   77.95 -0.2253  0.0129  0.2381  1157.3879  0.158329 -422.992631 -422.984013 -422.983069 -423.025555  33.054 -1840.696623 -1852.175645 -1862.844553 -1711.845807
81340    gdb_81341               CC1C2CC1C(C)=C2C       2.57342    1.349400    1.116210   0.1530   92.92 -0.2014  0.0337  0.2351  1255.1960  0.205533 -351.142529 -351.133240 -351.132296 -351.175902  36.137 -2207.425432 -2222.038862 -2235.079754 -2052.626492
81341    gdb_81342               CC1C2OC1C(C)=C2C       2.66567    1.367510    1.119930   1.9040   85.19 -0.2141  0.0189  0.2330  1217.5289  0.181286 -387.062293 -387.053162 -387.052218 -387.095623  34.828 -2020.743387 -2033.678230 -2045.533130 -1879.032402
81342    gdb_81343                 CC1=CCC2CC1C2O       2.60621    1.495580    1.189540   1.3450   83.94 -0.2211  0.0276  0.2488  1135.0104  0.184005 -387.092599 -387.084419 -387.083474 -387.124691  33.144 -2039.760675 -2053.292279 -2065.146552 -1897.272834
81343    gdb_81344                 CC1=CCC2OC1C2O       2.65928    1.529730    1.201470   1.2658   76.42 -0.2302  0.0088  0.2390  1095.9147  0.159982 -423.014154 -423.006226 -423.005282 -423.046165  31.583 -1854.202499 -1866.114502 -1876.783410 -1724.778768
81344    gdb_81345               CC1C2CC1C(C)=CC2       2.53003    1.482390    1.180940   0.1915   91.16 -0.2188  0.0315  0.2502  1190.1249  0.207455 -351.167011 -351.158527 -351.157582 -351.199388  34.410 -2222.788108 -2237.906682 -2250.946947 -2067.364169
81345    gdb_81346               CC1C2CC=C(C)C1O2       2.26374    1.612860    1.468270   1.7099   83.00 -0.2258  0.0143  0.2401  1071.3403  0.183285 -387.088371 -387.080033 -387.079089 -387.120756  33.048 -2037.107567 -2050.540025 -2062.394925 -1894.803586
81346    gdb_81347                 NC1=NCC2OC1C2O       2.80046    1.563570    1.252950   2.7890   69.65 -0.2225  0.0182  0.2408  1023.4493  0.137800 -455.123722 -455.116125 -455.115181 -455.155335  30.328 -1625.749062 -1636.090411 -1645.573327 -1508.830330
81347    gdb_81348                CC1C2CC(C2O)C1C       2.34700    1.421550    1.291410   1.5644   84.17 -0.2418  0.0725  0.3143  1158.9756  0.206756 -388.279269 -388.270361 -388.269416 -388.312008  35.841 -2156.555160 -2171.407043 -2184.447308 -2001.102356
81348    gdb_81349                CC1C2CC(C2O)C1O       2.46022    1.450900    1.323960   1.4551   77.46 -0.2488  0.0665  0.3153  1098.0604  0.183389 -424.208676 -424.200075 -424.199131 -424.241164  34.427 -1975.924185 -1989.190980 -2001.045880 -1833.428813
81349    gdb_81350                CC1C2CC1C(C)C2C       2.30788    1.406490    1.282550   0.0123   91.83 -0.2760  0.0877  0.3638  1212.2817  0.230407 -352.355789 -352.346657 -352.345713 -352.388729  36.887 -2340.905382 -2357.394436 -2371.621320 -2172.463768
81350    gdb_81351                CC1C2CC1C(O)C2C       2.38228    1.429440    1.323350   1.2097   84.88 -0.2542  0.0712  0.3253  1152.5940  0.206822 -388.283699 -388.274763 -388.273819 -388.316539  35.688 -2159.335025 -2174.169338 -2187.210230 -2003.945599
81351    gdb_81352                CC1C2CC1C(O)C2O       2.47821    1.437210    1.359570   2.0987   77.27 -0.2552  0.0625  0.3177  1094.0311  0.183986 -424.213385 -424.205037 -424.204093 -424.245716  33.716 -1978.879124 -1992.304679 -2004.159580 -1836.285234
81352    gdb_81353                CC1C2OC(C2O)C1C       2.45477    1.437890    1.288470   1.7105   76.73 -0.2505  0.0701  0.3206  1120.5359  0.183135 -424.204432 -424.195941 -424.194997 -424.236919  33.936 -1973.261036 -1986.596858 -1998.451758 -1830.765038
81353    gdb_81354                CC1C2OC(C2O)C1O       2.55333    1.450510    1.326970   1.5751   69.91 -0.2473  0.0560  0.3033  1063.1165  0.159368 -460.130174 -460.121778 -460.120834 -460.162743  32.836 -1790.330240 -1801.947942 -1812.616850 -1661.000635
81354    gdb_81355                CC1C2OC1C(C)C2C       2.39790    1.422250    1.282580   1.6680   84.32 -0.2390  0.0807  0.3198  1174.0507  0.206221 -388.279714 -388.270753 -388.269809 -388.312582  35.559 -2156.834402 -2171.653027 -2184.693919 -2001.462546
81355    gdb_81356                CC1C2OC1C(O)C2C       2.47371    1.444960    1.324170   1.8210   77.42 -0.2417  0.0600  0.3017  1114.7738  0.182562 -424.206390 -424.197589 -424.196645 -424.239221  34.396 -1974.489699 -1987.630992 -1999.485892 -1832.209563
81356    gdb_81357                CC1C2OC1C(O)C2O       2.58118    1.451310    1.359180   2.0334   70.12 -0.2396  0.0470  0.2866  1058.2520  0.159743 -460.134458 -460.126220 -460.125276 -460.166840  32.454 -1793.018489 -1804.735337 -1815.404245 -1663.571540
81357    gdb_81358                OC1C2CC1C(O)C2O       2.56991    1.458410    1.356480   1.2696   70.17 -0.2470  0.0532  0.3002  1041.7625  0.160414 -460.137631 -460.129515 -460.128571 -460.169809  32.569 -1795.009575 -1806.802979 -1817.471887 -1665.434614
81358    gdb_81359                OC1C2NC1C(O)C2O       2.60824    1.462220    1.360730   3.5651   66.61 -0.2400  0.0438  0.2838  1022.1235  0.149416 -476.179388 -476.171545 -476.170601 -476.211422  31.429 -1672.608297 -1683.683831 -1693.759743 -1549.320349
81359    gdb_81360                OC1C2OC1C(O)C2O       2.64348    1.466730    1.363700   2.6454   62.68 -0.2492  0.0372  0.2863  1006.3235  0.136420 -496.057690 -496.049858 -496.048914 -496.089781  30.955 -1608.512645 -1618.706529 -1628.189445 -1491.998029
81360    gdb_81361               CC1C2CC1C(C)C=C2       2.41716    1.591050    1.260820   0.1908   90.07 -0.2287  0.0221  0.2508  1142.9463  0.207748 -351.160314 -351.151975 -351.151031 -351.192462  34.238 -2218.585680 -2233.795243 -2246.836135 -2063.018041
81361    gdb_81362               CC1C2CC1C(O)C=C2       2.46204    1.604210    1.278360   1.6976   82.69 -0.2391  0.0081  0.2472  1090.5109  0.184310 -387.086143 -387.078034 -387.077090 -387.118157  33.018 -2035.709477 -2049.285634 -2061.140534 -1893.172690
81362    gdb_81363               CC1C2OC1C(C)C=C2       2.51596    1.615160    1.273910   1.6891   82.53 -0.2313  0.0064  0.2377  1101.7582  0.183423 -387.082964 -387.074752 -387.073808 -387.115140  32.912 -2033.714626 -2047.226150 -2059.081050 -1891.279496
81363    gdb_81364               CC1C2OC1C(O)C=C2       2.54963    1.655330    1.303420   1.7639   75.46 -0.2353 -0.0014  0.2339  1044.8810  0.159766 -423.005396 -422.997317 -422.996373 -423.037565  31.807 -1848.706775 -1860.524024 -1871.192932 -1719.382190
81364    gdb_81365                 CC1C=CC2CC1C2O       2.47912    1.612000    1.272610   1.1235   83.01 -0.2293  0.0186  0.2479  1089.0501  0.184216 -387.085986 -387.077931 -387.076987 -387.117896  32.999 -2035.610958 -2049.221001 -2061.075901 -1893.008910
81365    gdb_81366                 CC1C=CC2OC1C2O       2.57185    1.623120    1.282240   1.3664   75.26 -0.2364 -0.0006  0.2357  1051.5830  0.160121 -423.007644 -422.999805 -422.998861 -423.039555  31.468 -1850.117415 -1862.085267 -1872.754175 -1720.630933
81366    gdb_81367               OC1C2CC1C(O)C=C2       2.51207    1.654940    1.302830   2.2236   75.92 -0.2361  0.0078  0.2439  1031.3616  0.160557 -423.009636 -423.001700 -423.000756 -423.041547  31.906 -1851.367413 -1863.274396 -1873.943304 -1721.880931
81367    gdb_81368               OC1C2NC1C(O)C=C2       2.56693    1.660670    1.309860   3.3036   72.07 -0.2279 -0.0047  0.2232  1009.8214  0.149608 -439.051128 -439.043446 -439.042502 -439.082903  30.836 -1728.799845 -1739.977035 -1750.052948 -1605.605396
81368    gdb_81369               OC1C2OC1C(O)C=C2       2.56361    1.688490    1.321620   2.9401   68.47 -0.2368 -0.0042  0.2326   992.1669  0.136073 -458.926277 -458.918441 -458.917496 -458.958245  30.646 -1662.725658 -1672.917659 -1682.399947 -1546.389881
81369    gdb_81370                CC1C2CC1C(C)CC2       2.25112    1.525260    1.203390   0.0886   91.63 -0.2683  0.0829  0.3512  1213.4890  0.231771 -352.367789 -352.359086 -352.358142 -352.400361  35.624 -2348.435490 -2365.193745 -2379.420629 -2179.762953
81370    gdb_81371                CC1C2CC1C(C)CO2       2.33571    1.557080    1.239080   1.4486   84.59 -0.2323  0.0835  0.3157  1157.9289  0.207517 -388.284635 -388.276116 -388.275172 -388.317088  34.324 -2159.922374 -2175.018358 -2188.059250 -2004.290101
81371    gdb_81372                CC1C2CC1C(C)OC2       2.41194    1.563680    1.258880   1.3704   84.98 -0.2393  0.0866  0.3259  1142.8431  0.207142 -388.288564 -388.279851 -388.278907 -388.321768  34.354 -2162.387856 -2177.362104 -2190.402996 -2007.226843
81372    gdb_81373                CC1C2CC1C(O)CC2       2.28971    1.528370    1.209620   1.6209   84.15 -0.2541  0.0707  0.3247  1164.1708  0.208118 -388.293383 -388.284862 -388.283918 -388.325901  34.536 -2165.411822 -2180.506551 -2193.547443 -2009.820338
81373    gdb_81374                CC1C2CC1C(O)CO2       2.39103    1.609050    1.284060   1.5404   77.25 -0.2352  0.0699  0.3051  1089.2164  0.183776 -424.209453 -424.201094 -424.200150 -424.241890  33.221 -1976.411759 -1989.830411 -2001.685312 -1833.884385
81374    gdb_81375                CC1C2CCC(C)C1O2       2.09012    1.642200    1.461680   1.6860   83.81 -0.2323  0.0719  0.3043  1100.1333  0.207688 -388.291263 -388.282643 -388.281698 -388.323910  34.342 -2164.081503 -2179.114109 -2192.154373 -2008.570968
81375    gdb_81376                CC1C2CCC(O)C1O2       2.11104    1.698420    1.499520   1.8533   76.71 -0.2375  0.0663  0.3038  1041.4722  0.184002 -424.216096 -424.207572 -424.206627 -424.248964  33.209 -1980.580301 -1993.895415 -2005.749687 -1838.323384
81376    gdb_81377                CC1C2CN1C(C)CO2       2.32644    1.663420    1.283340   0.4327   81.37 -0.2085  0.0794  0.2878  1111.9516  0.195622 -404.315025 -404.306623 -404.305679 -404.347385  33.644 -2030.388201 -2044.668423 -2057.116319 -1881.074944
81377    gdb_81378                CC1C2COC(C)C1O2       2.19284    1.718090    1.540530   1.3441   77.41 -0.2307  0.0766  0.3073  1032.6090  0.183617 -424.213576 -424.205368 -424.204423 -424.245725  32.705 -1978.998979 -1992.512385 -2004.366657 -1836.290882
81378    gdb_81379                  CC1CCC2CC1C2O       2.28697    1.532640    1.211690   1.5549   84.13 -0.2430  0.0727  0.3157  1162.9880  0.207964 -388.291076 -388.282523 -388.281579 -388.323560  34.675 -2163.964159 -2179.038808 -2192.079700 -2008.351340
81379    gdb_81380                  CC1CCC2OC1C2O       2.38029    1.564380    1.223480   1.3607   76.94 -0.2456  0.0785  0.3241  1119.2288  0.184211 -424.220504 -424.212332 -424.211388 -424.252739  32.889 -1983.346361 -1996.882358 -2008.737258 -1840.692230
81380    gdb_81381                  CC1COC2CC1C2O       2.39477    1.578370    1.247250   0.7432   77.38 -0.2307  0.0734  0.3040  1104.2725  0.183903 -424.208181 -424.199924 -424.198980 -424.240394  33.152 -1975.613568 -1989.096226 -2000.951126 -1832.945631
81381    gdb_81382                  CC1OCC2CC1C2O       2.49486    1.576230    1.273840   1.3943   77.75 -0.2449  0.0777  0.3226  1086.1255  0.183682 -424.213029 -424.204672 -424.203727 -424.245576  33.124 -1978.655731 -1992.075639 -2003.929911 -1836.197383
81382    gdb_81383                  CC1OCC2NC1C2O       2.55692    1.580740    1.280490   0.9588   73.72 -0.2374  0.0787  0.3161  1063.5710  0.172942 -440.256013 -440.247954 -440.247010 -440.288362  31.954 -1857.024407 -1869.742132 -1881.004036 -1720.819186
81383    gdb_81384                  CC1OCC2OC1C2O       2.53330    1.587080    1.273750   0.3372   70.54 -0.2425  0.0817  0.3242  1058.5913  0.159908 -460.139699 -460.131766 -460.130822 -460.171783  31.391 -1796.307263 -1808.215502 -1818.884410 -1666.673317
81384    gdb_81385                OC1C2CC1C(O)CC2       2.38722    1.612680    1.283950   2.1983   77.16 -0.2485  0.0726  0.3211  1077.3720  0.184592 -424.217341 -424.209148 -424.208204 -424.249505  33.238 -1981.361550 -1994.884369 -2006.739269 -1838.662866
81385    gdb_81386                OC1C2CC1C(O)CO2       2.46891    1.646430    1.313870   2.4733   70.33 -0.2368  0.0689  0.3057  1027.9362  0.160299 -460.133057 -460.125057 -460.124113 -460.165072  31.904 -1792.139349 -1804.005544 -1814.674452 -1662.462104
81386    gdb_81387                OC1C2CCC(O)C1O2       2.14543    1.876950    1.581390   2.5001   69.16 -0.2334  0.0458  0.2792   960.3993  0.161492 -460.146130 -460.138394 -460.137449 -460.178023  31.132 -1800.342774 -1812.374631 -1823.042912 -1670.588973
81387    gdb_81388               CC1C2CC(C#C)C1O2       2.68260    1.517530    1.252050   1.3638   80.14 -0.2439  0.0490  0.2929  1068.6126  0.159729 -385.837151 -385.829133 -385.828189 -385.869330  32.002 -1879.807376 -1891.663531 -1902.332439 -1750.745090
81388    gdb_81389               CC1C2CC(C#N)C1O2       2.68802    1.538400    1.267700   2.9350   74.88 -0.2668  0.0290  0.2958  1037.9830  0.149443 -401.945664 -401.937995 -401.937051 -401.977695  29.926 -1799.296089 -1810.482064 -1820.557976 -1676.518305
81389    gdb_81390               CC1C2CC1C(C2)C#C       3.93483    1.113980    1.059130   0.9025   88.57 -0.2520  0.0544  0.3063  1235.1732  0.183559 -349.916080 -349.907774 -349.906830 -349.948521  33.513 -2065.669267 -2079.122432 -2090.977332 -1923.656450
81390    gdb_81391               CC1C2CC1C(C2)C#N       3.94203    1.119810    1.064120   4.3810   83.06 -0.3003  0.0353  0.3356  1205.6730  0.173414 -366.025319 -366.017387 -366.016443 -366.057590  31.353 -1985.613551 -1998.412225 -2009.674129 -1849.871432
81391    gdb_81392               CC1C2CC1C(N2)C#N       4.08227    1.126900    1.073620   5.1436   79.53 -0.2428  0.0305  0.2733  1182.3631  0.161782 -382.058438 -382.050592 -382.049648 -382.090649  30.835 -1857.791850 -1869.755309 -1880.424217 -1728.389454
81392    gdb_81393               CC1C2CC1C(O2)C#C       4.25313    1.130370    1.085530   1.9063   81.49 -0.2430  0.0354  0.2784  1185.2165  0.159129 -385.830860 -385.822758 -385.821814 -385.863171  32.164 -1875.859717 -1887.663161 -1898.332069 -1746.880262
81393    gdb_81394               CC1C2CC1C(O2)C#N       4.26471    1.137230    1.092180   4.8124   76.00 -0.2655  0.0149  0.2804  1155.4725  0.148838 -401.937484 -401.929735 -401.928791 -401.969629  30.107 -1794.163065 -1805.298840 -1815.374752 -1671.456818
81394    gdb_81395               CC1C2CN1C(C2)C#N       3.96222    1.175600    1.102940   4.8833   79.59 -0.2492  0.0204  0.2696  1157.8959  0.161686 -382.051480 -382.043710 -382.042766 -382.083567  30.572 -1853.425643 -1865.436792 -1876.105700 -1723.945436
81395    gdb_81396                 CC1C2CN1CC2C#N       2.95221    1.354720    1.154530   3.5688   79.47 -0.2445  0.0291  0.2735  1122.0804  0.161978 -382.054086 -382.046349 -382.045405 -382.086221  30.452 -1855.060931 -1867.092789 -1877.761697 -1725.610844
81396    gdb_81397               CN1C2CC1C(C2)C#N       4.03375    1.151060    1.097790   4.0468   79.99 -0.2273  0.0345  0.2619  1163.9585  0.161361 -382.053687 -382.045863 -382.044919 -382.085848  30.708 -1854.810555 -1866.787819 -1877.456727 -1725.376784
81397    gdb_81398               OC1C2CC(C#C)C1O2       2.84536    1.523920    1.284260   2.0313   73.32 -0.2434  0.0549  0.2984  1017.5229  0.135816 -421.763050 -421.755165 -421.754220 -421.795197  30.927 -1696.975099 -1707.136979 -1716.619268 -1581.007670
81398    gdb_81399               OC1C2CC(C#N)C1N2       2.87530    1.555330    1.326660   3.9137   71.78 -0.2515  0.0354  0.2869   989.8642  0.138445 -417.992489 -417.984927 -417.983982 -418.024441  29.378 -1680.075026 -1690.438965 -1699.921253 -1563.625044
81399    gdb_81400               OC1C2CC(C#N)C1O2       2.89999    1.561800    1.329920   2.7614   67.86 -0.2685  0.0304  0.2988   972.2736  0.125621 -437.874301 -437.866830 -437.865885 -437.906204  28.736 -1618.181931 -1627.714420 -1636.603713 -1508.438765
81400    gdb_81401               OC1C2CC1C(C2)C#C       4.01467    1.118520    1.065800   1.0904   80.70 -0.2478  0.0493  0.2971  1178.7902  0.159761 -385.839339 -385.831211 -385.830267 -385.871661  32.492 -1881.180366 -1892.967495 -1903.636403 -1752.207813
81401    gdb_81402               OC1C2CC1C(C2)C#N       4.02161    1.124540    1.071230   3.1460   75.37 -0.2665  0.0301  0.2966  1149.3691  0.149599 -401.947883 -401.940136 -401.939192 -401.980021  30.336 -1800.688531 -1811.825561 -1821.901473 -1677.977891
81402    gdb_81403               OC1C2CC1C(N2)C#N       4.16029    1.144770    1.086140   5.4360   72.00 -0.2410  0.0255  0.2666  1120.7640  0.138181 -417.982425 -417.974884 -417.973940 -418.014319  29.607 -1673.759776 -1684.136892 -1693.619808 -1557.273398
81403    gdb_81404               OC1C2CC1C(O2)C#C       4.32964    1.148930    1.098550   1.1738   73.82 -0.2407  0.0301  0.2707  1123.2456  0.135621 -421.754789 -421.747008 -421.746063 -421.786768  30.890 -1691.791247 -1702.018389 -1711.500677 -1575.718397
81404    gdb_81405               OC1C2CC1C(O2)C#N       4.34046    1.156510    1.105820   4.7490   68.47 -0.2606  0.0095  0.2701  1093.5605  0.125303 -437.860876 -437.853449 -437.852504 -437.892686  28.835 -1609.757623 -1619.317722 -1628.207015 -1499.956098
81405    gdb_81406               CC1C2CC(C=O)C1O2       2.55994    1.587080    1.320070   1.9655   74.18 -0.2462 -0.0267  0.2195  1035.0209  0.159343 -423.013550 -423.005447 -423.004503 -423.046385  30.890 -1853.823483 -1865.625673 -1876.294581 -1724.916819
81406    gdb_81407               CC1C2CC1C(C2)C=O       3.76744    1.046250    0.992960   3.1772   83.35 -0.2424 -0.0183  0.2241  1284.1281  0.183663 -387.092678 -387.084374 -387.083430 -387.125728  32.313 -2039.810248 -2053.264041 -2065.118941 -1897.923561
81407    gdb_81408               CC1C2CC1C(O2)C=O       4.17393    1.145680    1.125550   3.6368   75.88 -0.2399 -0.0267  0.2132  1156.7392  0.159155 -423.007956 -422.999907 -422.998962 -423.040613  30.860 -1850.313198 -1862.149273 -1872.817553 -1721.294838
81408    gdb_81409               CC1C2CC1N(C2)C=O       3.95120    1.091300    1.040460   4.5371   81.41 -0.2298  0.0395  0.2693  1231.9149  0.172684 -403.158905 -403.150775 -403.149830 -403.192479  31.269 -1932.764116 -1945.437915 -1956.699191 -1797.583617
81409    gdb_81410               OC1C2CC(C=O)C1O2       2.69378    1.685120    1.354820   2.6649   68.10 -0.2559 -0.0545  0.2014   967.5313  0.136919 -458.947233 -458.939829 -458.938885 -458.979584  28.626 -1675.875736 -1686.338821 -1695.821737 -1559.780296
81410    gdb_81411               OC1C2CC1C(C2)C=O       3.97726    1.130610    1.099220   1.0905   75.28 -0.2478 -0.0251  0.2227  1149.7089  0.159989 -423.018208 -423.010167 -423.009223 -423.050902  31.083 -1856.746420 -1868.587515 -1879.256423 -1727.751278
81411    gdb_81412               OC1C2CC1C(O2)C=O       3.80986    1.159550    1.067580   3.2046   67.89 -0.2407 -0.0336  0.2071  1133.7931  0.135340 -458.933375 -458.925468 -458.924524 -458.966743  29.819 -1667.179716 -1677.327164 -1686.810080 -1551.722453
81412    gdb_81413               OC1C2CC1N(C2)C=O       4.09632    1.098950    1.048270   3.8231   74.01 -0.2304  0.0346  0.2650  1171.9802  0.149170 -439.083595 -439.075796 -439.074852 -439.116876  29.997 -1749.173180 -1760.276952 -1770.352864 -1626.923759
81413    gdb_81414              CC1C2CC1C(C=O)=C2       3.37375    1.169770    1.047430   3.6131   84.65 -0.2449 -0.0565  0.1884  1211.2265  0.160037 -385.876822 -385.868933 -385.867989 -385.909236  30.820 -1904.701286 -1916.638389 -1927.307297 -1775.786464
81414    gdb_81415              CC1C2OC1C(C=O)=C2       3.49035    1.193930    1.058020   3.5246   76.64 -0.2521 -0.0699  0.1822  1167.9898  0.135498 -421.793103 -421.785345 -421.784401 -421.825490  29.602 -1715.833627 -1726.075201 -1735.558117 -1600.016801
81415    gdb_81416              CN1C2CC1C(C=O)=C2       3.47909    1.202140    1.079390   3.6391   81.01 -0.2202 -0.0618  0.1584  1170.0824  0.147696 -401.899742 -401.891930 -401.890986 -401.932077  30.254 -1770.479620 -1781.575862 -1791.651774 -1647.892600
81416    gdb_81417              OC1C2CC1C(C=O)=C2       3.44235    1.190750    1.062210   4.3416   77.84 -0.2457 -0.0580  0.1877  1148.9004  0.136391 -421.804511 -421.796880 -421.795936 -421.836678  29.642 -1722.992249 -1733.313517 -1742.796433 -1607.037371
81417    gdb_81418              OC1C2NC1C(C=O)=C2       3.50154    1.201370    1.069500   3.4142   74.27 -0.2457 -0.0689  0.1768  1124.5637  0.125656 -437.847652 -437.840398 -437.839454 -437.879562  28.273 -1601.459444 -1611.128102 -1620.018022 -1491.720670
81418    gdb_81419              OC1C2OC1C(C=O)=C2       3.47826    1.216440    1.073960   4.5644   70.20 -0.2530 -0.0704  0.1825  1109.2574  0.111634 -457.715311 -457.707665 -457.706721 -457.747724  28.559 -1530.685214 -1539.219336 -1547.516260 -1427.999641
81419    gdb_81420                CC12CC1C1CC2C1O       2.31648    1.963190    1.469860   1.3879   80.91 -0.2461  0.0778  0.3239   995.7701  0.184663 -387.055099 -387.047496 -387.046551 -387.086392  32.327 -2016.229088 -2030.122764 -2041.977037 -1873.239867
81420    gdb_81421                CC12CC1C1OC2C1O       2.37143    2.018920    1.476030   1.9367   74.12 -0.2474  0.0626  0.3100   958.3189  0.159736 -422.978715 -422.970927 -422.969983 -423.010435  31.387 -1831.964207 -1843.964062 -1854.632970 -1702.357871
81421    gdb_81422                CC12CN1C1CC2C1O       2.34417    2.059370    1.536880   2.0052   77.59 -0.2338  0.0879  0.3217   955.8921  0.172935 -403.097492 -403.090110 -403.089166 -403.128607  31.324 -1894.226905 -1907.370081 -1918.631985 -1757.503362
81422    gdb_81423                CC12NC1C1CC2C1O       2.36513    1.962720    1.475250   1.5619   77.46 -0.2279  0.0695  0.2974   975.0898  0.173068 -403.098341 -403.090823 -403.089879 -403.129625  31.613 -1894.759660 -1907.817495 -1919.079399 -1758.142166
81423    gdb_81424                CC12NC1C1NC2C1O       2.37849    2.011050    1.481930   3.0823   74.87 -0.2107  0.0670  0.2777   955.1826  0.160798 -419.127569 -419.119865 -419.118920 -419.159157  31.307 -1764.496322 -1776.548260 -1787.216541 -1634.446964
81424    gdb_81425                CC12NC1C1OC2C1O       2.41114    2.018390    1.485050   3.2317   70.66 -0.2209  0.0583  0.2793   938.5334  0.148029 -439.012725 -439.005022 -439.004078 -439.044440  30.684 -1704.701617 -1715.865630 -1725.941542 -1581.469517
81425    gdb_81426                CC12OC1C1CC2C1O       2.40250    1.947060    1.477580   0.5199   73.37 -0.2540  0.0636  0.3176   960.5246  0.160159 -422.983923 -422.976425 -422.975481 -423.015274  31.029 -1835.232274 -1847.414106 -1858.083014 -1705.394387
81426    gdb_81427                CC12OC1C1NC2C1O       2.41065    2.003100    1.489080   3.8738   70.72 -0.2341  0.0603  0.2944   939.1719  0.147960 -439.013356 -439.005702 -439.004758 -439.044980  30.665 -1705.097575 -1716.292336 -1726.368248 -1581.808372
81427    gdb_81428                CC12OC1C1OC2C1O       2.44572    2.008760    1.491990   3.6601   66.63 -0.2401  0.0500  0.2900   922.7577  0.135176 -458.897369 -458.889724 -458.888779 -458.929109  30.030 -1644.585627 -1654.897483 -1664.379771 -1528.106779
81428    gdb_81429              CC1C2CC1C1(C)CC21       3.14090    1.394010    1.294100   0.1145   88.98 -0.2399  0.0977  0.3377  1133.8845  0.207584 -351.122572 -351.114440 -351.113496 -351.154427  33.973 -2194.902235 -2210.241693 -2223.282585 -2039.150736
81429    gdb_81430              CC1C2CC1C1(C)CN21       3.25722    1.423450    1.312770   1.5071   85.55 -0.2220  0.0958  0.3178  1102.7423  0.195708 -367.161843 -367.153787 -367.152843 -367.193695  33.275 -2070.940970 -2085.438938 -2097.886834 -1921.564962
81430    gdb_81431              CC1C2CC1C1(C)OC21       3.24067    1.398420    1.326260   1.7459   81.40 -0.2445  0.0929  0.3374  1091.6431  0.183250 -387.053555 -387.045610 -387.044666 -387.085345  32.547 -2015.260214 -2028.939282 -2040.794182 -1872.582865
81431    gdb_81432              CC1C2CC1C1(O)CC21       3.21598    1.407430    1.307550   1.2609   81.66 -0.2417  0.0843  0.3260  1082.1755  0.183893 -387.045808 -387.037953 -387.037009 -387.077402  32.863 -2010.398901 -2024.134446 -2035.989346 -1867.598561
81432    gdb_81433              CC1C2OC1C1(C)CC21       3.27517    1.421690    1.308790   1.5592   81.46 -0.2405  0.0928  0.3332  1092.2251  0.183315 -387.045344 -387.037372 -387.036428 -387.077124  32.679 -2010.107737 -2023.769863 -2035.624763 -1867.424113
81433    gdb_81434              CC1C2OC1C1(C)NC21       3.34258    1.421740    1.326130   1.4872   78.12 -0.2282  0.0800  0.3082  1070.2570  0.171640 -403.087918 -403.080054 -403.079110 -403.119655  31.951 -1888.219134 -1901.059851 -1912.321755 -1751.885901
81434    gdb_81435              CC1C2OC1C1(C)OC21       3.38144    1.417630    1.337200   0.2407   73.96 -0.2363  0.0736  0.3099  1053.3432  0.158843 -422.972090 -422.964293 -422.963349 -423.003822  31.307 -1827.806960 -1839.801167 -1850.470075 -1698.208154
81435    gdb_81436              CC1C2OC1C1(O)CC21       3.36328    1.422780    1.319660   2.7584   74.15 -0.2405  0.0764  0.3169  1044.7267  0.159511 -422.965724 -422.958030 -422.957086 -422.997235  31.583 -1823.812238 -1835.871078 -1846.539986 -1694.074752
81436    gdb_81437              CN1C2CC1C1(C)NC21       2.67900    1.734480    1.467990   2.0965   82.35 -0.1915  0.0819  0.2734  1015.4024  0.183692 -383.195168 -383.187047 -383.186103 -383.227472  32.605 -1943.248536 -1956.816535 -1968.671436 -1800.533537
81437    gdb_81438              CN1C2CC1C1(C)OC21       2.68161    1.772290    1.493000   1.6733   78.17 -0.2015  0.0833  0.2847   991.3617  0.170887 -403.082238 -403.074142 -403.073198 -403.114729  31.941 -1884.654883 -1897.350018 -1908.611922 -1748.794792
81438    gdb_81439              OC1C2CC1C1(O)CC21       3.27276    1.422890    1.318630   0.8730   74.09 -0.2470  0.0750  0.3220  1026.9998  0.160215 -422.969895 -422.962279 -422.961335 -423.001265  31.792 -1826.429578 -1838.537364 -1849.206272 -1696.603613
81439    gdb_81440              OC1C2OC1C1(O)CC21       3.42643    1.446390    1.334440   1.1196   66.50 -0.2481  0.0737  0.3218   985.9882  0.136697 -458.894905 -458.887821 -458.886877 -458.925876  29.705 -1643.039445 -1653.703333 -1663.186249 -1526.078043
81440    gdb_81441              CC1C2CC1C1(CC1)C2       3.23041    1.298490    1.209870   0.2459   89.62 -0.2543  0.0962  0.3505  1177.1664  0.207868 -351.135766 -351.127730 -351.126786 -351.167769  33.427 -2203.181589 -2218.581287 -2231.622179 -2047.522961
81441    gdb_81442              CC1C2CC1C1(CC1)O2       3.45109    1.323040    1.241580   1.5760   82.78 -0.2187  0.0911  0.3098  1126.7503  0.183282 -387.054033 -387.046170 -387.045226 -387.085915  32.321 -2015.560163 -2029.290687 -2041.145587 -1872.940545
81442    gdb_81443              CC1C2CC1C1(CO1)C2       3.27626    1.328290    1.227030   1.7732   82.23 -0.2521  0.0903  0.3424  1127.7664  0.183995 -387.062006 -387.054240 -387.053296 -387.093868  31.764 -2020.563292 -2034.354685 -2046.209585 -1877.931124
81443    gdb_81444              CC1C2CC3(CC3)C1O2       2.57662    1.658800    1.347730   1.7313   81.50 -0.2398  0.0875  0.3273  1056.9576  0.183671 -387.057180 -387.049312 -387.048368 -387.089124  32.102 -2017.534934 -2031.262321 -2043.117221 -1874.954221
81444    gdb_81445              CC1C2CC3(CN3)C1O2       2.59449    1.684460    1.363390   1.8403   77.82 -0.2364  0.0752  0.3116  1030.6111  0.172491 -403.098324 -403.090593 -403.089649 -403.130205  31.200 -1894.748993 -1907.673168 -1918.935072 -1758.506121
81445    gdb_81446              CC1C2CC3(CO3)C1O2       2.59649    1.720910    1.382760   0.6161   74.25 -0.2429  0.0791  0.3221  1005.3754  0.159865 -422.981931 -422.974359 -422.973415 -423.013658  30.403 -1833.982276 -1846.117673 -1856.786581 -1704.380332
81446    gdb_81447              OC1C2CC1C1(CC1)C2       3.29618    1.304610    1.219190   1.4491   81.95 -0.2385  0.0724  0.3109  1122.8435  0.184081 -387.059579 -387.051730 -387.050786 -387.091453  32.415 -2019.040328 -2032.779637 -2044.634538 -1876.415690
81447    gdb_81448              OC1C2CC1C1(CC1)O2       3.55761    1.334120    1.259250   0.8399   75.31 -0.2190  0.0672  0.2861  1068.3852  0.159831 -422.978418 -422.970877 -422.969933 -423.009964  31.037 -1831.777837 -1843.932686 -1854.601594 -1702.062314
81448    gdb_81449              OC1C2CC1C1(CO1)C2       3.38853    1.337540    1.242110   2.0344   74.81 -0.2538  0.0710  0.3248  1070.5657  0.160465 -422.986744 -422.979276 -422.978332 -423.018311  30.521 -1837.002477 -1849.203135 -1859.872043 -1707.300132
81449    gdb_81450              OC1C2CC3(CC3)C1O2       2.65389    1.691280    1.381950   1.8748   74.74 -0.2440  0.0653  0.3093  1002.4534  0.160083 -422.984000 -422.976354 -422.975410 -423.015788  30.890 -1835.280592 -1847.369553 -1858.038461 -1705.716927
81450    gdb_81451              OC1C2CC3(CN3)C1O2       2.64319    1.769530    1.424260   2.1242   70.31 -0.2464  0.0642  0.3106   961.2262  0.149482 -439.027399 -439.020128 -439.019184 -439.058819  29.566 -1713.909684 -1725.344781 -1735.420693 -1590.492469
81451    gdb_81452              OC1C2CC3(CO3)C1O2       2.66401    1.779820    1.430140   1.7508   66.75 -0.2530  0.0638  0.3168   943.7693  0.136401 -458.910618 -458.903361 -458.902417 -458.942046  29.096 -1652.899494 -1663.454823 -1672.937739 -1536.224863
81452    gdb_81453                CC1C2CC1C1CC1C2       2.82039    1.509990    1.378810   0.0942   87.85 -0.2507  0.0891  0.3398  1090.1240  0.209135 -351.144600 -351.136945 -351.136000 -351.176028  32.509 -2208.725003 -2224.363783 -2237.404047 -2052.705558
81453    gdb_81454                CC1C2CC1C1CC1O2       2.96714    1.538830    1.426040   1.3894   80.86 -0.2285  0.0869  0.3153  1037.5904  0.184735 -387.059143 -387.051694 -387.050750 -387.090441  31.266 -2018.766734 -2032.757047 -2044.611947 -1875.780651
81454    gdb_81455                CC1C2CC1C1OC1C2       2.86226    1.555370    1.422400   1.7020   80.54 -0.2595  0.0888  0.3483  1036.7585  0.185081 -387.074849 -387.067469 -387.066525 -387.106101  30.838 -2028.622390 -2042.656002 -2054.510902 -1885.607442
81455    gdb_81456                CC1C2CC3CC3C1O2       2.25173    1.879300    1.605000   1.6264   79.98 -0.2365  0.0779  0.3144   987.7365  0.185535 -387.060759 -387.053324 -387.052379 -387.092135  30.974 -2019.780789 -2033.779887 -2045.634159 -1876.843651
81456    gdb_81457                CC1C2CC3NC3C1O2       2.26721    1.937240    1.643240   1.3519   76.88 -0.2349  0.0676  0.3025   957.4498  0.173947 -403.107334 -403.100013 -403.099069 -403.138656  30.168 -1900.402849 -1913.584303 -1924.846207 -1763.809200
81457    gdb_81458                CC1C2CC3OC3C1O2       2.27400    1.981410    1.671770   0.5749   72.87 -0.2444  0.0593  0.3037   932.4017  0.161046 -422.992331 -422.985080 -422.984136 -423.023642  29.464 -1840.508370 -1852.845197 -1863.514105 -1710.645382
81458    gdb_81459                CC1C2CN1C1CC1O2       3.02106    1.607360    1.469580   0.2753   77.60 -0.2069  0.0889  0.2959   998.6035  0.172827 -403.085343 -403.078033 -403.077089 -403.116522  30.543 -1886.603298 -1899.791655 -1911.053559 -1749.919916
81459    gdb_81460                CC1C2CN3CC3C1O2       2.31526    1.912580    1.621960   2.5638   77.04 -0.2187  0.0711  0.2898   960.3518  0.173515 -403.092996 -403.085662 -403.084717 -403.124347  30.143 -1891.405625 -1904.578921 -1915.840198 -1754.830174
81460    gdb_81461                OC1C2CC1C1CC1C2       2.90917    1.528620    1.388050   1.3513   80.59 -0.2472  0.0800  0.3271  1035.9987  0.185635 -387.069310 -387.061934 -387.060990 -387.100481  31.290 -2025.146618 -2039.182739 -2051.037639 -1882.080841
81461    gdb_81462                OC1C2CC1C1CC1O2       3.06584    1.559380    1.437180   0.2066   73.61 -0.2295  0.0711  0.3006   983.0714  0.161271 -422.983264 -422.976122 -422.975178 -423.014251  30.011 -1834.818746 -1847.223971 -1857.892879 -1704.752445
81462    gdb_81463                OC1C2CC1C1CN1C2       3.04403    1.530640    1.410540   1.5361   77.45 -0.2205  0.0752  0.2957  1007.1313  0.173750 -403.103183 -403.095934 -403.094989 -403.134270  30.423 -1897.798059 -1911.024694 -1922.285970 -1761.056945
81463    gdb_81464                OC1C2CC1C1OC1C2       2.95424    1.575600    1.432650   1.9225   73.25 -0.2531  0.0763  0.3294   982.8694  0.161506 -422.999221 -422.992086 -422.991142 -423.030266  29.676 -1844.831907 -1857.241525 -1867.910433 -1714.802002
81464    gdb_81465                OC1C2CC1N1CC1C2       2.96519    1.578500    1.419440   2.5170   77.37 -0.2195  0.0743  0.2938  1001.4123  0.173644 -403.103788 -403.096504 -403.095560 -403.134902  30.526 -1898.177702 -1911.382374 -1922.644278 -1761.453531
81465    gdb_81466                OC1C2CC3CC3C1O2       2.31302    1.944290    1.669760   1.8205   73.19 -0.2394  0.0593  0.2987   927.9874  0.161793 -422.992252 -422.984992 -422.984048 -423.023495  29.824 -1840.458797 -1852.789976 -1863.458884 -1710.553138
81466    gdb_81467                OC1C2CC3NC3C1O2       2.32924    2.035530    1.732210   3.0323   69.30 -0.2411  0.0569  0.2980   888.5854  0.151379 -439.045830 -439.039312 -439.038367 -439.076359  27.691 -1725.475302 -1737.382913 -1747.458198 -1601.498977
81467    gdb_81468                OC1C2CC3OC3C1O2       2.34086    2.058600    1.748420   1.8223   65.37 -0.2525  0.0461  0.2986   869.3683  0.138447 -458.927252 -458.920740 -458.919796 -458.957810  27.254 -1663.337479 -1674.360302 -1683.843218 -1546.116915
81468    gdb_81469                OC1C2CN3CC3C1O2       2.37168    1.987470    1.690000   3.0585   70.32 -0.2169  0.0534  0.2703   899.9612  0.149824 -439.024980 -439.017850 -439.016905 -439.056134  28.969 -1712.391740 -1723.915315 -1733.990600 -1588.807607
81469    gdb_81470                CC1C2CC1C1CC2C1       3.23959    1.498900    1.432780   0.0911   88.19 -0.2662  0.0914  0.3576  1058.5204  0.210305 -351.100841 -351.093701 -351.092757 -351.131835  31.213 -2181.265837 -2197.227784 -2210.268676 -2024.974053
81470    gdb_81471                CC1C2CC1C1CC2O1       3.34120    1.544700    1.467310   1.3927   80.72 -0.2362  0.0753  0.3116  1008.5331  0.186107 -387.031485 -387.024606 -387.023662 -387.062257  29.760 -2001.411090 -2015.759083 -2027.613983 -1858.094937
81471    gdb_81472                CC1C2OC1C1CC2C1       3.42014    1.535880    1.474550   1.5116   80.84 -0.2369  0.0757  0.3126  1008.8785  0.185984 -387.034834 -387.027964 -387.027019 -387.065564  29.745 -2003.512618 -2017.866259 -2029.720531 -1860.170109
81472    gdb_81473                CC1C2OC1C1CC2O1       3.51945    1.581760    1.506060   0.0597   73.43 -0.2221  0.0555  0.2777   960.9082  0.161532 -422.962150 -422.955462 -422.954518 -422.992775  28.446 -1821.569521 -1834.259635 -1844.928543 -1691.276062
81473    gdb_81474                CN1C2CC1C1CC2O1       2.73273    2.015540    1.656610   1.4516   77.47 -0.1952  0.0565  0.2517   913.9320  0.173724 -403.059224 -403.052217 -403.051273 -403.090661  29.125 -1870.213391 -1883.591883 -1894.853787 -1733.691905
81474    gdb_81475                OC1C2CC1C1CC2C1       3.29334    1.520190    1.452800   1.5694   80.45 -0.2427  0.0755  0.3182  1001.9965  0.186662 -387.026678 -387.019777 -387.018833 -387.057426  30.142 -1998.394654 -2012.728842 -2024.583742 -1855.063441
81475    gdb_81476                OC1C2CC1C1CC2O1       3.43262    1.566600    1.497520   1.1935   73.16 -0.2362  0.0716  0.3077   949.9323  0.162423 -422.957962 -422.951342 -422.950398 -422.988453  28.674 -1818.941513 -1831.674298 -1842.343206 -1688.563968
81476    gdb_81477                OC1C2NC1C1CC2O1       3.51683    1.584710    1.512380   3.0780   69.51 -0.2238  0.0528  0.2766   925.8884  0.151374 -439.003551 -438.997317 -438.996373 -439.033738  27.386 -1698.944849 -1711.030673 -1721.106585 -1574.753916
81477    gdb_81478                OC1C2OC1C1CC2C1       3.48365    1.557970    1.497470   1.6318   73.16 -0.2519  0.0649  0.3168   952.4329  0.162984 -422.962032 -422.955667 -422.954723 -422.992309  28.064 -1821.495475 -1834.388275 -1845.057183 -1690.983643
81478    gdb_81479                OC1C2OC1C1CC2O1       3.58629    1.604340    1.529580   1.6142   65.85 -0.2341  0.0451  0.2792   905.3188  0.138447 -458.887989 -458.881791 -458.880847 -458.918182  26.815 -1638.699593 -1649.919454 -1659.402370 -1521.249988
81479    gdb_81480                CC1C2CC1C1CCC21       2.95794    1.473610    1.386490   0.0511   88.23 -0.2730  0.0922  0.3651  1090.5056  0.209164 -351.133764 -351.126269 -351.125325 -351.165146  31.890 -2201.925316 -2217.664497 -2230.705389 -2045.877005
81480    gdb_81481                CC1C2CC1C1OCC21       3.05738    1.516870    1.415760   1.7271   80.91 -0.2427  0.0857  0.3283  1037.1621  0.185604 -387.057840 -387.050658 -387.049714 -387.089017  30.047 -2017.949090 -2032.106948 -2043.961848 -1874.887078
81481    gdb_81482                CC1C2OC1C1CCC21       3.11992    1.476090    1.396960   1.6491   80.66 -0.2426  0.0837  0.3262  1052.3172  0.184981 -387.055684 -387.048370 -387.047425 -387.086975  30.540 -2016.596180 -2030.671207 -2042.525480 -1873.605705
81482    gdb_81483                CC1C2OC1C1OCC21       3.22455    1.519070    1.424700   1.2878   73.35 -0.2441  0.0698  0.3139  1000.0178  0.161325 -422.977479 -422.970464 -422.969519 -423.008581  28.735 -1831.188606 -1843.673525 -1854.341806 -1701.194469
81483    gdb_81484                OC1C2CC1C1CCC21       3.02516    1.486270    1.402750   1.5997   80.60 -0.2436  0.0733  0.3169  1037.1630  0.185571 -387.057311 -387.050038 -387.049094 -387.088501  30.812 -2017.617138 -2031.717892 -2043.572792 -1874.563283
81484    gdb_81485                OC1C2CC1C1OCC21       3.19315    1.517370    1.437770   0.6174   73.52 -0.2433  0.0761  0.3193   982.7059  0.162046 -422.982611 -422.975718 -422.974774 -423.013496  28.857 -1834.408982 -1846.970458 -1857.639366 -1704.278676
81485    gdb_81486                OC1C2OC1C1CCC21       3.21562    1.486150    1.416130   1.7370   73.09 -0.2523  0.0741  0.3264   998.1186  0.162013 -422.980716 -422.973899 -422.972955 -423.011579  28.843 -1833.219853 -1845.829019 -1856.497927 -1703.075741
81486    gdb_81487                OC1C2OC1C1OCC21       3.32462    1.530340    1.444590   1.7551   65.88 -0.2521  0.0570  0.3091   946.2171  0.138153 -458.901525 -458.894963 -458.894019 -458.932250  27.140 -1647.193555 -1658.185002 -1667.667918 -1530.077785
81487    gdb_81488               CC1(C#C)C2CC1C2O       2.21370    1.942070    1.188050   1.8287   82.31 -0.2492  0.0340  0.2833  1066.4506  0.158116 -385.799784 -385.791322 -385.790378 -385.832145  34.101 -1856.359247 -1867.936788 -1878.605696 -1727.411168
81488    gdb_81489               CC1(C#C)C2NC1C2O       2.21016    1.963710    1.187070   0.6752   78.88 -0.2461  0.0290  0.2752  1048.3284  0.146576 -401.838059 -401.829747 -401.828803 -401.870275  33.282 -1731.772983 -1742.555470 -1752.631382 -1609.111289
81489    gdb_81490               CC1(C#C)C2OC1C2O       2.21543    1.964970    1.183220   2.0629   74.76 -0.2506  0.0222  0.2728  1034.9373  0.133356 -421.716187 -421.707868 -421.706924 -421.748454  32.958 -1667.568144 -1677.457686 -1686.940602 -1551.676017
81490    gdb_81491               CC1(C#N)C2CC1C2O       2.28549    1.946240    1.213670   4.7104   76.80 -0.2708  0.0338  0.3046  1034.4484  0.147276 -401.904266 -401.895835 -401.894891 -401.936856  32.465 -1773.318471 -1784.026285 -1794.102197 -1650.891465
81491    gdb_81492               CC1(C#N)C2NC1C2O       2.27245    1.966430    1.209390   4.3461   73.63 -0.2587  0.0278  0.2866  1018.5158  0.135482 -417.941060 -417.932702 -417.931757 -417.973623  31.801 -1647.802866 -1657.667307 -1667.149596 -1531.736291
81492    gdb_81493               CC1(C#N)C2OC1C2O       2.27388    1.963120    1.201940   3.1941   69.56 -0.2648  0.0211  0.2860  1007.2373  0.122515 -437.818334 -437.810074 -437.809130 -437.850769  31.357 -1583.062135 -1592.099520 -1600.989440 -1473.652803
81493    gdb_81494               CC1C2CC1C2(C)C#C       3.48008    1.237970    1.035500   0.7491   90.16 -0.2495  0.0508  0.3002  1229.0796  0.181137 -349.869778 -349.860701 -349.859757 -349.902841  35.878 -2036.614345 -2049.583701 -2061.438601 -1894.991839
81494    gdb_81495               CC1C2CC1C2(C)C#N       3.46750    1.250990    1.043710   4.2805   84.38 -0.2961  0.0325  0.3286  1199.2796  0.170948 -365.979496 -365.970761 -365.969817 -366.012429  33.757 -1956.859206 -1969.153990 -1980.415894 -1821.532498
81495    gdb_81496               CC1C2CC1C2(N)C#N       3.58813    1.251820    1.053770   3.1813   81.05 -0.2640  0.0292  0.2932  1172.3214  0.160116 -382.027493 -382.018957 -382.018013 -382.060147  33.233 -1838.373584 -1849.904062 -1860.572970 -1709.249175
81496    gdb_81497               CC1C2CC1C2(O)C#C       3.68437    1.243400    1.052450   0.9940   82.92 -0.2512  0.0373  0.2885  1180.1200  0.157586 -385.800002 -385.791263 -385.790319 -385.832687  34.588 -1856.496044 -1867.899765 -1878.568673 -1727.751278
81497    gdb_81498               CC1C2CC1C2(O)C#N       3.66884    1.254530    1.059990   3.5063   77.27 -0.2872  0.0188  0.3059  1151.3879  0.147315 -401.907132 -401.898771 -401.897827 -401.939616  32.486 -1775.116912 -1785.868651 -1795.944563 -1652.623390
81498    gdb_81499               CC1C2CN1C2(C)C#C       3.57821    1.271160    1.065550   1.6680   86.94 -0.2258  0.0331  0.2589  1189.6727  0.169361 -365.894686 -365.885655 -365.884711 -365.927861  35.154 -1903.640168 -1915.749209 -1927.011113 -1768.465317
81499    gdb_81500               CC1C2CN1C2(C)C#N       3.56816    1.284240    1.073920   4.5173   81.16 -0.2466  0.0137  0.2603  1160.5627  0.159045 -382.002443 -381.993746 -381.992801 -382.035476  33.109 -1822.654484 -1834.083933 -1844.752213 -1693.767900
81500    gdb_81501               CC1C2NC1C2(C)C#N       3.46688    1.275050    1.053620   3.7950   81.07 -0.2529  0.0227  0.2756  1174.6999  0.159283 -382.016459 -382.007807 -382.006862 -382.049321  33.123 -1831.449650 -1842.907337 -1853.575617 -1702.455762
81501    gdb_81502               CC1C2NC1C2(N)C#N       3.59651    1.272370    1.062320   2.9165   77.88 -0.2521  0.0200  0.2720  1148.8420  0.148425 -398.064146 -398.055674 -398.054729 -398.096766  32.612 -1712.769500 -1723.450958 -1733.526243 -1590.001129
81502    gdb_81503               CC1C2NC1C2(O)C#C       3.69699    1.262020    1.060120   1.8507   79.71 -0.2400  0.0271  0.2671  1156.6520  0.146042 -401.838020 -401.829360 -401.828415 -401.870671  33.869 -1731.748510 -1742.312624 -1752.387908 -1609.359782
81503    gdb_81504               CC1C2NC1C2(O)C#N       3.68212    1.273220    1.067660   2.8519   74.21 -0.2586  0.0081  0.2667  1128.5633  0.135655 -417.943753 -417.935464 -417.934520 -417.976197  31.822 -1649.492748 -1659.400487 -1668.883403 -1533.351499
81504    gdb_81505               CC1C2OC1C2(C)C#C       3.52927    1.270800    1.051630   2.1116   82.84 -0.2436  0.0436  0.2872  1186.9970  0.156286 -385.785298 -385.776332 -385.775388 -385.818283  34.816 -1847.269152 -1858.530428 -1869.199336 -1718.712638
81505    gdb_81506               CC1C2OC1C2(C)C#N       3.52673    1.282870    1.059950   5.2380   77.23 -0.2631  0.0240  0.2871  1158.0194  0.146091 -401.893831 -401.885219 -401.884275 -401.926651  32.704 -1766.770415 -1777.364649 -1787.440561 -1644.487736
81506    gdb_81507               CC1C2OC1C2(N)C#N       3.64709    1.282250    1.068950   4.2941   73.91 -0.2592  0.0209  0.2801  1131.9089  0.135264 -417.941141 -417.932696 -417.931752 -417.973759  32.181 -1647.853694 -1657.663542 -1667.146458 -1531.821633
81507    gdb_81508               CC1C2OC1C2(O)C#C       3.76041    1.268170    1.064630   1.5075   75.85 -0.2461  0.0296  0.2757  1141.1639  0.132703 -421.714549 -421.705857 -421.704913 -421.747290  33.533 -1666.540285 -1676.195766 -1685.678682 -1550.945597
81508    gdb_81509               CC1C2OC1C2(O)C#N       3.74614    1.280580    1.073140   4.1151   70.37 -0.2674  0.0095  0.2769  1112.5042  0.122461 -437.820216 -437.811937 -437.810993 -437.852683  31.417 -1584.243107 -1593.268569 -1602.158489 -1474.853855
81509    gdb_81510               CN1C2CC1C2(C)C#C       3.12636    1.414990    1.107880   0.8091   87.19 -0.2063  0.0401  0.2463  1144.6526  0.168515 -365.885794 -365.876606 -365.875662 -365.919740  35.418 -1898.060358 -1910.070880 -1921.332784 -1763.369316
81510    gdb_81511               CN1C2CC1C2(C)C#N       3.11334    1.433850    1.118220   3.6032   81.35 -0.2245  0.0199  0.2444  1114.7693  0.158196 -381.994825 -381.985900 -381.984955 -382.029060  33.342 -1817.874120 -1829.160497 -1839.828778 -1689.741802
81511    gdb_81512               CN1C2CC1C2(N)C#N       3.19544    1.449740    1.135860   2.4493   78.00 -0.2185  0.0179  0.2364  1084.3559  0.147147 -398.044120 -398.035336 -398.034392 -398.077899  32.951 -1700.203005 -1710.688680 -1720.764592 -1578.161917
81512    gdb_81513               CN1C2CC1C2(O)C#C       3.25877    1.435690    1.131720   1.8079   80.27 -0.2069  0.0287  0.2356  1095.7631  0.144831 -401.819642 -401.810754 -401.809810 -401.852746  34.275 -1720.216150 -1730.637192 -1740.713104 -1598.111683
81513    gdb_81514               CN1C2CC1C2(O)C#N       3.25950    1.446330    1.139450   2.4879   74.62 -0.2247  0.0094  0.2341  1068.6183  0.134522 -417.925757 -417.917262 -417.916318 -417.958610  32.203 -1638.200096 -1647.978569 -1657.461485 -1522.315499
81514    gdb_81515               NC1(C#C)C2OC1C2O       2.25228    1.975900    1.193550   2.0339   71.13 -0.2433  0.0185  0.2617  1007.5045  0.122633 -437.761555 -437.753481 -437.752537 -437.793544  32.375 -1547.432801 -1556.586903 -1565.476823 -1437.743601
81515    gdb_81516               NC1(C#N)C2CC1C2O       2.31489    1.956370    1.223980   3.6580   73.42 -0.2641  0.0306  0.2946  1008.1081  0.136431 -417.952109 -417.943855 -417.942911 -417.984470  31.929 -1654.736213 -1664.665915 -1674.148831 -1538.542881
81516    gdb_81517               NC1(C#N)C2NC1C2O       2.31040    1.977320    1.218790   4.5817   70.15 -0.2496  0.0252  0.2747   991.9672  0.124832 -433.986622 -433.978584 -433.977640 -434.018761  31.184 -1527.789260 -1536.965324 -1545.855244 -1417.833995
81517    gdb_81518               NC1(C#N)C2OC1C2O       2.31278    1.973210    1.211340   3.3288   66.15 -0.2572  0.0175  0.2747   980.7654  0.111712 -453.863133 -453.855122 -453.854178 -453.895278  30.821 -1462.569739 -1470.874193 -1479.171117 -1359.355804
81518    gdb_81519               NC1C2OC1C2(O)C#N       3.77402    1.293330    1.081180   3.7429   67.04 -0.2507  0.0077  0.2584  1077.7453  0.111861 -453.866237 -453.858221 -453.857277 -453.898402  30.832 -1464.517527 -1472.818844 -1481.115768 -1361.316142
81519    gdb_81520               OC1C2CC1C2(O)C#C       3.74408    1.263560    1.067440   1.8667   75.11 -0.2485  0.0350  0.2834  1116.8353  0.134079 -421.727246 -421.718777 -421.717833 -421.759663  33.379 -1674.507767 -1684.303182 -1693.786098 -1558.709766
81520    gdb_81521               OC1C2CC1C2(O)C#N       3.72760    1.275890    1.075680   3.9729   69.68 -0.2740  0.0163  0.2903  1088.0718  0.123822 -437.833914 -437.825844 -437.824900 -437.866098  31.248 -1592.838725 -1601.995336 -1610.885256 -1483.271889
81521    gdb_81522               OC1C2NC1C2(O)C#C       3.73667    1.286380    1.075480   3.1587   71.74 -0.2499  0.0197  0.2696  1092.3379  0.123056 -437.767765 -437.759681 -437.758737 -437.799910  31.986 -1551.329632 -1560.477459 -1569.367379 -1441.738323
81522    gdb_81523               OC1C2NC1C2(O)C#N       3.72066    1.298310    1.083380   1.4130   66.48 -0.2716  0.0002  0.2719  1064.5202  0.112603 -453.872761 -453.865039 -453.864095 -453.904710  29.970 -1468.611396 -1477.097200 -1485.394124 -1365.274469
81523    gdb_81524               OC1C2OC1C2(O)C#C       3.80768    1.288650    1.077850   2.1921   68.03 -0.2558  0.0201  0.2759  1079.0759  0.109710 -457.641851 -457.633710 -457.632765 -457.674121  31.690 -1484.588403 -1492.811908 -1501.108205 -1381.813096
81524    gdb_81525               OC1C2OC1C2(O)C#N       3.79165    1.301390    1.086440   2.5759   62.79 -0.2809 -0.0004  0.2805  1050.8732  0.099400 -473.746616 -473.738875 -473.737930 -473.778623  29.614 -1401.725212 -1409.310540 -1417.013841 -1305.162244
81525    gdb_81526               CC1(C=O)C2CC1C2O       2.27676    1.890090    1.233780   3.9448   76.48 -0.2313 -0.0002  0.2311  1044.1370  0.157844 -422.974383 -422.965913 -422.964969 -423.006998  33.043 -1829.245838 -1840.817732 -1851.486640 -1700.201123
81526    gdb_81527               CC1(C=O)C2NC1C2O       2.26310    1.908570    1.229620   4.0469   73.28 -0.2381 -0.0071  0.2310  1028.1660  0.146103 -439.010558 -439.002115 -439.001171 -439.043243  32.417 -1703.341805 -1714.041461 -1724.117373 -1580.718389
81527    gdb_81528               CC1(C=O)C2OC1C2O       2.25058    1.949600    1.250870   1.1170   68.97 -0.2411 -0.0146  0.2266  1003.2263  0.132990 -458.890107 -458.881616 -458.880672 -458.922926  32.062 -1640.028657 -1649.809640 -1659.292556 -1524.226891
81528    gdb_81529               CC1C2CC1C2(C)C=O       3.17317    1.273060    1.059850   2.6693   83.84 -0.2426 -0.0199  0.2227  1210.5768  0.181104 -387.045011 -387.035896 -387.034952 -387.078694  34.630 -2009.898777 -2022.843660 -2034.698560 -1868.409303
81529    gdb_81530               CC1C2CC1C2(O)C=O       3.97756    1.167060    1.016240   2.4268   77.76 -0.2588 -0.0401  0.2188  1201.4015  0.158589 -422.982020 -422.973706 -422.972762 -423.014632  32.658 -1834.038125 -1845.707909 -1856.376817 -1704.991526
81530    gdb_81531               CC1C2CN1C2(C)C=O       3.22445    1.318210    1.095880   3.6978   80.56 -0.2322 -0.0261  0.2061  1168.5678  0.169368 -403.068710 -403.059707 -403.058763 -403.102379  33.869 -1876.165941 -1888.291925 -1899.553829 -1741.045056
81531    gdb_81532               CC1C2NC1C2(O)C=O       3.22625    1.345420    1.079240   2.3254   73.50 -0.2314 -0.0457  0.1857  1133.6725  0.146098 -439.013270 -439.004634 -439.003690 -439.046382  32.720 -1705.043609 -1715.622156 -1725.698068 -1582.688140
81532    gdb_81533               CC1C2OC1C2(C)C=O       3.88307    1.167520    1.004920   3.0770   76.92 -0.2335 -0.0254  0.2081  1214.1783  0.156792 -422.965729 -422.956836 -422.955891 -422.999157  33.489 -1823.815375 -1835.121833 -1845.790113 -1695.280824
81533    gdb_81534               CC1C2OC1C2(O)C=O       4.14845    1.180900    1.027230   1.5472   70.38 -0.2501 -0.0445  0.2056  1161.2986  0.133796 -458.901994 -458.893837 -458.892893 -458.934437  31.463 -1647.487856 -1657.478427 -1666.961343 -1531.450147
81534    gdb_81535               CN1C2CC1C2(C)C=O       2.93194    1.437410    1.141680   2.5163   81.26 -0.2093 -0.0239  0.1854  1126.0806  0.168753 -403.061288 -403.052269 -403.051325 -403.094905  34.028 -1871.508569 -1883.624513 -1894.886417 -1736.355054
81535    gdb_81536               CN1C2CC1C2(O)C=O       3.11171    1.427370    1.106610   1.5146   74.62 -0.2134 -0.0498  0.1636  1102.4072  0.145872 -439.001379 -438.992977 -438.992033 -439.034408  32.259 -1697.581900 -1708.307284 -1718.383196 -1575.174347
81536    gdb_81537               OC1C2CC1C2(O)C=O       4.08868    1.180980    1.030100   1.8867   70.35 -0.2615 -0.0403  0.2212  1136.4654  0.135128 -458.910373 -458.902365 -458.901420 -458.942642  31.410 -1652.745754 -1662.829824 -1672.312113 -1536.598859
81537    gdb_81538               OC1C2NC1C2(O)C=O       3.23998    1.383470    1.097240   2.1826   65.99 -0.2444 -0.0512  0.1932  1066.9841  0.123192 -474.943797 -474.935769 -474.934825 -474.976340  30.753 -1525.115444 -1534.297783 -1543.187703 -1415.517859
81538    gdb_81539               OC1C2OC1C2(O)C=O       4.22852    1.195570    1.038650   0.9626   63.15 -0.2621 -0.0489  0.2132  1098.2795  0.110745 -494.829413 -494.821792 -494.820848 -494.861389  29.664 -1465.609393 -1474.158576 -1482.455500 -1362.393575
81539    gdb_81540                CC1C2CC1C21CCC1       3.78383    1.200300    1.052830   0.1040   90.39 -0.2758  0.0947  0.3705  1253.7965  0.206955 -351.095856 -351.087533 -351.086589 -351.128524  33.640 -2178.137705 -2193.357308 -2206.398200 -2022.896371
81540    gdb_81541                CC1C2CC1C21CCO1       4.00797    1.229680    1.080840   1.6359   83.12 -0.2330  0.0965  0.3295  1194.7020  0.183211 -387.025058 -387.016950 -387.016006 -387.057675  32.002 -1997.378090 -2010.954874 -2022.809774 -1855.219691
81541    gdb_81542                CC1C2CC1C21COC1       3.95460    1.187520    1.043180   2.0484   82.65 -0.2410  0.0808  0.3217  1214.4927  0.183110 -387.014620 -387.006483 -387.005539 -387.047289  31.860 -1990.828151 -2004.386738 -2016.241638 -1848.702382
81542    gdb_81543                CC1C2CN1C21COC1       4.07066    1.227320    1.080070   2.6088   79.24 -0.2342  0.0739  0.3081  1169.5552  0.171402 -403.042848 -403.034855 -403.033911 -403.075293  31.160 -1859.937304 -1872.697072 -1883.958976 -1724.048347
81543    gdb_81544                CC1C2OC1C21CCC1       4.02907    1.194070    1.055860   1.8447   83.13 -0.2309  0.0845  0.3155  1220.9473  0.182319 -387.011271 -387.003080 -387.002136 -387.043836  32.544 -1988.726623 -2002.251325 -2014.106225 -1846.535594
81544    gdb_81545                CC1C2OC1C21CCO1       4.26200    1.222250    1.080420   3.3846   75.99 -0.2360  0.0758  0.3117  1165.1212  0.158514 -422.935155 -422.927214 -422.926269 -422.967603  30.856 -1804.629915 -1816.533761 -1827.202042 -1675.480405
81545    gdb_81546                CC1C2OC1C21COC1       4.24055    1.175820    1.041600   1.9845   75.49 -0.2429  0.0733  0.3162  1185.0074  0.158552 -422.928434 -422.920435 -422.919491 -422.961074  30.719 -1800.412427 -1812.279877 -1822.948786 -1671.383399
81546    gdb_81547                CN1C2CC1C21CCO1       2.96869    1.582370    1.194930   1.9853   80.09 -0.2119  0.0832  0.2951  1082.9525  0.171097 -403.046737 -403.038708 -403.037764 -403.079255  31.398 -1862.377686 -1875.114864 -1886.376768 -1726.534538
81547    gdb_81548                CN1C2CC1C21COC1       2.94124    1.531570    1.159610   0.8247   79.35 -0.2148  0.0750  0.2898  1095.9773  0.170981 -403.035937 -403.027927 -403.026983 -403.068420  31.242 -1855.600589 -1868.349689 -1879.611593 -1719.735478
81548    gdb_81549                OC1C2CC1C21CCC1       3.85947    1.211360    1.062280   1.5230   82.42 -0.2489  0.0734  0.3223  1192.4508  0.183429 -387.022645 -387.014617 -387.013673 -387.055011  32.453 -1995.863911 -2009.490896 -2021.345796 -1853.548007
81549    gdb_81550                OC1C2CC1C21CCO1       4.10104    1.238710    1.088940   0.7989   75.18 -0.2326  0.0667  0.2993  1135.1647  0.159676 -422.950066 -422.942248 -422.941303 -422.982429  30.817 -1813.986702 -1825.967731 -1836.636012 -1684.783854
81550    gdb_81551                OC1C2CC1C21COC1       4.04276    1.196380    1.051050   1.9588   74.82 -0.2452  0.0634  0.3086  1154.2752  0.159602 -422.940751 -422.932902 -422.931958 -422.973151  30.662 -1808.141456 -1820.103032 -1830.771940 -1678.961825
81551    gdb_81552                OC1C2NC1C21CCO1       4.33149    1.229000    1.089790   2.6104   71.80 -0.2377  0.0703  0.3080  1117.6554  0.148779 -438.989811 -438.982340 -438.981396 -439.021982  29.458 -1690.322876 -1701.632471 -1711.708383 -1567.376920
81552    gdb_81553                OC1C2NC1C21COC1       4.25621    1.185820    1.050010   1.0699   71.42 -0.2519  0.0593  0.3112  1137.3808  0.148651 -438.979138 -438.971645 -438.970700 -439.011360  29.314 -1683.625472 -1694.921262 -1704.996546 -1560.711519
81553    gdb_81554                OC1C2OC1C21CCC1       4.14677    1.203620    1.066690   1.9790   75.25 -0.2469  0.0676  0.3146  1158.9504  0.159406 -422.939502 -422.931856 -422.930912 -422.971607  30.687 -1807.357697 -1819.446658 -1830.115566 -1677.992951
81554    gdb_81555                OC1C2OC1C21CCO1       4.39459    1.231270    1.090630   2.8011   68.13 -0.2426  0.0553  0.2979  1104.4926  0.135414 -458.861627 -458.854183 -458.853239 -458.893728  29.093 -1622.157201 -1632.595185 -1642.078101 -1505.904883
81555    gdb_81556                OC1C2OC1C21COC1       4.37509    1.183120    1.050490   0.3362   67.78 -0.2535  0.0565  0.3099  1124.1629  0.135522 -458.856017 -458.848530 -458.847586 -458.888293  28.912 -1618.636875 -1629.047877 -1638.530793 -1502.494372
81556    gdb_81557               CC(=O)C1C2CC1C2O       3.12247    1.189680    1.027940   2.1698   76.29 -0.2361 -0.0109  0.2252  1215.9477  0.158072 -422.988963 -422.980205 -422.979261 -423.022937  32.839 -1838.394920 -1849.786090 -1860.454998 -1710.202988
81557    gdb_81558               CC(=O)C1C2NC1C2O       3.27136    1.141200    1.073410   3.5399   72.84 -0.2321 -0.0036  0.2285  1189.3386  0.146331 -439.023062 -439.014405 -439.013460 -439.057078  32.170 -1711.188178 -1721.753547 -1731.828831 -1589.399976
81558    gdb_81559               CC(=O)C1C2OC1C2O       3.30244    1.184170    1.028570   2.9013   69.13 -0.2371 -0.0136  0.2235  1178.0517  0.133401 -458.899304 -458.890718 -458.889773 -458.933301  31.758 -1645.799857 -1655.521227 -1665.003515 -1530.737297
81559    gdb_81560               CC(=O)N1C2CC1C2O       2.70540    1.512220    1.334550   3.0468   73.24 -0.2371  0.0073  0.2444  1038.3217  0.146700 -439.042780 -439.034365 -439.033421 -439.076001  31.789 -1723.561400 -1734.278626 -1744.354538 -1601.274329
81560    gdb_81561               CC1C2CC1C2C(C)=O       3.05873    1.165890    1.032140   2.4519   83.66 -0.2364 -0.0128  0.2235  1275.9174  0.181527 -387.059788 -387.050687 -387.049743 -387.094167  34.170 -2019.171477 -2032.125146 -2043.980046 -1878.118749
81561    gdb_81562               CC1C2CC1C2C(N)=O       3.09304    1.187530    1.047720   3.2746   79.95 -0.2384  0.0282  0.2666  1232.3587  0.171303 -403.131542 -403.122619 -403.121675 -403.165727  33.836 -1915.593587 -1927.769771 -1939.031675 -1780.796496
81562    gdb_81563               CC1C2CC1N2C(C)=O       4.12292    1.060240    0.989220   3.7146   81.37 -0.2273  0.0196  0.2469  1285.7617  0.169767 -403.111145 -403.102140 -403.101196 -403.145145  33.499 -1902.794286 -1914.919015 -1926.180919 -1767.881106
81563    gdb_81564               CC1C2CC1N2C(N)=O       4.32872    1.076630    1.005730   3.3680   77.21 -0.2301  0.0440  0.2740  1241.0897  0.159881 -419.176278 -419.167822 -419.166877 -419.209308  32.685 -1795.061658 -1806.641709 -1817.309990 -1665.917168
81564    gdb_81565               CC1C2CN1C2C(C)=O       2.97019    1.187790    1.130920   1.6342   79.94 -0.2368 -0.0190  0.2178  1213.3201  0.169595 -403.085375 -403.076328 -403.075384 -403.119803  33.525 -1886.623379 -1898.721752 -1909.983656 -1751.978773
81565    gdb_81566               CC1C2CN1C2C(N)=O       3.28968    1.221440    1.035480   4.2221   77.04 -0.2274  0.0163  0.2437  1206.4748  0.159459 -419.154008 -419.145059 -419.144115 -419.188497  33.201 -1781.087033 -1792.357722 -1803.026630 -1652.858078
81566    gdb_81567        CC1C2C[NH+]1C2C([O-])=O       3.10622    1.270240    1.118700  10.5424   73.50 -0.1921  0.0200  0.2121  1140.6805  0.148139 -439.005365 -438.997222 -438.996277 -439.038506  30.734 -1700.083151 -1710.971059 -1721.046344 -1577.745879
81567    gdb_81568       CC1C2[NH2+]C1C2C([O-])=O       3.27886    1.219760    0.995120  12.8547   75.79 -0.1812 -0.0033  0.1779  1199.9521  0.147424 -438.999252 -438.990946 -438.990002 -439.033169  31.246 -1696.247188 -1707.032813 -1717.108725 -1574.396863
81568    gdb_81569               CC1C2OC1C2C(C)=O       3.29686    1.148440    1.004350   1.7601   76.34 -0.2363 -0.0251  0.2113  1254.8148  0.156780 -422.974127 -422.965159 -422.964215 -423.008477  33.119 -1829.085196 -1840.344590 -1851.013498 -1701.129208
81569    gdb_81570               CC1C2OC1C2C(N)=O       3.44901    1.168220    0.987600   2.8524   73.08 -0.2377  0.0129  0.2506  1222.4898  0.146678 -439.046297 -439.037459 -439.036514 -439.080775  32.743 -1725.768349 -1736.220139 -1746.295424 -1604.270057
81570    gdb_81571               CN1C2CC1C2C(C)=O       2.65211    1.354750    1.226670   2.4857   80.83 -0.2172 -0.0134  0.2039  1138.2017  0.169026 -403.080068 -403.071100 -403.070156 -403.113912  33.646 -1883.293188 -1895.441135 -1906.703039 -1748.282117
81571    gdb_81572               CN1C2CC1C2C(N)=O       2.70964    1.380760    1.244690   3.3383   76.75 -0.2134  0.0278  0.2412  1099.5550  0.158734 -419.151622 -419.142685 -419.141741 -419.185431  33.426 -1779.589796 -1790.868015 -1801.536923 -1650.934136
81572    gdb_81573        C[NH+]1C2CC1C2C([O-])=O       2.78060    1.493550    1.344760  10.5733   72.39 -0.1825  0.0127  0.1952  1021.9282  0.148396 -438.997210 -438.988966 -438.988022 -439.030810  30.517 -1694.965815 -1705.790345 -1715.866257 -1572.916569
81573    gdb_81574               NC(=O)C1C2CC1C2O       3.23291    1.203340    1.025360   3.8918   72.81 -0.2368  0.0277  0.2645  1182.6593  0.147825 -439.060499 -439.051815 -439.050871 -439.094588  32.535 -1734.680232 -1745.228658 -1755.304570 -1612.937838
81574    gdb_81575               NC(=O)C1C2NC1C2O       3.29269    1.229290    0.998340   5.0744   70.00 -0.2307  0.0305  0.2612  1167.7430  0.136994 -455.098751 -455.090605 -455.089661 -455.132136  31.103 -1610.079535 -1620.076381 -1629.559297 -1494.272749
81575    gdb_81576               NC(=O)C1C2OC1C2O       3.37934    1.229180    1.001100   3.8387   65.74 -0.2363  0.0230  0.2593  1149.9321  0.123780 -474.975483 -474.967309 -474.966365 -475.008873  30.887 -1544.998694 -1554.089417 -1562.979337 -1435.932610
81576    gdb_81577               NC(=O)N1C2CC1C2O       2.76175    1.574770    1.306920   3.4035   69.45 -0.2343  0.0278  0.2621  1009.3101  0.136837 -455.108383 -455.100574 -455.099630 -455.140530  30.898 -1616.123702 -1626.332018 -1635.814934 -1499.540060
81577    gdb_81578       [NH3+]C1C2CC1C2C([O-])=O       3.29950    1.234980    1.011100  15.6361   75.09 -0.1584 -0.0322  0.1262  1176.1610  0.148532 -438.980256 -438.972133 -438.971188 -439.013560  30.866 -1684.327027 -1695.227486 -1705.302771 -1562.092039
81578    gdb_81579       [NH3+]C1C2NC1C2C([O-])=O       3.64690    1.208730    1.016120  14.2816   70.49 -0.1634 -0.0124  0.1510  1150.4952  0.137193 -455.031270 -455.023587 -455.022642 -455.064098  29.492 -1567.734600 -1578.021983 -1587.504271 -1451.578292
81579    gdb_81580       [NH3+]C1C2OC1C2C([O-])=O       3.68419    1.212850    1.017680  14.3982   66.90 -0.1699 -0.0241  0.1457  1133.4241  0.123955 -474.903473 -474.895764 -474.894820 -474.936313  29.347 -1499.811771 -1509.194286 -1518.084206 -1390.400557
81580    gdb_81581       OC1C2[NH2+]C1C2C([O-])=O       3.47858    1.222270    1.022810  12.0302   67.30 -0.1824  0.0026  0.1850  1132.0398  0.124142 -474.930942 -474.922910 -474.921966 -474.965157  29.938 -1517.048816 -1526.228645 -1535.118565 -1408.500426
81581    gdb_81582                CC1C2CC1C2C1CC1       3.28472    1.148610    0.992390   0.1968   90.02 -0.2681  0.0951  0.3632  1314.6135  0.207022 -351.086942 -351.078427 -351.077482 -351.120391  33.881 -2172.544090 -2187.643211 -2200.683476 -2017.792840
81582    gdb_81583                CC1C2CC1C2C1CO1       3.24308    1.216120    1.038720   1.4660   83.12 -0.2606  0.0967  0.3573  1236.9383  0.183038 -387.010282 -387.002003 -387.001059 -387.043562  32.161 -1988.106017 -2001.575497 -2013.430397 -1846.363656
81583    gdb_81584                CC1C2CC1C2N1CC1       3.41549    1.187310    1.026150   1.0577   87.13 -0.2208  0.0958  0.3166  1263.9786  0.195199 -367.122227 -367.113888 -367.112944 -367.155380  32.996 -2046.081573 -2060.401956 -2072.849852 -1897.521955
81584    gdb_81585                CC1C2CN1C2C1CN1       3.44130    1.204730    1.049220   2.1579   83.10 -0.2306  0.0776  0.3081  1229.0599  0.184415 -383.155424 -383.147194 -383.146250 -383.188519  32.059 -1918.308818 -1931.808419 -1943.663319 -1776.090178
81585    gdb_81586                CC1C2CN1C2C1CO1       3.18875    1.286620    1.097030   1.6390   79.79 -0.2264  0.0856  0.3120  1178.5891  0.171558 -403.036284 -403.028160 -403.027216 -403.069235  31.384 -1855.818334 -1868.495899 -1879.757803 -1720.246898
81586    gdb_81587                CC1C2OC1C2C1CC1       3.46418    1.136890    0.989680   2.0375   82.39 -0.2328  0.0815  0.3143  1281.6147  0.182375 -387.002460 -386.994096 -386.993151 -387.035623  32.806 -1983.197641 -1996.613784 -2008.468056 -1841.381862
81587    gdb_81588                CC1C2OC1C2C1CO1       3.38250    1.208200    1.040270   1.6726   75.60 -0.2384  0.0839  0.3223  1200.8678  0.158406 -422.925742 -422.917611 -422.916667 -422.958972  31.055 -1798.723173 -1810.507792 -1821.176700 -1670.064375
81588    gdb_81589                CC1C2OC1C2N1CC1       3.62232    1.170170    1.019750   2.0294   79.60 -0.2310  0.0774  0.3084  1234.3715  0.170431 -403.037471 -403.029227 -403.028283 -403.070609  31.931 -1856.563188 -1869.165451 -1880.427355 -1721.109095
81589    gdb_81590                CN1C2CC1C2N1CC1       2.95781    1.308990    1.103730   2.0944   85.33 -0.1938  0.0949  0.2887  1195.4244  0.182712 -383.146746 -383.138433 -383.137489 -383.179790  32.441 -1912.863295 -1926.310813 -1938.165713 -1770.612652
81590    gdb_81591                OC1C2CC1C2C1CC1       3.38551    1.156760    1.003250   1.4043   82.29 -0.2507  0.0759  0.3265  1255.2718  0.183475 -387.014564 -387.006363 -387.005419 -387.047537  32.709 -1990.793010 -2004.311437 -2016.166337 -1848.858005
81591    gdb_81592                OC1C2CC1C2C1CO1       3.33787    1.228370    1.053780   3.0373   75.42 -0.2510  0.0745  0.3254  1177.0058  0.159540 -422.937559 -422.929610 -422.928666 -422.970467  30.945 -1806.138447 -1818.037273 -1828.706181 -1677.277591
81592    gdb_81593                OC1C2CC1C2N1CC1       3.61024    1.183130    1.035540   2.1591   79.60 -0.2241  0.0793  0.3034  1206.4946  0.171641 -403.050037 -403.041953 -403.041009 -403.083030  31.794 -1864.448466 -1877.151130 -1888.413034 -1728.903384
81593    gdb_81594                OC1C2CC1N2C1CC1       4.93387    1.013770    0.977070   0.9595   80.01 -0.2030  0.0742  0.2773  1269.6595  0.170880 -403.039334 -403.031189 -403.030244 -403.072159  32.332 -1857.732237 -1870.396624 -1881.657900 -1722.081734
81594    gdb_81595                OC1C2NC1C2N1CC1       3.69438    1.183430    1.035410   2.6425   76.00 -0.2325  0.0783  0.3109  1186.4208  0.160742 -419.089673 -419.082009 -419.081065 -419.122109  30.425 -1740.716241 -1752.793279 -1763.462187 -1611.199011
81595    gdb_81596                OC1C2OC1C2C1CC1       3.60998    1.145200    1.003830   2.0261   74.76 -0.2492  0.0685  0.3176  1219.4452  0.159400 -422.931792 -422.923963 -422.923019 -422.964580  30.961 -1802.519603 -1814.493729 -1825.162637 -1673.583446
81596    gdb_81597                OC1C2OC1C2C1CN1       3.62985    1.168930    1.022890   1.8268   71.22 -0.2519  0.0552  0.3070  1181.2582  0.148362 -438.970497 -438.962865 -438.961921 -439.002936  29.931 -1678.203167 -1689.411733 -1699.487645 -1555.425384
81597    gdb_81598                OC1C2OC1C2C1CO1       3.52346    1.222460    1.060730   2.8061   67.97 -0.2553  0.0672  0.3225  1136.8029  0.135505 -458.854837 -458.847295 -458.846351 -458.887442  29.167 -1617.896415 -1628.272903 -1637.755819 -1501.960362
81598    gdb_81599                OC1C2OC1C2N1CC1       3.76983    1.179490    1.033770   2.0683   71.97 -0.2379  0.0619  0.2998  1172.6243  0.147560 -438.965946 -438.958283 -438.957339 -438.998422  30.073 -1675.347374 -1686.536487 -1696.612399 -1552.592808
81599    gdb_81600                 CC1C2CC1C2CC#C       3.63556    0.942320    0.894210   0.7822   89.29 -0.2563  0.0594  0.3157  1410.2094  0.182049 -349.868787 -349.859933 -349.858988 -349.902597  34.537 -2035.992484 -2049.101774 -2060.956047 -1894.838727
81600    gdb_81601                 CC1C2CC1C2CC#N       3.65718    0.944090    0.893060   4.1704   84.19 -0.3046  0.0391  0.3437  1380.8999  0.171894 -365.977926 -365.969460 -365.968515 -366.011552  32.391 -1955.874017 -1968.337601 -1979.598877 -1820.982172
81601    gdb_81602                 CC1C2CC1N2CC#C       4.52356    0.927810    0.883270   1.4595   86.61 -0.2195  0.0493  0.2687  1391.6536  0.169576 -365.893324 -365.884552 -365.883608 -365.926981  34.003 -1902.785501 -1915.057067 -1926.318971 -1767.913109
81602    gdb_81603                 CC1C2CC1N2CC#N       4.61847    0.919490    0.875910   4.7087   81.55 -0.2393  0.0282  0.2675  1371.0731  0.159361 -382.001577 -381.993178 -381.992234 -382.035095  31.886 -1822.111061 -1833.727508 -1844.396416 -1693.528819
81603    gdb_81604                 CC1C2CN1C2CC#N       4.05036    0.932920    0.884190   3.4671   80.85 -0.2425  0.0311  0.2736  1365.6871  0.160151 -382.003107 -381.994691 -381.993746 -382.036829  31.701 -1823.071150 -1834.676929 -1845.345209 -1694.616920
81604    gdb_81605                 CC1C2OC1C2CC#C       3.83926    0.934850    0.894070   1.6652   81.68 -0.2389  0.0515  0.2903  1376.9309  0.157350 -385.783878 -385.775150 -385.774206 -385.817697  33.428 -1846.378089 -1857.788713 -1868.457621 -1718.344918
81605    gdb_81606                 CC1C2OC1C2CC#N       3.88048    0.933280    0.889700   3.8273   76.75 -0.2540  0.0305  0.2845  1350.8221  0.147109 -401.891853 -401.883500 -401.882556 -401.925502  31.326 -1765.529202 -1776.285961 -1786.361873 -1643.766728
81606    gdb_81607                 CN1C2CC1C2CC#N       2.91994    1.206130    1.052240   3.5663   80.43 -0.2175  0.0329  0.2504  1200.2944  0.159488 -381.993583 -381.985094 -381.984150 -382.027539  31.853 -1817.094754 -1828.654725 -1839.323633 -1688.787361
81607    gdb_81608                 OC1C2CC1C2CC#C       3.75973    0.944730    0.899880   1.4762   81.36 -0.2557  0.0552  0.3109  1351.2449  0.158522 -385.795784 -385.787219 -385.786274 -385.829324  33.349 -1853.849211 -1865.362119 -1876.030399 -1725.640965
81608    gdb_81609                 OC1C2CC1C2CC#N       3.78923    0.945420    0.897880   3.9631   76.35 -0.2682  0.0346  0.3028  1322.9547  0.148341 -401.904357 -401.896176 -401.895232 -401.937707  31.220 -1773.375575 -1784.240265 -1794.316177 -1651.425475
81609    gdb_81610                 OC1C2CC1N2CC#C       4.64945    0.936560    0.891490   1.5007   78.80 -0.2225  0.0459  0.2684  1325.0013  0.146136 -401.820108 -401.811650 -401.810706 -401.853397  32.724 -1720.508569 -1731.199440 -1741.275352 -1598.520192
81610    gdb_81611                 OC1C2CC1N2CC#N       4.66623    1.023480    0.934100   3.8967   73.56 -0.2380  0.0215  0.2595  1231.2817  0.135881 -417.924908 -417.916761 -417.915817 -417.958112  30.789 -1637.667341 -1647.664186 -1657.147103 -1522.002999
81611    gdb_81612                 OC1C2NC1C2CC#N       4.01927    0.931990    0.893460   3.1882   73.08 -0.2650  0.0289  0.2939  1308.2839  0.137393 -417.943776 -417.935984 -417.935039 -417.976800  29.821 -1649.507180 -1659.726792 -1669.209081 -1533.729887
81612    gdb_81613                 OC1C2OC1C2CC#C       4.02463    0.936000    0.901170   1.4588   73.85 -0.2546  0.0467  0.3013  1316.7226  0.134395 -421.712628 -421.704446 -421.703502 -421.745990  31.568 -1665.334840 -1675.310351 -1684.793267 -1550.129835
81613    gdb_81614                 OC1C2OC1C2CC#N       4.07354    0.933570    0.895910   3.0871   69.01 -0.2708  0.0253  0.2961  1291.5269  0.124147 -437.819916 -437.812114 -437.811170 -437.853060  29.474 -1584.054854 -1593.379638 -1602.269558 -1475.090426
81614    gdb_81615                 CC1C2CC1C2CC=O       3.42410    0.923110    0.844790   2.6834   84.35 -0.2472 -0.0192  0.2280  1446.4704  0.181948 -387.046662 -387.037789 -387.036844 -387.081274  33.307 -2010.934794 -2024.031535 -2035.885807 -1870.028276
81615    gdb_81616                 CC1C2CC1C2NC=O       4.28657    0.925700    0.840890   3.8804   82.52 -0.2455  0.0306  0.2761  1413.5924  0.171722 -403.122880 -403.114243 -403.113298 -403.157335  32.610 -1910.158104 -1922.513756 -1933.775033 -1775.530440
81616    gdb_81617                 CC1C2CC1C2OC=N       3.83489    0.952750    0.856650   3.1778   83.10 -0.2565  0.0241  0.2806  1413.7319  0.171118 -403.094391 -403.085745 -403.084801 -403.128545  32.426 -1892.281000 -1904.631005 -1915.892909 -1757.464456
81617    gdb_81618                 CC1C2CC1C2OC=O       4.09240    0.911660    0.821950   3.9234   78.72 -0.2774  0.0091  0.2865  1424.5460  0.158835 -422.997673 -422.989168 -422.988224 -423.032356  31.471 -1843.860523 -1855.410454 -1866.079362 -1716.113496
81618    gdb_81619                 CC1C2CC1N2CC=O       5.10447    0.816920    0.796440   3.2806   81.57 -0.2299 -0.0206  0.2093  1493.8090  0.169248 -403.074104 -403.065259 -403.064314 -403.108418  32.970 -1879.550725 -1891.775855 -1903.037132 -1744.834583
81619    gdb_81620                 CC1C2CN1C2CC=O       3.29946    0.999140    0.896110   3.7597   80.67 -0.2323 -0.0185  0.2137  1366.6812  0.170189 -403.072596 -403.063797 -403.062852 -403.107217  32.637 -1878.604441 -1890.858437 -1902.119714 -1744.080944
81620    gdb_81621                 CC1C2OC1C2CC=O       3.64709    0.909690    0.840330   1.9154   77.06 -0.2447 -0.0270  0.2176  1416.9588  0.157234 -422.961740 -422.953009 -422.952064 -422.996224  32.234 -1821.312242 -1832.720356 -1843.388636 -1693.440341
81621    gdb_81622                 CC1C2OC1C2NC=O       4.60901    0.913270    0.835060   4.4415   75.13 -0.2514  0.0207  0.2721  1387.2085  0.146858 -439.036439 -439.027943 -439.026999 -439.070468  31.534 -1719.582365 -1730.248763 -1740.324675 -1597.802321
81622    gdb_81623                 CC1C2OC1C2OC=N       4.25756    0.916610    0.832380   1.5114   75.89 -0.2532  0.0167  0.2699  1406.7480  0.146352 -439.007847 -438.999320 -438.998376 -439.042121  31.333 -1701.640628 -1712.287573 -1722.363485 -1580.014324
81623    gdb_81624                 CC1C2OC1C2OC=O       4.43962    0.892290    0.812180   2.0738   71.30 -0.2609 -0.0009  0.2599  1401.3963  0.134054 -458.910758 -458.902402 -458.901458 -458.944782  30.381 -1652.987345 -1662.853042 -1672.335958 -1537.941728
81624    gdb_81625                 CN1C2CC1C2CC=O       3.06042    1.026410    0.880640   2.1395   81.61 -0.2120 -0.0245  0.1875  1361.2344  0.169322 -403.063029 -403.054071 -403.053127 -403.098045  32.903 -1872.601063 -1884.755284 -1896.017188 -1738.325432
81625    gdb_81626                 CN1C2CC1C2NC=O       3.06487    1.172870    0.961860   2.9589   79.06 -0.2162  0.0235  0.2397  1252.2006  0.159344 -419.141007 -419.132409 -419.131465 -419.175171  32.052 -1772.928788 -1784.419733 -1795.088641 -1644.495894
81626    gdb_81627                 CN1C2CC1C2OC=N       3.29728    1.116330    0.930060   3.1775   80.45 -0.2125  0.0194  0.2320  1291.4868  0.158578 -419.113739 -419.105071 -419.104127 -419.148148  32.020 -1755.817873 -1767.264892 -1777.933800 -1627.538718
81627    gdb_81628                 CN1C2CC1C2OC=O       3.32674    1.097130    0.914710   3.2415   75.77 -0.2197  0.0016  0.2213  1279.1936  0.146350 -439.016883 -439.008420 -439.007476 -439.050848  31.027 -1707.310799 -1717.997905 -1728.073817 -1585.490595
81628    gdb_81629                 OC1C2CC1C2CC=O       4.10190    0.862050    0.811980   2.5701   76.90 -0.2506 -0.0232  0.2274  1427.5334  0.158462 -422.973148 -422.964560 -422.963616 -423.007605  32.106 -1828.470865 -1839.968712 -1850.637620 -1700.582020
81629    gdb_81630                 OC1C2CC1C2NC=O       4.40051    0.931430    0.846690   2.5350   74.59 -0.2509  0.0257  0.2767  1349.7577  0.148070 -439.049441 -439.041046 -439.040102 -439.084399  31.475 -1727.741237 -1738.471014 -1748.546926 -1606.544149
81630    gdb_81631                 OC1C2CC1C2OC=N       4.17567    0.935930    0.850960   2.7493   75.67 -0.2563  0.0227  0.2790  1366.3523  0.147629 -439.021905 -439.013553 -439.012609 -439.055843  31.198 -1710.462150 -1721.218909 -1731.294821 -1588.625002
81631    gdb_81632                 OC1C2CC1C2OC=O       4.37091    0.907070    0.826420   3.1029   71.15 -0.2715  0.0068  0.2783  1364.7226  0.135388 -458.925224 -458.917056 -458.916112 -458.959092  30.212 -1662.064891 -1672.048559 -1681.531475 -1546.921382
81632    gdb_81633                 OC1C2CC1N2CC=O       5.24919    0.823370    0.805030   3.5837   73.82 -0.2329 -0.0226  0.2103  1422.4746  0.145833 -439.000713 -438.992196 -438.991252 -439.034644  31.675 -1697.163979 -1707.817199 -1717.893111 -1575.322439
81633    gdb_81634                 OC1C2NC1C2NC=O       4.67167    0.920980    0.843320   1.4258   71.14 -0.2573  0.0184  0.2757  1334.4711  0.137172 -455.089267 -455.081304 -455.080360 -455.122870  30.059 -1604.128240 -1614.239920 -1623.722836 -1488.458251
81634    gdb_81635                 OC1C2NC1C2OC=N       4.32235    0.926950    0.845620   4.3443   72.26 -0.2604  0.0147  0.2751  1353.0887  0.136425 -455.059650 -455.051643 -455.050699 -455.093364  29.924 -1585.543306 -1595.627375 -1605.110291 -1469.942970
81635    gdb_81636                 OC1C2NC1C2OC=O       4.55003    0.897040    0.819630   4.0365   67.75 -0.2675 -0.0020  0.2656  1352.9136  0.124188 -474.962525 -474.954709 -474.953765 -474.996056  28.941 -1536.867432 -1546.182804 -1555.072724 -1427.889827
81636    gdb_81637                 OC1C2OC1C2CC=O       3.83518    0.907350    0.844310   2.2913   69.37 -0.2571 -0.0316  0.2255  1358.5818  0.134313 -458.890182 -458.882005 -458.881061 -458.924178  30.377 -1640.075720 -1650.053741 -1659.536657 -1525.012532
81637    gdb_81638                 OC1C2OC1C2NC=O       4.79666    0.917460    0.841460   2.8423   67.31 -0.2629  0.0153  0.2782  1322.6410  0.123926 -474.964190 -474.956233 -474.955288 -474.997810  29.713 -1537.912235 -1547.139127 -1556.028420 -1428.990478
81638    gdb_81639                 OC1C2OC1C2OC=N       4.50675    0.914460    0.835540   2.9826   68.26 -0.2662  0.0122  0.2784  1348.8160  0.123230 -474.935050 -474.927029 -474.926085 -474.969036  29.576 -1519.626623 -1528.813354 -1537.703274 -1410.934534
81639    gdb_81640                 OC1C2OC1C2OC=O       4.67721    0.892770    0.817310   2.6895   63.70 -0.2759 -0.0061  0.2698  1340.2806  0.111002 -494.837693 -494.829887 -494.828943 -494.871148  28.589 -1470.805167 -1479.238261 -1487.535185 -1368.517435
81640    gdb_81641               CC1=CC2CC(C1)C2O       2.55362    1.491870    1.379150   1.7320   83.43 -0.2311  0.0135  0.2446  1084.3251  0.184425 -387.097959 -387.089952 -387.089008 -387.129887  32.843 -2043.124123 -2056.764286 -2068.619187 -1900.533371
81641    gdb_81642               CC1=CC2OC(C1)C2O       2.61724    1.516850    1.391810   1.9166   75.98 -0.2378 -0.0030  0.2348  1043.1627  0.160172 -423.018314 -423.010490 -423.009546 -423.050216  31.426 -1856.812936 -1868.790200 -1879.459108 -1727.320806
81642    gdb_81643               CC1=NC2CC(O1)C2O       2.67891    1.646490    1.483020   1.4626   71.54 -0.2386  0.0113  0.2499   983.6748  0.148907 -439.088180 -439.080453 -439.079509 -439.120057  30.500 -1752.050309 -1763.199261 -1773.275173 -1628.919865
81643    gdb_81644               CC1C2CC(C)=CC1O2       2.53706    1.488560    1.352230   1.8311   83.24 -0.2270  0.0102  0.2372  1102.3180  0.183314 -387.088594 -387.080308 -387.079364 -387.120917  33.044 -2037.247502 -2050.712590 -2062.567490 -1894.904615
81644    gdb_81645               CC1C2CC1C=C(C)C2       3.41250    1.192940    1.128660   0.2500   91.52 -0.2196  0.0274  0.2469  1244.4650  0.207417 -351.166659 -351.158180 -351.157236 -351.199019  34.463 -2222.567225 -2237.688936 -2250.729828 -2067.132618
81645    gdb_81646               CC1C2CC1N=C(C)O2       3.65814    1.276510    1.217790   1.6028   79.37 -0.2363  0.0244  0.2608  1136.5880  0.172079 -403.159061 -403.150914 -403.149969 -403.191332  32.026 -1932.862007 -1945.525139 -1956.786415 -1796.863864
81646    gdb_81647               NC1=NC2CC(O1)C2O       2.69331    1.684020    1.520070   2.3985   68.22 -0.2252  0.0381  0.2633   944.1499  0.138548 -455.145695 -455.138345 -455.137401 -455.176990  30.005 -1639.537317 -1650.033660 -1659.516576 -1522.419038
81647    gdb_81648                CC1C2CC1C=CC=C2       2.77483    1.580130    1.306260   0.5546   89.09 -0.2046 -0.0268  0.1779  1077.6940  0.185593 -349.958248 -349.950591 -349.949647 -349.989760  31.663 -2092.130066 -2105.990485 -2117.845385 -1949.534294
81648    gdb_81649                CC1C2OC1C=CC=C2       2.93863    1.602280    1.317550   1.6691   81.99 -0.2188 -0.0460  0.1728  1037.8985  0.161249 -385.880002 -385.872535 -385.871591 -385.911455  30.217 -1906.696764 -1918.898677 -1929.567585 -1777.178907
81649    gdb_81650                OC1C2CC1C=CC=C2       2.84848    1.602400    1.312790   1.1390   81.77 -0.2074 -0.0308  0.1765  1024.6198  0.162085 -385.882316 -385.874926 -385.873981 -385.913626  30.422 -1908.148820 -1920.399051 -1931.067331 -1778.541229
81650    gdb_81651                OC1C2OC1C=CC=C2       2.96906    1.626580    1.332840   2.4451   74.63 -0.2211 -0.0503  0.1707   984.9900  0.137549 -421.800758 -421.793533 -421.792589 -421.832012  29.058 -1720.637208 -1731.213245 -1740.696161 -1604.109414
81651    gdb_81652                 CC1C2CC1C=CCC2       2.68813    1.497970    1.229190   0.3100   90.12 -0.2276  0.0234  0.2510  1148.3639  0.208697 -351.158484 -351.150325 -351.149381 -351.190584  33.427 -2217.437338 -2232.759853 -2245.800745 -2061.839579
81652    gdb_81653                 CC1C2CC1C=CCO2       2.78094    1.556750    1.273720   1.1506   83.31 -0.2329  0.0150  0.2480  1088.2620  0.184162 -387.075334 -387.067329 -387.066385 -387.107366  32.213 -2028.926732 -2042.568150 -2054.423050 -1886.401241
81653    gdb_81654                 CC1C2CC1N=COC2       2.75449    1.581170    1.318160   2.4471   79.35 -0.2385  0.0293  0.2677  1052.9782  0.173188 -403.146522 -403.138621 -403.137677 -403.178854  30.886 -1924.993672 -1937.811170 -1949.073074 -1789.033807
81654    gdb_81655                 CC1C2CCC=CC1O2       2.21344    1.735690    1.601810   1.5915   82.26 -0.2359  0.0099  0.2458  1017.3335  0.184910 -387.084611 -387.076760 -387.075815 -387.116479  31.790 -2034.748133 -2048.486188 -2060.340460 -1892.119730
81655    gdb_81656                 OC1C2CC1C=CCC2       2.74711    1.517530    1.238610   0.9946   82.95 -0.2274  0.0196  0.2470  1093.0233  0.185192 -387.083655 -387.075786 -387.074842 -387.115505  32.188 -2034.148235 -2047.874994 -2059.729894 -1891.508536
81656    gdb_81657                 OC1C2CC1C=CCO2       2.85526    1.576670    1.282780   0.4337   75.83 -0.2337  0.0116  0.2453  1033.3326  0.160679 -422.999499 -422.991781 -422.990837 -423.031255  30.968 -1845.006354 -1857.050135 -1867.719043 -1715.422608
81657    gdb_81658                 OC1C2CC1N=COC2       2.83330    1.600230    1.323150   1.2107   72.26 -0.2389  0.0249  0.2638  1000.0186  0.149685 -439.070900 -439.063302 -439.062358 -439.102893  29.632 -1741.206953 -1752.436854 -1762.512766 -1618.149301
81658    gdb_81659                 OC1C2CCC=CC1O2       2.22690    1.817250    1.666540   1.3056   75.01 -0.2450 -0.0044  0.2406   955.4786  0.161816 -423.014688 -423.007321 -423.006377 -423.046130  30.081 -1854.537589 -1866.801624 -1877.470532 -1724.756805
81659    gdb_81660               CC1C2CC(=O)CC1O2       2.41113    1.615340    1.461570   2.5770   73.85 -0.2408 -0.0178  0.2230  1009.8416  0.159890 -423.043235 -423.035375 -423.034431 -423.075605  30.832 -1872.451088 -1884.405762 -1895.074670 -1743.252632
81660    gdb_81661               CC1C2CC1CC(=O)C2       3.27261    1.254350    1.166940   2.8971   81.60 -0.2335 -0.0146  0.2189  1159.4582  0.183905 -387.118617 -387.110555 -387.109611 -387.151251  32.240 -2056.087204 -2069.692854 -2081.547754 -1913.939473
81661    gdb_81662               CC1C2CC1NC(=O)C2       3.45976    1.260900    1.184080   3.9176   78.77 -0.2353  0.0315  0.2669  1132.1267  0.173201 -403.185967 -403.177997 -403.177053 -403.218286  31.822 -1949.745764 -1962.519965 -1973.781869 -1813.777741
81662    gdb_81663               CC1C2CC1NC(=O)N2       3.74067    1.279560    1.195710   4.2380   74.96 -0.2317  0.0514  0.2831  1100.2725  0.162024 -419.241977 -419.234140 -419.233196 -419.273852  31.465 -1836.288372 -1848.256851 -1858.925759 -1706.419109
81663    gdb_81664               CC1C2CC1OC(=N)C2       3.43854    1.297800    1.214600   3.3690   80.01 -0.2467  0.0268  0.2735  1120.2039  0.172943 -403.159656 -403.151821 -403.150877 -403.191908  31.316 -1933.235375 -1946.094289 -1957.356193 -1797.225309
81664    gdb_81665               CC1C2CC1OC(=N)O2       3.67133    1.332250    1.261070   4.8605   73.13 -0.2410  0.0500  0.2911  1064.2578  0.149015 -439.086429 -439.078899 -439.077955 -439.118366  29.766 -1750.951540 -1762.224112 -1772.300024 -1627.858747
81665    gdb_81666               CC1C2CC1OC(=O)C2       3.46742    1.294670    1.215760   4.5403   74.82 -0.2584  0.0117  0.2701  1099.7650  0.160782 -423.061997 -423.054357 -423.053413 -423.093942  30.371 -1884.224412 -1896.317138 -1906.986046 -1754.759265
81666    gdb_81667               CC1C2CC1OC(=O)N2       3.72212    1.302300    1.227380   5.2841   71.50 -0.2480  0.0491  0.2971  1072.9437  0.149324 -439.119451 -439.111733 -439.110789 -439.151511  30.255 -1771.673143 -1782.827743 -1792.903655 -1648.657533
81667    gdb_81668               CC1C2CC1OC(=O)O2       3.70709    1.330510    1.263810   5.7250   67.90 -0.2827  0.0370  0.3196  1043.3899  0.137104 -458.995144 -458.987843 -458.986899 -459.026805  28.597 -1705.940320 -1716.468038 -1725.950954 -1589.411899
81668    gdb_81669               CC1C2CN1CC(=N)O2       3.53236    1.336850    1.248160   2.9750   76.57 -0.2269  0.0212  0.2481  1081.4868  0.161295 -419.187429 -419.179780 -419.178836 -419.219419  30.489 -1802.059011 -1814.145462 -1824.814370 -1672.261912
81669    gdb_81670               CC1C2CN1CC(=O)N2       3.55442    1.300750    1.217150   3.8069   75.16 -0.2134  0.0255  0.2389  1092.3599  0.161382 -419.213224 -419.205362 -419.204418 -419.245436  31.117 -1818.245606 -1830.198397 -1840.867305 -1688.587813
81670    gdb_81671               CC1C2CN1CC(=O)O2       3.56138    1.333600    1.249230   3.7581   71.30 -0.2272  0.0051  0.2323  1061.3053  0.149112 -439.089323 -439.081858 -439.080914 -439.121066  29.556 -1752.767551 -1764.080911 -1774.156823 -1629.553022
81671    gdb_81672               OC1C2CC(=O)CC1O2       2.52003    1.646510    1.519490   3.5252   67.06 -0.2362 -0.0100  0.2263   951.0650  0.136321 -458.970219 -458.962627 -458.961683 -459.002385  29.579 -1690.299658 -1700.644771 -1710.127687 -1574.088129
81672    gdb_81673               OC1C2CC1CC(=O)C2       3.34277    1.257340    1.168630   2.7254   74.11 -0.2393 -0.0211  0.2182  1108.1416  0.160114 -423.040888 -423.032979 -423.032035 -423.073446  31.253 -1870.978324 -1882.902250 -1893.571158 -1741.897841
81673    gdb_81674               OC1C2CC1NC(=O)C2       3.58113    1.274000    1.187910   3.5637   71.56 -0.2373  0.0274  0.2647  1075.9448  0.149701 -439.110130 -439.102485 -439.101541 -439.142101  30.547 -1765.824131 -1777.024539 -1787.100451 -1642.752674
81674    gdb_81675               OC1C2CC1NC(=O)N2       3.87491    1.294390    1.201120   3.6738   67.64 -0.2333  0.0450  0.2783  1043.3463  0.138470 -455.165910 -455.158359 -455.157415 -455.197485  30.277 -1652.222412 -1662.592626 -1672.075542 -1535.279835
81675    gdb_81676               OC1C2CC1OC(=N)C2       3.57645    1.310040    1.215660   2.7584   72.73 -0.2468  0.0220  0.2688  1065.2745  0.149400 -439.082999 -439.075468 -439.074524 -439.114960  30.072 -1748.799185 -1760.071129 -1770.147041 -1625.721452
81676    gdb_81677               OC1C2CC1OC(=N)O2       3.83417    1.348540    1.262900   4.6131   65.85 -0.2457  0.0417  0.2874  1008.6642  0.125392 -475.008616 -475.001379 -475.000435 -475.040235  28.558 -1565.789950 -1575.468649 -1584.358569 -1455.612547
81677    gdb_81678               OC1C2CC1OC(=O)C2       3.59441    1.307860    1.219110   3.5465   67.65 -0.2624  0.0069  0.2693  1044.3391  0.137232 -458.985242 -458.977909 -458.976965 -459.016897  29.118 -1699.726726 -1710.234364 -1719.717280 -1583.194539
81678    gdb_81679               OC1C2CC1OC(=O)N2       3.85122    1.318660    1.234240   4.2562   64.23 -0.2525  0.0442  0.2967  1016.0643  0.125672 -475.042764 -475.035256 -475.034311 -475.074935  29.080 -1587.218127 -1596.726771 -1605.616063 -1477.387109
81679    gdb_81680               OC1C2CC1OC(=O)O2       3.85380    1.347900    1.268500   5.1011   60.74 -0.2809  0.0309  0.3118   987.3291  0.113490 -494.917105 -494.910104 -494.909160 -494.948450  27.375 -1520.636912 -1529.575150 -1537.872074 -1417.025136
81680    gdb_81681                CC1C2CC(C)CC1O2       2.37827    1.468960    1.335500   1.6221   83.89 -0.2343  0.0733  0.3076  1140.2018  0.207566 -388.292339 -388.283777 -388.282833 -388.325149  34.251 -2164.756703 -2179.825704 -2192.866596 -2009.348451
81681    gdb_81682                CC1C2CC(O)CC1O2       2.25740    1.660870    1.444930   1.5095   76.79 -0.2358  0.0704  0.3062  1042.1036  0.184534 -424.217029 -424.208873 -424.207929 -424.249359  32.745 -1981.165767 -1994.711804 -2006.566704 -1838.571250
81682    gdb_81683                CC1C2CC1CC(C)C2       3.13697    1.173480    1.113470   0.0752   91.96 -0.2668  0.0837  0.3506  1287.4829  0.231561 -352.368334 -352.359614 -352.358670 -352.401021  35.667 -2348.777482 -2365.525070 -2379.751954 -2180.177109
81683    gdb_81684                CC1C2CC1CC(O)C2       3.17186    1.183310    1.123340   1.3370   84.69 -0.2535  0.0774  0.3309  1229.5065  0.208094 -388.292037 -388.283558 -388.282614 -388.324572  34.479 -2164.567195 -2179.688280 -2192.729172 -2008.986379
81684    gdb_81685                CC1C2CC1OC(C)C2       3.21499    1.228620    1.173170   1.2761   85.27 -0.2309  0.0886  0.3196  1216.6070  0.207270 -388.289809 -388.281280 -388.280335 -388.322365  34.405 -2163.169105 -2178.258814 -2191.299079 -2007.601466
81685    gdb_81686                CC1C2CC1OC(C)O2       3.39988    1.268250    1.220260   1.3335   78.29 -0.2401  0.0917  0.3318  1154.7557  0.183039 -424.214753 -424.206448 -424.205504 -424.247096  33.097 -1979.737557 -1993.190095 -2005.044995 -1837.151197
81686    gdb_81687                CC1C2CN1CC(C)O2       3.24592    1.267730    1.214830   0.1818   81.84 -0.2069  0.0845  0.2914  1174.1715  0.195491 -404.317857 -404.309434 -404.308490 -404.350397  33.654 -2032.165306 -2046.432351 -2058.880247 -1882.965001
81687    gdb_81688                CC1CC2CC(C1)C2O       2.44232    1.410870    1.326420   1.6250   84.07 -0.2473  0.0589  0.3062  1142.9451  0.208311 -388.293726 -388.285220 -388.284276 -388.326297  34.433 -2165.627058 -2180.731199 -2193.772092 -2010.068832
81688    gdb_81689                CC1CC2CC(O1)C2O       2.63778    1.518080    1.444960   1.7290   76.91 -0.2425  0.0738  0.3164  1047.0563  0.184367 -424.216811 -424.208738 -424.207793 -424.249010  32.722 -1981.028970 -1994.627090 -2006.481363 -1838.352249
81689    gdb_81690                CC1CC2OC(C1)C2O       2.72168    1.462210    1.423370   2.0652   76.74 -0.2354  0.0639  0.2992  1058.5970  0.184210 -424.218746 -424.210485 -424.209541 -424.251213  32.876 -1982.243200 -1995.723349 -2007.578249 -1839.734651
81690    gdb_81691                CC1OC2CC(O1)C2O       2.77131    1.566640    1.481310   1.9325   70.31 -0.2392  0.0755  0.3147   996.6836  0.159563 -460.138651 -460.130601 -460.129657 -460.170984  31.735 -1795.649634 -1807.484454 -1818.153362 -1666.171937
81691    gdb_81692                CN1CC2OC(C1)C2O       2.54046    1.555920    1.424980   2.3732   74.95 -0.1943  0.0619  0.2562  1039.4513  0.171914 -440.249107 -440.240832 -440.239887 -440.281711  32.078 -1852.690830 -1865.273013 -1876.534289 -1716.645623
81692    gdb_81693                OC1C2CC(O)CC1O2       2.30523    1.794210    1.543870   2.7043   69.60 -0.2432  0.0559  0.2992   961.8613  0.161821 -460.152066 -460.144699 -460.143755 -460.183442  30.435 -1804.067667 -1816.331076 -1826.999984 -1673.989444
81693    gdb_81694                OC1C2CC1CC(O)C2       2.64634    1.387020    1.346980   2.4281   77.27 -0.2447  0.0731  0.3178  1086.4350  0.184676 -424.217228 -424.209121 -424.208177 -424.249265  33.114 -1981.290642 -1994.867426 -2006.722326 -1838.512264
81694    gdb_81695                 CC1C2CC1CC=CC2       2.52051    1.549180    1.261940   0.1507   90.28 -0.2337  0.0372  0.2709  1138.0731  0.208586 -351.166169 -351.158076 -351.157132 -351.198165  33.266 -2222.259745 -2237.623675 -2250.664567 -2066.596725
81695    gdb_81696                 CC1C2CC1OC=NC2       2.71157    1.609360    1.329960   2.2586   78.98 -0.2401  0.0344  0.2745  1047.7513  0.173254 -403.150792 -403.143089 -403.142145 -403.182565  30.811 -1927.673135 -1940.614881 -1951.876785 -1791.362492
81696    gdb_81697                 CC1C2CC=CCC1O2       2.05590    1.794840    1.685540   1.6077   82.47 -0.2341  0.0309  0.2650  1008.6974  0.184648 -387.091463 -387.083574 -387.082630 -387.123300  31.819 -2039.047825 -2052.762034 -2064.616934 -1896.399969
81697    gdb_81698                 OC1C2CC1CC=CC2       2.54394    1.559130    1.271560   1.4773   82.84 -0.2388  0.0324  0.2712  1087.6912  0.184904 -387.089208 -387.081288 -387.080344 -387.121115  32.239 -2037.632792 -2051.327549 -2063.182449 -1895.028862
81698    gdb_81699                 OC1C2CC1OC=NC2       2.78135    1.628350    1.335240   1.7212   71.87 -0.2444  0.0305  0.2748   995.7488  0.149626 -439.073477 -439.066026 -439.065082 -439.105053  29.630 -1742.824044 -1754.146189 -1764.222101 -1619.504720
81699    gdb_81700                 OC1C2CC=CCC1O2       2.08458    1.882160    1.748420   1.1995   75.42 -0.2430  0.0160  0.2590   948.0129  0.161503 -423.021129 -423.013713 -423.012769 -423.052546  30.170 -1858.579374 -1870.812662 -1881.481570 -1728.782902
81700    gdb_81701                  CC1C2CC1CCCC2       2.43930    1.478660    1.227410   0.1051   91.41 -0.2737  0.0806  0.3543  1193.8404  0.232687 -352.369448 -352.361123 -352.360178 -352.401540  34.733 -2349.476527 -2366.471981 -2380.698237 -2180.502786
81701    gdb_81702                  CC1C2CC1COCC2       2.60275    1.501300    1.261090   1.2002   84.70 -0.2466  0.0828  0.3294  1132.8767  0.208673 -388.288837 -388.280786 -388.279841 -388.320748  33.111 -2162.559166 -2177.948825 -2190.989089 -2006.586784
81702    gdb_81703                  CC1C2CC1OCCC2       2.51647    1.534450    1.268550   1.3036   84.63 -0.2340  0.0816  0.3156  1134.0207  0.208441 -388.287562 -388.279438 -388.278493 -388.319528  33.438 -2161.759092 -2177.102942 -2190.143207 -2005.821223
81703    gdb_81704                  CC1C2CC1OCCO2       2.59425    1.594000    1.311610   0.4815   77.81 -0.2363  0.0800  0.3163  1074.5148  0.184375 -424.204175 -424.196309 -424.195365 -424.235937  32.014 -1973.099767 -1986.827781 -1998.682681 -1830.148824
81704    gdb_81705                  CC1C2CC1OCOC2       2.69650    1.562190    1.306370   2.0126   77.45 -0.2463  0.0849  0.3312  1072.0764  0.184855 -424.213129 -424.205364 -424.204420 -424.244831  31.576 -1978.718482 -1992.509875 -2004.364775 -1835.729889
81705    gdb_81706                  CC1C2CCCCC1O2       2.04426    1.678440    1.561800   1.6260   83.90 -0.2371  0.0755  0.3126  1074.3953  0.208815 -388.294405 -388.286193 -388.285249 -388.326587  33.313 -2166.053136 -2181.341766 -2194.382658 -2010.250809
81706    gdb_81707                  CC1C2CCOCC1O2       2.09720    1.774880    1.679150   0.9509   77.20 -0.2381  0.0814  0.3194  1001.5216  0.184827 -424.216094 -424.208250 -424.207305 -424.247884  31.629 -1980.579046 -1994.320866 -2006.175138 -1837.645674
81707    gdb_81708                  OC1C2CC1CCCC2       2.49457    1.494820    1.232860   1.3839   84.12 -0.2490  0.0787  0.3277  1140.0730  0.209068 -388.293604 -388.285506 -388.284562 -388.325529  33.586 -2165.550502 -2180.910667 -2193.951559 -2009.586905
81708    gdb_81709                  OC1C2CC1COCC2       2.66367    1.517790    1.266890   1.3103   77.53 -0.2493  0.0786  0.3279  1079.2407  0.185057 -424.212689 -424.204878 -424.203933 -424.244420  31.943 -1978.442378 -1992.204906 -2004.059178 -1835.471983
81709    gdb_81710                  OC1C2CC1OCCC2       2.57970    1.552150    1.274420   0.6946   77.36 -0.2306  0.0766  0.3072  1080.2954  0.184888 -424.211357 -424.203489 -424.202545 -424.243117  32.236 -1977.606536 -1991.333296 -2003.188196 -1834.654338
81710    gdb_81711                  OC1C2CC1OCCO2       2.66034    1.616380    1.318690   1.1676   70.50 -0.2362  0.0612  0.2974  1020.9140  0.160678 -460.126147 -460.118508 -460.117564 -460.157718  30.887 -1787.803261 -1799.895987 -1810.564895 -1657.847403
81711    gdb_81712                  OC1C2CC1OCOC2       2.70424    1.593160    1.333000   0.7999   70.28 -0.2412  0.0735  0.3147  1016.6704  0.161359 -460.137216 -460.129722 -460.128778 -460.168705  30.353 -1794.749159 -1806.932873 -1817.601781 -1664.741844
81712    gdb_81713                  OC1C2CCCCC1O2       2.06102    1.773010    1.639330   2.0759   77.03 -0.2392  0.0596  0.2989  1007.9044  0.185376 -424.223465 -424.215569 -424.214625 -424.255291  31.986 -1985.204415 -1998.913604 -2010.768504 -1842.293633
81713    gdb_81714                  OC1C2CCOCC1O2       2.11561    1.880920    1.763900   1.0326   69.72 -0.2477  0.0773  0.3250   934.9800  0.162188 -460.148412 -460.141243 -460.140299 -460.179574  29.476 -1801.774749 -1814.162404 -1824.831313 -1671.562239
81714    gdb_81715              CC1C2CC2(C#C)C1=O       3.16885    1.293940    1.028650   3.2247   82.04 -0.2389 -0.0173  0.2216  1174.3010  0.133844 -384.652753 -384.644042 -384.643098 -384.685961  32.849 -1764.438591 -1774.082777 -1783.565693 -1649.392974
81715    gdb_81716              CC1C2CC2(C#N)C1=O       3.16043    1.299630    1.032450   5.6019   76.02 -0.2632 -0.0369  0.2263  1147.7400  0.123708 -400.757933 -400.749614 -400.748669 -400.790955  30.618 -1681.835817 -1690.836806 -1699.726098 -1573.050856
81716    gdb_81717              CC1C2NC2(C#C)C1=O       3.23208    1.306380    1.032880   3.5309   78.90 -0.2371 -0.0257  0.2115  1152.7748  0.122167 -400.687233 -400.678629 -400.677685 -400.720390  32.131 -1637.470930 -1646.293079 -1655.182999 -1528.770684
81717    gdb_81718              CC1C2NC2(C#N)C1=O       3.22376    1.311040    1.036130   4.9569   73.02 -0.2622 -0.0460  0.2162  1127.0312  0.111920 -416.790018 -416.781797 -416.780852 -416.822987  29.963 -1553.365272 -1561.538576 -1569.834873 -1450.924427
81718    gdb_81719              CC1C2OC2(C#C)C1=O       3.29843    1.311540    1.037950   2.7606   74.82 -0.2460 -0.0379  0.2081  1134.9533  0.109351 -420.566404 -420.557907 -420.556963 -420.599522  31.334 -1573.920584 -1581.921324 -1590.218248 -1471.933429
81719    gdb_81720              CC1C2OC2(C#N)C1=O       3.28920    1.315810    1.040030   4.9751   69.02 -0.2708 -0.0593  0.2115  1110.1458  0.099038 -436.667279 -436.659148 -436.658204 -436.700211  29.245 -1488.616383 -1495.957611 -1503.661539 -1392.889885
81720    gdb_81721              CC1N2CC2(C#C)C1=O       3.17506    1.334420    1.048980   2.0565   78.62 -0.2423 -0.0294  0.2129  1140.8648  0.122020 -400.687356 -400.678808 -400.677864 -400.720400  31.962 -1637.548114 -1646.405403 -1655.295323 -1528.776959
81721    gdb_81722              CC1N2CC2(C#N)C1=O       3.16136    1.340910    1.052980   5.1323   72.67 -0.2685 -0.0498  0.2187  1115.0385  0.111737 -416.789946 -416.781774 -416.780829 -416.822794  29.837 -1553.320091 -1561.524144 -1569.820440 -1450.803318
81722    gdb_81723              CN1C2CC2(C#C)C1=O       3.26132    1.305940    1.055370   3.7364   78.95 -0.2369  0.0036  0.2405  1142.8457  0.122614 -400.706487 -400.697884 -400.696940 -400.739671  31.800 -1649.552989 -1658.375765 -1667.265685 -1540.869685
81723    gdb_81724              CN1C2CC2(C#N)C1=O       3.24850    1.310520    1.058510   6.1191   73.19 -0.2606 -0.0158  0.2448  1117.4283  0.112471 -416.811289 -416.803064 -416.802119 -416.844318  29.593 -1566.713015 -1574.883810 -1583.180107 -1464.309822
81724    gdb_81725              OC1C2CC2(C#C)C1=O       3.20386    1.317400    1.040790   2.0432   74.61 -0.2364 -0.0263  0.2101  1116.2407  0.110339 -420.575102 -420.566656 -420.565711 -420.608135  31.534 -1579.378657 -1587.411400 -1595.707696 -1477.338164
81725    gdb_81726              OC1C2CC2(C#N)C1=O       3.19132    1.324420    1.044800   4.5097   68.75 -0.2579 -0.0457  0.2121  1089.9029  0.100114 -436.679567 -436.671491 -436.670546 -436.712430  29.364 -1496.327213 -1503.702954 -1511.406255 -1400.557417
81726    gdb_81727              OC1C2NC2(C#C)C1=O       3.25383    1.324770    1.043250   4.0518   71.17 -0.2360 -0.0374  0.1986  1097.0414  0.099111 -436.609553 -436.601430 -436.600486 -436.642307  30.451 -1452.392798 -1459.739046 -1467.442974 -1356.554604
81727    gdb_81728              OC1C2NC2(C#N)C1=O       3.24631    1.327000    1.045790   4.0537   65.53 -0.2591 -0.0580  0.2011  1072.5957  0.088787 -452.711328 -452.703571 -452.702627 -452.743906  28.335 -1367.653355 -1374.340091 -1381.451023 -1278.082093
81728    gdb_81729              OC1C2OC2(C#C)C1=O       3.35394    1.310570    1.042850   2.5057   67.43 -0.2459 -0.0467  0.1992  1087.5376  0.085453 -456.483265 -456.474871 -456.473927 -456.516483  30.199 -1385.416880 -1391.704520 -1398.815452 -1296.607414
81729    gdb_81730              OC1C2OC2(C#N)C1=O       3.33277    1.317050    1.044500   4.4092   61.94 -0.2666 -0.0673  0.1994  1063.1488  0.075136 -472.583444 -472.575444 -472.574500 -472.616387  28.126 -1299.675933 -1305.321631 -1311.839567 -1217.071276
81730    gdb_81731             CC1C(C)C2(CN12)C#C       2.98018    1.271890    1.064000   1.8293   86.85 -0.2295  0.0236  0.2531  1211.7828  0.169146 -365.940765 -365.931467 -365.930523 -365.974232  35.729 -1932.555155 -1944.496651 -1955.758555 -1797.563536
81731    gdb_81732             CC1C(C)C2(CN12)C#N       2.97462    1.279020    1.068110   4.9057   80.84 -0.2558  0.0023  0.2581  1184.4853  0.158983 -382.046664 -382.037753 -382.036809 -382.079935  33.548 -1850.403559 -1861.698721 -1872.367629 -1721.666323
81732    gdb_81733             CC1C(N)C2(CN12)C#N       3.01977    1.287810    1.074710   5.7764   77.66 -0.2449  0.0031  0.2480  1158.6253  0.148143 -398.091049 -398.082224 -398.081280 -398.124250  33.191 -1729.651375 -1740.111322 -1750.187234 -1607.247587
81733    gdb_81734             CC1C(O)C2(CN12)C#C       3.15440    1.273920    1.086600   2.1874   80.29 -0.2318  0.0216  0.2534  1159.9564  0.145483 -401.866656 -401.857532 -401.856588 -401.900093  34.511 -1749.717858 -1759.990808 -1770.066720 -1627.822352
81734    gdb_81735             CC1C(O)C2(CN12)C#N       3.14811    1.281660    1.091560   5.1681   74.35 -0.2581  0.0001  0.2582  1132.2725  0.135218 -417.972219 -417.963427 -417.962483 -418.005552  32.383 -1667.355419 -1676.947521 -1686.430437 -1551.772026
81735    gdb_81736               CC1C(O)C2CC12C#C       3.04553    1.252510    1.058160   1.3864   83.31 -0.2323  0.0385  0.2708  1186.8031  0.157367 -385.830799 -385.821608 -385.820664 -385.864251  35.279 -1875.821439 -1886.941526 -1897.610434 -1747.557972
81736    gdb_81737               CC1C(O)C2CC12C#N       3.04082    1.260600    1.062840   4.3333   77.41 -0.2687  0.0185  0.2873  1158.4849  0.147315 -401.938686 -401.929894 -401.928950 -401.971954  33.006 -1794.917331 -1805.398614 -1815.474526 -1672.915776
81737    gdb_81738               CC1C(O)C2NC12C#C       3.15035    1.271860    1.067910   2.0239   79.72 -0.2331  0.0255  0.2586  1157.3107  0.146457 -401.873249 -401.864433 -401.863489 -401.906395  33.954 -1753.855025 -1764.321247 -1774.397159 -1631.776914
81738    gdb_81739               CC1C(O)C2NC12C#N       3.14329    1.276570    1.071340   2.0587   74.05 -0.2618  0.0040  0.2657  1131.1228  0.136167 -417.978202 -417.969737 -417.968793 -418.011203  31.847 -1671.109805 -1680.907103 -1690.390019 -1555.318080
81739    gdb_81740               CC1C(O)C2OC12C#C       3.22297    1.278680    1.073310   1.6409   75.64 -0.2492  0.0127  0.2619  1138.7749  0.133460 -421.753118 -421.744360 -421.743415 -421.786299  33.282 -1690.742679 -1700.356745 -1709.839033 -1575.424095
81740    gdb_81741               CC1C(O)C2OC12C#N       3.21606    1.282530    1.075770   2.7558   70.07 -0.2758 -0.0102  0.2656  1113.5635  0.123094 -437.856330 -437.847904 -437.846960 -437.889374  31.250 -1606.904967 -1615.838185 -1624.728105 -1497.877788
81741    gdb_81742               CC1C2CC2(C#C)C1C       2.97675    1.230080    1.043370   0.8919   90.62 -0.2283  0.0428  0.2711  1246.3593  0.180821 -349.904037 -349.894590 -349.893646 -349.937637  36.622 -2058.112176 -2070.849353 -2082.704254 -1916.826642
81742    gdb_81743               CC1C2CC2(C#C)C1O       3.15512    1.232310    1.065520   1.8266   83.87 -0.2306  0.0419  0.2725  1194.5749  0.157149 -385.830664 -385.821375 -385.820431 -385.864263  35.419 -1875.736725 -1886.795316 -1897.464224 -1747.565502
81743    gdb_81744               CC1C2CC2(C#N)C1C       2.97272    1.236920    1.047360   4.4845   84.56 -0.2665  0.0224  0.2889  1218.2377  0.170847 -366.012288 -366.003260 -366.002315 -366.045678  34.307 -1977.436481 -1989.547405 -2000.808681 -1842.396544
81744    gdb_81745               CC1C2CC2(C#N)C1O       3.15081    1.239650    1.070450   4.9761   77.89 -0.2689  0.0211  0.2900  1166.0383  0.147131 -401.938565 -401.929680 -401.928736 -401.971976  33.120 -1794.841402 -1805.264327 -1815.340239 -1672.929581
81745    gdb_81746               CC1C2CC2(C#N)N1C       3.11399    1.290140    1.088200   4.8637   81.43 -0.2265  0.0121  0.2386  1166.4386  0.158689 -382.041341 -382.032442 -382.031498 -382.074566  33.592 -1847.063329 -1858.366021 -1869.034929 -1718.297227
81746    gdb_81747               CC1C2NC2(C#C)C1C       3.09958    1.244210    1.052390   1.1966   87.60 -0.2213  0.0334  0.2547  1218.7152  0.169474 -365.944375 -365.935102 -365.934158 -365.977840  35.720 -1934.820463 -1946.777647 -1958.039551 -1799.827589
81747    gdb_81748               CC1C2NC2(C#C)C1O       3.30637    1.235620    1.071750   2.3674   80.54 -0.2329  0.0263  0.2592  1169.7763  0.146452 -401.873464 -401.864636 -401.863692 -401.906623  33.947 -1753.989939 -1764.448631 -1774.524543 -1631.919986
81748    gdb_81749               CC1C2NC2(C#N)C1C       3.09061    1.250440    1.056280   3.5597   81.69 -0.2506  0.0122  0.2628  1191.5114  0.159311 -382.050299 -382.041411 -382.040467 -382.083585  33.519 -1852.684554 -1863.994149 -1874.663057 -1723.956731
81749    gdb_81750               CC1C2NC2(C#N)C1N       3.19809    1.244010    1.062640   2.6850   78.74 -0.2421  0.0100  0.2521  1166.4569  0.148736 -398.097440 -398.088735 -398.087791 -398.130574  32.915 -1733.661785 -1744.197034 -1754.272946 -1611.215954
81750    gdb_81751               CC1C2NC2(C#N)C1O       3.29144    1.242160    1.074430   3.9574   74.74 -0.2623  0.0046  0.2669  1143.2141  0.136202 -417.978276 -417.969810 -417.968866 -418.011276  31.808 -1671.156241 -1680.952911 -1690.435827 -1555.363888
81751    gdb_81752               CC1C2OC2(C#C)C1C       3.17041    1.256210    1.058410   1.8200   83.34 -0.2421  0.0214  0.2635  1197.7357  0.156583 -385.826383 -385.817207 -385.816263 -385.859837  34.945 -1873.050359 -1884.179859 -1894.848767 -1744.788147
81752    gdb_81753               CC1C2OC2(C#C)C1O       3.36729    1.250510    1.075250   1.8385   76.42 -0.2491  0.0127  0.2618  1150.3654  0.133432 -421.753414 -421.744641 -421.743697 -421.786593  33.308 -1690.928422 -1700.533075 -1710.015991 -1575.608583
81753    gdb_81754               CC1C2OC2(C#N)C1C       3.15989    1.262270    1.061340   4.4116   77.55 -0.2757 -0.0012  0.2746  1171.4675  0.146320 -401.930619 -401.921800 -401.920856 -401.963914  32.843 -1789.855216 -1800.319556 -1810.395468 -1667.870604
81754    gdb_81755               CC1C2OC2(C#N)C1N       3.26564    1.257330    1.066920   3.3689   74.64 -0.2508 -0.0039  0.2469  1146.8351  0.135618 -417.976966 -417.968287 -417.967343 -418.010171  32.321 -1670.334204 -1679.997215 -1689.480131 -1554.670490
81755    gdb_81756               CC1C2OC2(C#N)C1O       3.34901    1.257400    1.076780   4.3396   70.72 -0.2770 -0.0101  0.2668  1124.6942  0.123068 -437.856518 -437.848074 -437.847129 -437.889567  31.272 -1607.022939 -1615.944862 -1624.834154 -1497.998897
81756    gdb_81757               CC1N(C)C2CC12C#N       3.08710    1.260450    1.073290   4.5282   81.85 -0.2252  0.0189  0.2441  1180.6064  0.158906 -382.042982 -382.034122 -382.033178 -382.076139  33.489 -1848.093071 -1859.420236 -1870.089144 -1719.284299
81757    gdb_81758               NC1C(O)C2NC12C#N       3.21517    1.271260    1.073850   1.6203   71.13 -0.2454  0.0025  0.2479  1109.4756  0.125354 -434.022219 -434.013838 -434.012893 -434.055307  31.438 -1550.126698 -1559.087526 -1567.976819 -1440.766939
81758    gdb_81759               NC1C(O)C2OC12C#N       3.43718    1.255220    1.090770   2.4234   66.99 -0.2674 -0.0120  0.2554  1087.4610  0.112534 -453.902015 -453.893921 -453.892977 -453.934634  30.392 -1486.968544 -1495.220915 -1503.517839 -1384.052048
81759    gdb_81760               OC1C2CC2(C#C)C1O       3.28447    1.243690    1.079560   2.1048   75.81 -0.2404  0.0295  0.2699  1134.2055  0.133967 -421.759371 -421.750467 -421.749523 -421.792737  33.850 -1694.666493 -1704.188942 -1713.671858 -1579.463998
81760    gdb_81761               OC1C2CC2(C#N)C1O       3.28214    1.248970    1.082900   2.1984   70.20 -0.2710  0.0106  0.2816  1107.4297  0.123732 -437.866471 -437.857888 -437.856944 -437.899781  31.686 -1613.268536 -1622.103235 -1630.993155 -1504.408274
81761    gdb_81762               OC1C2NC2(C#C)C1O       3.32614    1.260700    1.082690   3.1276   72.71 -0.2387  0.0188  0.2575  1112.8292  0.123043 -437.798267 -437.789706 -437.788762 -437.831579  32.547 -1570.469912 -1579.318416 -1588.208336 -1461.610906
81762    gdb_81763               OC1C2NC2(C#N)C1O       3.30115    1.270330    1.084710   3.0458   67.16 -0.2616 -0.0032  0.2583  1086.6543  0.112709 -453.902126 -453.893894 -453.892950 -453.935402  30.446 -1487.038198 -1495.203972 -1503.500896 -1384.533975
81763    gdb_81764               OC1C2OC2(C#C)C1O       3.39361    1.269470    1.086200   1.9904   68.78 -0.2482  0.0044  0.2526  1095.7137  0.109696 -457.676358 -457.667678 -457.666734 -457.711027  32.060 -1506.241856 -1514.127134 -1522.424058 -1404.971943
81764    gdb_81765               OC1C2OC2(C#N)C1O       3.37161    1.307560    1.094460   3.9503   63.09 -0.2802 -0.0166  0.2636  1060.1078  0.099878 -473.779544 -473.771644 -473.770700 -473.812038  29.429 -1422.387828 -1429.873383 -1437.577311 -1326.130457
81765    gdb_81766              CC1(C)C(O)C2CC12O       2.09131    1.710270    1.298100   1.4292   77.87 -0.2434  0.0620  0.3054  1092.4691  0.180010 -424.196843 -424.187102 -424.186158 -424.230323  37.822 -1968.498871 -1981.050306 -1992.905206 -1826.625988
81766    gdb_81767              CC1(O)C(O)C2CC12O       2.13665    1.737400    1.310410   2.0799   70.96 -0.2329  0.0596  0.2925  1047.4815  0.156685 -460.127426 -460.118044 -460.117100 -460.160685  36.306 -1788.605845 -1799.604823 -1810.273731 -1659.709222
81767    gdb_81768              CC12CC1C(O)C2(C)C       2.07347    1.675880    1.279060   1.3731   85.18 -0.2420  0.0683  0.3104  1143.8549  0.203823 -388.272990 -388.263057 -388.262113 -388.306608  38.860 -2152.615031 -2166.823718 -2179.864610 -1997.713807
81768    gdb_81769              CC12CC1C(O)C2(C)O       2.11296    1.696840    1.291530   1.5177   78.22 -0.2441  0.0676  0.3118  1100.3792  0.180106 -424.202457 -424.192732 -424.191788 -424.235931  37.771 -1972.021706 -1984.583181 -1996.438081 -1830.145059
81769    gdb_81770              CC12NC1C(O)C2(C)C       2.08989    1.707010    1.302380   2.8014   81.55 -0.2311  0.0735  0.3046  1115.3098  0.192793 -404.318655 -404.309052 -404.308107 -404.352003  37.667 -2032.666058 -2046.192642 -2058.639911 -1883.972781
81770    gdb_81771              CC12NC1C(O)C2(C)O       2.13069    1.727980    1.312620   3.2179   74.52 -0.2312  0.0684  0.2996  1072.5354  0.168984 -440.246254 -440.236811 -440.235867 -440.279538  36.638 -1850.900546 -1862.749799 -1874.011703 -1715.282046
81771    gdb_81772              CC12OC1C(O)C2(C)C       2.10698    1.714400    1.309240   2.1487   77.61 -0.2427  0.0781  0.3208  1097.8979  0.179723 -424.203206 -424.193551 -424.192607 -424.236731  37.203 -1972.491710 -1985.097111 -1996.952011 -1830.647066
81772    gdb_81773              CC12OC1C(O)C2(C)O       2.17179    1.697270    1.306170   2.4238   71.04 -0.2363  0.0631  0.2994  1063.7562  0.155467 -460.126126 -460.116453 -460.115509 -460.159719  36.528 -1787.790084 -1798.606456 -1809.275364 -1659.103048
81773    gdb_81774              CC1C2CC2(C)C1(C)C       2.05113    1.629130    1.256780   0.2605   92.29 -0.2412  0.0803  0.3215  1200.1811  0.227387 -352.345321 -352.335191 -352.334247 -352.379002  40.085 -2334.336618 -2350.199418 -2364.426302 -2166.359988
81774    gdb_81775              CC1C2CC2(C)C1(C)O       2.10113    1.653170    1.267410   1.0877   85.44 -0.2363  0.0710  0.3074  1155.3984  0.203454 -388.274749 -388.264734 -388.263790 -388.308399  39.141 -2153.718820 -2167.876050 -2180.916942 -1998.837676
81775    gdb_81776              CC1C2CC2(O)C1(C)C       2.06985    1.662090    1.275850   1.4514   84.85 -0.2293  0.0690  0.2983  1147.1094  0.203798 -388.270106 -388.260293 -388.259349 -388.303490  38.863 -2150.805295 -2165.089283 -2178.130175 -1995.757234
81776    gdb_81777              CC1C2CC2(O)C1(C)O       2.12701    1.694640    1.288430   2.2790   77.94 -0.2224  0.0618  0.2842  1100.6269  0.180060 -424.200922 -424.191299 -424.190355 -424.234231  37.708 -1971.058480 -1983.683961 -1995.538861 -1829.078293
81777    gdb_81778              CC1C2NC2(C)C1(C)O       2.13171    1.672950    1.284670   0.6029   82.19 -0.2213  0.0749  0.2962  1129.3596  0.191948 -404.317446 -404.307519 -404.306575 -404.351077  38.430 -2031.907400 -2045.230671 -2057.678567 -1883.391707
81778    gdb_81779              CC1C2OC2(C)C1(C)C       2.09448    1.665930    1.283220   1.7424   85.09 -0.2415  0.0814  0.3228  1154.2125  0.202895 -388.275303 -388.265283 -388.264339 -388.309032  38.786 -2154.066460 -2168.220553 -2181.261445 -1999.234889
81779    gdb_81780              CC1C2OC2(C)C1(C)O       2.14916    1.685370    1.293110   1.6660   78.21 -0.2446  0.0691  0.3137  1110.1371  0.179020 -424.203260 -424.193364 -424.192419 -424.236966  37.806 -1972.525596 -1984.979767 -1996.834039 -1830.794531
81780    gdb_81781              CC1N2CC2(C)C1(C)C       2.04037    1.693370    1.280060   1.5949   88.49 -0.2210  0.0767  0.2977  1169.5453  0.215558 -368.386185 -368.376100 -368.375156 -368.419898  39.399 -2211.374974 -2226.376832 -2240.010720 -2049.795799
81781    gdb_81782              CC1N2CC2(C)C1(C)O       2.09045    1.718140    1.290560   2.4425   81.70 -0.2199  0.0656  0.2855  1124.9351  0.191579 -404.314629 -404.304664 -404.303719 -404.348304  38.454 -2030.139707 -2043.439133 -2055.886401 -1881.651625
81782    gdb_81783              CN1C2CC2(O)C1(C)C       2.12995    1.715080    1.315890   0.7899   81.92 -0.1990  0.0679  0.2669  1107.3113  0.191696 -404.303429 -404.293701 -404.292757 -404.336718  38.221 -2023.111606 -2036.559752 -2049.007648 -1874.381306
81783    gdb_81784              CC12CC1C(O)C21CC1       2.12098    1.808570    1.214990   1.7267   82.51 -0.2421  0.0749  0.3170  1111.5723  0.181738 -387.050665 -387.041750 -387.040806 -387.083613  35.117 -2013.446713 -2026.517098 -2038.371998 -1871.496019
81784    gdb_81785              CC12CC1C(O)C21CN1       2.12238    1.836180    1.215120   3.2040   78.88 -0.2290  0.0704  0.2994  1090.9423  0.170465 -403.090719 -403.081916 -403.080972 -403.123648  34.258 -1889.976787 -1902.228273 -1913.490177 -1754.391545
81785    gdb_81786              CC12CC1C(O)C21CO1       2.13028    1.853530    1.214030   2.6795   75.23 -0.2443  0.0635  0.3078  1075.0739  0.157698 -422.974365 -422.965612 -422.964668 -423.007359  33.545 -1829.234543 -1840.628852 -1851.297760 -1700.427653
81786    gdb_81787              CC12NC1C(O)C21CC1       2.11449    1.892720    1.226240   2.8044   79.15 -0.2290  0.0737  0.3027  1083.6328  0.170686 -403.091928 -403.083348 -403.082404 -403.124626  33.896 -1890.735445 -1903.126865 -1914.388769 -1755.005249
81787    gdb_81788              CC12NC1C(O)C21CN1       2.12196    1.912790    1.226870   3.8870   75.50 -0.2324  0.0636  0.2960  1063.2918  0.159331 -419.131371 -419.122889 -419.121944 -419.164054  33.091 -1766.882111 -1778.445847 -1789.114128 -1637.519876
81788    gdb_81789              CC12NC1C(O)C21CO1       2.13230    1.927520    1.226450   2.8813   71.74 -0.2345  0.0651  0.2996  1047.2022  0.146584 -439.014952 -439.006527 -439.005583 -439.047686  32.379 -1706.099080 -1716.810031 -1726.885943 -1583.506411
81789    gdb_81790              CC12OC1C(O)C21CC1       2.13047    1.906850    1.229890   2.1931   75.21 -0.2442  0.0821  0.3263  1066.2920  0.157707 -422.976279 -422.967693 -422.966749 -423.009092  33.354 -1830.435595 -1841.934698 -1852.603606 -1701.515126
81790    gdb_81791              CC12OC1C(O)C21CN1       2.13688    1.925350    1.229870   2.8200   71.64 -0.2360  0.0644  0.3004  1046.5615  0.146438 -439.015094 -439.006638 -439.005694 -439.047841  32.497 -1706.188186 -1716.879684 -1726.955596 -1583.603675
81791    gdb_81792              CC12OC1C(O)C21CO1       2.14820    1.935260    1.228750   1.5539   67.93 -0.2424  0.0677  0.3100  1031.2902  0.133658 -458.897854 -458.889459 -458.888514 -458.930648  31.782 -1644.889969 -1654.731193 -1664.213481 -1529.072516
81792    gdb_81793              CC1C2CC2(C)C11CC1       1.99679    1.740940    1.290230   0.3065   89.90 -0.2342  0.0907  0.3249  1150.9694  0.204978 -351.122825 -351.113659 -351.112715 -351.155963  36.431 -2195.060995 -2209.751608 -2222.792500 -2040.114590
81793    gdb_81794              CC1C2CC2(C)C11CO1       2.03826    1.759770    1.288000   1.9851   82.58 -0.2526  0.0897  0.3423  1114.9508  0.181261 -387.049816 -387.040905 -387.039961 -387.082857  34.681 -2012.913958 -2025.986853 -2037.841753 -1871.021622
81794    gdb_81795              CC1C2CC2(O)C11CC1       2.04077    1.774800    1.285970   1.0925   82.92 -0.2352  0.0737  0.3090  1106.2364  0.181391 -387.045932 -387.037032 -387.036088 -387.078844  35.262 -2010.476713 -2023.556510 -2035.411410 -1868.503429
81795    gdb_81796              CC1C2CC2(O)C11CN1       2.06569    1.779330    1.288350   1.0941   79.17 -0.2318  0.0757  0.3075  1085.8199  0.170335 -403.088505 -403.079785 -403.078841 -403.121312  34.267 -1888.587482 -1900.891051 -1912.152955 -1752.925684
81796    gdb_81797              CC1C2CC2(O)C11CO1       2.08271    1.788690    1.284240   1.0233   75.48 -0.2455  0.0713  0.3168  1070.4641  0.157626 -422.972611 -422.963974 -422.963029 -423.005402  33.534 -1828.133892 -1839.600992 -1850.269272 -1699.199618
81797    gdb_81798              CC1C2NC2(C)C11CC1       2.02194    1.760090    1.283300   1.4728   86.09 -0.2375  0.0857  0.3232  1130.4617  0.193866 -367.167276 -367.158270 -367.157326 -367.200308  35.495 -2074.350226 -2088.252061 -2100.699957 -1925.714679
81798    gdb_81799              CC1C2NC2(C)C11CN1       2.04801    1.765800    1.287380   2.5120   82.45 -0.2337  0.0719  0.3056  1109.8432  0.182691 -383.209216 -383.200341 -383.199396 -383.242228  34.554 -1952.063782 -1965.158640 -1977.012913 -1809.793059
81799    gdb_81800              CC1C2NC2(C)C11CO1       2.06386    1.775860    1.284940   2.2411   78.82 -0.2470  0.0823  0.3292  1094.3716  0.169958 -403.093068 -403.084274 -403.083330 -403.126072  33.826 -1891.450805 -1903.707939 -1914.969843 -1755.912627
81800    gdb_81801              CC1C2OC2(C)C11CC1       2.05836    1.765710    1.268210   1.8498   82.45 -0.2405  0.0824  0.3229  1118.7115  0.180783 -387.047543 -387.038554 -387.037610 -387.080634  35.036 -2011.487630 -2024.511579 -2036.366479 -1869.626670
81801    gdb_81802              CC1C2OC2(C)C11CN1       2.09402    1.769970    1.265680   2.8459   78.82 -0.2356  0.0715  0.3071  1099.5298  0.169554 -403.088511 -403.079664 -403.078720 -403.121547  34.109 -1888.591247 -1900.815122 -1912.077026 -1753.073148
81802    gdb_81803              CC1C2OC2(C)C11CO1       2.11097    1.778550    1.263980   3.2587   75.17 -0.2442  0.0775  0.3217  1084.0934  0.156769 -422.971403 -422.962624 -422.961680 -423.004459  33.384 -1827.375861 -1838.753855 -1849.422763 -1698.607877
81803    gdb_81804              CC1N2CC2(C)C11CC1       2.01292    1.786750    1.309830   1.4448   86.24 -0.2209  0.0859  0.3068  1122.3457  0.193308 -367.165126 -367.156091 -367.155147 -367.198154  35.625 -2073.001082 -2086.884718 -2099.332615 -1924.363025
81804    gdb_81805              CC1N2CC2(C)C11CN1       2.03168    1.798210    1.313250   1.1452   82.72 -0.2296  0.0728  0.3025  1101.4330  0.182091 -383.207368 -383.198443 -383.197499 -383.240410  34.702 -1950.904146 -1963.967628 -1975.822528 -1808.652248
81805    gdb_81806              CC1N2CC2(C)C11CO1       2.03951    1.812050    1.312210   0.9675   79.05 -0.2410  0.0795  0.3204  1085.5637  0.169427 -403.091138 -403.082321 -403.081377 -403.124127  33.935 -1890.239713 -1902.482414 -1913.744318 -1754.692122
81806    gdb_81807              CN1C2CC2(O)C11CC1       2.15567    1.812480    1.303590   0.8357   80.05 -0.2003  0.0714  0.2717  1070.0201  0.169373 -403.070823 -403.062080 -403.061136 -403.103559  34.571 -1877.491868 -1889.781004 -1901.042908 -1741.785516
81807    gdb_81808              OC1C2CC2(O)C11CC1       2.09174    1.783300    1.292940   2.1079   75.76 -0.2415  0.0693  0.3108  1058.0983  0.158113 -422.971743 -422.963163 -422.962218 -423.004390  33.900 -1827.589215 -1839.092082 -1849.760363 -1698.564579
81808    gdb_81809              OC1C2CC2(O)C11CN1       2.11596    1.788780    1.293080   0.6647   72.05 -0.2371  0.0736  0.3106  1038.2569  0.146996 -439.013717 -439.005308 -439.004364 -439.046259  32.929 -1705.324106 -1716.045097 -1726.121009 -1582.610956
81809    gdb_81810              OC1C2CC2(O)C11CO1       2.12166    1.802900    1.291360   2.0871   68.37 -0.2465  0.0656  0.3120  1022.7622  0.134204 -458.896040 -458.887704 -458.886760 -458.928569  32.243 -1643.751668 -1653.629915 -1663.112831 -1527.767924
81810    gdb_81811               CC12CC1C(O)C2C#C       2.20303    1.616310    1.168710   1.7319   81.17 -0.2533  0.0389  0.2922  1124.1300  0.157157 -385.831385 -385.822129 -385.821184 -385.865029  35.219 -1876.189159 -1887.268458 -1897.936739 -1748.046174
81811    gdb_81812               CC12CC1C(O)C2C#N       2.17583    1.659870    1.162950   4.0883   76.29 -0.2710  0.0223  0.2933  1102.8734  0.147071 -401.938587 -401.929812 -401.928868 -401.971851  32.978 -1794.855208 -1805.347158 -1815.423070 -1672.851143
81812    gdb_81813               CC12NC1C(N)C2C#N       2.13767    1.716210    1.166310   6.1788   76.55 -0.2347  0.0329  0.2676  1099.8600  0.148401 -398.097321 -398.088585 -398.087640 -398.130481  33.017 -1733.587111 -1744.102907 -1754.178192 -1611.157595
81813    gdb_81814               CC12NC1C(O)C2C#C       2.14161    1.715790    1.165390   3.1029   78.01 -0.2351  0.0469  0.2820  1101.9739  0.146150 -401.872136 -401.863304 -401.862360 -401.905309  33.998 -1753.156607 -1763.612789 -1773.688701 -1631.095439
81814    gdb_81815               CC12NC1C(O)C2C#N       2.15318    1.733560    1.175830   5.9463   72.72 -0.2550  0.0262  0.2813  1074.6714  0.136057 -417.980460 -417.972041 -417.971096 -418.013407  31.774 -1672.526721 -1682.352884 -1691.835173 -1556.701109
81815    gdb_81816               CC12OC1C(N)C2C#N       2.16526    1.744360    1.176340   5.5445   72.79 -0.2445  0.0255  0.2699  1077.2721  0.135396 -417.981970 -417.973256 -417.972312 -418.015220  32.413 -1673.474259 -1683.115307 -1692.598223 -1557.838783
81816    gdb_81817               CC12OC1C(O)C2C#C       2.17398    1.739820    1.178160   2.2800   74.16 -0.2456  0.0393  0.2849  1078.5754  0.133167 -421.756480 -421.747641 -421.746697 -421.789779  33.444 -1692.852365 -1702.415602 -1711.898518 -1577.607827
81817    gdb_81818               CC12OC1C(O)C2C#N       2.18552    1.755040    1.186270   5.1647   68.98 -0.2705  0.0182  0.2887  1053.0910  0.122958 -437.863730 -437.855297 -437.854353 -437.896803  31.271 -1611.548534 -1620.477359 -1629.367279 -1502.539553
81818    gdb_81819             CC1C(C#N)C2(C)CN12       2.15395    1.662580    1.164200   2.6204   79.51 -0.2499  0.0206  0.2705  1125.3537  0.158704 -382.051849 -382.042865 -382.041921 -382.085263  33.615 -1853.657193 -1864.906547 -1875.575455 -1725.009691
81819    gdb_81820               CC1C2CC2(C)C1C#C       2.08488    1.632970    1.139060   0.8243   88.55 -0.2482  0.0495  0.2977  1182.2929  0.180678 -349.903591 -349.894134 -349.893190 -349.937239  36.504 -2057.832307 -2070.563209 -2082.418109 -1916.576893
81820    gdb_81821               CC1C2CC2(C)C1C#N       2.10815    1.641950    1.149250   4.2164   83.15 -0.2686  0.0297  0.2982  1154.4316  0.170486 -366.012742 -366.003649 -366.002705 -366.046226  34.378 -1977.721370 -1989.791506 -2001.053410 -1842.740419
81821    gdb_81822               CC1C2CC2(O)C1C#C       2.11377    1.650970    1.145320   1.6949   81.19 -0.2371  0.0459  0.2831  1131.9272  0.157265 -385.825658 -385.816621 -385.815677 -385.858860  35.157 -1872.595415 -1883.812138 -1894.481046 -1744.175071
81822    gdb_81823               CC1C2CC2(O)C1C#N       2.13846    1.659560    1.155420   4.8199   75.89 -0.2578  0.0257  0.2835  1104.3154  0.146994 -401.934053 -401.925361 -401.924417 -401.967150  33.052 -1792.010082 -1802.554115 -1812.630028 -1669.901223
81823    gdb_81824               CC1C2NC2(C)C1C#C       2.09612    1.679780    1.140890   2.1791   85.47 -0.2252  0.0512  0.2764  1159.4909  0.169205 -365.943115 -365.933792 -365.932848 -365.976671  35.737 -1934.029801 -1945.955610 -1957.217514 -1799.094031
81824    gdb_81825               CC1C2NC2(C)C1C#N       2.11797    1.690910    1.151910   5.4604   80.09 -0.2419  0.0311  0.2730  1131.3589  0.159021 -382.052228 -382.043283 -382.042339 -382.085600  33.605 -1853.895019 -1865.168846 -1875.837754 -1725.221161
81825    gdb_81826               CC1C2OC2(C)C1C#C       2.11672    1.712710    1.151400   1.9644   81.53 -0.2445  0.0448  0.2893  1135.5152  0.156322 -385.829661 -385.820397 -385.819453 -385.863247  35.070 -1875.107334 -1886.181612 -1896.850520 -1746.927953
81826    gdb_81827               CC1C2OC2(C)C1C#N       2.14166    1.721400    1.161250   5.0354   76.25 -0.2679  0.0239  0.2919  1108.3920  0.146106 -401.937808 -401.928904 -401.927960 -401.971244  32.948 -1794.366378 -1804.777380 -1814.853292 -1672.470245
81827    gdb_81828               CN1C2CC2(C)C1C#C       2.19592    1.648970    1.173480   0.7943   85.49 -0.2066  0.0335  0.2401  1142.4368  0.168653 -365.933323 -365.923953 -365.923009 -365.966897  35.715 -1927.885233 -1939.781549 -1951.043453 -1792.960758
81828    gdb_81829               CN1C2CC2(C)C1C#N       2.22208    1.658100    1.186340   3.5498   80.13 -0.2265  0.0132  0.2396  1114.2731  0.158404 -382.040708 -382.031699 -382.030755 -382.074098  33.648 -1846.666116 -1857.899782 -1868.568690 -1718.003553
81829    gdb_81830               CN1C2CC2(N)C1C#N       2.23963    1.677920    1.196170   4.6111   76.55 -0.2180  0.0157  0.2337  1083.5789  0.147398 -398.083179 -398.074256 -398.073311 -398.116463  33.464 -1724.712879 -1735.111331 -1745.186615 -1602.361174
81830    gdb_81831               CN1C2CC2(O)C1C#C       2.23198    1.664780    1.182310   0.6721   78.12 -0.2077  0.0295  0.2373  1091.3511  0.145222 -401.854444 -401.845515 -401.844571 -401.887531  34.366 -1742.054718 -1752.450032 -1762.525944 -1619.939584
81831    gdb_81832               CN1C2CC2(O)C1C#N       2.26087    1.672840    1.195080   3.9663   72.86 -0.2280  0.0089  0.2369  1063.5398  0.134881 -417.961076 -417.952479 -417.951535 -417.994045  32.327 -1660.363086 -1670.077553 -1679.560469 -1544.551280
81832    gdb_81833               NC12CC1C(O)C2C#N       2.21350    1.659720    1.170630   4.0055   72.48 -0.2432  0.0236  0.2668  1074.3683  0.135847 -417.980250 -417.971427 -417.970483 -418.013736  32.806 -1672.394944 -1681.967593 -1691.450509 -1556.907560
81833    gdb_81834               OC1C2CC2(O)C1C#C       2.24435    1.634260    1.177390   1.2110   73.92 -0.2464  0.0337  0.2802  1072.2356  0.133516 -421.752770 -421.743828 -421.742884 -421.786222  33.958 -1690.524306 -1700.022910 -1709.505826 -1575.375777
81834    gdb_81835               OC1C2CC2(O)C1C#N       2.21989    1.673350    1.170630   4.7130   69.14 -0.2645  0.0172  0.2817  1052.4458  0.123453 -437.859588 -437.851198 -437.850254 -437.892483  31.702 -1608.949391 -1617.905200 -1626.795120 -1499.828714
81835    gdb_81836               CC12CC1C(O)C2C=O       2.41722    1.564900    1.238410   3.4281   75.64 -0.2465 -0.0388  0.2077  1084.9031  0.158129 -423.009998 -423.001274 -423.000330 -423.043042  33.291 -1851.594571 -1863.007078 -1873.675986 -1722.819057
81836    gdb_81837               CC12NC1C(O)C2C=O       2.45426    1.594660    1.235550   4.6675   72.55 -0.2304 -0.0302  0.2002  1065.3932  0.146268 -439.048193 -439.039492 -439.038548 -439.081400  32.699 -1726.958106 -1737.495865 -1747.571777 -1604.662250
81837    gdb_81838               CC12OC1C(O)C2C=O       2.48842    1.629830    1.258670   4.3137   68.90 -0.2494 -0.0387  0.2107  1037.8423  0.133448 -458.933730 -458.925148 -458.924204 -458.966821  31.947 -1667.402482 -1677.126362 -1686.609278 -1551.771399
81838    gdb_81839             CC1C(C=O)C2(C)CN12       2.38147    1.524690    1.134810   2.0163   79.60 -0.2317 -0.0246  0.2071  1151.0788  0.168747 -403.119483 -403.110094 -403.109150 -403.154018  34.536 -1908.026456 -1919.910221 -1931.172125 -1773.448993
81839    gdb_81840               CC1C2CC2(C)C1C=O       2.25215    1.570330    1.195910   2.6989   83.17 -0.2347 -0.0218  0.2128  1149.4381  0.180750 -387.078900 -387.069443 -387.068499 -387.113042  35.267 -2031.164429 -2043.894704 -2055.749604 -1889.962982
81840    gdb_81841               CC1C2CC2(C)N1C=O       2.31081    1.584080    1.080920   4.2236   81.54 -0.2282  0.0328  0.2609  1171.9549  0.169808 -403.148107 -403.138906 -403.137962 -403.182051  34.297 -1925.988273 -1937.990010 -1949.251914 -1791.039953
81841    gdb_81842               CC1C2CC2(O)C1C=O       2.26946    1.598440    1.210090   3.3134   76.00 -0.2325 -0.0245  0.2080  1095.1439  0.157345 -423.001461 -422.992432 -422.991488 -423.035149  33.910 -1846.237527 -1857.458643 -1868.127551 -1717.866128
81842    gdb_81843               CC1C2NC2(C)C1C=O       2.06728    1.588120    1.069540   4.0536   79.95 -0.2230 -0.0192  0.2038  1194.0075  0.169449 -403.120411 -403.111129 -403.110185 -403.154623  34.539 -1908.608784 -1920.559693 -1931.821597 -1773.828636
81843    gdb_81844               CC1C2OC2(C)C1C=O       2.06901    1.621730    1.075230   3.2161   76.10 -0.2388 -0.0261  0.2126  1172.3539  0.156587 -423.006129 -422.996923 -422.995979 -423.040274  33.857 -1849.166739 -1860.276786 -1870.945694 -1721.082112
81844    gdb_81845               CN1C2CC2(C)C1C=O       1.94521    1.711130    1.092410   2.8057   80.63 -0.2155 -0.0321  0.1833  1178.4937  0.168808 -403.107022 -403.097700 -403.096756 -403.141118  34.577 -1900.207066 -1912.132875 -1923.394779 -1765.354127
81845    gdb_81846               CN1C2CC2(O)C1C=O       2.00747    1.700050    1.096980   2.8156   73.63 -0.2186 -0.0356  0.1829  1130.4216  0.145236 -439.028534 -439.019608 -439.018664 -439.062225  33.277 -1714.621907 -1725.018476 -1735.094388 -1592.629765
81846    gdb_81847               OC1C2CC2(O)C1C=O       2.44040    1.593000    1.252240   3.3332   68.68 -0.2444 -0.0415  0.2029  1030.8770  0.134613 -458.932054 -458.923746 -458.922801 -458.964679  31.951 -1666.350777 -1676.246594 -1685.728882 -1550.427274
81847    gdb_81848               CC1=CC2(C)CC2C1O       2.70948    1.408680    1.064050   1.4932   84.72 -0.2232  0.0170  0.2402  1209.6889  0.181785 -387.097351 -387.088134 -387.087190 -387.130600  35.764 -2042.742598 -2055.623475 -2067.478375 -1900.980785
81848    gdb_81849               CC1=CC2(C)NC2C1O       2.77608    1.450830    1.080520   2.4586   81.00 -0.2283  0.0121  0.2404  1175.7698  0.170815 -403.140899 -403.132048 -403.131104 -403.173848  34.461 -1921.465188 -1933.686554 -1944.948458 -1785.892497
81849    gdb_81850               CC1=CC2(C)OC2C1O       2.82758    1.456800    1.083820   2.1770   76.98 -0.2407 -0.0015  0.2392  1157.4103  0.157865 -423.024777 -423.015928 -423.014984 -423.057803  33.950 -1860.868527 -1872.202594 -1882.871502 -1732.081717
81850    gdb_81851               CC1=CC2(O)CC2C1O       2.75186    1.432670    1.073950   1.5298   77.25 -0.2238  0.0145  0.2382  1153.8932  0.157924 -423.015779 -423.006804 -423.005860 -423.048824  34.699 -1855.222201 -1866.477202 -1877.146110 -1726.447314
81851    gdb_81852               CC1C2CC2(C)C=C1C       2.62759    1.402740    1.049730   0.2670   92.21 -0.2143  0.0286  0.2429  1262.4367  0.205300 -351.171983 -351.162585 -351.161641 -351.205291  36.941 -2225.908082 -2240.453114 -2253.494006 -2071.068354
81852    gdb_81853               CC1C2CC2(O)C=C1C       2.67091    1.413150    1.053880   1.7651   84.51 -0.2175  0.0191  0.2366  1208.3705  0.181794 -387.094866 -387.085849 -387.084904 -387.127808  35.664 -2041.183238 -2054.189617 -2066.043890 -1899.228780
81853    gdb_81854               CC1C2NC2(C)C=C1C       2.68516    1.425470    1.056610   1.4272   88.67 -0.2202  0.0235  0.2437  1236.4330  0.193835 -367.213602 -367.204331 -367.203386 -367.246853  36.151 -2103.420208 -2117.155753 -2129.603021 -1954.922086
81854    gdb_81855               CC1C2OC2(C)C=C1C       2.73284    1.436360    1.061100   1.8952   84.53 -0.2306  0.0109  0.2415  1215.7776  0.180965 -387.099965 -387.090726 -387.089782 -387.133274  35.538 -2044.382906 -2057.249978 -2069.104878 -1902.658744
81855    gdb_81856             CC12CC(=O)C(O)C1N2       2.97354    1.438830    1.116150   2.5755   71.60 -0.2580 -0.0394  0.2185  1105.6596  0.147273 -439.092318 -439.083965 -439.083021 -439.125089  32.146 -1754.646941 -1765.403073 -1775.478985 -1632.077490
81856    gdb_81857             CC12CC(=O)C(O)C1O2       3.04635    1.443630    1.124420   3.7136   67.92 -0.2604 -0.0320  0.2284  1088.2273  0.134269 -458.976217 -458.967908 -458.966963 -459.008872  31.643 -1694.063457 -1703.958646 -1713.440935 -1578.158780
81857    gdb_81858             CC12CC1C(N)C(=O)O2       2.82777    1.542110    1.150030   3.9958   71.72 -0.2481  0.0057  0.2538  1088.6938  0.148066 -439.113283 -439.104969 -439.104025 -439.145925  32.053 -1767.802667 -1778.583272 -1788.659184 -1645.152268
81858    gdb_81859             CC12CC1C(O)C(=N)O2       2.86268    1.533580    1.155050   2.6562   72.86 -0.2565  0.0129  0.2694  1084.5166  0.147657 -439.093050 -439.084799 -439.083855 -439.125657  32.085 -1755.106277 -1765.926415 -1776.002327 -1632.433916
81859    gdb_81860             CC12CC1C(O)C(=O)C2       2.91533    1.418480    1.114610   2.8553   75.01 -0.2511 -0.0296  0.2214  1128.3986  0.158734 -423.049176 -423.040722 -423.039778 -423.081917  32.970 -1876.179119 -1887.761053 -1898.429961 -1747.213469
81860    gdb_81861             CC12CC1C(O)C(=O)N2       2.89210    1.487430    1.135440   3.5932   72.04 -0.2417  0.0128  0.2545  1094.4459  0.148312 -439.118176 -439.109944 -439.109000 -439.150672  32.142 -1770.873069 -1781.705129 -1791.781041 -1648.131053
81861    gdb_81862             CC12CC1C(O)C(=O)O2       2.85963    1.545540    1.159180   3.3097   68.02 -0.2666 -0.0037  0.2630  1064.7970  0.135453 -458.993369 -458.985247 -458.984303 -459.025897  31.149 -1704.826491 -1714.839025 -1724.321941 -1588.842120
81862    gdb_81863               CC1C2CC2(C)CC1=O       2.76390    1.408300    1.083460   2.7796   82.29 -0.2376 -0.0149  0.2227  1191.4347  0.181952 -387.125441 -387.116528 -387.115584 -387.158652  34.609 -2060.369326 -2073.440966 -2085.295866 -1918.583667
81863    gdb_81864               CC1C2CC2(C)NC1=O       2.75849    1.472600    1.110400   3.6506   79.30 -0.2340  0.0278  0.2618  1153.7250  0.171406 -403.194868 -403.186171 -403.185227 -403.227761  33.885 -1955.331222 -1967.649223 -1978.911127 -1819.723389
81864    gdb_81865               CC1C2CC2(C)OC1=N       2.73850    1.517480    1.131660   2.9647   80.13 -0.2447  0.0270  0.2717  1142.9127  0.170913 -403.169315 -403.160667 -403.159722 -403.202234  33.653 -1939.296484 -1951.645234 -1962.906510 -1803.704967
81865    gdb_81866               CC1C2CC2(C)OC1=O       2.75135    1.524910    1.135490   4.1389   75.15 -0.2645  0.0111  0.2755  1122.6266  0.158742 -423.071895 -423.063395 -423.062451 -423.104700  32.697 -1890.435496 -1901.988564 -1912.657472 -1761.510007
81866    gdb_81867               CC1C2CC2(O)CC1=O       2.80616    1.417400    1.086670   2.3961   74.77 -0.2402 -0.0205  0.2197  1139.0913  0.158259 -423.047062 -423.038460 -423.037515 -423.079978  33.470 -1874.852565 -1886.341627 -1897.009908 -1745.996729
81867    gdb_81868               CC1C2NC2(C)CC1=O       2.82361    1.434140    1.089690   4.0273   79.10 -0.2366 -0.0107  0.2259  1166.3475  0.170704 -403.170097 -403.161366 -403.160422 -403.203161  33.752 -1939.787196 -1952.083863 -1963.345767 -1804.286668
81868    gdb_81869               CC1C2OC2(C)CC1=O       2.86649    1.449890    1.093340   3.1448   75.21 -0.2444 -0.0182  0.2262  1146.4401  0.157727 -423.055712 -423.046982 -423.046037 -423.088926  33.153 -1880.280518 -1891.689259 -1902.357539 -1751.611680
81869    gdb_81870               CC1N2CC2(C)CC1=O       2.75993    1.478220    1.115790   1.8937   78.81 -0.2252 -0.0230  0.2022  1148.4861  0.169987 -403.163477 -403.154672 -403.153727 -403.196601  33.889 -1935.633087 -1947.883317 -1959.144594 -1800.170209
81870    gdb_81871               CN1C2CC2(C)CC1=O       2.87432    1.418400    1.096230   3.6048   80.20 -0.2257  0.0317  0.2574  1167.1737  0.171217 -403.189878 -403.181066 -403.180122 -403.223068  33.512 -1952.199952 -1964.445790 -1975.707694 -1816.778490
81871    gdb_81872               CN1C2CC2(C)NC1=O       2.92197    1.475300    1.133010   3.8220   76.45 -0.2214  0.0579  0.2793  1125.3394  0.159811 -419.247195 -419.238431 -419.237487 -419.280279  33.222 -1839.562714 -1850.949492 -1861.618400 -1710.452110
81872    gdb_81873               CN1C2CC2(C)OC1=O       2.91165    1.520820    1.155180   4.6969   72.67 -0.2365  0.0548  0.2913  1097.5215  0.147303 -439.125871 -439.117338 -439.116394 -439.158900  31.861 -1775.701750 -1786.344931 -1796.420843 -1653.294197
81873    gdb_81874               CN1C2CC2(O)CC1=O       2.93457    1.424480    1.095990   2.8015   72.76 -0.2270  0.0258  0.2528  1117.0714  0.147413 -439.111009 -439.102497 -439.101553 -439.143912  32.410 -1766.375712 -1777.032069 -1787.107981 -1643.889092
81874    gdb_81875               OC1C2CC2(O)CC1=O       2.95908    1.428930    1.119250   2.5421   67.70 -0.2521 -0.0350  0.2171  1075.7791  0.134990 -458.970757 -458.962607 -458.961663 -459.003231  31.834 -1690.637258 -1700.632221 -1710.115137 -1574.619001
81875    gdb_81876              CC1C2CC2(C=O)C1=O       3.06760    1.287570    1.008030   3.0563   75.26 -0.2439 -0.0403  0.2036  1176.0275  0.134170 -421.832560 -421.823885 -421.822941 -421.866097  31.502 -1740.593249 -1750.259398 -1759.742314 -1625.498059
81876    gdb_81877              CC1C2NC2(C=O)C1=O       3.11272    1.314310    1.017970   2.8320   72.32 -0.2498 -0.0529  0.1969  1149.3203  0.122666 -437.867668 -437.859187 -437.858243 -437.900954  30.651 -1614.019664 -1622.918369 -1631.808289 -1505.144342
81877    gdb_81878              CC1C2OC2(C=O)C1=O       3.17154    1.301640    1.014970   3.3357   67.99 -0.2520 -0.0598  0.1923  1141.4544  0.109382 -457.740534 -457.731983 -457.731039 -457.774213  30.140 -1546.512873 -1554.479100 -1562.776024 -1444.621727
81878    gdb_81879              CC1N2CC2(C=O)C1=O       3.03729    1.337500    1.029340   2.7915   71.80 -0.2527 -0.0545  0.1982  1142.1167  0.122136 -437.864419 -437.855848 -437.854904 -437.897889  30.752 -1611.980887 -1620.823117 -1629.713037 -1503.221027
81879    gdb_81880              CN1C2CC2(C=O)C1=O       3.29806    1.268210    1.023890   3.5337   72.25 -0.2490 -0.0418  0.2072  1151.6162  0.122814 -437.886201 -437.877568 -437.876624 -437.919853  30.517 -1625.649288 -1634.452612 -1643.342532 -1517.003635
81880    gdb_81881              OC1C2CC2(C=O)C1=O       3.08229    1.315660    1.022010   2.0283   67.83 -0.2418 -0.0469  0.1949  1116.3913  0.110546 -457.754145 -457.745687 -457.744742 -457.787608  30.257 -1555.053898 -1563.078483 -1571.374780 -1453.027210
81881    gdb_81882              OC1C2NC2(C=O)C1=O       3.11096    1.335820    1.027740   2.1997   64.56 -0.2464 -0.0616  0.1849  1093.9641  0.099519 -473.789123 -473.781094 -473.780150 -473.822076  29.014 -1428.398737 -1435.803343 -1443.507271 -1332.429393
81882    gdb_81883              OC1C2OC2(C=O)C1=O       3.23190    1.299340    1.017240   3.3901   60.69 -0.2509 -0.0644  0.1865  1094.9623  0.085472 -493.656799 -493.648341 -493.647397 -493.690614  29.024 -1357.635174 -1363.882026 -1370.992958 -1268.944307
81883    gdb_81884             CC1C(C)C2(CN12)C=O       2.96722    1.256850    1.041470   3.9793   80.43 -0.2402 -0.0379  0.2023  1216.0023  0.169308 -403.118149 -403.108880 -403.107935 -403.151934  34.429 -1907.189359 -1919.148425 -1930.409702 -1772.141264
81884    gdb_81885             CC1C(O)C2(CN12)C=O       2.94675    1.314980    1.097680   1.7390   73.83 -0.2471 -0.0341  0.2130  1142.3998  0.145882 -439.048484 -439.039488 -439.038544 -439.082120  33.115 -1727.140711 -1737.493355 -1747.569267 -1605.114056
81885    gdb_81886               CC1C(O)C2CC12C=O       3.05222    1.229640    1.035830   3.6378   77.12 -0.2445 -0.0258  0.2187  1191.4241  0.157555 -423.010638 -423.001505 -423.000560 -423.044352  33.920 -1851.996177 -1863.152032 -1873.820313 -1723.641094
81886    gdb_81887               CC1C(O)C2NC12C=O       3.11653    1.261150    1.056500   1.3614   73.76 -0.2511 -0.0414  0.2097  1156.5482  0.146859 -439.054234 -439.045559 -439.044614 -439.087470  32.494 -1730.748888 -1741.302962 -1751.378247 -1608.471229
81887    gdb_81888               CC1C(O)C2OC12C=O       2.97548    1.302710    1.085120   1.3478   69.75 -0.2630 -0.0454  0.2176  1126.9251  0.133426 -458.933138 -458.924336 -458.923392 -458.966775  32.199 -1667.030997 -1676.616824 -1686.099740 -1551.742533
81888    gdb_81889               CC1C2CC2(C=O)C1C       2.97924    1.209780    1.020360   3.1292   84.39 -0.2420 -0.0221  0.2199  1251.3532  0.181201 -387.084359 -387.075035 -387.074091 -387.118094  35.151 -2034.590001 -2047.403735 -2059.258635 -1893.133157
81889    gdb_81890               CC1C2CC2(C=O)C1O       3.14124    1.216940    1.040100   3.9371   77.71 -0.2432 -0.0229  0.2203  1197.4706  0.157653 -423.011336 -423.002252 -423.001308 -423.044940  33.860 -1852.434178 -1863.620781 -1874.289689 -1724.010069
81890    gdb_81891               CC1C2CC2(C=O)N1C       3.13583    1.252260    1.059340   3.2671   81.16 -0.2186 -0.0256  0.1930  1200.0564  0.169175 -403.116681 -403.107512 -403.106568 -403.150188  34.426 -1906.268176 -1918.289993 -1929.551897 -1771.045634
81891    gdb_81892               CC1C2NC2(C=O)C1C       3.06752    1.236170    1.038910   2.6494   81.63 -0.2379 -0.0330  0.2049  1218.4272  0.169983 -403.125953 -403.116857 -403.115912 -403.159440  34.192 -1912.086439 -1924.154065 -1935.415341 -1776.851347
81892    gdb_81893               CC1C2NC2(C=O)C1O       3.24335    1.233530    1.055790   2.1406   74.25 -0.2510 -0.0410  0.2100  1167.4978  0.146832 -439.054369 -439.045636 -439.044692 -439.087685  32.545 -1730.833602 -1741.351280 -1751.427192 -1608.606144
81893    gdb_81894               CC1C2OC2(C=O)C1C       3.11976    1.233620    1.038000   3.9191   77.37 -0.2546 -0.0396  0.2150  1206.5133  0.156599 -423.002013 -422.992836 -422.991892 -423.035865  33.714 -1846.583912 -1857.712157 -1868.381065 -1718.315425
81894    gdb_81895               CC1C2OC2(C=O)C1O       3.07141    1.278020    1.089560   3.3105   70.25 -0.2575 -0.0444  0.2132  1138.5702  0.133429 -458.932494 -458.923683 -458.922739 -458.966112  32.200 -1666.626881 -1676.207061 -1685.689977 -1551.326495
81895    gdb_81896               OC1C2CC2(C=O)C1O       3.29095    1.222320    1.050350   3.8355   69.87 -0.2467 -0.0299  0.2169  1140.4241  0.134481 -458.938598 -458.929903 -458.928959 -458.972107  32.169 -1670.457196 -1680.110167 -1689.593083 -1555.088411
81896    gdb_81897               OC1C2NC2(C=O)C1O       3.28005    1.281720    1.075190   2.0499   66.38 -0.2593 -0.0478  0.2116  1100.1798  0.123800 -474.979898 -474.971787 -474.970843 -475.012553  30.558 -1547.769146 -1556.899402 -1565.789322 -1438.241843
81897    gdb_81898               OC1C2OC2(C=O)C1O       3.11437    1.333510    1.102210   3.2557   62.51 -0.2620 -0.0505  0.2115  1073.1510  0.110365 -494.855920 -494.847678 -494.846734 -494.888926  30.296 -1482.242774 -1490.402273 -1498.699197 -1379.673290
81898    gdb_81899              CC1C2CC2C(=O)C1=O       2.32983    1.829180    1.155370   4.8855   72.70 -0.2298 -0.0799  0.1499  1055.7786  0.135716 -421.856804 -421.848759 -421.847815 -421.889470  30.473 -1755.806578 -1765.868057 -1775.350973 -1640.164826
81899    gdb_81900              CC1C2CN2C(=N)C1=O       2.30743    1.934680    1.182650   3.8402   73.95 -0.2433 -0.0775  0.1659  1036.6257  0.136666 -418.009172 -418.001249 -418.000304 -418.041730  30.071 -1690.543759 -1700.681167 -1710.163455 -1574.474047
81900    gdb_81901              CC1C2CN2C(=O)C1=O       2.33059    1.908840    1.178450   5.0388   68.96 -0.2412 -0.0884  0.1527  1023.8101  0.123942 -437.898638 -437.890688 -437.889744 -437.931473  29.551 -1633.453618 -1642.685530 -1651.575450 -1524.295290
81901    gdb_81902              CC1C2NC2C(=O)C1=O       2.38692    1.846560    1.168200   5.4683   69.10 -0.2317 -0.0825  0.1492  1030.5252  0.124197 -437.894357 -437.886428 -437.885484 -437.926956  29.717 -1630.767252 -1640.012342 -1648.902262 -1521.460831
81902    gdb_81903              CC1C2OC2C(=O)C1=O       2.42231    1.862700    1.176840   4.4475   65.49 -0.2418 -0.0940  0.1478  1009.2133  0.111511 -457.774957 -457.767125 -457.766181 -457.807567  28.867 -1568.113616 -1576.531021 -1584.827945 -1465.551662
81903    gdb_81904              CC1N2CC2C(=O)C1=O       2.40566    1.863060    1.174320   3.6407   69.76 -0.2305 -0.0921  0.1384  1023.4399  0.123722 -437.888799 -437.880904 -437.879960 -437.921285  29.654 -1627.279557 -1636.545982 -1645.435902 -1517.902228
81904    gdb_81905              CN1C2CC2C(=O)C1=N       2.33306    1.941770    1.164860   4.3919   75.79 -0.2248 -0.0571  0.1677  1041.8544  0.137014 -418.025408 -418.017307 -418.016363 -418.058212  30.260 -1700.731995 -1710.757706 -1720.240622 -1584.816650
81905    gdb_81906              CN1C2CC2C(=O)C1=O       2.32058    1.941720    1.155760   5.9528   71.07 -0.2363 -0.0632  0.1731  1032.1485  0.124737 -437.921522 -437.913575 -437.912631 -437.954151  29.403 -1647.813534 -1657.047329 -1665.937249 -1538.525939
81906    gdb_81907              OC1C2CC2C(=O)C1=O       2.39793    1.849970    1.187370   3.3397   65.74 -0.2413 -0.0913  0.1500   997.1781  0.112291 -457.779056 -457.771376 -457.770432 -457.811386  28.979 -1570.685775 -1579.198562 -1587.495486 -1467.948119
81907    gdb_81908              OC1C2CN2C(=N)C1=O       2.35074    1.984310    1.209390   2.3841   66.92 -0.2502 -0.0906  0.1596   980.4060  0.113072 -453.928345 -453.920697 -453.919753 -453.960894  28.724 -1503.490856 -1512.023096 -1520.320020 -1400.530435
81908    gdb_81909              OC1C2CN2C(=O)C1=O       2.40880    1.934830    1.204440   3.3734   61.95 -0.2504 -0.1016  0.1487   967.3186  0.100407 -473.817914 -473.810282 -473.809338 -473.850604  28.145 -1446.465348 -1454.119076 -1461.823004 -1350.330970
81909    gdb_81910              OC1C2NC2C(=O)C1=O       2.46812    1.842090    1.202390   4.1397   62.11 -0.2442 -0.0917  0.1525   974.7335  0.100531 -473.814520 -473.806894 -473.805950 -473.846752  28.383 -1444.335583 -1451.993075 -1459.697003 -1347.913805
81910    gdb_81911              OC1C2OC2C(=O)C1=O       2.50811    1.856010    1.207600   3.1807   58.46 -0.2541 -0.1039  0.1503   955.5208  0.087838 -493.693766 -493.686244 -493.685300 -493.726009  27.524 -1380.832299 -1387.666500 -1394.777432 -1291.154988
81911    gdb_81912             CC1C(C)C(=O)C2CN12       2.31971    1.730580    1.207080   2.4184   78.26 -0.2363 -0.0214  0.2149  1089.1351  0.171131 -403.153730 -403.145127 -403.144183 -403.186657  33.226 -1929.516756 -1941.893744 -1953.155648 -1793.930259
81912    gdb_81913             CC1C(O)C(=O)C2CN12       2.48437    1.709810    1.269390   1.2434   71.97 -0.2398 -0.0338  0.2060  1027.9445  0.147710 -439.079147 -439.070856 -439.069912 -439.111752  31.836 -1746.382020 -1757.177057 -1767.252969 -1623.708403
81913    gdb_81914               CC1C(O)C2CC2C1=O       2.19221    1.852180    1.185510   2.6940   74.64 -0.2355 -0.0124  0.2231  1069.3526  0.159310 -423.043675 -423.035112 -423.034168 -423.078400  32.723 -1872.727192 -1884.240727 -1894.909635 -1745.006520
81914    gdb_81915               CC1C(O)C2CN2C1=O       2.17307    1.978460    1.260130   3.8776   71.10 -0.2457 -0.0049  0.2409  1022.7069  0.147843 -439.090586 -439.082308 -439.081363 -439.123394  31.622 -1753.560095 -1764.363290 -1774.438575 -1631.013863
81915    gdb_81916               CC1C(O)C2NC2C1=O       2.38428    1.730040    1.234700   2.8039   70.85 -0.2383 -0.0242  0.2141  1035.9162  0.148504 -439.084750 -439.076526 -439.075581 -439.117645  31.627 -1749.897953 -1760.735033 -1770.810318 -1627.406313
81916    gdb_81917               CC1C(O)C2OC2C1=O       2.44380    1.713590    1.252560   1.6427   67.19 -0.2474 -0.0372  0.2102  1015.1038  0.135597 -458.965221 -458.957053 -458.956109 -458.998024  30.971 -1687.163368 -1697.147036 -1706.629952 -1571.351562
81917    gdb_81918               CC1C2CC2C(=O)C1C       2.26034    1.686750    1.189970   3.1062   81.55 -0.2317 -0.0089  0.2228  1121.7276  0.183104 -387.118200 -387.109479 -387.108535 -387.151255  34.024 -2055.825533 -2069.017655 -2080.872555 -1913.941983
81918    gdb_81919               CC1C2CC2C(=O)C1O       2.41556    1.667930    1.251960   2.0476   75.15 -0.2327 -0.0207  0.2120  1060.1562  0.159751 -423.044035 -423.035628 -423.034684 -423.076753  32.614 -1872.953095 -1884.564522 -1895.233430 -1743.973013
81919    gdb_81920               CC1C2CC2C(=O)N1C       2.17364    1.925950    1.149640   3.7921   79.68 -0.2322  0.0303  0.2625  1103.8095  0.172056 -403.189706 -403.181108 -403.180164 -403.222628  32.878 -1952.092020 -1964.472145 -1975.734049 -1816.502386
81920    gdb_81921               CC1C2CN2C(=O)C1C       2.06033    1.970600    1.215680   3.8001   77.71 -0.2431 -0.0041  0.2390  1082.6776  0.171458 -403.163482 -403.154922 -403.153978 -403.196665  32.933 -1935.636224 -1948.040195 -1959.302099 -1800.210369
81921    gdb_81922               CC1C2CN2C(=O)C1O       2.19538    1.956330    1.278960   3.1046   70.73 -0.2551 -0.0174  0.2376  1014.0375  0.148157 -439.090314 -439.082154 -439.081210 -439.122966  31.345 -1753.389413 -1764.266654 -1774.342566 -1630.745289
81922    gdb_81923               CC1C2CN2C(=O)N1C       2.19959    1.985730    1.178330   4.8121   76.01 -0.2426  0.0338  0.2764  1070.7401  0.160243 -419.230468 -419.221948 -419.221004 -419.263448  31.960 -1829.066371 -1840.606261 -1851.275169 -1699.890506
81923    gdb_81924               CC1C2NC2C(=O)C1C       2.35740    1.667770    1.226190   3.3588   78.27 -0.2287 -0.0165  0.2122  1090.4915  0.171633 -403.157980 -403.149399 -403.148455 -403.190911  33.226 -1932.183670 -1944.574462 -1955.836366 -1796.599683
81924    gdb_81925               CC1C2NC2C(=O)C1O       2.49796    1.634870    1.301620   4.6003   71.55 -0.2289 -0.0292  0.1998  1030.3850  0.148622 -439.083725 -439.075656 -439.074712 -439.116088  31.358 -1749.254756 -1760.189100 -1770.265012 -1626.429282
81925    gdb_81926               CC1C2NC2C(=O)N1C       2.21208    1.942410    1.164370   4.1003   76.34 -0.2302  0.0220  0.2521  1078.1982  0.160568 -419.226786 -419.218306 -419.217362 -419.259660  32.108 -1826.755883 -1838.320873 -1848.989781 -1697.513501
81926    gdb_81927               CC1C2OC2C(=O)C1C       2.41121    1.670030    1.239970   2.9763   74.48 -0.2389 -0.0295  0.2093  1068.3027  0.158856 -423.040401 -423.031906 -423.030962 -423.073341  32.427 -1870.672727 -1882.228933 -1892.897841 -1741.831952
81927    gdb_81928               CC1C2OC2C(=O)C1O       2.16276    1.994100    1.228020   2.9410   67.82 -0.2513 -0.0407  0.2106  1014.8625  0.135257 -458.962078 -458.953907 -458.952963 -458.994886  30.916 -1685.191107 -1695.172893 -1704.655809 -1569.382439
81928    gdb_81929               CC1C2OC2C(=O)N1C       2.23940    1.952910    1.173020   4.0349   72.35 -0.2401  0.0074  0.2475  1056.9810  0.147713 -439.108170 -439.099730 -439.098786 -439.141105  31.404 -1764.594214 -1775.295752 -1785.371664 -1642.127675
81929    gdb_81930               CC1N(C)C2CC2C1=O       2.10215    1.803130    1.175410   2.9707   79.95 -0.2075 -0.0155  0.1920  1118.7633  0.170292 -403.150885 -403.142029 -403.141085 -403.184644  33.557 -1927.731493 -1939.949721 -1951.211625 -1792.667084
81930    gdb_81931               OC1C2CC2C(=O)C1O       2.44873    1.694560    1.273820   0.9316   67.86 -0.2413 -0.0293  0.2119  1006.8253  0.136316 -458.969931 -458.961785 -458.960841 -459.002449  31.349 -1690.118935 -1700.116409 -1709.599325 -1574.128289
81931    gdb_81932               OC1C2CN2C(=N)C1O       2.21951    2.005360    1.293190   3.6551   68.67 -0.2433  0.0016  0.2450   983.4201  0.137192 -455.116181 -455.108174 -455.107229 -455.148711  30.748 -1621.017017 -1631.101086 -1640.583375 -1504.673711
81932    gdb_81933               OC1C2CN2C(=O)C1O       2.35518    1.973740    1.340580   2.0284   63.93 -0.2628 -0.0225  0.2403   947.7375  0.125350 -475.020091 -475.012640 -475.011696 -475.051878  29.182 -1572.990615 -1582.535027 -1591.424947 -1462.918634
81933    gdb_81934               OC1C2NC2C(=O)C1O       2.54958    1.669710    1.329110   3.5841   64.27 -0.2439 -0.0410  0.2029   973.0076  0.125681 -475.010157 -475.002677 -475.001733 -475.041943  29.413 -1566.756941 -1576.283155 -1585.173075 -1456.684332
81934    gdb_81935               OC1C2OC2C(=O)C1O       2.54191    1.746050    1.279650   1.1763   60.64 -0.2484 -0.0516  0.1968   965.1489  0.111514 -494.885467 -494.877326 -494.876381 -494.918560  29.960 -1500.783782 -1509.006660 -1517.302957 -1398.268892
81935    gdb_81936             CC1=C(C)C(O)C2CC12       2.07820    1.804870    1.091490   1.7328   85.02 -0.2171  0.0217  0.2389  1171.3606  0.181981 -387.099076 -387.089801 -387.088857 -387.132579  35.549 -2043.825051 -2056.669533 -2068.524433 -1902.222625
81936    gdb_81937             CC1=C(C)C(O)C2NC12       2.12441    1.832650    1.118100   2.4796   81.42 -0.2228  0.0158  0.2386  1137.9804  0.171099 -403.140502 -403.131574 -403.130630 -403.173735  34.229 -1921.216067 -1933.389114 -1944.651019 -1785.821588
81937    gdb_81938             CC1=C(C)C(O)C2OC12       2.14991    1.836260    1.121200   2.2374   77.25 -0.2333  0.0018  0.2350  1119.4728  0.158116 -423.022074 -423.013148 -423.012204 -423.055403  33.673 -1859.172370 -1870.458119 -1881.127027 -1730.575696
81938    gdb_81939               CC1C2CC2C(C)=C1C       2.05309    1.777120    1.077000   0.1638   92.55 -0.2079  0.0333  0.2413  1223.6515  0.205354 -351.173232 -351.163731 -351.162787 -351.206844  36.807 -2226.691841 -2241.172239 -2254.213131 -2072.042876
81939    gdb_81940               CC1C2NC2C(C)=C1C       2.08734    1.792100    1.088760   1.3432   89.12 -0.2143  0.0270  0.2412  1198.1206  0.194061 -367.212846 -367.203494 -367.202550 -367.246372  35.939 -2102.945811 -2116.630528 -2129.078424 -1954.620254
81940    gdb_81941               CC1C2OC2C(C)=C1C       2.11618    1.797170    1.095340   1.8888   84.83 -0.2234  0.0141  0.2375  1176.8864  0.181262 -387.096828 -387.087535 -387.086591 -387.130388  35.233 -2042.414411 -2055.247597 -2067.102497 -1900.847753
81941    gdb_81942               CC1C2CC2C(C)C1=O       2.24461    1.756230    1.157520   2.6526   81.43 -0.2370 -0.0152  0.2217  1134.1211  0.182468 -387.122619 -387.113767 -387.112823 -387.155896  34.167 -2058.598495 -2071.708413 -2083.563313 -1916.854252
81942    gdb_81943               CC1C2CC2C(O)C1=O       2.33003    1.778290    1.184670   2.7146   74.16 -0.2502 -0.0297  0.2205  1074.6696  0.159190 -423.046526 -423.038092 -423.037148 -423.079394  32.565 -1874.516220 -1886.110704 -1896.779612 -1745.630264
81943    gdb_81944               CC1C2CC2N(C)C1=O       2.23608    1.860090    1.157640   3.4362   79.53 -0.2276  0.0298  0.2574  1108.9640  0.171755 -403.187125 -403.178397 -403.177453 -403.220326  33.043 -1950.472420 -1962.770968 -1974.032872 -1815.057860
81944    gdb_81945               CC1C2CN2C(C)C1=O       2.30369    1.786080    1.182070   1.6359   77.99 -0.2253 -0.0238  0.2015  1100.3743  0.170636 -403.158228 -403.149485 -403.148541 -403.191431  33.332 -1932.339292 -1944.628428 -1955.890332 -1796.925987
81945    gdb_81946               CC1C2NC2C(C)C1=O       2.27300    1.793670    1.180740   3.8278   78.32 -0.2364 -0.0114  0.2250  1103.5934  0.171280 -403.165938 -403.157284 -403.156339 -403.199052  33.236 -1937.177386 -1949.522371 -1960.783647 -1801.708233
81946    gdb_81947               CC1C2NC2C(O)C1=O       2.38036    1.776420    1.192000   4.3231   70.83 -0.2346 -0.0208  0.2139  1054.4836  0.147646 -439.086186 -439.077656 -439.076712 -439.119594  32.073 -1750.799056 -1761.444118 -1771.520030 -1628.629328
81947    gdb_81948               CC1C2OC2C(C)C1=O       2.28329    1.818740    1.195430   2.8346   74.46 -0.2450 -0.0197  0.2253  1080.1276  0.158458 -423.049241 -423.040638 -423.039694 -423.082455  32.474 -1876.219907 -1887.708342 -1898.377250 -1747.551069
81948    gdb_81949               CC1C2OC2C(O)C1=O       2.43221    1.801070    1.205500   3.3704   67.20 -0.2607 -0.0335  0.2272  1029.9627  0.134927 -458.969855 -458.961620 -458.960676 -459.002612  31.023 -1690.071245 -1700.012870 -1709.495786 -1574.230573
81949    gdb_81950               CC1N2CC2C(O)C1=O       2.39140    1.811150    1.210080   1.1098   70.81 -0.2385 -0.0390  0.1994  1041.1725  0.147338 -439.079894 -439.071580 -439.070636 -439.112683  31.745 -1746.850769 -1757.631374 -1767.707286 -1624.292614
81950    gdb_81951               CN1C2CC2C(O)C1=O       2.28576    1.909370    1.187910   3.4078   72.23 -0.2368  0.0153  0.2521  1048.8801  0.148582 -439.110519 -439.102204 -439.101260 -439.143406  31.398 -1766.068232 -1776.848209 -1786.924121 -1643.571573
81951    gdb_81952               CN1C2CC2N(C)C1=O       2.32686    1.906270    1.156280   3.5485   77.05 -0.2160  0.0635  0.2794  1086.4865  0.160003 -419.238733 -419.229873 -419.228929 -419.272377  32.365 -1834.252733 -1845.579270 -1856.248178 -1705.493533
81952    gdb_81953               OC1C2CC2C(O)C1=O       2.39947    1.805230    1.212050   1.6525   66.99 -0.2631 -0.0446  0.2185  1016.3462  0.135727 -458.969224 -458.961102 -458.960158 -459.001801  31.193 -1689.675287 -1699.687820 -1709.170736 -1573.721663
81953    gdb_81954               OC1C2NC2C(O)C1=O       2.50446    1.785790    1.223200   2.8067   63.65 -0.2574 -0.0392  0.2182   994.5062  0.124129 -475.008953 -475.000852 -474.999908 -475.041414  30.615 -1566.001420 -1575.137951 -1584.027871 -1456.352380
81954    gdb_81955               OC1C2OC2C(O)C1=O       2.53709    1.799900    1.228850   2.6196   59.96 -0.2753 -0.0485  0.2268   975.9893  0.111262 -494.889881 -494.881881 -494.880937 -494.922342  29.817 -1503.553607 -1511.864964 -1520.161888 -1400.642131
81955    gdb_81956              CC1C(O)C(O)C2CN12       2.50330    1.665520    1.268840   2.6569   74.01 -0.2243  0.0460  0.2703  1056.9853  0.171867 -440.261369 -440.252921 -440.251977 -440.293827  33.550 -1860.385345 -1872.858969 -1884.120873 -1724.248522
81956    gdb_81957                CC1C(O)C2CC2C1O       2.36257    1.673680    1.389940   2.3738   76.82 -0.2515  0.0557  0.3072  1048.6308  0.183615 -424.218907 -424.210398 -424.209453 -424.251319  34.459 -1982.344229 -1995.668755 -2007.523028 -1839.801167
81957    gdb_81958                CC1C(O)C2CN2C1C       2.20251    1.746090    1.341090   2.1950   80.46 -0.2202  0.0591  0.2793  1081.3195  0.194915 -404.326579 -404.317702 -404.316758 -404.359419  35.390 -2037.638440 -2051.620595 -2064.068491 -1888.626387
81958    gdb_81959                CC1C(O)C2NC2C1O       2.12401    1.878940    1.321010   3.4644   73.07 -0.2469  0.0531  0.3000  1040.3448  0.172525 -440.266141 -440.257736 -440.256792 -440.298953  33.361 -1863.379818 -1875.880425 -1887.142329 -1727.465134
81959    gdb_81960                CC1C(O)C2OC2C1O       2.09538    1.936470    1.318620   2.2764   69.40 -0.2596  0.0536  0.3132  1022.9437  0.159491 -460.146642 -460.138187 -460.137243 -460.179662  32.911 -1800.664058 -1812.244737 -1822.913645 -1671.617460
81960    gdb_81961                CC1C2CC2C(C)C1C       2.24154    1.577560    1.165400   0.3147   91.09 -0.2588  0.0756  0.3345  1214.3498  0.230039 -352.364242 -352.354832 -352.353888 -352.397564  37.727 -2346.209715 -2362.524322 -2376.751206 -2178.007810
81961    gdb_81962                CC1C2CC2C(C)C1O       2.38967    1.593100    1.219230   1.4523   84.56 -0.2563  0.0656  0.3219  1149.7588  0.206555 -388.297187 -388.288057 -388.287113 -388.330191  36.367 -2167.798866 -2182.511443 -2195.552335 -2012.512352
81962    gdb_81963                CC1C2CC2C(O)C1C       2.26974    1.617290    1.183390   1.4564   84.05 -0.2515  0.0643  0.3157  1158.0639  0.206479 -388.289593 -388.280335 -388.279390 -388.323014  36.504 -2163.033563 -2177.665818 -2190.706083 -2008.008720
81963    gdb_81964                CC1C2CC2C(O)C1O       2.41098    1.626730    1.239780   2.6435   76.96 -0.2465  0.0519  0.2983  1094.0246  0.183228 -424.224605 -424.215724 -424.214780 -424.257472  35.048 -1985.919775 -1999.010868 -2010.865768 -1843.662230
81964    gdb_81965                CC1C2CN2C(C)C1O       2.45500    1.626190    1.242690   1.5755   80.99 -0.2186  0.0622  0.2808  1115.6711  0.194816 -404.335550 -404.326549 -404.325605 -404.368445  35.513 -2043.267823 -2057.172167 -2069.620063 -1894.290284
81965    gdb_81966                CC1C2NC2C(C)C1O       2.51693    1.580170    1.249090   3.1170   81.15 -0.2439  0.0687  0.3126  1118.5769  0.195749 -404.346531 -404.337777 -404.336832 -404.379306  34.815 -2050.158499 -2064.217838 -2076.665107 -1901.105659
81966    gdb_81967                CC1C2NC2C(O)C1C       2.36501    1.627550    1.212010   2.2637   80.29 -0.2345  0.0687  0.3032  1122.8575  0.195721 -404.337296 -404.328431 -404.327487 -404.370342  35.233 -2044.363454 -2058.353139 -2070.801035 -1895.480668
81967    gdb_81968                CC1C2NC2C(O)C1O       2.55855    1.616730    1.277570   3.3605   73.53 -0.2401  0.0645  0.3047  1058.3512  0.172980 -440.274133 -440.265988 -440.265044 -440.306306  32.803 -1868.394870 -1881.058629 -1892.320533 -1732.079207
81968    gdb_81969                CC1C2OC2C(C)C1C       2.41242    1.576290    1.204410   1.8023   84.10 -0.2500  0.0804  0.3304  1159.7645  0.205868 -388.295458 -388.286300 -388.285356 -388.328627  36.067 -2166.713903 -2181.408909 -2194.449801 -2011.530928
81969    gdb_81970                CC1C2OC2C(C)C1O       2.56110    1.589760    1.254800   2.5277   77.28 -0.2561  0.0801  0.3362  1099.4187  0.182807 -424.229531 -424.220800 -424.219856 -424.262361  34.242 -1989.010885 -2002.196104 -2014.051004 -1846.730122
81970    gdb_81971                CC1C2OC2C(O)C1C       2.07961    1.862710    1.301720   2.3653   76.49 -0.2515  0.0692  0.3207  1073.2484  0.182919 -424.219824 -424.211090 -424.210146 -424.252946  34.291 -1982.919655 -1996.102991 -2007.957891 -1840.822124
81971    gdb_81972                CC1C2OC2C(O)C1O       2.60068    1.626310    1.282720   2.8075   69.71 -0.2516  0.0728  0.3245  1040.0326  0.159974 -460.155846 -460.147705 -460.146761 -460.188085  32.297 -1806.439651 -1818.217368 -1828.886276 -1676.902968
81972    gdb_81973                OC1C2CC2C(O)C1O       2.40977    1.754790    1.415980   1.4217   69.30 -0.2576  0.0592  0.3168   986.2391  0.161254 -460.151621 -460.143817 -460.142873 -460.183569  31.979 -1803.788426 -1815.777613 -1826.446521 -1674.069138
81973    gdb_81974                OC1C2NC2C(O)C1O       2.60178    1.648430    1.305130   2.5173   66.06 -0.2500  0.0594  0.3094  1000.4751  0.149943 -476.200011 -476.192362 -476.191418 -476.231674  31.080 -1685.549415 -1696.746685 -1706.822597 -1562.028661
81974    gdb_81975                OC1C2OC2C(O)C1O       2.64220    1.656780    1.309490   1.4817   62.30 -0.2614  0.0583  0.3197   983.2440  0.136900 -496.080277 -496.072614 -496.071670 -496.112012  30.639 -1622.686191 -1632.986123 -1642.469039 -1505.948181
81975    gdb_81976             CC1(C#C)C(O)C2CN12       2.48355    1.456470    1.326930   1.8722   77.88 -0.2362  0.0399  0.2761  1064.6389  0.145399 -401.860339 -401.851374 -401.850430 -401.893401  34.493 -1745.753883 -1756.126607 -1766.202519 -1623.623062
81976    gdb_81977               CC1(C#C)C2CC2C1O       2.46024    1.422520    1.294600   0.6026   81.28 -0.2417  0.0527  0.2944  1096.2382  0.157160 -385.824914 -385.815802 -385.814858 -385.858104  35.353 -1872.128548 -1883.298209 -1893.967117 -1743.700674
81977    gdb_81978               CC1(C#C)C2NC2C1O       2.54264    1.422820    1.315660   2.5583   77.71 -0.2396  0.0480  0.2876  1067.9167  0.146242 -401.867481 -401.858742 -401.857798 -401.900364  34.042 -1750.235553 -1760.750093 -1770.826005 -1627.992407
81978    gdb_81979               CC1(C#C)C2OC2C1O       2.55341    1.428640    1.320980   1.3609   73.80 -0.2460  0.0400  0.2859  1049.8134  0.133280 -421.749398 -421.740682 -421.739738 -421.782357  33.424 -1688.408346 -1698.048767 -1707.531683 -1572.950455
81979    gdb_81980             CC1(C#N)C(N)C2CN12       2.40868    1.463470    1.322020   4.8858   76.18 -0.2439  0.0227  0.2667  1065.2286  0.147877 -398.087131 -398.078414 -398.077470 -398.120035  33.303 -1727.192795 -1737.720513 -1747.796425 -1604.602636
81980    gdb_81981             CC1(C#N)C(O)C2CN12       2.48247    1.469670    1.337300   4.0758   72.48 -0.2574  0.0206  0.2780  1038.2045  0.135145 -417.967729 -417.959113 -417.958169 -418.000646  32.389 -1664.537904 -1674.240448 -1683.723364 -1548.693467
81981    gdb_81982               CC1(C#N)C2CC2C1O       2.45968    1.435010    1.305070   2.9718   75.89 -0.2703  0.0345  0.3049  1069.1991  0.147091 -401.933723 -401.925003 -401.924058 -401.966708  33.139 -1791.803004 -1802.329467 -1812.404752 -1669.623864
81982    gdb_81983               CC1(C#N)C2NC2C1N       2.46652    1.442500    1.315530   4.6931   76.15 -0.2405  0.0368  0.2773  1064.6569  0.148402 -398.093160 -398.084490 -398.083546 -398.126024  33.177 -1730.976046 -1741.533258 -1751.609170 -1608.360788
81983    gdb_81984               CC1(C#N)C2NC2C1O       2.54180    1.435510    1.325750   4.4821   72.32 -0.2626  0.0294  0.2921  1041.0947  0.136059 -417.975606 -417.967234 -417.966290 -418.008320  31.880 -1669.480792 -1679.336448 -1688.819364 -1553.508971
81984    gdb_81985               CC1(C#N)C2OC2C1N       2.48868    1.447130    1.321450   3.5729   72.32 -0.2497  0.0273  0.2770  1045.6985  0.135507 -417.975432 -417.966816 -417.965871 -418.008339  32.479 -1669.371605 -1679.074149 -1688.556438 -1553.520894
81985    gdb_81986               CC1(C#N)C2OC2C1O       2.55099    1.440870    1.330410   2.9871   68.51 -0.2739  0.0201  0.2940  1023.5766  0.123038 -437.856415 -437.848053 -437.847109 -437.889219  31.303 -1606.958305 -1615.931684 -1624.821604 -1497.780524
81986    gdb_81987               CC1C2CC2C1(C)C#C       2.35656    1.414870    1.274130   0.6364   88.25 -0.2457  0.0566  0.3024  1148.5125  0.180732 -349.896847 -349.887538 -349.886593 -349.930064  36.614 -2053.600386 -2066.424160 -2078.278433 -1912.074516
81987    gdb_81988               CC1C2CC2C1(C)C#N       2.35463    1.427940    1.284950   4.0735   82.66 -0.2740  0.0385  0.3125  1121.0316  0.170627 -366.006041 -365.997103 -365.996159 -366.039085  34.429 -1973.516433 -1985.683832 -1996.945736 -1838.259378
81988    gdb_81989               CC1C2CC2C1(N)C#N       2.41625    1.445530    1.283840   3.0550   79.66 -0.2633  0.0297  0.2930  1096.3055  0.159618 -382.052320 -382.043450 -382.042506 -382.085374  33.997 -1853.952750 -1865.273640 -1875.942548 -1725.079344
81989    gdb_81990               CC1C2CC2C1(O)C#C       2.46601    1.441920    1.281350   1.1398   81.48 -0.2485  0.0335  0.2820  1102.1341  0.156967 -385.825235 -385.816105 -385.815161 -385.858449  35.390 -1872.329979 -1883.488344 -1894.157252 -1743.917164
81990    gdb_81991               CC1C2CC2C1(O)C#N       2.46044    1.454360    1.291090   3.3917   76.00 -0.2758  0.0140  0.2898  1075.7121  0.146777 -401.931998 -401.923276 -401.922331 -401.964968  33.230 -1790.720551 -1801.245759 -1811.321044 -1668.531998
81991    gdb_81992               CC1C2CN2C1(C)C#C       2.37512    1.451720    1.303450   1.9317   84.73 -0.2338  0.0427  0.2765  1117.2325  0.168850 -365.933282 -365.924051 -365.923107 -365.966491  35.834 -1927.859505 -1939.843045 -1951.104949 -1792.705989
81992    gdb_81993               CC1C2CN2C1(C)C#N       2.37346    1.465070    1.314190   4.9891   79.13 -0.2537  0.0232  0.2770  1090.4343  0.158580 -382.041055 -382.032159 -382.031215 -382.074134  33.750 -1846.883861 -1858.188436 -1868.857344 -1718.026143
81993    gdb_81994               CC1C2NC2C1(C)C#C       2.41540    1.418440    1.288270   1.4009   84.97 -0.2328  0.0537  0.2865  1122.6103  0.169308 -365.937590 -365.928419 -365.927475 -365.970732  35.805 -1930.562814 -1942.584004 -1953.845908 -1795.367255
81994    gdb_81995               CC1C2NC2C1(C)C#N       2.41324    1.431740    1.299060   3.7213   79.44 -0.2496  0.0349  0.2844  1095.1634  0.159097 -382.046514 -382.037696 -382.036752 -382.079511  33.668 -1850.309433 -1861.662953 -1872.331861 -1721.400259
81995    gdb_81996               CC1C2NC2C1(N)C#N       2.47331    1.453810    1.301350   4.2053   76.12 -0.2455  0.0234  0.2689  1068.8233  0.148212 -398.091308 -398.082659 -398.081715 -398.124165  33.128 -1729.813900 -1740.384289 -1750.460201 -1607.194249
81996    gdb_81997               CC1C2NC2C1(O)C#C       2.52992    1.439380    1.296070   2.1048   78.16 -0.2321  0.0297  0.2618  1078.2449  0.145331 -401.861049 -401.851987 -401.851043 -401.894263  34.686 -1746.199415 -1756.511270 -1766.587182 -1624.163974
81997    gdb_81998               CC1C2NC2C1(O)C#N       2.51399    1.468780    1.307400   5.1667   72.32 -0.2633  0.0157  0.2790  1047.7651  0.135637 -417.972489 -417.964103 -417.963159 -418.005212  31.994 -1667.524846 -1677.371718 -1686.854634 -1551.558673
81998    gdb_81999               CC1C2OC2C1(C)C#C       2.44278    1.422090    1.295410   1.2382   80.98 -0.2504  0.0454  0.2958  1102.6881  0.156442 -385.821856 -385.812745 -385.811801 -385.855049  35.072 -1870.209626 -1881.379914 -1892.048822 -1741.783634
81999    gdb_82000               CC1C2OC2C1(C)C#N       2.44056    1.435000    1.305660   2.7270   75.54 -0.2753  0.0256  0.3009  1075.6550  0.146227 -401.929728 -401.920978 -401.920033 -401.962751  32.941 -1789.296105 -1799.803744 -1809.879028 -1667.140811
82000    gdb_82001               CC1C2OC2C1(N)C#N       2.50791    1.448160    1.305750   1.5688   72.50 -0.2668  0.0168  0.2836  1052.5020  0.134965 -417.971055 -417.962272 -417.961328 -418.004228  32.663 -1666.624998 -1676.222749 -1685.705665 -1550.941204
82001    gdb_82002               CC1C2OC2C1(O)C#C       2.56379    1.443350    1.303700   2.7650   74.22 -0.2481  0.0212  0.2693  1058.0291  0.132517 -421.745097 -421.736112 -421.735167 -421.778330  33.924 -1685.709430 -1695.181051 -1704.663339 -1570.423476
82002    gdb_82003               CC1C2OC2C1(O)C#N       2.55708    1.456190    1.314330   2.3848   68.85 -0.2746  0.0008  0.2753  1031.6744  0.122237 -437.850370 -437.841791 -437.840847 -437.883336  31.821 -1603.165013 -1612.002223 -1620.892143 -1494.088889
82003    gdb_82004               CC1N2CC2C1(C)C#N       2.46178    1.415560    1.297350   4.2783   79.09 -0.2499  0.0298  0.2798  1097.2108  0.158904 -382.042298 -382.033475 -382.032531 -382.075269  33.601 -1847.663855 -1859.014238 -1869.683146 -1718.738366
82004    gdb_82005               CC1N2CC2C1(N)C#N       2.53071    1.430720    1.296650   3.3765   76.19 -0.2469  0.0189  0.2658  1072.5238  0.147801 -398.088371 -398.079583 -398.078639 -398.121408  33.200 -1727.970906 -1738.454071 -1748.529983 -1605.464206
82005    gdb_82006               CC1N2CC2C1(O)C#C       2.58008    1.428020    1.295200   1.7236   77.97 -0.2346  0.0235  0.2580  1078.0719  0.145276 -401.862408 -401.853398 -401.852453 -401.895555  34.521 -1747.052199 -1757.396685 -1767.471970 -1624.974716
82006    gdb_82007               CC1N2CC2C1(O)C#N       2.57620    1.439280    1.303660   3.2135   72.61 -0.2541  0.0028  0.2569  1052.2589  0.134941 -417.967673 -417.959036 -417.958091 -418.000615  32.446 -1664.502763 -1674.192129 -1683.674418 -1548.674014
82007    gdb_82008               CN1C2CC2C1(C)C#N       2.44813    1.470050    1.323820   4.5424   79.66 -0.2278  0.0284  0.2562  1081.8052  0.158251 -382.035652 -382.026756 -382.025812 -382.068691  33.844 -1843.493430 -1854.798005 -1865.466913 -1714.610612
82008    gdb_82009               NC1(C#N)C2CC2C1O       2.53080    1.461330    1.321860   4.7996   72.22 -0.2521  0.0252  0.2773  1038.1200  0.135805 -417.976790 -417.968008 -417.967064 -418.009974  32.891 -1670.223763 -1679.822140 -1689.305056 -1554.546871
82009    gdb_82010               NC1(C#N)C2NC2C1O       2.59406    1.447100    1.340050   4.8726   68.75 -0.2449  0.0189  0.2637  1014.7184  0.125135 -434.019774 -434.011539 -434.010594 -434.052331  31.476 -1548.592438 -1557.644883 -1566.534175 -1438.899472
82010    gdb_82011               NC1(C#N)C2OC2C1O       2.60530    1.453290    1.345090   3.4797   65.01 -0.2531  0.0084  0.2615   997.2100  0.111994 -453.899550 -453.891282 -453.890338 -453.932252  30.975 -1485.421735 -1493.564919 -1501.861843 -1382.557322
82011    gdb_82012               NC1C2CC2C1(N)C#N       2.45379    1.449040    1.291660   2.8744   76.76 -0.2416  0.0264  0.2680  1069.7454  0.148963 -398.100183 -398.091459 -398.090515 -398.133107  33.518 -1735.383042 -1745.906368 -1755.982280 -1612.805434
82012    gdb_82013               NC1C2CC2C1(O)C#N       2.50476    1.462160    1.291350   3.2755   73.17 -0.2459  0.0112  0.2570  1050.2972  0.136111 -417.979713 -417.971130 -417.970185 -418.012534  32.769 -1672.057971 -1681.781223 -1691.263512 -1556.153294
82013    gdb_82014               NC1C2NC2C1(N)C#N       2.54636    1.446050    1.314970   4.1065   73.16 -0.2349  0.0210  0.2559  1040.7710  0.137620 -414.139582 -414.131114 -414.130170 -414.172249  32.594 -1611.502098 -1621.296886 -1630.779802 -1495.140594
82014    gdb_82015               NC1C2NC2C1(O)C#N       2.59345    1.445600    1.319690   2.2831   69.95 -0.2382  0.0075  0.2458  1024.2135  0.124457 -434.015410 -434.006925 -434.005981 -434.048197  32.047 -1545.853989 -1554.749556 -1563.639476 -1436.305350
82015    gdb_82016               NC1C2OC2C1(N)C#N       2.56541    1.450850    1.320140   2.6249   69.39 -0.2424  0.0120  0.2544  1022.6772  0.124612 -434.020896 -434.012439 -434.011495 -434.053670  31.975 -1549.296503 -1558.209641 -1567.099561 -1439.739707
82016    gdb_82017               NC1C2OC2C1(O)C#N       2.61730    1.451890    1.325440   1.7319   66.14 -0.2460 -0.0022  0.2438  1005.3849  0.111523 -453.897295 -453.888849 -453.887905 -453.930132  31.378 -1484.006702 -1492.038189 -1500.335113 -1381.227003
82017    gdb_82018               OC1C2CC2C1(O)C#C       2.57563    1.460410    1.302350   1.6537   74.29 -0.2524  0.0206  0.2731  1047.4850  0.133971 -421.754270 -421.745614 -421.744670 -421.787153  33.595 -1691.465570 -1701.143641 -1710.626557 -1575.959988
82018    gdb_82019               OC1C2CC2C1(O)C#N       2.56118    1.485540    1.308640   4.1533   68.77 -0.2843  0.0149  0.2992  1020.7678  0.123899 -437.859811 -437.851668 -437.850724 -437.892293  31.273 -1609.089326 -1618.200129 -1627.090049 -1499.709487
82019    gdb_82020               OC1C2NC2C1(O)C#C       2.61517    1.450160    1.322450   3.7487   70.60 -0.2362  0.0285  0.2646  1025.8444  0.122550 -437.791810 -437.783296 -437.782352 -437.824994  32.666 -1566.418086 -1575.296084 -1584.186004 -1457.478759
82020    gdb_82021               OC1C2NC2C1(O)C#N       2.61694    1.461900    1.332770   5.9102   65.34 -0.2609  0.0079  0.2688   999.4693  0.112205 -453.897545 -453.889417 -453.888473 -453.930307  30.631 -1484.163579 -1492.394615 -1500.691539 -1381.336817
82021    gdb_82022               OC1C2OC2C1(O)C#C       2.71745    1.472150    1.325610   2.2154   66.38 -0.2536  0.0229  0.2765   999.1976  0.110119 -457.673381 -457.665223 -457.664279 -457.705803  31.476 -1504.373761 -1512.586599 -1520.883523 -1401.693836
82022    gdb_82023               OC1C2OC2C1(O)C#N       2.65259    1.482500    1.332190   2.7539   61.71 -0.2711 -0.0002  0.2709   979.1231  0.098892 -473.776723 -473.768527 -473.767583 -473.809394  30.250 -1420.617625 -1427.917437 -1435.621365 -1324.471324
82023    gdb_82024             CC1(C=O)C(O)C2CN12       2.37701    1.498020    1.355180   1.6635   71.59 -0.2443 -0.0285  0.2158  1046.4037  0.145421 -439.041490 -439.032463 -439.031519 -439.075325  33.291 -1722.751913 -1733.085104 -1743.161016 -1600.850133
82024    gdb_82025               CC1(C=O)C2CC2C1O       2.26819    1.458580    1.386890   1.5568   75.44 -0.2474 -0.0244  0.2229  1070.9370  0.157263 -423.003373 -422.994238 -422.993294 -423.037248  34.053 -1847.437324 -1858.591924 -1869.260832 -1719.183270
82025    gdb_82026               CC1(C=O)C2NC2C1O       2.39149    1.500750    1.336630   1.9149   72.08 -0.2470 -0.0237  0.2233  1046.3790  0.146225 -439.046797 -439.038026 -439.037082 -439.080246  32.800 -1726.082104 -1736.575937 -1746.651849 -1603.938104
82026    gdb_82027               CC1(C=O)C2OC2C1O       2.38857    1.508680    1.353750   1.0387   68.18 -0.2544 -0.0312  0.2232  1026.7183  0.133133 -458.927656 -458.918861 -458.917917 -458.961284  32.277 -1663.590992 -1673.181212 -1682.664128 -1548.296881
82027    gdb_82028               CC1C2CC2C1(C)C=O       2.18026    1.451800    1.361770   2.3243   82.41 -0.2484 -0.0207  0.2277  1122.6722  0.180817 -387.076433 -387.067169 -387.066224 -387.110114  35.257 -2029.616365 -2042.467749 -2054.322021 -1888.125635
82028    gdb_82029               CC1C2CC2C1(O)C=O       2.60320    1.411380    1.229250   2.4382   76.24 -0.2617 -0.0353  0.2264  1103.5103  0.157787 -423.011223 -423.002472 -423.001528 -423.044435  33.446 -1852.363270 -1863.758833 -1874.427741 -1723.693177
82029    gdb_82030               CC1C2CN2C1(C)C=O       2.24007    1.495880    1.351940   2.7652   78.55 -0.2420 -0.0238  0.2182  1095.9497  0.169013 -403.115192 -403.105996 -403.105052 -403.148915  34.518 -1905.333815 -1917.338689 -1928.600593 -1770.246815
82030    gdb_82031               CC1C2NC2C1(C)C=O       2.22487    1.457860    1.374920   2.0377   79.13 -0.2382 -0.0246  0.2136  1097.2649  0.169425 -403.116385 -403.107281 -403.106337 -403.149958  34.436 -1906.082433 -1918.145038 -1929.406942 -1770.901307
82031    gdb_82032               CC1C2NC2C1(O)C=O       2.68275    1.405880    1.237390   3.4111   73.10 -0.2388 -0.0380  0.2008  1080.9770  0.146280 -439.046151 -439.037567 -439.036623 -439.079162  32.660 -1725.676733 -1736.287910 -1746.363822 -1603.257885
82032    gdb_82033               CC1C2OC2C1(C)C=O       2.23947    1.462980    1.386700   0.8789   75.12 -0.2551 -0.0324  0.2227  1076.9369  0.156587 -422.999958 -422.990917 -422.989972 -423.033566  33.725 -1845.294381 -1856.507967 -1867.176247 -1716.872782
82033    gdb_82034               CC1C2OC2C1(O)C=O       2.72190    1.407860    1.241490   2.8660   69.32 -0.2570 -0.0454  0.2116  1061.4863  0.133457 -458.929433 -458.920947 -458.920003 -458.962412  31.906 -1664.706076 -1674.490196 -1683.973112 -1549.004711
82034    gdb_82035               CC1N2CC2C1(C)C=O       2.27698    1.439870    1.369700   3.3092   78.65 -0.2368 -0.0286  0.2082  1099.7840  0.169174 -403.112918 -403.103770 -403.102826 -403.146615  34.398 -1903.906859 -1915.941854 -1927.203758 -1768.803544
82035    gdb_82036               CC1N2CC2C1(O)C=O       2.73461    1.395450    1.235510   0.7646   72.82 -0.2489 -0.0437  0.2052  1081.2595  0.146124 -439.048255 -439.039651 -439.038707 -439.081332  32.566 -1726.997012 -1737.595639 -1747.671551 -1604.619579
82036    gdb_82037               CN1C2CC2C1(C)C=O       2.34658    1.507860    1.314490   2.9356   79.54 -0.2155 -0.0155  0.1999  1095.5147  0.168679 -403.109632 -403.100423 -403.099479 -403.143288  34.631 -1901.844865 -1913.841582 -1925.103486 -1766.715821
82037    gdb_82038               OC1C2CC2C1(O)C=O       2.73645    1.431110    1.258740   2.2653   69.04 -0.2650 -0.0446  0.2203  1044.9179  0.134870 -458.940021 -458.931879 -458.930935 -458.972605  31.496 -1671.350141 -1681.350125 -1690.833041 -1555.400911
82038    gdb_82039               OC1C2NC2C1(O)C=O       2.80677    1.409730    1.262790   3.8898   66.44 -0.2455 -0.0406  0.2049  1029.1826  0.123088 -474.974415 -474.966254 -474.965310 -475.007037  31.122 -1544.328514 -1553.427395 -1562.317315 -1434.780503
82039    gdb_82040               OC1C2OC2C1(O)C=O       2.81527    1.425410    1.267160   2.7247   62.64 -0.2571 -0.0496  0.2075  1008.9223  0.109925 -494.855840 -494.847606 -494.846662 -494.888730  30.581 -1482.192573 -1490.357093 -1498.654017 -1379.550299
82040    gdb_82041                CC1C2CC2C11CCC1       2.58445    1.458150    1.231440   0.2307   88.97 -0.2442  0.0891  0.3332  1161.6671  0.206525 -351.119910 -351.111359 -351.110415 -351.152702  34.334 -2193.231806 -2208.308337 -2221.349230 -2038.068283
82041    gdb_82042                CC1C2CC2C11CCO1       2.65004    1.503900    1.258460   1.3863   81.77 -0.2324  0.0770  0.3094  1110.1907  0.182761 -387.046892 -387.038531 -387.037587 -387.079809  32.692 -2011.079121 -2024.497146 -2036.352046 -1869.108975
82042    gdb_82043                CC1C2CC2C11COC1       2.66637    1.447910    1.221100   2.0771   81.38 -0.2412  0.0734  0.3146  1122.7910  0.182866 -387.038286 -387.029917 -387.028972 -387.071404  32.445 -2005.678779 -2019.091784 -2030.946056 -1863.834762
82043    gdb_82044                CC1C2CN2C11COC1       2.65426    1.512740    1.261120   2.6968   77.67 -0.2394  0.0665  0.3060  1083.7443  0.171276 -403.078624 -403.070428 -403.069484 -403.111440  31.591 -1882.387065 -1895.019449 -1906.281353 -1746.730915
82044    gdb_82045                CC1C2NC2C11CCO1       2.71587    1.508370    1.271300   0.8762   78.47 -0.2287  0.0697  0.2984  1085.5230  0.171265 -403.085212 -403.076963 -403.076018 -403.118061  31.956 -1886.521095 -1899.120220 -1910.381497 -1750.885652
82045    gdb_82046                CC1C2NC2C11COC1       2.73313    1.452620    1.233920   2.8311   78.20 -0.2334  0.0727  0.3061  1097.9020  0.171405 -403.077178 -403.068932 -403.067988 -403.110185  31.687 -1881.479687 -1894.080696 -1905.342600 -1745.943391
82046    gdb_82047                CC1C2OC2C11CCC1       2.70252    1.462300    1.250160   1.7635   81.72 -0.2478  0.0881  0.3359  1116.7850  0.182246 -387.043146 -387.034771 -387.033827 -387.075935  32.849 -2008.728473 -2022.137712 -2033.992612 -1866.678005
82047    gdb_82048                CC1C2OC2C11CCO1       2.75608    1.511210    1.277430   0.7749   74.42 -0.2366  0.0705  0.3070  1065.4810  0.158389 -422.968226 -422.960029 -422.959085 -423.001141  31.242 -1825.382265 -1837.125469 -1847.794377 -1696.525802
82048    gdb_82049                CC1C2OC2C11COC1       2.77954    1.452360    1.237660   2.2086   74.17 -0.2460  0.0724  0.3184  1078.7327  0.158521 -422.960324 -422.952133 -422.951189 -422.993375  30.984 -1820.423689 -1832.170658 -1842.839566 -1691.652567
82049    gdb_82050                CC1N2CC2C11CCC1       2.72937    1.433910    1.235830   1.6279   85.12 -0.2227  0.0819  0.3045  1140.7819  0.194795 -367.158386 -367.149908 -367.148964 -367.191215  33.538 -2068.771671 -2083.004830 -2095.452726 -1920.008740
82050    gdb_82051                CC1N2CC2C11CCO1       2.79382    1.483350    1.264550   2.7694   78.02 -0.2260  0.0698  0.2958  1088.2403  0.170934 -403.084271 -403.075989 -403.075045 -403.117149  31.922 -1885.930609 -1898.509027 -1909.770931 -1750.313364
82051    gdb_82052                CC1N2CC2C11COC1       2.81332    1.427620    1.225650   0.9602   77.66 -0.2344  0.0645  0.2989  1100.7758  0.171101 -403.076218 -403.067946 -403.067002 -403.109251  31.653 -1880.877279 -1893.461972 -1904.723876 -1745.357298
82052    gdb_82053                CN1C2CC2C11COC1       2.79449    1.493220    1.264590   2.0871   78.51 -0.2127  0.0757  0.2884  1078.9262  0.170789 -403.072478 -403.064238 -403.063294 -403.105307  31.788 -1878.530395 -1891.135168 -1902.397072 -1742.882402
82053    gdb_82054                OC1C2CC2C11CCC1       2.68077    1.497570    1.266380   1.5762   81.68 -0.2477  0.0699  0.3176  1098.6868  0.183277 -387.048032 -387.039746 -387.038802 -387.080714  32.990 -2011.794482 -2025.259570 -2037.114470 -1869.676871
82054    gdb_82055                OC1C2CC2C11CCO1       2.72468    1.520660    1.279610   2.3777   74.46 -0.2286  0.0608  0.2893  1058.9437  0.159440 -422.974056 -422.965990 -422.965046 -423.006694  31.365 -1829.040643 -1840.866050 -1851.534958 -1700.010360
82055    gdb_82056                OC1C2CC2C11COC1       2.74365    1.464410    1.242000   2.9556   74.18 -0.2427  0.0597  0.3023  1071.5820  0.159516 -422.965547 -422.957462 -422.956518 -422.998332  31.141 -1823.701169 -1835.514653 -1846.183561 -1694.763130
82056    gdb_82057                OC1C2CN2C11CCC1       2.70315    1.561690    1.313180   1.8332   78.50 -0.2354  0.0641  0.2995  1057.5030  0.171436 -403.087735 -403.079549 -403.078605 -403.120313  32.200 -1888.104300 -1900.742959 -1912.004863 -1752.298802
82057    gdb_82058                OC1C2CN2C11COC1       2.77611    1.532510    1.293540   3.4736   71.00 -0.2439  0.0550  0.2989  1027.6393  0.147561 -439.004139 -438.996111 -438.995167 -439.036859  30.432 -1699.313825 -1710.273897 -1720.349809 -1576.712371
82058    gdb_82059                OC1C2NC2C11CCC1       2.80487    1.451820    1.265440   2.5425   78.38 -0.2365  0.0739  0.3104  1086.2456  0.172096 -403.088539 -403.080526 -403.079582 -403.121155  31.807 -1888.608817 -1901.356035 -1912.617939 -1752.827165
82059    gdb_82060                OC1C2NC2C11CCO1       2.87175    1.508850    1.296770   2.3346   71.03 -0.2277  0.0585  0.2862  1032.2536  0.148255 -439.013821 -439.006039 -439.005095 -439.046313  30.219 -1705.389367 -1716.503806 -1726.579718 -1582.644841
82060    gdb_82061                OC1C2NC2C11COC1       2.89709    1.451520    1.257680   3.6963   70.87 -0.2419  0.0637  0.3056  1045.0518  0.148439 -439.005969 -438.998202 -438.997257 -439.038606  29.902 -1700.462166 -1711.586018 -1721.661303 -1577.808630
82061    gdb_82062                OC1C2OC2C11CCC1       2.82628    1.459090    1.269950   1.8461   74.39 -0.2473  0.0771  0.3245  1067.2931  0.159185 -422.970408 -422.962425 -422.961480 -423.003085  31.177 -1826.751490 -1838.628980 -1849.297261 -1697.745680
82062    gdb_82063                OC1C2OC2C11CCO1       2.88508    1.517220    1.301450   1.1658   67.13 -0.2336  0.0579  0.2915  1013.6415  0.135393 -458.894624 -458.886894 -458.885949 -458.927134  29.542 -1642.863115 -1653.121632 -1662.603921 -1526.867449
82063    gdb_82064                OC1C2OC2C11COC1       2.91797    1.456370    1.259800   2.3403   66.97 -0.2489  0.0658  0.3147  1027.2832  0.135523 -458.886828 -458.879096 -458.878152 -458.919523  29.262 -1637.971055 -1648.228317 -1657.711233 -1522.091478
82064    gdb_82065             CC(=O)C1C(O)C2CN12       2.54786    1.547760    1.236390   2.1669   71.65 -0.2505 -0.0413  0.2092  1068.9313  0.146837 -439.051544 -439.043022 -439.042078 -439.085097  31.985 -1729.060889 -1739.710972 -1749.786884 -1606.982151
82065    gdb_82066               CC(=O)C1C2CC2C1O       2.47625    1.547930    1.165950   3.6461   75.17 -0.2325 -0.0076  0.2249  1108.3722  0.157558 -423.010448 -423.001352 -423.000408 -423.044679  33.703 -1851.876950 -1863.056023 -1873.724931 -1723.846289
82066    gdb_82067               CC(=O)C1C2NC2C1O       2.59686    1.535440    1.179760   3.1332   71.45 -0.2324 -0.0068  0.2256  1081.2182  0.146847 -439.053374 -439.044862 -439.043917 -439.086757  32.138 -1730.209230 -1740.865588 -1750.940873 -1608.023815
82067    gdb_82068               CC(=O)C1C2OC2C1O       2.62827    1.546730    1.195750   3.2662   67.66 -0.2425 -0.0154  0.2271  1058.2201  0.133844 -458.934787 -458.926266 -458.925322 -458.968368  31.533 -1668.065759 -1677.827917 -1687.310833 -1552.742155
82068    gdb_82069             CC1C(C2CN12)C(C)=O       2.69075    1.326300    1.011440   3.5476   79.45 -0.2346 -0.0144  0.2203  1231.9928  0.169255 -403.124242 -403.114967 -403.114023 -403.158787  34.145 -1911.012771 -1922.968073 -1934.229977 -1776.441583
82069    gdb_82070               CC1C2CC2C1C(C)=O       2.48672    1.405670    1.184340   2.6033   82.45 -0.2298 -0.0109  0.2189  1173.7214  0.181365 -387.084366 -387.075102 -387.074158 -387.118713  34.833 -2034.594394 -2047.445778 -2059.300678 -1893.521585
82070    gdb_82071               CC1C2CC2C1C(N)=O       2.54890    1.394450    1.220750   3.3838   78.98 -0.2320  0.0271  0.2591  1132.6924  0.171155 -403.156384 -403.147258 -403.146313 -403.190519  34.478 -1931.182165 -1943.230966 -1954.492242 -1796.353699
82071    gdb_82072               CC1C2CC2N1C(C)=O       2.55912    1.462810    1.036900   3.9464   81.32 -0.2227  0.0359  0.2586  1197.0082  0.169658 -403.147724 -403.138437 -403.137493 -403.182331  34.192 -1925.747937 -1937.695709 -1948.957613 -1791.215655
82072    gdb_82073               CC1C2CC2N1C(N)=O       2.55861    1.571800    1.133140   3.6215   76.35 -0.2250  0.0530  0.2780  1111.3979  0.159824 -419.210188 -419.201491 -419.200547 -419.243537  33.311 -1816.340488 -1827.769310 -1838.438218 -1687.396174
82073    gdb_82074               CC1C2CN2C1C(C)=O       2.37358    1.618650    1.148750   1.4976   78.00 -0.2363 -0.0176  0.2187  1128.5688  0.169308 -403.121507 -403.112245 -403.111301 -403.156104  34.104 -1909.296534 -1921.259993 -1932.521897 -1774.757977
82074    gdb_82075               CC1C2CN2C1C(N)=O       2.41225    1.657440    1.177150   2.2488   74.31 -0.2363  0.0265  0.2627  1084.5460  0.159629 -419.196097 -419.187266 -419.186321 -419.229575  33.486 -1807.498259 -1818.842994 -1829.511275 -1678.634893
82075    gdb_82076               CC1C2NC2C1C(C)=O       2.44660    1.520430    1.130800   3.2888   78.79 -0.2251 -0.0049  0.2202  1147.5764  0.169631 -403.120703 -403.111555 -403.110611 -403.154948  34.121 -1908.792017 -1920.827012 -1932.088916 -1774.032576
82076    gdb_82077               CC1C2NC2C1C(N)=O       2.47715    1.560950    1.144270   3.5256   75.11 -0.2280  0.0353  0.2633  1109.5077  0.159552 -419.192521 -419.183653 -419.182709 -419.226561  33.664 -1805.254287 -1816.575804 -1827.244712 -1676.743581
82077    gdb_82078               CC1C2OC2C1C(C)=O       2.50782    1.510200    1.151480   4.0401   74.95 -0.2395 -0.0134  0.2261  1124.1510  0.156678 -423.004724 -422.995549 -422.994605 -423.039721  33.402 -1848.285089 -1859.414589 -1870.083497 -1720.735100
82078    gdb_82079               CC1C2OC2C1C(N)=O       2.54793    1.547570    1.171840   4.6260   71.18 -0.2424  0.0268  0.2691  1082.9608  0.146472 -439.076799 -439.067854 -439.066909 -439.110952  33.089 -1744.908629 -1755.293275 -1765.368560 -1623.206396
82079    gdb_82080               CN1C2CC2C1C(C)=O       2.56200    1.464910    1.223450   2.1295   79.89 -0.2039 -0.0160  0.1880  1127.4939  0.169171 -403.115589 -403.106390 -403.105446 -403.149703  34.154 -1905.582936 -1917.585928 -1928.847832 -1770.741292
82080    gdb_82081               CN1C2CC2C1C(N)=O       2.51175    1.628240    1.189210   3.8598   75.18 -0.2077  0.0229  0.2307  1077.6353  0.159078 -419.186097 -419.177232 -419.176288 -419.219711  33.662 -1801.223169 -1812.546569 -1823.215477 -1672.445144
82081    gdb_82082        C[NH+]1C2CC2C1C([O-])=O       2.52923    1.561040    1.257900  10.1389   72.55 -0.1966  0.0112  0.2078  1049.5745  0.148186 -439.031090 -439.022743 -439.021799 -439.064446  31.229 -1716.225820 -1726.985717 -1737.061629 -1594.023462
82082    gdb_82083             NC(=O)C1C(O)C2CN12       2.58625    1.573080    1.260920   3.4776   68.06 -0.2455 -0.0034  0.2421  1028.7596  0.136999 -455.125356 -455.117191 -455.116247 -455.158567  31.236 -1626.774412 -1636.759335 -1646.242251 -1510.858439
82083    gdb_82084               NC(=O)C1C2CC2C1O       2.46050    1.611520    1.164310   2.7615   70.93 -0.2338  0.0325  0.2663  1071.3965  0.148402 -439.086740 -439.078370 -439.077426 -439.120030  32.366 -1751.146696 -1761.892160 -1771.968072 -1628.902922
82084    gdb_82085               NC(=O)C1C2NC2C1O       2.62418    1.577530    1.179530   3.0905   67.67 -0.2335  0.0363  0.2698  1046.5899  0.137527 -455.128099 -455.120154 -455.119210 -455.160796  30.904 -1628.495669 -1638.618644 -1648.101560 -1512.257157
82085    gdb_82086               NC(=O)C1C2OC2C1O       2.64300    1.592280    1.183730   2.9407   63.94 -0.2420  0.0289  0.2709  1027.6498  0.124523 -475.009112 -475.001177 -475.000233 -475.041902  30.347 -1566.101194 -1575.341892 -1584.231812 -1456.658605
82086    gdb_82087       [NH3+]C1C2CC2C1C([O-])=O       2.52201    1.559670    1.215140   6.4755   70.90 -0.2380  0.0317  0.2696  1059.2382  0.149244 -439.087780 -439.079740 -439.078796 -439.120857  30.797 -1751.799305 -1762.751847 -1772.827759 -1629.421872
82087    gdb_82088       [NH3+]C1C2CN2C1C([O-])=O       2.44527    1.717360    1.204480   6.4794   67.44 -0.2517  0.0139  0.2656  1027.2647  0.137478 -455.120705 -455.112824 -455.111880 -455.153474  30.120 -1623.855868 -1634.019003 -1643.501919 -1507.662536
82088    gdb_82089       [NH3+]C1C2NC2C1C([O-])=O       2.59491    1.596600    1.186610   6.6754   67.66 -0.2407  0.0319  0.2726  1042.3336  0.138048 -455.127900 -455.120189 -455.119245 -455.160382  29.856 -1628.370795 -1638.640607 -1648.123523 -1511.997368
82089    gdb_82090       [NH3+]C1C2OC2C1C([O-])=O       2.62824    1.604130    1.190150   6.3772   63.95 -0.2511  0.0240  0.2751  1023.6761  0.125105 -475.009655 -475.001989 -475.001044 -475.042203  29.182 -1566.441932 -1575.851429 -1584.740722 -1456.847485
82090    gdb_82091                CC1C2CC2C1C1CC1       2.73605    1.274540    1.019710   0.2018   89.19 -0.2485  0.0870  0.3356  1279.5885  0.206513 -351.113747 -351.104913 -351.103969 -351.147354  34.765 -2189.364468 -2204.263414 -2217.304307 -2034.712365
82091    gdb_82092                CC1C2CC2C1C1CO1       2.79527    1.276440    1.022920   1.8882   81.82 -0.2494  0.0772  0.3266  1234.8257  0.182678 -387.035564 -387.027002 -387.026058 -387.069003  32.984 -2003.970699 -2017.262595 -2029.117495 -1862.328113
82092    gdb_82093                CC1C2CC2C1N1CC1       2.74513    1.390650    1.091440   1.0943   86.43 -0.2286  0.0832  0.3119  1202.3226  0.194582 -367.150812 -367.142132 -367.141187 -367.184218  33.747 -2064.018918 -2078.125320 -2090.572589 -1915.618060
82093    gdb_82094                CC1C2CN2C1C1CO1       2.60983    1.553360    1.270200   1.1954   77.61 -0.2304  0.0785  0.3089  1077.2603  0.171346 -403.074333 -403.066033 -403.065089 -403.107179  31.949 -1879.694424 -1892.261547 -1903.523451 -1744.057099
82094    gdb_82095                CC1C2NC2C1C1CO1       2.85794    1.295400    1.040990   2.3008   78.62 -0.2302  0.0768  0.3070  1202.0671  0.171201 -403.076437 -403.068008 -403.067064 -403.109760  32.219 -1881.014703 -1893.500877 -1904.762781 -1745.676700
82095    gdb_82096                CC1C2NC2C1N1CC1       2.69798    1.464290    1.235630   2.2590   82.22 -0.2134  0.0779  0.2913  1117.4086  0.183442 -383.186436 -383.177962 -383.177017 -383.219554  32.967 -1937.769127 -1951.115616 -1962.969889 -1795.564920
82096    gdb_82097                CC1C2OC2C1C1CC1       2.84030    1.296290    1.041040   1.6697   82.03 -0.2458  0.0900  0.3358  1226.1931  0.182195 -387.038585 -387.029957 -387.029013 -387.072109  33.246 -2005.866404 -2019.116884 -2030.971784 -1864.277156
82097    gdb_82098                CC1C2OC2C1C1CO1       2.89984    1.301530    1.046080   2.5823   74.66 -0.2550  0.0737  0.3287  1180.4815  0.158335 -422.960276 -422.951919 -422.950975 -422.993637  31.468 -1820.393569 -1832.036371 -1842.705279 -1691.816975
82098    gdb_82099                CC1C2OC2C1N1CC1       2.74427    1.484460    1.253910   1.4963   78.26 -0.2229  0.0792  0.3021  1090.4672  0.170615 -403.071127 -403.062739 -403.061795 -403.104186  32.205 -1877.682631 -1890.194532 -1901.456436 -1742.178965
82099    gdb_82100                OC1C2CC2C1C1CC1       2.81811    1.281730    1.031710   1.5536   81.98 -0.2456  0.0676  0.3132  1231.7300  0.183022 -387.040855 -387.032222 -387.031278 -387.074568  33.516 -2007.290849 -2020.538192 -2032.393092 -1865.820200
82100    gdb_82101                OC1C2CC2C1C1CO1       2.95272    1.279600    1.041770   1.7836   74.89 -0.2474  0.0607  0.3081  1181.7314  0.159155 -422.962403 -422.954081 -422.953137 -422.995805  31.677 -1821.728280 -1833.393045 -1844.061953 -1693.177414
82101    gdb_82102                OC1C2CC2C1N1CC1       2.85734    1.418240    1.126710   2.4822   79.12 -0.2379  0.0775  0.3153  1138.9455  0.171609 -403.080059 -403.071817 -403.070873 -403.113303  32.056 -1883.287541 -1895.891059 -1907.152963 -1747.899964
82102    gdb_82103                OC1C2CN2C1C1CC1       2.87015    1.333620    1.071780   1.8416   79.05 -0.2298  0.0640  0.2938  1183.5940  0.171389 -403.078123 -403.069643 -403.068699 -403.111544  32.608 -1882.072683 -1894.526855 -1905.788759 -1746.796176
82103    gdb_82104                OC1C2CN2C1C1CN1       2.84270    1.333040    1.064040   1.2006   75.13 -0.2373  0.0547  0.2920  1165.0622  0.160418 -419.117429 -419.109138 -419.108194 -419.150924  31.538 -1758.133381 -1769.816971 -1780.485879 -1629.280683
82104    gdb_82105                OC1C2CN2C1C1CO1       2.96238    1.335030    1.074380   3.7579   71.68 -0.2388  0.0502  0.2891  1138.9666  0.147304 -438.997877 -438.989623 -438.988679 -439.031245  30.917 -1695.384363 -1706.202619 -1716.278531 -1573.189536
82105    gdb_82106                OC1C2NC2C1C1CC1       2.98095    1.277990    1.049930   2.5693   78.74 -0.2340  0.0737  0.3077  1200.6841  0.172083 -403.083165 -403.074947 -403.074002 -403.116429  32.176 -1885.236584 -1897.855162 -1909.116439 -1749.861557
82106    gdb_82107                OC1C2NC2C1C1CO1       3.05107    1.281830    1.054840   2.3619   71.32 -0.2442  0.0685  0.3127  1154.2955  0.148211 -439.005220 -438.997265 -438.996321 -439.038362  30.389 -1699.992162 -1710.998042 -1721.073954 -1577.655517
82107    gdb_82108                OC1C2NC2C1N1CC1       2.84008    1.472300    1.268640   3.5940   74.78 -0.2182  0.0690  0.2872  1061.1686  0.160380 -419.113651 -419.105666 -419.104722 -419.146450  31.170 -1755.762652 -1767.638260 -1778.307168 -1626.473208
82108    gdb_82109                OC1C2OC2C1C1CC1       2.99826    1.290530    1.055170   1.7620   74.85 -0.2444  0.0752  0.3196  1178.5891  0.159106 -422.965321 -422.957122 -422.956178 -422.998694  31.561 -1823.559352 -1835.301300 -1845.970208 -1694.990288
82109    gdb_82110                OC1C2OC2C1C1CN1       3.03296    1.293500    1.058150   2.6296   71.30 -0.2394  0.0646  0.3040  1152.4614  0.148081 -439.004286 -438.996287 -438.995343 -439.037412  30.497 -1699.406069 -1710.384339 -1720.460251 -1577.059384
82110    gdb_82111                OC1C2OC2C1C1CO1       3.06874    1.293800    1.059620   1.6442   67.47 -0.2560  0.0624  0.3184  1132.9979  0.135207 -458.886737 -458.878804 -458.877860 -458.919964  29.778 -1637.913952 -1648.045084 -1657.528000 -1522.368209
82111    gdb_82112                OC1C2OC2C1N1CC1       2.87350    1.489060    1.280340   2.4256   70.98 -0.2269  0.0696  0.2965  1038.9470  0.147308 -438.996091 -438.988095 -438.987151 -439.029022  30.616 -1694.263632 -1705.243785 -1715.319697 -1571.794583
82112    gdb_82113               CC1C(CC#N)C2CN12       3.24395    1.158310    0.984260   3.1691   78.43 -0.2448  0.0321  0.2768  1223.7888  0.159769 -382.040655 -382.032021 -382.031077 -382.074237  32.352 -1846.632858 -1858.101840 -1868.770748 -1718.090777
82113    gdb_82114                 CC1C2CC2C1CC#C       3.13441    1.146880    0.970840   0.8349   87.37 -0.2487  0.0588  0.3075  1282.8022  0.181621 -349.894101 -349.884976 -349.884032 -349.927822  35.345 -2051.877246 -2064.816482 -2076.671382 -1910.667641
82114    gdb_82115                 CC1C2CC2C1CC#N       3.13989    1.157250    0.978190   4.1167   82.24 -0.2689  0.0397  0.3086  1249.6762  0.171459 -366.003459 -365.994720 -365.993776 -366.037019  33.192 -1971.896204 -1984.188478 -1995.450382 -1836.962944
82115    gdb_82116                 CC1C2CC2N1CC#N       3.32035    1.185540    1.006190   4.4159   79.43 -0.2267  0.0284  0.2550  1208.6262  0.159184 -382.033411 -382.024802 -382.023858 -382.066855  32.513 -1842.087182 -1853.571852 -1864.240760 -1713.458505
82116    gdb_82117                 CC1C2CN2C1CC#N       3.04309    1.149890    0.958100   5.4640   79.02 -0.2454  0.0345  0.2799  1259.5090  0.159824 -382.038484 -382.029860 -382.028916 -382.072144  32.310 -1845.270536 -1856.745793 -1867.414701 -1716.777400
82117    gdb_82118                 CC1C2NC2C1CC#N       3.17514    1.184170    0.998320   5.1586   79.09 -0.2431  0.0425  0.2857  1212.9126  0.160018 -382.044321 -382.035741 -382.034797 -382.077744  32.370 -1848.933306 -1860.436173 -1871.105081 -1720.291451
82118    gdb_82119                 CC1C2OC2C1CC#C       3.21990    1.173550    0.991210   1.6854   80.03 -0.2505  0.0557  0.3061  1226.4257  0.157331 -385.818461 -385.809560 -385.808616 -385.852095  33.783 -1868.079233 -1879.381297 -1890.050205 -1739.929972
82119    gdb_82120                 CC1C2OC2C1CC#N       3.21460    1.190590    1.002480   3.7631   74.99 -0.2688  0.0361  0.3049  1190.5616  0.147158 -401.927475 -401.918969 -401.918024 -401.960919  31.623 -1787.882328 -1798.543078 -1808.618362 -1665.991214
82120    gdb_82121                 CN1C2CC2C1CC#N       3.34099    1.180730    1.001720   4.3236   79.49 -0.2170  0.0335  0.2506  1209.0514  0.159369 -382.033745 -382.025122 -382.024178 -382.067117  32.456 -1842.296771 -1853.772655 -1864.441563 -1713.622913
82121    gdb_82122                 OC1C2CC2C1CC#C       3.38222    1.210820    1.036290   1.3586   80.36 -0.2477  0.0499  0.2976  1188.3195  0.158575 -385.823852 -385.815222 -385.814278 -385.857042  33.609 -1871.462134 -1882.934253 -1893.603161 -1743.034259
82122    gdb_82123                 OC1C2CC2C1CC#N       3.37303    1.225940    1.046460   3.6632   75.20 -0.2646  0.0349  0.2995  1156.0965  0.148266 -401.932878 -401.924565 -401.923621 -401.966044  31.586 -1791.272759 -1802.054618 -1812.130530 -1669.207198
82123    gdb_82124                 OC1C2CN2C1CC#C       3.13121    1.177800    0.983010   2.6683   77.19 -0.2372  0.0532  0.2904  1220.8298  0.146235 -401.857177 -401.848325 -401.847381 -401.891105  33.257 -1743.769700 -1754.213332 -1764.289244 -1622.182301
82124    gdb_82125                 OC1C2CN2C1CC#N       3.13946    1.178180    0.984660   6.1329   72.15 -0.2517  0.0351  0.2869  1193.4587  0.136041 -417.965705 -417.957249 -417.956305 -417.999474  31.115 -1663.267825 -1673.070771 -1682.553687 -1547.958026
82125    gdb_82126                 OC1C2NC2C1CC#C       3.40163    1.159800    1.001770   3.2808   76.86 -0.2400  0.0625  0.3026  1204.9097  0.147135 -401.862859 -401.854333 -401.853389 -401.896365  32.731 -1747.335206 -1757.983406 -1768.059318 -1625.482998
82126    gdb_82127                 OC1C2NC2C1CC#N       3.35615    1.260610    1.064450   4.9491   72.15 -0.2461  0.0383  0.2844  1123.4422  0.136670 -417.969913 -417.961741 -417.960796 -418.002871  30.838 -1665.908383 -1675.889541 -1685.371830 -1550.089675
82127    gdb_82128                 OC1C2OC2C1CC#C       3.42268    1.170340    1.006290   2.1299   72.82 -0.2516  0.0572  0.3088  1182.0700  0.134150 -421.744476 -421.735980 -421.735035 -421.778037  32.106 -1685.319747 -1695.098219 -1704.580508 -1570.239616
82128    gdb_82129                 OC1C2OC2C1CC#N       3.43837    1.184430    1.017500   4.9353   67.90 -0.2700  0.0370  0.3071  1146.5823  0.123961 -437.853040 -437.844940 -437.843996 -437.886382  29.955 -1604.840462 -1613.978248 -1622.868168 -1496.000281
82129    gdb_82130               CC1C(CC=O)C2CN12       3.12262    1.124010    0.959720   2.0347   78.79 -0.2359 -0.0267  0.2092  1266.6155  0.169835 -403.109649 -403.100608 -403.099664 -403.144270  33.254 -1901.855532 -1913.957671 -1925.219575 -1767.332035
82130    gdb_82131               CC1C(NC=O)C2CN12       3.09427    1.152620    1.004470   3.4096   76.53 -0.2402  0.0230  0.2632  1230.7470  0.159614 -419.185884 -419.177053 -419.176109 -419.220818  32.463 -1801.089509 -1812.434245 -1823.103153 -1673.139797
82131    gdb_82132               CC1C(OC=N)C2CN12       3.20706    1.106650    0.963270   2.3859   78.00 -0.2442  0.0202  0.2644  1274.7587  0.158951 -419.155278 -419.146438 -419.145494 -419.189768  32.339 -1781.883969 -1793.223057 -1803.891965 -1653.655642
82132    gdb_82133               CC1C(OC=O)C2CN12       3.20785    1.088150    0.946490   2.3827   73.39 -0.2515  0.0028  0.2544  1264.9460  0.146681 -439.058740 -439.050077 -439.049133 -439.092983  31.361 -1733.576444 -1744.138048 -1754.213960 -1611.930686
82133    gdb_82134                 CC1C2CC2C1CC=O       3.02877    1.120390    0.953130   2.8115   82.50 -0.2459 -0.0198  0.2260  1294.1852  0.181492 -387.071661 -387.062522 -387.061578 -387.106221  34.101 -2026.621892 -2039.551715 -2051.406615 -1885.682743
82134    gdb_82135                 CC1C2CC2C1NC=O       2.98569    1.196270    1.023620   3.6703   79.86 -0.2460  0.0308  0.2768  1229.1804  0.171279 -403.148962 -403.140022 -403.139078 -403.183504  33.313 -1926.524794 -1938.690311 -1949.952215 -1791.951723
82135    gdb_82136                 CC1C2CC2C1OC=N       3.06629    1.123950    0.966450   3.4150   81.67 -0.2532  0.0271  0.2804  1290.9985  0.170608 -403.118270 -403.109284 -403.108340 -403.152913  33.196 -1907.265287 -1919.401939 -1930.663843 -1772.755596
82136    gdb_82137                 CC1C2CC2C1OC=O       3.05396    1.102270    0.946260   4.1513   77.03 -0.2698  0.0111  0.2810  1285.2157  0.158415 -423.022138 -423.013358 -423.012414 -423.056505  32.184 -1859.212531 -1870.589896 -1881.258804 -1731.267211
82137    gdb_82138                 CC1C2CC2N1CC=O       3.24555    1.099880    0.947970   2.9402   79.56 -0.2171 -0.0220  0.1951  1283.0538  0.169296 -403.105623 -403.096624 -403.095680 -403.140017  33.467 -1899.329181 -1911.457675 -1922.719579 -1764.663240
82138    gdb_82139                 CC1C2CN2C1CC=O       3.00746    1.056140    0.889170   3.6657   79.09 -0.2368 -0.0208  0.2160  1345.7153  0.169803 -403.108727 -403.099613 -403.098669 -403.143587  33.330 -1901.276969 -1913.333299 -1924.595203 -1766.903447
82139    gdb_82140                 CC1C2NC2C1CC=O       3.07270    1.137690    0.967750   4.0724   79.37 -0.2327 -0.0175  0.2152  1261.8036  0.169989 -403.111539 -403.102519 -403.101575 -403.146117  33.323 -1903.041524 -1915.156840 -1926.418745 -1768.491044
82140    gdb_82141                 CC1C2NC2C1NC=O       2.98872    1.170330    1.008920   4.0963   77.31 -0.2379  0.0342  0.2721  1229.6625  0.160095 -419.190862 -419.182189 -419.181245 -419.224880  32.277 -1804.213249 -1815.657131 -1826.326039 -1675.688738
82141    gdb_82142                 CC1C2NC2C1OC=N       3.20167    1.106920    0.959590   4.6328   78.65 -0.2353  0.0274  0.2627  1279.4209  0.158974 -419.153600 -419.144728 -419.143784 -419.188211  32.451 -1780.831009 -1792.150016 -1802.818924 -1652.678611
82142    gdb_82143                 CC1C2NC2C1OC=O       3.18958    1.090610    0.944000   5.3129   73.96 -0.2421  0.0107  0.2528  1268.9546  0.146838 -439.057530 -439.048899 -439.047955 -439.091695  31.410 -1732.817158 -1743.398842 -1753.474754 -1611.122455
82143    gdb_82144                 CC1C2OC2C1CC=O       3.11071    1.146040    0.972680   3.2764   75.37 -0.2488 -0.0236  0.2252  1237.5723  0.157181 -422.995425 -422.986498 -422.985553 -423.029985  32.553 -1842.449883 -1853.735005 -1864.403285 -1714.625672
82144    gdb_82145                 CC1C2OC2C1NC=O       3.03811    1.168330    1.009660   2.5728   73.32 -0.2477  0.0266  0.2743  1211.3466  0.147173 -439.073262 -439.064650 -439.063706 -439.107302  31.590 -1742.689129 -1753.282736 -1763.358648 -1620.915988
82145    gdb_82146                 CC1C2OC2C1OC=N       3.25642    1.111650    0.964380   4.7240   74.62 -0.2530  0.0213  0.2743  1256.2257  0.146097 -439.036996 -439.028202 -439.027257 -439.071635  31.698 -1719.931888 -1730.411288 -1740.486573 -1598.534624
82146    gdb_82147                 CC1C2OC2C1OC=O       3.24794    1.094650    0.948440   4.8956   70.00 -0.2665  0.0039  0.2703  1246.1208  0.133977 -458.940524 -458.931977 -458.931032 -458.974684  30.651 -1671.665778 -1681.411621 -1690.893909 -1556.705502
82147    gdb_82148                 OC1C2CC2C1CC=O       3.13068    1.141600    0.996510   3.8853   74.96 -0.2429 -0.0127  0.2302  1228.5913  0.157890 -422.999335 -422.990409 -422.989465 -423.033878  32.890 -1844.903443 -1856.189192 -1866.858100 -1717.068564
82148    gdb_82149                 OC1C2CC2C1NC=O       3.19656    1.372030    1.142510   3.7470   72.08 -0.2459  0.0161  0.2621  1088.8925  0.148803 -439.079255 -439.071132 -439.070188 -439.112000  31.074 -1746.449791 -1757.350250 -1767.426162 -1623.864025
82149    gdb_82150                 OC1C2CC2C1OC=N       3.17679    1.208420    1.041560   2.9511   73.82 -0.2504  0.0226  0.2729  1185.3841  0.147345 -439.046026 -439.037401 -439.036457 -439.079958  31.803 -1725.598294 -1736.183744 -1746.259656 -1603.757382
82150    gdb_82151                 OC1C2CC2C1OC=O       3.18839    1.207500    1.040000   4.3047   68.97 -0.2698  0.0068  0.2767  1161.4427  0.135138 -458.948816 -458.940397 -458.939452 -458.982471  30.809 -1676.869083 -1686.695246 -1696.177535 -1561.591915
82151    gdb_82152                 OC1C2CN2C1CC=O       3.15072    1.069430    0.910490   3.1915   72.35 -0.2385 -0.0210  0.2174  1280.9662  0.146333 -439.035127 -439.026318 -439.025373 -439.069746  31.964 -1718.759074 -1729.229061 -1739.304346 -1597.349260
82152    gdb_82153                 OC1C2NC2C1CC=O       3.37984    1.074820    0.934360   4.8442   72.21 -0.2367 -0.0127  0.2239  1255.0819  0.147278 -439.041984 -439.033535 -439.032591 -439.075839  31.432 -1723.061903 -1733.757794 -1743.833706 -1601.172672
82153    gdb_82154                 OC1C2NC2C1NC=O       3.18895    1.158190    1.020940   5.0143   70.08 -0.2378  0.0308  0.2686  1184.2193  0.136973 -455.117504 -455.109255 -455.108310 -455.151387  30.625 -1621.847211 -1631.779424 -1641.261712 -1506.352925
82154    gdb_82155                 OC1C2NC2C1OC=N       3.40048    1.189960    1.039400   4.5198   70.64 -0.2441  0.0276  0.2717  1167.6395  0.136230 -455.082940 -455.074714 -455.073770 -455.116359  30.529 -1600.157990 -1610.104635 -1619.587551 -1484.372539
82155    gdb_82156                 OC1C2NC2C1OC=O       3.41619    1.194950    1.045920   5.8465   65.68 -0.2562  0.0107  0.2669  1137.8180  0.124025 -474.986096 -474.978080 -474.977135 -475.019261  29.499 -1551.658447 -1560.848316 -1569.737609 -1442.451173
82156    gdb_82157                 OC1C2OC2C1CC=O       3.39990    1.080780    0.936100   3.3739   68.26 -0.2443 -0.0195  0.2248  1234.3947  0.134266 -458.923300 -458.914873 -458.913929 -458.957221  30.835 -1660.857563 -1670.678707 -1680.161623 -1545.747312
82157    gdb_82158                 OC1C2OC2C1NC=O       3.14429    1.189770    1.028920   1.7519   66.40 -0.2464  0.0237  0.2701  1157.0127  0.123595 -474.996068 -474.987688 -474.986744 -475.030329  30.260 -1557.915967 -1566.877423 -1575.767343 -1449.396443
82158    gdb_82159                 OC1C2OC2C1OC=N       3.42854    1.197450    1.043520   4.2458   66.79 -0.2530  0.0202  0.2733  1146.8323  0.123243 -474.963901 -474.955703 -474.954759 -474.997415  29.888 -1537.730885 -1546.806547 -1555.696467 -1428.742612
82159    gdb_82160                 OC1C2OC2C1OC=O       3.44461    1.201050    1.048100   5.0346   61.93 -0.2692  0.0024  0.2716  1118.4793  0.111015 -494.866663 -494.858664 -494.857720 -494.899956  28.871 -1488.984103 -1497.296087 -1505.593011 -1386.594715
82160    gdb_82161              CC12CC1C(O)C1CC21       2.66531    1.609170    1.266290   1.4940   81.00 -0.2391  0.0702  0.3093  1081.0124  0.183348 -387.069463 -387.061182 -387.060238 -387.101662  33.698 -2025.242627 -2038.710853 -2050.565753 -1882.821929
82161    gdb_82162              CC12CC1C(O)C1CN21       2.74008    1.652310    1.304410   1.0894   77.73 -0.2256  0.0598  0.2854  1043.8723  0.171347 -403.105365 -403.097217 -403.096272 -403.137450  32.901 -1899.167284 -1911.829788 -1923.091064 -1763.052424
82162    gdb_82163              CC12CC1C(O)C1NC21       2.80208    1.583040    1.284410   2.6209   77.27 -0.2317  0.0673  0.2990  1056.2869  0.172456 -403.116460 -403.108464 -403.107520 -403.148445  32.527 -1906.129496 -1918.887381 -1930.149286 -1769.951885
82163    gdb_82164              CC12CC1C(O)C1OC21       2.85212    1.582090    1.292300   2.2318   73.43 -0.2488  0.0673  0.3161  1038.3824  0.159472 -423.000068 -422.992048 -422.991104 -423.032157  31.965 -1845.363407 -1857.217680 -1867.886588 -1715.988621
82164    gdb_82165              CC12NC1C(O)C1CC21       2.71628    1.641390    1.279940   2.7520   77.26 -0.2303  0.0682  0.2986  1053.2302  0.172480 -403.118629 -403.110678 -403.109734 -403.150526  32.518 -1907.490563 -1920.276686 -1931.538590 -1771.257732
82165    gdb_82166              CC12NC1C(O)C1NC21       2.82643    1.647310    1.299060   3.4449   74.02 -0.2214  0.0639  0.2852  1026.9691  0.160838 -419.156028 -419.148172 -419.147228 -419.187883  31.734 -1782.354601 -1794.311157 -1804.980065 -1652.472788
82166    gdb_82167              CC12NC1C(O)C1OC21       2.88790    1.652550    1.311020   3.8053   70.12 -0.2366  0.0627  0.2993  1006.2926  0.148066 -439.039556 -439.031779 -439.030835 -439.071407  30.955 -1721.538311 -1732.655888 -1742.731800 -1598.391552
82167    gdb_82168              CC12OC1C(O)C1CC21       2.77886    1.647380    1.284880   2.3290   73.47 -0.2480  0.0686  0.3165  1035.5409  0.159457 -423.004383 -422.996385 -422.995440 -423.036445  32.022 -1848.071108 -1859.939186 -1870.607467 -1718.679380
82168    gdb_82169              CC12OC1C(O)C1NC21       2.89280    1.661370    1.307740   3.7025   70.18 -0.2376  0.0631  0.3007  1007.1248  0.148033 -439.041705 -439.033905 -439.032960 -439.073584  31.044 -1722.886828 -1733.989972 -1744.065257 -1599.757639
82169    gdb_82170              CC12OC1C(O)C1OC21       2.95313    1.665350    1.317560   3.4748   66.32 -0.2511  0.0487  0.2998   987.7309  0.135186 -458.923854 -458.916110 -458.915166 -458.955756  30.326 -1661.205203 -1671.454935 -1680.937851 -1544.828012
82170    gdb_82171              CC1C2CC2(C)C2CN12       2.58675    1.600860    1.300080   1.5061   84.97 -0.2255  0.0917  0.3172  1102.2335  0.195192 -367.191335 -367.182933 -367.181989 -367.223616  34.028 -2089.447465 -2103.728315 -2116.176211 -1940.340659
82171    gdb_82172              CC1C2CC2(O)C2CN12       2.63160    1.624940    1.312350   1.2272   77.85 -0.2280  0.0735  0.3015  1052.7234  0.171522 -403.113060 -403.104932 -403.103988 -403.145095  32.888 -1903.995965 -1916.671020 -1927.932924 -1767.849730
82172    gdb_82173              CC1C2CC2C2(C)CC12       2.60653    1.562460    1.237140   0.3572   88.22 -0.2365  0.0826  0.3191  1143.0626  0.206939 -351.145221 -351.136702 -351.135758 -351.177552  34.953 -2209.114687 -2224.211298 -2237.252190 -2053.661882
82173    gdb_82174              CC1C2CC2C2(C)OC12       2.74892    1.610470    1.262920   1.8125   81.17 -0.2508  0.0843  0.3351  1091.9684  0.182693 -387.080864 -387.072519 -387.071574 -387.113160  33.443 -2032.396857 -2045.824922 -2057.679195 -1890.037028
82174    gdb_82175              CC1C2CC2C2(O)CC12       2.63104    1.583910    1.249290   1.0489   80.72 -0.2384  0.0800  0.3183  1090.8115  0.183145 -387.068025 -387.059789 -387.058845 -387.100086  33.874 -2024.340269 -2037.836733 -2049.691633 -1881.832975
82175    gdb_82176              CC1C2NC2(C)C2CN12       2.64832    1.604870    1.299120   1.3468   81.20 -0.2336  0.0863  0.3199  1081.7744  0.183938 -383.235372 -383.227104 -383.226160 -383.267590  33.150 -1968.476908 -1981.952664 -1993.807564 -1825.707943
82176    gdb_82177              CC1C2NC2C2(C)CN12       2.70400    1.653870    1.307870   2.1919   81.72 -0.2167  0.0737  0.2904  1070.5036  0.183740 -383.231022 -383.222777 -383.221833 -383.263153  33.259 -1965.747244 -1979.237432 -1991.092332 -1822.923685
82177    gdb_82178              CC1C2NC2C2(C)NC12       2.75824    1.606850    1.266720   2.5608   81.96 -0.2188  0.0704  0.2892  1088.9202  0.183942 -383.229029 -383.220752 -383.219808 -383.261232  33.314 -1964.496618 -1977.966726 -1989.821626 -1821.718240
82178    gdb_82179              CC1C2NC2C2(C)OC12       2.81982    1.625060    1.275340   3.0745   78.02 -0.2365  0.0727  0.3092  1067.7966  0.171119 -403.116626 -403.108383 -403.107439 -403.148894  32.643 -1906.233663 -1918.836553 -1930.098457 -1770.233637
82179    gdb_82180              CC1C2NC2C2(O)CC12       2.74346    1.583470    1.271380   1.3264   77.54 -0.2308  0.0713  0.3020  1062.6542  0.171898 -403.113196 -403.105126 -403.104182 -403.145137  32.934 -1904.081307 -1916.792756 -1928.054660 -1767.876086
82180    gdb_82181              CC1C2OC2(C)C2CN12       2.71651    1.609530    1.292370   2.4604   77.60 -0.2315  0.0826  0.3140  1067.5662  0.170920 -403.118911 -403.110690 -403.109746 -403.151136  32.598 -1907.667521 -1920.284217 -1931.546121 -1771.640512
82181    gdb_82182              CC1C2OC2C2(C)CC12       2.78304    1.565430    1.271460   1.8345   81.12 -0.2484  0.0828  0.3312  1093.2614  0.182857 -387.076504 -387.068191 -387.067247 -387.108768  33.286 -2029.660918 -2043.109063 -2054.963963 -1887.281008
82182    gdb_82183              CC1C2OC2C2(C)CN12       2.76887    1.655830    1.321300   1.1061   77.83 -0.2215  0.0754  0.2969  1049.1529  0.170949 -403.115816 -403.107644 -403.106700 -403.147951  32.494 -1905.725380 -1918.372824 -1929.634728 -1769.641896
82183    gdb_82184              CC1C2OC2C2(C)NC12       2.82925    1.608670    1.279100   3.1750   77.97 -0.2328  0.0736  0.3064  1067.4923  0.171190 -403.114492 -403.106289 -403.105344 -403.146700  32.536 -1904.894558 -1917.522549 -1928.783826 -1768.856882
82184    gdb_82185              CC1C2OC2C2(C)OC12       2.89122    1.627880    1.287240   3.1300   74.07 -0.2562  0.0643  0.3206  1046.6656  0.158355 -423.000790 -422.992629 -422.991685 -423.033046  31.865 -1845.816468 -1857.582262 -1868.251170 -1716.546477
82185    gdb_82186              CC1C2OC2C2(O)CC12       2.80887    1.587190    1.284610   0.5466   73.62 -0.2494  0.0779  0.3272  1040.9554  0.159107 -422.998290 -422.990296 -422.989352 -423.030225  32.173 -1844.247696 -1856.118284 -1866.787192 -1714.776274
82186    gdb_82187              OC1C2CC2C2(O)CC12       2.69162    1.633910    1.280120   1.6445   73.58 -0.2418  0.0673  0.3092  1028.4366  0.159639 -422.992308 -422.984324 -422.983380 -423.024220  32.579 -1840.493937 -1852.370800 -1863.039708 -1711.008083
82187    gdb_82188              OC1C2NC2C2(O)CC12       2.83330    1.605870    1.297710   2.7958   69.84 -0.2357  0.0632  0.2989  1003.9150  0.148674 -439.038680 -439.030984 -439.030039 -439.070377  31.426 -1720.988613 -1732.157018 -1742.232303 -1597.745218
82188    gdb_82189              OC1C2OC2C2(O)CC12       2.88279    1.605970    1.306720   1.8997   66.05 -0.2529  0.0631  0.3160   985.7529  0.135709 -458.921671 -458.913966 -458.913022 -458.953454  30.839 -1659.835351 -1670.109556 -1679.592472 -1543.383486
82189    gdb_82190                CC12CC1C1CC1C2O       2.39066    1.761180    1.319790   1.5331   80.37 -0.2376  0.0681  0.3057  1058.7026  0.183472 -387.069488 -387.061108 -387.060164 -387.101836  33.754 -2025.258315 -2038.664417 -2050.519317 -1882.931116
82190    gdb_82191                CC12CC1C1NC1C2O       2.44974    1.806250    1.360580   2.4781   77.09 -0.2318  0.0664  0.2983  1021.0332  0.172562 -403.116513 -403.108564 -403.107620 -403.148435  32.417 -1906.162754 -1918.950132 -1930.212036 -1769.945610
82191    gdb_82192                CC12CC1C1OC1C2O       2.44466    1.840090    1.364820   2.0361   73.24 -0.2494  0.0664  0.3157  1000.9962  0.159542 -423.000194 -422.992211 -422.991267 -423.032248  31.872 -1845.442473 -1857.319963 -1867.988871 -1716.045725
82192    gdb_82193                CC12CC1N1CC1C2O       2.48007    1.779520    1.377720   1.2795   77.37 -0.2244  0.0590  0.2834  1020.4748  0.171557 -403.103797 -403.095642 -403.094698 -403.135886  32.790 -1898.183350 -1910.841461 -1922.103365 -1762.071000
82193    gdb_82194                CC12CN1C1CC1C2O       2.45714    1.809870    1.392680   2.0081   77.36 -0.2250  0.0620  0.2870  1015.3047  0.171465 -403.106332 -403.098189 -403.097245 -403.138397  32.861 -1899.774085 -1912.439727 -1923.701631 -1763.646675
82194    gdb_82195                CC12NC1C1CC1C2O       2.52489    1.778170    1.357630   2.5437   77.12 -0.2307  0.0669  0.2976  1022.5482  0.172498 -403.119301 -403.111336 -403.110392 -403.151209  32.488 -1907.912249 -1920.689587 -1931.951491 -1771.686320
82195    gdb_82196                CC12NC1C1NC1C2O       2.56405    1.801490    1.381540   3.2191   73.88 -0.2215  0.0624  0.2839   995.8037  0.160987 -419.156615 -419.148807 -419.147863 -419.188381  31.621 -1782.722949 -1794.709625 -1805.378534 -1652.785287
82196    gdb_82197                CC12NC1C1OC1C2O       2.57672    1.828120    1.393630   3.6514   69.96 -0.2374  0.0611  0.2986   973.5740  0.148201 -439.040093 -439.032366 -439.031422 -439.071861  30.835 -1721.875283 -1733.024236 -1743.100148 -1598.676441
82197    gdb_82198                CC12OC1C1CC1C2O       2.56756    1.809840    1.357870   2.0435   73.29 -0.2485  0.0703  0.3188  1003.1242  0.159512 -423.005006 -422.997007 -422.996063 -423.037025  31.999 -1848.462046 -1860.329497 -1870.998405 -1719.043335
82198    gdb_82199                CC12OC1C1NC1C2O       2.62158    1.830080    1.385910   3.4580   69.98 -0.2374  0.0629  0.3004   975.1726  0.148142 -439.042214 -439.034441 -439.033497 -439.074032  30.968 -1723.206230 -1734.326317 -1744.402229 -1600.038763
82199    gdb_82200                CC12OC1C1OC1C2O       2.63160    1.856020    1.396160   3.2992   66.07 -0.2515  0.0464  0.2980   954.0394  0.135294 -458.924200 -458.916492 -458.915548 -458.956035  30.234 -1661.422321 -1671.694644 -1681.177560 -1545.003087
82200    gdb_82201                CC1C2CC2C2CC12C       2.33982    1.744430    1.304440   0.3483   87.74 -0.2362  0.0801  0.3163  1105.1153  0.207016 -351.145107 -351.136611 -351.135667 -351.177395  34.880 -2209.043151 -2224.154195 -2237.195087 -2053.563363
82201    gdb_82202                CC1C2CC2C2CC12O       2.35789    1.777260    1.314130   1.0481   80.49 -0.2399  0.0758  0.3157  1057.1835  0.183193 -387.069167 -387.060900 -387.059956 -387.101274  33.862 -2025.056884 -2038.533895 -2050.388795 -1882.578456
82202    gdb_82203                CC1C2CC2C2OC12C       2.46532    1.806160    1.326870   1.8181   80.68 -0.2508  0.0804  0.3312  1054.1762  0.182762 -387.080477 -387.072149 -387.071205 -387.112736  33.403 -2032.154011 -2045.592744 -2057.447644 -1889.770964
82203    gdb_82204                CC1C2CN2C2CC12C       2.36723    1.778670    1.330510   1.5239   84.26 -0.2237  0.0787  0.3024  1075.6822  0.195215 -367.180414 -367.172038 -367.171094 -367.212620  34.016 -2082.594439 -2096.891605 -2109.339501 -1933.440570
82204    gdb_82205                CC1C2CN2C2CC12O       2.38611    1.813300    1.341250   2.5743   77.04 -0.2264  0.0703  0.2967  1027.6472  0.171404 -403.103764 -403.095621 -403.094676 -403.135787  32.978 -1898.162642 -1910.828283 -1922.089560 -1762.008876
82205    gdb_82206                CC1C2NC2C2CC12O       2.38295    1.830390    1.336370   0.9342   77.33 -0.2315  0.0738  0.3053  1025.7090  0.171831 -403.114956 -403.106836 -403.105892 -403.146980  32.966 -1905.185722 -1917.865797 -1929.127701 -1769.032585
82206    gdb_82207                CC1C2NC2C2NC12C       2.44984    1.794680    1.338320   2.5155   81.49 -0.2186  0.0677  0.2863  1051.0202  0.184010 -383.228985 -383.220742 -383.219798 -383.261134  33.251 -1964.469008 -1977.960451 -1989.815351 -1821.656744
82207    gdb_82208                CC1C2NC2C2OC12C       2.50639    1.819880    1.344410   3.0427   77.49 -0.2362  0.0708  0.3070  1029.5698  0.171151 -403.116294 -403.108076 -403.107131 -403.148511  32.614 -1906.025330 -1918.643908 -1929.905185 -1769.993301
82208    gdb_82209                CC1C2OC2C2CC12C       2.37461    1.824240    1.337770   1.8388   80.65 -0.2491  0.0806  0.3297  1050.6502  0.182892 -387.076452 -387.068189 -387.067245 -387.108642  33.204 -2029.628287 -2043.107808 -2054.962708 -1887.201942
82209    gdb_82210                CC1C2OC2C2CC12O       2.39302    1.858980    1.348440   1.0518   73.44 -0.2539  0.0701  0.3241  1003.1346  0.159048 -423.000152 -422.992111 -422.991166 -423.032177  32.190 -1845.416118 -1857.257213 -1867.925493 -1716.001172
82210    gdb_82211                CC1C2OC2C2NC12C       2.46058    1.824260    1.351280   3.2010   77.48 -0.2336  0.0700  0.3036  1027.6766  0.171267 -403.114346 -403.106194 -403.105250 -403.146482  32.449 -1904.802942 -1917.462936 -1928.724840 -1768.720085
82211    gdb_82212                CC1C2OC2C2OC12C       2.51877    1.847480    1.357460   3.1902   73.49 -0.2574  0.0602  0.3176  1006.6849  0.158380 -423.000299 -422.992170 -422.991226 -423.032499  31.824 -1845.508362 -1857.294236 -1867.963144 -1716.203230
82212    gdb_82213                CC1N2CC2C2CC12C       2.40163    1.779720    1.338530   1.3910   84.37 -0.2163  0.0828  0.2990  1070.5349  0.195242 -367.183613 -367.175253 -367.174309 -367.215777  34.031 -2084.601841 -2098.909046 -2111.356942 -1935.421616
82213    gdb_82214                CC1N2CC2C2CC12O       2.42164    1.814050    1.348860   2.1348   77.15 -0.2214  0.0701  0.2915  1022.5901  0.171469 -403.106887 -403.098773 -403.097829 -403.138837  32.977 -1900.122352 -1912.806192 -1924.068096 -1763.922779
82214    gdb_82215                CC1N2CC2C2NC12C       2.47638    1.818170    1.355060   2.3101   81.28 -0.2177  0.0705  0.2882  1041.3158  0.183873 -383.230934 -383.222724 -383.221780 -383.263004  33.148 -1965.692023 -1979.204174 -1991.059074 -1822.830186
82215    gdb_82216                CC1N2CC2C2OC12C       2.52706    1.845640    1.361500   1.2664   77.39 -0.2215  0.0729  0.2944  1019.9636  0.171002 -403.117671 -403.109488 -403.108544 -403.149804  32.505 -1906.889409 -1919.529951 -1930.791855 -1770.804670
82216    gdb_82217                OC1C2CC2C2CC12O       2.40487    1.797460    1.332100   1.5754   73.03 -0.2400  0.0653  0.3053  1009.9251  0.159800 -422.993281 -422.985222 -422.984278 -423.025318  32.605 -1841.104503 -1852.934303 -1863.603211 -1711.697087
82217    gdb_82218                OC1C2CN2C2CC12O       2.49777    1.814770    1.388440   2.1559   70.06 -0.2273  0.0556  0.2829   972.3689  0.147847 -439.026991 -439.019143 -439.018198 -439.058798  31.660 -1713.653660 -1724.726684 -1734.801969 -1590.479291
82218    gdb_82219                OC1C2NC2C2CC12O       2.46726    1.840610    1.373530   1.8967   69.71 -0.2330  0.0644  0.2974   972.5052  0.148841 -439.040254 -439.032603 -439.031659 -439.071903  31.297 -1721.976312 -1733.172955 -1743.248867 -1598.702797
82219    gdb_82220                OC1C2OC2C2CC12O       2.46161    1.875510    1.378420   0.8094   65.95 -0.2485  0.0632  0.3116   952.7524  0.135853 -458.923450 -458.915793 -458.914849 -458.955184  30.710 -1660.951690 -1671.256015 -1680.738931 -1544.469076
82220    gdb_82221              CC1C2CC(O2)C2CN12       2.44894    2.020360    1.485580   2.2623   76.95 -0.2181  0.0777  0.2958   964.0049  0.173323 -403.101770 -403.094537 -403.093593 -403.132920  30.117 -1896.911389 -1910.148064 -1921.409968 -1760.209808
82221    gdb_82222                CC1C2CC2C2CC1C2       2.29315    1.946500    1.413950   0.1917   87.60 -0.2522  0.0821  0.3343  1044.1908  0.209312 -351.144567 -351.137010 -351.136066 -351.175910  32.332 -2208.704296 -2224.404571 -2237.445463 -2052.631512
82222    gdb_82223                CC1C2CC2C2CC1O2       2.32923    1.997840    1.441690   1.5484   79.90 -0.2359  0.0781  0.3140   999.8788  0.185393 -387.067726 -387.060367 -387.059423 -387.099004  30.883 -2024.152644 -2038.199433 -2050.054333 -1881.154010
82223    gdb_82224                CC1C2NC2C2CC1O2       2.41533    2.006280    1.471270   1.4890   76.65 -0.2350  0.0683  0.3033   970.5039  0.174033 -403.112704 -403.105482 -403.104538 -403.143912  29.998 -1903.772572 -1917.016150 -1928.278054 -1767.107387
82224    gdb_82225                CC1C2OC2C2CC1C2       2.41949    1.963540    1.457400   1.7331   80.39 -0.2594  0.0824  0.3418   993.2312  0.185210 -387.074938 -387.067596 -387.066652 -387.106198  30.700 -2028.678239 -2042.735695 -2054.590595 -1885.668310
82225    gdb_82226                CC1C2OC2C2CC1O2       2.46274    2.011950    1.488040   0.5508   72.71 -0.2434  0.0643  0.3077   949.0368  0.161180 -422.996370 -422.989213 -422.988269 -423.027586  29.276 -1843.042879 -1855.438691 -1866.107600 -1713.120278
82226    gdb_82227                OC1C2CC2C2CC1C2       2.33751    2.001020    1.453000   1.3627   80.71 -0.2507  0.0730  0.3238   987.1663  0.185998 -387.070100 -387.062851 -387.061907 -387.101230  30.925 -2025.642350 -2039.758165 -2051.613065 -1882.550845
82227    gdb_82228                OC1C2CC2C2CC1O2       2.37271    2.051970    1.479860   0.7674   72.97 -0.2354  0.0640  0.2994   944.2223  0.161841 -422.991602 -422.984475 -422.983531 -423.022757  29.625 -1840.050916 -1852.465554 -1863.134462 -1710.090037
82228    gdb_82229                OC1C2CN2C2CC1C2       2.38046    2.055870    1.494650   2.0161   77.53 -0.2224  0.0679  0.2903   954.2325  0.173999 -403.104796 -403.097646 -403.096702 -403.135852  30.175 -1898.810231 -1912.098989 -1923.360893 -1762.049665
82229    gdb_82230                OC1C2NC2C2CC1C2       2.43196    2.000520    1.485310   2.5154   76.74 -0.2438  0.0672  0.3109   956.3690  0.175059 -403.117746 -403.110775 -403.109831 -403.148654  29.793 -1906.936473 -1920.337555 -1931.599459 -1770.083035
82230    gdb_82231                OC1C2NC2C2CC1O2       2.47366    2.052000    1.517350   2.5008   69.02 -0.2365  0.0608  0.2972   912.3300  0.151046 -439.038585 -439.031810 -439.030865 -439.069424  28.357 -1720.929000 -1732.675341 -1742.750625 -1597.147202
82231    gdb_82232                OC1C2OC2C2CC1C2       2.47021    2.005170    1.496270   2.2253   72.87 -0.2571  0.0775  0.3346   937.3717  0.162095 -423.000666 -422.993704 -422.992760 -423.031625  29.205 -1845.738657 -1858.256834 -1868.925742 -1715.654787
82232    gdb_82233                OC1C2OC2C2CC1O2       2.49090    2.059490    1.509660   1.4757   65.85 -0.2450  0.0544  0.2994   900.5238  0.137586 -458.916389 -458.909480 -458.908536 -458.947433  28.012 -1656.520849 -1667.294551 -1676.777467 -1539.605254
82233    gdb_82234                CC1C2CC2C2CCC12       2.33504    1.825850    1.331550   0.2995   87.24 -0.2553  0.0757  0.3310  1079.7184  0.208540 -351.146313 -351.138388 -351.137444 -351.178261  32.881 -2209.799926 -2225.269278 -2238.310170 -2054.106786
82234    gdb_82235                CC1C2CC2C2COC12       2.37528    1.947410    1.403090   1.6891   80.43 -0.2434  0.0746  0.3180  1013.5288  0.184989 -387.073202 -387.065600 -387.064656 -387.104914  30.968 -2027.588883 -2041.483187 -2053.338087 -1884.862588
82235    gdb_82236                CC1C2CC2C2OCC12       2.34797    1.909880    1.367080   1.9183   79.93 -0.2418  0.0719  0.3137  1026.3350  0.184890 -387.069981 -387.062310 -387.061366 -387.101942  31.034 -2025.567677 -2039.418683 -2051.273583 -1882.997632
82236    gdb_82237                CC1C2CN2C2COC12       2.44238    1.981240    1.434470   0.7321   76.95 -0.2281  0.0723  0.3004   982.1064  0.173359 -403.108907 -403.101496 -403.100552 -403.140431  30.015 -1901.389921 -1914.514899 -1925.776803 -1764.923028
82237    gdb_82238                CC1C2COC2C2CN12       2.44497    1.928500    1.403740   1.4371   76.52 -0.2283  0.0617  0.2900   992.0914  0.173159 -403.106296 -403.098800 -403.097856 -403.138067  30.139 -1899.751495 -1912.823135 -1924.085039 -1763.439597
82238    gdb_82239                CC1C2NC2C2OCC12       2.50658    1.870400    1.385240   2.7083   76.83 -0.2283  0.0679  0.2963  1000.9234  0.173618 -403.111636 -403.104169 -403.103225 -403.143293  30.142 -1903.102393 -1916.192230 -1927.454134 -1766.718959
82239    gdb_82240                CC1C2OC2C2CCC12       2.49891    1.846900    1.378650   1.7357   80.46 -0.2519  0.0814  0.3333  1025.3787  0.184554 -387.077518 -387.069804 -387.068860 -387.109409  31.170 -2030.297212 -2044.121235 -2055.976135 -1887.683241
82240    gdb_82241                CC1C2OC2C2COC12       2.41719    2.038150    1.442020   2.6923   73.46 -0.2402  0.0732  0.3133   963.2479  0.160751 -422.999909 -422.992461 -422.991517 -423.031714  29.366 -1845.263633 -1857.476841 -1868.145749 -1715.710635
82241    gdb_82242                CC1C2OC2C2OCC12       2.56780    1.883740    1.401940   3.0079   73.06 -0.2390  0.0612  0.3002   978.1093  0.160818 -422.995971 -422.988552 -422.987607 -423.027696  29.360 -1842.792503 -1855.023908 -1865.692189 -1713.189304
82242    gdb_82243                CC1C2OCC2C2CN12       2.48679    1.954560    1.436520   1.4941   76.97 -0.2258  0.0732  0.2991   980.9117  0.173315 -403.110339 -403.102912 -403.101968 -403.141883  30.045 -1902.288513 -1915.403452 -1926.665356 -1765.834171
82243    gdb_82244                OC1C2CC2C2CCC12       2.35617    1.899660    1.373710   1.3977   80.07 -0.2500  0.0648  0.3148  1019.0173  0.185227 -387.070767 -387.063133 -387.062189 -387.102579  31.474 -2026.060899 -2039.935123 -2051.790023 -1883.397355
82244    gdb_82245                OC1C2CC2C2COC12       2.36019    2.050660    1.445630   2.8133   72.72 -0.2478  0.0585  0.3064   954.1129  0.162060 -422.998191 -422.991060 -422.990116 -423.029590  29.263 -1844.185573 -1856.597701 -1867.266609 -1714.377806
82245    gdb_82246                OC1C2CC2C2OCC12       2.36487    1.997020    1.417070   2.5245   72.97 -0.2439  0.0556  0.2995   965.5396  0.161561 -422.993923 -422.986574 -422.985629 -423.025674  29.623 -1841.507364 -1853.782695 -1864.450976 -1711.920481
82246    gdb_82247                OC1C2CN2C2CCC12       2.38732    1.968620    1.412490   1.1103   76.58 -0.2213  0.0611  0.2824   983.9232  0.173477 -403.106337 -403.098843 -403.097898 -403.138026  30.598 -1899.777222 -1912.850117 -1924.111394 -1763.413869
82247    gdb_82248                OC1C2CN2C2COC12       2.41197    2.099350    1.480390   1.5736   69.32 -0.2338  0.0490  0.2828   922.4263  0.150288 -439.032235 -439.025276 -439.024332 -439.063464  28.352 -1716.944318 -1728.575197 -1738.651109 -1593.407248
82248    gdb_82249                OC1C2NC2C2CCC12       2.46513    1.897050    1.402790   2.4688   76.53 -0.2366  0.0651  0.3017   988.7506  0.174352 -403.117874 -403.110515 -403.109571 -403.149576  30.276 -1907.016794 -1920.174402 -1931.436306 -1770.661598
82249    gdb_82250                OC1C2NC2C2COC12       2.39381    2.103010    1.472520   3.7364   69.56 -0.2345  0.0572  0.2916   926.6997  0.150527 -439.041012 -439.033991 -439.033047 -439.072268  28.507 -1722.451964 -1734.043938 -1744.119850 -1598.931838
82250    gdb_82251                OC1C2NC2C2OCC12       2.53124    1.943670    1.433870   2.5640   69.27 -0.2395  0.0580  0.2976   939.5800  0.150551 -439.037453 -439.030415 -439.029471 -439.068959  28.420 -1720.218660 -1731.799966 -1741.875878 -1596.855410
82251    gdb_82252                OC1C2OC2C2CCC12       2.52863    1.897150    1.412160   1.9525   72.87 -0.2507  0.0678  0.3185   969.0109  0.161264 -423.001613 -422.994217 -422.993273 -423.033427  29.752 -1846.332908 -1858.578747 -1869.247655 -1716.785558
82252    gdb_82253                OC1C2OC2C2COC12       2.44022    2.127500    1.491770   3.4699   65.85 -0.2445  0.0534  0.2979   903.5855  0.137793 -458.924459 -458.917539 -458.916595 -458.955708  27.662 -1661.584846 -1672.351646 -1681.834562 -1544.797891
82253    gdb_82254                OC1C2OC2C2OCC12       2.59184    1.949340    1.444450   2.2297   65.62 -0.2489  0.0541  0.3029   919.7488  0.137673 -458.919553 -458.912541 -458.911597 -458.951061  27.780 -1658.506287 -1669.215356 -1678.698272 -1541.881857
82254    gdb_82255                CC1C2CC2C=C1C#C       3.05323    1.368240    1.051270   0.8467   90.97 -0.2163 -0.0177  0.1986  1168.9260  0.159152 -348.729677 -348.721311 -348.720367 -348.762240  33.120 -1949.042326 -1960.680736 -1971.349644 -1820.477028
82255    gdb_82256                CC1C2CC2C=C1C#N       3.03252    1.380590    1.056510   4.6490   84.27 -0.2478 -0.0417  0.2062  1141.1982  0.149056 -364.836060 -364.828079 -364.827135 -364.868465  30.878 -1867.194445 -1878.185265 -1888.261177 -1744.907374
82256    gdb_82257                CC1C2NC2C=C1C#C       3.13253    1.375500    1.058650   1.8089   87.22 -0.2230 -0.0238  0.1992  1143.9176  0.147792 -364.768270 -364.760063 -364.759118 -364.800726  32.246 -1824.655610 -1835.504613 -1845.579898 -1702.400542
82257    gdb_82258                CC1C2NC2C=C1C#N       3.11246    1.387480    1.063720   5.3127   80.46 -0.2536 -0.0479  0.2057  1116.4896  0.137637 -380.873955 -380.866123 -380.865178 -380.906258  30.044 -1742.369727 -1752.564866 -1762.047155 -1626.396024
82258    gdb_82259                CC1C2OC2C=C1C#C       3.16414    1.385140    1.065120   1.6511   82.84 -0.2326 -0.0358  0.1969  1120.8415  0.135043 -384.651670 -384.643555 -384.642611 -384.684110  31.464 -1763.758999 -1773.777180 -1783.260096 -1648.231455
82259    gdb_82260                CC1C2OC2C=C1C#N       3.14494    1.396670    1.069960   3.7953   76.21 -0.2672 -0.0604  0.2068  1093.9048  0.124851 -400.756155 -400.748406 -400.747462 -400.788444  29.286 -1680.720106 -1690.078775 -1698.968695 -1571.475181
82260    gdb_82261                CC1N2CC2C=C1C#N       3.13069    1.403600    1.074530   3.5635   80.96 -0.2423 -0.0518  0.1905  1107.4345  0.137192 -380.871653 -380.863815 -380.862871 -380.903945  30.002 -1740.925202 -1751.116575 -1760.599491 -1624.944596
82261    gdb_82262                CN1C2CC2N=C1C#N       3.14175    1.472610    1.091570   5.1964   77.34 -0.2262 -0.0431  0.1830  1081.1373  0.125154 -396.929984 -396.921839 -396.920895 -396.963739  29.499 -1628.924258 -1638.033806 -1646.923726 -1520.239071
82262    gdb_82263                NC1C2NC2C=C1C#N       3.19528    1.395390    1.077460   4.7509   76.95 -0.2424 -0.0522  0.1902  1086.5055  0.127045 -396.918189 -396.910537 -396.909593 -396.950337  29.438 -1621.522789 -1630.941699 -1639.831619 -1511.829196
82263    gdb_82264                NC1C2OC2C=C1C#N       3.21969    1.404910    1.082280   3.2101   72.79 -0.2544 -0.0649  0.1895  1065.4361  0.114172 -416.799128 -416.791531 -416.790586 -416.831300  28.752 -1559.081879 -1567.646749 -1575.943045 -1456.140910
82264    gdb_82265                OC1C2CC2C=C1C#C       3.23765    1.383860    1.078700   1.0039   84.05 -0.2245 -0.0270  0.1974  1112.3534  0.135696 -384.652854 -384.644758 -384.643814 -384.685275  31.738 -1764.501970 -1774.532074 -1784.014990 -1648.962503
82265    gdb_82266                OC1C2CC2C=C1C#N       3.20663    1.393130    1.080700   3.9098   77.40 -0.2547 -0.0498  0.2049  1087.7198  0.125485 -400.758183 -400.750440 -400.749496 -400.790475  29.589 -1681.992694 -1691.355128 -1700.245048 -1572.749652
82266    gdb_82267                OC1C2NC2C=C1C#C       3.30154    1.380120    1.079610   2.7789   79.94 -0.2295 -0.0318  0.1977  1094.2028  0.124689 -400.692669 -400.684879 -400.683935 -400.724848  30.572 -1640.882069 -1650.215011 -1659.104931 -1531.568119
82267    gdb_82268                OC1C2NC2C=C1C#N       3.28369    1.390400    1.084470   6.3258   73.12 -0.2601 -0.0567  0.2034  1067.2090  0.114538 -416.797533 -416.790135 -416.789191 -416.829525  28.350 -1558.081002 -1566.770746 -1575.067670 -1455.027081
82268    gdb_82269                OC1C2OC2C=C1C#C       3.31700    1.391120    1.084600   1.9811   75.68 -0.2397 -0.0449  0.1948  1072.9455  0.111814 -420.573557 -420.565806 -420.564862 -420.605780  29.922 -1578.409156 -1586.878017 -1595.174941 -1475.860380
82269    gdb_82270                OC1C2OC2C=C1C#N       3.29636    1.401470    1.088940   4.6752   68.99 -0.2761 -0.0703  0.2058  1046.6511  0.101612 -436.677096 -436.669723 -436.668779 -436.709139  27.739 -1494.776639 -1502.593518 -1510.297446 -1398.492285
82270    gdb_82271                CC1C2CC2C=C1C=O       3.04902    1.380470    1.053620   3.5153   84.40 -0.2437 -0.0538  0.1900  1153.6227  0.159800 -385.908918 -385.900790 -385.899846 -385.941437  31.535 -1924.841814 -1936.628943 -1947.297851 -1795.992881
82271    gdb_82272                CC1C2CN2C=C1C=O       3.11163    1.388200    1.062440   2.7091   80.96 -0.2384 -0.0549  0.1834  1128.5469  0.148176 -401.946720 -401.938682 -401.937738 -401.979227  30.631 -1799.958738 -1810.913163 -1820.989075 -1677.479649
82272    gdb_82273                CC1C2NC2C=C1C=O       3.11007    1.390730    1.061560   4.0944   80.31 -0.2468 -0.0592  0.1876  1128.4141  0.148345 -401.946705 -401.938692 -401.937747 -401.979183  30.737 -1799.949326 -1810.919438 -1820.994722 -1677.452039
82273    gdb_82274                CC1C2OC2C=C1C=O       3.14021    1.400550    1.068470   2.8298   75.96 -0.2534 -0.0701  0.1833  1105.0831  0.135549 -421.829324 -421.821393 -421.820449 -421.861793  29.984 -1738.562630 -1748.695646 -1758.178562 -1622.797260
82274    gdb_82275                CC1N2CC2C=C1C=O       3.11956    1.414420    1.074920   3.0791   80.90 -0.2329 -0.0636  0.1693  1117.2708  0.147990 -401.944544 -401.936566 -401.935621 -401.976948  30.639 -1798.593279 -1809.585354 -1819.660638 -1676.049556
82275    gdb_82276                CN1C2CC2N=C1C=O       3.15001    1.457170    1.084620   3.0121   77.56 -0.2157 -0.0643  0.1515  1098.1463  0.136218 -418.007742 -417.999508 -417.998564 -418.041210  30.114 -1689.646421 -1699.588674 -1709.071590 -1574.147742
82276    gdb_82277                OC1C2CC2C=C1C=O       3.23284    1.430890    1.104480   3.6076   77.46 -0.2529 -0.0656  0.1873  1081.0494  0.136752 -421.834863 -421.827220 -421.826276 -421.866951  29.713 -1742.038403 -1752.352140 -1761.835056 -1626.033951
82277    gdb_82278                OC1C2CN2C=C1C=O       3.33128    1.432200    1.113210   2.2756   74.17 -0.2488 -0.0654  0.1835  1056.6743  0.125015 -437.872600 -437.865022 -437.864078 -437.904700  28.878 -1617.114538 -1626.579884 -1635.469804 -1507.494991
82278    gdb_82279                OC1C2NC2C=C1C=O       3.25114    1.440790    1.102860   4.3334   73.29 -0.2500 -0.0712  0.1788  1063.6388  0.125073 -437.868359 -437.860796 -437.859852 -437.900421  29.042 -1614.453273 -1623.928031 -1632.817951 -1504.809880
82279    gdb_82280                OC1C2OC2C=C1C=O       3.28304    1.449720    1.107560   3.8784   69.01 -0.2623 -0.0822  0.1801  1042.4117  0.112297 -457.749858 -457.742381 -457.741437 -457.781912  28.267 -1552.363767 -1561.003939 -1569.300863 -1449.452919
82280    gdb_82281                CC1C2CC2C=CC1=O       2.41881    1.799450    1.166890   3.5869   82.00 -0.2339 -0.0479  0.1860  1075.8163  0.160596 -385.920408 -385.912444 -385.911500 -385.952861  31.251 -1932.051893 -1943.941933 -1954.610841 -1803.161544
82281    gdb_82282                CC1C2CN2C=CC1=O       2.51498    1.793440    1.166220   2.7439   79.08 -0.2392 -0.0496  0.1896  1053.6429  0.148820 -401.955380 -401.947500 -401.946556 -401.987985  30.376 -1805.392966 -1816.446537 -1826.522449 -1682.975373
82282    gdb_82283                CC1C2NC2C=CC1=O       2.43601    1.845200    1.179960   4.4015   78.36 -0.2367 -0.0516  0.1851  1049.7990  0.149163 -401.959980 -401.952153 -401.951209 -401.992393  30.417 -1808.279508 -1819.366337 -1829.442249 -1685.741433
82283    gdb_82284                CC1C2OC2C=CC1=O       2.46277    1.860670    1.185640   3.3829   74.28 -0.2462 -0.0645  0.1817  1029.8221  0.136272 -421.842113 -421.834341 -421.833396 -421.874607  29.711 -1746.587843 -1756.820632 -1766.302921 -1630.838160
82284    gdb_82285                CC1N2CC2C=CC1=O       2.44379    1.889710    1.201600   2.9511   79.02 -0.2202 -0.0570  0.1631  1035.1953  0.148552 -401.954179 -401.946345 -401.945401 -401.986501  30.475 -1804.639328 -1815.721764 -1825.797676 -1682.044150
82285    gdb_82286                CN1C2CC2C=CC1=O       2.58906    1.800660    1.163080   4.0700   79.18 -0.2265 -0.0302  0.1963  1055.5965  0.149443 -401.981082 -401.973161 -401.972217 -402.013567  30.337 -1821.521203 -1832.549046 -1842.624958 -1699.028308
82286    gdb_82287                OC1C2CC2C=CC1=O       2.50778    1.830480    1.209940   3.6689   74.84 -0.2467 -0.0612  0.1855  1013.6220  0.137459 -421.847132 -421.839731 -421.838787 -421.878895  29.424 -1749.737310 -1760.202906 -1769.685822 -1633.528919
82287    gdb_82288                OC1C2CN2C=CC1=O       2.60172    1.833610    1.210090   2.4742   72.14 -0.2516 -0.0613  0.1903   991.3924  0.125530 -437.880724 -437.873342 -437.872398 -437.912706  28.630 -1622.212421 -1631.800759 -1640.690679 -1512.518828
82288    gdb_82289                OC1C2NC2C=CC1=O       2.53490    1.865680    1.231420   4.3195   70.99 -0.2503 -0.0632  0.1871   986.8508  0.125907 -437.885493 -437.878223 -437.877279 -437.917116  28.660 -1625.205012 -1634.863630 -1643.753550 -1515.286143
82289    gdb_82290                OC1C2OC2C=CC1=O       2.56669    1.875810    1.236390   3.9478   66.94 -0.2631 -0.0763  0.1868   968.3408  0.112995 -457.766363 -457.759160 -457.758216 -457.797995  27.960 -1562.720803 -1571.532912 -1579.829836 -1459.545146
82290    gdb_82291                CC1(C)CC2CC2C1O       2.36068    1.595820    1.295630   1.3308   83.93 -0.2541  0.0666  0.3207  1120.9058  0.206104 -388.292766 -388.283759 -388.282815 -388.325606  36.621 -2165.024649 -2179.814409 -2192.855301 -2009.635223
82291    gdb_82292                CC1(C)CC2NC2C1O       2.39364    1.615720    1.316950   2.8802   80.42 -0.2414  0.0659  0.3072  1091.4666  0.195130 -404.339922 -404.331228 -404.330284 -404.372583  35.302 -2046.011292 -2060.108282 -2072.556178 -1896.886916
82292    gdb_82293                CC1(C)CC2OC2C1O       2.38674    1.632360    1.326270   2.3537   76.54 -0.2512  0.0715  0.3226  1071.3996  0.182297 -424.222327 -424.213672 -424.212727 -424.255034  34.676 -1984.490310 -1997.723220 -2009.577492 -1842.132363
82293    gdb_82294                CC1(C)CN2CC2C1O       2.41501    1.628440    1.324960   1.4122   80.67 -0.2242  0.0679  0.2921  1087.4213  0.194285 -404.329698 -404.320741 -404.319796 -404.362506  35.808 -2039.595640 -2053.527595 -2065.974864 -1890.563508
82294    gdb_82295                CC1(C)OC2CC2C1O       2.31157    1.687520    1.342640   1.3625   77.13 -0.2370  0.0711  0.3081  1070.4235  0.181192 -424.218382 -424.209247 -424.208303 -424.251688  35.745 -1982.014787 -1994.946492 -2006.801392 -1840.032718
82295    gdb_82296                CC1(O)CC2CC2C1O       2.25598    1.657250    1.314590   1.5102   76.99 -0.2484  0.0671  0.3155  1076.2776  0.182319 -424.221634 -424.212692 -424.211747 -424.254532  35.711 -1984.055446 -1997.108261 -2008.962533 -1841.817354
82296    gdb_82297                CC1(O)CC2NC2C1O       2.27293    1.704800    1.345220   1.5939   73.81 -0.2353  0.0698  0.3051  1042.4350  0.171114 -440.265712 -440.257032 -440.256088 -440.298223  34.758 -1863.110617 -1875.438658 -1886.700562 -1727.007052
82297    gdb_82298                CC1(O)CC2OC2C1O       2.28546    1.728960    1.358880   2.3436   69.87 -0.2566  0.0615  0.3181  1019.0754  0.158291 -460.150332 -460.141754 -460.140809 -460.182794  33.979 -1802.979567 -1814.483062 -1825.151342 -1673.582818
82298    gdb_82299                CC1(O)CN2CC2C1O       2.47547    1.654140    1.330420   1.2497   73.49 -0.2353  0.0591  0.2944  1042.2961  0.170784 -440.258505 -440.249850 -440.248905 -440.291045  34.581 -1858.588159 -1870.931889 -1882.193165 -1722.502792
82299    gdb_82300                CC1C2CC2CC1(C)C       2.15119    1.615520    1.277960   0.2079   90.97 -0.2602  0.0776  0.3377  1174.7371  0.229625 -352.365970 -352.356630 -352.355686 -352.398985  38.030 -2347.294051 -2363.652583 -2377.879467 -2178.899501
82300    gdb_82301                CC1C2CC2CC1(C)O       2.19341    1.635680    1.290810   1.1282   84.02 -0.2546  0.0747  0.3293  1127.0466  0.205865 -388.295628 -388.286507 -388.285563 -388.328479  36.962 -2166.820580 -2181.538804 -2194.579696 -2011.438056
82301    gdb_82302                CC1C2CC2OC1(C)C       2.18024    1.692770    1.326400   1.3256   84.03 -0.2233  0.0780  0.3013  1119.2460  0.204988 -388.290809 -388.281593 -388.280649 -388.323956  36.877 -2163.796614 -2178.455224 -2191.496116 -2008.599833
82302    gdb_82303                CC1C2CN2CC1(C)C       2.17428    1.637700    1.296330   1.5611   87.37 -0.2220  0.0726  0.2945  1147.2282  0.217877 -368.402428 -368.393161 -368.392217 -368.435494  37.163 -2221.567603 -2237.082763 -2250.716651 -2059.582429
82303    gdb_82304                CC1C2CN2CC1(C)O       2.36381    1.631050    1.290500   1.7939   80.30 -0.2316  0.0728  0.3045  1099.5326  0.194533 -404.330909 -404.322059 -404.321114 -404.363557  35.758 -2040.355554 -2054.354652 -2066.801920 -1891.223020
82304    gdb_82305                CC1C2NC2CC1(C)O       2.20890    1.687460    1.322710   1.3021   80.89 -0.2346  0.0785  0.3131  1091.7857  0.194625 -404.341665 -404.332747 -404.331803 -404.374317  36.041 -2047.105040 -2061.061468 -2073.509364 -1897.975017
82305    gdb_82306                CC1C2OC2CC1(C)C       2.17685    1.691630    1.321440   1.7406   83.87 -0.2525  0.0775  0.3300  1115.8272  0.205625 -388.297444 -388.288431 -388.287487 -388.330176  36.293 -2167.960136 -2182.746131 -2195.787023 -2012.502939
82306    gdb_82307                CC1C2OC2CC1(C)O       2.21848    1.712250    1.335740   1.0899   76.95 -0.2561  0.0741  0.3302  1068.3883  0.181751 -424.226843 -424.217991 -424.217047 -424.259513  35.305 -1987.324141 -2000.433431 -2012.288331 -1844.942976
82307    gdb_82308                CC1N2CC2CC1(C)C       2.20419    1.646550    1.309810   1.4253   87.43 -0.2212  0.0758  0.2970  1139.5192  0.217923 -368.404647 -368.395447 -368.394502 -368.437550  37.154 -2222.960045 -2238.517248 -2252.150509 -2060.872588
82308    gdb_82309                CC1N2CC2CC1(C)O       2.24485    1.669130    1.321950   2.5052   80.56 -0.2248  0.0695  0.2944  1092.6430  0.194041 -404.333618 -404.324641 -404.323697 -404.366357  36.104 -2042.055476 -2055.974880 -2068.422776 -1892.980045
82309    gdb_82310                CC1C2CC2CC11CC1       2.40098    1.703160    1.261200   0.2574   88.05 -0.2547  0.0880  0.3427  1113.1429  0.207634 -351.148932 -351.140689 -351.139745 -351.181126  34.146 -2211.443372 -2226.713176 -2239.754069 -2055.904599
82310    gdb_82311                CC1C2CC2CC11CO1       2.47029    1.702300    1.252460   1.7241   80.69 -0.2564  0.0789  0.3352  1078.4010  0.183577 -387.075241 -387.067198 -387.066254 -387.107448  32.551 -2028.868374 -2042.485947 -2054.340847 -1886.452696
82311    gdb_82312                CC1C2CC2OC11CC1       2.45467    1.777760    1.299670   1.3473   81.04 -0.2169  0.0859  0.3028  1060.8141  0.183007 -387.066535 -387.058476 -387.057531 -387.098658  32.981 -2023.405281 -2037.012813 -2048.867086 -1880.936892
82312    gdb_82313              CC1C2(CC2)CN2CC12       2.44222    1.720730    1.272670   1.5228   84.53 -0.2253  0.0822  0.3075  1087.5743  0.195971 -367.185027 -367.176892 -367.175948 -367.217188  33.229 -2085.489138 -2099.937533 -2112.385429 -1936.307031
82313    gdb_82314                CC1C2CN2CC11CN1       2.48410    1.720110    1.267770   2.4833   80.93 -0.2257  0.0659  0.2916  1067.9920  0.184777 -383.226394 -383.218419 -383.217474 -383.258483  32.289 -1962.843132 -1976.502748 -1988.357020 -1819.993218
82314    gdb_82315                CC1C2CN2CC11CO1       2.51494    1.716720    1.259180   2.0096   77.17 -0.2320  0.0773  0.3093  1054.9642  0.171912 -403.109747 -403.101823 -403.100879 -403.141911  31.623 -1901.917028 -1914.720094 -1925.981998 -1765.851742
82315    gdb_82316                CC1C2OC2CC11CC1       2.46415    1.739780    1.271220   1.7203   80.97 -0.2517  0.0859  0.3377  1070.5682  0.183442 -387.075412 -387.067374 -387.066430 -387.107656  32.526 -2028.975678 -2042.596388 -2054.451288 -1886.583218
82316    gdb_82317                CC1C2OC2CC11CO1       2.53108    1.737720    1.260830   0.9571   73.63 -0.2614  0.0838  0.3452  1036.5499  0.159386 -423.001682 -422.993851 -422.992907 -423.033922  30.946 -1846.376207 -1858.349078 -1869.017986 -1717.096175
82317    gdb_82318                CC1N2CC2CC11CC1       2.47490    1.731280    1.284930   1.3534   84.60 -0.2248  0.0886  0.3134  1080.3894  0.195801 -367.187327 -367.179198 -367.178254 -367.219424  33.328 -2086.932409 -2101.384569 -2113.832465 -1937.710141
82318    gdb_82319                CC1N2CC2CC11CN1       2.51496    1.733550    1.280860   1.1810   80.97 -0.2292  0.0709  0.3002  1060.0888  0.184642 -383.228732 -383.220767 -383.219823 -383.260758  32.372 -1964.310248 -1977.976139 -1989.831039 -1821.420801
82319    gdb_82320                CC1N2CC2CC11CO1       2.54896    1.729680    1.272730   1.8393   77.24 -0.2319  0.0794  0.3112  1046.7816  0.171826 -403.112005 -403.104114 -403.103170 -403.144061  31.673 -1903.333943 -1916.157717 -1927.419621 -1767.200886
82320    gdb_82321                OC1C2CC2CC11CC1       2.47855    1.718380    1.283290   1.5627   80.86 -0.2545  0.0801  0.3346  1062.7393  0.184291 -387.076695 -387.068702 -387.067758 -387.108763  32.829 -2029.780772 -2043.429720 -2055.284620 -1887.277871
82321    gdb_82322                OC1C2CC2CC11CN1       2.51169    1.725290    1.285430   2.0820   77.22 -0.2377  0.0720  0.3096  1040.4090  0.173310 -403.118844 -403.111050 -403.110106 -403.150772  31.787 -1907.625477 -1920.510120 -1931.772024 -1771.412099
82322    gdb_82323                OC1C2CC2CC11CO1       2.54052    1.734300    1.286660   0.9669   73.62 -0.2479  0.0675  0.3155  1023.4577  0.160271 -422.999676 -422.991911 -422.990967 -423.031644  31.202 -1845.117423 -1857.131711 -1867.800619 -1715.666709
82323    gdb_82324                OC1C2CC2OC11CC1       2.53966    1.786630    1.316420   1.3802   73.99 -0.2248  0.0723  0.2971  1013.4789  0.159626 -422.992410 -422.984596 -422.983652 -423.024428  31.671 -1840.557943 -1852.541482 -1863.210390 -1711.138604
82324    gdb_82325              OC1C2(CC2)CN2CC12       2.55037    1.736910    1.299750   1.2459   77.78 -0.2277  0.0618  0.2895  1035.1959  0.172289 -403.108965 -403.100945 -403.100001 -403.141185  32.103 -1901.426316 -1914.169141 -1925.431045 -1765.396170
82325    gdb_82326                OC1C2CN2CC11CN1       2.55730    1.738130    1.291910   1.9916   73.82 -0.2297  0.0616  0.2913  1017.4993  0.161512 -419.151805 -419.144117 -419.143173 -419.183710  30.909 -1779.704630 -1791.766608 -1802.435516 -1649.854193
82326    gdb_82327                OC1C2CN2CC11CO1       2.62746    1.729530    1.279820   1.8894   70.39 -0.2328  0.0542  0.2869  1005.5043  0.148196 -439.031984 -439.024179 -439.023235 -439.064190  30.513 -1716.786813 -1727.886820 -1737.962732 -1593.862820
82327    gdb_82328                OC1C2NC2CC11CC1       2.56561    1.723760    1.280430   2.3908   77.59 -0.2382  0.0727  0.3109  1042.9166  0.173183 -403.119104 -403.111332 -403.110387 -403.151260  31.679 -1907.788630 -1920.687077 -1931.948354 -1771.718323
82328    gdb_82329                OC1C2NC2CC11CN1       2.58430    1.736970    1.284190   2.5929   73.89 -0.2346  0.0673  0.3019  1019.9799  0.162018 -419.161348 -419.153724 -419.152780 -419.193404  30.759 -1785.692949 -1797.795087 -1808.463995 -1655.937265
82329    gdb_82330                OC1C2NC2CC11CO1       2.63816    1.720020    1.267630   3.3770   70.17 -0.2395  0.0605  0.3000  1010.0091  0.149122 -439.043508 -439.035969 -439.035025 -439.075566  30.101 -1724.018227 -1735.285151 -1745.361063 -1601.001362
82330    gdb_82331                OC1C2OC2CC11CC1       2.57150    1.744200    1.287780   1.8613   73.75 -0.2524  0.0750  0.3274  1022.6019  0.160241 -423.002185 -422.994453 -422.993509 -423.034407  31.012 -1846.691844 -1858.726839 -1869.395747 -1717.400517
82331    gdb_82332                OC1C2OC2CC11CN1       2.59233    1.754860    1.289640   1.1278   70.11 -0.2427  0.0657  0.3083  1000.6209  0.149122 -439.043983 -439.036424 -439.035480 -439.076036  30.062 -1724.316293 -1735.570667 -1745.646579 -1601.296291
82332    gdb_82333                OC1C2OC2CC11CO1       2.64916    1.736020    1.272370   1.9512   66.43 -0.2504  0.0639  0.3143   990.8207  0.136116 -458.925827 -458.918315 -458.917370 -458.957958  29.472 -1662.443278 -1672.838593 -1682.320881 -1546.209786
82333    gdb_82334               CC1C(CC2CN12)C#N       2.84642    1.397940    1.041550   3.6734   79.36 -0.2484  0.0316  0.2799  1156.8799  0.161149 -382.075997 -382.067861 -382.066917 -382.108566  31.461 -1868.810281 -1880.591762 -1891.260670 -1739.632533
82334    gdb_82335                 CC1C2CC2CC1C#C       2.19476    1.644610    1.305940   0.7497   86.75 -0.2556  0.0513  0.3069  1100.6599  0.183068 -349.926648 -349.918023 -349.917079 -349.959380  34.394 -2072.300782 -2085.553772 -2097.408672 -1930.470570
82335    gdb_82336                 CC1C2CC2CC1C#N       2.21045    1.669090    1.322350   4.0695   81.42 -0.2796  0.0340  0.3136  1071.0226  0.172956 -366.036233 -366.027994 -366.027049 -366.068773  32.227 -1992.462184 -2005.068213 -2016.329489 -1856.888865
82336    gdb_82337                 CC1C2CC2NC1C#N       2.27570    1.683870    1.332800   4.8647   77.69 -0.2316  0.0256  0.2572  1045.2896  0.161380 -382.068762 -382.060639 -382.059695 -382.101209  31.744 -1864.270253 -1876.059892 -1886.728800 -1735.015949
82337    gdb_82338                 CC1C2CC2OC1C#C       2.29192    1.684060    1.326380   1.5444   79.36 -0.2346  0.0366  0.2712  1052.6303  0.158738 -385.840948 -385.832557 -385.831612 -385.873584  32.952 -1882.190028 -1893.812122 -1904.480402 -1753.414513
82338    gdb_82339                 CC1C2CC2OC1C#N       2.30274    1.710380    1.346030   4.1804   74.13 -0.2556  0.0172  0.2728  1023.0877  0.148374 -401.948270 -401.940206 -401.939262 -401.980772  30.945 -1800.931377 -1811.869487 -1821.945399 -1678.449151
82339    gdb_82340                 CC1C2CN2CC1C#N       2.27938    1.675370    1.317150   3.2157   78.10 -0.2444  0.0271  0.2716  1048.7683  0.161184 -382.071864 -382.063722 -382.062777 -382.104403  31.353 -1866.216786 -1877.994502 -1888.662783 -1737.020213
82340    gdb_82341                 CC1C2NC2CC1C#N       2.26526    1.696300    1.328570   5.4430   78.37 -0.2478  0.0437  0.2915  1047.1257  0.161438 -382.078130 -382.070001 -382.069056 -382.110693  31.438 -1870.148757 -1881.934632 -1892.602912 -1740.967245
82341    gdb_82342                 CC1C2OC2CC1C#C       2.94253    1.384650    1.103480   1.7687   80.05 -0.2556  0.0474  0.3029  1133.2121  0.158886 -385.849536 -385.841049 -385.840105 -385.882869  32.813 -1887.579075 -1899.140928 -1909.809836 -1759.240934
82342    gdb_82343                 CC1C2OC2CC1C#N       2.27646    1.733420    1.347350   5.3743   74.56 -0.2725  0.0380  0.3105  1022.4967  0.148681 -401.962309 -401.954272 -401.953328 -401.994856  30.619 -1809.740976 -1820.696028 -1830.771940 -1687.286987
82343    gdb_82344                 CN1C2CC2CC1C#N       2.23154    1.643710    1.276080   4.6697   78.71 -0.2207  0.0301  0.2508  1076.7960  0.160657 -382.061894 -382.053645 -382.052701 -382.094734  31.637 -1859.960521 -1871.671094 -1882.340002 -1730.952829
82344    gdb_82345                 NC1C2CC2NC1C#N       2.32049    1.688620    1.346160   4.1261   74.05 -0.2248  0.0218  0.2466  1017.4775  0.150503 -398.113521 -398.105482 -398.104537 -398.145933  31.369 -1743.752757 -1754.705927 -1764.781211 -1620.853864
82345    gdb_82346                 NC1C2CN2CC1C#N       2.31886    1.682200    1.333590   2.5340   74.59 -0.2441  0.0228  0.2670  1020.3070  0.150462 -398.116035 -398.108057 -398.107113 -398.148414  30.876 -1745.330315 -1756.321762 -1766.397674 -1622.410714
82346    gdb_82347                 NC1C2NC2CC1C#N       2.32359    1.698410    1.341170   4.7331   74.69 -0.2394  0.0394  0.2788  1018.5373  0.150723 -398.123803 -398.115799 -398.114854 -398.156347  30.934 -1750.204805 -1761.179937 -1771.255222 -1627.388743
82347    gdb_82348                 OC1C2CC2CC1C#C       3.27378    1.333130    1.107730   1.2609   80.63 -0.2559  0.0402  0.2961  1129.1046  0.159754 -385.851428 -385.843196 -385.842251 -385.884004  32.814 -1888.766322 -1900.488190 -1911.156471 -1759.953157
82348    gdb_82349                 OC1C2CC2CC1C#N       3.26551    1.345240    1.113530   3.6384   75.22 -0.2779  0.0230  0.3010  1101.7108  0.149483 -401.959187 -401.951286 -401.950341 -401.991648  30.780 -1807.781893 -1818.822286 -1828.897571 -1685.273938
82349    gdb_82350                 OC1C2CC2NC1C#N       2.43289    1.666780    1.332430   5.0872   70.91 -0.2340  0.0202  0.2542  1001.8975  0.137512 -417.990824 -417.982833 -417.981889 -418.023445  30.641 -1679.030224 -1689.124961 -1698.607877 -1563.000045
82350    gdb_82351                 OC1C2CC2OC1C#C       2.37975    1.696220    1.360860   0.9691   72.17 -0.2422  0.0254  0.2676   998.9064  0.135344 -421.766519 -421.758448 -421.757504 -421.798884  31.583 -1699.151927 -1709.197092 -1718.680008 -1583.321296
82351    gdb_82352                 OC1C2CC2OC1C#N       2.47244    1.688980    1.344880   4.1822   67.46 -0.2613  0.0082  0.2695   980.1050  0.124612 -437.869764 -437.861876 -437.860932 -437.902466  29.732 -1615.334923 -1624.605741 -1633.495661 -1506.093136
82352    gdb_82353                 OC1C2CN2CC1C#C       3.35853    1.348580    1.127320   1.5400   77.27 -0.2322  0.0320  0.2641  1097.6019  0.148101 -401.886826 -401.878746 -401.877802 -401.919276  31.827 -1762.374714 -1773.302783 -1783.378695 -1639.859857
82353    gdb_82354                 OC1C2CN2CC1C#N       3.34812    1.361120    1.133290   2.3880   71.96 -0.2482  0.0139  0.2621  1070.4977  0.137770 -417.993528 -417.985767 -417.984823 -418.025874  29.830 -1680.727008 -1690.966073 -1700.448989 -1564.524264
82354    gdb_82355                 OC1C2NC2CC1C#C       3.19188    1.355090    1.109510   3.4235   76.96 -0.2429  0.0529  0.2959  1110.4638  0.148583 -401.893347 -401.885313 -401.884369 -401.926021  31.748 -1766.466700 -1777.423635 -1787.499547 -1644.092405
82355    gdb_82356                 OC1C2NC2CC1C#N       3.17949    1.373440    1.120850   6.7103   71.61 -0.2655  0.0334  0.2989  1079.4422  0.138404 -418.002151 -417.994495 -417.993550 -418.034702  29.578 -1686.138018 -1696.442971 -1705.925260 -1570.063914
82356    gdb_82357                 OC1C2OC2CC1C#C       2.34336    1.722430    1.372000   2.1176   72.43 -0.2454  0.0447  0.2901   995.8714  0.135511 -421.779096 -421.771037 -421.770093 -421.811515  31.330 -1707.044108 -1717.096802 -1726.579718 -1591.247362
82357    gdb_82358                 OC1C2OC2CC1C#N       2.34408    1.744170    1.366780   5.8740   67.69 -0.2760  0.0286  0.3046   976.9695  0.124809 -437.881929 -437.874034 -437.873089 -437.914475  29.519 -1622.968570 -1632.234995 -1641.124288 -1513.628892
82358    gdb_82359               CC1C(CC2CN12)C=O       2.81636    1.331820    1.017030   2.0713   79.55 -0.2382 -0.0253  0.2129  1195.5766  0.171219 -403.146192 -403.137668 -403.136724 -403.179677  32.374 -1924.786594 -1937.213154 -1948.475058 -1789.550246
82359    gdb_82360                 CC1C2CC2CC1C=O       2.46453    1.493320    1.192510   2.7218   81.44 -0.2468 -0.0258  0.2210  1128.6584  0.182923 -387.102209 -387.093599 -387.092655 -387.135681  33.237 -2045.791037 -2059.052812 -2070.907712 -1904.169158
82360    gdb_82361                 CC1C2CC2CN1C=O       2.58389    1.493480    1.078640   4.1927   79.82 -0.2358  0.0288  0.2646  1155.2050  0.172537 -403.177377 -403.169027 -403.168083 -403.210551  31.977 -1944.355462 -1956.891209 -1968.153113 -1808.923959
82361    gdb_82362                 CC1C2CC2OC1C=O       2.14197    1.807680    1.369470   3.2678   74.25 -0.2338 -0.0273  0.2065  1029.9400  0.158820 -423.018163 -423.009905 -423.008960 -423.050990  31.629 -1856.718182 -1868.423108 -1879.091388 -1727.806498
82362    gdb_82363                 CC1C2CN2CC1C=O       2.55385    1.492500    1.189450   1.1772   77.82 -0.2373 -0.0338  0.2035  1106.0778  0.171234 -403.137681 -403.129176 -403.128231 -403.171319  32.294 -1919.445865 -1931.884348 -1943.145624 -1784.305526
82363    gdb_82364                 CC1C2NC2CN1C=O       2.72235    1.471330    1.070790   5.0963   76.57 -0.2344  0.0304  0.2647  1138.5638  0.160990 -419.218338 -419.210078 -419.209134 -419.251580  31.193 -1821.454687 -1833.157729 -1843.826637 -1692.443229
82364    gdb_82365                 CC1C2OC2CC1C=O       2.49042    1.551380    1.219850   3.5542   74.34 -0.2438 -0.0192  0.2246  1077.9294  0.158882 -423.032555 -423.024111 -423.023167 -423.066277  31.620 -1865.749292 -1877.337501 -1888.006409 -1737.399229
82365    gdb_82366                 CC1C2OC2CN1C=O       2.76389    1.476040    1.075010   3.9362   72.62 -0.2438  0.0245  0.2683  1117.3917  0.148084 -439.101749 -439.093557 -439.092613 -439.134973  30.461 -1760.564978 -1771.422139 -1781.498051 -1638.279789
82366    gdb_82367                 OC1C2CC2CC1C=O       2.15017    1.751860    1.341930   2.1228   73.59 -0.2494 -0.0229  0.2264  1033.1596  0.159879 -423.030740 -423.022428 -423.021484 -423.064125  31.728 -1864.610363 -1876.281403 -1886.950311 -1736.048829
82367    gdb_82368                 OC1C2CC2OC1C=O       2.47649    1.669870    1.359450   2.1958   66.83 -0.2449 -0.0488  0.1962   987.0211  0.135350 -458.945507 -458.937602 -458.936658 -458.978296  30.189 -1674.792656 -1684.941359 -1694.424275 -1558.972064
82368    gdb_82369                 OC1C2CN2CC1C=O       2.69017    1.444920    1.142870   3.2147   71.48 -0.2382 -0.0193  0.2190  1090.5623  0.147658 -439.060377 -439.051963 -439.051019 -439.094080  31.174 -1734.603676 -1745.321530 -1755.397442 -1612.619064
82369    gdb_82370                 OC1C2NC2CC1C=O       2.70710    1.490680    1.195890   4.3964   70.70 -0.2432 -0.0112  0.2320  1064.0414  0.148780 -439.074188 -439.066236 -439.065292 -439.107679  30.314 -1743.270203 -1754.277966 -1764.353878 -1621.152559
82370    gdb_82371                 OC1C2OC2CC1C=O       2.57491    1.581550    1.244400   3.6358   66.95 -0.2504 -0.0200  0.2304  1026.0590  0.135915 -458.956537 -458.948606 -458.947662 -458.990318  29.681 -1681.714080 -1691.846468 -1701.329384 -1566.515978
82371    gdb_82372                CC1C2CC2CC2CC12       2.39057    1.760720    1.276180   0.3200   87.05 -0.2591  0.0752  0.3343  1096.0146  0.208775 -351.138672 -351.130707 -351.129763 -351.170655  33.400 -2205.005130 -2220.449382 -2233.490274 -2049.333952
82372    gdb_82373                CC1C2CC2CC2OC12       2.32837    1.902260    1.315010   1.8157   81.04 -0.2555  0.0819  0.3374  1049.2217  0.184672 -387.080141 -387.072318 -387.071374 -387.112029  31.764 -2031.943168 -2045.698793 -2057.553693 -1889.327315
82373    gdb_82374                CC1C2CC2OC2CC12       2.23419    1.955630    1.293740   1.3540   80.65 -0.2177  0.0732  0.2909  1053.6016  0.184110 -387.058219 -387.050238 -387.049293 -387.090466  32.325 -2018.186916 -2031.843394 -2043.697667 -1875.796338
82374    gdb_82375                CC1C2NC2CC2CN12       2.32946    1.957720    1.340110   2.2952   81.67 -0.2102  0.0689  0.2791  1033.8916  0.185617 -383.229056 -383.221304 -383.220360 -383.260791  31.682 -1964.513561 -1978.313111 -1990.168011 -1821.441509
82375    gdb_82376                CC1C2NC2CN2CC12       2.31886    1.932290    1.326970   2.3296   81.65 -0.2108  0.0682  0.2790  1040.6207  0.185613 -383.227145 -383.219350 -383.218406 -383.258976  31.686 -1963.314391 -1977.086959 -1988.941859 -1820.302580
82376    gdb_82377                CC1C2OC2CC2CN12       2.38058    1.970030    1.355260   1.4724   77.86 -0.2192  0.0912  0.3105  1010.9786  0.172707 -403.114568 -403.106884 -403.105939 -403.146315  30.954 -1904.942249 -1917.895917 -1929.157194 -1768.615291
82377    gdb_82378                CC1C2OC2CC2OC12       2.37547    1.984030    1.335030   3.1573   74.13 -0.2448  0.0826  0.3274  1003.0854  0.160384 -423.005230 -422.997599 -422.996655 -423.037091  30.178 -1848.602608 -1860.700982 -1871.369890 -1719.084751
82378    gdb_82379                CC1C2OC2CN2CC12       2.37088    1.943680    1.342090   1.5135   77.84 -0.2199  0.0849  0.3048  1017.6565  0.172751 -403.112673 -403.104960 -403.104016 -403.144494  30.932 -1903.753119 -1916.688590 -1927.950494 -1767.472597
82379    gdb_82380                CN1C2CC2OC2CC12       2.23971    2.107000    1.242090   1.6338   79.51 -0.1981  0.0922  0.2902  1045.0181  0.171630 -403.096571 -403.088741 -403.087797 -403.128538  31.445 -1893.648970 -1906.511021 -1917.772926 -1757.460064
82380    gdb_82381                OC1C2CC2CC2CC12       2.61097    1.756260    1.342200   1.3826   80.52 -0.2520  0.0724  0.3244  1029.5709  0.185427 -387.068733 -387.061137 -387.060192 -387.100292  31.950 -2024.784545 -2038.682615 -2050.536887 -1881.962242
82381    gdb_82382                OC1C2CC2CC2NC12       2.69014    1.781290    1.376520   3.0502   76.76 -0.2445  0.0616  0.3061   994.4861  0.174459 -403.115820 -403.108620 -403.107676 -403.147014  30.502 -1905.727890 -1918.985273 -1930.247177 -1769.053920
82382    gdb_82383                OC1C2CC2CC2OC12       2.69694    1.798490    1.384800   2.3682   72.73 -0.2559  0.0677  0.3236   974.6117  0.161558 -422.997045 -422.989850 -422.988905 -423.028310  29.982 -1843.466447 -1855.838415 -1866.506695 -1713.574594
82383    gdb_82384                OC1C2CC2CN2CC12       2.22848    1.995050    1.314600   0.4414   77.62 -0.2195  0.0690  0.2885  1020.3265  0.173273 -403.101183 -403.093351 -403.092407 -403.133260  31.485 -1896.543041 -1909.403838 -1920.665742 -1760.423161
82384    gdb_82385                OC1C2CC2OC2CC12       2.28332    1.961920    1.312690   0.4466   73.29 -0.2265  0.0664  0.2928  1003.3704  0.160649 -422.983771 -422.975989 -422.975045 -423.015815  31.171 -1835.136893 -1847.140512 -1857.809420 -1705.733869
82385    gdb_82386                OC1C2NC2CC2NC12       2.29544    2.028270    1.336160   2.6215   73.85 -0.2308  0.0619  0.2927   991.5179  0.163062 -419.161580 -419.154182 -419.153238 -419.193180  30.086 -1785.838531 -1798.082486 -1808.751394 -1655.796703
82386    gdb_82387                OC1C2NC2CC2OC12       2.35549    2.030360    1.352230   3.3915   70.19 -0.2404  0.0639  0.3043   968.9559  0.150136 -439.046307 -439.038978 -439.038034 -439.077907  29.372 -1725.774624 -1737.173325 -1747.249237 -1602.470361
82387    gdb_82388                OC1C2NC2CN2CC12       2.74801    1.824840    1.412300   2.6652   73.65 -0.2172  0.0592  0.2763   960.9642  0.162708 -419.150016 -419.142987 -419.142042 -419.181048  29.500 -1778.582017 -1791.057523 -1801.725804 -1648.183764
82388    gdb_82389                OC1C2OC2CC2OC12       2.41159    2.033650    1.365660   3.3847   66.52 -0.2501  0.0722  0.3223   947.8414  0.137150 -458.929929 -458.922655 -458.921711 -458.961538  28.710 -1665.017320 -1675.561982 -1685.044898 -1548.456269
82389    gdb_82390                OC1C2OC2CN2CC12       2.75559    1.842470    1.420730   1.2251   69.70 -0.2262  0.0590  0.2853   941.4430  0.149786 -439.030434 -439.023415 -439.022471 -439.061520  28.971 -1715.814174 -1727.407403 -1737.483315 -1592.187371
82390    gdb_82391                 CC1=CCC2CC2C1O       2.38851    1.670170    1.115320   1.5333   83.93 -0.2349  0.0243  0.2592  1146.9552  0.183690 -387.098446 -387.089846 -387.088902 -387.131286  34.030 -2043.429720 -2056.697771 -2068.552671 -1901.411256
82391    gdb_82392                 CC1=CCC2NC2C1O       2.43567    1.703970    1.126200   2.3382   80.57 -0.2335  0.0279  0.2614  1120.4789  0.172803 -403.142990 -403.134689 -403.133745 -403.175639  32.765 -1922.777310 -1935.343805 -1946.605709 -1787.016365
82392    gdb_82393                 CC1=CCC2OC2C1O       2.46261    1.715690    1.132940   2.1330   76.83 -0.2429  0.0190  0.2619  1099.8559  0.159745 -423.026230 -423.017938 -423.016993 -423.058959  32.192 -1861.780297 -1873.463888 -1884.132168 -1732.807118
82393    gdb_82394                 CC1=CCN2CC2C1O       2.46732    1.678390    1.134580   1.4028   80.58 -0.2258  0.0157  0.2415  1115.4059  0.171833 -403.130478 -403.122011 -403.121066 -403.163244  33.149 -1914.925917 -1927.388246 -1938.649522 -1779.238391
82394    gdb_82395                 CC1C2CC2CC=C1C       2.32847    1.650440    1.094040   0.2862   91.31 -0.2248  0.0335  0.2583  1201.3736  0.207255 -351.170184 -351.161418 -351.160474 -351.203119  35.164 -2224.779194 -2239.720811 -2252.761703 -2069.705405
82395    gdb_82396                 CC1C2OC2CC=C1C       2.39146    1.687170    1.106490   1.7294   84.28 -0.2322  0.0293  0.2615  1156.2458  0.182966 -387.099003 -387.090367 -387.089423 -387.132036  33.649 -2043.779243 -2057.024703 -2068.879603 -1901.881888
82396    gdb_82397                 NC1=NCC2OC2C1O       2.52059    1.800160    1.179980   2.9444   70.16 -0.2224  0.0254  0.2477  1028.5534  0.137229 -455.135582 -455.127577 -455.126633 -455.167980  31.061 -1633.191319 -1643.276644 -1652.759560 -1516.765182
82397    gdb_82398                 CC1C2CC2CCC1=O       2.20017    1.790190    1.180020   2.8663   81.29 -0.2350 -0.0108  0.2242  1116.4454  0.183921 -387.117603 -387.109105 -387.108160 -387.150818  32.999 -2055.450910 -2068.782966 -2080.637239 -1913.667762
82398    gdb_82399                 CC1C2CC2CNC1=O       2.53734    1.615620    1.195920   3.6856   77.77 -0.2284  0.0331  0.2616  1089.8836  0.173565 -403.181002 -403.172769 -403.171825 -403.213837  32.233 -1946.630182 -1959.239348 -1970.501252 -1810.985954
82399    gdb_82400                 CC1C2CC2COC1=N       2.37459    1.782730    1.216040   3.1113   79.65 -0.2520  0.0315  0.2835  1078.4991  0.172835 -403.159519 -403.151389 -403.150445 -403.192083  31.986 -1933.149406 -1945.823205 -1957.085109 -1797.335123
82400    gdb_82401                 CC1C2CC2COC1=O       2.40019    1.786270    1.215520   4.2435   74.65 -0.2608  0.0151  0.2759  1060.3195  0.160459 -423.061936 -423.053876 -423.052932 -423.094541  31.167 -1884.186134 -1896.015306 -1906.684214 -1755.135143
82401    gdb_82402                 CC1C2CC2NCC1=O       2.29897    1.778350    1.143020   3.2192   78.52 -0.2180 -0.0087  0.2092  1105.3977  0.172067 -403.151480 -403.143031 -403.142087 -403.184900  32.744 -1928.104861 -1940.578485 -1951.840389 -1792.827726
82402    gdb_82403                 CC1C2CC2OCC1=O       2.31575    1.804140    1.157760   2.9155   74.84 -0.2334 -0.0216  0.2119  1080.9433  0.159461 -423.029671 -423.021411 -423.020467 -423.062883  31.631 -1863.939556 -1875.643226 -1886.312134 -1735.269463
82403    gdb_82404                 CC1C2CN2CCC1=O       2.26475    1.807280    1.199160   1.4780   78.20 -0.2307 -0.0181  0.2125  1085.1723  0.171944 -403.149946 -403.141532 -403.140588 -403.183251  32.163 -1927.142262 -1939.637849 -1950.899753 -1791.792964
82404    gdb_82405                 CC1C2NC2CCC1=O       2.25042    1.808860    1.182320   4.0437   78.31 -0.2338 -0.0068  0.2270  1094.7954  0.172619 -403.162403 -403.154081 -403.153136 -403.195441  32.113 -1934.959142 -1947.512460 -1958.773736 -1799.442298
82405    gdb_82406                 CC1C2NC2CNC1=O       2.40379    1.791660    1.173150   4.6998   75.62 -0.2358  0.0385  0.2742  1073.0527  0.161942 -419.231721 -419.223556 -419.222612 -419.264597  31.411 -1829.852640 -1841.615296 -1852.284204 -1700.611513
82406    gdb_82407                 CC1C2NC2COC1=N       2.57251    1.662740    1.240590   3.4520   75.86 -0.2500  0.0283  0.2782  1052.9654  0.161760 -419.195573 -419.187557 -419.186613 -419.228129  31.135 -1807.169444 -1819.025599 -1829.694507 -1677.727515
82407    gdb_82408                 CC1C2NC2COC1=O       2.58084    1.672660    1.228380   4.6048   70.73 -0.2531  0.0133  0.2665  1037.2979  0.149446 -439.096926 -439.088984 -439.088039 -439.129622  30.267 -1757.538502 -1768.552540 -1778.627825 -1634.921989
82408    gdb_82409                 CC1C2OC2CCC1=O       2.28605    1.822650    1.194980   3.5728   74.58 -0.2423 -0.0144  0.2279  1071.9826  0.159778 -423.046672 -423.038425 -423.037481 -423.079684  31.377 -1874.607836 -1886.319664 -1896.988572 -1745.812242
82409    gdb_82410                 CC1C2OC2CNC1=O       2.43088    1.807810    1.175250   3.9287   71.89 -0.2440  0.0305  0.2745  1054.0859  0.149064 -439.115297 -439.107187 -439.106243 -439.148272  30.667 -1769.066470 -1779.975087 -1790.050999 -1646.625032
82410    gdb_82411                 CC1C2OC2COC1=N       2.57571    1.690690    1.238360   2.1037   72.02 -0.2576  0.0203  0.2778  1033.9550  0.148740 -439.078206 -439.070178 -439.069234 -439.111077  30.465 -1745.791534 -1756.751606 -1766.827518 -1623.284834
82411    gdb_82412                 CC1C2OC2COC1=O       2.45284    1.842600    1.213090   4.6381   67.97 -0.2676  0.0119  0.2795  1022.8526  0.136174 -458.985824 -458.977912 -458.976968 -459.018586  29.592 -1700.091936 -1710.236246 -1719.719162 -1584.254402
82412    gdb_82413                 CC1N2CC2CCC1=O       2.21776    1.873300    1.205020   2.1730   78.12 -0.2178 -0.0191  0.1987  1080.3321  0.171901 -403.149791 -403.141376 -403.140431 -403.183084  32.258 -1927.044998 -1939.539958 -1950.801234 -1791.688170
82413    gdb_82414                 CC1N2CC2CNC1=O       2.58117    1.680040    1.223740   4.0294   74.99 -0.2267  0.0261  0.2528  1053.3206  0.161550 -419.214422 -419.206357 -419.205413 -419.247018  31.430 -1818.997361 -1830.822768 -1841.491676 -1689.580533
82414    gdb_82415                 CC1N2CC2COC1=N       2.38875    1.871640    1.255300   2.6770   76.59 -0.2366  0.0226  0.2593  1037.8106  0.160905 -419.194646 -419.186666 -419.185722 -419.227026  31.172 -1806.587743 -1818.466489 -1829.135397 -1677.035373
82415    gdb_82416                 CC1N2CC2COC1=O       2.41318    1.877350    1.253830   3.3310   71.49 -0.2365  0.0055  0.2420  1019.7280  0.148544 -439.096374 -439.088469 -439.087525 -439.128792  30.354 -1757.192117 -1768.229373 -1778.305285 -1634.401156
82416    gdb_82417                 CN1C2CC2CCC1=O       2.46300    1.705870    1.142200   3.6236   79.76 -0.2217  0.0318  0.2536  1109.6149  0.173078 -403.182162 -403.173856 -403.172912 -403.215026  31.991 -1947.358092 -1959.921450 -1971.183354 -1811.732062
82417    gdb_82418                 CN1C2CC2CNC1=O       2.52817    1.767910    1.176170   3.7456   76.33 -0.2196  0.0594  0.2790  1069.6374  0.161986 -419.241647 -419.233395 -419.232451 -419.274541  31.353 -1836.081294 -1847.789357 -1858.458265 -1706.851463
82418    gdb_82419                 CN1C2CC2COC1=O       2.56224    1.797260    1.210110   4.7837   72.44 -0.2318  0.0473  0.2790  1038.6968  0.149196 -439.114559 -439.106486 -439.105542 -439.147391  30.266 -1768.603369 -1779.535203 -1789.611115 -1646.072196
82419    gdb_82420                 CN1C2CC2NCC1=O       2.50525    1.732760    1.162000   3.4221   75.89 -0.2065  0.0293  0.2359  1077.7192  0.161677 -419.215533 -419.207322 -419.206378 -419.248328  31.475 -1819.694524 -1831.428315 -1842.097223 -1690.402569
82420    gdb_82421                 CN1C2CC2OCC1=O       2.52647    1.759580    1.166670   3.5104   72.58 -0.2284  0.0229  0.2512  1057.5817  0.148571 -439.091973 -439.083814 -439.082870 -439.124799  30.732 -1754.430450 -1765.308319 -1775.384231 -1631.895513
82421    gdb_82422                 NC1C2NC2COC1=N       2.41333    1.847260    1.221530   3.7527   72.77 -0.2392  0.0322  0.2714  1030.3971  0.150777 -435.246362 -435.238418 -435.237474 -435.278922  30.624 -1690.435827 -1701.447983 -1711.523895 -1567.373782
82422    gdb_82423                 NC1C2NC2COC1=O       2.43310    1.858360    1.224070   4.7440   67.89 -0.2456  0.0160  0.2616  1010.8019  0.138588 -455.148381 -455.140608 -455.139664 -455.180788  29.687 -1641.222807 -1651.453713 -1660.936629 -1524.802317
82423    gdb_82424                 NC1C2OC2COC1=O       2.46415    1.867910    1.227650   3.8612   64.22 -0.2536  0.0075  0.2611   992.9095  0.125604 -475.030393 -475.022654 -475.021710 -475.062881  29.012 -1579.455213 -1588.818903 -1597.708823 -1469.823116
82424    gdb_82425                 OC1C2CC2CCC1=O       2.27312    1.825010    1.216660   3.1484   74.20 -0.2558 -0.0261  0.2297  1054.7422  0.160797 -423.045457 -423.037484 -423.036540 -423.078133  31.209 -1873.845413 -1885.729178 -1896.398086 -1744.838975
82425    gdb_82426                 OC1C2CC2CNC1=O       2.70877    1.623180    1.251170   2.7406   71.17 -0.2315  0.0171  0.2486  1027.5540  0.150250 -439.105863 -439.097994 -439.097050 -439.138354  30.759 -1763.146550 -1774.206396 -1784.282308 -1640.401397
82426    gdb_82427                 OC1C2CC2COC1=N       2.44999    1.809250    1.248380   3.3875   72.36 -0.2588  0.0196  0.2783  1020.4119  0.149610 -439.087499 -439.079852 -439.078908 -439.119498  30.323 -1751.622975 -1762.822128 -1772.898040 -1628.569088
82427    gdb_82428                 OC1C2CC2COC1=O       2.47103    1.817090    1.250850   3.9307   67.45 -0.2685  0.0019  0.2703  1001.7953  0.137375 -458.988048 -458.980516 -458.979572 -459.020016  29.419 -1701.487516 -1711.870280 -1721.353196 -1585.151740
82428    gdb_82429                 OC1C2CC2NCC1=O       2.44364    1.743220    1.225490   2.5261   70.41 -0.2202 -0.0307  0.1895  1031.2057  0.149088 -439.079580 -439.071782 -439.070838 -439.111795  30.853 -1746.653731 -1757.758131 -1767.834043 -1623.735386
82429    gdb_82430                 OC1C2CC2OCC1=O       2.36526    1.869300    1.214800   2.4969   67.95 -0.2500 -0.0367  0.2133  1012.0361  0.136222 -458.955532 -458.947769 -458.946825 -458.987996  29.901 -1681.083433 -1691.321243 -1700.804159 -1565.058902
82430    gdb_82431                 OC1C2CN2CCC1=O       2.34672    1.840320    1.242690   2.0086   71.14 -0.2358 -0.0336  0.2021  1022.0159  0.148754 -439.076275 -439.068382 -439.067438 -439.109007  30.429 -1744.579814 -1755.624600 -1765.700512 -1621.985891
82431    gdb_82432                 OC1C2NC2CCC1=O       2.35957    1.810080    1.229420   3.9731   71.13 -0.2519 -0.0203  0.2316  1032.8260  0.149418 -439.089484 -439.081628 -439.080683 -439.122077  30.414 -1752.868580 -1763.936584 -1774.011869 -1630.187433
82432    gdb_82433                 OC1C2NC2CNC1=O       2.50256    1.806150    1.227250   4.9416   68.14 -0.2512  0.0258  0.2770  1008.2058  0.138790 -455.159230 -455.151677 -455.150733 -455.191226  29.598 -1648.030652 -1658.399610 -1667.882526 -1531.352256
82433    gdb_82434                 OC1C2NC2COC1=N       2.48905    1.837350    1.254340   4.1209   69.25 -0.2515  0.0253  0.2768   999.0985  0.137995 -455.128507 -455.120944 -455.119999 -455.160515  29.567 -1628.751693 -1639.114376 -1648.596665 -1512.080827
82434    gdb_82435                 OC1C2NC2COC1=O       2.50955    1.849500    1.259600   5.0263   64.37 -0.2607  0.0079  0.2686   979.2232  0.125794 -475.029234 -475.021804 -475.020860 -475.061166  28.648 -1578.727930 -1588.285520 -1597.175440 -1468.746938
82435    gdb_82436                 OC1C2OC2CCC1=O       2.39782    1.821220    1.240030   4.0619   67.45 -0.2655 -0.0287  0.2368  1011.8649  0.136523 -458.972675 -458.964908 -458.963964 -459.005163  29.687 -1691.840820 -1702.076119 -1711.559035 -1575.831349
82436    gdb_82437                 OC1C2OC2CNC1=O       2.53587    1.819140    1.231050   4.7094   64.43 -0.2606  0.0171  0.2777   989.5267  0.125939 -475.041666 -475.034195 -475.033251 -475.073662  28.826 -1586.529122 -1596.060984 -1604.950904 -1476.588290
82437    gdb_82438                 OC1C2OC2COC1=N       2.52188    1.850560    1.258640   3.8602   65.48 -0.2643  0.0169  0.2812   980.4800  0.125083 -475.010630 -475.003127 -475.002183 -475.042685  28.836 -1567.053753 -1576.565534 -1585.455454 -1457.149944
82438    gdb_82439                 OC1C2OC2COC1=O       2.54248    1.861740    1.262510   4.4837   60.67 -0.2749 -0.0015  0.2734   961.3104  0.112901 -494.910779 -494.903413 -494.902469 -494.942743  27.915 -1516.667290 -1525.376488 -1533.673412 -1413.443942
82439    gdb_82440              CC12C3C(CC13O)C2O       2.65619    1.708520    1.221550   2.4519   75.12 -0.2338  0.0712  0.3051  1043.2424  0.158286 -422.971909 -422.963479 -422.962534 -423.004156  33.592 -1827.693381 -1839.290375 -1849.958655 -1698.417742
82440    gdb_82441            CC12CC3C(O)C1(C)N23       2.37668    1.762510    1.348050   1.3424   78.87 -0.2383  0.0668  0.3051  1048.6957  0.170023 -403.105014 -403.096106 -403.095162 -403.137999  34.185 -1898.947028 -1911.132625 -1922.394529 -1763.396926
82441    gdb_82442              CC12CC3C1C2(C)C3O       2.62897    1.673590    1.202110   1.7909   82.39 -0.2389  0.0806  0.3195  1097.7817  0.181743 -387.048267 -387.039460 -387.038516 -387.080897  34.869 -2011.941946 -2025.080102 -2036.935002 -1869.791705
82442    gdb_82443              CC12CC3C1C2(O)C3O       2.71661    1.700250    1.229640   1.4474   75.08 -0.2282  0.0635  0.2917  1045.2449  0.158372 -422.971651 -422.963273 -422.962328 -423.003849  33.470 -1827.531484 -1839.161108 -1849.829389 -1698.225097
82443    gdb_82444              CC12OC3C1C2(C)C3O       2.70688    1.705090    1.228000   0.5792   75.13 -0.2202  0.0721  0.2923  1053.0549  0.157323 -422.963607 -422.954917 -422.953973 -422.996238  33.619 -1822.483801 -1833.917643 -1844.586551 -1693.449126
82444    gdb_82445              CC12OC3C1C2(O)C3O       2.79884    1.726700    1.253180   1.7719   67.77 -0.2227  0.0595  0.2821  1002.4144  0.133925 -458.886960 -458.878676 -458.877732 -458.919197  32.242 -1638.053886 -1647.964763 -1657.447679 -1521.886910
82445    gdb_82446              CC1C2CC3(C)C2C13C       2.26070    1.702010    1.321050   0.3114   89.66 -0.2325  0.0901  0.3226  1125.6629  0.205036 -351.122707 -351.113509 -351.112565 -351.155767  36.265 -2194.986949 -2209.657482 -2222.698374 -2039.991598
82446    gdb_82447              CC1C2CC3(C)C2C13O       2.32535    1.710990    1.345670   1.1138   82.20 -0.2306  0.0703  0.3010  1076.6810  0.181556 -387.046290 -387.037437 -387.036492 -387.078969  35.036 -2010.701361 -2023.810651 -2035.664924 -1868.581867
82447    gdb_82448              CC1C2CC3(C)N2C13C       2.34608    1.716240    1.320590   1.6911   85.67 -0.2322  0.0854  0.3176  1104.1536  0.193510 -367.177582 -367.168425 -367.167481 -367.210780  35.417 -2080.817334 -2094.624414 -2107.072311 -1932.285954
82448    gdb_82449              CC1C2CC3(O)C2C13C       2.30621    1.729980    1.336330   1.1955   82.11 -0.2326  0.0740  0.3066  1073.3756  0.181650 -387.046118 -387.037311 -387.036366 -387.078742  34.966 -2010.593429 -2023.731585 -2035.585858 -1868.439423
82449    gdb_82450              CC1C2CC3(O)C2C13O       2.37467    1.762610    1.384510   2.2250   74.64 -0.2193  0.0617  0.2810  1015.9448  0.158381 -422.970204 -422.961858 -422.960914 -423.002340  33.533 -1826.623478 -1838.273183 -1848.942091 -1697.278186
82450    gdb_82451              CC1C2OC3(C)C2C13C       2.26219    1.772760    1.377780   1.7009   82.15 -0.2197  0.0875  0.3072  1072.1841  0.180667 -387.043033 -387.034008 -387.033064 -387.076025  34.960 -2008.657564 -2021.658923 -2033.513823 -1866.734481
82451    gdb_82452              CC1C2OC3(C)C2C13O       2.32539    1.777840    1.400050   0.8136   74.63 -0.2141  0.0645  0.2786  1024.8110  0.157195 -422.964952 -422.956281 -422.955337 -422.997554  33.719 -1823.327801 -1834.773565 -1845.442473 -1694.274928
82452    gdb_82453              CC1N2CC3(C)C2C13C       2.30843    1.727010    1.333680   1.8846   85.90 -0.2127  0.0813  0.2941  1100.2533  0.193393 -367.151494 -367.142416 -367.141472 -367.184492  35.448 -2064.446879 -2078.303533 -2090.751429 -1915.789997
82453    gdb_82454              CC1N2CC3(C)C2C13O       2.38533    1.728590    1.355880   2.2848   78.69 -0.2129  0.0636  0.2765  1052.3616  0.169882 -403.074344 -403.065620 -403.064675 -403.106964  34.202 -1879.701327 -1892.002386 -1903.263662 -1743.922185
82454    gdb_82455              CC1N2CC3(O)C2C13C       2.35228    1.757890    1.352670   2.3715   78.55 -0.2132  0.0654  0.2787  1047.0095  0.169983 -403.074189 -403.065513 -403.064568 -403.106733  34.144 -1879.604063 -1891.935242 -1903.196519 -1743.777230
82455    gdb_82456              CC1N2CC3(O)C2C13O       2.43150    1.775740    1.388110   2.2620   71.47 -0.2166  0.0487  0.2653   993.9213  0.146627 -438.995691 -438.987458 -438.986513 -439.027812  32.653 -1694.012629 -1704.844062 -1714.919346 -1571.035297
82456    gdb_82457              CN1C2CC3(C)C2C13C       2.32048    1.774970    1.365230   0.8357   86.48 -0.1985  0.0883  0.2868  1082.0781  0.193177 -367.155383 -367.146353 -367.145409 -367.188257  35.443 -2066.887262 -2080.774036 -2093.221932 -1918.152568
82457    gdb_82458              OC1C2CC3(O)C2C13O       2.42281    1.785420    1.396550   3.5102   67.17 -0.2287  0.0542  0.2829   966.2141  0.135020 -458.898587 -458.890544 -458.889600 -458.930449  32.224 -1645.349933 -1655.412040 -1664.894956 -1528.947641
82458    gdb_82459              CC12CC3C(O)C1CN23       2.75141    1.690860    1.526100   1.0555   77.79 -0.2208  0.0687  0.2895   980.8995  0.172576 -403.096257 -403.088674 -403.087729 -403.127644  31.371 -1893.451932 -1906.468978 -1917.730255 -1756.899071
82459    gdb_82460                CC12CC3C1CC2C3O       3.07593    1.567880    1.363820   1.7394   81.40 -0.2485  0.0745  0.3230  1034.5806  0.184115 -387.060643 -387.052872 -387.051928 -387.092214  32.260 -2019.707998 -2033.496253 -2045.351153 -1876.893224
82460    gdb_82461                CC12CC3C1OC2C3O       3.20722    1.619380    1.392680   2.3973   73.82 -0.2409  0.0691  0.3099   986.8822  0.160720 -422.988986 -422.981761 -422.980817 -423.020100  30.131 -1838.409352 -1850.762494 -1861.431402 -1708.422745
82461    gdb_82462                CC12NC3C1NC2C3O       3.23577    1.615780    1.400520   3.6302   74.04 -0.2241  0.0709  0.2950   980.8972  0.162082 -419.141804 -419.134656 -419.133712 -419.172851  30.039 -1773.428913 -1785.829746 -1796.498654 -1643.040073
82462    gdb_82463                CC12NC3C1OC2C3O       3.28895    1.629650    1.408680   2.7108   70.18 -0.2289  0.0558  0.2847   962.9533  0.149214 -439.025379 -439.018263 -439.017319 -439.056440  29.491 -1712.642116 -1724.174476 -1734.250388 -1588.999625
82463    gdb_82464                CC12OC3C1CC2C3O       3.21030    1.604870    1.401900   0.4855   73.98 -0.2326  0.0680  0.3005   986.0436  0.160070 -422.986252 -422.978737 -422.977793 -423.017633  30.820 -1836.693743 -1848.864907 -1859.533815 -1706.874681
82464    gdb_82465                CC12OC3C1NC2C3O       3.29432    1.619330    1.412600   3.1211   70.12 -0.2276  0.0634  0.2910   962.4606  0.149272 -439.027813 -439.020724 -439.019780 -439.058874  29.390 -1714.169473 -1725.718776 -1735.794688 -1590.526982
82465    gdb_82466                CC12OC3C1OC2C3O       3.35043    1.631470    1.420420   1.8417   66.37 -0.2357  0.0500  0.2857   944.9333  0.136361 -458.910550 -458.903491 -458.902547 -458.941629  28.832 -1652.856823 -1663.536399 -1673.019315 -1535.963192
82466    gdb_82467              CC1C2CC3(C)C2CC13       2.59795    1.624820    1.466970   0.1099   88.93 -0.2589  0.0954  0.3543  1068.3718  0.207749 -351.134088 -351.126103 -351.125159 -351.165855  33.351 -2202.128629 -2217.560330 -2230.601222 -2046.321909
82467    gdb_82468              CC1C2CC3(C)C2OC13       2.64851    1.645980    1.482790   1.6033   81.17 -0.2341  0.0805  0.3147  1030.1311  0.183678 -387.056806 -387.049010 -387.048065 -387.088510  31.981 -2017.300245 -2031.072813 -2042.927086 -1874.568931
82468    gdb_82469              CC1C2CC3(O)C2CC13       2.63028    1.653350    1.494990   1.2641   81.48 -0.2399  0.0798  0.3197  1016.0413  0.184372 -387.060210 -387.052587 -387.051643 -387.091627  32.061 -2019.436286 -2033.317413 -2045.172313 -1876.524876
82469    gdb_82470              CC1C2CC3(O)C2OC13       2.64536    1.685440    1.511400   2.4419   73.77 -0.2314  0.0710  0.3024   978.5628  0.160077 -422.980076 -422.972587 -422.971643 -423.011512  30.787 -1832.818247 -1845.005727 -1855.674635 -1703.033698
82470    gdb_82471                CC1C2CC3N1CC23O       3.15664    1.606600    1.394680   0.9065   78.02 -0.2225  0.0698  0.2923  1004.7749  0.172689 -403.089256 -403.081758 -403.080814 -403.120566  31.299 -1889.058741 -1902.129126 -1913.391030 -1752.457562
82471    gdb_82472              CC1C2NC3(C)C2OC13       2.66004    1.704080    1.498890   1.2451   77.80 -0.2252  0.0722  0.2974  1002.0036  0.172103 -403.096849 -403.089156 -403.088212 -403.128474  31.356 -1893.823417 -1906.771438 -1918.033342 -1757.419903
82472    gdb_82473              CC1C2OC3(C)C2CC13       2.61559    1.728870    1.503890   1.4505   81.39 -0.2346  0.0927  0.3273  1015.5985  0.183525 -387.063838 -387.056044 -387.055100 -387.095489  32.033 -2021.712889 -2035.486711 -2047.341611 -1878.948316
82473    gdb_82474              CC1C2OC3(C)C2NC13       2.64476    1.742490    1.514250   1.2509   77.84 -0.2281  0.0779  0.3059   993.9801  0.172233 -403.105624 -403.097958 -403.097014 -403.137219  31.238 -1899.329808 -1912.294772 -1923.556676 -1762.907469
82474    gdb_82475              CC1C2OC3(C)C2OC13       2.64781    1.757220    1.517530   0.2983   73.92 -0.2385  0.0705  0.3091   978.2920  0.159291 -422.984265 -422.976652 -422.975708 -423.015870  30.670 -1835.446882 -1847.556551 -1858.225459 -1705.768382
82475    gdb_82476              OC1C2CC3(O)C2CC13       2.66033    1.705780    1.533850   2.4229   74.27 -0.2401  0.0758  0.3159   957.6443  0.160797 -422.986970 -422.979639 -422.978695 -423.018076  30.835 -1837.144294 -1849.430920 -1860.099828 -1707.152667
82476    gdb_82477              OC1C2CC3(O)C2OC13       2.68999    1.739150    1.540190   1.2220   66.53 -0.2341  0.0636  0.2977   921.5983  0.136750 -458.905454 -458.898331 -458.897387 -458.936490  29.410 -1649.659038 -1660.298453 -1669.781369 -1532.738423
82477    gdb_82478            CC12CC3C(O)C(C1)C23       3.21350    1.441520    1.342440   1.7134   81.09 -0.2524  0.0638  0.3162  1061.2448  0.183432 -387.056723 -387.048711 -387.047767 -387.088623  32.695 -2017.248162 -2030.885188 -2042.740088 -1874.639839
82478    gdb_82479            CC12CC3C(O)C(C1)N23       3.28327    1.501090    1.395430   1.6608   77.62 -0.2211  0.0593  0.2804  1021.1319  0.171992 -403.099578 -403.091708 -403.090764 -403.131385  31.757 -1895.535889 -1908.372841 -1919.634745 -1759.246582
82479    gdb_82480            CC12CC3C(O)C(O1)C23       3.22585    1.547520    1.454530   2.3526   73.96 -0.2406  0.0663  0.3069   986.1571  0.159907 -422.986417 -422.978935 -422.977991 -423.017889  30.630 -1836.797282 -1848.989154 -1859.658062 -1707.035323
82480    gdb_82481              CC1C2CC3(C)CC1C23       3.15895    1.418130    1.322890   0.1425   88.80 -0.2512  0.0851  0.3364  1117.8266  0.206904 -351.128569 -351.120343 -351.119398 -351.160590  33.901 -2198.665407 -2213.945878 -2226.986143 -2043.018074
82481    gdb_82482              CC1C2CC3(C)CC1N23       3.27238    1.448620    1.345230   1.6766   84.69 -0.2174  0.0795  0.2969  1086.8782  0.195463 -367.173314 -367.165181 -367.164236 -367.205328  33.026 -2078.139126 -2092.588775 -2105.036044 -1928.864775
82482    gdb_82483              CC1C2CC3(C)CN1C23       3.22710    1.458840    1.358690   1.4941   85.15 -0.1992  0.0803  0.2796  1081.7941  0.195219 -367.161159 -367.153062 -367.152118 -367.193091  33.077 -2070.511754 -2084.983994 -2097.431890 -1921.185947
82483    gdb_82484              CC1C2CC3(C)OC1C23       3.22246    1.485020    1.396550   1.5623   81.68 -0.2326  0.0815  0.3141  1055.0187  0.182737 -387.057270 -387.049235 -387.048290 -387.089240  32.482 -2017.591410 -2031.214003 -2043.068275 -1875.027012
82484    gdb_82485              CC1C2CC3(O)CC1C23       3.19970    1.436730    1.339070   1.2049   81.29 -0.2413  0.0772  0.3186  1062.8004  0.183181 -387.055200 -387.047155 -387.046210 -387.087130  32.860 -2016.292466 -2029.908784 -2041.763056 -1873.702968
82485    gdb_82486              CC1C2CC3(O)CN1C23       3.26250    1.480490    1.377810   2.3316   77.79 -0.2021  0.0690  0.2711  1026.4972  0.171393 -403.086926 -403.078976 -403.078032 -403.118830  32.077 -1887.596645 -1900.383396 -1911.645300 -1751.368206
82486    gdb_82487              CC1C2OC3(C)CN1C23       3.29141    1.525550    1.436980   0.6498   78.15 -0.2077  0.0717  0.2794  1019.4942  0.170988 -403.088040 -403.080150 -403.079205 -403.119886  31.662 -1888.295690 -1901.120092 -1912.381368 -1752.030856
82487    gdb_82488              CN1C2CC3(O)CC1C23       3.34708    1.478830    1.366940   1.5858   78.48 -0.2052  0.0735  0.2787  1024.7617  0.171237 -403.092480 -403.084533 -403.083589 -403.124342  32.052 -1891.081830 -1903.870464 -1915.132368 -1754.827036
82488    gdb_82489              OC1C2CC3(O)CC1C23       3.22636    1.484940    1.383170   1.3991   74.17 -0.2421  0.0720  0.3141   999.0367  0.159743 -422.983174 -422.975377 -422.974433 -423.014939  31.574 -1834.762270 -1846.756477 -1857.425385 -1705.184171
82489    gdb_82490            CC12CC3C(C1)C(O)C23       2.59531    1.747700    1.417480   1.2221   81.75 -0.2552  0.0758  0.3310  1018.4465  0.184256 -387.065257 -387.057562 -387.056617 -387.096784  32.067 -2022.603324 -2036.439270 -2048.293542 -1879.760940
82490    gdb_82491              CC12CC3C(O)C1C3O2       3.39518    1.408590    1.382400   2.1374   74.19 -0.2384  0.0703  0.3087  1023.6145  0.159883 -422.986002 -422.978499 -422.977554 -423.017409  30.829 -1836.536865 -1848.715560 -1859.383841 -1706.734119
82491    gdb_82492            CC12CC3C(O1)C(O)C23       2.66721    1.866460    1.475530   1.9751   74.08 -0.2386  0.0731  0.3117   957.2258  0.160347 -422.993022 -422.985730 -422.984785 -423.024254  30.343 -1840.941979 -1853.253078 -1863.921358 -1711.029418
82492    gdb_82493            CC12CN3C(C1)C(O)C23       2.62600    1.775080    1.433510   1.1633   77.87 -0.2253  0.0627  0.2880   995.3079  0.172612 -403.098169 -403.090563 -403.089619 -403.129675  31.270 -1894.651729 -1907.654343 -1918.916247 -1758.173541
82493    gdb_82494              CC1C2CC3(C)CC2C13       2.56223    1.689760    1.381150   0.1196   88.99 -0.2644  0.0860  0.3504  1078.7521  0.207612 -351.136149 -351.128129 -351.127185 -351.168015  33.386 -2203.421925 -2218.831663 -2231.872555 -2047.677329
82494    gdb_82495              CC1C2CC3(C)CN2C13       2.59220    1.715950    1.397290   1.6585   85.07 -0.2215  0.0774  0.2989  1055.0170  0.196066 -367.170844 -367.162926 -367.161982 -367.202681  32.545 -2076.589178 -2091.173743 -2103.621639 -1927.203758
82495    gdb_82496              CC1C2CC3(C)OC2C13       2.75960    1.644280    1.394470   1.6463   81.21 -0.2339  0.0864  0.3203  1041.7627  0.183408 -387.061741 -387.053915 -387.052970 -387.093510  32.121 -2020.397002 -2034.150745 -2046.005017 -1877.706476
82496    gdb_82497              CC1C2CC3(O)CC2C13       2.64850    1.685710    1.393050   1.4380   81.47 -0.2449  0.0682  0.3131  1032.1775  0.184049 -387.061879 -387.054152 -387.053208 -387.093481  32.234 -2020.483599 -2034.299464 -2046.154364 -1877.688278
82497    gdb_82498              CC1C2CC3(O)CN2C13       2.67905    1.711420    1.409630   2.3311   77.71 -0.2249  0.0607  0.2856  1008.4187  0.172462 -403.096355 -403.088721 -403.087777 -403.127940  31.395 -1893.513428 -1906.498471 -1917.760375 -1757.084813
82498    gdb_82499              CC1C2OC3(C)CC2C13       2.63151    1.806390    1.438160   1.3753   81.92 -0.2359  0.0873  0.3232  1017.1934  0.183200 -387.063487 -387.055653 -387.054709 -387.095205  32.154 -2021.492633 -2035.241355 -2047.096255 -1878.770104
82499    gdb_82500              CN1C2CC3(C)CC2C13       3.12464    1.467920    1.380820   0.9143   86.14 -0.2017  0.0923  0.2940  1081.0243  0.195708 -367.165703 -367.157857 -367.156913 -367.197311  32.636 -2073.363155 -2087.992899 -2100.440795 -1923.834035
82500    gdb_82501              CN1C2CC3(C)OC2C13       3.37018    1.449690    1.402350   0.9239   78.46 -0.2118  0.0786  0.2904  1040.9580  0.171329 -403.090987 -403.083286 -403.082342 -403.122566  31.423 -1890.144959 -1903.087960 -1914.349864 -1753.712580
82501    gdb_82502              OC1C2CC3(O)CC2C13       2.67607    1.754590    1.435380   2.3042   74.22 -0.2456  0.0709  0.3165   969.4610  0.160909 -422.991770 -422.984456 -422.983512 -423.022932  30.753 -1840.156337 -1852.453631 -1863.122539 -1710.199851
82502    gdb_82503              OC1C2CC3(O)CN2C13       2.71025    1.778930    1.450840   2.4019   70.50 -0.2279  0.0578  0.2857   946.7799  0.149192 -439.024333 -439.017088 -439.016144 -439.055492  29.987 -1711.985742 -1723.437153 -1733.513065 -1588.404747
82503    gdb_82504              CC12CC1C1C(O)C1C2       3.12626    1.379240    1.280250   1.4983   81.30 -0.2297  0.0697  0.2994  1101.0106  0.183513 -387.066170 -387.057911 -387.056967 -387.098360  33.499 -2023.176240 -2036.658271 -2048.513171 -1880.749895
82504    gdb_82505              CC12CC1C1C(O)C1O2       3.17925    1.461940    1.388290   1.7199   73.95 -0.2310  0.0736  0.3046  1024.0335  0.159417 -422.985840 -422.977986 -422.977042 -423.017683  31.816 -1836.435209 -1848.393648 -1859.062556 -1706.906056
82505    gdb_82506              CC12CC3C(O)C3C1N2       3.18073    1.403900    1.307720   3.0795   77.47 -0.2199  0.0606  0.2805  1070.2283  0.172527 -403.114017 -403.105987 -403.105042 -403.146003  32.463 -1904.596492 -1917.333042 -1928.594318 -1768.419508
82506    gdb_82507              CC12CC3C(O)C3C1O2       3.21510    1.451110    1.347200   3.2958   73.75 -0.2306  0.0706  0.3011  1034.8028  0.159881 -423.005945 -422.998252 -422.997308 -423.037648  31.317 -1849.051277 -1861.110745 -1871.779653 -1719.434273
82507    gdb_82508              CC12CN1C1C(O)C1C2       3.20827    1.420060    1.316650   2.5972   77.90 -0.2195  0.0634  0.2830  1063.8810  0.171718 -403.102864 -403.094763 -403.093819 -403.134912  32.648 -1897.597884 -1910.289881 -1921.551785 -1761.459806
82508    gdb_82509              CC1C2C3CC3(C)CN12       2.68908    1.558550    1.349670   1.6679   84.91 -0.2176  0.0851  0.3027  1083.8738  0.195525 -367.189502 -367.181150 -367.180206 -367.221740  33.771 -2088.297241 -2102.609467 -2115.057363 -1939.163452
82509    gdb_82510              CC1C2C3CC3(O)CN12       2.73225    1.589530    1.380110   1.1770   77.71 -0.2162  0.0727  0.2889  1029.9640  0.171768 -403.112267 -403.104161 -403.103217 -403.144331  32.697 -1903.498351 -1916.187210 -1927.449114 -1767.370313
82510    gdb_82511              CC1C2C3NC3(C)CN12       2.75452    1.551070    1.352540   1.6529   81.07 -0.2275  0.0816  0.3091  1063.9928  0.184221 -383.233811 -383.225584 -383.224639 -383.266009  32.921 -1967.497366 -1980.998850 -1992.853122 -1824.715851
82511    gdb_82512              CC1C2C3OC3(C)CN12       2.80904    1.546890    1.359050   2.7839   77.44 -0.2256  0.0773  0.3029  1048.0582  0.171150 -403.116704 -403.108507 -403.107562 -403.148934  32.411 -1906.282608 -1918.914364 -1930.175641 -1770.258737
82512    gdb_82513              CC1C2CC3(C)CC3C12       3.05758    1.329560    1.240430   0.2186   88.46 -0.2311  0.0780  0.3091  1168.5244  0.207436 -351.137734 -351.129245 -351.128300 -351.170142  34.669 -2204.416527 -2219.531963 -2232.572228 -2049.012040
82513    gdb_82514              CC1C2CC3(C)CC3N12       3.15473    1.371400    1.266940   1.4442   85.24 -0.2155  0.0835  0.2991  1130.9621  0.195367 -367.173621 -367.165267 -367.164323 -367.205869  33.941 -2078.331771 -2092.642741 -2105.090637 -1929.204257
82514    gdb_82515              CC1C2CC3(C)OC3C12       3.15409    1.382030    1.292440   1.8023   81.55 -0.2478  0.0796  0.3275  1109.6636  0.182725 -387.075669 -387.067223 -387.066279 -387.108209  33.437 -2029.136948 -2042.501634 -2054.356534 -1886.930231
82515    gdb_82516              CC1C2CC3(O)CC3C12       3.08802    1.346420    1.255480   1.2140   81.09 -0.2358  0.0765  0.3123  1112.5914  0.183741 -387.061495 -387.053280 -387.052336 -387.093648  33.577 -2020.242635 -2033.752276 -2045.607176 -1877.793072
82516    gdb_82517              CC1C2CC3(O)CC3N12       3.18732    1.389450    1.282230   2.6476   77.90 -0.2180  0.0715  0.2895  1075.5237  0.171799 -403.096618 -403.088589 -403.087645 -403.128543  32.764 -1893.678462 -1906.415640 -1917.677544 -1757.463201
82517    gdb_82518              CC1C2OC3(C)CC3C12       3.14669    1.400060    1.319030   1.2058   81.63 -0.2300  0.0795  0.3095  1098.3444  0.182870 -387.059445 -387.051154 -387.050209 -387.091723  33.375 -2018.956242 -2032.418192 -2044.272465 -1876.585117
82518    gdb_82519              CN1C2CC3(C)NC3C12       3.21680    1.394700    1.296900   2.4960   82.26 -0.2000  0.0722  0.2722  1097.1804  0.183317 -383.218299 -383.209816 -383.208872 -383.251021  33.342 -1957.763447 -1971.104288 -1982.959188 -1815.310746
82519    gdb_82520              CN1C2CC3(C)OC3C12       3.24636    1.422560    1.327220   1.9691   78.21 -0.2129  0.0663  0.2792  1068.2741  0.170541 -403.106194 -403.097811 -403.096867 -403.138811  32.657 -1899.687489 -1912.202528 -1923.464432 -1763.906464
82520    gdb_82521              CN1C2CC3(O)CC3C12       3.18637    1.382960    1.282850   1.8360   78.02 -0.2094  0.0704  0.2799  1073.2824  0.171348 -403.094062 -403.085911 -403.084966 -403.126132  32.922 -1892.074549 -1904.735171 -1915.996448 -1755.950277
82521    gdb_82522              OC1C2CC3(O)CC3C12       3.15915    1.397090    1.296080   1.8344   73.96 -0.2343  0.0688  0.3030  1045.9130  0.159793 -422.989976 -422.981989 -422.981045 -423.021905  32.431 -1839.030586 -1850.905566 -1861.574474 -1709.555399
82522    gdb_82523              CC12C(O)C1CC21CC1       2.21722    1.620420    1.373140   1.8317   82.26 -0.2354  0.0821  0.3175  1084.6847  0.181489 -387.045583 -387.036536 -387.035592 -387.078704  35.262 -2010.257712 -2023.245266 -2035.100166 -1868.415578
82523    gdb_82524              CC12C(O)C1CC21CN1       2.27319    1.615280    1.364560   2.5534   78.96 -0.2251  0.0676  0.2928  1065.9409  0.170384 -403.087424 -403.078596 -403.077651 -403.120374  34.238 -1887.909145 -1900.144943 -1911.406219 -1752.337080
82524    gdb_82525              CC12C(O)C1CC21CO1       2.32144    1.605110    1.358840   1.7997   75.36 -0.2387  0.0705  0.3092  1051.2280  0.157642 -422.971703 -422.962985 -422.962041 -423.004660  33.469 -1827.564114 -1838.980385 -1849.649293 -1698.734006
82525    gdb_82526              CC12C(O)C1OC21CC1       2.30808    1.677120    1.355500   1.8260   75.26 -0.2235  0.0652  0.2887  1047.7746  0.157463 -422.962488 -422.953917 -422.952973 -422.995158  33.519 -1821.781619 -1833.290134 -1843.959042 -1692.771416
82526    gdb_82527              CC1C2CC3(CC3)C12C       2.19237    1.567150    1.336060   0.2791   90.01 -0.2320  0.0911  0.3231  1145.4960  0.205102 -351.120866 -351.111640 -351.110696 -351.154062  36.417 -2193.831705 -2208.484668 -2221.525560 -2038.921696
82527    gdb_82528              CC1C2CC3(CC3)C12O       2.27443    1.553900    1.346730   1.2370   82.85 -0.2315  0.0729  0.3044  1103.3486  0.181460 -387.044384 -387.035375 -387.034431 -387.077454  35.310 -2009.505329 -2022.516728 -2034.371628 -1867.631191
82528    gdb_82529              CC1C2CC3(CN3)C12O       2.28697    1.576020    1.355870   1.0554   79.21 -0.2300  0.0771  0.3071  1079.6874  0.170385 -403.086761 -403.077951 -403.077007 -403.119680  34.318 -1887.493106 -1899.740199 -1911.002103 -1751.901589
82529    gdb_82530              CC1C2CC3(CO3)C12C       2.20697    1.614450    1.365850   1.8591   82.89 -0.2515  0.0835  0.3350  1098.1355  0.181282 -387.048361 -387.039385 -387.038441 -387.081469  34.704 -2012.000932 -2025.033039 -2036.887939 -1870.150640
82530    gdb_82531              CC1C2CC3(CO3)C12O       2.28881    1.597020    1.371300   1.0965   75.60 -0.2435  0.0703  0.3138  1057.5575  0.157694 -422.971353 -422.962648 -422.961704 -423.004245  33.555 -1827.344486 -1838.768915 -1849.437823 -1698.473590
82531    gdb_82532              CC1C2OC3(CC3)C12C       2.26704    1.625660    1.335410   1.6493   82.87 -0.2212  0.0814  0.3025  1103.4338  0.180752 -387.038687 -387.029671 -387.028727 -387.071769  35.069 -2005.930410 -2018.937416 -2030.792316 -1864.063803
82532    gdb_82533              CC1C2OC3(CC3)C12O       2.34292    1.615090    1.346760   2.1404   75.78 -0.2237  0.0669  0.2906  1060.8940  0.157104 -422.960172 -422.951421 -422.950477 -422.993040  33.923 -1820.328308 -1831.723871 -1842.392779 -1691.442352
82533    gdb_82534              CC1N2CC3(CC3)C12C       2.26208    1.600730    1.328570   1.6393   86.25 -0.2162  0.0827  0.2989  1120.8773  0.193424 -367.160844 -367.151750 -367.150806 -367.193938  35.632 -2070.314088 -2084.160702 -2096.608598 -1921.717447
82534    gdb_82535              CC1N2CC3(CN3)C12C       2.27449    1.623350    1.340370   1.0590   82.76 -0.2237  0.0686  0.2923  1096.7289  0.182198 -383.202827 -383.193847 -383.192902 -383.235924  34.723 -1948.054627 -1961.083597 -1972.937869 -1805.837243
82535    gdb_82536              CC1N2CC3(CO3)C12C       2.26747    1.653420    1.358870   0.8300   79.17 -0.2338  0.0743  0.3081  1073.3503  0.169550 -403.087158 -403.078309 -403.077365 -403.120170  33.929 -1887.742227 -1899.964848 -1911.226752 -1752.209068
82536    gdb_82537              CN1C2CC3(CC3)C12C       2.27189    1.599020    1.372510   0.9628   86.70 -0.2260  0.0906  0.3165  1106.4810  0.193347 -367.156207 -367.147181 -367.146237 -367.189184  35.500 -2067.404329 -2081.293613 -2093.741509 -1918.734269
82537    gdb_82538              CN1C2CC3(CN3)C12C       2.28773    1.621140    1.385370   1.9225   83.17 -0.2220  0.0765  0.2985  1082.4141  0.182173 -383.197845 -383.188960 -383.188016 -383.230765  34.576 -1944.928377 -1958.016960 -1969.871860 -1802.599924
82538    gdb_82539              CN1C2CC3(CO3)C12C       2.28885    1.646190    1.402580   1.7128   79.62 -0.2309  0.0838  0.3146  1060.0121  0.169396 -403.082193 -403.073378 -403.072434 -403.115132  33.863 -1884.626645 -1896.870601 -1908.132505 -1749.047678
82539    gdb_82540              OC1C2CC3(CC3)C12O       2.29575    1.603670    1.386270   0.9873   75.21 -0.2361  0.0681  0.3042  1042.5945  0.157810 -422.968500 -422.959659 -422.958715 -423.001535  34.153 -1825.554203 -1836.893291 -1847.562199 -1696.773041
82540    gdb_82541              OC1C2CC3(CN3)C12O       2.26957    1.682010    1.428050   1.0878   71.38 -0.2377  0.0664  0.3040  1005.9711  0.146987 -439.012458 -439.003933 -439.002989 -439.045195  32.956 -1704.534072 -1715.182272 -1725.258184 -1581.943286
82541    gdb_82542              OC1C2CC3(CO3)C12O       2.29793    1.678590    1.428330   1.4635   67.84 -0.2452  0.0622  0.3074   990.7293  0.133938 -458.895980 -458.887410 -458.886466 -458.928894  32.448 -1643.714017 -1653.445427 -1662.928343 -1527.971865
82542    gdb_82543              OC1C2NC3(CC3)C12O       2.36949    1.635960    1.364980   1.3030   71.74 -0.2234  0.0688  0.2922  1023.1189  0.146738 -439.004076 -438.995717 -438.994773 -439.036554  32.998 -1699.274292 -1710.026658 -1720.102570 -1576.520981
82543    gdb_82544              OC1C2OC3(CC3)C12O       2.38631    1.662290    1.364930   1.1262   68.18 -0.2268  0.0589  0.2858  1006.0562  0.133794 -458.883498 -458.875189 -458.874245 -458.915959  32.374 -1635.881450 -1645.776639 -1655.259555 -1519.855036
82544    gdb_82545              CC1C2CC3(CC3)CC12       2.84174    1.361710    1.257070   0.1606   88.56 -0.2495  0.0852  0.3347  1154.9406  0.207349 -351.146164 -351.137622 -351.136678 -351.179017  34.267 -2209.706428 -2224.788606 -2237.829498 -2054.581183
82545    gdb_82546              CC1C2CC3(CC3)CN12       2.94436    1.385610    1.280080   1.5213   85.00 -0.2165  0.0872  0.3036  1120.9629  0.195714 -367.183030 -367.174708 -367.173763 -367.215615  33.345 -2084.236003 -2098.567054 -2111.014322 -1935.319960
82546    gdb_82547              CC1C2CC3(CC3)OC12       3.37896    1.271660    1.228520   1.2938   82.15 -0.2205  0.0811  0.3016  1144.5982  0.182928 -387.065838 -387.057573 -387.056629 -387.098761  32.870 -2022.967907 -2036.446173 -2048.301073 -1881.001526
82547    gdb_82548              CC1C2CC3(CN3)CN12       2.95028    1.421370    1.303920   2.1590   81.50 -0.2161  0.0712  0.2873  1088.3853  0.184406 -383.225468 -383.217251 -383.216306 -383.258030  32.513 -1962.262059 -1975.769817 -1987.624090 -1819.708957
82548    gdb_82549              CC1C2CC3(CO3)CC12       2.86252    1.426240    1.303570   1.7603   81.55 -0.2545  0.0730  0.3275  1094.1116  0.183467 -387.074115 -387.065890 -387.064946 -387.106631  32.615 -2028.161799 -2041.665165 -2053.520065 -1885.940021
82549    gdb_82550              CC1C2CC3(CO3)CN12       2.96358    1.450550    1.326020   1.3205   77.97 -0.2206  0.0736  0.2942  1061.0683  0.171719 -403.110152 -403.102124 -403.101179 -403.142409  31.764 -1902.171169 -1914.908974 -1926.170251 -1766.164241
82550    gdb_82551              OC1C2CC3(CC3)CC12       2.85585    1.455270    1.326110   1.9244   81.07 -0.2281  0.0796  0.3077  1073.7227  0.183941 -387.070710 -387.062598 -387.061654 -387.102906  32.920 -2026.025131 -2039.599405 -2051.454305 -1883.602550
82551    gdb_82552              OC1C2CC3(CC3)OC12       3.49276    1.315370    1.271070   1.7690   74.50 -0.2311  0.0729  0.3040  1073.9669  0.159809 -422.990519 -422.982834 -422.981890 -423.022643  31.131 -1839.371324 -1851.435812 -1862.104720 -1710.018501
82552    gdb_82553              OC1C2CC3(CO3)CC12       2.86276    1.546430    1.388320   3.3201   74.07 -0.2281  0.0682  0.2963  1010.4047  0.160156 -422.999339 -422.991583 -422.990639 -423.031205  31.165 -1844.905953 -1856.925888 -1867.594796 -1715.391233
82553    gdb_82554              CC1C2CC3(C2)OCC13       2.74205    1.672370    1.322550   1.9345   81.82 -0.2407  0.0797  0.3205  1048.4225  0.184793 -387.030482 -387.023156 -387.022212 -387.061718  30.873 -2000.781699 -2014.849195 -2026.704095 -1857.756710
82554    gdb_82555              CC1C2CC3(CCC13)C2       2.64698    1.663580    1.310180   0.0732   89.78 -0.2544  0.0949  0.3493  1092.7669  0.208642 -351.116410 -351.108827 -351.107883 -351.147795  32.418 -2191.035525 -2206.719485 -2219.760377 -2034.989097
82555    gdb_82556              CC1C2CC3(CCC13)O2       2.78419    1.698800    1.344490   1.5025   82.18 -0.2329  0.0871  0.3200  1043.8826  0.184261 -387.044300 -387.036833 -387.035889 -387.075665  31.262 -2009.452618 -2023.431636 -2035.286536 -1866.508578
82556    gdb_82557              CC1C2CC3(COC13)C2       2.66242    1.729980    1.336180   1.7774   82.26 -0.2443  0.0798  0.3240  1042.3563  0.184682 -387.028498 -387.021124 -387.020180 -387.059809  30.826 -1999.536721 -2013.574097 -2025.428997 -1856.558795
82557    gdb_82558              CC1C2CC3(COC13)O2       2.77160    1.770600    1.362500   2.5441   74.84 -0.2413  0.0730  0.3144   998.1717  0.160172 -422.953116 -422.945863 -422.944919 -422.984410  29.642 -1815.900604 -1828.236176 -1838.905084 -1686.026949
82558    gdb_82559              OC1C2CC3(C2)OCC13       2.77880    1.704130    1.343300   2.5343   74.75 -0.2437  0.0677  0.3114   993.8146  0.161200 -422.955208 -422.948139 -422.947194 -422.986253  29.648 -1817.213353 -1829.664387 -1840.332667 -1687.183448
82559    gdb_82560              OC1C2CC3(CCC13)C2       2.68976    1.692640    1.332900   1.2988   82.60 -0.2538  0.0789  0.3327  1037.4455  0.185182 -387.041548 -387.034248 -387.033304 -387.072712  31.138 -2007.725713 -2021.809525 -2033.664425 -1864.655544
82560    gdb_82561              OC1C2CC3(CCC13)O2       2.82624    1.729600    1.369000   0.8801   75.00 -0.2335  0.0695  0.3031   988.6621  0.160770 -422.968163 -422.960969 -422.960025 -422.999313  30.008 -1825.342732 -1837.715327 -1848.384235 -1695.378716
82561    gdb_82562              OC1C2CC3(COC13)C2       2.74034    1.742860    1.355440   0.6530   75.02 -0.2467  0.0723  0.3190   988.7273  0.161076 -422.953228 -422.946098 -422.945154 -422.984352  29.628 -1815.970885 -1828.383641 -1839.052549 -1685.990554
82562    gdb_82563              OC1C2CC3(COC13)O2       2.81193    1.803980    1.386050   2.4671   67.63 -0.2410  0.0612  0.3022   944.0085  0.136617 -458.876235 -458.869229 -458.868285 -458.907340  28.434 -1631.323852 -1642.036686 -1651.519602 -1514.446536
82563    gdb_82564              CC1C2CC3(CCC3)C12       3.16686    1.288330    1.126110   0.1806   89.48 -0.2424  0.0827  0.3251  1209.7072  0.206788 -351.117576 -351.109072 -351.108127 -351.150382  34.161 -2191.767200 -2206.873224 -2219.913489 -2036.612462
82564    gdb_82565              CC1C2CC3(CCO3)C12       3.16722    1.376750    1.183200   1.6182   82.65 -0.2380  0.0761  0.3141  1139.2586  0.182902 -387.047238 -387.038861 -387.037917 -387.080349  32.544 -2011.296239 -2024.704224 -2036.559124 -1869.447830
82565    gdb_82566              CC1C2CC3(COC3)C12       3.18219    1.305460    1.130930   2.0907   81.71 -0.2414  0.0725  0.3139  1161.2862  0.182946 -387.036791 -387.028423 -387.027479 -387.069944  32.346 -2004.740653 -2018.154285 -2030.009185 -1862.918599
82566    gdb_82567              CC1C2CC3(COC3)N12       3.17133    1.392060    1.188770   2.7140   78.14 -0.2343  0.0698  0.3040  1104.9938  0.171280 -403.077559 -403.069422 -403.068478 -403.110206  31.566 -1881.718768 -1894.388175 -1905.650079 -1745.956569
82567    gdb_82568                CC1C2N1CC21CCC1       3.65870    1.111120    1.019540   1.5595   86.48 -0.2240  0.0776  0.3016  1292.6654  0.194675 -367.161179 -367.152647 -367.151702 -367.194193  33.531 -2070.524304 -2084.723577 -2097.170846 -1921.877462
82568    gdb_82569                CC1C2N1CC21CCO1       4.09788    1.094710    1.021590   2.8123   79.44 -0.2274  0.0763  0.3037  1254.6650  0.170747 -403.086687 -403.078327 -403.077383 -403.119866  31.941 -1887.446671 -1899.976143 -1911.238047 -1752.018306
82569    gdb_82570                CC1C2N1CC21COC1       4.06824    1.060890    0.988800   1.2105   78.99 -0.2356  0.0628  0.2984  1272.7179  0.170929 -403.078985 -403.070625 -403.069681 -403.112271  31.673 -1882.613596 -1895.143068 -1906.404972 -1747.252375
82570    gdb_82571              CC1C2OC3(CCC3)C12       3.24391    1.351480    1.183010   1.4505   82.20 -0.2287  0.0776  0.3063  1143.7391  0.182536 -387.042548 -387.034296 -387.033352 -387.075126  32.773 -2008.353222 -2021.839646 -2033.694546 -1866.170350
82571    gdb_82572              CC1C2OC3(COC3)C12       3.40035    1.333830    1.164030   2.4818   74.70 -0.2405  0.0668  0.3073  1109.2333  0.158588 -422.958849 -422.950718 -422.949774 -422.991692  31.020 -1819.498114 -1831.282733 -1841.951641 -1690.596470
82572    gdb_82573              CN1C2CC3(CCC3)C12       3.14745    1.348790    1.180680   1.1275   85.93 -0.2268  0.0837  0.3105  1155.9580  0.194906 -367.150658 -367.142310 -367.141366 -367.183301  33.267 -2063.922282 -2078.237017 -2090.684913 -1915.042634
82573    gdb_82574              CN1C2CC3(CCO3)C12       3.30090    1.394770    1.210680   2.0144   79.22 -0.2228  0.0720  0.2948  1101.6807  0.171035 -403.078959 -403.070732 -403.069788 -403.111932  31.651 -1882.597281 -1895.210212 -1906.472116 -1747.039649
82574    gdb_82575              CN1C2CC3(COC3)C12       3.31649    1.325290    1.158500   1.4129   78.40 -0.2364  0.0695  0.3059  1121.7224  0.171075 -403.069388 -403.061183 -403.060239 -403.102360  31.426 -1876.591392 -1889.218128 -1900.480032 -1741.033133
82575    gdb_82576              OC1C2CC3(CCC3)C12       3.11133    1.366280    1.188360   1.4070   82.16 -0.2414  0.0757  0.3172  1130.3460  0.183204 -387.043412 -387.035201 -387.034256 -387.075936  32.872 -2008.895390 -2022.407541 -2034.261814 -1866.678633
82576    gdb_82577              OC1C2CC3(CCO3)C12       3.19703    1.468560    1.246300   3.1677   74.73 -0.2414  0.0643  0.3058  1055.6902  0.159816 -422.974762 -422.966903 -422.965959 -423.007290  30.883 -1829.483664 -1841.438966 -1852.107874 -1700.384355
82577    gdb_82578              OC1C2CC3(COC3)C12       3.26895    1.355210    1.172720   3.3119   74.53 -0.2370  0.0655  0.3024  1091.5815  0.159461 -422.963070 -422.955023 -422.954079 -422.995952  30.990 -1822.146829 -1833.984159 -1844.653067 -1693.269658
82578    gdb_82579              OC1C2OC3(CCC3)C12       3.34908    1.386070    1.219220   1.6901   74.46 -0.2311  0.0629  0.2940  1077.6712  0.159319 -422.967064 -422.959300 -422.958356 -422.999187  31.110 -1824.653100 -1836.668015 -1847.336923 -1695.299650
82579    gdb_82580              OC1C2OC3(COC3)C12       3.51339    1.372250    1.201680   2.2810   67.08 -0.2440  0.0507  0.2947  1041.9428  0.135340 -458.882629 -458.874966 -458.874022 -458.915070  29.394 -1635.336145 -1645.636705 -1655.119621 -1519.297180
82580    gdb_82581               CC1C2CC3=CCC1C23       2.20371    2.168570    1.683480   0.7707   87.23 -0.2120  0.0040  0.2160   948.8350  0.184698 -349.908510 -349.901216 -349.900271 -349.939619  30.667 -2060.919024 -2075.007228 -2086.861501 -1918.070365
82581    gdb_82582               CC1C2CN=C3OC1C23       2.35555    2.219240    1.795540   3.5671   74.20 -0.2337 -0.0172  0.2165   871.1879  0.149216 -401.885063 -401.878169 -401.877225 -401.915943  28.232 -1761.268416 -1772.940711 -1783.016623 -1637.768370
82582    gdb_82583               OC1C2CC3=CCC1C23       2.29600    2.192440    1.739490   1.0381   80.04 -0.2226 -0.0083  0.2143   894.0806  0.161654 -385.836977 -385.830120 -385.829176 -385.867696  29.093 -1879.698189 -1892.282882 -1902.951790 -1749.719740
82583    gdb_82584               OC1C2CN=C3NC1C23       2.38824    2.278920    1.846000   3.5965   71.56 -0.2462 -0.0333  0.2129   834.6255  0.138358 -417.929686 -417.923074 -417.922130 -417.960264  27.559 -1640.665579 -1651.625651 -1661.108567 -1523.353399
82584    gdb_82585               OC1C2CN=C3OC1C23       2.41818    2.297400    1.875550   3.4264   66.94 -0.2472 -0.0309  0.2163   813.7247  0.126225 -437.813797 -437.807411 -437.806467 -437.844213  26.471 -1580.215127 -1590.428463 -1599.318383 -1469.538854
82585    gdb_82586              CC1C2C(O)C3CN1C23       2.21016    2.061960    1.577430   2.3292   77.45 -0.1994  0.0646  0.2640   958.1152  0.172541 -403.082539 -403.074858 -403.073914 -403.114154  31.192 -1884.843763 -1897.799314 -1909.061218 -1748.433974
82586    gdb_82587              CC1C2C3C(CN13)N2C       2.27538    1.991670    1.546140   1.2064   81.79 -0.1874  0.0769  0.2643   988.5352  0.183768 -383.190150 -383.182217 -383.181273 -383.222076  31.782 -1940.099696 -1953.785667 -1965.640567 -1797.147498
82587    gdb_82588              CC1C2CC3C(C)C1C23       2.10853    1.923240    1.472240   0.1832   88.09 -0.2531  0.0778  0.3309  1056.8843  0.207542 -351.120608 -351.112448 -351.111504 -351.152705  33.401 -2193.669808 -2208.991695 -2222.032587 -2038.070166
82588    gdb_82589              CC1C2CC3C(C)C1N23       2.14202    1.949210    1.486800   1.7816   83.91 -0.2179  0.0675  0.2855  1033.5724  0.196322 -367.162837 -367.154801 -367.153857 -367.194883  32.412 -2071.564714 -2086.075232 -2098.523128 -1922.310443
82589    gdb_82590              CC1C2CC3C(O)C1C23       2.14195    2.026540    1.541750   1.3808   81.06 -0.2445  0.0685  0.3129   990.6329  0.184087 -387.050423 -387.042552 -387.041608 -387.082223  32.107 -2013.294856 -2027.020360 -2038.875260 -1870.623782
82590    gdb_82591              CC1C2CC3C(O)C1N23       2.17461    2.059690    1.559240   1.7348   77.01 -0.2221  0.0526  0.2747   966.8692  0.172739 -403.090768 -403.082992 -403.082048 -403.122556  31.186 -1890.007535 -1902.903472 -1914.165376 -1753.706305
82591    gdb_82592              CC1C2OC3C(C)C1C23       2.18930    1.990570    1.530750   1.6625   80.99 -0.2337  0.0761  0.3098  1001.3939  0.183428 -387.046660 -387.038708 -387.037764 -387.078737  31.828 -2010.933539 -2024.608215 -2036.463115 -1868.436285
82592    gdb_82593              CC1C2OC3C(C)N1C23       2.20331    2.118240    1.590780   0.4547   77.71 -0.2070  0.0706  0.2777   959.6913  0.171606 -403.077162 -403.069365 -403.068421 -403.109072  31.063 -1881.469647 -1894.352407 -1905.614311 -1745.244974
82593    gdb_82594              CC1C2OC3C(O)C1C23       2.25901    2.042500    1.593380   2.1611   73.43 -0.2411  0.0607  0.3019   940.1357  0.160324 -422.976354 -422.968780 -422.967836 -423.008305  30.174 -1830.482659 -1842.616800 -1853.285708 -1701.021277
82594    gdb_82595              OC1C2CC3C(O)C1C23       2.17636    2.143210    1.623120   3.0870   73.20 -0.2424  0.0555  0.2978   922.0531  0.161621 -422.982991 -422.975788 -422.974844 -423.014134  30.030 -1834.647436 -1847.014383 -1857.683291 -1704.679027
82595    gdb_82596              OC1C2CC3C(O)C1N23       2.22113    2.103950    1.591530   0.8941   70.30 -0.2258  0.0467  0.2725   917.5780  0.148918 -439.012905 -439.005257 -439.004313 -439.044708  30.060 -1704.814569 -1716.013094 -1726.089006 -1581.637690
82596    gdb_82597              OC1C2OC3C(O)C1C23       2.33050    2.147710    1.690710   2.8367   65.65 -0.2424  0.0482  0.2907   868.8036  0.137852 -458.904985 -458.898209 -458.897265 -458.935843  27.982 -1649.364736 -1660.221897 -1669.704813 -1532.332425
82597    gdb_82598              CC1C2CC3C(C)C2C13       3.66753    1.290400    1.225740   0.1000   89.13 -0.2642  0.0955  0.3597  1164.1292  0.208124 -351.131208 -351.123273 -351.122328 -351.163073  32.890 -2200.321403 -2215.784480 -2228.824744 -2044.576179
82598    gdb_82599              CC1C2CC3C(O)C2C13       3.72488    1.300950    1.234020   1.7350   81.35 -0.2432  0.0752  0.3184  1108.0283  0.184646 -387.054494 -387.046805 -387.045860 -387.086166  31.725 -2015.849445 -2029.689156 -2041.543428 -1873.098050
82599    gdb_82600              CC1C2CC3C(O)C2N13       3.66236    1.379980    1.299110   2.3174   77.81 -0.2332  0.0840  0.3172  1057.3840  0.173325 -403.093978 -403.086610 -403.085666 -403.125368  30.529 -1892.021839 -1905.173800 -1916.435704 -1755.470860
82600    gdb_82601              CC1C2OC3C(C)C2C13       3.88513    1.318040    1.261190   1.5296   81.86 -0.2346  0.0876  0.3222  1112.8115  0.183737 -387.054635 -387.046864 -387.045920 -387.086413  31.605 -2015.937923 -2029.726179 -2041.581079 -1873.253044
82601    gdb_82602              CC1C2OC3C(O)C2C13       3.93593    1.340040    1.279330   0.5431   74.36 -0.2327  0.0666  0.2993  1053.7460  0.160247 -422.977057 -422.969585 -422.968640 -423.008583  30.325 -1830.923797 -1843.121945 -1853.790225 -1701.195724
82602    gdb_82603              CN1C2CC3C(O)C2C13       3.33126    1.482450    1.257230   1.0137   78.43 -0.2046  0.0733  0.2780  1059.2126  0.172766 -403.084292 -403.076851 -403.075907 -403.115643  30.834 -1885.943787 -1899.049939 -1910.311844 -1749.368335
82603    gdb_82604                CN1C2CC3C1C2N3C       3.92041    1.367380    1.291390   0.9226   82.80 -0.2003  0.0874  0.2877  1084.8683  0.184206 -383.195528 -383.187829 -383.186885 -383.227168  31.471 -1943.474439 -1957.307248 -1969.162148 -1800.342774
82604    gdb_82605              OC1C2CC3C(O)C2C13       3.81460    1.322100    1.259470   2.3144   74.12 -0.2439  0.0711  0.3150  1046.4453  0.161182 -422.983437 -422.976052 -422.975108 -423.014791  30.443 -1834.927305 -1847.180046 -1857.848954 -1705.091300
82605    gdb_82606              OC1C2OC3C(O)C2C13       4.04885    1.361540    1.301360   1.8992   66.58 -0.2379  0.0596  0.2975   992.5955  0.137393 -458.906113 -458.899203 -458.898259 -458.937097  28.532 -1650.072566 -1660.845641 -1670.328557 -1533.119321
82606    gdb_82607              CC1C2C3C(O)C3CN12       2.40400    1.741040    1.387120   2.2355   78.24 -0.2040  0.0636  0.2676  1025.5303  0.172269 -403.088967 -403.080835 -403.079891 -403.121343  32.217 -1888.877391 -1901.549935 -1912.811839 -1752.945136
82607    gdb_82608              CC1C2CC3C(C)C3C12       2.24679    1.665170    1.311880   0.1559   88.19 -0.2301  0.0703  0.3004  1120.6553  0.207522 -351.120190 -351.111487 -351.110543 -351.153354  34.456 -2193.407509 -2208.388659 -2221.429551 -2038.477419
82608    gdb_82609              CC1C2CC3C(O)C3C12       2.31471    1.738610    1.373860   1.5189   81.54 -0.2295  0.0683  0.2978  1052.0171  0.183893 -387.051412 -387.043052 -387.042108 -387.084274  33.110 -2013.915462 -2027.334114 -2039.189014 -1871.910803
82609    gdb_82610              CC1C2CC3C(O)C3N12       2.35060    1.809080    1.412610   2.4448   78.41 -0.2109  0.0654  0.2763  1014.6020  0.171775 -403.085714 -403.077460 -403.076516 -403.118417  32.405 -1886.836104 -1899.432092 -1910.693996 -1751.109045
82610    gdb_82611              CC1C2OC3C(C)C3C12       2.36110    1.736130    1.360510   1.2580   81.52 -0.2382  0.0759  0.3141  1060.8244  0.183126 -387.040027 -387.031471 -387.030527 -387.073448  32.941 -2006.771272 -2020.066933 -2031.921833 -1865.117390
82611    gdb_82612              CC1C2OC3C(O)C3C12       2.44778    1.791910    1.425020   1.8267   74.41 -0.2345  0.0695  0.3040   994.1908  0.160306 -422.969184 -422.961460 -422.960516 -423.001155  30.996 -1825.983419 -1838.023434 -1848.692342 -1696.534587
82612    gdb_82613              CN1C2CC3C(O)C3C12       2.37209    1.799940    1.425950   2.4405   78.33 -0.2002  0.0655  0.2657  1008.9033  0.171739 -403.083772 -403.075534 -403.074590 -403.116338  32.355 -1885.617482 -1898.223510 -1909.485414 -1749.804454
82613    gdb_82614              OC1C2CC3C(O)C3C12       2.36936    1.850170    1.452730   3.0814   73.54 -0.2227  0.0571  0.2798   974.9389  0.161234 -422.986362 -422.978862 -422.977918 -423.018052  30.811 -1836.762769 -1848.943346 -1859.612254 -1707.137607
82614    gdb_82615              OC1C2OC3C(O)C3C12       2.48589    1.936190    1.519380   2.8951   66.47 -0.2293  0.0600  0.2893   914.2337  0.137159 -458.900855 -458.893721 -458.892777 -458.932219  28.954 -1646.773124 -1657.405636 -1666.888552 -1530.058332
82615    gdb_82616              CC12C3CC(CC13)C2O       2.28807    1.981470    1.501670   1.5427   80.34 -0.2474  0.0751  0.3225   991.5757  0.184995 -387.108688 -387.100921 -387.099977 -387.140262  32.088 -2049.856667 -2063.647433 -2075.502333 -1907.043777
82616    gdb_82617              CC12C3CC(CN13)C2O       2.36625    2.033430    1.532830   2.7484   77.25 -0.2333  0.0693  0.3026   960.7426  0.173234 -403.150024 -403.142387 -403.141443 -403.181509  31.206 -1927.191208 -1940.174369 -1951.436273 -1790.699843
82617    gdb_82618              CC12C3CC(OC13)C2O       2.37002    2.046710    1.531100   1.7009   72.93 -0.2319  0.0931  0.3250   944.7694  0.161246 -423.028598 -423.021234 -423.020290 -423.059884  30.278 -1863.266239 -1875.532157 -1886.201065 -1733.387563
82618    gdb_82619              CC12C3OC(OC13)C2O       2.41747    2.092390    1.557030   1.7390   65.23 -0.2355  0.0853  0.3208   902.9232  0.137087 -458.947110 -458.939973 -458.939029 -458.978311  28.772 -1675.798553 -1686.429182 -1695.912098 -1558.981477
82619    gdb_82620              CC1C2CC3C(C2)C13C       2.23441    1.961640    1.472500   0.0863   87.75 -0.2493  0.0888  0.3381  1041.9056  0.208620 -351.182054 -351.174111 -351.173167 -351.213717  33.199 -2232.227726 -2247.685782 -2260.726674 -2076.355745
82620    gdb_82621              CC1C2CC3C(C2)C13O       2.26607    1.990130    1.496580   1.3262   80.17 -0.2372  0.0734  0.3106   992.9667  0.184881 -387.103193 -387.095511 -387.094567 -387.134619  32.131 -2046.408505 -2060.252609 -2072.107509 -1903.502743
82621    gdb_82622              CC1C2CC3C(O2)C13C       2.27721    2.000170    1.494500   1.5169   80.18 -0.2236  0.0875  0.3111  1000.0034  0.184399 -387.099473 -387.091707 -387.090763 -387.131102  31.840 -2044.074172 -2057.865565 -2069.720465 -1901.295794
82622    gdb_82623              CC1C2CC3C(O2)C13O       2.30569    2.031520    1.517640   2.4949   72.68 -0.2246  0.0666  0.2912   951.7484  0.160719 -423.019049 -423.011591 -423.010647 -423.050379  30.713 -1857.274155 -1869.481088 -1880.149996 -1727.423090
82623    gdb_82624              CC1C2CC3N(C2)C13C       2.24994    2.025310    1.495290   1.6316   84.01 -0.2297  0.0851  0.3148  1014.3243  0.196822 -367.224157 -367.216272 -367.215328 -367.255870  32.409 -2110.043566 -2124.648838 -2137.096734 -1960.580334
82624    gdb_82625              CC1C2OC3C(O2)C13C       2.35488    2.063120    1.523410   1.9809   72.53 -0.2341  0.0872  0.3213   953.7199  0.160348 -423.022000 -423.014481 -423.013537 -423.053505  30.271 -1859.125934 -1871.294589 -1881.963497 -1729.384684
82625    gdb_82626              CC1C2OC3C(O2)C13O       2.38139    2.098070    1.547170   1.9911   65.07 -0.2293  0.0589  0.2881   905.6905  0.136600 -458.939722 -458.932505 -458.931561 -458.970943  29.149 -1671.162516 -1681.742945 -1691.225861 -1554.357991
82626    gdb_82627              OC1C2CC3C(C2)C13O       2.34400    2.024890    1.536680   1.9147   73.20 -0.2329  0.0676  0.3005   938.6140  0.161527 -423.029952 -423.022581 -423.021636 -423.061103  30.780 -1864.115886 -1876.377412 -1887.045692 -1734.152497
82627    gdb_82628              OC1C2CC3C(O2)C13O       2.38144    2.065930    1.557390   2.0956   65.74 -0.2276  0.0575  0.2852   898.3661  0.137358 -458.944134 -458.936972 -458.936028 -458.975209  29.366 -1673.931086 -1684.546028 -1694.028944 -1557.034944
82628    gdb_82629              OC1C2OC3C(O2)C13O       2.45332    2.133490    1.585240   1.2034   57.75 -0.2333  0.0595  0.2927   853.0828  0.113474 -494.864266 -494.857522 -494.856577 -494.895078  27.489 -1487.479964 -1496.579472 -1504.875769 -1383.533726
82629    gdb_82630              CC12C(O)C3CN1C23C       2.40055    1.723330    1.341580   2.8066   79.23 -0.2284  0.0717  0.3001  1055.6623  0.170142 -403.095162 -403.086342 -403.085398 -403.127926  34.054 -1892.764809 -1905.005627 -1916.267531 -1757.076028
82630    gdb_82631              CC12C3CC(C1O)C23C       2.27845    1.702380    1.321570   1.7801   82.34 -0.2364  0.0782  0.3146  1086.1085  0.181972 -387.053986 -387.045038 -387.044094 -387.086905  34.826 -2015.530670 -2028.580347 -2040.435247 -1873.561779
82631    gdb_82632              CC12C3CC(C1O)C23O       2.32239    1.741200    1.343680   1.6398   75.42 -0.2292  0.0692  0.2984  1031.4719  0.158459 -422.972147 -422.963582 -422.962638 -423.004628  33.549 -1827.842728 -1839.355008 -1850.023916 -1698.713926
82632    gdb_82633              CC12C3CC1C(O)C23O       2.02768    1.747690    1.559880   1.7109   75.06 -0.2227  0.0546  0.2773  1013.0847  0.158550 -422.970747 -422.962251 -422.961307 -423.003213  33.370 -1826.964216 -1838.519794 -1849.188702 -1697.826001
82633    gdb_82634              CC12C3NC(C1O)C23O       2.37247    1.745430    1.353050   3.3475   71.25 -0.2173  0.0635  0.2807  1007.8780  0.147716 -439.009624 -439.001478 -439.000534 -439.041780  32.216 -1702.755712 -1713.641738 -1723.717650 -1579.800343
82634    gdb_82635              CC12C3OC(C1O)C23C       2.35916    1.732430    1.334250   2.4654   74.69 -0.2294  0.0737  0.3031  1044.2505  0.158210 -422.971060 -422.962535 -422.961591 -423.003691  32.942 -1827.160626 -1838.698006 -1849.366914 -1698.125950
82635    gdb_82636              CC12C3OC(C1O)C23O       2.38767    1.761520    1.353350   2.2147   67.32 -0.2315  0.0615  0.2930   991.7472  0.134745 -458.890026 -458.881920 -458.880976 -458.922212  31.630 -1639.977829 -1650.000403 -1659.483319 -1523.778850
82636    gdb_82637              CC12C3OC1C(O)C23O       2.02603    1.783190    1.595920   2.2513   67.57 -0.2237  0.0549  0.2786   973.2264  0.134238 -458.882597 -458.874270 -458.873326 -458.915023  32.036 -1635.316064 -1645.199959 -1654.682875 -1519.267687
82637    gdb_82638              CC1C2CC3C1(C)C23C       2.26400    1.671210    1.300710   0.4538   90.00 -0.2273  0.0889  0.3162  1139.7085  0.205222 -351.124151 -351.114896 -351.113952 -351.157317  36.161 -2195.893072 -2210.527837 -2223.568729 -2040.964237
82638    gdb_82639              CC1C2CC3C1(C)C23O       2.29036    1.699870    1.316320   1.0562   82.41 -0.2270  0.0726  0.2996  1087.6795  0.181832 -387.043347 -387.034494 -387.033550 -387.076087  34.872 -2008.854602 -2021.963892 -2033.818792 -1866.773387
82639    gdb_82640              CC1C2CC3C1(O)C23O       2.34507    1.705520    1.333210   2.1270   75.03 -0.2245  0.0669  0.2915  1042.3671  0.158183 -422.963036 -422.954496 -422.953552 -422.995448  33.731 -1822.125494 -1833.653462 -1844.322370 -1692.953394
82640    gdb_82641              CC1C2CC3C2(C)C13O       1.99433    1.745430    1.530580   0.9259   82.57 -0.2283  0.0780  0.3064  1061.0682  0.181754 -387.047084 -387.038225 -387.037280 -387.079800  34.840 -2011.199603 -2024.305128 -2036.159401 -1869.103327
82641    gdb_82642              CC1C2CN3C1(C)C23C       2.36959    1.679910    1.314670   1.6508   86.23 -0.2257  0.0863  0.3120  1112.3312  0.193496 -367.166767 -367.157638 -367.156694 -367.199828  35.400 -2074.030824 -2087.855475 -2100.303371 -1925.413475
82642    gdb_82643              CC1C2NC3C1(O)C23O       2.38656    1.712110    1.345550   1.8397   71.43 -0.2073  0.0632  0.2705  1019.3938  0.146913 -438.996120 -438.987747 -438.986803 -439.028397  32.959 -1694.281830 -1705.025412 -1715.101324 -1571.402390
82643    gdb_82644              CC1C2OC3C1(C)C23C       2.32706    1.692790    1.312010   1.9493   82.33 -0.2200  0.0817  0.3017  1099.7111  0.180963 -387.039747 -387.030678 -387.029734 -387.072845  34.807 -2006.595569 -2019.569318 -2031.424218 -1864.739002
82644    gdb_82645              CC1C2OC3C1(C)C23O       2.35512    1.722210    1.329250   0.9018   74.85 -0.2225  0.0668  0.2893  1046.7925  0.157624 -422.959573 -422.950950 -422.950006 -422.992192  33.438 -1819.952430 -1831.428315 -1842.097223 -1690.910224
82645    gdb_82646              CC1C2OC3C1(O)C23O       2.41337    1.728890    1.345770   0.6832   67.43 -0.2167  0.0597  0.2765  1001.4826  0.134013 -458.878266 -458.869979 -458.869034 -458.910520  32.262 -1632.598323 -1642.507318 -1651.989606 -1516.442014
82646    gdb_82647              CC1C2OC3C2(C)C13O       1.98944    1.764020    1.555230   0.9386   74.66 -0.2135  0.0668  0.2803  1023.6637  0.157491 -422.959028 -422.950341 -422.949397 -422.991728  33.504 -1819.610438 -1831.046162 -1841.715070 -1690.619060
82647    gdb_82648              CC1N2CC3C1(C)C23C       2.27419    1.732320    1.336800   1.6807   86.27 -0.2138  0.0869  0.3007  1105.1268  0.193492 -367.155228 -367.146081 -367.145137 -367.188335  35.428 -2066.789998 -2080.603353 -2093.051249 -1918.201514
82648    gdb_82649              CC1N2CC3C1(O)C23C       2.33543    1.733010    1.356480   1.9377   79.06 -0.2129  0.0716  0.2845  1058.6734  0.170008 -403.076860 -403.068059 -403.067114 -403.109633  34.185 -1881.280140 -1893.532880 -1904.794157 -1745.597006
82649    gdb_82650              CN1C2CC3C2(C)C13C       2.32340    1.747430    1.348220   0.6905   86.85 -0.2008  0.0916  0.2925  1095.1793  0.193324 -367.157126 -367.148023 -367.147079 -367.190131  35.386 -2067.981010 -2081.821976 -2094.269872 -1919.328520
82650    gdb_82651              NC12C3OC1C(O)C23O       2.02998    1.818870    1.618990   2.6972   63.57 -0.2188  0.0402  0.2590   941.0447  0.123383 -474.923431 -474.915326 -474.914382 -474.955612  31.617 -1512.335596 -1521.469617 -1530.359537 -1402.510853
82651    gdb_82652              OC1C2CC3C1(O)C23O       2.38217    1.748480    1.360980   2.1043   68.00 -0.2279  0.0646  0.2926   985.8030  0.134879 -458.891730 -458.883528 -458.882583 -458.923791  32.363 -1641.047104 -1651.009437 -1660.491725 -1524.769686
82652    gdb_82653              OC1C2NC3C1(O)C23O       2.43685    1.756080    1.369780   3.2151   63.82 -0.2156  0.0597  0.2754   961.6403  0.124139 -474.928224 -474.920441 -474.919497 -474.959965  30.996 -1515.343246 -1524.679325 -1533.569245 -1405.242400
82653    gdb_82654              OC1C2OC3C1(O)C23O       2.45381    1.771030    1.369510   1.8342   59.87 -0.2230  0.0554  0.2784   945.6717  0.111165 -494.807761 -494.800029 -494.799085 -494.839506  30.412 -1452.022568 -1460.502097 -1468.799021 -1348.661796
82654    gdb_82655               CC1C2C3CN1C2C3=O       4.31893    1.347850    1.305300   3.3067   75.35 -0.2361 -0.0146  0.2215  1017.9539  0.149417 -401.902479 -401.895396 -401.894451 -401.933793  28.578 -1772.197113 -1783.750808 -1793.826093 -1648.969405
82655    gdb_82656               CC1C2CC3C1C2C3=O       4.13689    1.315800    1.270380   3.3799   78.91 -0.2313 -0.0008  0.2305  1054.3534  0.161258 -385.878311 -385.871096 -385.870152 -385.909767  29.295 -1905.635646 -1917.995691 -1928.664599 -1776.119671
82656    gdb_82657               CC1C2CC3N1C2C3=O       4.18419    1.361430    1.319090   3.6706   75.38 -0.2428 -0.0179  0.2249  1014.9692  0.149236 -401.908579 -401.901463 -401.900519 -401.939935  28.625 -1776.024918 -1787.557905 -1797.633817 -1652.823565
82657    gdb_82658               CC1C2OC3C1C2C3=O       4.37707    1.349290    1.300440   3.4080   71.84 -0.2273 -0.0171  0.2102  1007.0424  0.136713 -421.793855 -421.786809 -421.785865 -421.825197  28.067 -1716.305513 -1726.993874 -1736.476790 -1599.832940
82658    gdb_82659               CN1C2CC3C1C2C3=O       3.89241    1.416750    1.279880   2.5688   75.48 -0.2167 -0.0109  0.2058  1020.4379  0.149285 -401.904357 -401.897337 -401.896393 -401.935525  28.572 -1773.375575 -1784.968803 -1795.044715 -1650.056251
82659    gdb_82660               OC1C2CC3C1C2C3=O       4.22182    1.343520    1.297750   3.8849   71.82 -0.2333 -0.0005  0.2328   992.7383  0.137910 -421.807474 -421.800587 -421.799643 -421.838577  27.957 -1724.851559 -1735.639693 -1745.122609 -1608.229011
82660    gdb_82661               OC1C2OC3C1C2C3=O       4.47126    1.378930    1.323980   1.7696   64.45 -0.2364 -0.0236  0.2128   945.6398  0.113835 -457.723223 -457.716748 -457.715804 -457.754007  26.254 -1535.650065 -1544.919000 -1553.215924 -1431.942280
82661    gdb_82662               CC1C2C3CN1C3C2=O       2.51789    2.046950    1.445320   2.8919   75.09 -0.2373 -0.0168  0.2205   940.6856  0.149321 -401.903255 -401.896222 -401.895278 -401.934423  28.591 -1772.684060 -1784.269131 -1794.345043 -1649.364736
82662    gdb_82663             CC1C2CC3C2C(=O)C13       2.92108    1.658580    1.322730   3.2315   78.82 -0.2310 -0.0011  0.2300  1012.5364  0.161264 -385.876354 -385.869179 -385.868234 -385.907719  29.285 -1904.407611 -1916.792756 -1927.461037 -1774.834533
82663    gdb_82664             CC1C2CN3C2C(=O)C13       2.92847    1.702080    1.346830   3.5827   75.21 -0.2424 -0.0187  0.2237   986.2444  0.149273 -401.904162 -401.897064 -401.896120 -401.935494  28.594 -1773.253210 -1784.797493 -1794.873405 -1650.036798
82664    gdb_82665             CC1C2OC3C2C(=O)C13       3.08380    1.671320    1.341860   1.7047   71.09 -0.2367 -0.0170  0.2197   967.7662  0.136947 -421.796712 -421.789767 -421.788823 -421.827895  27.945 -1718.098307 -1728.850046 -1738.332962 -1601.525960
82665    gdb_82666             CN1C2CC3C2C(=O)C13       2.98359    1.728060    1.365190   3.6987   75.84 -0.2097 -0.0049  0.2048   974.8965  0.149170 -401.903820 -401.896758 -401.895814 -401.935057  28.642 -1773.038602 -1784.605476 -1794.681388 -1649.762577
82666    gdb_82667             OC1C2CC3C2C(=O)C13       3.07717    1.662570    1.347630   2.1520   71.73 -0.2351 -0.0060  0.2292   956.8824  0.137866 -421.803061 -421.796217 -421.795273 -421.834079  27.976 -1722.082361 -1732.897479 -1742.380395 -1605.406475
82667    gdb_82668             OC1C2CN3C2C(=O)C13       3.09665    1.704990    1.374110   2.6513   68.16 -0.2413 -0.0241  0.2172   930.0112  0.125867 -437.830476 -437.823714 -437.822770 -437.861448  27.281 -1590.681349 -1600.658742 -1609.548662 -1480.353972
82668    gdb_82669             OC1C2OC3C2C(=O)C13       3.23857    1.680140    1.369490   1.9304   63.82 -0.2461 -0.0249  0.2213   912.0142  0.114055 -457.724511 -457.718148 -457.717203 -457.755167  26.055 -1536.458297 -1545.797513 -1554.093809 -1432.670190
82669    gdb_82670               CC1C2CC3C2C13C#C       2.72920    1.570980    1.211140   0.9047   86.94 -0.2302  0.0427  0.2729  1083.9116  0.158937 -348.677245 -348.669189 -348.668245 -348.709407  32.361 -1916.140775 -1927.973712 -1938.642620 -1787.323845
82670    gdb_82671               CC1C2CC3C2C13C#N       2.72106    1.585330    1.217730   4.5071   80.94 -0.2674  0.0220  0.2894  1057.2137  0.148893 -364.785113 -364.777460 -364.776516 -364.817083  30.085 -1835.224744 -1846.421387 -1856.497299 -1712.664706
82671    gdb_82672               CC1C2CC3N2C13C#C       2.76277    1.596770    1.218040   1.9558   82.92 -0.2389  0.0232  0.2621  1062.8022  0.147461 -364.725276 -364.717335 -364.716391 -364.757400  31.365 -1797.676488 -1808.692409 -1818.768321 -1675.213087
82672    gdb_82673               CC1C2CC3N2C13C#N       2.75590    1.610140    1.224130   4.9165   76.99 -0.2680  0.0010  0.2690  1036.9304  0.137243 -380.830599 -380.823030 -380.822086 -380.862547  29.220 -1715.163447 -1725.523621 -1735.006537 -1598.966978
82673    gdb_82674               CC1C2CN3C2C13C#C       2.74290    1.616050    1.232340   2.1138   83.21 -0.2352  0.0335  0.2687  1055.2915  0.147066 -364.712522 -364.704568 -364.703623 -364.744660  31.493 -1789.673238 -1800.681001 -1810.756286 -1667.218622
82674    gdb_82675               CC1C2CN3C2C13C#N       2.73625    1.630590    1.239260   5.2844   77.26 -0.2638  0.0120  0.2758  1029.1446  0.136931 -380.818370 -380.810805 -380.809861 -380.850312  29.303 -1707.489640 -1717.852323 -1727.335239 -1591.289405
82675    gdb_82676               CC1C2NC3C2C13C#N       2.78762    1.593710    1.231280   4.6088   77.39 -0.2397  0.0160  0.2557  1031.3724  0.137281 -380.816563 -380.809023 -380.808078 -380.848452  29.462 -1706.355731 -1716.734102 -1726.216391 -1590.122239
82676    gdb_82677               CC1C2OC3C2C13C#C       2.84098    1.579670    1.229270   1.2895   79.42 -0.2275  0.0322  0.2597  1039.2896  0.134507 -384.592300 -384.584445 -384.583501 -384.624359  31.016 -1726.503790 -1736.685123 -1746.168039 -1610.737164
82677    gdb_82678               CC1C2OC3C2C13C#N       2.83364    1.593590    1.236040   3.6670   73.61 -0.2561  0.0106  0.2667  1012.8194  0.124389 -400.698890 -400.691432 -400.690487 -400.730761  28.771 -1644.785803 -1654.327077 -1663.216370 -1535.278580
82678    gdb_82679               CC1N2CC3C2C13C#C       2.85915    1.565400    1.218980   1.0119   83.31 -0.2242  0.0347  0.2589  1060.0335  0.147233 -364.704978 -364.697052 -364.696108 -364.737065  31.522 -1784.939310 -1795.964643 -1806.040555 -1662.452691
82679    gdb_82680               CC1N2CC3C2C13C#N       2.85108    1.578470    1.225150   3.2492   77.47 -0.2476  0.0130  0.2606  1033.6135  0.137065 -380.811638 -380.804095 -380.803150 -380.843550  29.322 -1703.265249 -1713.641738 -1723.124026 -1587.046190
82680    gdb_82681               CN1C2CC3C2C13C#C       2.90173    1.615480    1.260860   1.1353   83.64 -0.2103  0.0302  0.2405  1036.8543  0.146853 -364.706226 -364.698304 -364.697359 -364.738260  31.577 -1785.722442 -1796.750285 -1806.825569 -1663.202564
82681    gdb_82682               CN1C2CC3C2C13C#N       2.89133    1.631090    1.267720   4.5602   77.70 -0.2315  0.0083  0.2399  1010.8221  0.136725 -380.812246 -380.804712 -380.803768 -380.844094  29.374 -1703.646774 -1714.028911 -1723.511827 -1587.387554
82682    gdb_82683               NC1C2CC3N2C13C#N       2.81653    1.606110    1.227970   4.1619   73.76 -0.2596 -0.0014  0.2582  1012.5428  0.126502 -396.877171 -396.869744 -396.868800 -396.908943  28.828 -1595.783625 -1605.343725 -1614.233645 -1485.854088
82683    gdb_82684               NC1C2CN3C2C13C#N       2.79710    1.627390    1.245050   4.2165   73.94 -0.2549  0.0097  0.2647  1004.0352  0.126196 -396.865540 -396.858106 -396.857162 -396.897326  28.906 -1588.485068 -1598.040775 -1606.930695 -1478.564316
82684    gdb_82685               NC1C2NC3C2C13C#N       2.87279    1.585170    1.237470   3.9278   74.29 -0.2322  0.0138  0.2460  1005.8064  0.126842 -396.865670 -396.858412 -396.857468 -396.897232  28.802 -1588.566644 -1598.232793 -1607.122713 -1478.505330
82685    gdb_82686               NC1C2OC3C2C13C#N       2.91088    1.587070    1.240990   2.7324   70.51 -0.2447  0.0080  0.2527   988.3155  0.113887 -416.746901 -416.739698 -416.738754 -416.778475  28.167 -1526.308966 -1535.121075 -1543.417999 -1422.992747
82686    gdb_82687               OC1C2CC3C2C13C#C       2.85777    1.577740    1.233960   1.9252   80.04 -0.2327  0.0419  0.2746  1033.3355  0.135454 -384.605125 -384.597317 -384.596373 -384.637061  31.100 -1734.551593 -1744.762419 -1754.245335 -1618.707784
82687    gdb_82688               OC1C2CC3C2C13C#N       2.85238    1.592550    1.241840   5.1237   74.13 -0.2717  0.0208  0.2925  1006.0775  0.125322 -400.712661 -400.705208 -400.704264 -400.744488  28.875 -1653.427229 -1662.971641 -1671.861561 -1543.892396
82688    gdb_82689               OC1C2CC3N2C13C#C       2.90597    1.591970    1.233480   1.4490   76.11 -0.2462  0.0162  0.2624  1014.9066  0.123919 -400.652340 -400.644646 -400.643702 -400.684250  30.122 -1615.575259 -1624.968441 -1633.858361 -1506.092509
82689    gdb_82690               OC1C2CC3N2C13C#N       2.90181    1.604180    1.239460   3.7740   70.33 -0.2763 -0.0052  0.2711   989.1647  0.113706 -416.757230 -416.749925 -416.748981 -416.788934  27.960 -1532.790506 -1541.538609 -1549.835533 -1429.555863
82690    gdb_82691               OC1C2CN3C2C13C#C       2.87956    1.621650    1.256250   3.2903   76.35 -0.2372  0.0326  0.2699  1004.7747  0.123586 -400.639680 -400.631996 -400.631051 -400.671553  30.202 -1607.630995 -1617.030452 -1625.919745 -1498.125027
82691    gdb_82692               OC1C2CN3C2C13C#N       2.88603    1.626840    1.258220   4.3959   70.36 -0.2685  0.0064  0.2748   979.9009  0.113505 -416.746299 -416.739048 -416.738104 -416.777932  27.949 -1525.931206 -1534.713194 -1543.010118 -1422.652009
82692    gdb_82693               OC1C2NC3C2C13C#N       2.95743    1.583130    1.252100   5.5458   70.20 -0.2517  0.0106  0.2624   981.6078  0.114560 -416.748236 -416.741305 -416.740361 -416.779569  27.436 -1527.146690 -1536.129482 -1544.426406 -1423.679242
82693    gdb_82694               OC1C2OC3C2C13C#C       2.99241    1.573720    1.247460   1.9599   72.15 -0.2353  0.0265  0.2618   991.3566  0.111665 -420.522274 -420.514967 -420.514023 -420.553837  29.158 -1546.228612 -1554.976087 -1563.273011 -1443.265680
82694    gdb_82695               OC1C2OC3C2C13C#N       2.98452    1.587220    1.254030   4.1790   66.46 -0.2645  0.0043  0.2688   965.0971  0.101501 -436.627901 -436.620985 -436.620041 -436.659280  26.924 -1463.906333 -1472.009985 -1479.713913 -1367.205314
82695    gdb_82696               CC1C2CC3C2C13C=O       2.71443    1.548230    1.199430   3.0408   80.48 -0.2424 -0.0215  0.2208  1083.2099  0.159048 -385.855951 -385.847910 -385.846966 -385.888452  31.067 -1891.604545 -1903.446268 -1914.115176 -1762.744317
82696    gdb_82697               CC1C2CC3N2C13C=O       2.75211    1.571770    1.208390   3.8873   76.34 -0.2482 -0.0384  0.2099  1062.1792  0.147448 -401.901506 -401.893532 -401.892588 -401.934073  30.183 -1771.586546 -1782.581132 -1792.657044 -1649.145108
82697    gdb_82698               CC1C2CN3C2C13C=O       2.68888    1.652040    1.238010   3.2651   76.72 -0.2488 -0.0287  0.2201  1038.3891  0.147414 -401.893383 -401.885494 -401.884550 -401.925774  30.169 -1766.489291 -1777.537214 -1787.613126 -1643.937411
82698    gdb_82699               CC1C2OC3C2C13C=O       2.85780    1.557330    1.218180   2.5732   73.20 -0.2434 -0.0277  0.2157  1036.9753  0.134571 -421.770438 -421.762549 -421.761605 -421.802922  29.793 -1701.611135 -1711.770506 -1721.253422 -1585.855178
82699    gdb_82700               CC1N2CC3C2C13C=O       2.87295    1.532910    1.206350   1.8174   76.69 -0.2323 -0.0305  0.2018  1059.7584  0.147174 -401.882352 -401.874373 -401.873429 -401.914904  30.347 -1759.567239 -1770.558687 -1780.634599 -1637.116388
82700    gdb_82701               CN1C2CC3C2C13C=O       2.83012    1.606320    1.246590   2.9289   77.19 -0.2223 -0.0275  0.1948  1036.6277  0.147056 -401.885930 -401.878028 -401.877084 -401.918277  30.293 -1761.812466 -1772.852232 -1782.928144 -1639.232976
82701    gdb_82702               OC1C2CC3C2C13C=O       2.79436    1.553600    1.212240   2.5040   73.05 -0.2463 -0.0277  0.2186  1034.1084  0.135745 -421.785000 -421.777261 -421.776317 -421.817250  29.731 -1710.748921 -1721.002418 -1730.485334 -1594.846126
82702    gdb_82703               OC1C2CC3N2C13C=O       2.86201    1.584450    1.230830   4.2991   69.67 -0.2513 -0.0391  0.2122  1008.9703  0.124024 -437.828321 -437.820646 -437.819701 -437.860585  28.873 -1589.329067 -1598.733545 -1607.622837 -1479.812432
82703    gdb_82704               OC1C2CN3C2C13C=O       2.81291    1.676380    1.270340   2.4200   69.64 -0.2554 -0.0363  0.2190   982.6932  0.124180 -437.822274 -437.814751 -437.813807 -437.854359  28.679 -1585.534520 -1595.034379 -1603.924299 -1475.905561
82704    gdb_82705               OC1C2OC3C2C13C=O       2.99920    1.552980    1.235140   1.9513   65.65 -0.2526 -0.0341  0.2186   986.6603  0.111694 -457.700398 -457.693017 -457.692073 -457.732509  27.943 -1521.327172 -1530.027584 -1538.324508 -1418.452092
82705    gdb_82706             CC1C2C3C(CN13)C2=O       2.43430    1.938860    1.527950   1.5721   74.67 -0.2243 -0.0239  0.2004   939.5571  0.148642 -401.903720 -401.896431 -401.895486 -401.935301  28.998 -1772.975851 -1784.400280 -1794.475565 -1649.915689
82706    gdb_82707               CC1C2CC3C2C1C3=O       2.32713    1.922810    1.487940   3.1238   78.28 -0.2333 -0.0144  0.2188   973.7644  0.160393 -385.872508 -385.865070 -385.864126 -385.904226  29.813 -1901.994212 -1914.214322 -1924.883230 -1772.642644
82707    gdb_82708               CC1C2CC3C2N1C3=O       2.29639    2.175770    1.590290   3.9296   74.58 -0.2286 -0.0049  0.2237   915.1833  0.149289 -401.922112 -401.914954 -401.914010 -401.953444  28.626 -1784.516997 -1796.023629 -1806.099541 -1661.300585
82708    gdb_82709               CC1C2CC3N2C1C3=O       2.35266    1.959110    1.503280   2.7515   74.48 -0.2439 -0.0305  0.2135   951.3047  0.148814 -401.911925 -401.904586 -401.903641 -401.943603  28.924 -1778.124563 -1789.517616 -1799.592901 -1655.125269
82709    gdb_82710               CC1C2CN3C2C1C3=O       2.32430    2.089510    1.601460   4.0290   74.50 -0.2311 -0.0060  0.2251   918.5001  0.149321 -401.920456 -401.913295 -401.912351 -401.951830  28.565 -1783.477842 -1794.982592 -1805.058504 -1660.287785
82710    gdb_82711               CC1C2NC3C2N1C3=O       2.35902    2.173240    1.617750   4.4807   71.17 -0.2313 -0.0142  0.2171   891.3204  0.137381 -417.952512 -417.945391 -417.944447 -417.983845  28.255 -1654.989099 -1665.629769 -1675.112685 -1538.150688
82711    gdb_82712               CC1C2OC3C2C1C3=O       2.44132    1.938120    1.526690   3.3871   71.29 -0.2313 -0.0306  0.2007   928.3434  0.136251 -421.789855 -421.782618 -421.781674 -421.821506  28.299 -1713.795477 -1724.363984 -1733.846900 -1597.516805
82712    gdb_82713               CC1C2OC3C2N1C3=N       2.39053    2.166010    1.622530   2.6022   72.89 -0.2256 -0.0100  0.2156   891.6581  0.137050 -417.935391 -417.928293 -417.927349 -417.966734  28.098 -1644.245517 -1654.900620 -1664.383536 -1527.413382
82713    gdb_82714               CC1C2OC3C2N1C3=O       2.38665    2.211020    1.639630   3.5752   67.83 -0.2347 -0.0264  0.2083   869.1046  0.124803 -437.835643 -437.828654 -437.827709 -437.866953  27.240 -1593.923688 -1603.758637 -1612.647929 -1483.808409
82714    gdb_82715               CN1C2CC3C2C1C3=O       2.41457    1.979960    1.531010   2.6236   75.61 -0.2077 -0.0218  0.1860   936.7243  0.148379 -401.906475 -401.899071 -401.898127 -401.938258  29.050 -1774.704639 -1786.056904 -1796.132816 -1651.771233
82715    gdb_82716               CN1C2CN3C2C1C3=O       2.39994    2.178080    1.665010   3.3250   72.08 -0.2164 -0.0132  0.2033   878.0253  0.137426 -417.953272 -417.946235 -417.945290 -417.984541  27.695 -1655.466006 -1666.159387 -1675.641675 -1538.587435
82716    gdb_82717               OC1C2CC3C2C1C3=O       2.43008    1.932410    1.529770   2.9985   71.34 -0.2351 -0.0149  0.2201   920.3250  0.136906 -421.799507 -421.792335 -421.791391 -421.831011  28.532 -1719.852194 -1730.461489 -1739.944405 -1603.481278
82717    gdb_82718               OC1C2CC3N2C1C3=O       2.45547    1.971970    1.551250   2.4212   67.74 -0.2438 -0.0314  0.2124   896.9443  0.125240 -437.836977 -437.829908 -437.828963 -437.868428  27.673 -1594.760785 -1604.545533 -1613.434826 -1484.733985
82718    gdb_82719               OC1C2CN3C2C1C3=O       2.42258    2.103820    1.650430   4.0381   67.68 -0.2318 -0.0070  0.2247   865.9531  0.125654 -437.846911 -437.839933 -437.838988 -437.878236  27.363 -1600.994460 -1610.836311 -1619.725603 -1490.888593
82719    gdb_82720               OC1C2OC3C2C1C3=O       2.54845    1.942430    1.566480   3.5538   64.21 -0.2423 -0.0394  0.2029   875.8706  0.113228 -457.717335 -457.710603 -457.709659 -457.748552  26.565 -1531.955292 -1541.062958 -1549.359882 -1428.519218
82720    gdb_82721             CC1C2CC3C(N23)C1=O       2.66440    1.868090    1.370120   2.5018   74.57 -0.2427 -0.0216  0.2211   971.6571  0.149191 -401.940140 -401.932817 -401.931873 -401.971751  29.005 -1795.829729 -1807.232823 -1817.308735 -1672.788392
82721    gdb_82722               CC1C2CC3C2C3C1=O       2.62084    1.844380    1.355640   3.2570   78.20 -0.2298 -0.0077  0.2221   994.9574  0.160911 -385.897538 -385.890147 -385.889203 -385.929141  29.833 -1917.700762 -1929.950365 -1940.619273 -1788.277031
82722    gdb_82723               CC1C2CC3C2N3C1=O       2.68768    1.908310    1.431550   4.0455   74.12 -0.2451 -0.0078  0.2373   951.0360  0.149010 -401.941714 -401.934464 -401.933520 -401.973221  28.919 -1796.817428 -1808.266330 -1818.342242 -1673.710830
82723    gdb_82724               CC1C2CN3C2C3C1=O       2.67993    1.864360    1.369910   3.2834   74.78 -0.2385 -0.0252  0.2133   969.6635  0.149164 -401.930749 -401.923479 -401.922535 -401.962276  28.965 -1789.936792 -1801.373144 -1811.449056 -1666.842744
82724    gdb_82725               CC1C2OC3C2C3C1=O       2.67703    1.929210    1.396270   3.3093   70.97 -0.2377 -0.0135  0.2242   942.5011  0.136498 -421.814211 -421.807058 -421.806114 -421.845665  28.444 -1729.079087 -1739.700304 -1749.183220 -1612.676795
82725    gdb_82726               CC1N2CC3C2C3C1=O       2.65826    1.920720    1.390620   2.4289   74.86 -0.2177 -0.0142  0.2035   959.8053  0.149107 -401.927679 -401.920422 -401.919478 -401.959164  29.029 -1788.010339 -1799.454849 -1809.530761 -1664.889936
82726    gdb_82727               CN1C2CC3C2C3C1=O       2.82035    1.858330    1.373740   3.8644   75.41 -0.2288  0.0256  0.2544   965.9287  0.149936 -401.959305 -401.952027 -401.951083 -401.990893  28.721 -1807.855939 -1819.287270 -1829.363183 -1684.800169
82727    gdb_82728               CN1C2CC3C2N3C1=O       2.85313    1.935780    1.437280   4.8173   71.45 -0.2370  0.0223  0.2593   926.1726  0.137914 -417.998898 -417.991742 -417.990798 -418.030421  27.858 -1684.096732 -1694.715439 -1704.198355 -1567.377547
82728    gdb_82729               CN1C2CN3C2C3C1=O       2.88768    1.873150    1.385670   3.9077   71.91 -0.2381  0.0065  0.2446   941.9836  0.138040 -417.991737 -417.984541 -417.983597 -418.023312  27.946 -1679.603140 -1690.196747 -1699.679663 -1562.916586
82729    gdb_82730             OC1C2CC3C(N23)C1=O       2.77763    1.903320    1.423310   1.7021   67.58 -0.2554 -0.0348  0.2206   910.1886  0.125821 -437.863463 -437.856566 -437.855621 -437.894678  27.439 -1611.380989 -1621.273668 -1630.162960 -1501.206096
82730    gdb_82731               OC1C2CC3C2C3C1=O       2.73653    1.880030    1.411550   3.0526   71.07 -0.2438 -0.0212  0.2226   931.8114  0.137616 -421.822943 -421.816002 -421.815058 -421.854128  28.199 -1734.558495 -1745.312745 -1754.795661 -1617.987403
82731    gdb_82732               OC1C2CC3C2N3C1=O       2.79958    1.949200    1.489330   3.1781   66.94 -0.2558 -0.0214  0.2344   889.1003  0.125815 -437.866700 -437.859919 -437.858975 -437.897752  27.257 -1613.412235 -1623.377706 -1632.267626 -1503.135059
82732    gdb_82733               OC1C2CN3C2C3C1=O       2.79589    1.902850    1.424760   2.4305   67.87 -0.2469 -0.0386  0.2083   907.2266  0.125792 -437.855577 -437.848727 -437.847783 -437.886728  27.383 -1606.432453 -1616.354625 -1625.244545 -1496.217399
82733    gdb_82734               OC1C2OC3C2C3C1=O       2.69132    1.984080    1.427880   4.1316   63.67 -0.2359 -0.0247  0.2112   891.2635  0.113133 -457.733816 -457.726971 -457.726027 -457.765178  27.044 -1542.297268 -1551.334025 -1559.630949 -1438.952183
82734    gdb_82735               CC1C2CC3C2C=CC13       2.77937    1.899450    1.501320   0.2212   85.79 -0.2250  0.0196  0.2445   972.5585  0.186309 -349.946552 -349.939699 -349.938755 -349.977226  29.760 -2084.790721 -2099.155657 -2111.010557 -1941.669096
82735    gdb_82736               CC1C2OC3C2C=CC13       2.93737    1.915750    1.526380   1.5455   78.20 -0.2304  0.0078  0.2382   928.8294  0.162042 -385.870132 -385.863480 -385.862536 -385.900681  28.402 -1900.503250 -1913.216583 -1923.885491 -1770.418125
82736    gdb_82737               OC1C2CC3C2C=CC13       2.89100    1.923730    1.536730   1.1864   78.44 -0.2262  0.0147  0.2409   916.2331  0.162897 -385.873338 -385.866802 -385.865858 -385.903701  28.450 -1902.515044 -1915.301168 -1925.970076 -1772.313202
82737    gdb_82738               OC1C2CN3C2C=CC13       2.98837    1.944050    1.567750   1.9582   74.52 -0.2130  0.0056  0.2185   889.7196  0.151062 -401.903497 -401.897046 -401.896102 -401.933818  27.724 -1772.835917 -1784.786198 -1794.862110 -1648.985093
82738    gdb_82739               OC1C2OC3C2C=CC13       3.04803    1.944700    1.563570   2.0849   70.57 -0.2283  0.0004  0.2287   872.5948  0.139135 -421.798092 -421.791979 -421.791035 -421.828181  26.557 -1718.964269 -1730.238096 -1739.721012 -1601.705427
82739    gdb_82740              CC12CC3C(CC13)C2O       2.23183    2.105350    1.532820   1.2028   81.60 -0.2552  0.0767  0.3319   976.3599  0.184274 -387.061637 -387.053945 -387.053001 -387.093053  32.100 -2020.331741 -2034.169570 -2046.024470 -1877.419704
82740    gdb_82741              CC12CC3C(CN13)C2O       2.27852    2.144280    1.581590   2.4927   77.90 -0.2237  0.0713  0.2950   944.7942  0.172400 -403.097998 -403.090374 -403.089430 -403.129400  31.431 -1894.544425 -1907.535744 -1918.797648 -1758.000976
82741    gdb_82742              CC12CC3C(OC13)C2O       2.25454    2.186200    1.558570   2.1392   73.49 -0.2388  0.0704  0.3091   932.4415  0.160735 -422.988477 -422.981259 -422.980314 -423.019588  30.085 -1838.089950 -1850.447485 -1861.115765 -1708.101461
82742    gdb_82743              CC12CN3C(CC13)C2O       2.28787    2.117570    1.541750   1.4138   77.64 -0.2201  0.0647  0.2848   954.1175  0.172594 -403.095194 -403.087567 -403.086622 -403.126619  31.356 -1892.784890 -1905.774326 -1917.035602 -1756.255874
82743    gdb_82744              CC12NC3C(NC13)C2O       2.26899    2.182860    1.551520   2.3303   74.12 -0.2258  0.0598  0.2856   930.4576  0.161735 -419.148045 -419.140642 -419.139698 -419.179303  30.509 -1777.345196 -1789.586015 -1800.254923 -1647.088761
82744    gdb_82745              CC12NC3C(OC13)C2O       2.27579    2.219170    1.565600   1.2739   69.87 -0.2261  0.0569  0.2830   910.7212  0.149250 -439.030315 -439.023212 -439.022268 -439.061372  29.395 -1715.739500 -1727.280018 -1737.355930 -1592.094499
82745    gdb_82746              CC12OC3C(CC13)C2O       2.25835    2.178970    1.551840   1.7313   73.87 -0.2341  0.0661  0.3002   935.2878  0.160011 -422.986516 -422.978998 -422.978054 -423.017876  30.834 -1836.859405 -1849.028687 -1859.697595 -1707.027165
82746    gdb_82747              CC12OC3C(NC13)C2O       2.28887    2.207720    1.561140   1.6523   70.21 -0.2271  0.0540  0.2811   912.3762  0.148795 -439.029008 -439.021644 -439.020699 -439.060289  29.959 -1714.919346 -1726.296084 -1736.371369 -1591.414907
82747    gdb_82748              CC12OC3C(OC13)C2O       2.32014    2.219640    1.573680   1.2476   66.12 -0.2348  0.0497  0.2845   893.1862  0.136205 -458.910090 -458.903019 -458.902075 -458.941179  28.875 -1652.568169 -1663.240215 -1672.723131 -1535.680813
82748    gdb_82749                CC1C2CC3C2CC13C       2.16287    2.048840    1.491950   0.0723   88.60 -0.2637  0.0905  0.3542  1033.0348  0.207851 -351.133244 -351.125356 -351.124412 -351.164806  33.287 -2201.599011 -2217.091581 -2230.132473 -2045.663652
82749    gdb_82750                CC1C2CC3C2CC13O       2.23193    2.076980    1.516480   1.2714   81.34 -0.2505  0.0780  0.3285   982.8960  0.184260 -387.060728 -387.053064 -387.052120 -387.092169  32.132 -2019.761336 -2033.616734 -2045.471635 -1876.864986
82750    gdb_82751                CC1C2CC3C2OC13C       2.17547    2.137830    1.507940   1.5186   80.87 -0.2326  0.0836  0.3162   991.5870  0.183459 -387.059761 -387.051952 -387.051008 -387.091424  32.124 -2019.154535 -2032.918944 -2044.773845 -1876.397492
82751    gdb_82752                CC1C2CC3N2CC13C       2.21464    2.064510    1.500330   1.7250   84.68 -0.2203  0.0807  0.3010  1010.3649  0.196087 -367.168025 -367.160137 -367.159192 -367.199717  32.589 -2074.820230 -2089.423620 -2101.870888 -1925.343822
82752    gdb_82753                CC1C2CC3N2CC13O       2.28699    2.087130    1.525650   0.9103   77.57 -0.2253  0.0687  0.2939   960.6053  0.172736 -403.095274 -403.087721 -403.086777 -403.126673  31.274 -1892.835090 -1905.870962 -1917.132866 -1756.289759
82753    gdb_82754                CC1C2NC3C2OC13C       2.19511    2.176420    1.525570   0.9317   77.50 -0.2244  0.0756  0.3000   967.2965  0.171940 -403.097535 -403.089851 -403.088907 -403.129088  31.452 -1894.253888 -1907.207556 -1918.469461 -1757.805194
82754    gdb_82755                CC1C2OC3C2CC13C       2.19882    2.120630    1.518090   1.5856   80.94 -0.2336  0.0882  0.3218   988.2164  0.183561 -387.058254 -387.050507 -387.049563 -387.089795  31.982 -2018.208879 -2032.012194 -2043.867094 -1875.375280
82755    gdb_82756                CC1C2OC3C2CC13O       2.26913    2.148820    1.540400   2.2066   73.67 -0.2280  0.0692  0.2972   939.0324  0.160031 -422.983641 -422.976172 -422.975228 -423.014947  30.788 -1835.055317 -1847.255347 -1857.924255 -1705.189192
82756    gdb_82757                CC1C2OC3C2NC13C       2.20089    2.172570    1.524820   1.5524   77.35 -0.2278  0.0759  0.3037   966.1479  0.172157 -403.101693 -403.094050 -403.093106 -403.133215  31.270 -1896.863071 -1909.842467 -1921.104371 -1760.394923
82757    gdb_82758                CC1C2OC3C2OC13C       2.22745    2.191190    1.532190   0.5427   73.53 -0.2368  0.0704  0.3072   948.2119  0.159153 -422.982632 -422.975033 -422.974089 -423.014166  30.731 -1834.422160 -1846.540614 -1857.209522 -1704.699107
82758    gdb_82759                OC1C2CC3C2CC13O       2.31302    2.139140    1.558180   2.4036   74.09 -0.2436  0.0626  0.3062   925.0692  0.160893 -422.990515 -422.983208 -422.982264 -423.021609  30.706 -1839.368814 -1851.670500 -1862.339408 -1709.369657
82759    gdb_82760                OC1C2CC3N2CC13O       2.36108    2.154570    1.573920   2.1997   70.20 -0.2313  0.0562  0.2876   901.9126  0.149371 -439.023651 -439.016460 -439.015516 -439.054652  29.865 -1711.557780 -1723.043078 -1733.118990 -1587.877639
82760    gdb_82761                OC1C2OC3C2CC13O       2.34258    2.229590    1.587630   1.6421   65.99 -0.2333  0.0625  0.2959   879.2643  0.137687 -458.916091 -458.909439 -458.908495 -458.946659  28.289 -1656.333851 -1667.268823 -1676.751739 -1539.119562
82761    gdb_82762                CC1C2CC3C2CCC13       2.59233    1.816220    1.456170   0.1271   87.78 -0.2752  0.0921  0.3673  1032.3759  0.210307 -351.163859 -351.156643 -351.155699 -351.194918  31.083 -2220.810199 -2236.724455 -2249.765347 -2064.559203
82762    gdb_82763                CC1C2CC3C2COC13       2.68265    1.861580    1.479060   1.5655   80.51 -0.2330  0.0924  0.3254   984.8106  0.186342 -387.084009 -387.077025 -387.076081 -387.114958  29.565 -2034.370373 -2048.652478 -2060.507378 -1891.165289
82763    gdb_82764                CC1C2CC3C2OCC13       2.69686    1.852570    1.486110   1.4411   80.45 -0.2335  0.0933  0.3268   982.6756  0.186357 -387.085984 -387.079043 -387.078098 -387.116873  29.506 -2035.609703 -2049.918791 -2061.773063 -1892.366969
82764    gdb_82765                CC1C2OC3C2CCC13       2.72933    1.827400    1.477810   1.7832   80.03 -0.2356  0.0861  0.3217   988.9098  0.186061 -387.086274 -387.079242 -387.078298 -387.117243  29.766 -2035.791681 -2050.043665 -2061.898565 -1892.599147
82765    gdb_82766                CC1C2OC3C2COC13       2.82614    1.873710    1.501760   1.1949   72.95 -0.2308  0.0828  0.3136   941.5378  0.162025 -423.004310 -422.997514 -422.996570 -423.035148  28.250 -1848.025300 -1860.647644 -1871.316552 -1717.865501
82766    gdb_82767                CC1C2OC3C2OCC13       2.84055    1.862520    1.506240   1.2094   72.92 -0.2456  0.0781  0.3237   940.4045  0.162007 -423.006809 -423.000038 -422.999094 -423.037630  28.193 -1849.593445 -1862.231476 -1872.900384 -1719.422978
82767    gdb_82768                CN1C2CC3C2OCC13       2.74949    1.946740    1.537980   2.0216   77.69 -0.2050  0.0906  0.2956   944.2852  0.174137 -403.115866 -403.108987 -403.108043 -403.146712  28.900 -1905.756756 -1919.215569 -1930.477473 -1768.864412
82768    gdb_82769                OC1C2CC3C2CCC13       2.70645    1.828660    1.482130   1.3812   80.55 -0.2530  0.0819  0.3349   977.3887  0.186816 -387.090573 -387.083636 -387.082692 -387.121377  29.845 -2038.489342 -2052.800940 -2064.655840 -1895.193269
82769    gdb_82770                OC1C2CC3C2COC13       2.80402    1.875620    1.507040   0.4519   73.28 -0.2310  0.0761  0.3071   929.6715  0.162838 -423.010555 -423.003863 -423.002919 -423.041209  28.319 -1851.944094 -1864.631698 -1875.300606 -1721.668833
82770    gdb_82771                OC1C2CC3C2OCC13       2.81861    1.864740    1.512500   1.5739   73.30 -0.2378  0.0756  0.3134   928.0397  0.162808 -423.012275 -423.005595 -423.004651 -423.042927  28.294 -1853.023409 -1865.718544 -1876.387452 -1722.746893
82771    gdb_82772                OC1C2OC3C2CCC13       2.84434    1.842850    1.504290   2.4064   72.53 -0.2398  0.0717  0.3115   934.3857  0.163142 -423.014256 -423.007724 -423.006780 -423.044817  27.991 -1854.266505 -1867.054511 -1877.723419 -1723.932885
82772    gdb_82773                OC1C2OC3C2COC13       2.95028    1.889700    1.530090   2.3217   65.43 -0.2312  0.0615  0.2927   887.0691  0.138956 -458.930962 -458.924659 -458.923714 -458.961382  26.526 -1665.665537 -1676.819510 -1686.301798 -1548.358377
82773    gdb_82774                OC1C2OC3C2OCC13       2.96576    1.877220    1.532580   1.4381   65.52 -0.2493  0.0608  0.3101   886.2403  0.138970 -458.933937 -458.927653 -458.926709 -458.964353  26.471 -1667.532376 -1678.698272 -1688.181188 -1550.222706
82774    gdb_82775            CC1C2C3C4C(CN13)N24       3.03353    1.927510    1.799610   0.3284   76.79 -0.2041  0.0704  0.2745   873.8387  0.162476 -381.991620 -381.985119 -381.984174 -382.022072  27.683 -1815.862954 -1828.670413 -1839.338693 -1685.356770
82775    gdb_82776              CC1C2CC3C4C1C2N34       3.46141    1.690650    1.459260   1.7597   80.17 -0.2225  0.0767  0.2993   968.9774  0.174271 -365.969074 -365.962367 -365.961423 -365.999751  28.462 -1950.319307 -1963.886679 -1975.148583 -1813.576939
82776    gdb_82777              CC1C2CC3C4C2C1N34       2.94397    1.856230    1.730040   1.7553   80.14 -0.2178  0.0817  0.2996   912.0740  0.174094 -365.960941 -365.954220 -365.953276 -365.991633  28.597 -1945.215777 -1958.774364 -1970.036268 -1808.482821
82777    gdb_82778              CC1C2CC3C4C3C2C14       2.90179    1.821260    1.687720   0.1434   83.78 -0.2355  0.0879  0.3234   939.4342  0.185859 -349.923375 -349.916564 -349.915619 -349.954123  29.370 -2070.246945 -2084.638236 -2096.492509 -1927.171755
82778    gdb_82779              CC1C2CC3C4C3N2C14       2.97348    1.859550    1.718560   1.5897   80.00 -0.2180  0.0816  0.2997   912.5333  0.174409 -365.962429 -365.955765 -365.954821 -365.993091  28.374 -1946.149510 -1959.743865 -1971.005769 -1809.397729
82779    gdb_82780              CC1C2CN3C4C3C2C14       3.01394    1.823100    1.710360   1.4688   80.16 -0.2294  0.0796  0.3090   915.6755  0.174169 -365.961222 -365.954550 -365.953606 -365.991892  28.431 -1945.392107 -1958.981442 -1970.243346 -1808.645345
82780    gdb_82781              CC1C2OC3C4C3C2C14       3.03936    1.886540    1.749360   1.3784   76.38 -0.2241  0.0834  0.3075   887.6364  0.161651 -385.844526 -385.837932 -385.836988 -385.875155  27.933 -1884.435255 -1897.184983 -1907.853891 -1754.400330
82781    gdb_82782              CC1C2OC3C4C3N1C24       3.05646    1.978670    1.832960   0.5649   72.80 -0.2029  0.0737  0.2766   849.0502  0.149859 -401.878392 -401.871907 -401.870963 -401.908958  27.085 -1757.082303 -1769.011249 -1779.087161 -1633.385219
82782    gdb_82783              CN1C2CC3C4C1C2N34       3.53958    1.763130    1.522010   1.2709   77.16 -0.2061  0.0683  0.2744   928.0161  0.162298 -381.999027 -381.992457 -381.991512 -382.029585  27.707 -1820.510913 -1833.275074 -1843.943354 -1690.071245
82783    gdb_82784              CN1C2CN3C4C3C1C24       3.10731    1.900490    1.774560   0.6343   76.99 -0.2003  0.0724  0.2728   876.1816  0.162419 -381.997500 -381.991006 -381.990062 -382.027983  27.501 -1819.552707 -1832.364558 -1843.033466 -1689.065975
82784    gdb_82785              OC1C2CC3C4C1C2N34       3.51798    1.719100    1.478120   2.3912   72.94 -0.2260  0.0725  0.2984   914.7412  0.150692 -401.892597 -401.886164 -401.885219 -401.923045  27.239 -1765.996069 -1777.957645 -1788.032930 -1642.224938
82785    gdb_82786              OC1C2CC3C4C2C1N34       3.01328    1.897150    1.764230   3.0130   73.19 -0.2190  0.0642  0.2832   861.2062  0.150745 -401.886662 -401.880260 -401.879316 -401.917064  27.223 -1762.271803 -1774.252832 -1784.328744 -1638.471807
82786    gdb_82787              OC1C2CC3C4C3C2C14       2.95555    1.869930    1.731000   1.2278   76.71 -0.2369  0.0736  0.3106   885.8332  0.162652 -385.850462 -385.843991 -385.843047 -385.880886  27.955 -1888.160148 -1900.987060 -1911.655968 -1757.996584
82787    gdb_82788              OC1C2CC3C4C3N2C14       3.02678    1.912310    1.767390   1.3409   73.05 -0.2223  0.0629  0.2852   858.5072  0.150938 -401.888035 -401.881653 -401.880709 -401.918441  27.092 -1763.133373 -1775.126952 -1785.202864 -1639.335887
82788    gdb_82789              OC1C2CN3C4C3C2C14       3.06662    1.877610    1.761180   2.4647   73.14 -0.2310  0.0673  0.2983   860.4656  0.150889 -401.888772 -401.882439 -401.881494 -401.919112  27.043 -1763.595847 -1775.620174 -1785.695459 -1639.756946
82789    gdb_82790              OC1C2OC3C4C3C2C14       3.09433    1.951060    1.800740   2.2834   68.66 -0.2313  0.0796  0.3109   830.5997  0.138723 -421.772878 -421.766803 -421.765859 -421.803012  26.201 -1703.142257 -1714.439929 -1723.922845 -1585.911653
82790    gdb_82791               CC1C2CC3C=CC1C23       2.47469    1.950100    1.594910   0.1955   85.54 -0.2260  0.0206  0.2465   966.7087  0.185552 -349.942672 -349.935507 -349.934563 -349.973782  30.215 -2082.355986 -2096.525139 -2108.380039 -1939.507955
82791    gdb_82792               CC1C2CC3C=CC1N23       2.54386    1.985780    1.619550   1.6594   81.72 -0.2064  0.0116  0.2180   940.3781  0.174016 -365.983818 -365.976762 -365.975818 -366.014889  29.294 -1959.571300 -1972.919671 -1984.181575 -1823.076170
82792    gdb_82793               CC1C2OC3C=CC1C23       2.55826    2.017830    1.670880   1.7238   78.06 -0.2314  0.0004  0.2318   912.1708  0.161520 -385.867139 -385.860178 -385.859234 -385.898169  28.684 -1898.625116 -1911.144548 -1921.813456 -1768.841822
82793    gdb_82794               OC1C2CC3C=CC1C23       2.48107    2.041360    1.656550   1.6211   78.03 -0.2336  0.0086  0.2422   906.8520  0.162413 -385.871341 -385.864571 -385.863627 -385.902138  28.676 -1901.261909 -1913.901195 -1924.570103 -1771.332405
82794    gdb_82795               OC1C2CC3C=CC1N23       2.54487    2.083910    1.685670   1.6453   74.31 -0.2158 -0.0013  0.2145   880.3078  0.150786 -401.910818 -401.904162 -401.903218 -401.941557  27.771 -1777.429910 -1789.251552 -1799.327464 -1653.841385
82795    gdb_82796               OC1C2OC3C=CC1C23       2.58144    2.115060    1.757790   2.2553   70.48 -0.2340 -0.0074  0.2266   849.3323  0.138630 -421.796184 -421.789775 -421.788831 -421.826692  26.877 -1717.766982 -1728.855066 -1738.337982 -1600.771066
82796    gdb_82797               CC1C2CC3C=CC2C13       3.60061    1.558930    1.454550   0.2731   85.75 -0.2261  0.0209  0.2470   999.7836  0.186321 -349.948570 -349.941677 -349.940732 -349.979347  29.733 -2086.057034 -2100.396870 -2112.251142 -1943.000042
82797    gdb_82798               CC1C2OC3C=CC2C13       3.79787    1.614600    1.495480   1.3463   78.77 -0.2379  0.0079  0.2458   949.9619  0.161794 -385.871933 -385.865193 -385.864249 -385.902604  28.542 -1901.633394 -1914.291506 -1924.960414 -1771.624824
82798    gdb_82799               OC1C2CC3C=CC2C13       3.65452    1.604360    1.491990   1.4031   78.42 -0.2262  0.0207  0.2469   939.2102  0.162993 -385.877128 -385.870573 -385.869629 -385.907543  28.400 -1904.893303 -1917.667504 -1928.336412 -1774.724091
82799    gdb_82800               OC1C2OC3C=CC2C13       3.86081    1.660690    1.529540   1.8000   70.83 -0.2376 -0.0004  0.2373   889.7883  0.138883 -421.800604 -421.794412 -421.793468 -421.830755  26.769 -1720.540572 -1731.764825 -1741.247741 -1603.320636
82800    gdb_82801              CC1C2C3CC(CN12)O3       2.92466    1.587660    1.549480   2.6445   77.35 -0.2130  0.0746  0.2875   982.8282  0.173411 -403.092494 -403.085088 -403.084144 -403.124222  30.073 -1891.090615 -1904.218731 -1915.480635 -1754.751735
82801    gdb_82802              CC1C2CC3CC(C3)C12       2.76208    1.520270    1.478320   0.0881   88.00 -0.2469  0.0787  0.3256  1064.1948  0.209668 -351.136694 -351.129038 -351.128094 -351.168366  32.155 -2203.763917 -2219.402069 -2232.442961 -2047.897584
82802    gdb_82803              CC1C2CC3CC(O3)C12       2.84318    1.544220    1.501930   1.7348   80.35 -0.2361  0.0743  0.3104  1018.9110  0.185654 -387.059852 -387.052406 -387.051462 -387.091411  30.750 -2019.211638 -2033.203834 -2045.058734 -1876.389334
82803    gdb_82804              CC1C2OC3CC(C3)C12       2.89053    1.577400    1.555930   1.2908   81.11 -0.2302  0.0802  0.3104  1003.3552  0.185387 -387.053265 -387.045913 -387.044969 -387.084605  30.758 -2015.078236 -2029.129418 -2040.984318 -1872.118508
82804    gdb_82805              CC1C2OC3CN(C3)C12       2.95469    1.624620    1.591310   0.1782   77.76 -0.2067  0.0795  0.2862   970.3715  0.173605 -403.076386 -403.069205 -403.068260 -403.107561  29.928 -1880.982700 -1894.252006 -1905.513282 -1744.296807
82805    gdb_82806              CN1C2CC3CC(O3)C12       2.91124    1.598530    1.541690   1.7923   77.24 -0.2172  0.0696  0.2868   980.4242  0.173406 -403.090871 -403.083529 -403.082585 -403.122274  30.040 -1890.072168 -1903.240445 -1914.502349 -1753.529347
82806    gdb_82807              OC1C2CC3CC(C3)C12       2.80086    1.586070    1.534020   1.3892   80.83 -0.2437  0.0681  0.3119   999.0990  0.186111 -387.064305 -387.057018 -387.056074 -387.095506  30.817 -2022.005935 -2036.097905 -2047.952805 -1878.958984
82807    gdb_82808              OC1C2CC3CC(O3)C12       2.88234    1.613480    1.560500   2.2761   73.18 -0.2360  0.0625  0.2986   953.8486  0.162049 -422.987884 -422.980785 -422.979841 -423.019016  29.432 -1837.717837 -1850.150046 -1860.818954 -1707.742526
82808    gdb_82809              OC1C2OC3CC(C3)C12       2.94208    1.652120    1.634600   1.7269   73.46 -0.2318  0.0745  0.3063   933.3284  0.161948 -422.979505 -422.972611 -422.971667 -423.010374  29.196 -1832.459939 -1845.020787 -1855.689695 -1702.319593
82809    gdb_82810              OC1C2OC3CN(C3)C12       3.00598    1.703890    1.673160   1.7613   70.10 -0.2138  0.0708  0.2846   900.7179  0.150156 -439.001789 -438.995057 -438.994112 -439.032525  28.346 -1697.839179 -1709.612502 -1719.687787 -1573.992747
82810    gdb_82811              CC12CC3CC(C1O)C23       2.28392    1.920940    1.457640   1.5768   80.98 -0.2494  0.0677  0.3171  1010.6238  0.183477 -387.056410 -387.048415 -387.047471 -387.088226  32.685 -2017.051752 -2030.699445 -2042.554345 -1874.390718
82811    gdb_82812              CC12CC3CC(C1O)N23       2.32672    1.982520    1.516790   1.7234   77.49 -0.2204  0.0604  0.2808   975.2145  0.171880 -403.099357 -403.091429 -403.090485 -403.131181  31.855 -1895.397210 -1908.197766 -1919.459670 -1759.118570
82812    gdb_82813              CC12CC3OC(C1O)C23       2.39543    1.968460    1.519800   2.2001   73.79 -0.2421  0.0659  0.3080   953.1588  0.159920 -422.982314 -422.974823 -422.973878 -423.013769  30.578 -1834.222612 -1846.408837 -1857.077117 -1704.449986
82813    gdb_82814              CC12CN3CC(C1O)C23       2.35365    1.960040    1.494360   2.4084   77.67 -0.2013  0.0691  0.2703   978.4636  0.171928 -403.087280 -403.079416 -403.078471 -403.119038  31.698 -1887.818783 -1900.659500 -1911.920777 -1751.498728
82814    gdb_82815              CC12OC3CC(C1O)C23       2.43508    1.985230    1.549410   2.1662   73.85 -0.2409  0.0693  0.3103   945.6305  0.160006 -422.986501 -422.979017 -422.978073 -423.017924  30.595 -1836.849992 -1849.040610 -1859.709518 -1707.057286
82815    gdb_82816              CC1C2CC3CC1(C)C23       2.21880    1.904180    1.430760   0.1620   88.43 -0.2512  0.0853  0.3366  1061.5522  0.206863 -351.128130 -351.119866 -351.118922 -351.160173  33.951 -2198.389930 -2213.646557 -2226.687449 -2042.756403
82816    gdb_82817              CC1C2CC3CC1(C)N23       2.22397    1.972220    1.462690   1.6977   84.37 -0.2173  0.0800  0.2973  1032.4797  0.195564 -367.172824 -367.164710 -367.163765 -367.204766  33.006 -2077.831646 -2092.293219 -2104.740487 -1928.512115
82817    gdb_82818              CC1C2CC3CC1(O)C23       2.22410    1.946940    1.446790   1.1905   81.02 -0.2390  0.0773  0.3164  1013.9133  0.182997 -387.055060 -387.046892 -387.045948 -387.087164  32.991 -2016.204615 -2029.743749 -2041.598649 -1873.724304
82818    gdb_82819              CC1C2CC3OC1(C)C23       2.30574    1.984850    1.488370   1.5712   81.33 -0.2327  0.0812  0.3139  1005.0585  0.182684 -387.057010 -387.048927 -387.047983 -387.089011  32.533 -2017.428257 -2031.020730 -2042.875630 -1874.883313
82819    gdb_82820              CC1C2CN3CC1(C)C23       2.24982    1.945040    1.442260   1.7022   84.62 -0.2013  0.0808  0.2821  1035.9412  0.195374 -367.159565 -367.151447 -367.150503 -367.191537  32.972 -2069.511504 -2083.970567 -2096.418463 -1920.210798
82820    gdb_82821              CC1C2CN3CC1(O)C23       2.25869    1.987140    1.460350   2.4415   77.34 -0.2040  0.0671  0.2711   988.0799  0.171240 -403.085667 -403.077581 -403.076637 -403.117813  32.130 -1886.806611 -1899.508021 -1910.769925 -1750.730030
82821    gdb_82822              CC1C2OC3CC1(C)C23       2.28628    1.954750    1.469530   1.7422   81.24 -0.2344  0.0820  0.3164  1010.3824  0.182846 -387.052992 -387.044979 -387.044035 -387.084916  32.375 -2014.906926 -2028.543324 -2040.398224 -1872.313664
82822    gdb_82823              CC1C2OC3CC1(O)C23       2.28989    2.001420    1.487390   1.2096   73.87 -0.2411  0.0696  0.3107   962.5839  0.158960 -422.979235 -422.971337 -422.970393 -423.011174  31.417 -1832.290512 -1844.221341 -1854.890249 -1702.821600
82823    gdb_82824              CC1N2CC3CC1(C)C23       2.26944    1.952310    1.461550   1.5091   84.79 -0.1991  0.0844  0.2835  1029.8543  0.195296 -367.160726 -367.152622 -367.151678 -367.192636  33.070 -2070.240042 -2084.707890 -2097.155786 -1920.900430
82824    gdb_82825              CC1N2CC3CC1(O)C23       2.27274    1.999030    1.478720   2.3441   77.52 -0.2020  0.0726  0.2745   982.0410  0.171358 -403.086918 -403.078896 -403.077951 -403.118927  32.136 -1887.591625 -1900.333195 -1911.594472 -1751.429075
82825    gdb_82826              CC1N2CC3OC1(C)C23       2.37025    2.023890    1.523780   0.7066   77.81 -0.2076  0.0719  0.2796   973.3738  0.171219 -403.087627 -403.079782 -403.078838 -403.119367  31.570 -1888.036529 -1900.889168 -1912.151072 -1751.705179
82826    gdb_82827              CN1C2CN3CC1(C)C23       2.39543    1.983270    1.489340   1.2159   81.83 -0.1913  0.0751  0.2665   994.9074  0.183275 -383.197828 -383.189790 -383.188846 -383.229744  32.276 -1944.917710 -1958.537793 -1970.392693 -1801.959237
82827    gdb_82828              OC1C2CC3CC1(O)C23       2.32472    1.960480    1.497230   1.4305   73.97 -0.2421  0.0716  0.3137   956.7281  0.159680 -422.983039 -422.975201 -422.974256 -423.014785  31.652 -1834.677556 -1846.646035 -1857.314316 -1705.087535
82828    gdb_82829              OC1C2CN3CC1(O)C23       2.36029    2.003750    1.514580   2.8087   70.34 -0.2046  0.0651  0.2697   930.2924  0.148099 -439.013148 -439.005460 -439.004516 -439.044815  30.689 -1704.967053 -1716.140479 -1726.216391 -1581.704833
82829    gdb_82830              OC1C2OC3CC1(O)C23       2.40035    2.014280    1.538800   1.0352   66.36 -0.2412  0.0610  0.3022   904.9514  0.136090 -458.908209 -458.900893 -458.899948 -458.939554  29.595 -1651.387825 -1661.906131 -1671.388419 -1534.661111
82830    gdb_82831              CC12C3CC1C(O)C2C3       2.28823    1.674930    1.490570   1.8353   81.59 -0.2462  0.0649  0.3111  1038.4299  0.183127 -387.053707 -387.045534 -387.044590 -387.085792  32.955 -2015.355595 -2028.891592 -2040.746492 -1872.863361
82831    gdb_82832              CC12C3CC1C(O)C2O3       2.32624    1.759500    1.535550   0.7131   74.58 -0.2324  0.0647  0.2971   985.5365  0.159394 -422.977027 -422.969237 -422.968292 -423.008808  31.156 -1830.904972 -1842.903572 -1853.571852 -1701.336914
82832    gdb_82833                CC12C3CN1CC2C3O       2.40193    1.713720    1.526220   1.6173   78.28 -0.2070  0.0694  0.2764  1001.3237  0.171682 -403.088521 -403.080636 -403.079692 -403.120320  31.831 -1888.597522 -1901.425061 -1912.686965 -1752.303195
82833    gdb_82834                CC1C2CC3CC1C23C       2.53632    1.547290    1.491580   0.3039   88.80 -0.2470  0.0835  0.3306  1084.0807  0.207158 -351.129276 -351.120986 -351.120041 -351.161364  33.893 -2199.109056 -2214.349367 -2227.389631 -2043.503766
82834    gdb_82835                CC1C2CC3CC1C23O       2.55409    1.572760    1.513550   1.1744   81.24 -0.2288  0.0765  0.3053  1032.5920  0.183417 -387.052914 -387.044886 -387.043942 -387.084768  32.827 -2014.857980 -2028.484966 -2040.339866 -1872.220792
82835    gdb_82836                CC1C2CC3OC1C23C       2.65815    1.580130    1.521040   1.8242   81.69 -0.2331  0.0807  0.3138  1036.7126  0.182981 -387.054382 -387.046289 -387.045345 -387.086428  32.400 -2015.779164 -2029.365361 -2041.220261 -1873.262457
82836    gdb_82837                CC1C2CC3OC1C23O       2.67775    1.606140    1.545090   0.7932   74.24 -0.2402  0.0642  0.3044   984.8175  0.159532 -422.977192 -422.969465 -422.968520 -423.008867  31.136 -1831.008511 -1843.046644 -1853.714924 -1701.373937
82837    gdb_82838                CC1C2OC3CN1C23C       2.71432    1.648220    1.580470   0.8448   78.17 -0.2073  0.0710  0.2783   994.4841  0.171198 -403.087594 -403.079666 -403.078722 -403.119469  31.620 -1888.015821 -1900.816377 -1912.078281 -1751.769185
82838    gdb_82839                CN1C2CN3CC1C23C       2.71844    1.621930    1.556680   0.9456   82.37 -0.1902  0.0764  0.2666  1016.7119  0.183258 -383.200186 -383.192091 -383.191146 -383.232166  32.338 -1946.397376 -1959.981691 -1971.835963 -1803.479064
82839    gdb_82840                OC1C2CC3CC1C23O       2.61912    1.607500    1.560710   2.1023   74.10 -0.2275  0.0710  0.2984   971.8051  0.160085 -422.980270 -422.972534 -422.971590 -423.011881  31.477 -1832.939984 -1844.972469 -1855.641377 -1703.265249
82840    gdb_82841                OC1C2CC3OC1C23O       2.75896    1.643040    1.596980   2.1720   66.60 -0.2463  0.0533  0.2996   922.1613  0.136610 -458.905334 -458.898149 -458.897205 -458.936521  29.330 -1649.583737 -1660.184246 -1669.667162 -1532.757876
82841    gdb_82842                CC1C2CC3CC1C2C3       2.89033    1.623470    1.603440   0.0665   87.38 -0.2670  0.0806  0.3476  1011.1339  0.210432 -351.176580 -351.169469 -351.168525 -351.207525  30.895 -2228.792741 -2244.772885 -2257.813778 -2072.470209
82842    gdb_82843                CC1C2CC3CC1C2O3       2.98122    1.659620    1.620090   1.4368   79.62 -0.2458  0.0792  0.3250   966.1783  0.186577 -387.103619 -387.096742 -387.095798 -387.134450  29.402 -2046.675824 -2061.025073 -2072.879973 -1903.396694
82843    gdb_82844                CC1C2CC3CC2C1O3       3.00215    1.688250    1.673320   1.4702   80.39 -0.2350  0.0840  0.3191   955.9294  0.186376 -387.100608 -387.093724 -387.092780 -387.131431  29.432 -2044.786395 -2059.131250 -2070.986150 -1901.502245
82844    gdb_82845                CC1C2CC3OC1C2O3       3.11178    1.721560    1.690080   1.7795   72.49 -0.2514  0.0825  0.3339   912.4725  0.162625 -423.030926 -423.024338 -423.023394 -423.061580  27.759 -1864.727080 -1877.479945 -1888.148853 -1734.451819
82845    gdb_82846                CC1C2OC3CC2C1O3       3.13224    1.751240    1.741220   1.9833   73.08 -0.2453  0.0881  0.3334   903.4542  0.162218 -423.030355 -423.023653 -423.022709 -423.061151  27.974 -1864.368772 -1877.050101 -1887.719009 -1734.182617
82846    gdb_82847                CC1C2OC3CC2N1C3       3.07281    1.754460    1.733160   0.6108   77.07 -0.2050  0.0928  0.2978   918.1508  0.174752 -403.129967 -403.123296 -403.122352 -403.160554  28.548 -1914.605260 -1928.194595 -1939.456499 -1777.550392
82847    gdb_82848                CN1C2CC3CC1C2O3       3.07213    1.723940    1.671190   1.4496   76.65 -0.2078  0.0812  0.2890   928.1398  0.174580 -403.140034 -403.133284 -403.132340 -403.170741  28.597 -1920.922393 -1934.462155 -1945.724059 -1783.942826
82848    gdb_82849                OC1C2CC3CC1C2C3       2.91253    1.687180    1.669680   1.2612   80.11 -0.2518  0.0729  0.3246   947.3876  0.187166 -387.105797 -387.098989 -387.098045 -387.136467  29.527 -2048.042539 -2062.435085 -2074.289985 -1904.662380
82849    gdb_82850                OC1C2CC3CC1C2O3       3.00333    1.728160    1.690170   1.8741   72.43 -0.2449  0.0682  0.3131   902.2111  0.163304 -423.031693 -423.025139 -423.024194 -423.062227  28.011 -1865.208379 -1877.982580 -1888.650860 -1734.857817
82850    gdb_82851                OC1C2CC3CC2C1O3       3.01773    1.759270    1.749660   2.2705   72.61 -0.2401  0.0757  0.3158   890.8860  0.163511 -423.030546 -423.024217 -423.023273 -423.060855  27.605 -1864.488626 -1877.404017 -1888.072925 -1733.996875
82851    gdb_82852                OC1C2CC3OC1C2O3       3.12974    1.793690    1.765360   0.9743   64.87 -0.2510  0.0700  0.3210   848.5227  0.139528 -458.958692 -458.952587 -458.951643 -458.988914  26.071 -1683.066362 -1694.344581 -1703.827497 -1565.634955
82852    gdb_82853                OC1C2OC3CC2C1O3       3.16818    1.799500    1.795330   2.7697   65.37 -0.2389  0.0784  0.3172   846.7279  0.139092 -458.958343 -458.952040 -458.951096 -458.988760  26.477 -1682.847361 -1694.001334 -1703.484250 -1565.538319
82853    gdb_82854              CC1C2CC3C(CN13)O2       2.58483    2.046430    1.764980   0.7115   76.90 -0.2056  0.0952  0.3008   901.8473  0.174642 -403.127236 -403.120566 -403.119622 -403.157790  28.631 -1912.891533 -1926.481495 -1937.743399 -1775.815957
82854    gdb_82855                CC1C2CC3CC1CC23       2.40670    1.926720    1.651170   0.1652   87.13 -0.2672  0.0830  0.3501   987.1535  0.210584 -351.174795 -351.167758 -351.166814 -351.205597  30.812 -2227.672638 -2243.699218 -2256.740110 -2071.260372
82855    gdb_82856                CC1C2CC3CC1OC23       2.47335    1.961260    1.684300   1.3398   79.45 -0.2447  0.0821  0.3269   943.8380  0.186611 -387.102240 -387.095379 -387.094435 -387.133016  29.398 -2045.810489 -2060.169778 -2072.024678 -1902.496846
82856    gdb_82857                CC1C2CC3OC1CC23       2.50784    1.995210    1.707340   1.5038   80.20 -0.2356  0.0857  0.3213   935.8511  0.186382 -387.098264 -387.091424 -387.090479 -387.128983  29.448 -2043.315514 -2057.687980 -2069.542252 -1899.966103
82857    gdb_82858                CC1C2CC3OC1OC23       2.57305    2.041060    1.747980   1.7655   72.34 -0.2525  0.0858  0.3384   891.7807  0.162524 -423.029175 -423.022562 -423.021618 -423.059821  27.860 -1863.628311 -1876.365489 -1887.034397 -1733.348030
82858    gdb_82859                CC1C2OC3CC1CC23       2.49621    1.981790    1.705500   1.7271   79.80 -0.2319  0.0866  0.3185   936.8407  0.186504 -387.102288 -387.095450 -387.094506 -387.133029  29.322 -2045.840610 -2060.214331 -2072.069231 -1902.505004
82859    gdb_82860                CC1C2OC3CC1OC23       2.56597    2.018200    1.742110   0.5648   72.31 -0.2422  0.0797  0.3220   893.5850  0.162487 -423.028247 -423.021617 -423.020673 -423.058915  27.865 -1863.045983 -1875.772493 -1886.441401 -1732.779507
82860    gdb_82861                CC1C2OC3CN1CC23       2.54696    2.072700    1.754970   1.4129   76.15 -0.2088  0.0870  0.2958   900.5116  0.174861 -403.132272 -403.125583 -403.124638 -403.162929  28.458 -1916.051668 -1929.629708 -1940.890985 -1779.040726
82861    gdb_82862                OC1C2CC3CC1CC23       2.42794    1.977770    1.692340   1.6580   79.60 -0.2504  0.0699  0.3203   933.4633  0.186767 -387.101190 -387.094251 -387.093307 -387.132022  29.817 -2045.151605 -2059.461948 -2071.316848 -1901.873102
82862    gdb_82863                OC1C2CC3CC1OC23       2.49705    2.045070    1.750470   0.8847   72.37 -0.2433  0.0654  0.3086   884.5091  0.163166 -423.027385 -423.020797 -423.019853 -423.057925  28.117 -1862.505070 -1875.257936 -1885.926844 -1732.158273
82863    gdb_82864                OC1C2CC3OC1CC23       2.52856    2.074930    1.770020   2.0032   72.68 -0.2415  0.0826  0.3241   877.5449  0.163218 -423.025269 -423.018850 -423.017905 -423.055627  27.894 -1861.177261 -1874.036176 -1884.704456 -1730.716258
82864    gdb_82865                OC1C2CC3OC1OC23       2.59108    2.130140    1.818450   1.7193   64.92 -0.2519  0.0785  0.3304   832.7518  0.139386 -458.954782 -458.948642 -458.947698 -458.984991  26.238 -1680.612802 -1691.869058 -1701.351974 -1563.173237
82865    gdb_82866                OC1C2OC3CC1CC23       2.53077    2.063510    1.776670   2.5020   72.18 -0.2395  0.0737  0.3132   875.8643  0.163667 -423.030707 -423.024433 -423.023489 -423.060946  27.436 -1864.589655 -1877.539558 -1888.208466 -1734.053978
82866    gdb_82867                OC1C2OC3CC1OC23       2.58673    2.079440    1.781930   1.7642   65.32 -0.2381  0.0562  0.2943   843.5284  0.138791 -458.947599 -458.941200 -458.940256 -458.978078  26.688 -1676.105404 -1687.199136 -1696.682052 -1558.835267
82867    gdb_82868              CC12CC3CC1C(O)C23       2.48706    1.898730    1.417610   1.3009   81.81 -0.2484  0.0767  0.3250  1004.1715  0.184215 -387.060194 -387.052515 -387.051571 -387.091592  32.101 -2019.426246 -2033.272232 -2045.127132 -1876.502914
82868    gdb_82869              CC12CC3OC1C(O)C23       2.53562    1.943680    1.434310   0.6878   74.44 -0.2309  0.0647  0.2956   962.9942  0.160043 -422.979466 -422.972014 -422.971070 -423.010735  30.741 -1832.435467 -1844.646164 -1855.315072 -1702.546124
82869    gdb_82870              CC12CN3CC1C(O)C23       2.52240    1.936370    1.437580   2.2383   77.89 -0.2202  0.0628  0.2830   977.8404  0.172657 -403.085986 -403.078451 -403.077507 -403.117298  31.233 -1887.006787 -1900.053954 -1911.315858 -1750.406863
82870    gdb_82871              CC12OC3CC1C(O)C23       2.53475    1.942570    1.441510   2.1335   74.15 -0.2374  0.0695  0.3069   960.6003  0.160139 -422.986958 -422.979516 -422.978572 -423.018241  30.705 -1837.136764 -1849.353737 -1860.022645 -1707.256206
82871    gdb_82872              CC1C2CC3CC2(C)C13       2.62372    1.686990    1.345070   0.1869   89.16 -0.2586  0.0940  0.3527  1087.5197  0.207702 -351.136057 -351.128033 -351.127089 -351.167901  33.380 -2203.364194 -2218.771423 -2231.812315 -2047.605793
82872    gdb_82873              CC1C2CC3CC2(O)C13       2.67259    1.708130    1.365980   1.2600   81.64 -0.2397  0.0786  0.3183  1036.8629  0.184408 -387.062264 -387.054620 -387.053676 -387.093746  32.045 -2020.725190 -2034.593138 -2046.448039 -1877.854568
82873    gdb_82874              CC1C2CC3OC2(C)C13       2.80400    1.662040    1.359310   1.6208   81.36 -0.2327  0.0923  0.3250  1047.6312  0.183576 -387.062022 -387.054196 -387.053252 -387.093776  32.055 -2020.573332 -2034.327075 -2046.181975 -1877.873393
82874    gdb_82875              CC1C2CN3CC2(O)C13       2.72220    1.734330    1.379470   1.0057   77.98 -0.2221  0.0688  0.2909  1012.4057  0.172720 -403.088966 -403.081410 -403.080465 -403.120452  31.244 -1888.876764 -1901.910753 -1913.172030 -1752.386026
82875    gdb_82876              CC1C2OC3CC2(C)C13       2.75522    1.719730    1.371440   1.6282   81.94 -0.2352  0.0925  0.3277  1040.7782  0.183371 -387.059765 -387.051911 -387.050966 -387.091508  32.095 -2019.157045 -2032.893217 -2044.747489 -1876.450203
82876    gdb_82877              CC1C2OC3CC2(O)C13       2.80155    1.743900    1.393420   2.3167   74.49 -0.2377  0.0698  0.3075   990.1606  0.159975 -422.984513 -422.977029 -422.976085 -423.015900  30.785 -1835.602504 -1847.793122 -1858.462030 -1705.787208
82877    gdb_82878              CN1C2CC3CC2(C)C13       2.41979    1.923950    1.407320   1.0173   86.16 -0.1973  0.0930  0.2904  1035.6028  0.195579 -367.163063 -367.155075 -367.154131 -367.194883  32.783 -2071.706531 -2086.247169 -2098.695065 -1922.310443
82878    gdb_82879              CN1C2CC3OC2(C)C13       2.50192    1.949190    1.430100   1.2643   78.41 -0.2099  0.0869  0.2968   991.4199  0.171388 -403.090219 -403.082466 -403.081522 -403.121874  31.446 -1889.663032 -1902.573403 -1913.835307 -1753.278344
82879    gdb_82880              OC1C2CC3CC2(O)C13       2.72923    1.742480    1.394040   0.6923   74.31 -0.2425  0.0755  0.3180   978.2525  0.161055 -422.990792 -422.983483 -422.982538 -423.021919  30.720 -1839.542634 -1851.843065 -1862.511345 -1709.564184
82880    gdb_82881              OC1C2CN3CC2(O)C13       2.77682    1.772090    1.407370   2.0032   70.68 -0.2230  0.0634  0.2864   954.1456  0.149359 -439.016153 -439.008951 -439.008006 -439.047233  29.908 -1706.852718 -1718.331113 -1728.406397 -1583.222150
82881    gdb_82882              OC1C2OC3CC2(O)C13       2.86116    1.779910    1.419540   2.8725   66.66 -0.2408  0.0611  0.3020   931.9548  0.137077 -458.913069 -458.906116 -458.905172 -458.943975  29.016 -1654.437519 -1665.183610 -1674.666526 -1537.435328
82882    gdb_82883              CC12C3CC(C1O)C2O3       2.44415    1.982030    1.455750   2.1737   73.92 -0.2360  0.0709  0.3069   959.0100  0.160265 -422.986248 -422.978719 -422.977775 -423.017694  30.667 -1836.691233 -1848.853612 -1859.522520 -1706.912959
82883    gdb_82884              CC12C3CC1C(C3)C2O       2.51197    1.862150    1.427790   1.4994   81.24 -0.2433  0.0708  0.3142  1003.5965  0.184387 -387.059858 -387.052149 -387.051205 -387.091323  32.097 -2019.215403 -2033.042564 -2044.897464 -1876.334114
82884    gdb_82885              CC12C3CC1C(O3)C2O       2.58151    1.915380    1.460210   0.7088   74.27 -0.2312  0.0661  0.2973   957.6481  0.160003 -422.980298 -422.972781 -422.971837 -423.011673  30.774 -1832.957554 -1845.127464 -1855.796372 -1703.134727
82885    gdb_82886              CC12C3CN1C(C3)C2O       2.58206    1.927350    1.477610   2.0712   77.62 -0.2320  0.0824  0.3144   966.5238  0.173154 -403.098991 -403.091610 -403.090665 -403.130188  30.881 -1895.167541 -1908.311345 -1919.572621 -1758.495454
82886    gdb_82887                CC1C2CC3CC2C13C       2.37718    1.890910    1.415200   0.2145   88.74 -0.2585  0.0875  0.3460  1053.3388  0.207718 -351.136008 -351.127967 -351.127023 -351.167862  33.370 -2203.333446 -2218.730007 -2231.770899 -2047.581320
82887    gdb_82888                CC1C2CC3CC2C13O       2.44572    1.897870    1.435310   1.2903   81.32 -0.2456  0.0753  0.3208  1007.0605  0.184114 -387.061448 -387.053614 -387.052670 -387.093155  32.286 -2020.213142 -2033.961864 -2045.816764 -1877.483710
82888    gdb_82889                CC1C2CC3OC2C13C       2.42288    1.914000    1.415980   1.7558   81.01 -0.2351  0.0878  0.3228  1016.5282  0.183568 -387.058404 -387.050550 -387.049606 -387.090186  32.026 -2018.303005 -2032.039177 -2043.894077 -1875.620636
82889    gdb_82890                CC1C2CC3OC2C13O       2.48798    1.921570    1.433670   2.6334   73.67 -0.2361  0.0677  0.3038   971.3156  0.159793 -422.980851 -422.973170 -422.972226 -423.012541  30.998 -1833.304567 -1845.371565 -1856.040473 -1703.679405
82890    gdb_82891                CC1C2OC3CC2C13C       2.43148    1.957800    1.449570   1.6260   81.54 -0.2349  0.0873  0.3223  1005.8075  0.183325 -387.059780 -387.051887 -387.050943 -387.091571  32.116 -2019.166457 -2032.878156 -2044.733056 -1876.489736
82891    gdb_82892                CC1C2OC3CC2C13O       2.50379    1.963930    1.469640   0.9330   74.17 -0.2296  0.0676  0.2972   959.8133  0.159779 -422.983748 -422.976123 -422.975179 -423.015294  30.958 -1835.122460 -1847.224599 -1857.893507 -1705.406937
82892    gdb_82893                CC1N2CC3CC2C13O       2.48343    1.952020    1.459780   2.1643   77.79 -0.2189  0.0700  0.2888   977.9880  0.172489 -403.089326 -403.081643 -403.080698 -403.120895  31.491 -1889.102667 -1902.056963 -1913.318239 -1752.664012
82893    gdb_82894                CN1C2CC3OC2C13C       2.62023    1.920250    1.464420   1.2142   77.86 -0.2117  0.0784  0.2901   976.7303  0.171699 -403.089085 -403.081464 -403.080520 -403.120523  31.232 -1888.951437 -1901.944638 -1913.206543 -1752.430579
82894    gdb_82895                OC1C2CC3CC2C13O       2.46952    1.962070    1.474350   1.3934   74.14 -0.2466  0.0720  0.3187   949.8761  0.160819 -422.990466 -422.982996 -422.982052 -423.021755  30.914 -1839.338066 -1851.537468 -1862.206376 -1709.461273
82895    gdb_82896                OC1C2CC3OC2C13O       2.51127    1.993460    1.475850   2.9808   66.49 -0.2371  0.0643  0.3014   912.9955  0.136502 -458.908767 -458.901466 -458.900521 -458.940036  29.599 -1651.737975 -1662.265693 -1671.747982 -1534.963570
82896    gdb_82897                OC1C2OC3CC2C13O       2.52006    2.029960    1.505090   0.9123   66.44 -0.2290  0.0711  0.3001   903.9265  0.136944 -458.912649 -458.905570 -458.904625 -458.943694  29.127 -1654.173965 -1664.840990 -1674.323279 -1537.258998
82897    gdb_82898                CC1C2CC3CC2CC13       2.91333    1.769720    1.529390   0.0831   87.31 -0.2714  0.0932  0.3645  1000.7433  0.211762 -351.155965 -351.149185 -351.148241 -351.186649  30.051 -2215.856643 -2232.044493 -2245.085385 -2059.370331
82898    gdb_82899                CC1C2CC3CC2OC13       3.01944    1.801800    1.555590   1.4432   80.01 -0.2364  0.0913  0.3276   957.8885  0.187204 -387.085337 -387.078665 -387.077721 -387.116045  28.889 -2035.203705 -2049.681592 -2061.536492 -1891.847391
82899    gdb_82900                CC1C2CC3OC2CC13       3.00871    1.801980    1.549260   1.5680   80.02 -0.2397  0.0921  0.3317   957.0972  0.187292 -387.085170 -387.078557 -387.077613 -387.115759  28.844 -2035.098911 -2049.613821 -2061.468721 -1891.667924
82900    gdb_82901                CC1C2CC3OC2OC13       3.11226    1.838250    1.571600   2.3073   72.49 -0.2520  0.0865  0.3386   915.9079  0.163014 -423.015142 -423.008680 -423.007735 -423.045740  27.481 -1854.822478 -1867.654409 -1878.322690 -1724.512076
82901    gdb_82902                CC1C2OC3CC2OC13       3.15484    1.861510    1.599110   0.0669   73.06 -0.2329  0.0887  0.3215   909.2652  0.162670 -423.016722 -423.010249 -423.009305 -423.047235  27.622 -1855.813942 -1868.638971 -1879.307879 -1725.450202
82902    gdb_82903                CN1C2CC3OC2CC13       3.08069    1.878700    1.598710   1.3925   77.36 -0.2052  0.0917  0.2968   920.4272  0.174976 -403.121996 -403.115443 -403.114499 -403.152539  28.249 -1909.603386 -1923.266767 -1934.528671 -1772.520907
82903    gdb_82904                OC1C2CC3CC2CC13       2.95729    1.817960    1.570790   1.2943   80.05 -0.2541  0.0771  0.3313   942.4634  0.188173 -387.085180 -387.078713 -387.077769 -387.115509  28.840 -2035.105186 -2049.711713 -2061.566613 -1891.511046
82904    gdb_82905                OC1C2CC3CC2OC13       3.06909    1.853220    1.595300   0.5530   72.69 -0.2355  0.0694  0.3049   900.0385  0.163763 -423.013237 -423.006921 -423.005977 -423.043506  27.610 -1853.627073 -1866.550621 -1877.219529 -1723.110221
82905    gdb_82906                OC1C2CC3OC2CC13       3.05648    1.853220    1.593160   2.0385   72.83 -0.2432  0.0718  0.3149   898.5773  0.163695 -423.013741 -423.007438 -423.006494 -423.043983  27.627 -1853.943338 -1866.875043 -1877.543951 -1723.409543
82906    gdb_82907                OC1C2CC3OC2OC13       3.16780    1.892740    1.613540   1.9311   65.28 -0.2521  0.0625  0.3145   857.8265  0.139576 -458.942760 -458.936651 -458.935707 -458.972933  26.180 -1673.068888 -1684.344598 -1693.827514 -1555.606734
82907    gdb_82908                OC1C2OC3CC2OC13       3.19585    1.920410    1.643650   1.8027   65.38 -0.2329  0.0756  0.3084   850.6174  0.139814 -458.944978 -458.939106 -458.938162 -458.974912  25.749 -1674.460703 -1685.885132 -1695.368048 -1556.848574
82908    gdb_82909              CC12CC1CC1C(O)C21       2.58351    1.491680    1.424280   1.4915   81.34 -0.2304  0.0714  0.3017  1068.5063  0.183518 -387.066026 -387.057739 -387.056795 -387.098248  33.527 -2023.085878 -2036.550339 -2048.405239 -1880.679614
82909    gdb_82910              CC12CC1OC1C(O)C21       2.82444    1.514890    1.455220   1.7001   73.78 -0.2317  0.0795  0.3112  1013.2749  0.159523 -422.982120 -422.974287 -422.973343 -423.013922  31.729 -1834.100875 -1846.072492 -1856.741400 -1704.545995
82910    gdb_82911              CC12CN1CC1C(O)C21       2.67712    1.511180    1.448460   2.2152   77.95 -0.2124  0.0654  0.2778  1038.1765  0.171907 -403.105492 -403.097412 -403.096468 -403.137521  32.569 -1899.246977 -1911.952152 -1923.214056 -1763.096977
82911    gdb_82912              CC12NC1CC1C(O)C21       2.58890    1.573430    1.479690   3.6560   77.66 -0.2178  0.0650  0.2828  1023.4558  0.172778 -403.120801 -403.113136 -403.112192 -403.152446  31.657 -1908.853513 -1921.819104 -1933.081008 -1772.462549
82912    gdb_82913              CC12OC1CC1C(O)C21       2.60472    1.607930    1.489960   3.2564   73.75 -0.2303  0.0749  0.3052  1002.1494  0.159825 -423.006144 -422.998442 -422.997498 -423.037866  31.333 -1849.176152 -1861.229972 -1871.898880 -1719.571070
82913    gdb_82914              CC1C2CC3CC3(C)C12       2.37793    1.717820    1.344360   0.1207   88.21 -0.2424  0.0894  0.3319  1093.3749  0.207351 -351.152986 -351.144455 -351.143511 -351.185368  34.638 -2213.987294 -2229.076375 -2242.117267 -2058.566492
82914    gdb_82915              CC1C2CC3CC3(O)C12       2.42902    1.751600    1.374070   1.2246   81.13 -0.2417  0.0809  0.3226  1041.3347  0.183373 -387.076594 -387.068208 -387.067264 -387.108960  33.678 -2029.717394 -2043.119731 -2054.974631 -1887.401490
82915    gdb_82916              CC1C2CC3OC3(C)C12       2.44216    1.719840    1.350920   1.8922   80.75 -0.2517  0.0839  0.3356  1057.1744  0.182910 -387.082696 -387.074307 -387.073363 -387.115096  33.309 -2033.546453 -2046.946908 -2058.801808 -1891.251885
82916    gdb_82917                CC1C2N1CC1CC21C       2.85511    1.361450    1.154810   1.3661   85.78 -0.2152  0.0840  0.2992  1194.7695  0.194874 -367.188101 -367.179532 -367.178588 -367.220611  34.275 -2087.418101 -2101.594157 -2114.042053 -1938.454995
82917    gdb_82918                CC1C2N1CC1CC21O       2.93421    1.363910    1.161660   2.1966   78.37 -0.2192  0.0786  0.2979  1146.0129  0.171159 -403.110122 -403.101862 -403.100918 -403.142328  33.139 -1902.152344 -1914.744567 -1926.006471 -1766.113413
82918    gdb_82919                CC1C2N1CC1NC21C       2.89387    1.398830    1.170390   2.2223   82.68 -0.2173  0.0741  0.2915  1163.6524  0.183496 -383.234668 -383.226293 -383.225349 -383.267001  33.397 -1968.035141 -1981.443754 -1993.298654 -1825.338340
82919    gdb_82920                CC1C2N1CC1OC21C       2.91936    1.425210    1.177930   1.1696   78.77 -0.2212  0.0740  0.2952  1139.9897  0.170608 -403.121655 -403.113328 -403.112384 -403.154017  32.749 -1909.389405 -1921.939585 -1933.201489 -1773.448366
82920    gdb_82921              CC1C2OC3CC3(C)C12       2.46885    1.756800    1.375700   1.3880   80.97 -0.2162  0.0895  0.3057  1045.3093  0.182703 -387.066477 -387.058036 -387.057092 -387.098944  33.457 -2023.368885 -2036.736709 -2048.591609 -1881.116360
82921    gdb_82922              CC1C2OC3CC3(O)C12       2.51599    1.797540    1.406580   2.1269   74.05 -0.2220  0.0742  0.2962   993.0864  0.158823 -422.989190 -422.980937 -422.979993 -423.021645  32.397 -1838.537364 -1850.245427 -1860.914335 -1709.392247
82922    gdb_82923              CN1C2CC3CC3(C)C12       2.44382    1.772930    1.376570   1.2504   84.98 -0.2164  0.0853  0.3017  1054.9976  0.195370 -367.186071 -367.177685 -367.176741 -367.218292  33.788 -2086.144258 -2100.435148 -2112.883044 -1936.999801
82923    gdb_82924              CN1C2CC3CC3(O)C12       2.49685    1.809880    1.408870   1.3918   77.91 -0.2177  0.0749  0.2926  1002.5794  0.171541 -403.109353 -403.101126 -403.100182 -403.141580  32.736 -1901.669790 -1914.282720 -1925.544624 -1765.644036
82924    gdb_82925              CN1C2CC3NC3(C)C12       2.47684    1.774120    1.379450   0.9606   81.14 -0.2256  0.0821  0.3078  1034.7498  0.184025 -383.230305 -383.222036 -383.221092 -383.262496  32.966 -1965.297320 -1978.772448 -1990.627348 -1822.511412
82925    gdb_82926              CN1C2CC3OC3(C)C12       2.51394    1.773030    1.382250   1.6997   77.46 -0.2263  0.0799  0.3062  1019.5048  0.170920 -403.114051 -403.105784 -403.104840 -403.146336  32.464 -1904.617827 -1917.205657 -1928.467561 -1768.628469
82926    gdb_82927              OC1C2CC3CC3(O)C12       2.46136    1.855450    1.428900   2.8032   73.56 -0.2316  0.0615  0.2931   975.0268  0.160288 -423.003392 -422.995544 -422.994600 -423.035188  31.941 -1847.449247 -1859.411451 -1870.080359 -1717.890601
82927    gdb_82928              OC1C2OC3CC3(O)C12       2.52490    1.944870    1.473000   3.5464   66.66 -0.2196  0.0584  0.2780   921.7551  0.135698 -458.911387 -458.903766 -458.902822 -458.943005  30.648 -1653.382049 -1663.708964 -1673.191880 -1536.826644
82928    gdb_82929              CC12C(O)C1CC1CC21       2.12522    1.769920    1.484500   1.4276   81.31 -0.2306  0.0732  0.3039  1044.1163  0.183455 -387.065821 -387.057509 -387.056565 -387.097972  33.648 -2022.957239 -2036.406012 -2048.260912 -1880.506421
82929    gdb_82930              CC12C(O)C1CC1CN21       2.12093    1.859010    1.530830   2.4944   78.11 -0.2204  0.0655  0.2859  1008.4458  0.171607 -403.101987 -403.093826 -403.092882 -403.133997  32.803 -1897.047558 -1909.701905 -1920.963809 -1760.885635
82930    gdb_82931              CC12C(O)C1CC1NC21       2.19028    1.798720    1.535520   3.5309   77.69 -0.2160  0.0637  0.2797  1006.3467  0.172777 -403.118212 -403.110465 -403.109520 -403.149907  31.757 -1907.228892 -1920.143027 -1931.404304 -1770.869304
82931    gdb_82932              CC12C(O)C1CC1OC21       2.21101    1.816980    1.544650   3.1411   73.73 -0.2292  0.0722  0.3014   986.8184  0.159861 -423.001334 -422.993571 -422.992627 -423.033078  31.364 -1846.157833 -1858.173376 -1868.842284 -1716.566557
82932    gdb_82933              CC12C(O)C1CN1CC21       2.17974    1.804870    1.486220   2.2693   77.88 -0.2134  0.0671  0.2805  1017.6860  0.171879 -403.103084 -403.094948 -403.094004 -403.135105  32.637 -1897.735936 -1910.405970 -1921.667874 -1761.580915
82933    gdb_82934              CC12C(O)C1OC1CC21       2.22243    1.872480    1.504780   1.6724   73.77 -0.2311  0.0797  0.3108   987.7227  0.159399 -422.981851 -422.973956 -422.973011 -423.013644  31.901 -1833.932076 -1845.864787 -1856.533067 -1704.371547
82934    gdb_82935                CC1C2CC3CC3C12C       2.03613    1.743110    1.430960   0.1805   88.40 -0.2318  0.0813  0.3130  1104.9323  0.207250 -351.137123 -351.128581 -351.127637 -351.169474  34.844 -2204.033119 -2219.115297 -2232.156190 -2048.592864
82935    gdb_82936                CC1C2CC3CC3C12O       2.06693    1.755340    1.444450   1.1700   80.91 -0.2331  0.0788  0.3119  1058.1971  0.183274 -387.061274 -387.052928 -387.051983 -387.093503  33.869 -2020.103956 -2033.531393 -2045.385666 -1877.702083
82936    gdb_82937                CC1C2CC3NC3C12O       2.10091    1.782260    1.472860   1.2576   77.99 -0.2273  0.0698  0.2971  1029.8440  0.171797 -403.107711 -403.099465 -403.098521 -403.139929  33.057 -1900.639420 -1913.240428 -1924.502332 -1764.608019
82937    gdb_82938                CC1C2CC3OC3C12C       2.09812    1.797100    1.481560   1.7993   81.48 -0.2455  0.0825  0.3280  1050.4273  0.182778 -387.071042 -387.062590 -387.061645 -387.103529  33.387 -2026.233464 -2039.594385 -2051.448658 -1883.993489
82938    gdb_82939                CC1C2CC3OC3C12O       2.12442    1.815200    1.496760   0.5535   73.98 -0.2465  0.0776  0.3241  1003.4269  0.159093 -422.993890 -422.985763 -422.984819 -423.026027  32.251 -1841.486656 -1853.273785 -1863.942693 -1712.141991
82939    gdb_82940                CC1C2CN3CC3C12C       2.08863    1.773940    1.430350   1.6371   84.88 -0.2145  0.0799  0.2944  1079.1898  0.195477 -367.174149 -367.165699 -367.164755 -367.206508  33.951 -2078.663096 -2092.913825 -2105.361721 -1929.605235
82940    gdb_82941                CC1C2CN3CC3C12O       2.12374    1.785220    1.444430   2.4569   77.46 -0.2186  0.0760  0.2946  1032.4196  0.171597 -403.097587 -403.089370 -403.088425 -403.129772  32.907 -1894.286519 -1906.905725 -1918.167001 -1758.234410
82941    gdb_82942                CC1C2OC3CC3C12C       2.11157    1.827750    1.454150   1.3959   81.37 -0.2298  0.0884  0.3182  1051.7567  0.182936 -387.054984 -387.046686 -387.045742 -387.087168  33.387 -2016.156924 -2029.614482 -2041.469382 -1873.726814
82942    gdb_82943                CC1C2OC3CC3C12O       2.14437    1.840860    1.468290   1.9983   73.98 -0.2283  0.0774  0.3056  1005.2005  0.159064 -422.977786 -422.969742 -422.968797 -423.009765  32.323 -1831.381251 -1843.220464 -1853.888744 -1701.937440
82943    gdb_82944                CC1N2CC3NC3C12C       2.11290    1.850490    1.483430   2.1091   82.11 -0.2091  0.0723  0.2814  1041.2086  0.183584 -383.223228 -383.214857 -383.213912 -383.255491  33.438 -1960.856438 -1974.267561 -1986.121833 -1818.115711
82944    gdb_82945                CC1N2CC3OC3C12C       2.13884    1.877200    1.506860   0.8653   78.13 -0.2161  0.0696  0.2857  1016.0147  0.170764 -403.109230 -403.100916 -403.099971 -403.141542  32.692 -1901.592606 -1914.150944 -1925.412220 -1765.620191
82945    gdb_82946                CN1C2CC3NC3C12C       2.18354    1.780420    1.514780   2.3022   82.20 -0.2005  0.0728  0.2734  1036.4310  0.183228 -383.217965 -383.209470 -383.208526 -383.250482  33.536 -1957.553859 -1970.887170 -1982.742070 -1814.972519
82946    gdb_82947                CN1C2CC3OC3C12C       2.21873    1.805010    1.540240   1.7474   78.19 -0.2128  0.0706  0.2833  1010.3923  0.170509 -403.104038 -403.095653 -403.094709 -403.136508  32.727 -1898.334579 -1910.848364 -1922.110268 -1762.461310
82947    gdb_82948                OC1C2CC3CC3C12O       2.15109    1.785120    1.499110   1.0076   73.86 -0.2340  0.0682  0.3023   997.5952  0.159839 -422.989143 -422.981166 -422.980222 -423.020959  32.465 -1838.507871 -1850.389127 -1861.058035 -1708.961776
82948    gdb_82949                OC1C2CC3NC3C12O       2.20936    1.819400    1.551050   2.8760   70.13 -0.2166  0.0587  0.2752   959.6750  0.149009 -439.040664 -439.033200 -439.032256 -439.072083  30.706 -1722.233591 -1733.547578 -1743.623490 -1598.815748
82949    gdb_82950                OC1C2CC3OC3C12O       2.22850    1.841400    1.560640   1.8964   66.23 -0.2294  0.0660  0.2954   939.8907  0.136186 -458.923273 -458.915831 -458.914887 -458.954691  30.231 -1660.840620 -1671.279860 -1680.762776 -1544.159714
82950    gdb_82951                OC1C2CN3CC3C12O       2.20959    1.820310    1.501140   2.4384   70.50 -0.2179  0.0615  0.2794   971.0994  0.148129 -439.025788 -439.017953 -439.017009 -439.057524  31.507 -1712.898767 -1723.979949 -1734.055861 -1589.679845
82951    gdb_82952                OC1C2OC3CC3C12O       2.24507    1.891000    1.519400   1.0666   66.41 -0.2297  0.0675  0.2972   941.6441  0.135568 -458.903568 -458.895929 -458.894985 -458.935152  30.835 -1648.475556 -1658.791176 -1668.274092 -1531.898816
82952    gdb_82953                CC1C2CC3CC3CC12       2.97912    1.310400    1.215880   0.2188   87.93 -0.2571  0.0797  0.3368  1173.3062  0.208665 -351.142289 -351.134151 -351.133207 -351.174657  33.452 -2207.274830 -2222.610523 -2235.651415 -2051.845243
82953    gdb_82954                CC1C2CC3CC3OC12       2.99659    1.428720    1.334990   1.3002   81.19 -0.2442  0.0833  0.3275  1081.9951  0.184264 -387.063683 -387.055788 -387.054844 -387.095838  31.924 -2021.615625 -2035.326069 -2047.180969 -1879.167317
82954    gdb_82955                CC1C2CC3NC3CN12       2.52062    1.583600    1.506170   2.0474   81.42 -0.2054  0.0658  0.2711  1031.1526  0.185653 -383.222503 -383.214621 -383.213677 -383.254579  31.722 -1960.401494 -1974.119469 -1985.974369 -1817.543423
82955    gdb_82956                CC1C2CC3OC3CC12       2.42162    1.583480    1.515640   1.8380   80.80 -0.2544  0.0739  0.3283  1037.5414  0.184950 -387.074747 -387.066831 -387.065886 -387.106850  31.717 -2028.558384 -2042.255651 -2054.109923 -1886.077446
82956    gdb_82957                CC1C2CC3OC3CN12       2.50937    1.620920    1.550450   1.1217   77.72 -0.2135  0.0861  0.2997  1001.9843  0.172734 -403.109087 -403.101275 -403.100331 -403.141077  31.039 -1901.502872 -1914.376219 -1925.638123 -1765.328399
82957    gdb_82958                CC1C2OC3CC3OC12       3.07382    1.517750    1.433240   1.3001   74.68 -0.2371  0.0782  0.3153  1009.3659  0.159619 -422.979627 -422.971924 -422.970980 -423.011702  30.491 -1832.536496 -1844.589688 -1855.258596 -1703.152925
82958    gdb_82959                OC1C2CC3CC3CC12       3.01499    1.366530    1.263860   1.3752   80.63 -0.2466  0.0745  0.3211  1101.4820  0.185338 -387.068222 -387.060513 -387.059569 -387.100046  31.984 -2024.463888 -2038.291049 -2050.145949 -1881.807875
82959    gdb_82960                OC1C2CC3CC3OC12       3.00555    1.513480    1.404970   2.1469   73.47 -0.2380  0.0761  0.3141  1005.5673  0.161141 -422.988713 -422.981387 -422.980443 -423.020250  30.207 -1838.238042 -1850.527806 -1861.196714 -1708.516872
82960    gdb_82961                OC1C2CC3CN3CC12       3.12418    1.390740    1.289230   1.3659   77.55 -0.2167  0.0700  0.2867  1066.6917  0.173666 -403.103511 -403.096002 -403.095058 -403.135128  30.961 -1898.003882 -1911.067364 -1922.329268 -1761.595348
82961    gdb_82962                OC1C2CC3OC3CC12       2.42768    1.705390    1.641450   3.4083   73.36 -0.2201  0.0717  0.2918   957.0742  0.161950 -423.005325 -422.998071 -422.997126 -423.036790  29.578 -1848.662222 -1860.997166 -1871.665447 -1718.895871
82962    gdb_82963                OC1C2NC3CC3OC12       3.15245    1.524190    1.424430   3.5706   70.80 -0.2136  0.0662  0.2798   979.2513  0.149300 -439.024712 -439.017504 -439.016560 -439.056043  29.747 -1712.223567 -1723.698197 -1733.774109 -1588.750504
82963    gdb_82964                OC1C2OC3CC3OC12       3.14321    1.573870    1.473520   2.8217   67.14 -0.2326  0.0606  0.2931   947.7194  0.136269 -458.899285 -458.892081 -458.891137 -458.930788  28.953 -1645.787935 -1656.376521 -1665.859437 -1529.160367
82964    gdb_82965               CC1C2CC3CC=C1C23       2.90911    1.728400    1.440250   0.7027   87.72 -0.2133  0.0057  0.2190  1007.7625  0.184665 -349.912080 -349.904791 -349.903846 -349.943240  30.687 -2063.159231 -2077.250573 -2089.104845 -1920.342575
82965    gdb_82966               CC1C2OC3CC=C1C23       2.98385    1.815270    1.524400   0.9618   80.70 -0.2206 -0.0082  0.2124   945.9425  0.160420 -385.831524 -385.824427 -385.823483 -385.862645  29.180 -1876.276383 -1888.710474 -1899.379382 -1746.550192
82966    gdb_82967               OC1C2CC3CC=C1C23       2.94649    1.761590    1.462390   1.6616   80.28 -0.2223 -0.0051  0.2172   953.8910  0.161603 -385.839506 -385.832628 -385.831684 -385.870331  29.118 -1881.285160 -1893.856675 -1904.525583 -1751.373226
82967    gdb_82968               OC1C2CC3CN=C1N23       3.00070    1.910320    1.547110   2.4733   71.22 -0.2451 -0.0175  0.2275   887.9632  0.139091 -417.951861 -417.945317 -417.944373 -417.982516  26.914 -1654.580591 -1665.583334 -1675.066250 -1537.316729
82968    gdb_82969               OC1C2CN3CC=C1C23       3.09079    1.783540    1.498240   1.8496   76.38 -0.2054 -0.0095  0.1958   922.2005  0.149565 -401.866564 -401.859539 -401.858595 -401.897701  28.574 -1749.660127 -1761.250218 -1771.326130 -1626.321350
82969    gdb_82970               OC1C2OC3CC=C1C23       3.03376    1.854320    1.557790   1.8108   73.25 -0.2293 -0.0179  0.2114   890.9609  0.137500 -421.759028 -421.752391 -421.751447 -421.789776  27.475 -1694.451258 -1705.396270 -1714.879186 -1577.605944
82970    gdb_82971                CC1C2CC3CCC1C23       2.47483    1.772980    1.460010   0.1438   87.29 -0.2609  0.0747  0.3356  1044.4368  0.209092 -351.149529 -351.141794 -351.140850 -351.181851  31.892 -2211.817995 -2227.406574 -2240.447466 -2056.359543
82971    gdb_82972                CC1C2CC3COC1C23       2.52555    1.884060    1.542420   1.5202   80.64 -0.2355  0.0770  0.3125   979.6743  0.184996 -387.075514 -387.068025 -387.067081 -387.107316  30.332 -2029.039684 -2043.004897 -2054.859797 -1886.369865
82972    gdb_82973                CC1C2CC3OCC1C23       2.32077    2.009220    1.628930   1.5794   80.39 -0.2367  0.0756  0.3124   960.7102  0.185327 -387.074002 -387.066686 -387.065742 -387.105466  30.162 -2028.090890 -2042.164662 -2054.019562 -1885.208973
82973    gdb_82974                CC1C2CCC3OC1C23       2.48556    1.885630    1.567540   1.6520   80.34 -0.2384  0.0747  0.3131   977.8674  0.185250 -387.079324 -387.071897 -387.070953 -387.111148  30.213 -2031.430493 -2045.434611 -2057.289512 -1888.774480
82974    gdb_82975                CC1C2COC3CN1C23       2.38366    2.060570    1.677760   1.1743   76.80 -0.2107  0.0780  0.2887   926.5521  0.173725 -403.107108 -403.099974 -403.099029 -403.138390  29.262 -1900.261032 -1913.559830 -1924.821107 -1763.642282
82975    gdb_82976                CC1C2OC3CCN1C23       2.45339    2.029110    1.658150   0.5057   77.06 -0.2102  0.0722  0.2824   930.9601  0.173507 -403.114477 -403.107271 -403.106327 -403.145896  29.385 -1904.885146 -1918.138763 -1929.400667 -1768.352365
82976    gdb_82977                CC1C2OC3COC1C23       2.54394    1.983710    1.633720   1.8470   73.57 -0.2428  0.0727  0.3154   921.0732  0.161044 -423.001531 -422.994317 -422.993373 -423.033101  28.704 -1846.281453 -1858.641497 -1869.310405 -1716.580990
82977    gdb_82978                CC1C2OCC3CN1C23       2.58917    1.939420    1.590600   1.0464   77.07 -0.2107  0.0781  0.2888   943.9867  0.173445 -403.108802 -403.101520 -403.100576 -403.140388  29.394 -1901.324032 -1914.529959 -1925.791863 -1764.896045
82978    gdb_82979                OC1C2CC3CCC1C23       2.51532    1.815990    1.494790   1.6470   79.72 -0.2523  0.0623  0.3146   987.7915  0.185818 -387.078159 -387.070790 -387.069846 -387.109774  30.551 -2030.699445 -2044.739959 -2056.594859 -1887.912282
82979    gdb_82980                OC1C2CC3CCC1N23       2.59163    1.871410    1.544170   1.5998   76.45 -0.2115  0.0615  0.2730   953.7096  0.174514 -403.118355 -403.111184 -403.110239 -403.149709  29.526 -1907.318626 -1920.594206 -1931.855482 -1770.745057
82980    gdb_82981                OC1C2CC3COC1C23       2.53257    1.992580    1.615620   2.5772   72.93 -0.2426  0.0694  0.3120   913.1483  0.162429 -423.005116 -422.998312 -422.997368 -423.036145  28.327 -1848.531072 -1861.148396 -1871.817304 -1718.491127
82981    gdb_82982                OC1C2CC3OCC1C23       2.56385    1.898900    1.572490   2.4420   73.18 -0.2341  0.0622  0.2963   928.9313  0.161856 -423.000836 -422.993698 -422.992754 -423.032394  28.939 -1845.845334 -1858.253069 -1868.921977 -1716.137341
82982    gdb_82983                OC1C2CCC3OC1C23       2.52483    1.965300    1.641780   2.3380   72.80 -0.2474  0.0626  0.3100   913.4644  0.162612 -423.009271 -423.002477 -423.001533 -423.040400  28.212 -1851.138372 -1863.761971 -1874.430879 -1721.161178
82983    gdb_82984                OC1C2OC3COC1C23       2.66158    2.012770    1.659540   3.0778   66.15 -0.2399  0.0620  0.3019   868.8814  0.137760 -458.927964 -458.921121 -458.920177 -458.959135  27.271 -1663.784265 -1674.599383 -1684.082299 -1546.948364
82984    gdb_82985                CC1C2CC3CCC2C13       3.38151    1.490050    1.396410   0.1042   87.85 -0.2747  0.0866  0.3613  1064.1858  0.210312 -351.165288 -351.158036 -351.157091 -351.196424  31.096 -2221.706910 -2237.598575 -2250.638840 -2065.504232
82985    gdb_82986                CC1C2CC3COC2C13       3.53045    1.512130    1.428810   1.5718   80.46 -0.2317  0.0882  0.3199  1013.2597  0.186329 -387.087037 -387.080035 -387.079090 -387.118029  29.538 -2036.270470 -2050.541280 -2062.395552 -1893.092369
82986    gdb_82987                CC1C2CC3OCC2C13       3.52466    1.507020    1.419920   1.7039   80.59 -0.2342  0.0870  0.3213  1016.7826  0.186243 -387.085552 -387.078524 -387.077580 -387.116588  29.603 -2035.338619 -2049.593114 -2061.448014 -1892.188129
82987    gdb_82988                CC1C2OC3CCC2C13       3.55848    1.544590    1.433080   1.4900   80.89 -0.2313  0.0874  0.3187  1013.4075  0.185847 -387.089858 -387.082723 -387.081779 -387.120974  29.873 -2038.040673 -2052.228024 -2064.082924 -1894.940383
82988    gdb_82989                CC1C2OC3COC2C13       3.72156    1.565420    1.459870   1.8972   73.60 -0.2259  0.0857  0.3116   965.1169  0.161839 -423.007921 -423.001082 -423.000138 -423.038822  28.263 -1850.291235 -1862.886596 -1873.555504 -1720.170969
82989    gdb_82990                CC1C2OC3OCC2C13       3.71741    1.565810    1.461240   2.5052   73.42 -0.2427  0.0877  0.3304   965.4230  0.162129 -423.015652 -423.008849 -423.007905 -423.046533  28.145 -1855.142507 -1867.760458 -1878.429366 -1725.009691
82990    gdb_82991                CN1C2CC3COC2C13       3.51689    1.562200    1.441030   0.6645   77.54 -0.2084  0.0877  0.2960   990.4780  0.174173 -403.113685 -403.106755 -403.105811 -403.144575  28.992 -1904.388159 -1917.814969 -1929.076873 -1767.523426
82991    gdb_82992                OC1C2CC3CCC2C13       3.42834    1.530540    1.428770   1.2986   80.52 -0.2550  0.0775  0.3325  1003.3306  0.186888 -387.093759 -387.086792 -387.085848 -387.124616  29.826 -2040.488586 -2054.781358 -2066.636258 -1897.225771
82992    gdb_82993                OC1C2CC3COC2C13       3.58035    1.554650    1.463290   1.5127   73.21 -0.2314  0.0727  0.3040   952.4221  0.162917 -423.013982 -423.007290 -423.006346 -423.044663  28.243 -1854.094567 -1866.782172 -1877.451080 -1723.836249
82993    gdb_82994                OC1C2CC3OCC2C13       3.57427    1.551470    1.456150   2.7592   73.33 -0.2351  0.0724  0.3074   955.0393  0.162893 -423.014035 -423.007333 -423.006388 -423.044733  28.273 -1854.127825 -1866.809155 -1877.477435 -1723.880175
82994    gdb_82995                OC1C2OC3CCC2C13       3.61161    1.586320    1.463240   1.9839   73.02 -0.2373  0.0781  0.3154   952.5142  0.163022 -423.018762 -423.012182 -423.011238 -423.049361  28.057 -1857.094060 -1869.851946 -1880.520854 -1726.784286
82995    gdb_82996                OC1C2OC3COC2C13       3.78113    1.607540    1.491160   1.0068   65.83 -0.2326  0.0698  0.3025   904.6408  0.138884 -458.934848 -458.928543 -458.927599 -458.965250  26.516 -1668.104037 -1679.256755 -1688.739671 -1550.785582
82996    gdb_82997                OC1C2OC3OCC2C13       3.77813    1.607290    1.491480   2.0043   65.70 -0.2524  0.0788  0.3312   905.2936  0.139211 -458.944026 -458.937758 -458.936814 -458.974416  26.371 -1673.863315 -1685.039250 -1694.522166 -1556.537330
82997    gdb_82998                CC1C2C3COC3CN12       2.55636    1.757640    1.578640   1.4201   76.92 -0.2192  0.0717  0.2909   968.1114  0.173621 -403.104130 -403.096805 -403.095861 -403.135470  29.924 -1898.392310 -1911.571254 -1922.833158 -1761.809956
82998    gdb_82999                CC1C2C3OCC3CN12       2.61481    1.727080    1.520970   1.1324   76.99 -0.2220  0.0600  0.2820   982.1722  0.173183 -403.101715 -403.094102 -403.093158 -403.133734  30.124 -1896.876876 -1909.875097 -1921.137001 -1760.720601
82999    gdb_83000                CC1C2CC3CCC3C12       2.43025    1.631360    1.449210   0.1907   87.37 -0.2515  0.0714  0.3228  1070.8243  0.208939 -351.139928 -351.132053 -351.131108 -351.171835  32.651 -2205.793281 -2221.294009 -2234.334273 -2050.074413
83000    gdb_83001                CC1C2CC3COC3C12       2.50253    1.733150    1.497820   1.7686   80.41 -0.2407  0.0693  0.3100  1008.6240  0.185107 -387.066328 -387.058643 -387.057699 -387.098287  30.878 -2023.275386 -2037.117607 -2048.972507 -1880.704086
83001    gdb_83002                CC1C2CC3OCC3C12       2.46486    1.742410    1.540650   1.6757   80.47 -0.2458  0.0716  0.3174   999.8092  0.185500 -387.068233 -387.060779 -387.059835 -387.099696  30.708 -2024.470791 -2038.457966 -2050.312866 -1881.588247
83002    gdb_83003                CC1C2CC3OCC3N12       2.50699    1.815550    1.587800   0.5424   77.20 -0.2203  0.0783  0.2986   962.7038  0.173511 -403.103788 -403.096494 -403.095550 -403.135063  29.970 -1898.177702 -1911.376099 -1922.638003 -1761.554560
83003    gdb_83004                CC1C2OC3CCC3C12       2.58659    1.661000    1.499300   1.3457   80.75 -0.2306  0.0753  0.3058  1017.7124  0.184354 -387.063290 -387.055526 -387.054581 -387.095325  31.335 -2021.369014 -2035.161662 -2047.015934 -1878.845405
83004    gdb_83005                CC1C2OC3COC3C12       2.63829    1.778550    1.562180   1.3202   73.80 -0.2400  0.0660  0.3061   953.4618  0.160542 -422.987182 -422.979660 -422.978716 -423.019136  29.537 -1837.277326 -1849.444098 -1860.113006 -1707.817827
83005    gdb_83006                CN1C2CC3COC3C12       2.58712    1.776140    1.542980   2.2248   77.17 -0.2164  0.0630  0.2794   970.2917  0.173158 -403.097585 -403.090065 -403.089121 -403.129323  30.025 -1894.285264 -1907.341843 -1918.603747 -1757.952658
83006    gdb_83007                OC1C2CC3CCC3C12       2.48891    1.742720    1.552120   1.4592   80.27 -0.2456  0.0673  0.3128   992.8483  0.185360 -387.068684 -387.061104 -387.060160 -387.100289  31.302 -2024.753797 -2038.661907 -2050.516807 -1881.960359
83007    gdb_83008                OC1C2CC3COC3C12       2.56461    1.793170    1.591810   3.0569   73.25 -0.2322  0.0652  0.2974   943.3821  0.161575 -422.990231 -422.982943 -422.981998 -423.021674  29.493 -1839.190601 -1851.504210 -1862.172491 -1709.410445
83008    gdb_83009                OC1C2CC3OCC3C12       2.51515    1.877410    1.651510   2.8708   72.94 -0.2287  0.0653  0.2940   921.8395  0.162499 -422.998573 -422.991735 -422.990791 -423.029479  28.601 -1844.425281 -1857.021269 -1867.690177 -1714.308152
83009    gdb_83010                OC1C2OC3CCC3C12       2.67678    1.740030    1.605220   1.6518   73.05 -0.2367  0.0731  0.3097   942.6233  0.161221 -422.990162 -422.982916 -422.981972 -423.021721  29.598 -1839.147303 -1851.487267 -1862.156175 -1709.439938
83010    gdb_83011                OC1C2OC3COC3C12       2.64266    1.942870    1.646160   2.5639   66.05 -0.2326  0.0508  0.2834   880.5229  0.137791 -458.914004 -458.907219 -458.906275 -458.945077  27.497 -1655.024240 -1665.875753 -1675.358669 -1538.126843
83011    gdb_83012              CC1C2CC=C(C#C)C12       2.80585    1.316730    1.125110   0.8071   90.38 -0.2187 -0.0174  0.2012  1167.6246  0.159109 -348.728891 -348.720489 -348.719545 -348.761570  33.019 -1948.549104 -1960.164924 -1970.833832 -1820.056597
83012    gdb_83013              CC1C2CC=C(C#N)C12       2.81359    1.319520    1.128830   4.6150   83.75 -0.2489 -0.0419  0.2070  1140.9409  0.148958 -364.835072 -364.827054 -364.826110 -364.867580  30.813 -1866.574466 -1877.542069 -1887.617981 -1744.352028
83013    gdb_83014              CC1C2CN=C(C#C)N12       2.85672    1.452480    1.214020   1.9873   81.42 -0.2369 -0.0374  0.1995  1074.0344  0.135887 -380.821747 -380.813656 -380.812712 -380.854212  30.991 -1709.608737 -1719.641351 -1729.124267 -1593.736691
83014    gdb_83015              CC1C2CN=C(C#N)N12       2.86149    1.455220    1.215880   5.3647   75.25 -0.2600 -0.0637  0.1963  1050.4840  0.125512 -396.923341 -396.915605 -396.914661 -396.955610  29.010 -1624.755715 -1634.121915 -1643.011835 -1515.138051
83015    gdb_83016                CC1C2N1CC=C2C#C       2.95299    1.251030    0.942580   1.0342   88.10 -0.2182 -0.0253  0.1929  1257.7262  0.147051 -364.769636 -364.761296 -364.760352 -364.802318  32.317 -1825.512787 -1836.278332 -1846.354244 -1703.399536
83016    gdb_83017                CC1C2N1CC=C2C#N       2.98745    1.246380    0.943560   3.6452   81.61 -0.2407 -0.0505  0.1902  1231.6568  0.136838 -380.874542 -380.866582 -380.865638 -380.907051  30.143 -1742.738075 -1752.852893 -1762.335809 -1626.893639
83017    gdb_83018              CN1C2CC=C(C#N)C12       2.98319    1.335810    1.150000   4.4241   80.57 -0.2431 -0.0517  0.1914  1103.2104  0.136935 -380.866318 -380.858440 -380.857495 -380.898684  29.959 -1737.577441 -1747.743714 -1757.226003 -1621.643271
83018    gdb_83019              OC1C2CC=C(C#C)C12       2.96771    1.325440    1.149860   1.3788   83.00 -0.2251 -0.0283  0.1968  1110.0610  0.135431 -384.652382 -384.644281 -384.643337 -384.684778  31.737 -1764.205785 -1774.232752 -1783.715668 -1648.650631
83019    gdb_83020              OC1C2CC=C(C#N)C12       2.98235    1.323930    1.150650   3.8819   76.42 -0.2502 -0.0530  0.1972  1085.5754  0.124885 -400.757484 -400.749504 -400.748559 -400.790242  29.783 -1681.554065 -1690.767780 -1699.657072 -1572.603442
83020    gdb_83021               CC1=CCC2C(O)C12C       1.98714    1.697300    1.421760   1.7320   83.84 -0.2168  0.0190  0.2358  1092.5022  0.181940 -387.096808 -387.087748 -387.086803 -387.129765  35.434 -2042.401860 -2055.381257 -2067.235529 -1900.456815
83021    gdb_83022               CC1=CCC2C(O)C12O       2.02670    1.705500    1.434060   1.1870   76.45 -0.2221  0.0152  0.2372  1048.4216  0.158160 -423.019668 -423.010822 -423.009878 -423.052455  34.401 -1857.662583 -1868.998533 -1879.667441 -1728.725799
83022    gdb_83023               CC1C2CC=C(C)C12C       1.93263    1.642520    1.402740   0.2597   91.31 -0.2145  0.0314  0.2458  1149.9337  0.205291 -351.172286 -351.162818 -351.161874 -351.205624  36.904 -2226.098218 -2240.599323 -2253.640215 -2071.277315
83023    gdb_83024               CC1C2CC=C(C)C12O       1.97724    1.653770    1.411540   1.3721   83.87 -0.2189  0.0273  0.2461  1105.4174  0.181610 -387.095941 -387.086697 -387.085753 -387.129116  35.820 -2041.857810 -2054.721745 -2066.576645 -1900.049561
83024    gdb_83025               CC1=CCC2C(O)C2C1       2.57147    1.408970    1.281230   1.8772   83.99 -0.2265  0.0226  0.2491  1129.8612  0.183645 -387.095316 -387.086720 -387.085776 -387.128169  33.830 -2041.465617 -2054.736177 -2066.591077 -1899.455310
83025    gdb_83026               CC1=NCC2C(O)C2O1       2.87851    1.472120    1.290370   2.0363   72.31 -0.2449  0.0318  0.2766  1056.0264  0.147665 -439.081515 -439.072995 -439.072051 -439.114870  31.677 -1747.867961 -1758.519299 -1768.595211 -1625.664976
83026    gdb_83027               CC1C2CC=C(C)CC12       2.54884    1.335030    1.204830   0.2016   91.18 -0.2250  0.0377  0.2627  1211.4122  0.206831 -351.171136 -351.162041 -351.161097 -351.204609  35.379 -2225.376582 -2240.111749 -2253.152641 -2070.640393
83027    gdb_83028               CC1C2CN=C(C)OC12       2.72731    1.440710    1.282200   1.6134   79.61 -0.2392  0.0363  0.2756  1109.1991  0.171588 -403.159448 -403.150763 -403.149819 -403.192716  32.836 -1933.104853 -1945.430385 -1956.692289 -1797.732336
83028    gdb_83029              CC1C2CC=C(C=O)C12       2.63111    1.359280    1.140470   3.4023   83.44 -0.2439 -0.0543  0.1896  1151.4599  0.159518 -385.908014 -385.899746 -385.898802 -385.940888  31.552 -1924.274546 -1935.973824 -1946.642732 -1795.648379
83029    gdb_83030              CC1C2CN=C(C=O)N12       2.65983    1.522900    1.236250   3.5296   74.30 -0.2468 -0.0736  0.1732  1054.3186  0.136204 -417.998861 -417.990836 -417.989892 -418.031654  29.738 -1684.073514 -1694.146916 -1703.629832 -1568.151266
83030    gdb_83031                CC1C2N1CC=C2C=O       2.62270    1.349180    0.958960   3.0484   81.07 -0.2314 -0.0627  0.1687  1231.0060  0.147451 -401.947787 -401.939579 -401.938635 -401.980661  30.868 -1800.628290 -1811.476038 -1821.551950 -1678.379497
83031    gdb_83032              CC1C2NC=C(C=O)C12       2.74266    1.348900    1.141310   5.6053   82.24 -0.2016 -0.0263  0.1753  1130.6657  0.148004 -401.961976 -401.953476 -401.952532 -401.995174  31.637 -1809.532016 -1820.196531 -1830.272443 -1687.486535
83032    gdb_83033              CN1C2CC=C(C=O)C12       2.78039    1.380850    1.163170   3.9155   80.11 -0.2331 -0.0619  0.1712  1112.4134  0.147491 -401.939343 -401.931215 -401.930271 -401.972084  30.701 -1795.329604 -1806.227553 -1816.303465 -1672.997352
83033    gdb_83034              OC1C2CC=C(C=O)C12       2.79068    1.369800    1.163500   2.2945   76.37 -0.2423 -0.0545  0.1879  1095.1013  0.136028 -421.832355 -421.824429 -421.823485 -421.864914  30.181 -1740.464610 -1750.600763 -1760.083679 -1624.755715
83034    gdb_83035              OC1C2NC=C(C=O)C12       2.87061    1.366260    1.163320   6.6545   75.33 -0.2018 -0.0244  0.1773  1076.8458  0.124539 -437.881898 -437.873816 -437.872872 -437.914540  30.248 -1622.949117 -1632.098198 -1640.988118 -1513.669680
83035    gdb_83036              CC1C2CC=CC(=O)C12       2.18454    1.738220    1.335090   3.9050   81.79 -0.2325 -0.0447  0.1877  1051.6341  0.160778 -385.919198 -385.911178 -385.910234 -385.951640  31.178 -1931.292607 -1943.147507 -1953.816415 -1802.395356
83036    gdb_83037              CC1C2CC=CC(=O)N12       2.14371    2.032960    1.332170   4.3081   77.55 -0.2396 -0.0382  0.2014  1006.7047  0.148892 -401.965244 -401.957348 -401.956404 -401.997729  30.266 -1811.582715 -1822.626246 -1832.702158 -1689.089821
83037    gdb_83038                CC1C2N1CC=CC2=O       2.41128    1.626820    1.102150   3.4710   79.83 -0.2329 -0.0518  0.1811  1123.3961  0.148412 -401.958279 -401.950322 -401.949378 -401.990668  30.611 -1807.212115 -1818.217368 -1828.293280 -1684.658980
83038    gdb_83039              CC1C2NC=CC(=O)C12       2.25612    1.777590    1.354030   5.5752   79.04 -0.2061 -0.0227  0.1834  1017.6446  0.149491 -401.974468 -401.966401 -401.965457 -402.006883  31.120 -1817.370858 -1828.307085 -1838.382997 -1694.834038
83039    gdb_83040              CN1C2CC=CC(=O)C12       2.27317    1.786030    1.361950   4.0108   79.07 -0.2316 -0.0542  0.1774  1013.6689  0.148684 -401.949356 -401.941446 -401.940501 -401.981677  30.406 -1801.612852 -1812.647598 -1822.722882 -1679.017046
83040    gdb_83041              OC1C2CC=CC(=O)C12       2.30816    1.742480    1.384870   3.7963   74.68 -0.2372 -0.0552  0.1820   991.0513  0.137073 -421.841658 -421.833995 -421.833051 -421.873697  29.897 -1746.302326 -1756.603514 -1766.086430 -1630.267127
83041    gdb_83042              OC1C2NC=CC(=O)C12       2.40276    1.786960    1.414540   4.9359   72.09 -0.2130 -0.0341  0.1789   953.4153  0.126017 -437.896687 -437.889106 -437.888162 -437.928540  29.566 -1632.229348 -1641.692811 -1650.582731 -1522.454806
83042    gdb_83043               CC1C2C(O)C=CCN12       2.14503    1.811770    1.376910   1.7868   79.42 -0.2175  0.0107  0.2282  1039.5267  0.171996 -403.122456 -403.114024 -403.113080 -403.155049  33.077 -1909.892040 -1922.376332 -1933.638236 -1774.095955
83043    gdb_83044               CC1C2CC=CC(C)C12       2.05017    1.741410    1.316700   0.2612   90.36 -0.2322  0.0313  0.2635  1130.5187  0.207436 -351.164026 -351.155204 -351.154259 -351.196905  35.048 -2220.914993 -2235.821470 -2248.861734 -2065.806064
83044    gdb_83045               CC1C2CC=CC(O)C12       2.07399    1.775700    1.342370   1.9119   82.75 -0.2437  0.0183  0.2621  1075.6551  0.184001 -387.089925 -387.081324 -387.080380 -387.122720  33.838 -2038.082716 -2051.350139 -2063.205039 -1896.036014
83045    gdb_83046               CC1C2OC=NC(C)C12       2.16299    1.840590    1.386280   1.9536   78.72 -0.2427  0.0278  0.2704  1040.6847  0.172251 -403.149870 -403.141514 -403.140569 -403.182468  32.386 -1927.094572 -1939.626554 -1950.887830 -1791.301624
83046    gdb_83047               CC1C=CCC2C(O)C12       2.19399    1.758240    1.380450   1.7697   83.20 -0.2281  0.0163  0.2445  1061.8565  0.184079 -387.089908 -387.081555 -387.080611 -387.122292  33.521 -2038.072048 -2051.495093 -2063.349993 -1895.767440
83047    gdb_83048               CC1N=COC2C(O)C12       2.30959    1.849720    1.452800   1.9537   71.53 -0.2399  0.0127  0.2525   976.8316  0.148591 -439.070877 -439.062882 -439.061938 -439.103150  31.027 -1741.192520 -1752.173300 -1762.249212 -1618.310570
83048    gdb_83049               CN1C2CC=CC(O)C12       2.15432    1.828820    1.362720   2.1470   79.70 -0.2204  0.0107  0.2311  1039.2037  0.171972 -403.121921 -403.113458 -403.112514 -403.154517  33.032 -1909.556323 -1922.021161 -1933.283065 -1773.762120
83049    gdb_83050               OC1C2CC=CC(O)C12       2.23733    1.830170    1.423780   2.6007   75.37 -0.2441  0.0074  0.2515   997.4184  0.161168 -423.016953 -423.009100 -423.008156 -423.048890  31.754 -1855.958896 -1867.917963 -1878.586871 -1726.488730
83050    gdb_83051                CC1C2CC=CC12C#C       2.57212    1.464100    1.212660   1.0700   88.19 -0.2224  0.0126  0.2350  1117.8764  0.158665 -348.724142 -348.715646 -348.714701 -348.756729  33.493 -1945.569064 -1957.125897 -1967.794178 -1817.018825
83051    gdb_83052                CC1C2CC=CC12C#N       2.56123    1.478960    1.221640   4.6516   82.19 -0.2486 -0.0052  0.2434  1089.6866  0.148631 -364.832669 -364.824581 -364.823637 -364.865059  31.206 -1865.066562 -1875.990239 -1886.066151 -1742.770078
83052    gdb_83053                CC1C2NC=NC12C#C       2.71247    1.518470    1.254560   3.2931   80.05 -0.2274  0.0168  0.2442  1054.7895  0.135553 -380.831630 -380.823219 -380.822275 -380.864301  32.295 -1715.810409 -1725.642220 -1735.125136 -1600.067629
83053    gdb_83054                CC1C2NC=NC12C#N       2.70030    1.534960    1.263920   6.1824   74.22 -0.2461 -0.0016  0.2445  1027.1380  0.125389 -396.939153 -396.931117 -396.930173 -396.971653  30.100 -1634.677888 -1643.855834 -1652.745754 -1525.205178
83054    gdb_83055                CC1C2OC=NC12C#C       2.77933    1.517060    1.258850   1.7810   75.50 -0.2413  0.0052  0.2465  1036.0628  0.123484 -400.708833 -400.700778 -400.699834 -400.741281  30.618 -1651.025125 -1660.191776 -1669.081696 -1541.879974
83055    gdb_83056                CC1C2OC=NC12C#N       2.76746    1.532970    1.268000   4.6515   69.89 -0.2705 -0.0146  0.2560  1008.6771  0.113268 -416.814583 -416.806907 -416.805963 -416.846847  28.444 -1568.780030 -1577.295327 -1585.592251 -1465.896792
83056    gdb_83057                CC1N2CC=CC12C#C       2.70003    1.490060    1.238760   1.8327   84.49 -0.2196  0.0034  0.2230  1083.4095  0.146858 -364.758305 -364.750056 -364.749112 -364.790603  32.531 -1818.402483 -1829.225131 -1839.301043 -1696.048268
83057    gdb_83058                CC1N2CC=CC12C#N       2.68656    1.505500    1.247060   5.1846   78.56 -0.2421 -0.0153  0.2269  1056.0476  0.136672 -380.865050 -380.857174 -380.856230 -380.897176  30.361 -1736.781760 -1746.949288 -1756.432204 -1620.696987
83058    gdb_83059                CN1C2CC=CC12C#C       2.72916    1.479880    1.245060   1.7402   84.85 -0.2266 -0.0013  0.2253  1080.4416  0.146630 -364.754375 -364.746059 -364.745115 -364.786783  32.594 -1815.936372 -1826.716977 -1836.792889 -1693.651184
83059    gdb_83060                CN1C2CC=CC12C#N       2.71673    1.494020    1.253830   5.2678   78.83 -0.2490 -0.0199  0.2292  1053.0576  0.136491 -380.861473 -380.853534 -380.852590 -380.893706  30.415 -1734.537160 -1744.665155 -1754.148071 -1618.519531
83060    gdb_83061                NC1C2NC=NC12C#C       2.84312    1.513110    1.265000   2.9821   76.69 -0.2156  0.0111  0.2267  1023.7566  0.124893 -396.876042 -396.867878 -396.866934 -396.908299  31.744 -1595.075167 -1604.172793 -1613.062713 -1485.449972
83061    gdb_83062                NC1C2NC=NC12C#N       2.82403    1.529870    1.271580   5.9179   71.10 -0.2359 -0.0069  0.2291   997.3632  0.114675 -412.983280 -412.975491 -412.974547 -413.015351  29.601 -1513.763806 -1522.207567 -1530.504491 -1410.399269
83062    gdb_83063                NC1C2OC=NC12C#C       2.92239    1.511320    1.269970   0.9296   72.25 -0.2267  0.0003  0.2270  1004.8754  0.112599 -416.752406 -416.744515 -416.743571 -416.784557  30.274 -1529.763403 -1538.143786 -1546.440710 -1426.809256
83063    gdb_83064                NC1C2OC=NC12C#N       2.90129    1.527720    1.275960   4.3822   66.93 -0.2499 -0.0191  0.2308   978.9324  0.102319 -432.857974 -432.850460 -432.849516 -432.889924  28.165 -1447.404102 -1455.131875 -1462.835803 -1350.701200
83064    gdb_83065                OC1C2CC=CC12C#C       2.74089    1.455600    1.237380   1.5737   80.78 -0.2244 -0.0001  0.2242  1063.2862  0.135304 -384.648217 -384.640168 -384.639224 -384.680346  31.973 -1761.592211 -1771.651807 -1781.134723 -1645.869511
83065    gdb_83066                OC1C2CC=CC12C#N       2.72628    1.470190    1.245930   4.5089   74.99 -0.2504 -0.0180  0.2324  1035.7172  0.125173 -400.755741 -400.748080 -400.747136 -400.787692  29.734 -1680.460317 -1689.874207 -1698.764127 -1571.003294
83066    gdb_83067                OC1C2NC=NC12C#C       2.92291    1.512640    1.268810   4.2444   72.82 -0.2269  0.0075  0.2344  1003.3449  0.112320 -416.752817 -416.745008 -416.744064 -416.784726  30.576 -1530.021309 -1538.453148 -1546.750072 -1426.915305
83067    gdb_83068                OC1C2NC=NC12C#N       2.90578    1.529320    1.300210   5.3891   66.82 -0.2417 -0.0018  0.2399   969.5780  0.101717 -432.860942 -432.853175 -432.852230 -432.893092  28.848 -1449.266548 -1456.835562 -1464.538863 -1352.689148
83068    gdb_83069                OC1C2OC=NC12C#C       2.96843    1.514550    1.288270   1.0735   68.31 -0.2425  0.0046  0.2471   981.7848  0.099908 -436.629891 -436.622197 -436.621253 -436.661877  29.280 -1465.155076 -1472.770526 -1480.474454 -1368.834955
83069    gdb_83070                OC1C2OC=NC12C#N       2.95824    1.529780    1.295200   3.4162   63.00 -0.2696 -0.0144  0.2552   955.4334  0.089689 -452.734919 -452.727646 -452.726702 -452.766651  27.086 -1382.456920 -1389.447371 -1396.558303 -1292.354786
83070    gdb_83071                CC1C2CC=CC12C=O       2.48460    1.468890    1.209340   3.4065   82.26 -0.2347 -0.0138  0.2210  1112.8610  0.159250 -385.906594 -385.898294 -385.897350 -385.939288  31.905 -1923.383483 -1935.062681 -1945.731589 -1794.644365
83071    gdb_83072                CC1C2NC=NC12C=O       2.62039    1.548860    1.282780   4.1040   74.02 -0.2275 -0.0208  0.2067  1033.9147  0.135947 -418.017501 -418.009201 -418.008257 -418.050280  30.933 -1695.770281 -1705.671118 -1715.154034 -1579.839249
83072    gdb_83073                CC1C2OC=NC12C=O       2.68129    1.549670    1.286460   2.3891   69.55 -0.2485 -0.0317  0.2168  1015.0990  0.123746 -437.893695 -437.885727 -437.884783 -437.926306  29.307 -1630.351841 -1639.572458 -1648.462378 -1521.052951
83073    gdb_83074                CC1N2CC=CC12C=O       2.62299    1.480950    1.235900   3.2856   78.33 -0.2265 -0.0246  0.2019  1079.4754  0.147197 -401.940609 -401.932449 -401.931505 -401.973170  31.178 -1796.124031 -1807.001899 -1817.077811 -1673.678827
83074    gdb_83075                CN1C2CC=CC12C=O       2.61283    1.497950    1.237170   3.4645   78.47 -0.2385 -0.0242  0.2143  1074.9879  0.147139 -401.937696 -401.929520 -401.928576 -401.970273  31.175 -1794.296097 -1805.163925 -1815.239837 -1671.860934
83075    gdb_83076                OC1C2CC=CC12C=O       2.63019    1.462140    1.232790   2.8799   75.07 -0.2365 -0.0194  0.2171  1058.3426  0.135708 -421.830011 -421.822098 -421.821154 -421.862347  30.488 -1738.993729 -1749.138039 -1758.620955 -1623.144900
83076    gdb_83077                OC1C2NC=NC12C=O       2.80223    1.552700    1.305930   4.8880   67.03 -0.2296 -0.0237  0.2060   979.7200  0.112608 -453.938473 -453.930757 -453.929813 -453.970533  29.254 -1509.846267 -1518.335837 -1526.632761 -1406.578994
83077    gdb_83078                OC1C2OC=NC12C=O       2.87143    1.553650    1.313480   2.9923   62.65 -0.2472 -0.0348  0.2125   960.4718  0.099974 -473.812951 -473.805302 -473.804358 -473.845141  28.114 -1443.351021 -1450.994081 -1458.698009 -1346.902888
83078    gdb_83079                CC1C2CC=CC1C2=O       2.37915    1.706970    1.504770   2.9512   79.76 -0.2218 -0.0057  0.2161   998.0333  0.160663 -385.906573 -385.898881 -385.897937 -385.938314  30.765 -1923.370306 -1935.431029 -1946.099937 -1794.033171
83079    gdb_83080                CC1C2NC=NC1C2=O       2.53532    1.749320    1.543260   4.3989   72.39 -0.2139 -0.0197  0.1942   943.5480  0.137531 -418.006913 -417.999273 -417.998329 -418.038724  29.644 -1689.126216 -1699.441209 -1708.924125 -1572.587755
83080    gdb_83081                CC1C2OC=NC1C2=O       2.58595    1.762200    1.556120   3.0135   68.32 -0.2311 -0.0344  0.1967   923.7454  0.125266 -437.882985 -437.875595 -437.874651 -437.914692  28.240 -1623.631219 -1633.214537 -1642.104457 -1513.765061
83081    gdb_83082                CN1C2CC=CC1C2=O       2.36795    1.740840    1.509850   2.0196   77.56 -0.2281 -0.0081  0.2200   985.7897  0.148472 -401.936609 -401.928939 -401.927994 -401.968474  30.144 -1793.613995 -1804.799343 -1814.874627 -1670.732045
83082    gdb_83083                OC1C2CC=CC1C2=O       2.47159    1.724520    1.545200   2.4613   72.35 -0.2280 -0.0188  0.2092   941.1964  0.137405 -421.833989 -421.826751 -421.825807 -421.865312  29.202 -1741.489960 -1752.057839 -1761.540755 -1625.005464
83083    gdb_83084                OC1C2NC=NC1C2=O       2.65264    1.767080    1.589340   3.2520   65.00 -0.2202 -0.0345  0.1857   886.2492  0.114248 -453.932486 -453.925276 -453.924332 -453.963824  28.175 -1506.089371 -1514.896460 -1523.193384 -1402.369036
83084    gdb_83085                OC1C2OC=NC1C2=O       2.67010    1.786790    1.594060   1.5564   61.00 -0.2384 -0.0505  0.1878   870.0119  0.101753 -473.805892 -473.798872 -473.797927 -473.837198  26.901 -1438.921435 -1446.959198 -1454.662498 -1341.918584
83085    gdb_83086                 CC1C2CC=CC1C2C       2.27561    1.615850    1.396830   0.2067   89.77 -0.2281  0.0230  0.2511  1111.9220  0.207594 -351.160786 -351.152378 -351.151434 -351.192927  34.405 -2218.881864 -2234.048129 -2247.089021 -2063.309833
83086    gdb_83087                 CC1C2CC=CC1C2O       2.28388    1.656570    1.423200   1.1209   82.54 -0.2288  0.0195  0.2483  1055.1045  0.184202 -387.086934 -387.078852 -387.077908 -387.118774  33.090 -2036.205837 -2049.798937 -2061.653837 -1893.559863
83087    gdb_83088                 CC1C2OC=NC1C2C       2.44513    1.690550    1.452280   2.0257   77.77 -0.2418  0.0181  0.2598  1029.5316  0.172480 -403.149362 -403.141270 -403.140325 -403.181503  31.758 -1926.775797 -1939.473442 -1950.734718 -1790.696078
83088    gdb_83089                 CC1C2OC=NC1C2O       2.44874    1.738670    1.481480   2.4083   70.53 -0.2425  0.0138  0.2562   973.1034  0.149002 -439.072757 -439.065008 -439.064064 -439.104520  30.474 -1742.372237 -1753.507385 -1763.583297 -1619.170258
83089    gdb_83090                 CN1C2CC=CC1C2O       2.55488    1.580270    1.441310   1.5782   79.92 -0.1948  0.0159  0.2107  1033.9868  0.171836 -403.112473 -403.104435 -403.103491 -403.144256  32.549 -1903.627618 -1916.359148 -1927.621052 -1767.323250
83090    gdb_83091                 OC1C2CC=CC1C2O       2.40340    1.655190    1.459350   2.5234   75.08 -0.2369  0.0065  0.2434   999.2803  0.161132 -423.016893 -423.009269 -423.008325 -423.048334  31.464 -1855.921246 -1868.024012 -1878.692920 -1726.139835
83091    gdb_83092                 OC1C2OC=NC1C2O       2.54849    1.749510    1.515180   2.4356   63.17 -0.2440  0.0008  0.2447   920.2074  0.125636 -474.998860 -474.991487 -474.990542 -475.030235  29.089 -1559.667972 -1569.261330 -1578.150622 -1449.337457
83092    gdb_83093                CC1C2CC=CC1C=C2       2.16274    1.916970    1.787780   0.1587   86.02 -0.2225  0.0111  0.2336   966.3579  0.185640 -349.973802 -349.966407 -349.965463 -350.004896  31.241 -2101.890341 -2115.915167 -2127.770067 -1959.032270
83093    gdb_83094                CC1C2OC=NC1C=C2       2.37013    1.991380    1.878120   1.9330   74.08 -0.2421 -0.0050  0.2371   885.3139  0.150676 -401.961655 -401.954664 -401.953720 -401.992589  28.492 -1809.330585 -1820.942012 -1831.017924 -1685.864424
83094    gdb_83095                OC1C2CC=CC1C=C2       2.21754    1.948730    1.842300   1.6859   78.86 -0.2324  0.0017  0.2340   913.0932  0.162617 -385.903460 -385.896509 -385.895564 -385.934168  29.626 -1921.416870 -1933.942577 -1944.610858 -1791.431518
83095    gdb_83096                OC1C2OC=NC1C=C2       2.40338    2.043610    1.930900   1.7761   67.02 -0.2468 -0.0139  0.2329   834.3111  0.127404 -437.888443 -437.881832 -437.880887 -437.918987  27.069 -1627.056163 -1637.128310 -1646.017603 -1516.460212
83096    gdb_83097                CC1C2CC=CC2C1=O       2.44356    1.709240    1.277140   2.7894   80.22 -0.2240 -0.0188  0.2052  1048.3715  0.160069 -385.915101 -385.907132 -385.906188 -385.947769  30.837 -1928.721703 -1940.608606 -1951.277514 -1799.966268
83097    gdb_83098                CC1C2CC=CN2C1=O       2.55530    1.740440    1.237360   3.3636   77.25 -0.2163  0.0002  0.2165  1039.2593  0.149080 -401.974415 -401.966597 -401.965652 -402.006969  29.822 -1817.337600 -1828.430077 -1838.505361 -1694.888004
83098    gdb_83099                CC1C2CN=CN2C1=O       2.59257    1.751350    1.266130   2.9644   72.89 -0.2457 -0.0138  0.2319  1008.0277  0.137834 -418.032611 -418.024976 -418.024031 -418.065066  28.606 -1705.251942 -1715.570073 -1725.052361 -1589.117597
83099    gdb_83100                CC1C2OC=NC2C1=O       2.49576    1.846470    1.321240   3.2895   68.60 -0.2403 -0.0361  0.2042   970.1175  0.124743 -437.903418 -437.895799 -437.894854 -437.935998  28.209 -1636.453111 -1645.892729 -1654.782021 -1527.134768
83100    gdb_83101                CC1N2CC=CC2C1=O       2.56470    1.739110    1.301210   2.4423   76.81 -0.2250 -0.0249  0.2001  1014.6818  0.148255 -401.948538 -401.940771 -401.939827 -401.980870  30.005 -1801.099550 -1812.224029 -1822.299941 -1678.510646
83101    gdb_83102                CN1C2CC=CC2C1=O       2.65981    1.673580    1.195890   3.6482   78.17 -0.2317  0.0095  0.2412  1059.1766  0.149137 -401.985824 -401.977847 -401.976902 -402.018582  29.805 -1824.496850 -1835.489553 -1845.564837 -1702.175266
83102    gdb_83103                NC1C2CN=CN2C1=N       2.57848    1.786240    1.285070   0.7681   74.07 -0.2368 -0.0044  0.2324   994.4135  0.139148 -414.173357 -414.165663 -414.164718 -414.205908  29.116 -1632.696214 -1642.976694 -1652.458983 -1516.261919
83103    gdb_83104                OC1C2CC=CC2C1=O       2.45227    1.781160    1.303110   1.8255   73.13 -0.2313 -0.0322  0.1991   995.4523  0.136244 -421.837161 -421.829255 -421.828311 -421.870065  29.731 -1743.480418 -1753.629121 -1763.112037 -1627.988014
83104    gdb_83105                OC1C2CC=CN2C1=N       2.60855    1.793320    1.289080   1.9097   74.63 -0.2179  0.0014  0.2193   991.3669  0.137628 -417.994357 -417.986682 -417.985738 -418.026724  29.456 -1681.247213 -1691.540243 -1701.023159 -1565.057647
83105    gdb_83106                OC1C2CC=CN2C1=O       2.62183    1.793590    1.278870   2.1453   70.16 -0.2227 -0.0102  0.2125   978.2541  0.125474 -437.895657 -437.888072 -437.887127 -437.927985  28.553 -1631.583013 -1641.043967 -1649.933259 -1522.106538
83106    gdb_83107                OC1C2CN=CN2C1=N       2.65100    1.798980    1.306340   1.1891   70.72 -0.2430 -0.0105  0.2326   966.4178  0.126309 -434.052498 -434.044957 -434.044013 -434.084900  28.304 -1569.127043 -1578.614979 -1587.504899 -1459.336813
83107    gdb_83108                OC1C2CN=CN2C1=O       2.65200    1.807420    1.300780   2.1504   66.12 -0.2487 -0.0241  0.2247   951.0535  0.114146 -453.953080 -453.945651 -453.944707 -453.985387  27.391 -1519.012291 -1527.681956 -1535.978880 -1415.900012
83108    gdb_83109                OC1C2NC=NC2C1=O       2.52239    1.884700    1.369880   2.9892   65.47 -0.2267 -0.0427  0.1840   927.9870  0.113330 -453.943945 -453.936248 -453.935304 -453.976614  28.389 -1513.279997 -1521.781489 -1530.078413 -1410.394876
83109    gdb_83110                OC1C2OC=NC2C1=O       2.48757    1.910320    1.337820   3.0804   61.57 -0.2418 -0.0487  0.1930   922.8562  0.101282 -473.822047 -473.814793 -473.813848 -473.854181  26.887 -1449.058843 -1456.949769 -1464.653069 -1352.575569
83110    gdb_83111                CC1C2CC=CC=CC12       2.68250    1.488220    1.193340   0.4209   90.55 -0.2104 -0.0177  0.1928  1134.5108  0.184744 -349.955637 -349.947449 -349.946505 -349.988142  32.615 -2090.491640 -2104.018852 -2115.873752 -1948.518984
83111    gdb_83112                OC1C2CC=CC=CC12       2.63306    1.577990    1.246940   1.2132   83.40 -0.2145 -0.0286  0.1859  1063.1910  0.160907 -385.879775 -385.871710 -385.870766 -385.912622  31.432 -1906.554320 -1918.380982 -1929.049890 -1777.911210
83112    gdb_83113                 CC12CC=CCC1C2O       2.22779    1.618230    1.431540   1.7790   83.24 -0.2250  0.0194  0.2443  1071.6721  0.183485 -387.093205 -387.084661 -387.083717 -387.125666  34.083 -2040.140946 -2053.444136 -2065.299036 -1897.884655
83113    gdb_83114                 CC12CN=COC1C2O       2.29128    1.756950    1.467610   2.2728   71.32 -0.2453  0.0280  0.2733   991.4715  0.147891 -439.074520 -439.066143 -439.065199 -439.107228  31.709 -1743.478536 -1754.219607 -1764.295519 -1620.869552
83114    gdb_83115                 CC12OC=NCC1C2O       2.27504    1.775620    1.489520   2.4512   71.61 -0.2475  0.0279  0.2754   987.3152  0.147787 -439.078569 -439.070193 -439.069249 -439.111250  31.762 -1746.019320 -1756.761019 -1766.836931 -1623.393393
83115    gdb_83116                 CC1C2CC=CCC12C       2.09761    1.608010    1.381570   0.1264   90.40 -0.2322  0.0355  0.2677  1133.7309  0.206813 -351.168624 -351.159647 -351.158702 -351.201579  35.530 -2223.800280 -2238.609492 -2251.649757 -2068.739041
83116    gdb_83117                 CC1C2CC=CCC12O       2.11436    1.629770    1.395540   1.2034   83.07 -0.2354  0.0314  0.2669  1085.6104  0.183080 -387.093516 -387.084794 -387.083850 -387.126258  34.452 -2040.336101 -2053.527595 -2065.382495 -1898.256141
83117    gdb_83118                 CC1C2CN=COC12C       2.17570    1.745740    1.449720   2.1252   78.99 -0.2411  0.0320  0.2731  1044.0814  0.171597 -403.156154 -403.147553 -403.146609 -403.188982  32.935 -1931.037838 -1943.416081 -1954.677985 -1795.389218
83118    gdb_83119                 CC1C2OC=NCC12C       2.18214    1.723380    1.434360   2.0308   78.65 -0.2409  0.0306  0.2715  1047.7545  0.171843 -403.152306 -403.143770 -403.142825 -403.185019  32.818 -1928.623184 -1941.042214 -1952.303491 -1792.902400
83119    gdb_83120                 CC1C2OC=NCC12O       2.22106    1.735100    1.445440   1.1396   71.33 -0.2340  0.0241  0.2581  1000.7585  0.147907 -439.075285 -439.066969 -439.066025 -439.107889  31.764 -1743.958580 -1754.737930 -1764.813842 -1621.284336
83120    gdb_83121                 OC1C2CC=CCC12O       2.23880    1.641480    1.448180   1.3496   75.88 -0.2218  0.0146  0.2364  1022.9358  0.159688 -423.017394 -423.009103 -423.008159 -423.049647  33.016 -1856.235628 -1867.919845 -1878.588754 -1726.963754
83121    gdb_83122                 OC1C2OC=NCC12O       2.31475    1.775790    1.487290   1.8866   64.21 -0.2399  0.0251  0.2650   944.1827  0.124088 -474.996552 -474.988450 -474.987506 -475.029012  30.596 -1558.219681 -1567.355585 -1576.245505 -1448.570014
83122    gdb_83123               CC12C(O)C1CCC2=O       2.03752    1.778220    1.404750   2.3553   75.34 -0.2349 -0.0090  0.2259  1040.8865  0.158935 -423.050686 -423.041961 -423.041017 -423.083809  33.207 -1877.126658 -1888.538536 -1899.207444 -1748.400716
83123    gdb_83124               CC12C(O)C1CNC2=O       2.03128    1.826360    1.474110   4.8600   72.07 -0.2363  0.0359  0.2722  1005.9971  0.148135 -439.116234 -439.107645 -439.106701 -439.149009  32.552 -1769.654446 -1780.262486 -1790.338398 -1647.087506
83124    gdb_83125               CC12C(O)C1COC2=N       2.06831    1.850760    1.457880   2.7365   72.83 -0.2489  0.0171  0.2660  1002.8061  0.148077 -439.091076 -439.082698 -439.081754 -439.123664  32.077 -1753.867575 -1764.608019 -1774.683931 -1631.183290
83125    gdb_83126               CC12C(O)C1COC2=O       2.07087    1.855910    1.470210   3.8421   67.73 -0.2566  0.0005  0.2571   983.7854  0.135818 -458.992832 -458.984558 -458.983614 -459.025437  31.151 -1704.489519 -1714.406671 -1723.889587 -1588.553466
83126    gdb_83127               CC12C(O)C1NCC2=O       2.10511    1.808150    1.399800   3.9463   71.70 -0.2255 -0.0157  0.2098  1014.5791  0.147489 -439.084721 -439.076127 -439.075183 -439.117936  32.389 -1749.879755 -1760.484657 -1770.560569 -1627.588919
83127    gdb_83128               CC12C(O)C1OCC2=O       2.11922    1.822430    1.417240   2.6575   68.25 -0.2463 -0.0245  0.2218   994.1779  0.134337 -458.961600 -458.952973 -458.952029 -458.994888  31.799 -1684.891158 -1694.586799 -1704.069715 -1569.383694
83128    gdb_83129               CC1C2CCC(=O)C12C       1.95030    1.724710    1.386560   2.9914   82.45 -0.2326 -0.0088  0.2237  1099.3868  0.182275 -387.124318 -387.115147 -387.114203 -387.157972  34.669 -2059.664633 -2072.574376 -2084.429276 -1918.156961
83129    gdb_83130               CC1C2CCC(=O)C12O       2.07687    1.727000    1.358320   2.8015   75.86 -0.2374 -0.0223  0.2152  1056.4781  0.158961 -423.048277 -423.039647 -423.038703 -423.081256  33.147 -1875.614988 -1887.086480 -1897.755388 -1746.798686
83130    gdb_83131               CC1C2CNC(=O)C12C       1.98411    1.763330    1.446190   3.6256   79.09 -0.2359  0.0343  0.2702  1060.3658  0.171715 -403.194530 -403.185596 -403.184652 -403.227714  33.868 -1955.119124 -1967.288406 -1978.550310 -1819.693896
83131    gdb_83132               CC1C2CNC(=O)C12O       2.08380    1.764420    1.439170   3.4835   72.00 -0.2404  0.0205  0.2610  1015.6251  0.148155 -439.117696 -439.109196 -439.108252 -439.150395  32.517 -1770.571864 -1781.235752 -1791.311664 -1647.957233
83132    gdb_83133               CC1C2COC(=N)C12C       1.99587    1.799830    1.454460   2.9581   80.22 -0.2495  0.0297  0.2792  1054.5839  0.171571 -403.169306 -403.160560 -403.159616 -403.202264  33.412 -1939.290837 -1951.578090 -1962.839994 -1803.723792
83133    gdb_83134               CC1C2COC(=N)C12O       2.09514    1.798950    1.450580   2.4050   73.25 -0.2412  0.0166  0.2578  1009.4530  0.147946 -439.092580 -439.084212 -439.083268 -439.125146  32.159 -1754.811348 -1765.558067 -1775.633979 -1632.113258
83134    gdb_83135               CC1C2COC(=O)C12C       2.00454    1.804470    1.463240   4.2914   75.04 -0.2595  0.0134  0.2729  1035.4122  0.159544 -423.071362 -423.062795 -423.061851 -423.104182  32.392 -1890.101034 -1901.612059 -1912.280967 -1761.184957
83135    gdb_83136               CC1C2COC(=O)C12N       2.02808    1.815960    1.467300   3.2381   71.42 -0.2447  0.0098  0.2545  1010.2533  0.148743 -439.115797 -439.107381 -439.106437 -439.148441  31.961 -1769.380225 -1780.096823 -1790.172735 -1646.731081
83136    gdb_83137               CC1C2COC(=O)C12O       2.09290    1.804340    1.464090   3.2967   68.06 -0.2550  0.0004  0.2553   990.4035  0.135742 -458.992831 -458.984569 -458.983625 -459.025380  31.226 -1704.488892 -1714.413574 -1723.896490 -1588.517698
83137    gdb_83138               CC1C2NCC(=O)C12O       2.09316    1.751770    1.381420   2.1217   72.36 -0.2151 -0.0261  0.1890  1029.0070  0.147240 -439.081156 -439.072455 -439.071511 -439.114384  32.791 -1747.642685 -1758.180444 -1768.256356 -1625.360007
83138    gdb_83139               CC1C2OCC(=O)C12C       2.01080    1.763470    1.413140   2.1214   75.65 -0.2402 -0.0215  0.2187  1050.7051  0.157826 -423.038238 -423.029226 -423.028282 -423.071858  33.231 -1869.315426 -1880.547209 -1891.216117 -1740.901356
83139    gdb_83140               CC1C2OCC(=O)C12O       2.13564    1.765870    1.384870   1.4187   69.05 -0.2427 -0.0357  0.2071  1008.7941  0.134174 -458.959360 -458.950751 -458.949807 -458.992534  31.936 -1683.485538 -1693.192474 -1702.675390 -1567.906538
83140    gdb_83141               CC1N2CCC(=O)C12C       2.02469    1.745290    1.425840   2.1831   79.03 -0.2319 -0.0215  0.2105  1064.1007  0.170376 -403.160264 -403.151299 -403.150355 -403.193617  33.883 -1933.616900 -1945.766730 -1957.028634 -1798.297722
83141    gdb_83142               CN1C2CCC(=O)C12C       1.99405    1.808330    1.420050   2.7139   79.68 -0.2257 -0.0194  0.2062  1058.7188  0.170302 -403.157328 -403.148344 -403.147399 -403.190738  33.839 -1931.774534 -1943.912440 -1955.173717 -1796.491124
83142    gdb_83143               CN1C2CNC(=O)C12C       2.03285    1.849030    1.471390   3.5660   76.09 -0.2309  0.0220  0.2530  1021.8829  0.159721 -419.226955 -419.218189 -419.217245 -419.259926  33.087 -1826.861932 -1838.247455 -1848.916363 -1697.680419
83143    gdb_83144               CN1C2COC(=N)C12C       2.04559    1.885360    1.479340   2.6033   77.29 -0.2374  0.0172  0.2545  1016.8330  0.159566 -419.202071 -419.193478 -419.192534 -419.234861  32.612 -1811.246998 -1822.741080 -1833.409988 -1681.951906
83144    gdb_83145               CN1C2COC(=O)C12C       2.05378    1.892130    1.486920   3.5525   72.09 -0.2457  0.0000  0.2457   997.9226  0.147472 -439.102925 -439.094494 -439.093550 -439.135603  31.640 -1761.302929 -1772.010115 -1782.086027 -1638.675120
83145    gdb_83146               NC12C(O)C1COC2=O       2.08764    1.871330    1.477220   2.9598   64.10 -0.2469 -0.0025  0.2444   958.3598  0.125096 -475.036831 -475.028753 -475.027809 -475.069154  30.694 -1583.495116 -1592.646080 -1601.536000 -1473.759480
83146    gdb_83147               OC1C2CCC(=O)C12O       2.15936    1.777550    1.386350   1.7323   68.69 -0.2354 -0.0221  0.2133   996.2129  0.135593 -458.974230 -458.966066 -458.965121 -459.006606  31.686 -1692.816597 -1702.802775 -1712.285063 -1576.736844
83147    gdb_83148               OC1C2CNC(=O)C12O       2.14867    1.812550    1.457810   2.3226   64.72 -0.2386  0.0199  0.2585   962.0926  0.124763 -475.041055 -475.032917 -475.031972 -475.073394  31.130 -1586.145714 -1595.259027 -1604.148320 -1476.420118
83148    gdb_83149               OC1C2COC(=N)C12O       2.16079    1.841920    1.460610   2.3834   65.75 -0.2405  0.0044  0.2449   958.0213  0.124098 -475.013283 -475.005066 -475.004122 -475.045846  31.075 -1568.718534 -1577.782274 -1586.672194 -1459.133500
83149    gdb_83150               OC1C2COC(=O)C12O       2.17231    1.850550    1.467940   2.5582   60.91 -0.2510 -0.0016  0.2494   940.1333  0.112276 -494.915657 -494.907763 -494.906819 -494.947850  29.815 -1519.728279 -1528.106152 -1536.403076 -1416.648631
83150    gdb_83151               OC1C2NCC(=O)C12O       2.21512    1.805890    1.398050   3.3767   64.87 -0.2276 -0.0288  0.1988   968.0839  0.123920 -475.005802 -474.997627 -474.996683 -475.038376  31.173 -1564.024139 -1573.114235 -1582.004155 -1454.446008
83151    gdb_83152               OC1C2OCC(=O)C12O       2.20069    1.831500    1.432630   2.1893   61.51 -0.2455 -0.0364  0.2091   945.9578  0.110472 -494.881810 -494.873445 -494.872501 -494.914916  30.677 -1498.488982 -1506.571298 -1514.868222 -1395.982249
83152    gdb_83153               CC1C2CC(=O)CCN12       2.49270    1.491780    1.324920   1.5795   78.17 -0.2234 -0.0161  0.2073  1075.7581  0.172009 -403.149897 -403.141602 -403.140658 -403.182902  32.118 -1927.111514 -1939.681775 -1950.943679 -1791.573963
83153    gdb_83154               CC1C2CC(=O)CNC12       3.18924    1.256900    1.093220   3.0495   79.18 -0.2207 -0.0078  0.2128  1173.9411  0.172214 -403.155990 -403.147647 -403.146703 -403.188977  32.509 -1930.934927 -1943.475067 -1954.736971 -1795.386080
83154    gdb_83155               CC1C2CC(=O)COC12       3.20408    1.287100    1.125680   2.4529   75.24 -0.2282 -0.0162  0.2120  1139.3413  0.159437 -423.033282 -423.025042 -423.024098 -423.066306  31.574 -1866.205491 -1877.921711 -1888.590619 -1737.417426
83155    gdb_83156               CC1C2CCC(=N)OC12       2.74705    1.431440    1.210990   3.1950   80.07 -0.2470  0.0316  0.2787  1117.7995  0.172808 -403.157884 -403.149669 -403.148724 -403.190822  31.955 -1932.123429 -1944.743890 -1956.005166 -1796.543834
83156    gdb_83157               CC1C2CCC(=O)CC12       2.38086    1.484430    1.302770   2.9319   81.29 -0.2332 -0.0092  0.2240  1107.2371  0.184125 -387.115939 -387.107507 -387.106563 -387.148971  32.872 -2054.406735 -2067.780207 -2079.635107 -1912.508753
83157    gdb_83158               CC1C2CCC(=O)CN12       2.52777    1.475260    1.270590   2.4813   78.11 -0.2145 -0.0156  0.1989  1093.4923  0.171762 -403.148884 -403.140461 -403.139517 -403.182451  32.285 -1926.475848 -1938.965787 -1950.227691 -1791.290956
83158    gdb_83159               CC1C2CCC(=O)NC12       2.76679    1.370340    1.178150   3.7708   79.09 -0.2324  0.0348  0.2671  1134.9628  0.173423 -403.188681 -403.180433 -403.179489 -403.221547  32.156 -1951.448824 -1964.048577 -1975.310481 -1815.824048
83159    gdb_83160               CC1C2CCC(=O)OC12       2.77661    1.422980    1.207990   4.2758   75.00 -0.2538  0.0149  0.2686  1100.8393  0.160501 -423.059260 -423.051163 -423.050219 -423.092072  31.101 -1882.506920 -1894.312874 -1904.981782 -1753.585823
83160    gdb_83161               CC1C2CNC(=O)CC12       3.02943    1.267760    1.108810   4.0015   78.47 -0.2282  0.0386  0.2669  1171.4735  0.173336 -403.182792 -403.174362 -403.173418 -403.216966  32.270 -1947.753423 -1960.238970 -1971.500874 -1812.949430
83161    gdb_83162               CC1C2CNC(=O)CN12       2.56885    1.490930    1.348730   3.6769   75.33 -0.2157  0.0308  0.2465  1052.5269  0.161128 -419.218183 -419.209759 -419.208815 -419.251423  31.660 -1821.357423 -1832.957554 -1843.626462 -1692.344710
83162    gdb_83163               CC1C2CNC(=O)NC12       2.64425    1.461910    1.322270   4.0102   75.43 -0.2269  0.0604  0.2873  1062.8203  0.162196 -419.245783 -419.237384 -419.236440 -419.278875  31.896 -1838.676671 -1850.292490 -1860.961398 -1709.571087
83163    gdb_83164               CC1C2CNC(=O)OC12       2.73748    1.482820    1.314440   5.0891   71.61 -0.2494  0.0572  0.3066  1043.4550  0.149449 -439.117833 -439.109541 -439.108597 -439.151595  30.593 -1770.657833 -1781.452243 -1791.528155 -1648.710244
83164    gdb_83165               CC1C2COC(=N)CC12       2.45467    1.503580    1.410340   3.2473   79.93 -0.2485  0.0308  0.2793  1062.4263  0.172749 -403.155433 -403.147000 -403.146056 -403.188585  32.117 -1930.585404 -1943.069068 -1954.330972 -1795.140097
83165    gdb_83166               CC1C2COC(=N)CN12       2.50655    1.566540    1.443530   2.8587   76.63 -0.2285  0.0241  0.2526  1023.5606  0.160745 -419.188893 -419.180623 -419.179678 -419.221775  31.394 -1802.977684 -1814.674452 -1825.342732 -1673.740323
83166    gdb_83167               CC1C2COC(=N)OC12       3.17842    1.385570    1.199940   4.3903   73.23 -0.2485  0.0490  0.2975  1085.2899  0.149023 -439.083226 -439.075322 -439.074378 -439.115844  30.251 -1748.941629 -1759.979512 -1770.055424 -1626.276170
83167    gdb_83168               CC1C2COC(=O)CC12       2.49552    1.490390    1.395430   4.3469   74.88 -0.2587  0.0159  0.2746  1048.1234  0.160429 -423.057583 -423.049268 -423.048323 -423.090731  31.255 -1881.454587 -1893.123744 -1903.792025 -1752.744334
83168    gdb_83169               CC1C2COC(=O)CN12       2.55129    1.551060    1.426220   3.4928   71.51 -0.2292  0.0083  0.2375  1009.8950  0.148527 -439.090659 -439.082535 -439.081591 -439.123461  30.491 -1753.605903 -1764.505735 -1774.581647 -1631.055906
83169    gdb_83170               CC1C2COC(=O)NC12       2.67789    1.486900    1.371780   4.9774   71.84 -0.2393  0.0502  0.2895  1030.0285  0.149578 -439.118870 -439.110746 -439.109802 -439.151714  30.613 -1771.308560 -1782.208391 -1792.284303 -1648.784918
83170    gdb_83171               CC1C2COC(=O)OC12       3.12866    1.395060    1.213480   5.3861   68.03 -0.2712  0.0366  0.3078  1061.2956  0.136956 -458.990160 -458.982391 -458.981447 -459.022746  29.233 -1702.812815 -1713.046859 -1722.529775 -1586.864839
83171    gdb_83172               CC1C2NC(=O)COC12       2.94142    1.401530    1.228800   3.5502   72.41 -0.2309  0.0234  0.2543  1075.1296  0.148957 -439.102501 -439.094398 -439.093454 -439.135291  30.811 -1761.036865 -1771.949874 -1782.025786 -1638.479337
83172    gdb_83173               CC1C2NCC(=N)OC12       2.90281    1.430820    1.225130   3.3437   77.20 -0.2252  0.0300  0.2552  1091.9785  0.161105 -419.194222 -419.186050 -419.185106 -419.227046  31.528 -1806.321680 -1818.079943 -1828.748851 -1677.047923
83173    gdb_83174               CC1C2NCC(=O)NC12       2.90956    1.375490    1.195550   3.8667   76.23 -0.2165  0.0336  0.2500  1106.9179  0.161601 -419.225038 -419.216775 -419.215831 -419.257942  31.825 -1825.658997 -1837.360157 -1848.029065 -1696.435441
83174    gdb_83175               CC1C2NCC(=O)OC12       2.93268    1.422570    1.222180   4.5691   72.18 -0.2313  0.0129  0.2442  1074.8371  0.148765 -439.095475 -439.087404 -439.086460 -439.128257  30.691 -1756.627987 -1767.561076 -1777.636988 -1634.065439
83175    gdb_83176               CC1C2OCC(=N)OC12       2.93005    1.458280    1.259680   2.8486   73.48 -0.2476  0.0197  0.2673  1060.6132  0.148417 -439.071948 -439.063909 -439.062965 -439.104767  30.513 -1741.864583 -1752.817752 -1762.893664 -1619.325253
83176    gdb_83177               CC1C2OCC(=O)OC12       2.96914    1.446990    1.253850   3.5878   68.42 -0.2506  0.0022  0.2528  1044.5520  0.136109 -458.972568 -458.964636 -458.963692 -459.005327  29.656 -1691.773677 -1701.905437 -1711.388353 -1575.934260
83177    gdb_83178               CN1C2CCC(=O)CC12       2.47245    1.515120    1.319340   2.1169   78.14 -0.2241 -0.0160  0.2081  1071.5215  0.172175 -403.148564 -403.140289 -403.139345 -403.181376  32.027 -1926.275045 -1938.857855 -1950.119759 -1790.616384
83178    gdb_83179               CN1C2CNC(=O)CC12       2.65897    1.459100    1.310270   2.9391   75.53 -0.2251  0.0313  0.2564  1060.3188  0.161113 -419.218047 -419.209576 -419.208632 -419.251549  31.548 -1821.272081 -1832.842720 -1843.511628 -1692.423776
83179    gdb_83180               CN1C2COC(=N)CC12       2.58948    1.515080    1.400670   2.3980   76.85 -0.2293  0.0248  0.2541  1036.0811  0.160489 -419.187327 -419.178889 -419.177944 -419.220769  31.401 -1801.995005 -1813.586351 -1824.254632 -1673.109049
83180    gdb_83181               CN1C2COC(=O)CC12       2.64958    1.497100    1.374010   3.2364   71.80 -0.2350  0.0097  0.2447  1024.1939  0.148269 -439.089387 -439.081109 -439.080165 -439.122668  30.497 -1752.807712 -1763.610907 -1773.686819 -1630.558291
83181    gdb_83182               OC1C2CC(=O)CNC12       3.18523    1.319770    1.147030   3.1261   71.45 -0.2281 -0.0138  0.2143  1092.5382  0.149467 -439.082581 -439.074970 -439.074026 -439.114811  30.290 -1748.536886 -1759.758629 -1769.834541 -1625.627953
83182    gdb_83183               OC1C2CC(=O)COC12       3.22555    1.344520    1.173520   2.1175   67.68 -0.2333 -0.0206  0.2126  1063.7061  0.136386 -458.957651 -458.950022 -458.949078 -458.989928  29.790 -1682.413125 -1692.735020 -1702.217936 -1566.271249
83183    gdb_83184               OC1C2CCC(=N)OC12       2.80579    1.496190    1.256600   2.6031   72.56 -0.2518  0.0227  0.2744  1047.2451  0.149392 -439.081217 -439.073464 -439.072520 -439.113562  30.460 -1747.680963 -1758.813601 -1768.889513 -1624.844194
83184    gdb_83185               OC1C2CCC(=O)CC12       2.44361    1.566880    1.378550   3.2376   74.24 -0.2317 -0.0039  0.2278  1032.9036  0.160515 -423.041242 -423.033121 -423.032176 -423.074081  31.521 -1871.200463 -1882.991357 -1893.659637 -1742.296309
83185    gdb_83186               OC1C2CCC(=O)NC12       2.86498    1.409990    1.203790   2.9830   71.62 -0.2393  0.0219  0.2612  1071.2256  0.150065 -439.111776 -439.104057 -439.103113 -439.143999  30.527 -1766.857011 -1778.010983 -1788.086896 -1643.943686
83186    gdb_83187               OC1C2CCC(=O)OC12       2.81005    1.500920    1.267220   3.5713   67.52 -0.2621  0.0067  0.2689  1025.2944  0.137048 -458.982811 -458.975123 -458.974179 -459.015172  29.654 -1698.201251 -1708.486124 -1717.969040 -1582.112086
83187    gdb_83188               OC1C2CNC(=O)CC12       3.15562    1.299710    1.130740   5.0998   71.36 -0.2274  0.0421  0.2695  1107.8114  0.149891 -439.108045 -439.100077 -439.099132 -439.140727  30.914 -1764.515775 -1775.513498 -1785.588782 -1641.890476
83188    gdb_83189               OC1C2CNC(=O)NC12       2.72976    1.520720    1.411660   3.8402   68.15 -0.2244  0.0463  0.2707   986.1664  0.139401 -455.168717 -455.161207 -455.160263 -455.200581  29.675 -1653.983830 -1664.379771 -1673.862687 -1537.222602
83189    gdb_83190               OC1C2CNC(=O)OC12       2.99283    1.490760    1.280650   3.9189   64.11 -0.2562  0.0477  0.3039  1000.1698  0.126142 -475.041746 -475.034106 -475.033161 -475.074286  28.971 -1586.579323 -1596.005136 -1604.894428 -1476.979856
83190    gdb_83191               OC1C2COC(=N)CC12       2.58151    1.536840    1.472980   3.6114   72.36 -0.2424  0.0196  0.2620   997.4797  0.149464 -439.078837 -439.071018 -439.070073 -439.111161  30.544 -1746.187492 -1757.278714 -1767.353998 -1623.337545
83191    gdb_83192               OC1C2COC(=N)OC12       3.20728    1.453630    1.252590   3.2730   65.65 -0.2569  0.0427  0.2996  1011.1697  0.125534 -475.006701 -474.999243 -474.998299 -475.038847  28.775 -1564.588270 -1574.128289 -1583.018209 -1454.741565
83192    gdb_83193               OC1C2COC(=O)CC12       3.35197    1.289770    1.133200   5.0126   67.54 -0.2479  0.0217  0.2696  1086.1244  0.137510 -458.982587 -458.974990 -458.974046 -459.014712  29.561 -1698.060689 -1708.402665 -1717.885581 -1581.823432
83193    gdb_83194               OC1C2COC(=O)NC12       2.75494    1.558280    1.464920   4.7325   64.44 -0.2356  0.0384  0.2740   953.9008  0.126327 -475.040849 -475.033391 -475.032446 -475.072800  28.916 -1586.016447 -1595.556467 -1604.445759 -1476.047378
83194    gdb_83195               OC1C2COC(=O)OC12       3.17430    1.462150    1.266680   4.3220   60.62 -0.2763  0.0302  0.3065   988.2351  0.113376 -494.913273 -494.905884 -494.904940 -494.945445  27.851 -1518.232298 -1526.927062 -1535.223986 -1415.139472
83195    gdb_83196               OC1C2NC(=O)COC12       2.99203    1.454710    1.284040   3.3773   64.91 -0.2330  0.0152  0.2482  1005.4333  0.125697 -475.023584 -475.016021 -475.015077 -475.055800  29.178 -1575.182504 -1584.656635 -1593.546555 -1465.379725
83196    gdb_83197               OC1C2NCC(=N)OC12       2.97305    1.471530    1.279530   3.8834   69.74 -0.2288  0.0220  0.2508  1023.4313  0.138114 -455.116447 -455.108931 -455.107987 -455.148693  29.490 -1621.183934 -1631.576111 -1641.059027 -1504.662416
83197    gdb_83198               OC1C2NCC(=O)NC12       2.96631    1.429220    1.255460   4.1449   68.65 -0.2223  0.0257  0.2480  1032.4919  0.138760 -455.149279 -455.141744 -455.140799 -455.181410  29.696 -1641.786310 -1652.166564 -1661.648852 -1525.192627
83198    gdb_83199               OC1C2NCC(=O)OC12       3.03141    1.453490    1.265990   5.2401   64.74 -0.2362  0.0049  0.2411  1010.0478  0.125738 -475.017017 -475.009612 -475.008668 -475.049139  28.680 -1571.061653 -1580.634930 -1589.524850 -1461.199887
83199    gdb_83200               OC1C2OCC(=N)OC12       2.99040    1.501120    1.312100   2.9635   66.11 -0.2419  0.0116  0.2535   995.4020  0.125103 -474.991051 -474.983526 -474.982582 -475.023391  28.907 -1554.767754 -1564.265730 -1573.155650 -1445.042785
83200    gdb_83201               OC1C2OCC(=O)OC12       3.05832    1.479980    1.294930   4.0208   61.07 -0.2491 -0.0051  0.2440   983.0792  0.112718 -494.890984 -494.883552 -494.882608 -494.923228  28.107 -1504.245750 -1512.913531 -1521.210455 -1401.198104
83201    gdb_83202               CC1C2C(CCN12)C#N       3.22513    1.194170    1.115850   4.4864   78.98 -0.2395  0.0294  0.2689  1168.3146  0.161000 -382.068183 -382.059783 -382.058839 -382.101551  31.439 -1863.906925 -1875.522745 -1886.191653 -1735.230557
83202    gdb_83203               CC1C2CCC(C#C)C12       2.44596    1.447340    1.191270   0.8132   87.19 -0.2510  0.0599  0.3109  1152.1928  0.183083 -349.923549 -349.914634 -349.913690 -349.957101  34.448 -2070.356131 -2083.427144 -2095.282044 -1929.040477
83203    gdb_83204               CC1C2CCC(C#C)N12       2.53334    1.513180    1.249110   1.6963   83.78 -0.2238  0.0464  0.2702  1099.6460  0.171312 -365.959615 -365.950953 -365.950009 -365.992701  33.566 -1944.383700 -1956.724292 -1967.986196 -1809.153000
83204    gdb_83205               CC1C2CCC(C#N)C12       2.44735    1.470110    1.206810   4.1903   81.90 -0.2795  0.0414  0.3208  1119.8635  0.172960 -366.033161 -366.024629 -366.023685 -366.066519  32.286 -1990.534477 -2002.956645 -2014.218549 -1855.474460
83205    gdb_83206               CC1C2CCC(C#N)N12       2.53436    1.541740    1.267560   4.3607   78.48 -0.2423  0.0272  0.2695  1067.0142  0.161099 -382.067792 -382.059501 -382.058557 -382.100675  31.468 -1863.661569 -1875.345787 -1886.014695 -1734.680860
83206    gdb_83207               CC1C2CNC(C#N)C12       2.54944    1.491480    1.234710   4.5672   79.00 -0.2417  0.0304  0.2722  1086.1763  0.161382 -382.071724 -382.063431 -382.062487 -382.104539  31.683 -1866.128935 -1877.811897 -1888.480805 -1737.105554
83207    gdb_83208               CC1C2COC(C#C)C12       2.59299    1.509660    1.256490   1.7250   80.52 -0.2519  0.0368  0.2887  1081.6210  0.159055 -385.844289 -385.835839 -385.834895 -385.877083  32.688 -1884.286535 -1895.871606 -1906.540514 -1755.610167
83208    gdb_83209               CC1C2COC(C#N)C12       2.59043    1.537700    1.273670   4.7551   75.24 -0.2741  0.0165  0.2906  1049.6326  0.148788 -401.951160 -401.943055 -401.942111 -401.983808  30.641 -1802.744878 -1813.657260 -1823.733172 -1680.354268
83209    gdb_83210               CC1C2OCC(C#C)C12       2.52281    1.492860    1.226700   1.0294   79.77 -0.2320  0.0505  0.2825  1093.9000  0.158732 -385.839229 -385.830384 -385.829440 -385.873295  32.954 -1881.111340 -1892.448545 -1903.117453 -1753.233163
83210    gdb_83211               CC1C2OCC(C#N)C12       2.52703    1.521790    1.247900   3.1555   74.64 -0.2486  0.0308  0.2794  1059.5164  0.148596 -401.947323 -401.938896 -401.937952 -401.980941  30.808 -1800.337126 -1811.047450 -1821.123362 -1678.555200
83211    gdb_83212               CN1C2CCC(C#N)C12       2.58005    1.494150    1.233220   4.0913   78.85 -0.2343  0.0353  0.2696  1081.1358  0.160936 -382.065633 -382.057225 -382.056281 -382.098855  31.429 -1862.306777 -1873.917577 -1884.586485 -1733.538793
83212    gdb_83213               CN1C2CNC(C#N)C12       2.68159    1.510760    1.255790   4.4918   75.88 -0.2339  0.0256  0.2596  1051.4868  0.149287 -398.103242 -398.095036 -398.094092 -398.135992  30.908 -1737.302592 -1748.150968 -1758.226880 -1614.615798
83213    gdb_83214               CN1C2COC(C#C)C12       2.72813    1.529200    1.279130   0.8112   77.42 -0.2243  0.0317  0.2560  1046.7220  0.147068 -401.876082 -401.867752 -401.866808 -401.908779  31.812 -1755.632758 -1766.403950 -1776.479862 -1633.272895
83214    gdb_83215               CN1C2COC(C#N)C12       2.72409    1.555170    1.294650   4.2134   72.21 -0.2417  0.0107  0.2524  1016.3087  0.136737 -417.982010 -417.974020 -417.973076 -418.014557  29.797 -1673.499360 -1683.594724 -1693.077640 -1557.422745
83215    gdb_83216               OC1C2CCC(C#C)C12       2.65388    1.506910    1.272040   1.2238   80.03 -0.2512  0.0507  0.3020  1065.6285  0.160021 -385.851873 -385.843579 -385.842635 -385.884458  32.751 -1889.045563 -1900.728526 -1911.397434 -1760.238046
83216    gdb_83217               OC1C2CCC(C#N)C12       2.65222    1.523270    1.285090   3.6466   74.71 -0.2665  0.0358  0.3023  1038.0864  0.149788 -401.961138 -401.953185 -401.952241 -401.993642  30.655 -1809.006163 -1820.013926 -1830.089838 -1686.525191
83217    gdb_83218               OC1C2CNC(C#N)C12       2.75070    1.482040    1.270750   5.4001   71.80 -0.2447  0.0185  0.2632  1030.1395  0.138505 -417.997573 -417.989996 -417.989052 -418.029679  29.508 -1683.265282 -1693.619808 -1703.102724 -1566.911936
83218    gdb_83219               OC1C2COC(C#C)C12       2.77239    1.512840    1.293110   2.1902   73.31 -0.2396  0.0252  0.2648  1025.7718  0.135855 -421.768844 -421.760931 -421.759987 -421.801136  30.967 -1700.610886 -1710.755196 -1720.238112 -1584.734446
83219    gdb_83220               OC1C2COC(C#N)C12       2.77128    1.530420    1.303670   5.2230   68.10 -0.2569  0.0039  0.2608   998.5074  0.125483 -437.873826 -437.866248 -437.865304 -437.905958  28.981 -1617.883864 -1627.349210 -1636.239130 -1508.284397
83220    gdb_83221               OC1C2OCC(C#C)C12       2.55066    1.628630    1.312480   2.0846   72.58 -0.2349  0.0446  0.2795  1010.6740  0.135584 -421.761404 -421.753321 -421.752377 -421.794215  31.112 -1695.942219 -1705.979853 -1715.462769 -1580.391457
83221    gdb_83222               OC1C2OCC(C#N)C12       2.58532    1.647450    1.332450   4.9480   67.57 -0.2548  0.0261  0.2809   979.6185  0.125313 -437.869510 -437.861792 -437.860848 -437.902104  29.021 -1615.175536 -1624.553030 -1633.442950 -1505.865978
83222    gdb_83223              CC1(C)CCC2C(O)C12       2.35604    1.548250    1.323670   1.2165   84.31 -0.2428  0.0622  0.3051  1121.5927  0.206259 -388.294387 -388.285290 -388.284345 -388.327221  36.592 -2166.041841 -2180.775125 -2193.815390 -2010.648650
83223    gdb_83224              CC1(C)COC2C(O)C12       2.46648    1.575100    1.366510   0.9412   76.80 -0.2324  0.0711  0.3036  1068.0548  0.181982 -424.210677 -424.201632 -424.200688 -424.243878  35.119 -1977.179830 -1990.168011 -2002.022911 -1835.131873
83224    gdb_83225              CC1(C)OCC2C(O)C12       2.48151    1.638950    1.398350   2.1896   77.06 -0.2357  0.0688  0.3045  1048.2682  0.182517 -424.223755 -424.215160 -424.214216 -424.256115  34.649 -1985.386393 -1998.656953 -2010.511853 -1842.810700
83225    gdb_83226              CC1(O)CCC2C(O)C12       2.37676    1.589860    1.349020   1.3577   77.41 -0.2477  0.0669  0.3145  1069.7843  0.182401 -424.223942 -424.214986 -424.214042 -424.256742  35.601 -1985.503737 -1998.547767 -2010.402667 -1843.204149
83226    gdb_83227              CC1(O)COC2C(O)C12       2.51745    1.586930    1.385130   0.8698   69.85 -0.2353  0.0691  0.3043  1020.9823  0.158184 -460.137717 -460.128933 -460.127989 -460.170666  34.004 -1795.063541 -1806.437769 -1817.106677 -1665.972389
83227    gdb_83228              CC1C2CCC(C)(C)C12       2.29601    1.491750    1.275220   0.1092   91.56 -0.2568  0.0755  0.3323  1190.4871  0.229677 -352.367434 -352.357933 -352.356989 -352.400730  38.011 -2348.212724 -2364.470227 -2378.697111 -2179.994504
83228    gdb_83229              CC1C2CCC(C)(O)C12       2.32403    1.537910    1.306460   1.3397   84.60 -0.2509  0.0724  0.3233  1136.8183  0.205831 -388.296070 -388.286648 -388.285704 -388.329720  36.924 -2167.097939 -2181.627282 -2194.668174 -2012.216795
83229    gdb_83230              CC1C2COC(C)(C)C12       2.43188    1.564760    1.345230   1.3780   84.79 -0.2407  0.0774  0.3181  1118.2656  0.205571 -388.297400 -388.288217 -388.287273 -388.330307  36.514 -2167.932526 -2182.611844 -2195.652736 -2012.585143
83230    gdb_83231                CC1C2N1CCC2(C)C       2.39292    1.502910    1.300960   1.5031   87.94 -0.2153  0.0748  0.2901  1157.8515  0.217834 -368.404482 -368.395093 -368.394149 -368.437719  37.209 -2222.856506 -2238.295110 -2251.928998 -2060.978637
83231    gdb_83232                CC1C2N1CCC2(C)O       2.41899    1.552900    1.335730   2.0312   81.02 -0.2178  0.0676  0.2854  1103.2672  0.193949 -404.332190 -404.322887 -404.321943 -404.365790  36.117 -2041.159393 -2054.874229 -2067.322125 -1892.624247
83232    gdb_83233              CC1C2OCC(C)(C)C12       2.39965    1.508470    1.302230   1.4168   84.44 -0.2239  0.0776  0.3016  1142.1854  0.205440 -388.284373 -388.274981 -388.274037 -388.317850  36.529 -2159.757966 -2174.306135 -2187.347027 -2004.768263
83233    gdb_83234              CC1C2OCC(C)(O)C12       2.43017    1.564800    1.341270   1.6747   77.53 -0.2280  0.0656  0.2936  1084.9580  0.181418 -424.212074 -424.202739 -424.201795 -424.246129  35.468 -1978.056460 -1990.862664 -2002.717564 -1836.544395
83234    gdb_83235              CN1C2CCC(C)(C)C12       2.35199    1.535610    1.311540   1.1658   88.38 -0.2135  0.0749  0.2884  1149.7271  0.217603 -368.400924 -368.391516 -368.390572 -368.434136  37.210 -2220.623829 -2236.050510 -2249.684398 -2058.730272
83235    gdb_83236              CN1C2CCC(C)(O)C12       2.38984    1.582550    1.345200   2.4189   81.44 -0.2145  0.0686  0.2831  1095.6727  0.193806 -404.329368 -404.320067 -404.319123 -404.362871  36.104 -2039.388562 -2053.104654 -2065.552550 -1890.792549
83236    gdb_83237              CN1C2COC(C)(C)C12       2.49051    1.605490    1.380730   0.7282   81.56 -0.2174  0.0799  0.2973  1080.7237  0.193556 -404.329311 -404.320223 -404.319279 -404.362156  35.693 -2039.352794 -2053.202545 -2065.650441 -1890.343880
83237    gdb_83238               CC1=CC2C(O)C2CC1       2.71882    1.342960    1.171270   1.8055   84.78 -0.2224  0.0147  0.2371  1172.1720  0.183743 -387.095032 -387.086490 -387.085546 -387.127862  33.811 -2041.287405 -2054.591850 -2066.446750 -1899.262665
83238    gdb_83239               CC1=CC2C(O)C2OC1       2.95014    1.344610    1.210380   2.2549   77.89 -0.2179  0.0137  0.2316  1120.5314  0.159569 -423.010536 -423.002283 -423.001339 -423.043134  32.195 -1851.932171 -1863.640234 -1874.309142 -1722.876788
83239    gdb_83240               CC1=NC2C(O)C2CO1       2.79394    1.495060    1.406730   2.4217   73.09 -0.2302  0.0150  0.2452  1023.7694  0.148218 -439.082595 -439.074449 -439.073504 -439.115060  31.356 -1748.545671 -1759.431697 -1769.506982 -1625.784203
83240    gdb_83241               CC1C2CCC(C)=CC12       2.67166    1.288870    1.126240   0.2911   92.31 -0.2174  0.0287  0.2461  1246.8264  0.207151 -351.170280 -351.161323 -351.160379 -351.203535  35.266 -2224.839435 -2239.661197 -2252.702089 -2069.966448
83241    gdb_83242               CC1C2COC(C)=NC12       2.70119    1.443660    1.322520   1.6925   80.30 -0.2250  0.0285  0.2535  1098.1234  0.171623 -403.160418 -403.151629 -403.150685 -403.193863  32.877 -1933.713537 -1945.973807 -1957.235712 -1798.452089
83242    gdb_83243               CC1C2OCC(C)=CC12       2.84461    1.315450    1.176120   1.2305   85.52 -0.2217  0.0192  0.2410  1184.5680  0.182655 -387.087335 -387.078487 -387.077543 -387.120596  33.921 -2036.457468 -2049.569896 -2061.424796 -1894.703185
83243    gdb_83244               NC1=NC2C(O)C2CO1       2.96906    1.481720    1.294030   2.2337   69.38 -0.2209  0.0438  0.2646  1019.3988  0.138070 -455.143762 -455.135916 -455.134972 -455.175985  30.771 -1638.324343 -1648.509441 -1657.992357 -1521.788391
83244    gdb_83245               NC1=NC2C(O)C2OC1       2.97899    1.438950    1.277630   2.9076   70.76 -0.2132  0.0165  0.2297  1034.3146  0.137492 -455.121364 -455.113557 -455.112613 -455.153447  30.849 -1624.269396 -1634.478967 -1643.961883 -1507.645593
83245    gdb_83246               NC1C2OCC(N)=NC12       2.86653    1.464610    1.285730   3.9250   73.78 -0.2076  0.0192  0.2267  1047.2665  0.150000 -435.242943 -435.234691 -435.233746 -435.275470  32.117 -1688.290374 -1699.109257 -1709.184541 -1565.207621
83246    gdb_83247                CC12C(O)C1CCC2O       1.83875    1.755860    1.547110   2.8861   77.27 -0.2444  0.0602  0.3046  1059.8357  0.183057 -424.226253 -424.217256 -424.216312 -424.259224  35.230 -1986.953910 -1999.972212 -2011.827112 -1844.761626
83247    gdb_83248                CC12C(O)C1OCC2O       1.91109    1.784280    1.627690   2.0896   69.93 -0.2445  0.0726  0.3171  1001.6103  0.159514 -460.142784 -460.134440 -460.133496 -460.175263  32.788 -1798.243129 -1809.893461 -1820.562369 -1668.857048
83248    gdb_83249                CC1C2CCC(C)C12C       1.73496    1.647070    1.443320   0.1103   92.03 -0.2482  0.0783  0.3265  1185.5636  0.229616 -352.370672 -352.360891 -352.359946 -352.404445  38.161 -2350.244598 -2366.326399 -2380.552655 -2182.325700
83249    gdb_83250                CC1C2CCC(C)C12O       1.76489    1.651580    1.454680   1.2478   84.62 -0.2432  0.0737  0.3168  1141.3934  0.205833 -388.295357 -388.285794 -388.284849 -388.328948  37.139 -2166.650525 -2181.091390 -2194.131654 -2011.732358
83250    gdb_83251                CC1C2CCC(O)C12C       1.75093    1.696230    1.499490   1.3271   85.08 -0.2485  0.0715  0.3200  1127.2340  0.205832 -388.295720 -388.285988 -388.285044 -388.330130  37.012 -2166.878311 -2181.213126 -2194.254018 -2012.474074
83251    gdb_83252                CC1C2CCC(O)C12O       1.80178    1.711230    1.516690   1.6076   77.27 -0.2396  0.0672  0.3068  1075.6932  0.182554 -424.220108 -424.210875 -424.209931 -424.253538  35.706 -1983.097867 -1995.968077 -2007.822977 -1841.193610
83252    gdb_83253                CC1C2COC(C)C12C       1.79039    1.743960    1.497350   1.4049   85.31 -0.2419  0.0813  0.3231  1120.3896  0.205658 -388.298058 -388.288685 -388.287741 -388.331267  36.500 -2168.345427 -2182.905518 -2195.946410 -2013.187551
83253    gdb_83254                CC1C2COC(C)C12O       1.81744    1.745790    1.514860   1.3554   77.95 -0.2460  0.0716  0.3176  1076.0630  0.181919 -424.220590 -424.211451 -424.210507 -424.253598  35.459 -1983.400327 -1996.329522 -2008.184422 -1841.231260
83254    gdb_83255                CC1C2OCC(C)C12C       1.77155    1.694640    1.476340   1.5041   84.72 -0.2217  0.0787  0.3003  1134.4069  0.205364 -388.287332 -388.277669 -388.276725 -388.321215  36.708 -2161.614765 -2175.992879 -2189.033771 -2006.879831
83255    gdb_83256                CC1C2OCC(C)C12O       1.80430    1.704970    1.487740   1.2616   77.47 -0.2178  0.0709  0.2886  1088.7441  0.181716 -424.210377 -424.201030 -424.200086 -424.243972  35.525 -1976.991577 -1989.790251 -2001.645151 -1835.190859
83256    gdb_83257                CC1C2OCC(O)C12C       1.79171    1.732870    1.591380   1.9206   78.26 -0.2312  0.0659  0.2972  1069.0284  0.181448 -424.211556 -424.202099 -424.201155 -424.245730  35.478 -1977.731410 -1990.461058 -2002.315958 -1836.294019
83257    gdb_83258                CC1C2OCC(O)C12O       1.78798    1.766610    1.550000   0.7027   70.20 -0.2292  0.0663  0.2955  1032.0515  0.157849 -460.133394 -460.124159 -460.123215 -460.167355  34.447 -1792.350819 -1803.442041 -1814.110949 -1663.894707
83258    gdb_83259                CC1CCC2C(O)C12C       1.80484    1.723190    1.483680   1.3116   84.84 -0.2411  0.0704  0.3115  1118.7643  0.206115 -388.298159 -388.288770 -388.287825 -388.331394  36.844 -2168.408805 -2182.958856 -2195.999121 -2013.267245
83259    gdb_83260                CC1CCC2C(O)C12O       1.82471    1.732630    1.500630   1.1227   77.48 -0.2418  0.0663  0.3081  1074.1644  0.182378 -424.222128 -424.212987 -424.212043 -424.255157  35.767 -1984.365436 -1997.293376 -2009.148276 -1842.209547
83260    gdb_83261                CC1COC2C(O)C12C       1.86820    1.779460    1.503370   1.1112   77.08 -0.2311  0.0753  0.3064  1066.6846  0.181966 -424.213838 -424.204568 -424.203624 -424.247323  35.280 -1979.163386 -1992.010378 -2003.865278 -1837.293641
83261    gdb_83262                CC1COC2C(O)C12O       1.87330    1.793740    1.526030   0.9306   69.87 -0.2301  0.0654  0.2955  1022.5736  0.158118 -460.135940 -460.126873 -460.125929 -460.169323  34.269 -1793.948457 -1805.145100 -1815.814008 -1665.129644
83262    gdb_83263                CC1N2CCC(O)C12C       1.79501    1.743450    1.537460   2.0247   81.45 -0.2164  0.0650  0.2814  1091.1969  0.194057 -404.333585 -404.324082 -404.323137 -404.367404  36.233 -2042.034768 -2055.624103 -2068.071371 -1893.637047
83263    gdb_83264                CC1OCC2C(O)C12C       1.86652    1.809800    1.529980   2.1550   77.63 -0.2324  0.0772  0.3095  1057.5136  0.182684 -424.224521 -424.215729 -424.214784 -424.257190  34.630 -1985.867065 -1999.014006 -2010.868278 -1843.485273
83264    gdb_83265                CC1OCC2C(O)C12O       1.87592    1.827540    1.550230   1.0090   70.23 -0.2316  0.0677  0.2993  1012.8561  0.158934 -460.146001 -460.137442 -460.136497 -460.178468  33.612 -1800.261825 -1811.777243 -1822.445523 -1670.868214
83265    gdb_83266                CC1OCC2N(C)C12C       1.84972    1.812850    1.510860   0.7155   82.15 -0.2160  0.0834  0.2994  1084.2966  0.193569 -404.332032 -404.322742 -404.321798 -404.365185  35.775 -2041.060246 -2054.783241 -2067.231137 -1892.244604
83266    gdb_83267                CN1C2CCC(O)C12C       1.85638    1.763810    1.505010   2.4365   81.82 -0.2123  0.0651  0.2774  1084.6614  0.194038 -404.330734 -404.321324 -404.320380 -404.364246  36.152 -2040.245740 -2053.893433 -2066.341329 -1891.655373
83267    gdb_83268                OC1C2CCC(O)C12O       1.84366    1.779070    1.572470   2.4981   69.86 -0.2426  0.0564  0.2990  1013.6445  0.159503 -460.149613 -460.140974 -460.140029 -460.182274  33.968 -1802.528388 -1813.993605 -1824.661885 -1673.256514
83268    gdb_83269                OC1C2OCC(O)C12O       1.89524    1.820130    1.633930   3.2179   63.03 -0.2237  0.0457  0.2694   960.4436  0.135181 -496.058663 -496.050294 -496.049350 -496.091067  32.442 -1609.123211 -1618.980123 -1628.463039 -1492.805005
83269    gdb_83270                CC1C2CC(C)COC12       3.01314    1.204870    1.085580   1.2965   85.56 -0.2378  0.0818  0.3196  1264.8551  0.207017 -388.285858 -388.276839 -388.275895 -388.319419  35.060 -2160.689817 -2175.472047 -2188.512939 -2005.752825
83270    gdb_83271                CC1C2CC(O)CCN12       2.72148    1.262920    1.154110   1.1330   81.78 -0.2122  0.0763  0.2885  1195.5364  0.195679 -404.329178 -404.320364 -404.319419 -404.362276  34.660 -2039.269336 -2053.291024 -2065.738293 -1890.419181
83271    gdb_83272                CC1C2CC(O)COC12       2.77532    1.273950    1.156200   0.7802   77.74 -0.2263  0.0694  0.2957  1176.1196  0.183203 -424.207542 -424.198613 -424.197668 -424.241201  34.110 -1975.212589 -1988.273562 -2000.127834 -1833.452031
83272    gdb_83273                CC1C2CCC(C)CC12       2.56824    1.234660    1.118990   0.1322   91.96 -0.2533  0.0752  0.3285  1290.9908  0.231112 -352.369028 -352.359778 -352.358834 -352.402519  36.669 -2349.212973 -2365.627981 -2379.854865 -2181.117118
83273    gdb_83274                CC1C2CCC(C)OC12       2.60087    1.342560    1.189260   1.2444   85.43 -0.2356  0.0784  0.3139  1206.7275  0.206774 -388.292469 -388.283424 -388.282480 -388.325883  35.253 -2164.838279 -2179.604193 -2192.645085 -2009.809043
83274    gdb_83275                CC1C2CCC(O)CC12       2.59461    1.250100    1.129440   1.4529   84.66 -0.2522  0.0711  0.3233  1232.0573  0.207664 -388.293968 -388.284976 -388.284032 -388.327264  35.449 -2165.778915 -2180.578087 -2193.618979 -2010.675633
83275    gdb_83276                CC1C2CCC(O)CN12       2.66251    1.294880    1.158130   2.3222   81.43 -0.2099  0.0711  0.2810  1189.7746  0.195467 -404.327557 -404.318607 -404.317663 -404.360862  34.794 -2038.252143 -2052.188491 -2064.636387 -1889.531883
83276    gdb_83277                CC1C2COC(C)CC12       2.63871    1.320280    1.229710   1.1748   85.22 -0.2410  0.0778  0.3188  1193.4369  0.207219 -388.294397 -388.285537 -388.284593 -388.327420  35.019 -2166.048116 -2180.930120 -2193.971012 -2010.773524
83277    gdb_83278                CC1C2COC(C)CN12       2.67851    1.369750    1.265610   0.4188   82.03 -0.2130  0.0866  0.2996  1151.6541  0.195186 -404.328265 -404.319524 -404.318580 -404.361203  34.249 -2038.696420 -2052.763917 -2065.211813 -1889.745864
83278    gdb_83279                CC1C2COC(C)OC12       2.70403    1.413390    1.286940   1.5369   78.40 -0.2445  0.0814  0.3259  1122.9463  0.182909 -424.222232 -424.213544 -424.212600 -424.255221  33.563 -1984.430697 -1997.642899 -2009.497799 -1842.249707
83279    gdb_83280                CC1C2OCC(C)OC12       2.76489    1.366610    1.221550   0.8515   78.54 -0.2230  0.0801  0.3031  1151.2511  0.182308 -424.205648 -424.196643 -424.195699 -424.239514  33.892 -1974.024087 -1987.037369 -1998.892269 -1832.393423
83280    gdb_83281                CC1CC2C(CO1)N2C       2.79871    1.314940    1.163050   0.9623   82.07 -0.2193  0.0777  0.2970  1189.4211  0.195200 -404.321875 -404.313071 -404.312127 -404.354918  34.251 -2034.686637 -2048.714601 -2061.162497 -1885.801969
83281    gdb_83282                CC1CC2C(O)C2CO1       2.67309    1.400480    1.306160   2.4234   77.56 -0.2283  0.0714  0.2997  1109.4178  0.184225 -424.220594 -424.212339 -424.211394 -424.253043  33.092 -1983.402837 -1996.886750 -2008.741023 -1840.882993
83282    gdb_83283                CC1CCC2C(O)C2C1       2.61101    1.299190    1.175590   1.3419   84.60 -0.2436  0.0659  0.3094  1210.1033  0.207705 -388.295325 -388.286480 -388.285535 -388.328314  35.254 -2166.630445 -2181.521861 -2194.562125 -2011.334517
83283    gdb_83284                CC1CCC2C(O)C2O1       2.63819    1.424280    1.250080   2.0057   77.82 -0.2310  0.0746  0.3056  1125.0632  0.183634 -424.218219 -424.209778 -424.208834 -424.250886  33.510 -1981.912503 -1995.279700 -2007.134600 -1839.529456
83284    gdb_83285                CC1COC2C(O)C2C1       3.05274    1.250780    1.126100   2.3338   77.79 -0.2321  0.0736  0.3057  1188.9557  0.183740 -424.210958 -424.202466 -424.201522 -424.243995  33.390 -1977.356160 -1990.691354 -2002.546254 -1835.205291
83285    gdb_83286                CC1COC2C(O)C2O1       2.72448    1.468110    1.292150   2.2068   70.88 -0.2171  0.0632  0.2803  1068.8099  0.159306 -460.127276 -460.118985 -460.118041 -460.159878  32.185 -1788.511719 -1800.195309 -1810.864217 -1659.202822
83286    gdb_83287                CC1OCC2C(O)C2O1       2.79923    1.462160    1.314490   2.4594   70.90 -0.2329  0.0748  0.3077  1061.0338  0.159204 -460.145691 -460.137295 -460.136350 -460.178447  32.266 -1800.067297 -1811.684999 -1822.353279 -1670.855037
83287    gdb_83288                CN1C2CCC(O)CC12       2.69377    1.282480    1.146890   1.9769   81.50 -0.2151  0.0712  0.2863  1191.0021  0.195686 -404.327328 -404.318468 -404.317523 -404.360525  34.591 -2038.108444 -2052.101267 -2064.548536 -1889.320412
83288    gdb_83289                OC1C2CC(O)COC12       2.73672    1.354240    1.229880   1.4582   70.50 -0.2243  0.0620  0.2863  1094.4889  0.160136 -460.130992 -460.122698 -460.121754 -460.163536  32.516 -1790.843543 -1802.525250 -1813.194158 -1661.498250
83289    gdb_83290                OC1C2CCC(O)CC12       2.64876    1.311900    1.186420   0.8879   77.48 -0.2469  0.0682  0.3151  1152.5804  0.184239 -424.220724 -424.212162 -424.211218 -424.253459  34.008 -1983.484413 -1996.775681 -2008.630581 -1841.144036
83290    gdb_83291               CC1C2CC(CO2)C1=O       2.33782    1.882680    1.469210   2.3140   73.96 -0.2378 -0.0163  0.2215   978.2607  0.161049 -423.060099 -423.052486 -423.051542 -423.092034  30.028 -1883.033400 -1895.143068 -1905.811976 -1753.561978
83291    gdb_83292               CC1C2CCC(C2)C1=O       2.27879    1.810970    1.428250   2.9074   80.80 -0.2282 -0.0065  0.2216  1031.3622  0.185354 -387.140129 -387.132325 -387.131381 -387.172188  31.457 -2069.586178 -2083.353725 -2095.208625 -1927.077629
83292    gdb_83293               CC1C2CCC(O2)C1=O       2.34598    1.834330    1.445410   2.4948   73.42 -0.2302 -0.0169  0.2133   991.6718  0.161141 -423.062278 -423.054631 -423.053687 -423.094331  30.123 -1884.400742 -1896.489075 -1907.157983 -1755.003366
83293    gdb_83294               CC1C2COC(C2)C1=O       2.35013    1.854630    1.457890   3.5865   74.25 -0.2260 -0.0174  0.2086   984.7782  0.161097 -423.054921 -423.047317 -423.046373 -423.086858  30.044 -1879.784158 -1891.899474 -1902.568382 -1750.313991
83294    gdb_83295               CC1C2COC(O2)C1=O       2.41973    1.887440    1.476490   3.1865   66.80 -0.2347 -0.0237  0.2110   944.5014  0.137161 -458.982352 -458.974958 -458.974014 -459.014221  28.507 -1697.913225 -1708.382585 -1717.865501 -1581.515325
83295    gdb_83296               CC1C2OCC(O2)C1=O       2.40939    1.912240    1.490020   1.0755   66.47 -0.2427 -0.0278  0.2149   938.1931  0.136947 -458.985259 -458.977848 -458.976904 -459.017132  28.554 -1699.737393 -1710.196086 -1719.679002 -1583.342004
83296    gdb_83297               CC1N2CCC(C2)C1=O       2.31066    1.890830    1.462170   2.1022   77.16 -0.2136 -0.0120  0.2016   995.1993  0.173771 -403.169811 -403.162149 -403.161205 -403.201785  30.606 -1939.607729 -1952.575202 -1963.837106 -1803.423215
83297    gdb_83298               CN1C2CCC(C2)C1=O       2.44703    1.818060    1.435650   3.7223   78.38 -0.2270  0.0366  0.2636  1005.1043  0.174436 -403.205168 -403.197452 -403.196508 -403.237206  30.363 -1961.794564 -1974.728152 -1985.990056 -1825.650212
83298    gdb_83299               CN1C2COC(C2)C1=O       2.53923    1.843380    1.455100   4.2972   71.67 -0.2299  0.0220  0.2518   962.2363  0.150126 -439.118058 -439.110557 -439.109613 -439.149982  28.947 -1770.799023 -1782.089792 -1792.165704 -1647.698072
83299    gdb_83300               OC1C2CC(CO2)C1=O       2.43971    1.888610    1.506580   2.7798   66.94 -0.2473 -0.0307  0.2165   926.8771  0.137559 -458.979162 -458.971903 -458.970959 -459.010805  28.598 -1695.911471 -1706.465545 -1715.948461 -1579.371755
83300    gdb_83301               OC1C2CCC(C2)C1=O       2.35833    1.852540    1.488240   2.5036   73.66 -0.2398 -0.0217  0.2181   968.9094  0.162111 -423.065265 -423.057905 -423.056961 -423.096846  29.877 -1886.275111 -1898.543540 -1909.212448 -1756.581551
83301    gdb_83302               OC1C2CCC(N2)C1=O       2.39623    1.860480    1.492550   1.4447   70.35 -0.2298 -0.0273  0.2024   948.6733  0.150706 -439.105048 -439.097759 -439.096815 -439.136663  29.222 -1762.635130 -1774.058932 -1784.134844 -1639.340280
83302    gdb_83303               OC1C2CCC(O2)C1=O       2.42623    1.874760    1.505000   1.4671   66.42 -0.2432 -0.0327  0.2105   930.2823  0.137784 -458.986008 -458.978773 -458.977829 -459.017635  28.594 -1700.207398 -1710.776532 -1720.259448 -1583.657641
83303    gdb_83304               OC1C2COC(C2)C1=O       2.42983    1.899160    1.517300   2.9255   67.21 -0.2365 -0.0318  0.2047   923.7358  0.137762 -458.979056 -458.971857 -458.970913 -459.010543  28.551 -1695.844955 -1706.436679 -1715.919595 -1579.207347
83304    gdb_83305               OC1C2COC(O2)C1=O       2.49531    1.932530    1.534670   1.7633   59.86 -0.2453 -0.0389  0.2064   884.8665  0.113753 -494.905042 -494.898026 -494.897082 -494.936516  27.042 -1513.067271 -1521.996097 -1530.293021 -1409.536444
83305    gdb_83306               OC1C2OCC(O2)C1=O       2.51159    1.919720    1.526440   1.3753   59.60 -0.2537 -0.0422  0.2115   887.4466  0.113330 -494.903417 -494.896305 -494.895361 -494.935097  27.189 -1512.047569 -1520.916154 -1529.213078 -1408.646008
83306    gdb_83307               CC1C2C(CCN12)C=O       3.04148    1.148100    1.056190   2.5280   79.11 -0.2322 -0.0229  0.2092  1226.4464  0.171132 -403.138690 -403.129908 -403.128963 -403.172844  32.399 -1920.079021 -1932.343684 -1943.604961 -1785.262477
83307    gdb_83308               CC1C2CCC(C=O)C12       2.36908    1.489310    1.255050   2.5594   81.56 -0.2430 -0.0157  0.2273  1118.0478  0.183142 -387.103184 -387.094363 -387.093419 -387.136975  33.110 -2046.402858 -2059.532229 -2071.387129 -1904.981155
83308    gdb_83309               CC1C2CCC(C=O)N12       2.48073    1.510950    1.276620   2.1239   77.94 -0.2310 -0.0237  0.2073  1083.9696  0.171195 -403.139953 -403.131341 -403.130396 -403.173352  32.346 -1920.871565 -1933.242905 -1944.504181 -1785.581252
83309    gdb_83310               CC1C2CCN(C=O)C12       2.74225    1.314900    1.146550   4.1493   80.09 -0.2256  0.0302  0.2558  1160.9533  0.172206 -403.173008 -403.164266 -403.163322 -403.207170  32.121 -1941.613875 -1953.903639 -1965.165543 -1806.802351
83310    gdb_83311               CC1C2COC(C=O)C12       2.49987    1.557940    1.323130   3.7136   75.27 -0.2430 -0.0202  0.2228  1050.6011  0.159129 -423.022831 -423.014482 -423.013538 -423.055811  31.369 -1859.647394 -1871.295216 -1881.964124 -1730.831719
83311    gdb_83312               CC1C2OCC(C=O)C12       2.40974    1.585810    1.306050   3.0720   74.42 -0.2407 -0.0246  0.2161  1052.2656  0.158846 -423.018865 -423.010299 -423.009355 -423.052638  31.517 -1857.158694 -1868.670346 -1879.339254 -1728.840633
83312    gdb_83313               CN1C2CCC(C=O)C12       2.64787    1.310880    1.121930   2.9197   79.65 -0.2286 -0.0230  0.2057  1167.9355  0.171204 -403.134393 -403.125720 -403.124776 -403.168112  32.334 -1917.382615 -1929.715677 -1940.977581 -1782.293105
83313    gdb_83314               CN1C2COC(C=O)C12       2.63189    1.560480    1.341690   2.9349   72.26 -0.2298 -0.0269  0.2029  1020.2474  0.147055 -439.054250 -439.046007 -439.045063 -439.087163  30.547 -1730.758928 -1741.584086 -1751.659998 -1608.278584
83314    gdb_83315               OC1C2CCC(C=O)C12       2.58716    1.462590    1.266030   3.6570   74.54 -0.2379 -0.0081  0.2298  1072.4944  0.159540 -423.028546 -423.020108 -423.019163 -423.061843  31.763 -1863.233608 -1874.825582 -1885.493863 -1734.616854
83315    gdb_83316               OC1C2CCN(C=O)C12       2.96014    1.297770    1.172660   3.7243   73.32 -0.2250  0.0286  0.2536  1107.9832  0.148891 -439.096614 -439.088364 -439.087419 -439.129943  30.710 -1757.342720 -1768.163485 -1778.238769 -1635.123419
83316    gdb_83317               OC1C2COC(C=O)C12       2.58836    1.676890    1.415770   4.1019   68.01 -0.2432 -0.0391  0.2041   968.2563  0.135619 -458.948569 -458.940520 -458.939576 -458.981767  29.898 -1676.714088 -1686.772430 -1696.255346 -1561.150148
83317    gdb_83318               OC1C2OCC(C=O)C12       2.59002    1.656700    1.383320   3.5490   67.17 -0.2461 -0.0149  0.2313   973.9657  0.135842 -458.945751 -458.937964 -458.937020 -458.978203  29.656 -1674.945768 -1685.168517 -1694.651433 -1558.913706
83318    gdb_83319               CC12CCC(C1O)C2=O       2.17543    1.733410    1.436140   2.6709   74.45 -0.2298 -0.0155  0.2143  1019.5000  0.159316 -423.033660 -423.025116 -423.024172 -423.066331  32.862 -1866.442689 -1877.968147 -1888.637055 -1737.433114
83319    gdb_83320               CC12COC(C1O)C2=O       2.27058    1.761070    1.453520   1.6391   67.62 -0.2310 -0.0352  0.1958   974.9127  0.135342 -458.946014 -458.937909 -458.936965 -458.978329  31.032 -1675.110803 -1685.134004 -1694.616920 -1558.992772
83320    gdb_83321               CC12OCC(C1O)C2=O       2.27432    1.765380    1.477270   3.0553   68.34 -0.2222 -0.0269  0.1953   972.3472  0.134828 -458.946188 -458.937907 -458.936962 -458.978631  31.449 -1675.219989 -1685.132749 -1694.615037 -1559.182280
83321    gdb_83322               CC1C2CCC1(C)C2=O       2.13532    1.699950    1.422280   2.9683   81.98 -0.2257  0.0001  0.2258  1070.2903  0.182957 -387.109262 -387.100514 -387.099570 -387.142083  33.979 -2050.216858 -2063.392037 -2075.246937 -1908.186471
83322    gdb_83323               CC1C2CCC1(O)C2=O       2.18661    1.700870    1.459290   2.2777   74.78 -0.2308 -0.0081  0.2227  1021.7680  0.159510 -423.034339 -423.025903 -423.024959 -423.066880  32.713 -1866.868768 -1878.461997 -1889.130905 -1737.777616
83323    gdb_83324               CC1C2COC1(C)C2=O       2.22674    1.726440    1.461830   2.6362   75.41 -0.2223 -0.0161  0.2062  1022.1619  0.158487 -423.024716 -423.016159 -423.015215 -423.057444  32.657 -1860.830249 -1872.347549 -1883.016457 -1731.856442
83324    gdb_83325               CC1C2OCC1(C)C2=O       2.20540    1.722490    1.440720   2.8392   75.15 -0.2235 -0.0176  0.2060  1027.3502  0.158508 -423.020945 -423.012346 -423.011402 -423.053765  32.632 -1858.463912 -1869.954857 -1880.623765 -1729.547836
83325    gdb_83326               CC1C2OCC1(O)C2=O       2.25900    1.724850    1.474960   2.0130   68.04 -0.2286 -0.0266  0.2020   979.7177  0.135035 -458.943977 -458.935702 -458.934758 -458.976475  31.372 -1673.832567 -1683.749092 -1693.232008 -1557.829371
83326    gdb_83327               CN1C2CCC1(C)C2=O       2.00892    1.773750    1.662920   2.1454   79.42 -0.2311  0.0050  0.2360  1013.2731  0.170979 -403.143561 -403.134981 -403.134037 -403.176117  33.306 -1923.135617 -1935.527038 -1946.788942 -1787.316314
83327    gdb_83328               OC1C2CCC1(O)C2=O       2.26424    1.741020    1.469910   1.5579   67.37 -0.2344 -0.0200  0.2144   968.0558  0.135946 -458.959799 -458.951662 -458.950718 -458.992034  31.444 -1683.761014 -1693.764135 -1703.247051 -1567.592783
83328    gdb_83329               OC1C2NCC1(O)C2=O       2.31656    1.745680    1.474730   1.5785   63.94 -0.2212 -0.0327  0.1885   946.0283  0.124804 -474.993281 -474.985395 -474.984451 -475.025400  30.443 -1556.167099 -1565.438545 -1574.328465 -1446.303451
83329    gdb_83330               OC1C2OCC1(O)C2=O       2.33240    1.754970    1.485360   0.4933   60.47 -0.2327 -0.0445  0.1881   928.8995  0.111735 -494.866987 -494.859162 -494.858218 -494.899040  29.868 -1489.187416 -1497.608587 -1505.905511 -1386.019916
83330    gdb_83331                CC12CCC(C1O)C2O       2.08970    1.664000    1.491290   1.9892   77.72 -0.2461  0.0741  0.3202  1051.1968  0.182840 -424.218335 -424.209479 -424.208535 -424.250903  35.160 -1981.985294 -1995.092074 -2006.946974 -1839.540123
83331    gdb_83332                CC12COC(C1O)C2O       2.15474    1.676320    1.513570   1.8253   70.19 -0.2383  0.0551  0.2934  1007.9089  0.159201 -460.135374 -460.126981 -460.126037 -460.167622  33.199 -1793.593287 -1805.212871 -1815.881779 -1664.062252
83332    gdb_83333                CC12OCC(C1O)C2O       2.12256    1.690900    1.544740   3.2422   71.07 -0.2297  0.0652  0.2949  1006.2387  0.158423 -460.134975 -460.126292 -460.125348 -460.167498  33.814 -1793.342911 -1804.780517 -1815.449425 -1663.984441
83333    gdb_83334                CC1C2CCC1(C)C2C       1.99738    1.582510    1.436490   0.1355   92.12 -0.2730  0.0853  0.3582  1163.9932  0.229877 -352.363304 -352.353949 -352.353004 -352.396348  37.553 -2345.621112 -2361.970231 -2376.196488 -2177.244759
83334    gdb_83335                CC1C2CCC1(C)C2O       2.01919    1.619170    1.481750   1.1963   84.88 -0.2535  0.0776  0.3312  1105.7433  0.206339 -388.290014 -388.280948 -388.280003 -388.322760  36.327 -2163.297744 -2178.050481 -2191.090746 -2007.849332
83335    gdb_83336                CC1C2CCC1(O)C2C       2.04092    1.600000    1.463130   1.2037   84.86 -0.2450  0.0752  0.3202  1115.3729  0.206416 -388.290251 -388.281134 -388.280190 -388.323144  36.358 -2163.446464 -2178.167198 -2191.208090 -2008.090296
83336    gdb_83337                CC1C2CCC1(O)C2O       2.07843    1.624860    1.515410   2.2713   77.37 -0.2444  0.0670  0.3115  1056.5534  0.183119 -424.218230 -424.209534 -424.208590 -424.250675  34.914 -1981.919406 -1995.126587 -2006.981487 -1839.397051
83337    gdb_83338                CC1C2COC1(C)C2C       2.07254    1.614260    1.477050   1.5101   85.20 -0.2301  0.0889  0.3189  1113.8136  0.205516 -388.285108 -388.275912 -388.274967 -388.318138  36.225 -2160.219185 -2174.890346 -2187.930610 -2004.948986
83338    gdb_83339                CC1C2COC1(C)C2O       2.08277    1.655080    1.526440   2.0798   78.05 -0.2333  0.0719  0.3052  1056.0390  0.182101 -424.210415 -424.201552 -424.200608 -424.243077  34.919 -1977.015423 -1990.117811 -2001.972711 -1834.629238
83339    gdb_83340                CC1C2OCC1(C)C2C       2.06147    1.606000    1.453970   1.7539   84.93 -0.2318  0.0805  0.3123  1119.0695  0.205731 -388.281333 -388.272147 -388.271203 -388.314372  36.113 -2157.850339 -2172.527774 -2185.568666 -2002.585787
83340    gdb_83341                CC1C2OCC1(C)C2O       2.07997    1.641420    1.501550   0.9353   77.72 -0.2291  0.0663  0.2954  1061.5022  0.182286 -424.206799 -424.197922 -424.196978 -424.239517  34.838 -1974.746350 -1987.839953 -1999.694853 -1832.395306
83341    gdb_83342                CC1C2OCC1(O)C2C       2.10698    1.621640    1.480320   1.3038   77.76 -0.2366  0.0587  0.2953  1071.3289  0.182090 -424.205704 -424.196738 -424.195794 -424.238636  34.967 -1974.059228 -1987.096982 -1998.951882 -1831.842471
83342    gdb_83343                CC1C2OCC1(O)C2O       2.13749    1.648960    1.532900   2.1900   70.35 -0.2338  0.0536  0.2874  1013.4537  0.158895 -460.132708 -460.124182 -460.123238 -460.165134  33.496 -1791.920348 -1803.456473 -1814.125381 -1662.501009
83343    gdb_83344                OC1C2CCC1(O)C2O       2.11868    1.649980    1.533860   2.6881   69.76 -0.2355  0.0573  0.2928  1006.1857  0.159534 -460.144626 -460.136129 -460.135185 -460.176904  33.804 -1799.399000 -1810.953323 -1821.622231 -1669.886790
83344    gdb_83345                OC1C2OCC1(O)C2O       2.21168    1.676560    1.545870   2.6938   62.78 -0.2348  0.0430  0.2777   961.4667  0.135861 -496.059280 -496.051255 -496.050310 -496.091187  31.862 -1609.510384 -1619.583159 -1629.065447 -1492.880307
83345    gdb_83346               CC12CCC(C=C1)C2O       2.16826    1.928130    1.555580   1.6171   81.59 -0.2451  0.0111  0.2562   999.0293  0.184548 -387.106361 -387.098473 -387.097529 -387.137900  32.928 -2048.396454 -2062.111291 -2073.966191 -1905.561600
83346    gdb_83347               CC12COC(C=C1)C2O       2.21289    1.976350    1.588310   1.8069   74.52 -0.2344 -0.0044  0.2299   952.6489  0.160359 -423.022562 -423.014897 -423.013953 -423.053983  31.463 -1859.478594 -1871.555633 -1882.224541 -1729.684633
83347    gdb_83348               CC12OCC(C=C1)C2O       2.16481    2.045760    1.603660   1.6371   74.82 -0.2324 -0.0022  0.2302   949.1397  0.160148 -423.026368 -423.018688 -423.017744 -423.057791  31.575 -1861.866894 -1873.934519 -1884.603427 -1732.074187
83348    gdb_83349               CC1C2CCC1(C)C=C2       2.09306    1.935420    1.532310   0.1765   88.71 -0.2311  0.0262  0.2574  1043.9687  0.207836 -351.176918 -351.168677 -351.167733 -351.208730  34.425 -2229.004839 -2244.275898 -2257.316790 -2073.226358
83349    gdb_83350               CC1C2CCC1(O)C=C2       2.13433    1.961540    1.562160   1.3624   81.27 -0.2364  0.0223  0.2587   994.5290  0.184058 -387.102025 -387.093917 -387.092972 -387.133828  33.404 -2045.675575 -2059.252360 -2071.106632 -1903.006384
83350    gdb_83351               CC1C2COC1(C)C=C2       2.18147    2.010440    1.586020   1.3333   81.82 -0.2346  0.0139  0.2485   989.8954  0.183495 -387.100087 -387.092026 -387.091082 -387.131832  33.060 -2044.459463 -2058.065740 -2069.920640 -1901.753876
83351    gdb_83352               CC1C2OCC1(C)C=C2       2.14298    2.008820    1.557410   1.5502   81.55 -0.2363  0.0117  0.2479   997.1063  0.183550 -387.096397 -387.088314 -387.087370 -387.128191  33.030 -2042.143954 -2055.736427 -2067.591327 -1899.469115
83352    gdb_83353               CC1C2OCC1(O)C=C2       2.18807    2.037130    1.588190   1.3513   74.28 -0.2412  0.0064  0.2476   947.6633  0.159750 -423.019663 -423.011755 -423.010811 -423.051365  31.985 -1857.659446 -1869.583999 -1880.252907 -1728.041814
83353    gdb_83354               OC1C2CCC1(O)C=C2       2.20895    2.007370    1.602320   1.7068   74.13 -0.2404  0.0182  0.2585   939.3483  0.160810 -423.032072 -423.024328 -423.023384 -423.063512  31.939 -1865.446205 -1877.473670 -1888.142578 -1735.664166
83354    gdb_83355               OC1C2OCC1(O)C=C2       2.21740    2.091710    1.620250   2.4476   67.28 -0.2464 -0.0017  0.2447   898.4276  0.136679 -458.947026 -458.939597 -458.938652 -458.978275  30.329 -1675.745842 -1686.193239 -1695.675528 -1558.958887
83355    gdb_83356                CC12CCC(CC1)C2O       2.06192    1.850670    1.503900   1.5082   83.18 -0.2470  0.0613  0.3083  1052.8873  0.208192 -388.320244 -388.311736 -388.310792 -388.352505  34.704 -2182.267342 -2197.370228 -2210.411120 -2026.514588
83356    gdb_83357                CC12CCC(CO1)C2O       2.16442    1.923630    1.553900   1.4276   76.51 -0.2404  0.0729  0.3133   996.7382  0.184480 -424.246519 -424.238494 -424.237550 -424.278324  32.848 -1999.671008 -2013.299248 -2025.154148 -1856.747048
83357    gdb_83358                CC12CCC(OC1)C2O       2.12529    1.935730    1.527790   1.4512   76.29 -0.2415  0.0761  0.3176  1002.1344  0.184533 -424.243642 -424.235606 -424.234662 -424.275478  32.792 -1997.865664 -2011.487002 -2023.341902 -1854.961157
83358    gdb_83359                CC12COC(CO1)C2O       2.20276    1.972260    1.589140   2.0216   70.11 -0.2398  0.0589  0.2986   951.8443  0.159835 -460.160745 -460.152741 -460.151797 -460.192610  31.730 -1809.513818 -1821.377503 -1832.046411 -1679.742447
83359    gdb_83360                CC12COC(OC1)C2O       2.17415    1.987870    1.562680   1.7261   69.04 -0.2498  0.0730  0.3227   954.5455  0.160818 -460.168846 -460.161119 -460.160175 -460.200481  31.053 -1814.597268 -1826.634773 -1837.303681 -1684.681570
83360    gdb_83361                CC12OCC(CO1)C2O       2.17031    2.042700    1.606650   1.3539   69.51 -0.2482  0.0766  0.3248   944.9432  0.160420 -460.174423 -460.166665 -460.165721 -460.206082  31.249 -1818.096886 -1830.114938 -1840.783846 -1688.196248
83361    gdb_83362                CC1C2CCC1(C)CC2       2.01138    1.829750    1.476630   0.0829   90.61 -0.2791  0.0738  0.3529  1103.4808  0.231981 -352.393836 -352.385226 -352.384282 -352.426097  35.671 -2364.780217 -2381.596830 -2395.823714 -2195.912525
83362    gdb_83363                CC1C2CCC1(C)CO2       2.05407    1.877220    1.506360   1.6655   83.61 -0.2333  0.0722  0.3055  1055.4044  0.207928 -388.314852 -388.306482 -388.305538 -388.346942  34.192 -2178.883813 -2194.073296 -2207.114188 -2023.023755
83363    gdb_83364                CC1C2CCC1(C)OC2       2.02292    1.931300    1.521960   1.5229   83.88 -0.2319  0.0773  0.3091  1051.5647  0.207560 -388.318299 -388.309845 -388.308901 -388.350511  34.387 -2181.046836 -2196.183609 -2209.224501 -2025.263335
83364    gdb_83365                CC1C2CCC1(O)CC2       2.05227    1.853590    1.504450   1.2334   83.31 -0.2514  0.0732  0.3246  1053.3883  0.208328 -388.320077 -388.311651 -388.310707 -388.352229  34.624 -2182.162548 -2197.316890 -2210.357782 -2026.341395
83365    gdb_83366                CC1C2CCC1(O)CO2       2.09742    1.897910    1.534500   1.6099   76.40 -0.2378  0.0623  0.3001  1006.1120  0.184145 -424.239090 -424.230881 -424.229937 -424.271117  33.174 -1995.009243 -2008.522022 -2020.376922 -1852.224590
83366    gdb_83367                CC1C2COC1(C)CO2       2.14564    1.940350    1.555450   1.4601   76.90 -0.2391  0.0765  0.3156  1001.8935  0.183483 -424.238309 -424.230095 -424.229150 -424.270357  32.885 -1994.519159 -2008.028800 -2019.883073 -1851.747684
83367    gdb_83368                CC1C2COC1(C)OC2       2.10419    2.008340    1.575600   2.2271   76.83 -0.2427  0.0821  0.3248   997.4806  0.183650 -424.248553 -424.240386 -424.239442 -424.280586  32.733 -2000.947361 -2014.486495 -2026.341395 -1858.166473
83368    gdb_83369                CC1C2OCC1(C)CO2       2.11203    1.944560    1.533580   2.5793   76.32 -0.2463  0.0721  0.3184  1007.4555  0.183892 -424.242919 -424.234717 -424.233773 -424.275053  32.618 -1997.411975 -2010.929147 -2022.784047 -1854.694466
83369    gdb_83370                CC1C2OCC1(O)CO2       2.15534    1.968940    1.561790   1.8904   69.24 -0.2506  0.0504  0.3010   958.6579  0.160280 -460.164663 -460.156728 -460.155783 -460.196547  31.481 -1811.972398 -1823.879381 -1834.547662 -1682.212950
83370    gdb_83371                OC1C2CCC1(O)CC2       2.11578    1.903910    1.533990   2.2268   76.06 -0.2455  0.0645  0.3100   998.5953  0.184936 -424.248231 -424.240133 -424.239189 -424.280092  33.273 -2000.745303 -2014.327735 -2026.182635 -1857.856484
83371    gdb_83372                OC1C2CCC1(O)CO2       2.16786    1.942510    1.568140   2.2996   69.23 -0.2434  0.0525  0.2960   951.4717  0.160798 -460.165561 -460.157693 -460.156749 -460.197264  31.774 -1812.535901 -1824.484928 -1835.153836 -1682.662873
83372    gdb_83373                OC1C2OCC1(O)CO2       2.20334    2.031280    1.590380   1.0436   61.80 -0.2505  0.0578  0.3083   905.3916  0.137329 -496.091425 -496.084063 -496.083119 -496.122738  29.729 -1629.681661 -1640.170474 -1649.653390 -1512.678843
83373    gdb_83374                CC1C2CCC11CCC21       2.53800    1.673310    1.485860   0.0978   89.06 -0.2450  0.0902  0.3351  1053.9865  0.208842 -351.112328 -351.104733 -351.103788 -351.143641  32.515 -2188.474033 -2204.150463 -2217.190727 -2032.382424
83374    gdb_83375                CC1C2CCC11COC21       2.60502    1.713040    1.507440   1.8192   81.50 -0.2452  0.0680  0.3132  1005.4048  0.184975 -387.028678 -387.021349 -387.020405 -387.059840  30.817 -1999.649672 -2013.715287 -2025.570187 -1856.578248
83375    gdb_83376                CC1C2CCC11OCC21       2.59417    1.719190    1.517480   1.6481   81.29 -0.2349  0.0766  0.3116  1004.5870  0.184995 -387.026507 -387.019181 -387.018237 -387.057662  30.929 -1998.287350 -2012.354847 -2024.209747 -1855.211533
83376    gdb_83377                CC1C2COC11CCC21       2.64589    1.716780    1.538980   1.3992   81.87 -0.2249  0.0756  0.3005  1001.1260  0.184467 -387.024710 -387.017301 -387.016357 -387.055948  31.194 -1997.159717 -2011.175130 -2023.030030 -1854.135983
83377    gdb_83378                CC1C2COC11COC21       2.71563    1.753920    1.557180   1.0730   74.43 -0.2380  0.0488  0.2868   954.8328  0.160316 -422.935714 -422.928521 -422.927577 -422.966869  29.622 -1804.980693 -1817.353915 -1828.022823 -1675.019814
83378    gdb_83379                CC1C2OCC11CCC21       2.66607    1.694610    1.501080   1.8350   81.89 -0.2372  0.0830  0.3202  1008.7533  0.184665 -387.028042 -387.020626 -387.019682 -387.059308  31.111 -1999.250577 -2013.261598 -2025.116498 -1856.244413
83379    gdb_83380                CC1C2OCC11COC21       2.73109    1.738270    1.520620   1.6455   74.46 -0.2425  0.0597  0.3022   961.2363  0.160736 -422.942092 -422.934930 -422.933986 -422.973232  29.418 -1808.982945 -1821.375620 -1832.044528 -1679.012654
83380    gdb_83381                CC1C2OCC11OCC21       2.72521    1.741760    1.531920   1.2130   74.31 -0.2446  0.0604  0.3050   960.3208  0.160699 -422.938977 -422.931823 -422.930879 -422.970083  29.564 -1807.028255 -1819.425950 -1830.094858 -1677.036628
83381    gdb_83382                CC1N2CCC11OCC21       2.69657    1.729890    1.552430   0.6705   77.63 -0.2172  0.0585  0.2757   975.2903  0.173213 -403.048144 -403.040926 -403.039982 -403.079217  30.282 -1863.260591 -1876.506679 -1887.768583 -1726.510692
83382    gdb_83383                CN1C2CCC11COC21       2.60515    1.919140    1.580210   1.1614   78.68 -0.2041  0.0645  0.2686   949.9914  0.172681 -403.056011 -403.048772 -403.047828 -403.087025  30.258 -1868.197204 -1881.430114 -1892.692018 -1731.410283
83383    gdb_83384                OC1C2CCC11CCC21       2.62089    1.683280    1.514170   1.5507   81.48 -0.2453  0.0690  0.3143  1002.4411  0.185436 -387.040655 -387.033305 -387.032361 -387.071749  31.306 -2007.165348 -2021.217784 -2033.072684 -1864.051253
83384    gdb_83385                OC1C2CCC11CCN21       2.69747    1.726500    1.555350   1.8750   78.66 -0.2097  0.0727  0.2824   970.5841  0.173073 -403.080540 -403.073152 -403.072208 -403.111733  30.842 -1883.589373 -1896.728784 -1907.990688 -1746.914775
83385    gdb_83386                OC1C2CCC11COC21       2.73511    1.722270    1.548970   1.2191   74.27 -0.2459  0.0648  0.3107   949.8217  0.161338 -422.956691 -422.949508 -422.948564 -422.987769  29.722 -1818.143949 -1830.523447 -1841.192355 -1688.134752
83386    gdb_83387                OC1C2CCC11OCC21       2.72692    1.725710    1.558590   2.6155   74.05 -0.2364  0.0722  0.3085   949.6657  0.161245 -422.953800 -422.946625 -422.945680 -422.984840  29.866 -1816.329821 -1828.714338 -1839.382619 -1686.296778
83387    gdb_83388                OC1C2COC11CCC21       2.73700    1.730410    1.572970   2.7311   74.80 -0.2225  0.0653  0.2878   950.4520  0.160731 -422.948863 -422.941644 -422.940699 -422.979924  30.105 -1813.231809 -1825.588716 -1836.256996 -1683.211944
83388    gdb_83389                OC1C2COC11COC21       2.81293    1.769600    1.593390   1.7363   67.37 -0.2349  0.0458  0.2808   903.5440  0.136633 -458.859647 -458.852610 -458.851666 -458.890706  28.529 -1620.914733 -1631.608114 -1641.091030 -1504.008551
83389    gdb_83390                OC1C2OCC11CCC21       2.81116    1.692210    1.536810   1.7994   74.37 -0.2443  0.0766  0.3209   955.1132  0.161659 -422.957673 -422.950765 -422.949820 -422.988442  29.419 -1818.760163 -1831.312225 -1841.980506 -1688.557066
83390    gdb_83391                OC1C2OCC11COC21       2.88222    1.737390    1.557470   1.5242   67.05 -0.2532  0.0506  0.3038   907.4014  0.137736 -458.870378 -458.863727 -458.862783 -458.901014  27.728 -1627.648532 -1638.584131 -1648.067047 -1510.476914
83391    gdb_83392                OC1C2OCC11OCC21       2.87893    1.734430    1.566360   1.8961   66.72 -0.2354  0.0542  0.2896   907.8522  0.137610 -458.866524 -458.859870 -458.858926 -458.897125  27.925 -1625.230112 -1636.163829 -1645.646745 -1508.036531
83392    gdb_83393               CC(=O)C12CCC1C2O       2.64938    1.326160    1.130810   2.5486   76.88 -0.2379 -0.0134  0.2245  1164.3069  0.157621 -423.017683 -423.008517 -423.007573 -423.051813  33.968 -1856.416978 -1867.552125 -1878.221033 -1728.322938
83393    gdb_83394               CC(=O)C12COC1C2O       2.80509    1.311820    1.119660   2.5251   69.63 -0.2431 -0.0227  0.2204  1129.8409  0.133697 -458.930828 -458.922052 -458.921108 -458.964769  32.063 -1665.581451 -1675.183594 -1684.666510 -1550.483750
83394    gdb_83395               CC(=O)C12OCC1C2O       2.73197    1.370950    1.173410   2.6693   69.70 -0.2413 -0.0274  0.2139  1103.6648  0.133620 -458.932946 -458.924171 -458.923227 -458.966774  32.149 -1666.910515 -1676.513285 -1685.996201 -1551.741906
83395    gdb_83396               CC1C2CCC12C(C)=O       2.53878    1.325030    1.110440   2.7636   84.36 -0.2347 -0.0097  0.2250  1219.7941  0.181279 -387.093354 -387.083950 -387.083006 -387.127661  35.180 -2040.234444 -2052.997977 -2064.852877 -1899.136536
83396    gdb_83397               CC1C2CCC12C(N)=O       2.58436    1.330850    1.131370   3.3007   80.32 -0.2387  0.0267  0.2654  1183.0698  0.171279 -403.163952 -403.154865 -403.153921 -403.197595  34.668 -1935.931153 -1948.004427 -1959.266331 -1800.793953
83397    gdb_83398       CC1C2C[NH2+]C12C([O-])=O       2.65388    1.405600    1.128960   5.0236   72.59 -0.2508  0.0040  0.2548  1127.4670  0.148516 -439.086025 -439.077712 -439.076768 -439.119014  31.416 -1750.698027 -1761.479259 -1771.555171 -1628.265373
83398    gdb_83399               CC1C2COC12C(C)=O       2.62759    1.376530    1.149640   2.2255   77.40 -0.2371 -0.0206  0.2165  1158.8509  0.156936 -423.010523 -423.001306 -423.000362 -423.044755  33.715 -1851.924014 -1863.027158 -1873.696066 -1723.893980
83399    gdb_83400               CC1C2COC12C(N)=O       2.67775    1.402230    1.160130   2.6313   73.21 -0.2391  0.0169  0.2561  1122.2444  0.147040 -439.083666 -439.074757 -439.073813 -439.117230  33.172 -1749.217733 -1759.624970 -1769.700882 -1627.145897
83400    gdb_83401       CC1C2[NH2+]CC12C([O-])=O       2.63750    1.375800    1.118000  13.0534   73.45 -0.1782 -0.0184  0.1598  1137.1774  0.148030 -439.021902 -439.013306 -439.012362 -439.055475  31.813 -1710.460267 -1721.063914 -1731.139826 -1588.394079
83401    gdb_83402               CC1C2OCC12C(C)=O       2.65923    1.336800    1.094910   1.8567   77.09 -0.2419 -0.0190  0.2229  1182.1100  0.157142 -423.007951 -422.998793 -422.997849 -423.042081  33.586 -1850.310060 -1861.450228 -1872.119136 -1722.216021
83402    gdb_83403               CC1C2OCC12C(N)=O       2.71144    1.338960    1.116070   2.9651   73.00 -0.2440  0.0172  0.2612  1145.9135  0.146970 -439.077929 -439.068978 -439.068033 -439.111663  33.198 -1745.617714 -1755.998595 -1766.073880 -1623.652555
83403    gdb_83404               CC1N2CCC12C(C)=O       2.67758    1.332440    1.118410   3.8487   80.60 -0.2308 -0.0232  0.2076  1193.4022  0.169576 -403.126904 -403.117710 -403.116766 -403.160973  34.330 -1912.683200 -1924.689330 -1935.951234 -1777.813318
83404    gdb_83405               CC1N2CCC12C(N)=O       2.71082    1.288870    1.210180   2.5972   75.99 -0.2346  0.0207  0.2553  1144.2803  0.159869 -419.202078 -419.193278 -419.192333 -419.235500  33.513 -1811.251390 -1822.615578 -1833.283859 -1682.352884
83405    gdb_83406               CN1C2CCC12C(C)=O       2.58635    1.404730    1.128920   2.8311   80.80 -0.2342 -0.0158  0.2184  1172.2307  0.169313 -403.127435 -403.118159 -403.117215 -403.161632  34.355 -1913.016407 -1924.971081 -1936.232985 -1778.226847
83406    gdb_83407               CN1C2CCC12C(N)=O       2.66216    1.433100    1.132580   3.2447   76.73 -0.2351  0.0199  0.2551  1136.6669  0.159298 -419.200936 -419.191965 -419.191021 -419.234547  33.815 -1810.534775 -1821.791659 -1832.460567 -1681.754868
83407    gdb_83408               NC(=O)C12CCC1C2O       2.70363    1.334700    1.149310   2.5935   72.90 -0.2414  0.0229  0.2643  1127.8633  0.147690 -439.088572 -439.079747 -439.078802 -439.121996  33.422 -1752.296292 -1762.756240 -1772.831524 -1630.136605
83408    gdb_83409               NC(=O)C12COC1C2O       2.87231    1.320820    1.133920   3.2877   65.52 -0.2457  0.0114  0.2571  1094.1676  0.123702 -475.000698 -474.992246 -474.991302 -475.033983  31.561 -1560.821333 -1569.737609 -1578.627529 -1451.689361
83409    gdb_83410               NC(=O)C12OCC1C2O       2.79223    1.399030    1.180140   3.5740   65.54 -0.2435  0.0093  0.2529  1067.5538  0.123622 -475.005921 -474.997403 -474.996458 -475.039123  31.720 -1564.098813 -1572.973673 -1581.862965 -1454.914757
83410    gdb_83411       [NH3+]C1C2CCC12C([O-])=O       2.59971    1.385550    1.126200  14.4849   74.14 -0.1651 -0.0331  0.1319  1127.5849  0.148283 -439.010501 -439.001786 -439.000842 -439.044185  32.142 -1703.306037 -1713.835011 -1723.910923 -1581.309502
83411    gdb_83412       NC1C2C[NH2+]C12C([O-])=O       2.74762    1.404550    1.145570   4.8898   69.02 -0.2492  0.0053  0.2545  1093.4130  0.138077 -455.132894 -455.124832 -455.123888 -455.165560  30.726 -1631.504575 -1641.554131 -1651.037047 -1515.246610
83412    gdb_83413       [NH3+]C1C2COC12C([O-])=O       2.74893    1.415110    1.178470   5.1509   65.25 -0.2448 -0.0077  0.2371  1067.7125  0.124546 -475.002975 -474.994846 -474.993902 -475.035824  30.520 -1562.250171 -1571.369132 -1580.259052 -1452.844605
83413    gdb_83414       NC1C2[NH2+]CC12C([O-])=O       2.82857    1.364640    1.129060  12.7522   69.59 -0.1769 -0.0013  0.1756  1100.6868  0.137948 -455.075486 -455.067298 -455.066354 -455.108607  30.740 -1595.480538 -1605.451029 -1614.933945 -1479.508090
83414    gdb_83415       [NH3+]C1C2OCC12C([O-])=O       2.91668    1.363540    1.115920  13.4843   65.99 -0.1761 -0.0265  0.1496  1084.2963  0.124790 -474.932105 -474.924089 -474.923144 -474.965105  29.751 -1517.778609 -1526.968478 -1535.857770 -1408.467796
83415    gdb_83416       OC1C2C[NH2+]C12C([O-])=O       2.78291    1.398640    1.140280   3.9097   65.45 -0.2508 -0.0003  0.2505  1075.5517  0.125230 -475.010133 -475.002193 -475.001249 -475.042751  29.984 -1566.741881 -1575.979441 -1584.869361 -1457.191360
83416    gdb_83417       OC1C2[NH2+]CC12C([O-])=O       2.85445    1.358110    1.127040  12.1476   65.73 -0.1807 -0.0137  0.1671  1083.3184  0.124915 -474.950112 -474.941910 -474.940966 -474.983380  30.262 -1529.078163 -1538.151316 -1547.041236 -1419.935523
83417    gdb_83418                CC1C2CCC12C1CC1       2.86652    1.215980    1.060130   0.1894   90.25 -0.2261  0.0890  0.3151  1280.1119  0.206376 -351.116342 -351.107430 -351.106486 -351.149911  35.086 -2190.992854 -2205.842855 -2218.883747 -2036.316906
83418    gdb_83419                CC1C2CCC12C1CO1       2.77178    1.295450    1.112050   1.5566   82.91 -0.2416  0.0817  0.3233  1202.5121  0.182609 -387.040792 -387.032156 -387.031212 -387.074128  33.207 -2007.251316 -2020.496776 -2032.351676 -1865.544096
83419    gdb_83420                CC1C2CCC12N1CC1       2.85149    1.344510    1.127670   1.0949   86.71 -0.2083  0.0883  0.2966  1199.9211  0.194417 -367.151764 -367.143028 -367.142084 -367.184920  34.178 -2064.616307 -2078.687568 -2091.135464 -1916.058571
83420    gdb_83421                CC1C2COC12C1CC1       3.02602    1.274810    1.125780   1.4349   83.35 -0.2224  0.0765  0.2989  1201.7874  0.182415 -387.037730 -387.029079 -387.028135 -387.071005  33.462 -2005.329884 -2018.565931 -2030.420831 -1863.584386
83421    gdb_83422                CC1C2COC12C1CN1       3.05893    1.289830    1.136860   2.4937   79.65 -0.2271  0.0637  0.2908  1170.1987  0.171431 -403.077952 -403.069466 -403.068522 -403.111179  32.381 -1881.965379 -1894.415786 -1905.677690 -1746.567135
83422    gdb_83423                CC1C2COC12C1CO1       2.84465    1.337900    1.149580   0.4921   75.71 -0.2347  0.0587  0.2935  1145.0077  0.158442 -422.957740 -422.949311 -422.948367 -422.991057  31.696 -1818.802206 -1830.399827 -1841.068735 -1690.198002
83423    gdb_83424                CC1C2OCC12C1CC1       3.01331    1.212050    1.058840   1.8027   82.77 -0.2259  0.0746  0.3006  1241.9962  0.182299 -387.031298 -387.022586 -387.021642 -387.065027  33.472 -2001.293746 -2014.491515 -2026.346415 -1859.833137
83424    gdb_83425                CC1C2OCC12C1CO1       2.90562    1.290960    1.106670   1.9227   75.44 -0.2345  0.0659  0.3004  1163.2802  0.158553 -422.955380 -422.947005 -422.946060 -422.988580  31.579 -1817.321285 -1828.952792 -1839.621072 -1688.643662
83425    gdb_83426                CC1C2OCC12N1CC1       2.99809    1.340050    1.123530   1.7419   79.29 -0.2116  0.0777  0.2893  1163.1491  0.170334 -403.065308 -403.056791 -403.055846 -403.098449  32.594 -1874.031156 -1886.462109 -1897.723385 -1738.578945
83426    gdb_83427                CC1N2CCC12C1CN1       3.08560    1.225740    1.080240   2.1021   82.89 -0.2243  0.0634  0.2877  1221.5851  0.183716 -383.195361 -383.186748 -383.185804 -383.228882  33.203 -1943.369645 -1956.628910 -1968.483810 -1801.418324
83427    gdb_83428                CC1N2CCC12C1CO1       2.89050    1.304440    1.126340   3.0814   79.13 -0.2256  0.0688  0.2944  1175.1162  0.170737 -403.078520 -403.069970 -403.069025 -403.111886  32.486 -1882.321805 -1894.732050 -1905.993327 -1747.010784
83428    gdb_83429                CN1C2CCC12C1CN1       2.90351    1.335930    1.164510   2.5370   83.14 -0.2298  0.0824  0.3122  1165.1336  0.183603 -383.196400 -383.187814 -383.186870 -383.229610  33.051 -1944.021627 -1957.297835 -1969.152735 -1801.875151
83429    gdb_83430                CN1C2CCC12C1CO1       3.01750    1.266840    1.099950   2.0949   79.91 -0.2382  0.0753  0.3135  1188.6184  0.170487 -403.074518 -403.065975 -403.065031 -403.107990  32.481 -1879.810514 -1892.225152 -1903.487056 -1744.566009
83430    gdb_83431                OC1C2CCC12C1CC1       2.99870    1.218820    1.079090   1.3036   82.96 -0.2293  0.0767  0.3060  1222.4715  0.182842 -387.041771 -387.033135 -387.032191 -387.075117  33.809 -2007.865648 -2021.111108 -2032.966008 -1866.164703
83431    gdb_83432                OC1C2CCC12C1CN1       2.89033    1.274900    1.122350   1.8200   79.35 -0.2319  0.0697  0.3016  1174.5820  0.171814 -403.082154 -403.073675 -403.072731 -403.115565  32.719 -1884.602172 -1897.056971 -1908.318875 -1749.319389
83432    gdb_83433                OC1C2CCC12C1CO1       2.92660    1.296240    1.134540   0.9633   75.75 -0.2422  0.0722  0.3143  1147.5458  0.159064 -422.966114 -422.957755 -422.956811 -422.999193  31.951 -1824.056966 -1835.698513 -1846.367421 -1695.303415
83433    gdb_83434                OC1C2CCC12N1CC1       2.98511    1.338540    1.137970   1.4317   79.27 -0.2114  0.0760  0.2874  1147.7843  0.171073 -403.077066 -403.068659 -403.067715 -403.109874  32.841 -1881.409406 -1893.909386 -1905.171290 -1745.748236
83434    gdb_83435                OC1C2COC12C1CC1       3.14470    1.280070    1.146220   1.7261   75.51 -0.2295  0.0600  0.2895  1143.6115  0.159118 -422.961622 -422.953398 -422.952454 -422.994540  31.928 -1821.238196 -1832.964457 -1843.633365 -1692.383615
83435    gdb_83436                OC1C2COC12C1CN1       3.18203    1.294300    1.156510   2.4187   71.86 -0.2350  0.0458  0.2808  1112.9291  0.148116 -439.001150 -438.993094 -438.992150 -439.033933  30.869 -1697.438200 -1708.380702 -1718.456614 -1574.876280
83436    gdb_83437                OC1C2COC12C1CO1       3.00525    1.335490    1.174040   1.5190   68.21 -0.2401  0.0442  0.2843  1089.6437  0.135208 -458.881140 -458.873169 -458.872225 -458.913995  30.092 -1634.401784 -1644.509071 -1653.991987 -1518.622608
83437    gdb_83438                OC1C2OCC12C1CC1       3.22190    1.198410    1.071340   1.8490   75.07 -0.2333  0.0581  0.2913  1189.0919  0.159095 -422.955162 -422.946932 -422.945988 -422.988291  31.864 -1817.184488 -1828.906983 -1839.575891 -1688.462312
83438    gdb_83439                OC1C2OCC12C1CN1       3.06021    1.261920    1.108440   0.8154   71.33 -0.2395  0.0536  0.2931  1139.5394  0.147976 -438.995544 -438.987434 -438.986490 -439.028735  30.855 -1693.920385 -1704.829001 -1714.904913 -1571.614488
83439    gdb_83440                OC1C2OCC12C1CO1       3.10183    1.285070    1.122480   1.9927   67.94 -0.2411  0.0509  0.2920  1111.1145  0.135217 -458.878794 -458.870837 -458.869893 -458.911638  30.041 -1632.929648 -1643.045720 -1652.528636 -1517.143570
83440    gdb_83441                OC1C2OCC12N1CC1       3.16910    1.332070    1.129810   2.3793   71.70 -0.2211  0.0563  0.2773  1112.6899  0.147039 -438.988640 -438.980554 -438.979610 -439.021402  31.070 -1689.588063 -1700.511739 -1710.587651 -1567.012965
83441    gdb_83442                 CC1C2CCC12CC#C       2.72486    1.160840    1.021260   0.6609   88.11 -0.2457  0.0530  0.2987  1286.1803  0.181347 -349.896955 -349.887654 -349.886710 -349.931104  35.628 -2053.668157 -2066.496951 -2078.351851 -1912.727126
83442    gdb_83443                 CC1C2CCC12CC#N       2.74444    1.162830    1.020160   4.0195   83.16 -0.2648  0.0332  0.2980  1259.9095  0.171239 -366.006037 -365.997141 -365.996197 -366.039970  33.467 -1973.513922 -1985.707677 -1996.969581 -1838.814723
83443    gdb_83444                 CC1C2COC12CC#C       2.86891    1.207920    1.036640   1.2259   80.59 -0.2340  0.0483  0.2823  1228.7154  0.157191 -385.816190 -385.807111 -385.806166 -385.850195  34.095 -1866.654160 -1877.844528 -1888.512808 -1738.737705
83444    gdb_83445                 CC1C2COC12CC#N       2.81683    1.218300    1.058960   5.0251   76.12 -0.2500  0.0267  0.2767  1195.8452  0.146971 -401.922487 -401.913774 -401.912830 -401.956382  31.999 -1784.752313 -1795.283169 -1805.359081 -1663.144206
83445    gdb_83446                 CC1C2OCC12CC#C       2.83518    1.155440    1.019240   1.3092   80.55 -0.2337  0.0452  0.2789  1247.6328  0.157272 -385.811608 -385.802533 -385.801589 -385.845740  34.009 -1863.778914 -1874.971792 -1885.640700 -1735.942153
83446    gdb_83447                 CC1C2OCC12CC#N       2.85778    1.156880    1.015520   3.0095   75.76 -0.2486  0.0246  0.2732  1222.5410  0.147026 -401.919697 -401.910986 -401.910042 -401.953671  31.917 -1783.001563 -1793.533674 -1803.609586 -1661.443029
83447    gdb_83448                 CC1N2CCC12CC#N       3.54515    1.116460    0.988730   4.5955   79.36 -0.2404  0.0328  0.2732  1243.9461  0.159467 -382.044924 -382.036166 -382.035221 -382.078598  32.713 -1849.311694 -1860.702864 -1871.371145 -1720.827343
83448    gdb_83449                 CN1C2CCC12CC#N       2.90148    1.187460    1.059940   4.1720   79.92 -0.2485  0.0317  0.2802  1211.5004  0.159161 -382.041502 -382.032705 -382.031761 -382.075414  32.703 -1847.164358 -1858.531056 -1869.199964 -1718.829355
83449    gdb_83450                 OC1C2CCC12CC#C       2.87838    1.154830    1.039470   1.8730   81.15 -0.2434  0.0524  0.2958  1234.9259  0.157827 -385.821481 -385.812477 -385.811533 -385.855333  34.339 -1869.974310 -1881.211741 -1891.880649 -1741.961846
83450    gdb_83451                 OC1C2CCC12CC#N       2.89731    1.164370    1.039760   3.0765   75.92 -0.2600  0.0278  0.2878  1204.0062  0.147747 -401.931083 -401.922500 -401.921555 -401.964762  32.120 -1790.146380 -1800.758812 -1810.834097 -1668.402731
83451    gdb_83452                 OC1C2CNC12CC#N       2.95464    1.181520    1.068640   4.9552   72.36 -0.2388  0.0202  0.2589  1169.1055  0.136512 -417.964579 -417.956284 -417.955340 -417.997977  31.120 -1662.561250 -1672.465225 -1681.948141 -1547.018645
83452    gdb_83453                 OC1C2COC12CC#C       3.03923    1.205130    1.053680   1.6045   72.88 -0.2376  0.0416  0.2792  1173.3152  0.134117 -421.739658 -421.731105 -421.730161 -421.773048  32.413 -1682.296408 -1692.039113 -1701.522029 -1567.108974
83453    gdb_83454                 OC1C2COC12CC#N       3.05243    1.208620    1.056120   3.3899   68.12 -0.2519  0.0208  0.2727  1146.2768  0.123735 -437.846464 -437.838241 -437.837297 -437.879781  30.402 -1600.713963 -1609.774566 -1618.664486 -1491.858094
83454    gdb_83455                 OC1C2OCC12CC#C       3.02388    1.138190    1.033350   1.6470   73.19 -0.2381  0.0398  0.2778  1200.5814  0.134068 -421.734586 -421.725991 -421.725047 -421.768232  32.386 -1679.113683 -1688.830032 -1698.312948 -1564.086890
83455    gdb_83456                 OC1C2OCC12CC#N       3.05470    1.134590    1.026860   4.0413   68.41 -0.2528  0.0194  0.2722  1178.2532  0.123737 -437.841890 -437.833641 -437.832697 -437.875378  30.357 -1597.843737 -1606.888024 -1615.777944 -1489.095172
83456    gdb_83457                 CC1C2CCC12CC=O       2.81578    1.061230    0.944340   2.7695   83.73 -0.2383 -0.0198  0.2186  1343.2859  0.181228 -387.075644 -387.066323 -387.065379 -387.110509  34.456 -2029.121260 -2041.936876 -2053.791776 -1888.373501
83457    gdb_83458                 CC1C2CCC12NC=O       2.72391    1.335950    1.079560   3.4221   80.67 -0.2378  0.0277  0.2655  1187.7791  0.171161 -403.148536 -403.139631 -403.138687 -403.182343  33.540 -1926.257475 -1938.444954 -1949.706859 -1791.223185
83458    gdb_83459                 CC1C2CCC12OC=N       3.00181    1.114390    0.955790   3.3496   81.90 -0.2525  0.0239  0.2764  1309.9185  0.170207 -403.116529 -403.107452 -403.106508 -403.150791  33.705 -1906.172794 -1918.252342 -1929.514246 -1771.424022
83459    gdb_83460                 CC1C2CCC12OC=O       3.01121    1.110750    0.951050   4.0010   76.86 -0.2617  0.0054  0.2671  1286.9212  0.158022 -423.019696 -423.010822 -423.009878 -423.053656  32.697 -1857.680154 -1868.998533 -1879.667441 -1729.479437
83460    gdb_83461                 CC1C2COC12CC=O       2.88037    1.119780    0.974890   3.1424   76.33 -0.2374 -0.0230  0.2144  1274.9972  0.157122 -422.993539 -422.984424 -422.983480 -423.028426  32.956 -1841.266401 -1852.433551 -1863.102459 -1713.647385
83461    gdb_83462                 CC1C2OCC12CC=O       2.95049    1.050730    0.937070   2.2163   76.36 -0.2364 -0.0277  0.2088  1308.5477  0.157178 -422.989991 -422.980925 -422.979981 -423.024709  32.843 -1839.039999 -1850.237897 -1860.906805 -1711.314934
83462    gdb_83463                 CC1C2OCC12NC=O       2.81119    1.336670    1.080830   2.9620   73.14 -0.2332  0.0188  0.2520  1145.8476  0.146877 -439.062112 -439.053389 -439.052444 -439.095946  32.024 -1735.692404 -1746.216357 -1756.291642 -1613.789996
83463    gdb_83464                 CC1C2OCC12OC=N       3.14661    1.108220    0.950110   2.9004   74.43 -0.2433  0.0141  0.2574  1272.0727  0.146040 -439.028667 -439.019833 -439.018889 -439.062747  32.141 -1714.705366 -1725.159665 -1735.235577 -1592.957324
83464    gdb_83465                 CC1C2OCC12OC=O       3.15539    1.103310    0.945410   2.7004   69.52 -0.2512 -0.0053  0.2459  1249.4397  0.133793 -458.931289 -458.922637 -458.921693 -458.965129  31.155 -1665.870733 -1675.550686 -1685.033602 -1550.709653
83465    gdb_83466                 CC1N2CCC12CC=O       3.54121    1.028260    0.932510   2.9728   79.72 -0.2295 -0.0229  0.2066  1320.3721  0.169623 -403.114835 -403.105681 -403.104737 -403.149554  33.630 -1905.109794 -1917.141024 -1928.402928 -1770.647793
83466    gdb_83467                 CN1C2CCC12CC=O       2.96404    1.088420    0.975150   2.7798   80.49 -0.2381 -0.0216  0.2165  1293.9762  0.169313 -403.111152 -403.101996 -403.101052 -403.145886  33.613 -1902.798678 -1914.828653 -1926.090557 -1768.346090
83467    gdb_83468                 OC1C2CCC12CC=O       2.98312    1.056520    0.955340   3.8697   76.52 -0.2383 -0.0202  0.2181  1291.7134  0.157733 -423.000464 -422.991444 -422.990500 -423.035054  33.165 -1845.611901 -1856.838664 -1867.507572 -1717.806515
83468    gdb_83469                 OC1C2CCC12NC=O       2.85744    1.374730    1.132750   3.5914   73.26 -0.2468  0.0188  0.2657  1113.6889  0.147991 -439.075608 -439.067147 -439.066202 -439.108944  31.883 -1744.161266 -1754.849626 -1764.924911 -1621.946358
83469    gdb_83470                 OC1C2CCC12OC=N       3.17404    1.117220    0.973290   3.5125   74.74 -0.2517  0.0228  0.2746  1253.1706  0.146754 -439.041322 -439.032571 -439.031627 -439.075229  32.369 -1722.646492 -1733.152875 -1743.228787 -1600.789892
83470    gdb_83471                 OC1C2CCC12OC=O       3.18741    1.112780    0.968230   4.4865   69.78 -0.2615  0.0039  0.2654  1230.6029  0.134555 -458.944164 -458.935626 -458.934681 -458.977721  31.360 -1673.949911 -1683.701401 -1693.183689 -1558.611247
83471    gdb_83472                 OC1C2COC12CC=O       3.06285    1.104400    0.983580   3.2932   68.86 -0.2451 -0.0292  0.2159  1228.1108  0.133754 -458.916640 -458.907947 -458.907003 -458.951157  31.436 -1656.678353 -1666.332579 -1675.815495 -1541.942098
83472    gdb_83473                 OC1C2NCC12OC=N       3.34254    1.100770    0.961130   2.0817   70.71 -0.2394  0.0179  0.2572  1237.9008  0.135796 -455.074302 -455.065919 -455.064975 -455.107813  31.195 -1594.737567 -1604.585694 -1614.068610 -1479.009848
83473    gdb_83474                 OC1C2NCC12OC=O       3.35520    1.095030    0.955860   3.7089   65.81 -0.2458 -0.0017  0.2441  1215.7976  0.123521 -474.976798 -474.968595 -474.967651 -475.010059  30.227 -1545.823868 -1554.896393 -1563.786313 -1436.676835
83474    gdb_83475                 OC1C2OCC12CC=O       3.16071    1.039180    0.944950   2.1626   68.75 -0.2442 -0.0305  0.2137  1259.6618  0.133866 -458.913331 -458.904696 -458.903752 -458.947700  31.301 -1654.601926 -1664.292547 -1673.775463 -1539.772799
83475    gdb_83476                 OC1C2OCC12NC=O       3.42247    1.231710    1.058490   2.8541   65.39 -0.2373  0.0118  0.2491  1120.5554  0.123703 -474.985781 -474.977525 -474.976581 -475.019142  30.426 -1551.460782 -1560.500049 -1569.389969 -1442.376500
83476    gdb_83477                 OC1C2OCC12OC=N       3.37631    1.100330    0.959240   1.6743   66.91 -0.2475  0.0108  0.2583  1221.5551  0.122772 -474.951569 -474.943192 -474.942248 -474.985155  30.583 -1529.992444 -1538.955782 -1547.845702 -1421.049351
83477    gdb_83478                 OC1C2OCC12OC=O       3.38747    1.094720    0.953810   2.4567   62.09 -0.2572 -0.0089  0.2483  1199.5283  0.110493 -494.853762 -494.845561 -494.844617 -494.887102  29.618 -1480.888610 -1489.073837 -1497.370761 -1378.528714
83478    gdb_83479               CC1C2CC(=O)C1CO2       2.11420    1.916290    1.477640   2.4176   73.89 -0.2392 -0.0168  0.2224   990.6440  0.160801 -423.057935 -423.050323 -423.049379 -423.089792  30.263 -1881.675470 -1893.785766 -1904.454674 -1752.155103
83479    gdb_83480               CC1C2CCC1C(=N)O2       2.82834    1.500410    1.442300   3.2802   79.05 -0.2498  0.0358  0.2856  1033.4649  0.174248 -403.185799 -403.178269 -403.177324 -403.217432  30.590 -1949.640343 -1962.690647 -1973.951924 -1813.241849
83480    gdb_83481               CC1C2CCC1C(=O)C2       2.67882    1.462230    1.408390   3.0741   80.97 -0.2291 -0.0069  0.2222  1064.8479  0.185222 -387.139394 -387.131622 -387.130678 -387.171295  31.599 -2069.124959 -2082.912587 -2094.767487 -1926.517263
83481    gdb_83482               CC1C2CCC1C(=O)N2       2.84304    1.471520    1.428100   3.9002   77.63 -0.2310  0.0347  0.2656  1035.1152  0.174372 -403.206730 -403.199114 -403.198170 -403.238391  30.979 -1962.774733 -1975.771072 -1987.032976 -1826.393810
83482    gdb_83483               CC1C2CCC1C(=O)O2       2.84786    1.502350    1.443770   4.5526   73.68 -0.2562  0.0190  0.2752  1013.2380  0.162114 -423.087753 -423.080370 -423.079426 -423.119311  29.623 -1900.386534 -1912.640529 -1923.309437 -1770.678541
83483    gdb_83484                 CC1C2CCN1CC2=O       2.80061    1.485630    1.445240   2.4361   77.30 -0.2151 -0.0126  0.2025  1029.7011  0.173619 -403.169903 -403.162288 -403.161344 -403.201673  30.773 -1939.665460 -1952.662426 -1963.924330 -1803.352934
83484    gdb_83485               CC1C2CNC1C(=N)O2       2.92722    1.516120    1.461590   2.5948   76.05 -0.2290  0.0303  0.2593  1006.2129  0.162905 -419.224079 -419.216632 -419.215688 -419.255665  29.930 -1825.057216 -1837.270423 -1847.939331 -1695.006603
83485    gdb_83486               CC1C2CNC1C(=O)O2       2.94909    1.517340    1.462710   3.6425   70.68 -0.2318  0.0130  0.2448   986.2585  0.150765 -439.125381 -439.118083 -439.117138 -439.156894  28.973 -1775.394271 -1786.812425 -1796.887709 -1652.035414
83486    gdb_83487               CC1C2COC1C(=N)O2       2.96679    1.528030    1.472880   3.5470   72.53 -0.2538  0.0203  0.2740   987.9314  0.149880 -439.100439 -439.093092 -439.092147 -439.131990  29.161 -1759.742941 -1771.130347 -1781.205632 -1636.407930
83487    gdb_83488               CC1C2COC1C(=O)C2       2.80209    1.492550    1.433310   3.6619   74.46 -0.2272 -0.0186  0.2085  1019.7836  0.160808 -423.055828 -423.048189 -423.047245 -423.087724  30.236 -1880.353309 -1892.446662 -1903.115570 -1750.857414
83488    gdb_83489               CC1C2COC1C(=O)N2       2.98628    1.498110    1.456000   4.3663   71.11 -0.2310  0.0198  0.2508   990.2823  0.150116 -439.121295 -439.113890 -439.112946 -439.152834  29.515 -1772.830269 -1784.181279 -1794.257191 -1649.487728
83489    gdb_83490               CC1C2COC1C(=O)O2       2.98885    1.528360    1.472650   4.5273   67.13 -0.2512  0.0026  0.2537   968.6481  0.137738 -459.001173 -458.993967 -458.993023 -459.032662  28.209 -1709.723572 -1720.310903 -1729.793819 -1593.087219
83490    gdb_83491               CC1C2OCC1C(=N)O2       2.98665    1.529510    1.460600   2.5906   71.81 -0.2614  0.0253  0.2867   987.9891  0.150212 -439.110462 -439.103173 -439.102228 -439.141984  29.002 -1766.032464 -1777.456266 -1787.531550 -1642.679255
83491    gdb_83492               CC1C2OCC1C(=O)O2       3.00577    1.531220    1.461330   4.1079   66.53 -0.2673  0.0072  0.2744   968.2835  0.138059 -459.011284 -459.004142 -459.003198 -459.042724  28.049 -1716.068315 -1726.695808 -1736.178724 -1599.401214
83492    gdb_83493               CN1C2CCC1C(=O)C2       2.71202    1.515700    1.465780   3.2994   77.71 -0.2199 -0.0091  0.2108  1026.0099  0.173279 -403.172743 -403.165079 -403.164135 -403.204570  30.883 -1941.447585 -1954.413804 -1965.675708 -1805.170828
83493    gdb_83494               OC1C2CC(=O)C1CO2       2.18999    1.939300    1.517020   3.3337   66.87 -0.2387 -0.0141  0.2246   936.4852  0.137232 -458.981965 -458.974644 -458.973700 -459.013539  29.024 -1697.670379 -1708.185547 -1717.668463 -1581.087364
83494    gdb_83495               OC1C2CCC1C(=N)O2       2.91981    1.520760    1.473120   3.4616   72.07 -0.2512  0.0317  0.2829   977.6111  0.150646 -439.110650 -439.103375 -439.102431 -439.142035  29.401 -1766.150436 -1777.583022 -1787.658934 -1642.711258
83495    gdb_83496               OC1C2CCC1C(=O)C2       2.73185    1.475110    1.426050   2.8543   73.55 -0.2345 -0.0158  0.2187  1013.7288  0.161407 -423.063687 -423.056057 -423.055112 -423.095536  30.605 -1885.284902 -1897.383903 -1908.052184 -1755.759514
83496    gdb_83497               OC1C2CCC1C(=O)N2       2.92797    1.494390    1.456190   4.2668   70.82 -0.2369  0.0323  0.2692   979.3918  0.150808 -439.133073 -439.125717 -439.124773 -439.164489  29.782 -1780.221070 -1791.602828 -1801.678740 -1656.801345
83497    gdb_83498               OC1C2CCC1C(=O)O2       2.93777    1.522620    1.475090   4.3567   66.86 -0.2606  0.0148  0.2754   957.5579  0.138511 -459.012697 -459.005568 -459.004624 -459.044013  28.426 -1716.954985 -1727.590635 -1737.073551 -1600.210073
83498    gdb_83499               OC1C2CNC1C(=N)O2       3.01548    1.535110    1.491760   2.1516   68.63 -0.2432  0.0192  0.2624   950.4396  0.139863 -455.150332 -455.143422 -455.142478 -455.181408  28.184 -1642.447077 -1653.219524 -1662.702440 -1525.191372
83499    gdb_83500               OC1C2CNC1C(=O)O2       3.03164    1.535830    1.491840   2.9642   63.37 -0.2431  0.0015  0.2446   931.2874  0.127681 -475.051227 -475.044449 -475.043504 -475.082243  27.263 -1592.528736 -1602.495461 -1611.384754 -1481.972945
83500    gdb_83501               OC1C2COC1C(=N)N2       3.02924    1.523420    1.484740   3.3620   69.13 -0.2358  0.0192  0.2550   954.8115  0.139085 -455.143949 -455.136881 -455.135937 -455.175065  28.892 -1638.441687 -1649.114987 -1658.597903 -1521.211083
83501    gdb_83502               OC1C2COC1C(=N)O2       3.05303    1.545110    1.502580   2.3501   65.16 -0.2593  0.0084  0.2676   933.2733  0.126638 -475.024935 -475.018051 -475.017106 -475.056025  27.638 -1576.030269 -1585.930479 -1594.819771 -1465.520914
83502    gdb_83503               OC1C2COC1C(=O)C2       2.88213    1.507800    1.457110   2.5767   66.98 -0.2354 -0.0313  0.2041   965.8987  0.137540 -458.980161 -458.972922 -458.971978 -459.011672  28.817 -1696.538352 -1707.104977 -1716.587893 -1579.915805
83503    gdb_83504               OC1C2COC1C(=O)N2       3.05882    1.516880    1.479960   3.4215   63.83 -0.2408  0.0110  0.2519   936.8372  0.126789 -475.047316 -475.040318 -475.039374 -475.078467  28.097 -1590.074548 -1599.903221 -1608.793141 -1479.603471
83504    gdb_83505               OC1C2COC1C(=O)O2       3.06992    1.545270    1.501640   3.2734   59.90 -0.2593 -0.0096  0.2497   914.5847  0.114527 -494.925155 -494.918416 -494.917472 -494.956176  26.671 -1525.688360 -1534.791005 -1543.087929 -1421.873271
83505    gdb_83506               OC1C2OCC1C(=N)O2       3.09252    1.544210    1.484550   1.5656   64.53 -0.2637  0.0154  0.2792   934.1584  0.126836 -475.034971 -475.028109 -475.027165 -475.066058  27.568 -1582.327949 -1592.241964 -1601.131884 -1471.816712
83506    gdb_83507               OC1C2OCC1C(=O)O2       3.11024    1.546110    1.485660   2.9967   59.39 -0.2707 -0.0030  0.2678   914.5515  0.114661 -494.935708 -494.928982 -494.928038 -494.966729  26.632 -1532.310462 -1541.421265 -1549.718189 -1428.495373
83507    gdb_83508                 CC1=CC2CCC1C2O       2.14661    1.785470    1.398210   1.8258   82.67 -0.2344  0.0184  0.2528  1061.2463  0.184976 -387.109367 -387.101426 -387.100481 -387.141254  32.519 -2050.282746 -2063.964325 -2075.818597 -1907.666266
83508    gdb_83509                 CC1=CC2COC1C2O       2.20755    1.833470    1.424260   1.8690   75.84 -0.2316  0.0040  0.2356  1014.1934  0.160700 -423.025606 -423.017880 -423.016936 -423.057374  31.097 -1861.388732 -1873.427492 -1884.096400 -1731.812516
83509    gdb_83510                 CC1=CC2OCC1C2O       2.21368    1.826360    1.416290   2.2207   75.55 -0.2313  0.0030  0.2343  1014.1775  0.160687 -423.025644 -423.017931 -423.016987 -423.057394  31.092 -1861.412577 -1873.459495 -1884.128403 -1731.825066
83510    gdb_83511               CC1C2CCC1C(C)=C2       2.77726    1.397200    1.343200   0.2589   90.15 -0.2209  0.0332  0.2541  1140.1761  0.208099 -351.181132 -351.172764 -351.171820 -351.213400  34.065 -2231.649162 -2246.840528 -2259.881420 -2076.156825
83511    gdb_83512               CC1C2COC1C(C)=C2       2.91713    1.422430    1.372050   1.3361   83.25 -0.2307  0.0196  0.2502  1093.1674  0.183842 -387.100585 -387.092391 -387.091446 -387.132805  32.658 -2044.771962 -2058.294781 -2070.149053 -1902.364442
83512    gdb_83513               CC1C2OCC1C(C)=C2       2.93655    1.417120    1.357730   1.7589   82.98 -0.2299  0.0187  0.2485  1094.8302  0.183784 -387.100644 -387.092447 -387.091503 -387.132867  32.672 -2044.808985 -2058.329921 -2070.184821 -1902.403348
83513    gdb_83514                 NC1=NC2COC1C2O       2.23192    1.947870    1.495600   2.5428   68.59 -0.2252  0.0244  0.2497   945.5461  0.138418 -455.139387 -455.131907 -455.130963 -455.170815  30.059 -1635.578991 -1645.993758 -1655.476674 -1518.544170
83514    gdb_83515                CC1C2CCC1C1CC21       2.64044    1.679500    1.517190   0.1030   87.26 -0.2569  0.0878  0.3446  1033.9676  0.210086 -351.162962 -351.155574 -351.154630 -351.194098  31.869 -2220.247324 -2236.053648 -2249.094540 -2064.044646
83515    gdb_83516                CC1C2CCC1C1OC21       2.64627    1.729740    1.552760   1.8487   79.51 -0.2530  0.0821  0.3350   985.4019  0.185917 -387.090586 -387.083425 -387.082481 -387.121610  30.292 -2038.497499 -2052.668535 -2064.523435 -1895.339479
83516    gdb_83517                CC1C2COC1C1CC21       2.78310    1.713680    1.544890   1.4708   80.21 -0.2376  0.0941  0.3317   986.3393  0.185994 -387.082944 -387.075772 -387.074827 -387.113977  30.369 -2033.702076 -2047.866209 -2059.720481 -1890.549703
83517    gdb_83518                CC1C2COC1C1NC21       2.78068    1.749690    1.567750   1.4763   76.67 -0.2342  0.0812  0.3154   959.4154  0.174490 -403.124791 -403.117734 -403.116790 -403.155777  29.587 -1911.357273 -1924.704390 -1935.966294 -1774.552781
83518    gdb_83519                CC1C2COC1C1OC21       2.78435    1.765980    1.580160   1.1685   72.48 -0.2459  0.0881  0.3339   938.7015  0.161684 -423.008306 -423.001333 -423.000389 -423.039268  28.852 -1850.532826 -1863.044101 -1873.713009 -1720.450838
83519    gdb_83520                CC1C2OCC1N1CC21       2.85048    1.749750    1.574270   1.8827   76.95 -0.2335  0.0937  0.3272   956.8295  0.174201 -403.118997 -403.111950 -403.111006 -403.149957  29.544 -1907.721486 -1921.074878 -1932.336782 -1770.900679
83520    gdb_83521                CN1C2CCC1C1NC21       2.37464    2.007890    1.623360   1.7333   81.14 -0.1930  0.0825  0.2755   959.7262  0.186431 -383.237277 -383.229956 -383.229011 -383.268536  30.535 -1969.672312 -1983.742319 -1995.596592 -1826.301566
83521    gdb_83522                CN1C2CCC1C1OC21       2.42912    2.009380    1.647190   1.5097   76.96 -0.2026  0.0940  0.2966   936.4536  0.173709 -403.122780 -403.115586 -403.114642 -403.153936  29.725 -1910.095353 -1923.356501 -1934.618405 -1773.397537
83522    gdb_83523                OC1C2CCC1C1CC21       2.70828    1.697810    1.544270   1.7057   79.70 -0.2496  0.0669  0.3165   981.9570  0.186583 -387.087976 -387.080797 -387.079853 -387.118934  30.762 -2036.859701 -2051.019442 -2062.874342 -1893.660265
83523    gdb_83524                OC1C2CCC1C1NC21       2.76668    1.721260    1.579410   1.5844   76.45 -0.2278  0.0765  0.3042   951.6403  0.175115 -403.131638 -403.124600 -403.123656 -403.162496  29.936 -1915.653828 -1929.012867 -1940.274771 -1778.769014
83524    gdb_83525                OC1C2CCC1C1OC21       2.76797    1.739130    1.592920   1.4033   72.32 -0.2511  0.0716  0.3227   930.5319  0.162350 -423.016191 -423.009247 -423.008303 -423.047024  29.162 -1855.480735 -1868.010207 -1878.679115 -1725.317798
83525    gdb_83526                OC1C2CCC1N1CC21       2.76816    1.736080    1.575090   1.0948   76.36 -0.2223  0.0631  0.2853   951.9152  0.174655 -403.124158 -403.117071 -403.116127 -403.155070  30.020 -1910.960060 -1924.288351 -1935.550255 -1774.109133
83526    gdb_83527                OC1C2COC1C1CC21       2.89368    1.728020    1.581580   1.7034   72.64 -0.2470  0.0856  0.3326   931.7152  0.162960 -423.009408 -423.002727 -423.001783 -423.039952  28.764 -1851.224341 -1863.918848 -1874.587756 -1720.880054
83527    gdb_83528                OC1C2COC1C1NC21       2.89440    1.763090    1.605520   2.6804   69.07 -0.2421  0.0706  0.3127   905.0540  0.151389 -439.050466 -439.043890 -439.042945 -439.080965  28.031 -1728.384434 -1740.255649 -1750.330934 -1604.389283
83528    gdb_83529                OC1C2COC1C1OC21       2.89533    1.780710    1.618470   1.9023   65.02 -0.2551  0.0719  0.3270   884.6072  0.138532 -458.933390 -458.926886 -458.925942 -458.963883  27.311 -1667.189129 -1678.216972 -1687.699888 -1549.927777
83529    gdb_83530                OC1C2OCC1N1CC21       2.96073    1.765850    1.611780   0.9611   69.29 -0.2305  0.0795  0.3100   902.6089  0.151053 -439.044064 -439.037498 -439.036554 -439.074527  27.990 -1724.367122 -1736.244612 -1746.320524 -1600.349380
83530    gdb_83531                CC1(C)C2CCC1C2O       2.11526    1.880280    1.292880   1.3706   84.94 -0.2499  0.0759  0.3258  1099.3417  0.206840 -388.276493 -388.267733 -388.266789 -388.308899  35.920 -2154.813195 -2169.757950 -2182.798842 -1999.151430
83531    gdb_83532                CC1(C)C2COC1C2O       2.19042    1.916000    1.307440   0.7977   77.80 -0.2304  0.0649  0.2954  1053.7226  0.182519 -424.193679 -424.185085 -424.184141 -424.225994  34.565 -1966.513432 -1979.784620 -1991.639520 -1823.909502
83532    gdb_83533                CC1(O)C2CCC1C2O       2.16973    1.928880    1.327490   2.8159   77.38 -0.2327  0.0615  0.2943  1044.1921  0.183696 -424.214239 -424.206081 -424.205136 -424.246007  34.123 -1979.415017 -1992.959799 -2004.814071 -1836.467839
83533    gdb_83534                CC1(O)C2COC1C2O       2.24920    1.963160    1.342070   2.4561   70.33 -0.2242  0.0527  0.2769   999.1126  0.159366 -460.129404 -460.121403 -460.120459 -460.161149  32.738 -1789.847058 -1801.712626 -1812.381534 -1660.000386
83534    gdb_83535                CC1C2CCC1C2(C)C       2.55129    1.541660    1.239990   0.0979   92.05 -0.2734  0.0832  0.3566  1174.9405  0.230208 -352.354334 -352.345154 -352.344210 -352.387303  37.272 -2339.992356 -2356.451290 -2370.678174 -2171.568941
83535    gdb_83536                CC1C2CCC1C2(C)O       2.60881    1.573580    1.268100   1.3872   84.90 -0.2513  0.0721  0.3234  1120.2813  0.206675 -388.288845 -388.280007 -388.279062 -388.321303  36.081 -2162.564186 -2177.459995 -2190.500260 -2006.935052
83536    gdb_83537                CC1C2COC1C2(C)C       2.66355    1.578690    1.262230   1.5648   84.98 -0.2343  0.0868  0.3211  1126.0936  0.206215 -388.274740 -388.265845 -388.264901 -388.307402  35.730 -2153.713172 -2168.573213 -2181.614105 -1998.212049
83537    gdb_83538                CC1C2COC1C2(C)O       2.72891    1.603370    1.287430   1.6493   77.40 -0.2393  0.0766  0.3159  1073.2672  0.183052 -424.209967 -424.201546 -424.200602 -424.242198  34.074 -1976.734299 -1990.114046 -2001.968946 -1834.077658
83538    gdb_83539                CC1C2CCC1C21CC1       2.95275    1.449490    1.261330   0.1520   89.63 -0.2633  0.0909  0.3541  1134.3955  0.207857 -351.135388 -351.127259 -351.126315 -351.167416  33.598 -2202.944391 -2218.285731 -2231.326623 -2047.301451
83539    gdb_83540                CC1C2CCC1C21CO1       3.07876    1.456920    1.282040   1.8242   81.91 -0.2520  0.0835  0.3355  1086.2040  0.184182 -387.062383 -387.054528 -387.053584 -387.094256  31.863 -2020.799863 -2034.535408 -2046.390308 -1878.174598
83540    gdb_83541                CC1C2COC1C21CC1       3.12054    1.467010    1.275350   1.5956   82.74 -0.2328  0.0921  0.3249  1091.0079  0.183724 -387.052262 -387.044342 -387.043398 -387.084200  32.115 -2014.448845 -2028.143601 -2039.998501 -1871.864367
83541    gdb_83542                CC1C2COC1C21CN1       3.18600    1.472970    1.286170   2.8639   78.95 -0.2292  0.0781  0.3073  1065.0284  0.172560 -403.092936 -403.085193 -403.084249 -403.124737  31.168 -1891.367974 -1904.284620 -1915.546524 -1755.074902
83542    gdb_83543                CC1C2COC1C21CO1       3.25040    1.474380    1.294660   2.8136   75.02 -0.2353  0.0761  0.3114  1044.3940  0.159916 -422.976415 -422.968771 -422.967827 -423.008185  30.404 -1830.520937 -1842.611153 -1853.280061 -1700.945976
83543    gdb_83544                CN1C2CCC1C21CN1       2.24921    1.934650    1.359590   1.4575   82.55 -0.2112  0.0751  0.2863  1040.4614  0.184697 -383.205505 -383.197621 -383.196677 -383.237326  32.021 -1949.735096 -1963.451816 -1975.306716 -1806.717010
83544    gdb_83545                CN1C2CCC1C21CO1       2.27315    1.941840    1.368280   1.4896   78.74 -0.2186  0.0816  0.3002  1021.1784  0.172006 -403.090023 -403.082226 -403.081282 -403.121835  31.270 -1889.540041 -1902.422800 -1913.684704 -1753.253871
83545    gdb_83546                OC1C2CCC1C21CC1       3.01119    1.467720    1.278730   1.4870   81.80 -0.2502  0.0667  0.3169  1078.4006  0.184253 -387.063499 -387.055563 -387.054619 -387.095395  32.480 -2021.500163 -2035.184879 -2047.039780 -1878.889330
83546    gdb_83547                OC1C2CCC1C21CN1       3.08305    1.472730    1.291050   1.2296   78.01 -0.2397  0.0604  0.3001  1051.4013  0.173242 -403.105223 -403.097485 -403.096541 -403.136965  31.482 -1899.078177 -1911.997960 -1923.259864 -1762.748082
83547    gdb_83548                OC1C2CCC1C21CO1       3.14969    1.473030    1.299180   0.1938   74.17 -0.2479  0.0581  0.3060  1030.7307  0.160584 -422.988390 -422.980761 -422.979817 -423.020084  30.716 -1838.035357 -1850.134985 -1860.803893 -1708.412705
83548    gdb_83549                OC1C2COC1C21CC1       3.23057    1.481900    1.298760   1.6978   74.91 -0.2399  0.0770  0.3170  1032.6054  0.160788 -422.981454 -422.974064 -422.973120 -423.012889  30.377 -1833.682954 -1845.932558 -1856.601466 -1703.897778
83549    gdb_83550                OC1C2COC1C21CN1       3.30337    1.487130    1.309610   2.0941   71.19 -0.2359  0.0667  0.3026  1006.9832  0.149571 -439.021105 -439.013883 -439.012939 -439.052420  29.450 -1709.960142 -1721.425987 -1731.501899 -1586.477039
83550    gdb_83551                OC1C2COC1C21CO1       3.37262    1.488140    1.318030   1.5677   67.33 -0.2412  0.0586  0.2998   986.5684  0.136879 -458.903460 -458.896339 -458.895394 -458.934736  28.700 -1648.407785 -1659.048455 -1668.530743 -1531.637772
83551    gdb_83552                 CC1C2CCC1C2C#C       2.86203    1.335950    1.141700   0.7964   88.80 -0.2474  0.0552  0.3026  1174.3076  0.183742 -349.917798 -349.909528 -349.908584 -349.950106  33.538 -2066.747327 -2080.223083 -2092.077983 -1924.651052
83552    gdb_83553                 CC1C2CCC1C2C#N       2.86082    1.348220    1.150850   4.2854   83.14 -0.2950  0.0360  0.3310  1143.9927  0.173615 -366.026869 -366.018977 -366.018032 -366.059006  31.369 -1986.586190 -1999.409964 -2010.671240 -1850.759984
83553    gdb_83554                 CC1C2CCN1C2C#N       2.97605    1.378580    1.185800   4.7160   79.58 -0.2489  0.0192  0.2680  1105.8661  0.161864 -382.051655 -382.043932 -382.042988 -382.083617  30.585 -1853.535457 -1865.576099 -1876.245007 -1723.976811
83554    gdb_83555                 CC1C2COC1C2C#C       3.00662    1.353230    1.153260   1.2692   81.75 -0.2361  0.0466  0.2827  1127.9565  0.159415 -385.835114 -385.827026 -385.826082 -385.867380  32.127 -1878.529140 -1890.341370 -1901.010278 -1749.521447
83555    gdb_83556                 CC1C2COC1C2C#N       3.00597    1.365650    1.162640   3.3548   76.26 -0.2602  0.0265  0.2867  1097.8543  0.149205 -401.942983 -401.935267 -401.934323 -401.975073  29.999 -1797.613737 -1808.770220 -1818.846132 -1674.872977
83556    gdb_83557                 N#CC1C2CCC1N2C       3.86542    1.260480    1.194940   3.8584   79.47 -0.2378  0.0233  0.2611  1095.8714  0.161613 -382.060360 -382.052592 -382.051648 -382.092361  30.581 -1858.997923 -1871.010327 -1881.679235 -1729.463750
83557    gdb_83558                 OC1C2CCC1C2C#C       2.97164    1.342170    1.157890   1.7692   81.06 -0.2514  0.0510  0.3024  1120.8519  0.160138 -385.845506 -385.837467 -385.836523 -385.877620  32.388 -1885.050214 -1896.893191 -1907.562099 -1755.947140
83558    gdb_83559                 OC1C2CCC1C2C#N       3.03714    1.345310    1.170710   3.5057   75.97 -0.2756  0.0339  0.3095  1088.9930  0.149908 -401.955221 -401.947520 -401.946576 -401.987204  30.256 -1805.293192 -1816.459087 -1826.534999 -1682.485288
83559    gdb_83560                 OC1C2COC1C2C#C       3.18628    1.353900    1.174330   1.1383   73.92 -0.2449  0.0420  0.2869  1071.9682  0.136393 -421.763560 -421.755989 -421.755044 -421.795326  30.431 -1697.295128 -1707.654047 -1717.136335 -1581.088619
83560    gdb_83561                 OC1C2COC1C2C#N       3.18548    1.364570    1.182830   3.5706   68.61 -0.2675  0.0212  0.2887  1043.0688  0.126084 -437.870424 -437.863205 -437.862261 -437.902028  28.356 -1615.749079 -1625.439700 -1634.329620 -1505.818287
83561    gdb_83562                 CC1C2CCC1C2C=O       2.69561    1.402710    1.179650   2.4943   82.69 -0.2468 -0.0216  0.2251  1144.1920  0.183622 -387.093953 -387.085669 -387.084725 -387.126745  32.313 -2040.610322 -2054.076665 -2065.931565 -1898.561737
83562    gdb_83563                 CC1C2CCC1N2C=O       2.97103    1.293000    1.160430   4.2438   80.95 -0.2343  0.0272  0.2615  1154.3928  0.172538 -403.155100 -403.146996 -403.146052 -403.187848  31.418 -1930.376444 -1943.066558 -1954.328462 -1794.677623
83563    gdb_83564                 CC1C2COC1C2C=O       2.80548    1.440670    1.192850   2.1980   75.94 -0.2444 -0.0317  0.2127  1094.5296  0.159381 -423.010466 -423.002308 -423.001364 -423.043493  30.912 -1851.888246 -1863.655922 -1874.324830 -1723.102063
83564    gdb_83565                 OC1C2CCC1C2C=O       2.79699    1.414010    1.199250   3.6831   75.10 -0.2520 -0.0270  0.2249  1089.4604  0.160250 -423.021361 -423.013347 -423.012402 -423.053983  31.060 -1858.724956 -1870.582994 -1881.251274 -1729.684633
83565    gdb_83566                 OC1C2CCC1N2C=O       3.11942    1.298560    1.181310   3.2675   73.82 -0.2388  0.0219  0.2607  1096.2291  0.148963 -439.083928 -439.076075 -439.075131 -439.116402  30.202 -1749.382140 -1760.452027 -1770.527939 -1626.626320
83566    gdb_83567                 OC1C2COC1C2C=O       2.96283    1.451240    1.218210   2.9442   68.39 -0.2509 -0.0380  0.2129  1036.3591  0.136344 -458.938997 -458.931301 -458.930357 -458.972041  29.239 -1670.707572 -1680.987424 -1690.470340 -1555.046996
83567    gdb_83568                 CC1C2CC=CC1CO2       2.11744    1.885420    1.734930   1.4285   81.84 -0.2346  0.0211  0.2558   979.5860  0.185580 -387.112518 -387.104938 -387.103993 -387.143996  31.108 -2052.260027 -2066.168136 -2078.022409 -1909.386895
83568    gdb_83569                 CC1C2CCC1C=CC2       2.40109    1.634920    1.544940   0.2001   88.74 -0.2315  0.0301  0.2616  1055.4483  0.209805 -351.190238 -351.182453 -351.181509 -351.221869  32.527 -2237.363259 -2252.920462 -2265.961354 -2081.471198
83569    gdb_83570                 CC1C2CCC1N=CO2       2.53430    1.707300    1.641490   2.1993   76.96 -0.2426  0.0269  0.2695   970.1847  0.174602 -403.181102 -403.173691 -403.172747 -403.212565  29.977 -1946.692933 -1959.817911 -1971.079815 -1810.187762
83570    gdb_83571                 CC1C2COC1C=CC2       2.52858    1.673030    1.571150   1.6710   81.55 -0.2352  0.0144  0.2496  1006.8632  0.185581 -387.111402 -387.103797 -387.102853 -387.142953  31.090 -2051.559727 -2065.452149 -2077.307049 -1908.732403
83571    gdb_83572                 CC1C2OCC1N=CO2       2.67163    1.748030    1.680820   1.8870   69.89 -0.2527  0.0158  0.2685   922.0662  0.150712 -439.108687 -439.101559 -439.100614 -439.139953  28.311 -1764.918636 -1776.443466 -1786.518751 -1641.404784
83572    gdb_83573                 OC1C2CC=CC1CO2       2.18134    1.906340    1.785050   1.6203   74.57 -0.2425  0.0075  0.2500   926.0629  0.162381 -423.038713 -423.031531 -423.030587 -423.069853  29.619 -1869.613492 -1881.993617 -1892.662525 -1739.643201
83573    gdb_83574                 OC1C2CCC1C=CC2       2.43836    1.658840    1.565320   1.5850   81.38 -0.2338  0.0235  0.2573  1004.9167  0.186158 -387.116103 -387.108450 -387.107506 -387.147706  31.490 -2054.509647 -2068.371948 -2080.226848 -1911.714954
83574    gdb_83575                 OC1C2CCC1N=CO2       2.60820    1.751300    1.662370   2.4456   70.07 -0.2444  0.0220  0.2663   916.5977  0.151002 -439.105398 -439.098227 -439.097283 -439.136647  28.807 -1762.854759 -1774.352606 -1784.428518 -1639.330239
83575    gdb_83576                 OC1C2COC1C=CC2       2.60311    1.705480    1.588480   1.7720   74.19 -0.2442  0.0053  0.2496   953.5568  0.162506 -423.038314 -423.031167 -423.030222 -423.069427  29.554 -1869.363116 -1881.765204 -1892.433485 -1739.375882
83576    gdb_83577                 OC1C2OCC1N=CO2       2.73409    1.791290    1.706420   1.9889   63.02 -0.2541  0.0113  0.2654   869.9513  0.127000 -475.031071 -475.024195 -475.023251 -475.062080  27.158 -1579.880664 -1589.785894 -1598.675814 -1469.320481
83577    gdb_83578                  CC1C2CCC1CCC2       2.34123    1.570810    1.480630   0.0346   90.24 -0.2822  0.0746  0.3568  1109.5934  0.233887 -352.397896 -352.389870 -352.388925 -352.429669  33.892 -2367.327903 -2384.510982 -2398.737239 -2198.153987
83578    gdb_83579                  CC1C2CCC1COC2       2.46701    1.590560    1.522970   1.2738   83.64 -0.2457  0.0781  0.3238  1054.9723  0.209842 -388.316883 -388.309071 -388.308127 -388.348580  32.281 -2180.158284 -2195.697917 -2208.738809 -2024.051615
83579    gdb_83580                  CC1C2CCC1OCC2       2.41829    1.615680    1.530450   1.3623   83.33 -0.2357  0.0738  0.3095  1054.5828  0.209847 -388.317331 -388.309559 -388.308615 -388.348919  32.454 -2180.439408 -2196.004141 -2209.045033 -2024.264340
83580    gdb_83581                  CC1C2CCC1OCO2       2.50588    1.660210    1.586160   1.8783   76.10 -0.2490  0.0723  0.3213  1000.0210  0.185959 -424.242050 -424.234556 -424.233612 -424.273445  30.916 -1996.866670 -2010.828118 -2022.683018 -1853.685431
83581    gdb_83582                  CC1C2COC1CCC2       2.45923    1.607210    1.508560   1.5197   83.51 -0.2381  0.0783  0.3165  1060.9231  0.209645 -388.321989 -388.314103 -388.313159 -388.353763  32.486 -2183.362345 -2198.855542 -2211.896434 -2027.303994
83582    gdb_83583                  CC1C2CCOC1CO2       2.11724    1.861140    1.722060   0.8266   76.44 -0.2413  0.0801  0.3215   979.3093  0.185770 -424.238920 -424.231335 -424.230391 -424.270453  30.961 -1994.902567 -2008.806911 -2020.661811 -1851.807924
83583    gdb_83584                  CC1C2COC1COC2       2.58995    1.624950    1.546510   2.1079   76.89 -0.2391  0.0809  0.3201  1008.8969  0.185594 -424.237991 -424.230354 -424.229410 -424.269619  30.843 -1994.319611 -2008.191325 -2020.046225 -1851.284582
83584    gdb_83585                  CC1C2COC1OCC2       2.54690    1.659050    1.564380   2.3252   76.30 -0.2471  0.0786  0.3258  1004.8952  0.185961 -424.248172 -424.240607 -424.239663 -424.279696  30.837 -2000.708280 -2014.625175 -2026.480075 -1857.607990
83585    gdb_83586                  OC1C2CCC1CCC2       2.37930    1.590800    1.498200   1.6357   82.78 -0.2486  0.0626  0.3111  1058.1817  0.209978 -388.323891 -388.315938 -388.314994 -388.355698  33.005 -2184.555867 -2200.007021 -2213.047913 -2028.518224
83586    gdb_83587                  OC1C2CCC1COC2       2.50705    1.611480    1.542580   0.8250   76.21 -0.2540  0.0641  0.3181  1003.4752  0.185983 -424.242607 -424.234893 -424.233949 -424.274315  31.353 -1997.216192 -2011.039588 -2022.894488 -1854.231364
83587    gdb_83588                  OC1C2CCC1OCC2       2.48045    1.654410    1.552040   0.0959   76.29 -0.2362  0.0715  0.3078   999.2244  0.186229 -424.243765 -424.236235 -424.235291 -424.275139  31.288 -1997.942848 -2011.881705 -2023.736605 -1854.748432
83588    gdb_83589                  OC1C2CCC1OCO2       2.56745    1.703860    1.611250   1.5250   69.07 -0.2463  0.0635  0.3098   944.6968  0.162322 -460.167311 -460.160049 -460.159105 -460.198488  29.773 -1813.634042 -1825.963339 -1836.632247 -1683.430944
83589    gdb_83590                  OC1C2COC1CCC2       2.51502    1.633180    1.524720   1.4380   76.03 -0.2462  0.0746  0.3208  1008.1644  0.186201 -424.248134 -424.240547 -424.239603 -424.279654  31.257 -2000.684435 -2014.587524 -2026.442424 -1857.581635
83590    gdb_83591                  OC1C2CCOC1CO2       2.16235    1.911360    1.780600   1.0491   69.02 -0.2450  0.0771  0.3221   921.6613  0.162646 -460.165902 -460.158804 -460.157859 -460.196982  29.330 -1812.749882 -1825.182090 -1835.850371 -1682.485916
83591    gdb_83592                  OC1C2COC1COC2       2.65577    1.653610    1.564480   0.7418   69.45 -0.2485  0.0784  0.3269   955.3218  0.162273 -460.164083 -460.156819 -460.155875 -460.195369  29.496 -1811.608443 -1823.936485 -1834.605393 -1681.473744
83592    gdb_83593                  OC1C2COC1OCC2       2.60306    1.688890    1.583080   2.0907   68.89 -0.2468  0.0712  0.3180   952.2955  0.162451 -460.172992 -460.165721 -460.164777 -460.204251  29.626 -1817.198921 -1829.522570 -1840.191478 -1687.047279
83593    gdb_83594               CC12CCC1C(O)C2=O       2.24925    1.659710    1.288250   2.0185   75.29 -0.2368 -0.0293  0.2075  1070.2731  0.157817 -423.018884 -423.009865 -423.008920 -423.052600  33.507 -1857.170616 -1868.398007 -1879.066288 -1728.816788
83594    gdb_83595               CC12COC1C(O)C2=O       2.26530    1.760010    1.275560   3.2675   68.10 -0.2341 -0.0384  0.1956  1027.5844  0.134471 -458.939131 -458.930648 -458.929704 -458.972319  31.375 -1670.791658 -1680.577661 -1690.060577 -1555.221443
83595    gdb_83596               CC12OCC1C(O)C2=O       2.35489    1.715760    1.289320   2.5600   68.61 -0.2337 -0.0408  0.1928  1024.6677  0.133765 -458.937924 -458.929119 -458.928175 -458.971482  31.982 -1670.034255 -1679.618200 -1689.101116 -1554.696218
83596    gdb_83597               CC1C2CCC2(C)C1=O       2.14963    1.622730    1.232220   2.7177   82.77 -0.2297 -0.0151  0.2146  1144.1671  0.181309 -387.096697 -387.087389 -387.086445 -387.130974  34.785 -2042.332207 -2055.155981 -2067.010881 -1901.215473
83597    gdb_83598               CC1C2CCC2(O)C1=O       2.26988    1.701260    1.169680   2.3376   76.13 -0.2417 -0.0215  0.2202  1104.9565  0.158089 -423.022951 -423.014119 -423.013175 -423.056419  33.349 -1859.722695 -1871.067431 -1881.736339 -1731.213245
83598    gdb_83599               CC1C2COC2(C)C1=O       2.25181    1.623740    1.267230   3.4594   75.88 -0.2293 -0.0306  0.1987  1094.6390  0.157446 -423.016819 -423.007843 -423.006899 -423.050506  33.154 -1855.874810 -1867.129184 -1877.798092 -1727.502784
83599    gdb_83600               CC1C2OCC2(C)C1=O       2.16293    1.654020    1.270350   1.8094   75.51 -0.2401 -0.0270  0.2131  1093.8195  0.157453 -423.016805 -423.007767 -423.006823 -423.050671  33.116 -1855.866025 -1867.081493 -1877.750401 -1727.606323
83600    gdb_83601               CC1C2OCC2(O)C1=O       2.27689    1.729960    1.201010   0.9153   68.83 -0.2511 -0.0378  0.2133  1057.3664  0.134053 -458.941320 -458.932708 -458.931763 -458.974666  31.748 -1672.165275 -1681.870330 -1691.352618 -1556.694207
83601    gdb_83602               CC1N2CCC2(C)C1=O       2.16589    1.653100    1.304160   1.9691   79.43 -0.2293 -0.0263  0.2030  1101.9386  0.169526 -403.133916 -403.124803 -403.123859 -403.167797  33.980 -1917.083293 -1929.140251 -1940.402155 -1782.095440
83602    gdb_83603               CN1C2CCC2(C)C1=O       2.23744    1.695210    1.246760   3.5054   80.52 -0.2328  0.0367  0.2695  1108.0318  0.170698 -403.167030 -403.157924 -403.156980 -403.200709  33.572 -1937.862626 -1949.923977 -1961.185881 -1802.748016
83603    gdb_83604               CN1C2CCC2(O)C1=O       2.28106    1.734950    1.232490   3.1693   73.36 -0.2366  0.0192  0.2558  1064.2750  0.147067 -439.090861 -439.081990 -439.081046 -439.124416  32.418 -1753.732660 -1764.163742 -1774.239654 -1631.655177
83604    gdb_83605               CN1C2COC2(C)C1=N       2.34865    1.716170    1.258610   3.9811   78.47 -0.2226  0.0270  0.2497  1078.4193  0.158342 -419.178379 -419.169335 -419.168390 -419.212110  33.103 -1796.380054 -1807.591130 -1818.259411 -1667.675449
83605    gdb_83606               CN1C2COC2(C)C1=O       2.37994    1.693480    1.252630   4.2250   73.70 -0.2343  0.0178  0.2521  1066.3850  0.146623 -439.085258 -439.076424 -439.075480 -439.118711  32.016 -1750.216727 -1760.671027 -1770.746939 -1628.075238
83606    gdb_83607               OC1C2CCC2(O)C1=O       2.39762    1.731930    1.169320   1.7181   69.24 -0.2498 -0.0314  0.2184  1047.2461  0.134926 -458.944408 -458.936130 -458.935186 -458.977066  31.747 -1674.103023 -1684.017665 -1693.500581 -1558.200228
83607    gdb_83608               OC1C2NCC2(O)C1=O       2.42045    1.750870    1.180040   1.3588   65.68 -0.2385 -0.0408  0.1977  1021.5881  0.123634 -474.982054 -474.973909 -474.972965 -475.014620  30.959 -1549.122056 -1558.230976 -1567.120896 -1439.538904
83608    gdb_83609               OC1C2OCC2(O)C1=O       2.40102    1.768920    1.190140   1.0221   61.79 -0.2558 -0.0512  0.2046  1003.6062  0.110784 -494.860459 -494.852334 -494.851389 -494.893190  30.199 -1485.091037 -1493.323955 -1501.620252 -1382.348989
83609    gdb_83610                CC1C2CCC22CCC12       2.25088    1.837120    1.201010   0.0284   89.32 -0.2464  0.0896  0.3360  1135.9803  0.207065 -351.119188 -351.110859 -351.109915 -351.152038  33.536 -2192.778745 -2207.994583 -2221.035475 -2037.651617
83610    gdb_83611                CC1C2CCC22COC12       2.43253    1.834630    1.237690   1.7729   82.15 -0.2366  0.0684  0.3051  1077.5277  0.183493 -387.041834 -387.033861 -387.032917 -387.074120  31.697 -2007.905181 -2021.566679 -2033.421579 -1865.539076
83611    gdb_83612                CC1C2CCC22OCC12       2.36544    1.867800    1.240320   1.6348   81.94 -0.2263  0.0758  0.3021  1078.4863  0.183501 -387.043705 -387.035766 -387.034822 -387.075989  31.779 -2009.079250 -2022.762084 -2034.616984 -1866.711891
83612    gdb_83613                CC1C2COC22COC12       2.49478    1.873600    1.258180   1.6923   74.81 -0.2410  0.0557  0.2967  1029.4888  0.159664 -422.962558 -422.954896 -422.953952 -422.994537  30.075 -1821.825544 -1833.904465 -1844.573373 -1692.381733
83613    gdb_83614                CC1C2OCC22CCN12       2.39184    1.935950    1.263350   2.1998   78.35 -0.2117  0.0648  0.2765  1044.5280  0.171575 -403.076255 -403.068395 -403.067451 -403.108576  31.034 -1880.900497 -1893.743723 -1905.005627 -1744.933729
83614    gdb_83615                CC1C2OCC22COC12       2.44424    1.897000    1.255820   0.9877   74.94 -0.2435  0.0600  0.3034  1029.8633  0.159659 -422.960844 -422.953131 -422.952187 -422.992918  30.028 -1820.749994 -1832.796912 -1843.465820 -1691.365796
83615    gdb_83616                CN1C2CCC22OCC12       2.36551    1.965860    1.253110   1.0770   79.46 -0.2014  0.0630  0.2644  1049.4420  0.171262 -403.077410 -403.069482 -403.068538 -403.109620  31.228 -1881.625270 -1894.425826 -1905.687730 -1745.588848
83616    gdb_83617                OC1C2CCC22CCC12       2.35578    1.849790    1.227130   1.3151   82.15 -0.2437  0.0735  0.3172  1075.3774  0.183657 -387.045600 -387.037590 -387.036646 -387.077990  32.240 -2010.268380 -2023.906660 -2035.761560 -1867.967536
83617    gdb_83618                OC1C2CCC22COC12       2.56394    1.846450    1.267910   2.7144   74.59 -0.2432  0.0516  0.2949  1016.2061  0.160608 -422.968938 -422.961554 -422.960609 -423.000604  29.859 -1825.829052 -1838.082420 -1848.750701 -1696.188830
83618    gdb_83619                OC1C2CCC22OCC12       2.42990    1.901410    1.266270   2.5201   74.79 -0.2281  0.0638  0.2918  1020.6478  0.159961 -422.968887 -422.961269 -422.960325 -423.000761  30.516 -1825.797049 -1837.903580 -1848.572488 -1696.287349
83619    gdb_83620                OC1C2COC22COC12       2.62107    1.886340    1.288500   1.2845   67.28 -0.2504  0.0395  0.2899   968.6936  0.136651 -458.888394 -458.881273 -458.880329 -458.919857  28.316 -1638.953734 -1649.594404 -1659.077320 -1522.301066
83620    gdb_83621                OC1C2OCC22COC12       2.46418    1.929460    1.263710   1.5216   67.83 -0.2412  0.0462  0.2874   983.4281  0.136014 -458.879305 -458.871827 -458.870883 -458.911263  28.800 -1633.250305 -1643.666954 -1653.149870 -1516.908254
83621    gdb_83622                CC1C2CCC2=CC1=O       2.94571    1.495910    1.107810   4.0296   83.38 -0.2304 -0.0376  0.1928  1116.3050  0.160341 -385.905643 -385.897699 -385.896755 -385.938179  30.959 -1922.786722 -1934.689313 -1945.358221 -1793.948457
83622    gdb_83623                CC1C2CNC2=CC1=O       3.02210    1.505950    1.130530   4.7859   80.26 -0.2230 -0.0179  0.2051  1080.6180  0.149546 -401.953635 -401.945906 -401.944961 -401.985805  30.182 -1804.297963 -1815.446288 -1825.521572 -1681.607403
83623    gdb_83624                CC1C2OCC2=CC1=O       3.07912    1.526990    1.157750   2.7173   75.60 -0.2409 -0.0537  0.1872  1050.1052  0.136283 -421.815990 -421.808242 -421.807298 -421.848316  29.412 -1730.195425 -1740.443275 -1749.926191 -1614.340321
83624    gdb_83625                CN1C2CCC2=CC1=O       3.14177    1.501280    1.087380   4.3707   80.67 -0.2341 -0.0272  0.2068  1108.9490  0.149071 -401.969168 -401.961298 -401.960354 -402.001489  30.075 -1814.045060 -1825.104906 -1835.180818 -1691.449254
83625    gdb_83626                CN1C2CNC2=CC1=O       3.19065    1.521950    1.088030   4.4270   77.12 -0.2234 -0.0156  0.2078  1081.4660  0.137947 -418.010395 -418.002698 -418.001753 -418.042524  29.362 -1691.311203 -1701.590427 -1711.072716 -1574.972289
83626    gdb_83627                OC1C2CCC2=CC1=O       3.05907    1.536610    1.144810   3.2446   76.76 -0.2354 -0.0490  0.1864  1055.0145  0.137102 -421.827642 -421.820074 -421.819130 -421.859915  29.358 -1737.507160 -1747.867961 -1757.350877 -1621.618798
83627    gdb_83628                OC1C2CNC2=CC1=O       3.15490    1.544750    1.166820   3.8794   73.79 -0.2273 -0.0264  0.2009  1021.1956  0.126287 -437.876762 -437.869379 -437.868435 -437.908718  28.608 -1619.726231 -1629.313941 -1638.203861 -1510.016322
83628    gdb_83629                OC1C2OCC2=CC1=O       3.23931    1.534980    1.178290   2.3192   69.15 -0.2419 -0.0624  0.1795  1003.9346  0.112720 -457.731164 -457.723717 -457.722773 -457.763351  27.991 -1540.633114 -1549.292111 -1557.589035 -1437.805724
83629    gdb_83630              CC1(C)C(O)C2CCC12       2.12045    1.640310    1.322200   1.5095   84.27 -0.2474  0.0597  0.3070  1128.0693  0.205161 -388.268296 -388.258912 -388.257968 -388.301828  36.919 -2149.669504 -2164.222693 -2177.263585 -1994.714314
83630    gdb_83631              CC1(C)C(O)C2COC12       2.23450    1.651330    1.398720   2.7606   77.70 -0.2362  0.0643  0.3005  1067.8424  0.181362 -424.192514 -424.183394 -424.182450 -424.225841  35.154 -1965.782384 -1978.723502 -1990.578402 -1823.813493
83631    gdb_83632              CC1(C)C(O)C2OCC12       2.29656    1.624680    1.389410   2.4245   77.23 -0.2432  0.0581  0.3013  1066.9481  0.182148 -424.195139 -424.186386 -424.185442 -424.228137  34.388 -1967.429595 -1980.601009 -1992.455909 -1825.254254
83632    gdb_83633              CC1(O)C(O)C2CCC12       2.16824    1.659190    1.344610   1.6388   77.44 -0.2353  0.0581  0.2934  1078.6664  0.181410 -424.196199 -424.187056 -424.186112 -424.229666  35.802 -1968.094755 -1981.021440 -1992.876340 -1826.213715
83633    gdb_83634              CC1(O)C(O)C2COC12       2.24245    1.663980    1.395530   0.7557   70.10 -0.2470  0.0521  0.2992  1027.7593  0.157463 -460.119640 -460.110656 -460.109712 -460.153205  34.175 -1783.720060 -1794.968787 -1805.637695 -1655.015454
83634    gdb_83635              CC1(O)C(O)C2OCC12       2.32409    1.646260    1.396840   1.3587   70.12 -0.2376  0.0544  0.2920  1021.8829  0.158452 -460.122931 -460.114438 -460.113494 -460.155723  33.257 -1785.785192 -1797.342026 -1808.010934 -1656.595522
83635    gdb_83636                CC1C2CCC2C1(C)C       2.07078    1.616850    1.296800   0.0853   91.60 -0.2567  0.0769  0.3336  1181.9016  0.228712 -352.340439 -352.330866 -352.329922 -352.374310  38.070 -2331.273119 -2347.485441 -2361.712325 -2163.415716
83636    gdb_83637                CC1C2CCC2C1(C)O       2.08004    1.651170    1.301730   1.2888   84.47 -0.2441  0.0709  0.3150  1136.3936  0.204954 -388.269160 -388.259830 -388.258886 -388.302594  37.027 -2150.211672 -2164.798746 -2177.839638 -1995.194986
83637    gdb_83638                CC1C2COC2C1(C)C       2.14854    1.628690    1.353460   1.6939   84.55 -0.2367  0.0758  0.3125  1125.8659  0.205103 -388.265882 -388.256594 -388.255650 -388.299389  36.277 -2148.154697 -2162.768127 -2175.809019 -1993.183820
83638    gdb_83639                CC1C2COC2C1(C)O       2.17573    1.651220    1.356610   0.4333   77.42 -0.2320  0.0728  0.3049  1081.5359  0.181192 -424.194451 -424.185337 -424.184393 -424.227870  35.267 -1966.997869 -1979.942752 -1991.797652 -1825.086709
83639    gdb_83640                CC1C2OCC2C1(C)C       2.16331    1.632610    1.338120   1.6719   84.63 -0.2381  0.0761  0.3142  1126.3912  0.205070 -388.265549 -388.256277 -388.255333 -388.299018  36.256 -2147.945737 -2162.569206 -2175.610099 -1992.951014
83640    gdb_83641                CC1C2OCC2C1(C)O       2.18239    1.660530    1.345870   1.4437   77.52 -0.2401  0.0703  0.3104  1080.5133  0.181288 -424.193854 -424.184816 -424.183872 -424.227146  35.192 -1966.623246 -1979.615820 -1991.470720 -1824.632392
83641    gdb_83642                CN1C2COC2C1(C)C       2.31185    1.647760    1.278490   2.0253   82.39 -0.2053  0.0779  0.2833  1117.8057  0.192661 -404.303581 -404.294296 -404.293351 -404.336836  35.846 -2023.206988 -2036.933120 -2049.380388 -1874.455352
83642    gdb_83643                CC1C2CCC2C11CC1       2.30161    1.672200    1.246100   0.1970   88.90 -0.2524  0.0821  0.3345  1136.9032  0.206553 -351.118995 -351.110423 -351.109479 -351.152131  34.348 -2192.657636 -2207.720989 -2220.761881 -2037.709976
83643    gdb_83644                CC1C2CCC2C11CO1       2.31337    1.695590    1.241230   1.8002   81.43 -0.2511  0.0689  0.3200  1100.6984  0.182537 -387.045104 -387.036748 -387.035804 -387.078090  32.755 -2009.957135 -2023.378298 -2035.233198 -1868.030287
83644    gdb_83645                CC1C2COC2C11CC1       2.36092    1.707160    1.272860   1.7576   82.02 -0.2361  0.0718  0.3079  1087.7379  0.182730 -387.041570 -387.033209 -387.032265 -387.074715  32.638 -2007.739518 -2021.157543 -2033.012443 -1865.912444
83645    gdb_83646                CC1C2COC2C11CN1       2.37419    1.719170    1.272320   2.8210   78.30 -0.2345  0.0633  0.2978  1066.4881  0.171641 -403.082384 -403.074230 -403.073286 -403.115161  31.683 -1884.746499 -1897.405238 -1908.667142 -1749.065876
83646    gdb_83647                CC1C2COC2C11CO1       2.38594    1.721040    1.267690   2.1095   74.41 -0.2400  0.0544  0.2944  1051.9919  0.158752 -422.965309 -422.957198 -422.956254 -422.998131  31.033 -1823.551822 -1835.348991 -1846.017899 -1694.637000
83647    gdb_83648                CC1C2OCC2C11CC1       2.44034    1.675040    1.277530   1.6113   81.94 -0.2391  0.0736  0.3126  1083.4274  0.182822 -387.043315 -387.035052 -387.034108 -387.075963  32.572 -2008.834522 -2022.314042 -2034.168942 -1866.695575
83648    gdb_83649                CC1C2OCC2C11CO1       2.46559    1.689240    1.270970   0.5868   74.52 -0.2504  0.0595  0.3099  1048.0357  0.158813 -422.968219 -422.960187 -422.959242 -423.000785  30.951 -1825.377873 -1837.224615 -1847.892896 -1696.302409
83649    gdb_83650                CC1N2CCC2C11CO1       2.38850    1.721120    1.262050   2.3131   77.95 -0.2144  0.0728  0.2872  1069.6097  0.170868 -403.079056 -403.070803 -403.069858 -403.112087  31.888 -1882.658149 -1895.254765 -1906.516042 -1747.136913
83650    gdb_83651                CN1C2COC2C11CC1       2.55519    1.703430    1.202580   2.0703   79.81 -0.2048  0.0728  0.2775  1086.6412  0.170514 -403.074154 -403.065909 -403.064964 -403.106877  32.064 -1879.582100 -1892.183736 -1903.445013 -1743.867591
83651    gdb_83652                OC1C2CCC2C11CC1       2.36463    1.696150    1.274090   1.4975   81.69 -0.2485  0.0663  0.3147  1082.2209  0.183321 -387.046983 -387.038734 -387.037789 -387.079787  32.960 -2011.136225 -2024.624531 -2036.478803 -1869.095170
83652    gdb_83653                OC1C2CCC2C11CN1       2.35691    1.721050    1.273770   1.4361   78.06 -0.2389  0.0588  0.2977  1060.3541  0.172174 -403.088673 -403.080604 -403.079660 -403.121248  32.016 -1888.692903 -1901.404981 -1912.666885 -1752.885523
83653    gdb_83654                OC1C2CCC2C11CO1       2.36114    1.721940    1.265420   2.7096   74.19 -0.2475  0.0516  0.2990  1047.9232  0.159164 -422.970339 -422.962287 -422.961343 -423.002972  31.442 -1826.708192 -1838.542384 -1849.211292 -1697.674771
83654    gdb_83655                OC1C2CCN2C11CC1       2.51548    1.712970    1.322490   1.8225   78.70 -0.2073  0.0597  0.2670  1043.3940  0.171499 -403.081279 -403.073172 -403.072228 -403.113902  32.144 -1884.053102 -1896.741334 -1908.003238 -1748.275842
83655    gdb_83656                OC1C2COC2C11CC1       2.48411    1.698480    1.302790   0.8180   74.90 -0.2439  0.0576  0.3014  1034.9882  0.159510 -422.968725 -422.960685 -422.959741 -423.001644  31.234 -1825.695392 -1837.537115 -1848.206023 -1696.841439
83656    gdb_83657                OC1C2COC2C11CN1       2.45616    1.729820    1.298050   1.3662   71.22 -0.2410  0.0475  0.2885  1014.5611  0.148340 -439.008587 -439.000738 -438.999794 -439.041193  30.288 -1702.104985 -1713.177381 -1723.253293 -1579.431995
83657    gdb_83658                OC1C2COC2C11CO1       2.47073    1.752590    1.306570   2.8934   67.61 -0.2408  0.0423  0.2831   994.2513  0.135374 -458.889489 -458.881696 -458.880752 -458.921884  29.709 -1639.640856 -1649.859840 -1659.342756 -1523.573027
83658    gdb_83659                OC1C2OCC2C11CC1       2.55551    1.695720    1.318270   2.4264   74.73 -0.2447  0.0566  0.3013  1024.8552  0.160108 -422.971942 -422.964256 -422.963312 -423.004013  30.642 -1827.714089 -1839.777949 -1850.446857 -1698.328008
83659    gdb_83660                OC1C2OCC2C11CN1       2.56668    1.706790    1.316740   0.9848   71.06 -0.2429  0.0494  0.2922  1004.0867  0.148849 -439.013125 -439.005567 -439.004623 -439.045155  29.764 -1704.952621 -1716.207622 -1726.283534 -1581.918186
83660    gdb_83661                OC1C2OCC2C11CO1       2.58384    1.701670    1.307070   2.3241   67.22 -0.2485  0.0406  0.2891   991.6797  0.135943 -458.894146 -458.886648 -458.885704 -458.926197  29.129 -1642.563166 -1652.967265 -1662.450181 -1526.279473
83661    gdb_83662               CC1C(C#N)C2CCN12       2.26033    1.716240    1.321780   2.4655   78.35 -0.2255  0.0207  0.2462  1045.1130  0.160475 -382.042153 -382.033870 -382.032926 -382.075533  31.327 -1847.572866 -1859.262104 -1869.931012 -1718.904028
83662    gdb_83663                 CC1C2CCC2C1C#C       2.23038    1.623500    1.266050   0.6982   87.20 -0.2501  0.0474  0.2975  1113.5786  0.182312 -349.898306 -349.889495 -349.888551 -349.932190  34.359 -2054.515922 -2067.652195 -2079.507095 -1913.408600
83663    gdb_83664                 CC1C2CCC2C1C#N       2.18787    1.687990    1.290330   4.0357   81.77 -0.2833  0.0282  0.3114  1080.2215  0.172151 -366.007617 -365.999171 -365.998227 -366.041219  32.216 -1974.505387 -1986.981521 -1998.243425 -1839.598482
83664    gdb_83665                 CC1C2CCN2C1C#N       2.21580    1.756930    1.325030   3.4569   78.29 -0.2307  0.0087  0.2394  1044.1219  0.160463 -382.039619 -382.031318 -382.030374 -382.072995  31.337 -1845.982758 -1857.660701 -1868.329609 -1717.311410
83665    gdb_83666                 CC1C2COC2C1C#C       2.34468    1.636180    1.284800   2.1426   80.40 -0.2393  0.0444  0.2837  1068.0265  0.158431 -385.819383 -385.810801 -385.809857 -385.853089  32.615 -1868.657796 -1880.160036 -1890.828944 -1740.553716
83666    gdb_83667                 CC1C2COC2C1C#N       2.33076    1.678410    1.304700   5.2764   75.02 -0.2611  0.0239  0.2849  1036.6586  0.148344 -401.927772 -401.919608 -401.918664 -401.961051  30.457 -1788.068698 -1798.944056 -1809.019968 -1666.074046
83667    gdb_83668                 CC1C2OCC2C1C#C       2.34576    1.638130    1.301550   1.5985   80.27 -0.2431  0.0408  0.2839  1060.3157  0.158563 -385.822411 -385.813903 -385.812959 -385.855560  32.578 -1870.557893 -1882.106569 -1892.775477 -1742.104291
83668    gdb_83669                 CC1C2OCC2C1C#N       2.34624    1.668720    1.317940   4.1312   74.93 -0.2586  0.0204  0.2791  1030.8428  0.148301 -401.930515 -401.922350 -401.921406 -401.963569  30.479 -1789.789955 -1800.664686 -1810.740598 -1667.654113
83669    gdb_83670                 CN1C2CCC2C1C#N       2.25115    1.634390    1.114690   4.3933   80.46 -0.2307  0.0163  0.2470  1135.7268  0.159833 -382.042363 -382.033961 -382.033017 -382.075499  31.607 -1847.704643 -1859.319207 -1869.988115 -1718.882693
83670    gdb_83671                 CN1C2CNC2C1C#N       2.25401    1.669800    1.119850   5.5101   77.38 -0.2295  0.0194  0.2488  1113.8922  0.148353 -398.078669 -398.070374 -398.069430 -398.111639  31.060 -1721.882813 -1732.675341 -1742.751253 -1599.334071
83671    gdb_83672                 CN1C2COC2C1C#C       2.21231    1.707420    1.127510   2.2890   78.97 -0.2209  0.0320  0.2529  1115.4110  0.146158 -401.852463 -401.843971 -401.843027 -401.885634  31.952 -1740.811622 -1751.481158 -1761.557070 -1618.749199
83672    gdb_83673                 CN1C2COC2C1C#N       2.20501    1.737370    1.139960   5.6188   73.47 -0.2398  0.0106  0.2505  1085.8086  0.135908 -417.959237 -417.951085 -417.950141 -417.992267  29.911 -1659.209097 -1669.202805 -1678.685721 -1543.435569
83673    gdb_83674                 NC1C2CCN2C1C#N       2.53320    1.617360    1.322460   4.1850   75.30 -0.2262  0.0067  0.2329  1022.6185  0.149535 -398.083024 -398.074804 -398.073860 -398.116419  30.849 -1724.615615 -1735.455206 -1745.531118 -1602.333564
83674    gdb_83675                 NC1C2OCC2C1C#N       2.35664    1.710770    1.351920   3.6916   71.70 -0.2438  0.0176  0.2614   995.8515  0.137713 -417.977284 -417.969386 -417.968442 -418.009943  29.905 -1670.533752 -1680.686848 -1690.169764 -1554.527418
83675    gdb_83676                 OC1C2CCC2C1C#C       2.25947    1.711160    1.337370   1.4557   79.88 -0.2491  0.0329  0.2820  1040.5449  0.159037 -385.826858 -385.818442 -385.817498 -385.860066  32.836 -1873.348426 -1884.954832 -1895.623740 -1744.931847
83676    gdb_83677                 OC1C2CCC2C1C#N       2.39789    1.630190    1.314450   3.7674   75.00 -0.2711  0.0194  0.2905  1031.2099  0.148582 -401.933888 -401.925664 -401.924720 -401.967498  30.930 -1791.906543 -1802.744251 -1812.820163 -1670.119596
83677    gdb_83678                 OC1C2CCN2C1C#C       2.35408    1.727380    1.359310   1.2538   76.56 -0.2189  0.0149  0.2338  1010.8009  0.147238 -401.859274 -401.850965 -401.850020 -401.892424  31.982 -1745.085586 -1755.869956 -1765.945240 -1623.009985
83678    gdb_83679                 OC1C2CCN2C1C#N       2.51696    1.651200    1.345500   3.1138   71.71 -0.2320  0.0007  0.2327   997.0876  0.136825 -417.964760 -417.956694 -417.955750 -417.998115  30.050 -1662.674829 -1672.722503 -1682.205419 -1547.105242
83679    gdb_83680                 OC1C2CNC2C1C#N       2.82446    1.491130    1.302320   5.3367   72.13 -0.2498  0.0250  0.2748  1016.6912  0.137837 -417.973732 -417.966026 -417.965082 -418.006086  29.716 -1668.304840 -1678.578417 -1688.061333 -1552.107116
83680    gdb_83681                 OC1C2COC2C1C#C       2.45567    1.680820    1.353550   1.1809   73.20 -0.2462  0.0290  0.2752   997.9227  0.135005 -421.747717 -421.739493 -421.738549 -421.780750  31.178 -1687.353503 -1697.302658 -1706.785574 -1571.942048
83681    gdb_83682                 OC1C2COC2C1C#N       2.39456    1.736570    1.362900   4.4321   67.81 -0.2686  0.0122  0.2808   972.5661  0.124656 -437.853867 -437.845923 -437.844979 -437.886968  29.237 -1605.359412 -1614.595090 -1623.485010 -1496.368002
83682    gdb_83683                 OC1C2OCC2C1C#C       2.42386    1.674980    1.350990   2.4029   73.14 -0.2459  0.0365  0.2824  1001.0614  0.135586 -421.749987 -421.742033 -421.741088 -421.782627  30.761 -1688.777949 -1698.896531 -1708.378820 -1573.119882
83683    gdb_83684                 OC1C2OCC2C1C#N       2.49950    1.637780    1.327360   4.3511   68.30 -0.2587  0.0127  0.2714   989.7208  0.124567 -437.849769 -437.841806 -437.840862 -437.883086  29.211 -1602.787880 -1612.011635 -1620.901555 -1493.932012
83684    gdb_83685                 CC1C2CCC2C1C=O       2.08669    1.783380    1.390960   2.4235   81.84 -0.2425 -0.0230  0.2196  1062.8270  0.182372 -387.073130 -387.064333 -387.063389 -387.106992  33.156 -2027.543702 -2040.688133 -2052.543033 -1886.166552
83685    gdb_83686                 CC1C2CCC2N1C=O       2.80419    1.390970    1.087830   4.0679   80.88 -0.2359  0.0267  0.2625  1164.4018  0.171444 -403.150206 -403.141597 -403.140652 -403.184069  32.134 -1927.305415 -1939.678637 -1950.939914 -1792.306266
83686    gdb_83687                 CC1C2CCN2C1C=O       2.59202    1.501920    1.237000   1.9126   77.81 -0.2191 -0.0290  0.1900  1091.3323  0.170623 -403.106358 -403.097835 -403.096891 -403.139731  32.202 -1899.790400 -1912.217588 -1923.479492 -1764.483772
83687    gdb_83688                 CC1C2COC2C1C=O       2.35713    1.642720    1.301440   3.2241   74.57 -0.2424 -0.0163  0.2261  1051.4142  0.158454 -422.996482 -422.987966 -422.987022 -423.030580  31.353 -1843.113160 -1854.656188 -1865.325096 -1714.999040
83688    gdb_83689                 CC1C2OCC2C1C=O       2.24297    1.697160    1.281320   2.9204   74.80 -0.2407 -0.0265  0.2142  1057.1383  0.158574 -422.997775 -422.989328 -422.988384 -423.031312  31.333 -1843.924529 -1855.510855 -1866.179763 -1715.458376
83689    gdb_83690                 CC1C2OCC2N1C=O       2.94136    1.405390    1.108700   3.3775   73.87 -0.2458  0.0185  0.2643  1110.5564  0.147634 -439.070905 -439.062632 -439.061688 -439.104306  30.363 -1741.210091 -1752.016423 -1762.092335 -1619.035971
83690    gdb_83691                 CN1C2CCC2C1C=O       2.28473    1.500520    1.034620   2.9241   80.33 -0.2212 -0.0293  0.1919  1200.5407  0.169974 -403.111935 -403.103127 -403.102183 -403.145960  32.616 -1903.290018 -1915.538366 -1926.800270 -1768.392526
83691    gdb_83692                 CN1C2COC2C1C=O       2.26035    1.587310    1.063710   4.0900   73.16 -0.2289 -0.0299  0.1990  1144.0322  0.146137 -439.031931 -439.023397 -439.022453 -439.065773  30.911 -1716.753555 -1727.396108 -1737.472020 -1594.856167
83692    gdb_83693                 OC1C2CCC2C1C=O       2.41059    1.500140    1.180350   2.4162   75.00 -0.2394 -0.0251  0.2142  1104.4597  0.159086 -422.998345 -422.989857 -422.988913 -423.032786  31.835 -1844.282209 -1855.842807 -1866.511715 -1716.383325
83693    gdb_83694                 OC1C2CCN2C1C=O       2.30276    1.815250    1.489910   1.3310   71.39 -0.2249 -0.0596  0.1653   965.7746  0.147888 -439.034368 -439.026350 -439.025405 -439.067629  30.321 -1718.282794 -1729.249142 -1739.324426 -1596.020823
83694    gdb_83695                 OC1C2COC2C1C=O       2.32323    1.823690    1.463280   2.9885   67.26 -0.2552 -0.0394  0.2158   952.8720  0.135623 -458.927855 -458.919934 -458.918990 -458.961143  29.387 -1663.715867 -1673.854530 -1683.337446 -1548.208403
83695    gdb_83696                 OC1C2OCC2C1C=O       2.39379    1.700150    1.344290   2.9427   67.41 -0.2452 -0.0271  0.2181   991.5643  0.135786 -458.927037 -458.919183 -458.918239 -458.959994  29.340 -1663.202564 -1673.383270 -1682.866186 -1547.487395
83696    gdb_83697                 CC1=CC2CCC2C1O       2.65861    1.515910    1.132440   1.3664   84.09 -0.2335  0.0205  0.2540  1151.6533  0.183520 -387.096283 -387.087717 -387.086773 -387.129186  33.548 -2042.072418 -2055.361804 -2067.216704 -1900.093487
83697    gdb_83698                 CC1=CC2COC2C1O       2.74133    1.603730    1.190860   2.5332   76.90 -0.2421  0.0150  0.2571  1079.0647  0.160405 -423.022551 -423.014534 -423.013590 -423.054977  31.177 -1859.471692 -1871.327847 -1881.996755 -1730.308377
83698    gdb_83699                 CC1=CC2OCC2C1O       2.74198    1.535750    1.146770   1.0090   76.47 -0.2445  0.0045  0.2490  1103.0165  0.159915 -423.017432 -423.009154 -423.008210 -423.050340  31.682 -1856.259473 -1867.951848 -1878.620756 -1727.398618
83699    gdb_83700                 CC1C2CCC2C=C1C       2.57782    1.502170    1.113410   0.3516   91.43 -0.2229  0.0315  0.2544  1204.1942  0.206970 -351.169982 -351.161204 -351.160260 -351.202959  34.777 -2224.652437 -2239.586524 -2252.627416 -2069.605003
83700    gdb_83701                 CC1C2COC2C=C1C       2.64118    1.522640    1.124650   2.2910   83.53 -0.2341  0.0167  0.2508  1156.0228  0.183243 -387.091688 -387.083124 -387.082180 -387.124777  33.042 -2039.189014 -2052.479655 -2064.334555 -1897.326800
83701    gdb_83702                 CC1C2OCC2C=C1C       2.63841    1.572700    1.154120   1.5769   84.43 -0.2321  0.0239  0.2560  1139.5915  0.183245 -387.094938 -387.086398 -387.085453 -387.127856  32.988 -2041.228419 -2054.534119 -2066.388392 -1899.258900
83702    gdb_83703                 NC1=NC2COC2C1O       2.74047    1.724120    1.254090   0.3685   69.13 -0.2340  0.0202  0.2542   998.7578  0.138705 -455.141675 -455.134207 -455.133263 -455.173486  29.583 -1637.014731 -1647.437028 -1656.919944 -1520.220246
83703    gdb_83704                 CC1C2CCC2CC1=O       2.48139    1.590900    1.183380   2.7734   81.20 -0.2345 -0.0123  0.2221  1123.1013  0.183455 -387.120535 -387.112116 -387.111172 -387.153895  32.582 -2057.290767 -2070.672396 -2082.527296 -1915.598607
83704    gdb_83705                 CC1C2CCC2NC1=O       2.61534    1.607410    1.175930   3.6426   78.64 -0.2376  0.0360  0.2737  1099.4423  0.173252 -403.194585 -403.186468 -403.185523 -403.227211  31.741 -1955.153637 -1967.835594 -1979.096870 -1819.378259
83705    gdb_83706                 CC1C2CCC2OC1=N       2.57148    1.660240    1.207350   2.9889   79.39 -0.2530  0.0311  0.2841  1087.6437  0.172706 -403.168709 -403.160614 -403.159670 -403.201427  31.493 -1938.916214 -1951.611976 -1962.873880 -1803.198567
83706    gdb_83707                 CC1C2CCC2OC1=O       2.60668    1.657320    1.203610   4.2158   74.38 -0.2620  0.0151  0.2771  1070.4296  0.160644 -423.071233 -423.063330 -423.062386 -423.103754  30.494 -1890.020085 -1901.947776 -1912.616684 -1760.916383
83707    gdb_83708                 CC1C2COC2CC1=O       2.45080    1.683190    1.226370   3.1573   74.11 -0.2390 -0.0194  0.2196  1062.9397  0.159705 -423.043536 -423.035381 -423.034437 -423.076692  30.829 -1872.639968 -1884.409527 -1895.078435 -1743.934735
83708    gdb_83709                 CC1C2OCC2CC1=O       2.45747    1.714550    1.238120   3.2005   74.39 -0.2389 -0.0182  0.2207  1056.6065  0.159854 -423.045308 -423.037218 -423.036274 -423.078251  30.723 -1873.751914 -1885.562261 -1896.231169 -1744.913021
83709    gdb_83710                 CC1C2OCC2NC1=O       2.62553    1.704770    1.220630   3.6849   71.78 -0.2423  0.0281  0.2704  1036.8645  0.149406 -439.116797 -439.108936 -439.107992 -439.149346  29.961 -1770.007734 -1781.072600 -1791.148512 -1647.298976
83710    gdb_83711                 CC1C2OCC2OC1=N       2.57097    1.765040    1.249480   2.8195   72.41 -0.2627  0.0233  0.2860  1027.2758  0.148951 -439.090508 -439.082716 -439.081772 -439.123050  29.666 -1753.511150 -1764.619314 -1774.695226 -1630.798000
83711    gdb_83712                 CC1C2OCC2OC1=O       2.61321    1.759010    1.246830   3.6038   67.51 -0.2631  0.0068  0.2699  1009.3751  0.136852 -458.992850 -458.985229 -458.984285 -459.025247  28.678 -1704.500814 -1714.827730 -1724.310646 -1588.434239
83712    gdb_83713                 CN1C2CCC2CC1=O       2.62643    1.637990    1.167510   3.6515   79.49 -0.2333  0.0374  0.2708  1099.2656  0.172981 -403.192670 -403.184451 -403.183507 -403.225606  31.329 -1953.951957 -1966.569908 -1977.831812 -1818.371107
83713    gdb_83714                 CN1C2CCC2NC1=O       2.83852    1.592260    1.152710   3.8130   76.04 -0.2226  0.0684  0.2910  1088.4028  0.161501 -419.250002 -419.241715 -419.240770 -419.283167  31.111 -1841.324132 -1853.010232 -1863.678512 -1712.264356
83714    gdb_83715                 CN1C2CCC2OC1=O       2.74298    1.693250    1.194880   4.7830   71.82 -0.2423  0.0575  0.2998  1048.8590  0.149200 -439.130015 -439.122023 -439.121079 -439.163004  29.610 -1778.302148 -1789.284810 -1799.360722 -1655.869494
83715    gdb_83716                 CN1C2COC2CC1=O       2.73144    1.644660    1.178300   3.6180   72.57 -0.2427  0.0296  0.2724  1055.6762  0.149037 -439.113737 -439.105764 -439.104820 -439.146554  29.640 -1768.087556 -1779.082141 -1789.158053 -1645.546971
83716    gdb_83717                 NC1C2CCC2OC1=O       2.65434    1.687880    1.231890   3.8939   71.00 -0.2478  0.0095  0.2573  1033.5470  0.149956 -439.114184 -439.106485 -439.105540 -439.146539  29.844 -1768.368053 -1779.534575 -1789.609860 -1645.537558
83717    gdb_83718                 NC1C2NCC2OC1=N       2.59967    1.753230    1.253250   3.5393   72.20 -0.2300  0.0275  0.2575  1020.3542  0.151182 -435.253454 -435.245803 -435.244859 -435.285628  29.920 -1694.886121 -1706.082137 -1716.158049 -1571.581858
83718    gdb_83719                 NC1C2NCC2OC1=O       2.63456    1.752680    1.252880   4.3504   67.34 -0.2328  0.0110  0.2438  1001.6698  0.139037 -455.155482 -455.147990 -455.147046 -455.187542  28.945 -1645.678748 -1656.085985 -1665.568901 -1529.040513
83719    gdb_83720                 NC1C2OCC2OC1=O       2.62538    1.795310    1.273650   3.1485   63.63 -0.2435  0.0007  0.2442   975.3065  0.126277 -475.034803 -475.027393 -475.026449 -475.066918  28.052 -1582.222528 -1591.792668 -1600.682588 -1472.356370
83720    gdb_83721                 OC1C2CCC2CC1=O       2.49917    1.668370    1.261820   2.7200   73.86 -0.2523 -0.0278  0.2246  1045.7218  0.160443 -423.046025 -423.038146 -423.037202 -423.078801  30.770 -1874.201838 -1886.144589 -1896.813497 -1745.258151
83721    gdb_83722                 OC1C2CCC2NC1=O       2.68789    1.657510    1.230370   3.5632   71.32 -0.2477  0.0217  0.2695  1031.2851  0.150158 -439.119692 -439.112068 -439.111124 -439.151892  29.945 -1771.824372 -1783.037958 -1793.113870 -1648.896614
83722    gdb_83723                 OC1C2CCC2OC1=N       2.64041    1.707450    1.256790   2.5560   72.06 -0.2648  0.0179  0.2827  1022.3182  0.149542 -439.093996 -439.086376 -439.085432 -439.126283  29.835 -1755.699901 -1766.915997 -1776.991909 -1632.826736
83723    gdb_83724                 OC1C2CCC2OC1=O       2.67302    1.707050    1.252410   3.2654   67.21 -0.2695  0.0011  0.2706  1005.7935  0.137354 -458.994475 -458.986983 -458.986039 -459.026682  28.897 -1705.520516 -1715.928381 -1725.411297 -1589.334715
83724    gdb_83725                 OC1C2CCN2CC1=O       2.48650    1.787010    1.304580   1.2137   70.55 -0.2222 -0.0357  0.1865  1000.9119  0.148838 -439.077253 -439.069506 -439.068562 -439.109876  29.888 -1745.193518 -1756.329920 -1766.405832 -1622.531196
83725    gdb_83726                 OC1C2COC2CC1=O       2.50517    1.764500    1.309390   2.7186   66.96 -0.2539 -0.0344  0.2195   985.5459  0.136681 -458.969025 -458.961460 -458.960516 -459.001347  29.026 -1689.550412 -1699.912468 -1709.395384 -1573.436774
83726    gdb_83727                 OC1C2NCC2OC1=N       2.58420    1.785760    1.264300   4.9953   68.95 -0.2452  0.0193  0.2645   997.0204  0.138385 -455.130024 -455.122548 -455.121604 -455.162389  28.985 -1629.703624 -1640.120901 -1649.603817 -1513.256779
83727    gdb_83728                 OC1C2NCC2OC1=O       2.62793    1.780660    1.261290   5.8551   63.93 -0.2456  0.0029  0.2485   979.1373  0.126389 -475.032058 -475.024800 -475.023856 -475.064181  27.889 -1580.500016 -1590.165537 -1599.055457 -1470.638878
83728    gdb_83729                 OC1C2OCC2CC1=O       2.42834    1.800830    1.305870   4.1870   66.87 -0.2344 -0.0266  0.2079   989.3677  0.136581 -458.965036 -458.957330 -458.956386 -458.997627  29.285 -1687.047279 -1697.320856 -1706.803772 -1571.102441
83729    gdb_83730                 OC1C2OCC2NC1=O       2.70884    1.731170    1.272470   4.3540   64.52 -0.2559  0.0121  0.2681   977.7949  0.126009 -475.035474 -475.028057 -475.027113 -475.067502  28.342 -1582.643586 -1592.209334 -1601.099254 -1472.722835
83730    gdb_83731                 OC1C2OCC2OC1=N       2.66475    1.778360    1.296940   3.3532   65.23 -0.2639  0.0099  0.2738   970.4006  0.125418 -475.009780 -475.002370 -475.001426 -475.041841  28.242 -1566.520370 -1576.090510 -1584.980430 -1456.620326
83731    gdb_83732                 OC1C2OCC2OC1=O       2.69808    1.779330    1.292410   3.4523   60.46 -0.2720 -0.0076  0.2645   953.8325  0.113204 -494.909707 -494.902423 -494.901479 -494.941710  27.303 -1515.994601 -1524.755254 -1533.052178 -1412.795725
83732    gdb_83733              CC1C2CCC3(CC3)C12       2.52760    1.468700    1.272990   0.1692   88.96 -0.2378  0.0828  0.3206  1149.1902  0.207412 -351.145596 -351.136975 -351.136031 -351.178728  34.300 -2209.350002 -2224.382608 -2237.423500 -2054.399833
83733    gdb_83734              CC1C2CCC3(CO3)C12       2.55389    1.521170    1.303360   1.8490   81.66 -0.2505  0.0731  0.3236  1095.6015  0.183399 -387.072109 -387.063705 -387.062761 -387.105273  32.678 -2026.903016 -2040.294058 -2052.148958 -1885.087864
83734    gdb_83735              CC1C2COC3(CC3)C12       2.71465    1.517070    1.344140   1.3875   82.49 -0.2236  0.0804  0.3040  1080.8789  0.183314 -387.070486 -387.062287 -387.061343 -387.102900  32.785 -2025.884569 -2039.404250 -2051.259150 -1883.598785
83735    gdb_83736                CC1C2N1CCC21CC1       2.87433    1.338320    1.079250   1.3804   86.55 -0.2216  0.0891  0.3106  1224.5303  0.195550 -367.190610 -367.182218 -367.181273 -367.223208  33.587 -2088.992521 -2103.279646 -2115.726915 -1940.084636
83736    gdb_83737                CC1C2N1CCC21CN1       2.93526    1.340770    1.082540   1.7230   83.07 -0.2264  0.0786  0.3049  1199.5940  0.184421 -383.232771 -383.224551 -383.223607 -383.265255  32.633 -1966.844757 -1980.350633 -1992.205533 -1824.242709
83737    gdb_83738                CC1C2N1CCC21CO1       2.98602    1.340200    1.081810   2.5025   79.23 -0.2330  0.0783  0.3113  1182.5729  0.171556 -403.115988 -403.107856 -403.106912 -403.148428  31.961 -1905.833312 -1918.505856 -1929.767760 -1769.941218
83738    gdb_83739              CC1C2OCC3(CC3)C12       2.58012    1.571040    1.313490   1.4113   81.62 -0.2323  0.0851  0.3174  1082.0894  0.183186 -387.062468 -387.054127 -387.053183 -387.095252  32.752 -2020.853201 -2034.283777 -2046.138677 -1878.799597
83739    gdb_83740              CC1C2OCC3(CN3)C12       2.60066    1.607120    1.336330   1.3926   78.21 -0.2371  0.0696  0.3067  1051.5828  0.171955 -403.103235 -403.095052 -403.094108 -403.135959  31.800 -1897.830689 -1910.471231 -1921.733135 -1762.116808
83740    gdb_83741              CC1C2OCC3(CO3)C12       2.61377    1.636810    1.353730   2.0502   74.66 -0.2402  0.0731  0.3133  1027.1243  0.159045 -422.987890 -422.979734 -422.978790 -423.020706  31.173 -1837.721602 -1849.490534 -1860.159442 -1708.803016
83741    gdb_83742              CN1C2CCC3(CC3)C12       2.61977    1.515370    1.309020   1.2489   85.75 -0.2138  0.0859  0.2997  1105.4638  0.195579 -367.179864 -367.171398 -367.170453 -367.212819  33.373 -2082.249310 -2096.489999 -2108.937267 -1933.565445
83742    gdb_83743              CN1C2CCC3(CN3)C12       2.65038    1.532150    1.322380   2.5230   82.21 -0.2141  0.0754  0.2894  1079.4575  0.184378 -383.220725 -383.212399 -383.211455 -383.253688  32.441 -1959.285783 -1972.725144 -1984.580044 -1816.984312
83743    gdb_83744              CN1C2CCC3(CO3)C12       2.65219    1.573730    1.342330   2.1218   78.52 -0.2226  0.0750  0.2976  1051.4249  0.171444 -403.104948 -403.096651 -403.095707 -403.138105  31.791 -1898.905612 -1911.474618 -1922.736522 -1763.463442
83744    gdb_83745              CN1C2COC3(CC3)C12       2.80995    1.556630    1.376400   0.6324   79.32 -0.2148  0.0877  0.3024  1042.2395  0.171417 -403.103022 -403.094957 -403.094013 -403.135305  31.888 -1897.697030 -1910.411617 -1921.673521 -1761.706417
83745    gdb_83746              OC1C2CCC3(CC3)C12       2.66718    1.488230    1.319300   1.1874   81.72 -0.2337  0.0736  0.3074  1084.6501  0.184073 -387.071790 -387.063612 -387.062668 -387.104252  32.908 -2026.702840 -2040.235699 -2052.090599 -1884.447178
83746    gdb_83747              OC1C2CCC3(CO3)C12       2.56338    1.721040    1.393170   2.7284   73.97 -0.2516  0.0680  0.3196   999.9556  0.160353 -422.998800 -422.991096 -422.990152 -423.030874  30.940 -1844.567726 -1856.620291 -1867.289199 -1715.183527
83747    gdb_83748              OC1C2COC3(CC3)C12       2.84236    1.544960    1.389780   2.1130   74.83 -0.2318  0.0723  0.3041  1017.9485  0.160321 -422.995070 -422.987484 -422.986540 -423.026844  30.937 -1842.227117 -1854.353728 -1865.022636 -1712.654666
83748    gdb_83749              OC1C2OCC3(CC3)C12       2.70398    1.604310    1.361800   1.8342   74.19 -0.2322  0.0762  0.3084  1018.7099  0.160127 -422.986444 -422.978729 -422.977785 -423.018489  30.990 -1836.814224 -1848.859887 -1859.528795 -1707.411828
83749    gdb_83750              OC1C2OCC3(CN3)C12       2.78403    1.588130    1.366940   2.7071   70.88 -0.2343  0.0655  0.2998  1000.6385  0.148622 -439.024929 -439.017263 -439.016319 -439.057189  30.167 -1712.359737 -1723.546967 -1733.622879 -1589.469629
83750    gdb_83751              OC1C2OCC3(CO3)C12       2.79677    1.614270    1.379630   3.1528   67.40 -0.2392  0.0698  0.3090   978.5764  0.135819 -458.909286 -458.901717 -458.900772 -458.941465  29.479 -1652.063652 -1662.423198 -1671.905487 -1535.860280
83751    gdb_83752              CC12C3C(CCN13)C2O       2.60619    1.806630    1.306750   2.2467   78.16 -0.2312  0.0737  0.3048  1029.7683  0.171978 -403.116479 -403.108458 -403.107514 -403.148445  32.037 -1906.141419 -1918.883616 -1930.145520 -1769.951885
83752    gdb_83753              CC12C3CCC(C13)C2O       2.38918    1.795430    1.422660   1.6776   80.98 -0.2488  0.0675  0.3164  1030.3981  0.184096 -387.081438 -387.073257 -387.072312 -387.113549  32.855 -2032.757047 -2046.288024 -2058.142296 -1890.281129
83753    gdb_83754              CC12C3CCC(C1O)N23       2.46104    1.833440    1.450660   1.6678   77.72 -0.2306  0.0627  0.2934  1001.8556  0.172430 -403.127897 -403.119807 -403.118863 -403.159992  32.004 -1913.306316 -1926.005216 -1937.267120 -1777.197732
83754    gdb_83755              CC12C3COC(C13)C2O       2.51492    1.850180    1.457120   2.1945   73.87 -0.2482  0.0874  0.3356   975.5191  0.160577 -423.003641 -422.996001 -422.995057 -423.035289  30.723 -1847.605497 -1859.698223 -1870.367131 -1717.953980
83755    gdb_83756              CC12C3OCC(C13)C2O       2.45866    1.862760    1.461120   2.7332   74.66 -0.2189  0.0710  0.2899   980.1335  0.159834 -422.997061 -422.989148 -422.988204 -423.029001  31.281 -1843.476487 -1855.397903 -1866.066811 -1714.008203
83756    gdb_83757                CC1C2CCC3C2C13C       2.31170    1.780690    1.393170   0.1721   88.40 -0.2415  0.0856  0.3271  1081.8449  0.207487 -351.151032 -351.142643 -351.141699 -351.183244  34.090 -2212.761141 -2227.939329 -2240.980221 -2057.233663
83757    gdb_83758                CC1C2CCC3C2C13O       2.32230    1.810930    1.408150   1.2110   80.75 -0.2404  0.0769  0.3173  1032.4300  0.183716 -387.074701 -387.066542 -387.065598 -387.106729  33.051 -2028.529519 -2042.074301 -2053.929201 -1886.001517
83758    gdb_83759                CC1C2COC3C2C13C       2.41278    1.831010    1.444390   1.5398   81.21 -0.2204  0.0902  0.3105  1024.5480  0.183482 -387.070138 -387.062080 -387.061136 -387.102073  32.461 -2025.666195 -2039.274356 -2051.129256 -1883.079835
83759    gdb_83760                CC1C2COC3C2C13O       2.42110    1.863590    1.458370   0.6437   73.52 -0.2198  0.0748  0.2947   975.9143  0.159762 -422.993227 -422.985415 -422.984471 -423.024957  31.389 -1841.070618 -1853.055412 -1863.724320 -1711.470557
83760    gdb_83761                CC1C2OCC3C2C13C       2.39297    1.829380    1.411300   1.7098   81.31 -0.2328  0.0873  0.3201  1033.3197  0.183331 -387.072550 -387.064321 -387.063377 -387.104821  32.581 -2027.179747 -2040.680603 -2052.535503 -1884.804230
83761    gdb_83762                CC1C2OCC3C2C13O       2.40492    1.862720    1.426550   1.4255   73.77 -0.2376  0.0724  0.3100   983.8573  0.159558 -422.995459 -422.987459 -422.986515 -423.027583  31.527 -1842.471218 -1854.338041 -1865.006949 -1713.118395
83762    gdb_83763                CC1N2CCC3C2C13O       2.39797    1.857020    1.440210   2.2642   77.37 -0.2111  0.0727  0.2838   998.5295  0.172358 -403.105547 -403.097706 -403.096762 -403.137195  31.999 -1899.281490 -1912.136640 -1923.398544 -1762.892409
83763    gdb_83764                CN1C2COC3C2C13C       2.55262    1.879380    1.499970   0.8388   78.12 -0.1925  0.0937  0.2861   981.1080  0.171467 -403.101988 -403.094045 -403.093101 -403.133823  31.680 -1897.048186 -1909.839329 -1921.101233 -1760.776449
83764    gdb_83765                OC1C2CCC3C2C13O       2.43724    1.826050    1.457800   1.1095   73.90 -0.2438  0.0716  0.3154   975.3498  0.160465 -423.004882 -422.997063 -422.996119 -423.036586  31.642 -1848.384235 -1860.364637 -1871.033545 -1718.767859
83765    gdb_83766                OC1C2COC3C2C13O       2.46796    1.897370    1.475220   1.9066   66.94 -0.2194  0.0687  0.2881   931.4492  0.136249 -458.920254 -458.912677 -458.911732 -458.951834  30.117 -1658.946171 -1669.300697 -1678.782985 -1542.366921
83766    gdb_83767                OC1C2OCC3C2C13O       2.53370    1.882040    1.472520   1.7093   66.30 -0.2438  0.0760  0.3198   925.8985  0.136881 -458.926057 -458.918714 -458.917769 -458.957413  29.597 -1662.587606 -1673.088969 -1682.571257 -1545.867794
83767    gdb_83768                CC1C2C3CN2CCN13       2.99788    1.724410    1.520370   0.1596   81.07 -0.1901  0.0913  0.2814   982.8133  0.186134 -383.204064 -383.197007 -383.196063 -383.234949  29.957 -1948.830856 -1963.066525 -1974.921425 -1805.225421
83768    gdb_83769                CC1C2CCC3CC2C13       2.61484    1.734990    1.557460   0.0649   87.71 -0.2584  0.0800  0.3384  1019.6376  0.209637 -351.141858 -351.134433 -351.133489 -351.173102  31.641 -2207.004374 -2222.787480 -2235.828372 -2050.869467
83769    gdb_83770                CC1C2CCC3OC2C13       2.70209    1.766730    1.583960   1.6735   79.92 -0.2296  0.0787  0.3083   973.1000  0.185682 -387.067419 -387.060215 -387.059271 -387.098576  30.149 -2023.959998 -2038.104051 -2049.958951 -1880.885436
83770    gdb_83771                CC1C2COC3CC2C13       2.73655    1.818200    1.629060   1.3482   80.71 -0.2329  0.0806  0.3135   958.0988  0.185578 -387.063361 -387.056271 -387.055327 -387.094294  30.066 -2021.413567 -2035.629156 -2047.484056 -1878.198443
83771    gdb_83772                CC1C2COC3CN2C13       2.77771    1.863420    1.662090   0.4040   76.98 -0.2158  0.0780  0.2938   929.6402  0.174037 -403.096612 -403.089671 -403.088727 -403.127448  29.158 -1893.674697 -1907.094605 -1918.356509 -1756.776079
83772    gdb_83773                CC1C2OCC3CC2C13       2.75643    1.778930    1.590750   1.3916   80.95 -0.2340  0.0803  0.3143   971.2142  0.185454 -387.061185 -387.053874 -387.052930 -387.092659  30.166 -2020.048107 -2034.125017 -2045.979917 -1877.172466
83773    gdb_83774                CC1C2OCC3CC2N13       2.77420    1.850980    1.660820   0.1703   77.35 -0.2137  0.0854  0.2991   933.2007  0.173803 -403.095551 -403.088372 -403.087428 -403.126958  29.342 -1893.008910 -1906.279471 -1917.541375 -1756.468600
83774    gdb_83775                CC1C2OCC3OC2C13       2.84190    1.813820    1.613100   2.2249   73.28 -0.2265  0.0737  0.3002   926.6463  0.161407 -422.981995 -422.974975 -422.974031 -423.013170  28.631 -1834.022437 -1846.504218 -1857.173126 -1704.074108
83775    gdb_83776                CN1C2CCC3OC2C13       2.95619    1.736080    1.520490   1.2552   77.27 -0.2085  0.0742  0.2827   968.1066  0.173583 -403.101981 -403.094937 -403.093993 -403.132977  29.368 -1897.043793 -1910.399067 -1921.660971 -1760.245576
83776    gdb_83777                CN1C2COC3CC2C13       2.98798    1.744660    1.517430   2.1882   77.98 -0.2046  0.0776  0.2822   966.9045  0.173340 -403.091481 -403.084457 -403.083512 -403.122421  29.387 -1890.454949 -1903.822773 -1915.084049 -1753.621591
83777    gdb_83778                OC1C2CCC3CC2C13       2.64134    1.784130    1.596650   1.6694   79.91 -0.2496  0.0618  0.3115   962.0804  0.186181 -387.070982 -387.063769 -387.062825 -387.102090  30.457 -2026.195813 -2040.334218 -2052.189118 -1883.090503
83778    gdb_83779                OC1C2CCC3CN2C13       2.68291    1.857340    1.665640   1.2215   76.73 -0.2099  0.0597  0.2696   924.9938  0.174682 -403.104731 -403.097736 -403.096792 -403.135593  29.468 -1898.769443 -1912.155465 -1923.417369 -1761.887140
83779    gdb_83780                OC1C2CCC3OC2C13       2.73481    1.815730    1.623400   0.6430   72.27 -0.2376  0.0563  0.2940   916.1742  0.162202 -422.994742 -422.987779 -422.986835 -423.025704  28.946 -1842.021294 -1854.538844 -1865.207752 -1711.939306
83780    gdb_83781                OC1C2COC3CC2C13       2.77041    1.892370    1.697900   2.1138   72.80 -0.2435  0.0730  0.3165   894.5033  0.162873 -422.994417 -422.987897 -422.986953 -423.024846  28.170 -1841.817354 -1854.612890 -1865.281798 -1711.400903
83781    gdb_83782                OC1C2COC3CN2C13       2.81827    1.906600    1.693550   1.4064   70.09 -0.2195  0.0569  0.2764   879.9049  0.150234 -439.019524 -439.012713 -439.011769 -439.050326  28.080 -1708.968051 -1720.691801 -1730.767713 -1585.163035
83782    gdb_83783                OC1C2OCC3CC2C13       2.80304    1.859950    1.655130   1.5484   73.05 -0.2442  0.0727  0.3169   904.8492  0.162455 -422.990553 -422.983771 -422.982827 -423.021275  28.591 -1839.392659 -1852.023788 -1862.692696 -1709.160068
83783    gdb_83784                OC1C2OCC3OC2C13       2.89164    1.899010    1.681040   0.6621   65.54 -0.2386  0.0581  0.2967   860.5007  0.138373 -458.909925 -458.903422 -458.902478 -458.940488  26.997 -1652.464630 -1663.493101 -1672.976017 -1535.247204
83784    gdb_83785                CC1C2C3NC3CCN12       2.31742    1.749890    1.503620   1.8328   81.58 -0.2087  0.0648  0.2735  1020.0223  0.185716 -383.218376 -383.210495 -383.209551 -383.250372  31.821 -1957.811765 -1971.530367 -1983.385267 -1814.903493
83785    gdb_83786                CC1C2C3OC3CCN12       2.33079    1.784990    1.522880   0.9343   77.77 -0.2182  0.0670  0.2852   995.7812  0.172856 -403.104300 -403.096462 -403.095518 -403.136379  31.084 -1898.498987 -1911.356018 -1922.617923 -1762.380362
83786    gdb_83787                CC1C2CCC3CC3C12       2.21273    1.671020    1.423130   0.2293   87.88 -0.2346  0.0723  0.3068  1090.1127  0.209180 -351.137176 -351.129059 -351.128114 -351.169269  33.413 -2204.066377 -2219.415247 -2232.455511 -2048.464225
83787    gdb_83788                CC1C2CCC3OC3C12       2.56635    1.655330    1.397930   1.6996   81.16 -0.2495  0.0790  0.3285  1043.5541  0.184944 -387.076451 -387.068647 -387.067702 -387.108322  31.677 -2029.627660 -2043.395207 -2055.249480 -1887.001139
83788    gdb_83789                CC1C2COC3CC3C12       2.35915    1.733930    1.533440   1.3197   81.23 -0.2356  0.0767  0.3123  1014.7295  0.185057 -387.060076 -387.052383 -387.051439 -387.091670  31.712 -2019.352200 -2033.189401 -2045.044301 -1876.551859
83789    gdb_83790                CC1C2COC3CC3N12       2.65271    1.674610    1.408220   1.5772   77.94 -0.2132  0.0770  0.2902  1014.8427  0.172680 -403.088862 -403.081177 -403.080233 -403.120637  31.242 -1888.811503 -1901.764543 -1913.026447 -1752.502115
83790    gdb_83791                CC1C2OCC3CC3C12       2.59389    1.657830    1.420450   1.2752   81.36 -0.2323  0.0793  0.3116  1036.4821  0.184893 -387.062552 -387.054764 -387.053820 -387.094434  31.718 -2020.905912 -2034.683500 -2046.538400 -1878.286294
83791    gdb_83792                CC1C2OCC3CN3C12       2.34028    1.767910    1.498440   1.2830   78.01 -0.2095  0.0710  0.2804  1004.0759  0.172710 -403.082702 -403.074803 -403.073858 -403.114881  31.227 -1884.946047 -1897.764801 -1909.026078 -1748.890173
83792    gdb_83793                CC1C2OCC3NC3C12       2.59672    1.710110    1.453620   2.6600   78.47 -0.2285  0.0682  0.2967  1006.6671  0.173305 -403.106091 -403.098408 -403.097464 -403.137896  30.922 -1899.622855 -1912.577151 -1923.839055 -1763.332293
83793    gdb_83794                CC1C2OCC3OC3C12       2.61704    1.745380    1.482760   2.3653   74.58 -0.2470  0.0780  0.3249   979.5655  0.160497 -422.991425 -422.983827 -422.982883 -423.023205  30.155 -1839.939847 -1852.058928 -1862.727836 -1710.371161
83794    gdb_83795                CN1C2CCC3NC3C12       2.59871    1.678590    1.398980   2.2764   81.64 -0.2034  0.0687  0.2722  1033.7670  0.185626 -383.221316 -383.213495 -383.212550 -383.253201  31.700 -1959.656641 -1973.412894 -1985.267166 -1816.678716
83795    gdb_83796                CN1C2CCC3OC3C12       2.62470    1.712630    1.427240   1.8563   77.80 -0.2150  0.0753  0.2904  1006.3980  0.172862 -403.106607 -403.098870 -403.097926 -403.138487  30.903 -1899.946650 -1912.867060 -1924.128964 -1763.703151
83796    gdb_83797                CN1C2COC3CC3C12       2.43755    1.785840    1.553200   1.1415   78.17 -0.2128  0.0836  0.2965   980.8211  0.172879 -403.091932 -403.084301 -403.083356 -403.123484  30.981 -1890.737955 -1903.724882 -1914.986158 -1754.288633
83797    gdb_83798                OC1C2CCC3CC3C12       2.50696    1.673450    1.397280   1.2985   80.56 -0.2312  0.0755  0.3067  1034.0382  0.185795 -387.069947 -387.062308 -387.061364 -387.101497  31.863 -2025.546341 -2039.417428 -2051.272328 -1882.718390
83798    gdb_83799                OC1C2CCC3CN3C12       2.31346    1.835800    1.552230   2.3468   77.69 -0.2074  0.0596  0.2671   979.3953  0.173652 -403.099408 -403.091805 -403.090861 -403.130932  31.164 -1895.429213 -1908.433709 -1919.695613 -1758.962320
83799    gdb_83800                OC1C2CCC3OC3C12       2.55453    1.776910    1.480540   3.0867   73.34 -0.2317  0.0725  0.3042   967.7549  0.162043 -423.004454 -422.997312 -422.996368 -423.035648  29.705 -1848.115661 -1860.520887 -1871.189795 -1718.179255
83800    gdb_83801                OC1C2CCN3CC3C12       2.58915    1.678640    1.419830   2.5845   77.60 -0.2124  0.0661  0.2785  1006.7008  0.173853 -403.103359 -403.095852 -403.094908 -403.134812  31.043 -1897.908501 -1910.973238 -1922.235142 -1761.397055
83801    gdb_83802                OC1C2COC3CC3C12       2.42803    1.836370    1.633390   2.4699   73.42 -0.2290  0.0731  0.3021   939.4071  0.161937 -422.988491 -422.981399 -422.980455 -423.019519  29.764 -1838.098735 -1850.535336 -1861.204244 -1708.058163
83802    gdb_83803                OC1C2OCC3CC3C12       2.61111    1.736410    1.485730   2.2192   73.80 -0.2263  0.0730  0.2993   970.1255  0.161487 -422.987625 -422.980303 -422.979359 -423.019007  30.191 -1837.555312 -1849.847586 -1860.516494 -1707.736878
83803    gdb_83804                OC1C2OCC3CN3C12       2.40905    1.880400    1.597800   1.3510   70.57 -0.2098  0.0543  0.2641   928.0281  0.149453 -439.009963 -439.002546 -439.001602 -439.041492  29.689 -1702.968437 -1714.311917 -1724.387829 -1579.619621
83804    gdb_83805                OC1C2OCC3NC3C12       2.62654    1.830270    1.529830   4.2080   70.70 -0.2171  0.0588  0.2759   932.1497  0.150312 -439.033951 -439.026982 -439.026037 -439.064956  28.898 -1718.021123 -1729.645727 -1739.721012 -1594.343492
83805    gdb_83806                OC1C2OCC3OC3C12       2.66599    1.841120    1.547480   3.7757   66.91 -0.2299  0.0691  0.2990   912.0310  0.137324 -458.916336 -458.909317 -458.908373 -458.947438  28.476 -1656.487591 -1667.192267 -1676.675183 -1539.608392
83806    gdb_83807               CC1=CCCC2C(O)C12       2.04203    1.810030    1.240580   1.5638   84.15 -0.2233  0.0166  0.2399  1114.1898  0.183693 -387.094404 -387.085812 -387.084868 -387.127282  33.871 -2040.893329 -2054.166399 -2066.021299 -1898.898710
83807    gdb_83808               CC1=CCOC2C(O)C12       2.18566    1.811550    1.272840   1.9782   77.15 -0.2215  0.0134  0.2349  1061.6785  0.159566 -423.011125 -423.002864 -423.001920 -423.043723  32.198 -1852.301774 -1864.004817 -1874.673725 -1723.246391
83808    gdb_83809               CC1C2CCC=C(C)C12       1.93374    1.803770    1.195900   0.2214   91.53 -0.2189  0.0285  0.2474  1178.8993  0.207193 -351.169996 -351.161046 -351.160101 -351.203163  35.278 -2224.661222 -2239.487377 -2252.527642 -2069.733015
83809    gdb_83810               CC1C2OCC=C(C)C12       2.07531    1.792710    1.236320   1.3306   84.66 -0.2246  0.0190  0.2436  1122.3051  0.182667 -387.087288 -387.078445 -387.077501 -387.120500  33.923 -2036.427975 -2049.543540 -2061.398440 -1894.642944
83810    gdb_83811                 CC12C=CCCC1C2O       2.13936    1.651280    1.374970   1.6540   83.82 -0.2261  0.0098  0.2359  1089.6477  0.183554 -387.092220 -387.083621 -387.082676 -387.124880  34.149 -2039.522849 -2052.791527 -2064.645800 -1897.391433
83811    gdb_83812                 CC12C=CCOC1C2O       2.19511    1.774620    1.398800   2.1349   76.74 -0.2214  0.0084  0.2299  1031.1337  0.159274 -423.007778 -422.999476 -422.998532 -423.040145  32.582 -1850.201501 -1861.878816 -1872.547724 -1721.001163
83812    gdb_83813                 CC12N=COCC1C2O       2.37980    1.727250    1.503450   2.5024   72.22 -0.2319  0.0094  0.2413   982.5610  0.148133 -439.077286 -439.069154 -439.068210 -439.109438  31.598 -1745.214226 -1756.109037 -1766.184949 -1622.256347
83813    gdb_83814                 CC1C2CCC=CC12C       2.06720    1.622350    1.330990   0.2145   91.24 -0.2250  0.0241  0.2491  1150.9373  0.207029 -351.167401 -351.158439 -351.157495 -351.200383  35.533 -2223.032836 -2237.851461 -2250.892353 -2067.988540
83814    gdb_83815                 CC1C2CCC=CC12O       2.09940    1.634780    1.341660   1.1832   83.71 -0.2292  0.0171  0.2463  1104.8043  0.183061 -387.090178 -387.081382 -387.080438 -387.123125  34.562 -2038.241476 -2051.386534 -2063.241434 -1896.290155
83815    gdb_83816                 CC1C2COC=NC12C       2.21987    1.703490    1.449880   1.9526   79.51 -0.2283  0.0246  0.2529  1045.9947  0.171558 -403.155299 -403.146579 -403.145635 -403.188392  33.018 -1930.501318 -1942.804887 -1954.066791 -1795.018987
83816    gdb_83817                 CC1C2OCC=CC12C       2.11466    1.726750    1.376000   1.2136   84.34 -0.2286  0.0140  0.2426  1088.2662  0.182432 -387.084232 -387.075365 -387.074421 -387.117265  34.228 -2034.510307 -2047.610813 -2059.465713 -1892.612952
83817    gdb_83818                 CC1C2OCC=CC12O       2.16419    1.733720    1.379940   1.8316   76.92 -0.2285  0.0022  0.2307  1042.9722  0.158885 -423.007340 -422.998859 -422.997915 -423.039956  32.966 -1849.926652 -1861.491643 -1872.160551 -1720.882564
83818    gdb_83819                 OC1C2CCC=CC12O       2.17819    1.663420    1.377520   2.7817   76.36 -0.2346 -0.0005  0.2341  1044.4018  0.159844 -423.015164 -423.006850 -423.005905 -423.047551  33.032 -1854.836283 -1866.506068 -1877.174348 -1725.648495
83819    gdb_83820                 OC1C2OCC=CC12O       2.22371    1.792820    1.410450   1.4309   69.23 -0.2246  0.0021  0.2267   985.0540  0.135511 -458.928703 -458.920660 -458.919716 -458.960852  31.487 -1664.247994 -1674.310101 -1683.793017 -1548.025797
83820    gdb_83821                 CC1C2CC=CCOC12       2.76473    1.479090    1.178390   0.9133   83.84 -0.2321  0.0243  0.2565  1136.2528  0.183932 -387.075991 -387.067661 -387.066717 -387.108674  32.730 -2029.339006 -2042.776483 -2054.631383 -1887.222022
83821    gdb_83822                 CC1C2CCC=CCC12       2.70892    1.368840    1.093600   0.3031   90.59 -0.2303  0.0304  0.2607  1223.0536  0.208264 -351.156688 -351.148124 -351.147180 -351.189450  34.293 -2216.310332 -2231.378706 -2244.419598 -2061.127984
83822    gdb_83823                 CC1C2CCN=COC12       2.76202    1.500990    1.209610   2.1328   79.69 -0.2345  0.0249  0.2594  1101.8296  0.172612 -403.139677 -403.131439 -403.130494 -403.172429  31.770 -1920.698372 -1933.304401 -1944.565677 -1785.002061
83823    gdb_83824                 CC1C2COC=NCC12       2.90732    1.418060    1.151540   2.5479   78.87 -0.2347  0.0259  0.2606  1125.8594  0.173378 -403.138427 -403.130307 -403.129363 -403.170887  31.579 -1919.913986 -1932.594061 -1943.855965 -1784.034442
83824    gdb_83825                 CN1C2COC=NCC12       2.97052    1.472420    1.179810   1.8426   75.61 -0.2263  0.0187  0.2450  1082.9664  0.161364 -419.167408 -419.159426 -419.158481 -419.199741  30.743 -1789.495653 -1801.373144 -1812.041424 -1659.913790
83825    gdb_83826                 OC1C2CC=CCOC12       2.74416    1.557170    1.228280   2.1276   76.19 -0.2319  0.0206  0.2525  1063.6539  0.160780 -423.000320 -422.992507 -422.991563 -423.032484  31.066 -1845.521539 -1857.505706 -1868.174614 -1716.193817
83826    gdb_83827                 OC1C2CCC=CCC12       2.71829    1.424660    1.130550   1.1877   83.29 -0.2279  0.0317  0.2596  1152.6648  0.184909 -387.081558 -387.073409 -387.072465 -387.113881  32.814 -2032.832348 -2046.383405 -2058.238305 -1890.489462
83827    gdb_83828                 OC1C2CCN=COC12       2.76313    1.579520    1.258160   1.5976   72.22 -0.2395  0.0162  0.2557  1030.9615  0.149200 -439.062769 -439.054994 -439.054050 -439.094985  30.277 -1736.104677 -1747.223509 -1757.299421 -1613.186960
83828    gdb_83829                 OC1C2COC=NCC12       2.91703    1.479760    1.193410   3.4501   71.65 -0.2340  0.0292  0.2632  1055.8915  0.149983 -439.062803 -439.055084 -439.054140 -439.094865  30.114 -1736.126013 -1747.279985 -1757.355897 -1613.111658
83829    gdb_83830               CC1C2CCCC(=O)C12       2.02912    1.711390    1.243510   3.3130   82.48 -0.2296 -0.0091  0.2205  1121.6030  0.184272 -387.118595 -387.110189 -387.109245 -387.151525  32.903 -2056.073399 -2069.463186 -2081.318086 -1914.111410
83830    gdb_83831               CC1C2CCCC(=O)N12       2.25742    1.812980    1.236830   3.6505   79.06 -0.2359  0.0117  0.2476  1078.0061  0.172584 -403.172151 -403.163875 -403.162931 -403.204949  31.952 -1941.076100 -1953.658283 -1964.920187 -1805.408654
83831    gdb_83832               CC1C2CCNC(=O)C12       2.05194    1.840790    1.275730   3.7201   78.87 -0.2336  0.0238  0.2575  1076.6511  0.173804 -403.186347 -403.178153 -403.177208 -403.219004  32.016 -1949.984218 -1962.617856 -1973.879133 -1814.228293
83832    gdb_83833               CC1C2CCNC(=O)N12       2.22706    1.917560    1.282890   4.4688   75.61 -0.2387  0.0498  0.2885  1036.4525  0.161731 -419.234725 -419.226562 -419.225618 -419.267336  31.395 -1831.737677 -1843.501588 -1854.170496 -1702.330261
83833    gdb_83834               CC1C2CCOC(=N)C12       2.11676    1.828440    1.314920   3.2104   80.24 -0.2479  0.0213  0.2692  1063.8694  0.173178 -403.158969 -403.150782 -403.149838 -403.191747  31.889 -1932.804276 -1945.442307 -1956.704211 -1797.124280
83834    gdb_83835               CC1C2CCOC(=O)C12       2.09920    1.872640    1.313310   4.4426   74.94 -0.2547  0.0073  0.2619  1043.2614  0.160961 -423.060067 -423.052034 -423.051090 -423.092692  30.979 -1883.013319 -1894.859434 -1905.528342 -1753.974879
83835    gdb_83836               CC1C2CCOC(=O)N12       2.28473    1.935990    1.302640   5.1150   71.83 -0.2555  0.0324  0.2879  1010.2791  0.149183 -439.108118 -439.100279 -439.099335 -439.140431  29.994 -1764.561583 -1775.640254 -1785.716166 -1641.704734
83836    gdb_83837               CC1C2CNCC(=O)C12       2.04144    1.756540    1.258610   3.0032   78.69 -0.2104 -0.0150  0.1954  1091.0576  0.173138 -403.153519 -403.145243 -403.144299 -403.186318  32.232 -1929.384352 -1941.966535 -1953.228439 -1793.717534
83837    gdb_83838               CC1C2CNCC(=O)N12       2.28464    1.831410    1.252160   3.4500   75.40 -0.2187  0.0056  0.2242  1049.2994  0.161442 -419.206723 -419.198595 -419.197651 -419.239326  31.289 -1814.166170 -1825.952044 -1836.620952 -1684.753733
83838    gdb_83839               CC1C2COCC(=O)C12       2.04866    1.809950    1.267960   3.2138   75.18 -0.2296 -0.0211  0.2085  1066.2362  0.160110 -423.030901 -423.022733 -423.021789 -423.063680  31.363 -1864.711392 -1876.472793 -1887.141701 -1735.769588
83839    gdb_83840               CC1C2COCC(=O)N12       2.09909    2.025290    1.400000   3.6043   72.18 -0.2380 -0.0044  0.2336   987.8931  0.148677 -439.083956 -439.076022 -439.075078 -439.116313  30.253 -1749.399711 -1760.418769 -1770.494681 -1626.570471
83840    gdb_83841                 CC1C2N1CCCC2=O       2.10173    1.756800    1.273050   2.8607   79.35 -0.2252 -0.0211  0.2041  1083.6346  0.172188 -403.151532 -403.143297 -403.142353 -403.184198  32.134 -1928.137492 -1940.745402 -1952.007307 -1792.387215
83841    gdb_83842                 CC1C2N1CCNC2=O       2.43945    1.574630    1.036150   3.2703   76.89 -0.2301  0.0189  0.2490  1169.7790  0.161195 -419.224618 -419.216333 -419.215389 -419.257576  31.599 -1825.395443 -1837.082798 -1847.751706 -1696.205773
83842    gdb_83843                 CC1C2N1CCOC2=N       2.18701    1.875580    1.336140   2.5441   76.90 -0.2308  0.0130  0.2438  1030.3412  0.161115 -419.192334 -419.184302 -419.183358 -419.225000  31.079 -1805.136943 -1816.983057 -1827.651965 -1675.764040
83843    gdb_83844                 CC1C2N1CCOC2=O       2.17875    1.908440    1.335780   3.3624   71.64 -0.2380 -0.0014  0.2366  1010.3416  0.148858 -439.093389 -439.085489 -439.084545 -439.125922  30.194 -1755.319003 -1766.359396 -1776.435308 -1632.600205
83844    gdb_83845               CC1C2OCCC(=O)C12       2.15727    1.745020    1.281870   2.0600   75.99 -0.2376 -0.0179  0.2197  1062.2520  0.159959 -423.036920 -423.028751 -423.027807 -423.069714  31.404 -1868.488369 -1880.249142 -1890.918050 -1739.555977
83845    gdb_83846               CC1C2OCOC(=N)C12       2.23571    1.864790    1.349550   2.0410   73.11 -0.2563  0.0121  0.2684  1009.5481  0.149116 -439.082777 -439.074860 -439.073916 -439.115367  30.234 -1748.659878 -1759.689603 -1769.765515 -1625.976848
83846    gdb_83847               CC1C2OCOC(=O)C12       2.23015    1.892530    1.351040   3.5101   67.95 -0.2648 -0.0030  0.2618   989.3610  0.136852 -458.983499 -458.975719 -458.974775 -459.015968  29.351 -1698.632978 -1708.860119 -1718.343035 -1582.611583
83847    gdb_83848               CN1C2CCCC(=O)C12       2.09234    1.761900    1.275530   3.3692   79.63 -0.2315 -0.0219  0.2096  1081.2791  0.172283 -403.148116 -403.139826 -403.138881 -403.180971  32.062 -1925.993921 -1938.567319 -1949.828595 -1790.362243
83848    gdb_83849               CN1C2CCNC(=O)C12       2.12325    1.894860    1.305340   4.1706   75.76 -0.2321  0.0106  0.2426  1037.4075  0.161798 -419.215876 -419.207765 -419.206821 -419.248501  31.221 -1819.909759 -1831.706301 -1842.375209 -1690.511129
83849    gdb_83850               CN1C2CCOC(=N)C12       2.19197    1.879990    1.345140   3.4538   77.25 -0.2330  0.0078  0.2409  1025.3382  0.161298 -419.189432 -419.181396 -419.180452 -419.221982  31.018 -1803.315911 -1815.159516 -1825.828424 -1673.870217
83850    gdb_83851               CN1C2CCOC(=O)C12       2.17425    1.925630    1.344450   4.2282   71.89 -0.2433 -0.0070  0.2363  1004.6733  0.149030 -439.088888 -439.080978 -439.080033 -439.121391  30.140 -1752.494585 -1763.528703 -1773.603988 -1629.756962
83851    gdb_83852               CN1C2CNCC(=O)C12       2.09792    1.815010    1.288960   2.5635   75.67 -0.2186 -0.0283  0.1903  1051.6654  0.161081 -419.182240 -419.174054 -419.173110 -419.215005  31.444 -1798.802867 -1810.552345 -1821.221253 -1669.492087
83852    gdb_83853               CN1C2COCC(=O)C12       2.09978    1.878410    1.300980   2.6866   72.19 -0.2402 -0.0343  0.2059  1025.9978  0.148004 -439.059128 -439.051038 -439.050094 -439.091882  30.595 -1733.819917 -1744.741084 -1754.816996 -1611.239799
83853    gdb_83854               OC1C2CCCC(=O)C12       2.13187    1.744080    1.301270   2.4763   75.33 -0.2312 -0.0087  0.2225  1052.3889  0.161023 -423.045144 -423.037178 -423.036234 -423.077566  31.373 -1873.649003 -1885.537161 -1896.206069 -1744.483178
83854    gdb_83855               OC1C2CCNC(=O)C12       2.20430    1.814660    1.349300   3.7570   71.63 -0.2407  0.0071  0.2479  1007.6510  0.150618 -439.109306 -439.101655 -439.100711 -439.141386  30.192 -1765.307064 -1776.503707 -1786.579619 -1642.304005
83855    gdb_83856               OC1C2CCOC(=N)C12       2.27017    1.806380    1.386470   3.2098   73.05 -0.2450  0.0090  0.2540   997.8762  0.149773 -439.081672 -439.073967 -439.073023 -439.113819  30.379 -1747.966480 -1759.129238 -1769.205150 -1625.005464
83856    gdb_83857               OC1C2CCOC(=O)C12       2.25362    1.840120    1.385400   4.2501   67.86 -0.2548 -0.0067  0.2481   978.2139  0.137450 -458.981836 -458.974219 -458.973275 -459.014017  29.535 -1697.589430 -1707.918856 -1717.401772 -1581.387313
83857    gdb_83858               OC1C2CNCC(=O)C12       2.14213    1.794720    1.318540   2.5384   71.63 -0.2103 -0.0151  0.1952  1022.0270  0.149798 -439.079850 -439.071986 -439.071042 -439.112243  30.735 -1746.823159 -1757.886142 -1767.962054 -1624.016510
83858    gdb_83859               OC1C2COCC(=O)C12       2.13790    1.861730    1.329620   2.8112   68.03 -0.2303 -0.0215  0.2088   997.2677  0.136821 -458.956759 -458.949014 -458.948070 -458.989118  29.856 -1681.853387 -1692.102491 -1701.585407 -1565.762967
83859    gdb_83860               OC1C2NCCC(=O)C12       2.26289    1.737730    1.314060   4.6140   72.21 -0.2290 -0.0128  0.2162  1020.5160  0.149715 -439.084634 -439.077024 -439.076080 -439.116722  30.265 -1749.825162 -1761.047533 -1771.123445 -1626.827123
83860    gdb_83861               OC1C2OCCC(=O)C12       2.31182    1.745190    1.333760   3.0492   68.67 -0.2397 -0.0193  0.2204   996.5204  0.136787 -458.961116 -458.953542 -458.952598 -458.993184  29.660 -1684.587444 -1694.943852 -1704.426768 -1568.314418
83861    gdb_83862               OC1C2OCOC(=N)C12       2.37545    1.852520    1.380050   3.2703   66.13 -0.2460  0.0065  0.2526   956.7333  0.125666 -475.003855 -474.996446 -474.995502 -475.035837  28.709 -1562.802379 -1572.373147 -1581.263067 -1452.852762
83862    gdb_83863               OC1C2OCOC(=O)C12       2.36401    1.881980    1.381810   4.3506   61.00 -0.2607 -0.0092  0.2515   936.5957  0.113405 -494.904534 -494.897251 -494.896307 -494.936462  27.812 -1512.748496 -1521.509777 -1529.806701 -1409.502558
83863    gdb_83864                CC1C2C(C)OCCN12       2.07447    1.818720    1.333440   0.4763   81.80 -0.2129  0.0842  0.2971  1093.0244  0.195523 -404.326961 -404.318357 -404.317413 -404.359566  34.086 -2037.878148 -2052.031614 -2064.479510 -1888.718631
83864    gdb_83865                CC1C2C(O)CCCN12       1.94636    1.860550    1.272210   2.1103   81.63 -0.2101  0.0671  0.2772  1108.9027  0.195688 -404.326330 -404.317472 -404.316528 -404.359512  34.620 -2037.482190 -2051.476268 -2063.924164 -1888.684746
83865    gdb_83866                CC1C2CCCC(C)C12       1.86210    1.746730    1.209930   0.1161   91.75 -0.2539  0.0738  0.3277  1209.1833  0.231523 -352.367525 -352.358475 -352.357530 -352.400560  36.475 -2348.269827 -2364.810337 -2379.036594 -2179.887827
83866    gdb_83867                CC1C2CCCC(O)C12       1.89828    1.797140    1.240760   1.3478   84.78 -0.2516  0.0708  0.3224  1147.8316  0.207864 -388.292757 -388.283839 -388.282895 -388.325970  35.293 -2165.019002 -2179.864610 -2192.905502 -2009.863636
83867    gdb_83868                CC1C2CCOC(C)C12       1.99885    1.795250    1.299800   1.1776   85.05 -0.2409  0.0773  0.3182  1129.0826  0.207382 -388.293205 -388.284406 -388.283462 -388.326029  34.945 -2165.300126 -2180.220407 -2193.261299 -2009.900659
83868    gdb_83869                CC1C2COCC(C)C12       1.87548    1.824280    1.236420   1.3586   84.55 -0.2421  0.0697  0.3118  1154.3911  0.207633 -388.283690 -388.274837 -388.273893 -388.316670  34.892 -2159.329378 -2174.215774 -2187.256666 -2004.027803
83869    gdb_83870                CC1C2COCC(C)N12       1.94724    1.876240    1.277730   1.5754   81.83 -0.2112  0.0772  0.2883  1112.0867  0.195372 -404.318994 -404.310269 -404.309325 -404.351830  34.272 -2032.878784 -2046.956321 -2059.404217 -1883.864222
83870    gdb_83871                CC1C2COCC(O)C12       1.92253    1.868410    1.266180   0.3141   77.60 -0.2408  0.0643  0.3052  1094.8166  0.184124 -424.207592 -424.198958 -424.198014 -424.240514  33.653 -1975.243965 -1988.490052 -2000.344952 -1833.020932
83871    gdb_83872                CC1C2OCCC(C)C12       1.96890    1.775300    1.254180   1.3140   85.13 -0.2366  0.0761  0.3127  1147.3968  0.207159 -388.286977 -388.278065 -388.277121 -388.320081  35.045 -2161.392000 -2176.241373 -2189.282265 -2006.168236
83872    gdb_83873                CC1C2OCCC(O)C12       1.99975    1.835790    1.291200   1.9128   78.15 -0.2414  0.0708  0.3122  1084.6725  0.183599 -424.211572 -424.202877 -424.201933 -424.244702  33.777 -1977.741451 -1990.949260 -2002.804160 -1835.648940
83873    gdb_83874                CC1C2OCCN(C)C12       2.02707    1.848530    1.287760   1.0266   82.35 -0.1938  0.0783  0.2721  1107.0989  0.195056 -404.318480 -404.309555 -404.308611 -404.351725  34.282 -2032.556244 -2046.508279 -2058.956175 -1883.798333
83874    gdb_83875                CC1C2OCOC(C)C12       2.09262    1.835480    1.336790   1.7445   77.99 -0.2454  0.0788  0.3242  1072.9712  0.183567 -424.217453 -424.208973 -424.208028 -424.250046  33.220 -1981.431831 -1994.774555 -2006.628827 -1839.002348
83875    gdb_83876                CC1CCCC2C(O)C12       2.00169    1.767430    1.270880   1.3790   84.70 -0.2463  0.0672  0.3135  1135.3735  0.207828 -388.295165 -388.286383 -388.285439 -388.327988  35.180 -2166.530043 -2181.460992 -2194.501884 -2011.129949
83876    gdb_83877                CC1CCOC2C(O)C12       2.11880    1.800220    1.322820   1.8920   77.44 -0.2323  0.0748  0.3071  1071.5568  0.184091 -424.213827 -424.205516 -424.204572 -424.246255  33.258 -1979.156483 -1992.605256 -2004.460156 -1836.623462
83877    gdb_83878                CC1COCC2C(O)C12       2.02617    1.840750    1.302360   1.9009   77.56 -0.2394  0.0622  0.3016  1080.0833  0.184084 -424.211325 -424.202827 -424.201882 -424.243921  33.518 -1977.586456 -1990.917885 -2002.772157 -1835.158856
83878    gdb_83879                  CC1COCC2C1N2C       2.22601    1.612520    1.246080   1.1494   81.96 -0.2177  0.0856  0.3033  1137.9213  0.195561 -404.322672 -404.313969 -404.313025 -404.355508  34.035 -2035.186762 -2049.278104 -2061.726000 -1886.172200
83879    gdb_83880                CC1OCCC2C(O)C12       2.15613    1.812510    1.371220   2.3329   77.49 -0.2287  0.0721  0.3008  1055.3946  0.184520 -424.220284 -424.212129 -424.211184 -424.252480  32.937 -1983.208309 -1996.754973 -2008.609246 -1840.529705
83880    gdb_83881                  CC1OCCC2C1N2C       2.30482    1.601410    1.313050   1.1536   81.56 -0.2176  0.0822  0.2997  1112.4352  0.195576 -404.323894 -404.315202 -404.314258 -404.356722  34.131 -2035.953578 -2050.051823 -2062.499719 -1886.933996
83881    gdb_83882                CC1OCOC2C(O)C12       2.18720    1.896310    1.387190   2.4155   70.51 -0.2340  0.0736  0.3076  1007.6162  0.159915 -460.142228 -460.134091 -460.133147 -460.174552  31.841 -1797.894234 -1809.674460 -1820.343368 -1668.410889
83882    gdb_83883                CN1C2CCCC(O)C12       1.98356    1.829960    1.266700   2.5683   81.73 -0.2123  0.0677  0.2800  1108.9163  0.195779 -404.325436 -404.316576 -404.315632 -404.358758  34.499 -2036.921197 -2050.914020 -2063.361916 -1888.211604
83883    gdb_83884                CN1C2COCC(O)C12       2.07929    1.914760    1.418240   1.6067   74.37 -0.2243  0.0672  0.2916  1016.3612  0.172310 -440.243657 -440.235326 -440.234382 -440.276246  32.555 -1849.270906 -1861.817948 -1873.079852 -1713.216287
83884    gdb_83885                CN1CCOC2C(O)C12       2.19531    1.776320    1.311640   3.1360   75.22 -0.2111  0.0703  0.2814  1058.8428  0.172170 -440.241044 -440.232827 -440.231883 -440.273550  32.238 -1847.631225 -1860.249803 -1871.511707 -1711.524522
83885    gdb_83886                OC1C2CCCC(O)C12       2.04550    1.819220    1.299450   3.0279   76.99 -0.2452  0.0578  0.3029  1074.2424  0.184831 -424.222621 -424.214241 -424.213297 -424.255111  33.635 -1984.674798 -1998.080272 -2009.935172 -1842.180681
83886    gdb_83887                OC1C2COCC(O)C12       2.08327    1.891430    1.333880   3.3093   69.85 -0.2371  0.0515  0.2886  1018.5654  0.161121 -460.137848 -460.129801 -460.128857 -460.170054  31.891 -1795.145744 -1806.982447 -1817.651355 -1665.588354
83887    gdb_83888                OC1C2OCCC(O)C12       2.14631    1.890890    1.365640   2.0911   69.76 -0.2481  0.0685  0.3165  1005.0732  0.160966 -460.140828 -460.132938 -460.131994 -460.172954  31.643 -1797.015721 -1808.950942 -1819.619850 -1667.408130
83888    gdb_83889                 CC1C2CCCC12C#C       2.43272    1.402070    1.174220   1.0613   89.59 -0.2303  0.0549  0.2851  1178.5227  0.182651 -349.930035 -349.920885 -349.919940 -349.963786  35.058 -2074.426155 -2087.349703 -2099.203975 -1933.235375
83889    gdb_83890                 CC1C2CCCC12C#N       2.42302    1.415780    1.183000   4.6071   83.71 -0.2699  0.0360  0.3060  1149.8491  0.172664 -366.039252 -366.030523 -366.029579 -366.072733  32.768 -1994.356634 -2006.655183 -2017.917087 -1859.373800
83890    gdb_83891                 CC1C2CCNC12C#N       2.32526    1.540250    1.199180   3.8859   81.01 -0.2299  0.0243  0.2542  1113.9017  0.161117 -382.075282 -382.066890 -382.065945 -382.108093  32.139 -1868.361612 -1879.982451 -1890.650732 -1739.335721
83891    gdb_83892                 CC1C2CCOC12C#C       2.42297    1.523370    1.216060   1.8181   82.78 -0.2287  0.0383  0.2670  1114.5874  0.158391 -385.846765 -385.838038 -385.837093 -385.879908  33.395 -1885.840248 -1897.251499 -1907.919779 -1757.382880
83892    gdb_83893                 CC1C2CCOC12C#N       2.41089    1.539920    1.224100   4.9334   76.99 -0.2599  0.0184  0.2783  1087.5006  0.148265 -401.953564 -401.945214 -401.944270 -401.986542  31.202 -1804.253410 -1815.012052 -1825.087964 -1682.069877
83893    gdb_83894                 CC1C2COCC12C#C       2.60687    1.423740    1.200350   1.0847   82.68 -0.2404  0.0446  0.2850  1119.1848  0.158995 -385.851895 -385.843291 -385.842347 -385.884695  33.192 -1889.059369 -1900.547803 -1911.216711 -1760.386766
83894    gdb_83895                 CC1C2COCC12C#N       2.59674    1.437150    1.209130   3.5092   76.98 -0.2689  0.0246  0.2935  1090.9486  0.148912 -401.959404 -401.951197 -401.950253 -401.992009  30.953 -1807.918062 -1818.766438 -1828.842350 -1685.500469
83895    gdb_83896                 CC1C2OCCC12C#C       2.46223    1.481090    1.185760   0.8066   82.38 -0.2348  0.0472  0.2820  1123.8628  0.158417 -385.847523 -385.838744 -385.837800 -385.880752  33.460 -1886.315899 -1897.694520 -1908.363428 -1757.912498
83896    gdb_83897                 CC1C2OCCC12C#N       2.45028    1.497340    1.194340   3.5112   76.76 -0.2619  0.0272  0.2891  1095.8068  0.148395 -401.955478 -401.947116 -401.946172 -401.988482  31.174 -1805.454462 -1816.205574 -1826.281486 -1683.287245
83897    gdb_83898                 CC1C2OCOC12C#C       2.56173    1.542230    1.230680   0.8503   75.43 -0.2382  0.0270  0.2652  1065.6863  0.134304 -421.766694 -421.758215 -421.757271 -421.799723  31.764 -1699.261742 -1709.050882 -1718.533798 -1583.847776
83898    gdb_83899                 CC1C2OCOC12C#N       2.54850    1.559290    1.238840   3.4243   69.89 -0.2698  0.0057  0.2755  1038.8384  0.124101 -437.871714 -437.863606 -437.862662 -437.904575  29.616 -1616.558565 -1625.691331 -1634.581251 -1507.416553
83899    gdb_83900                 CC1N2CCCC12C#C       2.55877    1.425520    1.201010   1.9132   85.87 -0.2235  0.0418  0.2653  1141.8894  0.170835 -365.965147 -365.956242 -365.955298 -365.998467  34.156 -1947.855079 -1960.043187 -1971.305091 -1812.771217
83900    gdb_83901                 CC1N2CCCC12C#N       2.54598    1.439600    1.209250   5.1915   80.06 -0.2471  0.0217  0.2688  1114.0752  0.160704 -382.072659 -382.064138 -382.063194 -382.105775  31.977 -1866.715656 -1878.255546 -1888.924454 -1737.881155
83901    gdb_83902                 CN1C2CCCC12C#C       2.57932    1.414440    1.204740   1.7616   86.22 -0.2245  0.0451  0.2696  1140.9135  0.170561 -365.961364 -365.952390 -365.951446 -365.994831  34.185 -1945.481213 -1957.626022 -1968.887926 -1810.489594
83902    gdb_83903                 CN1C2CCCC12C#N       2.56639    1.427850    1.212500   5.1742   80.39 -0.2457  0.0251  0.2709  1113.3799  0.160486 -382.069218 -382.060649 -382.059705 -382.102412  32.003 -1864.556397 -1876.066167 -1886.735075 -1735.770843
83903    gdb_83904                 CN1C2CNCC12C#N       2.65816    1.448580    1.230870   4.9281   77.42 -0.2360  0.0221  0.2581  1079.6275  0.149098 -398.107857 -398.099544 -398.098600 -398.140533  31.327 -1740.198546 -1750.979778 -1761.055690 -1617.465316
83904    gdb_83905                 CN1C2COCC12C#C       2.74031    1.440910    1.230080   0.5545   79.37 -0.2299  0.0342  0.2641  1083.7265  0.146842 -401.881807 -401.873317 -401.872373 -401.914557  32.345 -1759.225247 -1769.896037 -1779.971949 -1636.898642
83905    gdb_83906                 CN1C2COCC12C#N       2.72742    1.453870    1.238110   3.8437   73.71 -0.2499  0.0131  0.2630  1056.5576  0.136615 -417.987847 -417.979717 -417.978773 -418.020425  30.241 -1677.162130 -1687.169643 -1696.652559 -1561.104968
83906    gdb_83907                 NC1C2CCNC12C#N       2.40836    1.532080    1.214350   3.2236   78.01 -0.2240  0.0214  0.2454  1081.7423  0.150594 -398.120631 -398.112519 -398.111575 -398.153097  31.418 -1748.214346 -1759.121708 -1769.197620 -1625.349339
83907    gdb_83908                 NC1C2CCOC12C#N       2.48567    1.537940    1.236360   4.0364   74.00 -0.2382  0.0141  0.2522  1056.7881  0.137775 -417.997354 -417.989309 -417.988365 -418.029873  30.546 -1683.127858 -1693.188709 -1702.671625 -1567.033673
83908    gdb_83909                 NC1C2OCCC12C#N       2.58569    1.475400    1.211430   3.9605   73.50 -0.2453  0.0315  0.2768  1065.2845  0.137385 -417.999844 -417.991449 -417.990504 -418.033244  30.915 -1684.690355 -1694.531579 -1704.013867 -1569.149005
83909    gdb_83910                 NC1C2OCOC12C#N       2.64560    1.555670    1.243160   3.2069   66.95 -0.2453  0.0025  0.2478  1010.1615  0.113473 -453.914790 -453.906972 -453.906028 -453.947139  29.090 -1494.984972 -1503.410535 -1511.707459 -1391.899048
83910    gdb_83911                 OC1C2CCCC12C#C       2.62837    1.397200    1.208720   1.8314   82.22 -0.2341  0.0512  0.2853  1117.3741  0.159318 -385.855442 -385.846820 -385.845876 -385.888226  33.639 -1891.285143 -1902.762283 -1913.431191 -1762.602500
83911    gdb_83912                 OC1C2CCCC12C#N       2.61811    1.410550    1.218700   4.9425   76.53 -0.2693  0.0326  0.3019  1088.7021  0.149214 -401.963974 -401.955734 -401.954790 -401.996592  31.405 -1810.785779 -1821.613446 -1831.689358 -1688.376343
83912    gdb_83913                 OC1C2CCNC12C#N       2.49660    1.524760    1.239530   3.6687   73.48 -0.2460  0.0125  0.2585  1051.2487  0.138109 -418.002159 -417.994437 -417.993493 -418.034319  30.028 -1686.143038 -1696.406576 -1705.889492 -1569.823578
83913    gdb_83914                 OC1C2CCOC12C#C       2.58753    1.515510    1.251530   1.8819   75.14 -0.2366  0.0257  0.2623  1054.5387  0.135394 -421.771623 -421.763543 -421.762599 -421.804001  31.573 -1702.354733 -1712.394250 -1721.877166 -1586.532260
83914    gdb_83915                 OC1C2CCOC12C#N       2.57079    1.532000    1.258570   4.2162   69.54 -0.2662  0.0048  0.2710  1028.2715  0.125148 -437.877016 -437.869286 -437.868342 -437.909243  29.466 -1619.885618 -1629.255582 -1638.145502 -1510.345765
83915    gdb_83916                 OC1C2COCC12C#C       2.80850    1.415710    1.226970   1.7693   75.11 -0.2346  0.0399  0.2746  1062.7758  0.136025 -421.776717 -421.768753 -421.767809 -421.808889  31.284 -1705.551264 -1715.663572 -1725.146488 -1589.599524
83916    gdb_83917                 OC1C2COCC12C#N       2.79675    1.428590    1.235970   3.5836   69.59 -0.2639  0.0195  0.2834  1034.8131  0.125906 -437.883350 -437.875784 -437.874840 -437.915325  29.049 -1623.860260 -1633.333136 -1642.223056 -1514.162274
83917    gdb_83918                 OC1C2OCCC12C#C       2.66647    1.471370    1.208260   1.4318   74.88 -0.2328  0.0426  0.2754  1066.6035  0.135593 -421.772179 -421.764118 -421.763174 -421.804521  31.540 -1702.703628 -1712.755068 -1722.237984 -1586.858564
83918    gdb_83919                 OC1C2OCCC12C#N       2.65279    1.486960    1.216850   3.7447   69.42 -0.2639  0.0222  0.2862  1038.7890  0.125489 -437.879305 -437.871642 -437.870698 -437.911451  29.292 -1621.321986 -1630.733994 -1639.623914 -1511.731304
83919    gdb_83920                 OC1C2OCOC12C#C       2.65113    1.551750    1.258820   1.7888   68.00 -0.2428  0.0137  0.2565  1011.4017  0.110985 -457.686544 -457.678583 -457.677638 -457.718905  30.234 -1512.633662 -1520.970119 -1529.266416 -1409.915459
83920    gdb_83921                 OC1C2OCOC12C#N       2.70752    1.558300    1.249270   3.8356   62.76 -0.2630 -0.0046  0.2584   988.1256  0.100776 -473.790682 -473.783129 -473.782185 -473.822809  28.059 -1429.377023 -1437.080324 -1444.784252 -1332.889357
83921    gdb_83922                 CC1C2CCCC12C=O       2.34424    1.413930    1.173340   3.2442   83.73 -0.2419 -0.0111  0.2308  1170.8172  0.183233 -387.113304 -387.104418 -387.103474 -387.146887  33.459 -2052.753249 -2065.841832 -2077.696732 -1911.201024
83922    gdb_83923                 CC1C2CCOC12C=O       2.38154    1.527950    1.218480   4.1217   77.22 -0.2396 -0.0159  0.2237  1105.6007  0.158865 -423.028108 -423.019541 -423.018597 -423.061413  31.902 -1862.958759 -1874.469784 -1885.138692 -1734.347025
83923    gdb_83924                 CC1C2COCC12C=O       2.49905    1.436060    1.202290   3.0803   76.86 -0.2477 -0.0221  0.2255  1111.9839  0.159440 -423.033562 -423.025117 -423.024173 -423.066522  31.693 -1866.381193 -1877.968775 -1888.637683 -1737.552968
83924    gdb_83925                 CC1C2OCCC12C=O       2.40001    1.484740    1.180940   2.0055   76.80 -0.2468 -0.0197  0.2271  1117.1512  0.158944 -423.030667 -423.022080 -423.021136 -423.064012  31.887 -1864.564555 -1876.063030 -1886.731938 -1735.977921
83925    gdb_83926                 CC1C2OCOC12C=O       2.52536    1.539380    1.231040   2.8629   70.08 -0.2506 -0.0264  0.2242  1058.1722  0.134555 -458.947060 -458.938660 -458.937716 -458.980407  30.397 -1675.767177 -1685.605263 -1695.088179 -1560.296736
83926    gdb_83927                 CC1N2CCCC12C=O       2.47257    1.426810    1.200480   3.2665   79.72 -0.2336 -0.0215  0.2122  1135.5415  0.171221 -403.148180 -403.139413 -403.138469 -403.181695  32.756 -1926.034081 -1938.308158 -1949.570062 -1790.816560
83927    gdb_83928                 CN1C2CCCC12C=O       2.45197    1.440990    1.197400   3.2882   80.13 -0.2315 -0.0201  0.2114  1134.1062  0.171035 -403.145422 -403.136613 -403.135669 -403.178970  32.779 -1924.303412 -1936.551132 -1947.813036 -1789.106598
83928    gdb_83929                 CN1C2COCC12C=O       2.60388    1.465620    1.225610   2.5697   73.31 -0.2353 -0.0314  0.2039  1076.9148  0.147329 -439.064359 -439.056002 -439.055057 -439.097265  30.971 -1737.102417 -1747.856038 -1757.931323 -1614.617680
83929    gdb_83930                 OC1C2CCCC12C=O       2.50168    1.413320    1.204050   4.0313   76.43 -0.2446 -0.0159  0.2287  1110.9438  0.159649 -423.037137 -423.028657 -423.027713 -423.070111  32.169 -1868.624538 -1880.190156 -1890.859065 -1739.805098
83930    gdb_83931                 OC1C2CCOC12C=O       2.51533    1.526930    1.254010   3.1909   69.66 -0.2450 -0.0238  0.2212  1045.2371  0.135708 -458.952053 -458.944080 -458.943136 -458.984683  30.159 -1678.900330 -1689.006362 -1698.489278 -1562.979964
83931    gdb_83932                 OC1C2COCC12C=O       2.68001    1.427720    1.229870   2.7331   69.48 -0.2481 -0.0268  0.2213  1054.7090  0.136326 -458.957510 -458.949656 -458.948712 -458.989917  29.854 -1682.324646 -1692.505352 -1701.988268 -1566.264347
83932    gdb_83933                 OC1C2OCCC12C=O       2.57766    1.474630    1.195920   2.1004   69.48 -0.2482 -0.0240  0.2242  1062.4151  0.135951 -458.953821 -458.945891 -458.944947 -458.986349  30.085 -1680.009765 -1690.142781 -1699.625697 -1564.025394
83933    gdb_83934                 OC1C2OCOC12C=O       2.58980    1.555520    1.259500   1.9233   62.68 -0.2492 -0.0336  0.2156  1003.1814  0.111242 -494.865910 -494.858034 -494.857090 -494.898530  28.884 -1488.511589 -1496.900757 -1505.197681 -1385.699887
83934    gdb_83935                 CC1C2CCCC1C2=O       2.19907    1.669120    1.455270   3.0251   81.33 -0.2282 -0.0060  0.2222  1053.8080  0.184807 -387.112743 -387.104665 -387.103721 -387.144976  32.198 -2052.401216 -2065.996826 -2077.851726 -1910.001854
83935    gdb_83936                 CC1C2CCOC1C2=O       2.30837    1.711720    1.490240   2.7160   74.79 -0.2334 -0.0225  0.2108  1001.8958  0.160423 -423.026472 -423.018571 -423.017627 -423.058602  30.855 -1861.932155 -1873.861101 -1884.530009 -1732.583097
83936    gdb_83937                 CC1C2COCC1C2=O       2.29399    1.711580    1.471500   3.2142   74.78 -0.2382 -0.0133  0.2249  1005.6478  0.160460 -423.027935 -423.019997 -423.019053 -423.060304  30.700 -1862.850200 -1874.755929 -1885.424837 -1733.651117
83937    gdb_83938                 CC1C2OCOC1C2=O       2.41027    1.763950    1.524890   1.7593   68.05 -0.2426 -0.0385  0.2041   951.5084  0.136279 -458.944766 -458.937117 -458.936173 -458.976748  29.345 -1674.327671 -1684.637017 -1694.119933 -1558.000681
83938    gdb_83939                 CN1C2CCCC1C2=O       2.28196    1.654780    1.457620   2.1253   79.32 -0.2329 -0.0061  0.2267  1043.1346  0.172528 -403.148439 -403.140391 -403.139447 -403.180716  31.605 -1926.196606 -1938.921861 -1950.183765 -1790.202228
83939    gdb_83940                 CN1C2COCC1C2=O       2.37689    1.701140    1.468880   2.4313   72.54 -0.2410 -0.0118  0.2292   993.0161  0.148387 -439.062867 -439.055074 -439.054130 -439.094961  30.035 -1736.166173 -1747.273710 -1757.349622 -1613.171899
83940    gdb_83941                 OC1C2CCCC1C2=O       2.24807    1.697280    1.484060   2.6512   73.86 -0.2336 -0.0186  0.2149   998.8908  0.161324 -423.038762 -423.030972 -423.030028 -423.070709  30.950 -1869.644240 -1881.642840 -1892.311748 -1740.180348
83941    gdb_83942                 OC1C2CCOC1C2=O       2.41675    1.733780    1.539640   1.8375   67.21 -0.2418 -0.0376  0.2042   940.4002  0.137442 -458.954080 -458.946788 -458.945844 -458.985569  29.039 -1680.172290 -1690.705656 -1700.188572 -1563.535937
83942    gdb_83943                 OC1C2COCC1C2=O       2.37654    1.748770    1.513220   3.4728   67.65 -0.2401 -0.0205  0.2195   946.6825  0.137123 -458.954782 -458.947259 -458.946315 -458.986529  29.350 -1680.612802 -1691.001213 -1700.484129 -1564.138346
83943    gdb_83944                 OC1C2OCOC1C2=O       2.47908    1.792790    1.558410   0.9948   60.41 -0.2443 -0.0555  0.1888   897.3895  0.112558 -494.868701 -494.861210 -494.860266 -494.900925  28.157 -1490.262966 -1498.893725 -1507.190649 -1387.202771
83944    gdb_83945                  CC1C2CCCC1C2C       2.09347    1.579070    1.350060   0.0519   91.34 -0.2647  0.0803  0.3450  1173.1344  0.231923 -352.365754 -352.356950 -352.356006 -352.398426  35.739 -2347.158509 -2363.853386 -2378.080270 -2178.548723
83945    gdb_83946                  CC1C2CCCC1C2O       2.10193    1.614360    1.371450   1.3448   84.03 -0.2483  0.0781  0.3265  1117.3103  0.208357 -388.290729 -388.282197 -388.281253 -388.323160  34.535 -2163.746413 -2178.834240 -2191.875132 -2008.100336
83946    gdb_83947                  CC1C2CCOC1C2C       2.19415    1.624210    1.384910   1.3936   84.49 -0.2309  0.0856  0.3166  1117.0948  0.207516 -388.284352 -388.275717 -388.274773 -388.316905  34.444 -2159.744788 -2174.767981 -2187.808873 -2004.175267
83947    gdb_83948                  CC1C2CCOC1C2O       2.20152    1.662150    1.408270   0.6661   77.17 -0.2296  0.0726  0.3021  1061.3961  0.184019 -424.208293 -424.199936 -424.198992 -424.240612  33.199 -1975.683849 -1989.103756 -2000.958656 -1833.082428
83948    gdb_83949                  CC1C2COCC1C2C       2.19850    1.612250    1.367420   1.4788   84.81 -0.2396  0.0822  0.3218  1120.2915  0.207294 -388.284631 -388.275875 -388.274931 -388.317737  34.324 -2159.919863 -2174.867128 -2187.908020 -2004.697355
83949    gdb_83950                  CC1C2COCC1C2O       2.20402    1.649180    1.388260   1.3411   77.53 -0.2412  0.0775  0.3187  1065.0129  0.183744 -424.209024 -424.200521 -424.199577 -424.242027  33.110 -1976.142558 -1989.470849 -2001.325749 -1833.970354
83950    gdb_83951                  CC1C2COCC1N2C       2.48418    1.654060    1.495260   0.5803   81.29 -0.2075  0.0797  0.2872  1042.0191  0.195710 -404.319628 -404.311108 -404.310163 -404.352252  33.395 -2033.276625 -2047.482801 -2059.930069 -1884.129030
83951    gdb_83952                  CC1C2OCCN1C2C       2.28459    1.659090    1.435610   0.2496   81.16 -0.2054  0.0847  0.2901  1076.5469  0.195795 -404.313723 -404.305248 -404.304304 -404.346124  33.669 -2029.571184 -2043.805598 -2056.253494 -1880.283655
83952    gdb_83953                  CC1C2OCOC1C2C       2.29292    1.677120    1.415530   1.6282   77.42 -0.2384  0.0886  0.3270  1063.6446  0.183292 -424.206599 -424.198104 -424.197160 -424.239219  33.055 -1974.620848 -1987.954160 -1999.809060 -1832.208308
83953    gdb_83954                  CC1C2OCOC1C2O       2.29537    1.722530    1.442000   1.6828   70.14 -0.2378  0.0617  0.2995  1007.6905  0.159779 -460.129043 -460.120854 -460.119910 -460.161314  31.834 -1789.620527 -1801.368123 -1812.037032 -1660.103925
83954    gdb_83955                  CN1C2COCC1C2O       2.51466    1.552880    1.397470   1.7382   75.03 -0.2026  0.0726  0.2752  1044.5613  0.171824 -440.239858 -440.231622 -440.230678 -440.272026  32.420 -1846.886999 -1859.493655 -1870.755559 -1710.568199
83955    gdb_83956                  OC1C2CCCC1C2O       2.16466    1.631890    1.396820   2.5111   76.53 -0.2496  0.0611  0.3106  1063.1372  0.184884 -424.219104 -424.210870 -424.209926 -424.251211  33.329 -1982.467848 -1995.964939 -2007.819840 -1839.733396
83956    gdb_83957                  OC1C2CCOC1C2O       2.33215    1.669040    1.451520   2.3746   69.64 -0.2423  0.0622  0.3045  1000.4303  0.161192 -460.137930 -460.130197 -460.129252 -460.169583  31.366 -1795.197200 -1807.230940 -1817.899221 -1665.292797
83957    gdb_83958                  OC1C2COCC1C2O       2.26352    1.687170    1.417720   2.4852   70.34 -0.2408  0.0658  0.3066  1009.5551  0.160591 -460.137027 -460.128972 -460.128028 -460.169088  31.804 -1794.630559 -1806.462242 -1817.131150 -1664.982180
83958    gdb_83959                  OC1C2OCOC1C2O       2.37591    1.746130    1.475850   2.6706   62.64 -0.2407  0.0513  0.2921   952.2396  0.136431 -496.055959 -496.048071 -496.047127 -496.088085  30.480 -1607.426427 -1617.585170 -1627.068086 -1490.933774
83959    gdb_83960                 CC1C2CCCC1C=C2       2.05965    1.834120    1.713580   0.1280   88.21 -0.2310  0.0242  0.2551  1022.2228  0.209968 -351.181781 -351.174132 -351.173188 -351.213127  32.536 -2232.056416 -2247.698960 -2260.739852 -2075.985515
83960    gdb_83961                 CC1C2CCOC1C=C2       2.16929    1.890310    1.773760   1.3973   81.16 -0.2386  0.0078  0.2464   966.1812  0.185900 -387.100879 -387.093443 -387.092498 -387.132121  31.055 -2044.956450 -2058.954920 -2070.809193 -1901.935226
83961    gdb_83962                 CC1C2COCC1C=C2       2.15571    1.889680    1.731360   1.2663   81.49 -0.2302  0.0202  0.2504   973.2081  0.185702 -387.096978 -387.089506 -387.088562 -387.128289  31.034 -2042.508537 -2056.484417 -2068.339317 -1899.530611
83962    gdb_83963                 CC1C2OCOC1C=C2       2.29385    1.942890    1.828800   1.7021   73.83 -0.2535 -0.0092  0.2443   913.4033  0.161841 -423.024441 -423.017186 -423.016241 -423.055686  29.553 -1860.657684 -1872.992001 -1883.660281 -1730.753281
83963    gdb_83964                 CN1C2COCC1C=C2       2.63642    1.716140    1.656550   1.3530   78.51 -0.2165  0.0135  0.2300   961.7840  0.173769 -403.133684 -403.126358 -403.125414 -403.164850  30.204 -1916.937711 -1930.116028 -1941.377932 -1780.246171
83964    gdb_83965                 OC1C2CCCC1C=C2       2.07111    1.890790    1.751440   1.6434   80.98 -0.2384  0.0173  0.2557   970.0523  0.186644 -387.110319 -387.102985 -387.102040 -387.141384  31.224 -2050.880135 -2064.942611 -2076.796884 -1907.747842
83965    gdb_83966                 OC1C2CCOC1C=C2       2.20605    1.954870    1.837740   2.0211   73.92 -0.2436 -0.0016  0.2419   908.3808  0.163025 -423.031898 -423.025026 -423.024081 -423.062598  29.239 -1865.337018 -1877.911671 -1888.579952 -1735.090623
83966    gdb_83967                 OC1C2COCC1C=C2       2.18422    1.964620    1.792860   2.1583   74.53 -0.2288  0.0172  0.2460   915.7454  0.162313 -423.026352 -423.019168 -423.018224 -423.057376  29.752 -1861.856854 -1874.235724 -1884.904632 -1731.813771
83967    gdb_83968                 OC1C2OCOC1C=C2       2.31313    2.008820    1.876980   2.4152   66.69 -0.2432 -0.0186  0.2246   860.8939  0.138675 -458.953637 -458.946739 -458.945794 -458.984546  28.136 -1679.894304 -1690.674908 -1700.157197 -1562.893996
83968    gdb_83969                 CC1C2CCCC2C1=O       2.24464    1.722940    1.278170   2.7113   81.36 -0.2313 -0.0167  0.2146  1089.4668  0.183845 -387.123523 -387.115168 -387.114223 -387.156488  32.462 -2059.165763 -2072.587553 -2084.441826 -1917.225738
83969    gdb_83970                 CC1C2CCCN2C1=O       2.34479    1.755730    1.278130   3.5373   78.38 -0.2362  0.0154  0.2516  1064.8551  0.173385 -403.185863 -403.177756 -403.176812 -403.218574  31.140 -1949.680503 -1962.368735 -1973.630639 -1813.958464
83970    gdb_83971                 CC1C2CCOC2C1=O       2.35204    1.732530    1.292860   3.4385   74.15 -0.2259 -0.0299  0.1961  1044.6961  0.160003 -423.038563 -423.030436 -423.029491 -423.071538  30.861 -1869.519366 -1881.306495 -1891.974776 -1740.700553
83971    gdb_83972                 CC1C2COCC2C1=O       2.33992    1.757940    1.314400   3.0659   74.64 -0.2363 -0.0235  0.2128  1034.1917  0.160179 -423.042269 -423.034263 -423.033318 -423.075055  30.611 -1871.844914 -1883.707972 -1894.376252 -1742.907503
83972    gdb_83973                 CC1C2OCCC2C1=O       2.30280    1.786530    1.301980   1.7401   74.53 -0.2366 -0.0251  0.2115  1038.9284  0.159769 -423.044623 -423.036404 -423.035460 -423.077638  30.950 -1873.322070 -1885.051469 -1895.720377 -1744.528358
83973    gdb_83974                 CC1C2OCOC2C1=O       2.40992    1.803970    1.323100   2.2079   67.29 -0.2356 -0.0409  0.1947   992.6684  0.135831 -458.962540 -458.954566 -458.953621 -458.995458  29.336 -1685.481016 -1695.586421 -1705.068710 -1569.741374
83974    gdb_83975                 CC1N2CCCC2C1=O       2.30899    1.763380    1.292550   2.1150   78.25 -0.2208 -0.0220  0.1988  1059.0911  0.172152 -403.157004 -403.148813 -403.147868 -403.189831  31.642 -1931.571221 -1944.206742 -1955.468019 -1795.921973
83975    gdb_83976                 CN1C2CCCC2C1=O       2.46103    1.665880    1.218900   3.6611   79.57 -0.2373  0.0384  0.2757  1091.4380  0.173108 -403.196036 -403.187697 -403.186753 -403.229176  31.329 -1956.064152 -1968.606802 -1979.868706 -1820.611314
83976    gdb_83977                 CN1C2CCOC2C1=O       2.58017    1.672870    1.222450   4.4962   72.54 -0.2332  0.0225  0.2557  1050.6226  0.149147 -439.110809 -439.102728 -439.101784 -439.143767  29.765 -1766.250210 -1777.177024 -1787.252936 -1643.798104
83977    gdb_83978                 CN1C2COCC2C1=O       2.55790    1.690170    1.241510   3.7875   72.89 -0.2432  0.0316  0.2747  1043.0415  0.149179 -439.112226 -439.104160 -439.103216 -439.145208  29.585 -1767.139390 -1778.075617 -1788.151529 -1644.702344
83978    gdb_83979                 OC1C2CCCC2C1=O       2.59701    1.567250    1.208960   2.2184   74.50 -0.2471 -0.0289  0.2182  1074.6735  0.160365 -423.044421 -423.036269 -423.035325 -423.077330  31.150 -1873.195314 -1884.966755 -1895.635663 -1744.335085
83979    gdb_83980                 OC1C2CCCN2C1=O       2.40777    1.801250    1.321100   2.3755   71.29 -0.2414  0.0016  0.2429  1004.6829  0.149839 -439.108054 -439.100131 -439.099187 -439.140801  29.857 -1764.521423 -1775.547383 -1785.623295 -1641.936912
83980    gdb_83981                 OC1C2CCOC2C1=O       2.49835    1.736520    1.358770   1.9930   66.94 -0.2382 -0.0439  0.1943   977.1399  0.136534 -458.961211 -458.953354 -458.952410 -458.993917  29.512 -1684.647057 -1694.825880 -1704.308796 -1568.774383
83981    gdb_83982                 OC1C2COCC2C1=O       2.64599    1.593590    1.223170   1.8549   67.32 -0.2556 -0.0398  0.2158  1026.3318  0.136336 -458.959954 -458.951923 -458.950979 -458.992997  29.563 -1683.858278 -1693.927915 -1703.410831 -1568.197074
83982    gdb_83983                 OC1C2OCCC2C1=O       2.32166    1.849010    1.337620   3.3262   67.16 -0.2315 -0.0358  0.1957   982.5472  0.136542 -458.965714 -458.957924 -458.956980 -458.998474  29.363 -1687.472730 -1697.693597 -1707.176513 -1571.633941
83983    gdb_83984                 OC1C2OCOC2C1=O       2.46176    1.836650    1.356090   2.5090   60.09 -0.2328 -0.0517  0.1811   938.9540  0.112413 -494.881640 -494.874017 -494.873073 -494.914341  27.918 -1498.382305 -1506.930233 -1515.227157 -1395.621432
83984    gdb_83985                 CC1C2CCCC=CC12       2.20971    1.567560    1.276890   0.3470   91.51 -0.2247  0.0252  0.2500  1152.4860  0.208597 -351.156418 -351.147863 -351.146919 -351.189281  34.128 -2216.140905 -2231.214926 -2244.255818 -2061.021935
83985    gdb_83986                 CC1C2CCOC=NC12       2.54235    1.564070    1.284030   2.1132   80.10 -0.2225  0.0269  0.2493  1077.0898  0.172935 -403.141998 -403.133747 -403.132803 -403.175040  31.676 -1922.154821 -1934.752692 -1946.014596 -1786.640487
83986    gdb_83987                 CC1C2COCC=CC12       2.27724    1.657140    1.371020   1.1009   84.86 -0.2294  0.0169  0.2463  1075.3136  0.184419 -387.077255 -387.068949 -387.068004 -387.109925  32.536 -2030.132177 -2043.584715 -2055.438987 -1888.007036
83987    gdb_83988                 CC1C2OCCC=CC12       2.73770    1.524490    1.235890   1.0656   84.15 -0.2330  0.0162  0.2491  1109.7441  0.183923 -387.077233 -387.068922 -387.067978 -387.109740  32.756 -2030.118372 -2043.567772 -2055.422672 -1887.890947
83988    gdb_83989                 CC1C2OCOC=NC12       2.58757    1.681650    1.388880   1.4440   72.89 -0.2320  0.0157  0.2477   998.4703  0.149108 -439.067685 -439.059783 -439.058839 -439.100259  29.923 -1739.189512 -1750.228650 -1760.304562 -1616.496442
83989    gdb_83990                 CN1C2COCC=CC12       2.35906    1.711940    1.377810   1.5645   81.25 -0.2124  0.0017  0.2141  1040.3472  0.172375 -403.107666 -403.099450 -403.098506 -403.140296  31.783 -1900.611182 -1913.231015 -1924.492919 -1764.838315
83990    gdb_83991                 OC1C2CCCC=CC12       2.20940    1.682020    1.356130   1.3925   84.24 -0.2277  0.0120  0.2397  1074.0047  0.185077 -387.082551 -387.074356 -387.073412 -387.115015  32.743 -2033.455465 -2046.977656 -2058.832556 -1891.201057
83991    gdb_83992                 OC1C2CCOC=NC12       2.59209    1.650920    1.334560   1.8240   72.74 -0.2306  0.0161  0.2467  1006.6713  0.149653 -439.067778 -439.060016 -439.059072 -439.100089  30.120 -1739.247870 -1750.374860 -1760.450772 -1616.389765
83992    gdb_83993                 OC1C2COCC=CC12       2.31566    1.759240    1.445470   2.4228   77.53 -0.2177  0.0126  0.2303  1002.0642  0.161415 -423.004320 -422.996668 -422.995723 -423.036274  30.662 -1848.031575 -1860.116771 -1870.785052 -1718.572076
83993    gdb_83994                 OC1C2OCCC=CC12       2.75911    1.583010    1.273730   2.5255   76.36 -0.2281  0.0117  0.2397  1044.5307  0.160716 -423.000572 -422.992769 -422.991824 -423.032537  31.166 -1845.679672 -1857.670113 -1868.338394 -1716.227075
83994    gdb_83995                 OC1C2OCOC=NC12       2.56082    1.814410    1.488140   2.7512   65.69 -0.2327  0.0080  0.2407   921.4210  0.125841 -474.988910 -474.981615 -474.980671 -475.020697  28.276 -1553.424257 -1563.066561 -1571.956481 -1443.352276
83995    gdb_83996                  CC12CCCCC1C2O       2.07331    1.573010    1.366540   1.2517   84.76 -0.2380  0.0671  0.3052  1136.4546  0.207357 -388.297408 -388.288454 -388.287510 -388.330272  35.712 -2167.937546 -2182.760564 -2195.801456 -2012.563180
83996    gdb_83997                  CC12CCCOC1C2O       2.15376    1.667660    1.407080   1.8870   77.72 -0.2296  0.0812  0.3108  1071.4276  0.183577 -424.215983 -424.207488 -424.206543 -424.248435  33.833 -1980.509393 -1993.842704 -2005.696977 -1837.991431
83997    gdb_83998                  CC12CCOCC1C2O       2.21590    1.655510    1.392300   2.3805   77.65 -0.2262  0.0777  0.3038  1068.2078  0.184156 -424.218428 -424.210108 -424.209164 -424.250691  33.384 -1982.043652 -1995.486778 -2007.341678 -1839.407092
83998    gdb_83999                  CC12COCCC1C2O       2.18548    1.627690    1.441600   2.4026   77.68 -0.2265  0.0780  0.3045  1065.7631  0.184183 -424.218866 -424.210523 -424.209578 -424.251156  33.410 -1982.318501 -1995.747194 -2007.601466 -1839.698883
83999    gdb_84000                  CC12COCOC1C2O       2.20602    1.726430    1.457780   2.5694   70.52 -0.2314  0.0820  0.3133  1015.0202  0.159411 -460.140071 -460.131626 -460.130682 -460.172668  32.448 -1796.540697 -1808.127650 -1818.796558 -1667.228662
84000    gdb_84001                  CC12OCCCC1C2O       2.13106    1.691190    1.373300   2.3248   77.57 -0.2309  0.0705  0.3015  1079.1083  0.183335 -424.216867 -424.208204 -424.207260 -424.249823  33.942 -1981.064111 -1994.292000 -2006.146901 -1838.862414
84001    gdb_84002                  CC12OCCOC1C2O       2.17976    1.776350    1.461700   1.9348   71.06 -0.2162  0.0662  0.2824  1012.7610  0.159031 -460.128702 -460.120349 -460.119405 -460.161110  32.597 -1789.406547 -1801.051231 -1811.720139 -1659.975913
84002    gdb_84003                  CC12OCOCC1C2O       2.22585    1.760680    1.437870   2.6178   70.69 -0.2319  0.0747  0.3066  1013.6327  0.159360 -460.144111 -460.135695 -460.134751 -460.176674  32.455 -1799.075833 -1810.680985 -1821.349893 -1669.742463
84003    gdb_84004                  CC1C2CCCCC12C       1.97910    1.539880    1.316100   0.1005   92.12 -0.2469  0.0801  0.3270  1202.5860  0.230809 -352.370559 -352.361225 -352.360281 -352.403975  37.047 -2350.173690 -2366.535987 -2380.762871 -2182.030771
84004    gdb_84005                  CC1C2CCCCC12O       2.00277    1.555130    1.324200   1.3240   84.81 -0.2381  0.0794  0.3175  1155.9694  0.207257 -388.296092 -388.287088 -388.286144 -388.329114  35.891 -2167.111744 -2181.903386 -2194.944278 -2011.836525
84005    gdb_84006                  CC1C2CCCOC12C       2.12462    1.634430    1.317060   1.1863   85.23 -0.2384  0.0778  0.3163  1143.5925  0.206497 -388.291130 -388.281949 -388.281004 -388.324532  35.656 -2163.998044 -2178.678618 -2191.718882 -2008.961278
84006    gdb_84007                  CC1C2CCOCC12C       2.05806    1.610470    1.384370   1.2351   85.26 -0.2410  0.0820  0.3230  1131.2578  0.207120 -388.292267 -388.283322 -388.282378 -388.325151  35.306 -2164.711522 -2179.540187 -2192.581079 -2009.349706
84007    gdb_84008                  CC1C2CCOCC12O       2.07817    1.629080    1.395470   0.7146   77.87 -0.2361  0.0760  0.3121  1084.0153  0.183435 -424.216165 -424.207513 -424.206569 -424.248757  34.224 -1980.623599 -1993.858392 -2005.713292 -1838.193489
84008    gdb_84009                  CC1C2COCCC12C       2.05028    1.571780    1.327590   1.3266   85.06 -0.2435  0.0775  0.3210  1151.5262  0.207019 -388.286870 -388.277824 -388.276880 -388.320060  35.367 -2161.324856 -2176.090143 -2189.131035 -2006.155058
84009    gdb_84010                  CC1C2COCCC12O       2.07915    1.585580    1.336020   2.3122   77.80 -0.2413  0.0747  0.3160  1105.0784  0.183304 -424.211666 -424.202898 -424.201954 -424.244580  34.275 -1977.800436 -1990.962438 -2002.817338 -1835.572384
84010    gdb_84011                  CC1C2COCOC12C       2.09979    1.678320    1.390820   1.4138   78.01 -0.2315  0.0755  0.3071  1085.4193  0.182686 -424.211365 -424.202443 -424.201498 -424.244736  33.972 -1977.611556 -1990.676921 -2002.531194 -1835.670275
84011    gdb_84012                  CC1C2OCCCC12C       2.03576    1.632460    1.366680   1.3436   85.24 -0.2351  0.0823  0.3175  1135.7526  0.206710 -388.289788 -388.280695 -388.279751 -388.323078  35.497 -2163.155927 -2177.891721 -2190.932613 -2008.048880
84012    gdb_84013                  CC1C2OCCCC12O       2.07342    1.642380    1.370240   1.8499   77.98 -0.2369  0.0738  0.3107  1090.1399  0.182912 -424.214364 -424.205551 -424.204607 -424.247404  34.397 -1979.493456 -1992.627219 -2004.482119 -1837.344469
84013    gdb_84014                  CC1C2OCCOC12C       2.06647    1.738000    1.425510   0.7606   78.56 -0.2228  0.0788  0.3016  1074.3197  0.181962 -424.206607 -424.197498 -424.196554 -424.240494  34.285 -1974.625868 -1987.573889 -1999.428789 -1833.008382
84014    gdb_84015                  CC1C2OCOCC12C       2.10565    1.695890    1.423970   1.8034   78.07 -0.2449  0.0842  0.3291  1072.9600  0.183125 -424.216347 -424.207631 -424.206687 -424.249146  33.702 -1980.737806 -1993.932438 -2005.787338 -1838.437590
84015    gdb_84016                  CC1C2OCOCC12O       2.13965    1.709120    1.433630   1.6264   70.86 -0.2438  0.0678  0.3116  1026.1345  0.159292 -460.139245 -460.130825 -460.129881 -460.171765  32.595 -1796.022374 -1807.625016 -1818.293924 -1666.662021
84016    gdb_84017                  CC1N2CCOCC12C       2.08024    1.686670    1.426520   0.3001   82.04 -0.2134  0.0884  0.3018  1091.9164  0.194992 -404.328240 -404.319431 -404.318487 -404.360985  34.631 -2038.680732 -2052.705558 -2065.153454 -1889.609067
84017    gdb_84018                  CN1C2CCOCC12C       2.16940    1.622680    1.412780   1.1438   82.09 -0.2156  0.0850  0.3005  1095.5024  0.195044 -404.327291 -404.318431 -404.317487 -404.360106  34.621 -2038.085226 -2052.078049 -2064.525945 -1889.057486
84018    gdb_84019                  CN1C2COCCC12C       2.19880    1.656250    1.357520   1.1543   82.13 -0.2165  0.0857  0.3022  1098.8117  0.195083 -404.327403 -404.318630 -404.317686 -404.360085  34.503 -2038.155507 -2052.202924 -2064.650820 -1889.044308
84019    gdb_84020                  OC1C2CCCCC12O       2.09480    1.586110    1.382560   1.0543   77.69 -0.2398  0.0662  0.3060  1088.5830  0.183779 -424.222450 -424.213868 -424.212924 -424.254927  34.490 -1984.567494 -1997.846211 -2009.701111 -1842.065220
84020    gdb_84021                  OC1C2CCOCC12O       2.19507    1.648370    1.455620   1.2248   70.25 -0.2245  0.0644  0.2889  1018.4106  0.160396 -460.141507 -460.133415 -460.132470 -460.173578  32.380 -1797.441800 -1809.250264 -1819.918545 -1667.799695
84021    gdb_84022                  OC1C2COCCC12O       2.17409    1.619140    1.400360   2.0084   70.73 -0.2415  0.0608  0.3023  1036.8144  0.159940 -460.138008 -460.129704 -460.128760 -460.170302  32.828 -1795.246146 -1806.921578 -1817.590486 -1665.743976
84022    gdb_84023                  OC1C2OCCCC12O       2.16901    1.691140    1.419750   1.3709   70.47 -0.2296  0.0718  0.3014  1024.0079  0.159777 -460.139812 -460.131564 -460.130619 -460.172076  32.768 -1796.378172 -1808.088745 -1818.757025 -1666.857177
84023    gdb_84024                  OC1C2OCOCC12O       2.22154    1.751650    1.467700   1.4463   63.27 -0.2335  0.0615  0.2950   968.8815  0.135779 -496.062013 -496.053895 -496.052951 -496.094290  31.271 -1611.225366 -1621.239783 -1630.722699 -1494.827467
84024    gdb_84025                  CC1C2CCCCCC12       2.49956    1.325180    1.070180   0.0182   92.29 -0.2509  0.0823  0.3332  1284.2511  0.232033 -352.367383 -352.358530 -352.357586 -352.400367  35.770 -2348.180721 -2364.844850 -2379.071734 -2179.766718
84025    gdb_84026                  CC1C2CCCCOC12       2.54777    1.428850    1.155040   1.1252   85.66 -0.2310  0.0826  0.3136  1194.3595  0.208026 -388.288170 -388.279603 -388.278659 -388.320929  34.143 -2162.140618 -2177.206481 -2190.247373 -2006.700363
84026    gdb_84027                  CC1C2CCCOCC12       2.58619    1.364080    1.108990   1.3567   85.33 -0.2394  0.0804  0.3198  1217.8794  0.208319 -388.284391 -388.275872 -388.274927 -388.317101  34.070 -2159.769261 -2174.865245 -2187.905510 -2004.298259
84027    gdb_84028                  CC1C2CCOCCC12       2.58900    1.356210    1.111680   1.2634   85.56 -0.2334  0.0817  0.3150  1216.9899  0.208332 -388.284767 -388.276251 -388.275307 -388.317478  34.091 -2160.005205 -2175.103071 -2188.143963 -2004.534830
84028    gdb_84029                  CC1C2CCOCCN12       2.71503    1.386290    1.138070   1.1857   82.56 -0.2142  0.0878  0.3019  1177.4140  0.196068 -404.321090 -404.312639 -404.311694 -404.353770  33.419 -2034.194043 -2048.443517 -2060.890786 -1885.081589
84029    gdb_84030                  CC1C2CCOCOC12       2.64077    1.466360    1.203520   1.8637   78.40 -0.2387  0.0815  0.3202  1128.0318  0.184476 -424.212641 -424.204415 -424.203471 -424.245215  32.330 -1978.412258 -1991.914369 -2003.769269 -1835.970852
84030    gdb_84031                  CC1C2COCCCN12       2.69956    1.398970    1.137580   1.7776   82.35 -0.2170  0.0793  0.2962  1177.0537  0.196167 -404.319807 -404.311383 -404.310439 -404.352442  33.354 -2033.388949 -2047.655366 -2060.103262 -1884.248257
84031    gdb_84032                  CC1C2COCCOC12       2.64603    1.465240    1.194860   0.4359   78.68 -0.2315  0.0816  0.3131  1131.4364  0.184273 -424.204101 -424.195861 -424.194917 -424.236598  32.456 -1973.053331 -1986.546657 -1998.401557 -1830.563607
84032    gdb_84033                  CC1C2COCOCC12       2.69012    1.403750    1.149660   2.2010   77.87 -0.2505  0.0763  0.3268  1152.6856  0.185005 -424.208359 -424.200267 -424.199323 -424.240701  32.124 -1975.725264 -1989.311462 -2001.166362 -1833.138277
84033    gdb_84034                  CC1C2OCCCOC12       2.58584    1.535960    1.235580   1.7101   79.09 -0.2330  0.0801  0.3131  1114.1610  0.183716 -424.205482 -424.197107 -424.196162 -424.238214  32.629 -1973.919921 -1987.328533 -1999.182806 -1831.577662
84034    gdb_84035                  CN1C2CCCOCC12       2.65287    1.410750    1.132240   1.6377   81.84 -0.2148  0.0763  0.2911  1174.9189  0.196393 -404.314270 -404.305889 -404.304945 -404.346855  33.230 -2029.914431 -2044.207831 -2056.655727 -1880.742364
84035    gdb_84036                  CN1C2COCOCC12       2.74962    1.453930    1.174520   1.9136   74.39 -0.2238  0.0716  0.2954  1110.9870  0.172997 -440.236495 -440.228529 -440.227585 -440.268726  31.322 -1844.776686 -1857.552769 -1868.814673 -1708.497419
84036    gdb_84037                  OC1C2CCCCCC12       2.50634    1.379580    1.106850   1.2801   84.97 -0.2420  0.0743  0.3163  1212.6464  0.208719 -388.292202 -388.283746 -388.282802 -388.324762  34.304 -2164.670734 -2179.806251 -2192.847143 -2009.105605
84037    gdb_84038                  OC1C2CCCCOC12       2.53703    1.504580    1.204970   2.3529   77.99 -0.2306  0.0738  0.3044  1119.5353  0.184748 -424.212718 -424.204646 -424.203702 -424.244983  32.541 -1978.460576 -1992.059323 -2003.914223 -1835.825270
84038    gdb_84039                  OC1C2CCCOCC12       2.59577    1.422330    1.149040   1.1873   78.08 -0.2357  0.0691  0.3048  1146.5421  0.184905 -424.209159 -424.201020 -424.200076 -424.241504  32.628 -1976.227271 -1989.783976 -2001.638876 -1833.642166
84039    gdb_84040                  OC1C2CCOCCC12       2.61146    1.410010    1.149230   2.1178   78.33 -0.2323  0.0721  0.3043  1147.0827  0.184677 -424.209653 -424.201451 -424.200507 -424.242073  32.755 -1976.537261 -1990.054432 -2001.909332 -1833.999219
84040    gdb_84041                  OC1C2CCOCOC12       2.62784    1.553600    1.261790   2.4839   70.88 -0.2373  0.0759  0.3132  1052.3385  0.161229 -460.137322 -460.129626 -460.128681 -460.169342  30.667 -1794.815675 -1806.872632 -1817.540913 -1665.141567
84041    gdb_84042                  OC1C2COCCOC12       2.63767    1.545960    1.249540   1.5842   71.06 -0.2318  0.0700  0.3018  1056.5030  0.160917 -460.128419 -460.120663 -460.119718 -460.160450  30.874 -1789.228962 -1801.248269 -1811.916550 -1659.561757
84042    gdb_84043                  OC1C2COCOCC12       2.70298    1.467690    1.193960   2.6346   70.64 -0.2476  0.0632  0.3108  1081.0812  0.161563 -460.133229 -460.125511 -460.124567 -460.165213  30.691 -1792.247280 -1804.290433 -1814.959341 -1662.550583
84043    gdb_84044                  OC1C2OCCCOC12       2.64931    1.571670    1.259500   3.3951   71.53 -0.2316  0.0646  0.2963  1055.7866  0.160199 -460.125161 -460.117186 -460.116242 -460.157440  31.265 -1787.184538 -1799.066420 -1809.735328 -1657.672955
84044    gdb_84045              CC1C=C(C#C)C2CC12       3.35364    1.193330    0.978300   0.8427   91.46 -0.2194 -0.0183  0.2011  1247.7587  0.159096 -348.728381 -348.720005 -348.719061 -348.761010  33.110 -1948.229075 -1959.861209 -1970.530117 -1819.705191
84045    gdb_84046              CC1C=C(C#C)C2CN12       3.61188    1.193100    0.993530   1.0794   87.94 -0.2205 -0.0268  0.1937  1215.2856  0.147279 -364.765212 -364.756980 -364.756035 -364.797724  32.212 -1822.736687 -1833.570003 -1843.645287 -1700.516760
84046    gdb_84047              CC1C=C(C#C)C2NC12       3.46787    1.198390    0.988870   1.7181   88.20 -0.2240 -0.0220  0.2021  1222.4775  0.147726 -364.767601 -364.759362 -364.758418 -364.800158  32.255 -1824.235806 -1835.064729 -1845.140641 -1702.044116
84047    gdb_84048              CC1C=C(C#C)C2OC12       3.55693    1.200860    0.995380   1.8210   84.07 -0.2321 -0.0325  0.1996  1201.6124  0.134945 -384.650874 -384.642717 -384.641772 -384.683421  31.501 -1763.259502 -1773.251328 -1782.733616 -1647.799101
84048    gdb_84049              CC1C=C(C#N)C2CC12       3.32985    1.200930    0.981350   4.7081   84.57 -0.2506 -0.0426  0.2080  1218.8258  0.148987 -364.834427 -364.826441 -364.825497 -364.866880  30.881 -1866.169723 -1877.157405 -1887.233318 -1743.912772
84049    gdb_84050              CC1C=C(C#N)C2CN12       3.58420    1.200160    0.996450   3.7611   81.18 -0.2434 -0.0518  0.1915  1186.7295  0.137103 -380.870023 -380.862172 -380.861228 -380.902361  30.025 -1739.902362 -1750.085578 -1759.568494 -1623.950621
84050    gdb_84051              CC1C=C(C#N)C2NC12       3.45085    1.205100    0.991680   5.0687   81.30 -0.2551 -0.0466  0.2085  1193.6822  0.137590 -380.873416 -380.865566 -380.864622 -380.905799  30.031 -1742.031500 -1752.215344 -1761.698260 -1626.107997
84051    gdb_84052              CC1C=C(C#N)C2OC12       3.53700    1.207600    0.997990   4.7906   77.22 -0.2678 -0.0576  0.2101  1173.1612  0.124787 -400.755592 -400.747820 -400.746876 -400.787966  29.290 -1680.366818 -1689.711055 -1698.600975 -1571.175232
84052    gdb_84053              CC1N=C(C#C)N2CC12       3.43256    1.286430    1.048110   1.6989   82.50 -0.2439 -0.0381  0.2058  1158.0508  0.135833 -380.822075 -380.813982 -380.813038 -380.854552  31.076 -1709.814560 -1719.845919 -1729.328835 -1593.950044
84053    gdb_84054              CC1N=C(C#N)N2CC12       3.41245    1.293360    1.050700   5.3348   76.09 -0.2676 -0.0645  0.2032  1131.7602  0.125451 -396.923418 -396.915669 -396.914724 -396.955719  29.095 -1624.804034 -1634.162075 -1643.051368 -1515.206449
84054    gdb_84055              OC1C=C(C#C)C2CC12       3.45627    1.203570    0.993440   1.0378   83.78 -0.2262 -0.0271  0.1991  1188.7159  0.135483 -384.649540 -384.641354 -384.640409 -384.682109  31.905 -1762.422405 -1772.396033 -1781.878321 -1646.975809
84055    gdb_84056              OC1C=C(C#C)C2NC12       3.57353    1.212250    1.011170   2.4251   79.91 -0.2324 -0.0336  0.1989  1158.1630  0.124736 -400.692552 -400.684780 -400.683836 -400.724753  30.523 -1640.808651 -1650.152887 -1659.042807 -1531.508506
84056    gdb_84057              OC1C=C(C#C)C2OC12       3.65828    1.212570    1.013110   1.8589   75.93 -0.2420 -0.0451  0.1969  1141.2229  0.111828 -420.573288 -420.565549 -420.564605 -420.605528  29.898 -1578.240356 -1586.716747 -1595.013671 -1475.702248
84057    gdb_84058              OC1C=C(C#N)C2CC12       3.43345    1.211320    0.997050   4.0440   77.09 -0.2571 -0.0513  0.2058  1159.9418  0.125328 -400.754644 -400.746848 -400.745903 -400.787031  29.705 -1679.771940 -1689.101116 -1697.990408 -1570.588511
84058    gdb_84059              OC1C=C(C#N)C2NC12       3.55425    1.219850    1.014930   4.1440   73.18 -0.2614 -0.0585  0.2029  1129.3199  0.114536 -416.797101 -416.789712 -416.788768 -416.829133  28.325 -1557.809918 -1566.505310 -1574.802234 -1454.781098
84059    gdb_84060              OC1C=C(C#N)C2OC12       3.63663    1.219460    1.015820   3.3053   69.24 -0.2774 -0.0706  0.2067  1113.2979  0.101596 -436.676631 -436.669268 -436.668324 -436.708703  27.724 -1494.484847 -1502.308002 -1510.011930 -1398.218691
84060    gdb_84061             CC1=CC(O)C(=O)C1=O       2.54351    1.532380    0.993530   3.4535   69.84 -0.2390 -0.0980  0.1410  1136.6468  0.110721 -457.800514 -457.791792 -457.790848 -457.834320  30.999 -1584.150863 -1592.009786 -1600.306710 -1482.339410
84061    gdb_84062             CC1C=C(C)C(=O)C1=O       2.42843    1.537540    0.997360   4.8792   77.10 -0.2292 -0.0903  0.1390  1184.0431  0.134404 -421.880782 -421.871775 -421.870831 -421.914841  32.288 -1770.852988 -1780.310804 -1789.793720 -1656.085357
84062    gdb_84063             CC1N=C(N)C(=O)C1=O       2.42061    1.649930    1.039460   3.1864   69.56 -0.2287 -0.1116  0.1170  1103.5689  0.112008 -453.988526 -453.979876 -453.978932 -454.021941  31.415 -1541.254975 -1549.158451 -1557.455375 -1438.837976
84063    gdb_84064             CN1C=C(C)C(=O)C1=N       2.58593    1.546750    0.979830   4.1768   80.73 -0.2155 -0.0769  0.1386  1185.2270  0.135695 -418.055562 -418.046300 -418.045356 -418.090580  32.206 -1719.653902 -1728.951075 -1738.433991 -1605.127861
84064    gdb_84065             CC1=CN(C(=O)C1=O)C       2.62971    1.524590    0.976860   5.6043   75.25 -0.2300 -0.0892  0.1408  1173.1940  0.123253 -437.945746 -437.936709 -437.935765 -437.979787  31.541 -1663.014312 -1671.564122 -1680.454042 -1554.612759
84065    gdb_84066              CC1=CC(O)C(O)C1=O       2.44324    1.569190    1.067880   2.1344   71.13 -0.2568 -0.0587  0.1981  1124.1330  0.135108 -458.996209 -458.987405 -458.986461 -459.029795  32.524 -1706.608617 -1716.193189 -1725.676105 -1591.288150
84066    gdb_84067              CC1C(O)C=C(C)C1=O       2.33307    1.525300    1.009990   2.0235   78.65 -0.2391 -0.0492  0.1900  1202.0510  0.158010 -423.070763 -423.061235 -423.060291 -423.105679  34.623 -1889.725156 -1900.633145 -1911.302053 -1762.124338
84067    gdb_84068              CC1C=C(C)C(=O)C1C       2.27604    1.521100    1.003880   3.1019   85.95 -0.2324 -0.0365  0.1959  1252.1821  0.181629 -387.146492 -387.136821 -387.135877 -387.181075  35.808 -2073.579018 -2086.175006 -2098.029906 -1932.654301
84068    gdb_84069              CC1C=C(C)C(=O)C1O       2.34601    1.551800    1.046340   2.9394   78.87 -0.2458 -0.0488  0.1969  1181.9614  0.158221 -423.072099 -423.062799 -423.061855 -423.106115  34.282 -1890.563508 -1901.614569 -1912.283477 -1762.397932
84069    gdb_84070              CC1C=C(C)C(=O)N1C       2.32809    1.575870    1.007530   3.6841   83.50 -0.2335 -0.0174  0.2161  1226.3219  0.170190 -403.214806 -403.205104 -403.204160 -403.249248  35.047 -1967.842496 -1979.529851 -1990.791755 -1833.206675
84070    gdb_84071              CC1N=C(N)C(=O)C1C       2.28581    1.622430    1.043610   0.7929   78.56 -0.2346 -0.0512  0.1834  1172.6006  0.159334 -419.258909 -419.249647 -419.248702 -419.292803  34.857 -1846.913354 -1857.987633 -1868.655914 -1718.311032
84071    gdb_84072              CC1N=C(N)C(=O)C1O       2.35917    1.645290    1.084000   1.5514   71.53 -0.2465 -0.0645  0.1821  1106.5399  0.135850 -455.181147 -455.172243 -455.171299 -455.214510  33.367 -1661.783767 -1671.304961 -1680.787877 -1545.963175
84072    gdb_84073              CC1=CC(O)C(=O)C1O       2.44682    1.532100    1.010440   1.6376   70.85 -0.2628 -0.0387  0.2242  1154.2524  0.133804 -458.986232 -458.977099 -458.976155 -459.019968  33.466 -1700.347960 -1709.726082 -1719.208998 -1585.121619
84073    gdb_84074              CC1C(C)=CC(O)C1=O       2.35788    1.506670    0.991350   2.8628   77.82 -0.2470 -0.0258  0.2212  1212.7144  0.157348 -423.062858 -423.053463 -423.052518 -423.096993  34.753 -1884.764697 -1895.756145 -1906.424425 -1756.673795
84074    gdb_84075              CC1C(C)=CN(C)C1=O       2.41752    1.489630    0.985240   3.1784   83.68 -0.2005  0.0043  0.2047  1246.4482  0.169982 -403.209286 -403.199551 -403.198607 -403.243676  35.269 -1964.378646 -1976.045294 -1987.307198 -1829.710195
84075    gdb_84076              CC1C=C(C)C(C)C1=O       2.24982    1.490330    1.004470   2.6045   85.27 -0.2357 -0.0143  0.2214  1260.0673  0.180785 -387.141036 -387.131258 -387.130314 -387.175671  36.185 -2070.155329 -2082.684173 -2094.539073 -1929.263243
84076    gdb_84077              CC1C=C(C)C(O)C1=O       2.34718    1.525020    0.998000   2.3714   78.27 -0.2494 -0.0258  0.2236  1213.2760  0.157331 -423.064270 -423.054852 -423.053908 -423.098365  34.758 -1885.650740 -1896.627755 -1907.296663 -1757.534737
84077    gdb_84078              CC1C=C(C)N(C)C1=O       2.34074    1.580940    1.010050   3.4064   82.72 -0.2028  0.0060  0.2087  1221.1140  0.170051 -403.211335 -403.201698 -403.200753 -403.245580  35.220 -1965.664412 -1977.392556 -1988.653832 -1830.904972
84078    gdb_84079              CC1N=C(C)N(C)C1=N       2.28171    1.654910    1.029350   3.8429   83.18 -0.2190  0.0053  0.2243  1204.4556  0.170870 -399.371847 -399.362210 -399.361266 -399.406294  34.994 -1905.512027 -1917.239543 -1928.501447 -1770.519154
84079    gdb_84080              CC1N=C(C)N(C)C1=O       2.30109    1.660170    1.034740   2.9927   78.21 -0.2376 -0.0062  0.2313  1183.5748  0.158751 -419.277968 -419.268502 -419.267557 -419.312100  34.043 -1858.873048 -1869.819315 -1880.487596 -1730.420073
84080    gdb_84081              CC1N=C(N)C(O)C1=O       2.34933    1.631050    1.036030   1.3275   70.72 -0.2390 -0.0347  0.2043  1134.7800  0.135433 -455.180750 -455.171792 -455.170848 -455.214274  33.373 -1661.534645 -1671.021954 -1680.504870 -1545.815083
84081    gdb_84082              CC1N=C(N)N(C)C1=O       2.32700    1.693150    1.050640   3.8079   74.98 -0.2253  0.0076  0.2330  1144.9088  0.148328 -435.333890 -435.324725 -435.323781 -435.367573  33.568 -1745.360435 -1755.606402 -1765.682314 -1623.003083
84082    gdb_84083              CN1C(C)=CC(O)C1=O       2.41825    1.584770    1.010920   3.5590   75.22 -0.2150 -0.0110  0.2040  1172.1643  0.146547 -439.130623 -439.121294 -439.120349 -439.164652  33.824 -1778.683673 -1788.827356 -1798.902641 -1656.903629
84083    gdb_84084              CN1C=C(C)C(O)C1=O       2.47206    1.519660    0.989110   3.0271   76.43 -0.2116 -0.0116  0.2000  1198.6256  0.146471 -439.129322 -439.119874 -439.118930 -439.163499  33.900 -1777.867284 -1787.936293 -1798.012205 -1656.180111
84084    gdb_84085               CC1=CC(O)C(O)C1O       2.52966    1.469350    1.185000   1.6549   72.84 -0.2557 -0.0008  0.2549  1112.1159  0.159695 -460.175126 -460.166400 -460.165456 -460.208073  33.945 -1818.538025 -1829.948648 -1840.617556 -1689.445618
84085    gdb_84086               CC1C(O)C(O)C=C1C       2.34614    1.448140    1.106140   2.7716   80.23 -0.2490  0.0052  0.2542  1190.7191  0.181998 -424.245725 -424.236203 -424.235258 -424.279556  36.477 -1999.172765 -2011.861625 -2023.715897 -1857.520139
84086    gdb_84087               CC1C(O)C=C(C)C1C       2.24621    1.427600    1.083560   2.0561   87.40 -0.2410  0.0165  0.2575  1252.5066  0.204896 -388.315283 -388.305196 -388.304252 -388.349597  38.445 -2179.154269 -2193.266319 -2206.307211 -2024.689791
84087    gdb_84088               CC1C(O)C=C(C)C1O       2.31026    1.447620    1.010170   1.4872   80.24 -0.2459  0.0095  0.2555  1233.2351  0.181793 -424.240802 -424.231167 -424.230223 -424.274855  36.910 -1996.083539 -2008.701490 -2020.556390 -1854.570219
84088    gdb_84089               CC1C=C(C)C(C)C1C       2.24720    1.404770    0.992780   0.3200   94.92 -0.2216  0.0332  0.2548  1341.6328  0.228205 -352.386169 -352.375986 -352.375042 -352.420392  39.643 -2359.969105 -2375.798647 -2390.025531 -2192.332586
84089    gdb_84090               CC1C=C(C)C(C)C1O       2.24375    1.436250    1.083490   1.1187   87.80 -0.2281  0.0303  0.2584  1250.9191  0.204716 -388.313726 -388.303558 -388.302614 -388.348125  38.533 -2178.177238 -2192.238460 -2205.279352 -2023.766098
84090    gdb_84091               CC1C=C(C)C(O)C1C       2.24944    1.432080    1.080500   1.4758   87.70 -0.2401  0.0201  0.2603  1258.0093  0.204896 -388.315626 -388.305534 -388.304589 -388.349966  38.408 -2179.369505 -2193.478417 -2206.518682 -2024.921342
84091    gdb_84092               CC1C=C(C)C(O)C1O       2.32159    1.460690    1.106090   2.4787   80.48 -0.2491  0.0081  0.2572  1195.5619  0.182049 -424.245082 -424.235558 -424.234614 -424.278887  36.452 -1998.769277 -2011.456882 -2023.311782 -1857.100335
84092    gdb_84093               CC1N=C(N)C(O)C1O       2.41554    1.544850    1.085950   0.8636   73.00 -0.2305  0.0259  0.2563  1143.1511  0.160136 -456.365712 -456.356758 -456.355814 -456.398802  34.924 -1777.257345 -1788.524269 -1799.193177 -1647.894482
84093    gdb_84094               CC1=CC(O)C2CC12C       2.50971    1.479580    1.094520   2.1311   84.14 -0.2238  0.0158  0.2396  1186.1859  0.181910 -387.096354 -387.087190 -387.086246 -387.129515  35.694 -2042.116971 -2055.031107 -2066.886007 -1900.299937
84094    gdb_84095               CC1=CC(O)C2CC12O       2.56073    1.497360    1.104200   2.7325   76.78 -0.2271  0.0100  0.2371  1136.5392  0.158058 -423.018329 -423.009366 -423.008422 -423.051345  34.665 -1856.822349 -1868.084880 -1878.753788 -1728.029264
84095    gdb_84096               CC1=CC(O)C2NC12C       2.53856    1.541520    1.118280   3.0076   80.44 -0.2276  0.0124  0.2400  1149.4377  0.170912 -403.139367 -403.130523 -403.129579 -403.172293  34.452 -1920.503845 -1932.729603 -1943.991507 -1784.916720
84096    gdb_84097               CC1=CC(O)C2OC12C       2.57685    1.554730    1.119110   2.6493   76.50 -0.2403 -0.0009  0.2394  1132.3463  0.157868 -423.023106 -423.014238 -423.013294 -423.056153  33.981 -1859.819959 -1871.142104 -1881.811012 -1731.046327
84097    gdb_84098             CC1C=C(C)C2(C)CC12       2.48159    1.469190    1.085850   0.3385   91.97 -0.2155  0.0299  0.2454  1241.1129  0.205287 -351.172147 -351.162721 -351.161776 -351.205481  36.949 -2226.010994 -2240.538455 -2253.578719 -2071.187581
84098    gdb_84099             CC1C=C(C)C2(C)NC12       2.51489    1.504150    1.095680   1.6039   88.52 -0.2217  0.0253  0.2470  1213.9435  0.193928 -367.213382 -367.204088 -367.203143 -367.246649  36.112 -2103.282156 -2117.003268 -2129.450536 -1954.794074
84099    gdb_84100             CC1C=C(C)C2(C)OC12       2.55276    1.521980    1.098830   1.7433   84.46 -0.2308  0.0130  0.2438  1194.1961  0.180998 -387.099529 -387.090256 -387.089312 -387.132869  35.529 -2044.109312 -2056.955049 -2068.809949 -1902.404603
84100    gdb_84101             CC1C=C(C)C2(O)CC12       2.53060    1.487820    1.096530   1.2602   84.55 -0.2197  0.0253  0.2450  1190.3278  0.181478 -387.095076 -387.085851 -387.084907 -387.128265  35.915 -2041.315015 -2054.190872 -2066.045772 -1899.515551
84101    gdb_84102             CC1N=C(N)C2(C)OC12       2.62741    1.599990    1.138830   2.1995   77.22 -0.2281  0.0191  0.2472  1120.8773  0.159289 -419.216327 -419.207556 -419.206612 -419.249085  33.997 -1820.192766 -1831.575152 -1842.244060 -1690.877594
84102    gdb_84103             CC1=CC(O)C2(C)CC12       2.45886    1.457590    1.110700   1.9487   84.44 -0.2236  0.0149  0.2385  1195.4310  0.181834 -387.097321 -387.088136 -387.087192 -387.130537  35.691 -2042.723773 -2055.624730 -2067.479630 -1900.941252
84103    gdb_84104             CC1=CC(O)C2(C)NC12       2.54289    1.471810    1.138660   2.7660   80.78 -0.2272  0.0106  0.2378  1163.2414  0.170865 -403.140646 -403.131777 -403.130833 -403.173632  34.443 -1921.306429 -1933.516499 -1944.778403 -1785.756955
84104    gdb_84105             CC1=CC(O)C2(C)OC12       2.61227    1.477330    1.137250   2.3513   76.76 -0.2405 -0.0027  0.2378  1146.3812  0.157915 -423.024155 -423.015283 -423.014339 -423.057219  33.939 -1860.478216 -1871.797851 -1882.466759 -1731.715252
84105    gdb_84106             CC1=CC(O)C2(O)CC12       2.48982    1.477960    1.119730   1.8052   77.18 -0.2268  0.0098  0.2366  1145.8561  0.158165 -423.019924 -423.011064 -423.010120 -423.052831  34.521 -1857.823226 -1869.150391 -1879.819299 -1728.961743
84106    gdb_84107               CC1C=C(C)C2CC12C       2.41004    1.447640    1.100250   0.2567   91.97 -0.2153  0.0296  0.2449  1245.4822  0.205100 -351.172774 -351.163297 -351.162353 -351.206218  36.998 -2226.404442 -2240.899900 -2253.940792 -2071.650055
84107    gdb_84108               CC1C=C(C)C2CC12O       2.44259    1.465040    1.107300   1.1369   84.76 -0.2187  0.0260  0.2447  1197.2633  0.181359 -387.095613 -387.086395 -387.085451 -387.128817  35.928 -2041.651987 -2054.532237 -2066.387137 -1899.861936
84108    gdb_84109               CC1C=C(C)C2NC12C       2.47429    1.459650    1.111130   1.5487   88.54 -0.2204  0.0238  0.2443  1220.6476  0.193811 -367.213884 -367.204573 -367.203629 -367.247202  36.135 -2103.597166 -2117.307610 -2129.755506 -1955.141086
84109    gdb_84110               CC1C=C(C)C2OC12C       2.53995    1.465910    1.113950   1.7089   84.39 -0.2314  0.0115  0.2430  1201.3622  0.180938 -387.099724 -387.090430 -387.089486 -387.133117  35.546 -2044.231677 -2057.064236 -2068.919136 -1902.560225
84110    gdb_84111               CC1N=C(N)C2OC12C       2.57469    1.548750    1.159060   1.8921   77.17 -0.2288  0.0169  0.2457  1121.9700  0.159178 -419.216269 -419.207484 -419.206540 -419.249072  34.031 -1820.156370 -1831.529971 -1842.198879 -1690.869436
84111    gdb_84112               CC1=CC(O)C2CC1C2       2.41379    1.620550    1.200570   1.9816   83.96 -0.2312  0.0146  0.2459  1120.5465  0.184233 -387.092580 -387.084422 -387.083478 -387.124753  33.032 -2039.748752 -2053.294162 -2065.149062 -1897.311740
84112    gdb_84113               CC1=CC(O)C2CC1O2       2.52396    1.666710    1.247810   2.4930   76.36 -0.2399  0.0034  0.2434  1064.2280  0.160434 -423.014880 -423.007024 -423.006080 -423.046927  31.298 -1854.658070 -1866.615254 -1877.284162 -1725.256929
84113    gdb_84114               CC1C=C(C)C2CC1C2       2.38428    1.601970    1.185960   0.2177   91.48 -0.2205  0.0288  0.2493  1174.4094  0.207602 -351.166688 -351.158267 -351.157323 -351.199045  34.270 -2222.585422 -2237.743530 -2250.784422 -2067.148933
84114    gdb_84115               CC1C=C(C)C2CC1O2       2.47374    1.640750    1.220320   1.6216   84.00 -0.2272  0.0138  0.2410  1123.0690  0.183418 -387.088295 -387.080029 -387.079084 -387.120635  32.904 -2037.059876 -2050.537515 -2062.391787 -1894.727657
84115    gdb_84116               CC1=CC(O)C2CCC12       2.27864    1.655660    1.115810   1.9586   83.88 -0.2329  0.0163  0.2492  1158.1653  0.183296 -387.095948 -387.087252 -387.086308 -387.129349  33.648 -2041.862203 -2055.070012 -2066.924912 -1900.195771
84116    gdb_84117               CC1=CC(O)C2COC12       2.33982    1.697010    1.147830   1.0742   76.67 -0.2452  0.0035  0.2486  1104.2419  0.159820 -423.017782 -423.009430 -423.008485 -423.050799  31.774 -1856.479101 -1868.125041 -1878.793321 -1727.686644
84117    gdb_84118               CC1=CC(O)C2OCC12       2.46103    1.678240    1.166170   3.1680   76.67 -0.2415  0.0133  0.2548  1092.7320  0.160239 -423.021336 -423.013256 -423.012311 -423.053871  31.297 -1858.709268 -1870.525890 -1881.194171 -1729.614352
84118    gdb_84119               CC1C=C(C)C2CCC12       2.26297    1.628290    1.101300   0.2064   91.52 -0.2232  0.0308  0.2540  1213.8017  0.206817 -351.170380 -351.161503 -351.160559 -351.203573  34.856 -2224.902185 -2239.774149 -2252.815041 -2069.990294
84119    gdb_84120               CC1C=C(C)C2COC12       2.37752    1.658850    1.139550   1.7663   84.57 -0.2325  0.0235  0.2560  1154.0177  0.183142 -387.095038 -387.086439 -387.085495 -387.128034  33.040 -2041.291170 -2054.559847 -2066.414747 -1899.370597
84120    gdb_84121               CC1C=C(C)C2OCC12       2.32740    1.657920    1.124320   1.6776   84.06 -0.2352  0.0187  0.2539  1163.2993  0.183268 -387.092523 -387.083928 -387.082984 -387.125543  33.058 -2039.712984 -2052.984172 -2064.839072 -1897.807472
84121    gdb_84122             CC1=CC(O)C(C)(C)C1       2.27274    1.353910    1.095590   2.0033   87.51 -0.2399  0.0163  0.2562  1266.9563  0.204349 -388.317748 -388.307739 -388.306795 -388.351846  38.777 -2180.701079 -2194.862075 -2207.902967 -2026.101059
84122    gdb_84123             CC1=CC(O)C(C)(O)C1       2.40069    1.347590    1.074660   1.2754   80.82 -0.2408  0.0152  0.2560  1235.5173  0.180933 -424.250261 -424.240526 -424.239582 -424.284567  37.178 -2002.019146 -2014.574346 -2026.429246 -1860.664586
84123    gdb_84124               CC1C=C(C)CC1(C)C       2.28394    1.318580    1.050700   0.2568   94.89 -0.2234  0.0329  0.2564  1333.0050  0.227702 -352.389949 -352.379752 -352.378808 -352.424029  40.023 -2362.341089 -2378.161846 -2392.388730 -2194.614836
84124    gdb_84125               CC1C=C(C)CC1(C)O       2.34489    1.322860    1.055500   1.3980   87.90 -0.2259  0.0303  0.2562  1287.5559  0.204016 -388.318477 -388.308484 -388.307540 -388.352451  38.939 -2181.158533 -2195.329569 -2208.370461 -2026.480702
84125    gdb_84126               CC1N=C(C)OC1(C)C       2.23046    1.485820    1.160580   1.4135   82.96 -0.2369  0.0343  0.2711  1213.2053  0.192465 -404.396463 -404.386508 -404.385563 -404.431030  37.565 -2081.491279 -2094.796979 -2107.244248 -1933.562934
84126    gdb_84127               CC1N=C(N)OC1(C)C       2.24688    1.517820    1.179170   1.6301   79.44 -0.2173  0.0626  0.2798  1171.4712  0.182139 -420.452266 -420.442689 -420.441745 -420.486184  37.085 -1967.903992 -1980.557711 -1992.412611 -1825.945768
84127    gdb_84128             CC1=CC(O)C2(CC2)C1       2.62798    1.342010    1.004620   2.0205   85.19 -0.2388  0.0191  0.2579  1256.2747  0.182381 -387.096022 -387.087043 -387.086099 -387.129881  34.859 -2041.908638 -2054.938863 -2066.793763 -1900.529606
84128    gdb_84129             CC1=CC(O)C2(CN2)C1       2.73023    1.348360    1.013290   1.8426   81.72 -0.2393  0.0112  0.2505  1226.5764  0.171444 -403.139833 -403.131117 -403.130173 -403.173244  33.755 -1920.796264 -1933.102343 -1944.364247 -1785.513481
84129    gdb_84130             CC1=CC(O)C2(CO2)C1       2.85244    1.369680    1.037300   2.4900   77.59 -0.2435  0.0181  0.2616  1189.2735  0.158530 -423.022735 -423.014196 -423.013252 -423.055627  33.063 -1859.587153 -1871.115749 -1881.784657 -1730.716258
84130    gdb_84131               CC1C=C(C)CC11CC1       2.48846    1.354570    1.023380   0.3465   92.21 -0.2256  0.0333  0.2589  1291.1818  0.205568 -351.168231 -351.158941 -351.157997 -351.202015  36.285 -2223.553669 -2238.166471 -2251.207363 -2069.012635
84131    gdb_84132               CC1C=C(C)CC11CO1       2.52758    1.373710    1.025120   1.8265   85.02 -0.2343  0.0268  0.2610  1250.7508  0.181514 -387.094964 -387.085891 -387.084947 -387.128662  34.713 -2041.244734 -2054.215972 -2066.070872 -1899.764672
84132    gdb_84133               CC1N=C(C)OC11CC1       2.53897    1.504400    1.082460   1.2202   80.63 -0.2291  0.0304  0.2595  1187.6210  0.170184 -403.167652 -403.158706 -403.157762 -403.201548  33.845 -1938.252937 -1950.414689 -1961.676593 -1803.274496
84133    gdb_84134               CC1N=C(N)OC11CC1       2.55287    1.537540    1.103180   1.6089   77.02 -0.2171  0.0585  0.2756  1144.1510  0.159831 -419.223211 -419.214622 -419.213678 -419.256549  33.373 -1824.512538 -1836.009130 -1846.678038 -1695.561321
84134    gdb_84135              CC1=CC(O)C(C1)C#C       2.51015    1.217460    0.874410   2.4119   84.65 -0.2409  0.0121  0.2530  1341.0579  0.157673 -385.873233 -385.863895 -385.862951 -385.907412  35.233 -1902.449156 -1913.476999 -1924.145907 -1774.641888
84135    gdb_84136              CC1=CC(O)C(C1)C#N       2.12984    1.377960    0.974450   5.0507   78.65 -0.2620 -0.0034  0.2586  1247.5014  0.147560 -401.981435 -401.972456 -401.971512 -402.015742  33.036 -1821.742713 -1832.106652 -1842.182564 -1700.393140
84136    gdb_84137                CC1C=C(C)CC1C#C       2.91685    1.159090    0.915990   0.8505   91.25 -0.2326  0.0260  0.2586  1343.2608  0.181276 -349.947302 -349.937742 -349.936798 -349.981317  36.464 -2085.261353 -2097.927622 -2109.782522 -1944.236235
84137    gdb_84138                CC1C=C(C)CC1C#N       2.92571    1.167350    0.921460   4.2472   85.83 -0.2472  0.0118  0.2590  1312.8675  0.171123 -366.056671 -366.047470 -366.046526 -366.090559  34.326 -2005.287213 -2017.289578 -2028.551482 -1870.559776
84138    gdb_84139                CC1N=C(C)OC1C#C       2.65772    1.358080    1.021080   0.8748   79.32 -0.2471  0.0193  0.2663  1207.5934  0.145872 -401.942651 -401.933357 -401.932413 -401.977828  33.832 -1797.405404 -1807.571677 -1817.647589 -1676.601764
84139    gdb_84140                CC1N=C(C)OC1C#N       2.64099    1.381500    1.037190   3.0536   74.14 -0.2679 -0.0011  0.2668  1174.6055  0.135483 -418.048093 -418.039175 -418.038231 -418.082472  31.841 -1714.967037 -1724.480073 -1733.962989 -1600.040018
84140    gdb_84141                CC1N=C(N)NC1C#N       2.49704    1.428360    1.069020   4.0122   74.35 -0.2314  0.0121  0.2434  1145.1950  0.137966 -414.224510 -414.215897 -414.214952 -414.257874  32.254 -1664.795182 -1674.498981 -1683.981270 -1548.871052
84141    gdb_84142                CC1N=C(N)OC1C#C       2.58156    1.419180    1.051660   1.3529   75.55 -0.2265  0.0229  0.2494  1157.7193  0.135634 -417.998532 -417.989691 -417.988747 -418.032293  33.306 -1683.867063 -1693.428418 -1702.911334 -1568.552244
84142    gdb_84143                CC1N=C(N)OC1C#N       2.59493    1.435980    1.064990   2.8133   70.53 -0.2434  0.0034  0.2468  1126.6962  0.125168 -434.104399 -434.095883 -434.094939 -434.137909  31.372 -1601.695387 -1610.571502 -1619.461422 -1492.600438
84143    gdb_84144              CC1=CC(O)C(C1)C=O       1.93197    1.484020    0.956860   2.4612   78.44 -0.2454 -0.0213  0.2242  1265.7700  0.157834 -423.053382 -423.044128 -423.043184 -423.088231  33.786 -1878.818422 -1889.898348 -1900.567256 -1751.175561
84144    gdb_84145                CC1C=C(C)CC1C=O       2.55596    1.212550    0.933800   3.0168   85.59 -0.2314 -0.0178  0.2136  1328.2660  0.181115 -387.123875 -387.114290 -387.113346 -387.158665  35.300 -2059.386647 -2072.036601 -2083.891501 -1918.591825
84145    gdb_84146                CC1C=C(C)CN1C=O       2.32687    1.334830    0.903560   4.1372   83.62 -0.2334  0.0119  0.2453  1321.4486  0.170464 -403.198505 -403.189175 -403.188231 -403.232791  34.142 -1957.613472 -1969.534260 -1980.796164 -1822.879760
84146    gdb_84147                CC1N=C(C)OC1C=O       2.28615    1.543620    1.104620   2.1856   73.79 -0.2451 -0.0323  0.2128  1151.8182  0.146001 -439.120106 -439.110995 -439.110051 -439.154718  32.488 -1772.084161 -1782.364641 -1792.440553 -1650.669955
84147    gdb_84148                CC1N=C(N)OC1C=O       2.27257    1.604630    1.130380   1.0611   70.31 -0.2291 -0.0309  0.1982  1106.0362  0.135769 -455.176724 -455.168048 -455.167103 -455.210488  31.932 -1659.008294 -1668.672560 -1678.154849 -1543.439334
84148    gdb_84149               CC1=CC(O)C2CC2C1       2.36396    1.522330    1.055470   1.9732   84.27 -0.2369  0.0209  0.2578  1202.4388  0.183607 -387.099344 -387.090732 -387.089788 -387.132187  34.069 -2043.993223 -2057.253744 -2069.108644 -1901.976641
84149    gdb_84150               CC1=CC(O)C2CN2C1       2.41518    1.553590    1.077460   1.8402   81.01 -0.2252  0.0128  0.2380  1167.1034  0.171693 -403.131420 -403.122911 -403.121967 -403.164229  33.243 -1915.517031 -1927.953004 -1939.214908 -1779.856487
84150    gdb_84151               CC1=CC(O)C2NC2C1       2.45557    1.537450    1.070120   2.5556   80.94 -0.2346  0.0250  0.2595  1172.9748  0.172676 -403.143609 -403.135272 -403.134328 -403.176306  32.857 -1923.165738 -1935.709643 -1946.971547 -1787.434914
84151    gdb_84152               CC1=CC(O)C2OC2C1       2.48230    1.548340    1.075390   2.4971   77.23 -0.2435  0.0161  0.2596  1152.8686  0.159606 -423.026897 -423.018570 -423.017626 -423.059663  32.276 -1862.198846 -1873.860473 -1884.529381 -1733.248884
84152    gdb_84153               CC1C=C(C)CC2CC12       2.32630    1.514180    1.046690   0.3473   92.01 -0.2263  0.0318  0.2581  1254.8813  0.206956 -351.173273 -351.164390 -351.163446 -351.206359  35.317 -2226.717569 -2241.585767 -2254.626659 -2071.738534
84153    gdb_84154               CC1C=C(C)CC2OC12       2.42241    1.536870    1.060110   1.7476   85.01 -0.2331  0.0278  0.2610  1208.4044  0.182719 -387.101673 -387.092956 -387.092012 -387.134815  33.754 -2045.454692 -2058.649324 -2070.504224 -1903.625735
84154    gdb_84155               CC1N=C(C)OC2CC12       2.46027    1.638980    1.114990   1.5356   80.36 -0.2384  0.0319  0.2702  1149.7749  0.171199 -403.161954 -403.153352 -403.152408 -403.195105  33.046 -1934.677390 -1947.055005 -1958.316910 -1799.231455
84155    gdb_84156              CC1=CC(N)C(=O)OC1       2.82235    1.341350    1.082030   4.5102   74.71 -0.2447 -0.0082  0.2365  1163.8553  0.148149 -439.118891 -439.110040 -439.109096 -439.152631  32.602 -1771.321738 -1781.765370 -1791.841282 -1649.360343
84156    gdb_84157              CC1=CC(O)C(=N)OC1       2.84173    1.355800    0.979210   3.6127   75.90 -0.2511  0.0028  0.2539  1207.3893  0.147564 -439.104898 -439.096302 -439.095358 -439.138167  32.473 -1762.541004 -1773.144651 -1783.220563 -1640.284053
84157    gdb_84158              CC1=CC(O)C(=O)CC1       2.63048    1.357280    0.977070   3.3408   78.26 -0.2443 -0.0236  0.2207  1230.2017  0.159022 -423.066927 -423.058179 -423.057235 -423.100309  33.225 -1887.318031 -1898.715477 -1909.384385 -1758.754615
84158    gdb_84159              CC1=CC(O)C(=O)NC1       2.87370    1.329030    0.948150   4.4407   75.01 -0.2417  0.0096  0.2513  1225.2988  0.148337 -439.134723 -439.126096 -439.125152 -439.168107  32.503 -1781.256460 -1791.840654 -1801.916566 -1659.071673
84159    gdb_84160              CC1=CC(O)C(=O)OC1       2.87914    1.355980    0.979200   4.1386   70.92 -0.2548 -0.0059  0.2489  1188.3474  0.135367 -459.005398 -458.996937 -458.995993 -459.038579  31.559 -1712.374797 -1722.174605 -1731.657521 -1596.800189
84160    gdb_84161                CC1C=C(C)CCC1=O       2.58987    1.297410    0.973270   2.8808   85.73 -0.2323 -0.0105  0.2218  1287.8290  0.182319 -387.139647 -387.130390 -387.129445 -387.173742  34.889 -2069.283719 -2082.139495 -2093.993768 -1928.052778
84161    gdb_84162                CC1C=C(C)CNC1=O       2.77002    1.308850    0.942600   3.8133   82.93 -0.2366  0.0169  0.2535  1278.1807  0.171587 -403.209171 -403.199939 -403.198995 -403.243556  34.184 -1964.306483 -1976.288767 -1987.550671 -1829.634894
84162    gdb_84163                CC1C=C(C)COC1=N       2.72072    1.333320    1.001430   3.3786   83.87 -0.2464  0.0142  0.2606  1247.5484  0.170762 -403.177144 -403.167753 -403.166809 -403.212474  34.169 -1944.209252 -1956.091763 -1967.353667 -1810.130659
84163    gdb_84164                CC1C=C(C)COC1=O       2.78286    1.334330    0.949790   4.3609   79.10 -0.2532  0.0080  0.2612  1254.5399  0.158550 -423.079824 -423.070609 -423.069665 -423.115468  33.245 -1895.411015 -1906.515414 -1917.184322 -1768.267024
84164    gdb_84165                CC1N=C(C)OCC1=O       2.79166    1.394710    0.979780   2.0359   74.41 -0.2358 -0.0277  0.2081  1207.1222  0.146101 -439.125109 -439.116002 -439.115057 -439.159617  32.801 -1775.223589 -1785.506578 -1795.581863 -1653.744121
84165    gdb_84166                CC1N=C(N)COC1=N       2.76456    1.415390    1.100080   4.1442   76.16 -0.2409  0.0122  0.2531  1135.3959  0.149161 -435.291063 -435.282449 -435.281505 -435.324269  32.677 -1718.486107 -1729.077832 -1739.153744 -1595.829433
84166    gdb_84167                CC1N=C(N)COC1=O       2.80493    1.413080    1.084520   4.6721   71.02 -0.2387  0.0071  0.2459  1121.9774  0.136839 -455.192988 -455.184447 -455.183503 -455.226345  31.822 -1669.214101 -1678.963080 -1688.445996 -1553.389744
84167    gdb_84168                CC1N=C(N)OCC1=O       2.83509    1.421830    0.994850   3.3071   70.79 -0.2262 -0.0222  0.2039  1162.7263  0.135820 -455.183091 -455.174346 -455.173402 -455.216854  32.388 -1663.003644 -1672.624612 -1682.107528 -1547.434056
84168    gdb_84169              CC1=CN(C(=O)CC1)C       2.84527    1.324200    0.937660   3.1565   84.87 -0.2040  0.0024  0.2064  1275.2410  0.171425 -403.209936 -403.200745 -403.199801 -403.243889  33.966 -1964.786527 -1976.794540 -1988.056444 -1829.843854
84169    gdb_84170              CC1=CN(C(=O)NC1)C       2.94198    1.344220    0.938820   3.3003   81.66 -0.1977  0.0174  0.2151  1252.9557  0.160142 -419.268841 -419.259418 -419.258474 -419.304040  33.528 -1853.145774 -1864.119023 -1874.787932 -1725.362351
84170    gdb_84171              CC1=CN(C(=O)OC1)C       2.98866    1.364430    0.963220   4.4884   77.50 -0.2127  0.0040  0.2167  1218.6691  0.147539 -439.140282 -439.131201 -439.130256 -439.174621  32.318 -1784.744783 -1795.044088 -1805.119372 -1663.159266
84171    gdb_84172              CC1C=C(C=O)C2CC12       3.41472    1.175550    0.966530   3.5120   84.29 -0.2454 -0.0548  0.1906  1245.9051  0.159546 -385.907429 -385.899186 -385.898242 -385.940253  31.617 -1923.907453 -1935.622419 -1946.291327 -1795.249911
84172    gdb_84173              CC1C=C(C=O)C2CN12       3.63577    1.182890    0.983460   3.2939   80.67 -0.2337 -0.0635  0.1702  1211.8522  0.147681 -401.943155 -401.935038 -401.934094 -401.975879  30.773 -1797.721669 -1808.626520 -1818.702432 -1675.378749
84173    gdb_84174              CC1C=C(C=O)C2NC12       3.52150    1.184810    0.979110   3.5605   80.88 -0.2421 -0.0571  0.1850  1218.6812  0.148208 -401.946949 -401.938851 -401.937907 -401.979677  30.753 -1800.102438 -1811.019212 -1821.095124 -1677.762028
84174    gdb_84175              CC1C=C(C=O)C2OC12       3.60525    1.188580    0.986170   4.0958   76.75 -0.2539 -0.0658  0.1882  1197.8905  0.135382 -421.829368 -421.821337 -421.820392 -421.862109  30.026 -1738.590241 -1748.660505 -1758.142794 -1622.995553
84175    gdb_84176              CC1N=C(C=O)N2CC12       3.47614    1.269310    1.039700   3.6219   75.16 -0.2540 -0.0746  0.1794  1154.4520  0.136214 -417.998875 -417.990861 -417.989917 -418.031629  29.792 -1684.082299 -1694.162603 -1703.645519 -1568.135578
84176    gdb_84177              CN1C=C(C=O)C2CC12       3.53807    1.184330    0.945000   5.9426   86.19 -0.1968 -0.0242  0.1726  1239.5262  0.148045 -401.957315 -401.948982 -401.948038 -401.990571  30.932 -1806.607196 -1817.376506 -1827.452418 -1684.598111
84177    gdb_84178              OC1C=C(C=O)C2CC12       3.49525    1.188320    0.981090   3.3700   76.68 -0.2495 -0.0624  0.1871  1185.4679  0.135916 -421.827605 -421.819550 -421.818605 -421.860359  30.450 -1737.483942 -1747.539146 -1757.021435 -1621.897412
84178    gdb_84179              OC1C=C(C=O)C2NC12       3.59057    1.206190    1.004370   2.0703   72.62 -0.2488 -0.0678  0.1810  1150.0814  0.125203 -437.871157 -437.863521 -437.862577 -437.903545  29.035 -1616.209043 -1625.637993 -1634.527913 -1506.770218
84179    gdb_84180              OC1C=C(C=O)C2OC12       3.67820    1.205970    1.006170   2.3490   68.64 -0.2602 -0.0773  0.1829  1133.9068  0.112243 -457.750967 -457.743347 -457.742402 -457.783421  28.445 -1553.059675 -1561.610112 -1569.906409 -1450.399830
84180    gdb_84181               CC1C=C(CC1=O)C#C       3.49806    1.072700    0.859430   2.1595   85.25 -0.2393 -0.0314  0.2079  1318.6605  0.134048 -384.699101 -384.690291 -384.689347 -384.732872  32.802 -1793.522378 -1803.104441 -1812.587357 -1678.830048
84181    gdb_84182               CC1C=C(CC1=O)C#N       3.48663    1.075820    0.860350   2.9582   78.44 -0.2625 -0.0559  0.2066  1289.6351  0.123832 -400.803404 -400.794963 -400.794019 -400.837007  30.655 -1710.369278 -1719.293711 -1728.183631 -1601.948901
84182    gdb_84183               CC1C=C(NC1=O)C#C       3.55720    1.117950    0.889990   2.9841   81.95 -0.2191 -0.0358  0.1832  1269.1781  0.123230 -400.769703 -400.761041 -400.760097 -400.803023  32.329 -1689.221598 -1698.007351 -1706.897271 -1580.623635
84183    gdb_84184               CC1C=C(NC1=O)C#N       3.55148    1.120640    0.890850   2.3058   75.44 -0.2451 -0.0603  0.1848  1241.0567  0.112862 -416.871496 -416.863174 -416.862230 -416.904681  30.273 -1604.493450 -1612.603376 -1620.900300 -1502.188148
84184    gdb_84185               CC1N=C(NC1=N)C#C       3.53101    1.160970    0.915970   3.4222   82.00 -0.2340 -0.0426  0.1914  1243.9073  0.123966 -396.925125 -396.916487 -396.915543 -396.958450  32.109 -1625.875191 -1634.675378 -1643.565298 -1516.920176
84185    gdb_84186               CC1N=C(NC1=N)C#N       3.52470    1.163680    0.917030   2.5798   75.78 -0.2564 -0.0679  0.1884  1216.7051  0.113441 -413.024801 -413.016483 -413.015539 -413.057971  30.206 -1539.818607 -1547.930416 -1556.227340 -1437.143702
84186    gdb_84187               CC1N=C(NC1=O)C#C       3.54144    1.164080    0.918310   2.6984   76.59 -0.2500 -0.0507  0.1993  1222.9325  0.111965 -416.828660 -416.820268 -416.819324 -416.861763  30.923 -1577.613474 -1585.679475 -1593.976399 -1475.256716
84187    gdb_84188               CC1N=C(OC1=O)C#C       3.55691    1.195260    0.939460   2.0970   72.54 -0.2762 -0.0594  0.2169  1191.0234  0.099548 -436.702901 -436.694786 -436.693842 -436.735801  29.532 -1510.969508 -1518.320776 -1526.024704 -1415.222930
84188    gdb_84189               CN1C=C(CC1=O)C#C       3.96063    1.064230    0.847730   2.5790   85.79 -0.2057 -0.0284  0.1773  1305.0035  0.123242 -400.770636 -400.761908 -400.760964 -400.804092  31.975 -1689.807063 -1698.551401 -1707.441321 -1581.294442
84189    gdb_84190               CN1C=C(CC1=O)C#N       3.94341    1.068440    0.849610   3.9724   78.75 -0.2351 -0.0514  0.1837  1274.3869  0.113201 -416.876368 -416.868048 -416.867103 -416.909678  29.644 -1607.550674 -1615.661855 -1623.958151 -1505.323810
84190    gdb_84191               NC1C=C(NC1=O)C#N       3.60920    1.122170    0.887800   1.3995   71.70 -0.2509 -0.0678  0.1831  1217.2516  0.102204 -432.912125 -432.904009 -432.903065 -432.945036  29.665 -1481.384342 -1488.734355 -1496.438283 -1385.284476
84191    gdb_84192               OC1C=C(CC1=O)C#C       3.73574    1.073460    0.866570   2.2601   77.72 -0.2472 -0.0436  0.2036  1263.9121  0.110590 -420.619564 -420.611156 -420.610211 -420.652785  31.342 -1607.278962 -1615.335550 -1623.631847 -1505.356440
84192    gdb_84193               OC1C=C(CC1=O)C#N       3.71671    1.076510    0.866740   2.5043   70.90 -0.2748 -0.0669  0.2079  1235.9295  0.100286 -436.722662 -436.714606 -436.713661 -436.755708  29.250 -1523.369714 -1530.758005 -1538.461305 -1427.714752
84193    gdb_84194               OC1C=C(NC1=N)C#C       3.78377    1.112070    0.889140   3.3422   79.43 -0.2199 -0.0396  0.1803  1240.3789  0.112043 -416.785948 -416.777575 -416.776631 -416.818901  31.732 -1550.811310 -1558.889233 -1567.186157 -1448.360425
84194    gdb_84195               OC1C=C(NC1=N)C#N       3.77862    1.114650    0.889560   2.0959   72.92 -0.2444 -0.0637  0.1807  1212.5385  0.101649 -432.887457 -432.879426 -432.878481 -432.920263  29.684 -1465.904950 -1473.308301 -1481.011601 -1369.739195
84195    gdb_84196               OC1C=C(NC1=O)C#C       3.77999    1.116360    0.890560   2.9821   74.20 -0.2319 -0.0486  0.1833  1220.4922  0.099822 -436.688055 -436.679802 -436.678858 -436.720959  30.769 -1501.653510 -1508.918182 -1516.622110 -1405.909442
84196    gdb_84197               OC1C=C(NC1=O)C#N       3.76662    1.119360    0.890830   1.4009   67.77 -0.2592 -0.0732  0.1860  1193.0777  0.089368 -452.788627 -452.780698 -452.779754 -452.821397  28.770 -1416.159174 -1422.737978 -1429.848910 -1326.708393
84197    gdb_84198               CC1C=C(CC1=O)C=O       3.32739    1.076710    0.852340   3.4475   77.97 -0.2517 -0.0679  0.1837  1317.0516  0.134312 -421.877700 -421.868993 -421.868049 -421.911716  31.439 -1768.919006 -1778.565074 -1788.047990 -1654.124392
84198    gdb_84199               CC1C=C(NC1=O)C=O       3.33671    1.146480    0.895810   3.5729   75.52 -0.2377 -0.0758  0.1620  1254.2802  0.123831 -437.950987 -437.942566 -437.941622 -437.984347  30.720 -1666.303086 -1675.239442 -1684.129362 -1557.474200
84199    gdb_84200               CC1N=C(NC1=N)C=O       3.29728    1.190040    0.920550   0.5421   74.94 -0.2446 -0.0857  0.1589  1230.3335  0.124495 -434.106512 -434.098070 -434.097126 -434.139885  30.697 -1603.021314 -1611.943864 -1620.833784 -1493.840395
84200    gdb_84201               CC1N=C(NC1=O)C=O       3.41326    1.147800    0.896990   1.8682   69.35 -0.2586 -0.0924  0.1663  1232.2277  0.111695 -453.999101 -453.990631 -453.989687 -454.032711  29.974 -1547.890883 -1555.907310 -1564.204234 -1445.596248
84201    gdb_84202               CC1N=C(OC1=O)C=O       3.41308    1.177610    0.915920   1.0468   64.87 -0.2813 -0.0992  0.1821  1201.6095  0.099403 -473.875469 -473.867290 -473.866346 -473.908824  28.607 -1482.581629 -1489.892109 -1497.596037 -1386.864543
84202    gdb_84203               CN1C=C(CC1=O)C=O       3.78707    1.064350    0.839540   4.5602   79.40 -0.2330 -0.0580  0.1750  1303.4174  0.123806 -437.952826 -437.944304 -437.943360 -437.986401  30.320 -1667.457075 -1676.330053 -1685.219973 -1558.763104
84203    gdb_84204               OC1C=C(CC1=O)C=O       3.57605    1.075130    0.857780   1.9196   70.26 -0.2658 -0.0768  0.1890  1261.0624  0.110898 -457.797766 -457.789497 -457.788553 -457.831097  29.962 -1582.426468 -1590.569653 -1598.866577 -1480.316949
84204    gdb_84205               OC1C=C(NC1=N)C=O       3.53912    1.140910    0.893380   0.8348   72.74 -0.2337 -0.0788  0.1549  1223.8755  0.112483 -453.967433 -453.959235 -453.958291 -454.000506  30.273 -1528.018928 -1536.206038 -1544.502962 -1425.387321
84205    gdb_84206               OC1C=C(NC1=O)C=O       3.53710    1.144380    0.893700   2.1780   67.58 -0.2510 -0.0856  0.1654  1205.5679  0.100282 -473.868807 -473.860751 -473.859806 -473.901788  29.272 -1478.401164 -1485.788827 -1493.492128 -1382.449390
84206    gdb_84207             CC1C=C2C3C4C1C2N34       3.84137    1.644530    1.519510   2.2229   80.26 -0.2071 -0.0462  0.1609   924.7547  0.148619 -364.676831 -364.670158 -364.669213 -364.707534  27.895 -1767.276815 -1779.088416 -1789.163701 -1643.921723
84207    gdb_84208             CC1C=C2C3C4C2C1N34       3.99143    1.662230    1.494610   0.9971   81.28 -0.2082 -0.0470  0.1612   925.1065  0.148384 -364.668751 -364.661957 -364.661013 -364.699483  28.319 -1762.206542 -1773.942215 -1784.018127 -1638.869648
84208    gdb_84209             CC1C=C2C3C4C3C2C14       3.75269    1.634120    1.517400   1.1807   84.90 -0.1929 -0.0302  0.1626   944.9643  0.160042 -348.631827 -348.625016 -348.624072 -348.662561  29.011 -1887.640571 -1900.254757 -1910.923665 -1757.927558
84209    gdb_84210             CC1C=C2C3C4C3N1C24       3.76116    1.742250    1.590210   0.9181   81.09 -0.2004 -0.0412  0.1592   898.6960  0.148015 -364.663350 -364.656563 -364.655619 -364.694031  28.573 -1758.817366 -1770.557432 -1780.633344 -1635.448469
84210    gdb_84211           CC1N=C2C3C4C(C13)N24       3.99634    1.672280    1.576630   3.7153   75.90 -0.2060 -0.0491  0.1569   893.5126  0.136466 -380.729096 -380.722552 -380.721607 -380.759640  27.344 -1651.469401 -1662.472771 -1671.955060 -1534.391909
84211    gdb_84212             OC1C=C2C3C4C1C2N34       3.90231    1.681410    1.549100   2.3964   73.61 -0.2105 -0.0477  0.1629   869.9153  0.125152 -400.599992 -400.593589 -400.592645 -400.630501  26.629 -1582.726418 -1592.929714 -1601.819634 -1472.364527
84212    gdb_84213             OC1C=C2C3C4C2C1N34       4.07895    1.663900    1.492780   1.9053   73.94 -0.2209 -0.0579  0.1630   879.4498  0.124942 -400.592554 -400.586002 -400.585058 -400.623148  27.089 -1578.059006 -1588.168803 -1597.058723 -1467.750454
84213    gdb_84214             OC1C=C2C3C4C3C2C14       3.80947    1.656140    1.538530   2.1069   77.74 -0.2014 -0.0382  0.1631   891.9711  0.136777 -384.556986 -384.550511 -384.549566 -384.587487  27.627 -1704.343937 -1715.391233 -1724.873521 -1587.599653
84214    gdb_84215              CC1C=C2C=CC3C1C23       3.05428    1.668650    1.509380   0.6515   85.86 -0.1898 -0.0148  0.1750   970.2094  0.160735 -348.692402 -348.685270 -348.684326 -348.723553  29.660 -1925.651929 -1938.064684 -1948.733592 -1796.200587
84215    gdb_84216              CC1C=C2C=CC3C2N13       3.02603    1.761490    1.608450   1.3648   81.74 -0.2000 -0.0274  0.1726   922.2824  0.148493 -364.723082 -364.715977 -364.715033 -364.754227  29.138 -1796.299733 -1807.840251 -1817.916163 -1673.222001
84216    gdb_84217              OC1C=C2C=CC3C1C23       3.07854    1.706490    1.542310   1.6577   78.73 -0.2001 -0.0246  0.1755   914.9933  0.137525 -384.618704 -384.611901 -384.610957 -384.649614  28.277 -1743.072537 -1753.914010 -1763.396926 -1626.584904
84217    gdb_84218             CC12CC3=CC(O)C1C23       2.93070    1.537110    1.300240   2.1603   82.89 -0.2129 -0.0350  0.1779  1044.8695  0.158911 -385.788679 -385.780820 -385.779876 -385.820525  31.809 -1849.390760 -1861.346689 -1872.015597 -1720.119513
84218    gdb_84219             CC1C=C2CC3(C)C1C23       2.87641    1.524000    1.287470   1.1107   90.09 -0.2037 -0.0267  0.1771  1097.3120  0.182135 -349.862835 -349.854627 -349.853683 -349.894960  33.187 -2032.257550 -2045.772211 -2057.627111 -1890.046440
84219    gdb_84220             CC1C=C2CC3(C)C2N13       2.79195    1.655000    1.363700   0.9020   86.07 -0.2052 -0.0401  0.1651  1041.5558  0.170037 -365.898027 -365.889863 -365.888918 -365.930144  32.650 -1905.736675 -1918.389767 -1929.651043 -1769.897920
84220    gdb_84221             CC1C=C2CC3(O)C1C23       2.95070    1.528950    1.293230   1.7344   82.53 -0.2079 -0.0321  0.1759  1048.5152  0.158673 -385.786842 -385.779022 -385.778077 -385.818561  31.931 -1848.238026 -1860.218428 -1870.886708 -1718.887086
84221    gdb_84222             CC1N=C2CC3(C)C1N23       3.17398    1.531700    1.303850   2.5202   81.21 -0.2333 -0.0388  0.1945  1052.1034  0.158947 -381.982628 -381.974667 -381.973722 -382.014652  31.422 -1810.220393 -1822.111688 -1832.779969 -1680.700653
84222    gdb_84223             CC1N=C2NC3(C)C1C23       3.08016    1.523290    1.317350   3.6587   82.21 -0.2194 -0.0474  0.1720  1051.7728  0.158231 -381.942964 -381.934936 -381.933992 -381.974963  32.065 -1785.330876 -1797.180128 -1807.849036 -1655.795448
84223    gdb_84224             CC1N=C2OC3(C)C1C23       3.17834    1.514480    1.329750   3.7629   77.89 -0.2124 -0.0491  0.1633  1032.9793  0.145175 -401.823919 -401.815862 -401.814918 -401.856003  31.752 -1722.900006 -1733.842508 -1743.918420 -1600.155480
84224    gdb_84225             OC1C=C2CC3(O)C1C23       2.99409    1.561560    1.319540   1.3385   75.91 -0.2124 -0.0342  0.1782   991.7838  0.135285 -421.711367 -421.703848 -421.702904 -421.742879  30.602 -1664.543551 -1674.935100 -1684.418016 -1548.177655
84225    gdb_84226             CC12C3C(O)C=C1CN23       2.69738    1.713050    1.360660   1.3613   78.95 -0.2177 -0.0464  0.1712   997.9090  0.147081 -401.825852 -401.817915 -401.816970 -401.857839  31.328 -1724.112980 -1735.130783 -1745.206068 -1601.307587
84226    gdb_84227             CC12C3CC1=CC(O)C23       2.60486    1.709250    1.349240   1.9792   82.25 -0.2184 -0.0397  0.1787  1021.4557  0.158952 -385.789837 -385.781857 -385.780913 -385.821846  31.875 -1850.117415 -1861.997416 -1872.666324 -1720.948453
84227    gdb_84228               CC1C=C2CC3C1C23C       2.89144    1.510940    1.321040   0.8673   90.04 -0.2049 -0.0270  0.1779  1093.9358  0.182204 -349.864147 -349.855902 -349.854958 -349.896357  33.144 -2033.080842 -2046.572285 -2058.427185 -1890.923070
84228    gdb_84229               CC1C=C2CC3C1C23O       2.89772    1.541750    1.339090   1.2241   82.52 -0.2100 -0.0363  0.1738  1040.7559  0.158613 -385.783750 -385.775836 -385.774892 -385.815602  31.990 -1846.297768 -1858.219184 -1868.888092 -1717.030286
84229    gdb_84230               CC1C=C2CC3N1C23C       2.84939    1.611920    1.394080   0.6479   85.87 -0.2060 -0.0403  0.1657  1043.0311  0.170110 -365.899411 -365.891235 -365.890290 -365.931543  32.626 -1906.605148 -1919.250709 -1930.511986 -1770.775805
84230    gdb_84231               CC1C=C2CN3C1C23C       3.05819    1.504680    1.337490   0.8578   86.51 -0.2060 -0.0330  0.1730  1068.3546  0.170341 -365.900986 -365.892796 -365.891852 -365.933147  32.586 -1907.593475 -1920.230251 -1931.492155 -1771.782329
84231    gdb_84232               CC1N=C2NC3C1C23O       2.94730    1.584180    1.345480   3.0412   74.62 -0.2182 -0.0570  0.1611  1000.6623  0.134604 -417.859711 -417.851951 -417.851007 -417.891476  30.903 -1596.755636 -1606.995328 -1616.478244 -1480.188309
84232    gdb_84233               CC1N=C2OC3C1C23C       2.98543    1.557650    1.355510   3.7259   77.50 -0.2132 -0.0521  0.1611  1029.0066  0.145313 -401.820565 -401.812455 -401.811511 -401.852773  31.665 -1720.795340 -1731.704584 -1741.780496 -1598.128626
84233    gdb_84234               CC1N=C2OC3C1C23N       2.95770    1.591490    1.366300   4.3594   74.02 -0.2061 -0.0527  0.1534   998.3643  0.134165 -417.861105 -417.853083 -417.852139 -417.893187  31.504 -1597.630384 -1607.705668 -1617.188584 -1481.261977
84234    gdb_84235               CC1N=C2OC3C1C23O       2.98937    1.589540    1.360790   2.7936   70.31 -0.2154 -0.0595  0.1558   979.8724  0.121616 -437.738921 -437.731173 -437.730229 -437.770701  30.557 -1533.229763 -1542.588432 -1551.478352 -1423.409413
84235    gdb_84236               OC1C=C2CC3C1C23O       2.98563    1.546120    1.355370   1.7579   75.68 -0.2144 -0.0369  0.1775   987.5860  0.135170 -421.706555 -421.698906 -421.697962 -421.738228  30.718 -1661.523978 -1671.833951 -1681.316867 -1545.259110
84236    gdb_84237             CC12C3CC(=CC1O)C23       2.46102    1.943570    1.366700   1.8721   82.09 -0.2140 -0.0360  0.1780   991.0593  0.158840 -385.788095 -385.780256 -385.779312 -385.819856  31.828 -1849.024294 -1860.992774 -1871.661682 -1719.699710
84237    gdb_84238               CC12C3N1CC3=CC2O       2.50655    2.002280    1.399150   1.6967   79.22 -0.2106 -0.0363  0.1743   960.2375  0.146739 -401.821202 -401.813291 -401.812346 -401.853106  31.352 -1721.195064 -1732.229182 -1742.304466 -1598.337587
84238    gdb_84239               CC1C=C2CC3C2C13C       2.42327    1.914720    1.346120   1.0583   89.09 -0.2048 -0.0272  0.1775  1041.3099  0.182145 -349.861692 -349.853560 -349.852615 -349.893629  33.187 -2031.540307 -2045.102659 -2056.956932 -1889.211226
84239    gdb_84240               CC1C=C2CC3C2C13O       2.50066    1.917960    1.358150   1.6790   81.98 -0.2112 -0.0287  0.1826   996.0416  0.158517 -385.786941 -385.779116 -385.778172 -385.818588  32.013 -1848.300149 -1860.277413 -1870.946321 -1718.904028
84240    gdb_84241               CC1C=C2CN3C2C13C       2.45165    1.965830    1.374650   1.0152   85.84 -0.2062 -0.0335  0.1727  1010.8910  0.170336 -365.897906 -365.889800 -365.888856 -365.929889  32.549 -1905.660747 -1918.350234 -1929.612138 -1769.737905
84241    gdb_84242               CC1N=C2CC3N2C13C       2.49555    2.005550    1.376520   2.3325   80.31 -0.2341 -0.0392  0.1948   992.1503  0.159008 -381.981485 -381.973590 -381.972646 -382.013344  31.376 -1809.503150 -1821.435861 -1832.104769 -1679.879871
84242    gdb_84243               CC1N=C2NC3C2C13C       2.48457    1.969790    1.356890   3.6314   81.05 -0.2213 -0.0489  0.1724   998.1222  0.158077 -381.939645 -381.931635 -381.930691 -381.971539  32.149 -1783.248174 -1795.108721 -1805.777629 -1653.646857
84243    gdb_84244               CC1N=C2NC3C2C13N       2.51982    1.978700    1.364730   3.2926   77.58 -0.2227 -0.0478  0.1748   972.8602  0.147259 -397.984958 -397.977102 -397.976158 -398.016680  31.729 -1663.078318 -1674.146321 -1684.222233 -1539.746444
84244    gdb_84245               CC1N=C2NC3C2C13O       2.57197    1.969790    1.366650   2.4772   74.03 -0.2294 -0.0500  0.1794   953.6056  0.134610 -417.864344 -417.856701 -417.855757 -417.895871  30.859 -1599.662886 -1609.975996 -1619.458912 -1482.946212
84245    gdb_84246               CC1N=C2OC3C2C13C       2.46554    2.008520    1.366270   3.7804   76.62 -0.2151 -0.0527  0.1623   977.5242  0.145082 -401.818225 -401.810199 -401.809254 -401.850197  31.783 -1719.326969 -1730.288924 -1740.364209 -1596.512163
84246    gdb_84247               CC1N=C2OC3C2C13O       2.56769    1.993980    1.369160   2.9022   69.67 -0.2224 -0.0527  0.1698   935.2820  0.121589 -437.742776 -437.735105 -437.734161 -437.774380  30.525 -1535.648810 -1545.055797 -1553.945717 -1425.718018
84247    gdb_84248               OC1C=C2CC3C2C13O       2.56634    1.950050    1.385450   1.2189   75.24 -0.2153 -0.0316  0.1837   943.7707  0.135193 -421.711642 -421.704107 -421.703163 -421.743086  30.660 -1664.716116 -1675.097625 -1684.580541 -1548.307549
84248    gdb_84249               CC1C=C2CC3CC1C23       3.27517    1.597270    1.371760   0.6702   88.09 -0.2137  0.0035  0.2172  1029.7646  0.184581 -349.909140 -349.901852 -349.900907 -349.940292  30.751 -2061.314354 -2075.406324 -2087.260596 -1918.492678
84249    gdb_84250               CC1C=C2CC3OC1C23       3.33743    1.688650    1.459030   0.9853   81.19 -0.2210 -0.0096  0.2114   964.2931  0.160628 -385.828443 -385.821433 -385.820489 -385.859444  29.084 -1874.343028 -1886.831712 -1897.500620 -1744.541536
84250    gdb_84251               CC1C=C2CN3CC1C23       3.40650    1.610190    1.396490   1.1495   84.22 -0.2061 -0.0029  0.2033   999.2788  0.173305 -365.940028 -365.932927 -365.931982 -365.971038  29.740 -1932.092681 -1945.412814 -1956.674091 -1795.559273
84251    gdb_84252               CC1N=C2OC3CC1C23       3.39775    1.689360    1.443120   3.5620   75.05 -0.2341 -0.0158  0.2184   947.0051  0.148930 -401.886158 -401.879273 -401.878329 -401.917064  28.417 -1761.955538 -1773.633481 -1783.709393 -1638.471807
84252    gdb_84253               OC1C=C2CC3CC1C23       3.30479    1.641800    1.406090   0.5760   80.95 -0.2192  0.0006  0.2197   970.1181  0.161133 -385.833021 -385.825967 -385.825023 -385.864035  29.517 -1877.215764 -1889.676838 -1900.345746 -1747.422430
84253    gdb_84254               OC1C=C2CC3OC1C23       3.33605    1.752570    1.513330   2.3593   73.69 -0.2309 -0.0180  0.2129   900.1306  0.137675 -421.753763 -421.747230 -421.746286 -421.784376  27.380 -1691.147423 -1702.157696 -1711.640612 -1574.217396
84254    gdb_84255               OC1C=C2CN3CC1C23       3.43100    1.658630    1.434610   1.6442   77.20 -0.2095 -0.0056  0.2039   939.0290  0.149777 -401.863765 -401.856874 -401.855930 -401.894671  28.548 -1747.903729 -1759.577907 -1769.653819 -1624.419998
84255    gdb_84256                CC1C=C2CCC2C1=O       2.96972    1.453400    1.082400   2.3718   82.93 -0.2364 -0.0145  0.2219  1148.3256  0.159384 -385.896009 -385.887823 -385.886879 -385.928882  31.442 -1916.741301 -1928.492034 -1939.160942 -1788.114506
84256    gdb_84257                CC1C=C2CCN2C1=O       2.98794    1.512080    1.080210   3.7398   80.10 -0.2062  0.0008  0.2070  1126.4776  0.148465 -401.968269 -401.960114 -401.959170 -402.001322  30.533 -1813.480930 -1824.361936 -1834.437848 -1691.344460
84257    gdb_84258                CC1C=C2CNC2C1=O       3.05252    1.463510    1.088230   3.0777   79.42 -0.2236 -0.0169  0.2066  1123.6526  0.148041 -401.927045 -401.918980 -401.918036 -401.959753  30.722 -1787.612499 -1798.549981 -1808.625893 -1665.259539
84258    gdb_84259                CC1C=C2COC2C1=O       3.12313    1.467650    1.098660   3.4565   75.32 -0.2389 -0.0258  0.2131  1099.0404  0.135383 -421.802434 -421.794467 -421.793522 -421.835111  29.871 -1721.688913 -1731.799338 -1741.281627 -1606.054065
84259    gdb_84260                CC1N=C2CCN2C1=N       2.93646    1.571160    1.105830   1.5633   80.25 -0.2237 -0.0006  0.2232  1108.2880  0.149453 -398.131179 -398.123132 -398.122188 -398.164013  30.272 -1754.833311 -1765.781461 -1775.857373 -1632.199227
84260    gdb_84261                CC1N=C2CCN2C1=O       2.96714    1.561730    1.102910   3.3097   75.51 -0.2400 -0.0116  0.2284  1093.8702  0.137145 -418.033062 -418.025084 -418.024140 -418.066036  29.382 -1705.534949 -1715.637844 -1725.120760 -1589.726281
84261    gdb_84262                CC1N=C2NCC2C1=O       3.03371    1.519680    1.111390   2.0038   74.75 -0.2370 -0.0299  0.2071  1085.2493  0.136890 -418.002043 -417.994215 -417.993270 -418.034499  29.722 -1686.070247 -1696.267269 -1705.749557 -1569.936529
84262    gdb_84263                CC1N=C2OCC2C1=O       3.07054    1.518900    1.110590   2.2586   70.29 -0.2475 -0.0395  0.2081  1068.4226  0.124237 -437.875158 -437.867459 -437.866515 -437.907531  28.858 -1618.719706 -1628.109124 -1636.999044 -1509.271469
84263    gdb_84264                CN1C=C2CCC2C1=O       3.25859    1.459500    1.081410   3.0367   81.20 -0.2011 -0.0040  0.1972  1121.6855  0.148944 -401.961143 -401.953167 -401.952223 -401.993666  30.197 -1809.009301 -1820.002631 -1830.078543 -1686.540252
84264    gdb_84265                CN1C=C2CNC2C1=O       3.30641    1.482850    1.091960   3.0201   77.91 -0.2054 -0.0183  0.1872  1094.4053  0.137619 -417.991160 -417.983301 -417.982357 -418.023616  29.406 -1679.241067 -1689.418635 -1698.901551 -1563.107349
84265    gdb_84266                CN1C=C2COC2C1=O       3.33172    1.498870    1.103010   3.9788   73.81 -0.2170 -0.0312  0.1857  1069.6216  0.124970 -437.865555 -437.857798 -437.856854 -437.897990  28.563 -1612.693737 -1622.046759 -1630.936679 -1503.284406
84266    gdb_84267                OC1C=C2CCC2C1=O       3.17832    1.459270    1.101530   2.9004   75.31 -0.2490 -0.0253  0.2237  1086.3704  0.136156 -421.819447 -421.811724 -421.810780 -421.851723  29.869 -1732.364724 -1742.628261 -1752.111177 -1616.478244
84267    gdb_84268                OC1C=C2CCN2C1=O       3.07537    1.514260    1.079730   4.6518   72.49 -0.2195 -0.0182  0.2013  1078.7531  0.124887 -437.886321 -437.878440 -437.877496 -437.918986  29.361 -1625.724589 -1634.999800 -1643.889720 -1516.459585
84268    gdb_84269                OC1C=C2CNC2C1=O       3.26296    1.467970    1.110310   3.5090   71.86 -0.2363 -0.0267  0.2096  1060.7145  0.124847 -437.850550 -437.842976 -437.842032 -437.882598  29.129 -1603.277965 -1612.745821 -1621.635741 -1493.625787
84269    gdb_84270                OC1C=C2COC2C1=O       3.32459    1.474840    1.125240   2.7436   67.83 -0.2545 -0.0356  0.2188  1034.4285  0.112173 -457.725781 -457.718314 -457.717370 -457.757791  28.261 -1537.255233 -1545.901679 -1554.198603 -1434.316774
84270    gdb_84271                 CC1C2CCC2=CC1O       2.93821    1.408340    1.109900   1.9319   84.63 -0.2297  0.0140  0.2436  1156.6537  0.183612 -387.072943 -387.064595 -387.063651 -387.105541  33.528 -2027.426358 -2040.852541 -2052.707441 -1885.256037
84271    gdb_84272                 CC1C2OCC2=CC1O       3.10119    1.442600    1.159040   2.5142   77.13 -0.2408  0.0038  0.2447  1089.0572  0.159287 -422.984808 -422.976461 -422.975516 -423.017453  32.190 -1835.787620 -1847.436697 -1858.104977 -1706.761729
84272    gdb_84273                 CC1C=C2CCC2C1C       2.91072    1.389490    1.098070   0.3363   92.09 -0.2197  0.0251  0.2448  1212.7817  0.206946 -351.145713 -351.137097 -351.136153 -351.178409  34.836 -2209.423421 -2224.459164 -2237.500056 -2054.199657
84273    gdb_84274                 CC1C=C2CCC2C1O       3.00999    1.429620    1.134120   0.9723   85.53 -0.2220  0.0241  0.2462  1152.7814  0.183233 -387.073325 -387.064859 -387.063915 -387.105966  33.656 -2027.666067 -2041.018203 -2052.873103 -1885.522728
84274    gdb_84275                 CC1C=C2COC2C1C       3.03404    1.422170    1.142690   1.4913   84.24 -0.2343  0.0068  0.2411  1146.3319  0.182975 -387.060640 -387.052174 -387.051230 -387.093272  33.272 -2019.706115 -2033.058251 -2044.913152 -1877.557129
84275    gdb_84276                 CC1C=C2COC2C1O       3.18178    1.438540    1.166500   2.5032   77.85 -0.2353  0.0063  0.2416  1098.2909  0.159042 -422.981761 -422.973441 -422.972497 -423.014351  32.133 -1833.875600 -1845.541620 -1856.210528 -1704.815196
84276    gdb_84277                 CC1N=C2NCC2C1O       3.14288    1.473620    1.188890   1.6254   76.86 -0.2319  0.0190  0.2509  1081.5229  0.160905 -419.183937 -419.175858 -419.174914 -419.216186  31.848 -1799.867749 -1811.684371 -1822.353279 -1670.233175
84277    gdb_84278                 CC1N=C2OCC2C1C       2.99269    1.470520    1.165410   3.5904   79.07 -0.2449  0.0208  0.2657  1114.4056  0.172021 -403.131955 -403.123797 -403.122853 -403.164252  32.171 -1915.852748 -1928.508977 -1939.770881 -1779.870920
84278    gdb_84279                 CC1N=C2OCC2C1O       3.10429    1.512040    1.200990   3.5683   72.53 -0.2464  0.0187  0.2651  1057.2369  0.148106 -439.058054 -439.050025 -439.049081 -439.090340  31.040 -1733.145973 -1744.105417 -1754.181329 -1610.272180
84279    gdb_84280                 OC1C=C2CCC2C1O       3.02173    1.462710    1.157620   1.0474   78.06 -0.2351  0.0076  0.2427  1091.3240  0.160443 -423.002021 -422.993976 -422.993032 -423.034499  31.757 -1846.588932 -1858.427517 -1869.096425 -1717.458248
84280    gdb_84281                 OC1C=C2COC2C1O       3.21562    1.502170    1.218150   2.4834   69.83 -0.2546 -0.0091  0.2454  1018.7306  0.137054 -458.917158 -458.909729 -458.908785 -458.948839  29.620 -1657.003403 -1667.450800 -1676.933716 -1540.487532
84281    gdb_84282               CC1C=C2CCC3C1C23       2.93478    1.592420    1.463680   0.5362   87.74 -0.2203  0.0000  0.2202  1025.8359  0.185227 -349.923593 -349.916239 -349.915294 -349.954950  30.746 -2070.383742 -2084.434296 -2096.288568 -1927.690705
84282    gdb_84283               CC1C=C2COC3C1C23       3.03413    1.636750    1.514610   1.0395   80.42 -0.2198 -0.0204  0.1994   972.1069  0.161166 -385.834058 -385.826965 -385.826021 -385.865279  29.198 -1877.866491 -1890.303092 -1900.972000 -1748.203051
84283    gdb_84284               CC1N=C2OCC3C1C23       3.16143    1.663040    1.487570   3.2166   75.34 -0.2468 -0.0244  0.2224   954.0682  0.149312 -401.892683 -401.885727 -401.884783 -401.923766  28.406 -1766.050034 -1777.683424 -1787.759336 -1642.677372
84284    gdb_84285               CC1N=C2OCC3C1N23       3.29808    1.671010    1.495490   3.3784   71.36 -0.2530 -0.0243  0.2288   933.9954  0.138024 -417.943922 -417.937110 -417.936166 -417.974968  27.253 -1649.598797 -1660.433367 -1669.916283 -1532.580291
84285    gdb_84286               OC1C=C2CCC3C1C23       2.97807    1.613740    1.480520   2.0510   80.30 -0.2301 -0.0093  0.2209   973.9004  0.161980 -385.848983 -385.841936 -385.840992 -385.880105  29.424 -1887.232062 -1899.697529 -1910.366437 -1757.506499
84286    gdb_84287               OC1C=C2CCN3C1C23       2.99186    1.704540    1.562590   2.0160   77.03 -0.2250 -0.0168  0.2082   928.4941  0.149830 -401.877743 -401.870754 -401.869810 -401.908855  28.735 -1756.675050 -1768.287732 -1778.363644 -1633.320586
84287    gdb_84288               OC1C=C2COC3C1C23       3.05061    1.681500    1.557200   1.6055   73.08 -0.2318 -0.0301  0.2017   913.6455  0.137966 -421.759958 -421.753214 -421.752270 -421.790983  27.755 -1695.034841 -1705.912709 -1715.395625 -1578.363348
84288    gdb_84289              CC1(C)C(O)C=CC1=O       2.25631    1.684600    1.239810   3.8505   77.24 -0.2374 -0.0487  0.1887  1073.2131  0.157820 -423.061742 -423.052506 -423.051562 -423.095384  34.824 -1884.064397 -1895.155619 -1905.824527 -1755.664133
84289    gdb_84290              CC1(O)C(O)C=CC1=O       2.34851    1.697810    1.246740   2.0054   70.02 -0.2472 -0.0594  0.1878  1028.6519  0.134404 -458.991684 -458.982937 -458.981992 -459.024678  33.311 -1703.769139 -1713.389479 -1722.871768 -1588.077187
84290    gdb_84291              CC1C=CC(=O)C1(C)C       2.20545    1.648240    1.226280   3.4126   84.22 -0.2329 -0.0430  0.1898  1127.0840  0.181651 -387.138872 -387.129512 -387.128568 -387.172895  35.818 -2068.797399 -2081.588543 -2093.443443 -1927.521278
84291    gdb_84292              CC1C=CC(=O)C1(C)O       2.30849    1.669980    1.231720   3.0088   77.29 -0.2412 -0.0538  0.1874  1080.9776  0.158060 -423.067086 -423.058112 -423.057168 -423.100344  34.490 -1887.417805 -1898.673434 -1909.342342 -1758.776578
84292    gdb_84293              CC1(C(=O)C=CN1C)C       2.35680    1.668660    1.250000   5.0253   83.34 -0.2017 -0.0188  0.1829  1089.9050  0.169665 -403.193593 -403.183922 -403.182978 -403.228856  35.393 -1954.531148 -1966.237956 -1977.499860 -1820.410512
84293    gdb_84294              CC1C=CC(=O)C11CC1       2.22954    1.871560    1.177150   3.5697   82.24 -0.2364 -0.0418  0.1946  1082.2709  0.159800 -385.922782 -385.914585 -385.913641 -385.955503  31.871 -1933.541599 -1945.285430 -1955.954338 -1804.819423
84294    gdb_84295              CC1C=CC(=O)C11CN1       2.22746    1.889760    1.178730   4.8561   78.74 -0.2318 -0.0488  0.1830  1064.3102  0.148457 -401.956233 -401.948162 -401.947218 -401.988951  31.015 -1805.928231 -1816.861948 -1826.937860 -1683.581547
84295    gdb_84296              CC1C=CC(=O)C11CO1       2.26451    1.893170    1.175380   4.2130   75.01 -0.2391 -0.0574  0.1817  1049.4070  0.135597 -421.838425 -421.830416 -421.829472 -421.871171  30.340 -1744.273590 -1754.357659 -1763.840575 -1628.682039
84296    gdb_84297              CN1C=CC(=O)C12CC2       2.41186    1.897990    1.171050   5.1450   81.22 -0.2020 -0.0232  0.1788  1053.2788  0.148041 -401.969732 -401.961435 -401.960491 -402.002660  31.349 -1814.398975 -1825.190875 -1835.266787 -1692.184068
84297    gdb_84298              OC1C=CC(=O)C11CC1       2.25963    1.902190    1.179550   2.0651   74.99 -0.2433 -0.0533  0.1901  1035.4371  0.136491 -421.846797 -421.838900 -421.837956 -421.879211  30.539 -1749.527095 -1759.681446 -1769.164362 -1633.727212
84298    gdb_84299              OC1C=CC(=O)C11CN1       2.27500    1.914050    1.175810   3.6116   71.51 -0.2370 -0.0597  0.1772  1018.5372  0.125088 -437.879990 -437.872215 -437.871271 -437.912393  29.699 -1621.751830 -1631.093556 -1639.983476 -1512.322418
84299    gdb_84300              OC1C=CC(=O)C11CO1       2.31852    1.931690    1.178600   4.5565   68.15 -0.2426 -0.0617  0.1809  1001.0004  0.111781 -457.759022 -457.751129 -457.750185 -457.791662  29.311 -1558.114260 -1566.493387 -1574.790311 -1455.571131
84300    gdb_84301               CC1C=CC(=O)C1C#C       2.09160    1.830940    1.067660   3.6610   80.64 -0.2378 -0.0510  0.1867  1115.5734  0.134814 -384.691971 -384.683397 -384.682453 -384.725497  32.241 -1789.048239 -1798.778394 -1808.261310 -1674.202170
84301    gdb_84302               CC1C=CC(=O)C1C#N       2.08456    1.866340    1.075740   6.0112   75.55 -0.2623 -0.0683  0.1940  1088.5571  0.124530 -400.799211 -400.790977 -400.790033 -400.832657  30.169 -1707.738133 -1716.792460 -1725.682380 -1599.219237
84302    gdb_84303               CN1C=CC(=O)C1C#C       1.97787    1.916210    1.054130   4.9966   80.29 -0.2135 -0.0314  0.1821  1115.4798  0.122890 -400.739902 -400.731119 -400.730175 -400.773838  31.758 -1670.521202 -1679.231027 -1688.120947 -1562.309785
84303    gdb_84304               OC1C=CC(=O)C1C#C       2.14862    1.849780    1.080670   4.4721   73.82 -0.2399 -0.0595  0.1803  1069.1898  0.110866 -420.609597 -420.601072 -420.600128 -420.643432  31.224 -1601.024580 -1609.007750 -1617.304674 -1499.487349
84304    gdb_84305               OC1C=CC(=O)C1C#N       2.19825    1.801310    1.130790   4.2874   68.17 -0.2696 -0.0789  0.1907  1028.8074  0.101045 -436.721455 -436.713561 -436.712617 -436.754451  28.818 -1522.612310 -1530.102258 -1537.806186 -1426.925973
84305    gdb_84306               CC1C=CC(=N)N1C=O       2.33056    1.710570    1.061800   6.1151   78.80 -0.2407 -0.0431  0.1976  1114.9348  0.136514 -418.050633 -418.042348 -418.041404 -418.083662  30.761 -1716.560910 -1726.471159 -1735.954075 -1600.786754
84306    gdb_84307               CC1C=CC(=O)C1C=O       2.19845    1.720650    1.043120   3.4885   75.28 -0.2441 -0.0567  0.1874  1119.0321  0.135004 -421.871136 -421.862722 -421.861778 -421.904643  30.916 -1764.800037 -1774.629965 -1784.112881 -1649.686020
84307    gdb_84308               CC1C=CC(=O)N1C=N       2.33353    1.724520    1.059920   5.8887   78.35 -0.2378 -0.0429  0.1949  1116.6765  0.136525 -418.052829 -418.044442 -418.043498 -418.086039  30.887 -1717.938919 -1727.785163 -1737.268079 -1602.278343
84308    gdb_84309               CC1C=CC(=O)N1C=O       2.35149    1.718490    1.063140   6.5874   73.17 -0.2477 -0.0555  0.1922  1095.5606  0.124173 -437.952970 -437.944780 -437.943836 -437.985942  29.910 -1667.547437 -1676.628747 -1685.518667 -1558.475077
84309    gdb_84310        C[NH+]1C=CC(=O)[C-]1C=O       2.20650    1.688470    1.021190  10.4689   77.39 -0.2020 -0.0522  0.1497  1127.0723  0.124182 -437.863619 -437.855438 -437.854493 -437.896478  30.227 -1611.478880 -1620.565838 -1629.455130 -1502.335612
84310    gdb_84311               OC1C=CC(=O)C1C=O       1.98058    1.885620    1.047690   6.0607   69.04 -0.2488 -0.0671  0.1817  1083.0263  0.111067 -457.790535 -457.782061 -457.781117 -457.824786  30.023 -1577.888951 -1585.903496 -1594.200420 -1476.356740
84311    gdb_84312              CC1C=CC(=O)C2CC12       3.14730    1.405590    1.083150   3.9302   82.41 -0.2335 -0.0439  0.1896  1137.6378  0.160685 -385.921095 -385.913174 -385.912230 -385.953384  31.230 -1932.482991 -1944.400015 -1955.068923 -1803.489731
84312    gdb_84313              CC1C=CC(=O)C2CN12       3.28115    1.442600    1.114780   3.5436   79.28 -0.2333 -0.0537  0.1796  1096.7953  0.148641 -401.954100 -401.946317 -401.945373 -401.986250  30.445 -1804.589755 -1815.704194 -1825.780106 -1681.886645
84313    gdb_84314              CC1C=CC(=O)C2NC12       3.21464    1.428070    1.095120   3.9611   79.14 -0.2342 -0.0478  0.1864  1111.6872  0.149279 -401.960531 -401.952732 -401.951787 -401.992790  30.389 -1808.625265 -1819.729664 -1829.804949 -1685.990554
84314    gdb_84315              CC1C=CC(=O)C2OC12       3.27755    1.440190    1.105950   3.9960   75.55 -0.2459 -0.0589  0.1870  1089.6588  0.136422 -421.842446 -421.834711 -421.833767 -421.874739  29.650 -1746.796803 -1757.052810 -1766.535726 -1630.920991
84315    gdb_84316              CC1C=CC(=O)N2CC12       2.72424    1.614040    1.206750   4.5565   78.24 -0.2420 -0.0412  0.2008  1058.3945  0.149036 -401.960032 -401.952146 -401.951202 -401.993180  30.231 -1808.312138 -1819.361944 -1829.437856 -1686.235282
84316    gdb_84317              CN1C=CC(=O)C2CC12       3.27440    1.425200    1.081360   5.7511   81.89 -0.2023 -0.0213  0.1810  1116.9851  0.149321 -401.969742 -401.961789 -401.960845 -402.002275  30.459 -1814.405250 -1825.413013 -1835.488925 -1691.942477
84317    gdb_84318              OC1C=CC(=O)C2CC12       3.20662    1.421040    1.094110   3.4079   74.96 -0.2394 -0.0512  0.1883  1082.7790  0.136937 -421.842048 -421.834293 -421.833348 -421.874302  30.125 -1746.547055 -1756.790512 -1766.272800 -1630.646770
84318    gdb_84319              OC1C=CC(=O)C2NC12       3.24607    1.457080    1.114320   2.3509   71.17 -0.2449 -0.0592  0.1857  1051.1430  0.126176 -437.884884 -437.877483 -437.876539 -437.916862  28.815 -1624.822859 -1634.399274 -1643.289194 -1515.126756
84319    gdb_84320              OC1C=CC(=O)C2OC12       3.32271    1.459420    1.120320   2.0465   67.65 -0.2560 -0.0703  0.1857  1033.2979  0.113110 -457.764890 -457.757502 -457.756558 -457.796944  28.227 -1561.796482 -1570.492502 -1578.789426 -1458.885634
84320    gdb_84321              OC1C=CC(=O)N2CC12       2.53192    1.785880    1.332650   3.0522   70.82 -0.2478 -0.0512  0.1966   967.3919  0.125519 -437.883186 -437.875606 -437.874662 -437.915428  29.004 -1623.757349 -1633.221439 -1642.111359 -1514.226908
84321    gdb_84322               CC1C=CC(=N)NC1=O       2.81695    1.450140    1.016230   1.4521   79.65 -0.2566 -0.0431  0.2135  1151.6904  0.137942 -418.075441 -418.067382 -418.066438 -418.108473  30.576 -1732.128153 -1742.180220 -1751.663136 -1616.355880
84322    gdb_84323               CC1C=CC(=N)OC1=O       2.83446    1.492990    1.038800   3.3190   75.35 -0.2711 -0.0516  0.2195  1120.1502  0.124806 -437.945797 -437.937775 -437.936831 -437.979294  29.725 -1663.046315 -1672.233046 -1681.122966 -1554.303397
84323    gdb_84324               CC1C=CC(=O)CC1=O       2.57060    1.431580    1.063840   3.9027   76.69 -0.2476 -0.0627  0.1850  1138.7236  0.135554 -421.883881 -421.875555 -421.874611 -421.917241  30.940 -1772.797639 -1782.682788 -1792.165704 -1657.591379
84324    gdb_84325               CC1C=CC(=O)NC1=N       2.72449    1.466800    1.036210   1.9735   78.26 -0.2547 -0.0508  0.2038  1140.0170  0.137880 -418.072720 -418.064627 -418.063683 -418.105998  30.609 -1730.420701 -1740.451432 -1749.934348 -1614.802795
84325    gdb_84326               CC1C=CC(=O)OC1=N       2.60353    1.543950    1.113330   3.6388   73.79 -0.2761 -0.0621  0.2141  1088.1427  0.124843 -437.943889 -437.935862 -437.934918 -437.977065  29.734 -1661.849027 -1671.032622 -1679.922542 -1552.904680
84326    gdb_84327      CN1C=CC(=O)[CH-]C1=[NH2+]       3.18165    1.367040    0.963690   7.4632   80.81 -0.2021 -0.0005  0.2016  1177.8771  0.138132 -418.062781 -418.054560 -418.053615 -418.095372  31.460 -1724.183889 -1734.134299 -1743.616588 -1608.134885
84327    gdb_84328               CN1C=CC(=O)CC1=O       3.18230    1.359660    0.970540   4.3456   75.47 -0.2405 -0.0608  0.1797  1156.3789  0.124533 -437.958318 -437.949941 -437.948997 -437.992607  29.971 -1670.903355 -1679.867321 -1688.757241 -1562.657425
84328    gdb_84329               NC1C=CC(=N)OC1=O       3.02084    1.466530    1.015070   1.9276   71.46 -0.2621 -0.0582  0.2040  1104.2317  0.114003 -453.988643 -453.980804 -453.979860 -454.021548  29.241 -1541.328394 -1549.740780 -1558.037704 -1438.591365
84329    gdb_84330               NC1C=CC(=O)NC1=O       3.02726    1.431300    0.997380   3.2855   69.41 -0.2556 -0.0619  0.1937  1112.4165  0.114597 -454.016617 -454.008826 -454.007882 -454.049254  29.202 -1558.882331 -1567.324837 -1575.621761 -1455.977130
84330    gdb_84331       [NH3+][C-]1C=CC(=O)OC1=N       3.12283    1.426930    0.984830   5.4995   75.79 -0.1970 -0.0341  0.1629  1124.0273  0.113737 -454.007539 -453.999477 -453.998532 -454.039857  30.998 -1553.185804 -1561.458255 -1569.754552 -1450.080428
84331    gdb_84332               OC1C=CC(=N)NC1=O       3.08674    1.432040    1.000850   1.0926   71.90 -0.2623 -0.0543  0.2079  1107.9463  0.114360 -453.997730 -453.990151 -453.989207 -454.029988  29.065 -1547.030568 -1555.606106 -1563.903030 -1443.887541
84332    gdb_84333               OC1C=CC(=N)OC1=O       3.13992    1.467400    1.025360   1.5852   67.47 -0.2767 -0.0632  0.2135  1074.9033  0.101115 -473.867803 -473.860253 -473.859309 -473.900187  28.324 -1477.771145 -1485.476328 -1493.180256 -1381.444748
84333    gdb_84334               OC1C=CC(=O)CC1=O       2.49208    1.499340    1.152340   4.2228   69.50 -0.2537 -0.0763  0.1774  1058.2668  0.111752 -457.800355 -457.792177 -457.791233 -457.833560  29.889 -1584.051089 -1592.251377 -1600.548301 -1481.862504
84334    gdb_84335               OC1C=CC(=O)NC1=N       3.10217    1.421080    0.998270   0.8105   70.58 -0.2702 -0.0609  0.2093  1106.1362  0.114250 -453.997278 -453.989713 -453.988769 -454.029496  29.094 -1546.746934 -1555.331257 -1563.628181 -1443.578807
84335    gdb_84336               OC1C=CC(=O)OC1=N       3.16412    1.451350    1.027000   1.4679   66.11 -0.2870 -0.0723  0.2147  1071.6835  0.101125 -473.868031 -473.860509 -473.859565 -473.900336  28.298 -1477.914217 -1485.636970 -1493.340898 -1381.538247
84336    gdb_84337               CC1C=CC(C#C)C1=O       2.68121    1.349840    1.075530   2.6074   79.99 -0.2404 -0.0252  0.2153  1163.6609  0.134080 -384.685077 -384.676305 -384.675361 -384.719166  32.620 -1784.722192 -1794.328100 -1803.811016 -1670.229410
84337    gdb_84338               CC1C=CC(C#N)C1=O       2.68139    1.360180    1.082380   5.3442   74.77 -0.2656 -0.0444  0.2211  1135.9103  0.123846 -400.791663 -400.783275 -400.782331 -400.825483  30.512 -1703.001695 -1711.959386 -1720.849306 -1594.717487
84338    gdb_84339               CN1C=CC(C#C)C1=O       3.05556    1.346560    1.033630   3.3821   77.84 -0.2182 -0.0091  0.2092  1151.1295  0.123132 -400.753369 -400.744644 -400.743700 -400.787044  31.779 -1678.971866 -1687.718086 -1696.608006 -1570.596669
84339    gdb_84340       CN1C=C[C-](C#N)C1=[NH2+]       3.35291    1.307620    0.948490   6.2828   80.43 -0.2036  0.0096  0.2133  1181.5231  0.126042 -396.985983 -396.977314 -396.976370 -397.019328  31.591 -1664.064134 -1672.844868 -1681.734788 -1555.121669
84340    gdb_84341               CN1C=NC(C#C)C1=N       3.02813    1.367750    1.054680   4.1247   77.96 -0.2335 -0.0115  0.2220  1137.9202  0.123985 -396.907947 -396.899235 -396.898291 -396.941754  31.411 -1615.095842 -1623.849592 -1632.739512 -1506.443286
84341    gdb_84342               CN1C=NC(C#C)C1=O       3.07300    1.371940    1.055990   2.9996   73.40 -0.2488 -0.0241  0.2247  1120.0974  0.111916 -416.813001 -416.804454 -416.803510 -416.846698  30.417 -1567.787311 -1575.756048 -1584.052972 -1465.803293
84342    gdb_84343               OC1C=CC(C#C)C1=O       3.11470    1.309500    1.010900   2.2229   72.69 -0.2548 -0.0363  0.2185  1137.7868  0.110545 -420.605947 -420.597548 -420.596604 -420.639264  31.225 -1598.734172 -1606.796408 -1615.093332 -1496.871891
84343    gdb_84344               OC1C=CC(C#N)C1=O       3.10018    1.318330    1.016840   4.4613   67.54 -0.2773 -0.0554  0.2219  1110.5236  0.100190 -436.711305 -436.703241 -436.702297 -436.744486  29.206 -1516.243094 -1523.626365 -1531.330293 -1420.672846
84344    gdb_84345                CC1C(N=CN1C)C#N       2.77826    1.276430    1.011580   6.0150   78.20 -0.2328  0.0049  0.2377  1208.3164  0.148127 -398.154212 -398.145215 -398.144271 -398.188335  32.314 -1769.286726 -1779.638742 -1789.714654 -1647.461501
84345    gdb_84346                CC1C(O)C=CC1C#C       2.11235    1.592960    1.307420   1.4693   81.53 -0.2551  0.0016  0.2568  1087.3995  0.158291 -385.865431 -385.856354 -385.855410 -385.899067  34.761 -1897.553331 -1908.744954 -1919.413862 -1769.405325
84346    gdb_84347                CC1C(O)C=CC1C#N       2.15001    1.593310    1.292310   3.7655   76.31 -0.2736 -0.0170  0.2566  1068.1880  0.148146 -401.973479 -401.964788 -401.963843 -402.006898  32.613 -1816.750252 -1827.294913 -1837.370197 -1694.843451
84347    gdb_84348                CC1C=CC(C#C)C1C       2.08602    1.535880    1.265390   0.6374   88.73 -0.2452  0.0163  0.2615  1147.7977  0.181786 -349.937700 -349.928410 -349.927466 -349.971238  36.083 -2079.236011 -2092.071708 -2103.926608 -1937.911572
84348    gdb_84349                CC1C=CC(C#C)C1O       2.15179    1.582930    1.301480   1.3785   81.55 -0.2521  0.0083  0.2604  1087.2515  0.158403 -385.865953 -385.856964 -385.856020 -385.899239  34.687 -1897.880890 -1909.127734 -1919.796642 -1769.513257
84349    gdb_84350                CC1C=CC(C#N)C1C       2.09638    1.558390    1.275580   3.9897   83.34 -0.2642 -0.0019  0.2623  1119.4002  0.171600 -366.047045 -366.038117 -366.037173 -366.080456  33.944 -1999.246812 -2011.420486 -2022.682390 -1864.220052
84350    gdb_84351                CC1C=CC(C#N)C1O       3.26630    1.272000    1.021590   3.6904   77.74 -0.2647 -0.0016  0.2631  1174.3452  0.147683 -401.973837 -401.965144 -401.964200 -402.007105  32.726 -1816.974900 -1827.518306 -1837.594218 -1694.973345
84351    gdb_84352                CC1C=CC(C#N)N1C       2.58239    1.313610    1.060180   4.5095   81.96 -0.2279 -0.0041  0.2238  1204.9264  0.158852 -382.082460 -382.073406 -382.072462 -382.116312  33.473 -1872.865871 -1884.071300 -1894.740208 -1744.493218
84352    gdb_84353                OC1C=CC(C#C)C1O       2.13724    1.679030    1.387860   2.2540   74.24 -0.2522 -0.0098  0.2424  1015.4427  0.135384 -421.793164 -421.784679 -421.783735 -421.826033  32.880 -1715.871905 -1725.657280 -1735.140196 -1600.357538
84353    gdb_84354                OC1C=CC(C#N)C1O       2.16940    1.683120    1.376630   4.2919   69.10 -0.2747 -0.0292  0.2455   996.0786  0.125081 -437.900961 -437.892826 -437.891882 -437.933751  30.776 -1634.911321 -1644.027144 -1652.917064 -1525.724755
84354    gdb_84355              CC1(C)C=CC(O)C1=O       2.54374    1.466870    1.192140   2.5215   76.52 -0.2465 -0.0277  0.2188  1118.9142  0.157328 -423.056278 -423.046977 -423.046033 -423.090056  34.944 -1880.635688 -1891.686121 -1902.355029 -1752.320765
84355    gdb_84356              CC1(O)C=CC(O)C1=O       2.60989    1.484490    1.194360   1.5942   69.66 -0.2423 -0.0353  0.2070  1075.8296  0.133606 -458.979630 -458.970561 -458.969616 -459.013414  33.781 -1696.205145 -1705.623428 -1715.105716 -1581.008926
84356    gdb_84357              CC1C=CC(C)(C)C1=O       2.43806    1.470160    1.200930   2.3316   84.02 -0.2348 -0.0156  0.2192  1164.8715  0.180794 -387.135230 -387.125574 -387.124630 -387.169515  36.330 -2066.512011 -2079.117412 -2090.972312 -1925.400297
84357    gdb_84358              CC1C=CC(C)(O)C1=O       2.50543    1.484660    1.203710   3.1888   77.32 -0.2357 -0.0234  0.2123  1123.9283  0.156569 -423.056118 -423.046390 -423.045446 -423.091173  35.449 -1880.535286 -1891.317774 -1901.986682 -1753.021693
84358    gdb_84359              CC1(C=CN(C1=O)C)C       2.58265    1.498780    1.201800   2.9627   81.89 -0.2086  0.0021  0.2106  1136.2560  0.169887 -403.204891 -403.195318 -403.194374 -403.238839  35.465 -1961.620744 -1973.389048 -1984.650952 -1826.674934
84359    gdb_84360              CN1C=CC(C)(O)C1=O       2.66880    1.497740    1.192480   4.0396   74.97 -0.2172 -0.0186  0.1986  1098.7731  0.146030 -439.126061 -439.116663 -439.115719 -439.159968  34.422 -1775.820977 -1785.921362 -1795.997274 -1653.964377
84360    gdb_84361              CN1C=NC(C)(C)C1=N       2.59770    1.513360    1.214350   3.4413   82.19 -0.2235  0.0005  0.2240  1127.5781  0.170586 -399.365417 -399.355821 -399.354877 -399.399586  35.217 -1901.477144 -1913.230388 -1924.492292 -1766.309823
84361    gdb_84362            CC1(C(=O)N(C=N1)C)C       2.61890    1.519820    1.224130   2.3586   77.52 -0.2427 -0.0118  0.2309  1107.6499  0.158601 -419.270119 -419.260674 -419.259730 -419.304136  34.222 -1853.947730 -1864.907175 -1875.576083 -1725.422592
84362    gdb_84363               CC1(C)C=CC(O)C1O       2.53019    1.424860    1.179260   1.1494   79.66 -0.2525  0.0064  0.2589  1152.4002  0.181631 -424.237212 -424.227697 -424.226753 -424.271304  36.710 -1993.830781 -2006.524033 -2018.378933 -1852.341935
84363    gdb_84364               CC1(O)C=CC(O)C1O       2.59843    1.440990    1.193110   1.8536   72.63 -0.2549 -0.0021  0.2528  1103.8456  0.157684 -460.164241 -460.154831 -460.153887 -460.198184  35.791 -1811.707589 -1822.688997 -1833.357905 -1683.240182
84364    gdb_84365               CC1C(O)C=CC1(C)C       2.21213    1.526890    1.219200   1.6623   86.25 -0.2498  0.0110  0.2608  1172.6266  0.204704 -388.309222 -388.299353 -388.298408 -388.342950  38.603 -2175.350937 -2189.599784 -2202.640049 -2020.518739
84365    gdb_84366               CC1C(O)C=CC1(C)O       2.24046    1.548740    1.229790   2.3769   79.17 -0.2510  0.0043  0.2552  1125.1977  0.180946 -424.236249 -424.226582 -424.225638 -424.269866  37.530 -1993.226490 -2005.824361 -2017.679261 -1851.439577
84366    gdb_84367               CC1C=CC(C)(C)C1C       2.44063    1.361000    1.144440   0.1607   93.57 -0.2330  0.0267  0.2596  1262.2994  0.228447 -352.379199 -352.369327 -352.368383 -352.412785  39.612 -2355.595367 -2371.620065 -2385.846949 -2187.559125
84367    gdb_84368               CC1C=CC(C)(C)C1O       2.26091    1.526600    1.222300   1.2538   86.80 -0.2380  0.0251  0.2632  1174.6382  0.204455 -388.308208 -388.298186 -388.297242 -388.342183  38.757 -2174.714643 -2188.867481 -2201.908373 -2020.037440
84368    gdb_84369               CC1C=CC(C)(O)C1C       2.23029    1.574320    1.237860   1.1976   86.67 -0.2430  0.0162  0.2593  1164.6678  0.204274 -388.312086 -388.302122 -388.301177 -388.345849  38.860 -2177.148123 -2191.337357 -2204.377621 -2022.337888
84369    gdb_84370               CC1C=CC(C)(O)C1O       2.59269    1.409270    1.184700   2.6243   79.51 -0.2413  0.0204  0.2617  1157.4947  0.180737 -424.240951 -424.231222 -424.230278 -424.274793  37.451 -1996.177038 -2008.736003 -2020.590903 -1854.531313
84370    gdb_84371               CC1(C)C(O)C=CC1O       2.17944    1.585940    1.206640   1.4517   78.72 -0.2562  0.0004  0.2567  1126.9284  0.181316 -424.235001 -424.225530 -424.224586 -424.268436  37.216 -1992.443359 -2005.164221 -2017.019121 -1850.542239
84371    gdb_84372               CC1(O)C(O)C=CC1O       2.20840    1.604700    1.221250   2.4979   71.86 -0.2485 -0.0045  0.2440  1084.2310  0.157571 -460.162285 -460.153047 -460.152103 -460.195657  36.092 -1810.480182 -1821.569521 -1832.238429 -1681.654467
84372    gdb_84373               CC1C=CC(C)C1(C)C       1.73433    1.667640    1.425330   0.0725   93.06 -0.2360  0.0286  0.2646  1184.2949  0.228349 -352.380125 -352.370215 -352.369271 -352.413715  39.619 -2356.176441 -2372.177293 -2386.404177 -2188.142708
84373    gdb_84374               CC1C=CC(C)C1(C)O       1.77661    1.687830    1.425450   1.3261   86.13 -0.2375  0.0287  0.2661  1142.1713  0.204499 -388.309281 -388.299536 -388.298591 -388.342813  38.590 -2175.387960 -2189.714618 -2202.754883 -2020.432770
84374    gdb_84375               CC1C=CC(O)C1(C)C       2.17307    1.562050    1.187000   1.5320   85.88 -0.2415  0.0124  0.2539  1179.3442  0.204703 -388.308008 -388.298285 -388.297341 -388.341604  38.494 -2174.589141 -2188.929605 -2201.970497 -2019.674112
84375    gdb_84376               CC1C=CC(O)C1(C)O       2.22588    1.579860    1.197060   1.6153   78.94 -0.2396  0.0080  0.2476  1135.2089  0.181161 -424.236940 -424.227501 -424.226557 -424.270313  37.283 -1993.660099 -2006.401042 -2018.255942 -1851.720073
84376    gdb_84377               CC1C=CC(C)C11CC1       1.86369    1.800460    1.307420   0.0628   90.39 -0.2351  0.0278  0.2630  1149.4580  0.205993 -351.160724 -351.151632 -351.150688 -351.194131  35.997 -2218.842959 -2233.580007 -2246.620899 -2064.065354
84377    gdb_84378               CC1C=CC(C)C11CO1       1.86700    1.843900    1.303200   1.7560   83.07 -0.2450  0.0209  0.2659  1115.0308  0.182008 -387.087430 -387.078546 -387.077601 -387.120772  34.391 -2036.517081 -2049.606919 -2061.461191 -1894.813626
84378    gdb_84379               CC1C=CC(O)C11CC1       1.98459    1.826290    1.214030   1.7095   83.41 -0.2490  0.0135  0.2624  1122.9916  0.182809 -387.088174 -387.079409 -387.078464 -387.122187  34.526 -2036.983948 -2050.148459 -2062.002732 -1895.701551
84379    gdb_84380               CC1C=CC(O)C11CN1       1.97423    1.844380    1.231580   3.1265   79.86 -0.2359  0.0081  0.2440  1099.9055  0.171556 -403.128601 -403.119930 -403.118986 -403.162490  33.687 -1913.748083 -1926.082400 -1937.344304 -1778.765249
84380    gdb_84381               CC1C=CC(O)C11CO1       2.05829    1.823070    1.197070   2.7707   76.13 -0.2442  0.0039  0.2481  1091.8274  0.158714 -423.012125 -423.003557 -423.002613 -423.045710  33.012 -1852.929283 -1864.439681 -1875.108589 -1724.493251
84381    gdb_84382               OC1C=CC(O)C11CC1       2.09330    1.827740    1.191650   1.0830   76.32 -0.2625 -0.0001  0.2624  1079.0039  0.159619 -423.015199 -423.006794 -423.005850 -423.048196  33.166 -1854.858246 -1866.470927 -1877.139835 -1726.053238
84382    gdb_84383               OC1C=CC(O)C11CN1       2.14087    1.825660    1.184520   2.4773   72.78 -0.2384 -0.0059  0.2325  1060.6314  0.148357 -439.054999 -439.046734 -439.045790 -439.087843  32.290 -1731.228933 -1742.040285 -1752.116197 -1608.705290
84383    gdb_84384               OC1C=CC(O)C11CO1       2.13085    1.834750    1.190470   2.9887   69.12 -0.2449 -0.0100  0.2349  1045.7460  0.135413 -458.936463 -458.928249 -458.927305 -458.969303  31.671 -1669.117464 -1679.072267 -1688.555183 -1553.328876
84384    gdb_84385                CC1C=CC(C)C1C#C       2.17758    1.599130    1.140490   0.5417   89.15 -0.2425  0.0215  0.2641  1167.3392  0.181582 -349.939514 -349.930106 -349.929162 -349.973215  36.214 -2080.374313 -2093.135963 -2104.990863 -1939.152157
84385    gdb_84386                CC1C=CC(C)C1C#N       2.17247    1.632590    1.149040   3.9084   83.79 -0.2575  0.0072  0.2648  1138.5225  0.171394 -366.049005 -366.039951 -366.039007 -366.082585  34.092 -2000.476729 -2012.571338 -2023.833242 -1865.556019
84386    gdb_84387                CC1C=CC(O)C1C#C       2.12365    1.726710    1.117410   1.6806   81.70 -0.2491  0.0109  0.2600  1131.8590  0.158106 -385.866125 -385.857117 -385.856173 -385.899529  34.762 -1897.988822 -1909.223743 -1919.892651 -1769.695234
84387    gdb_84388                CC1C=CC(O)C1C#N       2.16224    1.738310    1.128440   3.8647   76.56 -0.2651 -0.0054  0.2597  1104.3507  0.147837 -401.974550 -401.965875 -401.964931 -402.007880  32.696 -1817.422314 -1827.977015 -1838.052927 -1695.459665
84388    gdb_84389                CC1N=CN(C)C1C#N       2.10206    1.835130    1.112020   3.3042   77.45 -0.2310  0.0021  0.2331  1113.4487  0.148121 -398.152981 -398.143952 -398.143008 -398.186969  32.419 -1768.514262 -1778.846198 -1788.922110 -1646.604324
84389    gdb_84390                NC1C=CC(O)C1C#N       2.19960    1.751780    1.147260   4.2531   73.12 -0.2524 -0.0081  0.2443  1070.5112  0.137146 -418.018262 -418.009763 -418.008819 -418.051310  32.204 -1696.247816 -1706.023779 -1715.506695 -1580.485583
84390    gdb_84391                OC1C=CC(O)C1C#C       2.16323    1.760040    1.141430   0.9417   74.32 -0.2627  0.0015  0.2641  1073.2071  0.134887 -421.793007 -421.784384 -421.783440 -421.826036  33.283 -1715.773386 -1725.472165 -1734.955081 -1600.359421
84391    gdb_84392                OC1C=CC(O)C1C#N       2.20574    1.766980    1.151930   3.1681   69.27 -0.2797 -0.0164  0.2634  1047.4478  0.124569 -437.900001 -437.891709 -437.890765 -437.932938  31.239 -1634.308912 -1643.326217 -1652.216137 -1525.214590
84392    gdb_84393                CC1C=CC(C)C1C=O       1.91881    1.757820    1.030400   2.8166   83.92 -0.2316 -0.0186  0.2130  1214.6372  0.181488 -387.114563 -387.105196 -387.104252 -387.148837  35.058 -2053.543283 -2066.330034 -2078.184934 -1912.424666
84393    gdb_84394                CC1C=CC(C)N1C=O       2.14837    1.590370    1.118690   3.8629   81.80 -0.2363  0.0060  0.2423  1167.4518  0.170856 -403.194173 -403.185122 -403.184178 -403.227868  33.858 -1954.895103 -1966.990966 -1978.252870 -1819.790533
84394    gdb_84395                CC1C=CC(O)C1C=O       2.23501    1.598960    1.155640   2.8321   76.16 -0.2460 -0.0180  0.2280  1111.6909  0.158301 -423.041916 -423.032930 -423.031986 -423.075669  33.537 -1871.623404 -1882.871502 -1893.540410 -1743.292793
84395    gdb_84396                OC1C=CC(O)C1C=O       2.40838    1.450260    1.198450   4.4271   69.52 -0.2400 -0.0287  0.2113  1078.5960  0.135170 -458.965689 -458.956996 -458.956052 -458.999738  32.032 -1687.457042 -1697.111268 -1706.594184 -1572.427112
84396    gdb_84397               CC1C=CC(C)C2CC12       2.99497    1.336260    1.062060   0.3308   91.17 -0.2350  0.0259  0.2609  1243.0207  0.207096 -351.168001 -351.159218 -351.158274 -351.200993  35.173 -2223.409342 -2238.340291 -2251.381183 -2068.371320
84397    gdb_84398               CC1C=CC(C)C2OC12       2.94098    1.417320    1.126780   1.6315   84.18 -0.2424  0.0232  0.2656  1171.9757  0.183145 -387.096403 -387.087837 -387.086893 -387.129392  33.472 -2042.147719 -2055.437105 -2067.292005 -1900.222754
84398    gdb_84399               CC1C=CC(O)C2CC12       3.05602    1.341260    1.067590   1.7904   83.39 -0.2464  0.0149  0.2613  1188.9006  0.183807 -387.093665 -387.085179 -387.084235 -387.126361  33.885 -2040.429600 -2053.769186 -2065.624086 -1898.320774
84399    gdb_84400               CC1C=CC(O)C2CN12       3.17367    1.385490    1.101650   1.9630   80.58 -0.2239  0.0123  0.2362  1146.1895  0.171482 -403.124766 -403.116278 -403.115334 -403.157596  33.252 -1911.341586 -1923.790737 -1935.052641 -1775.694220
84400    gdb_84401               CC1C=CC(O)C2NC12       2.95834    1.417660    1.124650   2.4605   80.02 -0.2436  0.0197  0.2632  1139.2064  0.172969 -403.138166 -403.129964 -403.129019 -403.170738  32.616 -1919.750206 -1932.378825 -1943.640102 -1783.940944
84401    gdb_84402               CC1C=CC(O)C2OC12       3.01648    1.427540    1.135610   2.2887   76.40 -0.2529  0.0108  0.2637  1117.9002  0.159953 -423.021209 -423.013009 -423.012065 -423.053883  32.017 -1858.629575 -1870.370896 -1881.039804 -1729.621882
84402    gdb_84403               OC1C=CC(O)C2CC12       3.11727    1.360280    1.077640   2.6084   76.52 -0.2547  0.0124  0.2671  1134.0235  0.159829 -423.012656 -423.004248 -423.003304 -423.045457  32.877 -1853.262490 -1864.873289 -1875.542197 -1724.334491
84403    gdb_84404               OC1C=CC(O)C2NC12       2.99791    1.438040    1.141300   1.7011   72.23 -0.2506  0.0079  0.2585  1080.9926  0.149797 -439.063617 -439.055774 -439.054830 -439.095898  31.146 -1736.636805 -1747.712966 -1757.788878 -1613.759875
84404    gdb_84405               OC1C=CC(O)C2OC12       3.09453    1.433930    1.141090   0.9497   68.72 -0.2609 -0.0016  0.2593  1065.7957  0.136611 -458.944970 -458.937098 -458.936154 -458.977382  30.646 -1674.455683 -1684.625094 -1694.108010 -1558.398521
84405    gdb_84406               CC1C=CC(C=O)C1=O       2.53380    1.363810    1.103250   2.6291   74.68 -0.2472 -0.0406  0.2066  1146.0551  0.134234 -421.866789 -421.858116 -421.857171 -421.900958  31.288 -1762.072255 -1771.739659 -1781.221947 -1647.373650
84406    gdb_84407               CC1C=CN(C=N)C1=O       3.21757    1.303730    0.985190   1.5127   79.25 -0.2262 -0.0211  0.2051  1191.3680  0.136804 -418.062721 -418.054382 -418.053438 -418.095801  30.903 -1724.146238 -1734.022603 -1743.505519 -1608.404086
84407    gdb_84408               CC1C=CN(C=O)C1=N       3.18685    1.287760    0.974750   1.9812   78.54 -0.2315 -0.0294  0.2021  1192.8697  0.136423 -418.054783 -418.046426 -418.045482 -418.088072  30.937 -1719.165072 -1729.030141 -1738.513057 -1603.554069
84408    gdb_84409               CC1C=CN(C=O)C1=O       3.22963    1.295730    0.981370   3.4683   73.58 -0.2437 -0.0374  0.2062  1171.8398  0.124254 -437.959034 -437.950811 -437.949867 -437.992111  30.000 -1671.352651 -1680.413254 -1689.303174 -1562.346180
84409    gdb_84410               CC1N=CN(C=N)C1=N       3.18751    1.315650    0.991620   2.3072   79.51 -0.2423 -0.0286  0.2136  1184.7005  0.137392 -414.217941 -414.209559 -414.208615 -414.251217  30.776 -1660.673076 -1670.521829 -1680.004745 -1544.693725
84410    gdb_84411               CC1N=CN(C=N)C1=O       3.23027    1.322860    0.998830   0.7435   74.34 -0.2588 -0.0329  0.2259  1163.4567  0.125369 -434.122471 -434.114253 -434.113309 -434.155554  29.746 -1613.035730 -1622.098842 -1630.988762 -1503.672834
84411    gdb_84412               CC1N=CN(C=O)C1=N       3.19545    1.309490    0.988720   1.0936   73.91 -0.2627 -0.0455  0.2172  1164.4389  0.124921 -434.114385 -434.106158 -434.105214 -434.147573  29.831 -1607.961692 -1617.019157 -1625.909077 -1498.664684
84412    gdb_84413               CC1N=CN(C=O)C1=O       3.23839    1.314720    0.994880   1.5227   68.89 -0.2698 -0.0511  0.2187  1144.3293  0.112753 -454.017339 -454.009231 -454.008287 -454.050406  28.892 -1559.335392 -1567.578978 -1575.875902 -1456.700020
84413    gdb_84414               CN1C=CC(C=O)C1=O       3.05447    1.311470    1.013970   3.4528   72.35 -0.2221 -0.0301  0.1920  1156.4685  0.123195 -437.935614 -437.926971 -437.926027 -437.969583  30.480 -1656.656390 -1665.453439 -1674.343359 -1548.209658
84414    gdb_84415               CN1C=NC(C=O)C1=N       2.67853    1.497760    1.150120   4.4193   72.81 -0.2316 -0.0309  0.2007  1081.0126  0.124080 -434.088869 -434.080219 -434.079275 -434.123030  30.148 -1591.950172 -1600.742201 -1609.632121 -1483.263731
84415    gdb_84416               CN1C=NC(C=O)C1=O       2.77257    1.483920    1.115140   4.0033   68.15 -0.2499 -0.0400  0.2099  1077.3447  0.111832 -453.993224 -453.984655 -453.983711 -454.027791  29.222 -1544.203013 -1552.157317 -1560.454241 -1442.508904
84416    gdb_84417               NC1C=CN(C=O)C1=O       3.29717    1.287350    0.973690   4.0308   70.34 -0.2429 -0.0409  0.2021  1152.0225  0.113306 -453.996237 -453.988084 -453.987140 -454.029271  29.674 -1546.093697 -1554.309045 -1562.605969 -1443.437617
84417    gdb_84418               OC1C=CN(C=N)C1=O       3.31697    1.292210    0.974460   1.9076   71.87 -0.2360 -0.0379  0.1981  1151.1832  0.113195 -453.978711 -453.970606 -453.969662 -454.011670  29.723 -1535.095974 -1543.341443 -1551.638367 -1432.392831
84418    gdb_84419               OC1C=CN(C=O)C1=N       3.29216    1.278260    0.965030   0.9873   71.42 -0.2435 -0.0383  0.2052  1151.0860  0.112778 -453.972259 -453.964106 -453.963162 -454.005592  29.746 -1531.047286 -1539.262634 -1547.559558 -1428.578832
84419    gdb_84420               OC1C=CN(C=O)C1=O       3.33301    1.283690    0.969960   2.5292   66.36 -0.2537 -0.0511  0.2026  1131.9327  0.100648 -473.874651 -473.866673 -473.865729 -473.907587  28.807 -1482.068326 -1489.504936 -1497.208864 -1386.088315
84420    gdb_84421                CC1C(O)C=CC1C=O       2.26305    1.459740    1.169590   3.7482   77.31 -0.2377 -0.0303  0.2073  1131.5457  0.158154 -423.042087 -423.032938 -423.031994 -423.076107  33.782 -1871.730708 -1882.876523 -1893.545431 -1743.567642
84421    gdb_84422                CC1C(O)C=CN1C=O       2.92265    1.291410    0.983360   2.1952   76.97 -0.2254 -0.0153  0.2101  1193.2530  0.147856 -439.119715 -439.110992 -439.110048 -439.153314  32.494 -1771.838805 -1782.362758 -1792.438670 -1649.788932
84422    gdb_84423                CC1C=CC(C=O)C1C       2.29561    1.378000    1.100600   2.9553   84.12 -0.2375 -0.0280  0.2095  1207.4891  0.181776 -387.115404 -387.106087 -387.105143 -387.149693  34.916 -2054.071018 -2066.889144 -2078.744044 -1912.961814
84423    gdb_84424                CC1C=CC(C=O)C1O       3.04282    1.324480    1.021950   2.7669   77.24 -0.2454 -0.0361  0.2093  1183.7980  0.158360 -423.045588 -423.036870 -423.035925 -423.078950  33.029 -1873.927617 -1885.343888 -1896.012168 -1745.351650
84424    gdb_84425                CC1C=CN(C=O)C1C       3.32496    1.174270    0.945400   4.0452   84.17 -0.2102 -0.0022  0.2080  1274.2614  0.171159 -403.191776 -403.182804 -403.181860 -403.225444  33.830 -1953.390964 -1965.536401 -1976.798305 -1818.269451
84425    gdb_84426                CC1N=CN(C=O)C1C       3.29850    1.208960    0.957470   3.8016   79.19 -0.2428 -0.0214  0.2214  1242.7392  0.159686 -419.254160 -419.245268 -419.244324 -419.287985  32.743 -1843.933314 -1855.239771 -1865.908679 -1715.287694
84426    gdb_84427                OC1C=CC(C=O)C1O       2.04243    1.851890    1.551580   3.1253   68.95 -0.2594 -0.0493  0.2100   958.0520  0.136297 -458.976333 -458.968276 -458.967332 -459.008790  30.814 -1694.136248 -1704.189570 -1713.672486 -1578.107324
84427    gdb_84428             CC12CC1(C)C(O)C=C2       2.31908    1.665990    1.264440   1.6213   83.58 -0.2340  0.0081  0.2420  1100.9284  0.181894 -387.095319 -387.086249 -387.085305 -387.128273  35.743 -2041.467500 -2054.440621 -2066.295521 -1899.520571
84428    gdb_84429             CC12CC1(O)C(O)C=C2       2.36050    1.715690    1.314910   2.0498   76.53 -0.2216 -0.0032  0.2183  1042.1388  0.158748 -423.021700 -423.013163 -423.012219 -423.054156  33.979 -1858.937682 -1870.467532 -1881.136440 -1729.793192
84429    gdb_84430               CC12CC1(O)C=CC2O       2.37424    1.689640    1.276050   2.1993   76.27 -0.2367  0.0043  0.2410  1050.9245  0.158222 -423.018094 -423.009298 -423.008354 -423.050823  34.565 -1856.674884 -1868.042210 -1878.711118 -1727.701704
84430    gdb_84431             CC12NC1(C)C(O)C=C2       2.36960    1.681060    1.254890   1.8702   79.66 -0.2263 -0.0057  0.2206  1082.9758  0.170464 -403.139883 -403.130897 -403.129953 -403.172854  35.013 -1920.827639 -1932.964291 -1944.226195 -1785.268753
84431    gdb_84432             CC12OC1(C)C(O)C=C2       2.42462    1.689260    1.242170   2.3465   75.86 -0.2400 -0.0088  0.2311  1070.8747  0.157274 -423.023654 -423.014650 -423.013706 -423.056757  34.576 -1860.163834 -1871.400638 -1882.069546 -1731.425343
84432    gdb_84433               CC1C=CC2(C)CC12C       2.42628    1.602550    1.200370   0.2392   90.83 -0.2207  0.0235  0.2442  1165.8760  0.205039 -351.168824 -351.159403 -351.158459 -351.202024  37.158 -2223.925781 -2238.456380 -2251.497272 -2069.018282
84433    gdb_84434               CC1C=CC2(C)CC12O       2.49729    1.621170    1.219840   1.1979   83.81 -0.2232  0.0205  0.2437  1117.6529  0.181317 -387.092962 -387.083763 -387.082819 -387.125998  36.064 -2039.988461 -2052.880633 -2064.735533 -1898.092988
84434    gdb_84435               CC1C=CC2(C)NC12C       2.45397    1.643660    1.213230   1.6360   87.34 -0.2213  0.0190  0.2403  1139.3600  0.193671 -367.211831 -367.202579 -367.201634 -367.244892  36.336 -2102.308890 -2116.056357 -2128.503625 -1953.691541
84435    gdb_84436               CC1C=CC2(C)OC12C       2.48231    1.673060    1.217430   1.7265   83.27 -0.2388  0.0071  0.2459  1119.8667  0.180637 -387.100240 -387.090952 -387.090008 -387.133464  35.876 -2044.555471 -2057.391795 -2069.246696 -1902.777970
84436    gdb_84437               CC1C=CC2(O)CC12C       2.45985    1.625970    1.220690   1.1903   83.31 -0.2243  0.0189  0.2433  1112.3295  0.181364 -387.091697 -387.082533 -387.081589 -387.124676  36.023 -2039.194662 -2052.108797 -2063.963697 -1897.263421
84437    gdb_84438               CC1C=CC2(O)CC12O       2.55571    1.639980    1.248560   1.8950   75.98 -0.2291  0.0123  0.2415  1061.2486  0.157781 -423.014730 -423.005932 -423.004988 -423.047329  34.732 -1854.563944 -1865.930014 -1876.598922 -1725.509188
84438    gdb_84439               OC1C=CC2(O)CC12O       2.57007    1.660650    1.256770   1.3677   68.35 -0.2283 -0.0016  0.2266  1012.1619  0.134198 -458.937561 -458.928933 -458.927989 -458.970085  33.618 -1669.806469 -1679.501483 -1688.984399 -1553.819588
84439    gdb_84440             CC12CC(C1)C(O)C=C2       3.27213    1.374190    1.213740   1.7223   83.10 -0.2403  0.0082  0.2485  1114.1188  0.183767 -387.090385 -387.082232 -387.081287 -387.122324  33.493 -2038.371370 -2051.919917 -2063.774190 -1895.787520
84440    gdb_84441             CC12CC(O1)C(O)C=C2       3.24213    1.468820    1.312810   2.3639   75.57 -0.2408 -0.0018  0.2391  1039.7257  0.159911 -423.016822 -423.009012 -423.008068 -423.048571  31.778 -1855.876693 -1867.862742 -1878.531650 -1726.288554
84441    gdb_84442               CC1C=CC2(C)CC1C2       3.23068    1.361170    1.200680   0.1602   90.66 -0.2299  0.0225  0.2524  1169.5790  0.207099 -351.165016 -351.156597 -351.155653 -351.197151  34.749 -2221.536227 -2236.695590 -2249.736482 -2065.960431
84442    gdb_84443               CC1C=CC2(C)CC1O2       3.23642    1.433150    1.276040   1.5201   83.20 -0.2316  0.0093  0.2408  1102.7762  0.182928 -387.090538 -387.082309 -387.081364 -387.122603  33.395 -2038.467379 -2051.968235 -2063.822508 -1895.962595
84443    gdb_84444               CC1C=CC2(O)CC1C2       3.28309    1.374390    1.210140   1.3627   82.98 -0.2331  0.0161  0.2492  1115.5264  0.183455 -387.091616 -387.083461 -387.082517 -387.123527  33.637 -2039.143834 -2052.691126 -2064.546026 -1896.542414
84444    gdb_84445               CC1C=CC2(O)CN1C2       3.38070    1.414440    1.238590   1.9639   79.62 -0.2102  0.0093  0.2195  1079.0597  0.171597 -403.118927 -403.110891 -403.109947 -403.150729  32.917 -1907.677561 -1920.410346 -1931.672250 -1771.385116
84445    gdb_84446               OC1C=CC2(O)CC1C2       3.32709    1.387390    1.223130   1.6114   75.53 -0.2440  0.0020  0.2460  1060.5114  0.160071 -423.016725 -423.008830 -423.007886 -423.048448  32.390 -1855.815824 -1867.748536 -1878.417444 -1726.211371
84446    gdb_84447               CC12CCC1C(O)C=C2       2.66420    1.509290    1.235170   1.6587   82.99 -0.2410  0.0114  0.2525  1108.6984  0.183277 -387.092465 -387.083971 -387.083027 -387.125094  33.840 -2039.676589 -2053.011155 -2064.866055 -1897.525720
84447    gdb_84448               CC12COC1C(O)C=C2       2.77549    1.602250    1.278140   2.9420   75.75 -0.2463  0.0081  0.2544  1044.7125  0.160069 -423.018103 -423.010120 -423.009176 -423.050282  31.540 -1856.680532 -1868.558022 -1879.226930 -1727.362222
84448    gdb_84449               CC12OCC1C(O)C=C2       2.83034    1.530980    1.250350   0.9495   75.75 -0.2459 -0.0013  0.2445  1060.6001  0.159378 -423.017923 -423.009662 -423.008718 -423.050598  32.172 -1856.567580 -1868.270623 -1878.939531 -1727.560515
84449    gdb_84450               CC1C=CC2(C)CCC12       2.62957    1.486710    1.223170   0.1681   90.58 -0.2331  0.0253  0.2585  1164.2956  0.206615 -351.167522 -351.158746 -351.157802 -351.200297  35.141 -2223.108765 -2238.044106 -2251.084999 -2067.934574
84450    gdb_84451               CC1C=CC2(C)COC12       2.73071    1.556960    1.252900   1.6130   83.60 -0.2403  0.0185  0.2588  1106.6289  0.182919 -387.092129 -387.083596 -387.082651 -387.124828  33.336 -2039.465746 -2052.775839 -2064.630112 -1897.358803
84451    gdb_84452               CC1C=CC2(C)OCC12       2.79644    1.494930    1.234810   1.8790   83.11 -0.2363  0.0137  0.2500  1118.8223  0.182736 -387.093223 -387.084674 -387.083730 -387.125946  33.530 -2040.152241 -2053.452294 -2065.307194 -1898.060358
84452    gdb_84453               CC1C=CC2(O)CCC12       2.66532    1.512530    1.237110   1.1736   83.33 -0.2440  0.0144  0.2585  1113.3445  0.182712 -387.093809 -387.085113 -387.084169 -387.126675  34.186 -2040.519961 -2053.727770 -2065.582670 -1898.517812
84453    gdb_84454               CC1C=CC2(O)COC12       2.79962    1.575690    1.251920   2.3066   76.42 -0.2465  0.0028  0.2492  1058.9206  0.159435 -423.018109 -423.009924 -423.008979 -423.050466  32.081 -1856.684297 -1868.435030 -1879.103311 -1727.477684
84454    gdb_84455               OC1C=CC2(O)CCC12       2.70016    1.533420    1.249840   2.4655   75.74 -0.2471  0.0018  0.2490  1058.4128  0.159371 -423.017866 -423.009515 -423.008570 -423.050388  32.871 -1856.531812 -1868.178379 -1878.846660 -1727.428738
84455    gdb_84456               OC1C=CC2(O)COC12       2.84141    1.623450    1.278360   2.4798   68.59 -0.2499 -0.0070  0.2428   996.8672  0.136568 -458.943288 -458.935652 -458.934708 -458.975136  30.275 -1673.400213 -1683.717716 -1693.200632 -1556.989136
84456    gdb_84457              CC1C=CC2(CC12)C#C       3.96127    1.160820    1.032140   1.0121   88.48 -0.2246  0.0119  0.2366  1212.2747  0.158827 -348.723157 -348.714754 -348.713810 -348.755666  33.408 -1944.950968 -1956.566159 -1967.235067 -1816.351783
84457    gdb_84458              CC1C=CC2(CC12)C#N       3.94973    1.168870    1.036920   4.5984   82.48 -0.2507 -0.0058  0.2449  1182.6365  0.148763 -364.831377 -364.823373 -364.822429 -364.863699  31.141 -1864.255820 -1875.232208 -1885.308120 -1741.916666
84458    gdb_84459              CC1C=CC2(CN12)C#C       3.98420    1.212290    1.070860   1.6470   84.73 -0.2253  0.0031  0.2283  1165.3907  0.146816 -364.758151 -364.749898 -364.748954 -364.790523  32.564 -1818.305846 -1829.125984 -1839.201896 -1695.998067
84459    gdb_84460              CC1C=CC2(CN12)C#N       3.96813    1.221280    1.076410   5.0887   78.82 -0.2479 -0.0156  0.2323  1136.3902  0.136629 -380.864548 -380.856672 -380.855728 -380.896735  30.401 -1736.466750 -1746.634278 -1756.117194 -1620.420256
84460    gdb_84461              CC1C=CC2(NC12)C#C       4.10649    1.183730    1.039200   1.2253   85.25 -0.2284  0.0019  0.2303  1184.2729  0.147440 -364.762861 -364.754609 -364.753665 -364.795266  32.526 -1821.261414 -1832.082179 -1842.158091 -1698.974342
84461    gdb_84462              CC1C=CC2(NC12)C#N       4.08647    1.192030    1.044900   3.6721   79.35 -0.2563 -0.0175  0.2388  1154.8932  0.137228 -380.868839 -380.860968 -380.860024 -380.901064  30.344 -1739.159391 -1749.330057 -1758.812973 -1623.136742
84462    gdb_84463              CC1C=CC2(OC12)C#C       4.23984    1.190850    1.042380   1.8786   81.08 -0.2473 -0.0129  0.2345  1166.1950  0.134518 -384.644650 -384.636476 -384.635532 -384.677051  31.816 -1759.353886 -1769.335044 -1778.817960 -1643.801869
84463    gdb_84464              CC1C=CC2(OC12)C#N       4.22277    1.198220    1.047280   4.6825   75.21 -0.2711 -0.0333  0.2378  1137.6371  0.124255 -400.749089 -400.741281 -400.740336 -400.781313  29.698 -1676.286127 -1685.607773 -1694.497066 -1567.000415
84464    gdb_84465              CN1C=NC2(CC12)C#C       3.81876    1.187600    1.106310   3.7292   81.80 -0.2143  0.0240  0.2383  1152.3575  0.135280 -380.825596 -380.817110 -380.816166 -380.859095  31.837 -1712.024020 -1721.808767 -1731.291683 -1596.800817
84465    gdb_84466              CN1C=NC2(CC12)C#N       3.84622    1.194630    1.107590   6.7033   75.95 -0.2324  0.0056  0.2380  1124.7666  0.125141 -396.932901 -396.924804 -396.923860 -396.966140  29.635 -1630.754701 -1639.894370 -1648.784290 -1521.745721
84466    gdb_84467              OC1C=CC2(CC12)C#C       4.05889    1.180670    1.044170   1.3899   80.84 -0.2284  0.0012  0.2296  1151.6337  0.135173 -384.644287 -384.636062 -384.635118 -384.676737  32.233 -1759.126100 -1769.075255 -1778.558171 -1643.604831
84467    gdb_84468              OC1C=CC2(CC12)C#N       4.04532    1.190320    1.049830   4.5683   75.00 -0.2560 -0.0163  0.2397  1121.6163  0.125073 -400.752027 -400.744199 -400.743254 -400.784286  29.986 -1678.129748 -1687.438844 -1696.328137 -1568.865999
84468    gdb_84469              OC1C=CC2(NC12)C#C       4.20282    1.205150    1.054150   1.9475   77.05 -0.2356 -0.0112  0.2244  1120.8598  0.124345 -400.687535 -400.679720 -400.678776 -400.719611  30.867 -1637.660438 -1646.977692 -1655.867612 -1528.281854
84469    gdb_84470              OC1C=CC2(NC12)C#N       4.18312    1.211840    1.058890   1.8249   71.37 -0.2608 -0.0311  0.2297  1092.9405  0.114046 -416.792310 -416.784856 -416.783911 -416.824218  28.753 -1554.803522 -1563.458126 -1571.754423 -1451.696891
84470    gdb_84471              OC1C=CC2(OC12)C#C       4.33037    1.208780    1.056260   1.9059   73.03 -0.2519 -0.0269  0.2250  1105.3724  0.111338 -420.566906 -420.559131 -420.558187 -420.599018  30.259 -1574.235593 -1582.689395 -1590.986319 -1471.617164
84471    gdb_84472              OC1C=CC2(OC12)C#N       4.31491    1.213930    1.059870   3.0493   67.35 -0.2770 -0.0477  0.2293  1078.5379  0.100984 -436.670054 -436.662625 -436.661681 -436.702005  28.205 -1490.357720 -1498.139459 -1505.843387 -1394.015636
84472    gdb_84473              CC1C=CC2(CC12)C=O       3.82017    1.165990    1.014890   3.3540   82.52 -0.2375 -0.0150  0.2225  1211.0590  0.159150 -385.905620 -385.897328 -385.896384 -385.938356  31.982 -1922.772290 -1934.456507 -1945.125415 -1794.059526
84473    gdb_84474              CC1C=CC2(CN12)C=O       3.93429    1.205230    1.045810   3.2054   78.47 -0.2322 -0.0258  0.2064  1167.7750  0.147118 -401.940405 -401.932229 -401.931285 -401.973042  31.260 -1795.996019 -1806.863847 -1816.939759 -1673.598506
84474    gdb_84475              CC1C=CC2(NC12)C=O       3.93675    1.185940    1.025170   2.8912   79.65 -0.2470 -0.0302  0.2168  1183.0411  0.147630 -401.944255 -401.936124 -401.935180 -401.976870  31.111 -1798.411929 -1809.307995 -1819.383907 -1676.000610
84475    gdb_84476              CC1C=CC2(OC12)C=O       4.04695    1.192110    1.029350   3.0104   74.90 -0.2581 -0.0402  0.2179  1164.8953  0.134754 -421.826094 -421.817990 -421.817045 -421.858772  30.528 -1736.535776 -1746.560232 -1756.042521 -1620.901555
84476    gdb_84477              CN1C=NC2(CC12)C=O       3.64182    1.229420    1.094100   4.5313   75.77 -0.2192 -0.0214  0.1978  1136.3820  0.135636 -418.011318 -418.002952 -418.002007 -418.044728  30.502 -1691.890393 -1701.749815 -1711.232103 -1576.355319
84477    gdb_84478              OC1C=CC2(CC12)C=O       3.88718    1.170480    1.020270   2.3147   74.89 -0.2475 -0.0229  0.2246  1155.7010  0.135725 -421.828234 -421.820206 -421.819262 -421.860793  30.720 -1737.878645 -1747.950792 -1757.433708 -1622.169751
84478    gdb_84479              OC1C=CC2(NC12)C=O       4.01809    1.204230    1.037800   1.6067   71.65 -0.2528 -0.0403  0.2125  1120.5425  0.124569 -437.868180 -437.860481 -437.859536 -437.900445  29.497 -1614.340949 -1623.730366 -1632.619658 -1504.824940
84479    gdb_84480              OC1C=CC2(OC12)C=O       4.12351    1.207600    1.040880   1.0807   67.05 -0.2666 -0.0513  0.2153  1104.7503  0.111573 -457.747737 -457.740021 -457.739077 -457.780120  29.012 -1551.032821 -1559.523017 -1567.819941 -1448.328423
84480    gdb_84481              CC1C=CC2(CC2)C1=O       2.85868    1.494370    1.126850   2.4651   82.87 -0.2361 -0.0151  0.2210  1129.6477  0.159169 -385.918589 -385.910195 -385.909251 -385.951570  32.317 -1930.910454 -1942.530666 -1953.199574 -1802.351430
84481    gdb_84482              CC1C=CC2(CN2)C1=O       2.88485    1.493700    1.128800   3.7632   79.78 -0.2312 -0.0244  0.2067  1111.5597  0.147800 -401.953322 -401.945051 -401.944107 -401.986318  31.448 -1804.101553 -1814.909768 -1824.985680 -1681.929315
84482    gdb_84483              CC1C=CC2(CO2)C1=O       2.94536    1.497930    1.124020   3.3262   75.50 -0.2421 -0.0377  0.2043  1094.8071  0.135049 -421.834117 -421.825957 -421.825013 -421.867026  30.692 -1741.570281 -1751.559597 -1761.042513 -1626.081014
84483    gdb_84484              CN1C=CC2(C1=O)CC2       3.10264    1.519540    1.115970   2.9093   80.40 -0.2021 -0.0015  0.2006  1104.4671  0.148195 -401.987506 -401.979160 -401.978215 -402.020370  31.484 -1825.552320 -1836.313472 -1846.388757 -1703.297252
84484    gdb_84485              CN1C=CC2(CN2)C1=O       3.16370    1.511170    1.110940   4.2129   77.40 -0.2076 -0.0166  0.1910  1089.0671  0.136736 -418.021278 -418.013044 -418.012100 -418.054117  30.669 -1698.140383 -1708.082636 -1717.565552 -1582.247001
84485    gdb_84486              CN1C=CC2(CO2)C1=O       3.19427    1.520290    1.113110   3.9245   73.00 -0.2184 -0.0300  0.1884  1069.8789  0.123922 -437.901114 -437.892976 -437.892032 -437.933918  29.925 -1635.007330 -1644.121271 -1653.011191 -1525.829549
84486    gdb_84487              CN1C=NC2(CC2)C1=N       3.13529    1.527300    1.124720   3.2231   80.89 -0.2129 -0.0033  0.2096  1098.0659  0.148845 -398.145456 -398.137100 -398.136155 -398.178531  31.223 -1763.792257 -1774.546506 -1784.621791 -1641.309403
84487    gdb_84488              CN1C=NC2(C1=O)CC2       3.16809    1.534430    1.132530   2.1120   76.29 -0.2332 -0.0151  0.2181  1078.1371  0.136993 -418.051018 -418.042865 -418.041921 -418.083849  30.126 -1716.802501 -1726.795581 -1736.278497 -1600.904098
84488    gdb_84489              OC1C=CC2(CC2)C1=O       2.96323    1.476430    1.111040   3.5218   75.61 -0.2346 -0.0291  0.2056  1091.3013  0.135539 -421.836355 -421.828144 -421.827200 -421.869412  31.174 -1742.974646 -1752.931959 -1762.414875 -1627.578251
84489    gdb_84490              OC1C=CC2(CN2)C1=O       3.01340    1.472510    1.107130   4.3635   72.62 -0.2370 -0.0355  0.2015  1074.6532  0.124127 -437.871286 -437.863183 -437.862238 -437.904415  30.316 -1616.289992 -1625.425895 -1634.315188 -1507.316151
84490    gdb_84491              OC1C=CC2(CO2)C1=O       3.08208    1.475460    1.105030   3.3069   68.37 -0.2455 -0.0459  0.1996  1056.3745  0.111367 -457.752346 -457.744356 -457.743412 -457.785305  29.565 -1553.925010 -1562.243269 -1570.540193 -1451.582057
84491    gdb_84492               CC1C(O)C=CC11CC1       2.51958    1.539780    1.153120   1.6281   84.45 -0.2341  0.0118  0.2459  1139.0979  0.182957 -387.089076 -387.080367 -387.079423 -387.122072  34.622 -2037.549961 -2050.749613 -2062.604513 -1895.629388
84492    gdb_84493               CC1C(O)C=CC11CN1       2.53028    1.557400    1.159880   0.6532   80.45 -0.2375  0.0044  0.2419  1113.2469  0.171782 -403.130209 -403.121675 -403.120730 -403.163052  33.661 -1914.757117 -1927.177403 -1938.438679 -1779.117909
84493    gdb_84494               CC1C(O)C=CC11CO1       2.58529    1.545140    1.146320   1.4292   76.84 -0.2495 -0.0054  0.2441  1102.1202  0.158941 -423.013681 -423.005202 -423.004258 -423.046602  32.974 -1853.905687 -1865.471933 -1876.140841 -1725.052989
84494    gdb_84495               CC1C=CC2(CC2)C1C       2.88231    1.335280    1.096770   0.1799   91.84 -0.2180  0.0261  0.2442  1229.3589  0.206148 -351.160488 -351.151523 -351.150579 -351.193550  36.008 -2218.694866 -2233.511609 -2246.552501 -2063.700771
84495    gdb_84496               CC1C=CC2(CC2)C1O       2.95832    1.368770    1.109470   1.3155   85.24 -0.2274  0.0191  0.2465  1179.9119  0.182578 -387.089888 -387.081038 -387.080093 -387.123156  34.806 -2038.059498 -2051.170671 -2063.024944 -1896.309608
84496    gdb_84497               CC1C=CC2(CN2)C1C       2.93754    1.351250    1.094190   1.4347   88.65 -0.2193  0.0166  0.2359  1204.7265  0.195036 -367.203994 -367.195170 -367.194225 -367.237096  35.029 -2097.391102 -2111.407143 -2123.854411 -1948.799481
84497    gdb_84498               CC1C=CC2(CN2)C1O       3.04848    1.374850    1.116850   2.0601   82.13 -0.2214  0.0157  0.2371  1155.0154  0.171232 -403.126476 -403.117822 -403.116878 -403.159452  33.869 -1912.414626 -1924.759611 -1936.021515 -1776.858877
84498    gdb_84499               CC1C=CC2(CO2)C1C       2.97110    1.366570    1.096050   1.9142   84.39 -0.2380  0.0105  0.2485  1182.5128  0.182255 -387.087655 -387.078903 -387.077959 -387.120838  34.303 -2036.658271 -2049.830940 -2061.685840 -1894.855042
84499    gdb_84500               CC1C=CC2(CO2)C1O       3.08145    1.389330    1.119580   3.0719   77.92 -0.2410  0.0088  0.2499  1133.3813  0.158524 -423.009024 -423.000478 -422.999534 -423.041994  33.080 -1850.983378 -1862.507580 -1873.176488 -1722.161427
84500    gdb_84501               OC1C=CC2(CC2)C1O       2.58182    1.596620    1.200310   2.3511   77.62 -0.2406 -0.0008  0.2398  1074.7401  0.159965 -423.019291 -423.011112 -423.010168 -423.051798  32.702 -1857.426012 -1869.180511 -1879.849419 -1728.313526
84501    gdb_84502               OC1C=CC2(CN2)C1O       3.08264    1.411290    1.122110   1.9765   74.90 -0.2330  0.0012  0.2341  1097.5329  0.148365 -439.054886 -439.046605 -439.045661 -439.087902  31.998 -1731.158024 -1741.959336 -1752.035248 -1608.742313
84502    gdb_84503               OC1C=CC2(CO2)C1O       2.52892    1.710280    1.280850   2.7298   69.71 -0.2520 -0.0179  0.2341  1005.1578  0.135806 -458.940484 -458.932422 -458.931478 -458.972970  31.295 -1671.640678 -1681.690862 -1691.173778 -1555.629952
84503    gdb_84504             CC1C=CC23CC(C2)C13       2.91662    1.671430    1.360310   0.2683   88.26 -0.2343  0.0143  0.2486  1036.1579  0.185117 -349.884232 -349.876923 -349.875979 -349.915500  30.803 -2045.684360 -2059.763152 -2071.618052 -1902.935475
84504    gdb_84505             CC1C=CC23CC(O2)C13       2.99510    1.779160    1.432780   1.7411   80.57 -0.2264 -0.0034  0.2230   970.9054  0.160242 -385.807655 -385.800471 -385.799527 -385.838747  29.865 -1861.298371 -1873.677868 -1884.346776 -1731.553982
84505    gdb_84506             OC1C=CC23CC(C2)C13       2.97493    1.745480    1.417050   1.3972   81.24 -0.2435 -0.0004  0.2431   969.2913  0.161460 -385.809669 -385.802591 -385.801647 -385.840694  29.583 -1862.562174 -1875.008187 -1885.677095 -1732.775742
84506    gdb_84507             OC1C=CC23CC(O2)C13       3.07006    1.854650    1.495790   2.6306   72.86 -0.2396 -0.0174  0.2223   904.1244  0.137437 -421.735507 -421.728924 -421.727980 -421.766042  27.862 -1679.691618 -1690.670516 -1700.153432 -1562.712646
84507    gdb_84508             OC1C=CC23CN(C2)C13       3.01508    1.771980    1.422190   3.1120   77.43 -0.2196 -0.0095  0.2101   947.4708  0.149608 -401.827781 -401.820739 -401.819795 -401.858836  28.979 -1725.323445 -1736.902869 -1746.978781 -1601.933213
84508    gdb_84509               CC1C=CC23CC12CC3       2.84030    1.640760    1.372530   0.3173   86.86 -0.2138  0.0181  0.2319  1047.8984  0.184263 -349.927164 -349.919437 -349.918493 -349.958764  31.956 -2072.624576 -2086.441070 -2098.295970 -1930.084025
84509    gdb_84510               CC1C=CC23CC12CO3       2.98125    1.638220    1.404740   1.9987   78.94 -0.2210  0.0047  0.2257   999.7034  0.160205 -385.838219 -385.830768 -385.829824 -385.869635  30.370 -1880.477556 -1892.689508 -1903.358416 -1750.936480
84510    gdb_84511               CC1C=CC23CC12OC3       2.82956    1.713020    1.426090   1.5106   79.20 -0.2235  0.0080  0.2315   993.0712  0.160228 -385.839229 -385.831752 -385.830808 -385.870676  30.403 -1881.111340 -1893.306977 -1903.975885 -1751.589717
84511    gdb_84512               CC1C=CC23CCC12N3       2.61608    1.813550    1.432140   1.8153   83.04 -0.2060  0.0064  0.2124  1001.5718  0.172916 -365.966296 -365.958727 -365.957783 -365.997784  31.196 -1948.576087 -1961.602547 -1972.864451 -1812.342628
84512    gdb_84513               CC1C=CC23CCC12O3       2.67046    1.814810    1.419910   2.0743   79.14 -0.2277  0.0028  0.2304   990.6616  0.159828 -385.849055 -385.841520 -385.840576 -385.880575  30.640 -1887.277243 -1899.436485 -1910.105393 -1757.801429
84513    gdb_84514               OC1C=CC23CC12CC3       2.90801    1.666400    1.399770   1.4606   79.67 -0.2174  0.0078  0.2252   992.8304  0.160644 -385.849076 -385.841542 -385.840598 -385.880593  30.764 -1887.290421 -1899.450290 -1910.119198 -1757.812724
84514    gdb_84515               OC1C=CC23CC12CO3       3.04723    1.669470    1.434680   2.2532   71.91 -0.2245 -0.0053  0.2191   943.7574  0.136557 -421.759711 -421.752452 -421.751508 -421.791041  29.175 -1694.879846 -1705.434548 -1714.917464 -1578.399743
84515    gdb_84516               OC1C=CC23CC12OC3       2.89662    1.739340    1.454620   2.4164   72.05 -0.2268 -0.0014  0.2254   939.1958  0.136527 -421.760001 -421.752696 -421.751752 -421.791389  29.251 -1695.061824 -1705.587660 -1715.070576 -1578.618116
84516    gdb_84517               OC1C=CC23CCC12N3       2.66878    1.830530    1.455670   2.0197   75.85 -0.2133 -0.0099  0.2034   951.7157  0.149535 -401.890014 -401.882722 -401.881778 -401.921290  29.894 -1764.375213 -1775.797759 -1785.873671 -1641.123660
84517    gdb_84518               OC1C=CC23CCC12O3       2.72696    1.827000    1.440240   2.4254   71.97 -0.2360 -0.0137  0.2223   941.8818  0.136373 -421.771799 -421.764515 -421.763571 -421.803155  29.380 -1702.465175 -1713.004189 -1722.487105 -1586.001387
84518    gdb_84519                CC1C=CC2=CCCC12       2.79534    1.592700    1.154280   0.4519   92.67 -0.2044 -0.0112  0.1933  1124.1088  0.185332 -349.984597 -349.976835 -349.975890 -350.016566  31.513 -2108.664301 -2122.458831 -2134.313104 -1966.355300
84519    gdb_84520                CC1C=CC2=CCOC12       2.79965    1.726980    1.248050   1.3175   84.94 -0.2144 -0.0203  0.1941  1039.1018  0.161159 -385.901528 -385.893928 -385.892984 -385.933436  29.986 -1920.204523 -1932.322977 -1942.991885 -1790.972182
84520    gdb_84521                OC1C=CC2=CCCC12       2.86255    1.614200    1.178080   1.3919   85.31 -0.2177 -0.0244  0.1933  1069.6840  0.161988 -385.910090 -385.902622 -385.901678 -385.941809  30.187 -1925.577255 -1937.778540 -1948.447448 -1796.226315
84521    gdb_84522                OC1C=CC2=CCOC12       2.87849    1.781390    1.281380   2.1663   77.13 -0.2266 -0.0299  0.1967   980.8921  0.137863 -421.824857 -421.817632 -421.816688 -421.856403  28.522 -1735.759547 -1746.335584 -1755.818500 -1619.414986
84522    gdb_84523              CC1C=CC2C(C#C)C12       2.19038    1.713130    1.392090   0.8305   85.85 -0.2225  0.0140  0.2365  1045.4942  0.159206 -348.718788 -348.710515 -348.709570 -348.751163  32.849 -1942.209381 -1953.906149 -1964.574429 -1813.526110
84523    gdb_84524              CC1C=CC2C(C#C)N12       2.24340    1.775470    1.448860   1.2104   82.70 -0.2175  0.0050  0.2225  1004.3639  0.147083 -364.754338 -364.746175 -364.745231 -364.786584  32.122 -1815.913155 -1826.789768 -1836.865680 -1693.526309
84524    gdb_84525              CC1C=CC2C(C#N)C12       2.19618    1.754840    1.419250   4.1403   80.39 -0.2455 -0.0009  0.2445  1012.9036  0.149060 -364.828166 -364.820274 -364.819330 -364.860379  30.643 -1862.240889 -1873.287557 -1883.363469 -1739.833336
84525    gdb_84526              CC1C=CC2C(C#N)N12       2.24605    1.823080    1.481280   3.0680   77.26 -0.2419 -0.0112  0.2307   971.4517  0.136915 -380.862108 -380.854337 -380.853393 -380.894152  29.939 -1734.935628 -1745.169045 -1754.651961 -1618.799400
84526    gdb_84527              CC1N=CN2C(C#C)C12       2.33952    1.753490    1.436040   1.6480   78.12 -0.2369 -0.0081  0.2288   987.6935  0.136006 -380.816153 -380.808153 -380.807209 -380.848389  30.865 -1706.098452 -1716.188169 -1725.671085 -1590.082706
84527    gdb_84528              CC1N=CN2C(C#N)C12       2.34530    1.791640    1.457540   3.6866   72.83 -0.2632 -0.0257  0.2374   958.3619  0.125608 -396.920934 -396.913286 -396.912342 -396.953012  28.817 -1623.245301 -1632.666721 -1641.556641 -1513.507782
84528    gdb_84529              OC1C=CC2C(C#C)C12       2.22598    1.818840    1.460240   1.7974   78.11 -0.2335 -0.0003  0.2332   973.7689  0.136076 -384.645299 -384.637487 -384.636542 -384.677247  31.205 -1759.761139 -1769.969456 -1779.451744 -1643.924860
84529    gdb_84530              OC1C=CC2C(C#N)C12       2.22183    1.868100    1.488870   4.1675   72.69 -0.2535 -0.0164  0.2371   943.3601  0.125830 -400.753036 -400.745558 -400.744614 -400.784869  29.114 -1678.762905 -1688.291629 -1697.181549 -1569.231837
84530    gdb_84531              CC1C=CC2C(C=O)C12       2.37044    1.478010    1.199890   3.4693   81.54 -0.2280 -0.0158  0.2122  1115.0827  0.159543 -385.897593 -385.889402 -385.888458 -385.930344  31.570 -1917.735275 -1929.482871 -1940.151779 -1789.031924
84531    gdb_84532              CC1C=CC2C(C=O)N12       2.43956    1.537240    1.249360   3.3639   78.77 -0.2365 -0.0289  0.2077  1068.6986  0.147432 -401.932298 -401.924248 -401.923304 -401.964861  30.837 -1790.908803 -1801.855698 -1811.931610 -1668.464855
84532    gdb_84533                CC1C=CC2C1N2C=O       3.26702    1.279300    1.201640   3.7279   77.72 -0.2471 -0.0080  0.2390  1109.5082  0.147865 -401.952698 -401.944636 -401.943692 -401.985428  30.484 -1803.709987 -1814.649351 -1824.725263 -1681.370832
84533    gdb_84534              CC1N=CN2C(C=O)C12       2.37882    1.720630    1.540170   3.4981   73.22 -0.2442 -0.0421  0.2021   961.8734  0.135922 -417.991276 -417.983312 -417.982368 -418.023828  29.620 -1679.313858 -1689.425538 -1698.908454 -1563.240381
84534    gdb_84535              OC1C=CC2C(C=O)C12       2.46917    1.529360    1.248910   4.4811   74.20 -0.2274 -0.0146  0.2128  1047.4642  0.135940 -421.819840 -421.811858 -421.810914 -421.852465  30.389 -1732.611335 -1742.712347 -1752.195263 -1616.943856
84535    gdb_84536                OC1C=CC2C1N2C=O       3.32462    1.285880    1.207960   2.9205   70.38 -0.2514 -0.0215  0.2299  1056.3539  0.124540 -437.875836 -437.868101 -437.867157 -437.908291  29.143 -1619.145157 -1628.511984 -1637.401904 -1509.748376
84536    gdb_84537             CC1(C)C2C=CC(O)C12       2.51243    1.490130    1.273950   1.7943   83.30 -0.2282  0.0058  0.2340  1113.1899  0.182342 -387.086798 -387.077946 -387.077002 -387.119457  35.203 -2036.120495 -2049.230413 -2061.085313 -1893.988452
84537    gdb_84538             CC1(O)C2C=CC(O)C12       2.54482    1.537390    1.299300   1.9538   76.70 -0.2192  0.0071  0.2264  1055.5905  0.158282 -423.010719 -423.002026 -423.001081 -423.043290  34.227 -1852.047005 -1863.478964 -1874.147245 -1722.974679
84538    gdb_84539               CC1C=CC2C1C2(C)C       2.74740    1.297640    1.166440   0.1522   91.55 -0.2211  0.0224  0.2435  1228.3184  0.205544 -351.166167 -351.156979 -351.156035 -351.199200  36.511 -2222.258490 -2236.935298 -2249.976190 -2067.246197
84539    gdb_84540               CC1C=CC2C1C2(C)O       2.78882    1.307120    1.170050   1.2096   84.20 -0.2165  0.0197  0.2362  1179.6364  0.181764 -387.091335 -387.082405 -387.081461 -387.124155  35.436 -2038.967504 -2052.028476 -2063.883376 -1896.936489
84540    gdb_84541                CC1C=CC2C1CC2=O       3.68272    1.247460    1.064360   2.9303   81.39 -0.2286 -0.0200  0.2086  1164.4277  0.159644 -385.916469 -385.908496 -385.907552 -385.949131  31.058 -1929.580135 -1941.464528 -1952.133436 -1800.820936
84541    gdb_84542                CC1C=CC2C1NC2=O       3.72916    1.289970    1.088290   3.7809   77.77 -0.2339  0.0079  0.2418  1128.8258  0.149033 -401.987383 -401.979514 -401.978570 -402.019820  30.381 -1825.475137 -1836.535610 -1846.611522 -1702.952122
84542    gdb_84543                CC1C=CC2C1OC2=N       3.73137    1.318700    1.109560   2.8463   78.61 -0.2530  0.0042  0.2571  1121.1863  0.149094 -401.964870 -401.957217 -401.956272 -401.997030  29.810 -1811.348027 -1822.544042 -1832.619327 -1688.651192
84543    gdb_84544                CC1C=CC2C1OC2=O       3.73784    1.322990    1.113130   4.2016   73.34 -0.2529 -0.0062  0.2466  1097.8404  0.137127 -421.869819 -421.862332 -421.861388 -421.901886  28.759 -1763.973607 -1774.385236 -1783.868152 -1647.955978
84544    gdb_84545                CC1C=CC2N1CC2=O       3.73420    1.301070    1.092590   2.5504   78.16 -0.2309 -0.0264  0.2045  1123.8453  0.147869 -401.951414 -401.943626 -401.942682 -401.983788  30.168 -1802.904266 -1814.015567 -1824.091479 -1680.341718
84545    gdb_84546                CC1C=CN2C1CC2=O       3.58612    1.336350    1.065930   3.5025   78.37 -0.2180 -0.0023  0.2157  1134.0630  0.148694 -401.974619 -401.966843 -401.965898 -402.007084  30.004 -1817.465612 -1828.584444 -1838.659728 -1694.960167
84546    gdb_84547                CC1N=CN2C1CC2=O       3.77967    1.338430    1.084110   2.9473   74.13 -0.2474 -0.0156  0.2318  1103.8348  0.137308 -418.035398 -418.027786 -418.026842 -418.067850  28.844 -1707.000810 -1717.333373 -1726.816289 -1590.864582
84547    gdb_84548                OC1C=CC2C1CC2=O       3.75754    1.253740    1.069880   1.6583   74.05 -0.2365 -0.0277  0.2087  1109.7927  0.136296 -421.841330 -421.833666 -421.832722 -421.873725  29.754 -1746.096503 -1756.397063 -1765.879979 -1630.284697
84548    gdb_84549                OC1C=CC2C1NC2=O       3.79292    1.296170    1.092860   2.4354   70.29 -0.2426 -0.0084  0.2341  1075.6486  0.125740 -437.911644 -437.904106 -437.903162 -437.943768  29.045 -1641.615000 -1651.105446 -1659.995366 -1532.010513
84549    gdb_84550                OC1C=CC2C1OC2=N       3.80574    1.324980    1.115530   2.1115   71.11 -0.2620 -0.0120  0.2500  1067.7504  0.125780 -437.888172 -437.880846 -437.879902 -437.920025  28.477 -1626.886108 -1636.509587 -1645.399507 -1517.111567
84550    gdb_84551                OC1C=CC2C1OC2=O       3.81270    1.328090    1.118020   3.8702   65.96 -0.2632 -0.0218  0.2414  1045.3892  0.113788 -457.792504 -457.785344 -457.784400 -457.824267  27.433 -1579.124516 -1587.963608 -1596.260532 -1476.031062
84551    gdb_84552                OC1C=CN2C1CC2=O       3.74264    1.327240    1.073150   1.9615   70.98 -0.2272 -0.0123  0.2149  1080.2116  0.125171 -437.898674 -437.891179 -437.890235 -437.930968  28.741 -1633.476208 -1642.993637 -1651.883557 -1523.978398
84552    gdb_84553               CC1C=CC2C3CC12C3       2.75711    1.760070    1.351000   0.3456   87.87 -0.2377  0.0166  0.2543  1033.3247  0.184695 -349.893229 -349.885942 -349.884998 -349.924417  30.809 -2051.330059 -2065.422656 -2077.277556 -1908.530973
84553    gdb_84554               CC1C=CC2C3CC12O3       2.77172    1.801490    1.368550   2.0077   80.18 -0.2307  0.0038  0.2345   991.9365  0.159765 -385.798070 -385.790810 -385.789866 -385.829299  30.043 -1855.283697 -1867.615504 -1878.284412 -1725.625277
84554    gdb_84555               CC1C=CC2N3CC12C3       2.85303    1.744380    1.347500   2.2161   84.01 -0.2147  0.0030  0.2177  1015.5898  0.172996 -365.913746 -365.906536 -365.905592 -365.944914  30.123 -1915.600489 -1928.852224 -1940.114128 -1779.166228
84555    gdb_84556               OC1C=CC2C3CC12C3       2.81676    1.767290    1.364740   1.4222   80.25 -0.2396  0.0044  0.2439   984.4488  0.161376 -385.816540 -385.809547 -385.808603 -385.847499  29.511 -1866.873788 -1879.373140 -1890.042048 -1737.045941
84556    gdb_84557               OC1C=CC2C3CC12O3       2.83257    1.828650    1.388800   2.8047   73.11 -0.2345 -0.0024  0.2320   941.2530  0.136165 -421.718330 -421.711275 -421.710331 -421.749428  28.850 -1668.912896 -1679.595609 -1689.078525 -1552.287211
84557    gdb_84558               OC1C=CC2N3CC12C3       2.91041    1.775780    1.368970   2.9004   76.89 -0.2169 -0.0034  0.2135   963.2664  0.149370 -401.834679 -401.827663 -401.826718 -401.865736  28.969 -1729.652002 -1741.247741 -1751.323026 -1606.263025
84558    gdb_84559               CC1C=CC2C3CC1C23       2.89127    1.725520    1.347370   0.4161   86.53 -0.2218  0.0230  0.2448  1030.7716  0.185353 -349.944830 -349.937485 -349.936540 -349.976074  30.912 -2083.710150 -2097.766352 -2109.620625 -1940.946205
84559    gdb_84560               CC1C=CC2C3OC1C23       2.94754    1.828680    1.402900   1.5190   79.56 -0.2182  0.0195  0.2376   973.2460  0.161134 -385.863505 -385.856403 -385.855459 -385.894628  29.401 -1896.344748 -1908.775701 -1919.444609 -1766.619813
84560    gdb_84561               OC1C=CC2C3C1CN23       2.93702    1.726490    1.440030   0.8876   75.28 -0.2286 -0.0091  0.2196   948.4313  0.150534 -401.905765 -401.898776 -401.897832 -401.936866  28.738 -1774.259107 -1785.871789 -1795.947701 -1650.897740
84561    gdb_84562               OC1C=CC2C3CC1C23       2.92754    1.749120    1.365050   1.7901   79.08 -0.2296  0.0097  0.2393   978.0819  0.162001 -385.869896 -385.862833 -385.861889 -385.900919  29.645 -1900.355158 -1912.810584 -1923.479492 -1770.567472
84562    gdb_84563               OC1C=CC2C3CC1N23       2.96903    1.812170    1.394040   1.8246   75.63 -0.2213  0.0048  0.2261   947.8944  0.150019 -401.908593 -401.901483 -401.900539 -401.939774  28.977 -1776.033703 -1787.570456 -1797.646368 -1652.722537
84563    gdb_84564               OC1C=CC2C3OC1C23       2.97384    1.880910    1.436140   2.5584   72.00 -0.2284  0.0074  0.2359   915.9846  0.138082 -421.789332 -421.782650 -421.781706 -421.820101  27.836 -1713.467290 -1724.384064 -1733.866980 -1596.635155
84564    gdb_84565               CC1C=CC2C3CC2C13       2.99157    1.665140    1.289990   0.1945   87.66 -0.2295  0.0181  0.2476  1055.8362  0.185565 -349.924500 -349.917315 -349.916371 -349.955710  30.251 -2070.952892 -2085.109496 -2096.964396 -1928.167612
84565    gdb_84566               CC1C=CC2C3OC2C13       3.04749    1.658320    1.280580   2.0764   79.59 -0.2317  0.0063  0.2380  1022.5199  0.160924 -385.835658 -385.828583 -385.827639 -385.866863  29.246 -1878.870505 -1891.318401 -1901.987309 -1749.197025
84566    gdb_84567               OC1C=CC2C3CC2C13       3.05427    1.672530    1.299770   1.6062   80.17 -0.2393  0.0034  0.2427  1006.6343  0.162164 -385.848736 -385.841799 -385.840854 -385.879770  29.044 -1887.077068 -1899.611560 -1910.279841 -1757.296284
84567    gdb_84568               OC1C=CC2C3CN2C13       3.07293    1.761020    1.361140   2.2488   76.63 -0.2316 -0.0062  0.2254   962.5118  0.150681 -401.876523 -401.869772 -401.868828 -401.907450  28.089 -1755.909489 -1767.671518 -1777.747430 -1632.438936
84568    gdb_84569               OC1C=CC2C3OC2C13       3.11595    1.661500    1.287120   1.9223   72.21 -0.2370 -0.0090  0.2280   974.7286  0.137464 -421.758636 -421.751800 -421.750856 -421.789666  28.054 -1694.205274 -1705.025412 -1714.508328 -1577.536918
84569    gdb_84570               CC1C=CC2C3CC3C12       2.60119    1.810430    1.406900   0.2884   85.78 -0.2342  0.0251  0.2594  1017.0589  0.184860 -349.934333 -349.926833 -349.925888 -349.965808  31.170 -2077.123188 -2091.082126 -2102.936399 -1934.504198
84570    gdb_84571               CC1C=CC2C3OC3C12       2.62612    1.925070    1.461730   1.6630   78.70 -0.2370  0.0243  0.2613   959.9225  0.160502 -385.858030 -385.850741 -385.849797 -385.889430  29.642 -1892.909136 -1905.222746 -1915.891654 -1763.358021
84571    gdb_84572               OC1C=CC2C1C1CN21       3.26873    1.528290    1.312390   0.9841   75.46 -0.2299 -0.0049  0.2250   999.0709  0.149749 -401.899468 -401.892361 -401.891417 -401.930775  29.028 -1770.307683 -1781.846318 -1791.922231 -1647.075583
84572    gdb_84573               OC1C=CC2C3CC3C12       2.62516    1.897850    1.454790   1.1850   78.84 -0.2403  0.0159  0.2562   956.3961  0.161282 -385.857375 -385.850080 -385.849136 -385.888749  29.945 -1892.498118 -1904.807962 -1915.476870 -1762.930687
84573    gdb_84574               OC1C=CC2C3CN3C12       2.64022    1.976720    1.482170   2.7742   75.28 -0.2229  0.0066  0.2295   925.2909  0.149569 -401.892560 -401.885361 -401.884417 -401.923843  29.156 -1765.972851 -1777.453755 -1787.529668 -1642.725691
84574    gdb_84575               OC1C=CC2C3NC3C12       2.62249    2.005210    1.508380   3.0470   74.95 -0.2304  0.0191  0.2495   916.0885  0.150736 -401.902345 -401.895590 -401.894646 -401.933179  28.332 -1772.113026 -1783.872545 -1793.948457 -1648.584115
84575    gdb_84576               OC1C=CC2C3OC3C12       2.64930    2.035950    1.526440   2.7198   71.07 -0.2457  0.0099  0.2556   894.1852  0.137714 -421.785903 -421.779148 -421.778204 -421.816825  27.803 -1711.315562 -1722.186528 -1731.669444 -1594.579435
84576    gdb_84577                CC1C=CC2C=CCC12       2.77769    1.628880    1.184720   0.2367   87.69 -0.2327  0.0207  0.2534  1103.4558  0.185108 -349.981184 -349.973383 -349.972439 -350.013571  31.424 -2106.522613 -2120.292670 -2132.147570 -1964.475910
84577    gdb_84578                CC1C=CC2N=COC12       2.75746    1.843510    1.301650   1.8075   75.81 -0.2468  0.0083  0.2551   990.8750  0.150347 -401.979725 -401.972420 -401.971476 -402.011660  28.529 -1820.669673 -1832.084062 -1842.159974 -1697.831649
84578    gdb_84579                CC1N=CN2C=NCC12       2.85311    1.761390    1.279470   0.8637   76.27 -0.2294  0.0049  0.2343   999.6961  0.151324 -398.151247 -398.143919 -398.142974 -398.183313  28.305 -1767.426162 -1778.825490 -1788.900775 -1644.310151
84579    gdb_84580                OC1C=CC2C=CCC12       2.51473    1.878140    1.358680   1.5173   80.12 -0.2416  0.0073  0.2489   990.3314  0.162119 -385.910094 -385.902763 -385.901819 -385.941921  29.786 -1925.579765 -1937.867019 -1948.535927 -1796.296596
84580    gdb_84581                OC1C=CC2N=COC12       2.85389    1.867580    1.327420   0.6327   68.29 -0.2574 -0.0028  0.2546   935.7853  0.127161 -437.904376 -437.897514 -437.896570 -437.935705  27.058 -1637.054264 -1646.968907 -1655.858827 -1526.950908
84581    gdb_84582              CC1C=CC2CC(=O)C12       2.24101    1.945390    1.221970   2.5729   80.35 -0.2371 -0.0196  0.2175  1052.1146  0.159685 -385.914499 -385.906545 -385.905601 -385.947160  31.050 -1928.343942 -1940.240258 -1950.909166 -1799.584115
84582    gdb_84583              CC1C=CC2CC(=O)N12       2.34686    2.040960    1.237160   3.4546   77.30 -0.2389  0.0027  0.2416  1015.8669  0.149001 -401.977415 -401.969785 -401.968841 -402.009489  29.793 -1819.220127 -1830.430575 -1840.506487 -1696.469326
84583    gdb_84584              CC1C=CC2NC(=O)C12       2.32087    1.955180    1.244760   3.4113   76.44 -0.2437  0.0027  0.2464  1020.2964  0.149287 -401.984639 -401.976859 -401.975915 -402.016926  30.237 -1823.753252 -1834.869574 -1844.945486 -1701.136111
84584    gdb_84585              CC1C=CC2OC(=N)C12       2.36960    1.934250    1.245120   2.6548   77.30 -0.2568 -0.0044  0.2525  1022.7751  0.149239 -401.963273 -401.955631 -401.954687 -401.995462  29.780 -1810.345895 -1821.548813 -1831.624725 -1687.667258
84585    gdb_84586              CC1C=CC2OC(=O)C12       2.38584    1.945670    1.254030   4.1694   72.18 -0.2686 -0.0112  0.2575  1000.6045  0.137238 -421.867941 -421.860456 -421.859512 -421.900037  28.748 -1762.795145 -1773.208030 -1782.690946 -1646.795714
84586    gdb_84587              CC1N=CN2CC(=O)C12       2.45146    1.899330    1.235280   1.4484   72.99 -0.2431 -0.0379  0.2052  1005.6209  0.136848 -418.013313 -418.005630 -418.004686 -418.045787  29.043 -1693.142274 -1703.430284 -1712.913200 -1577.019851
84587    gdb_84588              OC1C=CC2CC(=O)C12       2.29926    2.036340    1.301730   3.4629   72.67 -0.2519 -0.0325  0.2194   975.8467  0.136717 -421.840195 -421.832782 -421.831838 -421.871998  29.392 -1745.384281 -1755.842346 -1765.325262 -1629.200989
84588    gdb_84589              OC1C=CC2NC(=O)C12       2.43055    1.945430    1.257900   4.6500   69.80 -0.2419 -0.0049  0.2371   974.9962  0.125364 -437.903103 -437.895415 -437.894470 -437.935482  29.230 -1636.255445 -1645.651765 -1654.541058 -1526.810973
84589    gdb_84590              OC1C=CC2OC(=N)C12       2.36281    2.072670    1.310880   2.8286   69.64 -0.2671 -0.0144  0.2527   950.5854  0.126169 -437.889133 -437.882008 -437.881064 -437.920679  28.120 -1627.489145 -1637.238752 -1646.128672 -1517.521957
84590    gdb_84591              OC1C=CC2OC(=O)C12       2.39672    2.039520    1.301460   3.8098   64.69 -0.2788 -0.0234  0.2554   938.6576  0.113909 -457.791342 -457.784219 -457.783275 -457.823031  27.371 -1578.395351 -1587.257660 -1595.554584 -1475.255461
84591    gdb_84592               CC12CC(C1)C=CC2O       2.26096    1.968780    1.334590   1.5603   82.58 -0.2406  0.0076  0.2482  1033.9457  0.183921 -387.090634 -387.082551 -387.081606 -387.122447  33.396 -2038.527620 -2052.120092 -2063.974365 -1895.864704
84592    gdb_84593               CC12CC(O1)C=CC2O       2.33120    2.077510    1.399370   2.0250   75.01 -0.2415 -0.0031  0.2384   974.8179  0.160031 -423.016645 -423.008874 -423.007930 -423.048315  31.711 -1855.765624 -1867.776146 -1878.445054 -1726.127912
84593    gdb_84594               CC1C=CC2CC1(C)C2       2.21528    1.941320    1.308960   0.2079   89.76 -0.2299  0.0228  0.2527  1085.9304  0.207412 -351.163091 -351.154788 -351.153843 -351.195052  34.584 -2220.328272 -2235.560426 -2248.600690 -2064.643289
84594    gdb_84595               CC1C=CC2CC1(C)O2       2.23666    2.022920    1.343490   1.6244   82.19 -0.2291  0.0088  0.2379  1038.9855  0.183012 -387.088000 -387.079809 -387.078865 -387.119990  33.378 -2036.874761 -2050.399463 -2062.254363 -1894.322914
84595    gdb_84596               CC1C=CC2CC1(O)C2       2.27051    1.968880    1.334910   1.2173   82.61 -0.2347  0.0179  0.2526  1033.9780  0.183704 -387.092990 -387.084912 -387.083968 -387.124758  33.496 -2040.006031 -2053.601641 -2065.456541 -1897.314877
84596    gdb_84597               OC1C=CC2CC1(O)C2       2.34745    1.986230    1.359070   2.0620   75.36 -0.2462 -0.0005  0.2457   981.7742  0.160962 -423.022180 -423.014655 -423.013711 -423.053476  31.632 -1859.238886 -1871.403775 -1882.072683 -1729.366486
84597    gdb_84598                CC1C=CC2CC12C#C       2.46011    1.579550    1.209180   0.6943   87.30 -0.2295  0.0120  0.2415  1100.3935  0.158818 -348.723852 -348.715466 -348.714522 -348.756320  33.386 -1945.387087 -1957.012946 -1967.681854 -1816.762174
84598    gdb_84599                CC1C=CC2CC12C#N       2.45485    1.594250    1.215710   4.2289   81.53 -0.2519 -0.0043  0.2476  1074.5664  0.148760 -364.832163 -364.824170 -364.823226 -364.864449  31.122 -1864.749043 -1875.732333 -1885.808245 -1742.387298
84599    gdb_84600                CC1C=CC2NC12C#C       2.55589    1.581100    1.218980   1.0246   83.98 -0.2286  0.0047  0.2333  1076.6167  0.147462 -364.763522 -364.755280 -364.754336 -364.795915  32.495 -1821.676197 -1832.503238 -1842.579150 -1699.381596
84600    gdb_84601                CC1C=CC2NC12C#N       2.54709    1.595480    1.225930   3.1866   78.34 -0.2557 -0.0126  0.2432  1051.2205  0.137247 -380.869654 -380.861789 -380.860845 -380.901871  30.323 -1739.670811 -1749.845242 -1759.328158 -1623.643142
84601    gdb_84602                CC1C=CC2OC12C#C       2.62173    1.590800    1.221410   1.8108   79.62 -0.2462 -0.0079  0.2384  1057.9840  0.134565 -384.645037 -384.636876 -384.635931 -384.677426  31.781 -1759.596732 -1769.586048 -1779.068336 -1644.037184
84602    gdb_84603                CC1C=CC2OC12C#N       2.61163    1.605690    1.226870   4.2369   74.07 -0.2708 -0.0262  0.2445  1033.2727  0.124273 -400.749770 -400.741960 -400.741016 -400.781999  29.695 -1676.713461 -1686.033852 -1694.923772 -1567.430886
84603    gdb_84604                CC1N=CN2CC12C#C       2.56751    1.615030    1.246660   1.6189   79.25 -0.2466 -0.0069  0.2397  1046.1658  0.135633 -380.820241 -380.812144 -380.811199 -380.852577  31.356 -1708.663709 -1718.692558 -1728.174846 -1592.710713
84604    gdb_84605                CC1N=CN2CC12C#N       2.56602    1.626500    1.253170   3.5332   73.73 -0.2696 -0.0251  0.2444  1021.4169  0.125366 -396.924946 -396.917211 -396.916267 -396.957108  29.249 -1625.762867 -1635.129694 -1644.019614 -1516.078059
84605    gdb_84606                CN1C=NC2CC12C#C       2.54792    1.706910    1.216120   2.7557   81.01 -0.2097  0.0190  0.2287  1043.2018  0.135556 -380.827435 -380.819004 -380.818060 -380.860537  31.726 -1713.178009 -1722.997269 -1732.480185 -1597.705685
84606    gdb_84607                CN1C=NC2CC12C#N       2.54061    1.726800    1.224160   3.4224   75.40 -0.2293 -0.0008  0.2285  1017.4138  0.125353 -396.933271 -396.925218 -396.924274 -396.966178  29.562 -1630.986880 -1640.154159 -1649.044079 -1521.769566
84607    gdb_84608                NC1C=CC2NC12C#N       2.59605    1.590460    1.233410   2.6679   74.81 -0.2440 -0.0180  0.2260  1026.1857  0.126732 -396.913706 -396.906064 -396.905120 -396.945710  29.668 -1618.709666 -1628.134851 -1637.024771 -1508.925712
84608    gdb_84609                NC1C=CC2OC12C#N       2.65834    1.603540    1.232830   3.3346   70.55 -0.2549 -0.0320  0.2228  1008.8782  0.113684 -416.792934 -416.785321 -416.784377 -416.824988  29.094 -1555.195088 -1563.749918 -1572.046842 -1452.180073
84609    gdb_84610                OC1C=CC2CC12C#C       2.56236    1.568430    1.237330   1.6341   80.24 -0.2317  0.0013  0.2331  1051.8673  0.135127 -384.644562 -384.636322 -384.635378 -384.677005  32.255 -1759.298665 -1769.238408 -1778.721324 -1643.773003
84610    gdb_84611                OC1C=CC2CC12C#N       2.55935    1.584180    1.245510   4.7362   74.56 -0.2574 -0.0146  0.2428  1025.0372  0.125010 -400.752693 -400.744823 -400.743879 -400.784998  30.011 -1678.547669 -1687.830410 -1696.720330 -1569.312785
84611    gdb_84612                OC1C=CC2NC12C#C       2.67700    1.562970    1.247440   2.3749   76.52 -0.2351 -0.0086  0.2265  1027.4000  0.124404 -400.688111 -400.680310 -400.679366 -400.720155  30.830 -1638.021883 -1647.347922 -1656.237842 -1528.623219
84612    gdb_84613                OC1C=CC2NC12C#N       2.66571    1.578230    1.252410   4.0401   70.99 -0.2608 -0.0264  0.2344  1002.5009  0.114131 -416.793104 -416.785669 -416.784724 -416.824978  28.690 -1555.301764 -1563.968291 -1572.264588 -1452.173798
84613    gdb_84614                OC1C=CC2OC12C#C       2.73392    1.577650    1.245410   2.1269   72.27 -0.2495 -0.0224  0.2271  1010.9313  0.111388 -420.567227 -420.559456 -420.558512 -420.599318  30.240 -1574.437024 -1582.893335 -1591.190259 -1471.805417
84614    gdb_84615                OC1C=CC2OC12C#N       2.72056    1.593780    1.248160   4.6453   66.82 -0.2762 -0.0413  0.2349   986.9466  0.101051 -436.670728 -436.663304 -436.662360 -436.702660  28.172 -1490.780661 -1498.565538 -1506.269466 -1394.426654
84615    gdb_84616                CC1C=CC2CC12C=O       2.57349    1.521450    1.171710   2.8396   81.44 -0.2424 -0.0240  0.2184  1105.1329  0.159015 -385.905852 -385.897552 -385.896608 -385.938532  31.984 -1922.917872 -1934.597069 -1945.265977 -1794.169968
84616    gdb_84617                CC1C=CC2NC12C=O       2.67188    1.538890    1.185140   2.4383   78.28 -0.2458 -0.0366  0.2092  1078.0780  0.147903 -401.946574 -401.938505 -401.937560 -401.978990  30.968 -1799.867122 -1810.802094 -1820.877378 -1677.330929
84617    gdb_84618                CC1C=CC2OC12C=O       2.42921    1.642250    1.264270   2.2859   73.97 -0.2560 -0.0389  0.2171  1038.4356  0.134830 -421.827292 -421.819226 -421.818281 -421.859890  30.473 -1737.287532 -1747.335834 -1756.818122 -1621.603110
84618    gdb_84619                CC1N=CN2CC12C=O       2.40555    1.697090    1.278230   2.6903   72.95 -0.2576 -0.0400  0.2176  1023.9531  0.135901 -418.001355 -417.993337 -417.992393 -418.033956  30.061 -1685.638521 -1695.716316 -1705.199232 -1569.595792
84619    gdb_84620                CN1C=NC2CC12C=O       2.59249    1.646420    1.191170   3.6529   75.36 -0.2235 -0.0308  0.1927  1046.6823  0.135965 -418.009302 -418.001127 -418.000183 -418.042082  30.284 -1690.625335 -1700.604611 -1710.087527 -1574.694930
84620    gdb_84621                OC1C=CC2CC12C=O       2.64420    1.523170    1.179070   2.8599   73.97 -0.2511 -0.0298  0.2213  1059.4020  0.135557 -421.828722 -421.820649 -421.819705 -421.861295  30.742 -1738.184870 -1748.228779 -1757.711695 -1622.484760
84621    gdb_84622                OC1C=CC2NC12C=O       2.79349    1.532140    1.208240   2.3795   70.56 -0.2514 -0.0445  0.2068  1026.6225  0.124814 -437.870824 -437.863158 -437.862214 -437.902956  29.343 -1616.000082 -1625.410207 -1634.300127 -1506.400615
84622    gdb_84623                OC1C=CC2OC12C=O       2.49707    1.630130    1.294910   3.4286   66.55 -0.2613 -0.0466  0.2146   992.3152  0.111621 -457.748097 -457.740409 -457.739465 -457.780377  28.957 -1551.258724 -1559.766491 -1568.063415 -1448.489692
84623    gdb_84624                CC1C=CC2CC1C2=O       2.29288    1.804340    1.462320   2.7995   80.09 -0.2229 -0.0069  0.2160  1003.0590  0.160712 -385.907366 -385.899714 -385.898770 -385.939189  30.638 -1923.867920 -1935.953744 -1946.622652 -1794.582241
84624    gdb_84625                CC1C=CC2NC1C2=O       2.30497    1.845090    1.495320   3.2709   76.22 -0.2297 -0.0174  0.2123   973.8489  0.149332 -401.944751 -401.937229 -401.936285 -401.976463  29.893 -1798.723173 -1810.001392 -1820.077304 -1675.745214
84625    gdb_84626                CC1C=CC2OC1C2=O       2.33471    1.835910    1.478660   2.2932   72.76 -0.2378 -0.0229  0.2149   964.8824  0.136238 -421.823859 -421.816338 -421.815394 -421.855706  29.351 -1735.133294 -1745.523588 -1755.006504 -1618.977613
84626    gdb_84627                CN1C=NC2CC1C2=O       2.78542    1.607840    1.408190   4.3403   73.97 -0.2105 -0.0195  0.1909   987.0067  0.137461 -418.001425 -417.993830 -417.992886 -418.033530  28.992 -1685.682447 -1696.025678 -1705.508594 -1569.328473
84627    gdb_84628                OC1C=CC2CC1C2=O       2.32064    1.834080    1.492390   2.7795   72.80 -0.2338 -0.0176  0.2162   951.4286  0.137330 -421.832388 -421.825030 -421.824086 -421.864020  29.327 -1740.485318 -1750.977896 -1760.460812 -1624.194722
84628    gdb_84629                OC1C=CC2NC1C2=O       2.33209    1.881140    1.531940   2.8943   68.84 -0.2349 -0.0288  0.2061   921.1094  0.125932 -437.868541 -437.861309 -437.860364 -437.900077  28.582 -1614.567479 -1624.249943 -1633.139236 -1504.594017
84629    gdb_84630                OC1C=CC2OC1C2=O       2.36208    1.867990    1.511970   1.9822   65.53 -0.2470 -0.0339  0.2131   912.8798  0.112875 -457.746813 -457.739605 -457.738661 -457.778437  28.020 -1550.453002 -1559.261974 -1567.558898 -1447.272325
84630    gdb_84631                CC1C=CC2CC1C=C2       2.63511    1.777760    1.483580   0.1173   86.49 -0.2226  0.0084  0.2310  1004.4635  0.185893 -349.973899 -349.966555 -349.965611 -350.005081  31.021 -2101.951210 -2116.008039 -2127.862939 -1959.148359
84631    gdb_84632                CC1C=CC2OC1C=C2       2.73009    1.824710    1.511800   1.5735   79.02 -0.2306 -0.0020  0.2286   959.6943  0.161409 -385.893524 -385.886340 -385.885396 -385.924663  29.769 -1915.181941 -1927.561438 -1938.230346 -1785.467045
84632    gdb_84633                OC1C=CC2CC1C=C2       2.65926    1.811170    1.510520   1.6442   78.92 -0.2342 -0.0066  0.2277   952.0205  0.162570 -385.899474 -385.892408 -385.891464 -385.930481  29.724 -1918.915619 -1931.369163 -1942.038071 -1789.117893
84633    gdb_84634                OC1C=CC2OC1C=C2       2.75162    1.861120    1.539560   2.2459   71.45 -0.2337 -0.0175  0.2162   907.7282  0.138097 -421.817388 -421.810496 -421.809551 -421.848332  28.446 -1731.072683 -1741.857680 -1751.339968 -1614.350361
84634    gdb_84635                CC1C=CC2CC2C1=O       2.28174    1.763380    1.266030   2.8912   80.96 -0.2293 -0.0140  0.2153  1061.4773  0.160427 -385.915450 -385.907389 -385.906445 -385.948116  31.425 -1928.940703 -1940.769875 -1951.438783 -1800.184014
84635    gdb_84636                CC1C=CC2CN2C1=O       2.76929    1.725840    1.176600   3.3361   77.88 -0.2364 -0.0031  0.2333  1054.7882  0.148705 -401.964933 -401.957109 -401.956165 -401.997130  30.371 -1811.387560 -1822.476271 -1832.552183 -1688.713943
84636    gdb_84637                CC1C=CC2NC2C1=O       2.23212    1.819450    1.357320   2.8275   77.33 -0.2302 -0.0219  0.2084  1016.7998  0.149063 -401.953670 -401.945797 -401.944853 -401.985952  30.608 -1804.319926 -1815.377889 -1825.453801 -1681.699647
84637    gdb_84638                CC1C=CC2OC2C1=O       2.24509    1.846890    1.387040   2.6051   73.34 -0.2434 -0.0364  0.2071   990.4761  0.136232 -421.835561 -421.827770 -421.826826 -421.867824  29.871 -1742.476404 -1752.697270 -1762.180186 -1626.581767
84638    gdb_84639                CC1N=CN2CC2C1=O       2.42227    1.832700    1.266780   2.0948   73.68 -0.2313 -0.0360  0.1953  1010.9788  0.136776 -418.003308 -417.995458 -417.994514 -418.036213  29.638 -1686.864046 -1697.047262 -1706.530178 -1571.012080
84639    gdb_84640                CN1C=CC2CC2C1=O       2.71278    1.727960    1.163830   2.9463   79.28 -0.2060  0.0009  0.2069  1062.1189  0.149552 -401.987060 -401.979088 -401.978144 -402.019802  30.408 -1825.272451 -1836.268292 -1846.344204 -1702.940827
84640    gdb_84641                CN1C=CC2CN2C1=O       2.77347    1.818370    1.178920   3.7819   76.00 -0.2122 -0.0080  0.2041  1027.8691  0.137386 -418.023741 -418.015770 -418.014826 -418.056699  29.630 -1699.685938 -1709.793225 -1719.276141 -1583.867229
84641    gdb_84642                CN1C=CC2NC2C1=O       2.74082    1.750170    1.170600   2.8241   75.88 -0.2124 -0.0093  0.2031  1039.8364  0.138083 -418.024199 -418.016372 -418.015428 -418.056847  29.587 -1699.973337 -1710.170985 -1719.653902 -1583.960100
84642    gdb_84643                CN1C=CC2OC2C1=O       2.76545    1.768190    1.180920   3.4506   72.08 -0.2242 -0.0223  0.2019  1017.2498  0.125279 -437.906981 -437.899243 -437.898299 -437.939668  28.822 -1638.688925 -1648.053870 -1656.943790 -1529.437726
84643    gdb_84644                CN1C=NC2CC2C1=O       2.78043    1.762660    1.196060   1.4211   74.69 -0.2349 -0.0141  0.2208  1025.0767  0.138092 -418.045662 -418.037896 -418.036952 -418.078176  29.244 -1713.441562 -1723.677489 -1733.160405 -1597.344240
84644    gdb_84645                OC1C=CC2CC2C1=O       2.20176    1.854160    1.421560   3.9338   74.02 -0.2331 -0.0335  0.1996   978.9635  0.136832 -421.834569 -421.826718 -421.825774 -421.866811  30.300 -1741.853915 -1752.037131 -1761.520047 -1625.946100
84645    gdb_84646                OC1C=CC2CN2C1=N       2.75521    1.748870    1.178700   3.4836   75.13 -0.2312 -0.0116  0.2196  1023.2589  0.137858 -417.986885 -417.979388 -417.978443 -418.018678  29.729 -1676.558466 -1686.963193 -1696.445481 -1560.008709
84646    gdb_84647                OC1C=CC2CN2C1=O       2.84335    1.757340    1.199670   3.6870   70.44 -0.2517 -0.0109  0.2408   996.0157  0.125576 -437.891768 -437.884501 -437.883557 -437.923335  28.600 -1629.142631 -1638.803132 -1647.693052 -1519.188621
84647    gdb_84648                OC1C=CC2NC2C1=O       2.22680    1.883840    1.491210   4.4664   69.70 -0.2331 -0.0420  0.1911   941.4731  0.126120 -437.876394 -437.869099 -437.868155 -437.907978  28.782 -1619.495307 -1629.138238 -1638.028158 -1509.551966
84648    gdb_84649                OC1C=CC2OC2C1=O       2.24938    1.905130    1.502740   3.6295   65.76 -0.2449 -0.0573  0.1876   921.5237  0.113171 -457.756154 -457.748880 -457.747936 -457.787769  28.215 -1556.314564 -1565.082120 -1573.379044 -1453.128239
84649    gdb_84650               CC1C(O)C=CC2CN12       2.69298    1.616370    1.222470   1.7321   79.60 -0.2140  0.0099  0.2240  1069.5435  0.171613 -403.118663 -403.110313 -403.109369 -403.151092  33.245 -1907.511898 -1920.047646 -1931.309550 -1771.612902
84650    gdb_84651                 CC1C2CC2C=CC1O       2.26618    1.775750    1.317030   1.1504   83.50 -0.2301  0.0077  0.2379  1068.2989  0.183918 -387.092035 -387.083537 -387.082593 -387.124477  33.931 -2039.406760 -2052.738816 -2064.593716 -1897.138547
84651    gdb_84652                 CC1C2NC2C=CC1O       2.33861    1.795360    1.367670   3.1802   79.27 -0.2353  0.0037  0.2390  1030.5401  0.173394 -403.138910 -403.130982 -403.130038 -403.170786  32.211 -1920.217073 -1933.017629 -1944.279533 -1783.971064
84652    gdb_84653                 CC1C2OC2C=CC1O       2.37800    1.808580    1.377110   2.6796   75.30 -0.2472 -0.0120  0.2352  1010.3702  0.160483 -423.021361 -423.013461 -423.012517 -423.053273  31.640 -1858.724956 -1870.654530 -1881.323438 -1729.239101
84653    gdb_84654                 CC1C=CC2CC2C1C       2.16977    1.724750    1.241020   0.3071   90.28 -0.2216  0.0263  0.2479  1141.5040  0.207628 -351.162299 -351.153639 -351.152695 -351.194877  35.075 -2219.831285 -2234.839418 -2247.880310 -2064.533475
84654    gdb_84655                 CC1C=CC2CC2C1O       2.75511    1.542530    1.214780   1.4978   83.32 -0.2388  0.0092  0.2480  1106.8839  0.183878 -387.089160 -387.080841 -387.079897 -387.121529  33.666 -2037.602672 -2051.047052 -2062.901952 -1895.288651
84655    gdb_84656                 CC1C=CC2NC2C1C       2.21035    1.767820    1.288590   1.4518   86.84 -0.2262  0.0176  0.2438  1101.9115  0.196352 -367.205829 -367.197379 -367.196435 -367.238198  34.129 -2098.542581 -2112.793310 -2125.241206 -1949.490995
84656    gdb_84657                 CC1C=CC2NC2C1O       2.24762    1.806470    1.299450   1.7246   79.38 -0.2315  0.0100  0.2415  1050.8931  0.172956 -403.132614 -403.124398 -403.123454 -403.164949  32.850 -1916.266276 -1928.886110 -1940.148014 -1780.308294
84657    gdb_84658                 CC1C=CC2OC2C1C       2.25074    1.779840    1.310260   1.7487   82.73 -0.2382  0.0028  0.2410  1076.6067  0.183524 -387.090664 -387.082297 -387.081353 -387.122994  33.407 -2038.546445 -2051.960705 -2063.815605 -1896.207951
84658    gdb_84659                 CC1C=CC2OC2C1O       2.29041    1.809670    1.322990   1.4064   75.34 -0.2448 -0.0053  0.2396  1026.3708  0.160142 -423.016286 -423.008166 -423.007222 -423.048517  32.134 -1855.540348 -1867.331870 -1878.000778 -1726.254669
84659    gdb_84660                 OC1C=CC2CC2C1O       2.30402    1.799370    1.311230   2.8565   75.80 -0.2397 -0.0057  0.2340  1023.5126  0.160886 -423.019089 -423.010982 -423.010038 -423.051404  32.307 -1857.299256 -1869.098935 -1879.767843 -1728.066287
84660    gdb_84661                 OC1C=CC2NC2C1O       2.41439    1.827650    1.393450   3.2552   71.76 -0.2410 -0.0087  0.2324   974.4191  0.150541 -439.067034 -439.059669 -439.058725 -439.098390  30.299 -1738.781003 -1750.157114 -1760.233026 -1615.323628
84661    gdb_84662                 OC1C=CC2OC2C1O       2.45102    1.838830    1.402660   2.8415   67.84 -0.2570 -0.0244  0.2326   955.3499  0.137535 -458.948268 -458.940910 -458.939966 -458.979676  29.798 -1676.525208 -1687.017158 -1696.500074 -1559.838027
84662    gdb_84663                CC1C=CC2CC2C=C1       2.82876    1.398740    1.068040   0.1659   91.80 -0.2286  0.0216  0.2502  1205.5747  0.184777 -349.951016 -349.942860 -349.941915 -349.983929  32.599 -2087.591921 -2101.139213 -2112.993485 -1945.875289
84663    gdb_84664                CC1C=CC2NC2C=C1       2.39617    1.669620    1.360770   1.3136   86.10 -0.2218  0.0093  0.2310  1058.3942  0.173423 -365.989647 -365.981628 -365.980684 -366.021985  31.913 -1963.229050 -1975.973130 -1987.235034 -1827.528974
84664    gdb_84665                CC1C=CC2OC2C=C1       2.39405    1.729270    1.427940   1.5571   81.96 -0.2313 -0.0040  0.2273  1017.5123  0.160796 -385.875148 -385.867319 -385.866375 -385.907075  31.084 -1903.650835 -1915.625590 -1926.294498 -1774.430417
84665    gdb_84666                CN1C=NC2CC2N=C1       3.25298    1.499770    1.108380   2.4947   81.56 -0.2112 -0.0086  0.2026  1103.2981  0.149926 -398.117385 -398.109388 -398.108444 -398.151072  29.983 -1746.177452 -1757.156977 -1767.232889 -1624.078633
84666    gdb_84667                OC1C=CC2CC2C=C1       2.37184    1.725690    1.439460   1.3205   82.57 -0.2288  0.0014  0.2302  1009.2351  0.161414 -385.873603 -385.865818 -385.864874 -385.905399  31.459 -1902.681334 -1914.683699 -1925.352607 -1773.378712
84667    gdb_84668                OC1C=CC2NC2C=C1       2.37277    1.823320    1.534120   3.5401   77.87 -0.2372 -0.0013  0.2359   958.3835  0.150762 -401.921194 -401.913989 -401.913045 -401.952347  29.703 -1783.940944 -1795.418083 -1805.493995 -1660.612207
84668    gdb_84669                OC1C=CC2OC2C=C1       2.40244    1.853730    1.550850   3.1277   74.15 -0.2503 -0.0152  0.2351   935.7819  0.137948 -421.804362 -421.797208 -421.796264 -421.835498  29.102 -1722.898751 -1733.519340 -1743.002256 -1606.296911
84669    gdb_84670               CC1C=CC2CC3C2C13       2.57139    1.832060    1.448110   0.3332   86.16 -0.2308  0.0248  0.2556  1009.1865  0.185494 -349.939629 -349.932222 -349.931277 -349.971051  30.866 -2080.446476 -2094.463772 -2106.318045 -1937.794228
84670    gdb_84671               CC1C=CC2OC3C2C13       2.62332    1.941470    1.538710   1.7050   78.54 -0.2199  0.0054  0.2253   943.4914  0.161251 -385.857243 -385.850126 -385.849182 -385.888431  29.385 -1892.415287 -1904.836827 -1915.505735 -1762.731139
84671    gdb_84672               OC1C=CC2CC3C1N23       2.61279    1.965980    1.557620   1.9559   75.16 -0.2253 -0.0036  0.2216   915.3109  0.150322 -401.901946 -401.894859 -401.893915 -401.933185  28.838 -1771.862650 -1783.413836 -1793.489748 -1648.587880
84672    gdb_84673               OC1C=CC2CC3C2C13       2.62296    1.848580    1.460830   1.9384   78.59 -0.2376  0.0101  0.2477   961.4563  0.162065 -385.863702 -385.856482 -385.855538 -385.895093  29.684 -1896.468367 -1908.825275 -1919.494183 -1766.911604
84673    gdb_84674               OC1C=CC2CN3C2C13       2.59311    2.002120    1.546890   2.8701   75.15 -0.2300 -0.0013  0.2287   913.1111  0.150245 -401.898070 -401.891038 -401.890094 -401.929161  28.810 -1769.430425 -1781.016124 -1791.092036 -1646.062784
84674    gdb_84675               OC1C=CC2OC3C2C13       2.62798    2.054670    1.629570   2.5114   70.64 -0.2357 -0.0097  0.2260   875.3041  0.138284 -421.782518 -421.775871 -421.774927 -421.813303  27.692 -1709.191444 -1720.130181 -1729.613097 -1592.369348
84675    gdb_84676                CC1C=CC2CC=CC12       2.71582    1.673490    1.214250   0.1766   88.18 -0.2340  0.0279  0.2619  1092.4214  0.185199 -349.984464 -349.976741 -349.975796 -350.016653  31.280 -2108.580842 -2122.399845 -2134.254118 -1966.409893
84676    gdb_84677                CC1C=CC2OC=NC12       2.80556    1.800710    1.287890   1.5602   76.02 -0.2473  0.0053  0.2526   997.5928  0.150372 -401.980384 -401.973111 -401.972166 -402.012197  28.514 -1821.083201 -1832.517670 -1842.592955 -1698.168621
84677    gdb_84678                OC1C=CC2CC=CC12       2.68331    1.750660    1.251940   1.7656   80.58 -0.2407  0.0150  0.2556  1028.9299  0.161996 -385.911435 -385.904011 -385.903067 -385.943523  29.866 -1926.421255 -1938.650150 -1949.319058 -1797.301865
84678    gdb_84679                OC1C=CC2OC=NC12       2.89349    1.841680    1.323710   2.2798   68.44 -0.2557 -0.0032  0.2525   936.7917  0.127224 -437.907400 -437.900606 -437.899662 -437.938657  26.885 -1638.951852 -1648.909164 -1657.799084 -1528.803314
84679    gdb_84680                 CC12CCC1C=CC2O       2.17017    1.785720    1.379740   1.5789   82.55 -0.2402  0.0112  0.2514  1056.8996  0.183143 -387.092606 -387.084104 -387.083160 -387.125258  33.841 -2039.765068 -2053.094614 -2064.949514 -1897.628632
84680    gdb_84681                 CC12COC1C=CC2O       2.17410    1.817900    1.417930   0.8391   75.13 -0.2486 -0.0039  0.2447  1012.3450  0.159466 -423.013765 -423.005512 -423.004568 -423.046478  32.038 -1853.958398 -1865.666461 -1876.335369 -1724.975178
84681    gdb_84682                 CC12OCC1C=CC2O       2.12957    1.939390    1.497650   2.7460   75.34 -0.2457  0.0086  0.2543   987.7979  0.159993 -423.022483 -423.014543 -423.013598 -423.054560  31.574 -1859.429021 -1871.333494 -1882.001775 -1730.046706
84682    gdb_84683                 CC1C=CC2CCC12C       2.16005    1.756070    1.352120   0.1478   89.91 -0.2323  0.0257  0.2579  1108.0345  0.206631 -351.166874 -351.158156 -351.157212 -351.199548  35.061 -2222.702139 -2237.673876 -2250.714768 -2067.464570
84683    gdb_84684                 CC1C=CC2CCC12O       2.20389    1.766260    1.369520   1.3010   82.81 -0.2343  0.0221  0.2563  1064.7735  0.182721 -387.092896 -387.084301 -387.083357 -387.125711  34.086 -2039.947045 -2053.218233 -2065.073133 -1897.912893
84684    gdb_84685                 CC1C=CC2COC12C       2.12209    1.879360    1.446300   1.4700   82.92 -0.2389  0.0193  0.2582  1044.6675  0.182798 -387.095253 -387.086758 -387.085813 -387.127877  33.402 -2041.426084 -2054.760023 -2066.614295 -1899.272078
84685    gdb_84686                 CC1C=CC2OCC12C       2.17796    1.785000    1.378470   2.0194   82.26 -0.2394  0.0112  0.2507  1064.0387  0.182993 -387.088498 -387.080012 -387.079068 -387.121173  33.291 -2037.187261 -2050.526847 -2062.381747 -1895.065257
84686    gdb_84687                 CC1C=CC2OCC12O       2.21165    1.809720    1.398810   0.7527   75.30 -0.2455  0.0074  0.2530  1018.9410  0.159287 -423.014379 -423.006168 -423.005224 -423.046937  32.115 -1854.343688 -1866.078107 -1876.747015 -1725.263204
84687    gdb_84688                 OC1C=CC2CCC12O       2.19803    1.793580    1.407260   1.4860   75.48 -0.2376  0.0061  0.2438  1013.3395  0.159451 -423.018645 -423.010360 -423.009416 -423.051508  32.687 -1857.020642 -1868.708624 -1879.377532 -1728.131548
84688    gdb_84689                 OC1C=CC2OCC12O       2.20192    1.830290    1.451960   1.3098   68.10 -0.2520 -0.0093  0.2426   966.9386  0.135832 -458.937932 -458.929963 -458.929018 -458.970404  30.864 -1670.039275 -1680.147817 -1689.630106 -1554.019763
84689    gdb_84690                 CC1C=CC2CC1CO2       2.67870    1.670130    1.412420   1.7278   81.98 -0.2343  0.0123  0.2465  1029.7944  0.185767 -387.109341 -387.101789 -387.100845 -387.140982  30.965 -2050.266431 -2064.192111 -2076.047011 -1907.495583
84690    gdb_84691                 CC1C=CC2CCC1C2       2.71389    1.584980    1.350480   0.2155   89.40 -0.2331  0.0276  0.2607  1090.6992  0.209866 -351.190490 -351.182696 -351.181752 -351.222278  32.454 -2237.521391 -2253.072947 -2266.113839 -2081.727850
84691    gdb_84692                 CC1C=CC2CCC1O2       2.84684    1.633400    1.400020   1.3853   82.26 -0.2380  0.0194  0.2574  1036.8511  0.185729 -387.115972 -387.108387 -387.107443 -387.147657  31.026 -2054.427443 -2068.332415 -2080.187315 -1911.684206
84692    gdb_84693                 CC1C=CC2COC1C2       2.78275    1.643820    1.390560   1.3559   82.57 -0.2352  0.0204  0.2556  1037.3982  0.185755 -387.113596 -387.106048 -387.105104 -387.145167  30.964 -2052.936482 -2066.864671 -2078.719571 -1910.121708
84693    gdb_84694                 CC1C=CC2COC1O2       2.90999    1.700760    1.436210   1.2704   75.37 -0.2427  0.0105  0.2532   985.7375  0.161639 -423.041224 -423.033891 -423.032947 -423.072716  29.462 -1871.189167 -1883.474539 -1894.143447 -1741.439759
84694    gdb_84695                 CC1C=CC2OCC1O2       2.97757    1.655400    1.427280   1.8429   74.63 -0.2425  0.0059  0.2484   987.5439  0.161770 -423.038553 -423.031239 -423.030295 -423.070039  29.399 -1869.513091 -1881.810385 -1892.479293 -1739.759917
84695    gdb_84696                 OC1C=CC2CC1CO2       2.69404    1.707900    1.443590   0.9141   74.64 -0.2439 -0.0030  0.2409   973.5182  0.162352 -423.035309 -423.028029 -423.027085 -423.066729  29.716 -1867.477452 -1879.796081 -1890.464989 -1737.682863
84696    gdb_84697                 OC1C=CC2CCC1C2       2.74899    1.606380    1.373540   1.7332   81.96 -0.2462  0.0117  0.2578  1035.1533  0.186437 -387.116962 -387.109405 -387.108460 -387.148574  31.265 -2055.048677 -2068.971219 -2080.825492 -1912.259631
84697    gdb_84698                 OC1C=CC2CCC1O2       2.87989    1.664210    1.430230   2.2157   74.63 -0.2439  0.0065  0.2504   979.9676  0.162634 -423.042523 -423.035314 -423.034369 -423.073899  29.542 -1872.004302 -1884.367484 -1895.035764 -1742.182102
84698    gdb_84699                 OC1C=CC2COC1C2       2.81447    1.667320    1.412830   2.7019   75.17 -0.2402  0.0046  0.2449   983.1758  0.162362 -423.038606 -423.031310 -423.030366 -423.069983  29.749 -1869.546349 -1881.854938 -1892.523846 -1739.724777
84699    gdb_84700                 OC1C=CC2COC1O2       2.94237    1.730580    1.463490   2.4811   67.85 -0.2480 -0.0028  0.2452   931.0118  0.138452 -458.966321 -458.959341 -458.958397 -458.997543  28.027 -1687.853628 -1698.582777 -1708.065693 -1571.049730
84700    gdb_84701                 OC1C=CC2OCC1O2       3.00825    1.685190    1.452360   0.7561   67.20 -0.2552 -0.0074  0.2478   933.0429  0.138545 -458.964007 -458.957036 -458.956092 -458.995237  27.979 -1686.401572 -1697.136369 -1706.619285 -1569.602694
84701    gdb_84702                CC1C=CC2CCC=C12       2.81523    1.558820    1.092340   0.1577   89.76 -0.2247  0.0232  0.2480  1160.8836  0.184813 -349.980094 -349.972232 -349.971288 -350.012172  31.724 -2105.838628 -2119.570407 -2131.425307 -1963.598025
84702    gdb_84703                CC1C=CC2OCC=C12       2.97225    1.582760    1.120260   1.7460   82.40 -0.2310  0.0137  0.2447  1104.4601  0.160614 -385.895547 -385.887849 -385.886905 -385.927623  30.210 -1916.451392 -1928.508349 -1939.177258 -1787.324472
84703    gdb_84704                CC1N=CN2CCN=C12       3.12415    1.609020    1.141910   2.6524   79.09 -0.2140 -0.0031  0.2110  1075.0522  0.150613 -398.158816 -398.151041 -398.150096 -398.191411  28.956 -1772.175777 -1783.294609 -1793.369894 -1649.391719
84704    gdb_84705                CN1C=NC2CCN=C12       2.98678    1.704550    1.148480   1.5087   78.39 -0.2233 -0.0034  0.2200  1061.5640  0.150827 -398.151502 -398.143850 -398.142905 -398.183909  28.812 -1767.586176 -1778.782192 -1788.857477 -1644.684146
84705    gdb_84706                OC1C=CC2CCC=C12       2.86498    1.573850    1.105080   1.7129   82.37 -0.2359  0.0084  0.2443  1107.0387  0.161575 -385.904287 -385.896749 -385.895804 -385.936090  30.356 -1921.935820 -1934.093180 -1944.761460 -1792.637591
84706    gdb_84707                OC1C=CC2OCC=C12       3.02896    1.596850    1.134050   0.2873   75.10 -0.2394  0.0003  0.2397  1050.3861  0.137417 -421.819409 -421.812085 -421.811141 -421.851143  28.780 -1732.340878 -1742.854792 -1752.337708 -1616.114289
84707    gdb_84708                OC1C=CN2CCN=C12       3.01877    1.681650    1.156260   2.8853   75.39 -0.2062 -0.0077  0.1985  1036.5416  0.138293 -418.016638 -418.008999 -418.008055 -418.048917  28.889 -1695.228741 -1705.544362 -1715.027278 -1578.983954
84708    gdb_84709                 CC1C=CC2CCCC12       2.47131    1.673570    1.233190   0.1763   89.50 -0.2336  0.0292  0.2628  1124.3829  0.209302 -351.189494 -351.181487 -351.180543 -351.222044  32.724 -2236.896393 -2252.314289 -2265.355181 -2081.581012
84709    gdb_84710                 CC1C=CC2CCOC12       2.58857    1.746390    1.274500   1.3203   82.72 -0.2378  0.0217  0.2595  1064.6790  0.185202 -387.115356 -387.107475 -387.106530 -387.147828  31.246 -2054.040897 -2067.760127 -2079.614399 -1911.791510
84710    gdb_84711                 CC1C=CC2COCC12       2.78244    1.556060    1.136680   1.5984   82.42 -0.2417  0.0201  0.2618  1125.6688  0.185391 -387.108138 -387.100250 -387.099306 -387.140582  31.208 -2049.511537 -2063.226374 -2075.081274 -1907.244580
84711    gdb_84712                 CC1C=CC2OCCC12       2.57385    1.699590    1.255840   1.6966   82.13 -0.2429  0.0190  0.2619  1073.0409  0.185578 -387.112212 -387.104463 -387.103519 -387.144521  31.092 -2052.068009 -2065.870070 -2077.724970 -1909.716337
84712    gdb_84713                 CC1C=CC2OCOC12       2.69785    1.774040    1.299360   1.5728   75.16 -0.2500  0.0088  0.2588  1014.0030  0.161425 -423.041008 -423.033385 -423.032441 -423.073310  29.578 -1871.053625 -1883.157019 -1893.825927 -1741.812499
84713    gdb_84714                 OC1C=CC2CCCC12       2.56955    1.630570    1.188250   1.6151   82.62 -0.2479  0.0120  0.2599  1101.1903  0.186009 -387.115735 -387.107954 -387.107010 -387.148437  31.417 -2054.278723 -2068.060704 -2079.915604 -1912.173663
84714    gdb_84715                 OC1C=CC2CCOC12       2.67003    1.776340    1.302570   2.9213   75.04 -0.2465  0.0129  0.2594  1006.8771  0.162182 -423.042698 -423.035318 -423.034374 -423.074671  29.535 -1872.114116 -1884.369994 -1895.038902 -1742.666539
84715    gdb_84716                 OC1C=CC2COCC12       2.45036    1.927530    1.392050   2.3310   75.08 -0.2486  0.0103  0.2590   975.0272  0.162763 -423.038875 -423.031673 -423.030729 -423.070457  29.192 -1869.715149 -1882.082724 -1892.751632 -1740.022216
84716    gdb_84717                 OC1C=CC2OCCC12       2.54184    1.796400    1.312830   0.3495   74.89 -0.2504  0.0021  0.2525  1004.0972  0.162077 -423.039566 -423.032093 -423.031149 -423.071684  29.773 -1870.148757 -1882.346277 -1893.015185 -1740.792170
84717    gdb_84718                 OC1C=CC2OCOC12       2.79197    1.801460    1.328490   1.4027   67.64 -0.2565 -0.0001  0.2564   956.4843  0.138376 -458.967310 -458.960188 -458.959244 -458.999036  27.921 -1688.474234 -1699.114277 -1708.597193 -1571.986601
84718    gdb_84719               CC1=CC=CC(O)C=C1       2.64920    1.418570    1.160770   1.7969   87.83 -0.2207 -0.0371  0.1835  1144.2981  0.160132 -385.909132 -385.900571 -385.899626 -385.942128  33.000 -1924.976101 -1936.491519 -1947.159799 -1796.426490
84719    gdb_84720               CC1C=CC=C(C)C=C1       2.56844    1.401100    1.157530   0.2377   94.82 -0.2057 -0.0273  0.1784  1191.7360  0.183520 -349.983356 -349.974566 -349.973622 -350.016310  34.335 -2107.885562 -2121.035013 -2132.889913 -1966.194657
84720    gdb_84721               CC1=CC(O)C=CC=C1       2.39559    1.547430    1.161230   1.8067   87.21 -0.2240 -0.0400  0.1840  1134.7865  0.160158 -385.908653 -385.900078 -385.899134 -385.941624  33.005 -1924.675525 -1936.182157 -1946.851065 -1796.110226
84721    gdb_84722               CC1C=CC=CC(C)=C1       2.32853    1.528010    1.154200   0.2357   94.13 -0.2086 -0.0301  0.1785  1182.9891  0.183576 -349.982469 -349.973679 -349.972735 -350.015368  34.346 -2107.328962 -2120.478413 -2132.333313 -1965.603544
84722    gdb_84723                CC1C=CC=CC2CC12       2.43855    1.667380    1.163820   0.5480   90.58 -0.2045 -0.0196  0.1849  1132.5812  0.184669 -349.957372 -349.949266 -349.948322 -349.989860  32.678 -2091.580368 -2105.159036 -2117.013936 -1949.597044
84723    gdb_84724                CC1C=CC=CC2NC12       2.50908    1.676710    1.162840   1.5837   87.32 -0.2061 -0.0221  0.1840  1113.8226  0.173143 -365.996907 -365.988870 -365.987926 -366.029765  31.864 -1967.784765 -1980.517550 -1991.779454 -1832.410994
84724    gdb_84725                CC1C=CC=CC2OC12       2.54847    1.693280    1.199060   1.6909   83.16 -0.2185 -0.0312  0.1873  1082.2661  0.160347 -385.881434 -385.873579 -385.872635 -385.913675  31.084 -1907.595357 -1919.553796 -1930.222704 -1778.571977
84725    gdb_84726                OC1C=CC=CC2CC12       2.47241    1.689340    1.172090   0.9481   83.24 -0.2102 -0.0244  0.1859  1080.2462  0.160943 -385.881165 -385.873258 -385.872314 -385.913537  31.563 -1907.426557 -1919.352366 -1930.021274 -1778.485380
84726    gdb_84727                OC1C=CC=CC2NC12       2.51604    1.733070    1.142180   1.7786   80.95 -0.2186 -0.0338  0.1847  1069.0554  0.150404 -401.923826 -401.916204 -401.915259 -401.956066  30.228 -1785.592547 -1796.808016 -1806.883300 -1662.945913
84727    gdb_84728                OC1C=CC=CC2OC12       2.58778    1.730060    1.155150   1.6513   77.11 -0.2281 -0.0456  0.1825  1046.9720  0.137384 -421.806614 -421.799031 -421.798087 -421.838996  29.580 -1724.311901 -1734.663289 -1744.146205 -1608.491937
84728    gdb_84729                 CC1=CC=CC=CC1O       2.35081    1.600030    1.253610   1.4781   87.91 -0.2182 -0.0388  0.1794  1095.5452  0.160316 -385.911009 -385.902551 -385.901607 -385.943748  32.816 -1926.153936 -1937.733987 -1948.402895 -1797.443055
84729    gdb_84730                 CC1C=CC=CC=C1C       2.27125    1.576900    1.240510   0.6226   94.61 -0.2038 -0.0296  0.1742  1143.4318  0.183720 -349.984534 -349.975845 -349.974901 -350.017263  34.169 -2108.624768 -2121.837597 -2133.692497 -1966.792674
84730    gdb_84731                 CC1C=CC=CCC1=O       2.48232    1.589410    1.063530   2.2578   84.36 -0.2360 -0.0307  0.2052  1148.7811  0.159423 -385.928577 -385.920184 -385.919240 -385.961673  32.342 -1937.178014 -1948.798853 -1959.467761 -1808.691154
84731    gdb_84732                 CC1C=CC=CNC1=O       2.30757    1.687840    1.292340   2.8113   81.70 -0.2102 -0.0256  0.1846  1047.0153  0.149961 -402.002515 -401.994453 -401.993509 -402.034923  31.184 -1834.970603 -1845.909967 -1855.985879 -1712.429390
84732    gdb_84733                 CN1C=CC=CCC1=O       2.55150    1.706990    1.112790   2.7718   83.00 -0.2119 -0.0236  0.1883  1093.0459  0.149399 -401.999464 -401.991324 -401.990380 -402.032239  30.851 -1833.056073 -1843.946492 -1854.022404 -1710.745156
84733    gdb_84734                 CN1C=CC=CNC1=O       2.64913    1.715430    1.095460   1.9328   79.37 -0.1959 -0.0253  0.1706  1080.6657  0.138123 -418.056970 -418.048784 -418.047840 -418.089946  30.552 -1720.537434 -1730.509807 -1739.992723 -1604.730021
84734    gdb_84735                 OC1C=CC=CCC1=O       2.57156    1.607760    1.081340   2.7585   76.87 -0.2409 -0.0391  0.2018  1092.1987  0.136182 -421.856094 -421.848246 -421.847302 -421.888545  30.569 -1755.361046 -1765.546145 -1775.029061 -1639.584381
84735    gdb_84736                 OC1C=CC=CNC1=O       2.38956    1.723490    1.346900   3.8926   74.72 -0.2226 -0.0365  0.1861   987.1337  0.126283 -437.924933 -437.917136 -437.916192 -437.957053  29.976 -1649.953967 -1659.281888 -1668.171808 -1540.346970
84736    gdb_84737               CC1C=CCC(=O)C1=O       2.04069    1.814790    1.176020   4.1998   74.38 -0.2356 -0.0759  0.1597  1083.3380  0.135015 -421.864883 -421.856307 -421.855363 -421.899119  31.234 -1760.876223 -1770.604495 -1780.087411 -1646.219661
84737    gdb_84738               CC1C=CNC(=N)C1=O       2.40663    1.741250    1.042630   5.0199   78.71 -0.2152 -0.0546  0.1606  1118.1322  0.136489 -418.040079 -418.031641 -418.030696 -418.073787  31.633 -1709.938180 -1719.752420 -1729.234709 -1594.590103
84738    gdb_84739               CN1C=CCC(=O)C1=N       2.36112    1.824750    1.042400   3.5690   78.98 -0.2088 -0.0636  0.1452  1109.6059  0.136918 -418.045781 -418.037366 -418.036422 -418.079475  30.822 -1713.516236 -1723.344909 -1732.827825 -1598.159374
84739    gdb_84740               OC1C=CCC(=O)C1=O       2.06613    1.808650    1.255530   5.0254   67.46 -0.2361 -0.0807  0.1554  1018.9811  0.111358 -457.782726 -457.774309 -457.773365 -457.816649  30.173 -1572.988733 -1581.039046 -1589.335970 -1471.250699
84740    gdb_84741                CC1C(O)C=CCC1=O       2.00542    1.851470    1.181280   2.8751   76.65 -0.2416 -0.0187  0.2229  1097.8907  0.158884 -423.060243 -423.051355 -423.050411 -423.093791  33.523 -1883.123761 -1894.433356 -1905.102264 -1754.664511
84741    gdb_84742                CC1C(O)C=CNC1=O       2.07006    1.884640    1.154710   3.3424   74.12 -0.2288 -0.0168  0.2120  1078.7076  0.148486 -439.135192 -439.126527 -439.125583 -439.168399  32.816 -1781.550762 -1792.111111 -1802.187023 -1659.254905
84742    gdb_84743                CC1C=CCC(=O)C1C       1.97928    1.801320    1.175770   2.5988   83.56 -0.2350 -0.0106  0.2245  1144.1027  0.182405 -387.134419 -387.125328 -387.124384 -387.168041  34.738 -2066.003101 -2078.963045 -2090.817945 -1924.475349
84743    gdb_84744                CC1C=CCC(=O)C1O       2.37582    1.525710    1.193840   1.4913   77.20 -0.2341 -0.0205  0.2137  1114.9611  0.158859 -423.055864 -423.047004 -423.046060 -423.089335  33.533 -1880.375899 -1891.703064 -1902.371972 -1751.868331
84744    gdb_84745                CC1C=CCC(=O)N1C       2.09877    1.824230    1.080420   3.5215   81.83 -0.2344  0.0140  0.2484  1155.4337  0.171547 -403.199642 -403.190568 -403.189624 -403.233794  33.649 -1958.326950 -1970.408380 -1981.670284 -1823.509151
84745    gdb_84746                CC1C=CNC(=O)C1C       2.04806    1.838840    1.166640   2.8924   80.84 -0.2162 -0.0029  0.2133  1117.6547  0.171976 -403.208727 -403.199862 -403.198918 -403.241990  34.069 -1964.027869 -1976.240449 -1987.502353 -1828.652215
84746    gdb_84747                CC1C=CNC(=O)C1O       2.11419    1.890480    1.205030   3.5165   73.63 -0.2278 -0.0150  0.2128  1054.3826  0.148888 -439.138103 -439.129797 -439.128853 -439.170706  32.242 -1783.377440 -1794.163065 -1804.238977 -1660.702569
84747    gdb_84748                CC1C=CNC(=O)N1C       2.16877    1.852390    1.134800   3.0865   78.08 -0.2103  0.0153  0.2256  1107.1817  0.160511 -419.265744 -419.256735 -419.255791 -419.299772  33.335 -1851.202378 -1862.435417 -1873.104325 -1722.684142
84748    gdb_84749                CC1N=CNC(=N)C1O       2.56132    1.588570    1.173560   2.6796   76.28 -0.2395 -0.0123  0.2271  1084.3749  0.149223 -435.288741 -435.280219 -435.279275 -435.321686  32.484 -1717.029031 -1727.678487 -1737.754399 -1594.208577
84749    gdb_84750                CC1N=CNC(=O)C1O       2.19818    1.884910    1.232200   2.5377   69.52 -0.2568 -0.0317  0.2251  1021.5360  0.137305 -455.195181 -455.187003 -455.186059 -455.227724  31.205 -1670.590228 -1680.566993 -1690.049909 -1554.255079
84750    gdb_84751                CC1N=COC(=O)C1C       2.51315    1.552210    1.191300   2.3214   72.39 -0.2747 -0.0265  0.2482  1086.3796  0.147662 -439.139061 -439.130515 -439.129571 -439.172170  31.870 -1783.978594 -1794.613617 -1804.689529 -1661.621242
84751    gdb_84752                CC1N=COC(=O)C1N       2.57485    1.565880    1.198720   1.4110   69.46 -0.2521 -0.0307  0.2214  1060.1375  0.136902 -455.182366 -455.173956 -455.173012 -455.215302  31.384 -1662.548700 -1672.379883 -1681.862799 -1546.460162
84752    gdb_84753                CC1N=COC(=O)C1O       2.64145    1.583460    1.203570   1.4488   66.11 -0.2740 -0.0341  0.2399  1038.9639  0.124133 -475.060463 -475.052208 -475.051264 -475.093359  30.512 -1598.324409 -1607.364304 -1616.254224 -1488.948335
84753    gdb_84754                OC1C=CCC(=O)C1O       2.09207    1.863300    1.239640   3.7292   69.52 -0.2424 -0.0240  0.2183  1031.6644  0.135417 -458.985004 -458.976380 -458.975436 -459.018483  32.173 -1699.577379 -1709.274903 -1718.757819 -1584.189769
84754    gdb_84755                OC1C=CNC(=O)C1O       2.07495    1.959010    1.191700   4.6741   67.16 -0.2365 -0.0268  0.2097  1020.8524  0.125253 -475.057612 -475.049429 -475.048485 -475.090314  31.218 -1596.535381 -1605.620456 -1614.510376 -1487.037570
84755    gdb_84756               CC1C=CC(=O)NC=N1       2.88026    1.407300    1.104620   1.7261   78.10 -0.2504 -0.0512  0.1991  1115.1946  0.138034 -418.051352 -418.043281 -418.042336 -418.084832  30.214 -1717.012089 -1727.056625 -1736.538914 -1601.520940
84756    gdb_84757               CC1C=CC(=O)OC=N1       2.87632    1.443030    1.147710   3.2892   73.49 -0.2654 -0.0602  0.2052  1078.3788  0.124698 -437.920387 -437.912337 -437.911393 -437.953978  29.497 -1647.101311 -1656.270472 -1665.160392 -1538.417380
84757    gdb_84758               CC1C=CCC(=O)C=C1       3.20715    1.240010    0.952060   3.5991   84.24 -0.2303 -0.0499  0.1804  1246.4964  0.159586 -385.920496 -385.912118 -385.911174 -385.953608  32.299 -1932.107114 -1943.737365 -1954.406273 -1803.630293
84758    gdb_84759               CC1C=CNC(=O)C=C1       2.96235    1.307190    0.995220   3.4126   83.06 -0.2168 -0.0418  0.1750  1204.0301  0.149821 -401.993907 -401.985673 -401.984729 -402.027430  31.267 -1829.569005 -1840.400438 -1850.476350 -1707.727465
84759    gdb_84760               OC1C=CCC(=O)C=C1       3.21102    1.242080    0.949240   2.0846   76.83 -0.2380 -0.0579  0.1801  1197.1814  0.136102 -421.843408 -421.835276 -421.834332 -421.876560  31.010 -1747.400467 -1757.407353 -1766.890269 -1632.063685
84760    gdb_84761               OC1C=CNC(=O)C=C1       3.15837    1.278070    0.961420   2.2465   76.25 -0.2288 -0.0500  0.1788  1173.1295  0.126578 -437.918749 -437.910881 -437.909937 -437.951679  29.864 -1646.073451 -1655.356819 -1664.246739 -1536.974736
84761    gdb_84762                CC1(CC=CC1O)C#C       2.26158    1.505090    1.231920   1.9186   82.08 -0.2442  0.0065  0.2506  1112.1405  0.157921 -385.864911 -385.855894 -385.854950 -385.898210  35.211 -1897.227026 -1908.456299 -1919.125207 -1768.867550
84762    gdb_84763                CC1(CC=CC1O)C#N       2.25716    1.520270    1.241990   5.0519   76.74 -0.2661 -0.0085  0.2576  1085.6503  0.147772 -401.973706 -401.965057 -401.964113 -402.006847  33.045 -1816.892696 -1827.463713 -1837.539625 -1694.811448
84763    gdb_84764                CC1C=CCC1(C)C#C       2.22293    1.505510    1.214020   0.5879   89.11 -0.2406  0.0209  0.2614  1156.4929  0.181223 -349.939129 -349.929837 -349.928893 -349.972426  36.595 -2080.132722 -2092.967163 -2104.822063 -1938.657053
84764    gdb_84765                CC1C=CCC1(C)C#N       2.21481    1.520250    1.223830   4.0283   83.68 -0.2558  0.0068  0.2627  1130.3986  0.171128 -366.048514 -366.039594 -366.038650 -366.081640  34.422 -2000.168622 -2012.347317 -2023.609221 -1864.963023
84765    gdb_84766                CC1C=CCC1(N)C#N       2.27741    1.540180    1.225850   4.4034   80.43 -0.2579  0.0025  0.2604  1104.6492  0.159823 -382.091032 -382.082132 -382.081188 -382.124167  34.148 -1878.244879 -1889.546943 -1900.215851 -1749.422301
84766    gdb_84767                CC1C=CCC1(O)C#C       2.32465    1.530370    1.216840   1.1134   82.38 -0.2414  0.0229  0.2644  1114.2431  0.157185 -385.865674 -385.856445 -385.855501 -385.899092  35.578 -1897.705815 -1908.802057 -1919.470965 -1769.421013
84767    gdb_84768                CC1C=CCC1(O)C#N       2.31394    1.545340    1.226470   3.2793   77.11 -0.2580  0.0072  0.2652  1088.5456  0.146986 -401.972815 -401.964002 -401.963058 -402.005979  33.432 -1816.333586 -1826.801691 -1836.877603 -1694.266770
84768    gdb_84769                CC1N=CNC1(C)C#C       2.28407    1.536120    1.307100   2.3066   81.57 -0.2265  0.0184  0.2450  1091.5855  0.158639 -382.051498 -382.042439 -382.041495 -382.084795  34.987 -1853.436938 -1864.639228 -1875.308136 -1724.716017
84769    gdb_84770                CC1N=CNC1(C)C#N       2.31001    1.530840    1.271890   3.7166   76.56 -0.2435  0.0089  0.2525  1076.0845  0.148211 -398.159197 -398.150478 -398.149534 -398.192246  32.998 -1772.414858 -1782.941322 -1793.017234 -1649.915689
84770    gdb_84771                CC1N=COC1(C)C#C       2.28620    1.526480    1.301910   1.5310   77.83 -0.2513  0.0174  0.2688  1081.1431  0.145916 -401.933863 -401.924872 -401.923928 -401.967681  33.938 -1791.890855 -1802.247264 -1812.323176 -1670.234430
84771    gdb_84772                CC1N=COC1(C)C#N       2.28730    1.535530    1.314060   3.2546   72.61 -0.2722 -0.0025  0.2697  1056.3128  0.135501 -418.039052 -418.030353 -418.029409 -418.073006  31.941 -1709.293728 -1718.944189 -1728.427105 -1594.100018
84772    gdb_84773                CN1C=NCC1(C)C#N       2.25290    1.575260    1.300980   3.6621   77.29 -0.2263  0.0141  0.2405  1067.4881  0.147743 -398.152398 -398.143280 -398.142336 -398.186388  32.859 -1768.148425 -1778.424512 -1788.500424 -1646.239741
84773    gdb_84774                NC1(CC=CC1O)C#N       2.29432    1.530820    1.254330   3.8407   73.53 -0.2661 -0.0034  0.2627  1061.7042  0.137192 -418.021102 -418.012644 -418.011699 -418.054215  32.216 -1698.029941 -1707.831632 -1717.313920 -1582.308497
84774    gdb_84775                NC1C=CCC1(N)C#N       2.27644    1.545770    1.247360   5.7818   77.07 -0.2483 -0.0036  0.2447  1078.2400  0.149352 -398.136809 -398.128032 -398.127087 -398.169945  33.580 -1758.366187 -1768.856255 -1778.931539 -1635.921611
84775    gdb_84776                NC1C=CCC1(O)C#N       2.34934    1.548510    1.234640   3.0292   73.79 -0.2471  0.0017  0.2488  1062.2346  0.136415 -418.018901 -418.010274 -418.009330 -418.051889  32.853 -1696.648794 -1706.344436 -1715.827352 -1580.848911
84776    gdb_84777                OC1C=CCC1(O)C#C       2.34076    1.528190    1.253010   0.9317   75.16 -0.2518  0.0049  0.2566  1066.3670  0.134475 -421.794142 -421.785369 -421.784425 -421.827472  33.616 -1716.485609 -1726.090261 -1735.573177 -1601.260523
84777    gdb_84778                OC1C=CCC1(O)C#N       2.40214    1.556250    1.241190   3.9315   69.91 -0.2668 -0.0052  0.2615  1039.1066  0.123526 -437.898532 -437.889964 -437.889020 -437.931543  32.106 -1633.387102 -1642.231214 -1651.121134 -1524.339215
84778    gdb_84779                CC1(CC=CC1O)C=O       2.19979    1.581440    1.257360   2.1286   76.40 -0.2505 -0.0231  0.2273  1085.5562  0.157981 -423.045959 -423.036950 -423.036006 -423.079746  33.885 -1874.160423 -1885.394089 -1896.062997 -1745.851147
84779    gdb_84780                CC1C=CCC1(C)C=O       2.10609    1.514900    1.225260   2.5314   83.36 -0.2404 -0.0184  0.2220  1153.8045  0.181255 -387.117667 -387.108369 -387.107425 -387.151745  35.272 -2055.491071 -2068.321120 -2080.176020 -1914.249462
84780    gdb_84781                CC1C=CCC1(O)C=O       2.08995    1.575810    1.320440   2.7280   76.37 -0.2470 -0.0298  0.2172  1086.3724  0.157272 -423.047064 -423.037896 -423.036951 -423.081148  34.264 -1874.853820 -1885.987712 -1896.655993 -1746.730915
84781    gdb_84782                CC1N=COC1(C)C=O       2.16988    1.551330    1.384630   2.3373   71.68 -0.2522 -0.0392  0.2130  1055.9552  0.145927 -439.114431 -439.105435 -439.104491 -439.148614  32.759 -1768.523047 -1778.875691 -1788.951603 -1646.839640
84782    gdb_84783                OC1C=CCC1(O)C=O       2.17877    1.593800    1.317590   3.3909   68.98 -0.2532 -0.0353  0.2179  1038.2593  0.134341 -458.973120 -458.964515 -458.963571 -459.006484  32.468 -1692.120062 -1701.829508 -1711.312424 -1576.660288
84783    gdb_84784                 CC1C=CCC11CCC1       2.60477    1.473640    1.187020   0.0877   89.75 -0.2349  0.0276  0.2625  1169.3278  0.207119 -351.161056 -351.152495 -351.151551 -351.193895  34.308 -2219.051292 -2234.121548 -2247.162440 -2063.917262
84784    gdb_84785                 CC1C=CCC11CCO1       2.61502    1.536800    1.226700   1.6433   82.85 -0.2367  0.0263  0.2630  1116.1054  0.182983 -387.088354 -387.079840 -387.078896 -387.121794  32.837 -2037.096899 -2050.418915 -2062.273816 -1895.454940
84785    gdb_84786                 CC1C=CCC11COC1       2.65776    1.463050    1.183640   1.9503   82.34 -0.2416  0.0186  0.2602  1130.9047  0.183364 -387.079883 -387.071435 -387.070491 -387.113228  32.463 -2031.781271 -2045.144702 -2056.999602 -1890.079698
84786    gdb_84787                 CC1N=COC11CCC1       2.67920    1.573640    1.228180   1.7742   78.43 -0.2420  0.0259  0.2679  1086.9629  0.172185 -403.161669 -403.153521 -403.152577 -403.194801  31.583 -1934.498550 -1947.161055 -1958.422959 -1799.040693
84787    gdb_84788                 CC1N=COC11COC1       2.77914    1.540460    1.203230   0.2975   71.22 -0.2540  0.0153  0.2694  1059.5363  0.148265 -439.077750 -439.069743 -439.068798 -439.111146  29.804 -1745.505390 -1756.478640 -1766.553924 -1623.328132
84788    gdb_84789                 OC1C=CCC11CCC1       2.60672    1.521330    1.229880   1.6192   82.73 -0.2496  0.0115  0.2610  1108.7770  0.183827 -387.088204 -387.079921 -387.078977 -387.120976  32.969 -2037.002773 -2050.469744 -2062.324644 -1894.941638
84789    gdb_84790                 OC1C=CCC11CCO1       2.66304    1.560700    1.233370   2.0388   75.77 -0.2327  0.0075  0.2402  1069.7038  0.159783 -423.014351 -423.006161 -423.005217 -423.047543  31.446 -1854.326118 -1866.073714 -1876.742622 -1725.643475
84790    gdb_84791                 OC1C=CCC11COC1       2.70661    1.491980    1.203700   3.1288   75.40 -0.2426  0.0018  0.2444  1079.7411  0.160151 -423.006356 -422.998241 -422.997297 -423.039420  31.085 -1849.309184 -1861.103843 -1871.772751 -1720.546219
84791    gdb_84792                CC(=O)C1CC=CC1O       2.68677    1.393480    1.127030   2.2044   76.35 -0.2435 -0.0110  0.2326  1143.4491  0.158262 -423.057994 -423.048792 -423.047848 -423.093057  33.596 -1881.712493 -1892.825050 -1903.493958 -1754.203920
84792    gdb_84793                CC1C=CCC1C(C)=O       2.64660    1.308880    1.100430   2.4553   83.46 -0.2366 -0.0101  0.2265  1209.4786  0.181718 -387.128584 -387.119182 -387.118237 -387.163073  34.971 -2062.341586 -2075.106375 -2086.960647 -1921.357884
84793    gdb_84794                CC1C=CCC1C(N)=O       2.69144    1.328990    1.118160   3.3081   79.97 -0.2357  0.0244  0.2601  1170.2782  0.171409 -403.201057 -403.191698 -403.190754 -403.235565  34.667 -1959.214875 -1971.117466 -1982.379370 -1824.620469
84794    gdb_84795                CC1C=CCN1C(C)=O       2.55273    1.490030    1.025970   3.5755   81.40 -0.2300  0.0109  0.2409  1198.4277  0.170632 -403.198891 -403.189720 -403.188776 -403.232772  34.012 -1957.855690 -1969.876253 -1981.138157 -1822.867837
84795    gdb_84796                CC1C=CCN1C(N)=O       2.61507    1.505340    1.032370   3.7618   77.81 -0.2269  0.0117  0.2386  1164.5899  0.160229 -419.261306 -419.252419 -419.251474 -419.294828  33.528 -1848.417493 -1859.727088 -1870.395369 -1719.581738
84796    gdb_84797         CC1[NH+]=CNC1C([O-])=O       2.72057    1.505760    1.107510   5.3831   68.42 -0.2377  0.0011  0.2388  1082.6806  0.137564 -455.198685 -455.190514 -455.189570 -455.231921  30.421 -1672.789019 -1682.770178 -1692.253094 -1556.888735
84797    gdb_84798                CC1N=COC1C(C)=O       2.66466    1.438100    1.163810   3.0327   72.32 -0.2459 -0.0262  0.2196  1111.8150  0.146452 -439.118642 -439.109579 -439.108634 -439.153435  32.289 -1771.165488 -1781.476088 -1791.551373 -1649.864861
84798    gdb_84799                CC1N=COC1C(N)=O       2.68002    1.476020    1.199000   4.2736   68.70 -0.2444  0.0101  0.2545  1067.1478  0.136440 -455.190501 -455.181740 -455.180796 -455.224593  31.822 -1667.653486 -1677.264414 -1686.747330 -1552.290349
84799    gdb_84800         CN1C=[NH+]CC1C([O-])=O       2.32961    1.711820    1.098790  10.5232   73.50 -0.1880 -0.0420  0.1460  1084.0566  0.136509 -455.163591 -455.154836 -455.153892 -455.198170  31.272 -1650.767219 -1660.381911 -1669.864827 -1535.709678
84800    gdb_84801                NC(=O)C1CC=CC1O       2.73197    1.345690    1.100700   2.6504   73.25 -0.2374  0.0029  0.2403  1133.8513  0.148928 -439.125684 -439.117145 -439.116201 -439.159320  32.493 -1775.584406 -1786.223821 -1796.299733 -1653.557751
84801    gdb_84802        [NH3+]C1C=CCC1C([O-])=O       2.70523    1.429080    1.029530   6.2828   72.94 -0.2440 -0.0023  0.2417  1143.9725  0.149770 -439.130656 -439.122553 -439.121609 -439.163952  30.834 -1778.704381 -1789.617390 -1799.693302 -1656.464373
84802    gdb_84803                 CC1C=CCC1C1CC1       2.88019    1.211420    0.954820   0.1352   90.37 -0.2344  0.0292  0.2637  1320.8113  0.206888 -351.157257 -351.148333 -351.147388 -351.190999  34.875 -2216.667385 -2231.509855 -2244.550120 -2062.099996
84803    gdb_84804                 CC1C=CCC1C1CO1       2.83577    1.356410    1.070590   1.6040   82.82 -0.2371  0.0272  0.2643  1189.7953  0.183160 -387.079671 -387.071076 -387.070132 -387.113034  32.986 -2031.648239 -2044.919427 -2056.774327 -1889.957962
84804    gdb_84805                 CC1C=CCC1N1CC1       2.92878    1.297020    1.009630   0.9859   87.50 -0.2308  0.0276  0.2584  1249.7129  0.195071 -367.192900 -367.184154 -367.183209 -367.226410  33.842 -2090.429517 -2104.494504 -2116.941772 -1942.093919
84805    gdb_84806                 CC1N=COC1C1CC1       2.98324    1.295740    0.988310   1.9446   79.03 -0.2429  0.0265  0.2693  1228.9539  0.172084 -403.153706 -403.145186 -403.144242 -403.187651  32.075 -1929.501696 -1941.930767 -1953.192671 -1794.554003
84806    gdb_84807                 CC1N=COC1C1CN1       2.76709    1.489690    1.158950   1.7259   74.65 -0.2477  0.0153  0.2630  1102.4015  0.161020 -419.193239 -419.184918 -419.183974 -419.226994  30.964 -1805.704838 -1817.369603 -1828.038511 -1677.015292
84807    gdb_84808                 CC1N=COC1C1CO1       2.65429    1.599470    1.222140   2.6643   71.31 -0.2484  0.0213  0.2696  1054.9826  0.148258 -439.074203 -439.066088 -439.065144 -439.107406  30.140 -1743.279615 -1754.185094 -1764.261006 -1620.981249
84808    gdb_84809                 OC1C=CCC1C1CC1       2.59871    1.410950    1.027120   1.6472   82.94 -0.2421  0.0188  0.2609  1211.0108  0.183519 -387.083089 -387.074481 -387.073537 -387.116366  33.595 -2033.793065 -2047.056095 -2058.910995 -1892.048822
84809    gdb_84810                 OC1C=CCC1C1CO1       2.83600    1.423410    1.113250   2.4130   75.49 -0.2499  0.0144  0.2643  1123.7463  0.160037 -423.007799 -422.999561 -422.998616 -423.040924  31.532 -1850.214679 -1861.932155 -1872.600435 -1721.489993
84810    gdb_84811                 OC1C=CCC1N1CC1       2.73914    1.474410    1.060400   2.0227   80.07 -0.2385  0.0215  0.2600  1160.1139  0.172083 -403.120728 -403.112454 -403.111510 -403.153908  32.156 -1908.807704 -1921.391142 -1932.653046 -1773.379967
84811    gdb_84812                  CC1C=CCC1CC#C       3.08476    1.079310    0.864420   0.6962   89.03 -0.2392  0.0245  0.2636  1374.7075  0.182056 -349.937244 -349.928012 -349.927068 -349.971260  35.400 -2078.949867 -2091.821959 -2103.676859 -1937.925377
84812    gdb_84813                  CC1C=CCC1CC#N       3.09182    1.082110    0.866820   4.0913   83.90 -0.2505  0.0134  0.2639  1344.1451  0.171899 -366.046390 -366.037534 -366.036590 -366.080253  33.255 -1998.835793 -2011.054648 -2022.316552 -1864.092668
84813    gdb_84814                  CC1C=CCN1CC#N       2.45038    1.310530    1.076840   3.2553   80.95 -0.2253  0.0107  0.2361  1198.6298  0.159545 -382.082754 -382.073886 -382.072942 -382.116777  32.684 -1873.050359 -1884.372504 -1895.041412 -1744.785009
84814    gdb_84815                  CC1N=COC1CC#C       3.16681    1.155610    0.906710   1.2617   77.78 -0.2475  0.0192  0.2667  1277.7081  0.146918 -401.931636 -401.922736 -401.921792 -401.966063  32.701 -1790.493393 -1800.906904 -1810.982816 -1669.219121
84815    gdb_84816                  CC1N=COC1CC#N       3.15644    1.165060    0.913590   3.3487   72.73 -0.2649  0.0055  0.2704  1244.5380  0.136670 -418.039134 -418.030625 -418.029681 -418.073285  30.589 -1709.345184 -1719.114871 -1728.597787 -1594.275093
84816    gdb_84817                  OC1C=CCC1CC#C       3.17609    1.092100    0.874390   1.6624   81.82 -0.2527  0.0064  0.2591  1321.3997  0.158729 -385.865176 -385.856226 -385.855282 -385.899063  34.042 -1897.393316 -1908.664632 -1919.333540 -1769.402815
84817    gdb_84818                  OC1C=CCC1CC#N       3.18785    1.096730    0.879010   3.9711   76.82 -0.2683 -0.0055  0.2628  1288.9710  0.148540 -401.974504 -401.965937 -401.964992 -402.008213  31.901 -1817.393448 -1828.015921 -1838.091205 -1695.668625
84818    gdb_84819                  CC1C=CCC1CC=O       3.00966    1.024610    0.843510   2.7167   84.18 -0.2448 -0.0191  0.2257  1400.7419  0.181865 -387.115061 -387.105797 -387.104853 -387.149904  34.189 -2053.855782 -2066.707167 -2078.562067 -1913.094218
84819    gdb_84820                  CC1C=CCC1NC=O       2.80667    1.250410    0.984750   3.5497   81.43 -0.2463  0.0137  0.2600  1240.6972  0.171628 -403.190896 -403.181911 -403.180967 -403.225442  33.374 -1952.838756 -1964.976035 -1976.237939 -1818.268196
84820    gdb_84821                  CC1C=CCC1OC=O       2.83777    1.172050    0.926750   3.9860   78.26 -0.2521  0.0093  0.2614  1282.5771  0.158692 -423.064148 -423.055303 -423.054358 -423.098684  32.298 -1885.574184 -1896.910761 -1907.579042 -1757.734913
84821    gdb_84822                  CC1N=COC1CC=O       3.11850    1.073800    0.853370   1.3156   72.99 -0.2517 -0.0285  0.2232  1325.3264  0.146949 -439.109623 -439.100705 -439.099761 -439.144950  31.486 -1765.505984 -1775.907573 -1785.983485 -1644.540447
84822    gdb_84823                  CC1N=COC1OC=N       3.03742    1.207190    0.953520   3.1685   71.35 -0.2683  0.0072  0.2755  1229.5128  0.136070 -455.159766 -455.151193 -455.150248 -455.193987  30.482 -1648.366997 -1658.095896 -1667.578185 -1533.084808
84823    gdb_84824                  CC1N=COC1OC=O       3.07955    1.186330    0.939520   3.0866   66.64 -0.2749 -0.0099  0.2650  1215.4086  0.123743 -475.061693 -475.053285 -475.052341 -475.095834  29.529 -1599.096245 -1608.040131 -1616.930051 -1490.501420
84824    gdb_84825                  OC1C=CCC1CC=O       3.04944    1.052930    0.860110   2.4936   77.21 -0.2484 -0.0193  0.2291  1338.3789  0.158523 -423.042609 -423.033594 -423.032649 -423.077544  32.827 -1872.058267 -1883.288168 -1893.956449 -1744.469372
84825    gdb_84826                  OC1C=CCC1NC=O       3.06174    1.176360    0.926240   3.6126   74.34 -0.2457 -0.0047  0.2410  1245.6562  0.148585 -439.119415 -439.110835 -439.109891 -439.153644  31.749 -1771.650552 -1782.264239 -1792.340152 -1649.996010
84826    gdb_84827                  OC1C=CCC1OC=N       3.04828    1.229660    0.988360   2.8851   75.47 -0.2540  0.0064  0.2603  1211.3885  0.147974 -439.087466 -439.078946 -439.078001 -439.121288  31.676 -1751.602267 -1762.253605 -1772.328889 -1629.692329
84827    gdb_84828                  OC1C=CCC1OC=O       3.05727    1.219580    0.978680   4.0186   70.74 -0.2634 -0.0013  0.2622  1194.6107  0.135701 -458.990568 -458.982195 -458.981251 -459.024325  30.721 -1703.068839 -1712.923867 -1722.406783 -1587.855676
84828    gdb_84829               CC12CC1C(O)C=CC2       2.62685    1.487290    1.107450   1.8308   83.43 -0.2463  0.0176  0.2639  1163.1492  0.183457 -387.097164 -387.088614 -387.087669 -387.129725  34.234 -2042.625254 -2055.924679 -2067.778952 -1900.431714
84829    gdb_84830               CC12CC=CC(O)C1N2       2.68934    1.522260    1.116480   2.9733   80.25 -0.2359  0.0124  0.2483  1136.7655  0.171672 -403.139130 -403.130547 -403.129603 -403.171944  33.579 -1920.355125 -1932.744663 -1944.006567 -1784.697719
84830    gdb_84831               CC12CC=CC(O)C1O2       2.72248    1.555480    1.130310   2.4514   76.22 -0.2515  0.0148  0.2663  1111.7270  0.159325 -423.028259 -423.019934 -423.018989 -423.060825  32.610 -1863.053513 -1874.716395 -1885.384676 -1733.978049
84831    gdb_84832               CC1C=CCC2(C)CC12       2.58491    1.478540    1.098850   0.2646   91.17 -0.2345  0.0289  0.2634  1216.5951  0.206751 -351.171351 -351.162511 -351.161567 -351.204186  35.512 -2225.511497 -2240.406678 -2253.447570 -2070.374957
84832    gdb_84833               CC1C=CCC2(C)OC12       2.67412    1.534000    1.116190   1.6962   83.99 -0.2412  0.0269  0.2680  1168.0542  0.182537 -387.103149 -387.094462 -387.093518 -387.136022  34.055 -2046.380895 -2059.594352 -2071.449252 -1904.383138
84833    gdb_84834               CC1C=CCC2(O)CC12       2.61488    1.497790    1.109540   1.1057   83.77 -0.2385  0.0251  0.2636  1163.2262  0.183008 -387.095739 -387.087173 -387.086229 -387.128324  34.427 -2041.731053 -2055.020439 -2066.875339 -1899.552574
84834    gdb_84835               CC1N=COC2(C)CC12       2.83794    1.524630    1.163590   2.0824   79.78 -0.2407  0.0280  0.2687  1122.8154  0.171260 -403.159017 -403.150555 -403.149611 -403.191720  33.058 -1932.834397 -1945.299863 -1956.561767 -1797.107337
84835    gdb_84836               OC1C=CCC2(O)CC12       2.65644    1.521790    1.121040   1.7345   76.51 -0.2491  0.0182  0.2673  1108.3216  0.159383 -423.018243 -423.009860 -423.008916 -423.050747  33.277 -1856.768383 -1868.394870 -1879.063778 -1727.654014
84836    gdb_84837                 CC12CC1CC=CC2O       2.21583    1.799500    1.206160   1.6918   83.20 -0.2464  0.0168  0.2632  1104.2548  0.183417 -387.097476 -387.088924 -387.087980 -387.129992  34.258 -2042.821037 -2056.119207 -2067.974107 -1900.599259
84837    gdb_84838                 CC12CN1CC=CC2O       2.22823    1.867200    1.238140   1.4466   80.01 -0.2253  0.0089  0.2343  1069.1378  0.171388 -403.131476 -403.123017 -403.122073 -403.163953  33.535 -1915.552171 -1928.019520 -1939.281424 -1779.683295
84838    gdb_84839                 CC12NC1CC=CC2O       2.25718    1.827140    1.238060   2.4138   79.75 -0.2424  0.0225  0.2649  1074.5332  0.172500 -403.143855 -403.135591 -403.134647 -403.176212  33.029 -1923.320105 -1935.909818 -1947.171722 -1787.375928
84839    gdb_84840                 CC12OC1CC=CC2O       2.31030    1.845090    1.238450   2.2034   76.03 -0.2521  0.0140  0.2661  1055.7813  0.159422 -423.028932 -423.020646 -423.019702 -423.061409  32.548 -1863.475827 -1875.163182 -1885.832090 -1734.344515
84840    gdb_84841                 CC1C=CCC2CC12C       2.15046    1.785940    1.192890   0.2618   90.64 -0.2342  0.0297  0.2639  1155.7015  0.206883 -351.170131 -351.161315 -351.160370 -351.202914  35.475 -2224.745936 -2239.656177 -2252.696442 -2069.576765
84841    gdb_84842                 CC1C=CCC2CC12O       2.19898    1.813130    1.203020   1.0815   83.37 -0.2385  0.0250  0.2634  1106.9173  0.182963 -387.095770 -387.087179 -387.086235 -387.128353  34.482 -2041.750506 -2055.024204 -2066.879104 -1899.570772
84842    gdb_84843                 CC1C=CCC2OC12C       2.22675    1.828480    1.220230   1.6826   83.46 -0.2414  0.0271  0.2685  1108.4594  0.182602 -387.101985 -387.093284 -387.092340 -387.134892  34.052 -2045.650475 -2058.855146 -2070.710047 -1903.674053
84843    gdb_84844                 CC1N=COC2CC12C       2.18734    1.899940    1.262330   1.9702   78.84 -0.2411  0.0267  0.2678  1066.8724  0.171444 -403.154781 -403.146309 -403.145365 -403.187503  33.009 -1930.176268 -1942.635460 -1953.897364 -1794.461132
84844    gdb_84845                 CC1N=COC2CC12O       2.23308    1.932600    1.268640   1.9611   71.69 -0.2404  0.0206  0.2610  1020.4382  0.147562 -439.078294 -439.070098 -439.069154 -439.110709  31.961 -1745.846755 -1756.701405 -1766.777317 -1623.053911
84845    gdb_84846                 OC1C=CCC2CC12O       2.27259    1.828570    1.221640   1.7854   75.98 -0.2472  0.0093  0.2566  1053.0775  0.159994 -423.023258 -423.015143 -423.014199 -423.055353  32.842 -1859.915341 -1871.710000 -1882.378908 -1730.544320
84846    gdb_84847                 CC1C=CCC2CC1C2       2.43501    1.673960    1.254540   0.2083   90.64 -0.2346  0.0340  0.2685  1122.8765  0.208665 -351.164115 -351.156058 -351.155114 -351.196135  33.221 -2220.970842 -2236.357362 -2249.398254 -2065.322882
84847    gdb_84848                 CC1C=CCC2CC1O2       2.47903    1.762430    1.327330   1.4854   83.41 -0.2358  0.0281  0.2639  1058.0134  0.184832 -387.092930 -387.085142 -387.084198 -387.124776  31.617 -2039.968381 -2053.745968 -2065.600868 -1897.326172
84848    gdb_84849                 CC1N=COC2CC1C2       2.59063    1.767450    1.333800   2.1029   79.33 -0.2394  0.0321  0.2715  1027.5470  0.173265 -403.151292 -403.143681 -403.142737 -403.183008  30.769 -1927.986890 -1940.986366 -1952.248270 -1791.640479
84849    gdb_84850                 OC1C=CCC2CC1C2       2.46198    1.694330    1.265810   1.8378   83.06 -0.2422  0.0181  0.2603  1071.3150  0.185288 -387.089480 -387.081663 -387.080719 -387.121330  32.010 -2037.803475 -2051.562864 -2063.417764 -1895.163776
84850    gdb_84851                 OC1C=CCC2CC1O2       2.49615    1.806450    1.353650   2.4917   75.67 -0.2464  0.0142  0.2606  1002.3652  0.161696 -423.018273 -423.010836 -423.009892 -423.049912  30.129 -1856.787208 -1869.007319 -1879.676227 -1727.130044
84851    gdb_84852                 CC1C=CCC2CCC12       2.30700    1.716090    1.208190   0.3160   89.54 -0.2356  0.0247  0.2603  1142.2210  0.208028 -351.164940 -351.156534 -351.155590 -351.197891  33.605 -2221.488537 -2236.656057 -2249.696949 -2066.424788
84852    gdb_84853                 CC1C=CCC2COC12       2.33176    1.827480    1.247910   1.7362   82.80 -0.2383  0.0208  0.2591  1082.8122  0.184396 -387.091082 -387.082979 -387.082035 -387.123632  31.804 -2038.808744 -2052.388666 -2064.243566 -1896.608302
84853    gdb_84854                 CC1C=CCC2OCC12       2.39644    1.743620    1.227660   1.8005   82.55 -0.2371  0.0200  0.2571  1092.7626  0.184414 -387.090228 -387.082169 -387.081224 -387.122668  31.802 -2038.272851 -2051.880384 -2063.734656 -1896.003383
84854    gdb_84855                 CC1N=COC2CCC12       2.52605    1.764500    1.218870   2.1506   79.13 -0.2448  0.0298  0.2746  1069.8437  0.172972 -403.156728 -403.148801 -403.147857 -403.189242  30.941 -1931.398028 -1944.199212 -1955.461116 -1795.552370
84855    gdb_84856                 CC1N=COC2CNC12       2.50703    1.847950    1.239920   3.0052   76.02 -0.2273  0.0316  0.2589  1039.0955  0.161818 -419.196221 -419.188459 -419.187515 -419.228567  30.072 -1807.576070 -1819.591612 -1830.260520 -1678.002364
84856    gdb_84857                 CC1N=COC2COC12       2.45674    1.926690    1.267950   2.2651   72.11 -0.2450  0.0200  0.2650  1009.5649  0.149098 -439.077343 -439.069615 -439.068671 -439.110004  29.182 -1745.249994 -1756.398319 -1766.474231 -1622.611517
84857    gdb_84858                 OC1C=CCC2CCC12       2.31362    1.756100    1.218810   1.6563   82.04 -0.2430  0.0157  0.2588  1089.1622  0.184652 -387.090092 -387.081949 -387.081005 -387.122961  32.344 -2038.187510 -2051.742332 -2063.597232 -1896.187243
84858    gdb_84859                 OC1C=CCC2COC12       2.33366    1.908290    1.270150   2.9355   75.22 -0.2445  0.0141  0.2585  1023.4323  0.161598 -423.017733 -423.010177 -423.009233 -423.049770  30.019 -1856.448353 -1868.593790 -1879.262698 -1727.040937
84859    gdb_84860                 OC1C=CCC2OCC12       2.40168    1.787120    1.238160   0.6475   75.27 -0.2462  0.0088  0.2550  1040.4887  0.160981 -423.014650 -423.006845 -423.005901 -423.046975  30.546 -1854.513743 -1866.502930 -1877.171838 -1725.287050
84860    gdb_84861                 CC1C=CCC=CC1=O       2.21469    1.622010    1.199980   3.5958   84.02 -0.2308 -0.0449  0.1859  1113.6900  0.159920 -385.919096 -385.910497 -385.909553 -385.952946  32.203 -1931.228601 -1942.720173 -1953.389081 -1803.214882
84861    gdb_84862                 CN1C=CCC=CC1=O       2.56486    1.668670    1.075610   3.2479   81.98 -0.2182 -0.0282  0.1900  1117.8433  0.148916 -401.987308 -401.978875 -401.977931 -402.020920  31.200 -1825.428074 -1836.134632 -1846.210544 -1703.642382
84862    gdb_84863                 CN1C=NCC=CC1=O       2.63910    1.712430    1.102950   1.2441   77.22 -0.2495 -0.0436  0.2059  1076.4022  0.137608 -418.043067 -418.034919 -418.033975 -418.076076  30.008 -1711.813177 -1721.809395 -1731.292311 -1596.026471
84863    gdb_84864                 OC1C=CCC=CC1=O       2.56307    1.605980    1.068100   3.9007   76.65 -0.2444 -0.0626  0.1818  1103.2476  0.136383 -421.851122 -421.843240 -421.842296 -421.883683  30.456 -1752.241071 -1762.404835 -1771.887751 -1636.533432
84864    gdb_84865                  CC1C=CCC=CC1C       2.22703    1.495050    1.116110   0.2101   92.84 -0.2314  0.0231  0.2545  1231.4546  0.206492 -351.168688 -351.159342 -351.158398 -351.202972  36.130 -2223.840440 -2238.418102 -2251.458994 -2069.613161
84865    gdb_84866                  CC1C=CCC=CC1O       2.41888    1.563960    1.203810   1.3435   85.19 -0.2334  0.0073  0.2408  1135.0188  0.183093 -387.092855 -387.083863 -387.082919 -387.126191  34.867 -2039.921317 -2052.943384 -2064.798284 -1898.214097
84866    gdb_84867                  OC1C=CCC=CC1O       2.41873    1.523930    1.127900   2.8139   78.36 -0.2488  0.0053  0.2541  1128.3567  0.160401 -423.024055 -423.015612 -423.014668 -423.057242  32.878 -1860.415465 -1872.004302 -1882.673210 -1731.729685
84867    gdb_84868                 CC1C=CCC=CC=C1       2.39060    1.546870    1.073380   0.0601   91.74 -0.2301 -0.0043  0.2258  1197.3672  0.183661 -349.959880 -349.951394 -349.950450 -349.992566  33.726 -2093.154161 -2106.494375 -2118.349275 -1951.295084
84868    gdb_84869                 OC1C=CCC=CC=C1       2.42760    1.551310    1.071450   1.6518   84.08 -0.2367 -0.0098  0.2269  1148.4266  0.159912 -385.883389 -385.875100 -385.874156 -385.916051  32.621 -1908.822137 -1920.508237 -1931.177145 -1780.062938
84869    gdb_84870                CC1=CC(O)C=CCC1       2.31449    1.465610    1.094290   1.1795   86.42 -0.2303 -0.0017  0.2286  1207.6834  0.183013 -387.095501 -387.086462 -387.085518 -387.128861  35.018 -2041.581706 -2054.574280 -2066.429180 -1899.889547
84870    gdb_84871                CC1C=C(C)COC=N1       2.29889    1.522910    1.000370   2.2567   82.20 -0.2305  0.0015  0.2320  1235.9159  0.171047 -403.156721 -403.147813 -403.146869 -403.190137  33.719 -1931.393636 -1943.579233 -1954.841137 -1796.113991
84871    gdb_84872                CC1C=CCCC(C)=C1       2.11975    1.470080    0.954600   0.2037   94.76 -0.2243  0.0261  0.2505  1334.2990  0.206605 -351.173637 -351.164233 -351.163289 -351.208227  36.115 -2226.945982 -2241.487248 -2254.528140 -2072.910721
84872    gdb_84873                CC1C=CCOC(C)=N1       2.29635    1.565910    1.039630   1.4189   83.42 -0.2337  0.0067  0.2405  1211.6738  0.170598 -403.159843 -403.150652 -403.149708 -403.194511  34.023 -1933.352719 -1945.360731 -1956.622635 -1798.858715
84873    gdb_84874                 CC1(C)CCC=CC1O       2.11630    1.666910    1.204680   1.6577   86.08 -0.2413  0.0149  0.2563  1156.8373  0.206025 -388.313852 -388.304537 -388.303592 -388.346847  37.388 -2178.256304 -2192.852791 -2205.893055 -2022.964142
84874    gdb_84875                 CC1(C)OCC=CC1O       2.11163    1.769050    1.346110   1.8085   79.22 -0.2399  0.0101  0.2501  1075.2946  0.181683 -424.235928 -424.226779 -424.225835 -424.268928  36.016 -1993.025060 -2005.947980 -2017.802880 -1850.850973
84875    gdb_84876                 CC1(O)CCC=CC1O       2.11180    1.719560    1.281520   0.6421   79.40 -0.2417  0.0151  0.2568  1095.6657  0.181889 -424.243787 -424.234457 -424.233513 -424.276991  36.575 -1997.956653 -2010.765994 -2022.620894 -1855.910578
84876    gdb_84877                 CC1C=CCCC1(C)C       2.01166    1.655310    1.249280   0.1181   93.33 -0.2359  0.0328  0.2687  1193.4838  0.229655 -352.385249 -352.375767 -352.374823 -352.418310  38.496 -2359.391797 -2375.661223 -2389.888107 -2191.026112
84877    gdb_84878                 CC1C=CCCC1(C)O       2.06663    1.696230    1.256740   1.3956   86.60 -0.2328  0.0353  0.2681  1148.5333  0.205803 -388.315576 -388.306266 -388.305322 -388.348579  37.447 -2179.338129 -2193.937754 -2206.978646 -2024.050987
84878    gdb_84879                 CC1C=CCOC1(C)C       2.05410    1.753880    1.320640   1.0680   86.59 -0.2393  0.0257  0.2650  1126.3940  0.205350 -388.308166 -388.298883 -388.297939 -388.341111  37.161 -2174.688288 -2189.304855 -2202.345747 -2019.364750
84879    gdb_84880                 CC1N=COCC1(C)C       2.09364    1.740620    1.322110   2.0077   81.68 -0.2423  0.0299  0.2722  1102.4500  0.194525 -404.373579 -404.364377 -404.363433 -404.406651  35.930 -2067.131363 -2080.909578 -2093.357474 -1918.264893
84880    gdb_84881                 CC1N=COCC1(C)O       2.14918    1.778280    1.335560   3.0800   75.12 -0.2423  0.0318  0.2742  1057.9346  0.170580 -440.301140 -440.292130 -440.291186 -440.334084  34.863 -1885.342005 -1897.462969 -1908.724873 -1749.510152
84881    gdb_84882                 CC1C=CCCC11CC1       2.15230    1.699030    1.224650   0.1219   90.54 -0.2362  0.0317  0.2680  1152.5937  0.207455 -351.166680 -351.158095 -351.157151 -351.199309  34.791 -2222.580402 -2237.635598 -2250.676490 -2067.314595
84882    gdb_84883                 CC1C=CCCC11CO1       2.16498    1.756120    1.236990   1.6943   83.46 -0.2410  0.0266  0.2676  1109.8606  0.183403 -387.092965 -387.084558 -387.083614 -387.125636  33.204 -2039.990343 -2053.379503 -2065.234403 -1897.865830
84883    gdb_84884                 CC1C=CCOC11CC1       2.22286    1.792340    1.295170   1.0840   83.64 -0.2401  0.0240  0.2641  1084.8268  0.183029 -387.085642 -387.077259 -387.076315 -387.118121  33.454 -2035.395095 -2048.799315 -2060.654215 -1893.150100
84884    gdb_84885                 CC1N=COCC11CC1       2.27996    1.752880    1.291020   2.0584   79.12 -0.2427  0.0303  0.2730  1064.9250  0.172511 -403.152724 -403.144517 -403.143573 -403.185225  32.073 -1928.885482 -1941.510963 -1952.772867 -1793.031666
84885    gdb_84886                 CC1N=COCC11CN1       2.30285    1.768990    1.305720   2.1678   75.65 -0.2470  0.0261  0.2730  1040.4362  0.161260 -419.193631 -419.185544 -419.184600 -419.226144  31.148 -1805.950822 -1817.762424 -1828.431332 -1676.481910
84886    gdb_84887                 CC1N=COCC11CO1       2.30625    1.794940    1.298510   2.8931   72.13 -0.2490  0.0237  0.2726  1026.0900  0.148257 -439.075369 -439.067325 -439.066381 -439.107933  30.539 -1744.011291 -1754.961323 -1765.037235 -1621.311946
84887    gdb_84888                 OC1C=CCCC11CC1       2.20707    1.710220    1.226540   1.7809   83.45 -0.2455  0.0149  0.2604  1108.6616  0.183986 -387.092512 -387.084111 -387.083167 -387.125158  33.592 -2039.706082 -2053.099006 -2064.953906 -1897.565881
84888    gdb_84889                 OC1C=CCCC11CN1       2.20894    1.745220    1.247820   1.2757   80.00 -0.2387  0.0094  0.2480  1079.7717  0.172696 -403.134352 -403.126057 -403.125113 -403.166986  32.722 -1917.356887 -1929.927147 -1941.189051 -1781.586530
84889    gdb_84890                 OC1C=CCCC11CO1       2.21597    1.767710    1.248810   2.1625   76.39 -0.2501  0.0075  0.2576  1062.8290  0.159864 -423.017214 -423.008974 -423.008030 -423.049901  32.053 -1856.122676 -1867.838897 -1878.507805 -1727.123141
84890    gdb_84891                 OC1C=CCOC11CC1       2.27647    1.806690    1.298800   1.8505   76.36 -0.2398  0.0097  0.2495  1040.9388  0.159772 -423.010829 -423.002729 -423.001785 -423.043190  32.088 -1852.116031 -1863.920103 -1874.589011 -1722.911928
84891    gdb_84892                  CC1C=CCCC1C#C       1.95029    1.731720    1.229580   0.5663   88.79 -0.2376  0.0260  0.2636  1143.4923  0.182902 -349.944155 -349.935249 -349.934304 -349.977268  34.984 -2083.286582 -2096.363242 -2108.217514 -1941.695451
84892    gdb_84893                  CC1C=CCCC1C#N       1.98176    1.741900    1.240370   3.8377   83.65 -0.2513  0.0124  0.2637  1116.1152  0.172662 -366.053706 -366.045139 -366.044195 -366.086713  32.896 -2003.426649 -2015.826854 -2027.088758 -1868.146376
84893    gdb_84894                  CC1C=CCNC1C#N       2.02110    1.771960    1.266080   4.3884   79.98 -0.2408  0.0078  0.2487  1084.1507  0.161106 -382.086972 -382.078453 -382.077509 -382.119960  32.451 -1875.697192 -1887.238338 -1897.907246 -1746.782371
84894    gdb_84895                  CC1C=CCOC1C#C       2.79703    1.404930    1.065170   1.3712   83.19 -0.2473  0.0168  0.2641  1164.0949  0.158490 -385.858860 -385.850139 -385.849195 -385.891897  33.556 -1893.429969 -1904.844985 -1915.513893 -1764.906086
84895    gdb_84896                  CC1C=CCOC1C#N       2.79980    1.417050    1.071120   4.6542   77.83 -0.2640  0.0009  0.2650  1136.1504  0.148193 -401.965463 -401.957080 -401.956136 -401.998361  31.530 -1811.720139 -1822.458073 -1832.533985 -1689.486406
84896    gdb_84897                  CC1N=COCC1C#C       2.04540    1.807250    1.273040   1.9244   77.53 -0.2465  0.0192  0.2657  1062.3737  0.147796 -401.929236 -401.920728 -401.919784 -401.962219  32.262 -1788.987371 -1799.646866 -1809.722778 -1666.806976
84897    gdb_84898                  CC1N=COCC1C#N       2.08147    1.814600    1.276010   4.1304   72.60 -0.2651  0.0035  0.2686  1037.9859  0.137493 -418.036422 -418.028260 -418.027316 -418.069277  30.199 -1707.643379 -1717.630812 -1727.113728 -1591.760037
84898    gdb_84899                  NC1C=CCNC1C#N       2.06160    1.776510    1.287590   4.6371   76.47 -0.2361  0.0054  0.2415  1052.2952  0.150425 -398.130776 -398.122408 -398.121464 -398.163572  31.967 -1754.580425 -1765.327144 -1775.403056 -1631.922496
84899    gdb_84900                  NC1C=CCOC1C#N       2.85932    1.422340    1.078240   5.8486   74.75 -0.2438 -0.0046  0.2392  1111.8732  0.137395 -418.007352 -417.999060 -417.998116 -418.040160  31.088 -1689.401693 -1699.307550 -1708.790466 -1573.488858
84900    gdb_84901                  OC1C=CCCC1C#C       2.78210    1.353500    1.024950   2.2476   82.77 -0.2514  0.0081  0.2594  1187.1329  0.159298 -385.868712 -385.859940 -385.858996 -385.901896  33.893 -1899.612188 -1910.995201 -1921.664109 -1771.180548
84901    gdb_84902                  OC1C=CCCC1C#N       2.78728    1.364600    1.031100   5.5162   77.47 -0.2697 -0.0069  0.2628  1158.3224  0.149134 -401.977631 -401.969241 -401.968297 -402.010615  31.755 -1819.355669 -1830.089210 -1840.165122 -1697.175902
84902    gdb_84903                  OC1C=CCNC1C#N       2.89762    1.399210    1.072480   5.1958   74.27 -0.2524 -0.0045  0.2479  1113.1854  0.137930 -418.013803 -418.005736 -418.004791 -418.046371  30.742 -1693.449753 -1703.496800 -1712.979088 -1577.386316
84903    gdb_84904                  OC1C=CCOC1C#C       2.91267    1.418480    1.079740   2.0707   75.95 -0.2482  0.0035  0.2516  1116.2722  0.135144 -421.782958 -421.774557 -421.773613 -421.815795  32.141 -1709.467548 -1719.305634 -1728.788550 -1593.933101
84904    gdb_84905                  OC1C=CCOC1C#N       2.90906    1.432060    1.083400   5.5627   70.73 -0.2679 -0.0131  0.2548  1089.8676  0.124824 -437.888778 -437.880726 -437.879781 -437.921435  30.119 -1627.266379 -1636.434285 -1645.323578 -1517.996354
84905    gdb_84906                  CC1C=CCCC1C=O       2.53196    1.288170    0.995960   2.7337   84.51 -0.2439 -0.0210  0.2229  1254.9799  0.182952 -387.119984 -387.111009 -387.110065 -387.154044  33.838 -2056.945009 -2069.977743 -2081.832644 -1915.692106
84906    gdb_84907                  CC1C=CCCN1C=O       2.27713    1.507180    1.058890   3.7691   82.32 -0.2378  0.0118  0.2496  1189.4890  0.172457 -403.193450 -403.184853 -403.183909 -403.226904  32.590 -1954.441414 -1966.822166 -1978.084071 -1819.185614
84907    gdb_84908                  CC1C=CCOC1C=O       2.63854    1.448920    1.076780   3.6357   77.73 -0.2492 -0.0210  0.2282  1149.0022  0.158395 -423.036284 -423.027617 -423.026673 -423.069677  32.302 -1868.089273 -1879.537547 -1890.206455 -1739.532759
84908    gdb_84909                  CC1N=COCC1C=O       2.71560    1.321810    1.040080   2.1368   73.73 -0.2493 -0.0371  0.2122  1161.5922  0.147880 -439.104508 -439.095944 -439.094999 -439.138264  31.189 -1762.296276 -1772.920003 -1782.995287 -1640.344922
84909    gdb_84910                  OC1C=CCCC1C=O       2.59807    1.403140    1.026610   3.2323   76.88 -0.2468 -0.0148  0.2320  1173.5567  0.159433 -423.049655 -423.041051 -423.040106 -423.082991  32.492 -1876.479696 -1887.967503 -1898.635784 -1747.887414
84910    gdb_84911                  OC1C=CCOC1C=O       2.83299    1.373090    1.081840   4.0657   70.04 -0.2498 -0.0269  0.2229  1118.6250  0.135068 -458.964165 -458.955738 -458.954794 -458.997511  31.058 -1686.500719 -1696.321862 -1705.804778 -1571.029650
84911    gdb_84912                 CC1C=CCCC2CC12       2.04793    1.809930    1.196860   0.1499   90.44 -0.2325  0.0313  0.2638  1153.4636  0.208416 -351.153693 -351.145293 -351.144349 -351.186152  34.206 -2214.430943 -2229.602228 -2242.643120 -2059.058459
84912    gdb_84913                 CC1C=CCCC2OC12       2.37250    1.688270    1.152490   1.5451   84.03 -0.2392  0.0251  0.2644  1136.5573  0.184235 -387.084557 -387.076230 -387.075285 -387.117609  32.589 -2034.714248 -2048.153608 -2060.007881 -1892.828815
84913    gdb_84914                 CC1C=CCOC2CC12       2.14111    1.921350    1.301250   1.0890   83.44 -0.2341  0.0238  0.2579  1067.9794  0.184260 -387.073203 -387.065169 -387.064225 -387.105268  32.572 -2027.589511 -2041.212731 -2053.067631 -1885.084727
84914    gdb_84915                 CC1N=COCC2CC12       2.52231    1.675940    1.195000   2.0955   79.68 -0.2396  0.0234  0.2631  1092.2601  0.172674 -403.141001 -403.132861 -403.131917 -403.173635  31.795 -1921.529194 -1934.196719 -1945.458623 -1785.758837
84915    gdb_84916                 CC1N=COCC2NC12       2.59615    1.689600    1.194990   3.2641   76.85 -0.2338  0.0298  0.2636  1073.0849  0.161151 -419.181527 -419.173453 -419.172509 -419.214362  30.968 -1798.355453 -1810.175212 -1820.844120 -1669.088599
84916    gdb_84917                 CC1N=COCC2OC12       2.63870    1.705260    1.201350   2.8021   73.22 -0.2437  0.0208  0.2645  1053.2278  0.148289 -439.064270 -439.056220 -439.055276 -439.097396  30.224 -1737.046568 -1747.992835 -1758.068747 -1614.699884
84917    gdb_84918                 OC1C=CCCC2CC12       2.19923    1.822760    1.285950   1.4946   83.51 -0.2439  0.0093  0.2532  1073.0385  0.184802 -387.082517 -387.074324 -387.073380 -387.114722  33.017 -2033.434129 -2046.957576 -2058.812476 -1891.017197
84918    gdb_84919                 OC1C=CCCC2NC12       2.25658    1.848100    1.303360   2.9799   79.42 -0.2388  0.0165  0.2553  1042.3121  0.174079 -403.127832 -403.120155 -403.119211 -403.159562  31.417 -1913.265528 -1926.223589 -1937.485493 -1776.927903
84919    gdb_84920                 OC1C=CCCC2OC12       2.46284    1.667790    1.154030   1.9927   76.48 -0.2487  0.0132  0.2619  1090.3189  0.160802 -423.009884 -423.001860 -423.000916 -423.042568  31.305 -1851.523035 -1863.374798 -1874.043706 -1722.521618
84920    gdb_84921                 OC1C=CCCN2CC12       2.45034    1.647770    1.166200   2.2040   80.20 -0.2194  0.0171  0.2366  1100.8011  0.172481 -403.112356 -403.104166 -403.103222 -403.144902  32.382 -1903.554199 -1916.190348 -1927.452252 -1767.728621
84921    gdb_84922                 OC1C=CCOC2CC12       2.30843    1.926490    1.377770   2.3787   75.89 -0.2434  0.0088  0.2522   996.4343  0.161061 -423.002056 -422.994498 -422.993554 -423.033628  30.916 -1846.610895 -1858.755077 -1869.423985 -1716.911687
84922    gdb_84923                  CC1=CCCC=CC1O       2.27763    1.488050    1.032840   1.6268   86.79 -0.2366  0.0078  0.2444  1232.7949  0.183370 -387.097645 -387.088562 -387.087618 -387.131405  34.896 -2042.927086 -2055.892049 -2067.746949 -1901.485929
84923    gdb_84924                  CC1C=CCCC=C1C       2.16406    1.548700    1.079460   0.1138   93.38 -0.2262  0.0217  0.2479  1245.1445  0.206787 -351.171249 -351.161942 -351.160998 -351.204893  36.167 -2225.447491 -2240.049625 -2253.090517 -2070.818606
84924    gdb_84925                  CC1N=COCC=C1C       2.31187    1.625870    1.145740   1.7841   82.26 -0.2326  0.0091  0.2417  1143.9868  0.170997 -403.153617 -403.144561 -403.143617 -403.187384  33.767 -1929.445848 -1941.538574 -1952.800478 -1794.386458
84925    gdb_84926                  CC1C=CCCCC1=O       2.12957    1.593450    1.082260   2.7922   84.82 -0.2329 -0.0088  0.2241  1197.6788  0.183706 -387.123982 -387.115079 -387.114135 -387.158082  33.699 -2059.453790 -2072.531705 -2084.386605 -1918.225987
84926    gdb_84927                  CC1C=CCCNC1=O       2.43778    1.540880    1.077830   3.6572   81.28 -0.2329  0.0127  0.2456  1171.0155  0.172795 -403.196887 -403.188303 -403.187359 -403.229948  33.220 -1956.598162 -1968.987073 -1980.248977 -1821.095751
84927    gdb_84928                  CC1C=CCCOC1=N       2.14071    1.705540    1.180090   2.5137   82.15 -0.2485  0.0110  0.2595  1128.0224  0.172185 -403.159969 -403.151191 -403.150246 -403.194016  32.963 -1933.431785 -1945.698959 -1956.960235 -1798.548098
84928    gdb_84929                  CC1C=CCCOC1=O       2.45673    1.585350    1.098900   4.0990   77.40 -0.2485  0.0032  0.2517  1139.4933  0.160225 -423.070092 -423.061784 -423.060840 -423.102904  31.913 -1889.304097 -1900.977647 -1911.646555 -1760.383001
84929    gdb_84930                  CC1C=CCNCC1=O       2.17245    1.630480    1.098760   2.6703   81.94 -0.2187 -0.0138  0.2049  1162.6464  0.172407 -403.160657 -403.151876 -403.150932 -403.194461  33.165 -1933.863511 -1946.128802 -1957.390706 -1798.827340
84930    gdb_84931                  CC1C=CCOCC1=O       2.47955    1.537300    1.098960   2.2764   77.69 -0.2320 -0.0150  0.2170  1143.6773  0.159120 -423.045841 -423.037320 -423.036376 -423.079010  32.355 -1874.086376 -1885.626267 -1896.295175 -1745.389301
84931    gdb_84932                  CC1N=COCCC1=O       2.34709    1.621600    1.165220   2.2092   73.19 -0.2351 -0.0238  0.2112  1086.0354  0.148085 -439.107725 -439.099251 -439.098307 -439.141328  31.330 -1764.314972 -1774.995175 -1785.071087 -1642.267609
84932    gdb_84933                  CC1N=COCOC1=N       2.29423    1.728010    1.270900   2.7521   71.01 -0.2599  0.0049  0.2648  1032.0197  0.137469 -455.152169 -455.144074 -455.143130 -455.185076  30.111 -1643.599811 -1653.628660 -1663.111576 -1527.493075
84933    gdb_84934                  CC1N=COCOC1=O       2.59476    1.677920    1.130690   3.3727   66.09 -0.2642 -0.0105  0.2536  1052.4044  0.124938 -475.054966 -475.047068 -475.046124 -475.087640  29.265 -1594.874992 -1604.138907 -1613.028827 -1485.359611
84934    gdb_84935                  CN1C=CCCCC1=O       2.50825    1.553350    1.028600   2.9090   83.79 -0.2134  0.0034  0.2168  1186.9754  0.172947 -403.196103 -403.187416 -403.186472 -403.229675  32.586 -1956.106195 -1968.430472 -1979.692376 -1820.924441
84935    gdb_84936                  CN1C=CCCNC1=O       2.61257    1.578640    1.046880   2.8626   80.04 -0.2076  0.0181  0.2257  1153.7209  0.162023 -419.254975 -419.246378 -419.245433 -419.288522  32.054 -1844.444734 -1855.936306 -1866.604587 -1715.624666
84936    gdb_84937                  CN1C=CCCOC1=O       2.65430    1.622200    1.079010   3.9577   76.20 -0.2185  0.0083  0.2269  1116.0424  0.149089 -439.128183 -439.119777 -439.118833 -439.161602  30.953 -1777.152551 -1787.875425 -1797.951337 -1654.989727
84937    gdb_84938                  CN1C=CCOCC1=O       2.61620    1.592270    1.050560   3.4289   77.18 -0.2193 -0.0068  0.2125  1132.8444  0.148732 -439.109740 -439.101295 -439.100351 -439.143124  31.096 -1765.579403 -1776.277804 -1786.353716 -1643.394615
84938    gdb_84939                  CN1C=NCCNC1=O       2.63154    1.621540    1.058450   1.6458   75.76 -0.2360  0.0016  0.2376  1121.9628  0.150398 -435.311100 -435.302603 -435.301659 -435.344738  31.098 -1731.059505 -1741.724648 -1751.800560 -1608.673915
84939    gdb_84940                  CN1C=NCCOC1=N       2.64109    1.662980    1.082900   1.4375   77.61 -0.2294  0.0004  0.2299  1106.9088  0.149858 -435.278056 -435.269745 -435.268801 -435.311365  30.818 -1710.324098 -1721.105957 -1731.181869 -1587.732057
84940    gdb_84941                  CN1C=NCCOC1=O       2.65781    1.668480    1.092190   2.4210   71.95 -0.2499 -0.0095  0.2404  1084.6315  0.137664 -455.183681 -455.175485 -455.174540 -455.216900  29.831 -1663.373874 -1673.339345 -1682.821633 -1547.462922
84941    gdb_84942                  NC1C=CCCOC1=O       2.28054    1.701170    1.224040   3.9560   73.61 -0.2446 -0.0126  0.2319  1062.4988  0.149157 -439.099071 -439.090544 -439.089600 -439.132816  31.672 -1758.884509 -1769.531454 -1779.607366 -1636.926252
84942    gdb_84943                  OC1C=CCCCC1=O       2.06439    1.703030    1.321880   3.4252   76.66 -0.2319 -0.0237  0.2082  1064.4017  0.160212 -423.047778 -423.039297 -423.038353 -423.080647  32.567 -1875.301861 -1886.866852 -1897.535760 -1746.416533
84943    gdb_84944                  OC1C=CCCNC1=O       2.27166    1.681190    1.245810   4.2263   73.80 -0.2355 -0.0173  0.2182  1057.2618  0.149497 -439.107528 -439.099102 -439.098158 -439.140550  31.839 -1764.191353 -1774.901676 -1784.977588 -1641.779407
84944    gdb_84945                  OC1C=CCCOC1=N       2.12784    1.757990    1.240000   3.8265   74.60 -0.2578 -0.0117  0.2461  1065.6391  0.148677 -439.080603 -439.072132 -439.071188 -439.114211  31.709 -1747.295673 -1757.977759 -1768.053671 -1625.251448
84945    gdb_84946                  OC1C=CCCOC1=O       2.10470    1.796090    1.306540   3.6945   69.67 -0.2603 -0.0255  0.2348  1027.7340  0.136515 -458.978518 -458.970289 -458.969344 -459.011645  30.729 -1695.507355 -1705.452745 -1714.935034 -1579.898862
84946    gdb_84947                  OC1C=CCNCC1=O       2.06644    1.749030    1.328600   3.3882   73.33 -0.2127 -0.0292  0.1835  1038.7044  0.148717 -439.081584 -439.073057 -439.072113 -439.114763  32.146 -1747.911259 -1758.558204 -1768.634116 -1625.597833
84947    gdb_84948                  OC1C=CCOCC1=O       2.13024    1.757360    1.318140   3.8464   69.86 -0.2318 -0.0359  0.1958  1020.8332  0.135871 -458.955158 -458.946779 -458.945835 -458.988213  31.193 -1680.848745 -1690.700009 -1700.182925 -1565.195071
84948    gdb_84949                  CC1C=CCCCC=C1       1.94013    1.657620    1.181500   0.3444   92.70 -0.2347  0.0221  0.2569  1199.9962  0.207762 -351.154633 -351.145528 -351.144584 -351.188436  35.280 -2215.020801 -2229.749693 -2242.790585 -2060.491690
84949    gdb_84950                  CC1C=CCCOC=N1       2.77172    1.464300    1.088030   1.9272   82.24 -0.2415  0.0051  0.2466  1167.5548  0.171806 -403.144238 -403.135738 -403.134794 -403.177411  32.695 -1923.560441 -1936.002062 -1947.263966 -1788.128311
84950    gdb_84951                  CC1C=CCOCC=C1       1.99844    1.771000    1.277400   1.0156   86.15 -0.2350  0.0114  0.2464  1115.8721  0.183695 -387.078368 -387.069654 -387.068709 -387.112257  33.482 -2030.830595 -2044.027109 -2055.881381 -1889.470387
84951    gdb_84952                  OC1C=CCCCC=C1       1.97959    1.825390    1.275640   1.2065   84.87 -0.2268 -0.0079  0.2189  1101.6736  0.184510 -387.083366 -387.074888 -387.073944 -387.115794  33.890 -2033.966885 -2047.311491 -2059.166391 -1891.689886
84952    gdb_84953                  OC1C=CCOCC=C1       2.07598    1.867020    1.315540   1.8597   77.78 -0.2396 -0.0228  0.2168  1042.2743  0.160350 -422.995637 -422.987390 -422.986445 -423.027967  32.366 -1842.582915 -1854.294743 -1864.963023 -1713.359359
84953    gdb_84954              CC1C(O)CC(=O)C1=O       2.24849    1.671140    1.134030   5.1194   68.82 -0.2298 -0.0838  0.1460  1088.3742  0.134215 -459.000256 -458.991455 -458.990510 -459.033827  32.487 -1709.148146 -1718.734601 -1728.216889 -1593.818267
84954    gdb_84955              CC1CC(=O)C(=N)N1C       2.22678    1.664150    1.055140   4.4014   79.46 -0.2226 -0.0544  0.1682  1163.2414  0.159310 -419.250696 -419.241458 -419.240514 -419.285331  33.533 -1841.759623 -1852.848962 -1863.517870 -1713.622285
84955    gdb_84956              CC1CC(=O)C(=O)C1C       2.15491    1.638140    1.102880   4.5847   75.36 -0.2281 -0.0846  0.1435  1147.1064  0.157829 -423.073974 -423.064928 -423.063984 -423.107727  33.756 -1891.740087 -1902.950535 -1913.619443 -1763.409477
84956    gdb_84957              CC1CC(=O)C(=O)C1O       2.23649    1.651950    1.137390   3.0861   68.40 -0.2421 -0.0982  0.1439  1084.6716  0.134366 -458.998680 -458.989991 -458.989047 -459.032033  32.294 -1708.159192 -1717.815928 -1727.298844 -1592.692516
84957    gdb_84958              CC1CC(=O)C(=O)N1C       2.29620    1.627360    1.010210   5.9354   74.74 -0.2337 -0.0603  0.1734  1168.9636  0.147148 -439.147672 -439.138651 -439.137706 -439.182114  32.600 -1789.382074 -1799.719030 -1809.794314 -1667.861191
84958    gdb_84959              CC1N(C)CC(=O)C1=O       2.01073    1.664970    1.208830   3.7716   72.35 -0.2109 -0.0927  0.1182  1107.7554  0.145873 -439.100204 -439.091100 -439.090156 -439.134456  33.080 -1759.595477 -1769.880349 -1779.956261 -1637.955367
84959    gdb_84960              CC1NC(=N)C(=O)C1C       2.22944    1.662740    1.082170   4.3089   78.02 -0.2337 -0.0558  0.1779  1149.4791  0.159867 -419.252552 -419.243612 -419.242668 -419.286088  33.769 -1842.924280 -1854.200616 -1864.869524 -1714.097309
84960    gdb_84961              CC1NC(=N)C(=O)C1O       2.30362    1.685780    1.121760   2.5787   71.06 -0.2419 -0.0696  0.1722  1084.9328  0.136289 -455.176004 -455.167370 -455.166426 -455.209188  32.418 -1658.556488 -1668.247109 -1677.730025 -1542.623572
84961    gdb_84962              CC1NC(=O)C(=O)C1C       2.24294    1.642050    1.065340   5.8292   72.99 -0.2313 -0.0599  0.1714  1141.8292  0.147527 -439.148357 -439.139528 -439.138584 -439.181943  32.895 -1789.811918 -1800.269355 -1810.345267 -1667.753887
84962    gdb_84963              CC1NC(=O)C(=O)C1O       2.32593    1.661010    1.109400   4.2319   66.03 -0.2443 -0.0739  0.1704  1074.7506  0.124012 -475.072361 -475.063876 -475.062932 -475.105507  31.450 -1605.790511 -1614.686079 -1623.575999 -1496.571314
84963    gdb_84964              CC1OC(=N)C(=O)C1C       2.23351    1.695570    1.099300   4.6585   74.27 -0.2531 -0.0648  0.1884  1124.6563  0.146975 -439.125170 -439.116378 -439.115434 -439.158730  32.677 -1775.261867 -1785.742522 -1795.818434 -1653.187521
84964    gdb_84965              CC1OC(=N)C(=O)C1O       2.31555    1.716340    1.142480   3.0121   67.35 -0.2677 -0.0793  0.1884  1058.9298  0.123415 -475.048339 -475.039898 -475.038954 -475.081466  31.239 -1590.716490 -1599.639668 -1608.529588 -1481.485371
84965    gdb_84966              CC1OC(=O)C(=O)C1C       2.24809    1.686250    1.095480   5.3357   68.69 -0.2507 -0.0791  0.1715  1108.9918  0.134810 -459.023389 -459.014713 -459.013769 -459.056910  31.792 -1723.664312 -1733.329205 -1742.812121 -1608.303057
84966    gdb_84967              CC1OC(=O)C(=O)C1O       2.33094    1.703480    1.138170   3.5211   61.83 -0.2640 -0.0935  0.1704  1043.8025  0.111170 -494.945411 -494.937046 -494.936101 -494.978544  30.427 -1538.399182 -1546.481498 -1554.777794 -1435.909392
84967    gdb_84968              OC1CC(=O)C(=O)C1O       2.55254    1.482310    1.076570   2.7368   61.67 -0.2405 -0.1014  0.1390  1078.3413  0.111119 -494.919918 -494.911490 -494.910545 -494.953216  31.082 -1522.402095 -1530.444878 -1538.741174 -1420.015844
84968    gdb_84969             CC1CC(=O)C(=O)C=C1       2.91575    1.335490    0.961190   5.5664   77.05 -0.2340 -0.0854  0.1486  1200.7115  0.135673 -421.873073 -421.864781 -421.863836 -421.906318  30.895 -1766.015521 -1775.922006 -1785.404295 -1650.737098
84969    gdb_84970             CC1NC(=N)C(=O)C=C1       2.91755    1.418770    1.000050   5.3389   79.82 -0.2294 -0.0736  0.1557  1165.1009  0.137496 -418.050080 -418.041872 -418.040928 -418.083374  30.928 -1716.213897 -1726.172465 -1735.655381 -1600.606032
84970    gdb_84971             CC1NC(=O)C(=O)C=C1       2.81259    1.448530    1.015020   6.8144   74.84 -0.2396 -0.0763  0.1633  1139.9793  0.125078 -437.944964 -437.936875 -437.935931 -437.978092  30.111 -1662.523600 -1671.668288 -1680.558208 -1553.549132
84971    gdb_84972             CC1OC(=N)C(=O)C=C1       2.93051    1.466610    1.024020   5.1833   75.52 -0.2577 -0.0842  0.1736  1130.2390  0.124570 -437.920227 -437.912148 -437.911204 -437.953730  29.827 -1647.000909 -1656.151873 -1665.041793 -1538.261757
84972    gdb_84973             OC1CC(=O)C(=O)C=C1       2.95788    1.346730    0.964620   5.4997   69.64 -0.2396 -0.0900  0.1496  1145.2052  0.111907 -457.794174 -457.786067 -457.785122 -457.827280  29.819 -1580.172456 -1588.417297 -1596.713593 -1477.921747
84973    gdb_84974             CC1CC(=O)C(=C1)C#C       2.87490    1.229890    0.907940   3.5561   86.19 -0.2412 -0.0553  0.1859  1275.7591  0.134541 -384.703935 -384.695186 -384.694242 -384.737791  32.556 -1796.555757 -1806.176097 -1815.659013 -1681.916765
84974    gdb_84975             CC1CC(=O)C(=C1)C#N       2.84361    1.240680    0.910540   6.5001   79.46 -0.2629 -0.0787  0.1841  1248.5352  0.124311 -400.807523 -400.799148 -400.798204 -400.841182  30.418 -1712.953988 -1721.919837 -1730.809757 -1604.568751
84975    gdb_84976             CC1NC(=O)C(=C1)C#C       2.97950    1.262470    0.935240   4.2846   82.40 -0.2461 -0.0466  0.1996  1229.9957  0.123533 -400.772190 -400.763549 -400.762605 -400.805601  32.172 -1690.782212 -1699.581144 -1708.471064 -1582.241353
84976    gdb_84977             CC1NC(=O)C(=C1)C#N       2.94897    1.273270    0.938030   7.3634   75.76 -0.2675 -0.0718  0.1957  1202.9523  0.113347 -416.875332 -416.867095 -416.866151 -416.908463  29.994 -1606.900574 -1615.063839 -1623.360763 -1504.561387
84977    gdb_84978             CC1OC(=N)C(=C1)C#C       3.04467    1.271930    0.948610   3.3709   83.70 -0.2422 -0.0487  0.1935  1218.9769  0.123487 -400.748268 -400.739898 -400.738954 -400.781222  31.544 -1675.770942 -1684.739928 -1693.629848 -1566.943311
84978    gdb_84979             CC1OC(=N)C(=C1)C#N       3.02192    1.281590    0.951590   6.1548   77.32 -0.2682 -0.0736  0.1946  1191.7836  0.113184 -416.851061 -416.843053 -416.842109 -416.883840  29.453 -1591.670303 -1599.977268 -1608.274192 -1489.110232
84979    gdb_84980             CC1OC(=O)C(=C1)C#C       3.08681    1.272280    0.952890   4.5873   78.30 -0.2592 -0.0606  0.1986  1199.3327  0.111358 -420.650602 -420.642384 -420.641439 -420.683475  30.553 -1626.755587 -1634.931401 -1643.227698 -1524.614692
84980    gdb_84981             CC1OC(=O)C(=C1)C#N       3.05418    1.282570    0.955260   6.5196   71.83 -0.2929 -0.0865  0.2065  1172.8954  0.101073 -436.752108 -436.744255 -436.743311 -436.784803  28.441 -1541.847344 -1549.363019 -1557.066947 -1445.972126
84981    gdb_84982             OC1CC(=O)C(=C1)C#C       2.96588    1.225020    0.902990   3.8406   78.60 -0.2466 -0.0626  0.1840  1227.4551  0.110932 -420.624369 -420.615878 -420.614934 -420.657831  31.365 -1610.294143 -1618.298648 -1626.595572 -1508.522851
84982    gdb_84983             OC1CC(=O)C(=C1)C#N       2.93723    1.234380    0.904580   6.1838   72.00 -0.2686 -0.0863  0.1823  1201.2576  0.100634 -436.726970 -436.718844 -436.717900 -436.760241  29.268 -1526.073023 -1533.417388 -1541.121316 -1430.559250
84983    gdb_84984               CC1(C)CC(O)CC1=O       2.43535    1.310470    1.074690   2.0789   78.21 -0.2353 -0.0164  0.2188  1222.5033  0.180885 -424.266901 -424.257274 -424.256330 -424.300977  36.687 -2012.460896 -2025.083867 -2036.938767 -1870.962009
84984    gdb_84985               CC1(O)CC(O)CC1=O       2.31907    1.516370    1.239260   2.8411   70.86 -0.2409 -0.0277  0.2132  1089.2916  0.157486 -460.195538 -460.186335 -460.185391 -460.229510  35.169 -1831.346738 -1842.458040 -1853.126948 -1702.897529
84985    gdb_84986             CC1CC(=O)C(C)(C)C1       2.41271    1.300020    1.067600   2.6796   85.47 -0.2318 -0.0116  0.2202  1279.9358  0.204408 -388.343937 -388.334046 -388.333101 -388.378204  37.886 -2197.134912 -2211.369954 -2224.410218 -2042.640941
84986    gdb_84987             CC1CC(=O)C(C)(C)O1       2.24116    1.505910    1.251210   1.7167   78.32 -0.2410 -0.0224  0.2186  1147.1642  0.179919 -424.268866 -424.259072 -424.258128 -424.303388  36.647 -2013.693951 -2026.212128 -2038.067028 -1872.474933
84987    gdb_84988             CC1CC(=O)C(C)(O)C1       2.47685    1.320320    1.086210   2.6116   78.27 -0.2430 -0.0258  0.2172  1225.0547  0.180914 -424.271683 -424.262149 -424.261205 -424.305682  36.521 -2015.461644 -2028.142973 -2039.997874 -1873.914439
84988    gdb_84989             CC1CC(C)(C)C(=N)O1       2.32573    1.463490    1.196880   2.9670   82.88 -0.2509  0.0354  0.2863  1182.6218  0.193855 -404.390442 -404.380828 -404.379884 -404.424533  36.680 -2077.713047 -2091.232728 -2103.680624 -1929.486009
84989    gdb_84990             CC1CC(C)(C)C(=O)N1       2.32661    1.430090    1.179130   3.6416   82.21 -0.2345  0.0399  0.2744  1193.2165  0.194150 -404.415469 -404.405748 -404.404804 -404.449642  37.015 -2093.417715 -2106.870253 -2119.318149 -1945.242132
84990    gdb_84991             CC1CC(C)(C)C(=O)O1       2.34939    1.462320    1.203250   4.1572   77.88 -0.2583  0.0194  0.2777  1163.5426  0.181728 -424.293203 -424.283726 -424.282782 -424.327183  35.712 -2028.965638 -2041.682735 -2053.537635 -1887.406510
84991    gdb_84992             CC1CC(C)(O)C(=N)O1       2.36589    1.548750    1.249080   1.8497   76.08 -0.2584  0.0220  0.2803  1112.4688  0.170492 -440.320780 -440.311621 -440.310677 -440.354174  35.289 -1897.666282 -1909.693747 -1920.955651 -1762.116808
84992    gdb_84993             CC1CC(C)(O)C(=O)N1       2.50100    1.370840    1.126790   3.7459   75.55 -0.2452  0.0280  0.2732  1181.8154  0.170561 -440.346167 -440.336867 -440.335923 -440.379743  35.659 -1913.596853 -1925.535839 -1936.797743 -1778.161586
84993    gdb_84994             CC1CC(C)(O)C(=O)O1       2.38699    1.547500    1.251170   3.1112   71.16 -0.2580  0.0063  0.2643  1095.3078  0.158257 -460.221432 -460.212377 -460.211433 -460.254806  34.366 -1847.595456 -1858.799630 -1869.468538 -1718.770996
84994    gdb_84995             CC1OC(=N)C(C)(C)O1       2.41646    1.483870    1.193280   1.8612   76.51 -0.2636  0.0261  0.2897  1151.4374  0.169178 -440.324643 -440.315175 -440.314231 -440.358537  35.481 -1900.090349 -1911.923914 -1923.185818 -1764.854630
84995    gdb_84996             CC1OC(=O)C(C)(C)O1       2.43045    1.487780    1.201750   2.9130   71.62 -0.2652  0.0084  0.2736  1130.9347  0.156975 -460.225989 -460.216629 -460.215684 -460.259872  34.545 -1850.455015 -1861.467798 -1872.136078 -1721.949957
84996    gdb_84997               CC1(CN(CC1=O)C)C       2.46032    1.363700    1.108690   2.6012   83.05 -0.2215 -0.0155  0.2061  1227.9893  0.192722 -404.377060 -404.367316 -404.366371 -404.411066  36.804 -2069.315722 -2082.753827 -2095.201095 -1921.035345
84997    gdb_84998             CN1CC(=O)C(C)(O)C1       2.52869    1.380060    1.110790   1.9780   76.17 -0.2197 -0.0274  0.1923  1187.1170  0.168962 -440.300661 -440.291171 -440.290227 -440.334700  35.582 -1885.041429 -1896.861188 -1908.123092 -1749.896698
84998    gdb_84999              CC1=C(C)C(=O)CC1O       2.26006    1.534510    0.962670   3.1834   80.77 -0.2330 -0.0369  0.1961  1226.7567  0.157256 -423.078371 -423.068577 -423.067633 -423.113563  35.115 -1894.499244 -1905.240316 -1915.909224 -1767.071619
84999    gdb_85000              CC1=C(N)C(O)CC1=O       2.29862    1.547130    0.971790   4.4268   78.33 -0.2182 -0.0178  0.2004  1193.1346  0.147386 -439.139322 -439.130012 -439.129068 -439.173618  34.461 -1784.142374 -1794.297980 -1804.373892 -1662.529875
85000    gdb_85001              CC1CC(=O)C(C)=C1C       2.16700    1.541840    0.967300   3.7470   87.72 -0.2292 -0.0318  0.1974  1272.9358  0.180816 -387.154982 -387.144898 -387.143954 -387.191108  36.263 -2078.906569 -2091.243396 -2103.098296 -1938.950099
85001    gdb_85002              CC1CC(=O)C(C)=C1N       2.18427    1.575570    0.984580   5.5939   85.36 -0.2104 -0.0068  0.2036  1234.2812  0.170463 -403.214053 -403.204276 -403.203332 -403.248832  36.121 -1967.369982 -1979.010274 -1990.272178 -1832.945631
85002    gdb_85003              CC1NC(=O)C(C)=C1C       2.17410    1.607820    0.993130   4.2304   83.59 -0.2356 -0.0124  0.2232  1233.1848  0.169681 -403.223438 -403.213371 -403.212426 -403.258943  36.029 -1973.259154 -1984.717468 -1995.978745 -1839.290375
85003    gdb_85004              CC1NC(=O)C(C)=C1N       2.16998    1.654360    1.015010   5.5456   80.76 -0.2102  0.0035  0.2137  1192.7094  0.159401 -419.276053 -419.266481 -419.265537 -419.310031  35.629 -1857.671369 -1868.551120 -1879.220028 -1729.121757
85004    gdb_85005              CC1OC(=N)C(C)=C1C       2.15234    1.657150    1.005880   3.5270   85.82 -0.2333 -0.0150  0.2183  1226.2454  0.169862 -403.201580 -403.191933 -403.190989 -403.235919  35.329 -1959.543062 -1971.264930 -1982.526834 -1824.842608
85005    gdb_85006              CC1OC(=N)C(C)=C1N       2.18025    1.680210    1.015440   4.8282   83.05 -0.2060  0.0045  0.2105  1193.5572  0.159195 -419.253559 -419.244109 -419.243165 -419.287641  35.142 -1843.556181 -1854.512488 -1865.181396 -1715.071831
85006    gdb_85007              CC1OC(=O)C(C)=C1C       2.16154    1.659410    1.008900   4.9794   79.72 -0.2595 -0.0281  0.2315  1205.6290  0.157690 -423.103977 -423.094432 -423.093488 -423.138420  34.355 -1910.567240 -1921.464561 -1932.133469 -1782.669610
85007    gdb_85008              CC1OC(=O)C(C)=C1N       2.18862    1.686520    1.020090   6.4375   76.97 -0.2227 -0.0078  0.2149  1171.5418  0.146972 -439.158300 -439.148931 -439.147987 -439.192426  34.275 -1796.051240 -1806.169822 -1816.245734 -1674.332064
85008    gdb_85009              CC1C(=O)CC(O)C1=O       2.41782    1.529700    0.994810   1.3942   68.61 -0.2519 -0.0512  0.2007  1154.5400  0.133851 -459.012808 -459.003923 -459.002979 -459.046780  32.485 -1717.024639 -1726.558383 -1736.041299 -1601.946391
85009    gdb_85010              CC1C(=O)CN(C)C1=O       2.41093    1.563760    0.997660   2.2953   73.70 -0.2444 -0.0347  0.2097  1177.9139  0.146726 -439.155047 -439.145836 -439.144892 -439.189484  32.757 -1794.009953 -1804.227682 -1814.303594 -1672.485933
85010    gdb_85011              CC1CC(=N)N(C)C1=O       2.40226    1.595630    1.007120   0.2391   78.80 -0.2534 -0.0036  0.2497  1188.2779  0.160142 -419.279839 -419.270804 -419.269859 -419.313876  33.137 -1860.047118 -1871.263841 -1881.932121 -1731.534529
85011    gdb_85012              CC1CC(=O)C(C)C1=O       2.33257    1.517090    0.980480   2.0251   75.58 -0.2394 -0.0397  0.1997  1215.1579  0.157174 -423.088984 -423.079579 -423.078634 -423.123753  34.068 -1901.158997 -1912.144170 -1922.812450 -1773.465936
85012    gdb_85013              CC1CC(=O)C(O)C1=O       2.41444    1.533020    1.019050   3.7302   68.95 -0.2459 -0.0537  0.1922  1149.9078  0.133927 -459.006896 -458.998053 -458.997109 -459.040843  32.423 -1713.314806 -1722.874905 -1732.357821 -1598.220870
85013    gdb_85014              CC1CC(=O)N(C)C1=N       2.40330    1.588990    1.007520   0.6064   78.53 -0.2532 -0.0032  0.2500  1186.3128  0.160115 -419.279823 -419.270795 -419.269851 -419.314053  33.131 -1860.037077 -1871.258193 -1881.927101 -1731.645598
85014    gdb_85015              CC1CC(=O)N(C)C1=O       2.39165    1.608140    1.017370   1.5096   73.72 -0.2556 -0.0154  0.2402  1164.0456  0.147687 -439.183324 -439.174184 -439.173240 -439.218276  32.346 -1811.754025 -1822.016307 -1832.092219 -1690.553172
85015    gdb_85016              CC1NC(=N)C(O)C1=O       2.37868    1.616730    1.048960   4.9593   70.83 -0.2419 -0.0342  0.2077  1126.3898  0.135392 -455.174247 -455.165420 -455.164476 -455.207911  32.802 -1657.453954 -1667.023467 -1676.506383 -1541.822243
85016    gdb_85017              CC1NC(=N)N(C)C1=O       2.32696    1.712590    1.071110   3.0120   75.72 -0.2389  0.0036  0.2425  1130.3232  0.148706 -435.336225 -435.327166 -435.326222 -435.370035  33.021 -1746.825669 -1757.138152 -1767.214064 -1624.548010
85017    gdb_85018              CC1NC(=O)C(C)C1=O       2.27136    1.607820    1.038140   2.5025   72.75 -0.2442 -0.0351  0.2091  1159.4311  0.146732 -439.160743 -439.151550 -439.150606 -439.195191  33.291 -1797.584244 -1807.813268 -1817.889180 -1676.067126
85018    gdb_85019              CC1NC(=O)C(O)C1=O       2.39998    1.611890    1.041940   3.9946   65.97 -0.2537 -0.0406  0.2131  1111.4468  0.123328 -475.077607 -475.068943 -475.067999 -475.111138  31.749 -1609.082423 -1617.865667 -1626.755587 -1500.104818
85019    gdb_85020              CC1NC(=O)N(C)C1=N       2.33295    1.699780    1.062880   1.0731   74.88 -0.2425  0.0085  0.2510  1133.2918  0.148685 -435.341336 -435.332256 -435.331312 -435.375224  33.000 -1750.032867 -1760.332172 -1770.408084 -1627.804154
85020    gdb_85021              CC1NC(=O)N(C)C1=O       2.39986    1.675350    1.045780   2.1128   70.33 -0.2602 -0.0056  0.2546  1125.1993  0.136300 -455.244731 -455.235604 -455.234660 -455.279266  32.154 -1701.683299 -1711.064558 -1720.547474 -1586.598148
85021    gdb_85022              CC1OC(=N)C(C)C1=O       2.22989    1.668360    1.055200   1.5695   73.60 -0.2554 -0.0399  0.2155  1150.4048  0.146412 -439.134622 -439.125563 -439.124619 -439.168924  32.921 -1781.193082 -1791.506192 -1801.582104 -1659.584347
85022    gdb_85023              CC1OC(=N)C(O)C1=O       2.35855    1.664400    1.057500   3.1704   66.82 -0.2555 -0.0458  0.2096  1103.5152  0.122847 -475.051586 -475.042972 -475.042028 -475.085112  31.532 -1592.754011 -1601.568630 -1610.458550 -1483.773268
85023    gdb_85024              CC1OC(=N)N(C)C1=N       2.33680    1.732940    1.063950   0.4525   76.66 -0.2391  0.0081  0.2471  1133.1620  0.148346 -435.313656 -435.304700 -435.303756 -435.347540  32.592 -1732.663418 -1743.040534 -1753.116446 -1610.432195
85024    gdb_85025              CC1OC(=N)N(C)C1=O       2.34861    1.741040    1.069960   1.2948   72.00 -0.2564 -0.0058  0.2506  1112.9964  0.136255 -455.217282 -455.208467 -455.207523 -455.251022  31.620 -1684.458804 -1694.035847 -1703.518763 -1568.874784
85025    gdb_85026              CC1OC(=O)C(C)C1=O       2.24975    1.666480    1.053720   1.9402   68.62 -0.2580 -0.0468  0.2112  1132.5100  0.134172 -459.036218 -459.027260 -459.026316 -459.070456  32.023 -1731.714624 -1741.202561 -1750.685477 -1616.803294
85026    gdb_85027              CC1OC(=O)C(O)C1=O       2.37699    1.663630    1.055480   2.4736   62.02 -0.2650 -0.0542  0.2108  1086.5368  0.110635 -494.951247 -494.942758 -494.941814 -494.984668  30.608 -1542.061324 -1550.065829 -1558.362753 -1439.752257
85027    gdb_85028              CC1OC(=O)N(C)C1=N       2.34898    1.736390    1.068820   2.2652   71.06 -0.2618 -0.0032  0.2587  1112.3069  0.136452 -455.219639 -455.210930 -455.209985 -455.253187  31.411 -1685.937843 -1695.581401 -1705.063690 -1570.233341
85028    gdb_85029              CC1OC(=O)N(C)C1=O       2.35639    1.745930    1.073930   1.4841   66.47 -0.2740 -0.0175  0.2565  1092.8605  0.124130 -475.122006 -475.113281 -475.112337 -475.155992  30.556 -1636.943195 -1645.688161 -1654.578081 -1528.251106
85029    gdb_85030              CN1C(=N)C(O)CC1=O       2.49506    1.594600    1.010470   2.0615   71.46 -0.2617 -0.0133  0.2484  1133.8969  0.136635 -455.203692 -455.195052 -455.194108 -455.237238  31.718 -1675.930957 -1685.617813 -1695.100729 -1560.225200
85030    gdb_85031              CN1C(=N)CC(O)C1=O       2.47219    1.610380    1.012900   1.8408   71.64 -0.2615 -0.0138  0.2476  1134.5116  0.136645 -455.201733 -455.193069 -455.192125 -455.235245  31.738 -1674.701667 -1684.373463 -1693.856379 -1558.974574
85031    gdb_85032              CN1C(=O)CC(N)C1=O       2.44464    1.599010    1.012250   0.6177   70.24 -0.2483 -0.0205  0.2278  1140.2730  0.136967 -455.225183 -455.216202 -455.215258 -455.259810  31.839 -1689.416753 -1698.889629 -1708.372545 -1574.389333
85032    gdb_85033              CN1C(=O)CC(O)C1=O       2.49047    1.610000    1.018270   0.8189   66.72 -0.2626 -0.0260  0.2366  1113.3702  0.124165 -475.104839 -475.096090 -475.095145 -475.139199  30.943 -1626.170748 -1634.900653 -1643.789946 -1517.713348
85033    gdb_85034              CN1CC(=N)N(C)C1=O       2.54437    1.618340    1.008030   0.7420   76.31 -0.2352  0.0083  0.2435  1162.6612  0.148505 -435.335108 -435.325849 -435.324904 -435.369505  32.464 -1746.124741 -1756.311722 -1766.387007 -1624.215430
85034    gdb_85035              CN1CC(=O)C(O)C1=N       2.49635    1.581950    1.016780   2.6347   71.52 -0.2283 -0.0452  0.1831  1137.7897  0.135245 -455.169166 -455.160137 -455.159193 -455.203196  32.372 -1654.265581 -1663.708337 -1673.191253 -1538.863539
85035    gdb_85036              CN1CC(=O)C(O)C1=O       2.52238    1.573120    1.010680   4.2109   67.12 -0.2519 -0.0486  0.2034  1125.9449  0.123117 -475.069915 -475.061106 -475.060162 -475.103655  31.376 -1604.255624 -1612.947879 -1621.837799 -1495.409168
85036    gdb_85037              CN1CC(=O)N(C)C1=N       2.55726    1.605920    1.005740   0.6839   76.32 -0.2253  0.0015  0.2268  1161.9402  0.148173 -435.328103 -435.318771 -435.317827 -435.362814  32.688 -1741.729041 -1751.870214 -1761.946126 -1620.016767
85037    gdb_85038              CN1CC(=O)N(C1=O)C       2.57554    1.610840    1.009910   2.1399   71.33 -0.2511 -0.0052  0.2459  1143.0258  0.136203 -455.238380 -455.229127 -455.228183 -455.273333  31.599 -1697.697989 -1707.000183 -1716.483099 -1582.875137
85038    gdb_85039              OC1CC(=O)C(O)C1=O       2.51823    1.535820    1.030380   2.3890   61.96 -0.2616 -0.0651  0.1965  1092.9746  0.110455 -494.930004 -494.921630 -494.920686 -494.963246  30.906 -1528.731151 -1536.807819 -1545.104743 -1426.309759
85039    gdb_85040               CC1C(C)C(=O)CN1C       2.24195    1.526800    1.021050   2.8109   82.81 -0.2218 -0.0156  0.2062  1239.4616  0.193213 -404.375111 -404.365493 -404.364549 -404.409190  36.378 -2068.092706 -2081.609878 -2094.057774 -1919.858138
85040    gdb_85041               CC1C(O)C(=O)CN1C       2.25243    1.504900    1.141080   2.3973   75.12 -0.2157 -0.0316  0.1841  1158.0013  0.169443 -440.296178 -440.286655 -440.285711 -440.331099  35.137 -1882.228306 -1894.027357 -1905.289261 -1747.637038
85041    gdb_85042               CC1C(O)C(O)CC1=O       2.24108    1.580810    1.178840   1.0875   70.36 -0.2445 -0.0314  0.2132  1098.2605  0.158289 -460.191484 -460.182361 -460.181417 -460.225452  34.481 -1828.802817 -1839.964320 -1850.633228 -1700.351097
85042    gdb_85043               CC1C(O)CC(=O)C1C       2.37433    1.418880    1.035450   2.3117   77.87 -0.2354 -0.0152  0.2202  1214.2465  0.181403 -424.264615 -424.255072 -424.254128 -424.298601  36.249 -2011.026410 -2023.702092 -2035.556992 -1869.471048
85043    gdb_85044               CC1C(O)CC(=O)C1O       2.48204    1.434110    1.084080   3.0857   70.78 -0.2523 -0.0297  0.2226  1142.7581  0.157993 -460.190078 -460.180921 -460.179977 -460.223643  34.710 -1827.920539 -1839.060707 -1849.729615 -1699.215933
85044    gdb_85045               CC1C(O)CC(=O)N1C       2.18780    1.655810    1.083150   2.8755   75.96 -0.2403  0.0262  0.2665  1157.5307  0.170877 -440.336503 -440.327163 -440.326219 -440.370337  34.882 -1907.532606 -1919.446492 -1930.708396 -1772.259236
85045    gdb_85046               CC1CC(=O)C(C)C1C       2.33199    1.399160    1.023280   2.8450   85.02 -0.2319 -0.0104  0.2215  1273.4340  0.204856 -388.340162 -388.330358 -388.329414 -388.374378  37.476 -2194.766066 -2209.055701 -2222.096593 -2040.240092
85046    gdb_85047               CC1CC(=O)C(C)C1O       2.43889    1.427820    1.047510   2.8687   78.37 -0.2336 -0.0113  0.2223  1216.4551  0.181315 -424.269322 -424.259743 -424.258799 -424.303401  36.202 -2013.980095 -2026.633187 -2038.488087 -1872.483091
85047    gdb_85048               CC1CC(=O)C(C)N1C       2.25607    1.502680    0.977340   2.7464   83.21 -0.2224 -0.0151  0.2072  1269.4103  0.192752 -404.380590 -404.370836 -404.369892 -404.414969  36.642 -2071.530828 -2084.962658 -2097.410554 -1923.484512
85048    gdb_85049               CC1CC(=O)C(O)C1C       2.44175    1.413630    1.070680   2.7451   77.76 -0.2506 -0.0260  0.2246  1200.5684  0.181633 -424.266868 -424.257518 -424.256574 -424.300537  35.836 -2012.440188 -2025.236979 -2037.091879 -1870.685905
85049    gdb_85050               CC1CC(=O)C(O)C1O       2.57349    1.457120    1.105810   2.0550   71.02 -0.2556 -0.0305  0.2251  1137.3868  0.158682 -460.197835 -460.189004 -460.188060 -460.231093  33.877 -1832.788127 -1844.132862 -1854.801770 -1703.890875
85050    gdb_85051               CC1CC(=O)N(C)C1C       2.40940    1.432780    1.018170   3.7937   83.03 -0.2318  0.0396  0.2713  1252.2630  0.194526 -404.410813 -404.401178 -404.400234 -404.444873  36.176 -2090.496033 -2104.002536 -2116.450433 -1942.249542
85051    gdb_85052               CC1NC(=O)C(C)C1C       2.32811    1.480500    1.043810   3.7792   82.26 -0.2339  0.0372  0.2711  1233.1120  0.194719 -404.412438 -404.402946 -404.402002 -404.446176  36.528 -2091.515735 -2105.111972 -2117.559868 -1943.067186
85052    gdb_85053               CC1NC(=O)C(C)C1O       2.25372    1.546380    1.141050   4.3849   75.08 -0.2368  0.0349  0.2717  1140.9968  0.170925 -440.335893 -440.326402 -440.325458 -440.369973  35.499 -1907.149826 -1918.968958 -1930.230862 -1772.030823
85053    gdb_85054               CC1NC(=O)C(O)C1C       2.31783    1.535570    1.181130   2.8579   75.04 -0.2380  0.0219  0.2599  1128.5030  0.171537 -440.337118 -440.327948 -440.327004 -440.370619  34.980 -1907.918524 -1919.939087 -1931.200991 -1772.436194
85054    gdb_85055               CC1NC(=O)C(O)C1O       2.36585    1.571730    1.193660   1.6390   67.77 -0.2464  0.0110  0.2574  1074.5248  0.148116 -476.264108 -476.255219 -476.254275 -476.297500  33.629 -1725.770859 -1736.190019 -1746.265931 -1603.335068
85055    gdb_85056               CC1NC(=O)N(C)C1C       2.19308    1.673150    1.074970   3.9958   79.40 -0.2306  0.0595  0.2902  1182.6265  0.183423 -420.470543 -420.461103 -420.460159 -420.504317  35.507 -1979.372974 -1992.112662 -2003.967562 -1837.324389
85056    gdb_85057               CC1OC(=N)C(C)C1C       2.19770    1.541990    1.147210   3.2091   82.67 -0.2500  0.0331  0.2831  1188.1357  0.194482 -404.386260 -404.376778 -404.375834 -404.420109  36.256 -2075.088804 -2088.691317 -2101.139213 -1926.709909
85057    gdb_85058               CC1OC(=N)C(C)C1O       2.25117    1.579890    1.159830   3.6797   75.93 -0.2533  0.0295  0.2828  1133.8729  0.170674 -440.310505 -440.301093 -440.300149 -440.344586  35.164 -1891.218627 -1903.087332 -1914.349236 -1756.100252
85058    gdb_85059               CC1OC(=N)C(O)C1C       2.33265    1.552500    1.207750   2.0167   76.09 -0.2593  0.0183  0.2776  1120.8057  0.171192 -440.313788 -440.304675 -440.303731 -440.347220  34.762 -1893.278739 -1905.335070 -1916.596974 -1757.753110
85059    gdb_85060               CC1OC(=N)C(O)C1O       2.37711    1.595960    1.218340   0.8190   68.73 -0.2658  0.0061  0.2719  1066.6038  0.147713 -476.239886 -476.231041 -476.230097 -476.273268  33.412 -1710.571336 -1721.018106 -1731.094018 -1588.129270
85060    gdb_85061               CC1OC(=O)C(C)C1C       2.33370    1.521080    1.074360   4.2901   78.04 -0.2582  0.0181  0.2764  1199.0943  0.182185 -424.291884 -424.282600 -424.281656 -424.325514  35.271 -2028.137953 -2040.976160 -2052.831060 -1886.359197
85061    gdb_85062               CC1OC(=O)C(C)C1O       2.38852    1.569430    1.096060   5.1470   71.59 -0.2600  0.0180  0.2780  1145.6269  0.158429 -460.218538 -460.209418 -460.208474 -460.252121  34.073 -1845.779445 -1856.942831 -1867.611739 -1717.086135
85062    gdb_85063               CC1OC(=O)C(N)C1C       2.34510    1.537670    1.087650   3.2759   74.36 -0.2412  0.0127  0.2539  1167.3617  0.171410 -440.335497 -440.326233 -440.325289 -440.369165  34.871 -1906.901332 -1918.862909 -1930.124813 -1771.523795
85063    gdb_85064               CC1OC(=O)C(N)C1O       2.46195    1.598320    1.126880   3.7276   68.07 -0.2693  0.0047  0.2740  1100.5601  0.148490 -476.268352 -476.259820 -476.258876 -476.301287  32.537 -1728.434007 -1739.077188 -1749.153100 -1605.711445
85064    gdb_85065               CC1OC(=O)C(O)C1C       2.34054    1.554540    1.205950   3.2334   70.95 -0.2588  0.0022  0.2611  1102.3652  0.158966 -460.213714 -460.204718 -460.203774 -460.247092  33.859 -1842.752342 -1853.993538 -1864.662446 -1713.930392
85065    gdb_85066               CC1OC(=O)C(O)C1O       2.38755    1.594060    1.216930   1.8780   63.69 -0.2654 -0.0099  0.2555  1048.7451  0.135467 -496.139164 -496.130432 -496.129488 -496.172449  32.536 -1659.638313 -1669.267439 -1678.750355 -1543.872943
85066    gdb_85067               CC1OC(=O)N(C)C1C       2.41148    1.554550    1.069560   4.9279   75.57 -0.2418  0.0594  0.3012  1178.9104  0.170758 -440.350406 -440.340981 -440.340037 -440.384556  34.454 -1916.256864 -1928.117411 -1939.379315 -1781.181786
85067    gdb_85068               OC1CC(=O)C(O)C1O       2.59578    1.490120    1.126590   1.0673   63.62 -0.2575 -0.0375  0.2200  1075.9492  0.135351 -496.122839 -496.114393 -496.113449 -496.155924  32.384 -1649.394229 -1659.202822 -1668.685738 -1533.503357
85068    gdb_85069                CC1C=CC(O)CC1=O       2.53034    1.324680    1.020430   3.0687   77.64 -0.2414 -0.0189  0.2224  1211.5376  0.159033 -423.058187 -423.049330 -423.048386 -423.091937  33.470 -1881.833603 -1893.162650 -1903.831558 -1753.501109
85069    gdb_85070              CC1CC(=O)C(C)C=C1       2.52131    1.317640    1.009600   2.6775   85.05 -0.2341 -0.0111  0.2230  1269.1815  0.182401 -387.134771 -387.125599 -387.124655 -387.168915  34.733 -2066.223985 -2079.133100 -2090.988000 -1925.023792
85070    gdb_85071              CC1CC(=O)C(O)C=C1       2.42327    1.371690    1.078890   4.1174   77.84 -0.2314 -0.0207  0.2107  1189.6770  0.158968 -423.053972 -423.045023 -423.044079 -423.087770  33.574 -1879.188652 -1890.459969 -1901.128877 -1750.886279
85071    gdb_85072              CC1CC(=O)N(C)C=C1       3.04808    1.284620    0.938390   2.8849   83.49 -0.2112 -0.0021  0.2092  1276.6774  0.171614 -403.205584 -403.196550 -403.195606 -403.239354  33.755 -1962.055608 -1974.162139 -1985.424043 -1826.998101
85072    gdb_85073              CC1NC(=O)C(C)C=C1       2.51053    1.407530    1.043060   3.5682   82.41 -0.2377  0.0114  0.2491  1218.6834  0.171858 -403.206362 -403.197374 -403.196430 -403.240518  33.941 -1962.543810 -1974.679207 -1985.941111 -1827.728522
85073    gdb_85074              CC1NC(=O)C(O)C=C1       2.28186    1.564940    1.253170   4.5922   74.57 -0.2376 -0.0115  0.2261  1081.9182  0.147993 -439.120871 -439.111981 -439.111037 -439.154927  32.981 -1772.564205 -1782.983365 -1793.059277 -1650.801104
85074    gdb_85075              CC1NC(=O)N(C)C=C1       2.86012    1.401680    1.021920   3.0780   80.21 -0.2041  0.0130  0.2171  1198.8717  0.160394 -419.267118 -419.257974 -419.257029 -419.301825  33.357 -1852.064576 -1863.212900 -1873.881181 -1723.972418
85075    gdb_85076              CC1OC(=N)C(C)C=C1       2.41333    1.464310    1.106680   2.9752   83.23 -0.2503  0.0111  0.2613  1188.9128  0.171054 -403.176218 -403.167145 -403.166200 -403.210806  33.925 -1943.628179 -1955.710237 -1966.971514 -1809.083974
85076    gdb_85077              CC1OC(=N)C(O)C=C1       3.03750    1.366210    0.993520   3.4977   75.12 -0.2588 -0.0040  0.2548  1184.9488  0.147465 -439.104263 -439.095841 -439.094897 -439.137425  32.392 -1762.142536 -1772.855370 -1782.931282 -1639.818441
85077    gdb_85078              CC1OC(=O)C(C)C=C1       2.51930    1.453240    1.067570   4.0480   78.37 -0.2584  0.0033  0.2616  1185.0322  0.158799 -423.078717 -423.069786 -423.068842 -423.113437  33.027 -1894.716362 -1905.998974 -1916.667882 -1766.992553
85078    gdb_85079              CC1OC(=O)C(N)C=C1       2.91676    1.376110    0.987720   3.4502   74.28 -0.2448 -0.0069  0.2379  1196.0195  0.147990 -439.123131 -439.114421 -439.113476 -439.157035  32.550 -1773.982376 -1784.514487 -1794.589771 -1652.123893
85079    gdb_85080              CC1OC(=O)C(O)C=C1       3.05208    1.374580    0.997650   3.9075   70.29 -0.2618 -0.0120  0.2499  1165.0694  0.135293 -459.004676 -458.996388 -458.995443 -459.037774  31.450 -1711.921736 -1721.830103 -1731.312391 -1596.295045
85080    gdb_85081              CC1OC(=O)N(C)C=C1       2.70414    1.521480    1.115750   4.1980   75.64 -0.2186  0.0010  0.2196  1125.5601  0.147640 -439.140283 -439.131389 -439.130445 -439.174644  32.164 -1784.745410 -1795.162059 -1805.237971 -1663.173699
85081    gdb_85082                CN1C=CC(O)CC1=O       3.09386    1.280530    0.937260   3.2392   76.09 -0.2191 -0.0137  0.2055  1224.2711  0.148079 -439.128584 -439.119805 -439.118860 -439.162231  32.550 -1777.404182 -1787.892995 -1797.968280 -1655.384430
85082    gdb_85083              OC1CC(=O)C(O)C=C1       2.28620    1.601680    1.391390   4.8884   69.21 -0.2304 -0.0362  0.1942  1008.3343  0.136240 -458.976927 -458.968753 -458.967809 -459.009741  31.465 -1694.508988 -1704.488892 -1713.971808 -1578.704085
85083    gdb_85084             CC1CC(=O)C(C=O)=C1       2.37825    1.326120    0.895210   4.1698   77.79 -0.2428 -0.0809  0.1618  1275.7014  0.134956 -421.880134 -421.871468 -421.870523 -421.914160  31.208 -1770.446362 -1780.118159 -1789.600447 -1655.658024
85084    gdb_85085             CC1NC(=O)C(C=O)=C1       2.49172    1.345940    0.919030   5.0963   74.17 -0.2474 -0.0786  0.1688  1232.4501  0.123925 -437.948850 -437.940299 -437.939354 -437.982427  30.804 -1664.962100 -1673.816879 -1682.706172 -1556.269383
85085    gdb_85086             CC1OC(=N)C(C=O)=C1       2.56845    1.347690    0.931630   3.8901   75.83 -0.2584 -0.0797  0.1787  1222.2499  0.123809 -437.925711 -437.917386 -437.916442 -437.958945  30.273 -1650.442169 -1659.438765 -1668.328685 -1541.534217
85086    gdb_85087             CC1OC(=O)C(C=O)=C1       2.59069    1.345950    0.933570   4.1537   70.17 -0.2649 -0.0914  0.1735  1203.9510  0.111652 -457.826668 -457.818493 -457.817549 -457.859826  29.269 -1600.562733 -1608.764904 -1617.061828 -1498.344655
85087    gdb_85088             OC1CC(=O)C(C=O)=C1       2.44057    1.320070    0.890180   3.7613   70.23 -0.2479 -0.0887  0.1592  1228.5721  0.111250 -457.799832 -457.791399 -457.790455 -457.833535  30.075 -1583.722902 -1591.763175 -1600.060099 -1481.846816
85088    gdb_85089              CC1(C#C)C(O)CC1=O       1.92367    1.632340    1.191230   3.1624   75.48 -0.2371 -0.0280  0.2091  1110.0433  0.131878 -421.794899 -421.785251 -421.784307 -421.829244  35.376 -1716.960633 -1726.016215 -1735.499131 -1602.372469
85089    gdb_85090              CC1(C#N)C(O)CC1=O       1.92871    1.628810    1.194510   4.3372   70.25 -0.2619 -0.0479  0.2140  1088.0920  0.121953 -437.903013 -437.893879 -437.892935 -437.936999  33.011 -1636.198970 -1644.687911 -1653.577831 -1527.762904
85090    gdb_85091              CC1CC(=O)C1(C)C#C       1.87756    1.612020    1.172940   2.8769   82.47 -0.2356 -0.0241  0.2115  1164.5922  0.155759 -385.871222 -385.861458 -385.860514 -385.905543  36.408 -1901.187235 -1911.947759 -1922.616667 -1773.469073
85091    gdb_85092              CC1CC(=O)C1(C)C#N       1.87752    1.625420    1.181870   5.2283   77.05 -0.2610 -0.0433  0.2176  1139.1454  0.145563 -401.978077 -401.968679 -401.967734 -402.012246  34.265 -1819.635538 -1829.736550 -1839.811835 -1698.199369
85092    gdb_85093              CC1CC(=O)C1(O)C#C       2.02049    1.535850    1.296240   1.8877   75.33 -0.2394 -0.0371  0.2023  1093.5399  0.131692 -421.794549 -421.784747 -421.783803 -421.829702  35.307 -1716.741005 -1725.699951 -1735.182867 -1602.659869
85093    gdb_85094              CC1CC(=O)C1(O)C#N       2.04328    1.533160    1.328500   3.7897   69.87 -0.2722 -0.0590  0.2132  1061.9634  0.121625 -437.899194 -437.889970 -437.889026 -437.933345  33.085 -1633.802513 -1642.234979 -1651.124899 -1525.469986
85094    gdb_85095              CC1NC(=N)C1(N)C#N       1.95255    1.635780    1.228750   5.2360   75.38 -0.2502 -0.0021  0.2480  1100.4360  0.135660 -414.185964 -414.176481 -414.175537 -414.220131  34.369 -1640.607220 -1649.765087 -1659.248003 -1525.186980
85095    gdb_85096              CC1NC(=N)C1(O)C#C       2.02271    1.596510    1.253950   2.7347   77.01 -0.2403  0.0137  0.2540  1097.8057  0.133395 -417.961032 -417.951472 -417.950527 -417.995068  35.440 -1660.335476 -1669.445651 -1678.927940 -1545.193222
85096    gdb_85097              CC1NC(=N)C1(O)C#N       2.02262    1.610140    1.267220   5.6342   71.74 -0.2580 -0.0067  0.2513  1071.2634  0.123047 -434.066644 -434.057465 -434.056521 -434.100459  33.368 -1578.003785 -1586.463861 -1595.353781 -1469.100225
85097    gdb_85098              CC1NC(=O)C1(C)C#C       1.92355    1.596930    1.213230   3.7643   79.29 -0.2404  0.0223  0.2627  1134.6420  0.145055 -401.944121 -401.934447 -401.933503 -401.978344  35.705 -1798.327842 -1808.255662 -1818.331574 -1676.925559
85098    gdb_85099              CC1NC(=O)C1(N)C#C       1.97152    1.603120    1.233230   3.0677   76.12 -0.2444  0.0137  0.2580  1105.7275  0.134303 -417.988591 -417.979059 -417.978115 -418.022633  35.170 -1677.628996 -1686.756742 -1696.239658 -1562.490507
85099    gdb_85100              CC1NC(=O)C1(O)C#C       2.00481    1.617670    1.227440   2.6809   72.45 -0.2425  0.0046  0.2471  1087.8977  0.121282 -437.866932 -437.857427 -437.856483 -437.901115  34.487 -1613.557817 -1621.813953 -1630.703873 -1505.245371
85100    gdb_85101              CC1OC(=N)C1(C)C#C       1.97338    1.582370    1.225730   2.6740   79.45 -0.2627  0.0176  0.2803  1130.7745  0.145093 -401.921335 -401.911881 -401.910937 -401.955301  35.143 -1784.029422 -1794.095294 -1804.171206 -1662.465869
85101    gdb_85102              CC1OC(=N)C1(C)C#N       1.97490    1.596690    1.237100   4.6040   74.25 -0.2833 -0.0028  0.2805  1104.2313  0.134752 -418.027193 -418.018069 -418.017124 -418.061028  33.095 -1701.852099 -1711.235868 -1720.718157 -1586.583715
85102    gdb_85103              CC1OC(=N)C1(N)C#C       2.02044    1.592010    1.243540   2.1818   76.33 -0.2569  0.0072  0.2641  1102.2956  0.134217 -417.965907 -417.956558 -417.955614 -417.999799  34.659 -1663.394582 -1672.637162 -1682.120078 -1548.161967
85103    gdb_85104              CC1OC(=N)C1(N)C#N       2.02385    1.606530    1.251170   3.4476   71.16 -0.2818 -0.0133  0.2685  1076.8000  0.123818 -434.071096 -434.062099 -434.061154 -434.104786  32.652 -1580.797455 -1589.371738 -1598.261030 -1471.815457
85104    gdb_85105              CC1OC(=N)C1(O)C#C       2.05414    1.609150    1.236460   1.4686   72.70 -0.2692 -0.0026  0.2665  1084.5145  0.121218 -437.844596 -437.835294 -437.834350 -437.878568  33.963 -1599.541776 -1607.925297 -1616.815217 -1491.096926
85105    gdb_85106              CC1OC(=N)C1(O)C#N       2.05275    1.621700    1.249950   3.6102   67.56 -0.2918 -0.0246  0.2672  1058.2414  0.110862 -453.948189 -453.939278 -453.938333 -453.981885  31.928 -1515.943145 -1523.682841 -1531.979137 -1413.702476
85106    gdb_85107              CC1OC(=O)C1(C)C#C       1.98654    1.580880    1.229600   4.0111   74.53 -0.2612  0.0010  0.2622  1112.1365  0.133143 -421.825904 -421.816596 -421.815652 -421.859788  34.091 -1736.416549 -1745.685485 -1755.168401 -1621.539104
85107    gdb_85108              CC1OC(=O)C1(C)C#N       1.98423    1.596530    1.238670   4.9769   69.42 -0.2910 -0.0202  0.2708  1086.6390  0.122790 -437.930476 -437.921500 -437.920556 -437.964219  32.051 -1653.432249 -1662.020337 -1670.910257 -1544.843699
85108    gdb_85109              CC1OC(=O)C1(N)C#C       2.02704    1.591180    1.249980   3.0086   71.24 -0.2481 -0.0107  0.2374  1083.2361  0.121936 -437.868602 -437.859221 -437.858277 -437.902751  33.828 -1614.605757 -1622.939704 -1631.829624 -1506.271976
85109    gdb_85110              CC1OC(=O)C1(N)C#N       2.02294    1.608110    1.257130   4.2002   66.16 -0.2711 -0.0327  0.2384  1058.7225  0.111594 -453.971529 -453.962518 -453.961573 -454.005436  31.802 -1530.589205 -1538.266150 -1546.562446 -1428.480940
85110    gdb_85111              CC1OC(=O)C1(O)C#C       2.06510    1.609000    1.235340   3.3695   67.91 -0.2620 -0.0180  0.2441  1067.6169  0.109239 -457.747703 -457.738547 -457.737603 -457.781579  32.933 -1551.011485 -1558.598069 -1566.894993 -1449.243958
85111    gdb_85112              CC1OC(=O)C1(O)C#N       2.05837    1.623850    1.245250   3.4951   62.83 -0.2907 -0.0410  0.2496  1042.8201  0.098811 -473.849613 -473.840824 -473.839880 -473.883255  30.933 -1466.356756 -1473.284455 -1480.988383 -1370.819766
85112    gdb_85113              CN1CC(=O)C1(C)C#C       1.88174    1.669780    1.318780   2.4511   79.37 -0.2315 -0.0302  0.2013  1096.2937  0.143728 -401.905316 -401.895605 -401.894661 -401.939507  35.525 -1773.977356 -1783.881958 -1793.957870 -1652.554992
85113    gdb_85114              CN1CC(=O)C1(C)C#N       1.91480    1.666650    1.327890   3.6549   74.12 -0.2519 -0.0500  0.2019  1071.9112  0.133357 -418.010979 -418.001573 -418.000629 -418.045058  33.539 -1691.677668 -1700.884480 -1710.367396 -1576.562397
85114    gdb_85115              OC1CC(=O)C1(O)C#C       2.06338    1.560520    1.316440   3.6022   68.75 -0.2456 -0.0435  0.2020  1040.4611  0.108560 -457.719051 -457.709900 -457.708956 -457.752878  33.606 -1533.032097 -1540.621819 -1548.918743 -1431.233822
85115    gdb_85116              OC1CC(=O)C1(O)C#N       1.97629    1.688610    1.187370   3.5340   63.55 -0.2672 -0.0680  0.1991  1046.7751  0.098230 -473.821854 -473.813066 -473.812122 -473.855543  31.696 -1448.937734 -1455.866061 -1463.569989 -1353.430236
85116    gdb_85117              CC1(C=O)C(O)CC1=O       1.73955    1.709020    1.258100   2.2136   70.01 -0.2468 -0.0488  0.1981  1091.2007  0.132009 -458.976714 -458.967046 -458.966101 -459.012154  33.998 -1694.375329 -1703.417734 -1712.900022 -1580.218264
85117    gdb_85118              CC1CC(=O)C1(C)C=O       1.77630    1.590550    1.374330   2.3473   76.85 -0.2466 -0.0500  0.1967  1113.4417  0.155796 -423.052928 -423.043160 -423.042216 -423.087805  35.110 -1878.533533 -1889.290920 -1899.959828 -1750.908242
85118    gdb_85119              CC1CC(=O)C1(O)C=O       1.93460    1.559560    1.430320   1.6801   69.94 -0.2570 -0.0527  0.2043  1052.7980  0.132451 -458.978686 -458.969432 -458.968488 -459.012541  33.665 -1695.612777 -1704.914970 -1714.397886 -1580.461110
85119    gdb_85120              CC1NC(=N)C1(O)C=O       1.85921    1.652230    1.364820   3.4608   71.18 -0.2475 -0.0357  0.2118  1066.9247  0.133600 -455.143303 -455.133882 -455.132938 -455.177461  34.148 -1638.036316 -1647.233088 -1656.716004 -1522.714594
85120    gdb_85121              CC1NC(=O)C1(C)C=O       1.75192    1.676900    1.300910   3.3933   73.53 -0.2506 -0.0361  0.2145  1108.2730  0.145068 -439.124657 -439.114944 -439.114000 -439.159436  34.514 -1774.939954 -1784.842674 -1794.918586 -1653.630542
85121    gdb_85122              CC1NC(=O)C1(O)C=O       1.83622    1.665770    1.355340   3.0272   66.65 -0.2556 -0.0445  0.2111  1054.0784  0.121382 -475.048023 -475.038617 -475.037673 -475.082331  33.285 -1590.518197 -1598.835829 -1607.725749 -1482.028166
85122    gdb_85123              CC1OC(=N)C1(C)C=O       1.80602    1.659410    1.305350   2.6181   73.83 -0.2620 -0.0393  0.2227  1105.6921  0.145252 -439.102455 -439.093029 -439.092085 -439.136822  33.885 -1761.008000 -1771.090814 -1781.166726 -1639.440054
85123    gdb_85124              CC1OC(=N)C1(O)C=O       1.87788    1.654660    1.367680   2.2525   66.97 -0.2625 -0.0485  0.2140  1050.9897  0.121279 -475.026163 -475.016919 -475.015975 -475.060336  32.819 -1576.800850 -1585.220138 -1594.110058 -1468.226105
85124    gdb_85125              CC1OC(=O)C1(C)C=O       1.81253    1.655860    1.311980   3.7866   69.00 -0.2679 -0.0501  0.2177  1087.2012  0.133293 -459.005994 -458.996721 -458.995777 -459.040270  32.836 -1712.748792 -1722.039063 -1731.521979 -1597.861307
85125    gdb_85126              CC1OC(=O)C1(O)C=O       1.88240    1.653260    1.372950   3.0142   62.21 -0.2710 -0.0599  0.2111  1033.5182  0.109057 -494.927718 -494.918492 -494.917547 -494.962054  31.922 -1527.296665 -1534.838696 -1543.134992 -1425.561769
85126    gdb_85127              CN1CC(=O)C1(C)C=O       2.00559    1.561180    1.412400   2.0687   74.11 -0.2232 -0.0550  0.1682  1069.1522  0.143663 -439.082978 -439.073256 -439.072312 -439.117454  34.460 -1748.786007 -1758.683079 -1768.758991 -1627.286459
85127    gdb_85128              OC1CC(=O)C1(O)C=O       1.99386    1.572240    1.468820   1.1416   62.93 -0.2628 -0.0577  0.2051   998.2137  0.108977 -494.902925 -494.894024 -494.893080 -494.936476  32.190 -1511.738834 -1519.484806 -1527.781730 -1409.511343
85128    gdb_85129               CC1CC(=O)C11CCC1       2.12016    1.671140    1.136430   2.7552   82.88 -0.2316 -0.0169  0.2147  1165.1351  0.181804 -387.095935 -387.086944 -387.086000 -387.129953  34.071 -2041.854045 -2054.876739 -2066.731639 -1900.574786
85129    gdb_85130               CC1CC(=O)C11CCO1       2.02003    1.801110    1.146210   3.3649   75.85 -0.2256 -0.0298  0.1958  1124.3251  0.157896 -423.016752 -423.007960 -423.007015 -423.050608  32.490 -1855.832767 -1867.202603 -1877.870883 -1727.566790
85130    gdb_85131               CC1CC(=O)C11COC1       2.05368    1.702110    1.115450   3.3890   75.52 -0.2415 -0.0314  0.2102  1138.0097  0.157911 -423.011525 -423.002693 -423.001749 -423.046032  32.274 -1852.552778 -1863.897513 -1874.566421 -1724.695309
85131    gdb_85132               CC1NC(=O)C11CCC1       2.17796    1.667650    1.161410   3.6000   79.75 -0.2389  0.0366  0.2754  1135.9200  0.171154 -403.168573 -403.159684 -403.158740 -403.202273  33.392 -1938.830873 -1951.028392 -1962.290296 -1803.729440
85132    gdb_85133               CC1NC(=O)C11CCO1       2.11423    1.754310    1.169890   3.9689   72.65 -0.2300  0.0163  0.2463  1098.1630  0.147234 -439.089118 -439.080435 -439.079490 -439.122836  31.793 -1752.638912 -1763.187966 -1773.263250 -1630.663713
85133    gdb_85134               CC1NC(=O)C11COC1       2.13375    1.679170    1.137490   4.3119   72.43 -0.2477  0.0219  0.2696  1109.1787  0.147319 -439.084305 -439.075622 -439.074678 -439.118160  31.583 -1749.618711 -1760.167765 -1770.243677 -1627.729481
85134    gdb_85135               CC1OC(=N)C11CCC1       2.23734    1.641850    1.169650   2.6752   80.05 -0.2566  0.0293  0.2860  1134.6111  0.171213 -403.147823 -403.139152 -403.138207 -403.181223  32.867 -1925.810061 -1938.144378 -1949.405654 -1790.520375
85135    gdb_85136               CC1OC(=N)C11CCN1       2.17455    1.692680    1.162200   3.6590   76.95 -0.2314  0.0176  0.2490  1118.8825  0.159769 -419.185321 -419.176808 -419.175864 -419.218517  32.258 -1800.736222 -1812.280505 -1822.949413 -1671.695899
85136    gdb_85137               CC1OC(=N)C11CCO1       2.19339    1.723030    1.179580   3.1213   73.19 -0.2536  0.0074  0.2611  1095.1269  0.147159 -439.068342 -439.059854 -439.058909 -439.101827  31.305 -1739.601785 -1750.273203 -1760.348488 -1617.480376
85137    gdb_85138               CC1OC(=N)C11COC1       2.21612    1.644380    1.147120   2.8122   72.89 -0.2566  0.0139  0.2706  1106.4883  0.147376 -439.063413 -439.054979 -439.054035 -439.096846  31.048 -1736.508793 -1747.214097 -1757.290009 -1614.354754
85138    gdb_85139               CC1OC(=O)C11CCC1       2.25283    1.642380    1.174590   4.2026   74.97 -0.2627  0.0124  0.2751  1115.3717  0.159283 -423.052160 -423.043648 -423.042704 -423.085458  31.809 -1878.051606 -1889.597144 -1900.266052 -1749.435479
85139    gdb_85140               CC1OC(=O)C11CCN1       2.18585    1.687010    1.161910   5.0536   71.65 -0.2353  0.0008  0.2361  1101.7079  0.147863 -439.089363 -439.081002 -439.080058 -439.122478  31.217 -1752.792652 -1763.543763 -1773.619676 -1630.439064
85140    gdb_85141               CC1OC(=O)C11CCO1       2.20035    1.722630    1.180110   4.5535   68.03 -0.2519 -0.0091  0.2428  1077.6536  0.135249 -458.971394 -458.963071 -458.962127 -459.004748  30.248 -1691.036981 -1700.923385 -1710.406301 -1575.570933
85141    gdb_85142               CC1OC(=O)C11COC1       2.23259    1.639880    1.149130   3.6172   67.84 -0.2641 -0.0037  0.2603  1088.3607  0.135376 -458.966906 -458.958603 -458.957659 -459.000306  30.016 -1688.220721 -1698.119675 -1707.602591 -1572.783538
85142    gdb_85143               CN1CC(=O)C12CCC2       2.15102    1.745060    1.167300   2.5931   80.17 -0.2214 -0.0207  0.2007  1125.2176  0.170036 -403.130711 -403.121908 -403.120964 -403.164178  33.167 -1915.072127 -1927.323612 -1938.585517 -1779.824484
85143    gdb_85144               CN1CC(=O)C12COC2       2.10990    1.763390    1.145220   3.1952   72.87 -0.2329 -0.0338  0.1991  1098.2517  0.146097 -439.045266 -439.036612 -439.035668 -439.078955  31.420 -1725.121387 -1735.688639 -1745.764551 -1603.127990
85144    gdb_85145               OC1CC(=O)C11CCC1       2.10190    1.736510    1.149780   2.8942   76.10 -0.2335 -0.0199  0.2136  1111.7870  0.158205 -423.019836 -423.011079 -423.010134 -423.053540  32.909 -1857.768005 -1869.159803 -1879.828084 -1729.406646
85145    gdb_85146               OC1CC(=O)C11CCO1       2.04220    1.852740    1.165020   3.2824   68.97 -0.2282 -0.0342  0.1940  1068.7058  0.134273 -458.940311 -458.931759 -458.930814 -458.973918  31.330 -1671.532119 -1681.274824 -1690.757112 -1556.224830
85146    gdb_85147               OC1CC(=O)C11COC1       2.08249    1.753210    1.131530   4.0343   68.81 -0.2428 -0.0346  0.2082  1082.4078  0.134291 -458.935187 -458.926617 -458.925672 -458.969102  31.119 -1668.316763 -1678.048172 -1687.530461 -1553.202747
85147    gdb_85148              CC(=O)C1C(O)CC1=O       1.94698    1.769000    1.076060   1.6358   70.18 -0.2535 -0.0531  0.2004  1127.2784  0.133278 -458.990893 -458.981981 -458.981037 -459.024994  32.664 -1703.272779 -1712.789581 -1722.272497 -1588.275480
85148    gdb_85149              CC1CC(=N)N1C(C)=O       2.03117    1.707790    0.997290   0.6282   79.68 -0.2525 -0.0185  0.2340  1207.0242  0.158262 -419.249639 -419.240268 -419.239324 -419.283971  34.211 -1841.096346 -1852.102226 -1862.771134 -1712.768873
85149    gdb_85150              CC1CC(=N)N1C(N)=O       2.04939    1.721970    1.010350   1.5570   75.83 -0.2491 -0.0024  0.2467  1175.4276  0.148057 -435.313423 -435.304362 -435.303418 -435.347425  33.543 -1732.517208 -1742.828436 -1752.904348 -1610.360031
85150    gdb_85151              CC1CC(=O)C1C(C)=O       1.92841    1.678710    1.061570   2.2757   77.36 -0.2445 -0.0394  0.2050  1190.9814  0.156244 -423.060750 -423.051129 -423.050185 -423.095982  34.683 -1883.441908 -1894.291539 -1904.960447 -1756.039383
85151    gdb_85152              CC1CC(=O)C1C(N)=O       1.92132    1.680330    1.098580   2.9993   73.58 -0.2444 -0.0234  0.2210  1151.4236  0.146303 -439.131824 -439.122503 -439.121559 -439.166476  34.152 -1779.437311 -1789.586015 -1799.661927 -1658.048205
85152    gdb_85153              CC1CC(=O)N1C(C)=N       2.04875    1.715930    1.006420   1.2060   79.93 -0.2482 -0.0131  0.2351  1201.0682  0.158594 -419.255970 -419.246586 -419.245642 -419.290438  34.054 -1845.069105 -1856.066828 -1866.735736 -1716.826973
85153    gdb_85154              CC1CC(=O)N1C(C)=O       2.05412    1.716910    1.005740   2.0786   74.75 -0.2578 -0.0286  0.2292  1183.3897  0.145888 -439.156086 -439.146669 -439.145725 -439.190961  33.335 -1794.661935 -1804.750397 -1814.826309 -1673.412763
85154    gdb_85155              CC1CC(=O)N1C(N)=N       2.08357    1.747820    1.021870   0.6596   76.12 -0.2346 -0.0035  0.2312  1164.1681  0.148184 -435.316776 -435.307809 -435.306865 -435.350414  33.581 -1734.621246 -1744.991460 -1755.067372 -1612.235656
85155    gdb_85156              CC1CC(=O)N1C(N)=O       2.09842    1.750860    1.019350   1.5698   70.79 -0.2621 -0.0118  0.2504  1145.6638  0.135783 -455.225654 -455.216610 -455.215666 -455.259725  32.754 -1689.712310 -1699.145652 -1708.628568 -1574.335995
85156    gdb_85157      CC1NC(=[NH2+])C1C([O-])=O       2.09512    1.842780    1.084640   8.6940   73.08 -0.2084 -0.0282  0.1802  1092.1997  0.134531 -455.165409 -455.156650 -455.155705 -455.198947  32.528 -1651.908030 -1661.520213 -1671.002501 -1536.197253
85157    gdb_85158              CC1NC(=O)C1C(C)=O       2.01207    1.712960    1.020530   2.7824   73.91 -0.2472 -0.0191  0.2281  1174.8580  0.145565 -439.133688 -439.124213 -439.123268 -439.168708  33.972 -1780.606988 -1790.659055 -1800.734339 -1659.448806
85158    gdb_85159              CC1NC(=O)C1C(N)=O       2.08167    1.760670    1.057140   1.9501   69.27 -0.2477  0.0141  0.2618  1116.1131  0.135980 -455.209428 -455.200471 -455.199527 -455.243437  32.998 -1679.530349 -1689.018285 -1698.501201 -1564.115128
85159    gdb_85160              CC1OC(=N)C1C(C)=O       2.07458    1.688300    1.021640   1.5173   74.00 -0.2523 -0.0235  0.2289  1172.8299  0.145525 -439.111375 -439.102108 -439.101164 -439.146056  33.463 -1766.605380 -1776.787968 -1786.863880 -1645.234472
85160    gdb_85161              CC1OC(=N)C1C(N)=O       2.13353    1.731060    1.063190   1.1002   69.85 -0.2516  0.0095  0.2611  1115.4785  0.135949 -455.188190 -455.179401 -455.178457 -455.222016  32.530 -1666.203312 -1675.796670 -1685.279586 -1550.673258
85161    gdb_85162              CC1OC(=O)C1C(C)=O       2.08418    1.692100    1.025300   2.5649   69.19 -0.2614 -0.0325  0.2289  1152.8533  0.133497 -459.015733 -459.006610 -459.005666 -459.050295  32.442 -1718.860103 -1728.244500 -1737.727416 -1604.152085
85162    gdb_85163              CC1OC(=O)C1C(N)=O       2.14186    1.738220    1.063420   0.9162   64.93 -0.2613 -0.0056  0.2557  1097.0302  0.123758 -475.091044 -475.082330 -475.081386 -475.124887  31.652 -1617.514262 -1626.266130 -1635.156050 -1508.732439
85163    gdb_85164              CN1CC(=O)C1C(N)=O       2.05465    1.701420    0.981490   1.9923   70.88 -0.2306 -0.0388  0.1918  1173.5819  0.134331 -455.166225 -455.157147 -455.156203 -455.200396  32.966 -1652.420077 -1661.832085 -1671.315001 -1537.106513
85164    gdb_85165              NC(=O)C1C(O)CC1=O       2.17164    1.756670    1.080900   2.1462   65.99 -0.2562 -0.0395  0.2167  1079.8508  0.123556 -475.065854 -475.057440 -475.056496 -475.099212  31.650 -1601.707310 -1610.647431 -1619.537351 -1492.621145
85165    gdb_85166               CC1CC(=O)C1C1CC1       2.30814    1.334780    0.960890   2.7286   83.27 -0.2320 -0.0149  0.2171  1295.7572  0.181396 -387.089284 -387.080050 -387.079106 -387.124013  34.589 -2037.680483 -2050.550692 -2062.405592 -1896.847383
85166    gdb_85167               CC1CC(=O)C1C1CN1       2.35417    1.509770    1.110870   3.0178   78.51 -0.2418 -0.0280  0.2138  1162.0475  0.170503 -403.129469 -403.120509 -403.119565 -403.163657  33.431 -1914.292761 -1926.445727 -1937.707631 -1779.497552
85167    gdb_85168               CC1CC(=O)C1C1CO1       2.10545    1.736010    1.136330   2.7272   75.07 -0.2427 -0.0221  0.2206  1121.7841  0.157614 -423.012523 -423.003676 -423.002732 -423.046690  32.711 -1853.179032 -1864.514354 -1875.183262 -1725.108210
85168    gdb_85169               CC1CC(=O)C1N1CC1       2.34789    1.536950    1.135040   1.6205   79.44 -0.2160 -0.0238  0.1921  1150.7353  0.169796 -403.122319 -403.113338 -403.112394 -403.156386  33.566 -1909.806071 -1921.945860 -1933.207764 -1774.934934
85169    gdb_85170               CC1CC(=O)N1C1CC1       2.22268    1.555030    1.008710   3.5912   80.92 -0.2339  0.0360  0.2699  1220.7312  0.170698 -403.163043 -403.154040 -403.153096 -403.197496  33.399 -1935.360748 -1947.486732 -1958.748636 -1800.731829
85170    gdb_85171               CC1NC(=O)C1C1CC1       2.21730    1.424090    0.944140   3.6534   80.16 -0.2370  0.0382  0.2752  1273.2257  0.170763 -403.162363 -403.153214 -403.152270 -403.196916  33.937 -1934.934042 -1946.968409 -1958.230313 -1800.367874
85171    gdb_85172               CC1NC(=O)C1C1CN1       2.21458    1.654830    1.122740   3.5076   75.49 -0.2448  0.0263  0.2711  1126.2909  0.160046 -419.203566 -419.194760 -419.193816 -419.237405  32.666 -1812.185124 -1823.545547 -1834.214455 -1683.548289
85172    gdb_85173               CC1NC(=O)C1C1CO1       2.19252    1.732940    1.148610   3.4743   72.18 -0.2500  0.0336  0.2836  1093.6063  0.147186 -439.085935 -439.077277 -439.076332 -439.119510  31.933 -1750.641551 -1761.206292 -1771.281577 -1628.576618
85173    gdb_85174               CC1NC(=O)C1N1CC1       2.22011    1.675080    1.132700   2.6542   76.20 -0.2202  0.0283  0.2485  1121.4805  0.159212 -419.195671 -419.186779 -419.185835 -419.229585  32.853 -1807.230940 -1818.537397 -1829.206305 -1678.641168
85174    gdb_85175               CC1OC(=N)C1C1CC1       2.31044    1.395170    0.952230   2.7506   80.47 -0.2570  0.0298  0.2868  1270.6760  0.170803 -403.141084 -403.132137 -403.131192 -403.175345  33.407 -1921.581278 -1933.742402 -1945.003679 -1786.831878
85175    gdb_85176               CC1OC(=N)C1C1CN1       2.28771    1.617760    1.127980   2.3541   75.94 -0.2468  0.0186  0.2654  1126.0199  0.160069 -419.182326 -419.173712 -419.172768 -419.215906  32.144 -1798.856832 -1810.337737 -1821.006645 -1670.057473
85176    gdb_85177               CC1OC(=N)C1C1CO1       2.24093    1.710090    1.154200   2.6883   72.67 -0.2628  0.0248  0.2876  1092.8826  0.147233 -439.064145 -439.055690 -439.054746 -439.097483  31.386 -1736.968130 -1747.660256 -1757.736168 -1614.754477
85177    gdb_85178               CC1OC(=N)C1N1CC1       2.28839    1.644060    1.140430   1.4937   76.60 -0.2364  0.0195  0.2558  1119.6924  0.159264 -419.174452 -419.165769 -419.164825 -419.208092  32.324 -1793.915827 -1805.353433 -1816.022341 -1665.154117
85178    gdb_85179               CC1OC(=O)C1C1CC1       2.32599    1.388670    0.951840   4.2192   75.44 -0.2614  0.0130  0.2745  1253.6522  0.158853 -423.045879 -423.037098 -423.036154 -423.080060  32.354 -1874.110222 -1885.486960 -1896.155868 -1746.048185
85179    gdb_85180               CC1OC(=O)C1C1CN1       2.30066    1.629390    1.135880   3.4817   70.96 -0.2552  0.0011  0.2563  1104.5243  0.147959 -439.085952 -439.077462 -439.076518 -439.119514  31.167 -1750.652219 -1761.322382 -1771.398294 -1628.579128
85180    gdb_85181               CC1OC(=O)C1C1CO1       2.26820    1.712690    1.162040   4.2633   67.69 -0.2753  0.0080  0.2832  1071.6484  0.135164 -458.968446 -458.960123 -458.959178 -459.001752  30.385 -1689.187085 -1699.073489 -1708.555777 -1573.690916
85181    gdb_85182               CC1OC(=O)C1N1CC1       2.31416    1.638300    1.144500   2.9057   71.59 -0.2384  0.0026  0.2410  1101.3692  0.147182 -439.078256 -439.069690 -439.068745 -439.111920  31.338 -1745.822909 -1756.445382 -1766.520666 -1623.813824
85182    gdb_85183               CN1CC(=O)C1C1CC1       2.19635    1.417720    0.917020   2.5015   81.14 -0.2281 -0.0208  0.2073  1299.4646  0.169513 -403.124233 -403.115144 -403.114200 -403.158542  33.640 -1911.007123 -1923.079142 -1934.341046 -1776.287844
85183    gdb_85184               CN1CC(=O)C1C1CN1       2.10813    1.598600    1.059840   2.8070   76.58 -0.2361 -0.0293  0.2068  1172.0695  0.158689 -419.163842 -419.154980 -419.154036 -419.198006  32.448 -1787.257956 -1798.583239 -1809.252147 -1658.825062
85184    gdb_85185               CN1CC(=O)C1C1CO1       2.48833    1.446560    1.047720   3.1695   73.20 -0.2320 -0.0280  0.2040  1173.5478  0.145537 -439.044273 -439.035498 -439.034554 -439.078213  31.795 -1724.498271 -1734.989594 -1745.065506 -1602.662379
85185    gdb_85186               OC1CC(=O)C1C1CC1       2.39160    1.347740    0.977650   3.2183   76.75 -0.2339 -0.0166  0.2173  1243.2049  0.157795 -423.012764 -423.003801 -423.002857 -423.047190  33.367 -1853.330261 -1864.592793 -1875.261701 -1725.421964
85186    gdb_85187               OC1CC(=O)C1C1CN1       2.16746    1.701440    1.132300   1.2509   71.18 -0.2516 -0.0405  0.2111  1095.2065  0.146901 -439.053203 -439.044544 -439.043600 -439.087327  32.188 -1730.101926 -1740.666040 -1750.741952 -1608.381496
85187    gdb_85188               OC1CC(=O)C1C1CO1       2.19327    1.773110    1.167790   1.9195   67.93 -0.2488 -0.0339  0.2150  1058.1995  0.134435 -458.938250 -458.929890 -458.928946 -458.971999  31.128 -1670.238823 -1680.102009 -1689.584925 -1555.020640
85188    gdb_85189               OC1CC(=O)C1N1CC1       2.46518    1.466380    1.065820   3.0369   73.59 -0.2457 -0.0282  0.2175  1151.3276  0.146292 -439.049695 -439.041138 -439.040193 -439.083709  31.860 -1727.900625 -1738.528745 -1748.604029 -1606.111168
85189    gdb_85190                CC1CC(=O)C1CC#C       2.65277    1.156840    0.899980   3.1288   81.75 -0.2376 -0.0194  0.2182  1328.2604  0.156457 -385.867295 -385.857745 -385.856801 -385.902250  35.131 -1898.723007 -1909.617819 -1920.286727 -1771.402686
85190    gdb_85191                CC1CC(=O)C1CC#N       2.66923    1.156750    0.903730   6.0429   76.64 -0.2544 -0.0329  0.2215  1299.0329  0.146260 -401.975066 -401.965895 -401.964951 -402.009855  33.008 -1817.746108 -1827.989565 -1838.065477 -1696.698995
85191    gdb_85192                CC1CC(=O)N1CC#C       2.37155    1.306500    0.931180   3.5606   79.48 -0.2468  0.0279  0.2747  1267.5180  0.145721 -401.939407 -401.930009 -401.929065 -401.974298  33.959 -1795.369765 -1805.470777 -1815.546689 -1674.386657
85192    gdb_85193                CC1CC(=O)N1CC#N       2.36681    1.320740    0.937540   3.9832   74.61 -0.2651  0.0093  0.2744  1237.1006  0.135328 -418.045659 -418.036603 -418.035659 -418.080446  31.940 -1713.439680 -1722.866120 -1732.349036 -1598.768685
85193    gdb_85194                CC1NC(=O)C1CC#C       2.53380    1.225510    0.883160   4.1004   78.62 -0.2428  0.0318  0.2746  1307.6337  0.145814 -401.939639 -401.930173 -401.929229 -401.974453  34.472 -1795.515347 -1805.573689 -1815.649601 -1674.483921
85194    gdb_85195                CC1NC(=O)C1CC#N       2.53738    1.223340    0.883650   7.1775   73.59 -0.2593  0.0171  0.2765  1282.0794  0.135571 -418.046928 -418.037826 -418.036882 -418.081624  32.374 -1714.235989 -1723.633564 -1733.116480 -1599.507891
85195    gdb_85196                CC1OC(=N)C1CC#C       2.62401    1.201100    0.885650   2.9460   78.88 -0.2584  0.0239  0.2823  1308.0022  0.145820 -401.918005 -401.908727 -401.907782 -401.952605  33.955 -1781.939817 -1792.116131 -1802.191415 -1660.774105
85196    gdb_85197                CC1OC(=N)C1CC#N       2.63524    1.198430    0.886720   5.6962   73.93 -0.2752  0.0092  0.2844  1281.4270  0.135567 -418.025031 -418.016123 -418.015179 -418.059487  31.861 -1700.495424 -1710.014736 -1719.497652 -1585.616724
85197    gdb_85198                CC1OC(=O)C1CC#C       2.65257    1.210600    0.893490   4.1830   73.91 -0.2637  0.0070  0.2707  1283.0701  0.133904 -421.822727 -421.813629 -421.812685 -421.857179  32.871 -1734.422953 -1743.823666 -1753.306582 -1619.901933
85198    gdb_85199                CC1OC(=O)C1CC#N       2.65440    1.207190    0.892820   6.2447   68.99 -0.2857 -0.0081  0.2776  1258.7234  0.123628 -437.928691 -437.919961 -437.919017 -437.962988  30.798 -1652.312146 -1661.054601 -1669.944521 -1544.071236
85199    gdb_85200                CN1CC(=O)C1CC#C       2.56306    1.210790    0.861890   2.2357   79.39 -0.2324 -0.0294  0.2030  1316.4287  0.144537 -401.904117 -401.894695 -401.893750 -401.938778  34.212 -1773.224972 -1783.310925 -1793.386209 -1652.097538
85200    gdb_85201                CN1CC(=O)C1CC#N       2.57037    1.220570    0.867290   2.7559   74.31 -0.2465 -0.0434  0.2031  1284.1253  0.134322 -418.011932 -418.002876 -418.001932 -418.046469  32.107 -1692.275684 -1701.702124 -1711.185040 -1577.447812
85201    gdb_85202                OC1CC(=O)C1CC#C       2.69367    1.187060    0.912280   3.8313   74.94 -0.2394 -0.0219  0.2176  1270.3284  0.132725 -421.791725 -421.782391 -421.781447 -421.826577  33.972 -1714.968919 -1724.221540 -1733.704456 -1600.698903
85202    gdb_85203                OC1CC(=O)C1CC#N       2.70908    1.190100    0.917450   6.9041   69.88 -0.2569 -0.0354  0.2215  1239.8024  0.122515 -437.899835 -437.890886 -437.889942 -437.934497  31.848 -1634.204746 -1642.809777 -1651.699697 -1526.192877
85203    gdb_85204                CC1CC(=O)C1CC=O       2.58289    1.087500    0.850610   4.1075   76.80 -0.2464 -0.0305  0.2159  1373.0566  0.156490 -423.046805 -423.037275 -423.036330 -423.082304  33.924 -1874.691295 -1885.598029 -1896.266310 -1747.456315
85204    gdb_85205                CC1CC(=O)C1NC=O       2.44561    1.188710    0.963920   2.6266   74.69 -0.2515 -0.0306  0.2208  1267.9356  0.146224 -439.121818 -439.112545 -439.111600 -439.157104  33.072 -1773.158456 -1783.337280 -1793.412564 -1652.167191
85205    gdb_85206                CC1CC(=O)C1OC=N       2.59122    1.218890    0.932450   3.5563   75.28 -0.2439 -0.0397  0.2042  1279.8401  0.145505 -439.086643 -439.077295 -439.076351 -439.121740  33.099 -1751.085827 -1761.217588 -1771.293500 -1629.975963
85206    gdb_85207                CC1CC(=O)C1OC=O       2.61065    1.209270    0.930600   4.9896   70.54 -0.2580 -0.0462  0.2118  1257.9113  0.133217 -458.989128 -458.979950 -458.979006 -459.024082  32.128 -1702.165226 -1711.515110 -1720.998026 -1587.703192
85207    gdb_85208                CC1CC(=O)N1CC=O       2.40420    1.193060    0.862470   3.1232   75.05 -0.2477 -0.0365  0.2111  1325.0029  0.145488 -439.119690 -439.110300 -439.109356 -439.155153  32.879 -1771.823117 -1781.928522 -1792.004434 -1650.942921
85208    gdb_85209                CC1NC(=O)C1CC=O       2.47040    1.143160    0.835740   5.2299   73.60 -0.2462 -0.0219  0.2243  1352.7044  0.145853 -439.119619 -439.110177 -439.109233 -439.154910  33.278 -1771.778564 -1781.851339 -1791.927251 -1650.790436
85209    gdb_85210                CC1NC(=O)C1NC=O       2.61862    1.289090    0.967170   2.4647   70.34 -0.2623  0.0130  0.2753  1201.9478  0.135647 -455.193646 -455.184539 -455.183595 -455.228220  32.355 -1669.627001 -1679.020811 -1688.503727 -1554.566324
85210    gdb_85211                CC1NC(=O)C1OC=N       2.42316    1.309390    0.927950   3.6555   72.09 -0.2490  0.0101  0.2591  1250.9490  0.134994 -455.159179 -455.149958 -455.149014 -455.194073  32.344 -1647.998649 -1657.320922 -1666.803839 -1533.138774
85211    gdb_85212                CC1NC(=O)C1OC=O       2.43631    1.296970    0.924820   5.3963   67.39 -0.2623 -0.0032  0.2591  1230.8846  0.122646 -475.061259 -475.052181 -475.051237 -475.096111  31.407 -1598.823906 -1607.347361 -1616.237281 -1490.675240
85212    gdb_85213                CC1OC(=N)C1CC=O       2.56114    1.120690    0.836450   3.7077   74.05 -0.2496 -0.0239  0.2258  1354.2004  0.145895 -439.097996 -439.088741 -439.087797 -439.133114  32.752 -1758.209937 -1768.400056 -1778.475968 -1637.113250
85213    gdb_85214                CC1OC(=N)C1NC=O       2.66404    1.294370    0.978550   1.7631   70.93 -0.2652  0.0078  0.2731  1196.8327  0.135565 -455.172402 -455.163451 -455.162507 -455.206917  31.886 -1656.296200 -1665.787901 -1675.270817 -1541.198500
85214    gdb_85215                CC1OC(=N)C1OC=N       2.50446    1.284550    0.928110   2.4712   72.43 -0.2646  0.0005  0.2651  1253.0245  0.134940 -455.137415 -455.128372 -455.127428 -455.172104  31.870 -1634.341543 -1643.775513 -1653.258429 -1519.353029
85215    gdb_85216                CC1OC(=N)C1OC=O       2.51950    1.271460    0.924520   3.9767   67.77 -0.2807 -0.0107  0.2700  1233.0761  0.122557 -475.039402 -475.030489 -475.029545 -475.074102  30.949 -1585.108442 -1593.735436 -1602.625356 -1476.864394
85216    gdb_85217                CC1OC(=O)C1CC=O       2.58598    1.122890    0.840050   4.0313   69.05 -0.2589 -0.0327  0.2261  1333.4164  0.133836 -459.001705 -458.992590 -458.991645 -459.036774  31.736 -1710.057406 -1719.446824 -1728.929112 -1595.667536
85217    gdb_85218                CC1OC(=O)C1NC=O       2.48279    1.231270    0.942200   3.0877   66.81 -0.2733 -0.0073  0.2660  1231.1010  0.123456 -475.074928 -475.066065 -475.065121 -475.109947  30.946 -1607.401327 -1616.059696 -1624.949616 -1499.357454
85218    gdb_85219                CC1OC(=O)C1OC=N       2.52992    1.275470    0.926980   2.8728   67.55 -0.2671 -0.0156  0.2515  1238.2663  0.122803 -475.039736 -475.030797 -475.029853 -475.074550  30.886 -1585.318030 -1593.928708 -1602.818628 -1477.145518
85219    gdb_85220                CC1OC(=O)C1OC=O       2.58739    1.165020    0.873800   4.3823   63.87 -0.2857 -0.0226  0.2631  1272.3118  0.110465 -494.941779 -494.933095 -494.932151 -494.976433  29.867 -1536.120069 -1544.002210 -1552.299134 -1434.584720
85220    gdb_85221                CN1CC(=O)C1CC=O       2.40381    1.151740    0.828380   3.1736   75.10 -0.2405 -0.0384  0.2021  1357.4665  0.144421 -439.080032 -439.070522 -439.069578 -439.116004  33.033 -1746.937365 -1756.967469 -1767.043381 -1626.376571
85221    gdb_85222                OC1CC(=O)C1CC=O       2.65562    1.106890    0.863110   5.1997   70.10 -0.2442 -0.0325  0.2117  1314.5429  0.132839 -458.970845 -458.961573 -458.960629 -459.006062  32.723 -1690.692479 -1699.983377 -1709.466293 -1576.395479
85222    gdb_85223                OC1CC(=O)C1NC=O       2.50147    1.195650    0.966110   4.6855   68.53 -0.2417 -0.0295  0.2122  1228.4604  0.122723 -475.045293 -475.036384 -475.035440 -475.079820  31.782 -1588.805097 -1597.434601 -1606.324521 -1480.452491
85223    gdb_85224                OC1CC(=O)C1OC=N       2.07455    1.781940    1.308380   1.3710   66.22 -0.2402 -0.0325  0.2077  1011.7678  0.123136 -475.018510 -475.010170 -475.009226 -475.051895  30.739 -1571.998524 -1580.985080 -1589.875000 -1462.929302
85224    gdb_85225                OC1CC(=O)C1OC=O       2.71468    1.235620    0.959820   4.2834   63.51 -0.2649 -0.0500  0.2149  1190.1713  0.109666 -494.912504 -494.903677 -494.902732 -494.947023  30.779 -1517.749743 -1525.542150 -1533.838446 -1416.129681
85225    gdb_85226               CC12CC1C(O)CC2=O       2.67758    1.484900    1.092740   2.1713   75.64 -0.2374 -0.0101  0.2273  1131.8741  0.158826 -423.051192 -423.042497 -423.041553 -423.084287  33.350 -1877.444177 -1888.874881 -1899.543789 -1748.700666
85226    gdb_85227               CC12NC1C(O)CC2=O       2.72676    1.513120    1.101740   2.8488   71.58 -0.2393 -0.0207  0.2186  1105.2942  0.147600 -439.093649 -439.085188 -439.084244 -439.126665  32.347 -1755.482155 -1766.170516 -1776.246428 -1633.066445
85227    gdb_85228               CC12OC1C(O)CC2=O       2.76367    1.521970    1.104890   1.6791   67.90 -0.2476 -0.0334  0.2143  1089.0444  0.134577 -458.976017 -458.967546 -458.966601 -459.009198  31.782 -1693.937955 -1703.731488 -1713.213777 -1578.363348
85228    gdb_85229             CC1CC(=O)C2(C)CC12       2.63943    1.463140    1.083330   3.0214   82.70 -0.2331 -0.0062  0.2269  1188.7338  0.182327 -387.127813 -387.118855 -387.117911 -387.161071  34.602 -2061.857777 -2074.901179 -2086.756079 -1920.101611
85229    gdb_85230             CC1CC(=O)C2(C)CN12       2.66626    1.522700    1.119890   2.2315   79.34 -0.2371 -0.0196  0.2175  1145.5812  0.170409 -403.164791 -403.156001 -403.155057 -403.197851  33.820 -1936.457633 -1948.717277 -1959.979181 -1800.954595
85230    gdb_85231             CC1CC(=O)C2(C)NC12       2.68978    1.488890    1.090520   3.2159   79.25 -0.2282 -0.0128  0.2154  1164.1152  0.170839 -403.168772 -403.159938 -403.158994 -403.201937  33.854 -1938.955747 -1951.187780 -1962.449684 -1803.518597
85231    gdb_85232             CC1CC(=O)C2(C)OC12       2.72966    1.503100    1.095070   2.8022   75.46 -0.2383 -0.0254  0.2129  1145.3881  0.157990 -423.052928 -423.044128 -423.043183 -423.086216  33.164 -1878.533533 -1889.898348 -1900.566629 -1749.911130
85232    gdb_85233             CC1CC(=O)C2(O)CC12       2.75984    1.479000    1.096570   2.7720   75.84 -0.2413 -0.0202  0.2212  1132.6823  0.158816 -423.051210 -423.042741 -423.041797 -423.083888  33.160 -1877.455472 -1889.027993 -1899.696901 -1748.450290
85233    gdb_85234             CC1NC(=O)C2(C)CC12       2.64604    1.531310    1.124430   3.7149   79.57 -0.2353  0.0326  0.2678  1144.8093  0.171592 -403.197587 -403.188780 -403.187836 -403.230626  33.911 -1957.037419 -1969.286394 -1980.548298 -1821.521203
85234    gdb_85235             CC1NC(=O)C2(C)NC12       2.66531    1.574460    1.142060   4.0277   76.23 -0.2293  0.0279  0.2572  1115.2354  0.160018 -419.237270 -419.228572 -419.227628 -419.270244  33.206 -1833.334687 -1844.762881 -1855.431789 -1704.155057
85235    gdb_85236             CC1NC(=O)C2(C)OC12       2.69920    1.594700    1.149320   3.8600   72.43 -0.2402  0.0133  0.2534  1094.7527  0.147213 -439.121176 -439.112555 -439.111611 -439.154131  32.517 -1772.755596 -1783.343555 -1793.419467 -1650.301607
85236    gdb_85237             CC1NC(=O)C2(O)CC12       2.75392    1.547950    1.137320   3.5784   72.37 -0.2441  0.0198  0.2639  1090.5734  0.148070 -439.120155 -439.111815 -439.110871 -439.152636  32.521 -1772.114909 -1782.879198 -1792.955110 -1649.363481
85237    gdb_85238             CC1OC(=N)C2(C)CC12       2.65035    1.568710    1.140350   3.0893   80.76 -0.2501  0.0306  0.2807  1135.5925  0.171346 -403.174051 -403.165390 -403.164446 -403.206911  33.529 -1942.268367 -1954.608959 -1965.870863 -1806.639827
85238    gdb_85239             CC1OC(=N)C2(C)NC12       2.68560    1.606960    1.152540   3.5133   77.48 -0.2440  0.0233  0.2673  1108.5809  0.159818 -419.213840 -419.205321 -419.204376 -419.246597  32.752 -1818.632151 -1830.172669 -1840.840950 -1689.316351
85239    gdb_85240             CC1OC(=N)C2(C)OC12       2.72576    1.624770    1.158950   3.1262   73.75 -0.2614  0.0094  0.2708  1088.7063  0.146967 -439.098040 -439.089579 -439.088635 -439.130820  32.068 -1758.237547 -1768.925908 -1779.001820 -1635.673745
85240    gdb_85241             CC1OC(=N)C2(O)CC12       2.75494    1.586070    1.153610   2.6249   73.69 -0.2445  0.0183  0.2628  1081.4083  0.147621 -439.097028 -439.088740 -439.087796 -439.129478  32.313 -1757.602508 -1768.399428 -1778.475340 -1634.831627
85241    gdb_85242             CC1OC(=O)C2(C)CC12       2.66678    1.571930    1.147920   4.3593   75.48 -0.2589  0.0147  0.2737  1114.9611  0.159179 -423.076028 -423.067486 -423.066542 -423.108853  32.579 -1893.028991 -1904.555703 -1915.224611 -1764.116052
85242    gdb_85243             CC1OC(=O)C2(C)NC12       2.69585    1.611710    1.160080   4.9532   72.19 -0.2465  0.0073  0.2538  1088.2390  0.147579 -439.114651 -439.106235 -439.105290 -439.147392  31.845 -1768.661099 -1779.377698 -1789.452983 -1646.072824
85243    gdb_85244             CC1OC(=O)C2(C)OC12       2.73363    1.630200    1.165700   4.1919   68.48 -0.2598 -0.0075  0.2523  1068.8238  0.134740 -458.997787 -458.989438 -458.988494 -459.030535  31.159 -1707.598826 -1717.468915 -1726.951831 -1591.752507
85244    gdb_85245             CC1OC(=O)C2(N)CC12       2.67719    1.590780    1.153820   3.3184   71.87 -0.2452  0.0112  0.2564  1086.5235  0.148472 -439.120264 -439.111904 -439.110960 -439.152858  32.097 -1772.183307 -1782.935047 -1793.010959 -1649.502788
85245    gdb_85246             CC1OC(=O)C2(O)CC12       2.75243    1.594160    1.162030   3.4117   68.41 -0.2594  0.0024  0.2618  1061.0601  0.135444 -458.997126 -458.988938 -458.987994 -459.029572  31.365 -1707.184043 -1717.155161 -1726.638077 -1591.148216
85246    gdb_85247             CN1CC(=O)C2(C)CC12       2.67779    1.527130    1.118230   2.9882   79.93 -0.2147 -0.0127  0.2019  1145.0511  0.170342 -403.157408 -403.148550 -403.147606 -403.190554  33.763 -1931.824735 -1944.041707 -1955.303611 -1796.375662
85247    gdb_85248             CN1CC(=O)C2(O)CC12       2.80522    1.543190    1.129190   2.7166   73.05 -0.2212 -0.0270  0.1942  1090.7229  0.146607 -439.079332 -439.070868 -439.069923 -439.112041  32.479 -1746.498109 -1757.184587 -1767.259872 -1623.889753
85248    gdb_85249             OC1CC(=O)C2(O)CC12       2.80044    1.502540    1.106090   2.5176   69.02 -0.2471 -0.0236  0.2235  1076.0078  0.135298 -458.974504 -458.966286 -458.965342 -459.007042  31.910 -1692.988534 -1702.940827 -1712.423743 -1577.010438
85249    gdb_85250             CC1CC(=O)C2(CC2)C1       2.78973    1.321360    0.999340   2.8824   83.62 -0.2344 -0.0110  0.2234  1252.2556  0.182878 -387.126176 -387.117508 -387.116564 -387.159378  33.797 -2060.830545 -2074.055924 -2085.910825 -1919.039239
85250    gdb_85251             CC1CC(=O)C2(CC2)O1       2.45134    1.601070    1.203880   2.0183   76.36 -0.2367 -0.0215  0.2153  1097.7755  0.158264 -423.045555 -423.037070 -423.036126 -423.078766  32.586 -1873.906909 -1885.469390 -1896.138298 -1745.236188
85251    gdb_85252             CC1CC(=O)C2(CN2)C1       2.85526    1.327400    1.005780   2.5399   80.19 -0.2443 -0.0248  0.2196  1225.4109  0.171743 -403.167713 -403.159209 -403.158264 -403.200762  32.815 -1938.291215 -1950.730326 -1961.991602 -1802.781274
85252    gdb_85253             CC1CC(=O)C2(CO2)C1       2.81839    1.336490    0.999740   3.6923   76.14 -0.2384 -0.0317  0.2067  1213.7105  0.158615 -423.042176 -423.033716 -423.032772 -423.075331  32.276 -1871.786556 -1883.364725 -1894.033633 -1743.080695
85253    gdb_85254             CC1CC2(CC2)C(=N)O1       2.51776    1.549560    1.177700   3.0763   80.27 -0.2476  0.0307  0.2783  1126.5276  0.172014 -403.170978 -403.162567 -403.161623 -403.204049  32.719 -1940.340032 -1952.837501 -1964.099405 -1804.843896
85254    gdb_85255             CC1CC2(CC2)C(=O)N1       2.55148    1.499640    1.148200   3.7305   79.76 -0.2378  0.0347  0.2725  1142.9482  0.172398 -403.196084 -403.187569 -403.186625 -403.229286  32.998 -1956.094273 -1968.526481 -1979.788385 -1820.680340
85255    gdb_85256             CC1CC2(CC2)C(=O)O1       2.59007    1.527170    1.168480   4.3256   75.43 -0.2618  0.0159  0.2778  1114.8639  0.159959 -423.074175 -423.065892 -423.064948 -423.107285  31.690 -1891.866216 -1903.555454 -1914.224362 -1763.132118
85256    gdb_85257             CC1CC2(CN2)C(=N)O1       2.47221    1.610110    1.201160   4.1512   76.82 -0.2501  0.0204  0.2705  1094.0807  0.160559 -419.205690 -419.197425 -419.196480 -419.238586  31.892 -1813.517953 -1825.217858 -1835.886139 -1684.289377
85257    gdb_85258             CC1CC2(CN2)C(=O)N1       2.50788    1.547680    1.163740   4.9351   76.17 -0.2326  0.0251  0.2577  1114.3460  0.160937 -419.230492 -419.222102 -419.221158 -419.263633  32.202 -1829.081431 -1840.702898 -1851.371806 -1700.006595
85258    gdb_85259             CC1CC2(CN2)C(=O)O1       2.53794    1.582520    1.191580   5.4212   71.86 -0.2532  0.0047  0.2579  1083.1250  0.148440 -439.107957 -439.099800 -439.098855 -439.140965  30.913 -1764.460554 -1775.339678 -1785.414962 -1642.039823
85259    gdb_85260             CC1CC2(CO2)C(=N)O1       2.49288    1.629530    1.212110   3.2485   73.31 -0.2568  0.0064  0.2632  1072.3644  0.147759 -439.089115 -439.080932 -439.079988 -439.122027  31.193 -1752.637030 -1763.499838 -1773.575750 -1630.156058
85260    gdb_85261             CC1CC2(CO2)C(=O)N1       2.54791    1.551330    1.163360   4.2427   72.70 -0.2395  0.0116  0.2510  1098.0938  0.148170 -439.113710 -439.105413 -439.104469 -439.146902  31.464 -1768.070613 -1778.861886 -1788.937798 -1645.765344
85261    gdb_85262             CC1CC2(CO2)C(=O)O1       2.56910    1.592510    1.195340   4.3982   68.42 -0.2613 -0.0098  0.2515  1064.8664  0.135613 -458.990132 -458.982055 -458.981111 -459.023206  30.214 -1702.795245 -1712.836016 -1722.318932 -1587.153494
85262    gdb_85263             CC1OC(=N)C2(CC2)O1       2.55661    1.636260    1.202980   2.0305   73.79 -0.2455  0.0215  0.2670  1075.8527  0.147189 -439.095267 -439.086986 -439.086042 -439.128434  31.568 -1756.497465 -1767.298777 -1777.374689 -1634.176508
85263    gdb_85264             CC1OC(=O)C2(CC2)O1       2.82049    1.517340    1.109750   3.0804   69.70 -0.2571  0.0041  0.2612  1105.5985  0.135122 -458.998593 -458.990466 -458.989522 -459.031475  30.565 -1708.104598 -1718.113994 -1727.596910 -1592.342366
85264    gdb_85265             CN1CC(=O)C2(C1)CC2       2.50317    1.546870    1.190330   2.3726   79.36 -0.2099 -0.0166  0.1934  1116.7253  0.171220 -403.151515 -403.142941 -403.141997 -403.184786  32.829 -1928.126824 -1940.522009 -1951.783913 -1792.756190
85265    gdb_85266             CN1CC(=O)C2(CN2)C1       2.55619    1.552850    1.189110   2.0140   76.02 -0.2149 -0.0306  0.1843  1094.5533  0.160177 -419.192284 -419.183900 -419.182956 -419.225346  31.806 -1805.105567 -1816.730799 -1827.399707 -1675.981158
85266    gdb_85267             CN1CC(=O)C2(CO2)C1       2.53888    1.555970    1.187730   3.1497   71.87 -0.2157 -0.0380  0.1777  1081.9619  0.146996 -439.066202 -439.057843 -439.056899 -439.099392  31.313 -1738.258916 -1749.011283 -1759.087195 -1615.952392
85267    gdb_85268             OC1CC(=O)C2(CC2)C1       2.82113    1.332120    1.004370   2.0926   76.31 -0.2375 -0.0160  0.2215  1194.3141  0.159300 -423.049282 -423.040862 -423.039917 -423.082312  32.626 -1876.245635 -1887.848904 -1898.517184 -1747.461335
85268    gdb_85269             OC1CC(=O)C2(CN2)C1       2.88810    1.337630    1.010840   2.6436   72.94 -0.2473 -0.0296  0.2177  1167.9567  0.148155 -439.090254 -439.082015 -439.081071 -439.123095  31.632 -1753.351762 -1764.179430 -1774.255342 -1630.826238
85269    gdb_85270             OC1CC(=O)C2(CO2)C1       2.85002    1.347760    1.004920   3.5312   68.95 -0.2429 -0.0371  0.2058  1156.2127  0.134981 -458.964795 -458.956584 -458.955640 -458.997774  31.106 -1686.896049 -1696.852734 -1706.335650 -1571.194685
85270    gdb_85271               CC12CC1C(=O)CC2O       2.48119    1.510530    1.140970   2.6515   75.92 -0.2357 -0.0092  0.2265  1117.2123  0.158802 -423.051032 -423.042414 -423.041470 -423.083975  33.327 -1877.343776 -1888.822798 -1899.491706 -1748.504883
85271    gdb_85272               CC12CN1C(=O)CC2O       2.48289    1.647590    1.208870   4.5509   71.87 -0.2490 -0.0080  0.2411  1058.7626  0.146902 -439.093657 -439.085209 -439.084265 -439.126609  32.426 -1755.487175 -1766.183694 -1776.259606 -1633.031304
85272    gdb_85273               CC12NC1C(=O)CC2O       2.55225    1.522070    1.152030   3.0946   71.88 -0.2381 -0.0210  0.2170  1091.8622  0.147634 -439.093194 -439.084824 -439.083880 -439.126039  32.280 -1755.196639 -1765.942103 -1776.018015 -1632.673624
85273    gdb_85274               CC12OC1C(=O)CC2O       2.61937    1.532400    1.149810   2.0612   68.14 -0.2474 -0.0341  0.2132  1074.7514  0.134669 -458.975249 -458.966894 -458.965950 -459.008178  31.698 -1693.456028 -1703.322352 -1712.805268 -1577.723288
85274    gdb_85275               CC1CC(=O)C2CC12C       2.40451    1.501250    1.124790   3.3864   82.67 -0.2315 -0.0057  0.2258  1169.7033  0.182381 -387.126832 -387.118006 -387.117062 -387.159859  34.529 -2061.242191 -2074.368424 -2086.223324 -1919.341071
85275    gdb_85276               CC1CC(=O)C2CC12O       2.45515    1.516830    1.131700   4.0508   75.46 -0.2352 -0.0099  0.2253  1122.4203  0.158557 -423.049272 -423.040661 -423.039716 -423.082125  33.487 -1876.239360 -1887.722775 -1898.391055 -1747.343991
85276    gdb_85277               CC1CC(=O)C2NC12C       2.47903    1.515720    1.131530   3.6388   79.19 -0.2277 -0.0133  0.2144  1145.4880  0.170892 -403.167311 -403.158605 -403.157661 -403.200280  33.782 -1938.038956 -1950.351310 -1961.613214 -1802.478814
85277    gdb_85278               CC1CC(=O)C2OC12C       2.54342    1.526170    1.132170   3.2709   75.34 -0.2384 -0.0264  0.2120  1126.8845  0.158028 -423.051001 -423.042320 -423.041376 -423.084085  33.114 -1877.324323 -1888.763812 -1899.432720 -1748.573909
85278    gdb_85279               CC1CC(=O)N2CC12C       2.43455    1.563550    1.155150   4.2426   78.60 -0.2459 -0.0055  0.2404  1132.4051  0.170501 -403.171391 -403.162645 -403.161701 -403.204583  33.675 -1940.599193 -1952.886447 -1964.148351 -1805.178986
85279    gdb_85280               CC1NC(=O)C2CC12C       2.45174    1.545930    1.154050   4.0446   79.33 -0.2339  0.0309  0.2648  1134.5037  0.171612 -403.196386 -403.187677 -403.186733 -403.229288  33.839 -1956.283780 -1968.594252 -1979.856156 -1820.681595
85280    gdb_85281               CC1NC(=O)C2CC12O       2.48993    1.564660    1.161850   4.5158   72.21 -0.2376  0.0258  0.2634  1087.1241  0.147802 -439.117907 -439.109457 -439.108513 -439.150551  32.765 -1770.704269 -1781.399532 -1791.475444 -1648.055125
85281    gdb_85282               CC1NC(=O)C2NC12C       2.51477    1.560900    1.167950   4.4750   75.95 -0.2285  0.0245  0.2530  1109.2055  0.160085 -419.235460 -419.226860 -419.225916 -419.268300  33.136 -1832.198896 -1843.688585 -1854.357493 -1702.935179
85282    gdb_85283               CC1NC(=O)C2OC12C       2.58311    1.571210    1.171950   4.3635   72.11 -0.2397  0.0103  0.2501  1089.1567  0.147212 -439.119071 -439.110511 -439.109567 -439.151950  32.497 -1771.434689 -1782.060927 -1792.136839 -1648.933010
85283    gdb_85284               CC1NC(=O)N2CC12C       2.45262    1.622960    1.193690   5.0267   75.64 -0.2507  0.0358  0.2865  1094.9270  0.159590 -419.239521 -419.230847 -419.229903 -419.272545  33.085 -1834.747210 -1846.190464 -1856.859372 -1705.598955
85284    gdb_85285               CC1OC(=N)C2CC12C       2.44143    1.589550    1.176020   3.4860   80.94 -0.2490  0.0293  0.2783  1126.7402  0.171267 -403.173249 -403.164611 -403.163667 -403.206094  33.529 -1941.765105 -1954.120129 -1965.382033 -1806.127152
85285    gdb_85286               CC1OC(=N)C2CC12O       2.47286    1.611060    1.184260   3.9374   73.75 -0.2525  0.0247  0.2772  1079.3598  0.147436 -439.094040 -439.085664 -439.084719 -439.126629  32.478 -1755.727511 -1766.469210 -1776.544495 -1633.043854
85286    gdb_85287               CC1OC(=N)C2NC12C       2.50967    1.602000    1.186850   3.9711   77.67 -0.2435  0.0206  0.2641  1102.8359  0.159793 -419.212639 -419.204144 -419.203200 -419.245373  32.747 -1817.878513 -1829.434091 -1840.102999 -1688.548280
85287    gdb_85288               CC1OC(=N)C2OC12C       2.58076    1.612160    1.189640   3.6481   73.86 -0.2604  0.0069  0.2672  1083.0868  0.146914 -439.096605 -439.088149 -439.087205 -439.129386  32.093 -1757.337072 -1768.028570 -1778.104482 -1634.773897
85288    gdb_85289               CC1OC(=N)N2CC12C       2.44321    1.666440    1.213020   4.3832   77.06 -0.2520  0.0316  0.2836  1088.7065  0.159307 -419.212760 -419.204222 -419.203278 -419.245649  32.666 -1817.954441 -1829.483037 -1840.151945 -1688.721473
85289    gdb_85290               CC1OC(=O)C2CC12C       2.45645    1.588580    1.177910   4.7297   75.37 -0.2574  0.0135  0.2709  1105.9250  0.159179 -423.075155 -423.066685 -423.065741 -423.107896  32.530 -1892.481175 -1904.053069 -1914.721977 -1763.515526
85290    gdb_85291               CC1OC(=O)C2CC12O       2.48577    1.610520    1.186740   5.0312   68.27 -0.2609  0.0084  0.2693  1058.4927  0.135298 -458.995793 -458.987569 -458.986624 -459.028300  31.498 -1706.347573 -1716.296101 -1725.778389 -1590.350024
85291    gdb_85292               CC1OC(=O)C2NC12C       2.52453    1.600580    1.189020   5.3696   72.04 -0.2465  0.0041  0.2505  1082.1686  0.147632 -439.113205 -439.104863 -439.103919 -439.145846  31.789 -1767.753721 -1778.516756 -1788.592668 -1645.102695
85292    gdb_85293               CC1OC(=O)C2OC12C       2.59461    1.610590    1.191810   4.7025   68.26 -0.2600 -0.0106  0.2494  1062.6933  0.134747 -458.995963 -458.987661 -458.986716 -459.028652  31.140 -1706.454250 -1716.353832 -1725.836120 -1590.570908
85293    gdb_85294               CC1OC(=O)N2CC12C       2.45007    1.671510    1.217890   5.2865   71.61 -0.2705  0.0172  0.2877  1067.3663  0.147210 -439.117245 -439.108840 -439.107896 -439.150073  31.672 -1770.288858 -1781.012359 -1791.088271 -1647.755175
85294    gdb_85295               CN1CC(=O)C2CC12C       2.52844    1.543550    1.166090   3.3462   79.88 -0.2165 -0.0121  0.2044  1123.9598  0.170278 -403.157592 -403.148840 -403.147896 -403.190580  33.761 -1931.940196 -1944.223685 -1955.485589 -1796.391977
85295    gdb_85296               OC1CC(=O)C2CC12O       2.53092    1.528770    1.150200   3.3554   68.58 -0.2398 -0.0134  0.2264  1068.9269  0.135132 -458.973739 -458.965455 -458.964511 -459.006327  32.150 -1692.508490 -1702.419367 -1711.902283 -1576.561769
85296    gdb_85297               CC1CC(=O)C2CC1C2       2.49492    1.597710    1.191780   3.1278   81.74 -0.2316 -0.0044  0.2272  1114.4915  0.184514 -387.117605 -387.109637 -387.108692 -387.149918  32.006 -2055.452165 -2069.116801 -2080.971074 -1913.103004
85297    gdb_85298               CC1CC(=O)C2CC1O2       2.60925    1.630070    1.222110   2.9527   74.33 -0.2286 -0.0188  0.2098  1065.5256  0.160290 -423.038361 -423.030546 -423.029602 -423.070737  30.630 -1869.392609 -1881.375521 -1892.044429 -1740.197919
85298    gdb_85299               CC1NC(=O)C2CC1C2       2.43251    1.725890    1.255260   3.9675   79.01 -0.2351  0.0359  0.2710  1065.2782  0.173949 -403.190202 -403.182446 -403.181502 -403.222207  31.232 -1952.403265 -1965.311752 -1976.573656 -1816.238204
85299    gdb_85300               CC1NC(=O)C2CC1O2       2.50009    1.785090    1.301730   4.0263   71.60 -0.2332  0.0157  0.2489  1011.9223  0.149759 -439.108987 -439.101434 -439.100490 -439.140855  29.837 -1765.106888 -1776.365027 -1786.440939 -1641.970797
85300    gdb_85301               CC1OC(=N)C2CC1C2       2.40901    1.793220    1.281050   3.4519   80.44 -0.2500  0.0355  0.2855  1055.3422  0.173405 -403.164036 -403.156298 -403.155353 -403.196098  31.039 -1935.983864 -1948.903647 -1960.164924 -1799.854572
85301    gdb_85302               CC1OC(=N)C2CC1N2       2.43869    1.836180    1.318150   3.7375   76.97 -0.2389  0.0286  0.2675  1022.8518  0.162000 -419.199288 -419.191703 -419.190759 -419.231165  30.332 -1809.500640 -1821.627252 -1832.296160 -1679.632633
85302    gdb_85303               CC1OC(=N)C2CC1O2       2.47059    1.859900    1.335210   3.3909   73.13 -0.2536  0.0154  0.2690  1000.0364  0.149230 -439.083674 -439.076167 -439.075223 -439.115538  29.611 -1749.222753 -1760.509757 -1770.585669 -1626.084152
85303    gdb_85304               CC1OC(=O)C2CC1C2       2.41340    1.799120    1.287780   4.5512   75.09 -0.2561  0.0188  0.2749  1034.7661  0.161228 -423.065364 -423.057777 -423.056833 -423.097274  30.115 -1886.337235 -1898.463219 -1909.132127 -1756.850125
85304    gdb_85305               CC1OC(=O)C2CC1N2       2.45336    1.835760    1.319970   5.0095   71.64 -0.2414  0.0118  0.2532  1004.1278  0.149816 -439.099653 -439.092215 -439.091271 -439.131409  29.403 -1759.249719 -1770.580022 -1780.655934 -1636.043347
85305    gdb_85306               CC1OC(=O)C2CC1O2       2.49281    1.854320    1.333520   4.2949   67.79 -0.2487 -0.0014  0.2473   982.5921  0.137029 -458.983129 -458.975761 -458.974817 -459.014887  28.695 -1698.400799 -1708.886475 -1718.369391 -1581.933246
85306    gdb_85307               CN1CC(=O)C2CC1C2       2.55418    1.667860    1.229420   3.1122   79.10 -0.2136 -0.0090  0.2046  1072.6969  0.172451 -403.147048 -403.139148 -403.138204 -403.179320  31.286 -1925.323741 -1938.141868 -1949.403772 -1789.326226
85307    gdb_85308               OC1CC(=O)C2CC1C2       2.54659    1.615910    1.207840   2.1728   74.68 -0.2349 -0.0088  0.2261  1059.4145  0.160911 -423.042349 -423.034599 -423.033654 -423.074591  30.821 -1871.895115 -1883.918815 -1894.587095 -1742.616338
85308    gdb_85309               OC1CC(=O)C2CC1O2       2.46752    1.769720    1.335830   3.0758   67.18 -0.2397 -0.0300  0.2097   978.6240  0.137233 -458.964254 -458.956947 -458.956003 -458.996111  28.945 -1686.556567 -1697.080520 -1706.563436 -1570.151137
85309    gdb_85310               CC1CC(=O)C2CCC12       2.30261    1.655790    1.112900   2.9553   81.61 -0.2312 -0.0148  0.2164  1151.6082  0.183578 -387.119237 -387.110899 -387.109954 -387.152265  32.580 -2056.476260 -2069.908718 -2081.762990 -1914.575767
85310    gdb_85311               CC1CC(=O)C2COC12       2.42726    1.687690    1.150890   1.7895   74.78 -0.2402 -0.0232  0.2170  1091.5831  0.159888 -423.043844 -423.035795 -423.034851 -423.076559  30.785 -1872.833241 -1884.669316 -1895.338224 -1743.851276
85311    gdb_85312               CC1CC(=O)C2OCC12       2.36909    1.690990    1.142810   3.9623   74.55 -0.2311 -0.0295  0.2016  1098.5555  0.159928 -423.035904 -423.027831 -423.026887 -423.068666  30.842 -1867.850820 -1879.671834 -1890.340742 -1738.898348
85312    gdb_85313               CC1CC(=O)N2CCC12       2.07060    1.970980    1.258500   3.9320   78.60 -0.2353  0.0223  0.2576  1065.6392  0.173262 -403.178836 -403.170826 -403.169882 -403.211518  31.095 -1945.270997 -1958.020098 -1969.282002 -1809.530761
85313    gdb_85314               CC1NC(=O)C2CCC12       2.30679    1.752460    1.157740   3.8489   78.81 -0.2338  0.0319  0.2656  1107.2168  0.173240 -403.192423 -403.184320 -403.183376 -403.225019  31.722 -1953.796962 -1966.487704 -1977.749608 -1818.002760
85314    gdb_85315               CC1NC(=O)C2COC12       2.40180    1.798790    1.196740   2.8988   71.85 -0.2424  0.0233  0.2657  1048.6360  0.149501 -439.115592 -439.107734 -439.106790 -439.148131  29.936 -1769.251585 -1780.318334 -1790.394246 -1646.536553
85315    gdb_85316               CC1NC(=O)C2OCC12       2.34853    1.787020    1.170240   5.2268   71.64 -0.2302  0.0122  0.2424  1064.3143  0.149382 -439.107061 -439.099143 -439.098199 -439.139740  30.021 -1763.898306 -1774.927404 -1785.003316 -1641.271125
85316    gdb_85317               CC1NC(=O)N2CCC12       2.41087    1.799100    1.187510   4.4875   75.33 -0.2359  0.0537  0.2896  1069.7036  0.161789 -419.240477 -419.232432 -419.231487 -419.273164  30.857 -1835.347108 -1847.185066 -1857.853346 -1705.987383
85317    gdb_85318               CC1OC(=N)C2CCC12       2.28563    1.812510    1.178890   3.2230   79.80 -0.2514  0.0269  0.2783  1098.4037  0.172820 -403.168216 -403.160162 -403.159218 -403.200847  31.445 -1938.606852 -1951.328342 -1962.590246 -1802.834612
85318    gdb_85319               CC1OC(=N)C2COC12       2.37656    1.858710    1.212530   2.1879   72.89 -0.2605  0.0167  0.2772  1043.0071  0.148987 -439.091136 -439.083310 -439.082365 -439.123772  29.674 -1753.905225 -1764.992054 -1775.067339 -1631.251061
85319    gdb_85320               CC1OC(=N)C2OCC12       2.32598    1.854380    1.191570   4.3272   72.96 -0.2541  0.0060  0.2601  1055.3616  0.148974 -439.083344 -439.075488 -439.074543 -439.116077  29.725 -1749.015675 -1760.083679 -1770.158963 -1626.422379
85320    gdb_85321               CC1OC(=O)C2CCC12       2.29702    1.819460    1.186550   4.3934   74.66 -0.2579  0.0119  0.2698  1076.4258  0.160683 -423.070356 -423.062468 -423.061524 -423.102839  30.479 -1889.469760 -1901.406863 -1912.075771 -1760.342213
85321    gdb_85322               CC1OC(=O)C2COC12       2.37705    1.873780    1.223220   3.4664   67.78 -0.2659  0.0017  0.2676  1019.8915  0.136890 -458.992239 -458.984593 -458.983649 -459.024670  28.694 -1704.117406 -1714.428634 -1723.911550 -1588.072167
85322    gdb_85323               CC1OC(=O)C2NCC12       2.36175    1.831900    1.233070   4.9456   70.98 -0.2357  0.0079  0.2436  1035.3459  0.149805 -439.103699 -439.096006 -439.095062 -439.136283  29.520 -1761.788621 -1772.958909 -1783.034821 -1639.101826
85323    gdb_85324               CC1OC(=O)C2OCC12       2.32931    1.862630    1.199600   5.2697   67.59 -0.2507 -0.0074  0.2433  1033.6774  0.136779 -458.983487 -458.975762 -458.974818 -459.016100  28.831 -1698.625447 -1708.887102 -1718.370018 -1582.694415
85324    gdb_85325               CC1OC(=O)N2CCC12       2.35487    1.891140    1.221170   5.1005   71.26 -0.2524  0.0381  0.2905  1038.4893  0.149626 -439.119408 -439.111713 -439.110769 -439.151854  29.283 -1771.646160 -1782.815192 -1792.891104 -1648.872769
85325    gdb_85326               CN1CC(=O)C2CCC12       2.35053    1.735680    1.144540   2.9114   79.01 -0.2139 -0.0193  0.1945  1110.0510  0.171725 -403.153610 -403.145401 -403.144457 -403.186457  31.661 -1929.441455 -1942.065681 -1953.327585 -1793.804758
85326    gdb_85327               CN1CC(=O)C2OCC12       2.14881    1.944260    1.220360   3.4350   71.15 -0.2135 -0.0361  0.1775  1042.9830  0.148089 -439.064215 -439.056236 -439.055292 -439.097094  30.004 -1737.012055 -1748.002876 -1758.078788 -1614.510376
85327    gdb_85328               OC1CC(=O)C2CCC12       2.35230    1.682900    1.131820   2.0892   74.52 -0.2349 -0.0185  0.2164  1092.5514  0.160127 -423.043096 -423.035002 -423.034058 -423.076058  31.327 -1872.363864 -1884.171701 -1894.840609 -1743.536894
85328    gdb_85329               OC1CC(=O)C2COC12       2.45066    1.715040    1.161930   1.4396   67.77 -0.2437 -0.0279  0.2157  1040.5914  0.136165 -458.962731 -458.954900 -458.953956 -458.995267  29.638 -1685.600871 -1695.796009 -1705.278925 -1569.621520
85329    gdb_85330               OC1CC(=O)C2OCC12       2.45231    1.711700    1.167430   3.4413   67.52 -0.2353 -0.0340  0.2013  1037.8338  0.136447 -458.959998 -458.952182 -458.951237 -458.992580  29.598 -1683.885889 -1694.090440 -1703.572728 -1567.935403
85330    gdb_85331               OC1CC(=O)N2CCC12       2.18628    1.995210    1.312980   3.5500   72.01 -0.2381  0.0196  0.2577  1001.2760  0.149486 -439.105248 -439.097458 -439.096514 -439.137713  29.911 -1762.760632 -1773.870052 -1783.945964 -1639.999164
85331    gdb_85332              CC1=CC(=O)CC(O)C1       1.78282    1.676310    0.894690   2.8454   80.58 -0.2349 -0.0455  0.1894  1285.4850  0.158935 -423.073519 -423.064660 -423.063716 -423.106931  33.571 -1891.454571 -1902.782363 -1913.451271 -1762.909979
85332    gdb_85333              CC1CC(=O)C=C(C)C1       1.77418    1.647420    0.888550   4.0552   87.65 -0.2301 -0.0406  0.1895  1342.7169  0.182419 -387.149199 -387.140070 -387.139126 -387.182832  34.794 -2075.277685 -2088.213783 -2100.068683 -1933.756835
85333    gdb_85334              CC1CC(=O)C=C(C)N1       2.07808    1.595170    1.050740   5.4630   84.37 -0.2097 -0.0217  0.1880  1207.0324  0.171415 -403.203836 -403.194769 -403.193825 -403.237420  34.472 -1960.958722 -1973.044546 -1984.306450 -1825.784499
85334    gdb_85335              CC1CC(=O)C=C(N)C1       1.78763    1.682840    0.897440   5.6117   85.63 -0.2138 -0.0167  0.1972  1301.1346  0.171952 -403.207460 -403.198558 -403.197614 -403.240686  34.639 -1963.232815 -1975.422177 -1986.684081 -1827.833943
85335    gdb_85336              CC1CC(C)=CC(=O)N1       1.86369    1.666300    0.909610   4.5212   83.87 -0.2341 -0.0248  0.2092  1302.3204  0.171658 -403.215583 -403.206611 -403.205667 -403.248997  34.163 -1968.330071 -1980.475507 -1991.737411 -1833.049170
85336    gdb_85337              CC1CC(C)=CC(=O)O1       1.95167    1.659190    0.929260   5.2579   80.07 -0.2559 -0.0376  0.2182  1268.6645  0.158817 -423.092232 -423.083392 -423.082448 -423.125645  33.129 -1903.197146 -1914.536862 -1925.205770 -1774.653183
85337    gdb_85338              CC1CC(N)=CC(=N)O1       1.96154    1.694250    0.936930   5.0105   84.08 -0.2045 -0.0022  0.2023  1247.7916  0.160549 -419.246586 -419.237873 -419.236929 -419.279603  33.861 -1839.180561 -1850.599342 -1861.268250 -1710.027913
85338    gdb_85339              CC1CC(N)=CC(=O)N1       1.87037    1.711010    0.919930   5.5634   81.50 -0.2136 -0.0037  0.2099  1259.5630  0.161156 -419.271165 -419.262449 -419.261505 -419.304125  33.963 -1854.604105 -1866.021003 -1876.689911 -1725.415689
85339    gdb_85340              CC1CC(N)=CC(=O)O1       1.95645    1.705570    0.939830   6.6890   77.78 -0.2235 -0.0139  0.2096  1225.8971  0.148252 -439.149344 -439.140717 -439.139772 -439.182337  33.050 -1790.431269 -1801.015463 -1811.090748 -1668.001126
85340    gdb_85341              CC1=CC(=O)CN(C1)C       1.82544    1.726180    0.918340   4.1268   85.02 -0.2190 -0.0439  0.1751  1291.6171  0.170445 -403.178154 -403.169111 -403.168167 -403.211754  33.849 -1944.843036 -1956.943920 -1968.205824 -1809.678853
85341    gdb_85342              CN1CC(=CC(=O)C1)N       1.82927    1.774360    0.927820   5.6057   82.83 -0.2116 -0.0202  0.1914  1250.4631  0.160143 -419.235484 -419.226750 -419.225806 -419.268515  33.603 -1832.213956 -1843.619559 -1854.288467 -1703.070094
85342    gdb_85343              NC1=CC(=O)CC(O)C1       1.79737    1.713100    0.903750   4.5332   78.55 -0.2183 -0.0198  0.1985  1243.8882  0.148374 -439.132202 -439.123498 -439.122554 -439.165263  33.563 -1779.674510 -1790.210386 -1800.286298 -1657.287037
85343    gdb_85344               CC1CC(=O)C=C1C#C       2.87937    1.235390    0.908460   3.7300   87.43 -0.2395 -0.0698  0.1698  1252.1804  0.134860 -384.706413 -384.697781 -384.696837 -384.740000  32.348 -1798.110724 -1807.804483 -1817.287399 -1683.302933
85344    gdb_85345               CC1CC(=O)C=C1C#N       2.86379    1.242900    0.910030   2.5712   79.99 -0.2610 -0.0938  0.1672  1226.3764  0.124445 -400.808074 -400.799764 -400.798820 -400.841545  30.353 -1713.299745 -1722.306382 -1731.196302 -1604.796537
85345    gdb_85346               CC1NC(=O)C=C1C#C       3.06758    1.241420    0.925570   4.2644   82.51 -0.2466 -0.0573  0.1894  1217.3536  0.123633 -400.774277 -400.765647 -400.764703 -400.807701  32.099 -1692.091824 -1700.897657 -1709.787577 -1583.559122
85346    gdb_85347               CC1OC(=N)C=C1C#C       3.11560    1.257650    0.939200   3.3997   86.05 -0.2427 -0.0600  0.1827  1211.0394  0.123585 -400.752008 -400.743638 -400.742694 -400.784958  31.500 -1678.117826 -1687.086812 -1695.976732 -1569.287685
85347    gdb_85348               CC1OC(=N)C=C1C#N       3.08722    1.266480    0.941290   2.3574   79.07 -0.2685 -0.0849  0.1836  1184.9008  0.113256 -416.853480 -416.845463 -416.844518 -416.886279  29.415 -1593.188248 -1601.489564 -1609.785861 -1490.640727
85348    gdb_85349               OC1CC(=O)C=C1C#C       3.03490    1.240850    0.913120   4.1206   80.42 -0.2465 -0.0771  0.1694  1204.1991  0.111203 -420.628652 -420.620276 -420.619332 -420.661961  31.117 -1612.981764 -1621.058432 -1629.355356 -1511.114463
85349    gdb_85350               OC1CC(=O)C=C1C#N       2.99618    1.250090    0.914530   1.7708   73.04 -0.2672 -0.1003  0.1669  1179.5777  0.100772 -436.729340 -436.721286 -436.720342 -436.762518  29.145 -1527.560219 -1534.949765 -1542.653693 -1431.988088
85350    gdb_85351               CC1CC(=O)C=C1C=O       3.07669    1.190630    0.912420   0.7352   78.76 -0.2519 -0.0996  0.1523  1240.0698  0.135059 -421.880370 -421.871799 -421.870855 -421.914208  31.138 -1770.594455 -1780.325864 -1789.808780 -1655.688144
85351    gdb_85352               CC1OC(=N)C=C1C=O       3.29805    1.228040    0.941500   0.4400   78.37 -0.2613 -0.0932  0.1681  1198.0188  0.124061 -437.927825 -437.919611 -437.918667 -437.960830  30.105 -1651.768723 -1660.834973 -1669.724893 -1542.717071
85352    gdb_85353               OC1CC(=O)C=C1C=O       3.34943    1.204810    0.917920   1.7778   71.68 -0.2585 -0.1093  0.1492  1186.4593  0.111927 -457.804877 -457.796843 -457.795899 -457.837911  29.435 -1586.888685 -1595.179334 -1603.476258 -1484.592795
85353    gdb_85354               CC1CC(=O)C=CC1=O       2.77038    1.409750    1.088120   0.2224   76.20 -0.2551 -0.0950  0.1601  1112.7670  0.136075 -421.883939 -421.875708 -421.874764 -421.917046  30.689 -1772.834034 -1782.778797 -1792.261713 -1657.469015
85354    gdb_85355       C[C-]1OC(=[NH2+])C=CC1=O       2.98560    1.436410    0.976560   7.0188   85.47 -0.1711 -0.0628  0.1083  1157.7655  0.123287 -437.909860 -437.901204 -437.900259 -437.943666  31.864 -1640.495524 -1649.284415 -1658.173707 -1531.946507
85355    gdb_85356               OC1CC(=O)C=CC1=O       2.89674    1.428440    1.107860   1.2840   69.82 -0.2544 -0.0994  0.1550  1062.5103  0.112587 -457.805641 -457.797717 -457.796773 -457.838558  29.334 -1587.368102 -1595.727777 -1604.024701 -1484.998793
85356    gdb_85357                CC1C=CC(=O)CC1O       2.94110    1.318430    1.070560   3.3711   78.49 -0.2427 -0.0578  0.1849  1166.2788  0.159279 -423.065221 -423.056555 -423.055611 -423.098374  33.234 -1886.247501 -1897.696403 -1908.365311 -1757.540385
85357    gdb_85358                CC1C=CC(=O)CN1C       2.73882    1.374010    0.964470   3.8163   83.62 -0.2213 -0.0498  0.1715  1238.2343  0.170879 -403.169771 -403.160913 -403.159969 -403.203257  33.592 -1939.582628 -1951.799601 -1963.061505 -1804.346909
85358    gdb_85359                CC1CC(=O)C=CC1C       2.80421    1.309250    1.056600   3.7356   85.15 -0.2337 -0.0471  0.1866  1214.5463  0.182971 -387.137636 -387.128763 -387.127819 -387.170872  34.413 -2068.021798 -2081.118538 -2092.973438 -1926.251827
85359    gdb_85360                CC1CC(=O)C=CC1O       2.87986    1.317850    1.067900   3.5749   77.82 -0.2387 -0.0526  0.1861  1158.9153  0.159154 -423.061301 -423.052562 -423.051618 -423.094465  33.389 -1883.787666 -1895.190759 -1905.859667 -1755.087452
85360    gdb_85361                CC1CC(=O)C=CN1C       2.88595    1.333190    1.065390   5.5982   85.05 -0.2041 -0.0225  0.1816  1188.3868  0.171583 -403.189932 -403.180935 -403.179991 -403.223595  33.753 -1952.233837 -1964.363586 -1975.625490 -1817.109187
85361    gdb_85362                CC1NC(=O)C=CC1C       2.91613    1.323080    1.055600   4.3029   81.47 -0.2369 -0.0312  0.2058  1194.0799  0.172284 -403.204676 -403.195995 -403.195051 -403.237626  33.780 -1961.485830 -1973.813872 -1985.075776 -1825.913766
85362    gdb_85363                CC1NC(=O)C=CC1O       2.99722    1.333690    1.068120   3.7342   74.14 -0.2416 -0.0369  0.2047  1137.6362  0.148398 -439.127870 -439.119297 -439.118352 -439.160789  32.809 -1776.956141 -1787.574221 -1797.649505 -1654.479562
85363    gdb_85364                CC1OC(=N)C=CC1O       2.54585    1.526440    1.104090   2.9742   77.03 -0.2525 -0.0463  0.2062  1122.8810  0.148189 -439.103763 -439.095271 -439.094327 -439.136777  32.352 -1761.828781 -1772.497689 -1782.573601 -1639.411816
85364    gdb_85365                CC1OC(=O)C=CC1C       2.44383    1.515820    1.112190   4.8357   78.14 -0.2603 -0.0433  0.2170  1146.1237  0.159416 -423.082869 -423.074256 -423.073312 -423.115916  32.762 -1897.321780 -1908.803939 -1919.472847 -1768.548148
85365    gdb_85366                CC1OC(=O)C=CC1O       2.53373    1.526740    1.109650   3.4288   71.11 -0.2694 -0.0570  0.2124  1102.0128  0.135895 -459.007072 -458.998684 -458.997740 -459.040025  31.500 -1713.425247 -1723.270863 -1732.753779 -1597.707567
85366    gdb_85367                OC1CC(=O)C=CC1O       3.01421    1.346700    1.095290   2.2838   70.97 -0.2426 -0.0533  0.1893  1102.5627  0.136063 -458.991293 -458.983011 -458.982067 -459.024064  31.706 -1703.523783 -1713.435915 -1722.918831 -1587.691896
85367    gdb_85368               CC1CC(=O)C=CC=C1       2.21727    1.591070    0.970280   3.4754   86.94 -0.2382 -0.0697  0.1685  1216.2686  0.160285 -385.929359 -385.921047 -385.920103 -385.962438  31.921 -1937.668726 -1949.340393 -1960.009301 -1809.171198
85368    gdb_85369               CC1NC(=O)C=CC=C1       2.33307    1.649750    1.183300   4.0781   81.49 -0.2351 -0.0570  0.1781  1087.2037  0.149781 -401.993061 -401.984967 -401.984022 -402.025666  31.279 -1829.038133 -1839.957417 -1850.032701 -1706.620540
85369    gdb_85370               CC1OC(=N)C=CC=C1       2.23403    1.770170    1.051570   3.8095   84.91 -0.2321 -0.0601  0.1720  1142.1410  0.148785 -401.967013 -401.958962 -401.958017 -401.999608  31.169 -1812.692778 -1823.639045 -1833.714330 -1690.268910
85370    gdb_85371               CC1OC(=O)C=CC=C1       2.36321    1.711860    1.226860   4.6960   77.99 -0.2478 -0.0710  0.1767  1047.8389  0.136821 -421.866478 -421.858543 -421.857599 -421.899015  30.226 -1761.877100 -1772.007605 -1781.490521 -1646.154400
85371    gdb_85372               OC1CC(=O)C=CC=C1       2.18299    1.745920    1.131960   3.6789   79.38 -0.2450 -0.0811  0.1639  1080.6613  0.137024 -421.850621 -421.842496 -421.841552 -421.883887  30.628 -1751.926689 -1761.937968 -1771.420884 -1636.661444
85372    gdb_85373              CC1CC(=N)NC(=O)C1       1.91001    1.681820    0.928330   1.6267   79.27 -0.2555 -0.0112  0.2443  1250.7967  0.161230 -419.279721 -419.271266 -419.270322 -419.312903  32.330 -1859.973072 -1871.553750 -1882.222658 -1730.923963
85373    gdb_85374              CC1CC(=N)NC(=O)N1       1.93840    1.763190    0.953120   2.4329   75.88 -0.2533  0.0040  0.2573  1208.6400  0.150291 -435.342433 -435.334093 -435.333149 -435.375403  31.885 -1750.721245 -1761.484906 -1771.560818 -1627.916478
85374    gdb_85375              CC1CC(=N)NC(=O)O1       1.99200    1.788160    0.974960   2.2721   72.16 -0.2652 -0.0071  0.2581  1175.0422  0.137474 -455.217361 -455.209210 -455.208265 -455.250249  30.716 -1684.508377 -1694.502086 -1703.984374 -1568.389720
85375    gdb_85376              CC1CC(=N)OC(=O)C1       1.99672    1.670180    0.946100   3.4525   74.65 -0.2716 -0.0158  0.2558  1220.3848  0.148061 -439.150255 -439.141828 -439.140884 -439.183713  31.527 -1791.002930 -1801.712626 -1811.788538 -1668.864578
85376    gdb_85377              CC1CC(=N)OC(=O)N1       2.01887    1.761480    0.977900   4.3669   71.65 -0.2687 -0.0014  0.2673  1174.7132  0.137225 -455.214089 -455.205792 -455.204848 -455.247322  30.952 -1682.455168 -1692.357260 -1701.840176 -1566.553001
85377    gdb_85378              CC1CC(=N)OC(=O)O1       2.05842    1.799140    0.998480   3.8279   67.96 -0.2862 -0.0125  0.2737  1142.8862  0.124335 -475.087188 -475.079097 -475.078153 -475.120280  29.788 -1615.094587 -1624.237393 -1633.127313 -1505.841505
85378    gdb_85379              CC1CC(=O)CC(=N)O1       1.95767    1.709290    0.973050   3.8266   74.37 -0.2525 -0.0279  0.2245  1201.1840  0.147192 -439.131486 -439.122971 -439.122027 -439.164994  32.009 -1779.225213 -1789.879689 -1799.955601 -1657.118237
85379    gdb_85380              CC1CC(=O)CC(=O)C1       1.88144    1.642430    0.950340   3.7183   77.03 -0.2445 -0.0347  0.2098  1241.2828  0.158818 -423.088651 -423.080001 -423.079056 -423.122232  32.630 -1900.950037 -1912.408979 -1923.077259 -1772.511495
85380    gdb_85381              CC1CC(=O)CC(=O)N1       1.87546    1.711110    0.945840   4.5697   73.37 -0.2432 -0.0247  0.2185  1220.0491  0.147584 -439.157595 -439.148934 -439.147990 -439.191475  32.335 -1795.608846 -1806.171705 -1816.247617 -1673.735303
85381    gdb_85382              CC1CC(=O)CC(=O)O1       1.95493    1.717820    0.973770   3.9193   69.49 -0.2589 -0.0353  0.2235  1181.9438  0.134967 -459.032610 -459.024251 -459.023307 -459.065968  31.102 -1729.450572 -1739.314386 -1748.797302 -1613.987033
85382    gdb_85383              CC1CC(=O)NC(=N)N1       2.10006    1.718240    1.111340   2.2171   75.18 -0.2329 -0.0040  0.2289  1117.5593  0.150161 -435.334336 -435.326016 -435.325072 -435.367311  31.959 -1745.640304 -1756.416516 -1766.492428 -1622.838675
85383    gdb_85384              CC1CC(=O)NC(=N)O1       2.00447    1.774480    0.972240   1.7348   72.44 -0.2563 -0.0124  0.2439  1176.2833  0.137142 -455.209128 -455.200923 -455.199979 -455.242100  30.934 -1679.342096 -1689.301919 -1698.784835 -1563.276149
85384    gdb_85385              CC1CC(=O)NC(=O)C1       1.91757    1.677870    0.927530   3.2152   73.81 -0.2579 -0.0240  0.2340  1231.8504  0.148960 -439.182465 -439.174142 -439.173198 -439.215577  31.410 -1811.214995 -1821.989952 -1832.065864 -1688.859525
85385    gdb_85386              CC1CC(=O)NC(=O)N1       1.95356    1.752720    0.952210   4.0228   70.55 -0.2577 -0.0099  0.2477  1189.7023  0.138086 -455.245259 -455.237083 -455.236139 -455.278131  30.876 -1702.014624 -1711.992644 -1721.475560 -1585.885925
85386    gdb_85387              CC1CC(=O)NC(=O)O1       2.00958    1.777420    0.974600   3.3129   66.90 -0.2721 -0.0217  0.2504  1155.6694  0.125242 -475.119646 -475.111648 -475.110703 -475.152446  29.742 -1635.462274 -1644.663438 -1653.552731 -1526.025959
85387    gdb_85388              CC1OC(=N)CC(=N)O1       1.93274    1.916460    1.027250   3.8813   72.27 -0.2731  0.0030  0.2760  1143.4336  0.136468 -455.180326 -455.172159 -455.171215 -455.213243  30.817 -1661.268582 -1671.252250 -1680.735166 -1545.168121
85388    gdb_85389              CC1OC(=N)CC(=O)O1       1.93147    1.923520    1.026510   3.9091   67.35 -0.2775 -0.0105  0.2670  1124.9273  0.124156 -475.081032 -475.072998 -475.072053 -475.113867  29.943 -1611.231641 -1620.410216 -1629.299508 -1501.817290
85389    gdb_85390              CC1OC(=N)NC(=N)O1       1.99923    1.966450    1.021740   1.8620   70.14 -0.2512  0.0084  0.2596  1122.0689  0.125387 -471.239628 -471.231591 -471.230647 -471.272366  30.338 -1549.876949 -1559.053013 -1567.942933 -1440.041539
85390    gdb_85391              CC1OC(=N)NC(=O)O1       1.99750    1.979150    1.024060   1.6470   64.83 -0.2707 -0.0029  0.2679  1101.0663  0.113599 -491.150578 -491.142780 -491.141836 -491.183132  29.039 -1506.268211 -1514.705697 -1523.002621 -1403.054903
85391    gdb_85392              CN1CC(=N)NC(=O)C1       1.94442    1.782960    0.961950   1.5415   76.57 -0.2339 -0.0145  0.2193  1199.9733  0.149429 -435.307698 -435.299421 -435.298477 -435.340650  31.316 -1728.924719 -1739.727914 -1749.803826 -1606.108658
85392    gdb_85393              CN1CC(=N)OC(=O)C1       2.03279    1.770310    0.980540   3.3684   71.91 -0.2447 -0.0199  0.2248  1170.0699  0.136334 -455.178175 -455.169954 -455.169010 -455.211324  30.453 -1659.918810 -1669.868592 -1679.351508 -1543.963932
85393    gdb_85394              CN1CC(=O)CC(=O)C1       1.93286    1.708420    0.975870   3.6181   73.61 -0.2371 -0.0390  0.1981  1197.1777  0.146493 -439.117754 -439.109189 -439.108245 -439.151313  31.908 -1770.608260 -1781.231360 -1791.307272 -1648.533286
85394    gdb_85395              CN1CC(=O)NC(=O)C1       1.95400    1.776680    0.960880   3.0971   71.12 -0.2401 -0.0277  0.2125  1181.4484  0.137111 -455.209979 -455.201817 -455.200873 -455.242902  30.411 -1679.876106 -1689.862912 -1699.345828 -1563.779411
85395    gdb_85396              OC1CC(=N)NC(=O)C1       1.92951    1.701340    0.933830   1.2614   72.13 -0.2573 -0.0158  0.2415  1195.2876  0.137668 -455.202515 -455.194328 -455.193384 -455.235469  31.126 -1675.192379 -1685.163497 -1694.646413 -1559.115136
85396    gdb_85397              OC1CC(=N)OC(=O)C1       2.01879    1.687690    0.951100   2.9158   67.56 -0.2727 -0.0206  0.2521  1165.4546  0.124484 -475.072771 -475.064616 -475.063672 -475.105979  30.324 -1606.047790 -1615.150435 -1624.040355 -1496.867499
85397    gdb_85398              C1C(CC(=O)CC1=O)O       1.90200    1.657200    0.953710   2.9691   69.73 -0.2473 -0.0416  0.2057  1187.9591  0.135185 -459.011519 -459.003123 -459.002179 -459.044905  31.455 -1716.215780 -1726.056376 -1735.539292 -1600.769811
85398    gdb_85399              C1C(CC(=O)NC1=O)O       1.93651    1.698440    0.933310   2.7701   66.78 -0.2598 -0.0288  0.2310  1176.1413  0.125379 -475.105113 -475.097068 -475.096124 -475.137979  30.202 -1626.342686 -1635.514357 -1644.404277 -1516.947787
85399    gdb_85400              CC1=CC(O)CC(=O)C1       1.77776    1.675900    0.915210   3.3060   78.90 -0.2424 -0.0173  0.2252  1275.1386  0.158485 -423.064839 -423.055880 -423.054936 -423.098641  33.770 -1886.007792 -1897.272834 -1907.941742 -1757.707930
85400    gdb_85401              CC1=CC(O)CC(=O)N1       1.86943    1.676760    0.915740   3.6656   76.13 -0.2205 -0.0100  0.2106  1248.5194  0.147873 -439.140703 -439.131920 -439.130975 -439.174118  33.213 -1785.008964 -1795.495267 -1805.570551 -1662.843629
85401    gdb_85402              CC1CC(=O)CC(C)=C1       1.76332    1.665820    0.909140   2.8268   86.28 -0.2339 -0.0094  0.2245  1329.6911  0.181930 -387.140993 -387.131748 -387.130804 -387.175004  35.015 -2070.128346 -2082.991653 -2094.846553 -1928.844694
85402    gdb_85403              CC1CC(=O)NC(C)=C1       1.85666    1.670800    0.914140   3.2684   83.53 -0.2124  0.0014  0.2138  1300.0340  0.171391 -403.217456 -403.208415 -403.207471 -403.251012  34.430 -1969.505395 -1981.607534 -1992.869438 -1834.313601
85403    gdb_85404              CC1CC(=O)NC(C)=N1       1.87717    1.747270    0.941190   1.8871   79.10 -0.2498 -0.0132  0.2366  1254.2483  0.159772 -419.280427 -419.271556 -419.270612 -419.313903  33.362 -1860.416093 -1871.735728 -1882.404636 -1731.551472
85404    gdb_85405              CC1CC(=O)NC(N)=N1       1.92052    1.761710    0.951990   2.6308   75.81 -0.2360 -0.0023  0.2337  1214.6587  0.149482 -435.337244 -435.328753 -435.327809 -435.370178  32.732 -1747.465100 -1758.134008 -1768.209920 -1624.637744
85405    gdb_85406              CC1CC(=O)OC(C)=N1       1.95634    1.745060    0.963740   2.2412   74.80 -0.2693 -0.0196  0.2496  1220.7301  0.146857 -439.153773 -439.145026 -439.144082 -439.187254  32.371 -1793.210506 -1803.719400 -1813.795312 -1671.086587
85406    gdb_85407              CC1NC(=O)CC(C)=C1       1.86970    1.655460    0.932470   3.7323   83.46 -0.2363  0.0162  0.2525  1289.8845  0.171304 -403.212423 -403.203260 -403.202316 -403.246655  34.327 -1966.347142 -1978.372725 -1989.634629 -1831.579544
85407    gdb_85408              CC1NC(=O)NC(C)=C1       1.92315    1.739620    0.990200   3.4699   79.62 -0.2077  0.0186  0.2263  1224.5978  0.160252 -419.279746 -419.270629 -419.269685 -419.313863  34.129 -1859.988759 -1871.154027 -1881.822935 -1731.526372
85408    gdb_85409              CC1OC(=N)CC(C)=C1       1.96819    1.646750    0.984880   3.3084   84.12 -0.2455  0.0140  0.2595  1254.7325  0.170548 -403.182696 -403.173437 -403.172493 -403.217790  34.252 -1947.693182 -1959.658524 -1970.920428 -1813.466497
85409    gdb_85410              CC1OC(=O)CC(C)=C1       1.97164    1.635020    0.958160   4.3864   79.40 -0.2537  0.0092  0.2629  1253.3792  0.158245 -423.085354 -423.076211 -423.075267 -423.120575  33.377 -1898.881140 -1910.030719 -1920.699627 -1771.471712
85410    gdb_85411              CC1OC(=O)NC(C)=C1       2.07261    1.712400    1.046160   4.6711   75.48 -0.2215  0.0067  0.2282  1170.8012  0.147686 -439.153569 -439.144781 -439.143837 -439.187155  32.758 -1793.082495 -1803.565660 -1813.641572 -1671.024464
85411    gdb_85412               CC1(C)CC(=O)CC1O       2.39139    1.375440    1.098590   2.4759   77.96 -0.2359 -0.0160  0.2199  1191.7754  0.180581 -424.266264 -424.256694 -424.255750 -424.300130  36.828 -2012.061173 -2024.719912 -2036.574812 -1870.430509
85412    gdb_85413               CC1(C)NC(=O)CC1O       2.27288    1.465470    1.201870   3.0451   75.01 -0.2420  0.0269  0.2689  1136.5895  0.170199 -440.340944 -440.331640 -440.330696 -440.374473  35.942 -1910.319374 -1922.255850 -1933.517754 -1774.854613
85413    gdb_85414               CC1(C)OC(=N)CC1O       2.38949    1.464150    1.145740   2.8166   76.45 -0.2535  0.0309  0.2843  1151.4150  0.169717 -440.317753 -440.308369 -440.307425 -440.351419  35.814 -1895.766812 -1907.653088 -1918.914992 -1760.388021
85414    gdb_85415               CC1(C)OC(=O)CC1O       2.26909    1.526180    1.249400   4.6450   71.32 -0.2592  0.0175  0.2767  1099.9489  0.157548 -460.220156 -460.211019 -460.210075 -460.253603  34.733 -1846.794755 -1857.947472 -1868.616380 -1718.016103
85415    gdb_85416               CC1(O)CC(=O)CC1O       2.43487    1.388090    1.104810   3.0603   70.85 -0.2415 -0.0195  0.2220  1146.4008  0.157037 -460.194935 -460.185687 -460.184742 -460.228519  35.586 -1830.968351 -1842.051414 -1852.719695 -1702.275667
85416    gdb_85417               CC1CC(=N)OC1(C)C       2.18038    1.513100    1.227680   3.3672   83.00 -0.2496  0.0347  0.2842  1170.1752  0.193660 -404.392146 -404.382761 -404.381817 -404.425685  36.724 -2078.782322 -2092.445703 -2104.893599 -1930.208899
85417    gdb_85418               CC1CC(=O)CC1(C)C       2.20261    1.414030    1.152540   2.9496   84.62 -0.2333 -0.0119  0.2214  1217.3878  0.204498 -388.338789 -388.329190 -388.328246 -388.372619  37.739 -2193.904496 -2208.322770 -2221.363662 -2039.136304
85418    gdb_85419               CC1CC(=O)CC1(C)O       2.27193    1.438040    1.174860   3.0508   77.78 -0.2339 -0.0110  0.2229  1165.7827  0.180697 -424.269563 -424.260143 -424.259199 -424.303296  36.687 -2014.131325 -2026.884190 -2038.739090 -1872.417203
85419    gdb_85420               CC1CC(=O)NC1(C)C       2.31323    1.403350    1.099820   4.0111   82.18 -0.2334  0.0394  0.2727  1219.4969  0.193849 -404.415833 -404.406290 -404.405346 -404.449470  37.174 -2093.646128 -2107.210363 -2119.658259 -1945.134200
85420    gdb_85421               CC1CC(=O)OC1(C)C       2.18778    1.515810    1.222720   4.4493   77.88 -0.2582  0.0192  0.2775  1151.9678  0.181533 -424.294782 -424.285578 -424.284634 -424.328157  35.742 -2029.956474 -2042.844882 -2054.699782 -1888.017704
85421    gdb_85422               CC1NC(=O)CC1(C)C       2.32759    1.407040    1.107260   3.9348   82.09 -0.2340  0.0375  0.2716  1213.2063  0.194052 -404.413706 -404.404234 -404.403290 -404.447222  37.016 -2092.311416 -2105.920204 -2118.368100 -1943.723560
85422    gdb_85423               CC1NC(=O)CC1(C)O       2.39230    1.411650    1.113550   3.3868   75.17 -0.2361  0.0342  0.2703  1167.5911  0.170274 -440.341749 -440.332466 -440.331522 -440.375183  35.967 -1910.824518 -1922.774172 -1934.036076 -1775.300145
85423    gdb_85424               CC1NC(=O)NC1(C)C       2.28001    1.497530    1.196880   4.1317   78.44 -0.2419  0.0641  0.3060  1153.8926  0.183123 -420.475554 -420.466318 -420.465373 -420.508698  36.345 -1982.517422 -1995.385121 -2007.239394 -1840.073506
85424    gdb_85425               CC1NC(=O)OC1(C)C       2.25356    1.548320    1.227470   4.9956   74.67 -0.2572  0.0580  0.3152  1125.6587  0.170491 -440.358072 -440.348957 -440.348013 -440.391326  35.174 -1921.067348 -1933.122423 -1944.384327 -1785.430022
85425    gdb_85426               CC1OC(=N)CC1(C)C       2.32824    1.452040    1.138780   3.3225   83.22 -0.2513  0.0345  0.2858  1198.4228  0.193653 -404.390748 -404.381287 -404.380343 -404.424305  36.745 -2077.905065 -2091.520755 -2103.968651 -1929.342936
85426    gdb_85427               CC1OC(=N)CC1(C)O       2.36535    1.493810    1.182140   3.4446   76.17 -0.2515  0.0336  0.2851  1139.3417  0.169905 -440.317277 -440.308084 -440.307140 -440.350654  35.600 -1895.468118 -1907.474248 -1918.736152 -1759.907976
85427    gdb_85428               CC1OC(=N)OC1(C)C       2.28550    1.575250    1.242330   4.4904   76.10 -0.2475  0.0615  0.3090  1120.1593  0.169892 -440.328242 -440.319117 -440.318173 -440.361633  35.038 -1902.348754 -1914.397555 -1925.659459 -1766.797398
85428    gdb_85429               CC1OC(=O)CC1(C)C       2.31011    1.469820    1.175650   4.4600   77.74 -0.2595  0.0182  0.2777  1163.2306  0.181659 -424.292090 -424.282883 -424.281939 -424.325427  35.681 -2028.267220 -2041.153745 -2053.008645 -1886.304604
85429    gdb_85430               CC1OC(=O)CC1(C)O       2.37550    1.488210    1.180160   4.9331   70.98 -0.2598  0.0180  0.2778  1120.9420  0.157678 -460.219656 -460.210611 -460.209667 -460.252966  34.664 -1846.481001 -1857.691449 -1868.360357 -1717.616380
85430    gdb_85431               CC1OC(=O)NC1(C)C       2.34891    1.491630    1.161360   5.1023   74.78 -0.2573  0.0541  0.3114  1149.3445  0.170512 -440.356854 -440.347708 -440.346763 -440.390144  35.154 -1920.303042 -1932.338664 -1943.599941 -1784.688307
85431    gdb_85432               CC1OC(=O)OC1(C)C       2.28873    1.574940    1.238870   5.3671   71.00 -0.2833  0.0475  0.3308  1102.5548  0.157969 -460.236802 -460.227869 -460.226924 -460.270098  33.867 -1857.240270 -1868.520999 -1879.189280 -1728.366864
85432    gdb_85433               CC1(CC(=O)CN1C)C       2.40590    1.404150    1.121840   2.9191   82.23 -0.2156 -0.0145  0.2011  1201.1683  0.192301 -404.375648 -404.365998 -404.365053 -404.409485  37.119 -2068.429679 -2081.926770 -2094.374038 -1920.043253
85433    gdb_85434               CC1CC(=N)OC11CC1       2.46096    1.532690    1.166790   3.0861   80.52 -0.2437  0.0311  0.2748  1135.4491  0.171329 -403.164951 -403.156504 -403.155560 -403.197881  33.058 -1936.558035 -1949.032914 -1960.294818 -1800.973420
85434    gdb_85435               CC1CC(=O)CC11CC1       2.46328    1.415890    1.112270   2.8364   81.93 -0.2341 -0.0132  0.2210  1181.6726  0.182244 -387.118192 -387.109491 -387.108547 -387.151502  34.080 -2055.820513 -2069.025185 -2080.880085 -1914.096978
85435    gdb_85436               CC1CC(=O)CC11CN1       2.49810    1.424340    1.117850   3.5964   78.45 -0.2348 -0.0164  0.2184  1157.5450  0.171008 -403.159780 -403.151213 -403.150269 -403.193071  33.173 -1933.313186 -1945.712764 -1956.974668 -1797.955102
85436    gdb_85437               CC1CC(=O)CC11CO1       2.50549    1.438490    1.120590   3.0533   74.73 -0.2416 -0.0203  0.2213  1138.8617  0.158026 -423.043401 -423.034868 -423.033924 -423.076783  32.571 -1872.555254 -1884.087615 -1894.756523 -1743.991838
85437    gdb_85438               CC1CC(=O)NC11CC1       2.49657    1.464360    1.119990   3.7780   79.65 -0.2308  0.0364  0.2672  1156.1083  0.171554 -403.188729 -403.180159 -403.179215 -403.221782  33.532 -1951.478944 -1963.876639 -1975.138543 -1815.971513
85438    gdb_85439               CC1CC(=O)OC11CC1       2.46478    1.537220    1.160960   4.2335   75.42 -0.2607  0.0151  0.2758  1117.7226  0.159199 -423.067524 -423.059254 -423.058310 -423.100333  32.072 -1887.692654 -1899.390049 -1910.058957 -1758.769675
85439    gdb_85440               CC1NC(=O)CC11CC1       2.55035    1.435830    1.089420   3.8400   79.23 -0.2358  0.0380  0.2737  1168.7202  0.171947 -403.190389 -403.181887 -403.180943 -403.223455  33.232 -1952.520609 -1964.960975 -1976.222879 -1817.021335
85440    gdb_85441               CC1NC(=O)CC11CN1       2.58352    1.444580    1.090720   4.7267   75.84 -0.2372  0.0341  0.2713  1146.5546  0.160659 -419.231367 -419.223005 -419.222061 -419.264392  32.335 -1829.630501 -1841.269538 -1851.938446 -1700.482874
85441    gdb_85442               CC1NC(=O)CC11CO1       2.59321    1.455850    1.086720   4.1356   72.16 -0.2437  0.0306  0.2743  1131.2576  0.147595 -439.115186 -439.106820 -439.105875 -439.148417  31.791 -1768.996817 -1779.744791 -1789.820075 -1646.716020
85442    gdb_85443               CC1NC(=O)NC11CC1       2.57746    1.502080    1.129400   4.0068   75.98 -0.2309  0.0638  0.2947  1126.0535  0.160687 -419.248234 -419.239899 -419.238954 -419.280850  32.819 -1840.214696 -1851.870675 -1862.538956 -1710.810417
85443    gdb_85444               CC1NC(=O)OC11CC1       2.55311    1.561360    1.151350   4.8596   72.19 -0.2582  0.0552  0.3134  1097.9276  0.148214 -439.128779 -439.120633 -439.119689 -439.161470  31.479 -1777.526547 -1788.412573 -1798.488485 -1654.906895
85444    gdb_85445               CC1OC(=N)CC11CC1       2.56159    1.471960    1.117850   3.2623   80.35 -0.2523  0.0334  0.2857  1156.2960  0.171555 -403.165989 -403.157544 -403.156599 -403.198994  32.945 -1937.209389 -1949.685523 -1960.946800 -1801.671838
85445    gdb_85446               CC1OC(=N)CC11CN1       2.59828    1.479230    1.118710   4.0463   76.95 -0.2517  0.0295  0.2813  1134.6924  0.160211 -419.206647 -419.198329 -419.197385 -419.239672  32.059 -1814.118479 -1825.785126 -1836.454034 -1684.970852
85446    gdb_85447               CC1OC(=N)CC11CO1       2.61006    1.489910    1.114430   3.6516   73.21 -0.2574  0.0248  0.2822  1119.6290  0.147271 -439.089879 -439.081603 -439.080659 -439.122990  31.436 -1753.116446 -1763.920896 -1773.996808 -1630.760349
85447    gdb_85448               CC1OC(=N)OC11CC1       2.58287    1.582270    1.162220   4.3318   73.68 -0.2467  0.0584  0.3051  1095.6120  0.147547 -439.098317 -439.090159 -439.089215 -439.131175  31.343 -1758.411367 -1769.289863 -1779.365775 -1635.896510
85448    gdb_85449               CC1OC(=O)CC11CC1       2.58889    1.463710    1.113130   4.4206   75.12 -0.2600  0.0175  0.2775  1138.1890  0.159367 -423.068628 -423.060332 -423.059388 -423.101562  31.998 -1888.385424 -1900.066504 -1910.735412 -1759.540884
85449    gdb_85450               CC1OC(=O)CC11CN1       2.62170    1.473150    1.113930   4.8105   71.76 -0.2554  0.0134  0.2688  1116.3951  0.148082 -439.109304 -439.101161 -439.100217 -439.142178  31.085 -1765.305809 -1776.193717 -1786.269629 -1642.800992
85450    gdb_85451               CC1OC(=O)CC11CO1       2.63620    1.482380    1.109170   4.6311   68.05 -0.2671  0.0087  0.2758  1101.5610  0.135122 -458.992206 -458.984103 -458.983159 -459.025162  30.472 -1704.096698 -1714.121155 -1723.604071 -1588.380901
85451    gdb_85452               CC1OC(=O)NC11CC1       2.66924    1.514020    1.088700   4.9829   72.28 -0.2438  0.0524  0.2962  1121.4634  0.148121 -439.128120 -439.119941 -439.118997 -439.160835  31.598 -1777.113018 -1787.978336 -1798.054248 -1654.508427
85452    gdb_85453               CC1OC(=O)OC11CC1       2.59987    1.579260    1.154520   5.2100   68.53 -0.2760  0.0446  0.3206  1078.7712  0.135641 -459.006753 -458.998780 -458.997836 -459.039586  30.163 -1713.225072 -1723.331104 -1732.814020 -1597.432091
85453    gdb_85454               CN1CC(=O)CC12CC2       2.69325    1.441700    1.062190   2.8066   79.42 -0.2111 -0.0156  0.1955  1169.1020  0.170261 -403.149186 -403.140628 -403.139683 -403.182292  33.310 -1926.665356 -1939.070581 -1950.331857 -1791.191183
85454    gdb_85455               OC1CC(=N)OC11CC1       2.69013    1.510570    1.080910   2.7026   74.00 -0.2456  0.0279  0.2735  1119.4638  0.147585 -439.088216 -439.079933 -439.078989 -439.121070  32.008 -1752.072899 -1762.872956 -1772.948868 -1629.555532
85455    gdb_85456               OC1CC(=O)CC11CC1       2.70530    1.402670    1.042430   2.3988   75.41 -0.2350 -0.0164  0.2186  1159.4190  0.158672 -423.043397 -423.034914 -423.033970 -423.076523  32.936 -1872.552744 -1884.116480 -1894.785388 -1743.828686
85456    gdb_85457               OC1CC(=O)CC11CN1       2.71122    1.400610    1.034500   2.3948   71.50 -0.2455 -0.0249  0.2207  1144.1046  0.147702 -439.085010 -439.076772 -439.075828 -439.117970  31.851 -1750.061105 -1760.889400 -1770.965312 -1627.610254
85457    gdb_85458               OC1CC(=O)CC11CO1       2.63226    1.445150    1.151630   2.5388   68.12 -0.2440 -0.0212  0.2227  1083.4835  0.134463 -458.967123 -458.958848 -458.957904 -459.000292  31.313 -1688.356890 -1698.273415 -1707.756331 -1572.774752
85458    gdb_85459               OC1CC(=O)NC11CC1       2.57258    1.467230    1.122290   3.0681   72.83 -0.2390  0.0275  0.2665  1113.5043  0.147895 -439.113969 -439.105605 -439.104661 -439.147002  32.350 -1768.233138 -1778.982367 -1789.058279 -1645.828095
85459    gdb_85460               OC1CC(=O)OC11CC1       2.56798    1.541040    1.168550   4.5081   68.95 -0.2628  0.0135  0.2764  1073.2660  0.135441 -458.990458 -458.982402 -458.981458 -459.023203  30.870 -1702.999813 -1713.053762 -1722.536678 -1587.151611
85460    gdb_85461                CC1CC(=N)OC1C#C       2.41113    1.441710    1.071860   3.0770   78.95 -0.2604  0.0211  0.2815  1166.5529  0.147091 -401.940238 -401.931511 -401.930567 -401.973667  33.010 -1795.891225 -1806.413296 -1816.489208 -1673.990699
85461    gdb_85462                CC1CC(=N)OC1C#N       2.46284    1.440530    1.074760   3.7244   73.87 -0.2806  0.0017  0.2823  1141.6049  0.136615 -418.045091 -418.036691 -418.035747 -418.078367  31.070 -1713.083255 -1722.921341 -1732.404257 -1597.464094
85462    gdb_85463                CC1CC(=O)CC1C#C       2.26139    1.407550    1.078060   2.7289   80.57 -0.2386 -0.0171  0.2215  1188.1259  0.157795 -385.897206 -385.888220 -385.887276 -385.930938  34.213 -1917.492429 -1928.741155 -1939.410063 -1789.404664
85463    gdb_85464                CC1CC(=O)CC1C#N       2.33016    1.394130    1.071410   4.0912   75.50 -0.2538 -0.0317  0.2221  1167.8822  0.147452 -402.004739 -401.996085 -401.995140 -402.038368  32.172 -1836.366183 -1846.934062 -1857.009347 -1714.591159
85464    gdb_85465                CC1CC(=O)NC1C#C       2.38444    1.409090    1.049730   3.5595   77.65 -0.2422  0.0204  0.2626  1177.0991  0.147497 -401.966159 -401.957369 -401.956425 -401.999646  33.305 -1812.156886 -1822.639424 -1832.715336 -1690.292755
85465    gdb_85466                CC1CC(=O)OC1C#C       2.42243    1.442260    1.071960   4.3578   73.64 -0.2663  0.0088  0.2751  1145.9743  0.134924 -421.842143 -421.833575 -421.832631 -421.875471  32.046 -1746.606668 -1756.339960 -1765.822876 -1631.380328
85466    gdb_85467                CC1CC(=O)OC1C#N       2.47803    1.439790    1.074790   4.7918   68.64 -0.2855 -0.0098  0.2757  1121.2285  0.124451 -437.946199 -437.937960 -437.937016 -437.979365  30.110 -1663.298573 -1672.349136 -1681.239056 -1554.347951
85467    gdb_85468                CC1NC(=O)CC1C#C       3.08569    1.201780    0.958950   3.4871   78.11 -0.2415  0.0280  0.2695  1224.3994  0.147519 -401.968582 -401.959792 -401.958848 -402.001998  33.398 -1813.677340 -1824.159878 -1834.235790 -1691.768657
85468    gdb_85469                CC1NC(=O)CC1C#N       3.09669    1.210220    0.964320   3.0342   72.96 -0.2582  0.0113  0.2695  1194.8734  0.137219 -418.075452 -418.067003 -418.066059 -418.108748  31.343 -1732.135056 -1741.942394 -1751.425310 -1616.528445
85469    gdb_85470                CC1NC(=O)NC1C#C       2.42896    1.458740    1.085470   3.8872   74.30 -0.2495  0.0256  0.2751  1135.4179  0.136567 -418.025566 -418.016975 -418.016031 -418.058702  32.581 -1700.831142 -1710.549373 -1720.032289 -1585.124130
85470    gdb_85471                CC1NC(=O)NC1C#N       2.47703    1.459430    1.091530   4.4618   69.32 -0.2656  0.0054  0.2710  1109.0930  0.126147 -434.131028 -434.122779 -434.121834 -434.163978  30.627 -1618.405324 -1627.448984 -1636.338277 -1508.958970
85471    gdb_85472                CC1NC(=O)OC1C#C       2.99100    1.318520    1.032900   4.9417   70.78 -0.2662  0.0118  0.2780  1139.8308  0.123945 -437.902430 -437.894025 -437.893081 -437.935551  31.357 -1635.833132 -1644.779528 -1653.669448 -1526.854271
85472    gdb_85473                CC1NC(=O)OC1C#N       2.99754    1.330410    1.039450   4.9417   65.72 -0.2838 -0.0102  0.2735  1111.4152  0.113438 -454.005452 -453.997355 -453.996410 -454.038480  29.452 -1551.876193 -1560.126681 -1568.422977 -1449.216348
85473    gdb_85474                CC1OC(=N)CC1C#C       3.17807    1.212790    0.972240   2.8056   79.35 -0.2593  0.0223  0.2815  1217.5277  0.147137 -401.944203 -401.935462 -401.934518 -401.977628  33.098 -1798.379298 -1808.892584 -1818.968496 -1676.476262
85474    gdb_85475                CC1OC(=N)CC1C#N       3.18665    1.221270    0.977990   2.2753   74.14 -0.2748  0.0054  0.2803  1187.9020  0.136822 -418.050550 -418.042157 -418.041213 -418.083834  31.040 -1716.508826 -1726.351305 -1735.834221 -1600.894686
85475    gdb_85476                CC1OC(=N)NC1C#C       2.39181    1.505630    1.121490   3.4931   75.71 -0.2340  0.0220  0.2560  1121.3872  0.136082 -417.998107 -417.989543 -417.988599 -418.031322  32.394 -1683.600372 -1693.335547 -1702.818463 -1567.942933
85476    gdb_85477                CC1OC(=N)NC1C#N       2.44394    1.502010    1.123210   3.7972   70.78 -0.2522  0.0017  0.2539  1097.4087  0.125531 -434.103065 -434.094806 -434.093862 -434.136145  30.511 -1600.858290 -1609.895675 -1618.785595 -1491.493512
85477    gdb_85478                CC1OC(=N)OC1C#C       2.49542    1.503760    1.112910   4.2167   72.16 -0.2564  0.0096  0.2660  1106.3983  0.123311 -437.872557 -437.864145 -437.863200 -437.905828  31.227 -1617.087555 -1626.029559 -1634.918851 -1508.202821
85478    gdb_85479                CC1OC(=N)OC1C#N       2.54913    1.501700    1.114310   4.1048   67.25 -0.2758 -0.0117  0.2641  1082.3427  0.112777 -453.975491 -453.967392 -453.966448 -454.008625  29.322 -1533.075396 -1541.324629 -1549.621553 -1430.482067
85479    gdb_85480                CC1OC(=O)CC1C#C       3.18886    1.212010    0.972780   3.9180   73.97 -0.2636  0.0078  0.2715  1196.1349  0.135008 -421.846280 -421.837712 -421.836768 -421.879565  32.116 -1749.202673 -1758.935965 -1768.418881 -1633.949350
85480    gdb_85481                CC1OC(=O)CC1C#N       3.19485    1.221160    0.978390   1.4694   68.95 -0.2846 -0.0086  0.2760  1166.7318  0.124681 -437.952011 -437.943788 -437.942844 -437.985160  30.068 -1666.945656 -1676.006258 -1684.896178 -1557.984365
85481    gdb_85482                CC1OC(=O)NC1C#C       2.44506    1.487730    1.107650   4.6894   70.43 -0.2691  0.0152  0.2843  1107.0997  0.124118 -437.905321 -437.896932 -437.895987 -437.938476  31.259 -1637.647260 -1646.603696 -1655.492989 -1528.689735
85482    gdb_85483                CC1OC(=O)OC1C#C       2.53087    1.496050    1.108270   5.1819   66.90 -0.2901  0.0035  0.2936  1088.2934  0.111442 -457.780211 -457.771991 -457.771047 -457.813410  30.036 -1571.410548 -1579.584480 -1587.881404 -1469.218197
85483    gdb_85484                CC1OC(=O)OC1C#N       2.59381    1.490640    1.108250   5.0511   62.04 -0.3118 -0.0186  0.2932  1064.8781  0.100886 -473.882242 -473.874329 -473.873384 -473.915322  28.153 -1486.831747 -1494.309145 -1502.012445 -1390.942097
85484    gdb_85485                CN1CC(=O)CC1C#C       2.09935    1.536450    1.105480   2.2682   77.19 -0.2185 -0.0223  0.1962  1152.9487  0.145921 -401.921914 -401.913005 -401.912061 -401.955851  33.355 -1784.392750 -1794.800614 -1804.876526 -1662.810999
85485    gdb_85486                CN1CC(=O)CC1C#N       2.13876    1.512770    1.096590   4.2908   72.11 -0.2364 -0.0377  0.1988  1135.6452  0.135671 -418.028342 -418.019762 -418.018818 -418.062183  31.311 -1702.573107 -1712.298241 -1721.781157 -1587.308488
85486    gdb_85487                NC1CC(=N)OC1C#N       2.51476    1.441070    1.086410   3.3190   70.40 -0.2651 -0.0036  0.2615  1111.2939  0.125763 -434.089075 -434.080832 -434.079888 -434.122184  30.648 -1592.079439 -1601.126864 -1610.016784 -1482.732858
85487    gdb_85488        [NH3+]C1CC(=O)[N-]C1C#N       3.36573    1.252340    1.081830   8.7159   72.53 -0.2042 -0.0052  0.1990  1101.4073  0.125505 -434.040485 -434.032579 -434.031635 -434.072972  29.940 -1561.588777 -1570.847672 -1579.737592 -1451.851886
85488    gdb_85489                NC1CC(=O)OC1C#N       2.54237    1.442810    1.090920   4.6159   65.13 -0.2649 -0.0129  0.2520  1088.4220  0.113664 -453.989125 -453.981056 -453.980112 -454.022056  29.685 -1541.630853 -1549.898912 -1558.195836 -1438.910140
85489    gdb_85490                OC1CC(=N)OC1C#C       2.48199    1.454840    1.088410   2.5175   72.04 -0.2633  0.0164  0.2797  1113.9438  0.123301 -437.860062 -437.851510 -437.850566 -437.893392  31.907 -1609.246831 -1618.100982 -1626.990902 -1500.399119
85490    gdb_85491                OC1CC(=N)OC1C#N       3.02396    1.332590    1.067980   3.3941   67.63 -0.2805 -0.0101  0.2705  1099.0613  0.113011 -453.967910 -453.959887 -453.958943 -454.000849  29.590 -1528.318250 -1536.615174 -1544.912098 -1425.602557
85491    gdb_85492                OC1CC(=O)CC1C#C       2.31406    1.424900    1.095370   2.2404   73.51 -0.2421 -0.0223  0.2198  1134.4055  0.134154 -421.818128 -421.809376 -421.808432 -421.851649  33.037 -1731.537039 -1741.154870 -1750.637786 -1616.431809
85492    gdb_85493                OC1CC(=O)CC1C#N       2.39178    1.412050    1.090060   4.5480   68.52 -0.2583 -0.0375  0.2208  1113.4057  0.123771 -437.925552 -437.917117 -437.916173 -437.958995  31.016 -1650.342395 -1659.269965 -1668.159885 -1541.565592
85493    gdb_85494                OC1CC(=O)NC1C#C       2.51971    1.400490    1.073920   3.0903   70.48 -0.2468  0.0103  0.2571  1118.9756  0.124043 -437.890980 -437.882551 -437.881607 -437.924128  31.935 -1628.648154 -1637.579489 -1646.469409 -1519.686236
85494    gdb_85495                OC1CC(=O)OC1C#C       2.49432    1.455850    1.088860   4.0396   66.88 -0.2659  0.0031  0.2690  1093.3059  0.111123 -457.761813 -457.753421 -457.752477 -457.795033  30.951 -1559.865637 -1567.931638 -1576.228562 -1457.686464
85495    gdb_85496                OC1CC(=O)OC1C#N       2.55204    1.456560    1.092550   5.3960   61.94 -0.2864 -0.0161  0.2703  1068.3104  0.100610 -473.865569 -473.857502 -473.856558 -473.898653  29.018 -1476.369290 -1483.750051 -1491.453979 -1380.482149
85496    gdb_85497                CC1CC(=N)OC1C=O       2.25918    1.567560    1.139480   4.4611   73.53 -0.2545 -0.0411  0.2134  1121.4614  0.147167 -439.116610 -439.107996 -439.107051 -439.150274  31.728 -1769.890390 -1780.482741 -1790.558026 -1647.881305
85497    gdb_85498                CC1CC(=O)CC1C=O       2.51035    1.261420    0.964810   2.0696   75.64 -0.2482 -0.0361  0.2120  1242.0777  0.157501 -423.072426 -423.063313 -423.062369 -423.107118  33.231 -1890.768703 -1901.937108 -1912.606016 -1763.027324
85498    gdb_85499                CC1CC(=O)CN1C=O       2.37956    1.349240    0.970530   3.9646   73.75 -0.2508 -0.0347  0.2161  1218.8305  0.147120 -439.143827 -439.135095 -439.134151 -439.177919  31.830 -1786.969302 -1797.487608 -1807.563520 -1665.228791
85499    gdb_85500                CC1CC(=O)NC1C=O       2.49358    1.378670    1.049430   4.4377   72.63 -0.2462 -0.0404  0.2058  1163.3271  0.147324 -439.144705 -439.135961 -439.135017 -439.178502  32.132 -1787.520255 -1798.031031 -1808.106943 -1665.594629
85500    gdb_85501                CC1CC(=O)OC1C=O       2.29634    1.566980    1.156540   5.6147   68.33 -0.2672 -0.0469  0.2203  1093.5368  0.135004 -459.018509 -459.010048 -459.009104 -459.052034  30.793 -1720.602068 -1730.401876 -1739.884792 -1605.243323
85501    gdb_85502                CC1NC(=O)CC1C=O       2.60805    1.283380    0.979120   3.0182   72.85 -0.2474 -0.0343  0.2131  1209.4787  0.147295 -439.144667 -439.135786 -439.134842 -439.178987  32.306 -1787.496410 -1797.921217 -1807.997129 -1665.898971
85502    gdb_85503                CC1NC(=O)NC1C=O       2.51288    1.430510    1.075740   4.8304   68.76 -0.2477 -0.0456  0.2021  1125.0005  0.136265 -455.202978 -455.194351 -455.193407 -455.236614  31.585 -1675.482915 -1685.177930 -1694.660846 -1559.833634
85503    gdb_85504                CC1NC(=O)OC1C=O       2.62204    1.428160    1.085760   5.9062   65.35 -0.2703 -0.0446  0.2258  1104.5771  0.123828 -475.077656 -475.069283 -475.068339 -475.111217  30.155 -1609.113171 -1618.079020 -1626.968940 -1500.154391
85504    gdb_85505                CC1OC(=N)CC1C=O       2.55759    1.328680    1.015410   2.3331   73.95 -0.2596 -0.0373  0.2223  1191.5048  0.146976 -439.120533 -439.111739 -439.110795 -439.154745  31.976 -1772.352107 -1782.831508 -1792.907420 -1650.686897
85505    gdb_85506                CC1OC(=N)NC1C=O       2.13841    1.674960    1.123550   4.8167   70.42 -0.2364 -0.0455  0.1909  1105.1378  0.136059 -455.175828 -455.167363 -455.166419 -455.209392  31.121 -1658.446046 -1668.242717 -1677.725633 -1542.751584
85506    gdb_85507                CC1OC(=N)OC1C=O       2.24953    1.678890    1.173800   5.2984   66.83 -0.2601 -0.0491  0.2110  1066.2986  0.123245 -475.048200 -475.039861 -475.038917 -475.081825  30.013 -1590.629266 -1599.616450 -1608.506370 -1481.710646
85507    gdb_85508                CC1OC(=O)CC1C=O       2.61499    1.312320    1.004770   2.6682   68.82 -0.2651 -0.0436  0.2215  1176.4243  0.134763 -459.022221 -459.013575 -459.012631 -459.056381  31.045 -1722.931381 -1732.615100 -1742.098016 -1607.971105
85508    gdb_85509                CC1OC(=O)NC1C=O       2.16401    1.667450    1.119580   5.6026   65.23 -0.2661 -0.0514  0.2147  1086.7644  0.124137 -475.083252 -475.074971 -475.074027 -475.116750  29.976 -1612.624711 -1621.648291 -1630.538211 -1503.626398
85509    gdb_85510                CC1OC(=O)OC1C=O       2.28770    1.672410    1.183830   6.3664   61.71 -0.2767 -0.0545  0.2222  1042.5787  0.111395 -494.955564 -494.947420 -494.946476 -494.989087  28.830 -1544.770281 -1552.991276 -1561.288200 -1442.525219
85510    gdb_85511                CN1CC(=O)CC1C=O       2.03361    1.567800    1.061170   3.7544   72.02 -0.2250 -0.0364  0.1886  1162.3170  0.145912 -439.103920 -439.095004 -439.094059 -439.138595  32.105 -1761.927300 -1772.330145 -1782.405429 -1640.552627
85511    gdb_85512                OC1CC(=N)OC1C=O       2.80346    1.366550    1.098470   2.1242   66.30 -0.2662 -0.0621  0.2042  1097.4701  0.123911 -475.042862 -475.034738 -475.033794 -475.076196  30.112 -1587.279623 -1596.401721 -1605.291641 -1478.178398
85512    gdb_85513                OC1CC(=O)CC1C=O       3.07247    1.129960    0.944720   2.4843   69.46 -0.2446 -0.0276  0.2171  1224.3681  0.134222 -458.999105 -458.990349 -458.989405 -459.033455  31.807 -1708.425883 -1718.040576 -1727.523492 -1593.584833
85513    gdb_85514                OC1CC(=O)NC1C=O       2.58383    1.402030    1.069780   3.4261   65.64 -0.2541 -0.0396  0.2145  1110.1424  0.123749 -475.070854 -475.062383 -475.061439 -475.104474  30.871 -1604.844855 -1613.749208 -1622.639128 -1495.923098
85514    gdb_85515                OC1CC(=O)OC1C=O       2.80120    1.370770    1.102440   1.8155   61.15 -0.2721 -0.0670  0.2050  1075.1693  0.111767 -494.944538 -494.936575 -494.935631 -494.977780  29.143 -1537.851367 -1546.185941 -1554.482865 -1435.429975
85515    gdb_85516               CC1CC(=N)OC2CC12       2.48050    1.587980    1.083180   3.2037   80.43 -0.2415  0.0285  0.2700  1151.9133  0.172592 -403.158009 -403.149878 -403.148933 -403.190593  32.163 -1932.201867 -1944.875039 -1956.136316 -1796.400135
85516    gdb_85517               CC1CC(=O)CC2CC12       2.32378    1.553190    1.045960   2.8818   81.89 -0.2336 -0.0109  0.2227  1194.2113  0.183601 -387.118464 -387.110002 -387.109057 -387.152074  33.121 -2055.991195 -2069.345842 -2081.200114 -1914.455913
85517    gdb_85518               CC1CC(=O)CC2CN12       2.47428    1.548190    1.098330   1.6122   78.49 -0.2339 -0.0189  0.2150  1145.7398  0.171389 -403.153905 -403.145564 -403.144620 -403.187070  32.463 -1929.626571 -1942.167965 -1953.429869 -1794.189421
85518    gdb_85519               CC1CC(=O)CC2NC12       2.38801    1.578980    1.062810   3.6428   78.72 -0.2321 -0.0070  0.2251  1161.9828  0.172341 -403.164628 -403.156327 -403.155383 -403.197755  32.250 -1936.355350 -1948.921845 -1960.183749 -1800.894354
85519    gdb_85520               CC1CC(=O)CC2OC12       2.42109    1.591000    1.071660   2.2351   74.99 -0.2401 -0.0151  0.2250  1139.3272  0.159471 -423.048702 -423.040476 -423.039531 -423.081749  31.523 -1875.881680 -1887.606685 -1898.274966 -1747.108048
85520    gdb_85521               CC1CC(=O)CN2CC12       2.38148    1.576590    1.079830   2.7178   78.46 -0.2187 -0.0185  0.2002  1155.6542  0.171525 -403.151396 -403.143034 -403.142089 -403.184604  32.410 -1928.052150 -1940.580368 -1951.841644 -1792.641983
85521    gdb_85522               CC1CC(=O)NC2CC12       2.43958    1.558540    1.064540   3.8042   79.17 -0.2298  0.0326  0.2624  1162.1146  0.172962 -403.187922 -403.179671 -403.178727 -403.220615  32.541 -1950.972544 -1963.570415 -1974.832319 -1815.239210
85522    gdb_85523               CC1CC(=O)OC2CC12       2.49643    1.578120    1.083150   4.4301   75.10 -0.2566  0.0130  0.2697  1133.4684  0.160271 -423.059307 -423.051295 -423.050351 -423.091809  31.312 -1882.536413 -1894.395705 -1905.064613 -1753.420788
85523    gdb_85524               CC1NC(=O)CC2CC12       2.47056    1.581270    1.142490   3.9201   78.17 -0.2288  0.0375  0.2663  1120.5852  0.173244 -403.183594 -403.175379 -403.174435 -403.216549  32.326 -1948.256685 -1960.877146 -1972.139050 -1812.687758
85524    gdb_85525               CC1NC(=O)CC2NC12       2.40078    1.666680    1.125280   4.9095   76.16 -0.2342  0.0396  0.2738  1110.1507  0.161791 -419.234230 -419.226133 -419.225189 -419.266979  31.467 -1831.427060 -1843.232386 -1853.901294 -1702.106240
85525    gdb_85526               CC1NC(=O)CC2OC12       2.43678    1.677820    1.130160   4.1104   72.42 -0.2424  0.0313  0.2737  1089.9555  0.148894 -439.117915 -439.109866 -439.108922 -439.150770  30.735 -1770.709289 -1781.656183 -1791.732095 -1648.192549
85526    gdb_85527               CC1NC(=O)CN2CC12       2.40636    1.674490    1.134540   3.8182   75.87 -0.2225  0.0267  0.2492  1103.2383  0.161177 -419.224362 -419.216233 -419.215289 -419.256986  31.567 -1825.234801 -1837.020047 -1847.688955 -1695.835542
85527    gdb_85528               CC1NC(=O)NC2CC12       2.46163    1.656410    1.117270   4.0115   75.84 -0.2304  0.0591  0.2895  1109.9453  0.162031 -419.250636 -419.242559 -419.241615 -419.283096  31.823 -1841.721972 -1853.539849 -1864.208757 -1712.219802
85528    gdb_85529               CC1NC(=O)OC2CC12       2.52889    1.667610    1.130880   5.0729   72.06 -0.2530  0.0494  0.3024  1085.5356  0.149291 -439.122790 -439.114904 -439.113960 -439.155200  30.607 -1773.768395 -1784.817574 -1794.893486 -1650.972414
85529    gdb_85530               CC1OC(=N)CC2CC12       2.33551    1.715210    1.163570   3.3527   80.27 -0.2499  0.0325  0.2825  1113.0637  0.172472 -403.164770 -403.156583 -403.155639 -403.197437  32.184 -1936.444456 -1949.082487 -1960.344391 -1800.694806
85530    gdb_85531               CC1OC(=N)CC2NC12       2.57031    1.631590    1.194510   3.6622   76.29 -0.2481  0.0336  0.2817  1075.5735  0.161347 -419.200703 -419.192684 -419.191740 -419.233330  31.297 -1810.388565 -1822.242838 -1832.911746 -1680.991189
85531    gdb_85532               CC1OC(=N)CC2OC12       2.58675    1.645230    1.192960   2.3951   72.45 -0.2554  0.0261  0.2815  1058.1091  0.148399 -439.083659 -439.075671 -439.074727 -439.116478  30.597 -1749.213340 -1760.198513 -1770.274425 -1626.674010
85532    gdb_85533               CC1OC(=N)CN2CC12       2.38733    1.750500    1.186180   3.0880   77.01 -0.2374  0.0238  0.2612  1080.2408  0.160702 -419.197870 -419.189826 -419.188882 -419.230358  31.307 -1808.610832 -1820.449417 -1831.118325 -1679.126233
85533    gdb_85534               CC1OC(=N)OC2CC12       2.50354    1.744900    1.169200   4.6475   73.48 -0.2406  0.0478  0.2884  1067.9663  0.148293 -439.088295 -439.080367 -439.079423 -439.120916  30.682 -1752.122472 -1763.145295 -1773.221207 -1629.458895
85534    gdb_85535               CC1OC(=O)CC2CC12       2.34697    1.713100    1.157090   4.3844   75.27 -0.2591  0.0164  0.2755  1097.2505  0.160213 -423.066525 -423.058469 -423.057524 -423.099118  31.303 -1887.065773 -1898.897455 -1909.565735 -1758.007252
85535    gdb_85536               CC1OC(=O)CC2NC12       2.56634    1.635210    1.187090   4.7695   71.16 -0.2537  0.0194  0.2731  1059.6073  0.149060 -439.102217 -439.094315 -439.093371 -439.134888  30.408 -1760.858652 -1771.897791 -1781.973703 -1638.226451
85536    gdb_85537               CC1OC(=O)CC2OC12       2.42789    1.747480    1.164110   4.6701   68.56 -0.2654  0.0128  0.2782  1056.5415  0.135856 -458.990610 -458.982685 -458.981741 -459.023472  29.746 -1703.095194 -1713.231347 -1722.714263 -1587.320411
85537    gdb_85538               CC1OC(=O)CN2CC12       2.39445    1.749240    1.176720   3.6031   71.90 -0.2370  0.0070  0.2439  1065.7643  0.148397 -439.099082 -439.091145 -439.090200 -439.131563  30.453 -1758.891412 -1769.908587 -1779.983872 -1636.139984
85538    gdb_85539               CC1OC(=O)NC2CC12       2.45057    1.728500    1.151310   4.8652   72.14 -0.2417  0.0482  0.2899  1075.3423  0.149157 -439.125686 -439.117762 -439.116817 -439.158127  30.726 -1775.585661 -1786.610994 -1796.686279 -1652.809133
85539    gdb_85540               CC1OC(=O)OC2CC12       2.51884    1.742160    1.167720   5.4321   68.42 -0.2742  0.0353  0.3095  1050.2136  0.136254 -458.996160 -458.988403 -458.987459 -459.028577  29.606 -1706.577869 -1716.819443 -1726.302359 -1590.523844
85540    gdb_85541               CN1CC(=N)OC2CC12       2.44940    1.695210    1.090520   3.2105   78.19 -0.2190  0.0303  0.2494  1123.1060  0.160255 -419.188579 -419.180458 -419.179514 -419.221225  31.431 -1802.780646 -1814.570913 -1825.239821 -1673.395193
85541    gdb_85542               CN1CC(=O)CC2CC12       2.42795    1.604930    1.054380   2.8569   79.77 -0.2166 -0.0100  0.2065  1159.6852  0.171547 -403.151298 -403.143012 -403.142068 -403.184067  32.308 -1927.990655 -1940.566562 -1951.828466 -1792.305011
85542    gdb_85543               CN1CC(=O)NC2CC12       2.50788    1.626560    1.096770   3.7834   76.56 -0.2121  0.0291  0.2412  1118.9900  0.160967 -419.215806 -419.207640 -419.206696 -419.248424  31.747 -1819.865834 -1831.627862 -1842.296771 -1690.462810
85543    gdb_85544               CN1CC(=O)OC2CC12       2.46894    1.685540    1.086950   4.4386   73.01 -0.2250  0.0130  0.2380  1105.7202  0.147961 -439.089840 -439.081838 -439.080894 -439.122409  30.569 -1753.091974 -1764.068361 -1774.144273 -1630.395766
85544    gdb_85545               OC1CC(=N)OC2CC12       2.54077    1.597810    1.091240   1.9802   73.38 -0.2471  0.0224  0.2695  1099.3371  0.149075 -439.081517 -439.073631 -439.072687 -439.113929  30.929 -1747.869216 -1758.918395 -1768.994307 -1625.074490
85545    gdb_85546               OC1CC(=O)CC2CC12       2.18780    1.740590    1.227690   3.0513   74.29 -0.2402 -0.0172  0.2230  1065.2308  0.160291 -423.040987 -423.032781 -423.031837 -423.074072  31.800 -1871.040448 -1882.778004 -1893.446912 -1742.290661
85546    gdb_85547               OC1CC(=O)CC2NC12       2.44755    1.586650    1.073770   3.7969   71.31 -0.2397 -0.0141  0.2256  1107.2795  0.149172 -439.089773 -439.081837 -439.080893 -439.122577  30.813 -1753.049930 -1764.067734 -1774.143646 -1630.501188
85547    gdb_85548               OC1CC(=O)CC2OC12       2.28576    1.798410    1.268260   3.9162   67.45 -0.2475 -0.0219  0.2256  1009.5148  0.136491 -458.970967 -458.963242 -458.962298 -459.003547  29.781 -1690.769035 -1701.030689 -1710.513605 -1574.817294
85548    gdb_85549               OC1CC(=O)CN2CC12       2.61790    1.618890    1.254410   2.9308   71.40 -0.2297 -0.0166  0.2131  1029.1482  0.148196 -439.073986 -439.066101 -439.065156 -439.106417  30.868 -1743.143446 -1754.193252 -1764.268536 -1620.360642
85549    gdb_85550               OC1CC(=O)NC2CC12       2.49718    1.567250    1.071930   2.6508   72.15 -0.2353  0.0271  0.2624  1109.6999  0.149432 -439.111353 -439.103357 -439.102413 -439.143837  31.325 -1766.591575 -1777.571727 -1787.647639 -1643.842029
85550    gdb_85551               OC1CC(=O)OC2CC12       2.54873    1.718340    1.288430   4.1834   67.76 -0.2547  0.0141  0.2688   998.5683  0.136814 -458.982982 -458.975341 -458.974397 -459.015147  29.801 -1698.308555 -1708.622921 -1718.105837 -1582.096399
85551    gdb_85552                CC1=CCC(=O)CC1O       2.64236    1.387720    1.045330   2.9252   77.97 -0.2404 -0.0195  0.2210  1181.5635  0.158671 -423.064404 -423.055452 -423.054508 -423.098163  33.684 -1885.734826 -1897.004260 -1907.673168 -1757.407980
85552    gdb_85553                CC1=CNC(=O)CC1O       2.85652    1.328310    1.026310   3.4345   76.21 -0.2199 -0.0122  0.2078  1177.8246  0.148188 -439.139150 -439.130366 -439.129422 -439.172528  33.083 -1784.034442 -1794.520118 -1804.596030 -1661.845890
85553    gdb_85554                CC1CC(=O)CC=C1C       2.62512    1.307490    0.937940   2.9855   85.49 -0.2324 -0.0089  0.2235  1293.2370  0.182327 -387.137961 -387.128877 -387.127933 -387.171768  34.808 -2068.225738 -2081.190074 -2093.044974 -1926.814075
85554    gdb_85555                CC1CC(=O)NC=C1C       2.81904    1.301130    0.922550   3.3112   83.59 -0.2082  0.0014  0.2096  1276.8455  0.171732 -403.212922 -403.203995 -403.203050 -403.246335  34.257 -1966.660269 -1978.833944 -1990.095220 -1831.378741
85555    gdb_85556                CC1NC(=O)CC=C1C       2.75707    1.318420    0.965900   4.0068   82.69 -0.2355  0.0163  0.2518  1255.3196  0.171511 -403.210153 -403.201032 -403.200088 -403.244362  34.232 -1964.922697 -1976.974635 -1988.236539 -1830.140666
85556    gdb_85557                CC1NC(=O)NC=C1C       2.84094    1.348060    1.016180   3.5168   79.48 -0.2057  0.0172  0.2230  1202.9415  0.160532 -419.275982 -419.266974 -419.266030 -419.309743  33.938 -1857.626815 -1868.860481 -1879.529390 -1728.941035
85557    gdb_85558                CC1OC(=N)CC=C1C       2.73761    1.343470    1.052040   3.5731   83.18 -0.2450  0.0120  0.2569  1214.7095  0.170698 -403.181278 -403.172104 -403.171160 -403.215572  34.241 -1946.803374 -1958.822054 -1970.083958 -1812.074682
85558    gdb_85559                CC1OC(=N)CN=C1N       2.76155    1.415430    1.117160   5.0631   75.74 -0.2370  0.0165  0.2534  1127.7863  0.148798 -435.292764 -435.284073 -435.283129 -435.326004  32.986 -1719.553500 -1730.096906 -1740.172818 -1596.918161
85559    gdb_85560                CC1OC(=O)CC=C1C       2.77312    1.344160    1.030500   4.5381   78.26 -0.2494  0.0076  0.2571  1202.7134  0.158463 -423.083674 -423.074638 -423.073694 -423.117986  33.325 -1897.826924 -1909.043648 -1919.712556 -1769.847091
85560    gdb_85561                CC1OC(=O)CN=C1N       2.80718    1.413480    1.098320   5.5276   70.53 -0.2357  0.0120  0.2477  1113.6346  0.136312 -455.194998 -455.186332 -455.185388 -455.228505  32.219 -1670.475394 -1680.145935 -1689.628851 -1554.745164
85561    gdb_85562                CC1OC(=O)NC=C1C       2.90250    1.373360    1.065800   4.5970   75.56 -0.2182  0.0057  0.2240  1158.7088  0.147835 -439.150232 -439.141455 -439.140510 -439.183705  32.697 -1790.988497 -1801.478565 -1811.553850 -1668.859558
85562    gdb_85563                NC1=NCC(=O)CC1O       2.85298    1.392150    1.089160   4.8978   70.50 -0.2200 -0.0133  0.2066  1110.1282  0.136502 -455.173729 -455.165165 -455.164220 -455.207609  32.204 -1657.128905 -1666.863452 -1676.345740 -1541.632736
85563    gdb_85564                CC1CC(=N)OCC1=O       2.79506    1.379870    0.972090   0.5946   73.66 -0.2517 -0.0327  0.2190  1191.8266  0.147594 -439.125152 -439.116581 -439.115636 -439.158778  31.837 -1775.250571 -1785.869906 -1795.945191 -1653.217641
85564    gdb_85565                CC1CC(=O)CCC1=O       2.59603    1.380890    0.968320   0.2507   75.65 -0.2489 -0.0330  0.2159  1213.6378  0.159042 -423.086760 -423.077991 -423.077047 -423.120577  32.598 -1899.763417 -1911.147685 -1921.816594 -1771.472967
85565    gdb_85566                CC1CC(=O)CNC1=O       2.77064    1.363060    0.955170   0.9383   72.59 -0.2497 -0.0301  0.2196  1199.4028  0.148011 -439.154390 -439.145730 -439.144786 -439.188268  32.049 -1793.597680 -1804.161166 -1814.237078 -1671.722882
85566    gdb_85567                CC1CC(=O)COC1=N       2.76807    1.387150    0.977840   0.6903   73.54 -0.2517 -0.0324  0.2193  1186.6107  0.147549 -439.124244 -439.115716 -439.114772 -439.157810  31.850 -1774.680793 -1785.327111 -1795.403023 -1652.610212
85567    gdb_85568                CC1CC(=O)COC1=O       2.74321    1.410740    1.114170   1.8855   68.06 -0.2610 -0.0384  0.2226  1098.6510  0.135381 -459.022436 -459.013980 -459.013036 -459.055959  30.934 -1723.066295 -1732.869241 -1742.352157 -1607.706296
85568    gdb_85569                CC1CC(=O)NCC1=O       2.76922    1.353200    0.952090   1.2872   72.47 -0.2485 -0.0307  0.2178  1203.7318  0.148049 -439.154686 -439.146014 -439.145070 -439.188488  32.042 -1793.783422 -1804.339379 -1814.415291 -1671.860934
85569    gdb_85570                CC1CC(=O)OCC1=O       2.80913    1.373990    0.968860   2.1464   68.51 -0.2618 -0.0387  0.2231  1173.7037  0.135276 -459.025647 -459.017186 -459.016242 -459.059246  30.978 -1725.081227 -1734.881035 -1744.363951 -1609.768918
85570    gdb_85571                CC1NC(=N)COC1=O       2.80093    1.421780    1.101960   2.3531   70.59 -0.2374 -0.0018  0.2357  1108.8808  0.137129 -455.188176 -455.179747 -455.178803 -455.221598  31.217 -1666.194527 -1676.013788 -1685.496704 -1550.410959
85571    gdb_85572                CC1NC(=O)CCC1=O       2.73871    1.383040    0.968220   1.3824   72.68 -0.2462 -0.0312  0.2150  1190.6824  0.148160 -439.156186 -439.147619 -439.146674 -439.190003  31.970 -1794.724686 -1805.346531 -1815.421815 -1672.811610
85572    gdb_85573                CC1NC(=O)CNC1=O       2.79940    1.395340    1.018990   0.6823   69.98 -0.2510  0.0135  0.2645  1145.5598  0.137634 -455.222647 -455.214050 -455.213106 -455.257302  31.217 -1687.825390 -1697.539229 -1707.022145 -1572.815540
85573    gdb_85574                CC1NC(=O)COC1=N       2.77186    1.423090    1.104870   1.8208   70.47 -0.2519  0.0096  0.2615  1107.1177  0.137198 -455.191555 -455.183164 -455.182220 -455.224918  31.099 -1668.314880 -1678.157986 -1687.640902 -1552.494289
85574    gdb_85575                CC1NC(=O)COC1=O       2.80680    1.420720    1.085820   2.6894   65.60 -0.2616 -0.0062  0.2554  1095.7444  0.124799 -475.092064 -475.083712 -475.082768 -475.125703  30.245 -1618.154321 -1627.133347 -1636.023267 -1509.244486
85575    gdb_85576                CC1NC(=O)NCC1=O       2.82362    1.419370    1.080350   1.1361   68.67 -0.2455 -0.0350  0.2105  1107.8890  0.137363 -455.212721 -455.204302 -455.203358 -455.246248  31.254 -1681.596736 -1691.422272 -1700.905188 -1565.879056
85576    gdb_85577                CC1NC(=O)OCC1=O       2.84897    1.448990    1.092270   2.7662   65.19 -0.2598 -0.0454  0.2143  1083.2327  0.124602 -475.084811 -475.076564 -475.075619 -475.118375  30.116 -1613.602998 -1622.647913 -1631.537205 -1504.646100
85577    gdb_85578                CC1OC(=N)CCC1=O       2.75483    1.425700    1.083070   0.7530   73.38 -0.2506 -0.0332  0.2174  1129.3502  0.147654 -439.127318 -439.118789 -439.117845 -439.160923  31.827 -1776.609756 -1787.255446 -1797.331358 -1654.563648
85578    gdb_85579                CC1OC(=N)CNC1=O       2.80230    1.427660    1.112690   1.6885   70.48 -0.2513  0.0104  0.2618  1102.7488  0.137192 -455.193759 -455.185362 -455.184418 -455.227089  31.120 -1669.697910 -1679.537251 -1689.020167 -1553.856611
85579    gdb_85580                CC1OC(=N)COC1=N       2.75875    1.465810    1.151210   1.7744   71.89 -0.2670  0.0055  0.2725  1088.1419  0.136849 -455.164844 -455.156573 -455.155628 -455.197974  30.797 -1651.553487 -1661.471895 -1670.954183 -1535.586687
85580    gdb_85581                CC1OC(=N)COC1=O       2.79236    1.462270    1.139370   2.7959   66.77 -0.2709 -0.0105  0.2604  1073.5506  0.124507 -475.064731 -475.056543 -475.055599 -475.097877  29.944 -1601.002617 -1610.084555 -1618.974475 -1491.783421
85581    gdb_85582                CC1OC(=N)OCC1=O       2.88796    1.476030    1.020920   1.7091   67.10 -0.2537 -0.0466  0.2070  1118.5573  0.123505 -475.051955 -475.043663 -475.042719 -475.085441  30.282 -1592.985562 -1602.002239 -1610.892159 -1483.979719
85582    gdb_85583                CC1OC(=O)CCC1=O       2.76684    1.423920    1.074840   1.8908   68.37 -0.2598 -0.0392  0.2206  1113.5500  0.135375 -459.027945 -459.019551 -459.018607 -459.061485  30.937 -1726.523243 -1736.365094 -1745.848010 -1611.173911
85583    gdb_85584                CC1OC(=O)CNC1=N       2.82247    1.425270    1.119390   3.7091   70.51 -0.2410  0.0029  0.2439  1098.7192  0.136870 -455.189765 -455.181304 -455.180359 -455.223094  31.365 -1667.191639 -1676.990820 -1686.473108 -1551.349713
85584    gdb_85585                CC1OC(=O)CNC1=O       2.83015    1.427900    1.096280   2.4528   65.57 -0.2608 -0.0025  0.2583  1088.5902  0.124713 -475.094485 -475.086115 -475.085171 -475.128097  30.282 -1619.673520 -1628.641251 -1637.531171 -1510.746743
85585    gdb_85586                CC1OC(=O)COC1=N       2.79235    1.461790    1.144920   2.6113   66.70 -0.2706 -0.0086  0.2620  1070.2116  0.124512 -475.064657 -475.056495 -475.055551 -475.097740  29.928 -1600.956182 -1610.054435 -1618.944355 -1491.697452
85586    gdb_85587                CC1OC(=O)COC1=O       2.82961    1.459220    1.129110   2.3005   61.71 -0.2841 -0.0169  0.2672  1056.6774  0.112206 -494.964342 -494.956279 -494.955335 -494.997425  29.057 -1550.278555 -1558.550378 -1566.847302 -1447.757389
85587    gdb_85588                CC1OC(=O)NCC1=O       2.84529    1.454830    1.002610   2.5907   65.65 -0.2592 -0.0440  0.2151  1127.4526  0.124309 -475.087793 -475.079477 -475.078533 -475.121282  30.278 -1615.474230 -1624.475846 -1633.365766 -1506.470269
85588    gdb_85589                CC1OC(=O)OCC1=O       2.90150    1.469070    1.016580   2.6255   62.03 -0.2688 -0.0535  0.2153  1101.8984  0.111402 -494.957651 -494.949486 -494.948542 -494.991120  29.263 -1546.079892 -1554.287710 -1562.584634 -1443.800945
85589    gdb_85590                CN1CC(=N)OCC1=O       2.86470    1.433600    1.008310   1.6462   71.34 -0.2494  0.0095  0.2589  1147.4958  0.137029 -455.186428 -455.177910 -455.176966 -455.220021  30.683 -1665.097642 -1674.861054 -1684.343970 -1549.421377
85590    gdb_85591                CN1CC(=O)CCC1=O       2.83250    1.367540    0.968080   1.1141   73.26 -0.2454 -0.0307  0.2147  1189.8957  0.147917 -439.148936 -439.140229 -439.139285 -439.182919  31.618 -1790.175245 -1800.709239 -1810.785151 -1668.366336
85591    gdb_85592                CN1CC(=O)CNC1=O       2.92814    1.398970    0.984520   0.8727   69.68 -0.2427 -0.0342  0.2085  1156.0268  0.136853 -455.205287 -455.196682 -455.195738 -455.239151  31.002 -1676.931834 -1686.640653 -1696.123569 -1561.425625
85592    gdb_85593                CN1CC(=O)COC1=O       2.97512    1.418190    1.003010   2.6371   65.96 -0.2557 -0.0440  0.2117  1127.9211  0.124040 -475.077063 -475.068617 -475.067673 -475.110861  29.973 -1608.741058 -1617.661099 -1626.551019 -1499.930998
85593    gdb_85594                CN1CC(=O)NCC1=O       2.90818    1.381920    0.960260   0.6800   70.53 -0.2464  0.0158  0.2621  1174.7786  0.137407 -455.216337 -455.207633 -455.206688 -455.250605  30.911 -1683.865808 -1693.512504 -1702.994793 -1568.613113
85594    gdb_85595                CN1CC(=O)OCC1=N       2.90962    1.418450    0.999810   2.3721   71.19 -0.2319 -0.0001  0.2318  1150.1574  0.136927 -455.182181 -455.173650 -455.172706 -455.215851  30.712 -1662.432611 -1672.187866 -1681.670782 -1546.804665
85595    gdb_85596                CN1CC(=O)OCC1=O       2.91723    1.413610    0.992000   2.7121   66.38 -0.2576 -0.0047  0.2529  1137.1804  0.124695 -475.086729 -475.078298 -475.077354 -475.120392  29.825 -1614.806560 -1623.736013 -1632.625933 -1505.911786
85596    gdb_85597                OC1CC(=N)OCC1=O       2.93405    1.389600    0.989630   2.1214   66.70 -0.2668 -0.0478  0.2190  1132.4453  0.124209 -475.049859 -475.041780 -475.040836 -475.082844  30.209 -1591.670303 -1600.820640 -1609.710560 -1482.350078
85597    gdb_85598                OC1CC(=O)CCC1=O       2.70775    1.391780    0.983770   1.9601   68.55 -0.2542 -0.0467  0.2075  1154.9494  0.135801 -459.014091 -459.005868 -459.004924 -459.047282  30.876 -1717.829733 -1727.778888 -1737.261804 -1602.261400
85598    gdb_85599                OC1CC(=O)CNC1=O       2.90407    1.371640    0.971360   2.7646   65.30 -0.2570 -0.0378  0.2192  1141.2137  0.124796 -475.081475 -475.073365 -475.072421 -475.114746  30.300 -1611.509628 -1620.640511 -1629.530431 -1502.368870
85599    gdb_85600                OC1CC(=O)COC1=N       2.87816    1.419530    1.157840   1.1793   66.47 -0.2522 -0.0306  0.2216  1059.7674  0.124385 -475.047815 -475.039649 -475.038705 -475.080970  30.351 -1590.387675 -1599.483418 -1608.373338 -1481.174126
85600    gdb_85601                OC1CC(=O)COC1=O       2.91305    1.397890    0.995500   1.3619   61.40 -0.2676 -0.0471  0.2206  1110.1981  0.111926 -494.950504 -494.942563 -494.941618 -494.983472  29.356 -1541.595085 -1549.943465 -1558.239761 -1439.001756
85601    gdb_85602                OC1CC(=O)NCC1=O       2.88830    1.367220    0.971530   2.9488   65.56 -0.2555 -0.0470  0.2085  1142.8068  0.124758 -475.080462 -475.072312 -475.071368 -475.113582  30.353 -1610.873961 -1619.979744 -1628.869664 -1501.638450
85602    gdb_85603                OC1CC(=O)OCC1=O       2.94324    1.384340    0.986000   2.0667   61.68 -0.2779 -0.0543  0.2236  1114.7664  0.111896 -494.950219 -494.942249 -494.941305 -494.983172  29.351 -1541.416245 -1549.746427 -1558.043351 -1438.813504
85603    gdb_85604                CC1CC(=N)OCC=C1       2.06502    1.783560    1.155750   2.3649   81.86 -0.2501  0.0107  0.2608  1128.3068  0.172037 -403.158121 -403.149335 -403.148391 -403.192172  32.903 -1932.272148 -1944.534302 -1955.796206 -1797.390971
85604    gdb_85605                CC1CC(=O)CCC=C1       1.97774    1.777030    1.167320   2.6106   83.63 -0.2353 -0.0126  0.2227  1143.5030  0.183838 -387.124502 -387.115683 -387.114739 -387.158224  33.637 -2059.780095 -2072.910721 -2084.765621 -1918.315093
85605    gdb_85606                CC1CC(=O)COC=N1       2.29471    1.585470    1.000890   1.2140   73.64 -0.2481 -0.0310  0.2171  1172.7978  0.147297 -439.103197 -439.094625 -439.093681 -439.136821  31.626 -1761.473611 -1772.092319 -1782.168231 -1639.439426
85606    gdb_85607                CC1CC(=O)NCC=C1       1.99798    1.851850    1.131890   3.5361   80.54 -0.2362  0.0099  0.2461  1130.2877  0.172740 -403.193878 -403.185147 -403.184203 -403.227497  33.223 -1954.709988 -1967.006654 -1978.268558 -1819.557727
85607    gdb_85608                CC1CC(=O)OCC=C1       2.02327    1.896490    1.155050   4.1996   76.78 -0.2578 -0.0034  0.2545  1100.1017  0.160261 -423.066890 -423.058496 -423.057551 -423.100073  31.846 -1887.294813 -1898.914398 -1909.582678 -1758.606523
85608    gdb_85609                CC1NC(=O)CCC=C1       2.18747    1.591280    1.006430   3.7237   81.31 -0.2352  0.0093  0.2445  1213.8591  0.172566 -403.196091 -403.187422 -403.186478 -403.229600  33.282 -1956.098665 -1968.434237 -1979.696141 -1820.877378
85609    gdb_85610                CC1NC(=O)NCC=C1       2.23337    1.639330    0.995920   3.3462   78.24 -0.2324  0.0106  0.2430  1192.3891  0.161967 -419.251691 -419.243208 -419.242264 -419.285134  32.197 -1842.383994 -1853.947103 -1864.616011 -1713.498666
85610    gdb_85611                CC1NC(=O)OCC=C1       2.26545    1.748070    1.172700   4.2891   73.92 -0.2506  0.0032  0.2538  1079.0631  0.149016 -439.125073 -439.116714 -439.115770 -439.158671  31.280 -1775.200998 -1785.953365 -1796.029277 -1653.150498
85611    gdb_85612                CC1OC(=N)CCC=C1       1.99242    1.874730    1.148140   2.5874   81.81 -0.2495  0.0097  0.2591  1129.6488  0.171992 -403.162245 -403.153488 -403.152544 -403.196564  32.994 -1934.859996 -1947.140347 -1958.402251 -1800.146991
85612    gdb_85613                CC1OC(=N)OCC=C1       2.22685    1.922850    1.208750   3.5617   74.94 -0.2549 -0.0023  0.2527  1051.0549  0.148129 -439.094603 -439.086292 -439.085348 -439.128076  31.296 -1756.080799 -1766.863286 -1776.939198 -1633.951860
85613    gdb_85614                CC1OC(=O)CCC=C1       2.19349    1.658550    1.042120   4.2134   77.58 -0.2569 -0.0026  0.2543  1173.5436  0.159995 -423.071437 -423.063060 -423.062116 -423.104486  32.015 -1890.148097 -1901.778349 -1912.447257 -1761.375720
85614    gdb_85615                CC1OC(=O)NCC=C1       2.21321    1.746230    1.034910   4.1497   74.52 -0.2500  0.0022  0.2522  1147.1137  0.148633 -439.127415 -439.118931 -439.117987 -439.161750  31.490 -1776.670624 -1787.344552 -1797.420464 -1655.082598
85615    gdb_85616                CC1OC(=O)OCC=C1       2.33144    1.733700    1.121970   4.5883   70.25 -0.2715 -0.0139  0.2576  1087.4714  0.136013 -458.999636 -458.991475 -458.990530 -459.032831  30.312 -1708.759090 -1718.747151 -1728.229439 -1593.193268
85616    gdb_85617                OC1CC(=N)OCC=C1       2.31500    1.560650    0.990360   3.9036   74.92 -0.2569 -0.0104  0.2465  1169.8121  0.148211 -439.082070 -439.073636 -439.072692 -439.115429  31.942 -1748.216229 -1758.921532 -1768.997444 -1626.015754
85617    gdb_85618                OC1CC(=O)CCC=C1       2.23538    1.671550    1.203760   4.0181   76.81 -0.2346 -0.0086  0.2260  1084.5736  0.160153 -423.049362 -423.040918 -423.039974 -423.082378  32.453 -1876.295836 -1887.884044 -1898.552952 -1747.502751
85618    gdb_85619                OC1CC(=O)NCC=C1       2.06509    1.929180    1.189890   4.0634   72.81 -0.2499 -0.0065  0.2434  1054.6030  0.149800 -439.118825 -439.110715 -439.109771 -439.151417  31.464 -1771.280322 -1782.188938 -1792.264850 -1648.598547
85619    gdb_85620                OC1CC(=O)OCC=C1       2.41981    1.589100    1.204150   5.3856   70.01 -0.2585 -0.0257  0.2328  1055.6535  0.136421 -458.982805 -458.974575 -458.973631 -459.016211  30.869 -1698.197486 -1708.142249 -1717.625165 -1582.764068
85620    gdb_85621               CC1CC(=CC1=O)C#C       3.53229    1.073400    0.859190   3.4960   87.96 -0.2394 -0.0698  0.1696  1316.5517  0.134901 -384.706864 -384.698189 -384.697245 -384.740531  32.302 -1798.393731 -1808.060507 -1817.543423 -1683.636140
85621    gdb_85622               CC1CC(=CC1=O)C#N       3.52527    1.074310    0.858700   2.5502   80.23 -0.2606 -0.0940  0.1666  1289.8600  0.124511 -400.808283 -400.799937 -400.798992 -400.841837  30.295 -1713.430895 -1722.414941 -1731.304234 -1604.979769
85622    gdb_85623               CN1CC(=CC1=O)C#C       3.96139    1.071560    0.852450   3.9285   84.49 -0.2404 -0.0573  0.1831  1297.6887  0.123698 -400.769261 -400.760627 -400.759683 -400.802658  31.430 -1688.944239 -1697.747562 -1706.637482 -1580.394594
85623    gdb_85624               OC1CC(=CC1=O)C#C       3.81972    1.069780    0.858800   3.3252   80.97 -0.2495 -0.0806  0.1689  1265.9125  0.111545 -420.629297 -420.621077 -420.620132 -420.662329  30.749 -1613.386507 -1621.561067 -1629.857364 -1511.345386
85624    gdb_85625               OC1CC(=CC1=O)C#N       3.79576    1.071680    0.858760   1.4004   73.23 -0.2697 -0.1051  0.1647  1239.0833  0.101069 -436.729462 -436.721543 -436.720599 -436.762392  28.815 -1527.636775 -1535.111035 -1542.814963 -1431.909022
85625    gdb_85626                CC1C=C(CC1O)C#C       3.25136    1.074770    0.913320   1.0625   88.11 -0.2314 -0.0234  0.2079  1319.9469  0.158084 -385.876766 -385.867672 -385.866728 -385.910290  34.960 -1904.666145 -1915.847100 -1926.516008 -1776.447859
85626    gdb_85627                CC1C=C(CC1O)C#N       3.27572    1.076760    0.911060   4.5675   81.49 -0.2600 -0.0398  0.2202  1294.2933  0.147711 -401.981376 -401.972546 -401.971601 -402.014900  32.920 -1821.705690 -1832.163128 -1842.238412 -1699.864778
85627    gdb_85628                CC1C=C(CN1C)C#N       3.28588    1.072100    0.848240   4.4078   86.20 -0.2218 -0.0443  0.1775  1361.7730  0.159031 -382.091353 -382.082222 -382.081278 -382.125261  33.460 -1878.446309 -1889.603419 -1900.272327 -1750.108796
85628    gdb_85629                CC1CC(=CC1C)C#C       3.24835    1.046100    0.866440   0.8211   95.10 -0.2235 -0.0148  0.2087  1398.9726  0.181608 -349.950003 -349.940571 -349.939627 -349.983817  36.337 -2086.956255 -2099.702845 -2111.557745 -1945.805008
85629    gdb_85630                CC1CC(=CC1C)C#N       3.24789    1.048660    0.867720   4.6918   88.19 -0.2586 -0.0391  0.2195  1369.0820  0.171524 -366.056279 -366.047234 -366.046289 -366.089927  34.115 -2005.041230 -2017.141486 -2028.402762 -1870.163190
85630    gdb_85631                CC1CC(=CC1O)C#C       3.35991    1.052370    0.874390   1.2495   87.72 -0.2373 -0.0292  0.2081  1346.4838  0.158206 -385.876547 -385.867354 -385.866410 -385.910304  35.018 -1904.528721 -1915.647553 -1926.316461 -1776.456644
85631    gdb_85632                CC1CC(=CC1O)C#N       3.35578    1.054600    0.874820   3.1341   80.91 -0.2722 -0.0535  0.2188  1317.9163  0.148052 -401.981256 -401.972445 -401.971500 -402.014835  32.836 -1821.630389 -1832.099749 -1842.175034 -1699.823990
85632    gdb_85633                CC1NC(=NC1C)C#N       3.19743    1.147610    0.947920   5.0670   79.63 -0.2451 -0.0461  0.1990  1261.6634  0.148549 -398.160569 -398.151822 -398.150878 -398.193916  32.669 -1773.275801 -1783.784694 -1793.860606 -1650.963629
85633    gdb_85634                CC1OC(=NC1C)C#C       3.26352    1.159690    0.945270   1.5239   82.01 -0.2434 -0.0276  0.2158  1271.9068  0.146324 -401.938734 -401.929706 -401.928762 -401.972917  33.545 -1794.947451 -1805.280642 -1815.356554 -1673.520067
85634    gdb_85635                CC1OC(=NC1C)C#N       3.26086    1.162780    0.940850   5.2772   75.92 -0.2716 -0.0537  0.2179  1248.1108  0.135889 -418.039296 -418.030579 -418.029635 -418.073259  31.632 -1709.446840 -1719.086006 -1728.568922 -1594.258778
85635    gdb_85636                OC1CC(=CC1O)C#C       3.40464    1.076360    0.908190   0.5766   80.53 -0.2381 -0.0307  0.2074  1273.0113  0.135056 -421.803401 -421.794602 -421.793658 -421.837047  33.208 -1722.295714 -1731.884052 -1741.366968 -1607.268922
85636    gdb_85637                OC1CC(=CC1O)C#N       3.39457    1.079900    0.910830   3.9831   73.70 -0.2719 -0.0530  0.2188  1243.6806  0.124817 -437.907918 -437.899481 -437.898537 -437.941372  31.096 -1639.276901 -1648.203217 -1657.093137 -1530.507001
85637    gdb_85638              CC1CC(=O)C(N1)C#C       2.33510    1.394580    1.021880   2.4653   78.09 -0.2266 -0.0266  0.2000  1208.4833  0.146516 -401.932276 -401.923357 -401.922413 -401.966166  33.518 -1790.894998 -1801.296587 -1811.372499 -1669.283754
85638    gdb_85639              CC1CC(=O)C(N1)C#N       2.39330    1.381320    1.006820   5.4700   72.92 -0.2474 -0.0465  0.2010  1193.5173  0.136066 -418.038356 -418.029755 -418.028810 -418.072212  31.575 -1708.856982 -1718.568938 -1728.051227 -1593.601776
85639    gdb_85640              CC1CC(=O)C(O1)C#C       2.36260    1.432200    1.028640   2.2456   74.70 -0.2447 -0.0320  0.2127  1183.5084  0.133695 -421.814966 -421.806156 -421.805211 -421.848791  32.657 -1729.552856 -1739.134291 -1748.616579 -1614.638388
85640    gdb_85641              CC1CC(=O)C(O1)C#N       2.39040    1.432520    1.024160   4.5831   69.67 -0.2687 -0.0526  0.2161  1162.6605  0.123220 -437.919622 -437.911130 -437.910186 -437.953341  30.721 -1646.621267 -1655.513069 -1664.402989 -1538.017656
85641    gdb_85642              CC1CC(C#C)C(=N)O1       1.98481    1.711830    1.199040   3.1349   78.51 -0.2560  0.0177  0.2737  1108.6993  0.147323 -401.941383 -401.932666 -401.931722 -401.974825  32.947 -1796.609723 -1807.138069 -1817.213981 -1674.717355
85642    gdb_85643              CC1CC(C#C)C(=O)C1       2.77110    1.185510    0.887060   3.0942   82.21 -0.2370 -0.0195  0.2175  1325.0918  0.157653 -385.896317 -385.887222 -385.886278 -385.930376  34.308 -1916.934573 -1928.114901 -1938.783809 -1789.052004
85643    gdb_85644              CC1CC(C#C)C(=O)N1       1.99802    1.655530    1.173260   3.9028   77.76 -0.2387  0.0216  0.2603  1121.7161  0.147671 -401.966797 -401.957973 -401.957029 -402.000393  33.291 -1812.557236 -1823.018439 -1833.094351 -1690.761505
85644    gdb_85645              CC1CC(C#C)C(=O)O1       2.02578    1.685690    1.201720   4.2106   73.51 -0.2592  0.0028  0.2620  1091.2244  0.135175 -421.843658 -421.835078 -421.834134 -421.877063  31.975 -1747.557344 -1757.283106 -1766.766022 -1632.379322
85645    gdb_85646              CC1CC(C#N)C(=N)O1       1.99678    1.730310    1.208860   4.8632   73.47 -0.2759 -0.0020  0.2739  1081.4640  0.137061 -418.048105 -418.039762 -418.038817 -418.081390  30.841 -1714.974567 -1724.848421 -1734.330710 -1599.361054
85646    gdb_85647              CC1CC(C#N)C(=O)C1       2.76650    1.194470    0.891930   5.8346   76.98 -0.2615 -0.0386  0.2229  1295.4742  0.147447 -402.003321 -401.994600 -401.993656 -402.037196  32.198 -1835.476375 -1846.002211 -1856.078123 -1713.855718
85647    gdb_85648              CC1CC(C#N)C(=O)N1       2.00396    1.674890    1.179860   5.7729   72.71 -0.2618  0.0017  0.2635  1095.9210  0.137457 -418.073859 -418.065420 -418.064476 -418.107285  31.153 -1731.135434 -1740.949047 -1750.431963 -1615.610399
85648    gdb_85649              CC1CC(C#N)C(=O)O1       2.03205    1.705320    1.208620   5.2895   68.58 -0.2864 -0.0177  0.2687  1065.4580  0.124905 -437.949037 -437.940828 -437.939884 -437.982288  29.885 -1665.079444 -1674.148831 -1683.038751 -1556.182159
85649    gdb_85650              CC1OC(C#C)C(=N)O1       2.08615    1.743240    1.201780   2.1248   71.50 -0.2672  0.0082  0.2754  1067.6439  0.122940 -437.863797 -437.855297 -437.854353 -437.897209  31.458 -1611.590577 -1620.477359 -1629.367279 -1502.794321
85650    gdb_85651              CC1OC(C#C)C(=O)O1       2.12985    1.715580    1.200410   2.8959   66.70 -0.2729 -0.0080  0.2650  1052.0695  0.110762 -457.765229 -457.756873 -457.755929 -457.798592  30.477 -1562.009208 -1570.097799 -1578.394723 -1459.919769
85651    gdb_85652              CC1OC(C#N)C(=N)O1       2.09369    1.763380    1.210360   4.1190   66.61 -0.2898 -0.0125  0.2774  1041.6137  0.112412 -453.967952 -453.959753 -453.958809 -454.001331  29.526 -1528.344605 -1536.531088 -1544.828012 -1425.905016
85652    gdb_85653              CC1OC(C#N)C(=O)O1       2.14183    1.725940    1.202610   4.0824   61.92 -0.3014 -0.0296  0.2718  1029.3471  0.100219 -473.867917 -473.859859 -473.858914 -473.901276  28.564 -1477.842681 -1485.229089 -1492.932390 -1382.128106
85653    gdb_85654              CN1CC(C#C)C(=O)C1       2.01064    1.686510    1.183720   2.1916   77.57 -0.2130 -0.0290  0.1840  1107.8762  0.146246 -401.921236 -401.912287 -401.911343 -401.955307  33.258 -1783.967299 -1794.350063 -1804.425975 -1662.469634
85654    gdb_85655              CN1CC(C#N)C(=O)C1       2.03117    1.694390    1.190800   4.1259   72.53 -0.2319 -0.0483  0.1836  1082.0806  0.136053 -418.027889 -418.019342 -418.018398 -418.061625  31.120 -1702.288845 -1712.034687 -1721.517603 -1586.958338
85655    gdb_85656              OC1CC(C#C)C(=O)C1       2.78804    1.197360    0.892250   2.6692   74.83 -0.2409 -0.0245  0.2164  1266.3615  0.134109 -421.818534 -421.809706 -421.808762 -421.852375  33.099 -1731.791808 -1741.361948 -1750.844864 -1616.887380
85656    gdb_85657              OC1CC(C#N)C(=O)C1       2.78142    1.207380    0.897900   5.9687   69.69 -0.2645 -0.0438  0.2208  1236.5672  0.123856 -437.925014 -437.916554 -437.915610 -437.958686  31.003 -1650.004795 -1658.916678 -1667.806598 -1541.371692
85657    gdb_85658                CC1=CC(O)CC1C#C       1.98916    1.580890    1.131030   1.8828   83.02 -0.2472  0.0084  0.2556  1168.5061  0.158004 -385.872731 -385.863464 -385.862520 -385.906797  35.032 -1902.134146 -1913.206543 -1923.875451 -1774.255970
85658    gdb_85659                CC1=CC(O)CC1C#N       2.04862    1.533240    1.109640   3.8470   77.99 -0.2648 -0.0092  0.2556  1159.1926  0.147708 -401.980937 -401.971997 -401.971053 -402.015005  32.962 -1821.430214 -1831.818625 -1841.894537 -1699.930666
85659    gdb_85660              CC1CC(C#C)C(C)=C1       2.53104    1.223580    0.909380   0.6283   91.76 -0.2339  0.0242  0.2582  1356.3060  0.181125 -349.947959 -349.938338 -349.937394 -349.982183  36.532 -2085.673626 -2098.301617 -2110.156517 -1944.779658
85660    gdb_85661              CC1CC(C#N)C(C)=C1       2.53722    1.232230    0.915470   4.0913   86.33 -0.2510  0.0074  0.2583  1326.4000  0.170934 -366.057072 -366.047812 -366.046868 -366.091175  34.390 -2005.538844 -2017.504186 -2028.766090 -1870.946321
85661    gdb_85662              CC1NC(C#N)C(C)=C1       2.41833    1.322980    0.972680   4.6145   82.88 -0.2357  0.0039  0.2396  1265.8285  0.159113 -382.094581 -382.085342 -382.084398 -382.128734  34.076 -1880.471908 -1891.561247 -1902.230155 -1752.288135
85662    gdb_85663              CC1OC(C#C)C(C)=C1       2.18219    1.481510    1.053140   1.7982   84.04 -0.2385  0.0138  0.2523  1217.9449  0.156697 -385.868411 -385.858925 -385.857981 -385.902941  35.097 -1899.423307 -1910.358279 -1921.027187 -1771.836295
85663    gdb_85664              CC1OC(C#N)C(C)=C1       2.18027    1.503050    1.066840   4.3908   78.75 -0.2579 -0.0050  0.2529  1186.9640  0.146509 -401.975459 -401.966365 -401.965421 -402.009662  33.006 -1817.992719 -1828.284495 -1838.360407 -1696.577886
85664    gdb_85665               CC1(C)C(O)CC1C#C       2.45172    1.250810    1.085750   1.5470   84.92 -0.2506  0.0503  0.3009  1234.2402  0.179373 -387.052847 -387.042659 -387.041715 -387.087201  38.740 -2014.815937 -2027.087503 -2038.942403 -1873.747522
85665    gdb_85666               CC1(C)C(O)CC1C#N       2.44844    1.262620    1.094680   4.7749   79.53 -0.2746  0.0305  0.3051  1204.2437  0.169259 -403.161702 -403.151914 -403.150970 -403.195847  36.552 -1934.519258 -1946.152648 -1957.414552 -1799.697067
85666    gdb_85667               CC1(O)C(O)CC1C#C       2.50885    1.260900    1.094890   1.6800   77.79 -0.2498  0.0510  0.3008  1190.0310  0.155667 -422.981806 -422.971853 -422.970909 -423.015934  37.649 -1833.903838 -1844.545135 -1855.214043 -1705.808543
85667    gdb_85668               CC1(O)C(O)CC1C#N       2.52456    1.266290    1.099620   3.7521   72.79 -0.2743  0.0292  0.3035  1161.8776  0.145503 -439.090999 -439.081412 -439.080468 -439.124999  35.485 -1753.819257 -1763.801042 -1773.876954 -1632.021015
85668    gdb_85669               CC1CC(C#C)C1(C)C       2.40877    1.233810    1.068580   0.8260   92.05 -0.2506  0.0505  0.3011  1292.1511  0.203011 -351.127688 -351.117356 -351.116412 -351.162109  39.844 -2198.112571 -2212.071509 -2225.112401 -2043.971261
85669    gdb_85670               CC1CC(C#C)C1(C)O       2.48835    1.237520    1.073840   0.8403   85.12 -0.2420  0.0480  0.2899  1248.5748  0.179410 -387.057853 -387.047785 -387.046841 -387.092021  38.698 -2017.957247 -2030.304114 -2042.159015 -1876.772115
85670    gdb_85671               CC1CC(C#N)C1(C)C       2.40439    1.245380    1.076960   4.2751   86.52 -0.2962  0.0308  0.3270  1261.9845  0.192923 -367.236856 -367.226914 -367.225970 -367.271086  37.663 -2118.012302 -2131.326788 -2143.774684 -1970.128511
85671    gdb_85672               CC1CC(C#N)C1(C)O       2.48646    1.248550    1.081900   3.2509   79.78 -0.2717  0.0284  0.3002  1218.5972  0.169294 -403.166825 -403.157157 -403.156213 -403.200795  36.494 -1937.733987 -1949.442677 -1960.704581 -1802.801982
85672    gdb_85673               CC1NC(C#N)C1(C)C       2.38000    1.280840    1.098450   4.6601   83.27 -0.2497  0.0185  0.2682  1232.7121  0.181474 -383.276134 -383.266309 -383.265365 -383.310296  36.942 -1994.055430 -2006.554154 -2018.409054 -1852.506342
85673    gdb_85674               CC1NC(C#N)C1(C)N       2.41561    1.285300    1.106490   4.5134   79.84 -0.2463  0.0184  0.2647  1206.9323  0.170436 -399.321447 -399.311623 -399.310679 -399.355763  36.600 -1873.885574 -1885.495745 -1896.757649 -1738.810496
85674    gdb_85675               CC1NC(C#N)C1(C)O       2.45558    1.283880    1.102960   3.5746   76.56 -0.2540  0.0158  0.2698  1189.6652  0.157791 -419.205217 -419.195648 -419.194704 -419.239145  35.808 -1813.221141 -1824.102775 -1834.771683 -1684.640154
85675    gdb_85676               CC1OC(C#C)C1(C)C       2.23143    1.344010    1.141940   1.8779   84.79 -0.2475  0.0245  0.2720  1222.7546  0.178995 -387.049808 -387.039666 -387.038722 -387.084544  38.135 -2012.908937 -2025.209369 -2037.064269 -1872.080230
85676    gdb_85677               CC1OC(C#C)C1(C)O       2.32505    1.337440    1.136160   2.3658   78.01 -0.2458  0.0213  0.2671  1183.1984  0.155335 -422.978070 -422.968206 -422.967262 -423.012382  37.016 -1831.559464 -1842.256610 -1852.925518 -1703.579631
85677    gdb_85678               CC1OC(C#N)C1(C)C       2.18247    1.374380    1.167410   4.5633   79.25 -0.2722  0.0032  0.2754  1188.5518  0.168677 -403.156035 -403.146215 -403.145271 -403.190909  36.109 -1930.963165 -1942.576474 -1953.838378 -1796.598428
85678    gdb_85679               CC1OC(C#N)C1(C)N       2.22861    1.374000    1.170130   4.8116   75.89 -0.2613  0.0028  0.2641  1164.3483  0.157751 -419.200539 -419.190809 -419.189864 -419.235225  35.693 -1810.285654 -1821.066259 -1831.734539 -1682.180319
85679    gdb_85680               CC1OC(C#N)C1(C)O       2.30477    1.356620    1.151340   3.9041   72.69 -0.2720 -0.0002  0.2718  1152.2240  0.144994 -439.084001 -439.074485 -439.073541 -439.118204  34.974 -1749.427949 -1759.454287 -1769.530199 -1627.757091
85680    gdb_85681               CN1CC(C#N)C1(C)C       2.52104    1.297120    1.116010   4.5557   83.76 -0.2233  0.0303  0.2535  1211.9638  0.180891 -383.271399 -383.261512 -383.260568 -383.305594  36.829 -1991.084174 -2003.543993 -2015.398893 -1849.555795
85681    gdb_85682               CC1CC(C#C)C11CC1       2.43753    1.355610    1.049330   0.7825   89.03 -0.2522  0.0485  0.3008  1239.1096  0.181038 -349.902895 -349.893630 -349.892686 -349.936709  35.982 -2057.395561 -2070.246945 -2082.101845 -1916.244314
85682    gdb_85683               CC1CC(C#C)C11CN1       2.45935    1.355590    1.049160   2.1241   85.44 -0.2380  0.0499  0.2879  1221.6321  0.169815 -365.945033 -365.935907 -365.934963 -365.978766  35.082 -1935.233363 -1947.282791 -1958.544695 -1800.408662
85683    gdb_85684               CC1CC(C#C)C11CO1       2.48598    1.354280    1.045200   1.7611   81.72 -0.2480  0.0438  0.2918  1208.3062  0.157069 -385.829013 -385.819977 -385.819033 -385.862715  34.349 -1874.700708 -1885.918059 -1896.586967 -1746.594118
85684    gdb_85685               CC1CC(C#N)C11CC1       2.41687    1.374960    1.061090   4.1971   83.55 -0.2830  0.0284  0.3114  1207.9483  0.170957 -366.011641 -366.002763 -366.001819 -366.045297  33.782 -1977.030483 -1989.235533 -2000.497437 -1842.157464
85685    gdb_85686               CC1CC(C#N)C11CN1       2.44203    1.373460    1.059640   5.1185   80.08 -0.2569  0.0295  0.2863  1191.0480  0.159699 -382.053513 -382.044777 -382.043833 -382.087073  32.892 -1854.701368 -1866.106344 -1876.775253 -1726.145482
85686    gdb_85687               CC1CC(C#N)C11CO1       2.47216    1.370820    1.054800   3.9347   76.45 -0.2750  0.0228  0.2978  1178.0777  0.146909 -401.936796 -401.928140 -401.927196 -401.970335  32.185 -1793.731339 -1804.297963 -1814.373875 -1671.899839
85687    gdb_85688               CC1NC(C#C)C11CO1       2.39912    1.403860    1.070480   0.8746   78.39 -0.2419  0.0301  0.2720  1178.4884  0.145606 -401.866340 -401.857426 -401.856482 -401.899940  33.635 -1749.519565 -1759.924292 -1770.000204 -1627.726343
85688    gdb_85689               CC1NC(C#N)C11CC1       2.33742    1.427920    1.090900   4.6860   80.15 -0.2481  0.0157  0.2638  1176.7427  0.159395 -382.049309 -382.040532 -382.039588 -382.082851  33.162 -1852.063321 -1863.442569 -1874.111477 -1723.496139
85689    gdb_85690               CC1NC(C#N)C11CN1       2.35529    1.426320    1.088790   5.2707   76.72 -0.2551  0.0153  0.2703  1160.3154  0.148069 -398.090566 -398.081913 -398.080969 -398.124062  32.304 -1729.348288 -1739.916167 -1749.992079 -1607.129615
85690    gdb_85691               CC1NC(C#N)C11CO1       2.37659    1.424210    1.083060   3.9116   73.09 -0.2617  0.0090  0.2706  1147.8120  0.135303 -417.973135 -417.964570 -417.963626 -418.006594  31.585 -1667.930217 -1677.664764 -1687.147680 -1552.425891
85691    gdb_85692               CC1OC(C#C)C11CC1       2.15100    1.519050    1.153010   1.8371   81.47 -0.2505  0.0215  0.2720  1159.1600  0.156874 -385.823873 -385.814791 -385.813847 -385.857833  34.362 -1871.475311 -1882.663797 -1893.332705 -1743.530619
85692    gdb_85693               CC1OC(C#C)C11CN1       2.18252    1.510850    1.145630   2.2084   77.99 -0.2471  0.0198  0.2669  1143.9063  0.145639 -401.864851 -401.855929 -401.854985 -401.898682  33.455 -1748.585204 -1758.984911 -1769.060823 -1626.936937
85693    gdb_85694               CC1OC(C#C)C11CO1       2.20954    1.505100    1.134280   1.7788   74.33 -0.2575  0.0141  0.2716  1132.9310  0.132866 -421.747498 -421.738654 -421.737710 -421.781296  32.739 -1687.216079 -1696.776178 -1706.259094 -1572.284668
85694    gdb_85695               CC1OC(C#N)C11CC1       2.12945    1.547370    1.171060   4.3836   76.10 -0.2732  0.0003  0.2735  1128.0879  0.146547 -401.929920 -401.921179 -401.920234 -401.963727  32.335 -1789.416587 -1799.929873 -1810.005157 -1667.753260
85695    gdb_85696               CC1OC(C#N)C11CN1       2.16278    1.537290    1.162010   4.8226   72.71 -0.2683 -0.0019  0.2664  1113.2956  0.135282 -417.970441 -417.961862 -417.960918 -418.004112  31.436 -1666.239708 -1675.965470 -1685.448386 -1550.868413
85696    gdb_85697               CC1OC(C#N)C11CO1       2.19107    1.530240    1.149710   3.4169   69.16 -0.2849 -0.0082  0.2768  1102.4964  0.122519 -437.852300 -437.843808 -437.842864 -437.885911  30.714 -1604.376106 -1613.267908 -1622.157828 -1495.704725
85697    gdb_85698               CN1CC(C#N)C11CC1       2.56785    1.405500    1.063850   4.5475   80.90 -0.2189  0.0280  0.2470  1177.1957  0.158844 -382.042252 -382.033434 -382.032490 -382.075851  33.016 -1847.634990 -1858.988510 -1869.657418 -1719.103576
85698    gdb_85699               OC1CC(C#C)C11CC1       2.47951    1.368700    1.058810   0.8019   81.64 -0.2568  0.0450  0.3017  1185.0822  0.157833 -385.829184 -385.820281 -385.819337 -385.862638  34.562 -1874.808012 -1886.108821 -1896.777729 -1746.545800
85699    gdb_85700               OC1CC(C#C)C11CN1       2.52018    1.363820    1.054700   1.2983   78.13 -0.2411  0.0465  0.2876  1169.1745  0.146604 -401.870715 -401.861959 -401.861015 -401.904064  33.658 -1752.264917 -1762.768790 -1772.844702 -1630.314190
85700    gdb_85701               OC1CC(C#C)C11CO1       2.52348    1.366090    1.051660   2.1911   74.34 -0.2474  0.0403  0.2876  1156.3470  0.133682 -421.752571 -421.743861 -421.742917 -421.785950  33.028 -1690.399432 -1700.043618 -1709.526534 -1575.205095
85701    gdb_85702               OC1CC(C#N)C11CC1       2.46084    1.388250    1.070260   2.6514   76.37 -0.2740  0.0246  0.2986  1154.4684  0.147713 -401.937399 -401.928884 -401.927940 -401.970698  32.358 -1794.109727 -1804.764830 -1814.840742 -1672.127625
85702    gdb_85703               OC1CC(C#N)C11CN1       2.50422    1.381640    1.064690   3.5682   72.96 -0.2601  0.0260  0.2861  1139.1268  0.136432 -417.978642 -417.970270 -417.969326 -418.011830  31.477 -1671.385909 -1681.241566 -1690.724482 -1555.711528
85703    gdb_85704               OC1CC(C#N)C11CO1       2.51061    1.382910    1.060920   2.4777   69.29 -0.2706  0.0192  0.2898  1126.6282  0.123489 -437.859798 -437.851471 -437.850527 -437.893006  30.861 -1609.081168 -1618.076510 -1626.966430 -1500.156901
85704    gdb_85705                CC1CC(C#C)C1C#C       2.38399    1.379950    0.999440   0.9685   87.31 -0.2506  0.0379  0.2885  1235.0716  0.156661 -348.680274 -348.670769 -348.669824 -348.714353  36.053 -1918.041499 -1928.965176 -1939.633457 -1790.427504
85705    gdb_85706                CC1CC(C#C)C1C#N       2.43004    1.388950    1.011930   4.0088   82.15 -0.2686  0.0209  0.2895  1205.2910  0.146475 -364.788312 -364.779173 -364.778229 -364.822270  33.877 -1837.232145 -1847.496310 -1857.572222 -1715.919595
85706    gdb_85707                CC1CC(C#N)C1C#C       2.39190    1.393820    1.008530   4.3053   82.01 -0.2707  0.0201  0.2907  1204.2926  0.146559 -364.788157 -364.779040 -364.778096 -364.822067  33.838 -1837.134881 -1847.412851 -1857.488763 -1715.792211
85707    gdb_85708                CC1CC(C#N)C1C#N       2.43533    1.391520    1.013110   6.5136   76.95 -0.3190  0.0020  0.3210  1181.5930  0.136267 -380.893208 -380.884441 -380.883497 -380.926971  31.785 -1754.451158 -1764.059576 -1773.542492 -1639.393618
85708    gdb_85709                CC1NC(C#C)C1C#N       2.36170    1.445960    1.032590   4.6324   79.05 -0.2528  0.0129  0.2657  1175.3135  0.134965 -380.826776 -380.817762 -380.816817 -380.860686  33.123 -1712.764480 -1722.217903 -1731.700192 -1597.799184
85709    gdb_85710                CC1NC(C#N)C1C#C       2.29439    1.466600    1.035060   4.6899   78.77 -0.2544  0.0094  0.2638  1171.5475  0.134912 -380.826115 -380.817078 -380.816134 -380.860087  33.192 -1712.349697 -1721.788687 -1731.271603 -1597.423306
85710    gdb_85711                CC1NC(C#N)C1C#N       2.35040    1.457130    1.037340   7.0739   73.80 -0.2730 -0.0080  0.2649  1150.0389  0.124616 -396.930501 -396.921820 -396.920875 -396.964280  31.141 -1629.248680 -1638.021883 -1646.911176 -1520.578554
85711    gdb_85712                CC1OC(C#C)C1C#C       1.89813    1.701640    1.152340   1.3814   79.17 -0.2582  0.0178  0.2760  1125.5497  0.132580 -384.601428 -384.592117 -384.591173 -384.636097  34.318 -1732.231692 -1741.499372 -1750.982288 -1618.102865
85712    gdb_85713                CC1OC(C#C)C1C#N       1.96482    1.689700    1.156380   2.5140   74.31 -0.2747  0.0014  0.2762  1099.5560  0.122272 -400.707850 -400.698880 -400.697936 -400.742526  32.211 -1650.408283 -1659.000764 -1667.890684 -1542.661223
85713    gdb_85714                CC1OC(C#N)C1C#C       1.88760    1.741810    1.173630   4.0765   74.05 -0.2798 -0.0029  0.2768  1093.4625  0.122255 -400.706473 -400.697515 -400.696571 -400.740843  32.270 -1649.544203 -1658.144214 -1667.034134 -1541.605125
85714    gdb_85715                CC1OC(C#N)C1C#N       1.92923    1.725870    1.174010   5.4282   69.23 -0.3010 -0.0206  0.2804  1072.2429  0.111899 -416.809566 -416.800953 -416.800009 -416.843793  30.256 -1565.631817 -1573.559139 -1581.856063 -1463.980380
85715    gdb_85716                CN1CC(C#C)C1C#C       2.06235    1.551730    0.994700   1.1552   85.20 -0.2244  0.0259  0.2502  1221.8853  0.144665 -364.712575 -364.703137 -364.702193 -364.746742  35.034 -1789.706496 -1799.783036 -1809.858948 -1668.525096
85716    gdb_85717                CN1CC(C#C)C1C#N       2.11140    1.549020    1.002430   4.3571   79.86 -0.2424  0.0057  0.2481  1193.9120  0.134454 -380.818938 -380.809851 -380.808907 -380.852955  32.941 -1707.846065 -1717.253680 -1726.736596 -1592.947912
85717    gdb_85718                CN1CC(C#N)C1C#C       2.06884    1.570760    1.004140   4.4415   80.03 -0.2405  0.0097  0.2503  1191.9391  0.134462 -380.819801 -380.810732 -380.809787 -380.853829  32.878 -1708.387605 -1717.806515 -1727.288804 -1593.496355
85718    gdb_85719                CN1CC(C#N)C1C#N       2.08922    1.569550    1.006340   6.7957   74.75 -0.2597 -0.0118  0.2479  1169.6157  0.124166 -396.923104 -396.914374 -396.913430 -396.956952  30.892 -1624.606996 -1633.349451 -1642.239371 -1515.980168
85719    gdb_85720                NC1CC(C#N)C1C#N       2.51878    1.390900    1.019370   6.4504   73.67 -0.2622  0.0034  0.2656  1149.5008  0.125346 -396.937841 -396.929210 -396.928265 -396.971403  31.445 -1633.854596 -1642.659175 -1651.548467 -1525.048300
85720    gdb_85721                OC1CC(C#C)C1C#C       2.48011    1.388920    1.016960   0.8266   79.79 -0.2560  0.0302  0.2862  1173.1337  0.133408 -384.607639 -384.598569 -384.597625 -384.641311  34.502 -1736.129150 -1745.548060 -1755.030976 -1621.374697
85721    gdb_85722                OC1CC(C#C)C1C#N       2.53095    1.392900    1.026610   3.3711   74.67 -0.2719  0.0133  0.2852  1146.8827  0.123049 -400.714098 -400.705337 -400.704393 -400.747710  32.472 -1654.328960 -1663.052590 -1671.942510 -1545.914230
85722    gdb_85723                OC1CC(C#N)C1C#C       2.48601    1.403370    1.025960   2.6533   74.68 -0.2736  0.0133  0.2870  1142.7967  0.123267 -400.714930 -400.706249 -400.705304 -400.748430  32.294 -1654.851047 -1663.624878 -1672.514170 -1546.366036
85723    gdb_85724                OC1CC(C#N)C1C#N       2.54222    1.393340    1.027600   5.0298   69.67 -0.2991 -0.0049  0.2942  1123.4741  0.112796 -416.818449 -416.810058 -416.809114 -416.851866  30.384 -1571.205980 -1579.272608 -1587.569532 -1469.046260
85724    gdb_85725                CC1CC(C#C)C1C=O       2.16151    1.381500    0.950560   2.9278   82.21 -0.2436 -0.0238  0.2198  1267.2252  0.156720 -385.856231 -385.846714 -385.845769 -385.891054  34.900 -1891.780248 -1902.695767 -1913.364047 -1764.377095
85725    gdb_85726                CC1CC(C#C)N1C=O       1.82528    1.571310    1.016660   4.1254   80.26 -0.2461  0.0167  0.2628  1228.5176  0.145770 -401.926736 -401.917401 -401.916457 -401.961563  33.681 -1787.418598 -1797.559144 -1807.635056 -1666.395330
85726    gdb_85727                CC1CC(C#N)C1C=O       2.18980    1.378100    0.955020   4.9978   76.90 -0.2601 -0.0394  0.2206  1239.5321  0.146461 -401.962963 -401.953793 -401.952849 -401.997687  32.806 -1810.151367 -1820.395451 -1830.471363 -1689.063465
85727    gdb_85728                CC1CC(C#N)N1C=O       1.82981    1.591490    1.026350   6.2031   74.99 -0.2647 -0.0005  0.2642  1198.6166  0.135451 -418.032275 -418.023286 -418.022342 -418.066922  31.652 -1705.041099 -1714.509583 -1723.992499 -1590.282254
85728    gdb_85729                CC1NC(C#N)C1C=O       2.17381    1.417020    0.971040   5.3418   73.75 -0.2586 -0.0406  0.2180  1210.8696  0.135022 -418.002194 -417.993171 -417.992227 -418.036723  32.077 -1686.165001 -1695.612149 -1705.095065 -1571.332109
85729    gdb_85730                CC1OC(C#C)C1C=O       2.08165    1.530120    1.128610   1.7220   74.09 -0.2532 -0.0337  0.2195  1131.6711  0.132525 -421.777247 -421.767974 -421.767029 -421.812280  33.114 -1705.883844 -1715.174742 -1724.657031 -1591.727407
85730    gdb_85731                CC1OC(C#N)C1C=O       2.11752    1.519230    1.122100   3.7525   68.93 -0.2714 -0.0512  0.2202  1112.1791  0.122088 -437.881159 -437.872203 -437.871259 -437.915985  31.182 -1622.485388 -1631.086026 -1639.975946 -1514.576430
85731    gdb_85732                CN1CC(C#C)C1C=O       1.93652    1.537270    0.962220   2.8761   79.70 -0.2299 -0.0324  0.1975  1243.4720  0.144745 -401.891720 -401.882253 -401.881309 -401.926597  33.930 -1765.445743 -1775.503458 -1785.579370 -1644.453850
85732    gdb_85733                CN1CC(C#N)C1C=O       1.90892    1.564430    0.967250   5.0487   74.55 -0.2467 -0.0483  0.1984  1217.4878  0.134494 -417.997693 -417.988579 -417.987635 -418.032435  31.849 -1683.340583 -1692.730628 -1702.213544 -1568.641351
85733    gdb_85734                OC1CC(C#C)C1C=O       2.00759    1.456970    1.155420   3.4044   74.80 -0.2428 -0.0305  0.2122  1136.0477  0.133542 -421.779264 -421.770222 -421.769278 -421.813534  33.270 -1707.149530 -1716.585382 -1726.068299 -1592.514303
85734    gdb_85735                OC1CC(C#N)C1C=O       2.01750    1.471160    1.159300   4.1496   69.49 -0.2586 -0.0451  0.2134  1111.7817  0.123075 -437.884881 -437.876113 -437.875169 -437.919075  31.351 -1624.820976 -1633.539586 -1642.429506 -1516.515433
85735    gdb_85736               CC1CC(C#C)C2CC12       3.16076    1.181950    1.003810   0.9133   87.89 -0.2515  0.0590  0.3105  1263.4589  0.183020 -349.928830 -349.920150 -349.919206 -349.961840  34.453 -2073.670006 -2086.888484 -2098.743384 -1932.014242
85736    gdb_85737               CC1CC(C#C)C2NC12       3.29511    1.184090    1.012250   1.8968   84.80 -0.2346  0.0598  0.2944  1240.3201  0.171582 -365.971243 -365.962675 -365.961731 -366.004208  33.665 -1951.680374 -1964.079952 -1975.341856 -1816.373746
85737    gdb_85738               CC1CC(C#C)C2OC12       3.36404    1.190110    1.020890   2.0454   80.95 -0.2520  0.0529  0.3049  1219.0239  0.158758 -385.855249 -385.846753 -385.845808 -385.888252  32.878 -1891.164034 -1902.720240 -1913.388520 -1762.618815
85738    gdb_85739               CC1CC(C#C)N2CC12       3.27540    1.213620    1.040360   1.8303   84.27 -0.2325  0.0449  0.2774  1218.0359  0.171253 -365.963972 -365.955437 -365.954492 -365.996858  33.544 -1947.117756 -1959.538042 -1970.799319 -1811.761555
85739    gdb_85740               CC1CC(C#N)C2CC12       3.16303    1.190040    1.008770   4.3876   82.50 -0.2863  0.0401  0.3264  1233.3916  0.172898 -366.038146 -366.029848 -366.028903 -366.070968  32.292 -1993.662609 -2006.231614 -2017.492891 -1858.266247
85740    gdb_85741               CC1CC(C#N)C2CN12       3.34042    1.201220    1.034980   3.2550   79.15 -0.2486  0.0327  0.2813  1194.6622  0.161084 -382.074968 -382.066811 -382.065867 -382.107678  31.444 -1868.164574 -1879.932878 -1890.601786 -1739.075305
85741    gdb_85742               CC1CC(C#N)C2NC12       3.29978    1.192920    1.018540   5.1235   79.42 -0.2537  0.0406  0.2943  1209.4052  0.161446 -382.080402 -382.072218 -382.071273 -382.113181  31.502 -1871.574458 -1883.325819 -1893.994099 -1742.528487
85742    gdb_85743               CC1CC(C#N)C2OC12       3.36756    1.198060    1.025420   5.1341   75.64 -0.2787  0.0324  0.3111  1189.5816  0.148587 -401.963170 -401.955052 -401.954108 -401.995987  30.739 -1810.281261 -1821.185485 -1831.261397 -1687.996700
85743    gdb_85744               CC1CC(C#N)N2CC12       3.28109    1.221600    1.045180   4.7083   78.93 -0.2522  0.0246  0.2768  1189.1483  0.161035 -382.071548 -382.063375 -382.062431 -382.104262  31.455 -1866.018493 -1877.776757 -1888.445665 -1736.931734
85744    gdb_85745               CC1NC(C#N)C2CC12       3.16686    1.240970    1.042090   4.6240   79.66 -0.2452  0.0298  0.2750  1191.1196  0.161098 -382.077238 -382.069025 -382.068081 -382.109955  31.803 -1869.589019 -1881.322183 -1891.991091 -1740.504143
85745    gdb_85746               CC1NC(C#N)C2NC12       3.18460    1.261280    1.066280   5.6056   76.45 -0.2359  0.0315  0.2674  1161.6536  0.149418 -398.114290 -398.106142 -398.105198 -398.147032  31.171 -1744.235312 -1755.120083 -1765.195995 -1621.543497
85746    gdb_85747               CC1NC(C#N)C2OC12       3.24980    1.266800    1.073250   5.6319   72.61 -0.2482  0.0242  0.2724  1141.8676  0.136584 -417.996827 -417.988761 -417.987816 -418.029583  30.395 -1682.797160 -1692.844834 -1702.327123 -1566.851695
85747    gdb_85748               CC1OC(C#C)C2CC12       3.09209    1.293430    1.079810   1.6997   81.27 -0.2558  0.0382  0.2940  1175.8426  0.158632 -385.850894 -385.842451 -385.841507 -385.883752  32.911 -1888.431232 -1900.020696 -1910.689604 -1759.795025
85748    gdb_85749               CC1OC(C#C)C2NC12       3.10063    1.317100    1.107100   2.9625   78.15 -0.2429  0.0397  0.2825  1145.2841  0.147078 -401.888714 -401.880374 -401.879430 -401.921601  32.128 -1763.559451 -1774.324368 -1784.400280 -1641.318815
85749    gdb_85750               CC1OC(C#C)C2OC12       3.14654    1.329090    1.121980   2.2132   74.28 -0.2559  0.0333  0.2891  1121.4413  0.134269 -421.771709 -421.763451 -421.762507 -421.804628  31.322 -1702.408699 -1712.336519 -1721.819435 -1586.925708
85750    gdb_85751               CC1OC(C#N)C2CC12       3.07954    1.307560    1.090800   4.9005   75.93 -0.2785  0.0177  0.2961  1144.5026  0.148358 -401.957644 -401.949554 -401.948610 -401.990343  30.858 -1806.813647 -1817.735441 -1827.811353 -1684.455039
85751    gdb_85752               CC1OC(C#N)C2NC12       3.07934    1.337080    1.124820   5.9157   72.82 -0.2626  0.0193  0.2819  1110.9516  0.136821 -417.995521 -417.987542 -417.986597 -418.028247  30.063 -1681.977634 -1692.079901 -1701.562190 -1566.013343
85752    gdb_85753               CC1OC(C#N)C2OC12       3.12558    1.348100    1.137600   5.4684   69.02 -0.2818  0.0117  0.2935  1088.7408  0.123986 -437.877154 -437.869254 -437.868310 -437.909908  29.274 -1619.972214 -1629.235502 -1638.125422 -1510.763058
85753    gdb_85754               CN1CC(C#N)C2CC12       3.16837    1.280340    1.044550   4.2984   79.60 -0.2197  0.0370  0.2567  1173.4229  0.161129 -382.064649 -382.056507 -382.055563 -382.097329  31.446 -1861.689309 -1873.467025 -1884.135933 -1732.581214
85754    gdb_85755               OC1CC(C#C)C2CC12       3.23940    1.187200    1.010240   1.3348   80.66 -0.2513  0.0525  0.3038  1209.5297  0.159463 -385.851602 -385.843149 -385.842205 -385.884497  33.242 -1888.875509 -1900.458697 -1911.127605 -1760.262519
85755    gdb_85756               OC1CC(C#C)C2NC12       3.35636    1.192310    1.026520   2.1487   76.88 -0.2431  0.0526  0.2957  1181.5149  0.148423 -401.896110 -401.887909 -401.886965 -401.928877  32.147 -1768.200508 -1779.052648 -1789.128560 -1645.884571
85756    gdb_85757               OC1CC(C#C)C2OC12       3.43424    1.195550    1.029840   1.5434   73.17 -0.2572  0.0446  0.3018  1163.7566  0.135459 -421.778484 -421.770325 -421.769380 -421.811296  31.466 -1706.660073 -1716.650016 -1726.132304 -1591.109938
85757    gdb_85758               OC1CC(C#C)N2CC12       3.34554    1.221480    1.049480   2.1893   77.13 -0.2353  0.0394  0.2748  1163.5992  0.147620 -401.885216 -401.876900 -401.875956 -401.918009  32.357 -1761.364425 -1772.144402 -1782.220314 -1639.064803
85758    gdb_85759               OC1CC(C#N)C2CC12       3.24076    1.195720    1.015980   4.1959   75.39 -0.2743  0.0340  0.3083  1179.3391  0.149302 -401.960430 -401.952355 -401.951410 -401.993143  31.094 -1808.561887 -1819.493093 -1829.568378 -1686.212064
85759    gdb_85760               OC1CC(C#N)C2NC12       3.35807    1.201770    1.033080   4.2037   71.66 -0.2593  0.0330  0.2923  1150.8784  0.138234 -418.004536 -417.996712 -417.995768 -418.037130  30.004 -1687.634627 -1697.834159 -1707.317075 -1571.587505
85760    gdb_85761               OC1CC(C#N)C2OC12       3.48157    1.198070    1.022440   5.2735   68.55 -0.2808  0.0242  0.3050  1141.4947  0.124915 -437.882690 -437.874809 -437.873865 -437.915300  29.557 -1623.446104 -1632.721315 -1641.611235 -1514.146587
85761    gdb_85762               OC1CC(C#N)N2CC12       3.35063    1.230070    1.055410   4.6903   71.90 -0.2555  0.0192  0.2747  1134.4260  0.137369 -417.992295 -417.984340 -417.983396 -418.024919  30.274 -1679.953290 -1690.070617 -1699.553533 -1563.924993
85762    gdb_85763              CC(=N)N1CC(O)C1=O       2.99453    1.227720    0.919820   2.3933   72.96 -0.2545 -0.0264  0.2281  1242.7731  0.134954 -455.169516 -455.160233 -455.159288 -455.204164  32.764 -1654.485209 -1663.768577 -1673.250866 -1539.470967
85763    gdb_85764              CC(=O)N1CC(N)C1=O       3.01780    1.210680    0.910330   1.7474   71.75 -0.2402 -0.0330  0.2072  1256.5526  0.135269 -455.194631 -455.185179 -455.184235 -455.229888  32.837 -1670.245098 -1679.422417 -1688.905333 -1555.613009
85764    gdb_85765              CC(=O)N1CC(O)C1=N       2.99939    1.217010    0.911910   1.6989   72.83 -0.2589 -0.0276  0.2313  1246.8721  0.134726 -455.167419 -455.158143 -455.157199 -455.201978  32.932 -1653.169323 -1662.457084 -1671.940000 -1538.099233
85765    gdb_85766              CC(=O)N1CC(O)C1=O       3.01408    1.225850    0.919820   1.9391   68.02 -0.2545 -0.0379  0.2166  1225.4273  0.122370 -475.071392 -475.062060 -475.061116 -475.106562  32.051 -1605.182455 -1613.546522 -1622.436442 -1497.233336
85766    gdb_85767              CC1CC(C(C)=O)C1=O       2.65831    1.216330    0.994630   2.4359   77.77 -0.2421 -0.0364  0.2058  1267.6132  0.156212 -423.065817 -423.056121 -423.055177 -423.101249  34.623 -1886.621496 -1897.424064 -1908.092972 -1759.344473
85767    gdb_85768              CC1CC(C(N)=O)C1=O       2.72559    1.234520    0.975680   1.9861   73.48 -0.2432 -0.0350  0.2081  1240.4795  0.146607 -439.138271 -439.129080 -439.128136 -439.172936  33.636 -1783.482862 -1793.713141 -1803.789053 -1662.101914
85768    gdb_85769              CC1CN(C(C)=N)C1=O       2.93785    1.230440    0.925070   0.9421   80.58 -0.2482 -0.0129  0.2352  1292.5632  0.158698 -419.253264 -419.243719 -419.242775 -419.288198  33.990 -1843.371066 -1854.267760 -1864.936668 -1715.421353
85769    gdb_85770              CC1CN(C(C)=O)C1=N       2.93113    1.211750    0.912440   0.9287   80.06 -0.2528 -0.0181  0.2347  1299.8032  0.158405 -419.247037 -419.237559 -419.236615 -419.281711  34.135 -1839.463567 -1850.402304 -1861.071212 -1711.350702
85770    gdb_85771              CC1CN(C(C)=O)C1=O       2.96101    1.220530    0.921590   2.2356   75.24 -0.2552 -0.0284  0.2268  1276.5061  0.146047 -439.153061 -439.143511 -439.142567 -439.188344  33.253 -1792.763720 -1802.768724 -1812.844636 -1671.770572
85771    gdb_85772              CC1CN(C(N)=N)C1=O       3.03024    1.243860    0.938370   0.5499   76.66 -0.2339 -0.0037  0.2303  1254.3577  0.148303 -435.313467 -435.304351 -435.303407 -435.347471  33.542 -1732.544819 -1742.821534 -1752.897446 -1610.388897
85772    gdb_85773              CC1CN(C(N)=O)C1=N       3.04556    1.212090    0.920500   1.4846   76.06 -0.2494 -0.0028  0.2466  1267.1801  0.148237 -435.310495 -435.301342 -435.300398 -435.344808  33.444 -1730.679862 -1740.933359 -1751.009271 -1608.717840
85773    gdb_85774              CC1CN(C(N)=O)C1=O       3.06461    1.234850    0.935160   1.9072   71.13 -0.2593 -0.0118  0.2475  1236.7015  0.135855 -455.222308 -455.213061 -455.212116 -455.257028  32.731 -1687.612664 -1696.918623 -1706.400911 -1572.643603
85774    gdb_85775              CC1NC(C(N)=O)C1=O       2.67932    1.251120    1.030380   5.3697   70.45 -0.2374 -0.0343  0.2031  1195.7608  0.134907 -455.176158 -455.166937 -455.165993 -455.210889  33.289 -1658.653124 -1667.975398 -1677.458314 -1543.690965
85775    gdb_85776              CC1OC(C(C)=O)C1=O       2.49055    1.317960    1.050100   3.5723   70.65 -0.2480 -0.0477  0.2003  1186.8659  0.131790 -458.981355 -458.971789 -458.970844 -459.016852  33.256 -1697.287598 -1706.394009 -1715.876297 -1583.166301
85776    gdb_85777              CC1OC(C(N)=O)C1=O       2.48813    1.389660    1.079750   2.4964   66.61 -0.2504 -0.0480  0.2024  1138.5256  0.122082 -475.052262 -475.043182 -475.042238 -475.087049  32.367 -1593.178208 -1601.700407 -1610.590327 -1484.988753
85777    gdb_85778              CN1CC(C(C)=O)C1=O       2.89638    1.211470    0.968190   2.6699   75.48 -0.2448 -0.0200  0.2249  1256.7575  0.145755 -439.132513 -439.122863 -439.121919 -439.167781  33.361 -1779.869665 -1789.811918 -1799.887830 -1658.867105
85778    gdb_85779              CN1CC(C(N)=O)C1=O       2.94293    1.242510    0.959620   2.0939   71.11 -0.2462  0.0128  0.2590  1221.5674  0.136176 -455.205572 -455.196444 -455.195500 -455.240108  32.369 -1677.110674 -1686.491306 -1695.974222 -1562.026151
85779    gdb_85780      CN1CC(C([O-])=O)C1=[NH2+]       2.28958    1.044390    0.975970   1.2622   70.66 -0.1887  0.0466  0.2353  1310.3829  0.132659 -455.168448 -455.157746 -455.156802 -455.207146  35.212 -1653.815030 -1662.207963 -1671.690879 -1541.342199
85780    gdb_85781              NC(=N)N1CC(O)C1=O       3.08582    1.240800    0.932210   2.2261   68.92 -0.2361 -0.0190  0.2172  1205.4570  0.124560 -471.230482 -471.221555 -471.220611 -471.264449  32.397 -1544.137752 -1552.755333 -1561.645253 -1435.073550
85781    gdb_85782              NC(=O)C1CC(O)C1=O       2.85837    1.222250    0.958750   2.7689   66.44 -0.2439 -0.0453  0.1986  1199.0160  0.122811 -475.057592 -475.048538 -475.047593 -475.092217  32.527 -1596.522831 -1605.061345 -1613.950638 -1488.231720
85782    gdb_85783              NC(=O)N1CC(O)C1=N       3.11948    1.218390    0.924410   2.6280   68.74 -0.2582 -0.0138  0.2445  1210.8973  0.124480 -471.231249 -471.222253 -471.221309 -471.265532  32.290 -1544.619051 -1553.193334 -1562.083254 -1435.753142
85783    gdb_85784              NC(=O)N1CC(O)C1=O       3.11677    1.239800    0.932940   1.9993   63.92 -0.2575 -0.0231  0.2344  1186.2495  0.112289 -491.140453 -491.131506 -491.130561 -491.174714  31.485 -1499.914682 -1507.631161 -1515.927457 -1397.772532
85784    gdb_85785              NC1CN(C(N)=N)C1=O       3.07257    1.238760    0.929100   1.0208   73.10 -0.2358 -0.0096  0.2263  1232.0158  0.137579 -451.355208 -451.346220 -451.345276 -451.389094  33.075 -1610.133501 -1619.601357 -1629.084273 -1494.280907
85785    gdb_85786              NC1CN(C(N)=O)C1=O       3.11875    1.225790    0.924450   1.8633   67.61 -0.2419 -0.0178  0.2241  1216.0783  0.125145 -471.263852 -471.254753 -471.253809 -471.298333  32.280 -1565.077727 -1573.587377 -1582.477297 -1456.336065
85786    gdb_85787              CC1(CC(O)C1=O)C#C       2.46484    1.274120    1.143590   1.9432   75.41 -0.2438 -0.0349  0.2089  1157.2991  0.132104 -421.794621 -421.784857 -421.783913 -421.829236  35.226 -1716.786185 -1725.768977 -1735.251893 -1602.367449
85787    gdb_85788              CC1(CC(O)C1=O)C#N       2.48449    1.251380    1.162240   2.9423   70.23 -0.2573 -0.0540  0.2032  1135.6985  0.121686 -437.900116 -437.890642 -437.889698 -437.934831  33.151 -1634.381076 -1642.656665 -1651.546585 -1526.402465
85788    gdb_85789              CC1CC(C)(C#C)C1=O       2.37972    1.212160    1.192960   2.6494   82.76 -0.2341 -0.0250  0.2091  1212.0955  0.155830 -385.872890 -385.862999 -385.862054 -385.907663  36.324 -1902.233920 -1912.914751 -1923.583031 -1774.799392
85789    gdb_85790              CC1CC(C)(C#N)C1=O       2.38054    1.215470    1.206110   5.1481   77.41 -0.2589 -0.0442  0.2146  1185.7375  0.145645 -401.979722 -401.970198 -401.969254 -402.014365  34.178 -1820.667790 -1830.689737 -1840.765649 -1699.529060
85790    gdb_85791              CC1CC(O)(C#C)C1=O       2.52046    1.210670    1.163350   1.4566   76.04 -0.2340 -0.0357  0.1982  1179.2524  0.132165 -421.794145 -421.784549 -421.783605 -421.828719  35.020 -1716.487491 -1725.575704 -1735.058620 -1602.043027
85791    gdb_85792              CC1CC(O)(C#N)C1=O       2.50940    1.215130    1.175550   4.0135   70.69 -0.2583 -0.0573  0.2011  1153.2760  0.121783 -437.898505 -437.889258 -437.888313 -437.932962  32.980 -1633.370159 -1641.788192 -1650.677485 -1525.229650
85792    gdb_85793              CC1NC(C)(C#C)C1=O       2.33613    1.248440    1.232580   2.5425   79.52 -0.2404 -0.0301  0.2102  1178.4551  0.144200 -401.912215 -401.902486 -401.901542 -401.946692  35.734 -1778.306540 -1788.199847 -1798.275759 -1657.063644
85793    gdb_85794              CC1NC(C)(C#N)C1=O       2.33891    1.262140    1.234700   5.3720   74.21 -0.2665 -0.0495  0.2170  1153.0193  0.133944 -418.018207 -418.008840 -418.007896 -418.052453  33.671 -1696.213303 -1705.444588 -1714.927504 -1581.202826
85794    gdb_85795              CC1OC(C)(C#C)C1=O       2.14686    1.401750    1.287360   0.8766   75.77 -0.2487 -0.0376  0.2112  1124.3670  0.131486 -421.795974 -421.786330 -421.785386 -421.830505  34.826 -1717.635205 -1726.693297 -1736.176213 -1603.163758
85795    gdb_85796              CC1OC(C)(C#N)C1=O       2.15451    1.417550    1.291470   3.7416   70.56 -0.2757 -0.0581  0.2176  1099.4353  0.121094 -437.900058 -437.890755 -437.889810 -437.934424  32.817 -1634.344680 -1642.727573 -1651.616866 -1526.147069
85796    gdb_85797              CN1CC(C)(C#C)C1=O       2.54213    1.210360    1.181740   3.5112   80.89 -0.2412  0.0237  0.2649  1192.5397  0.145240 -401.940826 -401.931028 -401.930084 -401.975417  35.054 -1796.260200 -1806.110209 -1816.186121 -1675.088840
85797    gdb_85798              CN1CC(C)(C#N)C1=O       2.55165    1.219260    1.184300   5.5965   75.57 -0.2651  0.0039  0.2689  1166.9580  0.135034 -418.047260 -418.037829 -418.036885 -418.081662  32.942 -1714.444322 -1723.635446 -1733.118362 -1599.531736
85798    gdb_85799              CN1CC(N)(C#C)C1=O       2.54276    1.220730    1.194620   2.6151   77.39 -0.2279  0.0129  0.2408  1166.3719  0.134231 -417.982174 -417.972431 -417.971487 -418.016779  34.671 -1673.602271 -1682.597613 -1692.080529 -1558.817070
85799    gdb_85800              CN1CC(N)(C#N)C1=N       2.52864    1.244450    1.193820   5.7710   76.44 -0.2403  0.0027  0.2430  1154.3350  0.135615 -414.180143 -414.170516 -414.169572 -414.214933  33.717 -1636.954490 -1646.021995 -1655.504911 -1521.925188
85800    gdb_85801              CN1CC(N)(C#N)C1=O       2.55036    1.229700    1.198450   5.2018   72.13 -0.2495 -0.0078  0.2417  1141.0674  0.123895 -434.087304 -434.077898 -434.076954 -434.121757  32.640 -1590.968121 -1599.285753 -1608.175673 -1482.464912
85801    gdb_85802              CN1CC(O)(C#C)C1=N       2.60853    1.233210    1.175240   2.7743   78.08 -0.2287  0.0155  0.2442  1164.7856  0.133296 -417.954574 -417.944817 -417.943872 -417.989346  34.869 -1656.283023 -1665.269579 -1674.751868 -1541.602615
85802    gdb_85803              CN1CC(O)(C#C)C1=O       2.62009    1.220960    1.178900   2.5644   73.82 -0.2420  0.0051  0.2471  1151.9709  0.121526 -437.861812 -437.852244 -437.851300 -437.896303  33.816 -1610.344971 -1618.561574 -1627.451494 -1502.225798
85803    gdb_85804              CN1CC(O)(C#N)C1=N       2.60140    1.247580    1.180910   5.5882   72.83 -0.2463 -0.0049  0.2413  1137.8216  0.122983 -434.060022 -434.050648 -434.049704 -434.094531  32.822 -1573.848420 -1582.186132 -1591.076052 -1465.380352
85804    gdb_85805              CN1CC(O)(C#N)C1=O       2.62505    1.229540    1.183350   4.6522   68.56 -0.2682 -0.0164  0.2518  1126.3755  0.111158 -453.966027 -453.956830 -453.955885 -454.000293  31.790 -1527.136650 -1534.696879 -1542.993175 -1425.253662
85805    gdb_85806              OC1CC(O)(C#C)C1=O       2.72379    1.224170    1.113810   1.7256   68.87 -0.2402 -0.0453  0.1949  1132.6754  0.108596 -457.714286 -457.704945 -457.704001 -457.748461  33.851 -1530.042017 -1537.512512 -1545.809436 -1428.462115
85806    gdb_85807              OC1CC(O)(C#N)C1=O       2.61012    1.223050    1.158110   4.0433   63.75 -0.2549 -0.0651  0.1898  1104.9078  0.098032 -473.817210 -473.808166 -473.807222 -473.851323  31.866 -1446.023582 -1452.791267 -1460.495195 -1350.782148
85807    gdb_85808               CC1(CC(O)C1O)C#C       2.75305    1.230200    1.140970   2.9273   77.79 -0.2394  0.0498  0.2892  1166.6399  0.156402 -422.979351 -422.969599 -422.968655 -423.013219  37.113 -1832.363303 -1843.130730 -1853.799638 -1704.104856
85808    gdb_85809               CC1(CC(O)C1O)C#N       2.75801    1.227280    1.139960   5.1012   72.38 -0.2684  0.0302  0.2986  1144.5922  0.146530 -439.087958 -439.078687 -439.077743 -439.121722  34.619 -1751.911002 -1762.091080 -1772.166992 -1629.964668
85809    gdb_85810               CC1C(O)CC1(C)C#C       2.61260    1.228810    1.120850   1.4341   84.98 -0.2493  0.0536  0.3029  1217.5458  0.179703 -387.050529 -387.040449 -387.039505 -387.084669  38.553 -2013.361371 -2025.700708 -2037.555608 -1872.158669
85810    gdb_85811               CC1C(O)CC1(C)C#N       2.60868    1.237600    1.128640   4.3284   79.48 -0.2748  0.0346  0.3094  1189.1046  0.169587 -403.159867 -403.150166 -403.149222 -403.193818  36.372 -1933.367779 -1945.055762 -1956.317666 -1798.423851
85811    gdb_85812               CC1C(O)CC1(N)C#N       2.66462    1.263450    1.141560   5.0115   76.20 -0.2490  0.0308  0.2798  1157.8800  0.158641 -419.202572 -419.193065 -419.192121 -419.236327  35.828 -1811.561380 -1822.481919 -1833.150827 -1682.871834
85812    gdb_85813               CC1C(O)CC1(O)C#C       2.73051    1.268750    1.132980   2.2479   78.06 -0.2511  0.0265  0.2776  1164.0489  0.156472 -422.978703 -422.969113 -422.968168 -423.012444  36.807 -1831.956677 -1842.825761 -1853.494041 -1703.618537
85813    gdb_85814               CC1C(O)CC1(O)C#N       2.57047    1.277170    1.076690   3.1412   72.43 -0.2724  0.0106  0.2830  1171.0863  0.145435 -439.081880 -439.072251 -439.071307 -439.116042  35.480 -1748.097002 -1758.052432 -1768.128344 -1626.400417
85814    gdb_85815               CC1CC(C)(C#C)C1C       1.93670    1.416400    1.318980   0.6119   91.16 -0.2519  0.0556  0.3075  1210.2009  0.203260 -351.125209 -351.114880 -351.113936 -351.159534  39.745 -2196.556976 -2210.517797 -2223.558689 -2042.355425
85815    gdb_85816               CC1CC(C)(C#C)C1O       1.98765    1.478120    1.330120   1.3738   84.00 -0.2483  0.0408  0.2892  1153.4108  0.179894 -387.054751 -387.044731 -387.043787 -387.088854  38.324 -2016.010714 -2028.387702 -2040.242602 -1874.784794
85816    gdb_85817               CC1CC(C)(C#N)C1C       1.95980    1.425880    1.334260   3.9447   85.70 -0.2923  0.0380  0.3303  1182.6022  0.193057 -367.234818 -367.224826 -367.223882 -367.269071  37.617 -2116.733439 -2130.016550 -2142.464446 -1968.864081
85817    gdb_85818               CC1CC(C)(C#N)C1O       1.99990    1.485200    1.355540   3.5119   78.58 -0.2699  0.0251  0.2950  1125.9646  0.169743 -403.162714 -403.153029 -403.152085 -403.196659  36.243 -1935.154297 -1946.852320 -1958.114224 -1800.206604
85818    gdb_85819               CC1CC(C)(C#N)N1C       2.31601    1.249820    1.146420   4.5034   83.79 -0.2297  0.0259  0.2556  1240.0859  0.180837 -383.272587 -383.262617 -383.261673 -383.306930  37.022 -1991.829655 -2004.237391 -2016.092291 -1850.394147
85819    gdb_85820               CC1CC(N)(C#N)C1C       1.97379    1.428160    1.341240   2.8378   82.36 -0.2634  0.0282  0.2916  1158.4911  0.182225 -383.279040 -383.269162 -383.268218 -383.313173  37.158 -1995.878971 -2008.344437 -2020.199337 -1854.311685
85820    gdb_85821               CC1CC(N)(C#N)C1N       2.00017    1.456100    1.342720   2.3224   78.94 -0.2404  0.0240  0.2644  1129.9596  0.171416 -399.326038 -399.316280 -399.315335 -399.360079  36.764 -1876.766467 -1888.418054 -1899.679331 -1741.518825
85821    gdb_85822               CC1CC(N)(C#N)C1O       2.62099    1.306250    1.091770   2.8007   76.29 -0.2668  0.0203  0.2871  1181.9506  0.158621 -419.206179 -419.196600 -419.195656 -419.240115  35.902 -1813.824805 -1824.700163 -1835.369071 -1685.248838
85822    gdb_85823               CC1CC(O)(C#C)C1C       1.97010    1.415620    1.333280   1.0265   84.00 -0.2532  0.0314  0.2845  1166.1268  0.179461 -387.051355 -387.041222 -387.040278 -387.085584  38.617 -2013.879694 -2026.185773 -2038.040673 -1872.732840
85823    gdb_85824               CC1CC(O)(C#C)C1O       2.04400    1.449500    1.334520   1.3088   77.00 -0.2467  0.0285  0.2752  1116.8754  0.155912 -422.976654 -422.966728 -422.965784 -423.010792  37.379 -1830.670911 -1841.329152 -1851.998060 -1702.581892
85824    gdb_85825               CC1CC(O)(C#N)C1C       1.98292    1.430430    1.353190   3.0613   78.70 -0.2845  0.0120  0.2965  1137.5120  0.169195 -403.158348 -403.148586 -403.147641 -403.192410  36.531 -1932.414593 -1944.064298 -1955.325574 -1797.540319
85825    gdb_85826               CC1CC(O)(C#N)C1O       2.05977    1.460770    1.353110   3.3493   71.84 -0.2732  0.0097  0.2829  1089.7876  0.145648 -439.083206 -439.073692 -439.072747 -439.117100  35.269 -1748.929079 -1758.956673 -1769.031957 -1627.064321
85826    gdb_85827               CC1N(C)CC1(C)C#N       2.43815    1.294640    1.089920   4.7158   83.68 -0.2216  0.0393  0.2609  1236.1032  0.181273 -383.266827 -383.256964 -383.256020 -383.301015  36.713 -1988.215203 -2000.690082 -2012.544982 -1846.682431
85827    gdb_85828               CC1N(C)CC1(N)C#N       2.47874    1.316980    1.090950   4.8614   80.18 -0.2233  0.0263  0.2495  1208.1318  0.170028 -399.309323 -399.299498 -399.298554 -399.343464  36.475 -1866.277654 -1877.887198 -1889.149102 -1731.092763
85828    gdb_85829               CC1N(C)CC1(O)C#C       2.42159    1.253240    1.096130   1.5087   82.88 -0.2135  0.0324  0.2458  1237.7599  0.167217 -403.087949 -403.077772 -403.076828 -403.122480  37.831 -1888.238587 -1899.627875 -1910.889779 -1753.658614
85829    gdb_85830               CC1N(C)CC1(O)C#N       2.41691    1.262810    1.102560   2.8500   77.55 -0.2301  0.0132  0.2433  1210.5064  0.156965 -419.194137 -419.184352 -419.183408 -419.228448  35.737 -1806.268341 -1817.014433 -1827.683341 -1677.927691
85830    gdb_85831               CC1NC(C)(C#N)C1C       2.40952    1.308080    1.114450   4.6703   82.91 -0.2448  0.0264  0.2712  1225.4827  0.181468 -383.276656 -383.266776 -383.265832 -383.310882  37.090 -1994.382989 -2006.847201 -2018.702101 -1852.874062
85831    gdb_85832               CC1NC(C)(C#N)C1N       2.39804    1.321480    1.140090   5.1674   79.65 -0.2409  0.0278  0.2687  1196.8312  0.170425 -399.320688 -399.310828 -399.309884 -399.355085  36.806 -1873.409294 -1884.996875 -1896.258779 -1738.385045
85832    gdb_85833               CC1NC(C)(C#N)C1O       2.38227    1.350160    1.155410   4.6004   76.02 -0.2510  0.0183  0.2694  1170.4992  0.157711 -419.202240 -419.192471 -419.191527 -419.236910  35.937 -1811.353047 -1822.109178 -1832.778086 -1683.237672
85833    gdb_85834               CC1OC(C)(C#C)C1C       2.02989    1.429730    1.305610   1.7063   84.09 -0.2487  0.0323  0.2810  1175.6119  0.178956 -387.053288 -387.043090 -387.042146 -387.088015  38.299 -2015.092669 -2027.357960 -2039.212860 -1874.258314
85834    gdb_85835               CC1OC(C)(C#C)C1O       2.05528    1.506550    1.331290   0.6335   77.12 -0.2576  0.0197  0.2773  1114.9585  0.155716 -422.981129 -422.971315 -422.970371 -423.015308  36.795 -1833.479014 -1844.207535 -1854.876443 -1705.415722
85835    gdb_85836               CC1OC(C)(C#N)C1C       2.04064    1.445840    1.322060   4.1088   78.79 -0.2713  0.0134  0.2846  1147.6056  0.168669 -403.160537 -403.150672 -403.149728 -403.195095  36.273 -1933.788210 -1945.373281 -1956.635185 -1799.225180
85836    gdb_85837               CC1OC(C)(C#N)C1N       2.02952    1.486900    1.364000   4.3071   75.43 -0.2509  0.0138  0.2647  1110.8888  0.157780 -419.205834 -419.196102 -419.195158 -419.240001  35.944 -1813.608314 -1824.387664 -1835.056572 -1685.177302
85837    gdb_85838               CC1OC(C)(C#N)C1O       2.05543    1.518530    1.358500   2.9864   71.83 -0.2799  0.0026  0.2826  1087.5279  0.145196 -439.086749 -439.077203 -439.076259 -439.120832  34.925 -1751.152343 -1761.159857 -1771.235769 -1629.406185
85838    gdb_85839               NC1(CC(O)C1O)C#N       2.86223    1.272510    1.163890   2.7452   69.18 -0.2732  0.0184  0.2916  1098.8096  0.136761 -455.137945 -455.129425 -455.128481 -455.170673  32.911 -1634.674123 -1644.436280 -1653.919196 -1518.455063
85839    gdb_85840               NC1C(O)CC1(N)C#N       2.73730    1.266480    1.154370   6.0687   72.63 -0.2375  0.0343  0.2718  1128.8668  0.148196 -435.250293 -435.240990 -435.240045 -435.283760  35.259 -1692.902565 -1703.061936 -1713.137221 -1570.409671
85840    gdb_85841               NC1C(O)CC1(O)C#N       2.88612    1.281750    1.152570   3.9509   69.00 -0.2662  0.0205  0.2867  1101.8171  0.136352 -455.136653 -455.128046 -455.127102 -455.169539  33.137 -1633.863381 -1643.570945 -1653.053861 -1517.743468
85841    gdb_85842               OC1CC(O)(C#C)C1O       2.01677    1.562600    1.395740   1.4487   69.71 -0.2429  0.0163  0.2592  1041.8796  0.133007 -458.904786 -458.895552 -458.894608 -458.938105  35.430 -1649.239862 -1658.554605 -1668.037521 -1533.751850
85842    gdb_85843               OC1CC(O)(C#N)C1O       2.05109    1.560250    1.413000   3.7073   64.61 -0.2722 -0.0048  0.2674  1017.9776  0.122405 -475.009219 -475.000232 -474.999287 -475.042529  33.547 -1566.168338 -1574.748896 -1583.638188 -1457.052053
85843    gdb_85844               CC1=CC(O)CC1(C)C       2.22693    1.395930    1.135390   2.1096   87.43 -0.2398  0.0169  0.2567  1234.6692  0.204300 -388.316328 -388.306196 -388.305252 -388.350718  38.913 -2179.810016 -2193.893828 -2206.934720 -2025.393229
85844    gdb_85845               CC1=CC(O)CC1(C)O       2.27105    1.411780    1.143590   2.7788   80.29 -0.2431  0.0110  0.2540  1188.1638  0.180485 -424.244048 -424.234085 -424.233141 -424.278336  37.880 -1998.120433 -2010.532561 -2022.387461 -1856.754578
85845    gdb_85846             CC1CC(C)(C)C(C)=C1       2.27697    1.304930    1.058070   0.2445   95.29 -0.2251  0.0334  0.2585  1336.5858  0.227670 -352.391590 -352.381235 -352.380291 -352.425986  40.143 -2363.370831 -2379.092442 -2393.319326 -2195.842871
85846    gdb_85847             CC1CC(C)(O)C(C)=C1       2.33652    1.318870    1.063610   1.4650   88.22 -0.2317  0.0290  0.2607  1290.6888  0.203833 -388.320466 -388.310245 -388.309301 -388.354857  39.136 -2182.406649 -2196.434612 -2209.475504 -2027.990489
85847    gdb_85848             CC1OC(C)(C)C(C)=C1       2.26374    1.420580    1.140220   1.4909   88.55 -0.2245  0.0256  0.2501  1246.9231  0.203058 -388.321942 -388.311645 -388.310701 -388.356584  38.998 -2183.332852 -2197.313125 -2210.354017 -2029.074197
85848    gdb_85849              CC1(O)CC(O)C1(C)C       1.92906    1.587530    1.367990   1.9166   81.36 -0.2462  0.0744  0.3206  1139.4549  0.202498 -425.422928 -425.412447 -425.411503 -425.456858  41.019 -2110.026623 -2123.890807 -2136.931699 -1955.065158
85849    gdb_85850              CC1(C)CC(O)C1(C)C       2.03000    1.383960    1.277080   1.4830   87.69 -0.2484  0.0674  0.3158  1230.3348  0.226415 -389.493347 -389.482688 -389.481744 -389.527462  42.068 -2290.548412 -2306.078632 -2320.305516 -2122.588098
85850    gdb_85851              CC1(C)CC(O)C1(C)O       2.08129    1.403990    1.295580   1.5353   80.77 -0.2362  0.0625  0.2987  1182.5228  0.202376 -425.424280 -425.413665 -425.412721 -425.458466  41.189 -2110.875015 -2124.655113 -2137.696005 -1956.074192
85851    gdb_85852              CC1(O)CC(O)C1(C)O       2.13674    1.427970    1.304290   2.6564   74.06 -0.2353  0.0589  0.2942  1135.8902  0.178383 -461.347996 -461.337558 -461.336614 -461.382047  40.191 -1926.672886 -1938.786319 -1950.641219 -1784.902287
85852    gdb_85853              CC1CC(C)(C)C1(C)C       2.00733    1.370440    1.262730   0.0558   95.27 -0.2695  0.0736  0.3432  1283.9747  0.249861 -353.566688 -353.555810 -353.554866 -353.600937  43.255 -2472.903782 -2490.074311 -2505.487187 -2291.912617
85853    gdb_85854              CC1CC(C)(C)C1(C)O       2.05567    1.391440    1.279990   1.3076   88.41 -0.2458  0.0690  0.3148  1236.4688  0.225791 -389.498198 -389.487315 -389.486371 -389.532630  42.406 -2293.592458 -2308.982116 -2323.209000 -2125.831065
85854    gdb_85855              CC1CC(C)(O)C1(C)C       2.05167    1.394760    1.280200   1.2966   88.39 -0.2491  0.0703  0.3193  1232.4844  0.225800 -389.497921 -389.487095 -389.486151 -389.532263  42.374 -2293.418638 -2308.844064 -2323.070948 -2125.600769
85855    gdb_85856              CC1CC(C)(O)C1(C)O       2.10105    1.414970    1.296870   0.7450   81.53 -0.2490  0.0725  0.3215  1186.0227  0.201866 -425.428859 -425.418020 -425.417076 -425.463409  41.482 -2113.748379 -2127.387914 -2140.428806 -1959.175969
85856    gdb_85857              CC1OC(C)(C)C1(C)C       1.96093    1.463150    1.311820   1.5423   88.22 -0.2359  0.0735  0.3094  1227.6020  0.225559 -389.498981 -389.488098 -389.487154 -389.533764  41.932 -2294.083798 -2309.473456 -2323.700340 -2126.542660
85857    gdb_85858              CC1OC(C)(C)C1(C)O       2.00076    1.489220    1.328050   2.2555   81.50 -0.2371  0.0655  0.3026  1180.3944  0.201564 -425.429173 -425.418358 -425.417413 -425.463971  41.040 -2113.945417 -2127.600012 -2140.640277 -1959.528629
85858    gdb_85859              CC1(C)CC(O)C11CC1       2.08423    1.520680    1.221380   1.5059   85.18 -0.2509  0.0765  0.3274  1185.9785  0.204180 -388.273604 -388.263874 -388.262930 -388.307413  38.284 -2153.000322 -2167.336392 -2180.377284 -1998.218952
85859    gdb_85860              CC1(C)CC(O)C11CN1       2.09827    1.533720    1.226600   2.9666   81.60 -0.2361  0.0660  0.3021  1163.9183  0.192921 -404.314431 -404.304812 -404.303868 -404.348129  37.443 -2030.015460 -2043.532004 -2055.979900 -1881.541811
85860    gdb_85861              CC1(C)CC(O)C11CO1       2.11215    1.541210    1.229500   2.5770   77.93 -0.2457  0.0645  0.3102  1147.3804  0.180112 -424.198285 -424.188686 -424.187742 -424.232041  36.775 -1969.403739 -1982.044280 -1993.899180 -1827.704049
85861    gdb_85862              CC1(O)CC(O)C11CC1       2.12711    1.547080    1.228320   2.3653   78.46 -0.2516  0.0687  0.3203  1140.0833  0.180261 -424.200972 -424.191410 -424.190466 -424.234846  37.254 -1971.089855 -1983.753614 -1995.608514 -1829.464211
85862    gdb_85863              CC1(O)CC(O)C11CN1       1.98419    1.748210    1.307060   2.7449   75.33 -0.2355  0.0670  0.3025  1080.7782  0.169084 -440.242538 -440.233067 -440.232122 -440.276153  36.356 -1848.568723 -1860.400405 -1871.661682 -1713.157928
85863    gdb_85864              CC1(O)CC(O)C11CO1       2.17555    1.561930    1.231030   3.8580   71.24 -0.2477  0.0601  0.3079  1103.8400  0.156320 -460.121838 -460.112524 -460.111580 -460.155314  35.631 -1785.099325 -1796.140974 -1806.809882 -1656.338871
85864    gdb_85865              CC1CC(C)(C)C11CC1       2.05011    1.512540    1.211870   0.1475   92.47 -0.2590  0.0823  0.3413  1237.1326  0.227335 -352.347236 -352.337150 -352.336205 -352.381428  39.687 -2335.538297 -2351.428708 -2365.654964 -2167.882325
85865    gdb_85866              CC1CC(C)(C)C11CO1       2.08659    1.531860    1.222150   1.6680   85.25 -0.2504  0.0778  0.3283  1197.1653  0.203422 -388.274644 -388.264731 -388.263786 -388.308758  38.076 -2153.652931 -2167.874168 -2180.914432 -1999.062951
85866    gdb_85867              CC1CC(C)(O)C11CC1       2.11160    1.537110    1.218950   1.3635   85.83 -0.2477  0.0740  0.3218  1189.2622  0.203762 -388.276555 -388.266716 -388.265771 -388.310424  38.542 -2154.852101 -2169.119773 -2182.160037 -2000.108381
85867    gdb_85868              CC1CC(C)(O)C11CN1       2.13415    1.545300    1.226930   1.7635   82.30 -0.2354  0.0712  0.3066  1166.9507  0.192555 -404.319173 -404.309414 -404.308470 -404.353045  37.671 -2032.991108 -2046.419801 -2058.867697 -1884.626645
85868    gdb_85869              CC1CC(C)(O)C11CO1       2.14785    1.554410    1.230480   1.9584   78.53 -0.2505  0.0663  0.3168  1149.5210  0.179782 -424.202978 -424.193300 -424.192355 -424.236821  36.958 -1972.348638 -1984.939606 -1996.793879 -1830.703542
85869    gdb_85870              CC1OC(C)(C)C11CC1       1.97873    1.641110    1.264830   1.5042   85.40 -0.2368  0.0823  0.3191  1176.5237  0.203078 -388.278699 -388.268740 -388.267796 -388.312882  38.351 -2156.197480 -2170.389851 -2183.430743 -2001.650799
85870    gdb_85871              CC1OC(C)(C)C11CN1       1.99947    1.650720    1.268890   1.6685   81.98 -0.2393  0.0703  0.3095  1155.3560  0.191875 -404.320834 -404.310968 -404.310024 -404.355062  37.436 -2034.033400 -2047.394950 -2059.842846 -1885.892331
85871    gdb_85872              CC1OC(C)(C)C11CO1       2.00552    1.663320    1.269930   1.5669   78.30 -0.2477  0.0808  0.3284  1139.0642  0.179130 -424.203723 -424.193932 -424.192988 -424.237945  36.722 -1972.816132 -1985.336192 -1997.191092 -1831.408862
85872    gdb_85873               CC1(C)CC(O)C1C#C       2.13395    1.511280    1.089670   1.5530   84.34 -0.2516  0.0395  0.2911  1204.7466  0.179751 -387.054595 -387.044708 -387.043763 -387.088542  38.295 -2015.912823 -2028.373269 -2040.227542 -1874.589011
85873    gdb_85874               CC1(C)CC(O)C1C#N       2.13602    1.528960    1.098880   3.7876   78.88 -0.2751  0.0233  0.2984  1178.0020  0.169453 -403.162578 -403.152995 -403.152051 -403.196451  36.271 -1935.068956 -1946.830985 -1958.092889 -1800.076082
85874    gdb_85875               CC1(O)CC(O)C1C#C       2.00480    1.599600    1.176060   2.4324   77.82 -0.2472  0.0489  0.2961  1132.3211  0.155676 -422.978943 -422.969124 -422.968179 -423.012845  37.432 -1832.107279 -1842.832663 -1853.500944 -1703.870168
85875    gdb_85876               CC1(O)CC(O)C1C#N       2.07627    1.584810    1.192430   3.4094   72.39 -0.2751  0.0190  0.2940  1100.0134  0.145669 -439.091117 -439.081744 -439.080800 -439.124799  35.119 -1753.893303 -1764.009375 -1774.085287 -1631.895513
85876    gdb_85877               CC1CC(C)(C)C1C#C       2.01544    1.514220    1.073800   0.6730   91.78 -0.2504  0.0515  0.3019  1265.0741  0.203111 -351.127246 -351.116963 -351.116019 -351.161673  39.710 -2197.835212 -2211.824898 -2224.865790 -2043.697667
85877    gdb_85878               CC1CC(C)(C)C1C#N       2.04170    1.524820    1.084600   4.0403   86.31 -0.2931  0.0328  0.3259  1235.5961  0.192860 -367.236871 -367.226936 -367.225992 -367.271196  37.594 -2118.021715 -2131.340594 -2143.788490 -1970.197537
85878    gdb_85879               CC1CC(C)(O)C1C#C       1.99382    1.595290    1.153730   1.9588   84.95 -0.2454  0.0491  0.2945  1187.2826  0.179312 -387.053820 -387.043761 -387.042817 -387.087942  38.608 -2015.426504 -2027.779018 -2039.633918 -1874.212506
85879    gdb_85880               CC1CC(C)(O)C1C#N       2.01539    1.606580    1.162440   5.3521   79.52 -0.2729  0.0295  0.3025  1159.4920  0.169055 -403.163013 -403.153288 -403.152344 -403.197038  36.526 -1935.341922 -1947.014845 -1958.276749 -1800.444430
85880    gdb_85881               CC1OC(C)(C)C1C#C       2.05874    1.541680    1.135560   1.0945   84.49 -0.2459  0.0406  0.2865  1200.1940  0.178814 -387.058996 -387.048811 -387.047867 -387.093753  38.314 -2018.674490 -2030.947939 -2042.802839 -1877.858961
85881    gdb_85882               CC1OC(C)(C)C1C#N       2.08020    1.555020    1.144320   3.0067   79.28 -0.2625  0.0199  0.2824  1172.2434  0.168564 -403.166794 -403.156978 -403.156033 -403.201394  36.211 -1937.714534 -1949.330353 -1960.591630 -1803.177859
85882    gdb_85883               CN1CC(C)(C)C1C#N       1.78412    1.663820    1.078790   4.3133   84.07 -0.2362  0.0151  0.2513  1233.0869  0.180926 -383.270677 -383.260794 -383.259850 -383.304957  36.699 -1990.631113 -2003.093442 -2014.948342 -1849.156071
85883    gdb_85884               CN1CC(C)(N)C1C#N       1.82877    1.667230    1.079280   5.0547   80.78 -0.2372  0.0168  0.2540  1209.1888  0.169963 -399.314731 -399.304972 -399.304028 -399.348936  36.313 -1869.671223 -1881.322183 -1892.584087 -1734.526492
85884    gdb_85885               CN1CC(C)(O)C1C#C       1.80795    1.684340    1.073640   2.2600   82.92 -0.2167  0.0374  0.2541  1219.6838  0.167103 -403.085766 -403.075654 -403.074710 -403.120202  37.782 -1886.868735 -1898.298811 -1909.560715 -1752.229149
85885    gdb_85886               CN1CC(C)(O)C1C#N       1.83907    1.685850    1.083730   4.5748   77.23 -0.2467  0.0100  0.2567  1188.0534  0.157300 -419.197819 -419.188245 -419.187301 -419.231927  35.418 -1808.578829 -1819.457325 -1830.126233 -1680.110794
85886    gdb_85887               CC1(C)CC(O)C1C=O       1.81684    1.678730    1.162030   2.4186   78.59 -0.2433 -0.0202  0.2231  1173.8635  0.179204 -424.226123 -424.216023 -424.215079 -424.261074  37.367 -1986.872334 -1999.198493 -2011.053393 -1845.922518
85887    gdb_85888               CC1(O)CC(O)C1C=O       1.81602    1.762150    1.181750   2.7327   71.73 -0.2422 -0.0209  0.2213  1116.7092  0.155853 -460.157453 -460.147768 -460.146823 -460.191753  36.036 -1807.448058 -1818.256901 -1828.925181 -1679.204671
85888    gdb_85889               CC1CC(C)(C)C1C=O       1.84745    1.490770    1.034240   2.9885   86.39 -0.2404 -0.0203  0.2201  1297.1398  0.203308 -388.301020 -388.290779 -388.289835 -388.335998  38.481 -2170.204108 -2184.219522 -2197.260414 -2016.156297
85889    gdb_85890               CC1CC(C)(C)N1C=O       2.07287    1.441220    1.089210   4.1304   84.03 -0.2359  0.0297  0.2657  1248.4008  0.192277 -404.380779 -404.370638 -404.369694 -404.415793  37.466 -2071.649427 -2084.838412 -2097.286308 -1924.001580
85890    gdb_85891               CC1CC(C)(O)C1C=O       1.95249    1.489110    1.047000   4.2116   79.30 -0.2371 -0.0144  0.2227  1245.2591  0.179417 -424.230897 -424.220808 -424.219864 -424.265802  37.484 -1989.868062 -2002.201124 -2014.056024 -1848.889380
85891    gdb_85892               CC1OC(C)(C)C1C=O       1.81938    1.703030    1.149290   1.9877   78.85 -0.2467 -0.0286  0.2181  1186.4111  0.178679 -424.232641 -424.222496 -424.221552 -424.267935  37.085 -1990.962438 -2003.260359 -2015.115259 -1850.227857
85892    gdb_85893               CN1CC(C)(C)C1C=O       1.75459    1.605190    1.064430   2.7168   83.79 -0.2243 -0.0275  0.1968  1262.7849  0.191076 -404.340948 -404.330672 -404.329727 -404.376107  37.638 -2046.655116 -2059.759387 -2072.206655 -1899.098258
85893    gdb_85894               CN1CC(C)(O)C1C=O       1.73151    1.667650    1.061750   3.4078   76.95 -0.2349 -0.0319  0.2030  1224.1732  0.167551 -440.268215 -440.258297 -440.257353 -440.302986  36.334 -1864.681272 -1876.232457 -1887.494361 -1729.995877
85894    gdb_85895              CC1(C)CC(O)C2CC12       2.54593    1.359120    1.193670   1.3907   84.44 -0.2522  0.0762  0.3284  1188.4519  0.205935 -388.297030 -388.287855 -388.286911 -388.330011  36.891 -2167.700348 -2182.384686 -2195.425578 -2012.399400
85895    gdb_85896              CC1(C)CC(O)C2CN12       2.63539    1.391780    1.231980   1.9960   81.00 -0.2287  0.0685  0.2972  1147.8196  0.194063 -404.335425 -404.326387 -404.325443 -404.368303  36.086 -2043.189384 -2057.070511 -2069.518407 -1894.201177
85896    gdb_85897              CC1(C)CC(O)C2NC12       2.62552    1.362250    1.215990   2.2798   80.61 -0.2366  0.0733  0.3099  1159.9260  0.194775 -404.343086 -404.334091 -404.333147 -404.376137  35.870 -2047.996731 -2061.904840 -2074.352736 -1899.117083
85897    gdb_85898              CC1(C)CC(O)C2OC12       2.66439    1.365310    1.221070   1.8953   76.79 -0.2514  0.0758  0.3272  1142.1475  0.181786 -424.226119 -424.217128 -424.216184 -424.259277  35.255 -1986.869824 -1999.891891 -2011.746791 -1844.794884
85898    gdb_85899              CC1(O)CC(O)C2CC12       2.61824    1.376530    1.199360   1.9616   77.52 -0.2468  0.0707  0.3176  1142.5156  0.182032 -424.225717 -424.216723 -424.215779 -424.258639  35.873 -1986.617565 -1999.637750 -2011.492650 -1844.394533
85899    gdb_85900              CC1(O)CC(O)C2NC12       2.69859    1.377490    1.221530   1.7498   73.61 -0.2385  0.0730  0.3115  1114.4932  0.170970 -440.271078 -440.262272 -440.261328 -440.304051  34.825 -1866.477830 -1878.726805 -1889.988710 -1730.664174
85900    gdb_85901              CC1(O)CC(O)C2OC12       2.72967    1.387420    1.218870   3.0296   70.31 -0.2567  0.0654  0.3221  1099.5124  0.157676 -460.150301 -460.141408 -460.140463 -460.183295  34.429 -1802.960114 -1814.265943 -1824.934224 -1673.897200
85901    gdb_85902              CC1CC(C)(C)C2CC12       2.49468    1.351510    1.183800   0.2135   91.62 -0.2606  0.0823  0.3429  1242.5366  0.229414 -352.373731 -352.364318 -352.363374 -352.406843  38.122 -2352.164148 -2368.476872 -2382.703756 -2183.830466
85902    gdb_85903              CC1CC(C)(C)C2CN12       2.61507    1.363160    1.209900   1.3949   88.05 -0.2252  0.0804  0.3055  1207.7487  0.217789 -368.411889 -368.402657 -368.401713 -368.444839  37.191 -2227.504465 -2243.041588 -2256.675476 -2065.446501
85903    gdb_85904              CC1CC(C)(C)C2OC12       2.61534    1.359040    1.209610   1.7625   84.46 -0.2532  0.0843  0.3375  1196.4364  0.205084 -388.302317 -388.292993 -388.292048 -388.335599  36.661 -2171.017988 -2185.608827 -2198.649091 -2015.905920
85904    gdb_85905              CC1CC(C)(O)C2CC12       2.56073    1.362650    1.185640   1.4367   84.61 -0.2526  0.0749  0.3276  1197.2366  0.205641 -388.301346 -388.292126 -388.291181 -388.334419  37.038 -2170.408676 -2185.064777 -2198.105041 -2015.165460
85905    gdb_85906              CC1CC(C)(O)C2CN12       2.68767    1.374770    1.212060   2.0563   81.09 -0.2277  0.0699  0.2976  1162.4966  0.193941 -404.338370 -404.329312 -404.328368 -404.371281  36.151 -2045.037398 -2058.905975 -2071.353871 -1896.069899
85906    gdb_85907              CC1CC(C)(O)C2NC12       2.64322    1.367670    1.201740   1.9655   81.32 -0.2325  0.0742  0.3067  1170.7856  0.194266 -404.342693 -404.333582 -404.332638 -404.375670  36.254 -2047.750120 -2061.585438 -2074.033334 -1898.824036
85907    gdb_85908              CC1CC(C)(O)C2OC12       2.69392    1.370170    1.211700   2.9919   77.42 -0.2541  0.0700  0.3241  1150.8064  0.181432 -424.226932 -424.217869 -424.216925 -424.259970  35.512 -1987.379989 -2000.356875 -2012.211775 -1845.229748
85908    gdb_85909              CC1OC(C)(C)C2CC12       2.47475    1.469180    1.275820   1.3271   85.04 -0.2436  0.0849  0.3286  1161.2712  0.205104 -388.305010 -388.295792 -388.294847 -388.338006  36.784 -2172.707869 -2187.365225 -2200.405489 -2017.416335
85909    gdb_85910              CC1OC(C)(C)C2NC12       2.52580    1.476710    1.295230   2.5829   81.95 -0.2355  0.0745  0.3100  1136.3284  0.193457 -404.345212 -404.336031 -404.335086 -404.378354  36.060 -2049.330815 -2063.122208 -2075.569476 -1900.508270
85910    gdb_85911              CC1OC(C)(C)C2OC12       2.57279    1.479930    1.307890   1.9902   78.02 -0.2495  0.0890  0.3385  1115.3852  0.180593 -424.229010 -424.219874 -424.218930 -424.262226  35.329 -1988.683953 -2001.615031 -2013.469931 -1846.645408
85911    gdb_85912               CC1=CC(C)(C)CC1O       2.43211    1.264750    1.064430   1.4933   88.32 -0.2397  0.0203  0.2599  1293.3519  0.204128 -388.317883 -388.307688 -388.306744 -388.352467  38.963 -2180.785793 -2194.830072 -2207.870964 -2026.490742
85912    gdb_85913               CC1=CC(C)(O)CC1O       2.51748    1.349800    1.119820   2.5618   80.96 -0.2423  0.0090  0.2512  1206.9760  0.181121 -424.248166 -424.238563 -424.237619 -424.281783  37.254 -2000.704515 -2013.342546 -2025.197446 -1858.917601
85913    gdb_85914               CC1CC(C)(C)C=C1C       2.43963    1.207330    1.013680   0.3343   95.78 -0.2254  0.0332  0.2586  1376.8548  0.227490 -352.392338 -352.381934 -352.380990 -352.426903  40.217 -2363.840208 -2379.531071 -2393.757955 -2196.418297
85914    gdb_85915               CC1CC(C)(O)C=C1C       2.42823    1.307110    1.077090   1.3766   88.40 -0.2338  0.0205  0.2543  1280.1094  0.203892 -388.320722 -388.310501 -388.309556 -388.355065  39.140 -2182.567291 -2196.595255 -2209.635519 -2028.121011
85915    gdb_85916               CC1OC(C)(C)C=C1C       2.45701    1.300770    1.079980   1.5006   89.02 -0.2252  0.0251  0.2504  1290.6812  0.202923 -388.322530 -388.312198 -388.311254 -388.357264  39.063 -2183.701827 -2197.660137 -2210.701029 -2029.500903
85916    gdb_85917             CC1(C)CC(N)C(=O)O1       2.61408    1.309010    1.108020   3.3931   74.78 -0.2406  0.0128  0.2534  1197.2727  0.170638 -440.341439 -440.332118 -440.331174 -440.375101  35.400 -1910.629991 -1922.555799 -1933.817703 -1775.248689
85917    gdb_85918             CC1(C)CC(O)C(=N)O1       2.68397    1.302570    1.110610   3.0167   76.32 -0.2645  0.0219  0.2864  1191.1048  0.170094 -440.320836 -440.311659 -440.310714 -440.354311  35.404 -1897.701423 -1909.717592 -1920.978869 -1762.202777
85918    gdb_85919             CC1(C)CC(O)C(=O)C1       2.66878    1.221930    1.050590   2.8335   78.12 -0.2500 -0.0273  0.2227  1246.5581  0.181073 -424.266826 -424.257468 -424.256524 -424.300605  36.254 -2012.413833 -2025.205604 -2037.060504 -1870.728576
85919    gdb_85920             CC1(C)CC(O)C(=O)N1       2.68311    1.264350    1.083470   3.9679   75.49 -0.2476  0.0257  0.2733  1208.2104  0.170553 -440.342717 -440.333504 -440.332560 -440.376215  35.597 -1911.431947 -1923.425527 -1934.687431 -1775.947734
85920    gdb_85921             CC1(C)CC(O)C(=O)O1       2.69166    1.308410    1.116850   3.5950   71.33 -0.2677  0.0052  0.2729  1170.3292  0.157954 -460.221450 -460.212411 -460.211466 -460.254833  34.426 -1847.606752 -1858.820965 -1869.489246 -1718.787939
85921    gdb_85922             CC1(O)CC(O)C(=O)C1       2.76205    1.248130    1.059790   3.4591   71.23 -0.2493 -0.0277  0.2216  1194.1961  0.157188 -460.196312 -460.187136 -460.186192 -460.229972  35.264 -1831.832430 -1842.960675 -1853.629583 -1703.187438
85922    gdb_85923               CC1CC(C)(C)CC1=O       2.46709    1.298120    1.104530   2.7403   85.08 -0.2336 -0.0123  0.2213  1252.9746  0.204433 -388.341041 -388.331238 -388.330293 -388.375254  37.775 -2195.317646 -2209.607909 -2222.648173 -2040.789790
85923    gdb_85924               CC1CC(C)(C)NC1=O       2.57379    1.261240    1.068580   3.8018   82.75 -0.2346  0.0370  0.2716  1265.3790  0.193850 -404.418676 -404.409025 -404.408080 -404.452642  37.140 -2095.430136 -2108.926600 -2121.373868 -1947.124659
85924    gdb_85925               CC1CC(C)(C)OC1=N       2.43548    1.379640    1.144810   3.1652   83.24 -0.2491  0.0333  0.2823  1213.7880  0.193547 -404.393755 -404.384131 -404.383187 -404.427990  36.798 -2079.791984 -2093.305391 -2105.753287 -1931.655307
85925    gdb_85926               CC1CC(C)(C)OC1=O       2.59825    1.300340    1.101290   4.2621   78.49 -0.2585  0.0180  0.2766  1227.5607  0.181382 -424.299024 -424.289609 -424.288664 -424.332785  35.861 -2032.618368 -2045.374371 -2057.228643 -1890.921815
85926    gdb_85927               CC1CC(C)(O)CC1=O       2.59214    1.233230    1.041200   2.4383   78.23 -0.2352 -0.0160  0.2193  1253.4292  0.180509 -424.271164 -424.261557 -424.260613 -424.305319  36.782 -2015.135967 -2027.771488 -2039.626388 -1873.686653
85927    gdb_85928               CC1OC(C)(C)CC1=O       2.50622    1.359080    1.142780   1.9054   78.66 -0.2427 -0.0233  0.2194  1194.3696  0.179785 -424.269132 -424.259417 -424.258473 -424.303490  36.639 -2013.860869 -2026.428619 -2038.283519 -1872.538939
85928    gdb_85929               CC1OC(C)(C)OC1=N       2.56757    1.399220    1.164230   2.1434   76.69 -0.2633  0.0259  0.2893  1170.9241  0.169001 -440.326630 -440.317198 -440.316254 -440.360578  35.536 -1901.337210 -1913.193365 -1924.455269 -1766.135376
85929    gdb_85930               CC1OC(C)(C)OC1=O       2.57996    1.403680    1.169780   3.0327   71.79 -0.2657  0.0083  0.2740  1150.1745  0.156757 -460.228253 -460.218941 -460.217997 -460.262162  34.600 -1851.875695 -1862.918599 -1873.587507 -1723.386953
85930    gdb_85931             CC1(CC(=O)N(C1)C)C       2.67337    1.259630    1.069290   3.6568   83.23 -0.2332  0.0378  0.2709  1257.7971  0.193841 -404.411724 -404.401998 -404.401054 -404.445854  36.558 -2091.067693 -2104.517094 -2116.964990 -1942.865128
85931    gdb_85932             CC1(CN(C(=O)N1)C)C       2.72066    1.298360    1.100270   3.9284   79.94 -0.2303  0.0619  0.2922  1219.7430  0.182775 -420.472868 -420.463324 -420.462380 -420.506661  35.991 -1980.831932 -1993.506359 -2005.361259 -1838.795270
85932    gdb_85933             CC1(CN(C(=O)O1)C)C       2.73021    1.329860    1.124840   4.7686   75.97 -0.2430  0.0589  0.3019  1190.4536  0.170114 -440.355035 -440.345551 -440.344606 -440.389165  34.842 -1919.161603 -1930.985128 -1942.246404 -1784.073975
85933    gdb_85934               CN1CC(C)(O)CC1=O       2.72356    1.263450    1.067920   3.0971   76.14 -0.2355  0.0349  0.2704  1212.5234  0.170150 -440.338664 -440.329170 -440.328226 -440.372671  35.462 -1908.888653 -1920.705903 -1931.967807 -1773.723842
85934    gdb_85935              CC1(C)CC(O)C(O)C1       2.51640    1.236100    1.078900   2.4823   80.33 -0.2484  0.0473  0.2957  1261.4548  0.205304 -425.444119 -425.434394 -425.433450 -425.478186  38.326 -2123.324166 -2137.662747 -2150.703639 -1968.448670
85935    gdb_85936              CC1(O)CC(O)C(O)C1       2.62111    1.233730    1.074080   2.8407   73.47 -0.2466  0.0469  0.2935  1220.5835  0.181640 -461.374155 -461.364740 -461.363796 -461.407817  37.137 -1943.087894 -1955.843269 -1967.698169 -1801.073194
85936    gdb_85937                CC1CC(C)(C)CC1C       2.33135    1.238120    1.055700   0.1398   94.95 -0.2943  0.0729  0.3672  1367.5235  0.251855 -353.589682 -353.579216 -353.578272 -353.624487  41.228 -2487.332724 -2504.761787 -2520.174663 -2306.690454
85937    gdb_85938                CC1CC(C)(C)CC1O       2.43757    1.268890    1.102000   1.2913   88.19 -0.2595  0.0665  0.3260  1294.1711  0.228360 -389.518795 -389.508640 -389.507696 -389.553057  39.941 -2306.517261 -2322.363746 -2336.590630 -2138.649191
85938    gdb_85939                CC1CC(C)(C)OC1C       2.43457    1.283900    1.091730   1.3812   88.45 -0.2358  0.0753  0.3111  1305.5777  0.227547 -389.522681 -389.512388 -389.511444 -389.557225  40.019 -2308.955761 -2324.715650 -2338.942534 -2141.264648
85939    gdb_85940                CC1CC(C)(O)CC1C       2.40347    1.274730    1.085660   1.3720   88.05 -0.2560  0.0705  0.3265  1301.6268  0.228309 -389.519599 -389.509465 -389.508521 -389.553768  40.067 -2307.021778 -2322.881441 -2337.108325 -2139.095350
85940    gdb_85941                CC1CC(C)(O)CC1O       2.51547    1.321760    1.149470   2.6610   81.11 -0.2464  0.0576  0.3040  1220.5689  0.205587 -425.452320 -425.442805 -425.441861 -425.485893  37.981 -2128.470367 -2142.940725 -2155.981617 -1973.284882
85941    gdb_85942                CC1OC(C)(C)CC1O       2.42428    1.355010    1.161730   1.3580   81.38 -0.2444  0.0685  0.3128  1221.6136  0.204180 -425.450315 -425.440379 -425.439435 -425.484465  38.509 -2127.212212 -2141.418388 -2154.459280 -1972.388799
85942    gdb_85943                CC1OC(C)(C)OC1C       2.44242    1.378620    1.170630   0.9125   81.67 -0.2443  0.0825  0.3268  1224.2413  0.203115 -425.456922 -425.446745 -425.445800 -425.491513  38.704 -2131.358164 -2145.413110 -2158.453375 -1976.811482
85943    gdb_85944               CC1(C)CC=CC(O)C1       2.46322    1.303310    1.084520   1.7443   86.48 -0.2424  0.0163  0.2587  1250.5882  0.205758 -388.314016 -388.304626 -388.303682 -388.347255  37.452 -2178.359215 -2192.908639 -2205.949531 -2023.220165
85944    gdb_85945               CC1(O)CC=CC(O)C1       2.53204    1.345600    1.096560   1.8347   79.82 -0.2423  0.0248  0.2671  1200.4565  0.181621 -424.241961 -424.232618 -424.231674 -424.275287  36.617 -1996.810822 -2009.612005 -2021.466905 -1854.841303
85945    gdb_85946               CC1CC(C)(C)CC=C1       2.43006    1.301670    1.080990   0.1395   94.10 -0.2357  0.0300  0.2657  1303.1913  0.229106 -352.389768 -352.380089 -352.379145 -352.423248  38.705 -2362.227510 -2378.373317 -2392.600201 -2194.124752
85946    gdb_85947               CC1CC(C)(C)OC=N1       2.66455    1.326360    1.132740   2.2632   83.13 -0.2431  0.0317  0.2748  1217.0830  0.193807 -404.384910 -404.375569 -404.374625 -404.418374  36.251 -2074.241667 -2087.932659 -2100.380555 -1925.621181
85947    gdb_85948               CC1CC(C)(O)CC=C1       2.46623    1.314560    1.087940   1.2630   86.93 -0.2397  0.0262  0.2659  1253.4665  0.205452 -388.318467 -388.309005 -388.308061 -388.351806  37.621 -2181.152258 -2195.656501 -2208.697393 -2026.075959
85948    gdb_85949               CC1OC(C)(C)CC=C1       2.40568    1.434960    1.166510   0.9951   87.44 -0.2400  0.0247  0.2647  1213.0364  0.204600 -388.315795 -388.306268 -388.305323 -388.349217  37.545 -2179.475554 -2193.939009 -2206.979273 -2024.451338
85949    gdb_85950             CC(=O)C1(C)CC(O)C1       2.43391    1.448130    1.084890   4.0480   78.55 -0.2432 -0.0272  0.2159  1194.1739  0.180548 -424.241179 -424.231633 -424.230689 -424.275889  36.465 -1996.320110 -2008.993909 -2020.848809 -1855.219063
85950    gdb_85951             CC(=O)C1(O)CC(O)C1       2.51578    1.459180    1.095430   3.6626   71.63 -0.2472 -0.0321  0.2151  1146.1211  0.156551 -460.170065 -460.160661 -460.159717 -460.204285  35.520 -1815.362202 -1826.347374 -1837.016282 -1687.068614
85951    gdb_85952     CC1(CC([NH3+])C1)C([O-])=O       2.83849    1.226770    1.003000  16.1050   80.00 -0.1557 -0.0357  0.1199  1233.9041  0.170170 -440.234059 -440.224437 -440.223492 -440.268795  35.657 -1843.248074 -1854.985002 -1866.246279 -1708.540717
85952    gdb_85953             CC1(CC(O)C1)C(N)=O       2.68728    1.151200    1.033870   4.1273   74.80 -0.2455  0.0260  0.2714  1250.4763  0.169335 -440.310159 -440.300241 -440.299297 -440.345564  37.073 -1891.001509 -1902.552695 -1913.814599 -1756.713956
85953    gdb_85954             CC1CC(C)(C1)C(C)=O       2.69963    1.133660    1.006240   2.4735   86.16 -0.2374 -0.0078  0.2296  1348.0471  0.203174 -388.314334 -388.303967 -388.303023 -388.349769  38.622 -2178.558763 -2192.495111 -2205.536003 -2024.797723
85954    gdb_85955             CC1CC(C)(C1)C(N)=O       2.67552    1.128410    1.036360   3.2566   82.36 -0.2407  0.0310  0.2717  1312.2156  0.192706 -404.385936 -404.375661 -404.374717 -404.421632  38.360 -2074.885491 -2087.990389 -2100.438285 -1927.665605
85955    gdb_85956     CC1CC(C)([NH2+]1)C([O-])=O       3.02637    1.157440    1.037030   5.3234   74.75 -0.2410  0.0237  0.2647  1242.7192  0.170394 -440.316779 -440.307501 -440.306557 -440.351097  34.715 -1895.155619 -1907.108410 -1918.370314 -1760.185963
85956    gdb_85957             CC1CC(C)(O1)C(C)=O       2.81930    1.136890    1.076120   1.8471   78.82 -0.2298 -0.0135  0.2162  1275.6043  0.178726 -424.245620 -424.235270 -424.234326 -424.281829  37.303 -1999.106877 -2011.276159 -2023.131059 -1858.946467
85957    gdb_85958             CC1CC(C)(O1)C(N)=O       2.91161    1.180400    1.070430   2.6994   75.23 -0.2303  0.0347  0.2650  1234.8346  0.169229 -440.321900 -440.312084 -440.311140 -440.356774  36.441 -1898.369092 -1909.984284 -1921.246188 -1763.748331
85958    gdb_85959     CC1CC([NH3+])(C1)C([O-])=O       2.93255    1.176010    0.995740   4.7951   74.91 -0.2492  0.0202  0.2694  1262.3440  0.171025 -440.317286 -440.308096 -440.307151 -440.351278  34.961 -1895.473766 -1907.481778 -1918.743054 -1760.299542
85959    gdb_85960             CC1CC(O)(C1)C(C)=O       2.97162    1.149220    0.981380   2.5945   79.30 -0.2397 -0.0110  0.2287  1308.2187  0.179381 -424.243351 -424.233262 -424.232318 -424.278668  37.523 -1997.683059 -2010.016121 -2021.871021 -1856.962911
85960    gdb_85961             CC1CC(O)(C1)C(N)=O       3.02854    1.175490    0.984640   2.9236   75.66 -0.2400  0.0367  0.2767  1268.2556  0.169272 -440.318593 -440.308644 -440.307700 -440.354897  37.033 -1896.293920 -1907.825653 -1919.087557 -1762.570497
85961    gdb_85962      C[NH+]1CC(C)(C1)C([O-])=O       2.54400    1.468070    1.102570  11.2386   75.90 -0.1808 -0.0010  0.1798  1154.2874  0.171269 -440.257846 -440.248627 -440.247683 -440.292419  34.336 -1858.174631 -1870.164445 -1881.426349 -1723.364990
85962    gdb_85963             CN1CC(C1)(C(=O)N)N       3.04085    1.167840    0.985750   2.6124   76.53 -0.2157  0.0293  0.2450  1265.5696  0.171376 -436.469765 -436.460259 -436.459315 -436.504018  35.935 -1830.280601 -1842.089693 -1853.351597 -1694.909967
85963    gdb_85964     CN1CC([NH3+])(C1)C([O-])=O       3.06895    1.161910    0.986330   4.1954   72.17 -0.2274  0.0122  0.2395  1246.1937  0.159438 -456.349542 -456.340470 -456.339526 -456.383544  33.830 -1767.110525 -1778.303403 -1788.972311 -1638.319950
85964    gdb_85965             CC(=O)C1(CN(C1)C)O       3.17688    1.131590    0.964240   1.8388   76.68 -0.2248 -0.0191  0.2057  1296.9673  0.167880 -440.275705 -440.265807 -440.264862 -440.311092  36.263 -1869.381314 -1880.945050 -1892.206326 -1735.082465
85965    gdb_85966             CN1CC(C1)(C(=O)N)O       3.19522    1.155130    0.977090   2.3143   72.93 -0.2222  0.0273  0.2495  1253.7842  0.158002 -456.351054 -456.341457 -456.340512 -456.385676  35.701 -1768.059318 -1778.922754 -1789.591035 -1639.657799
85966    gdb_85967             NC(=O)C1(O)CC(O)C1       2.55383    1.514980    1.121010   4.5930   68.17 -0.2395  0.0186  0.2581  1097.0135  0.146693 -476.248128 -476.239078 -476.238134 -476.281960  34.712 -1715.743265 -1726.061396 -1736.137308 -1593.583578
85967    gdb_85968     [NH3+]C1(CC(O)C1)C([O-])=O       3.27768    1.166710    1.010960   4.7155   67.69 -0.2489  0.0153  0.2642  1185.6385  0.147909 -476.241126 -476.232422 -476.231478 -476.274452  33.352 -1711.349447 -1721.884696 -1731.960608 -1588.872241
85968    gdb_85969     [NH3+]C1CC(O)(C1)C([O-])=O       3.34626    1.196380    1.026450   5.7341   68.02 -0.2528  0.0152  0.2679  1175.3242  0.148016 -476.244887 -476.236346 -476.235402 -476.278216  33.030 -1713.709509 -1724.347041 -1734.422953 -1591.234185
85969    gdb_85970              CC1(CC(O)C1)C1CC1       3.30990    0.977310    0.925980   1.4836   85.32 -0.2525  0.0776  0.3301  1395.4098  0.204845 -388.265583 -388.255982 -388.255038 -388.300065  37.333 -2147.967072 -2162.384091 -2175.424983 -1993.608016
85970    gdb_85971              CC1(CC(O)C1)C1CO1       2.57318    1.252350    1.019140   3.1189   77.94 -0.2542  0.0763  0.3305  1249.3893  0.181066 -424.191670 -424.182425 -424.181481 -424.225482  35.473 -1965.252766 -1978.115446 -1989.970346 -1823.588217
85971    gdb_85972              CC1(CC(O)C1)N1CC1       2.76723    1.206850    1.019050   1.3566   81.89 -0.2263  0.0734  0.2998  1266.0648  0.192750 -404.301769 -404.292399 -404.291455 -404.335622  36.500 -2022.069941 -2035.742735 -2048.190631 -1873.693556
85972    gdb_85973              CC1CC(C)(C1)C1CC1       3.30851    0.972200    0.926610   0.1253   93.12 -0.2610  0.0847  0.3457  1456.2486  0.228385 -352.341019 -352.331146 -352.330201 -352.375760  38.474 -2331.637074 -2347.661144 -2361.887400 -2164.325604
85973    gdb_85974              CC1CC(C)(C1)C1CO1       2.58806    1.229760    1.012960   1.5549   85.56 -0.2626  0.0893  0.3519  1310.7021  0.204356 -388.267285 -388.257659 -388.256715 -388.301580  36.779 -2149.035092 -2163.436424 -2176.477316 -1994.558692
85974    gdb_85975              CC1CC(C)(C1)N1CC1       3.25322    1.036460    0.977690   0.9314   90.32 -0.2221  0.0865  0.3086  1386.7283  0.216323 -368.376678 -368.366948 -368.366004 -368.411385  37.650 -2205.409246 -2220.633869 -2234.267757 -2044.453815
85975    gdb_85976              CC1CC(C)(O1)C1CC1       3.67002    0.996530    0.968340   1.4771   86.06 -0.2368  0.0855  0.3223  1380.4196  0.204378 -388.273373 -388.263698 -388.262753 -388.308183  36.974 -2152.855367 -2167.225951 -2180.266215 -1998.702134
85976    gdb_85977              CC1CC(C)(O1)C1CN1       2.88211    1.231520    1.071480   2.0606   81.70 -0.2391  0.0781  0.3172  1251.8501  0.193516 -404.318618 -404.309191 -404.308247 -404.352747  35.821 -2032.642841 -2046.279866 -2058.727762 -1884.439647
85977    gdb_85978              CC1CC(C)(O1)C1CO1       2.66638    1.314470    1.100550   1.5998   78.45 -0.2422  0.0838  0.3259  1216.2629  0.180596 -424.200092 -424.190778 -424.189834 -424.234084  35.127 -1970.537647 -1983.357029 -1995.211929 -1828.986050
85978    gdb_85979              CC1CC(O)(C1)C1CC1       3.57007    0.974670    0.942250   1.4836   86.24 -0.2463  0.0719  0.3182  1405.4631  0.204727 -388.272978 -388.263401 -388.262457 -388.307154  37.322 -2152.607501 -2167.039581 -2180.080473 -1998.056427
85979    gdb_85980              CC1CC(O)(C1)C1CN1       3.65755    0.979410    0.946470   2.8105   82.38 -0.2334  0.0657  0.2991  1375.2889  0.193797 -404.314440 -404.305023 -404.304079 -404.348496  36.259 -2030.021108 -2043.664409 -2056.112305 -1881.772107
85980    gdb_85981              CC1CC(O)(C1)C1CO1       2.66719    1.239470    1.023170   1.4308   78.23 -0.2599  0.0713  0.3311  1262.6680  0.180660 -424.193958 -424.184586 -424.183641 -424.228034  35.663 -1966.688507 -1979.471493 -1991.325765 -1825.189620
85981    gdb_85982              CN1CC(O)(C1)C1CN1       4.12045    0.958710    0.945000   2.4834   79.98 -0.2262  0.0732  0.2994  1356.5019  0.182505 -420.347803 -420.338695 -420.337751 -420.381570  34.855 -1902.352519 -1915.300540 -1927.155440 -1760.299542
85982    gdb_85983              CN1CC(O)(C1)C1CO1       2.82082    1.209870    1.024670   0.8582   75.47 -0.2213  0.0771  0.2983  1244.2051  0.169365 -440.227047 -440.217933 -440.216989 -440.260981  34.286 -1838.847981 -1850.903684 -1862.165588 -1703.637362
85983    gdb_85984              OC1CC(O)(C1)C1CC1       3.86309    1.034000    1.013210   2.4053   79.11 -0.2422  0.0643  0.3065  1279.2550  0.182040 -424.198245 -424.189406 -424.188462 -424.231475  35.248 -1969.378638 -1982.496086 -1994.350986 -1827.348879
85984    gdb_85985              OC1CC(O)(C1)C1CN1       3.92722    1.044380    1.019750   3.6658   75.34 -0.2334  0.0593  0.2927  1246.6971  0.171132 -440.239774 -440.231127 -440.230183 -440.272862  34.120 -1846.834288 -1859.183038 -1870.444942 -1711.092796
85985    gdb_85986              OC1CC(O)(C1)C1CO1       3.49714    1.134550    1.050700   1.5916   71.10 -0.2536  0.0642  0.3178  1192.9166  0.157867 -460.119723 -460.111045 -460.110100 -460.152967  33.631 -1783.772144 -1795.212888 -1805.881168 -1654.866107
85986    gdb_85987              CC1(CC(O)C1=O)C=O       2.22961    1.384280    1.173120   1.1780   70.39 -0.2445 -0.0547  0.1898  1128.5932  0.132039 -458.975507 -458.965713 -458.964769 -459.010840  33.983 -1693.617926 -1702.581264 -1712.064180 -1579.393717
85987    gdb_85988              CC1CC(C)(C=O)C1=O       1.95384    1.569250    1.249400   2.3216   77.20 -0.2427 -0.0488  0.1939  1134.8705  0.156020 -423.054128 -423.044316 -423.043372 -423.089189  34.971 -1879.286544 -1890.016320 -1900.685228 -1751.776715
85988    gdb_85989              CC1CC(O)(C=O)C1=O       1.92614    1.722190    1.241450   1.6303   70.13 -0.2535 -0.0565  0.1970  1077.5841  0.132532 -458.976127 -458.966791 -458.965847 -459.010161  33.701 -1694.006981 -1703.257719 -1712.740635 -1578.967639
85989    gdb_85990              CC1NC(C)(C=O)C1=O       2.59682    1.205020    1.142510   4.1410   74.41 -0.2428 -0.0511  0.1917  1190.7488  0.144303 -439.094247 -439.084534 -439.083590 -439.129136  34.542 -1755.857406 -1765.760125 -1775.836037 -1634.617019
85990    gdb_85991              CC1OC(C)(C=O)C1=O       2.43619    1.269170    1.218180   2.9747   70.86 -0.2535 -0.0615  0.1920  1143.9503  0.131490 -458.976275 -458.966678 -458.965734 -459.011028  33.692 -1694.099852 -1703.186810 -1712.669726 -1579.511689
85991    gdb_85992              CN1CC(C)(C=O)C1=O       2.27665    1.329700    1.192890   3.2242   75.27 -0.2468 -0.0348  0.2120  1164.7059  0.145367 -439.121267 -439.111489 -439.110545 -439.156267  33.812 -1772.812699 -1782.674630 -1792.750542 -1651.641966
85992    gdb_85993              CN1CC(O)(C=O)C1=N       2.26787    1.400510    1.203330   3.4773   72.31 -0.2370 -0.0352  0.2019  1125.3940  0.133442 -455.136692 -455.127028 -455.126084 -455.171670  33.674 -1633.887854 -1642.932141 -1652.415057 -1519.080690
85993    gdb_85994              CN1CC(O)(C=O)C1=O       2.27513    1.382530    1.218730   2.8644   68.02 -0.2530 -0.0435  0.2095  1109.3529  0.121476 -475.042574 -475.032996 -475.032052 -475.077444  32.759 -1587.098900 -1595.308601 -1604.198521 -1478.961529
85994    gdb_85995              OC1CC(O)(C=O)C1=O       2.00593    1.801930    1.287970   2.0899   63.06 -0.2534 -0.0663  0.1871  1004.4153  0.109472 -494.898529 -494.889871 -494.888926 -494.931720  31.753 -1508.980305 -1516.878761 -1525.175057 -1406.526911
85995    gdb_85996               CC1(CC(O)C1O)C=O       2.54854    1.263350    1.168440   3.1709   72.26 -0.2417 -0.0217  0.2201  1148.7840  0.156332 -460.159626 -460.149826 -460.148882 -460.194226  35.839 -1808.811635 -1819.548314 -1830.217222 -1680.756501
85996    gdb_85997               CC1C(O)CC1(C)C=O       2.43429    1.250480    1.143970   1.9999   79.21 -0.2428 -0.0195  0.2233  1204.9900  0.179683 -424.229776 -424.219701 -424.218757 -424.264485  37.280 -1989.164624 -2001.506471 -2013.361371 -1848.062951
85997    gdb_85998               CC1C(O)CC1(O)C=O       2.49343    1.302260    1.214410   3.1165   72.10 -0.2480 -0.0297  0.2182  1132.6866  0.156510 -460.159334 -460.149805 -460.148861 -460.193482  35.518 -1808.628403 -1819.535137 -1830.204045 -1680.289634
85998    gdb_85999               CC1CC(C)(C=O)C1C       1.90591    1.449440    1.339490   2.5396   85.46 -0.2463 -0.0218  0.2245  1193.3975  0.203191 -388.303546 -388.293224 -388.292279 -388.338438  38.536 -2171.789196 -2185.753782 -2198.794046 -2017.687419
85999    gdb_86000               CC1CC(C)(C=O)C1O       1.99678    1.540000    1.355460   3.0747   78.51 -0.2479 -0.0367  0.2113  1127.1491  0.180510 -424.234103 -424.224375 -424.223430 -424.268186  36.575 -1991.879856 -2004.439449 -2016.293721 -1850.385362
86000    gdb_86001               CC1CC(O)(C=O)C1C       1.92672    1.470740    1.365890   1.5168   78.36 -0.2462 -0.0342  0.2121  1142.0491  0.179637 -424.229999 -424.220010 -424.219066 -424.264424  37.364 -1989.304559 -2001.700372 -2013.555272 -1848.024673
86001    gdb_86002               CC1CC(O)(C=O)C1O       1.97625    1.510770    1.369310   2.5249   71.47 -0.2452 -0.0331  0.2121  1093.7464  0.155989 -460.155763 -460.145949 -460.145005 -460.190045  36.198 -1806.387568 -1817.115462 -1827.784370 -1678.132886
86002    gdb_86003               CC1N(C)CC1(O)C=O       2.14878    1.337220    1.168550   2.2595   76.56 -0.2277 -0.0337  0.1940  1199.6945  0.167631 -440.269635 -440.259635 -440.258691 -440.304479  36.410 -1865.572334 -1877.072064 -1888.333968 -1730.932748
86003    gdb_86004               CC1NC(C)(C=O)C1O       2.73268    1.220540    1.055900   3.5147   75.68 -0.2345 -0.0291  0.2054  1229.0226  0.168377 -440.272875 -440.262939 -440.261994 -440.307687  36.617 -1867.605463 -1879.145354 -1890.406631 -1732.945797
86004    gdb_86005               CC1OC(C)(C=O)C1C       1.94871    1.482840    1.392750   3.3409   78.56 -0.2387 -0.0291  0.2096  1143.6258  0.178956 -424.230053 -424.219905 -424.218961 -424.264862  37.132 -1989.338444 -2001.634483 -2013.489383 -1848.299522
86005    gdb_86006               CC1OC(C)(C=O)C1O       2.00064    1.601830    1.373460   1.8534   71.72 -0.2504 -0.0465  0.2038  1083.8699  0.156131 -460.160500 -460.150898 -460.149954 -460.194784  35.263 -1809.360078 -1820.221004 -1830.889912 -1681.106651
86006    gdb_86007               OC1CC(O)(C=O)C1O       2.07861    1.605490    1.460350   3.2085   64.24 -0.2580 -0.0520  0.2060  1005.2530  0.133723 -496.089091 -496.080332 -496.079388 -496.121976  33.469 -1628.217055 -1637.829238 -1647.312154 -1512.200681
86007    gdb_86008              CC1(CC(O)C=C1)C=O       3.31572    1.037680    1.024310   2.0043   78.05 -0.2469 -0.0329  0.2140  1251.8496  0.157679 -423.046585 -423.037399 -423.036455 -423.080961  34.141 -1874.553243 -1885.675840 -1896.344748 -1746.613571
86008    gdb_86009              CC1CC(C)(C=O)C=C1       2.73041    1.134230    1.073430   2.7741   84.65 -0.2379 -0.0170  0.2209  1276.8719  0.180953 -387.119816 -387.110272 -387.109327 -387.154608  35.475 -2056.839588 -2069.515269 -2081.369542 -1916.046021
86009    gdb_86010              CC1CC(O)(C=O)C=C1       2.49734    1.290760    1.097400   3.2517   77.86 -0.2470 -0.0339  0.2132  1197.0266  0.157444 -423.047553 -423.038352 -423.037407 -423.081779  34.273 -1875.160672 -1886.273856 -1896.942137 -1747.126873
86010    gdb_86011              CC1OC(C)(C=O)C=C1       2.95028    1.193310    1.119430   3.0239   78.53 -0.2341 -0.0341  0.2000  1197.9259  0.156393 -423.048983 -423.039656 -423.038712 -423.083318  34.288 -1876.058010 -1887.092128 -1897.761036 -1748.092609
86011    gdb_86012              OC1CC(O)(C=O)C=C1       2.37919    1.618450    1.283960   3.3297   69.33 -0.2525 -0.0504  0.2021  1024.8680  0.134747 -458.975268 -458.966818 -458.965874 -459.007987  32.344 -1693.467951 -1703.274662 -1712.757578 -1577.603434
86012    gdb_86013              CC1(CC(O)C=C1)C#C       3.21925    1.126410    1.083080   1.3070   83.04 -0.2501  0.0010  0.2511  1206.6743  0.157693 -385.864853 -385.855628 -385.854684 -385.898564  35.439 -1897.190630 -1908.289382 -1918.958290 -1769.089688
86013    gdb_86014              CC1(CC(O)C=C1)C#N       2.87162    1.148120    1.087760   4.1660   77.56 -0.2697 -0.0150  0.2547  1197.3901  0.147439 -401.973498 -401.964666 -401.963722 -402.007102  33.289 -1816.762174 -1827.218357 -1837.294269 -1694.971462
86014    gdb_86015              CC1CC(C)(C=C1)C#C       2.78161    1.148850    1.082580   0.6493   90.54 -0.2427  0.0150  0.2577  1276.7930  0.180987 -349.940977 -349.931476 -349.930532 -349.974884  36.749 -2081.292358 -2093.995650 -2105.850551 -1940.199470
86015    gdb_86016              CC1CC(C)(C=C1)C#N       2.80583    1.151480    1.089570   4.0846   85.02 -0.2629 -0.0031  0.2597  1249.9684  0.170851 -366.050445 -366.041314 -366.040370 -366.084182  34.588 -2001.380342 -2013.426632 -2024.688536 -1866.558151
86016    gdb_86017              CC1CC(N)(C=C1)C#N       2.87315    1.147770    1.093760   3.0010   81.77 -0.2652 -0.0060  0.2591  1226.9481  0.159936 -382.093720 -382.084692 -382.083748 -382.127387  34.141 -1879.931623 -1891.153366 -1901.822274 -1751.442880
86017    gdb_86018              CC1CC(O)(C=C1)C#C       2.95103    1.130230    1.083780   1.1504   83.69 -0.2477  0.0067  0.2545  1238.8416  0.157248 -385.866127 -385.856821 -385.855877 -385.899984  35.585 -1897.990077 -1909.038000 -1919.706908 -1769.980751
86018    gdb_86019              CC1CC(O)(C=C1)C#N       2.97267    1.132800    1.090740   3.4151   78.23 -0.2700 -0.0133  0.2567  1212.1651  0.147033 -401.973281 -401.964369 -401.963424 -402.006948  33.450 -1816.626005 -1827.031987 -1837.107271 -1694.874826
86019    gdb_86020              CC1NC(C)(C=C1)C#N       2.86883    1.183460    1.127460   3.4102   82.30 -0.2397 -0.0070  0.2327  1207.3291  0.159054 -382.092397 -382.083328 -382.082384 -382.125977  34.280 -1879.101428 -1890.297444 -1900.966352 -1750.558092
86020    gdb_86021              CC1OC(C)(C=C1)C#C       2.95995    1.198070    1.153570   1.4796   83.92 -0.2448  0.0064  0.2512  1196.7464  0.156394 -385.865984 -385.856664 -385.855719 -385.899855  35.439 -1897.900343 -1908.939481 -1919.607762 -1769.899802
86021    gdb_86022              CC1OC(C)(C=C1)C#N       2.96110    1.205530    1.161470   4.4604   78.43 -0.2650 -0.0130  0.2520  1169.9025  0.146157 -401.973655 -401.964696 -401.963752 -402.007272  33.373 -1816.860693 -1827.237182 -1837.313094 -1695.078139
86022    gdb_86023              CN1CC(C)(N=C1)C#N       3.09947    1.166750    1.098750   5.8552   78.71 -0.2307  0.0061  0.2368  1195.4435  0.147841 -398.154424 -398.145371 -398.144427 -398.188324  32.749 -1769.419758 -1779.736633 -1789.812545 -1647.454598
86023    gdb_86024              NC1(CC(O)C=C1)C#N       3.34130    1.184800    1.123960   5.3745   74.39 -0.2525 -0.0214  0.2310  1126.5842  0.136757 -418.015667 -418.007097 -418.006152 -418.048612  32.650 -1694.619430 -1704.350840 -1713.833128 -1578.792564
86024    gdb_86025              OC1CC(O)(C=C1)C#C       3.46485    1.183740    1.121220   2.4555   76.01 -0.2535 -0.0119  0.2415  1131.5072  0.134493 -421.791243 -421.782557 -421.781613 -421.824263  33.729 -1714.666460 -1724.325706 -1733.808622 -1599.246847
86025    gdb_86026              OC1CC(O)(C=C1)C#N       3.45259    1.181040    1.121760   2.7179   70.60 -0.2738 -0.0320  0.2418  1109.5063  0.124090 -437.897260 -437.888892 -437.887947 -437.930214  31.725 -1632.588910 -1641.558524 -1650.447816 -1523.505256
86026    gdb_86027               CC1(CC#C)CC(O)C1       3.13099    0.962510    0.878920   1.3847   83.91 -0.2574  0.0477  0.3051  1401.4200  0.179919 -387.049193 -387.039339 -387.038395 -387.083628  37.803 -2012.523019 -2025.004173 -2036.859073 -1871.505432
86027    gdb_86028               CC1(CC#N)CC(O)C1       3.16768    0.962380    0.879900   3.6059   78.79 -0.2692  0.0278  0.2970  1373.2974  0.169699 -403.157780 -403.148280 -403.147335 -403.192111  35.706 -1932.058168 -1943.872280 -1955.133556 -1797.352693
86028    gdb_86029               CC1CC(C)(CC#C)C1       3.18831    0.935370    0.867160   0.7050   91.62 -0.2561  0.0529  0.3091  1475.8446  0.203384 -351.124817 -351.114639 -351.113695 -351.159674  39.020 -2196.310993 -2210.366567 -2223.407459 -2042.443276
86029    gdb_86030               CC1CC(C)(CC#C)O1       2.92264    1.067370    0.940060   1.9479   84.66 -0.2409  0.0494  0.2904  1359.1558  0.179217 -387.055349 -387.045319 -387.044374 -387.090423  37.589 -2016.385965 -2028.756677 -2040.610950 -1875.769356
86030    gdb_86031               CC1CC(C)(CC#N)C1       3.23531    0.933350    0.866980   4.0619   86.48 -0.2953  0.0333  0.3286  1448.4323  0.193237 -367.234037 -367.224227 -367.223283 -367.268766  36.884 -2116.243355 -2129.640672 -2142.088568 -1968.672691
86031    gdb_86032               CC1CC(C)(CC#N)O1       2.94189    1.071970    0.942900   5.2675   79.51 -0.2591  0.0293  0.2883  1329.6217  0.169042 -403.163853 -403.154201 -403.153257 -403.198786  35.461 -1935.869030 -1947.587761 -1958.849665 -1801.541316
86032    gdb_86033               CC1CC(O)(CC#C)C1       2.87279    1.073620    0.941170   1.0887   84.26 -0.2509  0.0409  0.2918  1346.7264  0.179822 -387.053633 -387.043777 -387.042833 -387.088362  37.647 -2015.309159 -2027.789058 -2039.643958 -1874.476060
86033    gdb_86034               CC1CC(O)(CC#N)C1       3.60799    0.922630    0.877490   3.3373   79.63 -0.2735  0.0243  0.2977  1404.4006  0.169530 -403.162567 -403.153057 -403.152113 -403.197090  35.648 -1935.062053 -1946.869890 -1958.131794 -1800.477061
86034    gdb_86035               CN1CC(C1)(CC#N)N       3.60048    0.943410    0.888740   3.6390   80.35 -0.2268  0.0274  0.2542  1382.1773  0.170750 -399.313427 -399.303912 -399.302968 -399.347916  35.267 -1868.852951 -1880.657023 -1891.918927 -1733.886433
86035    gdb_86036               CN1CC(C1)(CC#C)O       3.64332    0.951210    0.898490   1.7427   81.97 -0.2101  0.0380  0.2481  1383.8652  0.168027 -403.085881 -403.076112 -403.075168 -403.120544  36.593 -1886.940898 -1898.586210 -1909.848114 -1752.443757
86036    gdb_86037               CN1CC(C1)(CC#N)O       3.59627    0.952630    0.892920   4.8309   76.76 -0.2353  0.0313  0.2666  1363.0080  0.157926 -419.193488 -419.184116 -419.183172 -419.227913  34.522 -1805.861088 -1816.866341 -1827.535249 -1677.591973
86037    gdb_86038               OC1CC(O)(CC#C)C1       2.77122    1.169660    0.991760   0.9262   77.22 -0.2507  0.0439  0.2946  1245.4727  0.156570 -422.979507 -422.970112 -422.969167 -423.013405  36.238 -1832.461194 -1843.452642 -1854.120923 -1704.221573
86038    gdb_86039               OC1CC(O)(CC#N)C1       2.73478    1.191170    1.000930   4.3250   72.06 -0.2695  0.0256  0.2951  1212.5225  0.146257 -439.087479 -439.078429 -439.077484 -439.121226  34.209 -1751.610425 -1761.929183 -1772.004467 -1629.653423
86039    gdb_86040               CC1(CC(O)C1)NC=O       3.34933    1.021820    1.005140   4.7618   75.95 -0.2421  0.0316  0.2736  1275.5890  0.169485 -440.299587 -440.290005 -440.289061 -440.333966  35.837 -1884.367484 -1896.129513 -1907.391417 -1749.436106
86040    gdb_86041               CC1(CC(O)C1)OC=N       2.97917    0.994860    0.869040   4.1010   77.70 -0.2581  0.0217  0.2798  1391.2167  0.168901 -440.270768 -440.261187 -440.260242 -440.305275  35.871 -1866.283302 -1878.045958 -1889.307235 -1731.432245
86041    gdb_86042               CC1(CC(O)C1)OC=O       3.95671    0.909610    0.873730   4.2770   72.79 -0.2660  0.0088  0.2747  1362.8645  0.156760 -460.174827 -460.165486 -460.164542 -460.208863  34.705 -1818.350400 -1829.375105 -1840.044013 -1689.941350
86042    gdb_86043               CC1(CC=O)CC(O)C1       3.54354    0.855140    0.798380   2.2093   79.03 -0.2488 -0.0235  0.2253  1482.3219  0.179798 -424.224813 -424.214911 -424.213967 -424.259984  36.653 -1986.050297 -1998.500703 -2010.355603 -1845.238533
86043    gdb_86044               CC1CC(C)(C1)NC=O       2.96212    1.038950    0.958070   3.5274   83.35 -0.2449  0.0306  0.2754  1366.4339  0.192891 -404.376368 -404.366451 -404.365507 -404.411058  37.193 -2068.881485 -2082.211031 -2094.658927 -1921.030325
86044    gdb_86045               CC1CC(C)(C1)OC=O       3.77193    0.897970    0.854660   4.3526   79.84 -0.2671  0.0093  0.2764  1441.8721  0.180109 -424.249527 -424.239752 -424.238808 -424.284286  36.087 -2001.558555 -2014.088654 -2025.943554 -1860.488256
86045    gdb_86046               CC1CC(C)(CC=O)C1       3.55682    0.844050    0.794340   2.9287   86.66 -0.2435 -0.0192  0.2243  1551.0734  0.203122 -388.301215 -388.290957 -388.290013 -388.336969  37.898 -2170.326473 -2184.331219 -2197.372111 -2016.765608
86046    gdb_86047               CC1CC(C)(CC=O)O1       3.02652    0.993840    0.876810   3.6329   79.45 -0.2422 -0.0204  0.2218  1407.2117  0.179303 -424.233310 -424.223292 -424.222348 -424.269026  36.356 -1991.382241 -2003.759856 -2015.614756 -1850.912469
86047    gdb_86048               CC1CC(O)(CC=O)C1       3.52467    0.940510    0.921530   2.5466   79.23 -0.2508 -0.0337  0.2172  1391.2654  0.180120 -424.234981 -424.225419 -424.224475 -424.269442  36.046 -1992.430809 -2005.094568 -2016.949468 -1851.173513
86048    gdb_86049               CC1(CN(C1)C)NC=O       3.08579    1.051790    0.977210   3.5554   80.66 -0.2171  0.0282  0.2453  1325.9988  0.181354 -420.410190 -420.400402 -420.399458 -420.444890  36.030 -1941.500923 -1954.022238 -1965.877138 -1800.033412
86049    gdb_86050               CC1(CN(C1)C)OC=O       3.27074    0.958700    0.861230   3.6084   77.42 -0.2299  0.0040  0.2339  1409.6948  0.168492 -440.283837 -440.274241 -440.273296 -440.318334  34.962 -1874.484217 -1886.237461 -1897.498737 -1739.626885
86050    gdb_86051               CN1CC(C1)(CC=O)O       3.55592    0.974870    0.947290   3.2438   76.50 -0.2101 -0.0379  0.1723  1341.0383  0.168249 -440.266461 -440.256967 -440.256022 -440.300979  35.015 -1863.580621 -1875.397870 -1886.659147 -1728.736467
86051    gdb_86052               OC1CC(O)(CC=O)C1       2.81911    1.186690    1.030390   2.8357   71.62 -0.2488 -0.0323  0.2166  1210.2568  0.156984 -460.159962 -460.150891 -460.149946 -460.193672  34.531 -1809.022478 -1820.216611 -1830.884892 -1680.408861
86052    gdb_86053            CC1=C(C)C(=O)C(O)C1       2.33090    1.502150    0.951550   3.5542   80.61 -0.2403 -0.0435  0.1968  1240.5025  0.157705 -423.079617 -423.070043 -423.069098 -423.114317  34.634 -1895.281120 -1906.160244 -1916.828524 -1767.544761
86053    gdb_86054              CC1=C(N)CC(O)C1=O       2.36853    1.531840    0.966330   5.5165   78.49 -0.2193 -0.0173  0.2020  1197.4361  0.147336 -439.140129 -439.130806 -439.129862 -439.174177  34.452 -1784.648774 -1794.796222 -1804.872134 -1662.880652
86054    gdb_86055              CC1CC(C)=C(C)C1=O       2.22197    1.510150    0.954420   3.5755   87.72 -0.2289 -0.0317  0.1972  1290.1928  0.180915 -387.156578 -387.146499 -387.145555 -387.192289  36.199 -2079.908073 -2092.248038 -2104.102938 -1939.691187
86055    gdb_86056              CC1CC(N)=C(C)C1=O       2.25638    1.536530    0.969500   5.4437   85.58 -0.2112 -0.0074  0.2038  1247.3696  0.170599 -403.215439 -403.205685 -403.204741 -403.250062  36.018 -1968.239709 -1979.894434 -1991.156338 -1833.717467
86056    gdb_86057            CC1=C(C(=O)N(C1)C)C       2.37999    1.514160    0.947170   3.9738   84.67 -0.2305 -0.0133  0.2173  1269.4265  0.169805 -403.219107 -403.209066 -403.208122 -403.254292  35.327 -1970.541412 -1982.016042 -1993.277946 -1836.371831
86057    gdb_86058              CC1=C(CN(C1=O)C)N       2.41546    1.535100    0.956220   5.2112   82.04 -0.2065  0.0027  0.2092  1231.6914  0.159107 -419.271317 -419.261460 -419.260516 -419.306377  35.093 -1854.699486 -1865.400397 -1876.069305 -1726.828839
86058    gdb_86059             CC1=C(C)C(O)C(O)C1       2.12916    1.566050    1.041060   2.4034   81.46 -0.2330  0.0220  0.2549  1220.7327  0.181624 -424.250837 -424.241204 -424.240260 -424.284804  36.650 -2002.380591 -2014.999797 -2026.854698 -1860.813306
86059    gdb_86060               CC1C(O)CC(C)=C1C       2.06322    1.545350    1.016700   1.7495   88.95 -0.2238  0.0290  0.2529  1281.2422  0.204432 -388.321412 -388.311237 -388.310293 -388.355867  38.591 -2183.000272 -2197.057101 -2210.097993 -2028.624273
86060    gdb_86061               CC1CC(C)=C(C)C1C       2.21061    1.371310    0.956460   0.1639   96.03 -0.2151  0.0375  0.2526  1378.3320  0.227901 -352.394448 -352.383909 -352.382965 -352.429244  39.981 -2365.164252 -2380.770401 -2394.997285 -2197.887296
86061    gdb_86062               CC1CC(C)=C(C)C1O       2.24729    1.401440    0.966060   1.7427   88.98 -0.2293  0.0238  0.2532  1327.1702  0.204389 -388.323066 -388.312706 -388.311762 -388.357891  38.765 -2184.038172 -2197.978912 -2211.019804 -2029.894351
86062    gdb_86063              CC1=C(CC(O)C1)C#C       2.48648    1.282960    0.956970   1.4246   88.26 -0.2234 -0.0172  0.2063  1268.4875  0.157669 -385.884634 -385.875334 -385.874390 -385.918454  35.281 -1909.603386 -1920.655074 -1931.323982 -1781.570842
86063    gdb_86064              CC1=C(CC(O)C1)C#N       2.51252    1.281370    0.958270   3.6638   81.56 -0.2575 -0.0402  0.2173  1242.5202  0.147502 -401.990964 -401.982040 -401.981096 -402.024618  33.100 -1827.722246 -1838.120698 -1848.196610 -1705.962910
86064    gdb_86065              CC1CC(C)=C(C1)C#C       2.71585    1.162400    0.843770   0.9074   95.99 -0.2146 -0.0090  0.2055  1410.6593  0.181082 -349.960019 -349.950328 -349.949384 -349.994239  36.679 -2093.241385 -2105.825450 -2117.680350 -1952.344906
86065    gdb_86066              CC1CC(C)=C(C1)C#N       2.74878    1.162310    0.846940   4.6698   89.12 -0.2477 -0.0319  0.2158  1381.4805  0.171019 -366.067193 -366.057891 -366.056947 -366.101254  34.441 -2011.889863 -2023.828849 -2035.090753 -1877.270985
86066    gdb_86067              CC1=C(CN(C1)C)C#N       2.80980    1.204880    0.866750   4.4215   86.48 -0.2198 -0.0369  0.1829  1335.5870  0.159004 -382.097368 -382.088129 -382.087185 -382.131307  33.540 -1882.220776 -1893.310115 -1903.979023 -1753.902715
86067    gdb_86068              CC1=C(CC(O)C1)C=O       2.14821    1.376220    0.941220   3.6374   81.57 -0.2475 -0.0558  0.1917  1271.0754  0.157991 -423.061142 -423.051935 -423.050991 -423.095190  33.965 -1883.687892 -1894.797311 -1905.466219 -1755.542396
86068    gdb_86069              CC1CC(C)=C(C1)C=O       2.23353    1.268870    0.838340   3.7954   89.15 -0.2405 -0.0482  0.1923  1405.8376  0.181568 -387.137113 -387.127604 -387.126660 -387.171410  35.227 -2067.693611 -2080.391255 -2092.246155 -1926.589427
86069    gdb_86070              CC1CC(C=O)=C(C)N1       2.22067    1.359940    0.932740   5.5088   87.72 -0.2022 -0.0243  0.1779  1301.7148  0.170536 -403.193928 -403.184482 -403.183538 -403.228253  34.774 -1954.741363 -1966.589361 -1977.851265 -1820.032124
86070    gdb_86071              CC1CC(N)=C(C1)C=O       2.31303    1.265780    0.843360   5.3649   86.90 -0.2103 -0.0280  0.1824  1372.1287  0.171010 -403.194286 -403.184998 -403.184054 -403.228157  35.052 -1954.966011 -1966.913155 -1978.175059 -1819.971883
86071    gdb_86072              NC1=C(CC(O)C1)C=O       2.33201    1.276770    0.847010   6.2946   79.71 -0.2126 -0.0305  0.1821  1313.9379  0.147325 -439.116798 -439.107683 -439.106739 -439.150597  34.006 -1770.008361 -1780.286331 -1790.362243 -1648.083990
86072    gdb_86073               CC1=C2CCC2C(O)C1       2.05121    1.799080    1.155630   1.5371   86.41 -0.2215  0.0206  0.2421  1147.5868  0.183056 -387.080237 -387.071647 -387.070703 -387.113082  33.798 -2032.003409 -2045.277734 -2057.132634 -1889.988082
86073    gdb_86074               CC1=C2COC2C(O)C1       2.19033    1.785400    1.195970   2.8581   78.93 -0.2266  0.0118  0.2385  1092.6813  0.158741 -422.988024 -422.979495 -422.978551 -423.020974  32.350 -1837.805689 -1849.340559 -1860.009467 -1708.971188
86074    gdb_86075               CC1CC(C)=C2CCC12       1.98489    1.780760    1.121840   0.1576   93.39 -0.2112  0.0309  0.2422  1208.4817  0.206508 -351.154080 -351.145142 -351.144198 -351.187298  35.141 -2214.673789 -2229.507474 -2242.548366 -2059.777585
86075    gdb_86076               CC1CC(C)=C2COC12       2.12868    1.765470    1.174960   1.8067   85.38 -0.2259  0.0129  0.2388  1141.5801  0.182546 -387.069123 -387.060365 -387.059421 -387.102255  33.561 -2025.029274 -2038.198178 -2050.053078 -1883.194042
86076    gdb_86077             CC1=CC(C)(C)C(O)C1       2.26025    1.356260    1.130070   1.6593   87.96 -0.2346  0.0241  0.2587  1255.7471  0.204058 -388.317040 -388.306978 -388.306033 -388.351126  38.918 -2180.256803 -2194.384540 -2207.424805 -2025.649253
86077    gdb_86078             CC1=CC(C)(O)C(O)C1       2.47994    1.327000    1.063280   2.8036   81.00 -0.2483  0.0071  0.2554  1238.4836  0.181013 -424.251062 -424.241471 -424.240527 -424.284782  37.205 -2002.521781 -2015.167342 -2027.022242 -1860.799501
86078    gdb_86079               CC1CC(C)=CC1(C)C       2.28130    1.307040    1.038680   0.2951   95.29 -0.2251  0.0340  0.2591  1343.6476  0.227418 -352.391150 -352.380768 -352.379824 -352.425472  40.291 -2363.094728 -2378.799395 -2393.026279 -2195.520332
86079    gdb_86080               CC1CC(C)=CC1(C)O       2.34663    1.312460    1.042670   1.3773   88.12 -0.2318  0.0288  0.2606  1298.7589  0.203780 -388.319503 -388.309343 -388.308399 -388.353686  39.171 -2181.802357 -2195.868599 -2208.909491 -2027.255676
86080    gdb_86081               CC1OC(C)=NC1(C)C       2.28686    1.450430    1.130170   1.2365   83.33 -0.2376  0.0329  0.2705  1227.6193  0.192414 -404.394950 -404.384945 -404.384001 -404.429437  37.635 -2080.541858 -2093.816183 -2106.264079 -1932.563313
86081    gdb_86082               CC1OC(N)=NC1(C)C       2.31664    1.477940    1.144920   1.5034   79.82 -0.2191  0.0603  0.2794  1185.6874  0.182056 -420.451030 -420.441410 -420.440466 -420.484772  37.166 -1967.128391 -1979.755127 -1991.610027 -1825.059726
86082    gdb_86083             CC1=CC2(CC2)C(O)C1       2.57269    1.353590    1.042370   1.5487   86.89 -0.2189  0.0260  0.2450  1240.6724  0.182158 -387.097001 -387.087957 -387.087012 -387.130613  35.115 -2042.522970 -2055.512406 -2067.366679 -1900.988942
86083    gdb_86084             CC1=CC2(CN2)C(O)C1       2.80621    1.347750    1.009400   3.0202   83.27 -0.2265  0.0112  0.2377  1224.5010  0.171387 -403.143403 -403.134781 -403.133836 -403.176485  33.660 -1923.036471 -1935.401536 -1946.662812 -1787.547238
86084    gdb_86085             CC1=CC2(CO2)C(O)C1       2.88073    1.350920    1.015850   2.3808   79.00 -0.2429  0.0038  0.2467  1202.7577  0.158650 -423.025027 -423.016491 -423.015547 -423.058000  33.022 -1861.025404 -1872.555882 -1883.224790 -1732.205337
86085    gdb_86086               CC1CC(C)=CC11CC1       2.55878    1.336580    0.979160   0.3275   93.86 -0.2101  0.0336  0.2437  1315.2366  0.205807 -351.170013 -351.160803 -351.159859 -351.203540  36.279 -2224.671890 -2239.334892 -2252.375785 -2069.969586
86086    gdb_86087               CC1CC(C)=CC11CN1       2.60584    1.339570    0.980660   1.8270   89.85 -0.2170  0.0271  0.2441  1291.8395  0.194655 -367.212083 -367.203049 -367.202105 -367.245438  35.321 -2102.467022 -2116.351286 -2128.799182 -1954.034161
86087    gdb_86088               CC1CC(C)=CC11CO1       2.61170    1.347380    0.980620   2.1495   86.17 -0.2300  0.0171  0.2471  1274.7298  0.181887 -387.097176 -387.088206 -387.087262 -387.130639  34.604 -2042.632784 -2055.668656 -2067.523556 -1901.005258
86088    gdb_86089               CC1OC(C)=NC11CC1       2.59836    1.476090    1.074980   1.2464   81.59 -0.2214  0.0306  0.2520  1192.0506  0.170347 -403.171598 -403.162663 -403.161719 -403.205472  33.799 -1940.729087 -1952.897742 -1964.159646 -1805.736841
86089    gdb_86090               CC1OC(N)=NC11CC1       2.63690    1.500140    1.083930   1.6096   77.78 -0.2045  0.0589  0.2635  1153.0134  0.159984 -419.226856 -419.218271 -419.217327 -419.260332  33.359 -1826.799808 -1838.298911 -1848.967819 -1697.935188
86090    gdb_86091              CC1=CC(C#C)C(O)C1       2.99722    1.194460    0.972300   1.1422   84.47 -0.2376  0.0214  0.2589  1264.8477  0.157744 -385.873855 -385.864698 -385.863753 -385.907465  34.948 -1902.839466 -1913.980889 -1924.649169 -1774.675146
86091    gdb_86092              CC1=CC(C#N)C(O)C1       3.00351    1.202930    0.975970   4.0224   78.93 -0.2547  0.0050  0.2597  1237.1343  0.147448 -401.981838 -401.973010 -401.972066 -402.015343  32.919 -1821.995599 -1832.454292 -1842.530204 -1700.142764
86092    gdb_86093                CC1CC(C)=CC1C#C       2.41498    1.293100    0.977520   0.9407   90.81 -0.2345  0.0221  0.2566  1306.3777  0.181150 -349.946460 -349.936862 -349.935918 -349.980595  36.519 -2084.732990 -2097.375414 -2109.230314 -1943.783174
86093    gdb_86094                CC1CC(C)=CC1C#N       2.45569    1.296450    0.983090   4.2760   85.38 -0.2526  0.0045  0.2571  1277.9877  0.171067 -366.056212 -366.047011 -366.046067 -366.090132  34.328 -2004.999187 -2017.001551 -2028.263455 -1870.291830
86094    gdb_86095                CC1NC(N)=NC1C#N       2.92299    1.298610    1.015750   6.1400   73.97 -0.2335  0.0289  0.2625  1169.0993  0.138028 -414.225106 -414.216533 -414.215589 -414.258454  32.170 -1665.169178 -1674.898077 -1684.380993 -1549.235007
86095    gdb_86096                CC1OC(C)=NC1C#C       2.65738    1.356360    1.027430   1.5673   78.90 -0.2498  0.0192  0.2690  1205.1883  0.145975 -401.943730 -401.934488 -401.933544 -401.978194  33.819 -1798.082486 -1808.281390 -1818.357302 -1676.831432
86096    gdb_86097                CC1OC(C)=NC1C#N       2.70302    1.360360    1.033170   4.3096   73.71 -0.2689  0.0005  0.2694  1176.9020  0.135619 -418.051135 -418.042236 -418.041292 -418.085481  31.760 -1716.875919 -1726.400878 -1735.883794 -1601.928193
86097    gdb_86098                CC1OC(N)=NC1C#C       2.61952    1.404750    1.055100   2.0782   75.37 -0.2295  0.0412  0.2707  1156.9962  0.135695 -418.000065 -417.991221 -417.990276 -418.033625  33.355 -1684.829035 -1694.388507 -1703.870795 -1569.388086
86098    gdb_86099                CC1OC(N)=NC1C#N       2.65801    1.412690    1.062690   5.3244   70.23 -0.2467  0.0230  0.2697  1128.0336  0.125274 -434.108429 -434.099906 -434.098962 -434.141837  31.401 -1604.224248 -1613.095971 -1621.985891 -1495.065293
86099    gdb_86100                CN1CC(C)=CC1C#N       2.55964    1.272080    0.911130   4.8343   83.30 -0.2259  0.0028  0.2287  1304.8883  0.158644 -382.086838 -382.077581 -382.076637 -382.120920  33.679 -1875.613106 -1886.691150 -1897.360058 -1747.384779
86100    gdb_86101              CC1=CC(C=O)C(O)C1       2.58627    1.282660    1.003090   3.0052   78.23 -0.2409 -0.0167  0.2242  1235.7223  0.157776 -423.051759 -423.042622 -423.041678 -423.085897  33.719 -1877.799975 -1888.953320 -1899.622228 -1749.710955
86101    gdb_86102                CC1CC(C)=CC1C=O       2.46648    1.220930    0.905350   3.2756   86.00 -0.2306 -0.0240  0.2067  1349.7098  0.181146 -387.124838 -387.115233 -387.114289 -387.159645  35.328 -2059.990938 -2072.628342 -2084.483242 -1919.206784
86102    gdb_86103                CC1CC(C)=CN1C=O       2.32829    1.326060    0.915790   4.1446   86.66 -0.2034  0.0038  0.2072  1317.8866  0.170667 -403.201032 -403.191758 -403.190814 -403.235263  34.126 -1959.199187 -1971.155116 -1982.417020 -1824.430962
86103    gdb_86104                CC1OC(C)=NC1C=O       3.13244    1.226970    0.967960   2.2503   73.24 -0.2413 -0.0308  0.2105  1229.4585  0.145792 -439.123728 -439.114465 -439.113520 -439.158857  32.708 -1774.356999 -1784.542097 -1794.617382 -1653.267214
86104    gdb_86105                CC1OC(N)=NC1C=O       3.20094    1.240480    0.975050   3.0762   69.63 -0.2270 -0.0262  0.2008  1188.9121  0.135415 -455.180492 -455.171565 -455.170620 -455.215296  32.286 -1661.372748 -1670.879509 -1680.361798 -1546.456397
86105    gdb_86106                CN1CC(C)=CC1C=O       2.45097    1.235520    0.872320   3.4003   83.97 -0.2123 -0.0249  0.1874  1356.9330  0.168954 -403.160595 -403.150975 -403.150030 -403.195569  34.564 -1933.824606 -1945.563417 -1956.824693 -1799.522620
86106    gdb_86107               CC1=CC2CC2C(O)C1       2.41168    1.497640    1.030890   1.2690   84.91 -0.2177  0.0243  0.2420  1214.0427  0.183472 -387.097656 -387.089018 -387.088074 -387.130473  34.187 -2042.933988 -2056.178193 -2068.033093 -1900.901091
86107    gdb_86108               CC1=CC2NC2C(O)C1       2.49285    1.498530    1.040920   1.6002   80.98 -0.2234  0.0142  0.2376  1187.9488  0.172319 -403.141423 -403.132986 -403.132042 -403.174178  33.217 -1921.794003 -1934.275157 -1945.537061 -1786.099574
86108    gdb_86109               CC1=CC2OC2C(O)C1       2.51135    1.511020    1.047310   1.6596   77.04 -0.2360  0.0000  0.2360  1166.8484  0.159380 -423.024777 -423.016392 -423.015447 -423.057527  32.562 -1860.868527 -1872.493759 -1883.162039 -1731.908525
86109    gdb_86110               CC1CC(C)=CC2CC12       2.35898    1.489690    1.023320   0.2569   92.05 -0.2127  0.0294  0.2421  1266.8962  0.206915 -351.173867 -351.164971 -351.164027 -351.206886  35.428 -2227.090309 -2241.950350 -2254.991242 -2072.069231
86110    gdb_86111               CC1CC(C)=CC2NC12       2.43459    1.496590    1.033960   1.1866   88.58 -0.2169  0.0223  0.2392  1239.9223  0.195544 -367.216022 -367.207259 -367.206315 -367.248981  34.595 -2104.938780 -2118.993099 -2131.440995 -1956.257425
86111    gdb_86112               CC1CC(C)=CC2OC12       2.46851    1.505150    1.040510   1.8837   84.56 -0.2291  0.0080  0.2371  1218.1508  0.182772 -387.100560 -387.091874 -387.090930 -387.133521  33.844 -2044.756274 -2057.970359 -2069.825259 -1902.813738
86112    gdb_86113               CC1OC(C)=NC2CC12       2.43159    1.680390    1.119010   1.8362   80.72 -0.2265  0.0264  0.2530  1143.3502  0.171234 -403.166696 -403.158108 -403.157164 -403.199723  33.033 -1937.653038 -1950.039438 -1961.301342 -1802.129292
86113    gdb_86114              CC1=CCC(=O)C(O)C1       2.77500    1.307940    0.942200   2.9401   77.96 -0.2470 -0.0257  0.2213  1250.1989  0.158846 -423.070158 -423.061443 -423.060499 -423.103498  33.234 -1889.345513 -1900.763667 -1911.432575 -1760.755741
86114    gdb_86115              CC1=CNC(=O)C(O)C1       2.96912    1.317400    0.943680   3.7860   76.04 -0.2202 -0.0106  0.2096  1222.1620  0.148443 -439.143089 -439.134609 -439.133665 -439.175976  32.572 -1786.506200 -1797.182638 -1807.258550 -1664.009541
86115    gdb_86116                CC1CC(C)=CCC1=O       2.64671    1.299090    0.929720   2.8044   85.14 -0.2329 -0.0096  0.2233  1308.9833  0.181956 -387.141877 -387.132598 -387.131654 -387.175850  35.032 -2070.683064 -2083.525035 -2095.379935 -1929.375567
86116    gdb_86117                CC1CC(C)=CNC1=O       2.81311    1.314920    1.044730   3.2142   82.91 -0.2084  0.0013  0.2097  1213.8754  0.171775 -403.213873 -403.204855 -403.203911 -403.247359  34.237 -1967.257030 -1979.373602 -1990.635506 -1832.021311
86117    gdb_86118                CC1OC(C)=NCC1=O       2.81742    1.396750    1.068080   2.0703   73.41 -0.2317 -0.0305  0.2012  1157.5115  0.146176 -439.127037 -439.117907 -439.116963 -439.161946  32.773 -1776.433426 -1786.701983 -1796.777895 -1655.205590
86118    gdb_86119                CC1OC(N)=NCC1=O       2.83000    1.444040    0.987210   2.8844   70.25 -0.2274 -0.0255  0.2019  1161.0295  0.135694 -455.185776 -455.176971 -455.176027 -455.220031  32.414 -1664.688506 -1674.271823 -1683.754739 -1549.427653
86119    gdb_86120              CC1=CCC(=O)N(C1)C       2.86210    1.312400    0.920160   3.7332   83.05 -0.2349  0.0190  0.2539  1286.6797  0.171092 -403.205228 -403.195910 -403.194966 -403.239639  33.921 -1961.832215 -1973.760534 -1985.022438 -1827.176941
86120    gdb_86121              CC1=CNC(=O)N(C1)C       2.98450    1.339660    0.940810   3.2887   80.56 -0.2021  0.0187  0.2207  1247.8178  0.159980 -419.270145 -419.260797 -419.259852 -419.304906  33.641 -1853.964045 -1864.984358 -1875.652639 -1725.905774
86121    gdb_86122                CC1=CCC=CC(O)C1       2.04987    1.725110    1.103760   1.5913   85.44 -0.2306  0.0111  0.2417  1174.8843  0.183097 -387.101429 -387.092417 -387.091473 -387.134972  34.883 -2045.301580 -2058.311096 -2070.165996 -1903.724254
86122    gdb_86123                CC1CC(C)=CCC=C1       1.99713    1.672280    1.069530   0.2851   93.05 -0.2249  0.0278  0.2527  1242.0729  0.206420 -351.174665 -351.165280 -351.164336 -351.208779  36.200 -2227.591062 -2242.144250 -2255.185142 -2073.257106
86123    gdb_86124                CC1OC(C)=NCC=C1       2.15262    1.675300    1.020510   1.8092   82.26 -0.2293 -0.0001  0.2293  1215.5854  0.170348 -403.163268 -403.154154 -403.153210 -403.197094  34.152 -1935.501937 -1947.558268 -1958.820172 -1800.479571
86124    gdb_86125              CC1CC(C)C(=O)C1=O       2.41280    1.455090    0.961880   4.4144   76.03 -0.2285 -0.0860  0.1425  1239.2562  0.157766 -423.077279 -423.068033 -423.067088 -423.111429  33.877 -1893.814004 -1904.898951 -1915.567231 -1765.732515
86125    gdb_86126              CC1CC(O)C(=O)C1=O       2.49125    1.463870    0.975970   3.0550   68.97 -0.2417 -0.0992  0.1426  1179.3250  0.134407 -458.999361 -458.990545 -458.989601 -459.032992  32.377 -1708.586525 -1718.163568 -1727.646484 -1593.294297
86126    gdb_86127              CC1CN(C)C(=N)C1=O       2.45826    1.530350    0.985510   4.1478   79.58 -0.2243 -0.0557  0.1687  1211.2373  0.159539 -419.249891 -419.240584 -419.239640 -419.284229  33.451 -1841.254478 -1852.300519 -1862.969427 -1712.930770
86127    gdb_86128              CC1CN(C)C(=O)C1=O       2.49012    1.516630    0.983890   5.6748   74.74 -0.2325 -0.0601  0.1725  1197.0818  0.147314 -439.146753 -439.137608 -439.136664 -439.181014  32.557 -1788.805393 -1799.064538 -1809.140450 -1667.170931
86128    gdb_86129              CC1NC(C)C(=O)C1=O       2.38547    1.527840    0.989900   4.4923   73.24 -0.2317 -0.0913  0.1404  1197.6147  0.146032 -439.115524 -439.106365 -439.105421 -439.149568  33.408 -1769.208915 -1779.459274 -1789.535186 -1647.438283
86129    gdb_86130              CC1OC(C)C(=O)C1=O       2.32928    1.599080    1.014810   3.0809   69.75 -0.2317 -0.0992  0.1325  1162.4689  0.133236 -458.995015 -458.985927 -458.984983 -459.029182  32.568 -1705.859371 -1715.265731 -1724.748647 -1590.903487
86130    gdb_86131              CN1CC(O)C(=O)C1=N       2.55494    1.534670    0.992490   2.5507   72.48 -0.2328 -0.0690  0.1637  1156.0960  0.135989 -455.170593 -455.161648 -455.160704 -455.204531  32.096 -1655.161037 -1664.656503 -1674.139419 -1539.701263
86131    gdb_86132              CN1CC(O)C(=O)C1=O       2.59967    1.515960    0.991570   4.1755   67.68 -0.2440 -0.0733  0.1707  1141.7077  0.123884 -475.067819 -475.059109 -475.058165 -475.101445  31.103 -1602.940365 -1611.694743 -1620.584663 -1494.022373
86132    gdb_86133              OC1CC(O)C(=O)C1=O       2.56883    1.477460    0.984730   1.8592   61.94 -0.2535 -0.1126  0.1409  1122.5544  0.110772 -494.919866 -494.911370 -494.910426 -494.953163  31.065 -1522.369464 -1530.369577 -1538.666501 -1419.982586
86133    gdb_86134               CC1C(O)CC(O)C1=O       2.44456    1.437620    1.007690   2.7087   70.99 -0.2520 -0.0306  0.2214  1183.3206  0.158152 -460.189479 -460.180257 -460.179313 -460.223466  34.631 -1827.544661 -1838.644041 -1849.312949 -1699.104864
86134    gdb_86135               CC1C(O)CN(C)C1=O       2.26694    1.603060    1.080110   4.6565   76.62 -0.2350  0.0369  0.2719  1172.4102  0.170741 -440.334810 -440.325254 -440.324310 -440.369013  34.917 -1906.470233 -1918.248577 -1929.510481 -1771.428414
86135    gdb_86136               CC1CC(C)C(=O)C1C       2.30111    1.393370    1.004390   2.6399   85.16 -0.2318 -0.0136  0.2182  1293.5182  0.205212 -388.341636 -388.331829 -388.330885 -388.376015  37.295 -2195.691014 -2209.978766 -2223.019658 -2041.267324
86136    gdb_86137               CC1CC(C)C(=O)C1O       2.40577    1.416060    1.020180   1.9076   78.48 -0.2367 -0.0267  0.2100  1239.3744  0.181566 -424.265769 -424.256121 -424.255176 -424.300522  35.990 -2011.750556 -2024.360349 -2036.214622 -1870.676493
86137    gdb_86138               CC1CC(C)C(=O)N1C       1.98145    1.701470    1.093980   3.5917   83.03 -0.2327  0.0376  0.2703  1212.1216  0.194519 -404.411709 -404.401854 -404.400910 -404.446768  36.136 -2091.058281 -2104.426733 -2116.874629 -1943.438671
86138    gdb_86139               CC1CC(O)C(=O)C1C       2.38094    1.423830    0.996040   2.7770   77.92 -0.2487 -0.0277  0.2210  1240.9965  0.181940 -424.265571 -424.256234 -424.255289 -424.299468  35.704 -2011.626309 -2024.431258 -2036.285530 -1870.015098
86139    gdb_86140               CC1CC(O)C(=O)C1O       2.46532    1.455640    1.009630   1.7014   71.18 -0.2600 -0.0424  0.2176  1186.1221  0.158282 -460.189063 -460.179870 -460.178926 -460.223372  34.435 -1827.283618 -1838.401195 -1849.070103 -1699.045878
86140    gdb_86141               CC1CC(O)C(=O)N1C       2.32534    1.534160    0.993930   3.8420   76.40 -0.2464  0.0260  0.2724  1215.4004  0.171182 -440.338432 -440.329136 -440.328191 -440.372294  34.625 -1908.743071 -1920.684567 -1931.945844 -1773.487271
86141    gdb_86142               CC1CC(O)C(C)C1=O       2.05370    1.640170    1.151800   2.0339   77.75 -0.2398 -0.0242  0.2157  1165.5310  0.181236 -424.266164 -424.256375 -424.255431 -424.300839  36.290 -2011.998422 -2024.519737 -2036.374637 -1870.875413
86142    gdb_86143               CC1CC(O)C(O)C1=O       2.18379    1.693910    1.228250   2.0320   70.58 -0.2558 -0.0307  0.2251  1079.9499  0.159097 -460.197857 -460.189101 -460.188157 -460.231099  33.601 -1832.801932 -1844.193730 -1854.862638 -1703.894640
86143    gdb_86144               CC1CN(C)C(=O)C1C       2.40817    1.431600    1.015440   3.5554   83.16 -0.2317  0.0355  0.2672  1259.3094  0.194664 -404.409278 -404.399533 -404.398589 -404.443566  36.095 -2089.532806 -2102.970284 -2115.418180 -1941.429387
86144    gdb_86145               CC1CN(C)C(=O)C1O       2.24639    1.619270    1.101470   3.6250   75.82 -0.2470  0.0253  0.2723  1158.2160  0.171328 -440.336778 -440.327453 -440.326509 -440.370641  34.482 -1907.705171 -1919.628470 -1930.890374 -1772.449999
86145    gdb_86146               CC1CN(C)C(=O)N1C       2.26290    1.625790    1.061470   3.7167   80.81 -0.2202  0.0662  0.2864  1202.9728  0.182995 -420.466178 -420.456359 -420.455415 -420.500778  35.288 -1976.633897 -1989.135759 -2000.990659 -1835.103635
86146    gdb_86147               CC1CN(C)C(C)C1=O       2.06801    1.540660    1.081080   2.3276   82.09 -0.2084 -0.0183  0.1901  1237.5499  0.192980 -404.372759 -404.362796 -404.361852 -404.408047  36.657 -2066.616805 -2079.917486 -2092.365382 -1919.140895
86147    gdb_86148               CC1N(C)CC(O)C1=O       2.43710    1.473990    1.030990   2.4568   75.33 -0.2192 -0.0315  0.1877  1196.1562  0.169752 -440.298486 -440.289111 -440.288167 -440.332399  35.067 -1883.676596 -1895.568520 -1906.830424 -1748.452800
86148    gdb_86149               CC1NC(C)C(=O)C1O       2.12083    1.656900    1.175880   2.3725   74.34 -0.2306 -0.0322  0.1984  1128.4016  0.170264 -440.306674 -440.297310 -440.296366 -440.340567  35.344 -1888.814640 -1900.713466 -1911.975370 -1753.578293
86149    gdb_86150               CC1OC(C)C(=O)C1C       2.03763    1.690420    1.146680   1.7057   78.07 -0.2416 -0.0230  0.2186  1167.8528  0.180833 -424.264421 -424.254775 -424.253831 -424.298722  35.969 -2010.904674 -2023.515722 -2035.370622 -1869.546976
86150    gdb_86151               CC1OC(C)C(=O)C1O       2.12879    1.702570    1.188630   1.0081   71.05 -0.2591 -0.0386  0.2205  1102.8107  0.157348 -460.188532 -460.179253 -460.178309 -460.222397  34.487 -1826.950410 -1838.014022 -1848.682930 -1698.434057
86151    gdb_86152               CN1CC(O)C(O)C1=O       2.33764    1.653750    1.129840   2.6967   68.93 -0.2520  0.0182  0.2702  1098.1167  0.148375 -476.265228 -476.256496 -476.255552 -476.298521  32.505 -1726.473669 -1736.991348 -1747.067260 -1603.975755
86152    gdb_86153               OC1CC(O)C(=O)C1O       2.31459    1.639100    1.201070   2.1632   63.70 -0.2677 -0.0446  0.2231  1048.5782  0.135056 -496.117978 -496.109314 -496.108369 -496.151432  32.593 -1646.343908 -1656.015704 -1665.497992 -1530.684586
86153    gdb_86154              CC1CC(C)C(=O)C=C1       2.74312    1.288260    0.926890   3.5541   86.14 -0.2351 -0.0464  0.1886  1304.1374  0.182744 -387.142338 -387.133292 -387.132348 -387.175950  34.546 -2070.972345 -2083.960527 -2095.815427 -1929.438318
86154    gdb_86155              CC1CC(O)C(=O)C=C1       2.85566    1.302960    0.948570   3.7830   79.07 -0.2524 -0.0594  0.1929  1240.3152  0.159731 -423.070397 -423.061962 -423.061017 -423.103275  32.677 -1889.495487 -1901.089344 -1911.757624 -1760.615806
86155    gdb_86156                CC1CC(O)C=CC1=O       2.78085    1.298490    0.930380   3.4566   78.62 -0.2401 -0.0520  0.1880  1247.4026  0.159061 -423.063926 -423.055081 -423.054137 -423.097396  33.444 -1885.434877 -1896.771454 -1907.440362 -1756.926681
86156    gdb_86157              CC1CN(C)C(=O)C=C1       2.92189    1.322000    0.944830   4.0990   83.07 -0.2313 -0.0298  0.2015  1263.6069  0.171828 -403.201128 -403.192125 -403.191181 -403.234739  33.555 -1959.259428 -1971.385412 -1982.647316 -1824.102147
86157    gdb_86158                CC1CN(C)C=CC1=O       2.88051    1.320340    0.938580   5.2564   85.80 -0.2085 -0.0251  0.1834  1266.0393  0.171569 -403.191250 -403.182193 -403.181249 -403.224954  33.714 -1953.060894 -1965.152993 -1976.414897 -1817.961971
86158    gdb_86159              CC1NC(C)C(=O)C=C1       2.76432    1.353740    0.959310   3.7827   83.45 -0.2247 -0.0478  0.1769  1254.0751  0.171129 -403.181025 -403.172115 -403.171171 -403.214483  33.982 -1946.644615 -1958.828957 -1970.090861 -1811.391325
86159    gdb_86160              CC1OC(C)C(=O)C=C1       2.76091    1.403720    0.983490   3.2538   79.65 -0.2315 -0.0550  0.1766  1216.6683  0.158200 -423.061916 -423.053054 -423.052110 -423.095466  33.272 -1884.173584 -1895.499494 -1906.168402 -1755.715589
86160    gdb_86161              CN1CC(O)C(=O)C=C1       3.03316    1.332750    0.958390   5.3838   78.79 -0.2172 -0.0373  0.1799  1203.7821  0.148643 -439.120071 -439.111642 -439.110697 -439.153113  31.728 -1772.062198 -1782.770639 -1792.845924 -1649.662803
86161    gdb_86162                CN1CC(O)C=CC1=O       2.57082    1.504660    1.094120   2.4773   75.35 -0.2409 -0.0421  0.1988  1123.9581  0.148623 -439.124846 -439.116154 -439.115210 -439.158279  32.144 -1775.058554 -1785.601960 -1795.677872 -1652.904514
86162    gdb_86163              OC1CC(O)C(=O)C=C1       2.89565    1.313340    0.952600   4.1978   71.73 -0.2569 -0.0645  0.1924  1184.1378  0.135922 -458.991241 -458.982970 -458.982026 -459.024020  31.640 -1703.491152 -1713.410187 -1722.893103 -1587.664286
86163    gdb_86164              CC1CC(C)C(=C1)C#C       2.68692    1.181070    0.881340   0.7221   95.37 -0.2235 -0.0154  0.2081  1376.6058  0.181423 -349.953079 -349.943563 -349.942619 -349.987113  36.400 -2088.886472 -2101.580352 -2113.435252 -1947.873277
86164    gdb_86165              CC1CC(C)C(=C1)C#N       2.66633    1.189970    0.884390   4.5197   88.58 -0.2581 -0.0393  0.2188  1348.5824  0.171331 -366.059432 -366.050297 -366.049353 -366.093312  34.180 -2007.019766 -2019.063546 -2030.325450 -1872.287308
86165    gdb_86166              CC1CC(O)C(=C1)C#C       2.73607    1.188810    0.889300   1.8335   88.21 -0.2315 -0.0228  0.2086  1328.5790  0.157904 -385.876731 -385.867444 -385.866500 -385.910692  35.188 -1904.644182 -1915.704028 -1926.372936 -1776.700117
86166    gdb_86167              CC1CC(O)C(=C1)C#N       2.76675    1.196980    0.898860   3.9557   81.57 -0.2674 -0.0452  0.2222  1294.7956  0.147753 -401.982920 -401.974009 -401.973065 -402.016734  32.942 -1822.674564 -1833.081173 -1843.157085 -1701.015629
86167    gdb_86168                CC1CC(O)C=C1C#C       2.72257    1.182710    0.885000   1.3670   87.48 -0.2338 -0.0268  0.2071  1319.5688  0.158043 -385.877163 -385.867946 -385.867002 -385.911046  35.088 -1904.915266 -1916.019038 -1926.687946 -1776.922255
86168    gdb_86169                CC1CC(O)C=C1C#N       2.72695    1.191840    0.889620   3.9813   80.97 -0.2666 -0.0457  0.2209  1291.0888  0.147683 -401.981139 -401.972201 -401.971257 -402.014949  33.038 -1821.556971 -1831.946637 -1842.022549 -1699.895526
86169    gdb_86170              CC1CN(C)C(=N1)C#N       2.85088    1.275550    0.933130   4.9456   81.27 -0.2321 -0.0449  0.1871  1259.1036  0.148086 -398.155405 -398.146356 -398.145412 -398.189316  32.498 -1770.035344 -1780.354730 -1790.430642 -1648.077087
86170    gdb_86171              CC1OC(C)C(=C1)C#C       2.85699    1.216500    0.944460   1.0068   88.34 -0.2298 -0.0250  0.2048  1285.5452  0.157002 -385.878034 -385.868672 -385.867728 -385.912189  35.019 -1905.461826 -1916.474609 -1927.143517 -1777.639498
86171    gdb_86172              CC1OC(C)C(=C1)C#N       2.82879    1.225590    0.945480   3.3786   81.85 -0.2557 -0.0501  0.2056  1259.4914  0.146824 -401.982590 -401.973601 -401.972657 -402.016601  32.836 -1822.467486 -1832.825150 -1842.901062 -1700.932170
86172    gdb_86173                NC1CC(O)C=C1C#N       2.82610    1.236370    1.031890   3.6753   77.56 -0.2464 -0.0543  0.1921  1174.9997  0.137397 -418.025181 -418.016547 -418.015603 -418.058586  32.220 -1700.589551 -1710.280800 -1719.763716 -1585.051338
86173    gdb_86174              OC1CC(O)C(=C1)C#C       2.77990    1.189350    0.890400   1.2091   80.50 -0.2422 -0.0341  0.2081  1273.4517  0.134492 -421.800335 -421.791357 -421.790412 -421.834025  33.900 -1720.371772 -1729.847785 -1739.330074 -1605.372590
86174    gdb_86175              OC1CC(O)C(=C1)C#N       2.83907    1.197940    0.901120   3.9724   74.11 -0.2762 -0.0512  0.2251  1239.8890  0.124062 -437.904117 -437.895418 -437.894474 -437.937734  31.820 -1636.891739 -1645.653648 -1654.543568 -1528.224123
86175    gdb_86176                CC1(C)CC(O)CC1O       2.22049    1.409370    1.154860   2.5887   80.82 -0.2500  0.0687  0.3187  1205.0644  0.204796 -425.441336 -425.431331 -425.430387 -425.475343  38.943 -2121.577809 -2135.740687 -2148.781579 -1966.664662
86176    gdb_86177                CC1(O)CC(O)CC1O       2.31702    1.374920    1.198090   1.3925   73.89 -0.2490  0.0714  0.3205  1160.8081  0.180540 -461.371250 -461.361236 -461.360292 -461.406121  38.099 -1941.264980 -1953.644477 -1965.499378 -1800.008939
86177    gdb_86178              CC1CC(C)(C)C(C)O1       2.22065    1.376710    1.146650   1.3917   88.33 -0.2370  0.0760  0.3130  1273.4685  0.227670 -389.519202 -389.508941 -389.507997 -389.553748  39.877 -2306.772657 -2322.552626 -2336.779510 -2139.082800
86178    gdb_86179              CC1CC(C)(O)C(C)O1       2.23166    1.487070    1.195210   2.6021   81.59 -0.2357  0.0601  0.2958  1198.2249  0.203782 -425.449636 -425.439505 -425.438561 -425.483968  38.858 -2126.786133 -2140.869945 -2153.910837 -1972.076927
86179    gdb_86180              CC1CC(C)C(C)(C)C1       2.20742    1.265260    1.020640   0.1315   95.28 -0.2907  0.0750  0.3657  1389.2072  0.251669 -353.591062 -353.580557 -353.579613 -353.625995  41.345 -2488.198687 -2505.603276 -2521.016152 -2307.636737
86180    gdb_86181              CC1CC(C)C(C)(C)O1       2.21683    1.370960    1.094140   1.3665   88.68 -0.2354  0.0767  0.3121  1299.6349  0.227473 -389.523816 -389.513505 -389.512561 -389.558412  40.040 -2309.667984 -2325.416577 -2339.643461 -2142.009502
86181    gdb_86182              CC1CC(C)C(C)(O)C1       2.24688    1.391010    1.120680   1.3249   88.09 -0.2574  0.0629  0.3203  1274.0522  0.228056 -389.522782 -389.512459 -389.511515 -389.557301  40.274 -2309.019139 -2324.760203 -2338.987087 -2141.312339
86182    gdb_86183              CC1CC(O)C(C)(C)C1       2.24977    1.349870    1.192460   1.3300   87.81 -0.2590  0.0686  0.3276  1252.7381  0.228352 -389.517168 -389.506925 -389.505981 -389.551766  40.025 -2305.496304 -2321.287568 -2335.514452 -2137.839077
86183    gdb_86184              CC1CC(O)C(C)(C)O1       2.19668    1.464980    1.308310   2.4770   81.30 -0.2359  0.0653  0.3012  1167.6296  0.203967 -425.447486 -425.437431 -425.436487 -425.481851  38.767 -2125.436989 -2139.568492 -2152.609384 -1970.748490
86184    gdb_86185              CC1CC(O)C(C)(O)C1       2.36037    1.289070    1.043220   0.8862   81.09 -0.2496  0.0667  0.3163  1286.1093  0.204943 -425.451192 -425.441220 -425.440276 -425.485888  38.546 -2127.762537 -2141.946123 -2154.987015 -1973.281744
86185    gdb_86186                CC1CC(O)CC1(C)C       2.13880    1.407560    1.140350   1.4149   87.76 -0.2564  0.0738  0.3301  1257.2608  0.228324 -389.516240 -389.506067 -389.505123 -389.550363  40.073 -2304.913976 -2320.749165 -2334.976049 -2136.958682
86186    gdb_86187                CC1CC(O)CC1(C)O       2.18972    1.418570    1.155620   1.1037   80.69 -0.2537  0.0751  0.3288  1206.4466  0.204715 -425.445717 -425.435761 -425.434817 -425.479760  38.936 -2124.326925 -2138.520552 -2151.561444 -1969.436369
86187    gdb_86188              CC1OC(C)C(C)(C)O1       2.19382    1.483800    1.224630   1.0522   81.51 -0.2438  0.0824  0.3261  1199.4133  0.203443 -425.454237 -425.444129 -425.443185 -425.488854  38.502 -2129.673302 -2143.771547 -2156.812439 -1975.142936
86188    gdb_86189               CC1=C(C)C(O)CC1O       2.12823    1.472170    0.946020   1.3673   81.85 -0.2379  0.0161  0.2540  1282.1133  0.180753 -424.248407 -424.238203 -424.237259 -424.283537  37.605 -2000.855745 -2013.116643 -2024.971543 -1860.018252
86189    gdb_86190               CC1CC(C)C(C)=C1C       1.84893    1.615380    1.027610   0.1911   96.08 -0.2160  0.0371  0.2530  1327.7967  0.227876 -352.394814 -352.384126 -352.383182 -352.430174  40.005 -2365.393920 -2380.906570 -2395.133455 -2198.470879
86190    gdb_86191               CC1CC(O)C(C)=C1C       2.09777    1.464520    0.938860   1.6996   89.25 -0.2258  0.0268  0.2526  1334.9560  0.204372 -388.322463 -388.312106 -388.311161 -388.357457  38.753 -2183.659784 -2197.602406 -2210.642671 -2029.622012
86191    gdb_86192               CC1OC(C)C(C)=C1C       1.96945    1.626360    1.002870   1.6508   89.87 -0.2194  0.0293  0.2487  1297.7937  0.203452 -388.323844 -388.313405 -388.312461 -388.358851  38.643 -2184.526374 -2198.417541 -2211.458433 -2030.496760
86192    gdb_86193                CC1C(O)CC(O)C1C       2.30710    1.373030    1.129270   2.6194   80.79 -0.2494  0.0657  0.3150  1216.7542  0.205292 -425.438520 -425.428479 -425.427535 -425.472797  38.560 -2119.810743 -2133.951031 -2146.991923 -1965.067024
86193    gdb_86194                CC1C(O)CC(O)C1O       2.38718    1.389160    1.145730   3.7043   73.36 -0.2499  0.0523  0.3022  1159.8835  0.181978 -461.366987 -461.357237 -461.356293 -461.401085  37.144 -1938.589909 -1951.135069 -1962.989969 -1796.848804
86194    gdb_86195                CC1CC(C)C(C)C1C       2.19661    1.331910    1.052100   0.2186   94.69 -0.2862  0.0697  0.3560  1351.2999  0.252378 -353.585554 -353.575084 -353.574140 -353.620128  40.962 -2484.742367 -2502.168920 -2517.581796 -2303.955142
86195    gdb_86196                CC1CC(C)C(O)C1C       2.26571    1.361370    1.059570   1.3513   87.67 -0.2558  0.0623  0.3180  1295.4196  0.228964 -389.512592 -389.502348 -389.501404 -389.547148  39.684 -2302.624823 -2318.415459 -2332.642343 -2134.941240
86196    gdb_86197                CC1CC(C)C(O)C1O       2.33977    1.393030    1.071080   2.3531   80.51 -0.2491  0.0458  0.2949  1244.1382  0.205753 -425.444282 -425.434459 -425.433514 -425.478877  37.902 -2123.426450 -2137.703535 -2150.743799 -1968.882279
86197    gdb_86198                CC1CC(O)C(C)C1C       2.27118    1.355530    1.119000   1.4137   87.92 -0.2572  0.0682  0.3253  1273.1558  0.228892 -389.513988 -389.503769 -389.502825 -389.548364  39.690 -2303.500825 -2319.307149 -2333.534034 -2135.704291
86198    gdb_86199                CC1CC(O)C(C)C1O       2.37631    1.379450    1.097870   2.3198   81.34 -0.2513  0.0620  0.3133  1237.1220  0.205051 -425.440713 -425.430553 -425.429609 -425.475413  38.588 -2121.186870 -2135.252485 -2148.293377 -1966.708587
86199    gdb_86200                CC1CC(O)C(O)C1C       2.35402    1.362790    1.109660   2.3470   80.02 -0.2498  0.0524  0.3022  1225.2087  0.205904 -425.442789 -425.433071 -425.432127 -425.476806  37.829 -2122.489579 -2136.832552 -2149.873444 -1967.582707
86200    gdb_86201                CC1CC(O)C(O)C1O       2.42767    1.453130    1.214510   1.3963   73.22 -0.2582  0.0590  0.3172  1130.9181  0.183967 -461.378538 -461.369694 -461.368750 -461.411734  34.998 -1945.838266 -1958.951949 -1970.806849 -1803.531147
86201    gdb_86202                CC1OC(C)C(C)C1C       2.22440    1.424850    1.099790   1.3378   88.24 -0.2380  0.0744  0.3124  1278.0029  0.228299 -389.515291 -389.505042 -389.504098 -389.549834  39.443 -2304.318470 -2320.105968 -2334.332852 -2136.626729
86202    gdb_86203                CC1OC(C)C(O)C1C       2.29044    1.468760    1.178440   1.7508   81.54 -0.2367  0.0624  0.2991  1199.9552  0.204748 -425.444404 -425.434415 -425.433471 -425.478635  38.178 -2123.503006 -2137.675924 -2150.716816 -1968.730421
86203    gdb_86204                CC1OC(C)C(O)C1O       2.34121    1.501030    1.179560   2.5855   74.18 -0.2420  0.0486  0.2906  1149.4499  0.181320 -461.371646 -461.361888 -461.360944 -461.405927  36.792 -1941.513474 -1954.053613 -1965.908513 -1799.887202
86204    gdb_86205                OC1CC(O)C(O)C1O       1.97267    1.924250    1.380570   1.6470   65.78 -0.2714  0.0560  0.3274  1007.0849  0.161691 -497.312145 -497.304390 -497.303446 -497.344087  31.922 -1767.842828 -1779.862135 -1790.531043 -1637.863751
86205    gdb_86206                 CC1C=CC(O)CC1O       2.45005    1.291220    0.999530   2.0847   79.86 -0.2485  0.0098  0.2583  1253.7078  0.182879 -424.238125 -424.228913 -424.227969 -424.271604  35.885 -1994.403697 -2007.287084 -2019.141984 -1852.530187
86206    gdb_86207               CC1CC(C)C(C)C=C1       2.35957    1.285620    0.991060   0.2125   94.82 -0.2358  0.0298  0.2656  1359.3747  0.229702 -352.387996 -352.378289 -352.377344 -352.421832  38.291 -2361.115564 -2377.243800 -2391.470057 -2193.236199
86207    gdb_86208               CC1CC(C)C(O)C=C1       2.43489    1.300190    1.001230   1.7477   87.60 -0.2481  0.0123  0.2604  1305.4701  0.206160 -388.315746 -388.306212 -388.305268 -388.349533  37.118 -2179.444806 -2193.903868 -2206.944760 -2024.649631
86208    gdb_86209               CC1CC(O)C(C)C=C1       2.44010    1.292160    1.003950   1.4110   87.66 -0.2393  0.0265  0.2659  1302.2686  0.206242 -388.314275 -388.304777 -388.303833 -388.347971  37.100 -2178.521740 -2193.003393 -2206.044285 -2023.669462
86209    gdb_86210               CC1CC(O)C(O)C=C1       2.54320    1.301090    1.009030   2.7087   80.21 -0.2504  0.0014  0.2518  1251.1489  0.183409 -424.244143 -424.235220 -424.234276 -424.277333  35.216 -1998.180046 -2011.244784 -2023.099684 -1856.125186
86210    gdb_86211                 CC1CC(O)C=CC1C       2.39751    1.286540    0.989540   1.7437   87.17 -0.2421  0.0159  0.2580  1307.0057  0.206321 -388.312327 -388.302895 -388.301951 -388.345941  37.055 -2177.299353 -2191.822421 -2204.863313 -2022.395619
86211    gdb_86212                 CC1CC(O)C=CC1O       2.46400    1.313310    1.006410   2.1134   80.16 -0.2543  0.0053  0.2596  1249.3658  0.182556 -424.238128 -424.228807 -424.227863 -424.271779  35.969 -1994.405580 -2007.220568 -2019.075468 -1852.640001
86212    gdb_86213               CC1OC(C)C(C)C=C1       2.32646    1.423580    1.088480   0.9462   88.16 -0.2403  0.0233  0.2636  1254.9671  0.205291 -388.313680 -388.304152 -388.303207 -388.347421  36.963 -2178.148372 -2192.611200 -2205.651464 -2023.324332
86213    gdb_86214               CC1OC(C)C(O)C=C1       2.41081    1.439030    1.096480   1.8398   80.81 -0.2414  0.0086  0.2500  1204.1940  0.181998 -424.240727 -424.231497 -424.230553 -424.274263  35.558 -1996.036476 -2008.908568 -2020.763468 -1854.198734
86214    gdb_86215               OC1CC(O)C(O)C=C1       2.57000    1.315250    1.017520   3.1320   72.89 -0.2554 -0.0051  0.2504  1193.6930  0.159739 -460.166072 -460.157349 -460.156405 -460.199131  34.102 -1812.856558 -1824.269064 -1834.937972 -1683.834433
86215    gdb_86216               CC1CC(C#C)C(C)O1       2.90667    1.168330    0.942750   0.9766   85.00 -0.2458  0.0507  0.2965  1315.8268  0.180983 -387.076117 -387.066454 -387.065509 -387.111044  36.349 -2029.418072 -2042.019080 -2053.873353 -1888.709219
86216    gdb_86217               CC1CC(C#N)C(C)O1       2.41272    1.320450    1.030780   4.0851   79.51 -0.2684  0.0276  0.2960  1242.7324  0.170999 -403.184933 -403.175703 -403.174759 -403.219778  34.070 -1949.096920 -1961.080459 -1972.342363 -1814.713985
86217    gdb_86218               CC1CC(C#N)N(C)C1       2.42038    1.298830    0.979790   4.2772   83.52 -0.2344  0.0270  0.2615  1282.6831  0.183382 -383.291009 -383.281689 -383.280745 -383.326018  34.522 -2003.389626 -2016.205242 -2028.060142 -1862.372038
86218    gdb_86219               CC1CC(C)C(C1)C#C       2.48926    1.166600    0.848790   0.8127   92.16 -0.2532  0.0571  0.3104  1435.4065  0.205131 -351.150855 -351.140930 -351.139986 -351.185970  37.872 -2212.650072 -2226.864406 -2239.905298 -2058.944253
86219    gdb_86220               CC1CC(C)C(C1)C#N       2.44917    1.180670    0.854660   4.2465   86.73 -0.3042  0.0389  0.3431  1405.5104  0.195052 -367.260234 -367.250702 -367.249758 -367.295129  35.692 -2132.682208 -2146.253972 -2158.701869 -1985.215710
86220    gdb_86221               CC1CC(C)C(N1)C#N       2.49732    1.222970    0.880020   4.8835   83.25 -0.2350  0.0329  0.2679  1357.9643  0.183364 -383.298544 -383.289058 -383.288113 -383.333240  35.334 -2008.117906 -2020.829356 -2032.683629 -1866.903908
86221    gdb_86222               CC1CC(C)C(O1)C#C       2.35143    1.291380    0.902990   1.8122   85.31 -0.2450  0.0389  0.2839  1348.9651  0.180918 -387.073472 -387.063788 -387.062844 -387.108296  36.353 -2027.758310 -2040.346141 -2052.201041 -1886.984824
86222    gdb_86223               CC1CC(C)C(O1)C#N       2.27864    1.322870    0.916250   4.7090   79.88 -0.2722  0.0184  0.2906  1315.7949  0.170746 -403.180708 -403.171395 -403.170451 -403.215427  34.256 -1946.445694 -1958.377150 -1969.639054 -1811.983693
86223    gdb_86224               CC1CC(N)C(N1)C#N       2.47384    1.234740    0.883940   6.1297   79.77 -0.2355  0.0381  0.2737  1333.3129  0.172413 -399.340101 -399.330647 -399.329703 -399.375454  35.031 -1885.591126 -1897.433476 -1908.695380 -1751.166776
86224    gdb_86225               CC1CC(N)C(O1)C#N       2.18451    1.455680    1.085670   4.4725   75.03 -0.2510  0.0189  0.2699  1182.3703  0.160049 -419.222487 -419.213338 -419.212393 -419.257259  33.663 -1824.058221 -1835.203409 -1845.871689 -1696.006852
86225    gdb_86226               CC1CC(O)C(C1)C#C       2.40250    1.204210    0.868230   1.9258   84.88 -0.2506  0.0584  0.3090  1377.8869  0.181493 -387.073250 -387.063533 -387.062588 -387.108338  36.729 -2027.619003 -2040.186126 -2052.040399 -1887.011179
86226    gdb_86227               CC1CC(O)C(C1)C#N       2.54809    1.180950    0.859760   3.3010   79.62 -0.2786  0.0288  0.3074  1354.8978  0.171553 -403.184028 -403.174770 -403.173826 -403.218781  34.441 -1948.529024 -1960.494993 -1971.756897 -1814.088358
86227    gdb_86228               CC1CC(O)C(N1)C#N       2.17331    1.429820    1.070900   3.7991   75.15 -0.2485  0.0251  0.2736  1189.4590  0.160218 -419.221394 -419.212360 -419.211415 -419.255699  33.623 -1823.372354 -1834.589705 -1845.257985 -1695.027938
86228    gdb_86229               CC1CC(O)C(O1)C#C       2.57995    1.335270    1.089350   1.6160   76.99 -0.2525  0.0381  0.2906  1181.4591  0.157690 -422.996208 -422.986960 -422.986015 -423.030346  34.812 -1842.941222 -1854.024914 -1864.693194 -1714.852203
86229    gdb_86230               CC1CC(O)C(O1)C#N       2.04058    1.471610    0.991880   3.0469   72.35 -0.2752  0.0141  0.2893  1222.3039  0.147174 -439.102662 -439.093628 -439.092684 -439.137598  32.937 -1761.137894 -1771.466692 -1781.542604 -1639.927001
86230    gdb_86231                 CC1CC(O)CC1C#C       1.98229    1.540330    1.163870   1.6947   83.35 -0.2466  0.0499  0.2965  1185.1450  0.181765 -387.071911 -387.062400 -387.061456 -387.106211  36.391 -2026.778769 -2039.475159 -2051.330059 -1885.676468
86231    gdb_86232                 CC1CC(O)CC1C#N       1.94187    1.659270    1.224470   4.6715   78.23 -0.2706  0.0337  0.3043  1129.5443  0.171610 -403.181467 -403.172332 -403.171388 -403.215886  34.181 -1946.921974 -1958.965126 -1970.227030 -1812.271720
86232    gdb_86233               CC1OC(C)C(O1)C#C       2.43067    1.342260    0.943880   1.0165   78.16 -0.2573  0.0303  0.2876  1276.5654  0.156950 -423.004073 -422.994655 -422.993710 -423.038662  34.738 -1847.876581 -1858.853595 -1869.521876 -1720.070567
86233    gdb_86234               CC1OC(C)C(O1)C#N       2.39355    1.363540    0.953190   3.3866   73.00 -0.2844  0.0089  0.2933  1245.9765  0.146635 -439.109931 -439.100870 -439.099926 -439.144312  32.712 -1765.699257 -1776.011112 -1786.087024 -1644.140096
86234    gdb_86235               CN1CC(N)C(C1)C#N       2.50452    1.271110    0.997390   5.0999   79.58 -0.2187  0.0368  0.2554  1244.4359  0.172669 -399.328955 -399.319721 -399.318777 -399.363335  34.278 -1878.596911 -1890.577313 -1901.839217 -1743.561994
86235    gdb_86236               CN1CC(O)C(C1)C#N       2.24613    1.332040    0.928520   4.6556   76.94 -0.2302  0.0347  0.2649  1279.8608  0.159747 -419.214762 -419.205598 -419.204654 -419.249433  33.416 -1819.210714 -1830.346489 -1841.015397 -1691.095967
86236    gdb_86237                 CN1CC(O)CC1C#N       2.06146    1.627310    1.213040   4.2728   75.39 -0.2336  0.0341  0.2677  1111.0059  0.159664 -419.214378 -419.205229 -419.204285 -419.248636  33.475 -1818.969751 -1830.114938 -1840.783846 -1690.595842
86237    gdb_86238               OC1CC(O)C(C1)C#C       2.49988    1.195070    0.864350   2.8118   77.47 -0.2530  0.0546  0.3076  1324.2519  0.157893 -422.996026 -422.986512 -422.985567 -423.031173  35.574 -1842.827016 -1853.743790 -1864.412070 -1715.371153
86238    gdb_86239               OC1CC(O)C(C1)C#N       2.48891    1.205910    0.870900   5.2145   72.24 -0.2698  0.0360  0.3058  1293.2358  0.147736 -439.104986 -439.095842 -439.094898 -439.139806  33.437 -1762.596225 -1772.855997 -1782.931909 -1641.312540
86239    gdb_86240               CC1CC(C)C(C1)C=O       2.55732    1.103360    0.826000   2.9400   86.89 -0.2447 -0.0165  0.2282  1455.3278  0.205107 -388.329511 -388.319623 -388.318679 -388.365056  36.610 -2188.082467 -2202.319392 -2215.360284 -2034.390453
86240    gdb_86241               CC1CC(C)C(O1)C=O       2.66060    1.182430    0.878070   3.1904   79.69 -0.2432 -0.0239  0.2193  1360.3509  0.180821 -424.255033 -424.245366 -424.244422 -424.290095  35.247 -2005.013619 -2017.611490 -2029.466390 -1864.133456
86241    gdb_86242               CC1CC(C)N(C1)C=O       2.20157    1.312740    0.879120   4.2333   84.14 -0.2350  0.0307  0.2657  1374.1091  0.194737 -404.401016 -404.391484 -404.390540 -404.435654  35.373 -2084.348327 -2097.919464 -2110.367360 -1936.464536
86242    gdb_86243               CC1CC(C=O)C(C)O1       2.56798    1.206260    0.936890   2.5110   79.73 -0.2450 -0.0221  0.2229  1318.5751  0.181300 -424.254193 -424.244650 -424.243705 -424.289244  34.991 -2004.486512 -2017.162193 -2029.016466 -1863.599446
86243    gdb_86244               CC1CC(O)C(C1)C=O       2.01648    1.346390    0.882010   3.0203   79.25 -0.2468 -0.0157  0.2311  1351.6841  0.181709 -424.254075 -424.244541 -424.243597 -424.289115  35.226 -2004.412466 -2017.093795 -2028.948695 -1863.518497
86244    gdb_86245               CC1CC(O)C(O1)C=O       2.74558    1.254850    1.037470   1.1700   71.53 -0.2423 -0.0337  0.2086  1203.2388  0.157464 -460.176666 -460.167408 -460.166464 -460.211428  33.781 -1819.504389 -1830.581177 -1841.250085 -1691.550911
86245    gdb_86246                 CC1CC(O)CC1C=O       2.03961    1.446320    1.087780   3.4762   78.26 -0.2366 -0.0149  0.2218  1213.6817  0.181901 -424.249871 -424.240376 -424.239432 -424.284834  35.208 -2001.774418 -2014.480220 -2026.335120 -1860.832131
86246    gdb_86247                 CC1CC(O)CN1C=O       2.47210    1.317190    1.054280   3.3120   76.35 -0.2373  0.0279  0.2652  1206.2642  0.171357 -440.324896 -440.315769 -440.314824 -440.359066  33.927 -1900.249109 -1912.296654 -1923.557931 -1765.186582
86247    gdb_86248               CC1OC(C)C(O1)C=O       2.00021    1.591210    1.010240   2.4644   72.65 -0.2487 -0.0290  0.2197  1220.8182  0.156826 -460.181208 -460.171813 -460.170868 -460.216417  33.474 -1822.354534 -1833.345355 -1844.013635 -1694.681553
86248    gdb_86249                 CN1CC(O)CC1C=O       2.05783    1.709160    1.193450   3.9782   76.40 -0.2183 -0.0306  0.1876  1117.4555  0.170477 -440.288802 -440.279693 -440.278749 -440.322614  33.873 -1877.599799 -1889.658640 -1900.920544 -1742.312624
86249    gdb_86250               OC1CC(O)C(C1)C=O       2.05683    1.343660    0.882650   3.8732   71.98 -0.2487 -0.0182  0.2305  1297.2016  0.158128 -460.176607 -460.167303 -460.166359 -460.211462  34.077 -1819.467366 -1830.515289 -1841.184197 -1691.572246
86250    gdb_86251              CC1CC(C)C(C=O)=C1       2.88134    1.136680    0.874030   3.3972   88.29 -0.2460 -0.0532  0.1927  1373.4453  0.181940 -387.131319 -387.121978 -387.121033 -387.165457  34.893 -2064.057824 -2076.860890 -2088.715162 -1922.853866
86251    gdb_86252              CC1CC(O)C(C=O)=C1       3.09285    1.152450    0.899780   3.6803   81.16 -0.2542 -0.0657  0.1886  1305.9024  0.158839 -423.058503 -423.049652 -423.048708 -423.092134  33.174 -1882.031895 -1893.364708 -1904.033616 -1753.624729
86252    gdb_86253                CC1CC(O)C=C1C=O       2.93962    1.139090    0.878400   3.2536   80.53 -0.2498 -0.0595  0.1903  1314.8476  0.158351 -423.052860 -423.043718 -423.042774 -423.086907  33.745 -1878.490862 -1889.641070 -1900.309978 -1750.344739
86253    gdb_86254              CC1CN(C)C(C=O)=N1       3.03396    1.219070    0.917400   2.7939   81.13 -0.2193 -0.0654  0.1539  1287.4046  0.158961 -419.231996 -419.222744 -419.221799 -419.266258  33.167 -1830.025204 -1841.105758 -1851.774039 -1701.653806
86254    gdb_86255                CC1CN(C)C=C1C=O       3.01735    1.153390    0.875500   5.6665   90.22 -0.1988 -0.0251  0.1737  1345.5295  0.170735 -403.180484 -403.171061 -403.170117 -403.214888  34.048 -1946.305132 -1958.167562 -1969.429466 -1811.645466
86255    gdb_86256              CC1OC(C)C(C=O)=C1       3.00047    1.191500    0.944010   3.0524   81.40 -0.2464 -0.0645  0.1819  1274.5446  0.157525 -423.055537 -423.046355 -423.045411 -423.089750  33.530 -1880.170704 -1891.295811 -1901.964719 -1752.128747
86256    gdb_86257              CN1CC(O)C(C=O)=C1       3.30065    1.163480    0.903530   5.7241   83.40 -0.2065 -0.0338  0.1727  1276.8956  0.147626 -439.108378 -439.099352 -439.098408 -439.142678  32.299 -1764.724735 -1775.058554 -1785.134466 -1643.114746
86257    gdb_86258              OC1CC(O)C(C=O)=C1       3.16526    1.153740    0.901390   4.2432   73.52 -0.2568 -0.0713  0.1855  1250.0212  0.135167 -458.979504 -458.970844 -458.969900 -459.012979  32.074 -1696.126079 -1705.801013 -1715.283929 -1580.735959
86258    gdb_86259               CC1(C#C)C(O)CC1O       1.81273    1.627260    1.160230   2.8544   77.87 -0.2498  0.0543  0.3041  1156.6961  0.155717 -422.975166 -422.965002 -422.964058 -423.009640  37.773 -1829.737178 -1840.246071 -1850.914979 -1701.859001
86259    gdb_86260               CC1(C#N)C(O)CC1O       1.80920    1.645270    1.171250   5.0264   72.55 -0.2697  0.0346  0.3043  1129.4462  0.145402 -439.084267 -439.074349 -439.073405 -439.118843  35.690 -1749.594866 -1759.368946 -1769.444858 -1628.158069
86260    gdb_86261               CC1CC(C)C1(C)C#C       1.71875    1.610240    1.118770   0.6837   92.10 -0.2484  0.0533  0.3018  1267.2317  0.203364 -351.126221 -351.115901 -351.114957 -351.160534  39.837 -2197.192016 -2211.158483 -2224.199375 -2042.982934
86261    gdb_86262               CC1CC(C)C1(C)C#N       1.71625    1.625440    1.127880   4.1443   86.51 -0.2923  0.0344  0.3268  1240.4082  0.193300 -367.235662 -367.225728 -367.224784 -367.269779  37.636 -2117.263057 -2130.582563 -2143.030459 -1969.308357
86262    gdb_86263               CC1CC(C)C1(N)C#N       1.76105    1.644290    1.130200   3.1419   83.35 -0.2648  0.0306  0.2954  1214.3779  0.182410 -383.281945 -383.272117 -383.271172 -383.316005  37.162 -1997.701884 -2010.198726 -2022.052999 -1856.088791
86263    gdb_86264               CC1CC(C)C1(O)C#C       1.79954    1.638900    1.130430   1.0726   85.32 -0.2513  0.0347  0.2860  1218.2196  0.179425 -387.054239 -387.044040 -387.043096 -387.088651  38.700 -2015.689430 -2027.954093 -2039.808993 -1874.657410
86264    gdb_86265               CC1CC(C)C1(O)C#N       1.79394    1.654750    1.137810   3.4379   79.87 -0.2850  0.0157  0.3007  1192.7377  0.169236 -403.161344 -403.151543 -403.150599 -403.195539  36.550 -1934.294610 -1945.919842 -1957.181746 -1799.503794
86265    gdb_86266               CC1CC(N)C1(N)C#N       1.76451    1.653510    1.144890   5.7906   79.62 -0.2414  0.0298  0.2713  1185.6964  0.171003 -399.322888 -399.312850 -399.311906 -399.357447  37.130 -1874.789814 -1886.265699 -1897.527603 -1739.867221
86266    gdb_86267               CC1CC(N)C1(O)C#N       1.84338    1.660720    1.154070   5.5538   76.20 -0.2732  0.0310  0.3042  1156.8725  0.159074 -419.210758 -419.201429 -419.200485 -419.244484  35.225 -1816.698168 -1827.730404 -1838.399312 -1687.990425
86267    gdb_86268               CC1CC(O)C1(C)C#C       1.75257    1.613290    1.129930   1.8174   84.76 -0.2420  0.0510  0.2930  1216.2602  0.179949 -387.052171 -387.042148 -387.041204 -387.086228  38.549 -2014.391741 -2026.766846 -2038.621746 -1873.136955
86268    gdb_86269               CC1CC(O)C1(C)C#N       1.74998    1.630040    1.138220   4.9222   79.28 -0.2732  0.0317  0.3049  1189.8033  0.169723 -403.161039 -403.151348 -403.150404 -403.194989  36.415 -1934.103220 -1945.797477 -1957.059381 -1799.158664
86269    gdb_86270               CC1CC(O)C1(N)C#N       1.78119    1.649610    1.146550   5.0192   76.03 -0.2549  0.0176  0.2725  1164.0517  0.158394 -419.202768 -419.193058 -419.192113 -419.236822  36.216 -1811.684371 -1822.477526 -1833.145807 -1683.182451
86270    gdb_86271               CC1CC(O)C1(O)C#C       1.85278    1.640390    1.149310   1.3979   78.17 -0.2460  0.0231  0.2692  1163.0771  0.156192 -422.981831 -422.971961 -422.971017 -423.016139  37.115 -1833.919525 -1844.612906 -1855.281814 -1705.937182
86271    gdb_86272               CC1CC(O)C1(O)C#N       1.84513    1.653540    1.155590   3.5636   72.69 -0.2736  0.0075  0.2811  1139.1158  0.145906 -439.087521 -439.077988 -439.077043 -439.121673  35.052 -1751.636780 -1761.652451 -1771.727736 -1629.933920
86272    gdb_86273               CC1CN(C)C1(C)C#N       2.02954    1.505990    1.258590   3.3899   83.41 -0.2324  0.0283  0.2607  1166.7665  0.180993 -383.271023 -383.261021 -383.260077 -383.305283  36.959 -1990.848231 -2003.235886 -2015.090786 -1849.360639
86273    gdb_86274               CC1NC(C)C1(N)C#N       1.84061    1.594610    1.159890   2.2875   80.29 -0.2370  0.0274  0.2644  1185.5174  0.170580 -399.322908 -399.313071 -399.312126 -399.357147  36.651 -1874.802364 -1886.404378 -1897.665655 -1739.678969
86274    gdb_86275               CC1NC(C)C1(O)C#N       1.87245    1.607790    1.166030   2.7297   76.81 -0.2422  0.0118  0.2539  1164.3124  0.157721 -419.202473 -419.192775 -419.191831 -419.236580  35.902 -1811.499256 -1822.299941 -1832.968849 -1683.030594
86275    gdb_86276               CC1OC(C)C1(C)C#C       1.87069    1.534600    1.156140   1.1031   84.95 -0.2461  0.0451  0.2911  1216.5006  0.179237 -387.053236 -387.043070 -387.042125 -387.087726  38.256 -2015.060038 -2027.345410 -2039.199682 -1874.076964
86276    gdb_86277               CC1OC(C)C1(C)C#N       1.86881    1.547820    1.165600   3.1537   79.62 -0.2636  0.0249  0.2885  1189.4983  0.169025 -403.161071 -403.151254 -403.150310 -403.195424  36.139 -1934.123300 -1945.738492 -1957.000396 -1799.431631
86277    gdb_86278               CC1OC(C)C1(N)C#N       1.93954    1.541810    1.179070   2.4013   76.56 -0.2628  0.0211  0.2840  1161.4429  0.157844 -419.206012 -419.196244 -419.195299 -419.240307  35.796 -1813.720011 -1824.476770 -1835.145050 -1685.369320
86278    gdb_86279               CC1OC(C)C1(O)C#C       1.99097    1.528450    1.184550   2.1540   78.30 -0.2489  0.0241  0.2729  1164.3875  0.155200 -422.980084 -422.970020 -422.969076 -423.014703  37.154 -1832.823267 -1843.394911 -1854.063819 -1705.036079
86279    gdb_86280               CC1OC(C)C1(O)C#N       1.98360    1.544810    1.190680   2.3494   73.06 -0.2673  0.0040  0.2713  1138.8721  0.144953 -439.085225 -439.075588 -439.074644 -439.119511  35.038 -1750.196020 -1760.146430 -1770.222342 -1628.577245
86280    gdb_86281               CN1CC(N)C1(C)C#N       2.03769    1.520820    1.268750   3.9743   80.05 -0.2347  0.0283  0.2631  1138.1068  0.170115 -399.314969 -399.305017 -399.304072 -399.349272  36.580 -1869.820570 -1881.350421 -1892.611697 -1734.737335
86281    gdb_86282               CN1CC(O)C1(C)C#C       2.03489    1.516300    1.267600   1.3420   81.60 -0.2236  0.0405  0.2641  1139.4801  0.167918 -403.087806 -403.077812 -403.076867 -403.122023  37.561 -1888.148853 -1899.652976 -1910.914252 -1753.371843
86282    gdb_86283               CN1CC(O)C1(C)C#N       2.04987    1.524970    1.277180   3.4253   76.36 -0.2428  0.0222  0.2650  1114.0871  0.157594 -419.195668 -419.185989 -419.185045 -419.229748  35.553 -1807.229058 -1818.041665 -1828.710573 -1678.743452
86283    gdb_86284               NC1(C#N)C(O)CC1O       1.86889    1.632160    1.167780   3.9748   68.90 -0.2731  0.0157  0.2888  1107.1461  0.135762 -455.135341 -455.126128 -455.125184 -455.169384  34.060 -1633.040089 -1642.367383 -1651.850299 -1517.646204
86284    gdb_86285               NC1CC(N)C1(N)C#N       1.81577    1.644210    1.149070   3.5355   76.65 -0.2367  0.0294  0.2661  1155.1936  0.161018 -415.375257 -415.365643 -415.364699 -415.409435  36.117 -1759.047662 -1769.900430 -1780.569338 -1630.263362
86285    gdb_86286               NC1CC(N)C1(O)C#N       1.87698    1.656560    1.162160   4.7530   73.07 -0.2397  0.0263  0.2660  1127.3918  0.148651 -435.257819 -435.248774 -435.247830 -435.291220  34.491 -1697.625198 -1707.946466 -1718.022378 -1575.090888
86286    gdb_86287               NC1CC(O)C1(N)C#N       1.84065    1.634360    1.153420   3.5724   72.95 -0.2485  0.0205  0.2690  1132.8822  0.148513 -435.255726 -435.246439 -435.245495 -435.289443  35.049 -1696.311822 -1706.481233 -1716.557145 -1573.975805
86287    gdb_86288               NC1CC(O)C1(O)C#N       1.86929    1.653410    1.158910   3.2152   69.55 -0.2491  0.0056  0.2547  1112.2609  0.135206 -455.133556 -455.124121 -455.123176 -455.167879  34.536 -1631.919986 -1641.107972 -1650.590261 -1516.701803
86288    gdb_86289               OC1CC(O)C1(O)C#C       1.90154    1.653930    1.164390   1.7997   71.06 -0.2462  0.0104  0.2566  1108.9122  0.132891 -458.907916 -458.898485 -458.897541 -458.941720  35.650 -1651.203965 -1660.395089 -1669.878005 -1536.020295
86289    gdb_86290               OC1CC(O)C1(O)C#N       1.91729    1.665380    1.183680   5.7104   65.23 -0.2744  0.0087  0.2831  1079.1340  0.122689 -475.012534 -475.003581 -475.002637 -475.046105  33.255 -1568.248530 -1576.850423 -1585.740343 -1459.296025
86290    gdb_86291               CC1(C=O)C(O)CC1O       1.77481    1.593090    1.218470   2.6428   72.11 -0.2448 -0.0248  0.2200  1137.5713  0.155967 -460.156217 -460.146146 -460.145202 -460.191344  36.340 -1806.672457 -1817.239081 -1827.907989 -1678.948020
86291    gdb_86292               CC1CC(C)C1(C)C=O       1.76896    1.563690    1.082150   2.7531   86.42 -0.2429 -0.0200  0.2229  1270.2026  0.203388 -388.305718 -388.295424 -388.294480 -388.340593  38.498 -2173.152146 -2187.134301 -2200.175193 -2019.039700
86292    gdb_86293               CC1CC(C)C1(O)C=O       1.86326    1.607640    1.106650   2.1727   80.13 -0.2602 -0.0382  0.2219  1213.2363  0.179989 -424.239078 -424.229181 -424.228237 -424.273670  36.871 -1995.001713 -2007.455257 -2019.310157 -1853.826621
86293    gdb_86294               CC1CC(O)C1(C)C=O       1.75475    1.566580    1.189030   3.0850   79.09 -0.2429 -0.0229  0.2199  1193.4969  0.179718 -424.231624 -424.221477 -424.220532 -424.266561  37.392 -1990.324261 -2002.620927 -2014.475200 -1849.365659
86294    gdb_86295               CC1CC(O)C1(O)C=O       1.74849    1.672010    1.229140   3.3221   71.90 -0.2407 -0.0290  0.2117  1135.8632  0.156144 -460.161705 -460.151865 -460.150921 -460.196461  35.851 -1810.116226 -1820.827805 -1831.496713 -1682.158984
86295    gdb_86296               CC1CN(C)C1(C)C=O       1.87026    1.519320    1.339140   1.7634   83.35 -0.2108 -0.0289  0.1819  1172.3848  0.191161 -404.338626 -404.328304 -404.327360 -404.373586  37.820 -2045.198041 -2058.273446 -2070.721342 -1897.516307
86296    gdb_86297               CC1OC(C)C1(C)C=O       1.84992    1.505840    1.223880   2.8045   79.10 -0.2457 -0.0283  0.2174  1192.9784  0.179084 -424.230566 -424.220299 -424.219355 -424.266333  37.049 -1989.660357 -2001.881722 -2013.736622 -1849.222587
86297    gdb_86298               CC1OC(C)C1(O)C=O       2.13191    1.446790    1.178570   0.7188   72.89 -0.2579 -0.0475  0.2104  1154.7812  0.156023 -460.164915 -460.155259 -460.154315 -460.199779  35.159 -1812.130530 -1822.957571 -1833.626479 -1684.241059
86298    gdb_86299               CN1CC(O)C1(C)C=O       2.08812    1.479820    1.327990   1.6132   76.43 -0.2121 -0.0307  0.1814  1116.1585  0.167791 -440.264535 -440.254494 -440.253550 -440.299236  36.486 -1862.372038 -1873.846040 -1885.107945 -1727.642719
86299    gdb_86300               OC1CC(O)C1(O)C=O       1.96345    1.648470    1.141550   0.8038   65.90 -0.2622 -0.0513  0.2109  1099.8348  0.133972 -496.093067 -496.084282 -496.083338 -496.126381  33.353 -1630.712031 -1640.307898 -1649.790814 -1514.964858
86300    gdb_86301                CC1CC(C)C11CCC1       1.90481    1.652350    1.110450   0.1021   92.49 -0.2624  0.0801  0.3425  1262.6975  0.228918 -352.346666 -352.337056 -352.336112 -352.380675  37.629 -2335.180617 -2351.369722 -2365.596606 -2167.409811
86301    gdb_86302                CC1CC(C)C11CCO1       1.85309    1.766490    1.129010   1.4355   85.37 -0.2323  0.0749  0.3072  1217.0220  0.205050 -388.276087 -388.266609 -388.265665 -388.310357  36.050 -2154.558427 -2169.052629 -2182.093522 -2000.066338
86302    gdb_86303                CC1CC(C)C11COC1       1.87573    1.683550    1.102330   1.9912   85.09 -0.2399  0.0683  0.3082  1228.8563  0.205084 -388.265578 -388.256088 -388.255144 -388.300079  35.833 -2147.963935 -2162.450607 -2175.491499 -1993.616801
86303    gdb_86304                CC1CC(O)C11CCC1       1.96985    1.658450    1.127760   1.4578   85.15 -0.2486  0.0669  0.3155  1207.1367  0.205611 -388.273781 -388.264482 -388.263537 -388.307471  36.328 -2153.111391 -2167.717918 -2180.758182 -1998.255347
86304    gdb_86305                CC1CC(O)C11CCO1       1.88277    1.782530    1.140370   2.5296   77.92 -0.2290  0.0614  0.2903  1165.6499  0.181886 -424.201025 -424.191888 -424.190944 -424.234882  34.693 -1971.123113 -1984.053564 -1995.908464 -1829.486802
86305    gdb_86306                CC1CC(O)C11COC1       1.89820    1.708480    1.110960   2.4842   77.80 -0.2439  0.0582  0.3021  1178.0698  0.182002 -424.190904 -424.181799 -424.180855 -424.224801  34.438 -1964.772095 -1977.722625 -1989.577525 -1823.160884
86306    gdb_86307                CC1CN(C)C11COC1       1.96236    1.720170    1.135890   1.9354   82.22 -0.2126  0.0728  0.2854  1185.4981  0.193490 -404.303025 -404.293718 -404.292774 -404.337162  34.887 -2022.858093 -2036.570419 -2049.018315 -1874.659920
86307    gdb_86308                CC1OC(C)C11CCC1       2.09642    1.541170    1.168180   1.6277   85.23 -0.2380  0.0785  0.3165  1208.3299  0.204937 -388.275454 -388.266033 -388.265089 -388.309686  36.019 -2154.161213 -2168.691184 -2181.732076 -1999.645280
86308    gdb_86309                CC1OC(C)C11CCO1       2.07447    1.624070    1.176230   2.2269   78.23 -0.2434  0.0733  0.3167  1165.2440  0.181010 -424.202441 -424.193178 -424.192234 -424.236694  34.482 -1972.011666 -1984.863050 -1996.717950 -1830.623848
86309    gdb_86310                CC1OC(C)C11COC1       2.13803    1.526800    1.160770   0.3326   77.93 -0.2487  0.0632  0.3119  1171.8807  0.181103 -424.193613 -424.184372 -424.183428 -424.228048  34.211 -1966.472016 -1979.337206 -1991.192106 -1825.198405
86310    gdb_86311                CN1CC(O)C11COC1       2.06250    1.696570    1.147820   2.5336   75.07 -0.2229  0.0663  0.2892  1133.9469  0.170088 -440.227348 -440.218354 -440.217410 -440.261149  33.533 -1839.036861 -1851.167865 -1862.429769 -1703.742783
86311    gdb_86312                OC1CC(O)C11CCC1       1.96877    1.687750    1.136320   1.2588   77.75 -0.2492  0.0574  0.3065  1157.2597  0.182119 -424.198716 -424.189630 -424.188685 -424.232308  35.149 -1969.674195 -1982.636648 -1994.490921 -1827.871594
86312    gdb_86313                OC1CC(O)C11CCO1       1.93862    1.801940    1.164170   2.4406   70.94 -0.2316  0.0544  0.2860  1108.0741  0.158209 -460.125303 -460.116358 -460.115414 -460.159021  33.584 -1787.273644 -1798.546843 -1809.215751 -1658.665047
86313    gdb_86314                OC1CC(O)C11COC1       2.49813    1.392040    1.300280   3.5522   70.83 -0.2434  0.0531  0.2965  1081.3962  0.158748 -460.114777 -460.106179 -460.105234 -460.148164  32.685 -1780.668484 -1792.159429 -1802.827709 -1651.852182
86314    gdb_86315               CC(=O)C1C(O)CC1O       1.98240    1.658440    1.158850   1.8938   71.45 -0.2573 -0.0351  0.2222  1134.2243  0.157582 -460.170699 -460.161336 -460.160392 -460.205875  34.697 -1815.760042 -1826.770943 -1837.439851 -1688.066353
86315    gdb_86316               CC1CC(C)C1C(C)=O       1.82251    1.630360    1.096460   2.4048   86.13 -0.2359 -0.0143  0.2216  1261.3331  0.204005 -388.312529 -388.302268 -388.301324 -388.348174  38.027 -2177.426110 -2191.428973 -2204.469865 -2023.796846
86316    gdb_86317               CC1CC(C)C1C(N)=O       1.83271    1.676100    1.118930   3.2777   82.80 -0.2389  0.0283  0.2672  1218.1720  0.193528 -404.385619 -404.375340 -404.374395 -404.421060  37.812 -2074.686571 -2087.788959 -2100.236227 -1927.306670
86317    gdb_86318               CC1CC(C)N1C(C)=O       1.93992    1.585800    0.992680   3.6661   84.16 -0.2318  0.0291  0.2609  1285.6605  0.192392 -404.386040 -404.375719 -404.374775 -404.421603  37.311 -2074.950752 -2088.026785 -2100.474681 -1927.647407
86318    gdb_86319               CC1CC(C)N1C(N)=O       1.94881    1.614080    0.993260   3.5587   80.30 -0.2335  0.0469  0.2805  1258.4430  0.182233 -420.449469 -420.439600 -420.438656 -420.484305  36.654 -1966.148849 -1978.619336 -1990.474236 -1824.766679
86319    gdb_86320       CC1CC([NH3+])C1C([O-])=O       1.95805    1.739600    1.093370   6.1701   74.90 -0.2429  0.0293  0.2722  1159.2695  0.171718 -440.314791 -440.305799 -440.304855 -440.348740  33.998 -1893.908131 -1906.040390 -1917.302294 -1758.706924
86320    gdb_86321               CC1CC(O)C1C(C)=O       1.91303    1.666220    1.106170   3.3080   78.62 -0.2465 -0.0257  0.2207  1196.8114  0.181068 -424.243683 -424.234059 -424.233115 -424.278163  36.091 -1997.891392 -2010.516246 -2022.371146 -1856.646019
86321    gdb_86322               CC1CC(O)C1C(N)=O       1.91955    1.718430    1.135700   4.3020   75.14 -0.2455  0.0151  0.2606  1152.2153  0.170827 -440.317423 -440.307944 -440.306999 -440.351754  35.675 -1895.559734 -1907.386397 -1918.647673 -1760.598236
86322    gdb_86323               CC1CN(C)C1C(C)=O       2.00130    1.521140    1.043720   2.5929   83.07 -0.2173 -0.0112  0.2061  1258.5972  0.191557 -404.349048 -404.338699 -404.337754 -404.384967  37.300 -2051.737939 -2064.796402 -2077.243670 -1904.657987
86323    gdb_86324               CC1CN(C)C1C(N)=O       2.06115    1.538570    1.040330   3.7763   80.03 -0.2109  0.0306  0.2415  1233.6692  0.181131 -420.418999 -420.408738 -420.407794 -420.454606  37.043 -1947.028650 -1959.253153 -1971.108053 -1806.130289
86324    gdb_86325        CC1C[NH+](C)C1C([O-])=O       2.07918    1.548400    1.094860   4.9093   75.45 -0.2421  0.0141  0.2562  1186.3492  0.170543 -440.306259 -440.296966 -440.296021 -440.340479  34.112 -1888.554224 -1900.497603 -1911.758879 -1753.523072
86325    gdb_86326       CC1[NH2+]C(C)C1C([O-])=O       1.83959    1.791770    1.168180   5.4058   75.55 -0.2544  0.0170  0.2715  1145.8711  0.171423 -440.310662 -440.301688 -440.300743 -440.344063  34.063 -1891.317146 -1903.460700 -1914.721977 -1755.772065
86326    gdb_86327               CC1OC(C)C1C(C)=O       2.08195    1.465080    1.130150   3.1238   79.35 -0.2368 -0.0244  0.2124  1216.7413  0.179823 -424.238750 -424.228703 -424.227759 -424.274345  36.464 -1994.795890 -2007.155307 -2019.010207 -1854.250189
86327    gdb_86328               CC1OC(C)C1C(N)=O       2.09378    1.500380    1.150560   4.3508   75.95 -0.2362  0.0173  0.2535  1174.4116  0.169478 -440.311473 -440.301440 -440.300495 -440.346978  36.193 -1891.826056 -1903.305078 -1914.566355 -1757.601253
86328    gdb_86329       CN1CC([NH3+])C1C([O-])=O       2.03821    1.704920    1.015560   5.9706   72.61 -0.2253  0.0214  0.2467  1178.9297  0.159947 -456.348510 -456.339602 -456.338657 -456.382345  33.128 -1766.462935 -1777.758725 -1788.427005 -1637.567567
86329    gdb_86330               CN1CC(O)C1C(C)=O       2.11525    1.520100    1.046410   2.4963   76.55 -0.2229 -0.0130  0.2099  1216.9817  0.168228 -440.274351 -440.264430 -440.263486 -440.309596  35.775 -1868.531667 -1880.080970 -1891.342874 -1734.143712
86330    gdb_86331               CN1CC(O)C1C(N)=O       2.03901    1.694370    1.009030   2.4737   72.94 -0.2216  0.0272  0.2488  1183.2915  0.159160 -456.347159 -456.337950 -456.337006 -456.381249  34.478 -1765.615171 -1776.722080 -1787.390988 -1636.879817
86331    gdb_86332               NC(=O)C1C(O)CC1O       2.35846    1.592260    1.196280   1.8594   67.79 -0.2494  0.0149  0.2642  1068.8018  0.148257 -476.243181 -476.234589 -476.233645 -476.276514  33.190 -1712.638978 -1723.244508 -1733.320420 -1590.166164
86332    gdb_86333       [NH3+]C1CC(O)C1C([O-])=O       2.27329    1.631650    1.184110   4.9230   67.59 -0.2564  0.0167  0.2731  1072.5020  0.148690 -476.243243 -476.234831 -476.233887 -476.276548  32.159 -1712.677884 -1723.396365 -1733.472277 -1590.187500
86333    gdb_86334                CC1CC(C)C1C1CC1       1.90896    1.523310    0.948170   0.0648   92.79 -0.2584  0.0826  0.3409  1361.2207  0.229007 -352.340425 -352.330596 -352.329652 -352.374938  38.022 -2331.264333 -2347.316014 -2361.542898 -2163.809792
86334    gdb_86335                CC1CC(C)C1C1CO1       1.95141    1.536900    0.958700   1.7802   85.65 -0.2584  0.0769  0.3353  1311.9861  0.204933 -388.263141 -388.253467 -388.252523 -388.297711  36.380 -2146.434695 -2160.805906 -2173.846798 -1992.130859
86335    gdb_86336                CC1CC(O)C1C1CC1       1.94258    1.549330    0.961540   1.6387   85.38 -0.2472  0.0762  0.3234  1304.0115  0.205455 -388.267019 -388.257393 -388.256449 -388.301424  36.868 -2148.868175 -2163.269507 -2176.310399 -1994.460800
86336    gdb_86337                CC1CC(O)C1C1CO1       2.23762    1.577130    1.120370   2.1766   77.74 -0.2510  0.0721  0.3232  1164.4728  0.182887 -424.193235 -424.184508 -424.183563 -424.226465  33.983 -1966.234818 -1979.422547 -1991.276820 -1824.205059
86337    gdb_86338                CC1CC(O)C1N1CC1       1.98584    1.692920    1.026090   1.9322   82.34 -0.2357  0.0762  0.3119  1227.2917  0.193987 -404.305829 -404.296584 -404.295640 -404.339804  35.479 -2024.617628 -2038.368860 -2050.816756 -1876.317798
86338    gdb_86339                CC1OC(C)C1C1CC1       2.15633    1.399560    0.971720   1.6579   85.65 -0.2373  0.0862  0.3235  1315.5445  0.204874 -388.269450 -388.259693 -388.258748 -388.304687  36.493 -2150.393649 -2164.712777 -2177.753042 -1996.508362
86339    gdb_86340                CC1OC(C)C1C1CO1       2.19190    1.418630    0.979710   1.6815   78.57 -0.2436  0.0800  0.3237  1267.0234  0.181050 -424.190938 -424.181468 -424.180524 -424.225910  34.714 -1964.793430 -1977.514920 -1989.369820 -1823.856791
86340    gdb_86341                CC1OC(C)C1N1CC1       2.20663    1.512460    1.037670   2.4675   82.85 -0.2372  0.0804  0.3176  1239.2671  0.192928 -404.305366 -404.295815 -404.294871 -404.340166  35.474 -2024.327091 -2037.886306 -2050.334202 -1876.544957
86341    gdb_86342                CN1CC(O)C1C1CN1       2.45215    1.370410    1.018880   2.6741   79.45 -0.2247  0.0756  0.3002  1240.5951  0.183248 -420.342412 -420.333392 -420.332448 -420.376329  34.157 -1898.969618 -1911.972860 -1923.827760 -1757.010767
86342    gdb_86343                CN1CC(O)C1C1CO1       2.15770    1.596360    1.071640   1.0314   75.31 -0.2235  0.0693  0.2928  1170.6347  0.169978 -440.227023 -440.217914 -440.216970 -440.261001  33.812 -1838.832921 -1850.891761 -1862.153665 -1703.649912
86343    gdb_86344                OC1CC(O)C1C1CC1       1.96571    1.572850    0.972050   1.6878   77.95 -0.2473  0.0621  0.3094  1249.5580  0.181775 -424.191856 -424.182340 -424.181396 -424.226727  35.786 -1965.369483 -1978.062108 -1989.917008 -1824.369466
86344    gdb_86345                OC1CC(O)C1C1CN1       2.05126    1.552780    0.984990   0.9437   74.39 -0.2457  0.0580  0.3037  1217.8169  0.171181 -440.231852 -440.222800 -440.221856 -440.265719  34.450 -1841.863162 -1853.957770 -1865.219674 -1706.610499
86345    gdb_86346                OC1CC(O)C1C1CO1       2.69344    1.227890    1.064610   2.2839   71.75 -0.2472  0.0572  0.3044  1199.1331  0.158657 -460.114162 -460.105447 -460.104503 -460.147892  33.082 -1780.282566 -1791.700092 -1802.369000 -1651.681499
86346    gdb_86347                OC1CC(O)C1N1CC1       2.04277    1.716880    1.047640   1.6821   74.82 -0.2453  0.0684  0.3137  1167.1642  0.170986 -440.232078 -440.223275 -440.222331 -440.265716  33.903 -1842.004979 -1854.255837 -1865.517741 -1706.608617
86347    gdb_86348                 CC1CC(C)C1CC#C       2.55232    1.117530    0.931990   0.7336   90.90 -0.2539  0.0591  0.3129  1381.0315  0.204114 -351.118746 -351.108591 -351.107647 -351.153621  38.555 -2192.501386 -2206.571393 -2219.612285 -2038.644964
86348    gdb_86349                 CC1CC(C)C1CC#N       2.55249    1.123760    0.934820   4.0949   85.73 -0.2939  0.0396  0.3335  1351.2100  0.193935 -367.228079 -367.218295 -367.217350 -367.262857  36.415 -2112.504656 -2125.918288 -2138.365557 -1964.964740
86349    gdb_86350                 CC1CC(C)N1CC#N       2.39802    1.193020    0.882020   4.2987   84.30 -0.2371  0.0252  0.2623  1369.9253  0.181341 -383.272485 -383.262665 -383.261721 -383.307542  35.840 -1991.765649 -2004.267511 -2016.122411 -1850.778182
86350    gdb_86351                 CC1CC(O)C1CC#C       2.57617    1.214210    0.913900   1.4183   84.28 -0.2502  0.0517  0.3018  1326.8844  0.180755 -387.048815 -387.039039 -387.038095 -387.083236  37.142 -2012.285821 -2024.815921 -2036.670821 -1871.259448
86351    gdb_86352                 CC1CC(O)C1CC#N       2.76298    1.108070    0.966730   4.6800   79.24 -0.2690  0.0446  0.3135  1295.8226  0.170369 -403.155457 -403.145956 -403.145012 -403.190015  35.161 -1930.600464 -1942.413949 -1953.675853 -1796.037435
86352    gdb_86353                 CC1CN(C)C1CC#N       2.46220    1.221380    0.881600   4.2202   83.94 -0.2246  0.0356  0.2602  1351.0257  0.181975 -383.269158 -383.259428 -383.258484 -383.303970  35.515 -1989.677927 -2002.236264 -2014.091164 -1848.536720
86353    gdb_86354                 CC1OC(C)C1CC#C       2.54513    1.179350    0.905440   1.1736   84.13 -0.2415  0.0520  0.2935  1346.3293  0.179974 -387.048777 -387.038750 -387.037805 -387.084115  37.038 -2012.261976 -2024.634571 -2036.488843 -1871.811029
86354    gdb_86355                 CC1OC(C)C1CC#N       2.54468    1.193370    0.909900   3.0808   79.15 -0.2556  0.0324  0.2880  1314.1163  0.169784 -403.157218 -403.147591 -403.146646 -403.192203  34.907 -1931.705508 -1943.439926 -1954.701203 -1797.410424
86355    gdb_86356                 CN1CC(O)C1CC#C       2.50527    1.220070    0.885860   1.2298   81.76 -0.2221  0.0525  0.2747  1327.7596  0.168789 -403.085358 -403.075612 -403.074668 -403.120114  36.217 -1886.612711 -1898.272456 -1909.534360 -1752.173928
86356    gdb_86357                 CN1CC(O)C1CC#N       2.50380    1.241450    0.898080   3.3761   76.66 -0.2355  0.0332  0.2687  1289.1180  0.158588 -419.194310 -419.184923 -419.183979 -419.228997  34.100 -1806.376900 -1817.372741 -1828.041649 -1678.272193
86357    gdb_86358                 OC1CC(O)C1CC#C       2.91209    1.098990    0.987540   2.5537   77.24 -0.2460  0.0569  0.3029  1267.0546  0.157626 -422.973414 -422.964132 -422.963188 -423.007594  35.384 -1828.637782 -1839.700138 -1850.369046 -1700.575118
86358    gdb_86359                 OC1CC(O)C1CC#N       2.92605    1.112080    0.997620   4.0685   72.22 -0.2672  0.0415  0.3087  1230.3323  0.147440 -439.082989 -439.074081 -439.073137 -439.117098  33.238 -1748.792909 -1759.200774 -1769.276686 -1627.063066
86359    gdb_86360                 CC1CC(C)C1CC=O       2.29698    1.168700    0.867230   2.7828   86.45 -0.2465 -0.0182  0.2283  1414.2430  0.203845 -388.298358 -388.288208 -388.287264 -388.333739  37.409 -2168.533680 -2182.606196 -2195.647088 -2014.738754
86360    gdb_86361                 CC1CC(C)C1NC=O       2.33400    1.128270    0.960120   3.6358   84.09 -0.2450  0.0311  0.2761  1361.2607  0.193827 -404.373417 -404.363464 -404.362520 -404.409107  36.524 -2067.029706 -2080.336662 -2092.784558 -1919.806055
86361    gdb_86362                 CC1CC(C)C1OC=O       2.08423    1.295890    0.894870   3.8742   80.74 -0.2769  0.0101  0.2871  1358.9597  0.180577 -424.248998 -424.239082 -424.238137 -424.284819  35.607 -2001.226602 -2013.668223 -2025.522496 -1860.822719
86362    gdb_86363                 CC1CC(O)C1CC=O       2.18874    1.171410    0.835290   3.5099   79.21 -0.2429 -0.0175  0.2253  1405.5212  0.180525 -424.224026 -424.214111 -424.213167 -424.259304  36.220 -1985.556448 -1997.998696 -2009.853596 -1844.811827
86363    gdb_86364                 CC1CC(O)C1NC=O       2.51124    1.119010    0.986690   2.5831   77.21 -0.2444  0.0270  0.2715  1299.4128  0.170392 -440.301177 -440.291559 -440.290615 -440.336553  35.125 -1885.365223 -1897.104662 -1908.366566 -1751.059472
86364    gdb_86365                 CC1CC(O)C1OC=N       2.24867    1.327220    0.942450   2.6077   77.73 -0.2512  0.0189  0.2701  1293.4828  0.169755 -440.271967 -440.262350 -440.261405 -440.307129  35.034 -1867.035685 -1878.775751 -1890.037028 -1732.595647
86365    gdb_86366                 CC1CC(O)C1OC=O       2.12233    1.319700    0.910090   3.4973   73.30 -0.2684  0.0007  0.2691  1299.9239  0.157469 -460.174816 -460.165376 -460.164432 -460.210219  34.078 -1818.343497 -1829.306079 -1839.974987 -1690.792253
86366    gdb_86367                 CC1OC(C)C1CC=O       2.49233    1.136540    0.892580   2.4380   79.33 -0.2474 -0.0266  0.2208  1358.8099  0.179837 -424.226200 -424.216149 -424.215205 -424.262568  35.802 -1986.920652 -1999.277559 -2011.132460 -1846.860016
86367    gdb_86368                 CC1OC(C)C1NC=O       2.31012    1.193480    0.938360   2.5880   77.15 -0.2525  0.0219  0.2744  1321.0304  0.169648 -440.302162 -440.292325 -440.291381 -440.338452  35.039 -1885.983320 -1897.585333 -1908.847237 -1752.251112
86368    gdb_86369                 CC1OC(C)C1OC=N       2.41769    1.185430    0.916780   3.2421   78.35 -0.2530  0.0194  0.2724  1338.0502  0.168721 -440.271491 -440.261539 -440.260595 -440.309278  34.988 -1866.736991 -1878.266841 -1889.528745 -1733.944164
86369    gdb_86370                 CC1OC(C)C1OC=O       2.41556    1.183840    0.912260   2.9409   73.65 -0.2593 -0.0003  0.2590  1315.4400  0.156646 -460.174756 -460.165101 -460.164157 -460.210427  33.941 -1818.305846 -1829.133514 -1839.802422 -1690.922774
86370    gdb_86371                 CN1CC(O)C1CC=O       2.39487    1.155280    0.850730   2.7491   77.45 -0.2315 -0.0247  0.2069  1366.2499  0.168731 -440.261414 -440.251606 -440.250662 -440.297482  34.976 -1860.413583 -1872.033795 -1883.295699 -1726.542068
86371    gdb_86372                 OC1CC(O)C1CC=O       2.86656    1.040640    0.937680   4.7043   72.50 -0.2406 -0.0144  0.2261  1303.7962  0.157650 -460.151113 -460.141838 -460.140894 -460.185882  34.157 -1803.469651 -1814.535772 -1825.204680 -1675.520566
86372    gdb_86373                 OC1CC(O)C1NC=O       2.78818    1.139350    1.038720   1.6669   69.76 -0.2528  0.0195  0.2723  1212.4865  0.147821 -476.229942 -476.221180 -476.220236 -476.263908  32.781 -1704.331387 -1714.830240 -1724.906152 -1582.255786
86373    gdb_86374                 OC1CC(O)C1OC=N       2.26549    1.362340    0.960410   2.1778   70.09 -0.2580  0.0100  0.2680  1229.9397  0.146487 -476.196816 -476.187620 -476.186676 -476.231547  33.595 -1683.544524 -1693.771038 -1703.846950 -1561.948967
86374    gdb_86375                 OC1CC(O)C1OC=O       2.16809    1.339110    0.925240   2.3105   65.86 -0.2660 -0.0089  0.2570  1241.2638  0.134101 -496.098933 -496.089845 -496.088901 -496.134586  32.687 -1634.392999 -1643.798731 -1653.281647 -1520.113570
86375    gdb_86376                CC12CC1C(O)CC2O       2.49265    1.434150    1.091070   2.4882   78.17 -0.2475  0.0709  0.3184  1178.5013  0.182206 -424.224519 -424.215308 -424.214364 -424.257857  35.839 -1985.865810 -1998.749824 -2010.604724 -1843.903821
86376    gdb_86377                CC12NC1C(O)CC2O       2.55068    1.457960    1.114230   2.3051   73.66 -0.2422  0.0659  0.3081  1144.4509  0.171679 -440.274019 -440.265217 -440.264272 -440.307178  34.418 -1868.323334 -1880.574820 -1891.836096 -1732.626395
86377    gdb_86378                CC12OC1C(O)CC2O       2.61025    1.463080    1.109960   1.0755   69.99 -0.2551  0.0708  0.3260  1129.7584  0.158474 -460.157619 -460.148759 -460.147815 -460.190933  34.001 -1807.552225 -1818.878762 -1829.547670 -1678.690114
86378    gdb_86379              CC1CC(C)C2(C)CC12       2.38831    1.411200    1.070290   0.2629   92.26 -0.2523  0.0833  0.3355  1286.1060  0.229268 -352.377488 -352.367842 -352.366897 -352.411057  38.224 -2354.521700 -2370.688214 -2384.914470 -2186.474789
86379    gdb_86380              CC1CC(C)C2(C)OC12       2.51000    1.445790    1.087380   1.7716   85.07 -0.2494  0.0853  0.3347  1237.1134  0.205116 -388.309198 -388.299702 -388.298758 -388.342833  36.747 -2175.335877 -2189.818785 -2202.859677 -2020.445321
86380    gdb_86381              CC1CC(C)C2(O)CC12       2.42945    1.425740    1.079120   1.1290   84.90 -0.2499  0.0743  0.3242  1235.8974  0.205705 -388.301024 -388.291691 -388.290746 -388.334260  37.075 -2170.206619 -2184.791810 -2197.832075 -2015.065686
86381    gdb_86382              CC1CC(O)C2(C)CC12       2.46091    1.418670    1.082890   1.4091   85.30 -0.2519  0.0747  0.3266  1234.1636  0.205694 -388.301534 -388.292082 -388.291138 -388.335026  37.059 -2170.526648 -2185.037166 -2198.078058 -2015.546358
86382    gdb_86383              CC1CC(O)C2(C)CN12       2.47209    1.480620    1.121310   2.0159   81.74 -0.2259  0.0682  0.2941  1189.7062  0.193966 -404.340336 -404.331050 -404.330106 -404.373668  36.226 -2046.271081 -2059.996585 -2072.444481 -1897.567763
86383    gdb_86384              CC1CC(O)C2(C)NC12       2.52405    1.439600    1.103130   2.2168   81.41 -0.2331  0.0724  0.3055  1202.3974  0.194926 -404.349059 -404.339924 -404.338980 -404.382362  35.839 -2051.744842 -2065.565100 -2078.012996 -1903.023326
86384    gdb_86385              CC1CC(O)C2(C)OC12       2.57873    1.451960    1.103260   1.7748   77.62 -0.2484  0.0811  0.3295  1184.3530  0.181838 -424.234183 -424.225008 -424.224064 -424.267657  35.343 -1991.930057 -2004.836662 -2016.691562 -1850.053409
86385    gdb_86386              CC1CC(O)C2(O)CC12       2.50527    1.434390    1.093440   1.6278   77.85 -0.2468  0.0704  0.3172  1182.9033  0.182282 -424.225434 -424.216374 -424.215429 -424.258498  35.782 -1986.439980 -1999.418749 -2011.273022 -1844.306054
86386    gdb_86387                CC1CC(O)C2CC12C       2.41552    1.428470    1.079380   1.4798   85.02 -0.2511  0.0773  0.3285  1229.5881  0.205771 -388.300805 -388.291390 -388.290446 -388.334254  37.010 -2170.069194 -2184.602930 -2197.643822 -2015.061921
86387    gdb_86388                CC1CC(O)C2CC12O       2.45787    1.443910    1.088880   1.7699   77.75 -0.2505  0.0719  0.3224  1179.3815  0.182159 -424.224395 -424.215271 -424.214327 -424.257543  35.883 -1985.787999 -1998.726607 -2010.581507 -1843.706783
86388    gdb_86389                CC1CC(O)C2NC12C       2.48007    1.454230    1.096030   2.4429   81.07 -0.2321  0.0698  0.3019  1197.6624  0.194883 -404.348099 -404.338956 -404.338012 -404.381422  35.880 -2051.142433 -2064.957671 -2077.405568 -1902.433468
86389    gdb_86390                CC1CC(O)C2OC12C       2.53565    1.460240    1.097130   2.0619   77.29 -0.2475  0.0797  0.3271  1180.5694  0.181827 -424.233041 -424.223881 -424.222937 -424.266497  35.353 -1991.213441 -2004.129459 -2015.984359 -1849.325499
86390    gdb_86391              CC1OC(C)C2(C)CC12       2.41951    1.507640    1.128790   1.3580   85.72 -0.2459  0.0882  0.3341  1211.5017  0.205136 -388.305995 -388.296583 -388.295639 -388.339388  36.718 -2173.325966 -2187.861584 -2200.902476 -2018.283552
86391    gdb_86392              CC1OC(C)C2(C)NC12       2.46002    1.539240    1.151810   2.7069   82.55 -0.2330  0.0731  0.3061  1180.0247  0.193736 -404.347324 -404.338058 -404.337114 -404.380674  35.880 -2050.656114 -2064.394168 -2076.842064 -1901.964091
86392    gdb_86393              CC1OC(C)C2(C)OC12       2.51173    1.554610    1.159770   2.0948   78.66 -0.2490  0.0877  0.3368  1158.2940  0.180816 -424.232959 -424.223703 -424.222758 -424.266440  35.252 -1991.161986 -2004.017762 -2015.872035 -1849.289731
86393    gdb_86394              CC1OC(C)C2(O)CC12       2.44536    1.527180    1.138390   1.1714   78.39 -0.2493  0.0711  0.3204  1161.7851  0.181460 -424.227777 -424.218640 -424.217696 -424.260905  35.629 -1987.910234 -2000.840684 -2012.695584 -1845.816468
86394    gdb_86395              OC1CC(O)C2(O)CC12       2.53598    1.451420    1.102560   2.6954   70.81 -0.2495  0.0672  0.3167  1127.2541  0.158698 -460.148445 -460.139592 -460.138648 -460.181407  34.610 -1801.795457 -1813.126387 -1823.795295 -1672.712463
86395    gdb_86396              CC1CC(C)C2(CC2)C1       2.47034    1.292730    0.963380   0.2575   92.61 -0.2572  0.0840  0.3412  1360.1478  0.229703 -352.370010 -352.360547 -352.359603 -352.404403  37.518 -2349.829187 -2366.110536 -2380.337420 -2182.299344
86396    gdb_86397              CC1CC(C)C2(CC2)O1       2.44477    1.419760    1.036230   1.4862   86.04 -0.2185  0.0869  0.3054  1267.1112  0.205354 -388.296346 -388.287046 -388.286102 -388.330781  36.262 -2167.271131 -2181.877031 -2194.917923 -2012.882582
86397    gdb_86398              CC1CC(C)C2(CO2)C1       2.61048    1.301170    0.978090   1.8167   85.29 -0.2547  0.0745  0.3293  1307.7633  0.205551 -388.298262 -388.288971 -388.288027 -388.332339  36.023 -2168.473439 -2183.084986 -2196.125878 -2013.860241
86398    gdb_86399              CC1CC(O)C2(CC2)C1       2.59504    1.296240    0.978720   1.5153   85.73 -0.2483  0.0711  0.3193  1303.3720  0.206156 -388.295207 -388.285903 -388.284958 -388.329528  36.382 -2166.556399 -2181.159788 -2194.200053 -2012.096313
86399    gdb_86400              CC1CC(O)C2(CC2)O1       2.55000    1.456730    1.232560   2.5105   78.94 -0.2222  0.0677  0.2900  1135.9309  0.181888 -424.219633 -424.210660 -424.209716 -424.253269  34.932 -1982.799801 -1995.833163 -2007.688063 -1841.024810
86400    gdb_86401              CC1CC(O)C2(CN2)C1       2.63208    1.300400    0.981310   1.6250   81.80 -0.2374  0.0674  0.3048  1279.8490  0.195288 -404.340180 -404.331188 -404.330244 -404.373999  35.206 -2046.173190 -2060.083182 -2072.531078 -1897.775469
86401    gdb_86402              CC1CC(O)C2(CO2)C1       2.74485    1.321110    1.014380   2.1889   78.01 -0.2549  0.0697  0.3246  1236.5837  0.182701 -424.225942 -424.217206 -424.216262 -424.259299  34.263 -1986.758755 -1999.940836 -2011.795737 -1844.808689
86402    gdb_86403                CC1CC(O)CC11CC1       2.49909    1.302850    0.968690   1.4767   85.16 -0.2568  0.0741  0.3309  1301.0093  0.206325 -388.293322 -388.284146 -388.283202 -388.327331  36.278 -2165.373544 -2180.057255 -2193.098147 -2010.717676
86403    gdb_86404                CC1CC(O)CC11CO1       2.54456    1.396080    1.179150   1.6619   77.53 -0.2544  0.0693  0.3236  1148.7191  0.182327 -424.221005 -424.212104 -424.211160 -424.254917  34.553 -1983.660743 -1996.739286 -2008.594186 -1842.058945
86404    gdb_86405              CC1CC2(CC2)C(C)O1       2.50249    1.372670    1.044640   1.2838   86.03 -0.2402  0.0893  0.3295  1266.9938  0.205444 -388.297505 -388.288158 -388.287214 -388.332089  36.130 -2167.998414 -2182.574821 -2195.615713 -2013.703364
86405    gdb_86406              CC1CC2(CN2)C(C)O1       2.61558    1.360890    1.019010   2.2492   82.41 -0.2384  0.0778  0.3162  1257.3803  0.194203 -404.339894 -404.330690 -404.329746 -404.374182  35.243 -2045.993722 -2059.770682 -2072.218578 -1897.890303
86406    gdb_86407              CC1CC2(CO2)C(C)O1       2.32540    1.586690    1.217940   1.9969   78.17 -0.2411  0.0799  0.3210  1131.6540  0.181527 -424.222199 -424.213123 -424.212178 -424.256392  34.463 -1984.409989 -1997.378717 -2009.232990 -1842.984520
86407    gdb_86408              CC1OC(C)C2(CC2)O1       2.47293    1.495850    1.118040   0.9091   79.07 -0.2448  0.0883  0.3331  1185.4702  0.181291 -424.227020 -424.217952 -424.217008 -424.260942  34.690 -1987.435210 -2000.408958 -2012.263858 -1845.839686
86408    gdb_86409              OC1CC(O)C2(CC2)C1       2.62284    1.309310    0.987660   2.5357   78.38 -0.2456  0.0661  0.3117  1242.3112  0.182554 -424.218162 -424.209044 -424.208100 -424.253170  35.226 -1981.876735 -1994.819108 -2006.674008 -1840.962686
86409    gdb_86410              OC1CC(O)C2(CN2)C1       2.53091    1.502190    1.292140   2.9610   74.43 -0.2380  0.0580  0.2960  1074.8420  0.172605 -440.268180 -440.259954 -440.259010 -440.300773  33.068 -1864.659309 -1877.272240 -1888.534144 -1728.607200
86410    gdb_86411              OC1CC(O)C2(CO2)C1       2.76993    1.336060    1.023100   1.9662   70.74 -0.2527  0.0606  0.3133  1177.3397  0.159109 -460.148573 -460.140079 -460.139135 -460.181780  33.080 -1801.875778 -1813.431984 -1824.100892 -1672.946524
86411    gdb_86412                CC1CC(C)C2CC1C2       2.31404    1.536770    1.151580   0.0831   91.76 -0.2742  0.0823  0.3565  1222.3984  0.231785 -352.368776 -352.360185 -352.359241 -352.401266  35.467 -2349.054841 -2365.883378 -2380.110262 -2180.330849
86412    gdb_86413                CC1CC(C)C2CC1O2       2.10360    1.820910    1.372550   1.6494   83.85 -0.2350  0.0766  0.3116  1093.8565  0.207646 -388.293749 -388.285272 -388.284328 -388.326295  34.131 -2165.641491 -2180.763830 -2193.804722 -2010.067577
86413    gdb_86414                CC1CC(O)C2CC1C2       2.34009    1.545870    1.160290   1.5917   84.19 -0.2540  0.0723  0.3263  1170.4055  0.208230 -388.294077 -388.285701 -388.284757 -388.326460  34.334 -2165.847314 -2181.033031 -2194.073923 -2010.171116
86414    gdb_86415                CC1CC(O)C2CC1O2       2.12805    1.889790    1.428150   2.4839   76.49 -0.2410  0.0711  0.3121  1029.6185  0.184673 -424.222140 -424.214176 -424.213232 -424.254216  32.404 -1984.372966 -1998.039484 -2009.894384 -1841.619061
86415    gdb_86416                CC1OC(C)C2CC1C2       2.28498    1.709120    1.228750   1.1070   85.43 -0.2434  0.0852  0.3286  1141.2913  0.207179 -388.295810 -388.287375 -388.286430 -388.328282  34.189 -2166.934787 -2182.083481 -2195.123746 -2011.314437
86416    gdb_86417                CC1OC(C)C2CC1O2       2.12720    1.968890    1.420680   1.2470   77.62 -0.2360  0.0813  0.3173  1034.4142  0.183153 -424.218097 -424.209830 -424.208886 -424.250525  32.843 -1981.835947 -1995.312330 -2007.167230 -1839.302925
86417    gdb_86418                OC1CC(O)C2CC1C2       2.36956    1.552650    1.168290   1.6771   76.70 -0.2557  0.0608  0.3165  1119.2590  0.184716 -424.218569 -424.210414 -424.209470 -424.250825  33.171 -1982.132131 -1995.678795 -2007.533695 -1839.491178
86418    gdb_86419                OC1CC(O)C2CC1O2       2.17031    1.917530    1.453430   2.7007   69.30 -0.2496  0.0551  0.3048   978.0899  0.161408 -460.148364 -460.140779 -460.139835 -460.180072  30.994 -1801.744629 -1813.871240 -1824.540148 -1671.874739
86419    gdb_86420                CC1CC(C)C2CCC12       2.28434    1.529170    1.089450   0.2271   91.52 -0.2746  0.0764  0.3510  1252.8610  0.231031 -352.372025 -352.363011 -352.362066 -352.405350  36.084 -2351.093618 -2367.656718 -2381.882974 -2182.893595
86420    gdb_86421                CC1CC(C)C2OCC12       2.41379    1.555440    1.128270   1.7602   84.61 -0.2411  0.0774  0.3185  1191.6568  0.207238 -388.299238 -388.290508 -388.289564 -388.332203  34.335 -2169.085887 -2184.049467 -2197.090359 -2013.774900
86421    gdb_86422                CC1CC(O)C2CCC12       2.35073    1.547640    1.111280   1.4156   84.25 -0.2541  0.0719  0.3260  1191.2973  0.207416 -388.296687 -388.287896 -388.286952 -388.329793  34.918 -2167.485112 -2182.410414 -2195.451306 -2012.262603
86422    gdb_86423                CC1CC(O)C2COC12       2.44706    1.572820    1.142370   0.5177   77.11 -0.2486  0.0638  0.3124  1135.8628  0.183635 -424.223158 -424.214642 -424.213698 -424.256015  33.177 -1985.011770 -1998.331903 -2010.186803 -1842.747949
86423    gdb_86424                CC1CC(O)C2OCC12       2.49227    1.570470    1.151700   2.7720   76.85 -0.2446  0.0654  0.3100  1130.1192  0.184204 -424.224914 -424.216657 -424.215713 -424.257490  32.674 -1986.113676 -1999.596334 -2011.451234 -1843.673525
86424    gdb_86425                CC1OC(C)C2CCC12       2.23549    1.684250    1.158580   1.2190   85.06 -0.2454  0.0781  0.3235  1176.0374  0.206739 -388.300775 -388.291861 -388.290917 -388.334719  34.626 -2170.050369 -2184.898487 -2197.939379 -2015.353713
86425    gdb_86426                CC1OC(C)C2OCC12       2.35679    1.710740    1.198600   2.0183   78.11 -0.2440  0.0780  0.3219  1116.8415  0.183098 -424.225682 -424.217182 -424.216238 -424.258544  32.795 -1986.595603 -1999.925776 -2011.780676 -1844.334920
86426    gdb_86427                CN1CC(O)C2OCC12       2.27386    1.760730    1.175270   3.0086   74.07 -0.2105  0.0576  0.2681  1095.0655  0.171761 -440.248065 -440.239578 -440.238634 -440.281027  32.393 -1852.036965 -1864.486116 -1875.748020 -1716.216407
86427    gdb_86428                OC1CC(O)C2CCC12       2.38650    1.562330    1.122920   0.7258   76.72 -0.2502  0.0670  0.3172  1135.6385  0.184003 -424.221162 -424.212658 -424.211714 -424.253994  33.679 -1983.759262 -1997.086926 -2008.941826 -1841.479754
86428    gdb_86429                OC1CC(O)C2OCC12       2.54987    1.598120    1.175680   2.3031   69.68 -0.2461  0.0630  0.3091  1069.0218  0.160861 -460.148721 -460.140747 -460.139803 -460.181072  31.380 -1801.968650 -1813.851160 -1824.520068 -1672.502248
86429    gdb_86430               CC1=CC(O)CC(O)C1       1.69398    1.610480    0.872950   2.6676   81.49 -0.2388  0.0152  0.2540  1348.2905  0.182299 -424.245380 -424.235992 -424.235048 -424.279106  36.163 -1998.956275 -2011.729221 -2023.584121 -1857.237760
86430    gdb_86431               CC1CC(C)=CC(C)O1       1.81845    1.606170    0.910960   1.1472   89.76 -0.2323  0.0278  0.2601  1374.7093  0.204771 -388.321134 -388.311385 -388.310441 -388.355221  37.304 -2182.825825 -2197.149972 -2210.190864 -2028.218902
86431    gdb_86432               CC1CC(C)C=C(C)C1       1.67085    1.581580    0.864740   0.2414   96.39 -0.2257  0.0331  0.2588  1458.7964  0.229115 -352.396742 -352.386797 -352.385853 -352.430922  38.636 -2366.603758 -2382.582647 -2396.809531 -2198.940256
86432    gdb_86433               CC1CC(C)N=C(C)O1       1.87341    1.643120    0.931600   1.8130   85.01 -0.2375  0.0326  0.2701  1333.6288  0.193614 -404.392875 -404.383224 -404.382280 -404.427062  36.327 -2079.239776 -2092.736240 -2105.184136 -1931.072979
86433    gdb_86434               CC1CC(O)C=C(C)C1       1.68065    1.591590    0.867320   1.9332   88.71 -0.2333  0.0197  0.2530  1405.4673  0.205780 -388.321442 -388.311788 -388.310844 -388.355373  37.387 -2183.019097 -2197.402859 -2210.443751 -2028.314283
86434    gdb_86435               CC1CC(O)CC(C)=C1       1.68453    1.600320    0.870400   1.4202   89.08 -0.2307  0.0286  0.2593  1401.1066  0.205675 -388.321183 -388.311504 -388.310560 -388.355166  37.415 -2182.856572 -2197.224646 -2210.265538 -2028.184389
86435    gdb_86436                CC1CC(C)C=CC=C1       2.16260    1.452140    0.917070   0.5737   95.70 -0.2103 -0.0219  0.1884  1350.6634  0.206972 -351.178274 -351.169058 -351.168113 -351.213015  35.836 -2229.855742 -2244.514979 -2257.555244 -2075.915234
86436    gdb_86437                CC1CC(O)C=CC=C1       2.18855    1.470920    0.939280   1.0552   87.88 -0.2160 -0.0249  0.1911  1284.0524  0.183389 -387.101881 -387.092955 -387.092011 -387.135493  34.696 -2045.585214 -2058.648696 -2070.503596 -1904.051186
86437    gdb_86438                CC1OC(C)C=CC=C1       2.15913    1.632780    1.005030   0.8805   88.74 -0.2157 -0.0269  0.1888  1241.8621  0.182385 -387.101670 -387.092729 -387.091785 -387.135245  34.589 -2045.452809 -2058.506879 -2070.361779 -1903.895564
86438    gdb_86439                OC1CC(O)C=CC=C1       2.20690    1.490960    0.934640   2.5516   80.38 -0.2226 -0.0341  0.1885  1235.7730  0.159555 -423.023430 -423.014608 -423.013663 -423.057574  33.656 -1860.023272 -1871.374283 -1882.042563 -1731.938018
86439    gdb_86440               CC1CC(=N)OC(C)O1       1.92594    1.722290    0.957090   2.3528   77.79 -0.2596  0.0194  0.2790  1255.3928  0.170684 -440.318552 -440.309551 -440.308607 -440.352185  33.997 -1896.268192 -1908.394804 -1919.656708 -1760.868693
86440    gdb_86441               CC1CC(=O)CC(C)O1       1.77782    1.709350    0.929590   2.0484   80.09 -0.2389 -0.0138  0.2251  1297.6210  0.181733 -424.270500 -424.261309 -424.260364 -424.304276  34.955 -2014.719301 -2027.615866 -2039.470138 -1873.032161
86441    gdb_86442               CC1CC(=O)OC(C)O1       1.93060    1.713010    0.955120   3.7665   72.75 -0.2626  0.0099  0.2725  1238.8784  0.158299 -460.219605 -460.210679 -460.209735 -460.253361  33.178 -1846.448998 -1857.734119 -1868.403027 -1717.864246
86442    gdb_86443               CC1CC(C)CC(=O)C1       1.74966    1.573850    0.887120   3.0013   86.42 -0.2326 -0.0078  0.2248  1378.8632  0.206086 -388.345515 -388.336118 -388.335174 -388.379414  36.271 -2198.125121 -2212.670153 -2225.711045 -2043.400227
86443    gdb_86444               CC1CC(C)NC(=O)C1       1.80488    1.597700    0.894980   3.9353   83.57 -0.2331  0.0345  0.2676  1349.5065  0.195451 -404.415617 -404.406348 -404.405403 -404.449504  35.568 -2093.510586 -2107.246758 -2119.694027 -1945.155536
86444    gdb_86445               CC1CC(C)NC(=O)N1       1.86485    1.646190    0.919390   4.2695   80.34 -0.2334  0.0583  0.2918  1305.7514  0.184254 -420.477489 -420.468235 -420.467290 -420.511399  35.269 -1983.731652 -1996.588056 -2008.442328 -1841.768408
86445    gdb_86446               CC1CC(C)OC(=N)C1       1.88987    1.588460    0.911450   3.2656   84.71 -0.2520  0.0264  0.2784  1335.9277  0.194709 -404.388252 -404.378969 -404.378025 -404.422125  35.514 -2076.338802 -2090.066189 -2102.514085 -1927.974967
86446    gdb_86447               CC1CC(C)OC(=N)O1       1.98866    1.661900    0.951530   4.8694   78.23 -0.2399  0.0483  0.2882  1264.0892  0.170650 -440.318524 -440.309428 -440.308484 -440.352643  34.004 -1896.250622 -1908.317620 -1919.579524 -1761.156092
86447    gdb_86448               CC1CC(C)OC(=O)C1       1.88513    1.586660    0.908320   4.4791   79.58 -0.2547  0.0169  0.2716  1320.2346  0.182420 -424.289462 -424.280273 -424.279328 -424.323437  34.673 -2026.618127 -2039.515947 -2051.370219 -1885.055861
86448    gdb_86449               CC1CC(C)OC(=O)N1       1.94292    1.649290    0.945460   5.2686   76.62 -0.2479  0.0554  0.3033  1268.3601  0.171594 -440.353798 -440.344740 -440.343796 -440.387703  34.048 -1918.385374 -1930.476218 -1941.738122 -1783.156557
86449    gdb_86450               CC1CC(C)OC(=O)O1       2.00168    1.659620    0.959130   5.7884   73.04 -0.2739  0.0440  0.3179  1240.7253  0.158677 -460.227421 -460.218503 -460.217559 -460.261437  32.913 -1851.353608 -1862.643750 -1873.312658 -1722.932009
86450    gdb_86451               CC1CC(O)CC(=N)O1       1.90349    1.610920    0.917690   2.1211   77.44 -0.2568  0.0206  0.2774  1278.2016  0.171330 -440.312152 -440.303181 -440.302237 -440.345737  34.229 -1892.252134 -1904.397571 -1915.659475 -1756.822515
86451    gdb_86452               CC1CC(O)CC(=O)C1       1.75908    1.598350    0.893100   1.6643   79.24 -0.2377 -0.0142  0.2235  1321.5294  0.182567 -424.269798 -424.260661 -424.259717 -424.303515  35.055 -2014.278790 -2027.209240 -2039.064140 -1872.554627
86452    gdb_86453               CC1CC(O)CC(=O)N1       1.81615    1.620450    0.900740   2.8498   76.34 -0.2372  0.0294  0.2666  1292.2131  0.171909 -440.339570 -440.330553 -440.329608 -440.373248  34.382 -1909.457176 -1921.573748 -1932.835024 -1774.085915
86453    gdb_86454               CC1CC(O)CC(=O)O1       1.89779    1.608180    0.913790   3.4064   72.44 -0.2578  0.0112  0.2690  1263.2073  0.158903 -460.213097 -460.204175 -460.203231 -460.246842  33.455 -1842.365169 -1853.652801 -1864.321709 -1713.773515
86454    gdb_86455               CC1CN(C)CC(=N)O1       1.92621    1.676910    0.941000   3.2973   81.98 -0.2251  0.0257  0.2508  1285.2266  0.183151 -420.418618 -420.409540 -420.408596 -420.452257  34.415 -1946.789569 -1959.756415 -1971.611315 -1804.656271
86455    gdb_86456               CC1CN(C)CC(=O)C1       1.78989    1.647960    0.908800   3.1110   83.68 -0.2177 -0.0121  0.2056  1333.0462  0.194188 -404.375120 -404.365835 -404.364891 -404.408961  35.312 -2068.098354 -2081.824486 -2094.272382 -1919.714438
86456    gdb_86457               CC1CN(C)CC(=O)N1       1.84707    1.683990    0.926170   3.9491   80.90 -0.2216  0.0338  0.2553  1296.6041  0.183757 -420.446252 -420.437160 -420.436216 -420.479887  34.559 -1964.130153 -1977.088214 -1988.943114 -1821.994344
86457    gdb_86458               CC1CN(C)CC(=O)O1       1.92985    1.671960    0.940470   4.4757   76.89 -0.2313  0.0155  0.2468  1267.4840  0.170768 -440.320258 -440.311256 -440.310312 -440.353972  33.608 -1897.338722 -1909.464706 -1920.726610 -1761.990051
86458    gdb_86459               CN1CC(O)CC(=O)C1       1.80227    1.671680    0.914980   1.7990   76.42 -0.2221 -0.0178  0.2043  1276.4849  0.170637 -440.298551 -440.289497 -440.288553 -440.332224  34.168 -1883.717385 -1895.810738 -1907.072642 -1748.342985
86459    gdb_86460               OC1CC(O)CC(=O)C1       1.76764    1.623600    0.898730   0.5267   72.04 -0.2416 -0.0208  0.2208  1265.1640  0.159015 -460.193055 -460.184177 -460.183233 -460.226550  33.874 -1829.788634 -1841.103876 -1851.772784 -1701.040102
86460    gdb_86461                CC1CC(C)CC(C)C1       1.57005    1.569710    0.840370   0.1698   96.55 -0.2864  0.0834  0.3698  1514.2491  0.253021 -353.601497 -353.591380 -353.590436 -353.635643  39.968 -2494.746743 -2512.394806 -2527.807682 -2313.690944
86461    gdb_86462                CC1CC(C)CC(O)C1       1.59321    1.577010    0.845320   1.4601   89.21 -0.2571  0.0781  0.3352  1456.5976  0.229582 -389.526178 -389.516329 -389.515385 -389.560102  38.755 -2311.150160 -2327.188663 -2341.415547 -2143.069992
86462    gdb_86463                CC1CC(C)OC(C)C1       1.76432    1.541500    0.880650   1.0939   90.12 -0.2413  0.0872  0.3284  1432.1432  0.228790 -389.527176 -389.517252 -389.516308 -389.561220  38.628 -2311.776414 -2327.767853 -2341.994737 -2143.771547
86463    gdb_86464                CC1CC(C)OC(C)O1       1.85226    1.619540    0.924930   1.5293   83.16 -0.2535  0.0925  0.3461  1350.6053  0.204922 -425.458198 -425.448582 -425.447638 -425.491998  37.026 -2132.158865 -2146.565844 -2159.606736 -1977.115824
86464    gdb_86465                CC1CC(O)CC(C)O1       1.77878    1.558770    0.885870   1.6427   82.84 -0.2464  0.0793  0.3256  1374.4281  0.205317 -425.451335 -425.441669 -425.440725 -425.485178  37.421 -2127.852271 -2142.227875 -2155.268767 -1972.836213
86465    gdb_86466                CC1CC(O)CC(O)C1       1.60836    1.591520    0.850050   1.8879   81.92 -0.2526  0.0721  0.3247  1399.4495  0.206011 -425.450054 -425.440419 -425.439475 -425.483837  37.615 -2127.048432 -2141.443488 -2154.484381 -1971.994723
86466    gdb_86467                OC1CC(O)CC(O)C1       1.61640    1.616100    0.855450   1.9842   74.65 -0.2633  0.0708  0.3341  1341.9220  0.182626 -461.373852 -461.364519 -461.363575 -461.407374  36.324 -1942.897758 -1955.704590 -1967.559490 -1800.795208
86467    gdb_86468              CC1CC(C1)(C#C)C#C       2.27242    1.302170    0.958060   1.0336   88.35 -0.2526  0.0333  0.2859  1294.3889  0.156247 -348.677644 -348.668082 -348.667138 -348.711692  36.556 -1916.391151 -1927.279059 -1937.947967 -1788.757703
86468    gdb_86469              CC1CC(C1)(C#C)C#N       2.29078    1.303730    0.962570   4.2993   82.92 -0.2774  0.0132  0.2906  1268.3729  0.145983 -364.784992 -364.775767 -364.774822 -364.818992  34.424 -1835.148815 -1845.359014 -1855.434299 -1713.862621
86469    gdb_86470              CC1CC(C1)(C#N)C#N       2.31110    1.307350    0.968500   5.0718   77.71 -0.3237 -0.0088  0.3149  1242.3072  0.135744 -380.889028 -380.880180 -380.879236 -380.922772  32.341 -1751.828170 -1761.385760 -1770.868676 -1636.758708
86470    gdb_86471              CC1CC(N1)(C#C)C#N       2.50631    1.392440    1.044050   3.0971   79.41 -0.2547 -0.0049  0.2498  1174.5524  0.134526 -380.823283 -380.814215 -380.813271 -380.856937  33.778 -1710.572591 -1719.992129 -1729.475045 -1595.446653
86471    gdb_86472              CC1CC(N1)(C#N)C#N       2.47585    1.404460    1.045680   4.9361   73.96 -0.2748 -0.0272  0.2477  1151.6248  0.124128 -396.926351 -396.917609 -396.916665 -396.959877  31.809 -1626.644518 -1635.379443 -1644.269363 -1517.815632
86472    gdb_86473              CC1CC(O1)(C#C)C#C       2.30657    1.411590    1.016680   1.8191   81.40 -0.2575 -0.0004  0.2571  1210.2832  0.132005 -384.599768 -384.590399 -384.589454 -384.634196  34.920 -1731.190027 -1740.421312 -1749.903600 -1616.909970
86473    gdb_86474              CC1CC(O1)(C#C)C#N       2.36769    1.410170    1.027860   4.3657   76.04 -0.2814 -0.0215  0.2599  1180.3441  0.121654 -400.704564 -400.695528 -400.694584 -400.738857  32.870 -1648.346289 -1656.897354 -1665.787274 -1540.358892
86474    gdb_86475              CC1CC(O1)(C#N)C#N       2.34762    1.418970    1.028640   5.2743   70.73 -0.3073 -0.0443  0.2630  1159.0914  0.111215 -416.805769 -416.797068 -416.796124 -416.839819  30.929 -1563.249166 -1571.121266 -1579.418190 -1461.486659
86475    gdb_86476              CN1CC(C1)(C#C)C#C       2.32285    1.339780    0.980180   1.0177   85.72 -0.2212  0.0286  0.2498  1254.2772  0.144482 -364.709427 -364.699987 -364.699043 -364.743387  35.450 -1787.731098 -1797.806382 -1807.882294 -1666.419803
86476    gdb_86477              CN1CC(C1)(C#C)C#N       2.36711    1.335300    0.985480   4.5566   80.43 -0.2373  0.0087  0.2460  1228.8183  0.134316 -380.816015 -380.806954 -380.806010 -380.849782  33.280 -1706.011856 -1715.435786 -1724.918702 -1590.956826
86477    gdb_86478              CN1CC(C1)(C#N)C#N       2.36988    1.343030    0.990510   4.9340   75.28 -0.2539 -0.0141  0.2399  1202.9677  0.123953 -396.919013 -396.910284 -396.909340 -396.952636  31.276 -1622.039856 -1630.782939 -1639.672859 -1513.271839
86478    gdb_86479              C#CC1(CC(C1)O)C#C       2.50228    1.395370    1.044080   0.9920   80.71 -0.2577  0.0211  0.2788  1160.1046  0.132848 -384.600891 -384.591758 -384.590814 -384.634366  35.087 -1731.894720 -1741.274097 -1750.757013 -1617.016647
86479    gdb_86480              OC1CC(C1)(C#C)C#N       2.31651    1.307760    0.964360   2.6997   75.41 -0.2781  0.0073  0.2854  1212.2624  0.122539 -400.708418 -400.699554 -400.698610 -400.742020  33.123 -1650.764708 -1659.423705 -1668.313625 -1542.343703
86480    gdb_86481              C1C(CC1(C#N)C#N)O       2.33855    1.310300    0.970160   3.9120   70.37 -0.2988 -0.0150  0.2838  1186.9830  0.112157 -416.811647 -416.803126 -416.802181 -416.845094  31.102 -1566.937664 -1574.922716 -1583.219012 -1464.796769
86481    gdb_86482              CC1CC(C1)(C=O)C#C       2.19215    1.348760    0.979300   2.1410   83.09 -0.2501 -0.0295  0.2206  1267.6224  0.156275 -385.860856 -385.851301 -385.850357 -385.895411  35.326 -1894.682477 -1905.574151 -1916.243059 -1767.111152
86482    gdb_86483              CC1CC(C1)(C=O)C#N       2.69327    1.167490    0.941610   5.8562   77.46 -0.2717 -0.0424  0.2292  1283.0691  0.146140 -401.964050 -401.954892 -401.953948 -401.998281  33.181 -1810.833469 -1821.085084 -1831.160996 -1689.436206
86483    gdb_86484              CC1CC(N1)(C=O)C#N       2.18761    1.460500    1.039730   3.2152   73.95 -0.2550 -0.0505  0.2046  1176.5871  0.134589 -418.005382 -417.996282 -417.995338 -418.039772  32.597 -1688.165500 -1697.564330 -1707.047246 -1573.245384
86484    gdb_86485              CC1CC(O1)(C=O)C#C       2.15080    1.465500    1.027830   2.0526   76.12 -0.2475 -0.0411  0.2064  1195.9847  0.132104 -421.782947 -421.773586 -421.772642 -421.817664  33.779 -1709.460645 -1718.696323 -1728.179239 -1595.105915
86485    gdb_86486              CC1CC(O1)(C=O)C#N       2.14313    1.484850    1.035790   3.3599   70.52 -0.2704 -0.0635  0.2069  1168.7042  0.121749 -437.885843 -437.876819 -437.875875 -437.920420  31.780 -1625.424640 -1633.982608 -1642.872528 -1517.359433
86486    gdb_86487              CN1CC(C1)(C=O)C#C       2.18098    1.411550    0.997730   1.4997   80.37 -0.2230 -0.0368  0.1862  1229.0013  0.144531 -401.891292 -401.881783 -401.880839 -401.926183  34.220 -1765.177169 -1775.208528 -1785.284440 -1644.194062
86487    gdb_86488              CN1CC(C1)(C=O)C#N       2.16601    1.439570    1.003200   2.8884   74.73 -0.2392 -0.0594  0.1799  1199.8319  0.134250 -417.996823 -417.987639 -417.986695 -418.031795  32.151 -1682.794650 -1692.140769 -1701.623685 -1568.239745
86488    gdb_86489              OC1CC(C1)(C=O)C#C       2.23216    1.351270    0.981590   2.9576   75.50 -0.2564 -0.0352  0.2212  1211.3649  0.132738 -421.784657 -421.775401 -421.774457 -421.818971  34.116 -1710.533686 -1719.835252 -1729.318168 -1595.926069
86489    gdb_86490              OC1CC(C1)(C=O)C#N       2.73195    1.166000    0.940500   4.2483   70.13 -0.2784 -0.0476  0.2308  1227.6666  0.122487 -437.887457 -437.878596 -437.877652 -437.921442  31.993 -1626.437440 -1635.097691 -1643.987611 -1518.000747
86490    gdb_86491              CC1CC(C1)(C=O)C=O       2.61206    1.274390    1.010450   3.4435   76.51 -0.2510 -0.0374  0.2137  1224.6561  0.156319 -423.037039 -423.027446 -423.026502 -423.072691  33.985 -1868.563042 -1879.430243 -1890.099151 -1741.424071
86491    gdb_86492              CC1CC(N1)(C=O)C=O       2.52988    1.342710    1.049150   2.2334   73.57 -0.2384 -0.0553  0.1831  1180.8023  0.145176 -439.082979 -439.073640 -439.072696 -439.117710  33.240 -1748.786634 -1758.924042 -1768.999954 -1627.447102
86492    gdb_86493              CC1CC(O1)(C=O)C=O       2.61718    1.317640    1.038200   3.4185   69.55 -0.2493 -0.0506  0.1988  1177.6819  0.132053 -458.960710 -458.951319 -458.950375 -458.995854  32.672 -1684.332675 -1693.548900 -1703.031816 -1569.989867
86493    gdb_86494              CN1CC(C1)(C=O)C=O       2.43626    1.284070    0.973100   2.9481   74.05 -0.2350 -0.0398  0.1952  1241.3878  0.144755 -439.069896 -439.060405 -439.059461 -439.105492  32.944 -1740.576934 -1750.618961 -1760.694873 -1619.780197
86494    gdb_86495              C1C(CC1(C=O)C=O)O       2.86010    1.307240    1.045830   2.2534   69.46 -0.2600 -0.0548  0.2052  1138.3846  0.133517 -458.964839 -458.956003 -458.955059 -458.999074  32.028 -1686.923660 -1696.488152 -1705.971068 -1572.010446
86495    gdb_86496               CC1CC(O1)=NC1CC1       3.78665    1.006580    0.891140   2.3868   83.19 -0.2274  0.0251  0.2525  1383.5776  0.170529 -403.134527 -403.125618 -403.124674 -403.168820  33.319 -1917.466701 -1929.651671 -1940.913575 -1782.737381
86496    gdb_86497                CC1CC(O1)=NCC#C       3.93117    0.809890    0.755720   3.1124   81.83 -0.2459  0.0223  0.2682  1556.6613  0.145428 -401.912307 -401.902931 -401.901987 -401.947992  33.851 -1778.364271 -1788.479089 -1798.555001 -1657.879406
86497    gdb_86498                CC1CC(O1)=NCC#N       3.89974    0.822570    0.763160   6.0614   76.65 -0.2723  0.0044  0.2767  1512.5721  0.135230 -418.020950 -418.011972 -418.011028 -418.056612  31.684 -1697.934560 -1707.409946 -1716.892862 -1583.812636
86498    gdb_86499                CC1CC(O1)=NCC=O       4.87120    0.688030    0.648960   5.0814   77.22 -0.2404 -0.0165  0.2239  1726.9414  0.144952 -439.094755 -439.085296 -439.084352 -439.130919  32.867 -1756.176180 -1766.238287 -1776.314199 -1635.735868
86499    gdb_86500                CC1CC(C1)C#CC#C       7.92138    0.584700    0.571480   1.5491  101.17 -0.2363 -0.0105  0.2258  1943.7283  0.157711 -348.698035 -348.688589 -348.687644 -348.732605  35.191 -1929.186687 -1940.147386 -1950.815667 -1801.880798
86500    gdb_86501                CC1CC(C1)C#CC#N       7.90681    0.583120    0.569910   5.8094   93.45 -0.2760 -0.0371  0.2390  1908.5867  0.147607 -364.799362 -364.790303 -364.789359 -364.833939  32.824 -1844.166120 -1854.480485 -1864.556397 -1723.241998
86501    gdb_86502                CC1CC(O1)C#CC#C       7.20921    0.615390    0.607080   1.9373   92.96 -0.2440 -0.0258  0.2181  1833.1385  0.133612 -384.620506 -384.611244 -384.610300 -384.655487  33.542 -1744.203309 -1753.501737 -1762.984653 -1630.270265
86502    gdb_86503                CC1CC(O1)C#CC#N       7.11143    0.614930    0.607130   5.4795   85.17 -0.2749 -0.0526  0.2223  1796.3673  0.123506 -400.720063 -400.711210 -400.710266 -400.754801  31.225 -1658.072051 -1666.737950 -1675.627870 -1550.363896
86503    gdb_86504                CN1CC(C1)C#CC#C       6.16877    0.601030    0.598930   0.9013   97.86 -0.2218 -0.0152  0.2067  1876.3510  0.146009 -364.732375 -364.723087 -364.722143 -364.766878  34.102 -1802.131174 -1812.301840 -1822.377752 -1681.160617
86504    gdb_86505                CN1CC(C1)C#CC#N       6.13860    0.599930    0.597630   4.9710   90.38 -0.2362 -0.0422  0.1940  1841.0933  0.135912 -380.833017 -380.824125 -380.823181 -380.867395  31.771 -1716.680764 -1726.210743 -1735.693659 -1602.009142
86505    gdb_86506                OC1CC(C1)C#CC#C       5.09306    0.642570    0.627600   1.8063   92.22 -0.2394 -0.0124  0.2269  1763.5253  0.134266 -384.622326 -384.613245 -384.612301 -384.656668  33.864 -1745.345375 -1754.757382 -1764.240298 -1631.011353
86506    gdb_86507                OC1CC(C1)C#CC#N       5.32841    0.633480    0.622710   4.8844   84.97 -0.2724 -0.0374  0.2350  1738.4846  0.123942 -400.723492 -400.714696 -400.713751 -400.757922  31.664 -1660.223779 -1668.925446 -1677.814739 -1552.322352
86507    gdb_86508                CC1CC(C1)C#CC=O       6.63095    0.577180    0.561830   4.1370   90.26 -0.2606 -0.0567  0.2039  1967.0826  0.157548 -385.864118 -385.854367 -385.853423 -385.901534  33.905 -1896.729411 -1907.498093 -1918.167001 -1770.953390
86508    gdb_86509                CC1CC(O1)C#CC=O       7.06772    0.591970    0.577510   3.5879   82.43 -0.2661 -0.0640  0.2021  1890.4155  0.133444 -421.786655 -421.777159 -421.776214 -421.822987  32.323 -1711.787449 -1720.938412 -1730.420701 -1598.446146
86509    gdb_86510                CN1CC(C1)C#CC=O       5.37894    0.594480    0.582580   3.4294   87.34 -0.2291 -0.0604  0.1688  1904.5982  0.145875 -401.898181 -401.888624 -401.887680 -401.934955  32.835 -1769.500079 -1779.501317 -1789.577229 -1649.698571
86510    gdb_86511                OC1CC(C1)C#CC=O       4.18553    0.662160    0.629250   2.9846   81.90 -0.2623 -0.0586  0.2038  1746.9205  0.134062 -421.788609 -421.779183 -421.778239 -421.824804  32.702 -1713.013601 -1722.208491 -1731.691407 -1599.586329
86511    gdb_86512              CC1CC(C1)C(=O)C#C       3.84029    0.934370    0.836800   2.6829   83.60 -0.2602 -0.0551  0.2052  1421.5443  0.157037 -385.863797 -385.854333 -385.853389 -385.898933  34.540 -1896.527981 -1907.476758 -1918.145666 -1769.321239
86512    gdb_86513              CC1CC(C1)C(=O)C#N       3.81984    0.935390    0.835170   3.9322   78.26 -0.2909 -0.0828  0.2081  1397.4482  0.146429 -401.964798 -401.955623 -401.954679 -401.999785  32.761 -1811.302846 -1821.543793 -1831.619705 -1690.379979
86513    gdb_86514              CC1CC(N1)C(=O)C#N       3.21749    1.051430    0.903710   5.0106   74.19 -0.2514 -0.0832  0.1681  1307.2725  0.135250 -418.005004 -417.995958 -417.995014 -418.039727  32.118 -1687.928301 -1697.361017 -1706.843933 -1573.217146
86514    gdb_86515              CC1CC(O1)C(=O)C#C       4.14250    0.947920    0.839230   3.8768   76.49 -0.2497 -0.0605  0.1892  1377.6965  0.132939 -421.785846 -421.776544 -421.775600 -421.821179  32.961 -1711.279794 -1720.552494 -1730.035410 -1597.311609
86515    gdb_86516              CC1CC(O1)C(=O)C#N       4.11484    0.950210    0.837290   3.9901   71.27 -0.2728 -0.0889  0.1839  1353.3098  0.122235 -437.885761 -437.876736 -437.875792 -437.920920  31.246 -1625.373184 -1633.930525 -1642.820445 -1517.673187
86516    gdb_86517              CC1CN(C1)C(=N)C#N       3.34835    1.020650    0.842420   3.7347   81.48 -0.2386 -0.0401  0.1985  1374.4476  0.147824 -398.131990 -398.122782 -398.121838 -398.166899  32.634 -1755.342221 -1765.561832 -1775.637744 -1634.010218
86517    gdb_86518              CC1CN(C1)C(=O)C#C       3.33522    1.021970    0.832870   4.3268   81.77 -0.2418 -0.0227  0.2192  1387.8969  0.145961 -401.928938 -401.919418 -401.918474 -401.964597  33.594 -1788.800373 -1798.824830 -1808.900742 -1668.299192
86518    gdb_86519              CC1CN(C1)C(=O)C#N       3.38205    1.019010    0.830010   5.8142   76.46 -0.2658 -0.0468  0.2190  1366.0904  0.135508 -418.031655 -418.022463 -418.021519 -418.066988  31.760 -1704.652044 -1713.993143 -1723.476059 -1590.323669
86519    gdb_86520              CN1CC(C1)C(=O)C#C       3.85315    0.927550    0.828170   2.2796   81.15 -0.2195 -0.0605  0.1589  1410.6407  0.145403 -401.896588 -401.887238 -401.886294 -401.931837  33.466 -1768.500457 -1778.631590 -1788.707502 -1647.741998
86520    gdb_86521              CN1CC(C1)C(=O)C#N       3.84872    0.927150    0.826550   3.3422   76.02 -0.2341 -0.0889  0.1452  1386.8428  0.134781 -417.996733 -417.987670 -417.986726 -418.031796  31.702 -1682.738175 -1692.160222 -1701.643138 -1568.240372
86521    gdb_86522              OC1CC(C1)C(=O)C#C       3.95853    0.928470    0.841260   3.7200   76.04 -0.2644 -0.0602  0.2042  1359.8545  0.133655 -421.787980 -421.778869 -421.777925 -421.822739  33.261 -1712.618898 -1722.011453 -1731.494369 -1598.290523
86522    gdb_86523              OC1CC(C1)C(=O)C#N       3.94784    0.931140    0.837730   3.6131   70.86 -0.2772 -0.0863  0.1909  1336.4240  0.122905 -437.888675 -437.879770 -437.878826 -437.923416  31.567 -1627.201746 -1635.834387 -1644.724307 -1519.239450
86523    gdb_86524              OC1CN(C1)C(=N)C#N       3.48066    1.013550    0.836250   3.8578   74.39 -0.2426 -0.0423  0.2003  1323.5857  0.124171 -434.053926 -434.045006 -434.044062 -434.088523  31.444 -1570.023125 -1578.645727 -1587.535647 -1461.610278
86524    gdb_86525              C#CC(=O)N1CC(C1)O       3.44214    1.017160    0.824470   4.0056   74.73 -0.2450 -0.0246  0.2204  1338.5660  0.122239 -437.851041 -437.841764 -437.840820 -437.886732  32.441 -1603.586072 -1611.985280 -1620.875200 -1496.219909
86525    gdb_86526              C1C(CN1C(=O)C#N)O       3.50525    1.012710    0.820490   6.1432   69.49 -0.2690 -0.0488  0.2202  1317.4085  0.111791 -453.953349 -453.944426 -453.943481 -453.988430  30.604 -1519.181091 -1526.913257 -1535.209554 -1417.809522
86526    gdb_86527              CC1CC(C1)C(=O)C=O       3.51717    0.957280    0.846500   1.3844   77.20 -0.2475 -0.0925  0.1550  1405.3331  0.157091 -423.039548 -423.030128 -423.029184 -423.075014  33.510 -1870.137462 -1881.113222 -1891.782130 -1742.881775
86527    gdb_86528              CC1CC(O1)C(=O)C=O       3.55019    1.008370    0.858520   2.0342   70.07 -0.2428 -0.0988  0.1440  1344.9645  0.132950 -458.960701 -458.951461 -458.950517 -458.996196  31.976 -1684.327027 -1693.638006 -1703.120922 -1570.204476
86528    gdb_86529              CC1CN(C1)C(=N)C=O       4.01826    0.888940    0.786440   4.1668   80.55 -0.2288 -0.0676  0.1612  1472.3833  0.158557 -419.203733 -419.194407 -419.193463 -419.238678  33.219 -1812.289918 -1823.324036 -1833.992944 -1684.347108
86529    gdb_86530              CC1CN(C1)C(=O)C=O       3.04736    1.094760    0.854680   3.2157   75.71 -0.2429 -0.0700  0.1729  1348.3105  0.146195 -439.107325 -439.097979 -439.097035 -439.142540  32.497 -1764.063968 -1774.196984 -1784.272896 -1643.028150
86530    gdb_86531              CN1CC(C1)C(=O)C=O       3.48709    0.963360    0.843740   0.8535   74.93 -0.2231 -0.0978  0.1253  1385.7820  0.145463 -439.072349 -439.063051 -439.062106 -439.107946  32.422 -1742.116214 -1752.279349 -1762.354634 -1621.320104
86531    gdb_86532              OC1CC(C1)C(=O)C=O       3.77917    0.929490    0.841710   1.3388   69.92 -0.2510 -0.0962  0.1548  1355.7111  0.133710 -458.963715 -458.954593 -458.953649 -458.998847  32.279 -1686.218339 -1695.603364 -1705.086280 -1571.868002
86532    gdb_86533              OC1CN(C1)C(=N)C=O       4.23918    0.875380    0.773260   2.5404   73.02 -0.2385 -0.0733  0.1652  1425.4811  0.134953 -455.126491 -455.117506 -455.116562 -455.161056  31.979 -1627.486635 -1636.957000 -1646.439916 -1512.420309
86533    gdb_86534              C1C(CN1C(=O)C=O)O       3.12617    1.092030    0.848970   3.4597   68.62 -0.2449 -0.0716  0.1734  1296.5481  0.122481 -475.029347 -475.020261 -475.019317 -475.064334  31.351 -1578.798839 -1587.317273 -1596.207193 -1470.734886
86534    gdb_86535              CC(C)(C)C1CC(O)C1       3.02492    0.932000    0.890850   1.3469   88.85 -0.2526  0.0760  0.3287  1485.6928  0.226825 -389.489617 -389.478968 -389.478024 -389.524853  41.025 -2288.207803 -2303.744299 -2317.971183 -2120.950927
86535    gdb_86536              CC(C)(O)C1CC(O)C1       2.61172    1.191540    1.183290   2.3645   81.30 -0.2464  0.0635  0.3098  1234.4820  0.204101 -425.421641 -425.411798 -425.410854 -425.455459  38.981 -2109.219019 -2123.483553 -2136.524445 -1954.187273
86536    gdb_86537              CC1CC(C1)C(C)(C)C       3.03641    0.962100    0.912320   0.0322   95.70 -0.2774  0.0736  0.3510  1512.8143  0.250480 -353.562674 -353.551878 -353.550933 -353.597669  42.111 -2470.384961 -2487.606946 -2503.019194 -2289.861917
86537    gdb_86538              CC1CC(C1)C(C)(C)O       3.06995    0.967680    0.916460   1.3128   88.84 -0.2583  0.0650  0.3233  1469.9103  0.226661 -389.495263 -389.484584 -389.483640 -389.530327  41.059 -2291.750719 -2307.268389 -2321.495273 -2124.385911
86538    gdb_86539              CC1CC(O1)C(C)(C)C       3.11601    1.009330    0.952660   1.4425   88.81 -0.2391  0.0774  0.3165  1436.6879  0.226432 -389.495332 -389.484621 -389.483677 -389.530630  40.615 -2291.794017 -2307.291607 -2321.518491 -2124.576047
86539    gdb_86540              CC1CC(O1)C(C)(C)O       3.21648    1.008750    0.955320   1.0117   81.76 -0.2376  0.0697  0.3073  1390.7623  0.202861 -425.423343 -425.412859 -425.411915 -425.458644  39.430 -2110.287039 -2124.149340 -2137.190232 -1956.185889
86540    gdb_86541              CC1(CC1)C1CC(O)C1       3.66053    0.894390    0.872860   1.3029   86.15 -0.2515  0.0754  0.3269  1460.9211  0.205037 -388.268188 -388.258594 -388.257650 -388.302785  37.136 -2149.601733 -2164.023145 -2177.064037 -1995.314840
86541    gdb_86542              CC1(CO1)C1CC(O)C1       2.68633    1.344550    1.202650   3.4670   77.76 -0.2415  0.0754  0.3169  1151.3013  0.181843 -424.198218 -424.189379 -424.188434 -424.231468  34.675 -1969.361695 -1982.479144 -1994.333416 -1827.344486
86542    gdb_86543              CC1CC(C1)C1(C)CC1       3.67413    0.923830    0.907430   0.1261   93.01 -0.2552  0.0830  0.3382  1478.9645  0.228758 -352.341508 -352.331768 -352.330823 -352.375905  38.171 -2331.943926 -2348.051454 -2362.277711 -2164.416593
86543    gdb_86544              CC1CC(C1)C1(C)CO1       3.49753    1.007570    0.899750   1.6318   85.52 -0.2594  0.0860  0.3454  1414.9771  0.204652 -388.271028 -388.261447 -388.260503 -388.305385  36.574 -2151.383859 -2165.813428 -2178.854320 -1996.946364
86544    gdb_86545              CC1CC(C1)C1(O)CC1       3.63320    0.934400    0.910160   1.2722   86.21 -0.2336  0.0664  0.3000  1440.3773  0.204208 -388.266771 -388.256829 -388.255884 -388.302010  37.516 -2148.712553 -2162.915591 -2175.955856 -1994.828521
86545    gdb_86546              CC1CC(O1)C1(C)CC1       3.73190    0.960030    0.939460   1.4719   86.22 -0.2397  0.0842  0.3239  1414.3573  0.204696 -388.273058 -388.263405 -388.262460 -388.307803  36.671 -2152.657702 -2167.042091 -2180.082355 -1998.463680
86546    gdb_86547              CC1CC(O1)C1(C)CN1       3.55626    1.071470    0.945540   2.1167   82.12 -0.2369  0.0771  0.3140  1348.1450  0.193681 -404.317738 -404.308291 -404.307347 -404.352092  35.641 -2032.090633 -2045.715108 -2058.163004 -1884.028629
86547    gdb_86548              CC1CC(O1)C1(C)CO1       3.59340    1.092270    0.984270   1.6429   78.55 -0.2418  0.0848  0.3266  1306.7568  0.180785 -424.200285 -424.190947 -424.190003 -424.234559  34.940 -1970.658757 -1983.463078 -1995.317978 -1829.284116
86548    gdb_86549              CC1CC(O1)C1(O)CC1       3.58964    1.059060    0.946310   1.1024   78.59 -0.2412  0.0731  0.3143  1328.5049  0.180988 -424.197883 -424.188548 -424.187604 -424.232161  35.490 -1969.151480 -1981.957684 -1993.812584 -1827.779350
86549    gdb_86550              OC1CC(C1)C1(O)CC1       3.95252    0.944700    0.934380   2.6442   78.71 -0.2374  0.0617  0.2991  1354.9242  0.180699 -424.191823 -424.182210 -424.181266 -424.226477  36.361 -1965.348775 -1977.980532 -1989.835432 -1824.212589
86550    gdb_86551                CC1CC(C1)C1CCC1       4.57615    0.804720    0.741730   0.1143   93.68 -0.2697  0.0814  0.3512  1660.7561  0.229891 -352.342660 -352.333234 -352.332290 -352.377343  36.285 -2332.666816 -2348.971382 -2363.198266 -2165.318951
86551    gdb_86552                CC1CC(C1)C1CCO1       4.29254    0.895580    0.871420   1.5101   85.82 -0.2412  0.0840  0.3251  1468.4079  0.206277 -388.266990 -388.257828 -388.256884 -388.301511  34.437 -2148.849977 -2163.542473 -2176.583365 -1994.515394
86552    gdb_86553                CC1CC(C1)C1COC1       4.85835    0.806390    0.742640   2.0514   85.78 -0.2411  0.0745  0.3156  1600.0297  0.206071 -388.260773 -388.251421 -388.250477 -388.296268  34.457 -2144.948754 -2159.522023 -2172.562915 -1991.225364
86553    gdb_86554                CC1CC(O1)C1CCC1       4.97889    0.825770    0.752550   1.5073   86.74 -0.2372  0.0872  0.3243  1600.9156  0.205989 -388.271671 -388.262405 -388.261461 -388.306705  34.696 -2151.787347 -2166.414582 -2179.455474 -1997.774675
86554    gdb_86555                CC1CC(O1)C1CCO1       3.74045    1.054590    1.033030   0.8712   78.48 -0.2338  0.0839  0.3176  1288.9161  0.182587 -424.197213 -424.188363 -424.187419 -424.231469  32.707 -1968.731049 -1981.841594 -1993.696494 -1827.345114
86555    gdb_86556                CC1CC(O1)C1COC1       4.97388    0.844770    0.775340   2.6483   78.85 -0.2414  0.0808  0.3222  1517.3552  0.182345 -424.189348 -424.180276 -424.179332 -424.224578  32.797 -1963.795691 -1976.766929 -1988.621829 -1823.020949
86556    gdb_86557                CC1CN(C1)C1COC1       4.31865    0.868990    0.818260   2.5590   83.25 -0.2180  0.0734  0.2914  1494.1632  0.194336 -404.298139 -404.288984 -404.288040 -404.333142  33.454 -2019.792084 -2033.599792 -2046.047688 -1872.137333
86557    gdb_86558                OC1CC(C1)C1CCC1       4.59307    0.804330    0.744390   1.4602   85.96 -0.2546  0.0778  0.3324  1592.0491  0.206530 -388.267524 -388.258432 -388.257488 -388.301827  35.041 -2149.185067 -2163.921488 -2176.962380 -1994.713687
86558    gdb_86559                OC1CC(C1)C1CCO1       3.67246    0.995980    0.957180   2.9618   78.12 -0.2461  0.0718  0.3180  1325.8463  0.182868 -424.192017 -424.183231 -424.182287 -424.225998  33.201 -1965.470512 -1978.621218 -1990.476118 -1823.912012
86559    gdb_86560                OC1CC(C1)C1COC1       4.90774    0.803900    0.742770   1.2418   78.14 -0.2448  0.0693  0.3141  1534.2722  0.182580 -424.185421 -424.176364 -424.175420 -424.220611  33.281 -1961.331463 -1974.312114 -1986.167014 -1820.531621
86560    gdb_86561                OC1CN(C1)C1COC1       4.38175    0.869940    0.821170   1.5883   75.93 -0.2293  0.0673  0.2966  1432.5525  0.170926 -440.221695 -440.212908 -440.211964 -440.256436  32.098 -1835.489553 -1847.750451 -1859.012355 -1700.785333
86561    gdb_86562               CC(=O)C1CC(O)C1O       2.42958    1.409180    1.314060   3.0090   71.43 -0.2565 -0.0297  0.2268  1092.3103  0.158261 -460.174700 -460.165751 -460.164807 -460.208437  33.867 -1818.270706 -1829.541395 -1840.210303 -1689.674032
86562    gdb_86563        CC1C(C[NH+]1C)C([O-])=O       2.31888    1.373130    1.071010  11.7327   76.15 -0.1751  0.0067  0.1817  1204.9800  0.171469 -440.258389 -440.249205 -440.248261 -440.292999  33.959 -1858.515368 -1870.527145 -1881.789049 -1723.728945
86563    gdb_86564       CC1C([NH3+])CC1C([O-])=O       2.31661    1.364380    1.291700   6.6048   74.81 -0.2357  0.0296  0.2654  1122.4899  0.172190 -440.314951 -440.306168 -440.305223 -440.348148  33.758 -1894.008532 -1906.271941 -1917.533217 -1758.335439
86564    gdb_86565               CC1C(O)CC1C(C)=O       2.36226    1.331890    1.243080   3.8855   78.77 -0.2436 -0.0291  0.2145  1173.0006  0.181064 -424.243380 -424.233759 -424.232814 -424.277915  35.965 -1997.701257 -2010.327993 -2022.182265 -1856.490397
86565    gdb_86566               CC1C(O)CC1C(N)=O       2.36904    1.365380    1.279840   5.0973   75.35 -0.2365  0.0142  0.2507  1126.2748  0.171023 -440.317334 -440.307955 -440.307011 -440.351384  35.426 -1895.503886 -1907.393299 -1918.655203 -1760.366058
86566    gdb_86567               CC1C(O)CN1C(C)=O       2.94478    1.167350    0.906540   4.6579   77.39 -0.2330  0.0309  0.2639  1313.5684  0.168654 -440.305421 -440.295145 -440.294200 -440.341471  36.133 -1888.028371 -1899.354909 -1910.616185 -1754.145561
86567    gdb_86568               CC1C(O)CN1C(N)=O       3.01791    1.177960    0.915500   4.3517   73.37 -0.2333  0.0488  0.2821  1275.8406  0.158755 -456.368253 -456.358572 -456.357628 -456.403063  35.342 -1778.851846 -1789.662571 -1800.331479 -1650.568298
86568    gdb_86569               CC1CC(C1C)C(C)=O       2.72708    1.052320    0.909710   2.5144   86.54 -0.2375 -0.0085  0.2291  1427.9619  0.203393 -388.314365 -388.303821 -388.302877 -388.350850  38.269 -2178.578216 -2192.403494 -2205.444386 -2025.476060
86569    gdb_86570               CC1CC(C1C)C(N)=O       2.78243    1.055530    0.934910   3.2738   83.01 -0.2410  0.0298  0.2709  1380.0325  0.193309 -404.386469 -404.376077 -404.375133 -404.422589  37.867 -2075.219954 -2088.251433 -2100.699329 -1928.266131
86570    gdb_86571       CC1CC(C1[NH3+])C([O-])=O       2.79215    1.187010    0.905440   5.7847   75.38 -0.2488  0.0238  0.2726  1303.0423  0.171639 -440.313038 -440.303832 -440.302888 -440.347043  34.697 -1892.808107 -1904.806080 -1916.067984 -1757.642041
86571    gdb_86572               CC1CC(C1O)C(C)=O       2.78255    1.138600    0.904930   2.6050   79.71 -0.2358 -0.0065  0.2293  1351.3273  0.179990 -424.241421 -424.231224 -424.230280 -424.276989  36.989 -1996.471967 -2008.737258 -2020.592158 -1855.909323
86572    gdb_86573               CC1CC(C1O)C(N)=O       2.87494    1.156840    0.890150   3.6593   75.54 -0.2451  0.0291  0.2742  1323.5826  0.169787 -440.312929 -440.302890 -440.301946 -440.348426  36.578 -1892.739709 -1904.214966 -1915.476870 -1758.509886
86573    gdb_86574        CC1CC([NH+]1C)C([O-])=O       2.99905    1.131180    0.971450   5.3035   75.55 -0.2389  0.0166  0.2555  1282.9150  0.170398 -440.306196 -440.296891 -440.295947 -440.340440  34.279 -1888.514691 -1900.450540 -1911.712444 -1753.498599
86574    gdb_86575               CC1CN(C1C)C(C)=O       2.82042    1.176080    0.904610   3.7585   84.18 -0.2308  0.0327  0.2634  1365.4116  0.192573 -404.381923 -404.371528 -404.370584 -404.417897  37.171 -2072.367298 -2085.396895 -2097.844791 -1925.321859
86575    gdb_86576               CC1CN(C1C)C(N)=O       2.95602    1.174830    0.923410   3.8185   80.22 -0.2282  0.0608  0.2890  1320.7183  0.182279 -420.443547 -420.433523 -420.432579 -420.478945  36.635 -1962.432741 -1974.805964 -1986.660864 -1821.403231
86576    gdb_86577       CC1[NH2+]C(C1C)C([O-])=O       2.81944    1.163990    0.916470   5.3327   75.14 -0.2457  0.0189  0.2646  1310.7749  0.171002 -440.313025 -440.303759 -440.302815 -440.347418  34.295 -1892.799950 -1904.760271 -1916.022175 -1757.877357
86577    gdb_86578       CC1[NH2+]C(C1N)C([O-])=O       2.88003    1.159020    0.923890   4.6909   72.08 -0.2405  0.0163  0.2568  1283.5268  0.160304 -456.358448 -456.349335 -456.348390 -456.392580  33.878 -1772.699120 -1783.866270 -1794.534550 -1643.990121
86578    gdb_86579               CC1NC(C1O)C(C)=O       2.86924    1.150400    0.915990   1.2090   76.32 -0.2314 -0.0198  0.2117  1325.3005  0.168767 -440.284565 -440.274464 -440.273519 -440.320457  36.137 -1874.941044 -1886.377395 -1897.638672 -1740.959087
86579    gdb_86580       CC1[NH2+]C(C1O)C([O-])=O       2.98313    1.163920    0.920610   4.0877   68.37 -0.2500  0.0146  0.2646  1261.9885  0.147379 -476.238265 -476.229222 -476.228278 -476.272571  33.080 -1709.554144 -1719.876667 -1729.952579 -1587.691896
86580    gdb_86581               CC1OC(C1C)C(C)=O       2.75091    1.173360    0.898790   2.4512   79.06 -0.2332 -0.0139  0.2193  1355.6819  0.179267 -424.239711 -424.229355 -424.228411 -424.276688  36.753 -1995.398926 -2007.564443 -2019.419343 -1855.720443
86581    gdb_86582               CC1OC(C1C)C(N)=O       2.84477    1.187620    0.907840   2.9135   75.33 -0.2325  0.0332  0.2657  1316.1836  0.169646 -440.315523 -440.305612 -440.304668 -440.351306  35.998 -1894.367467 -1905.923046 -1917.184950 -1760.317112
86582    gdb_86583       CC1OC(C1[NH3+])C([O-])=O       2.87074    1.208320    0.915080   6.3935   68.49 -0.2520  0.0144  0.2664  1263.2572  0.146862 -476.229913 -476.220673 -476.219729 -476.264474  33.638 -1704.313189 -1714.512093 -1724.588005 -1582.610956
86583    gdb_86584               CC1OC(C1O)C(C)=O       2.85100    1.157290    0.914250   2.9063   72.45 -0.2385 -0.0197  0.2188  1307.1378  0.155756 -460.163082 -460.153047 -460.152103 -460.199145  35.508 -1810.980306 -1821.569521 -1832.238429 -1683.843218
86584    gdb_86585               CC1OC(C1O)C(N)=O       2.99947    1.186660    0.914560   2.1159   68.59 -0.2388  0.0282  0.2670  1266.1159  0.146140 -476.240438 -476.230825 -476.229881 -476.275511  34.748 -1710.917721 -1720.882564 -1730.958476 -1589.536773
86585    gdb_86586               NC(=O)C1CC(O)C1O       2.46730    1.405130    1.334840   4.0927   68.08 -0.2527  0.0104  0.2631  1060.1388  0.148219 -476.248135 -476.239490 -476.238546 -476.281356  33.275 -1715.747658 -1726.319930 -1736.395842 -1593.204563
86586    gdb_86587       [NH3+]C1C(O)CC1C([O-])=O       2.20674    1.613080    1.294330   4.7522   67.39 -0.2555  0.0133  0.2688  1045.2233  0.148433 -476.242131 -476.233605 -476.232661 -476.275449  32.606 -1711.980094 -1722.627039 -1732.702951 -1589.497867
86587    gdb_86588       [NH3+]C1CC(C1O)C([O-])=O       3.21821    1.133410    0.997030  15.0248   70.15 -0.1594 -0.0181  0.1413  1207.3525  0.147836 -476.166393 -476.157485 -476.156541 -476.200386  33.136 -1664.453817 -1674.861054 -1684.936966 -1542.395159
86588    gdb_86589               CC1CC(C2CC2)C1=O       3.45035    0.995970    0.837300   2.5405   84.08 -0.2298 -0.0143  0.2155  1442.7325  0.181459 -387.091543 -387.082176 -387.081232 -387.126484  34.599 -2039.098026 -2051.884777 -2063.739677 -1898.397958
86589    gdb_86590               CC1CC(C2CN2)C1=O       3.47686    0.998320    0.840270   2.6029   80.54 -0.2335 -0.0227  0.2108  1412.9181  0.170355 -403.130798 -403.121605 -403.120661 -403.165615  33.581 -1915.126720 -1927.133477 -1938.395381 -1780.726215
86590    gdb_86591               CC1CC(C2CO2)C1=O       3.53052    0.996320    0.839350   1.5701   76.72 -0.2410 -0.0243  0.2168  1393.4034  0.157471 -423.013073 -423.003947 -423.003003 -423.047993  32.857 -1853.524162 -1864.684409 -1875.353317 -1725.925854
86591    gdb_86592               CC1CC(N2CC2)C1=O       3.16243    1.175570    1.031180   1.5950   79.88 -0.2134 -0.0234  0.1900  1248.1674  0.169894 -403.124248 -403.115153 -403.114209 -403.158558  33.558 -1911.016536 -1923.084789 -1934.346693 -1776.297884
86592    gdb_86593               CC1CN(C2CC2)C1=O       3.52084    1.107590    0.913930   3.3112   81.51 -0.2351  0.0349  0.2700  1331.7287  0.170925 -403.160755 -403.151647 -403.150703 -403.195458  33.243 -1933.925007 -1945.985103 -1957.247007 -1799.452966
86593    gdb_86594               CC1NC(C2CC2)C1=O       3.28357    1.040010    0.868880   2.4751   81.03 -0.2368 -0.0219  0.2149  1392.9411  0.170064 -403.132260 -403.123084 -403.122140 -403.166863  33.921 -1916.044138 -1928.061563 -1939.323467 -1781.509346
86594    gdb_86595               CC1NC(C2CN2)C1=O       2.87839    1.226420    1.097680   3.3488   75.70 -0.2361 -0.0352  0.2009  1195.1347  0.159158 -419.171202 -419.162262 -419.161318 -419.205534  32.728 -1791.876422 -1803.152759 -1813.821667 -1663.548949
86595    gdb_86596               CC1NC(C2CO2)C1=O       2.49136    1.375640    1.196110   3.5456   72.59 -0.2438 -0.0259  0.2179  1124.7213  0.146459 -439.053794 -439.045085 -439.044141 -439.087734  31.903 -1730.472784 -1741.005523 -1751.081435 -1608.636892
86596    gdb_86597               CC1OC(C2CC2)C1=O       3.04541    1.101810    0.916700   1.0237   77.35 -0.2463 -0.0291  0.2172  1332.4516  0.157491 -423.014570 -423.005520 -423.004576 -423.049152  32.975 -1854.463543 -1865.671481 -1876.340389 -1726.653137
86597    gdb_86598               CC1OC(C2CN2)C1=O       2.64978    1.301780    1.103560   2.2124   72.55 -0.2453 -0.0368  0.2085  1168.8336  0.146530 -439.054663 -439.045878 -439.044933 -439.088846  31.779 -1731.018089 -1741.503137 -1751.578422 -1609.334682
86598    gdb_86599               CC1OC(C2CO2)C1=O       2.49376    1.435290    1.229530   2.0287   68.95 -0.2542 -0.0328  0.2214  1085.6765  0.133907 -458.936736 -458.928218 -458.927273 -458.970288  30.921 -1669.288774 -1679.052814 -1688.535103 -1553.946972
86599    gdb_86600               CN1CC(C2CC2)C1=O       3.57861    1.017660    0.842680   3.4070   82.23 -0.2377  0.0382  0.2760  1410.0262  0.170955 -403.158992 -403.149713 -403.148768 -403.193850  33.294 -1932.818709 -1944.771500 -1956.032777 -1798.443932
86600    gdb_86601               CN1CC(C2CN2)C1=O       3.62250    1.018540    0.844440   3.0890   78.71 -0.2391  0.0298  0.2689  1381.2655  0.159807 -419.198510 -419.189391 -419.188447 -419.233283  32.304 -1809.012438 -1820.176451 -1830.845359 -1680.961697
86601    gdb_86602               CN1CC(C2CO2)C1=O       3.67116    1.016270    0.843520   2.4415   74.90 -0.2476  0.0287  0.2763  1362.1118  0.146969 -439.080883 -439.071841 -439.070896 -439.115730  31.569 -1747.471375 -1757.795154 -1767.870438 -1626.204634
86602    gdb_86603               CN1CC(N2CC2)C1=O       3.21790    1.222450    1.049760   2.6154   77.85 -0.2197  0.0279  0.2477  1208.1933  0.159402 -419.191899 -419.182890 -419.181945 -419.226217  32.229 -1804.863976 -1816.097015 -1826.765295 -1676.527718
86603    gdb_86604               OC1CC(C2CC2)C1=O       3.74232    0.982030    0.833710   2.3256   76.75 -0.2435 -0.0258  0.2178  1388.0454  0.158014 -423.013073 -423.004005 -423.003060 -423.047610  33.315 -1853.524162 -1864.720805 -1875.389085 -1725.685518
86604    gdb_86605               OC1CC(C2CN2)C1=O       3.78427    0.982000    0.834350   1.9577   73.28 -0.2427 -0.0336  0.2091  1360.6777  0.146750 -439.052008 -439.043028 -439.042084 -439.086587  32.392 -1729.352053 -1739.714737 -1749.790649 -1607.917139
86605    gdb_86606               OC1CC(C2CO2)C1=O       3.84250    0.980130    0.833200   0.7201   69.51 -0.2529 -0.0352  0.2177  1341.3230  0.133879 -458.934138 -458.925220 -458.924276 -458.968822  31.663 -1667.658506 -1677.171542 -1686.654458 -1553.027044
86606    gdb_86607               OC1CC(N2CC2)C1=O       2.53701    1.336270    1.139240   3.8006   73.74 -0.2285 -0.0344  0.1941  1146.1441  0.146755 -439.041609 -439.033098 -439.032153 -439.075199  31.772 -1722.826587 -1733.483572 -1743.558857 -1600.771066
86607    gdb_86608               OC1CN(C2CC2)C1=O       3.58594    1.107910    0.910350   2.5137   74.15 -0.2396  0.0209  0.2605  1280.6122  0.147234 -439.080612 -439.071668 -439.070724 -439.115349  32.071 -1747.301321 -1757.686594 -1767.762506 -1625.965553
86608    gdb_86609                CC1C(O)CC1C1CC1       3.49869    0.966940    0.841290   1.2452   86.03 -0.2500  0.0730  0.3230  1450.2505  0.205417 -388.266256 -388.256611 -388.255667 -388.300767  36.873 -2148.389386 -2162.778794 -2175.819687 -1994.048527
86609    gdb_86610                CC1C(O)CC1C1CO1       2.33147    1.435650    1.329270   3.2789   77.86 -0.2415  0.0712  0.3127  1114.2524  0.182470 -424.193473 -424.184668 -424.183724 -424.226666  34.159 -1966.384165 -1979.522949 -1991.377849 -1824.331188
86610    gdb_86611                CC1C(O)CC1N1CC1       2.44076    1.360740    1.159790   2.8582   82.94 -0.2387  0.0756  0.3144  1194.7481  0.194313 -404.305572 -404.296554 -404.295610 -404.339098  35.032 -2024.456358 -2038.350035 -2050.797931 -1875.874777
86611    gdb_86612                CC1CC(C1C)N1CC1       2.98462    1.079120    0.910450   1.0389   89.80 -0.2209  0.0853  0.3062  1412.4568  0.217087 -368.375698 -368.365981 -368.365036 -368.410208  37.130 -2204.794287 -2220.027068 -2233.660329 -2043.715237
86612    gdb_86613                CC1CC(C1O)N1CC1       3.07443    1.091790    0.904300   0.6371   83.33 -0.2276  0.0688  0.2964  1371.2288  0.193340 -404.304443 -404.294873 -404.293929 -404.339031  35.976 -2023.747900 -2037.295192 -2049.743088 -1875.832734
86613    gdb_86614                CC1CC(C2CC2)C1C       3.40977    0.960760    0.834590   0.0822   93.30 -0.2598  0.0808  0.3406  1514.2982  0.228997 -352.340660 -352.330840 -352.329895 -352.375276  38.016 -2331.411798 -2347.469126 -2361.695382 -2164.021890
86614    gdb_86615                CC1CC(C2CC2)C1O       2.63258    1.169420    1.013130   1.5272   85.39 -0.2452  0.0687  0.3139  1318.4489  0.205518 -388.266117 -388.256421 -388.255477 -388.300751  36.818 -2148.302162 -2162.659568 -2175.700460 -1994.038487
86615    gdb_86616                CC1CC(C2CO2)C1C       2.98649    1.112080    1.000910   1.6566   85.30 -0.2621  0.0782  0.3403  1325.1774  0.205194 -388.264042 -388.254543 -388.253599 -388.298302  36.147 -2147.000081 -2161.481106 -2174.521998 -1992.501717
86616    gdb_86617                CC1CC(C2CO2)C1O       2.40661    1.363840    1.272070   2.3165   77.42 -0.2498  0.0704  0.3202  1142.3665  0.182186 -424.191931 -424.182829 -424.181885 -424.226044  34.541 -1965.416546 -1978.368960 -1990.223860 -1823.940877
86617    gdb_86618                CC1OC(C2CC2)C1C       3.11642    1.064450    0.904370   1.5946   86.31 -0.2371  0.0833  0.3204  1405.7118  0.205100 -388.269444 -388.259769 -388.258825 -388.304636  36.380 -2150.389884 -2164.760468 -2177.801360 -1996.476359
86618    gdb_86619                CC1OC(C2CC2)C1O       3.05285    1.102990    0.941950   0.5005   79.23 -0.2469  0.0531  0.3000  1335.7572  0.181338 -424.194798 -424.185232 -424.184288 -424.230430  35.253 -1967.215615 -1979.876864 -1991.731764 -1826.693132
86619    gdb_86620                CC1OC(C2CN2)C1C       2.57887    1.287670    1.152710   2.0986   81.45 -0.2391  0.0768  0.3158  1214.3048  0.194443 -404.311281 -404.301950 -404.301006 -404.345618  35.095 -2028.038807 -2041.736073 -2054.183969 -1879.966136
86620    gdb_86621                CC1OC(C2CN2)C1O       2.63015    1.338010    1.218730   1.4532   74.39 -0.2521  0.0687  0.3207  1138.7710  0.171222 -440.238584 -440.229678 -440.228734 -440.272302  33.562 -1846.087552 -1858.273777 -1869.535681 -1710.741391
86621    gdb_86622                CC1OC(C2CO2)C1C       2.34927    1.433510    1.294420   1.5154   77.94 -0.2456  0.0780  0.3237  1132.5510  0.181501 -424.192853 -424.183683 -424.182739 -424.226647  34.411 -1965.995110 -1978.904852 -1990.759752 -1824.319265
86622    gdb_86623                CC1OC(C2CO2)C1O       2.43839    1.467100    1.344620   1.3990   70.76 -0.2558  0.0677  0.3235  1069.2880  0.158624 -460.122002 -460.113374 -460.112430 -460.155352  32.590 -1785.202237 -1796.674356 -1807.343264 -1656.362716
86623    gdb_86624                OC1CC(C1O)N1CC1       3.56440    1.022510    0.890830   1.5653   75.83 -0.2353  0.0568  0.2921  1341.1690  0.170264 -440.229719 -440.220613 -440.219669 -440.264071  34.183 -1840.524685 -1852.585408 -1863.847312 -1705.576365
86624    gdb_86625                OC1CC(C2CC2)C1O       3.68145    0.978520    0.862220   0.9851   78.92 -0.2463  0.0566  0.3029  1392.8627  0.182163 -424.195013 -424.185695 -424.184751 -424.229502  35.239 -1967.350529 -1980.167400 -1992.022300 -1826.110803
86625    gdb_86626                OC1CC(C2CN2)C1O       2.41789    1.435050    1.349230   2.1068   73.70 -0.2437  0.0620  0.3056  1078.3590  0.172498 -440.237425 -440.228991 -440.228047 -440.270166  33.158 -1845.360269 -1857.842678 -1869.104582 -1709.401032
86626    gdb_86627                OC1CC(C2CO2)C1O       2.46880    1.443940    1.375450   3.2704   70.40 -0.2499  0.0686  0.3185  1053.8857  0.159641 -460.123681 -460.115497 -460.114553 -460.156269  32.121 -1786.255824 -1798.006558 -1808.675466 -1656.938142
86627    gdb_86628               CC1CC(C=O)=CC1=O       3.34585    1.080010    0.848690   0.4814   78.93 -0.2519 -0.0990  0.1529  1314.1552  0.135065 -421.881287 -421.872664 -421.871720 -421.915308  31.087 -1771.169880 -1780.868659 -1790.351575 -1656.378404
86628    gdb_86629               OC1CC(C=O)=CC1=O       3.57006    1.079290    0.850220   1.6855   71.88 -0.2617 -0.1083  0.1534  1262.6981  0.111649 -457.802871 -457.794682 -457.793738 -457.836192  29.609 -1585.629902 -1593.823287 -1602.120211 -1483.514107
86629    gdb_86630                CC1C=C(CC1O)C=O       3.22777    1.065570    0.895850   3.0758   80.89 -0.2528 -0.0605  0.1923  1323.0115  0.158315 -423.055253 -423.046223 -423.045279 -423.089072  33.629 -1879.992491 -1891.212980 -1901.881888 -1751.703296
86630    gdb_86631                CC1CC(C=O)=CC1C       3.01081    1.062720    0.864530   3.4976   87.80 -0.2462 -0.0529  0.1933  1392.2423  0.182075 -387.128951 -387.119662 -387.118717 -387.162962  34.849 -2062.571882 -2075.407579 -2087.261851 -1921.288231
86631    gdb_86632                CC1CC(C=O)=CC1O       3.15521    1.068630    0.876490   3.5299   80.68 -0.2507 -0.0617  0.1890  1336.2882  0.158277 -423.052386 -423.043196 -423.042252 -423.086438  33.786 -1878.193423 -1889.313510 -1899.982418 -1750.050437
86632    gdb_86633                CC1NC(C=O)=NC1C       3.13635    1.154550    0.942040   2.7307   79.08 -0.2314 -0.0669  0.1645  1279.6390  0.159261 -419.239878 -419.230898 -419.229953 -419.273555  33.403 -1834.971230 -1846.222467 -1856.890747 -1706.232739
86633    gdb_86634                CC1OC(C=O)=NC1C       3.07323    1.176830    0.934790   3.5062   75.38 -0.2607 -0.0706  0.1901  1270.2920  0.146582 -439.116311 -439.107323 -439.106379 -439.150736  32.369 -1769.702764 -1780.060428 -1790.136340 -1648.171214
86634    gdb_86635                OC1CC(C=O)=CC1O       3.40829    1.069080    0.907990   2.1072   72.92 -0.2515 -0.0604  0.1911  1262.6067  0.135046 -458.980971 -458.972250 -458.971306 -459.014533  32.169 -1697.046635 -1706.683290 -1716.166206 -1581.711108
86635    gdb_86636      CC1CC(=O)[C-]([NH2+]1)C=O       2.97079    1.150350    0.854490  10.9883   79.79 -0.1973 -0.0044  0.1930  1326.9650  0.147856 -439.080688 -439.071916 -439.070972 -439.114440  32.130 -1747.349011 -1757.842217 -1767.918129 -1625.395147
86636    gdb_86637              CC1CC(=O)C(O1)C=O       2.16207    1.572160    1.047080   2.1228   69.93 -0.2449 -0.0517  0.1932  1154.8191  0.133655 -458.996233 -458.987531 -458.986587 -459.030123  31.454 -1706.623677 -1716.272256 -1725.755172 -1591.493973
86637    gdb_86638              CC1CC(C=O)C(=N)O1       1.90505    1.820710    1.182630   2.3597   73.31 -0.2602 -0.0349  0.2253  1097.8497  0.147531 -439.125329 -439.116682 -439.115738 -439.159244  31.591 -1775.361640 -1785.933285 -1796.009197 -1653.510060
86638    gdb_86639              CC1CC(C=O)C(=O)C1       2.27982    1.323440    0.924330   2.8835   76.74 -0.2464 -0.0368  0.2095  1284.2973  0.157950 -423.077896 -423.068938 -423.067993 -423.112176  32.886 -1894.201177 -1905.466847 -1916.135127 -1766.201264
86639    gdb_86640              CC1CC(C=O)C(=O)N1       2.28016    1.393690    0.967110   4.0359   73.34 -0.2467 -0.0259  0.2208  1229.5495  0.147596 -439.150593 -439.141787 -439.140843 -439.184852  32.045 -1791.215028 -1801.686898 -1811.762810 -1669.579311
86640    gdb_86641              CC1CC(C=O)C(=O)O1       1.92946    1.795730    1.175170   3.1562   68.48 -0.2690 -0.0448  0.2242  1084.6036  0.135264 -459.026866 -459.018329 -459.017384 -459.060873  30.665 -1725.846160 -1735.598278 -1745.080566 -1610.789875
86641    gdb_86642              CC1CN(C=N)C(=N)O1       2.62719    1.374890    0.935430   2.3757   77.57 -0.2321  0.0072  0.2393  1242.0511  0.149181 -435.305116 -435.296491 -435.295547 -435.338816  31.639 -1727.304491 -1737.889313 -1747.965225 -1604.957806
86642    gdb_86643              CC1CN(C=N)C(=O)C1       3.33412    1.156730    0.885980   5.4251   79.78 -0.2344 -0.0125  0.2219  1313.5870  0.160091 -419.256843 -419.247921 -419.246977 -419.290852  32.572 -1845.616921 -1856.904553 -1867.573461 -1717.086762
86643    gdb_86644              CC1CN(C=N)C(=O)N1       2.95675    1.304270    1.025610   5.9161   76.08 -0.2373  0.0058  0.2432  1191.1393  0.149202 -435.317219 -435.308469 -435.307525 -435.351081  31.879 -1734.899233 -1745.405616 -1755.481528 -1612.654204
86644    gdb_86645              CC1CN(C=N)C(=O)O1       3.06073    1.308700    1.025790   6.4415   71.81 -0.2532 -0.0053  0.2479  1173.1310  0.136542 -455.196015 -455.187376 -455.186432 -455.230177  30.681 -1671.113570 -1680.801054 -1690.283970 -1555.794359
86645    gdb_86646              CC1CN(C=O)C(=N)C1       3.39656    1.156330    0.890370   5.1855   78.50 -0.2464 -0.0208  0.2257  1300.1763  0.160678 -419.263059 -419.254442 -419.253497 -419.296391  32.162 -1849.517517 -1860.996539 -1871.664819 -1720.562535
86646    gdb_86647              CC1CN(C=O)C(=N)N1       2.85868    1.320550    1.040520   6.5371   75.77 -0.2357 -0.0006  0.2351  1177.2748  0.148950 -435.307958 -435.299336 -435.298391 -435.341542  31.890 -1729.087872 -1739.674576 -1749.749861 -1606.668396
86647    gdb_86648              CC1CN(C=O)C(=N)O1       2.90405    1.335000    1.047470   6.1342   71.81 -0.2516 -0.0096  0.2420  1155.5805  0.136320 -455.189295 -455.180805 -455.179861 -455.222977  30.724 -1666.896710 -1676.677693 -1686.160609 -1551.276294
86648    gdb_86649              CC1CN(C=O)C(=O)C1       3.35962    1.155320    0.886920   6.1882   74.51 -0.2453 -0.0297  0.2156  1289.5816  0.147699 -439.156789 -439.148081 -439.147136 -439.190492  31.637 -1795.103074 -1805.636440 -1815.711724 -1673.118462
86649    gdb_86650              CC1CN(C=O)C(=O)N1       2.94090    1.309210    1.031440   6.8595   70.98 -0.2487 -0.0096  0.2391  1166.1540  0.136891 -455.218298 -455.209763 -455.208819 -455.251890  30.917 -1685.096353 -1694.849098 -1704.332014 -1569.419462
86650    gdb_86651              CC1CN(C=O)C(=O)O1       3.04929    1.314660    1.033350   6.8223   66.84 -0.2655 -0.0230  0.2424  1146.7952  0.124257 -475.095964 -475.087566 -475.086622 -475.129768  29.692 -1620.601606 -1629.551767 -1638.441687 -1511.795310
86651    gdb_86652              CC1OC(C=O)C(=N)O1       1.97943    1.912120    1.221210   1.7978   66.93 -0.2588 -0.0405  0.2183  1042.0152  0.122859 -475.046278 -475.037795 -475.036851 -475.080043  30.302 -1589.423194 -1598.320016 -1607.209936 -1480.592425
86652    gdb_86653              CC1OC(C=O)C(=O)O1       2.93558    1.288130    0.972500   4.5373   63.06 -0.2727 -0.0519  0.2208  1173.1685  0.110283 -494.946405 -494.937935 -494.936990 -494.980515  29.602 -1539.022926 -1547.039353 -1555.335650 -1437.146212
86653    gdb_86654              OC1CN(C=N)C(=O)C1       2.39412    1.446750    1.019130   0.8873   72.24 -0.2562 -0.0237  0.2326  1162.3961  0.137172 -455.193811 -455.185423 -455.184479 -455.227106  31.022 -1669.730540 -1679.575529 -1689.058445 -1553.867279
86654    gdb_86655              OC1CN(C=O)C(=N)C1       2.86947    1.337740    1.063480   4.9568   70.84 -0.2485 -0.0221  0.2264  1134.9917  0.137094 -455.185823 -455.177522 -455.176578 -455.218971  30.784 -1664.717999 -1674.617581 -1684.100497 -1548.762493
86655    gdb_86656              OC1CN(C=O)C(=O)C1       2.88156    1.324150    1.047390   6.1805   67.01 -0.2473 -0.0311  0.2162  1131.1974  0.124123 -475.079258 -475.070877 -475.069932 -475.112753  30.259 -1610.118441 -1619.079269 -1627.968562 -1501.118245
86656    gdb_86657                CC1=CC(O)CC1C=O       2.28486    1.350790    1.033180   1.8757   78.67 -0.2454 -0.0355  0.2099  1214.0436  0.157720 -423.051548 -423.042194 -423.041249 -423.086263  34.035 -1877.667570 -1888.684746 -1899.353026 -1749.940623
86657    gdb_86658                CC1=CC(O)CN1C=O       2.95993    1.238870    0.963430   1.5941   78.07 -0.2223 -0.0109  0.2114  1223.3263  0.147478 -439.124558 -439.115647 -439.114703 -439.158346  32.829 -1774.877831 -1785.283813 -1795.359725 -1652.946557
86658    gdb_86659              CC1CC(C=O)C(C)=C1       2.59047    1.161050    0.872410   2.7490   86.66 -0.2362 -0.0234  0.2128  1381.1649  0.181078 -387.126617 -387.116953 -387.116009 -387.161808  35.296 -2061.107276 -2073.707657 -2085.562557 -1920.564086
86659    gdb_86660              CC1CN(C=O)C(C)=C1       2.88938    1.237960    0.961060   3.4273   85.36 -0.2069  0.0021  0.2090  1277.1581  0.170871 -403.198244 -403.188979 -403.188035 -403.232589  34.108 -1957.449692 -1969.411269 -1980.673173 -1822.753003
86660    gdb_86661              CC1CN(C=O)C(C)=N1       3.18793    1.214900    0.932150   2.8549   80.51 -0.2387 -0.0149  0.2238  1272.2532  0.159359 -419.263775 -419.254618 -419.253674 -419.298247  33.063 -1849.966813 -1861.106980 -1871.775888 -1721.727191
86661    gdb_86662              CC1CN(C=O)C(N)=N1       3.45273    1.210150    0.935860   1.9979   77.17 -0.2201 -0.0096  0.2105  1241.7143  0.148967 -435.325382 -435.316640 -435.315696 -435.359045  32.491 -1740.021589 -1750.532992 -1760.608904 -1617.651686
86662    gdb_86663              CC1OC(C=O)C(C)=C1       1.98208    1.695960    1.127710   3.2797   78.95 -0.2295 -0.0291  0.2004  1160.3113  0.156800 -423.046833 -423.037494 -423.036549 -423.081171  33.779 -1874.708865 -1885.735454 -1896.403734 -1746.745348
86663    gdb_86664               CC1(C)C(O)CC1C=O       2.51515    1.172320    1.018860   3.2597   79.68 -0.2422 -0.0230  0.2192  1268.9810  0.179484 -424.229135 -424.218998 -424.218054 -424.264143  37.470 -1988.762391 -2001.065333 -2012.920233 -1847.848343
86664    gdb_86665               CC1(C)C(O)CN1C=O       2.42793    1.262890    1.045410   4.2621   77.37 -0.2372  0.0303  0.2675  1231.7069  0.168435 -440.300227 -440.290104 -440.289160 -440.335735  36.419 -1884.769090 -1896.191636 -1907.453540 -1750.546170
86665    gdb_86666               CC1(O)C(O)CC1C=O       2.59046    1.190380    1.034920   2.5839   73.13 -0.2442 -0.0256  0.2185  1217.8096  0.155620 -460.158458 -460.148456 -460.147512 -460.193483  36.438 -1808.078705 -1818.688627 -1829.357535 -1680.290262
86666    gdb_86667               CC1CC(C=O)C1(C)C       2.47326    1.159530    1.006450   3.0222   86.57 -0.2408 -0.0226  0.2182  1326.8124  0.203055 -388.303266 -388.292937 -388.291992 -388.338461  38.609 -2171.613494 -2185.573686 -2198.613951 -2017.701851
86667    gdb_86668               CC1CC(C=O)C1(C)O       2.49239    1.261090    1.081780   1.7216   79.03 -0.2447 -0.0256  0.2192  1229.0274  0.179289 -424.233528 -424.223467 -424.222522 -424.268383  37.401 -1991.519038 -2003.869670 -2015.723943 -1850.508981
86668    gdb_86669               CC1CN(C=O)C1(C)C       2.34821    1.256430    1.034160   4.5106   84.22 -0.2351  0.0334  0.2685  1287.6103  0.192250 -404.375962 -404.365708 -404.364764 -404.411532  37.481 -2068.626717 -2081.744792 -2094.192688 -1921.327764
86669    gdb_86670               CC1NC(C=O)C1(C)O       2.49244    1.254410    1.075860   1.9547   76.33 -0.2357 -0.0275  0.2082  1218.2277  0.168031 -440.276206 -440.266282 -440.265338 -440.310972  36.698 -1869.695696 -1881.243117 -1892.505021 -1735.007164
86670    gdb_86671               CC1OC(C=O)C1(C)C       2.04429    1.491580    1.288070   3.4543   78.86 -0.2420 -0.0302  0.2118  1149.9774  0.179112 -424.226158 -424.216164 -424.215220 -424.260829  36.806 -1986.894297 -1999.286972 -2011.141872 -1845.768778
86671    gdb_86672               CC1OC(C=O)C1(C)O       2.35406    1.325660    1.123140   2.0901   72.21 -0.2472 -0.0350  0.2121  1177.6588  0.155090 -460.156917 -460.147019 -460.146075 -460.191843  35.936 -1807.111713 -1817.786896 -1828.455804 -1679.261147
86672    gdb_86673               CC1CC(C=O)C11CC1       2.45934    1.280460    0.991950   3.0062   83.57 -0.2434 -0.0231  0.2203  1271.4539  0.181183 -387.079429 -387.070180 -387.069236 -387.114112  34.693 -2031.496382 -2044.357179 -2056.212079 -1890.634416
86673    gdb_86674               CC1CC(C=O)C11CN1       2.23176    1.421550    1.086860   2.7549   79.85 -0.2466 -0.0216  0.2250  1196.8935  0.169745 -403.122910 -403.113767 -403.112823 -403.157406  33.814 -1910.176929 -1922.215062 -1933.476966 -1775.574994
86674    gdb_86675               CC1CC(C=O)C11CO1       2.23543    1.427510    1.086470   1.3290   76.37 -0.2504 -0.0277  0.2227  1181.1412  0.157061 -423.006470 -422.997443 -422.996499 -423.040846  33.056 -1849.380720 -1860.603091 -1871.271999 -1721.441047
86675    gdb_86676               CC1CN(C=O)C11CC1       2.43553    1.357540    0.989150   4.3430   81.97 -0.2260  0.0266  0.2526  1248.0308  0.170057 -403.147476 -403.138306 -403.137361 -403.182056  33.762 -1925.592315 -1937.613505 -1948.874782 -1791.043090
86676    gdb_86677               CC1NC(C=O)C11CN1       2.42922    1.357290    1.035450   4.1516   76.69 -0.2364 -0.0248  0.2116  1204.1799  0.158250 -419.162354 -419.153312 -419.152368 -419.196711  33.281 -1786.324223 -1797.536554 -1808.205462 -1658.012437
86677    gdb_86678               CC1NC(C=O)C11CO1       2.43994    1.375440    1.044500   3.1086   73.11 -0.2418 -0.0304  0.2114  1181.8051  0.145426 -439.045887 -439.036893 -439.035949 -439.080386  32.578 -1725.511071 -1735.864969 -1745.940881 -1604.025956
86678    gdb_86679               CC1OC(C=O)C11CC1       2.19389    1.502400    1.125330   2.6274   75.77 -0.2424 -0.0323  0.2101  1157.1886  0.156624 -423.003686 -422.994540 -422.993596 -423.038300  33.341 -1847.633735 -1858.781432 -1869.450340 -1719.843409
86679    gdb_86680               CC1OC(C=O)C11CN1       2.14958    1.565870    1.217050   3.1945   72.68 -0.2466 -0.0306  0.2160  1100.8363  0.145583 -439.041704 -439.032834 -439.031890 -439.075857  32.204 -1722.886200 -1733.317910 -1743.393822 -1601.183967
86680    gdb_86681               CC1OC(C=O)C11CO1       2.14800    1.570610    1.203900   2.2602   69.23 -0.2516 -0.0360  0.2156  1089.8227  0.132792 -458.924092 -458.915296 -458.914352 -458.958320  31.488 -1661.354550 -1670.944143 -1680.427059 -1546.436945
86681    gdb_86682               OC1CC(C=O)C11CC1       2.56594    1.276330    0.991190   3.4284   77.07 -0.2437 -0.0237  0.2200  1222.1986  0.157453 -423.004769 -422.995681 -422.994737 -423.039261  33.617 -1848.313327 -1859.497420 -1870.166328 -1720.446445
86682    gdb_86683               OC1CC(C=O)C11CN1       2.17380    1.621950    1.384920   1.9411   72.45 -0.2469 -0.0447  0.2022  1031.8755  0.147089 -439.048576 -439.040074 -439.039130 -439.081963  31.807 -1727.198442 -1737.861075 -1747.936987 -1605.015537
86683    gdb_86684               OC1CC(C=O)C11CO1       2.64415    1.271010    0.984890   3.8002   70.31 -0.2517 -0.0297  0.2219  1191.9559  0.133420 -458.929193 -458.920339 -458.919394 -458.963385  32.010 -1664.555474 -1674.108671 -1683.590959 -1549.615278
86684    gdb_86685               OC1CN(C=O)C11CC1       2.57405    1.343540    0.984100   4.2579   75.35 -0.2280  0.0239  0.2519  1202.1089  0.146465 -439.070147 -439.061220 -439.060276 -439.104570  32.561 -1740.734439 -1751.130380 -1761.206292 -1619.201633
86685    gdb_86686                CC1CC(C=O)C1C#C       2.39977    1.260850    0.926500   2.9944   82.25 -0.2414 -0.0249  0.2165  1289.5664  0.156723 -385.857868 -385.848334 -385.847390 -385.892724  34.873 -1892.807480 -1903.712331 -1914.381239 -1765.425035
86686    gdb_86687                CC1CC(C=O)C1C#N       2.45818    1.259360    0.933950   4.4360   77.07 -0.2581 -0.0394  0.2188  1262.6959  0.146456 -401.965016 -401.955840 -401.954896 -401.999659  32.787 -1811.439643 -1821.679962 -1831.755874 -1690.300913
86687    gdb_86688                CC1CN(C=O)C1C#C       2.31085    1.329330    0.938540   4.1381   80.33 -0.2441  0.0175  0.2616  1261.9939  0.145842 -401.925064 -401.915578 -401.914634 -401.960932  33.605 -1786.369403 -1796.415195 -1806.491107 -1665.999372
86688    gdb_86689                CC1CN(C=O)C1C#N       2.42763    1.292790    0.924100   4.3217   75.33 -0.2630 -0.0042  0.2587  1249.6544  0.135459 -418.029865 -418.020752 -418.019808 -418.065089  31.626 -1703.528803 -1712.919475 -1722.402391 -1589.132030
86689    gdb_86690                CC1NC(C=O)C1C#N       2.39970    1.346090    0.972000   5.3170   73.59 -0.2532 -0.0444  0.2088  1211.8951  0.135007 -418.005627 -417.996585 -417.995640 -418.040229  32.077 -1688.319240 -1697.754465 -1707.236753 -1573.532156
86690    gdb_86691                CC1OC(C=O)C1C#C       2.13822    1.518040    1.042030   2.9166   74.23 -0.2494 -0.0372  0.2122  1166.3144  0.132381 -421.780612 -421.771257 -421.770313 -421.815713  33.310 -1707.995412 -1717.234854 -1726.717770 -1593.881645
86691    gdb_86692                CC1OC(C=O)C1C#N       2.21175    1.494360    1.039420   4.2599   69.35 -0.2654 -0.0532  0.2122  1147.4989  0.121996 -437.885452 -437.876415 -437.875471 -437.920540  31.294 -1625.179284 -1633.729094 -1642.619014 -1517.434734
86692    gdb_86693                CN1CC(C=O)C1C#C       2.08435    1.447450    0.932060   3.0982   79.96 -0.2345 -0.0236  0.2109  1259.8780  0.144830 -401.891808 -401.882414 -401.881470 -401.926431  33.838 -1765.500964 -1775.604486 -1785.680398 -1644.349684
86693    gdb_86694                CN1CC(C=O)C1C#N       2.11014    1.437400    0.931360   5.2594   74.69 -0.2534 -0.0391  0.2143  1239.8217  0.134428 -417.996847 -417.987749 -417.986805 -418.031425  31.884 -1682.809711 -1692.209795 -1701.692711 -1568.007567
86694    gdb_86695                NC1CN(C=O)C1C#N       2.48213    1.300660    0.943000   4.3767   71.80 -0.2626 -0.0012  0.2613  1211.8911  0.124533 -434.073221 -434.064236 -434.063292 -434.108347  31.324 -1582.130912 -1590.712725 -1599.602645 -1474.050016
86695    gdb_86696                OC1CC(C=O)C1C#C       1.88591    1.604270    1.100580   3.8768   75.00 -0.2419 -0.0186  0.2233  1145.2930  0.133129 -421.779133 -421.769935 -421.768991 -421.813469  33.564 -1707.067326 -1716.405287 -1725.888203 -1592.473515
86696    gdb_86697                OC1CC(C=O)C1C#N       1.97464    1.565090    1.106310   4.8897   69.69 -0.2589 -0.0351  0.2238  1118.3477  0.123060 -437.888884 -437.880129 -437.879185 -437.922995  31.306 -1627.332895 -1636.059663 -1644.949583 -1518.975268
86697    gdb_86698                OC1CN(C=O)C1C#C       2.36132    1.350780    0.954440   4.0516   73.40 -0.2471  0.0182  0.2653  1205.2173  0.121953 -437.845102 -437.835778 -437.834834 -437.880654  32.526 -1599.859296 -1608.229011 -1617.118931 -1492.405910
86698    gdb_86699                OC1CN(C=O)C1C#N       2.50635    1.297380    0.930280   5.2413   68.61 -0.2656 -0.0053  0.2602  1200.6437  0.111519 -453.949702 -453.940711 -453.939766 -453.985011  30.572 -1516.892566 -1524.582061 -1532.878358 -1415.664069
86699    gdb_86700                CC1CC(C=O)C1C=O       1.94340    1.686120    1.248960   4.5829   76.34 -0.2395 -0.0351  0.2043  1100.1855  0.156957 -423.034133 -423.024941 -423.023997 -423.068362  33.277 -1866.739501 -1877.858333 -1888.527241 -1738.707585
86700    gdb_86701                CC1CC(C=O)N1C=O       1.80224    1.587220    1.001420   3.6761   74.47 -0.2442 -0.0345  0.2097  1221.5748  0.145744 -439.107400 -439.098069 -439.097125 -439.142697  32.529 -1764.111032 -1774.253460 -1784.329372 -1643.126669
86701    gdb_86702                CC1CN(C=O)C1C=O       2.30440    1.416980    1.017480   5.5813   74.73 -0.2427 -0.0430  0.1997  1196.0424  0.146020 -439.102642 -439.093396 -439.092452 -439.137736  32.272 -1761.125344 -1771.321110 -1781.397022 -1640.013597
86702    gdb_86703                CC1OC(C=O)C1C=O       1.91805    1.780420    1.203200   3.0395   68.97 -0.2477 -0.0454  0.2022  1074.8069  0.132571 -458.955323 -458.946171 -458.945227 -458.990341  31.939 -1680.952284 -1690.318483 -1699.801399 -1566.530410
86703    gdb_86704                CN1CC(C=O)C1C=O       2.15556    1.522150    1.020160   4.3638   74.14 -0.2304 -0.0355  0.1949  1188.3498  0.144742 -439.068871 -439.059491 -439.058547 -439.104170  32.570 -1739.933737 -1750.045417 -1760.121329 -1618.950630
86704    gdb_86705                OC1CC(C=O)C1C=O       2.03986    1.594770    1.130950   5.9088   69.89 -0.2382 -0.0313  0.2069  1109.8204  0.133300 -458.958105 -458.949073 -458.948129 -458.992458  32.196 -1682.698014 -1692.139514 -1701.622430 -1567.858847
86705    gdb_86706                OC1CN(C=O)C1C=O       2.46256    1.401870    1.057220   3.9756   67.50 -0.2515 -0.0526  0.1989  1127.1386  0.122527 -475.026855 -475.017901 -475.016957 -475.062001  30.899 -1577.235086 -1585.836352 -1594.726272 -1469.270908
86706    gdb_86707               CC1CC(C=O)C2CC12       3.21472    1.108800    0.936570   3.0731   82.87 -0.2404 -0.0164  0.2240  1307.1555  0.183123 -387.107597 -387.098964 -387.098020 -387.141115  33.211 -2049.172055 -2062.419398 -2074.274298 -1907.579042
86707    gdb_86708               CC1CC(C=O)C2CN12       2.90595    1.287970    1.103790   1.4788   78.82 -0.2344 -0.0235  0.2109  1173.6329  0.171305 -403.145686 -403.137196 -403.136252 -403.179080  32.255 -1924.469074 -1936.916970 -1948.178874 -1789.175624
86708    gdb_86709               CC1CC(C=O)C2NC12       3.32843    1.118760    0.951640   3.5667   79.64 -0.2323 -0.0154  0.2169  1277.1944  0.171760 -403.150953 -403.142423 -403.141479 -403.184467  32.397 -1927.774164 -1940.196960 -1951.458864 -1792.556015
86709    gdb_86710               CC1CC(C=O)C2OC12       3.40548    1.122330    0.958050   3.2026   75.79 -0.2463 -0.0235  0.2228  1256.7009  0.158847 -423.034346 -423.025862 -423.024918 -423.067962  31.659 -1866.873160 -1878.436269 -1889.105177 -1738.456581
86710    gdb_86711               CC1CC(C=O)N2CC12       2.89923    1.282880    1.061520   2.2583   78.14 -0.2410 -0.0254  0.2156  1194.4766  0.171184 -403.143619 -403.135099 -403.134155 -403.177090  32.304 -1923.172013 -1935.601084 -1946.862988 -1787.926881
86711    gdb_86712               CC1CN(C=O)C2CC12       2.98155    1.255470    0.973900   4.1716   80.96 -0.2257  0.0331  0.2588  1244.2616  0.172168 -403.174453 -403.165985 -403.165041 -403.207905  32.218 -1942.520625 -1954.982327 -1966.244231 -1807.263571
86712    gdb_86713               CC1NC(C=O)C2OC12       3.37676    1.179780    1.005420   3.7119   72.60 -0.2314 -0.0243  0.2071  1202.9243  0.146947 -439.071987 -439.063540 -439.062596 -439.105609  31.341 -1741.889055 -1752.586201 -1762.662113 -1619.853615
86713    gdb_86714               CC1OC(C=O)C2CC12       2.71974    1.415630    1.166110   3.6665   75.71 -0.2442 -0.0193  0.2249  1122.6785  0.158509 -423.029388 -423.020974 -423.020030 -423.062713  31.674 -1863.761971 -1875.369005 -1886.037913 -1735.162786
86714    gdb_86715               CC1OC(C=O)C2NC12       3.29411    1.233650    1.046120   4.0160   72.42 -0.2389 -0.0228  0.2161  1171.9512  0.147080 -439.071354 -439.062972 -439.062028 -439.104895  31.054 -1741.491842 -1752.229776 -1762.305688 -1619.405574
86715    gdb_86716               CC1OC(C=O)C2OC12       3.36311    1.240060    1.055220   3.5110   68.71 -0.2525 -0.0314  0.2211  1150.7181  0.134184 -458.953685 -458.945374 -458.944430 -458.987278  30.287 -1679.924424 -1689.818359 -1699.301275 -1564.608350
86716    gdb_86717               OC1CC(C=O)C2CC12       3.29573    1.113120    0.942730   2.3732   75.71 -0.2414 -0.0199  0.2215  1251.1952  0.159633 -423.030327 -423.021928 -423.020984 -423.063732  31.971 -1864.351202 -1875.967648 -1886.636556 -1735.802218
86717    gdb_86718               OC1CC(C=O)C2NC12       3.41050    1.123030    0.962770   2.9584   71.86 -0.2369 -0.0218  0.2152  1217.9725  0.148526 -439.075398 -439.067213 -439.066269 -439.108788  30.910 -1744.029489 -1754.891042 -1764.966954 -1621.848466
86718    gdb_86719               OC1CC(C=O)C2OC12       3.49337    1.123920    0.956350   3.1136   68.64 -0.2478 -0.0277  0.2201  1206.8523  0.135217 -458.954367 -458.946116 -458.945172 -458.987792  30.476 -1680.352385 -1690.283970 -1699.766886 -1564.930890
86719    gdb_86720               OC1CC(C=O)N2CC12       2.96267    1.290460    1.069800   2.2356   71.09 -0.2451 -0.0282  0.2169  1141.0230  0.147589 -439.065017 -439.056724 -439.055780 -439.098345  31.104 -1737.515318 -1748.309100 -1758.385012 -1615.295390
86720    gdb_86721               OC1CN(C=O)C2CC12       3.09411    1.255360    0.980070   3.1528   73.86 -0.2300  0.0299  0.2599  1190.3548  0.148528 -439.096713 -439.088452 -439.087508 -439.130147  31.010 -1757.404843 -1768.218706 -1778.294618 -1635.251431
86721    gdb_86722                CC1=CC(CC1O)C=O       3.15375    1.019750    0.834780   2.1388   79.82 -0.2449 -0.0281  0.2167  1380.0941  0.157878 -423.051806 -423.042461 -423.041517 -423.086827  33.912 -1877.829468 -1888.852291 -1899.521199 -1750.294538
86722    gdb_86723                CC1=CN(CC1O)C=O       2.98019    1.132190    0.894970   2.3654   79.83 -0.2174 -0.0092  0.2082  1300.7710  0.147404 -439.124240 -439.115206 -439.114261 -439.158305  32.832 -1774.678283 -1785.007081 -1795.082366 -1652.920829
86723    gdb_86724                CC1CC(C=O)C=C1C       3.05657    1.007160    0.819670   3.4258   86.97 -0.2355 -0.0212  0.2143  1445.2730  0.181228 -387.126575 -387.116991 -387.116047 -387.161512  35.232 -2061.080921 -2073.731502 -2085.586402 -1920.378343
86724    gdb_86725                CC1CN(C=O)C=C1C       3.07697    1.098520    0.845140   4.1979   87.32 -0.2034  0.0026  0.2060  1384.2268  0.170730 -403.198085 -403.188704 -403.187760 -403.232672  34.162 -1957.349918 -1969.238704 -1980.500608 -1822.805086
86725    gdb_86726                CC1OC(C=O)C=C1C       2.57727    1.335160    1.113300   3.2908   79.10 -0.2284 -0.0263  0.2021  1181.7816  0.156792 -423.047468 -423.038128 -423.037184 -423.081861  33.782 -1875.107334 -1886.133294 -1896.802202 -1747.178329
86726    gdb_86727                NC1=NC(CC1O)C=O       2.85378    1.233930    1.000310   3.5559   70.58 -0.2278 -0.0196  0.2083  1187.2962  0.136155 -455.170548 -455.161828 -455.160884 -455.204529  32.366 -1655.132799 -1664.769454 -1674.252370 -1539.700008
86727    gdb_86728              CC(=O)C1CC(O)C=C1       2.90008    1.317460    1.137600   4.0761   76.92 -0.2440 -0.0321  0.2119  1151.0339  0.159098 -423.059924 -423.051224 -423.050280 -423.093535  32.892 -1882.923586 -1894.351152 -1905.020060 -1754.503869
86728    gdb_86729              CC(=O)N1CC(O)C=C1       3.57251    1.081700    0.898220   3.4097   77.96 -0.2204 -0.0117  0.2087  1294.8472  0.147317 -439.126558 -439.117571 -439.116627 -439.160737  32.902 -1776.132849 -1786.491140 -1796.567052 -1654.446931
86729    gdb_86730              CC1CC(C=C1)C(C)=O       3.59277    1.036870    0.922830   2.2879   85.04 -0.2275 -0.0135  0.2140  1366.2894  0.181439 -387.131031 -387.121455 -387.120511 -387.166483  35.047 -2063.877101 -2076.532703 -2088.387603 -1923.497690
86730    gdb_86731              CC1CC(C=C1)C(N)=O       3.65897    1.044990    0.938750   3.1299   81.25 -0.2278  0.0118  0.2396  1322.4662  0.171099 -403.202539 -403.193014 -403.192070 -403.237880  34.794 -1960.144843 -1971.943267 -1983.205171 -1826.073153
86731    gdb_86732              CC1CN(C=C1)C(C)=O       3.58183    1.069810    0.878570   3.1712   85.38 -0.2056  0.0019  0.2074  1363.7304  0.170725 -403.201436 -403.192071 -403.191127 -403.236356  34.182 -1959.452701 -1971.351526 -1982.613430 -1825.116829
86732    gdb_86733              CC1CN(C=C1)C(N)=O       3.80134    1.060570    0.864680   3.1794   81.13 -0.2025  0.0112  0.2137  1344.3532  0.160445 -419.262546 -419.253535 -419.252591 -419.296785  33.575 -1849.195604 -1860.427388 -1871.096296 -1720.809773
86733    gdb_86734              CC1CN(C=N1)C(C)=O       3.70726    1.075960    0.887860   1.1214   80.12 -0.2381 -0.0162  0.2219  1334.0841  0.159506 -419.264524 -419.255369 -419.254425 -419.299100  32.938 -1850.436817 -1861.578240 -1872.247148 -1722.262456
86734    gdb_86735              CC1CN(C=N1)C(N)=O       3.88827    1.073870    0.882510   1.9061   75.94 -0.2348 -0.0042  0.2306  1307.6331  0.149177 -435.326501 -435.317672 -435.316728 -435.360603  32.375 -1740.723771 -1751.180581 -1761.256493 -1618.629345
86735    gdb_86736      CC1[NH2+]C(C=C1)C([O-])=O       3.78019    1.074390    0.940630   5.5102   73.73 -0.2356 -0.0030  0.2326  1265.5824  0.148695 -439.129606 -439.121259 -439.120315 -439.163222  31.264 -1778.045496 -1788.805393 -1798.881305 -1656.006291
86736    gdb_86737              CC1OC(C=C1)C(C)=O       3.75419    1.074140    0.970120   3.0366   78.52 -0.2245 -0.0189  0.2055  1296.0730  0.156965 -423.051503 -423.042169 -423.041224 -423.086365  33.718 -1877.639332 -1888.669058 -1899.337339 -1750.004629
86737    gdb_86738              CC1OC(C=C1)C(N)=O       3.70919    1.112520    0.952200   3.2710   74.12 -0.2268  0.0056  0.2324  1254.6858  0.147266 -439.130321 -439.121424 -439.120480 -439.164402  33.026 -1778.494165 -1788.908932 -1798.984844 -1656.746752
86738    gdb_86739       CN1CC([NH+]=C1)C([O-])=O       3.29665    1.218100    1.031690  10.2340   73.91 -0.1987 -0.0510  0.1478  1172.3359  0.135894 -455.167967 -455.159411 -455.158467 -455.201993  30.407 -1653.513198 -1663.252765 -1672.735681 -1538.108645
86739    gdb_86740              NC(=O)C1CC(O)C=C1       2.91330    1.356160    1.165500   5.2496   73.33 -0.2394 -0.0010  0.2384  1102.0424  0.149067 -439.133223 -439.124761 -439.123816 -439.166448  32.340 -1780.315197 -1791.002930 -1801.078214 -1658.030635
86740    gdb_86741              NC(=O)N1CC(O)C=C1       3.68017    1.088200    0.900090   3.7743   73.79 -0.2165 -0.0019  0.2146  1262.0791  0.136971 -455.187809 -455.179092 -455.178148 -455.221825  32.324 -1665.964231 -1675.602770 -1685.085686 -1550.553404
86741    gdb_86742      [NH3+]C1CC(C=C1)C([O-])=O       3.14370    0.683460    0.652080   1.3825   71.90 -0.2160 -0.0120  0.2040  1771.0773  0.140637 -439.142188 -439.129183 -439.128238 -439.187046  39.169 -1785.940815 -1793.777775 -1803.853059 -1670.956066
86742    gdb_86743               CC1CC(C=C1)C1CC1       4.11636    0.925510    0.816760   0.1772   92.23 -0.2348  0.0277  0.2625  1502.9017  0.206826 -351.159279 -351.150271 -351.149327 -351.193402  34.892 -2217.936208 -2232.725968 -2245.766860 -2063.607900
86743    gdb_86744               CC1CC(C=C1)C1CO1       4.25362    0.980830    0.908590   1.6517   84.10 -0.2405  0.0220  0.2624  1367.2513  0.183009 -387.079845 -387.071095 -387.070151 -387.114081  33.006 -2031.757425 -2044.931349 -2056.786249 -1890.614964
86744    gdb_86745               CC1CC(C=C1)N1CC1       4.08861    0.972690    0.859080   0.9886   89.14 -0.2279  0.0237  0.2516  1428.7336  0.194906 -367.193728 -367.184892 -367.183948 -367.227728  33.901 -2090.949094 -2104.957605 -2117.405501 -1942.920976
86745    gdb_86746               CC1OC(C=C1)C1CC1       3.44101    1.149010    1.013920   1.3836   84.14 -0.2328  0.0178  0.2506  1275.0318  0.182566 -387.085400 -387.076674 -387.075730 -387.119219  33.394 -2035.243238 -2048.432222 -2060.287122 -1893.839105
86746    gdb_86747               CC1OC(C=C1)C1CN1       3.46049    1.164720    1.025100   2.9083   80.28 -0.2340  0.0096  0.2436  1239.6756  0.171656 -403.126640 -403.118108 -403.117164 -403.160243  32.298 -1912.517538 -1924.939078 -1936.200982 -1777.355237
86747    gdb_86748               CC1OC(C=C1)C1CO1       4.43053    0.977490    0.856580   1.4180   78.28 -0.2374  0.0100  0.2473  1370.8996  0.158441 -423.007168 -422.998591 -422.997647 -423.041117  31.802 -1849.818721 -1861.323471 -1871.992379 -1721.611102
86748    gdb_86749               OC1CC(C=C1)C1CC1       4.15378    0.917530    0.819420   1.7393   84.64 -0.2466  0.0118  0.2583  1447.2114  0.183499 -387.084379 -387.075679 -387.074735 -387.118240  33.593 -2034.602551 -2047.807851 -2059.662751 -1893.224773
86749    gdb_86750               OC1CC(C=C1)C1CO1       4.35320    0.981650    0.911840   2.6027   76.62 -0.2528  0.0060  0.2588  1307.8312  0.159605 -423.004653 -422.996191 -422.995247 -423.038639  31.746 -1848.240536 -1859.817449 -1870.486357 -1720.056135
86750    gdb_86751               OC1CC(C=C1)N1CC1       4.22247    0.969810    0.858960   2.1010   81.64 -0.2348  0.0080  0.2429  1373.3611  0.171553 -403.118371 -403.109855 -403.108911 -403.151994  32.617 -1907.328666 -1919.760247 -1931.022151 -1772.178915
86751    gdb_86752                CC1=CC(CC1O)C#C       3.13149    1.084410    0.877870   1.0345   84.39 -0.2452  0.0099  0.2551  1341.8758  0.157820 -385.871764 -385.862401 -385.861456 -385.905903  35.220 -1901.527345 -1912.539500 -1923.207781 -1773.694977
86752    gdb_86753                CC1=CC(CC1O)C#N       3.09390    1.099700    0.882460   4.9102   79.05 -0.2625 -0.0036  0.2589  1310.2738  0.147334 -401.979037 -401.969926 -401.968982 -402.013214  33.224 -1820.237947 -1830.519054 -1840.594966 -1698.806798
86753    gdb_86754                CC1CC(C=C1C)C#C       3.03053    1.082600    0.871210   1.1631   91.73 -0.2344  0.0228  0.2572  1394.2649  0.181229 -349.946226 -349.936585 -349.935641 -349.980541  36.509 -2084.586153 -2097.201594 -2109.056494 -1943.749288
86754    gdb_86755                CC1CC(C=C1C)C#N       2.80883    1.148180    0.931970   4.4173   85.80 -0.2531  0.0046  0.2577  1320.5507  0.171155 -366.055754 -366.046552 -366.045608 -366.089857  34.280 -2004.711787 -2016.713525 -2027.975429 -1870.119265
86755    gdb_86756                CC1NC(C=C1C)C#N       2.89439    1.171450    0.946390   3.7600   82.83 -0.2381  0.0006  0.2387  1286.9116  0.159491 -382.095162 -382.086027 -382.085083 -382.129092  33.885 -1880.836491 -1891.991091 -1902.659999 -1752.512783
86756    gdb_86757                CC1OC(C=C1C)C#C       2.97446    1.173050    0.936770   1.9742   84.65 -0.2405  0.0135  0.2540  1301.7006  0.156868 -385.867489 -385.858065 -385.857121 -385.901761  35.039 -1898.844744 -1909.818621 -1920.487529 -1771.095834
86757    gdb_86758                CC1OC(C=C1C)C#N       2.97235    1.181610    0.942550   4.9311   79.16 -0.2598 -0.0057  0.2542  1270.6046  0.146606 -401.974887 -401.965829 -401.964885 -402.008927  32.982 -1817.633784 -1827.948150 -1838.024062 -1696.116666
86758    gdb_86759                CN1CC(N=C1N)C#N       3.26101    1.159380    0.939020   6.5682   75.40 -0.2255  0.0292  0.2547  1238.9436  0.137713 -414.215991 -414.207178 -414.206234 -414.249884  31.947 -1659.449433 -1669.027730 -1678.510646 -1543.857255
86759    gdb_86760                NC1=NC(CC1O)C#C       2.98109    1.211760    1.004020   3.0699   76.03 -0.2306  0.0235  0.2541  1198.0038  0.136061 -417.987688 -417.978888 -417.977944 -418.021052  33.679 -1677.062356 -1686.649438 -1696.132354 -1561.498416
86760    gdb_86761                NC1=NC(CC1O)C#N       3.00431    1.217990    1.005400   5.5174   70.91 -0.2479  0.0078  0.2557  1170.2421  0.125787 -434.096706 -434.088273 -434.087329 -434.129879  31.602 -1596.867960 -1605.796159 -1614.686079 -1487.561540
86761    gdb_86762                CC1CC(CC#C)C1=O       3.70160    0.951600    0.813840   2.9524   82.25 -0.2354 -0.0190  0.2165  1434.7645  0.156485 -385.870070 -385.860378 -385.859434 -385.905258  35.158 -1900.464345 -1911.270050 -1921.938958 -1773.290233
86762    gdb_86763                CC1CC(CC#N)C1=O       3.75886    0.948250    0.813310   5.9328   77.17 -0.2520 -0.0322  0.2198  1407.3624  0.146303 -401.977802 -401.968495 -401.967550 -402.012797  33.036 -1819.462973 -1829.621089 -1839.696373 -1698.545126
86763    gdb_86764                CC1CN(CC#C)C1=O       2.75230    1.072930    0.926180   3.2937   79.56 -0.2472  0.0243  0.2715  1330.6748  0.145981 -401.937482 -401.927969 -401.927025 -401.972795  33.794 -1794.161810 -1804.190659 -1814.266571 -1673.443511
86764    gdb_86765                CC1CN(CC#N)C1=O       2.76996    1.072540    0.932020   3.7332   74.78 -0.2638  0.0054  0.2692  1301.7893  0.135647 -418.043387 -418.034235 -418.033291 -418.078516  31.764 -1712.013979 -1721.380179 -1730.863095 -1597.557593
86765    gdb_86766                CC1NC(CC#C)C1=O       3.32369    0.950370    0.802430   2.3334   79.44 -0.2432 -0.0302  0.2130  1434.2960  0.145057 -401.912232 -401.902698 -401.901754 -401.947297  34.482 -1778.317208 -1788.332879 -1798.408791 -1657.443287
86766    gdb_86767                CC1NC(CC#N)C1=O       3.33217    0.950910    0.803860   3.2806   74.37 -0.2606 -0.0443  0.2164  1403.4034  0.134822 -418.020292 -418.011132 -418.010188 -418.055209  32.374 -1697.521659 -1706.882838 -1716.365754 -1582.932241
86767    gdb_86768                CC1OC(CC#C)C1=O       3.15332    1.000590    0.844240   0.8235   75.76 -0.2531 -0.0382  0.2149  1372.6444  0.132315 -421.792423 -421.782984 -421.782039 -421.827548  33.594 -1715.406921 -1724.593652 -1734.075941 -1601.308214
86768    gdb_86769                CC1OC(CC#N)C1=O       3.17232    0.997640    0.842540   3.5383   70.67 -0.2736 -0.0528  0.2208  1346.2166  0.122056 -437.899214 -437.890142 -437.889198 -437.934209  31.505 -1633.815063 -1642.342910 -1651.232830 -1526.012154
86769    gdb_86770                CN1CC(CC#C)C1=O       3.69937    0.992750    0.826920   3.8365   80.23 -0.2427  0.0326  0.2753  1390.4609  0.145922 -401.936749 -401.927131 -401.926187 -401.971936  33.852 -1793.701846 -1803.664806 -1813.740718 -1672.904481
86770    gdb_86771                CN1CC(CC#N)C1=O       3.75659    0.985720    0.824310   6.9979   75.21 -0.2567  0.0183  0.2750  1366.5935  0.135706 -418.043935 -418.034692 -418.033747 -418.078946  31.761 -1712.357854 -1721.666950 -1731.149239 -1597.827422
86771    gdb_86772                OC1CC(CC#C)C1=O       3.92783    0.944770    0.815080   2.1794   74.84 -0.2495 -0.0305  0.2190  1376.5031  0.133044 -421.791606 -421.782222 -421.781278 -421.826372  33.853 -1714.894246 -1724.115490 -1733.598407 -1600.570264
86772    gdb_86773                OC1CC(CC#N)C1=O       3.98330    0.941830    0.814640   4.3914   69.84 -0.2661 -0.0439  0.2222  1348.8921  0.122791 -437.898807 -437.889781 -437.888837 -437.933449  31.775 -1633.559667 -1642.116379 -1651.006299 -1525.535247
86773    gdb_86774                OC1CN(CC#C)C1=N       2.65898    1.117490    1.039060   2.6780   75.94 -0.2365  0.0161  0.2527  1233.1022  0.134330 -417.950914 -417.941510 -417.940566 -417.986161  33.574 -1653.986340 -1663.194407 -1672.677323 -1539.603999
86774    gdb_86775                OC1CN(CC#C)C1=O       2.82130    1.078400    0.931250   2.3433   72.41 -0.2477  0.0125  0.2601  1277.6823  0.122341 -437.856843 -437.847532 -437.846588 -437.892021  32.580 -1607.226879 -1615.604752 -1624.494672 -1499.538805
86775    gdb_86776                OC1CN(CC#N)C1=N       2.70348    1.109610    1.034130   3.7629   71.34 -0.2540 -0.0016  0.2524  1212.6394  0.123798 -434.056233 -434.047117 -434.046173 -434.091456  31.667 -1571.470789 -1579.970398 -1588.860318 -1463.450762
86776    gdb_86777                OC1CN(CC#N)C1=O       2.85192    1.072420    0.929420   3.7301   67.72 -0.2618 -0.0049  0.2569  1254.7989  0.111918 -453.961982 -453.953018 -453.952074 -453.997013  30.591 -1524.598376 -1532.304814 -1540.601738 -1423.195432
86777    gdb_86778                 CC1C(O)CC1CC#C       2.76588    1.051650    0.942940   1.4031   84.40 -0.2521  0.0609  0.3130  1352.0229  0.180441 -387.046422 -387.036513 -387.035569 -387.081087  37.347 -2010.784192 -2023.230833 -2035.085733 -1869.910932
86778    gdb_86779                 CC1C(O)CC1CC#N       2.75827    1.059430    0.952030   4.0956   79.25 -0.2703  0.0417  0.3121  1317.2178  0.170354 -403.156074 -403.146590 -403.145646 -403.190505  35.137 -1930.987638 -1942.811790 -1954.073694 -1796.344914
86779    gdb_86780                 CC1C(O)CN1CC#C       3.60339    0.945950    0.813610   1.0851   81.56 -0.2136  0.0463  0.2599  1426.8305  0.168334 -403.079368 -403.069444 -403.068500 -403.114292  36.621 -1882.853932 -1894.401980 -1905.663884 -1748.520571
86780    gdb_86781                 CC1C(O)CN1CC#N       3.65808    0.939810    0.810330   3.9579   76.49 -0.2329  0.0257  0.2586  1401.5311  0.158121 -419.187486 -419.177932 -419.176988 -419.222250  34.520 -1802.094779 -1812.985825 -1823.654733 -1674.038390
86781    gdb_86782                 CC1CC(CC#C)C1C       3.31430    0.905330    0.781070   0.8918   91.70 -0.2536  0.0596  0.3131  1545.3053  0.203978 -351.120716 -351.110529 -351.109584 -351.155818  38.621 -2193.737579 -2207.787505 -2220.827770 -2040.023601
86782    gdb_86783                 CC1CC(CC#C)C1O       2.80656    1.010710    0.898190   1.2489   83.81 -0.2501  0.0450  0.2951  1391.1405  0.180646 -387.046018 -387.036094 -387.035150 -387.080974  37.261 -2010.530678 -2022.967907 -2034.822807 -1869.840023
86783    gdb_86784                 CC1CC(CC#N)C1C       3.33360    0.903950    0.781640   4.2801   86.56 -0.2945  0.0394  0.3339  1515.0530  0.193843 -367.230018 -367.220219 -367.219275 -367.264941  36.465 -2113.721396 -2127.125616 -2139.573512 -1966.272469
86784    gdb_86785                 CC1CC(CC#N)C1O       3.39665    0.921480    0.802490   3.7447   79.58 -0.2715  0.0359  0.3074  1451.5073  0.170026 -403.156165 -403.146455 -403.145511 -403.191303  35.377 -1931.044741 -1942.727076 -1953.988980 -1796.845666
86785    gdb_86786                 CC1CC(CC#N)N1C       3.20891    0.997350    0.840300   4.1892   84.26 -0.2260  0.0346  0.2606  1422.0163  0.181590 -383.274807 -383.264981 -383.264037 -383.309850  35.783 -1993.222725 -2005.720822 -2017.575722 -1852.226473
86786    gdb_86787                 CC1CN(CC#N)C1C       3.14466    1.052850    0.865770   4.2243   83.77 -0.2359  0.0240  0.2598  1381.1159  0.181765 -383.266960 -383.257263 -383.256319 -383.301712  35.572 -1988.298662 -2000.877707 -2012.732607 -1847.119805
86787    gdb_86788                 CC1NC(CC#N)C1O       3.40705    0.953080    0.823830   3.6095   76.68 -0.2492  0.0357  0.2850  1407.5978  0.159003 -419.201585 -419.192143 -419.191199 -419.236490  34.349 -1810.942028 -1821.903356 -1832.572264 -1682.974118
86788    gdb_86789                 CC1OC(CC#C)C1C       3.08428    0.986900    0.844840   2.2445   84.87 -0.2410  0.0561  0.2971  1442.4589  0.179895 -387.047540 -387.037456 -387.036511 -387.083214  37.070 -2011.485747 -2023.822574 -2035.676847 -1871.245643
86789    gdb_86790                 CC1OC(CC#C)C1O       3.12331    1.001490    0.867400   1.0646   77.67 -0.2489  0.0398  0.2887  1379.8560  0.156330 -422.973288 -422.963430 -422.962486 -423.009125  35.779 -1828.558716 -1839.259627 -1849.928535 -1701.535834
86790    gdb_86791                 CC1OC(CC#N)C1C       3.07326    0.990590    0.849560   5.6288   79.69 -0.2594  0.0350  0.2944  1409.4411  0.169747 -403.155909 -403.146216 -403.145272 -403.191430  34.921 -1930.884099 -1942.577101 -1953.839005 -1796.925360
86791    gdb_86792                 CC1OC(CC#N)C1O       3.12752    1.004970    0.871040   4.6815   72.63 -0.2704  0.0260  0.2964  1347.9698  0.146013 -439.081304 -439.071788 -439.070844 -439.117000  33.728 -1747.735557 -1757.761896 -1767.837808 -1627.001570
86792    gdb_86793                 OC1CC(CC#C)C1O       3.58481    0.926660    0.813290   1.3200   77.06 -0.2504  0.0487  0.2991  1413.4477  0.157227 -422.975550 -422.965905 -422.964961 -423.010458  35.775 -1829.978141 -1840.812712 -1851.481620 -1702.372304
86793    gdb_86794                 OC1CC(CC#N)C1O       3.60502    0.926450    0.815240   4.4211   72.06 -0.2637  0.0338  0.2975  1382.2504  0.146977 -439.084645 -439.075353 -439.074408 -439.119450  33.680 -1749.832064 -1759.998965 -1770.074250 -1628.538967
86794    gdb_86795                CC1CC(CC#C)C=C1       4.77535    0.822860    0.747360   0.8141   90.95 -0.2381  0.0232  0.2613  1563.7207  0.181730 -349.940831 -349.931478 -349.930534 -349.975293  35.515 -2081.200742 -2093.996905 -2105.851806 -1940.456121
86795    gdb_86796                CC1CC(CC#N)C=C1       4.78138    0.823390    0.748600   4.2460   85.64 -0.2524  0.0103  0.2627  1531.4582  0.171553 -366.049739 -366.040758 -366.039813 -366.084073  33.384 -2000.937321 -2013.077737 -2024.339014 -1866.489752
86796    gdb_86797                CC1CN(CC#N)C=N1       3.03463    1.089950    0.967960   3.4382   77.68 -0.2323  0.0045  0.2368  1274.8986  0.148708 -398.151109 -398.142345 -398.141401 -398.185422  31.535 -1767.339565 -1777.837791 -1787.913703 -1645.633567
86797    gdb_86798                CC1OC(CC#C)C=C1       3.24580    1.051070    0.876660   2.0037   83.73 -0.2339  0.0095  0.2434  1358.2171  0.157309 -385.864614 -385.855456 -385.854511 -385.899088  34.153 -1897.040656 -1908.181450 -1918.849731 -1769.418503
86798    gdb_86799                CC1OC(CC#N)C=C1       3.23552    1.062250    0.883230   5.4189   78.58 -0.2516 -0.0041  0.2475  1322.7656  0.147138 -401.973315 -401.964541 -401.963597 -402.007612  32.012 -1816.647340 -1827.139918 -1837.215830 -1695.291492
86799    gdb_86800                OC1CC(CC#C)C=C1       4.80154    0.825760    0.752090   1.0282   83.24 -0.2476  0.0097  0.2573  1498.5688  0.158434 -385.865299 -385.856260 -385.855316 -385.899595  34.170 -1897.470499 -1908.685968 -1919.354876 -1769.736650
86800    gdb_86801                OC1CC(CC#N)C=C1       4.81836    0.825870    0.752640   2.6301   78.05 -0.2628 -0.0034  0.2594  1467.3225  0.148195 -401.973631 -401.964951 -401.964006 -402.007821  32.077 -1816.845633 -1827.397197 -1837.472481 -1695.422641
86801    gdb_86802               CC(=O)CC1CC(O)C1       4.33547    0.726280    0.694160   2.7181   79.63 -0.2415 -0.0086  0.2329  1684.6040  0.179894 -424.238204 -424.228048 -424.227104 -424.274863  36.458 -1994.453270 -2006.744289 -2018.599189 -1854.575239
86802    gdb_86803               CC(=O)CN1CC(C1)O       3.78892    0.829680    0.775790   1.7350   76.39 -0.2321 -0.0153  0.2168  1508.8103  0.168494 -440.269421 -440.259586 -440.258641 -440.305436  35.178 -1865.438047 -1877.041316 -1888.302593 -1731.533274
86803    gdb_86804               CC(=O)NC1CC(O)C1       4.90014    0.698670    0.680490   2.7952   78.32 -0.2419  0.0353  0.2772  1699.2822  0.169578 -440.309342 -440.299295 -440.298351 -440.346408  35.787 -1890.488834 -1901.959071 -1913.220975 -1757.243573
86804    gdb_86805               CC(=O)OC1CC(O)C1       4.59640    0.775130    0.736470   2.2860   72.70 -0.2639  0.0140  0.2779  1569.4343  0.157093 -460.189327 -460.179649 -460.178705 -460.225546  34.393 -1827.449280 -1838.262515 -1848.931423 -1700.410083
86805    gdb_86806               CC1CC(C1)NC(C)=O       4.30807    0.748350    0.715860   3.4780   85.25 -0.2405  0.0365  0.2770  1695.0227  0.193122 -404.383690 -404.373371 -404.372427 -404.421162  36.935 -2073.476106 -2086.553394 -2099.001290 -1927.370676
86806    gdb_86807               CC1CC(C1)NC(N)=O       4.36464    0.758640    0.722920   3.5317   80.94 -0.2381  0.0599  0.2980  1642.8351  0.182975 -420.445003 -420.435225 -420.434281 -420.480525  36.387 -1963.346394 -1975.873984 -1987.728884 -1822.394695
86807    gdb_86808               CC1CC(C1)OC(C)=O       4.46344    0.816510    0.754580   1.8767   79.97 -0.2643  0.0188  0.2831  1588.8738  0.180520 -424.263896 -424.253871 -424.252927 -424.300391  35.619 -2010.575232 -2022.948454 -2034.803354 -1870.594289
86808    gdb_86809               CC1CC(C1)OC(N)=O       4.53026    0.821640    0.760340   2.3081   76.15 -0.2641  0.0581  0.3222  1544.9332  0.170464 -440.328074 -440.318501 -440.317557 -440.363448  35.150 -1902.243333 -1914.011009 -1925.272913 -1767.936326
86809    gdb_86810               CC1CC(CC(C)=O)C1       4.27134    0.726250    0.692170   2.3748   86.93 -0.2405 -0.0074  0.2331  1752.4645  0.203392 -388.313770 -388.303354 -388.302410 -388.350608  37.663 -2178.204848 -2192.110448 -2205.151340 -2025.324203
86810    gdb_86811               CC1CC(CC(C)=O)O1       4.09965    0.786530    0.748230   1.6949   79.40 -0.2374 -0.0140  0.2233  1617.8831  0.179493 -424.241350 -424.231160 -424.230216 -424.278166  36.054 -1996.427414 -2008.697097 -2020.551997 -1856.647901
86811    gdb_86812               CC1CC(CC(N)=O)C1       4.18453    0.723740    0.714030   3.2388   83.32 -0.2424  0.0354  0.2778  1697.4864  0.193264 -404.384817 -404.374511 -404.373567 -404.421957  37.304 -2074.183309 -2087.268754 -2099.716650 -1927.869545
86812    gdb_86813               CC1CC(CC(N)=O)O1       4.21277    0.802840    0.755390   2.5626   75.88 -0.2383  0.0294  0.2676  1560.8951  0.169288 -440.312822 -440.302669 -440.301725 -440.349827  35.745 -1892.672566 -1904.076287 -1915.338191 -1759.389026
86813    gdb_86814       CC1CC(CC([O-])=O)[NH2+]1       3.75683    0.899590    0.797790   5.9590   76.17 -0.2495  0.0241  0.2736  1462.2327  0.171670 -440.312284 -440.303306 -440.302362 -440.346879  33.335 -1892.334966 -1904.476010 -1915.737914 -1757.539130
86814    gdb_86815               CC1CN(C1)CC(=O)C       3.71502    0.829660    0.776520   3.0151   83.74 -0.2215 -0.0095  0.2120  1567.5547  0.191930 -404.346324 -404.336133 -404.335188 -404.382615  36.506 -2050.028605 -2063.186214 -2075.633482 -1903.182086
86815    gdb_86816               CC1CN(C1)CC(=O)N       4.06243    0.828650    0.770990   3.9387   80.17 -0.2243  0.0382  0.2625  1540.4351  0.182287 -420.421961 -420.412201 -420.411257 -420.457286  35.798 -1948.887332 -1961.426217 -1973.281117 -1807.812013
86816    gdb_86817        CC1C[NH+](CC([O-])=O)C1       4.11490    0.834440    0.781210   5.5112   76.32 -0.2430  0.0210  0.2640  1508.1145  0.170780 -440.302072 -440.292932 -440.291988 -440.336823  33.433 -1885.926844 -1897.966231 -1909.228135 -1751.228899
86817    gdb_86818               CC(=O)NC1CN(C1)C       4.99295    0.713200    0.694610   3.8724   82.87 -0.2197  0.0320  0.2516  1715.1542  0.181326 -420.417844 -420.407647 -420.406702 -420.455580  35.867 -1946.303877 -1958.568541 -1970.422813 -1806.741483
86818    gdb_86819               CN1CC(C1)NC(=O)N       5.13120    0.719800    0.701400   4.0384   78.56 -0.2173  0.0561  0.2734  1665.1985  0.171180 -436.479312 -436.469669 -436.468725 -436.514665  35.333 -1836.271429 -1847.994552 -1859.256456 -1701.591055
86819    gdb_86820               CC(=O)OC1CN(C1)C       4.53885    0.814130    0.768250   2.1591   77.30 -0.2186  0.0133  0.2318  1558.5701  0.168908 -440.297003 -440.287167 -440.286223 -440.333143  34.493 -1882.746001 -1894.348642 -1905.610546 -1748.919666
86820    gdb_86821               CN1CC(C1)OC(=O)N       4.66931    0.819570    0.773220   2.8092   73.48 -0.2158  0.0533  0.2691  1515.1880  0.158735 -456.361351 -456.351921 -456.350977 -456.396477  34.091 -1774.520778 -1785.489008 -1796.157916 -1646.435524
86821    gdb_86822        C[NH+]1CC(CC([O-])=O)C1       5.43707    0.740230    0.677270   5.0636   76.12 -0.2365  0.0177  0.2542  1655.2043  0.172001 -440.321808 -440.312688 -440.311744 -440.356431  32.983 -1898.311361 -1910.363299 -1921.625203 -1763.533096
86822    gdb_86823               NC(=O)CC1CC(O)C1       4.24980    0.723590    0.716070   2.9231   76.02 -0.2433  0.0343  0.2776  1629.7719  0.169562 -440.309517 -440.299273 -440.298329 -440.347370  36.177 -1890.598648 -1901.945266 -1913.207170 -1757.847237
86823    gdb_86824               C1C(CN1CC(=O)N)O       4.16623    0.825580    0.768240   2.5427   72.83 -0.2337  0.0320  0.2657  1484.5127  0.158738 -456.344614 -456.335158 -456.334214 -456.379735  34.576 -1764.018160 -1774.970075 -1785.638983 -1635.929768
86824    gdb_86825               NC(=O)NC1CC(O)C1       5.02983    0.704060    0.687230   3.1786   73.98 -0.2395  0.0591  0.2986  1649.9350  0.159377 -456.370660 -456.361131 -456.360187 -456.406028  35.265 -1780.362260 -1791.268366 -1801.937274 -1652.428862
86825    gdb_86826               NC(=O)OC1CC(O)C1       4.69366    0.783860    0.746400   2.2612   69.22 -0.2623  0.0562  0.3185  1521.7505  0.146797 -476.253277 -476.243954 -476.243009 -476.288614  34.037 -1718.974309 -1729.121130 -1739.196414 -1597.759023
86826    gdb_86827       [NH3+]C1CC(CC([O-])=O)C1       2.77297    1.196500    0.978150   6.7695   75.26 -0.2352  0.0424  0.2777  1251.7553  0.171808 -440.307297 -440.298480 -440.297536 -440.341845  33.250 -1889.205578 -1901.447651 -1912.709555 -1754.380250
86827    gdb_86828       [NH3+]C1CN(CC([O-])=O)C1       2.93273    1.212580    1.000910   6.5709   72.60 -0.2080  0.0378  0.2458  1212.4696  0.160124 -456.341324 -456.332637 -456.331693 -456.375132  32.501 -1761.953656 -1773.388125 -1784.057033 -1633.041344
86828    gdb_86829                CC1CC(CC1=O)C#C       2.62568    1.230180    1.045800   2.4716   80.68 -0.2390 -0.0178  0.2212  1227.2148  0.157995 -385.897869 -385.888845 -385.887900 -385.931797  34.088 -1917.908467 -1929.133348 -1939.801629 -1789.943695
86829    gdb_86830                CC1CC(CC1=O)C#N       2.67318    1.227420    1.034020   3.7653   75.62 -0.2543 -0.0324  0.2219  1207.1538  0.147690 -402.005288 -401.996601 -401.995657 -402.039111  32.033 -1836.710685 -1847.257857 -1857.333769 -1715.057398
86830    gdb_86831                CC1CC(NC1=O)C#C       2.84966    1.215030    1.009030   3.2994   77.99 -0.2429  0.0226  0.2655  1223.6987  0.147588 -401.967215 -401.958355 -401.957411 -402.000974  33.249 -1812.819535 -1823.258147 -1833.334059 -1691.126087
86831    gdb_86832                CC1CC(OC1=N)C#C       2.82694    1.251780    1.037300   2.7493   79.01 -0.2615  0.0229  0.2844  1205.9599  0.147245 -401.941121 -401.932393 -401.931449 -401.974687  32.902 -1796.445315 -1806.966759 -1817.042671 -1674.630758
86832    gdb_86833                CC1CC(OC1=N)C#N       2.85434    1.255290    1.034770   3.4962   73.92 -0.2818  0.0030  0.2848  1181.6221  0.136769 -418.045760 -418.037356 -418.036412 -418.079191  30.956 -1713.503058 -1723.338634 -1732.821550 -1597.981161
86833    gdb_86834                CC1CC(OC1=O)C#C       2.87045    1.250020    1.038040   4.0922   73.86 -0.2673  0.0089  0.2761  1187.5181  0.135052 -421.843045 -421.834442 -421.833498 -421.876568  31.950 -1747.172681 -1756.884010 -1766.366926 -1632.068705
86834    gdb_86835                CC1CC(OC1=O)C#N       2.89999    1.252330    1.034140   4.5201   68.86 -0.2861 -0.0093  0.2769  1164.1593  0.124573 -437.946858 -437.938577 -437.937633 -437.980250  30.016 -1663.712102 -1672.736309 -1681.626229 -1554.903296
86835    gdb_86836                CC1NC(CC1=O)C#C       2.66433    1.265590    1.070760   2.5254   77.60 -0.2415 -0.0210  0.2205  1190.4586  0.146634 -401.937515 -401.928607 -401.927662 -401.971350  33.442 -1794.182518 -1804.591010 -1814.666294 -1672.536761
86836    gdb_86837                CC1NC(CC1=O)C#N       2.70231    1.265550    1.063050   3.0884   72.62 -0.2581 -0.0359  0.2222  1168.7849  0.136239 -418.044100 -418.035521 -418.034577 -418.077777  31.475 -1712.461393 -1722.187155 -1731.670071 -1597.093864
86837    gdb_86838                CC1OC(CC1=O)C#C       2.70226    1.287520    1.077570   1.5131   73.92 -0.2449 -0.0282  0.2167  1167.6842  0.133706 -421.816172 -421.807348 -421.806404 -421.850092  32.622 -1730.309632 -1739.882282 -1749.365198 -1615.454777
86838    gdb_86839                CC1OC(CC1=O)C#N       2.75178    1.282160    1.064420   3.0210   69.01 -0.2624 -0.0441  0.2183  1149.2032  0.123282 -437.921201 -437.912699 -437.911755 -437.954965  30.673 -1647.612103 -1656.497631 -1665.387551 -1539.036731
86839    gdb_86840                CC1OC(OC1=N)C#C       2.90102    1.319150    1.074530   1.5964   71.86 -0.2718  0.0127  0.2845  1143.0759  0.122927 -437.863286 -437.854765 -437.853821 -437.896797  31.398 -1611.269920 -1620.143524 -1629.033444 -1502.535788
86840    gdb_86841                CC1OC(OC1=N)C#N       2.91508    1.325020    1.075570   2.6204   66.91 -0.2941 -0.0064  0.2876  1118.1831  0.112354 -453.965925 -453.957709 -453.956765 -453.999279  29.553 -1527.072644 -1535.248459 -1543.545383 -1424.617367
86841    gdb_86842                CC1OC(OC1=O)C#C       2.95710    1.313800    1.069690   2.7651   66.95 -0.2769 -0.0034  0.2735  1127.4339  0.110708 -457.763902 -457.755510 -457.754566 -457.797366  30.443 -1561.176504 -1569.242504 -1577.539428 -1459.150443
86842    gdb_86843                CC1OC(OC1=O)C#N       2.96983    1.319430    1.070620   3.2991   62.10 -0.2979 -0.0235  0.2744  1102.7808  0.100127 -473.865497 -473.857413 -473.856468 -473.898792  28.611 -1476.324109 -1483.694202 -1491.397503 -1380.569373
86843    gdb_86844                CN1CC(CC1=O)C#C       3.59618    1.066960    0.858810   3.1953   79.80 -0.2405  0.0282  0.2687  1324.0800  0.147495 -401.964967 -401.955978 -401.955034 -401.998824  32.949 -1811.408895 -1821.766559 -1831.842471 -1689.776943
86844    gdb_86845                CN1CC(CC1=O)C#N       3.58412    1.072140    0.861430   3.1106   74.60 -0.2557  0.0126  0.2683  1293.4396  0.137251 -418.071504 -418.062870 -418.061926 -418.105208  30.868 -1729.657650 -1739.348899 -1748.831815 -1614.307063
86845    gdb_86846                CN1CC(NC1=O)C#C       2.84950    1.268420    1.072730   3.6005   75.25 -0.2381  0.0276  0.2657  1168.0422  0.136534 -418.020097 -418.011333 -418.010389 -418.053737  32.075 -1697.399295 -1707.008968 -1716.491884 -1582.008547
86846    gdb_86847                CN1CC(NC1=O)C#N       2.86394    1.276410    1.075240   4.0707   70.24 -0.2541  0.0071  0.2612  1141.1582  0.126086 -434.125230 -434.116792 -434.115848 -434.158708  30.143 -1614.767027 -1623.692088 -1632.582008 -1505.651997
86847    gdb_86848                CN1CC(OC1=O)C#C       3.55711    1.150690    0.926680   4.7062   72.29 -0.2524  0.0123  0.2647  1233.0103  0.123794 -437.897082 -437.888424 -437.887480 -437.930799  31.023 -1632.477214 -1641.264850 -1650.154770 -1523.872349
86848    gdb_86849                CN1CC(OC1=O)C#N       3.52450    1.159670    0.932670   5.0656   67.13 -0.2692 -0.0104  0.2588  1202.5929  0.113357 -453.999804 -453.991448 -453.990504 -454.033488  29.077 -1548.332022 -1556.419985 -1564.716909 -1446.083823
86849    gdb_86850        [NH3+]C1CC([N-]C1=O)C#N       3.04424    1.210840    1.012010   6.6578   69.98 -0.2673  0.0031  0.2703  1168.4311  0.126805 -434.094162 -434.086116 -434.085172 -434.127025  30.298 -1595.271578 -1604.442622 -1613.332542 -1485.770630
86850    gdb_86851                NC1CC(OC1=N)C#N       2.87716    1.261510    1.038860   3.2786   70.18 -0.2589  0.0000  0.2589  1153.2874  0.125959 -434.088254 -434.079906 -434.078962 -434.121663  30.536 -1591.564254 -1600.545791 -1609.435711 -1482.405926
86851    gdb_86852                NC1CC(OC1=O)C#C       2.87984    1.260540    1.045940   3.0572   70.12 -0.2472  0.0045  0.2517  1156.7307  0.124310 -437.885137 -437.876635 -437.875690 -437.918553  31.483 -1624.981619 -1633.867146 -1642.756439 -1516.187873
86852    gdb_86853                NC1CC(OC1=O)C#N       2.90508    1.263140    1.041700   3.8053   65.19 -0.2620 -0.0137  0.2482  1133.9008  0.113759 -453.988525 -453.980324 -453.979379 -454.021838  29.600 -1541.254348 -1549.439575 -1557.735872 -1438.773343
86853    gdb_86854                OC1CC(CC1=O)C#C       3.35560    1.096160    0.900430   1.2798   74.78 -0.2431 -0.0341  0.2090  1264.1558  0.134688 -421.819113 -421.810404 -421.809459 -421.852941  32.669 -1732.155136 -1741.799949 -1751.282238 -1617.242550
86854    gdb_86855                OC1CC(CC1=O)C#N       3.32000    1.105860    0.909290   2.7196   69.52 -0.2586 -0.0481  0.2105  1229.9264  0.124462 -437.926225 -437.917894 -437.916950 -437.959736  30.590 -1650.764708 -1659.757540 -1668.647460 -1542.030576
86855    gdb_86856                OC1CC(NC1=N)C#N       3.00078    1.217960    1.016490   3.4621   70.91 -0.2604  0.0071  0.2675  1161.6861  0.125775 -434.092818 -434.084527 -434.083583 -434.126053  30.913 -1594.428205 -1603.445510 -1612.335430 -1485.160691
86856    gdb_86857                OC1CC(NC1=O)C#C       3.03745    1.205210    1.005060   3.3785   70.80 -0.2548  0.0160  0.2708  1175.6579  0.124200 -437.890529 -437.882082 -437.881138 -437.923857  31.766 -1628.365147 -1637.285188 -1646.175108 -1519.516181
86857    gdb_86858                OC1CC(OC1=N)C#C       2.99356    1.248680    1.041110   2.4022   71.85 -0.2700  0.0127  0.2827  1153.5918  0.123821 -437.864839 -437.856513 -437.855569 -437.897974  31.447 -1612.244441 -1621.240410 -1630.130330 -1503.274366
86858    gdb_86859                OC1CC(OC1=N)C#N       3.01834    1.252680    1.038110   2.7072   66.81 -0.2878 -0.0070  0.2809  1129.6520  0.113285 -453.968406 -453.960385 -453.959440 -454.001432  29.535 -1528.629494 -1536.927673 -1545.223970 -1425.968394
86859    gdb_86860                OC1CC(OC1=O)C#C       3.00723    1.254170    1.046140   3.1921   66.72 -0.2755 -0.0036  0.2719  1132.9306  0.111628 -457.764785 -457.756582 -457.755638 -457.797871  30.489 -1561.730594 -1569.915194 -1578.212118 -1459.467335
86860    gdb_86861                OC1CC(OC1=O)C#N       3.03126    1.257660    1.041860   2.9300   61.80 -0.2926 -0.0221  0.2705  1109.9578  0.101065 -473.867456 -473.859547 -473.858602 -473.900444  28.607 -1477.553399 -1485.033306 -1492.736607 -1381.606018
86861    gdb_86862                CC1CC(CC1=O)C=O       3.13405    1.026730    0.851010   1.8695   77.01 -0.2457 -0.0308  0.2150  1356.3494  0.157931 -423.075061 -423.065968 -423.065024 -423.109854  32.961 -1892.422189 -1903.603145 -1914.272053 -1764.744188
86862    gdb_86863                CC1CC(NC1=O)C=O       2.75037    1.276260    1.027860   4.4830   72.79 -0.2456 -0.0384  0.2071  1195.7012  0.147490 -439.146956 -439.138147 -439.137203 -439.181088  32.027 -1788.932778 -1799.402765 -1809.478677 -1667.217367
86863    gdb_86864                CC1CC(OC1=N)C=O       2.84019    1.237320    0.981900   1.5431   73.26 -0.2584 -0.0441  0.2143  1222.5329  0.146965 -439.121066 -439.112312 -439.111368 -439.155208  31.853 -1772.686570 -1783.191070 -1793.266982 -1650.977434
86864    gdb_86865                CC1CC(OC1=O)C=O       2.87300    1.235100    0.983900   2.3991   68.24 -0.2696 -0.0488  0.2208  1203.4221  0.134820 -459.023010 -459.014391 -459.013447 -459.057101  30.892 -1723.426486 -1733.127147 -1742.610063 -1608.422911
86865    gdb_86866                CC1CN(CC1=O)C=O       3.35885    1.100720    0.863930   3.8679   74.31 -0.2500 -0.0350  0.2151  1309.4988  0.147331 -439.143235 -439.134420 -439.133475 -439.177438  31.761 -1786.597817 -1797.064039 -1807.139324 -1664.926959
86866    gdb_86867                CC1NC(CC1=O)C=O       2.61523    1.301640    1.056230   2.2722   72.41 -0.2388 -0.0395  0.1993  1179.7144  0.146497 -439.118050 -439.109197 -439.108252 -439.152242  32.219 -1770.794002 -1781.236380 -1791.311664 -1649.116242
86867    gdb_86868                CC1OC(CC1=O)C=O       2.82088    1.254830    1.003050   2.3141   68.66 -0.2505 -0.0454  0.2051  1192.3897  0.133441 -458.996160 -458.987320 -458.986375 -459.030665  31.536 -1706.577869 -1716.139851 -1725.622140 -1591.834083
86868    gdb_86869                CC1OC(OC1=N)C=O       3.25200    1.177650    0.943180   1.3376   67.66 -0.2585 -0.0500  0.2085  1217.8384  0.122547 -475.041825 -475.033144 -475.032200 -475.076196  30.620 -1586.628896 -1595.401472 -1604.291392 -1478.178398
86869    gdb_86870                CC1OC(OC1=O)C=O       3.30807    1.171550    0.939310   2.4600   62.84 -0.2661 -0.0555  0.2106  1202.5394  0.110292 -494.942293 -494.933727 -494.932782 -494.976734  29.681 -1536.442609 -1544.398795 -1552.695092 -1434.773601
86870    gdb_86871                CN1CC(CC1=O)C=O       3.10933    1.104180    0.916070   2.9012   74.18 -0.2471 -0.0320  0.2151  1280.1170  0.147318 -439.141892 -439.132832 -439.131888 -439.176753  31.770 -1785.755072 -1796.067555 -1806.143467 -1664.497115
86871    gdb_86872                CN1CC(NC1=O)C=O       2.79768    1.324080    1.079390   4.9777   70.00 -0.2430 -0.0427  0.2003  1145.5889  0.136358 -455.200568 -455.191880 -455.190936 -455.234471  30.823 -1673.970619 -1683.627355 -1693.110271 -1558.488883
86872    gdb_86873                CN1CC(OC1=O)C=O       2.93553    1.277360    1.022050   3.1752   65.82 -0.2568 -0.0497  0.2072  1158.5461  0.123731 -475.078124 -475.069504 -475.068559 -475.112305  29.837 -1609.406845 -1618.217699 -1627.106992 -1500.837121
86873    gdb_86874                OC1CC(CC1=O)C=O       3.29994    1.060150    0.874800   0.8251   69.14 -0.2602 -0.0421  0.2181  1279.3439  0.134264 -458.997486 -458.988728 -458.987784 -459.032191  31.562 -1707.409946 -1717.023384 -1726.506300 -1592.791662
86874    gdb_86875                OC1CC(NC1=O)C=O       2.87384    1.268430    1.032570   3.7142   65.71 -0.2582 -0.0434  0.2147  1144.2389  0.124111 -475.070195 -475.061803 -475.060858 -475.103876  30.541 -1604.431326 -1613.385252 -1622.274545 -1495.547847
86875    gdb_86876                OC1CC(OC1=N)C=O       3.02491    1.229810    0.982510   2.1861   66.25 -0.2680 -0.0496  0.2184  1171.9960  0.123501 -475.044303 -475.035935 -475.034991 -475.078060  30.419 -1588.183863 -1597.152850 -1606.042770 -1479.348075
86876    gdb_86877                OC1CC(OC1=O)C=O       3.02350    1.236490    0.988590   1.4066   61.25 -0.2772 -0.0552  0.2220  1150.1935  0.111317 -494.944137 -494.935892 -494.934947 -494.977829  29.480 -1537.599735 -1545.757352 -1554.053649 -1435.460723
86877    gdb_86878                OC1CN(CC1=O)C=O       2.85157    1.238630    1.022330   3.6035   66.94 -0.2484 -0.0483  0.2000  1158.3403  0.123993 -475.061134 -475.052695 -475.051751 -475.095263  30.245 -1598.745467 -1607.669900 -1616.559820 -1490.143112
86878    gdb_86879                 CC1CC(CC1C)C#C       3.00517    1.060230    0.887130   0.9479   91.60 -0.2522  0.0541  0.3063  1408.0934  0.205327 -351.146399 -351.136563 -351.135619 -351.181059  37.795 -2209.853892 -2224.124074 -2237.164966 -2055.862556
86879    gdb_86880                 CC1CC(CC1C)C#N       2.99221    1.068040    0.891900   4.3985   86.10 -0.3055  0.0355  0.3410  1375.3146  0.195244 -367.255994 -367.246545 -367.245601 -367.290482  35.604 -2130.021570 -2143.645418 -2156.093314 -1982.299676
86880    gdb_86881                 CC1CC(CC1O)C#C       3.20268    1.061240    0.898330   1.3372   84.88 -0.2506  0.0540  0.3046  1354.6859  0.181931 -387.074520 -387.064973 -387.064029 -387.108979  36.447 -2028.415940 -2041.089739 -2052.944639 -1887.413413
86881    gdb_86882                 CC1CC(CC1O)C#N       3.19465    1.067590    0.903210   4.1993   79.51 -0.2822  0.0368  0.3190  1322.1242  0.171816 -403.183974 -403.174821 -403.173877 -403.218240  34.268 -1948.495139 -1960.526996 -1971.788900 -1813.748876
86882    gdb_86883                 CC1CC(NC1C)C#N       2.73098    1.195510    0.998240   3.2390   82.54 -0.2388  0.0324  0.2712  1277.1265  0.183893 -383.296647 -383.287380 -383.286436 -383.330910  35.026 -2006.927522 -2019.776396 -2031.631296 -1865.441812
86883    gdb_86884                 CC1CC(OC1C)C#C       2.98161    1.168080    0.952920   1.6028   84.52 -0.2497  0.0369  0.2866  1308.2919  0.181220 -387.070318 -387.060724 -387.059780 -387.105297  36.153 -2025.779147 -2038.423453 -2050.278353 -1885.102924
86884    gdb_86885                 CC1CC(OC1C)C#N       2.97569    1.177570    0.958770   4.4808   79.15 -0.2758  0.0167  0.2925  1277.1323  0.170999 -403.177733 -403.168506 -403.167562 -403.212453  34.076 -1944.578855 -1956.564277 -1967.826181 -1810.117481
86885    gdb_86886                 CC1NC(CC1O)C#N       2.89109    1.203350    0.995500   2.8579   75.66 -0.2460  0.0284  0.2745  1225.9515  0.160099 -419.221320 -419.212157 -419.211213 -419.255976  33.774 -1823.325918 -1834.462321 -1845.131229 -1695.201758
86886    gdb_86887                 CC1OC(CC1O)C#C       3.24631    1.132970    0.937620   2.7430   78.30 -0.2455  0.0369  0.2824  1279.0518  0.157480 -422.995491 -422.986156 -422.985212 -423.029813  34.968 -1842.491298 -1853.520396 -1864.189304 -1714.517740
86887    gdb_86888                 CC1OC(CC1O)C#N       3.23424    1.141720    0.943240   5.0503   72.93 -0.2710  0.0167  0.2876  1247.2444  0.147146 -439.102532 -439.093519 -439.092575 -439.136849  32.948 -1761.056318 -1771.398294 -1781.474206 -1639.456996
86888    gdb_86889                 CC1OC(OC1C)C#C       2.95567    1.257360    1.022860   1.5184   77.09 -0.2585  0.0348  0.2933  1222.3176  0.157270 -422.996699 -422.987443 -422.986499 -423.030975  34.498 -1843.249329 -1854.328001 -1864.996909 -1715.246906
86889    gdb_86890                 CC1OC(OC1C)C#N       2.94962    1.267300    1.029720   4.2514   71.97 -0.2866  0.0158  0.3023  1193.2836  0.146864 -439.102525 -439.093591 -439.092647 -439.136592  32.580 -1761.051925 -1771.443474 -1781.519386 -1639.295726
86890    gdb_86891                 OC1CC(CC1O)C#C       3.20709    1.081680    0.916130   1.1899   77.38 -0.2519  0.0495  0.3013  1290.6774  0.158091 -422.994061 -422.984672 -422.983728 -423.028468  35.383 -1841.593960 -1852.589173 -1863.258081 -1713.673741
86891    gdb_86892                 OC1CC(CC1O)C#N       3.21126    1.086540    0.920040   2.9508   72.18 -0.2747  0.0322  0.3069  1259.5370  0.147923 -439.103182 -439.094177 -439.093233 -439.137373  33.236 -1761.464199 -1771.811195 -1781.887107 -1639.785811
86892    gdb_86893                 CC1CC(CC1C)C=O       2.99558    1.000150    0.850570   3.0946   86.40 -0.2444 -0.0149  0.2295  1443.4116  0.205566 -388.325518 -388.315821 -388.314876 -388.360400  36.401 -2185.576824 -2199.933602 -2212.973867 -2031.468771
86893    gdb_86894                 CC1CC(CC1O)C=O       3.13588    0.998470    0.856090   2.4553   79.21 -0.2471 -0.0187  0.2283  1386.3894  0.181822 -424.250095 -424.240545 -424.239601 -424.284999  35.326 -2001.914980 -2014.586269 -2026.441169 -1860.935670
86894    gdb_86895                 CC1CC(OC1C)C=O       2.90843    1.154010    0.950400   2.1586   78.48 -0.2413 -0.0282  0.2131  1306.0010  0.181174 -424.251062 -424.241544 -424.240600 -424.286115  34.902 -2002.521781 -2015.213151 -2027.068051 -1861.635970
86895    gdb_86896                 CC1CN(CC1C)C=O       2.74257    1.141360    0.950200   4.3107   83.49 -0.2347  0.0314  0.2660  1333.1359  0.194997 -404.396660 -404.387194 -404.386249 -404.431215  35.202 -2081.614898 -2095.227451 -2107.674719 -1933.679024
86896    gdb_86897                 CC1CN(CC1O)C=O       3.27386    1.081160    0.914660   3.5032   76.57 -0.2430  0.0211  0.2641  1312.3491  0.171172 -440.322419 -440.313046 -440.312101 -440.357072  34.167 -1898.694769 -1910.587947 -1921.849224 -1763.935329
86897    gdb_86898                 CC1OC(CC1O)C=O       2.95095    1.188070    0.952570   1.2883   71.44 -0.2428 -0.0297  0.2131  1247.5441  0.157420 -460.174451 -460.165094 -460.164150 -460.209377  33.895 -1818.114456 -1829.129122 -1839.798030 -1690.263890
86898    gdb_86899                 CC1OC(OC1C)C=O       3.18759    1.122190    0.925270   4.0393   72.55 -0.2410 -0.0320  0.2091  1293.1842  0.157076 -460.176347 -460.167028 -460.166084 -460.211086  33.615 -1819.304213 -1830.342724 -1841.011632 -1691.336303
86899    gdb_86900                 OC1CC(CC1O)C=O       3.26247    0.999340    0.867310   1.2260   72.21 -0.2533 -0.0284  0.2248  1334.5053  0.158742 -460.178096 -460.169048 -460.168104 -460.212960  33.498 -1820.401726 -1831.610292 -1842.279200 -1692.512255
86900    gdb_86901                 OC1CN(CC1O)C=O       3.45073    1.077880    0.915080   1.7331   69.08 -0.2500  0.0151  0.2651  1258.5014  0.148128 -476.248278 -476.239437 -476.238493 -476.282918  32.342 -1715.837392 -1726.286672 -1736.362584 -1594.184732
86901    gdb_86902                CC1CC(C1)OC1CC1       4.79220    0.750250    0.734690   0.9668   87.07 -0.2392  0.0906  0.3298  1678.8876  0.204794 -388.260419 -388.250881 -388.249936 -388.295649  35.946 -2144.726616 -2159.183168 -2172.223432 -1990.836936
86902    gdb_86903                CC1CC(CC2CC2)C1       5.08965    0.664190    0.649890   0.1523   94.11 -0.2657  0.0898  0.3555  1874.5347  0.229124 -352.341464 -352.331674 -352.330730 -352.376900  37.316 -2331.916315 -2347.992468 -2362.219352 -2165.040964
86903    gdb_86904                CC1CC(CC2CC2)O1       4.44434    0.748530    0.727890   1.4378   87.00 -0.2385  0.0915  0.3301  1693.3060  0.205342 -388.270082 -388.260545 -388.259601 -388.305543  35.660 -2150.790235 -2165.247415 -2178.288307 -1997.045510
86904    gdb_86905                CC1CC(CC2CO2)C1       4.17936    0.767480    0.705700   1.6285   86.73 -0.2609  0.0902  0.3510  1688.8352  0.205251 -388.264309 -388.254801 -388.253857 -388.299494  35.542 -2147.167626 -2161.643003 -2174.683895 -1993.249708
86905    gdb_86906                CC1CC(CC2CO2)O1       4.56343    0.744510    0.721890   2.6251   79.45 -0.2474  0.0804  0.3278  1646.3079  0.181427 -424.192055 -424.182762 -424.181818 -424.227410  33.913 -1965.494357 -1978.326917 -1990.181817 -1824.798055
86906    gdb_86907                CC1CC(CN2CC2)C1       5.17249    0.692570    0.678350   0.9976   91.30 -0.2291  0.0887  0.3178  1792.5420  0.217436 -368.375183 -368.365601 -368.364657 -368.410334  36.199 -2204.471120 -2219.788615 -2233.422503 -2043.794303
86907    gdb_86908                CC1CC(CN2CC2)O1       4.22829    0.800700    0.765100   1.9491   83.09 -0.2355  0.0841  0.3196  1593.5846  0.193631 -404.301737 -404.292398 -404.291454 -404.336885  34.593 -2022.049861 -2035.742107 -2048.190004 -1874.486100
86908    gdb_86909                CN1CC(C1)OC2CC2       4.67605    0.799270    0.745130   0.7348   84.20 -0.2126  0.0833  0.2960  1611.5814  0.193181 -404.293540 -404.284181 -404.283237 -404.328595  34.819 -2016.906170 -2030.585866 -2043.033762 -1869.284050
86909    gdb_86910                OC1CC(C1)OC1CC1       4.25072    0.824920    0.772060   2.1222   79.46 -0.2381  0.0760  0.3140  1537.3725  0.181382 -424.183104 -424.173983 -424.173039 -424.217719  34.687 -1959.877524 -1972.818015 -1984.672915 -1818.716865
86910    gdb_86911                OC1CC(CC2CC2)C1       5.20971    0.663940    0.649000   1.3208   86.77 -0.2514  0.0784  0.3298  1806.1487  0.205609 -388.265944 -388.256411 -388.255466 -388.301169  36.131 -2148.193603 -2162.653293 -2175.693557 -1994.300786
86911    gdb_86912                OC1CC(CC2CO2)C1       4.27632    0.768570    0.705620   2.7258   79.48 -0.2525  0.0772  0.3298  1624.4433  0.181718 -424.188543 -424.179294 -424.178350 -424.223530  34.357 -1963.290546 -1976.150715 -1988.005615 -1822.363320
86912    gdb_86913                OC1CC(CN2CC2)C1       5.30840    0.691610    0.676680   2.2064   84.00 -0.2305  0.0781  0.3086  1726.8016  0.193926 -404.299580 -404.290262 -404.289318 -404.334503  35.007 -2020.696324 -2034.401748 -2046.849644 -1872.991373
86913    gdb_86914                OC1CN(CC2CN2)C1       4.45701    0.778720    0.744430   2.2926   80.22 -0.2248  0.0764  0.3011  1582.7178  0.183030 -420.340034 -420.330940 -420.329996 -420.374969  33.759 -1897.477402 -1910.434208 -1922.289108 -1756.157355
86914    gdb_86915                OC1CN(CC2CO2)C1       4.77503    0.764370    0.715740   0.5989   75.93 -0.2284  0.0743  0.3027  1580.3912  0.170225 -440.222247 -440.213260 -440.212316 -440.256891  33.080 -1835.835938 -1847.971334 -1859.233238 -1701.070850
86915    gdb_86916                CC1CC(CC=O)C1=O       3.84666    0.873430    0.760430   4.0797   77.23 -0.2455 -0.0297  0.2158  1498.4230  0.156609 -423.049190 -423.039536 -423.038592 -423.084829  33.926 -1876.187904 -1887.016827 -1897.685735 -1749.040775
86916    gdb_86917                CC1CC(NC=O)C1=O       3.73413    0.914620    0.799910   2.8033   75.65 -0.2485 -0.0294  0.2191  1437.1964  0.146304 -439.122880 -439.113490 -439.112546 -439.158338  33.097 -1773.824871 -1783.930276 -1794.006188 -1652.941537
86917    gdb_86918                CC1CC(OC=N)C1=O       3.71943    0.944770    0.824100   3.8732   75.90 -0.2415 -0.0388  0.2027  1417.6509  0.145492 -439.087728 -439.078247 -439.077303 -439.123143  33.147 -1751.766675 -1761.814976 -1771.890888 -1630.856358
86918    gdb_86919                CC1CC(OC=O)C1=O       3.76519    0.936350    0.819010   5.2175   71.11 -0.2552 -0.0454  0.2099  1396.8616  0.133183 -458.990334 -458.981003 -458.980059 -459.025749  32.181 -1702.922002 -1712.175877 -1721.658793 -1588.749249
86919    gdb_86920                CC1CN(CC=O)C1=O       3.15501    0.918920    0.806640   3.0506   75.43 -0.2477 -0.0372  0.2105  1445.3422  0.145649 -439.117082 -439.107557 -439.106613 -439.152878  32.787 -1770.186574 -1780.207265 -1790.283177 -1649.515338
86920    gdb_86921                CC1NC(CC=O)C1=O       3.38422    0.883480    0.761500   3.4247   74.96 -0.2436 -0.0365  0.2071  1484.3799  0.145005 -439.089131 -439.079560 -439.078616 -439.125104  33.286 -1752.647070 -1762.638896 -1772.714808 -1632.086903
86921    gdb_86922                CC1OC(CC=O)C1=O       3.20331    0.927120    0.794660   2.8469   71.14 -0.2514 -0.0434  0.2080  1425.7903  0.132274 -458.970225 -458.960745 -458.959801 -459.006237  32.423 -1690.303423 -1699.463799 -1708.946715 -1576.505293
86922    gdb_86923                CN1CC(CC=O)C1=O       3.90748    0.898320    0.768690   5.1305   75.22 -0.2459 -0.0224  0.2236  1459.4814  0.146045 -439.116396 -439.106822 -439.105878 -439.151995  32.652 -1769.756103 -1779.746046 -1789.821958 -1648.961248
86923    gdb_86924                CN1CC(NC=O)C1=O       3.54086    1.002260    0.827940   2.4036   72.38 -0.2549  0.0149  0.2698  1361.0917  0.135643 -455.188678 -455.179330 -455.178386 -455.224247  31.860 -1666.509537 -1675.752117 -1685.235033 -1552.073230
86924    gdb_86925                CN1CC(OC=N)C1=O       3.73702    0.978690    0.837680   3.8596   73.82 -0.2487  0.0107  0.2594  1374.9561  0.135159 -455.154350 -455.145016 -455.144071 -455.189562  31.769 -1644.968408 -1654.219773 -1663.702062 -1530.308081
86925    gdb_86926                CN1CC(OC=O)C1=O       3.76009    0.970560    0.833860   5.5492   69.04 -0.2622 -0.0021  0.2601  1353.9009  0.122763 -475.056534 -475.047311 -475.046367 -475.091858  30.848 -1595.858926 -1604.291392 -1613.181312 -1488.006444
86926    gdb_86927                OC1CC(CC=O)C1=O       4.11376    0.866210    0.758040   2.3677   69.95 -0.2522 -0.0411  0.2111  1440.9073  0.133006 -458.970120 -458.960692 -458.959748 -459.005535  32.723 -1690.237535 -1699.430541 -1708.913457 -1576.064782
86927    gdb_86928                OC1CC(NC=O)C1=O       3.98660    0.912980    0.800860   1.7875   68.36 -0.2570 -0.0423  0.2147  1374.3718  0.122802 -475.043579 -475.034509 -475.033565 -475.078555  31.806 -1587.729547 -1596.258022 -1605.147942 -1479.658692
86928    gdb_86929                OC1CC(OC=N)C1=O       4.02001    0.940030    0.819620   2.8376   68.61 -0.2499 -0.0496  0.2003  1360.2969  0.121936 -475.007609 -474.998389 -474.997444 -475.042666  31.933 -1565.158048 -1573.592397 -1582.481689 -1457.138021
86929    gdb_86930                OC1CC(OC=O)C1=O       4.04056    0.937910    0.818850   3.8005   63.81 -0.2636 -0.0566  0.2071  1333.8626  0.109707 -494.909943 -494.900932 -494.899988 -494.944734  30.935 -1516.142693 -1523.819638 -1532.116562 -1414.693313
86930    gdb_86931                OC1CN(CC=O)C1=N       3.16743    0.925250    0.806990   3.5472   73.23 -0.2272 -0.0309  0.1963  1410.1166  0.133766 -455.130157 -455.120525 -455.119580 -455.166645  32.817 -1629.787083 -1638.851450 -1648.333739 -1515.927457
86931    gdb_86932                OC1CN(CC=O)C1=O       3.19003    0.928810    0.814640   2.2454   68.17 -0.2510 -0.0408  0.2103  1384.5945  0.122054 -475.036188 -475.026880 -475.025936 -475.071882  31.570 -1583.091628 -1591.470756 -1600.360676 -1475.471324
86932    gdb_86933                 CC1C(CN1C)NC=O       3.24072    0.923890    0.798210   3.9304   82.60 -0.2222  0.0280  0.2502  1493.3830  0.181639 -420.414391 -420.404482 -420.403538 -420.449896  35.734 -1944.137089 -1956.582475 -1968.437375 -1803.174722
86933    gdb_86934                 CC1C(CN1C)OC=O       3.43120    0.862400    0.744180   3.4067   78.84 -0.2283  0.0059  0.2341  1548.2091  0.168651 -440.286101 -440.276291 -440.275346 -440.321678  34.737 -1875.904898 -1887.523854 -1898.785131 -1741.725276
86934    gdb_86935                 CC1C(O)CC1CC=O       2.73331    0.966280    0.870570   3.6716   79.57 -0.2404 -0.0154  0.2250  1418.2985  0.180334 -424.222825 -424.212878 -424.211933 -424.258318  36.152 -1984.802809 -1997.224978 -2009.079250 -1844.193103
86935    gdb_86936                 CC1C(O)CC1NC=O       2.72162    1.095350    0.995230   4.4077   77.34 -0.2416  0.0377  0.2793  1286.6623  0.170658 -440.300239 -440.290812 -440.289868 -440.334879  34.910 -1884.776620 -1896.635912 -1907.897816 -1750.009022
86936    gdb_86937                 CC1C(O)CC1OC=N       2.54585    1.111970    1.034230   3.9625   78.02 -0.2555  0.0136  0.2690  1288.2758  0.169754 -440.269340 -440.259790 -440.258846 -440.304348  34.929 -1865.387219 -1877.169328 -1888.431232 -1730.850545
86937    gdb_86938                 CC1C(O)CC1OC=O       2.60339    1.091900    1.011680   3.9289   73.36 -0.2628  0.0010  0.2637  1274.2043  0.157339 -460.172516 -460.163101 -460.162157 -460.207702  34.062 -1816.900226 -1827.878496 -1838.547404 -1689.212812
86938    gdb_86939                 CC1C(O)CN1CC=O       3.69239    0.854160    0.761230   2.9997   76.70 -0.2228 -0.0221  0.2007  1500.6505  0.168090 -440.259980 -440.250012 -440.249067 -440.295620  35.535 -1859.513735 -1871.033545 -1882.294822 -1725.373646
86939    gdb_86940                 CC1CC(CC=O)C1C       3.15512    0.866100    0.771510   2.8924   86.86 -0.2453 -0.0177  0.2276  1569.9777  0.204045 -388.298482 -388.288339 -388.287395 -388.334263  37.295 -2168.611491 -2182.688400 -2195.729292 -2015.067568
86940    gdb_86941                 CC1CC(CC=O)C1O       2.62285    0.995810    0.893800   1.7293   79.20 -0.2485 -0.0213  0.2272  1398.5240  0.180554 -424.224445 -424.214512 -424.213568 -424.260154  36.033 -1985.819374 -1998.250327 -2010.105227 -1845.345209
86941    gdb_86942                 CC1CC(NC=O)C1C       3.56731    0.887840    0.807110   3.6977   84.57 -0.2459  0.0319  0.2778  1505.3294  0.193721 -404.374852 -404.364900 -404.363955 -404.410439  36.622 -2067.930182 -2081.237765 -2093.685034 -1920.641897
86942    gdb_86943                 CC1CC(NC=O)C1O       3.83075    0.896970    0.815520   2.6721   77.90 -0.2454  0.0282  0.2737  1452.1378  0.170284 -440.302422 -440.292704 -440.291760 -440.337841  35.255 -1886.146472 -1897.823159 -1909.085063 -1751.867704
86943    gdb_86944                 CC1CC(OC=N)C1O       2.66728    1.138250    1.060730   2.5703   77.29 -0.2503  0.0186  0.2688  1259.6513  0.169898 -440.271187 -440.261656 -440.260712 -440.306117  34.936 -1866.546228 -1878.340260 -1889.602164 -1731.960608
86944    gdb_86945                 CC1CC(OC=O)C1C       3.93796    0.847290    0.764100   4.0753   80.97 -0.2752  0.0108  0.2860  1535.2342  0.180850 -424.247983 -424.238174 -424.237229 -424.283439  35.520 -2000.589681 -2013.098445 -2024.952718 -1859.956756
86945    gdb_86946                 CC1CC(OC=O)C1O       2.71086    1.090080    1.018270   3.5587   72.86 -0.2672  0.0009  0.2681  1270.0667  0.157492 -460.173946 -460.164486 -460.163541 -460.209542  34.049 -1817.797564 -1828.747596 -1839.415877 -1690.367429
86946    gdb_86947                 CC1CN(CC=O)C1C       3.23481    0.951100    0.808670   2.9231   84.05 -0.2260 -0.0224  0.2036  1476.1304  0.191827 -404.338963 -404.328889 -404.327944 -404.374530  36.556 -2045.409511 -2058.640538 -2071.087807 -1898.108676
86947    gdb_86948                 CC1OC(CC=O)C1C       3.18074    0.908150    0.793970   3.8444   79.84 -0.2441 -0.0196  0.2245  1498.8147  0.179894 -424.226155 -424.216046 -424.215102 -424.262635  35.862 -1986.892414 -1999.212926 -2011.067826 -1846.902059
86948    gdb_86949                 CC1OC(CC=O)C1O       3.23065    0.921010    0.812180   3.2152   72.99 -0.2481 -0.0243  0.2238  1437.0329  0.156312 -460.151506 -460.141621 -460.140677 -460.188048  34.600 -1803.716262 -1814.399603 -1825.068511 -1676.879751
86949    gdb_86950                 OC1CC(CC=O)C1O       3.39804    0.883520    0.801230   3.3025   72.48 -0.2479 -0.0202  0.2277  1439.8298  0.157084 -460.152749 -460.143088 -460.142144 -460.188508  34.549 -1804.496256 -1815.320159 -1825.989067 -1677.168405
86950    gdb_86951                 OC1CC(NC=O)C1O       3.96775    0.917680    0.819010   3.9123   70.06 -0.2438  0.0335  0.2773  1380.3092  0.147104 -476.229755 -476.220562 -476.219618 -476.264517  33.508 -1704.214043 -1714.442439 -1724.518351 -1582.637939
86951    gdb_86952                 OC1CC(OC=N)C1O       2.20559    1.575840    1.475630   2.4879   68.44 -0.2464  0.0050  0.2513  1010.9478  0.148203 -476.203443 -476.195182 -476.194237 -476.236037  31.859 -1687.703026 -1698.516261 -1708.591545 -1564.766483
86952    gdb_86953                 OC1CC(OC=O)C1O       2.66505    1.246130    1.162420   4.0521   65.40 -0.2685  0.0009  0.2694  1123.5513  0.134903 -496.100977 -496.092425 -496.091481 -496.134369  31.868 -1635.675627 -1645.417704 -1654.900620 -1519.977400
86953    gdb_86954                CC1CC(CC=O)C=C1       4.46249    0.787490    0.726900   2.9337   85.90 -0.2438 -0.0206  0.2232  1600.4430  0.181555 -387.117849 -387.108462 -387.107518 -387.153195  34.322 -2055.605277 -2068.379478 -2080.234378 -1915.159351
86954    gdb_86955                CC1CC(NC=O)C=C1       4.28354    0.836080    0.774950   3.7225   83.87 -0.2406  0.0101  0.2507  1519.3819  0.171603 -403.193037 -403.183967 -403.183023 -403.227854  33.463 -1954.182253 -1966.266194 -1977.528098 -1819.781748
86955    gdb_86956                CC1CC(OC=O)C=C1       4.50032    0.802270    0.733940   4.4225   80.22 -0.2597 -0.0006  0.2590  1555.1599  0.158677 -423.065642 -423.056726 -423.055782 -423.100434  32.385 -1886.511682 -1897.803707 -1908.472615 -1758.833053
86956    gdb_86957                CC1OC(CC=O)C=C1       3.49548    0.943190    0.810720   3.8420   78.79 -0.2387 -0.0183  0.2203  1426.7859  0.157361 -423.043303 -423.034126 -423.033182 -423.078579  32.932 -1872.493759 -1883.622003 -1894.290911 -1745.118844
86957    gdb_86958                CC1OC(OC=N)C=C1       3.25932    1.064650    0.925230   3.1836   76.72 -0.2607 -0.0031  0.2576  1309.4997  0.146871 -439.093298 -439.084502 -439.083558 -439.127810  31.808 -1755.261900 -1765.740045 -1775.815957 -1633.784942
86958    gdb_86959                CC1OC(OC=O)C=C1       3.35255    1.034980    0.906970   4.4953   72.16 -0.2645 -0.0098  0.2547  1302.5681  0.134590 -458.996273 -458.987646 -458.986702 -459.030690  30.845 -1706.648777 -1716.344419 -1725.827335 -1591.849771
86959    gdb_86960                OC1CC(CC=O)C=C1       4.46593    0.793000    0.733180   1.4580   78.31 -0.2493 -0.0260  0.2233  1530.7004  0.158237 -423.042088 -423.033006 -423.032062 -423.077306  32.997 -1871.731335 -1882.919193 -1893.588101 -1744.320025
86960    gdb_86961                OC1CC(NC=O)C=C1       3.52737    1.016260    0.938100   4.4593   75.77 -0.2437 -0.0073  0.2364  1282.4310  0.148557 -439.116656 -439.108037 -439.107093 -439.150884  31.844 -1769.919255 -1780.508469 -1790.584381 -1648.264085
86961    gdb_86962                OC1CC(OC=N)C=C1       3.32605    0.987780    0.922040   3.9660   76.69 -0.2599 -0.0096  0.2503  1326.0122  0.147695 -439.085660 -439.076895 -439.075951 -439.120887  31.877 -1750.468986 -1760.966584 -1771.042496 -1629.440698
86962    gdb_86963                OC1CC(OC=O)C=C1       3.48519    0.938570    0.866000   3.8582   72.25 -0.2701 -0.0166  0.2535  1349.1481  0.135433 -458.989336 -458.980737 -458.979792 -459.024433  30.930 -1702.295748 -1712.008959 -1721.491248 -1587.923447
86963    gdb_86964                CC1CC(CC=C1)C#C       2.35218    1.355060    1.116880   0.5374   89.21 -0.2386  0.0259  0.2645  1220.3107  0.182791 -349.944779 -349.935823 -349.934878 -349.978121  35.015 -2083.678147 -2096.723432 -2108.577705 -1942.230716
86964    gdb_86965                CC1CC(CC=C1)C#N       2.37824    1.363860    1.124400   3.8696   84.04 -0.2523  0.0120  0.2644  1192.1457  0.172631 -366.054017 -366.045427 -366.044483 -366.087219  32.880 -2003.621804 -2016.007577 -2027.269481 -1868.463896
86965    gdb_86966                CC1CC(OC=N1)C#C       2.58309    1.383090    1.132570   1.9510   78.01 -0.2495  0.0182  0.2677  1146.5212  0.147560 -401.930039 -401.921533 -401.920588 -401.963198  32.315 -1789.491261 -1800.152011 -1810.227296 -1667.421307
86966    gdb_86967                CC1CC(OC=N1)C#N       2.61328    1.387720    1.134760   3.4144   72.99 -0.2661 -0.0007  0.2654  1121.9349  0.137103 -418.034718 -418.026532 -418.025588 -418.067749  30.375 -1706.574104 -1716.546477 -1726.029393 -1590.801203
86967    gdb_86968                CC1NC(CC=C1)C#N       2.42400    1.409850    1.162980   3.1192   81.11 -0.2451  0.0108  0.2559  1150.1750  0.161184 -382.092759 -382.084280 -382.083336 -382.125818  32.365 -1879.328587 -1890.894833 -1901.563741 -1750.458318
86968    gdb_86969                CC1OC(CC=C1)C#C       2.43618    1.435020    1.184410   1.0638   82.37 -0.2454  0.0192  0.2645  1145.2194  0.158513 -385.863541 -385.854824 -385.853880 -385.896717  33.585 -1896.367339 -1907.784865 -1918.453773 -1767.930679
86969    gdb_86970                CC1OC(CC=C1)C#N       2.46025    1.444720    1.192840   3.4383   77.38 -0.2612  0.0038  0.2649  1117.9544  0.148159 -401.970863 -401.962464 -401.961520 -402.003930  31.598 -1815.108688 -1825.836582 -1835.912494 -1692.981004
86970    gdb_86971                OC1CC(CC=C1)C#C       2.38076    1.362890    1.120990   1.9240   81.67 -0.2455  0.0119  0.2575  1168.0211  0.159434 -385.868563 -385.859912 -385.858967 -385.901651  33.732 -1899.518689 -1910.977631 -1921.645911 -1771.026808
86971    gdb_86972                OC1CC(CC=C1)C#N       2.41487    1.372280    1.130280   3.1475   76.60 -0.2606  0.0050  0.2657  1139.4190  0.148951 -401.975958 -401.967540 -401.966596 -402.009068  31.797 -1818.305846 -1829.021818 -1839.097730 -1696.205145
86972    gdb_86973                CC1CC(CC=C1)C=O       2.66554    1.158910    0.907410   2.7525   85.07 -0.2438 -0.0195  0.2243  1334.9369  0.182861 -387.122653 -387.113653 -387.112709 -387.156811  33.834 -2058.619831 -2071.636877 -2083.491777 -1917.428423
86973    gdb_86974                CC1CC(OC=N1)C=O       2.71358    1.356710    1.191750   3.4610   73.04 -0.2514 -0.0366  0.2148  1117.5733  0.147379 -439.108793 -439.100339 -439.099394 -439.142246  31.130 -1764.985152 -1775.677905 -1785.753190 -1642.843662
86974    gdb_86975                CC1CN(CC=C1)C=O       3.18863    1.139570    0.903680   3.8744   83.07 -0.2389  0.0126  0.2515  1315.4783  0.172329 -403.193187 -403.184550 -403.183606 -403.226740  32.596 -1954.276379 -1966.632031 -1977.893935 -1819.082703
86975    gdb_86976                CC1OC(CC=C1)C=O       2.94935    1.221930    0.941050   2.8466   77.67 -0.2519 -0.0268  0.2251  1258.0817  0.158132 -423.043569 -423.034761 -423.033817 -423.077461  32.627 -1872.660676 -1884.020471 -1894.689379 -1744.417289
86976    gdb_86977                OC1CC(CC=C1)C=O       2.73905    1.160060    0.914160   2.9787   77.87 -0.2497 -0.0245  0.2251  1283.2856  0.159264 -423.047758 -423.038954 -423.038010 -423.081860  32.683 -1875.289311 -1886.651617 -1897.320525 -1747.177701
86977    gdb_86978                OC1CN(CC=C1)C=O       3.24746    1.140470    0.906690   3.2881   75.62 -0.2438 -0.0023  0.2415  1259.6310  0.148896 -439.116563 -439.108231 -439.107287 -439.149812  31.340 -1769.860897 -1780.630206 -1790.706118 -1647.591395
86978    gdb_86979                 CC1CC(C1)NCC#N       6.26450    0.626330    0.605820   4.4266   84.50 -0.2400  0.0247  0.2647  1849.2197  0.182549 -383.264758 -383.255063 -383.254119 -383.300337  35.191 -1986.916887 -1999.497188 -2011.352088 -1846.256980
86979    gdb_86980                 CC1CC(C1)OCC#C       6.42590    0.650290    0.628930   1.3075   86.29 -0.2491  0.0356  0.2847  1817.4012  0.179938 -387.035293 -387.025362 -387.024418 -387.070881  36.375 -2003.800644 -2016.233480 -2028.088380 -1863.506575
86980    gdb_86981                 CC1CC(C1)OCC#N       3.37098    0.911410    0.778050   3.1583   79.53 -0.2734  0.0130  0.2863  1494.3150  0.169985 -403.142602 -403.133157 -403.132213 -403.177888  34.227 -1922.533836 -1934.382461 -1945.644365 -1788.427633
86981    gdb_86982                 CC1CC(CCC#C)C1       5.36583    0.598230    0.585910   0.9741   93.09 -0.2555  0.0597  0.3152  1976.0436  0.204234 -351.122252 -351.112085 -351.111140 -351.157973  37.950 -2194.701432 -2208.763909 -2221.804174 -2041.375883
86982    gdb_86983                 CC1CC(CCC#C)O1       4.27034    0.690080    0.664680   1.9752   85.68 -0.2459  0.0604  0.3064  1761.8615  0.180376 -387.050923 -387.041004 -387.040060 -387.086672  36.309 -2013.608610 -2026.048976 -2037.903876 -1873.415569
86983    gdb_86984                 CC1CC(CCC#N)C1       5.39164    0.597310    0.584310   4.4104   87.94 -0.2967  0.0394  0.3360  1940.7671  0.194114 -367.231400 -367.221625 -367.220681 -367.266919  35.792 -2114.588613 -2128.007893 -2140.455789 -1967.513681
86984    gdb_86985                 CC1CC(CCC#N)O1       4.22852    0.696200    0.667900   4.9017   80.57 -0.2589  0.0403  0.2992  1717.6998  0.170244 -403.160064 -403.150539 -403.149595 -403.195614  34.152 -1933.491398 -1945.289823 -1956.551727 -1799.550857
86985    gdb_86986                 CC1CN(C1)CCC#N       6.14534    0.633850    0.612660   4.4722   85.08 -0.2288  0.0382  0.2670  1832.3406  0.182422 -383.266570 -383.256941 -383.255997 -383.301888  34.707 -1988.053934 -2000.675650 -2012.530550 -1847.230246
86986    gdb_86987                 CN1CC(C1)NCC#N       5.99496    0.625320    0.614240   3.7574   81.94 -0.2243  0.0209  0.2452  1824.0068  0.170909 -399.298869 -399.289340 -399.288396 -399.334219  34.087 -1859.717675 -1871.512962 -1882.774866 -1725.291442
86987    gdb_86988                 CN1CC(C1)OCC#C       5.76251    0.655970    0.647830   0.7963   83.60 -0.2159  0.0312  0.2471  1777.5944  0.168279 -403.068766 -403.058967 -403.058023 -403.104366  35.265 -1876.201082 -1887.827569 -1899.089473 -1742.291916
86988    gdb_86989                 CN1CC(C1)OCC#N       3.44088    0.931680    0.777890   2.8357   77.01 -0.2210  0.0077  0.2287  1465.2002  0.158340 -419.175902 -419.166596 -419.165652 -419.211096  33.117 -1794.825715 -1805.872383 -1816.541291 -1667.039154
86989    gdb_86990                 OC1CC(C1)NCC#N       5.27449    0.641580    0.636300   4.3374   76.95 -0.2442  0.0209  0.2650  1743.6752  0.158991 -419.187488 -419.178116 -419.177172 -419.222650  34.037 -1802.096034 -1813.101287 -1823.770195 -1674.289393
86990    gdb_86991                 OC1CC(C1)OCC#C       4.94608    0.681620    0.676340   2.2497   78.76 -0.2537  0.0322  0.2859  1689.3039  0.156553 -422.958945 -422.949419 -422.948475 -422.994027  35.088 -1819.558354 -1830.467598 -1841.136506 -1692.061703
86991    gdb_86992                 OC1CC(C1)OCC#N       3.40608    0.916640    0.774580   3.9332   72.45 -0.2650  0.0078  0.2728  1438.0761  0.146296 -439.065666 -439.056499 -439.055555 -439.100864  33.084 -1737.922571 -1748.167910 -1758.243822 -1616.876085
86992    gdb_86993                 OC1CC(CCC#C)C1       5.53598    0.597630    0.584330   1.8668   85.74 -0.2532  0.0584  0.3115  1909.9592  0.180695 -387.046589 -387.036673 -387.035729 -387.082115  36.771 -2010.888986 -2023.331234 -2035.186135 -1870.556011
86993    gdb_86994                 OC1CC(CCC#N)C1       5.55381    0.596950    0.583010   4.9630   80.63 -0.2663  0.0381  0.3044  1874.1496  0.170569 -403.155558 -403.146037 -403.145093 -403.190883  34.610 -1930.663843 -1942.464777 -1953.726681 -1796.582112
86994    gdb_86995                 C#CCCN1CC(C1)O       6.30458    0.634990    0.614080   0.7832   82.67 -0.2265  0.0548  0.2813  1800.0719  0.169164 -403.081348 -403.071696 -403.070751 -403.116599  35.473 -1884.096400 -1895.815131 -1907.076407 -1749.968234
86995    gdb_86996                 C1C(CN1CCC#N)O       6.32696    0.631990    0.611350   2.7940   77.62 -0.2402  0.0336  0.2738  1769.4147  0.158928 -419.189672 -419.180378 -419.179434 -419.224783  33.398 -1803.466514 -1814.520712 -1825.189620 -1675.627870
86996    gdb_86997                 CC1CC(C1)OCC=O       6.26331    0.611690    0.589230   2.9851   80.53 -0.2553 -0.0267  0.2286  1898.4963  0.179531 -424.216497 -424.206422 -424.205478 -424.253184  35.393 -1980.831932 -1993.173779 -2005.028679 -1840.971471
86997    gdb_86998                 CC1CC(CCC=O)C1       5.69100    0.564230    0.549250   2.9682   88.34 -0.2465 -0.0177  0.2287  2054.1005  0.204166 -388.299979 -388.289810 -388.288866 -388.336421  36.697 -2169.550872 -2183.611466 -2196.652358 -2016.421733
86998    gdb_86999                 CC1CC(CCC=O)O1       4.51451    0.647680    0.621830   3.7363   81.04 -0.2460 -0.0171  0.2290  1830.8576  0.180293 -424.228766 -424.218848 -424.217904 -424.265236  35.064 -1988.530840 -2000.971206 -2012.826106 -1848.534210
86999    gdb_87000                 CC1CC(CNC=O)C1       5.46283    0.643760    0.611550   3.7849   85.14 -0.2486  0.0341  0.2827  1859.7863  0.194211 -404.372503 -404.362616 -404.361672 -404.408986  35.797 -2066.456163 -2079.804534 -2092.252430 -1919.730126
87000    gdb_87001                 CC1CC(CNC=O)O1       4.87450    0.721570    0.684230   3.7978   78.05 -0.2463  0.0326  0.2790  1673.3307  0.170430 -440.302089 -440.292504 -440.291560 -440.338323  34.035 -1885.937511 -1897.697658 -1908.959562 -1752.170163
87001    gdb_87002                 CC1CC(COC=N)O1       3.42757    0.871260    0.762330   4.7480   78.16 -0.2480  0.0302  0.2782  1535.7082  0.169807 -440.267741 -440.258168 -440.257224 -440.303505  34.063 -1864.383832 -1876.151509 -1887.413413 -1730.321555
87002    gdb_87003                 CC1CC(COC=O)C1       4.05954    0.704600    0.642890   4.2295   80.90 -0.2751  0.0112  0.2863  1762.1856  0.181382 -424.244259 -424.234573 -424.233628 -424.280321  34.667 -1998.252837 -2010.838785 -2022.693058 -1858.000183
87003    gdb_87004                 CC1CC(COC=O)O1       3.36986    0.881450    0.768430   5.6009   73.38 -0.2590  0.0134  0.2724  1499.5592  0.157529 -460.171348 -460.161944 -460.161000 -460.207003  33.073 -1816.167296 -1827.152468 -1837.821376 -1688.774184
87004    gdb_87005                 CN1CC(C1)NCC=O       6.20142    0.585540    0.567690   2.2959   81.98 -0.2189 -0.0267  0.1922  1955.5941  0.180935 -420.371592 -420.361664 -420.360720 -420.407742  35.114 -1917.280331 -1929.713794 -1941.568694 -1776.722708
87005    gdb_87006                 CN1CC(C1)OCC=O       6.07311    0.614120    0.598140   2.2613   78.00 -0.2212 -0.0303  0.1909  1865.5665  0.167948 -440.249736 -440.239847 -440.238902 -440.286127  34.265 -1853.085533 -1864.654916 -1875.916193 -1719.416703
87006    gdb_87007                 OC1CC(C1)OCC=O       3.50006    0.827250    0.723650   2.5051   72.75 -0.2465 -0.0322  0.2144  1542.5401  0.156407 -460.137959 -460.128502 -460.127558 -460.173660  34.036 -1795.215398 -1806.167312 -1816.836220 -1667.851151
87007    gdb_87008                 OC1CC(CCC=O)C1       5.85238    0.563460    0.547840   3.1910   80.99 -0.2467 -0.0187  0.2280  1985.2977  0.180658 -424.224271 -424.214366 -424.213422 -424.260511  35.499 -1985.710187 -1998.158711 -2010.013611 -1845.569230
87008    gdb_87009                 OC1CC(CNC=O)C1       5.40009    0.654130    0.622740   2.9117   77.65 -0.2493  0.0320  0.2813  1766.2429  0.170654 -440.296996 -440.287352 -440.286408 -440.333593  34.618 -1882.741608 -1894.464731 -1905.726635 -1749.202045
87009    gdb_87010                 OC1CC(COC=N)C1       5.47246    0.620610    0.592580   3.7880   79.19 -0.2586  0.0238  0.2824  1862.0819  0.169838 -440.264694 -440.254898 -440.253954 -440.301436  34.591 -1862.471812 -1874.099554 -1885.361458 -1729.023238
87010    gdb_87011                 OC1CC(COC=O)C1       4.14905    0.704320    0.642240   4.8615   73.77 -0.2674  0.0105  0.2778  1698.3953  0.157820 -460.168509 -460.159080 -460.158136 -460.204309  33.492 -1814.385798 -1825.355283 -1836.024191 -1687.083674
87011    gdb_87012                 C1C(CN1CCC=O)O       5.77812    0.609070    0.588890   1.7413   77.75 -0.2319 -0.0253  0.2066  1851.9256  0.169019 -440.258205 -440.248546 -440.247602 -440.294133  34.287 -1858.399906 -1870.113617 -1881.375521 -1724.440540
87012    gdb_87013              CC(=O)C1(CC1O)C#C       2.08638    1.642380    1.080100   2.4205   77.33 -0.2364 -0.0284  0.2080  1136.5556  0.132283 -421.802576 -421.793266 -421.792322 -421.836382  34.997 -1721.778019 -1731.045700 -1740.528616 -1606.851629
87013    gdb_87014              CC(=O)C1(CC1O)C#N       2.08574    1.658260    1.087170   1.7774   71.96 -0.2650 -0.0458  0.2191  1110.5998  0.121973 -437.909017 -437.900044 -437.899100 -437.942721  32.868 -1639.966534 -1648.556504 -1657.446424 -1531.353511
87014    gdb_87015              CC1CC1(C#C)C(C)=O       2.07203    1.538460    1.036750   2.1052   83.61 -0.2428 -0.0146  0.2282  1217.4169  0.155383 -385.877062 -385.867014 -385.866070 -385.911959  36.924 -1904.851888 -1915.434199 -1926.103107 -1777.495171
87015    gdb_87016              CC1CC1(C#C)C(N)=O       2.09958    1.568940    1.048070   2.7525   79.95 -0.2450  0.0257  0.2707  1181.8938  0.145353 -401.950054 -401.940249 -401.939305 -401.984430  36.430 -1802.050853 -1811.896469 -1821.972381 -1680.744578
87016    gdb_87017              CC1CC1(C#N)C(C)=O       2.10945    1.534940    1.044750   1.7229   78.23 -0.2654 -0.0319  0.2334  1191.9786  0.145153 -401.984560 -401.974866 -401.973922 -402.019310  34.762 -1823.703679 -1833.618949 -1843.694861 -1702.632092
87017    gdb_87018              CC1CC1(C#N)C(N)=O       2.13538    1.567370    1.056100   0.7307   74.57 -0.2674  0.0070  0.2744  1156.6237  0.135158 -418.057354 -418.047938 -418.046994 -418.091541  34.245 -1720.778398 -1729.978935 -1739.461851 -1605.730898
87018    gdb_87019              CC1NC1(C#C)C(C)=O       2.07469    1.551400    1.051980   2.3077   80.15 -0.2494 -0.0279  0.2215  1194.0720  0.144165 -401.918473 -401.908628 -401.907683 -401.953064  35.895 -1782.233492 -1792.054007 -1802.129292 -1661.062131
87019    gdb_87020              CC1NC1(C#C)C(N)=O       2.11417    1.588480    1.054820   3.1517   76.44 -0.2487  0.0093  0.2580  1160.5166  0.134189 -417.991874 -417.982328 -417.981384 -418.025954  35.352 -1679.689108 -1688.808069 -1698.290985 -1564.574465
87020    gdb_87021              CC1NC1(C#N)C(C)=O       2.11240    1.548740    1.057830   2.7718   74.92 -0.2774 -0.0461  0.2313  1169.7071  0.133772 -418.024297 -418.014779 -418.013835 -418.058761  33.844 -1700.034833 -1709.171364 -1718.654280 -1585.161153
87021    gdb_87022              CC1NC1(C#N)C(N)=O       2.14953    1.587350    1.061460   2.4622   71.19 -0.2752 -0.0102  0.2651  1136.0820  0.123825 -434.097556 -434.088360 -434.087416 -434.131487  33.283 -1597.401343 -1605.850752 -1614.740672 -1488.570575
87022    gdb_87023              CC1OC1(C#C)C(C)=O       2.12501    1.519140    1.055700   2.1870   75.99 -0.2493 -0.0281  0.2212  1184.6132  0.130814 -421.793092 -421.783151 -421.782207 -421.828111  35.485 -1715.826724 -1724.698446 -1734.181362 -1601.661502
87023    gdb_87024              CC1OC1(C#C)C(N)=N       2.15640    1.553990    1.066490   2.0556   76.75 -0.2419  0.0092  0.2511  1165.0526  0.133388 -417.961701 -417.952245 -417.951301 -417.995675  35.507 -1660.755279 -1669.930716 -1679.413632 -1545.574120
87024    gdb_87025              CC1OC1(C#C)C(N)=O       2.15588    1.532280    1.078360   2.5299   71.99 -0.2490  0.0023  0.2513  1147.1480  0.121132 -437.867414 -437.857971 -437.857027 -437.901525  34.685 -1613.860277 -1622.155318 -1631.045238 -1505.502650
87025    gdb_87026              CC1OC1(C#N)C(C)=O       2.17911    1.513330    1.058800   5.0902   70.77 -0.2718 -0.0483  0.2236  1160.9061  0.120365 -437.896818 -437.887181 -437.886237 -437.931780  33.502 -1632.311551 -1640.484856 -1649.374776 -1524.487935
87026    gdb_87027              CC1OC1(C#N)C(N)=N       2.20926    1.549410    1.073410   5.6170   71.64 -0.2591 -0.0111  0.2480  1139.5006  0.122968 -434.066637 -434.057493 -434.056548 -434.100465  33.539 -1577.999392 -1586.481431 -1595.370724 -1469.103991
87027    gdb_87028              CC1OC1(C#N)C(N)=O       2.21009    1.524500    1.084420   5.6177   66.84 -0.2711 -0.0195  0.2516  1122.7992  0.110690 -453.970973 -453.961853 -453.960909 -454.004944  32.701 -1530.240310 -1537.848856 -1546.145780 -1428.172206
87028    gdb_87029              CN1CC1(C#C)C(C)=O       2.10645    1.575720    1.072360   3.1489   80.33 -0.2341 -0.0239  0.2102  1177.0861  0.143290 -401.901146 -401.891222 -401.890278 -401.936197  36.045 -1771.360643 -1781.131586 -1791.207498 -1650.477937
87029    gdb_87030              CN1CC1(C#C)C(N)=O       2.15487    1.610210    1.078290   3.5967   76.05 -0.2354  0.0142  0.2495  1141.1858  0.133680 -417.975467 -417.965985 -417.965041 -418.009517  35.212 -1669.393568 -1678.552690 -1688.035606 -1554.260099
87030    gdb_87031              CN1CC1(C#N)C(C)=O       2.15015    1.574960    1.076040   0.9867   75.14 -0.2581 -0.0420  0.2161  1153.0146  0.132998 -418.006879 -417.997313 -417.996368 -418.041669  33.948 -1689.104881 -1698.211291 -1707.693580 -1574.435769
87031    gdb_87032              CN1CC1(C#N)C(N)=O       2.20186    1.603010    1.086720   6.0067   70.80 -0.2585 -0.0064  0.2521  1116.1434  0.123406 -434.080879 -434.071752 -434.070808 -434.114725  33.140 -1586.936376 -1595.429082 -1604.319002 -1478.052269
87032    gdb_87033              NC(=O)C1(CC1O)C#C       2.15669    1.655690    1.095090   3.5539   73.49 -0.2351  0.0118  0.2470  1100.2854  0.122375 -437.876411 -437.867438 -437.866494 -437.909706  34.280 -1619.505975 -1628.095946 -1636.985866 -1510.636301
87033    gdb_87034              NC(=O)C1(CC1O)C#N       2.15661    1.672070    1.103380   1.8043   68.14 -0.2618 -0.0064  0.2554  1073.9817  0.112135 -453.982658 -453.974067 -453.973123 -454.015777  32.117 -1537.572753 -1545.513251 -1553.810175 -1434.970011
87034    gdb_87035      [NH3+]C1CC1(C#C)C([O-])=O       2.32974    1.506140    1.066310  13.9586   75.61 -0.1807 -0.0196  0.1611  1122.0167  0.122469 -437.799858 -437.790819 -437.789875 -437.833744  33.206 -1571.468279 -1580.016834 -1588.906754 -1462.969463
87035    gdb_87036              NC1CC1(C#N)C(N)=O       2.16247    1.558890    1.056350   0.6541   72.18 -0.2452  0.0080  0.2532  1131.5563  0.124221 -434.101700 -434.092400 -434.091456 -434.135701  34.003 -1600.001740 -1608.385888 -1617.275808 -1491.214898
87036    gdb_87037      [NH3+]C1CC1(C#N)C([O-])=O       1.50940    1.303160    0.845060   7.6207   80.15 -0.1936 -0.0312  0.1624  1378.6651  0.105265 -453.891206 -453.882439 -453.881495 -453.925725  31.208 -1480.185799 -1488.015857 -1496.312781 -1378.461570
87037    gdb_87038               CC1CC1(C#C)C1CC1       2.33321    1.357180    0.995930   0.7182   89.32 -0.2357  0.0560  0.2917  1281.6465  0.180695 -349.898839 -349.889251 -349.888306 -349.933108  36.792 -2054.850384 -2067.499083 -2079.353355 -1913.984654
87038    gdb_87039               CC1CC1(C#C)C1CO1       2.40631    1.336650    1.079770   1.9057   82.35 -0.2431  0.0474  0.2905  1211.1796  0.156680 -385.821852 -385.812499 -385.811555 -385.855932  35.027 -1870.207116 -1881.225546 -1891.894454 -1742.337724
87039    gdb_87040               CC1CC1(C#C)N1CC1       2.41700    1.381510    1.110480   0.5620   86.73 -0.2382  0.0414  0.2796  1204.9724  0.168624 -365.934986 -365.925559 -365.924615 -365.968904  35.911 -1928.928781 -1940.789328 -1952.051232 -1794.220168
87040    gdb_87041               CC1CC1(C#N)C1CC1       2.38994    1.349990    1.001740   4.1406   83.81 -0.2702  0.0383  0.3086  1256.5863  0.170508 -366.008036 -365.998793 -365.997849 -366.042309  34.606 -1974.768313 -1986.744322 -1998.006226 -1840.282467
87041    gdb_87042               CC1CC1(C#N)C1CN1       2.49301    1.319260    1.083520   3.4900   80.55 -0.2492  0.0229  0.2721  1204.1403  0.159261 -382.049043 -382.039936 -382.038992 -382.083077  33.645 -1851.896403 -1863.068573 -1873.737481 -1723.637956
87042    gdb_87043               CC1CC1(C#N)C1CO1       2.21997    1.426070    1.104720   2.6489   76.52 -0.2800  0.0242  0.3043  1168.1851  0.146554 -401.931444 -401.922465 -401.921521 -401.965321  32.841 -1790.372911 -1800.736849 -1810.812761 -1668.753509
87043    gdb_87044               CC1CC1(C#N)N1CC1       2.47889    1.378310    1.120990   2.8272   81.35 -0.2564  0.0235  0.2798  1179.7040  0.158368 -382.042860 -382.033755 -382.032810 -382.076707  33.807 -1848.016515 -1859.189940 -1869.858221 -1719.640724
87044    gdb_87045               CC1NC1(C#C)C1CC1       2.34205    1.389240    0.999980   1.8448   85.83 -0.2392  0.0437  0.2829  1257.8159  0.169111 -365.939984 -365.930532 -365.929588 -365.974094  35.970 -1932.065070 -1943.909930 -1955.171834 -1797.476940
87045    gdb_87046               CC1NC1(C#C)C1CN1       2.50962    1.328970    1.062470   0.4586   82.57 -0.2365  0.0303  0.2667  1212.0258  0.158099 -381.982782 -381.973498 -381.972554 -382.016761  34.881 -1810.317029 -1821.378130 -1832.047038 -1682.024069
87046    gdb_87047               CC1NC1(C#C)C1CO1       2.47950    1.338990    1.068200   1.3418   79.05 -0.2478  0.0337  0.2814  1195.6302  0.145112 -401.862098 -401.852878 -401.851934 -401.896129  34.189 -1746.857672 -1757.070381 -1767.146293 -1625.334906
87047    gdb_87048               CC1NC1(C#N)C1CC1       2.39758    1.381730    1.005130   4.8996   80.43 -0.2653  0.0245  0.2897  1233.4006  0.158855 -382.047699 -382.038593 -382.037648 -382.081705  33.857 -1851.053031 -1862.225829 -1872.894109 -1722.777014
87048    gdb_87049               CC1NC1(C#N)C1CN1       2.22676    1.423930    1.086330   4.1434   76.69 -0.2664  0.0163  0.2827  1176.8834  0.147617 -398.085269 -398.076261 -398.075316 -398.119400  32.920 -1726.024373 -1736.369486 -1746.444771 -1604.204168
87049    gdb_87050               CC1NC1(C#N)C1CO1       2.24522    1.444370    1.094980   3.6909   73.01 -0.2728  0.0121  0.2848  1152.3382  0.135095 -417.970590 -417.961745 -417.960801 -418.004394  32.030 -1666.333207 -1675.892051 -1685.374967 -1551.045371
87050    gdb_87051               CC1OC1(C#C)C1CC1       2.38547    1.427020    1.013560   1.6284   82.25 -0.2552  0.0267  0.2819  1227.9742  0.156463 -385.827188 -385.817854 -385.816910 -385.861160  35.160 -1873.555504 -1884.585857 -1895.254765 -1745.618341
87051    gdb_87052               CC1OC1(C#C)C1CN1       2.40718    1.438730    1.020720   2.3665   78.50 -0.2454  0.0174  0.2628  1199.4843  0.145420 -401.866231 -401.857067 -401.856123 -401.900110  34.089 -1749.451166 -1759.699016 -1769.774928 -1627.833020
87052    gdb_87053               CC1OC1(C#C)C1CO1       2.21334    1.467630    1.084900   2.7623   74.71 -0.2598  0.0181  0.2779  1163.8455  0.132413 -421.746246 -421.737118 -421.736174 -421.780231  33.448 -1686.430438 -1695.812325 -1705.295241 -1571.616371
87053    gdb_87054               CC1OC1(C#N)C1CC1       2.44751    1.415260    1.018270   3.8190   76.98 -0.2868  0.0061  0.2929  1204.5189  0.146137 -401.932966 -401.923967 -401.923023 -401.966821  33.103 -1791.327979 -1801.679368 -1811.755280 -1669.694772
87054    gdb_87055               CC1OC1(C#N)C1CN1       2.47532    1.423800    1.024990   4.3808   73.27 -0.2620 -0.0042  0.2578  1176.6716  0.134986 -417.970564 -417.961719 -417.960775 -418.004339  32.089 -1666.316892 -1675.875736 -1685.358652 -1551.010858
87055    gdb_87056               CC1OC1(C#N)C1CO1       2.25611    1.462000    1.093560   2.8347   69.48 -0.2856 -0.0031  0.2825  1138.2913  0.121997 -437.850559 -437.841745 -437.840801 -437.884472  31.447 -1603.283612 -1611.973357 -1620.863277 -1494.801739
87056    gdb_87057               CN1CC1(C#C)C1CC1       2.44822    1.353700    1.094800   0.7998   86.36 -0.2253  0.0359  0.2613  1215.7687  0.168845 -365.932189 -365.922796 -365.921851 -365.966133  35.806 -1927.173638 -1939.055521 -1950.316797 -1792.481341
87057    gdb_87058               CN1CC1(C#C)C1CN1       2.23096    1.489720    1.146090   2.4340   82.43 -0.2312  0.0290  0.2602  1156.8660  0.157983 -381.975199 -381.965991 -381.965046 -382.008958  34.634 -1805.558629 -1816.667420 -1827.335701 -1677.127617
87058    gdb_87059               CN1CC1(C#C)C1CO1       2.47404    1.380280    1.106940   2.3067   79.22 -0.2342  0.0304  0.2647  1169.3345  0.144838 -401.853046 -401.843883 -401.842939 -401.886911  34.054 -1741.177460 -1751.425937 -1761.501849 -1619.550528
87059    gdb_87060               CN1CC1(C#N)C1CC1       2.50956    1.350980    1.106950   2.8690   81.08 -0.2499  0.0169  0.2668  1189.8974  0.158541 -382.039290 -382.030209 -382.029265 -382.073201  33.727 -1845.776308 -1856.964793 -1867.633701 -1717.440677
87060    gdb_87061               CN1CC1(C#N)C1CN1       2.26957    1.483420    1.153970   2.5867   77.12 -0.2499  0.0086  0.2585  1132.3784  0.147705 -398.081160 -398.072299 -398.071355 -398.114775  32.546 -1723.445938 -1733.883296 -1743.959208 -1601.301939
87061    gdb_87062               CN1CC1(C#N)C1CO1       2.52892    1.381160    1.122450   3.7901   74.01 -0.2594  0.0103  0.2697  1142.0530  0.134511 -417.959083 -417.950237 -417.949293 -417.992888  31.992 -1659.112461 -1668.670678 -1678.153594 -1543.825252
87062    gdb_87063               NC1CC1(C#N)N1CC1       2.51967    1.371760    1.111280   2.1034   77.98 -0.2355  0.0192  0.2547  1157.6104  0.147434 -398.085728 -398.076708 -398.075764 -398.119534  33.462 -1726.312400 -1736.649983 -1746.725895 -1604.288254
87063    gdb_87064               OC1CC1(C#C)C1CC1       2.48599    1.334900    1.003380   1.4957   81.96 -0.2395  0.0395  0.2789  1227.4533  0.156766 -385.821353 -385.811954 -385.811010 -385.855674  35.630 -1869.893989 -1880.883554 -1891.552462 -1742.175827
87064    gdb_87065               OC1CC1(C#C)C1CN1       2.51080    1.333820    1.073740   0.7582   78.55 -0.2344  0.0367  0.2711  1175.8788  0.145866 -401.862887 -401.853692 -401.852748 -401.896773  34.534 -1747.352776 -1757.581173 -1767.657085 -1625.739022
87065    gdb_87066               OC1CC1(C#C)C1CO1       2.47849    1.351360    1.085770   1.2705   74.94 -0.2443  0.0405  0.2848  1155.7168  0.132824 -421.743401 -421.734213 -421.733269 -421.777509  33.879 -1684.645174 -1693.989411 -1703.472327 -1569.908291
87066    gdb_87067               OC1CC1(C#C)N1CC1       2.48220    1.393880    1.110470   1.6428   79.30 -0.2370  0.0369  0.2739  1153.3039  0.144947 -401.856215 -401.847023 -401.846079 -401.890004  34.685 -1743.166036 -1753.396315 -1763.472227 -1621.491414
87067    gdb_87068               OC1CC1(C#N)C1CC1       2.51850    1.331360    1.007010   3.6817   76.46 -0.2586  0.0215  0.2801  1205.4722  0.146447 -401.928206 -401.919056 -401.918112 -401.962734  33.592 -1788.341037 -1798.597671 -1808.673583 -1667.130143
87068    gdb_87069               OC1CC1(C#N)C1CN1       2.56922    1.326900    1.081490   3.0418   73.41 -0.2510  0.0202  0.2712  1154.0883  0.135678 -417.969636 -417.960868 -417.959923 -418.003319  32.322 -1665.734563 -1675.341726 -1684.824014 -1550.370799
87069    gdb_87070               OC1CC1(C#N)C1CO1       2.52746    1.348980    1.095450   4.0505   69.83 -0.2717  0.0239  0.2957  1132.4059  0.122806 -437.850343 -437.841647 -437.840703 -437.884108  31.573 -1603.148071 -1611.911861 -1620.801781 -1494.573326
87070    gdb_87071               OC1CC1(C#N)N1CC1       2.52331    1.383060    1.124050   2.5228   74.03 -0.2542  0.0074  0.2616  1130.8654  0.134395 -417.961680 -417.952698 -417.951754 -417.995567  32.801 -1660.742102 -1670.214977 -1679.697893 -1545.506349
87071    gdb_87072                CC1(CC1O)C#CC#C       4.31537    0.709660    0.677770   2.1890   94.34 -0.2286 -0.0105  0.2181  1665.1293  0.132444 -384.621437 -384.611602 -384.610657 -384.656097  36.208 -1744.787519 -1753.726385 -1763.208674 -1630.653045
87072    gdb_87073                CC1(CC1O)C#CC#N       4.29819    0.708970    0.676790   6.1083   86.82 -0.2629 -0.0369  0.2259  1631.5268  0.122421 -400.722657 -400.713233 -400.712288 -400.757193  33.782 -1659.699809 -1668.007401 -1676.896693 -1551.864898
87073    gdb_87074                CC1CC1(C)C#CC#C       4.05408    0.712100    0.678480   1.6838  102.21 -0.2251 -0.0079  0.2172  1723.2501  0.156185 -348.699295 -348.689191 -348.688247 -348.734207  37.402 -1929.977348 -1940.525147 -1951.194055 -1802.886068
87074    gdb_87075                CC1CC1(C)C#CC#N       4.03434    0.711660    0.677530   5.9822   94.60 -0.2590 -0.0341  0.2249  1689.4449  0.146204 -364.800937 -364.791254 -364.790310 -364.835724  34.957 -1845.154446 -1855.077246 -1865.153158 -1724.362102
87075    gdb_87076                CC1CC1(O)C#CC#C       4.51668    0.702750    0.678790   1.2014   95.25 -0.2300 -0.0208  0.2092  1685.8914  0.132463 -384.621901 -384.612142 -384.611198 -384.656509  36.073 -1745.078684 -1754.065240 -1763.548156 -1630.911579
87076    gdb_87077                CC1CC1(O)C#CC#N       4.47717    0.702230    0.677820   5.0741   87.67 -0.2627 -0.0470  0.2158  1652.4021  0.122368 -400.722281 -400.712931 -400.711987 -400.756758  33.708 -1659.463866 -1667.817893 -1676.707813 -1551.591931
87077    gdb_87078                CC1NC1(C)C#CC#C       4.23616    0.714660    0.674450   0.9644   98.91 -0.2296 -0.0192  0.2104  1702.9962  0.144662 -364.743113 -364.733083 -364.732139 -364.778076  36.647 -1808.869366 -1818.574420 -1828.650332 -1688.187463
87078    gdb_87079                CC1NC1(C)C#CC#N       4.20961    0.714160    0.673530   4.5456   91.42 -0.2587 -0.0457  0.2130  1669.5485  0.134633 -380.843345 -380.833740 -380.832796 -380.878164  34.216 -1723.161677 -1732.244242 -1741.727158 -1608.766786
87079    gdb_87080                CC1OC1(C)C#CC#C       4.43357    0.710950    0.669430   1.9215   93.95 -0.2426 -0.0252  0.2174  1694.7172  0.131672 -384.624314 -384.614358 -384.613414 -384.659306  35.950 -1746.592863 -1755.455800 -1764.938716 -1632.666721
87080    gdb_87081                CC1OC1(C)C#CC#N       4.40973    0.710140    0.668000   5.2807   86.28 -0.2798 -0.0520  0.2278  1662.0324  0.121605 -400.723733 -400.714188 -400.713244 -400.758581  33.570 -1660.375009 -1668.606672 -1677.496592 -1552.735880
87081    gdb_87082                CN1CC1(C)C#CC#C       4.25616    0.721860    0.689200   2.0385   98.46 -0.2293 -0.0131  0.2163  1682.5454  0.144113 -364.728030 -364.718071 -364.717127 -364.762872  36.463 -1799.404648 -1809.154255 -1819.230167 -1678.646816
87082    gdb_87083                CN1CC1(C)C#CC#N       4.22383    0.721710    0.688290   6.2147   90.69 -0.2522 -0.0392  0.2131  1648.9726  0.134077 -380.828787 -380.819236 -380.818291 -380.863493  34.088 -1714.026401 -1723.142852 -1732.625140 -1599.560602
87083    gdb_87084                NC1(CC1O)C#CC#N       4.54927    0.701650    0.677050   4.4549   84.75 -0.2526 -0.0468  0.2057  1611.1023  0.112199 -416.770129 -416.761260 -416.760316 -416.804057  32.565 -1540.884745 -1548.651424 -1556.948348 -1439.045682
87084    gdb_87085                OC1CC1(O)C#CC#C       4.74160    0.701270    0.678530   2.1826   87.60 -0.2338 -0.0281  0.2057  1627.3103  0.108907 -420.543635 -420.534313 -420.533369 -420.577754  34.663 -1559.632831 -1567.115876 -1575.412800 -1458.273813
87085    gdb_87086                OC1CC1(O)C#CC#N       4.70794    0.700060    0.677250   4.6875   80.29 -0.2630 -0.0546  0.2084  1594.8163  0.098800 -436.643217 -436.634311 -436.633367 -436.677190  32.290 -1473.517261 -1480.372170 -1488.076098 -1378.444000
87086    gdb_87087                CC1(CC1O)C#CC=O       3.83136    0.711200    0.664320   4.1278   84.32 -0.2584 -0.0553  0.2031  1678.4276  0.132553 -421.788494 -421.778500 -421.777555 -421.824251  34.800 -1712.941438 -1721.779902 -1731.262190 -1599.239317
87087    gdb_87088                CC1CC1(C)C#CC=O       3.93211    0.688570    0.657560   4.6397   92.52 -0.2553 -0.0524  0.2029  1757.9588  0.156189 -385.866511 -385.856220 -385.855276 -385.902610  36.034 -1898.231040 -1908.660867 -1919.329775 -1771.628589
87088    gdb_87089                CC1CC1(O)C#CC=O       4.34500    0.682050    0.657000   3.9244   85.90 -0.2565 -0.0594  0.1971  1720.5143  0.132425 -421.788864 -421.778945 -421.778001 -421.824445  34.781 -1713.173616 -1722.059144 -1731.542060 -1599.361054
87089    gdb_87090                CC1NC1(C)C#CC=O       4.07478    0.690400    0.655510   3.4737   89.49 -0.2535 -0.0625  0.1911  1736.4545  0.144717 -401.909372 -401.899189 -401.898245 -401.945445  35.249 -1776.522532 -1786.130950 -1796.206862 -1656.281140
87090    gdb_87091                CC1OC1(C)C#CC=O       4.16742    0.686950    0.654720   3.3438   83.82 -0.2687 -0.0665  0.2022  1725.4902  0.131632 -421.790290 -421.780129 -421.779185 -421.826588  34.628 -1714.068444 -1722.802114 -1732.285030 -1600.705806
87091    gdb_87092                CN1CC1(C)C#CC=O       4.17995    0.697030    0.663360   4.4076   88.34 -0.2453 -0.0587  0.1866  1720.3148  0.144119 -401.894613 -401.884462 -401.883518 -401.930755  35.134 -1767.261127 -1776.889625 -1786.965537 -1647.063033
87092    gdb_87093                OC1CC1(O)C#CC=O       4.52216    0.680540    0.655940   3.3792   78.34 -0.2580 -0.0640  0.1940  1661.8311  0.108867 -457.710228 -457.700752 -457.699808 -457.745299  33.369 -1527.495585 -1534.881366 -1543.178290 -1426.477932
87093    gdb_87094              CC1(CC1O)C(=O)C#C       2.97222    1.162950    0.972650   2.2443   77.34 -0.2606 -0.0575  0.2031  1228.5918  0.132007 -421.789596 -421.779824 -421.778880 -421.824387  35.441 -1713.632953 -1722.610724 -1732.093640 -1599.324658
87094    gdb_87095              CC1(CC1O)C(=O)C#N       2.96601    1.166580    0.976400   4.9640   72.13 -0.2875 -0.0843  0.2033  1203.0822  0.121335 -437.890743 -437.881208 -437.880264 -437.925510  33.682 -1628.499434 -1636.736745 -1645.626665 -1520.553453
87095    gdb_87096              CC1CC1(C)C(=O)C#C       2.91031    1.146910    0.966490   2.8246   84.66 -0.2576 -0.0549  0.2027  1286.8333  0.155785 -385.867273 -385.857291 -385.856347 -385.902227  36.588 -1898.709202 -1909.332929 -1920.001837 -1771.388254
87096    gdb_87097              CC1CC1(C)C(=O)C#N       2.90348    1.151290    0.970230   4.4637   79.29 -0.2859 -0.0813  0.2046  1260.7157  0.145191 -401.968940 -401.959231 -401.958287 -402.003813  34.806 -1813.901988 -1823.807845 -1833.883757 -1692.907585
87097    gdb_87098              CC1CC1(O)C(=O)C#C       3.04251    1.165860    0.977280   2.4723   78.16 -0.2543 -0.0605  0.1938  1240.4854  0.131923 -421.792170 -421.782414 -421.781470 -421.826880  35.488 -1715.248161 -1724.235972 -1733.718888 -1600.889038
87098    gdb_87099              CC1CC1(O)C(=O)C#N       3.03110    1.168980    0.982100   4.2617   72.86 -0.2817 -0.0864  0.1954  1215.2067  0.121414 -437.893139 -437.883754 -437.882810 -437.927573  33.605 -1630.002946 -1638.334383 -1647.224303 -1521.848004
87099    gdb_87100              CC1NC1(C)C(=O)C#C       2.83833    1.166780    0.991120   2.7554   81.61 -0.2536 -0.0658  0.1878  1256.2138  0.144588 -401.912544 -401.902703 -401.901759 -401.947329  35.640 -1778.512991 -1788.336017 -1798.411929 -1657.463367
87100    gdb_87101              CC1NC1(C)C(=O)C#N       2.83423    1.171020    0.995450   3.1520   76.49 -0.2733 -0.0929  0.1804  1230.3904  0.133918 -418.012538 -418.002967 -418.002023 -418.047228  33.887 -1692.655954 -1701.759227 -1711.242143 -1577.924091
87101    gdb_87102              CC1OC1(C)C(=O)C#C       2.44467    1.360460    1.000770   2.5516   76.59 -0.2591 -0.0640  0.1951  1212.7187  0.131293 -421.792142 -421.782206 -421.781262 -421.827280  35.249 -1715.230591 -1724.105450 -1733.588366 -1601.140042
87102    gdb_87103              CC1OC1(C)C(=O)C#N       2.45228    1.375420    1.006640   4.4316   71.60 -0.2869 -0.0920  0.1950  1185.4311  0.120688 -437.892405 -437.882767 -437.881822 -437.927330  33.480 -1629.542354 -1637.715031 -1646.604324 -1521.695520
87103    gdb_87104              CN1CC1(C)C(=O)C#C       2.87028    1.195120    1.002030   3.7076   81.04 -0.2345 -0.0606  0.1739  1240.6895  0.143628 -401.892875 -401.882980 -401.882036 -401.928103  35.778 -1766.170516 -1775.959657 -1786.035569 -1645.398879
87104    gdb_87105              CN1CC1(C)C(=O)C#N       2.92937    1.190310    0.996480   4.6418   75.86 -0.2536 -0.0883  0.1652  1219.2076  0.133062 -417.993863 -417.984285 -417.983341 -418.028795  33.980 -1680.937224 -1690.036104 -1699.519020 -1566.357218
87105    gdb_87106              OC1CC1(O)C(=O)C#C       2.88914    1.224380    1.011090   3.0029   71.71 -0.2432 -0.0690  0.1742  1164.8939  0.108508 -457.714023 -457.704815 -457.703871 -457.748053  33.853 -1529.876982 -1537.430935 -1545.727859 -1428.206091
87106    gdb_87107              OC1CC1(O)C(=O)C#N       2.99600    1.199000    1.001600   4.9600   66.48 -0.2694 -0.0842  0.1852  1151.7473  0.098079 -473.814310 -473.805487 -473.804542 -473.848127  31.910 -1444.203806 -1451.110170 -1458.813470 -1348.776630
87107    gdb_87108              CC1(CC1O)C(=O)C=O       2.76284    1.211570    0.973610   2.5432   71.24 -0.2478 -0.0913  0.1565  1214.7487  0.132113 -458.962548 -458.952825 -458.951881 -458.997915  34.355 -1685.486036 -1694.493928 -1703.976844 -1571.283164
87108    gdb_87109              CC1CC1(C)C(=O)C=O       2.59689    1.216610    0.987460   1.9396   78.33 -0.2454 -0.0887  0.1567  1263.1620  0.155920 -423.040423 -423.030503 -423.029559 -423.076011  35.480 -1870.686533 -1881.348538 -1892.017446 -1743.507401
87109    gdb_87110              CC1CC1(O)C(=O)C=O       2.88827    1.223960    0.990280   0.5771   72.03 -0.2477 -0.1011  0.1466  1214.9401  0.132418 -458.968299 -458.958923 -458.957979 -459.002676  33.998 -1689.094841 -1698.320478 -1707.803394 -1574.270734
87110    gdb_87111              CC1NC1(C)C(=O)C=O       2.50060    1.255820    1.030340   0.8126   75.13 -0.2581 -0.0991  0.1590  1222.4782  0.144647 -439.085464 -439.075633 -439.074688 -439.120740  34.607 -1750.345994 -1760.174668 -1770.249952 -1629.348454
87111    gdb_87112              CC1OC1(C)C(=O)C=O       2.84474    1.193350    1.026140   2.0441   70.06 -0.2492 -0.1008  0.1484  1215.9006  0.131154 -458.960650 -458.950668 -458.949724 -458.996259  34.353 -1684.295024 -1693.140391 -1702.623307 -1570.244009
87112    gdb_87113              CN1CC1(C)C(=O)C=O       2.18813    1.460490    1.182500   2.0842   73.96 -0.2336 -0.0919  0.1417  1137.6601  0.143647 -439.067962 -439.058014 -439.057069 -439.103146  34.863 -1739.363332 -1749.118587 -1759.193871 -1618.308060
87113    gdb_87114              OC1CC1(O)C(=O)C=O       3.38595    1.057630    0.926180   5.3769   64.40 -0.2400 -0.0910  0.1490  1235.3382  0.108407 -494.883213 -494.873934 -494.872990 -494.918218  32.867 -1499.369377 -1506.878150 -1515.175074 -1398.054284
87114    gdb_87115              CC(C)(C)C1(C)CC1O       2.00212    1.476250    1.213010   1.3720   88.34 -0.2517  0.0756  0.3273  1233.0848  0.226200 -389.479807 -389.469050 -389.468106 -389.514058  42.588 -2282.051940 -2297.520665 -2311.747549 -2114.176967
87115    gdb_87116              CC(C)(C)C1(O)CC1O       2.05976    1.467350    1.221320   1.2093   81.38 -0.2465  0.0684  0.3148  1192.8518  0.202099 -425.408766 -425.398073 -425.397129 -425.443287  41.641 -2101.139840 -2114.870992 -2127.911884 -1946.549233
87116    gdb_87117              CC(C)(O)C1(C)CC1O       2.04358    1.535690    1.244290   2.7734   81.19 -0.2481  0.0653  0.3134  1175.2422  0.202900 -425.413264 -425.402883 -425.401939 -425.447195  41.111 -2103.962376 -2117.889311 -2130.930203 -1949.001538
87117    gdb_87118              CC(C)(O)C1(O)CC1O       2.14760    1.464180    1.217450   1.5425   74.68 -0.2384  0.0636  0.3020  1155.0065  0.178542 -461.340221 -461.329824 -461.328880 -461.374459  40.297 -1921.794003 -1933.933165 -1945.788065 -1780.140749
87118    gdb_87119              CC1CC1(C)C(C)(C)C       2.32289    1.182840    1.113090   0.1087   95.36 -0.2548  0.0757  0.3305  1362.0412  0.249458 -353.557284 -353.546013 -353.545069 -353.592433  44.026 -2467.002688 -2483.926606 -2499.339482 -2286.576280
87119    gdb_87120              CC1CC1(C)C(C)(C)O       2.35706    1.208360    1.142150   1.2315   88.58 -0.2531  0.0667  0.3198  1306.1105  0.225617 -389.491896 -389.480743 -389.479799 -389.527043  42.976 -2289.637896 -2304.858127 -2319.085011 -2122.325172
87120    gdb_87121              CC1CC1(O)C(C)(C)C       2.40120    1.204710    1.147160   1.2310   88.59 -0.2499  0.0677  0.3176  1305.0991  0.225416 -389.489275 -389.478145 -389.477200 -389.524446  43.033 -2287.993195 -2303.227859 -2317.454115 -2120.695531
87121    gdb_87122              CC1CC1(O)C(C)(C)O       2.44680    1.221770    1.170300   2.1662   81.71 -0.2451  0.0603  0.3054  1253.8641  0.201718 -425.421102 -425.410189 -425.409245 -425.455914  41.923 -2108.880791 -2122.473891 -2135.514783 -1954.472789
87122    gdb_87123              CC1NC1(C)C(C)(C)O       2.42268    1.224490    1.143490   2.6240   85.24 -0.2301  0.0597  0.2898  1282.4799  0.214135 -405.539100 -405.527897 -405.526953 -405.574574  42.300 -2170.654660 -2184.954335 -2198.588223 -2009.924505
87123    gdb_87124              CC1OC1(C)C(C)(C)C       2.42044    1.207340    1.115290   1.6447   88.42 -0.2531  0.0787  0.3317  1319.6861  0.225249 -389.491483 -389.480350 -389.479406 -389.526628  42.596 -2289.378735 -2304.611516 -2318.838400 -2122.064756
87124    gdb_87125              CC1OC1(C)C(C)(C)O       2.47071    1.234260    1.143270   1.8970   81.42 -0.2530  0.0783  0.3313  1263.4026  0.201615 -425.428011 -425.417159 -425.416215 -425.462959  41.192 -2113.216251 -2126.847629 -2139.888521 -1958.893590
87125    gdb_87126              CN1CC1(C)C(C)(C)C       2.33349    1.248330    1.169560   1.0621   92.52 -0.2197  0.0784  0.2980  1303.5880  0.237648 -369.594217 -369.583066 -369.582121 -369.629431  43.034 -2341.574306 -2357.684345 -2372.503597 -2167.566061
87126    gdb_87127              CN1CC1(C)C(C)(C)O       2.38549    1.254300    1.177540   1.8325   85.32 -0.2222  0.0685  0.2907  1257.2692  0.213985 -405.523981 -405.513094 -405.512150 -405.558796  41.945 -2161.167351 -2175.665319 -2189.299207 -2000.023668
87127    gdb_87128              CC1(CC1)C1(C)CC1O       2.07126    1.473070    1.299090   1.5651   84.67 -0.2285  0.0832  0.3118  1170.8472  0.203610 -388.263062 -388.252972 -388.252027 -388.297318  39.177 -2146.385122 -2160.495289 -2173.535554 -1991.884248
87128    gdb_87129              CC1(CC1)C1(O)CC1O       2.32408    1.465280    1.169290   1.3293   78.81 -0.2377  0.0696  0.3073  1159.5389  0.180290 -424.186715 -424.177143 -424.176199 -424.220642  37.672 -1962.143459 -1974.800943 -1986.655843 -1820.551074
87129    gdb_87130              CC1(CC1O)C1(O)CC1       2.79608    1.235020    1.072320   0.8122   78.73 -0.2396  0.0737  0.3133  1220.0748  0.180113 -424.188590 -424.178882 -424.177938 -424.222956  37.805 -1963.320039 -1975.892182 -1987.747082 -1822.003129
87130    gdb_87131              CC1(CN1)C1(C)CC1O       2.05273    1.560640    1.322270   2.6465   81.50 -0.2193  0.0728  0.2921  1135.6001  0.193269 -404.310754 -404.301211 -404.300267 -404.344475  37.420 -2027.708110 -2041.272344 -2053.720240 -1879.248893
87131    gdb_87132              CC1(CN1)C1(O)CC1O       2.10511    1.564320    1.335490   3.3145   74.54 -0.2242  0.0723  0.2965  1091.5587  0.169374 -440.236329 -440.227020 -440.226076 -440.269804  36.397 -1844.672520 -1856.605858 -1867.867762 -1709.173874
87132    gdb_87133              CC1(CO1)C1(C)CC1O       2.05915    1.576750    1.355350   2.6553   77.69 -0.2291  0.0855  0.3146  1109.9783  0.179913 -424.194690 -424.185017 -424.184073 -424.228616  37.180 -1967.147844 -1979.741949 -1991.596849 -1825.554830
87133    gdb_87134              CC1(CO1)C1(O)CC1O       2.10486    1.583530    1.355350   1.8826   70.51 -0.2285  0.0659  0.2945  1069.5307  0.156154 -460.118028 -460.108601 -460.107657 -460.151735  36.105 -1782.708516 -1793.679256 -1804.348164 -1654.093016
87134    gdb_87135              CC1CC1(C)C1(C)CC1       2.55858    1.180820    1.127140   0.1675   92.43 -0.2472  0.0860  0.3332  1310.8910  0.227332 -352.341170 -352.330799 -352.329855 -352.375936  40.248 -2331.731828 -2347.443398 -2361.670282 -2164.436046
87135    gdb_87136              CC1CC1(C)C1(C)CO1       2.66449    1.172230    1.131910   1.8202   85.16 -0.2528  0.0834  0.3362  1271.3503  0.203195 -388.267324 -388.257105 -388.256161 -388.302127  38.705 -2149.059565 -2163.088784 -2176.129676 -1994.901939
87136    gdb_87137              CC1CC1(C)C1(O)CC1       2.63059    1.196620    1.130550   1.2788   85.46 -0.2439  0.0729  0.3167  1266.0459  0.203401 -388.266893 -388.256721 -388.255777 -388.301551  39.220 -2148.789109 -2162.847820 -2175.888713 -1994.540494
87137    gdb_87138              CC1CC1(O)C1(C)CC1       2.67148    1.207420    1.127190   1.3751   85.52 -0.2415  0.0676  0.3091  1264.3673  0.203446 -388.268881 -388.258749 -388.257805 -388.303484  39.134 -2150.036597 -2164.120409 -2177.161301 -1995.753469
87138    gdb_87139              CC1CC1(O)C1(C)CN1       2.71949    1.257890    1.093310   2.2919   82.45 -0.2305  0.0629  0.2934  1242.0882  0.192630 -404.311386 -404.301521 -404.300577 -404.345946  38.023 -2028.104695 -2041.466872 -2053.914768 -1880.171959
87139    gdb_87140              CC1CC1(O)C1(C)CO1       2.78475    1.261300    1.097410   1.6117   78.83 -0.2391  0.0781  0.3173  1221.5031  0.180175 -424.198040 -424.188468 -424.187524 -424.231901  36.960 -1969.249999 -1981.907483 -1993.762383 -1827.616197
87140    gdb_87141              CC1CC1(O)C1(O)CC1       2.74507    1.231810    1.122350   0.2718   78.45 -0.2422  0.0639  0.3060  1220.3187  0.179831 -424.194816 -424.184928 -424.183984 -424.229164  37.844 -1967.226910 -1979.686101 -1991.541001 -1825.898705
87141    gdb_87142              CC1NC1(C)C1(C)CN1       2.58031    1.237930    1.119790   1.4023   85.39 -0.2429  0.0690  0.3119  1261.9392  0.204557 -384.427678 -384.417410 -384.416465 -384.462848  38.695 -2088.808034 -2102.805877 -2115.846141 -1934.520513
87142    gdb_87143              CC1NC1(C)C1(C)CO1       2.70727    1.178700    1.138570   2.4902   81.81 -0.2442  0.0743  0.3185  1249.9949  0.191599 -404.311717 -404.301532 -404.300588 -404.346952  37.993 -2028.312401 -2041.473775 -2053.921671 -1880.803233
87143    gdb_87144              CC1NC1(C)C1(O)CC1       2.80567    1.232250    1.061430   2.2207   82.50 -0.2305  0.0655  0.2960  1257.7138  0.192462 -404.312330 -404.302373 -404.301429 -404.347259  38.180 -2028.697064 -2042.001510 -2054.449406 -1880.995878
87144    gdb_87145              CC1OC1(C)C1(C)CC1       2.63850    1.221740    1.132090   1.7435   85.51 -0.2557  0.0890  0.3447  1265.8056  0.202887 -388.275702 -388.265408 -388.264464 -388.310477  38.910 -2154.316836 -2168.298991 -2181.339883 -2000.141639
87145    gdb_87146              CC1OC1(C)C1(C)CN1       2.62181    1.221980    1.139500   2.5848   81.86 -0.2434  0.0784  0.3218  1245.9292  0.191431 -404.313162 -404.302885 -404.301941 -404.348219  38.160 -2029.219151 -2042.322794 -2054.770690 -1881.598287
87146    gdb_87147              CC1OC1(C)C1(C)CO1       2.62589    1.274190    1.138430   2.6394   78.29 -0.2490  0.0848  0.3338  1218.6086  0.178657 -424.199586 -424.189417 -424.188472 -424.234605  37.413 -1970.220128 -1982.502989 -1994.357261 -1829.312982
87147    gdb_87148              CC1OC1(C)C1(O)CC1       2.71586    1.233190    1.131280   1.4896   78.49 -0.2495  0.0691  0.3185  1222.7626  0.179070 -424.199535 -424.189484 -424.188540 -424.234081  37.857 -1970.188125 -1982.545032 -1994.399932 -1828.984167
87148    gdb_87149              CN1CC1(C)C1(C)CC1       2.62641    1.212450    1.173990   1.0715   89.46 -0.2210  0.0840  0.3050  1264.1310  0.215428 -368.374729 -368.364496 -368.363552 -368.409347  39.345 -2204.186231 -2219.095217 -2232.729105 -2043.174952
87149    gdb_87150              CN1CC1(C)C1(C)CN1       2.54166    1.333180    1.170720   2.7378   85.84 -0.2232  0.0794  0.3026  1218.7972  0.204345 -384.423002 -384.412905 -384.411961 -384.457410  38.365 -2085.873801 -2099.978949 -2113.019841 -1931.108119
87150    gdb_87151              CN1CC1(C)C1(C)CO1       2.73187    1.210030    1.178210   1.4210   82.11 -0.2280  0.0836  0.3117  1222.8896  0.191213 -404.301423 -404.291350 -404.290406 -404.335970  37.855 -2021.852823 -2035.084478 -2047.532374 -1873.911929
87151    gdb_87152              CN1CC1(C)C1(O)CC1       2.76303    1.290620    1.118270   2.6222   83.03 -0.2220  0.0784  0.3004  1218.8015  0.192230 -404.304957 -404.295296 -404.294352 -404.338892  37.636 -2024.070440 -2037.560629 -2050.008525 -1875.745510
87152    gdb_87153              OC1CC1(O)C1(O)CC1       2.90161    1.246170    1.091930   1.8818   71.72 -0.2305  0.0547  0.2852  1172.0816  0.156557 -460.115438 -460.106128 -460.105184 -460.149258  36.284 -1781.083268 -1792.127426 -1802.796334 -1652.538676
87153    gdb_87154                CC1(CC1O)C1CCC1       3.33301    0.963610    0.943940   1.2995   86.15 -0.2470  0.0816  0.3285  1397.7446  0.205205 -388.263722 -388.254087 -388.253143 -388.298241  37.018 -2146.799278 -2161.194962 -2174.235854 -1992.463439
87154    gdb_87155                CC1(CC1O)C1CCO1       3.23911    1.132060    0.981790   1.4869   78.59 -0.2433  0.0792  0.3225  1278.1553  0.181323 -424.190372 -424.180930 -424.179986 -424.224636  35.324 -1964.438260 -1977.177320 -1989.032220 -1823.057345
87155    gdb_87156                CC1(CC1O)C1COC1       3.42212    0.990560    0.968890   2.9417   78.28 -0.2419  0.0755  0.3174  1321.1826  0.181334 -424.181438 -424.171877 -424.170933 -424.216935  35.178 -1958.832094 -1971.496481 -1983.351381 -1818.224898
87156    gdb_87157                CC1CC1(C)C1CCC1       3.12805    1.041010    0.912890   0.1476   93.07 -0.2499  0.0861  0.3359  1438.6740  0.228673 -352.341165 -352.331248 -352.330303 -352.375685  38.292 -2331.728690 -2347.725150 -2361.951406 -2164.278541
87157    gdb_87158                CC1CC1(C)C1CCO1       2.64611    1.177850    1.092180   1.6102   85.63 -0.2414  0.0843  0.3257  1289.8438  0.204809 -388.267333 -388.257537 -388.256592 -388.302087  36.577 -2149.065213 -2163.359868 -2176.400132 -1994.876839
87158    gdb_87159                CC1CC1(C)C1COC1       3.14524    1.085200    0.949310   1.9716   85.24 -0.2419  0.0791  0.3210  1354.0255  0.204944 -388.258956 -388.249195 -388.248251 -388.293841  36.423 -2143.808570 -2158.125188 -2171.166080 -1989.702400
87159    gdb_87160                CC1CC1(O)C1CCC1       3.34462    1.033980    0.921160   1.2702   86.03 -0.2460  0.0744  0.3204  1395.0178  0.204931 -388.267980 -388.258287 -388.257342 -388.302424  37.178 -2149.471211 -2163.830500 -2176.870764 -1995.088309
87160    gdb_87161                CC1CC1(O)C1CCO1       2.77382    1.176780    1.113430   1.0455   78.51 -0.2411  0.0693  0.3104  1240.0246  0.181105 -424.192595 -424.183070 -424.182126 -424.227163  35.419 -1965.833212 -1978.520189 -1990.375089 -1824.643060
87161    gdb_87162                CC1CC1(O)C1COC1       3.34591    1.086770    0.965910   0.6960   78.29 -0.2464  0.0620  0.3083  1303.2354  0.181167 -424.185314 -424.175808 -424.174863 -424.219911  35.299 -1961.264319 -1973.963219 -1985.817491 -1820.092365
87162    gdb_87163                CC1NC1(C)C1CCO1       3.45349    1.008930    0.990480   1.3914   83.04 -0.2391  0.0688  0.3079  1349.0523  0.193454 -404.310441 -404.300704 -404.299760 -404.345597  35.789 -2027.511699 -2040.954197 -2053.402093 -1879.952958
87163    gdb_87164                CC1OC1(C)C1CCC1       3.27439    1.081480    0.929370   1.6895   86.07 -0.2539  0.0871  0.3410  1380.2468  0.204459 -388.274804 -388.265009 -388.264065 -388.309384  36.854 -2153.753333 -2168.048615 -2181.089507 -1999.455772
87164    gdb_87165                CC1OC1(C)C1CCO1       2.79352    1.185380    1.060410   3.2071   78.41 -0.2390  0.0761  0.3150  1265.6386  0.180423 -424.195066 -424.185379 -424.184435 -424.229965  35.217 -1967.383787 -1979.969108 -1991.824008 -1826.401340
87165    gdb_87166                CC1OC1(C)C1COC1       3.32981    1.095450    0.941490   3.1857   78.34 -0.2417  0.0750  0.3167  1321.3743  0.180637 -424.191310 -424.181683 -424.180739 -424.226024  35.060 -1965.026863 -1977.649834 -1989.504734 -1823.928327
87166    gdb_87167                CN1CC1(C)C1CCC1       3.32989    0.982070    0.961970   1.0810   90.32 -0.2176  0.0834  0.3010  1414.2141  0.216866 -368.374300 -368.364480 -368.363536 -368.409055  37.384 -2203.917030 -2219.085177 -2232.719065 -2042.991719
87167    gdb_87168                CN1CC1(C)C1CCO1       3.23026    1.146160    0.996350   0.9815   82.52 -0.2242  0.0790  0.3032  1298.3989  0.193079 -404.298161 -404.288548 -404.287604 -404.332922  35.610 -2019.805889 -2033.326198 -2045.774094 -1871.999282
87168    gdb_87169                CN1CC1(C)C1COC1       3.44663    1.022090    0.992670   1.8485   82.25 -0.2259  0.0789  0.3048  1327.8365  0.193171 -404.292214 -404.282553 -404.281609 -404.327335  35.485 -2016.074093 -2029.564281 -2042.012177 -1868.493389
87169    gdb_87170                OC1CC1(O)C1CCC1       3.50655    1.032520    0.927320   2.2218   78.52 -0.2321  0.0643  0.2964  1336.1361  0.181559 -424.190306 -424.181114 -424.180170 -424.224313  35.565 -1964.396844 -1977.292782 -1989.147682 -1822.854659
87170    gdb_87171                OC1CC1(O)C1CCO1       2.88400    1.180540    1.116370   2.8339   71.01 -0.2290  0.0452  0.2743  1185.6845  0.157833 -460.113320 -460.104282 -460.103338 -460.147427  33.789 -1779.754203 -1790.969044 -1801.637952 -1651.389707
87171    gdb_87172                OC1CC1(O)C1COC1       3.49726    1.092550    0.978650   2.6051   70.74 -0.2401  0.0592  0.2993  1239.1469  0.157735 -460.108177 -460.099146 -460.098202 -460.142451  33.722 -1776.526925 -1787.746158 -1798.415066 -1648.267223
87172    gdb_87173               CC(=O)CC1(C)CC1O       2.26736    1.336380    0.986970   3.5952   79.31 -0.2283 -0.0050  0.2234  1274.0921  0.179359 -424.233975 -424.223670 -424.222726 -424.269552  38.058 -1991.799535 -2003.997055 -2015.851955 -1851.242539
87173    gdb_87174               CC(=O)CC1(O)CC1O       2.51924    1.325980    1.024920   4.1915   72.17 -0.2400 -0.0260  0.2140  1213.1369  0.156156 -460.164630 -460.154991 -460.154047 -460.199137  36.063 -1811.951690 -1822.789398 -1833.458306 -1683.838198
87174    gdb_87175               CC(=O)NC1(C)CC1O       2.46466    1.287900    1.067710   3.9233   76.41 -0.2451  0.0185  0.2636  1237.2190  0.168925 -440.310196 -440.300221 -440.299277 -440.345561  36.687 -1891.024727 -1902.540145 -1913.802049 -1756.712073
87175    gdb_87176               CC(=O)OC1(C)CC1O       2.44383    1.295860    1.114230   2.5923   72.36 -0.2413  0.0079  0.2492  1202.9837  0.155100 -460.180274 -460.170007 -460.169063 -460.215866  36.678 -1821.768441 -1832.212073 -1842.880981 -1694.335796
87176    gdb_87177               CC1(CC(N)=O)CC1O       2.90149    1.052700    0.969000   4.1783   75.47 -0.2384  0.0279  0.2663  1311.4009  0.168625 -440.307760 -440.297339 -440.296395 -440.343753  37.803 -1889.496115 -1900.731664 -1911.993568 -1755.577537
87177    gdb_87178       CC1(CC([O-])=O)CC1[NH3+]       2.76921    1.089590    0.983730   5.7001   75.19 -0.2416  0.0194  0.2610  1288.9204  0.169872 -440.301913 -440.292095 -440.291150 -440.336714  36.526 -1885.827070 -1897.441006 -1908.702283 -1751.160501
87178    gdb_87179               CC1(CC1O)NC(N)=O       2.95383    1.074710    1.005480   3.5039   72.27 -0.2418  0.0533  0.2952  1271.2470  0.158240 -456.368529 -456.358749 -456.357805 -456.403003  36.822 -1779.025038 -1789.773640 -1800.442548 -1650.530648
87179    gdb_87180               CC1(CC1O)OC(N)=O       2.98094    1.099320    1.044540   2.9325   68.80 -0.2525  0.0563  0.3087  1232.8888  0.145076 -476.246945 -476.237158 -476.236214 -476.281506  36.107 -1715.000922 -1724.856579 -1734.932491 -1593.298689
87180    gdb_87181               CC1CC1(C)CC(C)=O       3.23509    0.943860    0.838990   2.6436   86.76 -0.2334 -0.0097  0.2237  1490.3660  0.202429 -388.309140 -388.298220 -388.297276 -388.346222  39.535 -2175.299482 -2188.888816 -2201.929709 -2022.571949
87181    gdb_87182               CC1CC1(C)CC(N)=O       3.51806    0.885550    0.860750   3.7560   82.89 -0.2349  0.0339  0.2688  1467.7751  0.192467 -404.381931 -404.371360 -404.370415 -404.417634  39.074 -2072.372318 -2085.291473 -2097.738742 -1925.156824
87182    gdb_87183               CC1CC1(C)NC(C)=O       3.44971    0.916240    0.882580   3.4086   83.91 -0.2349  0.0359  0.2708  1472.5949  0.191490 -404.381361 -404.370510 -404.369566 -404.417787  39.101 -2072.014638 -2084.758090 -2097.205987 -1925.252833
87183    gdb_87184               CC1CC1(C)NC(N)=O       3.54804    0.923980    0.891960   3.3941   79.98 -0.2386  0.0584  0.2970  1427.4793  0.181390 -420.443357 -420.433076 -420.432131 -420.478419  38.405 -1962.313514 -1974.525467 -1986.379740 -1821.073161
87184    gdb_87185               CC1CC1(C)OC(C)=O       3.44015    0.968720    0.921640   1.8219   79.81 -0.2561  0.0182  0.2743  1408.7740  0.178726 -424.261356 -424.250775 -424.249831 -424.297367  37.870 -2008.981359 -2021.005686 -2032.860586 -1868.696702
87185    gdb_87186               CC1CC1(C)OC(N)=O       3.52093    0.978930    0.931180   2.2923   76.07 -0.2555  0.0578  0.3133  1365.4216  0.168580 -440.325891 -440.315744 -440.314799 -440.360830  37.418 -1900.873481 -1912.280967 -1923.542243 -1766.293508
87186    gdb_87187       CC1CC1([NH3+])CC([O-])=O       3.62498    0.940280    0.848000   6.4564   75.80 -0.2409  0.0327  0.2736  1408.8819  0.170220 -440.313510 -440.303950 -440.303006 -440.348099  35.681 -1893.104292 -1904.880126 -1916.142030 -1758.304691
87187    gdb_87188               CC1CC1(O)CC(C)=O       3.78160    0.905690    0.840090   3.2100   79.93 -0.2389 -0.0231  0.2158  1476.7327  0.179187 -424.242573 -424.232328 -424.231384 -424.278065  37.696 -1997.194857 -2009.430028 -2021.284928 -1856.584523
87188    gdb_87189               CC1CC1(O)CC(N)=O       3.80731    0.932930    0.852890   4.5704   76.46 -0.2315  0.0199  0.2515  1418.0754  0.169239 -440.315273 -440.305268 -440.304323 -440.350435  37.131 -1894.210590 -1905.707182 -1916.968459 -1759.770552
87189    gdb_87190               CC1NC1(C)CC(C)=O       3.63049    0.871440    0.848960   3.7382   83.42 -0.2328 -0.0141  0.2187  1512.2246  0.190688 -404.354813 -404.343992 -404.343048 -404.391336  38.865 -2055.355529 -2068.117807 -2080.565703 -1908.654592
87190    gdb_87191               CC1NC1(C)CC(N)=O       3.39174    0.984560    0.868980   3.9411   79.82 -0.2338  0.0248  0.2585  1408.5008  0.181036 -420.428211 -420.417683 -420.416739 -420.463965  38.230 -1952.809263 -1964.866221 -1976.721121 -1812.003146
87191    gdb_87192       CC1[NH2+]C1(C)CC([O-])=O       3.55135    0.963750    0.885090   6.1455   75.92 -0.2484  0.0243  0.2727  1377.9767  0.170024 -440.312420 -440.302861 -440.301917 -440.346932  35.341 -1892.420307 -1904.196768 -1915.458672 -1757.572388
87192    gdb_87193               CC1OC1(C)CC(C)=O       3.27437    1.002320    0.876540   2.9172   79.85 -0.2386 -0.0119  0.2267  1407.8559  0.178433 -424.242286 -424.231720 -424.230776 -424.278242  37.972 -1997.014762 -2009.048502 -2020.903402 -1856.695592
87193    gdb_87194               CC1OC1(C)CC(N)=O       3.58744    0.962430    0.885140   3.4947   75.97 -0.2382  0.0308  0.2690  1383.1367  0.168581 -440.317062 -440.306855 -440.305911 -440.352683  37.172 -1895.333204 -1906.703039 -1917.964943 -1761.181192
87194    gdb_87195               CN1CC1(C)CC(C)=O       3.53666    0.900660    0.852190   1.6093   83.69 -0.2230 -0.0099  0.2131  1492.7644  0.190142 -404.345599 -404.334771 -404.333827 -404.382325  38.778 -2049.573661 -2062.331546 -2074.779442 -1903.000109
87195    gdb_87196               CN1CC1(C)CC(N)=O       3.37904    0.975790    0.858720   2.3806   80.01 -0.2244  0.0319  0.2563  1416.7197  0.180428 -420.416616 -420.406034 -420.405090 -420.453019  38.192 -1945.533296 -1957.556369 -1969.411269 -1805.134433
87196    gdb_87197               NC(=O)CC1(O)CC1O       2.55138    1.331370    1.033120   5.3181   68.69 -0.2369  0.0160  0.2529  1179.4146  0.146067 -476.237875 -476.228471 -476.227526 -476.272067  35.505 -1709.309416 -1719.405408 -1729.480692 -1587.375632
87197    gdb_87198       [NH3+]C1(CC([O-])=O)CC1O       2.84988    1.043890    0.999430   5.0113   68.29 -0.2438  0.0287  0.2725  1260.1590  0.147261 -476.237838 -476.228918 -476.227974 -476.271747  33.814 -1709.286198 -1719.685904 -1729.761816 -1587.174829
87198    gdb_87199       NC1CC1([NH3+])CC([O-])=O       3.74066    0.945000    0.858770   6.9547   72.36 -0.2390  0.0324  0.2714  1365.8061  0.159894 -456.359267 -456.350072 -456.349128 -456.393324  34.818 -1773.213050 -1784.328744 -1794.997652 -1644.456988
87199    gdb_87200       [NH3+]C1CC1(O)CC([O-])=O       2.89651    1.065790    1.012340   5.7531   68.25 -0.2445  0.0269  0.2714  1250.3902  0.147571 -476.241359 -476.232542 -476.231598 -476.275228  33.516 -1711.495657 -1721.959997 -1732.035909 -1589.359188
87200    gdb_87201                CC1(CC1O)OC1CC1       3.29788    0.958450    0.932970   0.9932   79.77 -0.2354  0.0796  0.3151  1386.8347  0.179682 -424.180825 -424.171088 -424.170144 -424.215508  36.832 -1958.447431 -1971.001376 -1982.856276 -1817.329442
87201    gdb_87202                CC1(CC2CC2)CC1O       3.77819    0.840530    0.803300   1.1985   85.90 -0.2491  0.0797  0.3288  1542.0002  0.204364 -388.261281 -388.251284 -388.250340 -388.296356  38.031 -2145.267528 -2159.436054 -2172.476946 -1991.280585
87202    gdb_87203                CC1(CC2CO2)CC1O       4.15636    0.848210    0.796020   2.6978   79.39 -0.2538  0.0786  0.3324  1489.3232  0.180329 -424.185336 -424.175560 -424.174615 -424.220226  36.321 -1961.278124 -1973.807597 -1985.661869 -1820.290030
87203    gdb_87204                CC1(CN2CC2)CC1O       3.87809    0.877280    0.836880   2.1169   83.24 -0.2312  0.0776  0.3088  1473.5906  0.192494 -404.295903 -404.286048 -404.285104 -404.330716  36.999 -2018.388974 -2031.757425 -2044.205321 -1870.614997
87204    gdb_87205                CC1CC1(C)CC1CC1       3.87766    0.825130    0.772550   0.0493   93.69 -0.2527  0.0880  0.3407  1630.5873  0.227894 -352.338990 -352.328674 -352.327730 -352.374214  39.301 -2330.363858 -2346.109941 -2360.336825 -2163.355475
87205    gdb_87206                CC1CC1(C)CC1CO1       3.69182    0.873510    0.821630   1.6962   86.52 -0.2511  0.0857  0.3367  1527.7160  0.203955 -388.261647 -388.251556 -388.250612 -388.296978  37.543 -2145.497197 -2159.606736 -2172.647629 -1991.670895
87206    gdb_87207                CC1CC1(C)CN1CC1       3.92057    0.863600    0.804800   1.0251   90.86 -0.2291  0.0850  0.3141  1560.5432  0.216157 -368.372253 -368.362114 -368.361170 -368.407456  38.195 -2202.632519 -2217.600491 -2231.234379 -2041.988332
87207    gdb_87208                CC1CC1(C)OC1CC1       3.90191    0.903730    0.841700   0.9486   87.21 -0.2350  0.0925  0.3275  1504.6567  0.203254 -388.258557 -388.248510 -388.247565 -388.293481  38.107 -2143.558194 -2157.695344 -2170.735609 -1989.476496
87208    gdb_87209                CC1CC1(O)CC1CC1       4.09635    0.853490    0.803550   1.3998   86.74 -0.2423  0.0818  0.3241  1551.2961  0.204359 -388.267338 -388.257380 -388.256436 -388.302115  38.036 -2149.068350 -2163.261349 -2176.302241 -1994.894409
87209    gdb_87210                CC1CC1(O)CC1CO1       4.03637    0.869000    0.825990   2.7168   79.51 -0.2451  0.0678  0.3129  1485.8469  0.180240 -424.189267 -424.179506 -424.178562 -424.224199  36.307 -1963.744862 -1976.283747 -1988.138647 -1822.783123
87210    gdb_87211                CC1CC1(O)CN1CC1       4.14788    0.885810    0.830730   1.0029   83.73 -0.2340  0.0811  0.3152  1492.8568  0.192597 -404.300639 -404.290824 -404.289880 -404.335539  36.927 -2021.360856 -2034.754408 -2047.202304 -1873.641473
87211    gdb_87212                CC1NC1(C)CN1CC1       3.17216    0.972150    0.881530   2.1299   87.14 -0.2310  0.0877  0.3187  1462.0852  0.204839 -384.418908 -384.408836 -384.407892 -384.454171  37.428 -2083.304780 -2097.425615 -2110.466507 -1929.075618
87212    gdb_87213                CC1OC1(C)CC1CC1       4.15902    0.841510    0.780420   1.6134   86.65 -0.2517  0.0889  0.3406  1578.1175  0.203527 -388.270716 -388.260481 -388.259537 -388.306273  37.926 -2151.188076 -2165.207254 -2178.248146 -1997.503592
87213    gdb_87214                CC1OC1(C)CC1CO1       4.27583    0.835720    0.775830   2.5725   79.10 -0.2577  0.0807  0.3383  1532.9412  0.179600 -424.193020 -424.183030 -424.182086 -424.228478  36.171 -1966.099904 -1978.495089 -1990.349989 -1825.468234
87214    gdb_87215                CC1OC1(C)CN1CC1       2.99557    0.982390    0.909550   1.7924   82.98 -0.2374  0.0814  0.3189  1424.6817  0.191866 -404.304425 -404.294413 -404.293468 -404.339753  36.788 -2023.736605 -2037.006538 -2049.453807 -1876.285795
87215    gdb_87216                CN1CC1(C)CC1CC1       2.74054    1.042000    0.958060   1.1951   89.73 -0.2176  0.0856  0.3032  1413.6903  0.216099 -368.372995 -368.362833 -368.361888 -368.408259  38.342 -2203.098130 -2218.051670 -2231.684930 -2042.492222
87216    gdb_87217                CN1CC1(C)CC1CO1       3.15934    0.950120    0.943550   1.0337   83.29 -0.2228  0.0880  0.3108  1407.1279  0.192085 -404.297347 -404.287404 -404.286460 -404.332662  36.642 -2019.295097 -2032.608328 -2045.056224 -1871.836129
87217    gdb_87218                CN1CC1(C)CN1CC1       2.84279    1.075500    0.988080   0.5790   87.05 -0.2213  0.0912  0.3125  1362.3461  0.204353 -384.408363 -384.398370 -384.397426 -384.443384  37.286 -2076.687697 -2090.858105 -2103.898998 -1922.306678
87218    gdb_87219                OC1CC1(O)CC1CC1       4.21899    0.855950    0.805330   2.3600   79.21 -0.2328  0.0643  0.2971  1491.9932  0.180776 -424.188621 -424.179049 -424.178105 -424.223311  36.546 -1963.339492 -1975.996976 -1987.851876 -1822.225895
87219    gdb_87220                OC1CC1(O)CC1CN1       4.16152    0.862550    0.834720   1.6526   74.99 -0.2373  0.0531  0.2904  1439.2167  0.169672 -440.228614 -440.219165 -440.218221 -440.263427  35.592 -1839.831288 -1851.676775 -1862.938679 -1705.172249
87220    gdb_87221                OC1CC1(O)CC1CO1       4.17066    0.873190    0.835100   2.3633   71.57 -0.2348  0.0566  0.2913  1415.2520  0.156793 -460.111422 -460.102054 -460.101110 -460.146122  34.861 -1778.563191 -1789.570954 -1800.239862 -1650.570808
87221    gdb_87222                OC1CC1(O)CN1CC1       4.26239    0.883710    0.846640   3.4545   76.13 -0.2347  0.0712  0.3059  1421.6398  0.169094 -440.224732 -440.215313 -440.214369 -440.259212  35.525 -1837.395298 -1849.259610 -1860.521514 -1702.527298
87222    gdb_87223                 CC1(CC1O)NCC#N       4.24015    0.753190    0.719010   4.7497   77.33 -0.2370  0.0241  0.2610  1577.5886  0.157366 -419.184796 -419.174822 -419.173878 -419.220169  36.127 -1800.406780 -1811.034272 -1821.703180 -1672.732544
87223    gdb_87224                 CC1(CC1O)OCC#C       4.14705    0.792960    0.747260   1.9612   78.91 -0.2468  0.0359  0.2827  1548.4590  0.154839 -422.956246 -422.946069 -422.945124 -422.991596  37.305 -1817.864708 -1828.365443 -1839.033724 -1690.536229
87224    gdb_87225                 CC1(CC1O)OCC#N       3.28531    1.002640    0.901640   2.1795   72.36 -0.2593  0.0123  0.2717  1315.9512  0.144813 -439.062991 -439.053275 -439.052331 -439.098260  35.148 -1736.243984 -1746.144821 -1756.220733 -1615.242051
87225    gdb_87226                 CC1(CCC#C)CC1O       4.28701    0.713600    0.682760   1.5585   85.47 -0.2529  0.0594  0.3124  1689.3241  0.179337 -387.043015 -387.032593 -387.031649 -387.078485  38.716 -2008.646269 -2020.770998 -2032.625898 -1868.278153
87226    gdb_87227                 CC1(CCC#N)CC1O       4.31867    0.712480    0.681620   4.5131   80.37 -0.2663  0.0390  0.3053  1655.8432  0.169147 -403.152081 -403.142039 -403.141095 -403.187366  36.574 -1928.481994 -1939.955996 -1951.217900 -1794.375163
87227    gdb_87228                 CC1CC1(C)CCC#C       4.09881    0.713840    0.681040   0.9582   92.98 -0.2506  0.0601  0.3107  1754.7218  0.202852 -351.119938 -351.109154 -351.108210 -351.155881  40.001 -2193.249377 -2206.924680 -2219.965572 -2040.063134
87228    gdb_87229                 CC1CC1(C)CCC#N       4.12956    0.712450    0.679940   4.3905   87.81 -0.2735  0.0400  0.3135  1721.4641  0.192718 -367.229149 -367.218759 -367.217815 -367.264885  37.847 -2113.176091 -2126.209452 -2138.657349 -1966.237328
87229    gdb_87230                 CC1CC1(C)NCC#N       4.05192    0.754710    0.714130   4.4542   84.66 -0.2433  0.0271  0.2704  1643.6723  0.181033 -383.264842 -383.254585 -383.253641 -383.300394  37.339 -1986.969598 -1999.197238 -2011.052138 -1846.292748
87230    gdb_87231                 CC1CC1(C)OCC#C       3.20296    0.986010    0.905740   0.9503   84.49 -0.2443  0.0351  0.2794  1401.7392  0.178805 -387.033110 -387.022766 -387.021822 -387.068730  38.378 -2002.430792 -2014.604467 -2026.459367 -1862.156803
87231    gdb_87232                 CC1CC1(C)OCC#N       3.17250    0.997670    0.889680   3.4260   79.80 -0.2652  0.0144  0.2796  1383.3728  0.168334 -403.140696 -403.130611 -403.129667 -403.176733  36.433 -1921.337804 -1932.784823 -1944.046727 -1787.702860
87232    gdb_87233                 CC1CC1(O)CCC#C       4.51848    0.711380    0.688240   1.1914   85.89 -0.2516  0.0527  0.3043  1707.6128  0.179179 -387.046777 -387.036281 -387.035337 -387.082370  38.826 -2011.006958 -2023.085251 -2034.940151 -1870.716026
87233    gdb_87234                 CC1CC1(O)CCC#N       4.54421    0.709830    0.687370   4.2845   80.80 -0.2705  0.0350  0.3056  1674.7028  0.168914 -403.155621 -403.145469 -403.144524 -403.191085  36.741 -1930.703376 -1942.108352 -1953.369629 -1796.708869
87234    gdb_87235                 CC1NC1(C)CCC#N       4.27149    0.719500    0.681640   3.2970   84.31 -0.2533  0.0348  0.2881  1693.7148  0.181316 -383.273407 -383.263108 -383.262164 -383.309192  37.051 -1992.344213 -2004.545498 -2016.400398 -1851.813572
87235    gdb_87236                 CC1OC1(C)CCC#C       4.39083    0.730110    0.689520   1.9676   85.82 -0.2546  0.0566  0.3112  1697.2251  0.178605 -387.051191 -387.040527 -387.039583 -387.087395  38.550 -2013.776782 -2025.749654 -2037.604554 -1873.869258
87236    gdb_87237                 CC1OC1(C)CCC#N       4.40162    0.731520    0.690550   4.6499   80.64 -0.2741  0.0367  0.3108  1660.3015  0.168473 -403.160056 -403.149808 -403.148864 -403.195939  36.385 -1933.486378 -1944.831114 -1956.093018 -1799.754798
87237    gdb_87238                 CN1CC1(C)CCC#C       3.39444    0.788020    0.765120   1.8212   89.62 -0.2250  0.0596  0.2846  1618.7185  0.191132 -367.154029 -367.143442 -367.142498 -367.189879  38.998 -2066.037614 -2078.947357 -2091.395253 -1919.170388
87238    gdb_87239                 CN1CC1(C)CCC#N       3.36807    0.793180    0.767260   5.1445   84.40 -0.2381  0.0401  0.2781  1580.8438  0.180938 -383.263385 -383.253165 -383.252221 -383.299065  36.864 -1986.055317 -1998.306176 -2010.161076 -1845.458788
87239    gdb_87240                 OC1CC1(O)CCC#C       4.80990    0.713070    0.691370   2.8712   78.20 -0.2399  0.0584  0.2983  1640.9813  0.155809 -422.970435 -422.960456 -422.959512 -423.005506  37.231 -1826.768433 -1837.393415 -1848.062323 -1699.264879
87240    gdb_87241                 OC1CC1(O)CCC#N       4.85074    0.712470    0.690500   5.8061   73.15 -0.2526  0.0419  0.2945  1606.6939  0.145604 -439.079810 -439.070213 -439.069269 -439.114702  35.081 -1746.798058 -1756.773569 -1766.849481 -1625.559554
87241    gdb_87242                 CC1(CC1O)OCC=O       4.40113    0.731090    0.694990   3.2304   73.28 -0.2532 -0.0275  0.2257  1620.3880  0.154389 -460.137426 -460.127127 -460.126183 -460.173678  36.324 -1794.880935 -1805.304487 -1815.973395 -1667.862446
87242    gdb_87243                 CC1(CCC=O)CC1O       4.37390    0.673440    0.645230   3.6151   80.62 -0.2478 -0.0195  0.2283  1746.9547  0.179179 -424.220598 -424.210162 -424.209218 -424.256848  37.478 -1983.405347 -1995.520663 -2007.375563 -1843.270664
87243    gdb_87244                 CC1(CNC=O)CC1O       3.55814    0.819490    0.810960   4.2720   77.34 -0.2474  0.0331  0.2805  1493.4212  0.169248 -440.294365 -440.284239 -440.283295 -440.330514  36.526 -1881.090632 -1892.511296 -1903.773200 -1747.269945
87244    gdb_87245                 CC1(COC=N)CC1O       4.71896    0.724330    0.699460   3.0712   79.08 -0.2585  0.0249  0.2834  1643.8164  0.168450 -440.261514 -440.251227 -440.250283 -440.297932  36.509 -1860.476334 -1871.795969 -1883.057873 -1726.824447
87245    gdb_87246                 CC1(COC=O)CC1O       4.56260    0.751820    0.718520   4.2265   73.98 -0.2683  0.0100  0.2783  1570.1246  0.156342 -460.165341 -460.155343 -460.154398 -460.201211  35.455 -1812.397849 -1823.010281 -1833.678562 -1685.139651
87246    gdb_87247                 CC1CC1(C)CCC=O       4.19531    0.673580    0.645370   2.9282   88.04 -0.2462 -0.0183  0.2280  1812.7026  0.202680 -388.297698 -388.286901 -388.285957 -388.334362  38.776 -2168.119524 -2181.786042 -2194.826934 -2015.129692
87247    gdb_87248                 CC1CC1(C)CNC=O       3.82997    0.794580    0.760610   3.6924   84.66 -0.2466  0.0337  0.2803  1594.9847  0.192880 -404.371686 -404.361251 -404.360307 -404.407892  37.783 -2065.943488 -2078.947985 -2091.395881 -1919.043631
87248    gdb_87249                 CC1CC1(C)COC=O       4.47850    0.742720    0.712090   4.2338   81.39 -0.2707  0.0108  0.2816  1644.7352  0.179911 -424.243237 -424.232909 -424.231965 -424.279489  36.722 -1997.611523 -2009.794610 -2021.649510 -1857.478096
87249    gdb_87250                 CC1CC1(C)OCC=O       4.19901    0.733420    0.694760   3.0489   80.59 -0.2531 -0.0260  0.2271  1682.5590  0.178013 -424.215228 -424.204631 -424.203687 -424.251739  37.559 -1980.035624 -1992.049911 -2003.904811 -1840.064721
87250    gdb_87251                 CC1CC1(O)CCC=O       4.47115    0.678170    0.654150   2.1074   81.26 -0.2481 -0.0208  0.2273  1759.9405  0.178994 -424.224729 -424.214219 -424.213274 -424.261135  37.614 -1985.997587 -1998.066467 -2009.920740 -1845.960796
87251    gdb_87252                 CC1CC1(O)CNC=O       3.50389    1.017790    0.912860   4.5476   76.86 -0.2341  0.0123  0.2464  1344.3936  0.169900 -440.302120 -440.292448 -440.291504 -440.336857  35.762 -1885.956964 -1897.662517 -1908.924421 -1751.250235
87252    gdb_87253                 CC1CC1(O)COC=N       3.55760    1.028260    0.919410   2.4715   77.46 -0.2297  0.0097  0.2394  1337.0748  0.169806 -440.277016 -440.267581 -440.266637 -440.311318  35.336 -1870.203978 -1882.058251 -1893.320155 -1735.224282
87253    gdb_87254                 CC1CC1(O)COC=O       4.38954    0.807030    0.765150   3.5257   74.10 -0.2717  0.0072  0.2789  1521.6816  0.156512 -460.170315 -460.160432 -460.159487 -460.205830  35.353 -1815.519079 -1826.203675 -1836.871955 -1688.038116
87254    gdb_87255                 CC1NC1(C)CNC=O       4.00882    0.790240    0.761330   2.7597   81.29 -0.2473  0.0275  0.2748  1575.7425  0.181362 -420.415933 -420.405567 -420.404623 -420.452272  37.049 -1945.104708 -1957.263322 -1969.118222 -1804.665683
87255    gdb_87256                 CC1NC1(C)COC=O       4.68186    0.745700    0.713480   4.4171   78.20 -0.2550  0.0051  0.2601  1621.1889  0.168384 -440.286981 -440.276747 -440.275802 -440.323414  35.942 -1876.457105 -1887.809998 -1899.071275 -1742.814631
87256    gdb_87257                 CC1OC1(C)CCC=O       4.50140    0.690020    0.652100   3.2623   80.95 -0.2488 -0.0198  0.2290  1753.2156  0.178488 -424.229099 -424.218445 -424.217501 -424.265951  37.305 -1988.739801 -2000.718320 -2012.573220 -1848.982879
87257    gdb_87258                 CC1OC1(C)CNC=O       4.27757    0.807410    0.765660   2.8262   77.55 -0.2518  0.0298  0.2816  1540.9579  0.168594 -440.303274 -440.292994 -440.292050 -440.339655  36.304 -1886.681110 -1898.005137 -1909.267041 -1753.006005
87258    gdb_87259                 CC1OC1(C)COC=N       3.70354    0.873210    0.834010   4.0497   78.12 -0.2539  0.0266  0.2805  1474.2714  0.167985 -440.270070 -440.259796 -440.258852 -440.306023  36.286 -1865.845301 -1877.173093 -1888.434997 -1731.901622
87259    gdb_87260                 CC1OC1(C)COC=O       3.73106    0.865820    0.818520   5.2004   73.49 -0.2702  0.0093  0.2794  1463.1445  0.155752 -460.173254 -460.163177 -460.162233 -460.209017  35.281 -1817.363328 -1827.926187 -1838.595095 -1690.037987
87260    gdb_87261                 CN1CC1(C)CCC=O       3.34060    0.749340    0.730500   3.3490   84.71 -0.2306 -0.0165  0.2140  1663.1322  0.191087 -404.332201 -404.321628 -404.320684 -404.368686  37.722 -2041.166295 -2054.084196 -2066.532092 -1894.441513
87261    gdb_87262                 CN1CC1(C)CNC=O       3.37120    0.894620    0.799200   4.4803   81.61 -0.2378  0.0393  0.2771  1502.2339  0.181272 -420.408210 -420.398096 -420.397152 -420.443811  36.585 -1940.258456 -1952.575202 -1964.430102 -1799.356330
87262    gdb_87263                 CN1CC1(C)COC=O       2.53618    1.082050    0.953310   4.5144   76.85 -0.2403  0.0134  0.2536  1335.8308  0.168296 -440.278009 -440.267944 -440.267000 -440.313703  35.743 -1870.827095 -1882.286037 -1893.547941 -1736.720891
87263    gdb_87264                 OC1CC1(O)CCC=O       4.76346    0.678970    0.654370   4.0591   73.40 -0.2430 -0.0160  0.2270  1693.9168  0.155717 -460.148143 -460.138178 -460.137234 -460.183882  35.968 -1801.605949 -1812.239089 -1822.907997 -1674.265548
87264    gdb_87265                 OC1CC1(O)CNC=O       3.59941    0.936870    0.832480   2.5703   69.05 -0.2419  0.0302  0.2721  1373.8079  0.145956 -476.221875 -476.212265 -476.211321 -476.257284  34.901 -1699.269272 -1709.235997 -1719.311909 -1578.099166
87265    gdb_87266                 OC1CC1(O)COC=N       3.58236    1.049230    0.933990   3.9999   69.80 -0.2345  0.0024  0.2369  1264.5203  0.146294 -476.200494 -476.191523 -476.190578 -476.234326  33.816 -1685.852502 -1696.220205 -1706.295490 -1563.692815
87266    gdb_87267                 OC1CC1(O)COC=O       4.44719    0.811770    0.767420   1.7583   66.48 -0.2530  0.0018  0.2547  1457.1994  0.133010 -496.091616 -496.082170 -496.081225 -496.126727  33.875 -1629.801515 -1638.982599 -1648.464888 -1515.181976
87267    gdb_87268              CC(=O)C1(CC1O)C=O       2.19356    1.577240    1.089220   1.8922   72.08 -0.2561 -0.0359  0.2202  1123.3014  0.132734 -458.981807 -458.972720 -458.971776 -459.015670  33.454 -1697.571232 -1706.978220 -1716.461136 -1582.424586
87268    gdb_87269              CC1CC1(C=O)C(C)=O       2.33556    1.370340    1.032200   1.1532   78.29 -0.2509 -0.0349  0.2159  1220.9695  0.156076 -423.054241 -423.044498 -423.043554 -423.088886  35.470 -1879.357452 -1890.130527 -1900.799435 -1751.586579
87269    gdb_87270              CC1CC1(C=O)C(N)=O       2.08907    1.553180    1.043560   2.0017   74.60 -0.2508 -0.0347  0.2162  1180.6028  0.146503 -439.131509 -439.122266 -439.121322 -439.165492  34.324 -1779.239646 -1789.437295 -1799.513207 -1657.430737
87270    gdb_87271              CC1NC1(C=O)C(C)=O       2.05318    1.541770    1.057980   1.8550   74.73 -0.2576 -0.0409  0.2168  1186.8000  0.144590 -439.097418 -439.087696 -439.086752 -439.132337  34.551 -1757.847237 -1767.744309 -1777.820221 -1636.625676
87271    gdb_87272              CC1NC1(C=O)C(N)=O       2.10136    1.582880    1.060460   1.5317   71.02 -0.2631 -0.0453  0.2178  1152.1378  0.135102 -455.175273 -455.166165 -455.165221 -455.209067  33.458 -1658.097779 -1667.490961 -1676.973877 -1542.547644
87272    gdb_87273              CC1OC1(C=O)C(C)=O       2.12712    1.539780    1.032620   2.1829   70.94 -0.2553 -0.0534  0.2019  1181.3098  0.131200 -458.970050 -458.960313 -458.959369 -459.005456  34.144 -1690.193609 -1699.192716 -1708.675632 -1576.015209
87273    gdb_87274              CC1OC1(C=O)C(N)=O       2.14805    1.574180    1.042640   2.6672   67.53 -0.2563 -0.0580  0.1983  1146.9143  0.121694 -475.047183 -475.038012 -475.037068 -475.081335  33.128 -1589.991089 -1598.456186 -1607.346106 -1481.403167
87274    gdb_87275              CN1CC1(C=O)C(C)=O       2.38704    1.441650    1.049260   2.8545   74.40 -0.2352 -0.0437  0.1915  1176.6161  0.143925 -439.082193 -439.072434 -439.071490 -439.116987  34.711 -1748.293412 -1758.167266 -1768.243178 -1626.993413
87275    gdb_87276              CN1CC1(C=O)C(N)=O       2.43380    1.328840    1.141680   2.7034   70.95 -0.2385 -0.0511  0.1874  1141.8875  0.133636 -455.147396 -455.137881 -455.136937 -455.182358  34.168 -1640.604710 -1649.742496 -1659.225412 -1525.787506
87276    gdb_87277              NC(=O)C1(CC1O)C=O       2.27132    1.602530    1.110190   1.7178   68.41 -0.2544 -0.0379  0.2164  1082.6016  0.123320 -475.061213 -475.052769 -475.051825 -475.094119  32.112 -1598.795041 -1607.716336 -1616.606256 -1489.425242
87277    gdb_87278               CC1CC1(C=O)C1CC1       2.64849    1.246180    0.991590   2.6855   83.58 -0.2440 -0.0210  0.2230  1279.9275  0.181038 -387.080344 -387.070911 -387.069967 -387.114766  35.406 -2032.070552 -2044.815888 -2056.670788 -1891.044807
87278    gdb_87279               CC1CC1(C=O)C1CN1       2.58491    1.234020    1.050690   1.2640   80.85 -0.2411 -0.0323  0.2088  1241.8227  0.169961 -403.117566 -403.108403 -403.107459 -403.151379  34.397 -1906.823521 -1918.849103 -1930.111007 -1771.792997
87279    gdb_87280               CC1CC1(C=O)C1CO1       2.62880    1.241900    1.056510   2.7116   77.01 -0.2474 -0.0281  0.2194  1219.6433  0.157202 -423.002198 -422.993102 -422.992158 -423.036032  33.631 -1846.700001 -1857.879074 -1868.547982 -1718.420219
87280    gdb_87281               CC1CC1(C=O)N1CC1       2.65357    1.323780    1.042270   2.9256   80.54 -0.2346 -0.0226  0.2120  1217.8097  0.168992 -403.112879 -403.103687 -403.102743 -403.146609  34.580 -1903.882386 -1915.889771 -1927.151675 -1768.799779
87281    gdb_87282               CC1NC1(C=O)C1CC1       2.18041    1.434380    1.009230   2.9363   80.12 -0.2418 -0.0232  0.2186  1247.6748  0.169480 -403.121488 -403.112127 -403.111183 -403.155893  34.677 -1909.284611 -1921.185947 -1932.447851 -1774.625572
87282    gdb_87283               CC1NC1(C=O)C1CN1       2.65348    1.286820    1.064410   2.7617   77.23 -0.2331 -0.0392  0.1939  1205.6559  0.158756 -419.162577 -419.153486 -419.152542 -419.196542  33.512 -1786.464157 -1797.645740 -1808.314648 -1657.906388
87283    gdb_87284               CC1NC1(C=O)C1CO1       2.55665    1.303110    1.076460   3.2204   73.70 -0.2506 -0.0314  0.2192  1189.1098  0.145692 -439.039827 -439.030772 -439.029828 -439.073951  32.864 -1721.708366 -1732.023986 -1742.099898 -1599.987935
87284    gdb_87285               CC1OC1(C=O)C1CC1       2.71364    1.311240    1.014970   3.2258   76.67 -0.2522 -0.0380  0.2142  1223.3477  0.156582 -423.004235 -422.994976 -422.994032 -423.038399  33.938 -1847.978237 -1859.055026 -1869.723934 -1719.905533
87285    gdb_87286               CC1OC1(C=O)C1CN1       2.74729    1.318520    1.022760   3.1180   72.93 -0.2536 -0.0465  0.2071  1194.2247  0.145534 -439.043077 -439.033996 -439.033052 -439.077077  32.896 -1723.747770 -1734.047075 -1744.122987 -1601.949528
87286    gdb_87287               CC1OC1(C=O)C1CO1       2.77834    1.313640    1.016400   4.1314   69.48 -0.2598 -0.0457  0.2141  1182.8285  0.132519 -458.921974 -458.912935 -458.911991 -458.956176  32.198 -1660.025486 -1669.462594 -1678.945510 -1545.091565
87287    gdb_87288               CN1CC1(C=O)C1CC1       2.64201    1.250480    1.067440   1.6887   81.48 -0.2310 -0.0377  0.1934  1232.9893  0.169185 -403.107427 -403.098199 -403.097255 -403.141365  34.558 -1900.461207 -1912.446002 -1923.707906 -1765.509122
87288    gdb_87289               CN1CC1(C=O)C1CN1       2.61175    1.332610    1.124880   0.6066   76.79 -0.2396 -0.0448  0.1947  1160.0341  0.158269 -419.153472 -419.144410 -419.143466 -419.187240  33.357 -1780.750688 -1791.950468 -1802.619376 -1652.069300
87289    gdb_87290               CN1CC1(C=O)C1CO1       2.76141    1.291070    1.093150   1.2341   73.84 -0.2382 -0.0438  0.1944  1160.5405  0.145174 -439.031411 -439.022411 -439.021467 -439.065237  32.731 -1716.427250 -1726.777384 -1736.853296 -1594.519822
87290    gdb_87291               OC1CC1(C=O)C1CC1       2.93499    1.223500    1.000680   3.1323   76.37 -0.2365 -0.0331  0.2034  1222.9405  0.157789 -423.006783 -422.997950 -422.997006 -423.040845  33.582 -1849.577130 -1860.921238 -1871.590146 -1721.440420
87291    gdb_87292               OC1CC1(C=O)C1CN1       2.66275    1.289790    1.091410   1.5439   72.93 -0.2479 -0.0407  0.2072  1159.0142  0.146684 -439.045163 -439.036539 -439.035595 -439.078868  32.498 -1725.056754 -1735.642831 -1745.718743 -1603.073397
87292    gdb_87293               OC1CC1(C=O)C1CO1       3.02717    1.227810    1.013430   2.2618   69.73 -0.2490 -0.0398  0.2092  1172.2775  0.133860 -458.928066 -458.919584 -458.918640 -458.961376  31.784 -1663.848271 -1673.634901 -1683.117817 -1548.354612
87293    gdb_87294               OC1CC1(C=O)N1CC1       2.33282    1.492440    1.056680   4.6413   73.74 -0.2293 -0.0142  0.2151  1156.0771  0.145105 -439.030172 -439.021144 -439.020200 -439.064216  33.456 -1715.649767 -1725.982330 -1736.058242 -1593.879135
87294    gdb_87295                CC1CC1(CC#C)C#C       2.08097    1.311690    0.950120   1.2384   88.07 -0.2411  0.0459  0.2870  1309.8733  0.155515 -348.676338 -348.666282 -348.665338 -348.711276  37.475 -1915.571624 -1926.149543 -1936.818451 -1788.496659
87295    gdb_87296                CC1CC1(CC#C)C#N       2.12202    1.308600    0.957110   4.3694   82.63 -0.2720  0.0288  0.3008  1283.0985  0.145405 -364.784340 -364.774664 -364.773720 -364.819177  35.222 -1834.739680 -1844.666872 -1854.742784 -1713.978710
87296    gdb_87297                CC1CC1(CC#N)C#C       2.07719    1.321880    0.953670   4.4126   83.12 -0.2545  0.0286  0.2832  1282.2157  0.145315 -364.784701 -364.775041 -364.774096 -364.819456  35.311 -1834.966210 -1844.903443 -1854.978727 -1714.153785
87297    gdb_87298                CC1CC1(CC#N)C#N       2.05989    1.335860    0.959860   6.2022   77.70 -0.2994  0.0100  0.3094  1257.1895  0.135153 -380.890287 -380.881002 -380.880058 -380.924897  33.134 -1752.618204 -1761.901572 -1771.384488 -1638.092164
87298    gdb_87299                CC1NC1(CC#C)C#C       2.18078    1.309050    0.950290   1.5947   84.77 -0.2406  0.0335  0.2741  1288.1694  0.144147 -364.719953 -364.710042 -364.709098 -364.754780  36.619 -1794.336258 -1804.115985 -1814.191897 -1673.569013
87299    gdb_87300                CC1NC1(CC#C)C#N       2.23323    1.304020    0.957370   3.3025   79.53 -0.2672  0.0132  0.2805  1261.7139  0.133902 -380.826025 -380.816482 -380.815538 -380.860733  34.447 -1712.293221 -1721.414692 -1730.897608 -1597.828677
87300    gdb_87301                CC1NC1(CC#N)C#C       2.17482    1.321110    0.954730   4.8518   79.87 -0.2551  0.0185  0.2736  1259.8886  0.133924 -380.828205 -380.818679 -380.817735 -380.862873  34.462 -1713.661191 -1722.793329 -1732.276245 -1599.171546
87301    gdb_87302                CC1NC1(CC#N)C#N       2.16073    1.332980    0.961090   5.9614   74.64 -0.2878 -0.0031  0.2847  1235.5755  0.123630 -396.931657 -396.922496 -396.921552 -396.966177  32.364 -1629.974080 -1638.446079 -1647.335999 -1521.768938
87302    gdb_87303                CC1OC1(CC#C)C#C       2.18349    1.334030    0.955590   2.0765   80.85 -0.2597  0.0225  0.2823  1267.6067  0.131109 -384.600662 -384.590798 -384.589853 -384.635608  35.937 -1731.751020 -1740.671688 -1750.153976 -1617.796013
87303    gdb_87304                CC1OC1(CC#C)C#N       2.22777    1.331990    0.963310   4.2528   75.69 -0.2770  0.0016  0.2786  1240.8408  0.120814 -400.705384 -400.695873 -400.694929 -400.740195  33.833 -1648.860846 -1657.113845 -1666.003765 -1541.198500
87304    gdb_87305                CC1OC1(CC#N)C#C       2.19384    1.339400    0.957720   5.1638   75.99 -0.2758  0.0070  0.2828  1241.1296  0.120894 -400.707772 -400.698308 -400.697364 -400.742514  33.788 -1650.359338 -1658.641829 -1667.531749 -1542.653693
87305    gdb_87306                CC1OC1(CC#N)C#N       2.15868    1.360620    0.965340   6.6653   70.84 -0.3156 -0.0156  0.3000  1216.1224  0.110509 -416.809755 -416.800623 -416.799679 -416.844391  31.774 -1565.750417 -1573.352061 -1581.648985 -1464.355630
87306    gdb_87307                CN1CC1(CC#C)C#C       1.85728    1.608880    1.056550   1.4502   84.29 -0.2344  0.0355  0.2699  1200.7440  0.143649 -364.705461 -364.695670 -364.694726 -364.739918  36.425 -1785.242397 -1795.097426 -1805.173338 -1664.242974
87307    gdb_87308                CN1CC1(CC#C)C#N       1.88538    1.605330    1.065620   4.7694   78.87 -0.2570  0.0169  0.2739  1174.2051  0.133388 -380.812130 -380.802676 -380.801732 -380.846491  34.307 -1703.573983 -1712.751303 -1722.234219 -1588.891694
87308    gdb_87309                CN1CC1(CC#N)C#C       1.85972    1.624350    1.061330   4.0121   79.49 -0.2484  0.0180  0.2664  1174.6683  0.133291 -380.812926 -380.803473 -380.802529 -380.847338  34.358 -1704.073481 -1713.251427 -1722.734343 -1589.423194
87309    gdb_87310                CN1CC1(CC#N)C#N       1.88504    1.617910    1.067110   6.1857   74.06 -0.2717 -0.0019  0.2698  1150.2994  0.123115 -396.916999 -396.907926 -396.906981 -396.951174  32.252 -1620.776053 -1629.303273 -1638.192566 -1512.354421
87310    gdb_87311                NC1CC1(CC#N)C#N       1.95268    1.411950    0.971740   6.7963   74.55 -0.2741  0.0126  0.2867  1220.2796  0.124491 -396.937539 -396.928544 -396.927600 -396.971779  32.514 -1633.665088 -1642.241254 -1651.131174 -1525.284244
87311    gdb_87312                OC1CC1(CC#C)C#C       2.73413    1.238760    0.994380   1.5147   81.39 -0.2297  0.0256  0.2553  1207.6870  0.132159 -384.600329 -384.590829 -384.589885 -384.634230  35.985 -1731.542060 -1740.691141 -1750.174057 -1616.931306
87312    gdb_87313                OC1CC1(CC#C)C#N       2.73724    1.246880    1.000800   4.2606   75.63 -0.2575  0.0097  0.2673  1178.4274  0.121999 -400.707552 -400.698437 -400.697493 -400.741303  33.744 -1650.221286 -1658.722778 -1667.612698 -1541.893779
87313    gdb_87314                OC1CC1(CC#N)C#C       1.97923    1.407020    0.972930   4.5482   75.65 -0.2587  0.0260  0.2846  1218.2443  0.121681 -400.708240 -400.698918 -400.697974 -400.742689  34.024 -1650.653012 -1659.024609 -1667.914529 -1542.763507
87314    gdb_87315                OC1CC1(CC#N)C#N       1.96509    1.422660    0.980200   6.0844   70.35 -0.3010  0.0059  0.3069  1192.8039  0.111388 -416.813209 -416.804228 -416.803284 -416.847576  31.906 -1567.917833 -1575.614231 -1583.911155 -1466.354246
87315    gdb_87316                CC1CC1(CC#C)C=O       2.10726    1.293170    0.934320   2.6571   82.64 -0.2484 -0.0235  0.2249  1307.8203  0.155702 -385.860097 -385.850135 -385.849190 -385.895310  36.113 -1894.206198 -1904.842475 -1915.510756 -1767.047774
87316    gdb_87317                CC1CC1(CC#N)C=O       2.08672    1.301210    0.935950   4.4861   77.61 -0.2641 -0.0383  0.2258  1282.2844  0.145489 -401.967275 -401.957704 -401.956760 -402.002387  33.987 -1812.857186 -1822.849639 -1832.925551 -1692.012758
87317    gdb_87318                CC1NC1(CC#C)C=O       2.20011    1.308700    0.940090   2.2690   79.51 -0.2561 -0.0359  0.2202  1280.3549  0.144656 -401.904341 -401.894612 -401.893668 -401.939277  35.088 -1773.365534 -1783.258841 -1793.334753 -1652.410665
87318    gdb_87319                CC1NC1(CC#N)C=O       2.16509    1.319550    0.941250   4.9263   74.48 -0.2762 -0.0513  0.2249  1256.1292  0.134236 -418.011174 -418.001774 -418.000830 -418.046117  33.060 -1691.800032 -1701.010609 -1710.493525 -1577.226929
87319    gdb_87320                CC1OC1(CC#C)C=O       2.12862    1.343260    0.989810   2.8802   75.52 -0.2557 -0.0381  0.2176  1242.6169  0.131459 -421.782973 -421.773278 -421.772334 -421.818133  34.587 -1709.476961 -1718.503050 -1727.985966 -1595.400217
87320    gdb_87321                CC1OC1(CC#N)C=O       2.07740    1.377000    0.994200   5.8802   70.63 -0.2738 -0.0535  0.2203  1214.8955  0.121245 -437.889822 -437.880519 -437.879574 -437.924871  32.460 -1627.921498 -1636.304391 -1645.193684 -1520.152475
87321    gdb_87322                CN1CC1(CC#C)C=O       1.86929    1.655560    1.048190   3.0728   78.60 -0.2416 -0.0259  0.2157  1184.5416  0.143922 -401.890010 -401.880315 -401.879371 -401.924627  35.179 -1764.372703 -1774.287345 -1784.363257 -1643.217658
87322    gdb_87323                CN1CC1(CC#N)C=O       1.86697    1.684780    1.056430   5.2352   73.75 -0.2565 -0.0403  0.2162  1156.0436  0.133746 -417.997360 -417.988059 -417.987115 -418.031826  33.051 -1683.131623 -1692.404323 -1701.887239 -1568.259198
87323    gdb_87324                OC1CC1(CC#C)C=O       2.07482    1.336670    0.952160   2.4048   75.06 -0.2528 -0.0281  0.2246  1246.5862  0.132015 -421.783019 -421.773315 -421.772371 -421.818102  34.897 -1709.505826 -1718.526268 -1728.009184 -1595.380764
87324    gdb_87325                OC1CC1(CC#N)C=O       2.05338    1.345740    0.958000   3.9516   70.19 -0.2687 -0.0427  0.2260  1219.2586  0.121715 -437.890760 -437.881438 -437.880494 -437.925764  32.783 -1628.510102 -1636.881072 -1645.770992 -1520.712841
87325    gdb_87326                CC1CC1(CC=O)C#C       1.85858    1.330010    0.904510   2.6814   83.31 -0.2379 -0.0207  0.2172  1341.4015  0.155408 -385.855679 -385.845601 -385.844657 -385.891381  36.319 -1891.433863 -1901.997349 -1912.666257 -1764.582291
87326    gdb_87327                CC1CC1(CC=O)C#N       1.88260    1.329590    0.911250   3.8067   77.80 -0.2587 -0.0345  0.2242  1313.9585  0.145242 -401.962808 -401.953095 -401.952151 -401.998453  34.126 -1810.054103 -1819.957450 -1830.033362 -1689.544137
87327    gdb_87328                CC1CC1(NC=O)C#C       1.77566    1.596540    1.048710   3.4362   80.43 -0.2461  0.0186  0.2648  1214.9978  0.145144 -401.926290 -401.916617 -401.915673 -401.961095  35.355 -1787.138729 -1797.067177 -1807.143089 -1666.101656
87328    gdb_87329                CC1CC1(NC=O)C#N       1.80761    1.589100    1.057180   5.0819   74.86 -0.2674  0.0015  0.2690  1187.6298  0.134933 -418.032908 -418.023612 -418.022668 -418.067511  33.205 -1705.438313 -1714.714151 -1724.197067 -1590.651856
87329    gdb_87330                CC1CC1(OC=N)C#C       1.87938    1.464000    0.960590   3.1057   81.90 -0.2515  0.0168  0.2682  1278.2875  0.144364 -401.896180 -401.886402 -401.885458 -401.931174  35.373 -1768.244433 -1778.106992 -1788.182904 -1647.325959
87330    gdb_87331                CC1CC1(OC=N)C#N       1.90041    1.460140    0.964540   3.7604   76.50 -0.2810 -0.0016  0.2795  1253.7411  0.134047 -418.001006 -417.991588 -417.990644 -418.035841  33.281 -1685.419521 -1694.618802 -1704.101718 -1570.778646
87331    gdb_87332                CC1CC1(OC=O)C#C       1.88087    1.458540    0.959240   3.8517   77.03 -0.2587 -0.0011  0.2576  1256.9342  0.132123 -421.798785 -421.789205 -421.788261 -421.833505  34.369 -1719.399133 -1728.497386 -1737.980302 -1605.046285
87332    gdb_87333                CC1CC1(OC=O)C#N       1.90113    1.453420    0.962580   4.5300   71.74 -0.2916 -0.0201  0.2715  1233.1693  0.121766 -437.902481 -437.893252 -437.892308 -437.937039  32.312 -1635.865135 -1644.294463 -1653.184383 -1527.788005
87333    gdb_87334                CC1NC1(CC=O)C#C       2.12946    1.233380    0.896620   3.4255   80.11 -0.2396 -0.0217  0.2179  1330.5125  0.144027 -401.899731 -401.889798 -401.888853 -401.935258  35.453 -1770.472718 -1780.238013 -1790.313297 -1649.888706
87334    gdb_87335                CC1NC1(CC=O)C#N       2.10895    1.237570    0.895990   4.8290   74.84 -0.2578 -0.0372  0.2206  1311.9957  0.133646 -418.004396 -417.994795 -417.993851 -418.039898  33.389 -1687.546776 -1696.631224 -1706.114140 -1573.324450
87335    gdb_87336                CC1OC1(CC=O)C#C       1.88412    1.368990    0.901530   3.6108   76.17 -0.2493 -0.0254  0.2238  1306.1879  0.131034 -421.779997 -421.770147 -421.769202 -421.815554  34.780 -1707.609494 -1716.538319 -1726.020608 -1593.781871
87336    gdb_87337                CC1OC1(CC=O)C#N       2.41930    1.276310    0.963120   2.2294   70.60 -0.2725 -0.0431  0.2294  1212.8887  0.121096 -437.883241 -437.873925 -437.872981 -437.918072  32.519 -1623.791862 -1632.166597 -1641.056517 -1515.886041
87337    gdb_87338                CN1CC1(CC=O)C#C       1.92765    1.462730    0.985940   2.1456   79.71 -0.2367 -0.0271  0.2096  1238.1118  0.143442 -401.884242 -401.874377 -401.873433 -401.919573  35.354 -1760.753231 -1770.561197 -1780.637109 -1640.046227
87338    gdb_87339                CN1CC1(CC=O)C#N       1.94763    1.463660    0.993020   3.9051   74.22 -0.2586 -0.0414  0.2172  1211.7544  0.133252 -417.989922 -417.980447 -417.979503 -418.024961  33.231 -1678.464211 -1687.627725 -1697.110641 -1563.951348
87339    gdb_87340                NC1CC1(NC=O)C#N       2.08243    1.492740    1.052380   7.3829   71.57 -0.2564  0.0135  0.2699  1155.9716  0.124119 -434.077236 -434.068140 -434.067196 -434.111662  32.658 -1584.650360 -1593.162520 -1602.052440 -1476.130209
87340    gdb_87341                NC1CC1(OC=N)C#N       2.48835    1.390950    1.060920   4.2678   72.64 -0.2324 -0.0081  0.2244  1136.3622  0.123952 -434.041857 -434.032980 -434.032036 -434.075568  32.486 -1562.449719 -1571.099303 -1579.989223 -1453.480899
87341    gdb_87342                NC1CC1(OC=O)C#N       1.90658    1.460160    0.960940   3.4351   69.11 -0.2574 -0.0227  0.2347  1207.9120  0.110925 -453.945442 -453.936382 -453.935437 -453.979772  31.898 -1514.219378 -1521.865575 -1530.161871 -1412.376549
87342    gdb_87343                OC1CC1(CC=O)C#C       1.84603    1.386600    0.924740   3.0135   75.88 -0.2398 -0.0198  0.2200  1274.4349  0.131719 -421.778106 -421.768303 -421.767359 -421.813770  35.066 -1706.422874 -1715.381193 -1724.864109 -1592.662395
87343    gdb_87344                OC1CC1(CC=O)C#N       2.68805    1.288010    1.016820   3.4471   70.57 -0.2556 -0.0609  0.1947  1156.0000  0.122508 -437.887862 -437.879057 -437.878113 -437.921516  31.985 -1626.691581 -1635.386973 -1644.276893 -1518.047182
87344    gdb_87345                OC1CC1(NC=O)C#C       1.79826    1.619030    1.059140   2.1097   73.05 -0.2406  0.0087  0.2492  1160.6872  0.121417 -437.846946 -437.837522 -437.836578 -437.881526  34.161 -1601.016422 -1609.323387 -1618.213307 -1492.953098
87345    gdb_87346                OC1CC1(OC=N)C#C       1.88149    1.507340    0.974050   3.4982   74.44 -0.2527  0.0051  0.2578  1219.2197  0.120663 -437.817194 -437.807778 -437.806833 -437.851859  34.082 -1582.346775 -1590.658759 -1599.548051 -1474.336788
87346    gdb_87347                OC1CC1(OC=N)C#N       2.66053    1.388090    1.060270   4.7640   68.60 -0.2494 -0.0198  0.2295  1109.5422  0.111540 -453.922690 -453.914285 -453.913341 -453.955891  30.879 -1499.942293 -1507.999508 -1516.296432 -1397.391007
87347    gdb_87348                OC1CC1(OC=O)C#C       1.88980    1.494140    0.971110   3.3138   69.68 -0.2592 -0.0134  0.2458  1199.6703  0.108279 -457.719019 -457.709718 -457.708774 -457.753506  33.204 -1533.012017 -1540.507612 -1548.804536 -1431.627898
87348    gdb_87349                OC1CC1(OC=O)C#N       1.91365    1.485770    0.974130   3.1203   64.58 -0.2854 -0.0325  0.2529  1176.6301  0.097832 -473.821403 -473.812431 -473.811486 -473.855754  31.188 -1448.654727 -1455.467592 -1463.170893 -1353.562641
87349    gdb_87350                CC1CC1(CC=O)C=O       2.11289    1.192780    0.877180   3.4729   77.92 -0.2535 -0.0432  0.2104  1356.4137  0.155612 -423.037714 -423.027753 -423.026809 -423.073597  34.939 -1868.986611 -1879.622888 -1890.291796 -1741.992594
87350    gdb_87351                CC1CC1(NC=O)C=O       1.95503    1.478200    1.029710   4.5360   74.50 -0.2491 -0.0286  0.2205  1210.7891  0.145271 -439.111625 -439.102001 -439.101056 -439.146832  34.104 -1766.762257 -1776.720825 -1786.796109 -1645.721419
87351    gdb_87352                CC1CC1(OC=N)C=O       2.08930    1.318200    0.933660   2.0781   76.30 -0.2567 -0.0402  0.2166  1288.4446  0.144557 -439.080090 -439.070453 -439.069509 -439.115095  34.086 -1746.973761 -1756.924171 -1767.000083 -1625.806166
87352    gdb_87353                CC1CC1(OC=O)C=O       2.09653    1.311200    0.930280   2.3054   71.47 -0.2683 -0.0477  0.2205  1267.0929  0.132267 -458.982357 -458.972898 -458.971953 -459.017136  33.118 -1697.916362 -1707.089916 -1716.572205 -1583.344514
87353    gdb_87354                CC1NC1(CC=O)C=O       2.12184    1.228540    0.887370   3.2075   74.72 -0.2504 -0.0506  0.1998  1325.8294  0.144568 -439.082725 -439.072991 -439.072046 -439.118429  33.915 -1748.627247 -1758.516789 -1768.592073 -1627.898281
87354    gdb_87355                CC1OC1(CC=O)C=O       2.11241    1.358220    0.967890   2.4426   70.54 -0.2597 -0.0495  0.2102  1228.4500  0.131830 -458.962980 -458.953497 -458.952552 -458.998084  33.161 -1685.757120 -1694.915614 -1704.397903 -1571.389213
87355    gdb_87356                CN1CC1(CC=O)C=O       1.83906    1.584960    0.992400   3.1399   73.86 -0.2452 -0.0370  0.2082  1212.4670  0.144003 -439.068758 -439.059049 -439.058105 -439.104183  33.981 -1739.862829 -1749.768058 -1759.843970 -1618.958787
87356    gdb_87357                OC1CC1(CC=O)C=O       2.13003    1.303350    0.974140   1.1353   71.01 -0.2537 -0.0351  0.2186  1224.0682  0.132135 -458.960077 -458.950425 -458.949480 -458.996048  33.600 -1683.935462 -1692.987907 -1702.470195 -1570.111604
87357    gdb_87358                OC1CC1(NC=O)C=O       2.06935    1.511620    1.024870   4.9219   67.52 -0.2479 -0.0277  0.2202  1153.2077  0.121652 -475.034155 -475.024842 -475.023897 -475.068818  32.828 -1581.815902 -1590.191892 -1599.081185 -1473.548637
87358    gdb_87359                OC1CC1(OC=N)C=O       2.15409    1.330010    0.947560   2.5709   69.12 -0.2579 -0.0453  0.2126  1229.6830  0.120755 -475.000513 -474.991196 -474.990252 -475.035242  32.871 -1560.705244 -1569.078724 -1577.968644 -1452.479395
87359    gdb_87360                OC1CC1(OC=O)C=O       2.14516    1.326080    0.941860   1.2658   64.49 -0.2670 -0.0533  0.2137  1210.8289  0.108338 -494.901881 -494.892664 -494.891720 -494.936472  32.017 -1511.083715 -1518.631393 -1526.928317 -1409.508833
87360    gdb_87361               CC1CC(=O)C11CC1O       2.00665    1.586160    1.110350   2.9059   77.40 -0.2343 -0.0176  0.2167  1165.4144  0.156885 -423.021256 -423.011951 -423.011007 -423.055604  34.492 -1858.659068 -1869.706991 -1880.375899 -1730.701825
87361    gdb_87362               CC1CC(=O)C11CN1C       2.01735    1.623430    1.104450   3.9359   81.37 -0.2264 -0.0251  0.2013  1185.0126  0.168770 -403.127784 -403.118444 -403.117500 -403.161981  34.736 -1913.235408 -1925.149921 -1936.411825 -1778.445847
87362    gdb_87363               CC1CC11C(C)CC1=O       2.06298    1.584550    1.074120   3.0173   84.49 -0.2324 -0.0145  0.2178  1213.3192  0.180948 -387.098141 -387.088742 -387.087798 -387.132399  35.508 -2043.238330 -2056.005001 -2067.859901 -1902.109673
87363    gdb_87364               CC1CC11C(C)NC1=O       2.13415    1.583620    1.077110   3.7507   80.83 -0.2410  0.0362  0.2772  1189.1761  0.170055 -403.167329 -403.157943 -403.156999 -403.201378  35.003 -1938.050251 -1949.935899 -1961.197803 -1803.167819
87364    gdb_87365               CC1CC11C(C)OC1=N       2.17531    1.578890    1.091720   2.9089   81.43 -0.2510  0.0298  0.2808  1184.1219  0.170186 -403.146921 -403.137840 -403.136895 -403.180456  34.415 -1925.244048 -1937.321086 -1948.582362 -1790.039076
87365    gdb_87366               CC1CC11C(C)OC1=O       2.18898    1.575870    1.091950   4.5096   76.24 -0.2647  0.0131  0.2778  1165.3503  0.158246 -423.051921 -423.043000 -423.042056 -423.085385  33.328 -1877.901631 -1889.190518 -1899.859426 -1749.389670
87366    gdb_87367               CC1CC11C(O)CC1=O       2.15070    1.610580    1.093090   3.2361   78.08 -0.2341 -0.0176  0.2166  1155.4187  0.157146 -423.022821 -423.013580 -423.012636 -423.056995  34.430 -1859.641119 -1870.729203 -1881.398111 -1731.574690
87367    gdb_87368               CC1CC11N(C)CC1=O       2.15317    1.611880    1.093260   2.7701   81.61 -0.2151 -0.0192  0.1959  1177.1713  0.169113 -403.125523 -403.116312 -403.115367 -403.159359  34.628 -1911.816610 -1923.812072 -1935.073349 -1776.800519
87368    gdb_87369               CC1NC(=O)C11CC1O       2.07790    1.585120    1.110360   3.3598   73.76 -0.2422  0.0310  0.2732  1142.3892  0.146339 -439.089855 -439.080747 -439.079803 -439.123623  33.776 -1753.101386 -1763.383749 -1773.459661 -1631.157562
87369    gdb_87370               CC1NC(=O)C11CN1C       2.08621    1.602260    1.123760   4.7924   77.67 -0.2298  0.0256  0.2554  1159.5507  0.157965 -419.196960 -419.187650 -419.186706 -419.231150  34.170 -1808.039799 -1819.083958 -1829.752866 -1679.623220
87370    gdb_87371               CC1NC11C(C)CC1=O       2.07857    1.618340    1.060740   2.1996   81.33 -0.2402 -0.0273  0.2129  1196.6849  0.169559 -403.141999 -403.132699 -403.131755 -403.176104  34.716 -1922.155448 -1934.095062 -1945.356966 -1787.308157
87371    gdb_87372               CC1NC11C(C)NC1=O       2.16262    1.597720    1.072620   2.9035   77.43 -0.2451  0.0228  0.2679  1171.6329  0.158803 -419.211718 -419.202485 -419.201540 -419.245606  34.146 -1817.300577 -1828.393054 -1839.061334 -1688.694490
87372    gdb_87373               CC1NC11C(C)OC1=N       2.20289    1.595940    1.084670   1.9347   78.15 -0.2522  0.0162  0.2683  1167.2275  0.158831 -419.191471 -419.182498 -419.181554 -419.224971  33.612 -1804.595402 -1815.851031 -1826.519939 -1675.745842
87373    gdb_87374               CC1NC11C(C)OC1=O       2.21702    1.590500    1.086780   3.4616   73.03 -0.2664 -0.0013  0.2651  1147.9907  0.146869 -439.095066 -439.086268 -439.085323 -439.128465  32.522 -1756.371336 -1766.848226 -1776.923510 -1634.195961
87374    gdb_87375               CC1NC11C(O)CC1=O       2.18224    1.631360    1.086190   2.3543   74.91 -0.2413 -0.0304  0.2109  1136.5581  0.145895 -439.065803 -439.056745 -439.055801 -439.099574  33.566 -1738.008540 -1748.322278 -1758.398190 -1616.066598
87375    gdb_87376               CC1OC(=N)C11CC1O       2.14255    1.564020    1.122070   2.9966   74.38 -0.2533  0.0264  0.2796  1139.8430  0.146352 -439.069169 -439.060275 -439.059331 -439.102679  33.270 -1740.120735 -1750.537384 -1760.613296 -1618.015014
87376    gdb_87377               CC1OC(=N)C11CN1C       2.13859    1.595380    1.132550   3.7257   78.58 -0.2429  0.0174  0.2603  1156.6831  0.158086 -419.176226 -419.167252 -419.166307 -419.209722  33.547 -1795.029028 -1806.284029 -1816.952309 -1666.176957
87377    gdb_87378               CC1OC(=O)C11CC1O       2.15453    1.558470    1.122620   4.7744   69.27 -0.2649  0.0095  0.2744  1121.6341  0.134362 -458.973671 -458.964910 -458.963966 -459.007170  32.201 -1692.465819 -1702.077374 -1711.560290 -1577.090759
87378    gdb_87379               CC1OC(=O)C11CN1C       2.14948    1.588770    1.131890   5.1168   73.27 -0.2485  0.0000  0.2486  1139.3213  0.146121 -439.080655 -439.071820 -439.070876 -439.114101  32.502 -1747.328303 -1757.781976 -1767.857888 -1625.182422
87379    gdb_87380               CC1OC11C(C)CC1=O       2.12009    1.597310    1.055970   3.6104   77.14 -0.2375 -0.0359  0.2016  1186.2728  0.156604 -423.020193 -423.010995 -423.010051 -423.054235  34.110 -1857.992026 -1869.107093 -1879.776001 -1729.842765
87380    gdb_87381               CC1OC11C(C)NC1=N       2.20527    1.580070    1.092270   4.0680   78.57 -0.2341  0.0169  0.2510  1168.8196  0.157915 -419.184670 -419.175479 -419.174535 -419.218286  34.474 -1800.327714 -1811.446546 -1822.115454 -1671.550944
87381    gdb_87382               CC1OC11C(C)NC1=O       2.21473    1.575620    1.072770   4.4362   73.51 -0.2429  0.0145  0.2573  1158.6853  0.145767 -439.090691 -439.081506 -439.080562 -439.124646  33.575 -1753.625984 -1763.860028 -1773.935940 -1631.799504
87382    gdb_87383               CC1OC11C(C)OC1=N       2.24999    1.580960    1.081700   3.3667   74.42 -0.2655  0.0056  0.2710  1155.2077  0.145826 -439.070122 -439.061228 -439.060284 -439.103593  32.984 -1740.718751 -1751.135401 -1761.211313 -1618.588557
87383    gdb_87384               CC1OC11C(C)OC1=O       2.26579    1.575060    1.081410   4.6268   69.17 -0.2673 -0.0120  0.2553  1136.8183  0.133847 -458.973423 -458.964675 -458.963731 -459.006843  31.931 -1692.310197 -1701.929910 -1711.412826 -1576.885564
87384    gdb_87385               CC1OC11C(O)CC1=O       2.23443    1.608480    1.081730   3.7191   70.68 -0.2394 -0.0393  0.2001  1125.4253  0.132857 -458.944081 -458.935100 -458.934155 -458.977805  32.998 -1673.897828 -1683.371331 -1692.853620 -1558.663958
87385    gdb_87386               CN1CC(=O)C11CC1O       2.22775    1.640850    1.115930   2.5512   74.55 -0.2140 -0.0223  0.1917  1115.6487  0.145196 -439.047097 -439.038056 -439.037112 -439.080750  33.579 -1726.270356 -1736.594762 -1746.670674 -1604.254369
87386    gdb_87387               CN1CC11C(O)CC1=O       2.22205    1.629380    1.134100   4.3900   74.97 -0.2285 -0.0275  0.2010  1116.0778  0.145264 -439.048993 -439.039961 -439.039017 -439.082789  33.489 -1727.460113 -1737.790167 -1747.866079 -1605.533860
87387    gdb_87388               OC1CC11C(O)CC1=O       2.24405    1.624180    1.111110   2.0482   70.40 -0.2413 -0.0307  0.2105  1093.1696  0.133962 -458.946441 -458.937711 -458.936766 -458.980594  32.584 -1675.378749 -1685.009757 -1694.492046 -1560.414080
87388    gdb_87389                CC1CC(C)C11CC1O       2.05762    1.464320    1.051600   1.4835   85.85 -0.2415  0.0692  0.3107  1270.3416  0.204172 -388.269541 -388.259639 -388.258695 -388.304027  37.960 -2150.450753 -2164.678892 -2177.719784 -1996.094206
87389    gdb_87390                CC1CC(O)C11CC1O       2.08152    1.482590    1.052930   1.2751   78.60 -0.2419  0.0653  0.3072  1219.4348  0.180895 -424.195920 -424.186340 -424.185396 -424.230039  36.621 -1967.919680 -1980.572144 -1992.427044 -1826.447776
87390    gdb_87391                CC1CC(O)C11CN1C       2.02441    1.536980    1.071380   2.6083   82.85 -0.2226  0.0707  0.2933  1236.2366  0.192710 -404.307131 -404.297415 -404.296471 -404.341220  37.002 -2025.434645 -2038.890320 -2051.338216 -1877.206351
87391    gdb_87392                CC1CC11C(C)CC1C       2.01426    1.428220    1.160810   0.0193   92.82 -0.2518  0.0791  0.3309  1277.9137  0.227873 -352.343705 -352.333534 -352.332590 -352.378510  39.154 -2333.322563 -2349.159635 -2363.386519 -2166.051254
87392    gdb_87393                CC1CC11C(C)CC1O       1.89171    1.574430    1.101120   1.5487   85.95 -0.2489  0.0732  0.3221  1246.1145  0.204772 -388.271188 -388.261454 -388.260510 -388.305265  37.767 -2151.484260 -2165.817821 -2178.858713 -1996.871062
87393    gdb_87394                CC1CC11C(C)OC1C       2.04472    1.478370    1.151220   1.6880   85.88 -0.2364  0.0803  0.3167  1237.0242  0.203765 -388.273116 -388.263172 -388.262227 -388.307639  37.666 -2152.694097 -2166.895881 -2179.936146 -1998.360769
87394    gdb_87395                CC1CC11C(O)CC1O       1.98330    1.585110    1.134310   1.8192   79.28 -0.2509  0.0628  0.3137  1183.3973  0.181123 -424.197187 -424.187619 -424.186675 -424.231233  36.635 -1968.714734 -1981.374728 -1993.229628 -1827.197021
87395    gdb_87396                CC1NC11C(C)CC1O       1.92340    1.582520    1.091160   1.3926   82.49 -0.2363  0.0691  0.3054  1229.8764  0.193579 -404.317526 -404.307955 -404.307010 -404.351409  36.907 -2031.957601 -2045.504265 -2057.951534 -1883.600040
87396    gdb_87397                CC1NC11C(C)OC1C       2.06662    1.489640    1.136750   1.8328   82.48 -0.2387  0.0703  0.3091  1223.3369  0.192511 -404.318434 -404.308651 -404.307707 -404.352775  36.829 -2032.527379 -2045.941011 -2058.388907 -1884.457218
87397    gdb_87398                CC1NC11C(O)CC1O       1.98294    1.602070    1.119310   0.4353   75.36 -0.2349  0.0579  0.2928  1169.9179  0.169771 -440.242926 -440.233448 -440.232503 -440.276963  35.822 -1848.812196 -1860.639486 -1871.900763 -1713.666211
87398    gdb_87399                CC1OC(C)C11CC1O       2.19591    1.428510    1.101430   2.7879   78.95 -0.2371  0.0722  0.3093  1213.4817  0.180212 -424.196506 -424.186816 -424.185871 -424.230859  36.411 -1968.287400 -1980.870838 -1992.725111 -1826.962333
87399    gdb_87400                CC1OC(C)C11CN1C       2.15328    1.471450    1.112650   1.6434   82.99 -0.2316  0.0789  0.3105  1231.7595  0.191979 -404.309109 -404.299282 -404.298338 -404.343505  36.744 -2026.675857 -2040.061879 -2052.509775 -1878.640209
87400    gdb_87401                CC1OC11C(C)CC1C       1.94598    1.555400    1.072350   1.6859   85.95 -0.2474  0.0740  0.3214  1270.5389  0.203837 -388.277426 -388.267515 -388.266571 -388.311777  37.704 -2155.398661 -2169.621153 -2182.662045 -2000.957401
87401    gdb_87402                CC1OC11C(C)CC1O       1.95697    1.599170    1.091500   1.9425   79.12 -0.2465  0.0609  0.3074  1212.9626  0.180294 -424.201469 -424.191760 -424.190816 -424.235628  36.561 -1971.401727 -1983.973242 -1995.828143 -1829.954923
87402    gdb_87403                CC1OC11C(C)OC1C       2.09909    1.492680    1.123460   1.9552   78.74 -0.2474  0.0759  0.3233  1212.7418  0.179632 -424.203538 -424.193773 -424.192829 -424.237966  36.221 -1972.700043 -1985.236418 -1997.091318 -1831.422040
87403    gdb_87404                CC1OC11C(O)CC1O       2.02249    1.609760    1.113200   2.5833   71.86 -0.2452  0.0500  0.2952  1155.8353  0.157002 -460.126635 -460.117303 -460.116359 -460.160404  35.176 -1788.109486 -1799.139839 -1809.808747 -1659.532892
87404    gdb_87405                CN1CC(O)C11CC1O       2.32594    1.507730    1.074730   1.4681   76.28 -0.2000  0.0674  0.2674  1170.8036  0.168981 -440.225263 -440.215766 -440.214822 -440.259282  35.842 -1837.728505 -1849.543872 -1860.805776 -1702.571224
87405    gdb_87406                CN1CC11C(O)CC1O       2.30572    1.510800    1.339980   1.7688   75.47 -0.2351  0.0640  0.2991  1086.5560  0.170285 -440.232753 -440.223765 -440.222820 -440.265992  34.729 -1842.428547 -1854.563316 -1865.824593 -1706.781809
87406    gdb_87407                OC1CC11C(O)CC1O       2.32879    1.430940    1.275080   2.2841   72.37 -0.2419  0.0670  0.3090  1098.4520  0.157735 -460.115542 -460.106496 -460.105552 -460.148929  34.884 -1781.148528 -1792.358349 -1803.027257 -1652.332226
87407    gdb_87408              CC1CC11C2C3C1CN23       3.74718    1.357750    1.214220   1.8546   82.62 -0.2303  0.0865  0.3167  1098.9700  0.171700 -365.926261 -365.918629 -365.917684 -365.958080  30.889 -1923.453764 -1936.440691 -1947.701967 -1787.428011
87408    gdb_87409              CC1CC11C2C3CC1C23       3.29423    1.373180    1.300040   0.2676   86.26 -0.2331  0.0980  0.3311  1099.7910  0.183378 -349.888727 -349.880980 -349.880036 -349.920625  31.768 -2048.505013 -2062.308956 -2074.163856 -1906.151459
87409    gdb_87410              CC1CC11C2C3CC1N23       3.39135    1.367150    1.296540   1.8172   82.36 -0.2286  0.0819  0.3105  1084.0600  0.171986 -365.938107 -365.930449 -365.929505 -365.970020  30.785 -1930.887236 -1943.857847 -1955.119751 -1794.920469
87410    gdb_87411              CC1CC11C2C3CN1C23       3.38554    1.417170    1.340810   1.5999   82.65 -0.2207  0.0912  0.3118  1060.3154  0.171511 -365.919280 -365.911651 -365.910707 -365.951066  31.008 -1919.073124 -1932.061933 -1943.323837 -1783.026663
87411    gdb_87412              CC1CC11C2C3OC1C23       3.42154    1.385050    1.311350   1.6280   78.75 -0.2276  0.0809  0.3085  1059.0655  0.159003 -385.800232 -385.792671 -385.791727 -385.832086  30.421 -1856.640371 -1868.783298 -1879.452206 -1727.374145
87412    gdb_87413              CC1CC11C2CC3C2N13       3.35188    1.505000    1.283330   1.6238   82.48 -0.2358  0.0792  0.3150  1056.9623  0.171632 -365.929805 -365.922175 -365.921231 -365.961599  30.917 -1925.677656 -1938.665838 -1949.927742 -1789.636215
87413    gdb_87414              CC1NC11C2C3C1CN23       3.90688    1.351160    1.217660   2.7471   79.04 -0.2312  0.0749  0.3062  1080.3947  0.160389 -381.972265 -381.964778 -381.963834 -382.004000  30.054 -1803.717517 -1815.906252 -1826.575160 -1674.016427
87414    gdb_87415              CC1NC11C2C3CC1N23       3.55696    1.341980    1.289970   2.5750   78.84 -0.2327  0.0748  0.3074  1071.9468  0.160592 -381.981291 -381.973770 -381.972825 -382.013123  30.003 -1809.381413 -1821.548813 -1832.217093 -1679.741192
87415    gdb_87416              CC1NC11C2C3OC1C23       3.58896    1.356900    1.302340   0.6998   75.11 -0.2262  0.0680  0.2943  1047.7662  0.147717 -401.842926 -401.835528 -401.834583 -401.874655  29.586 -1734.827069 -1746.183099 -1756.258384 -1611.859778
87416    gdb_87417              CC1OC11C2C3C1CN23       4.01657    1.357230    1.229720   2.6241   75.25 -0.2416  0.0842  0.3259  1059.8551  0.147812 -401.859376 -401.852017 -401.851073 -401.891009  29.268 -1745.149592 -1756.530095 -1766.606007 -1622.122060
87417    gdb_87418              CC1OC11C2C3CC1C23       3.58967    1.329890    1.294570   1.7632   78.82 -0.2416  0.0987  0.3403  1074.8437  0.159200 -385.818666 -385.811109 -385.810165 -385.850502  30.333 -1868.207872 -1880.353309 -1891.022217 -1738.930350
87418    gdb_87419              CC1OC11C2C3CC1N23       3.69842    1.328040    1.294350   3.1356   75.10 -0.2409  0.0739  0.3148  1057.6908  0.147845 -401.865823 -401.858402 -401.857458 -401.897581  29.304 -1749.195143 -1760.536740 -1770.612652 -1626.246049
87419    gdb_87420              CC1OC11C2C3OC1C23       3.74358    1.337760    1.302790   1.1804   71.27 -0.2298  0.0711  0.3009  1035.1940  0.134958 -421.727952 -421.720642 -421.719698 -421.759635  28.905 -1674.950788 -1685.473486 -1694.956402 -1558.692195
87420    gdb_87421              CN1CC11C2C3C1CN23       3.84293    1.415160    1.262000   0.8383   79.30 -0.2170  0.0821  0.2991  1050.3745  0.159978 -381.958801 -381.951364 -381.950420 -381.990397  29.929 -1795.268736 -1807.488846 -1818.157754 -1665.480422
87421    gdb_87422              CN1CC11C2C3CC1C23       3.37991    1.442990    1.365700   1.3417   82.89 -0.2205  0.0977  0.3181  1045.1535  0.171754 -365.925703 -365.918124 -365.917180 -365.957433  30.770 -1923.103614 -1936.123799 -1947.385703 -1787.022013
87422    gdb_87423              CN1CC11C2C3CC1N23       3.46886    1.440500    1.364090   1.4468   79.02 -0.2292  0.0766  0.3058  1028.3970  0.160386 -381.973831 -381.966354 -381.965410 -382.005560  29.763 -1804.700196 -1816.895206 -1827.564114 -1674.995341
87423    gdb_87424              CN1CC11C2C3OC1C23       3.51242    1.454290    1.372860   2.6419   75.42 -0.2247  0.0806  0.3053  1007.1273  0.147402 -401.835454 -401.828103 -401.827159 -401.867067  29.386 -1730.138322 -1741.523845 -1751.599757 -1607.098240
87424    gdb_87425              OC1CC11C2C3C1CN23       3.82591    1.382510    1.233930   2.6758   75.56 -0.2297  0.0758  0.3055  1040.1714  0.148127 -401.847704 -401.840391 -401.839447 -401.879223  29.613 -1737.825307 -1749.234676 -1759.310588 -1614.726239
87425    gdb_87426              OC1CC11C2C3CC1C23       3.38962    1.381140    1.313660   1.6415   78.79 -0.2312  0.0794  0.3106  1046.3411  0.159856 -385.809610 -385.802148 -385.801204 -385.841282  30.492 -1862.525151 -1874.730201 -1885.399109 -1733.144717
87426    gdb_87427              OC1CC11C2C3CC1N23       3.49706    1.372000    1.307670   2.0618   75.02 -0.2284  0.0705  0.2989  1031.8073  0.148472 -401.858289 -401.850934 -401.849990 -401.889956  29.483 -1744.467490 -1755.850503 -1765.926415 -1621.461293
87427    gdb_87428              OC1CC11C2C3CN1C23       3.49061    1.419290    1.350780   2.1455   75.25 -0.2232  0.0694  0.2926  1009.7442  0.147924 -401.839201 -401.831861 -401.830917 -401.870749  29.750 -1732.489598 -1743.882024 -1753.957936 -1609.408728
87428    gdb_87429              OC1CC11C2C3OC1C23       3.51580    1.401440    1.330960   2.3327   71.72 -0.2285  0.0671  0.2957  1004.7572  0.135537 -421.720095 -421.712885 -421.711941 -421.751612  29.073 -1670.020450 -1680.605899 -1690.088815 -1553.657691
87429    gdb_87430              OC1CC11C2CC3C2N13       3.40552    1.517960    1.295340   2.3792   75.03 -0.2307  0.0564  0.2871  1005.7548  0.147518 -401.847645 -401.839964 -401.839020 -401.879920  30.047 -1737.788284 -1748.966729 -1759.042641 -1615.163613
87430    gdb_87431              CC1CC11C2C3CC2C13       4.12075    1.215980    1.108530   0.1025   88.15 -0.2490  0.0971  0.3461  1188.8626  0.182855 -349.862110 -349.854343 -349.853399 -349.894113  31.611 -2031.802606 -2045.593999 -2057.448899 -1889.514940
87431    gdb_87432              CC1CC11C2C3CC2N13       4.25884    1.247770    1.139190   1.6063   84.54 -0.2319  0.0896  0.3215  1150.6057  0.170996 -365.896892 -365.889205 -365.888261 -365.928815  30.953 -1905.024453 -1917.976866 -1929.238770 -1769.063960
87432    gdb_87433              CC1CC11C2C3CN2C13       4.20988    1.231610    1.122530   1.7651   84.75 -0.2235  0.0835  0.3070  1161.5704  0.171119 -365.891818 -365.884143 -365.883199 -365.923770  30.865 -1901.840472 -1914.800415 -1926.062319 -1765.898177
87433    gdb_87434              CC1CC11C2C3OC2C13       4.24537    1.207020    1.103570   1.9235   79.56 -0.2305  0.0849  0.3155  1149.5614  0.158412 -385.773624 -385.766052 -385.765108 -385.805517  30.440 -1839.943612 -1852.079636 -1862.748544 -1710.701858
87434    gdb_87435              CC1NC11C2C3CN2C13       4.45406    1.215330    1.120710   2.6526   81.17 -0.2260  0.0782  0.3042  1146.7273  0.159814 -381.936348 -381.928827 -381.927883 -381.968190  30.039 -1781.179276 -1793.346676 -1804.015584 -1651.545330
87435    gdb_87436              CC1NC11C2C3OC2C13       4.50447    1.189990    1.101380   2.0134   75.93 -0.2301  0.0750  0.3051  1134.6632  0.147162 -401.818644 -401.811223 -401.810279 -401.850440  29.606 -1719.589896 -1730.931493 -1741.007405 -1596.664648
87436    gdb_87437              CC1OC11C2C3CC2C13       4.53728    1.195140    1.114290   1.7977   80.51 -0.2508  0.0994  0.3503  1155.3234  0.159084 -385.794609 -385.787131 -385.786186 -385.826393  29.963 -1853.111888 -1865.306898 -1875.975179 -1723.801736
87437    gdb_87438              CC1OC11C2C3CN2C13       4.61243    1.214310    1.129890   3.3378   77.17 -0.2330  0.0703  0.3033  1127.2101  0.147198 -401.821137 -401.813742 -401.812798 -401.852870  29.262 -1721.154276 -1732.512188 -1742.588100 -1598.189494
87438    gdb_87439              CC1OC11C2C3OC2C13       4.70663    1.184280    1.107630   2.0592   72.02 -0.2346  0.0810  0.3156  1117.0208  0.134513 -421.704494 -421.697192 -421.696248 -421.736189  28.854 -1660.230682 -1670.758400 -1680.241316 -1543.979619
87439    gdb_87440              CN1CC11C2C3CC2C13       4.25106    1.269410    1.155020   1.1543   84.64 -0.2204  0.0964  0.3168  1133.6232  0.171296 -365.897315 -365.889761 -365.888816 -365.929079  30.567 -1905.289889 -1918.325761 -1929.587037 -1769.229623
87440    gdb_87441              CN1CC11C2C3CN2C13       4.33870    1.286440    1.169750   1.5161   81.19 -0.2254  0.0745  0.3000  1106.8879  0.159476 -381.925391 -381.917908 -381.916964 -381.957133  29.861 -1774.303660 -1786.494905 -1797.163813 -1644.606963
87441    gdb_87442              CN1CC11C2C3OC2C13       4.38115    1.260980    1.150600   1.8060   76.11 -0.2254  0.0812  0.3065  1094.2337  0.146825 -401.807914 -401.800558 -401.799614 -401.839554  29.411 -1712.856724 -1724.239110 -1734.315022 -1589.833585
87442    gdb_87443              OC1CC11C2C3CC2C13       4.26114    1.217840    1.113870   1.5372   80.67 -0.2387  0.0743  0.3130  1135.6389  0.159352 -385.782530 -385.775055 -385.774111 -385.814295  30.328 -1845.532207 -1857.729099 -1868.398007 -1716.210132
87443    gdb_87444              OC1CC11C2C3CC2N13       4.35423    1.246290    1.139390   2.5175   77.03 -0.2351  0.0609  0.2960  1101.1504  0.146860 -401.814286 -401.806547 -401.805603 -401.846677  30.105 -1716.855211 -1727.997261 -1738.073173 -1594.303331
87444    gdb_87445              OC1CC11C2C3CN2C13       4.32270    1.225840    1.120590   0.7315   77.28 -0.2254  0.0650  0.2903  1114.2575  0.147093 -401.809616 -401.801929 -401.800985 -401.841912  29.957 -1713.924744 -1725.099425 -1735.175337 -1591.313251
87445    gdb_87446              OC1CC11C2C3OC2C13       4.34394    1.207360    1.105430   1.2212   72.18 -0.2365  0.0628  0.2994  1098.8009  0.134360 -421.691763 -421.684153 -421.683208 -421.724095  29.545 -1652.241865 -1662.576310 -1672.058599 -1536.390526
87446    gdb_87447              CC12CC(C1)C21CC1O       2.49331    1.505020    1.295520   1.5084   83.44 -0.2303  0.0641  0.2944  1102.1261  0.181611 -387.017019 -387.008215 -387.007271 -387.049991  34.627 -1992.333545 -2005.473583 -2017.328483 -1850.397912
87447    gdb_87448              CC12CC(O1)C21CC1O       2.59600    1.500150    1.320360   2.2878   76.50 -0.2263  0.0696  0.2959  1061.3668  0.157184 -422.933268 -422.924722 -422.923778 -422.965986  33.392 -1803.445806 -1814.970009 -1825.638917 -1674.465723
87448    gdb_87449              CC12CN(C1)C21CC1O       2.50724    1.562660    1.321310   1.6943   80.13 -0.2289  0.0668  0.2957  1071.2138  0.170105 -403.046826 -403.038286 -403.037342 -403.079473  33.663 -1862.433534 -1874.850055 -1886.111959 -1726.671335
87449    gdb_87450              CC1CC11C2CC1(C)C2       2.66666    1.346760    1.229170   0.2395   91.10 -0.2548  0.0899  0.3447  1195.4929  0.205377 -351.098955 -351.090007 -351.089063 -351.131952  35.647 -2180.082355 -2194.909765 -2207.950657 -2025.047472
87450    gdb_87451              CC1CC11C2CC1(C)O2       2.82853    1.327670    1.207610   1.9241   83.67 -0.2260  0.0851  0.3110  1169.2560  0.180638 -387.012148 -387.003248 -387.002304 -387.045235  34.725 -1989.276949 -2002.356746 -2014.211646 -1847.413479
87451    gdb_87452              CC1CC11C2CC1(O)C2       2.73247    1.362900    1.245580   1.2385   83.77 -0.2499  0.0784  0.3282  1144.1776  0.181890 -387.026237 -387.017582 -387.016637 -387.058983  34.445 -1998.117923 -2011.351460 -2023.205733 -1856.040473
87452    gdb_87453              CC1CC11N2CC1(C)C2       2.73639    1.372810    1.254630   1.8275   87.40 -0.2275  0.0880  0.3155  1163.3200  0.193649 -367.126099 -367.117237 -367.116293 -367.159065  34.926 -2048.511288 -2062.503484 -2074.951380 -1899.834326
87453    gdb_87454              CC1CC11N2CC1(O)C2       2.79487    1.389330    1.270150   1.6193   80.36 -0.2447  0.0699  0.3146  1112.0086  0.170269 -403.055381 -403.046843 -403.045899 -403.088029  33.639 -1867.801874 -1880.219649 -1891.481553 -1732.040302
87454    gdb_87455              CC1NC11C2CC1(C)C2       2.73835    1.348300    1.223480   1.6261   87.40 -0.2329  0.0733  0.3062  1178.1039  0.194117 -367.144954 -367.136131 -367.135187 -367.177895  34.840 -2060.342970 -2074.359639 -2086.807535 -1911.650320
87455    gdb_87456              CC1NC11C2CC1(C)O2       2.90604    1.324730    1.204170   2.8033   80.14 -0.2303  0.0700  0.3004  1153.0090  0.169245 -403.056760 -403.047981 -403.047036 -403.089799  33.941 -1868.667209 -1880.933755 -1892.195031 -1733.150993
87456    gdb_87457              CC1NC11C2CC1(O)C2       2.80725    1.365020    1.240690   1.9916   80.05 -0.2336  0.0700  0.3036  1126.6051  0.170682 -403.072454 -403.063928 -403.062984 -403.105130  33.612 -1878.515335 -1890.940641 -1902.202545 -1742.771333
87457    gdb_87458              CC1OC11C2CC1(C)C2       2.80917    1.354440    1.220990   1.6962   83.63 -0.2482  0.0970  0.3452  1161.9481  0.181379 -387.031862 -387.023102 -387.022158 -387.064808  34.158 -2001.647661 -2014.815310 -2026.670210 -1859.695713
87458    gdb_87459              CC1OC11C2CC1(C)O2       2.98492    1.333000    1.202590   3.1788   76.42 -0.2374  0.0829  0.3203  1136.3016  0.156555 -422.942004 -422.933317 -422.932373 -422.974995  33.199 -1808.927724 -1820.363448 -1831.032356 -1680.118952
87459    gdb_87460              CC1OC11C2CC1(O)C2       2.88472    1.361510    1.237070   2.4175   76.30 -0.2499  0.0742  0.3241  1112.9694  0.157894 -422.957217 -422.948780 -422.947835 -422.989834  32.939 -1818.474019 -1830.066620 -1840.734901 -1689.430558
87460    gdb_87461              CN1CC11C2CC1(C)C2       2.70434    1.413660    1.283470   0.9181   87.74 -0.2209  0.0961  0.3170  1144.0077  0.193730 -367.134472 -367.125693 -367.124748 -367.167289  34.685 -2053.765421 -2067.809700 -2080.256968 -1904.994960
87461    gdb_87462              CN1CC11C2CC1(C)O2       2.86670    1.388350    1.260700   1.3226   80.42 -0.2319  0.0852  0.3171  1118.9183  0.168924 -403.046920 -403.038165 -403.037221 -403.079877  33.767 -1862.492520 -1874.774126 -1886.036030 -1726.924848
87462    gdb_87463              CN1CC11C2CC1(O)C2       2.78625    1.419070    1.294420   1.6014   80.11 -0.2248  0.0820  0.3068  1095.3627  0.170351 -403.061819 -403.053377 -403.052433 -403.094358  33.387 -1871.841777 -1884.319793 -1895.581697 -1736.011806
87463    gdb_87464              OC1CC11C2CC1(O)C2       2.79597    1.364450    1.245240   2.4995   76.36 -0.2410  0.0696  0.3106  1094.1133  0.158332 -422.946243 -422.937872 -422.936927 -422.978765  33.180 -1811.587735 -1823.221752 -1833.890032 -1682.484661
87464    gdb_87465              OC1CC11N2CC1(O)C2       2.86151    1.412670    1.286940   3.1068   72.84 -0.2372  0.0594  0.2965  1052.0211  0.146739 -438.975432 -438.967249 -438.966305 -439.007751  32.323 -1681.299924 -1692.162732 -1702.238644 -1558.446839
87465    gdb_87466               CC1CC11C2CC1C2=O       3.47153    1.250630    1.113560   3.1840   81.01 -0.2391  0.0133  0.2524  1153.7692  0.158735 -385.839489 -385.831384 -385.830440 -385.871999  31.719 -1881.274492 -1893.076054 -1903.744962 -1752.419911
87466    gdb_87467               CC1CC11C2NC1C2=O       3.64007    1.220630    1.098010   2.1193   78.27 -0.2476  0.0025  0.2501  1149.9523  0.147356 -401.871414 -401.863394 -401.862450 -401.903916  30.958 -1752.703546 -1763.669265 -1773.745177 -1630.221319
87467    gdb_87468               CC1CC11C2OC1C2=O       3.64615    1.221870    1.095160   3.2696   74.17 -0.2562 -0.0103  0.2459  1137.8450  0.134081 -421.743626 -421.735583 -421.734639 -421.776245  30.649 -1684.786364 -1694.849098 -1704.332014 -1569.115120
87468    gdb_87469               CC1NC11C2CC1C2=O       3.58724    1.246370    1.115600   3.7269   77.41 -0.2432  0.0082  0.2514  1136.7543  0.147414 -401.884388 -401.876430 -401.875486 -401.916797  30.923 -1760.844847 -1771.849473 -1781.925385 -1638.304262
87469    gdb_87470               CC1NC11C2NC1C2=O       3.76784    1.214580    1.099110   2.5935   74.67 -0.2515 -0.0035  0.2480  1133.6155  0.135926 -417.915430 -417.907538 -417.906594 -417.947859  30.212 -1631.719810 -1641.876671 -1651.359587 -1515.569149
87470    gdb_87471               CC1NC11C2OC1C2=O       3.76810    1.216290    1.095810   3.2644   70.69 -0.2606 -0.0181  0.2424  1121.6529  0.122628 -437.787074 -437.779161 -437.778217 -437.819616  29.885 -1563.446204 -1572.701334 -1581.591254 -1454.104015
87471    gdb_87472               CC1OC11C2CC1C2=O       3.64420    1.252180    1.128440   4.2982   73.44 -0.2471  0.0038  0.2509  1116.7640  0.134719 -421.769705 -421.761853 -421.760909 -421.802033  30.203 -1701.151171 -1711.333760 -1720.816676 -1585.297322
87472    gdb_87473               CC1OC11C2NC1C2=O       3.82989    1.219130    1.111210   3.0516   70.71 -0.2555 -0.0085  0.2470  1113.8325  0.123210 -437.800166 -437.792381 -437.791437 -437.832510  29.498 -1571.661551 -1580.997003 -1589.886923 -1462.195116
87473    gdb_87474               CC1OC11C2OC1C2=O       3.82421    1.220720    1.107570   3.3811   66.78 -0.2652 -0.0246  0.2406  1102.0904  0.109908 -457.671279 -457.663471 -457.662527 -457.703742  29.154 -1503.054737 -1511.487203 -1519.784127 -1400.400540
87474    gdb_87475               CN1CC11C2CC1C2=O       3.61595    1.289700    1.148630   2.6312   77.35 -0.2335  0.0047  0.2382  1106.8220  0.147133 -401.872056 -401.864166 -401.863222 -401.904284  30.742 -1753.106406 -1764.153702 -1774.229614 -1630.452242
87475    gdb_87476               CN1CC11C2NC1C2=O       3.78218    1.263600    1.132370   1.7472   74.79 -0.2376 -0.0051  0.2325  1101.9618  0.135513 -417.903554 -417.895695 -417.894751 -417.935864  30.073 -1624.267513 -1634.445082 -1643.927998 -1508.042179
87476    gdb_87477               CN1CC11C2OC1C2=O       3.78826    1.265670    1.129690   2.8905   70.76 -0.2452 -0.0193  0.2259  1089.7932  0.122233 -437.775074 -437.767194 -437.766250 -437.807499  29.750 -1555.916096 -1565.191934 -1574.081854 -1446.500489
87477    gdb_87478               OC1CC11C2CC1C2=O       3.53511    1.252400    1.112950   1.6631   73.83 -0.2444  0.0081  0.2525  1103.8062  0.134816 -421.757766 -421.749739 -421.748795 -421.790368  30.749 -1693.659341 -1703.732116 -1713.215032 -1577.977430
87478    gdb_87479               OC1CC11C2NC1C2=O       3.72805    1.232340    1.110690   2.7361   71.27 -0.2487  0.0023  0.2510  1093.9149  0.123689 -437.791048 -437.783323 -437.782379 -437.823288  29.717 -1565.939924 -1575.313026 -1584.202946 -1456.408228
87479    gdb_87480               OC1CC11C2OC1C2=O       3.73438    1.235220    1.109170   4.1241   67.16 -0.2574 -0.0111  0.2463  1080.9447  0.110416 -457.663309 -457.655559 -457.654615 -457.695660  29.403 -1498.053491 -1506.522352 -1514.819276 -1395.329012
87480    gdb_87481                CC1C2CC1C21CC1O       3.87153    1.107130    1.020920   1.5468   84.08 -0.2434  0.0704  0.3138  1258.9594  0.182148 -387.011218 -387.002635 -387.001691 -387.044000  34.032 -1988.693365 -2001.972083 -2013.826983 -1846.638505
87481    gdb_87482                CC1C2CN1C21CC1O       4.04430    1.130740    1.036900   2.4623   80.57 -0.2326  0.0610  0.2936  1223.4381  0.169852 -403.037223 -403.028459 -403.027515 -403.070397  33.737 -1856.407565 -1868.683524 -1879.945428 -1720.976063
87482    gdb_87483                CC1C2OC1C21CC1O       4.04223    1.121780    1.031170   2.8582   77.30 -0.2294  0.0718  0.3012  1221.1429  0.157511 -422.923912 -422.915508 -422.914564 -422.956554  32.904 -1797.574832 -1809.188141 -1819.857049 -1668.547059
87483    gdb_87484                CC1C2OC1C21CN1C       4.06591    1.158710    1.057610   2.2485   80.91 -0.2281  0.0820  0.3102  1222.9735  0.169352 -403.038159 -403.029596 -403.028652 -403.070926  33.234 -1856.994914 -1869.397002 -1880.658906 -1721.308015
87484    gdb_87485                CC1CC11C2CC1C2C       2.87230    1.350000    1.111310   0.0235   91.04 -0.2540  0.0950  0.3490  1224.4894  0.205760 -351.090933 -351.082127 -351.081183 -351.123817  35.212 -2175.048478 -2189.964994 -2203.005886 -2019.942686
87485    gdb_87486                CC1CC11C2CC1C2O       2.91578    1.377620    1.129310   1.7557   83.31 -0.2490  0.0848  0.3339  1164.2497  0.182575 -387.020740 -387.012379 -387.011435 -387.053175  33.767 -1994.668506 -2008.086531 -2019.941431 -1852.395900
87486    gdb_87487                CC1CC11C2OC1C2C       2.91831    1.351060    1.107290   1.8486   83.56 -0.2296  0.0819  0.3115  1195.9341  0.181132 -387.001699 -386.992946 -386.992001 -387.034696  34.204 -1982.720107 -1995.892148 -2007.746421 -1840.800162
87487    gdb_87488                CC1CC11C2OC1C2O       2.98334    1.370270    1.120280   1.6805   76.53 -0.2335  0.0621  0.2956  1141.6101  0.157500 -422.927519 -422.919002 -422.918058 -422.960344  32.989 -1799.838257 -1811.380657 -1822.049565 -1670.925318
87488    gdb_87489                CC1NC11C2CC1C2O       2.90869    1.417610    1.155590   2.3928   79.73 -0.2444  0.0758  0.3201  1132.4082  0.171673 -403.068631 -403.060528 -403.059583 -403.100899  32.610 -1876.116368 -1888.807110 -1900.068387 -1740.116342
87489    gdb_87490                CC1NC11C2CC1N2C       4.02765    1.125590    1.038690   2.1361   85.14 -0.2119  0.0845  0.2964  1259.7199  0.182005 -383.157636 -383.148996 -383.148051 -383.190480  33.948 -1919.696868 -1932.939191 -1944.793463 -1777.320724
87490    gdb_87491                CC1NC11C2NC1C2O       2.92458    1.417990    1.151360   1.2002   76.45 -0.2401  0.0640  0.3041  1118.5337  0.160062 -419.100239 -419.092204 -419.091260 -419.132532  31.922 -1747.346501 -1759.190734 -1769.859642 -1617.739537
87491    gdb_87492                CC1NC11C2OC1C2C       2.95028    1.363080    1.115150   1.4936   80.11 -0.2388  0.0655  0.3043  1173.7530  0.169847 -403.047409 -403.038812 -403.037868 -403.080285  33.386 -1862.799372 -1875.180125 -1886.442029 -1727.180872
87492    gdb_87493                CC1NC11C2OC1C2O       2.95149    1.407640    1.143640   2.1155   72.47 -0.2459  0.0519  0.2979  1108.5387  0.146918 -438.976138 -438.968089 -438.967145 -439.008521  31.584 -1681.742945 -1692.689840 -1702.765752 -1558.930021
87493    gdb_87494                CC1OC11C2CC1C2C       2.91190    1.389970    1.138060   1.6245   83.72 -0.2527  0.0980  0.3507  1176.2888  0.181862 -387.025098 -387.016543 -387.015599 -387.057809  33.676 -1997.403190 -2010.699478 -2022.554378 -1855.303777
87494    gdb_87495                CC1OC11C2CC1C2O       2.95623    1.428030    1.162180   2.8896   75.95 -0.2528  0.0830  0.3358  1114.4496  0.158732 -422.955421 -422.947340 -422.946396 -422.987673  32.153 -1817.347013 -1829.163007 -1839.831915 -1688.074511
87495    gdb_87496                CC1OC11C2CC1N2C       4.09225    1.130270    1.052300   2.7556   81.16 -0.2147  0.0944  0.3090  1237.3923  0.169402 -403.042655 -403.034154 -403.033210 -403.075362  33.172 -1859.816194 -1872.257188 -1883.519092 -1724.091645
87496    gdb_87497                CC1OC11C2NC1C2O       2.97447    1.426550    1.156760   1.5193   72.66 -0.2473  0.0690  0.3162  1101.2466  0.147105 -438.986527 -438.978502 -438.977557 -439.018832  31.469 -1688.262136 -1699.224091 -1709.299375 -1565.400267
87497    gdb_87498                CC1OC11C2OC1C2C       2.96164    1.383780    1.129950   0.3609   76.34 -0.2460  0.0712  0.3172  1150.0700  0.157191 -422.934036 -422.925537 -422.924593 -422.966848  32.644 -1803.927733 -1815.481428 -1826.150336 -1675.006636
87498    gdb_87499                CC1OC11C2OC1C2O       3.00346    1.414690    1.148670   2.1237   68.75 -0.2540  0.0537  0.3078  1091.5069  0.133975 -458.862172 -458.854142 -458.853198 -458.894560  31.085 -1622.499193 -1632.569458 -1642.052374 -1506.426971
87499    gdb_87500                CN1C2CC1C21CC1O       3.02332    1.371400    1.133250   0.8852   80.45 -0.2079  0.0648  0.2727  1139.1292  0.169915 -403.034807 -403.026313 -403.025368 -403.067496  33.435 -1854.891504 -1867.336890 -1878.598166 -1719.155659
87500    gdb_87501                CN1CC11C2CC1C2O       2.99198    1.432230    1.166790   1.3934   79.86 -0.2313  0.0735  0.3048  1116.5418  0.170728 -403.055211 -403.046946 -403.046001 -403.087554  32.955 -1867.695197 -1880.284283 -1891.545559 -1731.742235
87501    gdb_87502                CN1CC11C2NC1C2O       3.02593    1.441350    1.165010   3.0367   77.28 -0.2234  0.0673  0.2907  1102.5885  0.158860 -419.085224 -419.076906 -419.075962 -419.117759  32.361 -1737.924454 -1749.591101 -1760.260009 -1608.469347
87502    gdb_87503                CN1CC11C2OC1C2O       3.06112    1.431760    1.158500   2.7118   73.16 -0.2281  0.0561  0.2842  1092.1321  0.145751 -438.962002 -438.953653 -438.952709 -438.994664  32.041 -1672.872478 -1683.631120 -1693.707032 -1550.234629
87503    gdb_87504                OC1CC11C2CC1C2O       2.96095    1.386830    1.135850   1.8040   75.93 -0.2521  0.0629  0.3150  1111.0427  0.158902 -422.940921 -422.932793 -422.931849 -422.973211  32.561 -1808.248132 -1820.034634 -1830.703542 -1678.999476
87504    gdb_87505                OC1CC11C2NC1C2O       2.99495    1.392340    1.135990   0.8220   72.63 -0.2443  0.0695  0.3138  1093.7244  0.147541 -438.974768 -438.966775 -438.965831 -439.007048  31.698 -1680.883258 -1691.865293 -1701.941205 -1558.005701
87505    gdb_87506                OC1CC11C2OC1C2O       3.04291    1.379950    1.127690   1.5851   69.11 -0.2397  0.0575  0.2973  1087.0465  0.134017 -458.848519 -458.840328 -458.839384 -458.881093  31.643 -1613.931813 -1623.901048 -1633.383964 -1497.976307
87506    gdb_87507               CC1CC11C2CC1C=C2       3.35089    1.374450    1.272180   0.2581   87.13 -0.2191  0.0168  0.2359  1104.0325  0.183482 -349.905007 -349.897198 -349.896254 -349.936838  32.228 -2058.720860 -2072.485897 -2084.340797 -1916.325262
87507    gdb_87508               CC1CC11C2OC1C=C2       3.45377    1.383180    1.275410   1.7518   79.33 -0.2281  0.0009  0.2291  1070.6285  0.159138 -385.819223 -385.811552 -385.810607 -385.851064  30.971 -1868.557395 -1880.631295 -1891.299576 -1739.283011
87508    gdb_87509               CC1NC11C2NC1C=C2       3.51772    1.377280    1.282090   1.2795   79.87 -0.2163  0.0017  0.2180  1066.9529  0.160858 -381.988652 -381.981067 -381.980123 -382.020424  30.655 -1814.000507 -1826.127746 -1836.796654 -1684.322635
87509    gdb_87510               CC1NC11C2OC1C=C2       3.57320    1.374670    1.278550   1.4918   75.95 -0.2336 -0.0029  0.2307  1053.7205  0.147822 -401.865976 -401.858454 -401.857510 -401.897728  30.127 -1749.291152 -1760.569371 -1770.645283 -1626.338293
87510    gdb_87511               CC1OC11C2CC1C=C2       3.51856    1.376470    1.295210   1.7498   79.82 -0.2277  0.0137  0.2414  1065.3399  0.159483 -385.838738 -385.831148 -385.830204 -385.870482  30.662 -1880.803233 -1892.927962 -1903.596870 -1751.467980
87511    gdb_87512               CC1OC11C2NC1C=C2       3.57825    1.384420    1.299820   0.7852   76.12 -0.2217  0.0017  0.2233  1046.2593  0.148213 -401.875680 -401.868193 -401.867249 -401.907400  29.887 -1755.380499 -1766.680681 -1776.756593 -1632.407560
87512    gdb_87513               CC1OC11C2OC1C=C2       3.63474    1.380760    1.295490   0.6357   72.25 -0.2424 -0.0036  0.2387  1033.3383  0.135176 -421.752969 -421.745531 -421.744587 -421.784704  29.352 -1690.649181 -1701.091558 -1710.574474 -1574.423219
87513    gdb_87514               CN1CC11C2NC1C=C2       3.47665    1.449010    1.327740   1.8522   80.75 -0.2178  0.0042  0.2220  1035.8749  0.160443 -381.978168 -381.970593 -381.969648 -382.009873  30.532 -1807.421703 -1819.555217 -1830.223497 -1677.701787
87514    gdb_87515               CN1CC11C2OC1C=C2       3.53332    1.448370    1.326230   2.1776   76.71 -0.2267 -0.0005  0.2262  1021.7861  0.147386 -401.855126 -401.847603 -401.846659 -401.886832  30.024 -1742.482679 -1753.760271 -1763.836183 -1619.500955
87515    gdb_87516               OC1CC11C2CC1C=C2       3.40955    1.379540    1.277350   1.3277   79.59 -0.2187  0.0089  0.2276  1053.3697  0.159551 -385.823725 -385.815973 -385.815029 -385.855682  31.285 -1871.382440 -1883.405513 -1894.074421 -1742.180847
87516    gdb_87517               OC1CC11C2OC1C=C2       3.52685    1.405570    1.296790   2.9351   72.24 -0.2287 -0.0013  0.2274  1013.7707  0.135550 -421.739427 -421.732071 -421.731127 -421.770972  29.695 -1682.151454 -1692.645287 -1702.128203 -1565.806265
87517    gdb_87518                CC1CC11C2CC1CC2       3.15882    1.329000    1.240820   0.1384   89.66 -0.2601  0.0907  0.3508  1161.4977  0.207966 -351.136692 -351.128580 -351.127636 -351.168869  33.330 -2203.762662 -2219.114670 -2232.155562 -2048.213221
87518    gdb_87519                CC1CC11C2CC1OC2       3.30414    1.339490    1.241930   1.7560   82.60 -0.2315  0.0897  0.3212  1118.9053  0.183736 -387.051969 -387.044087 -387.043143 -387.084028  31.897 -2014.264984 -2027.983586 -2039.838486 -1871.756436
87519    gdb_87520                CC1CC11C2CCC1O2       2.90387    1.461620    1.272120   1.8206   81.81 -0.2382  0.0830  0.3212  1099.9562  0.183713 -387.054884 -387.046918 -387.045973 -387.087077  32.023 -2016.094173 -2029.760064 -2041.614337 -1873.669710
87520    gdb_87521                CC1NC11C2CC1OC2       3.40344    1.338860    1.250720   1.8723   79.09 -0.2337  0.0822  0.3159  1098.8419  0.172332 -403.098227 -403.090424 -403.089480 -403.130318  31.144 -1894.688124 -1907.567119 -1918.829023 -1758.577030
87521    gdb_87522                CC1NC11C2CCC1O2       3.00995    1.436090    1.265650   2.5026   78.27 -0.2380  0.0756  0.3136  1088.0210  0.172218 -403.098081 -403.090205 -403.089261 -403.130276  31.311 -1894.596508 -1907.429695 -1918.691599 -1758.550674
87522    gdb_87523                CC1OC11C2CC1CC2       3.29908    1.337180    1.267210   1.6906   82.22 -0.2505  0.0951  0.3456  1119.3092  0.183980 -387.069762 -387.061852 -387.060908 -387.101859  31.826 -2025.430252 -2039.131284 -2050.986184 -1882.945549
87523    gdb_87524                CC1OC11C2CC1OC2       3.46720    1.344000    1.266270   2.9525   75.18 -0.2335  0.0832  0.3166  1078.6884  0.159612 -422.982127 -422.974439 -422.973495 -423.014108  30.428 -1834.105268 -1846.167874 -1856.836782 -1704.662711
87524    gdb_87525                CC1OC11C2CCC1O2       3.09760    1.423870    1.269950   3.0660   74.40 -0.2503  0.0841  0.3344  1073.3637  0.159493 -422.981810 -422.974047 -422.973102 -423.013910  30.602 -1833.906348 -1845.921890 -1856.590171 -1704.538465
87525    gdb_87526                CN1CC11C2CC1OC2       3.37910    1.394690    1.289960   2.1056   79.21 -0.2208  0.0869  0.3077  1070.8311  0.171989 -403.083754 -403.076029 -403.075085 -403.115646  30.980 -1885.606187 -1898.534127 -1909.796031 -1749.370218
87526    gdb_87527                CN1CC11C2CCC1O2       2.96777    1.534160    1.331540   1.4884   78.51 -0.2341  0.0827  0.3169  1048.0227  0.172129 -403.089601 -403.081843 -403.080899 -403.121527  31.016 -1889.275232 -1902.182464 -1913.444368 -1753.060598
87527    gdb_87528                OC1CC11C2CC1CC2       3.20798    1.334350    1.246200   1.4984   82.18 -0.2344  0.0706  0.3050  1109.5666  0.184054 -387.055971 -387.047930 -387.046986 -387.088244  32.379 -2016.776275 -2030.395103 -2042.250003 -1874.402013
87528    gdb_87529                OC1CC11C2CC1OC2       3.36250    1.341340    1.244810   1.2333   75.23 -0.2316  0.0656  0.2972  1068.6287  0.159665 -422.970931 -422.963023 -422.962079 -423.003327  31.007 -1827.079677 -1839.004231 -1849.673139 -1697.897537
87529    gdb_87530                OC1CC11C2CCC1O2       2.95358    1.502450    1.302090   2.3801   74.94 -0.2376  0.0699  0.3075  1039.1053  0.160221 -422.975936 -422.968278 -422.967334 -423.007867  30.718 -1830.220360 -1842.301791 -1852.970699 -1700.746428
87530    gdb_87531               CC1CC11C2CC2C1=O       2.51353    1.554090    1.154180   3.2852   81.16 -0.2349 -0.0070  0.2280  1120.5049  0.158722 -385.872339 -385.863968 -385.863024 -385.905244  32.128 -1901.888163 -1913.522807 -1924.191715 -1773.281448
87531    gdb_87532               CC1CC11C2CN2C1=O       2.64978    1.514360    1.173010   4.2196   77.03 -0.2402 -0.0095  0.2307  1097.8228  0.147225 -401.918193 -401.909977 -401.909033 -401.950972  31.183 -1782.057789 -1792.900517 -1802.976429 -1659.749382
87532    gdb_87533               CC1CC11C2NC2C1=O       2.53175    1.567660    1.162060   3.6473   77.84 -0.2341 -0.0162  0.2179  1099.0012  0.147005 -401.903676 -401.895393 -401.894449 -401.936566  31.470 -1772.948241 -1783.748926 -1793.824838 -1650.709488
87533    gdb_87534               CC1CC11C2OC2C1=O       2.57386    1.559010    1.163970   2.9890   73.83 -0.2405 -0.0273  0.2132  1082.5717  0.134276 -421.784522 -421.776335 -421.775391 -421.817385  30.702 -1710.448972 -1720.421345 -1729.904261 -1594.930840
87534    gdb_87535               CC1CC11N2CC2C1=O       2.59972    1.598700    1.183670   2.3670   77.78 -0.2422 -0.0211  0.2211  1080.5861  0.146906 -401.909133 -401.900937 -401.899993 -401.941813  31.254 -1776.372557 -1787.227836 -1797.303748 -1654.002027
87535    gdb_87536               CC1NC11C2CC2C1=O       2.58734    1.554620    1.145160   2.6175   77.95 -0.2435 -0.0169  0.2267  1104.8397  0.147439 -401.916041 -401.907821 -401.906877 -401.948821  31.277 -1780.707390 -1791.547608 -1801.623520 -1658.399610
87536    gdb_87537               CC1NC11C2CN2C1=O       2.72214    1.516170    1.163950   3.4825   73.87 -0.2491 -0.0214  0.2277  1082.0693  0.135796 -417.960608 -417.952510 -417.951565 -417.993325  30.398 -1660.069412 -1670.097006 -1679.579294 -1544.099474
87537    gdb_87538               CC1NC11C2NC2C1=O       2.60631    1.565730    1.152000   2.5664   74.51 -0.2379 -0.0265  0.2114  1083.9652  0.135624 -417.946602 -417.938432 -417.937488 -417.979444  30.669 -1651.280521 -1661.262934 -1670.745850 -1535.389021
87538    gdb_87539               CC1NC11C2OC2C1=O       2.65054    1.558530    1.155560   1.5178   70.57 -0.2460 -0.0376  0.2084  1066.5789  0.122909 -437.826882 -437.818831 -437.817887 -437.859643  29.872 -1588.426082 -1597.594616 -1606.484536 -1479.221318
87539    gdb_87540               CC1OC11C2CC2C1=O       2.65698    1.532580    1.139810   4.0129   73.90 -0.2400 -0.0244  0.2156  1095.0418  0.134424 -421.794306 -421.786158 -421.785213 -421.827058  30.708 -1716.588520 -1726.585366 -1736.067654 -1601.000735
87540    gdb_87541               CC1OC11C2CN2C1=N       2.78279    1.503590    1.158680   3.5716   75.08 -0.2497 -0.0103  0.2394  1088.3909  0.135081 -417.941758 -417.933659 -417.932715 -417.974398  30.631 -1648.240867 -1658.267834 -1667.750750 -1532.222611
87541    gdb_87542               CC1OC11C2CN2C1=O       2.79940    1.499850    1.157770   4.6963   69.88 -0.2482 -0.0307  0.2175  1071.5249  0.122767 -437.838591 -437.830572 -437.829628 -437.871267  29.805 -1595.773585 -1604.962199 -1613.852119 -1486.515483
87542    gdb_87543               CC1OC11C2NC2C1=O       2.68105    1.542540    1.146080   3.8823   70.36 -0.2390 -0.0336  0.2054  1074.2068  0.122620 -437.824587 -437.816503 -437.815559 -437.857344  30.113 -1586.985949 -1596.133775 -1605.023695 -1477.778675
87543    gdb_87544               CC1OC11C2OC2C1=O       2.73319    1.536570    1.150430   2.6921   66.56 -0.2445 -0.0439  0.2006  1056.1581  0.109942 -457.704908 -457.696940 -457.695996 -457.737603  29.287 -1524.157238 -1532.489302 -1540.786226 -1421.648622
87544    gdb_87545               CN1CC11C2CC2C1=O       2.57366    1.613370    1.189120   4.1689   78.07 -0.2266 -0.0154  0.2112  1077.7520  0.146939 -401.902271 -401.894110 -401.893166 -401.934880  31.180 -1772.066591 -1782.943832 -1793.019744 -1649.651508
87545    gdb_87546               CN1CC11C2CN2C1=O       2.71971    1.568540    1.208470   4.6318   74.00 -0.2415 -0.0195  0.2221  1055.7317  0.135344 -417.947291 -417.939275 -417.938331 -417.979800  30.256 -1651.712875 -1661.791924 -1671.274840 -1535.612414
87546    gdb_87547               CN1CC11C2NC2C1=O       2.59264    1.626460    1.198780   4.7259   74.78 -0.2248 -0.0242  0.2006  1056.3290  0.135127 -417.932968 -417.924870 -417.923926 -417.965609  30.561 -1642.725063 -1652.752657 -1662.235573 -1526.707434
87547    gdb_87548               CN1CC11C2OC2C1=O       2.63693    1.619500    1.202340   3.8944   70.87 -0.2329 -0.0350  0.1979  1039.2217  0.122383 -437.813278 -437.805271 -437.804327 -437.845918  29.785 -1579.889449 -1589.085594 -1597.975514 -1470.608757
87548    gdb_87549               OC1CC11C2CC2C1=O       2.57414    1.567070    1.156390   2.9429   73.97 -0.2374 -0.0116  0.2257  1069.2899  0.135133 -421.792662 -421.784603 -421.783658 -421.825295  30.852 -1715.556895 -1725.609589 -1735.091878 -1599.894436
87549    gdb_87550               OC1CC11C2CN2C1=O       2.71693    1.523260    1.174030   3.4580   70.05 -0.2415 -0.0140  0.2275  1047.6900  0.123528 -437.838200 -437.830266 -437.829321 -437.870787  29.941 -1595.528229 -1604.770181 -1613.659474 -1486.214278
87550    gdb_87551               OC1CC11C2NC2C1=O       2.59986    1.583620    1.166880   3.4084   70.88 -0.2349 -0.0185  0.2165  1048.5400  0.123290 -437.822749 -437.814766 -437.813822 -437.855348  30.244 -1585.832587 -1595.043792 -1603.933712 -1476.526167
87551    gdb_87552               OC1CC11C2OC2C1=O       2.63887    1.581020    1.172010   3.3301   66.86 -0.2428 -0.0298  0.2130  1030.1345  0.110557 -457.703801 -457.695910 -457.694966 -457.736386  29.467 -1523.462585 -1531.842968 -1540.139892 -1420.884944
87552    gdb_87553               OC1CC11N2CC2C1=O       2.65871    1.630630    1.198830   1.9607   70.54 -0.2421 -0.0281  0.2141  1022.6621  0.123128 -437.827932 -437.819985 -437.819041 -437.860420  30.126 -1589.084966 -1598.318761 -1607.208681 -1479.708893
87553    gdb_87554                CC1C2CC2C11CC1O       2.62746    1.415210    1.180010   1.0817   82.80 -0.2373  0.0797  0.3170  1149.0850  0.181826 -387.041518 -387.032727 -387.031783 -387.074472  34.715 -2007.706888 -2020.855084 -2032.709984 -1865.759960
87554    gdb_87555                CC1C2CN2C11CC1O       2.60905    1.473380    1.205330   1.6334   78.97 -0.2295  0.0720  0.3015  1114.5215  0.170109 -403.080932 -403.072250 -403.071306 -403.113809  33.888 -1883.835356 -1896.162771 -1907.424675 -1748.217484
87555    gdb_87556                CC1C2NC2C11CC1O       2.68476    1.409800    1.185810   1.4607   79.57 -0.2222  0.0786  0.3008  1127.8688  0.170312 -403.078980 -403.070299 -403.069354 -403.111913  33.963 -1882.610459 -1894.938501 -1906.199777 -1747.027727
87556    gdb_87557                CC1C2NC2C11CN1C       2.67634    1.435470    1.200050   1.3242   83.31 -0.2187  0.0785  0.2972  1143.8861  0.182236 -383.190399 -383.181652 -383.180708 -383.223307  34.197 -1940.255945 -1953.431124 -1965.286024 -1797.919962
87557    gdb_87558                CC1C2OC2C11CC1O       2.71348    1.408630    1.189480   2.0370   75.47 -0.2459  0.0743  0.3203  1108.5897  0.157590 -422.962959 -422.954390 -422.953446 -422.995846  33.174 -1822.077176 -1833.586946 -1844.255854 -1693.203142
87558    gdb_87559                CC1C2OC2C11CN1C       2.70720    1.434540    1.203970   1.9015   79.17 -0.2292  0.0795  0.3087  1124.6106  0.169483 -403.073768 -403.065119 -403.064175 -403.106650  33.425 -1879.339882 -1891.688004 -1902.949908 -1743.725147
87559    gdb_87560              CC1CC11C(O)C2CN12       2.50209    1.569730    1.274880   1.9257   79.36 -0.2358  0.0605  0.2963  1085.9463  0.170215 -403.083383 -403.074661 -403.073717 -403.116305  33.844 -1885.373381 -1897.675695 -1908.937599 -1749.783746
87560    gdb_87561                CC1CC11C2CC2C1C       2.35991    1.446380    1.221950   0.2047   89.65 -0.2362  0.0895  0.3257  1190.1300  0.205397 -351.119149 -351.110020 -351.109076 -351.152458  35.961 -2192.754272 -2207.468103 -2220.508995 -2037.915171
87561    gdb_87562                CC1CC11C2CC2C1O       2.39707    1.471250    1.237760   1.5918   82.37 -0.2431  0.0695  0.3126  1138.6327  0.181954 -387.047316 -387.038422 -387.037478 -387.080520  34.682 -2011.345185 -2024.428748 -2036.283648 -1869.555134
87562    gdb_87563                CC1CC11C2CN2C1C       2.47576    1.420470    1.227910   1.6496   85.92 -0.2206  0.0826  0.3032  1169.3513  0.193785 -367.157378 -367.148383 -367.147438 -367.190612  35.095 -2068.139142 -2082.047879 -2094.495148 -1919.630352
87563    gdb_87564                CC1CC11C2NC2C1C       2.41933    1.446010    1.238730   1.4613   86.51 -0.2219  0.0827  0.3046  1165.4463  0.193939 -367.157136 -367.148138 -367.147193 -367.190384  35.180 -2067.987285 -2081.894139 -2094.341408 -1919.487280
87564    gdb_87565                CC1CC11C2NC2C1O       2.52111    1.446060    1.263890   2.4805   79.15 -0.2333  0.0736  0.3069  1112.8252  0.170946 -403.086774 -403.078224 -403.077280 -403.119722  33.432 -1887.501264 -1899.911509 -1911.173413 -1751.927944
87565    gdb_87566                CC1CC11C2OC2C1C       2.46319    1.440700    1.243470   1.6749   82.49 -0.2465  0.0865  0.3331  1147.3368  0.181121 -387.041377 -387.032450 -387.031506 -387.074650  34.447 -2007.618409 -2020.681264 -2032.536164 -1865.871656
87566    gdb_87567                CC1CC11C2OC2C1O       2.54908    1.448280    1.266490   1.8034   75.24 -0.2485  0.0776  0.3261  1095.4938  0.158070 -422.968820 -422.960319 -422.959374 -423.001809  32.774 -1825.755006 -1837.307446 -1847.975727 -1696.944978
87567    gdb_87568                CC1N2CC2C11CC1O       2.72725    1.408370    1.189200   2.7870   79.16 -0.2217  0.0740  0.2958  1125.5758  0.170111 -403.079367 -403.070675 -403.069731 -403.112285  33.899 -1882.853305 -1895.174444 -1906.436348 -1747.261160
87568    gdb_87569                CC1NC11C2CC2C1O       2.45562    1.464510    1.219830   1.3723   78.89 -0.2363  0.0655  0.3019  1126.3907  0.170719 -403.091856 -403.083124 -403.082180 -403.124969  33.813 -1890.690265 -1902.986303 -1914.248207 -1755.220484
87569    gdb_87570                CC1NC11C2CN2C1C       2.54927    1.409670    1.209480   2.1311   82.46 -0.2270  0.0724  0.2994  1158.0204  0.182268 -383.201985 -383.193082 -383.192138 -383.235216  34.357 -1947.526265 -1960.603552 -1972.458452 -1805.392966
87570    gdb_87571                CC1NC11C2NC2C1C       2.48751    1.434820    1.219080   1.2563   82.88 -0.2236  0.0774  0.3009  1154.3798  0.182503 -383.201811 -383.192916 -383.191972 -383.235060  34.419 -1947.417078 -1960.499386 -1972.354286 -1805.295075
87571    gdb_87572                CC1NC11C2NC2C1O       2.58530    1.437460    1.243780   1.5892   75.51 -0.2293  0.0678  0.2971  1101.3606  0.159595 -419.130523 -419.122095 -419.121151 -419.163427  32.645 -1766.349984 -1777.947605 -1788.616513 -1637.126428
87572    gdb_87573                CC1NC11C2OC2C1C       2.53318    1.429460    1.223080   1.7843   78.89 -0.2391  0.0753  0.3144  1136.5385  0.169665 -403.085181 -403.076363 -403.075419 -403.118439  33.688 -1886.501642 -1898.743715 -1910.005619 -1751.122850
87573    gdb_87574                CC1NC11C2OC2C1O       2.60981    1.442080    1.246090   0.5396   71.64 -0.2400  0.0728  0.3128  1083.8324  0.146686 -439.011769 -439.003386 -439.002442 -439.044706  31.994 -1704.101718 -1714.839025 -1724.914937 -1581.636434
87574    gdb_87575                CC1OC11C2CC2C1C       2.48955    1.429460    1.187460   1.6778   82.42 -0.2442  0.0821  0.3263  1169.4455  0.181121 -387.050005 -387.041040 -387.040096 -387.083335  34.542 -2013.032557 -2026.071566 -2037.926466 -1871.321572
87575    gdb_87576                CC1OC11C2CC2C1O       2.53476    1.444680    1.199520   2.7618   75.12 -0.2421  0.0614  0.3034  1120.1521  0.157899 -422.975616 -422.966981 -422.966037 -423.008651  33.163 -1830.019557 -1841.487911 -1852.156819 -1701.238395
87576    gdb_87577                CC1OC11C2CN2C1C       2.62595    1.402550    1.190960   2.4895   78.80 -0.2305  0.0761  0.3066  1149.4668  0.169408 -403.086946 -403.078103 -403.077159 -403.120192  33.703 -1887.609195 -1899.835581 -1911.097485 -1752.222874
87577    gdb_87578                CC1OC11C2NC2C1C       2.55658    1.426410    1.200310   1.4825   79.13 -0.2330  0.0702  0.3032  1146.0727  0.169668 -403.086799 -403.077968 -403.077024 -403.120044  33.774 -1887.516952 -1899.750867 -1911.012771 -1752.130002
87578    gdb_87579                CC1OC11C2NC2C1O       2.66759    1.421830    1.221280   2.7869   71.73 -0.2376  0.0594  0.2970  1094.8126  0.146673 -439.013917 -439.005543 -439.004599 -439.046838  32.049 -1705.449608 -1716.192562 -1726.268474 -1582.974284
87579    gdb_87580                CC1OC11C2OC2C1C       2.60440    1.422000    1.204250   0.3910   75.22 -0.2496  0.0715  0.3211  1128.0138  0.156863 -422.969651 -422.960902 -422.959958 -423.002900  33.019 -1826.276466 -1837.673284 -1848.342192 -1697.629591
87580    gdb_87581                CC1OC11C2OC2C1O       2.69659    1.425170    1.223050   1.2933   67.95 -0.2442  0.0622  0.3064  1077.5381  0.133802 -458.894656 -458.886348 -458.885404 -458.927570  31.363 -1642.883195 -1652.779012 -1662.261928 -1527.141043
87581    gdb_87582                CN1CC11C2CC2C1O       2.49139    1.566470    1.336370   2.6369   78.96 -0.2404  0.0836  0.3240  1067.1222  0.170736 -403.083508 -403.075011 -403.074066 -403.116283  33.210 -1885.451819 -1897.895323 -1909.156599 -1749.769941
87582    gdb_87583                CN1CC11C2NC2C1O       2.56746    1.525070    1.313010   3.5331   75.93 -0.2215  0.0671  0.2887  1063.1581  0.159064 -419.118912 -419.110448 -419.109503 -419.151843  32.609 -1759.063977 -1770.639008 -1781.307288 -1629.857364
87583    gdb_87584                CN1CC11C2OC2C1O       2.58540    1.540190    1.320220   2.6897   72.03 -0.2314  0.0723  0.3037  1042.9595  0.146057 -439.000546 -438.992065 -438.991121 -439.033687  32.025 -1697.059185 -1707.734996 -1717.810908 -1574.721913
87584    gdb_87585              OC1CC11C(O)C2CN12       2.52622    1.639060    1.309850   2.3926   71.31 -0.2379  0.0456  0.2835  1019.1856  0.147144 -439.006797 -438.998625 -438.997681 -439.039218  32.069 -1700.981744 -1711.851455 -1721.927367 -1578.192665
87585    gdb_87586                OC1CC11C2CC2C1O       2.45588    1.495020    1.242360   1.9724   74.98 -0.2428  0.0555  0.2983  1084.7735  0.158291 -422.968062 -422.959370 -422.958425 -423.001200  33.493 -1825.279354 -1836.711940 -1847.380221 -1696.562825
87586    gdb_87587                OC1CC11C2NC2C1O       2.59512    1.460410    1.272390   2.3108   72.28 -0.2326  0.0751  0.3078  1061.8735  0.147442 -439.006850 -438.998662 -438.997718 -439.039429  32.087 -1701.015002 -1711.874672 -1721.950584 -1578.325070
87587    gdb_87588                OC1CC11C2OC2C1O       2.61976    1.466860    1.277520   2.5417   68.35 -0.2487  0.0723  0.3210  1043.3495  0.134548 -458.889002 -458.880853 -458.879909 -458.921628  31.438 -1639.335260 -1649.330850 -1658.813766 -1523.412384
87588    gdb_87589               CC1CC11C=CC2CC12       3.17277    1.295420    1.202450   0.3040   89.15 -0.2116  0.0223  0.2339  1158.6794  0.183584 -349.943044 -349.934970 -349.934026 -349.975271  32.808 -2082.589419 -2096.188167 -2108.043067 -1940.442316
87589    gdb_87590               CC1CC11C=CC2NC12       3.20271    1.311350    1.214790   1.3654   85.62 -0.2205  0.0150  0.2355  1133.3830  0.172180 -365.980968 -365.973011 -365.972067 -366.013168  31.984 -1957.782899 -1970.565885 -1981.827789 -1821.996227
87590    gdb_87591               CC1CC11C=CC2OC12       3.25870    1.314620    1.217910   1.8869   81.47 -0.2328  0.0017  0.2345  1113.6068  0.159459 -385.865200 -385.857340 -385.856396 -385.897367  31.219 -1897.408376 -1909.363677 -1920.032585 -1768.338560
87591    gdb_87592               CC1NC11C=CC2CC12       3.29993    1.292570    1.189110   1.6147   85.38 -0.2204  0.0148  0.2352  1143.6221  0.172247 -365.987064 -365.979129 -365.978185 -366.019212  31.967 -1961.608194 -1974.404985 -1985.666889 -1825.788891
87592    gdb_87593               CC1NC11C=CC2NC12       3.32887    1.308050    1.200900   1.9519   81.91 -0.2287  0.0075  0.2361  1118.5365  0.160802 -382.024158 -382.016361 -382.015417 -382.056227  31.152 -1836.280842 -1848.275049 -1858.943957 -1706.789339
87593    gdb_87594               CC1NC11C=CC2OC12       3.38106    1.313360    1.206180   0.8237   77.78 -0.2419 -0.0065  0.2355  1097.7592  0.148068 -401.907572 -401.899872 -401.898927 -401.939611  30.388 -1775.393016 -1786.559539 -1796.634823 -1652.620253
87594    gdb_87595               CC1OC11C=CC2CC12       3.43524    1.292390    1.177290   1.8494   81.80 -0.2346  0.0039  0.2384  1130.5759  0.159482 -385.873734 -385.865889 -385.864944 -385.905832  31.264 -1902.763538 -1914.728252 -1925.396532 -1773.650423
87595    gdb_87596               CC1OC11C=CC2NC12       3.46352    1.307700    1.188030   1.1543   78.20 -0.2408 -0.0032  0.2376  1105.6990  0.147997 -401.910378 -401.902649 -401.901704 -401.942431  30.482 -1777.153806 -1788.302131 -1798.377416 -1654.389828
87596    gdb_87597               CC1OC11C=CC2OC12       3.51333    1.313060    1.193550   0.8882   74.01 -0.2483 -0.0173  0.2310  1084.9681  0.135263 -421.792392 -421.784760 -421.783816 -421.824413  29.721 -1715.387468 -1725.708108 -1735.191024 -1599.340973
87597    gdb_87598               CN1CC11C=CC2NC12       3.28848    1.364430    1.260720   1.6702   82.51 -0.2119  0.0044  0.2164  1085.7987  0.160395 -382.012266 -382.004512 -382.003568 -382.044225  31.006 -1828.818505 -1840.839695 -1851.508603 -1699.257976
87598    gdb_87599               CN1CC11C=CC2OC12       3.35041    1.365430    1.261420   2.5986   78.37 -0.2234 -0.0091  0.2143  1067.6846  0.147738 -401.895234 -401.887594 -401.886649 -401.927147  30.212 -1767.650810 -1778.854983 -1788.930268 -1644.798980
87599    gdb_87600               OC1CC11C=CC2CC12       3.25845    1.319250    1.217390   1.5043   81.94 -0.2123  0.0234  0.2357  1100.4029  0.160023 -385.864956 -385.857205 -385.856261 -385.896864  31.517 -1897.255264 -1909.278964 -1919.947872 -1768.022923
87600    gdb_87601               OC1CC11C=CC2CN12       3.29978    1.379010    1.269380   0.7864   78.58 -0.2076  0.0132  0.2208  1053.2076  0.148072 -401.902869 -401.895270 -401.894326 -401.934616  30.667 -1772.441841 -1783.671742 -1793.747654 -1649.485845
87601    gdb_87602               OC1CC11C=CC2NC12       3.30321    1.332680    1.224970   2.5229   78.42 -0.2208  0.0160  0.2369  1077.3314  0.148591 -401.902036 -401.894408 -401.893463 -401.933892  30.699 -1771.919126 -1783.130829 -1793.206114 -1649.031529
87602    gdb_87603               OC1CC11C=CC2OC12       3.35916    1.337200    1.228710   2.8632   74.21 -0.2336  0.0024  0.2360  1057.1288  0.135850 -421.786117 -421.778576 -421.777632 -421.817962  29.939 -1711.449849 -1721.827593 -1731.310509 -1595.292913
87603    gdb_87604               OC1CC11N=CN2CC12       3.45979    1.363080    1.271530   1.9294   73.80 -0.2305 -0.0128  0.2177  1032.8082  0.137042 -417.964667 -417.957301 -417.956357 -417.996302  29.325 -1662.616471 -1673.103401 -1682.586317 -1545.967568
87604    gdb_87605                CC1CC11C=CCC1=O       2.61642    1.485730    1.120210   2.6100   83.14 -0.2337 -0.0130  0.2207  1145.6228  0.159028 -385.920058 -385.911667 -385.910723 -385.952974  32.310 -1931.832265 -1943.454359 -1954.123267 -1803.232453
87605    gdb_87606                CC1CC11C=CNC1=O       2.70080    1.513570    1.141980   3.0238   79.16 -0.2059 -0.0017  0.2042  1107.2023  0.148300 -401.991670 -401.983386 -401.982442 -402.024328  31.889 -1828.165268 -1838.965325 -1849.041237 -1705.780933
87606    gdb_87607                CC1CC11N=CNC1=N       2.71670    1.552030    1.167030   2.9126   80.69 -0.2159 -0.0040  0.2119  1092.6721  0.148925 -398.150399 -398.142108 -398.141164 -398.183079  31.715 -1766.894034 -1777.689071 -1787.764983 -1644.163314
87607    gdb_87608                CC1CC11N=CNC1=O       2.74398    1.550690    1.171340   2.0661   75.47 -0.2377 -0.0157  0.2220  1072.9064  0.137077 -418.055134 -418.047102 -418.046157 -418.087642  30.434 -1719.385328 -1729.454337 -1738.936626 -1603.284240
87608    gdb_87609                CC1CC11N=COC1=O       2.81772    1.537280    1.177050   2.2528   70.99 -0.2635 -0.0269  0.2365  1055.5319  0.124631 -437.930451 -437.922685 -437.921740 -437.962809  29.096 -1653.416562 -1662.763936 -1671.653228 -1543.958912
87609    gdb_87610                CC1NC11C=CCC1=O       2.68237    1.501720    1.121330   2.2189   79.67 -0.2399 -0.0267  0.2132  1123.2822  0.147790 -401.963116 -401.954878 -401.953934 -401.995907  31.385 -1810.247376 -1821.076299 -1831.152211 -1687.946499
87610    gdb_87611                CC1NC11C=CNC1=O       2.77523    1.529590    1.141390   2.8320   75.65 -0.2167 -0.0167  0.2000  1085.6502  0.137063 -418.033754 -418.025641 -418.024697 -418.066271  30.942 -1705.969185 -1715.987366 -1725.470282 -1589.873745
87611    gdb_87612                CC1OC11C=CCC1=O       2.77171    1.479650    1.107770   3.4526   75.91 -0.2397 -0.0357  0.2040  1117.6262  0.134712 -421.840319 -421.832115 -421.831170 -421.873205  30.855 -1745.462092 -1755.423797 -1764.906086 -1629.958393
87612    gdb_87613                CC1OC11C=CNC1=O       2.85421    1.508730    1.130190   3.9486   72.09 -0.2228 -0.0294  0.1934  1079.1522  0.123822 -437.910326 -437.902216 -437.901272 -437.942924  30.508 -1640.787943 -1649.919454 -1658.809374 -1531.480895
87613    gdb_87614                CN1CC11C=CCC1=O       2.67060    1.542490    1.147230   3.5669   80.37 -0.2234 -0.0226  0.2008  1106.0620  0.147112 -401.945955 -401.937732 -401.936788 -401.978734  31.402 -1799.478694 -1810.317029 -1820.392941 -1677.170287
87614    gdb_87615                CN1CC11C=CNC1=O       2.76642    1.567120    1.166980   4.0133   76.58 -0.2097 -0.0161  0.1935  1069.6393  0.136248 -418.016799 -418.008656 -418.007711 -418.049321  31.060 -1695.329770 -1705.329126 -1714.811415 -1579.237468
87615    gdb_87616                OC1CC11C=CCC1=O       2.66809    1.513420    1.129070   2.1966   75.74 -0.2354 -0.0166  0.2188  1090.0444  0.135246 -421.840792 -421.832647 -421.831703 -421.873485  31.143 -1745.758903 -1755.757632 -1765.240548 -1630.134095
87616    gdb_87617                OC1CC11C=CNC1=O       2.75840    1.539000    1.149670   2.2743   71.82 -0.2074 -0.0036  0.2038  1052.7461  0.124543 -437.911965 -437.903936 -437.902992 -437.944400  30.701 -1641.816430 -1650.998769 -1659.888689 -1532.407098
87617    gdb_87618                OC1CC11N=CNC1=N       2.76204    1.589050    1.178700   4.4794   73.40 -0.2224 -0.0155  0.2069  1034.4416  0.125357 -434.072327 -434.064441 -434.063497 -434.104598  30.328 -1581.569919 -1590.841364 -1599.731284 -1471.697485
87618    gdb_87619                OC1CC11N=CNC1=O       2.79171    1.584660    1.181830   3.3771   68.30 -0.2427 -0.0270  0.2157  1015.5065  0.113452 -453.976543 -453.968898 -453.967954 -454.008673  29.077 -1533.735535 -1542.269657 -1550.566581 -1430.512187
87619    gdb_87620                OC1CC11N=COC1=O       2.86288    1.567940    1.187370   2.2302   63.95 -0.2616 -0.0372  0.2244   999.1988  0.100904 -473.850774 -473.843346 -473.842402 -473.882808  27.844 -1467.085294 -1474.867033 -1482.570961 -1370.539269
87620    gdb_87621                 CC1CC11C=CCC1C       2.31794    1.458450    1.118030   0.2055   92.10 -0.2158  0.0282  0.2441  1231.4841  0.205989 -351.164273 -351.155122 -351.154178 -351.197794  36.008 -2221.069988 -2235.770014 -2248.810906 -2066.363919
87621    gdb_87622                 CC1CC11C=CCC1O       2.60442    1.363310    1.157190   1.3305   85.28 -0.2251  0.0214  0.2465  1182.0984  0.182591 -387.091333 -387.082420 -387.081476 -387.124758  34.714 -2038.966249 -2052.037889 -2063.892789 -1897.314877
87622    gdb_87623                 CC1CC11N=COC1C       2.61530    1.429590    1.180240   1.5402   80.25 -0.2256  0.0236  0.2492  1146.0692  0.170767 -403.161354 -403.152530 -403.151586 -403.195102  33.348 -1934.300885 -1946.539193 -1957.801097 -1799.229573
87623    gdb_87624                 CC1CC=CC11CC1O       2.46807    1.488280    1.142390   1.2244   84.96 -0.2181  0.0275  0.2456  1158.5417  0.182614 -387.086878 -387.078094 -387.077150 -387.120007  34.660 -2036.170696 -2049.323285 -2061.178185 -1894.333582
87624    gdb_87625                 CC1NC11C=CCC1C       2.38059    1.460500    1.108260   1.6469   88.33 -0.2216  0.0219  0.2435  1214.8217  0.194762 -367.209219 -367.200229 -367.199285 -367.242574  35.137 -2100.669836 -2114.581711 -2127.029607 -1952.236975
87625    gdb_87626                 CC1NC11C=CCC1O       2.42068    1.480390    1.128490   1.8257   81.34 -0.2270  0.0131  0.2401  1162.2328  0.171380 -403.135432 -403.126695 -403.125751 -403.168685  33.823 -1918.034597 -1930.327498 -1941.589402 -1782.652668
87626    gdb_87627                 CC1OC11C=CCC1C       2.45908    1.451620    1.095390   1.8463   84.76 -0.2350  0.0120  0.2469  1204.8488  0.181945 -387.095912 -387.086964 -387.086020 -387.129361  34.482 -2041.839612 -2054.889290 -2066.744190 -1900.203301
87627    gdb_87628                 CC1OC11C=CCC1O       2.53598    1.465420    1.118210   1.9984   78.14 -0.2360  0.0088  0.2448  1151.9998  0.158223 -423.019588 -423.010764 -423.009820 -423.053098  33.401 -1857.612383 -1868.962138 -1879.631046 -1729.129287
87628    gdb_87629                 CC1OC=NC11CC1O       2.55321    1.520990    1.223520   1.9202   72.80 -0.2275  0.0226  0.2502  1072.2576  0.147360 -439.083507 -439.075070 -439.074125 -439.116745  32.033 -1749.117959 -1759.821380 -1769.896665 -1626.841555
87629    gdb_87630                 CN1CC11C=CCC1O       2.41526    1.588350    1.213570   2.7605   81.83 -0.2291  0.0061  0.2352  1109.5235  0.171244 -403.129275 -403.120771 -403.119827 -403.162267  33.170 -1914.171024 -1926.610135 -1937.872039 -1778.625315
87630    gdb_87631                 OC1CC11C=CCC1O       2.64443    1.390890    1.174980   1.4700   77.98 -0.2259  0.0226  0.2485  1123.3384  0.159087 -423.013424 -423.004854 -423.003909 -423.046490  33.394 -1853.744417 -1865.253560 -1875.921840 -1724.982708
87631    gdb_87632               CC1C(=N)OC11CC1O       2.85239    1.237630    1.075020   3.5683   74.34 -0.2484  0.0295  0.2779  1183.4245  0.145891 -439.063379 -439.054447 -439.053503 -439.096968  33.497 -1736.487458 -1746.880262 -1756.956174 -1614.431310
87632    gdb_87633               CC1C(=O)CC11CC1O       2.83074    1.208640    1.039380   3.7796   76.50 -0.2362 -0.0170  0.2192  1210.1068  0.156615 -423.016233 -423.006977 -423.006033 -423.050599  34.587 -1855.507090 -1866.585761 -1877.254669 -1727.561142
87633    gdb_87634               CC1C(=O)CC11CN1C       2.85129    1.223550    1.046010   2.5857   80.39 -0.2319 -0.0222  0.2097  1227.0016  0.168321 -403.127488 -403.118100 -403.117156 -403.161776  34.952 -1913.049665 -1924.934058 -1936.195962 -1778.317208
87634    gdb_87635               CC1C(=O)NC11CC1O       2.85672    1.205020    1.061190   4.7176   73.75 -0.2382  0.0372  0.2754  1189.8883  0.145734 -439.084624 -439.075418 -439.074473 -439.118637  34.145 -1749.818887 -1760.039753 -1770.115038 -1628.028802
87635    gdb_87636               CC1C(=O)OC11CC1O       2.85781    1.238590    1.075800   4.7194   69.12 -0.2701  0.0112  0.2813  1162.3517  0.133936 -458.967719 -458.958956 -458.958011 -459.001193  32.435 -1688.730885 -1698.341186 -1707.823474 -1573.340138
87636    gdb_87637               CC1CC11CC(=O)C1C       2.63951    1.195860    1.036310   2.7647   83.49 -0.2364 -0.0176  0.2188  1273.3725  0.180164 -387.094059 -387.084481 -387.083537 -387.128689  35.862 -2040.676838 -2053.331185 -2065.186085 -1899.781615
87637    gdb_87638               CC1CC11CC(=O)C1O       2.53443    1.273360    1.099350   2.4696   76.69 -0.2439 -0.0283  0.2156  1195.0959  0.156868 -423.016334 -423.006996 -423.006052 -423.050580  34.541 -1855.570468 -1866.597684 -1877.266592 -1727.549220
87638    gdb_87639               CC1CC11CC(=O)N1C       2.88648    1.201190    0.993630   3.7669   81.85 -0.2254  0.0397  0.2650  1270.5637  0.169570 -403.161484 -403.151994 -403.151049 -403.195845  34.763 -1934.382461 -1946.202848 -1957.464125 -1799.695812
87639    gdb_87640               CC1CC11NC(=N)C1O       2.71982    1.252840    1.102120   2.9543   78.40 -0.2294  0.0226  0.2521  1196.9195  0.157973 -419.179373 -419.169985 -419.169041 -419.213470  34.945 -1797.003798 -1807.999011 -1818.667919 -1668.528861
87640    gdb_87641               CC1CC11NC(=O)C1C       2.72327    1.206210    1.051360   3.7201   80.70 -0.2357  0.0368  0.2725  1247.6806  0.169269 -403.163743 -403.154148 -403.153204 -403.198203  35.441 -1935.800004 -1947.554503 -1958.816407 -1801.175478
87641    gdb_87642               CC1CC11NC(=O)C1O       2.77634    1.231280    1.080700   2.6871   73.70 -0.2418  0.0218  0.2636  1190.2128  0.145720 -439.083744 -439.074371 -439.073427 -439.118007  34.148 -1749.266679 -1759.382751 -1769.458663 -1627.633472
87642    gdb_87643               CC1CC11OC(=N)C1C       2.66076    1.262680    1.088490   2.6262   81.45 -0.2459  0.0289  0.2748  1227.4273  0.169579 -403.143079 -403.133822 -403.132878 -403.176986  34.699 -1922.833158 -1934.799755 -1946.061659 -1787.861620
87643    gdb_87644               CC1CC11OC(=N)C1N       2.64393    1.284950    1.099310   1.5544   78.07 -0.2462  0.0209  0.2670  1198.1300  0.159003 -419.186646 -419.177537 -419.176593 -419.220389  34.165 -1801.567671 -1812.737959 -1823.406867 -1672.870596
87644    gdb_87645               CC1CC11OC(=N)C1O       2.72595    1.282440    1.112520   1.4169   74.53 -0.2540  0.0144  0.2684  1173.4794  0.145817 -439.063153 -439.054001 -439.053057 -439.097180  33.544 -1736.345641 -1746.600393 -1756.676305 -1614.564342
87645    gdb_87646               CC1CC11OC(=O)C1C       2.66479    1.264100    1.089810   4.0193   76.25 -0.2681  0.0112  0.2793  1207.0596  0.157615 -423.047335 -423.038241 -423.037296 -423.081140  33.650 -1875.023875 -1886.204203 -1896.872483 -1746.725895
87646    gdb_87647               CC1CC11OC(=O)C1N       2.64181    1.286590    1.098830   2.9885   72.90 -0.2448  0.0032  0.2480  1178.8351  0.146982 -439.090143 -439.081190 -439.080246 -439.123791  33.164 -1753.282109 -1763.661735 -1773.737647 -1631.262984
87647    gdb_87648               CC1CC11OC(=O)C1O       2.70146    1.290160    1.111460   3.1784   69.47 -0.2621 -0.0028  0.2593  1154.1771  0.133908 -458.965492 -458.956580 -458.955635 -458.999215  32.475 -1687.333423 -1696.850224 -1706.332513 -1572.098925
87648    gdb_87649               CC1NC11CC(=O)C1C       2.71542    1.192670    1.023950   2.5795   80.01 -0.2366 -0.0223  0.2143  1259.5282  0.168762 -403.138346 -403.128908 -403.127964 -403.172758  35.098 -1919.863158 -1931.716175 -1942.978080 -1785.208512
87649    gdb_87650               CC1NC11CC(=O)C1O       2.62677    1.254200    1.075200   1.6011   73.17 -0.2396 -0.0346  0.2049  1188.1056  0.145533 -439.060075 -439.050898 -439.049954 -439.094147  33.738 -1734.414168 -1744.653233 -1754.729145 -1612.661107
87650    gdb_87651               CC1OC11CC(=O)C1C       2.79054    1.190380    1.010150   2.2130   76.31 -0.2408 -0.0264  0.2144  1250.0984  0.155908 -423.023346 -423.013988 -423.013044 -423.057639  34.456 -1859.970561 -1870.985227 -1881.654135 -1731.978806
87651    gdb_87652               CC1OC11CC(=O)C1O       2.74700    1.234940    1.054790   1.9512   69.25 -0.2470 -0.0407  0.2063  1182.9484  0.132220 -458.943348 -458.934026 -458.933082 -458.978102  33.275 -1673.437864 -1682.697386 -1692.180302 -1558.850328
87652    gdb_87653               CN1C(=O)CC11CC1O       2.90540    1.301890    1.061970   4.8274   74.71 -0.2258  0.0402  0.2660  1160.7773  0.146152 -439.081582 -439.072489 -439.071545 -439.115412  33.410 -1747.910004 -1758.201779 -1768.277691 -1626.005086
87653    gdb_87654               CN1CC11CC(=O)C1O       2.60582    1.344460    1.146510   4.4246   73.25 -0.2297 -0.0293  0.2004  1135.9083  0.145558 -439.049167 -439.040385 -439.039441 -439.082605  33.117 -1727.569300 -1738.056230 -1748.132142 -1605.418398
87654    gdb_87655               NC1C(=N)OC11CC1O       2.91366    1.245590    1.067310   4.5575   71.16 -0.2462  0.0209  0.2671  1161.4427  0.135104 -455.104265 -455.095522 -455.094578 -455.137627  33.050 -1613.539620 -1623.161843 -1632.644759 -1497.718401
87655    gdb_87656               NC1C(=O)OC11CC1O       2.91056    1.246520    1.067540   5.5963   65.87 -0.2521  0.0031  0.2552  1141.0891  0.123182 -475.008557 -474.999995 -474.999051 -475.041774  32.002 -1565.752927 -1574.600176 -1583.490096 -1456.578283
87656    gdb_87657               OC1CC11CC(=O)C1O       2.59332    1.294450    1.105910   3.3734   69.63 -0.2429 -0.0285  0.2144  1140.4721  0.133238 -458.937965 -458.928920 -458.927976 -458.971945  33.316 -1670.059983 -1679.493326 -1688.976242 -1554.986755
87657    gdb_87658               OC1CC11NC(=N)C1O       2.73798    1.299730    1.121770   3.3982   71.24 -0.2323  0.0199  0.2522  1132.4434  0.134529 -455.101220 -455.092149 -455.091205 -455.135212  33.472 -1611.628855 -1621.045255 -1630.528171 -1496.202967
87658    gdb_87659               OC1CC11NC(=O)C1O       2.79680    1.275620    1.105570   3.6780   66.40 -0.2454  0.0140  0.2593  1123.4710  0.122215 -475.004443 -474.995409 -474.994465 -475.038624  32.694 -1563.171355 -1571.722420 -1580.612340 -1454.601630
87659    gdb_87660               OC1CC11OC(=N)C1O       2.66615    1.331390    1.122380   1.0131   67.17 -0.2568 -0.0030  0.2538  1114.2180  0.122362 -474.982175 -474.973514 -474.972570 -475.015536  32.195 -1549.197984 -1557.983110 -1566.873030 -1440.113702
87660    gdb_87661               OC1CC11OC(=O)C1O       2.72048    1.329810    1.127470   3.0405   62.16 -0.2635 -0.0149  0.2486  1092.4700  0.109975 -494.883990 -494.875279 -494.874335 -494.917560  31.396 -1499.856952 -1507.722149 -1516.019073 -1397.641383
87661    gdb_87662              CC1CC11CC(=O)C=C1       3.41044    1.130460    0.974620   4.0018   85.14 -0.2326 -0.0410  0.1917  1256.5224  0.159342 -385.921830 -385.913523 -385.912578 -385.954805  32.147 -1932.944211 -1944.619016 -1955.287296 -1804.381422
87662    gdb_87663              CC1CC11NC(=O)C=C1       3.37654    1.202650    1.023090   4.6864   81.79 -0.2296 -0.0263  0.2033  1200.3874  0.147920 -401.987439 -401.979053 -401.978109 -402.020430  32.021 -1825.510277 -1836.246329 -1846.322241 -1703.334902
87663    gdb_87664              CC1CC11OC(=N)C=C1       3.27370    1.287580    1.069880   4.0641   84.32 -0.2254 -0.0313  0.1940  1169.4236  0.147909 -401.962037 -401.953962 -401.953018 -401.994588  31.327 -1809.570294 -1820.501500 -1830.577412 -1687.118815
87664    gdb_87665              CC1CC11OC(=O)C=C1       3.29930    1.283230    1.069060   4.8243   78.17 -0.2520 -0.0424  0.2096  1148.6518  0.135825 -421.868106 -421.860201 -421.859257 -421.900547  30.289 -1762.898684 -1773.048015 -1782.530931 -1647.115744
87665    gdb_87666              CC1NC11CC(=O)C=C1       3.55709    1.128320    0.969300   4.0649   82.21 -0.2358 -0.0500  0.1858  1238.9469  0.147862 -401.965643 -401.957451 -401.956507 -401.998591  31.363 -1811.833091 -1822.690879 -1832.766791 -1689.630733
87666    gdb_87667              CC1OC11CC(=O)C=C1       3.63593    1.135480    0.968300   3.1850   77.29 -0.2443 -0.0562  0.1881  1220.7449  0.135031 -421.848917 -421.840811 -421.839867 -421.881787  30.704 -1750.857414 -1760.880615 -1770.363531 -1635.343675
87667    gdb_87668              CN1CC11CC(=O)C=C1       3.58673    1.152040    0.999250   3.0121   81.31 -0.2384 -0.0483  0.1902  1212.8347  0.147496 -401.953065 -401.944945 -401.944001 -401.985822  31.205 -1803.940283 -1814.843252 -1824.919164 -1681.618071
87668    gdb_87669              OC1CC11CC(=O)C=C1       3.46760    1.155960    0.989910   5.0422   77.64 -0.2324 -0.0423  0.1901  1193.7736  0.135572 -421.843044 -421.834980 -421.834036 -421.875807  30.985 -1747.172054 -1757.221610 -1766.704526 -1631.591171
87669    gdb_87670              OC1CC11NC(=O)C=C1       3.37083    1.266450    1.043250   5.7409   74.39 -0.2309 -0.0294  0.2016  1129.8467  0.124713 -437.908177 -437.900385 -437.899441 -437.940359  30.349 -1639.439426 -1648.770485 -1657.660405 -1529.871335
87670    gdb_87671              OC1CC11OC(=N)C=C1       3.30104    1.332510    1.092540   4.0604   76.74 -0.2335 -0.0413  0.1922  1102.8173  0.124231 -437.882277 -437.874554 -437.873610 -437.914452  30.049 -1623.186943 -1632.561300 -1641.451220 -1513.614459
87671    gdb_87672              OC1CC11OC(=O)C=C1       3.33359    1.322720    1.089470   4.1735   70.81 -0.2549 -0.0530  0.2019  1084.3402  0.112061 -457.787792 -457.780204 -457.779259 -457.819901  29.080 -1576.167694 -1584.738211 -1593.034508 -1473.291358
87672    gdb_87673              CC1(C)CC2(CC2O)C1       3.05768    1.088840    0.973010   1.3515   86.44 -0.2313  0.0754  0.3067  1345.1284  0.203234 -388.268218 -388.258038 -388.257094 -388.303361  38.611 -2149.620558 -2163.674250 -2176.715142 -1995.676285
87673    gdb_87674              CC1(C)CC2(CC2O)O1       3.27582    1.103240    0.993470   1.1734   79.65 -0.2214  0.0725  0.2939  1298.1817  0.179434 -424.199827 -424.190166 -424.189222 -424.234130  37.058 -1970.371357 -1982.972993 -1994.827893 -1829.014915
87674    gdb_87675              CC1(O)CC2(CC2O)C1       3.13324    1.110630    0.986470   1.3158   79.54 -0.2430  0.0720  0.3150  1281.6775  0.180092 -424.198406 -424.188857 -424.187913 -424.232327  37.183 -1969.479667 -1982.151584 -1994.006484 -1827.883516
87675    gdb_87676              CC1CC11CC(C)(C)C1       3.01983    1.072570    0.959690   0.1209   93.80 -0.2538  0.0815  0.3353  1408.0843  0.227242 -352.347986 -352.337859 -352.336915 -352.382644  39.532 -2336.008929 -2351.873612 -2366.100496 -2168.645376
87676    gdb_87677              CC1CC11CC(C)(C)O1       3.23308    1.083030    0.977390   1.4790   86.70 -0.2177  0.0855  0.3033  1363.8020  0.202994 -388.278767 -388.268788 -388.267844 -388.313424  38.306 -2156.240151 -2170.419972 -2183.460864 -2001.990908
87677    gdb_87678              CC1CC11CC(C)(O)C1       3.30790    1.013880    0.933490   1.2673   86.75 -0.2454  0.0748  0.3202  1394.3496  0.203591 -388.276175 -388.266289 -388.265344 -388.310478  38.447 -2154.613647 -2168.851827 -2181.892091 -2000.142267
87678    gdb_87679              CC1NC11CC(C)(O)C1       3.45339    1.004630    0.934130   2.0233   83.25 -0.2351  0.0714  0.3065  1377.0194  0.192162 -404.320835 -404.311068 -404.310124 -404.355183  37.695 -2034.034028 -2047.457701 -2059.905597 -1885.968259
87679    gdb_87680              CC1OC11CC(C)(C)C1       3.21526    1.053520    0.958770   1.8258   86.39 -0.2526  0.0777  0.3303  1376.3028  0.203106 -388.279823 -388.269945 -388.269001 -388.314115  38.095 -2156.902800 -2171.145999 -2184.186892 -2002.424517
87680    gdb_87681              CC1OC11CC(C)(O)C1       3.34465    1.057420    0.964730   1.8335   79.52 -0.2519  0.0656  0.3174  1331.0578  0.179338 -424.206859 -424.197200 -424.196256 -424.241097  37.020 -1974.784001 -1987.386891 -1999.241791 -1833.386770
87681    gdb_87682              CN1CC11CC(C)(O)C1       3.38962    1.046230    0.960400   1.4854   83.45 -0.2231  0.0716  0.2948  1343.1562  0.191863 -404.310693 -404.301012 -404.300068 -404.344714  37.489 -2027.669832 -2041.147470 -2053.595366 -1879.398868
87682    gdb_87683               CC1CC11CC(C)C1=O       2.64294    1.203700    1.015000   2.8339   85.26 -0.2294 -0.0148  0.2146  1298.2712  0.180926 -387.100496 -387.090901 -387.089957 -387.135170  35.524 -2044.716114 -2057.359793 -2069.214693 -1903.848501
87683    gdb_87684               CC1CC11CC(O)C1=O       2.78193    1.180280    1.005540   2.1707   78.01 -0.2307 -0.0273  0.2034  1256.5283  0.157088 -423.020627 -423.011141 -423.010197 -423.055433  34.431 -1858.264365 -1869.198709 -1879.867617 -1730.594521
87684    gdb_87685               CC1CC11CN(C)C1=O       3.03031    1.152300    0.971740   3.5301   83.18 -0.2377  0.0372  0.2750  1306.7242  0.170228 -403.163753 -403.154226 -403.153282 -403.198292  34.322 -1935.806279 -1947.603448 -1958.865352 -1801.231327
87685    gdb_87686               CC1CC11NC(C)C1=O       2.59537    1.259370    1.045010   2.4612   81.98 -0.2287 -0.0204  0.2083  1255.6877  0.169312 -403.139384 -403.129895 -403.128951 -403.173880  34.991 -1920.514512 -1932.335527 -1943.597431 -1785.912577
87686    gdb_87687               CC1CC11OC(C)C1=O       2.54766    1.323100    1.067680   1.4425   78.45 -0.2414 -0.0268  0.2146  1217.5866  0.156503 -423.020850 -423.011491 -423.010547 -423.055168  34.186 -1858.404299 -1869.418337 -1880.087245 -1730.428231
87687    gdb_87688               CC1CC2(CC2O)C1=O       2.64253    1.239760    1.033000   2.6900   78.02 -0.2312 -0.0176  0.2136  1233.3586  0.157142 -423.020878 -423.011515 -423.010571 -423.055407  34.373 -1858.421869 -1869.433397 -1880.102305 -1730.578206
87688    gdb_87689               CC1CC2(CN2C)C1=O       2.81617    1.205310    1.015760   3.7361   82.15 -0.2261 -0.0250  0.2011  1272.2243  0.169016 -403.128218 -403.118829 -403.117885 -403.162569  34.614 -1913.507747 -1925.391512 -1936.653416 -1778.814823
87689    gdb_87690               CC1NC11CC(C)C1=O       2.59819    1.244900    1.033340   2.0269   81.95 -0.2380 -0.0279  0.2100  1261.7832  0.169594 -403.143478 -403.134046 -403.133102 -403.178013  34.663 -1923.083534 -1934.940317 -1946.202221 -1788.506072
87690    gdb_87691               CC1NC11CC(O)C1=O       2.67531    1.239370    1.029560   0.6312   74.99 -0.2354 -0.0405  0.1949  1216.8683  0.145860 -439.062610 -439.053371 -439.052427 -439.097223  33.512 -1736.004904 -1746.205062 -1756.280974 -1614.591325
87691    gdb_87692               CC1NC11CN(C)C1=O       3.14797    1.148870    0.965540   2.7197   79.79 -0.2435  0.0244  0.2679  1290.2295  0.158873 -419.207758 -419.198365 -419.197421 -419.242178  33.530 -1814.815641 -1825.807717 -1836.476625 -1686.543389
87692    gdb_87693               CC1NC2(CC2O)C1=O       2.52132    1.373470    1.091690   2.7472   74.65 -0.2381 -0.0274  0.2107  1161.2537  0.146167 -439.062514 -439.053676 -439.052732 -439.096240  33.100 -1735.944663 -1746.396453 -1756.472365 -1613.974483
87693    gdb_87694               CC1OC11CC(C)C1=O       2.64395    1.237670    1.029500   3.4369   77.62 -0.2369 -0.0371  0.1997  1249.6210  0.156555 -423.022140 -423.012778 -423.011833 -423.056686  34.086 -1859.213786 -1870.225941 -1880.894222 -1731.380790
87694    gdb_87695               CC1OC11CC(O)C1=O       2.72632    1.233900    1.027330   1.9785   70.68 -0.2361 -0.0501  0.1860  1203.6977  0.132740 -458.941320 -458.932114 -458.931170 -458.976313  32.955 -1672.165275 -1681.497589 -1690.980505 -1557.727714
87695    gdb_87696               CC1OC11CN(C)C1=N       3.12192    1.161780    0.970040   3.9708   80.48 -0.2228  0.0235  0.2463  1287.3136  0.157515 -419.179834 -419.170277 -419.169333 -419.214644  34.040 -1797.293080 -1808.182244 -1818.851152 -1669.265556
87696    gdb_87697               CC1OC11CN(C)C1=O       3.21155    1.146890    0.960990   4.1927   75.79 -0.2449  0.0148  0.2597  1277.5723  0.145916 -439.087206 -439.077919 -439.076975 -439.121513  32.894 -1751.439115 -1761.609153 -1771.685065 -1629.833518
87697    gdb_87698               CC1OC2(CC2O)C1=O       2.51469    1.412190    1.105630   1.5758   71.13 -0.2442 -0.0351  0.2091  1135.3367  0.132930 -458.940907 -458.931996 -458.931052 -458.974716  32.774 -1671.906114 -1681.423543 -1690.906459 -1556.725582
87698    gdb_87699               CN1CC11CC(O)C1=O       2.96348    1.186360    1.017170   2.9207   74.79 -0.2331 -0.0378  0.1953  1222.8835  0.145164 -439.048316 -439.039037 -439.038092 -439.082782  33.516 -1727.035290 -1737.210348 -1747.285633 -1605.529467
87699    gdb_87700               CN1CC11CN(C)C1=O       3.11198    1.185360    0.994030   4.5262   79.97 -0.2311  0.0260  0.2571  1263.5241  0.158286 -419.192159 -419.182830 -419.181886 -419.226423  33.422 -1805.027128 -1816.059364 -1826.728272 -1676.656985
87700    gdb_87701               CN1CC2(CC2O)C1=O       3.06301    1.172340    0.982070   3.0874   75.98 -0.2382  0.0343  0.2725  1245.8673  0.146577 -439.084346 -439.075104 -439.074160 -439.118622  33.113 -1749.644439 -1759.842715 -1769.918627 -1628.019390
87701    gdb_87702               OC1CC11CC(O)C1=O       2.79105    1.209230    1.019690   2.7116   70.82 -0.2312 -0.0301  0.2011  1194.9796  0.133343 -458.940408 -458.931185 -458.930241 -458.974959  33.261 -1671.592987 -1680.914633 -1690.397549 -1556.878067
87702    gdb_87703                CC1C(O)CC11CC1O       2.87503    1.123970    1.042660   1.8777   79.27 -0.2417  0.0722  0.3139  1262.2197  0.180578 -424.192925 -424.183216 -424.182272 -424.227216  36.860 -1966.040290 -1978.611806 -1990.466706 -1824.676318
87703    gdb_87704                CC1C(O)CC11CN1C       2.78772    1.246940    1.066020   0.8174   83.09 -0.2215  0.0690  0.2905  1242.7528  0.192351 -404.304793 -404.294974 -404.294030 -404.339252  37.095 -2023.967529 -2037.358571 -2049.806467 -1875.971413
87704    gdb_87705                CC1CC11CC(C)C1C       2.24663    1.279880    1.129850   0.1541   92.91 -0.2534  0.0811  0.3345  1304.6297  0.227843 -352.345113 -352.334987 -352.334042 -352.379702  39.154 -2334.206096 -2350.071406 -2364.297662 -2166.799245
87705    gdb_87706                CC1CC11CC(C)C1O       2.31379    1.287170    1.153660   1.4703   85.78 -0.2461  0.0656  0.3117  1251.1100  0.204643 -388.273658 -388.263822 -388.262877 -388.308048  37.776 -2153.034207 -2167.303762 -2180.344026 -1998.617420
87706    gdb_87707                CC1CC11CC(O)C1C       2.82966    1.087720    1.009440   1.4970   85.75 -0.2520  0.0677  0.3197  1337.1983  0.204285 -388.271642 -388.261695 -388.260751 -388.306083  38.035 -2151.769149 -2165.969050 -2179.009942 -1997.384365
87707    gdb_87708                CC1CC11CC(O)C1O       2.35161    1.336710    1.209520   2.1900   78.62 -0.2462  0.0536  0.2998  1175.4826  0.181267 -424.199356 -424.189914 -424.188970 -424.233323  36.168 -1970.075801 -1982.814861 -1994.669761 -1828.508515
87708    gdb_87709                CC1CC11OC(C)C1C       2.41881    1.269720    1.129330   1.6084   86.04 -0.2190  0.0810  0.3000  1271.8137  0.203670 -388.273122 -388.263062 -388.262118 -388.308144  37.797 -2152.697862 -2166.826855 -2179.867747 -1998.677661
87709    gdb_87710                CC1CC11OC(C)C1O       2.43996    1.301810    1.167080   0.5849   78.97 -0.2289  0.0602  0.2890  1209.2110  0.180260 -424.199529 -424.189751 -424.188807 -424.234254  36.489 -1970.184360 -1982.712577 -1994.567477 -1829.092726
87710    gdb_87711                CC1CC2(CC2O)C1C       2.26151    1.305930    1.146220   1.4580   85.62 -0.2305  0.0757  0.3062  1246.5224  0.203941 -388.265348 -388.255247 -388.254303 -388.300190  38.197 -2147.819607 -2161.922872 -2174.963764 -1993.686454
87711    gdb_87712                CC1CC2(CC2O)C1O       2.31911    1.321600    1.177000   1.7479   78.52 -0.2366  0.0683  0.3049  1189.6543  0.180639 -424.193857 -424.183991 -424.183047 -424.228882  36.782 -1966.625129 -1979.098125 -1990.953025 -1825.721748
87712    gdb_87713                CC1CC2(CN2C)C1O       2.98242    1.135740    1.058290   1.9357   83.68 -0.2220  0.0641  0.2860  1289.6773  0.192529 -404.303534 -404.293780 -404.292836 -404.337810  36.964 -2023.177495 -2036.609325 -2049.057221 -1875.066545
87713    gdb_87714                CC1NC11CC(C)C1O       2.34237    1.293010    1.152450   1.4758   82.26 -0.2373  0.0617  0.2990  1230.5245  0.193291 -404.319293 -404.309600 -404.308656 -404.353514  36.991 -2033.066409 -2046.536517 -2058.984413 -1884.920947
87714    gdb_87715                CC1NC11CC(O)C1C       2.92338    1.085400    0.996620   2.1052   82.31 -0.2371  0.0627  0.2998  1323.5982  0.193007 -404.315961 -404.306164 -404.305219 -404.350364  37.201 -2030.975549 -2044.380396 -2056.827665 -1882.944293
87715    gdb_87716                CC1NC11CC(O)C1O       2.42222    1.312110    1.190010   1.3121   75.07 -0.2387  0.0534  0.2920  1166.9438  0.169824 -440.244803 -440.235420 -440.234476 -440.278831  35.446 -1849.990031 -1861.876934 -1873.138838 -1714.838397
87716    gdb_87717                CC1OC11CC(C)C1C       2.35091    1.268300    1.109490   1.7791   85.58 -0.2499  0.0733  0.3233  1278.3101  0.203702 -388.277607 -388.267672 -388.266727 -388.312044  37.716 -2155.512240 -2169.719672 -2182.759936 -2001.124946
87717    gdb_87718                CC1OC11CC(C)C1O       2.42035    1.287840    1.146020   1.9494   78.85 -0.2491  0.0558  0.3049  1218.0718  0.180181 -424.203396 -424.193653 -424.192709 -424.237666  36.521 -1972.610937 -1985.161117 -1997.016017 -1831.233787
87718    gdb_87719                CC1OC11CC(O)C1C       2.42223    1.262730    1.110060   1.2390   78.58 -0.2527  0.0560  0.3087  1233.5366  0.179973 -424.201560 -424.191769 -424.190825 -424.236071  36.623 -1971.458830 -1983.978890 -1995.833790 -1830.232910
87719    gdb_87720                CC1OC11CC(O)C1O       2.50799    1.300620    1.172650   1.6759   71.83 -0.2565  0.0420  0.2985  1159.3871  0.157041 -460.129408 -460.120183 -460.119238 -460.163302  34.746 -1789.849568 -1800.947065 -1811.615345 -1661.351413
87720    gdb_87721                CC1OC11CN(C)C1C       2.79246    1.159570    0.980600   1.0747   84.05 -0.2170  0.0821  0.2991  1338.0173  0.191616 -404.314362 -404.304427 -404.303483 -404.348872  36.890 -2029.972162 -2043.290413 -2055.738309 -1882.008050
87721    gdb_87722                CC1OC2(CC2O)C1C       2.37065    1.371970    1.177290   2.9202   78.50 -0.2286  0.0700  0.2985  1185.2266  0.180344 -424.194948 -424.185399 -424.184454 -424.229287  36.248 -1967.309741 -1979.981658 -1991.835930 -1825.975889
87722    gdb_87723                CC1OC2(CC2O)C1O       2.41938    1.396620    1.211980   1.5685   71.54 -0.2368  0.0575  0.2943  1126.1478  0.157061 -460.120759 -460.111585 -460.110641 -460.154665  34.805 -1784.422243 -1795.551743 -1806.220651 -1655.931618
87723    gdb_87724                CN1CC11CC(O)C1O       2.39662    1.461740    1.343200   2.4755   75.40 -0.2453  0.0728  0.3182  1086.0753  0.170384 -440.238669 -440.229871 -440.228927 -440.271855  34.208 -1846.140891 -1858.394886 -1869.656790 -1710.460895
87724    gdb_87725                OC1CC11CC(O)C1O       2.34418    1.435960    1.279840   2.4304   71.51 -0.2445  0.0635  0.3080  1089.6481  0.158235 -460.122637 -460.113731 -460.112786 -460.155977  34.545 -1785.600705 -1796.898377 -1807.566657 -1656.754909
87725    gdb_87726               CC1CC11CC(C)C=C1       3.11797    1.104610    0.943790   0.1779   93.51 -0.2156  0.0284  0.2440  1375.1194  0.205871 -351.165770 -351.156515 -351.155571 -351.199721  36.079 -2222.009369 -2236.644134 -2249.685026 -2067.573129
87726    gdb_87727               CC1CC11CC(O)C=C1       2.88322    1.202980    1.012540   1.8596   85.87 -0.2294  0.0137  0.2431  1264.7061  0.182510 -387.090941 -387.081946 -387.081002 -387.125029  34.795 -2038.720265 -2051.740449 -2063.595349 -1897.484932
87727    gdb_87728               CC1CC11OC(C)C=C1       2.89399    1.302460    1.057700   1.2060   86.98 -0.2068  0.0171  0.2239  1236.8079  0.181339 -387.090642 -387.081574 -387.080630 -387.124440  34.830 -2038.532640 -2051.507016 -2063.361916 -1897.115329
87728    gdb_87729               CC1CC2(CC2O)C=C1       3.14287    1.132850    0.961210   1.2851   86.30 -0.2182  0.0260  0.2442  1308.8700  0.182295 -387.087620 -387.078643 -387.077699 -387.121522  34.834 -2036.636308 -2049.667787 -2061.522687 -1895.284258
87729    gdb_87730               CC1NC11CC(C)C=C1       3.25113    1.099480    0.940310   1.2705   90.44 -0.2182  0.0164  0.2347  1357.4544  0.194617 -367.211923 -367.202825 -367.201881 -367.245774  35.224 -2102.366621 -2116.210724 -2128.658620 -1954.245004
87730    gdb_87731               CC1NC11CC(O)C=C1       3.09658    1.154090    0.982450   2.3214   82.83 -0.2269  0.0026  0.2295  1269.3178  0.171232 -403.135959 -403.127119 -403.126175 -403.170092  33.916 -1918.365294 -1930.593562 -1941.855466 -1783.535573
87731    gdb_87732               CC1OC11CC(C)C=C1       3.28813    1.111970    0.946280   1.8472   85.94 -0.2377  0.0113  0.2490  1333.2381  0.181775 -387.096933 -387.087888 -387.086943 -387.130985  34.556 -2042.480299 -2055.469108 -2067.323380 -1901.222376
87732    gdb_87733               CC1OC11CC(O)C=C1       3.15070    1.162680    0.987670   1.7814   78.32 -0.2468 -0.0034  0.2434  1247.2250  0.158394 -423.020593 -423.011857 -423.010913 -423.054406  33.260 -1858.243029 -1869.648005 -1880.316913 -1729.950069
87733    gdb_87734               CC1OC2(CC2O)C=C1       2.90510    1.370650    1.092660   2.6847   79.25 -0.2160  0.0077  0.2238  1158.9130  0.157975 -423.012447 -423.003875 -423.002931 -423.045610  33.320 -1853.131341 -1864.639228 -1875.308136 -1724.430500
87734    gdb_87735               CN1CC11CC(O)C=C1       3.29776    1.130420    0.974810   0.9118   82.56 -0.2235  0.0078  0.2314  1271.4466  0.170876 -403.123994 -403.115276 -403.114332 -403.157468  33.750 -1910.857149 -1923.161973 -1934.423877 -1775.613899
87735    gdb_87736               OC1CC11CC(O)C=C1       2.93337    1.235110    1.032490   3.0195   78.52 -0.2321  0.0116  0.2437  1200.6131  0.158993 -423.012790 -423.004118 -423.003174 -423.046507  33.517 -1853.346576 -1864.791713 -1875.460621 -1724.993376
87736    gdb_87737               CC1CC11CC(C1)C#C       4.47255    0.861820    0.814580   0.8739   90.88 -0.2501  0.0513  0.3014  1486.3645  0.180908 -349.902074 -349.892722 -349.891778 -349.936246  35.976 -2056.880376 -2069.677167 -2081.532067 -1915.953777
87737    gdb_87738               CC1CC11CC(C1)C#N       4.48029    0.862570    0.815560   4.4267   85.22 -0.2781  0.0308  0.3089  1455.0521  0.170799 -366.010782 -366.001812 -366.000867 -366.044817  33.787 -1976.491453 -1988.638772 -1999.900048 -1841.856259
87738    gdb_87739               CC1CC11CC(N1)C#N       4.71908    0.872910    0.830050   4.9733   81.53 -0.2334  0.0178  0.2512  1422.7094  0.159151 -382.047375 -382.038494 -382.037550 -382.081269  33.279 -1850.849718 -1862.163705 -1872.832613 -1722.503420
87739    gdb_87740               CC1CC11CC(O1)C#C       4.75761    0.904710    0.867920   1.7049   83.14 -0.2299  0.0232  0.2531  1397.2575  0.156728 -385.822384 -385.813231 -385.812287 -385.856650  34.449 -1870.540951 -1881.684883 -1892.353791 -1742.788276
87740    gdb_87741               CC1CC11CC(O1)C#N       4.71917    0.911800    0.876540   4.4837   77.53 -0.2504  0.0018  0.2522  1361.1307  0.146467 -401.927970 -401.919182 -401.918238 -401.962017  32.376 -1788.192945 -1798.676737 -1808.752649 -1666.680219
87741    gdb_87742               CC1NC11CC(C1)C#N       4.75178    0.854980    0.811670   4.4217   81.82 -0.2545  0.0293  0.2838  1440.1009  0.159518 -382.055910 -382.047119 -382.046175 -382.089693  32.953 -1856.205507 -1867.575971 -1878.244879 -1727.789556
87742    gdb_87743               CC1OC11CC(C1)C#C       4.93994    0.852210    0.810290   1.7653   83.47 -0.2551  0.0478  0.3029  1455.1078  0.156826 -385.833430 -385.824337 -385.823392 -385.867334  34.455 -1877.472415 -1888.653998 -1899.322278 -1749.492582
87743    gdb_87744               CC1OC11CC(C1)C#N       4.95141    0.852870    0.810880   4.5659   77.98 -0.2752  0.0269  0.3021  1424.2661  0.146669 -401.941217 -401.932505 -401.931561 -401.974945  32.290 -1796.505556 -1807.037040 -1817.112952 -1674.792656
87744    gdb_87745               CN1CC11CC(C1)C#N       4.21313    0.937590    0.916000   3.7418   81.18 -0.2400  0.0295  0.2695  1338.3107  0.159085 -382.044097 -382.035321 -382.034377 -382.078146  32.749 -1848.792744 -1860.172619 -1870.841527 -1720.543709
87745    gdb_87746               OC1CC11CC(C1)C#C       4.58070    0.874400    0.824610   1.9274   83.67 -0.2467  0.0510  0.2977  1420.5900  0.157435 -385.824105 -385.815076 -385.814132 -385.857911  34.694 -1871.620894 -1882.842637 -1893.511545 -1743.579565
87746    gdb_87747               OC1CC11CC(C1)C#N       4.58307    0.876310    0.826500   5.2287   78.07 -0.2675  0.0307  0.2981  1388.1759  0.147269 -401.932884 -401.924233 -401.923289 -401.966547  32.516 -1791.276524 -1801.846285 -1811.922197 -1669.522835
87747    gdb_87748               OC1CC11CC(N1)C#N       4.82437    0.885160    0.839160   5.3950   74.44 -0.2375  0.0162  0.2537  1357.6571  0.135632 -417.969018 -417.960485 -417.959541 -418.002489  31.976 -1665.346763 -1675.101390 -1684.584306 -1549.849966
87748    gdb_87749               OC1CC11CC(O1)C#C       4.90246    0.910460    0.869970   1.6653   76.00 -0.2335  0.0204  0.2540  1339.3908  0.133184 -421.743293 -421.734482 -421.733538 -421.777128  33.180 -1684.577403 -1694.158211 -1703.641127 -1569.669210
87749    gdb_87750               OC1CC11CC(O1)C#N       4.86447    0.917400    0.878090   4.5950   70.43 -0.2540 -0.0012  0.2528  1303.5036  0.122897 -437.848696 -437.840245 -437.839301 -437.882356  31.105 -1602.114563 -1611.032094 -1619.922014 -1493.473930
87750    gdb_87751               CC1CC11CC(C1)C=O       4.32449    0.819880    0.772320   3.0062   85.20 -0.2435 -0.0211  0.2224  1533.8260  0.180855 -387.079979 -387.070626 -387.069682 -387.114840  34.761 -2031.841512 -2044.637048 -2056.491948 -1891.091243
87751    gdb_87752               CC1CC11CC(O1)C=O       4.72582    0.858160    0.815890   3.0209   77.29 -0.2353 -0.0340  0.2013  1445.7881  0.156507 -423.001806 -422.992592 -422.991647 -423.036693  33.431 -1846.454018 -1857.559044 -1868.227325 -1718.835002
87752    gdb_87753               CC1CC11CN(C1)C=O       4.38952    0.861350    0.815710   4.4279   82.97 -0.2382  0.0271  0.2653  1466.8143  0.170284 -403.146208 -403.136968 -403.136024 -403.181411  33.458 -1924.796634 -1936.773898 -1948.035802 -1790.638347
87753    gdb_87754               CC1NC11CC(C1)C=O       4.53826    0.814250    0.769400   2.7227   81.96 -0.2483 -0.0239  0.2245  1517.2000  0.169556 -403.125821 -403.116644 -403.115700 -403.160386  33.946 -1912.003608 -1924.020405 -1935.282309 -1777.444970
87754    gdb_87755               CC1NC11CN(C1)C=O       4.62658    0.854780    0.812470   3.5594   79.46 -0.2423  0.0228  0.2651  1450.7523  0.158795 -419.190724 -419.181595 -419.180651 -419.225977  32.717 -1804.126653 -1815.284391 -1825.953299 -1676.377116
87755    gdb_87756               CC1OC11CC(C1)C=O       4.76292    0.809740    0.767270   2.4215   78.20 -0.2526 -0.0263  0.2263  1502.4779  0.156817 -423.011733 -423.002668 -423.001724 -423.046172  33.231 -1852.683299 -1863.881825 -1874.550733 -1724.783160
87756    gdb_87757               CC1OC11CN(C1)C=O       4.88349    0.852020    0.807190   4.0976   75.68 -0.2466  0.0186  0.2652  1436.7703  0.145893 -439.075193 -439.066131 -439.065187 -439.110774  32.070 -1743.900849 -1754.212077 -1764.287989 -1623.094699
87757    gdb_87758               CN1CC11CC(C1)C=O       4.55235    0.859320    0.836690   2.6702   81.44 -0.2357 -0.0207  0.2150  1435.1385  0.169051 -403.113968 -403.104773 -403.103829 -403.148735  33.821 -1904.565744 -1916.571246 -1927.833150 -1770.133863
87758    gdb_87759               CN1CC12CN(C2)C=O       4.77589    0.874640    0.827820   4.6109   79.85 -0.2411  0.0224  0.2636  1422.8505  0.158452 -419.179348 -419.170304 -419.169360 -419.214365  32.528 -1796.988111 -1808.199186 -1818.868094 -1669.090481
87759    gdb_87760               OC1CC11CC(C1)C=O       4.42360    0.831680    0.781500   4.1311   78.11 -0.2421 -0.0207  0.2214  1466.5015  0.157363 -423.001889 -422.992865 -422.991921 -423.036337  33.484 -1846.506101 -1857.730354 -1868.399262 -1718.611609
87760    gdb_87761               OC1CC11CC(O1)C=O       4.34945    0.916650    0.879710   2.5942   69.74 -0.2356 -0.0315  0.2041  1328.0018  0.132896 -458.922257 -458.913369 -458.912425 -458.956944  32.090 -1660.203071 -1669.734933 -1679.217849 -1545.573492
87761    gdb_87762               OC1CC11CN(C1)C=O       4.45323    0.876950    0.828090   5.1892   75.84 -0.2379  0.0280  0.2659  1397.4497  0.146746 -439.067643 -439.058731 -439.057787 -439.102423  32.187 -1739.163156 -1749.568511 -1759.644423 -1617.854371
87762    gdb_87763              CC12CC1C1(CC1O)C2       3.59839    1.151810    1.009120   1.7265   83.62 -0.2336  0.0750  0.3086  1255.7814  0.181330 -387.044950 -387.035938 -387.034993 -387.078307  35.121 -2009.860499 -2022.870015 -2034.724288 -1868.166457
87763    gdb_87764              CC12CC1C1(CC1O)O2       3.73883    1.191460    1.039320   1.8992   76.52 -0.2216  0.0619  0.2835  1198.7860  0.156932 -422.963631 -422.954871 -422.953927 -422.996710  33.879 -1822.498862 -1833.888777 -1844.557685 -1693.745310
87764    gdb_87765              CC12CC3(CC3O)C1N2       3.72109    1.064870    1.060800   2.2225   80.38 -0.2383  0.0751  0.3134  1247.8501  0.170236 -403.088843 -403.080092 -403.079148 -403.121887  34.158 -1888.799580 -1901.083696 -1912.345600 -1753.286501
87765    gdb_87766              CC12CC3(CC3O)C1O2       3.82907    1.063130    1.059130   2.5960   76.84 -0.2396  0.0744  0.3140  1234.8892  0.157112 -422.968563 -422.959832 -422.958888 -423.001659  33.705 -1825.593736 -1837.001850 -1847.670758 -1696.850852
87766    gdb_87767              CC12CN1C1(CC1O)C2       3.55903    1.244160    1.078820   2.4512   79.77 -0.2311  0.0724  0.3035  1181.9599  0.169746 -403.085769 -403.077033 -403.076089 -403.118659  34.273 -1886.870617 -1899.164146 -1910.426050 -1751.260902
87767    gdb_87768              CC1CC11CC2(C)CC12       3.53885    1.053700    1.040590   0.2667   91.20 -0.2308  0.0957  0.3265  1330.6706  0.205044 -351.123015 -351.113828 -351.112884 -351.156377  36.295 -2195.180222 -2209.857657 -2222.898549 -2040.374379
87768    gdb_87769              CC1CC11CC2(C)NC12       3.64854    1.053320    1.044390   1.6140   87.96 -0.2159  0.0826  0.2985  1311.3077  0.193599 -367.161933 -367.152862 -367.151917 -367.195240  35.571 -2070.997446 -2084.858492 -2097.305760 -1922.534464
87769    gdb_87770              CC1CC11CC2(C)OC12       3.73991    1.051480    1.045280   1.7196   83.94 -0.2391  0.0945  0.3336  1294.8194  0.180645 -387.048200 -387.039141 -387.038197 -387.081622  34.993 -2011.899903 -2024.879927 -2036.734827 -1870.246649
87770    gdb_87771              CC1CC11CC2(O)CC12       3.60368    1.058640    1.047940   1.2226   83.60 -0.2362  0.0821  0.3183  1272.4713  0.181366 -387.045095 -387.036179 -387.035235 -387.078193  35.198 -2009.951488 -2023.021245 -2034.876145 -1868.094921
87771    gdb_87772              CC1CC11OC2(C)CC12       3.45376    1.140490    1.124470   1.4327   84.09 -0.2208  0.0824  0.3031  1239.7898  0.180636 -387.043469 -387.034461 -387.033517 -387.076714  35.067 -2008.931158 -2021.943185 -2033.798085 -1867.166835
87772    gdb_87773              CC1NC11CC2(C)NC12       3.82250    1.045240    1.034040   2.0695   84.50 -0.2220  0.0770  0.2990  1298.1176  0.182158 -383.206371 -383.197406 -383.196462 -383.239659  34.830 -1950.278519 -1963.316901 -1975.171801 -1808.180989
87773    gdb_87774              CC1NC11CC2(C)OC12       3.92415    1.041980    1.036410   1.1086   80.52 -0.2384  0.0779  0.3163  1281.4390  0.169295 -403.092006 -403.083101 -403.082157 -403.125308  34.195 -1890.784391 -1902.971871 -1914.233775 -1755.433210
87774    gdb_87775              CC1NC11CC2(O)CC12       3.77557    1.051640    1.036890   2.1020   80.20 -0.2293  0.0794  0.3086  1259.2818  0.169921 -403.090019 -403.081215 -403.080270 -403.123089  34.447 -1889.537531 -1901.788389 -1913.049665 -1754.040767
87775    gdb_87776              CC1OC11CC2(C)CC12       3.80959    1.051040    1.027490   1.7024   83.96 -0.2439  0.0872  0.3311  1300.2767  0.180839 -387.054037 -387.045061 -387.044117 -387.087314  34.854 -2015.562673 -2028.594780 -2040.449680 -1873.818430
87776    gdb_87777              CC1OC11CC2(C)NC12       3.94599    1.047780    1.030720   1.4602   80.54 -0.2269  0.0727  0.2996  1281.6495  0.169298 -403.092083 -403.083190 -403.082246 -403.125358  34.174 -1890.832709 -1903.027719 -1914.289623 -1755.464585
87777    gdb_87778              CC1OC11CC2(C)OC12       4.05229    1.045510    1.032450   0.7497   76.58 -0.2467  0.0782  0.3249  1264.7401  0.156529 -422.976918 -422.968118 -422.967174 -423.010142  33.489 -1830.836574 -1842.201389 -1852.870297 -1702.174011
87778    gdb_87779              CC1OC11CC2(O)CC12       3.89348    1.054000    1.034000   2.9354   76.36 -0.2502  0.0763  0.3265  1243.1243  0.157181 -422.975414 -422.966738 -422.965794 -423.008361  33.714 -1829.892800 -1841.335427 -1852.004335 -1701.056417
87779    gdb_87780              CN1CC11CC2(C)NC12       3.76760    1.091230    1.075900   2.2694   84.58 -0.2204  0.0780  0.2983  1260.3553  0.181913 -383.195642 -383.186782 -383.185838 -383.228722  34.551 -1943.545975 -1956.650246 -1968.505146 -1801.317923
87780    gdb_87781              CN1CC11CC2(C)OC12       3.86559    1.088210    1.078140   2.5807   80.55 -0.2258  0.0890  0.3148  1243.9431  0.169041 -403.081173 -403.072363 -403.071419 -403.114274  33.931 -1883.986586 -1896.233679 -1907.495583 -1748.509275
87781    gdb_87782              CN1CC11CC2(O)CC12       3.72090    1.096370    1.080840   1.6572   80.24 -0.2223  0.0784  0.3007  1221.7075  0.169722 -403.079084 -403.070386 -403.069442 -403.111956  34.160 -1882.675720 -1894.993094 -1906.254998 -1747.054709
87782    gdb_87783              OC1CC11CC2(O)CC12       3.70733    1.059760    1.051130   2.1542   76.28 -0.2316  0.0691  0.3007  1218.5729  0.157817 -422.966119 -422.957507 -422.956563 -422.998968  33.914 -1824.060104 -1835.542891 -1846.211799 -1695.162225
87783    gdb_87784              CC1CC11CC2(CC2)C1       3.84861    0.970720    0.908480   0.1292   91.40 -0.2489  0.0873  0.3362  1421.6541  0.205198 -351.121204 -351.112060 -351.111116 -351.155730  35.831 -2194.043803 -2208.748221 -2221.789113 -2039.968381
87784    gdb_87785              CC1CC11CC2(CC2)O1       4.06792    1.012660    0.951760   1.4705   84.28 -0.2115  0.0784  0.2900  1348.3459  0.180873 -387.045555 -387.036674 -387.035729 -387.079191  34.619 -2010.240142 -2023.331862 -2035.186135 -1868.721174
87785    gdb_87786              CC1CC11CC2(CO2)C1       4.14582    0.956380    0.904300   1.7708   83.90 -0.2572  0.0716  0.3289  1381.2410  0.181209 -387.047348 -387.038507 -387.037563 -387.081045  34.206 -2011.365265 -2024.482086 -2036.336986 -1869.884576
87786    gdb_87787              CC1NC11CC2(CO2)C1       4.32800    0.950540    0.900580   1.4407   80.42 -0.2407  0.0636  0.3043  1366.2896  0.169714 -403.091776 -403.083035 -403.082091 -403.125694  33.487 -1890.640064 -1902.930455 -1914.192359 -1755.675428
87787    gdb_87788              CC1OC11CC2(CC2)C1       3.93094    0.991960    0.925590   1.7387   83.92 -0.2541  0.0739  0.3280  1365.4199  0.181054 -387.052583 -387.043721 -387.042777 -387.086260  34.378 -2014.650275 -2027.753918 -2039.608818 -1873.157036
87788    gdb_87789              CC1OC11CC2(CN2)C1       4.08231    0.984660    0.920770   1.5717   80.34 -0.2421  0.0649  0.3071  1346.8078  0.169681 -403.093953 -403.085207 -403.084263 -403.127825  33.542 -1892.006151 -1904.293405 -1915.555309 -1757.012650
87789    gdb_87790              CC1OC11CC2(CO2)C1       4.30056    0.966300    0.909900   0.2306   76.68 -0.2565  0.0551  0.3116  1339.4770  0.156728 -422.977281 -422.968586 -422.967642 -423.011619  32.893 -1831.064359 -1842.495063 -1853.163971 -1703.100842
87790    gdb_87791              OC1CC11CC2(CC2)C1       3.76447    1.014460    0.936980   1.3167   84.30 -0.2443  0.0788  0.3231  1339.3777  0.181608 -387.043077 -387.034250 -387.033306 -387.077097  34.603 -2008.685174 -2021.810780 -2033.665680 -1867.407171
87791    gdb_87792              OC1CC11CC2(CC2)O1       4.13758    1.028800    0.963540   1.4070   77.19 -0.2149  0.0671  0.2820  1284.7372  0.157274 -422.966313 -422.957743 -422.956798 -422.999641  33.377 -1824.181841 -1835.690983 -1846.359264 -1695.584539
87792    gdb_87793              OC1CC11CC2(CN2)C1       4.06426    0.979580    0.917430   2.2400   80.62 -0.2359  0.0738  0.3098  1335.0111  0.170384 -403.085291 -403.076615 -403.075671 -403.119280  33.693 -1886.570668 -1898.901847 -1910.163751 -1751.650585
87793    gdb_87794              OC1CC11CC2(CO2)C1       4.17914    0.961490    0.906790   2.4412   76.48 -0.2379  0.0672  0.3051  1324.7122  0.157048 -422.966472 -422.957548 -422.956604 -423.000915  33.336 -1824.281615 -1835.568619 -1846.237527 -1696.383985
87794    gdb_87795              CC1C2CC3(CC3O)C12       2.65133    1.402200    1.178260   1.5912   82.49 -0.2232  0.0700  0.2932  1148.3047  0.181590 -387.037184 -387.028171 -387.027227 -387.070607  34.887 -2004.987264 -2017.996153 -2029.851053 -1863.334637
87795    gdb_87796              CC1C2CC3(CC3O)N12       2.68565    1.488740    1.244650   1.1427   79.24 -0.2226  0.0691  0.2917  1092.3898  0.170271 -403.079627 -403.071022 -403.070078 -403.112390  33.772 -1883.016457 -1895.392190 -1906.654094 -1747.327048
87796    gdb_87797                CC1C2N1CC21CC1O       3.43434    1.080700    0.996340   2.6809   80.66 -0.2205  0.0748  0.2953  1287.3573  0.169986 -403.081087 -403.072334 -403.071390 -403.114201  33.904 -1883.932620 -1896.215481 -1907.477385 -1748.463467
87797    gdb_87798              CC1C2OC3(CC3O)C12       2.79268    1.485700    1.240050   2.6466   75.52 -0.2342  0.0584  0.2926  1077.4926  0.157846 -422.956598 -422.948175 -422.947231 -422.989260  33.011 -1818.085591 -1829.686977 -1840.355885 -1689.070368
87798    gdb_87799              CC1CC11CC2C(C)C12       2.63867    1.358220    1.150610   0.1410   90.06 -0.2333  0.0882  0.3216  1213.2261  0.205465 -351.117606 -351.108514 -351.107570 -351.150911  35.871 -2191.786026 -2206.523074 -2219.563966 -2036.944415
87799    gdb_87800              CC1CC11CC2C(O)C12       2.71655    1.401980    1.189930   1.3130   82.56 -0.2335  0.0707  0.3042  1146.8873  0.181994 -387.042612 -387.033795 -387.032851 -387.075741  34.548 -2008.393383 -2021.525264 -2033.380164 -1866.556268
87800    gdb_87801                CC1CC11CC2C1N2C       3.40724    1.062010    1.031510   1.1171   88.46 -0.2107  0.0939  0.3046  1325.2770  0.193250 -367.148952 -367.139963 -367.139019 -367.182219  35.214 -2062.851751 -2076.764253 -2089.212149 -1914.363669
87801    gdb_87802              CC1CC11CN2C(C)C12       2.73736    1.359210    1.149660   1.7991   86.30 -0.2172  0.0770  0.2942  1191.2261  0.193823 -367.155251 -367.146258 -367.145313 -367.188547  35.011 -2066.804430 -2080.714422 -2093.161691 -1918.334546
87802    gdb_87803              CC1CC11OC2C(C)C12       2.76781    1.419510    1.188730   1.4223   83.06 -0.2222  0.0765  0.2987  1152.7872  0.181145 -387.035803 -387.026909 -387.025965 -387.069021  34.491 -2004.120674 -2017.204237 -2029.059137 -1862.339408
87803    gdb_87804              CC1CC11OC2C(O)C12       2.84594    1.470670    1.227500   1.5153   75.36 -0.2255  0.0589  0.2844  1085.7851  0.157884 -422.959404 -422.950984 -422.950040 -422.992206  32.878 -1819.846381 -1831.449650 -1842.118558 -1690.919009
87804    gdb_87805              CC1NC11CC2C(O)C12       2.81929    1.368170    1.174760   2.2966   79.19 -0.2250  0.0679  0.2929  1138.5586  0.170483 -403.087482 -403.078735 -403.077791 -403.120690  33.831 -1887.945540 -1900.232166 -1911.494070 -1752.535373
87805    gdb_87806                CC1NC11CC2C1N2C       3.57328    1.049320    1.017320   1.7910   84.91 -0.2171  0.0815  0.2986  1314.5572  0.181904 -383.193200 -383.184347 -383.183403 -383.226385  34.431 -1942.013598 -1955.122261 -1966.977161 -1799.851434
87806    gdb_87807              CC1NC11CN2C(C)C12       2.83169    1.336270    1.140650   2.4432   82.87 -0.2170  0.0713  0.2883  1179.4996  0.182426 -383.199661 -383.190831 -383.189887 -383.232845  34.221 -1946.067934 -1959.191030 -1971.045930 -1803.905142
87807    gdb_87808              CC1C2CC3(OC3C)C12       2.82309    1.314430    1.137020   1.7590   82.65 -0.2453  0.0850  0.3303  1190.2796  0.181328 -387.048509 -387.039638 -387.038694 -387.081754  34.384 -2012.093803 -2025.191799 -2037.046699 -1870.329480
87808    gdb_87809              CC1OC11CC2C(O)C12       2.92421    1.339270    1.166270   1.6987   75.36 -0.2425  0.0697  0.3121  1130.4376  0.157827 -422.973080 -422.964515 -422.963571 -423.006103  33.042 -1828.428194 -1839.940474 -1850.609382 -1699.639502
87809    gdb_87810                CC1OC11CC2C1N2C       3.74222    1.041970    1.010880   1.3111   80.93 -0.2209  0.0829  0.3039  1301.9270  0.169145 -403.078711 -403.069955 -403.069011 -403.111824  33.733 -1882.441659 -1894.722637 -1905.984541 -1746.971878
87810    gdb_87811              CC1OC11CN2C(C)C12       2.92936    1.316820    1.138470   2.7692   79.00 -0.2280  0.0751  0.3031  1167.6204  0.169488 -403.084718 -403.075910 -403.074966 -403.118007  33.598 -1886.211105 -1898.459454 -1909.721358 -1750.851766
87811    gdb_87812              CN1C2CC3(CC3O)C12       2.78458    1.399880    1.198310   1.5601   79.22 -0.2297  0.0657  0.2954  1115.6385  0.169807 -403.070260 -403.061434 -403.060489 -403.103483  33.931 -1877.138580 -1889.375633 -1900.636910 -1741.737826
87812    gdb_87813              CN1CC11CC2C(O)C12       2.77681    1.509840    1.273670   1.3278   78.98 -0.2252  0.0780  0.3032  1075.9031  0.170365 -403.079055 -403.070418 -403.069474 -403.112092  33.510 -1882.657522 -1895.013174 -1906.275078 -1747.140051
87813    gdb_87814              OC1CC11CC2C(O)C12       2.72350    1.467990    1.230950   2.6646   75.29 -0.2308  0.0638  0.2946  1076.3024  0.158482 -422.963612 -422.955131 -422.954187 -422.996468  33.268 -1822.486939 -1834.051930 -1844.720838 -1693.593453
87814    gdb_87815              OC1CC11OC2C(O)C12       2.85038    1.550510    1.287510   2.6301   67.96 -0.2327  0.0410  0.2737  1010.0093  0.134285 -458.878645 -458.870532 -458.869588 -458.911212  31.627 -1632.836149 -1642.854330 -1652.337246 -1516.876251
87815    gdb_87816                CC12CC1CC21CC1O       2.57873    1.524120    1.199300   1.1213   83.29 -0.2311  0.0774  0.3085  1123.5591  0.181654 -387.043475 -387.034648 -387.033704 -387.076320  34.981 -2008.934923 -2022.060529 -2033.915429 -1866.919596
87816    gdb_87817                CC12CC1OC21CC1O       2.64206    1.565270    1.209940   1.5121   76.03 -0.2222  0.0638  0.2860  1081.3952  0.157124 -422.959008 -422.950341 -422.949397 -422.991787  33.772 -1819.597887 -1831.046162 -1841.715070 -1690.656083
87817    gdb_87818                CC12CN1CC21CC1O       2.66941    1.524900    1.204280   2.8144   79.47 -0.2193  0.0713  0.2907  1100.0762  0.169991 -403.082504 -403.073808 -403.072864 -403.115272  34.115 -1884.821800 -1897.140430 -1908.402334 -1749.135529
87818    gdb_87819                CC12NC1CC21CC1O       2.60955    1.533370    1.203190   1.1513   79.95 -0.2167  0.0756  0.2923  1102.2417  0.170098 -403.083011 -403.074270 -403.073326 -403.115848  34.300 -1885.139947 -1897.430339 -1908.692243 -1749.496975
87819    gdb_87820                CC12OC1CC21CC1O       2.64192    1.517050    1.193320   2.5664   75.77 -0.2444  0.0624  0.3068  1090.2639  0.157269 -422.968232 -422.959565 -422.958621 -423.001139  33.592 -1825.386030 -1836.834305 -1847.503213 -1696.524547
87820    gdb_87821                CC1CC11CC2CC12C       2.67754    1.344820    1.150190   0.2662   90.24 -0.2303  0.0926  0.3229  1221.4727  0.205131 -351.122730 -351.113542 -351.112598 -351.156013  36.270 -2195.001382 -2209.678190 -2222.719082 -2040.145966
87821    gdb_87822                CC1CC11CC2CC12O       2.76561    1.340550    1.151780   1.2036   83.14 -0.2312  0.0731  0.3043  1178.8120  0.181378 -387.045821 -387.036840 -387.035896 -387.078990  35.186 -2010.407059 -2023.436028 -2035.290929 -1868.595045
87822    gdb_87823                CC1CC11CC2NC12C       2.71182    1.351450    1.158500   1.6284   86.98 -0.2162  0.0816  0.2978  1199.8642  0.193626 -367.161782 -367.152701 -367.151757 -367.195031  35.561 -2070.902692 -2084.757463 -2097.205359 -1922.403314
87823    gdb_87824                CC1CC11CC2OC12C       2.73703    1.354560    1.162050   1.7413   82.95 -0.2393  0.0888  0.3281  1181.6644  0.180769 -387.048035 -387.038999 -387.038055 -387.081328  34.934 -2011.796364 -2024.790820 -2036.645720 -1870.062161
87824    gdb_87825                CC1CC11CN2CC12C       2.78293    1.342290    1.145550   1.7023   86.35 -0.2190  0.0845  0.3035  1201.7098  0.193461 -367.162016 -367.152931 -367.151987 -367.195283  35.427 -2071.049529 -2084.901790 -2097.349686 -1922.561447
87825    gdb_87826                CC1CC11OC2CC12C       2.80790    1.384030    1.172030   1.6550   83.17 -0.2210  0.0820  0.3030  1171.7079  0.180667 -387.039161 -387.030113 -387.029168 -387.072430  35.025 -2006.227849 -2019.214775 -2031.069048 -1864.478586
87826    gdb_87827                CC1CC11OC2CC12O       2.89611    1.379910    1.174320   2.1302   76.18 -0.2245  0.0676  0.2921  1128.4127  0.157022 -422.960111 -422.951355 -422.950410 -422.993119  33.854 -1820.290030 -1831.682456 -1842.350736 -1691.491925
87827    gdb_87828                CC1NC11CC2CC12O       2.85209    1.341990    1.148560   2.4975   79.73 -0.2255  0.0622  0.2877  1161.0127  0.170182 -403.091477 -403.082673 -403.081729 -403.124513  34.293 -1890.452439 -1902.703297 -1913.965201 -1754.934340
87828    gdb_87829                CC1NC11CC2NC12C       2.78937    1.346970    1.153110   2.2214   83.49 -0.2228  0.0693  0.2921  1183.4147  0.182192 -383.206216 -383.197234 -383.196290 -383.239456  34.813 -1950.181255 -1963.208970 -1975.063870 -1808.053604
87829    gdb_87830                CC1NC11CC2OC12C       2.81683    1.349650    1.155610   1.3598   79.51 -0.2379  0.0691  0.3070  1165.5208  0.169336 -403.091974 -403.083043 -403.082099 -403.125249  34.178 -1890.764311 -1902.935475 -1914.197379 -1755.396187
87830    gdb_87831                CC1NC11CN2CC12C       2.86446    1.337370    1.142790   2.3332   83.00 -0.2184  0.0703  0.2887  1184.8707  0.182003 -383.206574 -383.197593 -383.196649 -383.239829  34.678 -1950.405904 -1963.434245 -1975.289145 -1808.287665
87831    gdb_87832                CC1OC11CC2CC12C       2.83439    1.346070    1.142150   1.5074   83.19 -0.2426  0.0925  0.3351  1188.8097  0.180878 -387.054482 -387.045424 -387.044480 -387.087829  34.868 -2015.841915 -2028.822566 -2040.677466 -1874.141597
87832    gdb_87833                CC1OC11CC2CC12O       2.94274    1.331710    1.143670   2.6698   75.98 -0.2454  0.0703  0.3157  1148.9724  0.157133 -422.973658 -422.964867 -422.963923 -423.006779  33.721 -1828.790894 -1840.161357 -1850.830265 -1700.063698
87833    gdb_87834                CC1OC11CC2NC12C       2.87536    1.349730    1.146930   1.2135   79.79 -0.2258  0.0785  0.3044  1168.5426  0.169402 -403.092744 -403.083819 -403.082875 -403.125991  34.157 -1891.247493 -1903.422422 -1914.684326 -1755.861798
87834    gdb_87835                CC1OC11CC2OC12C       2.90364    1.351120    1.148710   0.2801   75.84 -0.2455  0.0823  0.3278  1151.2216  0.156549 -422.977697 -422.968824 -422.967880 -423.010997  33.497 -1831.325403 -1842.644410 -1853.313319 -1702.710531
87835    gdb_87836                CC1OC11CN2CC12C       2.95039    1.342120    1.139890   2.4340   79.47 -0.2301  0.0834  0.3135  1168.8599  0.169183 -403.092475 -403.083540 -403.082596 -403.125772  34.010 -1891.078693 -1903.247347 -1914.509251 -1755.724374
87836    gdb_87837                CN1CC11CC2CC12C       2.71713    1.403960    1.192290   1.0798   87.04 -0.2195  0.0932  0.3127  1174.1393  0.193406 -367.157671 -367.148656 -367.147712 -367.190801  35.295 -2068.323002 -2082.219189 -2094.667085 -1919.748951
87837    gdb_87838                CN1CC11CC2CC12O       2.80782    1.400250    1.195800   0.9133   79.81 -0.2202  0.0793  0.2994  1130.4949  0.169811 -403.080709 -403.071986 -403.071041 -403.113567  34.119 -1883.695422 -1895.997108 -1907.258385 -1748.065626
87838    gdb_87839                CN1CC11CC2NC12C       2.75026    1.409170    1.201770   2.0360   83.78 -0.2205  0.0812  0.3017  1153.1972  0.181924 -383.195929 -383.187033 -383.186089 -383.228995  34.568 -1943.726070 -1956.807750 -1968.662650 -1801.489233
87839    gdb_87840                CN1CC11CC2OC12C       2.77810    1.412760    1.205490   2.3564   79.77 -0.2260  0.0902  0.3161  1135.1231  0.169058 -403.081571 -403.072726 -403.071782 -403.114669  33.939 -1884.236335 -1896.461465 -1907.723369 -1748.757141
87840    gdb_87841                OC1CC11CC2CC12O       2.83663    1.343830    1.150260   2.1481   75.78 -0.2285  0.0699  0.2984  1127.1608  0.157806 -422.966422 -422.957745 -422.956800 -422.999329  33.922 -1824.250239 -1835.692238 -1846.360519 -1695.388756
87841    gdb_87842                OC1CC11NC2CC12O       2.88388    1.405120    1.185950   2.2716   72.18 -0.2261  0.0665  0.2926  1082.6836  0.146613 -439.001456 -438.993086 -438.992142 -439.034033  32.959 -1697.630218 -1708.375682 -1718.451594 -1574.939031
87842    gdb_87843                OC1CC11OC2CC12O       2.96027    1.411740    1.189540   2.8387   68.64 -0.2353  0.0585  0.2937  1065.5959  0.133462 -458.880031 -458.871648 -458.870704 -458.912654  32.520 -1633.705876 -1643.554630 -1653.037546 -1517.781119
87843    gdb_87844                CC1CC11CC2CC1C2       3.29041    1.287690    1.209500   0.1512   89.56 -0.2515  0.0961  0.3476  1174.4669  0.208046 -351.138521 -351.130530 -351.129586 -351.170614  33.121 -2204.910376 -2220.338313 -2233.379205 -2049.308225
87844    gdb_87845                CC1CC11CC2CC1O2       3.40137    1.300200    1.216600   1.5512   82.10 -0.2403  0.0922  0.3325  1134.9986  0.183847 -387.057782 -387.049942 -387.048998 -387.089849  31.831 -2017.912694 -2031.657651 -2043.512551 -1875.409165
87845    gdb_87846                CC1CC11OC2CC1C2       3.39272    1.365430    1.269630   1.4602   82.78 -0.2197  0.0880  0.3077  1106.9700  0.183489 -387.057500 -387.049650 -387.048706 -387.089547  31.980 -2017.735737 -2031.474419 -2043.329319 -1875.219658
87846    gdb_87847                CC1NC11CC2CC1O2       3.55171    1.286880    1.213500   0.8709   78.64 -0.2348  0.0724  0.3072  1119.0150  0.172399 -403.102261 -403.094527 -403.093582 -403.134306  31.088 -1897.219496 -1910.141789 -1921.403065 -1761.079536
87847    gdb_87848                CC1OC11CC2CC1C2       3.54559    1.274260    1.211920   1.7830   82.29 -0.2496  0.0953  0.3449  1141.0543  0.184008 -387.070095 -387.062325 -387.061381 -387.102079  31.620 -2025.639213 -2039.428095 -2051.282995 -1883.083600
87848    gdb_87849                CC1OC11CC2CC1O2       3.67603    1.282720    1.216100   0.6699   74.78 -0.2412  0.0831  0.3243  1102.8802  0.159666 -422.987654 -422.980013 -422.979069 -423.019639  30.391 -1837.573510 -1849.665609 -1860.334517 -1708.133464
87849    gdb_87850                CN1CC11CC2CC1O2       3.48759    1.350210    1.264620   2.3846   78.87 -0.2231  0.0896  0.3128  1087.4310  0.172091 -403.090929 -403.083289 -403.082345 -403.122776  30.875 -1890.108564 -1903.089842 -1914.351746 -1753.844357
87850    gdb_87851                OC1CC11CC2CC1C2       3.35269    1.312110    1.229810   1.1449   82.49 -0.2490  0.0831  0.3321  1114.3362  0.184512 -387.060788 -387.053093 -387.052149 -387.092614  31.866 -2019.798986 -2033.634932 -2045.489832 -1877.144228
87851    gdb_87852                OC1CC11CC2CC1O2       3.47601    1.323100    1.235780   2.4939   75.01 -0.2402  0.0765  0.3167  1075.8125  0.160206 -422.979279 -422.971722 -422.970778 -423.011099  30.606 -1832.318122 -1844.462932 -1855.131840 -1702.774537
87852    gdb_87853                OC1CC11OC2CC1C2       3.43011    1.412660    1.303630   2.9253   75.23 -0.2310  0.0758  0.3068  1038.9303  0.160160 -422.979170 -422.971781 -422.970837 -423.010721  30.481 -1832.249724 -1844.499955 -1855.168863 -1702.537339
87853    gdb_87854                CC1CC11CC2CC2C1       2.86844    1.347930    1.203910   0.0732   88.72 -0.2525  0.0942  0.3467  1175.9156  0.207406 -351.150515 -351.142103 -351.141159 -351.183129  34.188 -2212.436719 -2227.600474 -2240.641366 -2057.161500
87854    gdb_87855                CC1CC11CC2CC2O1       3.02004    1.367510    1.235220   1.2470   81.77 -0.2151  0.0922  0.3073  1128.9899  0.182826 -387.068606 -387.060375 -387.059430 -387.101150  32.999 -2024.704852 -2038.204453 -2050.058725 -1882.500645
87855    gdb_87856                CC1CC11CC2CN2C1       2.98222    1.338770    1.209520   1.6304   85.16 -0.2250  0.0888  0.3138  1153.2796  0.195713 -367.186865 -367.178572 -367.177627 -367.219426  33.269 -2086.642500 -2100.991748 -2113.439017 -1937.711396
87856    gdb_87857                CC1CC11CC2OC2C1       2.94472    1.370500    1.224180   1.6146   81.62 -0.2512  0.0966  0.3478  1129.3669  0.183270 -387.077373 -387.069200 -387.068256 -387.109928  32.561 -2030.206223 -2043.742220 -2055.597120 -1888.008919
87857    gdb_87858                CC1NC11CC2CN2C1       3.13680    1.299460    1.187620   1.2753   81.65 -0.2293  0.0763  0.3056  1148.4553  0.184395 -383.231409 -383.223270 -383.222326 -383.263884  32.442 -1965.990090 -1979.546794 -1991.401694 -1823.382394
87858    gdb_87859                CC1OC11CC2CC2C1       3.15064    1.277730    1.162920   1.6776   81.42 -0.2544  0.0811  0.3356  1167.2917  0.183269 -387.081432 -387.073225 -387.072281 -387.114020  32.720 -2032.753282 -2046.267943 -2058.122843 -1890.576685
87859    gdb_87860                CC1OC11CC2CN2C1       3.30137    1.266220    1.165020   2.2355   77.87 -0.2312  0.0802  0.3113  1146.4006  0.171536 -403.116408 -403.108320 -403.107376 -403.148945  31.812 -1906.096866 -1918.797020 -1930.058924 -1770.265640
87860    gdb_87861                CC1OC11CC2NC2C1       3.21776    1.284360    1.167520   2.1593   78.21 -0.2397  0.0727  0.3124  1145.6052  0.171879 -403.123864 -403.115779 -403.114835 -403.156476  31.917 -1910.775573 -1923.477610 -1934.739514 -1774.991410
87861    gdb_87862                CC1OC11CC2OC2C1       3.27940    1.281560    1.165110   0.6226   74.38 -0.2597  0.0859  0.3457  1128.4149  0.159026 -423.008140 -423.000141 -422.999197 -423.040745  31.161 -1850.428660 -1862.296110 -1872.965018 -1721.377669
87862    gdb_87863                OC1CC11CC2CC2C1       2.94313    1.381750    1.230270   1.3063   81.69 -0.2535  0.0799  0.3334  1114.8967  0.183978 -387.073931 -387.065859 -387.064915 -387.106182  32.877 -2028.046337 -2041.645712 -2053.500612 -1885.658270
87863    gdb_87864                OC1CC11CC2CC2O1       3.09140    1.404680    1.261930   0.9643   74.72 -0.2185  0.0761  0.2946  1067.4220  0.159408 -422.991296 -422.983424 -422.982480 -423.023433  31.663 -1839.858898 -1851.806042 -1862.474950 -1710.514233
87864    gdb_87865                OC1CC11CC2CN2C1       3.06064    1.370890    1.234390   2.4212   78.18 -0.2237  0.0741  0.2979  1092.8485  0.172304 -403.110131 -403.102192 -403.101248 -403.142302  31.941 -1902.157992 -1914.951645 -1926.213549 -1766.097098
87865    gdb_87866                OC1CC11CC2NC2C1       3.03323    1.370580    1.222930   1.4270   78.60 -0.2281  0.0822  0.3103  1101.2243  0.172524 -403.114783 -403.106842 -403.105898 -403.146988  32.081 -1905.077163 -1917.869562 -1929.131466 -1769.037605
87866    gdb_87867                OC1CC11CC2OC2C1       3.06556    1.382020    1.232450   2.5921   74.66 -0.2466  0.0808  0.3274  1078.1288  0.159716 -422.999982 -422.992131 -422.991187 -423.032181  31.297 -1845.309441 -1857.269763 -1867.938671 -1716.003682
87867    gdb_87868                CC1CC11CC2CCC12       2.97081    1.218470    1.193980   0.0797   89.40 -0.2481  0.0836  0.3317  1219.2266  0.206326 -351.120495 -351.111788 -351.110844 -351.154134  34.317 -2193.598899 -2208.577539 -2221.618431 -2038.966876
87868    gdb_87869                CC1CC11CC2COC12       3.08629    1.243520    1.213600   1.5881   82.64 -0.2357  0.0709  0.3066  1168.7436  0.182836 -387.043042 -387.034704 -387.033760 -387.076091  32.460 -2008.663212 -2022.095669 -2033.950569 -1866.775897
87869    gdb_87870                CC1CC11CC2OCC12       3.10020    1.226480    1.201420   1.7001   82.40 -0.2382  0.0758  0.3140  1172.2573  0.182536 -387.042925 -387.034538 -387.033594 -387.075982  32.620 -2008.589793 -2021.991503 -2033.846403 -1866.707498
87870    gdb_87871                CC1CC11OC2CCC12       3.11074    1.273960    1.242810   1.5322   82.52 -0.2203  0.0766  0.2968  1155.4313  0.182299 -387.046075 -387.037630 -387.036686 -387.079214  32.891 -2010.566446 -2023.931761 -2035.786661 -1868.735607
87871    gdb_87872                CC1CC11OC2COC12       3.18916    1.303840    1.271970   0.9182   75.67 -0.2317  0.0602  0.2919  1103.1889  0.158521 -422.965032 -422.956893 -422.955949 -422.997867  31.133 -1823.378002 -1835.157601 -1845.826509 -1694.471338
87872    gdb_87873                CC1NC11CC2COC12       3.18447    1.237580    1.202920   0.8997   79.11 -0.2341  0.0621  0.2962  1153.2396  0.171300 -403.087339 -403.079090 -403.078146 -403.120388  31.766 -1887.855806 -1900.454932 -1911.716836 -1752.345865
87873    gdb_87874                CC1NC11CC2OCC12       3.21963    1.211620    1.190050   1.7976   78.93 -0.2409  0.0679  0.3088  1159.2971  0.171203 -403.087391 -403.079176 -403.078232 -403.120281  31.817 -1887.888437 -1900.508898 -1911.770802 -1752.278722
87874    gdb_87875                CC1NC11CN2CCC12       3.16613    1.215650    1.197080   2.3227   82.30 -0.2110  0.0668  0.2778  1178.0829  0.183499 -383.199467 -383.191082 -383.190138 -383.232677  32.502 -1945.946197 -1959.348534 -1971.203434 -1803.799721
87875    gdb_87876                CC1OC11CC2CCC12       3.16661    1.205390    1.177850   1.7565   82.05 -0.2507  0.0705  0.3212  1190.6516  0.182202 -387.051389 -387.042927 -387.041983 -387.084756  32.859 -2013.901029 -2027.255676 -2039.110576 -1872.213262
87876    gdb_87877                CC1OC11CC2COC12       3.29799    1.229790    1.193880   1.8737   75.18 -0.2399  0.0537  0.2936  1140.9337  0.158488 -422.971858 -422.963695 -422.962751 -423.004827  31.114 -1827.661378 -1839.425917 -1850.094825 -1698.838800
87877    gdb_87878                CC1OC11CC2OCC12       3.33499    1.203490    1.184190   0.7551   75.14 -0.2489  0.0617  0.3106  1146.1709  0.158380 -422.972969 -422.964831 -422.963886 -423.005848  31.154 -1828.358541 -1840.138767 -1850.807048 -1699.479487
87878    gdb_87879                CC1OC11CN2CCC12       3.26161    1.212930    1.193170   2.5842   78.47 -0.2167  0.0666  0.2833  1163.1556  0.170687 -403.084629 -403.076349 -403.075405 -403.117691  31.836 -1886.155257 -1898.734930 -1909.996834 -1750.653474
87879    gdb_87880                CN1CC11CC2COC12       3.29900    1.259940    1.226590   2.7178   79.62 -0.2209  0.0642  0.2851  1135.5321  0.170953 -403.074689 -403.066507 -403.065562 -403.107605  31.534 -1879.917818 -1892.558986 -1903.820263 -1744.324418
87880    gdb_87881                OC1CC11CC2CCC12       2.98412    1.238900    1.217980   1.6274   82.04 -0.2287  0.0739  0.3026  1159.4411  0.182297 -387.039960 -387.031240 -387.030295 -387.073974  33.399 -2006.729229 -2019.921978 -2031.776251 -1865.447460
87881    gdb_87882                OC1CC11CC2COC12       3.10934    1.279960    1.257470   1.7142   75.53 -0.2350  0.0651  0.3002  1100.5771  0.159125 -422.964238 -422.956149 -422.955205 -422.997143  31.288 -1822.879760 -1834.690734 -1845.359642 -1694.017021
87882    gdb_87883                OC1CC11CC2OCC12       3.16556    1.242540    1.225680   1.3153   75.14 -0.2434  0.0698  0.3132  1112.1308  0.159091 -422.964231 -422.956206 -422.955262 -422.996971  31.257 -1822.875367 -1834.726502 -1845.395410 -1693.909090
87883    gdb_87884                OC1CC11NC2COC12       3.30658    1.256560    1.235010   2.7082   72.42 -0.2167  0.0635  0.2802  1094.0891  0.147505 -438.998968 -438.991023 -438.990079 -439.031614  30.813 -1696.068976 -1707.081131 -1717.157043 -1573.421087
87884    gdb_87885                OC1CC11OC2CCC12       3.12609    1.330400    1.294840   2.8365   74.97 -0.2325  0.0587  0.2911  1079.4275  0.158973 -422.966938 -422.958978 -422.958034 -422.999526  31.379 -1824.574034 -1836.465957 -1847.134865 -1695.512375
87885    gdb_87886                OC1CC11OC2CNC12       3.24163    1.320870    1.292650   3.7917   71.85 -0.2283  0.0571  0.2854  1062.6973  0.147516 -439.002524 -438.994612 -438.993668 -439.035065  30.828 -1698.300398 -1709.333261 -1719.409173 -1575.586620
87886    gdb_87887                OC1CC11OC2COC12       3.23885    1.347080    1.317080   2.6047   68.19 -0.2436  0.0438  0.2873  1033.0118  0.135043 -458.884891 -458.877166 -458.876222 -458.917281  29.732 -1636.755570 -1647.017225 -1656.500141 -1520.684603
87887    gdb_87888               CC1=CCC2(CC2O)C1       3.55908    1.030330    0.946950   1.2917   85.44 -0.2225  0.0377  0.2602  1344.0969  0.181954 -387.092889 -387.083813 -387.082869 -387.126744  34.969 -2039.942653 -2052.912009 -2064.766909 -1898.561110
87888    gdb_87889               CC1=NCC2(CC2O)O1       3.80521    1.105320    1.004940   2.5855   73.84 -0.2296  0.0311  0.2607  1233.8350  0.146654 -439.088158 -439.079455 -439.078511 -439.121652  32.502 -1752.036503 -1762.573007 -1772.648919 -1629.920742
87889    gdb_87890               CC1CC11CC=C(C)C1       3.76085    0.992500    0.903180   0.2695   92.58 -0.2231  0.0370  0.2601  1427.9667  0.205382 -351.170112 -351.160673 -351.159729 -351.204521  36.249 -2224.734013 -2239.253316 -2252.294208 -2070.585172
87890    gdb_87891               CC1CC11CN=C(C)O1       3.72274    1.087740    0.991880   1.4828   80.89 -0.2270  0.0321  0.2592  1296.8860  0.170254 -403.166929 -403.157903 -403.156959 -403.200794  33.750 -1937.799248 -1949.910799 -1961.172703 -1802.801354
87891    gdb_87892               CC1OC11CC=C(C)C1       4.11125    0.995120    0.896250   1.7756   85.48 -0.2323  0.0304  0.2626  1392.2932  0.181223 -387.101951 -387.092760 -387.091816 -387.135981  34.829 -2045.629139 -2058.526332 -2070.381232 -1904.357411
87892    gdb_87893                CC1CC11CC=CC1=O       2.61320    1.502880    1.127240   3.5066   82.76 -0.2352 -0.0403  0.1949  1134.7606  0.159734 -385.925329 -385.917077 -385.916133 -385.958076  31.817 -1935.139865 -1946.849183 -1957.518091 -1806.434004
87893    gdb_87894                CC1CC11NC=CC1=O       2.65631    1.555100    1.154840   4.7162   80.37 -0.2123 -0.0258  0.1865  1097.4595  0.148256 -401.976649 -401.968451 -401.967507 -402.009204  31.658 -1818.739455 -1829.593478 -1839.669390 -1696.290486
87894    gdb_87895                CC1NC11CC=CC1=O       2.68303    1.518560    1.127390   2.9647   79.53 -0.2435 -0.0508  0.1926  1112.8446  0.148512 -401.969616 -401.961513 -401.960569 -402.002246  30.927 -1814.326184 -1825.239821 -1835.315733 -1691.924279
87895    gdb_87896                CC1OC11CC=CC1=O       2.76155    1.500120    1.116000   4.1603   75.55 -0.2373 -0.0557  0.1816  1105.7111  0.135255 -421.845924 -421.837807 -421.836863 -421.878699  30.500 -1748.979280 -1758.995578 -1768.478494 -1633.405927
87896    gdb_87897                CN1CC11CC=CC1=O       2.67065    1.556410    1.151930   4.4414   79.73 -0.2258 -0.0467  0.1791  1097.0997  0.147756 -401.950336 -401.942256 -401.941312 -401.982926  30.954 -1802.227811 -1813.155880 -1823.231792 -1679.800805
87897    gdb_87898                OC1CC11CC=CC1=O       2.64145    1.542390    1.143990   2.9739   75.54 -0.2373 -0.0415  0.1957  1075.7881  0.135989 -421.847251 -421.839234 -421.838290 -421.879785  30.663 -1749.811984 -1759.891034 -1769.373950 -1634.087402
87898    gdb_87899                OC1CC11NC=CC1=O       2.70441    1.602250    1.170960   4.2122   73.12 -0.2140 -0.0280  0.1859  1037.4790  0.124765 -437.899500 -437.891672 -437.890727 -437.931713  30.180 -1633.994530 -1643.302999 -1652.192291 -1524.445892
87899    gdb_87900                 CC1C=CCC11CC1O       2.35234    1.452450    1.215460   1.3274   83.63 -0.2323  0.0312  0.2635  1150.2233  0.182396 -387.085575 -387.076702 -387.075758 -387.119029  34.673 -2035.353052 -2048.449792 -2060.304692 -1893.719878
87900    gdb_87901                 CC1CC11CC=CC1C       2.50380    1.369810    1.133010   0.1359   90.64 -0.2329  0.0301  0.2630  1227.9291  0.205956 -351.162436 -351.153267 -351.152323 -351.196085  35.898 -2219.917254 -2234.605985 -2247.646877 -2065.291506
87901    gdb_87902                 CC1CC11CC=CC1O       2.47124    1.423230    1.142830   1.6496   83.72 -0.2475  0.0151  0.2626  1177.5740  0.182706 -387.090146 -387.081284 -387.080340 -387.123774  34.525 -2038.221396 -2051.325038 -2063.179939 -1896.697408
87902    gdb_87903                 CC1CC11OC=NC1C       2.57839    1.460150    1.192960   1.6794   79.48 -0.2330  0.0239  0.2569  1138.7507  0.170647 -403.157442 -403.148584 -403.147640 -403.191285  33.368 -1931.846070 -1944.063043 -1955.324947 -1796.834371
87903    gdb_87904                 CC1N=COC11CC1O       2.52314    1.519240    1.227460   2.8307   72.27 -0.2351  0.0240  0.2591  1075.0974  0.147102 -439.078708 -439.070233 -439.069289 -439.111995  32.122 -1746.106543 -1756.786119 -1766.862031 -1623.860888
87904    gdb_87905                 CC1NC11CC=CC1O       2.47944    1.454960    1.134840   1.5409   80.21 -0.2352  0.0091  0.2444  1157.6828  0.171345 -403.134879 -403.126137 -403.125193 -403.168535  33.731 -1917.687584 -1929.977348 -1941.239252 -1782.558541
87905    gdb_87906                 CC1OC11CC=CC1C       2.61160    1.385940    1.115170   1.7395   83.52 -0.2428  0.0236  0.2664  1197.8391  0.181588 -387.094330 -387.085289 -387.084344 -387.128072  34.568 -2040.846893 -2053.838212 -2065.692485 -1899.394442
87906    gdb_87907                 CC1OC11CC=CC1O       2.59272    1.429380    1.122310   2.7291   76.51 -0.2421  0.0061  0.2482  1149.1153  0.158356 -423.019165 -423.010453 -423.009509 -423.052710  33.192 -1857.346946 -1868.766983 -1879.435891 -1728.885814
87907    gdb_87908                 CN1CC11CC=CC1O       2.38258    1.614020    1.233050   2.9943   80.08 -0.2413  0.0198  0.2611  1098.2931  0.171212 -403.125923 -403.117493 -403.116549 -403.158754  33.103 -1912.067614 -1924.553160 -1935.815064 -1776.420876
87908    gdb_87909                 OC1CC11CC=CC1O       2.47537    1.474890    1.165010   1.2668   76.58 -0.2461  0.0160  0.2621  1115.5889  0.159214 -423.013048 -423.004512 -423.003568 -423.046211  33.254 -1853.508474 -1865.038952 -1875.707860 -1724.807633
87909    gdb_87910               CC1CC11CC(=O)CO1       3.48794    1.119360    0.973710   2.0726   76.24 -0.2417 -0.0239  0.2179  1257.7309  0.157862 -423.037533 -423.028908 -423.027964 -423.071005  32.685 -1868.873032 -1880.347661 -1891.016569 -1740.366091
87910    gdb_87911               CC1CC11CCC(=N)O1       3.73267    1.093140    0.990560   3.2083   81.46 -0.2411  0.0318  0.2729  1276.4755  0.171372 -403.166337 -403.157749 -403.156805 -403.199610  33.043 -1937.427762 -1949.814163 -1961.076067 -1802.058383
87911    gdb_87912               CC1CC11CCC(=O)C1       3.81514    1.021370    0.928190   2.9294   82.78 -0.2327 -0.0125  0.2202  1334.3385  0.182245 -387.119483 -387.110639 -387.109695 -387.153146  34.068 -2056.630627 -2069.745565 -2081.600465 -1915.128603
87912    gdb_87913               CC1CC11CCC(=O)N1       3.75307    1.053820    0.956640   3.9160   80.64 -0.2283  0.0378  0.2661  1298.4417  0.171689 -403.190256 -403.181543 -403.180599 -403.223642  33.496 -1952.437150 -1964.745112 -1976.007016 -1817.138680
87913    gdb_87914               CC1CC11CCC(=O)O1       3.75408    1.092880    0.988820   4.2997   76.30 -0.2581  0.0159  0.2740  1255.6968  0.159262 -423.068911 -423.060489 -423.059545 -423.102057  32.061 -1888.563009 -1900.165023 -1910.833931 -1759.851501
87914    gdb_87915               CC1CC11CNC(=O)C1       3.99002    1.030300    0.933820   3.9412   79.68 -0.2350  0.0387  0.2738  1308.0691  0.171939 -403.189098 -403.180409 -403.179465 -403.222581  33.174 -1951.710495 -1964.033517 -1975.295421 -1816.472893
87915    gdb_87916               CC1CC11CNC(=O)N1       4.02474    1.067470    0.967060   4.1413   76.58 -0.2281  0.0636  0.2918  1263.4355  0.160651 -419.246772 -419.238240 -419.237296 -419.279790  32.796 -1839.297277 -1850.829638 -1861.498546 -1710.145258
87916    gdb_87917               CC1CC11CNC(=O)O1       3.93754    1.103240    1.000470   4.9146   72.74 -0.2546  0.0556  0.3102  1225.3243  0.148157 -439.127241 -439.118863 -439.117919 -439.160429  31.476 -1776.561438 -1787.301882 -1797.377794 -1654.253659
87917    gdb_87918               CC1CC11COC(=N)C1       4.05694    1.046760    0.948250   3.3887   80.95 -0.2530  0.0328  0.2858  1300.3989  0.171756 -403.162412 -403.153855 -403.152911 -403.195694  32.781 -1934.964790 -1947.370643 -1958.632547 -1799.601058
87918    gdb_87919               CC1CC11COC(=N)O1       3.58049    1.151190    1.061220   4.3510   74.34 -0.2461  0.0570  0.3031  1199.4245  0.147606 -439.094641 -439.086327 -439.085383 -439.127853  31.271 -1756.104644 -1766.885249 -1776.961161 -1633.811925
87919    gdb_87920               CC1CC11COC(=O)C1       4.07339    1.041730    0.944620   4.6237   75.62 -0.2595  0.0167  0.2762  1281.0389  0.159544 -423.065065 -423.056647 -423.055703 -423.098314  31.854 -1886.149609 -1897.754133 -1908.423041 -1757.502734
87920    gdb_87921               CC1CC11COC(=O)N1       4.08575    1.075050    0.971960   5.1895   72.80 -0.2419  0.0545  0.2964  1242.8165  0.148140 -439.124426 -439.116032 -439.115088 -439.157600  31.556 -1774.795000 -1785.525404 -1795.601316 -1652.478436
87921    gdb_87922               CC1CC11COC(=O)O1       3.68564    1.137340    1.044990   5.3164   69.13 -0.2719  0.0437  0.3155  1186.7713  0.135689 -459.003060 -458.994908 -458.993964 -459.036361  30.097 -1710.907681 -1720.901389 -1730.384305 -1595.408375
87922    gdb_87923               CC1NC11CCC(=O)C1       3.98516    1.026100    0.927470   2.4700   79.38 -0.2377 -0.0172  0.2206  1313.0997  0.170792 -403.164112 -403.155379 -403.154435 -403.197756  33.327 -1936.031555 -1948.326966 -1959.588870 -1800.894982
87923    gdb_87924               CC1NC11CNC(=O)C1       4.16328    1.030950    0.930090   3.2941   76.29 -0.2406  0.0348  0.2754  1290.1902  0.160553 -419.233946 -419.225368 -419.224423 -419.267486  32.408 -1831.248847 -1842.752342 -1853.420623 -1702.424387
87924    gdb_87925               CC1NC11COC(=N)C1       3.50162    1.094250    1.021700   2.2744   77.49 -0.2541  0.0268  0.2810  1244.7125  0.160341 -419.206801 -419.198367 -419.197423 -419.240100  32.026 -1814.215115 -1825.808972 -1836.477880 -1685.239425
87925    gdb_87926               CC1NC11COC(=O)C1       3.58687    1.083020    1.008730   3.7866   72.27 -0.2566  0.0107  0.2672  1230.1760  0.148165 -439.109130 -439.100856 -439.099912 -439.142357  31.081 -1765.196622 -1776.002327 -1786.078239 -1642.913316
87926    gdb_87927               CC1OC11CCC(=O)C1       4.11794    1.031540    0.927790   3.3152   75.76 -0.2397 -0.0192  0.2205  1294.8684  0.157842 -423.049705 -423.041011 -423.040066 -423.083415  32.735 -1876.511071 -1887.942403 -1898.610683 -1748.153478
87927    gdb_87928               CC1OC11CNC(=O)C1       4.29476    1.034960    0.928850   4.1962   72.69 -0.2426  0.0321  0.2747  1273.1706  0.147479 -439.119076 -439.110509 -439.109564 -439.152796  31.855 -1771.437827 -1782.059672 -1792.134956 -1649.463882
87928    gdb_87929               CC1OC11COC(=N)C1       4.36891    1.051300    0.943520   3.7474   73.92 -0.2569  0.0247  0.2816  1266.2124  0.147165 -439.091501 -439.083051 -439.082107 -439.124965  31.502 -1754.134266 -1764.829529 -1774.905441 -1631.999679
87929    gdb_87930               CC1OC11COC(=O)C1       4.38853    1.045410    0.939450   4.7725   68.66 -0.2659  0.0084  0.2743  1247.0933  0.135016 -458.993868 -458.985584 -458.984640 -459.027260  30.544 -1705.139618 -1715.050495 -1724.533411 -1589.697415
87930    gdb_87931               CN1CC11CCC(=O)C1       3.87715    1.049490    0.953130   3.1886   79.67 -0.2286 -0.0163  0.2122  1289.2209  0.170400 -403.152508 -403.143836 -403.142892 -403.186001  33.162 -1928.749940 -1941.083630 -1952.345534 -1793.518613
87931    gdb_87932               CN1CC11CNC(=O)C1       3.52708    1.111860    1.033210   4.4481   76.84 -0.2294  0.0358  0.2652  1223.7502  0.160023 -419.221793 -419.213301 -419.212357 -419.255149  32.276 -1823.622730 -1835.180191 -1845.849099 -1694.682808
87932    gdb_87933               CN1CC11COC(=N)C1       3.43684    1.147140    1.075330   3.7322   78.05 -0.2398  0.0295  0.2693  1204.1605  0.159829 -419.195139 -419.186795 -419.185851 -419.228218  31.888 -1806.897105 -1818.547437 -1829.216345 -1677.783363
87933    gdb_87934               CN1CC11COC(=O)C1       3.50199    1.136480    1.064130   4.6618   72.80 -0.2431  0.0132  0.2563  1188.6199  0.147618 -439.097706 -439.089504 -439.088560 -439.130739  30.962 -1758.027959 -1768.878845 -1778.954757 -1635.622916
87934    gdb_87935               OC1CC11CC(=O)CN1       3.42069    1.130320    0.973430   3.0625   72.19 -0.2216 -0.0163  0.2054  1219.8162  0.147335 -439.079879 -439.071481 -439.070537 -439.113142  32.165 -1746.841356 -1757.569250 -1767.645162 -1624.580640
87935    gdb_87936               OC1CC11CC(=O)CO1       3.07437    1.241010    1.053880   3.2238   69.01 -0.2403 -0.0219  0.2184  1152.2969  0.134378 -458.959743 -458.951502 -458.950558 -458.992757  31.375 -1683.725874 -1693.663734 -1703.146650 -1568.046472
87936    gdb_87937               OC1CC11CCC(=N)O1       3.49090    1.164100    1.044650   3.7763   74.22 -0.2434  0.0319  0.2753  1185.7854  0.147815 -439.088177 -439.079948 -439.079004 -439.121061  31.759 -1752.048426 -1762.882369 -1772.958281 -1629.549884
87937    gdb_87938               OC1CC11CCC(=O)C1       3.89123    1.033770    0.937250   3.3704   75.61 -0.2341 -0.0133  0.2208  1271.4033  0.158659 -423.041542 -423.033023 -423.032078 -423.074911  32.805 -1871.388715 -1882.929861 -1893.598141 -1742.817141
87938    gdb_87939               OC1CC11CCC(=O)N1       3.53086    1.110380    1.004040   4.6216   73.48 -0.2303  0.0371  0.2674  1212.2375  0.147972 -439.112324 -439.103909 -439.102965 -439.145468  32.300 -1767.200886 -1777.918112 -1787.994024 -1644.865496
87939    gdb_87940               OC1CC11CCC(=O)O1       3.50845    1.159740    1.044360   4.4835   69.11 -0.2590  0.0153  0.2743  1166.1948  0.135644 -458.990869 -458.982785 -458.981841 -459.023679  30.803 -1703.257719 -1713.294098 -1722.777014 -1587.450305
87940    gdb_87941               OC1CC11CNC(=O)C1       3.52673    1.099810    1.012820   4.6169   72.68 -0.2342  0.0397  0.2740  1209.1591  0.148442 -439.112293 -439.103942 -439.102998 -439.145445  31.912 -1767.181433 -1777.938820 -1788.014732 -1644.851064
87941    gdb_87942               OC1CC11CNC(=O)N1       4.11035    1.082850    0.976770   4.5835   69.51 -0.2307  0.0622  0.2929  1201.4113  0.137056 -455.168522 -455.160301 -455.159356 -455.201263  31.565 -1653.861465 -1663.811248 -1673.293537 -1537.650564
87942    gdb_87943               OC1CC11CNC(=O)O1       3.97623    1.124270    1.015190   5.0130   65.67 -0.2538  0.0531  0.3069  1161.8878  0.124491 -475.048833 -475.040709 -475.039765 -475.082036  30.286 -1591.026479 -1600.148578 -1609.038498 -1481.843051
87943    gdb_87944               OC1CC11COC(=N)C1       3.44710    1.133190    1.050240   4.2283   73.91 -0.2516  0.0327  0.2844  1192.2342  0.148182 -439.085452 -439.077228 -439.076284 -439.118420  31.526 -1750.338464 -1761.175545 -1771.251457 -1627.892633
87944    gdb_87945               OC1CC11COC(=N)N1       4.17554    1.095100    0.983580   4.4626   71.11 -0.2221  0.0601  0.2822  1200.9937  0.136562 -455.138238 -455.130025 -455.129081 -455.171148  31.372 -1634.857983 -1644.812786 -1654.295702 -1518.753130
87945    gdb_87946               OC1CC11COC(=N)O1       3.72149    1.172180    1.068590   4.7089   67.20 -0.2481  0.0508  0.2989  1139.2661  0.124067 -475.016224 -475.008252 -475.007308 -475.049063  29.982 -1570.564038 -1579.781518 -1588.671438 -1461.152196
87946    gdb_87947               OC1CC11COC(=O)C1       3.52989    1.120140    1.035870   5.6415   68.69 -0.2586  0.0167  0.2753  1178.1670  0.136027 -458.987964 -458.979900 -458.978956 -459.020850  30.564 -1701.434805 -1711.483734 -1720.966650 -1585.675082
87947    gdb_87948               OC1CC11COC(=O)N1       4.16219    1.093070    0.983400   5.9639   65.80 -0.2449  0.0540  0.2989  1180.0168  0.124548 -475.046018 -475.037939 -475.036995 -475.078956  30.299 -1589.260041 -1598.410378 -1607.300298 -1479.910323
87948    gdb_87949               OC1CC11COC(=O)O1       3.82239    1.158880    1.054170   5.9420   62.03 -0.2753  0.0401  0.3154  1125.2259  0.112149 -494.924534 -494.916730 -494.915786 -494.957430  28.801 -1525.298676 -1533.733025 -1542.029949 -1422.660167
87949    gdb_87950               CC1=CC2(CC2O)CC1       2.96921    1.138320    0.953650   1.7118   87.36 -0.2090  0.0270  0.2359  1324.1783  0.182096 -387.094621 -387.085487 -387.084543 -387.128396  35.055 -2041.029498 -2053.962459 -2065.817359 -1899.597755
87950    gdb_87951               CC1=CC2(CC2O)OC1       3.25415    1.141690    0.966140   1.0325   81.33 -0.2052  0.0234  0.2286  1279.8898  0.157538 -423.012821 -423.003867 -423.002923 -423.046461  33.781 -1853.366029 -1864.634208 -1875.303116 -1724.964510
87951    gdb_87952               CC1=NC2(CC2O)CO1       3.19251    1.230790    1.019570   2.3625   75.01 -0.2274  0.0135  0.2409  1203.1625  0.147017 -439.091381 -439.082753 -439.081809 -439.124829  32.227 -1754.058965 -1764.642532 -1774.718444 -1631.914338
87952    gdb_87953               CC1CC11CCC(C)=C1       3.60820    0.999710    0.908760   0.2194   95.13 -0.2074  0.0349  0.2423  1429.8056  0.205618 -351.171860 -351.162371 -351.161427 -351.206026  36.369 -2225.830899 -2240.318827 -2253.359719 -2071.529573
87953    gdb_87954               CC1CC11COC(C)=N1       3.77319    1.072960    0.981540   1.0197   82.50 -0.2200  0.0301  0.2500  1305.9693  0.170494 -403.168408 -403.159394 -403.158450 -403.202183  33.676 -1938.727334 -1950.846415 -1962.108319 -1803.672964
87954    gdb_87955               CC1CC11COC(N)=N1       3.81182    1.087210    0.993330   1.3726   78.61 -0.2036  0.0586  0.2623  1262.5992  0.160083 -419.223576 -419.214877 -419.213933 -419.256952  33.261 -1824.741579 -1836.169145 -1846.838053 -1695.814207
87955    gdb_87956               CC1CC11OCC(C)=C1       3.72836    1.050910    0.963050   1.5938   88.77 -0.2027  0.0231  0.2258  1346.8764  0.181183 -387.092126 -387.082835 -387.081891 -387.126093  34.998 -2039.463863 -2052.298305 -2064.153205 -1898.152602
87956    gdb_87957               CC1NC11CCC(C)=C1       3.77908    1.000800    0.902600   1.5525   92.06 -0.2114  0.0232  0.2347  1411.2939  0.194307 -367.218590 -367.209237 -367.208292 -367.252708  35.555 -2106.550223 -2120.234312 -2132.681580 -1958.596151
87957    gdb_87958               CC1OC11CCC(C)=C1       3.86716    1.004930    0.902010   2.0719   87.63 -0.2281  0.0186  0.2468  1393.6718  0.181409 -387.104100 -387.094767 -387.093822 -387.138685  34.900 -2046.977656 -2059.785742 -2071.640015 -1906.054195
87958    gdb_87959               NC1=NC2(CC2O)CO1       3.24648    1.252970    1.036050   3.4896   71.13 -0.2132  0.0429  0.2562  1158.4680  0.136653 -455.147487 -455.139210 -455.138266 -455.180410  31.810 -1640.661814 -1650.576456 -1660.059372 -1524.565118
87959    gdb_87960                CC1CC11CC(C)CO1       3.01880    1.103010    0.956980   1.4598   86.36 -0.2194  0.0861  0.3055  1370.6887  0.205473 -388.293338 -388.283909 -388.282965 -388.327768  36.149 -2165.383584 -2179.908535 -2192.949427 -2010.991897
87960    gdb_87961                CC1CC11CC(O)CO1       2.99077    1.130180    0.974160   1.0140   79.04 -0.2250  0.0669  0.2918  1301.8582  0.181949 -424.215285 -424.206106 -424.205162 -424.249757  34.938 -1980.071392 -1992.975487 -2004.830387 -1838.820998
87961    gdb_87962                CC1CC11CCC(C)C1       3.47280    0.976680    0.889920   0.1034   93.32 -0.2523  0.0868  0.3391  1475.8985  0.229495 -352.371670 -352.361999 -352.361055 -352.406395  37.601 -2350.870852 -2367.021679 -2381.248563 -2183.549342
87962    gdb_87963                CC1CC11CCC(C)O1       3.45076    1.050660    0.952310   1.2156   86.76 -0.2229  0.0874  0.3103  1382.0310  0.205384 -388.297982 -388.288511 -388.287567 -388.332599  36.213 -2168.297736 -2182.796332 -2195.837224 -2014.023393
87963    gdb_87964                CC1CC11CCC(O)C1       3.51434    0.981890    0.894830   1.3467   85.88 -0.2552  0.0747  0.3299  1413.2953  0.206050 -388.295161 -388.285748 -388.284803 -388.329736  36.388 -2166.527533 -2181.062524 -2194.102789 -2012.226835
87964    gdb_87965                CC1CC11COC(C)C1       3.65963    0.999940    0.917670   1.3927   86.50 -0.2424  0.0925  0.3349  1410.2759  0.205596 -388.294198 -388.284740 -388.283796 -388.328939  35.979 -2165.923242 -2180.429995 -2193.470887 -2011.726711
87965    gdb_87966                CC1CC11COC(C)O1       3.69216    1.065730    0.977330   1.0493   79.60 -0.2394  0.0869  0.3262  1322.6717  0.181278 -424.223428 -424.214134 -424.213190 -424.257993  34.626 -1985.181197 -1998.013129 -2009.868029 -1843.989162
87966    gdb_87967                CC1CC2(CC2O)CO1       2.54335    1.402020    1.114990   2.4547   78.83 -0.2378  0.0747  0.3125  1178.7283  0.182247 -424.216069 -424.206987 -424.206043 -424.250353  34.601 -1980.563359 -1993.528322 -2005.383222 -1839.194994
87967    gdb_87968                CC1CC2(CN2C)CO1       2.70637    1.346510    1.109460   2.0156   82.08 -0.2301  0.0810  0.3110  1204.3580  0.193958 -404.325673 -404.316489 -404.315545 -404.359914  34.980 -2037.069917 -2050.859427 -2063.307323 -1888.937004
87968    gdb_87969                CC1CCC2(CC2O)C1       3.40080    1.004110    0.919960   1.2125   86.14 -0.2505  0.0815  0.3320  1397.4969  0.206072 -388.294568 -388.285266 -388.284321 -388.328834  36.303 -2166.155420 -2180.760065 -2193.800329 -2011.660822
87969    gdb_87970                CC1CCC2(CC2O)O1       2.71728    1.243340    1.202370   0.7461   78.43 -0.2238  0.0786  0.3024  1183.2668  0.181926 -424.218450 -424.209341 -424.208397 -424.252687  34.907 -1982.057458 -1995.005478 -2006.860378 -1840.659600
87970    gdb_87971                CC1COC2(CC2O)C1       3.47185    1.075160    0.983600   2.9067   78.82 -0.2255  0.0747  0.3002  1302.9559  0.182229 -424.216100 -424.207140 -424.206196 -424.250296  34.540 -1980.582811 -1993.624331 -2005.479231 -1839.159226
87971    gdb_87972                CC1NC11CCC(O)C1       3.73285    0.979360    0.885940   0.7210   82.41 -0.2364  0.0722  0.3086  1396.7148  0.194711 -404.340852 -404.331568 -404.330624 -404.375191  35.599 -2046.594876 -2060.321635 -2072.769531 -1898.523459
87972    gdb_87973                CC1NC11COC(C)C1       3.83333    0.996910    0.912350   2.1087   82.96 -0.2409  0.0769  0.3178  1393.1989  0.194155 -404.339232 -404.329901 -404.328957 -404.373692  35.257 -2045.578311 -2059.275578 -2071.723474 -1897.582823
87973    gdb_87974                CC1OC11CCC(C)C1       3.81189    0.977760    0.881050   1.6858   86.20 -0.2500  0.0831  0.3331  1440.8913  0.205336 -388.304052 -388.294613 -388.293669 -388.338372  36.174 -2172.106716 -2186.625392 -2199.666284 -2017.646003
87974    gdb_87975                CC1OC11CCC(O)C1       3.85862    0.981790    0.885370   1.7917   78.81 -0.2535  0.0687  0.3222  1378.9302  0.181842 -424.227423 -424.218233 -424.217289 -424.261619  34.975 -1987.688096 -2000.585288 -2012.440188 -1846.264510
87975    gdb_87976                CC1OC11COC(C)C1       3.07705    1.096390    1.089510   2.2935   77.98 -0.2450  0.0790  0.3240  1266.3328  0.181492 -424.222219 -424.213044 -424.212100 -424.256517  34.521 -1984.422539 -1997.329144 -2009.184044 -1843.062959
87976    gdb_87977                CC1OCC2(CC2O)O1       3.57068    1.098780    1.015140   1.9483   72.62 -0.2354  0.0741  0.3094  1247.3986  0.157744 -460.145034 -460.136140 -460.135196 -460.179150  33.358 -1799.655024 -1810.960226 -1821.629134 -1671.296175
87977    gdb_87978                CN1CC11CCC(O)C1       3.53956    1.013870    0.927490   2.4868   82.83 -0.2215  0.0718  0.2933  1360.6866  0.194320 -404.328726 -404.319563 -404.318619 -404.362840  35.411 -2038.985701 -2052.788389 -2065.236285 -1890.773096
87978    gdb_87979                OC1CC11CC(O)CO1       2.96145    1.182810    1.006080   0.9135   71.90 -0.2309  0.0678  0.2986  1225.6143  0.158408 -460.137364 -460.128521 -460.127577 -460.171344  33.665 -1794.842030 -1806.179235 -1816.848143 -1666.397840
87979    gdb_87980                OC1CC11CCC(O)C1       3.43619    1.012000    0.926990   1.5007   78.76 -0.2525  0.0732  0.3257  1334.2246  0.182594 -424.218154 -424.209110 -424.208166 -424.252207  35.095 -1981.871715 -1994.860524 -2006.715424 -1840.358395
87980    gdb_87981                CC1(C)CCC11CC1O       2.16365    1.504090    1.278300   1.2944   85.70 -0.2475  0.0752  0.3228  1162.4909  0.203881 -388.268237 -388.258449 -388.257505 -388.302044  38.342 -2149.632481 -2163.932156 -2176.973048 -1994.849856
87981    gdb_87982                CC1(C)COC11CC1O       2.20742    1.511450    1.290040   1.5529   78.59 -0.2241  0.0632  0.2873  1126.3839  0.179818 -424.189899 -424.180228 -424.179283 -424.224194  36.818 -1964.141448 -1976.736809 -1988.591081 -1822.779986
87982    gdb_87983                CC1(C)OCC11CC1O       2.27451    1.474850    1.279090   2.8172   78.54 -0.2363  0.0697  0.3060  1128.0545  0.179737 -424.194149 -424.184478 -424.183534 -424.228219  36.842 -1966.808361 -1979.403722 -1991.258622 -1825.305709
87983    gdb_87984                CC1(O)CCC11CC1O       2.19406    1.591330    1.320240   2.8271   78.43 -0.2430  0.0598  0.3029  1099.1266  0.180558 -424.200792 -424.191414 -424.190470 -424.234421  36.798 -1970.976904 -1983.756124 -1995.611024 -1829.197520
87984    gdb_87985                CC1(O)COC11CC1O       2.22056    1.610150    1.328030   2.1705   70.95 -0.2348  0.0516  0.2864  1061.3537  0.156773 -460.119169 -460.110051 -460.109107 -460.152851  35.014 -1783.424504 -1794.589144 -1805.258052 -1654.793316
87985    gdb_87986                CC1CC11CCC1(C)C       2.42601    1.245460    1.186950   0.0787   92.81 -0.2509  0.0829  0.3339  1280.3618  0.227296 -352.347195 -352.336977 -352.336033 -352.381776  39.631 -2335.512569 -2351.320149 -2365.547033 -2168.100698
87986    gdb_87987                CC1CC11CCC1(C)O       2.47811    1.264350    1.196760   1.3396   86.16 -0.2430  0.0742  0.3171  1232.2111  0.203798 -388.276508 -388.266579 -388.265635 -388.310583  38.461 -2154.822608 -2169.033804 -2182.074696 -2000.208155
87987    gdb_87988                CC1CC11COC1(C)C       2.55832    1.237260    1.197950   1.7455   85.56 -0.2365  0.0813  0.3178  1239.9689  0.203238 -388.273793 -388.263759 -388.262815 -388.308222  38.139 -2153.118921 -2167.264229 -2180.305121 -1998.726607
87988    gdb_87989                CC1CC11OCC1(C)C       2.54278    1.261510    1.223250   1.6431   85.83 -0.2215  0.0803  0.3018  1229.5974  0.203330 -388.270195 -388.260134 -388.259190 -388.304969  38.059 -2150.861144 -2164.989509 -2178.030401 -1996.685320
87989    gdb_87990                CC1CC11OCC1(C)O       2.59464    1.278050    1.224810   2.3859   79.17 -0.2237  0.0663  0.2900  1184.9501  0.179584 -424.196686 -424.186860 -424.185916 -424.231004  36.991 -1968.400352 -1980.898448 -1992.753348 -1827.053322
87990    gdb_87991                CC1NC11CCC1(C)O       2.52984    1.276950    1.194990   2.6720   82.70 -0.2306  0.0655  0.2961  1211.9115  0.192531 -404.322538 -404.312713 -404.311769 -404.356584  37.652 -2035.102676 -2048.489953 -2060.937849 -1886.847399
87991    gdb_87992                CC1NC11COC1(C)C       2.61198    1.239660    1.195290   1.9975   82.13 -0.2398  0.0670  0.3068  1221.8257  0.191847 -404.318632 -404.308706 -404.307762 -404.352999  37.384 -2032.651626 -2045.975524 -2058.423420 -1884.597780
87992    gdb_87993                CC1OC11CCC1(C)C       2.54073    1.263510    1.184080   1.6663   85.75 -0.2498  0.0831  0.3330  1241.6878  0.203340 -388.279780 -388.269820 -388.268876 -388.313959  38.132 -2156.875817 -2171.067561 -2184.108453 -2002.326626
87993    gdb_87994                CC1OC11CCC1(C)O       2.62021    1.279370    1.186060   2.9375   79.01 -0.2514  0.0678  0.3191  1196.6514  0.179420 -424.203215 -424.193453 -424.192509 -424.237295  37.083 -1972.497358 -1985.035615 -1996.890515 -1831.000981
87994    gdb_87995                CC1OC11COC1(C)C       2.66549    1.245930    1.194600   1.8783   78.57 -0.2473  0.0808  0.3281  1205.5874  0.179047 -424.204273 -424.194389 -424.193444 -424.238670  36.707 -1973.161262 -1985.622964 -1997.477236 -1831.863806
87995    gdb_87996                CN1CC11CCC1(C)C       2.45403    1.303960    1.237880   1.0411   89.75 -0.2216  0.0845  0.3061  1228.6700  0.215662 -368.382945 -368.372933 -368.371989 -368.417144  38.653 -2209.341845 -2224.389511 -2238.023399 -2048.067639
87996    gdb_87997                CN1CC11CCC1(C)O       2.52583    1.306100    1.238810   1.1041   82.78 -0.2217  0.0732  0.2949  1186.0866  0.192153 -404.311903 -404.302160 -404.301215 -404.345753  37.483 -2028.429118 -2041.867850 -2054.315119 -1880.050849
87997    gdb_87998                CN1CC11COC1(C)C       2.59081    1.292170    1.248370   1.6149   82.52 -0.2314  0.0785  0.3099  1189.7070  0.191444 -404.308292 -404.298381 -404.297437 -404.342609  37.217 -2026.163183 -2039.496494 -2051.944390 -1878.077961
87998    gdb_87999                CC1CC11CCC11CC1       2.64350    1.299440    1.117850   0.1630   90.35 -0.2387  0.0887  0.3275  1246.9579  0.205251 -351.121437 -351.112254 -351.111309 -351.155605  35.881 -2194.190013 -2208.869958 -2221.910223 -2039.889942
87999    gdb_88000                CC1CC11CCC11CO1       2.73286    1.313550    1.114160   1.7934   83.21 -0.2493  0.0708  0.3201  1205.8115  0.181493 -387.049035 -387.040158 -387.039214 -387.082612  34.150 -2012.423873 -2025.518103 -2037.373003 -1870.867883
88000    gdb_88001                CC1CC11COC11CC1       2.83065    1.281730    1.123610   1.7681   83.16 -0.2199  0.0764  0.2963  1209.0394  0.181174 -387.041609 -387.032702 -387.031757 -387.075124  34.381 -2007.763991 -2020.839396 -2032.693669 -1866.169095
88001    gdb_88002                CC1CC11OCC11CC1       2.82468    1.303100    1.141130   1.5766   83.41 -0.2188  0.0756  0.2944  1199.8213  0.181172 -387.041990 -387.033022 -387.032078 -387.075647  34.372 -2008.003072 -2021.040199 -2032.895099 -1866.497283
88002    gdb_88003                CC1CC11OCC11CN1       2.87745    1.311310    1.138830   1.8017   79.80 -0.2250  0.0669  0.2919  1175.7836  0.170003 -403.083821 -403.075029 -403.074085 -403.117330  33.433 -1885.648230 -1897.906618 -1909.168522 -1750.426943
88003    gdb_88004                CC1CC11OCC11CO1       2.92688    1.310030    1.132450   1.6907   76.29 -0.2312  0.0695  0.3007  1162.0767  0.157254 -422.966564 -422.957867 -422.956923 -423.000017  32.684 -1824.339345 -1835.768794 -1846.437702 -1695.820482
88004    gdb_88005                CC1NC11CCC11CN1       2.78523    1.316860    1.109300   1.8417   83.49 -0.2314  0.0515  0.2829  1202.8162  0.182595 -383.208934 -383.200036 -383.199092 -383.243016  34.190 -1951.886825 -1964.967250 -1976.822150 -1810.287536
88005    gdb_88006                CC1NC11CCC11CO1       2.79646    1.332910    1.110040   2.3257   79.78 -0.2388  0.0590  0.2978  1184.9054  0.170161 -403.094183 -403.085417 -403.084473 -403.127794  33.332 -1892.150478 -1904.425182 -1915.687086 -1756.993197
88006    gdb_88007                CC1NC11COC11CC1       2.89994    1.287030    1.116330   1.8398   79.75 -0.2257  0.0666  0.2923  1191.8697  0.169843 -403.086540 -403.077777 -403.076833 -403.119941  33.572 -1887.354427 -1899.631013 -1910.892917 -1752.065369
88007    gdb_88008                CC1OC11CCC11CC1       2.81812    1.319060    1.107800   1.6889   83.49 -0.2517  0.0734  0.3251  1209.0983  0.181284 -387.054381 -387.045474 -387.044530 -387.087924  34.341 -2015.778536 -2028.853941 -2040.708841 -1874.201211
88008    gdb_88009                CC1OC11CCC11CN1       2.85940    1.337350    1.109980   2.5396   79.84 -0.2394  0.0614  0.3008  1182.2879  0.170136 -403.096557 -403.087798 -403.086853 -403.130077  33.379 -1893.640184 -1905.919281 -1917.180557 -1758.425800
88009    gdb_88010                CC1OC11CCC11CO1       2.91472    1.314720    1.099760   3.2670   76.27 -0.2549  0.0493  0.3042  1176.1154  0.157043 -422.974937 -422.966177 -422.965233 -423.009164  32.736 -1829.593478 -1840.983394 -1851.652302 -1701.560307
88010    gdb_88011                CC1OC11COC11CC1       2.98904    1.294250    1.111950   1.8482   76.25 -0.2319  0.0711  0.3030  1175.8039  0.157094 -422.971727 -422.963057 -422.962112 -423.005040  32.856 -1827.579174 -1839.025566 -1849.693847 -1698.972460
88011    gdb_88012                CN1CC11CCC11CC1       2.65115    1.374200    1.171210   1.1699   87.45 -0.2223  0.0816  0.3039  1191.4004  0.193712 -367.157482 -367.148546 -367.147601 -367.190945  34.836 -2068.204403 -2082.150163 -2094.597432 -1919.839313
88012    gdb_88013                CN1CC11CCC11CN1       2.68513    1.382480    1.172560   2.0261   83.80 -0.2309  0.0728  0.3038  1167.3624  0.182603 -383.200218 -383.191452 -383.190508 -383.233514  33.883 -1946.417456 -1959.580713 -1971.435613 -1804.324946
88013    gdb_88014                CN1CC11CCC11CO1       2.74719    1.379650    1.162640   2.3247   80.27 -0.2276  0.0623  0.2899  1154.4748  0.169830 -403.083377 -403.074703 -403.073759 -403.116612  33.156 -1885.369616 -1897.702050 -1908.963954 -1749.976391
88014    gdb_88015                CN1CC11COC11CC1       2.84425    1.346230    1.172030   1.7585   80.21 -0.2235  0.0718  0.2952  1157.5265  0.169530 -403.075817 -403.067122 -403.066177 -403.109056  33.357 -1880.625648 -1892.944904 -1904.206181 -1745.234933
88015    gdb_88016                OC1CC11CCC11CC1       2.74969    1.298000    1.114230   1.3969   83.03 -0.2261  0.0734  0.2995  1194.9402  0.181250 -387.041168 -387.031964 -387.031019 -387.075542  34.968 -2007.487260 -2020.376295 -2032.230567 -1866.431394
88016    gdb_88017                OC1CC11CCC11CN1       2.78640    1.309740    1.113770   1.0854   79.46 -0.2256  0.0663  0.2918  1169.6537  0.170017 -403.083769 -403.074729 -403.073785 -403.118016  34.058 -1885.615599 -1897.718365 -1908.980269 -1750.857414
88017    gdb_88018                OC1CC11CCC11CO1       2.79841    1.322910    1.121150   1.2855   76.07 -0.2501  0.0654  0.3155  1150.4217  0.157805 -422.970040 -422.961430 -422.960486 -423.003513  32.945 -1826.520567 -1838.004609 -1848.673517 -1698.014254
88018    gdb_88019                OC1CC11COC11CC1       2.91357    1.292920    1.131920   2.8492   76.10 -0.2210  0.0720  0.2930  1152.7309  0.157581 -422.962554 -422.953955 -422.953011 -422.995778  33.139 -1821.823034 -1833.313979 -1843.982887 -1693.160472
88019    gdb_88020                OC1CC11OCC11CC1       2.94039    1.317960    1.152540   2.8627   75.93 -0.2291  0.0563  0.2853  1138.5989  0.157891 -422.963120 -422.954662 -422.953717 -422.996128  32.846 -1822.178204 -1833.757628 -1844.425909 -1693.380100
88020    gdb_88021                OC1CC11OCC11CN1       2.99531    1.326260    1.150160   1.7317   72.41 -0.2335  0.0514  0.2850  1114.4445  0.146677 -439.004713 -438.996415 -438.995471 -439.037605  31.926 -1699.674015 -1710.464660 -1720.540572 -1577.180493
88021    gdb_88022                OC1CC11OCC11CO1       3.04180    1.321830    1.143790   2.2278   68.84 -0.2414  0.0490  0.2903  1101.2609  0.133819 -458.886680 -458.878419 -458.877474 -458.919629  31.266 -1637.878184 -1647.803493 -1657.285782 -1522.157994
88022    gdb_88023                 CC1CC11CCC1C#C       2.23947    1.363040    1.077810   0.6212   89.19 -0.2515  0.0469  0.2984  1244.4086  0.181016 -349.902678 -349.893318 -349.892374 -349.936667  35.945 -2057.259391 -2070.051162 -2081.906062 -1916.217958
88023    gdb_88024                 CC1CC11CCC1C#N       2.25072    1.372420    1.086870   3.9924   83.75 -0.2784  0.0268  0.3052  1215.5625  0.170906 -366.011439 -366.002441 -366.001497 -366.045316  33.769 -1976.903726 -1989.033475 -2000.295379 -1842.169386
88024    gdb_88025                 CC1CC11CNC1C#N       2.29581    1.371640    1.089450   4.5670   80.20 -0.2472  0.0135  0.2607  1195.9609  0.159436 -382.046025 -382.037132 -382.036187 -382.079798  33.068 -1850.002581 -1861.309038 -1871.977319 -1721.580354
88025    gdb_88026                 CC1CC11COC1C#C       2.32061    1.358240    1.088970   2.0439   81.56 -0.2505  0.0188  0.2693  1204.3866  0.157099 -385.818629 -385.809488 -385.808543 -385.852660  34.140 -1868.184654 -1879.336117 -1890.004397 -1740.284515
88026    gdb_88027                 CC1CC11COC1C#N       2.34225    1.364790    1.098230   4.3845   76.22 -0.2737 -0.0026  0.2711  1176.0126  0.146751 -401.924517 -401.915704 -401.914760 -401.958438  32.136 -1786.026156 -1796.494261 -1806.570173 -1664.434365
88027    gdb_88028                 CC1CC11NCC1C#N       2.31860    1.368710    1.097630   4.2496   80.20 -0.2305  0.0226  0.2531  1191.9162  0.159397 -382.048291 -382.039287 -382.038343 -382.082611  33.135 -1851.424516 -1862.661320 -1873.330228 -1723.345537
88028    gdb_88029                 CC1CC11OCC1C#C       2.37594    1.354040    1.103660   1.0808   81.68 -0.2306  0.0372  0.2678  1196.8779  0.156987 -385.822614 -385.813436 -385.812491 -385.856655  34.340 -1870.685278 -1881.813522 -1892.481803 -1742.791413
88029    gdb_88030                 CC1CC11OCC1C#N       2.39102    1.362080    1.112150   2.7251   76.58 -0.2472  0.0154  0.2625  1168.6087  0.146748 -401.929456 -401.920635 -401.919691 -401.963380  32.226 -1789.125423 -1799.588508 -1809.664420 -1667.535514
88030    gdb_88031                 CC1NC11CCC1C#C       2.28189    1.366000    1.064680   0.9436   85.77 -0.2385  0.0395  0.2780  1230.0034  0.169796 -365.948605 -365.939422 -365.938478 -365.982404  35.091 -1937.474826 -1949.488485 -1960.750389 -1802.691540
88031    gdb_88032                 CC1NC11CCC1C#N       2.29283    1.374660    1.073020   2.7668   80.50 -0.2554  0.0189  0.2743  1201.5918  0.159563 -382.056677 -382.047848 -382.046904 -382.090358  32.972 -1856.686807 -1868.033425 -1878.702333 -1728.206849
88032    gdb_88033                 CC1NC11CNC1C#N       2.34400    1.369570    1.073340   3.2803   76.97 -0.2552  0.0059  0.2611  1183.6154  0.148056 -398.090516 -398.081778 -398.080834 -398.124143  32.281 -1729.316913 -1739.831453 -1749.907365 -1607.180443
88033    gdb_88034                 CC1NC11COC1C#C       2.37638    1.352490    1.072300   1.9259   78.29 -0.2506  0.0118  0.2623  1192.7355  0.145713 -401.863101 -401.854111 -401.853166 -401.896985  33.361 -1747.487063 -1757.844099 -1767.919384 -1625.872054
88034    gdb_88035                 CC1NC11COC1C#N       2.39447    1.360480    1.081150   3.0938   73.09 -0.2683 -0.0100  0.2582  1164.3459  0.135287 -417.968225 -417.959554 -417.958610 -418.002006  31.386 -1664.849148 -1674.517179 -1684.000095 -1549.546879
88035    gdb_88036                 CC1OC11CCC1C#C       2.35465    1.348480    1.049390   1.7259   81.98 -0.2471  0.0430  0.2902  1223.7675  0.156913 -385.834107 -385.824987 -385.824043 -385.867924  34.446 -1877.897239 -1889.061879 -1899.730787 -1749.862812
88036    gdb_88037                 CC1OC11CCC1C#N       2.36927    1.356220    1.056870   3.7570   76.76 -0.2736  0.0220  0.2956  1195.3086  0.146707 -401.942019 -401.933258 -401.932314 -401.975709  32.304 -1797.008818 -1807.509554 -1817.585466 -1675.272072
88037    gdb_88038                 CC1OC11CNC1C#C       2.41617    1.339100    1.047830   0.7055   78.50 -0.2405  0.0288  0.2693  1206.9267  0.145543 -401.868534 -401.859534 -401.858589 -401.902285  33.637 -1750.896320 -1761.247081 -1771.322365 -1629.197852
88038    gdb_88039                 CC1OC11CNC1C#N       2.43307    1.346030    1.055670   3.8065   73.25 -0.2606  0.0076  0.2682  1178.3975  0.135221 -417.975353 -417.966694 -417.965750 -418.008961  31.606 -1669.322032 -1678.997593 -1688.480509 -1553.911204
88039    gdb_88040                 CC1OC11COC1C#C       2.47143    1.328670    1.056970   2.0586   74.57 -0.2564  0.0119  0.2683  1186.5500  0.132855 -421.747696 -421.738780 -421.737836 -421.781561  32.702 -1687.340326 -1696.855245 -1706.338161 -1572.450958
88040    gdb_88041                 CC1OC11COC1C#N       2.49352    1.334520    1.064800   3.5093   69.41 -0.2840 -0.0105  0.2735  1158.5368  0.122457 -437.852440 -437.843857 -437.842913 -437.886169  30.705 -1604.463957 -1613.298656 -1622.188576 -1495.866622
88041    gdb_88042                 CN1CC11CCC1C#N       2.37312    1.402900    1.123800   4.9043   80.52 -0.2417  0.0327  0.2744  1170.1050  0.159054 -382.043600 -382.034740 -382.033796 -382.077477  32.808 -1848.480872 -1859.808037 -1870.476945 -1720.123906
88042    gdb_88043                 CN1CC11CNC1C#N       2.35887    1.416270    1.120750   5.6412   77.24 -0.2439  0.0158  0.2597  1154.5457  0.147561 -398.077560 -398.068824 -398.067880 -398.111234  32.152 -1721.186906 -1731.702702 -1741.778614 -1599.079930
88043    gdb_88044                 CN1CC11COC1C#C       2.39764    1.404070    1.123420   2.1245   78.51 -0.2392  0.0201  0.2594  1159.3788  0.145367 -401.850618 -401.841679 -401.840735 -401.884438  33.139 -1739.653868 -1750.042907 -1760.118819 -1617.998699
88044    gdb_88045                 CN1CC11COC1C#N       2.41146    1.417520    1.134640   5.0918   73.25 -0.2551 -0.0015  0.2536  1130.0682  0.135069 -417.956256 -417.947667 -417.946722 -417.989870  31.131 -1657.338493 -1667.057980 -1676.540268 -1541.931430
88045    gdb_88046                 OC1CC11CCC1C#C       2.31653    1.370370    1.091600   1.2098   82.14 -0.2480  0.0466  0.2946  1188.3796  0.157459 -385.824384 -385.815319 -385.814374 -385.858062  34.716 -1871.795969 -1882.995122 -1893.663402 -1743.674319
88046    gdb_88047                 OC1CC11CCC1C#N       2.32915    1.381270    1.101640   3.9073   76.79 -0.2642  0.0261  0.2904  1158.9017  0.147309 -401.932934 -401.924247 -401.923303 -401.966463  32.540 -1791.307899 -1801.855070 -1811.930982 -1669.470124
88047    gdb_88048                 OC1CC11CNC1C#N       2.37487    1.379180    1.101670   4.7720   73.22 -0.2462  0.0132  0.2594  1141.1143  0.135911 -417.966548 -417.957988 -417.957044 -417.999924  31.804 -1663.796815 -1673.534500 -1683.017416 -1548.240406
88048    gdb_88049                 OC1CC11COC1C#C       2.39743    1.365040    1.103230   3.1235   74.63 -0.2506  0.0188  0.2694  1149.3969  0.133481 -421.739355 -421.730512 -421.729568 -421.773099  32.917 -1682.106273 -1691.667000 -1701.149916 -1567.140977
88049    gdb_88050                 OC1CC11COC1C#N       2.41629    1.374420    1.113760   5.0299   69.34 -0.2742 -0.0030  0.2712  1120.4668  0.123178 -437.844875 -437.836383 -437.835438 -437.878442  30.881 -1599.716851 -1608.608654 -1617.497946 -1491.017860
88050    gdb_88051                 OC1CC11NCC1C#N       2.42127    1.357560    1.096570   5.1497   73.37 -0.2276  0.0253  0.2529  1147.6251  0.135680 -417.965303 -417.956662 -417.955717 -417.999066  31.928 -1663.015567 -1672.702423 -1682.184712 -1547.702003
88051    gdb_88052                 OC1CC11OCC1C#C       2.49352    1.352290    1.124000   2.4206   74.24 -0.2386  0.0306  0.2692  1137.4573  0.133626 -421.743180 -421.734485 -421.733541 -421.776641  32.843 -1684.506495 -1694.160093 -1703.643009 -1569.363613
88052    gdb_88053                 OC1CC11OCC1C#N       2.51034    1.356650    1.129400   3.5359   69.26 -0.2540  0.0080  0.2620  1111.4496  0.123268 -437.848883 -437.840509 -437.839565 -437.882227  30.825 -1602.231907 -1611.197756 -1620.087676 -1493.392981
88053    gdb_88054                 CC1CC11CCC1C=O       2.24521    1.288310    1.023470   2.8998   83.66 -0.2416 -0.0196  0.2220  1276.8473  0.180946 -387.079302 -387.069814 -387.068870 -387.114927  34.730 -2031.416688 -2044.127510 -2055.982410 -1891.145836
88054    gdb_88055                 CC1CC11CCN1C=O       3.03246    1.111770    0.949810   4.3658   82.55 -0.2240  0.0268  0.2508  1310.7808  0.170195 -403.147543 -403.138319 -403.137374 -403.182163  33.688 -1925.634358 -1937.621663 -1948.882939 -1791.110234
88055    gdb_88056                 CC1CC11COC1C=O       2.17950    1.425370    1.086510   2.5014   75.86 -0.2422 -0.0329  0.2092  1191.6763  0.156833 -422.998327 -422.989116 -422.988172 -423.032986  33.142 -1844.270914 -1855.377823 -1866.046731 -1716.508826
88056    gdb_88057                 CC1CC11OCC1C=O       2.44832    1.250960    1.038130   1.3140   76.73 -0.2370 -0.0327  0.2043  1235.2921  0.156970 -422.999651 -422.990438 -422.989494 -423.034616  33.149 -1845.101736 -1856.207390 -1866.876298 -1717.531666
88057    gdb_88058                 CC1NC11CCC1C=O       2.23332    1.346820    1.030790   2.0554   80.88 -0.2417 -0.0284  0.2134  1243.5498  0.169576 -403.125568 -403.116289 -403.115345 -403.160503  33.955 -1911.844848 -1923.797639 -1935.059543 -1777.518389
88058    gdb_88059                 CC1NC11CNC1C=O       2.20838    1.417220    1.060000   1.8168   77.03 -0.2358 -0.0299  0.2059  1201.1395  0.158300 -419.164120 -419.154992 -419.154048 -419.198522  33.222 -1787.432404 -1798.590769 -1809.259677 -1659.148856
88059    gdb_88060                 CC1NC11COC1C=O       2.22212    1.426220    1.071660   1.3246   72.97 -0.2450 -0.0388  0.2062  1178.4912  0.145486 -439.043235 -439.034189 -439.033244 -439.077664  32.355 -1723.846917 -1734.168185 -1744.243469 -1602.317876
88060    gdb_88061                 CC1OC11CCC1C=O       2.40249    1.259830    0.993320   3.5078   77.23 -0.2488 -0.0289  0.2199  1258.5723  0.156756 -423.010312 -423.001139 -423.000195 -423.045041  33.272 -1851.791609 -1862.922364 -1873.591272 -1724.073447
88061    gdb_88062                 CC1OC11CNC1C=O       2.29119    1.375110    1.035210   2.9394   73.28 -0.2411 -0.0300  0.2111  1203.4979  0.145341 -439.048041 -439.038946 -439.038002 -439.082744  32.594 -1726.862725 -1737.153245 -1747.229157 -1605.505622
88062    gdb_88063                 CC1OC11COC1C=O       2.69526    1.225990    1.069630   2.8122   69.71 -0.2509 -0.0340  0.2170  1184.7629  0.132705 -458.923999 -458.915101 -458.914157 -458.958340  31.482 -1661.296192 -1670.821779 -1680.304695 -1546.449495
88063    gdb_88064                 CN1CC11CCC1C=O       2.55798    1.301360    1.126840   2.8926   80.17 -0.2286 -0.0175  0.2111  1190.3406  0.169317 -403.115041 -403.105858 -403.104914 -403.149660  33.648 -1905.239061 -1917.252093 -1928.513997 -1770.714309
88064    gdb_88065                 CN1CC11COC1C=O       2.32262    1.387070    1.088940   3.9048   73.10 -0.2388 -0.0327  0.2061  1172.3518  0.145085 -439.030184 -439.021170 -439.020226 -439.064635  32.197 -1715.657297 -1725.998645 -1736.074557 -1594.142061
88065    gdb_88066                 OC1CC11CCC1C=O       2.37006    1.269440    1.023880   2.6520   76.81 -0.2439 -0.0244  0.2195  1226.6022  0.157370 -423.000927 -422.991797 -422.990853 -423.035763  33.515 -1845.902437 -1857.060175 -1867.729083 -1718.251419
88066    gdb_88067                 OC1CC11CCN1C=O       3.12041    1.117740    0.956150   4.5481   75.47 -0.2275  0.0250  0.2524  1252.5812  0.146546 -439.068423 -439.059508 -439.058564 -439.102765  32.453 -1739.652613 -1750.056085 -1760.131997 -1618.068980
88067    gdb_88068                 OC1CC11COC1C=O       2.24018    1.440120    1.101680   2.7896   68.87 -0.2430 -0.0342  0.2089  1134.8095  0.133226 -458.919215 -458.910289 -458.909345 -458.953760  31.904 -1658.294189 -1667.802205 -1677.285121 -1543.575504
88068    gdb_88069                 OC1CC11OCC1C=O       2.65240    1.264530    1.144450   3.0427   69.05 -0.2449 -0.0387  0.2062  1133.0634  0.133530 -458.919752 -458.911031 -458.910087 -458.953932  31.628 -1658.631161 -1668.267817 -1677.750733 -1543.683435
88069    gdb_88070                CC1CC11CCC2CC12       3.07267    1.236620    1.152230   0.0781   89.36 -0.2374  0.0882  0.3256  1221.8248  0.207519 -351.150272 -351.141845 -351.140901 -351.182861  34.232 -2212.284235 -2227.438577 -2240.479469 -2056.993327
88070    gdb_88071                CC1CC11CCC2OC12       3.19423    1.246570    1.163930   1.7614   82.22 -0.2521  0.0925  0.3446  1177.7844  0.183319 -387.078181 -387.069897 -387.068953 -387.110857  32.709 -2030.713250 -2044.179593 -2056.034494 -1888.591874
88071    gdb_88072                CC1CC11CCN2CC12       3.19727    1.235120    1.162480   1.6048   85.71 -0.2228  0.0877  0.3105  1195.2957  0.195796 -367.186627 -367.178313 -367.177369 -367.219191  33.326 -2086.493153 -2100.829223 -2113.277120 -1937.563932
88072    gdb_88073                CC1CC11COC2CC12       3.16023    1.258640    1.175450   1.5152   81.93 -0.2239  0.0872  0.3110  1170.2204  0.183153 -387.064072 -387.055779 -387.054835 -387.096731  32.855 -2021.859726 -2035.320421 -2047.175321 -1879.727682
88073    gdb_88074                CC1CC11OCC2CC12       3.20523    1.298580    1.222590   1.3674   83.00 -0.2245  0.0846  0.3091  1149.3508  0.183296 -387.072858 -387.064651 -387.063707 -387.105312  32.744 -2027.373020 -2040.887681 -2052.742581 -1885.112337
88074    gdb_88075                CC1CC11OCC2NC12       3.23437    1.309580    1.223890   2.5925   79.93 -0.2219  0.0727  0.2946  1129.4635  0.171693 -403.110854 -403.102705 -403.101761 -403.143405  32.016 -1902.611681 -1915.273557 -1926.535461 -1766.789240
88075    gdb_88076                CC1CC11OCC2OC12       3.28253    1.314800    1.228440   2.0030   76.04 -0.2327  0.0850  0.3177  1109.0161  0.158886 -422.994875 -422.986806 -422.985862 -423.027425  31.254 -1842.104753 -1853.928277 -1864.597185 -1713.019249
88076    gdb_88077                CC1NC11CCC2NC12       3.28296    1.241370    1.147480   2.0178   82.88 -0.2315  0.0744  0.3059  1182.1901  0.184820 -383.237745 -383.229546 -383.228602 -383.270283  32.635 -1969.965987 -1983.485040 -1995.339941 -1827.397824
88077    gdb_88078                CC1NC11CCC2OC12       3.32884    1.246550    1.153010   0.9494   79.00 -0.2429  0.0777  0.3206  1161.1545  0.172028 -403.122590 -403.114476 -403.113532 -403.155134  31.862 -1909.976126 -1922.659966 -1933.921870 -1774.149293
88078    gdb_88079                CC1NC11CCN2CC12       3.34159    1.234130    1.150310   1.7088   82.47 -0.2275  0.0787  0.3062  1179.4853  0.184499 -383.231903 -383.223717 -383.222773 -383.264426  32.509 -1966.300079 -1979.827291 -1991.682191 -1823.722504
88079    gdb_88080                CC1NC11COC2CC12       3.29813    1.255620    1.161990   2.3875   78.61 -0.2297  0.0742  0.3039  1155.3830  0.171776 -403.109063 -403.100907 -403.099963 -403.141644  32.074 -1901.487812 -1914.145296 -1925.407200 -1765.684197
88080    gdb_88081                CC1OC11CCC2CC12       3.30696    1.241340    1.135130   1.6755   82.22 -0.2503  0.0852  0.3355  1189.8218  0.183354 -387.082053 -387.073804 -387.072860 -387.114623  32.807 -2033.142965 -2046.631271 -2058.486171 -1890.955073
88081    gdb_88082                CC1OC11CCC2NC12       3.38302    1.248260    1.142800   1.1374   78.88 -0.2356  0.0730  0.3086  1165.6436  0.171970 -403.123487 -403.115358 -403.114413 -403.156002  32.007 -1910.539002 -1923.213429 -1934.474705 -1774.693971
88082    gdb_88083                CC1OC11CCC2OC12       3.43394    1.252720    1.147720   0.7261   75.01 -0.2539  0.0766  0.3304  1144.9387  0.159130 -423.007470 -422.999408 -422.998464 -423.040017  31.254 -1850.008229 -1861.836146 -1872.505054 -1720.920842
88083    gdb_88084                CC1OC11CCN2CC12       3.44545    1.241110    1.145350   2.6232   78.60 -0.2340  0.0804  0.3143  1163.1252  0.171620 -403.117080 -403.108981 -403.108037 -403.149535  31.879 -1906.518552 -1919.211804 -1930.473708 -1770.635870
88084    gdb_88085                CC1OC11COC2CC12       3.41116    1.261450    1.154500   2.1986   74.84 -0.2314  0.0803  0.3117  1139.9477  0.158832 -422.994569 -422.986453 -422.985509 -423.027183  31.456 -1841.912735 -1853.706767 -1864.375675 -1712.867392
88085    gdb_88086                CN1CC11CCC2NC12       3.21633    1.290590    1.201190   1.6052   82.86 -0.2197  0.0784  0.2981  1150.1888  0.184471 -383.225769 -383.217651 -383.216707 -383.258110  32.443 -1962.450939 -1976.020821 -1987.875721 -1819.759157
88086    gdb_88087                CN1CC11CCC2OC12       3.26961    1.293740    1.205660   2.5258   78.94 -0.2255  0.0882  0.3137  1130.4053  0.171540 -403.110353 -403.102270 -403.101326 -403.142779  31.754 -1902.297299 -1915.000591 -1926.262495 -1766.396419
88087    gdb_88088                CN1CC11COC2CC12       3.21845    1.311680    1.218950   0.7291   78.73 -0.2284  0.0819  0.3103  1121.4460  0.171389 -403.096285 -403.088193 -403.087249 -403.128713  31.881 -1893.469502 -1906.167147 -1917.429051 -1757.569878
88088    gdb_88089                OC1CC11CCC2CC12       3.12749    1.258490    1.169470   1.2682   82.26 -0.2402  0.0833  0.3235  1161.5053  0.183953 -387.072432 -387.064305 -387.063361 -387.104775  32.976 -2027.105701 -2040.670563 -2052.525463 -1884.775365
88089    gdb_88090                OC1CC11CCC2CN12       3.18496    1.302070    1.202610   2.0491   78.45 -0.2278  0.0698  0.2977  1119.5627  0.172212 -403.110562 -403.102615 -403.101670 -403.142723  32.050 -1902.428448 -1915.217081 -1926.478358 -1766.361279
88090    gdb_88091                OC1CC11CCC2NC12       3.21367    1.255890    1.167130   1.9655   78.61 -0.2268  0.0768  0.3036  1141.3465  0.172702 -403.115049 -403.107064 -403.106120 -403.147338  32.088 -1905.244081 -1918.008869 -1929.270773 -1769.257233
88091    gdb_88092                OC1CC11CCC2OC12       3.24320    1.252910    1.167010   2.8868   74.72 -0.2366  0.0691  0.3057  1125.7330  0.159105 -422.997026 -422.988610 -422.987666 -423.030846  31.816 -1843.454525 -1855.060304 -1865.729212 -1715.165957
88092    gdb_88093                OC1CC11CCN2CC12       3.25419    1.257150    1.180010   2.0229   78.64 -0.2239  0.0765  0.3004  1135.0132  0.172236 -403.108383 -403.100376 -403.099432 -403.140688  32.060 -1901.061106 -1913.812089 -1925.073993 -1765.084298
88093    gdb_88094                OC1CC11COC2CC12       3.21568    1.286890    1.196990   2.5133   74.94 -0.2242  0.0755  0.2997  1108.2090  0.159599 -422.986436 -422.978463 -422.977519 -423.018817  31.579 -1836.809204 -1848.692970 -1859.361878 -1707.617651
88094    gdb_88095                OC1CC11OCC2CC12       3.23726    1.330090    1.246380   2.9490   75.31 -0.2327  0.0745  0.3072  1085.9776  0.159684 -422.994024 -422.986114 -422.985170 -423.026223  31.522 -1841.570743 -1853.494041 -1864.162949 -1712.264983
88095    gdb_88096                OC1CC11OCC2NC12       3.26236    1.347810    1.251200   4.0088   72.23 -0.2310  0.0645  0.2955  1063.9685  0.148166 -439.032245 -439.024438 -439.023494 -439.064473  30.712 -1716.950593 -1728.049344 -1738.125256 -1594.040405
88096    gdb_88097                OC1CC11OCC2OC12       3.31488    1.352330    1.254780   3.1656   68.39 -0.2428  0.0738  0.3166  1044.2251  0.135347 -458.915616 -458.907886 -458.906941 -458.947832  29.959 -1656.035784 -1666.294301 -1675.776590 -1539.855630
88097    gdb_88098                 CC1=CCCC11CC1O       2.33961    1.528610    1.161060   1.4600   85.86 -0.2101  0.0355  0.2456  1160.9166  0.182370 -387.092488 -387.083521 -387.082577 -387.125736  34.940 -2039.691022 -2052.728776 -2064.583676 -1897.928581
88098    gdb_88099                 CC1=CCOC11CC1O       2.45477    1.574580    1.158730   1.2781   79.56 -0.2057  0.0252  0.2309  1115.4954  0.157802 -423.012199 -423.003351 -423.002407 -423.045545  33.670 -1852.975719 -1864.310414 -1874.979322 -1724.389712
88099    gdb_88100                 CC1CC11CCC=C1C       2.33514    1.449150    1.057850   0.2604   93.01 -0.2095  0.0356  0.2450  1261.7860  0.205865 -351.170614 -351.161255 -351.160311 -351.204380  36.250 -2225.049023 -2239.618527 -2252.659419 -2070.496693
88100    gdb_88101                 CC1CC11OCC=C1C       2.36175    1.539920    1.110710   1.5387   86.72 -0.2036  0.0243  0.2279  1192.7839  0.181300 -387.091595 -387.082320 -387.081375 -387.125545  34.942 -2039.130656 -2051.975138 -2063.829410 -1897.808727
88101    gdb_88102                 CC1NC11CCC=C1C       2.39306    1.458780    1.053500   1.5048   89.81 -0.2156  0.0249  0.2406  1242.7172  0.194463 -367.216848 -367.207535 -367.206591 -367.250813  35.475 -2105.457102 -2119.166291 -2131.614188 -1957.407021
88102    gdb_88103                 CC1OC11CCC=C1C       2.42016    1.480950    1.053450   1.7000   85.85 -0.2283  0.0208  0.2492  1224.3836  0.181589 -387.103541 -387.094229 -387.093285 -387.138035  34.826 -2046.626879 -2059.448142 -2071.303043 -1905.646314
88103    gdb_88104                 CC1CC11CC=CCO1       3.34697    1.266750    1.072410   1.0186   84.13 -0.2390  0.0261  0.2651  1208.0396  0.182937 -387.086287 -387.077788 -387.076844 -387.119055  33.459 -2035.799838 -2049.131267 -2060.986167 -1893.736193
88104    gdb_88105                 CC1CC11CCC=CC1       3.21367    1.196940    1.029820   0.2296   91.02 -0.2345  0.0341  0.2686  1278.4652  0.207343 -351.167561 -351.158824 -351.157880 -351.200552  34.802 -2223.133238 -2238.093052 -2251.133944 -2068.094589
88105    gdb_88106                 CC1CC11CCN=CO1       3.47480    1.234650    1.076920   2.3472   80.17 -0.2369  0.0297  0.2667  1191.1489  0.172041 -403.155013 -403.146684 -403.145739 -403.187824  32.260 -1930.321850 -1942.870775 -1954.132052 -1794.662562
88106    gdb_88107                 CC1CC11COC=NC1       2.74840    1.416400    1.209740   2.2089   79.27 -0.2427  0.0296  0.2722  1119.7791  0.172558 -403.151496 -403.143187 -403.142243 -403.184325  31.986 -1928.114901 -1940.676377 -1951.938281 -1792.466908
88107    gdb_88108                 CC1NC11COC=NC1       3.53415    1.246690    1.069500   2.3113   76.18 -0.2442  0.0260  0.2703  1168.8819  0.161103 -419.194944 -419.186701 -419.185756 -419.227786  31.239 -1806.774741 -1818.488452 -1829.156732 -1677.512280
88108    gdb_88109                 CC1OC11CCC=CC1       3.38630    1.228300    1.043430   1.7063   84.04 -0.2385  0.0296  0.2681  1230.1085  0.183003 -387.098634 -387.090034 -387.089090 -387.131708  33.444 -2043.547692 -2056.815742 -2068.670642 -1901.676065
88109    gdb_88110                 CC1OC11COC=NC1       3.61326    1.257850    1.071400   3.1814   72.66 -0.2467  0.0241  0.2709  1150.9486  0.148076 -439.078391 -439.070178 -439.069234 -439.111280  30.688 -1745.907623 -1756.751606 -1766.827518 -1623.412219
88110    gdb_88111                 CN1CC11COC=NC1       2.85410    1.464270    1.247980   2.7784   76.24 -0.2279  0.0265  0.2544  1075.5431  0.160570 -419.183124 -419.174949 -419.174005 -419.215837  31.141 -1799.357585 -1811.113966 -1821.782874 -1670.014175
88111    gdb_88112                 OC1CC11CC=CCO1       3.39031    1.291400    1.087880   1.6973   76.84 -0.2379  0.0265  0.2644  1145.6617  0.159281 -423.008175 -422.999974 -422.999030 -423.040667  32.252 -1850.450622 -1862.191316 -1872.860224 -1721.328723
88112    gdb_88113                 OC1CC11CCC=CC1       3.24629    1.224580    1.048460   1.2703   83.71 -0.2350  0.0334  0.2684  1211.6924  0.183796 -387.090318 -387.081931 -387.080987 -387.122933  33.521 -2038.329327 -2051.731037 -2063.585937 -1896.169673
88113    gdb_88114                 OC1CC11CCN=CO1       3.51953    1.260380    1.093630   2.8890   72.91 -0.2395  0.0282  0.2677  1127.6712  0.148428 -439.076237 -439.068235 -439.067291 -439.108703  31.007 -1744.555969 -1755.532356 -1765.608268 -1621.795128
88114    gdb_88115                 OC1CC11COC=NC1       2.86212    1.433570    1.210920   3.2051   72.51 -0.2415  0.0315  0.2730  1069.9066  0.148931 -439.074359 -439.066345 -439.065401 -439.106883  30.755 -1743.377507 -1754.346364 -1764.422276 -1620.653062
88115    gdb_88116                 CC1CC11CCCC1=O       2.52374    1.421460    1.083120   2.8455   83.61 -0.2334 -0.0105  0.2229  1205.1499  0.183098 -387.126778 -387.118030 -387.117086 -387.160150  33.686 -2061.208305 -2074.383484 -2086.238384 -1919.523676
88116    gdb_88117                 CC1CC11CCNC1=O       2.58730    1.443220    1.093750   3.5710   80.12 -0.2372  0.0345  0.2718  1174.4459  0.172567 -403.194926 -403.186256 -403.185311 -403.228257  32.920 -1955.367617 -1967.702562 -1978.963838 -1820.034634
88117    gdb_88118                 CC1CC11CCOC1=N       2.64624    1.428280    1.099350   2.9496   80.72 -0.2479  0.0298  0.2777  1172.3416  0.172224 -403.167830 -403.159292 -403.158348 -403.200994  32.627 -1938.364633 -1950.782409 -1962.044313 -1802.926856
88118    gdb_88119                 CC1CC11CCOC1=O       2.65789    1.437290    1.104050   4.3515   75.76 -0.2623  0.0151  0.2775  1151.9494  0.160118 -423.071025 -423.062592 -423.061648 -423.104249  31.629 -1889.889563 -1901.484674 -1912.153582 -1761.227000
88119    gdb_88120                 CC1CC11COCC1=O       2.57771    1.438340    1.093430   2.3235   76.66 -0.2400 -0.0217  0.2183  1159.1973  0.158902 -423.039772 -423.031154 -423.030210 -423.073200  32.139 -1870.278024 -1881.757046 -1892.425954 -1741.743473
88120    gdb_88121                 CC1CC11OCCC1=O       2.48353    1.548000    1.153850   1.9673   77.28 -0.2340 -0.0208  0.2133  1125.2072  0.158519 -423.044092 -423.035483 -423.034539 -423.077425  32.415 -1872.988863 -1884.473533 -1895.142441 -1744.394699
88121    gdb_88122                 CC1CC11OCOC1=N       2.61029    1.547040    1.167440   1.8705   74.01 -0.2473  0.0192  0.2664  1097.3295  0.147717 -439.088805 -439.080452 -439.079508 -439.121848  31.261 -1752.442502 -1763.198634 -1773.274546 -1630.043734
88122    gdb_88123                 CC1CC11OCOC1=O       2.63119    1.545000    1.168580   3.0864   69.29 -0.2551  0.0022  0.2573  1080.0628  0.135531 -458.990617 -458.982364 -458.981420 -459.023692  30.301 -1703.099587 -1713.029917 -1722.512833 -1587.458463
88123    gdb_88124                 CC1NC11CCCC1=O       2.47445    1.492010    1.104890   2.4456   80.42 -0.2427 -0.0235  0.2192  1168.1592  0.171850 -403.171474 -403.162903 -403.161958 -403.204634  32.799 -1940.651276 -1953.048344 -1964.309620 -1805.210989
88124    gdb_88125                 CC1NC11CCNC1=O       2.55688    1.494990    1.110450   3.4989   76.81 -0.2444  0.0239  0.2682  1143.2052  0.161413 -419.240612 -419.232126 -419.231182 -419.273727  32.033 -1835.431822 -1846.993048 -1857.661956 -1706.340671
88125    gdb_88126                 CC1NC11CCOC1=N       2.59705    1.490980    1.117560   2.5626   77.42 -0.2432  0.0182  0.2615  1139.1460  0.160995 -419.213768 -419.205405 -419.204461 -419.246744  31.761 -1818.586970 -1830.225380 -1840.894288 -1689.408595
88126    gdb_88127                 CC1NC11CCOC1=O       2.62160    1.491730    1.121810   3.5509   72.55 -0.2605  0.0025  0.2630  1120.1272  0.148938 -439.115587 -439.107367 -439.106422 -439.148532  30.714 -1769.248448 -1780.088038 -1790.163323 -1646.788184
88127    gdb_88128                 CC1NC11CNCC1=O       2.62031    1.440600    1.088620   1.1341   76.65 -0.2226 -0.0302  0.1924  1158.3790  0.160682 -419.204316 -419.195777 -419.194833 -419.237599  32.110 -1812.655755 -1824.183723 -1834.852631 -1683.670025
88128    gdb_88129                 CC1NC11COCC1=O       2.54909    1.500380    1.111020   1.1567   73.74 -0.2466 -0.0349  0.2117  1126.3672  0.147739 -439.083592 -439.075211 -439.074267 -439.116671  31.202 -1749.171297 -1759.909859 -1769.985771 -1626.795120
88129    gdb_88130                 CC1OC11CCCC1=O       2.65663    1.424810    1.073940   3.4963   76.28 -0.2366 -0.0330  0.2036  1174.7835  0.158547 -423.047260 -423.038649 -423.037705 -423.080699  32.396 -1874.976812 -1886.460226 -1897.129134 -1746.449163
88130    gdb_88131                 CC1OC11CCNC1=O       2.72085    1.448380    1.083700   4.2224   73.00 -0.2374  0.0131  0.2505  1144.1996  0.148142 -439.117353 -439.108830 -439.107886 -439.150736  31.590 -1770.356629 -1781.006084 -1791.081996 -1648.171214
88131    gdb_88132                 CC1OC11CCOC1=N       2.79305    1.435040    1.091560   3.3099   73.68 -0.2562  0.0060  0.2622  1140.2988  0.147675 -439.090551 -439.082139 -439.081195 -439.123789  31.335 -1753.538132 -1764.257241 -1774.333153 -1631.261729
88132    gdb_88133                 CC1OC11CCOC1=O       2.80111    1.441400    1.093570   4.5922   68.70 -0.2596 -0.0096  0.2500  1121.9192  0.135633 -458.991650 -458.983373 -458.982429 -459.024894  30.314 -1703.747803 -1713.663073 -1723.145989 -1588.212729
88133    gdb_88134                 CC1OC11CNCC1=O       2.69471    1.429910    1.079680   2.3506   72.48 -0.2221 -0.0386  0.1835  1149.4843  0.147392 -439.081004 -439.072472 -439.071528 -439.114412  31.686 -1747.547304 -1758.191112 -1768.267024 -1625.377577
88134    gdb_88135                 CC1OC11COCC1=O       2.63045    1.473170    1.097250   2.3546   69.57 -0.2418 -0.0421  0.1996  1121.3748  0.134469 -458.959119 -458.950717 -458.949773 -458.992399  30.782 -1683.334308 -1693.171139 -1702.654055 -1567.821824
88135    gdb_88136                 CN1CC11CCCC1=O       2.56559    1.472560    1.109890   3.8462   80.46 -0.2229 -0.0184  0.2045  1165.0062  0.171039 -403.152446 -403.143829 -403.142885 -403.185726  32.865 -1928.711035 -1941.079237 -1952.341141 -1793.346048
88136    gdb_88137                 CN1CC11CCNC1=O       2.51480    1.552540    1.146130   4.5550   77.01 -0.2242  0.0257  0.2500  1120.8302  0.160579 -419.220742 -419.212275 -419.211331 -419.253837  32.060 -1822.963218 -1834.536367 -1845.205275 -1693.859517
88137    gdb_88138                 CN1CC11CCOC1=N       2.55766    1.551960    1.156450   3.8253   77.79 -0.2347  0.0195  0.2542  1114.9902  0.160198 -419.193906 -419.185583 -419.184639 -419.226822  31.735 -1806.123387 -1817.786896 -1828.455804 -1676.907361
88138    gdb_88139                 CN1CC11CCOC1=O       2.58444    1.546540    1.156540   5.1986   72.70 -0.2413  0.0041  0.2454  1098.6327  0.148115 -439.096331 -439.088118 -439.087174 -439.129284  30.753 -1757.165135 -1768.009118 -1778.085030 -1634.709891
88139    gdb_88140                 CN1CC11CNCC1=O       2.59148    1.481370    1.118070   3.2386   76.67 -0.2147 -0.0232  0.1915  1138.8663  0.159896 -419.186326 -419.177785 -419.176841 -419.219576  32.167 -1801.366868 -1812.893581 -1823.562489 -1672.360431
88140    gdb_88141                 CN1CC11COCC1=O       2.52041    1.552290    1.144520   2.9404   73.75 -0.2325 -0.0320  0.2005  1105.5016  0.146909 -439.064751 -439.056370 -439.055426 -439.097900  31.250 -1737.348400 -1748.086962 -1758.162874 -1615.016148
88141    gdb_88142                 OC1CC11CCCC1=O       2.44500    1.518690    1.123070   2.4046   76.43 -0.2354 -0.0127  0.2227  1129.3059  0.159267 -423.049028 -423.040493 -423.039549 -423.082191  32.588 -1876.086248 -1887.617353 -1898.286261 -1747.385407
88142    gdb_88143                 OC1CC11CCNC1=O       2.51001    1.529360    1.131550   2.7624   72.91 -0.2391  0.0322  0.2713  1102.3014  0.148945 -439.117228 -439.108858 -439.107913 -439.150206  31.713 -1770.278190 -1781.023654 -1791.098939 -1647.838634
88143    gdb_88144                 OC1CC11CCOC1=N       2.55161    1.528680    1.139820   2.4646   73.57 -0.2503  0.0278  0.2781  1097.3521  0.148575 -439.090583 -439.082324 -439.081380 -439.123450  31.433 -1753.558213 -1764.373330 -1774.449242 -1631.049003
88144    gdb_88145                 OC1CC11CCOC1=O       2.57483    1.527420    1.141990   4.1136   68.63 -0.2637  0.0127  0.2764  1079.4293  0.136434 -458.993052 -458.984902 -458.983958 -459.025951  30.444 -1704.627571 -1714.622534 -1724.105450 -1588.876006
88145    gdb_88146                 OC1CC11COCC1=O       2.59980    1.473030    1.108370   2.4510   69.46 -0.2418 -0.0252  0.2166  1100.2967  0.135171 -458.960780 -458.952414 -458.951470 -458.994010  30.967 -1684.376601 -1694.236022 -1703.718938 -1568.832741
88146    gdb_88147                 OC1CC11NCCC1=O       2.62897    1.476200    1.112500   2.6688   73.49 -0.2154 -0.0168  0.1986  1116.6581  0.147617 -439.082262 -439.073889 -439.072944 -439.115233  32.085 -1748.336710 -1759.080292 -1769.155576 -1625.892762
88147    gdb_88148                 OC1CC11OCCC1=O       2.51368    1.604000    1.171410   2.6845   70.09 -0.2358 -0.0268  0.2090  1062.2550  0.135092 -458.964935 -458.956789 -458.955845 -458.997750  30.955 -1686.983900 -1696.981374 -1706.464290 -1571.179625
88148    gdb_88149                 OC1CC11OCOC1=N       2.65693    1.589550    1.180730   2.2898   66.73 -0.2453  0.0115  0.2568  1037.7332  0.124129 -475.008216 -475.000241 -474.999297 -475.040860  29.948 -1565.538946 -1574.754543 -1583.644463 -1456.004740
88149    gdb_88150                 OC1CC11OCOC1=O       2.67401    1.586240    1.181630   2.8211   62.11 -0.2547 -0.0062  0.2485  1020.9199  0.111877 -494.909472 -494.901577 -494.900633 -494.942177  29.023 -1515.847136 -1524.224381 -1532.521305 -1413.088772
88150    gdb_88151                  CC1CC11CCCC1C       2.22516    1.401520    1.071740   0.1551   92.44 -0.2517  0.0856  0.3373  1296.0665  0.229927 -352.369769 -352.360280 -352.359336 -352.403981  37.403 -2349.677958 -2365.942991 -2380.169875 -2182.034536
88151    gdb_88152                  CC1CC11CCCC1O       2.25696    1.438760    1.100610   1.3539   85.68 -0.2462  0.0710  0.3172  1236.6109  0.206262 -388.295545 -388.286163 -388.285219 -388.329893  36.323 -2166.768497 -2181.322940 -2194.363832 -2012.325354
88152    gdb_88153                  CC1CC11CCOC1C       2.38074    1.385610    1.093890   1.2992   85.55 -0.2447  0.0906  0.3353  1244.5264  0.205937 -388.292794 -388.283495 -388.282551 -388.327038  35.826 -2165.042219 -2179.648746 -2192.689638 -2010.533816
88153    gdb_88154                  CC1CC11COCC1C       2.26650    1.424100    1.091270   1.5864   85.15 -0.2440  0.0808  0.3248  1243.6242  0.206059 -388.287870 -388.278542 -388.277598 -388.322156  35.775 -2161.952365 -2176.540694 -2189.581586 -2007.470317
88154    gdb_88155                  CC1CC11COCC1O       2.32522    1.443690    1.115200   1.2895   78.46 -0.2455  0.0614  0.3069  1188.9166  0.182356 -424.211925 -424.202712 -424.201767 -424.246510  34.684 -1977.962961 -1990.845721 -2002.699994 -1836.783476
88155    gdb_88156                  CC1CC11OCCC1C       2.17562    1.540670    1.156240   1.5747   85.70 -0.2198  0.0833  0.3031  1209.9863  0.205615 -388.292823 -388.283355 -388.282411 -388.327092  36.101 -2165.060417 -2179.560895 -2192.601787 -2010.567701
88156    gdb_88157                  CC1CC11OCCC1O       2.52264    1.413230    1.211990   2.3513   79.22 -0.2233  0.0676  0.2909  1154.9170  0.182139 -424.217155 -424.208066 -424.207122 -424.251238  34.718 -1981.244833 -1994.205404 -2006.060304 -1839.750339
88157    gdb_88158                  CC1CC11OCOC1C       2.36668    1.514300    1.192180   1.2864   78.38 -0.2428  0.0819  0.3247  1152.5744  0.181716 -424.218482 -424.209293 -424.208349 -424.252612  34.425 -1982.077538 -1994.975358 -2006.830258 -1840.612536
88158    gdb_88159                  CC1CCCC11CC1O       2.25978    1.445420    1.140070   1.1333   85.38 -0.2513  0.0785  0.3298  1212.2608  0.206353 -388.293497 -388.284330 -388.283386 -388.327397  36.150 -2165.483358 -2180.172716 -2193.213608 -2010.759092
88159    gdb_88160                  CC1CCOC11CC1O       2.35444    1.394940    1.274720   0.8847   78.38 -0.2239  0.0791  0.3030  1144.5418  0.181904 -424.214434 -424.205189 -424.204245 -424.248624  34.919 -1979.537381 -1992.400061 -2004.254961 -1838.110030
88160    gdb_88161                  CC1COCC11CC1O       2.41798    1.355890    1.225190   2.4548   78.16 -0.2407  0.0749  0.3155  1155.6445  0.182346 -424.211177 -424.202075 -424.201131 -424.245064  34.569 -1977.493585 -1990.445998 -2002.300898 -1835.876098
88161    gdb_88162                  CC1COCC11CN1C       2.46700    1.370240    1.208950   2.0186   82.02 -0.2293  0.0817  0.3110  1178.9331  0.194254 -404.321531 -404.312402 -404.311458 -404.355488  34.789 -2034.470774 -2048.294798 -2060.742694 -1886.159650
88162    gdb_88163                  CC1NC11CCCC1O       2.30617    1.431040    1.084700   1.8246   81.78 -0.2327  0.0716  0.3043  1223.9633  0.195324 -404.342399 -404.333312 -404.332368 -404.376218  35.294 -2047.565632 -2061.416011 -2073.863907 -1899.167911
88163    gdb_88164                  CC1NC11CCOC1C       2.46447    1.378720    1.083480   0.8908   82.16 -0.2401  0.0746  0.3147  1229.0261  0.194569 -404.338073 -404.328881 -404.327937 -404.372322  35.049 -2044.851028 -2058.635518 -2071.083414 -1896.723136
88164    gdb_88165                  CC1NC11COCC1C       2.61742    1.302040    1.139170   2.2187   81.65 -0.2417  0.0713  0.3130  1214.0604  0.194581 -404.333299 -404.324069 -404.323124 -404.367279  35.016 -2041.855300 -2055.615945 -2068.063214 -1893.558608
88165    gdb_88166                  CC1NC11COCC1O       2.65328    1.328360    1.156640   0.6410   74.74 -0.2387  0.0730  0.3117  1162.9766  0.171380 -440.258869 -440.250041 -440.249097 -440.292505  33.548 -1858.816572 -1871.051743 -1882.313647 -1723.418956
88166    gdb_88167                  CC1OC11CCCC1C       2.33160    1.410440    1.056710   1.7199   85.28 -0.2485  0.0785  0.3270  1264.9839  0.205699 -388.302356 -388.293031 -388.292087 -388.336498  36.022 -2171.042461 -2185.632672 -2198.673564 -2016.470051
88167    gdb_88168                  CC1OC11CCCC1O       2.40673    1.422200    1.077300   1.9649   78.44 -0.2449  0.0616  0.3066  1211.4940  0.181995 -424.226470 -424.217294 -424.216349 -424.260423  34.954 -1987.090080 -1999.996057 -2011.850330 -1845.514009
88168    gdb_88169                  CC1OC11CCOC1C       2.67788    1.310080    1.114300   2.4867   77.79 -0.2442  0.0760  0.3203  1206.1182  0.181589 -424.221714 -424.212513 -424.211568 -424.255988  34.531 -1984.105647 -1996.995937 -2008.850209 -1842.731007
88169    gdb_88170                  CC1OC11COCC1C       2.67068    1.309720    1.131670   1.7077   77.97 -0.2518  0.0833  0.3351  1199.7777  0.181664 -424.219230 -424.210057 -424.209112 -424.253158  34.417 -1982.546915 -1995.454775 -2007.309047 -1840.955156
88170    gdb_88171                  CC1OC11COCC1O       2.46054    1.437320    1.093830   1.6973   71.22 -0.2420  0.0531  0.2951  1162.0749  0.158095 -460.141137 -460.132164 -460.131220 -460.174978  33.308 -1797.209621 -1808.465250 -1819.134158 -1668.678208
88171    gdb_88172                  CC1OCCC11CC1O       2.52233    1.450040    1.127160   2.7030   78.38 -0.2356  0.0716  0.3072  1160.1630  0.182405 -424.214171 -424.205180 -424.204236 -424.248088  34.593 -1979.372346 -1992.394413 -2004.249313 -1837.773686
88172    gdb_88173                  CC1OCCC11CN1C       2.48231    1.388810    1.194230   1.3030   82.16 -0.2266  0.0795  0.3062  1181.4738  0.194205 -404.324161 -404.315027 -404.314083 -404.359068  34.887 -2036.121123 -2049.942009 -2062.389905 -1888.406132
88173    gdb_88174                  CC1OCOC11CC1O       2.38079    1.482000    1.232410   2.1345   71.50 -0.2424  0.0711  0.3136  1104.2069  0.158248 -460.140576 -460.131789 -460.130845 -460.174452  33.108 -1796.857589 -1808.229934 -1818.898842 -1668.348138
88174    gdb_88175                  CN1CC11CCCC1O       2.28563    1.533320    1.165700   2.9310   82.11 -0.2354  0.0801  0.3155  1171.1810  0.195317 -404.335366 -404.326587 -404.325642 -404.368730  34.548 -2043.152361 -2057.196013 -2069.643281 -1894.469124
88175    gdb_88176                  CN1CC11COCC1O       2.31650    1.568970    1.194370   2.7851   75.10 -0.2428  0.0776  0.3204  1116.6584  0.171267 -440.250984 -440.242362 -440.241418 -440.284395  32.962 -1853.868664 -1866.233101 -1877.495005 -1718.329858
88176    gdb_88177                  OC1CC11CCCC1O       2.26675    1.464390    1.112150   0.9329   78.10 -0.2518  0.0778  0.3296  1180.9529  0.183035 -424.219490 -424.210544 -424.209600 -424.253265  34.879 -1982.710067 -1995.760372 -2007.615272 -1841.022300
88177    gdb_88178                  OC1CC11COCC1O       2.57467    1.382800    1.188950   2.2822   71.22 -0.2457  0.0741  0.3197  1115.7246  0.159225 -460.137880 -460.129247 -460.128303 -460.171259  33.051 -1795.165825 -1806.634807 -1817.303715 -1666.344502
88178    gdb_88179                  OC1CC11OCCC1O       2.45206    1.497930    1.221860   2.1449   71.18 -0.2334  0.0580  0.2914  1091.5300  0.158945 -460.139815 -460.131224 -460.130280 -460.173219  33.188 -1796.380054 -1807.875392 -1818.544300 -1667.574420
88179    gdb_88180                 CC1CC11CCCC=C1       3.18797    1.163040    1.017580   0.3328   93.41 -0.2178  0.0320  0.2498  1303.2190  0.207439 -351.170597 -351.161840 -351.160896 -351.203716  34.865 -2225.038355 -2239.985619 -2253.026511 -2070.080027
88180    gdb_88181                 CC1CC11CCOC=N1       3.45249    1.205460    1.061200   1.9667   81.51 -0.2281  0.0272  0.2553  1205.1451  0.172363 -403.156886 -403.148598 -403.147654 -403.189641  32.166 -1931.497175 -1944.071828 -1955.333732 -1795.802746
88181    gdb_88182                 CC1CC11COCC=C1       3.30530    1.195130    1.044090   1.3062   86.45 -0.2266  0.0236  0.2502  1242.7768  0.183400 -387.084682 -387.076168 -387.075224 -387.117596  33.296 -2034.792686 -2048.114702 -2059.969602 -1892.820658
88182    gdb_88183                 CC1CC11OCCC=C1       3.28045    1.248080    1.088500   0.8802   87.03 -0.2185  0.0236  0.2421  1215.8131  0.183201 -387.090030 -387.081540 -387.080596 -387.122864  33.442 -2038.148604 -2051.485681 -2063.340581 -1896.126375
88183    gdb_88184                 CC1NC11CCCC=C1       3.32182    1.169330    1.013790   1.2006   90.52 -0.2199  0.0188  0.2387  1282.2915  0.196175 -367.216916 -367.208308 -367.207364 -367.249943  34.018 -2105.499773 -2119.651356 -2132.099252 -1956.861089
88184    gdb_88185                 CC1NC11COCC=C1       3.42387    1.201270    1.040420   2.4283   83.60 -0.2254  0.0103  0.2358  1222.9891  0.172089 -403.129863 -403.121506 -403.120561 -403.162662  32.450 -1914.539999 -1927.071354 -1938.332630 -1778.873181
88185    gdb_88186                 CC1OC11CCCC=C1       3.40085    1.175900    1.012380   1.8690   86.16 -0.2382  0.0128  0.2510  1265.1543  0.183278 -387.100755 -387.092203 -387.091259 -387.133811  33.397 -2044.878639 -2058.176809 -2070.031709 -1902.995716
88186    gdb_88187                 CC1OC11COCC=C1       3.50378    1.210180    1.039330   2.6089   79.17 -0.2420  0.0040  0.2460  1205.1531  0.159119 -423.013134 -423.004807 -423.003863 -423.046011  31.849 -1853.562440 -1865.224067 -1875.892975 -1724.682131
88187    gdb_88188                 CN1CC11COCC=C1       3.39694    1.230210    1.074520   0.5100   83.01 -0.2224  0.0170  0.2393  1197.7086  0.171553 -403.116197 -403.107867 -403.106923 -403.148885  32.384 -1905.964461 -1918.512759 -1929.774663 -1770.227989
88188    gdb_88189                 OC1CC11CCCC=C1       3.24912    1.185730    1.030720   1.2243   86.00 -0.2206  0.0288  0.2494  1239.8399  0.183812 -387.092753 -387.084307 -387.083363 -387.125552  33.641 -2039.857311 -2053.221998 -2065.076898 -1897.813119
88189    gdb_88190                 OC1CC11CCOC=N1       3.51288    1.232240    1.076830   2.0748   74.13 -0.2309  0.0250  0.2558  1141.1899  0.148713 -439.079320 -439.071325 -439.070381 -439.111797  30.958 -1746.490579 -1757.471359 -1767.547271 -1623.736641
88190    gdb_88191                 OC1CC11COCC=C1       3.36102    1.222520    1.060910   1.8654   79.12 -0.2288  0.0204  0.2493  1178.2920  0.159780 -423.006911 -422.998715 -422.997771 -423.039508  32.049 -1849.657451 -1861.401282 -1872.070190 -1720.601440
88191    gdb_88192                 OC1CC11OCCC=C1       3.30428    1.280600    1.106970   2.6030   79.21 -0.2257  0.0160  0.2417  1150.7524  0.159656 -423.011764 -423.003621 -423.002677 -423.044274  32.151 -1852.702752 -1864.479841 -1875.148749 -1723.592148
88192    gdb_88193                  CC1CC11CCCCC1       3.08400    1.146800    0.986550   0.0954   92.87 -0.2515  0.0840  0.3355  1351.5652  0.231250 -352.376849 -352.367848 -352.366904 -352.409999  36.273 -2354.120721 -2370.691979 -2384.918863 -2185.810885
88193    gdb_88194                  CC1CC11CCCCO1       3.19900    1.202590    1.033260   1.1345   86.15 -0.2361  0.0879  0.3240  1279.1861  0.207066 -388.296923 -388.288178 -388.287234 -388.329853  34.880 -2167.633204 -2182.587371 -2195.628263 -2012.300254
88194    gdb_88195                  CC1CC11CCCOC1       3.21794    1.165640    1.008280   1.3804   86.00 -0.2410  0.0836  0.3247  1293.6222  0.207332 -388.293408 -388.284645 -388.283700 -388.326453  34.658 -2165.427510 -2180.370382 -2193.410646 -2010.166723
88195    gdb_88196                  CC1CC11CCOCC1       3.25676    1.148190    0.998080   1.3168   85.88 -0.2359  0.0861  0.3220  1297.5425  0.207330 -388.293799 -388.285054 -388.284110 -388.326810  34.675 -2165.672866 -2180.627033 -2193.667925 -2010.390744
88196    gdb_88197                  CC1CC11CCOCO1       3.38993    1.204180    1.046410   1.7857   78.67 -0.2477  0.0888  0.3366  1225.9799  0.183483 -424.219491 -424.211067 -424.210123 -424.252212  33.066 -1982.710694 -1996.088559 -2007.943459 -1840.361533
88197    gdb_88198                  CC1CC11COCCO1       3.29323    1.232610    1.057420   0.2704   79.37 -0.2335  0.0917  0.3252  1222.1972  0.183244 -424.210682 -424.202205 -424.201261 -424.243429  33.226 -1977.182968 -1990.527574 -2002.382474 -1834.850121
88198    gdb_88199                  CC1CC11COCOC1       3.32402    1.196970    1.034490   1.9693   78.66 -0.2574  0.0820  0.3394  1234.2719  0.183808 -424.214837 -424.206403 -424.205459 -424.247658  32.818 -1979.790267 -1993.161857 -2005.016757 -1837.503857
88199    gdb_88200                  CC1NC11CCCOC1       3.33201    1.178430    1.013950   1.4661   82.67 -0.2391  0.0780  0.3171  1267.9532  0.196108 -404.338195 -404.329588 -404.328644 -404.371150  33.786 -2044.927584 -2059.079167 -2071.527063 -1895.987696
88200    gdb_88201                  CC1NC11COCOC1       3.44307    1.203090    1.034490   2.6666   75.33 -0.2430  0.0730  0.3161  1214.0617  0.172419 -440.258149 -440.249851 -440.248907 -440.290906  32.004 -1858.364766 -1870.932516 -1882.194420 -1722.415569
88201    gdb_88202                  CC1OC11CCCCC1       3.24931    1.177020    1.001330   1.6397   85.85 -0.2510  0.0830  0.3339  1300.4799  0.207076 -388.308122 -388.299292 -388.298348 -388.341281  34.841 -2174.660677 -2189.561506 -2202.602398 -2019.471427
88202    gdb_88203                  CC1OC11CCCOC1       3.40277    1.186040    1.014010   2.6275   78.99 -0.2407  0.0814  0.3220  1251.1112  0.183124 -424.222188 -424.213603 -424.212659 -424.255210  33.222 -1984.403086 -1997.679922 -2009.534822 -1842.242805
88203    gdb_88204                  CC1OC11CCOCC1       3.45099    1.176180    1.011410   1.7523   78.84 -0.2441  0.0853  0.3294  1247.7831  0.183223 -424.224563 -424.216009 -424.215065 -424.257535  33.216 -1985.893420 -1999.189708 -2011.044608 -1843.701763
88204    gdb_88205                  CC1OC11COCOC1       3.51218    1.213450    1.034830   3.2855   71.61 -0.2500  0.0810  0.3310  1196.2904  0.159373 -460.141724 -460.133421 -460.132477 -460.174592  31.468 -1797.577969 -1809.254029 -1819.922937 -1668.435989
88205    gdb_88206                  CN1CC11CCCOC1       3.27382    1.199830    1.035770   2.0953   82.78 -0.2224  0.0792  0.3016  1249.7631  0.195641 -404.326133 -404.317567 -404.316623 -404.358971  33.692 -2037.358571 -2051.535881 -2063.983778 -1888.345263
88206    gdb_88207                  CN1CC12COCOC2       3.37888    1.232490    1.064040   1.6669   75.38 -0.2298  0.0790  0.3088  1190.4585  0.172041 -440.246325 -440.238051 -440.237107 -440.278995  31.912 -1850.945100 -1863.527910 -1874.789814 -1714.941309
88207    gdb_88208                  OC1CC11CCCCC1       3.11664    1.170690    1.002310   1.2217   85.51 -0.2484  0.0812  0.3296  1284.4089  0.207757 -388.299550 -388.290904 -388.289959 -388.332316  34.973 -2169.281670 -2184.297961 -2197.338225 -2013.845808
88208    gdb_88209                  OC1CC11CCCCO1       3.23538    1.226230    1.048180   1.6309   78.83 -0.2352  0.0804  0.3155  1214.8033  0.183511 -424.218816 -424.210406 -424.209462 -424.251397  33.622 -1982.287126 -1995.673775 -2007.528675 -1839.850113
88209    gdb_88210                  OC1CC11CCCOC1       3.25672    1.188820    1.023670   1.3002   78.71 -0.2421  0.0777  0.3199  1227.7009  0.183899 -424.215494 -424.207097 -424.206153 -424.248136  33.328 -1980.202541 -1993.597348 -2005.452248 -1837.803806
88210    gdb_88211                  OC1CC11CCOCC1       3.29557    1.172180    1.014010   2.3654   78.58 -0.2374  0.0782  0.3156  1230.7905  0.183867 -424.216170 -424.207788 -424.206844 -424.248783  33.355 -1980.626737 -1994.030957 -2005.885857 -1838.209804
88211    gdb_88212                  OC1CC11CCOCO1       3.43236    1.227990    1.061430   2.5791   71.44 -0.2470  0.0746  0.3216  1162.0101  0.159879 -460.141045 -460.132949 -460.132004 -460.173434  31.823 -1797.151891 -1808.957845 -1819.626125 -1667.709334
88212    gdb_88213                  OC1CC11COCCO1       3.32799    1.259820    1.074610   1.4717   72.11 -0.2339  0.0730  0.3068  1157.5733  0.159609 -460.132501 -460.124335 -460.123390 -460.164950  31.994 -1791.790454 -1803.552482 -1814.220763 -1662.385548
88213    gdb_88214                  OC1CC11COCOC1       3.38087    1.212230    1.042820   2.4355   71.28 -0.2576  0.0649  0.3224  1173.6622  0.160315 -460.136340 -460.128266 -460.127322 -460.168836  31.448 -1794.199461 -1806.019220 -1816.688128 -1664.824048
88214    gdb_88215                CC(=O)C#CC1CC1O       3.77403    0.745150    0.670770   3.7702   83.42 -0.2524 -0.0514  0.2010  1677.0058  0.132508 -421.799050 -421.789054 -421.788110 -421.835704  34.563 -1719.565423 -1728.402632 -1737.885548 -1606.426178
88215    gdb_88216                CC1CC1C#CC(C)=O       3.64506    0.716640    0.653040   3.6529   90.81 -0.2484 -0.0415  0.2069  1771.8293  0.156558 -385.878032 -385.867844 -385.866900 -385.914766  35.624 -1905.460571 -1915.955032 -1926.623940 -1779.256589
88216    gdb_88217                CC1CC1C#CC(N)=O       3.73259    0.723220    0.657710   3.7934   86.10 -0.2465 -0.0150  0.2315  1722.8254  0.146193 -401.947467 -401.937399 -401.936455 -401.984000  35.401 -1800.427487 -1810.108069 -1820.183981 -1680.474750
88217    gdb_88218                CC1NC1C#CC(C)=O       3.63351    0.703770    0.657290   3.7762   86.58 -0.2535 -0.0482  0.2052  1747.3271  0.145067 -401.915916 -401.905847 -401.904903 -401.952804  34.790 -1780.628951 -1790.308905 -1800.384817 -1660.898979
88218    gdb_88219                CC1NC1C#CC(N)=O       3.80965    0.691310    0.661660   3.6550   81.97 -0.2513 -0.0221  0.2291  1722.4956  0.134840 -417.985769 -417.975899 -417.974955 -418.022254  34.490 -1675.858166 -1684.773814 -1694.256730 -1562.252681
88219    gdb_88220                CC1OC1C#CC(C)=O       3.69917    0.693180    0.664260   2.6335   82.31 -0.2615 -0.0572  0.2044  1729.0574  0.132129 -421.797656 -421.787653 -421.786709 -421.834547  34.093 -1718.690675 -1727.523492 -1737.006408 -1605.700150
88220    gdb_88221                CC1OC1C#CC(N)=O       3.87750    0.684110    0.667680   2.6741   77.81 -0.2593 -0.0307  0.2286  1701.4469  0.121878 -437.867745 -437.857924 -437.856980 -437.904266  33.811 -1614.067982 -1622.125825 -1631.015745 -1507.222652
88221    gdb_88222                CN1CC1C#CC(C)=O       3.88508    0.726230    0.654220   2.4995   87.83 -0.2406 -0.0510  0.1895  1728.8274  0.144714 -401.906843 -401.896820 -401.895875 -401.943456  34.621 -1774.935562 -1784.644381 -1794.719666 -1655.033025
88222    gdb_88223                CN1CC1C#CC(N)=O       3.98481    0.732240    0.659940   3.0682   82.92 -0.2365 -0.0249  0.2116  1679.2650  0.134224 -417.976639 -417.966603 -417.965658 -418.013443  34.460 -1670.129009 -1678.940490 -1688.422779 -1556.723700
88223    gdb_88224                NC(=O)C#CC1CC1O       3.86578    0.756510    0.677180   4.4932   78.66 -0.2479 -0.0245  0.2234  1623.6351  0.121987 -437.868853 -437.858793 -437.857849 -437.906092  34.382 -1614.763262 -1622.671131 -1631.561051 -1508.368484
88224    gdb_88225        [NH3+]C1CC1C#CC([O-])=O       3.87357    0.719380    0.656310   5.7130   78.67 -0.2455 -0.0406  0.2050  1668.5645  0.123250 -437.863390 -437.853914 -437.852969 -437.899692  33.151 -1611.335180 -1619.609514 -1628.498807 -1504.352426
88225    gdb_88226                 CC1CC1C#CC1CC1       3.88630    0.715780    0.653490   0.3008   95.70 -0.2243  0.0513  0.2756  1797.0325  0.181907 -349.908883 -349.899201 -349.898257 -349.945119  35.575 -2061.153084 -2073.742797 -2085.597698 -1921.521664
88226    gdb_88227                 CC1CC1C#CC1CN1       3.85834    0.724490    0.662170   2.1823   91.97 -0.2276  0.0353  0.2629  1747.5432  0.170815 -365.947965 -365.938458 -365.937513 -365.983802  34.553 -1937.073220 -1948.883567 -1960.144843 -1803.568798
88227    gdb_88228                 CC1CC1C#CC1CO1       3.81414    0.727080    0.667280   2.1842   88.06 -0.2375  0.0252  0.2627  1720.3873  0.157714 -385.826920 -385.817435 -385.816491 -385.863775  33.865 -1873.387331 -1884.322931 -1894.991839 -1747.259277
88228    gdb_88229                 CC1NC1C#CC1CC1       3.88862    0.716130    0.655880   1.3354   92.11 -0.2315  0.0399  0.2714  1772.7172  0.170466 -365.948495 -365.938929 -365.937985 -365.984854  34.723 -1937.405800 -1949.179123 -1960.441027 -1804.228937
88229    gdb_88230                 CC1NC1C#CC1CN1       4.34247    0.675400    0.640950   2.7270   89.03 -0.2318  0.0249  0.2567  1797.0137  0.159368 -381.987449 -381.978037 -381.977093 -382.023861  33.685 -1813.245614 -1824.226394 -1834.895302 -1686.479383
88230    gdb_88231                 CC1NC1C#CC1CO1       3.84907    0.725090    0.667670   1.9696   84.48 -0.2410  0.0161  0.2571  1702.9591  0.146354 -401.866117 -401.856798 -401.855854 -401.902308  32.984 -1749.379630 -1759.530216 -1769.606128 -1629.212284
88231    gdb_88232                 CC1OC1C#CC1CC1       3.83029    0.725930    0.668840   2.2616   88.04 -0.2358  0.0263  0.2621  1729.0111  0.157587 -385.831988 -385.822512 -385.821568 -385.868229  34.012 -1876.567547 -1887.508794 -1898.177702 -1750.054203
88232    gdb_88233                 CC1OC1C#CC1CN1       4.66730    0.660200    0.629790   2.2851   85.48 -0.2400  0.0100  0.2500  1800.3446  0.146430 -401.870397 -401.861061 -401.860117 -401.906729  32.990 -1752.065369 -1762.205287 -1772.281199 -1631.986502
88233    gdb_88234                 CC1OC1C#CC1CO1       3.91453    0.725750    0.669900   0.5914   80.50 -0.2511  0.0027  0.2538  1677.9919  0.133482 -421.748861 -421.739634 -421.738690 -421.784901  32.259 -1688.071374 -1697.391137 -1706.874053 -1574.546838
88234    gdb_88235                 CN1CC1C#CC1CC1       4.21394    0.700500    0.662020   1.7323   92.55 -0.2190  0.0361  0.2552  1769.3459  0.170081 -365.939385 -365.929860 -365.928916 -365.975550  34.571 -1931.689193 -1943.488244 -1954.750148 -1798.390593
88235    gdb_88236                 CN1CC1C#CC1CN1       4.29956    0.712240    0.656540   1.3156   88.91 -0.2280  0.0260  0.2540  1730.1838  0.159001 -381.977939 -381.968598 -381.967654 -382.013695  33.529 -1807.278003 -1818.303336 -1828.972244 -1680.100127
88236    gdb_88237                 CN1CC1C#CC1CO1       4.23147    0.717750    0.662310   2.4215   84.78 -0.2305  0.0164  0.2469  1697.9141  0.145973 -401.856419 -401.847151 -401.846207 -401.892383  32.816 -1743.294048 -1753.476637 -1763.552549 -1622.984258
88237    gdb_88238                 OC1CC1C#CC1CC1       4.21717    0.725630    0.663350   1.7438   88.67 -0.2304  0.0389  0.2693  1723.7651  0.158040 -385.831375 -385.821942 -385.820998 -385.867575  34.389 -1876.182884 -1887.151114 -1897.820022 -1749.643812
88238    gdb_88239                 OC1CC1C#CC1CN1       4.18428    0.733950    0.671450   0.7258   85.00 -0.2355  0.0219  0.2574  1676.5036  0.146810 -401.869782 -401.860462 -401.859517 -401.905701  33.440 -1751.679451 -1761.829409 -1771.904693 -1631.341422
88239    gdb_88240                 OC1CC1C#CC1CO1       3.97136    0.746990    0.688230   1.5970   80.79 -0.2384  0.0187  0.2571  1635.5834  0.133885 -421.748840 -421.739531 -421.738586 -421.784870  32.727 -1688.058196 -1697.326504 -1706.808792 -1574.527385
88240    gdb_88241                  CC1CC1C#CCC#C       3.11017    0.773070    0.665610   0.6491   90.67 -0.2314  0.0374  0.2689  1711.4397  0.156660 -348.682286 -348.672195 -348.671251 -348.719191  36.259 -1919.304047 -1929.860004 -1940.528912 -1793.463393
88241    gdb_88242                  CC1CC1C#CCC#N       3.40489    0.737280    0.638810   3.9931   86.37 -0.2495  0.0195  0.2689  1729.4630  0.146344 -364.789996 -364.780261 -364.779317 -364.827081  34.182 -1838.288871 -1848.179040 -1858.254952 -1718.938541
88242    gdb_88243                  CC1NC1C#CCC#C       3.45501    0.724600    0.629840   1.4241   87.59 -0.2397  0.0318  0.2714  1761.1462  0.145206 -364.721844 -364.711864 -364.710919 -364.759105  35.409 -1795.522877 -1805.259307 -1815.334591 -1676.282989
88243    gdb_88244                  CC1NC1C#CCC#N       3.52906    0.718820    0.629040   3.9617   82.81 -0.2537  0.0124  0.2662  1732.9839  0.134956 -380.829086 -380.819496 -380.818552 -380.865917  33.307 -1714.214026 -1723.306004 -1732.788920 -1601.081683
88244    gdb_88245                  CC1OC1C#CCC#C       3.40917    0.741000    0.636260   1.5735   83.37 -0.2518  0.0192  0.2710  1719.3471  0.132376 -384.604790 -384.594920 -384.593976 -384.641817  34.657 -1734.341377 -1743.258280 -1752.741196 -1621.692216
88245    gdb_88246                  CC1OC1C#CCC#N       3.49019    0.733640    0.634350   2.4495   78.65 -0.2676  0.0006  0.2682  1693.9168  0.122098 -400.711311 -400.701821 -400.700877 -400.748005  32.575 -1652.580092 -1660.846268 -1669.736188 -1546.099345
88246    gdb_88247                  CN1CC1C#CCC#C       3.36957    0.734750    0.677960   0.9037   87.50 -0.2242  0.0310  0.2552  1695.9927  0.144877 -364.712347 -364.702429 -364.701485 -364.749174  35.227 -1789.563424 -1799.338759 -1809.414671 -1670.051198
88247    gdb_88248                  CN1CC1C#CCC#N       3.72913    0.723860    0.640810   3.9253   83.28 -0.2363  0.0071  0.2434  1703.7913  0.134628 -380.819072 -380.809553 -380.808609 -380.855598  33.130 -1707.930151 -1717.066682 -1726.549598 -1594.606418
88248    gdb_88249                  OC1CC1C#CCC#C       3.53652    0.764690    0.663240   1.5254   83.87 -0.2442  0.0280  0.2722  1664.4552  0.132605 -384.604602 -384.594585 -384.593641 -384.641922  35.176 -1734.223405 -1743.048065 -1752.530981 -1621.758105
88249    gdb_88250                  OC1CC1C#CCC#N       3.65534    0.730240    0.645370   3.7095   79.42 -0.2495  0.0146  0.2641  1679.9026  0.122641 -400.711505 -400.702047 -400.701103 -400.747920  32.942 -1652.701829 -1660.988085 -1669.878005 -1546.046007
88250    gdb_88251                  CC1CC1C#CCC=O       4.15164    0.612780    0.572090   3.0508   87.91 -0.2359 -0.0259  0.2101  1938.7011  0.156342 -385.864632 -385.854459 -385.853515 -385.903075  35.190 -1897.051951 -1907.555824 -1918.224732 -1771.920381
88251    gdb_88252                  CC1NC1C#CCC=O       3.63452    0.662380    0.588540   3.5361   83.95 -0.2408 -0.0287  0.2121  1851.1770  0.144989 -401.903836 -401.893832 -401.892888 -401.941596  34.302 -1773.048642 -1782.769384 -1792.845296 -1653.865858
88252    gdb_88253                  CC1OC1C#CCC=O       5.30132    0.568470    0.534890   2.2123   80.68 -0.2535 -0.0339  0.2196  1996.6007  0.132105 -421.786620 -421.776694 -421.775750 -421.824449  33.581 -1711.765486 -1720.646621 -1730.129537 -1599.363564
88253    gdb_88254                  CN1CC1C#CCC=O       4.86143    0.589180    0.565610   2.3548   84.84 -0.2304 -0.0314  0.1990  1938.8140  0.144625 -401.894262 -401.884314 -401.883370 -401.931499  34.138 -1767.040871 -1776.796754 -1786.872666 -1647.529900
88254    gdb_88255                  OC1CC1C#CCC=O       4.54023    0.615250    0.581290   1.7782   80.79 -0.2470 -0.0339  0.2131  1865.8801  0.132225 -421.786204 -421.776072 -421.775128 -421.824476  34.150 -1711.504442 -1720.256310 -1729.739226 -1599.380506
88255    gdb_88256              CC(=O)C(=O)C1CC1O       3.25122    1.068380    0.923180   1.0651   72.19 -0.2447 -0.0869  0.1578  1290.1408  0.133053 -458.982023 -458.972784 -458.971839 -459.016844  33.389 -1697.706774 -1707.018380 -1716.500669 -1583.161281
88256    gdb_88257              CC1CC1C(=O)C(C)=O       3.06667    1.031730    0.922150   0.8695   78.44 -0.2353 -0.0784  0.1569  1360.2300  0.156378 -423.056136 -423.046235 -423.045291 -423.091865  35.223 -1880.546582 -1891.220510 -1901.889418 -1753.455929
88257    gdb_88258              CC1CC1C(=O)C(N)=N       3.07379    1.059880    0.939740   1.2517   80.22 -0.2444 -0.0496  0.1949  1329.0013  0.158920 -419.229927 -419.220463 -419.219519 -419.264459  35.325 -1828.726888 -1839.674410 -1850.343318 -1700.524917
88258    gdb_88259              CC1CC1C(=O)C(N)=O       3.11277    1.049540    0.935530   1.0773   74.92 -0.2363 -0.0604  0.1759  1314.5232  0.146699 -439.132413 -439.123003 -439.122059 -439.167104  34.442 -1779.806914 -1789.899769 -1799.975681 -1658.442281
88259    gdb_88260              CC1CN1C(=N)C(C)=O       2.97923    1.192640    0.925260   3.6055   78.75 -0.2426 -0.0585  0.1841  1289.4506  0.157299 -419.203715 -419.194012 -419.193068 -419.238733  34.894 -1812.278622 -1823.076170 -1833.745078 -1684.381621
88260    gdb_88261              CC1CN1C(=N)C(N)=O       3.11654    1.192550    0.939890   4.2060   75.01 -0.2445 -0.0321  0.2124  1253.8383  0.147559 -435.277983 -435.268724 -435.267780 -435.312252  34.147 -1710.278290 -1720.465271 -1730.541183 -1588.288657
88261    gdb_88262              CC1CN1C(=O)C(C)=O       3.07725    1.179530    0.936950   1.5989   75.01 -0.2358 -0.0634  0.1724  1282.3274  0.144591 -439.104862 -439.095014 -439.094070 -439.140457  34.358 -1762.518414 -1772.336420 -1782.412332 -1641.721049
88262    gdb_88263              CC1CN1C(=O)C(N)=N       3.06342    1.210230    0.953580   1.6293   76.15 -0.2399 -0.0288  0.2111  1252.8559  0.147155 -435.277410 -435.268022 -435.267078 -435.311828  34.423 -1709.918727 -1720.024759 -1730.100671 -1588.022594
88263    gdb_88264              CC1CN1C(=O)C(N)=O       3.07461    1.212260    0.954910   1.2164   71.36 -0.2358 -0.0389  0.1969  1233.5188  0.134944 -455.181357 -455.172007 -455.171062 -455.215918  33.557 -1661.915543 -1671.156868 -1680.639157 -1546.846708
88264    gdb_88265              CC1NC1C(=O)C(C)=O       2.45860    1.248310    1.090040   2.9983   74.19 -0.2323 -0.0520  0.1803  1216.9151  0.144569 -439.087295 -439.077422 -439.076478 -439.123175  34.632 -1751.494963 -1761.297281 -1771.373193 -1630.876438
88265    gdb_88266              CC1NC1C(=O)C(N)=N       3.15452    1.057970    0.930040   2.0141   76.70 -0.2422 -0.0550  0.1873  1315.5643  0.147440 -435.266472 -435.257114 -435.256170 -435.301026  34.520 -1703.055033 -1713.179891 -1723.255803 -1581.244241
88266    gdb_88267              CC1NC1C(=O)C(N)=O       3.18567    1.048790    0.928840   0.7770   71.40 -0.2368 -0.0666  0.1702  1299.3448  0.135203 -455.168477 -455.159182 -455.158238 -455.203175  33.626 -1653.833227 -1663.109066 -1672.591982 -1538.850361
88267    gdb_88268              CC1OC1C(=O)C(C)=O       3.16216    1.035600    0.932870   1.6753   70.83 -0.2442 -0.0929  0.1513  1316.5791  0.131866 -458.973034 -458.963291 -458.962347 -459.008851  33.738 -1692.066096 -1701.061437 -1710.544353 -1578.145602
88268    gdb_88269              CC1OC1C(=O)C(N)=N       3.15701    1.066960    0.951540   3.0519   72.63 -0.2524 -0.0644  0.1880  1283.7876  0.134434 -455.147958 -455.138650 -455.137706 -455.182501  33.877 -1640.957370 -1650.225051 -1659.707967 -1525.877240
88269    gdb_88270              CC1OC1C(=O)C(N)=O       3.19005    1.057430    0.949680   2.1988   67.34 -0.2452 -0.0766  0.1686  1268.2902  0.122213 -475.049326 -475.040099 -475.039155 -475.084000  32.944 -1591.335841 -1599.765797 -1608.655717 -1483.075478
88270    gdb_88271              CN1CC1C(=O)C(C)=O       3.23323    1.047530    0.925280   1.1848   76.28 -0.2295 -0.0882  0.1414  1325.4725  0.144532 -439.082416 -439.072677 -439.071733 -439.118018  34.261 -1748.433347 -1758.319751 -1768.395663 -1627.640374
88271    gdb_88272              CN1CC1C(=O)C(N)=N       3.25255    1.071270    0.946780   2.3257   78.01 -0.2267 -0.0607  0.1661  1293.8470  0.147061 -435.256561 -435.247233 -435.246288 -435.290969  34.408 -1696.835792 -1706.979475 -1717.054759 -1574.933383
88272    gdb_88273              CN1CC1C(=O)C(N)=O       3.28633    1.066190    0.937360   2.2024   72.64 -0.2297 -0.0721  0.1576  1280.4940  0.134818 -455.158530 -455.149269 -455.148324 -455.193122  33.504 -1647.591395 -1656.888569 -1666.370857 -1532.542013
88273    gdb_88274              NC(=N)C(=O)C1CC1O       3.29821    1.089360    0.919790   1.3539   73.14 -0.2450 -0.0650  0.1799  1269.9274  0.135673 -455.152525 -455.143716 -455.142772 -455.186428  33.480 -1643.823204 -1653.404011 -1662.886927 -1528.341468
88274    gdb_88275              NC(=O)C(=O)C1CC1O       3.30673    1.085800    0.936850   1.4527   68.50 -0.2459 -0.0695  0.1764  1245.3044  0.123325 -475.058074 -475.049296 -475.048352 -475.091936  32.665 -1596.825290 -1605.536997 -1614.426917 -1488.055390
88275    gdb_88276               CC1CC1C(=O)C1CC1       3.60923    0.958100    0.903830   2.4326   86.02 -0.2399 -0.0134  0.2265  1411.9594  0.181993 -387.095016 -387.085710 -387.084766 -387.129802  34.778 -2041.277364 -2054.102393 -2065.957293 -1900.480032
88276    gdb_88277               CC1CC1C(=O)C1CN1       3.74937    0.956930    0.896890   2.6133   82.82 -0.2528 -0.0257  0.2271  1389.2114  0.171084 -403.135385 -403.126318 -403.125374 -403.169768  33.606 -1918.005104 -1930.090927 -1941.352831 -1783.332260
88277    gdb_88278               CC1CC1C(=O)C1CO1       2.91777    1.072310    1.029940   2.1819   77.36 -0.2468 -0.0287  0.2181  1277.7860  0.157909 -423.010936 -423.001907 -423.000963 -423.045280  33.142 -1852.183175 -1863.404291 -1874.073199 -1724.223422
88278    gdb_88279               CC1CC1C(=O)N1CC1       3.18672    1.040660    1.026780   2.8645   82.08 -0.2444  0.0042  0.2486  1304.3516  0.170503 -403.141133 -403.131988 -403.131044 -403.175553  33.727 -1921.612026 -1933.648903 -1944.910807 -1786.962399
88279    gdb_88280               CC1CN1C(=O)C1CC1       3.53398    1.040280    0.941240   3.0077   82.17 -0.2412  0.0114  0.2526  1338.8559  0.170279 -403.144096 -403.134884 -403.133940 -403.178663  33.854 -1923.471335 -1935.466169 -1946.728073 -1788.913952
88280    gdb_88281               CC1CN1C(=O)C1CN1       3.49077    1.060700    0.964200   3.7486   78.45 -0.2519 -0.0013  0.2505  1293.6700  0.159297 -419.184396 -419.175384 -419.174439 -419.218710  32.739 -1800.155776 -1811.386932 -1822.055213 -1671.817008
88281    gdb_88282               CC1CN1C(=O)C1CO1       3.61928    1.035370    0.934450   4.5251   74.66 -0.2491 -0.0091  0.2401  1300.7197  0.146020 -439.057000 -439.047972 -439.047028 -439.091619  32.227 -1732.484578 -1742.817141 -1752.893053 -1611.074764
88282    gdb_88283               CC1CN1C(=O)N1CC1       3.50713    1.167330    0.963910   2.7784   78.47 -0.2440  0.0264  0.2704  1263.1979  0.158692 -419.186763 -419.177702 -419.176758 -419.221110  32.813 -1801.641090 -1812.841498 -1823.510406 -1673.323030
88283    gdb_88284               CC1NC1C(=O)C1CC1       3.71398    0.947400    0.895740   3.7087   82.54 -0.2378 -0.0190  0.2188  1402.6742  0.170430 -403.131070 -403.121856 -403.120912 -403.165969  33.985 -1915.297403 -1927.290982 -1938.552886 -1780.948353
88284    gdb_88285               CC1NC1C(=O)C1CN1       3.86295    0.948470    0.888820   3.4138   79.39 -0.2500 -0.0315  0.2184  1378.8761  0.159450 -419.171284 -419.162292 -419.161347 -419.205797  32.848 -1791.927878 -1803.171584 -1813.839865 -1663.713984
88285    gdb_88286               CC1NC1C(=O)C1CO1       3.86500    0.936820    0.886740   4.2346   75.29 -0.2453 -0.0382  0.2071  1370.0651  0.146146 -439.043557 -439.034524 -439.033579 -439.078566  32.350 -1724.048975 -1734.378400 -1744.453685 -1602.883889
88286    gdb_88287               CC1NC1C(=O)N1CC1       3.27394    1.037300    1.010150   4.1911   78.56 -0.2441 -0.0024  0.2418  1293.5369  0.158909 -419.177346 -419.168281 -419.167337 -419.211876  32.971 -1795.731838 -1806.929736 -1817.598644 -1667.528611
88287    gdb_88288               CC1OC1C(=O)C1CC1       3.74871    0.953060    0.906640   3.4981   78.54 -0.2480 -0.0295  0.2184  1374.9250  0.157571 -423.013806 -423.004687 -423.003743 -423.048544  33.239 -1853.984126 -1865.148766 -1875.817674 -1726.271611
88288    gdb_88289               CC1OC1C(=O)C1CN1       3.91172    0.951870    0.898850   2.3079   75.49 -0.2605 -0.0421  0.2183  1352.9918  0.146540 -439.053393 -439.044479 -439.043535 -439.087816  32.124 -1730.221153 -1740.625252 -1750.701164 -1608.688347
88289    gdb_88290               CC1OC1C(=O)C1CO1       2.98396    1.089860    1.035530   3.6300   69.90 -0.2547 -0.0457  0.2091  1233.5514  0.133354 -458.928020 -458.919125 -458.918180 -458.962512  31.691 -1663.819406 -1673.346875 -1682.829163 -1549.067462
88290    gdb_88291               CC1OC1C(=O)N1CC1       3.29703    1.047730    1.019810   4.3179   74.68 -0.2525 -0.0134  0.2391  1267.2288  0.146065 -439.059675 -439.050700 -439.049756 -439.094114  32.231 -1734.163165 -1744.528986 -1754.604898 -1612.640399
88291    gdb_88292               CN1CC1C(=O)C1CC1       3.83465    0.962070    0.912740   1.7246   83.43 -0.2255 -0.0274  0.1981  1377.7039  0.170155 -403.122815 -403.113651 -403.112707 -403.157491  33.825 -1910.117316 -1922.142271 -1933.404175 -1775.628332
88292    gdb_88293               CN1CC1C(=O)C1CN1       3.97258    0.965190    0.906720   1.7526   80.28 -0.2351 -0.0402  0.1949  1352.2863  0.159228 -419.162522 -419.153600 -419.152656 -419.196803  32.659 -1786.429644 -1797.717276 -1808.386184 -1658.070168
88293    gdb_88294               CN1CC1C(=O)C1CO1       3.07078    1.091940    1.034320   1.2059   74.90 -0.2315 -0.0422  0.1893  1243.2911  0.146116 -439.037943 -439.029086 -439.028141 -439.072067  32.180 -1720.526139 -1730.966006 -1741.041291 -1598.805708
88294    gdb_88295               CN1CC1C(=O)N1CC1       2.71470    1.244210    1.120780   3.4223   78.14 -0.2347 -0.0132  0.2215  1190.1611  0.158580 -419.163942 -419.154909 -419.153965 -419.198313  32.844 -1787.320707 -1798.538685 -1809.207593 -1659.017707
88295    gdb_88296               OC1CC1C(=O)C1CC1       3.87832    0.981440    0.914470   3.2287   79.51 -0.2391 -0.0246  0.2145  1340.9061  0.158841 -423.022066 -423.013463 -423.012519 -423.055944  32.779 -1859.167350 -1870.655785 -1881.324693 -1730.915178
88296    gdb_88297               OC1CC1C(=O)C1CN1       4.01237    0.985120    0.907080   3.0995   76.39 -0.2473 -0.0370  0.2103  1315.4973  0.147738 -439.061658 -439.053238 -439.052293 -439.095226  31.758 -1735.407515 -1746.121604 -1756.196888 -1613.338189
88297    gdb_88298               OC1CC1C(=O)C1CO1       3.22860    1.081330    1.011990   1.9042   70.84 -0.2472 -0.0389  0.2083  1224.6471  0.134607 -458.937222 -458.928842 -458.927898 -458.970790  31.261 -1669.593744 -1679.444380 -1688.927296 -1554.261982
88298    gdb_88299               OC1CC1C(=O)N1CC1       3.88386    1.044800    0.922240   4.1863   75.91 -0.2379 -0.0070  0.2310  1289.4632  0.147239 -439.067856 -439.059349 -439.058404 -439.101562  31.786 -1739.296816 -1749.956311 -1760.031596 -1617.314086
88299    gdb_88300                CC1CC1C(=O)CC#C       2.49436    1.099940    0.966790   2.2318   82.50 -0.2418 -0.0200  0.2217  1326.6160  0.156452 -385.868104 -385.858338 -385.857394 -385.903676  35.640 -1899.230662 -1909.989931 -1920.658839 -1772.297514
88300    gdb_88301                CC1CC1C(=O)CC#N       2.51607    1.100850    0.968450   2.4350   77.91 -0.2650 -0.0376  0.2273  1300.1561  0.146185 -401.975251 -401.965860 -401.964916 -402.010660  33.559 -1817.862198 -1827.967602 -1838.043514 -1697.204140
88301    gdb_88302                CC1CN1C(=O)CC#C       2.38467    1.243570    1.088940   3.0546   78.48 -0.2434  0.0020  0.2454  1213.5701  0.144969 -401.916669 -401.907040 -401.906095 -401.951764  34.636 -1781.101465 -1791.057523 -1801.132808 -1660.246369
88302    gdb_88303                CC1CN1C(=O)CC#N       2.42261    1.259560    1.062870   3.1201   73.87 -0.2638 -0.0160  0.2478  1196.0700  0.134679 -418.024056 -418.014776 -418.013832 -418.059151  32.555 -1699.883603 -1709.169481 -1718.652397 -1585.405881
88303    gdb_88304                CC1NC1C(=O)CC#C       2.52415    1.101050    0.963610   3.3897   79.09 -0.2405 -0.0266  0.2139  1309.6124  0.144931 -401.904125 -401.894474 -401.893530 -401.939615  34.841 -1773.229992 -1783.172245 -1793.248157 -1652.622763
88304    gdb_88305                CC1NC1C(=O)CC#N       2.52320    1.113540    0.969620   1.9438   74.49 -0.2615 -0.0443  0.2172  1278.0208  0.134590 -418.011042 -418.001759 -418.000815 -418.046370  32.782 -1691.717201 -1701.001196 -1710.484112 -1577.385689
88305    gdb_88306                CC1OC1C(=O)CC#C       2.49327    1.146250    0.981010   2.9397   74.87 -0.2506 -0.0377  0.2130  1270.1917  0.131942 -421.786369 -421.776778 -421.775833 -421.821841  34.138 -1711.607981 -1720.699331 -1730.181620 -1597.727020
88306    gdb_88307                CC1OC1C(=O)CC#N       2.50012    1.154620    0.986730   0.5067   70.34 -0.2742 -0.0556  0.2186  1240.7813  0.121589 -437.892399 -437.883172 -437.882228 -437.927713  32.094 -1629.538589 -1637.969172 -1646.859092 -1521.935856
88307    gdb_88308                CN1CC1C(=O)CC#C       4.27868    0.851910    0.804020   1.6123   80.83 -0.2328 -0.0301  0.2027  1462.1569  0.144399 -401.894292 -401.884649 -401.883705 -401.929476  34.781 -1767.059696 -1777.006969 -1787.082881 -1646.260449
88308    gdb_88309                CN1CC1C(=O)CC#N       4.31469    0.851740    0.803170   4.7066   75.89 -0.2475 -0.0483  0.1992  1432.6899  0.134112 -418.000818 -417.991536 -417.990592 -418.035882  32.719 -1685.301549 -1694.586172 -1704.069088 -1570.804374
88309    gdb_88310                OC1CC1C(=O)CC#C       4.25574    0.876080    0.803280   3.1490   76.65 -0.2464 -0.0276  0.2189  1423.8294  0.132912 -421.793103 -421.783945 -421.783000 -421.827749  33.842 -1715.833627 -1725.196689 -1734.678977 -1601.434343
88310    gdb_88311                OC1CC1C(=O)CC#N       4.26796    0.876910    0.806370   5.7627   71.72 -0.2608 -0.0446  0.2162  1391.7286  0.122597 -437.899467 -437.890657 -437.889713 -437.933965  31.864 -1633.973823 -1642.666077 -1651.555997 -1525.859042
88311    gdb_88312                CC1CC1C(=N)NC=O       3.62492    0.893810    0.869050   4.5276   79.49 -0.2504 -0.0223  0.2281  1417.9246  0.159454 -419.232774 -419.223506 -419.222562 -419.267494  33.865 -1830.513406 -1841.583920 -1852.252828 -1702.429407
88312    gdb_88313                CC1CC1C(=N)OC=O       3.49777    0.863700    0.843880   2.4773   75.95 -0.2792 -0.0268  0.2524  1439.3902  0.145926 -439.102685 -439.093392 -439.092448 -439.137719  33.257 -1761.152327 -1771.318600 -1781.394512 -1640.002929
88313    gdb_88314                CC1CC1C(=O)CC=O       3.04081    0.898080    0.846740   2.9499   78.94 -0.2453 -0.0371  0.2082  1448.6779  0.156444 -423.046403 -423.036656 -423.035712 -423.082841  34.430 -1874.439036 -1885.209601 -1895.878509 -1747.793288
88314    gdb_88315                CC1CC1C(=O)NC=N       3.18403    0.970210    0.921190   4.9346   79.80 -0.2357 -0.0144  0.2213  1372.3133  0.158729 -419.221838 -419.212184 -419.211240 -419.258053  34.353 -1823.650968 -1834.479263 -1845.148171 -1696.505094
88315    gdb_88316                CC1CC1C(=O)NC=O       3.81349    0.894280    0.842690   5.5735   76.60 -0.2475 -0.0301  0.2174  1419.4601  0.146593 -439.128343 -439.119026 -439.118081 -439.163313  33.254 -1777.252953 -1787.404166 -1797.479450 -1656.063394
88316    gdb_88317                CC1CC1C(=O)OC=N       4.10556    0.839610    0.804680   1.6971   77.89 -0.2722 -0.0234  0.2488  1484.8939  0.146423 -439.113364 -439.104068 -439.103124 -439.148295  33.098 -1767.853495 -1778.017886 -1788.093798 -1646.639464
88317    gdb_88318                CC1CN1C(=N)NC=O       3.79703    0.986560    0.848140   4.6529   76.32 -0.2402 -0.0132  0.2271  1363.7712  0.147556 -435.274716 -435.265571 -435.264627 -435.309134  33.054 -1708.228218 -1718.486735 -1728.562647 -1586.332084
88318    gdb_88319                CC1CN1C(=O)CC=O       2.77719    1.000570    0.933610   2.8565   74.75 -0.2505 -0.0322  0.2183  1342.4987  0.144863 -439.096257 -439.086610 -439.085666 -439.132601  33.438 -1757.118699 -1767.062834 -1777.138746 -1636.791338
88319    gdb_88320                CC1CN1C(=O)NC=N       3.85061    0.914960    0.810330   2.6765   78.82 -0.2509 -0.0031  0.2477  1438.6141  0.147598 -435.286432 -435.277135 -435.276191 -435.321118  33.247 -1715.580113 -1725.743249 -1735.819161 -1593.852152
88320    gdb_88321                CC1CN1C(=O)NC=O       3.75906    0.990650    0.858840   5.8641   72.80 -0.2504 -0.0177  0.2327  1344.7719  0.134756 -455.173681 -455.164444 -455.163500 -455.208566  32.370 -1657.098784 -1666.411018 -1675.893934 -1542.233262
88321    gdb_88322                CC1CN1C(=O)OC=N       3.77367    0.956780    0.851500   2.2997   73.75 -0.2664 -0.0067  0.2596  1377.6508  0.134689 -455.157200 -455.148019 -455.147075 -455.191953  32.136 -1646.756808 -1656.104183 -1665.587099 -1531.808455
88322    gdb_88323                CC1NC1C(=N)NC=O       3.08339    1.018590    0.951300   4.8743   75.55 -0.2480 -0.0210  0.2270  1308.1581  0.148337 -435.278942 -435.269928 -435.268984 -435.313189  32.706 -1710.880071 -1721.220791 -1731.296703 -1588.876633
88323    gdb_88324                CC1NC1C(=N)OC=O       3.02801    1.060050    0.875750   3.4131   71.65 -0.2715 -0.0233  0.2482  1323.1337  0.134380 -455.139214 -455.129872 -455.128928 -455.174648  32.550 -1635.470432 -1644.716777 -1654.199693 -1520.949412
88324    gdb_88325                CC1NC1C(=O)CC=O       3.06391    0.893730    0.846850   3.3315   75.45 -0.2457 -0.0413  0.2043  1431.9842  0.144873 -439.082264 -439.072621 -439.071677 -439.118720  33.639 -1748.337965 -1758.284611 -1768.360523 -1628.080886
88325    gdb_88326                CC1NC1C(=O)NC=N       4.19248    0.807310    0.771600   2.8563   79.66 -0.2531 -0.0224  0.2307  1526.1462  0.147888 -435.277795 -435.268519 -435.267575 -435.312641  33.331 -1710.160318 -1720.336631 -1730.412543 -1588.532758
88326    gdb_88327                CC1NC1C(=O)NC=O       3.93990    0.888920    0.828920   6.6986   73.22 -0.2476 -0.0345  0.2131  1411.5711  0.134942 -455.163787 -455.154544 -455.153600 -455.198898  32.518 -1650.890210 -1660.198679 -1669.681595 -1536.166505
88327    gdb_88328                CC1NC1C(=O)OC=N       2.57303    1.150660    0.923370   2.0561   73.08 -0.2634 -0.0274  0.2360  1298.9778  0.134887 -455.148204 -455.138998 -455.138054 -455.183174  32.301 -1641.111738 -1650.443424 -1659.926340 -1526.299553
88328    gdb_88329                CC1OC1C(=N)NC=O       3.13507    1.029450    0.954330   3.7364   71.54 -0.2569 -0.0301  0.2268  1283.6074  0.135345 -455.159603 -455.150635 -455.149691 -455.193856  32.117 -1648.264713 -1657.745746 -1667.228662 -1533.002604
88329    gdb_88330                CC1OC1C(=N)OC=O       3.66351    0.853490    0.842680   2.2165   68.67 -0.2841 -0.0395  0.2446  1406.1810  0.121524 -475.021664 -475.012587 -475.011642 -475.056556  31.694 -1573.977687 -1582.501769 -1591.391062 -1465.854121
88330    gdb_88331                CC1OC1C(=O)CC=O       3.07760    0.905720    0.851770   1.9263   71.33 -0.2545 -0.0495  0.2050  1402.9520  0.131939 -458.964225 -458.954662 -458.953718 -459.000496  32.920 -1686.538369 -1695.646662 -1705.129578 -1572.902764
88331    gdb_88332                CC1OC1C(=O)NC=N       4.27282    0.809930    0.776410   2.2837   75.75 -0.2637 -0.0325  0.2312  1500.9882  0.135034 -455.159856 -455.150686 -455.149741 -455.194572  32.569 -1648.423472 -1657.777749 -1667.260038 -1533.451901
88332    gdb_88333                CC1OC1C(=O)NC=O       4.00017    0.894440    0.834840   5.7350   69.29 -0.2565 -0.0445  0.2120  1385.3313  0.122062 -475.045919 -475.036757 -475.035813 -475.080934  31.778 -1589.197918 -1597.668662 -1606.558582 -1481.151536
88333    gdb_88334                CC1OC1C(=O)OC=N       4.24943    0.839780    0.809450   1.6178   70.31 -0.2804 -0.0396  0.2408  1443.0500  0.121962 -475.030848 -475.021748 -475.020804 -475.065717  31.583 -1579.740730 -1588.250379 -1597.140299 -1471.602731
88334    gdb_88335                CN1CC1C(=N)NC=O       3.84550    0.905690    0.880340   3.3100   76.49 -0.2318 -0.0322  0.1996  1376.1323  0.147653 -435.261426 -435.252330 -435.251386 -435.295958  32.874 -1699.888623 -1710.177888 -1720.253800 -1578.064026
88335    gdb_88336                CN1CC1C(=N)OC=O       2.58796    1.136760    0.950770   0.8956   73.55 -0.2423 -0.0342  0.2081  1272.5258  0.134115 -455.129302 -455.120141 -455.119196 -455.164046  32.309 -1629.250562 -1638.610487 -1648.092775 -1514.296561
88336    gdb_88337                CN1CC1C(=O)CC=O       4.27961    0.798400    0.757000   2.0017   76.94 -0.2388 -0.0470  0.1918  1520.4380  0.144625 -439.073285 -439.063708 -439.062764 -439.109305  33.464 -1742.703562 -1752.691623 -1762.767535 -1622.172888
88337    gdb_88338                CN1CC1C(=O)NC=N       4.27494    0.822340    0.793730   0.5967   80.50 -0.2358 -0.0287  0.2072  1492.0875  0.147684 -435.269728 -435.260529 -435.259584 -435.304301  33.107 -1705.098203 -1715.322834 -1725.398119 -1583.299333
88338    gdb_88339                CN1CC1C(=O)NC=O       4.06102    0.902900    0.851380   4.3044   73.89 -0.2375 -0.0411  0.1965  1380.7452  0.134768 -455.156074 -455.146909 -455.145965 -455.190891  32.281 -1646.050233 -1655.407648 -1664.890564 -1531.142040
88339    gdb_88340                CN1CC1C(=O)OC=N       2.61784    1.172380    0.943370   0.4634   73.71 -0.2451 -0.0335  0.2116  1271.6088  0.134442 -455.137912 -455.128708 -455.127764 -455.172776  32.244 -1634.653415 -1643.986356 -1653.469272 -1519.774715
88340    gdb_88341                OC1CC1C(=N)NC=O       4.04336    0.927440    0.831660   5.0753   73.15 -0.2370 -0.0340  0.2030  1366.1002  0.136180 -455.161080 -455.152547 -455.151603 -455.194866  31.753 -1649.191543 -1658.945543 -1668.428459 -1533.636389
88341    gdb_88342                OC1CC1C(=N)OC=O       4.14031    0.858370    0.805830   1.2073   69.48 -0.2508 -0.0365  0.2142  1403.6875  0.122706 -475.029181 -475.020581 -475.019637 -475.063296  31.324 -1578.694672 -1587.518076 -1596.407996 -1470.083532
88342    gdb_88343                OC1CC1C(=O)CC=O       4.26413    0.816490    0.763370   2.1298   72.78 -0.2522 -0.0463  0.2059  1472.8324  0.133181 -458.972453 -458.963374 -458.962430 -459.007820  32.542 -1691.701513 -1701.113521 -1710.596437 -1577.498640
88343    gdb_88344                OC1CC1C(=O)NC=N       4.06990    0.929860    0.839200   5.5414   74.86 -0.2406 -0.0236  0.2170  1375.4601  0.135822 -455.154727 -455.145897 -455.144953 -455.189029  32.302 -1645.204979 -1654.772608 -1664.255524 -1529.973619
88344    gdb_88345                OC1CC1C(=O)NC=O       4.08745    0.928540    0.840340   5.7345   69.98 -0.2495 -0.0403  0.2092  1349.2344  0.123311 -475.054322 -475.045659 -475.044715 -475.088510  31.340 -1594.470876 -1603.254747 -1612.144667 -1485.905544
88345    gdb_88346                OC1CC1C(=O)OC=N       4.51814    0.859800    0.800790   1.1346   71.05 -0.2565 -0.0328  0.2237  1417.1818  0.123012 -475.037915 -475.029212 -475.028268 -475.072101  31.369 -1584.175336 -1592.934107 -1601.824027 -1475.608749
88346    gdb_88347                CC1CC1C(C#C)C#C       2.10865    1.314170    0.893550   0.8682   87.12 -0.2591  0.0364  0.2955  1336.3757  0.155818 -348.667882 -348.657889 -348.656945 -348.702991  37.040 -1910.265408 -1920.882860 -1931.551768 -1783.297747
88347    gdb_88348                CC1CC1C(C#C)C#N       2.10439    1.315600    0.897740   4.1824   81.98 -0.2821  0.0160  0.2981  1311.4073  0.145598 -364.775145 -364.765534 -364.764590 -364.810066  34.897 -1828.969734 -1838.937715 -1849.013627 -1708.261476
88348    gdb_88349                CC1CC1C(C#N)C#N       2.13759    1.318990    0.902300   4.8311   77.09 -0.3093 -0.0063  0.3030  1284.2133  0.135187 -380.879008 -380.869740 -380.868796 -380.913793  32.907 -1745.540530 -1754.834566 -1764.317482 -1631.124304
88349    gdb_88350                CC1CN1C(C#C)C#C       2.14654    1.406240    0.934660   1.6120   84.23 -0.2364  0.0231  0.2595  1273.1473  0.143696 -364.697996 -364.688206 -364.687262 -364.732750  36.154 -1780.558043 -1790.413699 -1800.489611 -1659.744990
88350    gdb_88351                CC1CN1C(C#C)C#N       2.15323    1.412680    0.938100   4.7225   79.02 -0.2551  0.0019  0.2570  1246.8006  0.133409 -380.804082 -380.794654 -380.793710 -380.838662  34.065 -1698.523791 -1707.717425 -1717.200341 -1583.978926
88351    gdb_88352                CC1CN1C(C#N)C#N       2.18361    1.413250    0.943810   5.4391   74.11 -0.2743 -0.0208  0.2536  1221.1760  0.122967 -396.906635 -396.897547 -396.896603 -396.941081  32.116 -1614.272550 -1622.790357 -1631.680277 -1506.020972
88352    gdb_88353                CC1NC1C(C#C)C#C       2.14815    1.313580    0.893350   1.6237   83.67 -0.2500  0.0361  0.2861  1317.7311  0.144519 -364.711562 -364.701709 -364.700765 -364.746623  36.170 -1789.070830 -1798.886953 -1808.962865 -1668.450422
88353    gdb_88354                CC1NC1C(C#C)C#N       2.14820    1.315740    0.897390   4.6693   78.53 -0.2686  0.0155  0.2841  1292.3502  0.134230 -380.818601 -380.809108 -380.808164 -380.853545  34.052 -1707.634594 -1716.787440 -1726.270356 -1593.318142
88354    gdb_88355                CC1OC1C(C#C)C#C       2.15599    1.316600    0.901070   1.7150   79.95 -0.2628  0.0312  0.2939  1297.5229  0.131613 -384.593934 -384.584122 -384.583178 -384.629226  35.435 -1727.529139 -1736.482438 -1745.965354 -1613.791251
88355    gdb_88356                CC1OC1C(C#C)C#N       2.57899    1.256250    0.964980   4.4051   74.97 -0.2808  0.0064  0.2873  1228.7911  0.121316 -400.695922 -400.686545 -400.685600 -400.730861  33.288 -1642.923356 -1651.260441 -1660.149733 -1535.341331
88356    gdb_88357                CN1CC1C(C#C)C#C       2.15622    1.363960    0.912410   0.9486   84.20 -0.2308  0.0312  0.2620  1289.1355  0.144077 -364.698393 -364.688614 -364.687670 -364.733146  35.996 -1780.807164 -1790.669723 -1800.745635 -1659.993483
88357    gdb_88358                CN1CC1C(C#C)C#N       2.15067    1.365230    0.916360   3.5054   79.15 -0.2469  0.0106  0.2575  1264.8256  0.133703 -380.804736 -380.795285 -380.794341 -380.839490  33.919 -1698.934182 -1708.113383 -1717.596299 -1584.498503
88358    gdb_88359        [NH3+]C1CC1[C-](C#N)C#N       2.11310    1.353590    0.932130   5.9425   73.90 -0.2710 -0.0008  0.2701  1239.9425  0.124702 -396.926881 -396.917941 -396.916997 -396.961255  32.143 -1626.977097 -1635.587776 -1644.477696 -1518.680339
88359    gdb_88360                OC1CC1C(C#C)C#C       2.09534    1.339400    0.921010   2.1369   80.04 -0.2560  0.0384  0.2944  1276.2541  0.132294 -384.590490 -384.580871 -384.579927 -384.625193  35.709 -1725.367998 -1734.442406 -1743.925322 -1611.260507
88360    gdb_88361                OC1CC1C(C#C)C#N       2.10100    1.342530    0.929740   4.4854   75.00 -0.2765  0.0181  0.2946  1248.0887  0.122049 -400.698210 -400.688975 -400.688031 -400.732737  33.556 -1644.359097 -1652.785287 -1661.675207 -1536.518537
88361    gdb_88362               CC(C)(C#C)C1CC1O       2.09424    1.506130    1.158010   1.4255   83.94 -0.2536  0.0501  0.3037  1182.1415  0.179712 -387.039652 -387.029689 -387.028745 -387.073598  38.797 -2006.535956 -2018.948712 -2030.803612 -1865.211517
88362    gdb_88363               CC(C)(C#N)C1CC1O       2.18667    1.384560    1.131020   5.0792   79.14 -0.2699  0.0452  0.3151  1192.1462  0.168949 -403.145788 -403.135832 -403.134888 -403.180409  37.199 -1924.533080 -1936.061048 -1947.322952 -1790.009583
88363    gdb_88364               CC(N)(C#N)C1CC1O       2.26527    1.390110    1.141140   4.2434   76.08 -0.2582  0.0383  0.2965  1163.1399  0.158368 -419.195357 -419.185727 -419.184783 -419.229354  36.437 -1807.033902 -1817.877258 -1828.546166 -1678.496214
88364    gdb_88365               CC(O)(C#C)C1CC1O       2.27692    1.414310    1.153620   2.5762   77.32 -0.2560  0.0463  0.3023  1158.7382  0.156122 -422.970297 -422.960644 -422.959700 -423.004153  37.309 -1826.681837 -1837.511387 -1848.180295 -1698.415859
88365    gdb_88366               CC(O)(C#N)C1CC1O       2.30614    1.417100    1.163100   5.2328   72.21 -0.2866  0.0290  0.3156  1132.4133  0.145817 -439.078745 -439.069446 -439.068501 -439.112468  35.184 -1746.129761 -1756.292269 -1766.367554 -1624.157699
88366    gdb_88367               CC1CC1C(C)(C)C#C       2.02453    1.356290    1.204090   0.4778   91.22 -0.2541  0.0561  0.3102  1248.9509  0.202760 -351.115734 -351.105167 -351.104223 -351.150361  40.558 -2190.611329 -2204.422802 -2217.463694 -2036.599285
88367    gdb_88368               CC1CC1C(C)(C)C#N       2.05733    1.367700    1.218810   3.7415   85.82 -0.2787  0.0393  0.3180  1220.1610  0.192610 -367.225494 -367.215254 -367.214310 -367.260015  38.451 -2110.882545 -2124.010033 -2136.457929 -1963.181359
88368    gdb_88369               CC1CC1C(C)(N)C#N       2.07135    1.377350    1.224570   2.6639   82.62 -0.2642  0.0316  0.2958  1194.2938  0.181685 -383.270807 -383.260695 -383.259751 -383.305266  37.988 -1990.712689 -2003.031318 -2014.886218 -1849.349972
88369    gdb_88370               CC1CC1C(C)(O)C#C       2.05222    1.367370    1.205330   1.2667   83.95 -0.2611  0.0366  0.2977  1206.1181  0.178999 -387.042466 -387.032096 -387.031152 -387.077072  39.400 -2008.301766 -2020.459126 -2032.314026 -1867.391483
88370    gdb_88371               CC1CC1C(C)(O)C#N       2.08494    1.381300    1.220710   3.4414   78.78 -0.2822  0.0192  0.3014  1176.9418  0.168747 -403.150399 -403.140387 -403.139443 -403.184900  37.297 -1927.426524 -1938.919351 -1950.181255 -1792.827726
88371    gdb_88372               CC1CN1C(C)(C)C#C       2.08019    1.473320    1.142620   1.1616   88.47 -0.2191  0.0521  0.2712  1222.0740  0.190311 -367.145783 -367.135220 -367.134275 -367.181013  39.985 -2060.863175 -2073.787978 -2086.235247 -1913.606893
88372    gdb_88373               CC1CN1C(C)(C)C#N       2.08904    1.509180    1.157940   3.8379   83.17 -0.2363  0.0342  0.2705  1189.1176  0.180109 -383.254662 -383.244453 -383.243509 -383.289594  37.912 -1980.581556 -1992.839317 -2004.694217 -1839.515651
88373    gdb_88374               CC1NC1C(C)(C)C#N       2.08727    1.390850    1.197100   4.9631   82.67 -0.2582  0.0409  0.2991  1205.7269  0.180986 -383.267851 -383.257603 -383.256659 -383.302866  37.722 -1988.857773 -2001.091060 -2012.945961 -1847.843950
88374    gdb_88375               CC1NC1C(C)(N)C#N       2.10439    1.406790    1.192890   3.8599   79.37 -0.2598  0.0344  0.2942  1182.2608  0.170275 -399.313465 -399.303403 -399.302459 -399.348292  37.162 -1868.876797 -1880.337621 -1891.599525 -1734.122377
88375    gdb_88376               CC1NC1C(C)(O)C#C       2.08756    1.393210    1.172300   1.5933   80.65 -0.2486  0.0401  0.2887  1195.9258  0.167583 -403.084761 -403.074425 -403.073480 -403.120041  38.544 -1886.238088 -1897.527603 -1908.788879 -1752.128120
88376    gdb_88377               CC1NC1C(C)(O)C#N       2.12791    1.431330    1.162750   4.6144   75.56 -0.2684  0.0246  0.2929  1170.2167  0.157531 -419.192833 -419.182943 -419.181998 -419.227965  36.278 -1805.450070 -1816.130273 -1826.798553 -1677.624604
88377    gdb_88378               CC1OC1C(C)(C)C#C       2.07538    1.392340    1.192240   1.8327   84.21 -0.2584  0.0520  0.3104  1211.9441  0.178388 -387.041601 -387.031115 -387.030171 -387.076671  39.062 -2007.758971 -2019.843539 -2031.698439 -1867.139852
88378    gdb_88379               CC1OC1C(C)(C)C#N       2.11057    1.406160    1.205270   4.3288   78.94 -0.2737  0.0342  0.3080  1183.3879  0.168118 -403.150777 -403.140582 -403.139638 -403.185858  37.023 -1927.663722 -1939.041716 -1950.303620 -1793.428880
88379    gdb_88380               CC1OC1C(C)(N)C#N       2.13726    1.418180    1.185720   4.6094   75.62 -0.2636  0.0276  0.2912  1165.9293  0.157176 -419.192463 -419.182422 -419.181478 -419.227400  36.562 -1805.217891 -1815.803341 -1826.472249 -1677.270061
88380    gdb_88381               CC1OC1C(C)(O)C#C       2.11201    1.400960    1.199350   1.5185   76.92 -0.2642  0.0320  0.2962  1167.5915  0.154704 -422.967892 -422.957671 -422.956727 -423.002782  37.837 -1825.172677 -1835.645803 -1846.314711 -1697.555545
88381    gdb_88382               CC1OC1C(C)(O)C#N       2.14994    1.422350    1.198350   3.6899   71.90 -0.2819  0.0139  0.2958  1143.1480  0.144354 -439.074957 -439.065036 -439.064092 -439.110120  35.784 -1743.752757 -1753.524955 -1763.600867 -1622.684308
88382    gdb_88383               CN1CC1C(C)(C)C#C       2.06844    1.385190    1.231420   1.0937   88.14 -0.2161  0.0504  0.2665  1209.8208  0.190935 -367.146159 -367.135709 -367.134765 -367.180640  39.643 -2061.099119 -2074.094830 -2086.542726 -1913.372832
88383    gdb_88384               CN1CC1C(C)(C)C#N       2.13045    1.448620    1.130390   4.0826   82.84 -0.2329  0.0355  0.2683  1203.2606  0.180682 -383.251124 -383.240978 -383.240033 -383.285845  37.566 -1978.361429 -1990.658723 -2002.512996 -1837.163119
88384    gdb_88385               CN1CC1C(C)(N)C#N       2.17924    1.440970    1.138650   4.3661   79.53 -0.2310  0.0253  0.2563  1180.0390  0.169441 -399.294714 -399.284630 -399.283686 -399.329398  37.292 -1857.110375 -1868.557395 -1879.819299 -1722.266221
88385    gdb_88386               CN1CC1C(C)(O)C#C       2.09718    1.396680    1.235730   1.5663   80.97 -0.2225  0.0290  0.2514  1166.3878  0.167159 -403.072059 -403.061834 -403.060890 -403.106453  38.470 -1878.267469 -1889.626637 -1900.888541 -1743.601527
88386    gdb_88387               CN1CC1C(C)(O)C#N       2.12712    1.408220    1.254140   2.1429   75.83 -0.2383  0.0107  0.2490  1137.5636  0.156832 -419.179081 -419.169209 -419.168265 -419.213348  36.399 -1796.820566 -1807.512064 -1818.180972 -1668.452305
88387    gdb_88388               CC(C)(C=O)C1CC1O       2.36978    1.243140    1.088870   3.9874   79.14 -0.2352 -0.0107  0.2245  1236.6012  0.179449 -424.217819 -424.207621 -424.206677 -424.252651  37.999 -1981.661499 -1993.926163 -2005.781063 -1840.637009
88388    gdb_88389               CC(O)(C=O)C1CC1O       2.21232    1.391000    1.211260   3.0338   71.81 -0.2370 -0.0203  0.2168  1140.7147  0.156036 -460.152535 -460.142828 -460.141884 -460.187267  36.094 -1804.361969 -1815.157006 -1825.825914 -1676.389666
88389    gdb_88390               CC1CC1C(C)(C)C=O       2.05382    1.368640    1.144810   2.5299   85.73 -0.2469 -0.0213  0.2256  1252.4153  0.202913 -388.293068 -388.282526 -388.281582 -388.328389  39.279 -2165.214157 -2179.040690 -2192.081582 -2011.381581
88390    gdb_88391               CC1CC1C(C)(O)C=O       2.18217    1.281750    1.146500   1.4457   79.18 -0.2457 -0.0304  0.2153  1232.7348  0.179119 -424.221788 -424.211459 -424.210515 -424.257410  38.014 -1984.152083 -1996.334542 -2008.189442 -1843.623325
88391    gdb_88392               CC1CN1C(C)(C)C=O       2.07761    1.452640    1.172310   1.9416   83.38 -0.2185 -0.0252  0.1933  1205.7166  0.190259 -404.327813 -404.317268 -404.316324 -404.363111  38.848 -2038.412786 -2051.348256 -2063.796152 -1890.943151
88392    gdb_88393               CC1NC1C(C)(O)C=O       2.52371    1.199950    1.081170   1.6298   75.86 -0.2436 -0.0296  0.2140  1234.2283  0.167761 -440.264054 -440.253799 -440.252854 -440.299660  37.295 -1862.070207 -1873.409922 -1884.671198 -1727.908782
88393    gdb_88394               CC1OC1C(C)(C)C=O       2.12702    1.387890    1.151210   2.3440   78.67 -0.2456 -0.0222  0.2235  1208.4429  0.178462 -424.222474 -424.211990 -424.211046 -424.258025  37.884 -1984.582554 -1996.667750 -2008.522650 -1844.009243
88394    gdb_88395               CC1OC1C(C)(O)C=O       2.46055    1.170160    1.127920   2.0056   72.38 -0.2497 -0.0388  0.2109  1220.1406  0.155116 -460.146824 -460.136817 -460.135873 -460.182119  36.376 -1800.778265 -1811.385050 -1822.053958 -1673.159250
88395    gdb_88396               CN1CC1C(C)(C)C=O       2.11839    1.381170    1.167450   1.9368   83.03 -0.2296 -0.0264  0.2032  1215.3492  0.190959 -404.323733 -404.313316 -404.312372 -404.358920  38.376 -2035.852549 -2048.868341 -2061.316237 -1888.313260
88396    gdb_88397               CN1CC1C(C)(O)C=O       2.09732    1.419000    1.223380   1.7917   75.87 -0.2323 -0.0355  0.1968  1154.9728  0.166835 -440.249679 -440.239342 -440.238398 -440.285148  37.476 -1853.049765 -1864.338024 -1875.599928 -1718.802372
88397    gdb_88398                CC1CC1C(C=O)C#C       2.09590    1.325860    0.890760   2.2575   82.82 -0.2484 -0.0299  0.2185  1324.8546  0.155805 -385.850013 -385.839968 -385.839024 -385.885834  35.911 -1887.878397 -1898.462591 -1909.131499 -1761.101498
88398    gdb_88399                CC1CC1C(C=O)C#N       2.07922    1.343290    0.899440   3.3580   77.48 -0.2719 -0.0509  0.2210  1293.5557  0.145529 -401.956096 -401.946440 -401.945496 -401.991634  33.851 -1805.842263 -1815.781378 -1825.857290 -1685.265153
88399    gdb_88400                CC1CN1C(C=O)C#C       2.28363    1.223690    0.986000   3.4608   79.94 -0.2359 -0.0291  0.2067  1269.1426  0.143902 -401.881344 -401.871575 -401.870631 -401.916683  34.995 -1758.934710 -1768.802916 -1778.878828 -1638.232726
88400    gdb_88401                CC1CN1C(C=O)C#N       2.65979    1.219530    0.989510   4.5837   73.86 -0.2602 -0.0452  0.2149  1224.4633  0.133360 -417.987209 -417.977787 -417.976843 -418.022290  32.985 -1676.761779 -1685.958551 -1695.441467 -1562.275272
88401    gdb_88402                CC1NC1C(C=O)C#C       2.16791    1.324370    0.953970   1.6673   78.47 -0.2445 -0.0316  0.2130  1268.8307  0.144441 -401.891026 -401.881245 -401.880300 -401.926563  34.877 -1765.010252 -1774.870928 -1784.946213 -1644.432515
88402    gdb_88403                CC1NC1C(C=O)C#N       2.22044    1.328670    0.959230   3.6130   73.38 -0.2626 -0.0517  0.2109  1241.3793  0.134048 -417.997344 -417.987892 -417.986948 -418.032782  32.895 -1683.121583 -1692.299529 -1701.782445 -1568.859096
88403    gdb_88404                CC1OC1C(C=O)C#C       2.19274    1.331070    0.962070   2.8420   74.74 -0.2597 -0.0371  0.2226  1247.0568  0.131543 -421.773586 -421.763895 -421.762951 -421.809064  34.153 -1703.586534 -1712.615133 -1722.098049 -1589.709338
88404    gdb_88405                CC1OC1C(C=O)C#N       2.25672    1.335400    0.965210   3.6132   69.78 -0.2821 -0.0575  0.2246  1220.2141  0.121148 -437.878811 -437.869445 -437.868501 -437.914130  32.191 -1621.011997 -1629.355356 -1638.245276 -1513.412401
88405    gdb_88406                CN1CC1C(C=O)C#C       2.11998    1.371340    0.907670   2.1615   79.76 -0.2355 -0.0365  0.1990  1282.5878  0.144028 -401.880119 -401.870298 -401.869354 -401.915589  34.897 -1758.166011 -1768.001587 -1778.077499 -1637.546231
88406    gdb_88407                CN1CC1C(C=O)C#N       2.10271    1.391150    0.916620   2.3517   74.55 -0.2508 -0.0576  0.1932  1251.6386  0.133659 -417.985261 -417.975791 -417.974847 -418.020548  32.885 -1675.539391 -1684.706043 -1694.188959 -1561.182151
88407    gdb_88408                OC1CC1C(C=O)C#C       2.33381    1.365540    0.940420   2.4071   74.82 -0.2521 -0.0486  0.2034  1224.8343  0.132970 -421.778004 -421.768816 -421.767872 -421.812250  33.757 -1706.358868 -1715.703105 -1725.186021 -1591.708581
88408    gdb_88409                OC1CC1C(C=O)C#N       2.43119    1.219240    0.901660   6.5895   70.09 -0.2668 -0.0393  0.2275  1258.3188  0.122011 -437.879711 -437.870472 -437.869528 -437.914750  32.386 -1621.576755 -1629.999808 -1638.889728 -1513.801457
88409    gdb_88410                CC1CC1C(C=O)C=O       1.88509    1.331350    0.905410   3.2225   77.81 -0.2477 -0.0525  0.1952  1327.1182  0.155768 -423.026283 -423.016258 -423.015314 -423.062916  34.737 -1861.813555 -1872.409672 -1883.078580 -1735.290171
88410    gdb_88411                CC1CC1N(C=N)C=O       2.54399    1.234680    0.964700   5.4729   78.95 -0.2388 -0.0159  0.2228  1269.0850  0.158258 -419.208576 -419.199083 -419.198139 -419.243459  34.076 -1815.328944 -1826.258268 -1836.927176 -1687.347228
88411    gdb_88412                CC1CC1N(C=O)C=O       2.58255    1.228020    0.966930   5.9432   74.02 -0.2485 -0.0342  0.2143  1249.1157  0.145809 -439.108581 -439.099267 -439.098323 -439.143156  33.175 -1764.852120 -1775.005215 -1785.081127 -1643.414696
88412    gdb_88413                CC1CN1C(C=O)C=O       2.05284    1.378030    0.920050   2.9369   74.26 -0.2460 -0.0515  0.1945  1277.4040  0.143625 -439.062600 -439.052952 -439.052008 -439.098002  33.773 -1735.998628 -1745.942136 -1756.018048 -1615.080154
88413    gdb_88414                CC1NC1C(C=O)C=O       2.12683    1.178860    0.921590   2.6179   73.66 -0.2516 -0.0450  0.2066  1324.0528  0.144458 -439.072699 -439.062909 -439.061965 -439.109168  33.750 -1742.335842 -1752.190243 -1762.266155 -1622.086920
88414    gdb_88415                CC1OC1C(C=O)C=O       2.18042    1.191130    0.918900   2.0110   69.82 -0.2580 -0.0510  0.2070  1301.8010  0.131432 -458.954743 -458.944953 -458.944009 -458.991774  33.118 -1680.588329 -1689.554177 -1699.037093 -1567.429631
88415    gdb_88416                CN1CC1C(C=O)C=O       1.91675    1.371250    0.921890   2.0983   75.15 -0.2404 -0.0586  0.1818  1284.9954  0.143975 -439.056050 -439.046213 -439.045269 -439.092399  33.750 -1731.888444 -1741.713353 -1751.789265 -1611.564221
88416    gdb_88417                OC1CC1C(C=O)C=O       2.75982    1.173470    0.966290   2.2002   69.18 -0.2407 -0.0549  0.1858  1223.9017  0.132821 -458.951270 -458.942108 -458.941164 -458.987275  32.499 -1678.408990 -1687.768914 -1697.251830 -1564.606468
88417    gdb_88418                OC1CC1N(C=N)C=O       2.45505    1.399440    1.012100   1.9365   71.93 -0.2556 -0.0340  0.2215  1167.1596  0.136098 -455.147869 -455.139331 -455.138386 -455.181274  31.620 -1640.901522 -1650.652384 -1660.134673 -1525.107286
88418    gdb_88419                OC1CC1N(C=O)C=O       2.66984    1.281080    0.977990   7.0539   67.23 -0.2439 -0.0284  0.2155  1185.7667  0.122072 -475.029039 -475.019978 -475.019034 -475.063333  31.978 -1578.605566 -1587.139688 -1596.029608 -1470.106750
88419    gdb_88420                CC1(CC1O)C1CC1O       2.69928    1.215810    0.983700   2.0340   78.96 -0.2417  0.0716  0.3133  1271.0369  0.180574 -424.184824 -424.175051 -424.174107 -424.219082  37.388 -1960.956840 -1973.488195 -1985.343095 -1819.572160
88420    gdb_88421                CC1CC1(C)C1CC1O       2.99378    1.080940    0.994660   1.8047   85.67 -0.2288  0.0810  0.3098  1339.0719  0.203719 -388.262011 -388.251790 -388.250846 -388.296940  38.876 -2145.725610 -2159.753574 -2172.794466 -1991.647050
88421    gdb_88422                CC1CC1(C)C1CN1C       3.05588    1.071870    0.979720   1.3773   89.85 -0.2165  0.0856  0.3021  1372.6769  0.215763 -368.370976 -368.360665 -368.359720 -368.405737  39.019 -2201.831190 -2216.691230 -2230.324491 -2040.909644
88422    gdb_88423                CC1OC1C1(C)CC1C       2.29337    1.232810    1.103120   1.7239   85.68 -0.2514  0.0875  0.3389  1292.4910  0.203507 -388.266147 -388.255995 -388.255051 -388.301276  38.278 -2148.320987 -2162.392249 -2175.433141 -1994.367929
88423    gdb_88424                CC1CC1(O)C1CC1O       3.26433    1.109270    0.993040   2.8731   78.92 -0.2356  0.0680  0.3036  1291.2879  0.180734 -424.192077 -424.182451 -424.181506 -424.226207  37.026 -1965.508163 -1978.131761 -1989.986034 -1824.043161
88424    gdb_88425                CC1CC1(O)C1CN1C       2.79413    1.166440    1.044960   1.2388   83.52 -0.2166  0.0608  0.2774  1287.4698  0.192197 -404.297900 -404.287947 -404.287002 -404.332550  37.636 -2019.642109 -2032.949065 -2045.396333 -1871.765848
88425    gdb_88426                CC1NC1C1(O)CC1C       2.86047    1.124480    1.016310   2.5729   83.62 -0.2214  0.0688  0.2901  1318.0644  0.193194 -404.313964 -404.304291 -404.303346 -404.348132  37.313 -2029.722414 -2043.205072 -2055.652341 -1881.543693
88426    gdb_88427                CC1OC1C1(O)CC1C       2.94109    1.129320    1.009420   1.5496   79.94 -0.2337  0.0865  0.3202  1301.9949  0.180198 -424.196372 -424.186690 -424.185746 -424.230620  36.826 -1968.203314 -1980.791772 -1992.646672 -1826.812358
88427    gdb_88428                CC1CC1C1(C)CC1C       2.34306    1.146610    1.092040   0.1349   92.93 -0.2404  0.0896  0.3300  1353.8832  0.227792 -352.336503 -352.326200 -352.325256 -352.371502  39.774 -2328.803243 -2344.557484 -2358.784368 -2161.653671
88428    gdb_88429                CC1CC1C1(C)CC1O       2.42767    1.150790    1.093630   1.3602   85.83 -0.2376  0.0810  0.3186  1301.7402  0.204041 -388.260462 -388.250386 -388.249442 -388.295083  38.689 -2144.753598 -2158.872551 -2171.913443 -1990.481766
88429    gdb_88430                CC1CC1C1(C)CN1C       2.21646    1.293320    1.102510   1.3401   89.71 -0.2173  0.0814  0.2987  1295.0707  0.215917 -368.370777 -368.360634 -368.359690 -368.405915  38.869 -2201.706315 -2216.671777 -2230.305665 -2041.021341
88430    gdb_88431                CC1CC1C1(C)OC1C       2.07220    1.508520    1.097340   1.6869   85.93 -0.2546  0.0832  0.3378  1249.8860  0.203448 -388.270818 -388.260657 -388.259713 -388.305545  38.420 -2151.252082 -2165.317696 -2178.358588 -1997.046765
88431    gdb_88432                CC1CC1C1(O)CC1C       2.79323    1.128240    0.979870   1.2539   86.86 -0.2376  0.0757  0.3132  1354.7140  0.203965 -388.264857 -388.254727 -388.253782 -388.299882  38.698 -2147.511501 -2161.596568 -2174.636832 -1993.493182
88432    gdb_88433                CC1CC1C1(O)CC1O       2.77724    1.149430    1.014210   2.2523   79.62 -0.2387  0.0716  0.3102  1285.1218  0.180503 -424.187363 -424.177627 -424.176683 -424.221757  37.383 -1962.550085 -1975.104658 -1986.959558 -1821.250746
88433    gdb_88434                CC1CN1C1(C)CC1C       2.49280    1.194700    1.107870   1.1852   90.69 -0.2097  0.0901  0.2998  1307.7783  0.215389 -368.373439 -368.363140 -368.362196 -368.408348  39.211 -2203.376744 -2218.244315 -2231.878203 -2042.548070
88434    gdb_88435                CC1CN1C1(C)CC1O       2.45376    1.249980    1.161790   3.1630   82.94 -0.2181  0.0832  0.3012  1226.3395  0.192235 -404.299941 -404.290274 -404.289330 -404.334039  37.351 -2020.922855 -2034.409278 -2046.857174 -1872.700209
88435    gdb_88436                CC1NC1(C)C1CC1O       2.99472    1.101610    1.018400   2.6538   82.92 -0.2287  0.0713  0.3000  1311.0538  0.192259 -404.307961 -404.297857 -404.296913 -404.343378  37.944 -2025.955477 -2039.167679 -2051.615575 -1878.560516
88436    gdb_88437                CC1NC1(C)C1CN1C       2.57575    1.189580    1.066590   0.7767   86.23 -0.2228  0.0760  0.2987  1293.5054  0.204363 -384.413734 -384.403558 -384.402614 -384.448702  38.189 -2080.058048 -2094.113622 -2107.154514 -1925.643771
88437    gdb_88438                CC1OC1C1(C)NC1C       2.16128    1.397080    1.098260   1.9945   82.64 -0.2418  0.0764  0.3182  1247.9681  0.192032 -404.312487 -404.302404 -404.301460 -404.347529  37.527 -2028.795583 -2042.020963 -2054.468859 -1881.165305
88438    gdb_88439                CC1NC1C1(C)CC1O       2.47983    1.156510    1.101430   1.7899   82.44 -0.2340  0.0785  0.3125  1276.4840  0.192563 -404.305530 -404.295464 -404.294520 -404.340438  37.926 -2024.430003 -2037.666050 -2050.113946 -1876.715639
88439    gdb_88440                CC1NC1C1(C)CN1C       2.28541    1.279050    1.113340   2.0645   86.45 -0.2184  0.0692  0.2876  1272.3787  0.204623 -384.415103 -384.405105 -384.404161 -384.449755  38.024 -2080.917108 -2095.084379 -2108.125271 -1926.304538
88440    gdb_88441                CC1NC1C1(C)NC1C       2.12097    1.407820    1.089960   1.8774   86.48 -0.2342  0.0739  0.3081  1267.6906  0.204816 -384.428229 -384.418036 -384.417091 -384.463457  38.257 -2089.153791 -2103.198697 -2116.238962 -1934.902666
88441    gdb_88442                CC1NC1C1(C)OC1C       2.17387    1.407890    1.122150   2.6972   82.57 -0.2449  0.0680  0.3129  1236.7300  0.191903 -404.314613 -404.304472 -404.303528 -404.350490  37.614 -2030.129667 -2043.318651 -2055.766547 -1883.023360
88442    gdb_88443                CC1NC1C1(O)CC1O       2.86457    1.153070    1.043420   2.2460   76.23 -0.2246  0.0738  0.2984  1248.7530  0.169623 -440.237843 -440.228506 -440.227562 -440.271640  36.015 -1845.622568 -1857.538337 -1868.800241 -1710.325980
88443    gdb_88444                CC1OC1(C)C1CC1O       2.97126    1.155410    1.074750   2.8970   78.75 -0.2289  0.0834  0.3123  1253.5097  0.180148 -424.198427 -424.188721 -424.187776 -424.232686  36.864 -1969.492845 -1982.066243 -1993.920515 -1828.108792
88444    gdb_88445                CC1OC1(C)C1CN1C       3.09425    1.131060    1.029210   1.8390   82.94 -0.2194  0.0884  0.3078  1298.7529  0.191661 -404.304311 -404.294231 -404.293287 -404.338921  37.475 -2023.665069 -2036.892331 -2049.340228 -1875.763708
88445    gdb_88446                CC1OC1C1(C)CC1O       2.49950    1.175000    1.116980   2.8966   78.54 -0.2468  0.0735  0.3203  1247.5940  0.179748 -424.189205 -424.179252 -424.178308 -424.224170  37.166 -1963.705957 -1976.124360 -1987.979260 -1822.764925
88446    gdb_88447                CC1OC1C1(C)CN1C       2.37580    1.254210    1.128390   2.0228   82.58 -0.2270  0.0836  0.3106  1251.3992  0.191542 -404.299104 -404.289096 -404.288152 -404.333987  37.409 -2020.397630 -2033.670073 -2046.117969 -1872.667579
88447    gdb_88448                CC1OC1C1(C)OC1C       2.20122    1.416650    1.126510   2.2326   78.70 -0.2556  0.0854  0.3410  1215.3916  0.179062 -424.198429 -424.188379 -424.187435 -424.233715  36.913 -1969.494100 -1981.851635 -1993.706535 -1828.754499
88448    gdb_88449                CC1OC1C1(O)CC1O       2.94668    1.157970    1.038500   2.3453   72.48 -0.2373  0.0735  0.3108  1231.6090  0.156655 -460.119386 -460.110064 -460.109119 -460.153210  35.512 -1783.560673 -1794.597301 -1805.265582 -1655.018592
88449    gdb_88450                CN1CC1(C)C1CC1O       3.08639    1.106800    1.007870   1.2930   82.59 -0.2266  0.0727  0.2993  1302.8600  0.191871 -404.294043 -404.283965 -404.283021 -404.328835  37.952 -2017.221807 -2030.450324 -2042.898220 -1869.434652
88450    gdb_88451                CN1CC1C1(C)CC1O       2.50172    1.183830    1.114030   2.1691   82.76 -0.2142  0.0768  0.2909  1258.6820  0.192347 -404.291788 -404.281876 -404.280932 -404.326128  37.691 -2015.806774 -2029.139458 -2041.587354 -1867.735985
88451    gdb_88452                CN1CC1C1(C)CN1C       2.49112    1.199190    1.139740   0.5092   86.85 -0.2174  0.0869  0.3043  1269.6144  0.204151 -384.401311 -384.391341 -384.390397 -384.436011  37.881 -2072.262504 -2086.447345 -2099.488237 -1917.680054
88452    gdb_88453                CN1CC1C1(O)CC1O       2.23300    1.459570    1.251810   2.6703   75.75 -0.2170  0.0658  0.2828  1124.5987  0.168630 -440.218029 -440.208384 -440.207440 -440.252042  36.566 -1833.189105 -1844.911601 -1856.173505 -1698.028059
88453    gdb_88454                OC1CC1C1(O)CC1O       2.90934    1.178030    1.029050   3.6950   72.38 -0.2186  0.0568  0.2754  1216.0505  0.156680 -460.109961 -460.100495 -460.099551 -460.144095  36.104 -1777.646401 -1788.592668 -1799.261576 -1649.298847
88454    gdb_88455                CC1(CCC1)C1CC1O       2.95878    1.128050    1.066710   1.3531   85.25 -0.2430  0.0647  0.3078  1280.6172  0.205396 -388.260478 -388.251093 -388.250149 -388.294557  36.845 -2144.763639 -2159.316200 -2172.357092 -1990.151696
88455    gdb_88456                CC1(CCO1)C1CC1O       2.54245    1.373670    1.290960   3.1276   77.69 -0.2260  0.0690  0.2949  1126.7569  0.181870 -424.195525 -424.186548 -424.185604 -424.229141  34.774 -1967.671814 -1980.702666 -1992.557566 -1825.884273
88456    gdb_88457                CC1(COC1)C1CC1O       2.98160    1.134700    1.083870   3.2531   78.06 -0.2386  0.0669  0.3055  1231.2520  0.181623 -424.179900 -424.170643 -424.169699 -424.214359  35.018 -1957.866986 -1970.722135 -1982.577035 -1816.608435
88457    gdb_88458                CC1CC1C1(C)CCC1       2.63649    1.159140    1.107180   0.0863   92.31 -0.2540  0.0821  0.3361  1312.9844  0.228834 -352.338218 -352.328465 -352.327520 -352.372328  38.263 -2329.879421 -2345.978792 -2360.205049 -2162.171993
88458    gdb_88459                CC1CC1C1(C)CCO1       2.56045    1.297640    1.208900   1.5709   85.34 -0.2445  0.0783  0.3228  1211.7802  0.205003 -388.269644 -388.260080 -388.259135 -388.303857  36.564 -2150.515386 -2164.955623 -2177.995888 -1995.987530
88459    gdb_88460                CC1CC1C1(C)COC1       2.64617    1.178150    1.118310   2.0129   84.76 -0.2421  0.0701  0.3121  1262.5836  0.204986 -388.257275 -388.247651 -388.246707 -388.291683  36.463 -2142.753727 -2157.156314 -2170.197206 -1988.348235
88460    gdb_88461                CC1CC1C1(O)CCC1       2.84100    1.155470    1.118080   1.4689   85.96 -0.2437  0.0682  0.3118  1271.2748  0.205204 -388.269309 -388.259823 -388.258879 -388.303283  37.082 -2150.305171 -2164.794353 -2177.835245 -1995.627340
88461    gdb_88462                CC1CC1C1(O)COC1       2.98445    1.134450    1.091220   0.7816   78.70 -0.2513  0.0583  0.3097  1242.7355  0.181384 -424.187050 -424.177723 -424.176779 -424.221280  35.231 -1962.353675 -1975.164899 -1987.019799 -1820.951424
88462    gdb_88463                CC1CN1C1(C)COC1       2.72399    1.235220    1.171240   2.0276   81.97 -0.2250  0.0729  0.2979  1205.7692  0.192929 -404.294444 -404.285063 -404.284119 -404.328310  35.729 -2017.473438 -2031.139329 -2043.587225 -1869.105210
88463    gdb_88464                CC1NC1C1(C)CCO1       2.48783    1.330260    1.253230   2.2941   82.18 -0.2358  0.0696  0.3053  1180.9636  0.193565 -404.311938 -404.302460 -404.301516 -404.346172  35.792 -2028.451080 -2042.056103 -2054.503999 -1880.313776
88464    gdb_88465                CC1NC1C1(O)CCC1       2.77403    1.188080    1.138680   0.7732   82.09 -0.2415  0.0696  0.3111  1237.4678  0.193369 -404.310467 -404.300824 -404.299880 -404.345085  36.528 -2027.528015 -2041.029498 -2053.477394 -1879.631673
88465    gdb_88466                CC1NC1C1(O)COC1       3.04821    1.158190    1.108920   3.1882   74.94 -0.2440  0.0585  0.3025  1205.9020  0.170722 -440.236284 -440.227422 -440.226477 -440.270055  33.620 -1844.644282 -1856.858117 -1868.119393 -1709.331378
88466    gdb_88467                CC1OC1C1(C)CCC1       2.69637    1.182090    1.139380   1.6718   85.36 -0.2564  0.0818  0.3382  1260.2594  0.204612 -388.268579 -388.258967 -388.258023 -388.302745  36.730 -2149.847089 -2164.257206 -2177.298098 -1995.289740
88467    gdb_88468                CC1OC1C1(C)CCO1       2.51110    1.346410    1.265770   1.7666   78.42 -0.2449  0.0769  0.3217  1157.8006  0.180686 -424.196130 -424.186708 -424.185764 -424.230368  35.103 -1968.051457 -1980.803067 -1992.657967 -1826.654226
88468    gdb_88469                CC1OC1C1(C)COC1       2.71564    1.207750    1.148110   3.0168   77.79 -0.2438  0.0673  0.3110  1209.1823  0.180900 -424.186150 -424.176735 -424.175790 -424.220415  34.875 -1961.788917 -1974.544920 -1986.399192 -1820.408629
88469    gdb_88470                CC1OC1C1(O)CCC1       2.68452    1.320020    1.170100   1.6426   78.14 -0.2586  0.0692  0.3278  1176.5296  0.180789 -424.194649 -424.185256 -424.184312 -424.228788  35.610 -1967.122116 -1979.891924 -1991.746824 -1825.662762
88470    gdb_88471                CC1OC1C1(O)COC1       2.82305    1.233160    1.162330   2.0297   70.85 -0.2531  0.0592  0.3123  1158.9715  0.156788 -460.111431 -460.102100 -460.101156 -460.146299  33.848 -1778.568839 -1789.599820 -1800.268728 -1650.681877
88471    gdb_88472                CN1CC1C1(C)CCC1       2.74351    1.184290    1.120450   1.3164   88.99 -0.2158  0.0802  0.2960  1272.8588  0.217116 -368.368873 -368.359296 -368.358352 -368.402762  37.277 -2200.511538 -2215.832170 -2229.466058 -2039.042805
88472    gdb_88473                CN1CC1C1(C)CCO1       2.64119    1.334750    1.223600   2.0319   81.98 -0.2148  0.0761  0.2909  1172.4582  0.193245 -404.299666 -404.290261 -404.289317 -404.333677  35.609 -2020.750290 -2034.401121 -2046.849017 -1872.473051
88473    gdb_88474                CN1CC1C1(C)COC1       2.75452    1.205080    1.129540   0.7364   81.56 -0.2258  0.0676  0.2934  1222.9930  0.193339 -404.287321 -404.277899 -404.276955 -404.321444  35.427 -2013.003691 -2026.643854 -2039.091751 -1864.796733
88474    gdb_88475                CN1CC1C1(O)CCC1       2.88161    1.191550    1.162830   2.3016   82.67 -0.2131  0.0652  0.2783  1220.7401  0.193227 -404.300321 -404.290901 -404.289957 -404.334242  36.238 -2021.161308 -2034.802727 -2047.250623 -1872.827593
88475    gdb_88476                CN1CC1C1(O)COC1       3.02099    1.174210    1.139170   1.9034   75.43 -0.2219  0.0537  0.2756  1189.2183  0.169422 -440.217305 -440.208067 -440.207123 -440.251462  34.355 -1832.734788 -1844.712680 -1855.974584 -1697.664104
88476    gdb_88477                OC1CC1C1(O)CCC1       3.00364    1.179070    1.122350   3.0341   78.49 -0.2213  0.0578  0.2791  1209.7275  0.181942 -424.195346 -424.186436 -424.185492 -424.228782  35.346 -1967.559490 -1980.632385 -1992.487285 -1825.658997
88477    gdb_88478                OC1CC1C1(O)COC1       3.15537    1.156280    1.097690   1.7051   71.29 -0.2306  0.0471  0.2778  1180.1952  0.158060 -460.112197 -460.103418 -460.102473 -460.145923  33.547 -1779.049511 -1790.426877 -1801.095157 -1650.445934
88478    gdb_88479               CC1CC1C1(CC1)C#C       2.17407    1.397260    1.157350   0.6727   88.99 -0.2326  0.0513  0.2839  1211.2250  0.180677 -349.896405 -349.886861 -349.885916 -349.930631  36.770 -2053.323027 -2065.999336 -2077.853609 -1912.430314
88479    gdb_88480               CC1CC1C1(CC1)C#N       2.21947    1.399170    1.170580   3.9600   83.54 -0.2617  0.0335  0.2953  1183.6598  0.170622 -366.005251 -365.996097 -365.995153 -366.039320  34.508 -1973.020700 -1985.052558 -1996.314462 -1838.406842
88480    gdb_88481               CC1CC1C1(CN1)C#C       2.22033    1.464020    1.116150   1.9108   84.96 -0.2409  0.0423  0.2832  1188.0817  0.169520 -365.935120 -365.925775 -365.924831 -365.969136  35.710 -1929.012867 -1940.924870 -1952.186774 -1794.365751
88481    gdb_88482               CC1CC1C1(CN1)C#N       2.23831    1.478000    1.122920   4.9073   79.64 -0.2680  0.0223  0.2902  1160.8573  0.159290 -382.042660 -382.033670 -382.032725 -382.076591  33.574 -1847.891013 -1859.136602 -1869.804883 -1719.567933
88482    gdb_88483               CC1CC1C1(CO1)C#C       2.31041    1.447270    1.142250   1.5348   81.58 -0.2569  0.0247  0.2816  1162.3261  0.156756 -385.820404 -385.811173 -385.810229 -385.854333  34.915 -1869.298483 -1880.393469 -1891.062377 -1741.334337
88483    gdb_88484               CC1CC1C1(CO1)C#N       2.33079    1.451630    1.147220   3.7941   76.42 -0.2839  0.0031  0.2870  1137.7209  0.146477 -401.925733 -401.916861 -401.915917 -401.959509  32.829 -1786.789207 -1797.220289 -1807.296201 -1665.106427
88484    gdb_88485               CC1CN1C1(CC1)C#C       2.21621    1.543970    1.155640   1.4446   85.48 -0.2131  0.0481  0.2612  1159.5204  0.168415 -365.927425 -365.918061 -365.917117 -365.961333  36.057 -1924.184185 -1936.084266 -1947.346170 -1789.469298
88485    gdb_88486               CC1CN1C1(CC1)C#N       2.23662    1.556780    1.163770   4.3786   80.17 -0.2334  0.0296  0.2630  1132.6265  0.158264 -382.035369 -382.026354 -382.025410 -382.069260  33.874 -1843.315845 -1854.545746 -1865.214654 -1714.967664
88486    gdb_88487               CC1NC1C1(CC1)C#N       2.28951    1.403680    1.137620   5.2092   80.51 -0.2549  0.0359  0.2908  1175.8657  0.159171 -382.046882 -382.037826 -382.036882 -382.080998  33.713 -1850.540356 -1861.744529 -1872.413437 -1722.333365
88487    gdb_88488               CC1NC1C1(CN1)C#C       2.29963    1.454510    1.128770   2.8619   81.70 -0.2373  0.0411  0.2783  1162.7634  0.158599 -381.983611 -381.974485 -381.973541 -382.017368  34.618 -1810.837234 -1821.997482 -1832.666390 -1682.404967
88488    gdb_88489               CC1NC1C1(CN1)C#N       2.32288    1.459200    1.134860   5.0349   76.40 -0.2621  0.0209  0.2830  1137.0644  0.148303 -398.090780 -398.082017 -398.081073 -398.124375  32.507 -1729.482575 -1739.981428 -1750.057340 -1607.326025
88489    gdb_88490               CC1NC1C1(CO1)C#C       2.52823    1.296950    1.136470   2.5045   78.61 -0.2493  0.0242  0.2736  1171.8426  0.145459 -401.861507 -401.852432 -401.851488 -401.895415  34.032 -1746.486814 -1756.790512 -1766.866424 -1624.886865
88490    gdb_88491               CC1NC1C1(CO1)C#N       2.55877    1.291990    1.139590   3.7659   73.42 -0.2685  0.0022  0.2707  1148.6153  0.135097 -417.966512 -417.957769 -417.956825 -418.000299  31.997 -1663.774225 -1673.397076 -1682.879992 -1548.475721
88491    gdb_88492               CC1OC1C1(CC1)C#C       2.27540    1.417910    1.121150   2.0643   82.19 -0.2410  0.0471  0.2881  1184.2531  0.156564 -385.822035 -385.812706 -385.811762 -385.856290  35.136 -1870.321950 -1881.355441 -1892.024349 -1742.562373
88492    gdb_88493               CC1OC1C1(CC1)C#N       2.33702    1.422470    1.125120   4.5959   76.89 -0.2701  0.0282  0.2984  1158.9160  0.146355 -401.930155 -401.921170 -401.920226 -401.964326  32.969 -1789.564052 -1799.924225 -1810.000137 -1668.129138
88493    gdb_88494               CC1OC1C1(CN1)C#C       2.33948    1.452280    1.138620   1.6403   77.94 -0.2477  0.0326  0.2802  1141.9355  0.145749 -401.865828 -401.856782 -401.855838 -401.899553  33.912 -1749.198280 -1759.520176 -1769.596088 -1627.483497
88494    gdb_88495               CC1OC1C1(CN1)C#N       2.36121    1.458120    1.144360   3.3553   72.70 -0.2758  0.0114  0.2871  1116.3418  0.135429 -417.971782 -417.963093 -417.962149 -418.005353  31.825 -1667.081197 -1676.737933 -1686.220849 -1551.647152
88495    gdb_88496               CC1OC1C1(CO1)C#C       2.59328    1.292670    1.139970   1.7672   74.89 -0.2651  0.0171  0.2823  1153.0548  0.132602 -421.744755 -421.735747 -421.734802 -421.778663  33.306 -1685.494822 -1694.952010 -1704.434298 -1570.632437
88496    gdb_88497               CC1OC1C1(CO1)C#N       2.62364    1.289090    1.143120   2.2783   69.74 -0.2868 -0.0055  0.2813  1129.5245  0.122212 -437.848532 -437.839856 -437.838911 -437.882301  31.298 -1602.011652 -1610.787993 -1619.677285 -1493.439417
88497    gdb_88498               CN1CC1C1(CC1)C#C       2.21792    1.442870    1.187580   1.1227   85.81 -0.2167  0.0456  0.2622  1166.8454  0.169022 -365.928095 -365.918744 -365.917799 -365.962036  35.730 -1924.604616 -1936.512854 -1947.774131 -1789.910437
88498    gdb_88499               CN1CC1C1(CC1)C#N       2.25997    1.443700    1.199300   3.0960   80.47 -0.2328  0.0272  0.2600  1140.7337  0.158897 -382.036284 -382.027300 -382.026355 -382.070109  33.501 -1843.890016 -1855.139370 -1865.807650 -1715.500419
88499    gdb_88500               CN1CC1C1(CN1)C#C       2.22951    1.453110    1.182910   0.6185   82.28 -0.2239  0.0318  0.2557  1147.6333  0.157588 -381.965369 -381.956146 -381.955201 -381.999368  34.794 -1799.390215 -1810.489594 -1821.157875 -1671.109805
88500    gdb_88501               CN1CC1C1(CN1)C#N       2.27316    1.455640    1.196670   3.6520   76.99 -0.2397  0.0118  0.2514  1120.6297  0.147330 -398.071923 -398.063043 -398.062099 -398.105829  32.674 -1717.649638 -1728.075072 -1738.150984 -1595.688244
88501    gdb_88502               CN1CC1C1(CO1)C#C       2.36851    1.504270    1.159980   1.4852   78.32 -0.2267  0.0178  0.2446  1121.0679  0.145002 -401.849784 -401.840721 -401.839777 -401.883511  33.911 -1739.130526 -1749.441754 -1759.517666 -1617.416998
88502    gdb_88503               CN1CC1C1(CO1)C#N       2.39210    1.508420    1.163630   3.7990   73.18 -0.2422 -0.0044  0.2379  1097.3467  0.134547 -417.954064 -417.945303 -417.944358 -417.987775  31.911 -1655.962993 -1665.574548 -1675.056837 -1540.616799
88503    gdb_88504               OC1CC1C1(CC1)C#C       2.26798    1.459890    1.161210   1.9286   81.99 -0.2255  0.0374  0.2629  1148.9092  0.157134 -385.819558 -385.810447 -385.809503 -385.853168  35.390 -1868.767610 -1879.937898 -1890.606806 -1740.603289
88504    gdb_88505               OC1CC1C1(CC1)C#N       2.32516    1.464460    1.183520   3.9844   76.45 -0.2422  0.0241  0.2663  1118.7858  0.146803 -401.927349 -401.918465 -401.917521 -401.961084  33.349 -1787.803261 -1798.226813 -1808.302725 -1666.094753
88505    gdb_88506               OC1CC1C1(CN1)C#C       2.44149    1.363820    1.156560   1.8697   77.98 -0.2416  0.0382  0.2799  1140.7383  0.146027 -401.858888 -401.849943 -401.848999 -401.892721  34.268 -1744.843368 -1755.228642 -1765.304554 -1623.196356
88506    gdb_88507               OC1CC1C1(CN1)C#N       2.51059    1.331610    1.157300   4.0793   72.71 -0.2628  0.0198  0.2826  1122.3029  0.135896 -417.965947 -417.957423 -417.956479 -417.999473  32.063 -1663.419682 -1673.179957 -1682.662873 -1547.957399
88507    gdb_88508               OC1CC1C1(CO1)C#C       2.50806    1.382660    1.178600   2.7262   74.42 -0.2360  0.0162  0.2522  1112.0312  0.133378 -421.742147 -421.733427 -421.732483 -421.775521  33.420 -1683.858278 -1693.496189 -1702.979105 -1568.660803
88508    gdb_88509               OC1CC1C1(CO1)C#N       2.52126    1.389270    1.182000   4.6123   69.23 -0.2523 -0.0051  0.2472  1087.8632  0.123020 -437.846082 -437.837675 -437.836731 -437.879363  31.408 -1600.474255 -1609.419395 -1618.309315 -1491.595796
88509    gdb_88510               CC1CC1C1(CC1)C=O       2.61325    1.184600    1.059400   2.9036   82.93 -0.2437 -0.0199  0.2238  1260.5380  0.181176 -387.076550 -387.067197 -387.066253 -387.111219  35.258 -2029.689783 -2042.485319 -2054.340219 -1888.819033
88510    gdb_88511               CC1CC1C1(CN1)C=O       2.25899    1.398490    1.173710   2.9360   80.00 -0.2446 -0.0265  0.2181  1172.0273  0.170001 -403.116361 -403.107191 -403.106246 -403.150410  34.385 -1906.067373 -1918.088563 -1929.349839 -1771.184941
88511    gdb_88512               CC1CC1C1(CO1)C=O       2.26729    1.402050    1.174520   2.1234   76.39 -0.2572 -0.0397  0.2175  1155.4121  0.157050 -422.998357 -422.989283 -422.988339 -423.032378  33.690 -1844.289739 -1855.482617 -1866.151525 -1716.127301
88512    gdb_88513               CC1CN1C1(CC1)C=O       2.49508    1.307750    1.132290   2.4292   80.75 -0.2229 -0.0251  0.1978  1191.3644  0.168789 -403.109801 -403.100517 -403.099573 -403.144036  34.694 -1901.950914 -1913.900567 -1925.162471 -1767.185198
88513    gdb_88514               CC1NC1C1(CC1)C=O       2.49472    1.250310    1.104100   3.9492   80.02 -0.2355 -0.0181  0.2174  1217.1486  0.169737 -403.121962 -403.112640 -403.111696 -403.156660  34.482 -1909.582051 -1921.507859 -1932.769763 -1775.106872
88514    gdb_88515               CC1NC1C1(CN1)C=O       2.13667    1.545850    1.169220   2.7055   76.04 -0.2454 -0.0227  0.2227  1135.2669  0.158925 -419.167423 -419.158395 -419.157451 -419.201401  33.311 -1789.505066 -1800.726182 -1811.395090 -1660.955455
88515    gdb_88516               CC1NC1C1(CO1)C=O       2.37312    1.323580    1.139550   1.5577   73.30 -0.2539 -0.0376  0.2162  1165.8272  0.145799 -439.044016 -439.035063 -439.034119 -439.078125  32.734 -1724.337001 -1734.716628 -1744.792540 -1602.607158
88516    gdb_88517               CC1OC1C1(CC1)C=O       2.51492    1.276120    1.106640   3.0705   76.34 -0.2471 -0.0257  0.2214  1192.6176  0.156929 -423.005375 -422.996175 -422.995231 -423.039805  33.733 -1848.693597 -1859.807409 -1870.476317 -1720.787810
88517    gdb_88518               CC1OC1C1(CN1)C=O       2.16844    1.544720    1.175480   1.1930   72.28 -0.2527 -0.0305  0.2221  1116.2929  0.145948 -439.048983 -439.039986 -439.039042 -439.083065  32.682 -1727.453838 -1737.805854 -1747.881766 -1605.707052
88518    gdb_88519               CC1OC1C1(CO1)C=O       2.56139    1.273260    1.110360   3.8113   68.72 -0.2549 -0.0513  0.2036  1158.5908  0.132477 -458.919704 -458.910616 -458.909672 -458.954586  32.263 -1658.601041 -1668.007401 -1677.490317 -1544.093826
88519    gdb_88520               CN1CC1C1(CC1)C=O       2.56063    1.242050    1.144250   1.5350   79.99 -0.2329 -0.0281  0.2048  1193.5534  0.169320 -403.107689 -403.098429 -403.097485 -403.142496  34.270 -1900.625615 -1912.590329 -1923.852233 -1766.218834
88520    gdb_88521               CN1CC1C1(CN1)C=O       2.26314    1.470390    1.211730   2.1209   76.66 -0.2274 -0.0325  0.1949  1123.2741  0.158239 -419.147267 -419.138249 -419.137304 -419.181135  33.401 -1776.856994 -1788.084385 -1798.752666 -1648.238357
88521    gdb_88522               CN1CC1C1(CO1)C=O       2.18971    1.592970    1.195580   2.9712   72.93 -0.2312 -0.0421  0.1891  1098.7042  0.145100 -439.031129 -439.022118 -439.021174 -439.065298  32.688 -1716.250293 -1726.593524 -1736.669436 -1594.558100
88522    gdb_88523               OC1CC1C1(CC1)C=O       2.53238    1.309910    1.090000   3.8383   76.62 -0.2412 -0.0122  0.2290  1182.6735  0.157621 -422.999614 -422.990556 -422.989611 -423.033764  33.982 -1845.078518 -1856.281436 -1866.949717 -1716.997028
88523    gdb_88524               OC1CC1C1(CN1)C=O       2.31678    1.374390    1.162130   1.8186   72.44 -0.2437 -0.0247  0.2190  1135.8447  0.146449 -439.043442 -439.034674 -439.033729 -439.077311  32.888 -1723.976811 -1734.472527 -1744.547811 -1602.096365
88524    gdb_88525               OC1CC1C1(CO1)C=O       2.31329    1.425580    1.198410   3.3796   68.83 -0.2411 -0.0425  0.1986  1100.5962  0.133546 -458.923891 -458.915231 -458.914287 -458.957622  32.212 -1661.228421 -1670.903355 -1680.386271 -1545.998943
88525    gdb_88526              CC1CC1C12CC(C1)C2       3.16196    1.201070    1.080300   0.2245   90.30 -0.2574  0.0885  0.3459  1252.2362  0.207021 -351.096420 -351.087918 -351.086974 -351.130023  33.875 -2178.491620 -2193.598899 -2206.639791 -2023.837007
88526    gdb_88527              CC1CC1C12CC(C1)O2       3.21014    1.302530    1.156590   1.6659   83.28 -0.2326  0.0822  0.3148  1163.3267  0.182527 -387.013603 -387.005345 -387.004400 -387.046434  32.849 -1990.189974 -2003.672633 -2015.526905 -1848.165862
88527    gdb_88528              CC1CC1C12CN(C1)C2       3.24651    1.192690    1.072500   2.0847   86.13 -0.2246  0.0782  0.3028  1235.9846  0.195513 -367.120045 -367.111654 -367.110710 -367.153675  32.994 -2044.712349 -2059.000101 -2071.447997 -1896.452052
88528    gdb_88529              CC1CN1C12CC(C1)C2       3.20700    1.281950    1.145540   1.1465   87.31 -0.2187  0.0911  0.3098  1185.3187  0.195028 -367.133884 -367.125594 -367.124649 -367.167095  33.100 -2053.396446 -2067.747577 -2080.194845 -1904.873223
88529    gdb_88530              CC1CN1C12CN(C1)C2       3.29180    1.273370    1.137330   2.2422   83.31 -0.2248  0.0792  0.3040  1169.1064  0.183527 -383.158939 -383.150758 -383.149814 -383.192111  32.209 -1920.514512 -1934.044861 -1945.899761 -1778.344191
88530    gdb_88531              CC1NC1C12CC(C1)O2       3.28305    1.276300    1.141220   1.6027   79.64 -0.2304  0.0700  0.3004  1156.4531  0.170876 -403.052636 -403.044286 -403.043342 -403.086566  32.153 -1866.079362 -1878.615109 -1889.877013 -1731.122256
88531    gdb_88532              CC1OC1C12CC(C1)C2       3.32844    1.193780    1.084740   1.6994   83.36 -0.2555  0.0936  0.3491  1215.9078  0.182932 -387.022694 -387.014412 -387.013467 -387.056082  32.273 -1995.894658 -2009.362257 -2021.216529 -1854.220069
88532    gdb_88533              CC1OC1C12CC(C1)O2       3.37157    1.268510    1.144750   2.2468   76.41 -0.2411  0.0779  0.3190  1142.6803  0.158122 -422.936314 -422.928136 -422.927192 -422.970092  31.327 -1805.357198 -1817.112324 -1827.781232 -1677.042275
88533    gdb_88534              CC1OC1C12CN(C1)C2       3.41598    1.187390    1.077910   2.1249   79.18 -0.2298  0.0808  0.3106  1198.4729  0.171340 -403.045367 -403.037179 -403.036234 -403.078798  31.436 -1861.517999 -1874.155402 -1885.416679 -1726.247766
88534    gdb_88535              CN1CC1C12CC(C1)C2       3.29245    1.227140    1.111910   1.1842   86.95 -0.2195  0.0889  0.3083  1205.2528  0.195296 -367.126916 -367.118597 -367.117653 -367.160184  32.867 -2049.023963 -2063.356896 -2075.804792 -1900.536508
88535    gdb_88536              CN1CC1C12CC(C1)O2       3.35213    1.318800    1.182290   1.7900   79.86 -0.2226  0.0842  0.3068  1124.3086  0.170759 -403.043213 -403.035119 -403.034175 -403.075804  31.878 -1860.166344 -1872.862734 -1884.124638 -1724.369004
88536    gdb_88537              CN1CC1C12CN(C1)C2       3.38668    1.217670    1.103340   1.0473   82.80 -0.2205  0.0754  0.2959  1189.2162  0.183753 -383.150024 -383.141812 -383.140868 -383.183363  31.994 -1914.920270 -1928.431166 -1940.286066 -1772.854742
88537    gdb_88538              OC1CC1C12CC(C1)C2       3.25137    1.253640    1.127830   1.5408   83.21 -0.2526  0.0782  0.3308  1174.0082  0.183366 -387.019782 -387.011605 -387.010660 -387.052933  32.612 -1994.067352 -2007.600839 -2019.455111 -1852.244043
88538    gdb_88539              OC1CC1C12CC(C1)O2       3.29159    1.383530    1.225570   2.9899   75.82 -0.2286  0.0718  0.3005  1075.3509  0.159321 -422.939218 -422.931553 -422.930609 -422.971385  31.060 -1807.179484 -1819.256523 -1829.925431 -1677.853644
88539    gdb_88540              OC1CC1C12CN(C1)C2       3.34410    1.244730    1.119910   3.2728   79.15 -0.2210  0.0718  0.2928  1157.8191  0.171899 -403.043649 -403.035587 -403.034643 -403.076867  31.711 -1860.439938 -1873.156408 -1884.418312 -1725.036046
88540    gdb_88541                CC1CC1C12CC1CC2       3.24372    1.126680    1.054810   0.2905   89.93 -0.2320  0.0897  0.3217  1290.3489  0.206363 -351.117775 -351.108880 -351.107935 -351.151572  34.912 -2191.892075 -2206.752743 -2219.793007 -2037.359198
88541    gdb_88542                CC1CC1C12CC1CO2       3.26677    1.189130    1.108120   1.4748   83.05 -0.2264  0.0808  0.3072  1216.2495  0.182336 -387.035826 -387.027213 -387.026269 -387.069331  33.382 -2004.135107 -2017.394999 -2029.249899 -1862.533936
88542    gdb_88543                CC1CC1C12CC1OC2       3.33770    1.124140    1.048070   1.9486   82.16 -0.2247  0.0781  0.3028  1248.5835  0.182332 -387.031347 -387.022735 -387.021790 -387.064879  33.335 -2001.324494 -2014.585014 -2026.439287 -1859.740266
88543    gdb_88544                CC1CC1C12CCC1O2       3.22765    1.133960    1.103460   1.7706   83.03 -0.2351  0.0794  0.3145  1239.5893  0.182083 -387.043423 -387.034749 -387.033805 -387.077078  33.561 -2008.902293 -2022.123907 -2033.978807 -1867.395248
88544    gdb_88545                CC1CN1C12CC1CC2       3.26095    1.213520    1.117390   1.0342   86.94 -0.2047  0.0955  0.3002  1218.9593  0.194226 -367.150825 -367.142108 -367.141164 -367.184372  34.189 -2064.027076 -2078.110260 -2090.558156 -1915.714696
88545    gdb_88546                CC1CN1C12CC1OC2       3.37235    1.199350    1.113680   2.5704   79.23 -0.2139  0.0795  0.2934  1180.2974  0.170047 -403.063062 -403.054564 -403.053620 -403.096619  32.698 -1872.621770 -1885.064646 -1896.326550 -1737.430604
88546    gdb_88547                CC1NC1C12CC1CO2       3.42396    1.155710    1.109230   1.4230   79.81 -0.2267  0.0741  0.3008  1205.8396  0.171031 -403.078655 -403.070167 -403.069223 -403.112059  32.529 -1882.406518 -1894.855669 -1906.117573 -1747.119343
88547    gdb_88548                CC1NC1C12CCC1N2       3.25211    1.135960    1.090060   0.3247   83.37 -0.2345  0.0756  0.3102  1240.7990  0.183837 -383.205452 -383.196877 -383.195932 -383.238893  33.167 -1949.701838 -1962.984949 -1974.839221 -1807.700317
88548    gdb_88549                CC1NC1C12CCC1O2       3.30934    1.141390    1.094380   1.5568   79.81 -0.2376  0.0702  0.3078  1221.6336  0.170780 -403.086597 -403.078054 -403.077110 -403.120095  32.703 -1887.390195 -1899.804833 -1911.066737 -1752.162005
88549    gdb_88550                CC1NC1C12CN1CC2       2.98831    1.302920    1.155090   2.2396   82.74 -0.2286  0.0718  0.3004  1176.1609  0.183618 -383.199093 -383.190531 -383.189587 -383.232661  33.064 -1945.711509 -1959.002777 -1970.857677 -1803.789681
88550    gdb_88551                CC1OC1C12CC1CC2       3.48650    1.106100    1.074140   1.6111   83.10 -0.2420  0.0847  0.3267  1250.8700  0.182259 -387.045801 -387.037134 -387.036190 -387.079301  33.324 -2010.394509 -2023.620516 -2035.475416 -1868.790200
88551    gdb_88552                CC1OC1C12CC1CO2       3.51135    1.152690    1.120070   0.4602   76.04 -0.2349  0.0607  0.2957  1184.4903  0.158094 -422.960961 -422.952526 -422.951582 -422.994436  31.842 -1820.823413 -1832.417269 -1843.086177 -1692.318354
88552    gdb_88553                CC1OC1C12CC1OC2       3.62141    1.092540    1.067910   2.0301   75.47 -0.2334  0.0698  0.3032  1212.0750  0.158109 -422.958390 -422.949970 -422.949025 -422.991804  31.776 -1819.210087 -1830.813356 -1841.481636 -1690.666751
88553    gdb_88554                CC1OC1C12CCC1N2       3.30780    1.151140    1.088860   1.6589   79.68 -0.2490  0.0757  0.3247  1218.5898  0.171030 -403.088898 -403.080416 -403.079472 -403.122222  32.439 -1888.834093 -1901.287009 -1912.548913 -1753.496717
88554    gdb_88555                CC1OC1C12CCC1O2       3.36611    1.154890    1.089780   0.4692   76.15 -0.2478  0.0678  0.3156  1201.3034  0.157887 -422.969432 -422.960953 -422.960009 -423.002912  31.998 -1826.139041 -1837.705287 -1848.374195 -1697.637121
88555    gdb_88556                CC1OC1C12CN1CC2       3.03026    1.306070    1.167850   1.9345   78.94 -0.2374  0.0782  0.3155  1153.6976  0.170803 -403.082840 -403.074379 -403.073435 -403.116310  32.330 -1885.032643 -1897.498737 -1908.760641 -1749.786884
88556    gdb_88557                CN1CC1C12CC1CC2       3.37739    1.152250    1.077300   1.2082   86.61 -0.2179  0.0895  0.3074  1245.8863  0.194742 -367.148737 -367.140030 -367.139086 -367.182276  33.867 -2062.716837 -2076.806296 -2089.254192 -1914.399437
88557    gdb_88558                CN1CC1C12CC1CO2       3.41414    1.211470    1.132490   2.3852   79.82 -0.2256  0.0678  0.2934  1174.3206  0.170594 -403.065612 -403.057164 -403.056220 -403.098965  32.362 -1874.221918 -1886.696170 -1897.958074 -1738.902740
88558    gdb_88559                CN1CC1C12CC1OC2       3.49637    1.142160    1.071310   1.4010   78.99 -0.2213  0.0715  0.2929  1206.1999  0.170649 -403.061975 -403.053543 -403.052598 -403.095298  32.305 -1871.939668 -1884.423960 -1895.685236 -1736.601665
88559    gdb_88560                CN1CC1C12CCC1N2       3.46193    1.216990    1.064280   2.0794   83.58 -0.2131  0.0799  0.2930  1215.6495  0.183462 -383.191615 -383.183123 -383.182179 -383.224807  32.970 -1941.018996 -1954.354190 -1966.209090 -1798.861225
88560    gdb_88561                CN1CC1C12CCC1O2       3.56708    1.238140    1.072980   1.3673   79.88 -0.2183  0.0728  0.2911  1189.7251  0.170426 -403.073829 -403.065376 -403.064432 -403.106966  32.510 -1879.378160 -1891.849274 -1903.111178 -1743.923440
88561    gdb_88562                OC1CC1C12CC1CC2       3.41165    1.115430    1.079200   1.3647   82.78 -0.2296  0.0712  0.3008  1236.3988  0.182837 -387.039765 -387.031205 -387.030260 -387.073346  33.581 -2006.606865 -2019.900015 -2031.754288 -1865.053384
88562    gdb_88563                OC1CC1C12CC1CO2       3.30775    1.309920    1.152590   2.4076   75.45 -0.2352  0.0663  0.3015  1121.5063  0.159067 -422.959580 -422.951459 -422.950514 -422.992524  31.771 -1819.956823 -1831.747717 -1842.415997 -1691.118557
88563    gdb_88564                OC1CC1C12CC1OC2       3.46328    1.130910    1.076340   1.3452   74.88 -0.2285  0.0687  0.2971  1186.4292  0.158388 -422.951825 -422.943335 -422.942391 -422.985615  32.343 -1815.090490 -1826.649834 -1837.318742 -1686.783098
88564    gdb_88565                OC1CC1C12CCC1N2       3.24010    1.181090    1.118620   2.1548   79.52 -0.2363  0.0770  0.3134  1189.5602  0.171536 -403.083877 -403.075535 -403.074591 -403.116982  32.712 -1885.683370 -1898.224138 -1909.486042 -1750.208570
88565    gdb_88566                OC1CC1C12CCC1O2       3.30932    1.184270    1.123720   3.0353   75.96 -0.2340  0.0736  0.3076  1171.2755  0.158392 -422.965450 -422.957110 -422.956165 -422.998677  32.293 -1823.640300 -1835.293770 -1845.962051 -1694.979620
88566    gdb_88567                OC1CC1C12CN1CC2       3.42530    1.153520    1.097890   1.1467   78.87 -0.2333  0.0656  0.2989  1197.1240  0.170932 -403.076583 -403.067974 -403.067030 -403.110373  32.986 -1881.106320 -1893.479542 -1904.741446 -1746.061363
88567    gdb_88568                 CC1CC1C1=CCCC1       3.22297    1.060560    0.889510   0.1599   92.28 -0.2224  0.0297  0.2521  1415.2220  0.206891 -351.163503 -351.154384 -351.153439 -351.197933  34.910 -2220.586806 -2235.306912 -2248.347177 -2066.451143
88568    gdb_88569                 CC1CC1C1=CCOC1       3.38725    1.000450    0.955240   1.9742   86.88 -0.2175  0.0200  0.2375  1355.9287  0.182667 -387.080985 -387.071930 -387.070986 -387.115748  33.425 -2032.472786 -2045.455319 -2057.310219 -1891.661021
88569    gdb_88570                 CC1CC1C1=NCCO1       3.45037    1.090050    1.007720   0.9344   81.51 -0.2334  0.0255  0.2590  1286.6001  0.172212 -403.162513 -403.153791 -403.152846 -403.196716  32.061 -1935.028168 -1947.330482 -1958.591758 -1800.242372
88570    gdb_88571                 CC1CN1C1=NCCO1       3.51030    1.219960    1.013720   1.7445   78.39 -0.2195  0.0469  0.2664  1221.5298  0.160314 -419.201410 -419.192760 -419.191816 -419.235682  31.177 -1810.832214 -1822.290529 -1832.959437 -1682.467091
88571    gdb_88572                 CC1NC1C1=CCCC1       3.29442    1.005590    0.963540   1.3050   89.96 -0.2165  0.0260  0.2425  1375.4162  0.195602 -367.207394 -367.198381 -367.197437 -367.241660  34.122 -2099.524632 -2113.422074 -2125.869970 -1951.663432
88572    gdb_88573                 CC1NC1C1=CCOC1       3.46351    1.000900    0.973180   3.0913   83.17 -0.2192  0.0150  0.2341  1327.1190  0.171325 -403.124531 -403.115627 -403.114683 -403.159034  32.556 -1911.194121 -1923.382228 -1934.644132 -1776.596578
88573    gdb_88574                 CC1NC1C1=NCCO1       3.58509    1.083350    0.980270   2.0532   78.21 -0.2369  0.0187  0.2556  1282.8410  0.160591 -419.199557 -419.190912 -419.189967 -419.233954  31.301 -1809.669440 -1821.130892 -1831.799172 -1681.382755
88574    gdb_88575                 CC1OC1C1=CCCC1       3.35355    1.015570    0.969820   1.6043   86.03 -0.2249  0.0159  0.2408  1348.4090  0.182709 -387.090968 -387.082018 -387.081073 -387.125320  33.408 -2038.737208 -2051.785630 -2063.639903 -1897.667537
88575    gdb_88576                 CC1OC1C1=CCOC1       3.53521    1.011040    0.975020   2.5897   79.34 -0.2271  0.0047  0.2319  1302.6437  0.158440 -423.007245 -422.998413 -422.997468 -423.041821  31.839 -1849.867039 -1861.211774 -1871.880055 -1722.052868
88576    gdb_88577                 CC1OC1C1=NCCN1       3.42244    1.096340    1.074590   2.1288   77.01 -0.2116  0.0223  0.2340  1232.3459  0.160074 -419.203312 -419.194611 -419.193667 -419.237354  31.928 -1812.025736 -1823.452048 -1834.120956 -1683.516286
88577    gdb_88578                 CC1OC1C1=NCCO1       3.64756    1.088040    0.990540   2.6487   74.27 -0.2450  0.0066  0.2516  1257.4597  0.147808 -439.082150 -439.073632 -439.072688 -439.116287  30.535 -1748.266429 -1758.919022 -1768.994934 -1626.554156
88578    gdb_88579                 CN1CC1C1=CCCC1       3.37608    1.073090    0.909810   1.3232   88.79 -0.2163  0.0215  0.2378  1369.7296  0.195203 -367.193434 -367.184498 -367.183554 -367.227793  33.849 -2090.764607 -2104.710367 -2117.158263 -1942.961764
88579    gdb_88580                 CN1CC1C1=CCOC1       3.58966    1.070050    0.905950   0.8306   81.79 -0.2255  0.0109  0.2364  1322.7136  0.170919 -403.110048 -403.101231 -403.100287 -403.144734  32.277 -1902.105908 -1914.348609 -1925.610513 -1767.623200
88580    gdb_88581                 CN1CC1C1=NCCO1       3.60636    1.141570    1.040780   2.4842   79.12 -0.2281  0.0126  0.2407  1225.7587  0.160410 -419.190560 -419.182001 -419.181057 -419.224470  31.146 -1804.023742 -1815.539159 -1826.208067 -1675.431460
88581    gdb_88582                 OC1CC1C1=CCCC1       3.26119    1.101060    0.941560   1.9523   85.02 -0.2311  0.0128  0.2440  1321.5459  0.183211 -387.086686 -387.077888 -387.076944 -387.120973  33.637 -2036.050214 -2049.194018 -2061.048918 -1894.939756
88582    gdb_88583                 OC1CC1C1=CCOC1       3.61032    1.046050    0.930570   1.1188   78.76 -0.2248  0.0117  0.2365  1296.0117  0.158773 -423.005942 -422.997084 -422.996140 -423.040580  32.227 -1849.049395 -1860.377815 -1871.046723 -1721.274130
88583    gdb_88584                 OC1CC1C1=NCCO1       3.63463    1.169730    1.001960   2.6825   74.58 -0.2359  0.0144  0.2503  1210.0656  0.148972 -439.090042 -439.081992 -439.081048 -439.123431  30.071 -1753.218730 -1764.164997 -1774.240909 -1631.037081
88584    gdb_88585                CC1C(C)C1C1CC1O       2.58450    1.054320    0.901140   1.4237   86.59 -0.2325  0.0767  0.3092  1425.8607  0.204433 -388.260288 -388.250064 -388.249120 -388.295797  38.275 -2144.644412 -2158.670493 -2171.711385 -1990.929807
88585    gdb_88586                CC1C(C)C1C1CN1C       2.57070    1.122630    0.931050   1.3240   90.60 -0.2148  0.0787  0.2935  1407.9782  0.216093 -368.369085 -368.358639 -368.357695 -368.404761  38.660 -2200.644570 -2215.419897 -2229.053785 -2040.297195
88586    gdb_88587                CC1C(C)N1C1CC1O       2.60881    1.146310    0.986100   3.2405   83.59 -0.2181  0.0775  0.2956  1327.6835  0.192558 -404.299445 -404.289631 -404.288687 -404.334295  37.085 -2020.611610 -2034.005790 -2046.453686 -1872.860851
88587    gdb_88588                CC1C(C2CC2O)N1C       2.72504    1.062270    0.926330   2.1691   83.64 -0.2053  0.0756  0.2809  1383.9393  0.192252 -404.292421 -404.282205 -404.281261 -404.328330  37.591 -2016.203987 -2029.345908 -2041.793804 -1869.117760
88588    gdb_88589                CC1C(C2CN2C)N1C       2.67566    1.123660    0.942310   0.2716   87.52 -0.2058  0.0814  0.2872  1378.4198  0.204138 -384.400548 -384.390205 -384.389261 -384.436289  37.854 -2071.783714 -2085.734494 -2098.775387 -1917.854502
88589    gdb_88590                CC1C(O)C1C1CC1O       2.73734    1.050280    0.931840   1.3350   79.58 -0.2351  0.0756  0.3107  1361.7972  0.180767 -424.184444 -424.174512 -424.173567 -424.219664  36.997 -1960.718386 -1973.149967 -1985.004240 -1819.937370
88590    gdb_88591                CC1C(O)C1C1CN1C       2.72806    1.101320    0.938320   2.5140   83.81 -0.2129  0.0693  0.2822  1367.8970  0.192707 -404.292323 -404.282281 -404.281337 -404.327976  37.207 -2016.142491 -2029.393599 -2041.841495 -1868.895622
88591    gdb_88592                CC1CC1C1C(C)C1C       2.50750    1.072910    0.897850   0.1016   93.82 -0.2354  0.0837  0.3191  1472.4311  0.227792 -352.337056 -352.326410 -352.325466 -352.373239  39.687 -2329.150256 -2344.689261 -2358.916145 -2162.743654
88592    gdb_88593                CC1CC1C1C(C)C1O       2.58524    1.099930    0.921300   1.2041   86.42 -0.2319  0.0764  0.3083  1397.3899  0.204360 -388.261989 -388.251737 -388.250793 -388.297542  38.258 -2145.711805 -2159.720316 -2172.761208 -1992.024810
88593    gdb_88594                CC1CC1C1C(C)N1C       2.63399    1.065200    0.909950   1.4251   90.77 -0.2066  0.0794  0.2861  1444.1708  0.216013 -368.369696 -368.359221 -368.358277 -368.405606  38.805 -2201.027978 -2215.785107 -2229.418995 -2040.827440
88594    gdb_88595                CC1CC1C1C(O)C1O       2.71618    1.182850    0.992820   2.2080   78.56 -0.2339  0.0577  0.2916  1279.5526  0.181347 -424.186542 -424.176957 -424.176013 -424.221178  36.324 -1962.034900 -1974.684227 -1986.539127 -1820.887418
88595    gdb_88596                CC1CC1N1C(C)C1C       2.55562    1.137270    0.952330   1.2966   91.07 -0.2130  0.0820  0.2950  1400.5467  0.215661 -368.375212 -368.364753 -368.363809 -368.410856  38.918 -2204.489318 -2219.256487 -2232.890375 -2044.121863
88596    gdb_88597                CC1C(C)C1N1CC1C       2.54741    1.166240    0.968260   1.1479   90.92 -0.2199  0.0840  0.3039  1379.7694  0.215873 -368.374746 -368.364341 -368.363396 -368.410206  38.712 -2204.196899 -2218.997953 -2232.631214 -2043.713982
88597    gdb_88598                CC1C(O)C1N1CC1C       2.72820    1.127810    0.987190   2.9401   83.66 -0.2209  0.0828  0.3037  1334.4286  0.192797 -404.299358 -404.289523 -404.288579 -404.334345  36.869 -2020.557017 -2033.938019 -2046.385915 -1872.892227
88598    gdb_88599                CC1CN1C1C(O)C1O       2.96885    1.112250    1.042890   2.8214   76.18 -0.2280  0.0775  0.3055  1259.7999  0.169829 -440.222932 -440.213855 -440.212911 -440.257047  34.697 -1836.265782 -1848.344702 -1859.606606 -1701.168741
88599    gdb_88600                CC1NC1C1C(C)N1C       2.67082    1.083230    0.915590   2.5720   87.23 -0.2102  0.0693  0.2796  1412.5216  0.204492 -384.412532 -384.402130 -384.401186 -384.448845  38.026 -2079.303782 -2093.217539 -2106.258431 -1925.733505
88600    gdb_88601                CC1NC1C1C(O)C1O       2.76752    1.167530    0.983050   2.0559   75.21 -0.2330  0.0510  0.2839  1269.4072  0.169831 -440.229677 -440.220103 -440.219159 -440.264717  35.640 -1840.498330 -1852.265378 -1863.527282 -1705.981735
88601    gdb_88602                CC1OC1C1C(C)C1C       2.63523    1.042640    0.891660   1.8976   86.98 -0.2461  0.0801  0.3263  1450.7558  0.203744 -388.265005 -388.254582 -388.253637 -388.301190  38.110 -2147.604372 -2161.505579 -2174.545843 -1994.313963
88602    gdb_88603                CC1OC1C1C(C)C1O       2.73758    1.275840    1.137330   2.7507   78.53 -0.2319  0.0761  0.3080  1200.0961  0.181164 -424.193321 -424.183769 -424.182824 -424.227591  35.824 -1966.288784 -1978.958818 -1990.813091 -1824.911634
88603    gdb_88604                CC1OC1C1C(C)N1C       2.76515    1.203080    1.087600   1.3528   82.76 -0.2140  0.0829  0.2968  1260.2093  0.191941 -404.294772 -404.284682 -404.283738 -404.330151  37.044 -2017.679261 -2030.900248 -2043.348144 -1870.260454
88604    gdb_88605                CC1OC1C1C(O)C1O       2.71379    1.244180    1.028560   2.8316   71.20 -0.2336  0.0451  0.2787  1209.7301  0.156969 -460.110252 -460.100813 -460.099869 -460.144791  34.934 -1777.829006 -1788.792216 -1799.461124 -1649.735594
88605    gdb_88606                CN1CC1C1C(O)C1O       2.73998    1.249300    1.130760   1.5757   74.78 -0.2234  0.0546  0.2780  1176.9791  0.169801 -440.215390 -440.205963 -440.205019 -440.249884  35.318 -1831.533109 -1843.392401 -1854.654305 -1696.673894
88606    gdb_88607                OC1CC1C1C(O)C1O       2.93109    1.055090    1.001330   0.4898   71.75 -0.2219  0.0592  0.2811  1270.2091  0.157409 -460.105979 -460.096468 -460.095524 -460.141513  35.375 -1775.147660 -1786.065689 -1796.734597 -1647.678619
88607    gdb_88608                CC1CC1C1C2CC1C2       3.45453    1.125490    1.020660   0.2080   89.82 -0.2605  0.0892  0.3496  1295.0657  0.207096 -351.089177 -351.080771 -351.079827 -351.122484  33.515 -2173.946572 -2189.114092 -2202.154984 -2019.106216
88608    gdb_88609                CC1CC1C1C2CC1O2       3.53000    1.116990    1.013670   2.1142   82.03 -0.2313  0.0788  0.3101  1261.0113  0.182349 -387.000858 -386.992502 -386.991557 -387.034362  32.575 -1982.192372 -1995.613534 -2007.467807 -1840.590574
88609    gdb_88610                CC1CN1C1C2CC1C2       3.53653    1.123610    1.026690   1.1816   87.93 -0.2228  0.0938  0.3165  1281.0668  0.195267 -367.129410 -367.121165 -367.120221 -367.162535  32.632 -2050.588970 -2064.968339 -2077.416235 -1902.011782
88610    gdb_88611                CC1CN1C1C2CC1O2       3.63420    1.107830    1.014240   2.1550   80.19 -0.2277  0.0870  0.3146  1252.6957  0.170557 -403.040700 -403.032527 -403.031583 -403.073892  31.676 -1858.589414 -1871.236231 -1882.498135 -1723.169207
88611    gdb_88612                CC1NC1C1C2CN1C2       3.47808    1.213990    1.112560   2.4467   83.89 -0.2223  0.0704  0.2927  1194.6797  0.184584 -383.157345 -383.149336 -383.148392 -383.190141  31.681 -1919.514263 -1933.152544 -1945.007444 -1777.107998
88612    gdb_88613                CC1OC1C1C2CC1C2       3.62248    1.154450    1.062020   1.6191   82.95 -0.2581  0.0920  0.3501  1231.2678  0.183054 -387.017192 -387.009003 -387.008059 -387.050432  31.886 -1992.442104 -2005.968060 -2017.822960 -1850.674643
88613    gdb_88614                CC1OC1C1C2CC1O2       3.66758    1.153180    1.067220   1.9093   75.24 -0.2369  0.0834  0.3204  1189.6800  0.158321 -422.928526 -422.920405 -422.919461 -422.961985  30.932 -1800.470158 -1812.261052 -1822.929960 -1671.955060
88614    gdb_88615                CC1OC1C1C2CN1C2       3.53764    1.233330    1.136660   1.9293   80.09 -0.2299  0.0843  0.3143  1162.3571  0.171786 -403.042165 -403.034254 -403.033310 -403.074908  30.930 -1859.508715 -1872.319939 -1883.581843 -1723.806756
88615    gdb_88616                CN1CC1C1C2CC1C2       3.59835    1.144210    1.044190   1.2275   86.47 -0.2213  0.0890  0.3103  1251.4184  0.195510 -367.120632 -367.112465 -367.111521 -367.153560  32.429 -2045.080696 -2059.509011 -2071.956907 -1896.379889
88616    gdb_88617                CN1CC1C1C2CC1O2       3.68959    1.132570    1.033630   1.3268   78.79 -0.2245  0.0761  0.3006  1219.7239  0.170726 -403.031792 -403.023680 -403.022736 -403.064859  31.487 -1852.999564 -1865.684658 -1876.946562 -1717.500918
88617    gdb_88618                OC1CC1C1C2CC1C2       3.55309    1.129270    1.023910   1.3659   82.33 -0.2362  0.0667  0.3029  1243.1810  0.183029 -387.009551 -387.001112 -387.000168 -387.044031  32.563 -1987.647308 -2001.016387 -2012.871287 -1846.657958
88618    gdb_88619                OC1CC1C1C2CC1O2       3.71241    1.043190    0.959090   3.1687   76.28 -0.2299  0.0763  0.3062  1274.5432  0.159011 -422.925034 -422.917025 -422.916081 -422.958259  31.255 -1798.278897 -1810.140072 -1820.808980 -1669.616961
88619    gdb_88620                CC1CC1C1C2CCC12       3.38625    1.033120    0.958500   0.1915   90.11 -0.2409  0.0897  0.3306  1373.5157  0.206706 -351.111916 -351.103085 -351.102141 -351.146014  34.517 -2188.215499 -2203.116328 -2216.157220 -2033.871503
88620    gdb_88621                CC1CC1C1C2COC12       3.39860    1.079460    0.993320   1.6128   82.54 -0.2290  0.0804  0.3094  1296.2805  0.182609 -387.027728 -387.019175 -387.018231 -387.061540  32.886 -1999.053539 -2012.351082 -2024.205982 -1857.645013
88621    gdb_88622                CC1CN1C1C2CCC12       3.42677    1.119310    1.035650   1.1928   87.20 -0.2233  0.0882  0.3115  1285.1916  0.194643 -367.149864 -367.141196 -367.140251 -367.183567  33.627 -2063.424040 -2077.537972 -2089.985240 -1915.209551
88622    gdb_88623                CC1CN1C1C2COC12       3.70603    1.179450    1.106490   1.4929   79.10 -0.2082  0.0746  0.2828  1186.5202  0.170635 -403.060211 -403.051895 -403.050951 -403.093608  32.018 -1870.832742 -1883.389825 -1894.651729 -1735.541174
88623    gdb_88624                CC1NC1C1C2CCN12       3.68060    1.118400    1.047850   2.7707   82.47 -0.2230  0.0651  0.2881  1251.3544  0.183848 -383.190669 -383.182185 -383.181241 -383.224587  32.663 -1940.425373 -1953.765587 -1965.620487 -1798.723173
88624    gdb_88625                CC1OC1C1C2CCC12       3.70330    1.004470    0.946000   1.9421   83.14 -0.2467  0.0848  0.3315  1351.8863  0.182584 -387.039275 -387.030629 -387.029685 -387.073627  32.961 -2006.299385 -2019.538570 -2031.393470 -1865.229714
88625    gdb_88626                CC1OC1C1C2CCN12       3.30628    1.244300    1.210530   1.4343   78.31 -0.2264  0.0842  0.3105  1142.0654  0.171020 -403.074870 -403.066449 -403.065505 -403.108603  31.990 -1880.031397 -1892.522591 -1903.784495 -1744.950672
88626    gdb_88627                CC1OC1C1C2COC12       3.71676    1.040100    0.971270   2.9502   75.50 -0.2395  0.0736  0.3131  1281.9768  0.158450 -422.954397 -422.946045 -422.945101 -422.988175  31.357 -1816.704443 -1828.350383 -1839.019291 -1688.389521
88627    gdb_88628                CN1CC1C1C2CCC12       3.57562    1.105050    1.039350   1.4447   85.76 -0.2178  0.0842  0.3020  1271.9606  0.194972 -367.142124 -367.133554 -367.132610 -367.175683  33.419 -2058.567120 -2072.742548 -2085.190444 -1910.262270
88628    gdb_88629                CN1CC1C1C2COC12       3.50834    1.122170    1.035850   2.3469   79.24 -0.2177  0.0748  0.2925  1235.8378  0.170965 -403.059009 -403.050665 -403.049721 -403.092542  31.834 -1870.078476 -1882.617989 -1893.879893 -1734.872250
88629    gdb_88630                OC1CC1C1C2CCC12       3.63078    1.023200    0.954290   1.1920   83.13 -0.2407  0.0821  0.3228  1325.4195  0.183165 -387.034752 -387.026280 -387.025335 -387.068462  33.196 -2003.461162 -2016.809533 -2028.663806 -1861.988630
88630    gdb_88631                OC1CC1C1C2CCN12       3.77012    1.050030    0.976220   2.2191   79.28 -0.2184  0.0759  0.2943  1280.6317  0.171606 -403.072907 -403.064580 -403.063636 -403.106355  32.318 -1878.799597 -1891.349777 -1902.611681 -1743.540032
88631    gdb_88632                OC1CC1C1C2COC12       3.62249    1.061600    0.983540   1.6630   75.43 -0.2304  0.0756  0.3060  1254.7790  0.159100 -422.950543 -422.942326 -422.941382 -422.984098  31.551 -1814.286024 -1826.016677 -1836.685585 -1685.831166
88632    gdb_88633                OC1CC1N1C2CCC12       3.71953    1.113410    1.027990   3.0471   79.84 -0.2255  0.0835  0.3090  1233.5465  0.171379 -403.074390 -403.066331 -403.065386 -403.107390  31.954 -1879.730192 -1892.448545 -1903.709821 -1744.189503
88633    gdb_88634               CC1CC1C1CC(=N)O1       3.39973    1.066120    0.971670   2.6855   80.99 -0.2622  0.0285  0.2908  1300.5322  0.171017 -403.140649 -403.131874 -403.130930 -403.174591  33.164 -1921.308311 -1933.577367 -1944.839271 -1786.358736
88634    gdb_88635               CC1CC1C1CC(=O)C1       4.09011    0.845230    0.756880   3.0525   83.96 -0.2371 -0.0155  0.2216  1532.9928  0.181112 -387.089906 -387.080672 -387.079728 -387.124693  34.712 -2038.070793 -2050.941003 -2062.795903 -1897.274089
88635    gdb_88636               CC1CC1C1CC(=O)N1       3.45258    1.011420    0.912890   3.8345   80.23 -0.2458  0.0321  0.2779  1342.9312  0.171051 -403.160195 -403.151274 -403.150329 -403.194344  33.617 -1933.573602 -1945.751042 -1957.012318 -1798.753921
88636    gdb_88637               CC1CC1C1CC(=O)O1       3.41145    1.067430    0.974640   3.9424   75.96 -0.2726  0.0106  0.2833  1276.7432  0.159040 -423.045672 -423.037085 -423.036141 -423.079450  32.128 -1873.980327 -1885.478802 -1896.147710 -1745.665405
88637    gdb_88638               CC1CC1N1CC(=O)C1       3.85531    0.952400    0.858460   2.6547   80.79 -0.2139 -0.0226  0.1913  1389.0484  0.169480 -403.116509 -403.107521 -403.106576 -403.150723  33.676 -1906.160244 -1918.295641 -1929.556917 -1771.381351
88638    gdb_88639               CC1CN1C1CC(=O)C1       4.16329    0.902840    0.799820   3.6458   81.07 -0.2351 -0.0156  0.2196  1447.1374  0.169054 -403.126163 -403.117109 -403.116165 -403.160668  33.878 -1912.218216 -1924.312197 -1935.574101 -1777.621928
88639    gdb_88640               CC1NC1C1CC(=N)O1       2.99914    1.252780    1.086900   3.7188   76.61 -0.2563  0.0329  0.2892  1174.1407  0.159915 -419.178901 -419.170343 -419.169399 -419.212656  32.218 -1796.707614 -1808.223659 -1818.892567 -1668.018068
88640    gdb_88641               CC1NC1C1CC(=O)N1       4.58761    0.848490    0.774490   3.9801   77.50 -0.2446  0.0383  0.2829  1477.4397  0.159471 -419.206315 -419.197359 -419.196414 -419.240893  33.026 -1813.910146 -1825.176442 -1835.844723 -1685.737040
88641    gdb_88642               CC1NC1C1CC(=O)O1       3.01505    1.257320    1.088710   4.5953   71.57 -0.2658  0.0152  0.2811  1151.2038  0.147875 -439.084082 -439.075689 -439.074745 -439.117746  31.210 -1749.478777 -1760.209808 -1770.285720 -1627.469692
88642    gdb_88643               CC1OC1C1CC(=N)O1       3.24804    1.163890    1.018300   3.4134   74.07 -0.2645  0.0263  0.2908  1218.5765  0.146772 -439.065014 -439.056458 -439.055514 -439.098874  31.571 -1737.513435 -1748.142183 -1758.218095 -1615.627342
88643    gdb_88644               CC1OC1C1CC(=O)C1       4.47805    0.826900    0.757540   2.7671   77.11 -0.2453 -0.0221  0.2232  1501.1591  0.156882 -423.017006 -423.007938 -423.006994 -423.051972  33.165 -1855.992154 -1867.188798 -1877.857706 -1728.422712
88644    gdb_88645               CC1OC1C1CC(=O)N1       4.75115    0.846970    0.779090   3.6752   73.91 -0.2522  0.0330  0.2852  1455.5191  0.146590 -439.089033 -439.080155 -439.079211 -439.123594  32.328 -1752.585574 -1763.012263 -1773.088175 -1631.139364
88645    gdb_88646               CC1OC1C1CC(=O)O1       3.23282    1.177340    1.028520   4.3153   69.07 -0.2749  0.0081  0.2830  1189.5399  0.134770 -458.969965 -458.961578 -458.960634 -459.003723  30.547 -1690.140271 -1699.986514 -1709.469430 -1574.927736
88646    gdb_88647               CN1CC1C1CC(=N)O1       4.57505    0.904070    0.816140   2.6345   78.82 -0.2367  0.0270  0.2637  1421.4189  0.158977 -419.170014 -419.161284 -419.160340 -419.204169  32.351 -1791.130942 -1802.539055 -1813.207963 -1662.692400
88647    gdb_88648               CN1CC1C1CC(=O)C1       4.30709    0.865230    0.773340   2.3729   80.91 -0.2293 -0.0203  0.2090  1478.8380  0.169302 -403.121041 -403.111963 -403.111019 -403.155665  33.710 -1909.004115 -1921.083035 -1932.344940 -1774.482500
88648    gdb_88649               CN1CC1C1CC(=O)N1       4.53684    0.881120    0.795850   3.6807   77.76 -0.2324  0.0350  0.2674  1436.5864  0.158888 -419.192706 -419.183761 -419.182817 -419.227181  32.928 -1805.370376 -1816.643575 -1827.312483 -1677.132637
88649    gdb_88650               CN1CC1C1CC(=O)O1       4.60894    0.902120    0.815720   3.8397   73.53 -0.2417  0.0089  0.2505  1396.2988  0.146954 -439.074839 -439.066284 -439.065339 -439.108856  31.337 -1743.678711 -1754.308086 -1764.383371 -1621.891137
88650    gdb_88651               OC1CC1C1CC(=N)O1       3.28643    1.161010    1.031570   2.3664   73.34 -0.2401  0.0169  0.2569  1196.1083  0.147650 -439.063606 -439.055363 -439.054419 -439.096896  31.621 -1736.629902 -1747.455060 -1757.530972 -1614.386129
88651    gdb_88652               OC1CC1C1CC(=O)C1       4.25596    0.855870    0.771640   4.2484   76.87 -0.2348 -0.0132  0.2216  1463.5083  0.157541 -423.012837 -423.003929 -423.002985 -423.047337  33.419 -1853.376069 -1864.673114 -1875.342022 -1725.514208
88652    gdb_88653               OC1CC1C1CC(=O)N1       3.41989    1.081320    0.979070   4.4853   72.72 -0.2419  0.0427  0.2846  1237.3238  0.147557 -439.086131 -439.077617 -439.076673 -439.119791  32.225 -1750.764543 -1761.419646 -1771.495558 -1628.752948
88653    gdb_88654               OC1CC1C1CC(=O)O1       3.32108    1.155620    1.031200   3.9850   68.39 -0.2435 -0.0014  0.2421  1176.4850  0.135630 -458.968385 -458.960309 -458.959364 -459.001527  30.625 -1689.148806 -1699.190206 -1708.672494 -1573.549726
88654    gdb_88655               OC1CC1N1CC(=O)C1       3.84695    1.010650    0.893700   3.8416   73.54 -0.2137 -0.0181  0.1956  1296.4300  0.145823 -439.039759 -439.031113 -439.030169 -439.073502  32.431 -1721.665695 -1732.237967 -1742.313879 -1599.706184
88655    gdb_88656                CC1CC(C1)C1CC1O       3.46902    0.878150    0.803160   1.3481   86.78 -0.2493  0.0810  0.3303  1543.6091  0.205385 -388.264212 -388.254644 -388.253700 -388.298914  36.618 -2147.106757 -2161.544484 -2174.585376 -1992.885753
88656    gdb_88657                CC1CC(C1)C1CN1C       3.57138    0.878520    0.799590   1.2753   90.59 -0.2190  0.0820  0.3010  1564.5182  0.217166 -368.372977 -368.363215 -368.362271 -368.408053  36.898 -2203.086835 -2218.291378 -2231.925266 -2042.362955
88657    gdb_88658                CC1CC(O1)C1CC1O       3.96262    0.885730    0.799890   2.4917   80.05 -0.2351  0.0795  0.3146  1503.1846  0.181391 -424.192606 -424.183198 -424.182254 -424.227599  35.064 -1965.840115 -1978.600510 -1990.455410 -1824.916654
88658    gdb_88659                CC1CC(O1)C1CN1C       3.95250    0.913390    0.810920   2.2780   84.00 -0.2238  0.0815  0.3053  1501.7233  0.193267 -404.301593 -404.292038 -404.291094 -404.336767  35.299 -2021.959500 -2035.516204 -2047.964100 -1874.412054
88659    gdb_88660                CC1CC1C1CC(C)C1       3.87201    0.806710    0.734540   0.1129   94.36 -0.2561  0.0862  0.3423  1687.6202  0.228775 -352.343190 -352.333243 -352.332299 -352.378393  38.018 -2332.999396 -2348.977030 -2363.203914 -2165.977835
88660    gdb_88661                CC1CC1C1CC(C)O1       3.04293    1.041170    0.992140   1.5710   86.39 -0.2440  0.0853  0.3294  1372.1397  0.205114 -388.271612 -388.262014 -388.261070 -388.306470  36.227 -2151.750324 -2166.169226 -2179.210118 -1997.627211
88661    gdb_88662                CC1CC1C1CC(O)C1       3.93891    0.806590    0.734450   1.2830   86.96 -0.2493  0.0768  0.3261  1621.7696  0.205256 -388.267604 -388.257916 -388.256972 -388.302590  36.838 -2149.235268 -2163.597694 -2176.638586 -1995.192476
88662    gdb_88663                CC1CN1C1CC(C)C1       3.89995    0.862630    0.777820   1.1737   91.32 -0.2188  0.0827  0.3015  1594.6714  0.216767 -368.379516 -368.369735 -368.368791 -368.414569  37.176 -2207.190116 -2222.382737 -2236.016625 -2046.451804
88663    gdb_88664                CC1CN1C1CC(O)C1       3.10058    1.070570    1.016910   3.1419   83.46 -0.2329  0.0814  0.3143  1312.0269  0.194093 -404.304932 -404.295872 -404.294928 -404.338777  35.136 -2024.054752 -2037.922074 -2050.369970 -1875.673347
88664    gdb_88665                CC1NC1C1CC(C)O1       2.73521    1.188170    1.095840   2.1403   82.93 -0.2412  0.0723  0.3135  1265.4927  0.194112 -404.313692 -404.304370 -404.303426 -404.348065  35.193 -2029.551731 -2043.254645 -2055.702541 -1881.501650
88665    gdb_88666                CC1OC1C1CC(C)C1       4.19567    0.793220    0.734120   1.8388   87.29 -0.2544  0.0827  0.3372  1653.9460  0.204589 -388.270799 -388.261019 -388.260074 -388.306178  36.476 -2151.240159 -2165.544854 -2178.585119 -1997.443978
88666    gdb_88667                CC1OC1C1CC(C)O1       2.73070    1.235020    1.133250   1.4807   79.04 -0.2478  0.0814  0.3292  1220.5608  0.181334 -424.198124 -424.188908 -424.187964 -424.232367  34.439 -1969.302710 -1982.183587 -1994.038487 -1827.908617
88667    gdb_88668                CC1OC1C1CC(O)C1       4.28153    0.792310    0.733860   1.3769   79.98 -0.2559  0.0730  0.3289  1588.3181  0.181114 -424.195216 -424.185713 -424.184769 -424.230283  35.271 -1967.477913 -1980.178696 -1992.033596 -1826.600888
88668    gdb_88669                CN1CC1C1CC(O)C1       4.14547    0.819830    0.745740   0.7891   83.46 -0.2230  0.0766  0.2997  1570.7939  0.193601 -404.299647 -404.290191 -404.289247 -404.334375  35.751 -2020.738367 -2034.357195 -2046.805091 -1872.911052
88669    gdb_88670                OC1CC1C1CC(O)C1       4.13126    0.808610    0.741350   2.8001   79.54 -0.2488  0.0771  0.3259  1558.1310  0.181717 -424.191062 -424.181727 -424.180783 -424.225711  35.535 -1964.871241 -1977.677445 -1989.532345 -1823.731917
88670    gdb_88671                OC1CC1N1CC(O)C1       3.66195    0.997650    0.881910   2.8292   76.21 -0.2046  0.0708  0.2754  1348.3870  0.170180 -440.220114 -440.211092 -440.210148 -440.254139  34.354 -1834.497461 -1846.610895 -1857.872799 -1699.343945
88671    gdb_88672                CC1(C)CC1C1CC1O       2.95213    0.963030    0.882920   1.4156   87.22 -0.2372  0.0800  0.3173  1461.9056  0.203803 -388.264383 -388.254234 -388.253290 -388.299476  38.689 -2147.214061 -2161.287206 -2174.328098 -1993.238413
88672    gdb_88673                CC1(C)CN1C1CC1O       2.88200    1.081650    0.984560   3.0486   83.73 -0.2220  0.0782  0.3002  1337.2969  0.191962 -404.304840 -404.295050 -404.294106 -404.339377  37.483 -2023.997022 -2037.406261 -2049.854157 -1876.049852
88673    gdb_88674                CC1(C)NC1C1CC1O       3.05954    0.963240    0.876430   2.1110   83.77 -0.2295  0.0793  0.3088  1446.9627  0.192470 -404.310097 -404.300071 -404.299127 -404.345167  37.874 -2027.295836 -2040.556984 -2053.004880 -1879.683129
88674    gdb_88675                CC1(C)OC1C1CC1O       3.18387    0.958800    0.869970   3.0197   80.14 -0.2476  0.0755  0.3232  1436.9382  0.179569 -424.195523 -424.185514 -424.184570 -424.230659  37.276 -1967.670559 -1980.053821 -1991.908721 -1826.836831
88675    gdb_88676                CC1(O)CC1C1CC1O       3.03443    0.965960    0.884640   1.3786   80.12 -0.2406  0.0779  0.3185  1411.8182  0.180018 -424.189174 -424.179289 -424.178344 -424.224092  37.587 -1963.686504 -1976.147578 -1988.001850 -1822.715980
88676    gdb_88677                CC1CC1C1CC1(C)C       2.96290    0.932190    0.855090   0.0524   94.59 -0.2367  0.0884  0.3250  1545.4209  0.227288 -352.341684 -352.331149 -352.330205 -352.377438  40.018 -2332.054367 -2347.663026 -2361.889910 -2165.378564
88677    gdb_88678                CC1CC1C1CC1(C)O       3.01878    0.940130    0.860350   1.2817   87.41 -0.2409  0.0781  0.3190  1490.1616  0.203524 -388.266679 -388.256421 -388.255476 -388.302120  38.919 -2148.654822 -2162.659568 -2175.699832 -1994.897547
88678    gdb_88679                CC1CC1C1OC1(C)C       3.15805    0.936900    0.856860   1.6979   87.53 -0.2488  0.0871  0.3358  1507.3077  0.203134 -388.273531 -388.263159 -388.262215 -388.309203  38.581 -2152.954514 -2166.887723 -2179.928615 -1999.342193
88679    gdb_88680                CC1CC1N1CC1(C)C       2.92075    1.025930    0.938100   1.1172   91.46 -0.2202  0.0860  0.3062  1434.6170  0.215201 -368.380773 -368.370414 -368.369469 -368.415996  39.220 -2207.978895 -2222.808815 -2236.442076 -2047.347259
88680    gdb_88681                CC1CN1C1CC1(C)C       3.06882    0.992490    0.905580   1.1596   91.75 -0.2203  0.0900  0.3104  1462.3554  0.215263 -368.378864 -368.368526 -368.367582 -368.413979  39.141 -2206.780981 -2221.624078 -2235.257967 -2046.081573
88681    gdb_88682                CC1CN1C1CC1(C)O       3.13654    0.998560    0.908470   0.7912   84.44 -0.2219  0.0832  0.3051  1409.7408  0.191450 -404.303660 -404.293565 -404.292621 -404.338604  38.087 -2023.256561 -2036.474410 -2048.922307 -1875.564788
88682    gdb_88683                CC1NC1C1NC1(C)C       3.14443    0.931980    0.853110   0.1045   87.73 -0.2311  0.0762  0.3073  1508.3888  0.204666 -384.430546 -384.420261 -384.419317 -384.466395  38.348 -2090.607729 -2104.594905 -2117.635797 -1936.746288
88683    gdb_88684                CC1NC1C1OC1(C)C       3.25575    0.932500    0.854610   1.6504   84.12 -0.2460  0.0729  0.3189  1490.4094  0.191779 -404.316029 -404.305761 -404.304817 -404.351740  37.755 -2031.018220 -2044.127510 -2056.575406 -1883.807746
88684    gdb_88685                CC1OC1C1CC1(C)C       3.04982    0.944910    0.874340   1.6865   87.71 -0.2491  0.0868  0.3359  1490.4166  0.203290 -388.270211 -388.259925 -388.258981 -388.305799  38.381 -2150.871184 -2164.858359 -2177.899251 -1997.206152
88685    gdb_88686                CC1OC1C1CC1(C)O       3.11302    0.954020    0.881580   2.4817   80.50 -0.2520  0.0748  0.3269  1434.2311  0.179512 -424.194447 -424.184455 -424.183511 -424.229748  37.253 -1966.995359 -1979.389289 -1991.244189 -1826.265171
88686    gdb_88687                CC1OC1C1NC1(C)C       3.16825    0.941910    0.864800   1.7241   84.16 -0.2427  0.0726  0.3153  1478.5174  0.191871 -404.314317 -404.304123 -404.303179 -404.349930  37.613 -2029.943924 -2043.099651 -2055.547547 -1882.671955
88687    gdb_88688                CC1OC1C1OC1(C)C       3.29834    0.936560    0.857150   0.2120   80.57 -0.2581  0.0742  0.3324  1469.0269  0.178870 -424.199053 -424.188852 -424.187907 -424.234948  37.042 -1969.885665 -1982.148446 -1994.002719 -1829.528217
88688    gdb_88689                CN1CC1C1CC1(C)C       3.08964    0.947300    0.873580   1.3457   91.41 -0.2150  0.0855  0.3005  1497.3881  0.215642 -368.373507 -368.363177 -368.362233 -368.408933  38.976 -2203.419415 -2218.267533 -2231.901421 -2042.915163
88689    gdb_88690                CN1CC1C1CC1(C)O       3.16419    0.952450    0.875990   1.5391   84.31 -0.2176  0.0749  0.2924  1444.7410  0.191843 -404.298346 -404.288299 -404.287355 -404.333410  37.875 -2019.921978 -2033.169948 -2045.617844 -1872.305506
88690    gdb_88691                CN1CC1C1NC1(C)C       3.17769    0.951590    0.873350   2.5343   87.98 -0.2170  0.0727  0.2897  1477.7124  0.204213 -384.418104 -384.407885 -384.406940 -384.453567  38.186 -2082.800262 -2096.828854 -2109.869118 -1928.696602
88691    gdb_88692                CN1CC1C1OC1(C)C       3.27810    0.956710    0.878610   2.3087   84.42 -0.2261  0.0852  0.3113  1456.0656  0.191375 -404.303957 -404.293757 -404.292813 -404.339448  37.561 -2023.442931 -2036.594892 -2049.042788 -1876.094405
88692    gdb_88693                 CC1CC1C1CC1C#C       3.19415    0.983150    0.828160   0.8864   90.28 -0.2365  0.0500  0.2866  1451.6657  0.180938 -349.897902 -349.888315 -349.887371 -349.932799  36.381 -2054.262408 -2066.911735 -2078.766635 -1913.790753
88693    gdb_88694                 CC1CC1C1CC1C#N       3.22746    0.990660    0.831990   4.2692   84.83 -0.2646  0.0317  0.2963  1419.1944  0.170707 -366.006645 -365.997415 -365.996470 -366.041507  34.211 -1973.895448 -1985.879615 -1997.140891 -1839.779204
88694    gdb_88695                 CC1CC1C1NC1C#C       3.32492    0.973280    0.824210   1.6137   86.89 -0.2397  0.0383  0.2780  1439.6951  0.169603 -365.936879 -365.927468 -365.926524 -365.971652  35.433 -1930.116655 -1941.987243 -1953.249147 -1795.944563
88695    gdb_88696                 CC1CC1C1NC1C#N       3.36085    0.978000    0.826750   4.8229   81.53 -0.2653  0.0176  0.2829  1409.0574  0.159259 -382.043865 -382.034795 -382.033851 -382.078589  33.364 -1848.647162 -1859.842550 -1870.511458 -1720.821696
88696    gdb_88697                 CC1CC1C1OC1C#C       3.39875    0.974490    0.836740   1.7719   83.20 -0.2526  0.0220  0.2746  1414.2230  0.156872 -385.820185 -385.810871 -385.809927 -385.854880  34.629 -1869.161058 -1880.203962 -1890.872870 -1741.677585
88697    gdb_88698                 CC1CC1C1OC1C#N       3.42944    0.980030    0.839530   3.9530   77.92 -0.2799 -0.0009  0.2791  1383.5090  0.146496 -401.925018 -401.916054 -401.915110 -401.959520  32.604 -1786.340538 -1796.713889 -1806.789801 -1665.113329
88698    gdb_88699                 CC1CC1N1CC1C#C       3.31356    1.055030    0.876790   0.8031   87.42 -0.2291  0.0345  0.2636  1368.6782  0.168968 -365.932122 -365.922754 -365.921810 -365.966522  35.405 -1927.131595 -1939.029165 -1950.291069 -1792.725442
88699    gdb_88700                 CC1CC1N1CC1C#N       3.33929    1.062100    0.883500   3.1737   82.04 -0.2544  0.0132  0.2677  1336.5600  0.158731 -382.038726 -382.029731 -382.028787 -382.072920  33.273 -1845.422393 -1856.664844 -1867.333752 -1717.264347
88700    gdb_88701                 CC1CN1C1CC1C#C       2.19168    1.460870    1.127600   0.5759   86.54 -0.2079  0.0424  0.2503  1182.2132  0.169138 -365.927411 -365.918126 -365.917181 -365.961280  35.547 -1924.175400 -1936.125054 -1947.386330 -1789.436040
88701    gdb_88702                 CC1CN1C1CC1C#N       2.22401    1.470670    1.143680   3.1836   81.07 -0.2266  0.0243  0.2509  1151.8623  0.158866 -382.036369 -382.027405 -382.026461 -382.070280  33.399 -1843.943354 -1855.205258 -1865.874166 -1715.607723
88702    gdb_88703                 CC1NC1C1CC1C#N       3.30794    0.993170    0.835800   3.8040   81.44 -0.2529  0.0290  0.2819  1397.0693  0.159434 -382.050333 -382.041254 -382.040310 -382.084997  33.338 -1852.705890 -1863.895630 -1874.564538 -1724.842773
88703    gdb_88704                 CC1NC1C1NC1C#C       3.41408    0.973490    0.826240   0.5059   83.36 -0.2381  0.0357  0.2738  1419.0514  0.158272 -381.980419 -381.971102 -381.970158 -382.015321  34.600 -1808.834226 -1819.874619 -1830.543527 -1681.120456
88704    gdb_88705                 CC1NC1C1NC1C#N       3.44802    0.980270    0.830290   4.0227   77.98 -0.2558  0.0149  0.2707  1386.9793  0.147927 -398.087197 -398.078236 -398.077292 -398.121934  32.527 -1727.234210 -1737.608817 -1747.684729 -1605.794276
88705    gdb_88706                 CC1NC1C1OC1C#C       3.49732    0.973190    0.837350   1.6685   79.68 -0.2496  0.0188  0.2684  1394.6580  0.145576 -401.862666 -401.853491 -401.852546 -401.897257  33.775 -1747.214097 -1757.455044 -1767.530328 -1626.042736
88706    gdb_88707                 CC1NC1C1OC1C#N       3.52573    0.980140    0.841540   3.0195   74.39 -0.2656 -0.0042  0.2614  1362.7453  0.135166 -417.967260 -417.958416 -417.957472 -418.001761  31.756 -1664.243602 -1673.803074 -1683.285990 -1549.393140
88707    gdb_88708                 CC1OC1C1CC1C#C       3.34440    0.989890    0.833290   2.2072   83.33 -0.2453  0.0434  0.2887  1410.1342  0.156815 -385.825119 -385.815750 -385.814805 -385.859855  34.780 -1872.257188 -1883.265578 -1893.933859 -1744.799442
88708    gdb_88709                 CC1OC1C1CC1C#N       3.39301    0.992420    0.837650   5.1411   77.90 -0.2703  0.0238  0.2942  1379.5292  0.146547 -401.932515 -401.923500 -401.922555 -401.967166  32.634 -1791.044973 -1801.386321 -1811.461606 -1669.911263
88709    gdb_88710                 CC1OC1C1NC1C#C       3.48698    0.978230    0.829180   1.9170   79.80 -0.2504  0.0321  0.2825  1398.3829  0.145423 -401.862976 -401.853753 -401.852809 -401.897746  33.865 -1747.408625 -1757.619451 -1767.695363 -1626.349588
88710    gdb_88711                 CC1OC1C1NC1C#N       3.53892    0.979120    0.832170   5.3166   74.46 -0.2756  0.0105  0.2861  1369.3390  0.135036 -417.968610 -417.959725 -417.958780 -418.003274  31.821 -1665.090739 -1674.624483 -1684.106772 -1550.342561
88711    gdb_88712                 CC1OC1C1OC1C#C       3.58976    0.975360    0.837600   0.2842   76.12 -0.2631  0.0142  0.2774  1376.1539  0.132689 -421.744623 -421.735524 -421.734580 -421.779240  33.051 -1685.411990 -1694.812075 -1704.294991 -1570.994509
88712    gdb_88713                 CC1OC1C1OC1C#N       3.62661    0.979260    0.842050   3.7636   70.86 -0.2827 -0.0095  0.2732  1345.4258  0.122273 -437.848015 -437.839252 -437.838308 -437.882498  31.044 -1601.687230 -1610.408977 -1619.298897 -1493.563036
88713    gdb_88714                 CN1CC1C1CC1C#C       3.27212    1.008370    0.850560   1.5034   87.15 -0.2197  0.0450  0.2646  1401.2654  0.169279 -365.929186 -365.919802 -365.918858 -365.963729  35.316 -1925.289228 -1937.176759 -1948.438663 -1790.972809
88714    gdb_88715                 CN1CC1C1CC1C#N       2.60256    1.220230    1.011390   3.7829   80.24 -0.2329  0.0235  0.2565  1240.3729  0.159206 -382.034080 -382.025164 -382.024220 -382.068556  33.009 -1842.506986 -1853.799010 -1864.467918 -1714.525898
88715    gdb_88716                 CN1CC1C1NC1C#C       2.52680    1.349800    1.095050   2.3644   82.38 -0.2150  0.0300  0.2450  1177.3169  0.157953 -381.963041 -381.953869 -381.952925 -381.997150  34.354 -1797.929374 -1809.060756 -1819.729664 -1669.717990
88716    gdb_88717                 CN1CC1C1NC1C#N       2.54403    1.386020    1.101780   5.2344   77.17 -0.2253  0.0089  0.2342  1143.7471  0.147690 -398.069115 -398.060327 -398.059383 -398.102958  32.265 -1715.887592 -1726.370758 -1736.446670 -1593.886665
88717    gdb_88718                 CN1CC1C1OC1C#C       2.59154    1.364440    1.116500   1.2860   78.44 -0.2224  0.0140  0.2364  1147.6330  0.145179 -401.845711 -401.836662 -401.835718 -401.879751  33.529 -1736.574682 -1746.894695 -1756.970607 -1615.057564
88718    gdb_88719                 CN1CC1C1OC1C#N       2.60156    1.405390    1.122670   3.8354   73.38 -0.2339 -0.0098  0.2240  1114.3320  0.134812 -417.949547 -417.940860 -417.939916 -417.983345  31.507 -1653.128535 -1662.786526 -1672.269442 -1537.836934
88719    gdb_88720                 OC1CC1C1CC1C#C       3.24193    1.010340    0.840170   1.5415   82.88 -0.2356  0.0530  0.2886  1379.4105  0.157410 -385.820570 -385.811334 -385.810390 -385.855078  35.066 -1869.402649 -1880.494498 -1891.163406 -1741.801832
88720    gdb_88721                 OC1CC1C1CC1C#N       3.26340    1.020900    0.848240   4.0992   77.49 -0.2632  0.0343  0.2976  1343.6680  0.147269 -401.929566 -401.920726 -401.919782 -401.963868  32.838 -1789.194449 -1799.645611 -1809.721523 -1667.841738
88721    gdb_88722                 OC1CC1C1NC1C#C       3.37708    0.999190    0.836090   2.3152   79.40 -0.2389  0.0401  0.2790  1367.3952  0.146094 -401.859846 -401.850786 -401.849842 -401.894217  34.113 -1745.444521 -1755.757632 -1765.833544 -1624.135109
88722    gdb_88723                 OC1CC1C1NC1C#N       3.40466    1.006250    0.842260   4.8382   74.11 -0.2659  0.0192  0.2851  1333.9597  0.135806 -417.967110 -417.958416 -417.957471 -418.001320  32.006 -1664.149475 -1673.803074 -1683.285362 -1549.116408
88723    gdb_88724                 OC1CC1C1OC1C#C       3.48818    0.995800    0.842630   3.1470   75.68 -0.2524  0.0237  0.2761  1347.8071  0.133319 -421.742144 -421.733195 -421.732251 -421.776342  33.324 -1683.856396 -1693.350607 -1702.833523 -1569.175988
88724    gdb_88725                 OC1CC1C1OC1C#N       3.50835    1.005200    0.849030   4.5452   70.48 -0.2768  0.0008  0.2777  1313.6512  0.122944 -437.847293 -437.838693 -437.837749 -437.881351  31.280 -1601.234168 -1610.058200 -1618.948120 -1492.843283
88725    gdb_88726                 OC1CC1N1CC1C#C       3.30523    1.098490    0.901780   2.3979   79.65 -0.2283  0.0251  0.2533  1285.1831  0.145590 -401.854639 -401.845750 -401.844806 -401.888611  33.815 -1742.177082 -1752.597496 -1762.673409 -1620.617294
88726    gdb_88727                 OC1CC1N1CC1C#N       3.34564    1.099870    0.905840   2.3217   74.42 -0.2432  0.0034  0.2465  1257.1985  0.135221 -417.960099 -417.951533 -417.950588 -417.993937  31.816 -1659.750010 -1669.483929 -1678.966218 -1544.483509
88727    gdb_88728                 CC1CC1C1CC1C=O       3.38808    0.879740    0.760760   3.4989   85.62 -0.2410 -0.0137  0.2273  1538.1735  0.181147 -387.077242 -387.067735 -387.066791 -387.112444  35.136 -2030.124019 -2042.822919 -2054.677819 -1889.587731
88728    gdb_88729                 CC1CC1C1CN1C=O       3.76103    0.901030    0.797760   3.9166   81.98 -0.2471  0.0060  0.2531  1471.2757  0.169997 -403.129785 -403.120489 -403.119545 -403.164636  33.881 -1914.491053 -1926.433177 -1937.695081 -1780.111884
88729    gdb_88730                 CC1CC1C1NC1C=O       3.48356    0.882140    0.763520   3.4026   81.88 -0.2441 -0.0237  0.2203  1516.6383  0.169704 -403.117289 -403.107919 -403.106975 -403.152496  34.320 -1906.649701 -1918.545389 -1929.807293 -1772.493924
88730    gdb_88731                 CC1CC1C1OC1C=O       3.26959    1.006020    0.884190   3.0812   78.40 -0.2570 -0.0411  0.2158  1367.6330  0.156975 -422.997440 -422.988217 -422.987273 -423.032192  33.370 -1843.714313 -1854.813693 -1865.482601 -1716.010584
88731    gdb_88732                 CC1CC1N1CC1C=O       3.48510    0.939690    0.813870   2.8581   83.19 -0.2375 -0.0282  0.2093  1446.3458  0.169082 -403.110400 -403.101104 -403.100160 -403.145123  34.225 -1902.326791 -1914.268915 -1925.530819 -1767.867301
88732    gdb_88733                 CC1CN1C1CC1C=O       3.61134    0.926910    0.799670   4.3147   82.42 -0.2307 -0.0097  0.2210  1458.4846  0.169118 -403.113937 -403.104589 -403.103645 -403.148820  34.262 -1904.546291 -1916.455784 -1927.717688 -1770.187201
88733    gdb_88734                 CC1NC1C1CN1C=O       2.67532    1.231670    1.076170   4.9115   77.42 -0.2397  0.0223  0.2620  1206.6347  0.158896 -419.170527 -419.161548 -419.160604 -419.204715  32.827 -1791.452854 -1802.704718 -1813.373626 -1663.035019
88734    gdb_88735                 CC1NC1C1NC1C=O       3.62030    0.876560    0.761890   3.3071   78.50 -0.2473 -0.0266  0.2207  1501.2826  0.158321 -419.160139 -419.150860 -419.149916 -419.195481  33.501 -1784.934290 -1795.997901 -1806.666809 -1657.240601
88735    gdb_88736                 CC1NC1C1OC1C=O       3.37137    1.008150    0.883590   1.8383   74.80 -0.2565 -0.0447  0.2118  1347.0131  0.145734 -439.040054 -439.030971 -439.030026 -439.074713  32.510 -1721.850811 -1732.148861 -1742.224145 -1600.466097
88736    gdb_88737                 CC1OC1C1CC1C=O       3.17500    0.914000    0.872070   2.7937   77.26 -0.2521 -0.0240  0.2281  1402.8395  0.157088 -423.001294 -422.992135 -422.991191 -423.036284  33.398 -1846.132733 -1857.272273 -1867.941181 -1718.578351
88737    gdb_88738                 CC1OC1C1CN1C=O       2.67243    1.280610    1.101200   4.8564   73.67 -0.2473  0.0134  0.2607  1169.1350  0.146016 -439.052546 -439.043653 -439.042709 -439.086636  32.111 -1729.689653 -1740.106930 -1750.182842 -1607.947887
88738    gdb_88739                 CC1OC1C1NC1C=O       2.96104    0.973370    0.952830   1.7862   73.59 -0.2560 -0.0333  0.2226  1321.6213  0.145586 -439.041138 -439.032025 -439.031081 -439.076322  32.632 -1722.531030 -1732.810255 -1742.886167 -1601.475759
88739    gdb_88740                 CC1OC1C1OC1C=O       3.46498    1.007380    0.884990   2.4100   71.16 -0.2631 -0.0486  0.2145  1329.0353  0.132842 -458.921584 -458.912578 -458.911634 -458.956220  31.804 -1659.780758 -1669.238573 -1678.721489 -1545.119176
88740    gdb_88741                 CN1CC1C1CC1C=O       3.54825    0.891210    0.770440   3.0179   82.59 -0.2307 -0.0200  0.2107  1495.9045  0.169431 -403.108027 -403.098714 -403.097770 -403.143031  34.096 -1900.837713 -1912.769169 -1924.031073 -1766.554552
88741    gdb_88742                 CN1CC1C1CN1C=O       4.44985    0.800910    0.749280   2.9097   79.62 -0.2363 -0.0043  0.2320  1532.9254  0.158012 -419.160926 -419.151714 -419.150770 -419.195766  33.003 -1785.428140 -1796.533794 -1807.202702 -1657.419441
88742    gdb_88743                 CN1CC1C1NC1C=O       3.60831    0.900580    0.778030   3.3556   78.91 -0.2329 -0.0295  0.2034  1468.6047  0.157904 -419.147541 -419.138355 -419.137411 -419.182499  33.310 -1777.028932 -1788.150901 -1798.819809 -1649.094280
88743    gdb_88744                 CN1CC1C1OC1C=O       3.77702    0.897620    0.782180   2.6413   75.49 -0.2416 -0.0438  0.1978  1448.9185  0.145009 -439.028431 -439.019304 -439.018359 -439.063437  32.598 -1714.557273 -1724.827713 -1734.902998 -1593.390306
88744    gdb_88745                 OC1CC1C1CC1C=O       3.31873    0.915390    0.788750   3.4666   78.16 -0.2404 -0.0122  0.2281  1446.0359  0.157652 -423.000425 -422.991299 -422.990355 -423.035126  33.780 -1845.587428 -1856.747675 -1867.416583 -1717.851696
88745    gdb_88746                 OC1CC1C1CN1C=O       3.85009    0.918260    0.810150   4.5546   74.70 -0.2457  0.0067  0.2525  1398.1254  0.146459 -439.052281 -439.043333 -439.042389 -439.086759  32.560 -1729.523363 -1739.906127 -1749.982039 -1608.025070
88746    gdb_88747                 OC1CC1C1NC1C=O       3.43462    0.912950    0.788010   3.5229   74.39 -0.2433 -0.0220  0.2213  1429.1409  0.146172 -439.040697 -439.031677 -439.030733 -439.075523  32.991 -1722.254299 -1732.591882 -1742.667794 -1600.974379
88747    gdb_88748                 OC1CC1C1OC1C=O       3.35384    1.033510    0.894920   3.8606   70.92 -0.2560 -0.0402  0.2158  1296.0359  0.133468 -458.919793 -458.910952 -458.910008 -458.953994  32.033 -1658.656889 -1668.218244 -1677.701160 -1543.722341
88748    gdb_88749                 OC1CC1N1CC1C=O       3.41255    0.980910    0.846620   2.2716   75.44 -0.2383 -0.0376  0.2007  1352.3986  0.145676 -439.033069 -439.024280 -439.023335 -439.067222  32.643 -1717.467660 -1727.950198 -1738.025482 -1595.765427
88749    gdb_88750                CC1CC1C1CC2CC12       3.58580    1.029200    0.899550   0.1851   89.80 -0.2476  0.0870  0.3346  1396.6956  0.206613 -351.113501 -351.104684 -351.103740 -351.147353  34.583 -2189.210101 -2204.119715 -2217.160607 -2034.711738
88750    gdb_88751                CC1CC1C1CC2OC12       3.66679    1.047500    0.914160   1.7549   82.57 -0.2455  0.0881  0.3336  1339.7659  0.182326 -387.037378 -387.028784 -387.027840 -387.071041  33.088 -2005.109001 -2018.380816 -2030.235716 -1863.606976
88751    gdb_88752                CC1CC1C1OC2CC12       3.32052    1.129260    1.101190   1.6003   81.55 -0.2311  0.0738  0.3049  1230.5087  0.182425 -387.029437 -387.020951 -387.020007 -387.062790  33.069 -2000.125952 -2013.465538 -2025.320438 -1858.429399
88752    gdb_88753                CC1CN1C1CC2CC12       3.32800    1.134890    1.116390   1.3116   86.16 -0.2148  0.0840  0.2988  1239.5292  0.194689 -367.148424 -367.139841 -367.138897 -367.181811  33.711 -2062.520427 -2076.687697 -2089.135593 -1914.107645
88753    gdb_88754                CC1CN1C1CC2NC12       3.28692    1.197750    1.134530   2.3205   82.96 -0.2083  0.0782  0.2865  1195.8027  0.183144 -383.186182 -383.177676 -383.176731 -383.219661  33.048 -1937.609740 -1950.936149 -1962.790421 -1795.632064
88754    gdb_88755                CC1CN1C1CC2OC12       3.33304    1.216500    1.149400   1.7352   79.07 -0.2158  0.0778  0.2936  1167.1779  0.170314 -403.070566 -403.062154 -403.061210 -403.103949  32.307 -1877.330598 -1889.827440 -1901.089344 -1742.030245
88755    gdb_88756                CC1NC1C1CC2CN12       3.75775    1.057850    0.923530   2.7491   82.87 -0.2261  0.0752  0.3013  1331.7594  0.183631 -383.193525 -383.184962 -383.184018 -383.227256  32.930 -1942.217539 -1955.508179 -1967.363079 -1800.397995
88756    gdb_88757                CC1NC1C1OC2CC12       3.87068    1.060370    0.933720   1.4051   79.46 -0.2321  0.0713  0.3035  1311.5655  0.171041 -403.074932 -403.066451 -403.065507 -403.108754  32.327 -1880.070302 -1892.523846 -1903.785750 -1745.045426
88757    gdb_88758                CC1OC1C1CC2CC12       3.83367    1.017070    0.901010   1.8002   82.73 -0.2480  0.0826  0.3306  1362.1209  0.182474 -387.040729 -387.032095 -387.031151 -387.074685  33.029 -2007.211783 -2020.458498 -2032.313398 -1865.893619
88758    gdb_88759                CC1OC1C1CC2CN12       3.85811    1.056530    0.928270   3.2150   79.18 -0.2326  0.0744  0.3070  1311.7344  0.170802 -403.076573 -403.068086 -403.067142 -403.110300  32.202 -1881.100045 -1893.549823 -1904.811727 -1746.015555
88759    gdb_88760                CC1OC1C1CC2NC12       3.87557    1.034420    0.913640   2.2893   79.43 -0.2295  0.0779  0.3074  1326.8320  0.171025 -403.080613 -403.072119 -403.071175 -403.114320  32.284 -1883.635181 -1896.080567 -1907.342471 -1748.538141
88760    gdb_88761                CC1OC1C1CC2OC12       3.93184    1.036510    0.916690   2.7183   75.46 -0.2540  0.0799  0.3339  1304.0639  0.158147 -422.964447 -422.956033 -422.955089 -422.998155  31.548 -1823.010909 -1834.617943 -1845.286851 -1694.652060
88761    gdb_88762                CC1OC1C1OC2CC12       3.98676    1.055260    0.935850   0.8884   75.81 -0.2403  0.0628  0.3031  1293.9885  0.158166 -422.957392 -422.948994 -422.948050 -422.991201  31.604 -1818.583833 -1830.200907 -1840.869815 -1690.288363
88762    gdb_88763                CN1CC1C1CC2CC12       3.72763    1.055010    0.923630   1.4759   86.56 -0.2181  0.0823  0.3004  1346.0495  0.194880 -367.144660 -367.136031 -367.135087 -367.178216  33.584 -2060.158483 -2074.296888 -2086.744784 -1911.851751
88763    gdb_88764                CN1CC1C1CC2OC12       3.81639    1.073750    0.938750   2.6556   79.42 -0.2206  0.0821  0.3028  1290.1709  0.170598 -403.068077 -403.059678 -403.058733 -403.101462  32.071 -1875.768728 -1888.273727 -1899.535004 -1740.469630
88764    gdb_88765                CN1CC1C1OC2CC12       3.49148    1.135820    1.118460   2.4047   78.22 -0.2250  0.0676  0.2926  1195.1399  0.170557 -403.059809 -403.051496 -403.050552 -403.092967  32.082 -1870.580484 -1883.139449 -1894.401353 -1735.138941
88765    gdb_88766                OC1CC1C1CC2CC12       3.70466    1.043020    0.914870   1.3144   82.80 -0.2448  0.0819  0.3267  1332.3431  0.183014 -387.036514 -387.028010 -387.027066 -387.070130  33.306 -2004.566833 -2017.895124 -2029.750024 -1863.035315
88766    gdb_88767                OC1CC1C1CC2CN12       3.23013    1.248250    1.185580   3.1197   78.01 -0.2250  0.0703  0.2952  1136.1310  0.172089 -403.072675 -403.064696 -403.063752 -403.105304  31.862 -1878.654014 -1891.422568 -1902.684472 -1742.880520
88767    gdb_88768                OC1CC1C1CC2NC12       3.74391    1.060970    0.927220   1.5681   79.59 -0.2221  0.0836  0.3057  1297.8070  0.171610 -403.076170 -403.067815 -403.066871 -403.109576  32.528 -1880.847158 -1893.379768 -1904.641672 -1745.561238
88768    gdb_88769                OC1CC1C1CC2OC12       3.78928    1.063770    0.930290   2.0402   75.56 -0.2447  0.0796  0.3243  1274.5846  0.158753 -422.960484 -422.952218 -422.951274 -422.993864  31.790 -1820.524091 -1832.223996 -1842.892904 -1691.959419
88769    gdb_88770                OC1CC1C1CN2CC12       3.83737    1.031700    0.911620   3.0441   78.85 -0.2264  0.0763  0.3026  1314.8541  0.171520 -403.073755 -403.065392 -403.064447 -403.107394  32.319 -1879.331724 -1891.859314 -1903.120590 -1744.192013
88770    gdb_88771                OC1CC1C1OC2CC12       3.37056    1.174620    1.140740   2.3324   74.33 -0.2283  0.0715  0.2998  1155.8141  0.158853 -422.952498 -422.944345 -422.943401 -422.985523  31.764 -1815.512804 -1827.283618 -1837.952526 -1686.725367
88771    gdb_88772                 CC1CC1C1CC=CC1       3.46047    1.009690    0.859480   0.2076   90.80 -0.2332  0.0315  0.2647  1431.0868  0.206752 -351.159046 -351.150021 -351.149076 -351.193220  34.818 -2217.789998 -2232.569090 -2245.609355 -2063.493693
88772    gdb_88773                 CC1CC1C1CN=CO1       3.51323    1.153520    1.032370   1.7200   78.94 -0.2483  0.0239  0.2722  1230.0309  0.172323 -403.151736 -403.143229 -403.142284 -403.185588  31.790 -1928.265504 -1940.702732 -1951.964008 -1793.259452
88773    gdb_88774                 CC1CN1C1CC=CC1       3.53075    1.081050    0.907170   1.1511   87.84 -0.2213  0.0308  0.2521  1353.4859  0.194726 -367.194996 -367.186110 -367.185165 -367.229020  33.983 -2091.744776 -2105.721911 -2118.169180 -1943.731718
88774    gdb_88775                 CC1NC1C1CN=CO1       3.41377    1.231700    1.077260   2.8719   75.65 -0.2436  0.0283  0.2719  1175.5711  0.160905 -419.193243 -419.184860 -419.183916 -419.227042  30.932 -1805.707348 -1817.333207 -1828.002115 -1677.045413
88775    gdb_88776                 CC1OC1C1CC=CC1       3.65828    1.026430    0.910700   1.7412   83.63 -0.2382  0.0267  0.2649  1354.9539  0.182774 -387.086844 -387.078038 -387.077094 -387.121098  33.131 -2036.149361 -2049.288144 -2061.143044 -1895.018194
88776    gdb_88777                 CC1OC1C1CN=CO1       3.42709    1.258370    1.088020   2.8111   72.09 -0.2514  0.0214  0.2728  1148.8769  0.147955 -439.076355 -439.067993 -439.067049 -439.110380  30.249 -1744.630015 -1755.380499 -1765.456411 -1622.847461
88777    gdb_88778                 CN1CC1C1CC=CC1       3.63049    1.032980    0.877410   1.1582   87.63 -0.2203  0.0270  0.2472  1381.9043  0.195000 -367.190650 -367.181788 -367.180844 -367.224654  33.805 -2089.017622 -2103.009817 -2115.457713 -1940.992014
88778    gdb_88779                 CN1CC1C1CN=CO1       3.68233    1.156040    1.055270   0.7056   75.71 -0.2277  0.0183  0.2460  1192.7318  0.160503 -419.182228 -419.173867 -419.172923 -419.215911  30.821 -1798.795337 -1810.435001 -1821.103909 -1670.060610
88779    gdb_88780                 OC1CC1C1CC=CC1       3.56141    1.030650    0.880680   1.4873   83.79 -0.2302  0.0344  0.2646  1361.1336  0.183218 -387.082093 -387.073384 -387.072440 -387.116023  33.522 -2033.168066 -2046.367717 -2058.222617 -1891.833586
88780    gdb_88781                 OC1CC1C1CN=CO1       3.46635    1.241950    1.082590   1.2325   71.29 -0.2368  0.0121  0.2490  1136.5726  0.148813 -439.075069 -439.067020 -439.066076 -439.108396  30.374 -1743.823038 -1754.769933 -1764.845845 -1621.602483
88781    gdb_88782                 CC1CC1C1CCC1=O       2.97072    1.072910    0.863470   2.7201   84.08 -0.2316 -0.0149  0.2168  1395.5017  0.181371 -387.089774 -387.080451 -387.079507 -387.124833  34.570 -2037.987962 -2050.802323 -2062.657224 -1897.361940
88782    gdb_88783                 CC1CC1C1CNC1=O       3.08679    1.066550    0.875060   3.5680   80.58 -0.2381  0.0389  0.2771  1363.7051  0.170925 -403.159629 -403.150408 -403.149464 -403.194448  33.750 -1933.218432 -1945.207619 -1956.469523 -1798.819182
88783    gdb_88784                 CC1CC1C1COC1=N       3.13874    1.061940    0.874300   2.6565   80.76 -0.2591  0.0296  0.2887  1366.1512  0.171048 -403.135396 -403.126445 -403.125500 -403.169811  33.173 -1918.012006 -1930.170621 -1941.431897 -1783.359243
88784    gdb_88785                 CC1CC1C1COC1=O       3.17231    1.055260    0.873550   4.2369   75.82 -0.2620  0.0122  0.2742  1348.3136  0.159108 -423.040432 -423.031654 -423.030710 -423.074754  32.113 -1870.692180 -1882.070801 -1892.739709 -1742.718622
88785    gdb_88786                 CC1CC1C1NCC1=O       3.02626    1.079650    0.875020   2.6090   80.95 -0.2392 -0.0217  0.2175  1367.5668  0.170107 -403.127647 -403.118517 -403.117573 -403.162322  33.780 -1913.149439 -1925.195729 -1936.457633 -1778.659828
88786    gdb_88787                 CC1CC1C1OCC1=O       2.75557    1.298380    1.059290   0.8403   75.75 -0.2573 -0.0348  0.2225  1194.7270  0.157869 -423.006836 -422.998044 -422.997100 -423.040731  32.606 -1849.610388 -1860.980223 -1871.649131 -1721.368884
88787    gdb_88788                 CC1CC1N1CCC1=O       2.69786    1.261870    1.070500   3.4425   81.06 -0.2328  0.0351  0.2679  1224.1306  0.170993 -403.160602 -403.151599 -403.150655 -403.195245  33.134 -1933.828998 -1945.954982 -1957.216886 -1799.319307
88788    gdb_88789                 CC1CN1C1CCC1=O       2.82509    1.295360    1.072410   1.4478   80.66 -0.2149 -0.0250  0.1900  1205.4233  0.169931 -403.125077 -403.116206 -403.115262 -403.158804  33.520 -1911.536741 -1923.745556 -1935.007460 -1776.452251
88789    gdb_88790                 CC1CN1C1CNC1=O       2.80071    1.357180    1.097060   2.2906   76.95 -0.2187  0.0265  0.2452  1158.2150  0.159590 -419.195259 -419.186529 -419.185585 -419.228833  32.602 -1806.972406 -1818.380520 -1829.049428 -1678.169282
88790    gdb_88791                 CC1CN1C1COC1=N       2.85743    1.315450    1.081770   1.0599   77.13 -0.2315  0.0175  0.2490  1171.5250  0.159484 -419.170643 -419.162089 -419.161145 -419.204085  32.145 -1791.525645 -1803.044200 -1813.713108 -1662.639689
88791    gdb_88792                 CC1CN1C1COC1=O       2.87214    1.339900    1.094840   2.7233   72.16 -0.2358  0.0001  0.2359  1143.6342  0.147573 -439.075087 -439.066709 -439.065765 -439.108394  31.080 -1743.834333 -1754.574777 -1764.650689 -1621.601228
88792    gdb_88793                 CC1NC1C1CCC1=O       2.65039    1.366970    1.077830   3.4814   79.56 -0.2366 -0.0153  0.2213  1193.4358  0.170460 -403.131810 -403.122846 -403.121901 -403.165967  33.483 -1915.761759 -1927.912216 -1939.173492 -1780.947098
88793    gdb_88794                 CC1NC1C1CNC1=O       2.73166    1.368830    1.056250   4.1680   76.67 -0.2448  0.0379  0.2826  1178.3907  0.159996 -419.202031 -419.193200 -419.192256 -419.235933  32.641 -1811.221897 -1822.566633 -1833.235541 -1682.624595
88794    gdb_88795                 CC1NC1C1COC1=N       2.77547    1.335900    1.042650   3.3785   76.86 -0.2495  0.0286  0.2781  1189.7037  0.159979 -419.176336 -419.167712 -419.166768 -419.210090  32.112 -1795.098054 -1806.572683 -1817.241591 -1666.407880
88795    gdb_88796                 CC1NC1C1COC1=O       2.80688    1.356570    1.059470   4.9828   71.91 -0.2572  0.0120  0.2692  1159.9182  0.148066 -439.082449 -439.073999 -439.073055 -439.116064  31.053 -1748.454055 -1759.149318 -1769.225230 -1626.414222
88796    gdb_88797                 CC1NC1C1NCC1=O       3.13266    1.077150    0.871610   2.7773   77.47 -0.2370 -0.0230  0.2140  1349.9164  0.158839 -419.170066 -419.161074 -419.160130 -419.204677  32.918 -1791.163572 -1802.407278 -1813.076186 -1663.011174
88797    gdb_88798                 CC1NC1C1OCC1=O       3.17840    1.091680    0.886050   2.0396   74.07 -0.2463 -0.0314  0.2150  1318.5916  0.146120 -439.049903 -439.040974 -439.040029 -439.084744  32.014 -1728.031147 -1738.425833 -1748.501118 -1606.760640
88798    gdb_88799                 CC1OC1C1CCC1=O       2.69678    1.381700    1.087240   2.7970   75.91 -0.2460 -0.0233  0.2227  1169.5832  0.157548 -423.015571 -423.006671 -423.005727 -423.049913  32.753 -1855.091679 -1866.393744 -1877.062652 -1727.130671
88799    gdb_88800                 CC1OC1C1CNC1=O       2.76762    1.388560    1.064370   3.5417   73.00 -0.2529  0.0303  0.2832  1154.1388  0.147181 -439.085994 -439.077264 -439.076320 -439.119908  31.881 -1750.678574 -1761.198135 -1771.274047 -1628.826366
88800    gdb_88801                 CC1OC1C1COC1=N       2.81123    1.356390    1.050980   2.7752   73.22 -0.2645  0.0208  0.2854  1164.9650  0.147145 -439.060014 -439.051485 -439.050541 -439.093786  31.363 -1734.375890 -1745.021580 -1755.097492 -1612.434576
88801    gdb_88802                 CC1OC1C1COC1=O       2.84235    1.376500    1.066850   4.3112   68.30 -0.2723  0.0037  0.2760  1136.1787  0.135219 -458.965546 -458.957190 -458.956246 -458.999177  30.309 -1687.367308 -1697.233005 -1706.715921 -1572.075080
88802    gdb_88803                 CC1OC1C1NCC1=O       3.18451    1.074940    0.880280   4.0216   73.80 -0.2490 -0.0290  0.2200  1328.7540  0.145950 -439.051930 -439.043003 -439.042059 -439.086645  32.210 -1729.303107 -1739.699049 -1749.774961 -1607.953534
88803    gdb_88804                 CC1OC1C1OCC1=O       3.23099    1.087190    0.894040   2.5806   70.39 -0.2601 -0.0376  0.2225  1299.0044  0.133275 -458.931145 -458.922314 -458.921370 -458.965982  31.276 -1665.780371 -1675.348001 -1684.830917 -1551.244919
88804    gdb_88805                 CN1CC1C1CCC1=O       3.05972    1.099610    0.886080   2.5521   81.16 -0.2260 -0.0216  0.2045  1346.1117  0.169559 -403.120711 -403.111570 -403.110625 -403.155655  33.553 -1908.797037 -1920.836424 -1932.097701 -1774.476225
88805    gdb_88806                 CN1CC1C1CNC1=O       3.18271    1.097020    0.897160   3.2300   77.54 -0.2280  0.0324  0.2603  1313.1875  0.159203 -419.190544 -419.181541 -419.180597 -419.225116  32.699 -1804.013701 -1815.250505 -1825.919413 -1675.836831
88806    gdb_88807                 CN1CC1C1COC1=N       2.89691    1.273070    1.062670   1.9873   76.63 -0.2245  0.0203  0.2448  1183.5233  0.159628 -419.165592 -419.156989 -419.156045 -419.199232  31.978 -1788.356097 -1799.843904 -1810.512812 -1659.594388
88807    gdb_88808                 CN1CC1C1COC1=O       3.27367    1.084570    0.895530   3.5445   72.89 -0.2399  0.0054  0.2453  1298.2353  0.147304 -439.070672 -439.062089 -439.061145 -439.104810  31.092 -1741.063881 -1751.675686 -1761.751598 -1619.352235
88808    gdb_88809                 CN1CC1C1NCC1=O       2.87293    1.265440    1.060250   2.5406   76.46 -0.2232 -0.0324  0.1908  1193.7228  0.158641 -419.156990 -419.148198 -419.147254 -419.190885  32.612 -1782.958264 -1794.327473 -1804.996381 -1654.356570
88809    gdb_88810                 CN1CC1C1OCC1=O       2.84616    1.297060    1.078090   0.9644   72.77 -0.2317 -0.0399  0.1918  1162.4271  0.146068 -439.036593 -439.027955 -439.027011 -439.070352  31.631 -1719.679002 -1730.256294 -1740.332206 -1597.729530
88810    gdb_88811                 OC1CC1C1CCC1=O       2.99338    1.097750    0.895140   2.3015   76.93 -0.2304 -0.0119  0.2185  1320.3789  0.157860 -423.013132 -423.004175 -423.003230 -423.047822  33.240 -1853.561185 -1864.827481 -1875.495762 -1725.818550
88811    gdb_88812                 OC1CC1C1CNC1=O       3.11644    1.092180    0.902260   2.9505   73.42 -0.2375  0.0421  0.2796  1289.9778  0.147438 -439.082950 -439.074075 -439.073131 -439.117561  32.408 -1748.768437 -1759.197009 -1769.272921 -1627.353603
88812    gdb_88813                 OC1CC1C1COC1=N       3.17688    1.087730    0.900160   2.6897   73.55 -0.2570  0.0329  0.2898  1292.4199  0.147541 -439.058932 -439.050320 -439.049376 -439.093167  31.836 -1733.696925 -1744.290532 -1754.366444 -1612.046148
88813    gdb_88814                 OC1CC1C1COC1=O       2.87975    1.411330    1.119410   4.2065   67.37 -0.2380 -0.0066  0.2315  1090.6483  0.136404 -458.965477 -458.957559 -458.956615 -458.998242  30.004 -1687.324010 -1697.464556 -1706.947472 -1571.488359
88814    gdb_88815                 OC1CC1C1NCC1=O       2.85388    1.378460    1.091890   3.4722   72.05 -0.2305 -0.0425  0.1880  1130.4621  0.147400 -439.051367 -439.043103 -439.042159 -439.084414  31.665 -1728.949820 -1739.761800 -1749.837712 -1606.553562
88815    gdb_88816                 OC1CC1C1OCC1=O       2.83597    1.409210    1.112370   1.9885   68.33 -0.2397 -0.0506  0.1891  1099.3732  0.134672 -458.930765 -458.922576 -458.921632 -458.963842  30.825 -1665.541918 -1675.512408 -1684.995324 -1549.902049
88816    gdb_88817                 OC1CC1N1CCC1=O       2.84390    1.441880    1.055550   4.1473   74.12 -0.2417  0.0200  0.2617  1141.0780  0.148269 -439.088264 -439.080119 -439.079175 -439.121292  30.898 -1752.103019 -1762.989673 -1773.065585 -1629.694839
88817    gdb_88818                  CC1CC1C1CCC1C       2.85250    1.052390    0.858810   0.1063   93.30 -0.2542  0.0829  0.3371  1480.3055  0.229038 -352.339834 -352.329936 -352.328992 -352.374791  37.923 -2330.893476 -2346.901858 -2361.128742 -2163.717548
88818    gdb_88819                  CC1CC1C1CCC1O       2.95855    1.066470    0.874270   1.2484   86.59 -0.2484  0.0744  0.3227  1419.0535  0.205401 -388.265096 -388.255424 -388.254480 -388.299903  36.729 -2147.661475 -2162.033941 -2175.074833 -1993.506359
88819    gdb_88820                  CC1CC1C1COC1C       2.91538    1.066600    0.861940   1.9208   85.85 -0.2386  0.0847  0.3233  1429.9969  0.205060 -388.263872 -388.254018 -388.253074 -388.299946  36.254 -2146.893404 -2161.151664 -2174.192556 -1993.533342
88820    gdb_88821                  CC1CC1C1OCC1C       2.89204    1.107030    0.884150   1.5793   86.51 -0.2379  0.0849  0.3228  1412.3136  0.205201 -388.264194 -388.254412 -388.253468 -388.299615  36.203 -2147.095462 -2161.398902 -2174.439794 -1993.325637
88821    gdb_88822                  CC1CC1C1OCC1O       2.94792    1.136720    0.900360   2.1112   79.82 -0.2430  0.0637  0.3067  1348.3364  0.181366 -424.187568 -424.177938 -424.176994 -424.223020  35.105 -1962.678725 -1975.299813 -1987.154713 -1822.043290
88822    gdb_88823                  CC1CCC1C1CC1O       2.90774    1.065150    0.872900   1.2461   85.92 -0.2444  0.0713  0.3157  1413.7302  0.205539 -388.263115 -388.253581 -388.252636 -388.297772  36.546 -2146.418380 -2160.877442 -2173.917707 -1992.169138
88823    gdb_88824                  CC1CCC1C1CN1C       2.93828    1.078940    0.879360   1.2884   90.08 -0.2183  0.0782  0.2965  1430.3790  0.217243 -368.371007 -368.361259 -368.360314 -368.405904  36.932 -2201.850642 -2217.063971 -2230.697231 -2041.014438
88824    gdb_88825                  CC1CN1C1CCC1C       2.90131    1.137930    0.914200   1.1795   90.27 -0.2190  0.0800  0.2989  1394.2846  0.216861 -368.376953 -368.367150 -368.366206 -368.411855  37.128 -2205.581811 -2220.760626 -2234.394514 -2044.748744
88825    gdb_88826                  CC1CN1C1CCC1O       2.82012    1.233800    0.957840   2.4262   82.74 -0.2280  0.0808  0.3088  1299.1432  0.193985 -404.305987 -404.296733 -404.295789 -404.340244  35.391 -2024.716774 -2038.462359 -2050.910255 -1876.593902
88826    gdb_88827                  CC1CN1C1COC1C       2.96747    1.161060    0.918230   2.7470   82.95 -0.2292  0.0796  0.3087  1343.1592  0.193034 -404.299925 -404.290309 -404.289365 -404.335167  35.377 -2020.912815 -2034.431241 -2046.879137 -1873.408039
88827    gdb_88828                  CC1COC1C1CC1O       2.97566    1.170820    0.928690   2.5964   78.97 -0.2478  0.0701  0.3180  1312.3843  0.182164 -424.188588 -424.179401 -424.178457 -424.223166  34.497 -1963.318784 -1976.217859 -1988.072759 -1822.134906
88828    gdb_88829                  CC1COC1C1CN1C       2.96533    1.138400    0.905800   2.4464   83.30 -0.2246  0.0721  0.2966  1363.2002  0.193381 -404.294422 -404.284801 -404.283857 -404.329811  35.212 -2017.459633 -2030.974922 -2043.422818 -1870.047101
88829    gdb_88830                  CC1NC1C1OCC1C       2.94373    1.103180    0.886000   1.4906   82.88 -0.2409  0.0693  0.3102  1393.7748  0.193885 -404.306601 -404.296913 -404.295968 -404.342368  35.374 -2025.102065 -2038.575311 -2051.022579 -1877.926732
88830    gdb_88831                  CC1NC1C1OCC1O       3.02904    1.131090    0.900770   1.9745   76.23 -0.2418  0.0605  0.3023  1330.3329  0.170190 -440.230327 -440.220867 -440.219922 -440.265601  34.236 -1840.906211 -1852.744795 -1864.006072 -1706.536453
88831    gdb_88832                  CC1OC1C1CCC1C       2.98869    1.048780    0.869340   1.6669   86.35 -0.2545  0.0819  0.3364  1437.5207  0.204909 -388.267384 -388.257671 -388.256727 -388.302566  36.351 -2149.097216 -2163.443954 -2176.484846 -1995.177416
88832    gdb_88833                  CC1OC1C1CCC1O       3.10841    1.061890    0.879290   2.4324   79.44 -0.2495  0.0703  0.3197  1379.4264  0.181275 -424.192419 -424.182951 -424.182007 -424.227198  35.181 -1965.722771 -1978.445516 -1990.300416 -1824.665023
88833    gdb_88834                  CC1OC1C1COC1C       3.03176    1.080080    0.887700   1.9926   79.05 -0.2452  0.0835  0.3288  1372.0939  0.181064 -424.190868 -424.181299 -424.180355 -424.226213  34.640 -1964.749504 -1977.408871 -1989.263771 -1824.046926
88834    gdb_88835                  CC1OC1C1OCC1C       2.97396    1.110600    0.899440   0.5546   79.21 -0.2465  0.0642  0.3106  1366.0808  0.181019 -424.189518 -424.179892 -424.178948 -424.225271  34.668 -1963.902367 -1976.525966 -1988.380866 -1823.455813
88835    gdb_88836                  CC1OC1C1OCC1O       3.10783    1.139650    0.938760   1.6041   71.87 -0.2535  0.0555  0.3090  1286.1416  0.157606 -460.115150 -460.105966 -460.105022 -460.150162  33.260 -1780.902545 -1792.025769 -1802.694678 -1653.105945
88836    gdb_88837                  CC1OCC1C1CC1O       2.95773    1.092810    0.882430   3.0855   78.73 -0.2363  0.0751  0.3114  1356.6015  0.181596 -424.186915 -424.177440 -424.176496 -424.222356  34.918 -1962.268961 -1974.987314 -1986.842214 -1821.626624
88837    gdb_88838                  CC1OCC1C1CN1C       2.99111    1.099230    0.884820   1.8047   82.69 -0.2268  0.0803  0.3071  1378.0201  0.193354 -404.294428 -404.284806 -404.283862 -404.330041  35.218 -2017.463398 -2030.978059 -2043.425955 -1870.191428
88838    gdb_88839                  CN1CC1C1CCC1O       2.81841    1.150260    0.922820   0.8742   82.69 -0.2250  0.0705  0.2955  1341.5630  0.193744 -404.297235 -404.287757 -404.286812 -404.331875  35.744 -2019.224816 -2032.829838 -2045.277107 -1871.342280
88839    gdb_88840                  CN1CC1C1OCC1O       3.01693    1.172060    0.924250   3.2607   76.61 -0.2212  0.0550  0.2762  1298.5244  0.169557 -440.217697 -440.208226 -440.207281 -440.253136  34.116 -1832.980772 -1844.812454 -1856.073731 -1698.714554
88840    gdb_88841                  OC1CC1C1CCC1O       2.78278    1.145340    0.928760   2.0578   78.72 -0.2454  0.0722  0.3176  1314.7412  0.182036 -424.189221 -424.179929 -424.178985 -424.223607  35.420 -1963.715997 -1976.549184 -1988.404084 -1822.411638
88841    gdb_88842                  OC1CC1C1OCC1O       3.00559    1.149720    0.916230   2.5688   72.57 -0.2402  0.0643  0.3045  1285.7818  0.157821 -460.109354 -460.100109 -460.099164 -460.144294  33.793 -1777.265503 -1788.350449 -1799.018730 -1649.423722
88842    gdb_88843                 CC1CC1C1CCC=C1       3.49141    1.002440    0.852190   0.2189   91.99 -0.2326  0.0305  0.2631  1445.2522  0.206896 -351.159303 -351.150272 -351.149328 -351.193449  34.796 -2217.951268 -2232.726595 -2245.767487 -2063.637393
88843    gdb_88844                 CC1CC1C1COC=N1       3.54994    1.115310    0.999130   1.3883   79.56 -0.2495  0.0200  0.2695  1255.9048  0.172465 -403.149495 -403.141002 -403.140058 -403.183274  31.746 -1926.859256 -1939.305269 -1950.567173 -1791.807396
88844    gdb_88845                 CC1CC1C1OCC=C1       3.57699    1.073140    0.904390   1.2489   85.47 -0.2293  0.0195  0.2488  1351.5716  0.182568 -387.080702 -387.071798 -387.070854 -387.115074  33.321 -2032.295201 -2045.372488 -2057.227388 -1891.238080
88845    gdb_88846                 CC1CN1C1CCC=C1       3.55180    1.071360    0.900100   1.1922   88.90 -0.2193  0.0289  0.2482  1367.8682  0.194800 -367.194291 -367.185394 -367.184450 -367.228295  33.989 -2091.302382 -2105.272615 -2117.720511 -1943.276774
88846    gdb_88847                 CC1NC1C1COC=N1       3.40645    1.203160    1.042190   2.3338   76.26 -0.2449  0.0242  0.2690  1197.5221  0.160999 -419.191081 -419.182657 -419.181713 -419.225119  30.913 -1804.350674 -1815.950805 -1826.619713 -1675.838713
88847    gdb_88848                 CC1NC1C1OCC=C1       3.74917    1.046390    0.900080   1.4870   82.00 -0.2298  0.0181  0.2478  1343.6866  0.171331 -403.123795 -403.115048 -403.114104 -403.158123  32.457 -1910.732275 -1923.018901 -1934.280805 -1776.024918
88848    gdb_88849                 CC1OC1C1CCC=C1       3.74544    0.981800    0.856210   1.8936   84.94 -0.2395  0.0239  0.2634  1412.3990  0.182713 -387.087351 -387.078471 -387.077527 -387.121726  33.242 -2036.467508 -2049.559856 -2061.414756 -1895.412270
88849    gdb_88850                 CC1OC1C1COC=N1       3.44271    1.226120    1.059110   1.8285   72.63 -0.2520  0.0171  0.2691  1167.8441  0.148149 -439.075128 -439.066783 -439.065839 -439.109103  30.183 -1743.860061 -1754.621213 -1764.697125 -1622.046132
88850    gdb_88851                 CC1OC1C1OCC=C1       3.88113    1.034310    0.903840   1.1280   78.25 -0.2365  0.0122  0.2487  1327.6772  0.158430 -423.006801 -422.998105 -422.997161 -423.041211  31.757 -1849.588425 -1861.018502 -1871.687410 -1721.670088
88851    gdb_88852                 CN1CC1C1CCC=C1       3.65891    1.023960    0.871030   1.2691   88.80 -0.2181  0.0242  0.2424  1396.1489  0.195083 -367.190794 -367.181904 -367.180960 -367.224838  33.812 -2089.107983 -2103.082608 -2115.530504 -1941.107475
88852    gdb_88853                 CN1CC1C1COC=N1       3.84714    1.067040    0.913240   1.3634   76.62 -0.2273  0.0185  0.2458  1288.8216  0.160281 -419.180757 -419.172255 -419.171311 -419.214978  30.957 -1797.872271 -1809.423457 -1820.092365 -1669.475144
88853    gdb_88854                 CN1CC1C1OCC=C1       3.74094    1.100200    0.929440   2.1882   82.37 -0.2202  0.0129  0.2331  1300.4893  0.170885 -403.111556 -403.102879 -403.101935 -403.145584  32.267 -1903.052192 -1915.382744 -1926.644648 -1768.156582
88854    gdb_88855                 OC1CC1C1CCC=C1       3.59473    1.023110    0.872660   1.3522   84.84 -0.2298  0.0332  0.2630  1374.9108  0.183297 -387.082341 -387.073614 -387.072670 -387.116276  33.517 -2033.323688 -2046.512044 -2058.366944 -1891.992346
88855    gdb_88856                 OC1CC1C1COC=N1       3.47612    1.222840    1.058600   3.0505   71.92 -0.2245  0.0039  0.2284  1149.0985  0.149255 -439.076552 -439.068672 -439.067728 -439.109617  29.892 -1744.753634 -1755.806578 -1765.882490 -1622.368671
88856    gdb_88857                 OC1CC1C1OCC=C1       3.61881    1.166630    0.957230   2.6955   77.74 -0.2396  0.0127  0.2524  1239.8927  0.159655 -423.005654 -422.997376 -422.996432 -423.039130  31.537 -1848.868672 -1860.561047 -1871.229955 -1720.364242
88857    gdb_88858                  CC1CC1C1CCCC1       3.21382    0.966360    0.834130   0.0816   92.74 -0.2579  0.0814  0.3393  1516.1271  0.230624 -352.366290 -352.356683 -352.355739 -352.401703  36.432 -2347.494854 -2363.685841 -2377.912725 -2180.605070
88858    gdb_88859                  CC1CC1C1CCCO1       3.32054    1.090030    0.968960   1.6327   85.99 -0.2411  0.0852  0.3263  1344.9003  0.206992 -388.289713 -388.280556 -388.279612 -388.324324  34.632 -2163.108864 -2177.804497 -2190.845390 -2008.830757
88859    gdb_88860                  CC1CC1C1CCOC1       3.38975    0.965690    0.834200   1.8246   85.66 -0.2376  0.0802  0.3178  1465.2767  0.206733 -388.285526 -388.276131 -388.275187 -388.320823  34.763 -2160.481484 -2175.027770 -2188.068662 -2006.633847
88860    gdb_88861                  CC1CC1C1COCO1       3.46982    1.093410    0.984010   1.1841   78.27 -0.2546  0.0872  0.3417  1286.9841  0.183267 -424.211540 -424.202651 -424.201707 -424.246043  32.869 -1977.721370 -1990.807443 -2002.662343 -1836.490430
88861    gdb_88862                  CC1CC1C1OCCO1       3.50367    1.060620    0.901250   0.8212   79.55 -0.2514  0.0921  0.3434  1362.5036  0.182716 -424.215313 -424.206186 -424.205242 -424.250465  33.157 -1980.088962 -1993.025687 -2004.880587 -1839.265275
88862    gdb_88863                  CC1CN1C1CCOC1       3.42778    1.072410    0.940490   2.5452   82.52 -0.2279  0.0809  0.3088  1334.7446  0.194991 -404.320849 -404.311797 -404.310853 -404.355623  33.721 -2034.042813 -2047.915155 -2060.363051 -1886.244363
88863    gdb_88864                  CC1NC1C1CCCO1       3.21576    1.178090    1.033240   1.9471   82.38 -0.2367  0.0727  0.3095  1268.2764  0.195932 -404.331568 -404.322645 -404.321701 -404.365805  33.657 -2040.769082 -2054.722372 -2067.170268 -1892.633660
88864    gdb_88865                  CC1NC1C1COCO1       3.36120    1.180610    1.042110   2.4863   74.84 -0.2464  0.0680  0.3144  1216.6245  0.172207 -440.253400 -440.244754 -440.243810 -440.287370  31.895 -1855.384726 -1867.734103 -1878.996007 -1720.196697
88865    gdb_88866                  CC1NC1C1OCCO1       3.61498    1.060960    0.899130   1.1860   76.00 -0.2473  0.0792  0.3266  1342.4869  0.171506 -440.257402 -440.248452 -440.247508 -440.292362  32.286 -1857.896017 -1870.054631 -1881.316535 -1723.329222
88866    gdb_88867                  CC1OC1C1CCCC1       3.45012    0.941090    0.838520   1.7921   85.86 -0.2551  0.0801  0.3352  1483.9533  0.206602 -388.294358 -388.284994 -388.284050 -388.329632  34.823 -2166.023644 -2180.589382 -2193.630274 -2012.161574
88867    gdb_88868                  CC1OC1C1CCCO1       3.23411    1.208250    1.054820   1.4256   78.59 -0.2440  0.0843  0.3284  1233.2693  0.183117 -424.215700 -424.206861 -424.205916 -424.249954  32.913 -1980.331808 -1993.449256 -2005.303528 -1838.944617
88868    gdb_88869                  CC1OC1C1CCOC1       3.67437    0.937170    0.840830   2.5932   78.70 -0.2505  0.0772  0.3278  1434.0186  0.182866 -424.212718 -424.203616 -424.202672 -424.248041  33.068 -1978.460576 -1991.412989 -2003.267889 -1837.744193
88869    gdb_88870                  CC1OC1C1COCO1       3.39733    1.204670    1.056950   1.7602   71.14 -0.2564  0.0849  0.3414  1186.8006  0.159291 -460.136981 -460.128383 -460.127438 -460.171113  31.185 -1794.601694 -1806.092639 -1816.760919 -1666.252886
88870    gdb_88871                  CC1OC1C1OCCO1       3.73063    1.063170    0.900230   2.5919   72.24 -0.2537  0.0779  0.3316  1320.7386  0.158493 -460.139386 -460.130478 -460.129534 -460.174909  31.642 -1796.110853 -1807.407270 -1818.076178 -1668.634910
88871    gdb_88872                  CN1CC1C1CCCC1       3.37885    0.988430    0.845440   1.3049   89.60 -0.2188  0.0769  0.2957  1468.7257  0.218880 -368.397921 -368.388469 -368.387525 -368.433534  35.396 -2218.739420 -2234.138490 -2247.772379 -2058.352512
88872    gdb_88873                  CN1CC1C1CCCO1       3.47244    1.092510    0.960020   2.3061   82.65 -0.2164  0.0765  0.2929  1323.1426  0.195294 -404.320133 -404.311016 -404.310072 -404.355235  33.626 -2033.593517 -2047.425070 -2059.872966 -1886.000890
88873    gdb_88874                  CN1CC1C1CCOC1       3.58389    0.979970    0.851440   0.7240   82.47 -0.2245  0.0751  0.2996  1418.0890  0.195140 -404.316449 -404.307256 -404.306312 -404.351769  33.678 -2031.281774 -2045.065636 -2057.513532 -1883.825944
88874    gdb_88875                  CN1CC1C1COCO1       3.62176    1.098150    1.013600   0.7217   74.91 -0.2234  0.0837  0.3071  1244.0736  0.171624 -440.241934 -440.233264 -440.232319 -440.276008  31.819 -1848.189708 -1860.524024 -1871.785301 -1713.066940
88875    gdb_88876                  CN1CC1C1OCCO1       3.62430    1.121220    0.997120   2.5385   75.83 -0.2221  0.0815  0.3036  1257.9984  0.171295 -440.243910 -440.235080 -440.234135 -440.278664  31.986 -1849.429665 -1861.663581 -1872.924857 -1714.733603
88876    gdb_88877                  OC1CC1C1CCCC1       3.29448    0.989570    0.855860   1.3448   85.69 -0.2511  0.0794  0.3305  1442.5430  0.207070 -388.289390 -388.280088 -388.279144 -388.324637  35.134 -2162.906179 -2177.510823 -2190.551715 -2009.027167
88877    gdb_88878                  OC1CC1C1CCCO1       3.31330    1.171100    1.005510   3.4700   78.33 -0.2219  0.0761  0.2980  1250.5683  0.183829 -424.215479 -424.206882 -424.205938 -424.249511  32.922 -1980.193128 -1993.462434 -2005.317334 -1838.666631
88878    gdb_88879                  OC1CC1C1CCOC1       3.47957    0.991020    0.855460   2.6978   78.65 -0.2348  0.0745  0.3093  1390.5055  0.183129 -424.208726 -424.199631 -424.198687 -424.243795  33.485 -1975.955560 -1988.912366 -2000.767266 -1835.079789
88879    gdb_88880                  OC1CC1C1COCO1       3.45707    1.173520    1.020760   2.1636   70.75 -0.2313  0.0805  0.3118  1194.7496  0.160099 -460.135942 -460.127628 -460.126684 -460.169572  31.236 -1793.949712 -1805.618869 -1816.287777 -1665.285894
88880    gdb_88881                  OC1CC1C1OCCO1       3.44022    1.211800    1.031550   2.7744   71.62 -0.2307  0.0783  0.3090  1190.9627  0.159880 -460.139362 -460.130981 -460.130037 -460.173213  31.321 -1796.095793 -1807.722907 -1818.391815 -1667.570655
88881    gdb_88882                CC1CC1N=C(N)C#N       3.18785    0.889870    0.787590   4.8736   86.50 -0.2382 -0.0386  0.1997  1486.5403  0.146641 -398.130583 -398.120927 -398.119983 -398.165867  35.012 -1754.459316 -1764.397803 -1774.473715 -1633.362629
88882    gdb_88883                NC(=NC1CC1O)C#N       3.68850    0.998120    0.859570   5.9428   75.07 -0.2452 -0.0358  0.2094  1312.2167  0.123500 -434.049025 -434.039958 -434.039014 -434.083288  33.218 -1566.947704 -1575.478061 -1584.367981 -1458.325268
88883    gdb_88884                CC1CC1N=C(N)C=O       3.67108    0.815570    0.746580   2.8116   87.63 -0.2276 -0.0586  0.1691  1562.0860  0.157860 -419.214142 -419.204486 -419.203542 -419.249386  35.332 -1818.821659 -1829.648699 -1840.317607 -1691.066474
88884    gdb_88885                NC(C=O)=NC1CC1O       3.76047    0.968740    0.837470   3.8371   75.03 -0.2330 -0.0566  0.1764  1352.2855  0.134622 -455.131420 -455.122306 -455.121361 -455.165830  33.583 -1630.579626 -1639.969044 -1649.451332 -1515.416037
88885    gdb_88886                 CC1CC1N=C1CCO1       4.32620    0.833300    0.774120   2.1080   86.25 -0.2256  0.0290  0.2546  1552.9536  0.170658 -403.133458 -403.124440 -403.123496 -403.168039  33.138 -1916.795894 -1928.912465 -1940.174369 -1782.247297
88886    gdb_88887                 OC1CC1N=C1CCO1       4.55206    0.852340    0.776770   4.0661   78.65 -0.2271  0.0148  0.2419  1479.3041  0.147332 -439.056888 -439.048385 -439.047441 -439.090825  31.555 -1732.414297 -1743.076302 -1753.152214 -1610.576522
88887    gdb_88888                  CC1CC1N=CNC=O       4.88706    0.633230    0.600020   2.0865   88.62 -0.2337 -0.0203  0.2134  1863.2512  0.158521 -419.228361 -419.218896 -419.217952 -419.263439  34.064 -1827.744209 -1838.691104 -1849.360012 -1699.884858
88888    gdb_88889                  CC1CC1N=COC=O       3.72007    0.729080    0.673550   3.9595   79.80 -0.2578 -0.0265  0.2314  1678.1434  0.145277 -439.095293 -439.085811 -439.084867 -439.130658  33.293 -1756.513780 -1766.561454 -1776.637366 -1635.572088
88889    gdb_88890                  OC1CC1N=CNC=O       3.21993    0.947130    0.790380   5.8879   78.07 -0.2275 -0.0284  0.1991  1426.6973  0.134605 -455.141822 -455.132747 -455.131802 -455.176622  32.677 -1637.106975 -1646.520865 -1656.003154 -1522.188114
88890    gdb_88891                  OC1CC1N=COC=O       3.78474    0.771680    0.678920   3.5194   72.52 -0.2493 -0.0367  0.2127  1587.0947  0.121703 -475.016009 -475.006950 -475.006005 -475.050904  31.925 -1570.429124 -1578.964501 -1587.853794 -1462.307441
88891    gdb_88892                  CC1CC1CC#CC#C       6.24679    0.568460    0.543570   1.4829   98.92 -0.2385 -0.0075  0.2310  2021.4461  0.156858 -348.692295 -348.682369 -348.681425 -348.727945  36.224 -1925.584785 -1936.244280 -1946.913188 -1798.956606
88892    gdb_88893                  CC1CC1CC#CC#N       6.20142    0.568210    0.543590   5.6620   91.51 -0.2780 -0.0347  0.2432  1981.8365  0.146790 -364.793535 -364.784026 -364.783082 -364.829065  33.848 -1840.509625 -1850.541611 -1860.617523 -1720.183519
88893    gdb_88894                  CC1CN1CC#CC#C       3.34750    0.809750    0.750710   0.8180   93.83 -0.2304 -0.0214  0.2089  1558.2213  0.145061 -364.722696 -364.713030 -364.712086 -364.757687  35.284 -1796.057515 -1805.990982 -1816.066894 -1675.393182
88894    gdb_88895                  CC1CN1CC#CC#N       3.35080    0.807240    0.748710   3.9400   86.69 -0.2475 -0.0488  0.1987  1529.4079  0.134923 -380.822567 -380.813302 -380.812358 -380.857414  32.974 -1710.123295 -1719.419213 -1728.902129 -1595.745974
88895    gdb_88896                  CC1NC1CC#CC#C       6.71527    0.566540    0.542390   2.1551   95.82 -0.2370 -0.0084  0.2286  2005.5891  0.145518 -364.735801 -364.726005 -364.725061 -364.771421  35.386 -1804.281020 -1814.132912 -1824.208824 -1684.011390
88896    gdb_88897                  CC1NC1CC#CC#N       6.63000    0.567670    0.543900   6.0171   88.44 -0.2632 -0.0357  0.2276  1962.0473  0.135433 -380.836928 -380.827550 -380.826606 -380.872444  33.014 -1719.134952 -1728.359961 -1737.842877 -1605.177435
88897    gdb_88898                  CC1OC1CC#CC#C       6.78118    0.571760    0.549800   2.4148   92.02 -0.2430 -0.0126  0.2303  1969.7022  0.132630 -384.618206 -384.608480 -384.607535 -384.653860  34.646 -1742.760038 -1751.767302 -1761.249591 -1629.249307
88898    gdb_88899                  CC1OC1CC#CC#N       6.68969    0.572470    0.551180   6.3547   84.59 -0.2796 -0.0403  0.2394  1927.5324  0.122508 -400.718622 -400.709304 -400.708360 -400.754153  32.314 -1657.167810 -1665.541918 -1674.431838 -1549.957270
88899    gdb_88900                  CN1CC1CC#CC#C       4.26621    0.686160    0.630800   1.4912   94.51 -0.2307 -0.0131  0.2176  1760.0078  0.145211 -364.723158 -364.713511 -364.712567 -364.758421  35.112 -1796.347424 -1806.292814 -1816.368726 -1675.853773
88900    gdb_88901                  CN1CC1CC#CC#N       4.28034    0.682660    0.627840   5.3771   87.21 -0.2437 -0.0406  0.2031  1730.6132  0.135062 -380.823662 -380.814412 -380.813468 -380.858807  32.798 -1710.810417 -1720.115748 -1729.598664 -1596.620094
88901    gdb_88902                  OC1CC1CC#CC#C       6.11711    0.582980    0.558650   2.2134   90.99 -0.2367 -0.0062  0.2305  1917.2095  0.133385 -384.615507 -384.605968 -384.605024 -384.650670  34.867 -1741.066391 -1750.190999 -1759.673915 -1627.247554
88902    gdb_88903                  OC1CC1CC#CC#N       6.04788    0.583790    0.559770   5.9393   83.73 -0.2748 -0.0333  0.2415  1875.5841  0.123338 -400.716942 -400.707838 -400.706894 -400.751921  32.462 -1656.113595 -1664.621990 -1673.511910 -1548.556670
88903    gdb_88904                  CC1CC1CC#CC=O       5.99594    0.539760    0.518180   4.2480   88.53 -0.2616 -0.0562  0.2054  2096.6063  0.156786 -385.858490 -385.848326 -385.847382 -385.896037  34.918 -1893.197791 -1903.707311 -1914.376219 -1767.503973
88904    gdb_88905                  CC1CN1CC#CC=O       6.42560    0.555270    0.531940   4.3962   85.57 -0.2432 -0.0582  0.1850  2028.2984  0.144821 -401.889176 -401.879242 -401.878298 -401.925832  33.997 -1763.849360 -1773.614028 -1783.689940 -1643.973806
88905    gdb_88906                  CC1NC1CC#CC=O       6.52913    0.537370    0.515960   4.7909   85.44 -0.2574 -0.0566  0.2008  2081.4737  0.145389 -401.901964 -401.891912 -401.890968 -401.939567  34.104 -1771.873945 -1781.564567 -1791.640479 -1652.592642
88906    gdb_88907                  CC1OC1CC#CC=O       6.53561    0.543110    0.524570   4.5537   81.59 -0.2650 -0.0601  0.2049  2040.4622  0.132550 -421.784256 -421.774314 -421.773369 -421.821657  33.371 -1710.282055 -1719.153149 -1728.635438 -1597.611559
88907    gdb_88908                  CN1CC1CC#CC=O       4.29642    0.647900    0.600850   3.5211   84.42 -0.2379 -0.0609  0.1769  1821.8655  0.145093 -401.889142 -401.879244 -401.878300 -401.926183  33.862 -1763.828025 -1773.615283 -1783.691195 -1644.194062
88908    gdb_88909                  OC1CC1CC#CC=O       6.00978    0.551780    0.529620   5.0817   81.06 -0.2602 -0.0547  0.2056  1994.2355  0.133227 -421.781810 -421.772007 -421.771063 -421.819038  33.577 -1708.747168 -1717.705486 -1727.188402 -1595.968113
88909    gdb_88910                CC1CC1CC(=O)C#C       2.81649    0.966610    0.827670   3.0511   82.74 -0.2545 -0.0555  0.1990  1443.2525  0.156449 -385.857179 -385.847280 -385.846336 -385.893295  35.489 -1892.375126 -1903.050937 -1913.719845 -1765.783343
88910    gdb_88911                CC1CC1CC(=O)C#N       2.84956    0.986350    0.834980   3.9254   77.92 -0.2799 -0.0832  0.1967  1405.1973  0.145823 -401.958447 -401.948858 -401.947914 -401.994375  33.720 -1807.317536 -1817.298694 -1827.374606 -1686.985155
88911    gdb_88912                CC1CC1NC(=N)C#N       3.39874    0.911160    0.869890   3.0186   80.35 -0.2476 -0.0423  0.2053  1396.8941  0.147357 -398.131029 -398.121544 -398.120600 -398.166062  34.149 -1754.739185 -1764.784976 -1774.860888 -1633.484993
88912    gdb_88913                CC1CC1NC(=O)C#C       3.43039    0.937110    0.882160   3.4444   80.77 -0.2498 -0.0262  0.2236  1385.2463  0.145633 -401.928369 -401.918712 -401.917767 -401.963548  34.973 -1788.443321 -1798.381808 -1808.457093 -1667.640936
88913    gdb_88914                CC1CC1OC(=O)C#C       3.30970    0.942590    0.913590   1.8872   77.25 -0.2717 -0.0420  0.2297  1360.3818  0.132962 -421.802753 -421.793359 -421.792415 -421.838095  33.590 -1721.889089 -1731.104058 -1740.586974 -1607.926552
88914    gdb_88915                CC1CC1OC(=O)C#N       3.30242    0.939980    0.906520   4.3405   72.10 -0.2926 -0.0694  0.2232  1341.2965  0.122431 -437.902075 -437.893002 -437.892057 -437.937278  31.746 -1635.610366 -1644.137586 -1653.026878 -1527.937979
88915    gdb_88916                CC1CN1CC(=O)C#C       3.09883    0.951090    0.822160   2.8826   79.91 -0.2366 -0.0562  0.1804  1432.8826  0.144361 -401.889146 -401.879407 -401.878463 -401.925136  34.615 -1763.830535 -1773.717567 -1783.793479 -1643.537060
88916    gdb_88917                CC1CN1CC(=O)C#N       3.10903    0.956980    0.828890   4.9833   74.95 -0.2540 -0.0844  0.1696  1402.6017  0.133735 -417.990282 -417.980846 -417.979902 -418.025999  32.854 -1678.690114 -1687.878101 -1697.361017 -1564.602703
88917    gdb_88918                CC1NC1CC(=O)C#C       3.64914    0.823770    0.713490   2.4585   80.19 -0.2469 -0.0559  0.1910  1574.4868  0.144794 -401.902533 -401.892718 -401.891774 -401.938593  34.821 -1772.230998 -1782.070339 -1792.146251 -1651.981448
88918    gdb_88919                CC1NC1CC(=O)C#N       3.67744    0.825470    0.714390   4.3976   74.78 -0.2621 -0.0844  0.1777  1543.7668  0.134204 -418.002876 -417.993385 -417.992441 -418.038646  33.001 -1686.592962 -1695.746436 -1705.229352 -1572.538809
88919    gdb_88920                CC1OC1CC(=O)C#C       3.67465    0.826160    0.717940   3.8398   76.50 -0.2643 -0.0614  0.2029  1552.0613  0.131801 -421.784547 -421.774771 -421.773826 -421.820902  34.143 -1710.464660 -1719.439921 -1728.922209 -1597.137789
88920    gdb_88921                CC1OC1CC(=O)C#N       3.72116    0.827470    0.717250   4.3266   71.14 -0.2799 -0.0902  0.1897  1522.8873  0.121224 -437.884122 -437.874678 -437.873734 -437.920014  32.332 -1624.344697 -1632.639111 -1641.529031 -1517.104664
88921    gdb_88922                CN1CC1CC(=O)C#C       3.67924    0.884300    0.838600   3.6586   79.97 -0.2260 -0.0604  0.1656  1425.2327  0.144241 -401.889140 -401.879390 -401.878446 -401.925209  34.647 -1763.826770 -1773.706899 -1783.782811 -1643.582868
88922    gdb_88923                CN1CC1CC(=O)C#N       2.55919    1.215820    0.890700   3.7899   74.21 -0.2437 -0.0914  0.1524  1276.5779  0.133995 -417.986997 -417.977649 -417.976705 -418.023175  32.720 -1676.628747 -1685.871954 -1695.354870 -1562.830617
88923    gdb_88924        [NH3+]C1CC1[N-]C(=O)C#N       3.28953    0.927420    0.771500   6.8115   74.48 -0.2513 -0.0413  0.2100  1429.1502  0.124755 -434.077586 -434.068647 -434.067703 -434.112193  32.133 -1584.869988 -1593.480667 -1602.370587 -1476.463416
88924    gdb_88925                OC1CC1CC(=O)C#C       3.55266    0.856640    0.733280   2.2744   76.19 -0.2573 -0.0522  0.2051  1503.1857  0.132557 -421.781746 -421.772183 -421.771239 -421.817299  34.335 -1708.707007 -1717.815928 -1727.298844 -1594.876874
88925    gdb_88926                OC1CC1CC(=O)C#N       3.56367    0.857650    0.734700   4.5670   70.88 -0.2736 -0.0808  0.1928  1473.5169  0.121933 -437.882650 -437.873399 -437.872455 -437.918014  32.514 -1623.421004 -1631.836527 -1640.726447 -1515.849646
88926    gdb_88927                OC1CC1NC(=N)C#N       3.35569    0.938600    0.775350   4.4460   74.72 -0.2370 -0.0364  0.2006  1412.2862  0.123637 -434.053783 -434.044569 -434.043625 -434.088818  32.965 -1569.933392 -1578.371505 -1587.261425 -1461.795393
88927    gdb_88928                OC1CC1NC(=O)C#C       3.35242    0.929790    0.770210   4.2884   75.54 -0.2397 -0.0211  0.2185  1431.4895  0.122002 -437.851059 -437.841740 -437.840796 -437.886137  33.663 -1603.597367 -1611.970220 -1620.860140 -1495.846542
88928    gdb_88929                OC1CC1OC(=O)C#C       3.38750    0.988280    0.811600   1.2265   70.22 -0.2565 -0.0524  0.2041  1355.7749  0.109103 -457.721643 -457.712454 -457.711509 -457.756849  32.472 -1534.658601 -1542.224477 -1550.520773 -1433.725661
88929    gdb_88930                OC1CC1OC(=O)C#N       3.36358    0.963290    0.905520   3.7497   65.41 -0.2660 -0.0780  0.1880  1287.4524  0.098483 -473.819247 -473.810390 -473.809446 -473.854422  30.678 -1447.301818 -1454.186847 -1461.890775 -1352.726799
88930    gdb_88931                CC1CC1CC(=O)C=O       2.70799    1.012520    0.877240   1.3966   77.35 -0.2458 -0.0937  0.1522  1388.5502  0.156647 -423.033880 -423.024143 -423.023199 -423.069648  34.429 -1866.580741 -1877.357581 -1888.026489 -1739.514561
88931    gdb_88932                CC1CC1NC(=N)C=O       3.89232    0.830250    0.724120   3.7550   80.37 -0.2364 -0.0681  0.1683  1559.9358  0.157907 -419.203898 -419.194205 -419.193261 -419.239319  34.798 -1812.393457 -1823.197279 -1833.866187 -1684.749341
88932    gdb_88933                CC1CC1NC(=O)C=O       2.92640    0.986350    0.907270   2.2123   74.55 -0.2491 -0.0763  0.1728  1358.6213  0.145964 -439.109417 -439.099892 -439.098948 -439.145272  33.616 -1765.376717 -1775.397409 -1785.473321 -1644.742505
88933    gdb_88934                CC1CC1OC(=O)C=O       2.84200    1.005330    0.915910   1.8480   71.36 -0.2654 -0.0851  0.1803  1342.8441  0.132940 -458.977749 -458.968340 -458.967396 -459.013796  32.594 -1695.024801 -1704.229730 -1713.712646 -1581.248634
88934    gdb_88935                CC1CN1CC(=O)C=O       3.33458    0.956290    0.897980   0.9906   74.84 -0.2217 -0.1002  0.1215  1354.4947  0.144318 -439.061663 -439.052083 -439.051139 -439.097123  33.782 -1735.410652 -1745.396831 -1755.472743 -1614.528574
88935    gdb_88936                CC1NC1CC(=O)C=O       3.11680    0.882520    0.731070   2.0020   73.68 -0.2452 -0.0943  0.1509  1532.1980  0.144764 -439.078507 -439.068736 -439.067792 -439.115022  33.792 -1745.980414 -1755.846738 -1765.922650 -1625.760357
88936    gdb_88937                CC1OC1CC(=O)C=O       3.09786    0.892560    0.743520   2.2877   70.15 -0.2558 -0.0998  0.1560  1500.7960  0.131782 -458.960599 -458.950869 -458.949925 -458.997538  33.111 -1684.263021 -1693.266521 -1702.749437 -1571.046593
88937    gdb_88938                CN1CC1CC(=O)C=O       3.22455    0.914210    0.847920   1.3135   73.41 -0.2300 -0.0990  0.1310  1408.8587  0.144305 -439.064823 -439.055171 -439.054227 -439.101109  33.593 -1737.393581 -1747.334579 -1757.410491 -1617.029825
88938    gdb_88939                OC1CC1CC(=O)C=O       3.00606    0.904280    0.862690   2.4866   69.77 -0.2446 -0.0894  0.1552  1398.4093  0.132594 -458.958246 -458.948743 -458.947798 -458.994274  33.289 -1682.786493 -1691.932436 -1701.414725 -1568.998403
88939    gdb_88940                OC1CC1NC(=N)C=O       3.95367    0.829490    0.720680   4.6363   74.62 -0.2233 -0.0636  0.1597  1515.0734  0.134254 -455.127740 -455.118323 -455.117379 -455.163150  33.649 -1628.270393 -1637.469675 -1646.952591 -1513.734313
88940    gdb_88941                OC1CC1NC(=O)C=O       2.87197    1.025470    0.804930   3.6349   69.62 -0.2451 -0.0714  0.1736  1372.4329  0.122497 -475.031974 -475.022903 -475.021959 -475.066838  32.207 -1580.447305 -1588.975152 -1597.865072 -1472.306169
88941    gdb_88942                OC1CC1OC(=O)C=O       2.90314    1.071640    0.837430   1.4378   64.41 -0.2596 -0.0955  0.1641  1316.6602  0.109081 -494.896700 -494.887511 -494.886566 -494.932720  31.483 -1507.832591 -1515.397839 -1523.694136 -1407.154420
88942    gdb_88943                CC(C)(C)CC1CC1O       2.84382    0.888060    0.839470   1.3341   89.09 -0.2514  0.0761  0.3275  1559.6395  0.226292 -389.482487 -389.471552 -389.470608 -389.518273  41.746 -2283.733664 -2299.090692 -2313.317576 -2116.821918
88943    gdb_88944                CC(C)(C)OC1CC1O       2.71367    1.105330    0.998080   2.1292   82.40 -0.2261  0.0659  0.2921  1344.9553  0.202140 -425.406054 -425.395564 -425.394620 -425.441014  40.205 -2099.438036 -2113.296572 -2126.337464 -1945.122905
88944    gdb_88945                CC(C)(O)CC1CC1O       2.76991    0.999090    0.910370   1.9693   82.14 -0.2485  0.0696  0.3181  1423.0936  0.202604 -425.414375 -425.403657 -425.402713 -425.449780  40.661 -2104.659538 -2118.375003 -2131.415895 -1950.623649
88945    gdb_88946                CC1CC1CC(C)(C)C       2.80793    0.870350    0.822610   0.1399   96.33 -0.2596  0.0767  0.3362  1636.5495  0.249804 -353.559840 -353.548521 -353.547577 -353.596208  43.072 -2468.606601 -2485.500398 -2500.913274 -2288.945127
88946    gdb_88947                CC1CC1CC(C)(C)O       2.92543    0.890160    0.839500   1.3003   89.34 -0.2486  0.0646  0.3132  1571.1981  0.225994 -389.488794 -389.477652 -389.476708 -389.525242  42.025 -2287.691364 -2302.918497 -2317.145381 -2121.195028
88947    gdb_88948                CC1CC1OC(C)(C)C       2.76863    0.993060    0.924390   1.0039   89.85 -0.2323  0.0802  0.3125  1479.1210  0.225221 -389.483995 -389.472855 -389.471910 -389.520370  41.891 -2284.679948 -2299.908336 -2314.134593 -2118.137804
88948    gdb_88949                CC1CN1CC(C)(C)C       2.85333    0.919010    0.863240   1.1921   93.55 -0.2206  0.0792  0.2998  1562.5252  0.238000 -369.596508 -369.585429 -369.584485 -369.632259  42.079 -2343.011929 -2359.167149 -2373.987029 -2169.340656
88949    gdb_88950                CC1CN1CC(C)(C)O       2.98988    0.923670    0.875410   2.1171   86.53 -0.2281  0.0813  0.3095  1509.7303  0.214485 -405.527881 -405.517037 -405.516093 -405.564148  40.760 -2163.614636 -2178.139587 -2191.773475 -2003.382096
88950    gdb_88951                CC1OC1CC(C)(C)C       2.95571    0.891110    0.852460   1.6690   89.63 -0.2570  0.0761  0.3331  1564.0087  0.225759 -389.488583 -389.477493 -389.476549 -389.525031  41.446 -2287.558959 -2302.818723 -2317.045607 -2121.062624
88951    gdb_88952                CC1OC1CC(C)(C)O       2.85038    1.079640    0.999540   2.5714   81.92 -0.2517  0.0719  0.3236  1350.7749  0.203146 -425.422082 -425.411739 -425.410795 -425.457045  39.478 -2109.495750 -2123.446530 -2136.487422 -1955.182502
88952    gdb_88953                CN1CC1CC(C)(C)C       2.71345    0.973640    0.890000   1.1899   93.04 -0.2194  0.0728  0.2922  1511.2930  0.238239 -369.590629 -369.579677 -369.578733 -369.626102  41.956 -2339.322804 -2355.557717 -2370.377597 -2165.477083
88953    gdb_88954                CN1CC1CC(C)(C)O       2.81570    0.977460    0.895940   2.4168   86.06 -0.2199  0.0616  0.2815  1462.2221  0.214331 -405.521348 -405.510530 -405.509586 -405.556751  40.959 -2159.515120 -2174.056386 -2187.690274 -1998.740412
88954    gdb_88955                CC1(CC1)OC1CC1O       3.25920    1.007220    0.923940   2.5802   79.25 -0.2366  0.0803  0.3169  1367.6195  0.179870 -424.180890 -424.171288 -424.170344 -424.215619  36.589 -1958.488219 -1971.126878 -1982.981778 -1817.399096
88955    gdb_88956                CC1(CC2CC2O)CC1       3.11555    0.911340    0.858990   1.3468   85.73 -0.2516  0.0797  0.3314  1486.8808  0.204507 -388.261105 -388.251219 -388.250275 -388.296200  37.878 -2145.157087 -2159.395266 -2172.436158 -1991.182693
88956    gdb_88957                CC1(CC2CC2O)CO1       3.44153    0.892850    0.825470   2.2078   78.93 -0.2547  0.0789  0.3337  1469.3199  0.180336 -424.188546 -424.178812 -424.177867 -424.223762  36.293 -1963.292428 -1975.848256 -1987.702528 -1822.508902
88957    gdb_88958                CC1CC1CC1(C)CC1       3.10036    0.879030    0.839420   0.2205   93.03 -0.2572  0.0846  0.3418  1571.8263  0.227945 -352.338251 -352.327982 -352.327038 -352.373993  39.212 -2329.900129 -2345.675705 -2359.902589 -2163.216796
88958    gdb_88959                CC1CC1CC1(C)CO1       3.37848    0.879600    0.808420   1.6821   86.15 -0.2554  0.0874  0.3428  1544.6642  0.203896 -388.265798 -388.255728 -388.254784 -388.301260  37.596 -2148.101986 -2162.224704 -2175.265596 -1994.357889
88959    gdb_88960                CC1CC1CC1(O)CC1       3.24239    0.885720    0.840590   1.4362   85.81 -0.2496  0.0748  0.3244  1519.8622  0.204220 -388.263965 -388.253974 -388.253030 -388.299355  38.077 -2146.951762 -2161.124053 -2174.164945 -1993.162484
88960    gdb_88961                CC1CC1OC1(C)CC1       2.83438    1.144620    0.936850   1.0429   86.31 -0.2306  0.0845  0.3151  1369.6242  0.203407 -388.257949 -388.247994 -388.247050 -388.292990  37.952 -2143.176668 -2157.371549 -2170.412441 -1989.168389
88961    gdb_88962                CC1CN1CC1(C)CC1       3.21909    0.906260    0.881620   1.1099   90.37 -0.2209  0.0841  0.3050  1508.6380  0.216080 -368.374526 -368.364430 -368.363485 -368.409759  38.260 -2204.058847 -2219.053802 -2232.687062 -2043.433485
88962    gdb_88963                CC1CN1CC1(C)CN1       3.28020    0.953480    0.853310   2.7602   86.82 -0.2293  0.0855  0.3148  1481.6510  0.205068 -384.417577 -384.407656 -384.406712 -384.452819  37.241 -2082.469565 -2096.685154 -2109.726046 -1928.227225
88963    gdb_88964                CC1CN1CC1(C)CO1       3.30772    0.899920    0.875280   1.9917   82.80 -0.2292  0.0814  0.3106  1472.9978  0.191941 -404.300569 -404.290640 -404.289696 -404.335941  36.697 -2021.316931 -2034.638947 -2047.086843 -1873.893731
88964    gdb_88965                CC1CN1CC1(O)CC1       3.43831    0.902560    0.885840   2.7668   83.52 -0.2305  0.0816  0.3121  1460.9319  0.192831 -404.302583 -404.292988 -404.292044 -404.337273  36.678 -2022.580734 -2036.112338 -2048.560234 -1874.729573
88965    gdb_88966                CC1OC1CC1(C)CC1       3.17796    0.948800    0.834460   1.8602   85.76 -0.2540  0.0772  0.3311  1486.6849  0.203893 -388.267037 -388.257031 -388.256087 -388.302327  37.603 -2148.879470 -2163.042348 -2176.083240 -1995.027441
88966    gdb_88967                CC1OC1CC1(C)CO1       3.65626    0.888960    0.838480   2.3219   79.36 -0.2606  0.0868  0.3474  1476.3913  0.179751 -424.194348 -424.184485 -424.183541 -424.229733  36.049 -1966.933236 -1979.408115 -1991.263015 -1826.255758
88967    gdb_88968                CC1OC1CC1(O)CC1       3.34901    0.925550    0.870770   1.4461   78.93 -0.2575  0.0733  0.3308  1442.5753  0.180169 -424.192011 -424.182245 -424.181300 -424.227400  36.455 -1965.466747 -1978.002494 -1989.856767 -1824.791779
88968    gdb_88969                CN1CC1CC1(C)CC1       3.18961    0.976500    0.856510   1.1476   90.06 -0.2204  0.0825  0.3029  1473.8434  0.216367 -368.370031 -368.360090 -368.359146 -368.404844  38.102 -2201.238194 -2216.330413 -2229.964301 -2040.349279
88969    gdb_88970                CN1CC1CC1(C)CO1       2.88905    1.108490    0.955880   2.5606   82.63 -0.2186  0.0846  0.3032  1341.0550  0.192354 -404.296767 -404.286995 -404.286051 -404.331998  36.479 -2018.931141 -2032.351676 -2044.799572 -1871.419463
88970    gdb_88971                CN1CC1CC1(O)CC1       3.34715    1.013580    0.893540   1.3954   83.02 -0.2250  0.0760  0.3010  1393.7360  0.192961 -404.296841 -404.287284 -404.286340 -404.331077  36.788 -2018.977577 -2032.533026 -2044.980922 -1870.841527
88971    gdb_88972                OC1CC1CC1(O)CC1       3.24160    0.924340    0.864780   2.6310   78.52 -0.2481  0.0721  0.3202  1429.5351  0.180798 -424.186694 -424.177077 -424.176133 -424.221653  36.711 -1962.130282 -1974.759528 -1986.614428 -1821.185485
88972    gdb_88973                  CC1CC1CC1CC1C       3.17514    0.809100    0.727150   0.1767   93.39 -0.2533  0.0895  0.3428  1708.7596  0.228299 -352.336409 -352.326048 -352.325103 -352.372412  38.887 -2328.744257 -2344.462103 -2358.688359 -2162.224704
88973    gdb_88974                  CC1CC1CC1CC1O       3.20986    0.830550    0.746840   1.2264   86.14 -0.2500  0.0812  0.3312  1623.8647  0.204774 -388.259210 -388.249208 -388.248264 -388.294833  37.574 -2143.967957 -2158.133345 -2171.174237 -1990.324889
88974    gdb_88975                  CC1CC1CC1CN1C       3.50473    0.774990    0.757960   1.3169   90.81 -0.2195  0.0835  0.3030  1675.3635  0.216578 -368.368579 -368.358449 -368.357505 -368.404270  37.851 -2200.327051 -2215.300670 -2228.934558 -2039.989088
88975    gdb_88976                  CC1CC1CC1OC1C       3.23762    0.844320    0.769070   1.7135   86.60 -0.2535  0.0883  0.3419  1611.9715  0.204047 -388.264732 -388.254552 -388.253608 -388.300879  37.359 -2147.433062 -2161.486753 -2174.527645 -1994.118808
88976    gdb_88977                  CC1CC1CN1CC1C       3.28539    0.843920    0.752850   1.0813   90.55 -0.2191  0.0859  0.3050  1640.7014  0.216369 -368.371179 -368.360977 -368.360033 -368.406952  37.987 -2201.958574 -2216.887013 -2230.520901 -2041.672068
88977    gdb_88978                  CC1CC1OC1CC1C       3.02011    0.975760    0.847800   0.8344   86.78 -0.2319  0.0839  0.3159  1490.6918  0.203830 -388.255616 -388.245533 -388.244589 -388.291536  37.467 -2141.712690 -2155.827250 -2168.868142 -1988.255991
88978    gdb_88979                  CC1CC1OC1CC1O       2.91711    1.140360    0.904730   1.8418   79.69 -0.2249  0.0690  0.2938  1341.6641  0.180490 -424.174733 -424.165228 -424.164284 -424.209681  36.014 -1954.624647 -1967.324174 -1979.179074 -1813.672947
88979    gdb_88980                  CC1CN1CC1CC1O       3.32705    0.861910    0.771120   1.0148   83.03 -0.2188  0.0744  0.2932  1560.4046  0.192870 -404.293852 -404.284016 -404.283072 -404.329321  36.625 -2017.101953 -2030.482327 -2042.930223 -1869.739622
88980    gdb_88981                  CC1CN1CC1CN1C       3.52531    0.834610    0.813750   2.1832   87.88 -0.2166  0.0865  0.3031  1571.0788  0.204551 -384.403014 -384.392981 -384.392037 -384.438799  36.965 -2073.331152 -2087.476459 -2100.517352 -1919.429549
88981    gdb_88982                  CC1NC1CN1CC1C       3.37624    0.853780    0.767600   0.6605   87.35 -0.2188  0.0819  0.3007  1602.1409  0.205085 -384.415812 -384.405721 -384.404777 -384.451635  37.161 -2081.362012 -2095.470924 -2108.511816 -1927.484255
88982    gdb_88983                  CC1OC1CN1CC1C       3.03483    1.025600    0.955980   1.4955   82.93 -0.2163  0.0863  0.3026  1371.5044  0.192643 -404.295665 -404.285897 -404.284953 -404.330669  36.262 -2018.239626 -2031.662671 -2044.110567 -1870.585504
88983    gdb_88984                  CC1OC1CC1CC1O       2.93584    1.137770    1.044030   3.1204   78.43 -0.2217  0.0861  0.3078  1266.4044  0.181761 -424.189298 -424.180071 -424.179127 -424.223495  35.166 -1963.764315 -1976.638290 -1988.493190 -1822.341357
88984    gdb_88985                  CC1OC1CC1CN1C       3.81306    0.785520    0.754610   2.7346   84.00 -0.2236  0.0845  0.3081  1628.3638  0.192422 -404.295979 -404.286075 -404.285131 -404.331565  36.286 -2018.436664 -2031.774368 -2044.222264 -1871.147752
88985    gdb_88986                  CC1OC1CC1OC1C       3.46378    0.827980    0.757590   3.4176   80.02 -0.2573  0.0849  0.3422  1594.7671  0.179789 -424.190583 -424.180583 -424.179639 -424.226895  35.804 -1964.570664 -1976.959574 -1988.814474 -1824.474887
88986    gdb_88987                  CN1CC1CC1CC1O       3.59963    0.791480    0.766240   1.6010   83.53 -0.2180  0.0763  0.2943  1597.6885  0.193016 -404.291464 -404.281690 -404.280745 -404.326756  36.547 -2015.603461 -2029.022741 -2041.470010 -1868.130061
88987    gdb_88988                  CN1CC1CC1CN1C       3.59881    0.794820    0.776540   1.5755   87.64 -0.2212  0.0831  0.3043  1618.0752  0.204787 -384.399854 -384.389879 -384.388934 -384.435381  36.865 -2071.348223 -2085.529927 -2098.570191 -1917.284724
88988    gdb_88989                  OC1CC1CC1CC1O       3.26529    0.846420    0.761410   2.1337   78.93 -0.2479  0.0795  0.3275  1548.8259  0.181203 -424.181497 -424.171824 -424.170880 -424.216775  36.288 -1958.869117 -1971.463223 -1983.318123 -1818.124496
88989    gdb_88990                  OC1CC1OC1CC1O       3.09926    1.059770    0.928910   2.9962   71.61 -0.2382  0.0577  0.2960  1306.2779  0.156509 -460.096761 -460.087244 -460.086300 -460.132339  34.890 -1769.363282 -1780.277546 -1790.946454 -1641.921852
88990    gdb_88991                  CC1CC1CC1CCC1       3.90446    0.767510    0.712920   0.1804   93.43 -0.2570  0.0893  0.3463  1726.4119  0.229382 -352.338189 -352.328385 -352.327441 -352.373669  37.186 -2329.861223 -2345.928591 -2360.155475 -2163.013483
88991    gdb_88992                  CC1CC1CC1CCO1       4.26141    0.758750    0.714030   1.5241   86.91 -0.2387  0.0866  0.3253  1693.1841  0.205579 -388.262668 -388.252999 -388.252055 -388.298353  35.482 -2146.137883 -2160.512232 -2173.553124 -1992.533720
88992    gdb_88993                  CC1CC1CC1COC1       3.88139    0.773180    0.727160   2.0991   85.66 -0.2402  0.0817  0.3219  1655.8541  0.205607 -388.256375 -388.246685 -388.245741 -388.292227  35.379 -2142.188969 -2156.550140 -2169.591032 -1988.689600
88993    gdb_88994                  CC1CC1OC1CCC1       3.80935    0.861420    0.807650   0.8953   86.92 -0.2345  0.0828  0.3174  1555.2236  0.205132 -388.260714 -388.251192 -388.250248 -388.295995  35.755 -2144.911731 -2159.378323 -2172.419215 -1991.054054
88994    gdb_88995                  CC1CC1OC1COC1       3.80880    0.864760    0.820970   2.1013   79.29 -0.2442  0.0743  0.3186  1493.2374  0.181253 -424.176506 -424.167130 -424.166185 -424.211942  33.989 -1955.737220 -1968.517696 -1980.371968 -1815.091745
88995    gdb_88996                  CC1CN1CC1CCC1       4.10341    0.798240    0.733790   1.0590   90.53 -0.2196  0.0904  0.3100  1662.3900  0.217449 -368.372929 -368.363277 -368.362333 -368.408177  36.291 -2203.056715 -2218.330284 -2231.964172 -2042.440766
88996    gdb_88997                  CC1CN1CC1CCO1       4.09594    0.821660    0.756060   1.9671   82.88 -0.2263  0.0865  0.3128  1585.3066  0.193655 -404.295536 -404.286019 -404.285075 -404.331108  34.577 -2018.158678 -2031.739228 -2044.187124 -1870.860980
88997    gdb_88998                  CC1CN1CC1COC1       4.03961    0.809670    0.752020   2.1085   82.74 -0.2282  0.0829  0.3112  1587.3463  0.193748 -404.290860 -404.281330 -404.280385 -404.326625  34.428 -2015.224446 -2028.796838 -2041.244106 -1868.047857
88998    gdb_88999                  CC1OC1CC1CCC1       3.95038    0.799200    0.760320   1.6805   86.68 -0.2565  0.0929  0.3494  1625.8275  0.205201 -388.266758 -388.257157 -388.256212 -388.302226  35.639 -2148.704395 -2163.121414 -2176.161679 -1994.964063
88999    gdb_89000                  CC1OC1CC1CCO1       4.66901    0.767540    0.720150   2.5023   79.91 -0.2440  0.0798  0.3238  1638.2875  0.181324 -424.190352 -424.180843 -424.179899 -424.226200  33.969 -1964.425710 -1977.122727 -1988.977627 -1824.038769
89000    gdb_89001                  CC1OC1CC1COC1       3.79090    0.823010    0.802950   3.1648   78.83 -0.2394  0.0827  0.3221  1528.3523  0.181535 -424.184841 -424.175346 -424.174402 -424.221012  33.754 -1960.967508 -1973.673310 -1985.528210 -1820.783252
89001    gdb_89002                  CN1CC1CC1CCC1       3.73091    0.801440    0.765160   1.1849   90.43 -0.2197  0.0819  0.3016  1634.3653  0.217623 -368.369943 -368.360350 -368.359406 -368.405124  36.164 -2201.182973 -2216.493565 -2230.127453 -2040.524981
89002    gdb_89003                  CN1CC1CC1CCO1       3.48736    0.991540    0.851610   2.7987   83.13 -0.2157  0.0825  0.2982  1427.3852  0.194021 -404.293831 -404.284520 -404.283576 -404.328653  34.371 -2017.088775 -2030.798592 -2043.246488 -1869.320446
89003    gdb_89004                  CN1CC1CC1COC1       3.92639    0.799270    0.759100   1.8921   82.64 -0.2270  0.0750  0.3021  1581.7512  0.193841 -404.287608 -404.278119 -404.277175 -404.323394  34.327 -2013.183786 -2026.781906 -2039.229802 -1866.020376
89004    gdb_89005                  OC1CC1CC1CCC1       3.92041    0.784020    0.731490   1.3194   86.17 -0.2512  0.0809  0.3322  1640.9464  0.205833 -388.260788 -388.251326 -388.250382 -388.295873  35.894 -2144.958166 -2159.462409 -2172.503301 -1990.977498
89005    gdb_89006                  OC1CC1CC1CCO1       4.36828    0.774370    0.724010   1.4832   79.62 -0.2377  0.0810  0.3187  1612.6618  0.182044 -424.185583 -424.176266 -424.175322 -424.220901  34.161 -1961.433119 -1974.250618 -1986.105518 -1820.713598
89006    gdb_89007                  OC1CC1CC1COC1       3.91188    0.788980    0.744690   2.5933   78.45 -0.2390  0.0748  0.3138  1573.6881  0.182072 -424.178978 -424.169649 -424.168705 -424.214365  34.077 -1957.288422 -1970.098391 -1981.953291 -1816.612200
89007    gdb_89008                  OC1CC1OC1CCC1       3.81588    0.887900    0.841400   2.5009   79.25 -0.2353  0.0743  0.3096  1462.7082  0.181680 -424.182103 -424.172989 -424.172045 -424.217055  34.369 -1959.249388 -1972.194271 -1984.049171 -1818.300199
89008    gdb_89009                  OC1CC1OC1COC1       3.83130    0.889880    0.855360   2.3612   71.71 -0.2440  0.0645  0.3085  1403.3111  0.157692 -460.097221 -460.088224 -460.087279 -460.132320  32.671 -1769.651936 -1780.892505 -1791.560785 -1641.909929
89009    gdb_89010                 CC(=O)CCC1CC1O       3.93323    0.683490    0.618040   3.5120   79.93 -0.2382 -0.0049  0.2333  1827.3803  0.179286 -424.230886 -424.220311 -424.219367 -424.268579  37.319 -1989.861159 -2001.889252 -2013.744152 -1850.631973
89010    gdb_89011                 CC(=O)COC1CC1O       3.25022    1.061540    0.878330   4.9347   73.39 -0.2346 -0.0340  0.2006  1355.4648  0.155797 -460.147770 -460.138083 -460.137139 -460.183103  35.027 -1801.371889 -1812.179476 -1822.848384 -1673.776719
89011    gdb_89012                 CC(=O)NCC1CC1O       4.24391    0.701010    0.650820   4.7765   77.88 -0.2369  0.0412  0.2781  1747.5504  0.169160 -440.299835 -440.289402 -440.288458 -440.338013  36.515 -1884.523106 -1895.751125 -1907.013029 -1751.975635
89012    gdb_89013                 CC(=O)OCC1CC1O       2.99676    1.127020    1.004140   3.0803   71.84 -0.2320  0.0018  0.2338  1260.3308  0.157931 -460.180340 -460.170944 -460.170000 -460.215480  34.155 -1821.809857 -1832.800049 -1843.468957 -1694.093577
89013    gdb_89014                 CC1CC1CCC(C)=O       3.85481    0.673420    0.608700   2.5040   87.14 -0.2398 -0.0067  0.2331  1906.7252  0.202894 -388.308681 -388.297788 -388.296844 -388.346372  38.605 -2175.011455 -2188.617733 -2201.658625 -2022.666075
89014    gdb_89015                 CC1CC1CCC(N)=O       3.90275    0.681700    0.621170   3.3598   83.59 -0.2421  0.0362  0.2783  1841.2937  0.192868 -404.379603 -404.368884 -404.367940 -404.417071  38.208 -2070.911477 -2083.737761 -2096.185657 -1924.803536
89015    gdb_89016                 CC1CC1CNC(C)=O       4.15042    0.688900    0.630820   3.5467   85.33 -0.2370  0.0398  0.2768  1843.1054  0.192763 -404.377489 -404.366720 -404.365776 -404.415770  37.807 -2069.584923 -2082.379831 -2094.827727 -1923.987147
89016    gdb_89017                 CC1CC1CNC(N)=O       4.17831    0.691700    0.625810   3.5505   80.97 -0.2383  0.0610  0.2993  1808.7297  0.182497 -420.438664 -420.428396 -420.427452 -420.475671  37.246 -1959.368615 -1971.588725 -1983.443625 -1819.348766
89017    gdb_89018                 CC1CC1COC(C)=O       3.94276    0.741000    0.664350   2.0568   80.56 -0.2615  0.0212  0.2826  1745.8548  0.180153 -424.256808 -424.246313 -424.245369 -424.294485  36.486 -2006.127448 -2018.205741 -2030.060641 -1866.888221
89018    gdb_89019                 CC1CC1COC(N)=O       4.03246    0.745820    0.668340   2.4369   76.64 -0.2612  0.0601  0.3214  1699.9975  0.170027 -440.320736 -440.310665 -440.309721 -440.357461  36.041 -1897.638672 -1909.093849 -1920.355753 -1764.179430
89019    gdb_89020         CC1CC1[NH2+]CC([O-])=O       3.33663    0.892360    0.858530   5.2484   75.66 -0.2465  0.0211  0.2676  1437.6025  0.170748 -440.301198 -440.291720 -440.290776 -440.336597  34.607 -1885.378401 -1897.205691 -1908.467595 -1751.087082
89020    gdb_89021                 CC1CC1OCC(C)=O       3.27645    0.940370    0.875930   2.9494   80.15 -0.2360 -0.0158  0.2202  1453.8478  0.179053 -424.222064 -424.211654 -424.210710 -424.258932  36.872 -1984.325275 -1996.456907 -2008.311807 -1844.578393
89021    gdb_89022                 CC1CC1OCC(N)=O       3.71443    0.802600    0.706810   3.5306   76.68 -0.2431  0.0373  0.2804  1612.8052  0.169050 -440.298486 -440.288301 -440.287357 -440.334954  36.405 -1883.676596 -1895.060237 -1906.322141 -1750.056085
89022    gdb_89023                 CC1CN1CCC(C)=O       4.01003    0.699920    0.628280   1.8853   84.07 -0.2227 -0.0083  0.2143  1834.0222  0.191010 -404.343258 -404.332531 -404.331586 -404.380807  37.688 -2048.104662 -2060.925926 -2073.373195 -1902.047550
89023    gdb_89024                 CC1CN1CCC(N)=O       4.04297    0.707020    0.644450   2.2998   80.51 -0.2199  0.0352  0.2551  1767.7707  0.180881 -420.414349 -420.403685 -420.402741 -420.452064  37.333 -1944.110733 -1956.082350 -1967.937250 -1804.535161
89024    gdb_89025         CC1[NH2+]C1CCC([O-])=O       2.99351    1.002800    0.908550   6.9517   75.70 -0.2384  0.0373  0.2757  1359.2426  0.171153 -440.308285 -440.299088 -440.298144 -440.343195  33.912 -1889.825557 -1901.829177 -1913.091081 -1755.227387
89025    gdb_89026                 CC1NC1CNC(C)=O       4.31372    0.698330    0.653650   3.2544   81.95 -0.2382  0.0401  0.2783  1783.7543  0.181681 -420.422229 -420.411691 -420.410746 -420.460122  36.803 -1949.055504 -1961.106187 -1972.960460 -1809.591629
89026    gdb_89027                 CC1NC1CNC(N)=O       4.36879    0.693630    0.642280   3.6204   77.78 -0.2373  0.0619  0.2993  1764.4992  0.171471 -436.483274 -436.473224 -436.472280 -436.519769  36.251 -1838.757620 -1850.225347 -1861.487251 -1704.793861
89027    gdb_89028                 CC1NC1COC(C)=O       4.15021    0.732380    0.658150   2.8588   77.34 -0.2523  0.0204  0.2727  1738.3515  0.168801 -440.299693 -440.289344 -440.288400 -440.337124  35.652 -1884.434000 -1895.714729 -1906.976633 -1751.417780
89028    gdb_89029                 CC1NC1COC(N)=O       4.29460    0.732140    0.656770   2.7755   73.46 -0.2511  0.0586  0.3097  1701.5022  0.158719 -456.363594 -456.353683 -456.352739 -456.400193  35.160 -1775.928281 -1786.594679 -1797.263587 -1648.767347
89029    gdb_89030                 CC1OC1CCC(C)=O       3.95676    0.684500    0.627450   1.5130   80.25 -0.2445 -0.0100  0.2346  1830.7763  0.178829 -424.236931 -424.226277 -424.225333 -424.274604  36.995 -1993.654451 -2005.632971 -2017.487871 -1854.412714
89030    gdb_89031                 CC1OC1CCC(N)=O       3.99443    0.676470    0.634120   1.7588   76.64 -0.2459  0.0331  0.2790  1790.4319  0.168513 -440.308165 -440.297492 -440.296548 -440.346205  36.714 -1889.750256 -1900.827672 -1912.089576 -1757.116189
89031    gdb_89032                 CC1OC1CNC(C)=O       4.45936    0.697860    0.653520   2.2763   78.36 -0.2440  0.0341  0.2782  1764.8841  0.168674 -440.305358 -440.294861 -440.293916 -440.343424  36.154 -1887.988838 -1899.176696 -1910.437973 -1755.371086
89032    gdb_89033                 CC1OC1CNC(N)=O       4.53873    0.692890    0.643720   2.0936   74.21 -0.2457  0.0575  0.3031  1742.9764  0.158491 -456.366611 -456.356626 -456.355682 -456.403079  35.625 -1777.821476 -1788.441438 -1799.110346 -1650.578338
89033    gdb_89034                 CC1OC1COC(C)=O       4.24604    0.734830    0.662350   1.6513   73.72 -0.2677  0.0151  0.2828  1711.7189  0.155910 -460.182329 -460.172069 -460.171125 -460.219769  34.931 -1823.057972 -1833.505997 -1844.174905 -1696.784964
89034    gdb_89035                 CC1OC1COC(N)=O       4.40607    0.734030    0.660910   1.1169   69.83 -0.2660  0.0541  0.3201  1675.1858  0.145808 -476.246476 -476.236642 -476.235698 -476.283105  34.468 -1714.706621 -1724.532784 -1734.608696 -1594.302076
89035    gdb_89036                 CN1CC1CCC(C)=O       3.62644    0.711550    0.674630   1.5870   83.64 -0.2233 -0.0114  0.2119  1764.3756  0.191116 -404.339917 -404.329237 -404.328293 -404.377761  37.598 -2046.008155 -2058.858912 -2071.306808 -1900.136158
89036    gdb_89037                 CN1CC1CCC(N)=O       3.72036    0.712520    0.699920   2.7277   79.97 -0.2215  0.0311  0.2526  1698.8856  0.181148 -420.410768 -420.400315 -420.399371 -420.448118  37.179 -1941.863624 -1953.967645 -1965.822545 -1802.059011
89037    gdb_89038                 CN1CC1CNC(C)=O       3.17717    0.941980    0.851840   2.8289   80.51 -0.2249  0.0326  0.2575  1453.8878  0.181095 -420.408369 -420.397920 -420.396976 -420.445557  36.770 -1940.358229 -1952.464761 -1964.319661 -1800.451960
89038    gdb_89039                 CN1CC1CNC(N)=O       3.17793    0.969890    0.870830   3.1498   76.51 -0.2224  0.0568  0.2792  1396.1792  0.170943 -436.469660 -436.459727 -436.458782 -436.505375  36.205 -1830.214712 -1841.755858 -1853.017134 -1695.761496
89039    gdb_89040                 CN1CC1COC(C)=O       3.22877    0.979140    0.862250   1.5149   76.74 -0.2292  0.0148  0.2440  1415.2486  0.168579 -440.287419 -440.277277 -440.276333 -440.324388  35.371 -1876.731954 -1888.142578 -1899.404482 -1743.425825
89040    gdb_89041                 CN1CC1COC(N)=O       3.26746    0.995490    0.871890   2.2744   72.95 -0.2254  0.0564  0.2818  1368.7385  0.158346 -456.351969 -456.342192 -456.341247 -456.388215  35.002 -1768.633489 -1779.383973 -1790.052254 -1641.251045
89041    gdb_89042                 NC(=O)CCC1CC1O       3.98485    0.693750    0.633090   3.7941   76.42 -0.2400  0.0382  0.2782  1758.8751  0.169136 -440.301721 -440.291249 -440.290305 -440.339294  36.965 -1885.706588 -1896.910134 -1908.172038 -1752.779474
89042    gdb_89043                 NC(=O)COC1CC1O       3.08692    1.127050    0.975770   5.9281   69.10 -0.2146  0.0106  0.2252  1243.9110  0.145866 -476.216652 -476.207226 -476.206282 -476.251324  34.686 -1695.991792 -1706.073979 -1716.149891 -1574.359213
89043    gdb_89044                 NC(=O)NCC1CC1O       2.86358    1.155260    1.014000   5.2971   71.86 -0.2178  0.0426  0.2604  1236.0377  0.160169 -456.365283 -456.356159 -456.355215 -456.399234  34.884 -1776.988144 -1788.148391 -1798.817299 -1648.165566
89044    gdb_89045                 NC(=O)OCC1CC1O       3.01337    1.157260    1.019640   4.0087   68.16 -0.2265  0.0444  0.2708  1211.4064  0.147649 -476.245942 -476.236885 -476.235941 -476.279932  33.812 -1714.371531 -1724.685269 -1734.761181 -1592.310990
89045    gdb_89046         [NH3+]C1CC1CCC([O-])=O       2.75491    1.118960    0.959200   6.5406   75.02 -0.2394  0.0383  0.2777  1287.2235  0.171833 -440.303514 -440.294506 -440.293562 -440.337835  34.080 -1886.831712 -1898.953931 -1910.215835 -1751.863938
89046    gdb_89047         NC1CC1[NH2+]CC([O-])=O       3.39672    0.894730    0.867790   4.0277   71.95 -0.2317  0.0169  0.2486  1399.6969  0.160055 -456.342464 -456.333165 -456.332221 -456.377635  34.138 -1762.669016 -1773.719449 -1784.388357 -1634.611999
89047    gdb_89048         [NH3+]C1CC1OCC([O-])=O       3.20219    1.105710    0.912460   6.1016   69.09 -0.2334  0.0326  0.2660  1274.3392  0.146842 -476.221303 -476.212406 -476.211462 -476.255483  32.908 -1698.910336 -1709.324476 -1719.400388 -1576.969023
89048    gdb_89049         OC1CC1[NH2+]CC([O-])=O       3.18543    0.990260    0.913870   5.2161   68.16 -0.2382  0.0262  0.2645  1312.7645  0.146981 -476.222310 -476.213165 -476.212221 -476.257509  33.375 -1699.542238 -1709.800755 -1719.876667 -1578.240356
89049    gdb_89050                  CC1CC1CCC1CC1       4.39256    0.620440    0.584120   0.1185   94.09 -0.2565  0.0938  0.3503  2021.0619  0.228589 -352.336251 -352.326005 -352.325061 -352.372424  38.285 -2328.645111 -2344.435120 -2358.662004 -2162.232234
89050    gdb_89051                  CC1CC1CCC1CO1       3.94717    0.665650    0.631250   1.6944   86.86 -0.2601  0.0904  0.3505  1866.4415  0.204763 -388.259318 -388.249353 -388.248409 -388.295370  36.476 -2144.035728 -2158.224334 -2171.265226 -1990.661861
89051    gdb_89052                  CC1CC1CCN1CC1       4.49719    0.645080    0.606760   1.0452   91.18 -0.2291  0.0909  0.3201  1936.1105  0.216935 -368.370140 -368.360112 -368.359168 -368.406040  37.163 -2201.306592 -2216.344218 -2229.978106 -2041.099779
89052    gdb_89053                  CC1CC1COC1CC1       4.62633    0.676530    0.635600   1.0112   87.78 -0.2406  0.0922  0.3328  1858.3626  0.204364 -388.252685 -388.242694 -388.241750 -388.288777  36.779 -2139.873461 -2154.045752 -2167.086644 -1986.524694
89053    gdb_89054                  CC1CC1OCC1CC1       4.23819    0.716290    0.666110   0.8273   87.64 -0.2395  0.0931  0.3325  1792.0346  0.204546 -388.254944 -388.245013 -388.244069 -388.290834  36.645 -2141.291004 -2155.500945 -2168.541837 -1987.815480
89054    gdb_89055                  CC1CC1OCC1CN1       3.66111    0.898890    0.821080   1.5127   83.08 -0.2392  0.0751  0.3143  1500.3217  0.193395 -404.292730 -404.283010 -404.282066 -404.328589  35.662 -2016.397888 -2029.851053 -2042.298949 -1869.280285
89055    gdb_89056                  CC1CC1OCC1CO1       3.88167    0.760380    0.709650   2.2787   80.35 -0.2461  0.0836  0.3297  1670.6049  0.180440 -424.175816 -424.166105 -424.165160 -424.211783  34.931 -1955.304239 -1967.874499 -1979.728772 -1814.991971
89056    gdb_89057                  CC1CN1CCC1CC1       4.47420    0.652010    0.608680   1.2093   91.05 -0.2196  0.0920  0.3116  1930.3851  0.216667 -368.370954 -368.360841 -368.359897 -368.407158  37.372 -2201.817384 -2216.801672 -2230.435560 -2041.801334
89057    gdb_89058                  CC1CN1CCC1CO1       4.19257    0.684730    0.650260   0.5522   83.80 -0.2230  0.0945  0.3175  1800.3599  0.192884 -404.293826 -404.284024 -404.283080 -404.329735  35.564 -2017.085637 -2030.487347 -2042.935243 -1869.999410
89058    gdb_89059                  CC1CN1CCN1CC1       4.60213    0.676510    0.630500   0.3478   88.04 -0.2212  0.0947  0.3159  1852.3567  0.204964 -384.404481 -384.394551 -384.393607 -384.440532  36.283 -2074.251707 -2088.461649 -2101.502541 -1920.517022
89059    gdb_89060                  CC1NC1COC1CC1       4.30963    0.699350    0.671170   1.3839   84.15 -0.2417  0.0797  0.3214  1780.7042  0.193119 -404.295944 -404.286113 -404.285168 -404.331953  35.898 -2018.414701 -2031.798213 -2044.245482 -1871.391225
89060    gdb_89061                  CC1OC1CCC1CC1       4.77051    0.621670    0.595270   1.6915   87.26 -0.2567  0.0963  0.3530  1958.7276  0.204562 -388.264326 -388.254321 -388.253376 -388.300466  36.663 -2147.178293 -2161.341799 -2174.382063 -1993.859647
89061    gdb_89062                  CC1OC1CCC1CO1       4.00475    0.690130    0.651220   2.0535   80.00 -0.2595  0.0969  0.3565  1780.2511  0.180546 -424.187139 -424.177348 -424.176404 -424.223383  34.922 -1962.409523 -1974.929583 -1986.784483 -1822.271076
89062    gdb_89063                  CC1OC1CCN1CC1       4.87979    0.646600    0.620880   1.9264   84.35 -0.2330  0.0924  0.3254  1872.1117  0.192892 -404.297892 -404.288104 -404.287160 -404.333759  35.539 -2019.637089 -2033.047584 -2045.495480 -1872.524507
89063    gdb_89064                  CC1OC1COC1CC1       3.94446    0.877340    0.793880   1.5805   79.58 -0.2377  0.0870  0.3247  1516.4536  0.180246 -424.177789 -424.168068 -424.167124 -424.213680  35.244 -1956.542314 -1969.106299 -1980.961199 -1816.182356
89064    gdb_89065                  CN1CC1CCC1CC1       3.71804    0.723510    0.671780   1.2663   90.19 -0.2200  0.0835  0.3035  1782.0230  0.216803 -368.367710 -368.357691 -368.356747 -368.403676  37.270 -2199.781745 -2214.825018 -2228.458907 -2039.616348
89065    gdb_89066                  CN1CC1CCC1CO1       4.45568    0.676880    0.630700   1.4558   83.69 -0.2231  0.0841  0.3073  1811.0859  0.193095 -404.290343 -404.280630 -404.279686 -404.326057  35.411 -2014.900024 -2028.357582 -2040.805478 -1867.691432
89066    gdb_89067                  CN1CC1CCN1CC1       3.84223    0.748270    0.694670   1.1548   87.33 -0.2223  0.0787  0.3010  1710.6211  0.205132 -384.401401 -384.391595 -384.390651 -384.437047  36.167 -2072.318980 -2086.606732 -2099.647624 -1918.330154
89067    gdb_89068                  CN1CC1COC1CC1       3.04959    1.042830    0.893640   1.2634   82.93 -0.2259  0.0804  0.3063  1392.6771  0.192872 -404.281382 -404.271823 -404.270879 -404.316365  35.688 -2009.276915 -2022.831110 -2035.279006 -1861.609615
89068    gdb_89069                  OC1CC1CCC1CC1       4.51496    0.628570    0.593630   1.3705   86.86 -0.2516  0.0822  0.3338  1937.9182  0.205082 -388.258855 -388.248969 -388.248025 -388.294643  36.960 -2143.745192 -2157.983371 -2171.024263 -1990.205662
89069    gdb_89070                  OC1CC1CCC1CO1       4.03952    0.675550    0.641300   2.1621   79.61 -0.2541  0.0805  0.3346  1787.8359  0.181266 -424.181714 -424.172111 -424.171167 -424.217341  35.151 -1959.005287 -1971.643318 -1983.498218 -1818.479666
89070    gdb_89071                  OC1CC1CCN1CC1       4.62446    0.653870    0.616620   1.6540   83.96 -0.2275  0.0817  0.3092  1854.4182  0.193350 -404.292599 -404.282908 -404.281963 -404.328186  35.867 -2016.315684 -2029.787047 -2042.234316 -1869.027399
89071    gdb_89072                  OC1CC1COC1CC1       4.74632    0.688170    0.648630   1.1795   80.42 -0.2382  0.0792  0.3175  1772.6537  0.180838 -424.175462 -424.165801 -424.164856 -424.211316  35.476 -1955.082101 -1967.683736 -1979.538009 -1814.698925
89072    gdb_89073                  OC1CC1OCC1CC1       4.32793    0.735940    0.685160   2.4984   80.08 -0.2353  0.0828  0.3182  1697.9162  0.181144 -424.176609 -424.167112 -424.166168 -424.212101  35.214 -1955.801853 -1968.506401 -1980.361301 -1815.191519
89073    gdb_89074                  OC1CC1OCC1CN1       3.63802    0.883650    0.836400   2.6352   75.53 -0.2367  0.0574  0.2941  1451.5895  0.170182 -440.215447 -440.206175 -440.205231 -440.250516  34.149 -1831.568877 -1843.525433 -1854.787337 -1697.070480
89074    gdb_89075                  OC1CC1OCC1CO1       3.91815    0.791330    0.734710   3.8348   72.77 -0.2376  0.0700  0.3076  1571.6084  0.157041 -460.097060 -460.087809 -460.086865 -460.132453  33.508 -1769.550907 -1780.632089 -1791.300997 -1641.993388
89075    gdb_89076                   CC1CC1CCCC#C       5.17298    0.552530    0.525480   0.9355   93.10 -0.2544  0.0589  0.3134  2136.3263  0.203687 -351.116985 -351.106351 -351.105406 -351.153532  38.911 -2191.396342 -2205.165772 -2218.206037 -2038.589116
89076    gdb_89077                   CC1CC1CCCC#N       5.19472    0.550650    0.524310   4.3488   87.99 -0.2759  0.0382  0.3141  2100.1716  0.193557 -367.226084 -367.215841 -367.214897 -367.262450  36.750 -2111.252775 -2124.378381 -2136.826277 -1964.709344
89077    gdb_89078                   CC1CC1CNCC#N       5.52595    0.603380    0.582090   4.7457   84.62 -0.2407  0.0256  0.2663  1917.7098  0.182406 -383.257161 -383.247091 -383.246147 -383.293544  35.982 -1982.149701 -1994.494686 -2006.349586 -1841.994311
89078    gdb_89079                   CC1CC1COCC#C       5.32886    0.603520    0.571350   1.3463   86.93 -0.2529  0.0348  0.2877  1965.8708  0.179472 -387.027596 -387.017169 -387.016225 -387.064254  37.204 -1998.970708 -2011.092299 -2022.947199 -1859.348073
89079    gdb_89080                   CC1CC1COCC#N       5.33018    0.602970    0.571550   4.8079   81.88 -0.2776  0.0119  0.2895  1929.1537  0.169215 -403.133856 -403.123794 -403.122850 -403.170393  35.139 -1917.045643 -1928.507094 -1939.768998 -1783.724453
89080    gdb_89081                   CC1CC1OCCC#C       4.98074    0.626200    0.592370   0.9125   86.26 -0.2470  0.0539  0.3010  1909.1209  0.179602 -387.035909 -387.025569 -387.024624 -387.072212  37.280 -2004.187190 -2016.363375 -2028.217647 -1864.341789
89081    gdb_89082                   CC1CC1OCCC#N       4.99220    0.624280    0.591020   3.8339   81.23 -0.2603  0.0322  0.2926  1875.1377  0.169352 -403.143924 -403.133950 -403.133006 -403.180071  35.194 -1923.363403 -1934.880076 -1946.141980 -1789.797485
89082    gdb_89083                   CC1CN1CCCC#C       5.47304    0.572090    0.542160   1.6948   90.08 -0.2247  0.0590  0.2837  2057.2418  0.191707 -367.151242 -367.140732 -367.139788 -367.187763  38.013 -2064.288747 -2077.246808 -2089.694704 -1917.842579
89083    gdb_89084                   CC1CN1CCCC#N       5.52007    0.569210    0.539890   4.9628   85.02 -0.2350  0.0382  0.2732  2024.3888  0.181579 -383.260137 -383.250022 -383.249078 -383.296444  35.850 -1984.017168 -1996.333915 -2008.188815 -1843.814087
89084    gdb_89085                   CC1NC1CNCC#N       4.04527    0.645940    0.599050   3.6692   81.04 -0.2481  0.0212  0.2693  1844.7966  0.170948 -399.302340 -399.292392 -399.291448 -399.338606  35.106 -1861.895759 -1873.428120 -1884.690024 -1728.044324
89085    gdb_89086                   CC1NC1COCC#C       5.77289    0.595880    0.564910   1.6726   83.61 -0.2479  0.0339  0.2819  1962.3456  0.168112 -403.070680 -403.060371 -403.059427 -403.107270  36.386 -1877.402134 -1888.708591 -1899.970495 -1744.114202
89086    gdb_89087                   CC1NC1COCC#N       5.79784    0.595060    0.564790   4.9370   78.52 -0.2579  0.0110  0.2688  1925.9311  0.157865 -419.176824 -419.166887 -419.165943 -419.213253  34.314 -1795.404278 -1806.054988 -1816.723896 -1668.392691
89087    gdb_89088                   CC1OC1CCCC#C       5.29347    0.563490    0.542480   2.1423   86.19 -0.2590  0.0555  0.3145  2053.4531  0.179504 -387.044714 -387.034273 -387.033329 -387.081376  37.345 -2009.712407 -2021.825213 -2033.680113 -1870.092282
89088    gdb_89089                   CC1OC1CCCC#N       5.31108    0.562370    0.542290   5.2824   81.06 -0.2702  0.0346  0.3048  2015.2918  0.169393 -403.153306 -403.143267 -403.142322 -403.189718  35.179 -1929.250693 -1940.726577 -1951.987854 -1795.851064
89089    gdb_89090                   CC1OC1CNCC#N       4.22477    0.630960    0.590380   2.7689   77.25 -0.2561  0.0151  0.2712  1848.1295  0.158023 -419.184617 -419.174717 -419.173773 -419.221027  34.425 -1800.294456 -1810.968384 -1821.637292 -1673.270946
89090    gdb_89091                   CC1OC1COCC#C       5.95447    0.597140    0.567500   2.6845   79.93 -0.2579  0.0295  0.2874  1936.8872  0.155181 -422.953211 -422.942979 -422.942035 -422.989788  35.679 -1815.960218 -1826.426440 -1837.095348 -1689.401693
89091    gdb_89092                   CC1OC1COCC#N       3.92361    0.709490    0.649510   2.1478   73.67 -0.2718  0.0058  0.2776  1705.4149  0.145277 -439.061071 -439.051329 -439.050385 -439.097389  33.550 -1735.039167 -1744.923689 -1754.999601 -1614.695491
89092    gdb_89093                   CN1CC1CCCC#C       4.24455    0.619910    0.580180   1.3027   89.50 -0.2238  0.0547  0.2785  1943.5670  0.191943 -367.148116 -367.137711 -367.136767 -367.184374  37.876 -2062.327154 -2075.351103 -2087.798999 -1915.715951
89093    gdb_89094                   CN1CC1CCCC#N       4.28619    0.617790    0.578340   4.2902   84.45 -0.2323  0.0339  0.2662  1909.9663  0.181826 -383.256722 -383.246720 -383.245776 -383.292732  35.716 -1981.874225 -1994.261880 -2006.116780 -1841.484774
89094    gdb_89095                   CN1CC1CNCC#N       4.24526    0.657820    0.612280   4.5731   81.58 -0.2365  0.0190  0.2555  1809.4354  0.170408 -399.289509 -399.279635 -399.278690 -399.325454  34.958 -1853.844191 -1865.422987 -1876.684264 -1719.791326
89095    gdb_89096                   CN1CC1COCC#C       4.11598    0.713060    0.654710   2.1667   83.26 -0.2269  0.0295  0.2564  1731.8506  0.167768 -403.059220 -403.049055 -403.048111 -403.095516  36.124 -1870.210881 -1881.607699 -1892.869603 -1736.738462
89096    gdb_89097                   CN1CC1COCC#N       4.14954    0.709030    0.651760   4.9556   78.32 -0.2365  0.0064  0.2429  1704.8649  0.157498 -419.164855 -419.155054 -419.154110 -419.201031  34.071 -1787.893623 -1798.629674 -1809.298582 -1660.723276
89097    gdb_89098                   OC1CC1CCCC#C       5.19222    0.562270    0.535970   1.8167   85.72 -0.2542  0.0603  0.3145  2043.1348  0.180142 -387.039775 -387.029483 -387.028539 -387.075988  37.612 -2006.613140 -2018.819445 -2030.674345 -1866.711263
89098    gdb_89099                   OC1CC1CCCC#N       5.20453    0.561090    0.535430   4.7386   80.66 -0.2641  0.0396  0.3038  2005.3345  0.170008 -403.149057 -403.139157 -403.138213 -403.185097  35.445 -1926.584407 -1938.147515 -1949.409419 -1792.951345
89099    gdb_89100                   OC1CC1CNCC#N       3.30990    0.804960    0.736060   4.7054   76.96 -0.2315  0.0089  0.2404  1558.1668  0.159520 -419.181664 -419.172346 -419.171402 -419.216708  33.856 -1798.441422 -1809.480560 -1820.149468 -1670.560735
89100    gdb_89101                   OC1CC1COCC#C       5.29681    0.617450    0.586110   1.5002   79.40 -0.2500  0.0363  0.2863  1868.8968  0.155966 -422.950501 -422.940421 -422.939476 -422.986824  35.895 -1814.259668 -1824.821272 -1835.489553 -1687.541756
89101    gdb_89102                   OC1CC1COCC#N       5.26744    0.618430    0.587910   4.8099   74.39 -0.2674  0.0135  0.2809  1829.1178  0.145756 -439.056937 -439.047245 -439.046301 -439.093051  33.799 -1732.445045 -1742.360942 -1752.436854 -1611.973357
89102    gdb_89103                   OC1CC1NCCC#N       4.95357    0.607860    0.581030   4.8861   77.66 -0.2246  0.0380  0.2626  1866.5826  0.158682 -419.186635 -419.176930 -419.175986 -419.222342  34.767 -1801.560769 -1812.357061 -1823.025969 -1674.096121
89103    gdb_89104                   OC1CC1OCCC#C       4.56180    0.678550    0.637180   1.4160   78.56 -0.2327  0.0482  0.2809  1750.8442  0.156140 -422.955960 -422.946073 -422.945128 -422.991773  35.861 -1817.685240 -1828.367953 -1839.036234 -1690.647298
89104    gdb_89105                   OC1CC1OCCC#N       4.58410    0.678420    0.635930   3.6248   73.56 -0.2429  0.0267  0.2696  1716.2302  0.145855 -439.063190 -439.053642 -439.052698 -439.098840  33.839 -1736.368859 -1746.375117 -1756.451029 -1615.606007
89105    gdb_89106                   CC1CC1CCCC=O       5.24974    0.518380    0.497740   2.9325   88.32 -0.2466 -0.0183  0.2283  2221.9802  0.203579 -388.294658 -388.284005 -388.283061 -388.332017  37.672 -2166.211896 -2179.968776 -2193.009668 -2013.658183
89106    gdb_89107                   CC1CC1CCNC=O       4.14618    0.610230    0.597060   3.6532   84.78 -0.2475  0.0344  0.2819  1941.2147  0.193662 -404.367127 -404.356768 -404.355824 -404.404600  36.784 -2063.082675 -2076.134862 -2088.582758 -1916.977872
89107    gdb_89108                   CC1CC1CCOC=O       3.99889    0.602890    0.573470   4.3351   81.06 -0.2747  0.0104  0.2852  1959.9998  0.180807 -424.239063 -424.228880 -424.227936 -424.276154  35.634 -1994.992301 -2007.266377 -2019.121277 -1855.385353
89108    gdb_89109                   CC1CC1COCC=O       5.51119    0.558060    0.533250   3.1521   81.23 -0.2547 -0.0258  0.2289  2067.1728  0.179137 -424.208829 -424.198301 -424.197357 -424.246353  36.203 -1976.020193 -1988.077779 -1999.932679 -1836.684958
89109    gdb_89110                   CC1CC1OCCC=O       4.68434    0.591100    0.567060   2.7482   81.55 -0.2519 -0.0259  0.2260  1977.7951  0.179351 -424.212152 -424.201775 -424.200831 -424.249295  36.122 -1978.105406 -1990.257745 -2002.112645 -1838.531089
89110    gdb_89111                   CC1CN1CCCC=O       5.17719    0.540630    0.520560   3.0562   85.31 -0.2293 -0.0188  0.2105  2127.1965  0.191665 -404.329187 -404.318689 -404.317744 -404.366388  36.760 -2039.274983 -2052.239947 -2064.687215 -1892.999498
89111    gdb_89112                   CC1CN1CCNC=O       3.74798    0.692850    0.648140   4.3392   81.26 -0.2277  0.0321  0.2599  1780.6803  0.181532 -420.401044 -420.390782 -420.389837 -420.438274  36.011 -1935.761726 -1947.985601 -1959.839874 -1795.881812
89112    gdb_89113                   CC1CN1CCOC=O       3.32465    0.900250    0.764890   4.1963   76.93 -0.2369  0.0145  0.2514  1509.1520  0.169107 -440.274308 -440.264455 -440.263511 -440.310669  34.580 -1868.504684 -1880.096658 -1891.358562 -1734.817029
89113    gdb_89114                   CC1NC1COCC=O       5.95172    0.551900    0.528040   3.6311   77.91 -0.2512 -0.0261  0.2251  2061.5960  0.167755 -440.251873 -440.241453 -440.240509 -440.289354  35.398 -1854.426519 -1865.662696 -1876.924600 -1721.441675
89114    gdb_89115                   CC1OC1CCCC=O       5.52948    0.526720    0.511030   3.2582   81.35 -0.2492 -0.0207  0.2286  2140.0152  0.179479 -424.222393 -424.211964 -424.211020 -424.259708  36.086 -1984.531725 -1996.651434 -2008.506334 -1845.065340
89115    gdb_89116                   CC1OC1CCNC=O       4.21292    0.646660    0.638100   2.8625   77.33 -0.2514  0.0291  0.2804  1806.3738  0.169386 -440.295157 -440.284950 -440.284006 -440.332356  35.341 -1881.587619 -1892.957455 -1904.219359 -1748.425817
89116    gdb_89117                   CC1OC1CCOC=N       5.12880    0.572200    0.553510   2.5923   79.43 -0.2610  0.0235  0.2844  2012.2485  0.168701 -440.262662 -440.252371 -440.251426 -440.300218  35.147 -1861.196714 -1872.513839 -1883.775115 -1728.258932
89117    gdb_89118                   CC1OC1CCOC=O       4.13940    0.618370    0.586380   4.0594   74.19 -0.2745  0.0081  0.2826  1881.4490  0.156639 -460.166342 -460.156368 -460.155424 -460.203459  34.061 -1813.025986 -1823.653478 -1834.322386 -1686.550292
89118    gdb_89119                   CC1OC1COCC=O       6.13232    0.553390    0.531060   3.7420   74.25 -0.2584 -0.0293  0.2291  2033.4648  0.154833 -460.134323 -460.123982 -460.123037 -460.171771  34.697 -1792.933775 -1803.330972 -1813.999252 -1666.665787
89119    gdb_89120                   CN1CC1CCCC=O       4.53400    0.575520    0.542660   2.6830   84.72 -0.2284 -0.0216  0.2068  2031.2018  0.191935 -404.325492 -404.315109 -404.314165 -404.362390  36.615 -2036.956337 -2049.993464 -2062.441360 -1890.490717
89120    gdb_89121                   CN1CC1CCNC=O       4.14620    0.685660    0.627440   3.9010   81.19 -0.2277  0.0297  0.2574  1787.0004  0.181833 -420.397959 -420.387811 -420.386867 -420.435103  35.811 -1933.825861 -1946.121272 -1957.976172 -1793.891981
89121    gdb_89122                   CN1CC1CCOC=O       5.02682    0.605330    0.572100   3.1969   78.27 -0.2358  0.0067  0.2425  1908.2479  0.169261 -440.269387 -440.259522 -440.258578 -440.305720  34.522 -1865.416712 -1877.001156 -1888.263060 -1731.711487
89122    gdb_89123                   CN1CC1COCC=O       4.51727    0.644610    0.599550   2.8617   77.73 -0.2328 -0.0297  0.2031  1839.6803  0.167431 -440.240215 -440.229935 -440.228991 -440.277399  35.136 -1847.111020 -1858.435047 -1869.696951 -1713.939805
89123    gdb_89124                   OC1CC1CCCC=O       4.83846    0.533090    0.517340   3.3824   81.04 -0.2454 -0.0169  0.2285  2107.6948  0.179986 -424.217515 -424.207196 -424.206252 -424.254592  36.382 -1981.470737 -1993.659471 -2005.514371 -1841.855004
89124    gdb_89125                   OC1CC1CCNC=O       4.54329    0.605350    0.586560   4.4827   77.78 -0.2471  0.0364  0.2835  1893.6242  0.170224 -440.289834 -440.279877 -440.278933 -440.326526  35.409 -1878.247389 -1889.774101 -1901.036005 -1744.767439
89125    gdb_89126                   OC1CC1CCOC=N       5.31329    0.563890    0.536770   4.6766   79.20 -0.2564  0.0261  0.2824  2029.0617  0.169200 -440.257708 -440.247486 -440.246542 -440.295283  35.460 -1858.088034 -1869.448457 -1880.710361 -1725.162176
89126    gdb_89127                   OC1CC1CCOC=O       4.90045    0.584320    0.553240   5.4016   74.32 -0.2671  0.0121  0.2792  1940.9768  0.157346 -460.161594 -460.151813 -460.150869 -460.198038  34.275 -1810.046573 -1820.795175 -1831.464083 -1683.148565
89127    gdb_89128                   OC1CC1COCC=O       5.50166    0.569900    0.546040   3.7243   73.86 -0.2536 -0.0245  0.2290  1967.9711  0.155634 -460.131697 -460.121520 -460.120576 -460.168812  34.890 -1791.285936 -1801.786044 -1812.454952 -1664.808987
89128    gdb_89129                   OC1CC1OCCC=O       4.13219    0.683330    0.639560   2.6081   73.32 -0.2463 -0.0273  0.2191  1734.4184  0.155801 -460.133796 -460.123827 -460.122883 -460.170567  34.833 -1792.603078 -1803.233708 -1813.902616 -1665.910266
89129    gdb_89130               CC12CC(O)C1C2C#C       2.21602    1.627970    1.157320   1.9845   82.02 -0.2487  0.0374  0.2861  1125.2186  0.157823 -385.833077 -385.824214 -385.823269 -385.865965  34.761 -1877.250904 -1888.576814 -1899.245095 -1748.633522
89130    gdb_89131               CC12CC(O)C1C2C#N       2.25376    1.639660    1.173320   4.5497   76.36 -0.2684  0.0200  0.2884  1094.9316  0.147516 -401.940674 -401.932133 -401.931189 -401.973463  32.708 -1796.164819 -1806.803606 -1816.879518 -1673.862687
89131    gdb_89132             CC1CC2(C)C(C#C)C12       2.02135    1.648230    1.118600   0.9950   89.64 -0.2378  0.0496  0.2874  1196.3371  0.180936 -349.902883 -349.893517 -349.892573 -349.936262  36.423 -2057.388030 -2070.176036 -2082.030936 -1915.963817
89132    gdb_89133             CC1CC2(C)C(C#C)N12       2.15587    1.648900    1.151270   1.5191   86.19 -0.2235  0.0309  0.2545  1156.1426  0.168926 -365.941269 -365.931971 -365.931027 -365.974598  35.798 -1932.871420 -1944.812916 -1956.074820 -1797.793205
89133    gdb_89134             CC1CC2(C)C(C#N)C12       2.06922    1.652970    1.134400   4.3535   83.93 -0.2729  0.0319  0.3048  1164.0393  0.170614 -366.012267 -366.003224 -366.002280 -366.045568  34.332 -1977.423304 -1989.524815 -2000.786719 -1842.327518
89134    gdb_89135             CC1CC2(C)C(C#N)N12       2.20192    1.658080    1.168820   3.4779   80.53 -0.2483  0.0107  0.2590  1123.8671  0.158678 -382.048614 -382.039676 -382.038731 -382.081781  33.687 -1851.627202 -1862.905421 -1873.573702 -1722.824704
89135    gdb_89136             CC1CC2(O)C(C#C)C12       2.04110    1.664630    1.124680   0.7117   81.99 -0.2330  0.0468  0.2799  1145.5610  0.157205 -385.825493 -385.816402 -385.815458 -385.858634  35.323 -1872.491876 -1883.674714 -1894.343622 -1744.033254
89136    gdb_89137             CC1CC2(O)C(C#N)C12       2.08914    1.670660    1.141700   3.1679   76.53 -0.2634  0.0288  0.2922  1112.7556  0.147002 -401.934436 -401.925728 -401.924784 -401.967403  33.146 -1792.250418 -1802.784411 -1812.860323 -1670.059983
89137    gdb_89138             CC1OC2(C)C(C#C)C12       2.09474    1.695190    1.151490   1.7435   82.80 -0.2272  0.0478  0.2750  1142.8937  0.156548 -385.824238 -385.815066 -385.814122 -385.857549  35.054 -1871.704352 -1882.836362 -1893.505270 -1743.352406
89138    gdb_89139             CC1OC2(C)C(C#N)C12       2.13251    1.709360    1.168380   4.8844   77.21 -0.2528  0.0288  0.2816  1110.4797  0.146330 -401.932877 -401.924073 -401.923129 -401.966029  32.908 -1791.272131 -1801.745884 -1811.821796 -1669.197785
89139    gdb_89140             CN1CC2(C)C(C#N)C12       2.08493    1.706280    1.152360   3.7400   81.30 -0.2178  0.0285  0.2463  1132.2551  0.158622 -382.043417 -382.034404 -382.033460 -382.076797  33.560 -1848.366038 -1859.597194 -1870.266102 -1719.697200
89140    gdb_89141             CN1CC2(N)C(C#N)C12       2.11070    1.705000    1.156720   3.4993   78.14 -0.2171  0.0279  0.2450  1104.3029  0.147613 -398.084910 -398.075977 -398.075033 -398.118217  33.312 -1725.799097 -1736.191274 -1746.267186 -1603.461825
89141    gdb_89142             CN1CC2(O)C(C#C)C12       2.06366    1.715730    1.143740   1.3006   79.38 -0.2008  0.0428  0.2436  1113.3543  0.145094 -401.855724 -401.846648 -401.845704 -401.888950  34.602 -1742.857929 -1753.161000 -1763.236912 -1620.830019
89142    gdb_89143             CN1CC2(O)C(C#N)C12       2.10000    1.727740    1.159650   2.4991   73.98 -0.2208  0.0242  0.2450  1081.6901  0.135027 -417.964231 -417.955583 -417.954638 -417.997224  32.357 -1662.342877 -1672.025341 -1681.507629 -1546.546131
89143    gdb_89144               NC12CC(O)C1C2C#N       2.26873    1.660270    1.181120   4.5050   72.64 -0.2555  0.0202  0.2757  1063.8558  0.136619 -417.984766 -417.976386 -417.975442 -418.017369  32.316 -1675.228774 -1685.079411 -1694.562327 -1559.187300
89144    gdb_89145             OC1CC2(O)C(C#C)C12       2.24747    1.642670    1.165810   2.1213   74.54 -0.2418  0.0346  0.2763  1073.4026  0.134058 -421.754993 -421.746418 -421.745474 -421.787606  33.661 -1691.919259 -1701.648158 -1711.131074 -1576.244250
89145    gdb_89146             OC1CC2(O)C(C#N)C12       2.20377    1.682340    1.177740   3.9557   69.48 -0.2591  0.0335  0.2926  1050.0981  0.123289 -437.858323 -437.849840 -437.848896 -437.891181  31.892 -1608.155592 -1617.053042 -1625.942962 -1499.011697
89146    gdb_89147                CC12CC(O)C1CC2O       2.20558    1.675360    1.420300   2.5409   77.72 -0.2419  0.0592  0.3011  1055.7099  0.182532 -424.199982 -424.191363 -424.190419 -424.232406  34.845 -1970.468621 -1983.724121 -1995.579021 -1827.933089
89147    gdb_89148              CC1CC2(C)C(C)CC12       2.23886    1.392790    1.151580   0.1491   92.58 -0.2524  0.0818  0.3342  1270.3264  0.228454 -352.346717 -352.336978 -352.336034 -352.380570  38.336 -2335.212620 -2351.320776 -2365.547660 -2167.343922
89148    gdb_89149              CC1CC2(C)C(C)OC12       2.16541    1.555780    1.230510   1.6495   85.51 -0.2356  0.0799  0.3154  1186.2649  0.204672 -388.275780 -388.266287 -388.265343 -388.309592  36.636 -2154.365781 -2168.850572 -2181.891464 -1999.586294
89149    gdb_89150              CC1CC2(C)C(O)CC12       2.26802    1.425360    1.183310   1.2317   85.53 -0.2465  0.0757  0.3221  1208.8423  0.204935 -388.273204 -388.263699 -388.262755 -388.306875  37.131 -2152.749318 -2167.226578 -2180.267470 -1997.881352
89150    gdb_89151              CC1CC2(O)C(C)CC12       2.28664    1.398890    1.161220   1.1971   85.28 -0.2398  0.0780  0.3177  1223.8563  0.204587 -388.273350 -388.263740 -388.262795 -388.307202  37.390 -2152.840934 -2167.252306 -2180.292571 -1998.086547
89151    gdb_89152              CC1CC2(O)C(C)OC12       2.18910    1.573670    1.241480   2.2619   78.25 -0.2349  0.0669  0.3018  1138.5089  0.180633 -424.200485 -424.191038 -424.190093 -424.234458  35.763 -1970.784258 -1983.520181 -1995.374454 -1829.220738
89152    gdb_89153              CC1CC2(O)C(O)CC12       2.32036    1.429010    1.191290   1.2314   78.18 -0.2431  0.0740  0.3171  1163.0297  0.181126 -424.199710 -424.190389 -424.189445 -424.233286  36.131 -1970.297939 -1983.112928 -1994.967828 -1828.485297
89153    gdb_89154              CC1OC2(C)C(C)CC12       2.14577    1.564160    1.288610   1.4689   85.41 -0.2344  0.0792  0.3137  1168.9382  0.204480 -388.279504 -388.269988 -388.269043 -388.313291  36.811 -2156.702625 -2171.172982 -2184.213247 -2001.907450
89154    gdb_89155                CC1CC2C(O)CC12C       2.24621    1.436740    1.177600   1.3228   85.29 -0.2456  0.0753  0.3209  1205.1422  0.204997 -388.272682 -388.263203 -388.262259 -388.306342  37.086 -2152.421758 -2166.915334 -2179.956226 -1997.546890
89155    gdb_89156                CC1CC2C(O)CC12O       2.29192    1.445080    1.187960   1.9635   78.05 -0.2377  0.0719  0.3096  1158.3212  0.181164 -424.199079 -424.189762 -424.188817 -424.232669  36.112 -1969.901981 -1982.719480 -1994.573752 -1828.098124
89156    gdb_89157                CC1CC2N(C)CC12O       2.27483    1.443340    1.248740   0.9412   82.97 -0.2071  0.0730  0.2801  1173.2469  0.192948 -404.307177 -404.297751 -404.296807 -404.340882  36.276 -2025.463510 -2039.101163 -2051.549059 -1876.994253
89157    gdb_89158              CC1OC2(C)C(C)OC12       2.16868    1.682540    1.335160   1.2577   78.51 -0.2394  0.0687  0.3080  1104.3307  0.180549 -424.206750 -424.197534 -424.196590 -424.240127  35.167 -1974.715602 -1987.596479 -1999.451379 -1832.778086
89158    gdb_89159              CC1OC2(C)C(O)CC12       2.21079    1.568410    1.289230   2.6134   78.61 -0.2339  0.0646  0.2985  1126.3235  0.180728 -424.199365 -424.189995 -424.189051 -424.233486  35.650 -1970.081448 -1982.865689 -1994.720589 -1828.610799
89159    gdb_89160                CC1OC2C(O)CC12C       2.16192    1.648670    1.291170   2.6815   77.72 -0.2429  0.0640  0.3069  1107.3050  0.181677 -424.203225 -424.194278 -424.193333 -424.236739  34.803 -1972.503633 -1985.553310 -1997.407583 -1830.652086
89160    gdb_89161                CC1OC2C(O)CC12O       2.19714    1.694820    1.340810   2.0956   70.51 -0.2477  0.0550  0.3026  1042.4867  0.158157 -460.128899 -460.120340 -460.119396 -460.161882  33.526 -1789.530166 -1801.045584 -1811.714492 -1660.460350
89161    gdb_89162              CN1CC2(O)C(O)CC12       2.23857    1.547600    1.313390   1.0208   75.67 -0.2230  0.0719  0.2949  1095.0381  0.169998 -440.234333 -440.225462 -440.224518 -440.267372  34.505 -1843.420012 -1855.628199 -1866.890103 -1707.647772
89162    gdb_89163              OC1CC2(O)C(O)CC12       2.21088    1.707880    1.439140   2.5198   70.43 -0.2446  0.0555  0.3001  1005.9619  0.158702 -460.125706 -460.117285 -460.116341 -460.157983  33.844 -1787.526530 -1799.128544 -1809.797452 -1658.013692
89163    gdb_89164               CC12CC(O)C1C2C=O       2.33479    1.624250    1.190180   4.0901   77.19 -0.2451 -0.0398  0.2053  1097.6611  0.158519 -423.014611 -423.006074 -423.005130 -423.047336  32.926 -1854.489270 -1866.019121 -1876.688029 -1725.513581
89164    gdb_89165               CC12CC(O)C1N2C=O       2.31893    1.492020    1.020770   3.8022   74.47 -0.2445 -0.0043  0.2402  1174.9062  0.146194 -439.062595 -439.053828 -439.052884 -439.096036  32.747 -1735.995491 -1746.491834 -1756.567746 -1613.846471
89165    gdb_89166             CC1CC2(C)C(C=O)C12       1.83716    1.598510    1.012250   3.5688   84.92 -0.2338 -0.0178  0.2160  1262.0049  0.181038 -387.078894 -387.069524 -387.068580 -387.112874  35.276 -2031.160664 -2043.945533 -2055.800433 -1889.857560
89166    gdb_89167             CC1CC2(C)C(C=O)N12       1.93791    1.623590    1.049730   3.5492   81.84 -0.2421 -0.0326  0.2095  1214.0109  0.169060 -403.115905 -403.106628 -403.105684 -403.149797  34.635 -1905.781229 -1917.735275 -1928.997179 -1770.800278
89167    gdb_89168               CC1CC2(C)C1N2C=O       2.72787    1.217690    0.974240   3.8617   82.41 -0.2346  0.0072  0.2417  1283.7517  0.169381 -403.136173 -403.126994 -403.126049 -403.169955  34.286 -1918.499581 -1930.515123 -1941.776400 -1783.449604
89168    gdb_89169             CC1CC2(O)C(C=O)C12       1.87648    1.592230    1.017140   2.7790   77.68 -0.2372 -0.0214  0.2158  1212.8710  0.157359 -423.001228 -422.992153 -422.991209 -423.034919  34.139 -1846.091317 -1857.283568 -1867.952476 -1717.721801
89169    gdb_89170             CC1OC2(C)C(C=O)C12       1.97653    1.608510    1.054580   3.5544   77.87 -0.2301 -0.0199  0.2102  1196.3442  0.156819 -423.002970 -422.993864 -422.992920 -423.036726  33.809 -1847.184438 -1858.357236 -1869.026144 -1718.855710
89170    gdb_89171             CN1CC2(C)C(C=O)C12       1.92668    1.597750    1.027040   3.0347   82.88 -0.2176 -0.0188  0.1988  1227.6376  0.169063 -403.111209 -403.101933 -403.100989 -403.145066  34.453 -1902.834446 -1914.789120 -1926.051024 -1767.831532
89171    gdb_89172             CN1CC2(O)C(C=O)C12       2.11291    1.730670    1.211290   1.5071   75.60 -0.2097 -0.0267  0.1829  1076.4292  0.145341 -439.034472 -439.025396 -439.024451 -439.068068  33.412 -1718.348055 -1728.650498 -1738.725783 -1596.296300
89172    gdb_89173             OC1CC2(O)C(C=O)C12       2.17761    1.703560    1.254330   1.2234   68.77 -0.2372 -0.0169  0.2203  1035.8477  0.133658 -458.927572 -458.918758 -458.917814 -458.960957  32.744 -1663.538282 -1673.116579 -1682.599495 -1548.091686
89173    gdb_89174              CC1(C)C2C(O)CC12C       2.23016    1.526440    1.151420   1.4256   86.54 -0.2402  0.0748  0.3149  1201.6371  0.204076 -388.269457 -388.259509 -388.258565 -388.303157  38.732 -2150.398042 -2164.597316 -2177.638208 -1995.548273
89174    gdb_89175              CC1(C)C2C(O)CC12O       2.30078    1.540350    1.164090   1.3927   78.95 -0.2383  0.0693  0.3076  1149.1500  0.180102 -424.194001 -424.184201 -424.183257 -424.227601  37.771 -1966.715490 -1979.229902 -1991.084802 -1824.917909
89175    gdb_89176              CC1(O)C2C(O)CC12C       2.30755    1.536560    1.161820   1.4344   79.43 -0.2412  0.0719  0.3131  1151.3532  0.180250 -424.196886 -424.187192 -424.186248 -424.230320  37.669 -1968.525853 -1981.106781 -1992.961681 -1826.624106
89176    gdb_89177              CC1(O)C2C(O)CC12O       2.39573    1.551640    1.176370   1.4305   71.93 -0.2210  0.0643  0.2854  1097.5835  0.156859 -460.123114 -460.113894 -460.112950 -460.156060  36.171 -1785.900027 -1797.000661 -1807.669569 -1656.806993
89177    gdb_89178              CC1CC2(C)C1C2(C)C       2.30709    1.338100    1.125050   0.1495   93.86 -0.2370  0.0880  0.3250  1295.1086  0.227447 -352.345077 -352.334873 -352.333929 -352.379031  39.935 -2334.183505 -2349.999870 -2364.226754 -2166.378186
89178    gdb_89179              CC1CC2(C)C1C2(C)O       2.37736    1.347680    1.130530   1.2333   86.62 -0.2348  0.0747  0.3095  1246.0413  0.203606 -388.271660 -388.261667 -388.260723 -388.305419  38.922 -2151.780444 -2165.951480 -2178.992372 -1996.967699
89179    gdb_89180              CC1CC2(O)C1C2(C)C       2.38865    1.345270    1.136200   1.1889   86.45 -0.2401  0.0729  0.3130  1246.5100  0.203607 -388.270432 -388.260393 -388.259449 -388.304267  38.938 -2151.009863 -2165.152034 -2178.192926 -1996.244808
89180    gdb_89181              CC1CC2(O)C1C2(C)O       2.46616    1.353500    1.136400   1.9462   79.09 -0.2265  0.0632  0.2897  1199.5994  0.180329 -424.196091 -424.186547 -424.185602 -424.229441  37.365 -1968.026984 -1980.702038 -1992.556311 -1826.072525
89181    gdb_89182              CC1OC2(C)C1C2(C)C       2.43630    1.380530    1.166100   1.4664   86.77 -0.2236  0.0868  0.3103  1231.1689  0.203058 -388.271787 -388.261718 -388.260774 -388.305676  38.689 -2151.860138 -2165.983483 -2179.024375 -1997.128969
89182    gdb_89183              CC1OC2(C)C1C2(C)O       2.50062    1.392250    1.171040   2.1248   79.58 -0.2261  0.0719  0.2979  1183.0859  0.179222 -424.196758 -424.186915 -424.185971 -424.230449  37.645 -1968.445532 -1980.932961 -1992.787861 -1826.705054
89183    gdb_89184              CN1CC2(O)C1C2(C)C       2.42384    1.396520    1.161020   1.7464   83.89 -0.1973  0.0702  0.2675  1206.5733  0.191716 -404.297658 -404.287800 -404.286856 -404.331318  38.044 -2019.490252 -2032.856821 -2045.304717 -1870.992757
89184    gdb_89185              CN1CC2(O)C1C2(C)O       2.50273    1.409610    1.162450   1.8168   76.38 -0.1944  0.0604  0.2548  1159.4485  0.168100 -440.223782 -440.214241 -440.213297 -440.257150  36.819 -1836.799164 -1848.586921 -1859.848825 -1701.233375
89185    gdb_89186               CC12CC(O)C1CC2=O       2.61378    1.416230    1.143100   1.4350   75.37 -0.2405 -0.0202  0.2203  1126.4982  0.157613 -423.022038 -423.013117 -423.012173 -423.055725  33.699 -1859.149780 -1870.438667 -1881.107575 -1730.777754
89186    gdb_89187               CC12CC(O)C1NC2=O       2.45494    1.576820    1.247780   4.0458   72.16 -0.2379  0.0308  0.2687  1062.0179  0.147326 -439.093348 -439.084743 -439.083799 -439.126417  32.559 -1755.293275 -1765.891275 -1775.967187 -1632.910822
89187    gdb_89188               CC12CC(O)C1OC2=N       2.54056    1.578850    1.224900   1.7440   72.69 -0.2632  0.0204  0.2836  1065.8609  0.147395 -439.072183 -439.063867 -439.062923 -439.104914  32.018 -1742.012047 -1752.791397 -1762.867309 -1619.417496
89188    gdb_89189               CC12CC(O)C1OC2=O       2.53978    1.585150    1.229700   3.3318   67.64 -0.2721  0.0018  0.2738  1046.5639  0.135436 -458.976402 -458.968229 -458.967285 -459.009063  30.983 -1694.179546 -1704.160077 -1713.642993 -1578.278634
89189    gdb_89190               CC1CC2(C)C1CC2=O       2.54835    1.412960    1.144600   2.9359   82.81 -0.2323 -0.0134  0.2190  1178.2322  0.181144 -387.096580 -387.087417 -387.086473 -387.130554  34.876 -2042.258788 -2055.173551 -2067.028451 -1900.951919
89190    gdb_89191               CC1CC2(C)C1NC2=O       2.43973    1.526170    1.216650   3.6429   79.36 -0.2381  0.0339  0.2720  1123.8996  0.170828 -403.169650 -403.160784 -403.159840 -403.202883  33.872 -1939.506700 -1951.718652 -1962.980556 -1804.112220
89191    gdb_89192               CC1CC2(C)C1OC2=N       2.50425    1.541020    1.207720   2.6431   80.19 -0.2567  0.0311  0.2878  1125.0793  0.170647 -403.147146 -403.138370 -403.137426 -403.180322  33.551 -1925.385237 -1937.653666 -1948.915570 -1789.954990
89192    gdb_89193               CC1CC2(C)C1OC2=O       2.50341    1.549660    1.212660   4.1151   75.07 -0.2655  0.0132  0.2786  1104.8501  0.158686 -423.051670 -423.043043 -423.042098 -423.084781  32.504 -1877.744126 -1889.217501 -1899.885781 -1749.010655
89193    gdb_89194               CC1CC2(C)N1CC2=O       2.50284    1.508700    1.216960   2.3106   79.16 -0.2246 -0.0240  0.2006  1121.7732  0.169479 -403.131383 -403.122459 -403.121515 -403.164993  33.988 -1915.493813 -1927.669370 -1938.931274 -1780.335904
89194    gdb_89195               CC1CC2(N)C1OC2=N       2.54706    1.544760    1.199640   1.6130   76.79 -0.2423  0.0259  0.2682  1103.5265  0.159746 -419.191900 -419.183193 -419.182248 -419.225069  33.205 -1804.864604 -1816.287150 -1826.955430 -1675.807338
89195    gdb_89196               CC1CC2(N)C1OC2=O       2.53179    1.556690    1.205190   3.2207   71.62 -0.2415  0.0079  0.2494  1083.0532  0.147778 -439.095836 -439.087296 -439.086351 -439.128886  32.183 -1756.854518 -1767.493305 -1777.568590 -1634.460142
89196    gdb_89197               CC1CC2(O)C1CC2=O       2.62067    1.422210    1.146370   4.1311   75.79 -0.2357 -0.0193  0.2164  1133.6634  0.157407 -423.017766 -423.008895 -423.007951 -423.051424  33.754 -1856.469061 -1867.789324 -1878.458232 -1728.078837
89197    gdb_89198               CC1CC2(O)C1NC2=O       2.47768    1.547510    1.226380   4.8289   72.21 -0.2387  0.0236  0.2623  1076.2447  0.147122 -439.090004 -439.081462 -439.080518 -439.122920  32.692 -1753.194885 -1763.832418 -1773.908330 -1630.716423
89198    gdb_89199               CC1CC2(O)C1OC2=N       2.63069    1.538110    1.198560   1.8114   73.35 -0.2656  0.0162  0.2818  1082.8137  0.146931 -439.071476 -439.062935 -439.061991 -439.104517  32.402 -1741.568398 -1752.206558 -1762.282470 -1619.168375
89199    gdb_89200               CC1CC2(O)C1OC2=O       2.58568    1.555390    1.204530   3.0941   68.16 -0.2652 -0.0034  0.2618  1063.0267  0.135047 -458.974201 -458.965879 -458.964935 -459.007047  31.300 -1692.798399 -1702.685431 -1712.168347 -1577.013576
89200    gdb_89201               CC1NC2(C)C1OC2=N       2.53652    1.573350    1.222140   3.3770   76.96 -0.2331  0.0264  0.2595  1098.7601  0.158893 -419.185045 -419.176371 -419.175426 -419.218039  33.142 -1800.563029 -1812.006284 -1822.674564 -1671.395949
89201    gdb_89202               CC1NC2(C)C1OC2=O       2.51730    1.588180    1.231360   4.8970   71.78 -0.2371  0.0090  0.2461  1077.3316  0.146942 -439.089229 -439.080704 -439.079760 -439.122150  32.108 -1752.708566 -1763.356766 -1773.432678 -1630.233241
89202    gdb_89203               CC1OC2(C)C1CC2=O       2.45388    1.544800    1.239780   3.5404   76.02 -0.2296 -0.0276  0.2020  1099.8868  0.157113 -423.021724 -423.012856 -423.011912 -423.055171  33.384 -1858.952742 -1870.274887 -1880.943795 -1730.430114
89203    gdb_89204               CC1OC2(C)C1NC2=N       2.43743    1.616840    1.282240   3.7453   77.71 -0.2308  0.0249  0.2557  1078.3211  0.158563 -419.187547 -419.178794 -419.177849 -419.220546  33.485 -1802.133057 -1813.526738 -1824.195018 -1672.969114
89204    gdb_89205               CC1OC2(C)C1NC2=O       2.42956    1.626400    1.277070   4.1864   72.62 -0.2352  0.0160  0.2512  1061.6611  0.146617 -439.093230 -439.084624 -439.083680 -439.126176  32.430 -1755.219229 -1765.816601 -1775.892513 -1632.759593
89205    gdb_89206               CC1OC2(C)C1OC2=N       2.49072    1.645840    1.270370   2.9053   73.50 -0.2556  0.0115  0.2671  1061.0440  0.146352 -439.070096 -439.061578 -439.060634 -439.102998  32.127 -1740.702436 -1751.355029 -1761.430941 -1618.215189
89206    gdb_89207               CC1OC2(C)C1OC2=O       2.47353    1.661210    1.277590   4.0089   68.39 -0.2570 -0.0061  0.2509  1040.8777  0.134422 -458.973467 -458.965108 -458.964163 -459.006277  31.079 -1692.337807 -1702.201621 -1711.683910 -1576.530394
89207    gdb_89208               CN1CC2(C)C1CC2=O       2.69818    1.381040    1.167710   3.1273   80.72 -0.2159 -0.0184  0.1975  1156.4813  0.169216 -403.130397 -403.121343 -403.120399 -403.164064  33.959 -1914.875089 -1926.969070 -1938.230974 -1779.752948
89208    gdb_89209               CN1CC2(O)C1CC2=O       2.81180    1.384300    1.160300   4.1190   73.69 -0.2204 -0.0268  0.1935  1116.1039  0.145462 -439.050882 -439.042153 -439.041209 -439.084259  32.791 -1728.645478 -1739.165666 -1749.241578 -1606.456298
89209    gdb_89210               NC12CC(O)C1OC2=N       2.57305    1.588860    1.220540   1.1081   69.29 -0.2498  0.0154  0.2651  1042.4940  0.136506 -455.116921 -455.108692 -455.107748 -455.149616  31.662 -1621.481373 -1631.426136 -1640.909052 -1505.241606
89210    gdb_89211               NC12CC(O)C1OC2=O       2.55961    1.596880    1.224690   2.6445   64.22 -0.2504 -0.0033  0.2471  1023.6204  0.124519 -475.020598 -475.012526 -475.011582 -475.053187  30.662 -1573.308763 -1582.463491 -1591.353411 -1463.740044
89211    gdb_89212               OC1CC2(O)C1CC2=O       2.71091    1.418410    1.138790   2.5056   68.56 -0.2438 -0.0256  0.2182  1084.5733  0.133793 -458.942662 -458.934013 -458.933069 -458.976040  32.617 -1673.007392 -1682.689229 -1692.172145 -1557.556404
89212    gdb_89213               OC1CC2(O)C1NC2=N       2.76960    1.503630    1.182050   2.7870   70.02 -0.2445  0.0138  0.2583  1053.9730  0.135818 -455.112497 -455.104196 -455.103252 -455.145123  32.221 -1618.705274 -1628.604856 -1638.087772 -1502.422208
89213    gdb_89214               OC1CC2(O)C1NC2=O       2.49017    1.605030    1.260410   5.3808   65.17 -0.2396  0.0205  0.2601  1013.2438  0.123608 -475.013380 -475.005111 -475.004167 -475.046102  31.361 -1568.779403 -1577.810512 -1586.700432 -1459.294142
89214    gdb_89215               OC1CC2(O)C1OC2=N       2.65418    1.580570    1.217750   1.3575   65.92 -0.2658  0.0055  0.2713  1022.8441  0.123663 -474.995772 -474.987715 -474.986771 -475.028310  30.867 -1557.730224 -1566.894366 -1575.784286 -1448.129502
89215    gdb_89216               OC1CC2(O)C1OC2=O       2.64436    1.560010    1.209180   3.9193   61.28 -0.2664 -0.0036  0.2628  1015.4115  0.111330 -494.893332 -494.885231 -494.884287 -494.926111  30.097 -1505.719141 -1513.967119 -1522.264043 -1403.007213
89216    gdb_89217              CC12CC(O)C3CC1C23       2.93417    1.554280    1.236640   1.3917   81.24 -0.2453  0.0766  0.3218  1082.7534  0.183999 -387.074338 -387.066344 -387.065400 -387.106236  32.729 -2028.301733 -2041.950054 -2053.804954 -1885.692155
89217    gdb_89218              CC12CC(O)C3CC1N23       2.99887    1.589260    1.256850   1.9561   77.43 -0.2294  0.0664  0.2958  1053.7536  0.172344 -403.121124 -403.113188 -403.112244 -403.153065  31.940 -1909.056198 -1921.851734 -1933.113638 -1772.850977
89218    gdb_89219              CC12CC(O)C3CN1C23       3.04030    1.561520    1.253430   2.3295   77.55 -0.2218  0.0704  0.2922  1056.1923  0.172198 -403.113659 -403.105771 -403.104826 -403.145485  31.967 -1904.371843 -1917.197500 -1928.458776 -1768.094459
89219    gdb_89220              CC12CC(O)C3OC1C23       3.10632    1.581090    1.281520   2.5137   73.59 -0.2324  0.0682  0.3005  1028.4910  0.160147 -422.994173 -422.986569 -422.985625 -423.025868  30.905 -1841.664241 -1853.779558 -1864.448466 -1712.042217
89220    gdb_89221              CC1CC2(C)C3CC1C23       2.86159    1.533760    1.217980   0.2351   88.49 -0.2443  0.0896  0.3339  1140.5737  0.207550 -351.149787 -351.141584 -351.140640 -351.181770  33.924 -2211.979893 -2227.274797 -2240.315689 -2056.308715
89221    gdb_89222              CC1CC2(C)C3OC1C23       3.02883    1.556770    1.254930   1.6943   81.14 -0.2202  0.0841  0.3042  1088.7003  0.183178 -387.068363 -387.060304 -387.059360 -387.100369  32.574 -2024.552367 -2038.159900 -2050.014800 -1882.010560
89222    gdb_89223              CC1CC2(O)C3CC1C23       2.90374    1.549220    1.229750   1.1259   80.90 -0.2427  0.0772  0.3199  1088.1980  0.183832 -387.071559 -387.063623 -387.062679 -387.103311  32.845 -2026.557886 -2040.242602 -2052.097502 -1883.856692
89223    gdb_89224              CC1CC2(O)C3OC1C23       3.06998    1.574320    1.267240   0.7503   73.51 -0.2180  0.0679  0.2859  1036.1924  0.159594 -422.988968 -422.981249 -422.980305 -423.020641  31.390 -1838.398057 -1850.441210 -1861.110118 -1708.762228
89224    gdb_89225              CC1OC2(C)C3CC1C23       2.81188    1.683410    1.295200   1.3228   81.68 -0.2204  0.0919  0.3123  1067.0858  0.183194 -387.074814 -387.066813 -387.065869 -387.106685  32.574 -2028.600428 -2042.244356 -2054.099256 -1885.973907
89225    gdb_89226              CC1OC2(C)C3OC1C23       2.95476    1.715090    1.335920   1.9194   74.50 -0.2131  0.0743  0.2874  1015.6361  0.158793 -422.988787 -422.981009 -422.980065 -423.020540  31.147 -1838.284478 -1850.290608 -1860.959516 -1708.698849
89226    gdb_89227              CN1CC2(C)C3C1CN23       3.02620    1.611360    1.272930   1.2571   81.93 -0.2034  0.0849  0.2883  1071.6108  0.183850 -383.222233 -383.214238 -383.213294 -383.254088  32.281 -1960.232067 -1973.879133 -1985.734033 -1817.235316
89227    gdb_89228              OC1CC2(O)C3CC1C23       2.97980    1.571150    1.249890   1.2192   73.76 -0.2439  0.0712  0.3152  1029.9929  0.160338 -422.996275 -422.988577 -422.987633 -423.027898  31.611 -1842.983265 -1855.039596 -1865.708504 -1713.316061
89228    gdb_89229              OC1CC2(O)C3OC1C23       3.14804    1.602440    1.296260   1.7192   66.08 -0.2300  0.0593  0.2893   975.1944  0.136564 -458.914797 -458.907545 -458.906600 -458.946139  29.697 -1655.521854 -1666.080321 -1675.562609 -1538.793258
89229    gdb_89230              CC12CC(O)C3C1CC23       2.86843    1.598760    1.254870   1.4081   82.24 -0.2569  0.0802  0.3371  1072.9943  0.183909 -387.057605 -387.049749 -387.048805 -387.089464  32.283 -2017.801625 -2031.536542 -2043.391442 -1875.167574
89230    gdb_89231              CC12CC(O)C3C1CN23       2.98132    1.620410    1.278390   1.5198   78.62 -0.2239  0.0697  0.2936  1042.7957  0.172132 -403.087237 -403.079407 -403.078463 -403.119159  31.654 -1887.791801 -1900.653852 -1911.915757 -1751.574657
89231    gdb_89232              CC12CC(O)C3C1OC23       2.96496    1.595540    1.256140   2.9532   74.50 -0.2294  0.0689  0.2984  1036.7598  0.159422 -422.969437 -422.961735 -422.960791 -423.001228  31.156 -1826.142179 -1838.195999 -1848.864907 -1696.580396
89232    gdb_89233              CC1CC2(C)C3CC2C13       2.84049    1.565970    1.232430   0.1645   89.39 -0.2766  0.0957  0.3723  1131.1960  0.207426 -351.133570 -351.125458 -351.124514 -351.165600  33.517 -2201.803579 -2217.155587 -2230.196479 -2046.161894
89233    gdb_89234              CC1CC2(C)C3OC2C13       2.93609    1.560980    1.231860   2.0515   81.54 -0.2266  0.0768  0.3034  1095.6827  0.182938 -387.045865 -387.037890 -387.036945 -387.077851  32.421 -2010.434670 -2024.094913 -2035.949185 -1867.880312
89234    gdb_89235              CC1CC2(O)C3CC2C13       2.94753    1.575060    1.249150   1.4011   81.83 -0.2515  0.0778  0.3294  1079.0780  0.183835 -387.061102 -387.053254 -387.052310 -387.092886  32.375 -2019.996024 -2033.735961 -2045.590861 -1877.314910
89235    gdb_89236              CC1CC2(O)C3CC2N13       2.97346    1.637540    1.281250   1.9631   78.47 -0.2271  0.0699  0.2970  1043.0999  0.171903 -403.094489 -403.086730 -403.085786 -403.126180  31.755 -1892.342496 -1905.249101 -1916.511005 -1755.980398
89236    gdb_89237              CC1CC2(O)C3OC2C13       3.01902    1.585220    1.252940   1.6977   73.95 -0.2377  0.0672  0.3049  1041.2882  0.159799 -422.974178 -422.966690 -422.965746 -423.005749  30.764 -1829.117199 -1841.305306 -1851.974214 -1699.417364
89237    gdb_89238              CC1OC2(C)C3CC2C13       2.85573    1.677440    1.295810   1.1660   82.29 -0.2318  0.1004  0.3322  1064.6111  0.183148 -387.062977 -387.055083 -387.054138 -387.094798  32.240 -2021.172604 -2034.883675 -2046.737948 -1878.514707
89238    gdb_89239              CC1OC2(C)C3OC2C13       2.93356    1.675450    1.294260   1.3707   74.65 -0.2340  0.0740  0.3080  1029.5468  0.158578 -422.972148 -422.964398 -422.963454 -423.003920  31.131 -1827.843356 -1839.867056 -1850.535964 -1698.269650
89239    gdb_89240              CN1CC2(C)C3OC2C13       3.04818    1.602800    1.247260   1.8991   78.70 -0.2091  0.0748  0.2839  1063.3686  0.171021 -403.077632 -403.069744 -403.068799 -403.109541  31.667 -1881.764577 -1894.590233 -1905.851510 -1745.539275
89240    gdb_89241              CN1CC2(O)C3NC2C13       3.11380    1.625950    1.272070   1.9017   75.15 -0.2093  0.0732  0.2825  1023.8114  0.161008 -419.129136 -419.121710 -419.120765 -419.160588  30.423 -1765.479629 -1777.706014 -1788.374295 -1635.344930
89241    gdb_89242              CN1CC2(O)C3OC2C13       3.12194    1.629550    1.267540   1.3271   71.13 -0.2144  0.0621  0.2765  1010.0327  0.147846 -439.003986 -438.996562 -438.995618 -439.035478  30.082 -1699.217816 -1710.556904 -1720.632816 -1575.845781
89242    gdb_89243              OC1CC2(O)C3CC2C13       2.98213    1.605900    1.270640   1.7242   74.75 -0.2500  0.0738  0.3237  1021.6661  0.160336 -422.985035 -422.977448 -422.976504 -423.016644  31.125 -1835.930064 -1848.056048 -1858.724956 -1706.254074
89243    gdb_89244              OC1CC2(O)C3NC2C13       3.03826    1.615340    1.278260   1.8167   70.97 -0.2396  0.0702  0.3098   998.2722  0.149400 -439.022032 -439.014801 -439.013857 -439.053386  29.862 -1710.541843 -1722.002040 -1732.077952 -1587.083213
89244    gdb_89245              OC1CC2(O)C3OC2C13       3.04855    1.622160    1.278520   2.1392   66.97 -0.2407  0.0641  0.3048   982.4208  0.136264 -458.897616 -458.890399 -458.889455 -458.928996  29.500 -1644.740622 -1655.321051 -1664.803967 -1528.035871
89245    gdb_89246              CC12CC(O)C1C1CC21       2.39436    1.781780    1.308090   1.2503   81.49 -0.2277  0.0686  0.2963  1058.4444  0.182528 -387.035679 -387.027413 -387.026469 -387.067734  33.768 -2004.042863 -2017.520501 -2029.375401 -1861.531804
89246    gdb_89247              CC12CC(O)C1C1CN21       2.49944    1.778690    1.335090   2.3601   77.87 -0.2176  0.0616  0.2792  1028.5127  0.170846 -403.075484 -403.067356 -403.066412 -403.107419  32.969 -1880.416687 -1893.091742 -1904.353646 -1744.207701
89247    gdb_89248              CC12CC(O)C1C1NC21       2.50919    1.802420    1.346420   3.2527   77.70 -0.2262  0.0665  0.2928  1020.1619  0.171936 -403.083047 -403.075276 -403.074332 -403.114663  32.146 -1885.162538 -1898.061613 -1909.323517 -1748.753376
89248    gdb_89249              CC12CC(O)C1C1OC21       2.56068    1.804810    1.359300   2.8738   73.64 -0.2443  0.0645  0.3087   999.7127  0.158954 -422.966250 -422.958473 -422.957529 -422.997940  31.650 -1824.142308 -1836.149065 -1846.817973 -1694.517146
89249    gdb_89250              CC12CC(O)C1N1CC21       2.46676    1.793930    1.317320   2.9167   77.92 -0.2172  0.0557  0.2730  1034.6801  0.170973 -403.071653 -403.063498 -403.062554 -403.103630  32.908 -1878.012700 -1890.670812 -1901.932716 -1741.830070
89250    gdb_89251              CC1CC2(C)C3CC3C12       2.32336    1.729200    1.269420   0.2473   88.60 -0.2275  0.0832  0.3107  1123.9641  0.206138 -351.109675 -351.101097 -351.100153 -351.142042  35.020 -2186.809252 -2201.868840 -2214.909732 -2031.379037
89251    gdb_89252              CC1CC2(C)C3CN3C12       2.38770    1.740680    1.277930   1.6585   85.03 -0.2172  0.0731  0.2903  1100.4302  0.194540 -367.145855 -367.137358 -367.136413 -367.178221  34.199 -2060.908356 -2075.129592 -2087.576861 -1911.854888
89252    gdb_89253              CC1CC2(C)C3NC3C12       2.40407    1.751310    1.299760   1.6306   85.47 -0.2195  0.0765  0.2960  1090.4129  0.194580 -367.151878 -367.143438 -367.142494 -367.184137  34.248 -2064.687843 -2078.944847 -2091.392743 -1915.567231
89253    gdb_89254              CC1CC2(C)C3OC3C12       2.46495    1.760630    1.318270   1.7385   81.35 -0.2482  0.0736  0.3218  1065.1119  0.181760 -387.037421 -387.029047 -387.028103 -387.069692  33.526 -2005.135984 -2018.545851 -2030.400751 -1862.760466
89254    gdb_89255              CC1CC2(O)C3CC3C12       2.35092    1.753140    1.283160   1.1569   81.24 -0.2315  0.0729  0.3044  1074.5506  0.182262 -387.034258 -387.025879 -387.024935 -387.066468  34.048 -2003.151173 -2016.557902 -2028.412802 -1860.737377
89255    gdb_89256              CC1CC2(O)C3CN3C12       2.41467    1.766720    1.293060   2.4858   77.78 -0.2202  0.0613  0.2816  1050.3405  0.170582 -403.069457 -403.061146 -403.060202 -403.101686  33.239 -1876.634690 -1889.194911 -1900.456815 -1740.610192
89256    gdb_89257              CC1CC2(O)C3NC3C12       2.42811    1.778590    1.314480   1.5906   78.04 -0.2231  0.0659  0.2890  1040.6348  0.170790 -403.075862 -403.067641 -403.066697 -403.107946  33.224 -1880.653886 -1893.270582 -1904.532486 -1744.538398
89257    gdb_89258              CC1CC2(O)C3OC3C12       2.48832    1.789270    1.333700   0.9615   73.97 -0.2454  0.0648  0.3101  1015.1524  0.158038 -422.960783 -422.952656 -422.951712 -422.992836  32.452 -1820.711716 -1832.498845 -1843.167753 -1691.314340
89258    gdb_89259              CC1OC2(C)C3CC3C12       2.36390    1.850430    1.330910   1.6164   81.58 -0.2390  0.0787  0.3177  1059.5562  0.182153 -387.041889 -387.033575 -387.032631 -387.074063  33.506 -2007.939694 -2021.387212 -2033.242112 -1865.503308
89259    gdb_89260              CC1OC2(C)C3CN3C12       2.41955    1.867330    1.339340   0.7457   78.09 -0.2258  0.0627  0.2885  1036.5251  0.170387 -403.076632 -403.068387 -403.067443 -403.108826  32.727 -1881.137068 -1893.738703 -1905.000607 -1745.090606
89260    gdb_89261              CC1OC2(C)C3NC3C12       2.41129    1.880240    1.349620   2.8586   78.54 -0.2262  0.0745  0.3007  1032.7280  0.170383 -403.078283 -403.070071 -403.069127 -403.110382  32.812 -1882.173085 -1894.795428 -1906.057332 -1746.067010
89261    gdb_89262              CC1OC2(C)C3OC3C12       2.47150    1.891150    1.369240   2.7096   74.47 -0.2425  0.0609  0.3034  1007.6453  0.157645 -422.963391 -422.955268 -422.954324 -422.995469  32.038 -1822.348259 -1834.137898 -1844.806807 -1692.966571
89262    gdb_89263              CN1CC2(C)C3OC3C12       2.50066    1.825490    1.350690   1.4887   78.55 -0.2001  0.0639  0.2641  1030.4691  0.170019 -403.072119 -403.063822 -403.062878 -403.104402  32.554 -1878.305119 -1890.874125 -1902.136029 -1742.314507
89263    gdb_89264              CN1CC2(O)C3CC3C12       2.42286    1.801140    1.312110   0.8394   78.37 -0.2002  0.0725  0.2727  1039.4825  0.170448 -403.071323 -403.063037 -403.062093 -403.103575  33.022 -1877.805622 -1890.381530 -1901.643434 -1741.795557
89264    gdb_89265              CN1CC2(O)C3NC3C12       2.50033    1.829150    1.344800   1.0890   75.04 -0.1956  0.0659  0.2615  1005.6723  0.159127 -419.111635 -419.103570 -419.102626 -419.143642  32.141 -1754.497594 -1766.323001 -1776.991909 -1624.711162
89265    gdb_89266              CN1CC2(O)C3OC3C12       2.55791    1.840050    1.362910   1.2469   71.07 -0.2056  0.0609  0.2665   981.4113  0.146340 -438.995651 -438.987671 -438.986727 -439.027634  31.384 -1693.987528 -1704.977721 -1715.053633 -1570.923601
89266    gdb_89267              OC1CC2(O)C3CC3C12       2.44302    1.799320    1.319730   2.0993   74.06 -0.2211  0.0628  0.2840  1008.9891  0.158775 -422.959912 -422.951924 -422.950980 -422.991717  32.675 -1820.165156 -1832.039508 -1842.708416 -1690.612157
89267    gdb_89268              OC1CC2(O)C3CN3C12       2.49160    1.825560    1.334210   3.4507   70.71 -0.2201  0.0494  0.2695   984.3021  0.147007 -438.995101 -438.987145 -438.986200 -439.026931  31.936 -1693.642398 -1704.647651 -1714.722936 -1570.482462
89268    gdb_89269              OC1CC2(O)C3NC3C12       2.52703    1.835880    1.362060   3.2732   70.37 -0.2295  0.0561  0.2857   970.4863  0.148053 -439.006610 -438.999048 -438.998104 -439.038067  31.157 -1700.864400 -1712.116891 -1722.192803 -1577.470402
89269    gdb_89270              OC1CC2(O)C3OC3C12       2.57893    1.838310    1.375550   2.5467   66.35 -0.2469  0.0555  0.3024   949.9705  0.135096 -458.889188 -458.881634 -458.880690 -458.920698  30.642 -1639.451976 -1649.820935 -1659.303851 -1522.828801
89270    gdb_89271               CC12CC(O)C1CC=C2       2.26606    1.800960    1.342580   1.5663   82.78 -0.2407  0.0174  0.2581  1056.8489  0.183417 -387.095550 -387.087249 -387.086305 -387.127938  33.507 -2041.612454 -2055.068130 -2066.923030 -1899.310356
89271    gdb_89272               CC12CC(O)C1OC=N2       2.52207    1.770300    1.310300   1.0772   70.71 -0.2542  0.0098  0.2640  1006.8616  0.148194 -439.090012 -439.082087 -439.081143 -439.122319  30.940 -1753.199905 -1764.224611 -1774.300523 -1630.339291
89272    gdb_89273               CC1CC2(C)C=CCC12       2.22086    1.737620    1.286520   0.1509   89.88 -0.2319  0.0283  0.2601  1126.2458  0.206775 -351.168241 -351.159552 -351.158608 -351.201138  34.910 -2223.559944 -2238.549879 -2251.590771 -2068.462309
89273    gdb_89274               CC1CC2(C)N=COC12       2.46755    1.746170    1.304330   1.5613   78.06 -0.2412  0.0215  0.2627  1058.0741  0.171488 -403.165803 -403.157415 -403.156471 -403.198869  32.356 -1937.092673 -1949.604575 -1960.866479 -1801.593399
89274    gdb_89275               CC1CC2(O)C=CCC12       2.24428    1.778340    1.314800   1.1774   82.58 -0.2429  0.0187  0.2616  1071.1044  0.182811 -387.094167 -387.085614 -387.084670 -387.126887  33.996 -2040.744609 -2054.042152 -2065.897052 -1898.650844
89275    gdb_89276               CC1OC2(C)C=CCC12       2.22086    1.848850    1.331060   1.6982   82.68 -0.2335  0.0155  0.2491  1071.2868  0.182728 -387.099634 -387.091198 -387.090253 -387.132200  33.473 -2044.175201 -2057.546163 -2069.400435 -1901.984799
89276    gdb_89277               CN1CC2(O)C=CCC12       2.42089    1.671110    1.228500   1.2917   80.93 -0.2084  0.0118  0.2203  1092.1842  0.171265 -403.133918 -403.125626 -403.124682 -403.166312  32.836 -1917.084548 -1929.656691 -1940.918595 -1781.163589
89277    gdb_89278               OC1CC2(O)C=CCC12       2.27980    1.847250    1.356290   2.0737   75.55 -0.2500  0.0040  0.2541  1006.6258  0.159940 -423.023278 -423.015328 -423.014384 -423.055268  32.277 -1859.927891 -1871.826089 -1882.494997 -1730.490982
89278    gdb_89279             CC12CC(O)C1C(=N)O2       2.30402    1.799550    1.198470   2.9801   72.93 -0.2644  0.0131  0.2775  1059.3888  0.146993 -439.076081 -439.067721 -439.066777 -439.108827  32.280 -1744.458077 -1755.209816 -1765.285728 -1621.872939
89279    gdb_89280             CC12CC(O)C1C(=O)C2       2.14081    1.774020    1.168180   4.1825   75.80 -0.2332 -0.0154  0.2177  1098.9537  0.157438 -423.019156 -423.010371 -423.009426 -423.052844  33.578 -1857.341299 -1868.715527 -1879.383807 -1728.969900
89280    gdb_89281             CC12CC(O)C1C(=O)N2       2.20880    1.805340    1.176610   5.0270   72.55 -0.2377  0.0293  0.2670  1072.1174  0.146823 -439.091872 -439.083295 -439.082351 -439.124867  32.849 -1754.367072 -1764.982642 -1775.058554 -1631.938183
89281    gdb_89282             CC12CC(O)C1C(=O)O2       2.24673    1.824910    1.193270   3.9097   67.80 -0.2734 -0.0027  0.2707  1046.1860  0.134901 -458.978949 -458.970665 -458.969721 -459.011769  31.388 -1695.777812 -1705.688689 -1715.171605 -1579.976673
89282    gdb_89283             CC1CC2(C)CC(=O)C12       2.12381    1.718310    1.137750   2.9259   82.65 -0.2343 -0.0189  0.2154  1158.0872  0.181043 -387.096240 -387.087203 -387.086259 -387.129943  34.816 -2042.045435 -2055.039264 -2066.894164 -1900.568511
89283    gdb_89284             CC1CC2(C)CC(=O)N12       2.27461    1.778810    1.190350   3.6704   79.17 -0.2331  0.0010  0.2342  1104.1552  0.170056 -403.155148 -403.146413 -403.145468 -403.188193  33.710 -1930.406564 -1942.700721 -1953.961997 -1794.894113
89284    gdb_89285             CC1CC2(C)NC(=O)C12       2.18783    1.762910    1.158840   3.7905   79.27 -0.2385  0.0285  0.2671  1123.9143  0.170619 -403.170154 -403.161365 -403.160421 -403.203264  33.954 -1939.822964 -1952.083235 -1963.345139 -1804.351301
89285    gdb_89286             CC1CC2(C)OC(=N)C12       2.15461    1.815220    1.173410   2.9086   80.30 -0.2546  0.0273  0.2819  1120.2012  0.170396 -403.150176 -403.141448 -403.140504 -403.183299  33.679 -1927.286589 -1939.585138 -1950.847042 -1791.823084
89286    gdb_89287             CC1CC2(C)OC(=O)C12       2.17810    1.821640    1.180350   4.2826   75.06 -0.2653  0.0105  0.2758  1097.4822  0.158428 -423.054709 -423.046148 -423.045204 -423.087741  32.631 -1879.651126 -1891.165916 -1901.834824 -1750.868082
89287    gdb_89288             CC1CC2(O)CC(=O)C12       2.16000    1.743540    1.153670   3.1752   75.33 -0.2368 -0.0218  0.2150  1103.2748  0.157197 -423.020672 -423.011842 -423.010898 -423.054230  33.812 -1858.292602 -1869.638593 -1880.307501 -1729.839628
89288    gdb_89289             CC1OC2(C)CC(=O)C12       2.15550    1.802610    1.177960   2.1492   75.73 -0.2435 -0.0274  0.2161  1099.7616  0.156899 -423.025654 -423.016875 -423.015931 -423.058965  33.413 -1861.418852 -1872.796845 -1883.465753 -1732.810883
89289    gdb_89290             CN1CC2(C)CC(=O)C12       1.99809    1.758800    1.112990   3.3360   80.71 -0.2115 -0.0175  0.1940  1164.4230  0.169206 -403.126932 -403.117945 -403.117001 -403.160490  33.962 -1912.700770 -1924.836794 -1936.098698 -1777.510231
89290    gdb_89291             CN1CC2(C)NC(=O)C12       2.23095    1.815910    1.179910   3.4460   76.83 -0.2100  0.0193  0.2293  1090.9698  0.158907 -419.202049 -419.193363 -419.192419 -419.235054  32.965 -1811.233192 -1822.668916 -1833.337825 -1682.073015
89291    gdb_89292             CN1CC2(C)OC(=N)C12       2.18487    1.726100    1.135150   3.3890   78.22 -0.2198  0.0222  0.2420  1134.6023  0.158322 -419.176783 -419.168101 -419.167157 -419.209891  32.886 -1795.378550 -1806.816784 -1817.485692 -1666.283006
89292    gdb_89293             CN1CC2(C)OC(=O)C12       2.18490    1.736820    1.137160   4.8135   72.82 -0.2250  0.0055  0.2305  1113.8090  0.146367 -439.080611 -439.072092 -439.071147 -439.113627  31.853 -1747.300693 -1757.952658 -1768.027943 -1624.884982
89293    gdb_89294             CN1CC2(O)CC(=O)C12       2.02676    1.789010    1.125110   3.3960   73.57 -0.2161 -0.0209  0.1952  1113.3761  0.145386 -439.050273 -439.041487 -439.040542 -439.083659  32.954 -1728.263325 -1738.747745 -1748.823030 -1606.079793
89294    gdb_89295             OC1CC2(O)CC(=O)C12       2.17913    1.806640    1.189940   4.4611   68.56 -0.2361 -0.0181  0.2180  1042.4866  0.133548 -458.943429 -458.934839 -458.933894 -458.977006  32.586 -1673.488692 -1683.207551 -1692.689840 -1558.162578
89295    gdb_89296              CC12CC(O)C1C(O)C2       2.35732    1.637540    1.168960   3.2105   77.80 -0.2409  0.0555  0.2964  1122.4498  0.182173 -424.200978 -424.192073 -424.191128 -424.234122  35.219 -1971.093620 -1984.169653 -1996.023925 -1829.009895
89296    gdb_89297              CC1CC2(C)CC(C)C12       2.07722    1.615090    1.095510   0.1640   92.52 -0.2536  0.0739  0.3274  1260.3291  0.228626 -352.341493 -352.331759 -352.330815 -352.375717  38.193 -2331.934513 -2348.045807 -2362.272691 -2164.298621
89297    gdb_89298              CC1CC2(C)CC(O)C12       2.17063    1.627690    1.123180   1.6865   84.84 -0.2496  0.0649  0.3145  1193.9973  0.205446 -388.269352 -388.260038 -388.259094 -388.302786  36.835 -2150.332153 -2164.929268 -2177.970160 -1995.315468
89298    gdb_89299              CC1CC2(C)OC(C)C12       2.13823    1.667710    1.127580   1.5784   85.50 -0.2315  0.0758  0.3074  1205.1054  0.204496 -388.273610 -388.264064 -388.263120 -388.307589  36.844 -2153.004087 -2167.455619 -2180.496511 -1998.329393
89299    gdb_89300              CC1CC2(O)CC(C)C12       2.09850    1.645570    1.112410   1.1410   85.16 -0.2417  0.0727  0.3144  1203.2705  0.204925 -388.267177 -388.257692 -388.256748 -388.300932  37.172 -2148.967321 -2163.457132 -2176.498024 -1994.152066
89300    gdb_89301              CC1CC2(O)CC(O)C12       2.23930    1.645010    1.142700   1.8207   78.06 -0.2382  0.0637  0.3018  1137.3934  0.181232 -424.194882 -424.185570 -424.184626 -424.228763  36.029 -1967.268325 -1980.088962 -1991.943862 -1825.647074
89301    gdb_89302              CC1OC2(C)CC(O)C12       2.23106    1.677570    1.153210   0.6967   77.91 -0.2398  0.0611  0.3009  1141.6921  0.181117 -424.200462 -424.191276 -424.190332 -424.233895  35.565 -1970.769826 -1983.669528 -1995.524428 -1828.867450
89302    gdb_89303              CC1OC2(C)CN(C)C12       1.95682    1.833130    1.133150   1.9646   83.40 -0.2094  0.0798  0.2892  1188.6240  0.192369 -404.313011 -404.303548 -404.302604 -404.346730  35.990 -2029.124398 -2042.738833 -2055.186729 -1880.663926
89303    gdb_89304              CN1CC2(O)CC(O)C12       1.98819    1.846160    1.136770   1.5220   75.50 -0.2223  0.0643  0.2866  1125.3158  0.170167 -440.239067 -440.230301 -440.229357 -440.272222  34.193 -1846.390639 -1858.664715 -1869.926619 -1710.691190
89304    gdb_89305              OC1CC2(O)CC(O)C12       2.38004    1.668800    1.186760   3.4617   70.57 -0.2422  0.0524  0.2946  1066.9421  0.158323 -460.126269 -460.117555 -460.116611 -460.159257  34.234 -1787.879818 -1799.297971 -1809.966879 -1658.813139
89305    gdb_89306            CC12CC(C)(C1)C(O)C2       2.58268    1.499170    1.179550   1.2633   85.69 -0.2567  0.0794  0.3361  1167.6783  0.205727 -388.296896 -388.287798 -388.286854 -388.329663  36.691 -2167.616261 -2182.348918 -2195.389810 -2012.181027
89306    gdb_89307            CC12CC(C)(O1)C(O)C2       2.59009    1.595430    1.254980   2.0314   78.10 -0.2405  0.0840  0.3244  1097.5055  0.181963 -424.227676 -424.218988 -424.218043 -424.260167  34.980 -1987.846856 -2001.059058 -2012.913330 -1845.353367
89307    gdb_89308            CC12CC(O)(C1)C(O)C2       2.68273    1.504760    1.195610   2.2224   78.15 -0.2467  0.0684  0.3151  1115.3508  0.182561 -424.224776 -424.216106 -424.215161 -424.257139  35.247 -1986.027079 -1999.250577 -2011.104849 -1843.453270
89308    gdb_89309              CC12CC(O)(C1)CC2O       2.61125    1.517860    1.189250   1.7163   78.11 -0.2465  0.0735  0.3200  1112.8020  0.182271 -424.222559 -424.213765 -424.212821 -424.255056  35.492 -1984.635892 -1997.781578 -2009.636478 -1842.146168
89309    gdb_89310              CC1CC2(C)CC1(C)C2       2.50264    1.481280    1.152950   0.0501   92.65 -0.2776  0.0833  0.3609  1225.5196  0.229438 -352.370191 -352.360933 -352.359989 -352.403016  37.806 -2349.942766 -2366.352754 -2380.579638 -2181.428989
89310    gdb_89311              CC1CC2(C)CC1(C)O2       2.52652    1.551300    1.188250   1.4613   85.22 -0.2354  0.0855  0.3208  1171.5830  0.204965 -388.298607 -388.289402 -388.288458 -388.331537  36.746 -2168.689929 -2183.355442 -2196.396334 -2013.356979
89311    gdb_89312              CC1CC2(C)CC1(O)C2       2.59484    1.487120    1.170590   1.3165   85.17 -0.2515  0.0766  0.3281  1172.1481  0.205956 -388.297707 -388.288729 -388.287785 -388.330301  36.606 -2168.125171 -2182.933129 -2195.974021 -2012.581378
89312    gdb_89313              CC1CC2(O)CC1(C)C2       2.52768    1.500590    1.162840   1.3639   84.99 -0.2483  0.0796  0.3280  1170.0943  0.205943 -388.295996 -388.287020 -388.286076 -388.328578  36.638 -2167.051503 -2181.860716 -2194.901608 -2011.500180
89313    gdb_89314              CC1CC2(O)CC1(O)C2       2.62415    1.505290    1.180450   1.0537   77.60 -0.2465  0.0738  0.3203  1117.2603  0.182406 -424.222592 -424.213900 -424.212956 -424.254928  35.456 -1984.656600 -1997.866292 -2009.721192 -1842.065847
89314    gdb_89315              CC1OC2(C)CC1(C)C2       2.52542    1.569720    1.200410   1.4259   85.80 -0.2317  0.0857  0.3174  1162.9378  0.204902 -388.294952 -388.285797 -388.284853 -388.327790  36.688 -2166.396384 -2181.093272 -2194.134164 -2011.005703
89315    gdb_89316              CC1OC2(C)CC1(O)C2       2.57541    1.585980    1.218680   1.1301   78.45 -0.2372  0.0651  0.3023  1110.8324  0.181451 -424.219428 -424.210582 -424.209637 -424.251982  35.451 -1982.671161 -1995.784217 -2007.638489 -1840.217206
89316    gdb_89317              OC1CC2(O)CC1(O)C2       2.71066    1.523690    1.205840   3.0309   70.61 -0.2423  0.0644  0.3068  1060.8729  0.158980 -460.149330 -460.140939 -460.139995 -460.181447  34.109 -1802.350803 -1813.971642 -1824.640550 -1672.737564
89317    gdb_89318             CC12CC(N)C1(N2)C#N       1.91062    1.790760    1.110500   6.0664   78.11 -0.2499  0.0131  0.2630  1137.5478  0.147894 -398.101860 -398.092929 -398.091985 -398.135198  33.568 -1736.435375 -1746.828806 -1756.904718 -1614.117555
89318    gdb_89319             CC12CC(N)C1(O2)C#N       1.97204    1.805330    1.120470   5.2803   74.66 -0.2474  0.0002  0.2476  1113.7100  0.135113 -417.983883 -417.975105 -417.974161 -418.017091  32.867 -1674.674684 -1684.275572 -1693.758488 -1559.012853
89319    gdb_89320             CC12CC(O)C1(N2)C#C       1.96378    1.764450    1.118050   3.0008   80.33 -0.2389  0.0326  0.2715  1135.0715  0.145516 -401.877472 -401.868347 -401.867403 -401.910893  34.737 -1756.504995 -1766.777317 -1776.853229 -1634.599449
89320    gdb_89321             CC12CC(O)C1(N2)C#N       1.98083    1.756280    1.119550   3.8980   74.60 -0.2765  0.0069  0.2834  1111.2210  0.135570 -417.985728 -417.977094 -417.976150 -418.018851  32.371 -1675.832438 -1685.523687 -1695.006603 -1560.117268
89321    gdb_89322             CC12CC(O)C1(O2)C#C       2.00735    1.771570    1.119800   2.2495   76.59 -0.2444  0.0140  0.2584  1116.3110  0.132917 -421.761205 -421.752325 -421.751381 -421.794445  33.841 -1695.817345 -1705.354854 -1714.837770 -1580.535784
89322    gdb_89323             CC12CC(O)C1(O2)C#N       2.01152    1.782070    1.123690   4.4364   70.94 -0.2725 -0.0082  0.2643  1091.9850  0.122610 -437.864630 -437.856104 -437.855160 -437.897700  31.766 -1612.113292 -1620.983759 -1629.873679 -1503.102428
89323    gdb_89324             CC12CC1(C#C)C(O)C2       1.96656    1.726670    1.188740   1.9413   84.17 -0.2239  0.0423  0.2662  1128.2536  0.156755 -385.832210 -385.822907 -385.821963 -385.865744  35.670 -1876.706854 -1887.756660 -1898.425568 -1748.494843
89324    gdb_89325             CC12CC1(C#N)C(O)C2       1.97414    1.744350    1.200940   5.4891   78.24 -0.2576  0.0217  0.2792  1100.1933  0.146720 -401.940185 -401.931279 -401.930335 -401.973529  33.417 -1795.857967 -1806.267714 -1816.343626 -1673.904103
89325    gdb_89326               CC1CC2(C)CC12C#C       1.89042    1.717740    1.099480   0.8610   91.12 -0.2244  0.0409  0.2653  1211.2071  0.180452 -349.910294 -349.900737 -349.899793 -349.943991  36.946 -2062.038500 -2074.706651 -2086.561551 -1920.813834
89326    gdb_89327               CC1CC2(C)CC12C#N       1.90005    1.726360    1.105960   4.3721   85.13 -0.2597  0.0205  0.2802  1184.6996  0.170486 -366.018582 -366.009443 -366.008499 -366.052069  34.638 -1981.386023 -1993.427293 -2004.689197 -1846.406954
89327    gdb_89328               CC1CC2(C)NC12C#C       1.94019    1.740130    1.103310   1.5006   88.01 -0.2167  0.0318  0.2485  1186.8142  0.169157 -365.951472 -365.942108 -365.941164 -365.984992  36.070 -1939.273894 -1951.173975 -1962.435879 -1804.315533
89328    gdb_89329               CC1CC2(C)NC12C#N       1.95301    1.745970    1.109920   3.6179   82.12 -0.2445  0.0110  0.2555  1160.6715  0.158933 -382.057602 -382.048609 -382.047665 -382.090964  33.903 -1857.267253 -1868.510959 -1879.179867 -1728.587120
89329    gdb_89330               CC1CC2(C)OC12C#C       1.94651    1.775150    1.104050   1.8542   83.84 -0.2369  0.0219  0.2588  1170.1594  0.156147 -385.835516 -385.826216 -385.825272 -385.869051  35.432 -1878.781399 -1889.833087 -1900.501995 -1750.570015
89330    gdb_89331               CC1CC2(C)OC12C#N       1.95449    1.784210    1.109870   4.3004   78.09 -0.2685  0.0000  0.2685  1144.6679  0.145858 -401.940112 -401.931164 -401.930220 -401.973494  33.345 -1795.812159 -1806.195550 -1816.271462 -1673.882140
89331    gdb_89332               CC1CC2(O)CC12C#C       1.89651    1.731750    1.101160   1.0413   84.23 -0.2137  0.0402  0.2539  1168.1416  0.156640 -385.831659 -385.822285 -385.821341 -385.865271  35.924 -1876.361097 -1887.366349 -1898.035257 -1748.198031
89332    gdb_89333               CC1CC2(O)CC12C#N       1.90223    1.744860    1.108160   4.1843   78.38 -0.2429  0.0197  0.2625  1141.3087  0.146698 -401.939771 -401.930878 -401.929934 -401.973073  33.539 -1795.598178 -1806.016083 -1816.091995 -1673.617959
89333    gdb_89334               CC1NC2(C)CC12C#N       1.92318    1.735610    1.114560   3.6458   82.08 -0.2319  0.0174  0.2493  1161.1183  0.158980 -382.055705 -382.046695 -382.045751 -382.089083  34.073 -1856.076868 -1867.309907 -1877.978815 -1727.406775
89334    gdb_89335               CC1OC2(C)CC12C#C       1.98647    1.700740    1.120180   0.7496   83.93 -0.2261  0.0342  0.2603  1165.4593  0.156168 -385.832065 -385.822746 -385.821802 -385.865601  35.560 -1876.615865 -1887.655631 -1898.324539 -1748.405109
89335    gdb_89336               CC1OC2(C)CC12C#N       1.99030    1.713890    1.127060   3.0629   78.23 -0.2548  0.0123  0.2671  1138.6718  0.146061 -401.939041 -401.930121 -401.929177 -401.972388  33.315 -1795.140097 -1805.541058 -1815.616970 -1673.188115
89336    gdb_89337               CN1CC2(C)CC12C#N       1.91489    1.823660    1.144400   4.6487   82.06 -0.2290  0.0087  0.2377  1140.9845  0.158342 -382.046001 -382.036943 -382.035998 -382.079437  33.874 -1849.987521 -1861.190439 -1871.858719 -1721.353823
89337    gdb_89338               CN1CC2(N)CC12C#N       1.92929    1.836270    1.149880   5.6121   78.82 -0.2226  0.0114  0.2340  1114.5717  0.147477 -398.089897 -398.081043 -398.080099 -398.123055  33.506 -1728.928485 -1739.370234 -1749.446146 -1606.497714
89338    gdb_89339               CN1CC2(O)CC12C#C       1.95421    1.790590    1.136840   2.1282   81.13 -0.2071  0.0296  0.2366  1125.2191  0.144355 -401.859243 -401.849802 -401.848858 -401.893336  35.179 -1745.066133 -1755.140163 -1765.216075 -1623.582274
89339    gdb_89340               CN1CC2(O)CC12C#N       1.95160    1.812380    1.145130   4.8304   75.28 -0.2293  0.0079  0.2371  1098.4193  0.134469 -417.965755 -417.956885 -417.955941 -417.999095  32.845 -1663.299201 -1672.842358 -1682.325274 -1547.720201
89340    gdb_89341             NC12CC1(C#N)C(O)C2       2.00774    1.750570    1.194720   6.4849   75.17 -0.2447  0.0245  0.2692  1077.8417  0.135836 -417.984841 -417.976110 -417.975166 -418.017954  33.075 -1675.275838 -1684.906218 -1694.389134 -1559.554393
89341    gdb_89342               OC1CC2(O)CC12C#C       1.95681    1.739250    1.120080   0.8757   77.26 -0.2173  0.0397  0.2570  1112.3606  0.133083 -421.756308 -421.747203 -421.746259 -421.789729  34.655 -1692.744433 -1702.140753 -1711.623669 -1577.576451
89342    gdb_89343               OC1CC2(O)CC12C#N       1.97159    1.733410    1.121190   2.9636   71.55 -0.2465  0.0144  0.2609  1088.5555  0.123302 -437.865675 -437.857120 -437.856175 -437.898725  32.148 -1612.769039 -1621.621308 -1630.510600 -1503.745625
89343    gdb_89344             CC12CC(O)C1(N2)C=O       1.96397    1.716370    1.129850   2.0517   74.28 -0.2484 -0.0313  0.2171  1126.5841  0.146136 -439.060895 -439.051956 -439.051012 -439.094472  33.226 -1734.928726 -1745.317137 -1755.393049 -1612.865047
89344    gdb_89345             CC12CC(O)C1(O2)C=O       1.97896    1.739950    1.128070   3.6481   71.18 -0.2550 -0.0386  0.2164  1113.0247  0.132519 -458.935062 -458.925970 -458.925026 -458.968788  33.101 -1668.238324 -1677.642174 -1687.125090 -1553.005709
89345    gdb_89346             CC12CC1(C=O)C(O)C2       2.08182    1.675320    1.200030   4.0101   77.76 -0.2351 -0.0192  0.2159  1106.1718  0.157278 -423.014156 -423.005022 -423.004078 -423.047698  34.231 -1854.203754 -1865.358981 -1876.027889 -1725.740739
89346    gdb_89347               CC1CC2(C)CC12C=O       2.21545    1.540920    1.102910   2.9472   84.94 -0.2391 -0.0217  0.2173  1193.5584  0.180858 -387.090981 -387.081602 -387.080658 -387.124657  35.474 -2038.745366 -2051.524586 -2063.379486 -1897.251499
89347    gdb_89348               CC1CC2(C)NC12C=O       2.28661    1.568860    1.113880   2.6242   82.06 -0.2310 -0.0323  0.1987  1165.2750  0.169653 -403.133502 -403.124347 -403.123403 -403.166923  34.558 -1916.823504 -1928.854107 -1940.116011 -1781.546997
89348    gdb_89349               CC1CC2(C)OC12C=O       2.24622    1.601040    1.108160   3.6573   77.90 -0.2524 -0.0393  0.2131  1155.7011  0.156194 -423.011845 -423.002593 -423.001649 -423.045609  34.179 -1852.753580 -1863.834762 -1874.503670 -1724.429873
89349    gdb_89350               CC1CC2(O)CC12C=O       2.50905    1.506340    1.154410   2.7336   77.83 -0.2275 -0.0234  0.2040  1120.2915  0.157434 -423.014927 -423.006020 -423.005075 -423.048179  33.997 -1854.687563 -1865.985235 -1876.653516 -1726.042571
89350    gdb_89351               CC1OC2(C)CC12C=O       2.23590    1.571670    1.119330   1.7662   78.13 -0.2431 -0.0279  0.2152  1150.1704  0.156456 -423.012584 -423.003387 -423.002443 -423.046259  34.156 -1853.217310 -1864.333004 -1875.001912 -1724.837753
89351    gdb_89352               CN1CC2(C)CC12C=O       2.21208    1.627380    1.142460   2.9592   81.76 -0.2213 -0.0259  0.1955  1148.7905  0.168929 -403.121717 -403.112454 -403.111510 -403.155300  34.646 -1909.428311 -1921.391142 -1932.653046 -1774.253460
89352    gdb_89353               CN1CC2(O)CC12C=O       2.24794    1.645670    1.155690   2.7481   75.14 -0.2240 -0.0249  0.1991  1100.3749  0.145137 -439.043548 -439.034491 -439.033547 -439.077334  33.542 -1724.043327 -1734.357692 -1744.433604 -1602.110798
89353    gdb_89354               OC1CC2(O)CC12C=O       2.55794    1.532600    1.173770   3.1521   71.05 -0.2319 -0.0253  0.2066  1061.5059  0.133855 -458.940183 -458.931573 -458.930629 -458.973212  32.683 -1671.451798 -1681.158107 -1690.641023 -1555.781809
89354    gdb_89355             CC12CC(C(O)C1)C2=O       2.65348    1.498750    1.233910   2.9300   75.35 -0.2342 -0.0030  0.2312  1078.5989  0.159184 -423.035678 -423.027255 -423.026311 -423.068286  32.680 -1867.709002 -1879.310389 -1889.979297 -1738.659894
89355    gdb_89356             CC12CC(O)C(N1)C2=O       2.63717    1.539730    1.259520   3.7318   71.87 -0.2429 -0.0120  0.2309  1050.7460  0.147575 -439.073815 -439.065501 -439.064556 -439.106382  32.000 -1743.036142 -1753.816746 -1763.892031 -1620.338680
89356    gdb_89357             CC12CC(O)C(O1)C2=O       2.67770    1.555180    1.261820   1.8154   68.23 -0.2512 -0.0223  0.2290  1032.0695  0.134996 -458.957120 -458.949008 -458.948064 -458.989607  31.117 -1682.079918 -1692.098726 -1701.581642 -1566.069819
89357    gdb_89358               CC1CC2(C)CC1C2=O       2.42343    1.536300    1.329470   2.8537   82.19 -0.2276  0.0001  0.2277  1105.1100  0.182700 -387.111539 -387.102832 -387.101888 -387.144425  33.916 -2051.645696 -2064.846602 -2076.701502 -1909.656097
89358    gdb_89359               CC1CC2(C)NC1C2=O       2.46305    1.558280    1.336900   3.3370   78.57 -0.2359 -0.0083  0.2277  1081.8215  0.171161 -403.148614 -403.140022 -403.139078 -403.181404  33.269 -1926.306420 -1938.690311 -1949.952215 -1790.633955
89359    gdb_89360               CC1CC2(C)OC1C2=O       2.48562    1.576760    1.318130   2.5403   75.03 -0.2424 -0.0107  0.2317  1070.4572  0.158261 -423.031243 -423.022650 -423.021706 -423.064168  32.732 -1864.926000 -1876.420710 -1887.089618 -1736.075812
89360    gdb_89361               CC1CC2(O)CC1C2=O       2.43120    1.565550    1.346200   4.1536   74.98 -0.2298 -0.0043  0.2255  1054.7828  0.159104 -423.033173 -423.024787 -423.023842 -423.065701  32.743 -1866.137092 -1877.761697 -1888.429977 -1737.037783
89361    gdb_89362               CC1OC2(C)CC1C2=O       2.35670    1.647830    1.405580   2.3861   75.72 -0.2218 -0.0151  0.2067  1044.4078  0.158133 -423.029977 -423.021490 -423.020546 -423.062644  32.740 -1864.131574 -1875.692799 -1886.361707 -1735.119488
89362    gdb_89363               CN1CC2(C)CC1C2=O       2.66421    1.516870    1.244220   3.2566   79.54 -0.2097 -0.0059  0.2038  1102.1786  0.170632 -403.136005 -403.127377 -403.126433 -403.168813  33.225 -1918.394159 -1930.755459 -1942.017363 -1782.732989
89363    gdb_89364               CN1CC2(O)CC1C2=O       2.68886    1.537710    1.259390   4.4839   72.34 -0.2143 -0.0112  0.2031  1052.7233  0.146990 -439.056363 -439.048082 -439.047138 -439.088750  32.043 -1732.084855 -1742.886167 -1752.962079 -1609.274441
89364    gdb_89365               OC1CC2(O)CC1C2=O       2.46530    1.600800    1.365150   5.2814   68.17 -0.2313 -0.0039  0.2274  1001.2015  0.135478 -458.956202 -458.948093 -458.947149 -458.988488  31.521 -1681.503864 -1691.524556 -1701.007472 -1565.367636
89365    gdb_89366             CC12CC(O)C(C1)C=C2       2.65551    1.622050    1.312480   1.4272   81.89 -0.2341  0.0188  0.2529  1060.9068  0.184172 -387.103034 -387.095059 -387.094115 -387.134789  33.106 -2046.308732 -2059.968975 -2071.823875 -1903.609420
89366    gdb_89367             CC12CC(O)C(O1)C=C2       2.69836    1.711650    1.369630   1.8958   74.33 -0.2388  0.0048  0.2436  1003.1321  0.160258 -423.029662 -423.022029 -423.021085 -423.061244  31.453 -1863.933908 -1876.031027 -1886.699935 -1734.240976
89367    gdb_89368               CC1CC2(C)CC1C=C2       2.81213    1.501020    1.344870   0.1921   89.23 -0.2315  0.0229  0.2544  1109.1200  0.207698 -351.178270 -351.170039 -351.169095 -351.210194  34.313 -2229.853232 -2245.130566 -2258.171458 -2074.145031
89368    gdb_89369               CC1CC2(C)OC1C=C2       2.94808    1.541810    1.375390   1.4677   81.64 -0.2421  0.0133  0.2554  1060.3344  0.183524 -387.103115 -387.095070 -387.094125 -387.134977  32.979 -2046.359560 -2059.975878 -2071.830150 -1903.727392
89369    gdb_89370               CC1CC2(O)CC1C=C2       2.83331    1.528270    1.363020   1.2316   81.72 -0.2369  0.0148  0.2516  1055.2972  0.184240 -387.103754 -387.095862 -387.094918 -387.135367  33.071 -2046.760538 -2060.472865 -2072.327765 -1903.972120
89370    gdb_89371               CC1OC2(C)CC1C=C2       2.75737    1.633980    1.434400   1.2331   82.39 -0.2324  0.0116  0.2440  1039.0912  0.183297 -387.104083 -387.096062 -387.095118 -387.135844  33.056 -2046.966988 -2060.598366 -2072.453267 -1904.271442
89371    gdb_89372               CC1OC2(C)OC1C=C2       2.90415    1.673120    1.463060   1.4062   74.68 -0.2394  0.0023  0.2417   992.5939  0.159020 -423.031564 -423.023709 -423.022765 -423.063297  31.727 -1865.127430 -1877.085242 -1887.754150 -1735.529252
89372    gdb_89373               OC1CC2(O)CC1C=C2       2.91806    1.539790    1.383950   2.3055   74.50 -0.2318  0.0217  0.2536  1001.9854  0.160511 -423.027329 -423.019623 -423.018679 -423.058832  31.950 -1862.469930 -1874.521240 -1885.190148 -1732.727424
89373    gdb_89374              CC12CC(O)CC1(C)N2       2.58267    1.364370    1.069950   1.5785   82.23 -0.2250  0.0772  0.3022  1223.4489  0.194018 -404.349664 -404.340316 -404.339372 -404.382945  36.688 -2052.124485 -2065.811084 -2078.258980 -1903.389164
89374    gdb_89375              CC12CC(O)CC1(C)O2       2.62627    1.377530    1.067070   1.2550   78.27 -0.2467  0.0761  0.3227  1206.7510  0.181005 -424.238259 -424.228897 -424.227952 -424.271695  36.167 -1994.487783 -2007.277044 -2019.131317 -1852.587291
89375    gdb_89376              CC12CC1(C)CC(O)C2       2.51621    1.347700    1.073820   1.2654   85.54 -0.2495  0.0784  0.3279  1243.7568  0.205456 -388.302703 -388.293234 -388.292290 -388.336045  37.400 -2171.260206 -2185.760057 -2198.800949 -2016.185789
89376    gdb_89377              CC12CC1(O)CC(O)C2       2.61842    1.349450    1.089580   2.3911   78.36 -0.2469  0.0748  0.3218  1190.7311  0.181913 -424.226724 -424.217566 -424.216622 -424.259757  36.204 -1987.249467 -2000.166740 -2012.021640 -1845.096088
89377    gdb_89378              CC1CC2(C)CC2(C)C1       2.42614    1.412640    1.121840   0.2303   92.43 -0.2466  0.0813  0.3279  1261.1367  0.228985 -352.375319 -352.365570 -352.364626 -352.408937  38.575 -2353.160633 -2369.262513 -2383.489398 -2185.144470
89378    gdb_89379              CC1CC2(C)CC2(C)O1       2.49199    1.469080    1.154050   1.2737   85.67 -0.2198  0.0825  0.3023  1205.9560  0.204385 -388.300534 -388.290854 -388.289910 -388.334647  37.354 -2169.899139 -2184.266585 -2197.307477 -2015.308532
89379    gdb_89380              CC1CC2(C)CC2(O)C1       2.56455    1.334480    1.074400   1.5165   85.21 -0.2311  0.0699  0.3010  1253.5957  0.205211 -388.298976 -388.289497 -388.288553 -388.332605  37.357 -2168.921480 -2183.415055 -2196.455948 -2014.027159
89380    gdb_89381              CC1CC2(C)OC2(C)C1       2.45675    1.505120    1.168560   1.8146   85.19 -0.2453  0.0846  0.3299  1195.5879  0.204673 -388.313905 -388.304362 -388.303418 -388.347366  37.215 -2178.289562 -2192.742977 -2205.783869 -2023.289819
89381    gdb_89382              CC1CC2(O)CC2(C)O1       2.58311    1.468540    1.166550   1.9793   78.56 -0.2223  0.0761  0.2984  1155.9324  0.180634 -424.223941 -424.214481 -424.213537 -424.258847  36.219 -1985.503109 -1998.230874 -2010.085775 -1844.525055
89382    gdb_89383              CC1CC2(O)CC2(O)C1       2.63639    1.420370    1.165920   2.2268   77.47 -0.2309  0.0661  0.2971  1149.2291  0.181783 -424.223573 -424.214476 -424.213532 -424.256561  36.133 -1985.272186 -1998.227737 -2010.082637 -1843.090569
89383    gdb_89384              CC1OC2(C)CC2(C)O1       2.53679    1.519180    1.183880   1.1838   78.86 -0.2337  0.0842  0.3179  1157.0081  0.180100 -424.229383 -424.220022 -424.219078 -424.262843  35.947 -1988.918013 -2001.707902 -2013.562802 -1847.032581
89384    gdb_89385              OC1CC2(O)CC2(O)C1       2.64153    1.487050    1.221010   3.1210   70.62 -0.2302  0.0655  0.2957  1072.0894  0.158549 -460.151759 -460.143126 -460.142182 -460.184161  34.620 -1803.875022 -1815.344004 -1826.012912 -1674.440623
89385    gdb_89386             CC12CC(O)C(=O)C1N2       2.69268    1.476290    1.218240   2.1325   72.72 -0.2360 -0.0335  0.2025  1077.3710  0.148171 -439.092170 -439.083858 -439.082914 -439.124816  31.991 -1754.554070 -1765.335929 -1775.411841 -1631.906180
89386    gdb_89387             CC12CC(O)C(=O)C1O2       2.96389    1.421020    1.096380   3.3810   68.57 -0.2463 -0.0394  0.2069  1107.6743  0.134528 -458.969603 -458.961223 -458.960279 -459.002656  31.603 -1689.913112 -1699.763749 -1709.246665 -1574.258184
89387    gdb_89388             CC12CC1C(=O)C(O)C2       2.65047    1.444880    1.201510   2.2193   75.92 -0.2322 -0.0205  0.2116  1107.0785  0.159286 -423.048623 -423.040131 -423.039187 -423.081421  32.981 -1875.832106 -1887.390195 -1898.059103 -1746.902225
89388    gdb_89389             CC12CN1C(=O)C(O)C2       2.82374    1.456350    1.149790   3.5267   71.95 -0.2517 -0.0212  0.2305  1099.5121  0.147256 -439.094536 -439.086198 -439.085254 -439.127267  32.132 -1756.038756 -1766.804300 -1776.880212 -1633.444205
89389    gdb_89390               CC1CC2(C)CC2C1=O       2.63264    1.396010    1.138150   3.1659   82.66 -0.2308 -0.0086  0.2222  1181.0732  0.182490 -387.124534 -387.115610 -387.114666 -387.157915  34.466 -2059.800175 -2072.864912 -2084.719812 -1918.121193
89390    gdb_89391               CC1CC2(C)CN2C1=O       2.77439    1.453480    1.113210   3.8126   78.80 -0.2435 -0.0050  0.2385  1159.1429  0.170673 -403.172377 -403.163598 -403.162653 -403.205707  33.534 -1941.217917 -1953.484463 -1964.745739 -1805.884306
89391    gdb_89392               CC1CC2(C)NC2C1=O       2.64540    1.433030    1.175790   3.5743   79.25 -0.2263 -0.0159  0.2104  1143.5202  0.171132 -403.165514 -403.156779 -403.155834 -403.198568  33.669 -1936.911323 -1949.205479 -1960.466755 -1801.404519
89392    gdb_89393               CC1CC2(C)OC2C1=O       2.68840    1.453730    1.184510   3.1964   75.43 -0.2364 -0.0282  0.2081  1120.7282  0.158284 -423.050100 -423.041418 -423.040473 -423.083192  32.986 -1876.758937 -1888.197799 -1898.866079 -1748.013543
89393    gdb_89394               CC1CC2(O)CC2C1=O       2.66489    1.411090    1.149170   3.7841   75.24 -0.2345 -0.0132  0.2213  1126.6582  0.158706 -423.046475 -423.037814 -423.036870 -423.079593  33.389 -1874.484217 -1885.936256 -1896.605164 -1745.755138
89394    gdb_89395               CC1OC2(C)CC2C1=O       2.67277    1.476810    1.180120   2.2896   76.17 -0.2384 -0.0205  0.2179  1119.8966  0.157705 -423.045924 -423.037168 -423.036224 -423.079209  33.314 -1874.138460 -1885.530886 -1896.199794 -1745.514175
89395    gdb_89396               CN1CC2(C)CC2C1=O       2.88400    1.405740    1.102550   3.8165   80.44 -0.2321  0.0317  0.2638  1169.1451  0.171616 -403.192108 -403.183296 -403.182352 -403.225260  33.270 -1953.599297 -1965.845135 -1977.107039 -1818.153989
89396    gdb_89397               CN1CC2(C)CN2C1=O       2.92106    1.476850    1.138410   4.7289   76.73 -0.2416  0.0351  0.2767  1125.0515  0.159749 -419.234906 -419.226197 -419.225253 -419.268063  32.393 -1831.851256 -1843.272547 -1853.941455 -1702.786460
89397    gdb_89398               CN1CC2(C)NC2C1=O       2.95680    1.413020    1.100160   4.2859   77.03 -0.2292  0.0234  0.2525  1151.1086  0.160147 -419.230505 -419.221837 -419.220893 -419.263548  32.518 -1829.089589 -1840.536608 -1851.205516 -1699.953256
89398    gdb_89399               CN1CC2(C)OC2C1=O       3.02176    1.418990    1.098300   4.1875   73.09 -0.2392  0.0096  0.2488  1134.2592  0.147169 -439.113944 -439.105289 -439.104344 -439.147063  31.946 -1768.217451 -1778.784075 -1788.859359 -1645.866373
89399    gdb_89400               CN1CC2(O)CC2C1=O       2.93386    1.416020    1.106810   4.3585   73.18 -0.2354  0.0266  0.2621  1118.4066  0.147822 -439.112914 -439.104376 -439.103431 -439.145806  32.199 -1767.571116 -1778.211159 -1788.286443 -1645.077594
89400    gdb_89401               OC1CC2(O)CC2C1=O       2.68592    1.461360    1.213550   2.6298   68.50 -0.2359 -0.0249  0.2110  1053.3158  0.135499 -458.970409 -458.962175 -458.961231 -459.002970  31.896 -1690.418885 -1700.361137 -1709.844053 -1574.455222
89401    gdb_89402              CC12CC(O)C(O)C1N2       2.82755    1.413770    1.101770   1.8496   73.96 -0.2370  0.0504  0.2874  1145.5081  0.171606 -440.269505 -440.260616 -440.259672 -440.303005  34.181 -1865.490758 -1877.687651 -1888.949555 -1730.007800
89402    gdb_89403              CC12CC(O)C(O)C1O2       2.92884    1.431190    1.221060   3.1263   70.21 -0.2485  0.0767  0.3253  1083.6421  0.159455 -460.163886 -460.155669 -460.154725 -460.196093  32.827 -1811.484824 -1823.214849 -1833.883757 -1681.928060
89403    gdb_89404              CC12CC1C(O)C(O)C2       2.78321    1.402170    1.175170   1.6953   77.51 -0.2535  0.0705  0.3239  1139.1051  0.183239 -424.230621 -424.221867 -424.220923 -424.263341  34.885 -1989.694870 -2002.865656 -2014.720556 -1847.345080
89404    gdb_89405              CC1C(O)CC2(C)CN12       2.69109    1.447360    1.192890   2.4079   81.80 -0.2215  0.0673  0.2888  1155.8102  0.194204 -404.341573 -404.332436 -404.331492 -404.374561  36.024 -2047.047310 -2060.866313 -2073.314209 -1898.128129
89405    gdb_89406                CC1C2CC2(C)CC1O       2.68572    1.379020    1.159760   1.4410   85.33 -0.2522  0.0706  0.3228  1198.4012  0.206000 -388.300998 -388.291743 -388.290799 -388.334072  36.800 -2170.190303 -2184.824441 -2197.865333 -2014.947714
89406    gdb_89407                CC1C2CC2(O)CC1O       2.72553    1.389320    1.168040   2.1767   77.83 -0.2367  0.0663  0.3030  1143.7825  0.182300 -424.223799 -424.214860 -424.213916 -424.256571  35.657 -1985.414003 -1998.468700 -2010.323600 -1843.096844
89407    gdb_89408                CC1C2NC2(C)CC1O       2.74731    1.410980    1.191170   3.3169   81.76 -0.2406  0.0693  0.3099  1161.1661  0.195258 -404.352251 -404.343433 -404.342489 -404.384976  35.280 -2053.747851 -2067.767029 -2080.214925 -1904.663635
89408    gdb_89409                CC1C2OC2(C)CC1O       2.79438    1.426790    1.196970   2.7648   77.79 -0.2537  0.0821  0.3358  1141.2512  0.182307 -424.237374 -424.228555 -424.227611 -424.270176  34.800 -1993.932438 -2007.062436 -2018.917336 -1851.634104
89409    gdb_89410                CC1CC2(C)CC2C1C       2.54083    1.379400    1.053360   0.2759   91.83 -0.2491  0.0756  0.3247  1287.3276  0.229417 -352.368157 -352.358596 -352.357652 -352.401805  38.112 -2348.666413 -2364.886266 -2379.113150 -2180.669076
89410    gdb_89411                CC1CC2(C)CC2C1O       2.64604    1.405090    1.079820   1.4316   85.02 -0.2507  0.0660  0.3167  1226.6108  0.205972 -388.296680 -388.287412 -388.286468 -388.330045  36.751 -2167.480719 -2182.106699 -2195.147591 -2012.420735
89411    gdb_89412                CC1CC2(C)NC2C1O       2.71521    1.418580    1.089640   3.0796   81.41 -0.2398  0.0649  0.3047  1199.7602  0.194982 -404.345798 -404.336831 -404.335887 -404.379050  35.460 -2049.698535 -2063.624215 -2076.072111 -1900.945017
89412    gdb_89413                CC1CC2(C)OC2C1C       2.66139    1.397940    1.066930   1.8101   84.84 -0.2494  0.0783  0.3276  1242.5519  0.205263 -388.301113 -388.291708 -388.290763 -388.334883  36.637 -2170.262467 -2184.802478 -2197.842742 -2015.456624
89413    gdb_89414                CC1CC2(C)OC2C1O       2.76596    1.422830    1.093930   2.6102   77.58 -0.2491  0.0717  0.3209  1181.5135  0.182115 -424.230397 -424.221437 -424.220493 -424.263714  34.940 -1989.554308 -2002.595827 -2014.450727 -1847.579141
89414    gdb_89415                CC1CC2(O)CC2C1C       2.58111    1.388780    1.061160   1.0807   84.44 -0.2493  0.0769  0.3262  1233.7758  0.205800 -388.291175 -388.281930 -388.280986 -388.324474  36.968 -2164.026282 -2178.666695 -2191.707587 -2008.924883
89415    gdb_89416                CC1CC2(O)CC2C1O       2.69154    1.413850    1.087600   1.3155   77.65 -0.2502  0.0648  0.3150  1173.7026  0.182210 -424.219780 -424.210774 -424.209830 -424.252937  35.682 -1982.892044 -1995.904699 -2007.759599 -1840.816477
89416    gdb_89417                CC1OC2(C)CC2C1C       2.62234    1.432690    1.150220   1.2614   85.00 -0.2212  0.0799  0.3011  1203.3484  0.205087 -388.294548 -388.285154 -388.284210 -388.328051  36.873 -2166.142870 -2180.689784 -2193.730676 -2011.169483
89417    gdb_89418                CC1OC2(C)CC2C1O       2.65146    1.486620    1.129870   1.5182   78.15 -0.2357  0.0704  0.3061  1160.0704  0.181221 -424.222341 -424.213029 -424.212085 -424.256022  35.752 -1984.499095 -1997.319731 -2009.174631 -1842.752342
89418    gdb_89419                OC1CC2(O)CC2C1O       2.82586    1.410090    1.191590   1.1656   70.62 -0.2494  0.0532  0.3026  1084.8993  0.159568 -460.151974 -460.143605 -460.142661 -460.184272  33.665 -1804.009936 -1815.644581 -1826.313489 -1674.510277
89419    gdb_89420               CC12CC(O)C=CC1N2       2.62414    1.553370    1.291630   2.5218   80.39 -0.2220 -0.0063  0.2158  1073.7373  0.172550 -403.141676 -403.133396 -403.132452 -403.173843  33.206 -1921.952763 -1934.532436 -1945.794340 -1785.889359
89420    gdb_89421               CC12CC(O)C=CC1O2       2.66256    1.592900    1.317120   2.8872   75.89 -0.2449 -0.0101  0.2348  1044.6132  0.159965 -423.028947 -423.020938 -423.019994 -423.060899  32.187 -1863.485239 -1875.346415 -1886.015323 -1734.024485
89421    gdb_89422               CC12CC1C=CC(O)C2       2.57568    1.514210    1.264320   1.0984   84.21 -0.2290  0.0083  0.2373  1107.5512  0.183535 -387.096215 -387.087678 -387.086734 -387.128628  34.255 -2042.029748 -2055.337331 -2067.192231 -1899.743337
89422    gdb_89423               CC1CC2(C)CC2C=C1       2.53515    1.454940    1.195130   0.3113   91.19 -0.2208  0.0264  0.2472  1184.9317  0.207157 -351.167987 -351.159210 -351.158265 -351.200631  35.461 -2223.400556 -2238.335271 -2251.375535 -2068.144162
89423    gdb_89424               CC1CC2(C)NC2C=C1       2.57168    1.502760    1.240810   1.5637   87.71 -0.2246  0.0181  0.2427  1142.8313  0.195700 -367.213418 -367.204810 -367.203866 -367.245886  34.640 -2103.304746 -2117.456329 -2129.904225 -1954.315285
89424    gdb_89425               CC1CC2(C)OC2C=C1       2.60226    1.535000    1.257540   1.7526   83.53 -0.2364  0.0041  0.2404  1116.1136  0.182810 -387.100254 -387.091674 -387.090730 -387.132776  34.037 -2044.564257 -2057.844857 -2069.699757 -1902.346244
89425    gdb_89426               CC1CC2(O)CC2C=C1       2.70713    1.396050    1.080080   1.2877   84.39 -0.2299  0.0206  0.2505  1195.7035  0.183047 -387.092471 -387.083920 -387.082975 -387.125133  34.403 -2039.680354 -2052.979152 -2064.833425 -1897.550193
89426    gdb_89427               CC1OC2(C)CC2C=C1       2.54734    1.570240    1.244610   0.8619   84.55 -0.2181  0.0188  0.2369  1120.1306  0.182099 -387.088684 -387.079950 -387.079005 -387.121627  34.486 -2037.303977 -2050.487941 -2062.342214 -1895.350146
89427    gdb_89428               OC1CC2(O)CC2C=C1       2.74060    1.411950    1.089470   0.3103   76.90 -0.2372  0.0158  0.2530  1138.5816  0.159415 -423.015757 -423.007417 -423.006473 -423.048268  33.282 -1855.208396 -1866.861865 -1877.530773 -1726.098419
89428    gdb_89429            CC12CC(O)C3C(O1)C23       2.88235    1.699350    1.471010   2.6174   73.14 -0.2343  0.0775  0.3118   970.1358  0.160094 -422.999781 -422.992314 -422.991370 -423.031166  30.918 -1845.183312 -1857.384597 -1868.053505 -1715.366760
89429    gdb_89430            CC12CC3C(C(O)C1)N23       2.84608    1.649610    1.423880   2.0435   77.35 -0.2302  0.0675  0.2977  1005.2069  0.172239 -403.121797 -403.113954 -403.113009 -403.153533  31.912 -1909.478512 -1922.332406 -1933.593682 -1773.144651
89430    gdb_89431            CC12CC3C(C13)C(O)C2       2.75945    1.628800    1.392660   1.3608   81.13 -0.2483  0.0775  0.3258  1034.5584  0.183983 -387.074703 -387.066812 -387.065868 -387.106408  32.658 -2028.530774 -2042.243728 -2054.098628 -1885.800087
89431    gdb_89432            CC12CN3C(C13)C(O)C2       2.81169    1.655340    1.397300   3.0930   77.38 -0.2225  0.0666  0.2892  1012.2333  0.172326 -403.110150 -403.102364 -403.101420 -403.141793  31.807 -1902.169914 -1915.059577 -1926.321481 -1765.777696
89432    gdb_89433              CC1CC2(C)CC3C1C23       2.72511    1.573260    1.336950   0.2750   88.08 -0.2472  0.0892  0.3364  1101.5811  0.207374 -351.148975 -351.140726 -351.139781 -351.181022  34.040 -2211.470355 -2226.736394 -2239.776659 -2055.839338
89433    gdb_89434              CC1CC2(C)CC3C2N13       2.83539    1.598510    1.371940   1.3585   84.55 -0.2306  0.0895  0.3201  1067.1687  0.195514 -367.189128 -367.181004 -367.180060 -367.221081  33.208 -2088.062553 -2102.517850 -2114.965746 -1938.749924
89434    gdb_89435              CC1CC2(C)CN3C1C23       2.77862    1.597130    1.342160   1.8313   84.31 -0.2199  0.0830  0.3029  1078.6297  0.195727 -367.185315 -367.177164 -367.176220 -367.217311  33.201 -2085.669861 -2100.108216 -2112.556112 -1936.384215
89435    gdb_89436              CC1CC2(C)OC3C1C23       2.86507    1.634190    1.406100   1.6159   80.69 -0.2197  0.0872  0.3069  1038.1954  0.183037 -387.071871 -387.063868 -387.062923 -387.103748  32.694 -2026.753669 -2040.396342 -2052.250614 -1884.130913
89436    gdb_89437              CC1CC2(O)CC3C1C23       2.76346    1.593510    1.352970   1.1021   80.61 -0.2417  0.0774  0.3190  1049.7496  0.183707 -387.074199 -387.066193 -387.065249 -387.106048  32.948 -2028.214510 -2041.855300 -2053.710200 -1885.574184
89437    gdb_89438              CC1CC2(O)CC3C2N13       2.87255    1.621040    1.389700   2.0524   77.10 -0.2324  0.0723  0.3048  1015.0340  0.171859 -403.113313 -403.105441 -403.104496 -403.145054  32.096 -1904.154725 -1916.990422 -1928.251698 -1767.824002
89438    gdb_89439              CC1CC2(O)CN3C1C23       2.81389    1.619520    1.358980   2.4777   76.94 -0.2189  0.0691  0.2880  1026.5719  0.171931 -403.109780 -403.101834 -403.100890 -403.141634  32.166 -1901.937736 -1914.726997 -1925.988901 -1765.677922
89439    gdb_89440              CC1OC2(C)CC3C1C23       2.69007    1.706970    1.408840   1.3874   81.42 -0.2321  0.0924  0.3245  1036.7321  0.183078 -387.077203 -387.069199 -387.068255 -387.109059  32.701 -2030.099547 -2043.741592 -2055.596492 -1887.463613
89440    gdb_89441              CC1OC2(C)CN3C1C23       2.73204    1.735790    1.413280   0.7618   77.64 -0.2271  0.0849  0.3120  1014.4594  0.171339 -403.111574 -403.103656 -403.102712 -403.143403  31.896 -1903.063487 -1915.870318 -1927.132222 -1766.787985
89441    gdb_89442              CN1CC2(C)OC3C1C23       3.03582    1.614160    1.304880   2.1693   78.37 -0.1962  0.0835  0.2797  1048.6535  0.170917 -403.098155 -403.090199 -403.089255 -403.130134  31.918 -1894.642944 -1907.425930 -1918.687834 -1758.461568
89442    gdb_89443              OC1CC2(O)CC3C1C23       2.80164    1.647500    1.406980   1.6494   73.73 -0.2434  0.0690  0.3125   984.2721  0.160239 -422.999777 -422.992093 -422.991149 -423.031341  31.612 -1845.180802 -1857.245917 -1867.914825 -1715.476574
89443    gdb_89444              OC1CC2(O)CN3C1C23       2.85281    1.676170    1.412820   3.4747   70.10 -0.2210  0.0577  0.2787   961.5959  0.148462 -439.034431 -439.026825 -439.025881 -439.065968  30.812 -1718.322327 -1729.547208 -1739.623120 -1594.978531
89444    gdb_89445               CC12CC(O)C1C=CC2       2.32844    1.701830    1.234680   1.7027   82.54 -0.2367  0.0141  0.2508  1095.6849  0.183293 -387.096649 -387.088320 -387.087376 -387.129156  33.552 -2042.302087 -2055.740192 -2067.595092 -1900.074662
89445    gdb_89446               CC12CC(O)C1N=CO2       2.57561    1.748720    1.301980   2.2825   70.76 -0.2494  0.0043  0.2536  1007.6337  0.148235 -439.093877 -439.086008 -439.085064 -439.126054  30.832 -1755.625227 -1766.685074 -1776.760986 -1632.683037
89446    gdb_89447               CC1CC2(C)CC=CC12       2.30324    1.672390    1.217990   0.1275   90.25 -0.2327  0.0267  0.2594  1152.0197  0.206615 -351.170263 -351.161589 -351.160645 -351.203001  34.927 -2224.828767 -2239.828115 -2252.869007 -2069.631359
89447    gdb_89448               CC1CC2(C)OC=NC12       2.51784    1.710930    1.280610   1.7214   78.16 -0.2406  0.0211  0.2617  1066.5988  0.171555 -403.167491 -403.159198 -403.158254 -403.200094  32.317 -1938.151908 -1950.723423 -1961.985327 -1802.362098
89448    gdb_89449               CC1CC2(O)CC=CC12       2.34532    1.689620    1.232060   1.2628   83.06 -0.2355  0.0234  0.2589  1104.0088  0.182845 -387.095683 -387.087200 -387.086256 -387.128342  33.904 -2041.695913 -2055.037382 -2066.892282 -1899.563869
89449    gdb_89450               CC1OC2(C)CC=CC12       2.28596    1.811660    1.297170   1.4087   83.14 -0.2383  0.0199  0.2582  1081.3489  0.182562 -387.102121 -387.093677 -387.092733 -387.134684  33.472 -2045.735816 -2059.101758 -2070.956658 -1903.543531
89450    gdb_89451               CN1CC2(O)CC=CC12       2.49744    1.618650    1.229690   1.1401   80.71 -0.2067  0.0198  0.2265  1096.2884  0.170814 -403.128090 -403.119610 -403.118665 -403.160976  33.053 -1913.427426 -1925.881597 -1937.142873 -1777.815201
89451    gdb_89452               OC1CC2(O)CC=CC12       2.36990    1.720180    1.248660   2.3557   75.46 -0.2401  0.0105  0.2506  1047.9256  0.159471 -423.021724 -423.013570 -423.012626 -423.054185  32.562 -1858.952742 -1870.722928 -1881.391836 -1729.811390
89452    gdb_89453              CC12CC(O)C1(C)CO2       2.25141    1.501490    1.370100   1.7000   77.77 -0.2413  0.0582  0.2995  1100.2319  0.180315 -424.201675 -424.192174 -424.191230 -424.235619  36.129 -1971.530994 -1984.233031 -1996.087931 -1829.949276
89453    gdb_89454              CC12CC(O)C1(O)CO2       2.32352    1.557640    1.398030   2.2583   70.90 -0.2396  0.0550  0.2946  1044.2561  0.157178 -460.131865 -460.122789 -460.121845 -460.165558  34.312 -1791.391358 -1802.582353 -1813.251261 -1662.767073
89454    gdb_89455              CC12CCC1(C)C(O)C2       2.10264    1.569200    1.412260   1.1948   85.23 -0.2420  0.0774  0.3194  1121.5601  0.204393 -388.275544 -388.265945 -388.265000 -388.309403  37.542 -2154.217689 -2168.635963 -2181.676228 -1999.467695
89455    gdb_89456              CC12CCC1(O)C(O)C2       2.17326    1.608240    1.426760   2.4427   78.04 -0.2264  0.0657  0.2922  1072.1485  0.181081 -424.207542 -424.198240 -424.197296 -424.241289  36.051 -1975.212589 -1988.039501 -1999.894401 -1833.507252
89456    gdb_89457                CC12CCC1(O)CC2O       2.15044    1.579910    1.425070   2.0931   77.80 -0.2472  0.0684  0.3156  1075.8778  0.180801 -424.202474 -424.193064 -424.192120 -424.236225  36.446 -1972.032374 -1984.791514 -1996.646414 -1830.329546
89457    gdb_89458              CC12COC1(C)C(O)C2       2.16645    1.575630    1.405020   2.1434   78.14 -0.2392  0.0666  0.3058  1088.2859  0.180262 -424.202278 -424.192752 -424.191807 -424.236202  36.137 -1971.909382 -1984.595731 -1996.450004 -1830.315114
89458    gdb_89459                CC12OCC1(O)CC2O       2.21004    1.571860    1.404780   2.9035   70.80 -0.2355  0.0528  0.2883  1048.0466  0.156588 -460.126325 -460.116971 -460.116027 -460.160277  35.065 -1787.914958 -1798.931506 -1809.600414 -1659.453198
89459    gdb_89460                CC1CC2(C)CCC12C       2.10854    1.466180    1.365310   0.1600   92.28 -0.2487  0.0794  0.3281  1196.2458  0.227972 -352.350525 -352.340647 -352.339703 -352.384473  38.802 -2337.602174 -2353.623107 -2367.849991 -2169.793090
89460    gdb_89461                CC1CC2(C)CCC12O       2.16450    1.478390    1.386050   1.1793   85.18 -0.2399  0.0769  0.3168  1149.8918  0.204042 -388.278023 -388.268176 -388.267232 -388.312227  37.893 -2155.773284 -2170.035936 -2183.076828 -2001.239780
89461    gdb_89462                CC1CC2(C)COC12C       2.19032    1.537170    1.390430   1.6667   85.16 -0.2359  0.0778  0.3137  1140.0931  0.204110 -388.279096 -388.269407 -388.268462 -388.312983  37.176 -2156.446601 -2170.808400 -2183.848664 -2001.714177
89462    gdb_89463                CC1CC2(C)OCC12C       2.18339    1.509880    1.378120   1.7705   85.06 -0.2343  0.0787  0.3131  1147.8607  0.204026 -388.277188 -388.267493 -388.266549 -388.311284  37.221 -2155.249314 -2169.607347 -2182.648239 -2000.648039
89463    gdb_89464                CC1CC2(C)OCC12O       2.24656    1.514420    1.399770   2.3538   78.03 -0.2364  0.0641  0.3005  1102.2089  0.180021 -424.202688 -424.192971 -424.192027 -424.237160  36.324 -1972.166661 -1984.733156 -1996.588056 -1830.916267
89464    gdb_89465                CC1CC2(O)CCC12C       2.14326    1.487810    1.387700   1.1239   85.17 -0.2410  0.0810  0.3220  1145.0744  0.204128 -388.277362 -388.267582 -388.266638 -388.311372  37.845 -2155.358501 -2169.663196 -2182.704088 -2000.703260
89465    gdb_89466                CC1CC2(O)CCC12O       2.19607    1.500630    1.393350   2.0996   78.15 -0.2337  0.0760  0.3097  1103.6568  0.180178 -424.200848 -424.191144 -424.190199 -424.234921  36.901 -1971.012044 -1983.586697 -1995.440969 -1829.511275
89466    gdb_89467                CC1CC2(O)COC12C       2.21069    1.561250    1.402060   2.2760   77.96 -0.2372  0.0641  0.3013  1091.8833  0.180432 -424.204892 -424.195432 -424.194488 -424.238670  36.052 -1973.549690 -1986.277456 -1998.132356 -1831.863806
89467    gdb_89468                CC1OC2(C)CCC12C       2.07014    1.567780    1.438310   1.5724   85.22 -0.2325  0.0809  0.3134  1135.2528  0.203950 -388.282232 -388.272579 -388.271635 -388.316059  37.342 -2158.414469 -2172.798858 -2185.839750 -2003.644395
89468    gdb_89469                CC1OC2(C)CCC12O       2.11204    1.584180    1.457090   2.1655   78.22 -0.2339  0.0658  0.2997  1089.4562  0.180420 -424.209052 -424.199691 -424.198747 -424.242586  36.127 -1976.160128 -1988.950016 -2000.804916 -1834.321131
89469    gdb_89470                CC1OC2(C)COC12C       2.15162    1.635830    1.448970   1.5116   78.28 -0.2377  0.0695  0.3071  1084.9539  0.180006 -424.208516 -424.199077 -424.198133 -424.242074  35.755 -1975.823783 -1988.564726 -2000.419626 -1833.999847
89470    gdb_89471                CN1CC2(C)OCC12C       2.31327    1.516010    1.393500   2.2306   82.40 -0.2036  0.0737  0.2773  1115.8344  0.192080 -404.310049 -404.300470 -404.299525 -404.343744  36.455 -2027.265716 -2040.807360 -2053.254629 -1878.790184
89471    gdb_89472                OC1CC2(O)CCC12O       2.21668    1.516920    1.412740   2.4026   70.66 -0.2373  0.0618  0.2991  1050.6543  0.156764 -460.126389 -460.117015 -460.116071 -460.160050  35.623 -1787.955119 -1798.959116 -1809.628024 -1659.310754
89472    gdb_89473              CC12CC(O)C(CO1)C2       2.79540    1.510550    1.349380   1.1605   76.89 -0.2414  0.0695  0.3110  1059.8022  0.184037 -424.244174 -424.236053 -424.235109 -424.276293  33.047 -1998.199499 -2011.767499 -2023.622399 -1855.472577
89473    gdb_89474              CC12CC(O)C(CO1)O2       2.97173    1.557900    1.385420   2.1567   69.77 -0.2471  0.0671  0.3142  1008.3012  0.160061 -460.176088 -460.168144 -460.167199 -460.208111  31.577 -1819.141688 -1831.043024 -1841.711305 -1689.469464
89474    gdb_89475              CC12CCC(C1)C(O)C2       2.46042    1.591380    1.260260   1.2917   84.08 -0.2565  0.0771  0.3337  1119.5162  0.208147 -388.321525 -388.313175 -388.312231 -388.353750  34.448 -2183.071181 -2198.273214 -2211.314106 -2027.295836
89475    gdb_89476              CC12CCC(O1)C(O)C2       2.49729    1.684430    1.316910   1.9067   76.57 -0.2461  0.0714  0.3175  1059.3210  0.184543 -424.252482 -424.244503 -424.243559 -424.284495  32.703 -2003.412844 -2017.069950 -2028.924850 -1860.619406
89476    gdb_89477              CC12COC(C1)C(O)C2       2.57097    1.607680    1.286320   2.1929   77.04 -0.2401  0.0735  0.3136  1071.6353  0.184035 -424.241756 -424.233593 -424.232649 -424.273865  33.034 -1996.682182 -2010.223826 -2022.078727 -1853.948985
89477    gdb_89478              CC12COC(O1)C(O)C2       2.64097    1.671620    1.323080   1.1598   69.76 -0.2451  0.0723  0.3174  1022.9823  0.160089 -460.174312 -460.166383 -460.165439 -460.206348  31.465 -1818.027232 -1829.937981 -1840.606889 -1688.363165
89478    gdb_89479                CC1CC2(C)CC1CO2       2.75523    1.490190    1.324460   1.5307   84.46 -0.2330  0.0796  0.3126  1116.6819  0.207543 -388.318729 -388.310354 -388.309410 -388.350999  34.260 -2181.316665 -2196.503011 -2209.543903 -2025.569559
89479    gdb_89480                CC1CC2(C)CCC1C2       2.61050    1.464620    1.283210   0.1056   91.16 -0.2776  0.0760  0.3536  1169.8443  0.231793 -352.394415 -352.385808 -352.384863 -352.426892  35.631 -2365.143544 -2381.962041 -2396.188297 -2196.411394
89480    gdb_89481                CC1CC2(C)CCC1O2       2.72271    1.507250    1.310290   1.3215   83.79 -0.2467  0.0777  0.3244  1120.6384  0.207783 -388.324007 -388.315578 -388.314634 -388.356489  34.260 -2184.628658 -2199.781118 -2212.822010 -2029.014583
89481    gdb_89482                CC1CC2(C)COC1C2       2.74416    1.500670    1.330470   1.6026   84.19 -0.2359  0.0785  0.3144  1111.8929  0.207651 -388.317457 -388.309085 -388.308140 -388.349691  34.158 -2180.518474 -2195.706702 -2208.746966 -2024.748777
89482    gdb_89483                CC1CC2(C)COC1O2       2.87601    1.545210    1.357560   1.7608   76.69 -0.2490  0.0813  0.3303  1063.4133  0.183894 -424.251051 -424.242908 -424.241964 -424.283207  32.590 -2002.514878 -2016.069073 -2027.923973 -1859.811174
89483    gdb_89484                CC1CC2(C)OCC1O2       2.89548    1.530970    1.354830   1.5654   76.88 -0.2462  0.0841  0.3303  1067.1751  0.183632 -424.251571 -424.243381 -424.242436 -424.283859  32.755 -2002.841183 -2016.365885 -2028.220157 -1860.220310
89484    gdb_89485                CC1CC2(O)CCC1C2       2.64780    1.479400    1.297320   1.3118   83.62 -0.2500  0.0763  0.3263  1117.3832  0.208211 -388.319794 -388.311434 -388.310490 -388.352053  34.539 -2181.984962 -2197.180720 -2210.221612 -2026.230954
89485    gdb_89486                CC1CC2(O)COC1C2       2.75765    1.528280    1.348350   1.0320   76.82 -0.2424  0.0653  0.3077  1058.5156  0.184007 -424.241254 -424.233161 -424.232217 -424.273251  33.024 -1996.367173 -2009.952743 -2021.807643 -1853.563695
89486    gdb_89487                CC1OC2(C)CC1CO2       2.70129    1.630280    1.420220   2.1210   77.44 -0.2407  0.0877  0.3284  1042.9283  0.183611 -424.252218 -424.244137 -424.243193 -424.284279  32.687 -2003.247181 -2016.840281 -2028.695181 -1860.483864
89487    gdb_89488                CC1OC2(C)CCC1C2       2.57281    1.590700    1.370530   1.3516   84.55 -0.2310  0.0817  0.3127  1097.2091  0.207407 -388.323233 -388.314838 -388.313894 -388.355490  34.391 -2184.142966 -2199.316761 -2212.357653 -2028.387702
89488    gdb_89489                CC1OC2(C)CCC1O2       2.69598    1.633180    1.396560   1.4214   76.99 -0.2427  0.0855  0.3282  1049.9446  0.183555 -424.256169 -424.248000 -424.247056 -424.288334  32.860 -2005.726469 -2019.264349 -2031.119249 -1863.028413
89489    gdb_89490                CC1OC2(C)COC1C2       2.69911    1.627070    1.417080   1.3012   77.60 -0.2366  0.0876  0.3242  1042.2722  0.183365 -424.243825 -424.235684 -424.234740 -424.275853  32.852 -1997.980498 -2011.535948 -2023.390848 -1855.196473
89490    gdb_89491                OC1CC2(O)CCC1C2       2.72078    1.500260    1.325330   1.4917   76.56 -0.2457  0.0704  0.3160  1058.4886  0.184777 -424.245993 -424.237907 -424.236963 -424.277999  33.297 -1999.340938 -2012.930900 -2024.785800 -1856.543107
89491    gdb_89492                OC1CC2(O)COC1C2       2.82051    1.541400    1.361370   2.6461   69.87 -0.2402  0.0584  0.2986  1008.5022  0.160246 -460.161462 -460.153533 -460.152589 -460.193435  31.913 -1809.963742 -1821.874490 -1832.543398 -1680.260142
89492    gdb_89493               CC12CC(O)C=C1CO2       2.93711    1.468870    1.229910   1.5246   76.99 -0.2459 -0.0089  0.2370  1069.7370  0.159037 -422.992568 -422.984276 -422.983332 -423.025008  32.589 -1840.657089 -1852.340680 -1863.009588 -1711.502560
89493    gdb_89494               CC12CCC1=CC(O)C2       2.84372    1.432690    1.212330   2.1312   84.62 -0.2355  0.0077  0.2432  1120.6424  0.182974 -387.076338 -387.067773 -387.066829 -387.109000  34.168 -2029.556751 -2042.846764 -2054.701664 -1887.426590
89494    gdb_89495               CC1CC2(C)CCC2=C1       2.89012    1.316520    1.120170   0.3543   92.67 -0.2200  0.0229  0.2429  1231.7541  0.206240 -351.151095 -351.142269 -351.141325 -351.183958  35.437 -2212.800674 -2227.704641 -2240.745533 -2057.681705
89495    gdb_89496               CC1CC2(C)COC2=N1       2.97635    1.406420    1.167650   3.6065   79.72 -0.2439  0.0177  0.2617  1139.2900  0.171455 -403.136082 -403.127751 -403.126807 -403.168522  32.657 -1918.442478 -1930.990148 -1942.252052 -1782.550384
89496    gdb_89497               CC1CC2(C)OCC2=C1       3.01319    1.334420    1.133940   1.4590   85.01 -0.2336  0.0066  0.2402  1183.6430  0.182251 -387.068686 -387.060092 -387.059148 -387.101391  33.920 -2024.755052 -2038.026868 -2049.881768 -1882.651874
89497    gdb_89498               CC1CC2(O)CCC2=C1       2.95323    1.332150    1.128520   1.3945   85.65 -0.2307  0.0081  0.2388  1186.4029  0.182310 -387.076027 -387.067295 -387.066351 -387.108952  34.491 -2029.361596 -2042.546815 -2054.401715 -1887.396470
89498    gdb_89499               CC1CC2(O)CNC2=N1       3.03401    1.407730    1.169370   2.2138   77.32 -0.2273  0.0123  0.2396  1115.5359  0.160175 -419.184769 -419.176528 -419.175584 -419.217146  32.520 -1800.389837 -1812.104802 -1822.773710 -1670.835584
89499    gdb_89500               CC1CC2(O)COC2=N1       3.04270    1.424910    1.175330   2.4439   72.90 -0.2465 -0.0003  0.2461  1094.4477  0.147544 -439.057697 -439.049578 -439.048634 -439.090017  31.620 -1732.921952 -1743.824921 -1753.900833 -1610.069495
89500    gdb_89501               CC1OC2(C)CCC2=C1       2.85526    1.442160    1.209000   1.2034   85.73 -0.2244  0.0097  0.2341  1143.5011  0.181933 -387.076545 -387.067914 -387.066970 -387.109332  34.107 -2029.686646 -2042.935243 -2054.790143 -1887.634923
89501    gdb_89502               OC1CC2(O)CCC2=C1       3.03096    1.333720    1.140370   0.3635   78.27 -0.2356  0.0114  0.2470  1129.3457  0.159006 -422.999414 -422.991022 -422.990078 -423.032050  33.143 -1844.953016 -1856.573855 -1867.242763 -1715.921478
89502    gdb_89503               CC12CC(O)C1=CCC2       2.70868    1.447400    1.196810   1.6950   84.89 -0.2321 -0.0011  0.2310  1132.2955  0.182412 -387.072229 -387.063351 -387.062406 -387.105443  34.485 -2026.978317 -2040.071920 -2051.926192 -1885.194541
89503    gdb_89504               CC12CC(O)C1=CCO2       2.84442    1.522350    1.240960   1.8349   78.40 -0.2276 -0.0034  0.2242  1065.9177  0.158589 -422.993292 -422.984952 -422.984007 -423.025699  32.687 -1841.111406 -1852.764876 -1863.433156 -1711.936168
89504    gdb_89505               CC1CC2(C)CCC=C12       2.45169    1.520420    1.149440   0.3917   92.20 -0.2193  0.0249  0.2443  1199.5557  0.206267 -351.153000 -351.144104 -351.143160 -351.185931  35.437 -2213.996079 -2228.856120 -2241.897012 -2058.919780
89505    gdb_89506               CC1CC2(C)OCC=C12       2.56786    1.562980    1.173610   1.4643   85.22 -0.2237  0.0105  0.2341  1144.1319  0.182074 -387.073499 -387.064816 -387.063872 -387.106306  33.985 -2027.775253 -2040.991220 -2052.846120 -1885.736081
89506    gdb_89507               CC1CC2(O)CCC=C12       2.52327    1.527530    1.157860   1.5297   85.32 -0.2278  0.0176  0.2455  1156.3827  0.182496 -387.078326 -387.069616 -387.068672 -387.111228  34.347 -2030.804239 -2044.003263 -2055.858163 -1888.824680
89507    gdb_89508               CC1OC2(C)CCC=C12       2.47169    1.618440    1.202600   1.3019   84.68 -0.2326  0.0088  0.2415  1132.7770  0.182090 -387.075537 -387.066841 -387.065896 -387.108347  34.067 -2029.054117 -2042.261926 -2054.116199 -1887.016827
89508    gdb_89509               CN1CC2(O)CCN=C12       2.60111    1.638310    1.208560   1.4057   77.71 -0.2178  0.0136  0.2315  1082.8835  0.159657 -419.177686 -419.169060 -419.168116 -419.210709  32.518 -1795.945191 -1807.418565 -1818.087473 -1666.796308
89509    gdb_89510               OC1CC2(O)CCC=C12       2.54800    1.547880    1.163650   1.9459   78.47 -0.2277  0.0123  0.2400  1103.6038  0.158960 -423.001057 -422.992592 -422.991647 -423.033791  33.150 -1845.984013 -1857.559044 -1868.227325 -1717.013971
89510    gdb_89511                CC12CC(O)C1CCC2       2.17434    1.673260    1.234670   1.5929   83.88 -0.2512  0.0616  0.3128  1138.3968  0.207108 -388.302477 -388.293740 -388.292795 -388.335370  35.252 -2171.118389 -2186.077576 -2199.117841 -2015.762221
89511    gdb_89512                CC12CC(O)C1CCO2       2.32413    1.675000    1.266280   0.4602   76.91 -0.2452  0.0566  0.3018  1085.8232  0.182833 -424.227701 -424.219104 -424.218160 -424.260691  33.874 -1987.862543 -2001.131849 -2012.986749 -1845.682182
89512    gdb_89513                CC12CC(O)C1COC2       2.32660    1.751940    1.330170   2.3516   76.93 -0.2496  0.0738  0.3234  1055.6661  0.183997 -424.224870 -424.216712 -424.215768 -424.257218  32.856 -1986.086065 -1999.630847 -2011.485747 -1843.502843
89513    gdb_89514                CC12CC(O)C1OCC2       2.29570    1.732820    1.295580   2.5544   77.43 -0.2367  0.0683  0.3050  1074.4282  0.183042 -424.221240 -424.212674 -424.211730 -424.254143  33.673 -1983.808208 -1997.096966 -2008.951866 -1841.573253
89514    gdb_89515                CC12CC(O)C1OCO2       2.44952    1.749130    1.330130   2.5402   70.35 -0.2479  0.0608  0.3087  1022.0579  0.158976 -460.149870 -460.141550 -460.140606 -460.182545  32.174 -1802.689657 -1814.355050 -1825.023958 -1673.426568
89515    gdb_89516                CC1CC2(C)CCCC12       2.25144    1.549670    1.135710   0.0781   91.81 -0.2693  0.0791  0.3484  1233.4020  0.230383 -352.373046 -352.363915 -352.362971 -352.406474  36.592 -2351.734305 -2368.223986 -2382.450870 -2183.598916
89516    gdb_89517                CC1CC2(C)CCOC12       2.24596    1.695120    1.246370   1.4282   84.53 -0.2372  0.0798  0.3170  1139.3195  0.206674 -388.299833 -388.290989 -388.290045 -388.332890  34.911 -2169.459255 -2184.351299 -2197.392191 -2014.205999
89517    gdb_89518                CC1CC2(C)COCC12       2.23124    1.695110    1.257830   1.5007   84.50 -0.2470  0.0800  0.3271  1134.8860  0.207013 -388.296979 -388.288272 -388.287328 -388.329973  34.612 -2167.668345 -2182.646357 -2195.687249 -2012.375555
89518    gdb_89519                CC1CC2(C)OCCC12       2.29093    1.650370    1.248720   1.3618   84.36 -0.2393  0.0746  0.3139  1140.9060  0.206597 -388.302280 -388.293524 -388.292580 -388.335181  34.975 -2170.994770 -2185.942034 -2198.982926 -2015.643622
89519    gdb_89520                CC1CC2(C)OCOC12       2.40367    1.697090    1.276150   1.3223   77.33 -0.2481  0.0777  0.3258  1088.1523  0.182509 -424.228968 -424.220319 -424.219375 -424.261981  33.447 -1988.657597 -2001.894272 -2013.749172 -1846.491668
89520    gdb_89521                CC1CC2(O)CCCC12       2.17644    1.668300    1.236040   1.2025   84.18 -0.2470  0.0779  0.3248  1142.8284  0.206817 -388.302490 -388.293705 -388.292761 -388.335399  35.443 -2171.126547 -2186.055613 -2199.096505 -2015.780419
89521    gdb_89522                CC1CC2(O)CCOC12       2.27645    1.716240    1.264180   2.3512   77.26 -0.2384  0.0714  0.3098  1089.2229  0.182755 -424.224218 -424.215537 -424.214593 -424.257198  33.948 -1985.676929 -1998.893524 -2010.748424 -1843.490293
89522    gdb_89523                CC1CC2(O)COCC12       2.25372    1.733730    1.287960   1.2153   77.17 -0.2462  0.0672  0.3134  1078.2002  0.183100 -424.221569 -424.213021 -424.212077 -424.254473  33.677 -1984.014658 -1997.314711 -2009.169611 -1841.780331
89523    gdb_89524                CC1OC2(C)CCCC12       2.16231    1.766260    1.281830   1.5118   84.56 -0.2373  0.0816  0.3190  1127.4736  0.206606 -388.309999 -388.301236 -388.300291 -388.342715  35.060 -2175.838512 -2190.781384 -2203.821648 -2020.371275
89524    gdb_89525                CC1OC2(C)CCOC12       2.26076    1.809890    1.307370   0.9266   77.60 -0.2408  0.0848  0.3256  1076.2714  0.182658 -424.231505 -424.222897 -424.221953 -424.264234  33.511 -1990.249588 -2003.511990 -2015.366890 -1847.905446
89525    gdb_89526                CC1OC2(C)COCC12       2.24207    1.821550    1.327400   2.1035   77.57 -0.2432  0.0840  0.3272  1068.2035  0.182782 -424.228765 -424.220271 -424.219327 -424.261372  33.276 -1988.530213 -2001.864152 -2013.719052 -1846.109515
89526    gdb_89527                CN1CC2(C)OCCC12       2.35393    1.631690    1.239820   1.4615   82.55 -0.2102  0.0858  0.2960  1132.5902  0.194380 -404.340231 -404.331415 -404.330471 -404.373310  34.258 -2046.205193 -2060.225626 -2072.673522 -1897.343115
89527    gdb_89528                CN1CC2(O)COCC12       2.50929    1.566630    1.188020   0.9350   75.25 -0.2188  0.0745  0.2934  1108.7587  0.171303 -440.256037 -440.247595 -440.246651 -440.288772  32.697 -1857.039467 -1869.516856 -1880.778760 -1721.076464
89528    gdb_89529                OC1CC2(O)CCCC12       2.20793    1.695150    1.254130   2.3224   76.70 -0.2535  0.0585  0.3119  1087.0492  0.183265 -424.228234 -424.219689 -424.218745 -424.261068  34.246 -1988.197006 -2001.498941 -2013.353841 -1845.918752
89529    gdb_89530                OC1CC2(O)CCOC12       2.31916    1.766350    1.319300   3.3068   70.22 -0.2380  0.0607  0.2987  1022.1610  0.159285 -460.145924 -460.137581 -460.136637 -460.178687  32.633 -1800.213507 -1811.864467 -1822.533375 -1671.005639
89530    gdb_89531                OC1CC2(O)COCC12       2.33772    1.793930    1.354760   2.0621   69.77 -0.2514  0.0582  0.3095  1002.8645  0.160122 -460.149573 -460.141596 -460.140652 -460.181749  31.895 -1802.503287 -1814.383915 -1825.052823 -1672.927071
89531    gdb_89532              CC1CC2(C1)C1CC2C1       4.20179    1.090590    1.000470   0.1877   90.61 -0.2736  0.0899  0.3634  1305.3329  0.207221 -351.099417 -351.091306 -351.090362 -351.131905  33.235 -2180.372264 -2195.724900 -2208.765792 -2025.017979
89532    gdb_89533              CC1CC2(C1)C1CC2O1       4.36485    1.083000    0.992740   1.9464   83.14 -0.2298  0.0848  0.3146  1274.2077  0.182485 -387.011045 -387.002995 -387.002051 -387.043584  32.284 -1988.584806 -2002.197986 -2014.052886 -1846.377462
89533    gdb_89534              CC1CC2(O1)C1CC2C1       4.09203    1.190920    1.101070   1.4670   83.22 -0.2341  0.0965  0.3306  1199.8518  0.183235 -387.033844 -387.025932 -387.024988 -387.066439  31.762 -2002.891384 -2016.591160 -2028.446060 -1860.719180
89534    gdb_89535              CC1CC2(O1)C1CC2O1       4.24784    1.178340    1.089510   3.3831   75.93 -0.2341  0.0787  0.3128  1172.8808  0.158387 -422.940403 -422.932569 -422.931625 -422.972973  30.795 -1807.923082 -1819.894072 -1830.562980 -1678.850129
89535    gdb_89536              OC1CC2(C1)C1CC2C1       4.29578    1.093180    1.002190   1.3282   83.21 -0.2528  0.0759  0.3287  1245.0249  0.183645 -387.023592 -387.015734 -387.014790 -387.055853  32.070 -1996.458162 -2010.191824 -2022.046724 -1854.076369
89536    gdb_89537              OC1CC2(C1)C1CC2O1       4.46380    1.085380    0.994330   2.8443   75.83 -0.2311  0.0700  0.3011  1213.8959  0.158909 -422.935043 -422.927257 -422.926313 -422.967332  31.107 -1804.559634 -1816.560744 -1827.229652 -1675.310351
89537    gdb_89538              OC1CC2(C1)C1CN2C1       4.39997    1.111010    1.023140   1.3234   79.32 -0.2300  0.0755  0.3055  1209.0136  0.171943 -403.051743 -403.044028 -403.043083 -403.083892  31.320 -1865.518996 -1878.453212 -1889.714488 -1729.444297
89538    gdb_89539              CC1CC2(C1)C1CCC21       4.22738    1.001820    0.961840   0.1641   90.47 -0.2394  0.0896  0.3290  1367.2909  0.206494 -351.119895 -351.111287 -351.110342 -351.153152  34.193 -2193.222394 -2208.263157 -2221.303421 -2038.350662
89539    gdb_89540              CC1CC2(C1)C1COC21       3.83344    1.108980    1.056090   1.6630   82.79 -0.2265  0.0782  0.3046  1245.6282  0.182613 -387.033274 -387.024969 -387.024025 -387.066337  32.489 -2002.533704 -2015.986869 -2027.841769 -1860.655174
89540    gdb_89541              CC1CC2(O1)C1CCC21       4.32489    1.053260    1.030630   1.4000   83.00 -0.2190  0.0801  0.2991  1279.5589  0.182429 -387.045688 -387.037295 -387.036351 -387.078902  32.773 -2010.323600 -2023.721545 -2035.576445 -1868.539824
89541    gdb_89542              CC1CC2(O1)C1COC21       4.45947    1.070620    1.041430   1.4724   75.81 -0.2141  0.0620  0.2761  1227.1567  0.158386 -422.957630 -422.949489 -422.948545 -422.990734  31.188 -1818.733180 -1830.511524 -1841.180432 -1689.995316
89542    gdb_89543              OC1CC2(C1)C1CCC21       4.33768    0.997560    0.958190   1.5473   82.79 -0.2455  0.0782  0.3237  1309.5060  0.183099 -387.044530 -387.036274 -387.035330 -387.077308  32.933 -2009.596945 -2023.080858 -2034.935758 -1867.539575
89543    gdb_89544              OC1CC2(C1)C1CCN21       4.41947    1.025860    0.982820   1.3376   79.08 -0.2301  0.0744  0.3045  1266.8158  0.171504 -403.085465 -403.077386 -403.076442 -403.118030  32.080 -1886.679855 -1899.385657 -1910.647561 -1750.866199
89544    gdb_89545              OC1CC2(C1)C1COC21       4.56774    0.998460    0.956620   1.2467   75.66 -0.2300  0.0727  0.3027  1266.7072  0.159102 -422.957770 -422.949768 -422.948823 -422.990475  31.322 -1818.821031 -1830.686599 -1841.354879 -1689.832791
89545    gdb_89546             CC1CC2(C1)CC(=N)O2       5.50551    0.877300    0.869010   3.1239   81.70 -0.2555  0.0318  0.2873  1413.3480  0.170818 -403.151138 -403.142629 -403.141685 -403.184429  32.967 -1927.890253 -1940.326226 -1951.588131 -1792.532169
89546    gdb_89547             CC1CC2(C1)CC(=O)C2       5.18827    0.841470    0.834490   3.0302   83.61 -0.2383 -0.0175  0.2207  1461.5464  0.180941 -387.095820 -387.086880 -387.085936 -387.130279  34.342 -2041.781882 -2054.836579 -2066.691479 -1900.779354
89547    gdb_89548             CC1CC2(C1)CC(=O)N2       5.57050    0.849480    0.843290   4.0205   80.78 -0.2457  0.0390  0.2847  1433.3001  0.170711 -403.171373 -403.162660 -403.161716 -403.204988  33.541 -1940.587898 -1952.895859 -1964.157763 -1805.433127
89548    gdb_89549             CC1CC2(C1)CC(=O)O2       5.54679    0.875360    0.868250   4.4277   76.35 -0.2710  0.0143  0.2853  1389.1417  0.158799 -423.055883 -423.047547 -423.046602 -423.089044  31.957 -1880.387822 -1892.043801 -1902.712082 -1751.685726
89549    gdb_89550             CC1CC2(CC(=O)C2)O1       5.08608    0.906200    0.888340   3.1738   76.32 -0.2354 -0.0222  0.2132  1360.2316  0.156985 -423.026286 -423.017621 -423.016676 -423.060311  32.855 -1861.815438 -1873.264967 -1883.933248 -1733.655510
89550    gdb_89551             CN1CC2(C1)CC(=N)O2       5.71438    0.901450    0.892400   2.9822   79.08 -0.2241  0.0272  0.2513  1366.0677  0.158793 -419.181208 -419.172749 -419.171805 -419.214482  32.025 -1798.155277 -1809.733446 -1820.402354 -1669.163900
89551    gdb_89552             CN1CC2(C1)CC(=O)N2       5.75624    0.872230    0.864260   3.8162   78.14 -0.2258  0.0354  0.2612  1386.7996  0.158928 -419.203109 -419.194493 -419.193549 -419.236630  32.506 -1811.898352 -1823.378002 -1834.046910 -1683.061969
89552    gdb_89553             CN1CC2(C1)CC(=O)O2       5.76084    0.900000    0.892190   4.5007   73.77 -0.2282  0.0095  0.2376  1341.6485  0.146797 -439.085610 -439.077328 -439.076384 -439.118739  31.001 -1750.437611 -1761.238295 -1771.314207 -1628.092808
89553    gdb_89554             OC1CC2(C1)CC(=N)O2       5.65370    0.873610    0.864810   1.6970   73.91 -0.2577  0.0269  0.2846  1354.7009  0.147199 -439.074516 -439.066287 -439.065343 -439.107581  31.805 -1743.476026 -1754.309969 -1764.385881 -1621.091063
89554    gdb_89555             C1C(CC12CC(=O)C2)O       5.33011    0.838430    0.829620   2.1295   75.91 -0.2431 -0.0223  0.2208  1401.8960  0.157532 -423.020119 -423.011504 -423.010560 -423.054345  33.084 -1857.945590 -1869.426495 -1880.095403 -1729.911791
89555    gdb_89556             OC1CC2(C1)CC(=O)N2       5.72564    0.846210    0.839430   3.0244   73.06 -0.2508  0.0342  0.2850  1373.3081  0.147164 -439.094703 -439.086280 -439.085336 -439.128023  32.368 -1756.143550 -1766.855756 -1776.931668 -1633.918602
89556    gdb_89557             OC1CC2(C1)CC(=O)O2       5.69873    0.871570    0.863990   2.7758   68.67 -0.2736  0.0091  0.2827  1330.6162  0.135183 -458.979139 -458.971087 -458.970143 -459.012068  30.785 -1695.897038 -1705.953498 -1715.436414 -1580.164298
89557    gdb_89558              CC1CC2(C1)CC(C)C2       4.95739    0.805120    0.804800   0.1001   94.11 -0.2617  0.0879  0.3496  1610.9350  0.228767 -352.349247 -352.339665 -352.338721 -352.383547  37.559 -2336.800218 -2353.006893 -2367.233777 -2169.212017
89558    gdb_89559              CC1CC2(C1)CC(C)O2       4.78981    0.867440    0.855690   1.5043   86.75 -0.2347  0.0825  0.3173  1504.8305  0.204831 -388.282126 -388.272757 -388.271812 -388.316533  36.048 -2158.347953 -2172.910555 -2185.950819 -2003.941834
89559    gdb_89560              CC1CC2(C1)CC(O)C2       5.06759    0.802790    0.801490   1.5708   86.31 -0.2539  0.0793  0.3332  1548.3809  0.205244 -388.274151 -388.264844 -388.263900 -388.308181  36.390 -2153.343569 -2167.945076 -2180.985968 -1998.700879
89560    gdb_89561              CC1CC2(CC(O)C2)O1       4.84433    0.872440    0.857990   2.7980   79.08 -0.2368  0.0764  0.3132  1437.9080  0.181109 -424.204584 -424.195457 -424.194513 -424.238815  34.992 -1973.356418 -1986.293143 -1998.148043 -1831.954795
89561    gdb_89562              CC1CC2(CN(C)C2)O1       4.97102    0.887380    0.874020   0.9111   83.99 -0.2136  0.0787  0.2923  1459.6987  0.193149 -404.314514 -404.305277 -404.304333 -404.348758  34.952 -2030.067544 -2043.823796 -2056.271692 -1881.936514
89562    gdb_89563              OC1CC2(C1)CC(O)C2       5.18564    0.802540    0.801060   2.3284   78.93 -0.2531  0.0745  0.3276  1484.0357  0.181793 -424.198282 -424.189266 -424.188322 -424.231993  35.166 -1969.401856 -1982.408235 -1994.263135 -1827.673928
89563    gdb_89564               CC1CC2(C1)CC=CC2       4.14830    1.011880    0.964470   0.1499   90.55 -0.2335  0.0305  0.2640  1353.0185  0.206708 -351.164949 -351.156310 -351.155366 -351.198258  34.354 -2221.494184 -2236.515495 -2249.556387 -2066.655083
89564    gdb_89565               CC1CC2(C1)CN=CO2       4.59738    1.028300    0.980840   2.0519   79.21 -0.2423  0.0272  0.2695  1279.9132  0.171976 -403.163064 -403.154834 -403.153890 -403.196338  31.562 -1935.373925 -1947.984974 -1959.246878 -1800.005174
89565    gdb_89566               CC1CC2(CC=CC2)O1       4.03932    1.104810    1.036760   1.5486   83.53 -0.2376  0.0292  0.2668  1255.8843  0.182587 -387.097035 -387.088560 -387.087616 -387.130572  32.943 -2042.544305 -2055.890794 -2067.745694 -1900.963214
89566    gdb_89567               CN1CC2(C1)CN=CO2       4.79505    1.055130    1.007130   1.7925   76.64 -0.2202  0.0235  0.2437  1236.5393  0.159993 -419.194115 -419.185974 -419.185030 -419.227185  30.599 -1806.254536 -1818.032252 -1828.701161 -1677.135147
89567    gdb_89568               OC1CC2(C1)CC=CC2       4.23629    1.010360    0.961250   1.4928   82.81 -0.2379  0.0262  0.2641  1294.8038  0.183391 -387.089668 -387.081373 -387.080429 -387.122595  33.065 -2037.921446 -2051.380887 -2063.235787 -1895.957575
89568    gdb_89569               OC1CC2(C1)CN=CO2       4.69875    1.025860    0.977750   1.3045   71.55 -0.2457  0.0222  0.2680  1222.3785  0.148385 -439.086685 -439.078741 -439.077796 -439.119716  30.394 -1751.112183 -1762.124966 -1772.200250 -1628.705885
89569    gdb_89570               CC1CC2(C1)CCC=C2       4.22356    0.993560    0.945360   0.1965   92.23 -0.2299  0.0271  0.2570  1377.0984  0.206955 -351.166165 -351.157483 -351.156539 -351.199507  34.389 -2222.257235 -2237.251563 -2250.292455 -2067.438842
89570    gdb_89571               CC1CC2(C1)COC=N2       4.59018    1.014940    0.967890   1.4694   80.05 -0.2417  0.0230  0.2647  1290.6931  0.172078 -403.159893 -403.151617 -403.150673 -403.193372  31.553 -1933.384094 -1945.966277 -1957.228181 -1798.143982
89571    gdb_89572               CC1CC2(C1)OCC=C2       3.87090    1.138180    1.036800   1.2174   85.31 -0.2240  0.0184  0.2423  1248.5632  0.182542 -387.089956 -387.081450 -387.080506 -387.123155  33.066 -2038.102169 -2051.429205 -2063.284105 -1896.308980
89572    gdb_89573               CC1CC2(CCC=C2)O1       4.21772    1.072610    1.001740   1.5707   85.03 -0.2347  0.0163  0.2510  1287.1291  0.183070 -387.098071 -387.089598 -387.088654 -387.131552  32.843 -2043.194404 -2056.542148 -2068.397048 -1901.578173
89573    gdb_89574               CN1CC2(C1)COC=N2       4.77270    1.041360    0.993400   2.0055   77.50 -0.2133  0.0204  0.2336  1246.8562  0.160196 -419.192065 -419.183920 -419.182976 -419.225122  30.543 -1804.968143 -1816.743349 -1827.412257 -1675.840596
89574    gdb_89575               CN1CC2(C1)C=CCO2       4.65984    1.051940    0.997420   0.8812   83.13 -0.2136  0.0155  0.2291  1271.5597  0.171012 -403.125126 -403.116806 -403.115862 -403.158106  31.887 -1911.567489 -1924.122062 -1935.383966 -1776.014250
89575    gdb_89576               OC1CC2(C1)CCC=C2       4.31307    0.992190    0.942440   1.4781   84.48 -0.2330  0.0229  0.2559  1317.8330  0.183568 -387.091010 -387.082650 -387.081706 -387.124017  33.146 -2038.763563 -2052.182216 -2064.037116 -1896.849893
89576    gdb_89577               OC1CC2(C1)COC=N2       3.76001    1.253820    1.110520   2.6561   72.41 -0.2461  0.0123  0.2584  1108.8334  0.149066 -439.085739 -439.078070 -439.077125 -439.118152  29.845 -1750.518559 -1761.703907 -1771.779192 -1627.724461
89577    gdb_89578               OC1CC2(C1)OCC=C2       3.78391    1.210870    1.082360   1.2698   78.10 -0.2249  0.0207  0.2456  1159.5422  0.159287 -423.015557 -423.007496 -423.006552 -423.048153  31.609 -1855.082894 -1866.911439 -1877.580347 -1726.026255
89578    gdb_89579                CC1CC2(C1)CCCC2       3.75235    0.986370    0.950490   0.0816   92.38 -0.2751  0.0785  0.3536  1418.1173  0.230758 -352.372276 -352.363098 -352.362154 -352.406656  35.918 -2351.251123 -2367.711311 -2381.938195 -2183.713122
89579    gdb_89580                CC1CC2(C1)CCCO2       4.09363    1.003000    0.958530   1.4456   86.13 -0.2326  0.0808  0.3133  1369.3584  0.206706 -388.300353 -388.291515 -388.290570 -388.334085  34.431 -2169.785560 -2184.681369 -2197.721633 -2014.955872
89580    gdb_89581                CC1CC2(C1)CCOC2       3.99750    0.983730    0.949590   1.8032   85.42 -0.2373  0.0791  0.3164  1371.2805  0.206756 -388.291600 -388.282621 -388.281677 -388.325904  34.282 -2164.292974 -2179.100304 -2192.141196 -2009.822221
89581    gdb_89582                CC1CC2(C1)COCO2       4.35534    1.001500    0.961680   1.2458   78.79 -0.2457  0.0813  0.3270  1323.2603  0.182836 -424.222400 -424.213775 -424.212831 -424.256131  32.725 -1984.536118 -1997.787853 -2009.642753 -1842.820741
89582    gdb_89583                CC1CC2(CCCC2)O1       3.70320    1.069410    1.025500   1.4054   85.45 -0.2351  0.0817  0.3168  1318.2968  0.206689 -388.305313 -388.296394 -388.295450 -388.339529  34.459 -2172.898005 -2187.742985 -2200.783877 -2018.372031
89583    gdb_89584                CC1CC2(CCOC2)O1       3.95329    1.063060    1.017340   2.3873   78.35 -0.2425  0.0811  0.3236  1276.9889  0.182770 -424.223012 -424.214314 -424.213370 -424.257195  32.802 -1984.920154 -1998.126080 -2009.980980 -1843.488410
89584    gdb_89585                CN1CC2(C1)CCCO2       4.31104    1.018840    0.971420   2.1300   83.53 -0.2061  0.0783  0.2844  1335.2705  0.194741 -404.330822 -404.322021 -404.321076 -404.365155  33.414 -2040.300960 -2054.330807 -2066.778075 -1892.225779
89585    gdb_89586                CN1CC2(C1)COCO2       4.56560    1.018650    0.976000   1.5974   76.07 -0.2150  0.0741  0.2892  1286.3720  0.170962 -440.252792 -440.244239 -440.243295 -440.286910  31.656 -1855.003200 -1867.410936 -1878.672840 -1719.908043
89586    gdb_89587              C1CCC2(C1)CC(C2)O       3.82425    0.984660    0.947010   1.5854   84.64 -0.2536  0.0729  0.3266  1359.3518  0.207243 -388.297156 -388.288233 -388.287289 -388.331875  34.718 -2167.779414 -2182.621884 -2195.662776 -2013.569077
89587    gdb_89588                OC1CC2(C1)CCCO2       4.17388    1.000490    0.955100   1.8307   78.33 -0.2351  0.0764  0.3115  1310.9746  0.183276 -424.224515 -424.215994 -424.215050 -424.257953  33.202 -1985.863300 -1999.180296 -2011.035196 -1843.964062
89588    gdb_89589                OC1CC2(C1)CCOC2       4.09545    0.984690    0.949070   2.1831   78.13 -0.2389  0.0720  0.3109  1310.5236  0.183201 -424.215775 -424.207068 -424.206124 -424.249756  33.101 -1980.378871 -1993.579150 -2005.434050 -1838.820371
89589    gdb_89590                OC1CC2(C1)COCO2       4.44222    0.998710    0.958240   0.7562   71.08 -0.2476  0.0731  0.3206  1265.0081  0.159415 -460.146112 -460.137821 -460.136877 -460.179523  31.476 -1800.331479 -1812.015069 -1822.683977 -1671.530236
89590    gdb_89591               CC1CC2(CC#C)CC12       4.10187    0.915560    0.868720   0.7806   88.55 -0.2474  0.0537  0.3012  1428.0493  0.181193 -349.898229 -349.888958 -349.888014 -349.932312  35.665 -2054.467604 -2067.315223 -2079.170123 -1913.485157
89591    gdb_89592               CC1CC2(CC#C)NC12       4.22209    0.924420    0.888940   1.7602   85.19 -0.2262  0.0466  0.2728  1394.5867  0.169676 -365.938041 -365.928897 -365.927953 -365.972094  34.922 -1930.845821 -1942.883953 -1954.145857 -1796.221922
89592    gdb_89593               CC1CC2(CC#C)OC12       4.18844    0.949730    0.902470   1.9999   81.21 -0.2512  0.0474  0.2986  1362.9066  0.156873 -385.824051 -385.814985 -385.814040 -385.858056  34.234 -1871.587008 -1882.785534 -1893.453814 -1743.670553
89593    gdb_89594               CC1CC2(CC#N)CC12       4.17719    0.911190    0.867090   4.1774   83.53 -0.2673  0.0337  0.3010  1401.7251  0.171033 -366.007233 -365.998345 -365.997401 -366.041152  33.530 -1974.264423 -1986.463198 -1997.725102 -1839.556439
89594    gdb_89595               CC1CC2(CC#N)CN12       4.44869    0.923400    0.879310   3.2620   79.66 -0.2462  0.0272  0.2735  1366.2398  0.159283 -382.046885 -382.038118 -382.037174 -382.080750  32.765 -1850.542239 -1861.927762 -1872.596670 -1722.177743
89595    gdb_89596               CC1CC2(CC#N)NC12       4.30088    0.919890    0.885230   4.6377   80.28 -0.2411  0.0258  0.2669  1370.0180  0.159425 -382.045829 -382.037063 -382.036118 -382.079650  32.839 -1849.879589 -1861.265740 -1871.934021 -1721.487483
89596    gdb_89597               CC1CC2(CC#N)OC12       4.27035    0.944730    0.899770   4.8715   76.31 -0.2670  0.0260  0.2930  1338.2338  0.146550 -401.931599 -401.922887 -401.921943 -401.965491  32.177 -1790.470175 -1801.001658 -1811.077570 -1668.860186
89597    gdb_89598               CC1OC2(CC#C)CC12       4.76126    0.964140    0.891450   1.2564   80.93 -0.2334  0.0491  0.2824  1346.2258  0.156949 -385.820684 -385.811687 -385.810742 -385.854435  34.247 -1869.474185 -1880.716009 -1891.384290 -1741.398343
89598    gdb_89599               CC1OC2(CC#N)CC12       4.80838    0.965590    0.893240   3.0101   76.04 -0.2485  0.0286  0.2770  1316.5290  0.146705 -401.928374 -401.919743 -401.918798 -401.962001  32.144 -1788.446458 -1799.028770 -1809.104054 -1666.670179
89599    gdb_89600               CN1CC2(CC#N)CC12       4.37065    0.926200    0.878790   3.5620   80.53 -0.2191  0.0299  0.2490  1364.2540  0.159066 -382.037272 -382.028482 -382.027538 -382.071154  32.684 -1844.509995 -1855.881085 -1866.549993 -1716.156166
89600    gdb_89601               OC1CC2(CC#C)CC12       4.22617    0.920060    0.874430   1.3579   81.28 -0.2493  0.0516  0.3009  1365.8646  0.157712 -385.823684 -385.814687 -385.813743 -385.857585  34.368 -1871.356712 -1882.598536 -1893.267444 -1743.374997
89601    gdb_89602               OC1CC2(CC#C)NC12       4.28382    0.935880    0.904540   2.5708   77.35 -0.2389  0.0412  0.2801  1323.7226  0.146703 -401.866174 -401.857537 -401.856593 -401.899788  33.145 -1749.415398 -1759.993945 -1770.069857 -1627.630962
89602    gdb_89603               OC1CC2(CC#C)OC12       4.27883    0.957760    0.912780   1.9801   73.54 -0.2528  0.0414  0.2942  1297.8398  0.133768 -421.749884 -421.741286 -421.740342 -421.783494  32.564 -1688.713315 -1698.427782 -1707.910698 -1573.663933
89603    gdb_89604               OC1CC2(CC#N)CC12       4.29454    0.917190    0.873240   3.9880   76.30 -0.2651  0.0315  0.2966  1338.7008  0.147497 -401.932433 -401.923810 -401.922865 -401.966193  32.255 -1790.993517 -1801.580849 -1811.656134 -1669.300697
89604    gdb_89605               OC1CC2(CC#N)NC12       4.37362    0.929870    0.899370   4.0875   72.53 -0.2529  0.0201  0.2730  1300.6111  0.136398 -417.973313 -417.965041 -417.964097 -418.006739  31.093 -1668.041914 -1677.960321 -1687.443237 -1552.516879
89605    gdb_89606               OC1CC2(CC#N)OC12       4.36421    0.952330    0.910200   3.9972   68.72 -0.2660  0.0198  0.2858  1273.3405  0.123399 -437.856782 -437.848529 -437.847584 -437.890282  30.538 -1607.188601 -1616.230378 -1625.119671 -1498.447566
89606    gdb_89607             CC(=O)C12CC(O)C1N2       3.83329    1.116050    0.949920   2.1792   73.19 -0.2408 -0.0191  0.2217  1238.0091  0.146179 -439.062697 -439.053684 -439.052740 -439.096842  33.039 -1736.059497 -1746.401473 -1756.477385 -1614.352244
89607    gdb_89608             CC(=O)C12CC(O)C1O2       3.92442    1.118490    0.953910   1.6873   69.57 -0.2560 -0.0338  0.2222  1219.8845  0.133374 -458.942383 -458.933583 -458.932639 -458.976290  32.274 -1672.832317 -1682.419400 -1691.902316 -1557.713281
89608    gdb_89609             CC(=O)C12CC1C(O)C2       3.66305    1.105760    0.941590   3.6774   77.06 -0.2381 -0.0136  0.2245  1263.6448  0.157584 -423.019106 -423.010006 -423.009062 -423.053243  33.926 -1857.309923 -1868.486486 -1879.155394 -1729.220276
89609    gdb_89610             CC1CC2(CC12)C(C)=O       3.58200    1.096970    0.934360   2.8844   84.47 -0.2356 -0.0100  0.2255  1326.0526  0.181178 -387.094266 -387.084928 -387.083984 -387.128477  35.176 -2040.806733 -2053.611681 -2065.466581 -1899.648583
89610    gdb_89611             CC1CC2(CC12)C(N)=O       3.73722    1.097530    0.943620   3.3757   80.43 -0.2393  0.0267  0.2660  1291.1735  0.171082 -403.164945 -403.155865 -403.154921 -403.198647  34.715 -1936.554270 -1948.631936 -1959.893840 -1801.454092
89611    gdb_89612             CC1CC2(CN12)C(C)=O       3.66353    1.134070    0.971640   2.5532   80.54 -0.2360 -0.0204  0.2156  1275.9627  0.169445 -403.131803 -403.122604 -403.121659 -403.165737  34.441 -1915.757367 -1927.760359 -1939.021635 -1780.802771
89612    gdb_89613             CC1CC2(CN12)C(N)=O       3.79696    1.124250    1.001290   2.7050   76.11 -0.2377  0.0188  0.2565  1235.1936  0.159639 -419.203760 -419.194967 -419.194022 -419.237176  33.589 -1812.306860 -1823.675441 -1834.343721 -1683.404589
89613    gdb_89614             CC1CC2(NC12)C(C)=O       3.72836    1.110850    0.944370   2.7532   81.68 -0.2323 -0.0217  0.2106  1297.4091  0.169827 -403.136037 -403.126838 -403.125893 -403.170017  34.331 -1918.414240 -1930.417232 -1941.678508 -1783.488510
89614    gdb_89615             CC1CC2(NC12)C(N)=O       3.89938    1.112020    0.950960   3.3265   77.43 -0.2296  0.0149  0.2445  1263.5789  0.159688 -419.206662 -419.197688 -419.196744 -419.240216  33.947 -1814.127891 -1825.382893 -1836.051801 -1685.312216
89615    gdb_89616             CC1CC2(OC12)C(C)=O       3.85436    1.110450    0.946950   2.2593   77.33 -0.2489 -0.0265  0.2224  1282.0250  0.156577 -423.017613 -423.008387 -423.007443 -423.051835  33.856 -1856.373052 -1867.470549 -1878.139457 -1728.336744
89616    gdb_89617             CC1CC2(OC12)C(N)=O       3.99107    1.118050    0.956880   2.3883   73.03 -0.2497  0.0092  0.2589  1244.8379  0.146668 -439.090313 -439.081461 -439.080517 -439.123842  33.265 -1753.388785 -1763.831790 -1773.907702 -1631.294987
89617    gdb_89618     CC1[NH2+]C2(CC12)C([O-])=O       3.71914    1.168200    0.983280   5.2436   72.80 -0.2516  0.0061  0.2577  1210.8724  0.148233 -439.088509 -439.080248 -439.079304 -439.121403  31.540 -1752.256759 -1763.070622 -1773.146534 -1629.764492
89618    gdb_89619             CC1OC2(CC12)C(C)=O       3.54779    1.182840    0.985620   2.5294   77.53 -0.2376 -0.0197  0.2179  1242.4906  0.156639 -423.014895 -423.005729 -423.004785 -423.048997  33.883 -1854.667483 -1865.802630 -1876.471538 -1726.555873
89619    gdb_89620             CC1OC2(CC12)C(N)=O       3.70133    1.190720    0.996870   2.9274   73.34 -0.2392  0.0192  0.2583  1205.5963  0.146674 -439.088119 -439.079234 -439.078289 -439.121617  33.380 -1752.012031 -1762.434328 -1772.509612 -1629.898779
89620    gdb_89621             CN1CC2(CC12)C(C)=O       3.65642    1.130270    0.955330   2.6527   81.53 -0.2189 -0.0142  0.2047  1283.3461  0.169244 -403.124218 -403.115002 -403.114058 -403.158300  34.293 -1910.997711 -1922.990035 -1934.251939 -1776.135987
89621    gdb_89622      C[NH+]1CC2(CC12)C([O-])=O       3.77584    1.145400    0.978520  13.7179   73.41 -0.1761 -0.0066  0.1695  1215.4331  0.147979 -439.018043 -439.009526 -439.008582 -439.051568  31.576 -1708.038710 -1718.691930 -1728.767842 -1585.942401
89622    gdb_89623             NC(=O)C12CC(O)C1N2       3.96883    1.125820    0.960120   1.9908   69.16 -0.2413  0.0164  0.2577  1199.7006  0.136409 -455.136213 -455.127619 -455.126675 -455.169561  32.343 -1633.587277 -1643.302999 -1652.785915 -1517.757273
89623    gdb_89624             NC(=O)C12CC(O)C1O2       4.06713    1.126380    0.964480   2.5488   65.39 -0.2567  0.0020  0.2587  1182.6070  0.123489 -475.015155 -475.006737 -475.005793 -475.048354  31.678 -1569.893231 -1578.830842 -1587.720762 -1460.707293
89624    gdb_89625             NC(=O)C12CC1C(O)C2       3.82133    1.106720    0.951570   4.3195   73.17 -0.2409  0.0225  0.2634  1228.4099  0.147563 -439.089906 -439.081110 -439.080165 -439.123424  33.413 -1753.133389 -1763.611534 -1773.686819 -1631.032688
89625    gdb_89626     [NH3+]C1CC2(CC12)C([O-])=O       3.73488    1.115210    0.960830  17.9747   77.72 -0.1564 -0.0403  0.1161  1224.7469  0.147616 -439.005515 -438.996701 -438.995757 -439.039483  32.611 -1700.177277 -1710.644127 -1720.720039 -1578.358955
89626    gdb_89627     [NH3+]C1CC2(NC12)C([O-])=O       3.98181    1.135050    0.969310   5.5760   68.86 -0.2560  0.0029  0.2588  1195.0274  0.137666 -455.135744 -455.127658 -455.126714 -455.168558  30.708 -1633.292975 -1643.327472 -1652.810388 -1517.127882
89627    gdb_89628     [NH3+]C1CC2(OC12)C([O-])=O       3.96956    1.165030    0.998900  16.9659   68.21 -0.1689 -0.0297  0.1391  1156.3311  0.123727 -474.932115 -474.924014 -474.923069 -474.965468  30.069 -1517.784884 -1526.921415 -1535.810707 -1408.695582
89628    gdb_89629              CC1CC2(CC12)C1CC1       3.83047    1.024890    0.945970   0.2481   90.37 -0.2281  0.0892  0.3172  1374.1406  0.206127 -351.117987 -351.109069 -351.108125 -351.151645  35.141 -2192.025106 -2206.871342 -2219.912234 -2037.405006
89629    gdb_89630              CC1CC2(CC12)C1CO1       4.65609    0.980290    0.925800   1.5997   83.30 -0.2437  0.0826  0.3263  1346.8283  0.182394 -387.042175 -387.033555 -387.032611 -387.075493  33.267 -2008.119161 -2021.374661 -2033.229561 -1866.400646
89630    gdb_89631              CC1CC2(CC12)N1CC1       4.02582    1.092950    1.010080   1.2305   86.67 -0.2099  0.0856  0.2955  1287.6862  0.194253 -367.152581 -367.143892 -367.142948 -367.185725  34.193 -2065.128981 -2079.229736 -2091.677632 -1916.563716
89631    gdb_89632              CC1CC2(CN12)C1CN1       4.09052    1.052590    0.971080   2.2380   83.01 -0.2277  0.0678  0.2955  1302.8949  0.183450 -383.197622 -383.189003 -383.188059 -383.231192  33.284 -1944.788443 -1958.043943 -1969.898843 -1802.867870
89632    gdb_89633              CC1CC2(CN12)C1CO1       3.92765    1.119350    1.045940   2.0245   78.76 -0.2333  0.0811  0.3144  1230.8807  0.170778 -403.081325 -403.072853 -403.071909 -403.114537  32.412 -1884.081967 -1896.541158 -1907.803063 -1748.674310
89633    gdb_89634              CC1CC2(NC12)C1CN1       4.19054    1.021630    0.946060   1.9750   83.67 -0.2193  0.0744  0.2938  1327.7063  0.183763 -383.199473 -383.190867 -383.189923 -383.232928  33.304 -1945.949962 -1959.213620 -1971.068520 -1803.957226
89634    gdb_89635              CC1CC2(NC12)C1CO1       4.75607    1.006480    0.950410   1.6130   79.80 -0.2230  0.0770  0.3001  1305.7315  0.171058 -403.083546 -403.075064 -403.074119 -403.116712  32.475 -1885.475665 -1897.928581 -1909.189857 -1750.039142
89635    gdb_89636              CC1CC2(OC12)C1CC1       4.19632    1.023990    0.958010   1.8137   83.18 -0.2360  0.0862  0.3222  1332.6077  0.181938 -387.045974 -387.037281 -387.036337 -387.079481  33.681 -2010.503068 -2023.712760 -2035.567660 -1868.903152
89636    gdb_89637              CC1CC2(OC12)C1CN1       4.70683    1.025010    0.969030   2.0202   79.50 -0.2394  0.0757  0.3150  1294.2651  0.171041 -403.088065 -403.079582 -403.078638 -403.121233  32.519 -1888.311378 -1900.763667 -1912.025571 -1752.876110
89637    gdb_89638              CC1CC2(OC12)C1CO1       4.82436    1.017040    0.970890   2.1032   76.06 -0.2486  0.0619  0.3105  1279.7546  0.157981 -422.966245 -422.957805 -422.956861 -422.999554  31.842 -1824.139170 -1835.729889 -1846.398797 -1695.529946
89638    gdb_89639              CC1OC2(CC12)C1CC1       3.63194    1.145690    1.029000   1.4216   83.50 -0.2222  0.0830  0.3052  1264.5948  0.182002 -387.042294 -387.033662 -387.032718 -387.075573  33.697 -2008.193835 -2021.441805 -2033.296705 -1866.450847
89639    gdb_89640              CC1OC2(CC12)C1CN1       3.67660    1.158610    1.035200   2.6576   79.77 -0.2269  0.0715  0.2984  1232.4170  0.170994 -403.082639 -403.074166 -403.073222 -403.115869  32.622 -1884.906514 -1897.365078 -1908.626982 -1749.510152
89640    gdb_89641              CC1OC2(CC12)C1CO1       4.73157    1.029870    0.968650   0.7097   76.22 -0.2340  0.0643  0.2983  1272.7562  0.158064 -422.962396 -422.953992 -422.953048 -422.995663  31.913 -1821.723888 -1833.337197 -1844.006105 -1693.088308
89641    gdb_89642              OC1CC2(CC12)C1CC1       3.95465    1.028880    0.951920   1.3762   83.15 -0.2329  0.0757  0.3085  1312.4399  0.182733 -387.043597 -387.034977 -387.034033 -387.077010  33.824 -2009.011479 -2022.266979 -2034.121879 -1867.352577
89642    gdb_89643              OC1CC2(CC12)C1CO1       4.75532    0.990260    0.934130   2.6434   76.12 -0.2483  0.0696  0.3179  1281.6158  0.158875 -422.967623 -422.959268 -422.958324 -423.000783  31.990 -1825.003877 -1836.647934 -1847.316843 -1696.301154
89643    gdb_89644              OC1CC2(CC12)N1CC1       4.12433    1.104800    1.020580   1.6248   79.47 -0.2147  0.0742  0.2889  1223.4451  0.170820 -403.078061 -403.069669 -403.068725 -403.110989  32.869 -1882.033778 -1894.543170 -1905.805074 -1746.447908
89644    gdb_89645              OC1CC2(NC12)C1CC1       4.22030    1.026140    0.957720   2.9039   79.38 -0.2264  0.0763  0.3027  1288.4550  0.171756 -403.087959 -403.079669 -403.078725 -403.121172  32.617 -1888.244862 -1900.818260 -1912.080164 -1752.837832
89645    gdb_89646              OC1CC2(NC12)C1CN1       4.31641    1.029720    0.957570   1.7234   75.95 -0.2315  0.0697  0.3012  1260.6738  0.160708 -419.127723 -419.119600 -419.118656 -419.160782  31.575 -1764.592959 -1776.381970 -1787.050878 -1635.466667
89646    gdb_89647              OC1CC2(NC12)C1CO1       4.81032    1.023180    0.965990   2.3500   72.03 -0.2362  0.0706  0.3068  1234.1550  0.148116 -439.011668 -439.003716 -439.002772 -439.044371  30.681 -1704.038340 -1715.046103 -1725.122015 -1581.426219
89647    gdb_89648              OC1CC2(OC12)C1CC1       4.32150    1.029750    0.966240   2.3236   75.54 -0.2429  0.0777  0.3207  1269.1254  0.158783 -422.972314 -422.964059 -422.963115 -423.005512  32.050 -1827.947522 -1839.654330 -1850.323238 -1699.268644
89648    gdb_89649              OC1CC2(OC12)C1CN1       4.78247    1.035950    0.979790   1.0612   71.86 -0.2451  0.0638  0.3089  1228.8532  0.147860 -439.013576 -439.005536 -439.004591 -439.046416  30.911 -1705.235627 -1716.188169 -1726.263454 -1582.709475
89649    gdb_89650              OC1CC2(OC12)C1CO1       4.90279    1.029100    0.982080   2.0523   68.41 -0.2528  0.0537  0.3065  1213.2699  0.134860 -458.891968 -458.883989 -458.883045 -458.924909  30.196 -1641.196451 -1651.298719 -1660.781635 -1525.471241
89650    gdb_89651               CC12CC1(CC2O)C#C       2.92605    1.268380    1.065100   1.3000   84.07 -0.2283  0.0383  0.2666  1186.9137  0.156923 -385.835229 -385.825901 -385.824957 -385.868827  35.676 -1878.601304 -1889.635422 -1900.304330 -1750.429453
89651    gdb_89652               CC12CC1(CC2O)C#N       2.92647    1.277380    1.071550   4.3077   78.15 -0.2640  0.0185  0.2824  1157.8787  0.146869 -401.943159 -401.934234 -401.933290 -401.976553  33.416 -1797.724179 -1808.122003 -1818.197915 -1675.801690
89652    gdb_89653               CC12NC1(CC2O)C#C       3.00122    1.291160    1.071370   2.2262   80.44 -0.2284  0.0257  0.2541  1159.8382  0.146034 -401.879026 -401.870099 -401.869155 -401.912237  34.385 -1757.480144 -1767.876713 -1777.952625 -1635.442821
89653    gdb_89654               CC12NC1(CC2O)C#N       2.99901    1.299060    1.076680   2.3435   74.69 -0.2564  0.0046  0.2610  1132.1930  0.135798 -417.984132 -417.975574 -417.974630 -418.017172  32.244 -1674.830934 -1684.569873 -1694.052789 -1559.063681
89654    gdb_89655               CC12OC1(CC2O)C#C       3.04869    1.302230    1.069990   1.7789   76.41 -0.2443  0.0142  0.2585  1145.4835  0.132936 -421.761023 -421.752135 -421.751191 -421.794261  33.827 -1695.703138 -1705.235627 -1714.718543 -1580.420322
89655    gdb_89656               CC12OC1(CC2O)C#N       3.04694    1.309350    1.074450   2.7961   70.78 -0.2715 -0.0081  0.2634  1118.5535  0.122591 -437.864524 -437.855977 -437.855033 -437.897614  31.780 -1612.046776 -1620.904065 -1629.793985 -1503.048462
89656    gdb_89657               CC1CC2(CC12C)C#C       2.88149    1.249170    1.052540   1.0176   91.38 -0.2241  0.0420  0.2661  1244.9354  0.180449 -349.909792 -349.900218 -349.899274 -349.943519  36.944 -2061.723490 -2074.380974 -2086.235874 -1920.517650
89657    gdb_89658               CC1CC2(CC12C)C#N       2.88127    1.257230    1.058080   4.5460   85.29 -0.2598  0.0217  0.2815  1216.1500  0.170492 -366.018068 -366.008917 -366.007973 -366.051573  34.630 -1981.063483 -1993.097223 -2004.359127 -1846.095710
89658    gdb_89659               CC1CC2(CC12O)C#C       2.98162    1.245020    1.053610   1.2430   84.83 -0.2134  0.0423  0.2558  1207.1091  0.156568 -385.832153 -385.822714 -385.821769 -385.865873  35.960 -1876.671086 -1887.635551 -1898.303831 -1748.575791
89659    gdb_89660               CC1CC2(CC12O)C#N       2.96938    1.256830    1.060380   4.6446   78.76 -0.2478  0.0192  0.2670  1177.0580  0.147133 -401.941768 -401.933052 -401.932108 -401.974866  33.187 -1796.851314 -1807.380287 -1817.456199 -1674.743082
89660    gdb_89661               CC1CC2(NC12C)C#C       2.97018    1.269130    1.055680   1.5409   88.32 -0.2167  0.0327  0.2494  1220.0820  0.169084 -365.951078 -365.941681 -365.940737 -365.984633  36.111 -1939.026655 -1950.906028 -1962.167932 -1804.090258
89661    gdb_89662               CC1CC2(NC12C)C#N       2.96844    1.277790    1.061870   3.7627   82.32 -0.2447  0.0118  0.2565  1191.3321  0.158944 -382.057125 -382.048121 -382.047177 -382.090488  33.902 -1856.967931 -1868.204735 -1878.873643 -1728.288425
89662    gdb_89663               CC1CC2(OC12C)C#C       3.01727    1.281610    1.055230   1.8961   84.13 -0.2367  0.0224  0.2592  1204.1949  0.156004 -385.835158 -385.825801 -385.824857 -385.868773  35.506 -1878.556751 -1889.572671 -1900.241579 -1750.395567
89663    gdb_89664               CC1CC2(OC12C)C#N       3.01520    1.289820    1.060920   4.4512   78.26 -0.2686  0.0003  0.2689  1175.9993  0.145755 -401.939660 -401.930666 -401.929722 -401.973102  33.398 -1795.528525 -1805.883051 -1815.958963 -1673.636156
89664    gdb_89665               CC1NC2(CC12C)C#N       2.82417    1.295670    1.077700   4.1887   82.22 -0.2312  0.0090  0.2402  1187.2719  0.158788 -382.051120 -382.042058 -382.041114 -382.084585  34.107 -1853.199739 -1864.400148 -1875.069056 -1724.584240
89665    gdb_89666               CC1NC2(CC12N)C#N       2.86715    1.299380    1.079690   5.2515   79.39 -0.2254  0.0120  0.2374  1164.8143  0.147965 -398.096148 -398.087294 -398.086350 -398.129322  33.750 -1732.851043 -1743.292793 -1753.368705 -1610.430312
89666    gdb_89667               CC1NC2(CC12O)C#C       2.90873    1.287530    1.074420   1.3102   81.71 -0.2067  0.0300  0.2368  1176.1316  0.145075 -401.866716 -401.857396 -401.856452 -401.900411  35.290 -1749.755508 -1759.905466 -1769.981378 -1628.021900
89667    gdb_89668               CC1NC2(CC12O)C#N       2.92283    1.291550    1.077760   4.3141   75.90 -0.2278  0.0085  0.2363  1149.1219  0.134965 -417.972674 -417.963773 -417.962829 -418.006117  33.041 -1667.640936 -1677.164640 -1686.647556 -1552.126569
89668    gdb_89669               CC1OC2(CC12C)C#C       2.80113    1.321650    1.090400   2.1158   84.37 -0.2239  0.0203  0.2442  1188.9268  0.156084 -385.826661 -385.817332 -385.816388 -385.860240  35.475 -1873.224807 -1884.258297 -1894.927205 -1745.041033
89669    gdb_89670               CC1OC2(CC12C)C#N       2.80231    1.330230    1.096180   5.0234   78.37 -0.2529 -0.0019  0.2510  1161.1375  0.145904 -401.931612 -401.922667 -401.921722 -401.964996  33.315 -1790.478332 -1800.863606 -1810.938891 -1668.549569
89670    gdb_89671               CC1OC2(CC12N)C#N       2.84561    1.334390    1.098970   5.9645   75.44 -0.2384  0.0006  0.2390  1138.1272  0.135071 -417.976110 -417.967381 -417.966437 -418.009186  32.952 -1669.797056 -1679.428692 -1688.911608 -1554.052394
89671    gdb_89672               CC1OC2(CC12O)C#C       2.88503    1.323070    1.094360   2.6425   77.71 -0.2211  0.0194  0.2405  1148.4858  0.132314 -421.747119 -421.738006 -421.737061 -421.780538  34.403 -1686.978253 -1696.369553 -1705.851841 -1571.809016
89672    gdb_89673               CC1OC2(CC12O)C#N       2.89061    1.329230    1.098620   5.6573   71.89 -0.2470 -0.0033  0.2437  1121.6829  0.122045 -437.851686 -437.842889 -437.841945 -437.885112  32.255 -1603.990815 -1612.691227 -1621.581147 -1495.203345
89673    gdb_89674               CN1CC2(CC12C)C#N       2.98961    1.285230    1.089840   4.4994   82.57 -0.2292  0.0179  0.2470  1174.6520  0.158403 -382.049299 -382.040228 -382.039284 -382.082757  33.874 -1852.057045 -1863.251806 -1873.920714 -1723.437153
89674    gdb_89675               NC12CC1(CC2O)C#N       2.97161    1.278920    1.071900   5.3510   75.09 -0.2435  0.0210  0.2645  1137.0553  0.136132 -417.987920 -417.979230 -417.978285 -418.020990  32.993 -1677.207938 -1686.864046 -1696.346335 -1561.459510
89675    gdb_89676               OC1CC2(CC12O)C#C       2.99450    1.265500    1.063320   1.6144   77.30 -0.2175  0.0378  0.2552  1151.3263  0.133175 -421.757410 -421.748276 -421.747331 -421.790908  34.601 -1693.435948 -1702.814070 -1712.296358 -1578.316284
89676    gdb_89677               OC1CC2(CC12O)C#N       2.99896    1.274120    1.069620   4.2877   71.52 -0.2472  0.0174  0.2646  1122.2684  0.123237 -437.865026 -437.856382 -437.855438 -437.898184  32.219 -1612.361785 -1621.158206 -1630.048126 -1503.406142
89677    gdb_89678               CC12CC1(CC2O)C=O       2.98727    1.289530    1.084640   3.4420   77.87 -0.2421 -0.0249  0.2172  1156.7422  0.157252 -423.015786 -423.006611 -423.005666 -423.049384  34.254 -1855.226593 -1866.356093 -1877.024374 -1726.798719
89678    gdb_89679               CC12NC1(CC2O)C=O       3.03697    1.320290    1.102830   1.3258   74.53 -0.2435 -0.0398  0.2037  1125.4436  0.146596 -439.060769 -439.052057 -439.051113 -439.093874  32.867 -1734.849659 -1745.380515 -1755.456428 -1612.489797
89679    gdb_89680               CC12OC1(CC2O)C=O       3.07060    1.317890    1.088820   2.3478   70.53 -0.2602 -0.0462  0.2140  1121.2013  0.133053 -458.937279 -458.928426 -458.927482 -458.970797  32.572 -1669.629512 -1679.183336 -1688.666252 -1554.266374
89680    gdb_89681               CC1CC2(CC12C)C=O       2.61410    1.272840    1.052070   3.4379   85.59 -0.2387 -0.0160  0.2228  1242.8757  0.180783 -387.090874 -387.081435 -387.080491 -387.124774  35.518 -2038.678222 -2051.419792 -2063.274692 -1897.324917
89681    gdb_89682               CC1CC2(CC12O)C=O       2.68659    1.274760    1.057310   3.0734   79.27 -0.2327 -0.0160  0.2167  1200.1939  0.157506 -423.015865 -423.006873 -423.005929 -423.049332  34.045 -1855.276167 -1866.520500 -1877.189408 -1726.766089
89682    gdb_89683               CC1CC2(NC12C)C=O       2.70530    1.285470    1.049040   3.2180   82.98 -0.2369 -0.0271  0.2098  1221.7096  0.169324 -403.130746 -403.121496 -403.120552 -403.164429  34.726 -1915.094090 -1927.065079 -1938.326983 -1779.981989
89683    gdb_89684               CC1CC2(OC12C)C=O       2.76382    1.293450    1.049540   3.0148   78.36 -0.2545 -0.0369  0.2176  1205.2965  0.156298 -423.015061 -423.005800 -423.004856 -423.048864  34.223 -1854.771649 -1865.847183 -1876.516091 -1726.472414
89684    gdb_89685               CC1NC2(CC12O)C=O       2.61476    1.339780    1.094090   4.0082   76.65 -0.2175 -0.0235  0.1941  1159.8426  0.145532 -439.050574 -439.041447 -439.040503 -439.084292  33.792 -1728.452205 -1738.722645 -1748.798557 -1606.477006
89685    gdb_89686               CC1OC2(CC12C)C=O       2.54813    1.355210    1.090600   4.6348   78.78 -0.2424 -0.0250  0.2174  1186.6044  0.156429 -423.005674 -422.996483 -422.995539 -423.039392  34.102 -1848.881222 -1860.000682 -1870.669590 -1720.528649
89686    gdb_89687               CC1OC2(CC12O)C=O       2.62070    1.358440    1.094280   5.3919   72.17 -0.2419 -0.0253  0.2167  1144.1581  0.132555 -458.926871 -458.917839 -458.916894 -458.960568  33.061 -1663.098398 -1672.539898 -1682.022187 -1547.847585
89687    gdb_89688               OC1CC2(CC12O)C=O       2.74421    1.293580    1.069410   3.3637   71.28 -0.2420 -0.0198  0.2222  1142.4928  0.133464 -458.938643 -458.929621 -458.928677 -458.972352  33.192 -1670.485434 -1679.933209 -1689.416125 -1555.242151
89688    gdb_89689               CC1CC2(CC1C2)C#C       3.58085    1.179020    1.075770   0.8175   89.45 -0.2517  0.0492  0.3009  1216.1140  0.183372 -349.922034 -349.913722 -349.912778 -349.954380  33.866 -2069.405455 -2082.854856 -2094.709756 -1927.333025
89689    gdb_89690               CC1CC2(CC1C2)C#N       3.58228    1.184260    1.080720   4.4253   83.62 -0.3005  0.0293  0.3299  1187.4599  0.173288 -366.030348 -366.022410 -366.021466 -366.062513  31.697 -1988.769294 -2001.564202 -2012.826106 -1852.960658
89690    gdb_89691               CC1CC2(CC1N2)C#N       3.64154    1.210190    1.108940   4.2256   80.30 -0.2527  0.0124  0.2651  1153.8093  0.161649 -382.064767 -382.056923 -382.055979 -382.096879  31.063 -1861.763355 -1873.728069 -1884.396977 -1732.298835
89691    gdb_89692               CC1CC2(CC1O2)C#C       3.65366    1.228470    1.123740   1.7573   82.03 -0.2480  0.0215  0.2694  1155.4324  0.158976 -385.841629 -385.833495 -385.832551 -385.873896  32.540 -1882.617361 -1894.400725 -1905.069633 -1753.610296
89692    gdb_89693               CC1CC2(CC1O2)C#N       3.65952    1.233370    1.128370   4.6932   76.31 -0.2715 -0.0004  0.2711  1128.3039  0.148663 -401.946282 -401.938493 -401.937549 -401.978383  30.509 -1799.683889 -1810.794564 -1820.870476 -1676.950032
89693    gdb_89694               CC1CC2(CN1C2)C#N       3.77102    1.192790    1.093210   3.3416   80.16 -0.2495  0.0196  0.2691  1158.3959  0.161686 -382.057713 -382.049926 -382.048981 -382.089760  30.854 -1857.336906 -1869.337388 -1880.005669 -1727.831599
89694    gdb_89695               CC1NC2(CC1C2)C#N       3.55953    1.231320    1.109750   4.5812   80.34 -0.2426  0.0239  0.2665  1150.2351  0.161599 -382.065858 -382.058033 -382.057089 -382.097909  31.192 -1862.447967 -1874.424604 -1885.093512 -1732.945170
89695    gdb_89696               CC1OC2(CC1C2)C#C       3.48583    1.276980    1.135680   1.7846   82.51 -0.2377  0.0361  0.2738  1143.0744  0.158756 -385.839880 -385.831776 -385.830832 -385.872085  32.595 -1881.519848 -1893.322037 -1903.990945 -1752.473877
89696    gdb_89697               CC1OC2(CC1C2)C#N       3.48777    1.283200    1.141240   5.0614   76.82 -0.2620  0.0156  0.2776  1115.5580  0.148492 -401.945393 -401.937639 -401.936695 -401.977424  30.546 -1799.126034 -1810.258671 -1820.334583 -1676.348250
89697    gdb_89698               CN1CC2(CC1C2)C#N       3.72746    1.214730    1.105700   4.0190   80.72 -0.2232  0.0251  0.2484  1147.5419  0.161235 -382.058716 -382.050862 -382.049918 -382.090830  30.973 -1857.966298 -1869.924737 -1880.593645 -1728.503033
89698    gdb_89699               OC1CC2(CC1C2)C#C       3.64878    1.195710    1.096010   1.2048   82.13 -0.2504  0.0476  0.2979  1154.4604  0.159751 -385.847341 -385.839274 -385.838330 -385.879510  32.666 -1886.201693 -1898.027100 -1908.696008 -1757.133132
89699    gdb_89700               OC1CC2(CC1C2)C#N       3.65000    1.201730    1.102100   4.1187   76.45 -0.2779  0.0277  0.3056  1125.5337  0.149631 -401.955388 -401.947695 -401.946750 -401.987369  30.507 -1805.397986 -1816.568902 -1826.644186 -1682.588827
89700    gdb_89701               OC1CC2(CC1N2)C#N       3.67420    1.233670    1.137110   3.2424   72.79 -0.2610  0.0043  0.2652  1088.6189  0.138635 -417.991664 -417.984338 -417.983394 -418.023342  29.298 -1679.557331 -1690.069362 -1699.552278 -1562.935411
89701    gdb_89702               OC1CC2(CC1O2)C#C       3.68578    1.251580    1.150490   2.0113   74.52 -0.2495  0.0130  0.2624  1091.8665  0.135812 -421.767685 -421.760021 -421.759077 -421.799579  30.895 -1699.883603 -1710.184163 -1719.667079 -1583.757415
89702    gdb_89703               OC1CC2(CC1O2)C#N       3.69700    1.255020    1.153550   3.4339   68.95 -0.2693 -0.0092  0.2601  1066.0287  0.125425 -437.871375 -437.864040 -437.863096 -437.903113  28.911 -1616.345840 -1625.963670 -1634.853590 -1506.499134
89703    gdb_89704               CC1CC2(CC1C2)C=O       3.14247    1.240600    1.076900   2.8384   82.93 -0.2453 -0.0239  0.2214  1201.9829  0.183450 -387.098286 -387.089984 -387.089040 -387.131143  32.582 -2043.329319 -2056.784367 -2068.639267 -1901.321522
89704    gdb_89705               CC1CC2(CC1O2)C=O       3.38753    1.246550    1.117170   2.6258   75.46 -0.2555 -0.0382  0.2173  1150.0818  0.158808 -423.018394 -423.010145 -423.009201 -423.051478  31.485 -1856.863137 -1868.573710 -1879.242618 -1728.112723
89705    gdb_89706               CC1OC2(CC1C2)C=O       3.05074    1.359930    1.143480   4.1340   76.59 -0.2497 -0.0279  0.2219  1126.5017  0.158905 -423.015210 -423.007157 -423.006213 -423.047772  31.328 -1854.865148 -1866.698713 -1877.367621 -1725.787174
89706    gdb_89707               OC1CC2(CC1C2)C=O       3.21360    1.256500    1.096740   2.0541   75.76 -0.2466 -0.0260  0.2206  1140.5289  0.159922 -423.023656 -423.015611 -423.014667 -423.056323  31.345 -1860.165089 -1872.003674 -1882.672582 -1731.153004
89707    gdb_89708               OC1CC2(CC1O2)C=O       3.74910    1.208060    1.131370   1.1455   68.23 -0.2526 -0.0398  0.2128  1096.5207  0.135570 -458.944008 -458.936191 -458.935247 -458.976804  29.887 -1673.852020 -1684.055943 -1693.538859 -1558.035821
89708    gdb_89709              CC1(C)CC11CC(O)C1       3.17825    1.001320    0.931950   1.2854   86.90 -0.2418  0.0758  0.3176  1397.4723  0.203780 -388.272746 -388.262784 -388.261840 -388.307129  38.359 -2152.461919 -2166.652408 -2179.693300 -1998.040739
89709    gdb_89710              CC1(C)NC11CC(O)C1       3.29082    1.004730    0.927590   2.1563   83.35 -0.2298  0.0707  0.3005  1379.5287  0.192149 -404.318934 -404.309036 -404.308092 -404.353491  37.718 -2032.841133 -2046.182602 -2058.630498 -1884.906514
89710    gdb_89711              CC1(C)OC11CC(O)C1       2.76243    1.136010    1.107500   1.7532   79.14 -0.2512  0.0668  0.3179  1254.4094  0.179357 -424.206564 -424.196785 -424.195840 -424.241121  36.999 -1974.598886 -1987.126475 -1998.980748 -1833.401830
89711    gdb_89712              CC1(O)CC11CC(O)C1       3.28009    0.999850    0.938060   2.3069   79.54 -0.2456  0.0716  0.3173  1349.2115  0.180153 -424.198133 -424.188493 -424.187548 -424.232230  37.194 -1969.308357 -1981.923171 -1993.777443 -1827.822648
89712    gdb_89713              CC1CC2(C1)OC2(C)C       2.72828    1.118450    1.090750   1.7388   85.99 -0.2501  0.0757  0.3258  1314.0710  0.202972 -388.283185 -388.273127 -388.272182 -388.318023  38.207 -2159.012485 -2173.142733 -2186.182998 -2004.876822
89713    gdb_89714              CC1CC2(CC2(C)C)C1       3.09102    1.002800    0.936590   0.1306   94.19 -0.2442  0.0858  0.3300  1454.2102  0.227264 -352.348565 -352.338326 -352.337382 -352.383279  39.558 -2336.372257 -2352.166658 -2366.393542 -2169.043844
89714    gdb_89715              CC1CC2(CC2(C)C)O1       2.84901    1.121650    1.072520   1.4837   86.84 -0.2183  0.0887  0.3070  1319.0044  0.203343 -388.275889 -388.265884 -388.264940 -388.310592  38.058 -2154.434180 -2168.597685 -2181.638577 -2000.213803
89715    gdb_89716              CC1CC2(CC2(C)O)C1       3.14075    1.012940    0.955750   1.1810   87.16 -0.2396  0.0767  0.3164  1397.6991  0.203588 -388.273319 -388.263348 -388.262403 -388.307880  38.425 -2152.821482 -2167.006323 -2180.046587 -1998.511999
89716    gdb_89717              CC1CC2(CC2(C)O)O1       2.78829    1.185190    1.151750   2.7982   79.26 -0.2256  0.0710  0.2966  1228.2172  0.179929 -424.201085 -424.191533 -424.190589 -424.235184  36.617 -1971.160764 -1983.830798 -1995.685698 -1829.676309
89717    gdb_89718            CC1(C2(N1)CN(C2)C)C       3.29449    1.032760    0.953890   1.9799   87.78 -0.2086  0.0740  0.2826  1389.7390  0.204073 -384.427014 -384.417021 -384.416076 -384.461428  37.775 -2088.391368 -2102.561776 -2115.602040 -1933.629450
89718    gdb_89719            CC1(C2(O1)CN(C2)C)C       3.41152    1.033960    0.946650   2.3825   83.94 -0.2122  0.0821  0.2943  1377.5356  0.191136 -404.314116 -404.304127 -404.303183 -404.348645  37.250 -2029.817795 -2043.102161 -2055.550057 -1881.865606
89719    gdb_89720               CC1=CC(O)CC11CC1       2.44339    1.436610    1.073990   2.0926   85.47 -0.2276  0.0170  0.2446  1204.0896  0.182523 -387.095460 -387.086487 -387.085543 -387.128989  35.001 -2041.555978 -2054.589968 -2066.444868 -1899.969868
89720    gdb_89721               CC1=CC(O)CC11CN1       2.51678    1.420720    1.061490   2.6976   82.08 -0.2274  0.0072  0.2346  1189.5394  0.171220 -403.137090 -403.128207 -403.127263 -403.170853  34.103 -1919.075007 -1931.276292 -1942.538196 -1784.013107
89721    gdb_89722               CC1=CC(O)CC11CO1       2.57936    1.415540    1.058960   1.8273   78.14 -0.2434  0.0014  0.2448  1172.8427  0.158298 -423.021493 -423.012655 -423.011711 -423.055231  33.452 -1858.807787 -1870.148757 -1880.817665 -1730.467764
89722    gdb_89723             CC1CC2(CC2)C(C)=C1       2.58378    1.334340    0.990940   0.2055   93.45 -0.2125  0.0322  0.2447  1308.5745  0.205709 -351.170137 -351.160845 -351.159901 -351.203840  36.351 -2224.749701 -2239.361248 -2252.402140 -2070.157839
89723    gdb_89724             CC1CC2(CN2)C(C)=C1       2.63179    1.341910    0.995890   1.3690   89.74 -0.2172  0.0272  0.2444  1282.7749  0.194528 -367.213174 -367.204003 -367.203059 -367.246846  35.424 -2103.151634 -2116.949930 -2129.397826 -1954.917693
89724    gdb_89725             CC1CC2(CO2)C(C)=C1       2.66327    1.350840    1.003270   1.7603   86.02 -0.2314  0.0171  0.2486  1260.2466  0.181670 -387.097728 -387.088590 -387.087646 -387.131731  34.737 -2042.979169 -2055.909619 -2067.764519 -1901.690497
89725    gdb_89726             CC1OC2(CC2)C(C)=C1       2.51645    1.475280    1.068130   1.4990   86.92 -0.2060  0.0229  0.2289  1216.7907  0.180998 -387.094888 -387.085718 -387.084774 -387.128734  35.210 -2041.197043 -2054.107413 -2065.962313 -1899.809853
89726    gdb_89727              CC1(C)C(O)CC11CC1       2.36034    1.402650    1.201840   1.2787   85.59 -0.2484  0.0748  0.3231  1189.8823  0.203786 -388.271307 -388.261401 -388.260457 -388.305208  38.591 -2151.558934 -2165.784563 -2178.825455 -1996.835294
89727    gdb_89728              CC1(C)C(O)CC11CN1       2.39153    1.415430    1.208530   0.6365   81.92 -0.2354  0.0690  0.3044  1163.4274  0.192644 -404.313299 -404.303552 -404.302608 -404.347133  37.657 -2029.305120 -2042.741343 -2055.189239 -1880.916812
89728    gdb_89729              CC1(C)C(O)CC11CO1       2.42045    1.422940    1.211350   1.3824   78.31 -0.2542  0.0664  0.3206  1144.5598  0.179629 -424.197117 -424.187359 -424.186415 -424.231157  37.062 -1968.670808 -1981.211575 -1993.066475 -1827.149331
89729    gdb_89730              CC1(O)C(O)CC11CC1       2.43657    1.425120    1.213680   1.1940   78.86 -0.2488  0.0732  0.3220  1143.1707  0.180165 -424.201407 -424.191732 -424.190788 -424.235080  37.466 -1971.362822 -1983.955672 -1995.810572 -1829.611049
89730    gdb_89731              CC1(O)C(O)CC11CN1       2.47970    1.442020    1.222000   1.8156   75.24 -0.2350  0.0688  0.3038  1115.2902  0.168973 -440.244336 -440.234762 -440.233818 -440.277994  36.562 -1849.696984 -1861.464033 -1872.725937 -1714.313172
89731    gdb_89732              CC1(O)C(O)CC11CO1       2.49517    1.440610    1.216950   2.4157   71.67 -0.2516  0.0624  0.3141  1102.7050  0.155974 -460.121651 -460.112186 -460.111242 -460.155284  35.896 -1784.981981 -1795.928875 -1806.597783 -1656.320046
89732    gdb_89733              CC1CC2(CC2)C1(C)C       2.30930    1.384440    1.185360   0.2002   92.70 -0.2577  0.0799  0.3377  1246.9901  0.227344 -352.345811 -352.335722 -352.334778 -352.379857  39.742 -2334.644097 -2350.532625 -2364.759509 -2166.896509
89733    gdb_89734              CC1CC2(CC2)C1(C)O       2.38187    1.406390    1.196470   1.3776   86.05 -0.2446  0.0722  0.3168  1200.6866  0.203754 -388.275681 -388.265807 -388.264863 -388.309494  38.619 -2154.303658 -2168.549367 -2181.590259 -1999.524798
89734    gdb_89735              CC1CC2(CN2)C1(C)O       2.39961    1.418000    1.204040   1.7026   82.47 -0.2351  0.0738  0.3089  1176.1014  0.192460 -404.318291 -404.308458 -404.307513 -404.352225  37.785 -2032.437645 -2045.819902 -2058.267171 -1884.112088
89735    gdb_89736              CC1CC2(CO2)C1(C)C       2.35151    1.405410    1.197760   1.7889   85.35 -0.2525  0.0778  0.3303  1200.9761  0.203490 -388.272946 -388.263086 -388.262142 -388.306878  38.075 -2152.587421 -2166.841915 -2179.882807 -1997.883234
89736    gdb_89737              CC1CC2(CO2)C1(C)O       2.42300    1.424610    1.207970   2.0369   78.61 -0.2491  0.0686  0.3177  1155.9120  0.179754 -424.201840 -424.192138 -424.191194 -424.235647  37.026 -1971.634533 -1984.210441 -1996.065341 -1829.966846
89737    gdb_89738              CC1OC2(CC2)C1(C)C       2.21781    1.487920    1.242350   1.5954   85.62 -0.2219  0.0799  0.3017  1187.6331  0.203039 -388.273124 -388.263139 -388.262194 -388.307762  38.379 -2152.699117 -2166.875173 -2179.915438 -1998.437952
89738    gdb_89739              CC1OC2(CC2)C1(C)O       2.30389    1.500460    1.241460   2.3929   79.03 -0.2242  0.0679  0.2921  1145.9274  0.179423 -424.200463 -424.190740 -424.189796 -424.234421  37.261 -1970.770453 -1983.333183 -1995.188083 -1829.197520
89739    gdb_89740              CN1CC2(CO2)C1(C)C       2.43394    1.440480    1.233330   2.2452   82.64 -0.2084  0.0769  0.2853  1161.8291  0.191344 -404.306956 -404.297128 -404.296184 -404.340878  37.332 -2025.324831 -2038.710225 -2051.158121 -1876.991743
89740    gdb_89741              CC1CC2(CC2)C11CC1       2.36461    1.522340    1.126150   0.2494   90.06 -0.2427  0.0860  0.3286  1208.2579  0.205291 -351.121484 -351.112447 -351.111503 -351.155040  35.928 -2194.219505 -2208.991067 -2222.031959 -2039.535399
89741    gdb_89742              CC1CC2(CC2)C11CO1       2.41927    1.544750    1.134180   1.6944   82.98 -0.2513  0.0724  0.3237  1167.8860  0.181472 -387.049211 -387.040396 -387.039452 -387.082599  34.226 -2012.534315 -2025.667450 -2037.522351 -1870.859725
89742    gdb_89743              CC1CC2(CN2)C11CN1       2.42169    1.547730    1.138120   2.6730   83.33 -0.2251  0.0733  0.2984  1161.0179  0.183130 -383.207168 -383.198452 -383.197508 -383.240362  33.989 -1950.778644 -1963.973276 -1975.828176 -1808.622128
89743    gdb_89744              CC1CC2(CN2)C11CO1       2.44247    1.556470    1.139720   2.5473   79.58 -0.2388  0.0650  0.3038  1144.1242  0.170342 -403.091159 -403.082507 -403.081563 -403.124359  33.281 -1890.252891 -1902.599130 -1913.861034 -1754.837704
89744    gdb_89745              CC1CC2(CO2)C11CC1       2.40960    1.551920    1.139910   1.8025   82.86 -0.2534  0.0731  0.3265  1160.8748  0.181498 -387.048971 -387.040200 -387.039256 -387.082288  34.204 -2012.383712 -2025.544459 -2037.399359 -1870.664570
89745    gdb_89746              CC1CC2(CO2)C11CN1       2.44486    1.557760    1.142540   2.6443   79.50 -0.2390  0.0647  0.3038  1140.2833  0.170354 -403.090992 -403.082366 -403.081422 -403.124147  33.265 -1890.148097 -1902.510652 -1913.772556 -1754.704672
89746    gdb_89747              CC1CC2(CO2)C11CO1       2.46655    1.564520    1.143240   1.7268   75.76 -0.2515  0.0537  0.3053  1124.0161  0.157587 -422.974261 -422.965713 -422.964768 -423.007384  32.541 -1829.169282 -1840.692230 -1851.360510 -1700.443341
89747    gdb_89748              CC1OC2(CC2)C11CC1       2.24430    1.651630    1.181120   1.5548   82.92 -0.2199  0.0822  0.3022  1147.7877  0.180961 -387.046820 -387.037969 -387.037025 -387.080198  34.600 -2011.033941 -2024.144486 -2035.999386 -1869.353076
89748    gdb_89749              CC1OC2(CC2)C11CN1       2.29046    1.652940    1.178540   1.9128   79.66 -0.2247  0.0684  0.2931  1128.7338  0.169894 -403.088592 -403.079919 -403.078975 -403.121806  33.594 -1888.642075 -1900.975137 -1912.237041 -1753.235673
89749    gdb_89750              CC1OC2(CC2)C11CO1       2.30437    1.663310    1.178090   1.6009   75.97 -0.2319  0.0771  0.3090  1112.7856  0.157144 -422.971526 -422.962936 -422.961992 -423.004714  32.870 -1827.453045 -1838.949637 -1849.618546 -1698.767892
89750    gdb_89751              CN1CC2(CN2)C11CC1       2.46127    1.581840    1.162550   1.9103   83.78 -0.1993  0.0774  0.2767  1144.4654  0.182179 -383.195390 -383.186618 -383.185674 -383.228636  34.158 -1943.387843 -1956.547334 -1968.402234 -1801.263957
89751    gdb_89752              CN1CC2(CO2)C11CC1       2.48087    1.594310    1.165250   2.2865   79.99 -0.2043  0.0791  0.2834  1124.3638  0.169377 -403.078611 -403.069914 -403.068970 -403.111870  33.460 -1882.378908 -1894.696910 -1905.958814 -1747.000744
89752    gdb_89753              OC1CC2(CC2)C11CC1       2.41578    1.527930    1.133200   1.3596   82.81 -0.2494  0.0783  0.3277  1156.6424  0.181934 -387.048057 -387.039326 -387.038382 -387.081296  34.611 -2011.810169 -2024.996016 -2036.850916 -1870.042081
89753    gdb_89754              OC1CC2(CC2)C11CN1       2.45585    1.536840    1.137760   1.2483   79.49 -0.2391  0.0699  0.3090  1134.3003  0.170969 -403.091166 -403.082611 -403.081667 -403.124170  33.589 -1890.257283 -1902.664391 -1913.926295 -1754.719104
89754    gdb_89755              OC1CC2(CC2)C11CO1       2.45707    1.551090    1.139110   2.5179   75.69 -0.2478  0.0593  0.3071  1118.0580  0.158050 -422.973042 -422.964528 -422.963584 -423.006095  32.957 -1828.404349 -1839.948632 -1850.617540 -1699.634482
89755    gdb_89756              OC1CC2(CN2)C11CC1       2.43716    1.546800    1.142050   1.3088   79.41 -0.2406  0.0724  0.3130  1130.4375  0.170870 -403.091156 -403.082599 -403.081655 -403.124220  33.625 -1890.251008 -1902.656861 -1913.918765 -1754.750480
89756    gdb_89757              OC1CC2(CN2)C11CN1       2.46792    1.552710    1.144390   1.8516   76.11 -0.2302  0.0624  0.2926  1110.4750  0.159806 -419.132414 -419.124022 -419.123078 -419.165301  32.647 -1767.536603 -1779.156815 -1789.825723 -1638.302380
89757    gdb_89758              OC1CC2(CN2)C11CO1       2.47473    1.564700    1.145250   2.6808   72.29 -0.2417  0.0510  0.2926  1094.3342  0.146910 -439.014282 -439.005938 -439.004994 -439.047176  32.008 -1705.678649 -1716.440428 -1726.516340 -1583.186382
89758    gdb_89759              OC1CC2(CO2)C11CC1       2.45045    1.561150    1.148370   0.8765   75.63 -0.2575  0.0614  0.3189  1109.4110  0.158120 -422.974542 -422.966085 -422.965141 -423.007566  32.889 -1829.345612 -1840.925663 -1851.594571 -1700.557548
89759    gdb_89760              OC1CC2(CO2)C11CN1       2.48880    1.563620    1.148960   1.1547   72.30 -0.2419  0.0525  0.2944  1089.9387  0.146994 -439.015818 -439.007514 -439.006570 -439.048661  31.939 -1706.642502 -1717.429382 -1727.505294 -1584.118233
89760    gdb_89761              OC1CC2(CO2)C11CO1       2.49667    1.573490    1.149010   1.2403   68.49 -0.2492  0.0399  0.2892  1074.4175  0.134105 -458.896929 -458.888682 -458.887738 -458.929762  31.287 -1644.309523 -1654.243618 -1663.726534 -1528.516543
89761    gdb_89762               CC1CC2(CC2)C1C#C       2.02363    1.663260    1.111030   0.6136   88.56 -0.2511  0.0455  0.2966  1188.0104  0.181084 -349.901873 -349.892633 -349.891689 -349.935648  35.887 -2056.754246 -2069.621318 -2081.476218 -1915.578527
89762    gdb_89763               CC1CC2(CC2)C1C#N       2.06301    1.662030    1.115430   3.9827   83.15 -0.2816  0.0257  0.3073  1162.5594  0.170851 -366.010780 -366.001877 -366.000933 -366.044579  33.767 -1976.490198 -1988.679560 -1999.941464 -1841.706912
89763    gdb_89764               CC1CC2(CN2)C1C#C       2.29298    1.496750    1.048570   2.0631   85.58 -0.2396  0.0506  0.2902  1207.2624  0.169749 -365.942378 -365.933242 -365.932298 -365.976144  35.060 -1933.567327 -1945.610480 -1956.872384 -1798.763334
89764    gdb_89765               CC1CC2(CN2)C1C#N       2.33916    1.499120    1.057620   5.2200   80.25 -0.2577  0.0322  0.2899  1179.3686  0.159551 -382.051313 -382.042548 -382.041604 -382.084932  32.918 -1853.320849 -1864.707627 -1875.376535 -1724.801985
89765    gdb_89766               CC1CC2(CO2)C1C#C       2.29972    1.518330    1.055710   2.1227   81.75 -0.2513  0.0451  0.2964  1184.3602  0.156981 -385.825697 -385.816654 -385.815710 -385.859505  34.308 -1872.619888 -1883.832846 -1894.501754 -1744.579814
89766    gdb_89767               CC1CC2(CO2)C1C#N       2.34612    1.519100    1.064010   5.2441   76.48 -0.2786  0.0262  0.3048  1157.4362  0.146778 -401.933577 -401.924913 -401.923969 -401.967193  32.174 -1791.711387 -1802.272991 -1812.348903 -1669.928206
89767    gdb_89768               CC1NC2(CC2)C1C#N       2.26303    1.554590    1.065060   4.6361   80.35 -0.2287  0.0259  0.2546  1174.8376  0.159125 -382.051052 -382.042205 -382.041261 -382.084888  33.331 -1853.157069 -1864.492391 -1875.161299 -1724.774375
89768    gdb_89769               CC1OC2(CC2)C1C#C       2.15981    1.633970    1.100230   1.1221   81.45 -0.2303  0.0374  0.2677  1158.6439  0.156670 -385.827123 -385.818028 -385.817084 -385.861180  34.566 -1873.514716 -1884.695044 -1895.363952 -1745.630892
89769    gdb_89770               CC1OC2(CC2)C1C#N       2.20030    1.634250    1.106990   2.8029   76.36 -0.2467  0.0162  0.2629  1132.4645  0.146432 -401.934319 -401.925595 -401.924650 -401.968157  32.455 -1792.176999 -1802.700953 -1812.776237 -1670.533124
89770    gdb_89771               CN1CC2(CC2)C1C#N       1.97498    1.688830    1.025340   4.3302   81.33 -0.2358  0.0124  0.2482  1200.9151  0.158874 -382.041770 -382.032946 -382.032001 -382.075315  32.923 -1847.332530 -1858.682286 -1869.350566 -1718.767231
89771    gdb_89772               CN1CC2(CN2)C1C#C       1.96831    1.694780    1.018370   2.2303   83.44 -0.2211  0.0352  0.2564  1208.8072  0.157631 -381.973439 -381.964365 -381.963421 -382.007190  34.151 -1804.454213 -1815.647091 -1826.315999 -1676.018181
89772    gdb_89773               CN1CC2(CN2)C1C#N       1.99566    1.693270    1.025770   5.7656   77.97 -0.2393  0.0144  0.2537  1181.8846  0.147412 -398.080641 -398.071912 -398.070968 -398.114256  32.098 -1723.120261 -1733.640450 -1743.716362 -1600.976262
89773    gdb_89774               CN1CC2(CO2)C1C#C       1.98607    1.718500    1.026080   2.4056   79.68 -0.2253  0.0293  0.2546  1185.0797  0.144993 -401.856115 -401.847184 -401.846240 -401.889728  33.352 -1743.103285 -1753.497344 -1763.573256 -1621.318221
89774    gdb_89775               CN1CC2(CO2)C1C#N       2.01472    1.715750    1.033370   5.5420   74.27 -0.2440  0.0076  0.2515  1158.6647  0.134724 -417.962395 -417.953802 -417.952858 -417.995874  31.323 -1661.190771 -1670.907747 -1680.390663 -1545.698994
89775    gdb_89776               OC1CC2(CC2)C1C#C       2.38625    1.477630    1.059580   1.4431   81.59 -0.2532  0.0382  0.2914  1173.0965  0.157690 -385.828536 -385.819656 -385.818712 -385.861965  34.493 -1874.401386 -1885.716628 -1896.385536 -1746.123486
89776    gdb_89777               OC1CC2(CC2)C1C#N       2.40375    1.484880    1.066350   3.7048   76.26 -0.2771  0.0210  0.2981  1148.2482  0.147410 -401.936167 -401.927613 -401.926669 -401.969523  32.438 -1793.336636 -1803.967266 -1814.043178 -1671.390302
89777    gdb_89778               OC1CC2(CN2)C1C#C       2.44685    1.479670    1.068760   1.3921   78.15 -0.2460  0.0378  0.2838  1146.6503  0.146565 -401.869445 -401.860777 -401.859833 -401.902644  33.486 -1751.467980 -1762.027074 -1772.102986 -1629.423127
89778    gdb_89779               OC1CC2(CN2)C1C#N       2.47261    1.487110    1.076880   4.5089   72.84 -0.2627  0.0204  0.2831  1120.9495  0.136215 -417.976613 -417.968264 -417.967320 -418.009724  31.479 -1670.112693 -1679.982783 -1689.465699 -1554.389994
89779    gdb_89780               OC1CC2(CO2)C1C#C       2.45081    1.501060    1.075740   1.0380   74.37 -0.2580  0.0325  0.2905  1124.1459  0.133681 -421.752097 -421.743499 -421.742555 -421.785340  32.804 -1690.101993 -1699.816459 -1709.299375 -1574.822314
89780    gdb_89781               OC1CC2(CO2)C1C#N       2.47580    1.506750    1.082540   4.4055   69.13 -0.2788  0.0144  0.2932  1099.8447  0.123352 -437.858225 -437.849955 -437.849011 -437.891373  30.786 -1608.094096 -1617.125206 -1626.015126 -1499.132179
89781    gdb_89782               CC1CC2(CC2)C1C=O       2.07223    1.487650    0.992530   2.9665   83.67 -0.2399 -0.0200  0.2199  1262.1801  0.181013 -387.077291 -387.067977 -387.067033 -387.111920  34.826 -2030.154767 -2042.974776 -2054.829676 -1889.258917
89782    gdb_89783               CC1CC2(CC2)N1C=O       2.33013    1.462690    1.026120   4.0023   81.88 -0.2263  0.0248  0.2511  1218.3576  0.170108 -403.150388 -403.141319 -403.140375 -403.184598  33.766 -1927.419621 -1939.504190 -1950.766094 -1792.638218
89783    gdb_89784               CC1CC2(CN2)C1C=O       2.51876    1.367520    1.006500   3.5076   79.70 -0.2322 -0.0208  0.2114  1225.5552  0.169504 -403.118872 -403.109610 -403.108665 -403.154439  33.914 -1907.643048 -1919.606507 -1930.867783 -1773.713174
89784    gdb_89785               CC1CC2(CO2)C1C=O       2.14588    1.500120    1.004520   3.7177   76.29 -0.2460 -0.0247  0.2213  1213.5457  0.157052 -423.002203 -422.993152 -422.992208 -423.036683  33.166 -1846.703139 -1857.910449 -1868.579357 -1718.828727
89785    gdb_89786               CC1OC2(CC2)C1C=O       2.08761    1.544640    1.023120   1.4180   76.55 -0.2352 -0.0331  0.2022  1205.6631  0.156848 -423.002142 -422.993069 -422.992125 -423.036785  33.380 -1846.664861 -1857.858366 -1868.527274 -1718.892733
89786    gdb_89787               CN1CC2(CC2)C1C=O       1.95579    1.639590    1.009560   2.7575   81.06 -0.2227 -0.0263  0.1964  1228.0075  0.168893 -403.113662 -403.104362 -403.103418 -403.148334  33.958 -1904.373726 -1916.313340 -1927.575244 -1769.882232
89787    gdb_89788               CN1CC2(CN2)C1C=O       1.87077    1.701800    1.002640   4.2241   77.58 -0.2250 -0.0239  0.2011  1215.2571  0.157762 -419.153935 -419.144848 -419.143904 -419.188269  33.033 -1781.041224 -1792.225317 -1802.894225 -1652.715006
89788    gdb_89789               CN1CC2(CO2)C1C=O       1.94984    1.688070    1.013240   3.6598   73.86 -0.2307 -0.0307  0.2001  1188.6329  0.144916 -439.036472 -439.027474 -439.026530 -439.070771  32.323 -1719.603073 -1729.954462 -1740.030374 -1597.992457
89789    gdb_89790               OC1CC2(CC2)C1C=O       2.68682    1.405940    1.101330   3.1188   76.06 -0.2507 -0.0371  0.2137  1142.2550  0.158368 -423.007215 -422.998674 -422.997730 -423.040408  32.724 -1849.848214 -1861.375554 -1872.044462 -1721.166198
89790    gdb_89791               OC1CC2(CN2)C1C=O       2.16447    1.521510    1.017810   5.5408   72.97 -0.2347 -0.0129  0.2218  1176.4123  0.146194 -439.042971 -439.034075 -439.033131 -439.077129  32.714 -1723.681254 -1734.096649 -1744.172561 -1601.982159
89791    gdb_89792               OC1CC2(CO2)C1C=O       2.13225    1.532230    1.012630   3.3892   69.02 -0.2526 -0.0319  0.2208  1162.6127  0.133406 -458.925179 -458.916404 -458.915460 -458.959346  31.972 -1662.036653 -1671.639423 -1681.122339 -1547.080769
89792    gdb_89793              CC1CC2(CC2)C2CC12       2.93300    1.344960    1.104430   0.2347   89.38 -0.2415  0.0873  0.3288  1217.6636  0.207374 -351.150168 -351.141798 -351.140854 -351.182639  34.331 -2212.218974 -2227.409084 -2240.449976 -2056.854020
89793    gdb_89794              CC1CC2(CC2)C2CN12       3.12155    1.351670    1.127710   1.3654   85.85 -0.2239  0.0893  0.3132  1182.5841  0.195679 -367.188378 -367.180163 -367.179219 -367.220711  33.431 -2087.591921 -2101.990115 -2114.438011 -1938.517746
89794    gdb_89795              CC1CC2(CC2)C2OC12       3.12207    1.346850    1.122490   1.8073   82.23 -0.2536  0.0923  0.3460  1173.3269  0.183301 -387.077913 -387.069727 -387.068783 -387.110384  32.733 -2030.545078 -2044.072917 -2055.927817 -1888.295063
89795    gdb_89796              CC1CC2(CN2)C2CN12       3.17024    1.357250    1.130460   2.0363   82.16 -0.2293  0.0762  0.3055  1158.1588  0.184578 -383.229008 -383.220976 -383.220032 -383.261205  32.456 -1964.483440 -1978.107288 -1989.962188 -1821.701298
89796    gdb_89797              CC1CC2(CN2)C2NC12       3.09700    1.353510    1.119530   1.9931   82.40 -0.2333  0.0767  0.3101  1167.4952  0.184937 -383.234109 -383.226036 -383.225092 -383.266402  32.534 -1967.684364 -1981.282484 -1993.137384 -1824.962462
89797    gdb_89798              CC1CC2(CN2)C2OC12       3.17132    1.354740    1.126360   2.9261   78.51 -0.2415  0.0785  0.3200  1147.9947  0.172157 -403.118346 -403.110344 -403.109400 -403.150659  31.767 -1907.312978 -1920.067098 -1931.329002 -1771.341190
89798    gdb_89799              CC1CC2(CO2)C2CC12       3.03684    1.349610    1.107090   2.0406   81.90 -0.2516  0.0797  0.3313  1174.6086  0.183479 -387.076186 -387.068076 -387.067132 -387.108543  32.644 -2029.461370 -2043.036900 -2054.891800 -1887.139819
89799    gdb_89800              CC1CC2(CO2)C2CN12       3.22806    1.357860    1.130900   1.1844   78.44 -0.2327  0.0793  0.3120  1139.5598  0.171722 -403.112427 -403.104470 -403.103525 -403.144646  31.765 -1903.598752 -1916.381111 -1927.642387 -1767.567979
89800    gdb_89801              CC1CC2(CO2)C2NC12       3.15359    1.353050    1.118990   2.9732   78.62 -0.2354  0.0714  0.3068  1149.6089  0.172084 -403.117191 -403.109202 -403.108258 -403.149477  31.839 -1906.588205 -1919.350483 -1930.612387 -1770.599475
89801    gdb_89802              CC1CC2(CO2)C2OC12       3.23068    1.355210    1.126450   3.1981   74.78 -0.2543  0.0759  0.3302  1129.7874  0.159295 -423.000922 -422.993006 -422.992061 -423.033236  31.066 -1845.899300 -1857.818833 -1868.487114 -1716.665704
89802    gdb_89803              CC1OC2(CC2)C2CC12       2.90705    1.472800    1.181390   1.3525   82.93 -0.2268  0.0855  0.3123  1135.9064  0.182942 -387.076483 -387.068332 -387.067387 -387.108772  33.005 -2029.647740 -2043.197542 -2055.051814 -1887.283518
89803    gdb_89804              CC1OC2(CC2)C2NC12       3.00136    1.472700    1.190720   2.5757   79.86 -0.2236  0.0732  0.2968  1113.9078  0.171457 -403.114818 -403.106777 -403.105833 -403.147120  32.200 -1905.099126 -1917.828774 -1929.090678 -1769.120436
89804    gdb_89805              CC1OC2(CC2)C2OC12       3.07085    1.474580    1.199320   1.9954   75.98 -0.2344  0.0876  0.3221  1093.5653  0.158693 -422.998869 -422.990907 -422.989963 -423.031177  31.416 -1844.611024 -1856.501692 -1867.170600 -1715.373663
89805    gdb_89806              OC1CC2(CC2)C2CC12       3.01075    1.350440    1.112040   1.3228   82.13 -0.2444  0.0752  0.3196  1163.4403  0.183871 -387.073426 -387.065286 -387.064342 -387.105768  33.117 -2027.729445 -2041.286149 -2053.141050 -1885.398481
89806    gdb_89807              OC1CC2(CC2)C2NC12       3.14172    1.349240    1.127440   2.2503   78.35 -0.2329  0.0721  0.3051  1136.6183  0.172927 -403.118265 -403.110386 -403.109441 -403.150478  31.989 -1907.262150 -1920.093454 -1931.354730 -1771.227611
89807    gdb_89808              OC1CC2(CC2)C2OC12       3.19929    1.351170    1.131810   1.9050   74.55 -0.2502  0.0778  0.3280  1118.8022  0.160042 -423.001769 -422.993925 -422.992981 -423.034038  31.315 -1846.430800 -1858.395514 -1869.064422 -1717.168966
89808    gdb_89809              OC1CC2(CC2)N2CC12       3.14870    1.380270    1.147110   1.9567   78.66 -0.2304  0.0666  0.2971  1122.6994  0.172027 -403.110533 -403.102536 -403.101592 -403.142757  32.269 -1902.410250 -1915.167508 -1926.429412 -1766.382614
89809    gdb_89810              OC1CC2(CN2)C2NC12       3.19575    1.356730    1.131660   1.3951   74.69 -0.2401  0.0703  0.3104  1111.0405  0.161836 -419.159622 -419.151940 -419.150996 -419.191661  30.988 -1784.609868 -1796.675611 -1807.344519 -1654.843517
89810    gdb_89811              OC1CC2(CN2)C2OC12       3.21911    1.365140    1.130070   3.8871   71.33 -0.2452  0.0607  0.3059  1096.5579  0.148531 -439.038793 -439.031030 -439.030086 -439.070896  30.584 -1721.059522 -1732.185884 -1742.261796 -1598.070895
89811    gdb_89812              OC1CC2(CO2)C2CC12       3.11947    1.356140    1.115490   2.2691   74.78 -0.2546  0.0689  0.3235  1119.9592  0.159985 -422.999266 -422.991403 -422.990459 -423.031462  31.405 -1844.860145 -1856.812936 -1867.481844 -1715.552503
89812    gdb_89813              OC1CC2(CO2)C2NC12       3.25033    1.356980    1.130950   2.6933   70.97 -0.2457  0.0643  0.3100  1093.2352  0.148957 -439.042426 -439.034823 -439.033879 -439.074470  30.303 -1723.339262 -1734.566025 -1744.641937 -1600.313612
89813    gdb_89814              OC1CC2(CO2)C2OC12       3.31060    1.360060    1.135710   2.3926   67.23 -0.2617  0.0692  0.3309  1075.4202  0.136010 -458.924490 -458.916921 -458.915977 -458.956587  29.646 -1661.604299 -1671.963845 -1681.446761 -1545.349472
89814    gdb_89815               CC1=CC2(CC2)CC1O       2.85531    1.239650    1.006800   1.4593   86.97 -0.2237  0.0203  0.2439  1268.7604  0.182298 -387.096369 -387.087307 -387.086363 -387.130092  35.095 -2042.126384 -2055.104525 -2066.959425 -1900.662010
89815    gdb_89816               CC1=CC2(CN2)CC1O       2.90063    1.247770    1.009440   2.2552   83.80 -0.2257  0.0095  0.2352  1242.9240  0.171104 -403.139417 -403.130494 -403.129549 -403.173292  34.147 -1920.535220 -1932.711405 -1943.972681 -1785.543602
89816    gdb_89817               CC1=CC2(CO2)CC1O       2.97603    1.236340    0.992800   1.7465   79.46 -0.2445  0.0042  0.2487  1234.1770  0.158251 -423.022529 -423.013679 -423.012735 -423.056689  33.434 -1859.457887 -1870.791327 -1881.460235 -1731.382672
89817    gdb_89818               CC1CC2(CC2)C=C1C       2.89263    1.199020    0.945220   0.3340   94.56 -0.2102  0.0328  0.2430  1354.1978  0.205550 -351.170323 -351.160977 -351.160033 -351.204210  36.425 -2224.866417 -2239.444079 -2252.484971 -2070.390017
89818    gdb_89819               CC1CC2(CN2)C=C1C       2.94221    1.202320    0.946440   1.8386   90.48 -0.2171  0.0262  0.2433  1328.5532  0.194409 -367.212211 -367.203050 -367.202105 -367.245893  35.474 -2102.547343 -2116.351914 -2128.799182 -1954.319677
89819    gdb_89820               CC1CC2(CO2)C=C1C       2.95836    1.207930    0.950800   2.2513   86.75 -0.2304  0.0163  0.2466  1306.6212  0.181632 -387.097075 -387.087980 -387.087036 -387.130974  34.748 -2042.569405 -2055.526839 -2067.381739 -1901.215473
89820    gdb_89821               CC1OC2(CC2)C=C1C       2.93057    1.283020    1.009210   1.5288   88.09 -0.2047  0.0231  0.2278  1267.9420  0.180993 -387.094836 -387.085663 -387.084719 -387.128620  35.218 -2041.164413 -2054.072900 -2065.927800 -1899.738317
89821    gdb_89822               CC1CC2(CC2)CC1=O       2.71970    1.330900    1.090170   2.6634   82.10 -0.2326 -0.0143  0.2183  1198.8954  0.182580 -387.117999 -387.109281 -387.108337 -387.151518  33.903 -2055.699404 -2068.893408 -2080.748308 -1914.107018
89822    gdb_89823               CC1CC2(CC2)NC1=O       3.09079    1.253780    0.993410   3.6029   80.50 -0.2315  0.0353  0.2668  1242.1228  0.171578 -403.190645 -403.181986 -403.181042 -403.223914  33.543 -1952.681251 -1965.023098 -1976.285002 -1817.309362
89823    gdb_89824               CC1CC2(CC2)OC1=N       2.75045    1.408570    1.131440   2.9283   80.58 -0.2429  0.0302  0.2731  1158.4494  0.171533 -403.164684 -403.156218 -403.155274 -403.197790  32.962 -1936.390490 -1948.853446 -1960.115350 -1800.916317
89824    gdb_89825               CC1CC2(CC2)OC1=O       3.12721    1.295360    1.023130   4.0663   76.09 -0.2607  0.0143  0.2750  1203.5109  0.159247 -423.068990 -423.060649 -423.059705 -423.101972  32.075 -1888.612582 -1900.265424 -1910.934332 -1759.798162
89825    gdb_89826               CC1CC2(CN2)CC1=O       2.76306    1.351580    1.106130   3.4852   78.65 -0.2327 -0.0173  0.2153  1166.2897  0.171285 -403.159708 -403.151122 -403.150177 -403.193201  33.026 -1933.268005 -1945.655660 -1956.916937 -1798.036678
89826    gdb_89827               CC1CC2(CO2)CC1=O       2.78142    1.371590    1.120550   3.0068   75.11 -0.2393 -0.0210  0.2182  1140.4409  0.158369 -423.043553 -423.035038 -423.034094 -423.077031  32.386 -1872.650636 -1884.194291 -1894.863199 -1744.147460
89827    gdb_89828               CC1OC2(CC2)CC1=O       2.84202    1.386240    1.116380   1.7313   75.57 -0.2423 -0.0244  0.2179  1143.8799  0.157962 -423.040379 -423.031847 -423.030903 -423.073718  32.730 -1870.658922 -1882.191910 -1892.860818 -1742.068523
89828    gdb_89829               CN1CC2(CC2)CC1=O       3.17102    1.248420    0.995010   3.6013   80.67 -0.2346  0.0374  0.2720  1238.0070  0.171895 -403.186572 -403.177891 -403.176946 -403.220064  32.722 -1950.125407 -1962.453449 -1973.714725 -1814.893452
89829    gdb_89830               CN1CC2(CC2)NC1=O       3.26562    1.287320    1.020620   3.7942   77.57 -0.2257  0.0616  0.2872  1199.6253  0.160436 -419.243196 -419.234638 -419.233694 -419.276327  32.399 -1837.053305 -1848.569350 -1859.238258 -1707.972194
89830    gdb_89831               CN1CC2(CC2)OC1=O       3.31588    1.316140    1.036970   4.6492   73.61 -0.2435  0.0573  0.3008  1172.2150  0.147903 -439.123455 -439.115010 -439.114066 -439.156906  31.109 -1774.185689 -1784.884090 -1794.960002 -1652.042944
89831    gdb_89832               CN1CC2(CN2)CC1=O       3.23000    1.255010    0.996210   4.4290   77.23 -0.2379  0.0337  0.2716  1213.6960  0.160508 -419.227340 -419.218791 -419.217847 -419.260793  31.866 -1827.103523 -1838.625215 -1849.294123 -1698.224469
89832    gdb_89833               CN1CC2(CO2)CC1=O       3.27340    1.260910    0.997760   3.7628   73.56 -0.2422  0.0299  0.2721  1193.5690  0.147611 -439.111105 -439.102628 -439.101683 -439.144563  31.231 -1766.435952 -1777.114273 -1787.189558 -1644.297601
89833    gdb_89834               NC1CC2(CC2)OC1=O       3.14583    1.304570    1.029180   3.1262   72.37 -0.2430  0.0092  0.2522  1172.7854  0.148535 -439.111427 -439.103201 -439.102256 -439.144275  31.593 -1766.638010 -1777.473836 -1787.549120 -1644.116878
89834    gdb_89835               OC1CC2(CC2)CC1=O       3.19334    1.226300    0.988800   2.7195   75.40 -0.2512 -0.0284  0.2229  1213.9157  0.159062 -423.044181 -423.035882 -423.034937 -423.077133  32.436 -1873.044712 -1884.723909 -1895.392190 -1744.211466
89835    gdb_89836               OC1CC2(CC2)NC1=O       3.25840    1.258050    1.006330   3.7886   73.15 -0.2446  0.0231  0.2676  1183.3671  0.148345 -439.114668 -439.106482 -439.105538 -439.147395  31.935 -1768.671767 -1779.532693 -1789.608605 -1646.074706
89836    gdb_89837               OC1CC2(CC2)OC1=N       3.25332    1.298400    1.032560   2.7250   73.82 -0.2567  0.0187  0.2754  1165.3160  0.148006 -439.090634 -439.082565 -439.081621 -439.123245  31.587 -1753.590216 -1764.524560 -1774.600472 -1630.920364
89837    gdb_89838               OC1CC2(CC2)OC1=O       3.26544    1.303610    1.036610   3.3253   68.84 -0.2719  0.0014  0.2734  1145.2232  0.135841 -458.991129 -458.983188 -458.982244 -459.023684  30.616 -1703.420871 -1713.546984 -1723.029900 -1587.453443
89838    gdb_89839               OC1CC2(CN2)CC1=O       3.25480    1.222710    0.984120   2.3274   71.98 -0.2512 -0.0325  0.2187  1193.5422  0.147827 -439.085556 -439.077416 -439.076472 -439.118444  31.510 -1750.403725 -1761.293516 -1771.369428 -1627.907693
89839    gdb_89840               OC1CC2(CO2)CC1=O       3.29986    1.219050    0.979250   2.3041   68.11 -0.2577 -0.0374  0.2203  1178.2268  0.134848 -458.967732 -458.959636 -458.958692 -459.000706  30.898 -1688.739043 -1698.767892 -1708.250808 -1573.034541
89840    gdb_89841                CC1CC2(CC2)CC1C       2.71986    1.219210    1.032940   0.2574   92.15 -0.2577  0.0798  0.3375  1323.5630  0.229699 -352.367787 -352.358302 -352.357358 -352.401982  37.537 -2348.434235 -2364.701778 -2378.928662 -2180.780145
89841    gdb_89842                CC1CC2(CC2)CC1O       2.78117    1.266100    1.093920   1.5688   85.04 -0.2512  0.0730  0.3242  1241.9492  0.206320 -388.295240 -388.286045 -388.285101 -388.329057  36.242 -2166.577106 -2181.248894 -2194.289786 -2011.800757
89842    gdb_89843                CC1CC2(CC2)OC1C       2.90939    1.252720    1.023770   1.4778   86.07 -0.2205  0.0819  0.3025  1285.1960  0.205373 -388.294346 -388.285082 -388.284138 -388.328362  36.272 -2166.016113 -2180.644603 -2193.685495 -2011.364638
89843    gdb_89844                CC1CC2(CO2)CC1C       2.76572    1.258990    1.073740   1.8292   84.96 -0.2535  0.0721  0.3257  1255.3196  0.205737 -388.294909 -388.285737 -388.284792 -388.328669  35.908 -2166.369401 -2181.055622 -2194.095886 -2011.557283
89844    gdb_89845                CC1CC2(CO2)CC1O       2.78052    1.346700    1.168880   2.7899   77.92 -0.2549  0.0681  0.3230  1159.4256  0.182535 -424.222906 -424.214094 -424.213150 -424.256202  34.483 -1984.853638 -1997.988028 -2009.842929 -1842.865294
89845    gdb_89846                CC1OC2(CC2)CC1O       2.90259    1.298910    1.059580   1.8642   79.09 -0.2276  0.0676  0.2952  1218.9409  0.181893 -424.219791 -424.210799 -424.209854 -424.253988  34.835 -1982.898947 -1995.920386 -2007.774659 -1841.475989
89846    gdb_89847                OC1CC2(CC2)CC1O       2.84485    1.292280    1.134380   2.5285   77.54 -0.2470  0.0680  0.3151  1170.1392  0.183464 -424.222449 -424.213851 -424.212907 -424.255860  34.302 -1984.566866 -1997.835544 -2009.690444 -1842.650686
89847    gdb_89848                OC1CC2(CN2)CC1O       2.88908    1.326380    1.168700   3.0869   74.09 -0.2460  0.0645  0.3105  1128.5829  0.172556 -440.264464 -440.256171 -440.255227 -440.297249  33.172 -1862.327485 -1874.898373 -1886.160277 -1726.395858
89848    gdb_89849                OC1CC2(CO2)CC1O       2.83076    1.385780    1.221850   3.2745   70.54 -0.2514  0.0639  0.3153  1086.1244  0.159748 -460.150352 -460.142199 -460.141255 -460.183017  32.432 -1802.992117 -1814.762303 -1825.431211 -1673.722753
89849    gdb_89850               CC1CC2(CC2)CC=C1       2.71474    1.335440    1.036260   0.0836   91.34 -0.2357  0.0304  0.2662  1264.4957  0.207255 -351.168088 -351.159472 -351.158527 -351.200901  34.820 -2223.463935 -2238.499678 -2251.539943 -2068.313590
89850    gdb_89851               CC1CC2(CC2)OC=N1       3.06896    1.352650    1.072500   2.0309   80.56 -0.2392  0.0272  0.2665  1182.7577  0.171793 -403.157220 -403.148993 -403.148049 -403.189864  32.374 -1931.706763 -1944.319694 -1955.581598 -1795.942681
89851    gdb_89852               CC1CC2(CO2)CC=C1       2.78801    1.327120    1.024430   1.7971   83.86 -0.2446  0.0217  0.2663  1230.9028  0.183364 -387.093895 -387.085528 -387.084584 -387.126635  33.151 -2040.573927 -2053.988187 -2065.843087 -1898.492711
89852    gdb_89853               CC1OC2(CC2)CC=C1       2.70052    1.477730    1.118620   1.0094   84.50 -0.2401  0.0238  0.2639  1172.3372  0.182681 -387.090212 -387.081790 -387.080845 -387.122895  33.619 -2038.262811 -2051.642558 -2063.496831 -1896.145828
89853    gdb_89854               OC1CC2(CC2)CC=C1       2.75654    1.338520    1.040090   1.7113   83.73 -0.2416  0.0167  0.2584  1210.9529  0.183915 -387.092573 -387.084253 -387.083309 -387.125131  33.555 -2039.744360 -2053.188113 -2065.043013 -1897.548938
89854    gdb_89855               OC1CC2(CN2)CC=C1       2.79422    1.335210    1.034960   0.5106   80.22 -0.2419  0.0121  0.2540  1191.2187  0.172728 -403.134785 -403.126614 -403.125669 -403.167306  32.619 -1917.628598 -1930.276670 -1941.537946 -1781.787333
89855    gdb_89856               OC1CC2(CO2)CC=C1       2.46257    1.700130    1.259320   3.0123   76.10 -0.2461  0.0144  0.2606  1047.5336  0.160307 -423.020011 -423.012091 -423.011146 -423.052164  31.624 -1857.877819 -1869.794842 -1880.463123 -1728.543194
89856    gdb_89857               CC1CC2(C1)NC2C#C       2.70585    1.194190    0.974720   1.8562   86.31 -0.2392  0.0353  0.2745  1286.5681  0.169569 -365.944847 -365.935747 -365.934803 -365.978825  35.002 -1935.116647 -1947.182390 -1958.444294 -1800.445685
89857    gdb_89858               CC1CC2(C1)NC2C#N       2.74614    1.189550    0.976520   5.0189   80.79 -0.2677  0.0141  0.2819  1261.7653  0.159300 -382.051631 -382.042884 -382.041940 -382.085544  32.900 -1853.520396 -1864.918470 -1875.587378 -1725.186021
89858    gdb_89859               CC1CC2(C1)OC2C#C       2.83779    1.167730    0.969400   1.9138   82.34 -0.2562  0.0189  0.2751  1277.7889  0.156808 -385.829086 -385.820091 -385.819147 -385.862935  34.271 -1874.746516 -1885.989595 -1896.658503 -1746.732170
89859    gdb_89860               CC1CC2(C1)OC2C#N       2.87847    1.164670    0.971150   4.1707   76.94 -0.2893 -0.0038  0.2855  1252.7701  0.146444 -401.933798 -401.925135 -401.924191 -401.967637  32.226 -1791.850067 -1802.412298 -1812.488210 -1670.206820
89860    gdb_89861               CC1CC2(CC2C#C)C1       3.25279    1.000980    0.867320   1.0846   90.65 -0.2341  0.0508  0.2850  1418.2311  0.180826 -349.904445 -349.895100 -349.894156 -349.938757  35.987 -2058.368199 -2071.169383 -2083.024283 -1917.529452
89861    gdb_89862               CC1CC2(CC2C#C)O1       3.02718    1.124680    0.955950   1.4739   83.16 -0.2239  0.0477  0.2716  1294.4832  0.156845 -385.831248 -385.822197 -385.821253 -385.865219  34.494 -1876.103190 -1887.311129 -1897.980037 -1748.165400
89862    gdb_89863               CC1CC2(CC2C#N)C1       3.32903    0.994720    0.867530   4.4715   85.13 -0.2735  0.0313  0.3047  1392.6028  0.170765 -366.013067 -366.004138 -366.003194 -366.047119  33.747 -1977.925311 -1990.098358 -2001.360262 -1843.300785
89863    gdb_89864               CC1CC2(CC2C#N)O1       3.04175    1.131900    0.963830   3.6093   77.78 -0.2481  0.0283  0.2764  1262.7731  0.146712 -401.939352 -401.930700 -401.929756 -401.973132  32.276 -1795.335252 -1805.904386 -1815.980298 -1673.654982
89864    gdb_89865               CN1CC2(C1)NC2C#C       3.71889    0.997400    0.878640   1.5881   84.59 -0.2174  0.0329  0.2503  1366.5166  0.157820 -381.976401 -381.967417 -381.966473 -382.010111  33.968 -1806.312894 -1817.562248 -1828.231156 -1677.851134
89865    gdb_89866               CN1CC2(C1)NC2C#N       3.77198    0.996210    0.880640   5.0802   79.03 -0.2296  0.0116  0.2412  1338.9468  0.147534 -398.082556 -398.073926 -398.072982 -398.116126  31.887 -1724.321941 -1734.904253 -1744.980165 -1602.149704
89866    gdb_89867               CN1CC2(C1)OC2C#C       3.76562    0.996250    0.876410   2.2809   80.25 -0.2182  0.0155  0.2337  1351.4164  0.144908 -401.858884 -401.849938 -401.848994 -401.892728  33.313 -1744.840858 -1755.225504 -1765.301416 -1623.200748
89867    gdb_89868               CN1CC2(C1)OC2C#N       3.84512    0.992210    0.876570   3.8781   74.94 -0.2316 -0.0078  0.2237  1325.7912  0.134544 -417.962863 -417.954256 -417.953311 -417.996583  31.286 -1661.484445 -1671.192636 -1680.674925 -1546.143898
89868    gdb_89869               CN1CC2(CC2C#N)C1       3.49355    1.029750    0.895880   4.5900   82.48 -0.2236  0.0269  0.2505  1339.2946  0.159075 -382.044061 -382.035293 -382.034349 -382.077717  32.647 -1848.770153 -1860.155049 -1870.823957 -1720.274508
89869    gdb_89870               OC1CC2(C1)NC2C#C       3.63857    0.961110    0.849080   1.8603   79.50 -0.2423  0.0318  0.2741  1363.3602  0.145866 -401.868317 -401.859431 -401.858487 -401.902205  33.928 -1750.760150 -1761.182447 -1771.258359 -1629.147651
89870    gdb_89871               OC1CC2(C1)NC2C#N       3.73601    0.954150    0.848040   4.2390   74.11 -0.2698  0.0106  0.2804  1338.4614  0.135587 -417.974765 -417.966251 -417.965307 -418.008418  31.837 -1668.953057 -1678.719607 -1688.202523 -1553.570467
89871    gdb_89872               OC1CC2(C1)OC2C#C       2.92672    1.168950    0.977240   2.0211   75.48 -0.2568  0.0185  0.2753  1226.1423  0.133108 -421.752100 -421.743355 -421.742411 -421.785863  33.081 -1690.103875 -1699.726098 -1709.209014 -1575.150501
89872    gdb_89873               OC1CC2(C1)OC2C#N       2.93414    1.185100    0.990690   3.8322   70.08 -0.2802 -0.0041  0.2761  1190.7101  0.122831 -437.856726 -437.848361 -437.847417 -437.890281  30.977 -1607.153460 -1616.124957 -1625.014877 -1498.446939
89873    gdb_89874               OC1CC2(CC2C#C)C1       3.41541    0.982510    0.858290   0.8156   82.98 -0.2395  0.0449  0.2844  1369.4695  0.157429 -385.828809 -385.819812 -385.818867 -385.862630  34.714 -1874.572696 -1885.814520 -1896.482800 -1746.540780
89874    gdb_89875               OC1CC2(CC2C#N)C1       3.49156    0.977250    0.858860   3.4636   77.53 -0.2717  0.0251  0.2968  1343.1675  0.147272 -401.936957 -401.928347 -401.927402 -401.970604  32.522 -1793.832368 -1804.427857 -1814.503142 -1672.068639
89875    gdb_89876               CC1CC2(C1)NC2C=O       3.53104    0.893070    0.816120   3.6695   81.99 -0.2435 -0.0234  0.2201  1471.7409  0.169520 -403.126102 -403.116983 -403.116039 -403.160602  33.961 -1912.179938 -1924.233131 -1935.495035 -1777.580512
89876    gdb_89877               CC1CC2(C1)OC2C=O       2.77748    1.092980    0.922670   3.0501   77.22 -0.2570 -0.0397  0.2173  1322.3856  0.156870 -423.008559 -422.999608 -422.998664 -423.042890  33.140 -1850.691586 -1861.961648 -1872.630556 -1722.723676
89877    gdb_89878               CC1CC2(CC2C=O)C1       3.47137    0.887760    0.810140   3.6065   85.89 -0.2421 -0.0144  0.2277  1495.6321  0.181112 -387.084963 -387.075759 -387.074815 -387.119320  34.650 -2034.969016 -2047.858051 -2059.712951 -1893.902483
89878    gdb_89879               CC1CC2(CC2C=O)O1       2.99312    1.035460    0.901420   3.5708   78.59 -0.2354 -0.0195  0.2159  1350.4333  0.157038 -423.010380 -423.001431 -423.000487 -423.044695  33.178 -1851.834280 -1863.105596 -1873.774504 -1723.856329
89879    gdb_89880               CC1CC2(CN2C=O)C1       4.30345    0.879170    0.821940   3.9144   82.18 -0.2478  0.0038  0.2516  1456.7382  0.169936 -403.137637 -403.128626 -403.127682 -403.171745  33.534 -1919.418254 -1931.539218 -1942.801122 -1784.572845
89880    gdb_89881               CN1CC2(C1)NC2C=O       3.81257    0.907080    0.835360   3.6933   79.29 -0.2254 -0.0283  0.1971  1426.3605  0.157911 -419.157223 -419.148286 -419.147342 -419.191293  32.829 -1783.104474 -1794.382693 -1805.051601 -1654.612594
89881    gdb_89882               CN1CC2(C1)OC2C=O       3.89570    0.903440    0.831230   2.5599   75.35 -0.2278 -0.0430  0.1848  1412.8756  0.144956 -439.038592 -439.029713 -439.028769 -439.072670  32.196 -1720.933392 -1731.359454 -1741.435366 -1599.184096
89882    gdb_89883               CN1CC2(C1)CN2C=O       4.41270    0.916760    0.853050   3.7635   79.44 -0.2261 -0.0017  0.2244  1396.0921  0.158127 -419.167550 -419.158648 -419.157703 -419.201561  32.485 -1789.584759 -1800.884942 -1811.553222 -1661.055856
89883    gdb_89884               OC1CC2(C1)NC2C=O       3.77341    0.872440    0.805100   2.3357   74.42 -0.2486 -0.0285  0.2200  1424.1384  0.146109 -439.049558 -439.040790 -439.039846 -439.083539  32.698 -1727.814656 -1738.310372 -1748.386284 -1606.004491
89884    gdb_89885               OC1CC2(C1)OC2C=O       3.98247    0.868100    0.805620   1.7785   70.89 -0.2603 -0.0421  0.2183  1408.2256  0.133056 -458.931561 -458.922842 -458.921897 -458.965591  32.111 -1666.041415 -1675.679326 -1685.161614 -1550.999563
89885    gdb_89886               OC1CC2(CC2C=O)C1       3.65352    0.872510    0.802020   2.1143   78.24 -0.2472 -0.0197  0.2275  1444.1103  0.157733 -423.009054 -423.000202 -422.999258 -423.042987  33.364 -1851.002203 -1862.334388 -1873.003296 -1722.784544
89886    gdb_89887               OC1CC2(CN2C=O)C1       4.36826    0.883610    0.823720   4.3532   74.83 -0.2490  0.0018  0.2508  1393.2249  0.146310 -439.060982 -439.052225 -439.051281 -439.094878  32.362 -1734.983319 -1745.485937 -1755.561849 -1613.119816
89887    gdb_89888              CC1CC2(C1)CN1CC21       4.54377    0.999080    0.964980   1.7519   86.08 -0.2265  0.0775  0.3040  1334.7258  0.194884 -367.158297 -367.149920 -367.148976 -367.191249  33.288 -2068.715823 -2083.012360 -2095.460256 -1920.030075
89888    gdb_89889              CC1CC2(C1)OC1CC21       3.61071    1.199880    1.110720   1.5000   82.05 -0.2289  0.0735  0.3024  1198.0590  0.182104 -387.042520 -387.034264 -387.033319 -387.075266  32.915 -2008.335652 -2021.819565 -2033.673838 -1866.258202
89889    gdb_89890              CC1CC2(CC3CC23)C1       4.33346    1.008670    0.969450   0.1868   89.97 -0.2450  0.0876  0.3326  1351.7317  0.206378 -351.121266 -351.112736 -351.111792 -351.154302  34.271 -2194.082708 -2209.172417 -2222.213309 -2039.072298
89890    gdb_89891              CC1CC2(CC3CC23)O1       4.09023    1.107020    1.059710   1.2990   82.70 -0.2333  0.0841  0.3174  1245.7522  0.182406 -387.052960 -387.044652 -387.043708 -387.086083  32.771 -2014.886846 -2028.338129 -2040.193029 -1873.045967
89891    gdb_89892              CC1CC2(CC3NC23)C1       4.39868    1.012720    0.972330   1.4976   86.68 -0.2226  0.0844  0.3070  1327.8129  0.194956 -367.158913 -367.150498 -367.149553 -367.191916  33.529 -2069.102368 -2083.375061 -2095.822329 -1920.448624
89892    gdb_89893              CC1CC2(CC3NC23)O1       4.09970    1.123080    1.070070   0.7176   79.23 -0.2292  0.0725  0.3017  1216.0232  0.170971 -403.090177 -403.081986 -403.081042 -403.123204  32.051 -1889.636677 -1902.272198 -1913.534102 -1754.112931
89893    gdb_89894              CC1CC2(CC3OC23)C1       4.44785    1.013410    0.973420   1.8613   82.54 -0.2457  0.0822  0.3279  1306.6615  0.182160 -387.042656 -387.034321 -387.033376 -387.075661  32.801 -2008.420993 -2021.855333 -2033.709606 -1866.506068
89894    gdb_89895              CC1CC2(CC3OC23)O1       4.12689    1.129050    1.075230   0.9899   75.16 -0.2381  0.0745  0.3126  1192.9341  0.158193 -422.973025 -422.964924 -422.963979 -423.006024  31.301 -1828.393681 -1840.197125 -1850.865406 -1699.589929
89895    gdb_89896              CC1CC2(CN3CC23)O1       4.25097    1.099420    1.061300   2.8764   78.85 -0.2285  0.0759  0.3045  1225.5626  0.170807 -403.088664 -403.080501 -403.079557 -403.121669  31.831 -1888.687256 -1901.340347 -1912.602251 -1753.149704
89896    gdb_89897              CN1CC2(C1)OC1CC21       4.72680    1.065910    1.027900   0.9273   80.06 -0.2154  0.0803  0.2957  1246.6992  0.170503 -403.075872 -403.067755 -403.066811 -403.108466  31.779 -1880.660161 -1893.342118 -1904.604022 -1744.864703
89897    gdb_89898              OC1CC2(C1)CN1CC21       4.65368    0.999510    0.966910   2.2775   78.72 -0.2278  0.0712  0.2990  1273.7422  0.171399 -403.082373 -403.074279 -403.073335 -403.115022  32.075 -1884.739597 -1897.435986 -1908.697890 -1748.978652
89898    gdb_89899              OC1CC2(C1)OC1CC21       3.58209    1.256580    1.152720   1.3674   75.04 -0.2300  0.0690  0.2989  1120.6993  0.158660 -422.966745 -422.958838 -422.957893 -422.999086  31.580 -1824.452925 -1836.378106 -1847.046386 -1695.236271
89899    gdb_89900              OC1CC2(CC3CC23)C1       4.43576    1.008960    0.971370   1.1616   82.53 -0.2431  0.0776  0.3207  1290.9894  0.182880 -387.045507 -387.037252 -387.036308 -387.078276  33.072 -2010.210021 -2023.694562 -2035.549462 -1868.147004
89900    gdb_89901              OC1CC2(CC3CN23)C1       3.27607    1.383640    1.221930   3.0024   78.64 -0.2412  0.0738  0.3150  1086.5814  0.171804 -403.087437 -403.079691 -403.078747 -403.119370  31.677 -1887.917302 -1900.832065 -1912.093969 -1751.707061
89901    gdb_89902              OC1CC2(CC3NC23)C1       4.51734    1.008730    0.969700   2.5692   78.92 -0.2276  0.0786  0.3063  1269.2126  0.171562 -403.083644 -403.075561 -403.074617 -403.116266  32.280 -1885.537161 -1898.240453 -1909.502357 -1749.759273
89902    gdb_89903              OC1CC2(CC3OC23)C1       4.55746    1.013890    0.975510   1.4839   75.17 -0.2466  0.0736  0.3202  1245.8053  0.158662 -422.966912 -422.958856 -422.957912 -422.999639  31.595 -1824.557719 -1836.389401 -1847.058309 -1695.583284
89903    gdb_89904               CC1CC2(CC12)NC=O       4.31175    0.948180    0.915600   3.6806   81.05 -0.2394  0.0290  0.2685  1356.1503  0.170928 -403.148183 -403.139263 -403.138319 -403.182228  33.617 -1926.035964 -1938.214031 -1949.475935 -1791.151022
89904    gdb_89905               CC1CC2(CC12)OC=N       5.13188    0.865870    0.824310   3.2540   82.19 -0.2554  0.0233  0.2787  1455.6381  0.170114 -403.117179 -403.108147 -403.107203 -403.151407  33.702 -1906.580675 -1918.688461 -1929.950365 -1771.810567
89905    gdb_89906               CC1CC2(CC12)OC=O       5.22060    0.858830    0.817280   3.9976   77.15 -0.2634  0.0049  0.2683  1434.1659  0.157903 -423.020208 -423.011382 -423.010437 -423.054087  32.710 -1858.001438 -1869.349939 -1880.018219 -1729.749894
89906    gdb_89907               CC1CC2(CC=O)CC12       4.15084    0.866440    0.805560   2.7665   83.95 -0.2390 -0.0198  0.2192  1484.9715  0.181086 -387.076990 -387.067716 -387.066771 -387.111745  34.490 -2029.965887 -2042.810996 -2054.665269 -1889.149102
89907    gdb_89908               CC1CC2(CC=O)CN12       4.45272    0.874000    0.817270   2.2713   80.07 -0.2384 -0.0261  0.2123  1449.7912  0.169385 -403.116446 -403.107292 -403.106348 -403.151228  33.702 -1906.120711 -1918.151941 -1929.413845 -1771.698243
89908    gdb_89909               CC1CC2(CC=O)NC12       4.67248    0.848460    0.820170   2.9710   80.47 -0.2287 -0.0243  0.2045  1460.9968  0.169510 -403.116546 -403.107342 -403.106398 -403.151427  33.807 -1906.183462 -1918.183316 -1929.445220 -1771.823117
89909    gdb_89910               CC1CC2(CC=O)OC12       4.47873    0.872260    0.828220   2.9127   76.60 -0.2471 -0.0271  0.2200  1432.7156  0.156728 -423.003049 -422.993948 -422.993003 -423.037795  33.122 -1847.234011 -1858.409947 -1869.078227 -1719.526517
89910    gdb_89911               CC1OC2(CC=O)CC12       4.44652    0.889090    0.840670   3.3661   76.73 -0.2368 -0.0218  0.2150  1413.9675  0.156685 -422.998171 -422.989060 -422.988116 -423.032993  33.212 -1844.173022 -1855.342683 -1866.011591 -1716.513219
89911    gdb_89912               CN1CC2(CC12)NC=O       4.51018    0.963080    0.933530   2.7598   78.05 -0.2110  0.0253  0.2363  1316.3011  0.158868 -419.178463 -419.169598 -419.168654 -419.212582  32.812 -1796.432765 -1807.756165 -1818.425073 -1667.971633
89912    gdb_89913               CN1CC2(CC12)OC=N       5.38249    0.881650    0.836340   3.7008   79.28 -0.2161  0.0188  0.2349  1416.1229  0.158139 -419.145934 -419.137010 -419.136065 -419.180066  32.856 -1776.020525 -1787.306902 -1797.975182 -1647.567550
89913    gdb_89914               CN1CC2(CC12)OC=O       5.47214    0.874590    0.829260   4.0035   74.28 -0.2226 -0.0001  0.2225  1394.5326  0.145925 -439.048735 -439.040009 -439.039065 -439.082557  31.865 -1727.298216 -1737.820287 -1747.896199 -1605.388278
89914    gdb_89915               CN1CC2(CC=O)CC12       4.34262    0.878010    0.814580   2.7183   80.95 -0.2128 -0.0233  0.1895  1449.0858  0.169189 -403.107180 -403.098019 -403.097075 -403.141869  33.613 -1900.306212 -1912.333050 -1923.594954 -1765.825386
89915    gdb_89916               OC1CC2(CC12)NC=O       4.39237    0.957190    0.924900   4.3082   73.82 -0.2434  0.0273  0.2706  1291.5116  0.147303 -439.073014 -439.064330 -439.063386 -439.107005  32.376 -1742.533507 -1753.081933 -1763.157845 -1620.729618
89916    gdb_89917               OC1CC2(CC12)OC=N       5.29096    0.871910    0.830510   2.9432   74.95 -0.2557  0.0215  0.2772  1389.5798  0.146582 -439.042164 -439.033412 -439.032468 -439.076208  32.412 -1723.174855 -1733.680610 -1743.756522 -1601.404223
89917    gdb_89918               OC1CC2(CC12)OC=O       5.37886    0.865140    0.823520   3.7537   70.01 -0.2664  0.0029  0.2692  1367.7795  0.134393 -458.945052 -458.936518 -458.935574 -458.978711  31.405 -1674.507139 -1684.261139 -1693.744055 -1559.232481
89918    gdb_89919               OC1CC2(CC=O)CC12       4.29081    0.869020    0.809650   2.0129   76.69 -0.2425 -0.0218  0.2207  1421.4190  0.157600 -423.002445 -422.993442 -422.992498 -423.037029  33.202 -1846.854996 -1858.092427 -1868.761335 -1719.045845
89919    gdb_89920               OC1CC2(CC=O)NC12       4.71173    0.858680    0.831770   2.1715   72.73 -0.2411 -0.0301  0.2111  1388.7636  0.146533 -439.044447 -439.035759 -439.034815 -439.078891  32.029 -1724.607458 -1735.153374 -1745.229286 -1603.087830
89920    gdb_89921               OC1CC2(CC=O)OC12       4.59916    0.875910    0.834120   1.9302   68.98 -0.2537 -0.0331  0.2207  1368.1712  0.133559 -458.928483 -458.919825 -458.918881 -458.962921  31.494 -1664.109942 -1673.786131 -1683.269047 -1549.324114
89921    gdb_89922               CC1CC2(CCC12)C#C       2.86544    1.296520    1.060800   0.8285   89.61 -0.2415  0.0433  0.2849  1224.2249  0.181882 -349.903393 -349.894474 -349.893530 -349.936794  35.003 -2057.708060 -2070.776562 -2082.631462 -1916.297652
89922    gdb_89923               CC1CC2(CCC12)C#N       2.87467    1.303070    1.066190   4.3616   83.72 -0.2807  0.0231  0.3038  1195.9844  0.171828 -366.012191 -366.003643 -366.002699 -366.045529  32.766 -1977.375613 -1989.787741 -2001.049645 -1842.303046
89923    gdb_89924               CC1CC2(CCN12)C#N       3.00984    1.343460    1.109020   4.8767   79.93 -0.2312  0.0081  0.2394  1148.5728  0.159989 -382.043422 -382.035031 -382.034087 -382.076647  31.961 -1848.369175 -1859.990642 -1870.659550 -1719.603073
89924    gdb_89925               CC1CC2(COC12)C#C       3.18152    1.288240    1.077500   1.2212   82.41 -0.2469  0.0311  0.2780  1173.9565  0.158116 -385.826674 -385.818043 -385.817099 -385.859848  33.176 -1873.232964 -1884.704456 -1895.373364 -1744.795050
89925    gdb_89926               CC1CC2(COC12)C#N       3.18170    1.296530    1.082950   3.2070   76.76 -0.2671  0.0091  0.2763  1145.6940  0.147980 -401.933435 -401.925175 -401.924231 -401.966439  31.003 -1791.622281 -1802.437399 -1812.513311 -1669.455064
89926    gdb_89927               CC1CC2(NCC12)C#N       3.24962    1.300840    1.105280   3.5644   80.31 -0.2435  0.0112  0.2546  1145.8144  0.160586 -382.049496 -382.041187 -382.040243 -382.082318  32.015 -1852.180665 -1863.853587 -1874.522495 -1723.161677
89927    gdb_89928               CC1CC2(OCC12)C#C       3.24850    1.285040    1.090410   2.0122   82.30 -0.2447  0.0202  0.2649  1169.0519  0.157975 -385.823706 -385.815078 -385.814134 -385.857052  33.219 -1871.370517 -1882.843892 -1893.512800 -1743.040534
89928    gdb_89929               CC1CC2(OCC12)C#N       3.25525    1.293010    1.096760   4.7944   76.51 -0.2698 -0.0013  0.2685  1140.7224  0.147749 -401.929386 -401.921114 -401.920170 -401.962580  31.131 -1789.081497 -1799.889085 -1809.964997 -1667.033507
89929    gdb_89930               CC1NC2(CCC12)C#N       2.84672    1.364990    1.090190   3.5917   80.76 -0.2430  0.0137  0.2567  1159.3425  0.160308 -382.053443 -382.045059 -382.044115 -382.086354  32.236 -1854.657443 -1866.283302 -1876.952210 -1725.694303
89930    gdb_89931               CC1NC2(CNC12)C#N       3.02329    1.357440    1.100190   2.8597   77.62 -0.2410  0.0074  0.2485  1131.6779  0.148891 -398.091463 -398.083215 -398.082271 -398.124165  31.586 -1729.911164 -1740.733184 -1750.809096 -1607.194249
89931    gdb_89932               CC1NC2(COC12)C#C       3.16248    1.339790    1.100560   1.9881   79.30 -0.2304  0.0209  0.2513  1138.4201  0.146624 -401.867225 -401.858752 -401.857807 -401.900106  32.597 -1750.074910 -1760.756369 -1770.831653 -1627.830510
89932    gdb_89933               CC1NC2(COC12)C#N       3.15320    1.349480    1.106370   2.4792   73.73 -0.2526 -0.0014  0.2512  1111.0069  0.136358 -417.972186 -417.964077 -417.963132 -418.004872  30.521 -1667.334711 -1677.355402 -1686.837691 -1551.345320
89933    gdb_89934               CC1OC2(CCC12)C#C       2.98704    1.362460    1.111690   1.8264   82.51 -0.2427  0.0243  0.2670  1154.6517  0.157769 -385.829138 -385.820492 -385.819548 -385.862352  33.415 -1874.779146 -1886.241226 -1896.910134 -1746.366332
89934    gdb_89935               CC1OC2(CCC12)C#N       2.97825    1.372770    1.117000   4.7602   76.73 -0.2675  0.0032  0.2707  1127.6764  0.147555 -401.935052 -401.926771 -401.925827 -401.968048  31.320 -1792.636963 -1803.438903 -1813.514815 -1670.464726
89935    gdb_89936               CC1OC2(CNC12)C#C       3.11792    1.367560    1.117400   2.3424   79.32 -0.2306  0.0194  0.2500  1129.0705  0.146482 -401.867882 -401.859404 -401.858460 -401.900746  32.699 -1750.487184 -1761.165504 -1771.241416 -1628.232115
89936    gdb_89937               CC1OC2(CNC12)C#N       3.11248    1.377180    1.123390   4.1178   73.66 -0.2503 -0.0027  0.2477  1101.7868  0.136211 -417.973000 -417.964880 -417.963936 -418.005669  30.632 -1667.845503 -1677.859292 -1687.342208 -1551.845445
89937    gdb_89938               CC1OC2(COC12)C#C       3.24568    1.363140    1.124590   1.0635   75.47 -0.2486  0.0107  0.2593  1107.6808  0.133988 -421.749741 -421.741429 -421.740485 -421.782504  31.596 -1688.623581 -1698.517516 -1708.000432 -1573.042699
89938    gdb_89939               CC1OC2(COC12)C#N       3.23457    1.373050    1.130280   3.2317   69.89 -0.2725 -0.0122  0.2603  1080.7630  0.123658 -437.853417 -437.845452 -437.844507 -437.886003  29.566 -1605.077033 -1614.299533 -1623.188825 -1495.762455
89939    gdb_89940               CN1CC2(CCC12)C#N       2.62794    1.398560    1.102120   3.7215   81.54 -0.2273  0.0179  0.2452  1160.6362  0.159794 -382.046619 -382.038152 -382.037208 -382.079747  31.935 -1850.375321 -1861.949097 -1872.618005 -1721.548351
89940    gdb_89941               CN1CC2(NCC12)C#N       2.72073    1.403330    1.111880   3.0208   78.32 -0.2270  0.0051  0.2321  1135.8220  0.148266 -398.082152 -398.073815 -398.072870 -398.115069  31.378 -1724.068427 -1734.834599 -1744.909884 -1601.486427
89941    gdb_89942               CN1CC2(OCC12)C#C       2.71838    1.417890    1.114230   2.1968   79.93 -0.2178  0.0158  0.2336  1140.8369  0.145924 -401.856466 -401.847943 -401.846999 -401.889464  32.431 -1743.323541 -1753.973624 -1764.049536 -1621.152559
89942    gdb_89943               CN1CC2(OCC12)C#N       2.72431    1.425270    1.120120   4.2429   74.30 -0.2357 -0.0065  0.2291  1114.4902  0.135651 -417.961227 -417.953044 -417.952100 -417.994074  30.382 -1660.457840 -1670.432096 -1679.915012 -1544.569478
89943    gdb_89944               OC1CC2(CCC12)C#C       2.90770    1.306710    1.068210   1.3885   81.92 -0.2466  0.0385  0.2850  1168.4761  0.158378 -385.829052 -385.820419 -385.819475 -385.862144  33.773 -1874.725181 -1886.195418 -1896.864326 -1746.235810
89944    gdb_89945               OC1CC2(CCC12)C#N       2.91629    1.313230    1.073480   4.0503   76.22 -0.2765  0.0180  0.2944  1140.7226  0.148355 -401.937020 -401.928794 -401.927849 -401.969908  31.514 -1793.871901 -1804.708354 -1814.783638 -1671.631893
89945    gdb_89946               OC1CC2(CNC12)C#N       3.21834    1.309380    1.094540   3.0625   73.01 -0.2572  0.0116  0.2688  1102.6921  0.137752 -417.980832 -417.973082 -417.972138 -418.013206  29.996 -1672.760154 -1683.006121 -1692.489037 -1556.574980
89946    gdb_89947               OC1CC2(COC12)C#C       3.15620    1.305460    1.082600   2.5428   75.23 -0.2480  0.0288  0.2768  1124.2631  0.134351 -421.746004 -421.737552 -421.736608 -421.779126  32.045 -1686.278580 -1696.084663 -1705.567579 -1570.922973
89947    gdb_89948               OC1CC2(COC12)C#N       3.16945    1.313050    1.088710   3.1703   69.76 -0.2670  0.0072  0.2742  1095.8114  0.124182 -437.852476 -437.844395 -437.843451 -437.885443  29.882 -1604.486547 -1613.636256 -1622.526176 -1495.411050
89948    gdb_89949               OC1CC2(NCC12)C#N       3.37937    1.337740    1.143780   2.0475   72.99 -0.2591  0.0048  0.2640  1071.0027  0.137627 -417.975668 -417.967931 -417.966986 -418.007849  30.174 -1669.519697 -1679.773822 -1689.256111 -1553.213414
89949    gdb_89950               OC1CC2(OCC12)C#C       3.45604    1.309150    1.125140   1.1853   74.65 -0.2557  0.0155  0.2712  1094.3629  0.134605 -421.748697 -421.740432 -421.739488 -421.781983  31.780 -1687.968462 -1697.891889 -1707.374805 -1572.715767
89950    gdb_89951               OC1CC2(OCC12)C#N       3.43126    1.313310    1.125530   3.1904   69.07 -0.2791 -0.0064  0.2727  1071.0360  0.124241 -437.853668 -437.845702 -437.844758 -437.887066  29.777 -1605.234538 -1614.456410 -1623.346330 -1496.429497
89951    gdb_89952               CC1CC2(CCC12)C=O       2.53697    1.404780    1.068700   2.7956   83.55 -0.2428 -0.0232  0.2196  1202.3849  0.182103 -387.082064 -387.073233 -387.072289 -387.115779  33.603 -2033.149868 -2046.272964 -2058.127864 -1891.680474
89952    gdb_89953               CC1CC2(CCN12)C=O       2.74458    1.400780    1.095450   2.9377   79.28 -0.2193 -0.0306  0.1887  1165.4117  0.170210 -403.115112 -403.106362 -403.105418 -403.148995  32.873 -1905.283614 -1917.568358 -1928.830262 -1770.297015
89953    gdb_89954               CC1CC2(COC12)C=O       2.82772    1.370460    1.079720   1.1664   76.49 -0.2532 -0.0356  0.2176  1156.2117  0.158240 -423.004474 -422.995900 -422.994955 -423.038032  31.847 -1848.128212 -1859.634844 -1870.303125 -1719.675237
89954    gdb_89955               CC1CC2(OCC12)C=O       2.78998    1.383650    1.096600   2.8378   76.02 -0.2440 -0.0374  0.2066  1152.1077  0.157905 -423.003405 -422.994746 -422.993801 -423.037237  32.111 -1847.457405 -1858.910699 -1869.578979 -1719.176367
89955    gdb_89956               CC1NC2(COC12)C=O       2.79492    1.446830    1.111260   1.0618   73.37 -0.2376 -0.0448  0.1928  1115.2928  0.146928 -439.046656 -439.038323 -439.037379 -439.079667  31.170 -1725.993625 -1736.762307 -1746.838219 -1603.574777
89956    gdb_89957               CC1OC2(CCC12)C=O       3.18724    1.304320    1.096990   2.9883   76.17 -0.2424 -0.0363  0.2061  1153.0836  0.157771 -423.008740 -423.000098 -422.999154 -423.042341  32.255 -1850.805165 -1862.269127 -1872.938035 -1722.379173
89957    gdb_89958               CC1OC2(CNC12)C=O       3.29857    1.316320    1.104950   2.2791   73.41 -0.2357 -0.0416  0.1941  1126.8374  0.146523 -439.047849 -439.039399 -439.038454 -439.081022  31.530 -1726.742243 -1737.437507 -1747.512791 -1604.425051
89958    gdb_89959               CC1OC2(COC12)C=O       3.39572    1.322640    1.113350   2.1837   69.31 -0.2551 -0.0494  0.2057  1104.5735  0.133944 -458.928287 -458.919957 -458.919013 -458.961486  30.494 -1663.986951 -1673.868962 -1683.351878 -1548.423638
89959    gdb_89960               CN1CC2(NCC12)C=O       2.29602    1.581200    1.119830   2.1605   78.48 -0.2160 -0.0387  0.1773  1137.4568  0.158515 -419.153511 -419.144876 -419.143932 -419.186888  32.254 -1780.775161 -1792.242888 -1802.911796 -1651.848417
89960    gdb_89961               CN1CC2(OCC12)C=O       2.31075    1.607060    1.131110   2.2947   74.11 -0.2235 -0.0430  0.1806  1113.7520  0.145996 -439.036312 -439.027807 -439.026863 -439.069663  31.265 -1719.502672 -1730.163422 -1740.239334 -1597.297177
89961    gdb_89962               OC1CC2(CCC12)C=O       2.57518    1.416010    1.076660   3.2484   76.01 -0.2490 -0.0288  0.2202  1147.2690  0.158546 -423.007428 -422.998847 -422.997903 -423.040958  32.405 -1849.981873 -1861.484113 -1872.153021 -1721.511328
89962    gdb_89963               OC1CC2(COC12)C=O       2.98010    1.370670    1.094160   2.0131   68.90 -0.2607 -0.0425  0.2182  1096.5566  0.135206 -458.930240 -458.922204 -458.921259 -458.963227  30.131 -1665.212476 -1675.278975 -1684.761264 -1549.516131
89963    gdb_89964               OC1CC2(OCC12)C=O       2.89833    1.384020    1.110270   1.9625   68.59 -0.2501 -0.0427  0.2075  1094.4533  0.134386 -458.928036 -458.919649 -458.918705 -458.961729  30.858 -1663.829446 -1673.675690 -1683.158606 -1548.576123
89964    gdb_89965               CC1CC2(CCC2)C1=O       3.18756    1.209000    1.054820   2.5533   83.47 -0.2294 -0.0162  0.2132  1246.0495  0.181921 -387.096759 -387.087665 -387.086721 -387.131033  34.012 -2042.371113 -2055.329173 -2067.184073 -1901.252496
89965    gdb_89966               CC1CC2(CCO2)C1=O       3.29617    1.206060    1.054590   3.2774   76.46 -0.2253 -0.0294  0.1960  1213.5752  0.158034 -423.017405 -423.008529 -423.007585 -423.051531  32.386 -1856.242531 -1867.559655 -1878.228563 -1728.145981
89966    gdb_89967               CC1CC2(COC2)C1=O       3.31234    1.162660    1.018660   3.2378   76.09 -0.2395 -0.0299  0.2096  1231.2624  0.158038 -423.012644 -423.003734 -423.002790 -423.047047  32.211 -1853.254960 -1864.550750 -1875.219658 -1725.332230
89967    gdb_89968               CC1NC2(CCC2)C1=O       3.15756    1.242990    1.081280   2.5116   80.26 -0.2349 -0.0215  0.2134  1211.1099  0.170571 -403.140523 -403.131661 -403.130717 -403.174228  33.389 -1921.229245 -1933.443708 -1944.705612 -1786.130950
89968    gdb_89969               CC1NC2(COC2)C1=O       3.26615    1.200580    1.046620   3.1389   72.94 -0.2441 -0.0345  0.2096  1194.4841  0.146482 -439.055488 -439.046760 -439.045815 -439.089406  31.698 -1731.535784 -1742.056600 -1752.131885 -1609.686087
89969    gdb_89970               CC1OC2(CCC2)C1=O       3.04309    1.287860    1.118580   1.0679   76.54 -0.2454 -0.0287  0.2168  1174.4009  0.157854 -423.024555 -423.015792 -423.014848 -423.058324  32.508 -1860.729220 -1872.117253 -1882.786161 -1732.408649
89970    gdb_89971               CC1OC2(COC2)C1=O       3.12801    1.252600    1.085400   2.2097   69.27 -0.2520 -0.0427  0.2093  1154.4722  0.133841 -458.938158 -458.929562 -458.928618 -458.972023  30.784 -1670.181092 -1679.896186 -1689.379102 -1555.035700
89971    gdb_89972               CN1CC2(C1=O)CCC2       3.32551    1.222950    1.055930   3.3642   81.68 -0.2392  0.0377  0.2769  1222.6218  0.171373 -403.163866 -403.154862 -403.153918 -403.197930  32.749 -1935.877188 -1948.002544 -1959.264448 -1801.004168
89972    gdb_89973               CN1CC2(CCO2)C1=O       3.43001    1.222230    1.055410   3.7260   74.65 -0.2314  0.0172  0.2487  1190.2021  0.147421 -439.084606 -439.075806 -439.074862 -439.118695  31.154 -1749.807591 -1760.283227 -1770.359139 -1628.065198
89973    gdb_89974               CN1CC2(C1=O)COC2       3.47408    1.170920    1.016920   4.1560   74.28 -0.2476  0.0230  0.2706  1209.8049  0.147464 -439.079786 -439.070943 -439.069999 -439.114056  30.979 -1746.782998 -1757.231650 -1767.307562 -1625.154184
89974    gdb_89975               OC1CC2(CCC2)C1=O       3.32673    1.198380    1.050240   2.3996   76.12 -0.2429 -0.0274  0.2155  1195.3821  0.158288 -423.017934 -423.009034 -423.008090 -423.051863  32.866 -1856.574483 -1867.876547 -1878.545455 -1728.354314
89975    gdb_89976               OC1CC2(CCO2)C1=O       3.46313    1.202620    1.056660   3.1355   69.13 -0.2367 -0.0401  0.1966  1157.1151  0.134351 -458.937672 -458.929019 -458.928075 -458.971533  31.219 -1669.876123 -1679.555449 -1689.038365 -1554.728221
89976    gdb_89977               OC1CC2(COC2)C1=O       3.47263    1.158740    1.016880   1.8571   68.86 -0.2498 -0.0405  0.2093  1176.2225  0.134361 -458.933329 -458.924589 -458.923645 -458.967467  31.085 -1667.150851 -1676.775584 -1686.258500 -1552.176769
89977    gdb_89978                CC1C(O)CC11CCC1       3.12773    1.156980    1.009330   1.2614   85.39 -0.2473  0.0734  0.3207  1289.6305  0.205432 -388.270599 -388.261204 -388.260260 -388.304457  36.414 -2151.114657 -2165.660943 -2178.701835 -1996.364035
89978    gdb_89979                CC1C(O)CC11CCO1       2.67965    1.337320    1.184170   1.5483   78.29 -0.2348  0.0678  0.3026  1159.8000  0.181552 -424.199404 -424.190254 -424.189310 -424.233285  34.721 -1970.105921 -1983.028214 -1994.883114 -1828.484670
89979    gdb_89980                CC1C(O)CC11COC1       3.26503    1.140590    0.998750   2.1466   77.87 -0.2423  0.0652  0.3074  1251.0838  0.181650 -424.189110 -424.179866 -424.178922 -424.223369  34.579 -1963.646343 -1976.509650 -1988.364550 -1822.262291
89980    gdb_89981                CC1CC2(CCC2)C1C       2.58726    1.256920    1.116090   0.1410   92.28 -0.2590  0.0785  0.3375  1284.5307  0.229046 -352.344828 -352.335277 -352.334333 -352.378763  37.509 -2334.027256 -2350.253383 -2364.480267 -2166.210014
89981    gdb_89982                CC1CC2(CCC2)C1O       2.66565    1.265470    1.139680   1.3909   85.03 -0.2441  0.0651  0.3092  1231.5604  0.205771 -388.272737 -388.263434 -388.262490 -388.306512  36.208 -2152.456271 -2167.060288 -2180.101180 -1997.653566
89982    gdb_89983                CC1CC2(CCO2)C1C       3.16618    1.188530    1.034110   1.5356   85.48 -0.2348  0.0720  0.3068  1284.2656  0.205223 -388.273847 -388.264418 -388.263474 -388.308054  35.933 -2153.152806 -2167.677757 -2180.718649 -1998.621185
89983    gdb_89984                CC1CC2(CCO2)C1O       2.74527    1.378700    1.236150   2.2137   78.00 -0.2443  0.0585  0.3027  1136.9853  0.182340 -424.203390 -424.194507 -424.193563 -424.236953  34.123 -1972.607172 -1985.697010 -1997.551910 -1830.786373
89984    gdb_89985                CC1CC2(COC2)C1C       2.64936    1.258090    1.117190   2.0680   84.68 -0.2404  0.0630  0.3033  1239.0502  0.205279 -388.263546 -388.254145 -388.253201 -388.297927  35.669 -2146.688836 -2161.231357 -2174.272249 -1992.266401
89985    gdb_89986                CC1CC2(COC2)C1O       2.72104    1.274030    1.146060   2.4462   77.53 -0.2446  0.0511  0.2957  1183.7112  0.181987 -424.190536 -424.181430 -424.180486 -424.224455  34.369 -1964.541171 -1977.491075 -1989.345975 -1822.943765
89986    gdb_89987                CC1N(C)CC11CCO1       3.21179    1.210850    1.047600   2.3325   82.74 -0.2026  0.0774  0.2800  1254.9477  0.193071 -404.305881 -404.296495 -404.295550 -404.340160  35.147 -2024.650258 -2038.313012 -2050.760280 -1876.541192
89987    gdb_89988                CC1NC2(COC2)C1O       3.32134    1.179200    1.031480   2.5326   74.98 -0.2359  0.0559  0.2918  1223.4200  0.170465 -440.236334 -440.227335 -440.226391 -440.270264  33.791 -1844.675657 -1856.803524 -1868.065428 -1709.462528
89988    gdb_89989                CC1OC2(CCC2)C1C       2.91433    1.255430    1.082290   1.5353   85.37 -0.2342  0.0787  0.3130  1256.4153  0.205221 -388.278552 -388.269229 -388.268285 -388.312844  35.964 -2156.105236 -2170.696703 -2183.737595 -2001.626953
89989    gdb_89990                CC1OC2(CCC2)C1O       2.92156    1.293970    1.125400   0.5066   78.32 -0.2434  0.0571  0.3005  1191.8469  0.181563 -424.205074 -424.195935 -424.194991 -424.239202  34.806 -1973.663897 -1986.593093 -1998.447993 -1832.197641
89990    gdb_89991                CC1OC2(COC2)C1C       2.96838    1.237990    1.074670   2.6725   77.93 -0.2459  0.0677  0.3136  1222.3444  0.181244 -424.195435 -424.186231 -424.185287 -424.230065  34.246 -1967.615338 -1980.503745 -1992.358645 -1826.464091
89991    gdb_89992                CC1OC2(COC2)C1O       3.00127    1.263280    1.108760   2.2357   70.92 -0.2500  0.0455  0.2955  1163.8120  0.157595 -460.120310 -460.111302 -460.110358 -460.154623  33.088 -1784.140491 -1795.374158 -1806.043066 -1655.905262
89992    gdb_89993                OC1CC2(CCC2)C1O       3.26737    1.192100    1.049970   1.1282   78.21 -0.2467  0.0566  0.3033  1218.9393  0.182357 -424.199337 -424.190347 -424.189402 -424.233079  34.698 -1970.063878 -1983.086572 -1994.940845 -1828.355403
89993    gdb_89994                OC1CC2(CCO2)C1O       3.42181    1.240360    1.088480   3.5698   70.74 -0.2446  0.0457  0.2903  1151.8769  0.159194 -460.129470 -460.121124 -460.120179 -460.162763  32.291 -1789.888474 -1801.537551 -1812.205831 -1661.013185
89994    gdb_89995                OC1CC2(COC2)C1O       3.42200    1.162150    1.025060   1.3660   70.75 -0.2446  0.0465  0.2911  1192.1131  0.158529 -460.117019 -460.108175 -460.107231 -460.151092  32.896 -1782.075359 -1793.411937 -1804.080845 -1653.689528
89995    gdb_89996               CC1CC2(CCC2)C=C1       3.93670    1.041910    0.978910   0.1574   92.16 -0.2306  0.0270  0.2576  1348.4525  0.206895 -351.164275 -351.155547 -351.154603 -351.197717  34.490 -2221.071243 -2236.036705 -2249.077597 -2066.315601
89996    gdb_89997               CC1CC2(CCO2)C=C1       3.93039    1.080750    1.005430   1.7338   85.05 -0.2358  0.0137  0.2496  1288.3221  0.183179 -387.091596 -387.083067 -387.082123 -387.125243  32.780 -2039.131284 -2052.443887 -2064.298787 -1897.619219
89997    gdb_89998               CC1CC2(COC2)C=C1       3.98763    1.039210    0.968410   2.0530   84.37 -0.2415  0.0152  0.2567  1308.8304  0.183274 -387.083364 -387.074801 -387.073857 -387.117310  32.558 -2033.965629 -2047.256898 -2059.111798 -1892.641190
89998    gdb_89999               CC1OC2(CCC2)C=C1       3.77857    1.153670    1.073500   1.1960   85.63 -0.2250  0.0175  0.2425  1238.1828  0.182649 -387.094977 -387.086533 -387.085589 -387.128073  33.133 -2041.252892 -2054.618833 -2066.473733 -1899.395069
89999    gdb_90000               CC1OC2(COC2)C=C1       3.86676    1.150490    1.062000   2.6513   77.82 -0.2379  0.0060  0.2438  1199.3509  0.158794 -423.011973 -423.003680 -423.002736 -423.045278  31.343 -1852.833902 -1864.516864 -1875.185772 -1724.222167
90000    gdb_90001               OC1CC2(CCC2)C=C1       3.59957    1.111990    1.061090   1.7824   84.25 -0.2447  0.0120  0.2567  1237.7592  0.183716 -387.088635 -387.080223 -387.079279 -387.121913  33.128 -2037.273229 -2050.659251 -2062.514151 -1895.529614
90001    gdb_90002               OC1CC2(CCO2)C=C1       4.02064    1.078850    1.006950   1.7166   77.43 -0.2435  0.0013  0.2448  1232.1426  0.159860 -423.015964 -423.007765 -423.006821 -423.049319  31.456 -1855.338290 -1867.080238 -1877.749146 -1726.757931
90002    gdb_90003               OC1CC2(COC2)C=C1       4.08619    1.036020    0.969210   1.1652   76.88 -0.2472  0.0015  0.2487  1252.6444  0.159890 -423.007397 -422.999130 -422.998186 -423.041165  31.269 -1849.962420 -1861.661698 -1872.330606 -1721.641223
90003    gdb_90004               CC1CC2(C1)NCC2=O       2.81786    1.393180    1.114680   2.4874   79.68 -0.2363 -0.0246  0.2117  1160.9317  0.170604 -403.137676 -403.129005 -403.128061 -403.170965  33.252 -1919.442727 -1931.777044 -1943.038948 -1784.083388
90004    gdb_90005               CC1CC2(C1)OCC2=O       2.82783    1.405550    1.119200   1.0864   76.12 -0.2531 -0.0320  0.2211  1141.3502  0.157961 -423.019822 -423.011294 -423.010350 -423.053041  32.311 -1857.759220 -1869.294718 -1879.963626 -1729.093519
90005    gdb_90006               CC1CC2(CCC2=O)C1       2.80913    1.362750    1.097070   2.6124   83.15 -0.2350 -0.0212  0.2138  1193.6035  0.181844 -387.097263 -387.088337 -387.087393 -387.131515  33.957 -2042.687377 -2055.750859 -2067.605759 -1901.554955
90006    gdb_90007               CC1CC2(CCC2=O)O1       2.94788    1.353820    1.104510   2.9954   76.27 -0.2277 -0.0317  0.1959  1161.4874  0.157804 -423.023710 -423.015031 -423.014087 -423.057584  32.481 -1860.198975 -1871.639719 -1882.308627 -1731.944293
90007    gdb_90008               CC1CC2(CNC2=O)C1       2.82245    1.399890    1.115640   3.4641   79.84 -0.2442  0.0349  0.2791  1155.2452  0.171406 -403.166919 -403.158164 -403.157220 -403.200370  33.139 -1937.792973 -1950.074579 -1961.336483 -1802.535290
90008    gdb_90009               CC1CC2(CNC2=O)O1       2.98597    1.374340    1.112810   3.5017   72.93 -0.2321  0.0183  0.2504  1131.0912  0.147348 -439.093027 -439.084475 -439.083530 -439.126674  31.645 -1755.091845 -1765.723102 -1775.798387 -1633.072092
90009    gdb_90010               CC1CC2(COC2=N)C1       2.89735    1.350950    1.095620   2.4017   79.88 -0.2606  0.0257  0.2863  1171.0984  0.171500 -403.142926 -403.134433 -403.133489 -403.176095  32.580 -1922.737149 -1935.183163 -1946.445067 -1787.302509
90010    gdb_90011               CC1CC2(COC2=N)N1       2.96546    1.371690    1.109880   1.3473   76.54 -0.2337  0.0155  0.2491  1143.2281  0.160235 -419.188337 -419.179985 -419.179041 -419.221329  31.939 -1802.628789 -1814.274101 -1824.943009 -1673.460454
90011    gdb_90012               CC1CC2(COC2=N)O1       3.08753    1.329150    1.095910   2.6410   73.15 -0.2559  0.0077  0.2636  1145.1920  0.147297 -439.069259 -439.060926 -439.059982 -439.102716  31.149 -1740.177211 -1750.945893 -1761.021805 -1618.038232
90012    gdb_90013               CC1CC2(COC2=O)C1       2.89502    1.378210    1.112630   4.0118   74.91 -0.2684  0.0085  0.2768  1141.8773  0.159568 -423.047623 -423.039291 -423.038346 -423.080672  31.520 -1875.204597 -1886.863087 -1897.531368 -1746.432221
90013    gdb_90014               CC1CC2(COC2=O)N1       2.96424    1.390120    1.121630   3.0927   71.61 -0.2382 -0.0017  0.2365  1118.4136  0.148239 -439.092040 -439.083836 -439.082892 -439.124952  30.913 -1754.472493 -1765.322124 -1775.398036 -1631.991522
90014    gdb_90015               CC1CC2(COC2=O)O1       3.09760    1.334310    1.100600   4.2106   68.17 -0.2545 -0.0091  0.2455  1125.3157  0.135354 -458.972522 -458.964336 -458.963392 -459.005982  30.096 -1691.744811 -1701.717184 -1711.200100 -1576.345279
90015    gdb_90016             CN1CC2(C1)C(=O)CN2       3.42869    1.154730    1.009150   3.0713   77.86 -0.2207 -0.0262  0.1945  1240.2276  0.158573 -419.168944 -419.160272 -419.159327 -419.202503  32.316 -1790.459507 -1801.904016 -1812.572297 -1661.646970
90016    gdb_90017             CN1CC2(C1)C(=O)CO2       3.48410    1.154130    1.010130   1.7082   74.34 -0.2249 -0.0346  0.1903  1224.1403  0.145908 -439.050291 -439.041728 -439.040784 -439.083871  31.404 -1728.274620 -1738.898975 -1748.974887 -1606.212824
90017    gdb_90018               OC1CC2(C1)NCC2=O       2.85045    1.504730    1.179080   3.4787   72.39 -0.2429 -0.0382  0.2047  1068.1599  0.147549 -439.064122 -439.056046 -439.055101 -439.096641  31.483 -1736.953697 -1747.883649 -1757.958933 -1614.226114
90018    gdb_90019               OC1CC2(C1)OCC2=O       2.85760    1.516550    1.183310   2.1547   68.85 -0.2578 -0.0454  0.2124  1049.4705  0.134856 -458.944985 -458.937027 -458.936083 -458.977453  30.605 -1674.465096 -1684.580541 -1694.063457 -1558.443074
90019    gdb_90020               OC1CC2(CCC2=O)C1       2.83251    1.480470    1.164470   3.8796   75.87 -0.2494 -0.0348  0.2146  1096.7919  0.158833 -423.024876 -423.016597 -423.015652 -423.057973  32.117 -1860.930650 -1872.622398 -1883.290678 -1732.188394
90020    gdb_90021               OC1CC2(CNC2=O)C1       3.43806    1.095860    0.963000   2.9056   73.02 -0.2466  0.0305  0.2771  1236.3262  0.147740 -439.091737 -439.083192 -439.082248 -439.125289  32.004 -1754.282358 -1764.918008 -1774.993920 -1632.202992
90021    gdb_90022               OC1CC2(COC2=N)C1       2.89252    1.495170    1.175630   3.2822   72.72 -0.2478  0.0143  0.2620  1064.7167  0.148542 -439.071178 -439.063360 -439.062416 -439.103376  30.686 -1741.381401 -1752.473250 -1762.549162 -1618.452388
90022    gdb_90023               OC1CC2(COC2=O)C1       3.56490    1.083420    0.963620   4.9057   68.64 -0.2642  0.0061  0.2703  1221.5990  0.135735 -458.971348 -458.963173 -458.962229 -459.004479  30.475 -1691.008116 -1700.987391 -1710.470307 -1575.402133
90023    gdb_90024                CC1CC2(C1)OCC2C       2.66506    1.303440    1.061530   1.5889   85.25 -0.2349  0.0716  0.3065  1259.7130  0.204968 -388.274379 -388.264961 -388.264017 -388.308920  35.938 -2153.486641 -2168.018495 -2181.059387 -1999.164608
90024    gdb_90025                CC1CC2(C1)OCC2O       2.65791    1.384480    1.099510   0.6969   78.15 -0.2445  0.0643  0.3087  1184.2747  0.181911 -424.199984 -424.191063 -424.190119 -424.233495  34.478 -1970.469876 -1983.535869 -1995.390769 -1828.616447
90025    gdb_90026                CC1CC2(CCC2C)C1       2.92768    1.093640    0.948000   0.0511   93.27 -0.2614  0.0868  0.3482  1409.1497  0.228807 -352.348564 -352.338961 -352.338017 -352.382722  37.612 -2336.371629 -2352.565126 -2366.792011 -2168.694322
90026    gdb_90027                CC1CC2(CCC2C)O1       2.81047    1.235530    1.025890   1.3827   85.98 -0.2340  0.0812  0.3152  1296.2933  0.204979 -388.281797 -388.272433 -388.271489 -388.316044  36.053 -2158.141503 -2172.707242 -2185.748134 -2003.634982
90027    gdb_90028                CC1CC2(CCC2O)C1       2.98760    1.118660    0.968970   1.2524   86.35 -0.2512  0.0761  0.3273  1346.1311  0.205275 -388.274493 -388.265100 -388.264156 -388.308522  36.440 -2153.558177 -2168.105718 -2181.146610 -1998.914859
90028    gdb_90029                CC1CC2(CCC2O)O1       2.79788    1.341840    1.090060   1.3947   78.84 -0.2349  0.0659  0.3007  1199.3456  0.181611 -424.207642 -424.198558 -424.197614 -424.241531  34.807 -1975.275340 -1988.239049 -2000.093949 -1833.659109
90029    gdb_90030                CC1CC2(COC2C)C1       3.21081    1.058710    0.934740   1.8774   85.77 -0.2390  0.0767  0.3157  1380.6553  0.204864 -388.272064 -388.262591 -388.261647 -388.306590  35.928 -2152.033958 -2166.531298 -2179.572190 -1997.702512
90030    gdb_90031                CC1CC2(COC2C)O1       3.02606    1.194520    1.019070   2.4406   78.57 -0.2439  0.0727  0.3165  1265.6491  0.180997 -424.203116 -424.193929 -424.192984 -424.237424  34.405 -1972.435235 -1985.334310 -1997.188582 -1831.081930
90031    gdb_90032                CC1CCC11CC(O)C1       2.99082    1.087270    0.944990   1.6111   85.55 -0.2541  0.0770  0.3312  1353.0341  0.205491 -388.273423 -388.264170 -388.263226 -388.307182  36.323 -2152.886743 -2167.522135 -2180.563027 -1998.073997
90032    gdb_90033                CC1COC11CC(O)C1       2.62834    1.416640    1.118150   1.5885   78.23 -0.2368  0.0680  0.3047  1165.5659  0.181731 -424.199554 -424.190584 -424.189640 -424.233301  34.527 -1970.200047 -1983.235292 -1995.090192 -1828.494710
90033    gdb_90034                CC1COC11CN(C)C1       3.17977    1.132970    0.982240   2.4302   83.27 -0.2097  0.0817  0.2914  1320.2506  0.193003 -404.306919 -404.297542 -404.296598 -404.341425  34.992 -2025.301613 -2038.970014 -2051.417910 -1877.334991
90034    gdb_90035                CC1OCC11CC(O)C1       3.26349    1.062390    0.937000   1.9782   78.56 -0.2413  0.0709  0.3122  1319.6666  0.181339 -424.196324 -424.187124 -424.186180 -424.230582  34.734 -1968.173193 -1981.064111 -1992.919011 -1826.788513
90035    gdb_90036                CN1CC2(C1)OCC2O       3.27528    1.160700    1.004140   1.9365   76.58 -0.2111  0.0620  0.2731  1257.6171  0.169519 -440.231378 -440.222210 -440.221265 -440.265596  33.812 -1841.565723 -1853.587540 -1864.848816 -1706.533316
90036    gdb_90037                OC1CC2(C1)OCC2O       2.68831    1.519810    1.174820   2.7833   71.20 -0.2438  0.0462  0.2900  1081.3369  0.158676 -460.124281 -460.115858 -460.114914 -460.157057  32.957 -1786.632330 -1798.233089 -1808.901997 -1657.432619
90037    gdb_90038                OC1CC2(CCC2O)C1       2.66446    1.475610    1.152730   3.0256   78.52 -0.2377  0.0587  0.2964  1131.1217  0.182705 -424.201583 -424.193004 -424.192059 -424.234256  34.456 -1971.473263 -1984.753864 -1996.608136 -1829.093981
90038    gdb_90039            CC12CC3(CC(O)C13)C2       2.88814    1.472390    1.220130   1.3028   84.94 -0.2252  0.0645  0.2898  1113.9812  0.182140 -386.973994 -386.965723 -386.964779 -387.006085  33.775 -1965.334970 -1978.809471 -1990.664371 -1822.846502
90039    gdb_90040            CC12CC3(CC(O)C13)O2       2.10187    1.549130    1.028230   2.9119   78.55 -0.2366 -0.0113  0.2253  1205.0244  0.158339 -423.063123 -423.054139 -423.053195 -423.096984  33.744 -1884.930987 -1896.180341 -1906.849249 -1756.668147
90040    gdb_90041            CC1CC23CC(C)(C2)C13       2.83928    1.412480    1.176040   0.2178   92.03 -0.2254  0.0785  0.3039  1186.0954  0.205752 -351.047197 -351.038601 -351.037657 -351.079660  35.066 -2147.603744 -2162.652038 -2175.692930 -1992.233771
90041    gdb_90042            CC1CC23CC(C)(O2)C13       2.82535    1.582860    1.264880   1.6594   84.33 -0.2228  0.0760  0.2988  1094.5510  0.180983 -386.978189 -386.969765 -386.968820 -387.010433  34.061 -1967.967370 -1981.345862 -1993.200135 -1825.574911
90042    gdb_90043            CC1CC23CC(O)(C2)C13       2.86086    1.443930    1.197770   1.2093   84.26 -0.2368  0.0795  0.3163  1126.2948  0.182322 -386.975817 -386.967509 -386.966565 -387.008030  33.839 -1966.478919 -1979.930202 -1991.785102 -1824.067007
90043    gdb_90044            CC1OC23CC(C)(C2)C13       3.09788    1.383870    1.193180   1.8139   84.21 -0.2349  0.0662  0.3011  1144.1644  0.181678 -386.962515 -386.954188 -386.953244 -386.994713  33.739 -1958.131794 -1971.571155 -1983.426055 -1815.710469
90044    gdb_90045            CC1OC23CC(O)(C2)C13       3.11230    1.414240    1.213450   1.3669   76.65 -0.2381  0.0584  0.2964  1085.0040  0.158026 -422.887907 -422.879817 -422.878873 -422.919933  32.606 -1774.981370 -1786.791717 -1797.460625 -1645.567051
90045    gdb_90046            CN1CC23CC(C)(C2)C13       3.07860    1.366920    1.153860   0.6751   89.61 -0.2041  0.0782  0.2823  1182.9042  0.193793 -367.084786 -367.076379 -367.075435 -367.117069  34.027 -2022.587009 -2036.864721 -2049.312617 -1873.481458
90046    gdb_90047            CN1CC23CC(C)(O2)C13       3.23286    1.394250    1.190280   2.2953   82.23 -0.2030  0.0693  0.2722  1131.7898  0.168672 -403.003532 -402.995147 -402.994203 -403.035869  33.257 -1835.266160 -1847.779944 -1859.041848 -1699.309432
90047    gdb_90048            CN1CC23CC(O)(C2)C13       3.11568    1.393640    1.174010   1.1451   81.81 -0.2103  0.0747  0.2850  1123.3202  0.170331 -403.013308 -403.005146 -403.004202 -403.045427  32.809 -1841.400688 -1854.054407 -1865.316311 -1705.307163
90048    gdb_90049            OC1CC23CC(O)(C2)C13       2.91618    1.503780    1.242940   2.0061   77.15 -0.2352  0.0635  0.2987  1055.3391  0.158565 -422.902411 -422.894349 -422.893405 -422.934392  32.625 -1784.082761 -1795.910678 -1806.579586 -1654.640204
90049    gdb_90050             CC1CC23CC(C12)C3=O       3.76338    1.285440    1.187150   3.3958   81.56 -0.2373  0.0145  0.2518  1102.8907  0.159556 -385.794654 -385.786876 -385.785931 -385.826671  30.930 -1853.140126 -1865.146883 -1875.815164 -1723.976183
90050    gdb_90051             CC1CC23CC(N12)C3=O       3.79884    1.326600    1.226500   3.8756   78.57 -0.2269  0.0061  0.2330  1066.3814  0.146713 -401.828257 -401.820463 -401.819519 -401.860290  30.762 -1725.622140 -1736.729676 -1746.805588 -1602.845611
90051    gdb_90052             CC1CC23NC(C12)C3=O       4.00234    1.288770    1.191060   2.0115   78.61 -0.2477  0.0013  0.2489  1080.1473  0.147892 -401.838109 -401.830420 -401.829476 -401.870088  30.221 -1731.804358 -1742.977784 -1753.053696 -1608.993944
90052    gdb_90053             CC1CC23OC(C12)C3=O       4.09744    1.303380    1.208450   2.9932   74.56 -0.2557 -0.0097  0.2459  1056.2926  0.134512 -421.717434 -421.709748 -421.708804 -421.749486  29.887 -1668.350648 -1678.637403 -1688.120319 -1552.323607
90053    gdb_90054             CC1OC23CC(C12)C3=O       3.92094    1.316830    1.217950   3.5477   74.11 -0.2422  0.0015  0.2437  1052.9473  0.135007 -421.708116 -421.700529 -421.699584 -421.739985  29.756 -1662.503519 -1672.852398 -1682.334686 -1546.361644
90054    gdb_90055             CN1CC23CC(C12)C3=O       3.68209    1.263310    1.233460   2.7022   78.89 -0.2242  0.0041  0.2283  1086.5510  0.147561 -401.829995 -401.822435 -401.821491 -401.861807  29.878 -1726.712750 -1737.967124 -1748.043036 -1603.797542
90055    gdb_90056             CN1CC23NC(C12)C3=O       4.03108    1.219110    1.205250   1.7370   76.26 -0.2170 -0.0048  0.2122  1086.4415  0.135576 -417.863787 -417.856202 -417.855258 -417.895723  29.384 -1599.313363 -1609.662869 -1619.145785 -1482.853340
90056    gdb_90057             CN1CC23OC(C12)C3=O       4.13051    1.217220    1.209820   3.0159   72.08 -0.2245 -0.0169  0.2075  1071.0742  0.122151 -437.740749 -437.733124 -437.732180 -437.772824  29.118 -1534.376849 -1543.812702 -1552.702622 -1424.741614
90057    gdb_90058             OC1CC23CC(C12)C3=O       3.85465    1.327220    1.218200   3.7382   74.29 -0.2372  0.0145  0.2517  1034.2910  0.135905 -421.720933 -421.713475 -421.712531 -421.752592  29.632 -1670.546302 -1680.976129 -1690.459045 -1554.272650
90058    gdb_90059             OC1CC23NC(C12)C3=O       4.06002    1.334170    1.226130   0.4276   71.05 -0.2501 -0.0105  0.2396  1009.3299  0.124952 -437.768259 -437.761188 -437.760244 -437.799673  28.248 -1551.639622 -1561.423115 -1570.313035 -1441.589603
90059    gdb_90060             OC1CC23OC(C12)C3=O       4.17080    1.341500    1.239010   1.3785   67.16 -0.2598 -0.0206  0.2392   990.1047  0.111392 -457.645345 -457.638212 -457.637267 -457.676877  28.114 -1486.780919 -1495.636954 -1503.933250 -1383.542511
90060    gdb_90061              CC12C(O)CC11CC2C1       2.49142    1.727690    1.457940   1.5143   84.07 -0.2205  0.0648  0.2853  1020.9046  0.182330 -386.964634 -386.956507 -386.955563 -386.996444  33.599 -1959.461486 -1973.026348 -1984.881248 -1816.796687
90061    gdb_90062              CC12C(O)CC11CC2O1       2.48580    1.829590    1.508890   2.6962   76.19 -0.2342  0.0627  0.2969   968.9651  0.158259 -422.899044 -422.891310 -422.890365 -422.930563  31.924 -1781.969938 -1794.003678 -1804.671958 -1652.237472
90062    gdb_90063              CC12C(O)CC11CN2C1       2.55341    1.717680    1.470510   3.1121   80.43 -0.2003  0.0466  0.2469  1001.1283  0.170282 -402.983198 -402.974999 -402.974055 -403.015207  33.193 -1822.506392 -1835.136893 -1846.398797 -1686.343841
90063    gdb_90064              CC1CC23CC(C2)C13C       2.48135    1.651630    1.404850   0.3564   91.21 -0.2197  0.0800  0.2997  1086.1412  0.206037 -351.037400 -351.029005 -351.028061 -351.069516  34.799 -2141.456039 -2156.630461 -2169.671353 -1985.868320
90064    gdb_90065              CC1CC23CC(C2)C13O       2.57966    1.658780    1.433680   0.8986   83.91 -0.2076  0.0774  0.2850  1037.9009  0.182319 -386.969943 -386.961735 -386.960791 -387.001924  33.733 -1962.792931 -1976.306965 -1988.161865 -1820.235437
90065    gdb_90066              CC1CC23CC(O2)C13C       2.46966    1.756430    1.464310   1.8361   83.68 -0.2239  0.0750  0.2989  1030.0733  0.181073 -386.968167 -386.959840 -386.958896 -387.000211  33.884 -1961.678475 -1975.117835 -1986.972736 -1819.160514
90066    gdb_90067              CC1CC23CC(O2)C13O       2.56903    1.751980    1.487120   2.0302   76.55 -0.2157  0.0624  0.2780   984.4268  0.157504 -422.896016 -422.887970 -422.887025 -422.927804  32.645 -1780.069841 -1791.907798 -1802.576078 -1650.506175
90067    gdb_90068              CC1CC23CN(C2)C13C       2.53921    1.646350    1.418290   1.9117   87.51 -0.1996  0.0573  0.2568  1065.1367  0.194134 -367.057201 -367.048808 -367.047864 -367.089376  34.309 -2005.277173 -2019.563670 -2032.011566 -1856.103851
90068    gdb_90069              CC1OC23CC(C2)C13C       2.57450    1.708160    1.416870   1.6264   83.46 -0.2291  0.0677  0.2969  1040.6147  0.181655 -386.953054 -386.944854 -386.943910 -386.985011  33.609 -1952.194932 -1965.713986 -1977.568886 -1809.622377
90069    gdb_90070              CC1OC23CC(C2)C13O       2.68134    1.708000    1.438650   2.7175   76.29 -0.2233  0.0636  0.2869   995.5445  0.157557 -422.883907 -422.875629 -422.874685 -422.916475  32.713 -1772.471334 -1784.163709 -1794.832617 -1643.397125
90070    gdb_90071              CC1OC23CN(C2)C13C       2.63899    1.694130    1.418900   0.7296   80.20 -0.2172  0.0343  0.2515  1023.4318  0.169556 -402.974277 -402.966007 -402.965063 -403.006382  33.234 -1816.908384 -1829.494332 -1840.756236 -1680.806074
90071    gdb_90072              CN1CC23CC(O2)C13C       2.93831    1.669220    1.369340   2.5567   80.99 -0.1980  0.0698  0.2678  1022.9189  0.168919 -402.992926 -402.984696 -402.983752 -403.024932  33.085 -1828.610799 -1841.221848 -1852.483752 -1692.446366
90072    gdb_90073              OC1CC23CC(C2)C13O       2.59281    1.735020    1.488220   0.7866   76.73 -0.2097  0.0617  0.2713   972.7138  0.158587 -422.895878 -422.887908 -422.886964 -422.927594  32.576 -1779.983244 -1791.868892 -1802.537800 -1650.374398
90073    gdb_90074              OC1CC23CC(N2)C13O       2.60298    1.807280    1.525960   2.0527   73.03 -0.2317  0.0715  0.3032   937.8750  0.147928 -438.945021 -438.937589 -438.936645 -438.976235  30.903 -1662.216748 -1673.550815 -1683.626727 -1538.670266
90074    gdb_90075              OC1CC23CC(O2)C13O       2.59924    1.827860    1.534920   1.8214   69.06 -0.2361  0.0572  0.2934   921.5789  0.134700 -458.826657 -458.819167 -458.818222 -458.857948  30.749 -1600.213211 -1610.622330 -1620.104619 -1483.452611
90075    gdb_90076              CC1CC23CC(C2)CC13       2.95800    1.526120    1.359140   0.0849   89.58 -0.2527  0.0858  0.3386  1083.4311  0.208799 -351.112268 -351.104654 -351.103710 -351.143736  32.360 -2188.436382 -2204.100890 -2217.141782 -2032.442038
90076    gdb_90077              CC1CC23CC(C2)OC13       3.04871    1.571600    1.404030   1.5389   82.31 -0.2340  0.0812  0.3152  1031.2962  0.184523 -387.026512 -387.019075 -387.018131 -387.057918  31.072 -1998.290488 -2012.288331 -2024.143231 -1855.372176
90077    gdb_90078              CC1CC23CC(CC12)O3       3.45066    1.421220    1.238510   1.4364   82.77 -0.2336  0.0913  0.3249  1099.5195  0.184156 -387.046442 -387.038982 -387.038038 -387.077862  31.236 -2010.796742 -2024.780153 -2036.635053 -1867.887215
90078    gdb_90079              CC1OC23CC(C2)CC13       3.10148    1.546780    1.391770   1.7430   81.97 -0.2399  0.0825  0.3225  1036.4323  0.184946 -387.032602 -387.025293 -387.024349 -387.063830  30.845 -2002.112018 -2016.190182 -2028.045082 -1859.082009
90079    gdb_90080              CC1OC23CC(C2)OC13       3.19309    1.588320    1.435170   0.5494   74.97 -0.2417  0.0610  0.3027   986.4442  0.160350 -422.942349 -422.935171 -422.934227 -422.973558  29.677 -1809.144215 -1821.526850 -1832.195758 -1679.217222
90080    gdb_90081              CC1OC23CN(C2)CC13       3.22919    1.538840    1.397410   1.4340   78.28 -0.2351  0.0765  0.3116  1014.2449  0.173361 -403.057563 -403.050355 -403.049410 -403.088758  30.033 -1869.171098 -1882.423461 -1893.684738 -1732.497756
90081    gdb_90082              CN1CC23CC(CC12)O3       3.56046    1.476860    1.284410   2.0899   80.18 -0.2098  0.0906  0.3003  1055.1009  0.172209 -403.073204 -403.065885 -403.064941 -403.104510  30.235 -1878.985967 -1892.168676 -1903.430580 -1742.382277
90082    gdb_90083              OC1CC23CC(C2)CC13       3.00826    1.556760    1.393670   1.5954   82.25 -0.2509  0.0719  0.3229  1024.2098  0.185066 -387.037867 -387.030471 -387.029527 -387.069197  31.211 -2005.415853 -2019.439424 -2031.294324 -1862.449850
90083    gdb_90084              OC1CC23CC(C2)OC13       3.08897    1.642510    1.470150   2.6448   75.36 -0.2350  0.0668  0.3018   962.5167  0.160809 -422.951251 -422.944139 -422.943194 -422.982278  29.792 -1814.730300 -1827.154351 -1837.822631 -1684.689100
90084    gdb_90085              OC1CC23CC(CC12)O3       3.50057    1.439830    1.252150   0.4360   75.38 -0.2340  0.0740  0.3080  1040.9747  0.160574 -422.970834 -422.963619 -422.962675 -423.002048  30.084 -1827.018809 -1839.378226 -1850.047134 -1697.094953
90085    gdb_90086              CC1C2CC11CC(O)C21       2.68054    1.496650    1.307770   1.5262   84.43 -0.2271  0.0644  0.2915  1092.6740  0.182571 -386.965214 -386.956984 -386.956040 -386.997369  33.389 -1959.825441 -1973.325670 -1985.180570 -1817.377133
90086    gdb_90087              CC1C2CC11CN(C)C21       3.38560    1.267800    1.177730   0.6588   89.31 -0.2050  0.0762  0.2812  1190.0443  0.194197 -367.076302 -367.067995 -367.067050 -367.108550  33.606 -2017.263222 -2031.603686 -2044.050954 -1868.135709
90087    gdb_90088              CC1C2OC11CC(O)C21       2.80301    1.504460    1.321430   2.8329   76.79 -0.2228  0.0490  0.2717  1049.7758  0.157395 -422.870929 -422.862739 -422.861795 -422.903000  32.764 -1764.327522 -1776.075118 -1786.744026 -1634.941442
90088    gdb_90089              CC1C2OC11CN(C)C21       3.59743    1.258550    1.178600   1.7438   81.79 -0.2190  0.0456  0.2646  1155.8173  0.169019 -402.977351 -402.969050 -402.968106 -403.009594  32.990 -1818.837347 -1831.403842 -1842.665746 -1682.821633
90089    gdb_90090              CC1CC23CC(C12)N3C       3.86536    1.219540    1.148260   1.1870   89.32 -0.2120  0.0710  0.2830  1195.3357  0.193765 -367.059337 -367.050895 -367.049951 -367.091679  34.204 -2006.617532 -2020.873282 -2033.321178 -1857.549004
90090    gdb_90091              CC1CC23CC(C2C)C13       2.66132    1.431660    1.259540   0.3458   91.63 -0.2275  0.0794  0.3069  1163.1382  0.206266 -351.038453 -351.029948 -351.029004 -351.070919  34.591 -2142.116806 -2157.222202 -2170.263094 -1986.748715
90091    gdb_90092              CC1CC23CC(C2C)N13       2.68954    1.475070    1.292940   1.2834   88.52 -0.2008  0.0813  0.2820  1128.8172  0.193808 -367.078012 -367.069521 -367.068577 -367.110465  34.318 -2018.336263 -2032.561264 -2045.009160 -1869.337388
90092    gdb_90093              CC1CC23CC(C2O)C13       2.73904    1.440860    1.275890   1.5351   84.08 -0.2369  0.0683  0.3053  1109.7122  0.182719 -386.966372 -386.958146 -386.957202 -386.998550  33.415 -1960.552097 -1974.054835 -1985.909735 -1818.118221
90093    gdb_90094              CC1CC23CC(C2O)N13       2.81047    1.475020    1.316580   1.7987   81.40 -0.2050  0.0688  0.2738  1073.5462  0.170189 -403.006299 -402.998085 -402.997141 -403.038436  33.116 -1837.002477 -1849.623566 -1860.885470 -1700.920248
90094    gdb_90095              CC1CC23CN(C2C)C13       2.72705    1.440260    1.273020   1.9501   88.02 -0.2031  0.0570  0.2601  1138.6253  0.194286 -367.057944 -367.049453 -367.048509 -367.090441  34.155 -2005.743412 -2019.968414 -2032.416310 -1856.772148
90095    gdb_90096              CC1CC23OC(C2C)C13       2.78465    1.437270    1.270830   2.3179   83.92 -0.2218  0.0589  0.2807  1120.4792  0.181129 -386.945045 -386.936569 -386.935625 -386.977449  33.972 -1947.169212 -1960.515074 -1972.369974 -1804.877154
90096    gdb_90097              CC1CC23OC(C2O)C13       2.89714    1.443410    1.291920   2.4451   76.54 -0.2382  0.0488  0.2869  1065.3649  0.158277 -422.875250 -422.867345 -422.866401 -422.907143  32.058 -1767.038989 -1778.965425 -1789.634333 -1637.541211
90097    gdb_90098              CC1N2CC11CC(O)C21       2.74984    1.503510    1.319590   3.1183   80.89 -0.2041  0.0459  0.2499  1069.7966  0.170462 -402.983405 -402.975151 -402.974207 -403.015637  33.023 -1822.636286 -1835.232274 -1846.494178 -1686.613670
90098    gdb_90099              CC1OC23CC(C2C)C13       2.78101    1.473240    1.275760   1.4793   83.87 -0.2373  0.0637  0.3010  1114.1564  0.182104 -386.954279 -386.946007 -386.945063 -386.986547  33.301 -1952.963630 -1966.437503 -1978.292404 -1810.586231
90099    gdb_90100              CC1OC23CC(C2O)C13       2.92389    1.468360    1.297270   2.7771   76.51 -0.2394  0.0612  0.3007  1060.1963  0.158562 -422.880970 -422.873016 -422.872072 -422.912873  32.051 -1770.628340 -1782.524028 -1793.192936 -1641.136838
90100    gdb_90101              CC1OC23CN(C2C)C13       2.86225    1.473150    1.281350   0.4875   80.66 -0.2221  0.0332  0.2553  1093.3448  0.169834 -402.975067 -402.966742 -402.965798 -403.007462  32.990 -1817.404116 -1829.955551 -1841.217455 -1681.483784
90101    gdb_90102              CN1CC23CC(C12)N3C       4.24891    1.176700    1.132700   0.5339   86.75 -0.2129  0.0624  0.2752  1195.0015  0.181785 -383.094069 -383.085825 -383.084881 -383.126213  33.174 -1879.808004 -1893.298819 -1905.153720 -1736.992603
90102    gdb_90103              CN1CC23CC(C2O)C13       3.54465    1.275550    1.192390   1.0094   81.69 -0.2076  0.0748  0.2824  1131.5815  0.170775 -403.004102 -402.996081 -402.995137 -403.036049  32.362 -1835.623840 -1848.366038 -1859.627942 -1699.422384
90103    gdb_90104              CN1CC23NC(C2O)C13       3.65202    1.265110    1.188160   3.0099   78.22 -0.2187  0.0507  0.2694  1116.0269  0.159345 -419.034518 -419.026783 -419.025839 -419.066258  31.384 -1706.105982 -1718.138467 -1728.807375 -1576.152006
90104    gdb_90105              CN1CC23OC(C2O)C13       3.73751    1.263330    1.193310   2.3341   74.20 -0.2282  0.0335  0.2616  1099.3642  0.146100 -438.905932 -438.898165 -438.897220 -438.937724  31.144 -1637.688048 -1648.811900 -1658.887185 -1514.504267
90105    gdb_90106              OC1CC23CC(C2O)C13       2.80181    1.501060    1.335250   1.3159   77.01 -0.2316  0.0632  0.2948  1035.9908  0.159149 -422.893827 -422.885918 -422.884973 -422.925615  32.126 -1778.696223 -1790.620149 -1801.288430 -1649.132558
90106    gdb_90107              OC1CC23NC(C2O)C13       2.87109    1.505950    1.337390   3.4210   73.44 -0.2259  0.0514  0.2773  1014.0251  0.147790 -438.926814 -438.919236 -438.918291 -438.958333  31.063 -1650.791691 -1662.034143 -1672.109427 -1527.436600
90107    gdb_90108              OC1CC23OC(C2O)C13       2.91548    1.515810    1.347170   3.1479   69.48 -0.2389  0.0421  0.2810   993.7379  0.134548 -458.800994 -458.793396 -458.792451 -458.832535  30.816 -1584.109447 -1594.450796 -1603.933084 -1467.505725
90108    gdb_90109             CC1CC23CC(C=C2)C13       2.95010    1.663900    1.473480   0.2407   87.94 -0.2115  0.0112  0.2227  1007.8502  0.183751 -349.846791 -349.839374 -349.838430 -349.877961  31.593 -2022.189796 -2036.200817 -2048.055717 -1879.379415
90109    gdb_90110             CC1CC23OC(C=C2)C13       3.05372    1.671420    1.473500   2.1389   79.87 -0.2259 -0.0095  0.2165   971.2251  0.159110 -385.752100 -385.744769 -385.743825 -385.783244  30.681 -1826.437108 -1838.724362 -1849.393270 -1696.725350
90110    gdb_90111             CC1OC23CC(C=C2)C13       3.11815    1.670780    1.495970   1.6721   80.28 -0.2227  0.0027  0.2254   966.1895  0.159633 -385.758898 -385.751716 -385.750772 -385.789886  30.297 -1830.702914 -1843.083667 -1853.752575 -1700.893265
90111    gdb_90112             CN1CC23NC(C=C2)C13       3.46993    1.442100    1.420400   1.8642   82.47 -0.2137  0.0059  0.2196  1016.7606  0.159793 -381.907078 -381.899806 -381.898862 -381.938255  30.238 -1762.812088 -1775.135737 -1785.804645 -1632.760848
90112    gdb_90113             CN1CC23OC(C=C2)C13       3.53743    1.447120    1.428610   1.7879   78.33 -0.2258 -0.0067  0.2191   998.2648  0.146933 -401.783590 -401.776373 -401.775429 -401.814743  29.763 -1697.593195 -1709.062805 -1719.138717 -1574.264459
90113    gdb_90114             OC1CC23CC(C=C2)C13       3.00047    1.732010    1.521000   1.7442   80.73 -0.2219 -0.0046  0.2173   943.9501  0.160406 -385.775093 -385.768125 -385.767181 -385.805823  30.074 -1840.865422 -1853.380462 -1864.049370 -1710.893876
90114    gdb_90115             OC1CC23OC(C=C2)C13       3.11515    1.744170    1.523380   2.6993   72.95 -0.2249 -0.0048  0.2201   909.2873  0.135311 -421.675080 -421.668019 -421.667075 -421.705984  29.461 -1641.773132 -1652.452080 -1661.934996 -1525.025710
90115    gdb_90116              CC1CC23CC(CC2)C13       2.79022    1.562540    1.400460   0.2016   90.33 -0.2268  0.0748  0.3015  1076.0794  0.208555 -351.071855 -351.064169 -351.063225 -351.103393  32.604 -2163.076861 -2178.696188 -2191.737080 -2007.126442
90116    gdb_90117              CC1CC23CC(CO2)C13       2.92259    1.682950    1.490590   1.4658   83.17 -0.2193  0.0745  0.2937   999.7416  0.184145 -387.001757 -386.994373 -386.993429 -387.032939  31.201 -1982.756503 -1996.787604 -2008.642504 -1839.697628
90117    gdb_90118              CC1CC23CC(OC2)C13       2.91261    1.575340    1.408870   1.7143   83.18 -0.2285  0.0659  0.2944  1035.2235  0.184302 -386.990090 -386.982573 -386.981629 -387.021640  31.191 -1975.435355 -1989.382998 -2001.237898 -1832.607404
90118    gdb_90119              CC1CC23CCC(O2)C13       3.47054    1.521840    1.333420   1.6073   82.07 -0.2388  0.0830  0.3218  1049.5539  0.184322 -387.042738 -387.035260 -387.034316 -387.074106  31.179 -2008.472449 -2022.444564 -2034.299464 -1865.530291
90119    gdb_90120              CC1OC23CC(CC2)C13       2.96668    1.555210    1.417280   1.7225   82.80 -0.2336  0.0570  0.2906  1036.3103  0.184209 -386.984084 -386.976570 -386.975626 -387.015538  31.428 -1971.666536 -1985.616061 -1997.470961 -1828.778344
90120    gdb_90121              CC1OC23CC(OC2)C13       3.11852    1.556870    1.417030   1.1163   75.93 -0.2372  0.0422  0.2794   998.7907  0.159914 -422.900408 -422.893101 -422.892157 -422.931769  30.021 -1782.825860 -1795.127546 -1805.796454 -1652.994248
90121    gdb_90122              CC1OC23CN(CC2)C13       3.05820    1.561390    1.431780   0.8890   79.31 -0.2198  0.0338  0.2537  1011.7803  0.172174 -403.001606 -402.994118 -402.993174 -403.033069  30.948 -1834.057577 -1847.134237 -1858.396141 -1697.552407
90122    gdb_90123              CN1CC23CC(CO2)C13       3.33823    1.456510    1.416930   2.0442   81.10 -0.2048  0.0691  0.2739  1033.7418  0.171810 -403.030151 -403.022813 -403.021868 -403.061438  30.373 -1851.969822 -1865.140608 -1876.401885 -1715.354210
90123    gdb_90124              CN1CC23CCC(O2)C13       3.69742    1.401910    1.305960   2.2574   79.74 -0.2070  0.0823  0.2893  1065.5824  0.172128 -403.070050 -403.062645 -403.061701 -403.101454  30.347 -1877.006803 -1890.135547 -1901.397451 -1740.464610
90124    gdb_90125              OC1CC23CC(CC2)C13       2.84239    1.643750    1.455690   1.3868   83.32 -0.2255  0.0654  0.2909  1006.3723  0.184852 -386.999794 -386.992408 -386.991464 -387.031011  31.343 -1981.524702 -1995.554549 -2007.409449 -1838.487791
90125    gdb_90126              OC1CC23CC(CO2)C13       2.99040    1.755310    1.536680   2.3374   75.71 -0.2296  0.0681  0.2977   935.6409  0.161254 -422.932115 -422.925320 -422.924375 -422.962786  29.239 -1802.722288 -1815.345259 -1826.013539 -1672.457695
90126    gdb_90127              OC1CC23CC(OC2)C13       2.98093    1.648060    1.456680   2.9658   76.23 -0.2251  0.0578  0.2829   968.4458  0.160591 -422.916960 -422.909807 -422.908863 -422.948034  29.928 -1793.212389 -1805.610712 -1816.279620 -1663.200682
90127    gdb_90128              OC1CC23CCC(O2)C13       3.52655    1.576920    1.374890   2.4827   74.56 -0.2492  0.0735  0.3227   982.8022  0.161391 -422.971533 -422.964644 -422.963700 -423.002359  29.290 -1827.457438 -1840.021423 -1850.690331 -1697.290108
90128    gdb_90129               CC1CC23CC12C=CC3       3.29071    1.460900    1.312040   0.2960   86.96 -0.2143  0.0208  0.2351  1078.4269  0.184181 -349.929424 -349.921694 -349.920750 -349.961031  31.962 -2074.042747 -2087.857357 -2099.712257 -1931.506587
90129    gdb_90130               CC1CC23CC12N=CO3       3.46410    1.529560    1.401660   1.3025   74.22 -0.2236  0.0091  0.2327   987.1521  0.148659 -401.908059 -401.900757 -401.899813 -401.939367  29.484 -1775.698613 -1787.114884 -1797.190796 -1652.467140
90130    gdb_90131               CC1CC23CC=CC12N3       2.73833    1.688650    1.453170   1.5628   82.83 -0.2199  0.0148  0.2347  1008.8534  0.172721 -365.969340 -365.961784 -365.960840 -366.000866  31.089 -1950.486225 -1963.520842 -1974.782746 -1814.276611
90131    gdb_90132               CC1CC23CC=CC12O3       2.85003    1.658380    1.426930   2.0373   79.07 -0.2278  0.0019  0.2297  1003.2468  0.159728 -385.850745 -385.843227 -385.842283 -385.882288  30.594 -1888.337733 -1900.507643 -1911.176551 -1758.876352
90132    gdb_90133               CC1OC23CC12C=CC3       3.39335    1.507000    1.376060   1.4246   79.47 -0.2225  0.0108  0.2333  1020.1437  0.160002 -385.846234 -385.838752 -385.837808 -385.877642  30.534 -1885.507040 -1897.699540 -1908.368448 -1755.960945
90133    gdb_90134               OC1CC23CC12C=CC3       3.35789    1.485530    1.330380   1.5329   79.80 -0.2167  0.0192  0.2359  1021.1822  0.160672 -385.854996 -385.847530 -385.846585 -385.886440  30.693 -1891.005274 -1903.207814 -1913.876095 -1761.481769
90134    gdb_90135               OC1CC23CC12N=CO3       3.56497    1.547500    1.419980   0.0905   67.13 -0.2284  0.0046  0.2331   931.2649  0.125149 -437.834109 -437.827079 -437.826135 -437.865248  28.184 -1592.961089 -1602.770310 -1611.660230 -1482.738506
90135    gdb_90136               OC1CC23CC=CC12N3       2.80235    1.712800    1.469690   2.3258   76.06 -0.2188  0.0162  0.2349   960.3118  0.149006 -401.891089 -401.883745 -401.882801 -401.922476  29.918 -1765.049785 -1776.439701 -1786.515613 -1641.867886
90136    gdb_90137               OC1CC23CC=CC12O3       2.92003    1.679160    1.441140   1.9560   72.25 -0.2286  0.0026  0.2311   954.7890  0.136041 -421.772476 -421.765159 -421.764215 -421.803899  29.442 -1702.889999 -1713.408304 -1722.891220 -1586.468254
90137    gdb_90138               CC1CC23CC12CC=C3       3.26166    1.473230    1.317210   0.3313   86.81 -0.2130  0.0204  0.2334  1073.6179  0.184165 -349.929442 -349.921718 -349.920774 -349.961045  31.963 -2074.054042 -2087.872418 -2099.727318 -1931.515373
90138    gdb_90139               CC1CC23CC12OC=N3       3.40157    1.547070    1.405960   1.4516   74.22 -0.2235  0.0088  0.2323   985.5988  0.148675 -401.908394 -401.901095 -401.900151 -401.939722  29.463 -1775.908828 -1787.326982 -1797.402894 -1652.689906
90139    gdb_90140               CC1CC23NC12CC=C3       3.40859    1.481750    1.308480   1.7261   83.42 -0.2065  0.0066  0.2131  1055.4336  0.172695 -365.969148 -365.961535 -365.960590 -366.000683  31.259 -1950.365743 -1963.364592 -1974.625868 -1814.161777
90140    gdb_90141               CC1CC23OC12CC=C3       3.51020    1.493020    1.302830   1.9981   79.54 -0.2280  0.0028  0.2308  1040.8873  0.159697 -385.851852 -385.844297 -385.843353 -385.883386  30.659 -1889.032386 -1901.179078 -1911.847986 -1759.565356
90141    gdb_90142               CC1OC23CC12CC=C3       3.36003    1.517800    1.380570   1.8292   79.25 -0.2198  0.0080  0.2279  1016.7664  0.159931 -385.845911 -385.838439 -385.837494 -385.877319  30.518 -1885.304355 -1897.503130 -1908.171410 -1755.758259
90142    gdb_90143               OC1CC23CC12CC=C3       3.32780    1.498210    1.335470   1.3662   79.77 -0.2164  0.0177  0.2341  1016.9243  0.160672 -385.855219 -385.847766 -385.846822 -385.886650  30.672 -1891.145209 -1903.355906 -1914.024814 -1761.613546
90143    gdb_90144               OC1CC23CC12OC=N3       3.48838    1.563510    1.421750   1.5874   67.19 -0.2289  0.0038  0.2327   931.2269  0.125136 -437.833975 -437.826932 -437.825987 -437.865169  28.186 -1592.877003 -1602.678066 -1611.567359 -1482.688933
90144    gdb_90145               OC1CC23NC12CC=C3       3.50038    1.498630    1.323860   2.6911   75.77 -0.2194 -0.0004  0.2190   999.1460  0.149706 -401.897480 -401.890333 -401.889389 -401.928670  29.539 -1769.060195 -1780.573730 -1790.649642 -1645.754677
90145    gdb_90146               OC1CC23OC12CC=C3       3.59355    1.508540    1.315740   2.1294   72.04 -0.2389 -0.0045  0.2344   986.4478  0.136572 -421.778583 -421.771448 -421.770504 -421.809835  29.044 -1706.722196 -1717.354709 -1726.837625 -1590.193147
90146    gdb_90147                CC1CC23CC12CCC3       3.17348    1.395220    1.237880   0.4373   88.58 -0.2193  0.0827  0.3019  1147.5277  0.208130 -351.139919 -351.131827 -351.130883 -351.171878  33.515 -2205.787634 -2221.152192 -2234.193084 -2050.101396
90147    gdb_90148                CC1CC23CC12CCO3       3.30050    1.421160    1.284070   1.3600   81.13 -0.2100  0.0814  0.2914  1090.5516  0.183861 -387.053257 -387.045339 -387.044395 -387.085159  32.148 -2015.073216 -2028.769227 -2040.624127 -1872.466148
90148    gdb_90149                CC1CC23CC12COC3       3.31002    1.407600    1.265340   1.5485   81.43 -0.2304  0.0794  0.3099  1093.5977  0.184315 -387.058616 -387.050764 -387.049820 -387.090460  31.788 -2018.436037 -2032.173464 -2044.028364 -1875.792573
90149    gdb_90150                CC1CC23CC12OCC3       3.18861    1.458970    1.295750   1.2379   81.21 -0.2108  0.0798  0.2907  1086.5167  0.183800 -387.053889 -387.045943 -387.044999 -387.085845  32.179 -2015.469802 -2029.148243 -2041.003143 -1872.896619
90150    gdb_90151                CC1CC23CC12OCO3       3.19531    1.498860    1.391850   1.2457   73.71 -0.2247  0.0722  0.2969  1019.1793  0.159347 -422.969564 -422.961825 -422.960881 -423.001425  30.779 -1826.221872 -1838.252475 -1848.921383 -1696.704015
90151    gdb_90152                CC1CC23CCCC12N3       2.74593    1.559510    1.355890   1.5038   84.92 -0.2220  0.0829  0.3050  1081.2007  0.196867 -367.184020 -367.176137 -367.175193 -367.215836  32.596 -2084.857237 -2099.463764 -2111.911660 -1935.458639
90152    gdb_90153                CC1CC23CCCC12O3       2.85056    1.542940    1.335950   2.0084   81.28 -0.2383  0.0856  0.3239  1073.8029  0.183756 -387.067538 -387.059621 -387.058677 -387.099493  32.150 -2024.034672 -2037.731311 -2049.586211 -1881.460862
90153    gdb_90154                CC1CC23COCC12N3       2.79080    1.596210    1.389060   3.0350   77.84 -0.2325  0.0756  0.3081  1028.9328  0.172849 -403.097760 -403.090067 -403.089123 -403.129560  30.934 -1894.395078 -1907.343098 -1918.605002 -1758.101378
90154    gdb_90155                CC1CC23COCC12O3       2.90167    1.574930    1.367740   2.6796   74.19 -0.2459  0.0697  0.3157  1021.8111  0.159792 -422.979093 -422.971402 -422.970458 -423.010961  30.440 -1832.201406 -1844.262129 -1854.931037 -1702.687941
90155    gdb_90156                CC1OC23CC12CCC3       3.29678    1.432220    1.291330   1.7064   81.17 -0.2202  0.0739  0.2942  1089.2518  0.183926 -387.057797 -387.049961 -387.049017 -387.089546  32.103 -2017.922107 -2031.669574 -2043.524474 -1875.219030
90156    gdb_90157                CC1OC23CC12COC3       3.44050    1.445440    1.320200   1.3891   74.11 -0.2334  0.0569  0.2902  1036.3319  0.160105 -422.974378 -422.966786 -422.965842 -423.006013  30.367 -1829.242701 -1841.365547 -1852.034455 -1699.583026
90157    gdb_90158                CC1OC23CC12OCC3       3.11480    1.520910    1.408940   0.7341   73.98 -0.2255  0.0560  0.2815  1017.8518  0.159300 -422.968768 -422.961000 -422.960056 -423.000707  30.846 -1825.722375 -1837.734780 -1848.403688 -1696.253463
90158    gdb_90159                CN1CC23CC12CCO3       3.36558    1.479890    1.340190   1.2296   78.33 -0.2099  0.0741  0.2840  1044.7284  0.171925 -403.082958 -403.075148 -403.074204 -403.114784  31.299 -1885.106689 -1897.981292 -1909.243196 -1748.829305
90159    gdb_90160                CN1CC23CC12COC3       3.37792    1.467620    1.321530   1.6175   78.50 -0.2157  0.0668  0.2825  1046.9279  0.172456 -403.088565 -403.080838 -403.079894 -403.120300  30.927 -1888.625132 -1901.551818 -1912.813722 -1752.290645
90160    gdb_90161                OC1CC23CC12CCC3       3.22991    1.417940    1.253960   1.4986   81.48 -0.2226  0.0767  0.2993  1089.4921  0.184602 -387.065618 -387.057774 -387.056829 -387.097443  32.262 -2022.829855 -2036.572302 -2048.426574 -1880.174469
90161    gdb_90162                OC1CC23CC12CCO3       3.36188    1.446100    1.301760   1.2647   74.10 -0.2126  0.0738  0.2863  1032.3593  0.160386 -422.978448 -422.970806 -422.969862 -423.010182  30.844 -1831.796662 -1843.888133 -1854.557041 -1702.199111
90162    gdb_90163                OC1CC23CC12COC3       3.36672    1.431210    1.282120   2.3238   74.43 -0.2332  0.0689  0.3021  1035.9673  0.160805 -422.983715 -422.976122 -422.975177 -423.015411  30.511 -1835.101752 -1847.223971 -1857.892252 -1705.480356
90163    gdb_90164                OC1CC23CC12OCC3       3.24199    1.482630    1.312150   2.3242   74.10 -0.2140  0.0723  0.2863  1030.2072  0.160210 -422.978326 -422.970619 -422.969675 -423.010159  30.949 -1831.720106 -1843.770789 -1854.439697 -1702.184678
90164    gdb_90165                OC1CC23CC12OCO3       3.38605    1.504940    1.361410   1.4235   66.81 -0.2162  0.0683  0.2845   975.7885  0.135701 -458.892031 -458.884447 -458.883503 -458.923905  29.664 -1641.235984 -1651.586118 -1661.069034 -1524.841222
90165    gdb_90166                OC1CC23CCCC12N3       2.78054    1.600560    1.384170   2.2265   78.12 -0.2212  0.0709  0.2921  1025.1619  0.173032 -403.107453 -403.099730 -403.098785 -403.139213  31.517 -1900.477522 -1913.406718 -1924.667994 -1764.158722
90166    gdb_90167                OC1CC23CCCC12O3       2.89279    1.577640    1.359480   1.9000   74.45 -0.2385  0.0689  0.3074  1018.9561  0.160152 -422.990392 -422.982687 -422.981743 -423.022211  30.963 -1839.291630 -1851.343568 -1862.012476 -1709.747417
90167    gdb_90168                OC1CC23COCC12N3       2.83583    1.638290    1.417820   3.9534   71.00 -0.2316  0.0624  0.2939   973.3117  0.149082 -439.020600 -439.013081 -439.012137 -439.052310  29.829 -1709.643250 -1720.922725 -1730.998637 -1586.408013
90168    gdb_90169                OC1CC23COCC12O3       2.94828    1.613320    1.393860   3.2208   67.36 -0.2465  0.0590  0.3055   966.6725  0.136123 -458.901459 -458.893969 -458.893025 -458.933209  29.283 -1647.152139 -1657.561258 -1667.044174 -1530.679566
90169    gdb_90170              CC1CC23CC2(C1)OC3       3.32222    1.327060    1.274660   1.7781   80.90 -0.2168  0.0679  0.2847  1113.0827  0.183577 -387.048860 -387.040946 -387.040002 -387.080950  32.152 -2012.314059 -2026.012580 -2037.867480 -1869.824963
90170    gdb_90171              CC1CC23CC2(CC3)C1       3.24626    1.299550    1.236730   0.4773   88.52 -0.2135  0.0791  0.2927  1168.8006  0.207571 -351.135430 -351.127238 -351.126293 -351.167783  33.680 -2202.970746 -2218.272553 -2231.312817 -2047.531747
90171    gdb_90172              CC1CC23CC2(CC3)O1       3.37937    1.372980    1.308950   1.3839   81.49 -0.2168  0.0792  0.2960  1096.2305  0.183423 -387.056838 -387.048908 -387.047964 -387.088984  32.249 -2017.320326 -2031.008807 -2042.863707 -1874.866370
90172    gdb_90173              CC1CC23CC2(CO3)O1       3.47184    1.394990    1.344970   1.2012   74.00 -0.2251  0.0540  0.2791  1043.8027  0.159334 -422.967555 -422.959895 -422.958951 -422.999452  30.746 -1824.961207 -1837.041383 -1847.710291 -1695.465940
90173    gdb_90174              CC1CC23CCC2(C1)N3       3.41661    1.294960    1.212320   2.0164   85.12 -0.2107  0.0750  0.2857  1156.2972  0.196708 -367.179166 -367.171225 -367.170280 -367.211079  32.735 -2081.811308 -2096.381440 -2108.828708 -1932.473579
90174    gdb_90175              CC1CC23CCC2(C1)O3       3.57870    1.298970    1.196970   1.9566   81.73 -0.2387  0.0873  0.3260  1144.9341  0.183724 -387.066533 -387.058639 -387.057695 -387.098443  32.171 -2023.404026 -2037.115097 -2048.969997 -1880.801978
90175    gdb_90176              CC1OC23CC2(CC3)O1       3.48269    1.445860    1.394310   0.8682   74.28 -0.2228  0.0752  0.2981  1026.2894  0.159030 -422.977755 -422.970065 -422.969121 -423.009601  30.915 -1831.361799 -1843.423149 -1854.092057 -1701.834528
90176    gdb_90177              OC1CC23CC2(C1)OC3       3.42949    1.442080    1.372310   1.8117   73.74 -0.2206  0.0612  0.2818  1006.4755  0.160577 -422.976425 -422.968998 -422.968054 -423.007788  30.531 -1830.527212 -1842.753597 -1853.422505 -1700.696855
90177    gdb_90178              OC1CC23CC2(CC3)C1       3.35620    1.411510    1.327210   1.5775   81.38 -0.2189  0.0714  0.2903  1062.4315  0.184733 -387.063538 -387.055853 -387.054909 -387.095079  32.022 -2021.524636 -2035.366857 -2047.221757 -1878.691037
90178    gdb_90179              OC1CC23CCC2(C1)N3       3.44865    1.308040    1.225550   1.8515   77.97 -0.2134  0.0653  0.2787  1098.9354  0.173053 -403.101696 -403.093970 -403.093026 -403.133492  31.604 -1896.864953 -1909.792266 -1921.054170 -1760.568743
90179    gdb_90180              OC1CC23CCC2(C1)O3       3.61338    1.311760    1.209700   1.3848   74.51 -0.2404  0.0687  0.3090  1087.2599  0.160069 -422.989730 -422.982029 -422.981084 -423.021563  31.062 -1838.876219 -1850.930667 -1861.598947 -1709.340791
90180    gdb_90181              CC1CC23CC4C2C1C34       3.92893    1.489330    1.342080   0.2377   86.43 -0.2641  0.0937  0.3578  1038.9315  0.184855 -349.880256 -349.873247 -349.872303 -349.911238  29.804 -2043.189384 -2057.456429 -2069.311329 -1900.261032
90181    gdb_90182              CC1CC23CC4C2C1N34       4.03056    1.520360    1.368590   1.5754   82.70 -0.2266  0.0865  0.3131  1010.0335  0.173080 -365.920499 -365.913563 -365.912619 -365.951444  29.152 -1919.838058 -1933.261730 -1944.523634 -1783.263861
90182    gdb_90183              CC1CC23CC4C2N1C34       4.01312    1.546290    1.383220   1.4163   82.58 -0.2152  0.0858  0.3010  1001.0434  0.173061 -365.910885 -365.903998 -365.903054 -365.941717  29.148 -1913.805186 -1927.259607 -1938.521511 -1777.160081
90183    gdb_90184              CC1CC23CN4C2C1C34       4.02427    1.497810    1.349940   2.0769   82.35 -0.2200  0.0812  0.3011  1016.5429  0.173021 -365.907072 -365.900137 -365.899193 -365.938038  29.161 -1911.412494 -1924.836794 -1936.098698 -1774.851476
90184    gdb_90185              CC1CC23NC4C2N1C34       4.04804    1.560640    1.396430   1.4329   78.67 -0.2147  0.0616  0.2763   975.3356  0.161461 -381.938021 -381.931244 -381.930300 -381.968781  28.554 -1782.229099 -1794.863365 -1805.532273 -1651.916187
90185    gdb_90186              CC1CC23OC4C2C1C34       3.98412    1.519830    1.367170   2.2090   78.04 -0.2281  0.0759  0.3039   989.5848  0.160295 -385.785144 -385.778293 -385.777349 -385.816024  28.829 -1847.172515 -1859.760973 -1870.429881 -1717.295095
90186    gdb_90187              CC1CC23OC4C2N1C34       4.07088    1.572280    1.405170   1.3890   74.42 -0.2273  0.0541  0.2814   954.4257  0.148265 -401.811181 -401.804435 -401.803491 -401.841930  28.228 -1714.906796 -1726.671962 -1736.747874 -1591.324546
90187    gdb_90188              CC1OC23CC4C2C1C34       4.03807    1.567720    1.412720   1.2947   78.85 -0.2281  0.0916  0.3197   975.5237  0.160400 -385.796366 -385.789581 -385.788637 -385.827131  28.638 -1854.214421 -1866.844295 -1877.513203 -1724.264838
90188    gdb_90189              CC1OC23CN4C2C1C34       4.15328    1.569310    1.418000   1.2008   75.03 -0.2377  0.0775  0.3152   955.1337  0.148535 -401.823628 -401.816915 -401.815971 -401.854383  27.960 -1722.717400 -1734.503274 -1744.579186 -1599.138916
90189    gdb_90190              CN1CC23CN4C2C1C34       4.28877    1.531140    1.373290   1.8268   79.46 -0.2109  0.0799  0.2908   982.6340  0.161234 -381.934293 -381.927482 -381.926537 -381.965145  28.329 -1779.889745 -1792.502676 -1803.170957 -1649.634565
90190    gdb_90191              CN1CC23OC4C2C1C34       4.23032    1.556940    1.393790   1.8434   75.13 -0.2127  0.0698  0.2826   954.8535  0.148524 -401.812007 -401.805280 -401.804335 -401.842780  27.997 -1715.425118 -1727.202207 -1737.277492 -1591.857929
90191    gdb_90192              OC1CC23CC4C2C1C34       3.97907    1.521070    1.369700   1.3904   79.31 -0.2583  0.0760  0.3343   980.4308  0.161360 -385.804496 -385.797755 -385.796811 -385.835296  28.544 -1859.316070 -1871.973554 -1882.642462 -1729.388449
90192    gdb_90193              OC1CC23CC4C2C1N34       4.08209    1.553170    1.396790   1.5151   75.58 -0.2297  0.0661  0.2959   952.0788  0.149556 -401.843732 -401.837056 -401.836112 -401.874494  27.919 -1735.332841 -1747.141933 -1757.217845 -1611.758749
90193    gdb_90194              OC1CC23CN4C2C1C34       4.07059    1.532530    1.380650   3.0285   75.31 -0.2218  0.0687  0.2905   957.3749  0.149514 -401.831028 -401.824369 -401.823425 -401.861795  27.889 -1727.360967 -1739.180727 -1749.256639 -1603.790012
90194    gdb_90195              OC1CC23OC4C2C1C34       4.03836    1.552670    1.395600   2.2720   71.06 -0.2304  0.0653  0.2957   931.7004  0.136784 -421.709080 -421.702515 -421.701571 -421.739752  27.544 -1663.108438 -1674.098631 -1683.581547 -1546.215434
90195    gdb_90196              CC1CC23CC4C2CC134       2.93316    1.691110    1.514340   0.4326   87.41 -0.2115  0.0708  0.2824   998.6301  0.183055 -349.817291 -349.809837 -349.808893 -349.848543  31.297 -2003.678280 -2017.666083 -2029.520983 -1860.919355
90196    gdb_90197              CC1CC23CC4C2OC134       2.95200    1.734820    1.547150   1.8598   79.31 -0.2105  0.0584  0.2690   955.4986  0.158729 -385.734883 -385.727586 -385.726642 -385.766101  30.114 -1815.633286 -1827.941875 -1838.610783 -1685.967963
90197    gdb_90198              CC1CC23CC4N2CC134       3.04750    1.676680    1.504230   2.1371   83.50 -0.1998  0.0539  0.2538   982.4607  0.171055 -365.840486 -365.833064 -365.832119 -365.871723  30.870 -1869.629180 -1882.747883 -1894.009160 -1733.238216
90198    gdb_90199              CC1CC23CN4C2CC134       3.01517    1.680440    1.524350   2.0505   83.67 -0.2006  0.0493  0.2498   980.2505  0.171112 -365.839685 -365.832244 -365.831300 -365.870955  30.864 -1869.126545 -1882.233326 -1893.495230 -1732.756289
90199    gdb_90200              CC1CC23NC4C2NC134       2.98395    1.753300    1.569970   1.5035   79.67 -0.2067  0.0607  0.2674   943.9086  0.160247 -381.888830 -381.881642 -381.880697 -381.919907  29.867 -1751.361304 -1763.737664 -1774.405944 -1621.247313
90200    gdb_90201              CC1CC23NC4C2OC134       2.99122    1.772960    1.580650   1.1980   75.85 -0.2126  0.0552  0.2678   926.0836  0.147126 -401.768710 -401.761532 -401.760587 -401.799851  29.462 -1688.255861 -1699.749944 -1709.825228 -1564.919595
90201    gdb_90202              CC1CC23OC4C2CC134       3.03303    1.747320    1.572900   1.8152   79.44 -0.2101  0.0636  0.2737   945.2236  0.158774 -385.736509 -385.729271 -385.728327 -385.767607  30.056 -1816.653615 -1828.999227 -1839.668135 -1686.912992
90202    gdb_90203              CC1CC23OC4C2NC134       3.02443    1.761400    1.582730   1.7931   75.47 -0.2060  0.0554  0.2614   925.2373  0.147066 -401.765762 -401.758579 -401.757635 -401.796903  29.481 -1686.405965 -1697.896909 -1707.972821 -1563.069698
90203    gdb_90204              CC1CC23OC4C2OC134       3.02713    1.777940    1.590320   0.9237   71.78 -0.2137  0.0479  0.2616   908.6518  0.133857 -421.643824 -421.636645 -421.635701 -421.675051  29.091 -1622.159711 -1632.764613 -1642.247529 -1505.614974
90204    gdb_90205              CC1NC23CC4C2OC134       3.04629    1.744710    1.544190   0.8016   76.02 -0.2087  0.0503  0.2590   936.3750  0.146958 -401.770905 -401.763694 -401.762749 -401.802050  29.720 -1689.633243 -1701.106618 -1711.181902 -1566.299487
90205    gdb_90206              CC1OC23CC4C2CC134       3.09086    1.749160    1.532600   1.5251   79.81 -0.2233  0.0531  0.2764   951.4990  0.159184 -385.734928 -385.727776 -385.726832 -385.765929  29.766 -1815.661523 -1828.061101 -1838.730009 -1685.860032
90206    gdb_90207              CC1OC23CC4C2NC134       3.09848    1.770870    1.549650   1.2090   75.80 -0.2139  0.0444  0.2582   928.2210  0.147748 -401.769079 -401.762037 -401.761092 -401.800037  29.050 -1688.487412 -1700.066836 -1710.142120 -1565.036311
90207    gdb_90208              CC1OC23CC4C2OC134       3.11558    1.779950    1.557330   2.2532   72.02 -0.2232  0.0374  0.2606   912.8007  0.134590 -421.648765 -421.641768 -421.640824 -421.679728  28.616 -1625.260233 -1635.979341 -1645.462257 -1508.549834
90208    gdb_90209              CC1OC23CN4C2CC134       3.18613    1.722010    1.528670   0.6992   76.55 -0.2180  0.0274  0.2454   938.1825  0.146901 -401.757441 -401.750211 -401.749267 -401.788559  29.524 -1681.184462 -1692.645914 -1702.721826 -1557.833763
90209    gdb_90210              CN1CC23CC4C2CC134       3.15378    1.717980    1.482510   0.7437   84.60 -0.2029  0.0662  0.2691   978.4720  0.171339 -365.852318 -365.845002 -365.844058 -365.883520  30.308 -1877.053867 -1890.239086 -1901.500990 -1740.640940
90210    gdb_90211              CN1CC23CC4N2CC134       3.28930    1.683310    1.465510   1.7000   81.05 -0.2015  0.0487  0.2502   967.7682  0.159216 -381.874355 -381.867010 -381.866066 -381.905641  29.960 -1742.278111 -1754.555952 -1765.224860 -1612.295269
90211    gdb_90212              CN1CC23OC4C2CC134       3.23376    1.741430    1.472690   2.5086   76.81 -0.2070  0.0524  0.2593   945.3411  0.146753 -401.763783 -401.756564 -401.755620 -401.795035  29.218 -1685.164124 -1696.632479 -1706.708391 -1561.897511
90212    gdb_90213              OC1CC23CC4C2CC134       2.98152    1.767890    1.567950   1.5370   80.32 -0.2116  0.0601  0.2717   933.7927  0.159573 -385.741337 -385.734200 -385.733256 -385.772293  29.953 -1819.683229 -1832.092219 -1842.761127 -1689.853499
90213    gdb_90214              OC1CC23CC4C2OC134       3.01588    1.744440    1.549510   2.5924   71.99 -0.2179  0.0362  0.2540   909.5527  0.134978 -421.656512 -421.649405 -421.648461 -421.687705  28.974 -1630.121545 -1640.771628 -1650.254544 -1513.555473
90214    gdb_90215              OC1CC23CC4N2CC134       3.09252    1.755330    1.558740   2.6437   76.51 -0.2016  0.0470  0.2486   917.0118  0.147476 -401.763853 -401.756732 -401.755788 -401.794824  29.556 -1685.208050 -1696.737900 -1706.813812 -1561.765107
90215    gdb_90216              OC1CC23CN4C2CC134       3.06743    1.758250    1.577350   3.2637   76.62 -0.2014  0.0397  0.2411   915.6773  0.147481 -401.762457 -401.755304 -401.754359 -401.793454  29.585 -1684.332047 -1695.841817 -1705.917102 -1560.905420
90216    gdb_90217              OC1CC23NC4C2NC134       3.06213    1.834130    1.622090   2.7211   72.29 -0.2147  0.0505  0.2652   877.9679  0.137314 -417.814974 -417.808334 -417.807390 -417.845591  27.936 -1568.682766 -1579.625268 -1589.108184 -1451.395059
90217    gdb_90218              OC1CC23NC4C2OC134       3.06198    1.856450    1.632590   2.6662   68.51 -0.2216  0.0428  0.2643   860.5743  0.124099 -437.693503 -437.686832 -437.685888 -437.724236  27.617 -1504.729559 -1514.764055 -1523.653975 -1394.252207
90218    gdb_90219              OC1CC23OC4C2CC134       3.11820    1.813600    1.619430   2.3054   71.99 -0.2206  0.0539  0.2745   882.7213  0.135836 -421.662507 -421.655785 -421.654840 -421.693186  28.200 -1633.883461 -1644.775135 -1654.257424 -1516.994850
90219    gdb_90220              OC1CC23OC4C2NC134       3.10836    1.823550    1.626690   1.9413   68.18 -0.2152  0.0421  0.2573   864.2754  0.123979 -437.689842 -437.683131 -437.682187 -437.720622  27.733 -1502.432249 -1512.441645 -1521.331565 -1391.984389
90220    gdb_90221              OC1CC23OC4C2OC134       3.10314    1.837210    1.630720   1.1436   64.52 -0.2232  0.0321  0.2554   849.2962  0.110695 -457.566625 -457.559876 -457.558932 -457.597568  27.421 -1437.383411 -1446.480409 -1454.777333 -1333.775400
90221    gdb_90222                CC1CC23CCC12CC3       2.45968    1.610590    1.469400   0.1021   88.25 -0.2124  0.0794  0.2918  1078.7900  0.206516 -351.097635 -351.089320 -351.088376 -351.130196  34.026 -2179.254043 -2194.478667 -2207.519559 -2023.945566
90222    gdb_90223                CC1CC23CCC12CO3       2.56238    1.650240    1.478270   1.8055   80.83 -0.2267  0.0580  0.2848  1030.9342  0.182761 -387.018249 -387.010224 -387.009280 -387.050446  32.399 -1993.105381 -2006.734249 -2018.589149 -1850.683428
90223    gdb_90224                CC1CC23CCC12OC3       2.50823    1.654090    1.508760   1.6575   80.83 -0.2268  0.0611  0.2879  1029.7013  0.182713 -387.018931 -387.010867 -387.009923 -387.051154  32.448 -1993.533342 -2007.137737 -2018.992637 -1851.127705
90224    gdb_90225                CC1CC23COC12CN3       2.65437    1.687800    1.525410   2.3085   77.38 -0.2130  0.0493  0.2623   994.3950  0.171420 -403.055101 -403.047159 -403.046215 -403.087097  31.828 -1867.626171 -1880.417942 -1891.679846 -1731.455463
90225    gdb_90226                CC1CC23COC12CO3       2.69802    1.699010    1.521230   1.3474   73.65 -0.2398  0.0352  0.2751   976.6463  0.158923 -422.934953 -422.927169 -422.926225 -422.966893  30.794 -1804.503158 -1816.505523 -1827.174431 -1675.034874
90226    gdb_90227                CC1OC23CCC12CC3       2.52275    1.700160    1.524250   1.5960   81.02 -0.2260  0.0636  0.2896  1020.0028  0.182531 -387.023616 -387.015550 -387.014606 -387.055783  32.622 -1996.473222 -2010.076362 -2021.931262 -1854.032444
90227    gdb_90228                CC1OC23CCC12OC3       2.57311    1.742370    1.559470   1.3033   73.75 -0.2391  0.0406  0.2797   973.0330  0.158709 -422.939774 -422.931988 -422.931044 -422.971645  31.015 -1807.528379 -1819.529489 -1830.198397 -1678.016797
90228    gdb_90229                CN1CC23CCC12CO3       2.62565    1.680560    1.529470   1.2293   78.44 -0.2098  0.0498  0.2596  1000.0889  0.170777 -403.050251 -403.042239 -403.041294 -403.082407  31.654 -1864.582753 -1877.330598 -1888.591874 -1728.512446
90229    gdb_90230                OC1CC23CCC12CC3       2.48711    1.621820    1.477400   1.4922   80.78 -0.2200  0.0645  0.2846  1030.4517  0.182733 -387.022825 -387.014660 -387.013716 -387.055341  32.986 -1995.976862 -2009.517879 -2021.372779 -1853.755085
90230    gdb_90231                OC1CC23CCC12CO3       2.60425    1.693100    1.511110   1.6161   73.89 -0.2262  0.0536  0.2797   973.2188  0.159081 -422.942746 -422.934932 -422.933987 -422.974771  31.252 -1809.393336 -1821.376875 -1832.045156 -1679.978390
90231    gdb_90232                OC1CC23CCC12OC3       2.53910    1.663360    1.515200   2.6764   73.36 -0.2339  0.0533  0.2872   982.7241  0.159092 -422.942418 -422.934568 -422.933624 -422.974475  31.324 -1809.187513 -1821.148462 -1831.817370 -1679.792647
90232    gdb_90233                OC1CC23CNC12CO3       2.70047    1.728070    1.541440   2.0111   70.32 -0.2377  0.0355  0.2732   938.8856  0.148509 -438.983992 -438.976672 -438.975728 -439.015405  29.840 -1686.671401 -1698.075750 -1708.151662 -1563.249793
90233    gdb_90234                OC1CC23COC12CN3       2.71821    1.735640    1.565250   2.0601   70.06 -0.2217  0.0372  0.2589   933.8533  0.148135 -438.981296 -438.973808 -438.972864 -439.012943  30.238 -1684.979637 -1696.278564 -1706.354476 -1561.704866
90234    gdb_90235                OC1CC23COC12CO3       2.73580    1.732380    1.544900   2.3913   66.88 -0.2380  0.0310  0.2691   925.6154  0.135059 -458.853666 -458.846067 -458.845123 -458.885612  29.658 -1617.161602 -1627.502322 -1636.985238 -1500.812020
90235    gdb_90236                CC1CC23CC1C2CO3       2.78052    1.618500    1.411500   1.8970   82.07 -0.2363  0.0583  0.2946  1030.5327  0.184218 -386.984822 -386.977410 -386.976466 -387.016153  31.254 -1972.129638 -1986.143169 -1997.998069 -1829.164262
90236    gdb_90237                CC1CC23CCC2C1C3       3.38911    1.364400    1.304180   0.1015   90.33 -0.2288  0.0818  0.3106  1121.2720  0.208507 -351.077559 -351.069994 -351.069049 -351.108912  32.520 -2166.656173 -2182.351428 -2195.391692 -2010.589664
90237    gdb_90238                CC1CC23CCC2C1O3       3.63115    1.371760    1.317640   1.8718   82.94 -0.2330  0.0605  0.2935  1081.6535  0.183784 -386.989511 -386.982009 -386.981065 -387.020893  31.590 -1975.072027 -1989.029082 -2000.883983 -1832.138655
90238    gdb_90239                CC1CC23CN1C2CO3       2.83210    1.666930    1.451890   0.9328   78.66 -0.2214  0.0374  0.2589   995.2043  0.172068 -403.004567 -402.997186 -402.996242 -403.035843  30.850 -1835.915631 -1849.059435 -1860.321339 -1699.293117
90239    gdb_90240                CC1CC23COC2C1C3       3.48530    1.392800    1.321240   1.7614   82.56 -0.2417  0.0567  0.2984  1072.6492  0.184239 -386.985988 -386.978559 -386.977615 -387.017333  31.155 -1972.861313 -1986.864176 -1998.719076 -1829.904723
90240    gdb_90241                CC1CC23COC2C1O3       3.73998    1.391630    1.322090   0.6555   75.61 -0.2480  0.0266  0.2746  1038.6185  0.159282 -422.891983 -422.884577 -422.883633 -422.923402  30.342 -1777.539097 -1789.778660 -1800.447568 -1647.743880
90241    gdb_90242                CC1OC23CCC2C1C3       3.38077    1.485730    1.393660   1.3614   83.47 -0.2213  0.0795  0.3008  1045.0680  0.183886 -387.007967 -387.000552 -386.999608 -387.039202  31.397 -1986.653333 -2000.664982 -2012.519882 -1843.627717
90242    gdb_90243                CC1OC23COC2C1C3       3.47771    1.506960    1.408000   2.2797   75.98 -0.2311  0.0511  0.2823  1001.6467  0.159606 -422.911761 -422.904532 -422.903588 -422.942942  29.920 -1789.949970 -1802.300602 -1812.969510 -1660.005406
90243    gdb_90244                CN1CC23CC1C2CO3       3.61565    1.426250    1.351370   1.6572   79.52 -0.2088  0.0528  0.2616  1036.9615  0.172241 -403.013784 -403.006462 -403.005517 -403.045021  30.519 -1841.699382 -1854.880208 -1866.141485 -1705.052395
90244    gdb_90245                CN1CC23COC2C1C3       3.56769    1.445300    1.366510   2.3958   79.72 -0.2049  0.0530  0.2580  1031.9710  0.172197 -403.015867 -403.008520 -403.007576 -403.047148  30.426 -1843.006483 -1856.171622 -1867.433526 -1706.387106
90245    gdb_90246                OC1CC23CC1C2CO3       2.80471    1.665820    1.448770   1.8216   75.17 -0.2378  0.0604  0.2982   972.8952  0.160612 -422.909283 -422.902132 -422.901188 -422.940461  30.010 -1788.395002 -1800.794580 -1811.463488 -1658.448556
90246    gdb_90247                OC1CC23CCC2C1C3       3.50100    1.378040    1.319820   1.3556   83.00 -0.2312  0.0733  0.3045  1063.4083  0.184851 -387.002692 -386.995345 -386.994401 -387.033907  31.369 -1983.343223 -1997.397543 -2009.252443 -1840.305057
90247    gdb_90248                OC1CC23CCC2C1O3       3.74841    1.387020    1.336090   2.5618   75.43 -0.2449  0.0513  0.2962  1022.6533  0.160621 -422.915793 -422.908743 -422.907799 -422.946813  29.979 -1792.480086 -1804.943042 -1815.611950 -1662.434493
90248    gdb_90249                OC1CC23CNC2C1O3       3.81054    1.392000    1.331210   1.4550   71.89 -0.2330  0.0344  0.2674  1001.4415  0.148960 -438.940949 -438.933934 -438.932990 -438.971982  29.468 -1659.661531 -1671.257270 -1681.333182 -1536.001470
90249    gdb_90250                OC1CC23COC2C1C3       3.61243    1.408290    1.338250   1.3310   75.31 -0.2439  0.0529  0.2968  1013.9619  0.160690 -422.911134 -422.903959 -422.903015 -422.942292  29.937 -1789.556522 -1801.941039 -1812.609947 -1659.597525
90250    gdb_90251                OC1CC23COC2C1N3       3.76995    1.402490    1.333660   2.3615   72.12 -0.2403  0.0335  0.2738   996.6503  0.149197 -438.942591 -438.935653 -438.934709 -438.973571  29.113 -1660.691901 -1672.335958 -1682.411870 -1536.998582
90251    gdb_90252                OC1CC23COC2C1O3       3.86810    1.407590    1.340350   1.3591   68.17 -0.2543  0.0167  0.2710   979.5040  0.136120 -458.817136 -458.810189 -458.809245 -458.848164  28.731 -1594.238698 -1604.988554 -1614.471470 -1477.313063
90252    gdb_90253                CC1CC23CCC2CC13       3.29610    1.390650    1.167080   0.1414   89.12 -0.2436  0.0871  0.3308  1165.3214  0.207027 -351.118925 -351.110624 -351.109680 -351.152004  33.450 -2192.613710 -2207.847118 -2220.888010 -2037.630282
90253    gdb_90254                CC1CC23CCC2OC13       3.39493    1.460930    1.213560   1.5885   81.88 -0.2307  0.0659  0.2966  1102.3903  0.183278 -387.045725 -387.037726 -387.036781 -387.078109  31.866 -2010.346818 -2023.992001 -2035.846274 -1868.042210
90254    gdb_90255                CC1CC23COC2CC13       3.35472    1.425720    1.200870   1.9903   81.73 -0.2356  0.0696  0.3052  1105.1070  0.183377 -387.039652 -387.031722 -387.030778 -387.071998  31.693 -2006.535956 -2020.224437 -2032.079337 -1864.207502
90255    gdb_90256                CC1CC23COC2CN13       3.54284    1.449910    1.219660   2.5009   78.30 -0.2114  0.0673  0.2787  1074.4139  0.171616 -403.075880 -403.068119 -403.067175 -403.108114  30.911 -1880.665181 -1893.570531 -1904.832435 -1744.643820
90256    gdb_90257                CC1CC23OCC2CC13       3.25728    1.477100    1.234610   1.6041   81.56 -0.2258  0.0722  0.2980  1089.5900  0.183460 -387.043002 -387.035115 -387.034171 -387.075168  31.724 -2008.638111 -2022.353575 -2034.208475 -1866.196706
90257    gdb_90258                CC1CC23OCC2OC13       3.39205    1.527210    1.262090   1.0353   74.40 -0.2305  0.0514  0.2818  1038.9749  0.159526 -422.965412 -422.957765 -422.956821 -422.997360  30.197 -1823.616455 -1835.704788 -1846.373696 -1694.153191
90258    gdb_90259                CC1OC23CCC2CC13       3.37559    1.459870    1.216540   1.4359   82.02 -0.2246  0.0785  0.3032  1101.9940  0.183295 -387.049041 -387.041122 -387.040177 -387.081314  31.880 -2012.427638 -2026.123022 -2037.977295 -1870.053376
90259    gdb_90260                CC1OC23CCC2OC13       3.47555    1.524810    1.259540   0.8371   74.79 -0.2293  0.0539  0.2833  1043.7785  0.159426 -422.971753 -422.964129 -422.963185 -423.003636  30.302 -1827.595490 -1839.698256 -1850.367164 -1698.091437
90260    gdb_90261                CC1OC23COC2CC13       3.46820    1.479270    1.240050   1.9490   74.69 -0.2381  0.0624  0.3005  1050.1551  0.159410 -422.966137 -422.958491 -422.957547 -422.998171  30.220 -1824.071399 -1836.160360 -1846.829268 -1694.662101
90261    gdb_90262                CN1CC23CCN2CC13       3.75429    1.348850    1.153440   2.0407   83.68 -0.2059  0.0783  0.2843  1141.4368  0.183464 -383.189959 -383.181947 -383.181003 -383.222331  31.690 -1939.979842 -1953.616240 -1965.471140 -1797.307513
90262    gdb_90263                CN1CC23OCC2CC13       3.53937    1.456400    1.214520   2.0938   79.14 -0.2026  0.0727  0.2753  1076.6452  0.171472 -403.074237 -403.066366 -403.065422 -403.106506  30.917 -1879.634184 -1892.470508 -1903.732412 -1743.634785
90263    gdb_90264                OC1CC23CCC2CC13       3.36499    1.423130    1.188290   1.3723   82.09 -0.2388  0.0729  0.3117  1103.8782  0.183544 -387.044489 -387.036455 -387.035510 -387.077227  32.211 -2009.571217 -2023.194438 -2035.048710 -1867.488747
90264    gdb_90265                OC1CC23CCC2OC13       3.40740    1.502560    1.246080   2.8021   74.98 -0.2303  0.0572  0.2875  1041.8743  0.159554 -422.965049 -422.957297 -422.956353 -422.997350  30.626 -1823.388669 -1835.411114 -1846.080022 -1694.146916
90265    gdb_90266                OC1CC23COC2CC13       3.41033    1.468340    1.229710   2.9601   74.84 -0.2344  0.0653  0.2996  1042.4868  0.159880 -422.965018 -422.957354 -422.956410 -422.997185  30.423 -1823.369217 -1835.446882 -1846.115790 -1694.043377
90266    gdb_90267                OC1CC23NCC2OC13       3.40591    1.550480    1.280990   2.1914   71.51 -0.2136  0.0516  0.2652  1003.6019  0.148467 -439.006106 -438.998604 -438.997660 -439.037972  29.800 -1700.548135 -1711.838277 -1721.914189 -1577.410789
90267    gdb_90268                OC1CC23OCC2CC13       3.30630    1.524760    1.267120   1.4196   74.69 -0.2267  0.0639  0.2906  1026.7969  0.159896 -422.968296 -422.960660 -422.959716 -423.000323  30.483 -1825.426191 -1837.521427 -1848.190335 -1696.012500
90268    gdb_90269                OC1CC23OCC2NC13       3.42719    1.520180    1.257050   0.4525   71.52 -0.2094  0.0533  0.2627  1012.9621  0.148179 -439.002504 -438.994908 -438.993964 -439.034591  30.038 -1698.287848 -1709.519004 -1719.594916 -1575.289181
90269    gdb_90270                OC1CC23OCC2OC13       3.40245    1.581880    1.304690   2.0640   67.66 -0.2307  0.0457  0.2763   976.1526  0.135901 -458.885075 -458.877748 -458.876804 -458.916732  28.887 -1636.871032 -1647.382435 -1656.865351 -1520.340100
90270    gdb_90271               CC1=C2CC(O)C2CC1       2.49751    1.460780    1.159270   1.4172   86.45 -0.2210  0.0214  0.2424  1164.8927  0.183071 -387.080400 -387.071793 -387.070848 -387.113361  33.767 -2032.105693 -2045.369351 -2057.223623 -1890.163157
90271    gdb_90272               CC1=C2CC(O)C2OC1       2.47526    1.579430    1.263670   2.5715   79.76 -0.2172  0.0144  0.2316  1082.6158  0.158629 -422.992711 -422.984129 -422.983185 -423.025804  32.400 -1840.746823 -1852.248436 -1862.917344 -1712.002057
90272    gdb_90273               CC1CC2=C(C)CCC12       2.48256    1.414530    1.125240   0.2560   93.70 -0.2107  0.0305  0.2412  1229.9620  0.206518 -351.155691 -351.146729 -351.145785 -351.188955  35.141 -2215.684706 -2230.503331 -2243.544223 -2060.817367
90273    gdb_90274               CC1CC2=C(C)COC12       2.46554    1.519010    1.224970   1.5431   86.16 -0.2186  0.0149  0.2335  1141.5195  0.182383 -387.073928 -387.065102 -387.064158 -387.107161  33.627 -2028.044455 -2041.170688 -2053.025588 -1886.272601
90274    gdb_90275               CC1CC2=C(CCC2)C1       3.88040    1.098890    0.902350   0.0231   92.27 -0.2124  0.0403  0.2526  1377.7058  0.208431 -351.196013 -351.187471 -351.186527 -351.229163  33.518 -2240.987124 -2256.069303 -2269.110195 -2086.048249
90275    gdb_90276               CC1CC2=C(COC2)C1       4.09116    1.098010    0.907160   1.9764   84.90 -0.2184  0.0301  0.2485  1325.7142  0.184355 -387.109920 -387.101566 -387.100622 -387.143016  31.917 -2050.629759 -2064.052176 -2075.907076 -1908.771936
90276    gdb_90277               OC1CC2=C(CCC2)C1       3.46780    1.190970    0.995030   1.2886   84.96 -0.2150  0.0410  0.2560  1256.2340  0.184794 -387.119699 -387.111379 -387.110435 -387.152959  32.237 -2056.766169 -2070.209922 -2082.064822 -1915.011258
90277    gdb_90278               OC1CC2=C(COC2)C1       3.62020    1.193410    1.006300   2.5309   77.73 -0.2208  0.0294  0.2502  1202.7442  0.160724 -423.033574 -423.025498 -423.024554 -423.066561  30.620 -1866.388724 -1878.207856 -1888.876764 -1737.577441
90278    gdb_90279              CC1CC2=CC(=N)OC12       3.32175    1.381140    1.224700   3.8364   81.49 -0.2370 -0.0310  0.2060  1074.0069  0.148874 -401.946080 -401.938412 -401.937468 -401.978103  30.085 -1799.557133 -1810.743735 -1820.819647 -1676.774329
90279    gdb_90280              CC1CC2=CC(=O)CC12       3.34706    1.258590    1.110810   4.2407   83.36 -0.2316 -0.0368  0.1948  1150.4941  0.159970 -385.907406 -385.899495 -385.898551 -385.939840  31.096 -1923.893021 -1935.816319 -1946.485227 -1794.990750
90280    gdb_90281              CC1CC2=CC(=O)NC12       3.38359    1.325360    1.178420   4.5049   79.27 -0.2406 -0.0275  0.2131  1093.2084  0.149322 -401.973533 -401.965837 -401.964892 -402.005534  30.319 -1816.784137 -1827.953170 -1838.028454 -1693.987528
90281    gdb_90282              CC1CC2=CC(=O)OC12       3.33209    1.384160    1.230980   5.1139   75.22 -0.2646 -0.0439  0.2207  1050.9512  0.136753 -421.849154 -421.841642 -421.840698 -421.881091  29.114 -1751.006134 -1761.402075 -1770.884991 -1634.906929
90282    gdb_90283              CC1NC2=CC(=N)OC12       3.52310    1.343200    1.168290   4.2690   79.27 -0.2252 -0.0299  0.1953  1080.6455  0.136714 -417.980830 -417.973083 -417.972139 -418.013141  30.004 -1672.758899 -1683.006748 -1692.489664 -1556.534192
90283    gdb_90284              CC1NC2=CC(=O)CC12       3.58072    1.239930    1.082010   5.1046   80.77 -0.2226 -0.0162  0.2064  1143.0839  0.149260 -401.958242 -401.950568 -401.949624 -401.990338  30.316 -1807.188897 -1818.371735 -1828.447647 -1684.451902
90284    gdb_90285              CC1NC2=CC(=O)NC12       3.56926    1.313560    1.155230   4.6337   76.14 -0.2254 -0.0144  0.2110  1081.3515  0.138154 -418.018599 -418.011059 -418.010114 -418.050506  29.617 -1696.459286 -1706.837030 -1716.319319 -1579.981066
90285    gdb_90286              CN1CC2=CC(=O)CC12       4.40624    1.130610    0.941100   3.9929   81.76 -0.2319 -0.0441  0.1878  1232.4585  0.147915 -401.937172 -401.929319 -401.928375 -401.969509  30.293 -1793.967282 -1805.037796 -1815.113708 -1671.381517
90286    gdb_90287      [NH3+]C1CC2=CC(=O)O[C-]12       1.92163    1.419700    0.824270   2.9287   77.44 -0.2404 -0.0621  0.1783  1353.8665  0.121341 -437.869170 -437.859150 -437.858205 -437.905737  33.993 -1614.962182 -1622.895151 -1631.784444 -1508.145718
90287    gdb_90288              OC1CC2=CC(=N)OC12       3.44037    1.407530    1.255230   4.9251   75.22 -0.2364 -0.0310  0.2054  1021.2638  0.125067 -437.864330 -437.856904 -437.855960 -437.896168  28.888 -1611.925039 -1621.485766 -1630.375686 -1502.141084
90288    gdb_90289              OC1CC2=CC(=O)CC12       3.47417    1.285270    1.124150   5.3012   76.72 -0.2301 -0.0362  0.1940  1097.1799  0.136430 -421.829935 -421.822311 -421.821367 -421.862039  29.816 -1738.946038 -1749.271699 -1758.754615 -1622.951627
90289    gdb_90290              OC1CC2=CC(=O)NC12       3.50181    1.347570    1.200790   5.5372   72.82 -0.2389 -0.0270  0.2119  1042.1278  0.125443 -437.892361 -437.884855 -437.883911 -437.924269  29.227 -1629.514744 -1639.025270 -1647.915190 -1519.774715
90290    gdb_90291               CC1CC2=CC(C)CC12       3.00862    1.216380    1.087510   0.4396   92.69 -0.2204  0.0249  0.2453  1265.3471  0.206635 -351.150336 -351.141570 -351.140626 -351.183435  34.935 -2212.324395 -2227.266012 -2240.306904 -2057.353517
90291    gdb_90292               CC1CC2=CC(C)OC12       2.91102    1.380060    1.223700   1.2375   85.29 -0.2256  0.0101  0.2357  1142.8635  0.182282 -387.073104 -387.064445 -387.063501 -387.106187  33.582 -2027.527387 -2040.758414 -2052.613314 -1885.661407
90292    gdb_90293               CC1CC2=CC(O)CC12       3.04550    1.222000    1.095030   2.1527   85.15 -0.2312  0.0142  0.2454  1208.6125  0.183352 -387.075710 -387.067272 -387.066328 -387.108559  33.599 -2029.162676 -2042.532382 -2054.387282 -1887.149859
90293    gdb_90294               CC1CC2C(O)CC2=C1       3.06400    1.246970    1.125040   1.1767   85.52 -0.2309  0.0154  0.2463  1198.1271  0.183146 -387.075066 -387.066635 -387.065690 -387.107936  33.554 -2028.758560 -2042.132659 -2053.986932 -1886.758921
90294    gdb_90295               CC1OC2=NC(C)CC12       3.38280    1.219980    1.097870   3.6253   80.11 -0.2438  0.0228  0.2666  1201.5180  0.171474 -403.141552 -403.133219 -403.132275 -403.174289  32.446 -1921.874952 -1934.421367 -1945.683271 -1786.169228
90295    gdb_90296               CC1OC2C(O)CC2=C1       2.88438    1.467600    1.318490   2.4804   78.79 -0.2228  0.0093  0.2321  1060.7303  0.158768 -422.992125 -422.983804 -422.982860 -423.024877  32.243 -1840.379103 -1852.044495 -1862.713403 -1711.420356
90296    gdb_90297               CN1CC2=CC(O)CC12       4.04880    1.080920    0.928910   1.8169   83.59 -0.2188  0.0074  0.2262  1297.0403  0.171349 -403.107366 -403.099000 -403.098056 -403.140109  32.767 -1900.422929 -1912.948636 -1924.210540 -1764.720970
90297    gdb_90298               OC1CC2=CC(O)CC12       3.13152    1.243060    1.121550   1.4190   78.06 -0.2409  0.0050  0.2459  1148.1817  0.159760 -422.999707 -422.991582 -422.990637 -423.032306  32.294 -1845.136876 -1856.925260 -1867.593541 -1716.082120
90298    gdb_90299               CC1CC2=CC3CC3C12       2.85757    1.617910    1.314200   0.4887   87.91 -0.2169  0.0208  0.2377  1058.7806  0.184611 -349.924113 -349.916488 -349.915543 -349.955791  31.552 -2070.710047 -2084.590546 -2096.444818 -1928.218440
90299    gdb_90300               CC1CC2=CC3NC3C12       2.87023    1.677860    1.355150   1.1647   84.52 -0.2235  0.0141  0.2377  1021.6029  0.173216 -365.965077 -365.957607 -365.956663 -365.996606  30.685 -1947.811154 -1960.899737 -1972.161641 -1811.603423
90300    gdb_90301               CC1CC2=CC3OC3C12       2.89207    1.711100    1.382230   1.5925   80.31 -0.2365  0.0010  0.2375   992.9464  0.160448 -385.850202 -385.842827 -385.841883 -385.881696  29.924 -1887.996996 -1900.256639 -1910.925547 -1758.504866
90301    gdb_90302               CC1OC2=NC3CC3C12       3.11214    1.634950    1.355500   3.6417   75.36 -0.2345  0.0133  0.2478   990.1286  0.149209 -401.910832 -401.903619 -401.902675 -401.942223  29.084 -1777.438695 -1788.910815 -1798.986727 -1654.259306
90302    gdb_90303               CN1CC2=CC3NC3C12       3.51916    1.460110    1.180300   1.5968   82.95 -0.2118  0.0053  0.2171  1083.3736  0.161002 -381.993154 -381.985722 -381.984778 -382.024762  29.858 -1816.825553 -1829.048800 -1839.717709 -1687.044769
90303    gdb_90304               CN1CC2=CC3OC3C12       3.55998    1.472240    1.187840   2.1659   78.76 -0.2207 -0.0080  0.2127  1061.0282  0.148268 -401.876824 -401.869485 -401.868540 -401.908410  29.091 -1756.098369 -1767.491423 -1777.566707 -1633.041344
90304    gdb_90305               OC1CC2=CC3CC3C12       2.92152    1.695660    1.373260   1.4705   81.27 -0.2163  0.0192  0.2356   991.8905  0.160921 -385.848523 -385.841179 -385.840235 -385.879891  30.303 -1886.943408 -1899.222504 -1909.891412 -1757.372212
90305    gdb_90306               OC1CC2=CC3CN3C12       2.96159    1.758440    1.409040   2.7065   77.71 -0.2173  0.0091  0.2264   956.4841  0.148977 -401.881507 -401.874255 -401.873311 -401.912807  29.534 -1759.036994 -1770.484641 -1780.560553 -1635.800501
90306    gdb_90307               OC1CC2=CC3NC3C12       2.91930    1.800730    1.450010   2.7123   77.17 -0.2339  0.0035  0.2374   939.7669  0.150221 -401.895858 -401.889035 -401.888091 -401.926728  28.656 -1768.042376 -1779.759224 -1789.835136 -1644.536054
90307    gdb_90308               OC1CC2=CC3OC3C12       2.95100    1.814360    1.462850   2.5363   73.04 -0.2463 -0.0109  0.2354   919.5758  0.137390 -421.778063 -421.771266 -421.770322 -421.808955  28.116 -1706.395891 -1717.240502 -1726.723418 -1589.640939
90308    gdb_90309              CC1CC2=CCC(=O)C12       2.46061    1.711240    1.211630   2.4188   81.92 -0.2354 -0.0158  0.2197  1071.2927  0.159367 -385.896305 -385.888255 -385.887311 -385.928917  31.346 -1916.927043 -1928.763118 -1939.432026 -1788.136469
90309    gdb_90310              CC1CC2=CCC(=O)N12       2.63266    1.617770    1.065050   3.7514   80.14 -0.2052  0.0022  0.2075  1130.7137  0.148072 -401.973076 -401.964969 -401.964025 -402.006100  30.705 -1816.497365 -1827.408492 -1837.484404 -1694.342698
90310    gdb_90311              CC1CC2=CNC(=O)C12       2.65350    1.637600    1.268230   3.1164   78.33 -0.2061 -0.0044  0.2017  1033.9651  0.148971 -401.964265 -401.956430 -401.955486 -401.996465  30.601 -1810.968384 -1822.050193 -1832.126105 -1688.296649
90311    gdb_90312              CC1CC2=NCC(=N)N12       2.55818    1.719450    1.125930   1.8844   80.04 -0.2201  0.0007  0.2208  1092.5080  0.149315 -398.132979 -398.124943 -398.123999 -398.166262  30.303 -1755.962827 -1766.917879 -1776.993791 -1633.610495
90312    gdb_90313              CC1CC2=NCC(=O)N12       2.66533    1.621310    1.075570   3.6530   75.35 -0.2403 -0.0108  0.2295  1107.0726  0.136879 -418.035258 -418.027345 -418.026401 -418.068241  29.475 -1706.912959 -1717.056642 -1726.539558 -1591.109938
90313    gdb_90314              CC1NC2=NCC(=O)C12       2.55894    1.732490    1.210770   2.3324   73.78 -0.2357 -0.0306  0.2052  1030.9073  0.136871 -418.002608 -417.994871 -417.993927 -418.034945  29.665 -1686.424790 -1696.678914 -1706.161830 -1570.216398
90314    gdb_90315              CC1OC2=NCC(=O)C12       2.62134    1.706100    1.193100   2.5029   69.64 -0.2464 -0.0394  0.2070  1024.5566  0.124120 -437.878663 -437.871014 -437.870070 -437.911014  28.864 -1620.919125 -1630.339918 -1639.229838 -1511.457083
90315    gdb_90316              CN1CC2=CCC(=O)C12       2.75917    1.564480    1.062480   2.8040   80.41 -0.2179 -0.0192  0.1987  1129.8237  0.147299 -401.923157 -401.915140 -401.914196 -401.955759  30.581 -1785.172744 -1796.140346 -1806.216258 -1662.753268
90316    gdb_90317              CN1CC2=CNC(=O)C12       2.82153    1.605780    1.082570   2.9908   77.07 -0.2091 -0.0177  0.1914  1090.4503  0.136991 -417.989941 -417.982170 -417.981226 -418.022148  29.745 -1678.476133 -1688.708923 -1698.191839 -1562.186166
90317    gdb_90318              OC1CC2=CCC(=O)C12       2.54564    1.717720    1.233120   3.5491   75.61 -0.2341 -0.0139  0.2202  1025.2074  0.135550 -421.816991 -421.809137 -421.808193 -421.849507  30.198 -1730.823562 -1741.004895 -1750.487811 -1615.087684
90318    gdb_90319              OC1CC2=CNC(=O)C12       2.75947    1.670150    1.301150   3.9933   72.17 -0.2055 -0.0049  0.2006   981.2641  0.125294 -437.885370 -437.877792 -437.876848 -437.917347  29.341 -1625.127828 -1634.593174 -1643.483094 -1515.431097
90319    gdb_90320               CC1CC2=CCC(C)C12       2.32493    1.653020    1.176230   0.4514   91.62 -0.2197  0.0291  0.2488  1163.9252  0.207057 -351.143810 -351.135120 -351.134176 -351.177053  34.711 -2208.229271 -2223.218579 -2236.259471 -2053.348755
90320    gdb_90321               CC1CC2=CCC(O)C12       2.41365    1.699150    1.214190   1.3697   84.69 -0.2299  0.0196  0.2495  1099.4273  0.183471 -387.071908 -387.063544 -387.062600 -387.104648  33.437 -2026.776886 -2040.193029 -2052.047929 -1884.695671
90321    gdb_90322               CC1CC=C2CC(O)C12       2.40585    1.714890    1.209270   1.5425   84.97 -0.2219  0.0255  0.2474  1100.6920  0.183178 -387.068939 -387.060432 -387.059488 -387.101839  33.626 -2024.913812 -2038.240221 -2050.095121 -1882.932998
90322    gdb_90323               CC1NC2=NCC(O)C12       2.55820    1.724090    1.253880   1.9883   76.20 -0.2309  0.0225  0.2534  1042.0540  0.160806 -419.182470 -419.174301 -419.173357 -419.215033  31.958 -1798.947194 -1810.707340 -1821.376248 -1669.509657
90323    gdb_90324               CC1OC2=NCC(C)C12       2.52489    1.676180    1.216150   3.8307   78.83 -0.2441  0.0249  0.2690  1086.5068  0.171897 -403.134245 -403.125986 -403.125042 -403.166827  32.236 -1917.289744 -1929.882594 -1941.144498 -1781.486756
90324    gdb_90325               CC1OC2=NCC(O)C12       2.63639    1.707430    1.257700   2.7220   72.01 -0.2537  0.0138  0.2675  1026.3713  0.148353 -439.060369 -439.052408 -439.051464 -439.092683  30.915 -1734.598656 -1745.600771 -1755.676683 -1611.742434
90325    gdb_90326               CN1CC2=CCC(O)C12       2.82535    1.543320    1.166870   2.3618   82.55 -0.2288  0.0082  0.2370  1109.8395  0.171754 -403.110132 -403.101957 -403.101013 -403.142538  32.222 -1902.158619 -1914.804180 -1926.066084 -1766.245190
90326    gdb_90327               OC1CC2=CCC(O)C12       2.48506    1.785620    1.267080   1.5010   77.43 -0.2336  0.0152  0.2488  1028.4925  0.160400 -423.001361 -422.993462 -422.992517 -423.033461  31.634 -1846.174776 -1858.104977 -1868.773258 -1716.806893
90327    gdb_90328               CC1CC2=CCC3C1C23       2.63199    1.713490    1.677180   0.5909   87.06 -0.2205  0.0023  0.2228   974.9685  0.185304 -349.923195 -349.915930 -349.914986 -349.954341  30.634 -2070.133993 -2084.240396 -2096.095296 -1927.308552
90328    gdb_90329               CC1OC2=NCC3C1C23       2.86852    1.801830    1.701070   3.2110   74.87 -0.2459 -0.0217  0.2241   904.2663  0.149408 -401.894961 -401.888103 -401.887159 -401.925816  28.333 -1767.479500 -1779.174385 -1789.250297 -1643.963766
90329    gdb_90330               CC1OC2=NCC3C1N23       2.97430    1.816550    1.707910   3.4360   70.89 -0.2515 -0.0212  0.2303   884.1680  0.137982 -417.946551 -417.939783 -417.938839 -417.977471  27.246 -1651.248518 -1662.110699 -1671.593615 -1534.150946
90330    gdb_90331               OC1CC2=CCC3C1C23       2.65739    1.805690    1.783160   1.2685   80.73 -0.2176  0.0032  0.2208   908.4240  0.161851 -385.848889 -385.841966 -385.841022 -385.879736  29.229 -1887.173077 -1899.716354 -1910.385262 -1757.274949
90331    gdb_90332               OC1CC2=CCN3C1C23       2.70222    1.854300    1.835590   2.6283   76.69 -0.2202 -0.0077  0.2124   876.4320  0.149806 -401.879230 -401.872369 -401.871425 -401.910041  28.562 -1757.608156 -1769.301159 -1779.377071 -1634.064811
90332    gdb_90333                 CC12CCC=C1CC2O       2.85513    1.438390    1.205390   1.4249   85.01 -0.2219  0.0188  0.2408  1121.6455  0.182759 -387.076742 -387.068112 -387.067168 -387.109333  34.281 -2029.810265 -2043.059490 -2054.914390 -1887.635551
90333    gdb_90334                 CC12OCC=C1CC2O       2.85688    1.520790    1.259510   2.3658   78.13 -0.2270  0.0042  0.2311  1059.9516  0.158388 -422.996752 -422.988254 -422.987310 -423.029338  32.934 -1843.282587 -1854.836910 -1865.505818 -1714.219674
90334    gdb_90335                 CC1CC2=CCCC12C       2.24160    1.538520    1.436900   0.4709   91.57 -0.2194  0.0245  0.2439  1120.2601  0.206570 -351.150815 -351.142072 -351.141128 -351.183436  35.275 -2212.624972 -2227.581021 -2240.621913 -2057.354145
90335    gdb_90336                 CC1CC2=CCCC12O       2.30158    1.543230    1.457730   1.1549   84.42 -0.2317  0.0132  0.2449  1076.3501  0.182744 -387.077913 -387.069316 -387.068372 -387.110550  34.239 -2030.545078 -2043.815011 -2055.669911 -1888.399229
90336    gdb_90337                 CC1CC2=CCOC12C       2.21520    1.687670    1.532870   1.2286   84.43 -0.2237  0.0094  0.2331  1046.8329  0.182123 -387.072794 -387.064124 -387.063179 -387.105474  33.966 -2027.332859 -2040.556984 -2052.411257 -1885.213994
90337    gdb_90338                 CC1NC2=NCCC12O       2.43434    1.592160    1.443810   1.9440   76.19 -0.2231  0.0129  0.2360  1029.9636  0.159982 -419.183719 -419.175318 -419.174374 -419.216231  32.753 -1799.730953 -1811.345517 -1822.014425 -1670.261413
90338    gdb_90339                 CC1OC2=NCCC12C       2.40204    1.600180    1.439650   3.8113   78.81 -0.2417  0.0200  0.2617  1052.1980  0.171450 -403.138729 -403.130346 -403.129402 -403.171170  32.734 -1920.103494 -1932.618533 -1943.880437 -1784.212027
90339    gdb_90340                 CC1OC2=NCCC12O       2.49487    1.598430    1.435770   3.0773   71.94 -0.2424  0.0035  0.2460  1014.4030  0.147469 -439.060481 -439.052248 -439.051304 -439.092884  31.757 -1734.668937 -1745.500370 -1755.576282 -1611.868563
90340    gdb_90341                 OC1CC2=CCCC12O       2.33872    1.579280    1.491230   1.3313   77.71 -0.2304  0.0116  0.2420  1023.4766  0.158899 -423.000995 -422.992526 -422.991582 -423.033613  33.194 -1845.945108 -1857.517629 -1868.186537 -1716.902275
90341    gdb_90342                CC1CC2=CCCC2=C1       3.90209    1.183630    0.976050   0.0635   94.94 -0.1950  0.0010  0.1960  1278.0162  0.184581 -349.993037 -349.984818 -349.983874 -350.026326  32.089 -2113.960477 -2127.468236 -2139.323136 -1972.479788
90342    gdb_90343                CC1CC2=CCOC2=N1       4.06791    1.288740    1.051080   3.6349   82.03 -0.2284 -0.0221  0.2064  1156.5500  0.149817 -401.980735 -401.973226 -401.972282 -402.012893  29.172 -1821.303457 -1832.589834 -1842.665746 -1698.605367
90343    gdb_90344                CC1OC2=NCCC2=C1       4.07153    1.295490    1.060550   3.7837   81.97 -0.2270 -0.0212  0.2058  1154.8431  0.149812 -401.983098 -401.975523 -401.974579 -402.015198  29.273 -1822.786261 -1834.031222 -1844.107134 -1700.051775
90344    gdb_90345                OC1CC2=CCCC2=C1       3.91890    1.195370    0.988840   2.0087   87.21 -0.2083 -0.0110  0.1973  1215.0824  0.161249 -385.918736 -385.910848 -385.909904 -385.951629  30.792 -1931.002698 -1942.940429 -1953.609337 -1802.388453
90345    gdb_90346                 CC1CC2=CCCCC12       2.82511    1.376000    1.116680   0.3134   92.24 -0.2244  0.0310  0.2553  1211.3718  0.208307 -351.166790 -351.158508 -351.157563 -351.199218  33.673 -2222.649428 -2237.894759 -2250.935024 -2067.257492
90346    gdb_90347                 CC1CC2=CCCOC12       2.70829    1.560760    1.235990   1.0790   84.77 -0.2324  0.0164  0.2488  1103.3136  0.184065 -387.082754 -387.074580 -387.073636 -387.115219  32.350 -2033.582849 -2047.118218 -2058.973118 -1891.329069
90347    gdb_90348                 CC1CC2=CCOCC12       2.96212    1.396300    1.138310   1.5129   85.17 -0.2329  0.0233  0.2563  1154.9110  0.184297 -387.079870 -387.071826 -387.070881 -387.112166  32.115 -2031.773113 -2045.390058 -2057.244331 -1889.413284
90348    gdb_90349                 CC1NC2=NCCOC12       2.90095    1.606970    1.241680   1.5025   76.70 -0.2302  0.0214  0.2516  1052.1885  0.161376 -419.193508 -419.185571 -419.184627 -419.225868  30.794 -1805.873638 -1817.779366 -1828.448274 -1676.308717
90349    gdb_90350                 CC1OC2=NCCCC12       3.08172    1.421090    1.120640   3.7027   79.83 -0.2379  0.0318  0.2697  1143.2742  0.173340 -403.158969 -403.151042 -403.150097 -403.191281  31.122 -1932.804276 -1945.605460 -1956.866736 -1796.831861
90350    gdb_90351                 CC1OC2=NCCNC12       3.05890    1.494380    1.180070   4.0303   76.67 -0.2335  0.0258  0.2593  1091.2316  0.162063 -419.193898 -419.186118 -419.185174 -419.226062  30.317 -1806.118367 -1818.122614 -1828.791522 -1676.430454
90351    gdb_90352                 CC1OC2=NCCOC12       2.98850    1.596280    1.230640   2.4071   72.42 -0.2504  0.0128  0.2632  1041.2946  0.148827 -439.072486 -439.064673 -439.063728 -439.104882  29.765 -1742.202182 -1753.297169 -1763.372454 -1619.397416
90352    gdb_90353                 CN1CC2=CCOCC12       3.55174    1.298700    1.007800   1.2043   83.44 -0.2159  0.0181  0.2341  1204.6635  0.172204 -403.113729 -403.105702 -403.104758 -403.146031  31.333 -1904.415769 -1917.154202 -1928.416106 -1768.437079
90353    gdb_90354                 OC1CC2=CCCCC12       2.86245    1.404190    1.145800   1.3109   85.04 -0.2351  0.0221  0.2572  1150.3185  0.184839 -387.091239 -387.083273 -387.082329 -387.123453  32.336 -2038.907263 -2052.573154 -2064.428054 -1896.495978
90354    gdb_90355                 OC1CC2=CCCOC12       2.79987    1.621000    1.258920   1.4296   77.48 -0.2398  0.0098  0.2496  1043.1420  0.160684 -423.007655 -422.999840 -422.998896 -423.039831  30.865 -1850.124318 -1862.107230 -1872.776138 -1720.804126
90355    gdb_90356                 OC1CC2=CCOCC12       3.03060    1.431890    1.155270   2.5514   78.45 -0.2340  0.0218  0.2559  1099.2924  0.160555 -423.003553 -422.995700 -422.994756 -423.035735  30.977 -1847.550276 -1859.509342 -1870.178250 -1718.233849
90356    gdb_90357               CC12CC(=O)C1CC2O       2.43958    1.430800    1.228450   3.6885   75.74 -0.2346 -0.0135  0.2211  1106.8197  0.157629 -423.022174 -423.013404 -423.012460 -423.055526  33.606 -1859.235121 -1870.618762 -1881.287670 -1730.652879
90357    gdb_90358               CC12CC(=O)N1CC2O       2.24946    1.666530    1.383910   4.1860   72.14 -0.2352  0.0019  0.2370  1026.0710  0.146550 -439.076606 -439.068132 -439.067188 -439.109508  32.374 -1744.787519 -1755.467723 -1765.543635 -1622.300273
90358    gdb_90359               CC12NC(=O)C1CC2O       2.31779    1.569250    1.328630   4.3503   72.17 -0.2381  0.0295  0.2675  1050.5586  0.147012 -439.094659 -439.086066 -439.085121 -439.127706  32.747 -1756.115939 -1766.721469 -1776.796754 -1633.719681
90359    gdb_90360               CC12OC(=N)C1CC2O       2.40484    1.550230    1.316680   3.6687   73.57 -0.2553  0.0300  0.2853  1057.9189  0.146748 -439.070355 -439.061811 -439.060867 -439.103451  32.474 -1740.864961 -1751.501238 -1761.577150 -1618.499451
90360    gdb_90361               CC12OC(=O)C1CC2O       2.41520    1.556590    1.318530   5.2121   68.35 -0.2661  0.0126  0.2787  1036.8334  0.134764 -458.974660 -458.966285 -458.965340 -459.007635  31.430 -1693.086425 -1702.940199 -1712.422488 -1577.382551
90361    gdb_90362               CC1CC2C(=N)OC12C       2.32263    1.540600    1.315490   2.9839   80.30 -0.2550  0.0293  0.2843  1103.1184  0.170447 -403.150457 -403.141709 -403.140765 -403.183590  33.664 -1927.462919 -1939.748918 -1951.010822 -1792.005689
90362    gdb_90363               CC1CC2C(=O)CC12C       2.38227    1.405330    1.201450   3.1625   82.65 -0.2344 -0.0150  0.2193  1165.5213  0.181090 -387.095651 -387.086599 -387.085655 -387.129422  34.864 -2041.675833 -2054.660249 -2066.515149 -1900.241579
90363    gdb_90364               CC1CC2C(=O)CC12O       2.43570    1.415360    1.214590   3.4982   75.45 -0.2377 -0.0183  0.2194  1118.9862  0.157346 -423.020935 -423.012109 -423.011165 -423.054387  33.817 -1858.457637 -1869.806138 -1880.475046 -1729.938147
90364    gdb_90365               CC1CC2C(=O)NC12C       2.27870    1.522990    1.286960   3.9537   79.14 -0.2386  0.0326  0.2711  1110.7097  0.170649 -403.170402 -403.161600 -403.160655 -403.203569  33.971 -1939.978586 -1952.230700 -1963.491976 -1804.542692
90365    gdb_90366               CC1CC2C(=O)OC12C       2.32732    1.549290    1.318680   4.2950   75.03 -0.2659  0.0119  0.2779  1081.6439  0.158475 -423.055031 -423.046448 -423.045504 -423.088049  32.624 -1879.853184 -1891.354169 -1902.023077 -1751.061354
90366    gdb_90367               CC1CN2C(=O)CC12C       2.18173    1.642790    1.347490   3.8926   78.69 -0.2360  0.0010  0.2370  1080.6373  0.170434 -403.151961 -403.143305 -403.142361 -403.184947  33.470 -1928.406693 -1940.750423 -1952.012327 -1792.857219
90367    gdb_90368               CC1NC2C(=N)OC12C       2.38194    1.553680    1.308630   3.7177   77.08 -0.2332  0.0215  0.2547  1084.1916  0.158842 -419.185810 -419.177168 -419.176224 -419.218764  33.174 -1801.043074 -1812.506408 -1823.175316 -1671.850893
90368    gdb_90369               CC1NC2C(=O)CC12O       2.50324    1.434360    1.214690   3.6323   72.22 -0.2235 -0.0211  0.2024  1096.4800  0.145758 -439.057895 -439.049131 -439.048186 -439.091168  33.361 -1733.046199 -1743.544424 -1753.619709 -1610.791758
90369    gdb_90370               CC1NC2C(=O)OC12C       2.37403    1.568300    1.315030   5.0788   71.70 -0.2366  0.0048  0.2414  1061.6969  0.146851 -439.089779 -439.081295 -439.080351 -439.122639  32.154 -1753.053696 -1763.727624 -1773.803536 -1630.540093
90370    gdb_90371               CC1OC2C(=N)NC12C       2.29149    1.602330    1.309400   4.2790   77.65 -0.2314  0.0205  0.2519  1081.1550  0.158498 -419.183723 -419.174990 -419.174046 -419.216730  33.490 -1799.733463 -1811.139694 -1821.808602 -1670.574540
90371    gdb_90372               CC1OC2C(=N)OC12C       2.33556    1.621010    1.338150   3.4829   73.52 -0.2560  0.0069  0.2629  1054.5505  0.146335 -439.068721 -439.060234 -439.059290 -439.101605  32.108 -1739.839611 -1750.511657 -1760.587569 -1617.341069
90372    gdb_90373               CC1OC2C(=O)CC12C       2.32028    1.519550    1.252450   3.8820   75.65 -0.2317 -0.0318  0.2000  1104.3939  0.157241 -423.015573 -423.006821 -423.005877 -423.048903  33.224 -1855.092934 -1866.487870 -1877.156778 -1726.496887
90373    gdb_90374               CC1OC2C(=O)CC12O       2.36824    1.532280    1.263790   4.1004   68.59 -0.2364 -0.0357  0.2006  1057.9574  0.133304 -458.938825 -458.930233 -458.929289 -458.972049  32.252 -1670.599640 -1680.317245 -1689.800161 -1555.052016
90374    gdb_90375               CC1OC2C(=O)NC12C       2.30157    1.600230    1.307140   4.6771   72.29 -0.2356  0.0119  0.2476  1062.5477  0.146501 -439.089125 -439.080551 -439.079607 -439.122060  32.457 -1752.643305 -1763.260757 -1773.336669 -1630.176766
90375    gdb_90376               CC1OC2C(=O)OC12C       2.33163    1.633970    1.343360   4.3658   68.20 -0.2569 -0.0104  0.2465  1033.0945  0.134347 -458.971703 -458.963375 -458.962431 -459.004492  31.087 -1691.230881 -1701.114148 -1710.597064 -1575.410290
90376    gdb_90377               OC1CC2C(=O)CC12O       2.52090    1.417340    1.213570   2.1087   68.19 -0.2449 -0.0243  0.2206  1070.5933  0.133773 -458.946441 -458.937867 -458.936922 -458.979708  32.614 -1675.378749 -1685.107649 -1694.589937 -1559.858107
90377    gdb_90378               CC12C(C#C)N1CC2O       2.26148    1.547350    1.319510   1.8668   78.85 -0.2294  0.0344  0.2638  1073.7239  0.145286 -401.864515 -401.855378 -401.854434 -401.897856  34.520 -1748.374361 -1758.639153 -1768.715065 -1626.418614
90378    gdb_90379               CC12C(C#N)N1CC2O       2.29967    1.568890    1.347320   4.0733   73.27 -0.2536  0.0136  0.2673  1038.9780  0.134990 -417.971575 -417.962804 -417.961860 -418.004735  32.411 -1666.951303 -1676.556583 -1686.039499 -1551.259351
90379    gdb_90380               CC12C(CC1O)C2C#C       2.53135    1.357220    1.168730   0.8105   82.36 -0.2414  0.0488  0.2902  1148.0927  0.157247 -385.828783 -385.819639 -385.818695 -385.862080  35.202 -1874.556381 -1885.705961 -1896.374869 -1746.195650
90380    gdb_90381               CC12C(CC1O)C2C#N       2.53745    1.375650    1.180920   3.3986   76.80 -0.2634  0.0299  0.2933  1116.8901  0.147020 -401.937383 -401.928594 -401.927650 -401.970555  33.067 -1794.099687 -1804.582852 -1814.658764 -1672.037891
90381    gdb_90382               CC1CC2C(C#C)C12C       2.09437    1.497380    1.285120   0.9684   89.35 -0.2381  0.0499  0.2880  1155.4543  0.180828 -349.902741 -349.893335 -349.892390 -349.936153  36.483 -2057.298924 -2070.061830 -2081.916102 -1915.895419
90382    gdb_90383               CC1CC2C(C#C)C12O       2.11907    1.512260    1.287130   0.7038   81.76 -0.2343  0.0474  0.2817  1110.1578  0.157207 -385.826525 -385.817414 -385.816469 -385.859661  35.336 -1873.139465 -1884.309753 -1894.978034 -1744.677705
90383    gdb_90384               CC1CC2C(C#N)C12C       2.09990    1.523970    1.307100   4.3582   83.61 -0.2742  0.0321  0.3064  1122.5956  0.170698 -366.011997 -366.002975 -366.002031 -366.045227  34.299 -1977.253876 -1989.368565 -2000.630469 -1842.113538
90384    gdb_90385               CC1CC2C(C#N)C12O       2.12841    1.540060    1.308130   3.2358   76.29 -0.2654  0.0289  0.2943  1077.1528  0.146993 -401.935357 -401.926621 -401.925677 -401.968339  33.161 -1792.828354 -1803.344777 -1813.420689 -1670.647331
90385    gdb_90386               CC1CN2C(C#C)C12C       2.17628    1.530860    1.282100   1.5869   85.68 -0.2264  0.0313  0.2576  1127.8503  0.169111 -365.941336 -365.932055 -365.931110 -365.974655  35.665 -1932.913463 -1944.865627 -1956.126903 -1797.828973
90386    gdb_90387               CC1CN2C(C#N)C12C       2.18121    1.559370    1.304210   3.6419   79.99 -0.2512  0.0104  0.2616  1095.2749  0.158863 -382.048239 -382.039316 -382.038372 -382.081406  33.554 -1851.391886 -1862.679518 -1873.348426 -1722.589389
90387    gdb_90388               CC1NC2C(C#N)C12N       2.12213    1.555170    1.317280   5.5824   76.94 -0.2294  0.0341  0.2635  1077.1395  0.148113 -398.091053 -398.082268 -398.081324 -398.124085  33.417 -1729.653885 -1740.138933 -1750.214845 -1607.144048
90388    gdb_90389               CC1NC2C(C#N)C12O       2.14367    1.550580    1.310930   4.3027   73.20 -0.2379  0.0309  0.2688  1059.9086  0.135270 -417.968123 -417.959458 -417.958514 -418.001087  32.670 -1664.785142 -1674.456938 -1683.939854 -1548.970198
90389    gdb_90390               CC1OC2C(C#C)C12C       2.15508    1.523830    1.283180   2.0166   82.49 -0.2281  0.0468  0.2749  1118.7389  0.156549 -385.820010 -385.810812 -385.809868 -385.853364  35.014 -1869.051244 -1880.166939 -1890.835847 -1740.726281
90390    gdb_90391               CC1OC2C(C#C)C12O       2.17842    1.539610    1.286160   1.9707   75.01 -0.2292  0.0422  0.2714  1073.3700  0.132832 -421.741748 -421.732839 -421.731895 -421.774829  33.894 -1683.607902 -1693.127214 -1702.610130 -1568.226567
90391    gdb_90392               CC1OC2C(C#N)C12C       2.15990    1.552030    1.306260   4.9922   76.83 -0.2536  0.0273  0.2809  1085.6361  0.146361 -401.928560 -401.919733 -401.918789 -401.961747  32.863 -1788.563175 -1799.022495 -1809.098407 -1666.510792
90392    gdb_90393               CC1OC2C(C#N)C12N       2.16761    1.572850    1.313640   5.0655   73.29 -0.2438  0.0258  0.2696  1057.6261  0.135519 -417.973301 -417.964688 -417.963744 -418.006204  32.448 -1668.034384 -1677.738810 -1687.221726 -1552.181162
90393    gdb_90394               CC1OC2C(C#N)C12O       2.18596    1.569260    1.308390   3.9425   69.63 -0.2559  0.0226  0.2785  1040.2761  0.122635 -437.849685 -437.841177 -437.840233 -437.882551  31.714 -1602.735170 -1611.616932 -1620.506852 -1493.596294
90394    gdb_90395               CN1CC2C(C#N)C12C       2.21662    1.536200    1.337930   3.7845   80.93 -0.2183  0.0291  0.2474  1085.2646  0.158551 -382.045134 -382.036103 -382.035158 -382.078500  33.642 -1849.443471 -1860.663331 -1871.331612 -1720.765847
90395    gdb_90396               NC12C(CC1O)C2C#N       2.61055    1.377800    1.185970   3.4338   73.13 -0.2502  0.0291  0.2793  1089.5866  0.136252 -417.983795 -417.975196 -417.974252 -418.016763  32.563 -1674.619463 -1684.332675 -1693.815591 -1558.807030
90396    gdb_90397               OC1CC2C(C#C)C12O       2.21818    1.558620    1.348620   1.1737   74.43 -0.2371  0.0354  0.2725  1038.8797  0.134109 -421.756359 -421.747759 -421.746815 -421.788988  33.646 -1692.776436 -1702.489648 -1711.972564 -1577.111467
90397    gdb_90398               OC1CC2C(C#N)C12O       2.21887    1.594170    1.372370   3.0596   68.99 -0.2596  0.0178  0.2774  1006.8407  0.123832 -437.863767 -437.855521 -437.854577 -437.896255  31.531 -1611.571751 -1620.617921 -1629.507841 -1502.195678
90398    gdb_90399              CC1(C)C2CC(O)C12C       2.15000    1.515530    1.298610   1.3239   86.42 -0.2412  0.0733  0.3146  1164.3021  0.204054 -388.269325 -388.259344 -388.258400 -388.303045  38.754 -2150.315211 -2164.493777 -2177.534669 -1995.477992
90399    gdb_90400              CC1(C)C2CC(O)C12O       2.22629    1.518070    1.319180   2.6261   79.24 -0.2296  0.0672  0.2967  1116.4475  0.180350 -424.194636 -424.184973 -424.184029 -424.228010  37.576 -1967.113958 -1979.714339 -1991.569239 -1825.174560
90400    gdb_90401              CC1(C)N2CC(O)C12C       2.19405    1.563930    1.304190   1.6459   82.81 -0.2242  0.0614  0.2855  1135.4668  0.192224 -404.310897 -404.301024 -404.300080 -404.344555  38.063 -2027.797844 -2041.155000 -2053.602896 -1879.299094
90401    gdb_90402              CC1(O)C2CC(O)C12C       2.18377    1.536340    1.321820   2.0583   79.30 -0.2355  0.0700  0.3054  1112.6409  0.180198 -424.196150 -424.186393 -424.185449 -424.229641  37.731 -1968.064007 -1980.605402 -1992.460302 -1826.198027
90402    gdb_90403              CC1(O)C2CC(O)C12O       2.27046    1.536650    1.334690   1.5688   71.49 -0.2211  0.0629  0.2840  1065.8312  0.156859 -460.123899 -460.114577 -460.113633 -460.156994  36.209 -1786.392621 -1797.429249 -1808.098158 -1657.393086
90403    gdb_90404              CC1CC2C(C)(C)C12C       2.12689    1.465500    1.258990   0.2170   93.39 -0.2370  0.0833  0.3203  1227.4028  0.227558 -352.340261 -352.329986 -352.329041 -352.374304  40.012 -2331.161422 -2346.933233 -2361.159490 -2163.411951
90404    gdb_90405              CC1CC2C(C)(C)C12O       2.19059    1.471620    1.274010   1.1456   85.86 -0.2347  0.0710  0.3057  1180.9369  0.203561 -388.266945 -388.256799 -388.255855 -388.300878  39.120 -2148.821739 -2162.896766 -2175.937658 -1994.118180
90405    gdb_90406              CC1CC2C(C)(O)C12C       2.16086    1.521600    1.299180   1.4379   86.07 -0.2332  0.0690  0.3022  1168.2978  0.203811 -388.272424 -388.262432 -388.261488 -388.306108  38.884 -2152.259861 -2166.431524 -2179.472416 -1997.400053
90406    gdb_90407              CC1CC2C(C)(O)C12O       2.23551    1.523340    1.323110   1.3147   78.77 -0.2370  0.0664  0.3034  1119.9575  0.179855 -424.198433 -424.188581 -424.187637 -424.232015  37.932 -1969.496610 -1981.978391 -1993.833291 -1827.687733
90407    gdb_90408              CC1OC2C(C)(C)C12C       2.20369    1.515980    1.259020   1.6774   86.15 -0.2241  0.0799  0.3040  1180.9442  0.203451 -388.261968 -388.251955 -388.251011 -388.295805  38.494 -2145.698627 -2159.857113 -2172.898005 -1990.934827
90408    gdb_90409              CC1OC2C(C)(C)C12O       2.27655    1.521420    1.282240   1.1959   79.03 -0.2198  0.0619  0.2817  1131.6807  0.179661 -424.186244 -424.176539 -424.175595 -424.219714  37.376 -1961.847903 -1974.421928 -1986.276828 -1819.968745
90409    gdb_90410              CC1OC2C(C)(O)C12C       2.23313    1.581750    1.300080   1.7998   78.59 -0.2251  0.0732  0.2983  1120.5972  0.179934 -424.193420 -424.183803 -424.182859 -424.226892  37.019 -1966.350907 -1978.980153 -1990.835053 -1824.473005
90410    gdb_90411              CC1OC2C(C)(O)C12O       2.30687    1.584590    1.323940   2.2815   71.60 -0.2270  0.0548  0.2818  1071.9517  0.156335 -460.116156 -460.106911 -460.105966 -460.149203  35.784 -1781.533819 -1792.618765 -1803.287046 -1652.504163
90411    gdb_90412               CC1C2CC(O)C2C1=O       2.12798    1.735780    1.410660   2.5168   74.80 -0.2345 -0.0195  0.2150  1032.2769  0.158307 -423.018136 -423.009454 -423.008510 -423.051682  32.855 -1856.701240 -1868.140101 -1878.809009 -1728.240735
90412    gdb_90413               CC1C2CN(C)C2C1=O       2.43613    1.503870    1.163570   3.1342   80.54 -0.2114 -0.0157  0.1958  1150.4072  0.170003 -403.123184 -403.114251 -403.113307 -403.156891  33.275 -1910.348867 -1922.518776 -1933.780680 -1775.251826
90413    gdb_90414             CC1CC2C(C)C(=O)C12       2.28464    1.547020    1.228360   2.7147   82.26 -0.2316 -0.0177  0.2139  1142.1302  0.181735 -387.092594 -387.083555 -387.082611 -387.126476  34.233 -2039.757538 -2052.750111 -2064.605011 -1898.392938
90414    gdb_90415             CC1CC2C(C)C(=O)N12       2.40203    1.606100    1.260270   3.4413   78.82 -0.2324  0.0021  0.2346  1098.7206  0.170930 -403.149666 -403.140944 -403.140000 -403.182977  33.003 -1926.966560 -1939.268874 -1950.530778 -1791.621026
90415    gdb_90416             CC1CC2C(O)C(=N)N12       2.43395    1.634400    1.278030   3.7102   76.73 -0.2233  0.0043  0.2276  1062.6673  0.159675 -419.167497 -419.159019 -419.158075 -419.200462  32.569 -1789.551502 -1801.117747 -1811.786655 -1660.366224
90416    gdb_90417             CC1CC2C(O)C(=O)C12       2.38318    1.576980    1.256360   1.9579   74.99 -0.2394 -0.0321  0.2074  1079.7609  0.158254 -423.015658 -423.006896 -423.005952 -423.049201  32.919 -1855.146272 -1866.534933 -1877.203841 -1726.683885
90417    gdb_90418             CC1CC2C(O)C(=O)N12       2.44982    1.659910    1.301990   2.2336   71.62 -0.2370 -0.0129  0.2242  1034.3570  0.147418 -439.071023 -439.062558 -439.061614 -439.104136  31.681 -1741.284137 -1751.969987 -1762.045900 -1618.929294
90418    gdb_90419               CC1CC2C1C(=O)N2C       2.39498    1.581630    1.228830   3.5659   79.93 -0.2347  0.0317  0.2664  1114.2741  0.171044 -403.163093 -403.154167 -403.153223 -403.196841  33.012 -1935.392123 -1947.566425 -1958.828329 -1800.320811
90419    gdb_90420             CC1CN2C(C)C(=O)C12       2.33573    1.576770    1.238980   1.6455   78.69 -0.2274 -0.0257  0.2016  1114.9465  0.170035 -403.125227 -403.116269 -403.115325 -403.159222  33.390 -1911.630867 -1923.785089 -1935.046993 -1776.714550
90420    gdb_90421               CC1N2CC(O)C2C1=O       2.16152    1.772800    1.442760   1.5169   71.43 -0.2259 -0.0287  0.1972  1001.3615  0.146729 -439.049641 -439.041208 -439.040264 -439.082728  31.889 -1727.866739 -1738.572670 -1748.648582 -1605.495582
90421    gdb_90422             CC1OC2C(C)C(=O)C12       2.23564    1.656860    1.325230   1.9237   75.36 -0.2415 -0.0269  0.2146  1067.4193  0.157784 -423.019654 -423.010938 -423.009994 -423.053097  32.593 -1857.653798 -1869.071325 -1879.740233 -1729.128660
90422    gdb_90423             CC1OC2C(O)C(=O)C12       2.23861    1.727990    1.354400   3.1410   67.92 -0.2361 -0.0398  0.1962  1009.8024  0.134695 -458.941083 -458.932839 -458.931894 -458.974172  30.933 -1672.016556 -1681.952533 -1691.434822 -1556.384217
90423    gdb_90424               CN1C2CC(O)C2C1=O       2.43617    1.612550    1.244910   4.7662   73.35 -0.2332  0.0322  0.2654  1064.5662  0.147382 -439.084887 -439.076226 -439.075282 -439.118425  31.807 -1749.983922 -1760.546781 -1770.622693 -1627.895770
90424    gdb_90425             CN1CC2C(O)C(=O)C12       2.39809    1.580220    1.216100   3.5538   73.37 -0.2211 -0.0303  0.1908  1080.8341  0.146851 -439.044549 -439.036014 -439.035069 -439.078065  31.769 -1724.671463 -1735.313389 -1745.388673 -1602.569507
90425    gdb_90426               CN1CC2C1C(=O)N2C       2.54564    1.589380    1.226480   3.2671   77.23 -0.2103  0.0221  0.2324  1087.6610  0.159343 -419.194372 -419.185574 -419.184629 -419.227934  32.057 -1806.415806 -1817.781249 -1828.449529 -1677.605151
90426    gdb_90427             OC1CC2C(O)C(=O)C12       2.25740    1.706270    1.528230   2.9465   68.08 -0.2373 -0.0366  0.2007   962.4441  0.135673 -458.938694 -458.930714 -458.929770 -458.971147  30.875 -1670.517437 -1680.619077 -1690.101993 -1554.486003
90427    gdb_90428              CC1C(C)C2C(O)CC12       2.37557    1.478180    1.219010   1.2915   84.72 -0.2467  0.0670  0.3138  1165.2543  0.205817 -388.263158 -388.253875 -388.252931 -388.296632  36.456 -2146.445363 -2161.061930 -2174.102822 -1991.453777
90428    gdb_90429              CC1C(O)C2C(O)CC12       2.23014    1.633590    1.336930   2.3071   77.13 -0.2390  0.0520  0.2910  1079.1852  0.183308 -424.196108 -424.187468 -424.186524 -424.229433  34.178 -1968.037651 -1981.279974 -1993.134874 -1826.067505
90429    gdb_90430              CC1C(O)C2C(O)CN12       2.20419    1.722330    1.396100   1.8734   73.67 -0.2124  0.0423  0.2547  1037.0159  0.171744 -440.229731 -440.221308 -440.220364 -440.262832  33.191 -1840.532215 -1853.021527 -1864.283431 -1704.798881
90430    gdb_90431              CC1C(O)C2CC(O)C12       2.16341    1.700910    1.510460   2.5410   77.69 -0.2404  0.0525  0.2929  1035.2481  0.183349 -424.193329 -424.184855 -424.183911 -424.225704  34.136 -1966.293804 -1979.640293 -1991.495193 -1823.727524
90431    gdb_90432              CC1CC2C(C)C(C)C12       2.36677    1.406850    1.171830   0.1846   91.88 -0.2555  0.0722  0.3277  1239.7945  0.229447 -352.334875 -352.325372 -352.324427 -352.368503  37.643 -2327.781659 -2344.037907 -2358.264163 -2159.771771
90432    gdb_90433              CC1CC2C(C)C(O)C12       2.02615    1.640230    1.337750   1.5955   84.13 -0.2475  0.0549  0.3024  1132.0010  0.205955 -388.262736 -388.253431 -388.252487 -388.296319  36.405 -2146.180554 -2160.783316 -2173.824208 -1991.257367
90433    gdb_90434              CC1CC2C(O)C(C)C12       2.31436    1.487400    1.226550   1.3221   84.75 -0.2452  0.0630  0.3082  1168.3077  0.205843 -388.263085 -388.253754 -388.252809 -388.296858  36.405 -2146.399555 -2160.986001 -2174.026266 -1991.595594
90434    gdb_90435              CC1CC2C(O)C(O)C12       2.50107    1.500520    1.273940   2.1483   77.72 -0.2427  0.0499  0.2926  1103.3884  0.182876 -424.193736 -424.184950 -424.184006 -424.226921  34.537 -1966.549200 -1979.699906 -1991.554806 -1824.491203
90435    gdb_90436              CC1OC2C(C)C(C)C12       2.10697    1.606480    1.315310   1.6335   84.79 -0.2339  0.0708  0.3047  1146.4772  0.205494 -388.264390 -388.255060 -388.254116 -388.298204  36.029 -2147.218454 -2161.805528 -2174.846420 -1992.440221
90436    gdb_90437              CC1OC2C(C)C(O)C12       2.25678    1.599690    1.333640   0.8362   77.72 -0.2391  0.0567  0.2958  1094.5566  0.181764 -424.192758 -424.183556 -424.182612 -424.226984  34.863 -1965.935496 -1978.825159 -1990.680059 -1824.530736
90437    gdb_90438              CC1OC2C(C)N(C)C12       2.19924    1.569790    1.249640   1.9033   83.09 -0.2112  0.0828  0.2939  1158.4277  0.192945 -404.310023 -404.300709 -404.299765 -404.343678  35.397 -2027.249401 -2040.957335 -2053.405231 -1878.748768
90438    gdb_90439              CC1OC2C(O)C(C)C12       2.10682    1.690040    1.434430   2.7792   77.68 -0.2327  0.0565  0.2891  1065.7603  0.181837 -424.186174 -424.177117 -424.176173 -424.219531  34.759 -1961.803977 -1974.784628 -1986.639528 -1819.853911
90439    gdb_90440              CC1OC2C(O)C(O)C12       2.49499    1.583620    1.347220   2.3799   71.00 -0.2361  0.0444  0.2805  1041.5130  0.158772 -460.116831 -460.108254 -460.107310 -460.149977  32.957 -1781.957388 -1793.461510 -1804.130418 -1652.989855
90440    gdb_90441              OC1CC2C(O)C(O)C12       2.40999    1.655330    1.366900   3.1603   69.79 -0.2438  0.0489  0.2928  1013.8319  0.160237 -460.127282 -460.119292 -460.118348 -460.159758  32.202 -1788.515484 -1800.387954 -1811.056862 -1659.127521
90441    gdb_90442               CC1CC2C(C)CC=C12       2.77975    1.320810    1.118770   0.3709   91.98 -0.2203  0.0274  0.2476  1233.7213  0.206815 -351.150467 -351.141703 -351.140759 -351.183509  34.851 -2212.406599 -2227.349471 -2240.390363 -2057.399953
90442    gdb_90443               CC1CC2C(O)CC=C12       2.83139    1.349110    1.158660   1.4997   85.04 -0.2312  0.0164  0.2476  1169.0632  0.183205 -387.076851 -387.068390 -387.067446 -387.109646  33.574 -2029.878663 -2043.233937 -2055.088837 -1887.831961
90443    gdb_90444               CC1CC=C2C(O)CC12       2.84842    1.329740    1.120170   1.4404   85.16 -0.2219  0.0205  0.2424  1181.9934  0.183221 -387.073202 -387.064668 -387.063724 -387.106142  33.658 -2027.588883 -2040.898349 -2052.753249 -1885.633170
90444    gdb_90445               CC1CN=C2C(O)CN12       2.90402    1.419430    1.177570   2.8123   76.08 -0.2243  0.0161  0.2404  1108.3039  0.160605 -419.188655 -419.180329 -419.179385 -419.221523  31.749 -1802.828337 -1814.489964 -1825.158872 -1673.582191
90445    gdb_90446               CC1OC2C(C)CC=C12       2.73300    1.436570    1.233110   1.3366   84.29 -0.2344  0.0095  0.2439  1135.7997  0.182706 -387.069770 -387.061162 -387.060218 -387.102723  33.410 -2025.435272 -2038.698302 -2050.553202 -1883.487716
90446    gdb_90447               CC1OC2C(O)CC=C12       2.78716    1.474520    1.290070   2.3964   77.72 -0.2347  0.0072  0.2420  1073.6606  0.158863 -422.989077 -422.980719 -422.979775 -423.021860  32.193 -1838.466456 -1850.108630 -1860.777538 -1709.527161
90447    gdb_90448               CN1CC2C(O)CN=C12       2.94640    1.442050    1.234450   1.8151   77.31 -0.2242  0.0201  0.2443  1085.4345  0.160575 -419.178685 -419.170388 -419.169444 -419.211488  31.612 -1796.572072 -1808.251897 -1818.920805 -1667.285138
90448    gdb_90449               OC1CC2C(O)CC=C12       2.90720    1.345790    1.148350   0.8809   77.68 -0.2393  0.0056  0.2449  1122.1164  0.159914 -423.001267 -422.993145 -422.992201 -423.033788  32.217 -1846.115790 -1857.906057 -1868.574965 -1717.012089
90449    gdb_90450              CC1(C)C2CC(O)CC12       2.88509    1.253050    1.166120   1.4697   85.20 -0.2499  0.0716  0.3216  1210.4170  0.206110 -388.295651 -388.286368 -388.285424 -388.329028  36.647 -2166.835013 -2181.451580 -2194.492472 -2011.782559
90450    gdb_90451              CC1(C)C2CC(O)CN12       2.97787    1.282540    1.190240   1.2210   81.73 -0.2128  0.0691  0.2819  1174.6459  0.194322 -404.334789 -404.325663 -404.324718 -404.367940  35.876 -2042.790289 -2056.616194 -2069.063463 -1893.973392
90451    gdb_90452              CC1(O)C2CC(O)CC12       2.86893    1.282840    1.182970   1.2306   77.90 -0.2358  0.0692  0.3050  1151.8715  0.182289 -424.221187 -424.212167 -424.211223 -424.254293  35.581 -1983.774950 -1996.778819 -2008.633719 -1841.667379
90452    gdb_90453              CC1CC2C(C1)C2(C)C       3.37741    1.056250    1.048460   0.1027   92.86 -0.2514  0.0818  0.3331  1356.9118  0.229368 -352.370776 -352.361024 -352.360080 -352.404719  38.081 -2350.309859 -2366.409858 -2380.636742 -2182.497637
90453    gdb_90454              CC1CC2C(C1)C2(C)O       3.42342    1.058700    1.050640   1.4037   85.44 -0.2396  0.0741  0.3137  1305.8656  0.205525 -388.296105 -388.286617 -388.285673 -388.329801  37.022 -2167.119902 -2181.607830 -2194.648722 -2012.267623
90454    gdb_90455              CC1CC2C(O1)C2(C)C       3.46717    1.128560    1.108030   1.3315   85.64 -0.2263  0.0839  0.3103  1270.9542  0.205159 -388.294110 -388.284670 -388.283726 -388.327940  36.563 -2165.868021 -2180.386070 -2193.426962 -2011.099829
90455    gdb_90456              CC1CC2C(O1)C2(C)O       3.52888    1.131610    1.112110   0.5111   78.12 -0.2220  0.0742  0.2962  1220.2489  0.181294 -424.218499 -424.209313 -424.208369 -424.252066  35.511 -1982.088205 -1994.987908 -2006.842808 -1840.269916
90456    gdb_90457              CC1OC2C(O1)C2(C)C       3.60582    1.182940    1.148860   1.0262   78.64 -0.2372  0.0932  0.3304  1204.5206  0.180756 -424.218522 -424.209222 -424.208278 -424.252213  35.221 -1982.102638 -1994.930805 -2006.785705 -1840.362160
90457    gdb_90458              CC1OC2C(O1)C2(C)O       3.67094    1.187120    1.154480   1.1603   71.18 -0.2333  0.0717  0.3050  1154.1881  0.156985 -460.141830 -460.132837 -460.131893 -460.175191  34.100 -1797.644485 -1808.887564 -1819.556472 -1668.811867
90458    gdb_90459               CC1CC2C(C#C)N2C1       2.38488    1.511510    1.221190   1.4091   83.94 -0.2245  0.0300  0.2545  1122.3616  0.171352 -365.964628 -365.956128 -365.955184 -365.997744  33.335 -1947.529402 -1959.971651 -1971.233555 -1812.317528
90459    gdb_90460               CC1CC2C(C#N)N2C1       2.40486    1.539510    1.245650   3.0843   78.48 -0.2493  0.0090  0.2583  1088.3328  0.161097 -382.071179 -382.063025 -382.062081 -382.104226  31.233 -1865.786942 -1877.557129 -1888.226037 -1736.909144
90460    gdb_90461               CC1CC2C(C1)C2C#C       2.49111    1.372600    1.166550   0.7784   87.97 -0.2386  0.0501  0.2887  1182.2415  0.183014 -349.930870 -349.922148 -349.921204 -349.963951  34.384 -2074.950125 -2088.142247 -2099.997147 -1933.338914
90461    gdb_90462               CC1CC2C(C1)C2C#N       2.51301    1.391270    1.184330   4.0883   82.47 -0.2815  0.0323  0.3138  1149.3932  0.172920 -366.040038 -366.031720 -366.030776 -366.072904  32.167 -1994.849856 -2007.406311 -2018.668215 -1859.481104
90462    gdb_90463               CC1CC2C(O1)C2C#C       2.71028    1.382080    1.201000   1.4741   81.14 -0.2241  0.0466  0.2707  1128.0231  0.158748 -385.850881 -385.842372 -385.841428 -385.883976  32.937 -1888.423075 -1899.971123 -1910.640031 -1759.935587
90463    gdb_90464               CC1CC2C(O1)C2C#N       2.72481    1.402750    1.219020   4.2508   75.75 -0.2487  0.0279  0.2766  1095.8739  0.148617 -401.959254 -401.951140 -401.950196 -401.992119  30.756 -1807.823936 -1818.730670 -1828.806582 -1685.569495
90464    gdb_90465               CC1OC2C(O1)C2C#C       2.89387    1.404650    1.225780   0.7938   74.43 -0.2318  0.0432  0.2751  1079.3986  0.134251 -421.771394 -421.763050 -421.762106 -421.804479  31.591 -1702.211034 -1712.084888 -1721.567804 -1586.832209
90465    gdb_90466               CC1OC2C(O1)C2C#N       2.93196    1.419360    1.244040   4.1590   69.12 -0.2540  0.0236  0.2776  1047.9563  0.124001 -437.878758 -437.870774 -437.869830 -437.911731  29.461 -1620.978739 -1630.189316 -1639.079236 -1511.907007
90466    gdb_90467               OC1CC2C(C#C)N2C1       2.49409    1.470700    1.212170   0.9027   77.19 -0.2260  0.0292  0.2552  1084.7158  0.147620 -401.886616 -401.878336 -401.877392 -401.919515  32.239 -1762.242937 -1773.045505 -1783.121417 -1640.009832
90467    gdb_90468               OC1CC2C(C#N)N2C1       2.24871    1.861780    1.382910   3.6638   71.88 -0.2454  0.0133  0.2587   976.1641  0.137048 -417.992260 -417.984167 -417.983223 -418.025257  30.245 -1679.931327 -1689.962058 -1699.444974 -1564.137091
90468    gdb_90469               OC1CC2C(C1)C2C#C       3.25107    1.204210    1.145120   1.4716   80.35 -0.2467  0.0417  0.2884  1144.5681  0.159607 -385.853221 -385.844916 -385.843971 -385.886007  32.901 -1889.891446 -1901.567506 -1912.235786 -1761.210058
90469    gdb_90470               OC1CC2C(C1)C2C#N       2.55767    1.400850    1.194190   5.2688   75.03 -0.2705  0.0249  0.2954  1094.8875  0.149252 -401.962274 -401.954197 -401.953252 -401.995004  31.034 -1809.719013 -1820.648965 -1830.724250 -1687.379859
90470    gdb_90471               CC1CC2C(C1)C2C=O       3.01904    1.065950    1.003830   3.5442   83.73 -0.2394 -0.0167  0.2227  1304.9875  0.183216 -387.106489 -387.097752 -387.096808 -387.140107  33.209 -2048.476775 -2061.658857 -2073.513757 -1906.946513
90471    gdb_90472               CC1CC2C(C1)N2C=O       2.64884    1.358450    1.189890   3.5957   79.33 -0.2466  0.0095  0.2560  1145.1907  0.171964 -403.166079 -403.157669 -403.156725 -403.199098  31.972 -1937.265865 -1949.763962 -1961.025866 -1801.737099
90472    gdb_90473               CC1CC2C(C=O)N2C1       2.47357    1.593190    1.298950   1.5101   79.72 -0.2355 -0.0358  0.1997  1072.4351  0.171762 -403.141772 -403.133462 -403.132518 -403.174556  32.051 -1922.013004 -1934.573851 -1945.835756 -1786.336773
90473    gdb_90474               CC1CC2C(O1)C2C=O       3.33011    1.082920    1.035280   3.8090   76.97 -0.2374 -0.0191  0.2182  1243.2413  0.158916 -423.027561 -423.019033 -423.018089 -423.061249  31.752 -1862.615512 -1874.151010 -1884.819918 -1734.244113
90474    gdb_90475               CC1OC2C(O1)C2C=O       4.10298    1.069520    1.064030   3.9531   69.56 -0.2386 -0.0209  0.2177  1184.3945  0.134426 -458.949800 -458.941536 -458.940591 -458.983220  30.320 -1677.486552 -1687.409979 -1696.892268 -1562.061919
90475    gdb_90476               OC1CC2C(C1)C2C=O       3.06323    1.071930    1.008440   3.8543   76.15 -0.2445 -0.0215  0.2229  1246.9810  0.159555 -423.029517 -423.021043 -423.020098 -423.062942  32.066 -1863.842920 -1875.412303 -1886.080583 -1735.306486
90476    gdb_90477               OC1CC2C(C1)N2C=O       2.72394    1.361390    1.199310   2.2628   72.00 -0.2509  0.0034  0.2542  1089.7356  0.148460 -439.088543 -439.080399 -439.079455 -439.121362  30.770 -1752.278094 -1763.165376 -1773.241288 -1629.738764
90477    gdb_90478               OC1CC2C(C=O)N2C1       2.33668    1.823590    1.397990   2.9556   72.43 -0.2356 -0.0506  0.1850   980.0134  0.148837 -439.069860 -439.062138 -439.061194 -439.101889  30.194 -1740.554344 -1751.706434 -1761.782346 -1617.519282
90478    gdb_90479              CC1CC2C(C3CC3)C12       2.76882    1.199580    1.018520   0.2394   90.13 -0.2440  0.0867  0.3307  1305.4263  0.206569 -351.110794 -351.101960 -351.101016 -351.144606  34.726 -2187.511434 -2202.410380 -2215.451272 -2032.987970
90479    gdb_90480              CC1CC2C(C3CN3)N12       2.75894    1.365940    1.201570   1.3278   81.71 -0.2269  0.0748  0.3017  1146.5457  0.184000 -383.186263 -383.177784 -383.176840 -383.219534  32.816 -1937.660568 -1951.003920 -1962.858820 -1795.552370
90480    gdb_90481              CC1CC2C(C3CO3)C12       2.63790    1.436360    1.223220   1.6813   82.11 -0.2447  0.0846  0.3293  1132.3670  0.182911 -387.032974 -387.024501 -387.023557 -387.066177  32.805 -2002.345451 -2015.693195 -2027.548095 -1860.554772
90481    gdb_90482              CC1CC2C(C3CO3)N12       2.70848    1.469810    1.263140   1.4463   78.46 -0.2252  0.0799  0.3052  1092.3783  0.171244 -403.070784 -403.062475 -403.061531 -403.103624  32.014 -1877.467395 -1890.028870 -1901.290774 -1741.826305
90482    gdb_90483                CC1CC2C1C2N1CC1       3.78065    1.026680    0.972130   1.0476   87.82 -0.2332  0.0908  0.3240  1349.0135  0.194608 -367.150806 -367.142187 -367.141243 -367.184252  33.579 -2064.015153 -2078.159833 -2090.607729 -1915.639395
90483    gdb_90484              CC1CN2C(C3CN3)C12       2.94295    1.177640    1.034560   2.0872   83.13 -0.2261  0.0719  0.2980  1261.3862  0.184000 -383.188548 -383.179996 -383.179052 -383.222198  32.803 -1939.094426 -1952.391970 -1964.246870 -1797.224054
90484    gdb_90485              CC1CN2C(C3CO3)C12       2.65291    1.488130    1.243630   1.2777   78.35 -0.2258  0.0793  0.3052  1099.0458  0.171302 -403.068683 -403.060327 -403.059383 -403.101710  31.969 -1876.148999 -1888.680981 -1899.942885 -1740.625252
90485    gdb_90486              CC1OC2C(C3CC3)C12       2.90934    1.230980    1.047210   1.4837   82.97 -0.2277  0.0872  0.3149  1243.7464  0.182432 -387.031651 -387.023119 -387.022175 -387.065060  33.177 -2001.515257 -2014.825977 -2026.680878 -1859.853845
90486    gdb_90487              CC1OC2C(C3CO3)C12       2.76460    1.474530    1.241860   2.7240   75.38 -0.2274  0.0835  0.3109  1084.5510  0.158309 -422.949792 -422.941467 -422.940523 -422.983199  31.407 -1813.814765 -1825.477647 -1836.146555 -1685.267036
90487    gdb_90488                CC1OC2C1C2N1CC1       4.02918    1.124940    1.062470   1.1174   79.51 -0.2114  0.0769  0.2883  1225.1169  0.170365 -403.065309 -403.056848 -403.055904 -403.099345  32.225 -1874.031783 -1886.497877 -1897.759781 -1739.141194
90488    gdb_90489              OC1CC2C(C3CC3)C12       2.77272    1.299240    1.154280   1.7404   81.39 -0.2518  0.0707  0.3226  1174.5122  0.183543 -387.036820 -387.028426 -387.027482 -387.070073  33.163 -2004.758851 -2018.156168 -2030.011068 -1862.999547
90489    gdb_90490              OC1CC2C(C3CO3)C12       2.57723    1.587590    1.305730   3.3714   74.45 -0.2442  0.0785  0.3227  1042.1296  0.160167 -422.964289 -422.956423 -422.955478 -422.996795  30.921 -1822.911762 -1834.862671 -1845.530952 -1693.798648
90490    gdb_90491                OC1CC2C1C2N1CC1       3.84585    1.033670    0.978620   1.2736   80.43 -0.2354  0.0820  0.3175  1288.0038  0.171019 -403.073847 -403.065475 -403.064531 -403.107081  32.415 -1879.389455 -1891.911397 -1903.173301 -1743.995603
90491    gdb_90492                OC1CC2C1N2C1CC1       3.97582    1.013870    0.956740   2.0249   80.24 -0.2333  0.0713  0.3046  1306.4544  0.170662 -403.072922 -403.064511 -403.063567 -403.106285  32.728 -1878.809009 -1891.306478 -1902.568382 -1743.496106
90492    gdb_90493              OC1CN2C(C3CC3)C12       2.92805    1.231120    1.088220   1.8141   79.34 -0.2273  0.0575  0.2848  1203.8072  0.171799 -403.076169 -403.067857 -403.066913 -403.109265  32.421 -1880.846531 -1893.406124 -1904.668028 -1745.366083
90493    gdb_90494              OC1CN2C(C3CN3)C12       2.99074    1.215660    1.063370   1.8763   75.60 -0.2373  0.0546  0.2919  1191.1938  0.160584 -419.114939 -419.106693 -419.105749 -419.148270  31.506 -1756.570883 -1768.282711 -1778.951619 -1627.615274
90494    gdb_90495              OC1CN2C(C3CO3)C12       3.00865    1.244450    1.088430   3.1169   72.37 -0.2381  0.0521  0.2902  1158.0068  0.147673 -438.997165 -438.989080 -438.988136 -439.030199  30.737 -1694.937577 -1705.861881 -1715.937793 -1572.533161
90495    gdb_90496               CC12C(C=O)N1CC2O       2.20578    1.678010    1.378100   2.3301   73.56 -0.2507 -0.0594  0.1913  1031.4170  0.146651 -439.048479 -439.039943 -439.038998 -439.081299  32.289 -1727.137574 -1737.778871 -1747.854156 -1604.598871
90496    gdb_90497               CC12C(CC1O)C2C=O       2.74224    1.178780    1.034190   3.2618   77.62 -0.2359 -0.0201  0.2158  1224.6771  0.157420 -423.004490 -422.995379 -422.994435 -423.038190  34.052 -1848.138252 -1859.307912 -1869.976820 -1719.774383
90497    gdb_90498               CC12C(CC1O)N2C=O       3.48284    1.169450    0.970340   3.7922   74.97 -0.2381  0.0054  0.2435  1212.2894  0.145735 -439.059174 -439.050190 -439.049246 -439.092744  33.152 -1733.848783 -1744.208956 -1754.284868 -1611.780712
90498    gdb_90499               CC1CC2C(C=O)C12C       2.04953    1.347990    1.188370   3.5415   84.54 -0.2338 -0.0180  0.2158  1214.0560  0.181057 -387.078671 -387.069284 -387.068340 -387.112629  35.272 -2031.020730 -2043.794930 -2055.649831 -1889.703820
90499    gdb_90500               CC1CC2C(C=O)C12O       2.08997    1.354770    1.194400   2.7148   77.35 -0.2374 -0.0216  0.2158  1167.9467  0.157342 -423.002361 -422.993263 -422.992319 -423.036028  34.159 -1846.802285 -1857.980103 -1868.649011 -1718.417709
90500    gdb_90501               CC1CC2N(C=O)C12C       2.66568    1.230910    1.112520   3.9081   81.98 -0.2349  0.0071  0.2420  1215.5184  0.169498 -403.136549 -403.127365 -403.126421 -403.170279  34.254 -1918.735524 -1930.747929 -1942.009833 -1783.652917
90501    gdb_90502               CC1CN2C(C=O)C12C       2.15704    1.594890    1.307180   2.5229   80.82 -0.2384 -0.0362  0.2022  1103.4283  0.169306 -403.116086 -403.106763 -403.105819 -403.150027  34.425 -1905.894808 -1917.819989 -1929.081893 -1770.944605
90502    gdb_90503       CC1[NH2+]C2[C-](C=O)C12O       2.02840    1.283400    1.180200   1.2080   75.95 -0.2419 -0.0752  0.1667  1191.6960  0.143548 -439.030897 -439.020505 -439.019561 -439.066685  36.742 -1716.104711 -1725.581352 -1735.657264 -1595.428455
90503    gdb_90504               CC1OC2C(C=O)C12C       2.11024    1.398610    1.196710   3.6093   77.46 -0.2305 -0.0209  0.2096  1164.9130  0.156871 -422.998713 -422.989591 -422.988646 -423.032487  33.739 -1844.513132 -1855.675890 -1866.344170 -1716.195699
90504    gdb_90505               OC1CC2C(C=O)C12O       2.16160    1.393200    1.226110   3.8206   70.18 -0.2337 -0.0147  0.2191  1106.5850  0.133969 -458.929939 -458.921166 -458.920222 -458.963307  32.819 -1665.023595 -1674.627621 -1684.110537 -1549.566332
90505    gdb_90506               CC1CC2C(CC#C)C12       2.64531    1.240160    1.009010   0.8843   87.72 -0.2464  0.0607  0.3071  1264.1801  0.181708 -349.890688 -349.881542 -349.880598 -349.924624  35.271 -2049.735558 -2062.661616 -2074.516516 -1908.660867
90506    gdb_90507               CC1CC2C(CC#N)C12       2.65692    1.243100    1.011160   4.1821   82.70 -0.2672  0.0413  0.3085  1237.2636  0.171461 -365.999911 -365.991125 -365.990181 -366.033750  33.166 -1969.669802 -1981.932583 -1993.194487 -1834.911617
90507    gdb_90508               CC1CC2C(CC#N)N12       2.78101    1.290300    1.052340   4.6851   79.09 -0.2406  0.0342  0.2747  1183.3079  0.159755 -382.035235 -382.026622 -382.025678 -382.068725  32.368 -1843.231759 -1854.713919 -1865.382827 -1714.631947
90508    gdb_90509                 CC1CC2C1N2CC#C       4.52314    0.920110    0.898910   1.5375   85.36 -0.2367  0.0487  0.2854  1383.4968  0.169419 -365.926620 -365.917611 -365.916667 -365.960759  34.353 -1923.679040 -1935.801887 -1947.063791 -1789.109108
90509    gdb_90510                 CC1CC2C1N2CC#N       4.64925    0.905240    0.889770   4.7516   80.31 -0.2571  0.0279  0.2850  1366.9243  0.159205 -382.034361 -382.025740 -382.024795 -382.068291  32.242 -1842.683316 -1854.160456 -1864.828736 -1714.359608
90510    gdb_90511               CC1CN2C(CC#N)C12       3.25146    1.038980    0.954760   5.1079   79.48 -0.2442  0.0309  0.2751  1296.7399  0.159853 -382.034549 -382.025875 -382.024931 -382.068453  32.312 -1842.801288 -1854.245169 -1864.914077 -1714.461265
90511    gdb_90512               CC1OC2C(CC#C)C12       2.72646    1.293480    1.050920   1.3961   80.50 -0.2356  0.0581  0.2936  1193.3447  0.157622 -385.811915 -385.803113 -385.802168 -385.845417  33.665 -1863.971559 -1875.335747 -1886.004027 -1735.739467
90512    gdb_90513               CC1OC2C(CC#N)C12       2.72788    1.307150    1.058630   3.4192   75.53 -0.2524  0.0388  0.2912  1162.7088  0.147373 -401.920971 -401.912531 -401.911587 -401.954346  31.555 -1783.801009 -1794.503175 -1804.579087 -1661.866598
90513    gdb_90514               OC1CC2C(CC#C)C12       3.12754    1.077420    0.992300   1.9768   80.93 -0.2482  0.0592  0.3074  1267.0531  0.158415 -385.819634 -385.810856 -385.809912 -385.853290  33.854 -1868.815301 -1880.194549 -1890.863457 -1740.679846
90514    gdb_90515               OC1CC2C(CC#N)C12       3.09689    1.094160    1.006820   4.8585   75.79 -0.2694  0.0423  0.3117  1228.4237  0.148237 -401.929565 -401.921185 -401.920241 -401.963039  31.686 -1789.193821 -1799.933638 -1810.009550 -1667.321533
90515    gdb_90516                 OC1CC2C1N2CC#C       4.61484    0.916460    0.898080   0.9786   77.73 -0.2358  0.0417  0.2775  1329.0133  0.145926 -401.848381 -401.839665 -401.838721 -401.882292  33.116 -1738.250131 -1748.779104 -1758.855016 -1616.652064
90516    gdb_90517                 OC1CC2C1N2CC#N       4.76263    0.896890    0.885460   3.5832   72.81 -0.2536  0.0211  0.2748  1316.7997  0.135656 -417.955545 -417.947209 -417.946265 -417.989198  31.036 -1656.892334 -1666.770581 -1676.253497 -1541.509744
90517    gdb_90518               OC1CN2C(CC#C)C12       3.11522    1.132280    1.046400   2.1953   77.11 -0.2363  0.0474  0.2837  1207.5502  0.146700 -401.855066 -401.846399 -401.845455 -401.888726  32.997 -1742.445028 -1753.004750 -1763.080662 -1620.689457
90518    gdb_90519               OC1CN2C(CC#N)C12       3.10542    1.138800    1.046430   5.8872   72.05 -0.2531  0.0313  0.2844  1180.3823  0.136380 -417.963235 -417.954917 -417.953973 -417.996770  30.924 -1661.717878 -1671.607420 -1681.090336 -1546.261242
90519    gdb_90520               CC1CC2C(CC12)C#C       4.43431    0.986600    0.908690   0.9755   89.15 -0.2492  0.0505  0.2996  1354.2263  0.182038 -349.898687 -349.889815 -349.888871 -349.932574  34.489 -2054.755003 -2067.852998 -2079.707898 -1913.649564
90520    gdb_90521               CC1CC2C(CC12)C#N       4.43475    0.989430    0.910840   4.4537   83.49 -0.2852  0.0308  0.3160  1323.8199  0.171941 -366.007673 -365.999191 -365.998247 -366.041343  32.302 -1974.540527 -1986.994071 -1998.255975 -1839.676293
90521    gdb_90522               CC1CC2C(CN12)C#N       4.22824    1.042170    0.954600   4.7479   80.19 -0.2262  0.0221  0.2483  1266.1034  0.160401 -382.041433 -382.033189 -382.032245 -382.074735  31.337 -1847.121060 -1858.834770 -1869.503678 -1718.403276
90522    gdb_90523               CC1CC2C(NC12)C#N       4.56312    1.023390    0.940280   3.3454   80.46 -0.2464  0.0146  0.2610  1277.3159  0.160504 -382.048237 -382.039906 -382.038962 -382.081274  31.731 -1851.390631 -1863.049748 -1873.718656 -1722.506557
90523    gdb_90524               CC1CC2C(OC12)C#C       4.45478    1.053010    0.960610   1.7855   82.11 -0.2528  0.0225  0.2753  1271.2902  0.158164 -385.822539 -385.813966 -385.813022 -385.855918  32.742 -1870.638214 -1882.146102 -1892.815010 -1742.328939
90524    gdb_90525               CC1CC2C(OC12)C#N       4.47929    1.054660    0.962100   4.5523   76.49 -0.2751  0.0013  0.2763  1242.9951  0.147874 -401.928355 -401.920138 -401.919193 -401.961521  30.704 -1788.434535 -1799.276636 -1809.351920 -1666.368975
90525    gdb_90526               CC1CN2C(CC12)C#N       4.38495    1.028460    0.946150   5.3656   79.87 -0.2364  0.0143  0.2507  1275.5290  0.160255 -382.039549 -382.031211 -382.030267 -382.073360  31.365 -1845.938833 -1857.593557 -1868.262465 -1717.540451
90526    gdb_90527               CC1NC2C(NC12)C#N       4.69386    1.038790    0.955580   3.6836   77.29 -0.2361  0.0136  0.2497  1244.8601  0.148965 -398.089421 -398.081232 -398.080288 -398.122258  31.238 -1728.629790 -1739.488833 -1749.564745 -1605.997589
90527    gdb_90528               CC1NC2C(OC12)C#C       4.63270    1.060840    0.972560   2.4752   78.88 -0.2296  0.0219  0.2515  1243.2749  0.146714 -401.863448 -401.855043 -401.854099 -401.896479  32.210 -1747.704809 -1758.428938 -1768.504850 -1625.554534
90528    gdb_90529               CC1NC2C(OC12)C#N       4.65207    1.063250    0.974850   4.8267   73.36 -0.2474  0.0006  0.2479  1214.5156  0.136370 -417.969196 -417.961141 -417.960197 -418.002032  30.201 -1665.458459 -1675.513036 -1684.995952 -1549.563194
90529    gdb_90530               CC1OC2C(CC12)C#C       4.40799    1.031560    0.959230   1.7772   82.04 -0.2396  0.0457  0.2853  1276.7989  0.158279 -385.826505 -385.817977 -385.817033 -385.859827  32.806 -1873.126915 -1884.663041 -1895.331949 -1744.781872
90530    gdb_90531               CC1OC2C(CC12)C#N       4.39026    1.035150    0.962800   4.4763   76.53 -0.2614  0.0250  0.2864  1246.5690  0.148098 -401.934438 -401.926289 -401.925344 -401.967542  30.673 -1792.251673 -1803.136444 -1813.211728 -1670.147206
90531    gdb_90532               CC1OC2C(NC12)C#C       4.65491    1.060570    0.979710   2.1004   78.83 -0.2327  0.0278  0.2606  1235.6801  0.146753 -401.866272 -401.857839 -401.856894 -401.899362  32.206 -1749.476894 -1760.183453 -1770.258737 -1627.363643
90532    gdb_90533               CC1OC2C(NC12)C#N       4.67266    1.062670    0.981610   3.2482   73.37 -0.2544  0.0061  0.2604  1207.3144  0.136362 -417.972262 -417.964167 -417.963223 -418.005171  30.229 -1667.382402 -1677.411878 -1686.894794 -1551.532945
90533    gdb_90534               CC1OC2C(OC12)C#C       4.60603    1.084630    1.000560   1.1763   75.03 -0.2522  0.0145  0.2667  1205.3208  0.134223 -421.747221 -421.738970 -421.738026 -421.780177  31.128 -1687.042259 -1696.974471 -1706.457387 -1571.582485
90534    gdb_90535               CC1OC2C(OC12)C#N       4.61668    1.087610    1.003050   3.8366   69.56 -0.2740 -0.0076  0.2664  1176.9179  0.123837 -437.851702 -437.843787 -437.842843 -437.884485  29.142 -1604.000855 -1613.254730 -1622.144650 -1494.809897
90535    gdb_90536               OC1CC2C(CC12)C#C       4.50902    1.008840    0.926690   1.8689   81.80 -0.2474  0.0473  0.2947  1283.6510  0.158581 -385.824728 -385.816140 -385.815195 -385.858208  33.231 -1872.011832 -1883.510307 -1894.178587 -1743.765935
90536    gdb_90537               OC1CC2C(CC12)C#N       4.48640    1.014720    0.930810   5.0900   76.23 -0.2698  0.0280  0.2978  1251.9334  0.148467 -401.933674 -401.925476 -401.924532 -401.966979  31.042 -1791.772256 -1802.626279 -1812.702191 -1669.793919
90537    gdb_90538               OC1CC2C(NC12)C#N       4.52636    1.060430    0.967210   1.5580   72.74 -0.2573  0.0031  0.2604  1198.3690  0.137706 -417.976412 -417.968684 -417.967740 -418.008949  29.723 -1669.986564 -1680.246336 -1689.729252 -1553.903674
90538    gdb_90539               OC1CC2C(OC12)C#C       4.71068    1.044610    0.954830   3.0782   75.02 -0.2522  0.0200  0.2722  1227.6558  0.134496 -421.742024 -421.733661 -421.732716 -421.775304  31.556 -1683.781095 -1693.643026 -1703.125314 -1568.524634
90539    gdb_90540               OC1CC2C(OC12)C#N       4.71441    1.049110    0.958540   5.5942   69.48 -0.2725 -0.0013  0.2712  1197.3848  0.124191 -437.847716 -437.839703 -437.838759 -437.880793  29.526 -1601.499604 -1610.691984 -1619.581904 -1492.493133
90540    gdb_90541               OC1CN2C(CC12)C#C       4.23948    1.069600    0.983750   2.1998   78.54 -0.2192  0.0319  0.2510  1224.2610  0.146851 -401.856720 -401.848281 -401.847337 -401.890496  32.258 -1743.482928 -1754.185722 -1764.261634 -1621.800148
90541    gdb_90542               OC1CN2C(CC12)C#N       4.21807    1.077880    0.990710   5.8190   72.84 -0.2381  0.0120  0.2501  1191.5611  0.136657 -417.964344 -417.956281 -417.955337 -417.997922  30.143 -1662.413786 -1672.463342 -1681.946258 -1546.984133
90542    gdb_90543               CC1CC2C(CC12)C=O       4.14069    0.941560    0.879020   3.2146   83.55 -0.2413 -0.0189  0.2224  1386.7093  0.182075 -387.076405 -387.067530 -387.066586 -387.111152  33.246 -2029.598794 -2042.694280 -2054.549180 -1888.776990
90543    gdb_90544               CC1CC2C(OC12)C=O       4.18473    1.060290    0.952880   2.1905   75.66 -0.2423 -0.0317  0.2106  1266.0443  0.157943 -423.001909 -422.993302 -422.992357 -423.036000  31.626 -1846.518651 -1858.004576 -1868.672856 -1718.400139
90544    gdb_90545                 CC1CC2C1CN2C=O       3.24018    1.107770    1.042830   4.4169   81.14 -0.2358  0.0282  0.2640  1247.6131  0.171644 -403.146962 -403.138384 -403.137440 -403.181182  31.938 -1925.269776 -1937.662451 -1948.924355 -1790.494648
90545    gdb_90546               CC1CN2C(CC12)C=O       4.22037    1.030570    0.930770   3.2627   79.54 -0.2232 -0.0216  0.2015  1301.3356  0.170610 -403.113423 -403.104827 -403.103883 -403.147377  32.138 -1904.223751 -1916.605131 -1927.867035 -1769.281706
90546    gdb_90547               CC1NC2C(OC12)C=O       4.23903    1.096910    0.995690   3.7462   73.39 -0.2341 -0.0286  0.2055  1215.8389  0.146618 -439.040425 -439.032054 -439.031110 -439.073871  30.951 -1722.083616 -1732.828453 -1742.904365 -1599.937734
90547    gdb_90548               CC1OC2C(CC12)C=O       4.17067    1.047130    0.964270   1.8491   76.47 -0.2432 -0.0262  0.2170  1259.3702  0.158280 -423.005505 -422.997022 -422.996078 -423.039273  31.490 -1848.775173 -1860.338909 -1871.007817 -1720.453975
90548    gdb_90549               CC1OC2C(NC12)C=O       4.25842    1.097410    1.000550   1.0174   73.23 -0.2381 -0.0373  0.2008  1207.2533  0.147062 -439.047363 -439.039141 -439.038197 -439.080458  30.678 -1726.437274 -1737.275609 -1747.351521 -1604.071136
90549    gdb_90550               CC1OC2C(OC12)C=O       4.28110    1.113910    1.018910   2.1796   69.56 -0.2467 -0.0357  0.2110  1181.7954  0.134073 -458.923892 -458.915676 -458.914732 -458.957264  29.913 -1661.229049 -1671.182596 -1680.665512 -1545.774295
90550    gdb_90551                 CN1CC2C1CN2C=O       4.49577    1.001740    0.924980   4.7554   79.59 -0.2234  0.0271  0.2504  1305.6839  0.159421 -419.180778 -419.172237 -419.171293 -419.214892  31.225 -1797.885449 -1809.412161 -1820.081069 -1669.421179
90551    gdb_90552               OC1CC2C(CC12)C=O       4.45056    0.933020    0.870370   1.5484   75.94 -0.2470 -0.0249  0.2221  1336.1792  0.158579 -423.001858 -422.993279 -422.992335 -423.035965  32.038 -1846.486648 -1857.990143 -1868.659051 -1718.378176
90552    gdb_90553               OC1CC2C(OC12)C=O       4.23286    1.089870    0.981510   4.8197   69.51 -0.2416 -0.0282  0.2133  1196.4435  0.134361 -458.919362 -458.911043 -458.910098 -458.953021  30.307 -1658.386433 -1668.275347 -1677.757636 -1543.111774
90553    gdb_90554                 OC1CC2C1CN2C=O       3.25789    1.132920    1.069580   3.5531   73.64 -0.2436  0.0209  0.2645  1181.9718  0.147936 -439.071938 -439.063565 -439.062621 -439.106494  30.744 -1741.858307 -1752.601889 -1762.677801 -1620.408961
90554    gdb_90555               OC1CN2C(CC12)C=O       4.21899    1.060400    0.953410   4.0770   72.49 -0.2249 -0.0214  0.2034  1229.6324  0.146933 -439.037888 -439.029508 -439.028564 -439.071699  30.979 -1720.491626 -1731.230815 -1741.306727 -1598.574785
90555    gdb_90556               CC1CC2C(CC=O)C12       2.50382    1.292350    1.011770   2.7159   82.87 -0.2445 -0.0194  0.2251  1246.5597  0.181885 -387.069239 -387.060219 -387.059275 -387.103349  33.949 -2025.102065 -2038.106561 -2049.961461 -1883.880537
90556    gdb_90557               CC1CC2C(CC=O)N12       2.65031    1.300790    1.035450   2.7251   79.11 -0.2304 -0.0253  0.2051  1207.8907  0.169979 -403.106372 -403.097470 -403.096526 -403.140240  33.281 -1899.799185 -1911.988548 -1923.250452 -1764.803174
90557    gdb_90558               CC1CC2C(NC=O)C12       2.82119    1.177870    1.020860   3.7521   80.52 -0.2412  0.0293  0.2705  1249.6046  0.171170 -403.143231 -403.134305 -403.133361 -403.177879  33.316 -1922.928539 -1935.102842 -1946.364746 -1788.421985
90558    gdb_90559               CC1CC2C(OC=N)C12       2.78267    1.192660    1.036490   3.3951   81.16 -0.2531  0.0208  0.2740  1250.4207  0.170793 -403.114513 -403.105613 -403.104669 -403.148766  33.066 -1904.907736 -1917.098353 -1928.360257 -1770.153316
90559    gdb_90560               CC1CC2C(OC=O)C12       2.78889    1.188020    1.034090   4.0383   76.22 -0.2668  0.0027  0.2694  1227.9802  0.158504 -423.017313 -423.008563 -423.007619 -423.051561  32.115 -1856.184800 -1867.580991 -1878.249899 -1728.164806
90560    gdb_90561                 CC1CC2C1N2CC=O       4.34049    0.841640    0.826800   3.0855   80.15 -0.2453 -0.0221  0.2232  1468.8073  0.169210 -403.107303 -403.098250 -403.097305 -403.142097  33.282 -1900.383396 -1912.478005 -1923.739281 -1765.968458
90561    gdb_90562               CC1CN2C(CC=O)C12       2.86875    1.062190    0.980280   3.1240   79.17 -0.2332 -0.0239  0.2093  1306.5959  0.169917 -403.105501 -403.096397 -403.095453 -403.140555  33.244 -1899.252625 -1911.315230 -1922.577134 -1765.000839
90562    gdb_90563               CC1OC2C(CC=O)C12       2.57529    1.353890    1.053860   2.8040   75.96 -0.2381 -0.0231  0.2150  1176.2923  0.157781 -422.990084 -422.981379 -422.980435 -423.023865  32.363 -1839.098357 -1850.522786 -1861.191694 -1710.785317
90563    gdb_90564               CC1OC2C(NC=O)C12       3.15350    1.119580    0.993010   2.8852   74.18 -0.2346  0.0285  0.2631  1236.0776  0.147274 -439.064327 -439.055843 -439.054899 -439.098076  31.533 -1737.082336 -1747.756265 -1757.832177 -1615.126590
90564    gdb_90565               CC1OC2C(OC=N)C12       2.77166    1.316000    1.136220   3.3905   73.66 -0.2465  0.0252  0.2717  1143.3437  0.146591 -439.031320 -439.022755 -439.021811 -439.065076  31.546 -1716.370147 -1726.993247 -1737.069159 -1594.418793
90565    gdb_90566               CC1OC2C(OC=O)C12       2.74995    1.340880    1.151460   4.5108   68.79 -0.2552  0.0078  0.2631  1109.8770  0.134422 -458.934257 -458.925924 -458.924980 -458.967614  30.538 -1667.733179 -1677.613309 -1687.096225 -1552.269013
90566    gdb_90567               CN1CC2C(NC=O)C12       2.73674    1.359050    1.130390   3.5325   76.77 -0.2050  0.0247  0.2297  1138.5155  0.159218 -419.174085 -419.165208 -419.164264 -419.209072  32.385 -1793.685531 -1805.001401 -1815.670309 -1665.769076
90567    gdb_90568               CN1CC2C(OC=N)C12       2.85920    1.265240    1.046430   2.7944   78.13 -0.2076  0.0182  0.2258  1199.2285  0.158623 -419.143907 -419.134999 -419.134054 -419.178395  32.311 -1774.748564 -1786.044981 -1796.713262 -1646.518983
90568    gdb_90569               CN1CC2C(OC=O)C12       2.95992    1.191060    1.003200   3.2778   73.85 -0.2138  0.0013  0.2151  1214.0045  0.146378 -439.046586 -439.037844 -439.036900 -439.081255  31.341 -1725.949699 -1736.461730 -1746.537642 -1604.571261
90569    gdb_90570               OC1CC2C(CC=O)C12       3.13161    1.000220    0.913330   4.2373   76.19 -0.2387 -0.0138  0.2248  1325.3515  0.158089 -422.997461 -422.988603 -422.987659 -423.032007  32.734 -1843.727491 -1855.055911 -1865.724819 -1715.894495
90570    gdb_90571               OC1CC2C(NC=O)C12       3.22406    1.138130    0.994320   4.9273   73.80 -0.2368  0.0368  0.2735  1217.7988  0.148328 -439.075087 -439.066774 -439.065830 -439.108507  31.482 -1743.834333 -1754.615565 -1764.691477 -1621.672136
90571    gdb_90572               OC1CC2C(OC=N)C12       2.83901    1.329080    1.084410   3.6671   73.51 -0.2568  0.0104  0.2672  1148.8417  0.147547 -439.043446 -439.034962 -439.034018 -439.077832  31.435 -1723.979321 -1734.653249 -1744.729161 -1602.423298
90572    gdb_90573               OC1CC2C(OC=O)C12       2.88833    1.216910    1.056400   4.3597   68.91 -0.2642 -0.0085  0.2557  1165.0125  0.135545 -458.946670 -458.938464 -458.937520 -458.980294  30.385 -1675.522449 -1685.482271 -1694.965187 -1560.225827
90573    gdb_90574                 OC1CC2C1N2CC=O       4.45355    0.841070    0.827010   2.4651   72.84 -0.2467 -0.0248  0.2219  1409.8767  0.145572 -439.028725 -439.019926 -439.018982 -439.063227  32.120 -1714.741761 -1725.218024 -1735.293936 -1593.258529
90574    gdb_90575               OC1CN2C(CC=O)C12       2.77292    1.189380    1.096890   2.6408   71.88 -0.2380 -0.0217  0.2163  1173.8250  0.146735 -439.033150 -439.024507 -439.023563 -439.067306  31.765 -1717.518488 -1728.092643 -1738.168555 -1595.818138
90575    gdb_90576                CC1CC2C1=CCC2=O       3.40903    1.266530    1.010450   2.6310   83.16 -0.2357 -0.0154  0.2203  1202.7858  0.159413 -385.895488 -385.887380 -385.886435 -385.928221  31.398 -1916.414369 -1928.214048 -1938.882328 -1787.699722
90576    gdb_90577                CC1CC2C1=CNC2=O       3.73416    1.236210    1.021580   3.2775   79.93 -0.2061 -0.0048  0.2013  1177.4176  0.148962 -401.963973 -401.956096 -401.955152 -401.996251  30.673 -1810.785151 -1821.840605 -1831.916517 -1688.162362
90577    gdb_90578                CC1CN2C1=CCC2=O       3.31027    1.329360    1.024510   4.0616   80.15 -0.2056  0.0022  0.2078  1174.7837  0.148256 -401.969671 -401.961505 -401.960561 -402.002872  30.596 -1814.360697 -1825.234801 -1835.310713 -1692.317099
90578    gdb_90579                CC1CN2C1=NCC2=N       3.43412    1.342800    1.032980   1.8988   80.80 -0.2214 -0.0010  0.2205  1168.7271  0.149523 -398.129780 -398.121692 -398.120748 -398.162856  30.202 -1753.955426 -1764.877848 -1774.953760 -1631.473199
90579    gdb_90580                CC1CN2C1=NCC2=O       3.40324    1.340470    1.038860   3.7008   75.41 -0.2405 -0.0111  0.2294  1146.6296  0.137073 -418.031986 -418.023991 -418.023046 -418.065118  29.373 -1704.859749 -1714.951977 -1724.434265 -1589.150227
90580    gdb_90581                CC1NC2C1=CCC2=O       3.46512    1.306380    1.030350   2.6466   79.53 -0.2316 -0.0207  0.2108  1166.5054  0.147949 -401.929128 -401.921069 -401.920125 -401.961940  30.782 -1788.919600 -1799.860847 -1809.936759 -1666.631901
90581    gdb_90582                CC1NC2C1=CNC2=O       3.82093    1.262180    1.030960   3.8455   76.59 -0.2112 -0.0170  0.1942  1148.6444  0.137546 -417.995724 -417.987939 -417.986995 -418.027976  30.024 -1682.105018 -1692.329022 -1701.811938 -1565.843288
90582    gdb_90583                CC1OC2C1=CCC2=O       3.51591    1.317590    1.034790   3.6124   75.86 -0.2378 -0.0262  0.2117  1148.4639  0.135244 -421.807485 -421.799575 -421.798631 -421.840056  29.970 -1724.858461 -1735.004654 -1744.487570 -1609.157097
90583    gdb_90584                CC1OC2C1=CNC2=O       3.87195    1.288450    1.040420   4.0749   72.85 -0.2210 -0.0300  0.1910  1124.6259  0.124816 -437.873853 -437.866198 -437.865254 -437.905977  29.166 -1617.900807 -1627.317835 -1636.207755 -1508.296320
90584    gdb_90585                CN1CC2C1=NCC2=O       3.41995    1.360520    1.080060   2.5040   75.38 -0.2328 -0.0299  0.2028  1114.7389  0.136531 -417.995901 -417.987941 -417.986997 -418.028643  29.539 -1682.216087 -1692.330277 -1701.813193 -1566.261836
90585    gdb_90586                OC1CC2C1=CCC2=O       3.47914    1.274940    1.018720   2.4215   75.98 -0.2394 -0.0197  0.2197  1145.8561  0.135696 -421.816614 -421.808766 -421.807822 -421.849170  30.182 -1730.586991 -1740.772089 -1750.255005 -1614.876214
90586    gdb_90587                OC1CC2C1=CNC2=O       3.85837    1.229570    1.017130   2.2456   72.75 -0.2181 -0.0186  0.1996  1126.2400  0.125327 -437.887327 -437.879667 -437.878723 -437.919493  29.465 -1626.355863 -1635.769753 -1644.659673 -1516.777732
90587    gdb_90588                OC1CN2C1=CCC2=O       3.37570    1.337320    1.030860   2.4123   72.63 -0.2185 -0.0105  0.2080  1117.5869  0.124919 -437.891384 -437.883665 -437.882720 -437.923856  29.192 -1628.901667 -1638.278534 -1647.167827 -1519.515554
90588    gdb_90589                OC1CN2C1=NCC2=N       3.40934    1.373480    1.062240   0.5545   72.66 -0.2363 -0.0126  0.2237  1098.9266  0.126033 -434.050462 -434.042776 -434.041832 -434.082866  28.883 -1567.849434 -1577.246382 -1586.136302 -1458.060460
90589    gdb_90590                OC1CN2C1=NCC2=O       3.45851    1.350980    1.044830   3.1327   68.01 -0.2451 -0.0199  0.2252  1092.6024  0.113369 -453.950976 -453.943221 -453.942277 -453.983816  28.176 -1517.692012 -1526.157109 -1534.454033 -1414.914196
90590    gdb_90591               CC1C2C(O)CC2C1=O       2.51547    1.517370    1.166830   1.4559   74.97 -0.2390 -0.0214  0.2176  1098.4711  0.158716 -423.014688 -423.006112 -423.005168 -423.047951  32.797 -1854.537589 -1866.042966 -1876.711874 -1725.899499
90591    gdb_90592               CC1C2C(O)CN2C1=O       2.21466    1.790960    1.331220   3.9266   72.01 -0.2361  0.0019  0.2380  1023.6908  0.147580 -439.068526 -439.060098 -439.059154 -439.101650  31.584 -1739.717247 -1750.426315 -1760.502227 -1617.369307
90592    gdb_90593               CC1CC2C1C(C)C2=O       2.50875    1.392420    1.064960   3.0085   82.90 -0.2322 -0.0149  0.2174  1218.3138  0.181770 -387.092368 -387.083308 -387.082364 -387.126363  34.245 -2039.615721 -2052.595117 -2064.450017 -1898.322029
90593    gdb_90594               CC1CC2C1C(O)C2=O       2.75768    1.375800    1.040420   2.7734   75.94 -0.2468 -0.0261  0.2208  1176.5757  0.158262 -423.012493 -423.003739 -423.002795 -423.045963  33.027 -1853.160206 -1864.553887 -1875.222795 -1724.652011
90594    gdb_90595               CC1CC2C1N(C)C2=O       2.36721    1.599670    1.188620   3.7463   80.07 -0.2350  0.0358  0.2707  1122.2704  0.171202 -403.162307 -403.153425 -403.152481 -403.195962  32.960 -1934.898901 -1947.100814 -1958.362718 -1799.769231
90595    gdb_90596               CC1CC2N1C(C)C2=O       2.44751    1.482150    1.132310   2.5244   79.59 -0.2256 -0.0259  0.1996  1162.5797  0.169936 -403.128046 -403.119133 -403.118189 -403.162041  33.467 -1913.399815 -1925.582275 -1936.844179 -1778.483498
90596    gdb_90597               CC1CN2C1C(C)C2=O       2.36445    1.490190    1.209660   3.7279   79.21 -0.2339  0.0003  0.2342  1143.4763  0.171009 -403.146724 -403.137958 -403.137014 -403.180243  32.895 -1925.120428 -1937.395132 -1948.657036 -1789.905417
90597    gdb_90598               CC1CN2C1C(O)C2=N       2.36985    1.492300    1.175350   2.5843   76.96 -0.2267 -0.0046  0.2222  1127.8128  0.159732 -419.164322 -419.155746 -419.154802 -419.197741  32.551 -1787.559160 -1799.063910 -1809.732818 -1658.658772
90598    gdb_90599               CC1CN2C1C(O)C2=O       2.37366    1.504460    1.190120   3.1157   72.13 -0.2317 -0.0141  0.2176  1104.3774  0.147192 -439.064851 -439.056247 -439.055303 -439.098359  31.823 -1737.411151 -1748.009778 -1758.085690 -1615.304175
90599    gdb_90600               CC1OC2C1C(C)C2=O       2.54125    1.434960    1.137760   3.7009   75.87 -0.2311 -0.0331  0.1980  1150.0150  0.157929 -423.012036 -423.003283 -423.002339 -423.045682  32.593 -1852.873435 -1864.267743 -1874.936651 -1724.475681
90600    gdb_90601               CC1OC2C1C(O)C2=O       2.68264    1.429560    1.128140   2.3581   68.74 -0.2357 -0.0461  0.1896  1105.1586  0.134114 -458.931184 -458.922560 -458.921616 -458.965232  31.474 -1665.804844 -1675.502368 -1684.985284 -1550.774287
90601    gdb_90602               CC1OC2C1N(C)C2=N       2.37465    1.649800    1.242700   4.4490   78.11 -0.2215  0.0267  0.2482  1084.1070  0.158748 -419.173936 -419.165037 -419.164093 -419.207887  32.542 -1793.592032 -1804.894097 -1815.563005 -1665.025478
90602    gdb_90603               CC1OC2C1N(C)C2=O       2.41659    1.635160    1.241690   4.5127   73.06 -0.2366  0.0149  0.2515  1066.6864  0.147138 -439.081104 -439.072512 -439.071568 -439.114437  31.398 -1747.610055 -1758.216212 -1768.292124 -1625.393265
90603    gdb_90604               CN1C2C(O)CC2C1=O       2.40555    1.675760    1.230390   4.0969   73.11 -0.2333  0.0364  0.2697  1054.6429  0.147739 -439.086873 -439.078261 -439.077316 -439.120263  31.700 -1751.230154 -1761.823761 -1771.899046 -1629.049132
90604    gdb_90605               CN1CC2C1C(O)C2=O       2.88505    1.356110    1.048370   2.1315   73.68 -0.2229 -0.0325  0.1904  1163.2909  0.146408 -439.045732 -439.037057 -439.036113 -439.079265  32.042 -1725.413807 -1735.967880 -1746.043793 -1603.322518
90605    gdb_90606               NC1CN2C1C(O)C2=N       2.41386    1.509360    1.173750   4.2009   73.80 -0.2235 -0.0006  0.2229  1100.7717  0.148575 -435.206058 -435.197501 -435.196557 -435.239476  32.301 -1665.144705 -1675.772197 -1685.848109 -1542.621062
90606    gdb_90607               OC1CC2C1C(O)C2=O       2.81947    1.384380    1.045310   1.4915   68.76 -0.2551 -0.0321  0.2230  1122.7641  0.134766 -458.938190 -458.929734 -458.928790 -458.971347  31.760 -1670.201172 -1680.004118 -1689.487034 -1554.611504
90607    gdb_90608               OC1CN2C1C(O)C2=N       2.39930    1.553780    1.205700   2.9096   70.32 -0.2277 -0.0038  0.2239  1065.2551  0.136091 -455.088773 -455.080486 -455.079541 -455.121874  31.303 -1603.818250 -1613.726617 -1623.208906 -1487.833252
90608    gdb_90609               OC1CN2C1C(O)C2=O       2.39213    1.568370    1.222460   3.6513   65.53 -0.2307 -0.0127  0.2179  1042.5982  0.123534 -474.989081 -474.980743 -474.979799 -475.022311  30.609 -1553.531561 -1562.519373 -1571.409293 -1444.365076
90609    gdb_90610              CC12CC1C1C(O)CC21       3.30661    1.358110    1.210980   1.2717   82.07 -0.2236  0.0696  0.2932  1121.6694  0.182598 -387.036130 -387.027790 -387.026846 -387.068417  33.678 -2004.325869 -2017.757072 -2029.611972 -1861.960393
90610    gdb_90611              CC12CC1C1C(O)CN21       3.38084    1.408100    1.252580   1.2613   78.82 -0.2136  0.0591  0.2727  1079.8841  0.170964 -403.074323 -403.066131 -403.065187 -403.106498  32.757 -1879.688149 -1892.323043 -1903.584947 -1743.629765
90611    gdb_90612              CC12CN1C1C(O)CC21       3.38789    1.396520    1.234680   2.8411   78.36 -0.2151  0.0580  0.2731  1087.6889  0.171033 -403.074461 -403.066254 -403.065310 -403.106625  32.847 -1879.774746 -1892.400227 -1903.662131 -1743.709459
90612    gdb_90613              CC12NC1C1C(O)CC21       3.28248    1.426560    1.274280   3.4451   78.25 -0.2229  0.0688  0.2917  1070.5204  0.172033 -403.085951 -403.078138 -403.077194 -403.117747  32.035 -1886.984824 -1899.857544 -1911.119448 -1750.688614
90613    gdb_90614              CC12OC1C1C(O)CC21       3.32752    1.444260    1.296420   3.0146   74.25 -0.2421  0.0682  0.3103  1046.5302  0.159027 -422.971584 -422.963757 -422.962812 -423.003460  31.595 -1827.489441 -1839.464822 -1850.133103 -1697.980996
90614    gdb_90615                CC1CC2C1C1CC21C       3.77841    1.165260    1.087180   0.2280   89.55 -0.2250  0.0901  0.3151  1256.7631  0.206141 -351.113470 -351.104877 -351.103932 -351.146026  34.837 -2189.190648 -2204.240824 -2217.281089 -2033.879033
90615    gdb_90616                CC1CC2C1C1CC21O       3.85885    1.171230    1.092920   1.1963   81.90 -0.2313  0.0796  0.3109  1201.5778  0.182336 -387.036296 -387.027934 -387.026990 -387.068665  33.789 -2004.430036 -2017.847433 -2029.702333 -1862.116015
90616    gdb_90617                CC1CC2C1C1OC21C       4.01646    1.194330    1.109730   1.6274   82.35 -0.2425  0.0780  0.3204  1203.6117  0.181736 -387.043369 -387.034921 -387.033977 -387.075953  33.462 -2008.868407 -2022.231839 -2034.086739 -1866.689300
90617    gdb_90618                CC1CC2N1C1CC21O       3.95926    1.209480    1.125000   2.4553   78.79 -0.2100  0.0739  0.2839  1161.2894  0.170678 -403.075533 -403.067330 -403.066386 -403.107733  32.920 -1880.447435 -1893.075426 -1904.337330 -1744.404739
90618    gdb_90619                CC1OC2C1C1CC21C       3.95451    1.204430    1.128650   1.6412   82.41 -0.2356  0.0757  0.3113  1194.8706  0.182237 -387.042102 -387.033729 -387.032785 -387.074517  33.286 -2008.073353 -2021.483848 -2033.338748 -1865.788197
90619    gdb_90620                CC1OC2C1C1CC21O       4.04514    1.210320    1.134460   0.8890   74.75 -0.2360  0.0714  0.3074  1140.6591  0.158579 -422.964399 -422.956339 -422.955395 -422.996494  32.136 -1822.980788 -1834.809961 -1845.478869 -1693.609768
90620    gdb_90621                CC1OC2C1C1NC21C       4.05777    1.227360    1.134190   2.8326   79.35 -0.2207  0.0703  0.2910  1169.2701  0.170633 -403.080176 -403.071938 -403.070994 -403.112491  32.535 -1883.360959 -1895.966988 -1907.228892 -1747.390427
90621    gdb_90622                CC1OC2C1C1OC21C       4.15695    1.240140    1.144100   2.6195   75.36 -0.2373  0.0616  0.2989  1145.7461  0.157778 -422.966566 -422.958381 -422.957437 -422.998907  31.869 -1824.340600 -1836.091334 -1846.760242 -1695.123947
90622    gdb_90623                CC1OC2C1N1CC21C       4.05012    1.232080    1.157410   0.4879   78.69 -0.2267  0.0609  0.2877  1157.5981  0.170374 -403.080252 -403.071961 -403.071017 -403.112611  32.579 -1883.408650 -1895.981420 -1907.243324 -1747.465728
90623    gdb_90624                OC1CC2C1C1CC21O       3.93143    1.177590    1.099610   2.4508   74.53 -0.2346  0.0733  0.3079  1143.9066  0.158670 -422.959326 -422.951203 -422.950259 -422.991500  32.660 -1819.797435 -1831.587074 -1842.255982 -1690.475988
90624    gdb_90625             CC1(C#C)C2C(O)CN12       3.42797    1.185110    1.106900   2.4135   79.27 -0.2354  0.0370  0.2724  1157.9122  0.145730 -401.857252 -401.848383 -401.847439 -401.890207  34.258 -1743.816763 -1754.249728 -1764.325640 -1621.618798
90625    gdb_90626             CC1(C#C)C2CC(O)C12       3.32277    1.174650    1.088220   2.1366   82.76 -0.2376  0.0493  0.2869  1185.6087  0.157413 -385.822817 -385.813776 -385.812832 -385.855935  35.144 -1870.812662 -1882.026875 -1892.695783 -1742.339607
90626    gdb_90627             CC1(C#N)C2C(O)CN12       3.47265    1.186660    1.102600   5.0030   73.37 -0.2616  0.0170  0.2785  1132.4036  0.135377 -417.964537 -417.955983 -417.955038 -417.997392  32.185 -1662.534895 -1672.276344 -1681.758633 -1546.651553
90627    gdb_90628             CC1(C#N)C2CC(O)C12       3.31322    1.186000    1.095640   5.4365   77.06 -0.2727  0.0315  0.3041  1155.1164  0.147265 -401.931491 -401.922817 -401.921873 -401.964457  32.950 -1790.402404 -1800.957733 -1811.033645 -1668.211341
90628    gdb_90629               CC1CC2C1C2(C)C#C       3.43383    1.077620    0.993180   0.9257   90.37 -0.2367  0.0548  0.2915  1308.7109  0.180898 -349.898691 -349.889392 -349.888447 -349.932047  36.355 -2054.757513 -2067.587562 -2079.441834 -1913.318867
90629    gdb_90630               CC1CC2C1C2(C)C#N       3.44113    1.082140    0.998230   4.4534   84.58 -0.2766  0.0361  0.3127  1279.5088  0.170793 -366.007424 -365.998499 -365.997555 -366.040617  34.149 -1974.384277 -1986.559835 -1997.821739 -1839.220721
90630    gdb_90631               CC1CC2C1C2(N)C#N       3.59655    1.081180    1.007230   3.3775   81.40 -0.2682  0.0287  0.2969  1253.3482  0.159886 -382.054462 -382.045712 -382.044768 -382.087452  33.664 -1855.296874 -1866.693065 -1877.361973 -1726.383308
90631    gdb_90632               CC1CC2C1C2(O)C#C       3.71304    1.077030    1.011320   1.1127   83.35 -0.2391  0.0342  0.2733  1259.6792  0.157173 -385.824471 -385.815461 -385.814517 -385.857588  35.073 -1871.850562 -1883.084228 -1893.753136 -1743.376879
90632    gdb_90633               CC1CC2C1C2(O)C#N       3.70476    1.081760    1.015690   3.9257   77.63 -0.2743  0.0144  0.2887  1231.4543  0.146998 -401.931087 -401.922472 -401.921528 -401.964006  32.886 -1790.148890 -1800.741242 -1810.817154 -1667.928335
90633    gdb_90634               CC1CC2N1C2(C)C#C       3.46025    1.113270    1.035340   1.8900   86.95 -0.2299  0.0444  0.2743  1261.6765  0.168910 -365.937324 -365.928120 -365.927175 -365.970612  35.656 -1930.395897 -1942.396379 -1953.657655 -1795.291954
90634    gdb_90635               CC1CC2N1C2(C)C#N       3.46135    1.118770    1.040920   5.2195   81.17 -0.2533  0.0245  0.2779  1232.9721  0.158703 -382.044575 -382.035738 -382.034794 -382.077689  33.525 -1849.092693 -1860.434291 -1871.103199 -1720.256938
90635    gdb_90636               CC1CN2C1C2(C)C#C       3.58020    1.095610    1.001690   2.0715   86.74 -0.2284  0.0439  0.2723  1280.3479  0.169008 -365.933818 -365.924636 -365.923692 -365.967099  35.557 -1928.195850 -1940.210137 -1951.472041 -1793.087515
90636    gdb_90637               CC1CN2C1C2(C)C#N       3.58937    1.099680    1.006040   5.3384   80.98 -0.2517  0.0241  0.2757  1252.0925  0.158797 -382.041032 -382.032209 -382.031265 -382.074148  33.433 -1846.869429 -1858.219811 -1868.888719 -1718.034928
90637    gdb_90638               CC1NC2C1C2(N)C#N       3.73721    1.089350    1.013140   3.2559   78.64 -0.2372  0.0214  0.2585  1226.4068  0.148473 -398.096148 -398.087504 -398.086560 -398.129062  33.007 -1732.851043 -1743.424570 -1753.500482 -1610.267160
90638    gdb_90639               CC1NC2C1C2(O)C#N       3.85326    1.088640    1.021230   3.2372   75.05 -0.2398  0.0064  0.2462  1205.4459  0.135518 -417.971569 -417.963049 -417.962104 -418.004430  32.262 -1666.947538 -1676.710323 -1686.192612 -1551.067961
90639    gdb_90640               CC1OC2C1C2(C)C#C       3.65675    1.107210    1.004070   1.3325   83.34 -0.2285  0.0418  0.2703  1254.4898  0.156595 -385.820086 -385.810971 -385.810026 -385.853367  34.952 -1869.098935 -1880.266713 -1890.934993 -1740.728164
90640    gdb_90641               CC1OC2C1C2(C)C#N       3.67362    1.110770    1.008840   3.8149   77.66 -0.2558  0.0220  0.2778  1225.8563  0.146417 -401.927685 -401.918940 -401.917996 -401.960803  32.768 -1788.014104 -1798.524880 -1808.600792 -1665.918423
90641    gdb_90642               CC1OC2C1C2(N)C#N       3.84436    1.100140    1.018540   2.8277   74.60 -0.2517  0.0165  0.2682  1204.0252  0.135460 -417.971252 -417.962666 -417.961722 -418.004161  32.362 -1666.748618 -1676.469987 -1685.952903 -1550.899161
90642    gdb_90643               CC1OC2C1C2(O)C#C       3.97107    1.111860    1.021420   2.0066   75.99 -0.2308  0.0233  0.2541  1203.1872  0.133123 -421.742943 -421.734302 -421.733358 -421.775768  33.359 -1684.357775 -1694.045259 -1703.528175 -1568.815798
90643    gdb_90644               CC1OC2C1C2(O)C#N       3.98492    1.114960    1.026450   4.5179   70.42 -0.2608  0.0019  0.2627  1175.2369  0.122730 -437.848382 -437.840037 -437.839093 -437.881108  31.359 -1601.917525 -1610.901572 -1619.791492 -1492.690799
90644    gdb_90645               CN1CC2C1C2(C)C#N       3.55751    1.099560    1.038220   4.4169   82.08 -0.2237  0.0327  0.2564  1235.0421  0.158693 -382.035210 -382.026317 -382.025373 -382.068453  33.421 -1843.216071 -1854.522528 -1865.191436 -1714.461265
90645    gdb_90646               CN1CC2C1C2(N)C#N       3.72791    1.101350    1.053630   4.5942   78.61 -0.2243  0.0207  0.2450  1204.1929  0.147718 -398.076954 -398.068208 -398.067264 -398.110042  32.904 -1720.806636 -1731.316156 -1741.392068 -1598.331939
90646    gdb_90647               CN1CC2C1C2(O)C#C       3.85851    1.098620    1.063030   2.9584   80.43 -0.2183  0.0352  0.2535  1207.4328  0.145591 -401.852034 -401.843350 -401.842406 -401.884902  33.720 -1740.542421 -1751.091475 -1761.167387 -1618.289863
90647    gdb_90648               CN1CC2C1C2(O)C#N       3.85770    1.103670    1.069410   5.7367   74.74 -0.2399  0.0144  0.2542  1178.5340  0.135329 -417.958321 -417.949997 -417.949053 -417.991016  31.616 -1658.634299 -1668.520076 -1678.002992 -1542.650555
90648    gdb_90649             NC1(C#N)C2CC(O)C12       3.41769    1.197030    1.113550   4.3408   73.86 -0.2565  0.0260  0.2825  1125.5746  0.136066 -417.976798 -417.968151 -417.967207 -418.009776  32.692 -1670.228783 -1679.911874 -1689.394790 -1554.422624
90649    gdb_90650               OC1CC2C1C2(O)C#C       3.79230    1.083100    1.017430   1.7520   75.89 -0.2443  0.0317  0.2760  1202.7141  0.133487 -421.746718 -421.737938 -421.736994 -421.779667  33.927 -1686.726622 -1696.326882 -1705.809798 -1571.262456
90650    gdb_90651               OC1CC2C1C2(O)C#N       3.78424    1.087970    1.022180   4.5878   70.28 -0.2678  0.0115  0.2793  1174.5033  0.123245 -437.852768 -437.844365 -437.843420 -437.885536  31.776 -1604.669780 -1613.617431 -1622.506723 -1495.469409
90651    gdb_90652             CC1(C=O)C2C(O)CN12       3.41835    1.159730    1.062730   3.6226   73.24 -0.2471 -0.0250  0.2221  1169.1754  0.146005 -439.041698 -439.032901 -439.031957 -439.074976  32.933 -1722.882435 -1733.359953 -1743.435865 -1600.631132
90652    gdb_90653             CC1(C=O)C2CC(O)C12       3.31199    1.152540    1.051830   4.4859   77.32 -0.2465 -0.0147  0.2318  1194.4428  0.157901 -423.005969 -422.997083 -422.996139 -423.039293  33.638 -1849.066338 -1860.377187 -1871.046095 -1720.466526
90653    gdb_90654               CC1CC2C1C2(C)C=O       3.76519    1.005570    0.959680   3.3139   84.86 -0.2458 -0.0141  0.2317  1330.9049  0.181233 -387.082307 -387.073084 -387.072139 -387.116049  34.906 -2033.302352 -2046.179465 -2058.033737 -1891.849901
90654    gdb_90655               CC1CC2C1C2(O)C=O       4.09116    1.018780    0.988430   2.5815   78.71 -0.2492 -0.0306  0.2186  1272.8722  0.157894 -423.012141 -423.003461 -423.002517 -423.045280  33.235 -1852.939323 -1864.379440 -1875.048348 -1724.223422
90655    gdb_90656               CC1CC2N1C2(C)C=O       3.76466    1.042170    1.000930   3.4470   80.91 -0.2408 -0.0227  0.2181  1281.2441  0.169257 -403.121822 -403.112702 -403.111757 -403.155453  34.282 -1909.494199 -1921.546765 -1932.808041 -1774.349468
90656    gdb_90657               CC1CN2C1C2(C)C=O       3.87670    1.027500    0.971450   3.5523   80.79 -0.2397 -0.0227  0.2170  1299.6079  0.169438 -403.118275 -403.109170 -403.108226 -403.151907  34.170 -1907.268425 -1919.330403 -1930.592307 -1772.124322
90657    gdb_90658               CC1OC2C1C2(C)C=O       4.09774    1.023550    0.965180   3.1864   78.05 -0.2441 -0.0225  0.2216  1280.0953  0.156952 -423.001679 -422.992696 -422.991752 -423.035145  33.524 -1846.374324 -1857.624305 -1868.293213 -1717.863618
90658    gdb_90659               CC1OC2C1C2(O)C=O       4.48702    1.027010    0.991240   2.9987   72.41 -0.2364 -0.0376  0.1987  1229.1404  0.133437 -458.926827 -458.918309 -458.917365 -458.959870  31.947 -1663.070787 -1672.834828 -1682.317744 -1547.409584
90659    gdb_90660               CN1CC2C1C2(O)C=O       3.34546    1.179130    1.087210   3.4363   74.95 -0.2287 -0.0242  0.2045  1175.1447  0.145881 -439.037723 -439.029146 -439.028202 -439.070736  32.401 -1720.388087 -1731.003657 -1741.079569 -1597.970494
90660    gdb_90661               OC1CC2C1C2(O)C=O       4.16676    1.024910    0.993650   2.1291   71.10 -0.2549 -0.0344  0.2205  1214.1327  0.134250 -458.934300 -458.925845 -458.924901 -458.967273  32.091 -1667.760162 -1677.563735 -1687.046651 -1552.055033
90661    gdb_90662                CC1CC2C1C21CCC1       4.05889    1.030120    1.010640   0.0894   90.42 -0.2396  0.0919  0.3314  1335.5107  0.206454 -351.119520 -351.110864 -351.109920 -351.152817  34.189 -2192.987078 -2207.997721 -2221.038613 -2038.140447
90662    gdb_90663                CC1CC2C1C21CCO1       4.14751    1.045520    1.038070   1.5509   83.05 -0.2202  0.0791  0.2993  1280.0765  0.182566 -387.040441 -387.032009 -387.031065 -387.073625  32.643 -2007.031061 -2020.404532 -2032.259433 -1865.228459
90663    gdb_90664                CC1CC2C1C21COC1       4.11828    1.020250    1.014880   2.0673   82.72 -0.2398  0.0769  0.3167  1291.9426  0.182770 -387.036528 -387.028120 -387.027176 -387.069659  32.354 -2004.575618 -2017.964150 -2029.819050 -1862.739759
90664    gdb_90665                CC1CC2N1C21COC1       4.05133    1.073480    1.067930   2.2346   79.24 -0.2361  0.0713  0.3074  1233.9283  0.170964 -403.079685 -403.071423 -403.070478 -403.112558  31.663 -1883.052853 -1895.643821 -1906.905097 -1747.432470
90665    gdb_90666                CC1CN2C1C21COC1       4.33742    1.044970    1.028530   2.3778   79.02 -0.2348  0.0705  0.3054  1256.7050  0.171095 -403.076147 -403.067897 -403.066953 -403.109049  31.561 -1880.832726 -1893.431224 -1904.693128 -1745.230541
90666    gdb_90667                CC1OC2C1C21CCC1       4.44823    1.052880    1.017500   1.5299   83.54 -0.2256  0.0822  0.3078  1283.9125  0.182417 -387.039242 -387.030840 -387.029896 -387.072223  32.733 -2006.278677 -2019.670974 -2031.525875 -1864.348692
90667    gdb_90668                CC1OC2C1C21CCO1       4.59011    1.064430    1.038130   1.3927   76.00 -0.2142  0.0619  0.2761  1232.6116  0.158378 -422.958019 -422.949806 -422.948862 -422.990993  31.244 -1818.977281 -1830.710444 -1841.379352 -1690.157841
90668    gdb_90669                CC1OC2C1C21COC1       4.58311    1.036560    1.012110   2.3632   75.81 -0.2348  0.0711  0.3059  1245.9855  0.158596 -422.954655 -422.946462 -422.945518 -422.987642  30.932 -1816.866341 -1828.612054 -1839.280962 -1688.055058
90669    gdb_90670                OC1CC2C1C21CCC1       4.12743    1.030430    1.011290   1.6656   82.83 -0.2407  0.0779  0.3186  1278.9112  0.183019 -387.042992 -387.034639 -387.033695 -387.076028  32.947 -2008.631836 -2022.054881 -2033.909781 -1866.736364
90670    gdb_90671                OC1CC2C1C21CCO1       4.22619    1.045010    1.038080   1.2792   75.58 -0.2267  0.0708  0.2975  1224.6560  0.159044 -422.963880 -422.955736 -422.954792 -422.996836  31.417 -1822.655111 -1834.431573 -1845.100481 -1693.824376
90671    gdb_90672                OC1CC2C1C21COC1       4.20388    1.025560    1.018340   2.0279   75.48 -0.2430  0.0662  0.3092  1233.2613  0.159130 -422.958978 -422.950807 -422.949862 -422.991903  31.204 -1819.579062 -1831.338581 -1842.006861 -1690.728874
90672    gdb_90673                OC1CN2C1C21CCC1       4.09153    1.063780    1.052050   1.0032   79.15 -0.2282  0.0683  0.2965  1234.2776  0.171416 -403.083537 -403.075382 -403.074437 -403.116244  32.080 -1885.470017 -1898.128129 -1909.389405 -1749.745468
90673    gdb_90674                OC1CN2C1C21COC1       4.40215    1.050900    1.034620   2.6417   71.82 -0.2343  0.0568  0.2911  1197.5359  0.147293 -438.997298 -438.989260 -438.988315 -439.030031  30.473 -1695.021036 -1705.974833 -1716.050117 -1572.427740
90674    gdb_90675             CC(=O)C1C2C(O)CN12       2.81679    1.441650    1.157880   2.9382   72.95 -0.2477 -0.0464  0.2013  1104.3860  0.147108 -439.052757 -439.044391 -439.043447 -439.085966  31.716 -1729.822057 -1740.570031 -1750.645944 -1607.527456
90675    gdb_90676             CC(=O)C1C2CC(O)C12       2.77377    1.409680    1.141980   4.2098   76.28 -0.2417 -0.0288  0.2129  1134.6181  0.158845 -423.020272 -423.011783 -423.010839 -423.053540  32.507 -1858.041599 -1869.601570 -1880.270478 -1729.406646
90676    gdb_90677             CC(=O)N1C2CC(O)C12       3.30668    1.128030    0.982960   3.5282   73.93 -0.2424  0.0008  0.2432  1243.3340  0.146174 -439.065230 -439.056376 -439.055431 -439.099409  32.519 -1737.648977 -1748.090727 -1758.166011 -1615.963059
90677    gdb_90678             CC1CC2C(N12)C(C)=O       3.27701    1.037130    0.966170   3.3002   80.68 -0.2343 -0.0128  0.2214  1327.8266  0.169264 -403.127979 -403.118673 -403.117729 -403.162700  34.202 -1913.357772 -1925.293621 -1936.555525 -1778.897026
90678    gdb_90679             CC1CC2C(N12)C(N)=O       3.43179    1.025150    0.993260   3.5559   76.64 -0.2357  0.0251  0.2609  1289.6217  0.159788 -419.202570 -419.193868 -419.192923 -419.235988  33.200 -1811.560125 -1822.985809 -1833.654089 -1682.659108
90679    gdb_90680               CC1CC2C1C2C(C)=O       3.51162    1.071980    1.006230   2.4982   84.22 -0.2298 -0.0100  0.2198  1313.1417  0.181434 -387.087578 -387.078372 -387.077428 -387.121971  34.687 -2036.609952 -2049.497732 -2061.352632 -1895.566010
90680    gdb_90681               CC1CC2C1C2C(N)=O       3.55783    1.093150    1.017930   3.2337   80.49 -0.2336  0.0291  0.2627  1266.4419  0.171137 -403.158493 -403.149403 -403.148459 -403.192635  34.386 -1932.505582 -1944.576972 -1955.838876 -1797.681508
90681    gdb_90682               CC1CC2C1N2C(C)=O       4.09552    0.990240    0.851700   3.3520   82.12 -0.2321  0.0118  0.2439  1404.7767  0.169147 -403.138650 -403.129286 -403.128342 -403.173377  34.181 -1920.053921 -1931.953374 -1943.215278 -1785.596940
90682    gdb_90683               CC1CC2C1N2C(N)=O       4.24074    1.002770    0.865480   3.0142   77.49 -0.2303  0.0373  0.2676  1358.3484  0.159195 -419.204815 -419.195975 -419.195031 -419.238665  33.465 -1812.968882 -1824.307970 -1834.976878 -1684.338950
90683    gdb_90684               CC1CN2C1C2C(C)=O       3.57755    1.093160    1.023240   1.8528   81.12 -0.2357 -0.0241  0.2116  1280.3361  0.169612 -403.122394 -403.113292 -403.112347 -403.156653  33.911 -1909.853134 -1921.916995 -1933.178271 -1775.102479
90684    gdb_90685               CC1CN2C1C2C(N)=O       3.29848    1.193730    1.086140   1.9141   75.01 -0.2333  0.0147  0.2480  1191.3500  0.159287 -419.192672 -419.183703 -419.182758 -419.226849  33.545 -1805.349041 -1816.607180 -1827.275460 -1676.924304
90685    gdb_90686       CC1[NH2+]C2C1C2C([O-])=O       3.58142    1.142050    1.076100   6.6135   72.17 -0.2410  0.0238  0.2648  1179.5744  0.148572 -439.080647 -439.072719 -439.071775 -439.113233  30.594 -1747.323283 -1758.346106 -1768.422018 -1624.637744
90686    gdb_90687               CC1OC2C1C2C(C)=O       3.84591    1.102010    1.011470   3.2884   77.45 -0.2304 -0.0117  0.2187  1260.2168  0.156999 -423.006385 -422.997338 -422.996393 -423.040574  33.348 -1849.327381 -1860.537202 -1871.205483 -1721.270365
90687    gdb_90688               CC1OC2C1C2C(N)=O       3.58140    1.129270    1.061810   3.3586   72.57 -0.2343  0.0289  0.2632  1193.1885  0.147574 -439.080481 -439.072034 -439.071089 -439.113746  32.263 -1747.219117 -1757.916263 -1767.991547 -1624.959656
90688    gdb_90689        C[NH+]1CC2C1C2C([O-])=O       3.38324    1.243710    1.092530   6.3854   72.85 -0.2390  0.0235  0.2625  1146.1052  0.148260 -439.071974 -439.064012 -439.063067 -439.104569  30.401 -1741.880898 -1752.882386 -1762.957670 -1619.201006
90689    gdb_90690             NC(=O)C1C2C(O)CN12       2.74750    1.471850    1.158260   5.4589   68.69 -0.2396  0.0202  0.2598  1066.3321  0.136785 -455.116806 -455.108604 -455.107660 -455.150058  31.507 -1621.409210 -1631.370915 -1640.853831 -1505.518965
90690    gdb_90691             NC(=O)C1C2CC(O)C12       2.43219    1.563810    1.258580   2.7444   71.13 -0.2485  0.0092  0.2577  1050.8802  0.148450 -439.083304 -439.075014 -439.074070 -439.116416  32.230 -1748.990575 -1759.786240 -1769.862152 -1626.635105
90691    gdb_90692             NC(=O)N1C2CC(O)C12       3.45720    1.119650    1.006320   3.5534   69.46 -0.2415  0.0279  0.2694  1203.1945  0.136150 -455.131860 -455.123484 -455.122540 -455.165402  31.831 -1630.855730 -1640.708249 -1650.191165 -1515.147463
90692    gdb_90693       [NH3+]C1CC2C1C2C([O-])=O       3.64340    1.158430    1.061600  16.3618   76.92 -0.1542 -0.0320  0.1222  1164.3367  0.148792 -439.003489 -438.995270 -438.994326 -439.036490  31.452 -1698.905944 -1709.746162 -1719.822074 -1576.480821
90693    gdb_90694       [NH3+]C1CN2C1C2C([O-])=O       3.76257    1.175720    1.072690  16.2157   72.61 -0.1661 -0.0390  0.1271  1136.7569  0.136917 -455.038863 -455.030717 -455.029773 -455.071881  30.662 -1572.499276 -1582.496122 -1591.979038 -1456.462194
90694    gdb_90695                CC1CC2C1C=CC2=O       3.47357    1.299320    1.042270   3.6855   82.02 -0.2316 -0.0430  0.1885  1170.7955  0.160381 -385.921087 -385.913134 -385.912190 -385.954220  30.634 -1932.477971 -1944.374915 -1955.043823 -1804.014329
90695    gdb_90696         CC1C[C-]2[NH+]1C=CC2=O       3.36583    1.390770    1.066630   7.6586   81.29 -0.1669 -0.0232  0.1437  1129.8284  0.148593 -401.894018 -401.886236 -401.885292 -401.926254  30.398 -1766.887759 -1778.002826 -1788.078738 -1644.238615
90696    gdb_90697                CC1CN2C1C=CC2=O       2.68723    1.640640    1.337030   4.3771   77.36 -0.2403 -0.0344  0.2059  1015.3991  0.149611 -401.975754 -401.968188 -401.967244 -402.007852  29.343 -1818.177835 -1829.428443 -1839.504355 -1695.442094
90697    gdb_90698                CC1OC2C1C=CC2=O       3.54532    1.366430    1.086420   4.6230   75.19 -0.2320 -0.0563  0.1757  1107.3015  0.136528 -421.840848 -421.833213 -421.832268 -421.873145  29.059 -1745.794044 -1756.112802 -1765.595090 -1629.920742
90698    gdb_90699                CN1CC2C1C=CC2=O       3.36549    1.400660    1.165950   3.1499   78.55 -0.2209 -0.0511  0.1699  1079.4328  0.148810 -401.952735 -401.944988 -401.944044 -401.985065  29.673 -1803.733205 -1814.870235 -1824.946147 -1681.143047
90699    gdb_90700                OC1CC2C1C=CC2=O       3.41518    1.322270    1.052610   2.8760   74.71 -0.2375 -0.0488  0.1887  1111.9870  0.136932 -421.844404 -421.836796 -421.835851 -421.876925  29.401 -1748.025466 -1758.361167 -1767.843455 -1632.292726
90700    gdb_90701                OC1CN2C1C=CC2=O       2.74814    1.692580    1.368120   4.2580   70.64 -0.2417 -0.0324  0.2093   959.7135  0.125805 -437.897783 -437.890438 -437.889494 -437.929771  28.156 -1632.917097 -1642.528653 -1651.418573 -1523.227269
90701    gdb_90702               CC1C=CC2C(O)CC12       2.94428    1.349380    1.152060   1.7420   82.88 -0.2356  0.0116  0.2472  1155.6756  0.184045 -387.092333 -387.084103 -387.083159 -387.124851  33.048 -2039.593758 -2053.093986 -2064.948886 -1897.373235
90702    gdb_90703               CC1C=CC2C(O)CN12       3.06399    1.408220    1.180760   1.0600   79.75 -0.2133  0.0205  0.2338  1114.7438  0.171849 -403.125567 -403.117289 -403.116345 -403.158160  32.458 -1911.844220 -1924.425148 -1935.687052 -1776.048135
90703    gdb_90704                 CC1CC2C1C=CC2C       3.16829    1.272340    1.033480   0.1151   90.88 -0.2307  0.0265  0.2572  1265.2768  0.206904 -351.165699 -351.156956 -351.156012 -351.198946  34.604 -2221.964816 -2236.920865 -2249.961757 -2067.086810
90704    gdb_90705                 CC1CC2C1C=CC2O       3.21377    1.286750    1.044750   1.7029   83.36 -0.2400  0.0117  0.2517  1208.6129  0.183566 -387.090889 -387.082405 -387.081461 -387.124142  33.294 -2038.687635 -2052.028476 -2063.883376 -1896.928332
90705    gdb_90706                 CC1OC2C1C=CC2C       3.09729    1.391720    1.096490   1.4226   83.96 -0.2397  0.0191  0.2588  1182.7550  0.183166 -387.095656 -387.087195 -387.086251 -387.128537  32.933 -2041.678970 -2055.034244 -2066.889144 -1899.686234
90706    gdb_90707                 CC1OC2C1C=CC2O       3.12836    1.436760    1.127770   2.9116   76.16 -0.2465  0.0086  0.2551  1115.3451  0.160293 -423.021793 -423.013868 -423.012924 -423.054154  31.151 -1858.996040 -1870.909926 -1881.578834 -1729.791937
90707    gdb_90708                 OC1CC2C1C=CC2O       2.97436    1.358300    1.098510   1.3055   75.98 -0.2380  0.0048  0.2428  1128.7279  0.160243 -423.014485 -423.006334 -423.005390 -423.047583  31.993 -1854.410204 -1866.182273 -1876.851181 -1725.668575
90708    gdb_90709              CC1(C)CC2C(O)CC12       3.04216    1.181340    1.137610   1.3197   85.25 -0.2476  0.0739  0.3215  1235.3638  0.205102 -388.269710 -388.260429 -388.259485 -388.303178  36.855 -2150.556802 -2165.174624 -2178.215516 -1995.561451
90709    gdb_90710              CC1(C)OC2C(O)CC12       2.89107    1.345380    1.320010   2.6127   77.57 -0.2435  0.0653  0.3088  1108.5645  0.181638 -424.204214 -424.195432 -424.194488 -424.237410  34.734 -1973.124239 -1986.277456 -1998.132356 -1831.073145
90710    gdb_90711              CC1(O)CC2C(O)CC12       3.11376    1.186230    1.146260   1.2339   78.09 -0.2457  0.0729  0.3187  1186.1487  0.181232 -424.197590 -424.188503 -424.187559 -424.230958  35.837 -1968.967620 -1981.929446 -1993.784346 -1827.024456
90711    gdb_90712                CC1CC2C1CC2(C)C       3.02703    1.150310    1.106000   0.1317   92.49 -0.2571  0.0804  0.3374  1305.6620  0.228603 -352.343433 -352.333909 -352.332965 -352.377030  38.094 -2333.151881 -2349.394951 -2363.621835 -2165.122541
90712    gdb_90713                CC1CC2C1CC2(C)O       3.13734    1.171720    1.124150   1.2734   85.48 -0.2481  0.0736  0.3216  1250.1617  0.204929 -388.273927 -388.264606 -388.263662 -388.307377  36.994 -2153.203007 -2167.795729 -2180.836621 -1998.196361
90713    gdb_90714                CC1CC2C1OC2(C)C       2.94775    1.253050    1.238570   1.5238   85.32 -0.2358  0.0796  0.3154  1200.7633  0.204492 -388.276297 -388.266924 -388.265980 -388.309925  36.655 -2154.690203 -2169.250295 -2182.291187 -1999.795254
90714    gdb_90715                CC1OC2C1CC2(C)C       3.02200    1.248200    1.193600   1.5436   85.39 -0.2359  0.0842  0.3201  1211.1398  0.204767 -388.273202 -388.263929 -388.262985 -388.306630  36.455 -2152.748063 -2167.370905 -2180.411797 -1997.727612
90715    gdb_90716                CC1OC2C1CC2(C)O       3.12743    1.254820    1.209590   2.7586   78.53 -0.2343  0.0695  0.3039  1166.5772  0.180838 -424.196802 -424.187658 -424.186714 -424.230603  35.401 -1968.473143 -1981.399201 -1993.254101 -1826.801691
90716    gdb_90717                CC1OC2C1OC2(C)C       3.03410    1.333460    1.290590   1.0664   78.35 -0.2416  0.0714  0.3130  1128.2903  0.180537 -424.203871 -424.194775 -424.193831 -424.237092  35.066 -1972.909004 -1985.865182 -1997.720082 -1830.873597
90717    gdb_90718                CC1CC2C1CC21CC1       3.94148    1.107900    1.011770   0.1342   90.04 -0.2534  0.0880  0.3414  1300.6778  0.206315 -351.120904 -351.112302 -351.111358 -351.154429  34.336 -2193.855550 -2208.900078 -2221.940971 -2039.151991
90718    gdb_90719                CC1CC2C1CC21CO1       4.03666    1.111140    1.012820   1.8826   82.42 -0.2540  0.0727  0.3267  1255.9815  0.182325 -387.046545 -387.038221 -387.037277 -387.079676  32.725 -2010.861376 -2024.302618 -2036.157518 -1869.025516
90719    gdb_90720                CC1CC2C1OC21CC1       4.28609    1.124140    1.037810   1.5354   82.90 -0.2213  0.0764  0.2977  1248.9848  0.182161 -387.045969 -387.037604 -387.036660 -387.079020  32.988 -2010.499930 -2023.915445 -2035.770345 -1868.613870
90720    gdb_90721                CC1CC2N1CC21CO1       4.18705    1.133340    1.034350   2.4137   79.12 -0.2192  0.0671  0.2864  1220.6785  0.170715 -403.082740 -403.074577 -403.073633 -403.115617  31.835 -1884.969893 -1897.622984 -1908.884888 -1749.352020
90721    gdb_90722                CC1OC2C1CC21CC1       4.12323    1.149060    1.043590   1.5559   83.34 -0.2363  0.0747  0.3110  1239.2994  0.182476 -387.048696 -387.040357 -387.039412 -387.081707  32.754 -2012.211147 -2025.642978 -2037.497250 -1870.299987
90722    gdb_90723                CC1OC2C1CC21CN1       4.19261    1.150230    1.042510   1.2113   79.60 -0.2344  0.0657  0.3000  1215.2631  0.171271 -403.089846 -403.081679 -403.080734 -403.122698  31.842 -1889.428971 -1902.079553 -1913.340829 -1753.795411
90723    gdb_90724                CC1OC2C1CC21CO1       4.28287    1.146220    1.038930   2.0407   75.62 -0.2409  0.0560  0.2969  1198.7669  0.158428 -422.972269 -422.964185 -422.963240 -423.005081  31.169 -1827.919284 -1839.733396 -1850.401677 -1698.998188
90724    gdb_90725                CC1OC2C1OC21CC1       4.44150    1.166030    1.072750   1.0369   76.17 -0.2318  0.0638  0.2955  1187.8417  0.158246 -422.970228 -422.962143 -422.961199 -423.002859  31.408 -1826.638538 -1838.452023 -1849.120931 -1697.603863
90725    gdb_90726                OC1CC2C1CC21CC1       3.90730    1.117970    1.024930   1.5030   82.44 -0.2494  0.0790  0.3285  1237.3004  0.182799 -387.044766 -387.036465 -387.035521 -387.077753  33.172 -2009.745037 -2023.200713 -2035.055613 -1867.818817
90726    gdb_90727                OC1CC2C1CC21CO1       4.02451    1.117110    1.022330   0.8841   74.94 -0.2571  0.0648  0.3220  1195.3736  0.158795 -422.970132 -422.962101 -422.961157 -423.002877  31.549 -1826.578298 -1838.425667 -1849.094575 -1697.615158
90727    gdb_90728                OC1CC2C1OC21CC1       4.31268    1.124290    1.040600   2.5585   75.25 -0.2249  0.0586  0.2835  1193.4488  0.158522 -422.968213 -422.960093 -422.959149 -423.001047  31.865 -1825.374108 -1837.165629 -1847.834537 -1696.466816
90728    gdb_90729                OC1CN2C1CC21CC1       4.23501    1.130430    1.029770   0.8570   78.99 -0.2092  0.0747  0.2839  1209.9156  0.171024 -403.081039 -403.072871 -403.071926 -403.114003  32.358 -1883.902500 -1896.552454 -1907.813730 -1748.339220
90729    gdb_90730               CC1=CCC2C(O)CC12       2.46154    1.544030    1.290440   1.7477   83.61 -0.2321  0.0230  0.2550  1102.7785  0.183690 -387.098704 -387.090344 -387.089400 -387.131478  33.176 -2043.591618 -2057.010270 -2068.865170 -1901.531738
90730    gdb_90731                 CC1CC2C1CC=C2C       2.97756    1.291310    1.013150   0.1526   91.58 -0.2235  0.0336  0.2572  1283.2011  0.206653 -351.174522 -351.165646 -351.164702 -351.207866  34.785 -2227.501328 -2242.373919 -2255.414811 -2072.684190
90731    gdb_90732                 CC1OC2C1CC=C2C       3.04701    1.350180    1.040380   1.4814   84.41 -0.2340  0.0219  0.2559  1224.8743  0.182956 -387.101624 -387.093013 -387.092069 -387.134736  33.143 -2045.423944 -2058.685092 -2070.539992 -1903.576162
90732    gdb_90733                 CC1CC2C1CCC2=O       2.84111    1.378050    1.160920   3.0839   81.31 -0.2296 -0.0123  0.2173  1147.5832  0.183940 -387.118359 -387.110098 -387.109154 -387.151352  32.411 -2055.925307 -2069.406083 -2081.260983 -1914.002851
90733    gdb_90734                 CC1CC2C1CNC2=O       3.09415    1.343300    1.061390   3.7887   78.86 -0.2344  0.0342  0.2686  1176.5544  0.173211 -403.193171 -403.184989 -403.184045 -403.226073  31.633 -1954.266339 -1966.907508 -1978.169412 -1818.664154
90734    gdb_90735                 CC1CC2C1COC2=N       2.58715    1.553750    1.314060   3.1693   79.04 -0.2527  0.0261  0.2788  1068.7135  0.173161 -403.163858 -403.155862 -403.154917 -403.196685  31.176 -1935.872168 -1948.630053 -1959.891330 -1800.222920
90735    gdb_90736                 CC1CC2C1COC2=O       2.57461    1.567570    1.324900   4.4245   73.91 -0.2583  0.0113  0.2696  1046.1242  0.161072 -423.066068 -423.058251 -423.057306 -423.098653  30.192 -1886.779001 -1898.760658 -1909.428938 -1757.715460
90736    gdb_90737                 CC1CC2C1OCC2=O       3.26630    1.338400    1.108100   2.1527   75.58 -0.2383 -0.0241  0.2142  1134.4545  0.159471 -423.039258 -423.031075 -423.030131 -423.072374  31.023 -1869.955485 -1881.707473 -1892.376381 -1741.225151
90737    gdb_90738                 CC1CN2C1CCC2=O       2.62507    1.520540    1.211000   3.9757   78.99 -0.2356  0.0218  0.2574  1105.7688  0.173235 -403.180880 -403.172823 -403.171879 -403.213758  31.113 -1946.553626 -1959.273233 -1970.535137 -1810.936381
90738    gdb_90739                 CC1CN2C1CNC2=O       2.56118    1.632620    1.331220   4.4990   74.48 -0.2319  0.0530  0.2849  1035.2068  0.161958 -419.238741 -419.230602 -419.229657 -419.272076  30.658 -1834.257753 -1846.036724 -1856.705005 -1705.304653
90739    gdb_90740                 CC1CN2C1COC2=O       2.58494    1.654530    1.363940   5.1545   70.69 -0.2521  0.0356  0.2877  1008.3664  0.149794 -439.115489 -439.107811 -439.106867 -439.147986  29.091 -1769.186952 -1780.366652 -1790.442564 -1646.445564
90740    gdb_90741                 CC1NC2C1COC2=O       3.22260    1.367370    1.144170   5.1121   71.31 -0.2349  0.0091  0.2439  1101.1738  0.149439 -439.104272 -439.096368 -439.095424 -439.137363  29.761 -1762.148183 -1773.186067 -1783.261979 -1639.779536
90741    gdb_90742                 CC1NC2C1NCC2=O       3.08705    1.396390    1.182280   3.5121   74.97 -0.2220 -0.0185  0.2035  1096.7037  0.160867 -419.198251 -419.190102 -419.189158 -419.231025  31.437 -1808.849913 -1820.622610 -1831.291518 -1679.544781
90742    gdb_90743                 CC1NC2C1OCC2=O       3.15763    1.409200    1.182360   2.7290   71.70 -0.2273 -0.0277  0.1996  1079.3243  0.148042 -439.077831 -439.069722 -439.068778 -439.110894  30.463 -1745.556218 -1756.465462 -1766.541374 -1623.170000
90743    gdb_90744                 CC1OC2C1CCC2=O       2.93106    1.430910    1.215210   3.9081   74.54 -0.2313 -0.0293  0.2021  1086.5574  0.159939 -423.041200 -423.033169 -423.032225 -423.073918  30.881 -1871.174107 -1883.021477 -1893.690385 -1742.194025
90744    gdb_90745                 CC1OC2C1CNC2=O       3.29835    1.365030    1.072930   5.0961   71.94 -0.2300  0.0158  0.2457  1132.1031  0.149273 -439.113108 -439.105145 -439.104200 -439.145922  30.053 -1767.692853 -1778.693713 -1788.768998 -1645.150385
90745    gdb_90746                 CC1OC2C1COC2=N       2.83794    1.536330    1.299900   4.1191   72.65 -0.2544  0.0071  0.2615  1035.9681  0.149146 -439.085512 -439.077755 -439.076811 -439.118080  29.618 -1750.376115 -1761.506242 -1771.582154 -1627.679280
90746    gdb_90747                 CC1OC2C1COC2=O       2.76159    1.566710    1.322500   5.1470   67.24 -0.2512 -0.0067  0.2445  1009.8855  0.136954 -458.985687 -458.978053 -458.977109 -459.018232  28.705 -1700.005967 -1710.324725 -1719.807641 -1584.032264
90747    gdb_90748                 CC1OC2C1NCC2=O       2.93705    1.473170    1.246940   3.8691   71.30 -0.2288 -0.0334  0.1953  1052.5818  0.148253 -439.079345 -439.071316 -439.070372 -439.112104  30.447 -1746.506267 -1757.465711 -1767.541623 -1623.929286
90748    gdb_90749                 CC1OC2C1OCC2=O       2.97839    1.492450    1.253000   2.6657   67.96 -0.2407 -0.0428  0.1979  1032.8412  0.135419 -458.958294 -458.950307 -458.949362 -458.991320  29.488 -1682.816613 -1692.913860 -1702.396149 -1567.144742
90749    gdb_90750                 CN1CC2C1COC2=N       3.21155    1.406750    1.117840   3.3784   77.64 -0.2253  0.0260  0.2513  1125.1351  0.161143 -419.201682 -419.193738 -419.192794 -419.234309  30.323 -1811.002897 -1822.904232 -1833.573140 -1681.605521
90750    gdb_90751                 CN1CC2C1COC2=O       3.21791    1.412250    1.122250   4.7783   72.42 -0.2316  0.0106  0.2423  1102.9031  0.149039 -439.103427 -439.095658 -439.094714 -439.135897  29.345 -1761.617938 -1772.740535 -1782.816447 -1638.859608
90751    gdb_90752                 OC1CC2C1CCC2=O       2.72075    1.494570    1.250330   3.3437   74.35 -0.2281 -0.0110  0.2170  1060.0506  0.160198 -423.045393 -423.037332 -423.036388 -423.078542  31.224 -1873.805252 -1885.633797 -1896.302705 -1745.095626
90752    gdb_90753                 OC1CC2C1CNC2=O       3.09620    1.354580    1.071800   3.3357   71.51 -0.2395  0.0286  0.2680  1119.3075  0.149738 -439.117180 -439.109316 -439.108371 -439.149745  30.407 -1770.248070 -1781.311053 -1791.386338 -1647.549352
90753    gdb_90754                 OC1CC2C1COC2=N       2.65886    1.601530    1.356180   2.1784   71.87 -0.2613  0.0164  0.2777  1005.7635  0.149710 -439.090106 -439.082460 -439.081516 -439.122616  29.802 -1753.258891 -1764.458672 -1774.534584 -1630.525661
90754    gdb_90755                 OC1CC2C1COC2=O       2.64196    1.611120    1.361000   3.4926   66.80 -0.2662  0.0016  0.2678   986.3727  0.137512 -458.991840 -458.984311 -458.983367 -459.024289  28.889 -1703.867030 -1714.251677 -1723.734593 -1587.833086
90755    gdb_90756                 OC1CC2C1NCC2=O       2.74244    1.537720    1.282650   3.7371   71.00 -0.2221 -0.0160  0.2061  1026.6579  0.148823 -439.084353 -439.076377 -439.075433 -439.117527  30.565 -1749.648832 -1760.641534 -1770.717446 -1627.332267
90756    gdb_90757                 OC1CC2C1OCC2=O       2.42829    1.745650    1.450180   2.7740   67.56 -0.2384 -0.0248  0.2136   960.8806  0.136065 -458.960743 -458.953034 -458.952090 -458.993341  29.544 -1684.353383 -1694.625078 -1704.107994 -1568.412937
90757    gdb_90758                 OC1CN2C1CCC2=O       2.64216    1.589840    1.259070   3.8512   72.19 -0.2374  0.0200  0.2574  1038.1252  0.149502 -439.105317 -439.097488 -439.096544 -439.138049  29.915 -1762.803930 -1773.888877 -1783.964789 -1640.210007
90758    gdb_90759                 OC1CN2C1CNC2=O       2.60342    1.703670    1.376660   4.2281   67.76 -0.2323  0.0446  0.2769   973.5070  0.138475 -455.163175 -455.155425 -455.154480 -455.195847  29.303 -1650.506175 -1660.751514 -1670.233803 -1534.251975
90759    gdb_90760                 OC1CN2C1COC2=N       2.63255    1.676280    1.375840   2.6632   68.66 -0.2351  0.0368  0.2719   977.9674  0.137987 -455.133225 -455.125546 -455.124602 -455.166010  29.037 -1631.712280 -1642.002173 -1651.485089 -1515.528989
90760    gdb_90761                 OC1CN2C1COC2=O       2.65059    1.717290    1.399380   5.3714   64.13 -0.2530  0.0329  0.2858   950.5157  0.126112 -475.039477 -475.032047 -475.031103 -475.071830  27.853 -1585.155505 -1594.713095 -1603.603015 -1475.438694
90761    gdb_90762                  CC1CC2C1CCC2C       3.13951    1.170330    0.966480   0.0760   92.31 -0.2715  0.0824  0.3539  1358.1628  0.230851 -352.370928 -352.361862 -352.360918 -352.404623  36.116 -2350.405241 -2366.935710 -2381.162594 -2182.437396
90762    gdb_90763                  CC1CC2C1CCC2O       3.06717    1.272980    1.111760   1.6879   83.84 -0.2505  0.0643  0.3148  1207.0165  0.207544 -388.297819 -388.289121 -388.288177 -388.330784  34.818 -2168.195452 -2183.179112 -2196.220004 -2012.884465
90763    gdb_90764                  CC1CC2C1COC2C       3.10269    1.324450    1.147490   1.4654   84.44 -0.2440  0.0757  0.3197  1197.4656  0.207259 -388.297243 -388.288555 -388.287611 -388.330560  34.282 -2167.834007 -2182.823942 -2195.864834 -2012.743903
90764    gdb_90765                  CC1CC2C1OCC2C       3.17581    1.309270    1.136120   1.3966   84.51 -0.2372  0.0771  0.3144  1203.9721  0.206952 -388.297267 -388.288431 -388.287487 -388.330555  34.453 -2167.849067 -2182.746131 -2195.787023 -2012.740765
90765    gdb_90766                  CC1CC2C1OCC2O       3.23472    1.320440    1.143580   1.5424   77.56 -0.2395  0.0745  0.3140  1151.1378  0.183242 -424.220705 -424.212088 -424.211143 -424.253865  33.262 -1983.472490 -1996.729245 -2008.583518 -1841.398805
90766    gdb_90767                CC1CCC2C(O)CC12       2.70557    1.339140    1.142400   1.6294   83.88 -0.2515  0.0617  0.3132  1198.0830  0.207730 -388.299487 -388.290856 -388.289912 -388.332470  34.699 -2169.242137 -2184.267840 -2197.308732 -2013.942445
90767    gdb_90768                CC1COC2C(O)CC12       2.66711    1.445350    1.238090   2.5515   77.36 -0.2377  0.0660  0.3037  1117.8103  0.183533 -424.217868 -424.209335 -424.208390 -424.251141  33.206 -1981.692247 -1995.001713 -2006.855986 -1839.689471
90768    gdb_90769                  CC1OC2C1CCC2C       2.93631    1.278070    1.040910   1.5846   85.14 -0.2384  0.0808  0.3192  1268.4812  0.206837 -388.299502 -388.290605 -388.289661 -388.333259  34.602 -2169.251550 -2184.110335 -2197.151227 -2014.437549
90769    gdb_90770                  CC1OC2C1CCC2O       3.14257    1.346070    1.181630   1.8904   77.19 -0.2423  0.0686  0.3110  1132.4761  0.183566 -424.227549 -424.219092 -424.218148 -424.260265  33.216 -1987.767162 -2001.124318 -2012.979219 -1845.414863
90770    gdb_90771                  CC1OC2C1COC2C       3.09784    1.403360    1.216560   2.0055   77.44 -0.2448  0.0793  0.3241  1124.6923  0.183193 -424.225614 -424.217191 -424.216247 -424.258414  32.772 -1986.552932 -1999.931424 -2011.786324 -1844.253344
90771    gdb_90772                  CC1OC2C1OCC2C       3.25135    1.363550    1.188540   0.8254   77.57 -0.2422  0.0842  0.3264  1139.3892  0.183068 -424.225453 -424.216865 -424.215921 -424.258470  32.894 -1986.451903 -1999.726856 -2011.581756 -1844.288484
90772    gdb_90773                  CC1OC2C1OCC2O       3.29743    1.382460    1.201310   1.0265   70.48 -0.2456  0.0659  0.3114  1084.6188  0.159346 -460.147447 -460.139072 -460.138128 -460.180317  31.721 -1801.169203 -1812.800082 -1823.468990 -1672.028478
90773    gdb_90774                CC1OCC2C(O)CC12       2.46707    1.572100    1.372840   2.3007   77.14 -0.2494  0.0680  0.3173  1065.1043  0.184266 -424.225816 -424.217689 -424.216745 -424.258481  32.511 -1986.679689 -2000.243923 -2012.098823 -1844.295387
90774    gdb_90775                  OC1CC2C1CCC2O       3.13384    1.296230    1.133540   2.1205   76.76 -0.2531  0.0571  0.3102  1145.0017  0.183849 -424.224962 -424.216486 -424.215542 -424.258043  33.565 -1986.143796 -1999.489030 -2011.343930 -1844.020538
90775    gdb_90776                  OC1CC2C1OCC2O       3.17867    1.393400    1.200390   2.5154   70.06 -0.2392  0.0596  0.2988  1070.8187  0.160258 -460.143971 -460.135890 -460.134946 -460.176504  31.714 -1798.987982 -1810.803349 -1821.472257 -1669.635787
90776    gdb_90777              CC12CC3C(O)CC1N23       3.65366    1.360180    1.220590   1.8855   77.67 -0.2277  0.0672  0.2948  1090.4014  0.172317 -403.123076 -403.115057 -403.114113 -403.155172  31.988 -1910.281096 -1923.024548 -1934.286452 -1774.173138
90777    gdb_90778                CC12CC3C1C2CC3O       3.73541    1.300450    1.202520   1.8005   81.37 -0.2452  0.0811  0.3263  1120.8983  0.183990 -387.078530 -387.070517 -387.069573 -387.110515  32.688 -2030.932251 -2044.568649 -2056.423549 -1888.377266
90778    gdb_90779                CC12CC3C1N2CC3O       3.85513    1.328920    1.223270   1.5221   77.92 -0.2389  0.0712  0.3101  1089.8341  0.172043 -403.118684 -403.110762 -403.109817 -403.150634  31.924 -1907.525076 -1920.329397 -1931.590674 -1771.325503
90779    gdb_90780                CC12OC3C1C2CC3O       3.91027    1.342060    1.247420   2.4900   73.98 -0.2285  0.0663  0.2948  1064.0842  0.159706 -422.998506 -422.990677 -422.989733 -423.030434  31.336 -1844.383238 -1856.357365 -1867.026273 -1714.907423
90780    gdb_90781                CC1CC2C3C1CC23C       3.67555    1.288850    1.188680   0.1602   88.87 -0.2423  0.0931  0.3354  1177.8416  0.207422 -351.152628 -351.144327 -351.143382 -351.184846  33.923 -2213.762646 -2228.996054 -2242.036319 -2058.238933
90781    gdb_90782                CC1CC2C3C1CC23O       3.72140    1.300100    1.197460   1.2451   81.07 -0.2421  0.0827  0.3248  1121.8435  0.183801 -387.075604 -387.067594 -387.066650 -387.107548  32.801 -2029.096160 -2042.734440 -2054.589340 -1886.515447
90782    gdb_90783                CC1CC2C3C1OC23C       3.84720    1.328880    1.232640   1.5120   81.41 -0.2188  0.0874  0.3063  1120.4317  0.183167 -387.073995 -387.065863 -387.064919 -387.106169  32.596 -2028.086498 -2041.648222 -2053.503122 -1885.650112
90783    gdb_90784                CC1CC2C3N1CC23O       3.82132    1.342700    1.234620   2.2305   77.72 -0.2145  0.0761  0.2906  1081.9949  0.172126 -403.108050 -403.100232 -403.099288 -403.139779  31.911 -1900.852145 -1913.721727 -1924.983631 -1764.513892
90784    gdb_90785                CC1OC2C3C1CC23C       3.86503    1.327650    1.220820   1.4904   81.93 -0.2203  0.0917  0.3120  1124.2569  0.183125 -387.074549 -387.066437 -387.065493 -387.106637  32.596 -2028.434138 -2042.008412 -2053.863312 -1885.943787
90785    gdb_90786                CC1OC2C3C1CC23O       3.91873    1.338890    1.229300   0.6101   74.07 -0.2192  0.0801  0.2993  1068.9872  0.159507 -422.997263 -422.989456 -422.988512 -423.029061  31.450 -1843.603244 -1855.591176 -1866.260084 -1714.045854
90786    gdb_90787                CC1OC2C3C1OC23C       4.06319    1.362890    1.256600   1.9909   74.63 -0.2121  0.0785  0.2906  1072.1804  0.158793 -422.991049 -422.983147 -422.982203 -423.023030  31.227 -1839.703903 -1851.632222 -1862.301130 -1710.261347
90787    gdb_90788                OC1CC2C3C1CC23O       3.78227    1.312200    1.211950   1.5419   73.71 -0.2471  0.0754  0.3225  1065.0947  0.160300 -423.001383 -422.993648 -422.992704 -423.033114  31.587 -1846.188581 -1858.221694 -1868.890602 -1716.589148
90788    gdb_90789             CC1CC2C3C1C(=O)N23       2.95753    1.614740    1.373170   4.3846   74.21 -0.2376 -0.0006  0.2370   993.7942  0.149193 -401.946152 -401.938840 -401.937896 -401.977811  29.029 -1799.602313 -1811.012309 -1821.088221 -1676.591096
90789    gdb_90790             CC1CC2C3C2C(=O)C13       2.33389    1.974500    1.361150   3.4553   78.14 -0.2309  0.0027  0.2336   998.9944  0.160852 -385.900579 -385.893129 -385.892185 -385.932343  29.945 -1919.609017 -1931.821597 -1942.490505 -1790.286315
90790    gdb_90791             CC1CC2C3C2C(=O)N13       2.45303    2.094000    1.452710   3.8637   74.49 -0.2389  0.0023  0.2412   941.9897  0.149461 -401.947143 -401.939940 -401.938996 -401.978568  28.877 -1800.224175 -1811.702569 -1821.778481 -1677.066121
90791    gdb_90792               CC1CC2C3N2C1C3=O       2.37533    1.997860    1.368460   2.8969   74.60 -0.2414 -0.0170  0.2244   977.6492  0.149240 -401.942521 -401.935188 -401.934243 -401.974222  29.030 -1797.323828 -1808.720646 -1818.795931 -1674.338967
90792    gdb_90793             CC1CN2C3C2C(=O)C13       2.37713    2.012940    1.388460   2.5843   74.59 -0.2289 -0.0108  0.2181   969.4985  0.148987 -401.934406 -401.927076 -401.926132 -401.966105  29.055 -1792.231592 -1803.630293 -1813.706205 -1669.245476
90793    gdb_90794             CC1OC2C3C2C(=O)C13       2.42434    2.051700    1.411250   3.1722   71.40 -0.2410 -0.0039  0.2371   943.2129  0.136438 -421.820955 -421.813753 -421.812809 -421.852518  28.559 -1733.311007 -1743.901477 -1753.384393 -1616.977114
90794    gdb_90795             CN1CC2C3C1C(=O)N23       2.53049    2.031910    1.458870   3.5717   71.31 -0.2143 -0.0072  0.2071   926.2465  0.137287 -417.975490 -417.968241 -417.967297 -418.007127  28.254 -1669.408001 -1679.968350 -1689.451266 -1552.760353
90795    gdb_90796             CN1CC2C3C2C(=O)C13       2.43879    2.000930    1.389830   2.9536   75.47 -0.2000 -0.0017  0.1983   966.5684  0.149024 -401.931167 -401.923796 -401.922852 -401.962906  29.084 -1790.199091 -1801.572064 -1811.647976 -1667.238075
90796    gdb_90797             OC1CC2C3C1C(=O)N23       3.02230    1.636520    1.395130   4.2486   67.28 -0.2429 -0.0055  0.2374   940.5000  0.125516 -437.869847 -437.862773 -437.861829 -437.901318  27.845 -1615.387006 -1625.168616 -1634.058536 -1505.372756
90797    gdb_90798             OC1CC2C3C2C(=O)C13       2.37510    2.005580    1.376610   4.6532   71.29 -0.2301  0.0042  0.2343   951.5456  0.137170 -421.821682 -421.814438 -421.813494 -421.853381  28.772 -1733.767206 -1744.331320 -1753.814236 -1617.518654
90798    gdb_90799               OC1CC2C3N2C1C3=O       2.41403    2.034840    1.385480   4.1716   67.86 -0.2414 -0.0165  0.2249   929.9382  0.125521 -437.862177 -437.855042 -437.854098 -437.893828  27.873 -1610.574012 -1620.317344 -1629.207264 -1500.672713
90799    gdb_90800             OC1CN2C3C2C(=O)C13       2.40475    2.064880    1.407430   3.6662   67.82 -0.2273 -0.0088  0.2185   920.7930  0.125314 -437.854358 -437.847259 -437.846315 -437.885933  27.866 -1605.667519 -1615.433442 -1624.323362 -1495.718530
90800    gdb_90801              CC1CC2C3C2C2C3C12       3.05151    1.710770    1.379630   0.1254   83.97 -0.2024  0.0847  0.2872  1017.5505  0.185390 -349.906767 -349.899535 -349.898591 -349.938548  30.322 -2059.825275 -2073.952386 -2085.807286 -1917.398303
90801    gdb_90802              CC1CC2C3C2C2C3N12       3.11259    1.778500    1.426450   1.1771   80.66 -0.2113  0.0711  0.2823   979.7233  0.173279 -365.945089 -365.937986 -365.937042 -365.976618  29.628 -1935.268504 -1948.587382 -1959.849286 -1799.060773
90802    gdb_90803              CC1CC2C3C2N2C3C12       3.16770    1.718160    1.378310   1.6919   80.45 -0.2130  0.0691  0.2821   997.7130  0.173669 -365.948292 -365.941209 -365.940265 -365.979636  29.453 -1937.278415 -1950.609844 -1961.871748 -1800.954595
90803    gdb_90804              CC1CC2C3C4C1C4N23       3.01186    1.801540    1.482880   1.6859   80.03 -0.2129  0.0698  0.2826   963.8073  0.173721 -365.948122 -365.941059 -365.940115 -365.979441  29.408 -1937.171739 -1950.515718 -1961.777622 -1800.832231
90804    gdb_90805              CC1CN2C3C2C2C3N12       3.18623    1.812720    1.457300   0.2191   77.28 -0.2130  0.0567  0.2697   950.0148  0.161260 -381.979729 -381.972730 -381.971786 -382.011147  28.844 -1808.401244 -1820.896204 -1831.565112 -1678.501234
90805    gdb_90806            CC1CN2C3C4C(C14)C23       3.11650    1.750650    1.414730   1.2549   80.52 -0.2103  0.0710  0.2813   985.1969  0.173375 -365.942844 -365.935703 -365.934759 -365.974543  29.576 -1933.859746 -1947.154779 -1958.416683 -1797.758692
90806    gdb_90807              CC1OC2C3C2C2C3C12       3.14988    1.807240    1.468110   1.4391   77.02 -0.2113  0.0772  0.2886   949.8646  0.160929 -385.828044 -385.821057 -385.820113 -385.859447  28.995 -1874.092652 -1886.595768 -1897.264676 -1744.543418
90807    gdb_90808              CC1OC2C3C2N2C3C12       3.27815    1.808870    1.458790   0.9324   73.54 -0.2153  0.0600  0.2753   933.1065  0.149235 -401.868123 -401.861270 -401.860326 -401.899324  28.058 -1750.638413 -1762.336436 -1772.412348 -1627.339797
90808    gdb_90809            CN1CC2C3C4C(C14)N23       3.16530    1.856250    1.521490   1.7884   76.99 -0.1942  0.0666  0.2609   926.7709  0.161757 -381.977922 -381.970921 -381.969977 -382.009366  28.594 -1807.267336 -1819.761040 -1830.429948 -1677.383640
90809    gdb_90810              OC1CC2C3C2C2C3C12       3.11597    1.729290    1.389280   1.3266   76.95 -0.2068  0.0766  0.2834   967.5727  0.161716 -385.830951 -385.823911 -385.822967 -385.862755  29.180 -1875.916820 -1888.386679 -1899.055587 -1746.619218
90810    gdb_90811              OC1CC2C3C2N2C3C12       3.20860    1.733360    1.391620   2.3822   73.05 -0.2208  0.0617  0.2826   946.3516  0.150150 -401.872272 -401.865426 -401.864482 -401.903606  28.251 -1753.241948 -1764.944364 -1775.020276 -1630.026791
90811    gdb_90812              OC1CC2C3C4C1C4N23       3.05992    1.843680    1.512830   1.6948   73.31 -0.2160  0.0657  0.2817   911.2057  0.150112 -401.872239 -401.865432 -401.864488 -401.903351  28.178 -1753.221240 -1764.948129 -1775.024041 -1629.866776
90812    gdb_90813            OC1CN2C3C4C(C14)C23       3.06548    1.837860    1.498550   1.8893   72.88 -0.2154  0.0596  0.2750   913.2657  0.149879 -401.868712 -401.861865 -401.860921 -401.899941  28.381 -1751.008016 -1762.709804 -1772.785716 -1627.726971
90813    gdb_90814            CC1CC2C3C4C(C13)N24       3.33440    1.717530    1.530320   1.7587   79.93 -0.2281  0.0836  0.3117   951.4790  0.174028 -365.962990 -365.956192 -365.955247 -365.993923  28.611 -1946.501543 -1960.011811 -1971.273088 -1809.919816
90814    gdb_90815              CC1CC2C3C4C1C2N34       3.27535    1.723920    1.512570   2.0089   79.34 -0.2376  0.0767  0.3143   954.7885  0.174360 -365.968709 -365.961913 -365.960969 -365.999714  28.449 -1950.090267 -1963.601790 -1974.863694 -1813.553721
90815    gdb_90816              CC1CC2C3C4C2C1N34       3.59223    1.635540    1.445440   1.6652   80.10 -0.2287  0.0780  0.3067   975.9309  0.173931 -365.963326 -365.956498 -365.955553 -365.994330  28.642 -1946.712386 -1960.203829 -1971.465106 -1810.175212
90816    gdb_90817              CC1CC2C3C4C3C1C24       3.21620    1.712850    1.509730   0.0920   83.59 -0.2340  0.0921  0.3261   975.0029  0.185702 -349.921238 -349.914317 -349.913373 -349.952266  29.496 -2068.905958 -2083.228224 -2095.083124 -1926.006471
90817    gdb_90818              CC1CC2C3C4C3N2C14       3.29338    1.748810    1.537370   1.6203   79.81 -0.2192  0.0890  0.3081   947.5231  0.174045 -365.956697 -365.949860 -365.948916 -365.987712  28.669 -1942.552628 -1956.038424 -1967.300328 -1806.022358
90818    gdb_90819              CC1OC2C3C4C1C2N34       3.42501    1.788630    1.597410   1.3791   72.37 -0.2471  0.0729  0.3200   894.8620  0.150179 -401.893782 -401.887259 -401.886315 -401.924490  27.004 -1766.739667 -1778.644768 -1788.720680 -1643.131689
90819    gdb_90820              CC1OC2C3C4C2C1N34       3.82892    1.680000    1.503560   1.5810   73.04 -0.2346  0.0769  0.3115   921.1321  0.149855 -401.889265 -401.882706 -401.881762 -401.919993  27.166 -1763.905209 -1775.787719 -1785.863631 -1640.309781
90820    gdb_90821              CC1OC2C3C4C3C1C24       3.36295    1.778320    1.594660   1.5233   76.46 -0.2319  0.0927  0.3246   914.4277  0.161615 -385.848236 -385.841584 -385.840640 -385.878988  28.029 -1886.763313 -1899.476646 -1910.145554 -1756.805572
90821    gdb_90822            CN1CC2C3C4C(C13)N24       3.57114    1.736390    1.547490   1.2031   77.28 -0.2039  0.0804  0.2843   922.8830  0.162232 -381.997710 -381.991021 -381.990076 -382.028536  27.717 -1819.684484 -1832.373971 -1843.042251 -1689.412988
90822    gdb_90823              CN1CC2C3C4C1C2N34       3.53528    1.729510    1.517700   1.8360   76.82 -0.2066  0.0729  0.2795   930.0976  0.162528 -382.002998 -381.996313 -381.995369 -382.033879  27.578 -1823.002751 -1835.694748 -1846.363656 -1692.765768
90823    gdb_90824            OC1CC2C3C4C(C13)N24       3.34610    1.767390    1.570770   1.6695   72.38 -0.2345  0.0702  0.3047   894.0509  0.150502 -401.886882 -401.880320 -401.879376 -401.917732  27.411 -1762.409855 -1774.290483 -1784.366395 -1638.890983
90824    gdb_90825              OC1CC2C3C4C1C2N34       3.29143    1.792300    1.563210   2.9342   72.35 -0.2378  0.0682  0.3060   895.0256  0.150859 -401.891943 -401.885401 -401.884457 -401.922792  27.187 -1765.585678 -1777.478856 -1787.554768 -1642.066179
90825    gdb_90826              OC1CC2C3C4C2C1N34       3.65477    1.664710    1.470090   2.1128   73.00 -0.2323  0.0682  0.3005   920.8715  0.150325 -401.886891 -401.880294 -401.879349 -401.917728  27.468 -1762.415502 -1774.274167 -1784.349452 -1638.888473
90826    gdb_90827              OC1CC2C3C4C3C1C24       3.23887    1.773580    1.554300   1.2257   76.53 -0.2354  0.0770  0.3124   916.8002  0.162186 -385.844803 -385.838124 -385.837180 -385.875703  28.248 -1884.609075 -1897.305464 -1907.974372 -1754.744205
90827    gdb_90828              OC1CC2C3C4C3N2C14       3.30453    1.820980    1.590070   1.5923   72.79 -0.2212  0.0660  0.2873   887.7639  0.150488 -401.879159 -401.872563 -401.871619 -401.910017  27.448 -1757.563603 -1769.422895 -1779.498807 -1634.049751
90828    gdb_90829              OC1CN2C3C4C3C2C14       3.32550    1.828550    1.601820   0.9282   72.75 -0.2078  0.0682  0.2760   882.5900  0.150390 -401.878066 -401.871523 -401.870579 -401.908797  27.425 -1756.877735 -1768.770286 -1778.846198 -1633.284190
90829    gdb_90830              CC1CC2C3C4CC13C24       2.99493    1.822470    1.402210   0.2352   86.12 -0.2613  0.0928  0.3541   999.0072  0.184863 -349.880485 -349.873452 -349.872508 -349.911479  29.833 -2043.333084 -2057.585068 -2069.439968 -1900.412262
90830    gdb_90831              CC1CC2C3C4CC13N24       3.04907    1.882940    1.444830   1.5797   82.50 -0.2266  0.0925  0.3191   965.6679  0.173114 -365.920889 -365.913960 -365.913016 -365.951794  29.151 -1920.082786 -1933.510851 -1944.772755 -1783.483489
90831    gdb_90832              CC1CC2C3C4OC13C24       3.00130    1.888300    1.436850   2.0409   77.89 -0.2280  0.0747  0.3027   950.7858  0.160295 -385.785577 -385.778692 -385.777748 -385.816474  28.870 -1847.444227 -1860.011350 -1870.680258 -1717.577474
90832    gdb_90833              CC1CC2C3N4CC13C24       3.10495    1.800250    1.401520   2.0865   82.00 -0.2187  0.0797  0.2984   981.7745  0.173038 -365.907263 -365.900308 -365.899364 -365.938236  29.180 -1911.532349 -1924.944098 -1936.206002 -1774.975722
90833    gdb_90834              CC1CN2C3C4CC13C24       3.07048    1.848480    1.420950   1.6209   82.05 -0.2141  0.0806  0.2947   973.5934  0.173056 -365.908699 -365.901773 -365.900829 -365.939592  29.156 -1912.433451 -1925.863399 -1937.125303 -1775.826625
90834    gdb_90835              CC1CN2C3C4NC13C24       3.06853    1.885400    1.439600   1.5210   78.18 -0.2140  0.0578  0.2718   947.7279  0.161414 -381.935891 -381.929054 -381.928110 -381.966740  28.591 -1780.892505 -1793.489120 -1804.158028 -1650.635442
90835    gdb_90836              CC1CN2C3C4OC13C24       3.07032    1.910280    1.452020   1.2882   74.04 -0.2259  0.0501  0.2760   927.5445  0.148245 -401.809072 -401.802275 -401.801331 -401.839897  28.251 -1713.583379 -1725.316543 -1735.392455 -1590.048820
90836    gdb_90837              CC1OC2C3C4CC13C24       3.20975    1.832440    1.446420   1.5143   78.82 -0.2368  0.0869  0.3237   948.3039  0.160865 -385.800632 -385.793886 -385.792941 -385.831364  28.404 -1856.891375 -1869.545721 -1880.214002 -1726.921083
90837    gdb_90838              CC1OC2C3C4OC13C24       3.21538    1.896870    1.480790   0.8740   70.83 -0.2352  0.0611  0.2963   901.2250  0.136098 -421.702092 -421.695461 -421.694517 -421.732772  27.516 -1658.723405 -1669.672182 -1679.155098 -1541.835421
90838    gdb_90839              CC1OC2C3N4CC13C24       3.33218    1.811860    1.446620   1.6984   74.90 -0.2296  0.0735  0.3031   930.9731  0.148852 -401.824488 -401.817794 -401.816850 -401.855225  27.812 -1723.257058 -1735.054855 -1745.130767 -1599.667278
90839    gdb_90840              CN1CC2C3N4CC13C24       3.19774    1.894590    1.461010   1.7308   78.80 -0.2111  0.0762  0.2873   935.9747  0.161074 -381.934544 -381.927705 -381.926761 -381.965401  28.443 -1780.047250 -1792.642611 -1803.311519 -1649.795207
90840    gdb_90841              OC1CC2C3C4CC13C24       3.05595    1.861920    1.432030   1.3508   79.19 -0.2585  0.0769  0.3354   944.7448  0.161310 -385.804118 -385.797341 -385.796397 -385.834932  28.590 -1859.078871 -1871.713765 -1882.382673 -1729.160035
90841    gdb_90842              OC1CC2C3C4CC13N24       3.10032    1.934970    1.490930   2.2428   75.12 -0.2387  0.0868  0.3255   906.1035  0.149995 -401.846321 -401.839837 -401.838893 -401.876871  27.521 -1736.957462 -1748.887036 -1758.962948 -1613.250338
90842    gdb_90843              OC1CC2C3C4OC13C24       3.07082    1.924590    1.466560   3.0855   71.03 -0.2312  0.0638  0.2950   898.0003  0.136642 -421.707673 -421.701025 -421.700081 -421.738412  27.642 -1662.225533 -1673.163642 -1682.646558 -1545.374572
90843    gdb_90844              OC1CC2C3N4CC13C24       3.16744    1.840010    1.431300   2.8325   75.09 -0.2210  0.0682  0.2892   927.1970  0.149488 -401.830439 -401.823744 -401.822800 -401.861229  27.928 -1726.991364 -1738.788533 -1748.864445 -1603.434842
90844    gdb_90845              OC1CN2C3C4CC13C24       3.12700    1.892940    1.452350   1.5403   75.08 -0.2144  0.0682  0.2826   918.8201  0.149440 -401.831927 -401.825244 -401.824300 -401.862653  27.936 -1727.925098 -1739.729797 -1749.805709 -1604.328415
90845    gdb_90846              OC1CN2C3C4NC13C24       3.13406    1.925220    1.469490   2.4391   71.29 -0.2151  0.0524  0.2676   894.3882  0.137701 -417.857780 -417.851183 -417.850239 -417.888459  27.389 -1595.543916 -1606.513401 -1615.996317 -1478.295115
90846    gdb_90847              OC1CN2C3C4OC13C24       3.16546    1.931240    1.478270   1.0865   66.93 -0.2277  0.0396  0.2673   875.2855  0.124745 -437.732415 -437.725927 -437.724983 -437.762993  26.903 -1529.147189 -1539.296520 -1548.186440 -1418.572573
90847    gdb_90848               CC1CC2C3C=CC1C23       2.91180    1.749530    1.441240   0.3395   85.08 -0.2196  0.0179  0.2375   999.6614  0.185894 -349.964643 -349.957515 -349.956571 -349.995670  30.383 -2096.142986 -2110.335357 -2122.190257 -1953.242872
90848    gdb_90849               CC1OC2C3C=CC1C23       2.97505    1.858290    1.521510   1.2352   78.34 -0.2135  0.0142  0.2277   937.9089  0.161590 -385.885374 -385.878492 -385.877548 -385.916223  28.911 -1910.067743 -1922.636748 -1933.305656 -1780.170869
90849    gdb_90850               OC1CC2C3C1N=CN23       3.24068    1.786110    1.541980   2.5513   69.79 -0.2383 -0.0072  0.2311   888.0602  0.139133 -417.989640 -417.983015 -417.982071 -418.020364  27.186 -1678.287253 -1689.239168 -1698.722084 -1561.066689
90850    gdb_90851               OC1CC2C3C=CC1C23       2.96019    1.791650    1.471330   1.5264   77.78 -0.2209  0.0190  0.2398   943.8037  0.162325 -385.889495 -385.882574 -385.881630 -385.920387  29.202 -1912.653707 -1925.198240 -1935.867148 -1782.783817
90851    gdb_90852               OC1CC2C3C=CC1N23       3.04054    1.825390    1.489300   2.0274   74.22 -0.2128  0.0080  0.2208   918.3051  0.150656 -401.931489 -401.924674 -401.923730 -401.962338  28.309 -1790.401149 -1802.123017 -1812.198929 -1666.881650
90852    gdb_90853               OC1CN2C3C=CC1C23       3.02056    1.830850    1.508010   0.9210   74.13 -0.2168  0.0020  0.2188   913.1573  0.150490 -401.924211 -401.917394 -401.916450 -401.955047  28.376 -1785.834138 -1797.554751 -1807.630663 -1662.306482
90853    gdb_90854               CC1CC2C3C=CC2C13       3.74399    1.425680    1.327430   0.3273   85.91 -0.2139  0.0176  0.2315  1058.1005  0.185448 -349.940335 -349.933218 -349.932274 -349.971381  30.263 -2080.889497 -2095.088771 -2106.943671 -1938.001306
90854    gdb_90855               CC1OC2C3C=CC2C13       4.03112    1.450640    1.367900   1.1501   79.29 -0.2208  0.0119  0.2327  1005.3516  0.161344 -385.865172 -385.858316 -385.857372 -385.895979  28.882 -1897.390806 -1909.976126 -1920.645034 -1767.467577
90855    gdb_90856               OC1CC2C3C=CC2C13       3.80334    1.462340    1.353770   1.4515   78.71 -0.2163  0.0147  0.2310   998.3555  0.161977 -385.864635 -385.857789 -385.856845 -385.895484  28.987 -1897.053833 -1909.645429 -1920.314337 -1767.156960
90856    gdb_90857               OC1CN2C3C=CC2C13       3.93461    1.491450    1.384600   1.4482   74.83 -0.2159  0.0042  0.2201   967.7246  0.150038 -401.893311 -401.886564 -401.885620 -401.924071  28.330 -1766.444110 -1778.208649 -1788.284561 -1642.868763
90857    gdb_90858             CC1CC2C3CC(=C1)C23       3.58466    1.418690    1.195250   0.6986   88.78 -0.2198 -0.0009  0.2189  1111.9697  0.184327 -349.897410 -349.889883 -349.888939 -349.928840  31.454 -2053.953674 -2067.895669 -2079.750569 -1911.306445
90858    gdb_90859               CC1CC2C3N2CC3=C1       3.68841    1.422350    1.208220   1.5833   85.14 -0.2244 -0.0105  0.2139  1085.7455  0.172535 -365.929804 -365.922352 -365.921407 -365.961197  30.751 -1925.677029 -1938.776907 -1950.038183 -1789.383957
90859    gdb_90860             CC1CC2C3OC(=N1)C23       3.78055    1.502880    1.263150   3.5133   76.00 -0.2296 -0.0268  0.2028  1020.2923  0.148155 -401.868870 -401.861709 -401.860765 -401.900038  29.308 -1751.107163 -1762.611913 -1772.687825 -1627.787839
90860    gdb_90861             CC1OC2C3CC(=C1)C23       3.69720    1.506620    1.263220   0.8310   81.64 -0.2255 -0.0153  0.2102  1040.8973  0.160112 -385.814753 -385.807486 -385.806542 -385.845973  30.046 -1865.752429 -1878.079844 -1888.748752 -1736.088362
90861    gdb_90862             OC1CC2C3CC(=C1)C23       3.64514    1.433480    1.207350   1.0003   81.22 -0.2231 -0.0071  0.2160  1053.5213  0.160906 -385.820832 -385.813601 -385.812656 -385.852000  30.190 -1869.567057 -1881.917061 -1892.585342 -1739.870359
90862    gdb_90863               OC1CC2C3N2CC3=C1       3.75024    1.438290    1.221010   1.6077   77.70 -0.2299 -0.0169  0.2131  1027.1510  0.149077 -401.852875 -401.845719 -401.844775 -401.884007  29.484 -1741.070156 -1752.578044 -1762.653956 -1617.728242
90863    gdb_90864             OC1CN2C3CC(=C1)C23       3.72341    1.480950    1.253120   1.3588   77.77 -0.2236 -0.0160  0.2075  1011.4926  0.148777 -401.851854 -401.844723 -401.843779 -401.882934  29.482 -1740.429469 -1751.953045 -1762.028957 -1617.054925
90864    gdb_90865              CC1CC2C3C(CN23)O1       3.32880    1.520480    1.290320   1.0464   77.29 -0.2341  0.0823  0.3164  1045.9698  0.173478 -403.106673 -403.099313 -403.098368 -403.138175  30.109 -1899.988065 -1913.145047 -1924.406323 -1763.507368
90865    gdb_90866              CC1CC2C3CC(C1)C23       3.17116    1.417080    1.205850   0.2664   87.71 -0.2460  0.0816  0.3276  1144.0157  0.209071 -351.147213 -351.139477 -351.138532 -351.178954  32.446 -2210.364684 -2225.952636 -2238.992900 -2054.541650
90866    gdb_90867              CC1CC2C3CC(O1)C23       3.28158    1.499050    1.276130   1.3678   81.10 -0.2358  0.0829  0.3187  1072.2494  0.184809 -387.072448 -387.064929 -387.063985 -387.104041  31.114 -2027.115741 -2041.062129 -2052.917029 -1884.314773
90867    gdb_90868              CC1CC2C3OC(C1)C23       2.68313    1.713330    1.519460   1.6890   80.22 -0.2258  0.0806  0.3064   997.8014  0.185276 -387.064202 -387.056785 -387.055841 -387.095609  30.770 -2021.941302 -2035.951695 -2047.806596 -1879.023617
90868    gdb_90869              CC1CC2CC3C(O1)C23       3.26449    1.514080    1.292150   1.3523   81.01 -0.2358  0.0861  0.3219  1066.5080  0.184930 -387.071060 -387.063590 -387.062646 -387.102600  30.944 -2026.244759 -2040.221894 -2052.076794 -1883.410533
90869    gdb_90870              CC1CC2OC3C(O1)C23       2.79122    1.775830    1.579490   1.6812   73.43 -0.2172  0.0717  0.2889   942.8948  0.160793 -422.982236 -422.974991 -422.974047 -423.013603  29.526 -1834.173666 -1846.514258 -1857.183167 -1704.345819
90870    gdb_90871              CC1CN2C3CC(O1)C23       3.34405    1.542200    1.313890   0.4290   77.88 -0.2342  0.0833  0.3175  1035.4440  0.172934 -403.108223 -403.100865 -403.099921 -403.139673  30.200 -1900.960704 -1914.118941 -1925.380845 -1764.447376
90871    gdb_90872              CC1OC2C3CC(O1)C23       3.41724    1.592950    1.360170   1.5129   74.01 -0.2456  0.0897  0.3353   999.7916  0.160862 -423.001139 -422.993935 -422.992991 -423.032455  29.469 -1846.035469 -1858.401789 -1869.070697 -1716.175619
90872    gdb_90873              OC1CC2C3C(CN23)C1       3.23412    1.464580    1.241370   2.1687   76.97 -0.2263  0.0712  0.2974  1055.4662  0.174020 -403.108758 -403.101370 -403.100426 -403.140242  30.399 -1901.296422 -1914.435833 -1925.697737 -1764.804429
90873    gdb_90874              OC1CC2C3CC(C1)C23       2.63501    1.693780    1.501540   1.3815   80.71 -0.2441  0.0725  0.3166   997.8114  0.185870 -387.071028 -387.063607 -387.062663 -387.102429  31.057 -2026.224678 -2040.232562 -2052.087462 -1883.303229
90874    gdb_90875              OC1CC2C3CC(C1)N23       2.70192    1.708400    1.528660   1.8461   76.97 -0.2204  0.0648  0.2852   971.0497  0.174338 -403.113755 -403.106470 -403.105526 -403.145063  30.174 -1904.432084 -1917.636129 -1928.898033 -1767.829650
90875    gdb_90876              OC1CC2C3OC(C1)C23       2.70478    1.810900    1.609460   3.0985   72.99 -0.2409  0.0710  0.3119   926.0766  0.162452 -422.997825 -422.991055 -422.990111 -423.028579  28.774 -1843.955904 -1856.594563 -1867.263471 -1713.743394
90876    gdb_90877                OC1CC2CC3C2N3C1       2.69923    1.725730    1.539390   0.7278   77.52 -0.2220  0.0720  0.2940   966.2130  0.173817 -403.106614 -403.099311 -403.098367 -403.137923  30.295 -1899.951042 -1913.143792 -1924.405696 -1763.349236
90877    gdb_90878              CC1CC2C3CC(C3)C12       3.05063    1.525300    1.357730   0.1211   88.15 -0.2702  0.0841  0.3542  1077.9440  0.209492 -351.133973 -351.126564 -351.125620 -351.165329  31.602 -2202.056465 -2217.849612 -2230.890504 -2045.991839
90878    gdb_90879              CC1CC2C3CC(O3)C12       3.13068    1.617670    1.427090   1.6367   80.81 -0.2428  0.0818  0.3246  1012.8114  0.185150 -387.060456 -387.053235 -387.052291 -387.091701  30.275 -2019.590653 -2033.724039 -2045.578939 -1876.571312
90879    gdb_90880              CC1OC2C3CC(C3)C12       3.23754    1.555700    1.415990   1.6530   81.11 -0.2402  0.0898  0.3299  1021.2743  0.185533 -387.062755 -387.055580 -387.054636 -387.093993  30.017 -2021.033297 -2035.195547 -2047.050447 -1878.009563
90880    gdb_90881              CC1OC2C3CC(O3)C12       3.28414    1.653160    1.478700   2.6479   73.81 -0.2423  0.0804  0.3227   960.8653  0.161146 -422.984302 -422.977331 -422.976387 -423.015361  28.692 -1835.470100 -1847.982630 -1858.651538 -1705.448980
90881    gdb_90882              OC1CC2C3CC(C3)C12       3.07319    1.601290    1.412650   1.2650   81.11 -0.2501  0.0713  0.3215  1008.8606  0.185949 -387.060553 -387.053432 -387.052488 -387.091662  30.321 -2019.651522 -2033.847658 -2045.702558 -1876.546839
90882    gdb_90883              OC1CC2C3CC(O3)C12       3.14597    1.710650    1.494270   2.8503   73.27 -0.2452  0.0721  0.3173   941.2471  0.162261 -422.990135 -422.983473 -422.982529 -423.020890  28.368 -1839.130360 -1851.836790 -1862.505698 -1708.918478
90883    gdb_90884              CC12CC3C(CC1O)C23       2.35882    1.926500    1.413570   1.3334   80.77 -0.2468  0.0735  0.3203  1010.3326  0.183792 -387.075556 -387.067534 -387.066590 -387.107421  32.896 -2029.066039 -2042.696790 -2054.551690 -1886.435754
90884    gdb_90885              CC12CC3C(CC1O)N23       2.37932    1.971950    1.449310   1.9080   77.04 -0.2303  0.0651  0.2953   981.3937  0.172181 -403.122316 -403.114378 -403.113434 -403.154187  32.051 -1909.804189 -1922.598470 -1933.860374 -1773.555042
90885    gdb_90886                CC12CC3C1N3CC2O       2.39833    1.950150    1.439830   1.1264   77.13 -0.2283  0.0655  0.2939   983.1816  0.172068 -403.112431 -403.104542 -403.103598 -403.144210  31.976 -1903.601262 -1916.426291 -1927.688195 -1767.294385
90886    gdb_90887              CC12CN3C(CC1O)C23       2.41994    1.939380    1.414200   2.4763   76.97 -0.2217  0.0669  0.2886   988.3856  0.172177 -403.112595 -403.104709 -403.103765 -403.144367  32.000 -1903.704174 -1916.531085 -1927.792989 -1767.392904
90887    gdb_90888              CC12OC3C(CC1O)C23       2.40555    2.046550    1.478700   2.2897   73.18 -0.2337  0.0713  0.3050   952.0740  0.160012 -422.999623 -422.992050 -422.991106 -423.031199  31.026 -1845.084165 -1857.218935 -1867.887843 -1715.387468
90888    gdb_90889              CC1CC2C3CC1(C)C23       2.31379    1.880900    1.377490   0.2466   87.73 -0.2469  0.0833  0.3302  1065.9052  0.207364 -351.149904 -351.141715 -351.140771 -351.181804  34.061 -2212.053311 -2227.357001 -2240.397893 -2056.330050
90889    gdb_90890              CC1CC2C3CC1(O)C23       2.37627    1.896100    1.399440   1.1491   80.40 -0.2408  0.0679  0.3087  1018.1867  0.183563 -387.075859 -387.067833 -387.066889 -387.107679  33.049 -2029.256174 -2042.884415 -2054.739315 -1886.597651
90890    gdb_90891                CC1CC2C3N2CC13C       2.36944    1.894950    1.379050   1.9170   83.84 -0.2199  0.0767  0.2967  1043.6318  0.195744 -367.187287 -367.179216 -367.178272 -367.219125  33.180 -2086.907309 -2101.395864 -2113.843760 -1937.522516
90891    gdb_90892                CC1CC2C3N2CC13O       2.43391    1.908840    1.401660   2.5411   76.60 -0.2188  0.0587  0.2774   996.0993  0.171799 -403.112323 -403.104386 -403.103442 -403.144118  32.228 -1903.533491 -1916.328400 -1927.590304 -1767.236654
90892    gdb_90893              CC1CC2C3OC1(C)C23       2.37951    1.991570    1.428780   1.5815   80.44 -0.2216  0.0808  0.3024  1009.0204  0.183136 -387.072279 -387.064294 -387.063349 -387.104111  32.673 -2027.009692 -2040.663661 -2052.517933 -1884.358699
90893    gdb_90894              CC1CN2C3CC1(C)C23       2.35304    1.906330    1.401170   1.5584   84.07 -0.2308  0.0787  0.3095  1038.3354  0.195646 -367.188118 -367.180062 -367.179118 -367.219941  33.132 -2087.428769 -2101.926737 -2114.374633 -1938.034564
90894    gdb_90895              CC1CN2C3CC1(O)C23       2.41477    1.922170    1.423630   2.1708   76.79 -0.2327  0.0603  0.2930   990.8872  0.171821 -403.112844 -403.104954 -403.104010 -403.144582  32.120 -1903.860423 -1916.684825 -1927.946729 -1767.527818
90895    gdb_90896              CC1OC2C3CC1(C)C23       2.33822    1.977790    1.433090   1.5190   80.72 -0.2236  0.0831  0.3067  1011.0568  0.183170 -387.071622 -387.063652 -387.062707 -387.103403  32.609 -2026.597419 -2040.260800 -2052.115072 -1883.914422
90896    gdb_90897              CC1OC2C3CC1(O)C23       2.39446    1.995660    1.454830   1.0485   73.52 -0.2291  0.0628  0.2920   964.2931  0.159351 -422.995506 -422.987721 -422.986777 -423.027164  31.578 -1842.500711 -1854.502448 -1865.171356 -1712.855469
90897    gdb_90898              CC1OC2C3OC1(C)C23       2.38264    2.105020    1.492160   2.0709   73.58 -0.2145  0.0741  0.2886   954.7593  0.158717 -422.989433 -422.981678 -422.980734 -423.021095  31.254 -1838.689849 -1850.710411 -1861.379319 -1709.047117
90898    gdb_90899                CN1CC2C3N2CC13C       2.48949    1.956390    1.430540   1.4854   81.01 -0.2036  0.0779  0.2814  1000.7517  0.183950 -383.220669 -383.212783 -383.211839 -383.252320  32.258 -1959.250643 -1972.966107 -1984.821007 -1816.125880
90899    gdb_90900              OC1CC2C3CC1(O)C23       2.44946    1.933820    1.435350   2.0520   73.35 -0.2396  0.0644  0.3040   961.9811  0.160472 -423.002202 -422.994571 -422.993627 -423.033699  31.531 -1846.702511 -1858.800885 -1869.469793 -1716.956240
90900    gdb_90901                OC1CC2C3N2CC13O       2.51441    1.945410    1.436980   3.3568   69.62 -0.2202  0.0562  0.2764   940.1166  0.148728 -439.038455 -439.030944 -439.029999 -439.069886  30.672 -1720.847424 -1732.131918 -1742.207202 -1597.437111
90901    gdb_90902              OC1CN2C3CC1(O)C23       2.48710    1.958580    1.461830   2.0620   69.76 -0.2307  0.0553  0.2860   935.1731  0.148637 -439.037769 -439.030254 -439.029309 -439.069210  30.655 -1720.416952 -1731.698937 -1741.774221 -1597.012915
90902    gdb_90903               CC1CC2C3CC12C=C3       3.35210    1.486390    1.396690   0.2638   87.78 -0.2145  0.0139  0.2284  1042.3832  0.183723 -349.851015 -349.843629 -349.842685 -349.882152  31.579 -2024.840394 -2038.870867 -2050.725767 -1882.009305
90903    gdb_90904               CC1CC2C3OC12C=C3       3.45468    1.513990    1.414110   1.9930   79.90 -0.2267 -0.0062  0.2205  1001.4040  0.159033 -385.755931 -385.748605 -385.747660 -385.787093  30.666 -1828.841095 -1841.131486 -1851.799767 -1699.140632
90904    gdb_90905               CC1CN2C3CC12C=C3       3.43217    1.524550    1.438870   0.7609   84.52 -0.2105  0.0072  0.2177  1010.7192  0.171588 -365.897901 -365.890605 -365.889661 -365.928989  30.921 -1905.657609 -1918.855379 -1930.117283 -1769.173147
90905    gdb_90906               CC1NC2C3OC12C=C3       3.55327    1.515820    1.417820   1.6535   76.61 -0.2203 -0.0153  0.2050   981.5072  0.147291 -401.786671 -401.779368 -401.778424 -401.817847  30.252 -1699.526550 -1710.942194 -1721.018106 -1576.212247
90906    gdb_90907               CC1OC2C3CC12C=C3       3.53269    1.498690    1.423610   1.7652   80.30 -0.2220  0.0076  0.2297  1000.6568  0.159428 -385.763142 -385.755909 -385.754965 -385.794227  30.297 -1833.366062 -1845.714812 -1856.383720 -1703.617282
90907    gdb_90908               CC1OC2C3NC12C=C3       3.59724    1.521390    1.434910   1.4201   76.55 -0.2206 -0.0076  0.2130   976.3676  0.147776 -401.792346 -401.785167 -401.784223 -401.823422  29.778 -1703.087664 -1714.581119 -1724.657031 -1579.710609
90908    gdb_90909               CC1OC2C3OC12C=C3       3.64958    1.517300    1.429880   0.5669   73.02 -0.2428 -0.0176  0.2252   964.0624  0.134511 -421.664377 -421.657159 -421.656214 -421.695535  29.497 -1635.056903 -1645.637332 -1655.119621 -1518.468869
90909    gdb_90910               OC1CC2C3CC12C=C3       3.41173    1.523080    1.423340   1.2013   80.66 -0.2154  0.0107  0.2261   984.0353  0.160117 -385.774032 -385.766906 -385.765962 -385.804971  30.348 -1840.199635 -1852.615528 -1863.284437 -1710.359238
90910    gdb_90911               OC1CC2C3OC12C=C3       3.52850    1.549420    1.440000   3.2511   72.84 -0.2286 -0.0096  0.2190   944.2601  0.135271 -421.676535 -421.669449 -421.668505 -421.707503  29.478 -1642.686158 -1653.349418 -1662.832334 -1525.978896
90911    gdb_90912               OC1CN2C3CC12C=C3       3.49900    1.546160    1.454790   1.7879   76.95 -0.2223 -0.0011  0.2211   956.2201  0.148502 -401.822894 -401.816045 -401.815101 -401.853643  29.279 -1722.256809 -1733.957342 -1744.033254 -1598.674559
90912    gdb_90913                CC1CC2C3CC12CC3       3.20854    1.411890    1.340460   0.1683   90.10 -0.2279  0.0870  0.3149  1105.4552  0.208393 -351.077751 -351.070103 -351.069159 -351.109187  32.625 -2166.776654 -2182.419826 -2195.460718 -2010.762229
90913    gdb_90914                CC1CC2C3CC12CO3       3.33341    1.427590    1.350320   1.8039   82.64 -0.2288  0.0701  0.2990  1059.7768  0.184231 -386.995485 -386.988070 -386.987126 -387.026791  31.170 -1978.820766 -1992.832415 -2004.687315 -1835.839703
90914    gdb_90915                CC1CC2C3CC12OC3       3.30654    1.483730    1.397810   1.4122   83.13 -0.2199  0.0838  0.3037  1044.1477  0.184027 -387.004172 -386.996758 -386.995814 -387.035427  31.265 -1984.271937 -1998.284213 -2010.139113 -1841.258871
90915    gdb_90916                CC1CC2C3CCC12O3       3.15958    1.443600    1.350740   1.8827   82.77 -0.2303  0.0629  0.2932  1069.0853  0.183796 -386.989944 -386.982335 -386.981390 -387.021454  31.734 -1975.343739 -1989.233650 -2001.087923 -1832.490687
90916    gdb_90917                CC1OC2C3CC12CC3       3.37469    1.431380    1.365760   1.7497   82.68 -0.2392  0.0619  0.3011  1060.6058  0.184220 -386.990859 -386.983368 -386.982423 -387.022235  31.315 -1975.917909 -1989.881867 -2001.736140 -1832.980772
90917    gdb_90918                CC1OC2C3CC12CO3       3.52138    1.444500    1.375470   2.5353   75.34 -0.2334  0.0467  0.2801  1015.7607  0.159954 -422.907911 -422.900663 -422.899719 -422.939133  29.853 -1787.534060 -1799.872770 -1810.541678 -1657.615224
90918    gdb_90919                CC1OC2C3CC12OC3       3.46980    1.489950    1.428760   2.2643   75.99 -0.2286  0.0555  0.2841  1003.0844  0.159676 -422.913073 -422.905824 -422.904880 -422.944269  29.927 -1790.773262 -1803.111343 -1813.780252 -1660.838110
90919    gdb_90920                CC1OC2C3CCC12O3       3.33608    1.470450    1.369680   0.8023   75.89 -0.2440  0.0322  0.2763  1023.0242  0.159227 -422.896764 -422.889259 -422.888314 -422.928250  30.572 -1780.539217 -1792.716657 -1803.384937 -1650.786044
90920    gdb_90921                OC1CC2C3CC12CC3       3.26629    1.417810    1.348000   1.4656   82.67 -0.2360  0.0651  0.3011  1054.2348  0.184784 -387.000969 -386.993563 -386.992619 -387.032262  31.432 -1982.262025 -1996.279321 -2008.134222 -1839.272805
90921    gdb_90922                OC1CC2C3CC12CO3       3.39149    1.461560    1.375540   2.0409   75.72 -0.2298  0.0660  0.2958  1000.7041  0.160592 -422.918022 -422.910861 -422.909916 -422.949148  29.940 -1793.878804 -1806.272106 -1816.940387 -1663.899727
90922    gdb_90923                OC1CC2C3CC12OC3       3.37194    1.487070    1.405030   2.6261   75.76 -0.2280  0.0608  0.2887   994.5642  0.160332 -422.926215 -422.919042 -422.918097 -422.957322  30.094 -1799.019985 -1811.405757 -1822.074038 -1669.028985
90923    gdb_90924                OC1CC2C3CCC12O3       3.20046    1.475970    1.379410   2.4252   75.69 -0.2341  0.0566  0.2906  1009.6672  0.160020 -422.915837 -422.908384 -422.907440 -422.947307  30.631 -1792.507696 -1804.717767 -1815.386675 -1662.744483
90924    gdb_90925                OC1CN2C3CC12CC3       3.32832    1.475920    1.400970   1.8448   79.57 -0.2185  0.0760  0.2946  1014.5840  0.173049 -403.051554 -403.044428 -403.043483 -403.082613  30.392 -1865.400397 -1878.704215 -1889.965492 -1728.641713
90925    gdb_90926              CC12C3CC(O)C1CN23       2.48542    1.682170    1.456780   0.6992   77.18 -0.2270  0.0644  0.2914  1013.4673  0.172301 -403.116731 -403.108771 -403.107827 -403.148741  31.936 -1906.299551 -1919.080027 -1930.341931 -1770.137628
90926    gdb_90927              CC12C3CC(O)C1OC23       2.39868    1.752970    1.478250   2.5401   73.39 -0.2290  0.0573  0.2863   991.1444  0.159780 -422.993453 -422.985540 -422.984596 -423.025540  31.341 -1841.212435 -1853.133851 -1863.802759 -1711.836394
90927    gdb_90928              CC12C3CC1C(O)CC23       2.36188    1.703080    1.453950   1.7307   80.95 -0.2439  0.0704  0.3143  1034.8642  0.183960 -387.077669 -387.069549 -387.068605 -387.109807  32.784 -2030.391966 -2043.961220 -2055.816120 -1887.932990
90928    gdb_90929              CC12C3CC1C(O)CN23       2.40560    1.746650    1.480980   1.4184   77.48 -0.2382  0.0641  0.3023  1005.3241  0.172045 -403.118011 -403.110009 -403.109064 -403.150091  31.994 -1907.102762 -1919.856883 -1931.118159 -1770.984765
90929    gdb_90930                CC1CC2C3CC1C23C       2.80201    1.387810    1.367370   0.3740   88.55 -0.2379  0.0862  0.3241  1133.9060  0.207527 -351.151470 -351.143127 -351.142183 -351.183704  33.984 -2213.035990 -2228.243043 -2241.283935 -2057.522317
90930    gdb_90931                CC1CC2C3CC1C23O       2.86912    1.396760    1.371200   1.3566   80.87 -0.2355  0.0744  0.3100  1084.1030  0.183874 -387.071901 -387.063874 -387.062930 -387.103802  32.876 -2026.772494 -2040.400107 -2052.255007 -1884.164798
90931    gdb_90932                CC1CC2C3OC1C23C       2.94261    1.416330    1.400410   1.7956   81.23 -0.2205  0.0822  0.3027  1085.2692  0.183336 -387.069866 -387.061710 -387.060766 -387.102081  32.529 -2025.495513 -2039.042177 -2050.897077 -1883.084856
90932    gdb_90933                CC1CC2C3OC1C23O       2.98393    1.436140    1.408700   0.8560   73.77 -0.2221  0.0684  0.2905  1033.8520  0.159854 -422.990015 -422.982291 -422.981347 -423.021768  31.239 -1839.055059 -1851.095074 -1861.763982 -1709.469430
90933    gdb_90934                CC1OC2C3CC1C23C       2.93997    1.447860    1.401070   1.5917   81.67 -0.2210  0.0912  0.3122  1076.9341  0.183342 -387.072982 -387.064873 -387.063929 -387.105064  32.535 -2027.450831 -2041.026988 -2052.881888 -1884.956715
90934    gdb_90935                CC1OC2C3CC1C23O       3.01201    1.456590    1.407190   1.0712   74.07 -0.2205  0.0694  0.2899  1027.1042  0.159599 -422.992896 -422.985082 -422.984138 -423.024672  31.457 -1840.862912 -1852.846452 -1863.515360 -1711.291717
90935    gdb_90936                CC1OC2C3NC1C23O       3.06982    1.484250    1.421490   1.7069   70.83 -0.2177  0.0670  0.2848  1000.8904  0.148123 -439.023720 -439.016042 -439.015098 -439.055405  30.766 -1711.601079 -1722.780779 -1732.856691 -1588.350153
90936    gdb_90937                CC1OC2C3OC1C23C       3.09485    1.479300    1.431120   2.2109   74.47 -0.2143  0.0700  0.2843  1029.4544  0.158957 -422.986452 -422.978554 -422.977610 -423.018457  31.086 -1836.819244 -1848.750073 -1859.418981 -1707.391748
90937    gdb_90938                CC1OC2C3OC1C23O       3.16114    1.493910    1.435830   2.0612   67.05 -0.2189  0.0598  0.2786   979.2885  0.135299 -458.905461 -458.897908 -458.896964 -458.937081  29.948 -1649.663430 -1660.033016 -1669.515932 -1533.109281
90938    gdb_90939                CN1CC2N3CC1C23C       3.01498    1.434530    1.429510   1.3469   81.97 -0.2021  0.0845  0.2866  1068.2205  0.183968 -383.224058 -383.215969 -383.215025 -383.256093  32.285 -1961.377271 -1974.965351 -1986.820251 -1818.493472
90939    gdb_90940                OC1CC2C3CC1C23O       2.93317    1.422010    1.390290   2.3936   73.79 -0.2375  0.0719  0.3094  1026.2060  0.160427 -422.996077 -422.988296 -422.987352 -423.027837  31.620 -1842.859019 -1854.863266 -1865.532174 -1713.277783
90940    gdb_90941                OC1CC2C3OC1C23O       3.06747    1.466450    1.421970   2.1318   66.29 -0.2340  0.0564  0.2904   975.9594  0.136775 -458.915279 -458.907987 -458.907042 -458.946749  29.610 -1655.824314 -1666.357680 -1675.839968 -1539.176038
90941    gdb_90942                CC1CC2C3CC1CC23       2.76449    1.631370    1.468270   0.0517   87.10 -0.2532  0.0799  0.3331  1045.6191  0.210508 -351.182188 -351.174795 -351.173850 -351.213572  31.463 -2232.311812 -2248.114998 -2261.155263 -2076.264756
90942    gdb_90943                CC1CC2C3CC1OC23       2.83831    1.714080    1.545820   1.3646   79.78 -0.2207  0.0811  0.3017   985.0867  0.186296 -387.102388 -387.095192 -387.094247 -387.133752  30.048 -2045.903361 -2060.052434 -2071.906706 -1902.958693
90943    gdb_90944                CC1CC2C3OC1OC23       2.95173    1.755260    1.573380   1.4970   72.38 -0.2234  0.0832  0.3066   940.6576  0.161953 -423.023843 -423.016843 -423.015899 -423.055135  28.653 -1860.282433 -1872.776765 -1883.445673 -1730.407523
90944    gdb_90945                CC1NC2C3OC1OC23       2.99807    1.801850    1.621840   1.4641   69.20 -0.2024  0.0699  0.2723   908.1048  0.150286 -439.058781 -439.051870 -439.050926 -439.089923  28.280 -1733.602172 -1745.263171 -1755.339083 -1610.010509
90945    gdb_90946                CC1OC2C3CC1CC23       2.85521    1.705230    1.544890   1.3277   80.35 -0.2176  0.0807  0.2983   985.4622  0.186088 -387.101945 -387.094757 -387.093812 -387.133228  30.134 -2045.625374 -2059.779467 -2071.633740 -1902.629878
90946    gdb_90947                CC1OC2C3CC1OC23       2.92577    1.793460    1.628530   1.2299   73.09 -0.2177  0.0782  0.2959   925.9324  0.161704 -423.019110 -423.012123 -423.011178 -423.050260  28.791 -1857.312433 -1869.814923 -1880.483203 -1727.348417
90947    gdb_90948                CC1OC2C3OC1OC23       3.04483    1.832710    1.650660   0.5019   65.82 -0.2275  0.0687  0.2963   884.2942  0.137479 -458.936896 -458.930152 -458.929208 -458.967895  27.301 -1669.389176 -1680.266417 -1689.749333 -1552.445343
90948    gdb_90949                OC1CC2C3CC1CC23       2.78895    1.656340    1.498220   1.6272   79.65 -0.2521  0.0699  0.3221   990.7026  0.186718 -387.108562 -387.101315 -387.100371 -387.139952  30.441 -2049.777601 -2063.894671 -2075.749571 -1906.849249
90949    gdb_90950                OC1CC2C3CC1CN23       2.90165    1.662320    1.501740   0.6633   76.10 -0.2260  0.0654  0.2914   967.5572  0.174933 -403.146793 -403.139681 -403.138737 -403.178037  29.596 -1925.163727 -1938.476330 -1949.738234 -1788.521132
90950    gdb_90951                OC1CC2C3CC1OC23       2.84551    1.779660    1.616640   2.3345   72.35 -0.2308  0.0796  0.3105   920.0861  0.163166 -423.030708 -423.024011 -423.023067 -423.061506  28.421 -1864.590283 -1877.274750 -1887.943658 -1734.405383
90951    gdb_90952                OC1CC2C3OC1OC23       2.95126    1.822960    1.642580   2.2550   65.03 -0.2316  0.0787  0.3104   877.2911  0.138835 -458.950157 -458.943633 -458.942689 -458.980961  27.049 -1677.710572 -1688.725865 -1698.208781 -1560.644376
90952    gdb_90953                OC1CN2C3CC1CC23       2.84760    1.688750    1.539510   1.5089   76.29 -0.2200  0.0664  0.2864   959.2737  0.174777 -403.144366 -403.137249 -403.136305 -403.175595  29.643 -1923.640762 -1936.950228 -1948.212132 -1786.988755
90953    gdb_90954              CC12CC3C1C(O)CN23       2.68387    1.725930    1.452070   1.3920   78.67 -0.2228  0.0712  0.2940   994.4849  0.172018 -403.094605 -403.086794 -403.085850 -403.126345  31.719 -1892.415287 -1905.289261 -1916.551165 -1756.083937
90954    gdb_90955              CC12CC3C1CC(O)C23       2.59748    1.692410    1.411730   1.2982   82.33 -0.2590  0.0773  0.3363  1028.9478  0.183961 -387.061928 -387.054024 -387.053080 -387.093779  32.307 -2020.514347 -2034.219143 -2046.074043 -1877.875276
90955    gdb_90956              CC12CN3C1CC(O)C23       2.59204    1.733520    1.421270   1.5855   78.48 -0.2243  0.0668  0.2911  1007.5261  0.172134 -403.090886 -403.082999 -403.082055 -403.122834  31.687 -1890.081581 -1902.907865 -1914.169769 -1753.880752
90956    gdb_90957              CC12OC3C1CC(O)C23       2.68355    1.682020    1.406740   2.8904   74.50 -0.2237  0.0688  0.2924   995.1204  0.159296 -422.974959 -422.967138 -422.966194 -423.006899  31.329 -1829.607284 -1841.586430 -1852.255338 -1700.138999
90957    gdb_90958              CC1CC2C3CC2(C)C13       2.57443    1.606540    1.368070   0.1666   89.39 -0.2740  0.0879  0.3619  1096.1864  0.207305 -351.136176 -351.127939 -351.126995 -351.168329  33.658 -2203.438868 -2218.712437 -2231.753329 -2047.874366
90958    gdb_90959              CC1CC2C3CC2(O)C13       2.65494    1.656380    1.407190   1.2688   81.94 -0.2547  0.0790  0.3337  1037.6710  0.184009 -387.065322 -387.057448 -387.056504 -387.097128  32.331 -2022.644112 -2036.367734 -2048.222634 -1879.976803
90959    gdb_90960              CC1CC2C3OC2(C)C13       2.67147    1.589510    1.362600   2.0182   81.45 -0.2213  0.0783  0.2996  1063.0239  0.182688 -387.050091 -387.041937 -387.040993 -387.082327  32.672 -2013.086523 -2026.634442 -2038.489342 -1870.689043
90960    gdb_90961              CC1CC2N3CC2(O)C13       2.65165    1.690530    1.414390   1.5948   78.47 -0.2394  0.0713  0.3107  1016.6139  0.172343 -403.097817 -403.090011 -403.089066 -403.129635  31.593 -1894.430846 -1907.307958 -1918.569234 -1758.148441
90961    gdb_90962              CC1OC2C3CC2(C)C13       2.68250    1.673440    1.393250   1.3850   82.22 -0.2306  0.0933  0.3239  1043.7665  0.183205 -387.061195 -387.053198 -387.052253 -387.093172  32.267 -2020.054382 -2033.700821 -2045.555093 -1877.494378
90962    gdb_90963              CC1OC2C3CC2(O)C13       2.75918    1.728620    1.431590   1.4172   74.75 -0.2273  0.0756  0.3029   986.0247  0.159794 -422.989031 -422.981366 -422.980422 -423.020665  31.001 -1838.437590 -1850.514628 -1861.183536 -1708.777288
90963    gdb_90964              CC1OC2C3OC2(C)C13       2.78551    1.650550    1.387830   1.5561   74.50 -0.2306  0.0773  0.3079  1011.4314  0.158505 -422.972651 -422.964761 -422.963817 -423.004653  31.257 -1828.158993 -1840.094841 -1850.763749 -1698.729614
90964    gdb_90965              CN1CC2C3OC2(C)C13       3.07514    1.457080    1.360500   1.7785   78.87 -0.2070  0.0787  0.2857  1060.6243  0.170837 -403.082434 -403.074373 -403.073429 -403.114666  31.840 -1884.777875 -1897.494972 -1908.756876 -1748.755259
90965    gdb_90966              OC1CC2C3CC2(O)C13       2.68498    1.742840    1.449990   2.8723   74.37 -0.2478  0.0664  0.3142   970.7184  0.160982 -422.991737 -422.984336 -422.983392 -423.023141  30.690 -1840.135630 -1852.378330 -1863.047238 -1710.331000
90966    gdb_90967              OC1CC2N3CC2(O)C13       2.67707    1.781620    1.457820   2.9339   71.01 -0.2481  0.0579  0.3060   950.0071  0.149179 -439.022543 -439.015184 -439.014240 -439.053994  30.019 -1710.862500 -1722.242376 -1732.318288 -1587.464738
90967    gdb_90968              CC1CC23CC(C2)C3O1       3.65253    1.381840    1.298660   1.3715   82.78 -0.2479  0.0893  0.3372  1080.8734  0.184482 -387.028900 -387.021449 -387.020505 -387.060664  30.878 -1999.788979 -2013.778037 -2025.632937 -1857.095315
90968    gdb_90969              CC1CC23CC(O2)C3O1       3.53063    1.491440    1.429500   2.1136   75.63 -0.2369  0.0764  0.3133   998.7607  0.159606 -422.945740 -422.938414 -422.937470 -422.977232  29.968 -1811.272098 -1823.561862 -1834.230770 -1681.522690
90969    gdb_90970              CC1CC2C3CC2(C1)O3       3.60997    1.306980    1.218050   2.1735   82.08 -0.2298  0.0717  0.3014  1119.4359  0.183735 -387.011353 -387.003680 -387.002736 -387.043624  31.576 -1988.778079 -2002.627830 -2014.482730 -1846.402562
90970    gdb_90971              CC1CC2C3CC2(C3)C1       3.59741    1.280390    1.188490   0.3365   89.92 -0.2603  0.0866  0.3469  1172.2863  0.208629 -351.104314 -351.096590 -351.095646 -351.136609  32.359 -2183.445176 -2199.040657 -2212.081549 -2027.969781
90971    gdb_90972              CC1CC2C3CC2(C3)O1       3.68526    1.357480    1.264380   1.3194   82.74 -0.2397  0.0921  0.3317  1097.5844  0.184405 -387.028180 -387.020746 -387.019802 -387.059932  31.035 -1999.337173 -2013.336899 -2025.191799 -1856.635979
90972    gdb_90973              CC1CC2N3CC2(C3)O1       3.80086    1.356490    1.262540   1.4497   79.21 -0.2349  0.0661  0.3010  1077.9303  0.172590 -403.049750 -403.042365 -403.041421 -403.081517  30.416 -1864.268371 -1877.409664 -1888.671568 -1727.953963
90973    gdb_90974              CC1OC2C3CC2(C3)O1       3.86065    1.425980    1.343490   0.5970   75.47 -0.2477  0.0792  0.3269  1026.1843  0.160038 -422.951133 -422.943886 -422.942942 -422.982712  29.664 -1814.656254 -1826.995591 -1837.664499 -1684.961439
90974    gdb_90975              OC1CC2C3CC2(C1)O3       3.42016    1.407870    1.338890   2.9403   74.84 -0.2309  0.0647  0.2956  1020.1453  0.160254 -422.935236 -422.927900 -422.926955 -422.966973  30.258 -1804.680743 -1816.964232 -1827.632513 -1675.085075
90975    gdb_90976              OC1CC2C3CC2(C3)C1       3.33474    1.403620    1.338700   1.3620   82.50 -0.2540  0.0783  0.3323  1058.2738  0.185156 -387.028799 -387.021425 -387.020480 -387.060364  31.078 -1999.725601 -2013.762977 -2025.617250 -1856.907063
90976    gdb_90977                CC12C3CC1C3CC2O       2.59333    1.857910    1.339370   1.3175   82.12 -0.2592  0.0784  0.3376  1023.3953  0.183939 -387.058341 -387.050465 -387.049521 -387.090185  32.297 -2018.263472 -2031.985839 -2043.840739 -1875.620008
90977    gdb_90978                CC12C3OC1C3CC2O       2.63640    1.866870    1.337360   2.9503   74.39 -0.2287  0.0685  0.2973   987.9397  0.159393 -422.970057 -422.962312 -422.961368 -423.001867  31.205 -1826.531234 -1838.558072 -1849.226980 -1696.981374
90978    gdb_90979                CC1CC2C3CC2C13C       2.56741    1.802900    1.306940   0.1847   89.01 -0.2756  0.0909  0.3665  1079.6540  0.207459 -351.132722 -351.124617 -351.123673 -351.164725  33.511 -2201.271452 -2216.627852 -2229.668744 -2045.612824
90979    gdb_90980                CC1CC2C3CC2C13O       2.65155    1.831290    1.337020   1.4059   81.63 -0.2525  0.0735  0.3260  1028.2368  0.183882 -387.061462 -387.053599 -387.052655 -387.093224  32.359 -2020.221927 -2033.952452 -2045.807352 -1877.527008
90980    gdb_90981                CC1CC2C3OC2C13C       2.61305    1.811190    1.304790   2.0583   81.16 -0.2268  0.0781  0.3049  1043.8474  0.182968 -387.045301 -387.037342 -387.036398 -387.077246  32.408 -2010.080754 -2023.751038 -2035.605938 -1867.500669
90981    gdb_90982                CC1CC2C3OC2C13O       2.69542    1.830710    1.329830   3.1436   73.88 -0.2233  0.0674  0.2908   995.9547  0.159147 -422.967567 -422.959758 -422.958813 -422.999432  31.365 -1824.968737 -1836.955414 -1847.623694 -1695.453389
90982    gdb_90983                CC1CN2C3CC2C13O       2.69156    1.861310    1.352190   2.0396   78.13 -0.2265  0.0657  0.2922  1003.3831  0.171978 -403.092592 -403.084804 -403.083860 -403.124303  31.709 -1891.152111 -1904.040519 -1915.302423 -1754.802563
90983    gdb_90984                CC1OC2C3CC2C13C       2.64529    1.852040    1.347810   1.4644   81.66 -0.2332  0.0870  0.3202  1027.7526  0.183316 -387.059070 -387.051206 -387.050262 -387.090826  32.165 -2018.720926 -2032.450823 -2044.305723 -1876.022242
90984    gdb_90985                CC1OC2C3CC2C13O       2.73358    1.874400    1.376360   1.3291   74.40 -0.2381  0.0635  0.3015   978.3542  0.159695 -422.984625 -422.976986 -422.976042 -423.016194  31.012 -1835.672785 -1847.766139 -1858.435047 -1705.971695
90985    gdb_90986                CC1OC2C3NC2C13C       2.66707    1.854440    1.344080   2.3284   77.88 -0.2309  0.0733  0.3042  1009.3890  0.171797 -403.090692 -403.082929 -403.081985 -403.122411  31.484 -1889.959844 -1902.863939 -1914.125843 -1753.615316
90986    gdb_90987                CC1OC2C3NC2C13O       2.75654    1.876310    1.372510   2.4127   70.55 -0.2292  0.0534  0.2827   960.1479  0.148321 -439.015315 -439.007791 -439.006847 -439.046844  30.267 -1706.326865 -1717.603202 -1727.679114 -1582.978049
90987    gdb_90988                CC1OC2C3OC2C13C       2.68928    1.859380    1.344460   1.6593   73.99 -0.2355  0.0734  0.3089   992.9674  0.158694 -422.968440 -422.960703 -422.959758 -423.000175  31.062 -1825.516552 -1837.548410 -1848.216690 -1695.919629
90988    gdb_90989                CC1OC2C3OC2C13O       2.79323    1.877900    1.372380   0.4003   66.76 -0.2438  0.0569  0.3007   943.8740  0.135372 -458.894284 -458.886938 -458.885994 -458.925700  29.576 -1642.649762 -1653.149243 -1662.632159 -1525.967601
90989    gdb_90990                OC1CC2C3CC2C13O       2.69327    1.881480    1.367190   2.2295   74.68 -0.2480  0.0660  0.3141   973.1316  0.160713 -422.988139 -422.980675 -422.979731 -423.019562  30.867 -1837.877852 -1850.081020 -1860.749928 -1708.085146
90990    gdb_90991                OC1CC2C3NC2C13O       2.71501    1.883300    1.364190   3.2071   70.70 -0.2225  0.0602  0.2827   954.5231  0.149336 -439.020540 -439.013151 -439.012207 -439.051976  30.172 -1709.605600 -1720.966650 -1731.042562 -1586.198425
90991    gdb_90992                OC1CC2C3OC2C13O       2.74021    1.877710    1.357640   4.1920   67.02 -0.2250  0.0565  0.2814   941.8225  0.136022 -458.893723 -458.886359 -458.885415 -458.925188  29.823 -1642.297730 -1652.785915 -1662.268831 -1525.646316
90992    gdb_90993                OC1CN2C3CC2C13O       2.73245    1.912420    1.383980   2.3899   71.24 -0.2256  0.0589  0.2845   948.2888  0.148774 -439.018857 -439.011469 -439.010524 -439.050234  30.211 -1708.549502 -1719.911180 -1729.986465 -1585.105304
90993    gdb_90994                CC1CC2C3CC1C2O3       3.44344    1.506030    1.380290   1.8383   79.92 -0.2353  0.0850  0.3203  1026.6681  0.186081 -387.084689 -387.077698 -387.076754 -387.115656  29.723 -2034.797079 -2049.074791 -2060.929691 -1891.603290
90994    gdb_90995                CC1CC2C3CC2C1C3       3.22316    1.486430    1.454020   0.0920   87.73 -0.2757  0.0895  0.3652  1055.6753  0.210377 -351.165089 -351.157942 -351.156998 -351.196126  30.921 -2221.582035 -2237.539589 -2250.580481 -2065.317234
90995    gdb_90996                CC1CC2C3CC2C1O3       3.35326    1.525930    1.481030   1.4994   80.66 -0.2310  0.0909  0.3219  1010.1226  0.185862 -387.087710 -387.080672 -387.079728 -387.118777  29.753 -2036.692784 -2050.941003 -2062.795903 -1893.561746
90996    gdb_90997                CC1OC2C3CC1C2O3       3.61359    1.561250    1.441270   1.3783   73.09 -0.2426  0.0809  0.3235   968.5776  0.161854 -423.009398 -423.002641 -423.001697 -423.040203  28.313 -1851.218066 -1863.864882 -1874.533790 -1721.037559
90997    gdb_90998                CC1OC2C3CC2C1C3       3.40022    1.527180    1.500740   1.3600   80.65 -0.2326  0.0951  0.3277  1003.4706  0.186200 -387.092112 -387.085165 -387.084220 -387.123019  29.577 -2039.455078 -2053.760401 -2065.614673 -1896.223639
90998    gdb_90999                CC1OC2C3CC2C1O3       3.54856    1.564000    1.522000   1.8003   73.67 -0.2263  0.0921  0.3184   960.4824  0.161735 -423.011342 -423.004563 -423.003619 -423.042184  28.328 -1852.437943 -1865.070955 -1875.739863 -1722.280654
90999    gdb_91000                OC1CC2C3CC1C2O3       3.47583    1.550910    1.411030   2.5872   72.85 -0.2388  0.0715  0.3103   965.7965  0.162561 -423.009433 -423.002686 -423.001742 -423.040252  28.490 -1851.240029 -1863.893120 -1874.562028 -1721.068307
91000    gdb_91001                OC1CC2C3CC2C1C3       3.26042    1.522500    1.493840   1.3496   80.67 -0.2586  0.0817  0.3402   995.9856  0.186744 -387.091530 -387.084641 -387.083697 -387.122359  29.721 -2039.089868 -2053.431586 -2065.286486 -1895.809483
91001    gdb_91002                OC1CC2C3CC2C1O3       3.39251    1.564980    1.522650   1.7825   73.57 -0.2371  0.0745  0.3117   950.4961  0.162268 -423.012946 -423.006156 -423.005211 -423.043822  28.550 -1853.444468 -1866.070576 -1876.738857 -1723.308514
91002    gdb_91003                CC1CC2C3CC2C3C1       3.91202    1.274190    1.125390   0.1907   89.50 -0.2790  0.0866  0.3656  1189.6637  0.209147 -351.131634 -351.124075 -351.123130 -351.163200  31.792 -2200.588722 -2216.287742 -2229.328006 -2044.655873
91003    gdb_91004                CC1CC2C3CC2C3O1       4.05939    1.345820    1.187790   1.2141   82.48 -0.2357  0.0932  0.3289  1116.3658  0.185102 -387.057356 -387.050058 -387.049113 -387.088735  30.389 -2017.645375 -2031.730442 -2043.584715 -1874.710120
91004    gdb_91005                CC1CC2C3OC2C3C1       4.01072    1.267470    1.115410   2.2203   81.41 -0.2282  0.0698  0.2980  1154.0885  0.184620 -387.043036 -387.035587 -387.034643 -387.074592  30.770 -2008.659447 -2022.649760 -2034.504660 -1865.835261
91005    gdb_91006                CC1CC2C3OC2C3O1       4.15848    1.340000    1.177350   2.2165   74.58 -0.2339  0.0691  0.3030  1081.2371  0.160475 -422.967199 -422.960011 -422.959067 -422.998573  29.347 -1824.737814 -1837.114174 -1847.783082 -1694.914359
91006    gdb_91007                CC1CN2C3CC2C3O1       4.15530    1.379780    1.214410   0.3775   79.31 -0.2110  0.0914  0.3024  1081.8133  0.172796 -403.083380 -403.076121 -403.075177 -403.114735  29.940 -1885.371498 -1898.591858 -1909.853762 -1748.798557
91007    gdb_91008                CC1OC2C3CC2C3O1       4.27248    1.413340    1.252660   1.2049   75.04 -0.2462  0.1016  0.3478  1046.3100  0.161046 -422.987120 -422.980100 -422.979156 -423.018246  28.935 -1837.238420 -1849.720202 -1860.389110 -1707.259344
91008    gdb_91009                CC1OC2C3NC2C3O1       4.33389    1.411310    1.247150   1.2251   71.41 -0.2416  0.0770  0.3186  1027.0895  0.149568 -439.019235 -439.012314 -439.011370 -439.050332  28.212 -1708.786701 -1720.441425 -1730.517337 -1585.166800
91009    gdb_91010                CC1OC2C3OC2C3O1       4.37717    1.409140    1.242500   1.2389   67.33 -0.2428  0.0633  0.3061  1011.1392  0.136406 -458.894878 -458.887978 -458.887034 -458.925988  27.840 -1643.022502 -1653.801852 -1663.284768 -1526.148324
91010    gdb_91011                OC1CC2C3CC2C3C1       3.99045    1.284040    1.132980   1.3258   82.16 -0.2569  0.0796  0.3364  1131.1306  0.185759 -387.055893 -387.048613 -387.047669 -387.087226  30.557 -2016.727330 -2030.823692 -2042.678592 -1873.763209
91011    gdb_91012                OC1CC2C3OC2C3C1       4.09190    1.277630    1.123210   2.0081   74.21 -0.2324  0.0665  0.2989  1095.3054  0.161180 -422.966960 -422.959795 -422.958851 -422.998279  29.530 -1824.587839 -1836.978632 -1847.647540 -1694.729872
91012    gdb_91013              CC12CC1C1CC(O)C21       2.60685    1.563270    1.319220   1.1870   81.95 -0.2236  0.0678  0.2914  1080.5657  0.182779 -387.036111 -387.027819 -387.026875 -387.068353  33.578 -2004.313947 -2017.775270 -2029.630170 -1861.920232
91013    gdb_91014              CC12CC1N1CC(O)C21       2.67629    1.586190    1.344120   1.3931   78.59 -0.2123  0.0562  0.2685  1051.7924  0.171154 -403.072221 -403.064060 -403.063116 -403.104390  32.615 -1878.369125 -1891.023472 -1902.285376 -1742.306976
91014    gdb_91015              CC12CN1C1CC(O)C21       2.70536    1.571420    1.344000   2.3914   78.05 -0.2146  0.0610  0.2756  1051.2670  0.171009 -403.075813 -403.067622 -403.066678 -403.107981  32.853 -1880.623138 -1893.258659 -1904.520563 -1744.560361
91015    gdb_91016              CC12NC1C1CC(O)C21       2.67090    1.629400    1.369880   3.2813   78.12 -0.2230  0.0674  0.2903  1034.9628  0.172086 -403.086030 -403.078238 -403.077293 -403.117811  31.980 -1887.034397 -1899.920294 -1911.181571 -1750.728775
91016    gdb_91017              CC12OC1C1CC(O)C21       2.68573    1.679310    1.386260   2.8004   74.11 -0.2419  0.0688  0.3107  1009.3194  0.159058 -422.971600 -422.963792 -422.962848 -423.003453  31.561 -1827.499481 -1839.486785 -1850.155693 -1697.976603
91017    gdb_91018              CC1CC2C3CC3(C)C12       2.53592    1.634660    1.186100   0.2184   89.33 -0.2420  0.0865  0.3285  1148.2148  0.206621 -351.122823 -351.114233 -351.113289 -351.155563  34.631 -2195.059740 -2210.111798 -2223.152690 -2039.863587
91018    gdb_91019              CC1CC2C3CC3(O)C12       2.59469    1.702040    1.230850   1.1831   82.07 -0.2427  0.0765  0.3192  1082.6666  0.182796 -387.048891 -387.040525 -387.039581 -387.081395  33.559 -2012.333512 -2025.748399 -2037.603299 -1870.104204
91019    gdb_91020              CC1CC2C3OC3(C)C12       2.58401    1.655590    1.195370   1.9654   81.53 -0.2425  0.0814  0.3239  1105.2923  0.182223 -387.049708 -387.041281 -387.040337 -387.082403  33.312 -2012.846187 -2026.222796 -2038.077696 -1870.736733
91020    gdb_91021              CC1CN2C3CC3(O)C12       2.61740    1.749300    1.245710   1.3995   78.58 -0.2079  0.0675  0.2754  1055.2071  0.171018 -403.078394 -403.070124 -403.069180 -403.110836  32.786 -1882.242738 -1894.828686 -1906.090590 -1746.351899
91021    gdb_91022              CC1OC2C3CC3(C)C12       2.63787    1.682570    1.226550   1.6891   82.07 -0.2362  0.0816  0.3178  1089.5295  0.182630 -387.050161 -387.041837 -387.040893 -387.082656  33.068 -2013.130448 -2026.571691 -2038.426591 -1870.895493
91022    gdb_91023              CC1OC2C3CC3(O)C12       2.70428    1.739930    1.268210   2.6955   74.84 -0.2360  0.0702  0.3061  1027.8700  0.158794 -422.975267 -422.967174 -422.966230 -423.007521  31.988 -1829.800556 -1841.609021 -1852.277929 -1700.529310
91023    gdb_91024              CC1OC2C3NC3(C)C12       2.66835    1.688320    1.231240   1.6501   78.27 -0.2437  0.0762  0.3199  1066.5304  0.171256 -403.094013 -403.085820 -403.084876 -403.126440  32.216 -1892.043801 -1904.678068 -1915.939972 -1756.143550
91024    gdb_91025              CC1OC2C3OC3(C)C12       2.70671    1.689530    1.235420   1.8172   74.24 -0.2462  0.0773  0.3235  1048.8312  0.158239 -422.974775 -422.966624 -422.965680 -423.007197  31.731 -1829.491822 -1841.263891 -1851.932799 -1700.325997
91025    gdb_91026              OC1CC2C3CC3(O)C12       2.62062    1.825800    1.287860   3.0148   74.73 -0.2203  0.0596  0.2799  1006.5251  0.159964 -422.980596 -422.972831 -422.971887 -423.012458  31.661 -1833.144552 -1845.158839 -1855.827747 -1703.627322
91026    gdb_91027              OC1CN2C3CC3(O)C12       2.63677    1.884570    1.305930   3.0954   71.20 -0.2018  0.0457  0.2475   978.8443  0.147974 -439.007656 -438.999942 -438.998998 -439.039511  31.006 -1701.520774 -1712.677884 -1722.753796 -1578.376525
91027    gdb_91028              CC12C(O)CC1C1CN21       2.13565    1.859600    1.593180   2.7233   78.02 -0.2175  0.0578  0.2753   991.5207  0.170863 -403.074305 -403.066128 -403.065184 -403.106259  33.017 -1879.676854 -1892.321160 -1903.583064 -1743.479791
91028    gdb_91029                CC12C3CC3C1CC2O       2.09995    1.831410    1.540280   1.2020   81.45 -0.2274  0.0709  0.2983  1023.2981  0.182531 -387.035835 -387.027542 -387.026598 -387.067892  33.799 -2004.140754 -2017.601450 -2029.456350 -1861.630950
91029    gdb_91030                CC12C3CC3N1CC2O       2.15394    1.897110    1.573040   1.3596   78.09 -0.2137  0.0605  0.2742   989.4621  0.170962 -403.074333 -403.066236 -403.065292 -403.106206  32.843 -1879.694424 -1892.388931 -1903.650835 -1743.446533
91030    gdb_91031                CC12C3CN3C1CC2O       2.13521    1.863190    1.546230   2.5158   77.66 -0.2165  0.0635  0.2800   999.0636  0.170865 -403.073168 -403.064987 -403.064043 -403.105165  32.977 -1878.963376 -1891.605173 -1902.867077 -1742.793296
91031    gdb_91032                CC12C3NC3C1CC2O       2.07508    1.934590    1.588630   3.1734   77.71 -0.2251  0.0681  0.2932   986.8123  0.171872 -403.083585 -403.075765 -403.074821 -403.115245  32.203 -1885.500138 -1898.368465 -1909.630369 -1749.118587
91032    gdb_91033                CC12C3OC3C1CC2O       2.08932    1.958740    1.604120   2.7640   73.65 -0.2423  0.0686  0.3109   966.1457  0.158915 -422.966737 -422.958919 -422.957975 -422.998457  31.700 -1824.447905 -1836.428934 -1847.097842 -1694.841568
91033    gdb_91034                CC1CC2C3CC3C12C       2.10827    1.738440    1.476660   0.2433   88.34 -0.2277  0.0843  0.3120  1085.3372  0.206178 -351.109563 -351.101009 -351.100065 -351.141849  35.017 -2186.738971 -2201.813619 -2214.854511 -2031.257928
91034    gdb_91035                CC1CC2C3CC3C12O       2.17018    1.732000    1.495010   1.1573   81.03 -0.2194  0.0756  0.2950  1040.6664  0.182533 -387.036012 -387.027743 -387.026799 -387.068071  33.851 -2004.251823 -2017.727579 -2029.582479 -1861.743274
91035    gdb_91036                CC1CC2C3NC3C12C       2.10342    1.809410    1.517050   1.6334   85.21 -0.2195  0.0783  0.2979  1051.8038  0.194665 -367.151795 -367.143378 -367.142434 -367.183993  34.213 -2064.635759 -2078.907197 -2091.355093 -1915.476870
91036    gdb_91037                CC1CC2C3NC3C12O       2.15467    1.811050    1.531350   1.6373   77.84 -0.2230  0.0683  0.2912  1007.7851  0.170853 -403.076803 -403.068568 -403.067623 -403.108894  33.210 -1881.244372 -1893.852282 -1905.113559 -1745.133277
91037    gdb_91038                CC1CC2C3OC3C12C       2.10514    1.850410    1.543050   1.7327   81.09 -0.2480  0.0759  0.3240  1026.4487  0.181821 -387.037354 -387.028980 -387.028036 -387.069596  33.519 -2005.093940 -2018.503808 -2030.358708 -1862.700226
91038    gdb_91039                CC1CC2C3OC3C12O       2.15678    1.851300    1.557600   0.9856   73.77 -0.2450  0.0668  0.3118   982.4769  0.158084 -422.961651 -422.953498 -422.952554 -422.993732  32.451 -1821.256394 -1833.027208 -1843.696116 -1691.876588
91039    gdb_91040                CC1CC2N3CC3C12C       2.14158    1.769460    1.482240   1.7173   84.57 -0.2175  0.0763  0.2938  1060.6737  0.194577 -367.147263 -367.138815 -367.137870 -367.179515  34.163 -2061.791889 -2076.043873 -2088.491142 -1912.666885
91040    gdb_91041                CC1CC2N3CC3C12O       2.19555    1.770490    1.496320   2.5645   77.36 -0.2202  0.0639  0.2841  1016.8556  0.170752 -403.071679 -403.063428 -403.062483 -403.103792  33.142 -1878.029015 -1890.626886 -1901.888163 -1741.931726
91041    gdb_91042                CC1OC2C3CC3C12C       2.16456    1.839860    1.494470   1.7788   81.29 -0.2394  0.0708  0.3102  1034.4311  0.182308 -387.037959 -387.029660 -387.028716 -387.070111  33.373 -2005.473583 -2018.930514 -2030.785414 -1863.023393
91042    gdb_91043                CC1OC2C3CC3C12O       2.22823    1.834230    1.512340   0.7648   74.19 -0.2320  0.0612  0.2933   989.5966  0.158642 -422.962777 -422.954799 -422.953854 -422.994651  32.152 -1821.962969 -1833.843597 -1844.511877 -1692.453269
91043    gdb_91044                CC1OC2C3CN3C12C       2.20700    1.864760    1.541750   0.6603   77.91 -0.2270  0.0570  0.2840  1002.8615  0.170445 -403.074835 -403.066618 -403.065674 -403.106956  32.665 -1880.009434 -1892.628640 -1903.890544 -1743.917164
91044    gdb_91045                CC1OC2C3NC3C12C       2.13531    1.894400    1.536720   2.9825   78.23 -0.2268  0.0670  0.2937  1007.1242  0.170530 -403.074064 -403.065864 -403.064920 -403.106152  32.681 -1879.525624 -1892.155498 -1903.417402 -1743.412647
91045    gdb_91046                CC1OC2C3NC3C12O       2.19354    1.891810    1.559100   1.7842   71.05 -0.2287  0.0570  0.2857   961.2646  0.146839 -438.998612 -438.990727 -438.989783 -439.030415  31.483 -1695.845583 -1706.895389 -1716.971301 -1572.668703
91046    gdb_91047                CC1OC2C3OC3C12C       2.13653    1.938140    1.563100   2.8196   74.11 -0.2441  0.0557  0.2999   982.2478  0.157752 -422.958931 -422.950800 -422.949856 -422.991025  31.934 -1819.549569 -1831.334188 -1842.003096 -1690.177921
91047    gdb_91048                CC1OC2C3OC3C12O       2.19577    1.935510    1.586580   2.1322   67.00 -0.2450  0.0505  0.2955   936.3021  0.134106 -458.882592 -458.874799 -458.873855 -458.914363  30.701 -1635.312927 -1645.531911 -1655.014827 -1518.853532
91048    gdb_91049                OC1CC2C3CC3C12O       2.15843    1.822210    1.556650   2.4466   74.14 -0.2215  0.0642  0.2857   979.6364  0.158844 -422.960721 -422.952715 -422.951770 -422.992547  32.638 -1820.672810 -1832.535868 -1843.204149 -1691.132990
91049    gdb_91050                OC1CC2C3NC3C12O       2.12135    1.941470    1.606000   2.6059   70.24 -0.2240  0.0589  0.2829   941.5320  0.148129 -439.007713 -439.000122 -438.999178 -439.039185  31.158 -1701.556542 -1712.790836 -1722.866748 -1578.171957
91050    gdb_91051                OC1CC2C3OC3C12O       2.13684    1.965280    1.622400   1.6172   66.23 -0.2376  0.0619  0.2995   920.7894  0.135218 -458.890316 -458.882748 -458.881803 -458.921835  30.594 -1640.159806 -1650.519980 -1660.002268 -1523.542279
91051    gdb_91052                OC1CC2N3CC3C12O       2.19323    1.855760    1.563510   3.5096   70.47 -0.2152  0.0563  0.2715   955.2036  0.147106 -438.996994 -438.989087 -438.988142 -439.028767  31.843 -1694.830273 -1705.866274 -1715.941558 -1571.634569
91052    gdb_91053               CC1CC2C3CC3C2=C1       3.88052    1.213660    1.123840   0.4231   89.41 -0.2198  0.0200  0.2398  1187.3465  0.184172 -349.916124 -349.908421 -349.907477 -349.947997  31.676 -2065.696877 -2079.528430 -2091.383331 -1923.327635
91053    gdb_91054               CC1CC2C3CN3C2=N1       3.92958    1.308420    1.196280   3.1711   80.01 -0.2349  0.0002  0.2351  1100.6165  0.160953 -382.015347 -382.007888 -382.006944 -382.047050  29.945 -1830.751860 -1842.958165 -1853.627073 -1701.030689
91054    gdb_91055               CC1CC2C3NC3C2=C1       3.91772    1.227000    1.137220   1.4464   86.06 -0.2227  0.0128  0.2355  1160.8088  0.172559 -365.950537 -365.942921 -365.941976 -365.982399  30.969 -1938.687173 -1951.684139 -1962.945416 -1802.688402
91055    gdb_91056               CC1CC2C3OC3C2=C1       3.94914    1.236790    1.144120   1.5194   81.69 -0.2355  0.0029  0.2384  1136.8586  0.159865 -385.833778 -385.826262 -385.825318 -385.865603  30.186 -1877.690788 -1889.861953 -1900.530861 -1748.406364
91056    gdb_91057               CC1OC2C3CC3C2=C1       3.77986    1.319500    1.244290   1.3633   82.00 -0.2273  0.0043  0.2316  1089.3889  0.159923 -385.836879 -385.829349 -385.828405 -385.868733  30.207 -1879.636694 -1891.799073 -1902.467981 -1750.370467
91057    gdb_91058               CC1OC2C3NC3C2=C1       3.72526    1.346390    1.277370   2.0634   78.72 -0.2263 -0.0022  0.2242  1058.2917  0.148201 -401.868495 -401.861050 -401.860106 -401.900428  29.497 -1750.871847 -1762.198384 -1772.274296 -1628.032567
91058    gdb_91059               CC1OC2C3OC3C2=C1       3.76837    1.355780    1.282180   1.8905   74.47 -0.2380 -0.0117  0.2263  1036.8389  0.135486 -421.750803 -421.743455 -421.742510 -421.782703  28.723 -1689.289996 -1699.788849 -1709.271138 -1573.167573
91059    gdb_91060               OC1CC2C3CC3C2=C1       3.94166    1.218220    1.128590   2.1482   81.85 -0.2294  0.0092  0.2386  1131.6028  0.160861 -385.841201 -385.833828 -385.832884 -385.872832  30.338 -1882.348787 -1894.609686 -1905.278594 -1752.942626
91060    gdb_91061               OC1CC2C3NC3C2=C1       3.95593    1.237070    1.148330   2.9332   78.43 -0.2306  0.0029  0.2335  1102.0536  0.149317 -401.876024 -401.868764 -401.867820 -401.907641  29.568 -1755.596362 -1767.038989 -1777.114901 -1632.558790
91061    gdb_91062               OC1CC2C3OC3C2=C1       4.00519    1.244290    1.151840   1.8212   74.18 -0.2450 -0.0069  0.2381  1079.9874  0.136602 -421.758889 -421.751729 -421.750785 -421.790450  28.789 -1694.364034 -1704.980859 -1714.463775 -1578.028885
91062    gdb_91063               OC1CC2N3CC3C2=C1       3.99274    1.251190    1.162920   2.1200   77.97 -0.2323  0.0025  0.2348  1091.6375  0.148650 -401.872391 -401.864948 -401.864004 -401.904162  29.841 -1753.316622 -1764.644414 -1774.720326 -1630.375686
91063    gdb_91064              CC1CC2C(O1)C1CN21       3.67853    1.354420    1.255280   1.0295   77.25 -0.2345  0.0722  0.3067  1082.3739  0.172866 -403.106089 -403.098505 -403.097561 -403.138119  30.387 -1899.621600 -1912.638019 -1923.899923 -1763.472227
91064    gdb_91065                CC1CC2C3CC3C2C1       3.40281    1.240940    1.168970   0.3057   87.86 -0.2397  0.0784  0.3181  1194.7968  0.208593 -351.142317 -351.134493 -351.133549 -351.174278  32.713 -2207.292400 -2222.825131 -2235.866023 -2051.607418
91065    gdb_91066                CC1CC2C3CC3C2O1       3.36975    1.353760    1.285620   1.3510   81.03 -0.2382  0.0812  0.3194  1100.5069  0.184548 -387.071022 -387.063402 -387.062458 -387.102943  31.144 -2026.220913 -2040.103923 -2051.958823 -1883.625768
91066    gdb_91067                CC1CC2C3NC3C2O1       3.33338    1.387460    1.331100   2.2095   77.84 -0.2261  0.0762  0.3023  1065.9120  0.172919 -403.107805 -403.100254 -403.099310 -403.139947  30.405 -1900.698406 -1913.735533 -1924.997437 -1764.619314
91067    gdb_91068                CC1CC2C3OC3C2C1       3.47817    1.282480    1.203310   1.7426   80.84 -0.2488  0.0838  0.3326  1136.7171  0.184256 -387.068089 -387.060414 -387.059470 -387.100068  31.232 -2024.380430 -2038.228926 -2050.083826 -1881.821680
91068    gdb_91069                CC1CC2C3OC3C2O1       2.90158    1.574540    1.544380   2.1958   73.49 -0.2360  0.0749  0.3109   977.3682  0.160248 -422.991272 -422.983786 -422.982842 -423.023378  29.633 -1839.843838 -1852.033200 -1862.702108 -1710.479720
91069    gdb_91070                CC1OC2C3CC3C2O1       3.46281    1.431460    1.381380   1.0680   74.02 -0.2537  0.0843  0.3380  1026.1139  0.160342 -423.001879 -422.994442 -422.993498 -423.033734  29.655 -1846.499826 -1858.719936 -1869.388844 -1716.978203
91070    gdb_91071                CC1OC2C3NC3C2O1       3.12670    1.554410    1.545190   2.4959   70.85 -0.2329  0.0734  0.3063   960.3864  0.148571 -439.034966 -439.027583 -439.026639 -439.067179  28.959 -1718.658045 -1730.022860 -1740.098772 -1595.738444
91071    gdb_91072                CC1OC2C3OC3C2O1       3.07635    1.622100    1.596950   2.1479   66.87 -0.2429  0.0625  0.3055   925.2679  0.135836 -458.918216 -458.910947 -458.910003 -458.950201  28.178 -1657.667307 -1668.215106 -1677.698022 -1541.342199
91072    gdb_91073                OC1CC2C3CC3C2C1       2.68924    1.543600    1.487190   1.4596   80.34 -0.2367  0.0695  0.3062  1023.9025  0.185290 -387.065671 -387.058095 -387.057151 -387.097466  31.347 -2022.863113 -2036.773732 -2048.628632 -1880.188901
91073    gdb_91074                OC1CC2C3CN3C2C1       2.76364    1.556470    1.504460   2.1347   76.61 -0.2213  0.0628  0.2842   996.7333  0.173615 -403.104006 -403.096572 -403.095628 -403.135631  30.523 -1898.314499 -1911.425044 -1922.686948 -1761.910985
91074    gdb_91075                OC1CC2C3NC3C2C1       2.65662    1.681490    1.582170   3.7391   77.11 -0.2288  0.0638  0.2926   966.1480  0.174434 -403.114927 -403.107907 -403.106963 -403.146050  29.656 -1905.167525 -1918.537859 -1929.799763 -1768.449001
91075    gdb_91076                OC1CC2C3OC3C2C1       3.55055    1.292840    1.210030   2.7634   73.69 -0.2510  0.0720  0.3231  1080.9524  0.160739 -422.991482 -422.984066 -422.983121 -423.023241  30.028 -1839.975615 -1852.208903 -1862.877183 -1710.393751
91076    gdb_91077               CC1CC2C3CC3C=C12       3.34620    1.375990    1.203390   0.4244   88.41 -0.2164  0.0210  0.2374  1127.8426  0.184411 -349.928917 -349.921243 -349.920299 -349.960717  31.603 -2073.724600 -2087.574351 -2099.429251 -1931.309550
91077    gdb_91078               CC1CC2C3NC3C=C12       3.39262    1.402440    1.223630   1.0120   84.96 -0.2228  0.0147  0.2376  1097.3106  0.173125 -365.968713 -365.961185 -365.960241 -366.000436  30.710 -1950.092777 -1963.144964 -1974.406868 -1814.006782
91078    gdb_91079               CC1CC2C3OC3C=C12       3.43185    1.415090    1.230800   1.6332   80.82 -0.2351  0.0014  0.2366  1074.3764  0.160355 -385.853039 -385.845595 -385.844651 -385.884745  29.962 -1889.777239 -1901.993584 -1912.662492 -1760.418141
91079    gdb_91080               CC1OC2C3CC3C=C12       3.34885    1.461090    1.302960   1.3123   80.92 -0.2304  0.0023  0.2326  1047.8651  0.160464 -385.846406 -385.838945 -385.838001 -385.878089  30.050 -1885.614972 -1897.820649 -1908.489557 -1756.241441
91080    gdb_91081               CC1OC2C3NC3C=C12       3.34696    1.490780    1.324580   2.0875   77.48 -0.2346 -0.0038  0.2308  1020.7652  0.148975 -401.881985 -401.874658 -401.873714 -401.913631  29.205 -1759.336943 -1770.737527 -1780.813439 -1636.317569
91081    gdb_91082               CC1OC2C3OC3C=C12       3.38136    1.505220    1.332290   2.2697   73.42 -0.2485 -0.0177  0.2308   999.0796  0.136188 -421.764696 -421.757447 -421.756503 -421.796351  28.450 -1698.007979 -1708.568955 -1718.051871 -1581.731816
91082    gdb_91083               OC1CC2C3CC3C=C12       3.42089    1.394620    1.215600   1.4599   81.61 -0.2179  0.0155  0.2334  1072.7808  0.160830 -385.851726 -385.844288 -385.843344 -385.883367  30.402 -1888.953320 -1901.173430 -1911.842338 -1759.553434
91083    gdb_91084               OC1CC2C3NC3C=C12       3.44826    1.420730    1.239700   2.4302   77.39 -0.2305  0.0037  0.2342  1039.3586  0.149953 -401.894440 -401.887332 -401.886388 -401.925803  29.203 -1767.152568 -1778.690576 -1788.766488 -1643.955608
91084    gdb_91085               OC1CC2C3OC3C=C12       3.49694    1.431010    1.244860   1.3713   73.37 -0.2425 -0.0094  0.2331  1017.6396  0.137171 -421.778354 -421.771333 -421.770389 -421.809678  28.458 -1706.578496 -1717.282545 -1726.765461 -1590.094628
91085    gdb_91086               OC1CC2N3CC3C=C12       3.52026    1.425400    1.243890   1.9213   78.00 -0.2243  0.0045  0.2288  1036.1322  0.148959 -401.885480 -401.878180 -401.877235 -401.917008  29.561 -1761.530087 -1772.947613 -1783.022898 -1638.436667
91086    gdb_91087               OC1CN2C3CC3N=C12       3.54764    1.480260    1.279540   2.5032   72.17 -0.2227  0.0054  0.2281  1002.9252  0.137840 -417.961433 -417.954224 -417.953280 -417.993010  28.542 -1660.587107 -1671.172556 -1680.655472 -1543.901808
91087    gdb_91088                CC1CC2C3CC3CC12       2.62702    1.523070    1.378650   0.2752   87.25 -0.2544  0.0710  0.3254  1095.0709  0.208686 -351.145469 -351.137597 -351.136653 -351.177489  32.739 -2209.270309 -2224.772919 -2237.813811 -2053.622349
91088    gdb_91089                CC1CC2C3CC3OC12       2.80528    1.574620    1.407070   1.3717   80.56 -0.2290  0.0744  0.3034  1041.9686  0.184215 -387.068517 -387.060765 -387.059821 -387.100815  31.364 -2024.649003 -2038.449181 -2050.304081 -1882.290429
91089    gdb_91090                CC1CC2C3OC3CC12       2.58913    1.672210    1.515720   1.7695   80.29 -0.2556  0.0782  0.3338  1009.2862  0.184735 -387.078023 -387.070468 -387.069523 -387.109701  31.000 -2030.614104 -2044.537901 -2056.392174 -1887.866474
91090    gdb_91091                CC1OC2C3CC3CC12       2.76893    1.564260    1.438120   1.7062   80.46 -0.2417  0.0741  0.3158  1036.8896  0.184940 -387.076181 -387.068603 -387.067659 -387.107986  31.023 -2029.458232 -2043.367597 -2055.222497 -1886.790296
91091    gdb_91092                CC1OC2C3CC3OC12       2.90254    1.637400    1.498480   1.1249   73.75 -0.2388  0.0746  0.3135   976.8850  0.160398 -422.997518 -422.990121 -422.989177 -423.029224  29.673 -1843.763259 -1856.008470 -1866.677378 -1714.148138
91092    gdb_91093                CC1OC2C3CN3CC12       2.89319    1.559000    1.433220   1.4808   77.06 -0.2285  0.0682  0.2967  1016.2417  0.173032 -403.110956 -403.103452 -403.102508 -403.142840  30.177 -1902.675686 -1915.742306 -1927.004210 -1766.434697
91093    gdb_91094                CC1OC2C3NC3CC12       2.68428    1.650960    1.532190   2.6592   77.23 -0.2336  0.0668  0.3004   990.2578  0.173457 -403.117420 -403.110015 -403.109071 -403.148957  30.206 -1906.731905 -1919.860648 -1931.122552 -1770.273170
91094    gdb_91095                CC1OC2C3OC3CC12       2.69927    1.694830    1.567490   2.8969   73.32 -0.2425  0.0664  0.3089   961.1773  0.160689 -423.002359 -422.995040 -422.994096 -423.033862  29.421 -1846.801030 -1859.095186 -1869.764094 -1717.058524
91095    gdb_91096                OC1CC2C1CC1CN21       3.28802    1.411400    1.220680   1.5751   77.28 -0.2230  0.0694  0.2925  1073.8528  0.173058 -403.111343 -403.103846 -403.102901 -403.142966  30.771 -1902.918532 -1915.989545 -1927.250821 -1766.513764
91096    gdb_91097                OC1CC2C3CC3CC12       2.58352    1.649460    1.507330   1.3344   80.38 -0.2520  0.0660  0.3180  1007.8946  0.185422 -387.073955 -387.066443 -387.065499 -387.105501  31.327 -2028.061397 -2042.012177 -2053.867077 -1885.230936
91097    gdb_91098                OC1CC2C3CC3OC12       2.67116    1.715740    1.565020   2.4033   73.45 -0.2255  0.0619  0.2874   954.1131  0.160818 -422.990865 -422.983531 -422.982587 -423.022335  30.014 -1839.588442 -1851.873185 -1862.542093 -1709.825228
91098    gdb_91099                OC1CC2C3CN3CC12       2.66524    1.666740    1.513400   2.9407   76.86 -0.2177  0.0601  0.2778   981.9330  0.173668 -403.110413 -403.103011 -403.102067 -403.141924  30.444 -1902.334949 -1915.465575 -1926.727479 -1765.859899
91099    gdb_91100                OC1CC2C3OC3CC12       2.59455    1.789030    1.645580   3.0423   73.09 -0.2446  0.0736  0.3182   929.5534  0.161866 -423.010463 -423.003540 -423.002596 -423.041443  28.994 -1851.886363 -1864.429013 -1875.097921 -1721.815670
91100    gdb_91101               CC1CC2C3CC=C1C23       3.07554    1.654450    1.322340   0.5250   87.54 -0.2195  0.0006  0.2201  1043.9893  0.185276 -349.923892 -349.916595 -349.915651 -349.955071  30.723 -2070.571367 -2084.657689 -2096.512589 -1927.766634
91101    gdb_91102               CC1OC2C3CC=C1C23       3.15156    1.743660    1.385270   0.8886   80.36 -0.2185 -0.0178  0.2008   982.7583  0.160869 -385.838335 -385.831205 -385.830261 -385.869459  29.404 -1880.550347 -1892.963730 -1903.632638 -1750.826039
91102    gdb_91103               OC1CC2C3CC=C1C23       3.10824    1.699760    1.350210   1.7012   80.47 -0.2203 -0.0012  0.2191   985.2867  0.161611 -385.847350 -385.840248 -385.839304 -385.878420  29.559 -1886.207340 -1898.638294 -1909.307202 -1756.449147
91103    gdb_91104               OC1CC2C3CN=C1N23       3.20820    1.814610    1.407840   2.7532   71.58 -0.2483 -0.0273  0.2210   922.1821  0.139213 -417.960505 -417.953928 -417.952984 -417.991180  27.117 -1660.004778 -1670.986814 -1680.469730 -1542.753467
91104    gdb_91105               OC1CC2C3N2CC=C13       3.23881    1.701940    1.376450   2.1686   76.62 -0.2230 -0.0132  0.2098   955.6221  0.149564 -401.878834 -401.871820 -401.870876 -401.909853  28.864 -1757.359662 -1768.956656 -1779.032568 -1633.946840
91105    gdb_91106               OC1CN2C3CC=C1C23       3.16922    1.741180    1.390400   0.8044   76.67 -0.2230 -0.0144  0.2086   950.6950  0.149518 -401.877772 -401.870723 -401.869778 -401.908829  28.902 -1756.693248 -1768.268279 -1778.343563 -1633.304271
91106    gdb_91107                CC1CC2C3CCC1C23       2.61573    1.720770    1.396550   0.2016   86.86 -0.2563  0.0753  0.3316  1056.7162  0.210081 -351.174553 -351.167062 -351.166118 -351.206122  31.697 -2227.520781 -2243.262471 -2256.303363 -2071.589814
91107    gdb_91108                CC1CC2C3COC1C23       2.74581    1.789860    1.443580   1.5871   80.10 -0.2385  0.0767  0.3152   999.8340  0.185781 -387.099520 -387.092150 -387.091206 -387.131110  30.253 -2044.103665 -2058.143551 -2069.998451 -1901.300814
91108    gdb_91109                CC1CC2C3OCC1C23       2.74409    1.759690    1.441840   1.5733   79.96 -0.2291  0.0773  0.3064  1002.9486  0.185928 -387.093968 -387.086726 -387.085782 -387.125331  30.164 -2040.619735 -2054.739942 -2066.594842 -1897.674440
91109    gdb_91110                CC1CN2C3COC1C23       2.83438    1.810510    1.474440   0.2708   76.72 -0.2308  0.0830  0.3138   970.3595  0.173943 -403.135484 -403.128261 -403.127317 -403.166923  29.392 -1918.067227 -1931.310177 -1942.572081 -1781.546997
91110    gdb_91111                CC1OC2C3CCC1C23       2.67917    1.827310    1.489850   1.3925   80.10 -0.2287  0.0804  0.3091   988.3755  0.185607 -387.098551 -387.091242 -387.090298 -387.129985  30.357 -2043.495609 -2057.573773 -2069.428673 -1900.594867
91111    gdb_91112                CC1OC2C3COC1C23       2.78862    1.909340    1.537000   1.5925   73.20 -0.2355  0.0804  0.3159   933.7506  0.161461 -423.021426 -423.014305 -423.013361 -423.052761  28.823 -1858.765744 -1871.184147 -1881.853055 -1728.917817
91112    gdb_91113                CC1OC2C3OCC1C23       2.77865    1.874650    1.518850   2.4097   73.25 -0.2213  0.0780  0.2992   942.0498  0.161450 -423.012053 -423.004983 -423.004039 -423.043446  28.751 -1852.884102 -1865.334508 -1876.003416 -1723.072571
91113    gdb_91114                OC1CC2C3C1CCN23       2.96573    1.679650    1.427410   2.0285   76.47 -0.2213  0.0750  0.2963   981.7041  0.174475 -403.138558 -403.131402 -403.130457 -403.169996  29.597 -1919.996190 -1933.281183 -1944.542459 -1783.475332
91114    gdb_91115                OC1CC2C3CCC1C23       2.65895    1.767220    1.429160   1.2934   79.76 -0.2521  0.0703  0.3224   998.6171  0.186562 -387.100785 -387.093499 -387.092555 -387.132206  30.524 -2044.897464 -2058.990061 -2070.844961 -1901.988564
91115    gdb_91116                OC1CC2C3CCC1N23       2.72003    1.804150    1.450020   1.8985   76.11 -0.2232  0.0657  0.2888   971.2928  0.174842 -403.142816 -403.135623 -403.134679 -403.174239  29.680 -1922.668123 -1935.929898 -1947.191802 -1786.137853
91116    gdb_91117                OC1CC2C3COC1C23       2.79984    1.812010    1.459920   2.7864   73.13 -0.2369  0.0677  0.3047   950.8741  0.162102 -423.020205 -423.013022 -423.012078 -423.051764  29.093 -1857.999556 -1870.379053 -1881.047961 -1728.292190
91117    gdb_91118                OC1CC2C3OCC1C23       2.78848    1.811420    1.479160   2.1381   72.82 -0.2294  0.0678  0.2972   944.1233  0.162337 -423.020227 -423.013182 -423.012238 -423.051429  29.015 -1858.013361 -1870.479455 -1881.148363 -1728.081975
91118    gdb_91119                OC1CN2C3CCC1C23       2.72293    1.798080    1.462240   0.7699   76.33 -0.2196  0.0664  0.2860   968.0212  0.174679 -403.137396 -403.130211 -403.129267 -403.168793  29.693 -1919.267024 -1932.533820 -1943.795724 -1782.720439
91119    gdb_91120                OC1CN2C3COC1C23       2.88699    1.834770    1.491090   1.2403   69.76 -0.2306  0.0637  0.2943   921.6707  0.150177 -439.054834 -439.047773 -439.046829 -439.086251  28.288 -1731.125394 -1742.692267 -1752.768179 -1607.706296
91120    gdb_91121                CC1CC2C3CCC2C13       3.50992    1.368750    1.280920   0.0626   88.52 -0.2726  0.0927  0.3653  1123.5488  0.209840 -351.168366 -351.160936 -351.159992 -351.199761  31.343 -2223.638382 -2239.418351 -2252.459243 -2067.598229
91121    gdb_91122                CC1CC2C3COC2C13       3.63550    1.391870    1.296090   1.7106   81.09 -0.2279  0.0872  0.3151  1075.0566  0.185714 -387.084748 -387.077550 -387.076606 -387.116016  29.927 -2034.834102 -2048.981920 -2060.836820 -1891.829193
91122    gdb_91123                CC1OC2C3CCC2C13       3.75379    1.390040    1.312310   1.5259   81.32 -0.2273  0.0935  0.3208  1072.6461  0.185730 -387.089414 -387.082216 -387.081272 -387.120614  30.006 -2037.762059 -2051.909877 -2063.764777 -1894.714480
91123    gdb_91124                CC1OC2C3COC2C13       3.88675    1.414610    1.330980   1.4993   74.03 -0.2190  0.0874  0.3065  1023.6548  0.161400 -423.004209 -422.997224 -422.996280 -423.035304  28.641 -1847.961922 -1860.465666 -1871.134574 -1717.963392
91124    gdb_91125                OC1CC2C3CCC2C13       3.55679    1.406440    1.306350   1.2838   81.40 -0.2564  0.0830  0.3393  1061.5975  0.186361 -387.093460 -387.086299 -387.085355 -387.124652  30.089 -2040.300960 -2054.471996 -2066.326896 -1897.248361
91125    gdb_91126                OC1CC2C3COC2C13       3.68486    1.432290    1.324140   2.8174   74.04 -0.2303  0.0753  0.3055  1012.9308  0.162222 -423.009509 -423.002591 -423.001647 -423.040568  28.648 -1851.287719 -1863.833507 -1874.502415 -1721.266600
91126    gdb_91127                CC1CC2C3CCC3C12       2.73676    1.505920    1.330120   0.1310   88.13 -0.2429  0.0756  0.3185  1108.6835  0.207846 -351.105552 -351.097560 -351.096616 -351.137688  32.879 -2184.222032 -2199.649341 -2212.690233 -2028.646863
91127    gdb_91128                CC1CC2C3COC3C12       2.72221    1.667720    1.429750   1.6774   80.97 -0.2396  0.0624  0.3020  1024.3266  0.184303 -387.033064 -387.025489 -387.024545 -387.064839  30.890 -2002.401927 -2016.313174 -2028.168074 -1859.715165
91128    gdb_91129                CC1CC2C3OCC3C12       2.75836    1.566900    1.382440   1.7194   80.84 -0.2389  0.0695  0.3085  1049.4173  0.184228 -387.030683 -387.022990 -387.022046 -387.062739  30.995 -2000.907828 -2014.745029 -2026.599929 -1858.397396
91129    gdb_91130                CC1CC2C3OCC3N12       2.82610    1.638100    1.427020   0.7921   77.75 -0.2068  0.0596  0.2664  1008.1171  0.172389 -403.066418 -403.058823 -403.057879 -403.098467  30.225 -1874.727691 -1887.737207 -1898.999111 -1738.590241
91130    gdb_91131                CC1CN2C3COC3C12       2.77493    1.710330    1.462500   0.3052   77.60 -0.2109  0.0510  0.2619   992.9276  0.172698 -403.068432 -403.060978 -403.060033 -403.100182  29.935 -1875.991494 -1889.089489 -1900.350766 -1739.666419
91131    gdb_91132                CC1OC2C3CCC3C12       2.61367    1.682480    1.454950   1.5654   80.91 -0.2372  0.0736  0.3108  1023.2013  0.184182 -387.034049 -387.026380 -387.025436 -387.066082  31.077 -2003.020023 -2016.872284 -2028.727184 -1860.495159
91132    gdb_91133                CC1OC2C3CCN3C12       2.67674    1.730750    1.488450   0.6252   77.69 -0.2056  0.0605  0.2661   989.9780  0.172430 -403.068901 -403.061346 -403.060402 -403.100888  30.199 -1876.285795 -1889.320412 -1900.582316 -1740.109440
91133    gdb_91134                CC1OC2C3COC3C12       2.72264    1.790260    1.524950   1.9280   73.84 -0.2361  0.0575  0.2936   955.7784  0.160402 -422.961359 -422.954055 -422.953111 -422.992903  29.271 -1821.073161 -1833.376730 -1844.045638 -1691.356383
91134    gdb_91135                CC1OC2C3OCC3C12       2.66037    1.782680    1.519080   2.9842   73.81 -0.2335  0.0526  0.2861   961.0497  0.160291 -422.951124 -422.943733 -422.942789 -422.983037  29.284 -1814.650606 -1826.899582 -1837.568490 -1685.165379
91135    gdb_91136                OC1CC2C3CCC3C12       2.69807    1.620720    1.405000   1.3365   80.80 -0.2404  0.0669  0.3073  1029.3367  0.184605 -387.033983 -387.026414 -387.025470 -387.065632  31.425 -2002.978608 -2016.893620 -2028.748520 -1860.212780
91136    gdb_91137                OC1CC2C3COC3C12       2.68124    1.810050    1.516170   3.1732   73.14 -0.2441  0.0502  0.2943   945.7873  0.161662 -422.964968 -422.958060 -422.957116 -422.996107  28.806 -1823.337841 -1835.889904 -1846.558812 -1693.366922
91137    gdb_91138                OC1CC2C3OCC3C12       2.67223    1.703170    1.471690   1.2467   73.15 -0.2411  0.0597  0.3009   970.0412  0.160578 -422.958090 -422.950519 -422.949575 -422.990636  29.797 -1819.021834 -1831.157858 -1841.826766 -1689.933820
91138    gdb_91139                OC1CN2C3CCC3C12       2.74127    1.672400    1.443560   1.3685   77.50 -0.2038  0.0566  0.2604   995.4654  0.173014 -403.069222 -403.061767 -403.060823 -403.100843  30.490 -1876.487226 -1889.584594 -1900.846498 -1740.081202
91139    gdb_91140                OC1CN2C3COC3C12       2.73784    1.858120    1.551380   2.2161   69.89 -0.2210  0.0377  0.2587   915.0762  0.149984 -438.998760 -438.991996 -438.991052 -439.029801  27.859 -1695.938454 -1707.691697 -1717.767609 -1572.283413
91140    gdb_91141               CC1=CC2CC(O)C2C1       2.78111    1.383090    1.223690   1.5584   84.13 -0.2315  0.0232  0.2546  1141.0171  0.183759 -387.098912 -387.090580 -387.089636 -387.131625  33.154 -2043.722139 -2057.158362 -2069.013262 -1901.623981
91141    gdb_91142               CC1=NC2CC(O)C2O1       3.00798    1.453430    1.194950   1.1241   71.88 -0.2485  0.0159  0.2644  1080.6972  0.148259 -439.096821 -439.088757 -439.087813 -439.129678  30.760 -1757.472614 -1768.410096 -1778.486008 -1634.957129
91142    gdb_91143               CC1CC2C=C(C)CC12       2.70636    1.334490    1.159710   0.2648   91.10 -0.2223  0.0330  0.2554  1217.6545  0.206962 -351.171624 -351.162877 -351.161933 -351.204840  34.633 -2225.682807 -2240.636346 -2253.677238 -2070.785348
91143    gdb_91144               CC1CC2N=C(C)OC12       2.88577    1.442640    1.196310   1.2990   79.09 -0.2351  0.0275  0.2627  1129.1745  0.171638 -403.172120 -403.163642 -403.162698 -403.205515  32.136 -1941.056647 -1953.512073 -1964.773977 -1805.763824
91144    gdb_91145               CC1CC2N=C(N)OC12       2.90886    1.474980    1.216290   1.4886   75.62 -0.2177  0.0572  0.2749  1088.1566  0.161361 -419.228387 -419.220285 -419.219341 -419.261226  31.624 -1827.760525 -1839.562714 -1850.231622 -1698.496181
91145    gdb_91146               CC1OC2C=C(C)CC12       2.86474    1.331270    1.173970   2.0819   83.65 -0.2321  0.0179  0.2500  1174.5669  0.183078 -387.099363 -387.090856 -387.089912 -387.132404  33.074 -2044.005146 -2057.331555 -2069.186455 -1902.112811
91146    gdb_91147               NC1=NC2CC(O)C2O1       3.04342    1.478950    1.210040   2.2861   68.37 -0.2285  0.0468  0.2752  1042.3339  0.137910 -455.153198 -455.145476 -455.144531 -455.185548  30.291 -1644.245517 -1654.508427 -1663.990716 -1527.789260
91147    gdb_91148              CC1CC2C=CC(=O)C12       2.25105    1.912500    1.266660   3.4708   80.67 -0.2313 -0.0435  0.1878  1039.7406  0.160566 -385.919864 -385.911977 -385.911033 -385.952643  30.586 -1931.710528 -1943.648887 -1954.317795 -1803.024747
91148    gdb_91149              CC1CC2C=CC(=O)N12       2.39306    2.006900    1.251350   4.1328   77.55 -0.2371 -0.0330  0.2041  1012.0679  0.149399 -401.977716 -401.970135 -401.969191 -402.009762  29.539 -1819.409007 -1830.650203 -1840.726115 -1696.640636
91149    gdb_91150              CC1OC2C=CC(=O)C12       2.39871    1.870610    1.313770   1.9433   73.31 -0.2443 -0.0575  0.1868   989.0776  0.136664 -421.843383 -421.835804 -421.834860 -421.875614  28.999 -1747.384779 -1757.738678 -1767.221594 -1631.470062
91150    gdb_91151              CN1CC2C=CC(=O)C12       2.54066    1.747280    1.154070   3.6586   78.83 -0.2108 -0.0471  0.1637  1070.6395  0.148690 -401.951522 -401.943736 -401.942791 -401.983855  29.724 -1802.972036 -1814.084593 -1824.159878 -1680.383761
91151    gdb_91152              OC1CC2C=CC(=O)C12       2.29511    2.029860    1.312500   3.3317   73.62 -0.2416 -0.0503  0.1913   973.8693  0.137084 -421.846740 -421.839192 -421.838247 -421.879167  29.195 -1749.491327 -1759.864678 -1769.346967 -1633.699601
91152    gdb_91153       OC1C[NH+]2C=CC(=O)[C-]12       2.43864    2.077670    1.275580   7.2779   72.40 -0.1881 -0.0388  0.1493   954.2771  0.125975 -437.821036 -437.813951 -437.813007 -437.852478  28.216 -1584.757664 -1594.532372 -1603.422292 -1474.725216
91153    gdb_91154               CC1C=CC2CC(O)C12       2.35827    1.765030    1.351250   1.5886   83.09 -0.2367  0.0132  0.2499  1052.5053  0.184133 -387.088988 -387.080899 -387.079955 -387.121061  32.869 -2037.494740 -2051.083448 -2062.938348 -1894.994976
91154    gdb_91155               CC1CC2C=CC(C)C12       2.19881    1.750740    1.263230   0.2147   89.95 -0.2297  0.0256  0.2553  1128.2734  0.207390 -351.158858 -351.150278 -351.149334 -351.191693  34.398 -2217.672027 -2232.730360 -2245.771252 -2062.535487
91155    gdb_91156               CC1CC2C=CC(O)C12       2.20286    1.837600    1.285650   1.6677   82.47 -0.2384  0.0126  0.2510  1068.6747  0.184215 -387.086063 -387.077877 -387.076933 -387.118509  32.966 -2035.659276 -2049.187115 -2061.042015 -1893.393573
91156    gdb_91157               CC1OC2C=CC(C)C12       2.26335    1.791340    1.283780   1.8750   82.36 -0.2354  0.0121  0.2475  1079.4743  0.183718 -387.086558 -387.078304 -387.077360 -387.119046  32.734 -2035.969893 -2049.455062 -2061.309962 -1893.730546
91157    gdb_91158               CC1OC2C=CC(O)C12       2.27377    1.878370    1.312000   0.4223   75.02 -0.2446 -0.0012  0.2434  1019.1091  0.160416 -423.013052 -423.005150 -423.004206 -423.045229  31.357 -1853.510984 -1865.439302 -1876.108210 -1724.191419
91158    gdb_91159               OC1CC2C=CC(O)C12       2.50755    1.797450    1.270560   3.0193   75.33 -0.2422 -0.0050  0.2373  1016.7393  0.161441 -423.016832 -423.009269 -423.008325 -423.048569  30.980 -1855.882968 -1868.024012 -1878.692920 -1726.287299
91159    gdb_91160                CC1CC2C=CC1C2=O       2.65216    1.594060    1.487590   2.7391   79.24 -0.2369  0.0007  0.2376  1002.0876  0.161231 -385.920249 -385.912728 -385.911784 -385.951949  30.273 -1931.952119 -1944.120146 -1954.789054 -1802.589256
91160    gdb_91161                CC1OC2C=CC1C2=O       2.80095    1.640040    1.526300   2.6406   72.68 -0.2309 -0.0149  0.2159   951.4837  0.136744 -421.838039 -421.830741 -421.829797 -421.869517  28.993 -1744.031371 -1754.561600 -1764.044516 -1627.644139
91161    gdb_91162                CN1CC2C=CC1C2=O       2.70425    1.648970    1.527290   3.1712   76.72 -0.2098 -0.0028  0.2071   968.7599  0.149230 -401.949043 -401.941603 -401.940659 -401.980700  29.474 -1801.416442 -1812.746117 -1822.822029 -1678.403970
91162    gdb_91163                OC1CC2C=CC1C2=O       2.72109    1.615800    1.517210   2.8120   72.12 -0.2423 -0.0048  0.2375   947.9651  0.137474 -421.843430 -421.836108 -421.835164 -421.874998  29.142 -1747.414272 -1757.929440 -1767.412356 -1631.083516
91163    gdb_91164               CC1C2CC(O)C1C=C2       2.35534    1.773530    1.479880   1.4100   81.49 -0.2335  0.0200  0.2536  1013.3214  0.184834 -387.097419 -387.089536 -387.088592 -387.129068  32.649 -2042.785268 -2056.503243 -2068.358143 -1900.019441
91164    gdb_91165                 CC1CC2C=CC1C2C       2.30943    1.713530    1.427850   0.2127   88.71 -0.2312  0.0247  0.2559  1080.5192  0.208359 -351.173354 -351.165194 -351.164250 -351.205296  33.824 -2226.768397 -2242.090285 -2255.131177 -2071.071492
91165    gdb_91166                 CC1CC2C=CC1C2O       2.32946    1.747210    1.450780   1.5312   81.42 -0.2396  0.0187  0.2583  1028.4091  0.184827 -387.101547 -387.093651 -387.092707 -387.133270  32.626 -2045.375626 -2059.085442 -2070.940342 -1902.656234
91166    gdb_91167                 CC1OC2C=CC1C2C       2.41045    1.788320    1.476340   1.3784   81.77 -0.2343  0.0107  0.2450  1024.6188  0.184089 -387.096706 -387.088771 -387.087827 -387.128490  32.463 -2042.337855 -2056.023198 -2067.878098 -1899.656741
91167    gdb_91168                 CC1OC2C=CC1C2O       2.43099    1.845180    1.510420   1.4438   74.50 -0.2436  0.0029  0.2465   968.1266  0.161009 -423.026757 -423.019312 -423.018367 -423.058081  30.810 -1862.110995 -1874.326085 -1884.994365 -1732.256165
91168    gdb_91169                 OC1CC2C=CC1C2O       2.37382    1.808780    1.496140   1.8519   74.49 -0.2323  0.0240  0.2564   968.5181  0.161182 -423.026073 -423.018382 -423.017438 -423.057650  31.446 -1861.681779 -1873.742502 -1884.411410 -1731.985708
91169    gdb_91170                CC1CC2C=CC1C=C2       2.61457    1.688810    1.667710   0.3156   85.30 -0.2266  0.0114  0.2380   982.9674  0.185948 -349.973023 -349.965762 -349.964818 -350.004041  31.137 -2101.401512 -2115.510424 -2127.365324 -1958.495750
91170    gdb_91171                CC1OC2C=CC1C=C2       2.69270    1.761760    1.752710   1.2055   78.56 -0.2262 -0.0057  0.2205   927.4240  0.161247 -385.891734 -385.884632 -385.883688 -385.922626  30.019 -1914.058700 -1926.489653 -1937.158561 -1784.188810
91171    gdb_91172                OC1CC2C=CC1C=C2       2.65477    1.727270    1.705120   1.4878   78.00 -0.2282  0.0097  0.2379   929.4581  0.162232 -385.897343 -385.890256 -385.889311 -385.928287  30.006 -1917.578398 -1930.018764 -1940.687044 -1787.741138
91172    gdb_91173               CC1CC2C=CC3C1C23       2.47977    1.808370    1.732600   0.3511   84.66 -0.2149  0.0191  0.2340   960.3538  0.185999 -349.960552 -349.953368 -349.952424 -349.991654  30.360 -2093.575847 -2107.733078 -2119.587978 -1950.722796
91173    gdb_91174               CC1OC2C=CC3C1C23       2.59300    1.857860    1.792400   1.5304   77.53 -0.2202  0.0052  0.2254   910.0162  0.161810 -385.883632 -385.876685 -385.875741 -385.914573  28.954 -1908.974622 -1921.502839 -1932.171747 -1779.135480
91174    gdb_91175               OC1CC2C=CC3C1C23       2.49378    1.887920    1.831320   1.7888   77.40 -0.2278  0.0055  0.2334   896.4883  0.162750 -385.888699 -385.881961 -385.881017 -385.919366  28.850 -1912.154210 -1924.813576 -1935.482485 -1782.143130
91175    gdb_91176               OC1CC2C=CC3C1N23       2.55890    1.912040    1.869530   1.2463   73.78 -0.2189 -0.0060  0.2128   870.6236  0.151051 -401.930185 -401.923563 -401.922619 -401.960779  27.963 -1789.582877 -1801.425854 -1811.501766 -1665.903363
91176    gdb_91177               OC1CC2N=CN3C1C23       2.61920    1.977950    1.907740   1.9468   69.32 -0.2444 -0.0140  0.2304   839.2083  0.139462 -417.986896 -417.980371 -417.979427 -418.017510  26.975 -1676.565369 -1687.580034 -1697.062950 -1559.275779
91177    gdb_91178                 CC12CC=CC1CC2O       2.00340    1.789870    1.590920   1.4516   82.41 -0.2396  0.0182  0.2578  1028.3227  0.183407 -387.095193 -387.086893 -387.085949 -387.127608  33.497 -2041.388433 -2054.844736 -2066.699636 -1899.103278
91178    gdb_91179                 CC12OC=NC1CC2O       2.27992    1.760270    1.548900   1.2391   70.50 -0.2532  0.0105  0.2638   971.1140  0.148151 -439.092329 -439.084364 -439.083419 -439.124653  30.981 -1754.653843 -1765.653449 -1775.728733 -1631.803897
91179    gdb_91180                 CC1CC2C=CCC12C       2.00222    1.689600    1.533480   0.1584   89.49 -0.2312  0.0284  0.2596  1091.7765  0.206669 -351.167729 -351.159069 -351.158125 -351.200534  34.902 -2223.238659 -2238.246792 -2251.287684 -2068.083294
91180    gdb_91181                 CC1CC2C=CCC12O       2.23367    1.574190    1.439520   1.3631   82.60 -0.2351  0.0270  0.2621  1076.2901  0.182805 -387.094396 -387.085822 -387.084878 -387.127647  33.953 -2040.888309 -2054.172674 -2066.027574 -1899.127751
91181    gdb_91182                 CC1CC2N=COC12C       2.19686    1.740590    1.545030   1.8575   77.70 -0.2402  0.0223  0.2625  1020.6255  0.171506 -403.167119 -403.158748 -403.157804 -403.199984  32.355 -1937.918474 -1950.441044 -1961.702948 -1802.293072
91182    gdb_91183                 CC1OC2C=CCC12C       2.05749    1.755510    1.542650   1.8387   82.11 -0.2368  0.0131  0.2499  1046.0937  0.182826 -387.095165 -387.086750 -387.085805 -387.127722  33.326 -2041.370863 -2054.755003 -2066.609275 -1899.174814
91183    gdb_91184                 CC1OC2C=CCC12O       2.13275    1.735070    1.542410   2.5647   75.10 -0.2400  0.0094  0.2494  1007.3686  0.158865 -423.019651 -423.011363 -423.010419 -423.052285  32.370 -1857.651916 -1869.338016 -1880.006924 -1728.619123
91184    gdb_91185                 OC1CC2C=CCC12O       2.05139    1.774260    1.602820   0.9283   75.19 -0.2375  0.0159  0.2534   987.9774  0.159571 -423.020458 -423.012312 -423.011368 -423.053025  32.492 -1858.158315 -1869.933522 -1880.602430 -1729.083479
91185    gdb_91186                CC1CC2C=CCC2=C1       3.79875    1.213800    1.013210   0.1819   90.34 -0.2245  0.0238  0.2483  1241.0548  0.184614 -349.980400 -349.972546 -349.971602 -350.012513  31.770 -2106.030646 -2119.767445 -2131.622345 -1963.812006
91186    gdb_91187                CC1CC2N=CNC2=N1       4.10317    1.305210    1.078080   1.1739   77.91 -0.2330 -0.0042  0.2289  1126.0508  0.150882 -398.158417 -398.151079 -398.150135 -398.190049  29.109 -1771.925401 -1783.318455 -1793.394367 -1648.537052
91187    gdb_91188                CC1CN2C=NCC2=N1       4.29884    1.270870    1.048720   2.7684   79.53 -0.2145 -0.0042  0.2102  1149.3615  0.150396 -398.159332 -398.151649 -398.150705 -398.191841  28.982 -1772.499572 -1783.676135 -1793.752047 -1649.661548
91188    gdb_91189                CC1OC2C=CCC2=C1       3.70123    1.316780    1.111810   1.5636   83.02 -0.2311  0.0156  0.2467  1143.3427  0.160430 -385.900372 -385.892723 -385.891778 -385.932476  30.299 -1919.479122 -1931.566828 -1942.235109 -1790.369773
91189    gdb_91190                OC1CC2C=CCC2=C1       3.85494    1.216520    1.016360   1.9166   82.69 -0.2362  0.0146  0.2508  1184.6898  0.161312 -385.905627 -385.898101 -385.897157 -385.937501  30.444 -1922.776682 -1934.941572 -1945.610480 -1793.523006
91190    gdb_91191                 CC1CC2C=CCCC12       2.97979    1.359830    1.057820   0.2934   90.84 -0.2316  0.0299  0.2615  1226.8359  0.208459 -351.168807 -351.160532 -351.159588 -351.201301  33.519 -2223.915114 -2239.164838 -2252.205730 -2068.564593
91191    gdb_91192                 CC1CC2C=CCOC12       3.02592    1.475900    1.132440   1.0203   84.30 -0.2390  0.0210  0.2599  1142.1350  0.184141 -387.089160 -387.081062 -387.080117 -387.121626  32.057 -2037.602672 -2051.185731 -2063.040004 -1895.349519
91192    gdb_91193                 CC1CC2N=COCC12       2.41835    1.755710    1.411970   2.1019   78.27 -0.2398  0.0269  0.2667  1018.0080  0.173388 -403.153288 -403.145347 -403.144403 -403.186162  30.752 -1929.239397 -1942.031796 -1953.293700 -1793.619642
91193    gdb_91194                 CC1OC2C=CCCC12       2.97542    1.424270    1.118700   1.8577   83.46 -0.2378  0.0150  0.2528  1158.2584  0.184500 -387.093769 -387.085678 -387.084734 -387.126431  31.921 -2040.494861 -2054.082313 -2065.937213 -1898.364700
91194    gdb_91195                 CC1OC2C=CCOC12       2.90974    1.575420    1.218150   1.8157   76.72 -0.2458  0.0053  0.2510  1068.0553  0.160098 -423.012331 -423.004420 -423.003476 -423.044950  30.458 -1853.058550 -1864.981221 -1875.650129 -1724.016344
91195    gdb_91196                 CN1CC2N=COCC12       2.94319    1.567690    1.221200   2.3726   76.84 -0.2178  0.0278  0.2455  1063.9364  0.161467 -419.192615 -419.184840 -419.183895 -419.224889  29.771 -1805.313273 -1817.320657 -1827.988938 -1675.694386
91196    gdb_91197                 OC1CC2C=CCCC12       3.01930    1.375730    1.069280   1.3632   83.18 -0.2371  0.0245  0.2616  1168.6390  0.185115 -387.095175 -387.087218 -387.086274 -387.127386  32.219 -2041.377138 -2055.048677 -2066.903577 -1898.963971
91197    gdb_91198                 OC1CC2C=CCOC12       3.05481    1.520420    1.158940   2.4947   76.55 -0.2413  0.0142  0.2555  1076.5300  0.161195 -423.016478 -423.008892 -423.007947 -423.048408  30.413 -1855.660830 -1867.787441 -1878.455722 -1726.186270
91198    gdb_91199                 OC1CC2N=COCC12       2.46489    1.850690    1.460620   1.6406   70.96 -0.2489  0.0131  0.2620   953.2757  0.150106 -439.080017 -439.072561 -439.071617 -439.112080  29.294 -1746.927953 -1758.246960 -1768.322872 -1623.914226
91199    gdb_91200               CC12C(O)CC1CC2=O       2.02854    1.614170    1.590090   2.6469   75.17 -0.2346 -0.0187  0.2159  1028.1931  0.157470 -423.022412 -423.013470 -423.012526 -423.056154  33.636 -1859.384468 -1870.660177 -1881.329085 -1731.046955
91200    gdb_91201               CC12C(O)CC1NC2=O       2.05139    1.648800    1.582910   4.6868   72.39 -0.2372  0.0313  0.2685  1007.7793  0.146924 -439.091139 -439.082420 -439.081476 -439.124279  32.839 -1753.907108 -1764.433571 -1774.509483 -1631.569208
91201    gdb_91202               CC12C(O)CC1OC2=N       2.08731    1.649360    1.573350   3.7563   73.04 -0.2543  0.0301  0.2844  1009.1952  0.146702 -439.068033 -439.059419 -439.058475 -439.101103  32.511 -1739.407885 -1750.000237 -1760.076149 -1617.026060
91202    gdb_91203               CC12C(O)CC1OC2=O       2.05046    1.663160    1.593040   3.5607   67.46 -0.2697 -0.0018  0.2679   988.8355  0.134957 -458.975556 -458.967109 -458.966164 -459.008607  31.390 -1693.648674 -1703.457267 -1712.939555 -1577.992490
91203    gdb_91204               CC12C(O)CN1CC2=O       2.07277    1.639350    1.594260   1.8626   71.73 -0.2302 -0.0288  0.2014  1004.2800  0.145808 -439.055393 -439.046653 -439.045708 -439.088825  32.699 -1731.476171 -1741.989457 -1752.064741 -1609.321504
91204    gdb_91205               CC1CC2CC(=O)C12C       1.95777    1.623570    1.506150   2.6988   82.30 -0.2324 -0.0176  0.2148  1086.5014  0.181115 -387.096805 -387.087632 -387.086688 -387.130603  34.858 -2042.399978 -2055.308466 -2067.163366 -1900.982667
91205    gdb_91206               CC1CC2CC(=O)C12O       2.16201    1.586110    1.434800   2.2117   75.65 -0.2440 -0.0267  0.2173  1052.5880  0.157829 -423.022506 -423.013702 -423.012758 -423.056041  33.439 -1859.443454 -1870.805759 -1881.474667 -1730.976046
91206    gdb_91207               CC1CC2NC(=O)C12C       1.99173    1.632220    1.557230   3.4795   78.95 -0.2382  0.0308  0.2690  1055.5791  0.170654 -403.169186 -403.160238 -403.159294 -403.202498  33.966 -1939.215536 -1951.376032 -1962.637936 -1803.870629
91207    gdb_91208               CC1CC2NC(=O)C12O       2.06583    1.645320    1.532500   2.9833   71.97 -0.2413  0.0142  0.2555  1016.1320  0.147127 -439.093543 -439.084871 -439.083927 -439.126646  32.760 -1755.415639 -1765.971596 -1776.047508 -1633.054522
91208    gdb_91209               CC1CC2OC(=N)C12C       2.03140    1.618470    1.556640   2.5684   79.63 -0.2565  0.0297  0.2862  1057.3142  0.170439 -403.146609 -403.137758 -403.136814 -403.179908  33.663 -1925.048265 -1937.269630 -1948.531534 -1789.695201
91209    gdb_91210               CC1CC2OC(=N)C12N       2.08158    1.632470    1.542920   1.7147   76.19 -0.2412  0.0241  0.2653  1033.1731  0.159438 -419.191600 -419.182713 -419.181769 -419.225248  33.374 -1804.676351 -1815.985946 -1826.654854 -1675.919662
91210    gdb_91211               CC1CC2OC(=N)C12O       2.12938    1.644300    1.513180   1.5840   72.87 -0.2631  0.0147  0.2778  1017.8351  0.146805 -439.071856 -439.063265 -439.062321 -439.104965  32.467 -1741.806852 -1752.413636 -1762.489548 -1619.449499
91211    gdb_91212               CC1CC2OC(=O)C12C       2.03390    1.624120    1.575090   4.1005   74.54 -0.2649  0.0120  0.2769  1036.5981  0.158500 -423.051107 -423.042414 -423.041470 -423.084285  32.614 -1877.390839 -1888.822798 -1899.491706 -1748.699411
91212    gdb_91213               CC1CC2OC(=O)C12N       2.07771    1.632080    1.565080   3.3242   71.07 -0.2422  0.0065  0.2487  1013.1664  0.147514 -439.095378 -439.086710 -439.085766 -439.128665  32.334 -1756.567118 -1767.125585 -1777.201497 -1634.321463
91213    gdb_91214               CC1CC2OC(=O)C12O       2.11706    1.643600    1.538870   2.9531   67.76 -0.2667 -0.0046  0.2622   997.7051  0.134869 -458.974438 -458.966027 -458.965083 -459.007419  31.407 -1692.947118 -1702.778302 -1712.261218 -1577.247009
91214    gdb_91215               CC1CN2CC(=O)C12C       2.00965    1.635970    1.523380   1.8748   78.71 -0.2301 -0.0274  0.2027  1061.0510  0.169335 -403.131356 -403.122293 -403.121349 -403.165130  33.995 -1915.476870 -1927.565203 -1938.827107 -1780.421873
91215    gdb_91216               CC1OC2CC(=O)C12C       2.03864    1.616910    1.547090   1.8941   75.42 -0.2424 -0.0270  0.2155  1041.0672  0.157029 -423.022561 -423.013621 -423.012677 -423.056078  33.361 -1859.477967 -1870.754931 -1881.423839 -1730.999264
91216    gdb_91217               CC1OC2CC(=O)C12O       2.22261    1.611120    1.460340   0.5951   68.68 -0.2538 -0.0399  0.2140  1007.2045  0.133593 -458.946724 -458.938164 -458.937220 -458.979889  32.012 -1675.556334 -1685.294019 -1694.776935 -1559.971686
91217    gdb_91218               CN1CC2CC(=O)C12C       2.00384    1.698610    1.550580   2.3024   80.31 -0.2039 -0.0218  0.1821  1045.6078  0.169237 -403.132474 -403.123375 -403.122431 -403.166037  34.046 -1916.178425 -1928.244168 -1939.506072 -1780.991024
91218    gdb_91219               CN1CC2NC(=O)C12C       2.06593    1.690790    1.582130   3.0894   76.59 -0.2105  0.0220  0.2326  1018.3003  0.158906 -419.203660 -419.194853 -419.193909 -419.236777  33.030 -1812.244109 -1823.603905 -1834.272813 -1683.154213
91219    gdb_91220               CN1CC2OC(=N)C12C       2.48521    1.579190    1.308610   3.0369   77.36 -0.2161  0.0271  0.2432  1069.9353  0.158479 -419.174137 -419.165419 -419.164475 -419.207173  32.876 -1793.718161 -1805.133805 -1815.802713 -1664.577437
91220    gdb_91221               CN1CC2OC(=O)C12C       2.48900    1.576040    1.318020   4.6588   72.11 -0.2217  0.0099  0.2316  1050.3248  0.146532 -439.078281 -439.069700 -439.068756 -439.111289  31.843 -1745.838597 -1756.451657 -1766.527569 -1623.417866
91221    gdb_91222               NC12C(O)CC1NC2=O       2.08464    1.658660    1.571750   3.7234   68.78 -0.2215  0.0251  0.2466   985.5318  0.136070 -455.135448 -455.126770 -455.125826 -455.168680  32.481 -1633.107233 -1642.770244 -1652.253160 -1517.204438
91222    gdb_91223               NC12C(O)CC1OC2=N       2.07332    1.693200    1.581180   1.3622   69.04 -0.2491  0.0095  0.2586   979.9618  0.136114 -455.116884 -455.108394 -455.107450 -455.149997  31.993 -1621.458156 -1631.239138 -1640.722054 -1505.480687
91223    gdb_91224               NC12C(O)CC1OC2=O       2.10622    1.662670    1.563930   2.5286   64.07 -0.2492 -0.0060  0.2432   969.5006  0.124076 -475.019666 -475.011320 -475.010376 -475.052694  31.048 -1572.723924 -1581.706716 -1590.596636 -1463.430682
91224    gdb_91225               OC1CC2CC(=O)C12O       2.22600    1.616360    1.482400   3.2386   68.91 -0.2457 -0.0237  0.2219   996.2453  0.134199 -458.945797 -458.937233 -458.936289 -458.979119  32.234 -1674.974633 -1684.709808 -1694.192724 -1559.488504
91225    gdb_91226               OC1CC2NC(=N)C12O       2.10330    1.684090    1.593880   2.3263   69.87 -0.2367  0.0188  0.2555   974.5623  0.135284 -455.113944 -455.105168 -455.104224 -455.147596  32.648 -1619.613279 -1629.214794 -1638.697710 -1503.974038
91226    gdb_91227               OC1CC2NC(=O)C12O       2.11485    1.655030    1.582360   2.6616   64.98 -0.2445  0.0110  0.2555   964.7165  0.123533 -475.017731 -475.009349 -475.008404 -475.050657  31.480 -1571.509694 -1580.469895 -1589.359188 -1462.152446
91227    gdb_91228               OC1CC2OC(=N)C12O       2.13499    1.684740    1.541680   2.2577   65.75 -0.2637  0.0002  0.2639   968.0765  0.123242 -474.995462 -474.987093 -474.986149 -475.028469  31.272 -1557.535696 -1566.504055 -1575.393975 -1448.229276
91228    gdb_91229               OC1CC2OC(=O)C12O       2.15155    1.660410    1.543960   2.8365   60.78 -0.2729 -0.0167  0.2563   954.6149  0.111298 -494.897128 -494.888969 -494.888025 -494.929991  30.193 -1508.101165 -1516.312748 -1524.609672 -1405.441947
91229    gdb_91230               CC1CC2C(CC2=O)O1       3.25058    1.279810    1.103070   1.7813   75.29 -0.2386 -0.0268  0.2117  1153.7003  0.159092 -423.048854 -423.040714 -423.039769 -423.081901  31.282 -1875.977061 -1887.756032 -1898.424313 -1747.203429
91230    gdb_91231               CC1CC2CC(=O)C2C1       2.39299    1.540920    1.358550   2.8356   81.10 -0.2347 -0.0192  0.2155  1079.6097  0.183521 -387.120361 -387.112083 -387.111139 -387.153143  32.597 -2057.181580 -2070.651688 -2082.506588 -1915.126720
91231    gdb_91232               CC1CC2CC(=O)C2O1       2.45653    1.608900    1.372730   3.4178   74.25 -0.2260 -0.0316  0.1943  1033.4041  0.159395 -423.040614 -423.032516 -423.031572 -423.073525  31.177 -1870.806387 -1882.611714 -1893.280622 -1741.947414
91232    gdb_91233               CC1CC2CC(=O)N2C1       2.48012    1.596250    1.341980   3.6807   78.24 -0.2381  0.0169  0.2550  1057.3262  0.173131 -403.184221 -403.176195 -403.175250 -403.216952  31.175 -1948.650133 -1961.389194 -1972.650470 -1812.940644
91233    gdb_91234               CC1CC2N(CC2=O)C1       3.24181    1.245490    1.069980   2.4675   78.67 -0.2266 -0.0246  0.2020  1191.6856  0.171730 -403.157234 -403.149053 -403.148109 -403.190116  31.726 -1931.715548 -1944.357344 -1955.619248 -1796.100813
91234    gdb_91235               CC1CC2NC(=O)C2C1       3.43169    1.163670    1.005390   3.8455   78.97 -0.2423  0.0360  0.2783  1237.6686  0.172812 -403.192633 -403.184370 -403.183426 -403.225717  31.959 -1953.928739 -1966.519080 -1977.780984 -1818.440761
91235    gdb_91236               CC1CC2NC(=O)C2O1       2.57693    1.600630    1.392500   4.4276   71.10 -0.2323  0.0226  0.2549  1007.1848  0.148868 -439.113669 -439.105729 -439.104785 -439.146239  30.414 -1768.044886 -1779.060179 -1789.136091 -1645.349306
91236    gdb_91237               CC1CC2OC(=N)C2C1       3.49687    1.173660    1.020020   2.9578   79.79 -0.2583  0.0292  0.2876  1232.3791  0.172808 -403.170911 -403.162846 -403.161901 -403.203741  31.438 -1940.297989 -1953.012576 -1964.273852 -1804.650623
91237    gdb_91238               CC1CC2OC(=N)C2N1       2.58865    1.583610    1.419100   2.1744   75.45 -0.2255  0.0240  0.2495  1019.4838  0.161564 -419.213504 -419.205622 -419.204678 -419.245792  30.850 -1818.421308 -1830.361549 -1841.030457 -1688.811207
91238    gdb_91239               CC1CC2OC(=N)C2O1       2.62499    1.602410    1.419400   3.1373   72.02 -0.2561  0.0138  0.2699  1002.3586  0.148830 -439.092293 -439.084560 -439.083616 -439.124580  29.889 -1754.631253 -1765.776441 -1775.852353 -1631.758088
91239    gdb_91240               CC1CC2OC(=O)C2C1       3.51232    1.173890    1.022820   4.4071   74.55 -0.2671  0.0121  0.2792  1209.6570  0.160844 -423.075400 -423.067496 -423.066552 -423.108135  30.395 -1892.634915 -1904.561979 -1915.230887 -1763.665500
91240    gdb_91241               CC1CC2OC(=O)C2N1       2.59090    1.598320    1.427130   3.3552   70.37 -0.2276  0.0064  0.2339   997.3039  0.149548 -439.117372 -439.109636 -439.108692 -439.149608  29.842 -1770.368551 -1781.511856 -1791.587768 -1647.463384
91241    gdb_91242               CC1CC2OC(=O)C2O1       2.62156    1.620020    1.427620   4.0199   66.86 -0.2538 -0.0040  0.2498   980.0319  0.136836 -458.995879 -458.988291 -458.987346 -459.028114  28.879 -1706.401539 -1716.749162 -1726.231451 -1590.233308
91242    gdb_91243               CC1OC2CC(=O)C2O1       3.04505    1.397800    1.204220   2.9433   68.71 -0.2355 -0.0348  0.2007  1073.0280  0.134958 -458.969523 -458.961574 -458.960630 -459.002713  29.716 -1689.862912 -1699.984004 -1709.466920 -1574.293952
91243    gdb_91244               OC1CC2CC(=O)C2C1       2.50236    1.631820    1.460090   2.9680   74.60 -0.2313 -0.0116  0.2197   997.1215  0.160259 -423.050630 -423.042832 -423.041888 -423.082782  31.056 -1877.091517 -1889.085097 -1899.754005 -1747.756265
91244    gdb_91245               OC1CC2CC(=O)N2C1       2.56134    1.711780    1.474680   3.4698   71.50 -0.2369  0.0176  0.2545   965.2321  0.149573 -439.111851 -439.104270 -439.103326 -439.143846  29.778 -1766.904074 -1778.144643 -1788.220555 -1643.847677
91245    gdb_91246               OC1CC2N(CC2=O)C1       3.31474    1.250130    1.068260   2.6056   71.37 -0.2266 -0.0279  0.1986  1138.0708  0.148086 -439.078930 -439.070956 -439.070012 -439.111735  30.593 -1746.245850 -1757.239808 -1767.315720 -1623.697735
91246    gdb_91247               OC1CC2NC(=O)C2C1       2.57632    1.608420    1.436910   4.9732   71.22 -0.2385  0.0394  0.2779   988.2760  0.149352 -439.119531 -439.111701 -439.110757 -439.151747  30.564 -1771.723343 -1782.807662 -1792.883574 -1648.805625
91247    gdb_91248               OC1CC2OC(=N)C2C1       2.62801    1.607420    1.460480   3.8816   72.06 -0.2543  0.0338  0.2881   984.9703  0.149321 -439.098338 -439.090685 -439.089741 -439.130365  30.054 -1758.424545 -1769.619933 -1779.695845 -1635.388228
91248    gdb_91249               OC1CC2OC(=O)C2C1       2.63522    1.637070    1.480530   5.0059   66.98 -0.2637  0.0173  0.2811   957.6154  0.137365 -459.003690 -458.996210 -458.995266 -459.035614  28.989 -1711.303012 -1721.718406 -1731.201322 -1594.939625
91249    gdb_91250              CC1CC2CC(=O)C=C12       3.59049    1.182660    0.966520   4.2615   84.24 -0.2316 -0.0365  0.1951  1238.9943  0.159901 -385.909346 -385.901318 -385.900374 -385.941982  31.184 -1925.110388 -1936.960268 -1947.629176 -1796.334874
91250    gdb_91251              CC1CC2NC(=O)C=C12       3.80608    1.205070    0.997000   4.6082   80.07 -0.2399 -0.0263  0.2136  1195.2101  0.149201 -401.974553 -401.966800 -401.965856 -402.006694  30.425 -1817.424196 -1828.557461 -1838.633373 -1694.715439
91251    gdb_91252              CC1CC2OC(=N)C=C12       3.81920    1.228490    1.022090   3.9769   82.51 -0.2369 -0.0301  0.2068  1184.0763  0.148829 -401.947181 -401.939496 -401.938552 -401.979297  30.129 -1800.248020 -1811.423955 -1821.499867 -1677.523575
91252    gdb_91253              CC1CC2OC(=O)C=C12       3.85065    1.225760    1.021910   5.3571   76.07 -0.2642 -0.0430  0.2212  1162.4604  0.136725 -421.850216 -421.842689 -421.841745 -421.882248  29.141 -1751.672548 -1762.059077 -1771.541993 -1635.632956
91253    gdb_91254              CC1OC2CC(=O)C=C12       3.77044    1.210420    1.013350   3.0546   76.58 -0.2426 -0.0520  0.1906  1168.9887  0.135782 -421.823849 -421.816085 -421.815141 -421.856243  29.696 -1735.127018 -1745.364828 -1754.847744 -1619.314585
91254    gdb_91255              CN1CC2CC(=O)C=C12       3.80043    1.205010    0.974910   5.1964   82.75 -0.2183 -0.0169  0.2014  1205.1062  0.148726 -401.952281 -401.944289 -401.943345 -401.984954  30.263 -1803.448316 -1814.431606 -1824.507518 -1681.073393
91255    gdb_91256              CN1CC2NC(=O)C=C12       4.01902    1.232640    1.007980   4.8523   77.90 -0.2204 -0.0140  0.2064  1159.3482  0.137827 -418.011561 -418.003873 -418.002929 -418.043716  29.471 -1692.042878 -1702.327751 -1711.810667 -1575.720280
91256    gdb_91257              CN1CC2OC(=N)C=C12       4.04863    1.253690    1.030930   4.3005   80.17 -0.2181 -0.0169  0.2012  1150.1546  0.137171 -417.981728 -417.974047 -417.973102 -418.013914  29.394 -1673.322402 -1683.611667 -1693.093956 -1557.019256
91257    gdb_91258       C[NH+]1C[C-]2OC(=O)C=C12       2.23842    1.288740    0.939280   7.4339   79.89 -0.1831 -0.0196  0.1636  1239.9029  0.122926 -437.841902 -437.833067 -437.832123 -437.876414  31.540 -1597.851267 -1606.527834 -1615.417754 -1489.745272
91258    gdb_91259      [NH3+]C1C[C-]2OC(=O)C=C12       2.48572    0.870040    0.661310   2.4618   79.63 -0.2258 -0.0477  0.1782  1646.2963  0.118892 -437.884613 -437.873395 -437.872451 -437.923468  36.695 -1624.652804 -1631.834017 -1640.723937 -1519.272080
91259    gdb_91260              OC1CC2CC(=O)C=C12       3.73562    1.174870    0.967920   4.2269   77.07 -0.2341 -0.0407  0.1935  1188.5335  0.136310 -421.831050 -421.823242 -421.822298 -421.863532  29.982 -1739.645711 -1749.855910 -1759.338826 -1623.888498
91260    gdb_91261              OC1CC2OC(=N)C=C12       3.94706    1.227320    1.028730   4.0784   75.41 -0.2403 -0.0355  0.2049  1130.9916  0.125177 -437.868246 -437.860760 -437.859816 -437.900255  28.946 -1614.382364 -1623.905441 -1632.795361 -1504.705714
91261    gdb_91262               CC1CC2CC(=N)OC12       2.82439    1.453660    1.173890   3.1605   79.68 -0.2520  0.0313  0.2833  1123.6641  0.172691 -403.170608 -403.162547 -403.161603 -403.203512  31.411 -1940.107853 -1952.824951 -1964.086855 -1804.506924
91262    gdb_91263               CC1CC2CC(=O)CC12       2.69355    1.363460    1.149280   2.9421   81.34 -0.2349 -0.0130  0.2218  1165.2972  0.183528 -387.120503 -387.112224 -387.111279 -387.153869  32.515 -2057.270686 -2070.740167 -2082.594439 -1915.582292
91263    gdb_91264               CC1CC2CC(=O)NC12       2.92376    1.363210    1.119400   3.8254   78.96 -0.2385  0.0377  0.2762  1152.0610  0.173188 -403.196692 -403.188622 -403.187678 -403.229456  31.681 -1956.475798 -1969.187248 -1980.449152 -1820.787017
91264    gdb_91265               CC1CC2CC(=O)OC12       2.87825    1.438640    1.163010   4.2532   74.78 -0.2641  0.0154  0.2795  1109.5503  0.160612 -423.073418 -423.065559 -423.064615 -423.106069  30.418 -1891.391192 -1903.346494 -1914.015402 -1762.369067
91265    gdb_91266               CC1CC2NC(=O)CC12       2.75052    1.421690    1.233330   3.8206   78.24 -0.2372  0.0382  0.2755  1102.9687  0.173182 -403.193912 -403.185829 -403.184885 -403.226858  31.680 -1954.731323 -1967.434615 -1978.696519 -1819.156749
91266    gdb_91267               CC1CC2NC(=O)NC12       3.13882    1.351950    1.125180   3.9822   75.21 -0.2362  0.0633  0.2995  1127.7969  0.161758 -419.254991 -419.246945 -419.246001 -419.287552  31.474 -1844.454774 -1856.292104 -1866.961012 -1715.015982
91267    gdb_91268               CC1CC2NC(=O)OC12       2.96820    1.461540    1.196380   4.8475   71.14 -0.2548  0.0524  0.3072  1073.5150  0.149415 -439.133681 -439.125853 -439.124908 -439.166504  29.982 -1780.602596 -1791.688170 -1801.763454 -1658.065776
91268    gdb_91269               CC1CC2OC(=N)CC12       2.69238    1.473950    1.271980   3.2090   79.08 -0.2514  0.0310  0.2824  1090.0422  0.172724 -403.168210 -403.160160 -403.159216 -403.201439  31.371 -1938.603087 -1951.327087 -1962.588991 -1803.206097
91269    gdb_91270               CC1CC2OC(=N)OC12       3.04468    1.463490    1.205930   4.2775   72.56 -0.2518  0.0563  0.3081  1073.3893  0.148936 -439.102634 -439.094895 -439.093950 -439.135402  29.666 -1761.120324 -1772.261746 -1782.337031 -1638.548991
91270    gdb_91271               CC1CC2OC(=O)CC12       2.80524    1.423180    1.222720   4.4179   74.12 -0.2626  0.0157  0.2784  1091.8021  0.160501 -423.071049 -423.063119 -423.062175 -423.105018  30.418 -1889.904623 -1901.815372 -1912.484280 -1761.709555
91271    gdb_91272               CC1CC2OC(=O)NC12       3.22036    1.362430    1.141220   4.9500   71.36 -0.2568  0.0563  0.3131  1103.4383  0.149400 -439.134698 -439.126902 -439.125958 -439.167213  30.029 -1781.240772 -1792.346427 -1802.422339 -1658.510680
91272    gdb_91273               CC1CC2OC(=O)OC12       3.06851    1.462940    1.206880   5.1492   67.48 -0.2912  0.0415  0.3327  1053.1815  0.137082 -459.011054 -459.003538 -459.002594 -459.043610  28.473 -1715.923988 -1726.316792 -1735.799708 -1599.957187
91273    gdb_91274               CC1NC2CC(=O)OC12       2.92341    1.468460    1.196350   4.9761   71.68 -0.2399  0.0168  0.2567  1074.9314  0.149038 -439.116173 -439.108416 -439.107472 -439.148702  29.859 -1769.616168 -1780.746295 -1790.822207 -1646.894860
91274    gdb_91275               CC1OC2CC(=N)OC12       2.84193    1.530390    1.258310   2.8938   72.66 -0.2597  0.0238  0.2836  1048.9401  0.148602 -439.096508 -439.088703 -439.087759 -439.129231  29.832 -1757.276204 -1768.376210 -1778.452122 -1634.676633
91275    gdb_91276               CC1OC2CC(=O)CC12       2.63500    1.489370    1.269410   3.1588   74.39 -0.2389 -0.0183  0.2206  1071.4937  0.159542 -423.049481 -423.041475 -423.040531 -423.082485  30.905 -1876.370509 -1888.233567 -1898.902475 -1747.569894
91276    gdb_91277               CC1OC2CC(=O)NC12       2.93876    1.434510    1.201730   3.7094   71.99 -0.2428  0.0300  0.2728  1074.9710  0.148977 -439.123062 -439.115191 -439.114247 -439.155788  30.178 -1773.939078 -1784.997669 -1795.073581 -1651.341389
91277    gdb_91278               CC1OC2CC(=O)OC12       2.91172    1.508040    1.243410   3.5222   67.86 -0.2626  0.0073  0.2699  1036.1379  0.136440 -458.999127 -458.991491 -458.990547 -459.031688  28.878 -1708.439688 -1718.757191 -1728.240107 -1592.476025
91278    gdb_91279               CN1CC2NC(=O)CC12       3.47204    1.255070    1.074940   4.2164   76.79 -0.2196  0.0384  0.2580  1164.8167  0.160993 -419.231935 -419.223885 -419.222941 -419.264698  30.926 -1829.986926 -1841.821746 -1852.490654 -1700.674892
91279    gdb_91280               CN1CC2OC(=N)CC12       3.43956    1.288210    1.113450   3.6245   77.72 -0.2239  0.0330  0.2569  1149.1240  0.160562 -419.205332 -419.197354 -419.196409 -419.238072  30.598 -1813.293305 -1825.173305 -1835.841585 -1683.966837
91280    gdb_91281               CN1CC2OC(=O)CC12       3.52451    1.277340    1.101470   4.7466   72.61 -0.2289  0.0164  0.2453  1133.4794  0.148454 -439.108221 -439.100419 -439.099475 -439.140804  29.628 -1764.626217 -1775.728106 -1785.804018 -1641.938794
91281    gdb_91282               OC1CC2CC(=N)OC12       2.91463    1.460010    1.185660   4.1646   72.83 -0.2503  0.0317  0.2820  1074.2186  0.148986 -439.090743 -439.082895 -439.081951 -439.123492  30.248 -1753.658614 -1764.731638 -1774.807550 -1631.075359
91282    gdb_91283               OC1CC2CC(=O)CC12       2.77511    1.369040    1.157240   2.3534   73.85 -0.2414 -0.0199  0.2215  1112.5823  0.160006 -423.046743 -423.038740 -423.037796 -423.079781  31.294 -1874.652390 -1886.517330 -1897.186238 -1745.873110
91283    gdb_91284               OC1CC2CC(=O)NC12       3.00712    1.379480    1.129690   2.7736   71.38 -0.2471  0.0259  0.2730  1096.1098  0.149857 -439.122543 -439.114854 -439.113910 -439.154959  30.232 -1773.613400 -1784.786198 -1794.862110 -1650.821184
91284    gdb_91285               OC1CC2CC(=O)OC12       2.98447    1.514770    1.326900   5.4761   67.35 -0.2606  0.0200  0.2807   998.6979  0.136965 -458.992321 -458.984758 -458.983814 -459.024707  29.131 -1704.168862 -1714.532173 -1724.015089 -1588.095385
91285    gdb_91286               OC1CC2NC(=O)CC12       2.85780    1.449390    1.274830   3.8600   71.31 -0.2443  0.0296  0.2739  1041.4813  0.149644 -439.119757 -439.111994 -439.111050 -439.152435  30.347 -1771.865160 -1782.991522 -1793.067434 -1649.237352
91286    gdb_91287               OC1CC2NC(=O)NC12       2.98734    1.458800    1.207880   5.2281   67.62 -0.2320  0.0483  0.2803  1040.4037  0.138155 -455.177244 -455.169364 -455.168420 -455.209952  30.233 -1659.334599 -1669.498362 -1678.981278 -1543.102989
91287    gdb_91288               OC1CC2NC(=O)OC12       3.01164    1.554430    1.334640   6.0277   64.35 -0.2507  0.0515  0.3022   975.9208  0.125476 -475.052965 -475.045303 -475.044359 -475.085435  28.956 -1593.619346 -1603.031354 -1611.921274 -1483.975954
91288    gdb_91289               OC1CC2OC(=N)CC12       2.72409    1.528970    1.321080   2.9645   71.98 -0.2595  0.0207  0.2802  1025.5499  0.149121 -439.093614 -439.085840 -439.084896 -439.126699  30.115 -1755.460193 -1766.579652 -1776.655564 -1633.087780
91289    gdb_91290               OC1CC2OC(=N)OC12       3.13489    1.491480    1.222680   3.6373   65.18 -0.2585  0.0418  0.3003  1015.9522  0.125631 -475.026944 -475.019671 -475.018726 -475.059083  28.181 -1577.290935 -1586.947043 -1595.836336 -1467.439837
91290    gdb_91291               OC1CC2OC(=O)CC12       2.84061    1.479400    1.283460   3.7506   67.07 -0.2689  0.0082  0.2772  1021.3378  0.136782 -458.996313 -458.988624 -458.987680 -459.029539  29.281 -1706.673878 -1716.958123 -1726.441039 -1591.127508
91291    gdb_91292               OC1CC2OC(=O)NC12       3.27004    1.397310    1.162690   3.5346   63.92 -0.2629  0.0423  0.3052  1041.3487  0.126267 -475.059898 -475.052604 -475.051660 -475.091936  28.342 -1597.969866 -1607.612797 -1616.502717 -1488.055390
91292    gdb_91293               OC1CC2OC(=O)OC12       3.16904    1.484600    1.219890   4.0838   60.20 -0.2787  0.0283  0.3069   998.0291  0.113731 -494.934605 -494.927533 -494.926589 -494.966544  27.040 -1531.618320 -1540.512005 -1548.808929 -1428.379284
91293    gdb_91294               OC1CN2CC(=O)CC12       3.10676    1.313500    1.104920   1.2263   70.77 -0.2219 -0.0259  0.1960  1114.3547  0.148087 -439.080357 -439.072408 -439.071464 -439.113687  30.457 -1747.141306 -1758.150951 -1768.226863 -1624.922633
91294    gdb_91295               CC1CC2CC(C#C)C12       2.48036    1.517440    1.119930   0.7652   87.67 -0.2471  0.0482  0.2952  1160.7949  0.182373 -349.895244 -349.886487 -349.885543 -349.928935  34.320 -2052.594489 -2065.764648 -2077.619548 -1911.366059
91295    gdb_91296               CC1CC2CC(C#N)C12       2.47804    1.548570    1.136570   4.1283   82.20 -0.2848  0.0284  0.3131  1126.9282  0.172248 -366.004754 -365.996374 -365.995430 -366.038333  32.157 -1972.708828 -1985.226378 -1996.488282 -1837.787491
91296    gdb_91297               CC1CC2CC(C#N)N12       2.58705    1.604530    1.174120   3.7501   79.04 -0.2262  0.0092  0.2355  1082.8760  0.160273 -382.036151 -382.027928 -382.026984 -382.069472  31.441 -1843.806557 -1855.533445 -1866.202353 -1715.100696
91297    gdb_91298               CC1CC2NC(C#N)C12       2.63684    1.533410    1.153430   4.5403   79.08 -0.2451  0.0153  0.2604  1098.9498  0.160720 -382.042719 -382.034531 -382.033586 -382.075536  31.599 -1847.928036 -1859.676887 -1870.345168 -1718.905911
91298    gdb_91299               CC1CC2OC(C#C)C12       2.38103    1.642090    1.165770   1.8193   80.67 -0.2424  0.0201  0.2624  1103.2954  0.158295 -385.817220 -385.808723 -385.807779 -385.850559  32.724 -1867.300494 -1878.856072 -1889.524980 -1738.966118
91299    gdb_91300               CC1CC2OC(C#N)C12       2.33634    1.702350    1.188280   4.3541   75.20 -0.2676 -0.0015  0.2660  1068.9566  0.147947 -401.923572 -401.915397 -401.914453 -401.956919  30.720 -1785.433160 -1796.301616 -1806.377528 -1663.481178
91300    gdb_91301               CC1CN2CC(C#N)C12       2.36621    1.649460    1.161680   2.5829   78.62 -0.2319  0.0193  0.2512  1095.0202  0.160815 -382.038120 -382.029902 -382.028958 -382.071411  31.102 -1845.042122 -1856.772148 -1867.441056 -1716.317436
91301    gdb_91302               CC1OC2CC(C#C)C12       2.53762    1.556190    1.149570   1.4523   80.69 -0.2385  0.0415  0.2801  1107.4346  0.158329 -385.822930 -385.814453 -385.813509 -385.856037  32.805 -1870.883571 -1882.451699 -1893.120607 -1742.403613
91302    gdb_91303               CC1OC2CC(C#N)C12       2.53046    1.591390    1.167310   3.6347   75.34 -0.2550  0.0211  0.2762  1073.9956  0.148124 -401.931408 -401.923293 -401.922349 -401.964388  30.677 -1790.350320 -1801.256427 -1811.332339 -1668.168043
91303    gdb_91304               CN1CC2CC(C#N)C12       2.43829    1.541230    1.095510   4.7183   80.60 -0.2214  0.0302  0.2516  1142.8382  0.160032 -382.043966 -382.035574 -382.034629 -382.077216  31.443 -1848.710540 -1860.331379 -1870.999660 -1719.960126
91304    gdb_91305               CN1CC2NC(C#N)C12       2.48553    1.540330    1.105880   5.3362   77.27 -0.2204  0.0179  0.2382  1122.8163  0.148310 -398.078639 -398.070341 -398.069397 -398.111731  31.016 -1721.863988 -1732.654633 -1742.730545 -1599.391802
91305    gdb_91306               CN1CC2OC(C#C)C12       2.49986    1.542930    1.126580   2.2757   78.73 -0.2141  0.0216  0.2357  1121.7831  0.146014 -401.852683 -401.844180 -401.843236 -401.885907  31.997 -1740.949674 -1751.612307 -1761.688219 -1618.920509
91306    gdb_91307               CN1CC2OC(C#N)C12       2.48702    1.583700    1.145960   5.0690   73.39 -0.2297  0.0001  0.2298  1086.6770  0.135788 -417.958835 -417.950696 -417.949752 -417.991838  29.954 -1658.956838 -1668.958704 -1678.441620 -1543.166368
91307    gdb_91308               OC1CC2CC(C#C)C12       2.16996    1.830770    1.232170   1.9482   80.22 -0.2495  0.0345  0.2840  1060.8266  0.159358 -385.825884 -385.817690 -385.816746 -385.858465  32.674 -1872.737232 -1884.482946 -1895.151854 -1743.927205
91308    gdb_91309               OC1CC2CC(C#N)C12       2.14893    1.899410    1.257760   4.4060   74.76 -0.2638  0.0171  0.2809  1027.3107  0.149143 -401.934021 -401.926176 -401.925232 -401.966406  30.587 -1791.990001 -1803.065535 -1813.141447 -1669.434356
91309    gdb_91310               OC1CC2NC(C#N)C12       2.90351    1.524700    1.196690   5.5400   72.36 -0.2572  0.0102  0.2674  1037.8725  0.137371 -417.969426 -417.961641 -417.960697 -418.001963  30.006 -1665.602786 -1675.826790 -1685.309706 -1549.519896
91310    gdb_91311               OC1CC2OC(C#C)C12       2.32272    1.800620    1.239590   0.8486   73.12 -0.2525  0.0087  0.2612  1021.8164  0.135145 -421.746476 -421.738485 -421.737541 -421.779109  31.117 -1686.574765 -1696.670129 -1706.153045 -1570.912306
91311    gdb_91312               OC1CC2OC(C#N)C12       2.27840    1.877370    1.267580   3.9066   67.65 -0.2747 -0.0115  0.2633   987.8344  0.124711 -437.851268 -437.843581 -437.842637 -437.883713  29.208 -1603.728516 -1613.125464 -1622.015384 -1494.325460
91312    gdb_91313               OC1CN2CC(C#C)C12       2.80726    1.516100    1.166250   1.8163   77.52 -0.2166  0.0473  0.2639  1077.1717  0.147038 -401.851806 -401.843394 -401.842450 -401.884922  32.181 -1740.399349 -1751.119085 -1761.194997 -1618.302413
91313    gdb_91314               OC1CN2CC(C#N)C12       2.84241    1.544710    1.189370   4.0204   72.19 -0.2330  0.0272  0.2603  1039.9417  0.136852 -417.960902 -417.952863 -417.951919 -417.993812  30.058 -1660.253900 -1670.318516 -1679.801432 -1544.405071
91314    gdb_91315              CC1(C)CC2CC(O)C12       2.39492    1.485190    1.194340   1.6220   84.68 -0.2510  0.0649  0.3159  1170.3868  0.205731 -388.266537 -388.257496 -388.256552 -388.299494  36.514 -2148.565716 -2163.334140 -2176.375032 -1993.249708
91315    gdb_91316              CC1(C)CN2CC(O)C12       2.46392    1.529590    1.209390   1.4896   81.68 -0.2093  0.0539  0.2632  1141.2730  0.193651 -404.300034 -404.290847 -404.289903 -404.333738  35.777 -2020.981213 -2034.768841 -2047.216737 -1872.511329
91316    gdb_91317              CC1(C)OC2CC(O)C12       2.54079    1.503550    1.221380   0.7428   77.66 -0.2416  0.0615  0.3031  1120.1390  0.181242 -424.197384 -424.188403 -424.187458 -424.230539  35.336 -1968.838353 -1981.866695 -1993.720967 -1826.761530
91317    gdb_91318              CC1(O)CC2CC(O)C12       2.42699    1.537460    1.215350   1.7118   78.09 -0.2446  0.0662  0.3108  1114.4418  0.181325 -424.194920 -424.185837 -424.184893 -424.228292  35.776 -1967.292171 -1980.256507 -1992.111407 -1825.351517
91318    gdb_91319              CC1(O)CN2CC(O)C12       2.47836    1.558860    1.228610   2.2171   74.55 -0.2103  0.0532  0.2635  1088.5536  0.169734 -440.227442 -440.218471 -440.217527 -440.260734  34.814 -1839.095847 -1851.241284 -1862.503188 -1703.482367
91319    gdb_91320              CC1CC2CC(C)(C)C12       2.35656    1.444290    1.166700   0.1290   92.25 -0.2581  0.0751  0.3332  1235.0169  0.228810 -352.338260 -352.328780 -352.327835 -352.371800  37.961 -2329.905776 -2346.176457 -2360.402714 -2161.840669
91320    gdb_91321              CC1CC2CC(C)(O)C12       2.46563    1.517780    1.185390   1.3740   85.28 -0.2490  0.0677  0.3167  1171.6492  0.204940 -388.270178 -388.260844 -388.259900 -388.304027  36.902 -2150.850476 -2165.435040 -2178.475932 -1996.094206
91321    gdb_91322              CC1CC2OC(C)(C)C12       2.49968    1.459750    1.193510   1.6417   85.14 -0.2337  0.0750  0.3087  1184.3702  0.204597 -388.270126 -388.260772 -388.259828 -388.303720  36.670 -2150.817845 -2165.389859 -2178.430751 -1995.901561
91322    gdb_91323              CC1OC2CC(C)(C)C12       2.52710    1.455500    1.173440   1.6665   85.15 -0.2339  0.0735  0.3074  1186.2290  0.204610 -388.265874 -388.256498 -388.255554 -388.299836  36.530 -2148.149677 -2162.707886 -2175.748778 -1993.464316
91323    gdb_91324              CC1OC2CC(C)(O)C12       2.59347    1.524490    1.211360   2.4792   78.33 -0.2332  0.0654  0.2986  1121.6208  0.180860 -424.197892 -424.188824 -424.187880 -424.231215  35.416 -1969.157127 -1982.130876 -1993.985776 -1827.185726
91324    gdb_91325              CN1CC2OC(C)(C)C12       2.80197    1.356710    1.181940   1.9370   83.13 -0.2104  0.0814  0.2918  1186.3538  0.192402 -404.310190 -404.300860 -404.299916 -404.343642  35.889 -2027.354195 -2041.052089 -2053.499985 -1878.726178
91325    gdb_91326              CC12CC(C1)CC(O)C2       2.64943    1.430060    1.126970   1.3543   84.90 -0.2537  0.0756  0.3293  1185.5891  0.207566 -388.296397 -388.287887 -388.286943 -388.328801  34.940 -2167.303134 -2182.404766 -2195.445658 -2011.640114
91326    gdb_91327              CC12CC(CC(O)C1)O2       2.67158    1.569380    1.297920   1.5043   77.51 -0.2333  0.0720  0.3054  1072.6022  0.183591 -424.227863 -424.219657 -424.218713 -424.259937  33.400 -1987.964200 -2001.478861 -2013.333761 -1845.209040
91327    gdb_91328              CC1CC2(C)CC(C2)O1       2.78828    1.443020    1.161530   1.3189   85.45 -0.2334  0.0821  0.3155  1179.3554  0.206720 -388.294584 -388.286058 -388.285113 -388.326985  34.847 -2166.165461 -2181.257052 -2194.297317 -2010.500558
91328    gdb_91329              CC1CC2(O)CC(C2)O1       2.84272    1.453620    1.172510   1.2397   78.07 -0.2386  0.0765  0.3151  1126.3902  0.183106 -424.222145 -424.213867 -424.212923 -424.254352  33.729 -1984.376103 -1997.845584 -2009.700484 -1841.704402
91329    gdb_91330              CC1CC2CC(C)(C1)O2       2.66877    1.490610    1.220800   1.5046   84.37 -0.2327  0.0799  0.3126  1153.9770  0.206849 -388.298938 -388.290237 -388.289292 -388.331858  34.859 -2168.897635 -2183.879412 -2196.919677 -2013.558409
91330    gdb_91331              CC1CC2CC(C)(C2)C1       2.62017    1.413250    1.117530   0.1191   92.13 -0.2707  0.0782  0.3489  1241.9081  0.231099 -352.372594 -352.363862 -352.362918 -352.405129  36.097 -2351.450671 -2368.190728 -2382.417612 -2182.754916
91331    gdb_91332              CC1CC2CC(C)(C2)O1       2.57090    1.567000    1.195760   1.1386   85.53 -0.2324  0.0824  0.3149  1158.2712  0.206468 -388.297648 -388.289067 -388.288122 -388.330103  35.013 -2168.088148 -2183.145227 -2196.185491 -2012.457131
91332    gdb_91333              CC1CC2CC(O)(C2)C1       2.66823    1.423680    1.127690   1.3472   84.65 -0.2493  0.0783  0.3276  1188.9392  0.207571 -388.300691 -388.292214 -388.291270 -388.333026  34.963 -2169.997658 -2185.119997 -2198.160889 -2014.291340
91333    gdb_91334              CC1CN2CC(C)(C2)O1       2.61998    1.599950    1.214710   0.4339   81.92 -0.2064  0.0818  0.2882  1127.1679  0.194957 -404.323200 -404.314753 -404.313809 -404.355588  34.116 -2035.518087 -2049.770071 -2062.217967 -1886.222401
91334    gdb_91335              CC1OC2CC(C)(C2)O1       2.74085    1.595270    1.239530   1.3633   78.55 -0.2396  0.0884  0.3281  1099.6126  0.182416 -424.223143 -424.214845 -424.213901 -424.255316  33.585 -1985.002357 -1998.459288 -2010.314188 -1842.309321
91335    gdb_91336              OC1CC2CC(O)(C2)C1       2.69828    1.441030    1.137720   1.3824   77.49 -0.2519  0.0733  0.3253  1132.6838  0.183996 -424.224439 -424.216177 -424.215233 -424.256665  33.811 -1985.815609 -1999.295130 -2011.150030 -1843.155830
91336    gdb_91337               CC1=CC2C(O)CC2C1       2.89904    1.297390    1.080400   1.9981   84.31 -0.2293  0.0186  0.2479  1208.5284  0.183652 -387.100974 -387.092588 -387.091644 -387.133795  33.258 -2045.016063 -2058.418400 -2070.273300 -1902.985676
91337    gdb_91338               CC1=CC2C(O)CN2C1       3.05645    1.312430    1.094160   1.0624   81.20 -0.2112  0.0278  0.2390  1181.1137  0.171617 -403.132835 -403.124383 -403.123439 -403.165800  32.570 -1916.404956 -1928.876697 -1940.138601 -1780.842304
91338    gdb_91339               CC1=NC2C(O)CC2O1       3.08808    1.393730    1.167800   2.3613   72.55 -0.2371  0.0267  0.2637  1102.7117  0.147848 -439.092368 -439.084135 -439.083191 -439.125463  31.017 -1754.678316 -1765.509749 -1775.585661 -1632.312179
91339    gdb_91340               CC1CC2CC(C)=CC12       2.85518    1.276730    1.063580   0.2731   91.99 -0.2238  0.0311  0.2549  1268.7528  0.206880 -351.174162 -351.165401 -351.164457 -351.207297  34.677 -2227.275425 -2242.220179 -2255.261071 -2072.327137
91340    gdb_91341               CC1CC2OC(C)=NC12       2.98835    1.391540    1.163190   1.1158   79.41 -0.2359  0.0260  0.2619  1148.3799  0.171688 -403.172428 -403.164020 -403.163076 -403.205508  32.124 -1941.249920 -1953.749272 -1965.011176 -1805.759431
91341    gdb_91342               CC1CC2OC(N)=NC12       3.03447    1.413200    1.178060   1.4026   76.02 -0.2184  0.0564  0.2747  1109.1908  0.161346 -419.228982 -419.220933 -419.219989 -419.261506  31.658 -1828.133892 -1839.969340 -1850.638248 -1698.671883
91342    gdb_91343               CC1OC2CC(C)=CC12       2.90642    1.332380    1.132590   1.5607   84.89 -0.2328  0.0234  0.2562  1191.8770  0.182907 -387.102533 -387.094011 -387.093067 -387.135492  33.114 -2045.994350 -2059.311346 -2071.166246 -1904.050559
91343    gdb_91344               NC1=NC2C(O)CC2O1       3.13779    1.413670    1.181770   1.9715   69.14 -0.2182  0.0560  0.2742  1063.9823  0.137517 -455.148633 -455.140758 -455.139814 -455.181150  30.560 -1641.380939 -1651.547840 -1661.030756 -1525.029475
91344    gdb_91345                CC12C(O)CC1CC2O       1.90966    1.680300    1.564390   3.1209   77.71 -0.2394  0.0578  0.2972  1057.4979  0.182053 -424.201140 -424.192145 -424.191200 -424.234303  35.340 -1971.195277 -1984.214833 -1996.069106 -1829.123474
91345    gdb_91346                CC12C(O)CN1CC2O       1.92808    1.748840    1.573020   3.0022   74.17 -0.2160  0.0456  0.2616  1028.5529  0.170452 -440.235587 -440.226782 -440.225838 -440.268596  34.359 -1844.206908 -1856.456511 -1867.718415 -1708.415843
91346    gdb_91347                CC1CC2CC(C)C12C       1.82860    1.556400    1.450320   0.1691   92.08 -0.2531  0.0743  0.3274  1186.6567  0.228667 -352.340600 -352.330883 -352.329939 -352.374551  38.199 -2331.374148 -2347.496109 -2361.722993 -2163.566946
91347    gdb_91348                CC1CC2CC(C)C12O       1.85467    1.578940    1.447630   1.2676   84.74 -0.2408  0.0708  0.3115  1144.7969  0.204725 -388.268702 -388.259044 -388.258100 -388.302909  37.294 -2149.924273 -2164.305524 -2177.346416 -1995.392651
91348    gdb_91349                CC1CC2CC(O)C12C       1.84845    1.607040    1.496660   1.5981   84.64 -0.2467  0.0670  0.3137  1124.9328  0.205495 -388.269255 -388.259943 -388.258999 -388.302524  36.844 -2150.271285 -2164.869654 -2177.910547 -1995.151060
91349    gdb_91350                CC1CC2CC(O)C12O       1.87821    1.627440    1.495030   1.5979   77.25 -0.2355  0.0611  0.2966  1082.8514  0.181530 -424.196588 -424.187363 -424.186419 -424.229974  35.917 -1968.338856 -1981.214085 -1993.068985 -1826.406988
91350    gdb_91351                CC1CC2OC(C)C12C       1.86391    1.574510    1.488400   1.7503   85.03 -0.2331  0.0735  0.3066  1141.1670  0.204573 -388.268882 -388.259293 -388.258348 -388.302982  36.761 -2150.037224 -2164.461774 -2177.502038 -1995.438459
91351    gdb_91352                CC1CC2OC(C)C12O       1.90061    1.591820    1.489090   2.5093   77.80 -0.2345  0.0630  0.2975  1098.2765  0.180532 -424.194941 -424.185395 -424.184451 -424.229208  35.880 -1967.305348 -1979.979148 -1991.834048 -1825.926316
91352    gdb_91353                CC1OC2CC(O)C12C       1.87658    1.630520    1.535090   0.6715   77.65 -0.2410  0.0626  0.3036  1080.9127  0.181097 -424.196429 -424.187170 -424.186226 -424.230075  35.515 -1968.239082 -1981.092976 -1992.947876 -1826.470366
91353    gdb_91354                CC1OC2CC(O)C12O       1.92939    1.624800    1.555250   0.9028   70.61 -0.2420  0.0576  0.2996  1036.1201  0.157626 -460.122824 -460.113927 -460.112983 -460.155968  34.262 -1785.718049 -1797.021369 -1807.690277 -1656.749262
91354    gdb_91355                CC1OC2CN(C)C12C       2.21503    1.519680    1.410990   2.1926   82.59 -0.2064  0.0723  0.2787  1119.3085  0.192544 -404.309042 -404.299622 -404.298677 -404.342584  35.928 -2026.633814 -2040.275232 -2052.722501 -1878.062273
91355    gdb_91356                OC1CC2CC(O)C12O       1.93006    1.706040    1.572140   2.6266   70.27 -0.2346  0.0542  0.2888  1013.8139  0.158386 -460.127565 -460.118768 -460.117824 -460.160662  34.245 -1788.693069 -1800.059140 -1810.728048 -1659.694789
91356    gdb_91357                CC1CC2CC(C)C1C2       1.93018    1.905590    1.329860   0.1686   90.81 -0.2730  0.0742  0.3472  1138.8409  0.232532 -352.384645 -352.376153 -352.375209 -352.417201  35.011 -2359.012781 -2375.903441 -2390.130325 -2190.330205
91357    gdb_91358                CC1CC2CC(C)C1O2       1.96327    1.959020    1.341630   1.3808   83.16 -0.2465  0.0725  0.3190  1097.0446  0.208520 -388.310816 -388.302463 -388.301518 -388.343458  33.652 -2176.351187 -2191.551337 -2204.591602 -2020.837514
91358    gdb_91359                CC1CC2CC(O)C1C2       2.04907    1.916030    1.381540   1.4298   83.89 -0.2543  0.0721  0.3264  1073.1112  0.209029 -388.313022 -388.304832 -388.303888 -388.345222  33.774 -2177.735472 -2193.037906 -2206.078798 -2021.944440
91359    gdb_91360                CC1CC2CC(O)C1O2       2.09618    1.962600    1.394420   1.7065   76.33 -0.2489  0.0642  0.3131  1031.4912  0.184992 -424.237838 -424.229771 -424.228827 -424.270178  32.423 -1994.223602 -2007.825487 -2019.680387 -1851.635359
91360    gdb_91361                CC1CC2CC1C(C)O2       2.41995    1.605010    1.305330   1.5220   84.27 -0.2352  0.0825  0.3177  1121.5714  0.208237 -388.316361 -388.308109 -388.307165 -388.348623  33.675 -2179.830724 -2195.094253 -2208.135145 -2024.078598
91361    gdb_91362                CC1CC2OC(C)C1O2       2.08285    1.975080    1.390920   1.8171   76.41 -0.2429  0.0752  0.3181  1041.8785  0.184237 -424.240215 -424.232066 -424.231122 -424.272698  32.246 -1995.715191 -2009.265620 -2021.120520 -1853.216682
91362    gdb_91363                CC1OC2CC(O)C1C2       2.09537    1.999390    1.432400   2.2427   77.24 -0.2310  0.0701  0.3011  1017.8223  0.184620 -424.238198 -424.230218 -424.229273 -424.270180  32.495 -1994.449505 -2008.105984 -2019.960256 -1851.636614
91363    gdb_91364                CC1OC2CC(O)C1O2       2.13771    2.059460    1.447200   2.2356   69.55 -0.2431  0.0604  0.3036   976.1969  0.160684 -460.166834 -460.159019 -460.158075 -460.198850  31.003 -1813.334720 -1825.317004 -1835.985912 -1683.658103
91364    gdb_91365                CC1OC2CC1C(C)O2       2.57894    1.622870    1.355270   2.3557   77.07 -0.2449  0.0886  0.3335  1065.2119  0.184183 -424.247080 -424.239070 -424.238126 -424.279209  32.169 -2000.023040 -2013.660693 -2025.515593 -1857.302393
91365    gdb_91366                OC1CC2CC(O)C1C2       2.15683    1.934920    1.431280   3.2486   76.29 -0.2376  0.0621  0.2996  1009.3997  0.186065 -424.244426 -424.236795 -424.235851 -424.276129  31.980 -1998.357631 -2012.233110 -2024.088010 -1855.369665
91366    gdb_91367                OC1CC2CC(O)C1O2       2.19961    1.987250    1.443650   3.2622   68.84 -0.2392  0.0508  0.2900   968.5566  0.161997 -460.167296 -460.159795 -460.158851 -460.199115  30.648 -1813.624629 -1825.803951 -1836.472859 -1683.824393
91367    gdb_91368               CC1CC2CC(C)C=C12       3.17392    1.148780    0.963070   0.3691   93.30 -0.2204  0.0254  0.2459  1348.7840  0.206481 -351.152482 -351.143600 -351.142656 -351.185752  35.060 -2213.671029 -2228.539855 -2241.580747 -2058.807456
91368    gdb_91369               CC1CC2CC(O)C2=C1       3.24556    1.156690    0.968480   1.4369   86.47 -0.2218  0.0190  0.2409  1293.9545  0.182947 -387.075050 -387.066412 -387.065468 -387.108145  33.853 -2028.748520 -2041.992725 -2053.847625 -1886.890070
91369    gdb_91370               CC1CC2CC(O)C=C12       3.21955    1.150790    0.965250   2.1194   85.75 -0.2310  0.0150  0.2461  1292.9125  0.183121 -387.077775 -387.069193 -387.068249 -387.110874  33.764 -2030.458482 -2043.737827 -2055.592727 -1888.602542
91370    gdb_91371               CC1CC2OC(C)C=C12       3.21010    1.223010    1.045780   1.4846   86.04 -0.2255  0.0111  0.2366  1249.3593  0.182271 -387.073955 -387.065291 -387.064347 -387.107124  33.623 -2028.061397 -2041.289287 -2053.144187 -1886.249383
91371    gdb_91372               CC1CN2CC(O)C2=N1       3.34636    1.242620    1.029270   2.4643   77.29 -0.2294  0.0126  0.2421  1203.4813  0.160522 -419.190873 -419.182559 -419.181614 -419.223757  31.716 -1804.220152 -1815.889309 -1826.557590 -1674.984046
91372    gdb_91373               CC1OC2CC(C)C=C12       3.28437    1.183260    1.013970   1.4859   85.53 -0.2348  0.0083  0.2431  1273.2290  0.182406 -387.070474 -387.061806 -387.060862 -387.103632  33.590 -2025.877038 -2039.102418 -2050.957318 -1884.058122
91373    gdb_91374               CC1OC2CC(O)C2=C1       3.26797    1.238400    1.056630   1.7392   79.24 -0.2281  0.0054  0.2336  1191.9915  0.158710 -422.995888 -422.987481 -422.986537 -423.028850  32.412 -1842.740419 -1854.351846 -1865.020754 -1713.913449
91374    gdb_91375               CC1OC2CC(O)C=C12       3.33586    1.191270    1.022760   2.4910   78.30 -0.2417  0.0053  0.2470  1215.4835  0.158915 -422.993315 -422.984898 -422.983954 -423.026275  32.385 -1841.125839 -1852.730990 -1863.399898 -1712.297613
91375    gdb_91376               OC1CC2CC(O)C=C12       3.29719    1.158080    0.970280   2.9878   78.94 -0.2325  0.0090  0.2415  1238.4012  0.159576 -423.000390 -422.992060 -422.991116 -423.033295  32.549 -1845.565465 -1857.225210 -1867.894118 -1716.702727
91376    gdb_91377                CC1CC2C(CN2C)O1       3.05465    1.302470    1.118130   1.2490   81.99 -0.2055  0.0800  0.2855  1202.1265  0.195133 -404.336154 -404.327519 -404.326575 -404.369225  33.588 -2043.646838 -2057.780851 -2070.228747 -1894.779741
91377    gdb_91378                CC1CC2C(O)CC2O1       2.40762    1.514400    1.319840   0.6855   76.87 -0.2415  0.0524  0.2939  1090.1330  0.183208 -424.222419 -424.213822 -424.212878 -424.255896  33.450 -1984.548041 -1997.817346 -2009.672246 -1842.673276
91378    gdb_91379                CC1CC2CC(C)CC12       2.98004    1.147380    0.974990   0.2094   92.20 -0.2745  0.0766  0.3512  1367.6923  0.230694 -352.371617 -352.362508 -352.361564 -352.405301  36.182 -2350.837594 -2367.341081 -2381.567965 -2182.862848
91379    gdb_91380                CC1CC2CC(C)OC12       2.78227    1.327490    1.090740   1.2577   85.42 -0.2418  0.0788  0.3206  1241.3316  0.206723 -388.300861 -388.291978 -388.291034 -388.334597  34.561 -2170.104335 -2184.971905 -2198.012797 -2015.277156
91380    gdb_91381                CC1CC2CC(O)C2C1       3.03370    1.156220    0.984320   1.6636   84.53 -0.2511  0.0681  0.3192  1308.4248  0.207342 -388.297897 -388.289117 -388.288173 -388.331192  34.892 -2168.244398 -2183.176602 -2196.217494 -2013.140488
91381    gdb_91382                CC1CC2CC(O)C2O1       2.31387    1.672960    1.373520   2.4545   77.41 -0.2340  0.0643  0.2983  1060.2133  0.183323 -424.219944 -424.211406 -424.210462 -424.252929  33.339 -1982.994956 -1996.301284 -2008.156184 -1840.811457
91382    gdb_91383                CC1CC2CC(O)CC12       2.26766    1.572290    1.349530   1.7680   83.85 -0.2544  0.0614  0.3159  1112.5235  0.207418 -388.296042 -388.287246 -388.286302 -388.329207  34.918 -2167.080369 -2182.002533 -2195.043425 -2011.894883
91383    gdb_91384                CC1CC2OC(C)CC12       2.42391    1.441370    1.266920   1.4435   84.26 -0.2345  0.0703  0.3048  1161.4636  0.206970 -388.296162 -388.287379 -388.286435 -388.329709  34.558 -2167.155670 -2182.085991 -2195.126883 -2012.209892
91384    gdb_91385                CC1CC2OC(C)OC12       2.87185    1.380940    1.158470   0.8993   78.36 -0.2504  0.0814  0.3317  1166.8299  0.182590 -424.230746 -424.222100 -424.221156 -424.264293  33.080 -1989.773308 -2003.011866 -2014.866766 -1847.942469
91385    gdb_91386                CC1OC2CC(C)CC12       2.99993    1.194640    1.038240   1.6959   85.11 -0.2386  0.0787  0.3173  1287.8870  0.206845 -388.299890 -388.291043 -388.290098 -388.333504  34.551 -2169.495023 -2184.385184 -2197.425449 -2014.591289
91386    gdb_91387                CC1OC2CC(C)OC12       2.80288    1.386820    1.165620   1.3744   78.39 -0.2480  0.0775  0.3254  1163.5109  0.182774 -424.227541 -424.218940 -424.217996 -424.261017  32.961 -1987.762142 -2001.028937 -2012.883837 -1845.886749
91387    gdb_91388                CC1OC2CC(O)C2O1       2.88157    1.438160    1.197680   1.7264   70.85 -0.2489  0.0692  0.3181  1096.3791  0.159404 -460.156883 -460.148693 -460.147749 -460.190248  31.473 -1807.090378 -1818.837347 -1829.506255 -1678.260270
91388    gdb_91389                CC1OC2CC(O)CC12       2.41505    1.655460    1.467000   2.5098   77.13 -0.2517  0.0750  0.3267  1030.4839  0.184642 -424.232250 -424.224351 -424.223407 -424.264153  32.278 -1990.717082 -2004.424388 -2016.279288 -1847.854618
91389    gdb_91390                OC1CC2CC(O)CC12       2.26995    1.749850    1.470800   3.2174   76.65 -0.2372  0.0576  0.2948  1016.5937  0.185123 -424.231475 -424.223654 -424.222709 -424.263259  32.441 -1990.230762 -2003.987015 -2015.841287 -1847.293625
91390    gdb_91391               CC1CC2CC(C1)C2=O       2.74817    1.311240    1.309210   2.8552   81.78 -0.2302 -0.0057  0.2245  1129.9283  0.184568 -387.115605 -387.107588 -387.106644 -387.147873  32.117 -2054.197147 -2067.831035 -2079.685935 -1911.819748
91391    gdb_91392               CC1CC2CC(O1)C2=O       2.89081    1.361830    1.353600   2.6346   75.38 -0.2340 -0.0215  0.2125  1070.5126  0.160058 -423.031973 -423.024137 -423.023192 -423.064105  30.912 -1865.384082 -1877.353816 -1888.022096 -1736.036279
91392    gdb_91393               CC1CC2NC(C1)C2=O       3.15195    1.352330    1.277790   1.7280   78.34 -0.2371 -0.0098  0.2273  1087.5075  0.173301 -403.150215 -403.142257 -403.141312 -403.182641  31.352 -1927.311062 -1940.092793 -1951.354070 -1791.410183
91393    gdb_91394               CC1CC2OC(C1)C2=O       3.14403    1.392170    1.325470   2.1462   74.13 -0.2478 -0.0215  0.2264  1051.9844  0.160369 -423.032470 -423.024656 -423.023712 -423.064716  30.610 -1865.695954 -1877.679493 -1888.348401 -1736.419687
91394    gdb_91395               CC1OC2CC(O1)C2=O       3.06750    1.404140    1.403520   1.6783   68.69 -0.2430 -0.0367  0.2063  1012.8568  0.135669 -458.952717 -458.945135 -458.944191 -458.984575  29.586 -1679.316995 -1689.668384 -1699.151300 -1562.912193
91395    gdb_91396               CN1CC2NC(C1)C2=O       2.42662    1.685150    1.493660   1.1227   75.20 -0.2098 -0.0086  0.2012   993.3078  0.161483 -419.180112 -419.172308 -419.171364 -419.212219  30.541 -1797.467528 -1809.456714 -1820.125623 -1667.743847
91396    gdb_91397               CN1CC2OC(C1)C2=O       2.40128    1.732130    1.514290   1.6085   71.18 -0.2120 -0.0229  0.1891   970.9053  0.148310 -439.061097 -439.053313 -439.052369 -439.093273  29.984 -1735.055482 -1746.168667 -1756.244579 -1612.112664
91397    gdb_91398               OC1CC2CC(C1)C2=O       3.03589    1.361120    1.306730   2.1237   74.12 -0.2365 -0.0159  0.2206  1051.6804  0.160559 -423.036011 -423.027939 -423.026995 -423.068711  31.207 -1867.917963 -1879.739605 -1890.408513 -1738.926585
91398    gdb_91399               OC1CC2NC(C1)C2=O       3.21572    1.410110    1.339610   1.0873   71.15 -0.2477 -0.0203  0.2274  1008.8810  0.150403 -439.082110 -439.074842 -439.073898 -439.113681  29.358 -1748.241329 -1759.678308 -1769.754220 -1624.918868
91399    gdb_91400               OC1CC2OC(C1)C2=O       3.22567    1.440360    1.373100   0.3618   67.02 -0.2580 -0.0309  0.2271   981.7768  0.137320 -458.962231 -458.955022 -458.954078 -458.993754  28.832 -1685.287116 -1695.872565 -1705.355481 -1568.672099
91400    gdb_91401               CC1CC2CC(C1)C=C2       2.78868    1.500070    1.329830   0.1208   88.70 -0.2309  0.0222  0.2531  1105.6383  0.209855 -351.185106 -351.177478 -351.176533 -351.216569  32.390 -2234.142883 -2249.798605 -2262.838870 -2078.145401
91401    gdb_91402               CC1CC2CC(O1)C=C2       2.89671    1.576140    1.399240   1.3346   81.89 -0.2386  0.0078  0.2464  1040.3043  0.185579 -387.106608 -387.099177 -387.098233 -387.137951  31.093 -2048.551449 -2062.553057 -2074.407957 -1905.593603
91402    gdb_91403               CC1CC2OC(C1)C=C2       2.91916    1.524360    1.355910   1.5728   81.55 -0.2346  0.0128  0.2473  1059.2835  0.185457 -387.108833 -387.101379 -387.100435 -387.140215  31.120 -2049.947656 -2063.934832 -2075.789732 -1907.014284
91403    gdb_91404               CC1CC2OC(O1)C=C2       3.03508    1.609830    1.430160   2.1734   74.37 -0.2509  0.0008  0.2516   993.0664  0.161431 -423.035319 -423.028125 -423.027181 -423.066538  29.626 -1867.483727 -1879.856322 -1890.525230 -1737.563008
91404    gdb_91405               CC1OC2CC(O1)C=C2       3.01343    1.653100    1.477190   1.5321   74.73 -0.2529 -0.0075  0.2453   976.6001  0.161534 -423.032099 -423.024916 -423.023972 -423.063250  29.653 -1865.463148 -1877.842645 -1888.511553 -1735.499759
91405    gdb_91406               OC1CC2CC(C1)C=C2       2.83389    1.515750    1.340560   1.3228   81.45 -0.2317  0.0184  0.2501  1051.1262  0.186319 -387.109188 -387.101776 -387.100832 -387.140501  31.255 -2050.170422 -2064.183953 -2076.038853 -1907.193751
91406    gdb_91407               OC1CC2OC(C1)C=C2       2.97055    1.539640    1.366650   2.3427   74.39 -0.2372  0.0087  0.2459  1005.2498  0.161884 -423.032530 -423.025297 -423.024353 -423.063757  29.976 -1865.733604 -1878.081726 -1888.750634 -1735.817906
91407    gdb_91408               CC1CC2CC(C2)C1=O       2.54565    1.662870    1.234680   2.9661   81.58 -0.2315 -0.0052  0.2263  1090.0712  0.184667 -387.118025 -387.110039 -387.109095 -387.150418  31.907 -2055.715719 -2069.369060 -2081.223960 -1913.416758
91408    gdb_91409               CC1CC2CC(O2)C1=O       2.41144    1.824860    1.349550   2.9149   74.01 -0.2272 -0.0211  0.2061  1012.0653  0.160648 -423.036900 -423.029089 -423.028145 -423.069464  30.448 -1868.475818 -1880.461240 -1891.130148 -1739.399100
91409    gdb_91410               CC1NC2CC(C2)C1=O       2.55898    1.721740    1.266980   3.1495   78.59 -0.2245 -0.0095  0.2150  1055.2366  0.172967 -403.155523 -403.147591 -403.146647 -403.187976  31.566 -1930.641880 -1943.439926 -1954.701830 -1794.757944
91410    gdb_91411               CC1OC2CC(C2)C1=O       2.53219    1.785970    1.302730   2.3336   75.00 -0.2383 -0.0160  0.2222  1023.5023  0.160084 -423.036401 -423.028560 -423.027616 -423.068866  30.747 -1868.162691 -1880.129288 -1890.798196 -1739.023849
91411    gdb_91412               CN1CC2CC(C2)C1=O       2.68092    1.710880    1.264890   3.6982   79.57 -0.2334  0.0344  0.2678  1052.7919  0.173841 -403.184659 -403.176770 -403.175825 -403.216937  30.721 -1948.924982 -1961.750011 -1973.011288 -1812.931232
91412    gdb_91413               CN1CC2CC(O2)C1=O       2.75597    1.738730    1.282960   3.8853   72.05 -0.2327  0.0156  0.2483  1010.5512  0.149644 -439.102315 -439.094621 -439.093676 -439.134488  29.364 -1760.920148 -1772.089809 -1782.165093 -1637.975448
91413    gdb_91414               OC1CC2CC(C2)C1=O       2.65005    1.686800    1.265820   3.1989   74.49 -0.2460 -0.0193  0.2267  1029.0037  0.161573 -423.044368 -423.036955 -423.036011 -423.076031  30.147 -1873.162056 -1885.397226 -1896.066134 -1743.519951
91414    gdb_91415               OC1CC2CC(O2)C1=O       2.71986    1.724590    1.287210   3.4282   67.46 -0.2425 -0.0340  0.2086   985.5272  0.137291 -458.962729 -458.955453 -458.954509 -458.994351  28.871 -1685.599616 -1696.143022 -1705.625938 -1569.046721
91415    gdb_91416                CC1C2CC(C2)CC1O       2.46678    1.603050    1.252330   1.3698   84.16 -0.2526  0.0723  0.3250  1115.5553  0.208482 -388.288849 -388.280489 -388.279545 -388.321192  34.263 -2162.566696 -2177.762454 -2190.803346 -2006.865398
91416    gdb_91417                CC1C2CC(CC1O)O2       2.42765    1.741190    1.344580   1.8085   76.98 -0.2328  0.0677  0.3004  1043.4851  0.184295 -424.218476 -424.210373 -424.209429 -424.250534  32.798 -1982.073773 -1995.653068 -2007.507968 -1839.308573
91417    gdb_91418                CC1CC2CC(C2)C1C       2.39393    1.586810    1.231540   0.1412   91.15 -0.2702  0.0758  0.3460  1171.5592  0.232058 -352.363331 -352.354829 -352.353884 -352.395687  35.386 -2345.638055 -2362.522439 -2376.748696 -2176.829976
91418    gdb_91419                CC1CC2CC(C2)C1O       2.45660    1.611550    1.254960   1.6215   84.01 -0.2532  0.0661  0.3193  1118.8810  0.208337 -388.292166 -388.283799 -388.282855 -388.324486  34.311 -2164.648144 -2179.839509 -2192.880401 -2008.932413
91419    gdb_91420                CC1CC2CC(O2)C1C       2.47102    1.632050    1.269100   1.6780   84.07 -0.2347  0.0796  0.3143  1117.3707  0.207909 -388.292302 -388.283984 -388.283039 -388.324551  33.992 -2164.733485 -2179.955598 -2192.995863 -2008.973201
91420    gdb_91421                CC1CC2CC(O2)C1O       2.57390    1.659060    1.312460   2.4640   76.88 -0.2417  0.0762  0.3180  1057.9250  0.184932 -424.223113 -424.215263 -424.214319 -424.254977  32.211 -1984.983532 -1998.721587 -2010.576487 -1842.096595
91421    gdb_91422                CC1OC2CC(C2)C1C       2.35361    1.737610    1.293430   1.3097   84.40 -0.2324  0.0791  0.3115  1102.1456  0.207480 -388.282408 -388.274002 -388.273058 -388.315005  34.252 -2158.524911 -2173.691804 -2186.732696 -2002.983000
91422    gdb_91423                CC1OC2CC(C2)C1O       2.50286    1.706180    1.309990   1.4956   77.46 -0.2354  0.0694  0.3048  1056.6530  0.183865 -424.213772 -424.205598 -424.204654 -424.245976  33.094 -1979.121970 -1992.656712 -2004.511612 -1836.448387
91423    gdb_91424                CC1OC2CN(C2)C1C       2.38254    1.809800    1.318630   0.2570   81.16 -0.2097  0.0760  0.2857  1067.2677  0.195741 -404.310822 -404.302554 -404.301610 -404.343382  33.444 -2027.750780 -2042.115089 -2054.562985 -1878.563026
91424    gdb_91425                OC1CC2CC(C2)C1O       2.44416    1.710550    1.324820   2.7108   76.72 -0.2472  0.0590  0.3062  1042.4461  0.185238 -424.219601 -424.211755 -424.210811 -424.251495  32.458 -1982.779720 -1996.520285 -2008.375185 -1839.911609
91425    gdb_91426                OC1CC2CC(O2)C1O       2.61039    1.682860    1.327310   3.7451   69.99 -0.2438  0.0682  0.3120  1007.5760  0.161165 -460.142494 -460.134823 -460.133879 -460.174248  31.164 -1798.061151 -1810.133797 -1820.802705 -1668.220126
91426    gdb_91427               CC1CC2CC(C2)C=C1       2.81892    1.454260    1.166730   0.3346   90.35 -0.2293  0.0210  0.2503  1171.5591  0.208859 -351.156583 -351.148553 -351.147609 -351.188633  33.242 -2216.244444 -2231.647907 -2244.688799 -2060.615309
91427    gdb_91428               CC1CC2CC(O2)C=C1       2.89421    1.495730    1.195170   1.8218   82.94 -0.2325  0.0047  0.2372  1119.2787  0.184747 -387.082923 -387.075117 -387.074173 -387.114905  31.754 -2033.688898 -2047.455190 -2059.310090 -1891.132031
91428    gdb_91429               CC1OC2CC(C2)C=C1       2.90481    1.549430    1.236450   1.0948   83.79 -0.2346  0.0134  0.2480  1097.0317  0.184143 -387.077922 -387.070047 -387.069103 -387.109915  32.130 -2030.550726 -2044.273720 -2056.128620 -1888.000761
91429    gdb_91430               OC1CC2CC(C2)C=C1       2.85946    1.469870    1.177120   1.3156   82.79 -0.2352  0.0160  0.2512  1115.2432  0.185184 -387.079914 -387.072084 -387.071139 -387.111816  32.156 -2031.800723 -2045.551956 -2057.406228 -1889.193656
91430    gdb_91431               OC1CC2CC(O2)C=C1       2.93983    1.511370    1.205360   2.6968   75.40 -0.2365 -0.0013  0.2351  1063.8053  0.161025 -423.005321 -422.997718 -422.996774 -423.037118  30.674 -1848.659712 -1860.775656 -1871.444564 -1719.101694
91431    gdb_91432               CC1CC2CC(C=O)C12       2.37419    1.512030    1.094110   2.7683   82.16 -0.2408 -0.0238  0.2171  1169.6173  0.182265 -387.071354 -387.062608 -387.061664 -387.105792  33.093 -2026.429246 -2039.605680 -2051.460580 -1885.413541
91432    gdb_91433               CC1CC2CC(C=O)N12       2.29281    1.632410    1.130760   3.1268   79.89 -0.2174 -0.0337  0.1838  1127.9671  0.170466 -403.103741 -403.095168 -403.094224 -403.137375  32.417 -1898.148209 -1910.544022 -1921.805926 -1763.005361
91433    gdb_91434               CC1CC2CN(C=O)C12       2.77991    1.328010    1.039870   4.2747   81.02 -0.2378  0.0267  0.2645  1200.5356  0.171560 -403.148924 -403.140365 -403.139421 -403.182772  31.953 -1926.500948 -1938.905546 -1950.167450 -1791.492387
91434    gdb_91435               CC1CC2OC(C=O)C12       2.21392    1.733420    1.263810   3.7287   75.21 -0.2430 -0.0265  0.2164  1063.2722  0.158212 -422.995154 -422.986737 -422.985793 -423.028713  31.470 -1842.279828 -1853.884979 -1864.553887 -1713.827480
91435    gdb_91436               CC1OC2CC(C=O)C12       2.46744    1.623900    1.169880   2.2133   75.04 -0.2437 -0.0270  0.2167  1083.2392  0.158131 -422.999624 -422.991161 -422.990217 -423.033153  31.585 -1845.084793 -1856.661079 -1867.329987 -1716.613620
91436    gdb_91437               CC1OC2CN(C=O)C12       3.01060    1.306580    1.062970   3.5498   74.08 -0.2470  0.0194  0.2664  1151.0694  0.147406 -439.073045 -439.064746 -439.063801 -439.106717  30.456 -1742.552960 -1753.342977 -1763.418262 -1620.548895
91437    gdb_91438               CN1CC2NC(C=O)C12       2.49045    1.459060    1.047020   3.6211   76.63 -0.2128 -0.0206  0.1921  1172.4079  0.158622 -419.151059 -419.142421 -419.141477 -419.184987  31.935 -1779.236509 -1790.702353 -1801.371261 -1650.655522
91438    gdb_91439               CN1CC2OC(C=O)C12       2.44080    1.549410    1.093810   3.3856   72.61 -0.2233 -0.0277  0.1956  1124.9603  0.145997 -439.032728 -439.024241 -439.023297 -439.066447  30.909 -1717.253680 -1727.925725 -1738.001637 -1595.279108
91439    gdb_91440               OC1CC2CC(C=O)C12       2.67485    1.613750    1.217510   3.0251   75.35 -0.2432 -0.0329  0.2104  1054.3156  0.159461 -423.003978 -422.995916 -422.994972 -423.036774  31.089 -1847.816967 -1859.644884 -1870.313792 -1718.885830
91440    gdb_91441               OC1CC2CN(C=O)C12       2.91856    1.332930    1.052790   3.5550   73.73 -0.2483  0.0150  0.2633  1146.7778  0.148381 -439.074612 -439.066513 -439.065568 -439.107847  30.438 -1743.536267 -1754.451786 -1764.527070 -1621.257980
91441    gdb_91442               OC1CC2OC(C=O)C12       2.27017    1.882770    1.355080   2.9567   67.84 -0.2511 -0.0396  0.2115   976.1892  0.135091 -458.924332 -458.916344 -458.915400 -458.957553  29.862 -1661.505153 -1671.601772 -1681.084688 -1545.955645
91442    gdb_91443               OC1CN2CC(C=O)C12       2.70853    1.650980    1.232650   1.8440   72.01 -0.2189 -0.0408  0.1782  1025.6079  0.147866 -439.036525 -439.028605 -439.027661 -439.069229  30.128 -1719.636331 -1730.664174 -1740.740086 -1597.024838
91443    gdb_91444               CC12CC(CC1O)C2=O       2.40809    1.719180    1.321180   2.9010   75.17 -0.2334 -0.0027  0.2307  1028.2746  0.159191 -423.036155 -423.027699 -423.026755 -423.068774  32.711 -1868.008324 -1879.589003 -1890.257911 -1738.966118
91444    gdb_91445               CC12NC(CC1O)C2=O       2.50944    1.721900    1.317040   1.4627   71.90 -0.2419 -0.0094  0.2324  1006.5215  0.148354 -439.079173 -439.071082 -439.070138 -439.111512  31.484 -1746.398335 -1757.318874 -1767.394786 -1623.557801
91445    gdb_91446               CC12OC(CC1O)C2=O       2.52150    1.731410    1.339700   1.3736   68.05 -0.2511 -0.0221  0.2290   987.5754  0.135133 -458.957627 -458.949543 -458.948598 -458.990040  31.043 -1682.398065 -1692.434444 -1701.916732 -1566.341530
91446    gdb_91447               CC1CC2CC1(C)C2=O       2.34835    1.677180    1.302610   2.8745   81.96 -0.2278  0.0013  0.2291  1083.9093  0.182933 -387.109887 -387.101247 -387.100302 -387.142595  33.852 -2050.609051 -2063.852001 -2075.706273 -1908.507755
91447    gdb_91448               CC1CC2CC1(O)C2=O       2.45565    1.689490    1.313980   2.0828   74.78 -0.2338 -0.0075  0.2264  1036.7797  0.159345 -423.035656 -423.027264 -423.026319 -423.068178  32.668 -1867.695197 -1879.316036 -1889.984317 -1738.592123
91448    gdb_91449               CC1CC2NC1(C)C2=O       2.46611    1.680690    1.292500   1.8804   79.00 -0.2334  0.0027  0.2361  1063.4296  0.171568 -403.151205 -403.142684 -403.141740 -403.183848  33.123 -1927.932296 -1940.360739 -1951.622643 -1792.167587
91449    gdb_91450               CC1CC2OC1(C)C2=O       2.47416    1.689780    1.316500   2.5136   74.99 -0.2431 -0.0098  0.2333  1043.6287  0.158434 -423.031170 -423.022668 -423.021724 -423.063916  32.602 -1864.880192 -1876.432005 -1887.100913 -1735.917680
91450    gdb_91451               CC1OC2CC1(C)C2=O       2.42266    1.709820    1.326190   2.7936   75.27 -0.2249 -0.0162  0.2087  1038.9385  0.158337 -423.024931 -423.016437 -423.015493 -423.057581  32.673 -1860.965163 -1872.521997 -1883.190905 -1731.942410
91451    gdb_91452               CC1OC2CC1(O)C2=O       2.52800    1.719470    1.339480   1.8338   68.19 -0.2302 -0.0255  0.2047   992.5826  0.134704 -458.948531 -458.940287 -458.939343 -458.980990  31.494 -1676.690243 -1686.626220 -1696.109136 -1560.662574
91452    gdb_91453               CN1CC2CC1(C)C2=O       2.43105    1.730260    1.347290   3.1917   79.20 -0.2088 -0.0047  0.2041  1043.6510  0.170745 -403.136868 -403.128340 -403.127396 -403.169473  33.167 -1918.935700 -1931.359750 -1942.621654 -1783.147145
91453    gdb_91454               OC1CC2CC1(O)C2=O       2.48864    1.724160    1.343980   4.3905   67.98 -0.2351 -0.0072  0.2279   981.9464  0.135896 -458.959867 -458.951903 -458.950959 -458.991944  31.253 -1683.803685 -1693.915365 -1703.398281 -1567.536307
91454    gdb_91455               CC12CC(CC1O)C=C2       2.40421    1.902320    1.400710   1.4202   81.75 -0.2332  0.0186  0.2518  1011.9672  0.184211 -387.102940 -387.094929 -387.093985 -387.134699  33.141 -2046.249746 -2059.887399 -2071.742299 -1903.552944
91455    gdb_91456               CC12OC(CC1O)C=C2       2.48440    1.970400    1.444250   1.6247   74.20 -0.2381  0.0050  0.2430   962.2043  0.160395 -423.029369 -423.021721 -423.020777 -423.060969  31.411 -1863.750048 -1875.837754 -1886.506662 -1734.068411
91456    gdb_91457               CC1CC2CC1(C)C=C2       2.33640    1.857780    1.369650   0.2274   88.84 -0.2302  0.0244  0.2546  1068.1789  0.207910 -351.176176 -351.168013 -351.167069 -351.207978  34.247 -2228.539228 -2243.859232 -2256.900124 -2072.754471
91457    gdb_91458               CC1CC2CC1(O)C=C2       2.42518    1.872060    1.395360   1.1902   81.58 -0.2353  0.0161  0.2514  1017.3396  0.184311 -387.103031 -387.095119 -387.094175 -387.134634  33.104 -2046.306849 -2060.006625 -2071.861526 -1903.512156
91458    gdb_91459               CC1CC2OC1(C)C=C2       2.43317    1.920510    1.416680   1.4887   81.46 -0.2417  0.0146  0.2562  1016.4943  0.183657 -387.102185 -387.094217 -387.093273 -387.133930  32.902 -2045.775976 -2059.440612 -2071.295512 -1903.070390
91459    gdb_91460               CC1OC2CC1(C)C=C2       2.37320    1.948580    1.413760   1.4199   81.91 -0.2345  0.0114  0.2459  1015.4523  0.183597 -387.099057 -387.091087 -387.090143 -387.130731  32.939 -2043.813128 -2057.476509 -2069.331409 -1901.062988
91460    gdb_91461               CC1OC2CC1(O)C=C2       2.46030    1.961750    1.440040   2.1401   74.80 -0.2369  0.0033  0.2402   965.8287  0.159948 -423.024036 -423.016311 -423.015367 -423.055517  31.803 -1860.403543 -1872.442930 -1883.111838 -1730.647232
91461    gdb_91462               CC1OC2OC1(C)C=C2       2.46783    2.023050    1.463660   1.6857   74.43 -0.2425  0.0025  0.2450   964.1081  0.159282 -423.028886 -423.021111 -423.020167 -423.060496  31.562 -1863.446961 -1875.454974 -1886.123882 -1733.771599
91462    gdb_91463               OC1CC2CC1(O)C=C2       2.50616    1.916030    1.428890   2.6359   74.21 -0.2307  0.0159  0.2466   960.4965  0.161133 -423.031811 -423.024283 -423.023339 -423.063134  31.530 -1865.282425 -1877.445432 -1888.114340 -1735.426968
91463    gdb_91464               CC1CC2CC1(C2)C#C       2.48064    1.620980    1.202990   0.6910   88.74 -0.2518  0.0483  0.3001  1113.5709  0.183418 -349.922437 -349.914133 -349.913189 -349.954732  33.843 -2069.658341 -2083.112762 -2094.967662 -1927.553908
91464    gdb_91465               CC1CC2CC1(C2)C#N       2.47384    1.637820    1.211170   4.2411   83.01 -0.2984  0.0288  0.3272  1086.9506  0.173293 -366.030803 -366.022860 -366.021916 -366.062941  31.694 -1989.054810 -2001.846581 -2013.108485 -1853.229232
91465    gdb_91466               CC1CC2CC1(N2)C#N       2.52855    1.670110    1.233210   4.1391   79.69 -0.2523  0.0122  0.2645  1057.8732  0.161692 -382.065078 -382.057240 -382.056296 -382.097148  31.045 -1861.958510 -1873.926989 -1884.595897 -1732.467635
91466    gdb_91467               CC1CC2CC1(O2)C#C       2.57236    1.679560    1.239510   1.7403   81.30 -0.2477  0.0211  0.2688  1061.1875  0.158997 -385.841781 -385.833655 -385.832711 -385.873993  32.533 -1882.712743 -1894.501127 -1905.170035 -1753.671164
91467    gdb_91468               CC1CC2CC1(O2)C#N       2.56731    1.697030    1.247610   4.5874   75.70 -0.2710 -0.0004  0.2706  1035.4696  0.148684 -401.946572 -401.938784 -401.937840 -401.978632  30.504 -1799.865867 -1810.977169 -1821.053081 -1677.106281
91468    gdb_91469               CC1CN2CC1(C2)C#N       2.52210    1.645880    1.212720   3.0669   79.25 -0.2478  0.0184  0.2662  1065.6916  0.161794 -382.056153 -382.048346 -382.047402 -382.088237  30.780 -1856.357992 -1868.345924 -1879.014832 -1726.875903
91469    gdb_91470               CC1OC2CC1(C2)C#C       2.57280    1.638090    1.225490   1.0584   81.62 -0.2422  0.0399  0.2821  1066.8005  0.159112 -385.842041 -385.833954 -385.833009 -385.874199  32.528 -1882.875895 -1894.688752 -1905.357032 -1753.800431
91470    gdb_91471               CC1OC2CC1(C2)C#N       2.56594    1.654020    1.233290   2.9421   76.12 -0.2601  0.0193  0.2794  1040.7194  0.148915 -401.948885 -401.941159 -401.940214 -401.980879  30.403 -1801.317295 -1812.467503 -1822.542787 -1678.516294
91471    gdb_91472               CN1CC2CC1(C2)C#N       2.60774    1.685620    1.255920   4.3218   80.01 -0.2250  0.0240  0.2489  1043.0520  0.161269 -382.056615 -382.048817 -382.047873 -382.088579  30.925 -1856.647901 -1868.641481 -1879.310389 -1727.090511
91472    gdb_91473               NC1CC2CC1(N2)C#N       2.58056    1.675090    1.246780   3.6590   76.35 -0.2426  0.0096  0.2522  1029.2378  0.151162 -398.111828 -398.104224 -398.103280 -398.143680  30.383 -1742.690384 -1753.916520 -1763.992432 -1619.440087
91473    gdb_91474               NC1CC2CC1(O2)C#N       2.61799    1.702680    1.260780   3.8128   72.44 -0.2460 -0.0032  0.2428  1007.4058  0.138089 -417.992564 -417.984990 -417.984046 -418.024436  29.878 -1680.122090 -1690.478498 -1699.961414 -1563.621906
91474    gdb_91475               NC1CN2CC1(C2)C#N       2.60735    1.651970    1.231420   3.3237   75.95 -0.2445  0.0191  0.2636  1034.1100  0.151064 -398.100956 -398.093317 -398.092373 -398.132868  30.208 -1735.868107 -1747.072280 -1757.148192 -1612.655459
91475    gdb_91476               OC1CC2CC1(C2)C#C       2.58635    1.627860    1.228440   1.8369   81.88 -0.2497  0.0510  0.3007  1063.1138  0.159711 -385.846356 -385.838240 -385.837295 -385.878547  32.696 -1885.583596 -1897.378256 -1908.046536 -1756.528840
91476    gdb_91477               OC1CC2CC1(C2)C#N       2.58518    1.644490    1.238470   5.1536   76.25 -0.2779  0.0313  0.3092  1035.7152  0.149543 -401.954688 -401.946921 -401.945976 -401.986731  30.567 -1804.958730 -1816.083210 -1826.158494 -1682.188477
91477    gdb_91478               OC1CC2CC1(N2)C#N       2.64348    1.672260    1.260940   5.0116   72.67 -0.2613  0.0075  0.2687  1006.3349  0.138622 -417.991602 -417.984256 -417.983311 -418.023262  29.305 -1679.518426 -1690.017906 -1699.500195 -1562.885211
91478    gdb_91479               OC1CC2CC1(O2)C#C       2.68284    1.683260    1.265720   2.0376   74.33 -0.2472  0.0156  0.2628  1010.7801  0.135800 -421.767422 -421.759731 -421.758787 -421.799302  30.919 -1699.718568 -1710.002186 -1719.485102 -1583.583595
91479    gdb_91480               OC1CC2CC1(O2)C#N       2.67632    1.700440    1.273140   5.0462   68.80 -0.2693 -0.0061  0.2631   985.7421  0.125467 -437.871242 -437.863895 -437.862951 -437.902951  28.889 -1616.262381 -1625.872681 -1634.762601 -1506.397478
91480    gdb_91481               OC1CN2CC1(C2)C#C       2.64777    1.639850    1.231700   1.9276   77.97 -0.2310  0.0322  0.2632  1038.4213  0.148645 -401.875953 -401.868157 -401.867213 -401.907906  31.416 -1755.551809 -1766.658091 -1776.734003 -1632.725080
91481    gdb_91482               OC1CN2CC1(C2)C#N       2.63254    1.654760    1.237700   2.1567   72.46 -0.2507  0.0131  0.2639  1013.8781  0.138372 -417.982367 -417.974922 -417.973978 -418.014150  29.362 -1673.723380 -1684.160737 -1693.643653 -1557.167349
91482    gdb_91483               CC1CC2CC1(C2)C=O       2.39407    1.590360    1.187790   2.8359   82.63 -0.2434 -0.0216  0.2218  1120.7343  0.183577 -387.096711 -387.088411 -387.087467 -387.129595  32.548 -2042.340992 -2055.797295 -2067.652195 -1900.350138
91483    gdb_91484               CC1CC2CC1(O2)C=O       2.49175    1.686150    1.259730   2.5541   74.92 -0.2552 -0.0388  0.2164  1048.5865  0.158899 -423.018222 -423.010014 -423.009070 -423.051061  31.459 -1856.755205 -1868.491506 -1879.160414 -1727.851052
91484    gdb_91485               CC1OC2CC1(C2)C=O       2.49745    1.618110    1.230960   1.5912   75.73 -0.2480 -0.0309  0.2171  1062.7093  0.159094 -423.016680 -423.008554 -423.007610 -423.049462  31.301 -1855.787586 -1867.575343 -1878.244251 -1726.847665
91485    gdb_91486               OC1CC2CC1(C2)C=O       2.47444    1.596570    1.200130   3.3329   75.38 -0.2426 -0.0235  0.2190  1071.8916  0.159866 -423.022656 -423.014567 -423.013622 -423.055361  31.436 -1859.537580 -1871.348555 -1882.016835 -1730.549340
91486    gdb_91487               OC1CC2CC1(O2)C=O       2.59461    1.701480    1.295280   4.1122   68.27 -0.2513 -0.0329  0.2184   995.9838  0.135674 -458.942537 -458.934803 -458.933859 -458.974946  29.777 -1672.928954 -1683.184961 -1692.667877 -1556.869909
91487    gdb_91488               OC1CN2CC1(C2)C=O       2.54544    1.619380    1.216450   3.1274   72.18 -0.2296 -0.0272  0.2024  1043.1357  0.148323 -439.048523 -439.040527 -439.039583 -439.081189  30.556 -1727.165184 -1738.145337 -1748.221249 -1604.529845
91488    gdb_91489                CC1CC2CC11CCC21       2.40147    1.796140    1.441030   0.1209   89.93 -0.2298  0.0826  0.3124  1053.5515  0.208543 -351.076876 -351.069278 -351.068333 -351.108227  32.584 -2166.227584 -2181.902131 -2194.942396 -2010.159821
91489    gdb_91490                CC1CC2CC11COC21       2.47078    1.821600    1.460550   1.7772   82.26 -0.2433  0.0568  0.3001  1008.8205  0.184338 -386.985965 -386.978538 -386.977594 -387.017271  31.154 -1972.846880 -1986.850999 -1998.705899 -1829.865817
91490    gdb_91491                CC1CC2CC11OCC21       2.44375    1.853270    1.454780   1.7704   82.13 -0.2357  0.0592  0.2949  1008.8702  0.184434 -386.983237 -386.975814 -386.974870 -387.014518  31.257 -1971.135036 -1985.141664 -1996.996564 -1828.138285
91491    gdb_91492                CC1CC2OC11CCC21       2.52434    1.816040    1.467300   1.8529   82.44 -0.2323  0.0587  0.2910  1008.9802  0.183806 -386.989249 -386.981723 -386.980779 -387.020601  31.650 -1974.907620 -1988.849615 -2000.704515 -1831.955422
91492    gdb_91493                CC1CC2OC11COC21       2.58683    1.830530    1.474210   0.6507   75.22 -0.2479  0.0263  0.2742   970.0360  0.159384 -422.892056 -422.884653 -422.883709 -422.923426  30.344 -1777.584905 -1789.826350 -1800.495258 -1647.758940
91493    gdb_91494                CC1CN2CC11OCC21       2.48085    1.883660    1.462380   0.8482   78.59 -0.2205  0.0369  0.2573   985.7137  0.172387 -403.000726 -402.993317 -402.992373 -403.032026  30.796 -1833.505369 -1846.631603 -1857.893507 -1696.897915
91494    gdb_91495                CC1OC2CC11CCC21       2.54518    1.801380    1.471350   1.5945   82.80 -0.2285  0.0707  0.2992  1007.7667  0.184170 -386.999012 -386.991595 -386.990650 -387.030269  31.312 -1981.033990 -1995.044384 -2006.898656 -1838.022179
91495    gdb_91496                CC1OC2CC11COC21       2.62279    1.828830    1.490730   2.3311   75.22 -0.2335  0.0439  0.2773   963.1439  0.159938 -422.907218 -422.899994 -422.899050 -422.938387  29.868 -1787.099196 -1799.452966 -1810.121874 -1657.147103
91496    gdb_91497                CC1OC2CC11OCC21       2.58926    1.858280    1.484820   0.9008   75.24 -0.2395  0.0440  0.2835   963.3796  0.159949 -422.903605 -422.896356 -422.895412 -422.934794  30.014 -1784.832006 -1797.170088 -1807.838996 -1654.892463
91497    gdb_91498                CN1CC2CC11COC21       2.52398    1.934240    1.530120   2.3764   79.58 -0.2018  0.0567  0.2585   963.0202  0.172066 -403.016913 -403.009562 -403.008618 -403.048172  30.405 -1843.662858 -1856.825486 -1868.087390 -1707.029675
91498    gdb_91499                OC1CC2CC11CCC21       2.49634    1.804540    1.477620   1.2548   82.98 -0.2344  0.0731  0.3075   998.9404  0.184834 -387.002603 -386.995234 -386.994290 -387.033775  31.433 -1983.287375 -1997.327889 -2009.182789 -1840.222226
91499    gdb_91500                OC1CC2CC11COC21       2.56836    1.830360    1.499590   1.3620   75.29 -0.2463  0.0552  0.3015   953.9255  0.160690 -422.911730 -422.904531 -422.903586 -422.942874  29.982 -1789.930517 -1802.299974 -1812.968255 -1659.962735
91500    gdb_91501                OC1CC2CC11OCC21       2.56376    1.842270    1.484930   1.2875   74.94 -0.2365  0.0499  0.2863   956.2840  0.160874 -422.909732 -422.902614 -422.901670 -422.940749  29.984 -1788.676754 -1801.097040 -1811.765948 -1658.629279
91501    gdb_91502                OC1CC2NC11COC21       2.64028    1.828260    1.506270   2.3743   72.11 -0.2381  0.0336  0.2717   933.0044  0.149231 -438.943911 -438.936950 -438.936006 -438.974872  29.152 -1661.520213 -1673.149837 -1683.225749 -1537.814971
91502    gdb_91503                OC1CC2OC11CCC21       2.62373    1.827270    1.509160   2.2450   75.27 -0.2418  0.0492  0.2910   953.1578  0.160757 -422.916810 -422.909777 -422.908833 -422.947740  29.930 -1793.118263 -1805.591887 -1816.260795 -1663.016194
91503    gdb_91504                OC1CC2OC11CNC21       2.67406    1.839840    1.520510   2.4691   72.03 -0.2414  0.0300  0.2714   929.9164  0.149201 -438.946395 -438.939436 -438.938491 -438.977326  29.241 -1663.078945 -1674.709824 -1684.785109 -1539.354878
91504    gdb_91505                OC1CC2OC11COC21       2.69114    1.839910    1.516300   1.1494   68.20 -0.2533  0.0160  0.2693   914.5392  0.136177 -458.818555 -458.811600 -458.810656 -458.849550  28.735 -1595.129133 -1605.873970 -1615.356886 -1478.182791
91505    gdb_91506                OC1CN2CC11OCC21       2.60960    1.871480    1.493220   1.0950   71.50 -0.2240  0.0308  0.2548   932.9487  0.148678 -438.927256 -438.920150 -438.919206 -438.958270  29.582 -1651.069050 -1662.607686 -1672.683598 -1527.397067
91506    gdb_91507               CC(=O)C12CC1CC2O       2.50077    1.443810    1.109630   3.7057   76.91 -0.2361 -0.0106  0.2255  1149.2263  0.157660 -423.020076 -423.010992 -423.010048 -423.054088  33.914 -1857.918607 -1869.105210 -1879.774118 -1729.750521
91507    gdb_91508               CC(=O)C12CN1CC2O       2.64083    1.435750    1.106900   1.2844   72.91 -0.2431 -0.0262  0.2168  1132.4422  0.146082 -439.056833 -439.047878 -439.046934 -439.090735  32.998 -1732.379784 -1742.758155 -1752.834067 -1610.520046
91508    gdb_91509               CC(=O)C12NC1CC2O       2.60895    1.398680    1.135040   1.9625   73.40 -0.2460 -0.0291  0.2169  1128.2757  0.146667 -439.063822 -439.055048 -439.054104 -439.097555  32.670 -1736.765444 -1747.257395 -1757.333307 -1614.799658
91509    gdb_91510               CC(=O)C12OC1CC2O       2.70682    1.371900    1.146190   3.1740   69.38 -0.2511 -0.0330  0.2182  1118.1971  0.133339 -458.942045 -458.933200 -458.932256 -458.976064  32.298 -1672.620219 -1682.179064 -1691.661980 -1557.571464
91510    gdb_91511               CC1CC2CC12C(C)=O       2.43643    1.413140    1.098710   2.8781   83.69 -0.2356 -0.0105  0.2251  1203.5310  0.181090 -387.094134 -387.084762 -387.083818 -387.128374  35.243 -2040.723901 -2053.507515 -2065.362415 -1899.583950
91511    gdb_91512               CC1CC2CC12C(N)=O       2.51633    1.429800    1.103260   3.4374   79.73 -0.2393  0.0264  0.2657  1170.8360  0.171009 -403.164782 -403.155671 -403.154727 -403.198491  34.790 -1936.451986 -1948.510199 -1959.772103 -1801.356201
91512    gdb_91513               CC1CC2NC12C(C)=O       2.52158    1.397780    1.120500   2.7608   80.83 -0.2326 -0.0222  0.2104  1179.4765  0.169800 -403.135911 -403.126706 -403.125762 -403.169913  34.350 -1918.335174 -1930.334401 -1941.596305 -1783.423249
91513    gdb_91514               CC1CC2NC12C(N)=O       2.60714    1.418580    1.121620   3.4152   76.65 -0.2297  0.0149  0.2447  1146.6342  0.159609 -419.206593 -419.197566 -419.196622 -419.240215  34.015 -1814.084593 -1825.306337 -1835.975245 -1685.311589
91514    gdb_91515               CC1CC2OC12C(C)=O       2.61399    1.391610    1.127110   2.0796   76.62 -0.2487 -0.0273  0.2215  1165.4782  0.156588 -423.017782 -423.008527 -423.007583 -423.052093  33.862 -1856.479101 -1867.558400 -1878.227308 -1728.498641
91515    gdb_91516               CC1CC2OC12C(N)=O       2.64229    1.401530    1.154110   2.2435   72.48 -0.2497  0.0082  0.2579  1127.0932  0.146685 -439.090607 -439.081745 -439.080800 -439.124161  33.278 -1753.573273 -1764.010003 -1774.085287 -1631.495162
91516    gdb_91517               CC1CN2CC12C(C)=O       2.53307    1.443120    1.102390   2.2967   79.82 -0.2382 -0.0217  0.2165  1180.5451  0.169515 -403.130761 -403.121528 -403.120583 -403.164806  34.357 -1915.103502 -1927.085159 -1938.346436 -1780.218560
91517    gdb_91518               CC1CN2CC12C(N)=O       2.55045    1.484670    1.119420   2.3099   75.54 -0.2403  0.0188  0.2591  1138.7449  0.159816 -419.202954 -419.194160 -419.193215 -419.236388  33.483 -1811.801088 -1823.169041 -1833.837322 -1682.910112
91518    gdb_91519       CC1[NH2+]C2CC12C([O-])=O       2.55766    1.457610    1.134690  13.0545   73.28 -0.1777 -0.0089  0.1689  1115.0972  0.147707 -439.027794 -439.019214 -439.018270 -439.061354  32.047 -1714.157550 -1724.771237 -1734.847149 -1592.083204
91519    gdb_91520               CC1OC2CC12C(C)=O       2.57783    1.394990    1.099620   2.1393   76.61 -0.2426 -0.0188  0.2238  1165.2050  0.156756 -423.012073 -423.002950 -423.002006 -423.046126  33.817 -1852.896653 -1864.058783 -1874.727691 -1724.754295
91520    gdb_91521               CC1OC2CC12C(N)=O       2.67097    1.410180    1.100790   3.2184   72.55 -0.2443  0.0179  0.2622  1133.8619  0.146453 -439.082129 -439.073162 -439.072218 -439.115892  33.496 -1748.253252 -1758.624093 -1768.700005 -1626.306290
91521    gdb_91522               CN1CC2CC12C(C)=O       2.49235    1.491900    1.151510   2.7903   80.72 -0.2182 -0.0138  0.2044  1147.4572  0.169104 -403.126429 -403.117169 -403.116225 -403.160532  34.415 -1912.385133 -1924.349847 -1935.611751 -1777.536587
91522    gdb_91523               CN1CC2CC12C(N)=O       2.56976    1.503010    1.177630   3.3050   76.78 -0.2235  0.0214  0.2449  1108.9798  0.159554 -419.200175 -419.191444 -419.190500 -419.233304  33.502 -1810.057241 -1821.464727 -1832.133635 -1680.974874
91523    gdb_91524        C[NH+]1CC2CC12C([O-])=O       2.56890    1.512550    1.199390   4.8799   72.63 -0.2440  0.0033  0.2473  1082.7762  0.147702 -439.079269 -439.070961 -439.070016 -439.112149  31.465 -1746.458576 -1757.242946 -1767.318230 -1623.957524
91524    gdb_91525               NC(=O)C12CC1CC2O       2.54977    1.488760    1.113560   3.7920   72.86 -0.2389  0.0268  0.2657  1113.2370  0.147870 -439.091431 -439.082742 -439.081798 -439.124915  33.104 -1754.090340 -1764.635629 -1774.711541 -1631.968304
91525    gdb_91526               NC(=O)C12CN1CC2O       2.66414    1.472640    1.128060   1.8208   68.69 -0.2466  0.0136  0.2601  1089.9493  0.136275 -455.129488 -455.120967 -455.120023 -455.162746  32.175 -1629.367279 -1639.128809 -1648.611725 -1513.480799
91526    gdb_91527               NC(=O)C12NC1CC2O       2.69121    1.432310    1.131380   1.8216   69.27 -0.2440  0.0071  0.2511  1094.7197  0.136706 -455.134974 -455.126488 -455.125544 -455.168438  32.105 -1632.809793 -1642.593286 -1652.076202 -1517.052581
91527    gdb_91528               NC(=O)C12OC1CC2O       2.69726    1.493170    1.127800   2.4209   65.14 -0.2470  0.0008  0.2478  1071.7049  0.123688 -475.010481 -475.002070 -475.001125 -475.043916  31.433 -1566.960254 -1575.902257 -1584.791550 -1457.922408
91528    gdb_91529       [NH3+]C1CC2CC12C([O-])=O       2.46902    1.552210    1.123280   5.6152   72.35 -0.2515  0.0169  0.2684  1101.8176  0.148965 -439.090101 -439.081807 -439.080862 -439.123098  31.787 -1753.255753 -1764.048908 -1774.124193 -1630.828120
91529    gdb_91530       [NH3+]C1CC2NC12C([O-])=O       2.57106    1.556840    1.138950   4.5359   69.21 -0.2480  0.0008  0.2488  1073.8405  0.137665 -455.130093 -455.121953 -455.121009 -455.163083  30.866 -1629.746922 -1639.747533 -1649.230449 -1513.692270
91530    gdb_91531       [NH3+]C1CC2OC12C([O-])=O       2.63153    1.559110    1.149720   5.7264   65.25 -0.2557 -0.0067  0.2490  1054.7622  0.124598 -475.007904 -474.999867 -474.998922 -475.040743  30.221 -1565.343163 -1574.519855 -1583.409147 -1455.931322
91531    gdb_91532       [NH3+]C1CN2CC12C([O-])=O       2.48300    1.583020    1.131300   6.3964   69.03 -0.2523  0.0043  0.2566  1078.9634  0.137179 -455.121864 -455.113689 -455.112745 -455.154807  30.975 -1624.583150 -1634.561799 -1644.044715 -1508.499006
91532    gdb_91533                CC1CC2CC12C1CC1       2.77855    1.281940    1.053060   0.3447   89.69 -0.2332  0.0915  0.3247  1265.6435  0.206249 -351.118573 -351.109655 -351.108711 -351.152345  35.098 -2192.392827 -2207.239062 -2220.279954 -2037.844263
91533    gdb_91534                CC1CC2CC12C1CO1       2.52850    1.386070    1.159350   1.4996   82.66 -0.2435  0.0799  0.3233  1174.5245  0.182331 -387.042437 -387.033793 -387.032849 -387.075789  33.355 -2008.283569 -2021.524009 -2033.378909 -1866.586389
91534    gdb_91535                CC1CC2CC12N1CC1       2.82378    1.352000    1.105400   0.8607   86.59 -0.2165  0.0909  0.3074  1207.1150  0.194162 -367.150624 -367.141857 -367.140913 -367.184350  34.280 -2063.900946 -2077.952755 -2090.400651 -1915.700891
91535    gdb_91536                CC1CC2NC12C1CN1       2.92099    1.304800    1.077480   1.8098   82.71 -0.2261  0.0671  0.2931  1206.1713  0.183806 -383.198738 -383.190125 -383.189181 -383.232290  33.290 -1945.488743 -1958.748008 -1970.602908 -1803.556875
91536    gdb_91537                CC1CC2NC12C1CO1       2.62166    1.379120    1.162120   0.9783   79.47 -0.2263  0.0731  0.2994  1153.6073  0.170751 -403.081840 -403.073299 -403.072355 -403.115183  32.645 -1884.405134 -1896.821028 -1908.082932 -1749.079681
91537    gdb_91538                CC1CC2OC12C1CC1       2.98979    1.319720    1.090220   1.7138   82.56 -0.2381  0.0843  0.3224  1203.4162  0.182099 -387.047499 -387.038847 -387.037903 -387.080827  33.580 -2011.460019 -2024.695439 -2036.550339 -1869.747779
91538    gdb_91539                CC1CC2OC12C1CN1       3.03828    1.325570    1.097940   2.2305   78.83 -0.2384  0.0697  0.3081  1175.6852  0.171035 -403.086985 -403.078482 -403.077538 -403.120261  32.551 -1887.633668 -1900.073407 -1911.335311 -1752.266172
91539    gdb_91540                CC1CC2OC12C1CO1       2.68344    1.382430    1.163190   0.4979   75.34 -0.2502  0.0655  0.3157  1136.1084  0.157895 -422.966820 -422.958338 -422.957394 -423.000220  31.977 -1824.499988 -1836.064351 -1846.733259 -1695.947867
91540    gdb_91541                CC1CN2CC12C1CN1       2.84653    1.310230    1.070500   1.6390   82.36 -0.2344  0.0641  0.2985  1211.8979  0.183708 -383.196533 -383.187914 -383.186969 -383.230240  33.119 -1944.105086 -1957.360586 -1969.214858 -1802.270481
91541    gdb_91542                CC1CN2CC12C1CO1       3.06967    1.242500    1.122680   2.6755   78.43 -0.2329  0.0745  0.3074  1185.9114  0.170746 -403.079383 -403.070865 -403.069920 -403.112765  32.373 -1882.863345 -1895.293671 -1906.554947 -1747.562364
91542    gdb_91543                CC1OC2CC12C1CC1       2.94105    1.266290    1.051820   1.8028   82.22 -0.2235  0.0854  0.3089  1227.5313  0.182092 -387.037246 -387.028589 -387.027645 -387.070857  33.628 -2005.026169 -2018.258452 -2030.113352 -1863.491514
91543    gdb_91544                CC1OC2CC12C1CO1       2.66963    1.377970    1.156030   2.4391   75.32 -0.2336  0.0702  0.3037  1136.3296  0.158041 -422.959573 -422.951153 -422.950209 -422.992868  31.928 -1819.952430 -1831.555699 -1842.224607 -1691.334420
91544    gdb_91545                CC1OC2CC12N1CC1       3.03366    1.316210    1.101650   2.2182   79.22 -0.2275  0.0828  0.3104  1174.2344  0.169912 -403.068111 -403.059582 -403.058638 -403.101597  32.878 -1875.790063 -1888.213487 -1899.475391 -1740.554344
91545    gdb_91546                OC1CC2CC12C1CC1       2.86170    1.305760    1.075370   1.3326   82.84 -0.2378  0.0784  0.3161  1206.9982  0.182752 -387.044307 -387.035624 -387.034680 -387.078060  33.827 -2009.457010 -2022.672978 -2034.527878 -1868.011462
91546    gdb_91547                OC1CC2CC12C1CN1       2.88509    1.323890    1.089300   2.1220   79.24 -0.2338  0.0717  0.3055  1174.1951  0.171751 -403.084641 -403.076121 -403.075176 -403.118386  32.775 -1886.162787 -1898.591858 -1909.853134 -1751.089592
91547    gdb_91548                OC1CC2CC12C1CO1       2.62795    1.410820    1.186560   0.9953   75.82 -0.2474  0.0713  0.3187  1116.1973  0.158918 -422.969191 -422.960822 -422.959877 -423.002308  32.054 -1825.987812 -1837.623083 -1848.291364 -1697.258105
91548    gdb_91549                OC1CC2CC12N1CC1       2.86067    1.406440    1.135100   0.4888   79.86 -0.2133  0.0775  0.2907  1142.0451  0.170813 -403.076265 -403.067748 -403.066804 -403.109923  32.959 -1880.906772 -1893.337725 -1904.599629 -1745.778984
91549    gdb_91550                OC1CC2NC12C1CC1       3.01495    1.299590    1.090040   2.7054   78.97 -0.2279  0.0703  0.2982  1179.3237  0.171834 -403.087871 -403.079542 -403.078598 -403.121515  32.569 -1888.189641 -1900.738566 -1912.000470 -1753.053068
91550    gdb_91551                OC1CC2NC12C1CN1       2.95226    1.364200    1.132000   2.9580   75.15 -0.2409  0.0699  0.3108  1127.9480  0.160904 -419.126634 -419.118485 -419.117540 -419.160257  31.436 -1763.909601 -1775.682298 -1786.350578 -1635.137224
91551    gdb_91552                OC1CC2NC12C1CO1       2.74375    1.397720    1.195630   2.5047   72.11 -0.2381  0.0655  0.3036  1092.7573  0.147857 -439.010932 -439.002886 -439.001942 -439.043845  30.837 -1703.576493 -1714.525270 -1724.601182 -1581.096149
91552    gdb_91553                OC1CC2OC12C1CC1       3.11364    1.320260    1.105120   1.8908   75.31 -0.2420  0.0766  0.3186  1152.3103  0.159007 -422.973633 -422.965409 -422.964464 -423.006711  31.929 -1828.775207 -1840.501467 -1851.169748 -1700.021027
91553    gdb_91554                OC1CC2OC12C1CN1       3.17051    1.321430    1.110210   2.7708   71.59 -0.2432  0.0593  0.3025  1126.8148  0.147868 -439.012326 -439.004239 -439.003295 -439.045373  30.935 -1704.451241 -1715.374290 -1725.450202 -1582.054983
91554    gdb_91555                OC1CC2OC12C1CO1       2.79668    1.408970    1.195920   1.2212   68.13 -0.2536  0.0582  0.3118  1075.0906  0.134903 -458.893939 -458.885923 -458.884979 -458.926903  30.262 -1642.433271 -1652.512321 -1661.995237 -1526.722494
91555    gdb_91556                OC1CN2CC12C1CC1       2.87092    1.332330    1.086360   1.7986   79.25 -0.2300  0.0649  0.2949  1180.4984  0.171154 -403.082392 -403.073834 -403.072890 -403.116020  32.944 -1884.751519 -1897.156745 -1908.418649 -1749.604906
91556    gdb_91557                OC1CN2CC12C1CN1       2.99827    1.293190    1.075450   0.7722   75.50 -0.2405  0.0511  0.2916  1166.5490  0.160186 -419.121829 -419.113475 -419.112531 -419.155340  31.841 -1760.894420 -1772.538477 -1783.207386 -1632.051763
91557    gdb_91558                OC1CN2CC12C1CO1       3.12874    1.245650    1.123100   1.1456   71.33 -0.2441  0.0578  0.3019  1137.7730  0.147315 -439.004715 -438.996505 -438.995561 -439.037852  31.066 -1699.675270 -1710.521136 -1720.597048 -1577.335488
91558    gdb_91559                 CC1CC2CC12CC#C       2.69300    1.253890    1.018030   0.6407   87.72 -0.2470  0.0522  0.2992  1256.5537  0.181202 -349.898366 -349.889095 -349.888151 -349.932400  35.680 -2054.553572 -2067.401192 -2079.256092 -1913.540377
91559    gdb_91560                 CC1CC2CC12CC#N       2.70579    1.256880    1.020960   3.9551   82.75 -0.2667  0.0327  0.2993  1229.6753  0.171001 -366.007443 -365.998553 -365.997609 -366.041339  33.551 -1974.396200 -1986.593720 -1997.855624 -1839.673783
91560    gdb_91561                 CC1CC2NC12CC#C       2.78894    1.257470    1.028890   1.7600   84.36 -0.2263  0.0457  0.2720  1231.1393  0.169714 -365.938091 -365.928951 -365.928007 -365.972082  34.922 -1930.877196 -1942.917839 -1954.179743 -1796.214392
91561    gdb_91562                 CC1CC2NC12CC#N       2.80519    1.258160    1.029900   4.5089   79.51 -0.2410  0.0252  0.2662  1205.8890  0.159474 -382.045872 -382.037113 -382.036169 -382.079680  32.820 -1849.906572 -1861.297116 -1871.966024 -1721.506308
91562    gdb_91563                 CC1CC2OC12CC#C       2.83611    1.285740    1.039910   1.9726   80.41 -0.2514  0.0466  0.2980  1203.4473  0.156853 -385.823992 -385.814922 -385.813977 -385.857927  34.268 -1871.549985 -1882.746001 -1893.414281 -1743.589605
91563    gdb_91564                 CC1CC2OC12CC#N       2.85101    1.290720    1.042720   4.6955   75.53 -0.2668  0.0257  0.2925  1176.6068  0.146618 -401.931610 -401.922913 -401.921969 -401.965406  32.164 -1790.477077 -1801.017973 -1811.093885 -1668.806847
91564    gdb_91565                 CC1CN2CC12CC#N       2.71296    1.269480    1.021930   2.8662   78.77 -0.2487  0.0250  0.2737  1210.6164  0.159423 -382.045810 -382.037053 -382.036109 -382.079753  32.636 -1849.867667 -1861.259465 -1871.928373 -1721.552116
91565    gdb_91566                 CC1OC2CC12CC#C       2.79517    1.247700    1.018800   1.3012   80.28 -0.2331  0.0457  0.2788  1217.6109  0.156932 -385.816255 -385.807213 -385.806269 -385.850232  34.240 -1866.694948 -1877.908534 -1888.577442 -1738.760923
91566    gdb_91567                 CC1OC2CC12CC#N       2.81620    1.243850    1.018710   2.8403   75.50 -0.2475  0.0254  0.2729  1193.6927  0.146630 -401.924412 -401.915726 -401.914782 -401.958288  32.163 -1785.960267 -1796.508066 -1806.583978 -1664.340238
91567    gdb_91568                 CN1CC2CC12CC#N       2.86451    1.288440    1.059570   4.0148   79.84 -0.2215  0.0306  0.2521  1180.6853  0.159097 -382.039661 -382.030897 -382.029953 -382.073389  32.739 -1846.009114 -1857.396520 -1868.065428 -1717.558649
91568    gdb_91569                 OC1CC2CC12CC#C       2.82622    1.243320    1.026470   1.8271   81.09 -0.2445  0.0534  0.2979  1215.7522  0.157543 -385.822894 -385.813816 -385.812871 -385.856971  34.483 -1870.860980 -1882.051976 -1892.720256 -1742.989706
91569    gdb_91570                 OC1CC2CC12CC#N       2.79611    1.303120    1.056300   3.7620   75.79 -0.2641  0.0251  0.2891  1161.2257  0.147630 -401.934017 -401.925442 -401.924497 -401.967726  32.122 -1791.987491 -1802.604944 -1812.680228 -1670.262668
91570    gdb_91571                 OC1CC2NC12CC#C       2.93385    1.254830    1.047110   2.7496   77.14 -0.2387  0.0430  0.2818  1181.7857  0.146631 -401.866012 -401.857317 -401.856373 -401.899723  33.216 -1749.313742 -1759.855893 -1769.931805 -1627.590174
91571    gdb_91572                 OC1CC2NC12CC#N       2.95710    1.250070    1.045920   5.3139   72.37 -0.2526  0.0223  0.2748  1158.9341  0.136370 -417.973157 -417.964841 -417.963897 -418.006658  31.131 -1667.944022 -1677.834819 -1687.317735 -1552.466051
91572    gdb_91573                 OC1CC2OC12CC#C       2.96614    1.288940    1.058390   2.1828   73.33 -0.2493  0.0447  0.2941  1154.6560  0.133664 -421.749653 -421.740984 -421.740040 -421.783367  32.660 -1688.568361 -1698.238274 -1707.721190 -1573.584239
91573    gdb_91574                 OC1CC2OC12CC#N       2.73973    1.202130    1.099880   2.9749   68.14 -0.2662  0.0222  0.2885  1148.4227  0.123503 -437.858286 -437.850029 -437.849085 -437.891785  30.508 -1608.132375 -1617.171642 -1626.061562 -1499.390712
91574    gdb_91575                 OC1CN2CC12CC#C       2.79177    1.308760    1.051470   1.4929   76.87 -0.2399  0.0369  0.2768  1169.8159  0.146150 -401.863536 -401.854688 -401.853744 -401.897419  33.396 -1747.760030 -1758.206172 -1768.282084 -1626.144393
91575    gdb_91576                 OC1CN2CC12CC#N       2.80133    1.303350    1.049310   1.9962   71.95 -0.2549  0.0171  0.2720  1148.5775  0.135897 -417.971154 -417.962685 -417.961741 -418.004905  31.301 -1666.687122 -1676.481910 -1685.964826 -1551.366028
91576    gdb_91577                 CC1CC2CC12CC=O       2.67638    1.182240    0.970320   2.6123   83.27 -0.2390 -0.0201  0.2189  1290.7670  0.181107 -387.077082 -387.067808 -387.066864 -387.111853  34.491 -2030.023618 -2042.868727 -2054.723627 -1889.216873
91577    gdb_91578                 CC1CC2CC12NC=O       2.74134    1.262760    1.085340   3.5674   80.40 -0.2386  0.0283  0.2669  1204.3436  0.170857 -403.149051 -403.140088 -403.139144 -403.183291  33.657 -1926.580642 -1938.731726 -1949.993630 -1791.818064
91578    gdb_91579                 CC1CC2CC12OC=N       2.94021    1.144490    0.967710   3.2006   81.63 -0.2531  0.0227  0.2758  1294.3444  0.170108 -403.117917 -403.108906 -403.107962 -403.152032  33.714 -1907.043777 -1919.164740 -1930.426644 -1772.202760
91579    gdb_91580                 CC1CC2CC12OC=O       2.96653    1.133880    0.961000   3.8788   76.63 -0.2631  0.0042  0.2673  1274.5462  0.157907 -423.021005 -423.012188 -423.011244 -423.054853  32.711 -1858.501563 -1869.855711 -1880.524619 -1730.230566
91580    gdb_91581                 CC1CC2NC12CC=O       2.79276    1.171800    0.970390   2.7340   79.90 -0.2303 -0.0268  0.2035  1272.4470  0.169599 -403.116643 -403.107495 -403.106551 -403.151336  33.771 -1906.244330 -1918.279325 -1929.541229 -1771.766014
91581    gdb_91582                 CC1CC2OC12CC=O       2.86516    1.186670    0.980210   2.7923   75.92 -0.2472 -0.0273  0.2199  1246.8208  0.156797 -423.002989 -422.993917 -422.992973 -423.037675  33.090 -1847.196361 -1858.390494 -1869.059402 -1719.451216
91582    gdb_91583                 CC1CN2CC12CC=O       2.52780    1.188970    1.025760   2.7210   79.09 -0.2347 -0.0239  0.2108  1262.3813  0.169494 -403.115602 -403.106443 -403.105499 -403.150319  33.632 -1905.591093 -1917.619186 -1928.881090 -1771.127837
91583    gdb_91584                 CC1OC2CC12CC=O       2.78749    1.168310    0.963830   1.9562   75.98 -0.2349 -0.0275  0.2074  1256.8809  0.156812 -422.994650 -422.985602 -422.984657 -423.029400  33.082 -1841.963563 -1853.172756 -1863.841037 -1714.258579
91584    gdb_91585                 CC1OC2CC12NC=O       2.87490    1.250440    1.087430   2.9978   73.03 -0.2326  0.0199  0.2524  1164.7524  0.146465 -439.065785 -439.057035 -439.056090 -439.099867  32.288 -1737.997245 -1748.504255 -1758.579540 -1616.250458
91585    gdb_91586                 CC1OC2CC12OC=N       3.13292    1.120460    0.960710   2.8004   74.30 -0.2419  0.0140  0.2559  1262.2468  0.145742 -439.033226 -439.024439 -439.023495 -439.067200  32.343 -1717.566179 -1728.049972 -1738.125884 -1595.751622
91586    gdb_91587                 CC1OC2CC12OC=O       3.16314    1.109970    0.953990   2.5674   69.42 -0.2496 -0.0054  0.2442  1242.1410  0.133487 -458.935793 -458.927185 -458.926241 -458.969540  31.360 -1668.697033 -1678.404597 -1687.887513 -1553.477596
91587    gdb_91588                 OC1CC2CC12CC=O       2.95843    1.111550    0.944250   3.9860   76.33 -0.2373 -0.0147  0.2226  1277.8397  0.157549 -423.002705 -422.993649 -422.992705 -423.037393  33.270 -1847.018148 -1858.222321 -1868.891229 -1719.274259
91588    gdb_91589                 OC1CC2CC12NC=O       2.71680    1.501880    1.156150   4.5589   73.23 -0.2448  0.0149  0.2597  1083.6809  0.147983 -439.079486 -439.071157 -439.070213 -439.112557  31.772 -1746.594745 -1757.365937 -1767.441849 -1624.213548
91589    gdb_91590                 OC1CC2CC12OC=N       3.03618    1.172510    0.988850   3.4095   74.71 -0.2545  0.0246  0.2791  1232.4064  0.146560 -439.043784 -439.034961 -439.034017 -439.078001  32.479 -1724.191419 -1734.652622 -1744.728534 -1602.529347
91590    gdb_91591                 OC1CC2CC12OC=O       3.06208    1.160630    0.982180   4.3941   69.76 -0.2664  0.0057  0.2721  1212.9957  0.134272 -458.946669 -458.938018 -458.937073 -458.980718  31.509 -1675.521821 -1685.202402 -1694.684691 -1560.491891
91591    gdb_91592                 OC1CC2NC12CC=O       3.07674    1.125760    0.967540   3.2002   72.40 -0.2394 -0.0264  0.2130  1239.4135  0.146605 -439.045635 -439.036942 -439.035998 -439.080021  32.026 -1725.352938 -1735.895717 -1745.971629 -1603.796915
91592    gdb_91593                 OC1CC2OC12CC=O       3.14988    1.125670    0.960920   3.6280   68.65 -0.2502 -0.0269  0.2233  1228.7393  0.133617 -458.928921 -458.920285 -458.919341 -458.963153  31.481 -1664.384791 -1674.074785 -1683.557701 -1549.469696
91593    gdb_91594                 OC1CN2CC12CC=O       2.83725    1.175430    0.976530   2.3579   72.83 -0.2442 -0.0245  0.2197  1231.3561  0.145952 -439.040164 -439.031247 -439.030303 -439.074727  32.375 -1721.919837 -1732.322053 -1742.397965 -1600.474882
91594    gdb_91595               CC1CC2CC(=O)C1O2       2.13331    2.022440    1.418860   2.6062   73.33 -0.2320 -0.0193  0.2127   991.7901  0.160884 -423.061773 -423.054160 -423.053216 -423.093817  30.214 -1884.083850 -1896.193519 -1906.862427 -1754.680826
91595    gdb_91596               CC1CC2CC1C(=N)O2       2.18760    1.993140    1.444370   3.1106   78.84 -0.2518  0.0334  0.2852  1001.6968  0.174173 -403.186966 -403.179477 -403.178533 -403.218647  30.473 -1950.372646 -1963.448678 -1974.710582 -1814.004272
91596    gdb_91597               CC1CC2CC1C(=O)C2       2.07953    1.976670    1.406830   2.9710   80.83 -0.2297 -0.0085  0.2212  1032.1652  0.185083 -387.140366 -387.132613 -387.131669 -387.172374  31.525 -2069.734898 -2083.534448 -2095.389348 -1927.194346
91597    gdb_91598               CC1CC2CC1C(=O)N2       2.12613    2.040060    1.440770   3.7716   77.47 -0.2319  0.0319  0.2638   998.1148  0.174426 -403.207641 -403.200078 -403.199134 -403.239341  30.796 -1963.346394 -1976.375991 -1987.637895 -1826.989943
91598    gdb_91599               CC1CC2CC1C(=O)O2       2.18985    2.019040    1.455980   4.3662   73.63 -0.2576  0.0166  0.2742   979.6660  0.162043 -423.088788 -423.081450 -423.080505 -423.120397  29.503 -1901.036005 -1913.318239 -1923.986520 -1771.360016
91599    gdb_91600               CC1CC2OC1C(=N)O2       2.24549    2.043380    1.458910   2.6463   71.00 -0.2630  0.0210  0.2840   960.8419  0.150106 -439.111954 -439.104665 -439.103721 -439.143580  28.999 -1766.968708 -1778.392509 -1788.468421 -1643.680759
91600    gdb_91601               CC1CC2OC1C(=O)O2       2.24525    2.072720    1.471470   3.7453   65.93 -0.2619  0.0033  0.2652   938.7237  0.137914 -459.012370 -459.005216 -459.004272 -459.043945  28.061 -1716.749790 -1727.369752 -1736.852668 -1600.167403
91601    gdb_91602               CC1CN2CC1C(=O)C2       2.12517    2.025020    1.428890   2.2874   77.00 -0.2150 -0.0148  0.2002  1001.3477  0.173600 -403.168662 -403.161068 -403.160124 -403.200540  30.602 -1938.886721 -1951.896865 -1963.158769 -1802.641967
91602    gdb_91603               CC1OC2CC(=O)C1O2       2.26234    2.030680    1.471150   1.1677   66.58 -0.2441 -0.0285  0.2156   939.6073  0.136648 -458.988326 -458.980991 -458.980047 -459.020083  28.729 -1701.661963 -1712.168347 -1721.651263 -1585.193783
91603    gdb_91604               CC1OC2CC1C(=N)O2       2.32011    2.014120    1.497050   2.2895   71.72 -0.2616  0.0239  0.2855   948.8163  0.150040 -439.115421 -439.108196 -439.107251 -439.146912  28.972 -1769.144281 -1780.608243 -1790.683528 -1645.771619
91604    gdb_91605               CC1OC2CC1C(=O)C2       2.21045    1.973260    1.456670   2.2141   74.16 -0.2391 -0.0168  0.2222   980.0112  0.160696 -423.063428 -423.055893 -423.054949 -423.095242  30.219 -1885.122377 -1897.280992 -1907.949900 -1755.575027
91605    gdb_91606               CC1OC2CC1C(=O)O2       2.32629    2.034560    1.506800   3.8132   66.61 -0.2675  0.0061  0.2737   927.7620  0.137887 -459.016216 -459.009141 -459.008197 -459.047634  28.018 -1719.163189 -1729.832725 -1739.315641 -1602.482283
91606    gdb_91607               CN1CC2CC1C(=N)O2       2.28372    2.029980    1.481310   2.6064   76.30 -0.2158  0.0291  0.2449   966.4791  0.162317 -419.217643 -419.210252 -419.209308 -419.249256  29.634 -1821.018568 -1833.266916 -1843.935824 -1690.984898
91607    gdb_91608               CN1CC2CC1C(=O)N2       2.21409    2.088050    1.482610   3.4236   75.07 -0.2061  0.0271  0.2332   961.0418  0.162598 -419.238436 -419.230991 -419.230047 -419.270050  29.905 -1834.066362 -1846.280825 -1856.949733 -1704.033320
91608    gdb_91609               CN1CC2CC1C(=O)O2       2.28456    2.055270    1.493340   3.7132   71.15 -0.2193  0.0119  0.2312   944.8389  0.150128 -439.118835 -439.111561 -439.110617 -439.150432  28.721 -1771.286597 -1782.719811 -1792.795723 -1647.980451
91609    gdb_91610               OC1CC2CC(=O)C1N2       2.21031    2.009190    1.456120   4.7660   70.25 -0.2275 -0.0083  0.2192   954.8078  0.150013 -439.101601 -439.094180 -439.093235 -439.133444  29.697 -1760.472107 -1771.813077 -1781.888362 -1637.320328
91610    gdb_91611               OC1CC2CC(=O)C1O2       2.25234    2.015740    1.462200   3.9719   66.60 -0.2307 -0.0163  0.2144   936.7889  0.137259 -458.983682 -458.976340 -458.975396 -459.015499  28.993 -1698.747812 -1709.249802 -1718.732718 -1582.317282
91611    gdb_91612               OC1CC2CC1C(=N)O2       2.17705    2.124780    1.493970   3.1604   71.53 -0.2641  0.0184  0.2824   939.7323  0.150812 -439.112959 -439.105853 -439.104908 -439.144285  29.042 -1767.599354 -1779.137990 -1789.213274 -1644.123153
91612    gdb_91613               OC1CC2CC1C(=O)C2       2.18005    1.974380    1.443690   4.2299   73.99 -0.2278 -0.0054  0.2223   978.7695  0.161418 -423.063403 -423.055892 -423.054948 -423.095265  30.325 -1885.106689 -1897.280364 -1907.949272 -1755.589459
91613    gdb_91614               OC1CC2CC1C(=O)N2       2.20973    2.045600    1.469230   5.0483   70.74 -0.2298  0.0331  0.2629   948.6172  0.150662 -439.129309 -439.121983 -439.121038 -439.160810  29.683 -1777.859126 -1789.259710 -1799.334994 -1654.492739
91614    gdb_91615               OC1CC2CC1C(=O)O2       2.19886    2.105140    1.492020   4.0558   66.39 -0.2691  0.0024  0.2715   924.6716  0.138490 -459.013099 -459.006028 -459.005084 -459.044520  28.271 -1717.207244 -1727.879289 -1737.362205 -1600.528220
91615    gdb_91616               OC1CC2OC1C(=N)O2       2.31691    2.072920    1.492880   3.8615   64.38 -0.2629  0.0199  0.2827   909.6740  0.126319 -475.031926 -475.024869 -475.023925 -475.063368  27.851 -1580.417185 -1590.208835 -1599.098755 -1470.128713
91616    gdb_91617               OC1CC2OC1C(=O)O2       2.32274    2.105070    1.509520   4.9567   59.27 -0.2619  0.0026  0.2645   886.3893  0.114189 -494.932860 -494.925962 -494.925018 -494.964208  26.875 -1530.523316 -1539.526188 -1547.823112 -1426.913423
91617    gdb_91618               OC1CN2CC1C(=O)C2       2.23100    2.029370    1.470300   3.5156   70.23 -0.2136 -0.0121  0.2015   946.6633  0.149893 -439.091166 -439.083831 -439.082887 -439.122844  29.406 -1753.924051 -1765.318986 -1775.394898 -1630.668733
91618    gdb_91619               CC1=CC2CC(O)C1C2       2.19905    1.890180    1.391570   1.3828   82.48 -0.2261  0.0213  0.2475  1039.2859  0.184929 -387.107940 -387.100027 -387.099083 -387.139838  32.474 -2049.387291 -2063.086440 -2074.941340 -1906.777713
91619    gdb_91620               CC1=CC2CC(O)C1O2       2.26336    1.944590    1.411910   1.9186   75.15 -0.2294  0.0223  0.2517   996.2460  0.160452 -423.027312 -423.019410 -423.018466 -423.059321  31.347 -1862.459262 -1874.387581 -1885.056489 -1733.034276
91620    gdb_91621               CC1CC2CC1C(C)=C2       2.12193    1.865510    1.352590   0.2418   89.82 -0.2207  0.0305  0.2512  1097.3573  0.208141 -351.181333 -351.173043 -351.172099 -351.213558  33.893 -2231.775292 -2247.015603 -2260.056495 -2076.255971
91621    gdb_91622               CC1CC2OC1C(C)=C2       2.17938    1.901650    1.367130   1.6918   82.02 -0.2313  0.0202  0.2515  1055.5542  0.184016 -387.102447 -387.094314 -387.093370 -387.134660  32.540 -2045.940384 -2059.501481 -2071.356381 -1903.528471
91622    gdb_91623               CC1OC2CC1C(C)=C2       2.24678    1.877680    1.395610   1.6734   82.77 -0.2286  0.0171  0.2457  1044.7555  0.183829 -387.103725 -387.095660 -387.094716 -387.135781  32.565 -2046.742340 -2060.346108 -2072.201008 -1904.231909
91623    gdb_91624               CC1OC2OC1C(C)=C2       2.30182    1.922330    1.412580   2.1574   74.88 -0.2337  0.0072  0.2409  1002.9683  0.159700 -423.027642 -423.019749 -423.018804 -423.059677  31.154 -1862.666340 -1874.600306 -1885.268587 -1733.257669
91624    gdb_91625                CC1CC2CC1C1CC21       2.75386    1.644370    1.446480   0.1685   87.34 -0.2553  0.0890  0.3443  1048.2749  0.210277 -351.164022 -351.156731 -351.155787 -351.195157  31.620 -2220.912483 -2236.779676 -2249.820568 -2064.709178
91625    gdb_91626                CC1CC2CC1C1OC21       2.82258    1.670450    1.472990   1.9663   79.47 -0.2522  0.0832  0.3355  1000.1052  0.186004 -387.090734 -387.083645 -387.082701 -387.121774  30.133 -2038.590371 -2052.806587 -2064.661487 -1895.442390
91626    gdb_91627                CC1CC2OC1C1CC21       2.90497    1.670530    1.466190   1.5497   80.05 -0.2542  0.0889  0.3430  1005.3330  0.186001 -387.093577 -387.086431 -387.085486 -387.124707  30.260 -2040.374379 -2054.554827 -2066.409100 -1897.282874
91627    gdb_91628                CC1CC2OC1C1NC21       2.92309    1.688260    1.479000   2.9861   76.55 -0.2306  0.0790  0.3096   981.3205  0.174402 -403.127694 -403.120658 -403.119714 -403.158770  29.521 -1913.178932 -1926.539226 -1937.801130 -1776.430916
91628    gdb_91629                CC1CC2OC1C1OC21       2.94107    1.701210    1.490840   2.9964   72.32 -0.2509  0.0780  0.3289   960.0866  0.161704 -423.011015 -423.004078 -423.003134 -423.042057  28.719 -1852.232748 -1864.766613 -1875.435521 -1722.200961
91629    gdb_91630                CC1OC2CC1C1CC21       2.87475    1.697540    1.509990   1.3840   80.37 -0.2343  0.0908  0.3251   991.2438  0.185918 -387.086959 -387.079870 -387.078926 -387.117943  30.330 -2036.221524 -2050.437741 -2062.292641 -1893.038403
91630    gdb_91631                CC1OC2CC1C1NC21       2.92664    1.711170    1.526010   1.4827   76.76 -0.2336  0.0795  0.3130   965.1157  0.174495 -403.128404 -403.121438 -403.120494 -403.159322  29.540 -1913.624464 -1927.028683 -1938.290587 -1776.777301
91631    gdb_91632                CC1OC2CC1C1OC21       2.94967    1.721320    1.536500   1.2936   72.58 -0.2443  0.0849  0.3292   944.7264  0.161686 -423.011820 -423.004938 -423.003994 -423.042716  28.805 -1852.737893 -1865.306271 -1875.975179 -1722.614489
91632    gdb_91633                CC1OC2CC1N1CC21       2.87807    1.782000    1.557190   1.7548   77.27 -0.2357  0.0964  0.3321   955.4103  0.173985 -403.124354 -403.117376 -403.116432 -403.155254  29.542 -1911.083052 -1924.479742 -1935.741646 -1774.224594
91633    gdb_91634                CC1OC2OC1C1CC21       3.04588    1.723770    1.532350   1.7809   72.97 -0.2455  0.0909  0.3364   948.5718  0.161869 -423.020310 -423.013430 -423.012486 -423.051226  28.763 -1858.065444 -1870.635077 -1881.303985 -1727.954591
91634    gdb_91635                CC1OC2OC1C1NC21       3.06671    1.741470    1.545550   2.7995   69.46 -0.2393  0.0750  0.3143   925.1280  0.150265 -439.053772 -439.047001 -439.046057 -439.084636  28.024 -1730.458979 -1742.207830 -1752.283742 -1606.692869
91635    gdb_91636                CC1OC2OC1C1OC21       3.08306    1.754610    1.556710   2.3685   65.26 -0.2561  0.0743  0.3304   904.7459  0.137493 -458.935969 -458.929292 -458.928347 -458.966800  27.264 -1668.807475 -1679.726759 -1689.209047 -1551.758221
91636    gdb_91637                OC1CC2CC1C1CC21       2.77312    1.703260    1.485420   1.3757   80.18 -0.2478  0.0809  0.3287   989.7016  0.186573 -387.089500 -387.082392 -387.081448 -387.120512  30.514 -2037.816025 -2052.020318 -2063.875218 -1894.650474
91637    gdb_91638                OC1CC2CC1C1CN21       2.86239    1.709240    1.516110   1.5996   76.50 -0.2341  0.0795  0.3136   961.8158  0.174919 -403.127945 -403.121027 -403.120083 -403.158859  29.605 -1913.336437 -1926.770777 -1938.032681 -1776.486764
91638    gdb_91639                OC1CC2CC1C1NC21       2.81982    1.720340    1.502440   1.9345   76.51 -0.2242  0.0772  0.3014   962.7784  0.175126 -403.131801 -403.124824 -403.123880 -403.162733  29.734 -1915.756112 -1929.153429 -1940.415333 -1778.917734
91639    gdb_91640                OC1CC2CC1C1OC21       2.84243    1.733520    1.515090   2.9250   72.39 -0.2496  0.0703  0.3199   941.4397  0.162259 -423.016161 -423.009264 -423.008320 -423.047084  29.020 -1855.461909 -1868.020874 -1878.689782 -1725.355448
91640    gdb_91641                OC1CC2CC1N1CC21       2.75320    1.811320    1.543360   2.7758   76.75 -0.2443  0.0893  0.3336   947.8210  0.175233 -403.131823 -403.125130 -403.124186 -403.162449  29.136 -1915.769917 -1929.345446 -1940.607351 -1778.739521
91641    gdb_91642                OC1CC2OC1C1CC21       2.91749    1.736610    1.508390   1.9286   72.99 -0.2526  0.0711  0.3237   946.2390  0.162295 -423.017842 -423.010886 -423.009942 -423.048847  29.145 -1856.516752 -1869.038694 -1879.707602 -1726.461747
91642    gdb_91643                OC1CC2OC1C1NC21       2.93477    1.758040    1.523300   3.2020   69.42 -0.2290  0.0654  0.2943   921.9586  0.150688 -439.052275 -439.045436 -439.044492 -439.083214  28.404 -1729.519598 -1741.225778 -1751.301690 -1605.800551
91643    gdb_91644                OC1CC2OC1C1OC21       2.95364    1.774080    1.537350   3.6692   65.34 -0.2516  0.0591  0.3107   900.4762  0.137959 -458.935400 -458.928668 -458.927724 -458.966299  27.600 -1668.450422 -1679.335193 -1688.818109 -1551.443839
91644    gdb_91645              CC1(C)C2CC(O)C1O2       2.46870    1.652770    1.343080   1.7094   77.45 -0.2437  0.0666  0.3103  1060.6402  0.182360 -424.204599 -424.195939 -424.194995 -424.237038  34.669 -1973.365830 -1986.595603 -1998.450503 -1830.839711
91645    gdb_91646              CC1(C)C2CC1C(O)C2       2.40850    1.631920    1.330830   1.3294   84.93 -0.2563  0.0791  0.3354  1099.0036  0.206591 -388.279572 -388.270726 -388.269781 -388.312182  35.979 -2156.745295 -2171.636084 -2184.676349 -2001.211542
91646    gdb_91647              CC1(O)C2CC(O)C1O2       2.48865    1.685510    1.362960   2.9583   70.33 -0.2437  0.0637  0.3074  1011.4868  0.158304 -460.127951 -460.119435 -460.118490 -460.160290  33.726 -1788.935288 -1800.477688 -1811.145969 -1659.461356
91647    gdb_91648              CC1(O)C2CC1C(O)C2       2.47263    1.705110    1.374940   3.2284   77.40 -0.2391  0.0617  0.3009  1038.3120  0.183588 -424.219878 -424.211626 -424.210682 -424.251780  34.231 -1982.953540 -1996.439336 -2008.294236 -1840.090449
91648    gdb_91649                CC1CC2CC1C2(C)C       2.38221    1.562580    1.295430   0.0428   92.02 -0.2721  0.0875  0.3596  1163.7593  0.230428 -352.350540 -352.341517 -352.340573 -352.383233  37.079 -2337.611587 -2354.169039 -2368.395924 -2169.014979
91649    gdb_91650                CC1CC2CC1C2(C)O       2.45793    1.625790    1.339300   1.4965   85.09 -0.2541  0.0729  0.3269  1103.3397  0.206616 -388.288312 -388.279525 -388.278581 -388.320703  35.989 -2162.229724 -2177.157536 -2190.198428 -2006.558546
91650    gdb_91651                CC1CC2OC1C2(C)C       2.44621    1.577320    1.305640   1.6351   84.52 -0.2406  0.0832  0.3238  1126.1797  0.206102 -388.277256 -388.268387 -388.267443 -388.309861  35.811 -2155.291985 -2170.168340 -2183.209233 -1999.755094
91651    gdb_91652                CC1CC2OC1C2(C)O       2.51807    1.641240    1.348340   1.8318   77.69 -0.2425  0.0679  0.3105  1066.5244  0.182081 -424.213040 -424.204289 -424.203344 -424.245551  34.841 -1978.662634 -1991.835303 -2003.689575 -1836.181695
91652    gdb_91653                CC1OC2CC1C2(C)C       2.49170    1.616300    1.324820   1.4888   85.11 -0.2310  0.0905  0.3215  1109.9471  0.206170 -388.273011 -388.264235 -388.263290 -388.305489  35.727 -2152.628209 -2167.562923 -2180.603188 -1997.011624
91653    gdb_91654                CC1OC2CC1C2(C)O       2.55325    1.672630    1.376660   1.5554   77.70 -0.2345  0.0837  0.3181  1049.9967  0.182854 -424.211743 -424.203398 -424.202454 -424.243864  34.092 -1977.848755 -1991.276192 -2003.131092 -1835.123088
91654    gdb_91655                CC1CC2CC1C21CC1       2.45290    1.655530    1.328710   0.0923   89.29 -0.2634  0.0979  0.3613  1102.0986  0.207984 -351.134504 -351.126499 -351.125554 -351.166381  33.407 -2202.389673 -2217.808824 -2230.849088 -2046.651979
91655    gdb_91656                CC1CC2CC1C21CO1       2.44126    1.754070    1.377610   1.7068   81.90 -0.2542  0.0930  0.3472  1044.4211  0.184196 -387.063140 -387.055392 -387.054448 -387.094873  31.724 -2021.274887 -2035.077575 -2046.932475 -1878.561771
91656    gdb_91657                CC1CC2OC1C21CC1       2.50119    1.669060    1.330210   1.6667   81.65 -0.2391  0.0834  0.3225  1068.6634  0.183664 -387.052918 -387.045023 -387.044079 -387.084844  32.172 -2014.860490 -2028.570935 -2040.425835 -1872.268483
91657    gdb_91658                CC1CC2OC1C21CN1       2.49686    1.722010    1.358650   1.4156   78.20 -0.2476  0.0687  0.3163  1036.1296  0.172508 -403.096106 -403.088378 -403.087433 -403.127908  31.237 -1893.357178 -1906.283236 -1917.544512 -1757.064733
91658    gdb_91659                CC1CC2OC1C21CO1       2.48889    1.766900    1.379030   0.2477   74.43 -0.2543  0.0783  0.3326  1010.9529  0.159886 -422.980321 -422.972697 -422.971753 -423.012087  30.455 -1832.971987 -1845.074753 -1855.743661 -1703.394516
91659    gdb_91660                CC1OC2CC1C21CC1       2.57240    1.695480    1.350520   1.5306   82.49 -0.2318  0.0957  0.3276  1054.0013  0.183591 -387.054242 -387.046395 -387.045451 -387.086057  32.143 -2015.691312 -2029.431877 -2041.286777 -1873.029651
91660    gdb_91661                CC1OC2CC1C21CN1       2.56216    1.754830    1.381720   1.6889   78.99 -0.2314  0.0823  0.3137  1020.9936  0.172546 -403.097710 -403.090074 -403.089130 -403.129334  31.154 -1894.363702 -1907.347491 -1918.609395 -1757.959561
91661    gdb_91662                CC1OC2CC1C21CO1       2.56443    1.790620    1.396450   2.6317   75.10 -0.2339  0.0803  0.3142   998.6471  0.159716 -422.980207 -422.972639 -422.971695 -423.011839  30.464 -1832.900451 -1845.038357 -1855.707265 -1703.238894
91662    gdb_91663                OC1CC2CC1C21CC1       2.46667    1.721600    1.360550   1.7574   81.85 -0.2468  0.0826  0.3294  1041.5972  0.184657 -387.061215 -387.053548 -387.052603 -387.092823  32.052 -2020.066933 -2033.920449 -2045.774721 -1877.275377
91663    gdb_91664                OC1CC2CC1C21CN1       2.42135    1.845010    1.417220   3.0786   78.22 -0.2412  0.0721  0.3134   996.9625  0.174021 -403.107530 -403.100247 -403.099303 -403.138778  30.618 -1900.525841 -1913.731140 -1924.993044 -1763.885756
91664    gdb_91665                OC1CC2CC1C21CO1       2.43366    1.866620    1.428310   2.9415   74.39 -0.2494  0.0812  0.3305   977.9662  0.161039 -422.990877 -422.983568 -422.982624 -423.022220  30.185 -1839.595972 -1851.896403 -1862.565311 -1709.753065
91665    gdb_91666                OC1CC2OC1C21CC1       2.51800    1.745700    1.372120   1.8125   74.68 -0.2419  0.0683  0.3102  1006.6451  0.159938 -422.977219 -422.969507 -422.968562 -423.009055  31.042 -1831.025454 -1843.072999 -1853.741280 -1701.491909
91666    gdb_91667                OC1CC2OC1C21CN1       2.56991    1.738650    1.378650   2.1139   71.36 -0.2450  0.0652  0.3102   987.2540  0.148644 -439.017007 -439.009448 -439.008504 -439.048759  30.134 -1707.388611 -1718.642985 -1728.718897 -1584.179728
91667    gdb_91668                OC1CC2OC1C21CO1       2.48197    1.880870    1.431240   2.0497   66.99 -0.2463  0.0632  0.3095   944.1372  0.136648 -458.906051 -458.898870 -458.897926 -458.937402  28.938 -1650.033660 -1660.636680 -1670.119596 -1533.310711
91668    gdb_91669                 CC1CC2CC1C2C#C       3.20172    1.229600    1.094250   0.8651   88.89 -0.2475  0.0546  0.3021  1206.9144  0.183612 -349.917471 -349.909222 -349.908277 -349.949801  33.469 -2066.542132 -2080.031065 -2091.885338 -1924.459661
91669    gdb_91670                 CC1CC2CC1C2C#N       3.20996    1.237640    1.101440   4.3863   83.20 -0.2947  0.0353  0.3300  1176.7736  0.173460 -366.026533 -366.018657 -366.017713 -366.058691  31.306 -1986.375347 -1999.209161 -2010.471065 -1850.562319
91670    gdb_91671                 CC1CC2CN1C2C#N       3.25152    1.290570    1.139290   4.7717   79.77 -0.2508  0.0189  0.2697  1133.2825  0.161641 -382.051538 -382.043816 -382.042872 -382.083533  30.559 -1853.462038 -1865.503308 -1876.172216 -1723.924100
91671    gdb_91672                 CC1CC2NC1C2C#N       3.25992    1.243540    1.103160   5.6157   79.77 -0.2543  0.0351  0.2894  1159.5517  0.162082 -382.064416 -382.056630 -382.055686 -382.096565  30.571 -1861.543099 -1873.544209 -1884.213117 -1732.101798
91672    gdb_91673                 CC1CC2OC1C2C#C       3.32923    1.238940    1.100000   1.8735   81.31 -0.2490  0.0481  0.2971  1172.1214  0.159198 -385.836005 -385.827864 -385.826920 -385.868395  32.217 -1879.088251 -1890.867222 -1901.536130 -1750.158369
91673    gdb_91674                 CC1CC2OC1C2C#N       3.34332    1.246290    1.106820   4.9900   75.81 -0.2690  0.0273  0.2963  1142.4807  0.148966 -401.943799 -401.936025 -401.935081 -401.976009  30.103 -1798.125784 -1809.245871 -1819.321783 -1675.460325
91674    gdb_91675                 CC1CN2CC1C2C#N       3.30593    1.260830    1.121630   4.8578   79.46 -0.2491  0.0169  0.2659  1145.5794  0.161678 -382.049473 -382.041726 -382.040781 -382.081534  30.520 -1852.166232 -1864.191815 -1874.860095 -1722.669710
91675    gdb_91676                 CC1OC2CC1C2C#C       3.43844    1.238260    1.114820   1.1929   82.08 -0.2351  0.0468  0.2819  1157.6062  0.159195 -385.837730 -385.829686 -385.828741 -385.869924  32.194 -1880.170704 -1892.010544 -1902.678824 -1751.117830
91676    gdb_91677                 CC1OC2CC1C2C#N       3.44778    1.246000    1.122230   3.5185   76.55 -0.2593  0.0266  0.2859  1127.8014  0.148953 -401.945709 -401.938025 -401.937080 -401.977743  30.076 -1799.324327 -1810.500889 -1820.576174 -1676.548426
91677    gdb_91678                 CN1CC2CC1C2C#N       4.19376    1.133510    1.078030   4.2475   80.49 -0.2234  0.0305  0.2539  1173.6532  0.161400 -382.055502 -382.047706 -382.046762 -382.087594  30.577 -1855.949484 -1867.944318 -1878.613226 -1726.472414
91678    gdb_91679                 OC1CC2CC1C2C#C       3.23816    1.265990    1.119730   1.9964   81.66 -0.2477  0.0551  0.3028  1142.9541  0.160065 -385.843039 -385.835050 -385.834106 -385.875173  32.230 -1883.502149 -1895.376502 -1906.045410 -1754.411625
91679    gdb_91680                 OC1CC2CC1C2C#N       3.24161    1.277680    1.129120   5.3572   76.06 -0.2785  0.0356  0.3141  1111.7974  0.149928 -401.952037 -401.944435 -401.943491 -401.983982  30.043 -1803.295204 -1814.523222 -1824.599134 -1680.463454
91680    gdb_91681                 OC1CC2NC1C2C#N       3.28871    1.284650    1.131270   6.5595   72.66 -0.2570  0.0352  0.2922  1094.5801  0.138450 -417.989048 -417.981521 -417.980577 -418.020995  29.350 -1677.915768 -1688.301669 -1697.784585 -1561.462648
91681    gdb_91682                 OC1CC2OC1C2C#C       3.36102    1.277160    1.126040   2.3642   74.10 -0.2513  0.0480  0.2993  1108.1309  0.135579 -421.760332 -421.752435 -421.751491 -421.792537  31.021 -1695.269529 -1705.423880 -1714.906796 -1579.338497
91682    gdb_91683                 OC1CC2OC1C2C#N       3.36739    1.289000    1.135460   5.7835   68.70 -0.2712  0.0271  0.2984  1077.1723  0.125345 -437.868037 -437.860513 -437.859569 -437.900055  28.894 -1614.251215 -1623.750446 -1632.640366 -1504.580212
91683    gdb_91684                 OC1CN2CC1C2C#C       3.32179    1.292700    1.141060   2.0519   77.94 -0.2267  0.0381  0.2648  1110.9821  0.148353 -401.867491 -401.859645 -401.858701 -401.899512  31.385 -1750.241828 -1761.316734 -1771.392646 -1627.457769
91684    gdb_91685                 OC1CN2CC1C2C#N       3.33080    1.303060    1.150350   5.5769   72.36 -0.2460  0.0174  0.2634  1080.8374  0.138086 -417.974400 -417.966919 -417.965975 -418.006242  29.291 -1668.724016 -1679.138783 -1688.621699 -1552.205007
91685    gdb_91686                 CC1CC2CC1C2C=O       2.76973    1.239700    1.062390   3.1732   83.43 -0.2429 -0.0186  0.2243  1226.1259  0.183768 -387.093432 -387.085173 -387.084229 -387.126386  32.274 -2040.283390 -2053.765421 -2065.620321 -1898.336462
91686    gdb_91687                 CC1CC2CC1N2C=O       2.29663    1.673180    1.304570   3.9720   79.66 -0.2363  0.0217  0.2580  1067.4207  0.172645 -403.156831 -403.148842 -403.147898 -403.189340  31.192 -1931.462662 -1944.224940 -1955.486844 -1795.613866
91687    gdb_91688                 CC1CC2CN1C2C=O       3.34576    1.246800    1.125700   2.5576   78.87 -0.2391 -0.0278  0.2113  1158.9856  0.171726 -403.121684 -403.113546 -403.112602 -403.154574  31.441 -1909.407603 -1922.076382 -1933.338286 -1773.797888
91688    gdb_91689                 CC1CC2OC1C2C=O       2.95304    1.231610    1.064380   2.9683   75.79 -0.2402 -0.0232  0.2170  1191.7732  0.159538 -423.015588 -423.007530 -423.006586 -423.048300  30.943 -1855.102347 -1866.932774 -1877.601682 -1726.118499
91689    gdb_91690                 CC1CN2CC1C2C=O       3.05105    1.290180    1.131170   2.5026   78.46 -0.2374 -0.0288  0.2087  1157.6139  0.171784 -403.119509 -403.111340 -403.110395 -403.152589  31.395 -1908.042771 -1920.692097 -1931.953374 -1772.552283
91690    gdb_91691                 CC1OC2CC1C2C=O       3.34231    1.251590    1.145450   1.4303   76.41 -0.2459 -0.0303  0.2156  1134.5992  0.159335 -423.014018 -423.006003 -423.005059 -423.046664  30.882 -1854.117158 -1865.974568 -1876.643476 -1725.091894
91691    gdb_91692                 OC1CC2CC1C2C=O       2.82304    1.269180    1.085760   4.2145   76.34 -0.2423 -0.0181  0.2242  1164.0333  0.160113 -423.018402 -423.010369 -423.009425 -423.051232  31.088 -1856.868157 -1868.714272 -1879.383180 -1727.958356
91692    gdb_91693                 OC1CC2CC1N2C=O       2.36072    1.792660    1.395360   3.9788   72.17 -0.2363  0.0242  0.2605   984.1685  0.149099 -439.082826 -439.075131 -439.074187 -439.114955  29.918 -1748.690625 -1759.859658 -1769.935570 -1625.718314
91693    gdb_91694                 OC1CC2OC1C2C=O       3.00026    1.263870    1.088080   3.9699   68.74 -0.2407 -0.0230  0.2177  1129.1124  0.135823 -458.939217 -458.931366 -458.930422 -458.971820  29.790 -1670.845624 -1681.028213 -1690.511129 -1554.908316
91694    gdb_91695                 OC1CN2CC1C2C=O       3.12156    1.322490    1.162660   3.4111   71.42 -0.2341 -0.0284  0.2057  1092.7278  0.148292 -439.044387 -439.036514 -439.035569 -439.077101  30.140 -1724.569807 -1735.627143 -1745.702428 -1601.964589
91695    gdb_91696                 CC1=CC2CC1CC2O       3.44462    1.283150    1.221410   1.6386   82.96 -0.2240  0.0262  0.2502  1130.9060  0.184633 -387.106965 -387.098917 -387.097973 -387.139052  32.657 -2048.775469 -2062.389905 -2074.244805 -1906.284491
91696    gdb_91697                 CC1=CC2OC1CC2O       3.65853    1.305450    1.234910   2.2421   75.33 -0.2329  0.0117  0.2446  1087.3822  0.160678 -423.030127 -423.022382 -423.021438 -423.062113  31.019 -1864.225700 -1876.252538 -1886.921446 -1734.786281
91697    gdb_91698                 CC1CC2CC1C=C2C       2.50055    1.495210    1.358940   0.3027   90.09 -0.2212  0.0299  0.2511  1129.4860  0.208133 -351.181909 -351.173618 -351.172674 -351.214187  33.871 -2232.136737 -2247.376420 -2260.417312 -2076.650674
91698    gdb_91699                 CC1CC2OC1C=C2C       2.58324    1.512790    1.375940   1.7108   82.30 -0.2320  0.0197  0.2517  1088.6586  0.183957 -387.103137 -387.094985 -387.094041 -387.135433  32.544 -2046.373365 -2059.922539 -2071.777439 -1904.013536
91699    gdb_91700                 CC1OC2CC1C=C2C       2.55411    1.569850    1.411090   1.2586   83.24 -0.2291  0.0176  0.2467  1071.9049  0.183869 -387.104094 -387.096012 -387.095068 -387.136228  32.534 -2046.973891 -2060.566991 -2072.421891 -1904.512405
91700    gdb_91701                 CC1OC2OC1C=C2C       2.64246    1.592730    1.434880   1.7693   75.36 -0.2356  0.0077  0.2433  1029.2393  0.159761 -423.028566 -423.020675 -423.019731 -423.060648  31.110 -1863.246158 -1875.181380 -1885.850288 -1733.866980
91701    gdb_91702                 CC1CC2CC1C=CC2       2.45168    1.662370    1.463540   0.2459   89.00 -0.2328  0.0269  0.2597  1064.1162  0.209908 -351.190805 -351.183109 -351.182165 -351.222443  32.367 -2237.719057 -2253.332108 -2266.373000 -2081.831389
91702    gdb_91703                 CC1CC2CC1N=CO2       2.57123    1.763350    1.560510   2.0995   77.30 -0.2432  0.0237  0.2669   974.4704  0.174711 -403.181663 -403.174381 -403.173437 -403.213084  29.776 -1947.044965 -1960.250892 -1971.512796 -1810.513440
91703    gdb_91704                 CC1CC2CC=CC1O2       2.59231    1.685350    1.473960   1.3996   81.69 -0.2375  0.0184  0.2559  1022.0050  0.185790 -387.114929 -387.107436 -387.106492 -387.146467  30.982 -2053.772951 -2067.735654 -2079.590554 -1910.937470
91704    gdb_91705                 CC1OC2CC1C=CC2       2.46290    1.763720    1.568970   1.2834   82.42 -0.2348  0.0205  0.2554   998.6499  0.185530 -387.118385 -387.110892 -387.109947 -387.149846  31.056 -2055.941622 -2069.904325 -2081.758597 -1913.057823
91705    gdb_91706                 CC1OC2CC1N=CO2       2.60877    1.866870    1.663590   1.6646   70.29 -0.2532  0.0140  0.2672   912.9945  0.150668 -439.113351 -439.106344 -439.105400 -439.144531  28.232 -1767.845338 -1779.446097 -1789.522009 -1644.277520
91706    gdb_91707                 CC1OC2CC=CC1O2       2.59551    1.795280    1.581330   1.2807   75.05 -0.2429  0.0104  0.2533   956.8704  0.161411 -423.045293 -423.038008 -423.037064 -423.076668  29.587 -1873.742502 -1886.057993 -1896.726901 -1743.919675
91707    gdb_91708                 OC1CC2CC1C=CC2       2.42784    1.730890    1.509710   1.7863   81.52 -0.2402  0.0144  0.2546  1004.2064  0.186548 -387.117287 -387.109912 -387.108968 -387.148790  30.982 -2055.252617 -2069.289366 -2081.144266 -1912.395173
91708    gdb_91709                 OC1CC2CC1N=CO2       2.59820    1.804540    1.587790   3.3830   70.36 -0.2427  0.0243  0.2671   924.2698  0.150862 -439.101544 -439.094423 -439.093479 -439.132970  28.684 -1760.436339 -1771.965562 -1782.041474 -1637.022889
91709    gdb_91710                 OC1CC2CC=CC1O2       2.62683    1.728340    1.499910   1.9470   74.55 -0.2385  0.0195  0.2580   968.6511  0.162061 -423.037418 -423.030084 -423.029140 -423.068911  29.900 -1868.800868 -1881.085612 -1891.754520 -1739.052087
91710    gdb_91711                 CC1CC2CC1CC2=O       2.53398    1.506260    1.412320   3.0933   80.91 -0.2296 -0.0065  0.2231  1063.8597  0.185244 -387.139226 -387.131525 -387.130581 -387.171202  31.469 -2069.019537 -2082.851718 -2094.706618 -1926.458905
91711    gdb_91712                 CC1CC2CC1NC2=O       2.52861    1.606940    1.455650   3.8800   77.50 -0.2317  0.0343  0.2660  1022.0799  0.174516 -403.207759 -403.200233 -403.199289 -403.239440  30.758 -1963.420440 -1976.473255 -1987.735159 -1827.052067
91712    gdb_91713                 CC1CC2CC1OC2=N       2.57081    1.628080    1.470870   3.1553   78.93 -0.2519  0.0343  0.2862  1018.6092  0.174261 -403.187019 -403.179555 -403.178611 -403.218696  30.416 -1950.405904 -1963.497624 -1974.759528 -1814.035020
91713    gdb_91714                 CC1CC2CC1OC2=O       2.58388    1.633590    1.474950   4.3679   73.74 -0.2583  0.0173  0.2757   998.8474  0.162151 -423.088789 -423.081475 -423.080530 -423.120380  29.445 -1901.036633 -1913.333927 -1924.002207 -1771.349348
91714    gdb_91715                 CC1CC2CN1CC2=O       2.62247    1.544450    1.452230   2.4347   77.30 -0.2151 -0.0120  0.2031  1026.6555  0.173748 -403.169223 -403.161718 -403.160774 -403.201011  30.560 -1939.238753 -1952.304746 -1963.566650 -1802.937523
91715    gdb_91716                 CC1CC2OC1CC2=O       2.59653    1.532440    1.440470   2.7924   73.45 -0.2321 -0.0171  0.2149  1021.3038  0.160901 -423.061029 -423.053445 -423.052501 -423.093092  30.203 -1883.616983 -1895.744850 -1906.413758 -1754.225882
91716    gdb_91717                 CC1CC2OC1OC2=N       2.64853    1.655920    1.497360   2.7237   71.12 -0.2637  0.0225  0.2861   976.6646  0.150154 -439.112230 -439.104963 -439.104018 -439.143847  28.963 -1767.141900 -1778.579507 -1788.654791 -1643.848304
91717    gdb_91718                 CC1CC2OC1OC2=O       2.65708    1.663850    1.502160   3.7467   66.08 -0.2631  0.0044  0.2674   956.8113  0.137987 -459.012604 -459.005483 -459.004539 -459.044138  28.018 -1716.896627 -1727.537297 -1737.020213 -1600.288512
91718    gdb_91719                 CC1NC2CC1OC2=N       2.63273    1.649820    1.494210   3.8114   75.80 -0.2337  0.0291  0.2628   992.6956  0.162535 -419.221900 -419.214526 -419.213582 -419.253466  29.999 -1823.689874 -1835.948889 -1846.617797 -1693.626711
91719    gdb_91720                 CC1NC2CC1OC2=O       2.64288    1.656900    1.497900   5.0602   70.58 -0.2366  0.0125  0.2491   973.1153  0.150375 -439.123341 -439.116101 -439.115157 -439.154835  29.076 -1774.114153 -1785.568702 -1795.644614 -1650.743373
91720    gdb_91721                 CC1OC2CC1CC2=O       2.61272    1.573650    1.463490   3.6117   74.50 -0.2259 -0.0168  0.2091  1008.5865  0.160851 -423.058905 -423.051388 -423.050444 -423.090739  30.187 -1882.284154 -1894.454064 -1905.122972 -1752.749354
91721    gdb_91722                 CC1OC2CC1NC2=O       2.60439    1.675470    1.506790   4.2843   71.02 -0.2298  0.0202  0.2500   968.9875  0.150096 -439.125492 -439.118174 -439.117230 -439.156995  29.461 -1775.463924 -1786.869528 -1796.945440 -1652.098793
91722    gdb_91723                 CC1OC2CC1OC2=N       2.64877    1.694800    1.526250   3.3721   72.47 -0.2511  0.0196  0.2708   965.0157  0.149801 -439.104782 -439.097529 -439.096585 -439.136282  29.103 -1762.468213 -1773.914605 -1783.990517 -1639.101199
91723    gdb_91724                 CC1OC2CC1OC2=O       2.65633    1.704100    1.529680   4.2578   67.27 -0.2500  0.0020  0.2520   945.5791  0.137665 -459.005440 -458.998333 -458.997389 -459.036856  28.156 -1712.401152 -1723.050608 -1732.533524 -1595.718991
91724    gdb_91725                 CC1OC2OC1CC2=O       2.70317    1.594530    1.492090   3.3046   66.99 -0.2355 -0.0232  0.2123   966.8032  0.136878 -458.986333 -458.979032 -458.978088 -459.018076  28.663 -1700.411338 -1710.939057 -1720.421973 -1583.934372
91725    gdb_91726                 OC1CC2CC1CC2=O       2.56364    1.557220    1.448630   3.5630   73.88 -0.2295 -0.0061  0.2234  1004.4836  0.161563 -423.064978 -423.057487 -423.056543 -423.096825  30.314 -1886.095016 -1898.281241 -1908.950149 -1756.568373
91726    gdb_91727                 OC1CC2CC1NC2=O       2.53067    1.682270    1.509290   4.2324   70.42 -0.2318  0.0314  0.2632   960.0649  0.150976 -439.132111 -439.124847 -439.123903 -439.163586  29.457 -1779.617407 -1791.056896 -1801.132808 -1656.234704
91727    gdb_91728                 OC1CC2CC1OC2=N       2.60502    1.674920    1.502020   2.4545   71.62 -0.2599  0.0235  0.2834   962.1950  0.150900 -439.112333 -439.105279 -439.104335 -439.143618  28.984 -1767.206534 -1778.777799 -1788.853711 -1643.704605
91728    gdb_91729                 OC1CC2CC1OC2=O       2.60871    1.685980    1.509570   3.7675   66.46 -0.2670  0.0056  0.2726   941.7828  0.138805 -459.013822 -459.006923 -459.005979 -459.045028  27.995 -1717.660933 -1728.440910 -1737.923826 -1600.846995
91729    gdb_91730                 OC1CC2NC1CC2=O       2.58364    1.582290    1.471660   4.1913   70.18 -0.2301 -0.0088  0.2213   979.2417  0.150137 -439.103501 -439.096105 -439.095160 -439.135321  29.675 -1761.664374 -1773.021032 -1783.096316 -1638.498163
91730    gdb_91731                 OC1CC2OC1CC2=O       2.61471    1.594310    1.483830   3.2988   66.53 -0.2328 -0.0169  0.2159   960.5454  0.137368 -458.985592 -458.978282 -458.977338 -459.017399  28.958 -1699.946354 -1710.468425 -1719.951341 -1583.509549
91731    gdb_91732                 OC1CC2OC1OC2=N       2.68352    1.703260    1.530460   1.0585   63.93 -0.2692  0.0104  0.2796   920.7802  0.126742 -475.036177 -475.029321 -475.028377 -475.067394  27.557 -1583.084725 -1593.002505 -1601.892425 -1472.655064
91732    gdb_91733                 OC1CC2OC1OC2=O       2.68159    1.716850    1.539140   2.5252   58.92 -0.2736 -0.0083  0.2652   900.3003  0.114554 -494.936184 -494.929469 -494.928525 -494.967335  26.606 -1532.609156 -1541.726862 -1550.023786 -1428.875644
91733    gdb_91734                  CC1CC2CC1CC2C       2.80425    1.329440    1.256700   0.0997   91.05 -0.2793  0.0798  0.3591  1199.7939  0.232510 -352.391149 -352.382728 -352.381784 -352.423557  34.940 -2363.094100 -2380.029313 -2394.256197 -2194.318652
91734    gdb_91735                  CC1CC2CC1CC2O       2.94402    1.330880    1.256610   1.2955   83.92 -0.2572  0.0793  0.3365  1146.4332  0.208653 -388.317216 -388.308948 -388.308003 -388.349578  33.901 -2180.367244 -2195.620733 -2208.660998 -2024.677869
91735    gdb_91736                  CC1CC2CC1OC2C       2.83719    1.428530    1.320620   1.4340   84.30 -0.2365  0.0827  0.3191  1128.5617  0.208092 -388.318776 -388.310502 -388.309558 -388.351076  33.683 -2181.346158 -2196.595882 -2209.636774 -2025.617877
91736    gdb_91737                  CC1CC2OC1CC2C       3.01184    1.340210    1.258250   1.4356   83.71 -0.2476  0.0801  0.3277  1160.4199  0.208471 -388.318341 -388.310070 -388.309126 -388.350821  33.539 -2181.073192 -2196.324798 -2209.365690 -2025.457862
91737    gdb_91738                  CC1CC2OC1CC2O       3.17395    1.338000    1.256670   1.9766   76.34 -0.2463  0.0767  0.3231  1107.9349  0.185242 -424.244653 -424.236803 -424.235859 -424.276736  32.054 -1998.500076 -2012.238130 -2024.093030 -1855.750563
91738    gdb_91739                  CC1CC2OC1OC2C       3.03159    1.444400    1.329630   1.5440   76.80 -0.2505  0.0855  0.3361  1087.4654  0.184193 -424.250058 -424.241972 -424.241028 -424.282371  32.131 -2001.891762 -2015.481724 -2027.336624 -1859.286577
91739    gdb_91740                  CC1OC2CC1CC2O       3.01108    1.382370    1.322840   2.1155   77.14 -0.2376  0.0768  0.3145  1084.1881  0.184443 -424.241795 -424.233733 -424.232789 -424.273982  32.569 -1996.706655 -2010.311678 -2022.166578 -1854.022404
91740    gdb_91741                  CC1OC2CC1OC2C       2.92191    1.474890    1.378230   1.1799   77.50 -0.2383  0.0912  0.3296  1070.9621  0.183770 -424.241748 -424.233675 -424.232731 -424.273893  32.375 -1996.677162 -2010.275282 -2022.130182 -1853.966555
91741    gdb_91742                  CC1OC2OC1CC2O       3.11547    1.406060    1.339330   1.4207   69.63 -0.2439  0.0740  0.3179  1044.3266  0.160658 -460.170559 -460.162782 -460.161838 -460.202585  30.898 -1815.672191 -1827.678321 -1838.347229 -1686.001849
91742    gdb_91743                  OC1CC2CC1CC2O       2.95958    1.375680    1.288120   1.1487   76.77 -0.2567  0.0763  0.3330  1082.4694  0.185130 -424.243502 -424.235481 -424.234537 -424.275671  32.702 -1997.777813 -2011.408563 -2023.263464 -1855.082266
91743    gdb_91744                  OC1CC2OC1CC2O       3.16552    1.387350    1.291700   2.5199   69.25 -0.2474  0.0659  0.3134  1042.7755  0.161535 -460.169700 -460.162035 -460.161091 -460.201665  30.950 -1815.133161 -1827.209572 -1837.878480 -1685.424541
91744    gdb_91745                 CC1CC2CC1CC=C2       2.26164    1.773050    1.524890   0.2630   88.54 -0.2313  0.0289  0.2602  1046.5481  0.209986 -351.188731 -351.181060 -351.180116 -351.220408  32.332 -2236.417603 -2252.046342 -2265.087234 -2080.554408
91745    gdb_91746                 CC1CC2CC1OC=N2       2.46693    1.843560    1.599730   2.1828   77.05 -0.2432  0.0250  0.2682   962.9398  0.174716 -403.181567 -403.174237 -403.173293 -403.213112  29.778 -1946.984724 -1960.160531 -1971.422435 -1810.531010
91746    gdb_91747                 CC1CC2OC1CC=C2       2.32348    1.831120    1.565120   1.4319   81.12 -0.2358  0.0207  0.2565   998.1672  0.185884 -387.112547 -387.105055 -387.104111 -387.144197  30.944 -2052.278225 -2066.241555 -2078.096455 -1909.513025
91747    gdb_91748                 CC1OC2CC1CC=C2       2.31323    1.850480    1.611540   1.6095   81.46 -0.2293  0.0145  0.2438   987.1272  0.185577 -387.113398 -387.105895 -387.104951 -387.144958  31.065 -2052.812235 -2066.768662 -2078.623562 -1909.990559
91748    gdb_91749                 CC1OC2OC1CC=C2       2.38529    1.908540    1.651120   1.8422   73.90 -0.2365  0.0076  0.2441   940.2820  0.161571 -423.040488 -423.033226 -423.032282 -423.071886  29.556 -1870.727321 -1883.057245 -1893.726153 -1740.918926
91749    gdb_91750                 OC1CC2CC1CC=C2       2.21660    1.893010    1.615420   1.4761   81.28 -0.2410  0.0183  0.2593   978.1366  0.186711 -387.115553 -387.108216 -387.107272 -387.146995  30.929 -2054.164517 -2068.225111 -2080.080011 -1911.268795
91750    gdb_91751                 OC1CC2CC1OC=N2       2.52549    1.878020    1.621400   1.7529   69.80 -0.2541  0.0138  0.2680   911.8448  0.151248 -439.106296 -439.099315 -439.098371 -439.137499  28.488 -1763.418262 -1775.035336 -1785.111248 -1639.864877
91751    gdb_91752                 OC1CC2OC1CC=C2       2.26567    1.978530    1.675440   1.3078   74.12 -0.2427  0.0088  0.2515   926.3021  0.162598 -423.038775 -423.031713 -423.030769 -423.069926  29.474 -1869.652398 -1882.107824 -1892.776732 -1739.689009
91752    gdb_91753                  CC1CC2CC1CCC2       2.23832    1.649520    1.464290   0.0715   90.33 -0.2843  0.0733  0.3575  1105.5136  0.233847 -352.396275 -352.388275 -352.387331 -352.428054  33.886 -2366.310711 -2383.510105 -2397.736989 -2197.140560
91753    gdb_91754                  CC1CC2CC1CCO2       2.34776    1.669970    1.503980   1.4410   83.39 -0.2367  0.0720  0.3087  1052.4943  0.209867 -388.315822 -388.308112 -388.307168 -388.347382  32.387 -2179.492497 -2195.096135 -2208.137028 -2023.299859
91754    gdb_91755                  CC1CC2CC1COC2       2.29217    1.746270    1.547520   1.2860   83.69 -0.2451  0.0751  0.3203  1038.2120  0.210051 -388.316482 -388.308813 -388.307869 -388.348078  32.086 -2179.906653 -2195.536019 -2208.576911 -2023.736605
91755    gdb_91756                  CC1CC2CC1OCC2       2.31636    1.720020    1.512780   1.3454   83.53 -0.2371  0.0731  0.3101  1048.6540  0.209799 -388.315990 -388.308155 -388.307211 -388.347741  32.453 -2179.597918 -2195.123118 -2208.164010 -2023.525135
91756    gdb_91757                  CC1CC2CC1OCO2       2.43777    1.743650    1.556640   1.8694   76.32 -0.2493  0.0719  0.3212   995.8112  0.185906 -424.240766 -424.233227 -424.232283 -424.272308  30.901 -1996.060948 -2009.994158 -2021.849058 -1852.971954
91757    gdb_91758                  CC1CC2CCCC1O2       2.33299    1.683140    1.484430   1.3959   83.10 -0.2369  0.0748  0.3117  1060.2910  0.209909 -388.323468 -388.315695 -388.314751 -388.355141  32.447 -2184.290431 -2199.854536 -2212.895428 -2028.168701
91758    gdb_91759                  CC1CC2CCOC1O2       2.42166    1.761730    1.537910   2.0255   75.96 -0.2496  0.0753  0.3249  1002.2058  0.185975 -424.248447 -424.240880 -424.239935 -424.280034  30.898 -2000.880845 -2014.796485 -2026.650757 -1857.820088
91759    gdb_91760                  CC1CC2COCC1O2       2.38582    1.779820    1.567630   0.7542   76.49 -0.2314  0.0797  0.3111   994.5142  0.186022 -424.241230 -424.233747 -424.232803 -424.272784  30.701 -1996.352113 -2010.320463 -2022.175363 -1853.270648
91760    gdb_91761                  CC1CC2OC1CCO2       2.44495    1.709580    1.530480   2.2285   75.79 -0.2491  0.0726  0.3217  1006.5835  0.186048 -424.247985 -424.240504 -424.239560 -424.279472  30.829 -2000.590936 -2014.560541 -2026.415441 -1857.467428
91761    gdb_91762                  CC1OC2CC1CCC2       2.30228    1.711920    1.543560   1.3980   83.77 -0.2350  0.0765  0.3115  1046.8662  0.209532 -388.324025 -388.316188 -388.315244 -388.355743  32.580 -2184.639953 -2200.163898 -2213.204790 -2028.546462
91762    gdb_91763                  CC1OC2CC1CCO2       2.41784    1.740750    1.589200   2.3288   76.54 -0.2476  0.0763  0.3240   993.4914  0.185904 -424.250574 -424.243089 -424.242145 -424.282002  30.869 -2002.215557 -2016.182652 -2028.037552 -1859.055026
91763    gdb_91764                  CC1OC2CC1COC2       2.30676    1.840550    1.634780   1.9922   77.10 -0.2391  0.0766  0.3157   980.4020  0.185697 -424.241137 -424.233641 -424.232697 -424.272597  30.785 -1996.293754 -2010.253947 -2022.108847 -1853.153304
91764    gdb_91765                  CC1OC2CC1OCC2       2.37828    1.785730    1.593510   0.8370   76.96 -0.2347  0.0796  0.3143   991.6156  0.185515 -424.241899 -424.234258 -424.233314 -424.273533  31.134 -1996.771916 -2010.641120 -2022.496020 -1853.740652
91765    gdb_91766                  CC1OC2CCCC1O2       2.40125    1.750820    1.566450   1.4825   76.52 -0.2440  0.0800  0.3240  1001.7748  0.185594 -424.254553 -424.246951 -424.246007 -424.286149  31.065 -2004.712415 -2018.606092 -2030.460992 -1861.657306
91766    gdb_91767                  CC1OC2COCC1O2       2.40303    1.880730    1.658120   1.1147   69.79 -0.2432  0.0833  0.3265   936.6188  0.161584 -460.169107 -460.161818 -460.160874 -460.200482  29.340 -1814.761048 -1827.073402 -1837.742310 -1684.682197
91767    gdb_91768                  OC1CC2CC1CCC2       2.22720    1.740220    1.530060   1.3287   83.30 -0.2572  0.0712  0.3284  1039.4745  0.210331 -388.322821 -388.315077 -388.314133 -388.354428  32.648 -2183.884432 -2199.466736 -2212.507628 -2027.721287
91768    gdb_91769                  OC1CC2CC1CCO2       2.34260    1.758350    1.570230   1.9208   76.36 -0.2357  0.0677  0.3034   987.5174  0.186404 -424.242050 -424.234592 -424.233648 -424.273439  31.152 -1996.866670 -2010.850708 -2022.705608 -1853.681666
91769    gdb_91770                  OC1CC2CC1COC2       2.25598    1.868880    1.636760   2.3158   76.14 -0.2500  0.0714  0.3215   968.5292  0.186999 -424.244617 -424.237427 -424.236483 -424.275819  30.379 -1998.477486 -2012.629696 -2024.484596 -1855.175138
91770    gdb_91771                  OC1CC2CC1OCC2       2.30222    1.807000    1.579900   2.6352   76.59 -0.2350  0.0666  0.3016   985.9052  0.186374 -424.239318 -424.231862 -424.230918 -424.270675  31.108 -1995.152315 -2009.137608 -2020.992508 -1851.947231
91771    gdb_91772                  OC1CC2CC1OCO2       2.42795    1.829380    1.624530   3.0211   69.38 -0.2496  0.0617  0.3114   934.1640  0.162507 -460.163640 -460.156486 -460.155542 -460.194760  29.552 -1811.330456 -1823.727524 -1834.396432 -1681.091591
91772    gdb_91773                  OC1CC2CCCC1O2       2.30599    1.788900    1.556600   1.9259   76.16 -0.2394  0.0667  0.3061   993.1758  0.186277 -424.249021 -424.241467 -424.240523 -424.280572  31.277 -2001.241035 -2015.164832 -2027.019732 -1858.157688
91773    gdb_91774                  OC1CC2CCOC1O2       2.40010    1.875860    1.614340   1.5862   68.60 -0.2639  0.0753  0.3392   933.7954  0.162865 -460.174713 -460.167598 -460.166654 -460.205909  29.318 -1818.278864 -1830.700404 -1841.369312 -1688.087689
91774    gdb_91775                  OC1CC2COCC1O2       2.32606    1.926950    1.667250   1.3357   69.05 -0.2385  0.0739  0.3124   922.7741  0.163016 -460.168157 -460.161198 -460.160254 -460.199234  28.924 -1814.164915 -1826.684347 -1837.353255 -1683.899066
91775    gdb_91776                  OC1CC2OC1CCO2       2.42414    1.815440    1.605780   2.5546   68.87 -0.2492  0.0620  0.3111   940.0112  0.162519 -460.173266 -460.166042 -460.165097 -460.204562  29.613 -1817.370858 -1829.724000 -1840.392281 -1687.242434
91776    gdb_91777               CC12CC1CC(O)C2=O       2.38265    1.705640    1.245470   1.8957   75.33 -0.2328 -0.0210  0.2118  1064.5003  0.159347 -423.048923 -423.040314 -423.039370 -423.081909  33.004 -1876.020359 -1887.505029 -1898.173937 -1747.208449
91777    gdb_91778               CC12CN1CC(O)C2=O       2.43532    1.737810    1.256840   0.7037   72.13 -0.2396 -0.0337  0.2059  1037.5709  0.147296 -439.083862 -439.075339 -439.074395 -439.116826  32.262 -1749.340725 -1759.990180 -1770.066092 -1626.892384
91778    gdb_91779               CC12NC1CC(O)C2=O       2.37589    1.756090    1.300240   4.6021   71.76 -0.2271 -0.0276  0.1995  1026.2908  0.148188 -439.090436 -439.082208 -439.081264 -439.122930  31.816 -1753.465969 -1764.300539 -1774.376451 -1630.722699
91779    gdb_91780               CC12OC1CC(O)C2=O       2.63966    1.618830    1.162660   3.1486   68.34 -0.2461 -0.0364  0.2097  1062.7054  0.134538 -458.971649 -458.963174 -458.962230 -459.004817  31.653 -1691.196996 -1700.988019 -1710.470935 -1575.614231
91780    gdb_91781               CC1CC2CC2(C)C1=O       2.39146    1.632600    1.185870   2.8197   82.16 -0.2319 -0.0088  0.2232  1135.4167  0.182418 -387.125204 -387.116140 -387.115196 -387.158805  34.560 -2060.220606 -2073.197492 -2085.052392 -1918.679676
91781    gdb_91782               CC1CC2CC2(O)C1=O       2.38699    1.685370    1.213680   2.6455   75.39 -0.2428 -0.0229  0.2199  1077.3874  0.158981 -423.048164 -423.039579 -423.038635 -423.081142  33.136 -1875.544080 -1887.043810 -1897.712718 -1746.727150
91782    gdb_91783               CC1CC2NC2(C)C1=O       2.39265    1.681160    1.224200   3.1727   78.76 -0.2269 -0.0149  0.2119  1099.8251  0.171089 -403.166696 -403.157842 -403.156898 -403.199956  33.731 -1937.653038 -1949.872521 -1961.134425 -1802.275501
91783    gdb_91784               CC1CC2OC2(C)C1=O       2.42118    1.701380    1.236310   2.7625   75.00 -0.2364 -0.0268  0.2096  1077.9155  0.158236 -423.051682 -423.042886 -423.041942 -423.084990  33.041 -1877.751657 -1889.118982 -1899.787890 -1749.141804
91784    gdb_91785               CC1CN2CC2(C)C1=O       2.45173    1.657410    1.195570   1.9112   78.84 -0.2356 -0.0207  0.2149  1109.0072  0.170499 -403.160511 -403.151564 -403.150620 -403.194062  33.745 -1933.771895 -1945.933019 -1957.194923 -1798.576963
91785    gdb_91786               CC1NC2CC2(O)C1=O       2.44686    1.701480    1.217810   2.0035   72.11 -0.2171 -0.0264  0.1907  1053.6190  0.147173 -439.083157 -439.074581 -439.073637 -439.116162  32.858 -1748.898331 -1759.514528 -1769.590440 -1626.475718
91786    gdb_91787               CC1OC2CC2(C)C1=O       2.50136    1.665380    1.195490   1.8696   75.58 -0.2393 -0.0210  0.2182  1090.9271  0.157775 -423.042824 -423.033919 -423.032975 -423.076361  33.305 -1872.193182 -1883.492109 -1894.161017 -1743.727029
91787    gdb_91788               CC1OC2CC2(O)C1=O       2.50598    1.717390    1.215690   1.3127   68.81 -0.2450 -0.0352  0.2098  1035.4816  0.134049 -458.963376 -458.954853 -458.953909 -458.996466  32.062 -1686.005614 -1695.766516 -1705.249432 -1570.373903
91788    gdb_91789               CN1CC2CC2(C)C1=O       2.58628    1.634690    1.163030   3.4728   80.27 -0.2329  0.0337  0.2666  1119.4365  0.171585 -403.193147 -403.184242 -403.183298 -403.226401  33.351 -1954.251279 -1966.438758 -1977.700663 -1818.869977
91789    gdb_91790               CN1CC2CC2(O)C1=O       2.61825    1.678390    1.174000   3.3840   73.10 -0.2409  0.0221  0.2630  1066.8902  0.148074 -439.115722 -439.107246 -439.106302 -439.148501  32.010 -1769.333162 -1780.012110 -1790.088022 -1646.768731
91790    gdb_91791               CN1CC2NC2(C)C1=O       2.63831    1.647900    1.161320   3.8314   76.89 -0.2297  0.0273  0.2570  1100.5202  0.160141 -419.232142 -419.223391 -419.222447 -419.265277  32.577 -1830.116821 -1841.511757 -1852.180665 -1701.038220
91791    gdb_91792               CN1CC2OC2(C)C1=O       2.67976    1.657000    1.160270   3.6967   73.01 -0.2396  0.0130  0.2526  1083.4563  0.147240 -439.115811 -439.107114 -439.106170 -439.148968  31.951 -1769.389010 -1779.929279 -1790.005191 -1647.061778
91792    gdb_91793               OC1CC2CC2(O)C1=O       2.39137    1.751190    1.273400   1.5371   68.69 -0.2434 -0.0345  0.2089  1008.9506  0.135525 -458.971132 -458.962868 -458.961924 -459.003758  31.823 -1690.872574 -1700.796001 -1710.278917 -1574.949699
91793    gdb_91794                CC12CC1CC(O)C2O       2.28815    1.713160    1.264050   2.3254   77.71 -0.2512  0.0536  0.3049  1085.0066  0.183352 -424.228812 -424.220144 -424.219200 -424.261372  34.756 -1988.559706 -2001.784458 -2013.639358 -1846.109515
91794    gdb_91795                CC12CN1CC(O)C2O       2.36596    1.714650    1.275360   1.0849   73.88 -0.2323  0.0594  0.2917  1059.0614  0.171296 -440.266658 -440.257935 -440.256990 -440.299406  34.190 -1863.704240 -1876.005299 -1887.266575 -1727.749395
91795    gdb_91796                CC12NC1CC(O)C2O       2.30572    1.781280    1.305500   3.3533   73.98 -0.2380  0.0663  0.3044  1045.7053  0.172544 -440.280785 -440.272578 -440.271634 -440.312897  33.209 -1872.569060 -1885.193913 -1896.455817 -1736.215119
91796    gdb_91797                CC12OC1CC(O)C2O       2.32985    1.808010    1.312120   2.7625   70.06 -0.2492  0.0764  0.3256  1026.3245  0.159608 -460.164676 -460.156476 -460.155531 -460.196834  32.751 -1811.980556 -1823.721249 -1834.389530 -1682.393045
91797    gdb_91798                CC1C(O)CC2CC12C       2.22501    1.682040    1.237370   1.4003   84.86 -0.2518  0.0699  0.3217  1138.7744  0.206012 -388.300802 -388.291538 -388.290594 -388.333856  36.819 -2170.067312 -2184.695801 -2197.736693 -2014.812172
91798    gdb_91799                CC1C(O)CC2CC12O       2.24125    1.710090    1.251710   1.1611   77.51 -0.2483  0.0693  0.3176  1088.5859  0.182365 -424.224613 -424.215616 -424.214672 -424.257427  35.710 -1985.924795 -1998.943097 -2010.797997 -1843.633992
91799    gdb_91800                CC1C(O)CC2NC12C       2.24434    1.742420    1.270060   3.2996   81.26 -0.2414  0.0671  0.3084  1101.9584  0.195406 -404.351908 -404.343133 -404.342189 -404.384549  35.211 -2053.532615 -2067.578777 -2080.026673 -1904.395689
91800    gdb_91801                CC1C(O)CC2OC12C       2.26942    1.768450    1.276820   2.7597   77.29 -0.2540  0.0778  0.3319  1081.9398  0.182382 -424.236969 -424.228165 -424.227221 -424.269735  34.764 -1993.678297 -2006.817708 -2018.672608 -1851.357373
91801    gdb_91802                CC1C(O)CN2CC12C       2.27233    1.709290    1.251130   1.4596   81.26 -0.2187  0.0658  0.2845  1111.1102  0.194245 -404.338985 -404.329819 -404.328875 -404.372026  35.999 -2045.423316 -2059.224122 -2071.672018 -1896.537393
91802    gdb_91803                CC1CC2CC2(C)C1C       2.41923    1.388610    1.171530   0.2783   91.58 -0.2490  0.0760  0.3251  1243.3934  0.229402 -352.368026 -352.358466 -352.357521 -352.401645  38.118 -2348.584209 -2364.804690 -2379.030946 -2180.568675
91803    gdb_91804                CC1CC2CC2(C)C1O       2.52167    1.406680    1.206410   1.4247   84.94 -0.2527  0.0672  0.3199  1188.1172  0.205958 -388.296693 -388.287413 -388.286468 -388.330069  36.779 -2167.488877 -2182.107327 -2195.147591 -2012.435796
91804    gdb_91805                CC1CC2CC2(O)C1C       2.46397    1.408760    1.165700   1.5087   84.20 -0.2353  0.0721  0.3074  1195.7919  0.205638 -388.291543 -388.282242 -388.281298 -388.325072  37.006 -2164.257206 -2178.862478 -2191.903370 -2009.300133
91805    gdb_91806                CC1CC2CC2(O)C1O       2.57722    1.416100    1.208420   2.7173   77.52 -0.2422  0.0635  0.3056  1139.9457  0.182177 -424.218626 -424.209613 -424.208669 -424.251754  35.700 -1982.167899 -1995.176161 -2007.031061 -1840.074134
91806    gdb_91807                CC1CC2NC2(C)C1O       2.59273    1.428220    1.211340   2.9371   81.36 -0.2400  0.0665  0.3066  1161.1954  0.194992 -404.346320 -404.337344 -404.336400 -404.379581  35.460 -2050.026095 -2063.946127 -2076.394023 -1901.278224
91807    gdb_91808                CC1CC2OC2(C)C1C       2.51908    1.453090    1.163940   1.8129   84.47 -0.2498  0.0767  0.3265  1196.1356  0.205291 -388.300951 -388.291558 -388.290614 -388.334743  36.631 -2170.160810 -2184.708352 -2197.749244 -2015.368773
91808    gdb_91809                CC1CC2OC2(C)C1O       2.63091    1.461660    1.201360   2.3817   77.48 -0.2494  0.0744  0.3238  1141.6638  0.182092 -424.231018 -424.222021 -424.221077 -424.264478  34.965 -1989.943991 -2002.962292 -2014.817192 -1848.058558
91809    gdb_91810                CC1CN2CC2(C)C1O       2.56204    1.429260    1.244340   2.1675   81.48 -0.2223  0.0616  0.2838  1152.6946  0.194175 -404.335037 -404.325870 -404.324926 -404.368320  35.926 -2042.945911 -2056.746089 -2069.193985 -1894.211845
91810    gdb_91811                CC1OC2CC2(C)C1C       2.32991    1.610960    1.202890   1.4443   84.37 -0.2216  0.0763  0.2979  1161.9302  0.205263 -388.290854 -388.281471 -388.280526 -388.324317  36.779 -2163.824852 -2178.378668 -2191.418933 -2008.826364
91811    gdb_91812                CC1OC2CC2(C)C1O       2.55509    1.491490    1.214950   1.3683   77.96 -0.2377  0.0690  0.3067  1134.4997  0.181274 -424.218744 -424.209424 -424.208480 -424.252475  35.700 -1982.241945 -1995.057561 -2006.912461 -1840.526568
91812    gdb_91813                CC1OC2CC2(O)C1C       2.34557    1.639940    1.213530   1.3525   77.11 -0.2190  0.0694  0.2884  1110.9415  0.181618 -424.213347 -424.204296 -424.203351 -424.246471  35.588 -1978.855279 -1991.839695 -2003.693968 -1836.759004
91813    gdb_91814                CC1OC2CC2(O)C1O       2.65989    1.485040    1.236880   1.9434   70.83 -0.2356  0.0677  0.3034  1081.5754  0.157777 -460.140785 -460.131948 -460.131004 -460.173787  34.360 -1796.988738 -1808.329708 -1818.998616 -1667.930845
91814    gdb_91815                OC1CC2CC2(O)C1O       2.62009    1.451010    1.210120   1.5186   70.14 -0.2483  0.0567  0.3050  1084.3852  0.158947 -460.146225 -460.137370 -460.136426 -460.179860  34.108 -1800.402387 -1811.732062 -1822.400970 -1671.741707
91815    gdb_91816               CC12CC1CC(O)C=C2       3.24423    1.228450    1.043570   1.3850   84.17 -0.2328  0.0186  0.2514  1224.1531  0.183089 -387.091469 -387.082769 -387.081825 -387.124336  34.503 -2039.051590 -2052.256889 -2064.111789 -1897.050068
91816    gdb_91817               CC12CN1CC(O)C=C2       3.26755    1.281940    1.084890   1.8137   80.87 -0.2169  0.0114  0.2283  1175.5459  0.171025 -403.126005 -403.117379 -403.116435 -403.158847  33.752 -1912.119069 -1924.481624 -1935.743528 -1776.479234
91817    gdb_91818               CC12NC1CC(O)C=C2       3.34159    1.228530    1.037960   1.9163   80.54 -0.2377  0.0077  0.2454  1206.8944  0.171881 -403.135157 -403.126678 -403.125734 -403.167884  33.572 -1917.862032 -1930.316830 -1941.578734 -1782.150033
91818    gdb_91819               CC12OC1CC(O)C=C2       3.44693    1.234400    1.036910   2.9206   76.51 -0.2447  0.0002  0.2448  1189.1715  0.158667 -423.018720 -423.010172 -423.009228 -423.051635  33.139 -1857.067705 -1868.590653 -1879.259561 -1728.211242
91819    gdb_91820               CC1CC2CC2(C)C=C1       3.19421    1.220390    1.036760   0.2944   91.82 -0.2266  0.0236  0.2502  1282.9258  0.206729 -351.168197 -351.159296 -351.158351 -351.201206  35.614 -2223.532333 -2238.389236 -2251.429501 -2068.504980
91820    gdb_91821               CC1CC2CC2(O)C=C1       3.28426    1.226610    1.034580   1.6430   84.33 -0.2258  0.0111  0.2369  1233.1049  0.183096 -387.091790 -387.083216 -387.082271 -387.124513  34.410 -2039.253020 -2052.537386 -2064.391658 -1897.161137
91821    gdb_91822               CC1CC2NC2(C)C=C1       3.29500    1.226300    1.034500   1.6159   88.20 -0.2310  0.0183  0.2493  1263.0563  0.195276 -367.210687 -367.201917 -367.200972 -367.243664  34.826 -2101.591019 -2115.640946 -2128.088214 -1952.920960
91822    gdb_91823               CC1CC2OC2(C)C=C1       3.39161    1.227310    1.029830   2.0106   84.12 -0.2397  0.0058  0.2455  1247.5481  0.182401 -387.096499 -387.087756 -387.086812 -387.129600  34.216 -2042.207960 -2055.386277 -2067.241177 -1900.353276
91823    gdb_91824               CC1OC2CC2(C)C=C1       3.32848    1.293960    1.090200   1.1782   85.11 -0.2308  0.0146  0.2453  1205.0016  0.182130 -387.088008 -387.079290 -387.078345 -387.120897  34.363 -2036.879781 -2050.073786 -2061.928058 -1894.892065
91824    gdb_91825               CC1OC2CC2(O)C=C1       3.42043    1.301560    1.088910   1.8784   77.64 -0.2300  0.0024  0.2324  1155.1809  0.158528 -423.010600 -423.002223 -423.001279 -423.043180  33.123 -1851.972332 -1863.602584 -1874.271492 -1722.905653
91825    gdb_91826               OC1CC2CC2(O)C=C1       3.33776    1.234300    1.041370   1.9725   76.77 -0.2313  0.0060  0.2373  1174.6575  0.159425 -423.014760 -423.006379 -423.005434 -423.047343  33.309 -1854.582769 -1866.210511 -1876.878791 -1725.517973
91826    gdb_91827               CC1CC2(CC2O1)C#C       3.50826    1.170280    1.013070   0.8311   82.68 -0.2355  0.0465  0.2821  1227.9683  0.158148 -385.852117 -385.843516 -385.842572 -385.885145  33.561 -1889.198676 -1900.688993 -1911.357901 -1760.669145
91827    gdb_91828               CC1CC2(CC2O1)C#N       3.71106    1.159450    1.049030   3.8300   76.82 -0.2533  0.0276  0.2809  1180.4520  0.148139 -401.958530 -401.950219 -401.949275 -401.992048  31.306 -1807.369620 -1818.152734 -1828.228646 -1685.524942
91828    gdb_91829               CC1CC2CC2(C1)C#C       3.16747    1.158100    0.985300   0.9501   89.62 -0.2316  0.0522  0.2838  1288.7811  0.182538 -349.930236 -349.921428 -349.920484 -349.963368  34.948 -2074.552284 -2087.690440 -2099.545340 -1932.973076
91829    gdb_91830               CC1CC2CC2(C1)C#N       3.18134    1.163110    0.989440   4.4520   83.82 -0.2723  0.0328  0.3050  1259.8640  0.172571 -366.039133 -366.030743 -366.029799 -366.072050  32.631 -1994.281960 -2006.793235 -2018.055139 -1858.945212
91830    gdb_91831               CC1CC2CC2(N1)C#N       3.46152    1.185820    1.074720   5.0937   80.24 -0.2308  0.0298  0.2607  1185.3994  0.160789 -382.076937 -382.068530 -382.067586 -382.109945  32.329 -1869.400139 -1881.011566 -1891.680474 -1740.497868
91831    gdb_91832               CC1CC2CC2(O1)C#C       3.11974    1.265210    1.056650   1.7727   82.95 -0.2300  0.0386  0.2686  1200.3284  0.158109 -385.851422 -385.842865 -385.841921 -385.884381  33.497 -1888.762557 -1900.280485 -1910.949393 -1760.189728
91832    gdb_91833               CC1CC2CC2(O1)C#N       3.13051    1.271290    1.061790   4.8792   77.23 -0.2611  0.0185  0.2796  1172.5054  0.147938 -401.958032 -401.949851 -401.948906 -401.990817  31.330 -1807.057120 -1817.921811 -1827.997095 -1684.752478
91833    gdb_91834               CC1CC2NC2(C1)C#C       3.40211    1.141540    0.981400   1.1746   86.59 -0.2302  0.0366  0.2668  1272.7086  0.171141 -365.972936 -365.964240 -365.963295 -366.006191  34.102 -1952.742747 -1965.062004 -1976.323280 -1817.618097
91834    gdb_91835               CC1CC2NC2(C1)C#N       3.40552    1.147360    0.986470   3.4651   80.88 -0.2612  0.0154  0.2767  1243.4111  0.161000 -382.079572 -382.071270 -382.070326 -382.112616  31.894 -1871.053625 -1882.730940 -1893.399848 -1742.173944
91835    gdb_91836               CC1CC2OC2(C1)C#C       3.63244    1.179520    1.084750   1.8775   82.07 -0.2514  0.0268  0.2782  1187.7844  0.158538 -385.858861 -385.850404 -385.849460 -385.891520  33.190 -1893.430596 -1905.011275 -1915.680183 -1764.669515
91836    gdb_91837               CC1CC2OC2(C1)C#N       3.63470    1.184430    1.089120   4.3995   76.42 -0.2854  0.0049  0.2903  1159.9591  0.148260 -401.963813 -401.955714 -401.954770 -401.996297  31.114 -1810.684750 -1821.600896 -1831.676808 -1688.191228
91837    gdb_91838               CC1CN2CC2(C1)C#C       3.55533    1.164850    1.056450   1.8798   85.60 -0.2302  0.0394  0.2696  1220.4650  0.170890 -365.964089 -365.955412 -365.954468 -365.997044  34.005 -1947.191175 -1959.522354 -1970.784258 -1811.878272
91838    gdb_91839               CC1CN2CC2(C1)C#N       3.55973    1.170050    1.061820   5.1204   79.81 -0.2542  0.0188  0.2731  1191.6865  0.160735 -382.071066 -382.062768 -382.061823 -382.103828  31.848 -1865.716034 -1877.395859 -1888.064139 -1736.659395
91839    gdb_91840               CC1OC2CC2(O1)C#C       3.41886    1.277510    1.079540   0.6534   75.71 -0.2385  0.0273  0.2658  1145.3739  0.133748 -421.774503 -421.766180 -421.765236 -421.807240  32.064 -1704.161959 -1714.048991 -1723.531907 -1588.564761
91840    gdb_91841               CC1OC2CC2(O1)C#N       3.42606    1.284830    1.085400   3.4811   70.24 -0.2692  0.0059  0.2751  1117.3629  0.123528 -437.879419 -437.871470 -437.870526 -437.911968  29.919 -1621.393522 -1630.626062 -1639.515982 -1512.055727
91841    gdb_91842               CN1CC2CC2(C1)C#N       3.61886    1.171680    1.061200   4.4385   80.76 -0.2172  0.0301  0.2473  1186.3495  0.160607 -382.070057 -382.061518 -382.060574 -382.103338  31.918 -1865.082877 -1876.611473 -1887.280381 -1736.351916
91842    gdb_91843               CN1CC2NC2(C1)C#N       3.74470    1.192990    1.092220   3.1638   77.80 -0.2189  0.0129  0.2318  1147.9536  0.149397 -398.110959 -398.102752 -398.101808 -398.143702  30.975 -1742.145079 -1752.992827 -1763.068739 -1619.453892
91843    gdb_91844               CN1CC2OC2(C1)C#C       3.79894    1.202450    1.098430   1.0614   79.22 -0.2107  0.0221  0.2328  1153.4364  0.146725 -401.887605 -401.879151 -401.878207 -401.920463  32.321 -1762.863544 -1773.556925 -1783.632837 -1640.604710
91844    gdb_91845               CN1CC2OC2(C1)C#N       3.80555    1.206850    1.103490   3.8181   73.65 -0.2277 -0.0002  0.2275  1125.6678  0.136413 -417.991780 -417.983677 -417.982733 -418.024459  30.267 -1679.630122 -1689.654579 -1699.137495 -1563.636339
91845    gdb_91846               OC1CC2CC2(C1)C#C       3.52810    1.177960    1.094340   2.0536   82.31 -0.2334  0.0536  0.2869  1169.8650  0.159461 -385.859098 -385.850756 -385.849812 -385.891511  33.406 -1893.579316 -1905.232158 -1915.901066 -1764.663867
91846    gdb_91847               OC1CC2CC2(C1)C#N       3.52782    1.185660    1.102100   5.2546   76.55 -0.2743  0.0345  0.3088  1139.5208  0.149401 -401.967839 -401.959898 -401.958954 -402.000056  31.145 -1813.211101 -1824.226394 -1834.302306 -1690.550034
91847    gdb_91848               OC1CC2NC2(C1)C#C       3.66719    1.196700    1.120290   2.8038   78.96 -0.2425  0.0286  0.2712  1133.6119  0.148577 -401.906857 -401.898948 -401.898004 -401.938902  31.955 -1774.944347 -1785.979720 -1796.055632 -1652.175349
91848    gdb_91849               OC1CC2NC2(C1)C#N       3.44083    1.158940    0.994150   3.9531   73.67 -0.2642  0.0126  0.2768  1184.7761  0.137369 -418.002180 -417.994123 -417.993178 -418.034985  30.732 -1686.156216 -1696.209538 -1705.691826 -1570.241499
91849    gdb_91850               OC1CC2OC2(C1)C#C       3.71391    1.191920    1.089570   2.9083   75.13 -0.2495  0.0268  0.2763  1138.4083  0.134616 -421.780733 -421.772434 -421.771490 -421.813376  32.089 -1708.071340 -1717.973432 -1727.456348 -1592.415157
91850    gdb_91851               OC1CC2OC2(C1)C#N       3.71718    1.198160    1.096220   5.3716   69.58 -0.2721  0.0048  0.2768  1109.4198  0.124316 -437.885567 -437.877631 -437.876687 -437.918020  30.010 -1625.251448 -1634.492145 -1643.382065 -1515.853411
91851    gdb_91852               OC1CN2CC2(C1)C#C       3.63450    1.200890    1.107900   2.0096   78.67 -0.2284  0.0391  0.2675  1140.5590  0.147547 -401.892727 -401.884523 -401.883579 -401.925054  32.534 -1766.077645 -1776.927903 -1787.003815 -1643.485604
91852    gdb_91853               OC1CN2CC2(C1)C#N       3.63718    1.207990    1.115640   5.4917   72.97 -0.2505  0.0187  0.2692  1111.0220  0.137368 -417.999564 -417.991737 -417.990793 -418.031700  30.377 -1684.514653 -1694.712301 -1704.195217 -1568.180132
91853    gdb_91854               CC1CC2(CC2O1)C=O       2.96103    1.271060    1.023390   1.8349   77.08 -0.2479 -0.0207  0.2272  1203.3376  0.158570 -423.035145 -423.026725 -423.025780 -423.068285  32.054 -1867.374540 -1878.977809 -1889.646090 -1738.659267
91854    gdb_91855               CC1CC2CC2(C1)C=O       3.60504    1.086940    0.966880   3.0204   83.64 -0.2449 -0.0187  0.2262  1294.9466  0.182811 -387.113273 -387.104585 -387.103641 -387.146548  33.495 -2052.733796 -2065.946626 -2077.801526 -1910.988298
91855    gdb_91856               CC1CC2CC2(O1)C=O       3.58564    1.172710    1.028710   3.2308   76.91 -0.2426 -0.0245  0.2181  1210.0242  0.158357 -423.036081 -423.027600 -423.026656 -423.069239  32.191 -1867.961889 -1879.526879 -1890.195787 -1739.257910
91856    gdb_91857               CC1CC2NC2(C1)C=O       3.87399    1.083140    0.961700   2.6011   80.68 -0.2503 -0.0324  0.2179  1277.2996  0.171656 -403.156637 -403.148147 -403.147203 -403.189813  32.531 -1931.340925 -1943.788821 -1955.050725 -1795.910678
91857    gdb_91858               CC1CC2OC2(C1)C=O       2.98582    1.219190    0.990560   2.6865   76.47 -0.2546 -0.0356  0.2190  1236.4705  0.158506 -423.037491 -423.028981 -423.028037 -423.071023  32.056 -1868.846676 -1880.393469 -1891.062377 -1740.377386
91858    gdb_91859               CC1CN2CC2(C1)C=O       3.11299    1.223560    1.056920   3.0805   79.35 -0.2406 -0.0237  0.2169  1207.2380  0.171195 -403.147071 -403.138481 -403.137537 -403.180339  32.669 -1925.338174 -1937.723319 -1948.985223 -1789.965657
91859    gdb_91860               CC1OC2CC2(O1)C=O       3.89270    1.195270    1.054420   2.1813   69.94 -0.2541 -0.0331  0.2210  1152.3605  0.133991 -458.958394 -458.950159 -458.949215 -458.991278  30.769 -1682.879364 -1692.820989 -1702.303905 -1567.118386
91860    gdb_91861               CN1CC2NC2(C1)C=O       3.14884    1.289000    1.114480   2.0641   76.38 -0.2204 -0.0384  0.1820  1142.3100  0.160169 -419.181819 -419.173527 -419.172582 -419.214805  31.428 -1798.538685 -1810.221648 -1820.889928 -1669.366585
91861    gdb_91862               CN1CC2OC2(C1)C=O       3.10915    1.266050    1.019140   2.6009   74.08 -0.2186 -0.0396  0.1789  1188.0744  0.146535 -439.069833 -439.061457 -439.060513 -439.102867  31.097 -1740.537401 -1751.279100 -1761.355012 -1618.132985
91862    gdb_91863               OC1CC2CC2(C1)C=O       3.65206    1.153490    1.083620   3.7130   76.29 -0.2448 -0.0187  0.2260  1164.9168  0.159552 -423.040895 -423.032601 -423.031657 -423.073597  32.075 -1870.982717 -1882.665052 -1893.333960 -1741.992594
91863    gdb_91864               OC1CC2NC2(C1)C=O       3.71043    1.186320    1.125220   2.1698   73.01 -0.2580 -0.0413  0.2167  1122.0131  0.148971 -439.089397 -439.081640 -439.080696 -439.121498  30.478 -1752.813987 -1763.944114 -1774.020026 -1629.824106
91864    gdb_91865               OC1CC2OC2(C1)C=O       3.34162    1.240880    1.124440   2.4109   68.87 -0.2641 -0.0442  0.2199  1107.4197  0.135653 -458.968454 -458.960624 -458.959679 -459.000807  30.221 -1689.192105 -1699.387871 -1708.870159 -1573.097920
91865    gdb_91866               OC1CN2CC2(C1)C=O       3.21768    1.257280    1.111960   3.5910   72.62 -0.2389 -0.0239  0.2150  1125.6883  0.147745 -439.075669 -439.067540 -439.066596 -439.108278  31.258 -1744.199544 -1755.096237 -1765.172149 -1621.528437
91866    gdb_91867               CC1CC(=O)C2CC2O1       2.40121    1.611410    1.068740   2.1160   76.43 -0.2378 -0.0146  0.2232  1144.3087  0.159446 -423.042510 -423.034351 -423.033406 -423.075173  31.725 -1871.996144 -1883.763193 -1894.431473 -1742.981549
91867    gdb_91868               CC1CC2CC2C(=N)O1       2.32820    1.688500    1.083270   3.3030   80.89 -0.2500  0.0227  0.2727  1153.3428  0.172531 -403.164024 -403.155755 -403.154811 -403.196994  32.235 -1935.976334 -1948.562910 -1959.824814 -1800.416820
91868    gdb_91869               CC1CC2CC2C(=O)C1       2.28301    1.555770    1.041020   3.3375   82.69 -0.2307 -0.0048  0.2259  1204.1429  0.184030 -387.122212 -387.113846 -387.112902 -387.155039  32.999 -2058.343099 -2071.757987 -2083.612887 -1916.316477
91869    gdb_91870               CC1CC2CC2C(=O)N1       2.35594    1.608250    1.047040   3.9169   79.53 -0.2334  0.0250  0.2585  1174.9972  0.173220 -403.189624 -403.181373 -403.180429 -403.222474  32.270 -1952.040564 -1964.638435 -1975.900339 -1816.405749
91870    gdb_91871               CC1CC2CC2C(=O)O1       2.37634    1.668780    1.075650   4.4919   75.65 -0.2542  0.0092  0.2634  1138.9540  0.160306 -423.065078 -423.056947 -423.056002 -423.097943  31.320 -1886.157767 -1897.942386 -1908.610667 -1757.269929
91871    gdb_91872               CC1CC2CN2C(=O)C1       2.62829    1.501580    1.063640   3.7667   79.38 -0.2393  0.0083  0.2476  1167.7473  0.172373 -403.170368 -403.162140 -403.161195 -403.203250  31.977 -1939.957251 -1952.569555 -1963.830831 -1804.342516
91872    gdb_91873               CC1CC2CN2C(=O)N1       2.61324    1.594180    1.088760   4.7641   76.28 -0.2396  0.0453  0.2849  1127.4903  0.161562 -419.235284 -419.227234 -419.226289 -419.267722  31.404 -1832.088454 -1843.923274 -1854.591554 -1702.572479
91873    gdb_91874               CC1CC2CN2C(=O)O1       2.65920    1.638760    1.112330   5.2015   72.55 -0.2593  0.0295  0.2888  1096.0272  0.148838 -439.110446 -439.102630 -439.101686 -439.142722  30.167 -1766.022424 -1777.115528 -1787.191440 -1643.142357
91874    gdb_91875               CC1CC2NC2C(=N)O1       2.36309    1.700430    1.086040   3.5525   77.58 -0.2501  0.0140  0.2641  1132.4106  0.161174 -419.203708 -419.195615 -419.194671 -419.236438  31.381 -1812.274230 -1824.082067 -1834.750975 -1682.941487
91875    gdb_91876               CC1CC2NC2C(=O)C1       2.30784    1.580690    1.062580   3.2942   79.30 -0.2322 -0.0119  0.2203  1172.4622  0.172713 -403.163616 -403.155402 -403.154458 -403.196338  32.140 -1935.720310 -1948.341399 -1959.603303 -1800.005174
91876    gdb_91877               CC1CC2NC2C(=O)N1       2.38448    1.622620    1.052940   4.2192   76.18 -0.2316  0.0167  0.2483  1152.3135  0.161793 -419.228489 -419.220369 -419.219425 -419.261217  31.510 -1827.824530 -1839.615425 -1850.284333 -1698.490533
91877    gdb_91878               CC1CC2NC2C(=O)O1       2.40484    1.685700    1.082210   4.9562   72.27 -0.2497 -0.0002  0.2495  1116.0109  0.148871 -439.103307 -439.095323 -439.094379 -439.136004  30.523 -1761.542637 -1772.530320 -1782.606232 -1638.926751
91878    gdb_91879               CC1CC2OC2C(=N)O1       2.38712    1.713450    1.096550   3.9183   73.83 -0.2651 -0.0002  0.2650  1109.3425  0.148400 -439.086170 -439.078180 -439.077236 -439.118827  30.596 -1750.789016 -1761.772933 -1771.848845 -1628.148029
91879    gdb_91880               CC1CC2OC2C(=O)C1       2.33800    1.589980    1.073990   3.1773   75.51 -0.2436 -0.0261  0.2175  1148.7111  0.159849 -423.046047 -423.037918 -423.036974 -423.078743  31.394 -1874.215643 -1886.001517 -1896.670425 -1745.221756
91880    gdb_91881               CC1CC2OC2C(=O)N1       2.40655    1.634280    1.061940   4.7088   72.34 -0.2431  0.0021  0.2453  1129.8534  0.148995 -439.110067 -439.102039 -439.101094 -439.142757  30.747 -1765.784598 -1776.744670 -1786.819955 -1643.164319
91881    gdb_91882               CC1CC2OC2C(=O)O1       2.42491    1.699620    1.091680   4.8702   68.55 -0.2653 -0.0152  0.2501  1093.7075  0.136066 -458.984243 -458.976345 -458.975400 -459.016922  29.763 -1699.099844 -1709.252940 -1718.735228 -1583.210227
91882    gdb_91883               CC1CN2CC2C(=N)O1       2.39727    1.711410    1.090760   2.7975   77.68 -0.2372  0.0141  0.2513  1126.0990  0.160513 -419.196009 -419.187830 -419.186886 -419.229109  31.380 -1807.443038 -1819.196909 -1829.865817 -1678.342474
91883    gdb_91884               CC1CN2CC2C(=O)C1       2.34014    1.588130    1.055000   2.9520   79.73 -0.2318 -0.0176  0.2141  1172.0053  0.171879 -403.153558 -403.145251 -403.144306 -403.186435  32.239 -1929.408825 -1941.971555 -1953.232832 -1793.790952
91884    gdb_91885               CC1CN2CC2C(=O)N1       2.40639    1.646280    1.064770   3.5091   76.32 -0.2311  0.0178  0.2489  1141.4683  0.161145 -419.221937 -419.213756 -419.212811 -419.254792  31.520 -1823.713091 -1835.465708 -1846.133988 -1694.458788
91885    gdb_91886               CC1CN2CC2C(=O)O1       2.43451    1.701990    1.092030   3.4977   72.42 -0.2440  0.0005  0.2445  1107.1044  0.148379 -439.097253 -439.089258 -439.088314 -439.129997  30.421 -1757.743698 -1768.724478 -1778.800390 -1635.157305
91886    gdb_91887               CC1OC2CC2C(=N)O1       2.43653    1.760460    1.119700   2.2339   74.01 -0.2578  0.0145  0.2723  1091.5567  0.148327 -439.090285 -439.082348 -439.081404 -439.122816  30.698 -1753.371215 -1764.388391 -1774.464303 -1630.651162
91887    gdb_91888               CC1OC2CC2C(=O)O1       2.47063    1.752540    1.121040   3.5770   68.82 -0.2636  0.0000  0.2636  1072.6166  0.136046 -458.991106 -458.983298 -458.982354 -459.023552  29.804 -1703.406438 -1713.616010 -1723.098926 -1587.370612
91888    gdb_91889               CN1CC2CC2C(=O)C1       2.36507    1.624530    1.070320   3.4141   80.00 -0.2169 -0.0088  0.2081  1159.1488  0.172075 -403.150804 -403.142541 -403.141597 -403.183626  32.000 -1927.680665 -1940.271006 -1951.532910 -1792.028280
91889    gdb_91890               CN1CC2CN2C(=O)C1       2.70919    1.565990    1.084130   3.7219   76.95 -0.2242  0.0014  0.2256  1127.6166  0.160569 -419.199186 -419.191134 -419.190189 -419.231705  30.974 -1809.436634 -1821.270199 -1831.938479 -1679.971487
91890    gdb_91891               CN1CC2NC2C(=O)C1       2.38739    1.652720    1.091240   3.3525   76.55 -0.2155 -0.0156  0.2000  1128.5408  0.160816 -419.191163 -419.183048 -419.182104 -419.223846  31.172 -1804.402130 -1816.196161 -1826.865069 -1675.039894
91891    gdb_91892               CN1CC2OC2C(=O)C1       2.41673    1.662140    1.101730   3.1614   72.82 -0.2243 -0.0302  0.1941  1105.8315  0.147982 -439.073081 -439.065057 -439.064113 -439.105718  30.419 -1742.575550 -1753.538132 -1763.614045 -1619.922014
91892    gdb_91893               OC1CC2CC2C(=O)C1       2.31420    1.570220    1.048220   2.0058   75.55 -0.2360 -0.0111  0.2250  1148.3763  0.160526 -423.046657 -423.038556 -423.037611 -423.079272  31.787 -1874.598424 -1886.401868 -1897.070149 -1745.553708
91893    gdb_91894               OC1CC2CN2C(=O)C1       2.66120    1.515010    1.068640   3.0901   72.26 -0.2432  0.0036  0.2468  1113.2022  0.148771 -439.094016 -439.086034 -439.085089 -439.126698  30.802 -1755.712451 -1766.701389 -1776.776673 -1633.087152
91894    gdb_91895               OC1CC2NC2C(=O)C1       2.34282    1.594940    1.070330   2.1892   72.17 -0.2370 -0.0183  0.2187  1116.9821  0.149159 -439.087712 -439.079764 -439.078820 -439.120229  30.930 -1751.756634 -1762.766907 -1772.842819 -1629.027797
91895    gdb_91896               OC1CC2OC2C(=O)C1       2.37560    1.604050    1.082220   2.1857   68.46 -0.2480 -0.0324  0.2155  1093.3688  0.136325 -458.969877 -458.962027 -458.961083 -459.002347  30.158 -1690.085050 -1700.268266 -1709.751182 -1574.064283
91896    gdb_91897               OC1CN2CC2C(=O)C1       2.37065    1.603650    1.063910   1.7078   72.70 -0.2383 -0.0240  0.2143  1116.2935  0.148357 -439.076621 -439.068557 -439.067613 -439.109285  31.064 -1744.796932 -1755.734414 -1765.810326 -1622.160338
91897    gdb_91898               CC1=CC(O)CC2CC12       2.30433    1.509570    0.999620   1.8109   84.78 -0.2273  0.0166  0.2438  1233.6286  0.183411 -387.095509 -387.086817 -387.085872 -387.128519  34.235 -2041.586726 -2054.797046 -2066.651318 -1899.674938
91898    gdb_91899               CC1=CC(O)CC2NC12       2.33338    1.523500    1.007010   2.0121   81.30 -0.2334  0.0105  0.2439  1209.2298  0.172084 -403.136221 -403.127678 -403.126734 -403.169170  33.370 -1918.529701 -1930.944339 -1942.206243 -1782.957009
91899    gdb_91900               CC1=CC(O)CC2OC12       2.34674    1.534030    1.012910   0.9776   77.15 -0.2392 -0.0015  0.2377  1188.3941  0.159232 -423.018927 -423.010440 -423.009496 -423.051929  32.676 -1857.197599 -1868.758825 -1879.427733 -1728.395729
91900    gdb_91901               CC1=CC(O)CN2CC12       2.36064    1.554260    1.022310   1.9913   81.52 -0.2163  0.0153  0.2316  1195.6697  0.171263 -403.126919 -403.118238 -403.117294 -403.159964  33.492 -1912.692613 -1925.020654 -1936.282558 -1777.180162
91901    gdb_91902               CC1CC2CC2C(C)=C1       2.28164    1.503790    0.995480   0.2950   92.47 -0.2203  0.0274  0.2477  1287.4093  0.206816 -351.170848 -351.161878 -351.160934 -351.204078  35.469 -2225.195860 -2240.009465 -2253.050357 -2070.307186
91902    gdb_91903               CC1CC2NC2C(C)=C1       2.30982    1.517370    1.002570   1.4933   88.97 -0.2265  0.0208  0.2473  1262.8973  0.195477 -367.211579 -367.202746 -367.201801 -367.244751  34.629 -2102.150757 -2116.161151 -2128.608419 -1953.603062
91903    gdb_91904               CC1CC2OC2C(C)=C1       2.31949    1.529070    1.009010   1.8600   84.76 -0.2343  0.0092  0.2434  1241.4625  0.182672 -387.094874 -387.086106 -387.085162 -387.128105  33.914 -2041.188258 -2054.350887 -2066.205787 -1899.415150
91904    gdb_91905               CC1OC2CC2C(C)=C1       2.36608    1.576480    1.043620   1.2984   85.74 -0.2263  0.0190  0.2453  1215.3513  0.182249 -387.090973 -387.082200 -387.081256 -387.124079  34.183 -2038.740345 -2051.899837 -2063.754737 -1896.888798
91905    gdb_91906                CC1CC(C)C2CC2O1       2.40610    1.479150    1.032840   1.3051   85.66 -0.2359  0.0825  0.3184  1252.4173  0.206310 -388.294545 -388.285577 -388.284633 -388.327725  35.485 -2166.140988 -2180.955220 -2193.996112 -2010.964915
91906    gdb_91907                CC1CC(O)C2CC2O1       2.46636    1.488390    1.042280   1.8498   78.63 -0.2399  0.0734  0.3133  1197.9911  0.182875 -424.218111 -424.209416 -424.208472 -424.251083  34.204 -1981.844732 -1995.052541 -2006.907441 -1839.653075
91907    gdb_91908                CC1CC(O)C2CN2C1       2.39781    1.469130    1.022910   2.2552   81.85 -0.2179  0.0678  0.2857  1229.1979  0.195462 -404.329355 -404.320544 -404.319600 -404.362443  34.670 -2039.380405 -2053.403976 -2065.851872 -1890.523975
91908    gdb_91909                CC1CC(O)CC2CC12       2.31949    1.441880    0.999830   1.4548   84.72 -0.2561  0.0729  0.3290  1263.0385  0.207481 -388.297758 -388.288913 -388.287969 -388.330750  35.479 -2168.157174 -2183.048590 -2196.089482 -2012.863129
91909    gdb_91910                CC1CC(O)CC2CN12       2.46957    1.442330    1.021090   1.2028   81.69 -0.2208  0.0750  0.2959  1225.3399  0.195481 -404.333203 -404.324479 -404.323535 -404.366093  34.703 -2041.795059 -2055.873224 -2068.321120 -1892.814383
91910    gdb_91911                CC1CC(O)CC2OC12       2.41236    1.468480    1.023160   2.3969   77.91 -0.2556  0.0736  0.3292  1209.7858  0.183301 -424.228020 -424.219361 -424.218417 -424.260981  33.899 -1988.062719 -2001.293118 -2013.148018 -1845.864159
91911    gdb_91912                CC1CC(O)CN2CC12       2.35909    1.479530    1.021630   0.3957   81.57 -0.2172  0.0721  0.2893  1226.3034  0.195540 -404.329998 -404.321220 -404.320276 -404.363009  34.668 -2039.783893 -2053.828172 -2066.276068 -1890.879145
91912    gdb_91913                CC1CC2CC2C(C)C1       2.28653    1.430710    0.993540   0.2476   92.08 -0.2588  0.0785  0.3374  1320.0637  0.230906 -352.373002 -352.363897 -352.362953 -352.406192  36.706 -2351.706694 -2368.212691 -2382.439575 -2183.421958
91913    gdb_91914                CC1CC2CC2C(C)O1       2.28611    1.586670    1.066380   1.1429   85.60 -0.2426  0.0811  0.3237  1228.0067  0.206648 -388.300272 -388.291358 -388.290414 -388.333430  35.302 -2169.734732 -2184.582850 -2197.623742 -2014.544853
91914    gdb_91915                CC1CC2CC2C(O)C1       2.34120    1.438910    1.001770   1.4670   84.98 -0.2555  0.0728  0.3284  1265.7836  0.207381 -388.297339 -388.288445 -388.287501 -388.330430  35.503 -2167.894248 -2182.754916 -2195.795808 -2012.662326
91915    gdb_91916                CC1CC2NC2C(C)O1       2.34371    1.593040    1.071010   2.3735   82.51 -0.2390  0.0707  0.3096  1205.2431  0.195210 -404.342218 -404.333451 -404.332506 -404.375254  34.469 -2047.452053 -2061.503234 -2073.950503 -1898.562992
91916    gdb_91917                CC1CC2NC2C(O)C1       2.41723    1.446010    1.017690   2.1447   81.23 -0.2430  0.0682  0.3113  1234.4973  0.196524 -404.345123 -404.336511 -404.335567 -404.378004  34.380 -2049.274967 -2063.423412 -2075.871308 -1900.288642
91917    gdb_91918                CC1CC2OC2C(C)C1       2.38559    1.450850    1.015860   1.7671   85.11 -0.2562  0.0803  0.3366  1267.0486  0.206774 -388.304020 -388.295100 -388.294156 -388.337204  35.114 -2172.086635 -2186.930988 -2199.971880 -2016.913072
91918    gdb_91919                CC1CC2OC2C(C)O1       2.37656    1.603290    1.079940   2.2272   78.69 -0.2522  0.0829  0.3351  1182.2546  0.182362 -424.226799 -424.218107 -424.217162 -424.259825  33.721 -1987.296530 -2000.506222 -2012.360495 -1845.138759
91919    gdb_91920                CC1CC2OC2C(O)C1       2.43446    1.458080    1.024870   2.0171   77.51 -0.2587  0.0777  0.3364  1212.9035  0.183565 -424.228933 -424.220376 -424.219431 -424.261798  33.726 -1988.635634 -2001.930040 -2013.784313 -1846.376834
91920    gdb_91921                CC1CN2CC2C(C)O1       2.32874    1.619030    1.086860   0.6222   82.37 -0.2167  0.0859  0.3026  1194.2336  0.194833 -404.332760 -404.323963 -404.323019 -404.365885  34.388 -2041.517073 -2055.549429 -2067.997325 -1892.683861
91921    gdb_91922                CC1OC2CC2C(C)O1       2.40104    1.639350    1.104790   1.5992   78.72 -0.2455  0.0852  0.3308  1164.9105  0.182461 -424.226826 -424.218195 -424.217251 -424.259689  33.815 -1987.313473 -2000.561443 -2012.416343 -1845.053418
91922    gdb_91923                OC1CC(O)C2CN2C1       2.43336    1.479150    1.029190   2.8970   74.61 -0.2225  0.0617  0.2842  1173.5218  0.171845 -440.252127 -440.243518 -440.242574 -440.285092  33.555 -1854.585907 -1866.958502 -1878.220406 -1718.767231
91923    gdb_91924                OC1CC2CC2C(O)C1       2.37724    1.448290    1.007470   1.8749   77.68 -0.2522  0.0671  0.3194  1209.3789  0.183884 -424.221354 -424.212716 -424.211771 -424.254235  34.305 -1983.879744 -1997.123321 -2008.977594 -1841.630983
91924    gdb_91925                OC1CC2NC2C(O)C1       2.45686    1.455950    1.023790   1.5937   73.93 -0.2466  0.0649  0.3116  1177.9072  0.173008 -440.269217 -440.260864 -440.259920 -440.301895  33.166 -1865.310036 -1877.843273 -1889.105177 -1729.311265
91925    gdb_91926                OC1CC2OC2C(O)C1       2.47669    1.467820    1.031270   1.5859   70.28 -0.2596  0.0704  0.3299  1156.5647  0.160063 -460.152763 -460.144469 -460.143524 -460.185429  32.495 -1804.505041 -1816.186749 -1826.855029 -1675.236304
91926    gdb_91927              CC1(C)C(O)CC2CN12       2.04862    1.768860    1.545840   2.3565   80.86 -0.2229  0.0684  0.2913  1046.9033  0.194191 -404.336939 -404.327975 -404.327031 -404.369522  36.014 -2044.139433 -2058.066995 -2070.514891 -1894.966111
91927    gdb_91928                CC1(C)C2CC2CC1O       2.05647    1.688510    1.492680   1.4048   84.23 -0.2582  0.0724  0.3307  1083.9218  0.206068 -388.296897 -388.287815 -388.286871 -388.329571  36.799 -2167.616889 -2182.359585 -2195.400477 -2012.123296
91928    gdb_91929                CC1(C)C2CN2CC1O       2.09980    1.714830    1.495800   1.5235   80.65 -0.2207  0.0689  0.2896  1058.9979  0.194432 -404.332902 -404.323950 -404.323006 -404.365511  35.867 -2041.606179 -2055.541271 -2067.989167 -1892.449172
91929    gdb_91930                CC1(C)C2NC2CC1O       2.16030    1.685920    1.296730   2.4887   81.08 -0.2361  0.0692  0.3053  1103.9665  0.194376 -404.333779 -404.324652 -404.323708 -404.366910  36.203 -2042.156504 -2055.981783 -2068.429679 -1893.327057
91930    gdb_91931                CC1(C)C2OC2CC1O       2.14233    1.717330    1.535970   2.5773   76.61 -0.2538  0.0820  0.3358  1031.6416  0.182441 -424.229389 -424.220735 -424.219791 -424.261823  34.714 -1988.921778 -2002.155316 -2014.010216 -1846.392522
91931    gdb_91932                CC1(O)C2CC2CC1O       2.09597    1.719220    1.508550   1.4892   77.34 -0.2592  0.0717  0.3309  1037.9709  0.182167 -424.226071 -424.217181 -424.216237 -424.258621  35.776 -1986.839704 -1999.925149 -2011.780049 -1844.383238
91932    gdb_91933                CC1(O)C2CN2CC1O       2.13508    1.739860    1.508400   2.4209   73.56 -0.2298  0.0628  0.2927  1014.8834  0.170647 -440.262034 -440.253265 -440.252321 -440.294560  34.807 -1860.802638 -1873.074832 -1884.336736 -1724.708486
91933    gdb_91934                CC1(O)C2NC2CC1O       2.15986    1.736630    1.547000   1.9497   73.57 -0.2368  0.0710  0.3078  1004.5425  0.171588 -440.274768 -440.266318 -440.265374 -440.306968  34.210 -1868.793338 -1881.265707 -1892.527611 -1732.494618
91934    gdb_91935                CC1(O)C2OC2CC1O       2.17799    1.745090    1.325050   2.6067   70.01 -0.2588  0.0647  0.3235  1036.1604  0.157808 -460.147271 -460.138422 -460.137478 -460.180413  34.371 -1801.058762 -1812.392202 -1823.061110 -1672.088719
91935    gdb_91936                CC1CC2CC2C1(C)C       2.09657    1.632840    1.255260   0.2221   91.07 -0.2574  0.0770  0.3344  1185.2863  0.229628 -352.364511 -352.355214 -352.354270 -352.397610  37.981 -2346.378515 -2362.764030 -2376.990914 -2178.036676
91936    gdb_91937                CC1CC2CC2C1(C)O       1.97983    1.708360    1.425920   1.2305   83.89 -0.2557  0.0741  0.3297  1105.2120  0.205921 -388.295321 -388.286196 -388.285252 -388.328145  36.970 -2166.627935 -2181.343648 -2194.384540 -2011.228468
91937    gdb_91938                CC1CC2NC2C1(C)O       2.09998    1.703840    1.288340   0.5457   80.71 -0.2371  0.0715  0.3086  1113.3502  0.194266 -404.336952 -404.327844 -404.326900 -404.370184  36.267 -2044.147591 -2057.984791 -2070.432688 -1895.381522
91938    gdb_91939                CC1CC2OC2C1(C)C       2.06703    1.702270    1.297630   1.7971   83.94 -0.2524  0.0762  0.3286  1133.5963  0.205309 -388.293793 -388.284602 -388.283658 -388.327078  36.515 -2165.669101 -2180.343399 -2193.384291 -2010.558916
91939    gdb_91940                CC1CC2OC2C1(C)O       2.09046    1.734310    1.306970   1.9190   76.83 -0.2540  0.0657  0.3196  1089.4284  0.181403 -424.221756 -424.212687 -424.211743 -424.255093  35.551 -1984.132002 -1997.105123 -2008.960023 -1842.169386
91940    gdb_91941                CC1CN2CC2C1(C)C       1.98725    1.700630    1.418530   1.5524   87.25 -0.2232  0.0753  0.2985  1125.4192  0.217983 -368.402544 -368.393319 -368.392375 -368.435473  37.146 -2221.640394 -2237.181909 -2250.815797 -2059.569252
91941    gdb_91942                CC1CN2CC2C1(C)O       2.02403    1.731590    1.427510   2.7876   80.32 -0.2263  0.0681  0.2944  1080.7553  0.194175 -404.330879 -404.321859 -404.320914 -404.363690  36.081 -2040.336728 -2054.229150 -2066.676419 -1891.306478
91942    gdb_91943                CC1OC2CC2C1(C)C       2.00937    1.727510    1.437010   1.3500   83.90 -0.2237  0.0811  0.3048  1102.0246  0.205302 -388.287159 -388.278014 -388.277070 -388.320130  36.718 -2161.506206 -2176.209370 -2189.250262 -2006.198984
91943    gdb_91944                CC1OC2CC2C1(C)O       2.04518    1.760460    1.434350   1.8896   76.96 -0.2261  0.0698  0.2959  1060.0304  0.181305 -424.214750 -424.205756 -424.204812 -424.247679  35.724 -1979.735674 -1992.755858 -2004.610758 -1837.517034
91944    gdb_91945                CC1CC2CC2C11CC1       2.22322    1.695090    1.311750   0.2371   88.53 -0.2416  0.0809  0.3225  1118.0238  0.207436 -351.145288 -351.136893 -351.135949 -351.177772  34.357 -2209.156730 -2224.331152 -2237.372044 -2053.799934
91945    gdb_91946                CC1CC2CC2C11CO1       2.25614    1.720510    1.316670   1.6735   81.14 -0.2535  0.0740  0.3275  1078.3774  0.183444 -387.072714 -387.064531 -387.063587 -387.105130  32.745 -2027.282659 -2040.812380 -2052.667280 -1884.998130
91946    gdb_91947                CC1CC2NC2C11CN1       2.33003    1.709510    1.355900   0.7548   81.61 -0.2280  0.0713  0.2993  1061.2447  0.185042 -383.232036 -383.224014 -383.223070 -383.264149  32.496 -1966.383538 -1980.013661 -1991.868561 -1823.548684
91947    gdb_91948                CC1CC2NC2C11CO1       2.33848    1.723940    1.355930   1.3804   77.93 -0.2399  0.0680  0.3079  1044.4838  0.172164 -403.116034 -403.108065 -403.107121 -403.148178  31.845 -1905.862177 -1918.637005 -1929.898909 -1769.784340
91948    gdb_91949                CC1CC2OC2C11CC1       2.35232    1.703770    1.364540   1.8337   81.43 -0.2537  0.0849  0.3386  1061.1614  0.183483 -387.076134 -387.068060 -387.067116 -387.108270  32.641 -2029.428739 -2043.026859 -2054.881759 -1886.968509
91949    gdb_91950                CC1CC2OC2C11CN1       2.37388    1.718240    1.369880   1.8929   77.65 -0.2433  0.0700  0.3133  1038.3028  0.172352 -403.117114 -403.109196 -403.108252 -403.149174  31.686 -1906.539887 -1919.346718 -1930.608622 -1770.409339
91950    gdb_91951                CC1CC2OC2C11CO1       2.38101    1.733410    1.369800   0.6322   74.02 -0.2571  0.0704  0.3276  1021.6335  0.159390 -423.000580 -422.992700 -422.991756 -423.032703  31.058 -1845.684692 -1857.626815 -1868.295723 -1716.331241
91951    gdb_91952                CC1CN2CC2C11CC1       2.27848    1.716380    1.314220   1.5012   84.94 -0.2211  0.0779  0.2990  1093.2143  0.195751 -367.181578 -367.173297 -367.172353 -367.214044  33.424 -2083.324860 -2097.681638 -2110.129534 -1934.334143
91952    gdb_91953                CC1CN2CC2C11CN1       2.29957    1.731030    1.314750   2.6237   81.23 -0.2245  0.0644  0.2889  1071.5913  0.184561 -383.223144 -383.215026 -383.214081 -383.255553  32.482 -1960.803728 -1974.373610 -1986.227882 -1818.154617
91953    gdb_91954                CC1CN2CC2C11CO1       2.31167    1.743460    1.317090   2.4825   77.60 -0.2329  0.0676  0.3005  1054.3293  0.171669 -403.107574 -403.099512 -403.098568 -403.139974  31.840 -1900.553451 -1913.269921 -1924.531825 -1764.636257
91954    gdb_91955                CC1OC2CC2C11CC1       2.29912    1.834020    1.244480   1.3228   81.65 -0.2336  0.0857  0.3192  1083.2172  0.183067 -387.066792 -387.058668 -387.057724 -387.099157  32.887 -2023.566550 -2037.133295 -2048.988195 -1881.250019
91955    gdb_91956                CC1OC2CC2C11CN1       2.32498    1.832450    1.247600   0.7631   78.14 -0.2358  0.0682  0.3040  1063.0588  0.171760 -403.108015 -403.100011 -403.099067 -403.140409  31.990 -1900.830183 -1913.583048 -1924.844952 -1764.909223
91956    gdb_91957                CC1OC2CC2C11CO1       2.33170    1.833450    1.249810   1.2388   74.46 -0.2419  0.0744  0.3163  1048.1100  0.158929 -422.991469 -422.983513 -422.982569 -423.024020  31.313 -1839.967457 -1851.861890 -1862.530798 -1710.882581
91957    gdb_91958                OC1CC2CC2C11CC1       2.37956    1.686390    1.380380   1.4576   81.73 -0.2494  0.0749  0.3243  1052.4765  0.184121 -387.075919 -387.067927 -387.066983 -387.107847  32.912 -2029.293825 -2042.943401 -2054.798301 -1886.703072
91958    gdb_91959                OC1CC2CC2C11CN1       2.40060    1.699560    1.383330   1.0703   78.24 -0.2420  0.0642  0.3062  1030.5393  0.172948 -403.116807 -403.108982 -403.108037 -403.148640  31.950 -1906.347242 -1919.212431 -1930.473708 -1770.074250
91959    gdb_91960                OC1CC2CC2C11CO1       2.32437    1.735190    1.340750   2.3783   74.22 -0.2498  0.0515  0.3013  1027.9696  0.159465 -422.997613 -422.989470 -422.988526 -423.030250  31.787 -1843.822872 -1855.599961 -1866.268869 -1714.791962
91960    gdb_91961                OC1CC2CN2C11CC1       2.36446    1.781140    1.428650   2.3682   78.62 -0.2258  0.0690  0.2947  1014.5362  0.172183 -403.113121 -403.105246 -403.104302 -403.144996  32.110 -1904.034243 -1916.868058 -1928.129962 -1767.787607
91961    gdb_91962                OC1CC2NC2C11CC1       2.45893    1.694070    1.413500   3.1720   78.43 -0.2425  0.0700  0.3125  1021.4761  0.173301 -403.122767 -403.115157 -403.114213 -403.154422  31.507 -1910.087195 -1923.087299 -1934.349203 -1773.702507
91962    gdb_91963                OC1CC2NC2C11CN1       2.48322    1.707160    1.419880   1.9645   74.64 -0.2346  0.0668  0.3014   998.4442  0.162120 -419.163638 -419.156183 -419.155239 -419.195217  30.562 -1787.129944 -1799.338132 -1810.007040 -1657.074939
91963    gdb_91964                OC1CC2NC2C11CO1       2.49559    1.718430    1.422230   2.9340   70.95 -0.2447  0.0589  0.3036   981.2439  0.149259 -439.045867 -439.038476 -439.037532 -439.077445  29.921 -1725.498520 -1736.858316 -1746.934228 -1602.180452
91964    gdb_91965                OC1CC2OC2C11CC1       2.48807    1.707340    1.416710   2.5686   74.47 -0.2546  0.0862  0.3408  1002.7618  0.160462 -423.006544 -422.998963 -422.998018 -423.038245  30.896 -1849.427155 -1861.556904 -1872.225185 -1719.808896
91965    gdb_91966                OC1CC2OC2C11CN1       2.50994    1.720840    1.422380   1.4775   70.72 -0.2456  0.0726  0.3182   980.2133  0.149193 -439.046414 -439.038974 -439.038030 -439.078053  29.991 -1725.841768 -1737.170815 -1747.246727 -1602.561977
91966    gdb_91967                OC1CC2OC2C11CO1       2.52127    1.732640    1.425120   1.4094   67.07 -0.2546  0.0580  0.3126   962.9971  0.136361 -458.928090 -458.920726 -458.919782 -458.959717  29.315 -1663.863331 -1674.351517 -1683.834433 -1547.313575
91967    gdb_91968                OC1CN2CC2C11CC1       2.42958    1.714120    1.385640   1.4874   78.50 -0.2190  0.0688  0.2878  1028.1708  0.172290 -403.110541 -403.102632 -403.101688 -403.142508  32.047 -1902.415270 -1915.227749 -1926.489653 -1766.226364
91968    gdb_91969                OC1CN2CC2C11CN1       2.45247    1.727710    1.388170   2.6687   74.91 -0.2236  0.0597  0.2833  1006.2742  0.161086 -419.150847 -419.143096 -419.142152 -419.182736  31.107 -1779.103477 -1791.125922 -1801.794830 -1649.242999
91969    gdb_91970                OC1CN2CC2C11CO1       2.46389    1.740850    1.391200   2.1311   71.13 -0.2309  0.0537  0.2846   988.7737  0.148188 -439.034191 -439.026484 -439.025540 -439.066101  30.498 -1718.171725 -1729.333228 -1739.409140 -1595.061990
91970    gdb_91971                 CC1CC2CC2C1C#C       2.12718    1.756870    1.169240   0.7829   86.63 -0.2552  0.0510  0.3062  1135.6314  0.182864 -349.922972 -349.914305 -349.913361 -349.955975  34.454 -2069.994059 -2083.220693 -2095.075593 -1928.333902
91971    gdb_91972                 CC1CC2CC2C1C#N       2.15551    1.772040    1.182420   4.1059   81.37 -0.2828  0.0333  0.3161  1106.6459  0.172678 -366.032911 -366.024595 -366.023651 -366.065793  32.321 -1990.377599 -2002.935309 -2014.197213 -1855.018888
91972    gdb_91973                 CC1CC2CN2C1C#C       2.48673    1.601560    1.205990   1.7342   83.34 -0.2299  0.0452  0.2751  1099.2072  0.171203 -365.958840 -365.950255 -365.949311 -365.991758  33.593 -1943.897380 -1956.286290 -1967.548194 -1808.561259
91973    gdb_91974                 CC1CC2CN2C1C#N       2.49218    1.625010    1.218380   4.4798   78.03 -0.2489  0.0256  0.2745  1069.8653  0.160959 -382.066799 -382.058567 -382.057623 -382.099557  31.518 -1863.038453 -1874.759694 -1885.428602 -1733.979304
91974    gdb_91975                 CC1CC2NC2C1C#C       2.18829    1.743360    1.159510   2.0200   83.64 -0.2374  0.0553  0.2927  1120.8165  0.171367 -365.963069 -365.954438 -365.953494 -365.996553  33.683 -1946.551116 -1958.911161 -1970.173065 -1811.570165
91975    gdb_91976                 CC1CC2NC2C1C#N       2.20356    1.771040    1.175970   5.2648   78.42 -0.2557  0.0379  0.2936  1089.7608  0.161268 -382.073148 -382.064920 -382.063976 -382.106310  31.497 -1867.022508 -1878.746258 -1889.415166 -1738.216873
91976    gdb_91977                 CC1CC2OC2C1C#C       2.67577    1.507790    1.208610   2.0157   80.05 -0.2502  0.0524  0.3026  1088.8640  0.158948 -385.852559 -385.844194 -385.843250 -385.885199  32.743 -1889.476035 -1901.114444 -1911.783352 -1760.703030
91977    gdb_91978                 CC1CC2OC2C1C#N       2.23911    1.784040    1.188390   5.2869   74.61 -0.2771  0.0323  0.3094  1066.0360  0.148498 -401.956521 -401.948376 -401.947432 -401.989772  30.709 -1806.108954 -1816.996235 -1827.072147 -1684.096732
91978    gdb_91979                 CC1CN2CC2C1C#N       2.53454    1.561940    1.197070   2.9751   78.04 -0.2459  0.0310  0.2769  1082.0460  0.161128 -382.067613 -382.059383 -382.058439 -382.100418  31.438 -1863.549245 -1875.271741 -1885.940649 -1734.519590
91979    gdb_91980                 CC1OC2CC2C1C#C       2.53772    1.585150    1.201170   0.9210   79.66 -0.2324  0.0500  0.2824  1084.1959  0.158444 -385.842992 -385.834440 -385.833496 -385.876211  33.169 -1883.472656 -1894.993721 -1905.662629 -1755.062979
91980    gdb_91981                 CC1OC2CC2C1C#N       2.53706    1.613390    1.214500   3.0635   74.54 -0.2488  0.0309  0.2797  1053.9783  0.148287 -401.951409 -401.943248 -401.942304 -401.984442  31.010 -1802.901128 -1813.778369 -1823.854281 -1680.752109
91981    gdb_91982                 CN1CC2CC2C1C#N       2.23643    1.828370    1.216080   3.5946   78.61 -0.2266  0.0303  0.2569  1066.6354  0.160724 -382.065021 -382.056729 -382.055785 -382.097913  31.512 -1861.922742 -1873.606332 -1884.275240 -1732.947680
91982    gdb_91983                 CN1CC2NC2C1C#C       2.38406    1.676450    1.102060   2.2239   82.13 -0.2074  0.0499  0.2572  1125.7811  0.159315 -381.998940 -381.990462 -381.989518 -382.031802  32.743 -1820.456320 -1832.023193 -1842.692101 -1691.462432
91983    gdb_91984                 CN1CC2NC2C1C#N       2.37090    1.705470    1.112090   5.3526   76.74 -0.2252  0.0306  0.2559  1097.1133  0.149091 -398.107107 -398.098968 -398.098024 -398.139839  30.688 -1739.727914 -1750.618333 -1760.694245 -1617.029825
91984    gdb_91985                 CN1CC2OC2C1C#C       2.40599    1.686950    1.107580   2.3257   78.07 -0.2170  0.0434  0.2604  1105.5242  0.146493 -401.882549 -401.874160 -401.873216 -401.915403  31.969 -1759.690858 -1770.425027 -1780.500939 -1637.429515
91985    gdb_91986                 CN1CC2OC2C1C#N       2.39867    1.711580    1.116720   5.3288   72.74 -0.2356  0.0230  0.2586  1077.7080  0.136235 -417.989482 -417.981426 -417.980482 -418.022217  29.932 -1678.188107 -1688.242056 -1697.724972 -1562.229464
91986    gdb_91987                 NC1CC2CN2C1C#N       2.54956    1.634500    1.239280   3.5859   74.65 -0.2347  0.0205  0.2552  1038.5168  0.150029 -398.112401 -398.104289 -398.103345 -398.145023  31.131 -1743.049947 -1753.957308 -1764.033221 -1620.282831
91987    gdb_91988                 NC1CN2CC2C1C#N       2.72080    1.532880    1.235470   3.3463   75.18 -0.2372  0.0281  0.2653  1045.4080  0.150582 -398.114932 -398.107034 -398.106090 -398.147184  30.676 -1744.638172 -1755.679821 -1765.755733 -1621.638878
91988    gdb_91989                 OC1CC2CC2C1C#C       2.69622    1.498350    1.220040   2.0470   80.50 -0.2479  0.0572  0.3051  1083.4424  0.159473 -385.850080 -385.841731 -385.840787 -385.882594  33.114 -1887.920440 -1899.568889 -1910.237797 -1759.068369
91989    gdb_91990                 OC1CC2CC2C1C#N       2.70580    1.517410    1.231530   5.3688   75.19 -0.2801  0.0390  0.3191  1053.7883  0.149288 -401.959620 -401.951632 -401.950688 -401.991965  30.996 -1808.053604 -1819.039404 -1829.115316 -1685.472859
91990    gdb_91991                 OC1CC2CN2C1C#C       2.70205    1.577030    1.255260   2.8881   76.99 -0.2310  0.0494  0.2803  1042.9343  0.147604 -401.885391 -401.877165 -401.876221 -401.917820  32.254 -1761.474239 -1772.310692 -1782.386604 -1638.946204
91991    gdb_91992                 OC1CC2CN2C1C#N       2.72304    1.610560    1.280480   3.6621   71.53 -0.2470  0.0164  0.2634  1005.5698  0.137653 -417.997212 -417.989508 -417.988564 -418.029280  29.897 -1683.038751 -1693.313584 -1702.796500 -1566.661560
91992    gdb_91993                 OC1CC2NC2C1C#C       2.80572    1.502670    1.248460   3.4827   77.02 -0.2420  0.0570  0.2990  1050.9424  0.148757 -401.899210 -401.891347 -401.890402 -401.931308  31.568 -1770.145786 -1781.210024 -1791.285309 -1647.410045
91993    gdb_91994                 OC1CC2NC2C1C#N       2.81135    1.522610    1.260220   6.1898   71.78 -0.2681  0.0379  0.3060  1021.6250  0.138559 -418.007904 -418.000425 -417.999481 -418.039804  29.414 -1689.748078 -1700.164099 -1709.647015 -1573.265464
91994    gdb_91995                 OC1CC2OC2C1C#C       2.85207    1.514870    1.254380   2.7987   73.09 -0.2539  0.0503  0.3043  1031.1331  0.135770 -421.781715 -421.773866 -421.772922 -421.813872  31.001 -1708.687554 -1718.872025 -1728.354941 -1592.726401
91995    gdb_91996                 OC1CC2OC2C1C#N       2.85886    1.532110    1.264210   5.7500   67.92 -0.2811  0.0298  0.3110  1003.2292  0.125550 -437.889069 -437.881604 -437.880659 -437.921020  28.866 -1627.448984 -1636.985238 -1645.874531 -1517.735938
91996    gdb_91997                 OC1CN2CC2C1C#C       2.78172    1.528240    1.247320   1.9053   76.79 -0.2313  0.0362  0.2675  1044.9105  0.148193 -401.891069 -401.883051 -401.882106 -401.923286  31.806 -1765.037235 -1776.004210 -1786.079494 -1642.376168
91997    gdb_91998                 OC1CN2CC2C1C#N       2.77960    1.546410    1.257290   2.4176   71.60 -0.2478  0.0193  0.2672  1017.9339  0.137842 -417.998031 -417.990335 -417.989391 -418.030129  29.811 -1683.552681 -1693.832534 -1703.315450 -1567.194315
91998    gdb_91999                 CC1CC2CC2C1C=O       2.47779    1.405670    1.109750   2.9622   81.80 -0.2390 -0.0177  0.2213  1175.8653  0.183269 -387.100208 -387.091583 -387.090639 -387.133698  33.207 -2044.535391 -2057.787754 -2069.642654 -1902.924808
91999    gdb_92000                 CC1CC2CC2N1C=O       2.65183    1.468570    1.145800   3.9175   80.06 -0.2266  0.0301  0.2566  1131.0308  0.172234 -403.175020 -403.166627 -403.165682 -403.208077  32.193 -1942.876423 -1955.385187 -1966.646464 -1807.371502
92000    gdb_92001                 CC1CC2CN2C1C=O       2.57131    1.523850    1.172730   2.5023   77.50 -0.2389 -0.0272  0.2117  1107.6030  0.171170 -403.136859 -403.128325 -403.127381 -403.170094  32.411 -1918.930052 -1931.350338 -1942.612242 -1783.536828
92001    gdb_92002                 CC1CC2NC2C1C=O       2.57745    1.414060    1.136390   3.5809   78.82 -0.2329 -0.0167  0.2162  1141.6374  0.172045 -403.145469 -403.137078 -403.136133 -403.178696  32.241 -1924.332905 -1936.842924 -1948.104201 -1788.934660
92002    gdb_92003                 CC1CC2OC2C1C=O       2.64139    1.413710    1.145790   3.0371   74.86 -0.2459 -0.0247  0.2212  1119.7830  0.159198 -423.029682 -423.021383 -423.020438 -423.062898  31.465 -1863.946459 -1875.625656 -1886.293937 -1735.278876
92003    gdb_92004                 CC1CN2CC2C1C=O       2.50522    1.429570    1.114030   2.1673   78.46 -0.2385 -0.0256  0.2129  1150.1513  0.171634 -403.135686 -403.127202 -403.126258 -403.169137  32.244 -1918.193984 -1930.645645 -1941.907549 -1782.936302
92004    gdb_92005                 CC1OC2CC2C1C=O       2.56161    1.449750    1.127560   1.9518   74.92 -0.2370 -0.0261  0.2108  1122.7941  0.158731 -423.020062 -423.011610 -423.010666 -423.053573  31.917 -1857.909822 -1869.493011 -1880.161919 -1729.427354
92005    gdb_92006                 CN1CC2NC2C1C=O       2.35115    1.599030    1.060280   3.6176   76.76 -0.2125 -0.0191  0.1934  1145.6312  0.159384 -419.181004 -419.172446 -419.171502 -419.214786  31.664 -1798.027266 -1809.543311 -1820.212219 -1669.354663
92006    gdb_92007                 CN1CC2OC2C1C=O       2.37282    1.606420    1.064290   3.4485   72.75 -0.2231 -0.0274  0.1956  1126.1499  0.146491 -439.063954 -439.055471 -439.054527 -439.097772  30.921 -1736.848276 -1747.522831 -1757.598743 -1614.935827
92007    gdb_92008                 OC1CC2CC2C1C=O       2.68479    1.395440    1.159040   3.8232   75.20 -0.2361 -0.0133  0.2228  1114.3629  0.159707 -423.030256 -423.021932 -423.020988 -423.063446  31.888 -1864.306649 -1875.970158 -1886.639066 -1735.622751
92008    gdb_92009                 OC1CC2CN2C1C=O       2.75216    1.590520    1.269690   1.7443   70.78 -0.2366 -0.0414  0.1952  1021.1411  0.148510 -439.071368 -439.063618 -439.062673 -439.103565  30.199 -1741.500627 -1752.635147 -1762.710432 -1618.570987
92009    gdb_92010                 OC1CC2NC2C1C=O       2.64259    1.593970    1.282390   3.9440   70.90 -0.2428 -0.0145  0.2282  1023.0064  0.148842 -439.079408 -439.071629 -439.070685 -439.111797  30.178 -1746.545800 -1757.662122 -1767.738034 -1623.736641
92010    gdb_92011                 OC1CC2OC2C1C=O       2.68561    1.605150    1.290020   4.1338   67.10 -0.2525 -0.0222  0.2303  1003.9283  0.135871 -458.961101 -458.953329 -458.952384 -458.993605  29.618 -1684.578031 -1694.810193 -1704.292481 -1568.578600
92011    gdb_92012                 OC1CN2CC2C1C=O       2.80292    1.536810    1.262630   2.2418   71.32 -0.2357 -0.0416  0.1941  1028.1280  0.148671 -439.070271 -439.062535 -439.061591 -439.102543  30.053 -1740.812250 -1751.955555 -1762.031467 -1617.929673
92012    gdb_92013                CC1CC2CC2C2CC12       2.67933    1.553330    1.175030   0.3056   87.97 -0.2382  0.0778  0.3159  1151.1646  0.208724 -351.147537 -351.139545 -351.138601 -351.179454  33.442 -2210.567997 -2225.995306 -2239.036198 -2054.855404
92013    gdb_92014                CC1CC2CC2C2OC12       2.85281    1.576410    1.209060   1.7695   81.06 -0.2528  0.0827  0.3355  1099.0816  0.184637 -387.079171 -387.071367 -387.070423 -387.111088  31.775 -2031.334484 -2045.102032 -2056.956932 -1888.736829
92014    gdb_92015                CC1CC2NC2C2CN12       2.79803    1.621860    1.225040   1.9008   81.54 -0.2186  0.0670  0.2856  1083.3467  0.185354 -383.227611 -383.219845 -383.218901 -383.259450  31.820 -1963.606810 -1977.397576 -1989.252476 -1820.600019
92015    gdb_92016                CC1CC2NC2C2NC12       2.81037    1.583500    1.199740   2.3591   81.60 -0.2264  0.0661  0.2925  1099.4402  0.185868 -383.232195 -383.224445 -383.223500 -383.264046  31.752 -1966.483312 -1980.284117 -1992.138390 -1823.484051
92016    gdb_92017                CC1CC2NC2C2OC12       2.87345    1.594990    1.212530   3.0478   77.82 -0.2402  0.0684  0.3085  1077.1503  0.173087 -403.116955 -403.109274 -403.108329 -403.148830  30.966 -1906.440113 -1919.395664 -1930.656940 -1770.193476
92017    gdb_92018                CC1CC2OC2C2CC12       2.70254    1.603480    1.199930   1.9235   80.70 -0.2524  0.0777  0.3301  1099.3454  0.184631 -387.076577 -387.068795 -387.067851 -387.108478  31.801 -2029.706726 -2043.488079 -2055.342979 -1887.099031
92018    gdb_92019                CC1CC2OC2C2CN12       2.80060    1.645580    1.237500   1.1968   77.61 -0.2278  0.0682  0.2960  1059.4320  0.172536 -403.112169 -403.104480 -403.103536 -403.144027  31.064 -1903.436855 -1916.387386 -1927.649290 -1767.179551
92019    gdb_92020                CC1CC2OC2C2NC12       2.82173    1.601230    1.209810   2.9282   77.49 -0.2420  0.0677  0.3097  1076.1393  0.173086 -403.116572 -403.108903 -403.107958 -403.148423  30.992 -1906.199777 -1919.162858 -1930.424134 -1769.938080
92020    gdb_92021                CC1CC2OC2C2OC12       2.88598    1.612510    1.222350   3.1933   73.74 -0.2637  0.0636  0.3273  1054.2802  0.160278 -423.000209 -422.992604 -422.991660 -423.032090  30.217 -1845.451886 -1857.566575 -1868.235483 -1715.946578
92021    gdb_92022                CC1CN2CC2C2NC12       2.29291    1.902220    1.394990   2.0544   80.95 -0.2160  0.0639  0.2798  1025.0966  0.185706 -383.220357 -383.212567 -383.211623 -383.252236  31.698 -1959.054860 -1972.830565 -1984.685465 -1816.073169
92022    gdb_92023                CC1CN2CC2C2OC12       2.35912    1.901240    1.406570   1.1656   77.26 -0.2251  0.0725  0.2976  1003.6254  0.172830 -403.106001 -403.098255 -403.097311 -403.137962  30.963 -1899.566379 -1912.481142 -1923.743046 -1763.373709
92023    gdb_92024                CC1OC2CC2C2CC12       2.73356    1.679910    1.251400   1.3057   81.55 -0.2356  0.0815  0.3172  1074.6336  0.184175 -387.071234 -387.063466 -387.062522 -387.102976  32.072 -2026.353945 -2040.144083 -2051.998983 -1883.646476
92024    gdb_92025                CC1OC2CC2C2NC12       2.77493    1.709830    1.269900   2.5421   78.45 -0.2331  0.0697  0.3028  1048.5387  0.172769 -403.113079 -403.105425 -403.104481 -403.144823  31.192 -1904.007888 -1916.980382 -1928.242286 -1767.679048
92025    gdb_92026                CC1OC2CC2C2OC12       2.83132    1.722560    1.283370   2.3025   74.68 -0.2507  0.0849  0.3356  1026.4996  0.159975 -422.997348 -422.989758 -422.988814 -423.029124  30.422 -1843.656583 -1855.780684 -1866.449592 -1714.085387
92026    gdb_92027                CC1OC2CC2N2CC12       2.26619    2.000690    1.429180   1.1844   77.43 -0.2145  0.0770  0.2915   995.3639  0.172304 -403.090667 -403.082957 -403.082013 -403.122434  31.469 -1889.944156 -1902.881509 -1914.143413 -1753.629749
92027    gdb_92028                OC1CC2CC2C2CC12       2.72222    1.572710    1.186370   1.4608   80.82 -0.2427  0.0710  0.3137  1096.8807  0.185302 -387.071619 -387.063896 -387.062952 -387.103323  32.175 -2026.595536 -2040.413912 -2052.268812 -1883.864222
92028    gdb_92029                OC1CC2CC2C2NC12       2.82362    1.581050    1.207940   1.8536   77.13 -0.2349  0.0678  0.3028  1067.5221  0.174273 -403.119763 -403.112237 -403.111293 -403.151380  31.147 -1908.202158 -1921.254973 -1932.516877 -1771.793624
92029    gdb_92030                OC1CC2CC2C2OC12       2.89052    1.588970    1.218860   1.6159   73.47 -0.2528  0.0766  0.3293  1046.3121  0.161349 -423.003828 -422.996356 -422.995412 -423.035459  30.442 -1847.722841 -1859.920988 -1870.589896 -1718.060656
92030    gdb_92031                OC1CC2CC2N2CC12       2.19810    2.058520    1.494320   2.1046   77.51 -0.2161  0.0660  0.2821   972.4125  0.173559 -403.104739 -403.097296 -403.096352 -403.136004  31.119 -1898.774463 -1911.879361 -1923.141265 -1762.145046
92031    gdb_92032                OC1CC2CN2C2CC12       2.83702    1.596710    1.212900   1.3964   77.86 -0.2193  0.0720  0.2913  1061.7040  0.173203 -403.105651 -403.098032 -403.097087 -403.137280  31.405 -1899.346751 -1912.341208 -1923.602484 -1762.945747
92032    gdb_92033                OC1CC2NC2C2NC12       2.84446    1.600030    1.211890   2.4242   73.94 -0.2327  0.0614  0.2941  1045.4296  0.162693 -419.157864 -419.150456 -419.149511 -419.189452  30.351 -1783.506707 -1795.744388 -1806.412668 -1653.457350
92033    gdb_92034                OC1CC2NC2C2OC12       2.91004    1.609100    1.222960   2.7377   70.27 -0.2468  0.0632  0.3100  1024.3376  0.149793 -439.041577 -439.034230 -439.033286 -439.073172  29.622 -1722.806507 -1734.193913 -1744.269825 -1599.499106
92034    gdb_92035                OC1CC2OC2C2CC12       2.74672    1.622950    1.210900   2.2099   73.65 -0.2507  0.0686  0.3193  1046.0360  0.161108 -422.999841 -422.992304 -422.991360 -423.031553  30.580 -1845.220962 -1857.378322 -1868.047230 -1715.609606
92035    gdb_92036                OC1CC2OC2C2NC12       2.85511    1.617980    1.221780   2.2420   69.92 -0.2442  0.0628  0.3071  1022.6025  0.149860 -439.041709 -439.034376 -439.033432 -439.073308  29.606 -1722.889338 -1734.285529 -1744.361441 -1599.584447
92036    gdb_92037                OC1CC2OC2C2OC12       2.92384    1.626130    1.232490   2.0926   66.26 -0.2616  0.0545  0.3161  1001.9548  0.136942 -458.924254 -458.916981 -458.916037 -458.955857  28.887 -1661.456207 -1672.001496 -1681.484412 -1544.891390
92037    gdb_92038                OC1CN2CC2C2CC12       2.23017    2.017230    1.468660   0.9886   77.28 -0.2147  0.0662  0.2809   978.2499  0.173751 -403.105223 -403.097766 -403.096822 -403.136545  31.081 -1899.078177 -1912.174290 -1923.436194 -1762.484528
92038    gdb_92039                OC1CN2CC2C2NC12       2.31698    2.018390    1.489010   3.2777   73.68 -0.2164  0.0546  0.2710   950.3358  0.162696 -419.151910 -419.144743 -419.143799 -419.183128  29.767 -1779.770519 -1792.159429 -1802.828337 -1649.488983
92039    gdb_92040                OC1CN2CC2C2OC12       2.32657    2.043980    1.489580   2.0802   70.44 -0.2258  0.0617  0.2876   935.1293  0.149416 -439.029028 -439.021734 -439.020790 -439.060399  29.455 -1714.931896 -1726.352560 -1736.428472 -1591.483933
92040    gdb_92041                 CC1=CC2CC2CC1O       2.72892    1.431130    1.029580   1.3132   84.84 -0.2234  0.0231  0.2465  1206.2489  0.183540 -387.093407 -387.084804 -387.083860 -387.126261  34.145 -2040.267702 -2053.533870 -2065.388770 -1898.258023
92041    gdb_92042                 CC1=CC2CN2CC1O       2.80333    1.459820    1.048040   1.8555   81.61 -0.2128  0.0156  0.2284  1171.2629  0.171469 -403.126613 -403.118040 -403.117096 -403.159510  33.358 -1912.500595 -1924.896408 -1936.158312 -1776.895272
92042    gdb_92043                 CC1=CC2NC2CC1O       2.55074    1.602900    1.270510   2.9752   80.80 -0.2278  0.0111  0.2389  1078.7313  0.173116 -403.145398 -403.137348 -403.136404 -403.177486  32.417 -1924.288351 -1937.012351 -1948.274255 -1788.175374
92043    gdb_92044                 CC1=CC2OC2CC1O       2.57625    1.618390    1.278890   2.6294   76.75 -0.2395 -0.0043  0.2352  1057.1786  0.160199 -423.028446 -423.020423 -423.019479 -423.060562  31.852 -1863.170857 -1875.023247 -1885.692155 -1733.813015
92044    gdb_92045                 CC1CC2CC2C=C1C       2.65267    1.414150    1.013190   0.3773   92.18 -0.2175  0.0284  0.2459  1263.4550  0.207138 -351.167626 -351.158827 -351.157882 -351.200649  35.277 -2223.174026 -2238.094935 -2251.135199 -2068.155457
92045    gdb_92046                 CC1CC2NC2C=C1C       2.66621    1.430560    1.018610   1.5257   88.60 -0.2245  0.0204  0.2449  1238.1813  0.195800 -367.208336 -367.199671 -367.198727 -367.241344  34.439 -2100.115746 -2114.231561 -2126.679457 -1951.465139
92046    gdb_92047                 CC1CC2OC2C=C1C       2.65677    1.448230    1.026560   2.3271   84.23 -0.2341  0.0075  0.2415  1213.3873  0.183024 -387.092227 -387.083639 -387.082695 -387.125270  33.709 -2039.527242 -2052.802822 -2064.657722 -1897.636162
92047    gdb_92048                 CC1OC2CC2C=C1C       2.70397    1.509990    1.066280   1.1602   85.69 -0.2225  0.0201  0.2426  1189.0404  0.182641 -387.088249 -387.079653 -387.078709 -387.121118  33.975 -2037.031011 -2050.301571 -2062.156471 -1895.030744
92048    gdb_92049                 CC1CC2CC2CC1=O       2.59987    1.497540    1.117600   2.8622   81.46 -0.2348 -0.0104  0.2245  1160.8507  0.183798 -387.118208 -387.109679 -387.108734 -387.151556  33.049 -2055.830553 -2069.143157 -2080.997429 -1914.130863
92049    gdb_92050                 CC1CC2CC2NC1=O       2.83187    1.474860    1.062950   3.5970   79.12 -0.2347  0.0343  0.2690  1159.5863  0.173137 -403.189473 -403.181224 -403.180280 -403.222231  32.351 -1951.945811 -1964.544936 -1975.806840 -1816.253264
92050    gdb_92051                 CC1CC2CC2OC1=N       2.82299    1.511960    1.079320   3.0304   80.05 -0.2487  0.0317  0.2804  1149.8764  0.172430 -403.157799 -403.149602 -403.148658 -403.190561  32.192 -1932.070091 -1944.701847 -1955.963751 -1796.380054
92051    gdb_92052                 CC1CC2CC2OC1=O       2.85212    1.514700    1.084220   4.1836   74.97 -0.2551  0.0151  0.2702  1129.5972  0.160173 -423.059767 -423.051687 -423.050743 -423.092416  31.318 -1882.825067 -1894.641689 -1905.310597 -1753.801686
92052    gdb_92053                 CC1CC2CN2CC1=O       2.72932    1.486860    1.094140   2.2819   78.27 -0.2191 -0.0167  0.2024  1148.0451  0.171564 -403.149333 -403.140805 -403.139861 -403.183283  32.371 -1926.757599 -1939.181650 -1950.443554 -1791.813044
92053    gdb_92054                 CC1CC2NC2CC1=O       2.79418    1.427500    1.023700   3.2416   78.28 -0.2330 -0.0101  0.2229  1182.8077  0.172047 -403.159744 -403.151350 -403.150406 -403.193389  32.398 -1933.290596 -1945.798732 -1957.060636 -1798.154650
92054    gdb_92055                 CC1CC2OC2CC1=O       2.60961    1.559200    1.139740   3.6141   74.60 -0.2428 -0.0149  0.2279  1108.2708  0.159662 -423.046880 -423.038651 -423.037707 -423.079873  31.411 -1874.738358 -1886.461481 -1897.130389 -1745.930841
92055    gdb_92056                 CC1CN2CC2CC1=O       2.64348    1.529880    1.135060   1.4480   78.36 -0.2301 -0.0176  0.2125  1128.1419  0.171719 -403.150558 -403.142067 -403.141123 -403.184326  32.247 -1927.526298 -1939.973566 -1951.235470 -1792.467536
92056    gdb_92057                 CC1NC2CC2CC1=O       2.79311    1.479200    1.068660   2.8222   79.03 -0.2199 -0.0099  0.2100  1156.6433  0.172138 -403.158643 -403.150374 -403.149430 -403.191466  32.593 -1932.599708 -1945.186284 -1956.448188 -1796.947950
92057    gdb_92058                 CC1NC2CC2NC1=O       2.86409    1.532210    1.087640   3.7236   76.41 -0.2172  0.0332  0.2504  1122.4644  0.161313 -419.227032 -419.218873 -419.217929 -419.259632  32.028 -1826.910250 -1838.676671 -1849.345579 -1697.495931
92058    gdb_92059                 CC1NC2CC2OC1=N       2.85828    1.571300    1.103980   3.2001   77.26 -0.2258  0.0301  0.2559  1113.2556  0.160724 -419.195579 -419.187504 -419.186560 -419.228113  31.782 -1807.173209 -1818.992341 -1829.661249 -1677.717475
92059    gdb_92060                 CC1NC2CC2OC1=O       2.88492    1.573640    1.108980   4.4699   72.22 -0.2318  0.0132  0.2450  1093.1544  0.148420 -439.097288 -439.089318 -439.088374 -439.129759  30.929 -1757.765661 -1768.762128 -1778.838040 -1635.007957
92060    gdb_92061                 CC1OC2CC2CC1=O       2.78635    1.529130    1.094470   2.1325   75.19 -0.2267 -0.0169  0.2097  1123.6507  0.159236 -423.037551 -423.029361 -423.028417 -423.070432  31.739 -1868.884327 -1880.631923 -1891.300831 -1740.006528
92061    gdb_92062                 CC1OC2CC2NC1=O       2.85211    1.585460    1.114080   3.3603   72.69 -0.2309  0.0239  0.2548  1089.7900  0.148480 -439.106173 -439.098119 -439.097175 -439.138783  31.122 -1763.341078 -1774.284835 -1784.360747 -1640.670599
92062    gdb_92063                 CC1OC2CC2OC1=N       2.84633    1.624670    1.129510   2.6727   73.68 -0.2483  0.0209  0.2693  1081.8306  0.147899 -439.075093 -439.067124 -439.066179 -439.107653  30.852 -1743.838098 -1754.835194 -1764.910478 -1621.136244
92063    gdb_92064                 CC1OC2CC2OC1=O       2.86867    1.628080    1.134390   3.5040   68.60 -0.2494  0.0035  0.2529  1061.8294  0.135630 -458.976015 -458.968160 -458.967216 -459.008492  29.979 -1693.936700 -1704.116779 -1713.599695 -1577.920326
92064    gdb_92065                 CN1CC2CC2CC1=O       2.93307    1.457540    1.052060   3.6739   79.16 -0.2275  0.0360  0.2635  1163.2784  0.172961 -403.179522 -403.171144 -403.170199 -403.212555  31.987 -1945.701469 -1958.219646 -1969.480922 -1810.181487
92065    gdb_92066                 CN1CC2CC2NC1=O       2.74145    1.631650    1.163050   3.7569   76.20 -0.2288  0.0579  0.2867  1082.3451  0.161951 -419.242042 -419.233842 -419.232897 -419.274826  31.319 -1836.329160 -1848.069853 -1858.738134 -1707.030303
92066    gdb_92067                 CN1CC2CC2OC1=O       3.01178    1.557930    1.103470   4.7633   72.24 -0.2414  0.0503  0.2917  1094.0338  0.148987 -439.112149 -439.104006 -439.103062 -439.145208  30.287 -1767.091072 -1777.978981 -1788.054893 -1644.702344
92067    gdb_92068                 CN1CC2CN2CC1=O       3.00432    1.491230    1.072500   4.1719   76.30 -0.2354  0.0265  0.2619  1128.9465  0.161031 -419.211820 -419.203581 -419.202637 -419.244711  31.098 -1817.364583 -1829.080803 -1839.749711 -1688.132869
92068    gdb_92069                 CN1CC2NC2CC1=O       2.93941    1.475850    1.052730   3.9290   75.88 -0.2307  0.0349  0.2656  1140.2593  0.161547 -419.221857 -419.213549 -419.212605 -419.255208  31.162 -1823.662891 -1835.335813 -1846.004721 -1694.719831
92069    gdb_92070                 CN1CC2OC2CC1=O       2.70075    1.626780    1.146550   3.9059   72.59 -0.2400  0.0303  0.2703  1075.0242  0.148778 -439.109907 -439.101751 -439.100806 -439.142938  30.292 -1765.684197 -1776.563948 -1786.639232 -1643.277899
92070    gdb_92071                 NC1CC2CC2OC1=O       2.85986    1.532380    1.093730   3.3831   71.18 -0.2441  0.0112  0.2553  1098.3743  0.149497 -439.103936 -439.095923 -439.094979 -439.136562  30.818 -1761.937340 -1772.906825 -1782.982737 -1639.276901
92071    gdb_92072                 OC1CC2CC2CC1=O       2.71581    1.499070    1.115510   3.1092   74.37 -0.2566 -0.0257  0.2309  1111.5605  0.160622 -423.046779 -423.038818 -423.037874 -423.079517  31.284 -1874.674980 -1886.566275 -1897.235183 -1745.707448
92072    gdb_92073                 OC1CC2CC2NC1=O       2.93802    1.499540    1.089950   4.2106   71.71 -0.2537  0.0213  0.2750  1095.4717  0.150234 -439.118288 -439.110683 -439.109738 -439.150272  30.401 -1770.943350 -1782.168858 -1792.244143 -1647.880050
92073    gdb_92074                 OC1CC2CC2OC1=N       2.91642    1.536550    1.105140   3.2680   72.65 -0.2606  0.0200  0.2806  1087.2620  0.149348 -439.086320 -439.078667 -439.077723 -439.118431  30.454 -1750.883142 -1762.078530 -1772.154442 -1627.899536
92074    gdb_92075                 OC1CC2CC2OC1=O       2.94175    1.542920    1.110160   3.8318   67.67 -0.2709  0.0020  0.2729  1067.1701  0.137166 -458.986568 -458.979055 -458.978111 -459.018551  29.520 -1700.558803 -1710.953489 -1720.436405 -1584.232439
92075    gdb_92076                 OC1CC2CN2CC1=O       2.85885    1.495360    1.101270   2.0103   71.24 -0.2335 -0.0317  0.2018  1093.5166  0.148444 -439.077165 -439.069244 -439.068300 -439.110195  30.569 -1745.138297 -1756.165513 -1766.241425 -1622.731371
92076    gdb_92077                 OC1CC2NC2CC1=O       2.69149    1.553530    1.142830   4.2164   71.29 -0.2570 -0.0232  0.2338  1076.5633  0.149295 -439.090885 -439.083098 -439.082153 -439.123464  30.397 -1753.747720 -1764.859022 -1774.934307 -1631.057788
92077    gdb_92078                 OC1CC2OC2CC1=O       2.69722    1.579720    1.156610   3.3247   67.57 -0.2665 -0.0313  0.2352  1050.9344  0.136454 -458.974810 -458.967119 -458.966175 -459.007265  29.658 -1693.180552 -1703.463542 -1712.946458 -1577.150373
92078    gdb_92079                 OC1CN2CC2CC1=O       2.85173    1.500150    1.106210   2.5538   71.30 -0.2364 -0.0313  0.2051  1090.9062  0.148495 -439.077796 -439.069884 -439.068940 -439.111068  30.492 -1745.534255 -1756.567118 -1766.643030 -1623.279187
92079    gdb_92080                  CC1CC2CC2CC1C       2.38419    1.436590    1.167340   0.2609   91.12 -0.2572  0.0733  0.3305  1225.9024  0.231083 -352.365759 -352.356644 -352.355700 -352.398847  36.746 -2347.161646 -2363.661368 -2377.888252 -2178.812904
92080    gdb_92081                  CC1CC2CC2CC1O       2.49121    1.460670    1.200180   1.6821   84.06 -0.2562  0.0628  0.3190  1167.1766  0.207434 -388.294910 -388.285961 -388.285016 -388.327958  35.597 -2166.370028 -2181.196184 -2194.236448 -2011.111124
92081    gdb_92082                  CC1CC2CC2OC1C       2.44548    1.528460    1.225270   1.2871   84.73 -0.2384  0.0772  0.3156  1156.6622  0.206641 -388.289302 -388.280401 -388.279456 -388.322262  35.370 -2162.850958 -2177.707234 -2190.747498 -2007.536833
92082    gdb_92083                  CC1CC2CN2CC1O       2.60714    1.489190    1.235720   1.1560   81.34 -0.2129  0.0641  0.2770  1126.9343  0.195848 -404.331274 -404.322627 -404.321682 -404.363900  34.465 -2040.584594 -2054.711077 -2067.158346 -1891.438255
92083    gdb_92084                  CC1CC2OC2CC1C       2.42288    1.499340    1.214820   1.8187   84.13 -0.2557  0.0759  0.3317  1160.8083  0.207198 -388.299128 -388.290368 -388.289424 -388.331881  34.944 -2169.016861 -2183.961616 -2197.002508 -2013.572842
92084    gdb_92085                  CC1CC2OC2CC1O       2.55758    1.544280    1.273500   2.8243   77.01 -0.2532  0.0775  0.3307  1091.3237  0.184255 -424.232394 -424.224179 -424.223235 -424.264669  33.052 -1990.807443 -2004.316457 -2016.171357 -1848.178412
92085    gdb_92086                  CC1CN2CC2CC1O       2.53982    1.516100    1.250390   2.3274   81.21 -0.2110  0.0613  0.2723  1121.6751  0.195852 -404.330797 -404.322130 -404.321186 -404.363480  34.461 -2040.285273 -2054.399205 -2066.847101 -1891.174702
92086    gdb_92087                  CC1OC2CC2CC1O       2.59500    1.549450    1.276260   1.8464   77.59 -0.2489  0.0777  0.3267  1092.3089  0.183627 -424.219613 -424.211226 -424.210282 -424.252068  33.616 -1982.787250 -1996.188333 -2008.043233 -1840.271171
92087    gdb_92088                  CC1OC2CC2OC1C       2.55672    1.587410    1.241190   0.7889   78.12 -0.2255  0.0830  0.3085  1105.0381  0.182059 -424.206842 -424.198085 -424.197141 -424.239918  34.151 -1974.773333 -1987.942237 -1999.797137 -1832.646937
92088    gdb_92089                  OC1CC2CC2CC1O       2.56831    1.503930    1.237310   1.9797   77.18 -0.2523  0.0611  0.3134  1099.3867  0.184857 -424.225589 -424.217378 -424.216434 -424.257828  33.427 -1986.537244 -2000.048768 -2011.903668 -1843.885623
92089    gdb_92090                  OC1CC2CN2CC1O       2.60416    1.540320    1.265160   1.2989   73.84 -0.2179  0.0600  0.2779  1065.1844  0.172714 -440.258146 -440.249906 -440.248962 -440.290468  32.862 -1858.362883 -1870.967029 -1882.228933 -1722.140720
92090    gdb_92091                  OC1CC2NC2CC1O       2.57681    1.560660    1.291360   3.9704   73.52 -0.2437  0.0593  0.3030  1053.4076  0.174323 -440.276734 -440.268991 -440.268047 -440.308637  31.748 -1870.027021 -1882.943038 -1894.204942 -1733.541931
92091    gdb_92092                  OC1CC2OC2CC1O       2.59891    1.575010    1.297320   2.7466   69.67 -0.2540  0.0769  0.3310  1032.9899  0.161336 -460.159945 -460.152222 -460.151278 -460.191854  31.258 -1809.011811 -1821.051826 -1831.720734 -1679.268050
92092    gdb_92093                 CC1CC2CC2CC=C1       2.64890    1.399720    1.016390   0.1923   91.01 -0.2330  0.0248  0.2578  1258.3999  0.208095 -351.158407 -351.149943 -351.148999 -351.191078  34.319 -2217.389020 -2232.520145 -2245.561037 -2062.149569
92093    gdb_92094                 CC1CC2CC2OC=N1       2.89736    1.459440    1.058830   2.0100   80.37 -0.2353  0.0234  0.2587  1167.0742  0.172291 -403.141794 -403.133673 -403.132729 -403.174334  31.941 -1922.026809 -1934.706256 -1945.968160 -1786.197466
92094    gdb_92095                 CC1CC2OC2CC=C1       2.69685    1.418580    1.025310   1.8384   83.27 -0.2424  0.0155  0.2580  1210.0635  0.183998 -387.084149 -387.075911 -387.074967 -387.116750  32.749 -2034.458224 -2047.953433 -2059.808333 -1892.289785
92095    gdb_92096                 CC1OC2CC2CC=C1       2.67174    1.538630    1.096080   0.9572   84.33 -0.2347  0.0200  0.2547  1166.5215  0.183633 -387.080403 -387.072179 -387.071234 -387.112880  32.932 -2032.107575 -2045.611569 -2057.465842 -1889.861325
92096    gdb_92097                 OC1CC2CC2CC=C1       2.68419    1.406400    1.019670   1.6573   83.45 -0.2406  0.0116  0.2522  1204.4196  0.184791 -387.083966 -387.075796 -387.074852 -387.116348  33.051 -2034.343390 -2047.881269 -2059.736169 -1892.037526
92097    gdb_92098                 OC1CC2CN2CC=C1       2.83521    1.415190    1.041270   1.7329   80.45 -0.2235  0.0039  0.2274  1167.8210  0.172854 -403.117627 -403.109618 -403.108673 -403.149855  32.124 -1906.861799 -1919.611527 -1930.872803 -1770.836673
92098    gdb_92099                 OC1CC2NC2CC=C1       2.71082    1.417980    1.022630   1.6364   79.92 -0.2434  0.0104  0.2539  1179.8329  0.173455 -403.126441 -403.118414 -403.117470 -403.158772  32.205 -1912.392663 -1925.131096 -1936.393000 -1776.432171
92099    gdb_92100                 OC1CC2OC2CC=C1       2.73125    1.424430    1.026800   1.5568   75.80 -0.2473  0.0027  0.2500  1157.6309  0.160586 -423.008965 -423.001007 -423.000063 -423.041325  31.501 -1850.946355 -1862.839533 -1873.508441 -1721.741624
92100    gdb_92101                 OC1CN2CC2CC=C1       2.33483    1.769850    1.288940   2.5675   80.28 -0.2129  0.0068  0.2197  1050.8649  0.172661 -403.112969 -403.104798 -403.103854 -403.145285  32.308 -1903.938862 -1916.586934 -1927.848838 -1767.968957
92101    gdb_92102              CC12CC3CC(O)C1C23       2.62567    1.651420    1.379590   1.2220   81.71 -0.2419  0.0773  0.3191  1047.0922  0.184080 -387.076263 -387.068288 -387.067344 -387.108163  32.592 -2029.509688 -2043.169932 -2055.024832 -1886.901365
92102    gdb_92103              CC12CC3CC(O)C1N23       2.74357    1.646760    1.399030   1.8984   77.78 -0.2268  0.0676  0.2944  1022.8022  0.172404 -403.123179 -403.115254 -403.114309 -403.155112  31.840 -1910.345729 -1923.148168 -1934.409444 -1774.135488
92103    gdb_92104              CC12CN3CC(O)C1C23       2.69439    1.678460    1.401280   1.2180   78.09 -0.2096  0.0736  0.2831  1018.5703  0.172458 -403.107010 -403.099193 -403.098249 -403.138779  31.678 -1900.199536 -1913.069746 -1924.331650 -1763.886383
92104    gdb_92105              CC12OC3CC(O)C1C23       2.74455    1.723080    1.462780   2.4983   73.69 -0.2319  0.0790  0.3108   979.9169  0.160338 -423.001062 -422.993545 -422.992600 -423.032603  30.740 -1845.987151 -1858.157060 -1868.825341 -1716.268490
92105    gdb_92106              CC1CC2CC3(C)C2C13       2.55085    1.600440    1.319480   0.2508   88.51 -0.2411  0.0884  0.3295  1114.3454  0.207464 -351.150238 -351.141905 -351.140961 -351.182492  33.975 -2212.262899 -2227.476227 -2240.517119 -2056.761776
92106    gdb_92107              CC1CC2CC3(O)C2C13       2.57232    1.632850    1.339330   1.3656   81.00 -0.2294  0.0805  0.3099  1059.2634  0.184124 -387.073976 -387.066070 -387.065125 -387.105788  32.625 -2028.074575 -2041.778117 -2053.632389 -1885.411031
92107    gdb_92108              CC1CC2OC3(C)C2C13       2.66015    1.670740    1.398520   1.5677   81.17 -0.2177  0.0874  0.3051  1047.1192  0.183218 -387.073211 -387.065141 -387.064197 -387.105267  32.559 -2027.594531 -2041.195161 -2053.050061 -1885.084099
92108    gdb_92109              CC1CN2CC3(O)C1C23       2.64152    1.656850    1.360280   0.2351   77.34 -0.2155  0.0726  0.2881  1030.8778  0.172364 -403.103705 -403.095927 -403.094983 -403.135435  31.761 -1898.125619 -1911.020301 -1922.282205 -1761.787993
92109    gdb_92110              CC1OC2CC3(C)C2C13       2.72667    1.597660    1.352370   1.6679   81.66 -0.2329  0.0916  0.3245  1065.6363  0.183286 -387.074983 -387.066922 -387.065978 -387.107023  32.543 -2028.706477 -2042.312754 -2054.167654 -1886.186005
92110    gdb_92111              CC1OC2CC3(O)C2C13       2.74570    1.633090    1.374560   1.6056   74.29 -0.2346  0.0736  0.3081  1009.8734  0.159864 -422.998281 -422.990639 -422.989695 -423.029892  31.214 -1844.242048 -1856.333519 -1867.002427 -1714.567314
92111    gdb_92112              CN1CC2OC3(C)C2C13       3.19656    1.512210    1.244380   2.0479   79.22 -0.1959  0.0848  0.2806  1084.3656  0.171109 -403.099607 -403.091591 -403.090646 -403.131726  31.787 -1895.554087 -1908.299422 -1919.560699 -1759.460562
92112    gdb_92113              OC1CC2CC3(O)C2C13       2.65341    1.682330    1.400120   2.1582   74.15 -0.2306  0.0761  0.3067   993.1243  0.160507 -422.999333 -422.991720 -422.990776 -423.030882  31.367 -1844.902188 -1857.011857 -1867.680765 -1715.188547
92113    gdb_92114              OC1CN2CC3(O)C1C23       2.73719    1.698120    1.419210   2.3647   70.53 -0.2111  0.0688  0.2799   965.7552  0.148855 -439.029692 -439.022220 -439.021276 -439.061120  30.481 -1715.348562 -1726.657529 -1736.733441 -1591.936367
92114    gdb_92115              CC1CC2CC3(CC3)C12       2.54360    1.540040    1.166460   0.1877   89.17 -0.2525  0.0784  0.3308  1168.8045  0.206518 -351.117978 -351.109446 -351.108502 -351.151217  34.295 -2192.019459 -2207.107913 -2220.148805 -2037.136432
92115    gdb_92116              CC1CC2CC3(CO3)C12       2.59376    1.607290    1.205400   1.7378   82.04 -0.2550  0.0647  0.3197  1108.2762  0.182587 -387.045188 -387.036892 -387.035948 -387.078445  32.635 -2010.009846 -2023.468659 -2035.323559 -1868.253053
92116    gdb_92117              CC1CC2OC3(CC3)C12       2.70505    1.562360    1.206850   1.6360   82.18 -0.2213  0.0757  0.2970  1113.9483  0.182261 -387.043627 -387.035317 -387.034373 -387.076537  32.975 -2009.030304 -2022.480332 -2034.335232 -1867.055766
92117    gdb_92118              CC1CN2CC3(CN3)C12       2.59380    1.601520    1.195790   1.0927   82.24 -0.2146  0.0612  0.2758  1113.2959  0.183852 -383.194317 -383.186051 -383.185107 -383.227502  32.346 -1942.714526 -1956.191537 -1968.046437 -1800.552362
92118    gdb_92119              CC1CN2CC3(CO3)C12       2.60522    1.646570    1.217140   0.5806   78.49 -0.2201  0.0571  0.2772  1082.9006  0.171134 -403.078105 -403.069969 -403.069025 -403.111086  31.605 -1882.061388 -1894.731423 -1905.993327 -1746.508777
92119    gdb_92120              CC1OC2CC3(CC3)C12       2.72543    1.535300    1.198450   1.6113   82.17 -0.2353  0.0789  0.3142  1114.8555  0.182608 -387.045898 -387.037680 -387.036736 -387.078515  32.728 -2010.455377 -2023.963136 -2035.818036 -1868.296978
92120    gdb_92121              CC1OC2CC3(CN3)C12       2.74332    1.567630    1.215490   1.8180   78.78 -0.2358  0.0709  0.3067  1085.8318  0.171314 -403.088260 -403.080149 -403.079205 -403.120916  31.857 -1888.433742 -1901.119464 -1912.381368 -1752.677190
92121    gdb_92122              CC1OC2CC3(CO3)C12       2.75676    1.606240    1.234930   2.3268   75.10 -0.2433  0.0612  0.3045  1057.2310  0.158610 -422.971952 -422.963987 -422.963042 -423.004437  31.082 -1827.720364 -1839.609149 -1850.277430 -1698.594072
92122    gdb_92123              CN1CC2OC3(CC3)C12       3.14439    1.379820    1.121390   1.9029   80.39 -0.2104  0.0744  0.2848  1156.7192  0.170130 -403.076176 -403.067882 -403.066938 -403.109001  32.198 -1880.850923 -1893.421811 -1904.683715 -1745.200420
92123    gdb_92124              OC1CC2CC3(CC3)C12       2.54087    1.612510    1.198510   1.5877   81.75 -0.2465  0.0742  0.3207  1104.9784  0.183394 -387.045899 -387.037763 -387.036819 -387.078520  32.879 -2010.456005 -2024.015219 -2035.870119 -1868.300116
92124    gdb_92125              OC1CC2CC3(CN3)C12       2.86062    1.529820    1.226050   2.0671   79.20 -0.2279  0.0669  0.2948  1080.0911  0.171707 -403.082751 -403.074659 -403.073715 -403.115351  32.124 -1884.976795 -1897.674440 -1908.936344 -1749.185103
92125    gdb_92126              OC1CC2CC3(CO3)C12       2.48788    1.805550    1.276570   3.0093   74.65 -0.2477  0.0582  0.3059  1024.0531  0.159855 -422.975087 -422.967478 -422.966534 -423.006996  30.833 -1829.687605 -1841.799783 -1852.468691 -1700.199867
92126    gdb_92127              OC1CC2OC3(CC3)C12       2.73978    1.620860    1.240230   0.9866   74.81 -0.2303  0.0657  0.2959  1051.5418  0.159014 -422.970578 -422.962648 -422.961703 -423.003027  31.579 -1826.858167 -1838.768915 -1849.437195 -1697.709284
92127    gdb_92128              OC1CN2CC3(CC3)C12       2.60397    1.641830    1.216540   1.5429   78.77 -0.2106  0.0542  0.2648  1078.3210  0.171424 -403.076593 -403.068411 -403.067467 -403.109494  32.131 -1881.112595 -1893.753764 -1905.015668 -1745.509782
92128    gdb_92129              OC1CN2CC3(CN3)C12       2.53572    1.788800    1.276840   3.0855   74.74 -0.2229  0.0521  0.2750  1021.0949  0.161193 -419.124451 -419.116965 -419.116021 -419.156266  30.296 -1762.539749 -1774.728484 -1785.397392 -1632.632836
92129    gdb_92130              OC1CN2CC3(CO3)C12       2.78026    1.623310    1.236360   1.3481   71.97 -0.2219  0.0463  0.2682  1036.0512  0.147276 -438.998608 -438.990658 -438.989714 -439.031665  30.452 -1695.843073 -1706.852090 -1716.928002 -1573.453090
92130    gdb_92131              CC1CC2CC3C(C2)C13       2.67175    1.664790    1.477080   0.1024   87.20 -0.2528  0.0789  0.3318  1045.0480  0.210409 -351.182934 -351.175494 -351.174550 -351.214573  31.452 -2232.779933 -2248.553627 -2261.594519 -2076.892893
92131    gdb_92132              CC1CC2CC3C(O2)C13       2.81018    1.684850    1.495390   1.3777   79.99 -0.2199  0.0819  0.3018  1002.7894  0.186224 -387.102223 -387.095024 -387.094080 -387.133701  30.056 -2045.799822 -2059.947012 -2071.801912 -1902.926690
92132    gdb_92133              CC1CC2OC3C(O2)C13       2.90977    1.742060    1.552270   1.5093   72.52 -0.2238  0.0812  0.3050   947.5086  0.161978 -423.023244 -423.016261 -423.015317 -423.054701  28.582 -1859.906556 -1872.411555 -1883.080463 -1730.135184
92133    gdb_92134              CC1OC2CC3C(C2)C13       2.77221    1.741700    1.555850   1.3947   80.64 -0.2294  0.0823  0.3117   983.2815  0.185967 -387.107145 -387.099924 -387.098980 -387.138513  30.215 -2048.888421 -2063.021806 -2074.876706 -1905.946263
92134    gdb_92135              CC1OC2CC3C(O2)C13       2.91321    1.784860    1.591570   2.0454   73.04 -0.2313  0.0828  0.3141   935.8938  0.162016 -423.031751 -423.024806 -423.023862 -423.063016  28.613 -1865.244775 -1877.773619 -1888.442527 -1735.352922
92135    gdb_92136                CC1OC2CC3C1N3C2       2.83544    1.763370    1.571220   0.8180   77.03 -0.2219  0.0842  0.3061   959.0904  0.174195 -403.144882 -403.137770 -403.136826 -403.176175  29.364 -1923.964557 -1937.277160 -1948.539064 -1787.352710
92136    gdb_92137              CN1CC2CC3C(O2)C13       2.92919    1.722750    1.528910   0.8674   77.65 -0.1855  0.0823  0.2679   970.2255  0.174160 -403.130476 -403.123356 -403.122412 -403.161822  29.298 -1914.924662 -1928.232246 -1939.494150 -1778.346073
92137    gdb_92138              CN1CC2OC3C(O2)C13       3.04001    1.781010    1.584970   1.3686   70.02 -0.1940  0.0765  0.2706   916.0510  0.149889 -439.049084 -439.042141 -439.041197 -439.080576  27.834 -1727.517217 -1739.158136 -1749.234048 -1604.145182
92138    gdb_92139              OC1CC2CC3C(C2)C13       2.69492    1.733000    1.535430   1.2987   80.23 -0.2481  0.0778  0.3259   979.5591  0.186833 -387.107846 -387.100662 -387.099718 -387.139305  30.225 -2049.328305 -2063.484908 -2075.339808 -1906.443251
92139    gdb_92140              OC1CC2CC3C(O2)C13       2.83076    1.752890    1.555330   1.7664   72.45 -0.2292  0.0784  0.3076   936.4736  0.162826 -423.028064 -423.021141 -423.020197 -423.059619  28.725 -1862.931149 -1875.473799 -1886.142707 -1733.221274
92140    gdb_92141                OC1CC2CC3C1N3C2       2.74397    1.751230    1.547310   2.3288   76.66 -0.2239  0.0698  0.2937   957.1484  0.174976 -403.144529 -403.137378 -403.136434 -403.176240  29.459 -1923.743046 -1937.031177 -1948.293081 -1787.393498
92141    gdb_92142              OC1CC2OC3C(O2)C13       2.96266    1.761360    1.566640   1.6198   65.67 -0.2272  0.0722  0.2994   899.2108  0.138275 -458.946253 -458.939485 -458.938540 -458.977555  27.437 -1675.260777 -1686.122958 -1695.605247 -1558.507080
92142    gdb_92143              CC12C3C(O)CC1CN23       2.60984    1.567450    1.360440   2.4287   77.86 -0.2227  0.0707  0.2934  1052.2461  0.172034 -403.113868 -403.105786 -403.104842 -403.146062  32.103 -1904.502993 -1917.206912 -1928.468816 -1768.456531
92143    gdb_92144              CC12C3CC1CC(O)C23       2.47358    1.582640    1.345900   1.1359   81.61 -0.2408  0.0816  0.3224  1076.6079  0.183814 -387.075603 -387.067430 -387.066485 -387.107887  32.834 -2029.095532 -2042.631529 -2054.485801 -1886.728173
92144    gdb_92145              CC12C3OC1CC(O)C23       2.51259    1.628570    1.363730   0.9652   74.17 -0.2250  0.0769  0.3019  1031.6617  0.159554 -422.992670 -422.984693 -422.983748 -423.024916  31.428 -1840.721095 -1852.602351 -1863.270631 -1711.444829
92145    gdb_92146                CC1CC2CC3C1C23C       2.75665    1.444250    1.390380   0.4137   88.54 -0.2380  0.0860  0.3240  1116.7781  0.207611 -351.149890 -351.141524 -351.140580 -351.182175  33.937 -2212.044526 -2227.237146 -2240.278039 -2056.562856
92146    gdb_92147                CC1CC2CC3C1C23O       2.77151    1.467690    1.409490   1.1703   80.92 -0.2328  0.0782  0.3110  1063.1341  0.184154 -387.070905 -387.062932 -387.061988 -387.102776  32.685 -2026.147495 -2039.808993 -2051.663893 -1883.520974
92147    gdb_92148                CC1CC2OC3C1C23C       2.91466    1.474010    1.429340   1.8350   81.10 -0.2186  0.0873  0.3059  1064.6477  0.183335 -387.068842 -387.060713 -387.059768 -387.100992  32.511 -2024.852944 -2038.416551 -2050.270823 -1882.401498
92148    gdb_92149                CC1CC2OC3C1C23O       2.92784    1.498620    1.448480   0.9036   73.60 -0.2202  0.0695  0.2897  1011.1015  0.159888 -422.989026 -422.981324 -422.980379 -423.020713  31.211 -1838.434453 -1850.488273 -1861.156553 -1708.807408
92149    gdb_92150                CC1OC2CC3C1C23C       2.88976    1.488900    1.421870   1.6010   81.82 -0.2310  0.0908  0.3218  1065.1893  0.183430 -387.074697 -387.066562 -387.065617 -387.106841  32.519 -2028.527009 -2042.086851 -2053.941123 -1886.071798
92150    gdb_92151                CC1OC2CC3C1C23O       2.94448    1.499540    1.433780   1.1940   74.14 -0.2266  0.0732  0.2998  1013.9059  0.159798 -422.994198 -422.986403 -422.985459 -423.025968  31.374 -1841.679929 -1853.675391 -1864.344299 -1712.104968
92151    gdb_92152                CC1OC2CN3C1C23C       3.04896    1.481000    1.440920   0.8725   78.04 -0.2257  0.0864  0.3121  1040.7025  0.171580 -403.111249 -403.103198 -403.102254 -403.143337  31.813 -1902.859547 -1915.582919 -1926.844823 -1766.746569
92152    gdb_92153                CN1CC2NC3C1C23O       2.59385    1.640240    1.393970   2.1173   75.39 -0.1909  0.0731  0.2640  1019.9783  0.160591 -419.131931 -419.124179 -419.123235 -419.163761  31.207 -1767.233516 -1779.255334 -1789.924242 -1637.336016
92153    gdb_92154                CN1CC2OC3C1C23C       2.60083    1.627300    1.380960   2.3843   78.66 -0.1951  0.0826  0.2778  1050.8339  0.171177 -403.094845 -403.086756 -403.085812 -403.127134  31.742 -1892.565889 -1905.265416 -1916.527320 -1756.579041
92154    gdb_92155                CN1CC2OC3C1C23O       2.64054    1.649480    1.397410   1.4618   71.49 -0.1984  0.0662  0.2646  1000.7009  0.147771 -439.015049 -439.007412 -439.006468 -439.046832  30.416 -1706.159948 -1717.365376 -1727.441288 -1582.970519
92155    gdb_92156                OC1CC2CC3C1C23O       2.88436    1.490990    1.456220   2.4265   74.04 -0.2424  0.0728  0.3152   999.3160  0.160432 -422.996185 -422.988462 -422.987518 -423.027821  31.519 -1842.926790 -1854.967432 -1865.636340 -1713.267742
92156    gdb_92157                OC1CC2OC3C1C23O       3.03275    1.529700    1.497710   2.5949   66.11 -0.2336  0.0607  0.2943   946.9228  0.136855 -458.916517 -458.909342 -458.908398 -458.947718  29.482 -1656.601170 -1667.207954 -1676.690870 -1539.784094
92157    gdb_92158              CC12C3C(CN13)CC2O       2.54268    1.902600    1.318150   2.4246   77.83 -0.2237  0.0711  0.2948  1012.6862  0.172048 -403.112165 -403.104203 -403.103259 -403.144087  32.047 -1903.434345 -1916.213566 -1927.475470 -1767.217201
92158    gdb_92159              CC12C3CC(CC1O)C23       2.20382    1.992050    1.490170   1.3164   81.27 -0.2474  0.0766  0.3241  1003.7923  0.184050 -387.074267 -387.066308 -387.065364 -387.106056  32.630 -2028.257180 -2041.927464 -2053.782364 -1885.579204
92159    gdb_92160              CC12C3CC(CC1O)N23       2.21043    2.043570    1.522870   2.0255   77.47 -0.2283  0.0672  0.2955   977.4662  0.172425 -403.121299 -403.113424 -403.112479 -403.153066  31.833 -1909.166012 -1921.999826 -1933.261103 -1772.851604
92160    gdb_92161              CC12C3CN(CC1O)C23       2.25735    2.029650    1.512090   1.4110   77.70 -0.2101  0.0728  0.2829   974.9192  0.172451 -403.105028 -403.097226 -403.096281 -403.136695  31.685 -1898.955813 -1911.835435 -1923.096712 -1762.578655
92161    gdb_92162              CC12C3OC(CC1O)C23       2.28755    2.043890    1.538130   2.4062   73.21 -0.2322  0.0772  0.3095   950.6601  0.160285 -422.995395 -422.987881 -422.986937 -423.026870  30.758 -1842.431057 -1854.602850 -1865.271758 -1712.670981
92162    gdb_92163                CC1CC2CC3C2C13C       2.15055    1.945810    1.426490   0.2662   87.95 -0.2451  0.0873  0.3324  1063.3134  0.207667 -351.147899 -351.139670 -351.138726 -351.179909  33.874 -2210.795156 -2226.073745 -2239.114637 -2055.140921
92163    gdb_92164                CC1CC2CC3C2C13O       2.18041    1.971200    1.440350   1.1021   80.48 -0.2425  0.0715  0.3140  1016.9520  0.183766 -387.070477 -387.062460 -387.061516 -387.102338  32.887 -2025.878921 -2039.512809 -2051.367709 -1883.246125
92164    gdb_92165                CC1CC2OC3C2C13C       2.20949    2.018030    1.475000   1.7154   80.51 -0.2188  0.0868  0.3056  1009.0843  0.183280 -387.067085 -387.059066 -387.058122 -387.098992  32.512 -2023.750410 -2037.383044 -2049.237944 -1881.146480
92165    gdb_92166                CC1CC2OC3C2C13O       2.22574    2.053290    1.489500   0.7122   73.00 -0.2170  0.0644  0.2813   963.1934  0.159540 -422.988163 -422.980406 -422.979462 -423.019877  31.419 -1837.892912 -1849.912220 -1860.581128 -1708.282811
92166    gdb_92167                CC1OC2CC3C2C13C       2.20054    2.036410    1.457860   1.5839   81.08 -0.2329  0.0885  0.3214  1013.2295  0.183476 -387.072784 -387.064790 -387.063846 -387.104645  32.463 -2027.326584 -2040.974905 -2052.829805 -1884.693789
92167    gdb_92168                CC1OC2CC3C2C13O       2.22418    2.069900    1.471880   1.7768   73.73 -0.2371  0.0628  0.2999   967.3026  0.159634 -422.993375 -422.985608 -422.984664 -423.025060  31.434 -1841.163489 -1853.176522 -1863.845430 -1711.535190
92168    gdb_92169                CC1OC2CN3C2C13C       2.22318    2.095850    1.482550   0.6851   77.41 -0.2270  0.0836  0.3106   985.2366  0.171589 -403.109211 -403.101284 -403.100340 -403.141052  31.772 -1901.580683 -1914.381867 -1925.643771 -1765.312711
92169    gdb_92170                CN1CC2OC3C2C13C       2.62224    1.930860    1.343620   2.2415   78.16 -0.1947  0.0844  0.2792  1006.2570  0.171397 -403.093004 -403.085213 -403.084269 -403.124742  31.562 -1891.410645 -1904.297170 -1915.559074 -1755.078040
92170    gdb_92171                OC1CC2CC3C2C13O       2.22145    2.027810    1.504500   1.4504   73.72 -0.2427  0.0731  0.3158   957.4577  0.160440 -422.996896 -422.989251 -422.988307 -423.028425  31.453 -1843.372948 -1855.462537 -1866.131445 -1713.646758
92171    gdb_92172                OC1CC2OC3C2C13O       2.29478    2.088280    1.557850   1.1858   65.64 -0.2268  0.0681  0.2948   903.5164  0.136703 -458.916079 -458.908913 -458.907969 -458.947235  29.535 -1656.326321 -1666.938753 -1676.421669 -1539.481007
92172    gdb_92173                OC1CN2CC3C2C13O       2.26919    2.071800    1.529610   1.7883   70.15 -0.2134  0.0679  0.2813   928.1041  0.148822 -439.026392 -439.018923 -439.017979 -439.057748  30.510 -1713.277783 -1724.588632 -1734.664544 -1589.820407
92173    gdb_92174                CC1CC2CC3C2CC13       2.52339    1.780150    1.576410   0.0791   87.56 -0.2592  0.0847  0.3439  1013.9182  0.209675 -351.140924 -351.133600 -351.132656 -351.172026  31.528 -2206.418280 -2222.264765 -2235.305657 -2050.194267
92174    gdb_92175                CC1CC2CC3C2OC13       2.58257    1.816110    1.620720   1.5239   79.80 -0.2295  0.0784  0.3079   967.7578  0.185725 -387.066975 -387.059839 -387.058895 -387.098038  30.065 -2023.681384 -2037.868108 -2049.723008 -1880.547837
92175    gdb_92176                CC1CC2OC3C2CC13       2.62405    1.849860    1.641460   1.5960   79.92 -0.2291  0.0818  0.3109   957.1961  0.185723 -387.069541 -387.062513 -387.061568 -387.100414  29.955 -2025.291573 -2039.546067 -2051.400340 -1882.038798
92176    gdb_92177                CC1CC2OC3C2OC13       2.67859    1.888830    1.687190   0.1940   72.49 -0.2387  0.0606  0.2993   912.0533  0.161586 -422.993285 -422.986445 -422.985501 -423.024109  28.525 -1841.107013 -1853.701747 -1864.370655 -1710.938429
92177    gdb_92178                CC1CN2CC3C2CN13       2.66720    1.885450    1.666550   0.1311   80.84 -0.1901  0.0875  0.2776   945.2574  0.186106 -383.198541 -383.191489 -383.190545 -383.229438  29.942 -1945.365124 -1959.603930 -1971.458830 -1801.767219
92178    gdb_92179                CC1OC2CC3C2CC13       2.63302    1.858170    1.633420   1.3193   80.95 -0.2350  0.0849  0.3199   958.9750  0.185538 -387.063586 -387.056517 -387.055573 -387.094511  30.111 -2021.554756 -2035.783523 -2047.638423 -1878.334612
92179    gdb_92180                CC1OC2CC3C2OC13       2.69045    1.893620    1.663130   2.1003   73.35 -0.2268  0.0687  0.2956   917.4418  0.161335 -422.985181 -422.978306 -422.977362 -423.016038  28.705 -1836.021681 -1848.594451 -1859.263359 -1705.873804
92180    gdb_92181                CC1OC2CN3C2CC13       2.71959    1.870330    1.662760   0.4002   77.31 -0.2151  0.0832  0.2983   933.2314  0.173776 -403.096252 -403.089252 -403.088307 -403.127191  29.351 -1893.448794 -1906.831679 -1918.092955 -1756.614809
92181    gdb_92182                CN1CC2CC3C1CN23       2.94900    1.768600    1.538330   1.3629   81.33 -0.2037  0.0839  0.2876   971.3405  0.186116 -383.212417 -383.205387 -383.204443 -383.243338  29.751 -1954.072439 -1968.325051 -1980.179951 -1810.489594
92182    gdb_92183                CN1CC2OC3C2CC13       2.92776    1.793100    1.529150   2.0534   77.57 -0.2033  0.0800  0.2833   956.7389  0.173546 -403.098788 -403.091825 -403.090881 -403.129723  29.154 -1895.040157 -1908.446259 -1919.708163 -1758.203662
92183    gdb_92184                OC1CC2CC3C1CN23       2.64354    1.869640    1.677380   2.0910   76.84 -0.2094  0.0716  0.2810   921.7723  0.174504 -403.104410 -403.097533 -403.096589 -403.135123  29.382 -1898.568013 -1912.028081 -1923.289985 -1761.592211
92184    gdb_92185                OC1CC2CC3C2CC13       2.55446    1.856110    1.650710   1.3321   80.57 -0.2495  0.0776  0.3271   948.9722  0.186193 -387.069358 -387.062363 -387.061419 -387.100134  30.194 -2025.176738 -2039.451941 -2051.306841 -1881.863095
92185    gdb_92186                OC1CC2CC3C2OC13       2.60896    1.897390    1.700490   1.6112   72.84 -0.2344  0.0660  0.3003   903.1902  0.162096 -422.993979 -422.987130 -422.986185 -423.024759  28.826 -1841.542505 -1854.131590 -1864.799871 -1711.346310
92186    gdb_92187                OC1CC2CN3C2CC13       2.63599    1.875060    1.683980   2.8598   76.88 -0.2066  0.0704  0.2769   921.7772  0.174529 -403.103451 -403.096574 -403.095629 -403.134151  29.377 -1897.966231 -1911.426299 -1922.687576 -1760.982272
92187    gdb_92188                OC1CC2NC3C2OC13       2.66874    1.954280    1.754040   3.0499   68.97 -0.2304  0.0587  0.2891   867.3366  0.151523 -439.037597 -439.031288 -439.030344 -439.067889  27.261 -1720.309021 -1732.347781 -1742.423693 -1596.183976
92188    gdb_92189                OC1CC2OC3C2CC13       2.66626    1.924910    1.715850   2.6098   72.43 -0.2419  0.0704  0.3124   893.2258  0.162870 -422.999658 -422.993193 -422.992249 -423.030044  28.079 -1845.106128 -1857.936177 -1868.605085 -1714.662695
92189    gdb_92190                OC1CC2OC3C2NC13       2.69663    1.947570    1.742980   2.1383   68.70 -0.2285  0.0571  0.2856   868.2439  0.151543 -439.041003 -439.034662 -439.033718 -439.071328  27.322 -1722.446317 -1734.464996 -1744.540908 -1598.341979
92190    gdb_92191                OC1CC2OC3C2OC13       2.71773    1.971140    1.769190   1.7371   65.05 -0.2427  0.0477  0.2905   847.8142  0.138710 -458.921466 -458.915203 -458.914258 -458.951775  26.628 -1659.706712 -1670.885785 -1680.368073 -1542.329898
92191    gdb_92192                CC1CC2CC3CC12C3       3.02292    1.512730    1.277420   0.0930   89.73 -0.2543  0.0913  0.3456  1108.3985  0.208684 -351.117787 -351.110179 -351.109235 -351.149271  32.376 -2191.899605 -2207.567877 -2220.608769 -2035.915300
92192    gdb_92193                CC1CC2CC3CC12O3       3.10345    1.548720    1.298260   1.7090   82.08 -0.2332  0.0813  0.3145  1063.3412  0.184316 -387.032021 -387.024549 -387.023604 -387.063442  31.279 -2001.747435 -2015.723315 -2027.577588 -1858.838535
92193    gdb_92194                CC1CC2OC3CC12C3       3.14000    1.537720    1.306120   1.7260   82.27 -0.2357  0.0873  0.3231  1058.2526  0.184489 -387.032419 -387.025059 -387.024115 -387.063729  31.022 -2001.997183 -2016.043345 -2027.898245 -1859.018630
92194    gdb_92195                CC1OC2CC3CC12C3       3.15214    1.548800    1.327560   1.6898   82.49 -0.2428  0.0859  0.3287  1052.2480  0.184614 -387.034591 -387.027192 -387.026248 -387.065974  30.876 -2003.360133 -2017.381822 -2029.236722 -1860.427388
92195    gdb_92196                CC1OC2CC3CC12O3       3.24695    1.575530    1.341710   1.0162   75.03 -0.2443  0.0602  0.3044  1010.9443  0.159959 -422.943180 -422.935871 -422.934927 -422.974548  29.919 -1809.665675 -1821.966106 -1832.635014 -1679.838455
92196    gdb_92197                CN1CC2OC3CC12C3       3.23034    1.601750    1.355120   1.5608   79.04 -0.2203  0.0744  0.2946  1013.8273  0.172594 -403.061498 -403.054240 -403.053295 -403.092734  30.199 -1871.640346 -1884.861333 -1896.122610 -1734.992732
92197    gdb_92198                OC1CC2CC3CC12C3       3.06830    1.543100    1.297190   1.2069   82.60 -0.2469  0.0781  0.3250  1051.4230  0.185181 -387.042336 -387.034980 -387.034036 -387.073626  31.158 -2008.220190 -2022.268862 -2034.123762 -1865.229087
92198    gdb_92199                OC1CC2CC3CC12O3       3.15319    1.579080    1.318290   2.2265   75.02 -0.2364  0.0638  0.3001  1007.1456  0.160677 -422.955888 -422.948631 -422.947687 -422.987155  30.120 -1817.640059 -1829.973121 -1840.642029 -1687.749461
92199    gdb_92200                OC1CC2OC3CC12C3       3.18276    1.572450    1.328430   1.7953   75.23 -0.2362  0.0689  0.3051  1000.6858  0.160911 -422.955998 -422.948880 -422.947935 -422.987123  29.830 -1817.709085 -1830.129371 -1840.797652 -1687.729381
92200    gdb_92201                CC1CC2CC3CC1C23       2.89464    1.594070    1.324570   0.2414   87.40 -0.2624  0.0750  0.3373  1082.9973  0.208984 -351.149689 -351.142064 -351.141120 -351.181451  31.894 -2211.918397 -2227.576001 -2240.616893 -2056.108540
92201    gdb_92202                CC1CC2CC3OC1C23       2.91355    1.697030    1.411840   1.7048   80.55 -0.2396  0.0733  0.3129  1015.1284  0.185181 -387.078084 -387.070723 -387.069779 -387.109770  30.212 -2030.652382 -2044.697916 -2056.552816 -1887.909772
92202    gdb_92203                CC1CC2OC3CC1C23       2.84535    1.689080    1.390890   1.7842   80.29 -0.2364  0.0743  0.3107  1021.4589  0.185085 -387.076299 -387.068914 -387.067970 -387.108106  30.310 -2029.532278 -2043.562752 -2055.417652 -1886.865597
92203    gdb_92204                CC1CC2OC3CN1C23       3.01156    1.726520    1.420710   0.8469   77.11 -0.2156  0.0665  0.2822   985.5420  0.173374 -403.112441 -403.105268 -403.104324 -403.143851  29.447 -1903.607537 -1916.881863 -1928.143767 -1767.069109
92204    gdb_92205                CC1CN2CC3OC1C23       2.84464    1.806710    1.485300   0.6287   77.05 -0.2129  0.0666  0.2794   969.2638  0.173517 -403.111052 -403.103802 -403.102858 -403.142846  29.274 -1902.735927 -1915.961935 -1927.223839 -1766.438463
92205    gdb_92206                CC1OC2CC3CC1C23       2.92366    1.701320    1.413760   1.4577   80.94 -0.2357  0.0758  0.3115  1013.3516  0.184769 -387.077994 -387.070582 -387.069638 -387.109645  30.477 -2030.595906 -2044.609437 -2056.464337 -1887.831334
92206    gdb_92207                CC1OC2CC3OC1C23       2.91435    1.818630    1.511240   1.8103   73.95 -0.2428  0.0709  0.3137   946.5116  0.160783 -423.003783 -422.996647 -422.995703 -423.035257  28.870 -1847.694603 -1860.103593 -1870.772501 -1717.933899
92207    gdb_92208                CC1OC2CN3CC1C23       3.02502    1.718790    1.434070   1.2742   77.19 -0.2138  0.0694  0.2832   984.5114  0.173219 -403.109959 -403.102716 -403.101772 -403.141481  29.486 -1902.050060 -1915.280460 -1926.542364 -1765.581913
92208    gdb_92209                OC1CC2CC3CC1C23       2.89868    1.644390    1.358730   1.3521   80.19 -0.2533  0.0686  0.3219  1022.6294  0.185558 -387.073636 -387.066239 -387.065295 -387.105373  30.650 -2027.861222 -2041.884166 -2053.739066 -1885.150615
92209    gdb_92210                OC1CC2CC3OC1C23       2.67187    1.904030    1.549860   2.8637   72.79 -0.2473  0.0546  0.3020   927.2967  0.162254 -423.004092 -422.997251 -422.996307 -423.035612  28.392 -1847.888503 -1860.482609 -1871.151517 -1718.156665
92210    gdb_92211                OC1CC2OC3CC1C23       2.54024    2.051600    1.687670   2.5301   72.96 -0.2537  0.0708  0.3245   892.9390  0.162633 -423.003106 -422.996533 -422.995589 -423.033755  28.117 -1847.269779 -1860.032057 -1870.700965 -1716.991381
92211    gdb_92212                OC1CN2CC3OC1C23       2.72906    1.945330    1.579040   1.8325   70.03 -0.2134  0.0505  0.2639   900.9913  0.149850 -439.028991 -439.021998 -439.021054 -439.060717  28.053 -1714.908678 -1726.518222 -1736.594134 -1591.683481
92212    gdb_92213                CC1CC2CC3CC2C13       2.89260    1.632830    1.496150   0.1598   87.55 -0.2734  0.0857  0.3591  1032.0988  0.210437 -351.163325 -351.156156 -351.155211 -351.194395  30.913 -2220.475109 -2236.418858 -2249.459123 -2064.231016
92213    gdb_92214                CC1CC2CC3OC2C13       2.97907    1.636850    1.500690   1.8378   79.59 -0.2353  0.0813  0.3165   993.5198  0.186261 -387.082787 -387.075794 -387.074850 -387.113790  29.635 -2033.603557 -2047.880014 -2059.734914 -1890.432358
92214    gdb_92215                CC1CC2OC3CC2C13       3.03381    1.691250    1.549970   1.5539   80.55 -0.2306  0.0862  0.3169   978.0180  0.185976 -387.087186 -387.080192 -387.079248 -387.118185  29.668 -2036.363969 -2050.639799 -2062.494699 -1893.190260
92215    gdb_92216                CC1OC2CC3CC2C13       3.06586    1.657400    1.548910   1.5127   80.68 -0.2324  0.0905  0.3228   980.6806  0.186126 -387.088833 -387.081877 -387.080933 -387.119780  29.577 -2037.397476 -2051.697151 -2063.552051 -1894.191137
92216    gdb_92217                CC1OC2CC3OC2C13       3.16324    1.660790    1.553090   1.3050   72.88 -0.2324  0.0808  0.3132   942.6151  0.161803 -423.006349 -422.999550 -422.998606 -423.037247  28.346 -1849.304791 -1861.925252 -1872.594160 -1719.182642
92217    gdb_92218                CC1OC2OC3CC2C13       3.21890    1.719140    1.607660   2.4049   73.32 -0.2394  0.0880  0.3274   926.9257  0.162061 -423.017867 -423.011166 -423.010221 -423.048631  28.117 -1856.532440 -1869.214397 -1879.882677 -1726.326205
92218    gdb_92219                OC1CC2CC3CC2C13       2.93468    1.700750    1.560250   1.3151   80.59 -0.2545  0.0758  0.3302   966.3491  0.186974 -387.089046 -387.082181 -387.081237 -387.119836  29.617 -2037.531136 -2051.887914 -2063.742814 -1894.226278
92219    gdb_92220                OC1CC2CC3OC2C13       3.01841    1.709680    1.571270   2.7545   72.68 -0.2365  0.0674  0.3039   926.2908  0.162720 -423.008453 -423.001756 -423.000811 -423.039189  28.355 -1850.625070 -1863.309537 -1873.977817 -1720.401265
92220    gdb_92221                OC1CC2OC3CC2C13       3.08461    1.761080    1.618870   2.2034   72.99 -0.2438  0.0793  0.3230   911.4495  0.162892 -423.013594 -423.007098 -423.006154 -423.044127  28.007 -1853.851094 -1866.661690 -1877.330598 -1723.499904
92221    gdb_92222                CC1CC2CC3CC3C12       2.68008    1.611940    1.275870   0.2689   87.61 -0.2544  0.0765  0.3308  1104.8609  0.208737 -351.147032 -351.139150 -351.138206 -351.178901  32.789 -2210.251105 -2225.747440 -2238.788332 -2054.508392
92222    gdb_92223                CC1CC2CC3OC3C12       2.79832    1.688260    1.344520   1.7235   80.75 -0.2530  0.0810  0.3340  1038.0380  0.184595 -387.079687 -387.072075 -387.071131 -387.111408  31.095 -2031.658279 -2045.546308 -2057.401208 -1888.937632
92223    gdb_92224                CC1CC2OC3CC3C12       2.76703    1.649960    1.312730   1.4287   80.34 -0.2275  0.0759  0.3034  1051.9002  0.184382 -387.067296 -387.059627 -387.058683 -387.099074  31.440 -2023.882815 -2037.735076 -2049.589976 -1881.197936
92224    gdb_92225                CC1OC2CC3CC3C12       2.79726    1.684380    1.351570   1.6157   80.87 -0.2400  0.0806  0.3206  1036.8779  0.184774 -387.076949 -387.069348 -387.068403 -387.108606  31.149 -2029.940159 -2043.835091 -2055.689364 -1887.179352
92225    gdb_92226                CC1OC2CC3CN3C12       2.86581    1.740750    1.385010   0.6045   77.50 -0.2269  0.0880  0.3149  1001.4656  0.173035 -403.111915 -403.104449 -403.103505 -403.143474  30.261 -1903.277468 -1916.367933 -1927.629837 -1766.832538
92226    gdb_92227                CC1OC2CC3NC3C12       2.74425    1.748630    1.375270   2.9898   77.82 -0.2264  0.0676  0.2939  1009.8191  0.173193 -403.118448 -403.110930 -403.109986 -403.150185  30.372 -1907.376984 -1920.434819 -1931.696723 -1771.043751
92227    gdb_92228                CC1OC2CC3OC3C12       2.78721    1.786150    1.406800   2.6539   73.95 -0.2361  0.0788  0.3149   980.4142  0.160407 -423.004387 -422.996962 -422.996017 -423.036082  29.588 -1848.073618 -1860.301259 -1870.969539 -1718.451594
92228    gdb_92229                CC1OC2CN3CC3C12       2.88516    1.689470    1.371660   1.6630   77.29 -0.2260  0.0814  0.3074  1009.2378  0.173142 -403.112571 -403.105124 -403.104180 -403.144120  30.184 -1903.689114 -1916.791501 -1928.053405 -1767.237909
92229    gdb_92230                CN1CC2OC3CC3C12       3.07134    1.583520    1.262660   1.7089   78.87 -0.2118  0.0834  0.2952  1056.5019  0.172059 -403.105898 -403.098217 -403.097273 -403.137971  30.534 -1899.501746 -1912.457297 -1923.719201 -1763.379356
92230    gdb_92231                OC1CC2CC3CC3C12       2.68179    1.693740    1.319550   1.2747   80.55 -0.2462  0.0705  0.3166  1039.0481  0.185134 -387.072361 -387.064729 -387.063785 -387.104079  31.551 -2027.061148 -2040.936627 -2052.791527 -1884.338618
92231    gdb_92232                OC1CC2CC3CN3C12       2.72637    1.766280    1.357630   2.5906   77.16 -0.2162  0.0647  0.2808  1001.1833  0.173208 -403.107504 -403.099966 -403.099022 -403.139142  30.769 -1900.509525 -1913.554810 -1924.816714 -1764.114169
92232    gdb_92233                OC1CC2CC3NC3C12       2.69459    1.786690    1.383350   2.9430   76.78 -0.2350  0.0635  0.2985   990.9922  0.174662 -403.124115 -403.116996 -403.116052 -403.155410  29.893 -1910.933077 -1924.241288 -1935.503192 -1774.322486
92233    gdb_92234                OC1CC2CC3OC3C12       2.77818    1.791880    1.403440   2.8526   72.94 -0.2484  0.0758  0.3242   967.4950  0.161635 -423.008646 -423.001543 -423.000599 -423.039945  29.370 -1850.746179 -1863.175877 -1873.844785 -1720.875662
92234    gdb_92235                OC1CC2CN3CC3C12       2.75351    1.708160    1.343030   2.7527   76.99 -0.2191  0.0640  0.2832  1009.4995  0.173468 -403.108515 -403.101018 -403.100073 -403.140163  30.621 -1901.143937 -1914.214949 -1925.476226 -1764.754856
92235    gdb_92236                OC1CC2OC3CC3C12       2.75231    1.751280    1.365620   1.6904   73.37 -0.2245  0.0658  0.2903   983.5788  0.160697 -422.992278 -422.984862 -422.983918 -423.023904  30.215 -1840.475112 -1852.708400 -1863.377308 -1710.809790
92236    gdb_92237                OC1CN2CC3NC3C12       2.76286    1.844580    1.420210   2.9834   73.79 -0.2105  0.0671  0.2776   956.5323  0.162975 -419.160885 -419.153906 -419.152962 -419.192099  28.884 -1785.402412 -1797.909294 -1808.578202 -1655.118366
92237    gdb_92238                OC1CN2CC3OC3C12       2.83877    1.853830    1.440490   2.2086   69.94 -0.2181  0.0758  0.2939   933.4323  0.149939 -439.044297 -439.037347 -439.036402 -439.075520  28.325 -1724.513331 -1736.149858 -1746.225143 -1600.972497
92238    gdb_92239                CC1CC2CC3CCC123       2.49152    1.613810    1.285390   0.1522   88.94 -0.2477  0.0868  0.3345  1123.1942  0.207090 -351.121302 -351.113027 -351.112082 -351.153997  33.420 -2194.105299 -2209.355023 -2222.395287 -2038.880907
92239    gdb_92240                CC1CC2CC3COC123       2.50767    1.707360    1.309480   1.4616   81.70 -0.2264  0.0765  0.3029  1070.0393  0.183413 -387.046163 -387.038211 -387.037267 -387.078428  31.768 -2010.621667 -2024.296343 -2036.151243 -1868.242385
92240    gdb_92241                CC1CC2CC3OCC123       2.59246    1.626160    1.286000   1.9131   81.73 -0.2363  0.0691  0.3055  1079.5508  0.183416 -387.042089 -387.034148 -387.033204 -387.074374  31.684 -2008.065196 -2021.746774 -2033.601674 -1865.698464
92241    gdb_92242                CC1CC2NC3COC123       2.57739    1.702600    1.321450   0.6497   78.29 -0.2112  0.0623  0.2735  1047.1001  0.171955 -403.084664 -403.076826 -403.075882 -403.116814  31.220 -1886.177220 -1899.034252 -1910.296156 -1750.103148
92242    gdb_92243                CC1CC2OC3CCC123       2.59667    1.637520    1.301770   1.7627   81.63 -0.2308  0.0697  0.3005  1078.1130  0.183273 -387.046187 -387.038227 -387.037283 -387.078442  31.888 -2010.636727 -2024.306383 -2036.161283 -1868.251170
92243    gdb_92244                CC1CC2OC3COC123       2.61090    1.725230    1.323860   1.1527   74.42 -0.2310  0.0555  0.2864  1026.7904  0.159406 -422.966816 -422.959143 -422.958199 -422.998818  30.282 -1824.497478 -1836.569496 -1847.238404 -1695.068099
92244    gdb_92245                CC1CN2CC3OCC123       2.70722    1.625460    1.316560   2.3760   78.12 -0.2171  0.0675  0.2846  1050.6747  0.171708 -403.077229 -403.069410 -403.068465 -403.109470  30.803 -1881.511690 -1894.380645 -1905.641922 -1745.494722
92245    gdb_92246                CC1OC2CC3CCC123       2.66703    1.604290    1.326400   1.7502   81.91 -0.2343  0.0749  0.3092  1071.2158  0.183142 -387.047064 -387.039068 -387.038124 -387.079390  31.887 -2011.187053 -2024.834119 -2036.689019 -1868.846049
92246    gdb_92247                CC1OC2CC3COC123       2.67084    1.694040    1.352170   1.6225   74.71 -0.2389  0.0633  0.3021  1019.5507  0.159371 -422.967901 -422.960203 -422.959258 -422.999941  30.251 -1825.178325 -1837.234655 -1847.902936 -1695.772791
92247    gdb_92248                CC1OC2CC3OCC123       2.77780    1.616030    1.330470   1.2324   74.78 -0.2429  0.0664  0.3093  1027.0286  0.159417 -422.965902 -422.958216 -422.957272 -422.997934  30.157 -1823.923934 -1835.987795 -1846.656703 -1694.513381
92248    gdb_92249                CC1OC2CN3CCC123       2.70596    1.676350    1.387280   2.1643   78.44 -0.2169  0.0701  0.2870  1026.6279  0.171675 -403.082976 -403.075199 -403.074255 -403.115027  30.880 -1885.117985 -1898.013295 -1909.275199 -1748.981790
92249    gdb_92250                CN1CC2CC3OCC123       2.68853    1.697330    1.316280   1.7023   78.99 -0.2114  0.0656  0.2770  1038.2504  0.171705 -403.079070 -403.071261 -403.070317 -403.111161  30.785 -1882.666935 -1895.542164 -1906.804068 -1746.555840
92250    gdb_92251                CN1CC2OC3CCC123       2.68673    1.714590    1.323930   1.3075   78.94 -0.2059  0.0633  0.2692  1038.4011  0.171491 -403.082440 -403.074590 -403.073646 -403.114576  31.010 -1884.781640 -1897.631142 -1908.893046 -1748.698783
92251    gdb_92252                OC1CC2CC3CCC123       2.52103    1.661480    1.305280   1.2368   82.06 -0.2468  0.0733  0.3202  1068.2938  0.183648 -387.046210 -387.038187 -387.037242 -387.078664  32.200 -2010.651160 -2024.281283 -2036.135556 -1868.390477
92252    gdb_92253                OC1CC2CC3COC123       2.55068    1.742790    1.331540   1.6958   74.81 -0.2301  0.0622  0.2923  1016.7254  0.159866 -422.970013 -422.962280 -422.961336 -423.002134  30.586 -1826.503624 -1838.537992 -1849.206900 -1697.148919
92253    gdb_92254                OC1CC2CC3OCC123       2.63161    1.668700    1.307790   3.0163   74.87 -0.2362  0.0649  0.3012  1024.5622  0.159922 -422.966521 -422.958823 -422.957879 -422.998631  30.467 -1824.312363 -1836.368693 -1847.037601 -1694.950755
92254    gdb_92255                OC1CC2NC3COC123       2.63153    1.708770    1.325230   2.2964   70.88 -0.2180  0.0523  0.2703  1000.5754  0.148476 -439.008426 -439.000862 -438.999918 -439.040381  29.975 -1702.003956 -1713.255192 -1723.331104 -1578.922458
92255    gdb_92256                OC1CC2OC3CCC123       2.63129    1.683200    1.327400   2.2456   74.76 -0.2323  0.0647  0.2970  1022.1340  0.159695 -422.970479 -422.962739 -422.961795 -423.002603  30.708 -1826.796043 -1838.826018 -1849.494926 -1697.443220
92256    gdb_92257                OC1CC2OC3CNC123       2.65543    1.725190    1.339400   2.1818   71.41 -0.2150  0.0551  0.2701   994.6635  0.148462 -439.010808 -439.003234 -439.002290 -439.042724  29.973 -1703.498682 -1714.743644 -1724.819556 -1580.392712
92257    gdb_92258                OC1CC2OC3COC123       2.65397    1.763300    1.349080   1.7702   67.57 -0.2340  0.0473  0.2813   972.7955  0.135832 -458.889872 -458.882434 -458.881489 -458.921694  29.096 -1639.881192 -1650.322942 -1659.805231 -1523.453800
92258    gdb_92259                OC1CN2CC3CCC123       2.64780    1.647560    1.347170   1.3338   78.48 -0.2101  0.0591  0.2692  1037.6412  0.171957 -403.080883 -403.072989 -403.072045 -403.113334  31.301 -1883.804608 -1896.626500 -1907.888404 -1747.919417
92259    gdb_92260                OC1CN2CC3OCC123       2.74932    1.662550    1.341240   2.9488   71.33 -0.2203  0.0507  0.2710   996.0831  0.148192 -438.999549 -438.991990 -438.991046 -439.031575  29.588 -1696.433558 -1707.687932 -1717.763844 -1573.396614
92260    gdb_92261               CC1=CCC2CC(O)C12       2.05214    1.929870    1.183540   1.3488   83.64 -0.2271  0.0244  0.2515  1112.4529  0.183765 -387.100496 -387.092120 -387.091175 -387.133313  33.211 -2044.716114 -2058.124726 -2069.978999 -1902.683217
92261    gdb_92262               CC1=CCN2CC(O)C12       2.10347    1.974940    1.207280   1.5818   80.14 -0.2147  0.0175  0.2323  1079.8342  0.172072 -403.134906 -403.126657 -403.125713 -403.167618  32.230 -1917.704527 -1930.303653 -1941.565557 -1781.983115
92262    gdb_92263               CC1CC2CC=C(C)C12       2.03749    1.853560    1.149330   0.2460   91.19 -0.2233  0.0327  0.2560  1175.6289  0.206962 -351.172641 -351.163899 -351.162955 -351.205725  34.648 -2226.320983 -2241.277660 -2254.318552 -2071.340693
92263    gdb_92264               CC1OC2CC=C(C)C12       2.14533    1.857310    1.213370   1.6998   84.08 -0.2328  0.0246  0.2574  1111.5386  0.183006 -387.101424 -387.092930 -387.091985 -387.134264  33.068 -2045.298442 -2058.633008 -2070.487281 -1903.279978
92264    gdb_92265                 CC12C=CCC1CC2O       2.24573    1.596730    1.432680   1.6704   82.85 -0.2367  0.0136  0.2504  1069.2416  0.183391 -387.097520 -387.089124 -387.088180 -387.130023  33.641 -2042.848647 -2056.244709 -2068.099609 -1900.618712
92265    gdb_92266                 CC12C=CCN1CC2O       2.33423    1.641670    1.486260   1.0677   79.77 -0.2144  0.0227  0.2371  1030.4962  0.171236 -403.131583 -403.123173 -403.122229 -403.164131  33.018 -1915.619315 -1928.117411 -1939.379315 -1779.794992
92266    gdb_92267                 CC12N=COC1CC2O       2.31536    1.717530    1.505390   2.6732   71.23 -0.2432  0.0205  0.2637   984.7815  0.147686 -439.085967 -439.077806 -439.076862 -439.118612  31.287 -1750.661631 -1761.538245 -1771.614157 -1628.013115
92267    gdb_92268                 CC1CC2CC=CC12C       2.22568    1.566980    1.409920   0.1254   90.34 -0.2338  0.0263  0.2602  1122.3117  0.206533 -351.170760 -351.161989 -351.161045 -351.203616  35.070 -2225.140639 -2240.079118 -2253.120010 -2070.017277
92268    gdb_92269                 CC1CC2CC=CC12O       2.30980    1.564950    1.414300   1.2147   83.09 -0.2442  0.0149  0.2591  1080.2982  0.182575 -387.097237 -387.088450 -387.087506 -387.130472  34.152 -2042.671062 -2055.821768 -2067.676668 -1900.900464
92269    gdb_92270                 CC1CC2OC=NC12C       2.26506    1.692270    1.495170   1.4080   78.04 -0.2424  0.0199  0.2622  1031.8044  0.171511 -403.165999 -403.157661 -403.156717 -403.198665  32.394 -1937.215664 -1949.758942 -1961.020846 -1801.465387
92270    gdb_92271                 CC1OC2CC=CC12C       2.16127    1.688800    1.484090   1.5596   83.34 -0.2400  0.0190  0.2590  1062.6558  0.182560 -387.098965 -387.090425 -387.089481 -387.131647  33.502 -2043.755397 -2057.061098 -2068.915998 -1901.637787
92271    gdb_92272                 CC1OC2CC=CC12O       2.24695    1.688000    1.482220   2.2713   76.23 -0.2444  0.0034  0.2478  1020.2214  0.159140 -423.025371 -423.017196 -423.016251 -423.057677  32.224 -1861.241267 -1872.998276 -1883.666556 -1732.002651
92272    gdb_92273                 OC1CC2CC=CC12O       2.32602    1.593650    1.440670   1.6672   75.44 -0.2380  0.0062  0.2442  1026.5317  0.159360 -423.023318 -423.015000 -423.014055 -423.055866  32.760 -1859.952991 -1871.620266 -1882.288547 -1730.866232
92273    gdb_92274                CC1CC2CC=CC2=C1       3.90956    1.201940    0.997320   0.4148   93.74 -0.2046 -0.0107  0.1939  1248.4368  0.184971 -349.986937 -349.979130 -349.978186 -350.018996  31.626 -2110.132672 -2123.898964 -2135.753864 -1967.880147
92274    gdb_92275                CC1OC2CC=CC2=C1       3.87014    1.298630    1.083370   1.2852   86.12 -0.2145 -0.0196  0.1949  1153.1162  0.160755 -385.906798 -385.899201 -385.898256 -385.938790  30.186 -1923.511495 -1935.631832 -1946.300112 -1794.331865
92275    gdb_92276                OC1CC2CC=CC2=C1       3.96289    1.204740    1.000600   2.1654   85.93 -0.2144 -0.0202  0.1942  1191.6129  0.161697 -385.912059 -385.904581 -385.903637 -385.943876  30.291 -1926.812820 -1939.007830 -1949.676738 -1797.523376
92276    gdb_92277                 CC1CC2C=CCC2O1       2.66147    1.525140    1.433310   1.3463   82.65 -0.2364  0.0228  0.2591  1055.6165  0.184732 -387.118977 -387.111045 -387.110101 -387.151738  31.396 -2056.313108 -2070.000334 -2081.855234 -1914.245070
92277    gdb_92278                 CC1CC2CC=CC2C1       3.40572    1.212000    1.030330   0.2548   90.14 -0.2330  0.0328  0.2658  1264.2834  0.208764 -351.193458 -351.185259 -351.184315 -351.226331  32.952 -2239.383838 -2254.681253 -2267.722145 -2084.271144
92278    gdb_92279                 CC1CC2CC=CC2O1       2.57005    1.566340    1.457350   1.5675   81.64 -0.2384  0.0197  0.2581  1044.5573  0.185062 -387.116494 -387.108592 -387.107648 -387.149160  31.334 -2054.755003 -2068.461054 -2080.315954 -1912.627352
92279    gdb_92280                 CC1CC2N=COC2O1       2.70832    1.658890    1.557630   1.1019   70.07 -0.2594  0.0162  0.2756   954.6575  0.150248 -439.120517 -439.113169 -439.112224 -439.152518  28.490 -1772.342067 -1783.728845 -1793.804130 -1649.289435
92280    gdb_92281                 CC1CC2OC=NC2C1       3.60028    1.268890    1.075520   1.8505   77.97 -0.2451  0.0267  0.2719  1169.7646  0.173988 -403.188948 -403.181268 -403.180324 -403.221288  30.164 -1951.616368 -1964.572547 -1975.834451 -1815.661523
92281    gdb_92282                 CC1OC2CC=CC2O1       3.37719    1.404530    1.207810   1.0818   76.22 -0.2499  0.0156  0.2655  1090.3760  0.160677 -423.050068 -423.042364 -423.041420 -423.082587  29.844 -1876.738857 -1888.791422 -1899.460330 -1747.633900
92282    gdb_92283                 CN1CC2OC=NC2C1       3.78143    1.378970    1.155290   1.7405   74.34 -0.2193  0.0226  0.2419  1082.6356  0.162539 -419.216410 -419.208897 -419.207953 -419.248629  29.104 -1820.244849 -1832.416641 -1843.085549 -1690.591450
92283    gdb_92284                 OC1CC2CC=CC2C1       3.46214    1.220070    1.034000   1.3741   82.83 -0.2335  0.0303  0.2638  1207.0365  0.185320 -387.116767 -387.108824 -387.107880 -387.149466  31.740 -2054.926313 -2068.606636 -2080.461536 -1912.819369
92284    gdb_92285                 OC1CC2OC=NC2C1       3.65316    1.279880    1.083030   2.7460   70.71 -0.2466  0.0238  0.2705  1111.9242  0.150442 -439.111149 -439.103720 -439.102776 -439.143306  28.973 -1766.463563 -1777.799513 -1787.875425 -1643.508822
92285    gdb_92286                 CC1CC2CC=CCC12       2.45595    1.588310    1.275660   0.3184   89.26 -0.2344  0.0270  0.2614  1126.4138  0.208253 -351.165488 -351.157167 -351.156223 -351.198410  33.481 -2221.832411 -2237.053270 -2250.094162 -2066.750465
92286    gdb_92287                 CC1CC2CN=COC12       2.95326    1.534250    1.219710   2.2800   78.91 -0.2447  0.0316  0.2763  1082.9599  0.173208 -403.156312 -403.148370 -403.147425 -403.188889  30.831 -1931.136985 -1943.928756 -1955.190032 -1795.330859
92287    gdb_92288                 CC1CC2OC=NCC12       2.53377    1.689230    1.339430   2.1731   77.72 -0.2462  0.0243  0.2705  1038.5175  0.173355 -403.152720 -403.144825 -403.143881 -403.185589  30.713 -1928.882972 -1941.704236 -1952.966140 -1793.260080
92288    gdb_92289                 CC1NC2CN=COC12       2.89831    1.600730    1.265040   3.0552   75.79 -0.2276  0.0331  0.2606  1045.8645  0.161794 -419.198433 -419.190628 -419.189684 -419.230910  30.106 -1808.964120 -1820.952679 -1831.621587 -1679.472618
92289    gdb_92290                 CC1OC2CC=CCC12       2.98589    1.426340    1.122210   1.5255   82.62 -0.2387  0.0203  0.2590  1151.6264  0.184307 -387.091614 -387.083441 -387.082497 -387.124720  32.014 -2039.142579 -2052.678575 -2064.533475 -1897.291032
92290    gdb_92291                 CC1OC2CN=COC12       2.70836    1.716930    1.358610   2.3499   71.72 -0.2446  0.0224  0.2670   995.0536  0.149082 -439.081602 -439.073838 -439.072894 -439.114399  29.233 -1747.922554 -1759.048289 -1769.124201 -1625.369419
92291    gdb_92292                 CN1CC2OC=NCC12       2.95096    1.560420    1.204870   2.6969   76.52 -0.2198  0.0330  0.2528  1070.7697  0.161183 -419.191575 -419.183744 -419.182800 -419.224035  29.868 -1804.660663 -1816.632907 -1827.301815 -1675.158493
92292    gdb_92293                 OC1CC2CC=CCC12       2.36108    1.730000    1.375000   1.6996   81.92 -0.2408  0.0149  0.2557  1042.3209  0.185052 -387.093318 -387.085403 -387.084459 -387.125952  31.961 -2040.211854 -2053.909748 -2065.764648 -1898.064123
92293    gdb_92294                 OC1CC2CN=COC12       3.05226    1.557190    1.233150   1.5188   71.34 -0.2524  0.0210  0.2734  1025.2905  0.150046 -439.082446 -439.074997 -439.074052 -439.114406  29.308 -1748.452172 -1759.775572 -1769.850856 -1625.373812
92294    gdb_92295                 OC1CC2OC=NCC12       2.45942    1.848800    1.460040   2.3040   70.64 -0.2547  0.0096  0.2643   953.0862  0.149860 -439.079899 -439.072416 -439.071472 -439.112189  29.281 -1746.853907 -1758.155971 -1768.231883 -1623.982624
92295    gdb_92296               CC1CC2CCC(=O)C12       2.12920    1.848600    1.208320   2.7860   81.26 -0.2310 -0.0166  0.2144  1104.5454  0.183670 -387.120689 -387.112369 -387.111425 -387.153705  32.517 -2057.387403 -2070.831156 -2082.686056 -1915.479380
92296    gdb_92297               CC1CC2CCC(=O)N12       2.30881    1.855250    1.181950   3.7326   79.19 -0.2334  0.0239  0.2573  1087.6609  0.172918 -403.184312 -403.176222 -403.175278 -403.217006  31.336 -1948.707237 -1961.406136 -1972.668040 -1812.974530
92297    gdb_92298               CC1CC2CNC(=O)C12       2.23162    1.878550    1.209520   3.5969   78.41 -0.2338  0.0319  0.2657  1076.5021  0.173248 -403.192650 -403.184467 -403.183523 -403.225535  31.635 -1953.939407 -1966.579948 -1977.841852 -1818.326554
92298    gdb_92299               CC1CC2CNC(=O)N12       2.32558    1.970960    1.238070   4.1471   75.20 -0.2325  0.0549  0.2874  1036.5458  0.161677 -419.241791 -419.233671 -419.232727 -419.274722  30.855 -1836.171655 -1847.962549 -1858.631457 -1706.965042
92299    gdb_92300               CC1CC2COC(=N)C12       2.26143    1.867030    1.219140   2.9797   79.37 -0.2528  0.0246  0.2774  1074.9041  0.172878 -403.165851 -403.157746 -403.156802 -403.198729  31.342 -1937.122793 -1949.812280 -1961.074184 -1801.505548
92300    gdb_92301               CC1CC2COC(=O)C12       2.28949    1.880500    1.224790   4.2507   74.30 -0.2586  0.0101  0.2687  1052.8828  0.160739 -423.068199 -423.060248 -423.059304 -423.100976  30.378 -1888.116223 -1900.013793 -1910.682701 -1759.173163
92301    gdb_92302               CC1CC2COC(=O)N12       2.37833    1.958830    1.239220   4.9423   71.20 -0.2497  0.0376  0.2873  1019.9303  0.149382 -439.118723 -439.110896 -439.109952 -439.151646  29.357 -1771.216316 -1782.302518 -1792.378430 -1648.742247
92302    gdb_92303               CC1CC2OCC(=O)C12       2.22415    1.869810    1.215520   2.0642   74.23 -0.2385 -0.0287  0.2098  1059.3730  0.159384 -423.038795 -423.030657 -423.029713 -423.071821  31.060 -1869.664948 -1881.445174 -1892.114083 -1740.878138
92303    gdb_92304               CC1OC2CCC(=O)C12       2.18015    1.895310    1.275280   1.6153   74.47 -0.2389 -0.0245  0.2144  1042.3251  0.159701 -423.049037 -423.040977 -423.040033 -423.081771  30.934 -1876.091895 -1887.921067 -1898.589975 -1747.121853
92304    gdb_92305               CC1OC2CNC(=O)C12       2.25468    1.948610    1.280530   2.5403   71.40 -0.2419  0.0238  0.2657  1012.9144  0.149346 -439.119343 -439.111444 -439.110500 -439.151979  30.015 -1771.605372 -1782.646392 -1792.722304 -1648.951207
92305    gdb_92306               CC1OC2COC(=N)C12       2.31025    1.920020    1.299120   1.8337   72.37 -0.2614  0.0155  0.2769  1009.4954  0.148882 -439.092563 -439.084723 -439.083779 -439.125282  29.721 -1754.800681 -1765.878724 -1775.954636 -1632.198600
92306    gdb_92307               CC1OC2COC(=O)C12       2.31212    1.952070    1.299320   3.2145   67.40 -0.2650  0.0006  0.2656   989.2169  0.136819 -458.993803 -458.986157 -458.985213 -459.026272  28.729 -1705.098830 -1715.410058 -1724.892974 -1589.077436
92307    gdb_92308               CN1CC2CCC(=O)C12       2.36056    1.684590    1.142300   3.0429   79.35 -0.2115 -0.0163  0.1951  1123.2189  0.171935 -403.153630 -403.145321 -403.144377 -403.186710  31.616 -1929.454006 -1942.015481 -1953.277385 -1793.963517
92308    gdb_92309               CN1CC2CNC(=O)C12       2.46213    1.705510    1.123260   3.8521   76.25 -0.2122  0.0292  0.2414  1104.4574  0.161522 -419.223364 -419.215236 -419.214291 -419.256246  30.682 -1824.608547 -1836.394421 -1847.062701 -1695.371186
92309    gdb_92310               CN1CC2COC(=N)C12       2.32993    1.933640    1.253260   2.7974   76.56 -0.2158  0.0164  0.2322  1034.8360  0.161245 -419.198126 -419.190173 -419.189229 -419.230711  30.355 -1808.771475 -1820.667163 -1831.336071 -1679.347743
92310    gdb_92311               CN1CC2COC(=O)C12       2.36291    1.946180    1.257420   3.7851   71.48 -0.2205  0.0021  0.2226  1013.3969  0.149061 -439.099349 -439.091515 -439.090570 -439.131871  29.447 -1759.058957 -1770.140766 -1780.216050 -1636.333256
92311    gdb_92312               CN1CC2NCC(=O)C12       2.39545    1.716880    1.145610   2.6177   75.93 -0.2059 -0.0198  0.1861  1097.8790  0.160407 -419.190130 -419.181833 -419.180889 -419.223331  31.191 -1803.753913 -1815.433738 -1826.102646 -1674.716727
92312    gdb_92313               CN1CC2OCC(=O)C12       2.42918    1.737430    1.151960   2.4262   72.75 -0.2205 -0.0282  0.1923  1076.0975  0.147461 -439.070046 -439.061855 -439.060911 -439.103254  30.236 -1740.671060 -1751.528849 -1761.604761 -1618.375831
92313    gdb_92314               OC1CC2CCC(=O)C12       2.15874    1.890510    1.275070   4.0063   74.44 -0.2288 -0.0115  0.2173  1038.6891  0.160105 -423.044438 -423.036368 -423.035424 -423.077411  31.267 -1873.205981 -1885.028878 -1895.697786 -1744.385914
92314    gdb_92315               OC1CC2CNC(=O)C12       2.36944    1.925640    1.245320   4.5176   71.00 -0.2504  0.0176  0.2680  1007.9599  0.150194 -439.121282 -439.113680 -439.112735 -439.153345  29.984 -1772.822112 -1784.049503 -1794.124787 -1649.808385
92315    gdb_92316               OC1CC2COC(=N)C12       2.41558    1.907510    1.249740   3.6277   72.04 -0.2509  0.0106  0.2615  1006.7160  0.149825 -439.095696 -439.088215 -439.087271 -439.127700  29.582 -1756.766666 -1768.069986 -1778.145898 -1633.715916
92316    gdb_92317               OC1CC2COC(=O)C12       2.42567    1.916770    1.255040   4.3870   67.00 -0.2642 -0.0046  0.2597   988.4214  0.137529 -458.995544 -458.988099 -458.987154 -459.027541  28.873 -1706.191323 -1716.628681 -1726.110969 -1589.873745
92317    gdb_92318               OC1CC2NCC(=O)C12       2.38587    1.856500    1.226730   3.3722   70.37 -0.2285 -0.0387  0.1898  1019.3502  0.148706 -439.084718 -439.076806 -439.075862 -439.117393  30.673 -1749.877872 -1760.910736 -1770.986648 -1627.248181
92318    gdb_92319               OC1CC2OCC(=O)C12       2.40184    1.877350    1.235830   1.9128   67.04 -0.2553 -0.0460  0.2093   997.9260  0.135855 -458.964421 -458.956614 -458.955670 -458.997063  29.761 -1686.661361 -1696.871560 -1706.354476 -1570.748526
92319    gdb_92320               OC1CN2CCC(=O)C12       2.18046    2.015050    1.290430   1.3912   70.59 -0.2196 -0.0274  0.1922  1002.6212  0.148272 -439.081257 -439.073286 -439.072342 -439.114212  30.353 -1747.706064 -1758.701904 -1768.777816 -1625.252075
92320    gdb_92321               CC1=C2C(O)CC2CC1       2.22180    1.681320    1.047810   1.1702   87.38 -0.2119  0.0246  0.2366  1193.1913  0.182830 -387.081119 -387.072286 -387.071342 -387.114353  34.076 -2032.556872 -2045.678712 -2057.533613 -1890.785646
92321    gdb_92322               CC1=C2C(O)CC2OC1       2.26917    1.730540    1.078150   1.1491   79.25 -0.2280  0.0050  0.2330  1132.0158  0.159070 -422.998982 -422.990515 -422.989571 -423.031947  32.296 -1844.681932 -1856.255708 -1866.924616 -1715.856845
92322    gdb_92323               CC1CC2CCC(C)=C12       2.19076    1.632090    1.028310   0.2538   94.06 -0.2109  0.0311  0.2419  1254.0888  0.206326 -351.157215 -351.148157 -351.147212 -351.190611  35.287 -2216.641030 -2231.399414 -2244.439678 -2061.856522
92323    gdb_92324               CC1CC2OCC(C)=C12       2.24333    1.692770    1.059920   1.7739   86.66 -0.2187  0.0163  0.2351  1191.3145  0.182271 -387.074042 -387.065185 -387.064241 -387.107347  33.736 -2028.115991 -2041.222771 -2053.077671 -1886.389318
92324    gdb_92325               CC1OC2CCC(C)=C12       2.26365    1.666820    1.074770   1.8207   86.13 -0.2250  0.0145  0.2395  1188.6672  0.182420 -387.075959 -387.067158 -387.066214 -387.109179  33.738 -2029.318925 -2042.460846 -2054.315746 -1887.538914
92325    gdb_92326                CC1CC2CCC(C)C12       1.91945    1.834670    1.175240   0.1779   91.35 -0.2712  0.0710  0.3422  1200.5774  0.231249 -352.368695 -352.359807 -352.358863 -352.401810  35.939 -2349.004013 -2365.646179 -2379.873063 -2180.672214
92326    gdb_92327                CC1CC2CCC(O)C12       1.98216    1.898640    1.212830   1.3805   84.26 -0.2533  0.0661  0.3194  1133.6111  0.207682 -388.294813 -388.286159 -388.285215 -388.327688  34.748 -2166.309160 -2181.320430 -2194.361322 -2010.941697
92327    gdb_92328                CC1CC2COC(C)C12       2.08784    1.825900    1.246100   1.3855   84.65 -0.2450  0.0717  0.3167  1130.8438  0.207494 -388.293122 -388.284505 -388.283561 -388.326322  34.160 -2165.248042 -2180.282531 -2193.323423 -2010.084519
92328    gdb_92329                CC1CC2OCC(C)C12       1.97442    1.873050    1.198280   1.5464   84.03 -0.2393  0.0678  0.3070  1148.7783  0.207269 -388.290764 -388.282052 -388.281108 -388.323959  34.429 -2163.768376 -2178.743251 -2191.784143 -2008.601716
92329    gdb_92330                CC1CC2OCC(O)C12       2.05542    1.925180    1.230760   1.0971   76.98 -0.2427  0.0579  0.3006  1084.4911  0.183644 -424.215110 -424.206616 -424.205672 -424.248137  33.269 -1979.961577 -1993.295516 -2005.150416 -1837.804434
92330    gdb_92331                CC1CCC2CC(O)C12       1.97157    1.872460    1.217510   1.5454   83.98 -0.2471  0.0576  0.3047  1136.7963  0.207478 -388.296631 -388.287905 -388.286961 -388.329789  34.826 -2167.449971 -2182.416061 -2195.456953 -2012.260093
92331    gdb_92332                CC1COC2CC(O)C12       2.04832    1.899460    1.249500   0.4693   76.87 -0.2464  0.0532  0.2996  1083.4544  0.183447 -424.217985 -424.209453 -424.208509 -424.251213  33.309 -1981.765666 -1995.075759 -2006.930659 -1839.734651
92332    gdb_92333                CC1COC2CN(C)C12       2.21385    1.783540    1.145370   1.5680   82.19 -0.2124  0.0802  0.2926  1147.7673  0.195163 -404.334293 -404.325587 -404.324642 -404.367368  33.598 -2042.479044 -2056.568504 -2069.015772 -1893.614457
92333    gdb_92334                CC1OC2CCC(C)C12       2.01562    1.851100    1.225800   1.6305   84.51 -0.2377  0.0746  0.3123  1140.3100  0.207380 -388.299723 -388.291099 -388.290155 -388.332484  34.365 -2169.390229 -2184.420325 -2197.461217 -2013.951230
92334    gdb_92335                CC1OC2CCC(O)C12       2.01690    1.980710    1.265780   2.2552   77.47 -0.2383  0.0638  0.3021  1073.5799  0.183728 -424.225382 -424.216970 -424.216026 -424.257966  33.203 -1986.407350 -1999.792744 -2011.647644 -1843.972220
92335    gdb_92336                CC1OC2COC(C)C12       2.20319    1.831950    1.293490   2.0082   77.76 -0.2437  0.0755  0.3192  1074.1367  0.183454 -424.222526 -424.214205 -424.213260 -424.255113  32.645 -1984.615184 -1998.057682 -2009.911955 -1842.181936
92336    gdb_92337                CC1OCC2CC(O)C12       2.29107    1.816010    1.354360   2.2996   77.36 -0.2446  0.0649  0.3095  1045.9446  0.184351 -424.224123 -424.216073 -424.215129 -424.256344  32.458 -1985.617316 -1999.229869 -2011.084769 -1842.954400
92337    gdb_92338                CN1CC2OCC(O)C12       2.34340    1.778910    1.175980   2.1827   74.50 -0.2261  0.0707  0.2968  1086.3496  0.172338 -440.259633 -440.251483 -440.250539 -440.292317  31.699 -1859.295989 -1871.956611 -1883.218515 -1723.300984
92338    gdb_92339                OC1CC2CCC(O)C12       2.07583    1.921170    1.242900   2.0782   76.62 -0.2445  0.0527  0.2972  1072.8025  0.185097 -424.226539 -424.218497 -424.217553 -424.258908  32.722 -1987.133378 -2000.750951 -2012.605851 -1844.563333
92339    gdb_92340                OC1CC2OCC(O)C12       2.10687    2.010920    1.299600   3.2364   69.60 -0.2377  0.0493  0.2870  1011.3618  0.160576 -460.147216 -460.139208 -460.138264 -460.179764  31.582 -1801.024249 -1812.885424 -1823.554332 -1671.681466
92340    gdb_92341                CC1CC2CC(CO2)O1       2.46842    1.717240    1.636570   0.9550   76.69 -0.2403  0.0796  0.3199   984.3819  0.185608 -424.239301 -424.231767 -424.230823 -424.270858  30.981 -1995.141648 -2009.077995 -2020.932895 -1852.062066
92341    gdb_92342                CC1CC2CCC(C1)O2       2.35796    1.622590    1.561870   1.3237   82.89 -0.2384  0.0711  0.3095  1049.8453  0.209910 -388.319315 -388.311503 -388.310559 -388.351043  32.448 -2181.684386 -2197.224019 -2210.264911 -2025.597169
92342    gdb_92343                CC1CC2CCC(C2)C1       2.64553    1.432840    1.275790   0.1078   90.78 -0.2846  0.0760  0.3606  1171.2762  0.233683 -352.399583 -352.391563 -352.390619 -352.431471  33.859 -2368.386511 -2385.573355 -2399.800239 -2199.284758
92343    gdb_92344                CC1CC2CCC(C2)O1       2.75031    1.503210    1.337280   1.2687   84.15 -0.2365  0.0776  0.3141  1105.2310  0.209465 -388.323348 -388.315562 -388.314618 -388.355071  32.537 -2184.215129 -2199.771078 -2212.811970 -2028.124776
92344    gdb_92345                CC1CC2CCC(O2)O1       2.88912    1.527780    1.360880   2.0477   76.67 -0.2484  0.0793  0.3277  1059.3557  0.185699 -424.255759 -424.248215 -424.247271 -424.287390  30.935 -2005.469191 -2019.399263 -2031.254163 -1862.436044
92345    gdb_92346                CC1CC2COC(C1)O2       2.46222    1.689820    1.627420   1.4754   76.03 -0.2468  0.0765  0.3233   990.1638  0.185879 -424.247665 -424.240120 -424.239176 -424.279221  30.790 -2000.390133 -2014.319578 -2026.174478 -1857.309923
92346    gdb_92347                CC1CC2COC(C2)C1       2.76423    1.463210    1.303510   1.4650   83.89 -0.2377  0.0780  0.3157  1119.1895  0.209594 -388.322638 -388.314835 -388.313891 -388.354430  32.365 -2183.769598 -2199.314879 -2212.355771 -2027.722542
92347    gdb_92348                CC1CC2COC(C2)O1       2.88520    1.540280    1.370060   2.2132   77.00 -0.2478  0.0805  0.3283  1052.4045  0.185652 -424.253394 -424.245870 -424.244926 -424.284992  30.852 -2003.985132 -2017.927754 -2029.782655 -1860.931278
92348    gdb_92349                CC1OC2CCC(C2)O1       2.85752    1.579110    1.407440   1.6399   77.19 -0.2515  0.0790  0.3305  1039.6777  0.185431 -424.251737 -424.244232 -424.243288 -424.283212  31.087 -2002.945350 -2016.899895 -2028.754795 -1859.814312
92349    gdb_92350                CN1CC2COC(C1)O2       2.96927    1.552600    1.396630   1.7212   74.39 -0.2160  0.0823  0.2983  1024.5754  0.173769 -440.283706 -440.276250 -440.275306 -440.315330  29.801 -1874.402013 -1887.498126 -1898.760030 -1737.741848
92350    gdb_92351                OC1CC2CCC(C1)O2       2.38210    1.675440    1.619400   1.0912   75.78 -0.2464  0.0574  0.3038   989.3320  0.186169 -424.247084 -424.239391 -424.238447 -424.278877  31.385 -2000.025550 -2013.862124 -2025.717024 -1857.094060
92351    gdb_92352                OC1CC2CCC(C2)C1       2.68600    1.446640    1.285540   1.4304   83.52 -0.2549  0.0737  0.3286  1115.7459  0.210219 -388.323715 -388.315943 -388.314999 -388.355411  32.682 -2184.445425 -2200.010158 -2213.051051 -2028.338129
92352    gdb_92353                OC1CC2COC(C1)O2       2.47852    1.788380    1.738880   1.1504   68.88 -0.2555  0.0792  0.3347   917.5004  0.162859 -460.178483 -460.171507 -460.170563 -460.209472  29.022 -1820.644572 -1833.153337 -1843.822245 -1690.323503
92353    gdb_92354                OC1CC2COC(C2)C1       2.80706    1.478040    1.314200   0.5092   76.66 -0.2395  0.0777  0.3171  1063.7355  0.186035 -424.246595 -424.239003 -424.238059 -424.278249  31.241 -1999.718698 -2013.618650 -2025.473550 -1856.699985
92354    gdb_92355                CC12CC(CO1)CC2O       2.19084    1.917620    1.551950   2.3178   76.78 -0.2427  0.0759  0.3187   993.9532  0.184674 -424.248824 -424.240998 -424.240053 -424.280518  32.421 -2001.117416 -2014.870531 -2026.724803 -1858.123802
92355    gdb_92356                CC12CCC(CC1O)C2       2.12870    1.813160    1.471360   1.3090   83.82 -0.2571  0.0742  0.3313  1058.1263  0.208336 -388.320635 -388.312269 -388.311325 -388.352853  34.437 -2182.512698 -2197.704690 -2210.745582 -2026.732961
92356    gdb_92357                CC12CCC(CC1O)O2       2.12753    1.894840    1.520860   1.7117   76.57 -0.2483  0.0703  0.3185  1011.1516  0.184270 -424.249473 -424.241277 -424.240333 -424.281701  33.079 -2001.524669 -2015.045606 -2026.900506 -1858.866146
92357    gdb_92358                CC12COC(CC1O)C2       2.16926    1.864150    1.481040   1.0323   76.48 -0.2427  0.0680  0.3106  1013.5923  0.184217 -424.241181 -424.233046 -424.232102 -424.273290  32.972 -1996.321365 -2009.880579 -2021.735479 -1853.588167
92358    gdb_92359                CC12COC(CC1O)O2       2.19823    1.949820    1.543350   2.3599   69.43 -0.2477  0.0660  0.3137   963.4145  0.160212 -460.173989 -460.166042 -460.165098 -460.206004  31.494 -1817.824547 -1829.724000 -1840.392908 -1688.147302
92359    gdb_92360                CC12OCC(CC1O)O2       2.17806    2.011160    1.577600   2.5100   69.85 -0.2472  0.0671  0.3144   956.2229  0.159908 -460.173888 -460.165894 -460.164950 -460.206012  31.576 -1817.761169 -1829.631129 -1840.300037 -1688.152322
92360    gdb_92361                CC1CC2CC1(C)CO2       2.31925    1.801880    1.330870   1.6318   83.79 -0.2349  0.0771  0.3120  1081.2441  0.207783 -388.315024 -388.306720 -388.305776 -388.347133  34.107 -2178.991745 -2194.222643 -2207.263535 -2023.143609
92361    gdb_92362                CC1CC2CC1(O)CO2       2.40555    1.812750    1.354440   1.0328   76.64 -0.2414  0.0633  0.3047  1031.0113  0.184087 -424.240197 -424.232110 -424.231166 -424.272138  33.023 -1995.703896 -2009.293231 -2021.148131 -1852.865277
92362    gdb_92363                CC1CC2CCC1(C)C2       2.06751    1.787150    1.426320   0.0816   90.75 -0.2769  0.0746  0.3515  1114.4926  0.231964 -352.393708 -352.385154 -352.384210 -352.426080  35.556 -2364.699896 -2381.551650 -2395.778534 -2195.901857
92363    gdb_92364                CC1CC2CCC1(C)O2       2.08466    1.855860    1.471080   1.3285   83.41 -0.2466  0.0753  0.3219  1067.4265  0.207823 -388.323522 -388.315104 -388.314159 -388.355942  34.246 -2184.324316 -2199.483678 -2212.523943 -2028.671336
92364    gdb_92365                CC1CC2CCC1(O)C2       2.13176    1.797350    1.451500   1.2989   83.43 -0.2501  0.0707  0.3208  1064.0826  0.208380 -388.320417 -388.312127 -388.311183 -388.352525  34.427 -2182.375901 -2197.615584 -2210.656476 -2026.527138
92365    gdb_92366                CC1CC2COC1(C)C2       2.12897    1.890000    1.494140   1.4578   84.01 -0.2344  0.0776  0.3120  1052.2308  0.207605 -388.320049 -388.311674 -388.310730 -388.352263  34.213 -2182.144977 -2197.331323 -2210.372215 -2026.362730
92366    gdb_92367                CC1CC2COC1(C)O2       2.14505    1.969250    1.539950   1.3966   76.49 -0.2478  0.0801  0.3279  1006.1483  0.183686 -424.252969 -424.244795 -424.243850 -424.285146  32.718 -2003.718441 -2017.253182 -2029.107455 -1861.027914
92367    gdb_92368                CC1CC2OCC1(C)O2       2.14214    1.914450    1.496000   1.9147   76.30 -0.2471  0.0769  0.3240  1018.8884  0.183742 -424.248816 -424.240618 -424.239674 -424.281132  32.679 -2001.112396 -2014.632077 -2026.486977 -1858.509093
92368    gdb_92369                CC1OC2CC1(C)CO2       2.36205    1.889180    1.371900   2.5397   76.60 -0.2457  0.0772  0.3229  1028.4323  0.183910 -424.246862 -424.238827 -424.237882 -424.278780  32.541 -1999.886243 -2013.508209 -2025.362481 -1857.033192
92369    gdb_92370                CC1OC2CC1(O)CO2       2.44740    1.900070    1.395990   2.3702   69.61 -0.2503  0.0563  0.3065   979.2285  0.160104 -460.169942 -460.162093 -460.161149 -460.201745  31.497 -1815.285018 -1827.245967 -1837.914875 -1685.474741
92370    gdb_92371                CC1OC2CCC1(C)C2       2.09503    1.878400    1.480890   1.4880   83.96 -0.2322  0.0769  0.3091  1058.6998  0.207675 -388.319483 -388.311153 -388.310208 -388.351612  34.244 -2181.789807 -2197.004390 -2210.044655 -2025.954222
92371    gdb_92372                CC1OC2CCC1(C)O2       2.10907    1.961850    1.522190   1.7746   76.50 -0.2435  0.0783  0.3218  1013.2641  0.183605 -424.253622 -424.245430 -424.244486 -424.285825  32.816 -2004.128204 -2017.651651 -2029.506551 -1861.453993
92372    gdb_92373                CC1OC2CCC1(O)C2       2.11832    1.908170    1.503570   1.4888   76.63 -0.2362  0.0638  0.3000  1011.0264  0.183997 -424.243571 -424.235440 -424.234496 -424.275569  33.179 -1997.821111 -2011.382836 -2023.237736 -1855.018260
92373    gdb_92374                CC1OC2COC1(C)C2       2.15531    1.981910    1.549820   1.3004   77.23 -0.2365  0.0824  0.3189   998.8202  0.183388 -424.243404 -424.235285 -424.234341 -424.275368  32.842 -1997.716317 -2011.285572 -2023.140472 -1854.892131
92374    gdb_92375                OC1CC2CC1(O)CO2       2.48094    1.854710    1.387640   2.8215   69.58 -0.2410  0.0590  0.3000   973.0801  0.160921 -460.169563 -460.161860 -460.160916 -460.201191  31.497 -1815.047192 -1827.099758 -1837.768666 -1685.127101
92375    gdb_92376                OC1CC2CCC1(O)C2       2.17819    1.828720    1.490040   1.9965   76.30 -0.2489  0.0681  0.3170  1010.4404  0.184986 -424.247091 -424.239056 -424.238112 -424.279020  33.167 -2000.029943 -2013.651908 -2025.506808 -1857.183794
92376    gdb_92377                 CC1CC2CCC12C#C       2.04346    1.627990    1.219860   0.7201   89.18 -0.2409  0.0422  0.2831  1154.4943  0.181805 -349.903824 -349.894864 -349.893919 -349.937308  35.053 -2057.978516 -2071.021291 -2082.875563 -1916.620191
92377    gdb_92378                 CC1CC2CCC12C#N       2.04233    1.640550    1.229440   4.2440   83.36 -0.2797  0.0219  0.3016  1127.9839  0.171863 -366.012600 -366.004046 -366.003102 -366.045957  32.751 -1977.632264 -1990.040627 -2001.302531 -1842.571619
92378    gdb_92379                 CC1CC2CNC12C#N       2.12986    1.661440    1.253190   3.4169   80.33 -0.2436  0.0105  0.2541  1094.2777  0.160497 -382.052328 -382.043960 -382.043015 -382.085168  32.099 -1853.957770 -1865.593670 -1876.261950 -1724.950077
92379    gdb_92380                 CC1CC2COC12C#C       2.21070    1.624000    1.281870   1.7906   82.10 -0.2452  0.0202  0.2654  1093.0658  0.158054 -385.826116 -385.817508 -385.816564 -385.859172  33.187 -1872.882814 -1884.368739 -1895.037647 -1744.370854
92380    gdb_92381                 CC1CC2COC12C#N       2.20529    1.638800    1.288920   4.5307   76.37 -0.2708 -0.0012  0.2696  1068.0642  0.147802 -401.931877 -401.923616 -401.922672 -401.964773  31.114 -1790.644622 -1801.459112 -1811.535024 -1668.409634
92381    gdb_92382                 CC1CC2NCC12C#N       2.23854    1.539420    1.296030   3.3967   80.01 -0.2406  0.0174  0.2581  1088.0609  0.160548 -382.050510 -382.042140 -382.041196 -382.083488  32.054 -1852.816959 -1864.451603 -1875.120511 -1723.895862
92382    gdb_92383                 CC1CC2OCC12C#C       2.17442    1.582750    1.252650   1.4866   81.82 -0.2464  0.0303  0.2767  1106.7608  0.158145 -385.824913 -385.816275 -385.815331 -385.858252  33.194 -1872.127921 -1883.595020 -1894.263928 -1743.793545
92383    gdb_92384                 CC1CC2OCC12C#N       2.17327    1.595870    1.262070   3.3280   76.23 -0.2655  0.0085  0.2740  1080.1546  0.147925 -401.931907 -401.923617 -401.922673 -401.965122  31.062 -1790.663447 -1801.459740 -1811.535652 -1668.628635
92384    gdb_92385                 CC1CN2CCC12C#N       2.11844    1.653310    1.265300   4.7613   79.46 -0.2353  0.0047  0.2400  1094.1351  0.160086 -382.042977 -382.034572 -382.033628 -382.076182  31.849 -1848.089934 -1859.702615 -1870.371523 -1719.311282
92385    gdb_92386                 CC1NC2CNC12C#C       2.20360    1.632450    1.260640   1.8079   82.85 -0.2209  0.0269  0.2478  1095.2425  0.159051 -381.985508 -381.976869 -381.975925 -382.018401  33.743 -1812.027619 -1823.493463 -1834.162371 -1683.053184
92386    gdb_92387                 CC1NC2CNC12C#N       2.20052    1.647270    1.268800   2.7847   77.24 -0.2399  0.0054  0.2453  1069.4799  0.148931 -398.091761 -398.083521 -398.082577 -398.124419  31.583 -1730.098161 -1740.925202 -1751.001114 -1607.353636
92387    gdb_92388                 CC1NC2COC12C#C       2.27276    1.624660    1.289220   2.3328   78.87 -0.2297  0.0158  0.2455  1069.4871  0.146488 -401.866338 -401.857841 -401.856897 -401.899232  32.678 -1749.518310 -1760.184708 -1770.260620 -1627.282067
92388    gdb_92389                 CC1NC2COC12C#N       2.26723    1.639430    1.296540   3.9803   73.27 -0.2492 -0.0063  0.2430  1044.4430  0.136194 -417.971371 -417.963218 -417.962274 -418.004102  30.623 -1666.823291 -1676.816372 -1686.299288 -1550.862138
92389    gdb_92390                 CC1OC2CCC12C#C       2.21867    1.586230    1.248640   1.1731   82.03 -0.2433  0.0320  0.2753  1105.7434  0.157779 -385.830330 -385.821614 -385.820669 -385.863699  33.462 -1875.527137 -1886.945291 -1897.613571 -1747.211587
92390    gdb_92391                 CC1OC2CCC12C#N       2.21511    1.601230    1.256470   3.2131   76.46 -0.2632  0.0103  0.2735  1079.4250  0.147640 -401.937395 -401.929061 -401.928117 -401.970558  31.280 -1794.107217 -1804.875899 -1814.951811 -1672.039774
92391    gdb_92392                 CC1OC2CNC12C#C       2.29999    1.605670    1.272960   1.9488   78.95 -0.2308  0.0197  0.2506  1073.6680  0.146476 -401.869455 -401.860946 -401.860002 -401.902336  32.722 -1751.474255 -1762.133123 -1772.209035 -1629.229855
92392    gdb_92393                 CC1OC2CNC12C#N       2.29692    1.619560    1.280790   2.3043   73.43 -0.2529 -0.0025  0.2504  1048.0276  0.136251 -417.974497 -417.966370 -417.965426 -418.007155  30.628 -1668.784884 -1678.794280 -1688.277196 -1552.777923
92393    gdb_92394                 CC1OC2COC12C#C       2.37088    1.601650    1.301520   1.0294   75.11 -0.2482  0.0080  0.2561  1047.9203  0.133862 -421.750118 -421.741761 -421.740817 -421.782949  31.671 -1688.860152 -1698.725849 -1708.208765 -1573.321940
92394    gdb_92395                 CC1OC2COC12C#N       2.36688    1.615180    1.308010   3.0011   69.59 -0.2715 -0.0150  0.2565  1023.0985  0.123541 -437.853767 -437.845756 -437.844812 -437.886425  29.639 -1605.296661 -1614.490296 -1623.380216 -1496.027264
92395    gdb_92396                 CN1CC2CCC12C#N       2.20869    1.743410    1.252860   3.5492   80.76 -0.2272  0.0125  0.2397  1076.3764  0.159737 -382.045300 -382.036814 -382.035870 -382.078271  32.047 -1849.547637 -1861.109490 -1871.778398 -1720.622148
92396    gdb_92397                 CN1CC2NCC12C#N       2.23724    1.768520    1.240120   2.6820   77.46 -0.2268  0.0063  0.2330  1056.6208  0.148296 -398.081271 -398.072903 -398.071959 -398.114121  31.431 -1723.515592 -1734.262311 -1744.338223 -1600.891548
92397    gdb_92398                 CN1CC2OCC12C#C       2.26166    1.762370    1.222230   1.8778   79.04 -0.2159  0.0191  0.2350  1065.1482  0.146027 -401.856740 -401.848197 -401.847253 -401.889673  32.425 -1743.495478 -1754.133011 -1764.208923 -1621.283708
92398    gdb_92399                 CN1CC2OCC12C#N       2.27187    1.775160    1.232490   2.3820   73.59 -0.2361 -0.0027  0.2334  1039.3185  0.135740 -417.961796 -417.953580 -417.952636 -417.994593  30.394 -1660.814893 -1670.768440 -1680.251356 -1544.895155
92399    gdb_92400                 NC1CC2CNC12C#N       2.18052    1.650570    1.265800   2.8467   77.27 -0.2366  0.0074  0.2440  1065.1890  0.150020 -398.099779 -398.091674 -398.090730 -398.132356  31.383 -1735.129528 -1746.041282 -1756.117194 -1612.334175
92400    gdb_92401                 NC1CC2COC12C#N       2.24788    1.641200    1.295560   3.6309   73.38 -0.2462 -0.0047  0.2416  1040.4222  0.137303 -417.978318 -417.970304 -417.969360 -418.010915  30.476 -1671.182596 -1681.262901 -1690.745817 -1555.137357
92401    gdb_92402                 NC1CN2CCC12C#N       2.15725    1.652690    1.282180   5.5247   76.09 -0.2351  0.0069  0.2420  1065.0207  0.149073 -398.086896 -398.078489 -398.077545 -398.120129  31.628 -1727.045330 -1737.767576 -1747.843488 -1604.661622
92402    gdb_92403                 OC1CC2CCC12C#C       2.09869    1.630160    1.231640   1.8630   81.97 -0.2408  0.0380  0.2788  1105.5353  0.158372 -385.829361 -385.820711 -385.819766 -385.862478  33.772 -1874.919081 -1886.378650 -1897.046931 -1746.445398
92403    gdb_92404                 OC1CC2CCC12C#N       2.09988    1.641330    1.242030   5.0101   76.24 -0.2734  0.0175  0.2909  1079.0254  0.148377 -401.937327 -401.929093 -401.928149 -401.970255  31.482 -1794.064546 -1804.895979 -1814.971891 -1671.849638
92404    gdb_92405                 OC1CC2CNC12C#N       2.24794    1.632520    1.299370   4.0757   73.19 -0.2604  0.0013  0.2617  1035.4015  0.137565 -417.980686 -417.972891 -417.971947 -418.013048  30.128 -1672.668538 -1682.886267 -1692.369183 -1556.475834
92405    gdb_92406                 OC1CC2COC12C#C       2.23646    1.659640    1.282760   3.0128   75.27 -0.2460  0.0184  0.2644  1049.2655  0.134049 -421.745209 -421.736631 -421.735687 -421.778493  32.202 -1685.779711 -1695.506728 -1704.989644 -1570.525760
92406    gdb_92407                 OC1CC2COC12C#N       2.29267    1.621590    1.303550   3.4084   69.58 -0.2619 -0.0086  0.2532  1022.1631  0.124026 -437.853259 -437.845120 -437.844175 -437.887023  29.882 -1604.977887 -1614.091200 -1622.980492 -1496.402515
92407    gdb_92408                 OC1CC2NCC12C#N       2.45891    1.508990    1.340630   4.3380   73.25 -0.2564  0.0131  0.2695  1025.8341  0.137634 -417.977085 -417.969325 -417.968381 -418.009287  30.179 -1670.408878 -1680.648570 -1690.131486 -1554.115772
92408    gdb_92409                 OC1CC2OCC12C#C       2.40935    1.519130    1.312050   0.9835   74.80 -0.2489  0.0272  0.2761  1043.6553  0.134874 -421.750139 -421.741927 -421.740983 -421.783044  31.693 -1688.873330 -1698.830015 -1708.312931 -1573.381554
92409    gdb_92410                 OC1CC2OCC12C#N       2.39148    1.536410    1.317930   3.3503   69.32 -0.2737  0.0050  0.2787  1018.4870  0.124722 -437.856198 -437.848367 -437.847423 -437.888874  29.525 -1606.822136 -1616.128722 -1625.018642 -1497.564034
92410    gdb_92411                 OC1CN2CCC12C#C       2.21161    1.637060    1.291340   1.7805   78.36 -0.2176  0.0231  0.2408  1063.7697  0.146516 -401.860388 -401.851748 -401.850804 -401.893740  32.902 -1745.784631 -1756.361295 -1766.437207 -1623.835787
92411    gdb_92412                 OC1CN2CCC12C#N       2.22357    1.636780    1.289970   3.7137   72.73 -0.2391 -0.0003  0.2388  1041.0215  0.136725 -417.968676 -417.960637 -417.959692 -418.001463  30.466 -1665.132155 -1675.196771 -1684.679060 -1549.206142
92412    gdb_92413                 CC1CC2CCC12C=O       2.15417    1.547680    1.203110   2.8483   83.24 -0.2429 -0.0238  0.2191  1151.7558  0.182094 -387.082416 -387.073578 -387.072634 -387.116170  33.591 -2033.370751 -2046.489454 -2058.344354 -1891.925830
92413    gdb_92414                 CC1CC2COC12C=O       2.07274    1.672100    1.318750   2.5982   75.82 -0.2437 -0.0386  0.2051  1077.0843  0.158003 -423.005541 -422.996906 -422.995962 -423.039053  32.048 -1848.797764 -1860.266118 -1870.935026 -1720.315924
92414    gdb_92415                 CC1CC2OCC12C=O       2.23440    1.542750    1.220580   3.1007   75.98 -0.2513 -0.0358  0.2155  1108.7070  0.158226 -423.002109 -422.993536 -422.992591 -423.035722  31.900 -1846.644153 -1858.151413 -1868.819693 -1718.225691
92415    gdb_92416                 CC1CN2CCC12C=O       2.16845    1.591650    1.240400   2.9554   78.91 -0.2233 -0.0313  0.1920  1116.8933  0.170442 -403.114604 -403.105891 -403.104947 -403.148416  32.667 -1904.964839 -1917.272801 -1928.534705 -1769.933688
92416    gdb_92417                 CC1NC2COC12C=O       2.12360    1.683490    1.328000   2.0066   73.02 -0.2357 -0.0428  0.1929  1052.0121  0.146563 -439.046159 -439.037688 -439.036744 -439.079358  31.489 -1725.681753 -1736.363839 -1746.439751 -1603.380876
92417    gdb_92418                 CC1OC2CCC12C=O       2.32964    1.504380    1.232090   1.3623   76.24 -0.2522 -0.0345  0.2177  1104.1359  0.158122 -423.008129 -422.999585 -422.998641 -423.041526  32.017 -1850.421757 -1861.947215 -1872.616123 -1721.867753
92418    gdb_92419                 CC1OC2CNC12C=O       2.43019    1.535910    1.263180   1.0174   73.18 -0.2379 -0.0446  0.1933  1067.1648  0.146886 -439.048832 -439.040507 -439.039562 -439.081774  31.219 -1727.359085 -1738.132787 -1748.208071 -1604.896938
92419    gdb_92420                 CC1OC2COC12C=O       2.21203    1.663290    1.338970   1.8160   69.04 -0.2545 -0.0500  0.2046  1030.4179  0.133966 -458.928512 -458.920189 -458.919245 -458.961630  30.500 -1664.128140 -1674.014544 -1683.497460 -1548.513999
92420    gdb_92421                 CN1CC2CCC12C=O       2.03503    1.790410    1.200490   2.5821   80.71 -0.2116 -0.0322  0.1794  1113.8821  0.169904 -403.113376 -403.104535 -403.103591 -403.146992  32.970 -1904.194258 -1916.421899 -1927.683803 -1769.040115
92421    gdb_92422                 CN1CC2OCC12C=O       2.08774    1.833310    1.186590   2.8873   73.56 -0.2221 -0.0454  0.1766  1075.2492  0.146106 -439.030750 -439.022229 -439.021285 -439.064130  31.244 -1716.012467 -1726.663177 -1736.739089 -1593.825169
92422    gdb_92423                 OC1CC2CCC12C=O       2.19102    1.571480    1.205340   3.0076   75.98 -0.2461 -0.0284  0.2177  1102.7264  0.158522 -423.007902 -422.999331 -422.998387 -423.041315  32.404 -1850.279312 -1861.787828 -1872.456736 -1721.735349
92423    gdb_92424                 OC1CC2COC12C=O       2.16701    1.658010    1.358370   3.4920   68.53 -0.2494 -0.0450  0.2044  1021.8557  0.134872 -458.931254 -458.923086 -458.922142 -458.964419  30.387 -1665.848770 -1675.832438 -1685.315354 -1550.264122
92424    gdb_92425                 OC1CC2OCC12C=O       2.28406    1.551630    1.229170   2.4792   68.83 -0.2563 -0.0400  0.2163  1060.6063  0.134603 -458.926529 -458.918167 -458.917223 -458.960152  30.705 -1662.883790 -1672.745721 -1682.228637 -1547.586541
92425    gdb_92426                 OC1CN2CCC12C=O       2.15410    1.677740    1.293360   1.6561   71.73 -0.2267 -0.0336  0.1931  1050.5550  0.147016 -439.039998 -439.031567 -439.030622 -439.073511  31.370 -1721.815670 -1732.522856 -1742.598141 -1599.711831
92426    gdb_92427                 CC1CC2CCC1C2=O       2.46344    1.540110    1.428440   2.8493   80.83 -0.2273 -0.0047  0.2225  1062.2787  0.185486 -387.131806 -387.123912 -387.122968 -387.164088  31.561 -2064.363420 -2078.074492 -2089.929392 -1921.994806
92427    gdb_92428                 CC1CC2COC1C2=O       2.59034    1.583760    1.469590   2.5249   74.22 -0.2284 -0.0211  0.2072  1008.4356  0.160964 -423.048571 -423.040844 -423.039900 -423.080696  30.222 -1875.799476 -1887.837609 -1898.506517 -1746.447281
92428    gdb_92429                 CC1CC2OCC1C2=O       2.53846    1.580610    1.451540   2.6983   74.20 -0.2275 -0.0203  0.2072  1015.6898  0.161032 -423.046604 -423.038897 -423.037952 -423.078760  30.232 -1874.565166 -1886.615849 -1897.284129 -1745.232423
92429    gdb_92430                 CC1NC2COC1C2=O       2.64401    1.618590    1.495340   1.8212   71.21 -0.2176 -0.0230  0.1946   978.7030  0.149469 -439.085792 -439.078181 -439.077237 -439.117764  29.736 -1750.551817 -1761.773561 -1771.849473 -1627.480987
92430    gdb_92431                 CC1OC2CCC1C2=O       2.59905    1.585740    1.472470   2.6373   74.34 -0.2279 -0.0201  0.2078  1007.7266  0.160862 -423.051491 -423.043772 -423.042828 -423.083582  30.383 -1877.631802 -1889.674955 -1900.343863 -1748.258272
92431    gdb_92432                 CC1OC2CNC1C2=O       2.69921    1.596860    1.499090   1.8354   71.16 -0.2163 -0.0231  0.1932   978.6919  0.149382 -439.087436 -439.079782 -439.078838 -439.119458  29.838 -1751.583442 -1762.778203 -1772.854115 -1628.543987
92432    gdb_92433                 CC1OC2COC1C2=O       2.73286    1.626360    1.512810   1.6072   67.70 -0.2332 -0.0336  0.1997   956.4911  0.136489 -458.965270 -458.957768 -458.956824 -458.997148  28.961 -1687.194116 -1697.595705 -1707.078621 -1570.801864
92433    gdb_92434                 CC1OC2OCC1C2=O       2.69812    1.628920    1.499300   2.8371   67.27 -0.2356 -0.0284  0.2073   960.7968  0.137039 -458.974014 -458.966603 -458.965659 -459.005898  28.693 -1692.681055 -1703.139747 -1712.622663 -1576.292568
92434    gdb_92435                 CN1CC2NCC1C2=O       2.58230    1.605000    1.472890   2.2356   75.21 -0.2049 -0.0117  0.1931  1004.2660  0.161812 -419.197575 -419.189785 -419.188841 -419.229748  30.331 -1808.425717 -1820.423689 -1831.092597 -1678.743452
92435    gdb_92436                 CN1CC2OCC1C2=O       2.58320    1.636690    1.486050   2.8042   71.71 -0.2156 -0.0225  0.1931   982.9301  0.148822 -439.075356 -439.067683 -439.066738 -439.107452  29.542 -1744.003133 -1755.185971 -1765.261256 -1621.010114
92436    gdb_92437                 OC1CC2CCC1C2=O       2.54022    1.564540    1.466840   2.9088   73.79 -0.2326 -0.0094  0.2232  1002.2115  0.161806 -423.057510 -423.049821 -423.048877 -423.089662  30.411 -1881.408779 -1893.470757 -1904.139665 -1752.073526
92437    gdb_92438                 OC1CC2CNC1C2=O       2.62928    1.590790    1.496990   2.1566   70.36 -0.2251 -0.0221  0.2030   968.7879  0.150923 -439.098089 -439.090848 -439.089904 -439.129732  29.128 -1758.268295 -1769.722217 -1779.798129 -1634.991015
92438    gdb_92439                 OC1CC2COC1C2=O       2.64309    1.603280    1.498770   3.2801   67.26 -0.2303 -0.0262  0.2041   955.9994  0.137199 -458.968272 -458.960739 -458.959795 -459.000367  29.054 -1689.077898 -1699.460034 -1708.942950 -1572.821816
92439    gdb_92440                 OC1CC2NCC1C2=O       2.61353    1.577470    1.484410   1.9738   70.27 -0.2183 -0.0188  0.1995   974.5600  0.150466 -439.092908 -439.085349 -439.084404 -439.125211  29.752 -1755.017171 -1766.271545 -1776.346830 -1632.154047
92440    gdb_92441                 OC1CC2OCC1C2=O       2.61601    1.605810    1.488010   2.8355   67.14 -0.2310 -0.0255  0.2055   957.2968  0.137313 -458.971648 -458.964160 -458.963216 -459.003573  29.106 -1691.196368 -1701.606743 -1711.089659 -1574.833609
92441    gdb_92442                CC1C2CC(O)C1CO2       2.32651    1.710370    1.437180   1.2423   76.91 -0.2379  0.0751  0.3129  1029.8608  0.184699 -424.236260 -424.228232 -424.227288 -424.268206  32.505 -1993.233393 -2006.859751 -2018.714651 -1850.397912
92442    gdb_92443                CC1C2CCC1C(O)C2       2.40009    1.532620    1.359410   1.2611   83.76 -0.2562  0.0788  0.3350  1107.7256  0.208610 -388.317091 -388.308758 -388.307814 -388.349371  34.052 -2180.288806 -2195.501506 -2208.542398 -2024.547974
92443    gdb_92444                CC1C2COC1C(O)C2       2.50151    1.561730    1.386630   2.1159   76.90 -0.2400  0.0762  0.3162  1060.1963  0.184501 -424.238408 -424.230256 -424.229311 -424.270625  32.584 -1994.581282 -2008.129829 -2019.984101 -1851.915856
92444    gdb_92445                  CC1CC2CCC1C2C       2.14110    1.656430    1.371480   0.1508   90.72 -0.2793  0.0761  0.3554  1144.9293  0.232646 -352.389003 -352.380521 -352.379577 -352.421359  35.052 -2361.747466 -2378.644401 -2392.871285 -2192.939387
92445    gdb_92446                  CC1CC2CCC1C2O       2.15666    1.687540    1.389730   1.5183   83.11 -0.2475  0.0635  0.3110  1093.0634  0.208789 -388.314832 -388.306470 -388.305526 -388.347198  34.096 -2178.871263 -2194.065766 -2207.106658 -2023.184397
92446    gdb_92447                  CC1CC2COC1C2C       2.26728    1.688370    1.410020   1.6330   83.85 -0.2343  0.0798  0.3141  1089.6203  0.208469 -388.311983 -388.303708 -388.302764 -388.344195  33.579 -2177.083490 -2192.332586 -2205.373478 -2021.299988
92447    gdb_92448                  CC1CC2COC1C2O       2.28020    1.743860    1.440650   1.0026   76.65 -0.2350  0.0661  0.3011  1033.3878  0.184756 -424.237277 -424.229232 -424.228287 -424.269326  32.427 -1993.871569 -2007.487260 -2019.341532 -1851.100722
92448    gdb_92449                  CC1CC2OCC1C2C       2.21167    1.693980    1.392770   1.6971   83.83 -0.2328  0.0797  0.3125  1096.8632  0.208459 -388.309816 -388.301549 -388.300605 -388.342054  33.617 -2175.723678 -2190.977794 -2204.018686 -2019.956491
92449    gdb_92450                  CC1CC2OCC1C2O       2.21190    1.759230    1.425170   0.9951   76.66 -0.2344  0.0668  0.3012  1040.1786  0.184735 -424.235313 -424.227266 -424.226322 -424.267384  32.498 -1992.639142 -2006.253577 -2018.108477 -1849.882099
92450    gdb_92451                  CC1OC2CCC1C2C       2.24166    1.722820    1.422460   1.4465   84.05 -0.2331  0.0809  0.3140  1086.0078  0.208193 -388.315815 -388.307505 -388.306560 -388.348060  33.800 -2179.488104 -2194.715238 -2207.755502 -2023.725310
92451    gdb_92452                  CC1OC2CCC1C2O       2.26552    1.770720    1.454970   1.4847   76.39 -0.2413  0.0766  0.3179  1028.4138  0.185027 -424.242424 -424.234544 -424.233600 -424.274267  32.308 -1997.101358 -2010.820588 -2022.675488 -1854.201244
92452    gdb_92453                  CC1OC2COC1C2C       2.37157    1.754260    1.460680   1.3203   77.15 -0.2392  0.0888  0.3280  1032.7048  0.183949 -424.236360 -424.228248 -424.227304 -424.268493  32.324 -1993.296144 -2006.869791 -2018.724691 -1850.578007
92453    gdb_92454                  CC1OC2COC1C2O       2.39281    1.805700    1.492740   0.6266   69.57 -0.2426  0.0795  0.3221   976.0712  0.160766 -460.161313 -460.153652 -460.152708 -460.192995  30.815 -1809.870243 -1821.949164 -1832.618072 -1679.984038
92454    gdb_92455                  CC1OC2OCC1C2C       2.32747    1.765070    1.447870   2.3981   76.72 -0.2448  0.0852  0.3300  1037.4168  0.184379 -424.242081 -424.234048 -424.233104 -424.274207  32.108 -1996.886123 -2010.509343 -2022.364243 -1854.163593
92455    gdb_92456                  CC1OC2OCC1C2O       2.35676    1.817540    1.485210   1.7011   69.20 -0.2500  0.0775  0.3276   978.8378  0.161161 -460.167667 -460.160089 -460.159145 -460.199349  30.596 -1813.857435 -1825.988439 -1836.657347 -1683.971230
92456    gdb_92457                  CN1CC2OCC1C2O       2.18665    1.890940    1.466090   2.1022   73.72 -0.2190  0.0789  0.2979  1000.0940  0.173376 -440.271494 -440.263817 -440.262872 -440.303205  31.074 -1866.738874 -1879.696307 -1890.957583 -1730.133302
92457    gdb_92458                  OC1CC2CCC1C2O       2.21243    1.743930    1.436220   1.8481   76.34 -0.2516  0.0710  0.3226  1029.2628  0.185358 -424.242134 -424.234082 -424.233138 -424.274182  32.784 -1996.919381 -2010.530678 -2022.385578 -1854.147905
92458    gdb_92459                  OC1CC2COC1C2O       2.31434    1.773720    1.467200   1.9225   69.64 -0.2345  0.0621  0.2966   981.3886  0.161150 -460.157685 -460.149870 -460.148925 -460.189603  31.221 -1807.593640 -1819.575925 -1830.244205 -1677.855527
92459    gdb_92460                  OC1CC2OCC1C2O       2.27743    1.788980    1.458070   1.9545   69.49 -0.2345  0.0642  0.2987   982.3868  0.161247 -460.160907 -460.153113 -460.152169 -460.192724  31.300 -1809.615474 -1821.610936 -1832.279844 -1679.813983
92460    gdb_92461                 CC1CC2CCC1C=C2       2.45757    1.610870    1.589570   0.1132   87.99 -0.2352  0.0283  0.2635  1045.4163  0.210091 -351.185957 -351.178233 -351.177289 -351.217665  32.451 -2234.676893 -2250.272374 -2263.313266 -2078.833151
92461    gdb_92462                 CC1CC2COC1C=C2       2.58713    1.666290    1.644700   1.4960   81.26 -0.2347  0.0148  0.2494   989.5675  0.185753 -387.106267 -387.098764 -387.097820 -387.137756  31.032 -2048.337468 -2062.293896 -2074.148796 -1905.471239
92462    gdb_92463                 CC1CC2OCC1C=C2       2.56512    1.650620    1.625390   1.5474   81.23 -0.2329  0.0148  0.2477   995.9543  0.185771 -387.104532 -387.097029 -387.096085 -387.136063  31.054 -2047.248740 -2061.205168 -2073.060068 -1904.408866
92463    gdb_92464                 CC1OC2CCC1C=C2       2.52943    1.685810    1.670800   1.3667   81.41 -0.2321  0.0158  0.2479   986.7979  0.185643 -387.109044 -387.101525 -387.100580 -387.140541  31.195 -2050.080061 -2064.026448 -2075.880721 -1907.218852
92464    gdb_92465                 CC1OC2COC1C=C2       2.65792    1.745350    1.725530   1.1029   74.71 -0.2417  0.0007  0.2423   932.7886  0.161269 -423.026401 -423.019112 -423.018168 -423.057683  29.757 -1861.887601 -1874.200583 -1884.869491 -1732.006416
92465    gdb_92466                 CC1OC2OCC1C=C2       2.64681    1.732820    1.709960   2.1278   74.26 -0.2367  0.0062  0.2429   937.4188  0.161634 -423.032439 -423.025220 -423.024276 -423.063719  29.580 -1865.676501 -1878.033408 -1888.702316 -1735.794060
92466    gdb_92467                 CN1CC2OCC1C=C2       2.65660    1.692670    1.681020   1.7376   78.67 -0.2059  0.0079  0.2138   959.8751  0.173758 -403.135895 -403.128491 -403.127547 -403.167331  30.245 -1918.325133 -1931.454504 -1942.716408 -1781.803020
92467    gdb_92468                 OC1CC2CCC1C=C2       2.49525    1.653970    1.633910   1.3024   80.81 -0.2386  0.0231  0.2617   987.1831  0.186609 -387.112457 -387.104962 -387.104018 -387.143989  31.245 -2052.221749 -2066.183197 -2078.038097 -1909.382503
92468    gdb_92469                 OC1CC2COC1C=C2       2.62798    1.714410    1.694630   2.2694   73.85 -0.2430  0.0038  0.2468   930.0943  0.162722 -423.033788 -423.026775 -423.025831 -423.064839  29.384 -1866.523010 -1879.009185 -1889.678093 -1736.496871
92469    gdb_92470                 OC1CC2OCC1C=C2       2.59244    1.687580    1.663090   1.0461   73.78 -0.2399  0.0064  0.2462   940.6144  0.162258 -423.030122 -423.022857 -423.021913 -423.061549  29.849 -1864.222562 -1876.550604 -1887.219512 -1734.432366
92470    gdb_92471                  CC1CC2CCC1CC2       2.33103    1.532460    1.508510   0.0763   90.07 -0.2738  0.0690  0.3429  1112.8227  0.233939 -352.396656 -352.388495 -352.387551 -352.429031  33.843 -2366.549792 -2383.648157 -2397.875041 -2197.753636
92471    gdb_92472                  CC1CC2CCC1CO2       2.42657    1.564670    1.545280   1.4720   83.29 -0.2323  0.0707  0.3030  1060.4136  0.209739 -388.317567 -388.309594 -388.308650 -388.350024  32.412 -2180.587500 -2196.026104 -2209.066996 -2024.957738
92472    gdb_92473                  CC1CC2CCC1OC2       2.39886    1.579630    1.558830   1.4639   83.30 -0.2315  0.0703  0.3018  1058.8589  0.209701 -388.318014 -388.310010 -388.309066 -388.350525  32.446 -2180.867996 -2196.287148 -2209.328040 -2025.272120
92473    gdb_92474                  CC1CC2COC1CO2       2.54816    1.625110    1.591170   1.0201   76.66 -0.2397  0.0762  0.3160  1004.1881  0.185462 -424.238351 -424.230622 -424.229678 -424.270405  30.987 -1994.545514 -2008.359497 -2020.214397 -1851.777804
92474    gdb_92475                  CC1CC2COC1OC2       2.51962    1.641280    1.613820   2.2082   76.37 -0.2443  0.0739  0.3182  1001.3728  0.185772 -424.245705 -424.237995 -424.237051 -424.277897  30.800 -1999.160215 -2012.986121 -2024.841021 -1856.479101
92475    gdb_92476                  CC1CC2OCC1CO2       2.55233    1.589030    1.580330   2.2833   76.34 -0.2455  0.0733  0.3188  1011.6917  0.185769 -424.244137 -424.236434 -424.235490 -424.276396  30.803 -1998.176281 -2012.006580 -2023.861480 -1855.537210
92476    gdb_92477                  CC1NC2COC1OC2       2.55556    1.683230    1.656300   2.0862   73.25 -0.2229  0.0659  0.2889   969.9750  0.174234 -440.285008 -440.277397 -440.276452 -440.317007  30.355 -1875.219030 -1888.217879 -1899.479156 -1738.794181
92477    gdb_92478                  CC1OC2CCC1CC2       2.38080    1.611150    1.592540   1.3639   83.48 -0.2315  0.0714  0.3029  1050.5557  0.209612 -388.322265 -388.314279 -388.313335 -388.354610  32.558 -2183.535537 -2198.965984 -2212.006876 -2027.835494
92478    gdb_92479                  CC1OC2CCC1CO2       2.49453    1.645700    1.626690   2.1735   76.45 -0.2430  0.0735  0.3165   999.4942  0.185662 -424.248638 -424.240932 -424.239988 -424.280811  30.936 -2001.000699 -2014.829115 -2026.684015 -1858.307663
92479    gdb_92480                  CC1OC2CCC1OC2       2.45585    1.653680    1.637670   1.0307   76.74 -0.2369  0.0764  0.3133  1000.0069  0.185398 -424.241749 -424.234000 -424.233056 -424.273789  31.159 -1996.677790 -2010.479223 -2022.334123 -1853.901294
92480    gdb_92481                  CC1OC2CNC1CO2       2.56017    1.686420    1.658670   2.0277   73.26 -0.2217  0.0671  0.2888   967.4318  0.174223 -440.286561 -440.278962 -440.278017 -440.318494  30.372 -1876.193552 -1889.199931 -1900.461207 -1739.727287
92481    gdb_92482                  CC1OC2COC1CO2       2.61904    1.710440    1.668220   1.0140   69.83 -0.2513  0.0801  0.3314   945.4936  0.161414 -460.167212 -460.159755 -460.158811 -460.199003  29.475 -1813.571919 -1825.778851 -1836.447759 -1683.754112
92482    gdb_92483                  CC1OC2COC1OC2       2.57590    1.719630    1.693770   1.0248   69.84 -0.2501  0.0826  0.3327   944.0070  0.161406 -460.167377 -460.159904 -460.158960 -460.199206  29.503 -1813.675458 -1825.872350 -1836.541258 -1683.881496
92483    gdb_92484                  CN1CC2OCC1CO2       2.62472    1.642460    1.635520   2.1250   73.67 -0.2106  0.0745  0.2851   973.9552  0.173794 -440.275172 -440.267577 -440.266633 -440.307158  30.019 -1869.046852 -1882.055741 -1893.317645 -1732.613845
92484    gdb_92485                  OC1CC2CCC1CC2       2.36376    1.569550    1.546030   1.3378   82.98 -0.2554  0.0709  0.3262  1054.1026  0.210377 -388.323130 -388.315159 -388.314215 -388.355552  32.670 -2184.078332 -2199.518191 -2212.559083 -2028.426608
92485    gdb_92486                  OC1CC2CCC1CO2       2.46091    1.608230    1.591550   1.3025   76.30 -0.2354  0.0734  0.3088   999.8684  0.186060 -424.243984 -424.236186 -424.235242 -424.276624  31.286 -1998.080272 -2011.850957 -2023.705857 -1855.680282
92486    gdb_92487                  OC1CC2CCC1OC2       2.42728    1.626180    1.610860   2.0999   76.27 -0.2361  0.0709  0.3070   997.9715  0.186070 -424.243358 -424.235543 -424.234599 -424.275816  31.323 -1997.687452 -2011.447469 -2023.302369 -1855.173255
92487    gdb_92488                  OC1CC2COC1CO2       2.59023    1.669780    1.636200   0.8640   69.31 -0.2483  0.0724  0.3207   944.0345  0.162317 -460.164980 -460.157691 -460.156747 -460.196624  29.432 -1812.171318 -1824.483673 -1835.152581 -1682.261268
92488    gdb_92489                  OC1CC2COC1OC2       2.55460    1.688710    1.664270   2.6105   69.00 -0.2457  0.0692  0.3149   941.0308  0.162595 -460.171764 -460.164483 -460.163539 -460.203534  29.288 -1816.428339 -1828.745714 -1839.414622 -1686.597355
92489    gdb_92490                  OC1CC2OCC1CO2       2.58921    1.631930    1.623650   2.1775   69.32 -0.2486  0.0719  0.3206   952.7230  0.162219 -460.169896 -460.162447 -460.161503 -460.201848  29.619 -1815.256153 -1827.468105 -1838.137013 -1685.539375
92490    gdb_92491                CC12CC(O)CC1CO2       2.79466    1.331900    1.119870   2.8522   77.43 -0.2415  0.0664  0.3079  1172.7867  0.182862 -424.224510 -424.215849 -424.214905 -424.257751  33.793 -1985.860162 -1999.089307 -2010.944207 -1843.837305
92491    gdb_92492                CC12CCC1CC(O)C2       2.58993    1.336110    1.129880   1.3926   84.49 -0.2556  0.0718  0.3274  1211.0153  0.206843 -388.297284 -388.288402 -388.287458 -388.330567  35.405 -2167.859735 -2182.727933 -2195.768825 -2012.748295
92492    gdb_92493                CC12COC1CC(O)C2       2.51493    1.597070    1.414200   2.6624   76.84 -0.2520  0.0716  0.3237  1046.1883  0.184047 -424.229616 -424.221522 -424.220578 -424.261687  32.803 -1989.064223 -2002.649165 -2014.504065 -1846.307181
92493    gdb_92494                CC1CC2(C)CCC2O1       2.46432    1.514880    1.326170   1.4013   84.27 -0.2359  0.0789  0.3148  1130.0020  0.206287 -388.299860 -388.290973 -388.290029 -388.333031  35.156 -2169.476198 -2184.341259 -2197.382151 -2014.294477
92494    gdb_92495                CC1CC2(C)OCC2O1       2.60728    1.555210    1.391000   1.0673   77.29 -0.2453  0.0797  0.3251  1066.6154  0.182439 -424.228458 -424.219887 -424.218943 -424.261184  33.540 -1988.337568 -2001.623188 -2013.478088 -1845.991543
92495    gdb_92496                CC1CC2(O)CCC2O1       2.50271    1.526680    1.337670   2.4324   77.01 -0.2384  0.0711  0.3095  1082.6036  0.182573 -424.225102 -424.216453 -424.215508 -424.258132  34.088 -1986.231647 -1999.468322 -2011.322595 -1844.076386
92496    gdb_92497                CC1CC2CCC2(C)C1       2.56692    1.323870    1.118220   0.1737   91.84 -0.2713  0.0782  0.3495  1269.1511  0.230282 -352.373917 -352.364787 -352.363843 -352.407376  36.599 -2352.280865 -2368.771174 -2382.998058 -2184.164929
92497    gdb_92498                CC1CC2CCC2(C)O1       2.36054    1.559240    1.368670   1.2522   84.37 -0.2358  0.0763  0.3121  1120.0639  0.206161 -388.303736 -388.294860 -388.293916 -388.336819  35.260 -2171.908423 -2186.780386 -2199.821278 -2016.671481
92498    gdb_92499                CC1CC2CCC2(O)C1       2.64158    1.341930    1.133470   1.2239   84.72 -0.2460  0.0733  0.3193  1217.4802  0.206764 -388.302933 -388.294149 -388.293204 -388.335895  35.415 -2171.404533 -2186.334227 -2199.374492 -2016.091663
92499    gdb_92500                CC1CC2COC2(C)C1       2.76467    1.320100    1.110190   1.7740   84.71 -0.2388  0.0775  0.3163  1230.9249  0.206461 -388.301574 -388.292697 -388.291753 -388.334906  34.944 -2170.551748 -2185.423084 -2198.463976 -2015.471057
92500    gdb_92501                CC1CC2OCC2(C)C1       2.62990    1.349780    1.119360   1.8739   84.71 -0.2406  0.0751  0.3157  1226.1648  0.206387 -388.297867 -388.288914 -388.287969 -388.331374  34.935 -2168.225573 -2183.049218 -2196.089482 -2013.254695
92501    gdb_92502                CC1CC2OCC2(C)O1       2.44719    1.617760    1.412370   1.0447   77.47 -0.2458  0.0779  0.3237  1062.0987  0.182509 -424.228830 -424.220293 -424.219349 -424.261498  33.465 -1988.571001 -2001.877957 -2013.732857 -1846.188581
92502    gdb_92503                CC1CC2OCC2(O)C1       2.69137    1.368690    1.134390   0.7925   77.78 -0.2489  0.0625  0.3114  1175.4126  0.182777 -424.224631 -424.216034 -424.215090 -424.257681  33.727 -1985.936091 -1999.205396 -2011.060296 -1843.793379
92503    gdb_92504                CC1OC2CCC2(C)O1       2.48687    1.595470    1.372350   1.0227   77.67 -0.2431  0.0821  0.3252  1076.8277  0.181690 -424.233571 -424.224731 -424.223787 -424.267325  33.911 -1991.546021 -2004.662842 -2016.517742 -1849.845076
92504    gdb_92505                OC1CC2CCC2(O)C1       2.40279    1.572610    1.385680   1.7989   76.97 -0.2436  0.0684  0.3121  1057.0654  0.183394 -424.229073 -424.220661 -424.219717 -424.261630  34.034 -1988.723486 -2002.108880 -2013.963780 -1846.271413
92505    gdb_92506                OC1CC2OCC2(O)C1       2.53984    1.617540    1.425200   2.3634   69.86 -0.2565  0.0570  0.3135   998.5647  0.160321 -460.155654 -460.147863 -460.146919 -460.187473  31.650 -1806.319169 -1818.316514 -1828.985422 -1676.518933
92506    gdb_92507                 CC1=C2CCC2CC1O       2.64502    1.441020    1.030100   1.7212   86.83 -0.2207  0.0218  0.2425  1211.0834  0.183019 -387.081172 -387.072445 -387.071501 -387.114347  33.959 -2032.590130 -2045.778486 -2057.633386 -1890.781881
92507    gdb_92508                 CC1=C2COC2CC1O       2.74538    1.448840    1.041840   1.1674   78.90 -0.2351  0.0054  0.2404  1161.0757  0.159128 -422.994105 -422.985624 -422.984679 -423.027159  32.322 -1841.621571 -1853.186562 -1863.854842 -1712.852331
92508    gdb_92509                 CC1CC2CCC2=C1C       2.60377    1.433220    1.022160   0.1513   94.21 -0.2106  0.0301  0.2407  1263.1130  0.206324 -351.154872 -351.145873 -351.144929 -351.188157  35.281 -2215.170776 -2229.966183 -2243.007075 -2060.316615
92509    gdb_92510                 CC1CC2OCC2=C1C       2.70060    1.440700    1.033530   1.9788   86.15 -0.2251  0.0128  0.2379  1212.9720  0.182493 -387.068313 -387.059562 -387.058617 -387.101459  33.647 -2024.520992 -2037.694288 -2049.548560 -1882.694545
92510    gdb_92511                 CC1OC2CCC2=C1C       2.53779    1.562210    1.104990   1.5052   86.99 -0.2181  0.0162  0.2343  1175.1068  0.182207 -387.076747 -387.067956 -387.067012 -387.109969  33.807 -2029.813402 -2042.961599 -2054.816499 -1888.034646
92511    gdb_92512                 CC1CC2CCC2C1=O       2.74293    1.451940    1.098400   2.7509   81.77 -0.2300 -0.0136  0.2164  1172.5302  0.183650 -387.119095 -387.110673 -387.109729 -387.152375  32.511 -2056.387154 -2069.766900 -2081.621801 -1914.644793
92512    gdb_92513                 CC1CC2CCN2C1=O       2.87032    1.519510    1.114670   3.6802   79.28 -0.2362  0.0209  0.2572  1134.9859  0.173029 -403.182564 -403.174401 -403.173456 -403.215387  31.251 -1947.610351 -1960.263442 -1971.524719 -1811.958593
92513    gdb_92514                 CC1CC2COC2C1=O       2.30819    1.706150    1.391780   3.7345   73.97 -0.2306 -0.0327  0.1979  1025.5613  0.160392 -423.033930 -423.025866 -423.024921 -423.066674  30.630 -1866.612117 -1878.438779 -1889.107059 -1737.648350
92514    gdb_92515                 CC1CC2OCC2C1=O       2.28613    1.752030    1.378950   1.8239   73.99 -0.2391 -0.0263  0.2128  1021.4626  0.160252 -423.041583 -423.033587 -423.032642 -423.074285  30.586 -1871.414443 -1883.283776 -1893.952056 -1742.424321
92515    gdb_92516                 CC1NC2CNC2C1=O       2.41422    1.666200    1.327880   3.0604   74.68 -0.2101 -0.0209  0.1892  1042.0935  0.160914 -419.194684 -419.186407 -419.185463 -419.228082  31.513 -1806.611589 -1818.303964 -1828.972872 -1677.698022
92516    gdb_92517                 CC1NC2COC2C1=O       2.35049    1.739820    1.384410   3.4933   70.71 -0.2196 -0.0361  0.1835  1004.7716  0.148638 -439.073917 -439.065875 -439.064931 -439.106886  30.321 -1743.100148 -1754.051435 -1764.127347 -1620.654944
92517    gdb_92518                 CC1OC2CCC2C1=O       2.44739    1.686900    1.258470   1.7535   74.60 -0.2423 -0.0288  0.2136  1061.1337  0.159157 -423.041909 -423.033596 -423.032652 -423.075869  31.162 -1871.619011 -1883.289423 -1893.958331 -1743.418295
92518    gdb_92519                 CC1OC2CNC2C1=O       2.49501    1.686130    1.310900   2.5528   71.55 -0.2258 -0.0286  0.1972  1026.2616  0.148108 -439.077314 -439.069204 -439.068259 -439.110658  30.425 -1745.231796 -1756.140412 -1766.215697 -1623.021908
92519    gdb_92520                 CC1OC2COC2C1=O       2.40970    1.763540    1.373850   2.4544   67.64 -0.2404 -0.0441  0.1962   987.8454  0.135629 -458.955642 -458.947690 -458.946746 -458.988665  29.409 -1681.152459 -1691.271669 -1700.754585 -1565.478705
92520    gdb_92521                 CN1CC2CCC2C1=O       2.72618    1.591820    1.168720   3.5888   79.59 -0.2340  0.0327  0.2666  1107.1186  0.173246 -403.189265 -403.181035 -403.180091 -403.222196  31.146 -1951.815289 -1964.426337 -1975.688241 -1816.231302
92521    gdb_92522                 CN1CC2CCN2C1=O       2.88516    1.629340    1.174280   4.2103   76.47 -0.2286  0.0544  0.2831  1078.5594  0.161777 -419.236653 -419.228475 -419.227531 -419.269763  30.169 -1832.947514 -1844.702012 -1855.370921 -1703.853225
92522    gdb_92523                 CN1CC2COC2C1=O       2.81991    1.599830    1.174060   4.9372   72.41 -0.2323  0.0135  0.2458  1067.6292  0.149309 -439.104236 -439.096178 -439.095234 -439.137261  29.492 -1762.125593 -1773.066840 -1783.142752 -1639.715530
92523    gdb_92524                 CN1CC2OCC2C1=O       2.81892    1.604470    1.180380   2.6766   72.58 -0.2425  0.0232  0.2657  1062.3417  0.149369 -439.110879 -439.102900 -439.101956 -439.143676  29.452 -1766.294135 -1777.284956 -1787.360868 -1643.741000
92524    gdb_92525                 OC1CC2CCC2C1=O       2.89214    1.466000    1.108090   2.9209   74.52 -0.2486 -0.0280  0.2205  1114.2688  0.160519 -423.043839 -423.035950 -423.035006 -423.076473  30.820 -1872.830103 -1884.766580 -1895.435488 -1743.797310
92525    gdb_92526                 OC1CC2CCN2C1=O       2.97521    1.537990    1.132320   3.8434   72.02 -0.2496  0.0078  0.2575  1075.5326  0.149871 -439.107910 -439.100257 -439.099313 -439.140197  29.579 -1764.431061 -1775.626449 -1785.702361 -1641.557896
92526    gdb_92527                 OC1CC2COC2C1=O       2.94488    1.513980    1.134970   3.3999   67.39 -0.2461 -0.0424  0.2037  1060.8280  0.136556 -458.957979 -458.950268 -458.949324 -458.990677  29.159 -1682.618948 -1692.889388 -1702.372304 -1566.741253
92527    gdb_92528                 OC1CC2OCC2C1=O       2.87572    1.536820    1.153250   2.5659   67.36 -0.2591 -0.0401  0.2191  1051.0795  0.136478 -458.964201 -458.956486 -458.955542 -458.996979  29.175 -1686.523309 -1696.791239 -1706.274155 -1570.695815
92528    gdb_92529                 OC1CN2CCC2C1=O       2.34881    1.806460    1.375170   0.6959   70.83 -0.2174 -0.0384  0.1790   992.4116  0.148952 -439.075623 -439.067822 -439.066877 -439.108304  29.972 -1744.170678 -1755.273195 -1765.348479 -1621.544752
92529    gdb_92530                  CC1C2CCC2CC1O       2.20407    1.664850    1.359290   1.7027   83.60 -0.2526  0.0594  0.3120  1102.0311  0.207333 -388.295403 -388.286566 -388.285622 -388.328416  35.013 -2166.679390 -2181.575827 -2194.616719 -2011.398523
92530    gdb_92531                  CC1C2COC2CC1O       2.25070    1.782320    1.454880   2.4994   76.62 -0.2524  0.0708  0.3232  1025.5546  0.184682 -424.225878 -424.217844 -424.216900 -424.258021  32.270 -1986.718594 -2000.341187 -2012.196087 -1844.006733
92531    gdb_92532                  CC1C2OCC2CC1O       2.22887    1.795280    1.430290   2.9889   77.20 -0.2356  0.0631  0.2987  1035.4131  0.183800 -424.221980 -424.213572 -424.212628 -424.254547  32.972 -1984.272564 -1997.660469 -2009.515369 -1841.826766
92532    gdb_92533                  CC1CC2CCC2C1C       2.12786    1.628510    1.318830   0.2332   90.61 -0.2753  0.0702  0.3455  1160.8176  0.231174 -352.366737 -352.357821 -352.356877 -352.399664  36.036 -2347.775350 -2364.399946 -2378.626830 -2179.325579
92533    gdb_92534                  CC1CC2CCC2C1O       2.15993    1.683470    1.353890   1.3528   83.49 -0.2542  0.0617  0.3160  1101.3754  0.207746 -388.292192 -388.283517 -388.282573 -388.324964  34.766 -2164.664459 -2179.662552 -2192.703444 -2009.232362
92534    gdb_92535                  CC1CC2COC2C1C       2.77206    1.435990    1.135740   1.7376   84.02 -0.2410  0.0703  0.3113  1180.7123  0.207334 -388.291243 -388.282493 -388.281548 -388.324694  34.233 -2164.068953 -2179.019982 -2192.060247 -2009.062935
92535    gdb_92536                  CC1CC2COC2C1O       3.00967    1.431470    1.187090   2.8018   77.30 -0.2370  0.0576  0.2946  1119.5586  0.183670 -424.214192 -424.205739 -424.204795 -424.247041  32.990 -1979.385524 -1992.745191 -2004.600091 -1837.116684
92536    gdb_92537                  CC1CC2OCC2C1C       2.16964    1.701990    1.373480   1.7834   83.66 -0.2418  0.0722  0.3140  1098.0641  0.207450 -388.293864 -388.285263 -388.284319 -388.326505  34.248 -2165.713654 -2180.758182 -2193.799074 -2010.199354
92537    gdb_92538                  CC1CC2OCC2C1O       2.20074    1.764890    1.414370   2.4176   76.55 -0.2422  0.0599  0.3020  1038.3618  0.184055 -424.219160 -424.210795 -424.209851 -424.251681  32.957 -1982.502989 -1995.917876 -2007.772776 -1840.028325
92538    gdb_92539                  CC1OC2CCC2C1C       2.21124    1.679530    1.340370   1.4511   83.81 -0.2359  0.0728  0.3088  1110.5330  0.207174 -388.294187 -388.285526 -388.284581 -388.326998  34.570 -2165.916339 -2180.923217 -2193.963482 -2010.508716
92539    gdb_92540                  CC1OC2CCC2C1O       2.23579    1.747690    1.375780   1.2415   76.78 -0.2392  0.0580  0.2972  1051.3581  0.183517 -424.218318 -424.209811 -424.208867 -424.251192  33.380 -1981.974626 -1995.300407 -2007.155307 -1839.721474
92540    gdb_92541                  CC1OC2COC2C1C       2.26324    1.769390    1.411450   0.8794   76.98 -0.2469  0.0719  0.3188  1044.5103  0.183457 -424.220434 -424.212077 -424.211133 -424.252974  32.742 -1983.302435 -1996.722343 -2008.577243 -1840.839695
92541    gdb_92542                  CC1OC2COC2C1O       2.27137    1.854160    1.438030   1.4288   69.55 -0.2503  0.0516  0.3019   987.9527  0.160329 -460.145803 -460.137850 -460.136906 -460.178219  31.080 -1800.137578 -1812.033266 -1822.702174 -1670.711965
92542    gdb_92543                  OC1CC2CCC2C1O       2.26764    1.707500    1.396930   2.4755   76.13 -0.2491  0.0505  0.2996  1041.1099  0.184649 -424.223260 -424.215082 -424.214138 -424.255656  32.988 -1985.075776 -1998.608007 -2010.462907 -1842.522674
92543    gdb_92544                  OC1CC2COC2C1O       2.24161    1.915640    1.477870   2.1843   69.24 -0.2525  0.0508  0.3034   967.6534  0.161709 -460.153564 -460.146032 -460.145088 -460.185388  30.336 -1805.007676 -1817.167545 -1827.836453 -1675.210577
92544    gdb_92545                  OC1CC2OCC2C1O       2.28901    1.862120    1.508020   2.2745   69.23 -0.2570  0.0638  0.3208   961.5962  0.161764 -460.154674 -460.147251 -460.146307 -460.186296  30.258 -1805.704211 -1817.932479 -1828.601387 -1675.780355
92545    gdb_92546                 CC1CC2CCC2C=C1       3.11602    1.285020    1.028200   0.2480   91.39 -0.2326  0.0267  0.2593  1260.2729  0.208378 -351.168642 -351.160390 -351.159446 -351.201163  33.493 -2223.811575 -2239.075731 -2252.116623 -2068.477997
92546    gdb_92547                 CC1CC2COC2C=C1       3.31685    1.283080    1.029320   2.0239   83.79 -0.2404  0.0111  0.2515  1217.2367  0.184611 -387.089081 -387.081033 -387.080089 -387.121662  31.736 -2037.553098 -2051.167534 -2063.022434 -1895.372109
92547    gdb_92548                 CC1CC2OCC2C=C1       3.24398    1.294470    1.027790   1.6987   83.76 -0.2387  0.0165  0.2552  1216.9411  0.184572 -387.089911 -387.081845 -387.080901 -387.122524  31.799 -2038.073931 -2051.677071 -2063.531971 -1895.913022
92548    gdb_92549                 CC1OC2CCC2C=C1       3.05071    1.425830    1.120520   0.9731   84.82 -0.2381  0.0192  0.2573  1162.5318  0.183925 -387.091781 -387.083717 -387.082772 -387.124245  32.162 -2039.247373 -2052.851768 -2064.706040 -1896.992965
92549    gdb_92550                 CC1OC2COC2C=C1       3.29584    1.401770    1.105140   1.9804   77.23 -0.2481  0.0030  0.2511  1129.8737  0.159972 -423.010017 -423.002122 -423.001178 -423.042607  30.477 -1851.606494 -1863.539205 -1874.208113 -1722.546090
92550    gdb_92551                 OC1CC2CCC2C=C1       3.16899    1.286240    1.030780   1.7168   83.75 -0.2401  0.0149  0.2549  1205.8678  0.184994 -387.093093 -387.085126 -387.084182 -387.125370  32.251 -2040.070665 -2053.735928 -2065.590828 -1897.698913
92551    gdb_92552                 OC1CC2COC2C=C1       3.36763    1.285730    1.032820   0.6765   76.22 -0.2465  0.0005  0.2470  1161.8994  0.161176 -423.013147 -423.005387 -423.004442 -423.045488  30.497 -1853.570597 -1865.588022 -1876.256303 -1724.353944
92552    gdb_92553                 OC1CC2OCC2C=C1       3.29418    1.295800    1.030620   1.8008   76.18 -0.2416  0.0056  0.2472  1162.6595  0.161107 -423.013686 -423.005891 -423.004947 -423.046114  30.570 -1853.908825 -1865.904287 -1876.573195 -1724.746765
92553    gdb_92554                CC1CC2CCC3C1C23       2.53418    1.620090    1.523200   0.2228   86.95 -0.2557  0.0760  0.3317  1051.9860  0.209879 -351.171099 -351.163443 -351.162499 -351.203052  31.836 -2225.353364 -2240.991516 -2254.032408 -2069.663361
92554    gdb_92555                CC1CC2COC3C1C23       2.51076    1.759930    1.681940   1.5745   79.81 -0.2286  0.0790  0.3076   971.0392  0.186016 -387.092715 -387.085441 -387.084497 -387.124126  30.121 -2039.833466 -2053.933593 -2065.788493 -1896.918291
92555    gdb_92556                CC1CC2OCC3C1C23       2.45785    1.757180    1.695250   1.6224   80.14 -0.2380  0.0780  0.3160   972.7372  0.185652 -387.094484 -387.086975 -387.086031 -387.126562  30.337 -2040.943530 -2054.896192 -2066.751092 -1898.446903
92556    gdb_92557                CC1CC2OCC3C2N13       2.47765    1.841200    1.759620   0.2788   76.89 -0.2279  0.0883  0.3162   934.8967  0.173918 -403.131327 -403.124050 -403.123106 -403.162935  29.462 -1915.458672 -1928.667737 -1939.929641 -1779.044491
92557    gdb_92558                CC1OC2CCC3C1C23       2.64117    1.692180    1.591400   1.4857   80.68 -0.2369  0.0795  0.3164   993.2916  0.185519 -387.100518 -387.093078 -387.092134 -387.132211  30.475 -2044.729919 -2058.725880 -2070.580780 -1901.991702
92558    gdb_92559                CC1OC2CCN3C1C23       2.72327    1.730940    1.615200   0.3940   77.32 -0.2282  0.0788  0.3070   963.3486  0.173621 -403.135784 -403.128492 -403.127548 -403.167274  29.649 -1918.255480 -1931.455132 -1942.717036 -1781.767252
92559    gdb_92560                CC1OC2COC3C1C23       2.61651    1.817410    1.749380   1.7535   73.32 -0.2374  0.0806  0.3181   918.0942  0.161558 -423.019355 -423.012305 -423.011361 -423.050591  28.772 -1857.466173 -1869.929129 -1880.598037 -1727.556122
92560    gdb_92561                CC1OC2OCC3C1C23       2.68595    1.752930    1.649200   2.7207   73.07 -0.2505  0.0754  0.3259   940.3409  0.161862 -423.028204 -423.021058 -423.020114 -423.059792  28.703 -1863.019000 -1875.421716 -1886.090624 -1733.329833
92561    gdb_92562                OC1CC2CCC3C1C23       2.43761    1.754230    1.673240   1.3602   79.87 -0.2503  0.0693  0.3196   970.8146  0.186575 -387.098256 -387.090976 -387.090032 -387.129764  30.450 -2043.310494 -2057.406856 -2069.261756 -1900.456187
92562    gdb_92563                OC1CC2CCC3C1N23       2.48974    1.784960    1.710900   2.0964   76.11 -0.2216  0.0613  0.2829   942.8885  0.174787 -403.140176 -403.132936 -403.131992 -403.171877  29.669 -1921.011499 -1934.243782 -1945.505686 -1784.655676
92563    gdb_92564                OC1CC2CCN3C1C23       2.53477    1.778960    1.677130   2.8132   76.51 -0.2196  0.0619  0.2814   945.1697  0.174713 -403.134837 -403.127660 -403.126716 -403.166271  29.629 -1917.661229 -1930.933044 -1942.194948 -1781.137861
92564    gdb_92565                OC1CC2COC3C1C23       2.49537    1.876190    1.807070   2.8546   72.24 -0.2447  0.0748  0.3196   898.3898  0.163046 -423.022536 -423.015862 -423.014918 -423.053329  28.270 -1859.462279 -1872.161179 -1882.830087 -1729.274242
92565    gdb_92566                OC1CC2OCC3C1C23       2.49767    1.824980    1.751230   1.8364   73.00 -0.2361  0.0688  0.3049   914.6350  0.162287 -423.021176 -423.014053 -423.013109 -423.052719  28.994 -1858.608867 -1871.026015 -1881.694923 -1728.891461
92566    gdb_92567                 CC1CC2=CCCC2O1       3.72527    1.228430    1.023790   1.1996   85.17 -0.2344  0.0201  0.2545  1234.7133  0.184433 -387.113899 -387.105812 -387.104868 -387.146753  31.805 -2053.126617 -2066.716579 -2078.571479 -1911.116938
92567    gdb_92568                 CC1CC2=CCOC2O1       3.09117    1.433480    1.276400   2.9025   77.20 -0.2482  0.0031  0.2513  1070.8443  0.160462 -423.034298 -423.026415 -423.025471 -423.067264  30.163 -1866.843040 -1878.783281 -1889.452189 -1738.018580
92568    gdb_92569                 CC1CC2CCC=C2C1       3.80297    1.133940    0.943290   0.3724   92.25 -0.2217  0.0280  0.2498  1333.2159  0.208428 -351.191041 -351.182732 -351.181788 -351.223836  33.360 -2237.867149 -2253.095537 -2266.136429 -2082.705509
92569    gdb_92570                 CC1CC2CCN=C2O1       3.90500    1.245480    1.027160   3.8023   80.37 -0.2392  0.0339  0.2731  1207.1006  0.173707 -403.185076 -403.177320 -403.176376 -403.217277  30.594 -1949.186654 -1962.095141 -1973.357045 -1813.144585
92570    gdb_92571                 CC1CC2OCC=C2C1       3.81470    1.183170    0.992770   1.7133   85.08 -0.2249  0.0174  0.2423  1254.7665  0.184358 -387.108264 -387.100146 -387.099202 -387.141072  31.805 -2049.590604 -2063.161113 -2075.016013 -1907.552059
92571    gdb_92572                 CC1CN2CCN=C2O1       3.80837    1.349420    1.119370   4.1269   76.90 -0.2142  0.0580  0.2722  1127.8450  0.162497 -419.235159 -419.227524 -419.226580 -419.267306  29.462 -1832.010015 -1844.105251 -1854.774159 -1702.311435
92572    gdb_92573                 CC1OC2CCN=C2O1       4.00249    1.318920    1.088810   2.5326   73.17 -0.2521  0.0203  0.2724  1128.6025  0.149425 -439.106297 -439.098777 -439.097833 -439.138319  29.154 -1763.418889 -1774.697736 -1784.773648 -1640.379435
92573    gdb_92574                 OC1CC2CCC=C2C1       3.86106    1.140960    0.948620   1.3363   84.86 -0.2247  0.0245  0.2493  1273.0555  0.184848 -387.114430 -387.106352 -387.105408 -387.147096  32.200 -2053.459824 -2067.055434 -2078.910334 -1911.332173
92574    gdb_92575                 OC1CC2OCC=C2C1       3.83591    1.195850    1.005460   2.6307   77.91 -0.2271  0.0146  0.2417  1193.0026  0.160743 -423.031032 -423.023147 -423.022203 -423.063799  30.623 -1864.793596 -1876.732582 -1887.401490 -1735.844261
92575    gdb_92576                 CC1CC2CCC=CC12       2.59609    1.491030    1.206780   0.2152   90.36 -0.2313  0.0284  0.2597  1159.2877  0.208302 -351.167536 -351.159198 -351.158254 -351.200243  33.534 -2223.117550 -2238.327741 -2251.368633 -2067.900689
92576    gdb_92577                 CC1CC2COC=NC12       2.89932    1.544040    1.245310   1.9829   79.32 -0.2397  0.0259  0.2656  1073.9477  0.173427 -403.156703 -403.148854 -403.147909 -403.189001  30.743 -1931.382341 -1944.232470 -1955.493747 -1795.401140
92577    gdb_92578                 CC1CC2OCC=CC12       2.61884    1.604990    1.332140   1.1033   83.67 -0.2378  0.0190  0.2568  1069.4555  0.184169 -387.087898 -387.079891 -387.078947 -387.120172  31.974 -2036.810755 -2050.450918 -2062.305818 -1894.437121
92578    gdb_92579                 CC1NC2COC=NC12       2.87868    1.599980    1.281250   2.5901   76.25 -0.2279  0.0271  0.2551  1040.8889  0.162066 -419.199476 -419.191753 -419.190809 -419.231692  30.003 -1809.618612 -1821.658627 -1832.327535 -1679.963330
92579    gdb_92580                 CC1OC2CCC=CC12       2.53784    1.637790    1.328630   1.3174   83.29 -0.2384  0.0200  0.2584  1071.7054  0.184547 -387.100106 -387.092079 -387.091135 -387.132574  31.822 -2044.471385 -2058.098998 -2069.953898 -1902.219487
92580    gdb_92581                 CC1OC2COC=NC12       2.76231    1.687170    1.353190   1.4301   72.26 -0.2493  0.0173  0.2666   997.9109  0.149396 -439.082789 -439.075130 -439.074186 -439.115158  29.113 -1748.667408 -1759.859031 -1769.934943 -1625.845699
92581    gdb_92582                 CN1CC2OCC=CC12       3.27938    1.423640    1.090700   1.4854   81.99 -0.2089  0.0140  0.2229  1149.3737  0.172052 -403.121494 -403.113480 -403.112535 -403.153955  31.137 -1909.288376 -1922.034967 -1933.296243 -1773.409460
92582    gdb_92583                 OC1CC2CCC=CC12       2.63462    1.562960    1.309370   1.4468   83.50 -0.2399  0.0146  0.2544  1072.8696  0.184828 -387.094806 -387.086708 -387.085764 -387.127263  32.250 -2041.145587 -2054.728647 -2066.583547 -1898.886787
92583    gdb_92584                 OC1CC2COC=NC12       2.95350    1.567720    1.263730   3.1444   72.17 -0.2382  0.0267  0.2650  1020.5074  0.149711 -439.077170 -439.069517 -439.068573 -439.109405  29.577 -1745.141435 -1756.336823 -1766.412735 -1622.235639
92584    gdb_92585                 OC1CC2OCC=CC12       2.69268    1.655040    1.402860   2.0991   76.50 -0.2388  0.0126  0.2514  1001.5054  0.161072 -423.015092 -423.007568 -423.006624 -423.046854  30.380 -1854.791102 -1866.956619 -1877.625527 -1725.211121
92585    gdb_92586                  CC12CCCC1CC2O       2.04398    1.598030    1.449000   1.5346   83.89 -0.2484  0.0628  0.3112  1108.3533  0.207071 -388.302727 -388.293955 -388.293010 -388.335653  35.293 -2171.275266 -2186.212491 -2199.252755 -2015.939806
92586    gdb_92587                  CC12CCOC1CC2O       2.08029    1.650150    1.476650   0.3895   76.75 -0.2450  0.0570  0.3020  1057.7594  0.183020 -424.223929 -424.215314 -424.214369 -424.257003  33.795 -1985.495579 -1998.753589 -2010.607862 -1843.367928
92587    gdb_92588                  CC12COCC1CC2O       1.97757    1.793150    1.588270   2.3004   76.93 -0.2471  0.0736  0.3207  1026.6041  0.183988 -424.225216 -424.217020 -424.216076 -424.257532  32.918 -1986.303183 -1999.824120 -2011.679020 -1843.699881
92588    gdb_92589                  CC12OCCC1CC2O       2.04279    1.732180    1.567230   2.3675   77.58 -0.2368  0.0690  0.3058  1038.0799  0.182941 -424.225411 -424.216841 -424.215897 -424.258171  33.797 -1986.425548 -1999.711796 -2011.566696 -1844.100859
92589    gdb_92590                  CC12OCOC1CC2O       2.08914    1.789370    1.594280   2.4543   70.34 -0.2475  0.0625  0.3100   989.0642  0.158932 -460.150204 -460.141852 -460.140908 -460.182877  32.246 -1802.899245 -1814.544557 -1825.213465 -1673.634901
92590    gdb_92591                  CC1CC2CCCC12C       2.01687    1.570490    1.429810   0.0585   91.30 -0.2691  0.0791  0.3481  1159.9667  0.230523 -352.376090 -352.367087 -352.366143 -352.409075  36.522 -2353.644442 -2370.214445 -2384.441329 -2185.231067
92591    gdb_92592                  CC1CC2CCCC12O       2.08357    1.562230    1.432880   1.2652   84.07 -0.2462  0.0792  0.3254  1118.6494  0.206850 -388.303693 -388.294881 -388.293936 -388.336556  35.479 -2171.881440 -2186.793564 -2199.833828 -2016.506447
92592    gdb_92593                  CC1CC2CCOC12C       2.10157    1.634770    1.483190   1.2802   84.47 -0.2373  0.0778  0.3151  1101.0519  0.206369 -388.303551 -388.294640 -388.293696 -388.336611  35.128 -2171.792334 -2186.642334 -2199.683226 -2016.540960
92593    gdb_92594                  CC1CC2COCC12C       2.01983    1.659650    1.490850   1.4867   84.33 -0.2473  0.0805  0.3279  1099.2213  0.206883 -388.296872 -388.288119 -388.287175 -388.329928  34.694 -2167.601201 -2182.550348 -2195.591240 -2012.347317
92594    gdb_92595                  CC1CC2COCC12O       2.13603    1.612830    1.463900   1.2816   77.21 -0.2463  0.0685  0.3148  1066.2375  0.182942 -424.222520 -424.213862 -424.212917 -424.255727  33.793 -1984.611419 -1997.842446 -2009.696719 -1842.567227
92595    gdb_92596                  CC1CC2OCCC12C       2.07188    1.607490    1.444720   1.5166   84.03 -0.2387  0.0768  0.3155  1111.9212  0.206819 -388.297978 -388.289227 -388.288283 -388.330876  34.871 -2168.295226 -2183.245628 -2196.286520 -2012.942195
92596    gdb_92597                  CC1CC2OCCC12O       2.16624    1.592640    1.439530   1.0422   76.81 -0.2331  0.0730  0.3060  1070.8885  0.182979 -424.224763 -424.216241 -424.215297 -424.257528  33.832 -1986.018922 -1999.335290 -2011.190190 -1843.697371
92597    gdb_92598                  CC1CC2OCOC12C       2.16186    1.677510    1.496900   1.2767   77.13 -0.2480  0.0763  0.3243  1053.7062  0.182535 -424.228651 -424.219997 -424.219053 -424.261599  33.477 -1988.458677 -2001.692214 -2013.547114 -1846.251960
92598    gdb_92599                  CC1OC2CCCC12C       2.03294    1.667630    1.465120   1.6147   84.46 -0.2389  0.0826  0.3215  1105.7539  0.206612 -388.306614 -388.297825 -388.296881 -388.339371  34.985 -2173.714394 -2188.640950 -2201.681842 -2018.272884
92599    gdb_92600                  CC1OC2CCCC12O       2.08605    1.670120    1.474920   2.2954   77.32 -0.2411  0.0717  0.3128  1061.9866  0.182738 -424.232415 -424.223746 -424.222802 -424.265179  34.033 -1990.820621 -2004.044745 -2015.899645 -1848.498442
92600    gdb_92601                  CC1OC2CCOC12C       2.10496    1.735060    1.522590   0.9250   77.63 -0.2415  0.0834  0.3249  1048.5901  0.182387 -424.232157 -424.223456 -424.222511 -424.265037  33.607 -1990.658723 -2003.862768 -2015.717040 -1848.409336
92601    gdb_92602                  CC1OC2COCC12C       2.01641    1.772220    1.537840   2.1413   77.45 -0.2452  0.0794  0.3246  1044.6939  0.182887 -424.225128 -424.216646 -424.215702 -424.257703  33.161 -1986.247963 -1999.589431 -2011.444331 -1843.807185
92602    gdb_92603                  CC1OC2COCC12O       2.07493    1.763570    1.543730   2.1012   70.35 -0.2501  0.0566  0.3067  1003.0288  0.158909 -460.148361 -460.139993 -460.139049 -460.180961  32.233 -1801.742746 -1813.378018 -1824.046926 -1672.432594
92603    gdb_92604                  CN1CC2OCCC12C       2.51636    1.543510    1.352950   1.7041   81.76 -0.2069  0.0789  0.2857  1096.3240  0.194794 -404.335733 -404.327022 -404.326077 -404.368486  34.155 -2043.382657 -2057.468979 -2069.916248 -1894.316012
92604    gdb_92605                  OC1CC2CCCC12O       2.12731    1.578150    1.442170   1.5239   76.58 -0.2368  0.0585  0.2953  1069.3670  0.183390 -424.229789 -424.221215 -424.220271 -424.262632  34.250 -1989.172782 -2002.456520 -2014.311420 -1846.900177
92605    gdb_92606                  OC1CC2COCC12O       2.02469    1.781790    1.593200   0.8667   69.63 -0.2404  0.0607  0.3011   985.6920  0.160142 -460.149076 -460.141020 -460.140076 -460.181484  31.975 -1802.191415 -1814.022470 -1824.691378 -1672.760781
92606    gdb_92607                  OC1CC2OCCC12O       2.18319    1.617880    1.459110   1.6030   69.42 -0.2462  0.0528  0.2989  1021.3830  0.159300 -460.149083 -460.140701 -460.139757 -460.181956  32.733 -1802.195808 -1813.822295 -1824.491203 -1673.056966
92607    gdb_92608                 CC1CC2CCCC2=C1       3.70358    1.141770    0.953580   0.3539   92.39 -0.2225  0.0264  0.2488  1330.6923  0.208461 -351.190849 -351.182510 -351.181566 -351.223661  33.389 -2237.746667 -2252.956230 -2265.997122 -2082.595694
92608    gdb_92609                 CC1CC2CCOC2=N1       3.88637    1.232210    1.018620   3.6793   80.47 -0.2411  0.0318  0.2729  1214.6217  0.173741 -403.182639 -403.174875 -403.173931 -403.214831  30.578 -1947.657414 -1960.560882 -1971.822786 -1811.609698
92609    gdb_92610                 CC1CC2COCC2=C1       3.87120    1.148130    0.966760   1.5742   84.95 -0.2338  0.0152  0.2490  1273.7010  0.184588 -387.106129 -387.098020 -387.097076 -387.138796  31.719 -2048.250872 -2061.827029 -2073.681929 -1906.123848
92610    gdb_92611                 CC1CC2OCCC2=C1       3.78290    1.186390    0.991750   1.3702   85.22 -0.2358  0.0177  0.2535  1260.8453  0.184431 -387.109024 -387.100830 -387.099886 -387.142000  31.823 -2050.067510 -2063.590329 -2075.445229 -1908.134387
92611    gdb_92612                 CC1CC2OCOC2=N1       4.04691    1.269430    1.050420   2.3337   73.14 -0.2547  0.0171  0.2719  1152.0940  0.149588 -439.099376 -439.091855 -439.090911 -439.131384  29.052 -1759.075899 -1770.354119 -1780.430031 -1636.027660
92612    gdb_92613                 CC1CN2CCOC2=N1       4.11030    1.268180    1.040970   3.9723   77.36 -0.2160  0.0565  0.2724  1176.3169  0.162383 -419.233483 -419.225785 -419.224841 -419.265692  29.550 -1830.958310 -1843.014013 -1853.682921 -1701.298636
92613    gdb_92614                 CC1OC2CCCC2=C1       3.61133    1.239160    1.047220   1.5821   85.20 -0.2260  0.0168  0.2427  1224.9105  0.184272 -387.112984 -387.104817 -387.103873 -387.145832  31.964 -2052.552446 -2066.092208 -2077.947108 -1910.539002
92614    gdb_92615                 CC1OC2COCC2=C1       3.78635    1.245910    1.061360   1.8597   77.88 -0.2389  0.0033  0.2422  1170.4576  0.160374 -423.025604 -423.017708 -423.016764 -423.058187  30.286 -1861.387477 -1873.319560 -1883.988468 -1732.322681
92615    gdb_92616                 CC1OC2OCCC2=C1       3.40485    1.342850    1.160680   2.8867   77.87 -0.2493  0.0015  0.2508  1124.2142  0.160582 -423.034673 -423.026802 -423.025858 -423.067377  30.194 -1867.078356 -1879.026127 -1889.695035 -1738.089488
92616    gdb_92617                 OC1CC2CCCC2=C1       3.74944    1.143980    0.956850   2.1102   84.74 -0.2334  0.0152  0.2487  1272.3887  0.185166 -387.116307 -387.108289 -387.107345 -387.148889  32.071 -2054.637658 -2068.270919 -2080.125819 -1912.457297
92617    gdb_92618                 OC1CC2COCC2=C1       3.93256    1.149240    0.968590   0.3169   77.44 -0.2447  0.0038  0.2486  1216.4939  0.161274 -423.031130 -423.023360 -423.022416 -423.063524  30.384 -1864.855092 -1876.866241 -1887.535149 -1735.671696
92618    gdb_92619                 OC1CC2OCCC2=C1       3.83976    1.188740    0.994810   2.0305   77.69 -0.2464  0.0072  0.2535  1203.5229  0.161150 -423.034168 -423.026329 -423.025384 -423.066833  30.473 -1866.761464 -1878.729316 -1889.397596 -1737.748124
92619    gdb_92620                  CC1CC2CCCC2C1       3.49773    1.114300    0.939260   0.2014   91.96 -0.2898  0.0751  0.3649  1372.5688  0.232708 -352.399339 -352.390810 -352.389866 -352.432558  34.494 -2368.233399 -2385.100841 -2399.327725 -2199.966860
92620    gdb_92621                  CC1CC2CCCC2O1       2.66434    1.403420    1.278690   1.4484   83.95 -0.2347  0.0745  0.3092  1147.8514  0.208724 -388.323187 -388.314870 -388.313926 -388.356483  33.005 -2184.114100 -2199.336841 -2212.377733 -2029.010818
92621    gdb_92622                  CC1CC2CCOC2C1       3.22716    1.223440    1.056350   1.5079   84.30 -0.2394  0.0751  0.3145  1250.3957  0.208848 -388.322922 -388.314698 -388.313754 -388.355729  32.853 -2183.947811 -2199.228910 -2212.269802 -2028.537677
92622    gdb_92623                  CC1CC2CCOC2O1       3.18894    1.332330    1.154990   2.6579   77.51 -0.2547  0.0778  0.3324  1155.6947  0.185128 -424.256634 -424.248674 -424.247729 -424.289431  31.122 -2006.018261 -2019.687290 -2031.541562 -1863.716790
92623    gdb_92624                  CC1CC2COCC2C1       3.63309    1.121750    0.953800   1.6601   84.36 -0.2460  0.0705  0.3165  1314.1248  0.209061 -388.318028 -388.309745 -388.308800 -388.351173  32.740 -2180.876782 -2196.120858 -2209.161122 -2025.678746
92624    gdb_92625                  CC1CC2COCC2O1       3.46887    1.237980    1.068950   2.0200   77.67 -0.2492  0.0758  0.3250  1199.5512  0.184921 -424.244625 -424.236519 -424.235575 -424.278097  31.209 -1998.482506 -2012.059918 -2023.914818 -1856.604603
92625    gdb_92626                  CC1CC2OCCC2O1       2.66593    1.512860    1.446650   0.8437   77.44 -0.2426  0.0828  0.3254  1052.0412  0.184565 -424.249084 -424.240936 -424.239991 -424.282282  31.401 -2001.280568 -2014.831625 -2026.685898 -1859.230728
92626    gdb_92627                  CC1CC2OCOC2C1       3.36629    1.250750    1.076690   1.7167   76.91 -0.2492  0.0722  0.3214  1194.4657  0.184883 -424.248838 -424.240838 -424.239894 -424.281573  31.265 -2001.126201 -2014.770129 -2026.625029 -1858.785824
92627    gdb_92628                  CC1OC2CCCC2O1       3.51049    1.278660    1.080610   1.0726   78.06 -0.2524  0.0820  0.3344  1194.1312  0.184547 -424.257370 -424.249239 -424.248294 -424.290815  31.437 -2006.480108 -2020.041832 -2031.896105 -1864.585263
92628    gdb_92629                  CC1OC2COCC2O1       2.61928    1.619480    1.553350   1.2958   70.36 -0.2408  0.0839  0.3247   980.1780  0.160888 -460.175337 -460.167671 -460.166727 -460.207765  29.594 -1818.670429 -1830.746212 -1841.415120 -1689.252345
92629    gdb_92630                  OC1CC2CCCC2C1       3.54938    1.121130    0.943720   1.4513   84.54 -0.2557  0.0698  0.3255  1311.7165  0.209202 -388.322975 -388.314684 -388.313739 -388.356031  33.319 -2183.981069 -2199.220125 -2212.260389 -2028.727184
92630    gdb_92631                  OC1CC2CCOC2C1       3.26727    1.234350    1.064480   1.0695   77.01 -0.2393  0.0694  0.3088  1190.9080  0.185414 -424.245986 -424.238030 -424.237086 -424.278566  31.633 -1999.336545 -2013.008084 -2024.862984 -1856.898905
92631    gdb_92632                  OC1CC2COCC2C1       3.69110    1.128880    0.958690   2.0194   77.12 -0.2494  0.0651  0.3145  1253.4148  0.185568 -424.241635 -424.233604 -424.232660 -424.274574  31.550 -1996.606254 -2010.230729 -2022.085629 -1854.393889
92632    gdb_92633                  OC1CC2OCOC2C1       2.53046    1.642040    1.567170   2.4547   69.67 -0.2417  0.0629  0.3046   969.2839  0.161729 -460.174231 -460.166585 -460.165641 -460.206622  29.815 -1817.976404 -1830.064738 -1840.733646 -1688.535103
92633    gdb_92634                 CC1CC2CCCC=C12       3.03293    1.301420    0.997960   0.2033   92.68 -0.2245  0.0319  0.2564  1280.2986  0.208192 -351.169163 -351.160782 -351.159838 -351.201761  33.772 -2224.138507 -2239.321715 -2252.362607 -2068.853247
92634    gdb_92635                 CC1CC2COCC=C12       3.21140    1.309900    1.017900   1.5186   85.59 -0.2331  0.0241  0.2572  1221.4235  0.184205 -387.082829 -387.074696 -387.073751 -387.115282  32.183 -2033.629912 -2047.191009 -2059.045282 -1891.368602
92635    gdb_92636                 CC1CC2OCCC=C12       2.98500    1.389260    1.079460   1.2540   85.30 -0.2330  0.0181  0.2511  1187.9256  0.183973 -387.084046 -387.075824 -387.074880 -387.116622  32.436 -2034.393591 -2047.898839 -2059.753739 -1892.209464
92636    gdb_92637                 CC1OC2CCCC=C12       3.09872    1.351550    1.053940   1.6814   85.00 -0.2329  0.0208  0.2537  1205.6462  0.184136 -387.090338 -387.082162 -387.081218 -387.122853  32.282 -2038.341877 -2051.875991 -2063.730891 -1896.119472
92637    gdb_92638                 CC1OC2COCC=C12       3.27429    1.365900    1.079360   1.8597   78.04 -0.2399  0.0109  0.2508  1145.7256  0.160132 -423.002098 -422.994179 -422.993234 -423.034435  30.691 -1846.637250 -1858.554901 -1869.223182 -1717.418087
92638    gdb_92639                 CN1CC2OCCN=C12       3.13463    1.479750    1.121250   1.2539   78.33 -0.2219  0.0226  0.2445  1115.9348  0.161069 -419.186791 -419.178611 -419.177667 -419.219703  30.582 -1801.658660 -1813.411904 -1824.080812 -1672.440124
92639    gdb_92640                 OC1CC2CCCC=C12       3.09099    1.315330    1.005080   1.2507   85.89 -0.2254  0.0253  0.2507  1223.9460  0.184595 -387.092285 -387.084137 -387.083192 -387.124707  32.597 -2039.563637 -2053.115322 -2064.969594 -1897.282874
92640    gdb_92641                 OC1CC2COCC=C12       3.27643    1.324340    1.025360   2.0685   78.89 -0.2337  0.0174  0.2511  1165.1488  0.160619 -423.005997 -422.998103 -422.997158 -423.038260  30.994 -1849.083908 -1861.017246 -1871.685527 -1719.818309
92641    gdb_92642                 OC1CC2OCCC=C12       3.02827    1.402920    1.089310   1.3939   77.85 -0.2435  0.0060  0.2496  1130.6806  0.160689 -423.008130 -423.000298 -422.999353 -423.040343  31.041 -1850.422385 -1862.394629 -1873.062909 -1721.125410
92642    gdb_92643                 OC1CN2CCCN=C12       3.20167    1.411500    1.061430   2.7612   77.60 -0.2210  0.0228  0.2439  1142.6328  0.161720 -419.202205 -419.194037 -419.193093 -419.235027  30.813 -1811.331084 -1823.091858 -1833.760766 -1682.056072
92643    gdb_92644                  CC1CC2CCCCC12       2.76029    1.324930    1.057100   0.1008   91.96 -0.2692  0.0805  0.3497  1274.8433  0.232446 -352.373283 -352.364758 -352.363814 -352.405909  34.933 -2351.883024 -2368.752976 -2382.979860 -2183.244373
92644    gdb_92645                  CC1CC2CCCOC12       2.81839    1.432680    1.132800   1.2271   85.55 -0.2373  0.0828  0.3201  1187.8808  0.208271 -388.297226 -388.288918 -388.287974 -388.329739  33.417 -2167.823339 -2183.051728 -2196.092620 -2012.228718
92645    gdb_92646                  CC1CC2CCOCC12       2.85248    1.359180    1.084270   1.3641   84.78 -0.2396  0.0780  0.3176  1213.7941  0.208722 -388.289913 -388.281672 -388.280728 -388.322346  33.266 -2163.234366 -2178.504798 -2191.545690 -2007.589544
92646    gdb_92647                  CC1CC2COCCC12       2.89129    1.347760    1.088760   1.3688   85.20 -0.2401  0.0801  0.3203  1213.3311  0.208619 -388.291478 -388.283227 -388.282283 -388.323944  33.252 -2164.216418 -2179.480574 -2192.521466 -2008.592303
92647    gdb_92648                  CC1CC2COCOC12       2.95784    1.458680    1.168670   1.7437   78.29 -0.2523  0.0819  0.3342  1127.4828  0.184671 -424.221364 -424.213381 -424.212437 -424.253675  31.573 -1983.886019 -1997.540615 -2009.395515 -1841.279578
92648    gdb_92649                  CC1CC2OCCCC12       2.39956    1.589460    1.338550   1.2556   84.76 -0.2349  0.0777  0.3126  1108.6431  0.208361 -388.293342 -388.285114 -388.284170 -388.325688  33.347 -2165.386094 -2180.664684 -2193.705576 -2009.686679
92649    gdb_92650                  CC1CC2OCCOC12       2.46724    1.659910    1.380370   0.2896   77.85 -0.2284  0.0751  0.3035  1051.2831  0.184454 -424.211571 -424.203569 -424.202624 -424.243800  31.808 -1977.740823 -1991.383496 -2003.237769 -1835.082927
92650    gdb_92651                  CC1CC2OCOCC12       2.47022    1.664770    1.387220   1.8066   77.51 -0.2510  0.0763  0.3273  1046.2291  0.184699 -424.218486 -424.210550 -424.209606 -424.250684  31.537 -1982.080048 -1995.764137 -2007.619037 -1839.402699
92651    gdb_92652                  CC1OC2CCCCC12       2.66553    1.425180    1.143350   1.5205   84.98 -0.2365  0.0823  0.3188  1192.3387  0.208389 -388.300946 -388.292543 -388.291599 -388.333956  33.356 -2170.157673 -2185.326448 -2198.367340 -2014.874923
92652    gdb_92653                  CC1OC2CCCOC12       2.68722    1.555520    1.233000   1.5461   78.47 -0.2432  0.0869  0.3301  1104.7862  0.184095 -424.223429 -424.215266 -424.214322 -424.256087  31.897 -1985.181825 -1998.723469 -2010.578369 -1842.793130
92653    gdb_92654                  CC1OC2CCOCC12       2.78420    1.453410    1.167960   0.9429   77.89 -0.2358  0.0797  0.3155  1134.6663  0.184653 -424.217073 -424.208967 -424.208023 -424.249806  31.695 -1981.193378 -1994.770790 -2006.625690 -1838.851746
92654    gdb_92655                  CC1OC2COCCC12       2.42090    1.636440    1.364090   2.3562   77.36 -0.2341  0.0773  0.3114  1061.4687  0.184827 -424.216695 -424.208682 -424.207737 -424.249491  31.423 -1980.956179 -1994.591950 -2006.446222 -1838.654081
92655    gdb_92656                  CC1OC2COCOC12       2.74647    1.607730    1.287030   2.0961   71.14 -0.2507  0.0817  0.3323  1042.5968  0.160489 -460.144941 -460.137089 -460.136145 -460.177697  29.997 -1799.596666 -1811.555732 -1822.224640 -1670.384405
92656    gdb_92657                  CN1CC2OCCCC12       2.86648    1.458720    1.124770   1.4876   83.01 -0.2098  0.0860  0.2958  1168.9033  0.196114 -404.333078 -404.324827 -404.323882 -404.365633  32.533 -2041.716621 -2056.091597 -2068.538865 -1892.525728
92657    gdb_92658                  CN1CC2OCOCC12       3.00745    1.481030    1.142990   2.3241   75.80 -0.2148  0.0859  0.3006  1118.5685  0.172406 -440.254372 -440.246421 -440.245477 -440.286772  30.716 -1855.994664 -1868.780160 -1880.042064 -1719.821446
92658    gdb_92659                  OC1CC2CCCCC12       2.79104    1.341590    1.069540   1.6334   84.22 -0.2513  0.0701  0.3215  1214.8571  0.208965 -388.300131 -388.291876 -388.290931 -388.332566  33.703 -2169.646253 -2184.907899 -2197.948164 -2014.002686
92659    gdb_92660                  OC1CC2CCCOC12       2.24021    1.782970    1.457510   2.2797   77.23 -0.2280  0.0631  0.2911  1025.1791  0.184692 -424.212206 -424.203997 -424.203052 -424.244835  32.303 -1978.139291 -1991.652070 -2003.506343 -1835.732399
92660    gdb_92661                  OC1CC2CCOCC12       2.43925    1.676390    1.391950   2.6855   77.19 -0.2442  0.0701  0.3143  1036.7340  0.185566 -424.217948 -424.210207 -424.209262 -424.249970  31.495 -1981.742448 -1995.548901 -2007.403174 -1838.954658
92661    gdb_92662                  OC1CC2COCCC12       2.30561    1.765390    1.511260   2.5185   76.81 -0.2431  0.0687  0.3118  1008.1120  0.185893 -424.217867 -424.210109 -424.209165 -424.250272  31.124 -1981.691620 -1995.487405 -2007.342305 -1839.144165
92662    gdb_92663                  OC1CC2COCOC12       2.98104    1.504430    1.198350   2.4308   70.53 -0.2498  0.0761  0.3258  1060.8069  0.161668 -460.148834 -460.141361 -460.140417 -460.180660  29.925 -1802.039558 -1814.236451 -1824.905359 -1672.243714
92663    gdb_92664                  OC1CC2OCCCC12       2.47546    1.646230    1.422430   2.0014   77.69 -0.2430  0.0754  0.3184  1036.0308  0.185324 -424.222159 -424.214438 -424.213494 -424.253990  31.624 -1984.384888 -1998.203892 -2010.058792 -1841.477244
92664    gdb_92665                  OC1CC2OCCOC12       2.38862    1.768780    1.443850   1.7510   70.77 -0.2321  0.0582  0.2903   989.6440  0.160340 -460.129541 -460.121530 -460.120586 -460.162305  30.889 -1789.933027 -1801.792320 -1812.461228 -1660.725786
92665    gdb_92666                  OC1CC2OCOCC12       2.52176    1.741150    1.439160   2.7060   70.43 -0.2489  0.0711  0.3200   982.5075  0.161258 -460.147081 -460.139491 -460.138546 -460.179017  30.163 -1800.939535 -1813.063009 -1823.731289 -1671.212717
92666    gdb_92667                  OC1CN2CCOCC12       2.55934    1.738740    1.411440   1.9834   73.48 -0.2099  0.0709  0.2808   999.0181  0.173911 -440.252711 -440.245085 -440.244141 -440.284682  30.512 -1854.952372 -1867.941808 -1879.203712 -1718.509953
92667    gdb_92668               CC1CC=C(C#C)C1=O       3.21089    1.242430    0.939750   3.3376   85.23 -0.2403 -0.0549  0.1854  1236.7160  0.134695 -384.704483 -384.695758 -384.694814 -384.738185  32.444 -1796.899632 -1806.535033 -1816.017949 -1682.164004
92668    gdb_92669               CC1CC=C(C#N)C1=O       3.21113    1.243800    0.941070   6.2921   78.62 -0.2620 -0.0785  0.1835  1211.0138  0.124422 -400.808119 -400.799761 -400.798817 -400.841650  30.326 -1713.327983 -1722.304500 -1731.194420 -1604.862425
92669    gdb_92670               CN1CC=C(C1=O)C#C       3.47984    1.264500    0.938390   3.9888   82.48 -0.2428 -0.0463  0.1966  1207.6643  0.123577 -400.767400 -400.758747 -400.757803 -400.800754  31.500 -1687.776444 -1696.567845 -1705.457765 -1579.199817
92670    gdb_92671               CN1CC=C(C1=O)C#N       3.48949    1.264720    0.939220   7.0974   75.91 -0.2607 -0.0715  0.1892  1182.2254  0.113345 -416.870547 -416.862266 -416.861322 -416.903726  29.360 -1603.897944 -1612.033598 -1620.330522 -1501.588876
92671    gdb_92672               OC1CC=C(C#C)C1=O       3.38369    1.241490    0.932980   2.7997   78.03 -0.2505 -0.0663  0.1842  1188.4032  0.111407 -420.626732 -420.618465 -420.617521 -420.659749  30.881 -1611.776947 -1619.922014 -1628.218938 -1509.726413
92672    gdb_92673               OC1CC=C(C#N)C1=O       3.38163    1.242180    0.934100   4.7063   71.54 -0.2707 -0.0897  0.1810  1163.1220  0.101050 -436.729313 -436.721379 -436.720434 -436.762215  28.832 -1527.543276 -1535.008123 -1542.711424 -1431.797953
92673    gdb_92674                CC1C(O)CC=C1C#C       2.72084    1.320320    1.007360   1.1134   86.75 -0.2312 -0.0232  0.2081  1210.6519  0.158099 -385.876993 -385.867911 -385.866967 -385.910473  34.937 -1904.808590 -1915.997075 -1926.665983 -1776.562693
92674    gdb_92675                CC1C(O)CC=C1C#N       2.75629    1.325480    1.002390   5.4991   80.44 -0.2597 -0.0393  0.2204  1188.5219  0.147676 -401.981420 -401.972578 -401.971634 -402.014929  32.940 -1821.733301 -1832.183208 -1842.259120 -1699.882975
92675    gdb_92676                CC1CC=C(C#C)C1C       3.16029    1.153390    0.930150   0.7487   93.96 -0.2234 -0.0143  0.2091  1320.1939  0.181623 -349.950415 -349.941009 -349.940064 -349.984154  36.307 -2087.214788 -2099.977694 -2111.831966 -1946.016478
92676    gdb_92677                CC1CC=C(C#C)C1O       3.25838    1.169050    0.939760   1.7279   87.30 -0.2339 -0.0242  0.2096  1275.0903  0.158075 -385.876298 -385.867066 -385.866122 -385.910042  35.096 -1904.372471 -1915.466830 -1926.135738 -1776.292236
92677    gdb_92678                CC1CC=C(C#N)C1C       3.16220    1.156180    0.930810   4.5514   87.30 -0.2584 -0.0385  0.2199  1293.3219  0.171470 -366.056815 -366.047775 -366.046831 -366.090423  34.117 -2005.377574 -2017.480968 -2028.742872 -1870.474435
92678    gdb_92679                CC1CC=C(C#N)C1O       3.30249    1.173220    0.945960   3.5327   80.85 -0.2674 -0.0467  0.2207  1243.5961  0.147803 -401.982148 -401.973262 -401.972318 -402.015758  32.932 -1822.190127 -1832.612424 -1842.688336 -1700.403180
92679    gdb_92680                CC1CN=C(C#N)N1C       2.84132    1.360910    1.023320   5.2538   79.99 -0.2260 -0.0413  0.1847  1179.7397  0.148008 -398.153458 -398.144331 -398.143387 -398.187681  32.574 -1768.813584 -1779.084024 -1789.159936 -1647.051110
92680    gdb_92681                CC1N(C)CC=C1C#N       3.09514    1.225150    0.934510   4.2450   85.19 -0.2214 -0.0438  0.1775  1261.3346  0.159133 -382.091754 -382.082691 -382.081747 -382.125504  33.382 -1878.697940 -1889.897721 -1900.566629 -1750.261280
92681    gdb_92682                NC1C(O)CC=C1C#N       2.88466    1.314660    0.992410   2.6944   76.96 -0.2584 -0.0450  0.2134  1168.7533  0.137666 -418.030651 -418.022112 -418.021168 -418.064168  31.758 -1704.022025 -1713.772887 -1723.255803 -1588.554094
92682    gdb_92683                OC1CC=C(C#C)C1O       3.32702    1.183020    0.951870   2.2176   79.78 -0.2426 -0.0351  0.2075  1214.2157  0.135097 -421.803218 -421.794534 -421.793590 -421.836498  33.227 -1722.180880 -1731.841381 -1741.324297 -1606.924420
92683    gdb_92684                OC1CC=C(C#N)C1O       3.38466    1.167570    0.958600   4.1073   73.82 -0.2695 -0.0508  0.2186  1190.7915  0.123973 -437.900007 -437.891289 -437.890345 -437.933447  31.866 -1634.312678 -1643.062663 -1651.952583 -1525.533992
92684    gdb_92685                CC1=CCC(O)CC1=O       2.45927    1.463410    1.105760   3.1328   78.80 -0.2423 -0.0525  0.1897  1155.7258  0.159077 -423.071194 -423.062339 -423.061395 -423.104672  33.484 -1889.995612 -1901.325915 -1911.994823 -1761.492437
92685    gdb_92686              CC1CC(=O)C(C)=CN1       2.47608    1.461470    1.096650   4.8786   83.94 -0.2046 -0.0236  0.1810  1182.1933  0.171759 -403.200094 -403.191069 -403.190125 -403.233529  34.327 -1958.610584 -1970.722762 -1981.984666 -1823.342861
92686    gdb_92687              CC1CC=C(C)C(=O)C1       2.90803    1.239130    0.905900   3.2447   86.66 -0.2345 -0.0419  0.1926  1331.6240  0.182457 -387.148083 -387.138910 -387.137966 -387.181766  34.823 -2074.577384 -2087.485872 -2099.340772 -1933.087910
92687    gdb_92688              CC1CC=C(C)C(=O)N1       2.94583    1.299010    0.935460   3.8107   83.14 -0.2373 -0.0240  0.2132  1282.3998  0.171744 -403.214966 -403.205965 -403.205021 -403.248415  34.174 -1967.942898 -1980.070137 -1991.332041 -1832.683960
92688    gdb_92689              CC1CC=C(C)C(=O)O1       2.96041    1.340220    0.962150   4.4129   79.27 -0.2599 -0.0372  0.2227  1244.1280  0.158952 -423.090853 -423.082014 -423.081069 -423.124222  33.128 -1902.331812 -1913.672154 -1924.340435 -1773.760238
92689    gdb_92690              CC1CN=C(N)C(=N)O1       2.98771    1.404710    0.996580   1.3528   77.33 -0.2306 -0.0285  0.2021  1183.1832  0.149271 -435.303143 -435.294684 -435.293740 -435.335947  32.620 -1726.066416 -1736.755404 -1746.831316 -1603.157483
92690    gdb_92691              CC1CN=C(N)C(=O)C1       2.96672    1.302950    0.941210   1.1807   79.24 -0.2279 -0.0553  0.1726  1247.3895  0.160240 -419.256394 -419.247641 -419.246697 -419.289489  33.707 -1845.335169 -1856.728850 -1867.397758 -1716.231467
92691    gdb_92692              CC1CN=C(N)C(=O)N1       2.99908    1.365700    0.973900   2.1385   75.80 -0.2274 -0.0262  0.2011  1199.4772  0.149779 -435.327627 -435.319098 -435.318154 -435.360444  32.887 -1741.430346 -1752.075409 -1762.151321 -1618.529571
92692    gdb_92693              CC1CN=C(N)C(=O)O1       3.00581    1.409080    1.002080   2.0338   71.93 -0.2411 -0.0427  0.1984  1162.8745  0.137005 -455.201835 -455.193480 -455.192535 -455.234566  31.793 -1674.765673 -1684.631369 -1694.113658 -1558.548496
92693    gdb_92694                CC1=CCN(CC1=O)C       2.99644    1.286910    0.934860   3.2921   84.12 -0.2194 -0.0449  0.1745  1282.6618  0.170525 -403.177212 -403.168153 -403.167209 -403.210792  33.850 -1944.251923 -1956.342766 -1967.604670 -1809.075189
92694    gdb_92695                NC1=NCC(O)CC1=O       2.50047    1.557770    1.160290   1.0676   71.26 -0.2344 -0.0644  0.1700  1074.2573  0.136656 -455.179202 -455.170673 -455.169728 -455.212230  32.499 -1660.563262 -1670.319771 -1679.802060 -1544.532455
92695    gdb_92696                 CC1=CCC(O)CC1O       2.75130    1.218360    0.892990   2.6047   81.19 -0.2375  0.0221  0.2596  1324.5062  0.182228 -424.242837 -424.233421 -424.232477 -424.276557  36.218 -1997.360519 -2010.115895 -2021.970795 -1855.638239
92696    gdb_92697                 CC1CC(O)CC=C1C       2.66785    1.208000    0.886190   1.2777   88.42 -0.2302  0.0290  0.2593  1376.9156  0.206017 -388.318629 -388.309081 -388.308137 -388.352393  37.250 -2181.253914 -2195.704192 -2208.745084 -2026.444307
92697    gdb_92698               CC1CC=C(C)C(C)C1       2.63674    1.198250    0.880570   0.2344   95.79 -0.2250  0.0340  0.2590  1438.1763  0.229422 -352.394066 -352.384245 -352.383300 -352.428064  38.481 -2364.924544 -2380.981244 -2395.207501 -2197.146835
92698    gdb_92699               CC1CC=C(C)C(C)O1       2.68350    1.290550    0.937430   0.9840   89.23 -0.2323  0.0284  0.2607  1345.7307  0.204983 -388.319082 -388.309402 -388.308458 -388.353034  37.222 -2181.538176 -2195.905622 -2208.946514 -2026.846540
92699    gdb_92700               CC1CC=C(C)C(O)C1       2.71760    1.209370    0.887130   1.3416   88.47 -0.2319  0.0273  0.2592  1385.1454  0.205722 -388.318896 -388.309231 -388.308287 -388.352813  37.412 -2181.421459 -2195.798318 -2208.839210 -2026.707860
92700    gdb_92701               CC1=CCC(O)C1(C)C       1.96930    1.607530    1.308150   1.5879   86.81 -0.2340  0.0255  0.2595  1161.2848  0.204364 -388.315718 -388.305761 -388.304817 -388.349547  38.764 -2179.427236 -2193.620862 -2206.661754 -2024.658416
92701    gdb_92702               CC1=CCC(O)C1(C)O       2.25833    1.576230    1.169110   0.8150   80.23 -0.2328  0.0284  0.2611  1149.8147  0.180104 -424.243588 -424.233434 -424.232490 -424.277896  38.152 -1997.831779 -2010.124053 -2021.978953 -1856.478474
92702    gdb_92703               CC1CC=C(C)C1(C)C       2.18330    1.516940    1.140450   0.1958   94.10 -0.2244  0.0353  0.2598  1249.4952  0.227920 -352.389362 -352.379148 -352.378204 -352.423324  40.054 -2361.972741 -2377.782831 -2392.009715 -2194.172442
92703    gdb_92704               CC1CC=C(C)C1(C)O       2.22883    1.545030    1.152650   1.3579   87.14 -0.2304  0.0309  0.2613  1203.9719  0.204024 -388.318991 -388.308864 -388.307920 -388.353017  39.080 -2181.481073 -2195.568022 -2208.608914 -2026.835872
92704    gdb_92705               CC1=CCC(O)C11CC1       2.07533    1.760470    1.185780   1.6084   85.04 -0.2211  0.0267  0.2478  1137.0885  0.182488 -387.096034 -387.087093 -387.086149 -387.129388  34.949 -2041.916169 -2054.970238 -2066.825138 -1900.220244
92705    gdb_92706               CC1=CCC(O)C11CN1       2.11071    1.760610    1.189510   2.9278   81.68 -0.2248  0.0146  0.2395  1116.2455  0.171168 -403.137021 -403.128171 -403.127227 -403.170409  34.089 -1919.031709 -1931.253701 -1942.515605 -1783.734493
92706    gdb_92707               CC1=CCC(O)C11CO1       2.27860    1.743670    1.100700   2.7866   77.75 -0.2366  0.0105  0.2471  1122.9548  0.158371 -423.020684 -423.011893 -423.010949 -423.054147  33.398 -1858.300133 -1869.670596 -1880.339504 -1729.787544
92707    gdb_92708               CC1CC=C(C)C11CC1       2.04339    1.725200    1.195290   0.2072   91.83 -0.2124  0.0341  0.2465  1180.3356  0.205890 -351.168875 -351.159698 -351.158753 -351.202246  36.215 -2223.957784 -2238.641495 -2251.681760 -2069.157589
92708    gdb_92709               CC1CC=C(C)C11CN1       2.25013    1.708560    1.086240   1.4086   88.40 -0.2167  0.0290  0.2457  1189.6504  0.194800 -367.212162 -367.203131 -367.202187 -367.245521  35.263 -2102.516595 -2116.402742 -2128.850638 -1954.086244
92709    gdb_92710               CC1CC=C(C)C11CO1       2.26275    1.722270    1.089440   1.6571   84.73 -0.2306  0.0186  0.2492  1172.6132  0.182025 -387.096864 -387.087885 -387.086941 -387.130308  34.554 -2042.437001 -2055.467225 -2067.322125 -1900.797552
92710    gdb_92711               NC1=NCC(O)C11CO1       2.32162    1.825320    1.133120   1.7473   69.76 -0.2359  0.0101  0.2460  1055.2409  0.136923 -455.135490 -455.127299 -455.126355 -455.168060  31.673 -1633.133588 -1643.102196 -1652.585112 -1516.815382
92711    gdb_92712                CC1=CCC(O)C1C#C       2.04248    1.764160    1.062980   1.4264   83.56 -0.2367  0.0227  0.2594  1162.3391  0.157820 -385.873756 -385.864617 -385.863673 -385.907293  34.896 -1902.777343 -1913.930060 -1924.598968 -1774.567214
92712    gdb_92713                CC1=CCC(O)C1C#N       2.06037    1.756860    1.069840   4.6924   78.09 -0.2599  0.0002  0.2601  1137.5838  0.147445 -401.980110 -401.971256 -401.970312 -402.013674  32.980 -1820.911264 -1831.353641 -1841.429553 -1699.095452
92713    gdb_92714                CC1CC=C(C)C1C#C       2.00289    1.640790    1.052130   0.5395   90.21 -0.2343  0.0229  0.2573  1231.8396  0.181186 -349.946697 -349.937107 -349.936163 -349.980766  36.480 -2084.881710 -2097.529154 -2109.384054 -1943.890478
92714    gdb_92715                CC1CC=C(C)C1C#N       2.03600    1.645640    1.057170   3.9048   84.92 -0.2512  0.0056  0.2568  1205.9939  0.171028 -366.056175 -366.046960 -366.046016 -366.090105  34.323 -2004.975969 -2016.969548 -2028.231452 -1870.274887
92715    gdb_92716                CN1CC=C(C)C1C#N       1.95958    1.759010    1.011400   4.2827   82.68 -0.2255  0.0043  0.2298  1204.5136  0.158716 -382.087009 -382.077778 -382.076834 -382.121016  33.618 -1875.720410 -1886.814769 -1897.483677 -1747.445020
92716    gdb_92717                CC1=CCC(O)C1C=O       2.07194    1.775310    1.105030   2.6204   77.79 -0.2378 -0.0203  0.2174  1130.3703  0.157935 -423.051153 -423.042076 -423.041132 -423.085115  33.660 -1877.419704 -1888.610700 -1899.279608 -1749.220243
92717    gdb_92718                CC1CC=C(C)C1C=O       1.87032    1.690090    0.996060   2.7032   85.19 -0.2316 -0.0253  0.2062  1253.4746  0.181214 -387.124322 -387.114698 -387.113754 -387.159267  35.300 -2059.667143 -2072.292624 -2084.147524 -1918.969585
92718    gdb_92719                CC1CC=C(C)N1C=O       2.28514    1.565470    1.050430   3.4630   84.32 -0.2063  0.0043  0.2106  1194.2533  0.170895 -403.200527 -403.191402 -403.190458 -403.234380  34.028 -1958.882295 -1970.931723 -1982.193627 -1823.876871
92719    gdb_92720                CC1CN=C(C)N1C=O       2.28658    1.613690    1.052030   2.9866   79.29 -0.2391 -0.0138  0.2253  1169.2220  0.159416 -419.263491 -419.254467 -419.253523 -419.297380  32.981 -1849.788600 -1861.012226 -1871.681134 -1721.183141
92720    gdb_92721                CC1CN=C(N)N1C=O       2.37747    1.622080    1.074450   2.1905   75.82 -0.2200 -0.0085  0.2115  1130.1932  0.149177 -435.324930 -435.316316 -435.315372 -435.358207  32.289 -1739.737955 -1750.329679 -1760.405591 -1617.125834
92721    gdb_92722                CN1CC=C(C)C1C=O       2.08071    1.603300    0.982880   2.6612   82.92 -0.2123 -0.0275  0.1847  1238.0995  0.168786 -403.160487 -403.150801 -403.149857 -403.195541  34.630 -1933.756835 -1945.454230 -1956.716134 -1799.505049
92722    gdb_92723               CC1=CCC(O)C2CC12       3.09473    1.297840    1.021820   1.0913   84.63 -0.2192  0.0260  0.2452  1224.1961  0.183502 -387.097713 -387.089066 -387.088122 -387.130521  34.193 -2042.969756 -2056.208314 -2068.063214 -1900.931211
92723    gdb_92724               CC1=CCC(O)C2NC12       3.19733    1.301370    1.029250   1.9848   80.75 -0.2244  0.0163  0.2407  1201.1112  0.172347 -403.140780 -403.132310 -403.131366 -403.173544  33.237 -1921.390515 -1933.850961 -1945.112865 -1785.701734
92724    gdb_92725               CC1=CCC(O)C2OC12       3.26920    1.303000    1.036760   1.6887   76.90 -0.2357  0.0026  0.2382  1181.6645  0.159394 -423.023807 -423.015393 -423.014449 -423.056555  32.585 -1860.259843 -1871.866877 -1882.535785 -1731.298586
92725    gdb_92726               CC1CC=C(C)C2CC12       3.04073    1.286490    1.014990   0.3289   91.84 -0.2143  0.0312  0.2455  1280.5249  0.206926 -351.173890 -351.164978 -351.164034 -351.206914  35.440 -2227.104742 -2241.954743 -2254.995635 -2072.086801
92726    gdb_92727               CC1CC=C(C)C2NC12       3.14689    1.292550    1.023890   1.4231   88.47 -0.2183  0.0245  0.2428  1256.5918  0.195550 -367.215494 -367.206694 -367.205750 -367.248496  34.614 -2104.607455 -2118.638556 -2131.086452 -1955.953083
92727    gdb_92728               CC1CC=C(C)C2OC12       3.22112    1.296320    1.031460   1.6876   84.53 -0.2289  0.0107  0.2397  1236.0987  0.182741 -387.099693 -387.090965 -387.090021 -387.132698  33.883 -2044.212224 -2057.399953 -2069.254853 -1902.297299
92728    gdb_92729               NC1=NCC(O)C2OC12       3.30824    1.377870    1.086760   1.9872   70.00 -0.2293  0.0075  0.2369  1096.4643  0.137344 -455.133081 -455.125098 -455.124154 -455.165226  31.203 -1631.621919 -1641.721049 -1651.203965 -1515.037022
92729    gdb_92730              CC1=CCC(O)C(=O)C1       2.34909    1.414110    1.108720   1.4959   78.16 -0.2327 -0.0199  0.2128  1178.0483  0.158602 -423.061809 -423.052840 -423.051896 -423.095558  33.676 -1884.106440 -1895.365207 -1906.034115 -1755.773320
92730    gdb_92731              CC1=CCC(O)C(=O)N1       3.00423    1.327480    0.954950   3.9890   75.43 -0.2235 -0.0098  0.2137  1214.3196  0.148349 -439.145294 -439.136798 -439.135854 -439.178191  32.611 -1787.889858 -1798.556256 -1808.632168 -1665.399473
92731    gdb_92732              CC1=NCC(N)C(=O)O1       2.40291    1.567580    1.183790   3.0311   70.16 -0.2477 -0.0225  0.2252  1088.9577  0.136161 -455.188548 -455.179817 -455.178873 -455.221970  31.901 -1666.427961 -1676.057714 -1685.540630 -1550.644392
92732    gdb_92733              CC1=NCC(O)C(=O)N1       3.06996    1.350900    0.973290   3.2425   71.07 -0.2548 -0.0250  0.2298  1179.2349  0.136685 -455.203218 -455.194795 -455.193851 -455.236174  31.670 -1675.633518 -1685.456544 -1694.939460 -1559.557530
92733    gdb_92734              CC1=NCC(O)C(=O)O1       3.09073    1.388840    1.001120   1.9452   66.80 -0.2692 -0.0316  0.2376  1143.8502  0.123703 -475.075398 -475.067064 -475.066119 -475.108364  30.779 -1607.696256 -1616.686577 -1625.575870 -1498.364108
92734    gdb_92735                CC1CC=C(C)CC1=O       2.90965    1.233740    0.921720   2.6796   85.41 -0.2331 -0.0092  0.2238  1323.3772  0.181884 -387.142186 -387.132870 -387.131926 -387.176232  35.066 -2070.876964 -2083.695718 -2095.550618 -1929.615275
92735    gdb_92736                CC1CC=C(C)NC1=O       2.89528    1.313240    0.938090   3.1081   82.81 -0.2120  0.0025  0.2144  1277.8496  0.171440 -403.218148 -403.209075 -403.208131 -403.251717  34.412 -1969.939631 -1982.021689 -1993.283594 -1834.755995
92736    gdb_92737                CC1CN=C(C)OC1=O       2.38958    1.547630    1.164030   2.1018   73.51 -0.2673 -0.0188  0.2485  1119.6018  0.147211 -439.149516 -439.140735 -439.139791 -439.183023  32.213 -1790.539201 -1801.026759 -1811.102671 -1668.431597
92737    gdb_92738                CC1CN=C(N)NC1=O       2.99099    1.360780    0.969090   2.4278   74.98 -0.2354 -0.0022  0.2331  1198.2582  0.149705 -435.335276 -435.326719 -435.325775 -435.368304  32.644 -1746.230163 -1756.857655 -1766.933567 -1623.461792
92738    gdb_92739              CC1=CCN(C(=O)C1)C       2.98364    1.277310    0.914510   3.4520   83.32 -0.2337  0.0201  0.2538  1298.7405  0.171149 -403.205739 -403.196447 -403.195503 -403.240089  33.902 -1962.152872 -1974.097506 -1985.359410 -1827.459320
92739    gdb_92740              CC1=CCN(C(=O)N1)C       3.01082    1.354320    0.951030   3.2318   79.93 -0.2040  0.0204  0.2244  1243.0084  0.159947 -419.272496 -419.263127 -419.262183 -419.307706  33.677 -1855.439319 -1866.446454 -1877.115362 -1727.662799
92740    gdb_92741              NC1=NCC(O)C(=O)N1       3.09168    1.376040    0.983520   4.0383   67.73 -0.2404 -0.0144  0.2261  1138.6139  0.126143 -471.258236 -471.250030 -471.249086 -471.290830  31.361 -1561.553636 -1570.623652 -1579.513572 -1451.627865
92741    gdb_92742                NC1CN=C(N)NC1=O       2.47304    1.535360    1.133060   3.1982   71.40 -0.2334 -0.0071  0.2264  1092.0180  0.139226 -451.376100 -451.367766 -451.366822 -451.408852  31.984 -1623.243419 -1633.121665 -1642.604581 -1506.679229
92742    gdb_92743               CC1=CCC(O)C(O)C1       2.40962    1.355740    1.042880   2.3795   80.29 -0.2417  0.0197  0.2615  1233.7892  0.182942 -424.249413 -424.240309 -424.239364 -424.282787  35.557 -2001.487019 -2014.438177 -2026.292449 -1859.547620
92743    gdb_92744                 CC1CC(C)=CCC1O       2.32784    1.356840    1.041160   1.6211   87.71 -0.2356  0.0253  0.2609  1283.8572  0.205902 -388.322084 -388.312509 -388.311565 -388.355803  37.246 -2183.421958 -2197.855293 -2210.896185 -2028.584112
92744    gdb_92745                 CC1CC=C(C)CC1C       2.71885    1.194750    0.991450   0.2428   94.79 -0.2253  0.0365  0.2618  1363.7933  0.229294 -352.393239 -352.383366 -352.382422 -352.427192  38.561 -2364.405594 -2380.429664 -2394.656548 -2196.599647
92745    gdb_92746                 CC1CC=C(C)CC1O       2.87213    1.207050    1.010670   1.5790   87.86 -0.2353  0.0261  0.2614  1307.5970  0.206020 -388.322077 -388.312543 -388.311599 -388.355738  37.164 -2183.417565 -2197.876628 -2210.917520 -2028.543324
92746    gdb_92747                 CC1CN=C(C)OC1C       2.85755    1.290360    1.045290   1.9295   83.40 -0.2352  0.0383  0.2735  1258.9477  0.194075 -404.387043 -404.377473 -404.376529 -404.421022  36.119 -2075.580144 -2089.127436 -2101.575332 -1927.282824
92747    gdb_92748                 CC1OC(C)=NCC1O       2.37991    1.513260    1.128390   1.3460   76.47 -0.2426  0.0237  0.2663  1166.1273  0.170228 -440.314365 -440.304911 -440.303967 -440.348531  34.982 -1893.640812 -1905.483162 -1916.745066 -1758.575775
92748    gdb_92749                CC1=CCC(O)C=CC1       3.03700    1.166680    0.900230   1.5740   86.29 -0.2295  0.0155  0.2450  1336.3542  0.182482 -387.098953 -387.089779 -387.088834 -387.133051  35.185 -2043.747867 -2056.655727 -2068.510000 -1902.518809
92749    gdb_92750                CC1CC=C(C)CC=C1       3.05497    1.149450    0.913300   0.1830   94.05 -0.2248  0.0245  0.2493  1384.4027  0.206261 -351.175395 -351.166024 -351.165079 -351.209366  36.306 -2228.049143 -2242.611117 -2255.651382 -2073.625453
92750    gdb_92751              CC(=O)C1=CCC(O)C1       3.24761    1.053810    0.881950   3.4126   79.59 -0.2386 -0.0446  0.1939  1343.9523  0.157993 -423.061229 -423.052044 -423.051099 -423.095739  33.808 -1883.742485 -1894.865709 -1905.533990 -1755.886899
92751    gdb_92752              CC1CC(=CN1)C(C)=O       3.32711    1.048260    0.883390   4.4898   85.99 -0.1988 -0.0213  0.1775  1369.4905  0.170683 -403.191828 -403.182476 -403.181532 -403.226224  34.622 -1953.423594 -1965.330578 -1976.592482 -1818.758908
92752    gdb_92753              CC1CC(=CN1)C(N)=O       3.44409    1.049630    0.893440   4.1608   81.46 -0.1968 -0.0034  0.1935  1333.2391  0.160636 -419.260310 -419.251314 -419.250369 -419.294118  34.052 -1847.792494 -1859.033691 -1869.701971 -1719.136207
92753    gdb_92754              CC1CC=C(C1)C(C)=O       3.55397    0.976570    0.792540   3.0742   86.83 -0.2376 -0.0437  0.1939  1479.1507  0.181560 -387.137564 -387.128063 -387.127119 -387.172334  35.127 -2067.976617 -2080.679282 -2092.534182 -1927.169245
92754    gdb_92755              CC1CC=C(C1)C(N)=O       3.71811    0.977980    0.797800   3.6349   82.93 -0.2399 -0.0212  0.2187  1443.5618  0.171387 -403.208791 -403.199476 -403.198532 -403.243146  34.787 -1964.068029 -1975.998231 -1987.260135 -1829.377615
92755    gdb_92756              CC1CN=C(N1)C(C)=O       3.32707    1.125440    0.931520   1.8769   78.31 -0.2253 -0.0545  0.1709  1306.6483  0.158891 -419.251752 -419.242444 -419.241500 -419.286474  33.651 -1842.422272 -1853.467686 -1864.136594 -1714.339528
92756    gdb_92757              CC1CN=C(N1)C(N)=O       3.39684    1.142440    0.942300   1.7725   74.20 -0.2223 -0.0258  0.1964  1264.2782  0.149067 -435.326654 -435.317760 -435.316816 -435.360449  33.044 -1740.819780 -1751.235802 -1761.311714 -1618.532709
92757    gdb_92758              CC1CN=C(O1)C(C)=O       3.51666    1.111420    0.905320   2.9262   74.65 -0.2559 -0.0586  0.1973  1312.3460  0.146177 -439.128085 -439.118813 -439.117869 -439.163434  32.586 -1777.091055 -1787.270506 -1797.346418 -1656.139323
92758    gdb_92759              CC1CN=C(O1)C(N)=O       3.59484    1.127140    0.914650   3.2901   70.60 -0.2534 -0.0326  0.2208  1270.9113  0.136208 -455.201782 -455.192843 -455.191898 -455.236413  32.064 -1674.732415 -1684.231646 -1693.713934 -1559.707505
92759    gdb_92760       C[NH+]1CC=C(C1)C([O-])=O       3.35709    1.095470    0.926790  15.1641   75.68 -0.1686 -0.0123  0.1563  1274.7604  0.149001 -439.056455 -439.047874 -439.046929 -439.090570  31.323 -1732.142586 -1742.755645 -1752.830930 -1610.416507
92760    gdb_92761              NC(=O)C1=CCC(O)C1       3.39066    1.054030    0.883650   3.5026   75.76 -0.2408 -0.0225  0.2183  1311.8951  0.147851 -439.132428 -439.123472 -439.122528 -439.166508  33.412 -1779.816327 -1790.194071 -1800.269983 -1658.068286
92761    gdb_92762      [NH3+]C1CC=C(C1)C([O-])=O       3.33719    1.054220    0.894060   4.4448   74.93 -0.2494 -0.0414  0.2080  1306.1180  0.148784 -439.128028 -439.119448 -439.118504 -439.161786  32.285 -1777.055287 -1787.668975 -1797.744887 -1655.105188
92762    gdb_92763               CC1CC=C(C1)C1CC1       3.59613    0.953690    0.825230   0.3077   93.81 -0.2126  0.0334  0.2459  1499.6292  0.206787 -351.166467 -351.157431 -351.156487 -351.200488  35.069 -2222.446743 -2237.218932 -2250.259824 -2068.054428
92763    gdb_92764               CC1CC=C(C1)C1CN1       3.65750    0.959160    0.827320   1.7393   90.32 -0.2195  0.0194  0.2389  1467.7262  0.195765 -367.206545 -367.197708 -367.196764 -367.240330  34.009 -2098.991877 -2112.999761 -2125.447657 -1950.828845
92764    gdb_92765               CC1CC=C(C1)C1CO1       3.69361    0.963340    0.828890   1.7017   86.37 -0.2310  0.0129  0.2439  1446.7025  0.182790 -387.088949 -387.080158 -387.079214 -387.122821  33.321 -2037.470267 -2050.618463 -2062.473363 -1896.099392
92765    gdb_92766               CC1CN=C(N1)C1CO1       3.37174    1.137010    0.988290   2.3755   76.97 -0.2131  0.0204  0.2334  1255.8158  0.160087 -419.200703 -419.192134 -419.191190 -419.234389  31.920 -1810.388565 -1821.897708 -1832.566616 -1681.655722
92766    gdb_92767               CC1CN=C(O1)C1CC1       4.24649    0.993330    0.913620   1.1640   81.33 -0.2311  0.0289  0.2600  1365.7073  0.171859 -403.167033 -403.158309 -403.157365 -403.201679  32.226 -1937.864509 -1950.165568 -1961.427472 -1803.356700
92767    gdb_92768               CC1CN=C(O1)C1CN1       3.48445    1.143010    0.967490   2.9099   77.94 -0.2409  0.0158  0.2567  1268.2193  0.160851 -419.206213 -419.197727 -419.196783 -419.240252  31.220 -1813.846140 -1825.407366 -1836.076274 -1685.334807
92768    gdb_92769               CC1CN=C(O1)C1CO1       4.31879    0.997760    0.909000   2.4841   73.80 -0.2432  0.0033  0.2465  1325.1425  0.147647 -439.081082 -439.072553 -439.071609 -439.115974  30.577 -1747.596250 -1758.241940 -1768.317852 -1626.357746
92769    gdb_92770               CC1CN=C(O1)N1CC1       4.27875    1.073630    0.932240   1.5562   78.38 -0.2265  0.0430  0.2695  1302.7629  0.160188 -419.204053 -419.195492 -419.194548 -419.238378  31.219 -1812.490721 -1824.004883 -1834.673791 -1684.158855
92770    gdb_92771               OC1CC=C(C1)C1CC1       3.44319    1.021970    0.908510   1.0543   86.61 -0.2154  0.0328  0.2483  1367.9776  0.183275 -387.090423 -387.081695 -387.080751 -387.124216  33.743 -2038.395216 -2051.582945 -2063.437845 -1896.974767
92771    gdb_92772               OC1CC=C(C1)C1CN1       3.49412    1.028380    0.911780   2.2323   83.11 -0.2198  0.0197  0.2395  1336.1280  0.172215 -403.130255 -403.121704 -403.120760 -403.163892  32.704 -1914.785983 -1927.195601 -1938.457505 -1779.645017
92772    gdb_92773               OC1CC=C(C1)C1CO1       3.55192    1.027610    0.908860   2.0951   79.15 -0.2332  0.0129  0.2462  1319.5056  0.159285 -423.012520 -423.004038 -423.003094 -423.046201  31.982 -1853.177149 -1864.741512 -1875.410420 -1724.801358
92773    gdb_92774               OC1CN=C(C1)N1CC1       3.56373    1.097270    0.989490   1.6594   78.27 -0.2371  0.0152  0.2524  1254.3764  0.160297 -419.191114 -419.182732 -419.181787 -419.224520  31.706 -1804.371382 -1815.997868 -1826.666149 -1675.462835
92774    gdb_92775               CC1CC=C(C=O)C1=O       3.17136    1.188490    0.907560   3.9954   76.99 -0.2424 -0.0807  0.1616  1260.3735  0.135058 -421.880759 -421.872106 -421.871162 -421.914654  31.118 -1770.838556 -1780.518509 -1790.001425 -1655.968013
92775    gdb_92776               CN1CC=C(C1=O)C=O       3.22369    1.308230    0.941570   6.6014   75.22 -0.2439 -0.0732  0.1707  1195.0943  0.123693 -437.939940 -437.931349 -437.930405 -437.973647  30.178 -1659.370994 -1668.200674 -1677.090594 -1550.759854
92776    gdb_92777               OC1CC=C(C=O)C1=O       3.36908    1.181740    0.898980   2.3642   69.90 -0.2515 -0.0903  0.1611  1212.5438  0.111562 -457.802524 -457.794259 -457.793315 -457.835891  29.679 -1585.412156 -1593.557850 -1601.854774 -1483.325227
92777    gdb_92778                CC1C(O)CC=C1C=O       2.96158    1.216930    0.954290   4.2047   79.84 -0.2488 -0.0560  0.1928  1239.4104  0.158417 -423.053427 -423.044349 -423.043405 -423.087236  33.701 -1878.846660 -1890.037028 -1900.705936 -1750.551190
92778    gdb_92779                CC1CC=C(C=O)C1C       2.91369    1.201790    0.943760   3.3104   86.81 -0.2465 -0.0532  0.1933  1297.8063  0.182162 -387.129288 -387.120081 -387.119137 -387.163054  34.787 -2062.783353 -2075.670505 -2087.525405 -1921.345962
92779    gdb_92780                CC1CC=C(C=O)C1O       2.71073    1.389180    1.032430   3.5509   79.84 -0.2552 -0.0665  0.1886  1180.3138  0.159080 -423.057129 -423.048441 -423.047496 -423.090434  32.939 -1881.169698 -1892.604795 -1903.273075 -1752.557963
92780    gdb_92781                CC1CN=C(C=O)N1C       2.88782    1.323710    0.963030   2.9775   80.07 -0.2199 -0.0651  0.1548  1231.4015  0.158948 -419.231490 -419.222283 -419.221339 -419.265678  33.155 -1829.707685 -1840.816477 -1851.485385 -1701.289851
92781    gdb_92782                CC1NC=C(C=O)C1C       2.73976    1.319700    0.983050   5.2966   86.04 -0.2067 -0.0271  0.1796  1233.7531  0.171377 -403.183882 -403.174875 -403.173931 -403.217455  34.209 -1948.437408 -1960.560882 -1971.822786 -1813.256281
92782    gdb_92783                CC1NC=C(C=O)C1O       2.84284    1.392440    1.028980   5.1554   79.38 -0.2158 -0.0392  0.1765  1156.4809  0.148133 -439.114193 -439.105550 -439.104606 -439.147632  32.479 -1768.373700 -1778.947854 -1789.023766 -1646.223426
92783    gdb_92784                OC1CC=C(C=O)C1O       2.76476    1.436190    1.064520   3.0531   72.76 -0.2602 -0.0731  0.1871  1113.9029  0.135934 -458.986364 -458.978207 -458.977263 -459.019059  31.148 -1700.430791 -1710.421362 -1719.904278 -1584.551214
92784    gdb_92785                CC1CC=C(CC#C)C1       3.22877    0.932340    0.796730   0.6160   90.42 -0.2333  0.0228  0.2561  1505.5740  0.181602 -349.944042 -349.934594 -349.933650 -349.978730  35.670 -2083.215673 -2095.952224 -2107.807124 -1942.612869
92785    gdb_92786                CC1CC=C(CC#N)C1       3.28336    0.927260    0.797140   3.9713   85.43 -0.2494  0.0049  0.2543  1478.3705  0.171432 -366.052799 -366.043736 -366.042792 -366.087320  33.534 -2002.857498 -2014.946459 -2026.208363 -1868.527274
92786    gdb_92787                CC1CN=C(CC#C)O1       3.01909    1.125700    0.918800   1.6352   78.06 -0.2460  0.0199  0.2659  1307.1267  0.146626 -401.940816 -401.931745 -401.930801 -401.975652  32.935 -1796.253925 -1806.560133 -1816.636045 -1675.236304
92787    gdb_92788                CC1CN=C(CC#N)O1       3.05814    1.127730    0.919980   3.9319   73.29 -0.2610  0.0009  0.2619  1278.8537  0.136378 -418.047983 -418.039297 -418.038353 -418.082579  30.853 -1714.898011 -1724.556629 -1734.039545 -1600.107162
92788    gdb_92789                OC1CC=C(CC#C)C1       2.93452    1.072110    0.900030   1.6681   82.88 -0.2446  0.0142  0.2588  1334.4054  0.158198 -385.869181 -385.860119 -385.859175 -385.903515  34.280 -1899.906489 -1911.107525 -1921.776433 -1772.196485
92789    gdb_92790                OC1CC=C(CC#N)C1       2.98205    1.058010    0.894250   4.3194   77.97 -0.2609 -0.0034  0.2575  1315.9255  0.147955 -401.977240 -401.968544 -401.967600 -402.011390  32.190 -1819.110313 -1829.651837 -1839.727749 -1697.662221
92790    gdb_92791                CC1CC=C(C1)NC=O       3.25162    1.022260    0.801230   3.0003   85.85 -0.2119 -0.0007  0.2112  1435.0706  0.171746 -403.199476 -403.190448 -403.189504 -403.233962  33.467 -1958.222783 -1970.333079 -1981.594983 -1823.614573
92791    gdb_92792                CC1CC=C(CC=O)C1       3.32224    0.873890    0.754420   2.6239   86.31 -0.2347 -0.0259  0.2088  1555.8337  0.181547 -387.123327 -387.113844 -387.112900 -387.159036  34.441 -2059.042772 -2071.756732 -2083.611632 -1918.824631
92792    gdb_92793                CC1CN=C(C1)OC=O       5.62463    0.799740    0.723280   4.1385   75.21 -0.2661 -0.0235  0.2426  1540.7877  0.147245 -439.133993 -439.125082 -439.124138 -439.168682  31.604 -1780.798378 -1791.204360 -1801.280272 -1659.432490
92793    gdb_92794                CC1CN=C(CC=O)O1       4.96969    0.826610    0.753580   4.0996   74.04 -0.2498 -0.0214  0.2284  1503.3505  0.146309 -439.121150 -439.111971 -439.111027 -439.157030  31.910 -1772.739280 -1782.977090 -1793.053002 -1652.120755
92794    gdb_92795                CC1CN=C(NC=O)N1       3.15096    1.194080    0.943370   0.5616   76.03 -0.2137 -0.0119  0.2018  1251.2585  0.149653 -435.320901 -435.312421 -435.311477 -435.354297  31.473 -1737.209721 -1747.885531 -1757.961443 -1614.672273
92795    gdb_92796                CC1CN=C(NC=O)O1       4.49483    0.961180    0.843990   4.5751   72.47 -0.2402 -0.0082  0.2320  1358.8134  0.136314 -455.192457 -455.183715 -455.182771 -455.227253  30.843 -1668.880893 -1678.503744 -1687.986660 -1553.959523
92796    gdb_92797                OC1CC=C(C1)NC=O       3.28033    1.060160    0.883180   4.0500   78.42 -0.2211 -0.0079  0.2132  1310.5602  0.148260 -439.123856 -439.115217 -439.114273 -439.157919  32.119 -1774.437320 -1785.013984 -1795.089896 -1652.678611
92797    gdb_92798                OC1CC=C(CC=O)C1       3.03032    0.991160    0.854820   3.0208   78.86 -0.2438 -0.0333  0.2104  1379.2461  0.158057 -423.047675 -423.038559 -423.037615 -423.083067  33.108 -1875.237228 -1886.403751 -1897.072659 -1747.935105
92798    gdb_92799                OC1CN=C(C1)NC=O       3.33509    1.081300    0.896460   2.2493   73.06 -0.2520 -0.0222  0.2298  1277.3744  0.136953 -455.187913 -455.179467 -455.178523 -455.221621  30.981 -1666.029492 -1675.838086 -1685.321002 -1550.425392
92799    gdb_92800                OC1CN=C(C1)OC=O       4.59222    0.865310    0.805430   4.6224   68.02 -0.2633 -0.0246  0.2387  1393.5174  0.123548 -475.057219 -475.048618 -475.047674 -475.091886  30.300 -1596.288770 -1605.111546 -1614.001466 -1488.024014
92800    gdb_92801               CC1CC=C2C3CC3C12       2.81398    1.644740    1.307940   0.4425   87.98 -0.2198  0.0230  0.2427  1058.7885  0.184360 -349.912993 -349.905317 -349.904373 -349.944738  31.602 -2063.732146 -2077.580643 -2089.435543 -1921.282583
92801    gdb_92802               CC1CC=C2C3NC3C12       2.83533    1.688830    1.336160   1.5492   84.69 -0.2222  0.0149  0.2370  1026.9501  0.172701 -365.948591 -365.941027 -365.940083 -365.980253  30.869 -1937.466040 -1950.495637 -1961.757541 -1801.341768
92802    gdb_92803               CC1CC=C2C3OC3C12       2.86062    1.716490    1.356740   1.5184   80.30 -0.2361  0.0048  0.2409   999.6767  0.159988 -385.832516 -385.825056 -385.824111 -385.864127  30.091 -1876.898872 -1889.105177 -1899.773457 -1747.480161
92803    gdb_92804               CC1CN=C2C1C1CN21       3.26842    1.563420    1.276550   3.7980   79.81 -0.2367  0.0089  0.2456  1035.1160  0.161146 -382.015035 -382.007626 -382.006681 -382.046558  29.872 -1830.556077 -1842.793758 -1853.462038 -1700.721955
92804    gdb_92805               OC1CC=C2C3CC3C12       2.91320    1.703950    1.361010   0.8796   81.46 -0.2204  0.0219  0.2423   996.3143  0.160668 -385.838707 -385.831305 -385.830361 -385.870154  30.363 -1880.783780 -1893.026481 -1903.695389 -1751.262157
92805    gdb_92806               OC1CC=C2C3CN3C12       2.94770    1.753230    1.387530   2.5072   77.57 -0.2253  0.0089  0.2342   964.3055  0.148855 -401.870581 -401.863244 -401.862300 -401.901987  29.658 -1752.180831 -1763.575139 -1773.651051 -1629.010854
92806    gdb_92807               OC1CC=C2C3NC3C12       2.92902    1.777100    1.415720   3.0173   77.49 -0.2334  0.0025  0.2359   952.2852  0.149686 -401.878938 -401.871955 -401.871011 -401.909977  29.020 -1757.424923 -1769.041370 -1779.117282 -1634.024651
92807    gdb_92808               OC1CC=C2C3OC3C12       2.95740    1.791440    1.425550   2.6317   73.21 -0.2469 -0.0080  0.2389   931.7457  0.136874 -421.760755 -421.753809 -421.752865 -421.791820  28.410 -1695.534966 -1706.286077 -1715.768993 -1578.888573
92808    gdb_92809               OC1CN=C2C1C1CN21       3.39473    1.585540    1.309410   3.1166   72.95 -0.2436 -0.0025  0.2411   979.6623  0.137656 -417.940434 -417.933366 -417.932422 -417.971662  28.498 -1647.410045 -1658.083973 -1667.566889 -1530.505746
92809    gdb_92810                CC1CC=C2C=CCC12       2.80625    1.600610    1.191690   0.4325   91.77 -0.2032 -0.0102  0.1930  1105.1749  0.185226 -349.984299 -349.976584 -349.975639 -350.016183  31.478 -2108.477303 -2122.301326 -2134.155599 -1966.114964
92810    gdb_92811                OC1CC=C2C=CCC12       2.89224    1.634260    1.231140   1.3315   84.87 -0.2117 -0.0175  0.1943  1044.7028  0.161882 -385.912103 -385.904781 -385.903837 -385.943567  30.034 -1926.840431 -1939.133332 -1949.802240 -1797.329476
92811    gdb_92812               CC1CC=C2CC3C1C23       2.68429    1.745490    1.531630   0.7205   87.50 -0.2209 -0.0012  0.2197   993.0177  0.184639 -349.895134 -349.887695 -349.886751 -349.926434  31.250 -2052.525463 -2066.522679 -2078.377579 -1909.796659
92812    gdb_92813               CC1CC=C2CN3C1C23       2.71598    1.780400    1.553880   1.4637   83.96 -0.2236 -0.0102  0.2134   965.8122  0.172823 -365.927047 -365.919666 -365.918722 -365.958313  30.591 -1923.946987 -1937.091418 -1948.353322 -1787.574221
92813    gdb_92814               CC1CN=C2OC3C1C23       2.78865    1.849780    1.630490   3.5646   74.71 -0.2315 -0.0280  0.2034   910.2811  0.148539 -401.864431 -401.857364 -401.856420 -401.895502  29.003 -1748.321650 -1759.885386 -1769.961298 -1624.941458
92814    gdb_92815               OC1CC=C2CC3C1C23       2.75226    1.772270    1.556600   1.4377   80.33 -0.2275 -0.0101  0.2174   943.2652  0.160992 -385.821079 -385.813767 -385.812822 -385.852398  30.158 -1869.722051 -1882.021228 -1892.689508 -1740.120108
92815    gdb_92816               OC1CC=C2CN3C1C23       2.77948    1.845930    1.626090   2.5826   77.32 -0.2250 -0.0116  0.2134   905.3981  0.149236 -401.850592 -401.843497 -401.842553 -401.881632  29.263 -1739.637553 -1751.183719 -1761.259631 -1616.237908
92816    gdb_92817               OC1CN=C2NC3C1C23       2.84641    1.857400    1.659860   3.7969   72.09 -0.2356 -0.0380  0.1976   878.8657  0.137831 -417.906082 -417.899299 -417.898355 -417.936885  28.275 -1625.853856 -1636.706624 -1646.189540 -1508.682866
92817    gdb_92818               OC1CN=C2OC3C1C23       2.87621    1.887210    1.678470   3.6015   67.57 -0.2440 -0.0396  0.2044   856.4285  0.125303 -437.790985 -437.784322 -437.783378 -437.821737  27.454 -1565.900391 -1575.939908 -1584.829828 -1455.434962
92818    gdb_92819                CC1CC=C2CC=CC12       2.77770    1.630330    1.209140   0.2070   88.93 -0.2232  0.0243  0.2475  1097.4411  0.184745 -349.978986 -349.971203 -349.970258 -350.010921  31.638 -2105.143348 -2118.924701 -2130.778973 -1962.813011
92819    gdb_92820                CC1CN=C2CN=CN12       3.02308    1.645020    1.175410   3.0142   78.46 -0.2126 -0.0029  0.2097  1054.4704  0.150422 -398.158907 -398.151233 -398.150289 -398.191554  28.953 -1772.232881 -1783.415091 -1793.491003 -1649.481453
92820    gdb_92821                CC1CN=C2NC=NC12       2.86783    1.766950    1.301600   1.1708   76.30 -0.2322 -0.0056  0.2267   993.6752  0.151052 -398.154604 -398.147266 -398.146322 -398.186182  28.991 -1769.532709 -1780.925763 -1791.001675 -1646.110474
92821    gdb_92822                OC1CC=C2CC=CC12       2.85446    1.661880    1.233830   1.6293   81.95 -0.2342  0.0188  0.2530  1043.3136  0.161360 -385.906025 -385.898559 -385.897615 -385.937678  30.306 -1923.026431 -1935.228971 -1945.897879 -1793.634075
92822    gdb_92823                OC1CN=C2NC=CC12       2.94226    1.720970    1.278640   2.1741   73.84 -0.2121  0.0011  0.2132   983.0289  0.138836 -418.019774 -418.012551 -418.011607 -418.051248  28.885 -1697.196609 -1707.773274 -1717.256190 -1580.446677
92823    gdb_92824                OC1CN=C2NC=NC12       2.96553    1.819570    1.337740   2.1750   69.48 -0.2393 -0.0143  0.2250   936.7941  0.127677 -434.079641 -434.072666 -434.071722 -434.110873  27.509 -1586.159519 -1596.002626 -1604.892546 -1475.635104
92824    gdb_92825                 CC12CCC1=CCC2O       2.45486    1.659200    1.247900   1.2139   84.65 -0.2238  0.0206  0.2445  1091.1717  0.182739 -387.074939 -387.066347 -387.065403 -387.107449  34.300 -2028.678866 -2041.951937 -2053.806837 -1886.453324
92825    gdb_92826                 CC12CNC1=NCC2O       2.51869    1.711360    1.280680   2.2286   76.07 -0.2256  0.0243  0.2499  1034.1170  0.160478 -419.181647 -419.173344 -419.172399 -419.213943  32.466 -1798.430754 -1810.106814 -1820.775094 -1668.825673
92826    gdb_92827                 CC12COC1=NCC2O       2.55612    1.706450    1.284500   3.2318   71.62 -0.2468  0.0146  0.2614  1016.1271  0.147929 -439.055935 -439.047771 -439.046827 -439.088172  31.516 -1731.816281 -1742.691012 -1752.766924 -1608.911741
92827    gdb_92828                 CC12OCC1=CCC2O       2.46271    1.736000    1.276890   2.2124   77.15 -0.2373  0.0048  0.2421  1040.7916  0.158610 -422.992453 -422.984022 -422.983078 -423.024907  32.874 -1840.584926 -1852.181292 -1862.850200 -1711.439181
92828    gdb_92829                 CC1CC=C2CCC12C       2.20950    1.602570    1.452200   0.3699   91.25 -0.2200  0.0250  0.2451  1106.1442  0.206597 -351.149107 -351.140408 -351.139464 -351.181687  35.239 -2211.553187 -2226.536846 -2239.577738 -2056.256632
92829    gdb_92830                 CC1CC=C2CCC12O       2.25067    1.628370    1.463780   1.3496   84.31 -0.2316  0.0096  0.2412  1062.6364  0.182563 -387.074698 -387.066065 -387.065120 -387.107396  34.326 -2028.527637 -2041.774979 -2053.629252 -1886.420066
92830    gdb_92831                 CC1CC=C2COC12C       2.23929    1.669040    1.533950   1.3167   83.65 -0.2334  0.0075  0.2408  1045.2124  0.182336 -387.068214 -387.059626 -387.058682 -387.100761  33.870 -2024.458868 -2037.734449 -2049.589349 -1882.256544
92831    gdb_92832                 CC1CN=C2NCC12O       2.27471    1.692570    1.532690   2.3153   75.70 -0.2277  0.0119  0.2396  1002.4725  0.160561 -419.180195 -419.172015 -419.171071 -419.212397  32.318 -1797.519611 -1809.272854 -1819.941762 -1667.855544
92832    gdb_92833                 CC1CN=C2OCC12C       2.24101    1.671740    1.541910   3.7936   78.15 -0.2438  0.0182  0.2620  1026.0817  0.171702 -403.131593 -403.123283 -403.122339 -403.163919  32.530 -1915.625590 -1928.186437 -1939.448341 -1779.661960
92833    gdb_92834                 CC1CN=C2OCC12O       2.28362    1.698760    1.553230   2.6556   71.36 -0.2470 -0.0007  0.2463   982.8594  0.147765 -439.053426 -439.045318 -439.044374 -439.085642  31.503 -1730.241861 -1741.151732 -1751.227644 -1607.324143
92834    gdb_92835                 NC12COC1=NCC2O       2.60347    1.722560    1.296890   3.8662   68.14 -0.2476  0.0053  0.2530   990.4090  0.136893 -455.098715 -455.090524 -455.089580 -455.131105  31.198 -1610.056945 -1620.025553 -1629.508469 -1493.625787
92835    gdb_92836                 OC1CC=C2CCC12O       2.28851    1.646110    1.529100   2.6184   77.29 -0.2419 -0.0029  0.2390  1005.6143  0.158996 -422.999822 -422.991456 -422.990511 -423.032256  33.090 -1845.209040 -1856.846194 -1867.514475 -1716.050745
92836    gdb_92837                 OC1CN=C2NCC12O       2.31228    1.724660    1.595910   2.0146   68.72 -0.2358  0.0003  0.2361   945.7621  0.136973 -455.104281 -455.096361 -455.095417 -455.136247  31.103 -1613.549660 -1623.688323 -1633.171239 -1496.852438
92837    gdb_92838                 OC1CN=C2OCC12O       2.31882    1.736330    1.608960   1.7074   64.33 -0.2539 -0.0134  0.2405   927.5279  0.124261 -474.976957 -474.969143 -474.968199 -475.008898  30.226 -1545.923642 -1555.240268 -1564.130188 -1435.948297
92838    gdb_92839                 CC1CC=C2CCC2C1       3.42592    1.207370    0.953560   0.2451   92.94 -0.2248  0.0308  0.2555  1313.2693  0.208015 -351.167462 -351.159124 -351.158180 -351.199918  33.816 -2223.071114 -2238.281305 -2251.322197 -2067.696748
92839    gdb_92840                 CC1CC=C2CCC2O1       2.72869    1.522040    1.274220   1.1117   84.73 -0.2327  0.0167  0.2495  1098.5899  0.183731 -387.083790 -387.075609 -387.074665 -387.116292  32.567 -2034.232948 -2047.763925 -2059.618825 -1892.002386
92840    gdb_92841                 CC1CC=C2COC2C1       3.46957    1.241450    0.972750   1.7896   85.08 -0.2335  0.0184  0.2520  1253.0730  0.184218 -387.083233 -387.075156 -387.074212 -387.115543  32.130 -2033.883426 -2047.479663 -2059.334563 -1891.532382
92841    gdb_92842                 CC1CN=C2NCC2O1       2.92431    1.539040    1.277190   1.2839   76.73 -0.2301  0.0214  0.2515  1052.2717  0.161175 -419.192118 -419.184164 -419.183220 -419.224848  30.837 -1805.001401 -1816.896461 -1827.565369 -1675.668658
92842    gdb_92843                 CC1CN=C2OCC2C1       3.59269    1.265320    0.994500   3.6855   80.00 -0.2399  0.0286  0.2685  1214.3185  0.173398 -403.153413 -403.145524 -403.144579 -403.185599  31.047 -1929.317836 -1942.142865 -1953.404142 -1793.266355
92843    gdb_92844                 CC1CN=C2OCC2N1       3.59400    1.318210    1.028640   2.6176   76.38 -0.2182  0.0221  0.2403  1168.3924  0.162031 -419.188188 -419.180408 -419.179463 -419.220339  30.398 -1802.535290 -1814.539537 -1825.207818 -1672.839220
92844    gdb_92845                 CC1CN=C2OCC2O1       2.95315    1.547450    1.290530   2.3604   72.16 -0.2488  0.0111  0.2599  1030.2187  0.148730 -439.068170 -439.060399 -439.059455 -439.100710  29.756 -1739.493854 -1750.615196 -1760.691108 -1616.779449
92845    gdb_92846                 OC1CC=C2CCC2C1       3.48501    1.217060    0.959610   1.1415   85.57 -0.2298  0.0262  0.2560  1253.2404  0.184570 -387.091657 -387.083584 -387.082640 -387.123892  32.596 -2039.169562 -2052.768309 -2064.623209 -1896.771454
92846    gdb_92847                 OC1CC=C2COC2C1       3.53193    1.251180    0.978830   2.7739   77.79 -0.2385  0.0133  0.2518  1194.3537  0.160649 -423.006269 -422.998430 -422.997485 -423.038401  30.955 -1849.254590 -1861.222442 -1871.890722 -1719.906788
92847    gdb_92848                 OC1CN=C2OCC2C1       3.65099    1.276180    1.000720   2.9000   72.71 -0.2410  0.0238  0.2648  1155.8314  0.149784 -439.076328 -439.068661 -439.067716 -439.108356  29.890 -1744.613072 -1755.799675 -1765.874959 -1621.577382
92848    gdb_92849                CC1CC=C2CCC=C12       2.89183    1.479910    1.055030   0.0681   93.65 -0.1947  0.0018  0.1965  1195.9498  0.184673 -349.992705 -349.984469 -349.983525 -350.026092  32.004 -2113.752144 -2127.249235 -2139.104135 -1972.332951
92849    gdb_92850                CC1CN=C2OCC=C12       3.06930    1.552000    1.106370   3.8656   80.82 -0.2281 -0.0223  0.2058  1102.0917  0.150050 -401.977363 -401.969806 -401.968861 -402.009607  29.058 -1819.187497 -1830.443753 -1840.519038 -1696.543373
92850    gdb_92851                OC1CC=C2CCC=C12       2.95171    1.496390    1.051030   1.1166   86.90 -0.1987 -0.0039  0.1948  1150.7487  0.161066 -385.913147 -385.905186 -385.904242 -385.946063  30.829 -1927.495550 -1939.387473 -1950.056381 -1798.895738
92851    gdb_92852                OC1CN=C2NCC=C12       3.07687    1.561500    1.093740   2.0146   78.20 -0.2103 -0.0174  0.1929  1078.9311  0.138462 -418.022282 -418.014603 -418.013659 -418.054562  29.478 -1698.770402 -1709.060922 -1718.543838 -1582.526242
92852    gdb_92853                OC1CN=C2OCC=C12       3.13588    1.566840    1.110700   3.4130   73.88 -0.2334 -0.0314  0.2019  1053.7682  0.126256 -437.896554 -437.889195 -437.888251 -437.928674  27.938 -1632.145889 -1641.748659 -1650.638579 -1522.538892
92853    gdb_92854                 CC1CC=C2CCCC12       2.73462    1.493410    1.114530   0.3309   90.96 -0.2212  0.0284  0.2496  1189.4347  0.208767 -351.188116 -351.179926 -351.178982 -351.220628  33.190 -2236.031685 -2251.334747 -2264.375639 -2080.692460
92854    gdb_92855                 CC1CC=C2CCOC12       2.76273    1.606950    1.180110   1.3016   83.89 -0.2349  0.0189  0.2538  1112.4540  0.184596 -387.107921 -387.099773 -387.098829 -387.140754  31.693 -2049.375368 -2062.927052 -2074.781952 -1907.352511
92855    gdb_92856                 CC1CC=C2COCC12       2.82798    1.510930    1.129370   1.5632   83.60 -0.2329  0.0178  0.2507  1136.6136  0.184904 -387.103010 -387.095032 -387.094088 -387.135434  31.534 -2046.293671 -2059.952032 -2071.806932 -1904.014163
92856    gdb_92857                 CC1CN=C2OCCC12       2.83331    1.594740    1.184480   3.8411   78.88 -0.2408  0.0330  0.2737  1090.8629  0.174144 -403.177726 -403.170060 -403.169115 -403.209725  30.345 -1944.574462 -1957.539426 -1968.800702 -1808.405637
92857    gdb_92858                 CC1CN=C2OCCN12       2.92526    1.654710    1.199480   4.2577   75.84 -0.2115  0.0619  0.2735  1060.8161  0.162645 -419.230899 -419.223257 -419.222313 -419.262981  29.486 -1829.336827 -1841.427671 -1852.096579 -1699.597459
92858    gdb_92859                 CC1CN=C2OCOC12       2.87050    1.703940    1.257270   2.5349   71.63 -0.2548  0.0170  0.2718  1017.6037  0.149856 -439.095719 -439.088203 -439.087258 -439.127666  28.888 -1756.781099 -1768.062456 -1778.137740 -1633.694581
92859    gdb_92860                 OC1CC=C2CCCC12       2.81149    1.515660    1.145910   1.5967   83.99 -0.2327  0.0177  0.2504  1130.0936  0.185301 -387.115499 -387.107634 -387.106690 -387.147702  31.843 -2054.130631 -2067.859901 -2079.714801 -1911.712444
92860    gdb_92861                 OC1CC=C2CCOC12       2.75805    1.698960    1.278360   2.0183   77.15 -0.2342  0.0154  0.2496  1028.8673  0.161031 -423.028928 -423.021170 -423.020226 -423.061034  30.443 -1863.473317 -1875.491997 -1886.160905 -1734.109199
92861    gdb_92862                 OC1CC=C2COCC12       2.90803    1.535440    1.162020   1.8589   76.67 -0.2416  0.0069  0.2485  1077.2865  0.161415 -423.029780 -423.022116 -423.021172 -423.061924  30.190 -1864.007954 -1876.085620 -1886.754528 -1734.667682
92862    gdb_92863                 OC1CN=C2OCCC12       2.90953    1.624060    1.218880   2.9063   71.94 -0.2497  0.0227  0.2723  1032.3941  0.150602 -439.104016 -439.096663 -439.095719 -439.135743  29.027 -1761.987541 -1773.371182 -1783.447094 -1638.762971
92863    gdb_92864                 OC1CN=C2OCOC12       2.96656    1.726610    1.281670   2.4258   65.18 -0.2554  0.0154  0.2707   969.0316  0.125907 -475.014788 -475.007461 -475.006517 -475.046620  27.726 -1569.662935 -1579.285158 -1588.175078 -1459.619192
92864    gdb_92865               CC1CC=CC(=O)C1=O       2.14551    1.767430    1.211820   5.4167   75.70 -0.2329 -0.0858  0.1471  1063.3017  0.135929 -421.871500 -421.863198 -421.862254 -421.904691  30.814 -1765.028450 -1774.928659 -1784.411575 -1649.716141
92865    gdb_92866               CN1CC=CC(=O)C1=N       2.37593    1.822310    1.046990   5.1239   79.05 -0.2238 -0.0722  0.1515  1105.3091  0.137285 -418.043088 -418.034732 -418.033788 -418.076495  30.441 -1711.826354 -1721.692051 -1731.174967 -1596.289397
92866    gdb_92867               CN1CC=CC(=O)C1=O       2.37919    1.818750    1.044130   6.5322   74.61 -0.2403 -0.0747  0.1656  1093.1415  0.124791 -437.939003 -437.930774 -437.929830 -437.972248  29.742 -1658.783018 -1667.839856 -1676.729776 -1549.881969
92867    gdb_92868               OC1CC=CC(=O)C1=O       2.21041    1.798510    1.249430   4.3911   69.00 -0.2352 -0.0895  0.1457  1007.8014  0.112372 -457.793429 -457.785418 -457.784474 -457.826394  29.505 -1579.704962 -1588.010043 -1596.306967 -1477.365774
92868    gdb_92869                CC1C(O)CC=CC1=O       2.32370    1.552550    1.124220   4.1788   77.88 -0.2378 -0.0505  0.1873  1125.1097  0.159478 -423.063946 -423.055213 -423.054269 -423.097059  33.307 -1885.447427 -1896.854285 -1907.523194 -1756.715211
92869    gdb_92870                CC1CC=CC(=O)C1C       2.28271    1.519760    1.115000   3.5669   84.78 -0.2324 -0.0464  0.1860  1180.7136  0.182985 -387.138694 -387.129714 -387.128770 -387.172032  34.508 -2068.685702 -2081.715299 -2093.570199 -1926.979738
92870    gdb_92871                CC1CC=CC(=O)C1O       2.39550    1.555940    1.125910   2.5180   78.38 -0.2344 -0.0537  0.1807  1130.3195  0.159526 -423.064179 -423.055453 -423.054509 -423.097438  33.155 -1885.593636 -1897.004888 -1907.673796 -1756.953036
92871    gdb_92872                CC1CC=CC(=O)N1C       2.18182    1.812950    1.028250   4.0868   82.34 -0.2313 -0.0285  0.2028  1170.6549  0.172060 -403.199718 -403.190949 -403.190005 -403.232984  33.377 -1958.374640 -1970.647461 -1981.909365 -1823.000869
92872    gdb_92873                CC1N(C)CC=CC1=O       2.32732    1.584860    1.156000   3.6523   82.20 -0.2131 -0.0482  0.1649  1137.4735  0.170905 -403.169818 -403.160922 -403.159978 -403.203082  33.731 -1939.612121 -1951.805249 -1963.067153 -1804.237095
92873    gdb_92874                CC1NC=CC(=O)C1C       2.11566    1.785900    1.173080   5.0283   82.19 -0.2126 -0.0247  0.1879  1113.4227  0.172016 -403.195551 -403.186713 -403.185768 -403.228650  34.104 -1955.759810 -1967.989333 -1979.250610 -1820.281245
92874    gdb_92875                CC1NC=CC(=O)C1O       2.18843    1.837520    1.211360   5.0205   75.32 -0.2219 -0.0379  0.1839  1049.7112  0.148998 -439.127303 -439.119066 -439.118122 -439.159735  32.121 -1776.600343 -1787.429266 -1797.505178 -1653.818167
92875    gdb_92876                OC1CC=CC(=O)C1O       2.42893    1.590340    1.127480   1.8593   71.17 -0.2436 -0.0617  0.1820  1077.8223  0.136438 -458.990562 -458.982285 -458.981341 -459.023405  31.613 -1703.065074 -1712.980343 -1722.463259 -1587.278368
92876    gdb_92877               CC1CC=CC(=O)C=C1       2.67239    1.385340    1.090710   4.1521   85.32 -0.2418 -0.0631  0.1787  1165.6158  0.160637 -385.923986 -385.915661 -385.914717 -385.957092  31.854 -1934.297120 -1945.960630 -1956.629538 -1805.816535
92877    gdb_92878               CC1NC=CC(=O)C=C1       2.68570    1.428610    1.127780   5.8709   82.85 -0.2133 -0.0455  0.1678  1124.6038  0.149553 -401.978650 -401.970415 -401.969471 -402.011517  31.615 -1819.995101 -1830.825906 -1840.901818 -1697.741915
92878    gdb_92879               CN1CC=CC(=O)C=C1       3.32888    1.276700    0.983490   6.1408   85.62 -0.2072 -0.0425  0.1647  1199.5817  0.148992 -401.970742 -401.962317 -401.961372 -402.004317  31.166 -1815.032759 -1825.744338 -1835.819623 -1693.223850
92879    gdb_92880               OC1CC=CC(=O)C=C1       2.74218    1.400230    1.094390   2.7550   78.16 -0.2512 -0.0738  0.1774  1116.7945  0.137192 -421.847615 -421.839555 -421.838610 -421.880567  30.573 -1750.040397 -1760.092464 -1769.574752 -1634.578114
92880    gdb_92881               CC1(C)CC(O)CC=C1       2.42442    1.295900    1.058720   1.2570   87.52 -0.2409  0.0267  0.2677  1270.7635  0.205744 -388.314732 -388.305279 -388.304335 -388.348102  37.520 -2178.808512 -2193.318403 -2206.359295 -2023.751666
92881    gdb_92882               CC1(O)CC(O)CC=C1       2.48663    1.328520    1.070480   2.1570   80.51 -0.2475  0.0123  0.2598  1218.6450  0.181722 -424.243554 -424.234180 -424.233236 -424.276956  36.639 -1997.810443 -2010.592174 -2022.447074 -1855.888615
92882    gdb_92883               CC1CC(C)(C)N=CO1       2.65594    1.312710    1.113640   2.0875   83.53 -0.2431  0.0314  0.2745  1228.8316  0.193858 -404.383599 -404.374256 -404.373312 -404.417066  36.237 -2073.419003 -2087.108739 -2099.556635 -1924.800399
92883    gdb_92884               CC1CC=CC(C)(C)C1       2.39171    1.284680    1.050180   0.1920   94.74 -0.2358  0.0319  0.2677  1327.3878  0.229116 -352.390402 -352.380681 -352.379737 -352.423992  38.758 -2362.625351 -2378.744802 -2392.971686 -2194.591618
92884    gdb_92885               CC1CC=CC(C)(C)O1       2.36308    1.421610    1.130250   0.9600   88.06 -0.2408  0.0255  0.2663  1236.0463  0.204587 -388.317188 -388.307594 -388.306650 -388.350743  37.632 -2180.349674 -2194.771086 -2207.811978 -2025.408917
92885    gdb_92886               CC1CC=CC(C)(O)C1       2.43234    1.298280    1.054320   1.3128   87.48 -0.2420  0.0241  0.2661  1279.3120  0.205245 -388.317684 -388.308124 -388.307180 -388.351214  37.764 -2180.660918 -2195.103666 -2208.144558 -2025.704474
92886    gdb_92887                CC1=CCC(O)CC=C1       3.00637    1.163310    0.890220   1.3713   88.55 -0.2122 -0.0169  0.1953  1346.5680  0.183101 -387.108334 -387.099249 -387.098305 -387.142018  34.953 -2049.634529 -2062.598238 -2074.453138 -1908.145682
92887    gdb_92888                CC1CC=CC(C)=CC1       2.95648    1.154300    0.885540   0.4006   95.96 -0.2068 -0.0124  0.1944  1406.8583  0.206571 -351.183016 -351.173667 -351.172723 -351.216936  36.171 -2232.831389 -2247.407168 -2260.448060 -2078.375696
92888    gdb_92889                CC1C=CCC(O)C1=O       1.98747    1.748230    1.341800   1.3323   76.91 -0.2343 -0.0242  0.2102  1068.4263  0.159274 -423.055289 -423.046467 -423.045523 -423.088799  33.304 -1880.015081 -1891.366092 -1902.035000 -1751.531986
92889    gdb_92890                CC1C=CCN(C)C1=O       2.21089    1.748360    1.051150   3.2947   82.33 -0.2359  0.0152  0.2511  1176.5541  0.171685 -403.199340 -403.190236 -403.189291 -403.233507  33.534 -1958.137442 -1970.200047 -1981.461324 -1823.329056
92890    gdb_92891                CC1CC=CC(C)C1=O       2.28622    1.607490    1.021360   2.4732   84.14 -0.2344 -0.0100  0.2244  1220.9427  0.182305 -387.136702 -387.127497 -387.126553 -387.170628  34.796 -2067.435705 -2080.324112 -2092.179012 -1926.098715
92891    gdb_92892                CC1CC=CC(O)C1=O       2.34834    1.623680    1.041530   3.0801   76.71 -0.2498 -0.0238  0.2259  1161.3336  0.159123 -423.062951 -423.054255 -423.053311 -423.096211  33.094 -1884.823055 -1896.253132 -1906.922040 -1756.183083
92892    gdb_92893                CC1CC=CN(C)C1=O       2.28976    1.722810    1.024280   2.7190   82.59 -0.2109 -0.0009  0.2099  1186.5187  0.171562 -403.205892 -403.196786 -403.195842 -403.239814  33.784 -1962.248881 -1974.310231 -1985.572135 -1827.286755
92893    gdb_92894                CC1OC=NC(C)C1=O       2.06465    1.826230    1.205460   1.4694   72.63 -0.2355 -0.0353  0.2003  1080.7727  0.147014 -439.118445 -439.109524 -439.108579 -439.153728  32.202 -1771.041869 -1781.441575 -1791.516860 -1650.048721
92894    gdb_92895                CN1C=CCC(O)C1=O       2.33387    1.761960    1.043180   3.6351   75.22 -0.2227 -0.0129  0.2099  1125.9651  0.148482 -439.133739 -439.125200 -439.124256 -439.166983  31.992 -1780.638991 -1791.278406 -1801.354318 -1658.366352
92895    gdb_92896                CN1C=NCC(O)C1=N       2.32037    1.745990    1.223220   3.5310   75.74 -0.2384 -0.0171  0.2213  1059.7596  0.149446 -435.279015 -435.270519 -435.269575 -435.311943  31.924 -1710.925879 -1721.591649 -1731.667561 -1588.094757
92896    gdb_92897                CN1C=NCC(O)C1=O       2.35277    1.790630    1.056540   2.9741   70.71 -0.2537 -0.0303  0.2235  1097.1893  0.136915 -455.189109 -455.180585 -455.179641 -455.222763  30.991 -1666.779993 -1676.539641 -1686.022557 -1551.142007
92897    gdb_92898                CN1CC=CC(O)C1=O       2.31732    1.762220    1.038240   4.0991   74.41 -0.2435  0.0066  0.2500  1130.5447  0.148323 -439.125109 -439.116524 -439.115579 -439.158556  31.891 -1775.223589 -1785.834138 -1795.909423 -1653.078334
92898    gdb_92899                CN1CC=CN(C1=O)C       2.36421    1.794150    1.039950   2.8231   80.35 -0.2014  0.0150  0.2164  1151.9949  0.160087 -419.258995 -419.249638 -419.248694 -419.294127  32.862 -1846.967320 -1857.981985 -1868.650893 -1719.141854
92899    gdb_92900                OC1CC=CC(O)C1=O       2.37611    1.662220    1.053970   1.7509   69.63 -0.2626 -0.0386  0.2240  1103.9807  0.135712 -458.988750 -458.980454 -458.979510 -459.021590  31.662 -1701.928027 -1711.831374 -1721.314290 -1586.139439
92900    gdb_92901                 CC1C(O)CC=CC1O       2.11718    1.705390    1.314470   3.1640   79.20 -0.2397  0.0188  0.2586  1089.0820  0.183354 -424.242898 -424.233976 -424.233032 -424.275736  35.236 -1997.398798 -2010.464162 -2022.319062 -1855.123054
92901    gdb_92902                 CC1C=CCC(O)C1C       2.01800    1.681090    1.247990   1.4847   86.37 -0.2418  0.0208  0.2626  1156.5021  0.206619 -388.311793 -388.302475 -388.301530 -388.345036  36.838 -2176.964263 -2191.558867 -2204.599132 -2021.827723
92902    gdb_92903                 CC1C=CCC(O)C1O       2.40423    1.515820    1.103060   2.0231   79.81 -0.2401  0.0260  0.2661  1170.1085  0.182991 -424.242638 -424.233578 -424.232634 -424.275795  35.500 -1997.235645 -2010.214414 -2022.069314 -1855.160077
92903    gdb_92904                 CC1CC=CC(C)C1C       2.28631    1.421200    1.074500   0.2310   93.68 -0.2344  0.0300  0.2644  1284.3768  0.229606 -352.385662 -352.375956 -352.375011 -352.419278  38.376 -2359.650958 -2375.779822 -2390.006078 -2191.633541
92904    gdb_92905                 CC1CC=CC(C)C1O       2.37572    1.459580    1.096930   1.4537   86.86 -0.2444  0.0191  0.2635  1228.7017  0.206149 -388.316474 -388.307021 -388.306077 -388.349938  37.050 -2179.901633 -2194.411523 -2207.452415 -2024.903772
92905    gdb_92906                 CC1CC=CC(O)C1C       2.31622    1.435920    1.082890   1.6463   86.18 -0.2409  0.0156  0.2565  1230.4770  0.206249 -388.312031 -388.302605 -388.301661 -388.345429  37.112 -2177.113610 -2191.640443 -2204.681335 -2022.074334
92906    gdb_92907                 CC1CC=CC(O)C1O       2.41540    1.501710    1.103170   1.3208   79.71 -0.2476  0.0079  0.2555  1171.9656  0.182883 -424.242770 -424.233538 -424.232594 -424.276360  35.492 -1997.318476 -2010.189313 -2022.044214 -1855.514620
92907    gdb_92908                 CC1OC=NC(C)C1C       2.50314    1.471600    1.123970   2.1588   82.47 -0.2433  0.0256  0.2689  1191.2981  0.194542 -404.377809 -404.368485 -404.367541 -404.411317  35.743 -2069.785726 -2083.487385 -2095.935281 -1921.192850
92908    gdb_92909                 CC1OC=NC(C)C1O       2.59378    1.512940    1.144680   1.4629   75.77 -0.2481  0.0155  0.2636  1138.4919  0.170770 -440.306528 -440.297335 -440.296391 -440.340239  34.570 -1888.723024 -1900.729154 -1911.991058 -1753.372470
92909    gdb_92910                 OC1CC=CC(O)C1O       2.43043    1.534190    1.110670   1.8814   72.28 -0.2541  0.0027  0.2569  1117.1330  0.159764 -460.169381 -460.160511 -460.159567 -460.202753  34.032 -1814.932986 -1826.253248 -1836.922156 -1686.107270
92910    gdb_92911                CC1C=CCC(O)C=C1       2.79791    1.220430    0.964240   1.7673   86.47 -0.2410  0.0156  0.2566  1290.1506  0.183405 -387.095348 -387.086374 -387.085430 -387.129143  34.739 -2041.485697 -2054.519059 -2066.373959 -1900.066504
92911    gdb_92912                CC1CC=CC(C)C=C1       2.82883    1.198350    0.937730   0.0545   94.24 -0.2327  0.0235  0.2562  1363.2428  0.206752 -351.169528 -351.160238 -351.159294 -351.203822  36.003 -2224.367548 -2238.980350 -2252.021242 -2070.146543
92912    gdb_92913                CC1CC=CC(O)C=C1       3.05582    1.162940    0.893430   1.8050   86.21 -0.2424  0.0099  0.2523  1340.9968  0.183021 -387.094544 -387.085546 -387.084602 -387.128729  34.830 -2040.981180 -2053.999482 -2065.854382 -1899.806715
92913    gdb_92914                CC1OC=NC(C)C=C1       3.28925    1.235090    0.965770   2.1255   81.98 -0.2346 -0.0036  0.2310  1270.9465  0.170875 -403.156468 -403.147670 -403.146726 -403.189730  33.724 -1931.234876 -1943.489499 -1954.751403 -1795.858594
92914    gdb_92915                OC1CC=CC(O)C=C1       2.12555    1.731480    1.435680   2.6703   77.54 -0.2474 -0.0141  0.2333  1026.2780  0.160706 -423.019080 -423.010884 -423.009940 -423.051383  32.618 -1857.293608 -1869.037439 -1879.706347 -1728.053109
92915    gdb_92916                CC1CC(N=CO1)C#C       2.60208    1.379040    1.094830   2.3967   78.29 -0.2492  0.0183  0.2675  1159.3208  0.147683 -401.932603 -401.924082 -401.923138 -401.965752  32.340 -1791.100194 -1801.751531 -1811.827443 -1669.023965
92916    gdb_92917                CC1CC(N=CO1)C#N       2.63277    1.383260    1.095310   4.3901   73.17 -0.2718 -0.0012  0.2706  1134.5676  0.137366 -418.039935 -418.031764 -418.030819 -418.072942  30.281 -1709.847818 -1719.829604 -1729.311893 -1594.059858
92917    gdb_92918                CC1CC=CC(C1)C#C       2.37344    1.333050    1.013810   0.7112   89.82 -0.2431  0.0200  0.2631  1267.2015  0.182741 -349.944782 -349.935799 -349.934855 -349.978205  35.071 -2083.680030 -2096.708372 -2108.563272 -1942.283427
92918    gdb_92919                CC1CC=CC(C1)C#N       2.39051    1.339910    1.016750   4.1115   84.43 -0.2632  0.0015  0.2647  1240.2144  0.172558 -366.053934 -366.045321 -366.044377 -366.087202  32.940 -2003.569721 -2015.941061 -2027.202965 -1868.453228
92919    gdb_92920                CC1CC=CC(N1)C#N       2.44171    1.378620    1.032810   4.7609   80.99 -0.2422 -0.0018  0.2405  1206.6116  0.160947 -382.090026 -382.081501 -382.080556 -382.123235  32.505 -1877.613605 -1889.150985 -1899.819266 -1748.837463
92920    gdb_92921                CC1CC=CC(O1)C#C       2.42922    1.434770    1.055080   1.2432   82.98 -0.2499  0.0131  0.2631  1195.4945  0.158470 -385.864063 -385.855317 -385.854373 -385.897308  33.655 -1896.694898 -1908.094227 -1918.763135 -1768.301537
92921    gdb_92922                CC1CC=CC(O1)C#N       2.44145    1.444390    1.058610   3.9711   77.72 -0.2708 -0.0065  0.2643  1168.9697  0.148112 -401.971314 -401.962903 -401.961959 -402.004427  31.658 -1815.391695 -1826.112058 -1836.187970 -1693.292876
92922    gdb_92923                CN1CC=CC(C1)C#N       2.43805    1.414910    1.065890   4.5673   82.20 -0.2261 -0.0003  0.2257  1184.5349  0.160762 -382.084136 -382.075679 -382.074735 -382.117260  31.890 -1873.917577 -1885.497628 -1896.166536 -1745.088096
92923    gdb_92924                OC1CC=CC(C1)C#C       2.42793    1.336650    1.018140   1.3794   82.61 -0.2478  0.0152  0.2631  1214.6250  0.159255 -385.868769 -385.860044 -385.859099 -385.901983  33.870 -1899.647956 -1911.060462 -1921.728742 -1771.235141
92924    gdb_92925                OC1CC=CC(C1)C#N       2.44387    1.344790    1.022440   3.9795   77.28 -0.2683 -0.0034  0.2648  1186.9022  0.149000 -401.977491 -401.969120 -401.968175 -402.010570  31.771 -1819.267818 -1830.013282 -1840.088566 -1697.147664
92925    gdb_92926                CC1CC(C=O)N=CO1       2.92131    1.215870    0.909840   2.6503   73.60 -0.2455 -0.0261  0.2194  1262.3007  0.147274 -439.115379 -439.106808 -439.105864 -439.149134  31.355 -1769.117926 -1779.737261 -1789.813173 -1647.165944
92926    gdb_92927                CC1CC=CC(C1)C=O       2.69337    1.157180    0.902370   3.0426   85.47 -0.2364 -0.0264  0.2100  1343.3106  0.182620 -387.123498 -387.114444 -387.113500 -387.157707  33.974 -2059.150076 -2072.133237 -2083.988137 -1917.990671
92927    gdb_92928                CC1CC=CC(O1)C=O       2.79726    1.250530    0.955860   2.6494   77.98 -0.2360 -0.0285  0.2074  1254.4570  0.157948 -423.045046 -423.036194 -423.035250 -423.079104  32.717 -1873.587507 -1884.919692 -1895.588600 -1745.448286
92928    gdb_92929                CC1CC=CN(C1)C=O       3.26763    1.116280    0.865650   3.9665   84.98 -0.2150 -0.0010  0.2140  1345.3156  0.172503 -403.200884 -403.192307 -403.191363 -403.234065  32.651 -1959.106316 -1971.499619 -1982.761523 -1823.679206
92929    gdb_92930                OC1CC=CC(C1)C=O       2.76502    1.159560    0.905280   3.2762   78.30 -0.2403 -0.0299  0.2104  1288.0100  0.159108 -423.047489 -423.038702 -423.037758 -423.081475  32.764 -1875.120511 -1886.493484 -1897.162392 -1746.936110
92930    gdb_92931                OC1CC=CN(C1)C=O       3.32915    1.125090    0.871100   3.8028   77.74 -0.2197 -0.0053  0.2144  1286.0002  0.148984 -439.124235 -439.115897 -439.114953 -439.157223  31.467 -1774.675146 -1785.440690 -1795.516602 -1652.241865
92931    gdb_92932                OC1CN=CN(C1)C=O       3.42408    1.137000    0.881580   3.6326   72.85 -0.2482 -0.0245  0.2237  1255.7131  0.137340 -455.177291 -455.169007 -455.168063 -455.210367  30.500 -1659.364092 -1669.274341 -1678.757257 -1543.363406
92932    gdb_92933                CC1(C=CCC1O)C#C       2.24078    1.541580    1.308480   1.4641   82.28 -0.2460  0.0066  0.2526  1087.2239  0.157753 -385.864931 -385.855869 -385.854925 -385.898115  35.301 -1897.239576 -1908.440612 -1919.109520 -1768.807936
92933    gdb_92934                CC1(C=CCC1O)C#N       2.24020    1.555230    1.317700   4.1144   76.94 -0.2716 -0.0115  0.2601  1062.1398  0.147522 -401.973654 -401.964943 -401.963999 -402.006711  33.170 -1816.860066 -1827.392177 -1837.468089 -1694.726106
92934    gdb_92935                CC1CC=CC1(C)C#C       2.19750    1.498980    1.218430   0.7415   89.55 -0.2426  0.0176  0.2602  1161.4501  0.181194 -349.939556 -349.930188 -349.929244 -349.972968  36.673 -2080.400668 -2093.187419 -2105.042319 -1938.997162
92935    gdb_92936                CC1CC=CC1(C)C#N       2.19241    1.512980    1.227120   4.2348   83.98 -0.2619 -0.0001  0.2618  1135.5572  0.171055 -366.048815 -366.039811 -366.038867 -366.082073  34.521 -2000.357502 -2012.483486 -2023.745390 -1865.234734
92936    gdb_92937                CC1CC=CC1(N)C#N       2.23270    1.524600    1.232770   4.4976   81.09 -0.2513 -0.0076  0.2437  1112.5438  0.159892 -382.091553 -382.082523 -382.081579 -382.124962  34.217 -1878.571811 -1889.792299 -1900.461207 -1749.921171
92937    gdb_92938                CC1CC=CC1(O)C#C       2.29775    1.526450    1.219520   0.9645   83.09 -0.2477  0.0034  0.2511  1118.3329  0.157303 -385.866010 -385.856735 -385.855791 -385.899518  35.596 -1897.916658 -1908.984034 -1919.652942 -1769.688332
92938    gdb_92939                CC1CC=CC1(O)C#N       2.29084    1.541450    1.228460   3.8109   77.60 -0.2699 -0.0172  0.2527  1092.4259  0.147060 -401.973376 -401.964495 -401.963551 -402.006647  33.482 -1816.685618 -1827.111053 -1837.186965 -1694.685946
92939    gdb_92940                CC1NC=NC1(C)C#C       2.29013    1.531500    1.329800   3.0933   81.67 -0.2255  0.0215  0.2470  1087.4241  0.158570 -382.050430 -382.041352 -382.040408 -382.083670  35.100 -1852.766758 -1863.957126 -1874.626034 -1724.010069
92940    gdb_92941                CC1NC=NC1(C)C#N       2.29344    1.549590    1.339730   5.7949   76.29 -0.2426  0.0031  0.2457  1060.9300  0.148266 -398.159035 -398.150279 -398.149334 -398.192154  33.057 -1772.313202 -1782.816447 -1792.891732 -1649.857958
92941    gdb_92942                CC1OC=NC1(C)C#C       2.30799    1.519030    1.290440   1.8209   77.67 -0.2526  0.0141  0.2667  1082.4569  0.146111 -401.933167 -401.924212 -401.923268 -401.966670  33.902 -1791.454109 -1801.833108 -1811.909020 -1669.600019
92942    gdb_92943                CC1OC=NC1(C)C#N       2.30595    1.529040    1.301850   4.2754   72.44 -0.2733 -0.0055  0.2678  1057.4935  0.135772 -418.040085 -418.031442 -418.030498 -418.073605  31.847 -1709.941945 -1719.627546 -1729.110462 -1594.475896
92943    gdb_92944                CN1CC=CC1(C)C#N       2.08876    1.624250    1.423120   3.5432   81.18 -0.2263 -0.0064  0.2199  1063.3167  0.158587 -382.082904 -382.073804 -382.072860 -382.116311  34.015 -1873.144485 -1884.321048 -1894.989956 -1744.492590
92944    gdb_92945                NC1(C=CCC1O)C#N       2.30466    1.534070    1.249720   4.2026   74.21 -0.2668 -0.0182  0.2487  1063.6829  0.136729 -418.020383 -418.011691 -418.010747 -418.053972  32.425 -1697.578762 -1707.233616 -1716.716532 -1582.156012
92945    gdb_92946                NC1CC=CC1(N)C#N       2.25285    1.570060    1.321410   4.8603   77.06 -0.2471 -0.0075  0.2395  1056.7927  0.149259 -398.135772 -398.126977 -398.126033 -398.168836  33.592 -1757.715460 -1768.194233 -1778.270145 -1635.225703
92946    gdb_92947                OC1CC=CC1(O)C#C       2.35821    1.528880    1.243640   1.3629   76.21 -0.2514 -0.0060  0.2453  1069.8363  0.134089 -421.793455 -421.784546 -421.783602 -421.827043  33.878 -1716.054510 -1725.573821 -1735.056737 -1600.991322
92947    gdb_92948                OC1CC=CC1(O)C#N       2.30220    1.538120    1.305190   4.0081   70.27 -0.2736 -0.0184  0.2552  1033.7593  0.123931 -437.898803 -437.890273 -437.889329 -437.932301  31.644 -1633.557157 -1642.425114 -1651.315034 -1524.814867
92948    gdb_92949                CC1(C=O)C=CCC1O       2.40257    1.438140    1.220970   3.1839   77.32 -0.2420 -0.0313  0.2107  1108.2349  0.157703 -423.044863 -423.035746 -423.034802 -423.078775  34.087 -1873.472673 -1884.638568 -1895.307476 -1745.241836
92949    gdb_92950                CC1CC=CC1(C)C=O       2.14323    1.503070    1.198910   2.7835   83.54 -0.2378 -0.0175  0.2203  1163.3314  0.181190 -387.117430 -387.108034 -387.107090 -387.151624  35.391 -2055.342351 -2068.110904 -2079.965804 -1914.173534
92950    gdb_92951                CC1CC=CC1(O)C=O       2.03693    1.558000    1.343400   3.1465   77.06 -0.2477 -0.0335  0.2142  1091.9602  0.157472 -423.047677 -423.038485 -423.037541 -423.081605  34.266 -1875.238483 -1886.357315 -1897.026223 -1747.017686
92951    gdb_92952                CC1OC=NC1(C)C=O       2.10873    1.553010    1.420160   2.0794   72.15 -0.2470 -0.0322  0.2147  1053.9603  0.146240 -439.116544 -439.107583 -439.106639 -439.150742  32.642 -1769.848974 -1780.223580 -1790.299492 -1648.174979
92952    gdb_92953                OC1CC=CC1(O)C=O       2.10794    1.703640    1.402620   2.6636   69.07 -0.2446 -0.0371  0.2075  1006.3738  0.134565 -458.974294 -458.965690 -458.964746 -459.008056  32.266 -1692.856757 -1702.566831 -1712.049747 -1577.646732
92953    gdb_92954                 CC1CC=CC11CCC1       2.48444    1.519520    1.145950   0.1667   90.94 -0.2302  0.0290  0.2592  1186.2113  0.207180 -351.162761 -351.154190 -351.153246 -351.195707  34.350 -2220.121194 -2235.185175 -2248.226068 -2065.054308
92954    gdb_92955                 CC1CC=CC11CCO1       2.54721    1.581440    1.180030   1.6306   83.71 -0.2349  0.0157  0.2506  1128.7503  0.183293 -387.090344 -387.081925 -387.080981 -387.123526  32.729 -2038.345642 -2051.727272 -2063.582172 -1896.541786
92955    gdb_92956                 CC1CC=CC11COC1       2.57060    1.530220    1.151910   1.9923   83.18 -0.2419  0.0162  0.2580  1136.4747  0.183326 -387.081805 -387.073329 -387.072385 -387.115375  32.542 -2032.987343 -2046.333204 -2058.188104 -1891.426960
92956    gdb_92957                 CC1OC=NC11CCC1       2.75368    1.518970    1.199650   1.5999   79.09 -0.2392  0.0266  0.2658  1103.8717  0.172111 -403.161791 -403.153581 -403.152637 -403.194915  31.685 -1934.575106 -1947.198705 -1958.460609 -1799.112229
92957    gdb_92958                 CC1OC=NC11COC1       2.79645    1.525350    1.194580   2.3247   71.62 -0.2498  0.0132  0.2631  1062.6741  0.148449 -439.078486 -439.070487 -439.069543 -439.111943  29.743 -1745.967236 -1756.945506 -1767.021418 -1623.828257
92958    gdb_92959                 OC1CC=CC11CCC1       2.74302    1.449780    1.200910   1.3855   83.75 -0.2405  0.0182  0.2587  1128.3579  0.183725 -387.088966 -387.080636 -387.079692 -387.121787  33.056 -2037.480935 -2050.918413 -2062.773313 -1895.450548
92959    gdb_92960                 OC1CC=CC11CCO1       2.75383    1.523390    1.249570   1.6977   76.67 -0.2327  0.0016  0.2343  1068.9864  0.159827 -423.014572 -423.006397 -423.005453 -423.047680  31.431 -1854.464798 -1866.221806 -1876.890714 -1725.729444
92960    gdb_92961                 OC1CC=CC11COC1       2.80156    1.455210    1.211300   2.7925   76.11 -0.2443  0.0047  0.2490  1081.8049  0.160032 -423.007520 -422.999420 -422.998476 -423.040489  31.147 -1850.039604 -1861.843676 -1872.512584 -1721.217026
92961    gdb_92962                CC(=O)C1C=CCC1O       2.36949    1.545780    1.141460   3.1390   76.72 -0.2365 -0.0283  0.2082  1132.7280  0.158750 -423.057714 -423.048899 -423.047955 -423.091620  33.060 -1881.536791 -1892.892194 -1903.561102 -1753.302189
92962    gdb_92963                CC1CC=CC1C(C)=O       2.70975    1.297780    1.100420   2.7066   83.47 -0.2344 -0.0090  0.2254  1211.1136  0.181525 -387.127101 -387.117701 -387.116757 -387.161570  34.974 -2061.410991 -2074.177034 -2086.031934 -1920.414738
92963    gdb_92964                CC1CC=CC1C(N)=O       2.75829    1.317300    1.117410   3.4918   79.82 -0.2354  0.0258  0.2613  1171.9538  0.171226 -403.199161 -403.189848 -403.188904 -403.233582  34.681 -1958.025118 -1969.956574 -1981.218478 -1823.376119
92964    gdb_92965                CC1CC=CN1C(C)=O       2.61892    1.446620    1.028010   3.0024   83.95 -0.2057  0.0025  0.2082  1206.0908  0.170892 -403.203419 -403.194258 -403.193314 -403.237429  34.078 -1960.697051 -1972.723889 -1983.985793 -1825.790146
92965    gdb_92966                CC1CC=CN1C(N)=O       2.69149    1.456560    1.037130   3.0971   79.92 -0.2028  0.0103  0.2131  1171.0691  0.160585 -419.264907 -419.256077 -419.255133 -419.298482  33.465 -1850.677153 -1862.022516 -1872.691424 -1721.874656
92966    gdb_92967                CC1CN=CN1C(N)=O       2.70223    1.474120    1.035090   1.6505   74.87 -0.2347 -0.0063  0.2284  1149.8059  0.149301 -435.326114 -435.317383 -435.316439 -435.359809  32.302 -1740.480925 -1750.999231 -1761.075143 -1618.131103
92967    gdb_92968         CC1NC=[NH+]C1C([O-])=O       2.72112    1.505460    1.107620   5.3847   68.42 -0.2377  0.0011  0.2388  1082.6560  0.137563 -455.198685 -455.190515 -455.189571 -455.231920  30.419 -1672.789019 -1682.770805 -1692.253721 -1556.888107
92968    gdb_92969                CC1OC=NC1C(C)=O       2.62417    1.483280    1.080910   1.3831   71.87 -0.2384 -0.0188  0.2196  1129.7184  0.146528 -439.122956 -439.113986 -439.113042 -439.157703  32.254 -1773.872562 -1784.241520 -1794.317432 -1652.543069
92969    gdb_92970                CC1OC=NC1C(N)=O       2.70362    1.507770    1.114340   2.1340   68.37 -0.2386  0.0082  0.2468  1082.8355  0.136888 -455.199739 -455.191179 -455.190235 -455.233656  31.455 -1673.450414 -1683.187471 -1692.670387 -1557.977463
92970    gdb_92971                CN1CC=CC1C(C)=O       2.44894    1.361300    1.113210   2.9689   81.35 -0.2082 -0.0158  0.1924  1191.4458  0.169301 -403.164026 -403.154555 -403.153611 -403.198933  34.299 -1935.977589 -1947.809899 -1959.071803 -1801.633560
92971    gdb_92972         C[NH+]1CC=CC1C([O-])=O       2.54617    1.440190    1.112150   5.1361   73.45 -0.2337 -0.0043  0.2294  1130.1701  0.148150 -439.120680 -439.112308 -439.111364 -439.154043  31.075 -1772.444351 -1783.188560 -1793.264472 -1650.246386
92972    gdb_92973                NC(=O)C1C=CCC1O       2.37912    1.640500    1.152530   4.1218   73.13 -0.2418  0.0015  0.2432  1080.3102  0.148609 -439.129819 -439.121313 -439.120368 -439.163494  32.506 -1778.179156 -1788.839279 -1798.914563 -1656.176974
92973    gdb_92974        [NH3+]C1CC=CC1C([O-])=O       2.79630    1.407440    1.043240   6.2416   72.84 -0.2426  0.0047  0.2473  1140.9281  0.149688 -439.130191 -439.122223 -439.121279 -439.163065  30.699 -1778.412589 -1789.410312 -1799.486224 -1655.907772
92974    gdb_92975                 CC1CC=CC1C1CC1       2.57233    1.346690    0.975110   0.1268   90.80 -0.2343  0.0292  0.2634  1293.0801  0.206824 -351.157092 -351.148162 -351.147217 -351.190775  34.908 -2216.563846 -2231.402551 -2244.442816 -2061.959433
92975    gdb_92976                 CC1CC=CC1C1CO1       2.92787    1.328080    1.080780   1.7352   83.09 -0.2385  0.0254  0.2639  1192.6140  0.183032 -387.077576 -387.068996 -387.068052 -387.110991  32.962 -2030.333607 -2043.614208 -2055.469108 -1888.675961
92976    gdb_92977                 CC1CC=CC1N1CC1       3.00459    1.278560    1.014670   1.0888   88.00 -0.2262  0.0255  0.2518  1252.8692  0.195028 -367.191722 -367.183036 -367.182092 -367.225155  33.767 -2089.690311 -2103.792948 -2116.240845 -1941.306396
92977    gdb_92978                 CC1OC=NC1C1CC1       2.99437    1.290730    0.983630   1.7055   79.00 -0.2433  0.0257  0.2690  1229.9948  0.171999 -403.153297 -403.144752 -403.143808 -403.187428  32.104 -1929.245045 -1941.658428 -1952.920332 -1794.414069
92978    gdb_92979                 CC1OC=NC1C1CN1       2.83465    1.445460    1.139300   1.8605   74.91 -0.2409  0.0125  0.2534  1113.5141  0.161238 -419.195357 -419.187101 -419.186156 -419.228868  30.855 -1807.033902 -1818.739455 -1829.407736 -1678.191244
92979    gdb_92980                 CC1OC=NC1C1CO1       2.66608    1.583050    1.214110   1.9022   71.44 -0.2483  0.0188  0.2671  1058.5292  0.148362 -439.075828 -439.067714 -439.066770 -439.109113  30.103 -1744.299317 -1755.205424 -1765.281336 -1622.052407
92980    gdb_92981                 OC1CC=CC1C1CC1       3.09816    1.191820    0.977230   1.3678   84.05 -0.2450  0.0179  0.2630  1275.6669  0.183443 -387.083878 -387.075347 -387.074403 -387.117229  33.459 -2034.288169 -2047.599518 -2059.454418 -1892.590362
92981    gdb_92982                 OC1CC=CC1C1CO1       2.97962    1.394280    1.126440   2.5634   76.08 -0.2489  0.0171  0.2660  1122.7145  0.159692 -423.006649 -422.998427 -422.997483 -423.039789  31.558 -1849.493044 -1861.220559 -1871.889467 -1720.777770
92982    gdb_92983                 OC1CC=CC1N1CC1       3.17160    1.290340    1.036290   2.7267   81.33 -0.2405  0.0196  0.2601  1198.0842  0.171821 -403.121300 -403.113056 -403.112111 -403.154358  32.088 -1909.166640 -1921.768903 -1933.030179 -1773.662346
92983    gdb_92984                  CC1CC=CC1CC#C       2.80009    1.147580    0.884040   0.8954   89.58 -0.2372  0.0234  0.2606  1358.4586  0.182169 -349.937345 -349.928158 -349.927214 -349.971292  35.339 -2079.013246 -2091.913576 -2103.768476 -1937.945457
92984    gdb_92985                  CC1CC=CC1CC#N       2.79588    1.154960    0.888980   4.3371   84.31 -0.2530  0.0092  0.2622  1326.1398  0.171985 -366.046606 -366.037797 -366.036852 -366.080394  33.193 -1998.971335 -2011.219683 -2022.480960 -1864.181147
92985    gdb_92986                  CC1CN=CN1CC#N       2.92288    1.246670    1.054740   3.6873   77.03 -0.2255  0.0098  0.2353  1175.0357  0.148587 -398.148026 -398.139201 -398.138256 -398.182420  31.635 -1765.404955 -1775.864903 -1785.940187 -1643.749785
92986    gdb_92987                  CC1OC=NC1CC#C       3.23160    1.118580    0.885820   2.1476   78.05 -0.2457  0.0192  0.2649  1297.9243  0.146915 -401.931321 -401.922377 -401.921433 -401.966139  32.721 -1790.295727 -1800.681629 -1810.757541 -1669.266811
92987    gdb_92988                  CC1OC=NC1CC#N       3.22824    1.125310    0.890360   5.3290   72.91 -0.2645  0.0048  0.2693  1265.7417  0.136736 -418.039559 -418.031010 -418.030065 -418.074048  30.574 -1709.611875 -1719.356462 -1728.838751 -1594.753883
92988    gdb_92989                  CN1CC=CC1CC#N       3.10759    1.202310    0.924850   4.3268   81.98 -0.2155  0.0041  0.2196  1258.1321  0.159606 -382.083080 -382.074216 -382.073271 -382.117108  32.563 -1873.254927 -1884.579582 -1895.247862 -1744.992715
92989    gdb_92990                  OC1CC=CC1CC#C       3.28876    1.076200    0.885980   1.3782   82.61 -0.2471  0.0141  0.2613  1321.5351  0.158582 -385.865030 -385.856169 -385.855225 -385.898746  33.971 -1897.301699 -1908.628864 -1919.297772 -1769.203895
92990    gdb_92991                  OC1CC=CC1CC#N       3.29616    1.081700    0.890310   3.8799   77.42 -0.2626  0.0012  0.2638  1289.0386  0.148337 -401.974074 -401.965575 -401.964630 -402.007697  31.856 -1817.123619 -1827.788762 -1837.864047 -1695.344830
92991    gdb_92992                  CC1CC=CC1CC=O       2.67353    1.102060    0.866620   2.9331   84.65 -0.2419 -0.0178  0.2241  1380.6882  0.181805 -387.114831 -387.105573 -387.104628 -387.149707  34.207 -2053.711455 -2066.566605 -2078.420877 -1912.970599
92992    gdb_92993                  CC1CC=CC1NC=O       2.86905    1.223990    0.963330   3.7127   82.02 -0.2414  0.0073  0.2486  1257.9562  0.171825 -403.191922 -403.182951 -403.182007 -403.226212  33.340 -1953.482580 -1965.628644 -1976.890548 -1818.751378
92993    gdb_92994                  CC1CC=CC1OC=O       2.87980    1.144430    0.904250   4.1707   78.92 -0.2601 -0.0027  0.2574  1304.6979  0.158822 -423.064756 -423.055900 -423.054956 -423.099243  32.300 -1885.955709 -1897.285384 -1907.954292 -1758.085690
92994    gdb_92995                  CC1OC=NC1CC=O       3.16243    1.051330    0.840730   3.3176   72.98 -0.2436 -0.0202  0.2234  1338.2564  0.147044 -439.110671 -439.101740 -439.100796 -439.146056  31.455 -1766.163614 -1776.557045 -1786.632957 -1645.234472
92995    gdb_92996                  OC1CC=CC1CC=O       3.17418    1.035980    0.869770   2.5060   77.84 -0.2496 -0.0222  0.2274  1339.9417  0.158380 -423.042185 -423.033267 -423.032322 -423.076880  32.777 -1871.792204 -1883.082973 -1893.751253 -1744.052706
92996    gdb_92997                  OC1CC=CC1NC=O       3.19208    1.122530    0.935280   3.6147   75.05 -0.2463  0.0047  0.2510  1258.9574  0.148564 -439.118449 -439.109986 -439.109042 -439.152486  31.646 -1771.044379 -1781.731484 -1791.807396 -1649.269355
92997    gdb_92998                  OC1CC=CC1OC=N       3.05613    1.193310    0.957760   2.8013   76.20 -0.2559 -0.0026  0.2533  1239.6343  0.147828 -439.086862 -439.078228 -439.077284 -439.121190  31.783 -1751.223252 -1761.803054 -1771.878966 -1629.630833
92998    gdb_92999                  OC1CC=CC1OC=O       3.02707    1.175710    0.940980   3.8425   71.58 -0.2672 -0.0103  0.2569  1230.9108  0.135554 -458.990074 -458.981580 -458.980636 -459.024562  30.839 -1702.758849 -1712.537949 -1722.020865 -1588.004396
92999    gdb_93000               CC12CC1C(O)CC=C2       2.60609    1.488290    1.106630   1.1303   83.99 -0.2250  0.0206  0.2456  1166.5350  0.183374 -387.095312 -387.086725 -387.085781 -387.127859  34.369 -2041.463107 -2054.739315 -2066.594215 -1899.260783
93000    gdb_93001               CC12NC1C(O)CC=C2       2.66605    1.517440    1.110670   1.8618   79.93 -0.2291  0.0120  0.2412  1140.8949  0.172121 -403.140531 -403.132135 -403.131191 -403.173036  33.434 -1921.234265 -1933.741147 -1945.003051 -1785.382959
93001    gdb_93002               CC12OC1C(O)CC=C2       2.72236    1.525660    1.114030   1.5700   76.14 -0.2426 -0.0015  0.2411  1123.0110  0.159092 -423.025768 -423.017384 -423.016440 -423.058311  32.894 -1861.490388 -1873.116248 -1883.785156 -1732.400492
93002    gdb_93003               CC1CC=CC2(C)CC12       2.56658    1.470260    1.096290   0.2792   91.11 -0.2199  0.0258  0.2457  1221.0858  0.206841 -351.171507 -351.162664 -351.161720 -351.204264  35.600 -2225.609388 -2240.502687 -2253.543579 -2070.423902
93003    gdb_93004               CC1CC=CC2(C)NC12       2.63039    1.501490    1.102810   1.3893   87.60 -0.2229  0.0201  0.2431  1194.6629  0.195362 -367.215108 -367.206384 -367.205440 -367.247814  34.813 -2104.365237 -2118.444029 -2130.891925 -1955.525122
93004    gdb_93005               CC1CC=CC2(C)OC12       2.68374    1.515490    1.106320   1.6892   83.71 -0.2356  0.0066  0.2422  1175.4190  0.182465 -387.101501 -387.092809 -387.091865 -387.134270  34.190 -2045.346760 -2058.557080 -2070.411980 -1903.283743
93005    gdb_93006               CC1CC=CC2(O)CC12       2.59685    1.489690    1.106460   1.2099   83.51 -0.2234  0.0215  0.2449  1167.4182  0.182969 -387.094619 -387.086039 -387.085095 -387.127122  34.566 -2041.028243 -2054.308844 -2066.163744 -1898.798308
93006    gdb_93007               CC1OC=NC2(C)CC12       2.85849    1.515830    1.159860   2.0971   80.06 -0.2295  0.0225  0.2520  1124.9405  0.171271 -403.161534 -403.153040 -403.152096 -403.194256  33.082 -1934.413837 -1946.859223 -1958.121127 -1798.698700
93007    gdb_93008               OC1CC=CC2(O)CC12       2.63744    1.508210    1.116750   1.6752   76.42 -0.2285  0.0162  0.2447  1113.2938  0.159460 -423.018118 -423.009785 -423.008841 -423.050429  33.350 -1856.689944 -1868.347807 -1879.016715 -1727.454466
93008    gdb_93009               CC1CC2(CC2)N=CO1       3.09419    1.334580    1.047130   2.1390   81.50 -0.2303  0.0276  0.2579  1196.3419  0.172031 -403.161928 -403.153716 -403.152772 -403.194517  32.324 -1934.661075 -1947.283419 -1958.545323 -1798.862480
93009    gdb_93010               CC1CC=CC2(CC2)C1       2.72551    1.309540    0.991070   0.2503   92.83 -0.2203  0.0311  0.2514  1294.4331  0.207317 -351.171271 -351.162641 -351.161697 -351.204077  34.895 -2225.461296 -2240.488254 -2253.529146 -2070.306558
93010    gdb_93011               CC1CC=CC2(CC2)O1       2.69486    1.460780    1.061650   0.9256   86.39 -0.2201  0.0243  0.2443  1202.1550  0.182723 -387.093646 -387.085202 -387.084258 -387.126324  33.720 -2040.417677 -2053.783619 -2065.638519 -1898.297556
93011    gdb_93012               CC1CC=CC2(CN2)C1       2.78401    1.304900    0.987840   1.4432   89.57 -0.2203  0.0191  0.2394  1274.3099  0.196113 -367.213476 -367.205007 -367.204063 -367.246205  33.946 -2103.341142 -2117.579949 -2130.027845 -1954.515460
93012    gdb_93013               CC1CC=CC2(CO2)C1       2.80444    1.308690    0.987310   2.0678   85.16 -0.2379  0.0132  0.2510  1255.1701  0.183297 -387.096338 -387.087960 -387.087015 -387.129029  33.247 -2042.106931 -2055.514289 -2067.368561 -1899.994968
93013    gdb_93014               OC1CC=CC2(CC2)C1       2.77447    1.319920    0.997950   1.1840   85.62 -0.2247  0.0261  0.2508  1237.8815  0.183884 -387.095734 -387.087370 -387.086426 -387.128321  33.675 -2041.727916 -2055.144058 -2066.998958 -1899.550692
93014    gdb_93015               OC1CC=CC2(CN2)C1       2.83485    1.315140    0.994670   2.7511   82.43 -0.2244  0.0139  0.2383  1217.7219  0.172692 -403.137434 -403.129245 -403.128300 -403.169921  32.709 -1919.290870 -1931.927646 -1943.188923 -1783.428269
93015    gdb_93016               OC1CC=CC2(CO2)C1       2.85600    1.319190    0.994150   2.9356   78.04 -0.2429  0.0078  0.2507  1198.7026  0.159825 -423.020187 -423.012078 -423.011134 -423.052653  32.023 -1857.988261 -1869.786685 -1880.455593 -1728.850046
93016    gdb_93017                 CC12CC1C=CCC2O       2.23359    1.814790    1.201640   1.0609   83.55 -0.2239  0.0205  0.2444  1100.3618  0.183468 -387.095809 -387.087250 -387.086306 -387.128287  34.329 -2041.774979 -2055.068757 -2066.923657 -1899.529356
93017    gdb_93018                 CC12NC1C=CCC2O       2.28784    1.823360    1.215660   1.6149   79.58 -0.2281  0.0097  0.2378  1075.6586  0.172198 -403.141068 -403.132684 -403.131739 -403.173537  33.417 -1921.571237 -1934.085649 -1945.346926 -1785.697341
93018    gdb_93019                 CC12OC1C=CCC2O       2.33633    1.840380    1.212650   1.2970   75.74 -0.2424 -0.0039  0.2385  1058.2384  0.159231 -423.025811 -423.017444 -423.016500 -423.058324  32.853 -1861.517371 -1873.153898 -1883.822806 -1732.408649
93019    gdb_93020                 CC1CC=CC2CC12C       2.16533    1.796870    1.184290   0.3559   90.42 -0.2190  0.0252  0.2443  1152.5622  0.206945 -351.170229 -351.161447 -351.160503 -351.202890  35.545 -2224.807432 -2239.739008 -2252.779900 -2069.561705
93020    gdb_93021                 CC1CC=CC2CC12O       2.20932    1.824720    1.197360   1.4141   83.13 -0.2228  0.0204  0.2432  1103.6775  0.183197 -387.095564 -387.087045 -387.086101 -387.127954  34.453 -2041.621239 -2054.940118 -2066.795018 -1899.320396
93021    gdb_93022                 CC1CC=CC2NC12C       2.23469    1.811270    1.194400   1.4338   86.98 -0.2211  0.0180  0.2392  1127.3664  0.195517 -367.213875 -367.205198 -367.204254 -367.246501  34.768 -2103.591518 -2117.699803 -2130.147699 -1954.701203
93022    gdb_93023                 CC1CC=CC2OC12C       2.28517    1.825960    1.194890   1.7393   83.04 -0.2351  0.0044  0.2395  1108.6298  0.182678 -387.099687 -387.091060 -387.090116 -387.132352  34.122 -2044.208459 -2057.459566 -2069.314466 -1902.080180
93023    gdb_93024                 CC1OC=NC2CC12C       2.23110    1.922460    1.255650   2.3219   79.13 -0.2291  0.0205  0.2496  1061.9734  0.171541 -403.159027 -403.150575 -403.149630 -403.191674  32.972 -1932.840672 -1945.312413 -1956.573690 -1797.078472
93024    gdb_93025                 CC1OC=NC2CC12O       2.27077    1.955380    1.266540   2.8269   72.00 -0.2328  0.0151  0.2479  1014.9827  0.147675 -439.082096 -439.073885 -439.072941 -439.114481  31.935 -1748.232544 -1759.077782 -1769.153694 -1625.420875
93025    gdb_93026                 OC1CC=CC2CC12O       2.29395    1.842640    1.219290   1.8411   76.14 -0.2288  0.0163  0.2451  1048.9951  0.159861 -423.022116 -423.013918 -423.012974 -423.054232  33.067 -1859.198725 -1870.941301 -1881.610209 -1729.840883
93026    gdb_93027                 CC1CC=CC2CC1C2       2.27228    1.773920    1.354570   0.3362   89.31 -0.2284  0.0225  0.2509  1086.8759  0.209002 -351.154708 -351.146689 -351.145745 -351.186723  33.204 -2215.067864 -2230.478230 -2243.519123 -2059.416767
93027    gdb_93028                 CC1CC=CC2CC1O2       2.33320    1.853270    1.407670   1.7676   82.07 -0.2331  0.0053  0.2385  1030.8605  0.184879 -387.082981 -387.075177 -387.074233 -387.114866  31.707 -2033.725294 -2047.492841 -2059.347741 -1891.107558
93028    gdb_93029                 CC1OC=NC2CC1C2       2.59343    1.774640    1.329990   2.5293   79.40 -0.2381  0.0290  0.2671  1027.8679  0.173113 -403.149223 -403.141444 -403.140500 -403.181510  30.855 -1926.688573 -1939.582628 -1950.844532 -1790.700470
93029    gdb_93030                 OC1CC=CC2CC1C2       2.29811    1.811070    1.377580   1.4457   82.09 -0.2350  0.0138  0.2488  1034.3461  0.185399 -387.081918 -387.074099 -387.073155 -387.113875  32.061 -2033.058251 -2046.816386 -2058.671286 -1890.485697
93030    gdb_93031                 OC1CC=CC2CC1O2       2.34052    1.933040    1.457900   2.6162   74.74 -0.2407 -0.0041  0.2366   970.2031  0.161996 -423.012149 -423.004890 -423.003945 -423.043507  29.899 -1852.944343 -1865.276150 -1875.944431 -1723.110849
93031    gdb_93032                 CC1CC2CC2N=CO1       2.85390    1.474380    1.065410   2.3528   80.78 -0.2232  0.0299  0.2532  1162.9662  0.172455 -403.146511 -403.138361 -403.137416 -403.179155  31.936 -1924.986769 -1937.648018 -1948.909295 -1789.222687
93032    gdb_93033                 CC1CC=CC2CC2C1       2.70221    1.424460    1.093160   0.3319   90.51 -0.2316  0.0180  0.2496  1209.9208  0.208126 -351.158368 -351.149976 -351.149032 -351.190796  34.280 -2217.364547 -2232.540853 -2245.581745 -2061.972611
93033    gdb_93034                 CC1CC=CC2CC2O1       2.69586    1.565370    1.174970   1.0438   84.15 -0.2343  0.0155  0.2498  1125.2088  0.183589 -387.080588 -387.072415 -387.071471 -387.112898  32.903 -2032.223665 -2045.759661 -2057.614561 -1889.872620
93034    gdb_93035                 CC1CC=CC2NC2C1       2.72714    1.437740    1.099930   1.5643   86.80 -0.2361  0.0131  0.2492  1184.0387  0.196881 -367.199396 -367.191153 -367.190209 -367.231740  33.416 -2094.505815 -2108.886439 -2121.334335 -1945.438542
93035    gdb_93036                 CC1CC=CC2OC2C1       2.74323    1.444370    1.104550   2.0979   82.49 -0.2502  0.0038  0.2540  1162.4090  0.184087 -387.082204 -387.074039 -387.073094 -387.114546  32.695 -2033.237719 -2046.778736 -2058.633008 -1890.906755
93036    gdb_93037                 CC1OC=NC2CC2O1       2.88885    1.615820    1.136370   1.8097   73.88 -0.2313  0.0204  0.2517  1079.8592  0.148368 -439.074965 -439.067157 -439.066212 -439.107220  30.324 -1743.757777 -1754.855901 -1764.931186 -1620.864532
93037    gdb_93038                 OC1CC=CC2CC2C1       2.73180    1.432920    1.095100   1.4466   83.08 -0.2328  0.0092  0.2420  1159.6685  0.184601 -387.084185 -387.076026 -387.075082 -387.116497  33.100 -2034.480814 -2048.025596 -2059.880496 -1892.131025
93038    gdb_93039                 OC1CC=CC2CN2C1       2.76058    1.499460    1.132840   2.0981   79.84 -0.2273  0.0009  0.2282  1114.6290  0.172766 -403.117302 -403.109325 -403.108381 -403.149414  32.132 -1906.657859 -1919.427667 -1930.689571 -1770.559942
93039    gdb_93040                 OC1CC=CC2NC2C1       2.75626    1.446530    1.102010   1.8794   79.42 -0.2395  0.0049  0.2444  1133.9794  0.173330 -403.125134 -403.117129 -403.116184 -403.157356  32.235 -1911.572509 -1924.324747 -1935.586023 -1775.543618
93040    gdb_93041                 OC1CC=CC2OC2C1       2.77224    1.452410    1.105450   1.4337   75.21 -0.2511 -0.0047  0.2464  1113.2036  0.160516 -423.007484 -422.999559 -422.998615 -423.039698  31.508 -1850.017014 -1861.930900 -1872.599808 -1720.720667
93041    gdb_93042                 CC1CC=CC2CCC12       2.34017    1.686120    1.165270   0.2454   90.38 -0.2332  0.0314  0.2647  1158.8434  0.208385 -351.169475 -351.161209 -351.160265 -351.201914  33.466 -2224.334290 -2239.589661 -2252.630553 -2068.949256
93042    gdb_93043                 CC1CC=CC2COC12       2.32870    1.821260    1.218910   1.3662   83.24 -0.2383  0.0210  0.2593  1092.5908  0.184740 -387.094092 -387.086058 -387.085114 -387.126505  31.685 -2040.697546 -2054.320766 -2066.175666 -1898.411135
93043    gdb_93044                 CC1CC=CC2OCC12       2.37562    1.723370    1.177090   2.0908   82.44 -0.2357  0.0116  0.2473  1112.3266  0.184591 -387.089231 -387.081134 -387.080190 -387.121818  31.796 -2037.647225 -2051.230912 -2063.085812 -1895.470001
93044    gdb_93045                 CC1OC=NC2CCC12       2.54973    1.761600    1.233010   2.1913   79.31 -0.2396  0.0284  0.2680  1064.1688  0.173166 -403.160052 -403.152196 -403.151252 -403.192300  30.864 -1933.483868 -1946.329605 -1957.591509 -1797.471293
93045    gdb_93046                 CC1OC=NC2CNC12       2.53362    1.844780    1.250940   2.7250   76.23 -0.2276  0.0294  0.2570  1034.2092  0.162022 -419.200382 -419.192683 -419.191739 -419.232511  29.993 -1810.187135 -1822.242210 -1832.911118 -1680.477260
93046    gdb_93047                 CC1OC=NC2COC12       2.49851    1.919300    1.275400   1.6368   72.45 -0.2507  0.0195  0.2702  1005.5697  0.149384 -439.081788 -439.074154 -439.073210 -439.114059  29.065 -1748.039271 -1759.246582 -1769.322494 -1625.156066
93047    gdb_93048                 CN1CC=CC2OCC12       2.30966    1.913030    1.144300   2.2754   80.92 -0.2140  0.0110  0.2250  1093.4924  0.172397 -403.121110 -403.113132 -403.112187 -403.153551  30.952 -1909.047413 -1921.816594 -1933.077870 -1773.155946
93048    gdb_93049                 OC1CC=CC2CCC12       2.37066    1.718730    1.182200   1.1398   83.30 -0.2380  0.0262  0.2642  1103.4467  0.185002 -387.093904 -387.085911 -387.084966 -387.126141  32.198 -2040.579574 -2054.228523 -2066.082795 -1898.182722
93049    gdb_93050                 OC1CC=CC2COC12       2.32630    1.890030    1.241590   2.3398   75.51 -0.2415  0.0122  0.2537  1033.9448  0.161639 -423.019420 -423.011765 -423.010821 -423.051658  30.179 -1857.506961 -1869.590274 -1880.259182 -1728.225674
93050    gdb_93051                 OC1CC=CC2OCC12       2.55029    1.827940    1.363650   2.2393   75.37 -0.2464  0.0012  0.2476   990.6212  0.161412 -423.015390 -423.007779 -423.006835 -423.047463  30.243 -1854.978100 -1867.089024 -1877.757932 -1725.593274
93051    gdb_93052                CC1=CC=CCC(O)C1       2.08643    1.529350    0.926660   0.9210   89.68 -0.2073 -0.0172  0.1901  1293.0484  0.183256 -387.109899 -387.100878 -387.099933 -387.143548  34.789 -2050.616581 -2063.620450 -2075.474722 -1909.105771
93052    gdb_93053                CC1CC=CC=C(C)C1       2.05691    1.511330    0.919600   0.6682   96.86 -0.2022 -0.0127  0.1895  1349.2925  0.206637 -351.184511 -351.175189 -351.174245 -351.218518  36.048 -2233.769515 -2248.362237 -2261.403129 -2079.368416
93053    gdb_93054                 CC1CC=CC=CC1=O       2.49092    1.586430    1.020930   3.2952   86.37 -0.2387 -0.0692  0.1695  1169.3638  0.160320 -385.929917 -385.921559 -385.920615 -385.963041  31.936 -1938.018876 -1949.661678 -1960.330586 -1809.549586
93054    gdb_93055                 CN1CC=CC=CC1=O       2.52989    1.700090    1.104960   3.8402   81.83 -0.2293 -0.0502  0.1791  1098.0004  0.149331 -401.987949 -401.979704 -401.978760 -402.020888  30.934 -1825.830307 -1836.654837 -1846.730749 -1703.622302
93055    gdb_93056                 OC1CC=CC=CC1=O       2.56556    1.615600    1.037410   3.6260   79.52 -0.2455 -0.0827  0.1628  1111.2414  0.137275 -421.860295 -421.852550 -421.851606 -421.892634  30.004 -1757.997211 -1768.246943 -1777.729859 -1642.150265
93056    gdb_93057                  CC1C=CC=CCC1O       2.35046    1.544390    1.183450   1.3914   86.93 -0.2226 -0.0285  0.1941  1148.4153  0.183711 -387.106340 -387.097575 -387.096631 -387.139485  34.394 -2048.383276 -2061.547788 -2073.402688 -1906.556202
93057    gdb_93058                  CC1CC=CC=CC1C       2.25275    1.520160    1.157870   0.5559   93.80 -0.2109 -0.0202  0.1906  1202.7614  0.206977 -351.176419 -351.167255 -351.166311 -351.210056  35.848 -2228.691712 -2243.383581 -2256.424473 -2074.058435
93058    gdb_93059                  CC1CC=CC=CC1O       2.30723    1.550330    1.089340   1.2898   87.52 -0.2226 -0.0308  0.1918  1183.0180  0.183714 -387.104595 -387.095677 -387.094733 -387.138055  34.579 -2047.288273 -2060.356776 -2072.211676 -1905.658864
93059    gdb_93060                  OC1CC=CC=CC1O       2.42803    1.595640    1.181490   2.2825   79.50 -0.2282 -0.0389  0.1893  1090.3948  0.160841 -423.033154 -423.024796 -423.023851 -423.066237  32.692 -1866.125170 -1877.767344 -1888.435625 -1737.374128
93060    gdb_93061                 CC1CC=CC=CC=C1       2.32075    1.532330    1.052230   0.4322   94.87 -0.2090 -0.0297  0.1793  1216.1682  0.184249 -349.968528 -349.960086 -349.959142 -350.001199  33.374 -2098.580859 -2111.948683 -2123.803583 -1956.712369
93061    gdb_93062                 OC1CC=CC=CC=C1       2.61222    1.443830    1.025850   1.3388   88.69 -0.2195 -0.0405  0.1790  1176.2819  0.161303 -385.894935 -385.886868 -385.885923 -385.927353  31.900 -1916.067356 -1927.892763 -1938.561044 -1787.155045
93062    gdb_93063                CC1CC(=O)CN=CO1       2.34611    1.545030    1.007080   3.1162   73.65 -0.2393 -0.0227  0.2166  1171.1403  0.147450 -439.111929 -439.103368 -439.102424 -439.145847  31.575 -1766.953020 -1777.578630 -1787.654542 -1645.103322
93063    gdb_93064                CC1CC=CCC(=N)O1       2.13291    1.687590    1.015740   2.9032   82.26 -0.2474  0.0066  0.2540  1201.1788  0.171553 -403.165541 -403.156759 -403.155815 -403.199333  33.293 -1936.928265 -1949.192929 -1960.454833 -1801.884563
93064    gdb_93065                CC1CC=CCC(=O)C1       2.21143    1.501430    0.989790   2.8449   84.40 -0.2272 -0.0115  0.2157  1246.5100  0.183277 -387.126336 -387.117499 -387.116555 -387.159892  33.902 -2060.930946 -2074.050277 -2085.905177 -1919.361778
93065    gdb_93066                CC1CC=CCC(=O)N1       2.13482    1.623020    0.991830   3.7563   81.52 -0.2301  0.0060  0.2362  1216.7768  0.172542 -403.193231 -403.184580 -403.183636 -403.226737  33.195 -1954.303989 -1966.650857 -1977.912761 -1819.080820
93066    gdb_93067                CC1CC=CCC(=O)O1       2.13290    1.684210    1.007290   4.1667   77.66 -0.2440 -0.0020  0.2419  1187.7353  0.159240 -423.065012 -423.056357 -423.055413 -423.098850  32.468 -1886.116351 -1897.572156 -1908.241064 -1757.839079
93067    gdb_93068                CC1CC=CNC(=O)C1       2.17543    1.563890    0.960350   2.9814   82.94 -0.2164  0.0002  0.2166  1239.0435  0.173094 -403.203617 -403.195063 -403.194119 -403.236829  32.939 -1960.821298 -1973.229033 -1984.490937 -1825.413641
93068    gdb_93069                CC1CC=CNC(=O)N1       2.21285    1.634500    0.987620   3.1425   79.10 -0.2114  0.0175  0.2290  1197.7662  0.162146 -419.265980 -419.257530 -419.256586 -419.299035  32.479 -1851.350470 -1862.934286 -1873.603195 -1722.221668
93069    gdb_93070                CC1CC=CNC(=O)O1       2.20704    1.725380    1.026750   3.9861   75.49 -0.2224  0.0075  0.2298  1153.0968  0.149160 -439.141019 -439.132735 -439.131791 -439.174001  31.403 -1785.207257 -1796.006687 -1806.082599 -1662.770211
93070    gdb_93071                CC1CN=CNC(=N)O1       2.20942    1.760120    1.034760   2.2605   77.29 -0.2366 -0.0017  0.2349  1145.2011  0.149412 -435.285206 -435.276842 -435.275898 -435.318375  31.549 -1714.810787 -1725.559389 -1735.635301 -1592.130895
93071    gdb_93072                CC1CN=CNC(=O)N1       2.23676    1.661310    0.996610   2.0195   75.17 -0.2397  0.0001  0.2399  1168.9111  0.150466 -435.322886 -435.314509 -435.313565 -435.356121  31.445 -1738.455326 -1749.195770 -1759.271682 -1615.816850
93072    gdb_93073                CC1CN=CNC(=O)O1       2.23178    1.745680    1.035040   2.3855   71.51 -0.2547 -0.0106  0.2441  1126.2072  0.137633 -455.197228 -455.189088 -455.188144 -455.230211  30.248 -1671.874739 -1681.875350 -1691.358266 -1555.815694
93073    gdb_93074                CC1CN=COC(=O)C1       2.25653    1.609760    0.995590   3.0474   74.17 -0.2581 -0.0205  0.2376  1174.5115  0.148154 -439.127500 -439.119103 -439.118159 -439.160850  31.176 -1776.723963 -1787.452484 -1797.528396 -1654.517840
93074    gdb_93075                CC1CN=COC(=O)N1       2.31638    1.659630    1.025490   4.0699   70.79 -0.2532 -0.0020  0.2512  1136.0690  0.137074 -455.191221 -455.182883 -455.181939 -455.224611  30.711 -1668.105292 -1677.981656 -1687.464572 -1552.301644
93075    gdb_93076                CC1CN=COC(=O)O1       2.31397    1.745990    1.068430   3.7467   67.07 -0.2697 -0.0133  0.2564  1092.4259  0.124193 -475.064510 -475.056407 -475.055463 -475.097651  29.539 -1600.863938 -1609.999214 -1618.889134 -1491.641604
93076    gdb_93077                CC1OC=NCC(=N)O1       2.34407    1.722930    1.094480   3.3743   71.39 -0.2599  0.0037  0.2636  1098.2786  0.136781 -455.161319 -455.153183 -455.152239 -455.194260  30.357 -1649.341518 -1659.344639 -1668.827555 -1533.256118
93077    gdb_93078                CC1OC=NCC(=O)O1       2.34700    1.727050    1.088200   3.6895   66.55 -0.2615 -0.0061  0.2553  1082.4490  0.124425 -475.061585 -475.053565 -475.052621 -475.094433  29.519 -1599.028474 -1608.215833 -1617.105753 -1489.622280
93078    gdb_93079                CN1CC=CCC(=O)C1       2.26042    1.571620    1.013340   3.0096   81.57 -0.2173 -0.0160  0.2014  1204.3624  0.171367 -403.150867 -403.142131 -403.141187 -403.184529  32.919 -1927.720198 -1940.013727 -1951.275631 -1792.594920
93079    gdb_93080                CN1CC=CNC(=O)C1       2.24564    1.643760    1.006450   3.0362   80.25 -0.2100 -0.0010  0.2090  1182.7603  0.161225 -419.231753 -419.223328 -419.222384 -419.264856  32.002 -1829.872720 -1841.472224 -1852.141132 -1700.774038
93080    gdb_93081                OC1CC=CCC(=O)C1       2.23881    1.519710    0.996780   3.3037   77.31 -0.2334 -0.0155  0.2180  1190.0940  0.159659 -423.051351 -423.042774 -423.041830 -423.084642  32.735 -1877.543951 -1889.048701 -1899.717609 -1748.923431
93081    gdb_93082                OC1CC=CNC(=O)C1       2.21052    1.577660    0.965550   3.9752   75.87 -0.2214 -0.0050  0.2164  1185.2807  0.149530 -439.127478 -439.119180 -439.118236 -439.160484  31.733 -1776.710157 -1787.500802 -1797.576714 -1654.288172
93082    gdb_93083                OC1CN=CNC(=O)C1       2.24735    1.588460    0.970600   2.0410   71.76 -0.2438 -0.0244  0.2194  1160.2135  0.137755 -455.181531 -455.173289 -455.172345 -455.214849  30.718 -1662.024730 -1671.961335 -1681.444251 -1546.175901
93083    gdb_93084                OC1CN=COC(=O)C1       2.41219    1.712090    1.239940   2.8104   66.37 -0.2634 -0.0276  0.2359  1009.2139  0.124447 -475.050393 -475.042243 -475.041299 -475.083506  29.992 -1592.005393 -1601.111176 -1610.001096 -1482.765489
93084    gdb_93085                CC1=CC(O)CC=CC1       2.29327    1.475650    1.037590   1.9983   85.95 -0.2344  0.0086  0.2431  1228.6236  0.183132 -387.100016 -387.091007 -387.090063 -387.133596  34.876 -2044.414909 -2057.426308 -2069.281209 -1902.860802
93085    gdb_93086                CC1CC=CCC(C)=C1       2.21019    1.443250    1.042210   0.2693   93.97 -0.2271  0.0274  0.2545  1283.4854  0.206413 -351.173678 -351.164220 -351.163276 -351.208196  36.210 -2226.971710 -2241.479091 -2254.519983 -2072.891268
93086    gdb_93087                CC1OC=NCC(C)=C1       2.36192    1.501090    1.081100   2.1337   82.96 -0.2396  0.0149  0.2545  1194.4533  0.170774 -403.158266 -403.149126 -403.148181 -403.192618  33.853 -1932.363137 -1944.403152 -1955.664429 -1797.670840
93087    gdb_93088                 CC1CC(O)CN=CO1       2.22843    1.483830    0.935400   1.4017   76.99 -0.2390  0.0180  0.2570  1255.9710  0.171160 -440.292640 -440.283596 -440.282651 -440.326526  33.972 -1880.008179 -1892.107807 -1903.369084 -1744.767439
93088    gdb_93089                 CC1CC=CCC(C)C1       2.01275    1.437710    0.896670   0.2280   94.49 -0.2327  0.0238  0.2566  1402.9695  0.230188 -352.381361 -352.371766 -352.370822 -352.415260  37.688 -2356.952042 -2373.150559 -2387.377443 -2189.112210
93089    gdb_93090                 CC1CC=CCC(C)O1       1.98407    1.616510    0.943430   0.7601   88.22 -0.2303  0.0220  0.2523  1318.3783  0.205754 -388.308400 -388.298949 -388.298005 -388.342396  36.423 -2174.835125 -2189.346271 -2202.387163 -2020.171099
93090    gdb_93091                 CC1CC=CCC(O)C1       2.03321    1.455480    0.902120   1.1568   87.26 -0.2373  0.0188  0.2561  1346.6268  0.206771 -388.307120 -388.297800 -388.296856 -388.340817  36.430 -2174.031913 -2188.625263 -2201.666155 -2019.180262
93091    gdb_93092                 CC1CN=COC(C)C1       2.20449    1.463370    0.927540   2.3455   84.22 -0.2363  0.0230  0.2593  1314.1258  0.194610 -404.368099 -404.358745 -404.357801 -404.402314  35.248 -2063.692613 -2077.375447 -2089.823343 -1915.543386
93092    gdb_93093                 CC1CN=COC(C)O1       2.18303    1.651920    0.989210   1.7943   77.36 -0.2407  0.0183  0.2590  1220.7102  0.170648 -440.301724 -440.292728 -440.291784 -440.335397  33.687 -1885.708471 -1897.838220 -1909.100124 -1750.334072
93093    gdb_93094                 OC1CC=CCC(O)C1       2.05870    1.473920    0.910510   2.5117   80.04 -0.2416  0.0136  0.2552  1287.8618  0.183236 -424.232201 -424.223146 -424.222202 -424.265644  35.234 -1990.686334 -2003.668240 -2015.523140 -1848.790234
93094    gdb_93095                 CC1(C)CC=CCC1O       2.14236    1.604760    1.372450   1.4688   85.57 -0.2454  0.0222  0.2676  1117.0943  0.206035 -388.315029 -388.305791 -388.304847 -388.347902  37.246 -2178.994882 -2193.639687 -2206.680579 -2023.626164
93095    gdb_93096                 CC1(C)OC=NCC1O       2.23185    1.706890    1.430590   1.6627   74.61 -0.2480  0.0216  0.2696  1035.7411  0.170435 -440.306388 -440.297277 -440.296333 -440.339615  34.948 -1888.635173 -1900.692758 -1911.954662 -1752.980904
93096    gdb_93097                 CC1(O)CC=CCC1O       2.20617    1.626360    1.403330   1.7815   78.83 -0.2446  0.0236  0.2682  1068.9516  0.181933 -424.244781 -424.235611 -424.234667 -424.277681  36.395 -1998.580397 -2011.490140 -2023.345040 -1856.343559
93097    gdb_93098                 CC1CC=CCC1(C)C       2.06836    1.643860    1.183700   0.1638   92.97 -0.2348  0.0335  0.2683  1209.0889  0.229361 -352.386426 -352.376841 -352.375897 -352.419642  38.654 -2360.130375 -2376.335167 -2390.562051 -2191.861954
93098    gdb_93099                 CC1CC=CCC1(C)O       2.12747    1.657640    1.198810   1.1770   86.01 -0.2387  0.0294  0.2681  1160.1693  0.205538 -388.317296 -388.307862 -388.306918 -388.350446  37.656 -2180.417445 -2194.939258 -2207.980150 -2025.222547
93099    gdb_93100                 CC1CN=COC1(C)C       2.12007    1.745660    1.242640   2.4378   81.81 -0.2413  0.0343  0.2756  1123.8205  0.194066 -404.379997 -404.370663 -404.369719 -404.413357  36.200 -2071.158715 -2084.854099 -2097.301995 -1922.472968
93100    gdb_93101                 CC1OC=NCC1(C)C       2.13164    1.752220    1.249500   2.2842   81.62 -0.2426  0.0283  0.2709  1118.1885  0.194139 -404.377162 -404.367821 -404.366876 -404.410449  36.148 -2069.379727 -2083.070719 -2095.517987 -1920.648172
93101    gdb_93102                 CC1OC=NCC1(C)O       2.19090    1.765940    1.264630   1.7295   74.73 -0.2408  0.0245  0.2653  1070.8194  0.170297 -440.305533 -440.296319 -440.295375 -440.338801  35.146 -1888.098652 -1900.091604 -1911.353508 -1752.470112
93102    gdb_93103                 CC1CC=CCC11CC1       2.23480    1.715620    1.153900   0.2003   90.06 -0.2349  0.0336  0.2685  1165.0140  0.207354 -351.165316 -351.156757 -351.155813 -351.197909  34.822 -2221.724480 -2236.795991 -2249.836883 -2066.436083
93103    gdb_93104                 CC1CC=CCC11CO1       2.30071    1.629510    1.329890   1.6956   82.73 -0.2402  0.0284  0.2686  1086.9173  0.183219 -387.092716 -387.084302 -387.083358 -387.125329  33.258 -2039.834094 -2053.218861 -2065.073761 -1897.673185
93104    gdb_93105                 CC1CN=COC11CC1       2.43703    1.671180    1.358370   2.1114   78.90 -0.2393  0.0278  0.2671  1049.0258  0.171919 -403.153444 -403.145185 -403.144241 -403.185955  32.321 -1929.337289 -1941.930139 -1953.192044 -1793.489748
93105    gdb_93106                 CC1OC=NCC11CC1       2.32848    1.823530    1.199170   2.3373   79.04 -0.2426  0.0303  0.2728  1079.5681  0.172371 -403.153973 -403.145780 -403.144836 -403.186513  32.133 -1929.669241 -1942.303507 -1953.565411 -1793.839898
93106    gdb_93107                 CC1OC=NCC11CN1       2.39643    1.707400    1.352340   3.2499   75.29 -0.2393  0.0291  0.2684  1029.0985  0.161004 -419.194908 -419.186811 -419.185867 -419.227392  31.267 -1806.752151 -1818.557478 -1829.226386 -1677.265041
93107    gdb_93108                 CC1OC=NCC11CO1       2.42555    1.809990    1.186660   1.5613   71.85 -0.2481  0.0206  0.2687  1046.2704  0.148293 -439.077524 -439.069531 -439.068587 -439.110032  30.559 -1745.363573 -1756.345608 -1766.421520 -1622.629087
93108    gdb_93109                 OC1CC=CCC11CC1       2.36591    1.593770    1.328490   1.5194   82.84 -0.2438  0.0221  0.2660  1083.7331  0.183900 -387.092980 -387.084648 -387.083704 -387.125428  33.533 -2039.999756 -2053.435979 -2065.290879 -1897.735308
93109    gdb_93110                 OC1CC=CCC11CN1       2.39643    1.609150    1.340730   0.8875   79.43 -0.2416  0.0189  0.2605  1058.4711  0.172744 -403.134575 -403.126409 -403.125465 -403.166931  32.572 -1917.496822 -1930.148031 -1941.409935 -1781.552017
93110    gdb_93111                 OC1CC=CCC11CO1       2.40497    1.630320    1.359420   1.4751   75.76 -0.2518  0.0158  0.2677  1035.9815  0.159879 -423.017998 -423.009898 -423.008954 -423.050362  31.924 -1856.614643 -1868.418715 -1879.087623 -1727.412423
93111    gdb_93112                 OC1CN=COC11CC1       2.52548    1.677630    1.361820   1.5962   72.15 -0.2481  0.0176  0.2657  1007.1921  0.148275 -439.078069 -439.069943 -439.068998 -439.110761  31.153 -1745.705565 -1756.604141 -1766.679426 -1623.086541
93112    gdb_93113                  CC1CC=CCC1C#C       1.95241    1.668790    1.242110   0.5705   88.47 -0.2379  0.0290  0.2669  1147.8127  0.182701 -349.945391 -349.936451 -349.935507 -349.978520  35.061 -2084.062183 -2097.117508 -2108.972408 -1942.481092
93113    gdb_93114                  CC1CC=CCC1C#N       1.97992    1.679440    1.251970   3.8864   83.31 -0.2517  0.0152  0.2669  1120.9864  0.172514 -366.054831 -366.046231 -366.045287 -366.087854  32.951 -2004.132597 -2016.512094 -2027.773998 -1868.862364
93114    gdb_93115                  CC1CN=COC1C#C       2.08720    1.735070    1.259860   2.1275   77.13 -0.2478  0.0185  0.2663  1071.5951  0.147634 -401.927997 -401.919458 -401.918514 -401.960998  32.336 -1788.209887 -1798.849930 -1808.925842 -1666.040788
93115    gdb_93116                  CC1CN=COC1C#N       2.12048    1.742260    1.266100   3.5805   72.11 -0.2645  0.0000  0.2645  1046.6389  0.137145 -418.032934 -418.024682 -418.023738 -418.065871  30.422 -1705.454628 -1715.385585 -1724.868501 -1589.622742
93116    gdb_93117                  CC1OC=NCC1C#C       2.05697    1.783550    1.282980   2.1504   77.53 -0.2465  0.0217  0.2682  1062.5041  0.147620 -401.932372 -401.923831 -401.922887 -401.965371  32.335 -1790.955239 -1801.594027 -1811.669939 -1668.784884
93117    gdb_93118                  CC1OC=NCC1C#N       2.09179    1.787740    1.284860   4.2881   72.58 -0.2650  0.0060  0.2710  1039.0185  0.137288 -418.039654 -418.031450 -418.030506 -418.072539  30.286 -1709.671488 -1719.632566 -1729.115482 -1593.806972
93118    gdb_93119                  CN1CC=CCC1C#N       2.02673    1.743480    1.302960   3.3179   80.55 -0.2341  0.0138  0.2479  1077.5941  0.160651 -382.085388 -382.076876 -382.075932 -382.118364  32.133 -1874.703218 -1886.248756 -1896.917664 -1745.780866
93119    gdb_93120                  NC1CN=COC1C#N       2.17294    1.739490    1.278220   3.2993   68.57 -0.2474 -0.0022  0.2452  1017.9457  0.126342 -434.076466 -434.068334 -434.067390 -434.109275  30.013 -1584.167178 -1593.284257 -1602.174177 -1474.632345
93120    gdb_93121                  OC1CC=CCC1C#C       2.04189    1.653710    1.256570   1.3141   81.19 -0.2445  0.0223  0.2668  1096.4845  0.159446 -385.872141 -385.863541 -385.862597 -385.905034  33.654 -1901.763916 -1913.254861 -1923.923769 -1773.149671
93121    gdb_93122                  OC1CC=CCC1C#N       2.04719    1.676060    1.269790   3.1797   76.04 -0.2586  0.0076  0.2663  1069.9073  0.149171 -401.980304 -401.972038 -401.971093 -402.013076  31.597 -1821.033001 -1831.844353 -1841.919638 -1698.720201
93122    gdb_93123                  OC1CN=CNC1C#N       2.16728    1.722220    1.259840   3.6811   69.26 -0.2463  0.0061  0.2523  1022.6420  0.125928 -434.079805 -434.071443 -434.070499 -434.112857  30.637 -1586.262431 -1595.235182 -1604.125102 -1476.880082
93123    gdb_93124                  OC1CN=COC1C#C       2.12064    1.765140    1.288840   1.4203   70.16 -0.2488  0.0148  0.2636  1018.7251  0.123825 -437.848892 -437.840500 -437.839555 -437.881833  31.257 -1602.237555 -1611.192108 -1620.081401 -1493.145743
93124    gdb_93125                  OC1CN=COC1C#N       2.15996    1.774690    1.297950   4.0094   65.20 -0.2668 -0.0040  0.2627   992.6737  0.113393 -453.953533 -453.945457 -453.944513 -453.986350  29.302 -1519.296553 -1527.560219 -1535.857143 -1416.504304
93125    gdb_93126                  CC1CC=CCC1C=O       2.17179    1.520680    1.145480   2.6129   83.48 -0.2385 -0.0227  0.2158  1170.9478  0.182565 -387.121686 -387.112681 -387.111737 -387.155606  33.986 -2058.013029 -2071.026939 -2082.881839 -1916.672275
93126    gdb_93127                  CC1CC=CCN1C=O       2.19155    1.600450    1.016630   3.9882   82.03 -0.2363  0.0170  0.2533  1199.2741  0.172545 -403.189931 -403.181435 -403.180491 -403.223177  32.542 -1952.233210 -1964.677341 -1975.939245 -1816.846888
93127    gdb_93128                  CC1CN=COC1C=O       2.01501    1.847130    1.288630   3.8002   72.09 -0.2495 -0.0390  0.2105  1049.6884  0.147624 -439.104389 -439.095914 -439.094970 -439.137752  31.109 -1762.221602 -1772.901178 -1782.977090 -1640.023637
93128    gdb_93129                  CC1OC=NCC1C=O       2.29934    1.603930    1.174470   2.0419   72.46 -0.2534 -0.0340  0.2193  1088.3908  0.147438 -439.108825 -439.100184 -439.099240 -439.142739  31.311 -1765.005232 -1775.580641 -1785.656553 -1643.153024
93129    gdb_93130                  CN1CC=CCC1C=O       2.54264    1.414790    0.957790   2.5811   82.03 -0.2256 -0.0234  0.2022  1230.7096  0.170755 -403.154005 -403.145210 -403.144266 -403.187586  32.987 -1929.689321 -1941.945827 -1953.207731 -1794.513215
93130    gdb_93131                  OC1CC=CCC1C=O       2.78066    1.248070    1.050930   3.5087   76.87 -0.2398 -0.0196  0.2202  1188.8719  0.159516 -423.048150 -423.039510 -423.038566 -423.081910  32.465 -1875.535295 -1887.000512 -1897.669420 -1747.209077
93131    gdb_93132                  OC1CN=COC1C=O       3.05813    1.354890    1.121970   1.7832   65.15 -0.2586 -0.0390  0.2196  1075.4908  0.123743 -475.030811 -475.022429 -475.021485 -475.064360  30.070 -1579.717512 -1588.677713 -1597.567633 -1470.751202
93132    gdb_93133                 CC1CC=CCC2CC12       2.08577    1.789600    1.275630   0.2656   89.63 -0.2326  0.0302  0.2628  1123.4488  0.208331 -351.152906 -351.144510 -351.143566 -351.185258  34.214 -2213.937093 -2229.110888 -2242.151780 -2058.497466
93133    gdb_93134                 CC1CC=CCC2OC12       2.12900    1.838460    1.303450   1.7019   82.12 -0.2424  0.0213  0.2636  1072.1837  0.184106 -387.080612 -387.072352 -387.071408 -387.113058  32.707 -2032.238725 -2045.720128 -2057.575028 -1889.973022
93134    gdb_93135                 CC1CN=COC2CC12       2.21538    1.913140    1.364210   2.0891   78.64 -0.2339  0.0235  0.2575  1024.6991  0.172582 -403.136397 -403.128349 -403.127405 -403.168622  31.784 -1918.640143 -1931.365398 -1942.627302 -1782.613134
93135    gdb_93136                 CC1OC=NCC2CC12       2.19774    1.898590    1.332630   2.4940   78.29 -0.2339  0.0298  0.2637  1035.5164  0.173274 -403.138718 -403.130758 -403.129814 -403.170854  31.595 -1920.096591 -1932.877067 -1944.138971 -1784.013735
93136    gdb_93137                 CC1OC=NCC2NC12       2.56182    1.702390    1.200700   3.4171   76.79 -0.2329  0.0324  0.2652  1072.9551  0.161027 -419.184220 -419.176130 -419.175186 -419.216909  31.033 -1800.045335 -1811.855054 -1822.523962 -1670.686864
93137    gdb_93138                 CC1OC=NCC2OC12       2.60553    1.715250    1.205000   2.9658   73.15 -0.2437  0.0232  0.2668  1054.0610  0.148167 -439.067291 -439.059250 -439.058305 -439.100104  30.288 -1738.942273 -1749.894188 -1759.969472 -1616.399178
93138    gdb_93139                 OC1CC=CCC2CC12       2.23937    1.811250    1.329640   1.5151   82.73 -0.2444  0.0172  0.2616  1056.7608  0.184949 -387.083325 -387.075260 -387.074316 -387.115357  32.830 -2033.941157 -2047.544924 -2059.399824 -1891.415665
93139    gdb_93140                 OC1CC=CCC2NC12       2.27311    1.854650    1.334370   2.7112   79.28 -0.2341  0.0288  0.2628  1031.1363  0.173924 -403.130300 -403.122599 -403.121655 -403.162059  31.466 -1914.814221 -1927.757221 -1939.019125 -1778.494793
93140    gdb_93141                 OC1CC=CCC2OC12       2.45908    1.621710    1.120830   1.3707   76.39 -0.2447  0.0216  0.2663  1108.8584  0.160545 -423.011199 -423.003144 -423.002200 -423.043858  31.453 -1852.348210 -1864.180519 -1874.849427 -1723.331104
93141    gdb_93142                 OC1CC=CCN2CC12       2.29677    1.854280    1.363120   1.3022   79.87 -0.2162  0.0106  0.2268  1022.6937  0.173019 -403.116764 -403.108864 -403.107920 -403.148644  31.878 -1906.320259 -1919.138385 -1930.400289 -1770.076760
93142    gdb_93143                 OC1CN=COC2CC12       2.37411    1.926830    1.415440   2.1169   71.68 -0.2423  0.0081  0.2504   964.2728  0.149109 -439.064489 -439.056820 -439.055875 -439.096340  30.378 -1737.183993 -1748.369341 -1758.444625 -1614.037234
93143    gdb_93144                  CC1=CCC=CCC1O       2.37480    1.493840    1.035910   1.2520   85.66 -0.2236  0.0236  0.2472  1215.6057  0.182725 -387.099066 -387.089957 -387.089013 -387.132648  35.113 -2043.818776 -2056.767424 -2068.622324 -1902.265923
93144    gdb_93145                  CC1CC=CCC=C1C       2.31864    1.475160    1.006700   0.2606   92.95 -0.2260  0.0212  0.2472  1277.3412  0.206629 -351.170301 -351.161102 -351.160158 -351.203871  36.180 -2224.852612 -2239.522518 -2252.563410 -2070.177291
93145    gdb_93146                  CC1OC=NCC=C1C       2.44290    1.565160    1.063360   2.3151   82.18 -0.2328  0.0056  0.2384  1179.0227  0.170725 -403.154826 -403.145794 -403.144850 -403.188647  33.866 -1930.204506 -1942.312292 -1953.574196 -1795.179002
93146    gdb_93147                  CC1CC=CCC=CC1       2.39162    1.417080    0.976950   0.2433   92.43 -0.2240  0.0061  0.2301  1289.9505  0.207621 -351.163178 -351.154368 -351.153424 -351.196152  35.233 -2220.382866 -2235.296872 -2248.337764 -2065.333549
93147    gdb_93148                  CC1CC=CCN=CO1       2.54304    1.542820    1.048990   2.3293   81.41 -0.2382 -0.0057  0.2326  1174.1865  0.171741 -403.147640 -403.139114 -403.138170 -403.180532  32.888 -1925.695227 -1938.120532 -1949.382436 -1790.086767
93148    gdb_93149                  OC1CC=CCC=CC1       2.40635    1.439700    0.984130   1.2962   84.90 -0.2282  0.0017  0.2300  1232.0501  0.184118 -387.089441 -387.080901 -387.079956 -387.122171  34.005 -2037.779002 -2051.084703 -2062.938975 -1895.691511
93149    gdb_93150                  CC1CC=CCCC1=O       2.03074    1.685220    1.195020   2.6842   83.46 -0.2334 -0.0093  0.2241  1140.5457  0.183573 -387.124573 -387.115686 -387.114742 -387.158315  33.836 -2059.824648 -2072.912603 -2084.767503 -1918.372197
93150    gdb_93151                  CC1CC=CCNC1=O       2.40067    1.563080    1.043780   3.4190   80.71 -0.2376  0.0031  0.2407  1178.2678  0.172631 -403.188600 -403.179886 -403.178941 -403.222354  33.271 -1951.397995 -1963.705329 -1974.966606 -1816.330448
93151    gdb_93152                  CC1CC=CCOC1=N       2.18511    1.721580    1.215270   2.6091   81.25 -0.2554 -0.0029  0.2525  1102.7446  0.172014 -403.158412 -403.149637 -403.148693 -403.192335  33.055 -1932.454754 -1944.723810 -1955.985714 -1797.493255
93152    gdb_93153                  CC1CC=CCOC1=O       2.25230    1.742970    1.146690   4.1814   76.53 -0.2579 -0.0119  0.2460  1100.2209  0.160155 -423.058379 -423.049981 -423.049037 -423.091616  31.965 -1881.954084 -1893.571158 -1904.240066 -1753.299679
93153    gdb_93154                  CC1CN=COCC1=O       2.27011    1.714340    1.183730   1.1510   72.37 -0.2462 -0.0306  0.2156  1068.9771  0.147733 -439.099019 -439.090414 -439.089470 -439.132718  31.464 -1758.851879 -1769.449878 -1779.525790 -1636.864757
93154    gdb_93155                  CC1OC=NCCC1=O       2.27242    1.729330    1.177060   1.4200   72.67 -0.2461 -0.0292  0.2169  1072.1272  0.147571 -439.104356 -439.095750 -439.094806 -439.138186  31.542 -1762.200894 -1772.798266 -1782.874178 -1640.295976
93155    gdb_93156                  CN1CC=CCCC1=O       2.47700    1.568970    1.039250   3.4411   81.26 -0.2305  0.0021  0.2326  1176.1064  0.172467 -403.181326 -403.172536 -403.171592 -403.215121  32.850 -1946.833495 -1959.093138 -1970.355042 -1811.791675
93156    gdb_93157                  CN1CC=CCNC1=O       2.52538    1.630900    1.072490   3.7898   77.56 -0.2224 -0.0023  0.2201  1133.5285  0.160962 -419.237311 -419.228313 -419.227369 -419.271898  32.695 -1833.360415 -1844.600356 -1855.269264 -1705.192957
93157    gdb_93158                  CN1CC=CCOC1=O       2.43214    1.760780    1.150520   3.9685   73.82 -0.2416  0.0018  0.2433  1077.4178  0.148543 -439.117564 -439.109027 -439.108083 -439.151202  31.127 -1770.489033 -1781.129703 -1791.205615 -1648.463633
93158    gdb_93159                  NC1CC=CCOC1=O       2.03459    1.824760    1.353200   2.0632   72.99 -0.2366 -0.0109  0.2257  1032.8123  0.148969 -439.101016 -439.092538 -439.091594 -439.134481  31.594 -1760.105014 -1770.782707 -1780.858619 -1637.971055
93159    gdb_93160                  OC1CC=CCCC1=O       2.02143    1.747610    1.251360   1.4888   76.59 -0.2336 -0.0197  0.2139  1081.8860  0.160050 -423.048445 -423.039834 -423.038890 -423.081972  32.547 -1875.720410 -1887.203825 -1897.872733 -1747.247982
93160    gdb_93161                  OC1CC=CCNC1=O       2.47993    1.584630    1.075800   4.1674   73.37 -0.2541  0.0058  0.2599  1116.3467  0.149565 -439.125289 -439.117139 -439.116195 -439.158059  31.402 -1775.336540 -1786.220056 -1796.295968 -1652.766462
93161    gdb_93162                  OC1CC=CCOC1=N       2.46735    1.624340    1.101100   3.1935   74.53 -0.2580 -0.0014  0.2566  1102.2866  0.149054 -439.096035 -439.087992 -439.087048 -439.128672  31.199 -1756.979392 -1767.930051 -1778.005963 -1634.325855
93162    gdb_93163                  OC1CC=CCOC1=O       2.48241    1.631140    1.112080   3.7745   69.55 -0.2671 -0.0097  0.2574  1080.2803  0.136934 -458.996079 -458.988174 -458.987230 -459.028570  30.266 -1706.527041 -1716.675744 -1726.158660 -1590.519452
93163    gdb_93164                  OC1CN=COCC1=O       2.28187    1.687340    1.392790   1.8071   65.35 -0.2466 -0.0375  0.2092   981.0202  0.124352 -475.025409 -475.017327 -475.016383 -475.058346  30.013 -1576.327708 -1585.476162 -1594.366082 -1466.977363
93164    gdb_93165                  CC1CC=CCCC=C1       2.48873    1.371050    1.021300   0.1199   93.34 -0.2331  0.0231  0.2562  1277.2207  0.207913 -351.163973 -351.155125 -351.154181 -351.197194  35.102 -2220.881735 -2235.771896 -2248.812788 -2065.987414
93165    gdb_93166                  CC1CC=CCOC=N1       2.73759    1.485120    1.135120   1.5597   82.40 -0.2401  0.0118  0.2519  1141.6219  0.171977 -403.146843 -403.138436 -403.137492 -403.179706  32.597 -1925.195102 -1937.695081 -1948.956985 -1789.568444
93166    gdb_93167                  CC1CN=COCC=C1       2.66241    1.432910    1.067230   2.1883   81.63 -0.2373 -0.0032  0.2341  1178.1579  0.172863 -403.145438 -403.136980 -403.136036 -403.178552  32.402 -1924.313452 -1936.781428 -1948.043332 -1788.844299
93167    gdb_93168                  CC1OC=NCCC=C1       2.67834    1.494920    1.138650   1.8347   82.45 -0.2392  0.0118  0.2510  1142.3473  0.171804 -403.149621 -403.141164 -403.140219 -403.182518  32.709 -1926.938322 -1939.406926 -1950.668202 -1791.333000
93168    gdb_93169                  OC1CC=CCCC=C1       1.97261    1.755960    1.294120   1.4192   85.63 -0.2331  0.0138  0.2469  1108.7133  0.184451 -387.087486 -387.078945 -387.078001 -387.120308  33.729 -2036.552222 -2049.857295 -2061.712195 -1894.522462
93169    gdb_93170                  OC1CN=COCC=C1       2.10162    1.924770    1.430340   2.3968   73.99 -0.2442 -0.0005  0.2437   990.2775  0.148948 -439.070377 -439.062494 -439.061550 -439.102573  30.762 -1740.878766 -1751.929827 -1762.005739 -1617.948498
93170    gdb_93171              CC1CC(=O)C(=O)CN1       2.75357    1.327500    0.955090   4.1798   73.64 -0.2245 -0.0748  0.1497  1219.3701  0.147457 -439.112768 -439.104098 -439.103154 -439.146544  32.206 -1767.479500 -1778.036711 -1788.112623 -1645.540696
93171    gdb_93172              CC1CC(=O)C(=O)CO1       2.85568    1.344050    0.951500   4.0016   69.64 -0.2397 -0.0886  0.1511  1199.3164  0.134460 -458.992025 -458.983468 -458.982524 -459.025839  31.382 -1703.983119 -1713.722686 -1723.205602 -1588.805725
93172    gdb_93173              CC1CCC(=O)C(=N)N1       2.80839    1.354930    0.952170   4.6468   78.86 -0.2280 -0.0554  0.1725  1232.0126  0.160878 -419.253055 -419.244484 -419.243540 -419.286438  32.684 -1843.239917 -1854.747804 -1865.416712 -1714.316937
93173    gdb_93174              CC1CCC(=O)C(=N)O1       2.78359    1.399800    0.969700   5.2985   74.95 -0.2524 -0.0621  0.1903  1200.9045  0.147460 -439.120890 -439.112314 -439.111370 -439.155036  31.873 -1772.576128 -1783.192325 -1793.268237 -1650.869502
93174    gdb_93175              CC1CCC(=O)C(=O)C1       2.68862    1.304240    0.943670   4.7659   76.31 -0.2316 -0.0689  0.1628  1251.7993  0.158806 -423.075787 -423.067020 -423.066076 -423.109605  32.734 -1892.877761 -1904.263284 -1914.932192 -1764.587938
93175    gdb_93176              CC1CCC(=O)C(=O)N1       2.74426    1.369520    0.958650   6.1852   74.04 -0.2377 -0.0582  0.1795  1211.9119  0.148415 -439.147835 -439.139339 -439.138395 -439.181315  31.901 -1789.484358 -1800.150756 -1810.226668 -1667.359811
93176    gdb_93177              CC1CCC(=O)C(=O)O1       2.79047    1.405300    0.975150   5.9047   69.70 -0.2540 -0.0759  0.1781  1180.7930  0.135261 -459.019884 -459.011437 -459.010493 -459.053809  31.049 -1721.464892 -1731.273486 -1740.756402 -1606.357152
93177    gdb_93178              CC1CNC(=N)C(=N)O1       2.91075    1.425000    0.989740   4.8141   76.48 -0.2288 -0.0290  0.1998  1182.3276  0.149659 -435.294285 -435.285887 -435.284943 -435.327452  31.848 -1720.507941 -1731.235208 -1741.311120 -1597.826794
93178    gdb_93179              CC1CNC(=N)C(=O)C1       2.88763    1.315300    0.937140   4.6447   78.51 -0.2281 -0.0553  0.1728  1246.5813  0.160848 -419.250719 -419.242081 -419.241137 -419.284161  32.728 -1841.774056 -1853.239900 -1863.908808 -1712.888099
93179    gdb_93180              CC1CNC(=N)C(=O)N1       2.91057    1.388540    0.973340   5.6596   75.66 -0.2327 -0.0269  0.2058  1194.8495  0.150535 -435.321809 -435.313481 -435.312537 -435.354710  31.810 -1737.779499 -1748.550691 -1758.626603 -1614.931435
93180    gdb_93181              CC1CNC(=N)C(=O)O1       2.93047    1.430080    0.995620   5.2243   71.63 -0.2419 -0.0439  0.1980  1161.4156  0.137483 -455.194618 -455.186369 -455.185425 -455.227620  30.928 -1670.236940 -1680.169153 -1689.652069 -1554.189818
93181    gdb_93182              CC1CNC(=O)C(=N)N1       2.49113    1.565630    1.155090   5.5265   74.65 -0.2310 -0.0267  0.2042  1097.6193  0.150600 -435.320135 -435.311815 -435.310871 -435.353071  31.773 -1736.729049 -1747.505261 -1757.581173 -1613.902947
93182    gdb_93183              CC1CNC(=O)C(=N)O1       2.94766    1.422170    0.994220   5.6852   71.43 -0.2605 -0.0380  0.2225  1161.4416  0.137506 -455.194502 -455.186247 -455.185302 -455.227476  30.905 -1670.164149 -1680.092597 -1689.574885 -1554.099457
93183    gdb_93184              CC1CNC(=O)C(=O)C1       2.85378    1.318660    0.937440   6.1424   73.67 -0.2379 -0.0580  0.1799  1229.3791  0.148405 -439.145545 -439.136976 -439.136032 -439.179072  31.940 -1788.047362 -1798.667952 -1808.743864 -1665.952309
93184    gdb_93185              CC1CNC(=O)C(=O)N1       2.89031    1.382620    0.968930   7.1307   70.94 -0.2421 -0.0331  0.2090  1182.3105  0.137660 -455.215328 -455.206944 -455.206000 -455.248482  31.340 -1683.232652 -1693.080150 -1702.563066 -1567.280911
93185    gdb_93186              CC1CNC(=O)C(=O)O1       2.89712    1.426570    0.999540   6.8925   66.93 -0.2574 -0.0481  0.2092  1144.8156  0.124767 -475.089044 -475.080789 -475.079845 -475.122180  30.365 -1616.259244 -1625.299138 -1634.189058 -1507.033772
93186    gdb_93187              CC1COC(=N)C(=N)N1       2.92295    1.405870    0.981380   4.7054   76.71 -0.2295 -0.0299  0.1996  1189.9814  0.149797 -435.292251 -435.283882 -435.282938 -435.325377  31.759 -1719.231588 -1729.977052 -1740.052964 -1596.524713
93187    gdb_93188              CC1COC(=N)C(=N)O1       2.92290    1.452790    1.012620   4.7570   72.46 -0.2591 -0.0413  0.2178  1151.7186  0.136913 -455.165194 -455.156970 -455.156026 -455.198352  30.684 -1651.773115 -1661.721016 -1671.203932 -1535.823885
93188    gdb_93189              CC1COC(=N)C(=O)C1       2.85752    1.342990    0.949070   5.2295   74.88 -0.2531 -0.0626  0.1905  1221.6003  0.147667 -439.116515 -439.107931 -439.106987 -439.150504  31.785 -1769.830776 -1780.441953 -1790.517865 -1648.025632
93189    gdb_93190              CC1COC(=N)C(=O)N1       2.88274    1.415090    0.988140   6.2776   72.34 -0.2548 -0.0349  0.2199  1169.9929  0.137083 -455.187425 -455.179081 -455.178137 -455.220700  31.108 -1665.723268 -1675.595867 -1685.078783 -1549.847456
93190    gdb_93191              CC1COC(=N)C(=O)O1       2.94320    1.457630    1.016620   4.7979   67.53 -0.2767 -0.0568  0.2199  1131.1072  0.124764 -475.064915 -475.056851 -475.055907 -475.097879  29.762 -1601.118079 -1610.277828 -1619.167748 -1491.784676
93191    gdb_93192              CC1COC(=O)C(=N)N1       2.51034    1.592520    1.175480   5.1216   70.78 -0.2408 -0.0448  0.1960  1071.9242  0.137745 -455.190999 -455.182831 -455.181886 -455.223942  30.750 -1667.965985 -1677.949026 -1687.431314 -1551.881840
93192    gdb_93193              CC1COC(=O)C(=N)O1       2.95772    1.449140    1.014580   4.7155   67.44 -0.2765 -0.0570  0.2195  1132.1195  0.124769 -475.064832 -475.056759 -475.055815 -475.097792  29.763 -1601.065996 -1610.220097 -1619.110017 -1491.730083
93193    gdb_93194              CC1COC(=O)C(=O)C1       2.87228    1.342300    0.952540   5.9656   69.44 -0.2552 -0.0766  0.1786  1201.3444  0.135444 -459.015424 -459.006947 -459.006003 -459.049267  30.977 -1718.666202 -1728.455970 -1737.938886 -1603.507006
93194    gdb_93195              CC1COC(=O)C(=O)N1       2.89935    1.412710    0.991930   7.0055   66.98 -0.2583 -0.0492  0.2091  1150.1854  0.124873 -475.086860 -475.078629 -475.077685 -475.120000  30.286 -1614.888764 -1623.943719 -1632.833639 -1505.665802
93195    gdb_93196              CC1COC(=O)C(=O)O1       2.90015    1.458440    1.026690   6.1827   62.92 -0.2763 -0.0658  0.2105  1111.7874  0.112133 -494.959971 -494.951936 -494.950992 -494.992976  29.139 -1547.535713 -1555.825107 -1564.122031 -1444.965602
93196    gdb_93197              CC1OCC(=O)C(=N)O1       2.87806    1.459420    1.013690   4.1548   67.84 -0.2587 -0.0733  0.1853  1132.7310  0.123474 -475.044200 -475.035945 -475.035001 -475.077645  30.278 -1588.119230 -1597.159125 -1606.049045 -1479.087659
93197    gdb_93198              CC1OCC(=O)C(=O)O1       2.89005    1.463780    1.016740   4.7771   62.68 -0.2613 -0.0875  0.1738  1114.0892  0.111236 -494.942248 -494.934107 -494.933163 -494.975610  29.459 -1536.414371 -1544.637249 -1552.934173 -1434.068281
93198    gdb_93199              CN1CCC(=O)C(=O)C1       2.82577    1.349320    0.954000   4.8154   73.54 -0.2325 -0.0816  0.1509  1212.6065  0.147043 -439.104974 -439.096364 -439.095420 -439.138803  31.711 -1762.588695 -1773.183557 -1783.259469 -1640.683149
93199    gdb_93200              OC1CCC(=O)C(=O)C1       2.73213    1.310530    0.946640   3.8452   69.11 -0.2364 -0.0750  0.1614  1195.5756  0.135269 -458.999195 -458.990699 -458.989755 -459.032780  31.525 -1708.482359 -1718.260204 -1727.743120 -1593.161265
93200    gdb_93201              OC1CNC(=N)C(=O)C1       2.93037    1.325820    0.942010   4.5137   71.31 -0.2342 -0.0597  0.1744  1188.8361  0.137362 -455.173502 -455.165175 -455.164231 -455.206607  31.476 -1656.986460 -1666.869727 -1676.352643 -1541.003972
93201    gdb_93202              OC1CNC(=O)C(=O)C1       2.89818    1.327120    0.941010   6.1004   66.59 -0.2427 -0.0628  0.1799  1172.9131  0.124806 -475.067821 -475.059521 -475.058577 -475.101104  30.764 -1602.941620 -1611.953277 -1620.843197 -1493.808392
93202    gdb_93203              OC1COC(=N)C(=O)C1       2.90050    1.353260    0.954390   5.1795   67.73 -0.2593 -0.0673  0.1920  1164.2549  0.124135 -475.038391 -475.030115 -475.029171 -475.072027  30.557 -1584.474030 -1593.500747 -1602.390667 -1475.562313
93203    gdb_93204              OC1COC(=O)C(=O)C1       2.91400    1.353110    0.958580   5.4853   62.40 -0.2608 -0.0815  0.1793  1143.6722  0.111918 -494.936957 -494.928798 -494.927854 -494.970425  29.735 -1533.094221 -1541.305804 -1549.602728 -1430.814646
93204    gdb_93205                CC1=CC(O)CCC1=O       2.69847    1.312250    0.925830   3.1698   79.47 -0.2397 -0.0481  0.1916  1256.6762  0.158887 -423.069293 -423.060314 -423.059370 -423.102949  33.675 -1888.802718 -1900.055209 -1910.724117 -1760.411239
93205    gdb_93206                CC1=CC(O)CNC1=O       2.57612    1.445430    1.064110   2.1891   75.46 -0.2479 -0.0373  0.2106  1152.7140  0.148674 -439.136108 -439.127383 -439.126439 -439.169437  32.726 -1782.125560 -1792.648258 -1802.724170 -1659.906260
93206    gdb_93207                CC1=CC(O)COC1=N       2.81619    1.357950    0.953190   2.7833   77.66 -0.2502 -0.0314  0.2189  1214.3882  0.147756 -439.106306 -439.097509 -439.096565 -439.139721  32.824 -1763.424537 -1773.902055 -1783.977967 -1641.259202
93207    gdb_93208                CC1=CC(O)COC1=O       2.85309    1.352670    0.955610   4.4109   71.82 -0.2660 -0.0447  0.2213  1194.7427  0.135375 -459.006011 -458.997278 -458.996334 -459.039448  32.009 -1712.759460 -1722.388586 -1731.871502 -1597.345495
93208    gdb_93209              CC1CCC(=O)C(C)=C1       2.64558    1.310090    0.924220   3.2799   87.11 -0.2346 -0.0428  0.1918  1310.8165  0.182577 -387.147199 -387.138033 -387.137089 -387.180957  34.776 -2074.022667 -2086.935547 -2098.790447 -1932.580255
93209    gdb_93210              CC1CCC(=O)C(N)=N1       2.75875    1.380680    0.966520   0.9914   79.83 -0.2276 -0.0559  0.1717  1224.4359  0.160151 -419.258070 -419.249330 -419.248386 -419.291200  33.774 -1846.386874 -1857.788713 -1868.457621 -1717.305135
93210    gdb_93211              CC1CNC(=O)C(C)=C1       2.78379    1.322250    0.933720   3.7815   83.18 -0.2376 -0.0252  0.2124  1280.4052  0.171885 -403.211893 -403.202853 -403.201909 -403.245422  34.152 -1966.014562 -1978.117328 -1989.379233 -1830.805826
93211    gdb_93212              CC1CNC(=O)C(N)=N1       2.91762    1.389230    0.978350   1.8869   76.00 -0.2278 -0.0270  0.2009  1194.2620  0.149805 -435.327223 -435.318691 -435.317747 -435.360048  32.922 -1741.176833 -1751.820013 -1761.895925 -1618.281078
93212    gdb_93213              CC1COC(=N)C(N)=N1       2.89823    1.421330    0.995570   1.0144   77.87 -0.2317 -0.0301  0.2016  1183.7869  0.149371 -435.300853 -435.292410 -435.291465 -435.333677  32.586 -1724.629420 -1735.328449 -1745.403733 -1601.733038
93213    gdb_93214              CC1COC(=O)C(C)=C1       2.80818    1.347220    0.951860   4.5658   79.41 -0.2610 -0.0392  0.2218  1249.4798  0.159189 -423.085742 -423.076885 -423.075941 -423.119191  33.029 -1899.124613 -1910.453661 -1921.122569 -1770.603240
93214    gdb_93215              CC1COC(=O)C(N)=N1       2.92863    1.418260    0.998670   2.1492   72.28 -0.2422 -0.0444  0.1977  1163.7556  0.137113 -455.199349 -455.191006 -455.190062 -455.232103  31.754 -1673.205685 -1683.078912 -1692.561828 -1557.002941
93215    gdb_93216              CC1NCC(=O)C(C)=C1       2.70966    1.340800    0.943260   3.5175   84.19 -0.2246 -0.0440  0.1806  1273.6829  0.171008 -403.183578 -403.174505 -403.173561 -403.217254  34.186 -1948.246645 -1960.328703 -1971.590607 -1813.130152
93216    gdb_93217              CC1OCC(=O)C(C)=C1       2.75312    1.355780    0.954830   3.1060   80.35 -0.2328 -0.0517  0.1811  1246.9852  0.158138 -423.063173 -423.054153 -423.053209 -423.096936  33.435 -1884.962362 -1896.189126 -1906.858034 -1756.638027
93217    gdb_93218                CC1=CN(CCC1=O)C       2.77696    1.335390    0.934480   4.9954   87.26 -0.2011 -0.0248  0.1763  1276.3075  0.171385 -403.193702 -403.184505 -403.183560 -403.227553  33.936 -1954.599546 -1966.603793 -1977.865070 -1819.592867
93218    gdb_93219               CC1CC(C)C(=O)CN1       2.58552    1.288750    0.930390   2.4941   82.65 -0.2107 -0.0142  0.1966  1317.9888  0.194760 -404.382644 -404.373265 -404.372321 -404.416603  35.746 -2072.819732 -2086.486878 -2098.934774 -1924.509862
93219    gdb_93220               CC1CC(C)C(=O)CO1       2.67297    1.296700    0.931010   2.8719   79.24 -0.2297 -0.0199  0.2098  1297.7058  0.181728 -424.262344 -424.253041 -424.252097 -424.296331  34.959 -2009.601338 -2022.427622 -2034.282522 -1868.046602
93220    gdb_93221               CC1CC(O)C(=O)CN1       2.68693    1.302420    0.948700   2.2831   75.69 -0.2258 -0.0292  0.1966  1255.3348  0.171771 -440.310645 -440.301856 -440.300912 -440.343898  33.910 -1891.306478 -1903.566122 -1914.828026 -1755.668526
93221    gdb_93222               CC1CC(O)C(=O)CO1       2.77230    1.313760    0.952980   2.4699   72.25 -0.2465 -0.0352  0.2113  1232.8401  0.158719 -460.189174 -460.180458 -460.179514 -460.222406  33.152 -1827.353271 -1838.770170 -1849.439078 -1698.439705
93222    gdb_93223                 CC1CC(O)CCC1=O       2.55797    1.280140    0.919740   2.9321   78.56 -0.2375 -0.0142  0.2233  1294.4745  0.182647 -424.269498 -424.260315 -424.259371 -424.303242  35.062 -2014.090537 -2026.992122 -2038.847022 -1872.383317
93223    gdb_93224                 CC1CC(O)CNC1=O       2.72915    1.272880    0.913110   3.4905   75.69 -0.2389  0.0263  0.2652  1274.9940  0.172199 -440.335638 -440.326598 -440.325653 -440.369359  34.267 -1906.989811 -1919.091949 -1930.353226 -1771.645532
93224    gdb_93225                 CC1CC(O)COC1=N       2.68427    1.311240    0.930030   2.8107   76.69 -0.2576  0.0173  0.2749  1262.7512  0.171615 -440.305117 -440.296133 -440.295188 -440.338743  34.126 -1887.837609 -1899.974888 -1911.236164 -1752.433717
93225    gdb_93226                 CC1CC(O)COC1=O       2.73993    1.297300    0.926010   3.6459   71.74 -0.2617  0.0067  0.2684  1247.5028  0.159316 -460.206314 -460.197392 -460.196448 -460.240091  33.282 -1838.108775 -1849.396407 -1860.065315 -1709.537201
93226    gdb_93227               CC1CCC(=O)C(C)C1       2.52565    1.269580    0.916310   2.8931   85.84 -0.2330 -0.0095  0.2235  1352.1277  0.206169 -388.345751 -388.336307 -388.335363 -388.379697  36.269 -2198.273214 -2212.788752 -2225.829644 -2043.577812
93227    gdb_93228               CC1CCC(=O)C(C)N1       2.51912    1.329830    0.946370   2.4562   82.94 -0.2095 -0.0133  0.1963  1304.3062  0.194803 -404.384464 -404.375122 -404.374178 -404.418362  35.742 -2073.961798 -2087.652162 -2100.100058 -1925.613650
93228    gdb_93229               CC1CCC(=O)C(C)O1       2.56630    1.369980    0.956300   2.7947   79.49 -0.2280 -0.0189  0.2090  1273.8365  0.181618 -424.266260 -424.256957 -424.256013 -424.300261  35.051 -2012.058663 -2024.884947 -2036.739847 -1870.512713
93229    gdb_93230               CC1CCC(=O)C(O)C1       2.62765    1.280300    0.931580   3.1876   78.70 -0.2554 -0.0249  0.2305  1291.2876  0.183155 -424.274222 -424.265363 -424.264419 -424.307497  34.437 -2017.054889 -2030.159787 -2042.014687 -1875.053368
93230    gdb_93231               CC1CCC(=O)N(C)C1       2.73226    1.281970    0.914920   3.7530   83.64 -0.2312  0.0338  0.2650  1324.0921  0.195426 -404.407636 -404.398225 -404.397281 -404.441778  35.150 -2088.502437 -2102.149502 -2114.597398 -1940.307401
93231    gdb_93232               CC1CN(C)C(=O)CN1       2.78851    1.303150    0.929870   3.7017   80.02 -0.2135  0.0322  0.2456  1290.0228  0.184134 -420.445668 -420.436363 -420.435418 -420.479684  34.588 -1963.763688 -1976.588089 -1988.442362 -1821.866960
93232    gdb_93233               CC1CN(C)C(=O)CO1       2.84940    1.325140    0.944930   3.6499   76.89 -0.2337  0.0290  0.2628  1260.1358  0.171244 -440.326523 -440.317328 -440.316384 -440.360452  33.748 -1901.270066 -1913.274941 -1924.536845 -1766.056310
93233    gdb_93234                 CC1CN(C)CCC1=O       2.62976    1.317190    0.940790   2.7413   83.25 -0.2230 -0.0118  0.2112  1302.3952  0.194624 -404.377868 -404.368598 -404.367654 -404.411672  35.177 -2069.822749 -2083.558293 -2096.006189 -1921.415615
93234    gdb_93235               CC1CNC(=O)C(C)C1       2.69872    1.262200    0.907730   3.7510   82.90 -0.2343  0.0308  0.2651  1334.2638  0.195668 -404.412859 -404.403529 -404.402585 -404.446848  35.491 -2091.779916 -2105.477810 -2117.925706 -1943.488872
93235    gdb_93236               CC1CNC(=O)C(C)N1       2.70608    1.314840    0.939160   3.6171   79.52 -0.2123  0.0303  0.2427  1285.7172  0.184190 -420.452517 -420.443282 -420.442338 -420.486432  35.028 -1968.061497 -1980.929824 -1992.784724 -1826.101391
93236    gdb_93237               CC1CNC(=O)C(C)O1       2.72631    1.364610    0.966940   3.5537   76.42 -0.2324  0.0279  0.2603  1244.9049  0.171280 -440.335096 -440.325970 -440.325026 -440.368894  34.227 -1906.649701 -1918.697874 -1929.959778 -1771.353741
93237    gdb_93238               CC1CNC(=O)C(O)C1       2.81280    1.277570    0.921650   4.2119   75.59 -0.2468  0.0171  0.2639  1273.6487  0.172784 -440.340445 -440.331738 -440.330794 -440.373640  33.573 -1910.006247 -1922.317346 -1933.579250 -1774.331898
93238    gdb_93239               CC1CNC(=O)N(C)C1       2.83165    1.308230    0.932420   4.0846   80.20 -0.2246  0.0587  0.2833  1287.6758  0.184270 -420.466500 -420.457057 -420.456113 -420.500721  34.742 -1976.835955 -1989.573760 -2001.428660 -1835.067867
93239    gdb_93240               CC1COC(=N)C(C)C1       2.65628    1.299200    0.924430   3.0769   83.99 -0.2537  0.0218  0.2755  1321.3623  0.195118 -404.382829 -404.373568 -404.372624 -404.416690  35.341 -2072.935821 -2086.677013 -2099.124909 -1924.564455
93240    gdb_93241               CC1COC(=N)C(C)N1       2.67083    1.351730    0.948660   2.8433   80.88 -0.2263  0.0195  0.2458  1277.9389  0.183695 -420.422259 -420.413103 -420.412159 -420.456102  34.799 -1949.074329 -1961.992230 -1973.847130 -1807.069043
93241    gdb_93242               CC1COC(=N)C(C)O1       2.69940    1.399680    0.972390   2.8274   77.65 -0.2520  0.0184  0.2704  1240.1947  0.170715 -440.304709 -440.295611 -440.294667 -440.338584  34.044 -1887.581585 -1899.647328 -1910.909232 -1752.333943
93242    gdb_93243               CC1COC(=N)C(O)C1       2.76977    1.308850    0.938380   3.3078   76.72 -0.2598  0.0113  0.2710  1262.2808  0.171985 -440.311052 -440.302306 -440.301362 -440.344291  33.677 -1891.561875 -1903.848501 -1915.110405 -1755.915137
93243    gdb_93244               CC1COC(=O)C(C)C1       2.71184    1.285510    0.920640   4.3780   78.95 -0.2564  0.0118  0.2682  1306.2904  0.182808 -424.284331 -424.275126 -424.274182 -424.318356  34.508 -2023.398378 -2036.286158 -2048.141058 -1881.867488
93244    gdb_93245               CC1COC(=O)C(C)N1       2.71592    1.338460    0.953280   3.9142   75.63 -0.2247  0.0109  0.2356  1258.0987  0.171423 -440.323693 -440.314612 -440.313668 -440.357614  33.953 -1899.494216 -1911.570627 -1922.832531 -1764.275439
93245    gdb_93246               CC1COC(=O)C(C)O1       2.73437    1.387760    0.982910   3.7425   72.53 -0.2492  0.0078  0.2570  1217.4341  0.158501 -460.206250 -460.197271 -460.196326 -460.240078  33.148 -1838.068615 -1849.320479 -1859.988759 -1709.529044
93246    gdb_93247               CC1COC(=O)C(N)C1       2.73359    1.297570    0.926590   3.7893   75.17 -0.2427  0.0063  0.2489  1275.0185  0.172254 -440.328441 -440.319408 -440.318464 -440.362157  33.942 -1902.473629 -1914.580160 -1925.842064 -1767.126212
93247    gdb_93248               CC1COC(=O)C(O)C1       2.81491    1.302120    0.935060   3.9795   71.73 -0.2649 -0.0019  0.2630  1246.2897  0.159752 -460.210502 -460.201843 -460.200898 -460.243778  32.792 -1840.736783 -1852.189450 -1862.857730 -1711.850827
93248    gdb_93249               CC1COC(=O)N(C)C1       2.86404    1.329860    0.950750   5.1417   76.46 -0.2388  0.0548  0.2937  1257.0416  0.171776 -440.340473 -440.331270 -440.330325 -440.374644  33.420 -1910.023817 -1922.023671 -1933.284948 -1774.961917
93249    gdb_93250               CC1OCC(=O)C(C)O1       2.70426    1.402230    0.976320   2.0783   72.29 -0.2341 -0.0305  0.2036  1217.9340  0.157489 -460.188762 -460.179690 -460.178746 -460.222717  33.517 -1827.094737 -1838.288243 -1848.957151 -1698.634860
93250    gdb_93251                 CN1CC(O)CCC1=O       2.77471    1.287250    0.917940   3.4809   76.40 -0.2360  0.0294  0.2654  1267.2862  0.171869 -440.330556 -440.321398 -440.320453 -440.364512  33.966 -1903.800810 -1915.828903 -1927.090179 -1768.603996
93251    gdb_93252                 CN1CC(O)CNC1=O       2.86489    1.320840    0.938140   3.6190   73.00 -0.2283  0.0545  0.2828  1228.9701  0.160774 -456.388648 -456.379461 -456.378517 -456.422671  33.545 -1791.649892 -1802.770606 -1813.439514 -1662.872495
93252    gdb_93253                 CN1CC(O)COC1=O       2.89862    1.343000    0.957470   4.2456   69.24 -0.2427  0.0481  0.2908  1198.1014  0.148234 -476.261799 -476.252855 -476.251911 -476.295754  32.239 -1724.321941 -1734.706587 -1744.782499 -1602.239437
93253    gdb_93254               CN1CCC(=O)C(O)C1       2.73837    1.330910    0.960210   3.0556   76.14 -0.2283 -0.0268  0.2015  1240.1056  0.171649 -440.305561 -440.296892 -440.295948 -440.338649  33.341 -1888.116223 -1900.451167 -1911.713071 -1752.374731
93254    gdb_93255                 NC1CC(O)COC1=O       2.76174    1.309520    0.931920   3.2480   68.01 -0.2463  0.0010  0.2472  1216.7399  0.148712 -476.250158 -476.241404 -476.240460 -476.283629  32.737 -1717.017109 -1727.520982 -1737.596894 -1594.630891
93255    gdb_93256               OC1CCC(=O)C(O)C1       2.66061    1.291000    0.935700   3.8439   71.47 -0.2593 -0.0296  0.2297  1233.8559  0.159548 -460.197072 -460.188458 -460.187514 -460.230155  33.274 -1832.309337 -1843.790242 -1854.459150 -1703.302272
93256    gdb_93257               OC1CNC(=O)C(O)C1       2.84650    1.287720    0.926570   4.5245   68.45 -0.2509  0.0119  0.2627  1215.5048  0.149139 -476.262401 -476.253928 -476.252984 -476.295415  32.440 -1724.699701 -1735.379905 -1745.455817 -1602.026712
93257    gdb_93258               OC1COC(=N)C(O)C1       2.80124    1.320010    0.943790   3.6498   69.51 -0.2634  0.0064  0.2698  1204.5018  0.148374 -476.232544 -476.224052 -476.223108 -476.265569  32.511 -1705.964165 -1716.632446 -1726.708358 -1583.298078
93258    gdb_93259               OC1COC(=O)C(O)C1       2.84524    1.313430    0.940300   3.8402   64.60 -0.2688 -0.0074  0.2615  1188.4983  0.136107 -496.131668 -496.123252 -496.122308 -496.164750  31.644 -1654.934506 -1664.761924 -1674.244840 -1539.041751
93259    gdb_93260               CC1(C)C(O)CCC1=O       2.15766    1.634490    1.189300   3.2461   77.93 -0.2352 -0.0148  0.2205  1129.9644  0.181008 -424.266885 -424.257196 -424.256252 -424.300895  36.738 -2012.450856 -2025.034921 -2036.889821 -1870.910553
93260    gdb_93261               CC1(C)C(O)CNC1=O       2.23178    1.647380    1.209030   4.1710   74.94 -0.2382  0.0354  0.2736  1099.0796  0.170491 -440.336672 -440.327108 -440.326164 -440.370428  35.982 -1907.638655 -1919.411979 -1930.673883 -1772.316339
93261    gdb_93262               CC1(C)C(O)COC1=N       1.96228    1.765830    1.399590   3.9036   75.69 -0.2540  0.0337  0.2877  1063.5478  0.170329 -440.309457 -440.300145 -440.299201 -440.342966  35.389 -1890.560998 -1902.492454 -1913.754358 -1755.083687
93262    gdb_93263               CC1(C)C(O)COC1=O       1.98108    1.768900    1.400560   4.9251   70.68 -0.2604  0.0171  0.2774  1044.8438  0.158257 -460.211893 -460.202731 -460.201787 -460.245297  34.401 -1841.609648 -1852.746678 -1863.415586 -1712.804013
93263    gdb_93264               CC1(N)C(O)COC1=O       2.29061    1.676230    1.232370   3.9610   67.29 -0.2469  0.0098  0.2567  1051.5664  0.147296 -476.256758 -476.247585 -476.246641 -476.290191  34.185 -1721.158668 -1731.399615 -1741.475527 -1598.748605
93264    gdb_93265               CC1(O)C(O)CCC1=O       2.21083    1.655180    1.211900   1.3085   70.62 -0.2493 -0.0308  0.2185  1081.3339  0.157623 -460.196573 -460.187318 -460.186374 -460.230213  35.208 -1831.996210 -1843.074882 -1853.743790 -1703.338668
93265    gdb_93266               CC1(O)C(O)CNC1=O       2.29907    1.663330    1.222780   2.4463   67.60 -0.2503  0.0225  0.2727  1053.7830  0.147317 -476.267299 -476.258264 -476.257320 -476.300505  34.358 -1727.773240 -1738.100784 -1748.176696 -1605.220733
93266    gdb_93267               CC1(O)C(O)COC1=N       2.29427    1.684130    1.233530   1.3475   68.46 -0.2675  0.0166  0.2841  1050.9082  0.146870 -476.240101 -476.231121 -476.230177 -476.273291  34.130 -1710.706251 -1721.068307 -1731.144219 -1588.143703
93267    gdb_93268               CC1(O)C(O)COC1=O       2.30698    1.683040    1.236190   2.6814   63.53 -0.2697 -0.0002  0.2695  1032.7626  0.134734 -496.140572 -496.131714 -496.130769 -496.173718  33.167 -1660.521846 -1670.071905 -1679.554194 -1544.669252
93268    gdb_93269               CC1CCC(=O)C1(C)C       2.12809    1.599010    1.170810   2.6754   84.69 -0.2318 -0.0120  0.2198  1184.9917  0.204625 -388.341925 -388.332081 -388.331136 -388.375981  37.867 -2195.872364 -2210.136899 -2223.177163 -2041.245989
93269    gdb_93270               CC1CCC(=O)C1(C)O       2.17766    1.628910    1.196390   2.5304   77.75 -0.2449 -0.0257  0.2192  1134.4454  0.181136 -424.270874 -424.261385 -424.260441 -424.304609  36.481 -2014.953989 -2027.663557 -2039.518457 -1873.241122
93270    gdb_93271               CC1CNC(=O)C1(C)C       2.20035    1.612980    1.190160   3.6046   81.57 -0.2341  0.0385  0.2726  1153.5987  0.194242 -404.412861 -404.403168 -404.402224 -404.446632  37.048 -2091.781171 -2105.251279 -2117.699175 -1943.353330
93271    gdb_93272               CC1CNC(=O)C1(C)O       2.26511    1.637960    1.208750   3.5833   74.65 -0.2463  0.0279  0.2742  1105.6986  0.170831 -440.342344 -440.333062 -440.332118 -440.375710  35.611 -1911.197886 -1923.148168 -1934.410072 -1775.630842
93272    gdb_93273               CC1COC(=N)C1(C)C       2.20167    1.629530    1.200260   2.9492   82.47 -0.2534  0.0339  0.2873  1150.7170  0.194070 -404.386435 -404.376897 -404.375952 -404.420063  36.634 -2075.198618 -2088.765990 -2101.213259 -1926.681043
93273    gdb_93274               CC1COC(=N)C1(C)O       2.26219    1.656300    1.220040   2.4754   75.55 -0.2663  0.0221  0.2884  1102.3709  0.170458 -440.316082 -440.306875 -440.305931 -440.349396  35.349 -1894.718245 -1906.715589 -1917.977493 -1759.118570
93274    gdb_93275               CC1COC(=O)C1(C)C       2.21235    1.631680    1.204410   4.2599   77.35 -0.2586  0.0175  0.2760  1131.1886  0.181877 -424.288926 -424.279484 -424.278540 -424.322535  35.719 -2026.281782 -2039.020842 -2050.875742 -1884.489848
93275    gdb_93276               CC1COC(=O)C1(C)O       2.27529    1.655800    1.222700   3.4169   70.50 -0.2669  0.0054  0.2723  1084.0019  0.158317 -460.216757 -460.207668 -460.206723 -460.250034  34.387 -1844.661852 -1855.844690 -1866.512970 -1715.776523
93276    gdb_93277               CC1NCC(=O)C1(C)O       2.22710    1.655130    1.215780   2.2884   74.89 -0.2371 -0.0283  0.2088  1103.8062  0.169738 -440.309414 -440.300074 -440.299129 -440.342878  35.827 -1890.534015 -1902.447901 -1913.709177 -1755.028466
93277    gdb_93278               CC1OCC(=O)C1(C)C       2.18723    1.643760    1.205800   1.9409   78.12 -0.2370 -0.0216  0.2154  1130.6134  0.180557 -424.262644 -424.253030 -424.252085 -424.296467  36.310 -2009.789590 -2022.420719 -2034.274991 -1868.131944
93278    gdb_93279               CC1OCC(=O)C1(C)O       2.24609    1.670240    1.227940   1.0809   71.34 -0.2499 -0.0358  0.2141  1081.8309  0.156950 -460.189316 -460.180054 -460.179110 -460.222792  34.990 -1827.442377 -1838.516656 -1849.185564 -1698.681923
93279    gdb_93280               CC1(C(=O)CCN1C)C       2.18328    1.663800    1.218790   2.5585   82.09 -0.2141 -0.0155  0.1987  1139.4065  0.192648 -404.377416 -404.367660 -404.366716 -404.411386  37.073 -2069.539115 -2082.969690 -2095.417586 -1921.236148
93280    gdb_93281               CC1CCC(=O)C11CC1       2.17138    1.793330    1.109150   2.9105   82.73 -0.2347 -0.0115  0.2231  1147.7334  0.183064 -387.125103 -387.116501 -387.115557 -387.158155  33.738 -2060.157228 -2073.424023 -2085.278923 -1918.271795
93281    gdb_93282               CC1CCC(=O)C11CN1       2.18337    1.805560    1.110660   4.2773   79.19 -0.2294 -0.0193  0.2101  1128.6574  0.171677 -403.159483 -403.151001 -403.150057 -403.192505  32.888 -1933.126816 -1945.579732 -1956.841636 -1797.599932
93282    gdb_93283               CC1CCC(=O)C11CO1       2.09566    1.805260    1.234920   3.4029   74.97 -0.2388 -0.0355  0.2033  1080.6397  0.158728 -423.039461 -423.030972 -423.030028 -423.072656  32.279 -1870.082869 -1881.642840 -1892.311748 -1741.402108
93283    gdb_93284               CC1CNC(=O)C11CC1       2.23323    1.813500    1.124760   3.7135   79.31 -0.2378  0.0333  0.2711  1117.8890  0.172684 -403.193292 -403.184827 -403.183883 -403.226173  32.904 -1954.342268 -1966.805851 -1978.067755 -1818.726905
93284    gdb_93285               CC1CNC(=O)C11CN1       2.09432    1.846140    1.253620   4.8768   75.63 -0.2332  0.0244  0.2576  1067.6244  0.161206 -419.227297 -419.218912 -419.217968 -419.260193  32.096 -1827.076540 -1838.701144 -1849.370052 -1697.847964
93285    gdb_93286               CC1CNC(=O)C11CO1       2.12077    1.854400    1.245280   4.2182   71.96 -0.2397  0.0108  0.2505  1053.7571  0.148384 -439.110178 -439.101857 -439.100912 -439.143156  31.389 -1765.854252 -1776.630464 -1786.705748 -1643.414696
93286    gdb_93287               CC1COC(=N)C11CC1       2.07856    1.853980    1.267820   2.9923   79.95 -0.2494  0.0293  0.2787  1082.0854  0.172189 -403.166249 -403.157840 -403.156896 -403.199132  32.636 -1937.372542 -1949.871266 -1961.133170 -1801.758434
93287    gdb_93288               CC1COC(=N)C11CN1       2.06870    1.868930    1.290630   4.1329   76.44 -0.2505  0.0184  0.2689  1058.7625  0.160765 -419.200783 -419.192489 -419.191545 -419.233603  31.808 -1810.438766 -1822.120474 -1832.789382 -1681.162499
93288    gdb_93289               CC1COC(=N)C11CO1       2.09426    1.878660    1.286630   3.2905   72.76 -0.2587  0.0042  0.2629  1043.2366  0.147893 -439.083752 -439.075492 -439.074547 -439.116677  31.162 -1749.271699 -1760.086189 -1770.161473 -1626.798885
93289    gdb_93290               CC1COC(=O)C11CC1       2.10389    1.860720    1.257760   4.3459   74.98 -0.2627  0.0142  0.2769  1065.9010  0.160136 -423.069162 -423.060896 -423.059952 -423.101987  31.623 -1888.720514 -1900.420419 -1911.089327 -1759.807575
93290    gdb_93291               CC1COC(=O)C11CN1       2.09118    1.879530    1.273910   5.4712   71.42 -0.2540  0.0026  0.2565  1044.4205  0.148652 -439.102817 -439.094651 -439.093707 -439.135635  30.836 -1761.235158 -1772.108634 -1782.184546 -1638.695200
93291    gdb_93292               CC1COC(=O)C11CO1       2.11549    1.889130    1.267850   4.4975   67.78 -0.2615 -0.0120  0.2495  1029.8156  0.135786 -458.984515 -458.976393 -458.975449 -459.017439  30.170 -1699.270527 -1709.283060 -1718.765976 -1583.534649
93292    gdb_93293               CC1NCC(=O)C11CN1       2.09959    1.805710    1.253310   3.3067   75.12 -0.2214 -0.0266  0.1948  1070.6781  0.160268 -419.194465 -419.185984 -419.185040 -419.227597  32.350 -1806.474164 -1818.038528 -1828.707436 -1677.393680
93293    gdb_93294               CC1NCC(=O)C11CO1       2.12580    1.816520    1.249080   2.3067   71.36 -0.2238 -0.0405  0.1833  1055.0725  0.147495 -439.075765 -439.067363 -439.066419 -439.108902  31.649 -1744.259784 -1754.985168 -1765.061080 -1621.920002
93294    gdb_93295               CC1OCC(=O)C11CC1       2.14362    1.816220    1.227650   2.2247   75.72 -0.2419 -0.0225  0.2194  1075.6909  0.158769 -423.041911 -423.033413 -423.032469 -423.075118  32.286 -1871.620266 -1883.174589 -1893.843497 -1742.947036
93295    gdb_93296               CC1OCC(=O)C11CN1       2.12560    1.832610    1.247690   3.3480   72.05 -0.2392 -0.0333  0.2059  1053.5975  0.147207 -439.074916 -439.066501 -439.065557 -439.108134  31.532 -1743.727029 -1754.444255 -1764.520167 -1621.438075
93296    gdb_93297               CC1OCC(=O)C11CO1       2.15605    1.846310    1.233600   2.8221   68.28 -0.2446 -0.0477  0.1969  1040.4397  0.134322 -458.955365 -458.947002 -458.946058 -458.988659  30.865 -1680.978639 -1690.839943 -1700.322859 -1565.474940
93297    gdb_93298               CN1CCC(=O)C12CC2       2.11709    1.867350    1.275610   2.3556   79.30 -0.2104 -0.0150  0.1954  1071.0865  0.171097 -403.153287 -403.144748 -403.143804 -403.186247  33.036 -1929.238770 -1941.655918 -1952.917822 -1793.672981
93298    gdb_93299               OC1CCC(=O)C11CC1       2.21014    1.832220    1.126550   3.4869   76.20 -0.2372 -0.0137  0.2236  1092.8280  0.159415 -423.050077 -423.041629 -423.040684 -423.083060  32.614 -1876.744505 -1888.330203 -1898.998484 -1747.930712
93299    gdb_93300               OC1CCC(=O)C11CN1       2.24070    1.835850    1.129070   4.8441   72.61 -0.2319 -0.0213  0.2106  1072.8812  0.148056 -439.084585 -439.076259 -439.075315 -439.117537  31.754 -1749.794414 -1760.567488 -1770.643400 -1627.338542
93300    gdb_93301               OC1CCC(=O)C11CO1       2.23683    1.853210    1.127870   4.1715   68.73 -0.2403 -0.0349  0.2054  1059.5375  0.135067 -458.964573 -458.956283 -458.955339 -458.997554  31.149 -1686.756742 -1696.663854 -1706.146770 -1571.056633
93301    gdb_93302               OC1CNC(=O)C11CC1       2.27003    1.851060    1.141300   4.2745   72.83 -0.2407  0.0298  0.2705  1064.3855  0.148821 -439.116967 -439.108604 -439.107660 -439.149917  31.880 -1770.114410 -1780.864267 -1790.940179 -1647.657284
93302    gdb_93303               OC1CNC(=O)C11CN1       2.11669    1.891990    1.237790   3.5956   68.81 -0.2395  0.0121  0.2515  1026.7605  0.137438 -455.151710 -455.143480 -455.142536 -455.184793  30.947 -1643.311784 -1653.255919 -1662.738835 -1527.315490
93303    gdb_93304               OC1CNC(=O)C11CO1       2.29720    1.870890    1.142320   5.0900   65.58 -0.2429  0.0093  0.2521  1031.5157  0.124570 -475.032946 -475.024730 -475.023786 -475.065898  30.382 -1581.057244 -1590.121611 -1599.011531 -1471.716310
93304    gdb_93305               OC1COC(=N)C11CC1       2.10116    1.916940    1.262870   3.8945   73.49 -0.2496  0.0274  0.2769  1038.4518  0.148471 -439.089409 -439.081231 -439.080287 -439.122209  31.405 -1752.821517 -1763.687463 -1773.763375 -1630.270265
93305    gdb_93306               OC1COC(=N)C11CN1       2.08676    1.917260    1.271420   2.6826   69.61 -0.2530  0.0053  0.2584  1019.6074  0.137014 -455.124497 -455.116354 -455.115410 -455.157443  30.688 -1626.235382 -1636.234110 -1645.717026 -1510.153119
93306    gdb_93307               OC1COC(=N)C11CO1       2.11954    1.938730    1.285450   3.8990   66.26 -0.2618 -0.0002  0.2617   998.9534  0.124112 -475.004693 -474.996659 -474.995715 -475.037549  29.955 -1563.328232 -1572.506806 -1581.396726 -1453.927058
93307    gdb_93308               OC1COC(=O)C11CC1       2.12386    1.926080    1.253440   4.9920   68.56 -0.2650  0.0122  0.2772  1021.6969  0.136405 -458.992457 -458.984411 -458.983467 -459.025270  30.389 -1704.254203 -1714.314427 -1723.797343 -1588.448672
93308    gdb_93309               OC1COC(=O)C11CN1       2.11183    1.930190    1.244200   3.9513   64.66 -0.2574 -0.0093  0.2481  1007.4908  0.124919 -475.026207 -475.018199 -475.017255 -475.059228  29.690 -1576.828461 -1586.023350 -1594.913270 -1467.530825
93309    gdb_93310               OC1COC(=O)C11CO1       2.31763    1.889870    1.153440   4.9373   61.40 -0.2626 -0.0120  0.2506  1009.6695  0.111999 -494.906754 -494.898721 -494.897777 -494.939672  29.163 -1514.141566 -1522.432215 -1530.729139 -1411.516862
93310    gdb_93311                CC1CCC(=O)C1C#C       2.02415    1.633860    1.119640   2.8013   81.07 -0.2363 -0.0239  0.2124  1157.3686  0.157889 -385.895200 -385.886112 -385.885168 -385.929114  34.240 -1916.233646 -1927.418366 -1938.087274 -1788.260088
93311    gdb_93312                CC1CCC(=O)C1C#N       2.05859    1.641250    1.116400   4.8268   75.90 -0.2608 -0.0437  0.2171  1134.8431  0.147663 -402.002167 -401.993469 -401.992525 -402.035880  32.114 -1834.752230 -1845.292498 -1855.368410 -1713.029917
93312    gdb_93313                CC1CNC(=O)C1C#C       2.07881    1.683240    1.110920   3.8632   77.74 -0.2381  0.0201  0.2581  1131.8813  0.147597 -401.964867 -401.955961 -401.955017 -401.998435  33.388 -1811.346144 -1821.755891 -1831.831803 -1689.532842
93313    gdb_93314                CC1CNC(=O)C1C#N       2.11784    1.684910    1.114070   5.6536   72.66 -0.2613  0.0004  0.2617  1107.5285  0.137404 -418.071987 -418.063468 -418.062524 -418.105367  31.254 -1729.960737 -1739.724149 -1749.207065 -1614.406837
93314    gdb_93315                CC1COC(=N)C1C#C       2.11229    1.670840    1.131750   3.1122   78.61 -0.2577  0.0158  0.2735  1126.7186  0.147390 -401.937826 -401.929058 -401.928114 -401.971224  32.960 -1794.377673 -1804.874016 -1814.949928 -1672.457695
93315    gdb_93316                CC1COC(=N)C1C#N       2.14986    1.676960    1.132850   4.7863   73.55 -0.2777 -0.0038  0.2739  1102.6321  0.137016 -418.044546 -418.036108 -418.035164 -418.077856  30.926 -1712.741262 -1722.555503 -1732.038419 -1597.143437
93316    gdb_93317                CC1COC(=O)C1C#C       2.10882    1.689010    1.127440   4.2904   73.53 -0.2590  0.0004  0.2594  1108.1647  0.135241 -421.839834 -421.831201 -421.830257 -421.873208  31.997 -1745.157750 -1754.850254 -1764.333170 -1629.960275
93317    gdb_93318                CC1COC(=O)C1C#N       2.14721    1.691520    1.126280   5.3344   68.56 -0.2865 -0.0201  0.2664  1085.5766  0.124882 -437.945195 -437.936903 -437.935959 -437.978465  29.962 -1662.668554 -1671.685859 -1680.575779 -1553.783193
93318    gdb_93319                CC1NCC(=O)C1C#N       2.07711    1.701570    1.115190   5.4725   73.21 -0.2525 -0.0460  0.2065  1109.8278  0.136189 -418.039543 -418.030998 -418.030054 -418.073019  31.421 -1709.601835 -1719.348932 -1728.831848 -1594.108176
93319    gdb_93320                CC1OCC(=O)C1C#C       2.25354    1.637110    1.095730   1.8039   73.95 -0.2439 -0.0305  0.2134  1109.7817  0.133811 -421.812555 -421.803789 -421.802845 -421.846099  32.633 -1728.039932 -1737.648977 -1747.131893 -1612.949134
93320    gdb_93321                CC1OCC(=O)C1C#N       2.08649    1.733280    1.124400   4.2203   69.62 -0.2667 -0.0545  0.2122  1086.6224  0.123454 -437.919107 -437.910656 -437.909712 -437.952610  30.558 -1646.298099 -1655.215630 -1664.105550 -1537.558947
93321    gdb_93322                CN1CCC(=O)C1C#C       2.04529    1.713800    1.147540   2.8177   78.12 -0.2294 -0.0259  0.2035  1118.4737  0.146230 -401.927397 -401.918443 -401.917499 -401.961149  33.244 -1787.833382 -1798.213008 -1808.288920 -1666.135541
93322    gdb_93323                CN1CCC(=O)C1C#N       2.07763    1.717220    1.147150   4.4094   73.08 -0.2483 -0.0457  0.2027  1095.9580  0.135860 -418.033724 -418.025093 -418.024149 -418.067334  31.279 -1705.950360 -1715.643491 -1725.126407 -1590.540787
93323    gdb_93324        [NH3+]C1C[N-]C(=O)C1C#N       2.08445    1.001750    0.743480   1.8867   75.42 -0.2689 -0.0577  0.2112  1479.8530  0.120444 -434.100822 -434.089193 -434.088249 -434.139852  37.319 -1599.450788 -1606.373467 -1615.263387 -1493.819687
93324    gdb_93325                NC1COC(=N)C1C#N       2.26208    1.708580    1.120640   4.5185   69.83 -0.2643  0.0019  0.2663  1066.3575  0.126231 -434.088691 -434.080477 -434.079533 -434.121764  30.336 -1591.838476 -1600.904098 -1609.794018 -1482.469305
93325    gdb_93326                OC1CCC(=O)C1C#C       2.05217    1.660180    1.141490   3.4907   74.11 -0.2390 -0.0277  0.2113  1102.9927  0.134235 -421.815975 -421.807105 -421.806160 -421.849692  33.070 -1730.186013 -1739.729797 -1749.212085 -1615.203773
93326    gdb_93327                OC1CCC(=O)C1C#N       2.26099    1.679110    1.116780   4.8806   69.06 -0.2632 -0.0395  0.2237  1072.3079  0.124171 -437.928811 -437.920510 -437.919566 -437.962203  30.621 -1652.387447 -1661.399103 -1670.289023 -1543.578641
93327    gdb_93328                OC1CNC(=O)C1C#C       2.25960    1.726030    1.110180   3.0936   71.10 -0.2444  0.0252  0.2696  1072.3133  0.124179 -437.891175 -437.882718 -437.881774 -437.924318  31.770 -1628.770518 -1637.684283 -1646.574203 -1519.805463
93328    gdb_93329                OC1CNC(=O)C1C#N       2.25545    1.748770    1.117330   5.8202   65.93 -0.2654  0.0072  0.2726  1046.8992  0.113796 -453.996561 -453.988425 -453.987481 -454.029568  29.811 -1546.297010 -1554.523026 -1562.819950 -1443.623988
93329    gdb_93330                OC1COC(=N)C1C#C       2.14913    1.694910    1.151550   3.6119   71.72 -0.2586  0.0137  0.2723  1073.8317  0.123564 -437.856622 -437.848020 -437.847076 -437.889925  31.883 -1607.088200 -1615.910976 -1624.800896 -1498.223546
93330    gdb_93331                OC1COC(=N)C1C#N       2.31771    1.728910    1.133980   4.7982   66.60 -0.2800  0.0030  0.2830  1040.4879  0.113451 -453.968510 -453.960491 -453.959546 -454.001413  29.415 -1528.694755 -1536.994189 -1545.290486 -1425.956472
93331    gdb_93332                OC1COC(=O)C1C#C       2.33828    1.680600    1.121730   5.2120   67.04 -0.2600  0.0087  0.2688  1057.6741  0.111256 -457.760159 -457.751792 -457.750848 -457.793281  30.783 -1558.827737 -1566.909426 -1575.206350 -1456.587068
93332    gdb_93333                CC1CCC(=N)N1C=O       2.34267    1.581620    1.068820   5.1811   77.60 -0.2460 -0.0211  0.2249  1154.7621  0.160699 -419.263978 -419.255407 -419.254463 -419.297239  32.137 -1850.094197 -1861.602085 -1872.270993 -1721.094662
93333    gdb_93334                CC1CCC(=O)C1C=O       1.84713    1.745010    1.008310   4.5539   76.36 -0.2466 -0.0463  0.2004  1198.1607  0.157897 -423.070654 -423.061587 -423.060643 -423.105224  33.071 -1889.656757 -1900.854028 -1911.522936 -1761.838822
93334    gdb_93335                CC1CCC(=O)N1C=N       2.29507    1.598990    1.061630   5.4234   78.90 -0.2339 -0.0127  0.2211  1164.5217  0.160233 -419.257666 -419.248852 -419.247908 -419.291476  32.498 -1846.133361 -1857.488763 -1868.157671 -1717.478328
93335    gdb_93336                CC1CCC(=O)N1C=O       2.31316    1.590280    1.066320   6.1324   73.65 -0.2449 -0.0299  0.2151  1142.7254  0.147806 -439.157667 -439.149050 -439.148106 -439.191181  31.572 -1795.654027 -1806.244496 -1816.320408 -1673.550815
93336    gdb_93337                CC1CNC(=N)N1C=O       2.33762    1.612060    1.082740   6.4345   75.62 -0.2361 -0.0003  0.2358  1130.1543  0.148988 -435.307585 -435.298981 -435.298037 -435.340992  31.883 -1728.853811 -1739.451810 -1749.527722 -1606.323266
93337    gdb_93338                CC1CNC(=O)C1C=O       2.17771    1.653060    1.067260   4.1811   72.01 -0.2441 -0.0267  0.2174  1129.2251  0.147791 -439.143649 -439.134955 -439.134011 -439.177190  31.993 -1786.857605 -1797.399757 -1807.475669 -1664.771337
93338    gdb_93339                CC1CNC(=O)N1C=N       2.33198    1.636050    1.078760   5.8823   75.75 -0.2372  0.0059  0.2431  1132.4874  0.149281 -435.316668 -435.307965 -435.307021 -435.350314  31.864 -1734.553475 -1745.089351 -1755.165263 -1612.172905
93339    gdb_93340                CC1CNC(=O)N1C=O       2.24510    1.713830    1.019170   6.8833   70.72 -0.2461 -0.0093  0.2368  1135.3539  0.136946 -455.216641 -455.208065 -455.207121 -455.250326  30.937 -1684.056571 -1693.783588 -1703.266504 -1568.438038
93340    gdb_93341                CC1COC(=N)C1C=O       2.23551    1.635540    1.087640   3.0727   72.76 -0.2544 -0.0289  0.2255  1120.4361  0.147438 -439.117415 -439.108787 -439.107843 -439.150972  31.678 -1770.395534 -1780.979101 -1791.055013 -1648.319306
93341    gdb_93342                CC1COC(=N)N1C=N       2.19288    1.734990    1.095800   2.0534   76.45 -0.2330  0.0052  0.2382  1119.7215  0.149417 -435.301918 -435.293382 -435.292437 -435.335270  31.534 -1725.297717 -1735.938388 -1746.013672 -1602.732660
93342    gdb_93343                CC1COC(=N)N1C=O       2.34029    1.624730    1.097160   6.0487   71.64 -0.2528 -0.0097  0.2430  1108.3498  0.136370 -455.187112 -455.178641 -455.177697 -455.220621  30.696 -1665.526858 -1675.319763 -1684.802679 -1549.797883
93343    gdb_93344                CC1COC(=O)C1C=O       2.23833    1.644750    1.085340   3.4854   67.90 -0.2626 -0.0382  0.2244  1103.3793  0.135281 -459.018824 -459.010371 -459.009427 -459.052234  30.691 -1720.799733 -1730.604561 -1740.087477 -1605.368825
93344    gdb_93345                CC1COC(=O)N1C=N       2.34542    1.652120    1.090980   6.5303   71.50 -0.2535 -0.0058  0.2477  1110.6469  0.136709 -455.193462 -455.184926 -455.183982 -455.227153  30.623 -1669.511540 -1679.263657 -1688.746573 -1553.896772
93345    gdb_93346                CC1COC(=O)N1C=O       2.35982    1.645710    1.094860   6.8158   66.52 -0.2661 -0.0233  0.2428  1089.4527  0.124334 -475.093566 -475.085226 -475.084282 -475.127012  29.652 -1619.096839 -1628.083396 -1636.973316 -1510.065896
93346    gdb_93347        CC1[NH2+]CC(=O)[C-]1C=O       2.07016    1.632140    0.949960  11.9450   81.75 -0.1820 -0.0058  0.1762  1211.0492  0.148112 -439.070556 -439.061876 -439.060932 -439.104019  32.132 -1740.991090 -1751.542026 -1761.617938 -1618.855876
93347    gdb_93348                CC1OCC(=O)C1C=O       2.18213    1.662760    1.076490   1.4532   68.44 -0.2550 -0.0406  0.2145  1107.9293  0.133873 -458.990804 -458.982135 -458.981191 -459.024555  31.385 -1703.216931 -1712.886217 -1722.369133 -1588.000003
93348    gdb_93349                OC1CCC(=O)C1C=O       2.24513    1.521470    1.072500   5.4625   68.93 -0.2451 -0.0313  0.2138  1130.2541  0.134396 -458.997614 -458.988831 -458.987887 -459.032049  31.712 -1707.490267 -1717.088017 -1726.570933 -1592.702556
93349    gdb_93350                OC1CNC(=O)C1C=O       2.25965    1.734240    1.103320   3.4441   65.31 -0.2542 -0.0418  0.2125  1062.9671  0.124861 -475.073538 -475.065418 -475.064474 -475.106556  29.999 -1606.529089 -1615.653697 -1624.543617 -1497.229571
93350    gdb_93351                OC1COC(=N)C1C=O       2.31336    1.728940    1.125070   2.8332   66.00 -0.2703 -0.0433  0.2270  1053.6406  0.124564 -475.046662 -475.038650 -475.037706 -475.079630  29.616 -1589.664157 -1598.856536 -1607.746456 -1480.333264
93351    gdb_93352                OC1COC(=O)C1C=O       2.32531    1.726520    1.120470   3.6010   61.22 -0.2770 -0.0529  0.2241  1038.3475  0.112335 -494.947614 -494.939747 -494.938803 -494.980468  28.691 -1539.781584 -1548.176400 -1556.473324 -1437.116719
93352    gdb_93353               CC1CCC(=O)C2CC12       2.74142    1.453660    1.115280   3.4033   82.01 -0.2306 -0.0049  0.2257  1152.1901  0.184306 -387.118982 -387.110695 -387.109750 -387.151688  32.877 -2056.316245 -2069.780706 -2081.634978 -1914.213694
93353    gdb_93354               CC1CCC(=O)C2CN12       2.83470    1.492420    1.148010   3.1005   79.08 -0.2286 -0.0165  0.2120  1112.1849  0.172194 -403.151531 -403.143382 -403.142438 -403.184077  32.125 -1928.136864 -1940.798741 -1952.060645 -1792.311286
93354    gdb_93355               CC1CCC(=O)C2NC12       3.09719    1.345050    1.050350   3.2486   79.05 -0.2326 -0.0167  0.2160  1176.7402  0.172501 -403.164195 -403.155915 -403.154970 -403.197120  32.256 -1936.083638 -1948.663311 -1959.924588 -1800.495886
93355    gdb_93356               CC1CCC(=O)C2OC12       3.16360    1.351760    1.059110   3.3549   75.47 -0.2441 -0.0308  0.2133  1155.9192  0.159690 -423.046156 -423.037952 -423.037008 -423.079112  31.482 -1874.284042 -1886.022853 -1896.691761 -1745.453307
93356    gdb_93357               CC1CCC(=O)N2CC12       2.82311    1.481990    1.126230   4.0572   78.89 -0.2386  0.0054  0.2440  1128.4851  0.172681 -403.168611 -403.160441 -403.159497 -403.201229  31.860 -1938.854718 -1951.503417 -1962.765321 -1803.074320
93357    gdb_93358               CC1CNC(=O)C2CC12       3.08331    1.365540    1.066770   4.0916   79.16 -0.2332  0.0324  0.2656  1165.3924  0.173458 -403.191202 -403.182977 -403.182033 -403.223784  32.327 -1953.030774 -1965.644960 -1976.906864 -1817.227786
93358    gdb_93359               CC1CNC(=O)C2CN12       2.68240    1.599510    1.219800   3.4224   75.39 -0.2283  0.0153  0.2437  1063.4391  0.161668 -419.217174 -419.209192 -419.208248 -419.249698  31.246 -1820.724266 -1832.601756 -1843.270664 -1691.262257
93359    gdb_93360               CC1CNC(=O)C2NC12       3.20567    1.372830    1.077370   3.8895   75.80 -0.2326  0.0232  0.2558  1140.2814  0.162141 -419.232880 -419.224807 -419.223862 -419.265331  31.480 -1830.579922 -1842.400309 -1853.068590 -1701.072105
93360    gdb_93361               CC1CNC(=O)C2OC12       3.27237    1.379360    1.086010   4.1651   72.12 -0.2450  0.0076  0.2526  1119.9569  0.149267 -439.114671 -439.106665 -439.105720 -439.147136  30.755 -1768.673650 -1779.647527 -1789.722811 -1645.912181
93361    gdb_93362               CC1CNC(=O)N2CC12       2.35992    1.776120    1.364140   4.6700   74.79 -0.2396  0.0449  0.2846  1016.4052  0.161948 -419.229462 -419.221470 -419.220526 -419.261815  31.225 -1828.435097 -1840.306312 -1850.975220 -1698.865783
93362    gdb_93363               CC1COC(=N)C2CC12       2.75087    1.548330    1.177840   3.2502   80.22 -0.2518  0.0210  0.2727  1103.7487  0.173087 -403.156886 -403.148758 -403.147814 -403.189745  31.896 -1931.497175 -1944.172229 -1955.434133 -1795.868007
93363    gdb_93364               CC1COC(=N)C2CN12       2.74742    1.619230    1.232130   2.7148   76.97 -0.2340  0.0119  0.2459  1058.0411  0.161029 -419.189663 -419.181688 -419.180744 -419.222532  31.089 -1803.460866 -1815.342749 -1826.011657 -1674.215347
93364    gdb_93365               CC1COC(=N)C2NC12       2.78424    1.575530    1.198100   3.4598   76.92 -0.2515  0.0122  0.2637  1076.2427  0.161613 -419.197822 -419.189808 -419.188864 -419.230480  31.099 -1808.580712 -1820.438122 -1831.107030 -1679.202789
93365    gdb_93366               CC1COC(=N)C2OC12       2.84814    1.584630    1.210150   3.7131   73.30 -0.2665 -0.0022  0.2644  1054.0186  0.148835 -439.080720 -439.072790 -439.071846 -439.113322  30.331 -1747.369092 -1758.390660 -1768.466572 -1624.693592
93366    gdb_93367               CC1COC(=O)C2CC12       2.64976    1.588200    1.209690   4.5463   74.71 -0.2563  0.0070  0.2633  1072.5813  0.160926 -423.057700 -423.049740 -423.048796 -423.090342  30.960 -1881.528006 -1893.419929 -1904.088837 -1752.500233
93367    gdb_93368               CC1COC(=O)C2CN12       2.66099    1.656550    1.264070   3.5371   71.50 -0.2406 -0.0018  0.2388  1028.3559  0.148887 -439.090642 -439.082842 -439.081898 -439.123097  30.153 -1753.595236 -1764.698380 -1774.774292 -1630.827493
93368    gdb_93369               CC1COC(=O)C2NC12       2.71537    1.601860    1.222290   4.9763   71.41 -0.2515 -0.0023  0.2492  1048.7843  0.149353 -439.097205 -439.089310 -439.088366 -439.129774  30.232 -1757.713577 -1768.757108 -1778.833020 -1635.017370
93369    gdb_93370               CC1COC(=O)C2OC12       2.78225    1.607380    1.231630   4.7854   67.83 -0.2677 -0.0174  0.2503  1028.1671  0.136553 -458.978625 -458.970797 -458.969853 -459.011188  29.484 -1695.574499 -1705.771520 -1715.254436 -1579.612090
93370    gdb_93371               CC1COC(=O)N2CC12       3.20249    1.445830    1.108170   5.5289   71.90 -0.2568  0.0110  0.2679  1099.0711  0.148850 -439.099147 -439.091199 -439.090255 -439.131788  30.216 -1758.932200 -1769.942473 -1780.018385 -1636.281173
93371    gdb_93372               CC1NCC(=O)C2CC12       2.77295    1.491370    1.136310   3.0820   78.73 -0.2114 -0.0098  0.2016  1119.1992  0.172987 -403.155902 -403.147704 -403.146760 -403.188529  32.351 -1930.879706 -1943.510835 -1954.772739 -1795.104956
93372    gdb_93373               CC1NCC(=O)C2NC12       3.12122    1.396970    1.073180   3.4999   76.38 -0.2182 -0.0192  0.1989  1140.0262  0.160712 -419.198261 -419.190069 -419.189125 -419.230996  31.752 -1808.856188 -1820.601902 -1831.270810 -1679.526583
93373    gdb_93374               CC1NCC(=O)C2OC12       3.18943    1.404100    1.082290   3.7622   72.67 -0.2293 -0.0328  0.1965  1119.0740  0.147932 -439.080196 -439.072090 -439.071146 -439.112941  30.958 -1747.040277 -1757.951403 -1768.027315 -1624.454511
93374    gdb_93375               CC1NCC(=O)N2CC12       3.01669    1.483140    1.129620   4.4432   76.22 -0.2288  0.0026  0.2314  1103.5419  0.161059 -419.205941 -419.197874 -419.196930 -419.238465  31.294 -1813.675458 -1825.499610 -1836.168518 -1684.213448
93375    gdb_93376               CC1OCC(=O)C2CC12       3.08277    1.411750    1.097620   3.0358   76.07 -0.2312 -0.0149  0.2162  1128.0803  0.159732 -423.044184 -423.036072 -423.035128 -423.076760  31.570 -1873.046594 -1884.843136 -1895.512044 -1743.977405
93376    gdb_93377               CC1OCC(=O)C2NC12       3.15443    1.425460    1.097590   3.4177   72.69 -0.2331 -0.0257  0.2074  1109.1237  0.147996 -439.079539 -439.071461 -439.070517 -439.112272  30.852 -1746.628003 -1757.556700 -1767.632612 -1624.034708
93377    gdb_93378               CC1OCC(=O)C2OC12       3.22396    1.433530    1.106350   3.1063   69.04 -0.2444 -0.0399  0.2045  1088.3684  0.135198 -458.960592 -458.952599 -458.951655 -458.993316  30.066 -1684.258629 -1694.352111 -1703.835027 -1568.397250
93378    gdb_93379               CC1OCC(=O)N2CC12       3.03293    1.513590    1.148560   3.8352   72.70 -0.2381 -0.0086  0.2295  1076.7553  0.148266 -439.085149 -439.077175 -439.076231 -439.117728  30.458 -1750.148329 -1761.142287 -1771.218199 -1627.458397
93379    gdb_93380               CN1CCC(=O)C2CC12       2.92623    1.414810    1.055150   3.2617   80.59 -0.2118 -0.0120  0.1998  1167.5249  0.171887 -403.151925 -403.143582 -403.142638 -403.185021  32.257 -1928.384103 -1940.924243 -1952.186147 -1792.903655
93380    gdb_93381               OC1CCC(=O)C2CC12       2.72141    1.522970    1.158580   3.4693   75.23 -0.2319 -0.0069  0.2250  1083.1350  0.160784 -423.045879 -423.037917 -423.036973 -423.078316  31.507 -1874.110222 -1886.000890 -1896.669798 -1744.953809
93381    gdb_93382               OC1CCC(=O)C2NC12       2.83897    1.520190    1.165990   2.4109   71.28 -0.2423 -0.0227  0.2196  1058.4861  0.149783 -439.089925 -439.082238 -439.081294 -439.122232  30.307 -1753.145312 -1764.319365 -1774.395277 -1630.284697
93382    gdb_93383               OC1CCC(=O)C2OC12       3.20378    1.360620    1.065260   1.7157   67.97 -0.2509 -0.0377  0.2132  1102.0032  0.136311 -458.969809 -458.961926 -458.960982 -459.002479  30.179 -1690.042379 -1700.204888 -1709.687804 -1574.147115
93383    gdb_93384               OC1CCC(=O)N2CC12       2.86820    1.503870    1.140490   4.1800   71.92 -0.2427  0.0016  0.2443  1072.9174  0.149039 -439.090649 -439.082700 -439.081755 -439.123178  30.666 -1753.599628 -1764.609274 -1774.684558 -1630.878321
93384    gdb_93385               OC1CNC(=O)C2CC12       3.13467    1.378970    1.074140   3.7240   72.09 -0.2376  0.0277  0.2653  1110.6259  0.149960 -439.113682 -439.105716 -439.104771 -439.146053  31.097 -1768.053043 -1779.052021 -1789.127305 -1645.232589
93385    gdb_93386               OC1CNC(=O)C2NC12       3.25146    1.384680    1.086860   3.4492   68.65 -0.2366  0.0189  0.2555  1085.8281  0.138559 -455.154334 -455.146529 -455.145584 -455.186524  30.276 -1644.958368 -1655.169194 -1664.651483 -1528.401708
93386    gdb_93387               OC1CNC(=O)C2OC12       3.31249    1.392270    1.096480   4.2750   64.96 -0.2497  0.0025  0.2523  1065.5313  0.125630 -475.035378 -475.027631 -475.026687 -475.067585  29.574 -1582.583346 -1591.942015 -1600.831935 -1472.774918
93387    gdb_93388               OC1CNC(=O)N2CC12       2.43124    1.835550    1.386790   3.7575   68.16 -0.2482  0.0347  0.2829   961.9865  0.138429 -455.155400 -455.147768 -455.146824 -455.187461  29.785 -1645.627292 -1655.946678 -1665.429594 -1528.989684
93388    gdb_93389               OC1COC(=N)C2CC12       2.66112    1.642540    1.235020   1.9701   72.98 -0.2588  0.0118  0.2706  1033.3213  0.149596 -439.081937 -439.074175 -439.073231 -439.114528  30.482 -1748.132770 -1759.259760 -1769.335672 -1625.450368
93389    gdb_93390               OC1COC(=N)C2NC12       2.86039    1.605820    1.218090   2.7497   69.62 -0.2560  0.0033  0.2593  1020.1346  0.138559 -455.126373 -455.118892 -455.117948 -455.158478  29.304 -1627.412589 -1637.826728 -1647.309644 -1510.802591
93390    gdb_93391               OC1COC(=N)C2OC12       2.92605    1.610280    1.225930   2.6363   66.04 -0.2673 -0.0120  0.2553  1000.9022  0.125620 -475.006388 -474.998922 -474.997978 -475.038509  28.733 -1564.391860 -1573.926859 -1582.816779 -1454.529466
93391    gdb_93392               OC1COC(=N)N2CC12       2.38348    1.913080    1.443370   3.2995   69.38 -0.2377  0.0327  0.2704   946.5188  0.137634 -455.122326 -455.114693 -455.113749 -455.154390  29.689 -1624.873060 -1635.191818 -1644.674734 -1508.237334
93392    gdb_93393               OC1COC(=O)C2CC12       2.59978    1.679880    1.266070   3.3447   67.65 -0.2653 -0.0034  0.2619  1004.0757  0.137402 -458.982648 -458.975051 -458.974106 -459.014945  29.561 -1698.098967 -1708.440943 -1717.923232 -1581.969642
93393    gdb_93394               OC1COC(=O)C2NC12       2.81352    1.622400    1.233260   4.4789   64.28 -0.2640 -0.0114  0.2525   997.1302  0.126204 -475.025016 -475.017614 -475.016670 -475.057154  28.490 -1576.081097 -1585.656257 -1594.546177 -1466.229372
93394    gdb_93395               OC1COC(=O)C2OC12       2.88472    1.622060    1.237450   3.8008   60.74 -0.2779 -0.0279  0.2500   979.6948  0.113258 -494.903527 -494.896130 -494.895186 -494.935697  27.934 -1512.116595 -1520.806340 -1529.103264 -1409.022514
93395    gdb_93396               OC1COC(=O)N2CC12       3.24694    1.466340    1.120100   5.0430   64.91 -0.2596  0.0073  0.2669  1043.5129  0.125184 -475.019683 -475.011942 -475.010998 -475.052204  29.069 -1572.734592 -1582.097026 -1590.986946 -1463.123202
93396    gdb_93397                CC1=CC(=N)OCC1O       2.51020    1.467400    1.062700   2.2808   78.76 -0.2467 -0.0362  0.2106  1156.5411  0.148263 -439.110488 -439.101898 -439.100954 -439.143609  32.396 -1766.048779 -1776.656192 -1786.732104 -1643.698957
93397    gdb_93398                CC1=CC(=O)CCC1O       2.72204    1.315990    0.927220   4.0809   80.24 -0.2345 -0.0461  0.1884  1248.4017  0.159093 -423.069809 -423.060978 -423.060034 -423.103220  33.524 -1889.126512 -1900.471875 -1911.140783 -1760.581294
93398    gdb_93399                CC1=CC(=O)NCC1O       2.47003    1.452450    1.056220   2.9897   76.00 -0.2444 -0.0369  0.2075  1158.8725  0.148801 -439.136773 -439.128161 -439.127217 -439.169859  32.553 -1782.542853 -1793.136460 -1803.212372 -1660.171068
93399    gdb_93400                CC1=CC(=O)OCC1O       2.50580    1.467890    1.071900   3.9603   72.32 -0.2668 -0.0505  0.2163  1133.3496  0.135956 -459.009891 -459.001408 -459.000464 -459.042995  31.520 -1715.194195 -1724.980198 -1734.463114 -1599.571269
93400    gdb_93401                CC1CCC(=O)C=C1C       2.63602    1.308490    0.922350   4.1385   87.57 -0.2300 -0.0411  0.1888  1301.4145  0.182864 -387.145543 -387.136560 -387.135616 -387.179053  34.569 -2072.983512 -2086.011226 -2097.866126 -1931.385478
93401    gdb_93402                CC1CCC(=O)C=C1N       2.74154    1.312390    0.927870   5.6808   85.63 -0.2130 -0.0173  0.1958  1267.2041  0.172366 -403.204296 -403.195515 -403.194571 -403.237504  34.374 -1961.247377 -1973.512667 -1984.774571 -1825.837209
93402    gdb_93403                CC1CNC(=O)C=C1C       2.75435    1.325600    0.928370   4.5541   83.39 -0.2343 -0.0255  0.2088  1272.1515  0.172126 -403.210113 -403.201248 -403.200304 -403.243385  33.953 -1964.897596 -1977.110177 -1988.372081 -1829.527590
93403    gdb_93404                CC1CNC(=O)C=C1N       2.85232    1.333740    0.939350   5.7530   81.12 -0.2139 -0.0051  0.2088  1234.5345  0.161622 -419.266297 -419.257684 -419.256740 -419.299180  33.663 -1851.549391 -1863.030923 -1873.699831 -1722.312657
93404    gdb_93405                CC1COC(=N)C=C1N       2.87063    1.354730    0.953530   5.2645   83.95 -0.2056 -0.0043  0.2013  1227.8333  0.161150 -419.239857 -419.231276 -419.230332 -419.272783  33.486 -1834.958053 -1846.459665 -1857.128573 -1705.748302
93405    gdb_93406                CC1COC(=O)C=C1C       2.78871    1.345180    0.942850   5.4617   79.63 -0.2570 -0.0391  0.2179  1243.0382  0.159423 -423.084968 -423.076255 -423.075311 -423.118227  32.841 -1898.638921 -1910.058330 -1920.727238 -1769.998321
93406    gdb_93407                CC1COC(=O)C=C1N       2.89015    1.353000    0.953520   7.0203   77.39 -0.2238 -0.0158  0.2080  1205.9359  0.148856 -439.142623 -439.134127 -439.133183 -439.175519  32.675 -1786.213781 -1796.880179 -1806.956091 -1663.722769
93407    gdb_93408                CC1NCC(=O)C=C1C       2.68568    1.345510    0.942520   4.3839   84.64 -0.2227 -0.0425  0.1802  1263.5924  0.171259 -403.182123 -403.173225 -403.172281 -403.215530  34.008 -1947.333619 -1959.525492 -1970.787396 -1812.048327
93408    gdb_93409                CC1NCC(=O)C=C1N       2.79018    1.350700    0.947190   5.7622   82.49 -0.2118 -0.0190  0.1928  1230.1318  0.160825 -419.239941 -419.231271 -419.230327 -419.273020  33.765 -1835.010764 -1846.456528 -1857.125436 -1705.897022
93409    gdb_93410                CC1OCC(=O)C=C1C       2.69671    1.373270    0.956680   4.0042   80.96 -0.2299 -0.0499  0.1799  1235.2542  0.158370 -423.062188 -423.053336 -423.052392 -423.095668  33.274 -1884.344266 -1895.676451 -1906.345359 -1755.842346
93410    gdb_93411                CC1OCC(=O)C=C1N       2.80440    1.378930    0.961730   5.6200   78.89 -0.2165 -0.0252  0.1913  1201.5525  0.147927 -439.120385 -439.111769 -439.110825 -439.153482  33.078 -1772.259236 -1782.850333 -1792.926245 -1649.894353
93411    gdb_93412                CC1=CC(=O)CCN1C       2.85136    1.327860    0.939160   5.6720   86.81 -0.2050 -0.0223  0.1827  1260.5571  0.171592 -403.192877 -403.183889 -403.182945 -403.226451  33.768 -1954.081851 -1966.217248 -1977.479152 -1818.901352
93412    gdb_93413                NC1=CC(=N)OCC1O       3.00884    1.357070    0.963770   4.9395   76.99 -0.2061 -0.0083  0.1978  1172.1622  0.137654 -455.165561 -455.157255 -455.156311 -455.198207  32.207 -1652.003411 -1661.899856 -1671.382772 -1535.732896
93413    gdb_93414                NC1=CC(=O)CCC1O       2.87345    1.317200    0.936680   5.3662   78.69 -0.2142 -0.0189  0.1953  1210.2560  0.148957 -439.132510 -439.124039 -439.123095 -439.165364  33.011 -1779.867783 -1790.549868 -1800.625780 -1657.350415
93414    gdb_93415                NC1=CC(=O)NCC1O       2.53188    1.470760    1.069130   3.8604   73.81 -0.2235 -0.0176  0.2058  1119.7746  0.138407 -455.193349 -455.185047 -455.184103 -455.226033  32.113 -1669.440631 -1679.339586 -1688.822502 -1553.193962
93415    gdb_93416                NC1=CC(=O)OCC1O       3.03323    1.354850    0.964280   6.4458   70.52 -0.2246 -0.0199  0.2047  1149.7929  0.125411 -475.068337 -475.060156 -475.059211 -475.100918  31.309 -1603.265415 -1612.351745 -1621.241038 -1493.691676
93416    gdb_93417                CC1CC=CC(=O)CN1       2.98759    1.219390    0.908850   3.6627   83.13 -0.2137 -0.0506  0.1631  1294.8507  0.171990 -403.169981 -403.161214 -403.160270 -403.203859  33.379 -1939.714405 -1951.988481 -1963.250385 -1804.724669
93417    gdb_93418                CC1CC=CC(=O)CO1       2.96548    1.281210    0.946500   3.5609   79.86 -0.2356 -0.0533  0.1823  1244.8438  0.159293 -423.051578 -423.043030 -423.042086 -423.085026  32.295 -1877.686396 -1889.209343 -1899.878251 -1749.164395
93418    gdb_93419                CC1CCC(=O)C=CC1       2.98742    1.173490    0.880480   3.7471   86.59 -0.2363 -0.0464  0.1900  1341.2158  0.183606 -387.130070 -387.121261 -387.120317 -387.163954  33.659 -2063.274065 -2076.410966 -2088.265866 -1921.910720
93419    gdb_93420                CC1CCC(=O)C=CN1       3.14210    1.242970    1.013590   2.8720   81.84 -0.2370 -0.0522  0.1847  1215.8447  0.172232 -403.167179 -403.158583 -403.157639 -403.200469  33.163 -1937.956125 -1950.337505 -1961.599409 -1802.597414
93420    gdb_93421                CC1CNC(=O)C=CC1       3.01808    1.219880    0.919980   4.4450   82.90 -0.2366 -0.0239  0.2128  1288.6304  0.172902 -403.197847 -403.189163 -403.188219 -403.231287  33.156 -1957.200571 -1969.526730 -1980.788634 -1821.935986
93421    gdb_93422                CC1CNC(=O)C=CN1       2.63252    1.432380    1.115370   5.9143   80.22 -0.2057 -0.0019  0.2038  1138.1156  0.161858 -419.253460 -419.244796 -419.243852 -419.286847  32.940 -1843.494058 -1854.943587 -1865.612495 -1714.573589
93422    gdb_93423                CC1COC(=N)C=CN1       2.66141    1.475920    1.137750   5.3015   82.91 -0.1977 -0.0031  0.1946  1124.9003  0.161463 -419.225318 -419.216820 -419.215876 -419.258489  32.572 -1825.834699 -1837.388395 -1848.057303 -1696.778688
93423    gdb_93424                CC1COC(=O)C=CC1       3.01898    1.262470    0.949740   5.1167   79.07 -0.2587 -0.0380  0.2207  1245.9897  0.160248 -423.070950 -423.062547 -423.061602 -423.104095  31.859 -1889.842500 -1901.456436 -1912.124717 -1761.130364
93424    gdb_93425                CC1COC(=O)C=CN1       3.27707    1.262770    0.954040   6.8800   77.56 -0.2166 -0.0154  0.2012  1215.6364  0.149025 -439.129073 -439.120614 -439.119670 -439.162263  31.811 -1777.711034 -1788.400650 -1798.476562 -1655.404510
93425    gdb_93426                CN1CCC(=O)C=CC1       3.10359    1.219470    0.918500   3.9773   84.48 -0.2220 -0.0472  0.1748  1283.7442  0.171813 -403.161358 -403.152719 -403.151775 -403.195057  32.646 -1934.303395 -1946.657792 -1957.919696 -1799.201335
93426    gdb_93427                OC1CCC(=O)C=CC1       3.02329    1.185730    0.886450   3.7662   79.26 -0.2403 -0.0512  0.1891  1280.2902  0.160153 -423.054806 -423.046290 -423.045346 -423.088351  32.417 -1879.711995 -1891.255023 -1901.923931 -1751.250862
93427    gdb_93428                OC1CNC(=O)C=CC1       3.09002    1.224640    0.923870   3.5262   75.58 -0.2403 -0.0276  0.2127  1230.6842  0.149401 -439.122090 -439.113700 -439.112756 -439.155253  31.922 -1773.329139 -1784.062053 -1794.137965 -1651.005672
93428    gdb_93429                OC1COC(=N)C=CC1       3.11849    1.258910    0.939440   2.7751   78.19 -0.2425 -0.0297  0.2128  1218.5058  0.149066 -439.094437 -439.086207 -439.085263 -439.127401  31.477 -1755.976632 -1766.809948 -1776.885860 -1633.528291
93429    gdb_93430                OC1COC(=O)C=CC1       2.56496    1.525550    1.163920   4.2626   71.42 -0.2712 -0.0488  0.2225  1072.7067  0.136898 -458.995220 -458.987188 -458.986244 -459.028066  30.395 -1705.988011 -1716.057020 -1725.539936 -1590.203187
93430    gdb_93431                CC1CCC(=N)NC1=O       2.84577    1.357050    0.960080   1.4706   79.15 -0.2565 -0.0118  0.2447  1222.0532  0.161431 -419.279446 -419.270998 -419.270054 -419.312704  32.231 -1859.800507 -1871.385578 -1882.054486 -1730.799089
93431    gdb_93432                CC1CCC(=N)OC1=O       2.84934    1.398900    0.983640   3.2910   74.46 -0.2722 -0.0163  0.2559  1188.0829  0.148247 -439.149645 -439.141224 -439.140279 -439.183268  31.444 -1790.620149 -1801.333610 -1811.408895 -1668.585337
93432    gdb_93433                CC1CCC(=O)CC1=O       2.73763    1.332470    0.976680   3.6546   76.63 -0.2459 -0.0352  0.2107  1216.9592  0.158917 -423.089353 -423.080664 -423.079720 -423.122961  32.635 -1901.390548 -1912.825017 -1923.493925 -1772.968949
93433    gdb_93434                CC1CCC(=O)NC1=N       2.86091    1.347730    0.952420   1.5486   78.87 -0.2563 -0.0114  0.2450  1223.4378  0.161454 -419.278819 -419.270403 -419.269459 -419.311991  32.226 -1859.407058 -1871.012210 -1881.681118 -1730.351675
93434    gdb_93435                CC1CCC(=O)NC1=O       2.86862    1.353730    0.956970   3.0709   73.64 -0.2595 -0.0244  0.2351  1202.9225  0.149164 -439.182373 -439.174053 -439.173109 -439.215540  31.316 -1811.157264 -1821.934103 -1832.010015 -1688.836307
93435    gdb_93436                CC1CCC(=O)OC1=N       2.89219    1.380010    0.973760   3.2921   74.25 -0.2725 -0.0157  0.2568  1191.3454  0.148224 -439.149494 -439.141086 -439.140142 -439.182997  31.468 -1790.525395 -1801.247014 -1811.322926 -1668.415282
93436    gdb_93437                CC1CNC(=N)NC1=O       2.96800    1.376750    0.972090   2.0456   75.77 -0.2338 -0.0044  0.2293  1190.6040  0.150318 -435.333810 -435.325422 -435.324477 -435.366851  31.916 -1745.310234 -1756.043776 -1766.119060 -1622.550021
93437    gdb_93438                CC1CNC(=O)CC1=O       2.84923    1.330530    0.957810   4.2653   72.80 -0.2445 -0.0265  0.2181  1205.8579  0.147954 -439.155655 -439.146978 -439.146034 -439.189578  32.215 -1794.391478 -1804.944297 -1815.020209 -1672.544918
93438    gdb_93439                CC1CNC(=O)NC1=N       2.44971    1.532780    1.123620   2.2448   74.80 -0.2534  0.0030  0.2563  1113.3178  0.150606 -435.338504 -435.330135 -435.329190 -435.371534  31.740 -1748.255762 -1759.001226 -1769.076510 -1625.488646
93439    gdb_93440                CC1CNC(=O)NC1=O       2.97902    1.377200    0.971930   3.7802   70.03 -0.2596 -0.0108  0.2488  1169.4281  0.138309 -455.243213 -455.234980 -455.234036 -455.276168  30.811 -1700.730740 -1710.672993 -1720.155909 -1584.654125
93440    gdb_93441                CC1CNC(=O)OC1=N       2.40203    1.589920    1.178260   4.1418   70.55 -0.2691 -0.0018  0.2673  1075.6740  0.137499 -455.209754 -455.201400 -455.200456 -455.243088  30.853 -1679.734916 -1689.601240 -1699.084156 -1563.896128
93441    gdb_93442                CC1COC(=N)CC1=O       2.83877    1.367710    0.983860   3.4725   73.91 -0.2535 -0.0294  0.2241  1190.0811  0.147664 -439.127355 -439.118837 -439.117893 -439.160974  31.787 -1776.632974 -1787.285567 -1797.361479 -1654.595651
93442    gdb_93443                CC1COC(=N)NC1=O       3.00799    1.398880    0.988030   3.1950   72.24 -0.2547 -0.0106  0.2441  1161.6628  0.137740 -455.210996 -455.202805 -455.201861 -455.243986  30.647 -1680.514283 -1690.482891 -1699.965807 -1564.459631
93443    gdb_93444                CC1COC(=O)CC1=O       2.86101    1.361830    0.981330   3.7188   68.90 -0.2605 -0.0369  0.2237  1171.2611  0.135418 -459.028447 -459.020072 -459.019127 -459.061956  30.896 -1726.838252 -1736.692026 -1746.174314 -1611.469467
93444    gdb_93445                CC1COC(=O)NC1=N       2.48044    1.557980    1.146980   2.2517   71.10 -0.2662 -0.0087  0.2575  1084.4752  0.137938 -455.211418 -455.203283 -455.202339 -455.244321  30.452 -1680.779091 -1690.782840 -1700.265756 -1564.669846
93445    gdb_93446                CC1COC(=O)NC1=O       2.50109    1.558660    1.141390   3.1327   66.04 -0.2724 -0.0233  0.2491  1068.1470  0.125746 -475.113728 -475.105735 -475.104791 -475.146582  29.462 -1631.748676 -1640.952978 -1649.842898 -1522.346247
93446    gdb_93447                CC1COC(=O)OC1=N       2.44120    1.617580    1.194220   3.6464   66.91 -0.2877 -0.0138  0.2739  1049.5559  0.124719 -475.080798 -475.072687 -475.071743 -475.113986  29.588 -1611.084804 -1620.215060 -1629.104980 -1501.891963
93447    gdb_93448                CC1NCC(=N)NC1=O       2.89545    1.398050    0.982350   1.7508   76.13 -0.2410 -0.0132  0.2277  1184.1376  0.149852 -435.315174 -435.306855 -435.305911 -435.348250  31.639 -1733.615977 -1744.392816 -1754.468728 -1610.877726
93448    gdb_93449                CC1NCC(=N)OC1=O       2.90022    1.440050    1.006660   3.5382   71.43 -0.2528 -0.0185  0.2343  1150.8977  0.136738 -455.185297 -455.177028 -455.176084 -455.218646  30.795 -1664.387929 -1674.307591 -1683.790507 -1548.558553
93449    gdb_93450                CC1NCC(=O)CC1=O       2.75137    1.377460    0.989830   3.6989   73.05 -0.2423 -0.0366  0.2057  1183.3019  0.147149 -439.125653 -439.117101 -439.116157 -439.159275  32.140 -1775.564953 -1786.196211 -1796.272123 -1653.529513
93450    gdb_93451                CC1NCC(=O)NC1=N       2.91152    1.389760    0.973810   1.8449   75.86 -0.2411 -0.0128  0.2283  1185.5596  0.149872 -435.314645 -435.306355 -435.305411 -435.347643  31.628 -1733.284024 -1744.079062 -1754.154974 -1610.496828
93451    gdb_93452                CC1NCC(=O)NC1=O       2.91680    1.395830    0.979010   3.2967   70.64 -0.2475 -0.0262  0.2213  1164.9951  0.137549 -455.217645 -455.209450 -455.208505 -455.250653  30.734 -1684.686590 -1694.652688 -1704.134976 -1568.643233
93452    gdb_93453                CC1NCC(=O)OC1=N       2.93899    1.425270    0.994640   3.5525   71.21 -0.2530 -0.0179  0.2351  1154.2313  0.136746 -455.185174 -455.176930 -455.175986 -455.218398  30.795 -1664.310745 -1674.246095 -1683.729011 -1548.402930
93453    gdb_93454                CC1OCC(=N)NC1=N       2.90405    1.418440    0.989320   1.6230   77.81 -0.2464 -0.0074  0.2389  1179.2022  0.149191 -435.290199 -435.281819 -435.280875 -435.323401  31.883 -1717.943939 -1728.682501 -1738.758413 -1595.284755
93454    gdb_93455                CC1OCC(=N)NC1=O       2.89486    1.427450    0.997770   0.7251   72.54 -0.2584 -0.0207  0.2377  1156.7631  0.137022 -455.194078 -455.185829 -455.184885 -455.227198  30.891 -1669.898085 -1679.830298 -1689.313214 -1553.925010
93455    gdb_93456                CC1OCC(=N)OC1=O       2.88363    1.472320    1.026300   2.1028   67.87 -0.2735 -0.0264  0.2471  1122.4546  0.123939 -475.063939 -475.055748 -475.054803 -475.097352  30.025 -1600.505630 -1609.585685 -1618.474978 -1491.453979
93456    gdb_93457                CC1OCC(=O)NC1=N       2.92188    1.416910    0.987330   1.0048   72.30 -0.2591 -0.0203  0.2388  1159.1254  0.136977 -455.193731 -455.185494 -455.184550 -455.226802  30.914 -1669.680340 -1679.620082 -1689.102998 -1553.676516
93457    gdb_93458                CC1OCC(=O)NC1=O       2.91910    1.424500    0.993210   1.9189   67.05 -0.2651 -0.0340  0.2312  1138.3113  0.124694 -475.095958 -475.087829 -475.086885 -475.129005  29.994 -1620.597841 -1629.716802 -1638.606722 -1511.316521
93458    gdb_93459                CC1OCC(=O)OC1=N       2.95022    1.452570    1.008930   2.1775   67.68 -0.2748 -0.0261  0.2487  1127.9708  0.123864 -475.064078 -475.055890 -475.054946 -475.097387  30.067 -1600.592854 -1609.674792 -1618.564712 -1491.475941
93459    gdb_93460                CN1CCC(=N)NC1=O       3.00733    1.392450    0.983660   2.2555   76.42 -0.2463  0.0040  0.2503  1180.8308  0.150240 -435.334116 -435.325608 -435.324664 -435.367513  31.427 -1745.502252 -1756.160493 -1766.236405 -1622.965432
93460    gdb_93461                CN1CCC(=N)OC1=O       2.99190    1.443710    1.014880   4.1212   71.99 -0.2579 -0.0018  0.2562  1143.1487  0.137285 -455.205310 -455.196896 -455.195952 -455.238888  30.401 -1676.946266 -1686.774940 -1696.257856 -1561.260590
93461    gdb_93462                CN1CCC(=O)CC1=O       2.84239    1.359380    0.981480   4.3805   73.60 -0.2437 -0.0248  0.2189  1188.2833  0.147790 -439.149931 -439.141217 -439.140272 -439.183951  31.731 -1790.799617 -1801.329218 -1811.404502 -1669.013925
93462    gdb_93463                CN1CCC(=O)NC1=N       3.01227    1.387550    0.980190   2.2097   76.19 -0.2286 -0.0029  0.2257  1179.0541  0.150009 -435.326536 -435.318048 -435.317104 -435.359847  31.581 -1740.745734 -1751.416525 -1761.492437 -1618.154948
93463    gdb_93464                CN1CCC(=O)NC1=O       3.01917    1.391200    0.982310   3.8835   70.96 -0.2530 -0.0095  0.2434  1160.8357  0.138025 -455.237047 -455.228692 -455.227748 -455.270345  30.446 -1696.861520 -1706.727216 -1716.210132 -1581.000140
93464    gdb_93465                NC1CCC(=N)OC1=O       2.87722    1.407170    0.987480   2.0205   70.71 -0.2575 -0.0200  0.2375  1158.2288  0.137587 -455.193113 -455.184836 -455.183892 -455.226456  30.929 -1669.292539 -1679.207181 -1688.690097 -1553.459398
93465    gdb_93466                NC1CCC(=O)NC1=O       2.89361    1.362660    0.962330   1.7888   69.98 -0.2525 -0.0284  0.2241  1171.7987  0.138454 -455.226174 -455.217983 -455.217039 -455.259162  30.801 -1690.038614 -1700.007222 -1709.490138 -1573.982707
93466    gdb_93467                NC1CNC(=N)NC1=O       2.99224    1.386310    0.977760   1.0467   72.10 -0.2365 -0.0085  0.2280  1159.7968  0.139563 -451.377292 -451.368994 -451.368050 -451.410233  31.447 -1623.991409 -1633.892246 -1643.375162 -1507.545819
93467    gdb_93468                NC1CNC(=O)NC1=O       3.00199    1.386490    0.977400   2.6085   66.39 -0.2538 -0.0149  0.2390  1138.9373  0.127534 -471.286685 -471.278523 -471.277579 -471.319582  30.359 -1579.405640 -1588.503265 -1597.393185 -1469.670004
93468    gdb_93469                NC1CNC(=O)OC1=N       3.02963    1.407490    1.001140   3.0062   67.09 -0.2616 -0.0057  0.2558  1126.2585  0.126592 -471.255281 -471.246933 -471.245989 -471.288731  30.511 -1559.699347 -1568.680256 -1577.570176 -1450.310723
93469    gdb_93470                NC1COC(=N)NC1=N       3.02154    1.400550    0.989250   0.9653   73.60 -0.2409 -0.0004  0.2405  1152.2431  0.139114 -451.350966 -451.342659 -451.341715 -451.384082  31.236 -1607.471608 -1617.366797 -1626.849713 -1491.135832
93470    gdb_93471                NC1COC(=O)NC1=N       2.51838    1.572970    1.147330   1.8645   67.92 -0.2566 -0.0137  0.2429  1059.0527  0.127252 -471.254756 -471.246793 -471.245849 -471.287479  29.905 -1559.369905 -1568.592405 -1577.482325 -1449.525082
93471    gdb_93472                NC1COC(=O)NC1=O       3.04191    1.403910    0.992290   2.4210   62.83 -0.2641 -0.0276  0.2364  1112.3826  0.114761 -491.157733 -491.149738 -491.148794 -491.190624  29.178 -1510.758038 -1519.071905 -1527.368829 -1407.756201
93472    gdb_93473                OC1CCC(=N)NC1=O       2.95410    1.373620    0.973200   1.1756   71.90 -0.2662 -0.0232  0.2430  1161.3756  0.138202 -455.205296 -455.197384 -455.196440 -455.237891  30.535 -1676.937481 -1687.081164 -1696.564080 -1560.634963
93473    gdb_93474                OC1CCC(=N)OC1=O       2.95746    1.415790    0.994910   1.8151   67.24 -0.2824 -0.0278  0.2546  1129.2233  0.124933 -475.074203 -475.066278 -475.065334 -475.107102  29.854 -1606.946383 -1616.193355 -1625.083275 -1497.572191
93474    gdb_93475                OC1CCC(=O)CC1=O       2.83430    1.344770    0.988660   2.3667   69.51 -0.2600 -0.0473  0.2127  1157.7689  0.135657 -459.016777 -459.008629 -459.007684 -459.049779  30.916 -1719.515222 -1729.511440 -1738.993729 -1603.828290
93475    gdb_93476                OC1CCC(=O)NC1=N       2.46560    1.537030    1.093130   1.2690   71.77 -0.2603 -0.0198  0.2405  1101.4090  0.138228 -455.202776 -455.194705 -455.193760 -455.235760  30.726 -1675.356159 -1685.400068 -1694.882356 -1559.297742
93476    gdb_93477                OC1CCC(=O)NC1=O       2.97099    1.370960    0.971510   1.4317   66.53 -0.2734 -0.0363  0.2371  1141.6532  0.125875 -475.108024 -475.100230 -475.099286 -475.140555  29.646 -1628.169364 -1637.498541 -1646.388461 -1518.564250
93477    gdb_93478                OC1CCC(=O)OC1=N       2.98444    1.397010    0.989040   1.3602   67.08 -0.2809 -0.0271  0.2538  1130.5137  0.124878 -475.075924 -475.068003 -475.067059 -475.108781  29.895 -1608.026325 -1617.275808 -1626.165728 -1498.625779
93478    gdb_93479                OC1CNC(=N)NC1=O       3.09087    1.391630    0.987710   0.8192   68.55 -0.2421 -0.0168  0.2253  1129.4573  0.127014 -471.259159 -471.251283 -471.250339 -471.291589  30.299 -1562.132827 -1571.409920 -1580.299840 -1452.104144
93479    gdb_93480                OC1CNC(=O)CC1=O       3.08093    1.313240    0.972620   1.7928   66.08 -0.2589 -0.0416  0.2173  1147.2555  0.125070 -475.083307 -475.075219 -475.074275 -475.116417  30.222 -1612.659224 -1621.803913 -1630.693833 -1503.417438
93480    gdb_93481                OC1CNC(=O)NC1=N       2.52589    1.556050    1.127420   1.9111   68.18 -0.2579 -0.0058  0.2520  1068.1083  0.127092 -471.261374 -471.253275 -471.252331 -471.294391  30.400 -1563.522760 -1572.659918 -1581.549838 -1453.862424
93481    gdb_93482                OC1CNC(=O)NC1=O       3.09856    1.392450    0.988540   1.9563   62.91 -0.2734 -0.0237  0.2497  1107.9976  0.115017 -491.168482 -491.160772 -491.159828 -491.200827  29.157 -1517.503132 -1525.995839 -1534.292763 -1414.158675
93482    gdb_93483                OC1CNC(=O)OC1=N       2.44144    1.637650    1.211920   3.5550   63.86 -0.2703 -0.0127  0.2575  1020.0018  0.114043 -491.132049 -491.124019 -491.123075 -491.165196  29.478 -1494.641097 -1502.933001 -1511.229925 -1391.799902
93483    gdb_93484                OC1COC(=N)CC1=O       2.99314    1.364360    0.997300   1.2686   66.72 -0.2682 -0.0449  0.2234  1132.6581  0.124292 -475.051719 -475.043659 -475.042715 -475.084809  30.143 -1592.837470 -1601.999729 -1610.889649 -1483.583133
93484    gdb_93485                OC1COC(=N)NC1=N       3.12447    1.405110    1.000400   0.7406   70.11 -0.2498 -0.0086  0.2411  1121.2977  0.126584 -471.233621 -471.225807 -471.224863 -471.266088  30.014 -1546.107502 -1555.423501 -1564.313421 -1436.102037
93485    gdb_93486                OC1COC(=N)NC1=O       3.13319    1.413760    1.004430   1.4253   65.06 -0.2671 -0.0237  0.2434  1100.9827  0.114426 -491.134927 -491.127262 -491.126318 -491.167301  28.984 -1496.447068 -1504.968012 -1513.264936 -1393.120808
93486    gdb_93487                OC1COC(=O)CC1=O       3.11620    1.331520    0.982730   1.5087   62.17 -0.2785 -0.0504  0.2281  1122.1665  0.112066 -494.952571 -494.944584 -494.943640 -494.985870  29.258 -1542.892146 -1551.211661 -1559.508585 -1440.506523
93487    gdb_93488                OC1COC(=O)NC1=N       2.56043    1.581130    1.151100   2.9663   64.55 -0.2732 -0.0182  0.2550  1039.8110  0.114513 -491.133033 -491.125233 -491.124289 -491.165793  28.982 -1495.258566 -1503.694797 -1511.991721 -1392.174525
93488    gdb_93489                OC1COC(=O)NC1=O       3.14399    1.409850    1.003640   1.3121   59.36 -0.2892 -0.0370  0.2522  1081.5246  0.102242 -511.038344 -511.030813 -511.029869 -511.070633  27.982 -1448.111304 -1455.827783 -1463.531711 -1351.469271
93489    gdb_93490                OC1COC(=O)OC1=N       2.49772    1.657320    1.218220   3.7355   60.35 -0.2924 -0.0249  0.2675   998.1895  0.101277 -511.001704 -510.993945 -510.993001 -511.034641  28.138 -1425.119375 -1432.692781 -1440.396709 -1328.883967
93490    gdb_93491                 CC1CC(=N)OCC1O       2.49625    1.435410    1.071810   1.9109   76.39 -0.2630  0.0137  0.2767  1176.6033  0.171813 -440.307037 -440.298195 -440.297251 -440.340355  33.888 -1889.042426 -1901.268811 -1912.530715 -1753.445261
93491    gdb_93492                 CC1CC(=O)CCC1O       2.36988    1.421090    1.044230   3.5773   78.56 -0.2315 -0.0065  0.2250  1209.6978  0.182861 -424.269884 -424.260819 -424.259875 -424.303367  34.905 -2014.332755 -2027.308387 -2039.163287 -1872.461756
93492    gdb_93493                 CC1CC(=O)CCN1C       2.62591    1.323560    0.942650   2.9883   83.50 -0.2236 -0.0102  0.2134  1289.6615  0.194669 -404.375662 -404.366530 -404.365585 -404.409312  35.129 -2068.438464 -2082.260605 -2094.707873 -1919.934694
93493    gdb_93494                 CC1CC(=O)COC1C       2.69271    1.339680    1.063070   2.9446   78.60 -0.2303 -0.0198  0.2105  1206.2784  0.182102 -424.259039 -424.249933 -424.248989 -424.292650  34.726 -2007.527420 -2020.477324 -2032.332224 -1865.736742
93494    gdb_93495                 CC1CC(=O)NCC1O       2.42602    1.414690    1.068190   2.7412   75.13 -0.2435  0.0212  0.2648  1182.6656  0.172391 -440.336690 -440.327772 -440.326828 -440.370118  34.048 -1907.649950 -1919.828645 -1931.090549 -1772.121812
93495    gdb_93496                 CC1CC(=O)OCC1O       2.47959    1.424820    1.079190   3.1616   71.24 -0.2658  0.0027  0.2686  1158.4981  0.159309 -460.207509 -460.198643 -460.197699 -460.241072  33.216 -1838.858649 -1850.181421 -1860.850329 -1710.152788
93496    gdb_93497                 CC1CCC(=N)OC1C       2.71637    1.337450    1.041460   3.3481   83.42 -0.2503  0.0262  0.2765  1236.6616  0.195099 -404.383292 -404.374113 -404.373169 -404.416998  35.377 -2073.226358 -2087.019005 -2099.466901 -1924.757728
93497    gdb_93498                 CC1CCC(=O)CC1C       2.56575    1.309370    1.040170   3.0388   85.07 -0.2321 -0.0095  0.2226  1258.3928  0.206258 -388.340895 -388.331536 -388.330591 -388.374723  36.205 -2195.226030 -2209.794906 -2222.835171 -2040.456583
93498    gdb_93499                 CC1CCC(=O)CC1O       2.64533    1.355920    1.084100   2.6461   78.18 -0.2437 -0.0223  0.2213  1189.5643  0.182496 -424.268601 -424.259267 -424.258323 -424.302796  35.124 -2013.527661 -2026.334493 -2038.189393 -1872.103448
93499    gdb_93500                 CC1CCC(=O)CN1C       2.61947    1.326930    0.940260   3.1963   83.42 -0.2174 -0.0124  0.2049  1292.2948  0.194482 -404.372971 -404.363797 -404.362853 -404.406693  35.192 -2066.749837 -2080.545623 -2092.993519 -1918.291248
93500    gdb_93501                 CC1CCC(=O)NC1C       2.71104    1.278510    0.988550   3.9972   82.59 -0.2325  0.0373  0.2697  1272.0279  0.195874 -404.411090 -404.401945 -404.401000 -404.444762  35.415 -2090.669853 -2104.483836 -2116.931104 -1942.179888
93501    gdb_93502                 CC1CCC(=O)OC1C       2.74661    1.308870    1.020710   4.5620   78.60 -0.2539  0.0184  0.2723  1233.4074  0.182911 -424.284729 -424.275670 -424.274726 -424.318517  34.479 -2023.648127 -2036.627523 -2048.482423 -1881.968517
93502    gdb_93503                 CC1CNC(=O)CC1C       2.74488    1.268220    1.036660   3.9548   82.01 -0.2328  0.0356  0.2684  1246.9454  0.195843 -404.409159 -404.399926 -404.398982 -404.442885  35.427 -2089.458133 -2103.216895 -2115.664791 -1941.002054
93503    gdb_93504                 CC1CNC(=O)CC1O       2.92194    1.281010    1.053380   3.1313   75.33 -0.2343  0.0328  0.2671  1194.3557  0.172286 -440.337575 -440.328593 -440.327648 -440.371058  34.168 -1908.205296 -1920.343830 -1931.605106 -1772.711670
93504    gdb_93505                 CC1CNC(=O)CN1C       2.77241    1.326840    0.936550   4.0158   80.29 -0.2213  0.0352  0.2566  1270.9014  0.184097 -420.442256 -420.433238 -420.432293 -420.475764  34.435 -1961.622627 -1974.627123 -1986.481396 -1819.407125
93505    gdb_93506                 CC1CNC(=O)NC1C       2.34922    1.473320    1.095910   4.1842   78.93 -0.2341  0.0561  0.2902  1187.7874  0.184606 -420.471549 -420.462335 -420.461390 -420.505223  35.099 -1980.004248 -1992.885753 -2004.740025 -1837.892912
93506    gdb_93507                 CC1CNC(=O)OC1C       2.32106    1.525450    1.140280   5.1276   75.23 -0.2484  0.0549  0.3034  1151.4701  0.171982 -440.348020 -440.338968 -440.338024 -440.381764  33.872 -1914.759627 -1926.854236 -1938.116140 -1779.429781
93507    gdb_93508                 CC1COC(=N)CC1C       2.70602    1.318700    1.053520   3.3301   83.34 -0.2518  0.0246  0.2764  1234.0212  0.195580 -404.379079 -404.369953 -404.369008 -404.412679  35.125 -2070.582662 -2084.408568 -2096.855836 -1922.047517
93508    gdb_93509                 CC1COC(=N)CC1O       2.89021    1.330140    1.079040   2.5687   76.55 -0.2538  0.0233  0.2770  1177.9961  0.171733 -440.308138 -440.299171 -440.298226 -440.341624  34.030 -1889.733313 -1901.881260 -1913.142537 -1754.241570
93509    gdb_93510                 CC1COC(=N)CN1C       2.76749    1.355160    0.954120   3.3739   81.55 -0.2257  0.0245  0.2502  1261.0871  0.183601 -420.413032 -420.404051 -420.403107 -420.446525  34.231 -1943.284304 -1956.312018 -1968.166918 -1801.059389
93510    gdb_93511                 CC1COC(=N)OC1C       2.88083    1.350770    1.075920   5.0000   76.83 -0.2388  0.0530  0.2918  1183.6189  0.171275 -440.309326 -440.300277 -440.299333 -440.343475  33.760 -1890.478794 -1902.575285 -1913.837189 -1755.403089
93511    gdb_93512                 CC1COC(=O)CC1C       2.75209    1.291370    1.045450   4.6518   78.25 -0.2551  0.0165  0.2716  1223.1123  0.183069 -424.280629 -424.271529 -424.270585 -424.314411  34.390 -2021.075340 -2034.029008 -2045.883908 -1879.391965
93512    gdb_93513                 CC1COC(=O)CC1O       2.93518    1.302340    1.064110   4.2958   71.56 -0.2563  0.0147  0.2710  1169.9072  0.159385 -460.209073 -460.200191 -460.199247 -460.242653  33.210 -1839.840073 -1851.152805 -1861.821713 -1711.144879
93513    gdb_93514                 CC1COC(=O)CN1C       2.79322    1.344680    0.947420   4.6867   76.37 -0.2318  0.0148  0.2466  1245.2182  0.171237 -440.314651 -440.305744 -440.304800 -440.348206  33.415 -1893.820279 -1906.005877 -1917.267781 -1758.371834
93514    gdb_93515                 CC1COC(=O)NC1C       2.37358    1.500210    1.126530   5.3310   75.29 -0.2492  0.0505  0.2997  1154.6657  0.172073 -440.345831 -440.336869 -440.335925 -440.379452  33.783 -1913.386010 -1925.537094 -1936.798998 -1777.978981
93515    gdb_93516                 CC1COC(=O)OC1C       2.36311    1.544130    1.154820   5.7565   71.77 -0.2761  0.0407  0.3168  1125.9008  0.159199 -460.219512 -460.210684 -460.209740 -460.253191  32.632 -1846.390639 -1857.737257 -1868.406165 -1717.757569
93516    gdb_93517                 CC1NC(=O)CCC1O       2.78672    1.290020    1.001530   3.4413   75.48 -0.2367  0.0320  0.2687  1212.9520  0.172150 -440.336334 -440.327323 -440.326379 -440.369975  34.354 -1907.426557 -1919.546893 -1930.808797 -1772.032078
93517    gdb_93518                 CC1NC(=O)COC1C       2.80690    1.338280    1.038770   3.7965   75.96 -0.2343  0.0312  0.2655  1200.0607  0.171463 -440.331393 -440.322428 -440.321484 -440.364868  34.098 -1904.326035 -1916.475237 -1927.737141 -1768.827389
93518    gdb_93519                 CC1NC(=O)NCC1O       2.43263    1.511130    1.114880   3.1325   72.01 -0.2440  0.0491  0.2931  1130.8947  0.161279 -456.400045 -456.391212 -456.390268 -456.433607  33.546 -1798.801612 -1810.144464 -1820.813372 -1669.734933
93519    gdb_93520                 CC1NC(=O)OCC1O       2.44360    1.545620    1.151480   4.1707   68.38 -0.2579  0.0449  0.3028  1096.7319  0.148706 -476.272864 -476.264276 -476.263332 -476.306171  32.324 -1731.265328 -1741.873368 -1751.949280 -1608.776199
93520    gdb_93521                 CC1NCC(=N)OC1C       2.80253    1.362830    1.061120   3.5448   80.68 -0.2327  0.0276  0.2603  1203.2145  0.183806 -420.422563 -420.413556 -420.412611 -420.456038  34.637 -1949.265092 -1962.276491 -1974.130764 -1807.028882
93521    gdb_93522                 CC1NCC(=O)CC1O       2.84148    1.318550    1.067660   3.9181   75.24 -0.2351 -0.0192  0.2159  1180.0628  0.171647 -440.309373 -440.300628 -440.299684 -440.342619  33.851 -1890.508287 -1902.795541 -1914.057445 -1754.865942
93522    gdb_93523                 CC1NCC(=O)NC1C       2.78511    1.314540    1.020060   4.0947   79.72 -0.2276  0.0371  0.2647  1228.7079  0.184385 -420.450779 -420.441768 -420.440823 -420.484212  34.793 -1966.970886 -1979.979775 -1991.834048 -1824.708321
93523    gdb_93524                 CC1NCC(=O)OC1C       2.81834    1.343580    1.049390   4.7725   75.80 -0.2393  0.0184  0.2577  1193.4372  0.171496 -440.324426 -440.315515 -440.314571 -440.357930  33.793 -1899.954180 -1912.137267 -1923.399171 -1764.473732
93524    gdb_93525                 CC1OC(=N)CCC1O       2.37595    1.532840    1.091300   3.8554   76.99 -0.2508  0.0257  0.2765  1162.5909  0.171494 -440.309903 -440.300977 -440.300033 -440.343371  34.075 -1890.840867 -1903.014541 -1914.276445 -1755.337828
93525    gdb_93526                 CC1OC(=N)OCC1O       2.46923    1.530110    1.171860   3.5176   69.80 -0.2515  0.0471  0.2986  1098.9307  0.147680 -476.236715 -476.228029 -476.227085 -476.270498  32.291 -1708.581505 -1719.128049 -1729.203961 -1586.391070
93526    gdb_93527                 CC1OC(=O)CCC1O       2.34296    1.541790    1.110830   5.3153   71.95 -0.2545  0.0170  0.2715  1138.0147  0.159106 -460.211305 -460.202445 -460.201501 -460.244939  33.276 -1841.240673 -1852.567210 -1863.236118 -1712.579365
93527    gdb_93528                 CC1OC(=O)NCC1O       2.41056    1.558550    1.161010   6.0678   68.78 -0.2495  0.0464  0.2958  1098.8736  0.148087 -476.271510 -476.262670 -476.261726 -476.305113  32.697 -1730.415681 -1740.865588 -1750.941500 -1608.112294
93528    gdb_93529                 CC1OC(=O)OCC1O       2.43725    1.588920    1.169050   4.5461   64.93 -0.2855  0.0316  0.3170  1072.0809  0.135625 -496.144585 -496.136064 -496.135120 -496.178208  31.314 -1663.040040 -1672.801570 -1682.284486 -1547.486767
93529    gdb_93530                 CC1OCC(=N)OC1C       2.83515    1.382120    1.077800   3.1291   77.01 -0.2522  0.0220  0.2742  1176.9307  0.170978 -440.303076 -440.294145 -440.293201 -440.336587  33.875 -1886.556863 -1898.727400 -1909.989304 -1751.080807
93530    gdb_93531                 CC1OCC(=O)CC1O       2.85975    1.338560    1.078630   2.9202   71.64 -0.2399 -0.0281  0.2117  1156.9958  0.158612 -460.187038 -460.178284 -460.177340 -460.220406  33.322 -1826.012912 -1837.405965 -1848.074873 -1697.184687
93531    gdb_93532                 CC1OCC(=O)OC1C       2.84041    1.366530    1.072030   3.9406   72.05 -0.2511  0.0120  0.2631  1163.9001  0.158636 -460.204928 -460.196085 -460.195141 -460.238430  33.046 -1837.239048 -1848.576253 -1859.245161 -1708.494909
93532    gdb_93533                 OC1CCC(=O)CC1O       2.77438    1.331370    1.073500   1.7763   70.94 -0.2407 -0.0157  0.2249  1148.4183  0.159564 -460.196517 -460.187836 -460.186892 -460.229691  33.452 -1831.961070 -1843.399931 -1854.068839 -1703.011108
93533    gdb_93534                 OC1CNC(=O)CC1O       2.98086    1.289220    1.054320   2.2169   67.93 -0.2401  0.0268  0.2669  1142.9158  0.149142 -476.263507 -476.254955 -476.254011 -476.296634  32.646 -1725.393726 -1736.024356 -1746.100268 -1602.791645
93534    gdb_93535                 OC1COC(=N)CC1O       2.94012    1.343610    1.086610   1.8695   68.98 -0.2566  0.0170  0.2737  1123.6824  0.148631 -476.233476 -476.224971 -476.224027 -476.266535  32.460 -1706.549004 -1717.209126 -1727.285038 -1583.904252
93535    gdb_93536                 OC1COC(=O)CC1O       2.99738    1.312490    1.067410   3.7864   64.13 -0.2635  0.0076  0.2711  1117.3302  0.136177 -496.134009 -496.125546 -496.124602 -496.167258  31.701 -1656.403504 -1666.201430 -1675.684346 -1540.615544
93536    gdb_93537                CC1CCC(=O)CC=C1       2.88989    1.238950    0.955330   2.9032   84.57 -0.2268 -0.0121  0.2147  1280.9608  0.183268 -387.125976 -387.117160 -387.116216 -387.159547  33.889 -2060.705043 -2073.837551 -2085.692451 -1919.145288
93537    gdb_93538                CC1CCC(=O)NC=C1       3.13696    1.195810    0.931190   2.9810   83.72 -0.2171 -0.0024  0.2147  1281.6038  0.173197 -403.203381 -403.194823 -403.193879 -403.236675  32.943 -1960.673206 -1973.078431 -1984.340335 -1825.317004
93538    gdb_93539                CC1CCC(=O)OC=N1       3.21380    1.251580    0.985660   3.0649   74.78 -0.2589 -0.0219  0.2370  1203.2329  0.148115 -439.129246 -439.120865 -439.119921 -439.162686  31.215 -1777.819593 -1788.558155 -1798.634067 -1655.669946
93539    gdb_93540                CC1CNC(=O)CC=C1       3.11066    1.224920    0.967560   3.8303   81.65 -0.2324  0.0111  0.2435  1254.8687  0.172691 -403.196564 -403.187895 -403.186951 -403.229965  33.307 -1956.395477 -1968.731049 -1979.992953 -1821.106419
93540    gdb_93541                CC1CNC(=O)NC=C1       2.78263    1.379990    1.065500   2.9838   79.26 -0.2133  0.0173  0.2306  1166.0928  0.162493 -419.263885 -419.255497 -419.254553 -419.296858  32.286 -1850.035839 -1861.658561 -1872.327469 -1720.855581
93541    gdb_93542                CC1CNC(=O)NC=N1       3.42171    1.240240    0.948070   1.8389   75.70 -0.2412 -0.0011  0.2400  1219.5871  0.150432 -435.323118 -435.314748 -435.313804 -435.356377  31.526 -1738.600908 -1749.345745 -1759.421657 -1615.977492
93542    gdb_93543                CC1CNC(=O)OC=N1       3.52354    1.254360    0.975610   3.8891   71.29 -0.2543 -0.0038  0.2506  1184.5486  0.137074 -455.191257 -455.182922 -455.181978 -455.224737  30.777 -1668.127882 -1678.006129 -1687.489045 -1552.380710
93543    gdb_93544                CC1COC(=N)CC=C1       3.02514    1.275580    0.962580   2.9917   82.51 -0.2477  0.0051  0.2528  1253.6144  0.171916 -403.160879 -403.152156 -403.151212 -403.194562  33.112 -1934.002818 -1946.304505 -1957.566409 -1798.890718
93544    gdb_93545                CC1COC(=N)NC=N1       3.47192    1.268940    0.974010   2.5410   78.04 -0.2376 -0.0039  0.2337  1204.0521  0.149620 -435.282936 -435.274624 -435.273680 -435.316117  31.451 -1713.386342 -1724.167574 -1734.243486 -1590.713980
93545    gdb_93546                CC1COC(=O)CC=C1       2.52555    1.471930    1.146370   4.1885   77.31 -0.2501  0.0034  0.2535  1130.9269  0.160320 -423.069720 -423.061398 -423.060454 -423.102707  31.815 -1889.070664 -1900.735429 -1911.404337 -1760.259381
93546    gdb_93547                CC1COC(=O)NC=C1       3.40479    1.244090    0.959900   4.1471   76.07 -0.2241  0.0040  0.2281  1215.6887  0.149572 -439.136478 -439.128240 -439.127295 -439.169470  31.218 -1782.357738 -1793.186034 -1803.261318 -1659.926967
93547    gdb_93548                CC1COC(=O)NC=N1       3.46513    1.272960    0.974490   2.5657   72.07 -0.2567 -0.0128  0.2439  1181.6728  0.137837 -455.194990 -455.186909 -455.185965 -455.227972  30.155 -1670.470374 -1680.508008 -1689.990924 -1554.410702
93548    gdb_93549                CC1COC(=O)OC=N1       3.56337    1.292220    1.007500   3.7914   67.54 -0.2715 -0.0158  0.2556  1144.2479  0.124396 -475.062005 -475.053950 -475.053006 -475.095200  29.442 -1599.292028 -1608.457424 -1617.347344 -1490.103579
93549    gdb_93550                CC1NCC(=O)CC=C1       2.92689    1.272780    0.961410   3.3511   81.34 -0.2203 -0.0135  0.2068  1253.1122  0.171592 -403.159309 -403.150514 -403.149570 -403.193260  33.375 -1933.017629 -1945.274135 -1956.536039 -1798.073701
93550    gdb_93551                CC1OCC(=O)CC=C1       2.96655    1.291990    0.965430   3.1280   77.95 -0.2276 -0.0214  0.2062  1231.4010  0.158626 -423.040099 -423.031326 -423.030382 -423.074681  32.631 -1870.483220 -1881.864978 -1892.533886 -1742.672814
93551    gdb_93552                CC1OCC(=O)NC=C1       3.24611    1.267670    0.973000   3.3821   77.19 -0.2233 -0.0116  0.2117  1207.6868  0.148786 -439.120978 -439.112645 -439.111700 -439.154165  31.575 -1772.631349 -1783.400031 -1793.475315 -1650.322942
93552    gdb_93553                OC1CCC(=O)CC=C1       2.92979    1.251340    0.961800   3.0386   77.08 -0.2311 -0.0167  0.2143  1220.9289  0.159649 -423.049645 -423.041118 -423.040174 -423.082914  32.690 -1876.473421 -1888.009546 -1898.678454 -1747.839096
93553    gdb_93554                OC1CCC(=O)NC=C1       3.20650    1.195540    0.929160   2.1198   76.30 -0.2261 -0.0144  0.2117  1228.1670  0.149748 -439.128195 -439.119926 -439.118982 -439.161206  31.703 -1777.160081 -1787.968924 -1798.044836 -1654.741233
93554    gdb_93555                OC1CNC(=O)CC=C1       2.61554    1.416990    1.109810   2.5443   73.90 -0.2426 -0.0024  0.2402  1120.9288  0.149494 -439.122169 -439.113887 -439.112943 -439.155117  31.805 -1773.378712 -1784.179397 -1794.255309 -1650.920331
93555    gdb_93556                OC1CNC(=O)NC=C1       3.41541    1.217120    0.940770   2.2202   72.35 -0.2221  0.0024  0.2245  1194.7013  0.138999 -455.189079 -455.180971 -455.180027 -455.221772  31.122 -1666.761168 -1676.781859 -1686.264775 -1550.520146
93556    gdb_93557                OC1COC(=N)CC=C1       2.64575    1.504450    1.180460   3.5480   74.85 -0.2544 -0.0114  0.2430  1082.2888  0.148669 -439.081934 -439.073547 -439.072603 -439.115089  31.683 -1748.130887 -1758.865684 -1768.941596 -1625.802400
93557    gdb_93558                OC1COC(=O)CC=C1       3.15117    1.277980    0.999300   4.0715   70.23 -0.2564 -0.0073  0.2491  1160.3034  0.136330 -458.990886 -458.982586 -458.981641 -459.024057  30.931 -1703.268386 -1713.169223 -1722.651512 -1587.687504
93558    gdb_93559                OC1COC(=O)NC=C1       2.91761    1.437370    1.099300   3.4790   68.19 -0.2365 -0.0061  0.2304  1077.4014  0.126288 -475.061395 -475.053548 -475.052603 -475.093959  29.715 -1598.909247 -1608.205166 -1617.094458 -1489.324841
93559    gdb_93560              CC(=O)C1=CC(O)CC1       3.44208    1.000340    0.808390   3.0402   79.73 -0.2453 -0.0546  0.1907  1410.1189  0.158211 -423.060668 -423.051411 -423.050467 -423.095335  33.871 -1883.390452 -1894.468496 -1905.137404 -1755.633385
93560    gdb_93561              CC1CCC(=C1)C(C)=O       3.37828    1.003080    0.808490   2.9986   87.58 -0.2379 -0.0442  0.1937  1466.5651  0.181688 -387.137451 -387.127923 -387.126979 -387.172189  35.123 -2067.905709 -2080.591431 -2092.446331 -1927.078256
93561    gdb_93562              CC1CCC(=C1)C(N)=O       3.45582    1.013010    0.814910   3.5627   83.64 -0.2403 -0.0219  0.2184  1426.5619  0.171395 -403.208765 -403.199382 -403.198438 -403.243211  34.839 -1964.051714 -1975.939245 -1987.201149 -1829.418403
93562    gdb_93563              CC1CNC(=N1)C(C)=O       3.40809    1.093870    0.871640   1.7738   79.13 -0.2253 -0.0551  0.1702  1352.3359  0.158959 -419.251624 -419.242287 -419.241343 -419.286338  33.656 -1842.341951 -1853.369167 -1864.038075 -1714.254187
93563    gdb_93564              CC1CNC(=N1)C(N)=O       3.55856    1.101810    0.881100   1.7979   74.92 -0.2224 -0.0268  0.1956  1311.9960  0.149111 -435.326563 -435.317638 -435.316693 -435.360377  33.053 -1740.762677 -1751.159246 -1761.234530 -1618.487528
93564    gdb_93565              CC1COC(=N1)C(C)=O       3.41418    1.115210    0.892680   3.0402   75.10 -0.2565 -0.0597  0.1968  1318.7217  0.146323 -439.125509 -439.116203 -439.115259 -439.160910  32.557 -1775.474592 -1785.632708 -1795.708620 -1654.555490
93565    gdb_93566              CC1COC(=N1)C(N)=O       3.56437    1.121320    0.902360   3.5193   70.97 -0.2546 -0.0340  0.2206  1280.0783  0.136306 -455.199224 -455.190236 -455.189292 -455.233980  32.058 -1673.127247 -1682.595730 -1692.078646 -1558.180776
93566    gdb_93567      CC1[NH2+]CC(=C1)C([O-])=O       3.61567    1.020560    0.829340  15.1152   77.34 -0.1694 -0.0183  0.1510  1366.1010  0.148603 -439.064442 -439.055625 -439.054681 -439.098832  31.969 -1737.154500 -1747.619468 -1757.695380 -1615.600987
93567    gdb_93568              CC1OCC(=C1)C(C)=O       3.54179    1.023380    0.840750   1.3270   80.71 -0.2431 -0.0552  0.1879  1392.3180  0.157185 -423.057381 -423.047940 -423.046996 -423.092405  33.719 -1881.327830 -1892.290413 -1902.959321 -1753.794784
93568    gdb_93569              CC1OCC(=C1)C(N)=O       3.64049    1.029330    0.847700   2.1713   76.74 -0.2418 -0.0330  0.2088  1354.5406  0.146937 -439.128286 -439.119019 -439.118075 -439.162977  33.413 -1777.217185 -1787.399773 -1797.475685 -1655.852551
93569    gdb_93570              CC(=O)C1=CN(CC1)C       3.59315    1.016700    0.811610   4.6008   89.69 -0.1916 -0.0203  0.1713  1435.4480  0.170333 -403.185119 -403.175498 -403.174554 -403.219949  34.357 -1949.213636 -1960.951820 -1972.213724 -1814.821289
93570    gdb_93571              CN1CCC(=C1)C(=O)N       3.67960    1.025740    0.819010   4.2154   84.77 -0.1901 -0.0039  0.1862  1395.0064  0.160253 -419.253267 -419.244028 -419.243083 -419.287406  33.846 -1843.372948 -1854.461660 -1865.129940 -1714.924366
93571    gdb_93572       C[NH+]1CCC(=C1)C([O-])=O       3.44244    1.065490    0.884790  15.1179   75.41 -0.1709 -0.0173  0.1536  1310.9005  0.148619 -439.056616 -439.047841 -439.046897 -439.091371  31.660 -1732.243615 -1742.734938 -1752.810850 -1610.919142
93572    gdb_93573              NC(=O)C1=CC(O)CC1       3.51932    1.011280    0.815420   3.9575   75.91 -0.2473 -0.0332  0.2141  1369.6061  0.148006 -439.132234 -439.123159 -439.122215 -439.166539  33.533 -1779.694590 -1789.997660 -1800.073572 -1658.087738
93573    gdb_93574      [NH3+]C1CCC(=C1)C([O-])=O       3.50288    1.012970    0.816710   4.5435   75.50 -0.2489 -0.0446  0.2043  1371.3822  0.148715 -439.128643 -439.119921 -439.118977 -439.162657  32.513 -1777.441205 -1787.965786 -1798.041698 -1655.651749
93574    gdb_93575               CC1CCC(=C1)C1CC1       4.16066    0.895390    0.815800   0.3686   94.69 -0.2133  0.0320  0.2453  1525.3877  0.206878 -351.166533 -351.157481 -351.156537 -351.200511  35.076 -2222.488158 -2237.250308 -2250.291200 -2068.068861
93575    gdb_93576               CC1CCC(=C1)C1CN1       4.21425    0.902550    0.819840   1.7451   91.18 -0.2200  0.0183  0.2384  1491.3157  0.195882 -367.206540 -367.197682 -367.196738 -367.240329  34.003 -2098.988740 -2112.983445 -2125.431341 -1950.828217
93576    gdb_93577               CC1CCC(=C1)C1CO1       4.32777    0.901590    0.818450   1.7926   87.20 -0.2314  0.0119  0.2433  1472.8799  0.182913 -387.088896 -387.080087 -387.079143 -387.122723  33.316 -2037.437009 -2050.573910 -2062.428810 -1896.037896
93577    gdb_93578               CC1CNC(=N1)C1CO1       4.36794    1.000910    0.919800   2.1612   77.87 -0.2108  0.0204  0.2311  1325.2403  0.159922 -419.200312 -419.191559 -419.190615 -419.234266  32.140 -1810.143209 -1821.536890 -1832.205798 -1681.578538
93578    gdb_93579               CC1COC(=N1)C1CC1       3.56509    1.071750    0.921320   0.8146   81.60 -0.2324  0.0269  0.2592  1344.3779  0.171923 -403.164888 -403.156137 -403.155192 -403.199463  32.244 -1936.518502 -1948.802618 -1960.063895 -1801.966140
93579    gdb_93580               CC1COC(=N1)C1CN1       4.48385    1.000790    0.916630   2.5539   78.86 -0.2420  0.0139  0.2558  1332.1538  0.160868 -419.203996 -419.195456 -419.194511 -419.238077  31.248 -1812.454952 -1823.982293 -1834.650573 -1683.969975
93580    gdb_93581               CC1COC(=N1)C1CO1       4.53239    0.993960    0.908060   2.0751   74.90 -0.2474  0.0044  0.2518  1323.8705  0.147803 -439.080991 -439.072506 -439.071562 -439.115127  30.572 -1747.539146 -1758.212447 -1768.288359 -1625.826246
93581    gdb_93582               CC1COC(=N1)N1CC1       4.11241    1.090500    0.929700   1.4373   78.82 -0.2278  0.0410  0.2689  1301.0806  0.160321 -419.201751 -419.193181 -419.192237 -419.236008  31.187 -1811.046195 -1822.554710 -1833.223618 -1682.671659
93582    gdb_93583               CC1OCC(=C1)C1CC1       4.32884    0.921450    0.851370   1.8188   87.68 -0.2191  0.0224  0.2415  1447.1692  0.182555 -387.087572 -387.078605 -387.077661 -387.121942  33.631 -2036.606187 -2049.643942 -2061.498842 -1895.547812
93583    gdb_93584               CC1OCC(=C1)C1CN1       4.38177    0.928640    0.854650   1.0044   84.23 -0.2275  0.0084  0.2359  1414.7906  0.171535 -403.126627 -403.117860 -403.116916 -403.160716  32.566 -1912.509380 -1924.783456 -1936.045360 -1777.652048
93584    gdb_93585               CC1OCC(=C1)C1CO1       4.52321    0.927910    0.853960   2.2856   80.26 -0.2315  0.0021  0.2336  1395.5704  0.158551 -423.008774 -423.000050 -422.999106 -423.042976  31.872 -1850.826500 -1862.239007 -1872.907915 -1722.777641
93585    gdb_93586               OC1CCC(=C1)C1CC1       4.21841    0.896380    0.817740   2.2042   87.06 -0.2243  0.0186  0.2429  1463.6609  0.183551 -387.091743 -387.082978 -387.082034 -387.125628  33.758 -2039.223527 -2052.388039 -2064.242939 -1897.860810
93586    gdb_93587               OC1CCC(=C1)C1CN1       4.04216    0.934410    0.862220   1.7238   83.38 -0.2311  0.0039  0.2349  1391.9136  0.172548 -403.130879 -403.122244 -403.121300 -403.164775  32.724 -1915.177548 -1927.534456 -1938.796360 -1780.199107
93587    gdb_93588               OC1CCC(=C1)C1CO1       4.11293    0.935440    0.861040   1.8872   79.34 -0.2442 -0.0014  0.2428  1373.5725  0.159554 -423.012957 -423.004376 -423.003432 -423.046965  32.020 -1853.451370 -1864.953610 -1875.622518 -1725.280775
93588    gdb_93589                CC1CC=C(CO1)C#C       4.69245    0.968820    0.830280   1.1398   88.17 -0.2301 -0.0170  0.2131  1388.6829  0.158447 -385.875492 -385.866643 -385.865699 -385.908775  33.848 -1903.866699 -1915.201394 -1925.870302 -1775.497182
93589    gdb_93590                CC1CC=C(CO1)C#N       4.69046    0.970500    0.831300   4.3741   81.56 -0.2668 -0.0417  0.2251  1358.7748  0.148281 -401.981241 -401.972775 -401.971831 -402.014351  31.659 -1821.620976 -1832.306827 -1842.382739 -1699.520275
93590    gdb_93591                CC1CCC(=CC1)C#C       4.47991    0.928720    0.797800   0.9688   94.85 -0.2224 -0.0096  0.2128  1466.2650  0.182588 -349.956161 -349.947079 -349.946134 -349.989619  35.325 -2090.820455 -2103.786673 -2115.640946 -1949.445815
93591    gdb_93592                CC1CCC(=CC1)C#N       4.46480    0.931480    0.799210   4.7620   88.12 -0.2586 -0.0335  0.2251  1435.0058  0.172479 -366.063371 -366.054678 -366.053733 -366.096652  33.107 -2009.491523 -2021.812663 -2033.073939 -1874.383188
93592    gdb_93593                CC1CNC(=NC1)C#N       4.75400    0.980780    0.840820   5.6065   80.13 -0.2396 -0.0319  0.2077  1349.0390  0.148932 -398.161378 -398.152365 -398.151421 -398.196077  32.448 -1773.783455 -1784.125431 -1794.201343 -1652.319676
93593    gdb_93594                CC1COC(=NC1)C#C       4.89212    0.992360    0.853620   2.1711   82.63 -0.2472 -0.0200  0.2272  1348.5530  0.147313 -401.932603 -401.923881 -401.922937 -401.965902  32.657 -1791.100194 -1801.625402 -1811.701314 -1669.118092
93594    gdb_93595                CC1COC(=NC1)C#N       4.87975    0.994510    0.854670   5.9843   76.32 -0.2750 -0.0450  0.2300  1320.0559  0.136992 -418.035197 -418.026827 -418.025883 -418.068307  30.666 -1706.874681 -1716.731592 -1726.214508 -1591.151353
93595    gdb_93596                OC1CCC(=CC1)C#C       4.57888    0.932280    0.800320   1.2028   87.33 -0.2270 -0.0143  0.2127  1404.2646  0.159148 -385.880313 -385.871508 -385.870563 -385.913522  34.090 -1906.891919 -1918.254225 -1928.922505 -1778.475968
93596    gdb_93597                OC1CCC(=CC1)C#N       4.56454    0.934810    0.801620   4.2604   80.75 -0.2635 -0.0384  0.2251  1373.4925  0.148992 -401.986996 -401.978571 -401.977626 -402.020036  31.895 -1825.232291 -1835.943869 -1846.019154 -1703.087664
93597    gdb_93598                OC1CNC(=NC1)C#N       4.87891    0.984340    0.842740   4.5874   72.84 -0.2451 -0.0370  0.2080  1289.5328  0.125518 -434.083692 -434.075045 -434.074101 -434.117308  31.203 -1588.701558 -1597.495469 -1606.385389 -1479.673125
93598    gdb_93599                OC1COC(=NC1)C#C       5.02237    0.995340    0.855510   2.4499   75.35 -0.2524 -0.0243  0.2281  1289.8329  0.123759 -437.854223 -437.845760 -437.844816 -437.887287  31.479 -1605.582805 -1614.492806 -1623.382726 -1496.568177
93599    gdb_93600                OC1COC(=NC1)C#N       5.00876    0.997510    0.856560   5.6182   69.18 -0.2775 -0.0496  0.2279  1261.6257  0.113397 -453.956274 -453.948159 -453.947214 -453.989151  29.505 -1521.016555 -1529.255748 -1537.552045 -1418.261956
93600    gdb_93601                CC1=C(CCC1O)C#C       2.81637    1.241180    0.906110   0.9105   88.44 -0.2245 -0.0187  0.2058  1285.1356  0.157865 -385.884397 -385.874956 -385.874012 -385.918526  35.319 -1909.454666 -1920.417876 -1931.086784 -1781.616023
93601    gdb_93602                CC1=C(CCC1O)C#N       2.83600    1.249490    0.908770   4.4078   81.72 -0.2552 -0.0377  0.2175  1256.2696  0.147441 -401.989511 -401.980345 -401.979401 -402.023472  33.337 -1826.810476 -1837.057070 -1847.132982 -1705.243785
93602    gdb_93603                CC1CCC(C#C)=C1C       2.79102    1.233430    0.900120   0.9233   96.10 -0.2148 -0.0091  0.2057  1338.1202  0.181345 -349.959136 -349.949489 -349.948545 -349.993202  36.592 -2092.687294 -2105.298970 -2117.153870 -1951.694180
93603    gdb_93604                CC1CCC(C#N)=C1C       2.78346    1.243830    0.904340   4.6926   89.11 -0.2476 -0.0318  0.2158  1307.8338  0.171289 -366.066280 -366.057030 -366.056086 -366.100165  34.349 -2011.316947 -2023.288564 -2034.550468 -1876.587627
93604    gdb_93605                CC1OCC(C#C)=C1C       2.83852    1.261150    0.932470   1.4801   89.00 -0.2231 -0.0190  0.2041  1276.8584  0.156980 -385.880070 -385.870500 -385.869556 -385.914409  35.151 -1906.739435 -1917.621696 -1928.290604 -1779.032568
93605    gdb_93606                CC1OCC(C#N)=C1C       2.83709    1.270410    0.935940   3.7219   82.32 -0.2504 -0.0428  0.2077  1247.6149  0.146828 -401.985323 -401.976132 -401.975188 -402.019517  32.957 -1824.182468 -1834.413375 -1844.489287 -1702.761987
93606    gdb_93607                CC1CCC(C#C)C1=O       2.64862    1.298260    1.028910   2.8959   81.31 -0.2361 -0.0212  0.2149  1219.9294  0.158193 -385.894398 -385.885354 -385.884410 -385.928495  34.057 -1915.730384 -1926.942715 -1937.611623 -1787.871660
93607    gdb_93608                CC1CCC(C#N)C1=O       2.62388    1.312040    1.041580   5.6987   76.13 -0.2599 -0.0398  0.2201  1188.7647  0.148000 -402.001375 -401.992706 -401.991761 -402.035270  31.951 -1834.255243 -1844.813709 -1854.888994 -1712.647136
93608    gdb_93609                CC1CNC(C#C)C1=O       2.28599    1.417190    1.185880   2.2977   77.24 -0.2263 -0.0278  0.1985  1139.7866  0.146820 -401.929744 -401.920762 -401.919817 -401.963853  33.425 -1789.306145 -1799.668202 -1809.743486 -1667.832326
93609    gdb_93610                CC1CNC(C#N)C1=O       2.41279    1.392490    1.132590   5.5072   72.22 -0.2474 -0.0473  0.2001  1134.6654  0.136358 -418.035879 -418.027195 -418.026251 -418.069941  31.505 -1707.302642 -1716.962515 -1726.445431 -1592.176703
93610    gdb_93611                CC1COC(C#C)C1=O       2.38202    1.413030    1.173480   1.9693   73.76 -0.2447 -0.0332  0.2115  1124.9128  0.134091 -421.810303 -421.801454 -421.800510 -421.844273  32.471 -1726.626782 -1736.183744 -1745.666660 -1611.803302
93611    gdb_93612                CC1COC(C#N)C1=O       2.44317    1.407430    1.155170   4.4910   68.84 -0.2688 -0.0536  0.2151  1107.8853  0.123678 -437.914817 -437.906301 -437.905357 -437.948598  30.518 -1643.606086 -1652.482828 -1661.372748 -1535.041381
93612    gdb_93613                CC1NCC(C#N)C1=O       2.64272    1.324500    1.058270   5.1276   72.96 -0.2443 -0.0446  0.1996  1159.6718  0.136634 -418.039019 -418.030427 -418.029483 -418.072867  31.413 -1709.273020 -1718.990624 -1728.473540 -1594.012795
93613    gdb_93614                CC1OCC(C#C)C1=O       2.74253    1.316550    1.048500   1.5305   74.40 -0.2429 -0.0322  0.2107  1169.4982  0.133996 -421.813422 -421.804572 -421.803628 -421.847314  32.604 -1728.583982 -1738.140317 -1747.623233 -1613.711557
93614    gdb_93615                CN1CCC(C#C)C1=O       2.52530    1.394690    1.125850   3.7281   78.93 -0.2380  0.0207  0.2587  1152.7077  0.147682 -401.962457 -401.953465 -401.952521 -401.996369  32.813 -1809.833847 -1820.189628 -1830.265540 -1688.236408
93615    gdb_93616                CN1CCC(C#N)C1=O       2.56259    1.395500    1.117290   5.6681   73.89 -0.2571  0.0013  0.2585  1131.8973  0.137453 -418.069427 -418.060795 -418.059851 -418.103191  30.727 -1728.354314 -1738.046818 -1747.529734 -1613.041377
93616    gdb_93617                OC1CCC(C#C)C1=O       2.63121    1.354820    1.063820   2.4324   73.84 -0.2503 -0.0372  0.2131  1149.8262  0.134764 -421.818153 -421.809510 -421.808566 -421.851919  32.520 -1731.552727 -1741.238956 -1750.721872 -1616.601236
93617    gdb_93618                OC1CCC(C#N)C1=O       2.70043    1.345260    1.047360   4.4541   68.91 -0.2752 -0.0558  0.2194  1132.9067  0.124379 -437.924176 -437.915854 -437.914910 -437.957778  30.532 -1649.478943 -1658.477422 -1667.367342 -1540.801914
93618    gdb_93619                OC1CNC(C#C)C1=O       2.62322    1.381410    1.089180   2.0059   70.33 -0.2411 -0.0420  0.1991  1118.5628  0.123349 -437.851491 -437.842937 -437.841992 -437.885095  31.955 -1603.868451 -1612.721348 -1621.610640 -1495.192677
93619    gdb_93620                OC1CNC(C#N)C1=O       2.72060    1.364200    1.064210   4.9723   65.36 -0.2615 -0.0610  0.2004  1105.4684  0.112848 -453.956744 -453.948474 -453.947529 -453.990211  30.114 -1521.311484 -1529.453414 -1537.749710 -1418.927116
93620    gdb_93621                OC1COC(C#C)C1=O       2.61885    1.403960    1.122780   0.6338   66.90 -0.2583 -0.0478  0.2105  1087.8649  0.110559 -457.730563 -457.722116 -457.721171 -457.764072  31.035 -1540.255981 -1548.287469 -1556.583765 -1438.258158
93621    gdb_93622                OC1COC(C#N)C1=O       2.66704    1.399410    1.112560   3.6960   62.03 -0.2829 -0.0680  0.2148  1068.9531  0.100015 -473.833936 -473.825771 -473.824827 -473.867326  29.174 -1456.519298 -1463.838562 -1471.542490 -1360.824175
93622    gdb_93623                 CC1C(O)CCC1C#C       1.88986    1.609680    1.332330   1.8067   83.13 -0.2469  0.0509  0.2979  1130.9788  0.181825 -387.070674 -387.061081 -387.060137 -387.104994  36.462 -2026.002540 -2038.647474 -2050.502374 -1884.912789
93623    gdb_93624                 CC1C(O)CCC1C#N       2.16479    1.533150    1.240210   5.2337   78.38 -0.2780  0.0361  0.3141  1120.4060  0.171822 -403.181689 -403.172569 -403.171624 -403.215747  34.224 -1947.061281 -1959.113846 -1970.375122 -1812.184496
93624    gdb_93625                 CC1C(O)CNC1C#N       2.12207    1.591030    1.295340   5.6591   74.89 -0.2390  0.0344  0.2734  1084.3187  0.159840 -419.216872 -419.207635 -419.206691 -419.250834  34.063 -1820.534758 -1831.624725 -1842.293633 -1691.975107
93625    gdb_93626                 CC1C(O)COC1C#C       2.01508    1.632170    1.337630   1.9268   76.48 -0.2508  0.0428  0.2935  1083.1792  0.157418 -422.989232 -422.979694 -422.978750 -423.024388  34.964 -1838.563719 -1849.465433 -1860.134341 -1711.113504
93626    gdb_93627                 CC1C(O)COC1C#N       2.02871    1.665200    1.361010   4.9942   71.41 -0.2765  0.0237  0.3002  1050.9625  0.147271 -439.097291 -439.088226 -439.087282 -439.131240  32.885 -1757.767543 -1768.076889 -1778.152801 -1635.937298
93627    gdb_93628                 CC1CCC(C#C)C1C       3.07698    1.133810    0.947870   0.8046   91.18 -0.2538  0.0540  0.3079  1337.9823  0.205505 -351.146596 -351.136809 -351.135865 -351.180763  37.754 -2209.977511 -2224.278442 -2237.319334 -2055.676813
93628    gdb_93629                 CC1CCC(C#C)C1O       3.19884    1.180850    0.984740   1.0402   84.59 -0.2574  0.0431  0.3005  1268.7784  0.182058 -387.077228 -387.067697 -387.066752 -387.111501  36.246 -2030.115234 -2042.799074 -2054.653346 -1888.995990
93629    gdb_93630                 CC1CCC(C#N)C1C       2.05586    1.496340    1.233720   4.0713   84.84 -0.3022  0.0327  0.3349  1171.3073  0.195524 -367.254774 -367.245448 -367.244504 -367.288709  35.465 -2129.256009 -2142.957040 -2155.404936 -1981.187103
93630    gdb_93631                 CC1CCC(C#N)C1O       3.19459    1.188520    0.989240   3.4836   79.15 -0.2818  0.0264  0.3082  1240.3930  0.171788 -403.185338 -403.176134 -403.175190 -403.219492  34.226 -1949.351061 -1961.350916 -1972.612820 -1814.534517
93631    gdb_93632                 CC1CCC(C#N)N1C       2.75719    1.261540    0.946530   4.3602   83.69 -0.2346  0.0272  0.2618  1284.2407  0.183261 -383.293326 -383.283931 -383.282986 -383.327900  34.721 -2004.843564 -2017.612117 -2029.466390 -1863.553010
93632    gdb_93633                 CC1CNC(C#N)C1C       1.88881    1.610090    1.327420   4.7168   80.80 -0.2459  0.0218  0.2677  1129.3495  0.184277 -383.290225 -383.281008 -383.280064 -383.324243  34.775 -2002.897659 -2015.777909 -2027.632809 -1861.258210
93633    gdb_93634                 CC1CNC(C#N)C1N       1.93224    1.624710    1.324610   4.0352   77.30 -0.2319  0.0184  0.2503  1102.7581  0.173534 -399.335680 -399.326612 -399.325668 -399.369459  34.331 -1882.816909 -1894.901477 -1906.163382 -1747.404860
93634    gdb_93635                 CC1CNC(C#N)C1O       3.18670    1.240190    1.009640   4.4518   75.49 -0.2412  0.0245  0.2657  1200.9814  0.160201 -419.219642 -419.210541 -419.209596 -419.253551  33.813 -1822.272958 -1833.448266 -1844.116547 -1693.680049
93635    gdb_93636                 CC1COC(C#C)C1C       1.91157    1.590460    1.327790   1.5779   82.44 -0.2550  0.0378  0.2928  1135.5114  0.181765 -387.064210 -387.054745 -387.053801 -387.098281  35.925 -2021.946322 -2034.671577 -2046.526477 -1880.700321
93636    gdb_93637                 CC1COC(C#C)C1O       2.03983    1.607180    1.306750   1.2400   75.29 -0.2577  0.0243  0.2821  1088.7421  0.158366 -422.991492 -422.982340 -422.981396 -423.025859  34.483 -1839.981890 -1851.125822 -1861.794730 -1712.036570
93637    gdb_93638                 CC1COC(C#N)C1C       1.91151    1.622060    1.345900   3.9321   77.37 -0.2776  0.0186  0.2962  1106.1616  0.171406 -403.171772 -403.162611 -403.161667 -403.205797  33.944 -1940.838274 -1952.865111 -1964.127015 -1805.940782
93638    gdb_93639                 CC1COC(C#N)C1O       3.20783    1.270410    1.030820   4.0008   72.17 -0.2737  0.0091  0.2828  1168.9323  0.147546 -439.099410 -439.090508 -439.089564 -439.133111  32.707 -1759.097235 -1769.508864 -1779.584776 -1637.111368
93639    gdb_93640                 CC1OCC(C#C)C1C       2.10530    1.502650    1.243900   1.1574   82.98 -0.2480  0.0436  0.2917  1150.1684  0.181639 -387.067853 -387.058346 -387.057402 -387.101967  36.081 -2024.232337 -2036.931237 -2048.786137 -1883.013319
93640    gdb_93641                 CC1OCC(C#C)C1O       2.22600    1.519160    1.257280   1.4943   75.83 -0.2495  0.0308  0.2803  1095.9884  0.158179 -422.994667 -422.985454 -422.984510 -423.028613  34.722 -1841.974231 -1853.079885 -1863.748793 -1713.764730
93641    gdb_93642                 CC1OCC(C#N)C1C       2.11523    1.522950    1.255610   3.0547   77.81 -0.2638  0.0250  0.2889  1121.3292  0.171373 -403.176418 -403.167252 -403.166308 -403.210411  33.995 -1943.753681 -1955.777381 -1967.039285 -1808.836108
93642    gdb_93643                 CC1OCC(C#N)C1O       3.32476    1.230160    1.009390   2.6321   72.59 -0.2627  0.0170  0.2796  1180.4887  0.147630 -439.104621 -439.095700 -439.094756 -439.138528  32.682 -1762.367184 -1772.766891 -1782.842803 -1640.510584
93643    gdb_93644                 NC1C(O)CNC1C#N       2.06760    1.628120    1.284070   5.0418   70.76 -0.2432  0.0154  0.2587  1063.4765  0.150194 -435.264199 -435.255480 -435.254536 -435.298187  32.583 -1701.628705 -1712.154541 -1722.230453 -1579.462743
93644    gdb_93645                 NC1C(O)COC1C#N       2.03968    1.679620    1.343430   4.2090   67.33 -0.2617  0.0108  0.2725  1029.6166  0.137267 -455.144802 -455.136092 -455.135147 -455.179028  31.769 -1638.976952 -1648.619883 -1658.102171 -1523.697901
93645    gdb_93646                 OC1CCC(C#C)C1O       1.93040    1.657520    1.372870   2.8555   75.64 -0.2436  0.0466  0.2902  1072.2614  0.158248 -422.999043 -422.989608 -422.988664 -423.033373  35.214 -1844.720210 -1855.686558 -1866.355466 -1716.751672
93646    gdb_93647                 OC1CCC(C#N)C1O       1.94957    1.687330    1.386010   5.0943   70.65 -0.2702  0.0305  0.3006  1043.6348  0.148292 -439.108421 -439.099495 -439.098550 -439.142386  32.882 -1764.751718 -1775.148287 -1785.223572 -1642.931514
93647    gdb_93648                 OC1CNC(C#N)C1O       1.93736    1.767300    1.456230   4.3982   66.70 -0.2505  0.0093  0.2599   998.2199  0.137457 -455.145877 -455.137483 -455.136539 -455.178996  31.681 -1639.651524 -1649.492748 -1658.975664 -1523.677821
93648    gdb_93649                 OC1COC(C#C)C1O       2.06831    1.679010    1.345180   0.8599   68.63 -0.2631  0.0185  0.2816  1028.6447  0.135113 -458.918333 -458.909603 -458.908659 -458.952029  32.706 -1657.740726 -1667.371734 -1676.854650 -1542.489286
93649    gdb_93650                 OC1COC(C#N)C1O       2.06080    1.690910    1.367290   4.0963   63.68 -0.2775  0.0090  0.2865  1004.6302  0.124389 -475.023561 -475.014911 -475.013967 -475.057626  31.100 -1575.168072 -1583.960100 -1592.850020 -1466.525556
93650    gdb_93651               CC1(C)CCC(O)C1=O       2.41099    1.434550    1.155450   2.6512   77.83 -0.2462 -0.0263  0.2199  1169.1486  0.181432 -424.268098 -424.258642 -424.257698 -424.301937  36.195 -2013.212024 -2025.942299 -2037.797199 -1871.564418
93651    gdb_93652               CC1(C)NCC(O)C1=O       2.45261    1.453100    1.175430   2.2176   74.50 -0.2294 -0.0308  0.1986  1139.2759  0.169957 -440.307130 -440.297730 -440.296786 -440.340925  35.698 -1889.100784 -1900.977020 -1912.238924 -1753.802941
93652    gdb_93653               CC1(C)OCC(O)C1=O       2.48869    1.470050    1.192840   1.2325   71.24 -0.2526 -0.0368  0.2158  1115.0688  0.156956 -460.188863 -460.179498 -460.178554 -460.222665  34.974 -1827.158116 -1838.167761 -1848.836669 -1698.602230
93653    gdb_93654               CC1(O)CCC(O)C1=O       2.45222    1.448660    1.158050   1.4733   70.77 -0.2427 -0.0372  0.2056  1125.2048  0.157651 -460.193357 -460.184111 -460.183167 -460.227243  35.103 -1829.978141 -1841.062460 -1851.731368 -1701.474966
93654    gdb_93655               CC1CCC(C)(C)C1=O       2.34851    1.429330    1.144890   2.5171   85.07 -0.2312 -0.0122  0.2190  1223.0400  0.204703 -388.344277 -388.334379 -388.333435 -388.378599  37.761 -2197.348265 -2211.578914 -2224.619806 -2042.888807
93655    gdb_93656               CC1CCC(C)(O)C1=O       2.42593    1.461250    1.154190   1.7346   78.32 -0.2332 -0.0218  0.2114  1174.2762  0.181176 -424.271798 -424.262212 -424.261268 -424.305951  36.456 -2015.533808 -2028.182507 -2040.037407 -1874.083239
93656    gdb_93657               CC1COC(C)(C)C1=O       2.42400    1.460270    1.179610   1.5131   78.27 -0.2372 -0.0219  0.2153  1170.1236  0.180300 -424.267359 -424.257546 -424.256602 -424.301720  36.483 -2012.748295 -2025.254550 -2037.109450 -1871.428248
93657    gdb_93658               CC1NCC(C)(O)C1=O       2.39574    1.510030    1.203130   2.2824   74.29 -0.2280 -0.0320  0.1959  1127.0225  0.169895 -440.308319 -440.298854 -440.297909 -440.342367  35.824 -1889.846892 -1901.682340 -1912.943616 -1754.707809
93658    gdb_93659               CC1OCC(C)(C)C1=O       2.34082    1.504540    1.223450   1.5685   78.00 -0.2376 -0.0234  0.2142  1148.4182  0.180628 -424.262944 -424.253206 -424.252262 -424.297193  36.280 -2009.977843 -2022.531160 -2034.386061 -1868.587515
93659    gdb_93660               CC1OCC(C)(O)C1=O       2.42399    1.529540    1.223590   0.9606   71.10 -0.2512 -0.0375  0.2137  1101.3299  0.157038 -460.189117 -460.179756 -460.178811 -460.223000  34.939 -1827.317503 -1838.329659 -1848.997939 -1698.812445
93660    gdb_93661               CC1(CCN(C1=O)C)C       2.42534    1.478400    1.169100   3.3992   83.20 -0.2332  0.0379  0.2711  1185.1600  0.194150 -404.412292 -404.402465 -404.401521 -404.446454  36.549 -2091.424119 -2104.810141 -2117.258037 -1943.241633
93661    gdb_93662               CN1CCC(C)(O)C1=O       2.47425    1.501140    1.179750   3.5153   76.05 -0.2462  0.0274  0.2736  1136.0394  0.170751 -440.341121 -440.331705 -440.330761 -440.374896  35.111 -1910.430443 -1922.296638 -1933.558542 -1775.120050
93662    gdb_93663                CC1(C)CCC(O)C1O       2.10969    1.564070    1.241070   2.3147   80.04 -0.2478  0.0477  0.2955  1157.5197  0.205438 -425.443722 -425.434042 -425.433098 -425.477812  38.206 -2123.075045 -2137.441864 -2150.482756 -1968.213981
93663    gdb_93664                CC1(C)OCC(O)C1O       2.25951    1.575070    1.248200   1.6394   73.54 -0.2437  0.0509  0.2946  1111.4254  0.181059 -461.370627 -461.360838 -461.359894 -461.404851  37.064 -1940.874042 -1953.394729 -1965.249629 -1799.212003
93664    gdb_93665                CC1(O)CCC(O)C1O       2.51670    1.393530    1.202470   1.2827   73.49 -0.2547  0.0629  0.3177  1140.1072  0.181428 -461.375766 -461.366002 -461.365058 -461.410246  37.432 -1944.098811 -1956.635185 -1968.490085 -1802.597414
93665    gdb_93666                CC1C(O)CCC1(C)C       2.06338    1.548490    1.216260   1.4300   87.63 -0.2581  0.0693  0.3275  1209.0201  0.228404 -389.515677 -389.505424 -389.504479 -389.549822  40.128 -2304.560688 -2320.345677 -2334.571933 -2136.619199
93666    gdb_93667                CC1C(O)CCC1(C)O       2.40326    1.360810    1.172830   1.8906   80.47 -0.2500  0.0675  0.3175  1198.5095  0.204726 -425.443854 -425.433788 -425.432844 -425.477997  39.101 -2123.157876 -2137.282476 -2150.323368 -1968.330071
93667    gdb_93668                CC1C(O)COC1(C)C       2.15705    1.545200    1.218780   0.9834   80.53 -0.2482  0.0534  0.3016  1169.0657  0.203974 -425.441022 -425.430801 -425.429857 -425.475466  38.875 -2121.380771 -2135.408107 -2148.448999 -1966.741845
93668    gdb_93669                CC1CCC(C)(C)C1C       2.10717    1.461470    1.146680   0.1247   94.43 -0.2840  0.0706  0.3546  1284.7404  0.252216 -353.586729 -353.576399 -353.575455 -353.620846  41.213 -2485.479690 -2502.994094 -2518.406970 -2304.405693
93669    gdb_93670                CC1CCC(C)(C)C1O       2.38710    1.318570    1.169590   1.3490   88.01 -0.2590  0.0666  0.3256  1259.8965  0.228383 -389.516668 -389.506379 -389.505435 -389.551287  40.080 -2305.182549 -2320.944948 -2335.171832 -2137.538500
93670    gdb_93671                CC1CCC(C)(O)C1C       2.34994    1.324320    1.151500   1.3522   87.58 -0.2555  0.0678  0.3233  1260.8242  0.228120 -389.516976 -389.506602 -389.505658 -389.551718  40.308 -2305.375822 -2321.084882 -2335.311767 -2137.808956
93671    gdb_93672                CC1CCC(C)(O)C1O       2.44673    1.369710    1.179840   1.8943   80.80 -0.2509  0.0629  0.3137  1199.8490  0.204253 -425.440969 -425.430733 -425.429789 -425.475424  39.257 -2121.347513 -2135.365436 -2148.406328 -1966.715490
93672    gdb_93673                CC1COC(C)(C)C1C       2.38404    1.350570    1.161430   1.5209   87.93 -0.2349  0.0737  0.3087  1258.1137  0.228089 -389.514428 -389.504236 -389.503292 -389.548724  39.755 -2303.776929 -2319.600196 -2333.827080 -2135.930194
93673    gdb_93674                CC1COC(C)(C)C1O       2.46594    1.369880    1.188280   2.5236   81.33 -0.2370  0.0623  0.2993  1206.1896  0.204095 -425.443410 -425.433299 -425.432355 -425.477812  38.739 -2122.879262 -2136.975624 -2150.016516 -1968.213981
93674    gdb_93675                CC1OCC(C)(C)C1C       2.06861    1.527570    1.215040   1.4659   87.18 -0.2415  0.0681  0.3096  1220.2962  0.228296 -389.509786 -389.499658 -389.498714 -389.544025  39.593 -2300.864032 -2316.727460 -2330.954344 -2132.981530
93675    gdb_93676                CC1OCC(C)(C)C1O       2.45967    1.426220    1.185060   1.6562   81.15 -0.2391  0.0654  0.3045  1191.1239  0.204274 -425.440626 -425.430529 -425.429585 -425.474862  38.604 -2121.132277 -2135.237424 -2148.278317 -1966.362830
93676    gdb_93677                CC1OCC(C)(O)C1C       2.17432    1.588350    1.234790   1.9046   81.03 -0.2369  0.0584  0.2953  1162.4915  0.204100 -425.443208 -425.433091 -425.432146 -425.477382  38.750 -2122.752505 -2136.845103 -2149.885367 -1967.944153
93677    gdb_93678                CC1OCC(C)(O)C1O       2.19670    1.602330    1.266200   1.9374   73.32 -0.2432  0.0541  0.2973  1110.6712  0.181304 -461.370477 -461.360815 -461.359871 -461.404630  36.870 -1940.779915 -1953.380296 -1965.235196 -1799.073323
93678    gdb_93679               CC1(C)CCC(O)C=C1       3.06564    1.099620    1.018180   1.7091   87.55 -0.2423  0.0155  0.2578  1313.9100  0.205943 -388.314182 -388.304779 -388.303834 -388.347577  37.435 -2178.463382 -2193.004648 -2206.044913 -2023.422223
93679    gdb_93680               CC1(C)OCC(O)C=C1       2.85934    1.254910    1.206370   2.0111   80.40 -0.2409  0.0092  0.2501  1172.9461  0.181920 -424.237091 -424.227939 -424.226995 -424.270364  35.881 -1993.754853 -2006.675891 -2018.530791 -1851.752076
93680    gdb_93681               CC1(O)CCC(O)C=C1       2.91091    1.190690    1.117500   2.0969   80.24 -0.2520 -0.0012  0.2508  1210.0002  0.182076 -424.241874 -424.232537 -424.231592 -424.275370  36.485 -1996.756228 -2009.561177 -2021.415449 -1854.893386
93681    gdb_93682               CC1CCC(C)(C)C=C1       3.01903    1.100250    1.017610   0.2226   95.26 -0.2361  0.0289  0.2650  1369.4321  0.229374 -352.389801 -352.380129 -352.379185 -352.423421  38.643 -2362.248218 -2378.398417 -2392.625301 -2194.233311
93682    gdb_93683               CC1CCC(C)(O)C=C1       3.12009    1.123570    1.029230   1.2250   88.22 -0.2439  0.0141  0.2580  1314.6768  0.205310 -388.318839 -388.309219 -388.308274 -388.352568  37.776 -2181.385691 -2195.790788 -2208.831052 -2026.554121
93683    gdb_93684               CC1COC(C)(C)C=C1       3.13890    1.147120    1.063140   1.0425   88.41 -0.2419  0.0222  0.2641  1299.6365  0.204898 -388.312569 -388.303000 -388.302055 -388.346217  37.473 -2177.451210 -2191.888309 -2204.928574 -2022.568811
93684    gdb_93685               CC1OCC(C)(C)C=C1       3.09014    1.171790    1.091600   1.0386   88.41 -0.2426  0.0217  0.2643  1277.5854  0.205065 -388.311517 -388.302023 -388.301079 -388.345045  37.254 -2176.791070 -2191.275233 -2204.316125 -2021.833370
93685    gdb_93686               CC1OCC(C)(O)C=C1       3.24240    1.188230    1.095410   1.8706   81.02 -0.2412  0.0106  0.2518  1228.3993  0.181624 -424.240888 -424.231703 -424.230758 -424.274207  35.923 -1996.137504 -2009.037834 -2020.892107 -1854.163593
93686    gdb_93687                CC1(CCC(CC1)O)C       2.96384    1.078970    0.993610   1.3874   88.19 -0.2579  0.0736  0.3315  1358.0214  0.229635 -389.522747 -389.513084 -389.512140 -389.556163  38.935 -2308.997177 -2325.152396 -2339.379280 -2140.598234
93687    gdb_93688                CC1(C)CCC(O)CO1       3.04913    1.128730    1.041670   0.2736   81.45 -0.2395  0.0709  0.3104  1286.4444  0.205459 -425.444415 -425.434914 -425.433970 -425.477775  37.649 -2123.509909 -2137.989051 -2151.029943 -1968.190764
93688    gdb_93689                CC1(OCC(CO1)O)C       3.15226    1.182400    1.095380   1.1908   74.40 -0.2485  0.0637  0.3121  1214.4468  0.181251 -461.369951 -461.360578 -461.359634 -461.403319  36.316 -1940.449846 -1953.231577 -1965.086477 -1798.250659
93689    gdb_93690                CC1(O)CCC(O)CC1       2.68481    1.217340    1.161160   2.2118   80.59 -0.2538  0.0470  0.3009  1219.2460  0.205790 -425.452594 -425.443040 -425.442095 -425.486001  37.967 -2128.642305 -2143.088190 -2156.128454 -1973.352653
93690    gdb_93691                CC1CCC(CC1)(C)C       2.92233    1.072260    0.988230   0.0646   95.53 -0.2823  0.0764  0.3588  1418.8991  0.253052 -353.597915 -353.587988 -353.587043 -353.631557  40.151 -2492.499006 -2510.266296 -2525.678544 -2311.126942
93691    gdb_93692                CC1CCC(C)(C)CO1       3.01389    1.129570    1.043340   1.1502   88.88 -0.2407  0.0787  0.3194  1337.1887  0.228993 -389.521089 -389.511348 -389.510403 -389.554645  38.683 -2307.956767 -2324.063040 -2338.289297 -2139.645675
93692    gdb_93693                CC1CCC(C)(C)OC1       3.00491    1.122100    1.036000   1.1887   88.76 -0.2390  0.0797  0.3187  1345.6479  0.228825 -389.520939 -389.511136 -389.510192 -389.554583  38.910 -2307.862640 -2323.930008 -2338.156892 -2139.606770
93693    gdb_93694                CC1CCC(C)(O)CC1       3.04168    1.099950    1.002620   1.2889   88.70 -0.2584  0.0657  0.3241  1361.4682  0.229225 -389.529674 -389.519920 -389.518976 -389.563204  39.129 -2313.343931 -2329.442047 -2343.668931 -2145.016525
93694    gdb_93695                CC1CCC(C)(O)CO1       3.15378    1.161870    1.059440   1.8329   81.74 -0.2434  0.0765  0.3199  1277.2217  0.205683 -425.452494 -425.443133 -425.442188 -425.485734  37.257 -2128.579554 -2143.146548 -2156.186812 -1973.185108
93695    gdb_93696                CC1COC(C)(C)CO1       3.11325    1.176170    1.090660   0.0778   82.16 -0.2301  0.0879  0.3180  1268.5898  0.204816 -425.442399 -425.432828 -425.431884 -425.475893  37.383 -2122.244851 -2136.680068 -2149.720960 -1967.009792
93696    gdb_93697                CC1COC(OC1)(C)C       3.10970    1.173210    1.087710   1.5330   81.66 -0.2511  0.0796  0.3307  1273.2608  0.204708 -425.447933 -425.438317 -425.437373 -425.481514  37.493 -2125.717485 -2140.124465 -2153.165357 -1970.537020
93697    gdb_93698                CC1OCC(CO1)(C)C       3.12983    1.181980    1.097050   1.4788   81.79 -0.2518  0.0786  0.3304  1262.0302  0.205153 -425.449103 -425.439614 -425.438670 -425.482497  37.034 -2126.451671 -2140.938344 -2153.979236 -1971.153861
93698    gdb_93699                CC1OCC(C)(O)CO1       3.28741    1.207060    1.105870   1.9182   74.72 -0.2444  0.0814  0.3258  1209.4340  0.181484 -461.379872 -461.370608 -461.369664 -461.413141  35.886 -1946.675363 -1959.525492 -1971.380392 -1804.414052
93699    gdb_93700               CC1(CC(O)CN1)C#N       2.99023    1.226250    1.129910   4.9550   74.97 -0.2459  0.0362  0.2822  1152.4333  0.160128 -419.221757 -419.212824 -419.211880 -419.255372  33.971 -1823.600140 -1834.880869 -1845.549777 -1694.822743
93700    gdb_93701               CC1(CC(O)CO1)C#C       3.05674    1.230420    1.135680   1.8443   77.31 -0.2491  0.0423  0.2914  1158.7350  0.157150 -422.995268 -422.985986 -422.985042 -423.029213  35.302 -1842.351364 -1853.413720 -1864.082628 -1714.141235
93701    gdb_93702               CC1(CC(O)CO1)C#N       3.05996    1.240340    1.143060   4.6679   72.03 -0.2732  0.0237  0.2969  1130.3840  0.146930 -439.103097 -439.094180 -439.093236 -439.136777  33.234 -1761.410860 -1771.813077 -1781.888989 -1639.411816
93702    gdb_93703               CC1(CCC(O)C1)C#C       2.74975    1.222490    1.098100   1.3069   83.70 -0.2559  0.0588  0.3147  1217.1782  0.181622 -387.073634 -387.064192 -387.063247 -387.108007  36.688 -2027.859967 -2040.599655 -2052.453927 -1886.803474
93703    gdb_93704               CC1(CCC(O)C1)C#N       2.88663    1.218990    1.112050   4.5254   78.48 -0.2815  0.0444  0.3258  1180.3399  0.171584 -403.183618 -403.174587 -403.173643 -403.217387  34.515 -1948.271745 -1960.380159 -1971.642063 -1813.213611
93704    gdb_93705               CC1CC(C)(CO1)C#C       2.57784    1.223990    1.110990   1.4588   84.31 -0.2409  0.0536  0.2945  1246.1625  0.180740 -387.072100 -387.062372 -387.061428 -387.106642  36.669 -2026.897368 -2039.457588 -2051.312488 -1885.946924
93705    gdb_93706               CC1CC(C)(CO1)C#N       2.61391    1.219220    1.115380   3.8139   79.11 -0.2579  0.0344  0.2923  1223.0821  0.170468 -403.180379 -403.170950 -403.170006 -403.215211  34.587 -1946.239244 -1958.097909 -1969.359813 -1811.848151
93706    gdb_93707               CC1CC(N)(CO1)C#N       2.69091    1.222310    1.122810   3.1606   75.66 -0.2585  0.0224  0.2809  1194.1176  0.159735 -419.223506 -419.214280 -419.213336 -419.257836  34.080 -1824.697653 -1835.794522 -1846.463430 -1696.368925
93707    gdb_93708               CC1CC(O)(CO1)C#C       3.38580    1.130800    1.087680   2.4559   77.69 -0.2437  0.0321  0.2758  1203.5192  0.157161 -422.996449 -422.987085 -422.986141 -423.030469  35.387 -1843.092452 -1854.103352 -1864.772260 -1714.929386
93708    gdb_93709               CC1CC(O)(CO1)C#N       3.43070    1.119560    1.078610   2.3827   72.59 -0.2660  0.0144  0.2804  1186.9979  0.146895 -439.102998 -439.094005 -439.093061 -439.137122  33.263 -1761.348737 -1771.703263 -1781.779175 -1639.628306
93709    gdb_93710               CC1CCC(C)(C1)C#C       2.41450    1.199960    1.098610   0.5234   90.93 -0.2553  0.0595  0.3148  1300.1517  0.204882 -351.149132 -351.139159 -351.138215 -351.184526  38.192 -2211.568874 -2225.753088 -2238.793980 -2058.038130
93710    gdb_93711               CC1CCC(C)(C1)C#N       2.45334    1.188630    1.090410   3.9382   85.74 -0.3056  0.0419  0.3475  1283.5942  0.194710 -367.258890 -367.249316 -367.248372 -367.293532  36.080 -2131.838836 -2145.384245 -2157.832141 -1984.213578
93711    gdb_93712               CC1CCC(C)(N1)C#N       2.52985    1.193670    1.115400   4.7899   82.51 -0.2474  0.0363  0.2837  1251.9251  0.183266 -383.299296 -383.289899 -383.288955 -383.333733  35.471 -2008.589793 -2021.357091 -2033.211991 -1867.213270
93712    gdb_93713               CC1CCC(C)(O1)C#C       2.47865    1.242590    1.153680   1.2960   84.34 -0.2526  0.0446  0.2972  1236.1065  0.180706 -387.076613 -387.066921 -387.065977 -387.111346  36.707 -2029.729316 -2042.312127 -2054.167027 -1888.898726
93713    gdb_93714               CC1CCC(C)(O1)C#N       2.50549    1.243530    1.160150   4.0165   79.14 -0.2774  0.0264  0.3038  1210.9110  0.170344 -403.184864 -403.175485 -403.174541 -403.219523  34.711 -1949.053622 -1960.943662 -1972.205566 -1814.553970
93714    gdb_93715               CC1CCC(N)(C1)C#N       2.92997    1.068480    1.024850   4.7201   82.64 -0.2574  0.0331  0.2905  1300.1248  0.183705 -383.299595 -383.290253 -383.289309 -383.334011  35.631 -2008.777418 -2021.579229 -2033.434129 -1867.387718
93715    gdb_93716               CC1CCC(O)(C1)C#C       3.16971    1.058560    1.015640   1.1141   84.75 -0.2583  0.0409  0.2992  1305.7417  0.181323 -387.075313 -387.065783 -387.064839 -387.109671  36.890 -2028.913555 -2041.598021 -2053.452921 -1887.847649
93716    gdb_93717               CC1CCC(O)(C1)C#N       3.15004    1.063750    1.020180   3.6087   79.38 -0.2952  0.0220  0.3172  1278.4348  0.171047 -403.182909 -403.173740 -403.172796 -403.217111  34.802 -1947.826842 -1959.848659 -1971.110563 -1813.040418
93717    gdb_93718               CC1CNC(C)(C1)C#N       2.53214    1.220040    1.118340   3.1338   82.67 -0.2377  0.0368  0.2745  1242.9983  0.183150 -383.300082 -383.290562 -383.289618 -383.334510  35.651 -2009.083015 -2021.773130 -2033.628030 -1867.700845
93718    gdb_93719               CC1COC(C)(C1)C#C       2.55546    1.226890    1.108990   1.6184   84.26 -0.2475  0.0461  0.2936  1251.2586  0.180599 -387.072233 -387.062498 -387.061554 -387.106793  36.740 -2026.980827 -2039.536654 -2051.391554 -1886.041678
93719    gdb_93720               CC1COC(C)(C1)C#N       2.58824    1.226530    1.114130   4.1615   79.06 -0.2713  0.0288  0.3001  1226.7762  0.170322 -403.180379 -403.170999 -403.170055 -403.214596  34.733 -1946.239244 -1958.128657 -1969.390561 -1811.462233
93720    gdb_93721               CC1COC(C)(O1)C#C       2.60613    1.313350    1.198960   1.2040   77.11 -0.2565  0.0411  0.2976  1165.2028  0.156438 -423.002113 -422.992565 -422.991620 -423.038604  35.141 -1846.646663 -1857.542102 -1868.210382 -1720.034172
93721    gdb_93722               CC1COC(C)(O1)C#N       2.61221    1.311000    1.203410   3.7756   72.21 -0.2849  0.0238  0.3087  1144.4616  0.146065 -439.108864 -439.099686 -439.098742 -439.143131  33.258 -1765.029705 -1775.268142 -1785.344054 -1643.399008
93722    gdb_93723               CC1OCC(C)(O1)C#C       2.94730    1.174210    1.127580   0.7032   77.80 -0.2582  0.0335  0.2917  1206.1806  0.156643 -423.002760 -422.993376 -422.992431 -423.037070  35.094 -1847.052661 -1858.051011 -1868.719292 -1719.071573
93723    gdb_93724               CC1OCC(C)(O1)C#N       2.92490    1.185810    1.136370   3.1934   72.62 -0.2838  0.0139  0.2977  1178.5631  0.146313 -439.109225 -439.100168 -439.099224 -439.143386  33.078 -1765.256236 -1775.570601 -1785.646513 -1643.559023
93724    gdb_93725               CN1CCC(N)(C1)C#N       2.40842    1.405540    1.150420   2.4372   79.00 -0.2236  0.0299  0.2535  1157.2997  0.172656 -399.331705 -399.322578 -399.321634 -399.365749  34.441 -1880.322561 -1892.370106 -1903.632010 -1745.076801
93725    gdb_93726               CN1CCC(O)(C1)C#N       2.46678    1.385090    1.138790   2.7695   75.41 -0.2262  0.0148  0.2410  1146.0408  0.159411 -419.210086 -419.201004 -419.200060 -419.244324  33.913 -1816.276482 -1827.463713 -1838.132621 -1687.890023
93726    gdb_93727               NC1(CCC(O)C1)C#N       2.79366    1.223440    1.106670   2.5846   75.16 -0.2646  0.0289  0.2935  1171.4178  0.160500 -419.226733 -419.217768 -419.216824 -419.260559  34.132 -1826.722625 -1837.983274 -1848.652182 -1698.077632
93727    gdb_93728               OC1CCC(O)(C1)C#C       3.18921    1.064610    1.021240   2.4094   77.36 -0.2606  0.0384  0.2990  1250.5385  0.157686 -422.998049 -422.988762 -422.987817 -423.032194  35.726 -1844.096466 -1855.155685 -1865.823965 -1716.011839
93728    gdb_93729               OC1CCC(O)(C1)C#N       3.18046    1.070410    1.027040   4.1649   72.08 -0.2753  0.0193  0.2946  1222.2431  0.147364 -439.105239 -439.096308 -439.095363 -439.139233  33.647 -1762.754985 -1773.148416 -1783.223701 -1640.952978
93729    gdb_93730               CC1(CC(O)CO1)C=O       2.51486    1.250150    1.092690   1.9143   71.67 -0.2408 -0.0267  0.2140  1193.8887  0.156979 -460.175394 -460.165912 -460.164967 -460.210316  34.440 -1818.706197 -1829.642424 -1840.310705 -1690.853121
93730    gdb_93731               CC1(CCC(O)C1)C=O       3.05184    1.145560    1.057830   3.8483   78.61 -0.2446 -0.0133  0.2313  1226.8648  0.181640 -424.254195 -424.244815 -424.243871 -424.288485  35.440 -2004.487767 -2017.265732 -2029.120633 -1863.123167
93731    gdb_93732               CC1CC(C)(CO1)C=O       3.08551    1.087460    1.048720   2.5058   78.66 -0.2436 -0.0210  0.2226  1274.8269  0.180938 -424.250866 -424.241224 -424.240280 -424.285819  35.392 -2002.398789 -2015.012348 -2026.867248 -1861.450228
93732    gdb_93733               CC1CC(O)(CO1)C=O       3.31522    1.157330    1.073430   1.4255   72.51 -0.2583 -0.0410  0.2173  1186.7572  0.157921 -460.181580 -460.172626 -460.171682 -460.215464  33.531 -1822.587968 -1833.855519 -1844.524427 -1694.083537
93733    gdb_93734               CC1CCC(C)(C1)C=O       2.40387    1.171620    1.091850   2.4112   85.74 -0.2482 -0.0174  0.2307  1303.0392  0.205015 -388.330057 -388.320295 -388.319351 -388.364890  36.801 -2188.425087 -2202.741078 -2215.781970 -2034.286287
93734    gdb_93735               CC1CCC(C)(O1)C=O       2.73601    1.266750    1.110200   2.0366   78.61 -0.2364 -0.0244  0.2120  1211.1336  0.180591 -424.257673 -424.248031 -424.247087 -424.292728  35.593 -2006.670243 -2019.283801 -2031.138701 -1865.785687
93735    gdb_93736               CC1CCC(O)(C1)C=O       2.41227    1.208020    1.106920   2.9081   78.39 -0.2516 -0.0227  0.2289  1246.9077  0.180993 -424.255237 -424.245636 -424.244692 -424.289882  35.930 -2005.141631 -2017.780917 -2029.635817 -1863.999797
93736    gdb_93737               CC1COC(C)(C1)C=O       2.47983    1.248370    1.085380   2.0885   78.80 -0.2370 -0.0237  0.2133  1248.5856  0.180621 -424.254219 -424.244536 -424.243591 -424.289146  35.571 -2004.502827 -2017.090657 -2028.944930 -1863.537950
93737    gdb_93738               CC1COC(C)(O1)C=O       3.21604    1.189680    1.116560   3.5128   72.11 -0.2378 -0.0288  0.2089  1180.3911  0.156396 -460.181288 -460.171833 -460.170889 -460.215966  34.177 -1822.404735 -1833.357905 -1844.026813 -1694.398547
93738    gdb_93739               CC1OCC(C)(O1)C=O       2.94313    1.258650    1.120250   2.3404   71.62 -0.2462 -0.0323  0.2139  1171.5931  0.156425 -460.182267 -460.172796 -460.171852 -460.217302  34.053 -1823.019067 -1833.962196 -1844.631104 -1695.236899
93739    gdb_93740               OC1CCC(O)(C1)C=O       2.87335    1.272420    1.144740   3.7707   71.13 -0.2485 -0.0244  0.2241  1133.6783  0.158411 -460.185355 -460.176432 -460.175488 -460.219381  33.766 -1824.956814 -1836.243819 -1846.912727 -1696.541490
93740    gdb_93741               CC1=C(C)CC(O)CC1       2.56879    1.223070    0.867930   1.4187   89.39 -0.2216  0.0331  0.2547  1393.9700  0.205445 -388.322038 -388.312115 -388.311171 -388.356415  37.690 -2183.393093 -2197.608054 -2210.648946 -2028.968148
93741    gdb_93742               CC1CC(C)=C(C)CO1       2.62703    1.262180    0.893200   1.2703   89.91 -0.2238  0.0315  0.2554  1385.0635  0.204651 -388.318470 -388.308455 -388.307511 -388.353016  37.499 -2181.154141 -2195.311371 -2208.352263 -2026.835245
93742    gdb_93743               CC1CCC(C)=C(C)C1       2.53335    1.216880    0.864690   0.0637   96.75 -0.2166  0.0378  0.2544  1453.3875  0.228888 -352.397373 -352.387187 -352.386243 -352.431962  38.906 -2366.999716 -2382.827376 -2397.054260 -2199.592865
93743    gdb_93744              CC1=C(C#C)C(O)CC1       1.99152    1.638090    0.993040   2.2546   88.16 -0.2256 -0.0182  0.2074  1225.5407  0.157652 -385.884058 -385.874535 -385.873591 -385.918290  35.481 -1909.241941 -1920.153695 -1930.822603 -1781.467931
93744    gdb_93745              CC1=C(C#N)C(O)CC1       2.01333    1.645180    1.002440   3.7052   81.67 -0.2575 -0.0399  0.2176  1196.2623  0.147499 -401.991223 -401.982091 -401.981147 -402.025302  33.196 -1827.884771 -1838.152701 -1848.228613 -1706.392126
93745    gdb_93746                CC1CCC(C)=C1C#C       1.87887    1.726750    0.946880   0.8237   95.53 -0.2150 -0.0096  0.2054  1288.8141  0.181172 -349.960333 -349.950618 -349.949674 -349.994527  36.672 -2093.438422 -2106.007428 -2117.862328 -1952.525629
93746    gdb_93747                CC1CCC(C)=C1C#N       1.87888    1.743830    0.952070   4.4903   88.84 -0.2477 -0.0321  0.2156  1262.0281  0.171071 -366.067584 -366.058245 -366.057301 -366.101622  34.455 -2012.135219 -2024.050987 -2035.312891 -1877.501908
93747    gdb_93748                CC1OCC(C)=C1C#C       1.97094    1.703160    0.974700   1.4432   88.44 -0.2230 -0.0193  0.2037  1233.8112  0.156867 -385.880860 -385.871261 -385.870317 -385.915264  35.191 -1907.235167 -1918.099230 -1928.768138 -1779.569088
93748    gdb_93749                CC1OCC(C)=C1C#N       1.97661    1.714220    0.978860   3.3978   82.01 -0.2503 -0.0429  0.2074  1207.8807  0.146646 -401.986311 -401.977057 -401.976112 -402.020636  33.031 -1824.802447 -1834.993821 -1845.069105 -1703.464169
93749    gdb_93750              CC1=C(C=O)C(O)CC1       2.12363    1.610900    0.961220   4.2285   81.68 -0.2491 -0.0609  0.1882  1224.2551  0.158700 -423.064710 -423.055717 -423.054773 -423.098417  33.385 -1885.926844 -1897.170550 -1907.839458 -1757.567368
93750    gdb_93751              CC1=C(C=O)C(O)CN1       2.19189    1.621080    0.978670   5.5863   80.33 -0.2126 -0.0356  0.1770  1188.8011  0.147681 -439.119943 -439.110929 -439.109985 -439.153908  32.968 -1771.981877 -1782.323225 -1792.399137 -1650.161672
93751    gdb_93752                CC1CCC(C)=C1C=O       1.95103    1.613520    0.990570   3.6944   88.48 -0.2411 -0.0492  0.1919  1262.5264  0.181787 -387.136409 -387.126880 -387.125936 -387.170663  35.180 -2067.251844 -2079.936939 -2091.791839 -1926.120678
93752    gdb_93753                CC1CCC(N)=C1C=O       1.99081    1.617940    0.999630   5.2978   86.20 -0.2115 -0.0292  0.1823  1228.0895  0.171187 -403.193868 -403.184568 -403.183624 -403.227660  35.028 -1954.703713 -1966.643326 -1977.905230 -1819.660011
93753    gdb_93754                CC1CNC(C)=C1C=O       2.06012    1.613290    0.955010   5.4388   87.47 -0.2032 -0.0255  0.1777  1253.1023  0.170810 -403.191129 -403.181671 -403.180727 -403.225390  34.726 -1952.984966 -1964.825433 -1976.087337 -1818.235565
93754    gdb_93755                CC1OCC(C)=C1C=O       2.01650    1.651220    0.976790   3.6249   82.01 -0.2421 -0.0598  0.1824  1225.8036  0.157302 -423.057049 -423.047597 -423.046653 -423.091618  33.779 -1881.119497 -1892.075177 -1902.744085 -1753.300934
93755    gdb_93756                CC1OCC(N)=C1C=O       2.06138    1.655940    0.984760   5.3192   79.62 -0.2218 -0.0387  0.1831  1191.3250  0.146602 -439.112963 -439.103662 -439.102717 -439.147430  33.731 -1767.601864 -1777.763117 -1787.838402 -1646.096669
93756    gdb_93757              NC1=C(C=O)C(O)CC1       2.18753    1.616320    0.968670   6.0513   79.41 -0.2210 -0.0397  0.1813  1187.5295  0.148157 -439.123467 -439.114677 -439.113733 -439.156756  33.250 -1774.193219 -1784.675129 -1794.751041 -1651.948818
93757    gdb_93758              CC1=CC(=O)C(O)CC1       2.45830    1.418420    1.040570   3.0634   80.50 -0.2310 -0.0492  0.1818  1197.0807  0.159496 -423.071093 -423.062306 -423.061362 -423.104608  33.185 -1889.932234 -1901.305207 -1911.974115 -1761.452276
93758    gdb_93759              CC1=CC(=O)C(O)CN1       3.08370    1.299710    0.945270   5.5590   77.84 -0.2210 -0.0350  0.1859  1220.2962  0.148501 -439.133092 -439.124552 -439.123607 -439.166127  32.496 -1780.232993 -1790.871780 -1800.947065 -1657.829205
93759    gdb_93760                CC1CCC(C)=CC1=O       2.85835    1.254960    0.908690   3.8901   87.61 -0.2309 -0.0407  0.1902  1326.9854  0.182600 -387.149368 -387.140220 -387.139276 -387.183076  34.707 -2075.383734 -2088.307909 -2100.162809 -1933.909947
93760    gdb_93761                CC1CCC(N)=CC1=O       2.87726    1.280140    0.919260   5.4791   85.77 -0.2151 -0.0173  0.1978  1280.8087  0.172191 -403.207612 -403.198716 -403.197772 -403.240880  34.521 -1963.328196 -1975.521324 -1986.783228 -1827.955680
93761    gdb_93762                CC1CNC(C)=CC1=O       2.94430    1.286820    0.927890   5.2855   85.00 -0.2121 -0.0224  0.1897  1285.2143  0.171556 -403.203938 -403.194803 -403.193859 -403.237599  34.400 -1961.022728 -1973.065881 -1984.327785 -1825.896823
93762    gdb_93763                CC1NCC(C)=CC1=O       2.90502    1.292610    0.928400   4.1218   84.62 -0.2222 -0.0422  0.1800  1287.9532  0.171017 -403.185527 -403.176477 -403.175533 -403.219148  34.113 -1949.469660 -1961.566151 -1972.828055 -1814.318654
93763    gdb_93764                CC1NCC(N)=CC1=O       2.91836    1.320080    0.940210   5.5201   82.61 -0.2125 -0.0191  0.1934  1241.8718  0.160646 -419.242902 -419.234135 -419.233191 -419.276047  33.872 -1836.868818 -1848.253713 -1858.922621 -1707.796491
93764    gdb_93765                CC1OCC(C)=CC1=O       2.91110    1.318630    0.942410   3.6490   80.94 -0.2288 -0.0495  0.1793  1259.2818  0.158172 -423.064951 -423.055950 -423.055006 -423.098658  33.372 -1886.078073 -1897.316760 -1907.985668 -1757.718597
93765    gdb_93766                CC1OCC(N)=CC1=O       2.92523    1.347790    0.955730   5.3007   78.99 -0.2166 -0.0254  0.1913  1212.6036  0.147761 -439.122592 -439.113870 -439.112926 -439.155798  33.180 -1773.644148 -1784.168729 -1794.244641 -1651.347664
93766    gdb_93767              CC1=CC(=O)N(CC1)C       2.98904    1.289690    0.931650   4.2798   84.61 -0.2283 -0.0237  0.2046  1284.6821  0.171641 -403.207958 -403.198830 -403.197885 -403.241727  33.721 -1963.545314 -1975.592860 -1986.854136 -1828.487180
93767    gdb_93768                CN1CCC(=CC1=O)N       3.02938    1.311200    0.942320   5.3679   82.36 -0.2109 -0.0032  0.2077  1239.4685  0.161087 -419.263184 -419.254304 -419.253360 -419.296520  33.531 -1849.595955 -1860.909942 -1871.578850 -1720.643483
93768    gdb_93769              NC1=CC(=O)C(O)CC1       3.00258    1.295690    0.936070   6.3671   78.66 -0.2261 -0.0287  0.1975  1215.0443  0.149141 -439.137730 -439.129414 -439.128470 -439.170324  32.644 -1783.143380 -1793.922729 -1803.998641 -1660.462860
93769    gdb_93770               CC1=CC(O)C(O)CC1       2.87491    1.218710    0.956480   3.0480   81.12 -0.2478  0.0071  0.2549  1285.1490  0.183134 -424.250009 -424.240930 -424.239986 -424.283318  35.500 -2001.861014 -2014.827860 -2026.682760 -1859.880828
93770    gdb_93771                 CC1C=C(C)CCC1O       2.74817    1.209830    0.945580   1.5838   88.60 -0.2295  0.0324  0.2618  1339.2588  0.205981 -388.319437 -388.309777 -388.308832 -388.353286  37.345 -2181.760942 -2196.140938 -2209.181203 -2027.004672
93771    gdb_93772                 CC1CCC(C)=CC1C       2.66878    1.200100    0.935190   0.2420   95.80 -0.2261  0.0355  0.2616  1399.0892  0.229545 -352.392983 -352.383159 -352.382215 -352.426890  38.483 -2364.244952 -2380.299769 -2394.526653 -2196.410139
93772    gdb_93773                 CC1CCC(C)=CC1O       2.77668    1.210470    0.948960   2.0162   88.57 -0.2393  0.0176  0.2570  1343.7401  0.205908 -388.321305 -388.311616 -388.310672 -388.355223  37.380 -2182.933129 -2197.294927 -2210.335819 -2028.220157
93773    gdb_93774                 CC1COC(C)=NC1C       2.33562    1.465360    1.109790   1.6253   83.53 -0.2374  0.0306  0.2679  1221.1846  0.194145 -404.384455 -404.374906 -404.373962 -404.418394  36.043 -2073.956151 -2087.516620 -2099.964516 -1925.633731
93774    gdb_93775                 CC1N=C(C)OCC1O       2.41904    1.486370    1.118820   1.4178   76.64 -0.2405  0.0213  0.2617  1172.1576  0.170256 -440.311136 -440.301606 -440.300662 -440.346067  34.976 -1891.614585 -1903.409245 -1914.671149 -1757.029593
93775    gdb_93776                 CC1N=C(N)OCC1O       2.46214    1.501280    1.138080   1.2452   73.30 -0.2286  0.0449  0.2735  1132.3318  0.160213 -456.368644 -456.359674 -456.358730 -456.402094  34.250 -1779.097202 -1790.354086 -1801.022994 -1649.960242
93776    gdb_93777                 CC1OCC(C)=CC1C       2.76354    1.258970    0.982770   1.1141   89.02 -0.2337  0.0281  0.2618  1322.0029  0.205250 -388.314636 -388.304977 -388.304033 -388.348474  37.082 -2178.748271 -2193.128895 -2206.169787 -2023.985099
93777    gdb_93778                 CC1OCC(C)=CC1O       2.88472    1.266610    0.994040   2.0973   81.64 -0.2390  0.0135  0.2525  1270.2750  0.181867 -424.242096 -424.232699 -424.231755 -424.275831  35.738 -1996.895535 -2009.662833 -2021.517733 -1855.182668
93778    gdb_93779                CC1=CC=CC(O)CC1       3.15931    1.128030    0.870160   1.6483   90.44 -0.2104 -0.0271  0.1833  1362.1562  0.183380 -387.109040 -387.100017 -387.099073 -387.143085  34.779 -2050.077551 -2063.080165 -2074.935065 -1908.815235
93779    gdb_93780                CC1CCC(C)=CC=C1       3.09096    1.130440    0.876670   0.7215   97.96 -0.2026 -0.0162  0.1864  1412.8154  0.206858 -351.183904 -351.174595 -351.173651 -351.218454  35.977 -2233.388617 -2247.989497 -2261.030389 -2079.328255
93780    gdb_93781                CC1OCC(C)=CC=C1       3.08644    1.228280    0.921860   1.1018   90.72 -0.2106 -0.0241  0.1865  1325.2323  0.182314 -387.103046 -387.093982 -387.093038 -387.136904  34.675 -2046.316262 -2059.293148 -2071.148048 -1904.936601
93781    gdb_93782               CC1CC(=O)C(C)CO1       2.34845    1.397430    1.071340   1.8593   79.13 -0.2374 -0.0147  0.2227  1221.4869  0.182365 -424.264096 -424.254965 -424.254021 -424.297789  34.633 -2010.700733 -2023.634949 -2035.489849 -1868.961510
93782    gdb_93783               CC1CC(=O)C(O)CO1       2.96161    1.277040    0.972880   2.9724   71.86 -0.2574 -0.0295  0.2279  1225.3198  0.158450 -460.186638 -460.177779 -460.176835 -460.220458  33.251 -1825.761908 -1837.089073 -1847.757981 -1697.217317
93783    gdb_93784               CC1CCC(C)C(=N)O1       2.29106    1.448350    1.070620   3.1082   83.78 -0.2518  0.0259  0.2777  1237.8074  0.195202 -404.385010 -404.375785 -404.374841 -404.418922  35.304 -2074.304418 -2088.068200 -2100.516096 -1925.965056
93784    gdb_93785               CC1CCC(C)C(=O)C1       2.26389    1.335420    1.024460   2.9221   85.58 -0.2304 -0.0079  0.2226  1294.7776  0.206386 -388.342251 -388.332832 -388.331888 -388.376239  36.194 -2196.076932 -2210.608158 -2223.649050 -2041.407886
93785    gdb_93786               CC1CCC(C)C(=O)N1       2.35379    1.387400    1.022950   3.7919   83.00 -0.2328  0.0344  0.2672  1264.1626  0.195872 -404.413221 -404.403999 -404.403055 -404.447156  35.370 -2092.007074 -2105.772739 -2118.220635 -1943.682145
93786    gdb_93787               CC1CCC(C)C(=O)O1       2.38465    1.426680    1.038930   4.2910   78.93 -0.2535  0.0163  0.2698  1233.7284  0.182866 -424.286532 -424.277398 -424.276454 -424.320616  34.450 -2024.779525 -2037.711858 -2049.566758 -1883.285658
93787    gdb_93788               CC1CCC(N)C(=O)O1       2.41876    1.454650    1.054960   3.9058   75.60 -0.2439  0.0120  0.2559  1197.7961  0.172223 -440.329704 -440.320777 -440.319833 -440.363569  33.789 -1903.266172 -1915.439220 -1926.701124 -1768.012255
93788    gdb_93789               CC1CCC(O)C(=N)O1       2.85116    1.315880    0.974240   3.5977   76.56 -0.2576  0.0246  0.2822  1238.6303  0.171828 -440.314451 -440.305583 -440.304639 -440.348105  33.821 -1893.694778 -1905.904848 -1917.166752 -1758.308456
93789    gdb_93790               CC1CCC(O)C(=O)C1       2.27302    1.383760    1.064020   1.6701   78.80 -0.2315 -0.0181  0.2134  1226.8272  0.183020 -424.267032 -424.257952 -424.257008 -424.300685  34.848 -2012.543100 -2025.509318 -2037.364218 -1870.778777
93790    gdb_93791               CC1CCC(O)C(=O)N1       2.85608    1.284410    0.949900   4.5825   75.52 -0.2548  0.0261  0.2809  1256.1084  0.172275 -440.340117 -440.331165 -440.330221 -440.373942  34.006 -1909.800424 -1921.957783 -1933.219687 -1774.521406
93791    gdb_93792               CC1CCC(O)C(=O)O1       2.86830    1.322690    0.978370   4.0715   71.61 -0.2699  0.0069  0.2767  1218.3853  0.159650 -460.214959 -460.206215 -460.205271 -460.248548  32.880 -1843.533591 -1854.932919 -1865.601827 -1714.844045
93792    gdb_93793                 CC1CCC(O)CC1=O       2.36901    1.464560    1.111540   2.6073   78.20 -0.2355 -0.0101  0.2254  1180.2212  0.182861 -424.270897 -424.261824 -424.260879 -424.304481  34.834 -2014.968422 -2027.939033 -2039.793306 -1873.160801
93793    gdb_93794               CC1CCN(C)C(=O)C1       2.84199    1.248760    0.909480   3.6900   83.87 -0.2313  0.0348  0.2661  1335.9378  0.195487 -404.407918 -404.398551 -404.397607 -404.441970  35.094 -2088.679394 -2102.354070 -2114.801966 -1940.427883
93794    gdb_93795               CC1CCN(C)C(=O)N1       2.87980    1.311980    0.941730   4.0313   80.87 -0.2248  0.0595  0.2844  1284.9543  0.184250 -420.469179 -420.459825 -420.458881 -420.503345  34.702 -1978.517052 -1991.310705 -2003.165605 -1836.714450
93795    gdb_93796               CC1CCN(C)C(=O)O1       2.88146    1.359820    0.967820   4.9346   76.99 -0.2381  0.0563  0.2944  1246.3394  0.171644 -440.345148 -440.336008 -440.335064 -440.379209  33.458 -1912.957421 -1924.996809 -1936.258713 -1777.826496
93796    gdb_93797                 CC1CCN(C)CC1=O       2.83554    1.259880    0.927590   2.9632   83.49 -0.2175 -0.0126  0.2048  1320.9028  0.194450 -404.375571 -404.366305 -404.365361 -404.409374  35.192 -2068.381361 -2082.119415 -2094.567311 -1919.973600
93797    gdb_93798               CC1CNC(C)C(=N)O1       2.34397    1.466170    1.075930   2.9353   80.41 -0.2261  0.0233  0.2493  1211.4834  0.183853 -420.422376 -420.413229 -420.412285 -420.456269  34.787 -1949.147748 -1962.071296 -1973.926196 -1807.173837
93798    gdb_93799               CC1CNC(C)C(=O)N1       2.40918    1.407080    1.032480   3.7258   79.45 -0.2132  0.0323  0.2455  1235.0215  0.184531 -420.450917 -420.441779 -420.440835 -420.484743  34.896 -1967.057482 -1979.986678 -1991.841578 -1825.041528
93799    gdb_93800               CC1CNC(C)C(=O)O1       2.44644    1.443390    1.046760   3.8558   75.42 -0.2250  0.0139  0.2389  1206.0681  0.171605 -440.324101 -440.315081 -440.314137 -440.357976  33.913 -1899.750240 -1911.864928 -1923.126832 -1764.502597
93800    gdb_93801               CC1COC(C)C(=N)O1       2.44321    1.472040    1.062590   2.8729   77.00 -0.2498  0.0217  0.2716  1196.8366  0.170901 -440.302612 -440.293552 -440.292607 -440.336621  34.006 -1886.265699 -1898.355287 -1909.616564 -1751.102143
93801    gdb_93802               CC1COC(C)C(=O)C1       2.39409    1.365840    1.023980   2.7669   78.66 -0.2300 -0.0180  0.2120  1249.3181  0.182023 -424.259257 -424.249994 -424.249050 -424.293205  34.938 -2007.664217 -2020.515602 -2032.370502 -1866.085009
93802    gdb_93803               CC1COC(C)C(=O)N1       2.43845    1.469120    1.110000   3.3983   76.08 -0.2337  0.0280  0.2618  1172.0488  0.171512 -440.332793 -440.323805 -440.322860 -440.366521  33.983 -1905.204548 -1917.339317 -1928.600593 -1769.864662
93803    gdb_93804               CC1COC(C)C(=O)O1       2.53968    1.455340    1.046030   3.4775   72.14 -0.2518  0.0089  0.2606  1185.3320  0.158643 -460.204881 -460.195972 -460.195028 -460.238653  33.099 -1837.209555 -1848.505345 -1859.174253 -1708.634843
93804    gdb_93805                 CC1NCC(O)CC1=O       2.40924    1.484860    1.122540   3.8341   75.14 -0.2344 -0.0186  0.2158  1151.7060  0.171788 -440.310059 -440.301316 -440.300372 -440.343441  33.747 -1890.938758 -1903.227267 -1914.489171 -1755.381754
93805    gdb_93806               CC1OCC(C)C(=N)O1       2.38105    1.513390    1.120210   2.0798   76.86 -0.2604  0.0180  0.2784  1167.3062  0.171169 -440.312562 -440.303610 -440.302665 -440.346196  33.695 -1892.509413 -1904.666773 -1915.928049 -1757.110541
93806    gdb_93807               CC1OCC(C)C(=O)O1       2.44169    1.500570    1.101710   3.4076   72.05 -0.2623  0.0079  0.2702  1156.8484  0.158903 -460.213491 -460.204645 -460.203701 -460.247258  32.800 -1842.612408 -1853.947730 -1864.616638 -1714.034558
93807    gdb_93808               CC1OCC(N)C(=O)O1       2.90897    1.373470    1.002290   2.6790   68.31 -0.2519  0.0072  0.2590  1182.2928  0.148000 -476.257101 -476.248220 -476.247275 -476.290801  32.547 -1721.373904 -1731.798083 -1741.873368 -1599.131385
93808    gdb_93809               CC1OCC(O)C(=N)O1       2.98368    1.370890    1.010600   2.6556   69.72 -0.2660  0.0152  0.2812  1170.8605  0.147633 -476.238398 -476.229815 -476.228871 -476.271677  32.291 -1709.637603 -1720.248780 -1730.324692 -1587.130903
93809    gdb_93810               CC1OCC(O)C(=O)O1       2.99385    1.380030    1.011740   3.1773   64.89 -0.2796 -0.0027  0.2768  1152.3405  0.135381 -496.138185 -496.129717 -496.128773 -496.171457  31.377 -1659.023982 -1668.818770 -1678.301686 -1543.250454
93810    gdb_93811                 CC1OCC(O)CC1=O       2.40972    1.513540    1.138260   2.8194   71.58 -0.2389 -0.0277  0.2112  1127.1802  0.158698 -460.187368 -460.178588 -460.177643 -460.220968  33.232 -1826.219990 -1837.596728 -1848.265009 -1697.537347
93811    gdb_93812               CN1CCC(O)C(=O)C1       2.93681    1.274340    0.944240   3.2121   76.28 -0.2269 -0.0279  0.1990  1255.8304  0.171327 -440.303072 -440.294359 -440.293415 -440.336239  33.434 -1886.554353 -1898.861687 -1910.123591 -1750.862434
93812    gdb_93813                 CN1CCC(O)CC1=O       2.88892    1.254590    0.912600   2.5943   76.59 -0.2358  0.0295  0.2653  1277.2461  0.171988 -440.332029 -440.322924 -440.321980 -440.365857  33.892 -1904.725131 -1916.786481 -1928.048385 -1769.447996
93813    gdb_93814               CN1CCN(C(=O)C1)C       2.93741    1.297790    0.940950   3.6707   81.32 -0.2217  0.0337  0.2553  1284.1889  0.183832 -420.438995 -420.429821 -420.428877 -420.472795  34.032 -1959.576320 -1972.482925 -1984.337825 -1817.544050
93814    gdb_93815               OC1CCC(O)C(=O)C1       2.30278    1.394220    1.071340   0.3084   71.69 -0.2367 -0.0243  0.2124  1170.5691  0.159412 -460.191124 -460.182293 -460.181349 -460.224582  33.678 -1828.576914 -1839.921649 -1850.590557 -1699.805164
93815    gdb_93816                 CC1=CC(O)CCC1O       2.32349    1.342090    0.989140   0.5028   81.01 -0.2447  0.0066  0.2513  1264.6262  0.182624 -424.244435 -424.235078 -424.234134 -424.278113  36.068 -1998.363279 -2011.155677 -2023.010577 -1856.614643
93816    gdb_93817               CC1CCC(C)C(C)=C1       2.19836    1.339280    0.989360   0.2421   95.81 -0.2262  0.0323  0.2585  1364.9204  0.229639 -352.393164 -352.383308 -352.382364 -352.427294  38.424 -2364.358531 -2380.393268 -2394.620152 -2196.663653
93817    gdb_93818               CC1CCC(O)C(C)=C1       2.28102    1.344400    0.992370   1.5064   88.61 -0.2380  0.0196  0.2576  1315.3812  0.206094 -388.320460 -388.310852 -388.309908 -388.354354  37.243 -2182.402883 -2196.815510 -2209.856402 -2027.674852
93818    gdb_93819                 CC1CCC(O)C=C1C       2.35893    1.322180    0.996970   2.0722   88.27 -0.2382  0.0165  0.2547  1304.8413  0.206265 -388.318025 -388.308482 -388.307538 -388.351886  37.177 -2180.874899 -2195.328314 -2208.369206 -2026.126160
93819    gdb_93820               CC1COC(C)C(C)=C1       2.33740    1.393330    1.061550   1.1108   89.05 -0.2339  0.0262  0.2601  1275.1920  0.205487 -388.314170 -388.304571 -388.303627 -388.348087  36.917 -2178.455852 -2192.874126 -2205.915018 -2023.742253
93820    gdb_93821               CC1OCC(C)C(C)=C1       2.25150    1.406960    1.057380   1.2334   89.05 -0.2336  0.0260  0.2595  1280.6500  0.205284 -388.315335 -388.305653 -388.304709 -388.349358  37.011 -2179.186900 -2193.553091 -2206.593983 -2024.539817
93821    gdb_93822               CC1OCC(O)C(C)=C1       2.34044    1.416700    1.057610   1.7482   81.75 -0.2400  0.0149  0.2549  1233.7327  0.182056 -424.241947 -424.232635 -424.231691 -424.275656  35.559 -1996.802036 -2009.622673 -2021.477573 -1855.072854
93822    gdb_93823                 CC1OCC(O)C=C1C       2.39434    1.406590    1.063930   2.2490   81.40 -0.2386  0.0129  0.2515  1223.1403  0.182215 -424.239634 -424.230375 -424.229430 -424.273314  35.521 -1995.350608 -2008.204503 -2020.058775 -1853.603228
93823    gdb_93824                CC1CC(C)C(C)CO1       2.29870    1.327050    1.018500   1.1823   88.89 -0.2417  0.0800  0.3217  1331.1472  0.229465 -389.518831 -389.509067 -389.508122 -389.552639  38.247 -2306.539851 -2322.631692 -2336.857949 -2138.386892
93824    gdb_93825                CC1CC(C)C(O)CO1       2.38161    1.359740    1.047190   1.8140   81.74 -0.2460  0.0753  0.3213  1266.2242  0.206259 -425.448410 -425.439054 -425.438110 -425.481844  36.720 -2126.016807 -2140.586939 -2153.627831 -1970.744098
93825    gdb_93826                CC1CC(O)C(C)CO1       2.37477    1.333420    1.031510   1.7549   81.79 -0.2477  0.0754  0.3231  1273.2206  0.205920 -425.444936 -425.435396 -425.434452 -425.478563  37.073 -2123.836841 -2138.291511 -2151.332403 -1968.685241
93826    gdb_93827                CC1CC(O)C(O)CO1       2.46644    1.361530    1.055090   1.8539   74.26 -0.2533  0.0702  0.3235  1212.0020  0.183337 -461.375923 -461.367066 -461.366122 -461.408957  34.955 -1944.197330 -1957.302855 -1969.157755 -1801.788555
93827    gdb_93828                  CC1CC(O)CCC1O       2.28933    1.314310    0.996600   1.9912   81.13 -0.2588  0.0610  0.3198  1289.3047  0.206466 -425.449255 -425.439742 -425.438798 -425.482787  37.406 -2126.547052 -2141.018665 -2154.059557 -1971.335839
93828    gdb_93829                  CC1CC(O)COC1C       2.29771    1.338230    1.011490   0.2715   81.22 -0.2393  0.0724  0.3117  1283.5480  0.206121 -425.439655 -425.430145 -425.429201 -425.473209  37.165 -2120.522966 -2134.996461 -2148.037353 -1965.325558
93829    gdb_93830                CC1CCC(C)C(C)C1       2.19359    1.283200    0.975070   0.1463   95.42 -0.2830  0.0766  0.3595  1403.8861  0.253502 -353.595858 -353.585868 -353.584924 -353.629780  39.787 -2491.208220 -2508.935977 -2524.348853 -2310.011859
93830    gdb_93831                CC1CCC(C)C(C)O1       2.18908    1.412270    1.047830   1.0581   88.93 -0.2400  0.0802  0.3201  1309.2679  0.229240 -389.522906 -389.513110 -389.512166 -389.556731  38.409 -2309.096951 -2325.168711 -2339.395595 -2140.954659
93831    gdb_93832                CC1CCC(C)C(O)C1       2.26362    1.289220    0.986760   1.3925   88.24 -0.2575  0.0739  0.3314  1346.2185  0.229944 -389.522535 -389.512745 -389.511800 -389.556307  38.649 -2308.864145 -2324.939670 -2339.165927 -2140.688595
93832    gdb_93833                CC1CCC(O)C(C)C1       2.26666    1.300050    0.988370   1.6276   88.34 -0.2561  0.0611  0.3172  1348.1217  0.229848 -389.524567 -389.514759 -389.513815 -389.558353  38.671 -2310.139243 -2326.203473 -2340.430357 -2141.972479
93833    gdb_93834                CC1CCC(O)C(C)O1       2.24989    1.446690    1.076250   1.8230   81.82 -0.2440  0.0759  0.3199  1246.8652  0.205950 -425.452197 -425.442773 -425.441828 -425.485693  36.941 -2128.393184 -2142.920645 -2155.960909 -1973.159380
93834    gdb_93835                CC1CCC(O)C(O)C1       2.35243    1.301700    0.996670   2.5534   80.85 -0.2497  0.0532  0.3029  1292.8242  0.206860 -425.452672 -425.443393 -425.442449 -425.485977  36.952 -2128.691251 -2143.309700 -2156.350592 -1973.337592
93835    gdb_93836                  CC1CCC(O)CC1C       2.21666    1.296440    0.982150   1.4569   88.17 -0.2572  0.0738  0.3309  1345.2194  0.230249 -389.520616 -389.510951 -389.510007 -389.554223  38.475 -2307.659955 -2323.813919 -2338.040803 -2139.380866
93836    gdb_93837                  CC1CCC(O)CC1O       2.38445    1.438640    1.173500   3.0780   80.81 -0.2450  0.0552  0.3002  1182.5583  0.207471 -425.454118 -425.445074 -425.444130 -425.487043  36.460 -2129.598629 -2144.364543 -2157.405435 -1974.006517
93837    gdb_93838                CC1COC(C)C(C)C1       2.27475    1.324130    1.004430   1.2402   88.45 -0.2387  0.0772  0.3159  1341.0938  0.229544 -389.516128 -389.506338 -389.505393 -389.549931  38.391 -2304.843695 -2320.919220 -2335.145477 -2136.687598
93838    gdb_93839                CC1COC(C)C(C)O1       2.26323    1.454120    1.075950   0.3079   82.02 -0.2294  0.0860  0.3154  1251.0294  0.205242 -425.441552 -425.431960 -425.431016 -425.475251  37.015 -2121.713351 -2136.135390 -2149.176282 -1966.606931
93839    gdb_93840                CC1COC(C)C(O)C1       2.31784    1.338930    1.019240   0.3059   81.29 -0.2388  0.0691  0.3079  1283.4923  0.206017 -425.441213 -425.431643 -425.430699 -425.474878  37.210 -2121.500625 -2135.936470 -2148.977362 -1966.372870
93840    gdb_93841                CC1OCC(C)C(C)O1       2.29850    1.456620    1.088700   1.4813   81.97 -0.2524  0.0841  0.3365  1242.5618  0.205344 -425.451066 -425.441507 -425.440563 -425.484778  36.752 -2127.683471 -2142.126218 -2155.167110 -1972.585209
93841    gdb_93842                CC1OCC(O)C(C)O1       2.38133    1.484670    1.108800   1.8157   74.90 -0.2466  0.0832  0.3298  1185.6692  0.182053 -461.379718 -461.370525 -461.369581 -461.413066  35.337 -1946.578726 -1959.473409 -1971.328309 -1804.366989
93842    gdb_93843                  CC1OCC(O)CC1O       2.33895    1.573800    1.258930   2.3872   73.96 -0.2454  0.0670  0.3124  1101.9421  0.183468 -461.373359 -461.364542 -461.363598 -461.406210  34.771 -1942.588396 -1955.719022 -1967.573922 -1800.064787
93843    gdb_93844                OC1CCC(O)C(O)C1       2.37318    1.327100    1.014400   3.6111   73.98 -0.2545  0.0565  0.3110  1229.5731  0.183322 -461.377279 -461.368167 -461.367223 -461.410457  35.882 -1945.048232 -1957.993742 -1969.848642 -1802.729818
93844    gdb_93845                CC1(C)C(O)CCC1O       2.14704    1.560020    1.159260   2.6162   80.56 -0.2561  0.0668  0.3230  1176.4397  0.204705 -425.440864 -425.430619 -425.429675 -425.475150  39.201 -2121.281624 -2135.293900 -2148.334792 -1966.543553
93845    gdb_93846                CC1(O)C(O)CCC1O       2.19347    1.576140    1.172330   2.7031   73.46 -0.2524  0.0640  0.3164  1132.3834  0.180958 -461.368931 -461.358891 -461.357947 -461.403181  38.094 -1939.809787 -1952.172969 -1964.027869 -1798.164063
93846    gdb_93847                CC1CCC(C)C1(C)C       2.09359    1.493140    1.120680   0.1101   94.55 -0.2847  0.0714  0.3562  1290.5653  0.251797 -353.589735 -353.579141 -353.578197 -353.624208  41.501 -2487.365982 -2504.714724 -2520.127600 -2306.515379
93847    gdb_93848                CC1CCC(C)C1(C)O       2.13861    1.514900    1.133980   1.2403   87.55 -0.2531  0.0659  0.3191  1243.8475  0.228298 -389.519296 -389.508960 -389.508016 -389.553562  40.320 -2306.831643 -2322.564549 -2336.791433 -2138.966083
93848    gdb_93849                CC1CCC(O)C1(C)C       2.12105    1.526960    1.140480   1.3608   87.48 -0.2580  0.0698  0.3277  1232.5207  0.228335 -389.515761 -389.505383 -389.504439 -389.550025  40.319 -2304.613399 -2320.319949 -2334.546833 -2136.746584
93849    gdb_93850                CC1CCC(O)C1(C)O       2.16692    1.534080    1.149360   1.8459   80.06 -0.2459  0.0624  0.3083  1189.6193  0.204960 -425.445989 -425.435973 -425.435029 -425.479973  38.974 -2124.497608 -2138.653583 -2151.694476 -1969.570028
93850    gdb_93851                CC1COC(C)C1(C)C       2.13971    1.538430    1.156680   1.4857   87.85 -0.2373  0.0715  0.3088  1233.3829  0.227839 -389.514454 -389.504098 -389.503153 -389.548765  39.888 -2303.793244 -2319.513600 -2333.739856 -2135.955922
93851    gdb_93852                CC1COC(C)C1(C)O       1.73913    1.701040    1.438810   1.6006   80.64 -0.2425  0.0701  0.3127  1136.1407  0.204202 -425.440516 -425.430559 -425.429615 -425.474558  38.636 -2121.063251 -2135.256250 -2148.297142 -1966.172067
93852    gdb_93853                CC1OCC(O)C1(C)C       1.78063    1.631110    1.568750   1.6324   80.64 -0.2406  0.0676  0.3082  1112.4046  0.204424 -425.437909 -425.427887 -425.426943 -425.472027  38.543 -2119.427335 -2133.579546 -2146.620438 -1964.583842
93853    gdb_93854                CC1OCC(O)C1(C)O       2.21515    1.589160    1.188400   1.9869   73.88 -0.2433  0.0577  0.3011  1132.4961  0.180491 -461.366321 -461.356338 -461.355394 -461.400525  37.669 -1938.171988 -1950.570938 -1962.425838 -1796.497399
93854    gdb_93855                CC1CCC(C)C11CC1       1.84526    1.695560    1.273000   0.1843   91.47 -0.2592  0.0780  0.3373  1201.1740  0.229929 -352.366851 -352.357423 -352.356479 -352.401189  37.455 -2347.846886 -2364.150198 -2378.377082 -2180.282531
93855    gdb_93856                CC1CCC(C)C11CO1       1.90308    1.733350    1.211950   1.7121   84.19 -0.2503  0.0706  0.3209  1178.2298  0.205920 -388.294371 -388.285155 -388.284211 -388.328786  35.853 -2166.031801 -2180.690411 -2193.731303 -2011.630702
93856    gdb_93857                CC1CCC(O)C11CC1       1.92795    1.647880    1.399890   1.3997   84.72 -0.2564  0.0733  0.3297  1128.5008  0.206419 -388.293319 -388.284098 -388.283154 -388.326985  36.238 -2165.371662 -2180.027134 -2193.068026 -2010.500558
93857    gdb_93858                CC1CCC(O)C11CN1       1.94548    1.646190    1.418790   1.5509   80.83 -0.2439  0.0652  0.3090  1104.2454  0.195314 -404.336192 -404.327117 -404.326173 -404.369718  35.295 -2043.670684 -2057.528592 -2069.976488 -1895.089103
93858    gdb_93859                CC1CCC(O)C11CO1       1.96522    1.754720    1.218620   2.0367   77.41 -0.2473  0.0594  0.3068  1128.2948  0.182332 -424.218271 -424.209266 -424.208322 -424.252254  34.716 -1981.945133 -1994.958415 -2006.813315 -1840.387888
93859    gdb_93860                CC1COC(C)C11CC1       2.17795    1.704260    1.105760   1.4853   85.06 -0.2364  0.0800  0.3164  1193.4974  0.205925 -388.291034 -388.281782 -388.280838 -388.324836  35.965 -2163.937804 -2178.573824 -2191.614716 -2009.152041
93860    gdb_93861                CC1COC(C)C11CN1       2.18802    1.722530    1.110150   2.2511   81.51 -0.2382  0.0654  0.3036  1171.6320  0.194708 -404.332851 -404.323723 -404.322779 -404.366738  35.033 -2041.574176 -2055.398827 -2067.846723 -1893.219126
93861    gdb_93862                CC1COC(C)C11CO1       2.17579    1.738480    1.114930   1.5560   77.71 -0.2464  0.0745  0.3209  1155.1614  0.181901 -424.215715 -424.206659 -424.205715 -424.249790  34.335 -1980.341220 -1993.322499 -2005.177399 -1838.841706
93862    gdb_93863                CC1OCC(O)C11CC1       2.00208    1.696660    1.408640   1.6365   78.30 -0.2401  0.0713  0.3113  1081.5217  0.182135 -424.216266 -424.207247 -424.206302 -424.249741  34.734 -1980.686978 -1993.691474 -2005.545747 -1838.810958
93863    gdb_93864                CC1OCC(O)C11CN1       2.01574    1.702770    1.413760   2.2501   74.42 -0.2443  0.0634  0.3077  1059.9109  0.171021 -440.258080 -440.249224 -440.248280 -440.291474  33.788 -1858.321468 -1870.539068 -1881.800972 -1722.771994
93864    gdb_93865                CC1OCC(O)C11CO1       2.08609    1.791180    1.183590   1.5942   70.49 -0.2440  0.0531  0.2972  1091.3269  0.158157 -460.137887 -460.128980 -460.128035 -460.172270  33.296 -1795.170217 -1806.467262 -1817.135542 -1666.978914
93865    gdb_93866                OC1CCC(O)C11CC1       2.03856    1.632210    1.482810   2.8835   77.72 -0.2443  0.0621  0.3064  1065.1003  0.183468 -424.224091 -424.215383 -424.214439 -424.257240  34.452 -1985.597236 -1998.796888 -2010.651788 -1843.516648
93866    gdb_93867                OC1CCC(O)C11CN1       2.25234    1.703940    1.112920   1.3250   73.73 -0.2396  0.0633  0.3030  1116.3853  0.172117 -440.263829 -440.255039 -440.254095 -440.297455  33.866 -1861.929017 -1874.188033 -1885.449937 -1726.525125
93867    gdb_93868                OC1CCC(O)C11CO1       2.02629    1.803110    1.225120   2.7893   70.89 -0.2486  0.0549  0.3034  1076.7398  0.158693 -460.143011 -460.134274 -460.133330 -460.176503  33.495 -1798.385573 -1809.789294 -1820.458202 -1669.635159
93868    gdb_93869                 CC1CCC(C)C1C#C       2.04221    1.535150    1.103630   0.6213   90.44 -0.2562  0.0489  0.3051  1244.6944  0.205264 -351.149064 -351.139173 -351.138229 -351.183481  37.808 -2211.526204 -2225.761873 -2238.802765 -2057.382383
93869    gdb_93870                 CC1CCC(C)C1C#N       2.07951    1.542490    1.111060   3.9243   85.18 -0.3048  0.0313  0.3361  1218.0611  0.195088 -367.258738 -367.249199 -367.248255 -367.293033  35.684 -2131.743454 -2145.310826 -2157.758722 -1983.900451
93870    gdb_93871                 CC1CCC(O)C1C#C       2.08145    1.556750    1.120750   1.5264   82.98 -0.2523  0.0403  0.2925  1187.3534  0.182099 -387.075422 -387.065943 -387.064999 -387.109484  36.278 -2028.981953 -2041.698423 -2053.553323 -1887.730305
93871    gdb_93872                 CC1CCC(O)C1C#N       2.11823    1.558340    1.128200   3.5088   77.75 -0.2739  0.0238  0.2977  1162.7455  0.171680 -403.183727 -403.174506 -403.173562 -403.217868  34.326 -1948.340144 -1960.329331 -1971.591235 -1813.515443
93872    gdb_93873                 CC1CCN(C)C1C#N       1.95015    1.728320    1.009530   4.2977   83.38 -0.2280  0.0317  0.2597  1229.5827  0.183206 -383.290547 -383.281152 -383.280208 -383.325765  34.714 -2003.099717 -2015.868270 -2027.723170 -1862.213279
93873    gdb_93874                 CC1COC(C)C1C#C       2.07484    1.630200    1.110710   1.4512   83.91 -0.2412  0.0452  0.2864  1191.1139  0.181282 -387.071422 -387.061808 -387.060864 -387.105592  36.166 -2026.471917 -2039.103673 -2050.958573 -1885.288040
93874    gdb_93875                 CC1COC(C)C1C#N       2.18642    1.581400    1.135580   2.8417   77.83 -0.2670  0.0305  0.2975  1143.3339  0.171388 -403.176586 -403.167413 -403.166469 -403.210827  34.002 -1943.859102 -1955.878410 -1967.140314 -1809.097152
93875    gdb_93876                 CC1OCC(N)C1C#N       2.14224    1.647700    1.134160   3.6543   75.06 -0.2508  0.0262  0.2770  1131.9117  0.160087 -419.222811 -419.213617 -419.212672 -419.256902  33.711 -1824.261534 -1835.378484 -1846.046764 -1695.782832
93876    gdb_93877                 CC1OCC(O)C1C#C       2.40669    1.499390    1.206500   1.8963   76.64 -0.2497  0.0357  0.2854  1101.9412  0.158254 -422.997393 -422.988300 -422.987356 -423.030998  34.501 -1843.684820 -1854.865776 -1865.534684 -1715.261339
93877    gdb_93878                 CC1OCC(O)C1C#N       2.18633    1.694020    1.147700   4.2385   71.76 -0.2700  0.0259  0.2959  1091.6576  0.147893 -439.102830 -439.094109 -439.093164 -439.136685  32.423 -1761.243315 -1771.768524 -1781.843808 -1639.354085
93878    gdb_93879                 CN1CCC(N)C1C#N       2.01818    1.664280    1.044510   4.6857   79.85 -0.2259  0.0311  0.2570  1195.7725  0.172404 -399.333530 -399.324275 -399.323331 -399.367742  34.347 -1881.467765 -1893.434989 -1904.696893 -1746.327427
93879    gdb_93880                 CN1CCC(O)C1C#N       2.05657    1.663880    1.044260   4.1352   76.10 -0.2324  0.0215  0.2539  1173.3019  0.159646 -419.215025 -419.205921 -419.204977 -419.249214  33.513 -1819.375749 -1830.549175 -1841.218083 -1690.958542
93880    gdb_93881                 OC1CCC(O)C1C#C       2.10700    1.580490    1.135570   1.4859   75.51 -0.2531  0.0318  0.2849  1132.1991  0.158664 -423.000713 -422.991522 -422.990578 -423.034727  34.944 -1845.768150 -1856.887610 -1867.556518 -1717.601320
93881    gdb_93882                 OC1CCC(O)C1C#N       2.14819    1.573350    1.143320   2.6474   70.36 -0.2723  0.0161  0.2884  1109.3487  0.148169 -439.107740 -439.098799 -439.097855 -439.141774  33.048 -1764.324385 -1774.711541 -1784.787453 -1642.547478
93882    gdb_93883                 CC1CCC(C)C1C=O       1.85615    1.624690    1.012400   2.9220   85.24 -0.2407 -0.0188  0.2219  1278.3732  0.205426 -388.323196 -388.313351 -388.312407 -388.358072  36.612 -2184.119748 -2198.383655 -2211.424547 -2030.007930
93883    gdb_93884                 CC1CCC(C)N1C=O       1.98794    1.590580    1.078650   4.0397   83.07 -0.2355  0.0285  0.2640  1224.8522  0.194897 -404.402018 -404.392618 -404.391674 -404.436241  35.316 -2084.977091 -2098.631059 -2111.078955 -1936.832884
93884    gdb_93885                 CC1CCC(O)C1C=O       1.90428    1.655240    1.031250   4.1814   78.08 -0.2382 -0.0146  0.2236  1218.3472  0.181686 -424.247268 -424.237578 -424.236634 -424.282213  35.488 -2000.141012 -2012.724450 -2024.579350 -1859.187430
93885    gdb_93886                 CC1COC(C)C1C=O       1.90422    1.698600    1.030990   2.3827   78.71 -0.2422 -0.0241  0.2181  1220.6980  0.181290 -424.246716 -424.237052 -424.236107 -424.281661  35.058 -1999.794627 -2012.394380 -2024.248653 -1858.841045
93886    gdb_93887                 CC1OCC(O)C1C=O       1.89084    1.823230    1.046600   3.6966   71.78 -0.2387 -0.0163  0.2224  1158.7589  0.157829 -460.169258 -460.159962 -460.159017 -460.204098  33.712 -1814.855802 -1825.908745 -1836.577026 -1686.951270
93887    gdb_93888                 CN1CCC(O)C1C=O       2.07059    1.571780    1.051760   3.6576   75.98 -0.2345 -0.0272  0.2073  1190.7756  0.170419 -440.287139 -440.277903 -440.276959 -440.321488  33.963 -1876.556252 -1888.535399 -1899.797303 -1741.606049
93888    gdb_93889                 OC1CCC(O)C1C=O       2.20068    1.478800    1.104010   4.7975   71.58 -0.2326 -0.0087  0.2239  1152.4705  0.158534 -460.172295 -460.163052 -460.162107 -460.207086  33.984 -1816.761547 -1827.847748 -1838.516029 -1688.826267
93889    gdb_93890                CC1CCC(C)C2CC12       2.61484    1.363930    1.086480   0.2504   91.53 -0.2602  0.0785  0.3387  1264.4350  0.231150 -352.370209 -352.361152 -352.360207 -352.403383  36.606 -2349.954062 -2366.490179 -2380.716435 -2181.659285
93890    gdb_93891                CC1CCC(C)C2OC12       2.74623    1.393550    1.121320   1.6820   84.69 -0.2567  0.0826  0.3393  1209.0233  0.207085 -388.302332 -388.293469 -388.292525 -388.335430  34.966 -2171.027400 -2185.907521 -2198.948413 -2015.799871
93891    gdb_93892                CC1CCC(O)C2CC12       2.58527    1.424640    1.131510   1.3868   84.69 -0.2524  0.0721  0.3245  1193.0520  0.207648 -388.297054 -388.288313 -388.287369 -388.329957  35.252 -2167.715408 -2182.672085 -2195.712977 -2012.365515
93892    gdb_93893                CC1CCC(O)C2CN12       2.64137    1.475350    1.172910   2.0667   81.59 -0.2186  0.0685  0.2871  1148.5667  0.195713 -404.331924 -404.323330 -404.322385 -404.364688  34.444 -2040.992475 -2055.152216 -2067.599484 -1891.932732
93893    gdb_93894                CC1CCC(O)C2NC12       2.65514    1.446350    1.155050   2.7442   80.88 -0.2464  0.0632  0.3095  1159.1872  0.196983 -404.346545 -404.338167 -404.337223 -404.379173  33.855 -2050.167284 -2064.462567 -2076.910463 -1901.022200
93894    gdb_93895                CC1CCC(O)C2OC12       2.72493    1.446850    1.160410   2.4932   77.21 -0.2564  0.0771  0.3336  1140.6971  0.183982 -424.229278 -424.220883 -424.219939 -424.262000  33.336 -1988.852125 -2002.248187 -2014.103087 -1846.503591
93895    gdb_93896                CC1COC(C)C2CC12       2.70203    1.437300    1.144840   1.2479   85.07 -0.2436  0.0809  0.3245  1191.9490  0.207112 -388.294029 -388.285220 -388.284276 -388.327130  34.998 -2165.817193 -2180.731199 -2193.772092 -2010.591547
93896    gdb_93897                CC1COC(C)C2NC12       2.64788    1.497830    1.194070   2.4640   81.89 -0.2405  0.0692  0.3097  1149.9467  0.195755 -404.337011 -404.328362 -404.327418 -404.369914  34.111 -2044.184614 -2058.309841 -2070.757737 -1895.212094
93897    gdb_93898                CC1COC(C)C2OC12       2.67925    1.517590    1.215370   2.1629   78.13 -0.2533  0.0853  0.3386  1123.4990  0.182923 -424.221856 -424.213271 -424.212327 -424.254759  33.371 -1984.194753 -1997.471589 -2009.326489 -1841.959798
93898    gdb_93899                CC1OCC(C)N2CC12       2.82397    1.462420    1.167110   0.4752   81.92 -0.2154  0.0882  0.3036  1156.7666  0.195232 -404.327694 -404.319028 -404.318084 -404.360767  34.124 -2038.338112 -2052.452672 -2064.900568 -1889.472270
93899    gdb_93900                CC1OCC(O)C2CC12       2.83426    1.423240    1.134380   1.9944   77.76 -0.2403  0.0764  0.3167  1148.6198  0.183425 -424.220485 -424.211841 -424.210897 -424.253489  33.898 -1983.334438 -1996.574251 -2008.429151 -1841.162862
93900    gdb_93901                CC1OCC(O)C2NC12       2.70738    1.529740    1.216940   3.4186   74.47 -0.2379  0.0615  0.2993  1091.3697  0.172672 -440.265981 -440.257817 -440.256872 -440.298404  32.419 -1863.279416 -1875.931253 -1887.192529 -1727.120631
93901    gdb_93902                CC1OCC(O)C2OC12       2.74843    1.543580    1.232660   2.8754   70.77 -0.2486  0.0763  0.3249  1068.7423  0.159692 -460.148153 -460.139987 -460.139043 -460.180651  31.841 -1801.612224 -1813.374253 -1824.043161 -1672.238066
93902    gdb_93903                OC1CCC(O)C2CC12       2.62630    1.442030    1.142920   2.6437   77.66 -0.2559  0.0684  0.3244  1137.7014  0.184186 -424.220960 -424.212479 -424.211535 -424.253661  34.003 -1983.632505 -1996.974601 -2008.829501 -1841.270793
93903    gdb_93904                OC1CCC(O)C2NC12       2.68948    1.461950    1.168950   2.1196   73.30 -0.2534  0.0583  0.3118  1102.7416  0.173714 -440.272157 -440.264097 -440.263153 -440.304540  32.524 -1867.154912 -1879.872009 -1891.133913 -1730.971026
93904    gdb_93905                OC1CCC(O)C2OC12       2.78076    1.452910    1.166080   1.2564   69.74 -0.2637  0.0671  0.3307  1088.2407  0.160568 -460.153556 -460.145448 -460.144504 -460.186042  32.092 -1805.002656 -1816.801080 -1827.469988 -1675.620967
93905    gdb_93906                 CC1CC=CC(C)CO1       2.54521    1.330010    1.036320   0.8662   87.95 -0.2328  0.0226  0.2554  1279.2265  0.206354 -388.303538 -388.294212 -388.293268 -388.337377  36.024 -2171.784176 -2186.373760 -2199.414652 -2017.021631
93906    gdb_93907                 CC1CC=CC(O)CO1       2.60322    1.343730    1.035610   2.2484   80.54 -0.2450  0.0103  0.2553  1231.1658  0.183066 -424.228108 -424.219088 -424.218144 -424.261861  34.626 -1988.117939 -2001.121808 -2012.976708 -1846.416367
93907    gdb_93908                 CC1CCC(C)C=CC1       2.48541    1.238640    0.981490   0.2067   94.38 -0.2342  0.0260  0.2602  1362.8824  0.230545 -352.378647 -352.369080 -352.368136 -352.412776  37.503 -2355.248982 -2371.465070 -2385.691954 -2187.553477
93908    gdb_93909                 CC1CCC(C)N=CO1       2.66807    1.320560    1.062300   2.2332   83.60 -0.2375  0.0194  0.2570  1243.3163  0.194849 -404.366933 -404.357787 -404.356842 -404.400870  35.099 -2062.960938 -2076.774293 -2089.221562 -1914.637263
93909    gdb_93910                 CC1CCC(O)C=CC1       2.56211    1.236870    0.969220   1.7495   87.23 -0.2466  0.0099  0.2565  1322.3922  0.206916 -388.303893 -388.294413 -388.293469 -388.338293  36.409 -2172.006942 -2186.499890 -2199.540782 -2017.596430
93910    gdb_93911                 CC1CCC(O)CC=C1       2.50803    1.255010    0.991290   1.1668   87.03 -0.2386  0.0209  0.2595  1301.2528  0.207080 -388.304445 -388.295146 -388.294202 -388.338369  36.280 -2172.353327 -2186.959854 -2200.000746 -2017.644120
93911    gdb_93912                 CC1COC(C)C=CC1       2.66684    1.257920    0.966490   1.1314   88.37 -0.2373  0.0266  0.2640  1328.8299  0.206227 -388.299086 -388.289705 -388.288761 -388.333082  36.156 -2168.990506 -2183.545577 -2196.586469 -2014.326480
93912    gdb_93913                 CC1OCC(C)N=CO1       2.74594    1.414330    1.117870   1.5196   77.08 -0.2416  0.0177  0.2593  1165.9887  0.171211 -440.298774 -440.289976 -440.289032 -440.332204  33.296 -1883.857319 -1896.111315 -1907.373219 -1748.330435
93913    gdb_93914                 CC1OCC(O)CC=C1       2.71831    1.264560    0.970970   0.5322   80.96 -0.2413  0.0236  0.2649  1271.3874  0.182852 -424.223664 -424.214592 -424.213648 -424.257357  34.880 -1985.329289 -1998.300528 -2010.155428 -1843.590067
93914    gdb_93915                 OC1CCC(O)C=CC1       2.58693    1.252350    0.978700   2.4070   79.90 -0.2495  0.0048  0.2544  1260.9856  0.183524 -424.229207 -424.220056 -424.219111 -424.263150  35.142 -1988.807572 -2001.729237 -2013.583510 -1847.225226
93915    gdb_93916               CC(=O)C1CC(O)CO1       2.73248    1.377250    1.152440   3.2960   71.79 -0.2387 -0.0344  0.2043  1136.7225  0.158459 -460.186715 -460.177706 -460.176762 -460.221202  33.045 -1825.810227 -1837.043265 -1847.712173 -1697.684184
93916    gdb_93917               CC(=O)C1CCC(O)C1       2.91324    1.118580    0.957500   3.8113   78.67 -0.2380 -0.0050  0.2330  1313.6151  0.181891 -424.262422 -424.252853 -424.251909 -424.298271  35.164 -2009.650283 -2022.309650 -2034.164550 -1869.263970
93917    gdb_93918               CC(=O)N1CCC(O)C1       3.06161    1.132390    0.965530   3.4809   75.93 -0.2368  0.0299  0.2667  1280.4418  0.170852 -440.328691 -440.319180 -440.318236 -440.363620  34.387 -1902.630506 -1914.437088 -1925.698992 -1768.044258
93918    gdb_93919       CC1CC(C[NH2+]1)C([O-])=O       3.46059    1.101890    1.042350   6.0269   74.53 -0.2470  0.0301  0.2771  1233.2845  0.173300 -440.333911 -440.325458 -440.324514 -440.367348  32.206 -1905.906103 -1918.376589 -1929.638493 -1770.383612
93919    gdb_93920               CC1CC(CO1)C(C)=O       3.62947    0.987170    0.859940   1.9130   79.22 -0.2459 -0.0141  0.2318  1415.0459  0.181426 -424.261604 -424.251862 -424.250918 -424.297870  34.954 -2009.136981 -2021.687788 -2033.542688 -1869.012339
93920    gdb_93921               CC1CC(CO1)C(N)=O       3.80102    0.946840    0.882160   3.2747   75.88 -0.2450  0.0271  0.2721  1386.6108  0.171355 -440.333874 -440.324277 -440.323333 -440.370021  34.581 -1905.882885 -1917.635501 -1928.897405 -1772.060943
93921    gdb_93922               CC1CCC(C1)C(C)=O       3.32060    0.993550    0.854170   2.5338   86.10 -0.2388 -0.0053  0.2335  1460.5017  0.205384 -388.338989 -388.329050 -388.328106 -388.375072  36.543 -2194.029998 -2208.234919 -2221.275811 -2040.675583
93922    gdb_93923               CC1CCC(C1)C(N)=O       3.41491    0.976350    0.881100   3.2864   82.64 -0.2403  0.0370  0.2773  1418.7545  0.194998 -404.410858 -404.400863 -404.399919 -404.448016  36.282 -2090.524271 -2103.804871 -2116.252767 -1944.221802
93923    gdb_93924       CC1CCC([NH2+]1)C([O-])=O       3.09737    1.138140    0.916180   5.4521   74.59 -0.2444  0.0223  0.2667  1303.1724  0.172816 -440.338394 -440.329682 -440.328738 -440.372730  32.647 -1908.719226 -1921.027187 -1932.289091 -1773.760865
93924    gdb_93925               CC1CCC(O1)C(C)=O       3.28285    1.089130    0.939950   2.9951   79.25 -0.2299 -0.0091  0.2208  1345.0481  0.181184 -424.262309 -424.252585 -424.251641 -424.297759  35.143 -2009.579375 -2022.141477 -2033.996377 -1868.942685
93925    gdb_93926               CC1CCC(O1)C(N)=O       3.33525    1.147990    0.992570   2.9931   74.45 -0.2293  0.0338  0.2631  1253.1488  0.171521 -440.339421 -440.330211 -440.329267 -440.374238  34.340 -1909.363677 -1921.359139 -1932.621043 -1774.707149
93926    gdb_93927               CC1CCN(C1)C(C)=O       3.47282    1.026670    0.824830   3.9562   83.96 -0.2286  0.0393  0.2679  1446.1242  0.194572 -404.406227 -404.396529 -404.395585 -404.441097  35.566 -2087.618277 -2101.085247 -2113.533143 -1939.880068
93927    gdb_93928               CC1CCN(C1)C(N)=O       3.55357    1.033260    0.832500   3.9569   80.11 -0.2258  0.0643  0.2901  1408.0893  0.184375 -420.468644 -420.459285 -420.458340 -420.503126  34.919 -1978.181334 -1990.971850 -2002.826123 -1836.577026
93928    gdb_93929       CC1C[NH2+]C(C1)C([O-])=O       3.43588    1.097310    0.933620   5.3503   73.95 -0.2452  0.0190  0.2642  1289.8975  0.172979 -440.334365 -440.325697 -440.324753 -440.368662  32.518 -1906.190992 -1918.526564 -1929.788468 -1771.208158
93929    gdb_93930               CC1COC(C1)C(C)=O       3.03422    1.089380    1.015450   2.9377   78.74 -0.2303 -0.0128  0.2175  1314.3525  0.181240 -424.257382 -424.247637 -424.246693 -424.292866  35.066 -2006.487638 -2019.036563 -2030.891463 -1865.872284
93930    gdb_93931               CC1COC(C1)C(N)=O       3.02271    1.130190    0.966620   3.0047   74.71 -0.2303  0.0350  0.2653  1289.5795  0.171605 -440.336065 -440.326817 -440.325872 -440.370749  34.312 -1907.257757 -1919.229374 -1930.490650 -1772.517770
93931    gdb_93932               CC1COC(O1)C(C)=O       3.37314    1.161530    0.997890   1.8277   72.02 -0.2311 -0.0184  0.2127  1256.5186  0.157208 -460.184765 -460.175287 -460.174342 -460.219839  33.595 -1824.586584 -1835.525321 -1846.193601 -1696.828889
93932    gdb_93933               CC1COC(O1)C(N)=N       3.37807    1.095870    1.001660   3.6702   73.73 -0.2389  0.0258  0.2647  1268.0261  0.159736 -456.353885 -456.344825 -456.343881 -456.388542  33.560 -1769.835796 -1781.036204 -1791.705112 -1641.456240
93933    gdb_93934               CC1COC(O1)C(N)=O       3.20080    1.152660    1.007790   4.4428   68.41 -0.2344  0.0200  0.2544  1229.1309  0.147425 -476.257840 -476.248828 -476.247884 -476.292592  32.775 -1721.837633 -1732.179609 -1742.255521 -1600.255254
93934    gdb_93935               CC1OCC(O1)C(C)=O       3.55879    1.089590    0.952800   2.5404   72.23 -0.2418 -0.0192  0.2226  1295.3223  0.157142 -460.186997 -460.177483 -460.176539 -460.222435  33.523 -1825.987184 -1836.903331 -1847.572239 -1698.457903
93935    gdb_93936               CC1OCC(O1)C(N)=O       3.51307    1.172910    1.009360   2.9883   67.73 -0.2387  0.0278  0.2665  1202.9906  0.147422 -476.264094 -476.255097 -476.254153 -476.298594  32.820 -1725.762074 -1736.113463 -1746.189375 -1604.021563
93936    gdb_93937        C[NH+]1CCC(C1)C([O-])=O       3.07441    1.196890    1.067450   5.6936   75.47 -0.2479  0.0275  0.2754  1206.6967  0.172903 -440.328640 -440.320098 -440.319154 -440.362032  32.086 -1902.598503 -1915.013141 -1926.275045 -1767.047774
93937    gdb_93938               NC(=O)C1CC(O)CO1       2.85070    1.362250    1.158520   4.6522   68.43 -0.2360  0.0066  0.2425  1105.3637  0.148735 -476.260774 -476.252187 -476.251243 -476.294738  32.133 -1723.678744 -1734.287411 -1744.363323 -1601.601888
93938    gdb_93939               NC(=O)C1CCC(O)C1       3.27347    1.030670    0.927170   4.3567   75.48 -0.2410  0.0350  0.2760  1321.0960  0.171490 -440.334127 -440.324492 -440.323548 -440.370311  34.940 -1906.041645 -1917.770415 -1929.032319 -1772.242921
93939    gdb_93940               NC(=O)N1CCC(O)C1       2.65814    1.471330    1.199010   3.7903   71.43 -0.2379  0.0407  0.2786  1089.9322  0.161689 -456.390179 -456.381559 -456.380615 -456.423773  32.907 -1792.610608 -1804.087120 -1814.756028 -1663.564010
93940    gdb_93941       [NH3+]C1CCC(C1)C([O-])=O       2.84514    1.232090    1.042710  15.8888   77.22 -0.1519 -0.0360  0.1159  1205.0539  0.173209 -440.254716 -440.245869 -440.244925 -440.288747  33.097 -1856.210528 -1868.433775 -1879.695679 -1721.060777
93941    gdb_93942       [NH3+]C1COC(C1)C([O-])=O       3.69121    1.117950    1.096180  16.4317   70.23 -0.1602 -0.0254  0.1347  1155.8707  0.149390 -476.174324 -476.166213 -476.165268 -476.207561  30.793 -1669.430591 -1680.337953 -1690.413237 -1546.897536
93942    gdb_93943       OC1C[NH2+]C(C1)C([O-])=O       3.51045    1.116330    0.951680   4.5664   66.97 -0.2487  0.0174  0.2661  1221.1584  0.149574 -476.260934 -476.252633 -476.251689 -476.294548  31.148 -1723.779146 -1734.567280 -1744.643192 -1601.482662
93943    gdb_93944                CC1CC(CO1)C1CC1       4.12699    0.886800    0.779920   1.3953   86.07 -0.2434  0.0865  0.3299  1542.9529  0.206691 -388.290665 -388.281451 -388.280507 -388.326170  34.848 -2163.706253 -2178.366118 -2191.407010 -2009.989138
93944    gdb_93945                CC1CC(CO1)C1CO1       3.98586    0.977130    0.902380   1.8383   78.30 -0.2462  0.0854  0.3315  1371.3151  0.183135 -424.211839 -424.203006 -424.202062 -424.246391  32.915 -1977.908996 -1991.030209 -2002.885109 -1836.708803
93945    gdb_93946                CC1CC(CO1)N1CC1       3.80756    1.007580    0.882350   2.1166   83.21 -0.2364  0.0851  0.3216  1398.0812  0.194612 -404.326381 -404.317333 -404.316389 -404.361091  33.874 -2037.514193 -2051.389044 -2063.836940 -1889.675583
93946    gdb_93947                CC1CCC(C1)C1CC1       3.83567    0.876620    0.759740   0.1239   93.15 -0.2647  0.0858  0.3505  1608.5534  0.230455 -352.366946 -352.357493 -352.356549 -352.402266  36.523 -2347.906500 -2364.194123 -2378.421007 -2180.958358
93947    gdb_93948                CC1CCC(C1)C1CO1       3.83575    0.896900    0.774720   1.8251   85.98 -0.2598  0.0812  0.3410  1538.9422  0.206627 -388.290080 -388.280891 -388.279947 -388.325249  34.719 -2163.339160 -2178.014713 -2191.055605 -2009.411202
93948    gdb_93949                CC1CCC(O1)C1CC1       3.82630    0.983590    0.878300   1.4022   85.96 -0.2366  0.0826  0.3192  1433.3015  0.206498 -388.293372 -388.284192 -388.283248 -388.328155  34.961 -2165.404920 -2180.086120 -2193.127012 -2011.234743
93949    gdb_93950                CC1CCC(O1)C1CN1       3.36175    1.132020    1.030320   2.2986   81.24 -0.2362  0.0698  0.3061  1276.2245  0.195734 -404.334882 -404.325912 -404.324968 -404.369920  33.723 -2042.848647 -2056.772444 -2069.220340 -1895.215859
93950    gdb_93951                CC1CCC(O1)C1CO1       2.92118    1.240700    1.033820   1.3129   78.34 -0.2418  0.0853  0.3271  1246.3919  0.182907 -424.218396 -424.209600 -424.208656 -424.252494  33.002 -1982.023572 -1995.168003 -2007.022903 -1840.538490
93951    gdb_93952                CC1COC(C1)C1CC1       3.85218    0.985740    0.918270   1.4698   85.60 -0.2449  0.0850  0.3299  1406.0089  0.206885 -388.290589 -388.281465 -388.280521 -388.325572  34.694 -2163.658562 -2178.374903 -2191.415795 -2009.613888
93952    gdb_93953                CC1COC(C1)C1CN1       3.99870    0.935180    0.818250   1.8497   82.81 -0.2394  0.0786  0.3180  1472.4772  0.195441 -404.330093 -404.321039 -404.320095 -404.364790  33.891 -2039.843506 -2053.714593 -2066.162489 -1891.996738
93953    gdb_93954                CC1COC(C1)C1CO1       3.97438    0.945130    0.824730   1.5110   78.98 -0.2473  0.0808  0.3281  1444.2967  0.182590 -424.212176 -424.203181 -424.202237 -424.246861  33.198 -1978.120466 -1991.140023 -2002.994923 -1837.003732
93954    gdb_93955                CC1COC(O1)C1CC1       4.08253    1.062450    0.998710   1.0917   78.34 -0.2477  0.0872  0.3349  1293.0496  0.182695 -424.219423 -424.210482 -424.209538 -424.254060  33.192 -1982.668024 -1995.721466 -2007.576366 -1841.521169
93955    gdb_93956                CC1COC(O1)C1CN1       3.86617    1.071870    0.999480   2.9102   74.73 -0.2401  0.0821  0.3222  1271.3992  0.171749 -440.260415 -440.251668 -440.250723 -440.294894  32.153 -1859.786701 -1872.072700 -1883.333977 -1724.918075
93956    gdb_93957                CC1COC(O1)C1CO1       4.34582    1.047480    0.978110   2.8662   70.83 -0.2492  0.0838  0.3330  1260.7111  0.158795 -460.138321 -460.129731 -460.128787 -460.172439  31.412 -1795.442556 -1806.938521 -1817.607429 -1667.084963
93957    gdb_93958                CC1OCC(O1)C1CC1       3.98812    1.011690    0.899530   0.9357   79.03 -0.2438  0.0947  0.3385  1372.3679  0.182454 -424.220106 -424.211084 -424.210140 -424.255258  33.357 -1983.096612 -1996.099226 -2007.954126 -1842.272925
93958    gdb_93959                CC1OCC(O1)C1CN1       3.57607    1.165490    1.072400   2.2435   74.28 -0.2411  0.0770  0.3181  1208.9848  0.171809 -440.259992 -440.251328 -440.250384 -440.294328  32.053 -1859.521265 -1871.859347 -1883.121251 -1724.562904
93959    gdb_93960                CC1OCC(O1)C1CO1       3.20980    1.225670    1.048230   1.5381   71.21 -0.2538  0.0846  0.3384  1198.8290  0.158988 -460.143515 -460.134965 -460.134020 -460.177401  31.357 -1798.701838 -1810.222903 -1820.891183 -1670.198662
93960    gdb_93961                OC1CCC(C1)C1CC1       3.34105    0.967460    0.863560   1.3909   85.54 -0.2571  0.0760  0.3331  1444.9406  0.207088 -388.292052 -388.282897 -388.281953 -388.326618  35.183 -2164.576608 -2179.273496 -2192.314388 -2010.270262
93961    gdb_93962                OC1CCC(C1)C1CO1       3.48818    0.966230    0.869690   3.0144   78.49 -0.2595  0.0702  0.3297  1393.3020  0.183047 -424.214867 -424.205881 -424.204936 -424.250115  33.451 -1979.809093 -1992.834297 -2004.688570 -1839.045646
93962    gdb_93963                OC1CCC(C1)N1CC1       3.50005    1.013440    0.907590   1.0746   82.57 -0.2271  0.0731  0.3002  1370.9464  0.195382 -404.327433 -404.318487 -404.317543 -404.362065  34.113 -2038.174332 -2052.113190 -2064.561086 -1890.286776
93963    gdb_93964                OC1COC(C1)C1CC1       3.99942    1.029410    0.979280   1.1730   77.67 -0.2486  0.0727  0.3213  1291.4600  0.183429 -424.214738 -424.206017 -424.205073 -424.248627  33.352 -1979.728144 -1992.919638 -2004.774538 -1838.111913
93964    gdb_93965                OC1COC(C1)C1CN1       4.02775    0.965010    0.884180   0.3670   74.97 -0.2439  0.0692  0.3132  1354.7009  0.172164 -440.253762 -440.245137 -440.244192 -440.287922  32.418 -1855.611884 -1867.974439 -1879.235715 -1720.543082
93965    gdb_93966                OC1COC(C1)C1CO1       3.79917    1.076250    1.008670   1.8161   70.51 -0.2494  0.0726  0.3220  1225.0205  0.159772 -460.136567 -460.128226 -460.127282 -460.170182  31.401 -1794.341905 -1805.994120 -1816.663028 -1665.668675
93966    gdb_93967                CC1=C(CCC1O)C=O       2.83775    1.194200    0.877470   3.9878   81.76 -0.2437 -0.0534  0.1903  1303.9009  0.158040 -423.059565 -423.050185 -423.049241 -423.093754  34.130 -1882.698310 -1893.699170 -1904.368078 -1754.641293
93967    gdb_93968                CC1CCC(C=O)=C1C       2.78032    1.190200    0.874310   3.8720   89.25 -0.2403 -0.0483  0.1920  1356.5998  0.181739 -387.136049 -387.126538 -387.125594 -387.170299  35.193 -2067.025941 -2079.722331 -2091.577231 -1925.892264
93968    gdb_93969                CC1CCC(C=O)=C1N       2.90558    1.187760    0.881250   5.4578   87.02 -0.2098 -0.0278  0.1819  1326.5476  0.171211 -403.193638 -403.184367 -403.183423 -403.227440  34.973 -1954.559386 -1966.517197 -1977.779101 -1819.521959
93969    gdb_93970                CC1OCC(C=O)=C1C       2.76206    1.237430    0.910830   3.8720   82.40 -0.2428 -0.0593  0.1835  1290.1962  0.157341 -423.056312 -423.046857 -423.045913 -423.090910  33.777 -1880.657023 -1891.610820 -1902.279728 -1752.856658
93970    gdb_93971                CC1OCC(C=O)=C1N       2.90973    1.228680    0.912870   5.5085   80.05 -0.2205 -0.0375  0.1830  1263.8823  0.146753 -439.112331 -439.103083 -439.102139 -439.146495  33.657 -1767.205279 -1777.399790 -1787.475702 -1645.509948
93971    gdb_93972                CC1=C(CCN1C)C=O       2.98604    1.204120    0.880080   5.8526   90.75 -0.1943 -0.0227  0.1716  1323.9222  0.170516 -403.185214 -403.175660 -403.174716 -403.219610  34.338 -1949.273250 -1961.053476 -1972.315380 -1814.608563
93972    gdb_93973                NC1=C(CCC1O)C=O       2.98215    1.188700    0.883670   4.1879   79.51 -0.2157 -0.0338  0.1819  1272.9715  0.148063 -439.120747 -439.111900 -439.110956 -439.154159  33.400 -1772.486394 -1782.932537 -1793.008449 -1650.319177
93973    gdb_93974                CC1CC=C(CO1)C=O       4.28264    0.983690    0.826730   3.6962   81.25 -0.2492 -0.0555  0.1937  1381.5410  0.158841 -423.056388 -423.047731 -423.046787 -423.089760  32.355 -1880.704714 -1892.159263 -1902.828171 -1752.135022
93974    gdb_93975                CC1CCC(C=O)=CC1       4.17056    0.934520    0.791310   3.5226   87.97 -0.2455 -0.0472  0.1982  1462.9462  0.183129 -387.138325 -387.129478 -387.128534 -387.171820  33.738 -2068.454152 -2081.567207 -2093.422107 -1926.846706
93975    gdb_93976                CC1CCC(C=O)=CN1       4.36354    0.952950    0.808390   6.0107   88.01 -0.2050 -0.0166  0.1884  1420.5141  0.172173 -403.195899 -403.187019 -403.186075 -403.229428  33.574 -1955.978183 -1968.181351 -1979.443255 -1820.769447
93976    gdb_93977                CC1CNC(C=O)=NC1       4.33220    1.000780    0.840910   3.0914   79.85 -0.2264 -0.0564  0.1700  1364.3867  0.160179 -419.243760 -419.234875 -419.233931 -419.277683  32.689 -1837.407220 -1848.718070 -1859.386978 -1708.823096
93977    gdb_93978                CC1COC(C=O)=NC1       4.47448    1.002100    0.846960   4.1420   75.82 -0.2547 -0.0607  0.1940  1346.0721  0.147720 -439.112812 -439.104217 -439.103273 -439.146297  31.352 -1767.507110 -1778.111385 -1788.187297 -1645.385701
93978    gdb_93979                OC1CCC(C=O)=CC1       4.25104    0.938040    0.793580   3.6614   80.58 -0.2493 -0.0517  0.1976  1400.4366  0.159642 -423.062105 -423.053520 -423.052575 -423.095375  32.536 -1884.292183 -1895.791913 -1906.460193 -1755.658485
93979    gdb_93980                OC1CNC(C=O)=NC1       4.41821    1.005480    0.843390   2.3069   72.51 -0.2313 -0.0608  0.1705  1303.6750  0.136697 -455.166376 -455.157760 -455.156816 -455.199984  31.480 -1652.514831 -1662.216748 -1671.699664 -1536.847980
93980    gdb_93981                OC1COC(C=O)=NC1       4.59369    1.003840    0.848360   3.5217   68.67 -0.2590 -0.0648  0.1941  1287.0702  0.124119 -475.034241 -475.025888 -475.024944 -475.067513  30.204 -1581.869868 -1590.848267 -1599.738187 -1472.729738
93981    gdb_93982                CC1CCC(C=O)C1=O       2.24754    1.387310    1.150190   2.7504   75.87 -0.2448 -0.0371  0.2076  1163.3714  0.158380 -423.075873 -423.066890 -423.065945 -423.110440  32.709 -1892.931727 -1904.181708 -1914.849989 -1765.111908
93982    gdb_93983                CC1CCN(C=N)C1=O       2.81205    1.357960    1.031350   5.1969   79.10 -0.2333 -0.0135  0.2198  1197.6559  0.160412 -419.255351 -419.246390 -419.245446 -419.289531  32.427 -1844.680677 -1855.943836 -1866.612744 -1716.257823
93983    gdb_93984                CC1CCN(C=O)C1=N       2.81751    1.365160    1.037370   4.9276   77.74 -0.2465 -0.0221  0.2243  1183.2856  0.160971 -419.261633 -419.253007 -419.252063 -419.295056  32.027 -1848.622689 -1860.096063 -1870.764971 -1719.724810
93984    gdb_93985                CC1CCN(C=O)C1=O       2.92862    1.339100    0.958680   5.8973   74.34 -0.2455 -0.0302  0.2152  1213.8114  0.147815 -439.157427 -439.148673 -439.147729 -439.191218  31.592 -1795.503424 -1806.007925 -1816.083837 -1673.574033
93985    gdb_93986        CC1C[NH2+][C-](C=O)C1=O       2.74773    1.277550    0.969780  10.3956   79.19 -0.1998 -0.0072  0.1926  1228.3538  0.148251 -439.076838 -439.068007 -439.067062 -439.110765  31.955 -1744.933102 -1755.389284 -1765.464569 -1623.089052
93986    gdb_93987                CC1COC(C=O)C1=O       2.41987    1.422270    1.172270   2.1595   69.23 -0.2457 -0.0521  0.1936  1110.9345  0.134130 -458.991445 -458.982714 -458.981769 -459.025411  31.236 -1703.619164 -1713.249545 -1722.731833 -1588.537151
93987    gdb_93988        CC1[NH2+]C[C-](C=O)C1=O       2.80638    1.279990    0.930750  11.7378   81.87 -0.1832 -0.0055  0.1777  1245.9104  0.148178 -439.073359 -439.064663 -439.063719 -439.106887  31.960 -1742.749998 -1753.290894 -1763.366806 -1620.655572
93988    gdb_93989                CN1CCC(C=O)C1=O       2.62009    1.362490    1.074950   3.1347   73.79 -0.2462 -0.0316  0.2146  1162.9903  0.147803 -439.145474 -439.136493 -439.135549 -439.180078  31.496 -1788.002809 -1798.364865 -1808.440777 -1666.583583
93989    gdb_93990                CN1CCN(C=N)C1=O       3.07209    1.374450    0.971360   5.6548   77.72 -0.2308  0.0069  0.2378  1200.8232  0.149077 -435.311575 -435.302600 -435.301656 -435.345722  31.542 -1731.357572 -1741.722766 -1751.798678 -1609.291384
93990    gdb_93991                CN1CCN(C=O)C1=N       3.03640    1.391840    0.979580   5.4311   76.29 -0.2253 -0.0086  0.2168  1183.3024  0.149349 -435.312028 -435.303321 -435.302377 -435.345615  31.312 -1731.641833 -1742.175200 -1752.251112 -1609.224240
93991    gdb_93992                CN1CCN(C1=O)C=O       3.06673    1.376850    0.973210   6.6503   72.57 -0.2462 -0.0083  0.2379  1177.4055  0.136790 -455.212771 -455.203996 -455.203052 -455.246695  30.568 -1681.628111 -1691.230254 -1700.713170 -1566.159553
93992    gdb_93993                NC1CCN(C=O)C1=O       2.97852    1.335330    0.959120   4.8760   70.64 -0.2381 -0.0348  0.2033  1186.0635  0.137147 -455.200392 -455.191774 -455.190830 -455.234010  31.076 -1673.860177 -1683.560839 -1693.043755 -1558.199601
93993    gdb_93994                OC1CCN(C=N)C1=O       2.99984    1.356920    0.966150   4.8514   72.24 -0.2487 -0.0256  0.2231  1177.9614  0.136999 -455.181804 -455.173351 -455.172407 -455.215257  30.885 -1662.196040 -1672.000241 -1681.483157 -1546.431925
93994    gdb_93995                OC1CCN(C=O)C1=N       2.95154    1.377140    0.973800   4.0833   70.93 -0.2610 -0.0330  0.2280  1161.3706  0.137447 -455.188909 -455.180712 -455.179768 -455.221827  30.566 -1666.654491 -1676.619334 -1686.102250 -1550.554659
93995    gdb_93996                OC1CCN(C=O)C1=O       3.00177    1.357470    0.967540   4.8805   67.08 -0.2580 -0.0429  0.2151  1155.0246  0.124529 -475.080667 -475.072380 -475.071436 -475.113909  30.019 -1611.002601 -1620.022415 -1628.912335 -1501.843645
93996    gdb_93997        OC1C[NH2+][C-](C=O)C1=O       2.91611    1.280100    0.924220   9.2344   72.12 -0.2148 -0.0201  0.1947  1199.4258  0.125240 -475.005703 -474.997535 -474.996591 -475.038830  29.955 -1563.962016 -1573.056504 -1581.946424 -1454.730897
93997    gdb_93998                OC1COC(C=O)C1=O       2.58189    1.418780    1.150200   2.0983   62.44 -0.2566 -0.0620  0.1946  1066.6503  0.110516 -494.911356 -494.902987 -494.902043 -494.944956  29.859 -1517.029363 -1525.109169 -1533.406093 -1414.832620
93998    gdb_93999                 CC1C(O)CCC1C=O       2.24031    1.419620    1.143880   4.1868   78.44 -0.2365 -0.0110  0.2255  1176.6834  0.181973 -424.251881 -424.242386 -424.241442 -424.286573  35.217 -2003.035711 -2015.741513 -2027.596413 -1861.923369
93999    gdb_94000                 CC1C(O)CCN1C=O       3.14597    1.143510    0.940550   4.1390   76.41 -0.2378  0.0277  0.2655  1269.9690  0.171308 -440.322976 -440.313688 -440.312744 -440.357260  34.181 -1899.044292 -1910.990808 -1922.252712 -1764.053301
94000    gdb_94001                 CC1C(O)COC1C=O       1.86611    1.788140    1.518760   2.5555   70.94 -0.2497 -0.0510  0.1987  1024.7162  0.158753 -460.172155 -460.163224 -460.162280 -460.205805  32.942 -1816.673696 -1827.955680 -1838.624588 -1688.022428
94001    gdb_94002                 CC1CCC(C=O)C1C       2.00833    1.446710    1.145720   2.8885   84.88 -0.2426 -0.0210  0.2216  1228.5883  0.205497 -388.320508 -388.310767 -388.309823 -388.355636  36.455 -2182.433004 -2196.762172 -2209.803064 -2028.479318
94002    gdb_94003                 CC1CCC(C=O)C1O       1.92623    1.711660    1.332710   2.9774   77.37 -0.2535 -0.0363  0.2172  1100.9034  0.182874 -424.252926 -424.243903 -424.242959 -424.286871  34.357 -2003.691458 -2016.693444 -2028.548344 -1862.110367
94003    gdb_94004                 CC1CCN(C=O)C1C       3.07429    1.132670    0.931800   4.3223   83.55 -0.2348  0.0308  0.2656  1329.4436  0.194966 -404.399077 -404.389636 -404.388692 -404.433381  35.298 -2083.131587 -2096.759828 -2109.207724 -1935.038208
94004    gdb_94005                 CC1COC(C=O)C1C       1.91307    1.606320    1.386690   3.1032   77.42 -0.2365 -0.0274  0.2091  1110.9640  0.181792 -424.240926 -424.231540 -424.230596 -424.275313  34.656 -1996.161350 -2008.935551 -2020.790451 -1854.857618
94005    gdb_94006                 CC1COC(C=O)C1O       2.75294    1.350770    1.110060   4.6851   71.44 -0.2354 -0.0118  0.2237  1150.6501  0.158049 -460.168600 -460.159481 -460.158537 -460.203242  33.414 -1814.442901 -1825.606914 -1836.275822 -1686.414122
94006    gdb_94007                 CC1OCC(C=O)C1C       2.30418    1.361930    1.094740   1.7434   78.18 -0.2512 -0.0284  0.2227  1203.0121  0.181473 -424.244114 -424.234595 -424.233651 -424.278905  34.958 -1998.161848 -2010.852591 -2022.707491 -1857.111630
94007    gdb_94008                 CC1OCC(C=O)C1O       3.33303    1.117120    0.947560   3.0820   72.67 -0.2478 -0.0242  0.2237  1261.9875  0.157706 -460.172906 -460.163452 -460.162508 -460.208174  33.743 -1817.144955 -1828.098752 -1838.767660 -1689.508997
94008    gdb_94009                 OC1CCC(C=O)C1O       3.16940    1.122970    0.937460   3.1219   71.62 -0.2428 -0.0199  0.2229  1254.2059  0.158835 -460.177169 -460.167875 -460.166930 -460.212612  33.511 -1819.820026 -1830.874224 -1841.542505 -1692.293882
94009    gdb_94010                 OC1COC(C=O)C1O       2.03582    1.814180    1.520300   2.1668   63.60 -0.2584 -0.0482  0.2102   966.1062  0.135660 -496.100726 -496.092447 -496.091503 -496.133816  30.841 -1635.518122 -1645.431509 -1654.914425 -1519.630388
94010    gdb_94011                CC1CCC(C=O)C=C1       3.29500    1.000710    0.916130   3.0637   85.92 -0.2366 -0.0269  0.2097  1368.5381  0.182822 -387.122744 -387.113734 -387.112790 -387.156989  33.888 -2058.676934 -2071.687706 -2083.542606 -1917.540120
94011    gdb_94012                CC1CCN(C=O)C=C1       4.03184    1.000600    0.852660   3.8943   85.84 -0.2153 -0.0026  0.2127  1377.9426  0.172747 -403.200147 -403.191635 -403.190691 -403.233316  32.524 -1958.643842 -1971.077933 -1982.339837 -1823.209202
94012    gdb_94013                CC1COC(C=O)C=C1       2.96988    1.199990    1.072090   2.7736   78.28 -0.2359 -0.0277  0.2081  1208.8615  0.158701 -423.039021 -423.030406 -423.029462 -423.072451  32.305 -1869.806765 -1881.287670 -1891.956578 -1741.273469
94013    gdb_94014                CC1OCC(C=O)C=C1       3.17210    1.081030    1.018590   3.0557   79.23 -0.2389 -0.0299  0.2090  1258.7029  0.158738 -423.043425 -423.034723 -423.033779 -423.077225  32.338 -1872.570315 -1883.996626 -1894.665534 -1744.269197
94014    gdb_94015                OC1CCC(C=O)C=C1       3.39219    1.002090    0.914160   3.0648   78.42 -0.2414 -0.0311  0.2102  1314.4667  0.159171 -423.044956 -423.036138 -423.035194 -423.079087  32.771 -1873.531031 -1884.884551 -1895.553459 -1745.437619
94015    gdb_94016                OC1CCN(C=O)C=C1       4.12808    0.998730    0.851000   2.4850   78.25 -0.2237 -0.0136  0.2101  1321.8850  0.149266 -439.123834 -439.115598 -439.114654 -439.156762  31.301 -1774.423515 -1785.253065 -1795.328977 -1651.952583
94016    gdb_94017                OC1COC(C=O)C=C1       2.42076    1.570480    1.460600   3.7716   70.57 -0.2465 -0.0501  0.1964   991.9011  0.135697 -458.960898 -458.952783 -458.951839 -458.993821  30.432 -1684.450647 -1694.467573 -1703.950489 -1568.714142
94017    gdb_94018                CC1CCC(C=C1)C#C       4.28436    0.957470    0.831280   0.8891   91.27 -0.2420  0.0176  0.2596  1428.3827  0.182752 -349.944492 -349.935495 -349.934551 -349.978009  35.106 -2083.498052 -2096.517609 -2108.372509 -1942.160435
94018    gdb_94019                CC1CCC(C=C1)C#N       4.28381    0.960460    0.832740   4.4216   85.67 -0.2619  0.0001  0.2619  1397.7646  0.172601 -366.053361 -366.044739 -366.043795 -366.086697  32.973 -2003.210158 -2015.575851 -2026.837755 -1868.136336
94019    gdb_94020                CC1CNC(C=C1)C#N       4.34394    0.989130    0.859730   4.4801   82.02 -0.2408 -0.0039  0.2370  1351.1007  0.161064 -382.086964 -382.078402 -382.077458 -382.120341  32.460 -1875.692172 -1887.206335 -1897.875243 -1747.021452
94020    gdb_94021                CC1COC(C=C1)C#C       4.44176    1.004880    0.876300   1.5646   84.37 -0.2500  0.0107  0.2607  1347.9650  0.158400 -385.857639 -385.848859 -385.847915 -385.891049  33.621 -1892.663780 -1904.041774 -1914.710682 -1764.373958
94021    gdb_94022                CC1COC(C=C1)C#N       4.41831    1.010130    0.880510   5.0201   78.83 -0.2718 -0.0078  0.2640  1316.8838  0.148125 -401.964012 -401.955581 -401.954637 -401.997271  31.583 -1810.809624 -1821.517437 -1831.593349 -1688.802422
94022    gdb_94023                CC1OCC(C=C1)C#C       4.54130    0.997050    0.867910   0.8924   84.47 -0.2475  0.0105  0.2581  1349.1700  0.158678 -385.864319 -385.855582 -385.854637 -385.897628  33.576 -1896.855541 -1908.260517 -1918.928797 -1768.502340
94023    gdb_94024                CC1OCC(C=C1)C#N       4.54143    0.999980    0.869280   3.7907   79.00 -0.2705 -0.0077  0.2628  1319.4108  0.148405 -401.971959 -401.963577 -401.962633 -402.005097  31.517 -1815.796438 -1826.534999 -1836.610911 -1693.713307
94024    gdb_94025                OC1CCC(C=C1)C#C       4.34892    0.957700    0.833130   1.2282   83.52 -0.2490  0.0047  0.2537  1369.7108  0.159342 -385.868495 -385.859789 -385.858844 -385.901747  33.852 -1899.476018 -1910.900447 -1921.568727 -1771.087049
94025    gdb_94026                OC1CCC(C=C1)C#N       4.36793    0.963590    0.835600   3.5680   78.10 -0.2703 -0.0069  0.2634  1338.1681  0.148913 -401.975429 -401.966997 -401.966053 -402.008642  31.865 -1817.973894 -1828.681080 -1838.756992 -1695.937826
94026    gdb_94027                OC1CNC(C=C1)C#N       4.40510    0.994650    0.865000   3.9218   74.55 -0.2450 -0.0100  0.2350  1290.5240  0.137290 -418.008605 -418.000203 -417.999259 -418.041894  31.416 -1690.187961 -1700.024792 -1709.507708 -1574.576958
94027    gdb_94028                OC1COC(C=C1)C#C       4.53673    1.008900    0.879330   1.9002   76.75 -0.2534  0.0045  0.2579  1289.2200  0.134665 -421.778961 -421.770322 -421.769378 -421.812331  32.565 -1706.959394 -1716.648133 -1726.131049 -1591.759410
94028    gdb_94029                OC1COC(C=C1)C#N       4.51259    1.014160    0.883600   4.4015   71.33 -0.2757 -0.0141  0.2616  1258.3580  0.124380 -437.884816 -437.876537 -437.875593 -437.918020  30.526 -1624.780188 -1633.805650 -1642.695570 -1515.853411
94029    gdb_94030                CC1CCC(CC#C)=C1       4.28037    0.838890    0.766560   0.5235   91.32 -0.2339  0.0217  0.2555  1554.6991  0.181645 -349.944116 -349.934613 -349.933668 -349.978880  35.701 -2083.262109 -2095.964146 -2107.818419 -1942.706996
94030    gdb_94031                CC1CCC(CC#N)=C1       4.30820    0.838640    0.766070   3.9255   86.21 -0.2498  0.0040  0.2539  1525.2800  0.171438 -366.052867 -366.043732 -366.042787 -366.087512  33.583 -2002.900169 -2014.943949 -2026.205226 -1868.647756
94031    gdb_94032                CC1COC(CC#C)=N1       3.59639    0.945140    0.918770   1.3715   78.77 -0.2470  0.0181  0.2651  1367.5173  0.146655 -401.938482 -401.929343 -401.928399 -401.973532  32.959 -1794.789319 -1805.052856 -1815.128768 -1673.905985
94032    gdb_94033                CC1COC(CC#N)=N1       3.67502    0.944800    0.913690   4.0371   73.94 -0.2621 -0.0009  0.2612  1341.5677  0.136401 -418.045499 -418.036743 -418.035799 -418.080316  30.880 -1713.339278 -1722.953971 -1732.436887 -1598.687109
94033    gdb_94034                CC1OCC(CC#C)=C1       4.62376    0.863100    0.787800   1.5399   84.36 -0.2310  0.0121  0.2431  1480.7639  0.157352 -385.864661 -385.855303 -385.854359 -385.899560  34.215 -1897.070149 -1908.085442 -1918.754350 -1769.714687
94034    gdb_94035                CC1OCC(CC#N)=C1       4.66246    0.860380    0.787010   4.0219   79.34 -0.2442 -0.0061  0.2380  1453.3135  0.147090 -401.972147 -401.963151 -401.962207 -402.006920  32.124 -1815.914410 -1826.267681 -1836.343593 -1694.857256
94035    gdb_94036                OC1CCC(CC#C)=C1       4.29158    0.864890    0.786620   1.5053   83.47 -0.2481  0.0077  0.2558  1462.5934  0.158308 -385.868706 -385.859468 -385.858524 -385.903404  34.405 -1899.608422 -1910.699017 -1921.367925 -1772.126832
94036    gdb_94037                OC1CCC(CC#N)=C1       4.32946    0.863550    0.785610   2.8690   78.41 -0.2630 -0.0095  0.2536  1434.4048  0.148077 -401.976651 -401.967778 -401.966834 -402.011215  32.296 -1818.740710 -1829.171165 -1839.247077 -1697.552407
94037    gdb_94038                 CC1CC(CC#C)CO1       4.87492    0.812950    0.732820   1.5435   84.70 -0.2409  0.0512  0.2921  1571.3326  0.181477 -387.071112 -387.061458 -387.060514 -387.106429  35.533 -2026.277389 -2038.884045 -2050.738945 -1885.813265
94038    gdb_94039                 CC1CC(CC#N)CO1       4.92605    0.809960    0.731300   4.2166   79.68 -0.2526  0.0304  0.2830  1543.0878  0.171277 -403.179206 -403.169909 -403.168965 -403.214507  33.415 -1945.503176 -1957.444672 -1968.706576 -1811.406385
94039    gdb_94040                 CC1CCC(CC#C)C1       4.62537    0.787500    0.707990   0.7776   91.54 -0.2568  0.0580  0.3149  1650.8061  0.205540 -351.147866 -351.138004 -351.137060 -351.183259  37.100 -2210.774448 -2225.028315 -2238.069207 -2057.243076
94040    gdb_94041                 CC1CCC(CC#C)O1       3.12969    0.984230    0.794030   1.8529   84.86 -0.2483  0.0561  0.3044  1481.8269  0.181489 -387.074475 -387.064871 -387.063927 -387.109830  35.556 -2028.387702 -2041.025733 -2052.880633 -1887.947423
94041    gdb_94042                 CC1CCC(CC#N)C1       4.65490    0.787040    0.707850   4.1363   86.45 -0.3116  0.0380  0.3497  1619.2749  0.195427 -367.257120 -367.247647 -367.246703 -367.292306  34.948 -2130.728145 -2144.336932 -2156.784829 -1983.444252
94042    gdb_94043                 CC1CCC(CC#N)O1       3.13118    0.991510    0.798000   5.1761   79.83 -0.2660  0.0358  0.3018  1447.0265  0.171356 -403.183281 -403.174064 -403.173119 -403.218345  33.427 -1948.060275 -1960.051972 -1971.313248 -1813.814765
94043    gdb_94044                 CC1CCN(CC#N)C1       3.34566    0.956920    0.895900   3.3311   82.94 -0.2286  0.0285  0.2571  1400.6833  0.183810 -383.290235 -383.280925 -383.279981 -383.325664  34.015 -2002.903934 -2015.725825 -2027.580725 -1862.149900
94044    gdb_94045                 CC1COC(CC#C)C1       4.98810    0.815290    0.741520   2.2668   85.07 -0.2404  0.0579  0.2983  1569.9335  0.181446 -387.069962 -387.060332 -387.059388 -387.105246  35.566 -2025.555754 -2038.177470 -2050.032370 -1885.070921
94045    gdb_94046                 CC1COC(CC#C)O1       5.02533    0.866140    0.780650   1.8621   78.06 -0.2491  0.0557  0.3048  1476.4703  0.157417 -423.000616 -422.991196 -422.990252 -423.035995  33.944 -1845.707282 -1856.683042 -1867.351950 -1718.397001
94046    gdb_94047                 CC1COC(CC#N)C1       5.01582    0.816820    0.742810   5.6717   79.94 -0.2587  0.0374  0.2961  1536.6274  0.171316 -403.178796 -403.169552 -403.168608 -403.213880  33.419 -1945.245897 -1957.220651 -1968.482555 -1811.012937
94047    gdb_94048                 CC1COC(CC#N)O1       5.02267    0.869050    0.784370   5.2121   73.05 -0.2699  0.0341  0.3041  1441.5453  0.147177 -439.108522 -439.099479 -439.098535 -439.143686  31.875 -1764.815097 -1775.138247 -1785.214159 -1643.747275
94048    gdb_94049                 CC1OCC(CC#C)O1       3.45328    0.976190    0.807110   0.8808   77.78 -0.2583  0.0502  0.3085  1426.4704  0.157497 -423.000264 -422.990901 -422.989957 -423.035382  33.907 -1845.486399 -1856.497927 -1867.166835 -1718.012338
94049    gdb_94050                 CC1OCC(CC#N)O1       2.99501    1.107600    0.904080   4.3374   72.52 -0.2726  0.0324  0.3050  1296.7248  0.147451 -439.108595 -439.099770 -439.098826 -439.143130  31.707 -1764.860905 -1775.320852 -1785.396764 -1643.398380
94050    gdb_94051                 OC1CCC(CC#C)C1       3.22424    0.982520    0.930180   1.8918   83.68 -0.2527  0.0589  0.3117  1360.2622  0.182394 -387.072851 -387.063508 -387.062564 -387.107418  35.589 -2027.368627 -2040.170438 -2052.025339 -1886.433871
94051    gdb_94052                 OC1CCC(CC#N)C1       3.18335    0.999820    0.946470   4.8181   78.54 -0.2787  0.0404  0.3191  1317.6691  0.172278 -403.182683 -403.173737 -403.172792 -403.216963  33.422 -1947.685025 -1959.846776 -1971.108053 -1812.947547
94052    gdb_94053                 OC1CCN(CC#N)C1       3.23820    1.046030    0.970260   5.2067   75.38 -0.2309  0.0282  0.2590  1270.3041  0.160348 -419.209084 -419.200224 -419.199280 -419.243482  32.636 -1815.647718 -1826.974256 -1837.643164 -1687.361661
94053    gdb_94054                 OC1COC(CC#C)C1       3.30509    1.021820    0.970220   2.5224   77.38 -0.2403  0.0591  0.2994  1295.5782  0.158059 -422.993743 -422.984560 -422.983616 -423.028150  34.134 -1841.394413 -1852.518892 -1863.187800 -1713.474193
94054    gdb_94055                 OC1COC(CC#N)C1       3.25393    1.041500    0.990130   5.8883   72.25 -0.2617  0.0408  0.3025  1252.2132  0.147973 -439.103282 -439.094524 -439.093580 -439.137435  31.937 -1761.526950 -1772.028940 -1782.104852 -1639.824717
94055    gdb_94056                 CC1CCC(CC1)C#C       4.14813    0.913670    0.790310   0.8243   92.21 -0.2549  0.0615  0.3165  1504.8337  0.206379 -351.156085 -351.146770 -351.145826 -351.189694  36.701 -2215.931944 -2230.529059 -2243.569951 -2061.281096
94056    gdb_94057                 CC1CCC(CC1)C#N       4.14168    0.916100    0.791510   4.3237   86.72 -0.3036  0.0426  0.3462  1473.5990  0.196253 -367.265328 -367.256384 -367.255440 -367.298753  34.570 -2135.878739 -2149.819479 -2162.267375 -1987.489803
94057    gdb_94058                 CC1CCC(CO1)C#C       4.32175    0.953970    0.823810   1.1281   85.56 -0.2446  0.0548  0.2994  1425.1195  0.182536 -387.077063 -387.068025 -387.067080 -387.110470  35.111 -2030.011695 -2043.004897 -2054.859169 -1888.349029
94058    gdb_94059                 CC1CCC(CO1)C#N       4.31909    0.956140    0.824820   3.9284   80.21 -0.2659  0.0346  0.3005  1394.9554  0.172316 -403.185137 -403.176458 -403.175514 -403.218367  33.034 -1949.224932 -1961.554228 -1972.816132 -1813.828570
94059    gdb_94060                 CC1CCC(NC1)C#N       4.23834    0.939150    0.810880   4.6182   83.34 -0.2368  0.0293  0.2661  1431.0479  0.184772 -383.299665 -383.290811 -383.289867 -383.333012  34.042 -2008.821344 -2021.929379 -2033.784279 -1866.760836
94060    gdb_94061                 CC1CCC(OC1)C#C       4.36348    0.954360    0.824130   1.6544   85.50 -0.2462  0.0405  0.2868  1428.4986  0.182286 -387.070690 -387.061635 -387.060691 -387.104098  35.122 -2026.012580 -2038.995114 -2050.850014 -1884.350541
94061    gdb_94062                 CC1CCC(OC1)C#N       4.35899    0.956900    0.825600   5.0326   80.06 -0.2696  0.0194  0.2890  1398.3424  0.172032 -403.177362 -403.168657 -403.167713 -403.210600  33.084 -1944.346049 -1956.659031 -1967.920935 -1808.954707
94062    gdb_94063                 CC1CNC(CN1)C#N       4.33862    0.958560    0.827910   4.3132   80.61 -0.2159  0.0257  0.2416  1390.1561  0.173426 -399.338000 -399.329259 -399.328315 -399.371245  33.487 -1884.272730 -1896.562494 -1907.824398 -1748.525591
94063    gdb_94064                 CC1CNC(CO1)C#N       4.44062    0.977600    0.843810   3.9672   76.96 -0.2347  0.0212  0.2558  1354.8963  0.160790 -419.218441 -419.209850 -419.208906 -419.251588  32.497 -1821.519320 -1833.014657 -1843.683565 -1692.448249
94064    gdb_94065                 CC1COC(CN1)C#N       4.47355    0.975320    0.842290   4.8316   77.36 -0.2321  0.0153  0.2474  1358.6507  0.160652 -419.215375 -419.206780 -419.205836 -419.248513  32.540 -1819.595377 -1831.088205 -1841.757113 -1690.518659
94065    gdb_94066                 CC1COC(CO1)C#C       4.58112    0.991420    0.856320   0.5795   78.96 -0.2377  0.0317  0.2694  1353.8992  0.158328 -422.989912 -422.981114 -422.980170 -423.023140  33.580 -1838.990426 -1850.356496 -1861.025404 -1710.330373
94066    gdb_94067                 CC1COC(CO1)C#N       4.58089    0.993750    0.857760   4.2372   73.64 -0.2587  0.0095  0.2683  1324.6146  0.147974 -439.095177 -439.086716 -439.085772 -439.128241  31.600 -1756.440989 -1767.129350 -1777.205262 -1634.055399
94067    gdb_94068                 CC1COC(OC1)C#C       4.63050    0.995270    0.858910   2.0262   78.26 -0.2618  0.0367  0.2985  1354.5201  0.158443 -422.990798 -422.982050 -422.981106 -423.023969  33.379 -1839.546399 -1850.943845 -1861.612753 -1710.850578
94068    gdb_94069                 CC1COC(OC1)C#N       4.62865    0.997690    0.860540   5.7550   72.90 -0.2838  0.0152  0.2990  1325.5581  0.148090 -439.095142 -439.086725 -439.085781 -439.128150  31.429 -1756.419026 -1767.134997 -1777.210910 -1633.998295
94069    gdb_94070                 CC1OCC(CO1)C#C       4.57272    0.991280    0.857090   1.0521   78.41 -0.2524  0.0453  0.2977  1349.1472  0.158791 -423.003151 -422.994417 -422.993473 -423.036326  33.397 -1847.298017 -1858.704248 -1869.373156 -1718.604706
94070    gdb_94071                 CC1OCC(CO1)C#N       4.56991    0.993740    0.858150   2.9024   73.24 -0.2789  0.0240  0.3029  1319.6181  0.148486 -439.109839 -439.101455 -439.100511 -439.142837  31.365 -1765.641526 -1776.378205 -1786.454117 -1643.214520
94071    gdb_94072                 OC1CCC(CC1)C#C       4.23175    0.917270    0.792740   1.2289   84.75 -0.2583  0.0580  0.3163  1442.3004  0.182972 -387.080622 -387.071583 -387.070638 -387.113997  35.457 -2032.245000 -2045.237574 -2057.091846 -1890.562253
94072    gdb_94073                 OC1CCC(CC1)C#N       4.22557    0.919650    0.793930   3.7641   79.38 -0.2753  0.0390  0.3143  1411.3256  0.172818 -403.189470 -403.180806 -403.179861 -403.222655  33.329 -1951.943928 -1964.282638 -1975.543914 -1816.519328
94073    gdb_94074                 OC1CCC(NC1)C#N       4.32512    0.942980    0.813610   3.9033   76.00 -0.2387  0.0250  0.2637  1369.3659  0.161309 -419.223233 -419.214658 -419.213714 -419.256338  32.812 -1824.526343 -1836.031721 -1846.700629 -1695.428917
94074    gdb_94075                 OC1CCC(OC1)C#C       4.45611    0.957570    0.826570   0.5921   78.09 -0.2472  0.0361  0.2833  1367.8621  0.158851 -422.993867 -422.985093 -422.984149 -423.027036  33.887 -1841.472224 -1852.853354 -1863.522262 -1712.775148
94075    gdb_94076                 OC1CCC(OC1)C#N       4.45173    0.960200    0.828150   4.1342   72.77 -0.2667  0.0150  0.2818  1337.8355  0.148547 -439.100120 -439.091684 -439.090740 -439.133132  31.874 -1759.542766 -1770.246815 -1780.322727 -1637.124545
94076    gdb_94077                 OC1COC(OC1)C#C       4.72503    0.999840    0.862100   1.5789   70.92 -0.2579  0.0338  0.2917  1294.7629  0.134919 -458.912474 -458.903957 -458.903013 -458.945460  32.223 -1654.064151 -1663.828818 -1673.311734 -1538.367179
94077    gdb_94078                 OC1COC(OC1)C#N       4.72283    1.002370    0.863890   5.1521   65.69 -0.2769  0.0123  0.2892  1265.9232  0.124518 -475.016368 -475.008171 -475.007226 -475.049204  30.294 -1570.654399 -1579.730690 -1588.619982 -1461.240675
94078    gdb_94079                 CC1CCC(CC1)C=O       4.01266    0.872760    0.764500   2.9573   86.89 -0.2431 -0.0172  0.2260  1538.2989  0.206473 -388.333664 -388.324354 -388.323409 -388.368009  35.422 -2190.688512 -2205.288137 -2218.328401 -2036.243487
94079    gdb_94080                 CC1CCC(CO1)C=O       4.19409    0.907280    0.793150   2.9510   80.40 -0.2443 -0.0262  0.2181  1461.3392  0.182417 -424.253040 -424.243946 -424.243002 -424.287353  33.949 -2003.762994 -2016.720427 -2028.575327 -1862.412827
94080    gdb_94081                 CC1CCC(OC1)C=O       4.12455    0.946620    0.807330   2.9165   79.40 -0.2524 -0.0260  0.2264  1436.7249  0.182054 -424.252304 -424.243182 -424.242238 -424.286474  34.039 -2003.301147 -2016.241010 -2028.095910 -1861.861246
94081    gdb_94082                 CC1CCN(CC1)C=O       3.53097    1.003860    0.865060   3.9757   84.69 -0.2369  0.0332  0.2701  1402.9979  0.196353 -404.403711 -404.394868 -404.393923 -404.437313  33.976 -2086.039464 -2100.042955 -2112.490223 -1937.505574
94082    gdb_94083                 CC1CNC(CO1)C=O       3.97637    1.005380    0.872180   1.6507   77.07 -0.2145 -0.0306  0.1839  1351.3412  0.171069 -440.291494 -440.282610 -440.281665 -440.325127  33.343 -1879.289054 -1891.489084 -1902.750360 -1743.889554
94083    gdb_94084                 CC1COC(CO1)C=O       4.24883    0.990160    0.840080   2.6998   72.82 -0.2453 -0.0335  0.2117  1360.2065  0.158063 -460.170102 -460.161225 -460.160280 -460.204092  32.540 -1815.385420 -1826.701289 -1837.369570 -1686.947505
94084    gdb_94085                 CC1COC(OC1)C=O       4.43744    0.955530    0.835930   3.9835   72.46 -0.2581 -0.0335  0.2247  1380.2138  0.158334 -460.171490 -460.162588 -460.161644 -460.205658  32.472 -1816.256402 -1827.556584 -1838.225492 -1687.930184
94085    gdb_94086                 CC1OCC(CO1)C=O       4.45077    0.938490    0.821470   2.4253   73.47 -0.2551 -0.0363  0.2189  1387.8083  0.158604 -460.177472 -460.168677 -460.167733 -460.211527  32.281 -1820.010161 -1831.377486 -1842.046394 -1691.613034
94086    gdb_94087                 CN1CCN(CC1)C=O       3.80244    1.025970    0.880840   3.8057   82.16 -0.2235  0.0315  0.2550  1357.4034  0.184805 -420.435248 -420.426586 -420.425642 -420.468700  32.874 -1957.225044 -1970.452934 -1982.307834 -1814.974401
94087    gdb_94088                 OC1CCC(CC1)C=O       4.09205    0.875150    0.766070   2.8872   79.58 -0.2468 -0.0204  0.2264  1475.1531  0.183026 -424.258013 -424.248966 -424.248022 -424.292144  34.202 -2006.883596 -2019.870522 -2031.725422 -1865.419222
94088    gdb_94089                 OC1CCC(OC1)C=O       4.19855    0.950210    0.809540   2.6167   72.13 -0.2550 -0.0293  0.2257  1375.1016  0.158614 -460.175214 -460.166371 -460.165427 -460.209148  32.812 -1818.593246 -1829.930451 -1840.599359 -1690.120190
94089    gdb_94090                 C1CN(CCC1O)C=O       3.59649    1.008640    0.867430   4.4985   77.45 -0.2417  0.0293  0.2710  1342.7638  0.172818 -440.327466 -440.318870 -440.317926 -440.360881  32.784 -1901.861807 -1914.242560 -1925.504464 -1766.325511
94090    gdb_94091                 OC1COC(OC1)C=O       4.52338    0.958980    0.838520   3.7575   65.35 -0.2615 -0.0364  0.2251  1319.7614  0.134793 -496.092996 -496.084320 -496.083376 -496.126949  31.328 -1630.667478 -1640.331744 -1649.814660 -1515.321283
94091    gdb_94092                CC1CCC(CC=O)=C1       4.38604    0.794550    0.722720   2.5988   87.12 -0.2351 -0.0262  0.2090  1606.4074  0.181604 -387.123367 -387.113839 -387.112895 -387.159099  34.461 -2059.067872 -2071.753594 -2083.608494 -1918.864164
94092    gdb_94093                CC1CCC(NC=O)=C1       4.40775    0.894260    0.773430   3.0229   86.89 -0.2126 -0.0014  0.2112  1488.0517  0.171820 -403.199571 -403.190528 -403.189583 -403.234000  33.475 -1958.282397 -1970.383280 -1981.644557 -1823.638418
94093    gdb_94094                CC1CCC(OC=O)=N1       3.83674    0.917450    0.768450   3.9820   75.65 -0.2674 -0.0237  0.2438  1462.5389  0.147165 -439.136884 -439.127956 -439.127012 -439.171635  31.671 -1782.612507 -1793.007821 -1803.083733 -1661.285524
94094    gdb_94095                CC1CNC(NC=O)=N1       4.48326    0.977810    0.846370   0.7146   77.21 -0.2140 -0.0128  0.2012  1361.3520  0.149613 -435.321009 -435.312467 -435.311523 -435.354489  31.531 -1737.277492 -1747.914397 -1757.990309 -1614.792755
94095    gdb_94096                CC1COC(CC=O)=N1       3.53864    0.928280    0.779830   3.7363   74.26 -0.2506 -0.0221  0.2285  1455.6314  0.146363 -439.118904 -439.109685 -439.108741 -439.154886  31.919 -1771.329895 -1781.542604 -1791.618516 -1650.775376
94096    gdb_94097                CC1COC(NC=O)=N1       4.57365    0.977310    0.851770   2.2112   74.02 -0.2386 -0.0111  0.2276  1346.3993  0.136660 -455.192209 -455.183489 -455.182545 -455.226962  30.651 -1668.725271 -1678.361927 -1687.844843 -1553.776917
94097    gdb_94098                CC1OCC(CC=O)=C1       4.73326    0.808590    0.741910   2.8397   80.21 -0.2364 -0.0340  0.2023  1536.9170  0.157171 -423.043701 -423.034284 -423.033339 -423.079668  33.052 -1872.743507 -1883.721150 -1894.389430 -1745.802202
94098    gdb_94099                CC1OCC(NC=O)=C1       3.39866    1.036320    0.832510   2.7989   77.78 -0.2217 -0.0098  0.2118  1366.3941  0.147309 -439.119400 -439.110499 -439.109555 -439.153672  32.135 -1771.641140 -1782.053396 -1792.129308 -1650.013580
94099    gdb_94100                OC1CCC(CC=O)=C1       4.28283    0.827700    0.756210   1.1450   79.35 -0.2468 -0.0352  0.2116  1495.5943  0.158202 -423.047677 -423.038363 -423.037419 -423.083731  33.197 -1875.238483 -1886.280759 -1896.949667 -1748.351771
94100    gdb_94101                OC1CCC(NC=O)=C1       4.05940    0.932320    0.821150   2.7045   78.85 -0.2265 -0.0130  0.2135  1381.6541  0.148435 -439.125211 -439.116449 -439.115505 -439.159484  32.195 -1775.287594 -1785.787075 -1795.862987 -1653.660663
94101    gdb_94102                 CC1CC(CC=O)CO1       4.68872    0.768160    0.704870   3.1479   79.92 -0.2468 -0.0253  0.2216  1619.5102  0.181272 -424.248231 -424.238554 -424.237610 -424.284414  34.360 -2000.745303 -2013.336899 -2025.191799 -1860.568578
94102    gdb_94103                 CC1CC(CO1)NC=O       4.20654    0.885710    0.828310   2.6938   76.84 -0.2467  0.0307  0.2773  1438.2475  0.171538 -440.322262 -440.313094 -440.312149 -440.357780  33.240 -1898.596250 -1910.618068 -1921.879344 -1764.379605
94103    gdb_94104                 CC1CC(CO1)OC=N       4.19069    0.845720    0.792660   3.0949   78.59 -0.2539  0.0191  0.2730  1506.2721  0.170463 -440.291759 -440.282366 -440.281422 -440.327751  33.397 -1879.455343 -1891.335971 -1902.597875 -1745.536138
94104    gdb_94105                 CC1CC(CO1)OC=O       4.18811    0.830170    0.760050   3.3320   73.91 -0.2616  0.0049  0.2665  1510.6407  0.158270 -460.195503 -460.186334 -460.185390 -460.231293  32.400 -1831.324776 -1842.457413 -1853.126321 -1704.016377
94105    gdb_94106                 CC1CCC(C1)NC=O       3.77611    0.818000    0.756360   3.7995   84.42 -0.2465  0.0354  0.2818  1585.2022  0.195475 -404.399428 -404.389939 -404.388995 -404.435342  35.013 -2083.351843 -2096.949963 -2109.397859 -1936.268753
94106    gdb_94107                 CC1CCC(C1)OC=O       3.55094    0.854740    0.767450   4.0455   80.58 -0.2735  0.0125  0.2860  1542.9470  0.182387 -424.274185 -424.264806 -424.263862 -424.310048  33.942 -2017.031672 -2029.810265 -2041.665165 -1876.654143
94107    gdb_94108                 CC1CCC(CC=O)C1       4.49585    0.752300    0.683770   2.8555   86.70 -0.2461 -0.0176  0.2285  1691.1917  0.205417 -388.325521 -388.315633 -388.314688 -388.361892  35.874 -2185.578706 -2199.815631 -2212.855895 -2032.405015
94108    gdb_94109                 CC1CCC(CC=O)O1       3.44521    0.872060    0.734510   3.6606   79.97 -0.2435 -0.0179  0.2255  1562.2020  0.181434 -424.253362 -424.243684 -424.242740 -424.289749  34.382 -2003.965052 -2016.556020 -2028.410920 -1863.916338
94109    gdb_94110                 CC1CCC(OC=N)O1       2.67657    1.158150    0.965810   2.8991   77.31 -0.2594  0.0267  0.2860  1305.2111  0.171089 -440.305995 -440.296860 -440.295915 -440.340944  33.202 -1888.388562 -1900.431087 -1911.692363 -1753.814864
94110    gdb_94111                 CC1CCC(OC=O)O1       2.75972    1.115610    0.942150   4.2335   72.72 -0.2688  0.0091  0.2779  1303.4683  0.158816 -460.208681 -460.199720 -460.198775 -460.243505  32.247 -1839.594089 -1850.857248 -1861.525529 -1711.679517
94111    gdb_94112                 CC1COC(C1)OC=N       3.87641    0.898040    0.856200   2.9212   77.74 -0.2602  0.0267  0.2869  1443.5859  0.171114 -440.301233 -440.291993 -440.291049 -440.336201  33.210 -1885.400364 -1897.377000 -1908.638905 -1750.838589
94112    gdb_94113                 CC1COC(C1)OC=O       3.97801    0.880650    0.835350   4.3314   73.03 -0.2695  0.0087  0.2783  1437.0253  0.158807 -460.203875 -460.194804 -460.193859 -460.238724  32.265 -1836.578281 -1847.772414 -1858.440695 -1708.679397
94113    gdb_94114                 CC1COC(CC=O)C1       5.08889    0.754490    0.691440   4.0160   80.08 -0.2423 -0.0166  0.2257  1644.7661  0.181405 -424.248958 -424.239274 -424.238330 -424.285060  34.394 -2001.201502 -2013.788705 -2025.643605 -1860.973948
94114    gdb_94115                 CC1COC(CC=O)O1       4.75464    0.820380    0.753430   3.8840   73.21 -0.2496 -0.0205  0.2291  1519.3971  0.157206 -460.178220 -460.168787 -460.167842 -460.214128  32.808 -1820.479538 -1831.446512 -1842.114793 -1693.245185
94115    gdb_94116                 CC1OCC(CC=O)O1       3.81978    0.866860    0.744810   1.9984   73.02 -0.2525 -0.0264  0.2261  1506.1644  0.157324 -460.178660 -460.169176 -460.168232 -460.214963  32.806 -1820.755642 -1831.690613 -1842.359521 -1693.769155
94116    gdb_94117                 OC1CCC(C1)NC=O       3.19730    0.935040    0.864380   4.7609   76.80 -0.2456  0.0364  0.2821  1406.0475  0.171849 -440.323871 -440.314579 -440.313634 -440.359793  33.744 -1899.605912 -1911.549919 -1922.811195 -1765.642781
94117    gdb_94118                 OC1CCC(C1)OC=N       3.69536    0.867700    0.812680   2.8071   77.68 -0.2559  0.0226  0.2785  1468.0475  0.171040 -440.293320 -440.283917 -440.282973 -440.329577  33.781 -1880.434885 -1892.309238 -1903.571142 -1746.681969
94118    gdb_94119                 OC1CCC(C1)OC=O       3.65757    0.853070    0.768660   3.6532   73.21 -0.2705  0.0103  0.2807  1483.4890  0.158818 -460.197156 -460.187976 -460.187032 -460.233223  32.781 -1832.362048 -1843.487783 -1854.156691 -1705.227470
94119    gdb_94120                 OC1CCC(CC=O)C1       3.81667    0.794480    0.749540   1.8504   78.86 -0.2505 -0.0228  0.2277  1553.8934  0.181900 -424.248412 -424.238941 -424.237997 -424.284137  34.618 -2000.858882 -2013.579745 -2025.434645 -1860.394758
94120    gdb_94121                 OC1CCN(CC=O)C1       4.42053    0.801840    0.748820   3.6105   76.66 -0.2215 -0.0224  0.1991  1523.6769  0.170100 -440.284060 -440.274740 -440.273796 -440.319629  33.586 -1874.624152 -1886.550588 -1897.812492 -1740.439510
94121    gdb_94122                 OC1COC(C1)OC=N       4.98210    0.869680    0.819530   2.7036   70.58 -0.2650  0.0235  0.2885  1404.3535  0.147518 -476.223298 -476.214386 -476.213442 -476.258352  31.811 -1700.162217 -1710.566944 -1720.642856 -1578.769346
94122    gdb_94123                 OC1COC(C1)OC=O       5.06649    0.852570    0.804590   4.1931   65.87 -0.2719  0.0056  0.2775  1395.2452  0.135150 -496.125788 -496.117016 -496.116072 -496.160868  30.888 -1651.244753 -1660.848778 -1670.331694 -1536.605761
94123    gdb_94124                 OC1COC(CC=O)C1       3.36871    0.939100    0.892100   4.7718   72.33 -0.2370 -0.0125  0.2246  1359.0716  0.158111 -460.172345 -460.163169 -460.162225 -460.207396  32.916 -1816.792922 -1827.921167 -1838.590075 -1689.020795
94124    gdb_94125                CC1CCC1(C#C)C#C       1.87362    1.502060    1.281270   0.8667   87.77 -0.2517  0.0312  0.2829  1157.3028  0.156279 -348.678106 -348.668508 -348.667564 -348.711991  36.608 -1916.681060 -1927.546378 -1938.215286 -1788.945328
94125    gdb_94126                CC1CCC1(C#C)C#N       1.86892    1.518840    1.286770   4.1440   82.29 -0.2772  0.0110  0.2882  1132.3664  0.146032 -364.785490 -364.776232 -364.775288 -364.819276  34.472 -1835.461315 -1845.650806 -1855.726718 -1714.040834
94126    gdb_94127                CC1CCC1(C#N)C#N       1.90410    1.515240    1.299730   4.8165   77.13 -0.3192 -0.0101  0.3091  1106.7821  0.135748 -380.889794 -380.880902 -380.879958 -380.923394  32.406 -1752.308842 -1761.838822 -1771.321738 -1637.149018
94127    gdb_94128                CC1CNC1(C#C)C#N       1.90998    1.729610    1.180060   3.1582   79.07 -0.2578 -0.0054  0.2524  1109.9533  0.134705 -380.821555 -380.812461 -380.811517 -380.855167  33.673 -1709.488256 -1718.891478 -1728.374394 -1594.335962
94128    gdb_94129                CC1CNC1(C#N)C#N       1.93766    1.717890    1.192150   4.6317   73.74 -0.2774 -0.0276  0.2498  1085.5091  0.124292 -396.924626 -396.915852 -396.914907 -396.958142  31.706 -1625.562064 -1634.276909 -1643.166202 -1516.726904
94129    gdb_94130                CC1COC1(C#C)C#C       1.92410    1.581490    1.256930   2.0112   80.81 -0.2581 -0.0032  0.2549  1117.8882  0.132157 -384.594762 -384.585314 -384.584369 -384.629136  34.858 -1728.048717 -1737.230429 -1746.712717 -1613.734775
94130    gdb_94131                CC1COC1(C#C)C#N       1.92158    1.622560    1.246880   4.5393   75.35 -0.2827 -0.0243  0.2584  1093.9434  0.121803 -400.699484 -400.690347 -400.689403 -400.734017  32.795 -1645.158543 -1653.646230 -1662.536150 -1537.321749
94131    gdb_94132                CC1COC1(C#N)C#N       1.95417    1.603300    1.269610   5.1456   70.10 -0.3083 -0.0471  0.2611  1068.4370  0.111345 -416.800764 -416.791968 -416.791024 -416.834803  30.892 -1560.108483 -1567.920970 -1576.217894 -1458.339074
94132    gdb_94133                CC1NCC1(C#C)C#N       1.90121    1.548360    1.267910   3.3288   79.10 -0.2490  0.0065  0.2555  1112.3266  0.134651 -380.824022 -380.814881 -380.813937 -380.857767  33.673 -1711.036320 -1720.410050 -1729.892966 -1595.967485
94133    gdb_94134                CC1NCC1(C#N)C#N       1.93687    1.543600    1.283640   4.8340   74.00 -0.2662 -0.0152  0.2509  1086.1468  0.124325 -396.927553 -396.918775 -396.917831 -396.961089  31.630 -1627.398783 -1636.111118 -1645.001038 -1518.576173
94134    gdb_94135                CC1OCC1(C#C)C#C       1.93755    1.563330    1.226110   1.0200   80.41 -0.2569  0.0191  0.2759  1123.2878  0.132267 -384.598615 -384.589198 -384.588254 -384.632755  34.864 -1730.466509 -1739.667674 -1749.150590 -1616.005730
94135    gdb_94136                CC1OCC1(C#C)C#N       1.93497    1.578970    1.232620   3.0578   75.20 -0.2746 -0.0023  0.2723  1098.2236  0.121964 -400.704182 -400.695114 -400.694169 -400.738139  32.764 -1648.106580 -1656.637565 -1665.526858 -1539.908341
94136    gdb_94137                CC1OCC1(C#N)C#N       1.97043    1.573710    1.246550   2.9876   70.19 -0.2932 -0.0251  0.2680  1072.5082  0.111579 -416.806449 -416.797739 -416.796794 -416.840185  30.758 -1563.675872 -1571.542325 -1579.838621 -1461.716327
94137    gdb_94138                CN1CCC1(C#C)C#C       1.91632    1.570520    1.319790   0.8356   84.74 -0.2236  0.0147  0.2382  1114.6819  0.144440 -364.710139 -364.700654 -364.699710 -364.743928  35.641 -1788.177884 -1798.224931 -1808.300843 -1666.759285
94138    gdb_94139                CN1CCC1(C#C)C#N       1.95247    1.563740    1.336930   3.2068   79.50 -0.2427 -0.0044  0.2382  1088.6469  0.134145 -380.816813 -380.807654 -380.806709 -380.850482  33.588 -1706.512608 -1715.875042 -1725.357331 -1591.396082
94139    gdb_94140                CN1CCC1(C#N)C#N       1.93453    1.585620    1.342910   4.5118   74.11 -0.2619 -0.0270  0.2349  1065.4212  0.123747 -396.919689 -396.910842 -396.909898 -396.953244  31.625 -1622.464053 -1631.133089 -1640.023009 -1513.653364
94140    gdb_94141                NC1CCC1(C#N)C#N       1.93012    1.529440    1.318300   5.7556   73.96 -0.2637 -0.0077  0.2560  1077.0484  0.124742 -396.934574 -396.925746 -396.924801 -396.968055  32.202 -1631.804524 -1640.485484 -1649.374776 -1522.947400
94141    gdb_94142                NC1CNC1(C#C)C#N       1.91959    1.733130    1.186490   3.0187   76.57 -0.2504 -0.0075  0.2428  1085.2579  0.123899 -396.868643 -396.859658 -396.858714 -396.902293  33.249 -1590.432228 -1599.014669 -1607.904589 -1481.681153
94142    gdb_94143                NC1CNC1(C#N)C#N       1.95173    1.713610    1.198300   3.7724   71.53 -0.2677 -0.0290  0.2387  1061.9844  0.113421 -412.972155 -412.963483 -412.962539 -413.005726  31.356 -1506.782768 -1514.672439 -1522.969363 -1404.359494
94143    gdb_94144                NC1COC1(C#C)C#N       1.95206    1.594820    1.270390   4.3226   72.72 -0.2624 -0.0263  0.2361  1066.9707  0.111154 -416.747235 -416.738370 -416.737426 -416.780943  32.326 -1526.518554 -1534.287743 -1542.584667 -1424.541439
94144    gdb_94145                NC1COC1(C#N)C#N       1.97088    1.591730    1.306070   6.0096   67.09 -0.2766 -0.0449  0.2317  1039.4105  0.100360 -432.844981 -432.836332 -432.835388 -432.878490  30.743 -1439.250877 -1446.266428 -1453.970356 -1343.526262
94145    gdb_94146                OC1CCC1(C#C)C#C       1.95159    1.520530    1.292210   1.4591   80.78 -0.2500  0.0236  0.2736  1104.1497  0.133047 -384.605791 -384.596632 -384.595688 -384.639253  35.059 -1734.969514 -1744.332575 -1753.815491 -1620.083283
94146    gdb_94147                OC1CCC1(C#C)C#N       1.94333    1.537500    1.297940   4.5469   75.41 -0.2771  0.0035  0.2806  1079.6605  0.122842 -400.712164 -400.703370 -400.702426 -400.745456  32.911 -1653.115357 -1661.818280 -1670.708200 -1544.499824
94147    gdb_94148                OC1CCC1(C#N)C#N       1.97882    1.527490    1.310490   4.7081   70.37 -0.2995 -0.0165  0.2831  1056.6254  0.112403 -416.815290 -416.806798 -416.805854 -416.848488  30.965 -1569.223679 -1577.226929 -1585.523853 -1466.926534
94148    gdb_94149                OC1CNC1(C#C)C#C       1.93487    1.720030    1.191800   1.3536   77.64 -0.2419  0.0082  0.2501  1088.1248  0.121283 -400.640151 -400.630856 -400.629912 -400.674267  34.569 -1607.926552 -1616.315092 -1625.205012 -1499.828086
94149    gdb_94150                OC1CNC1(C#C)C#N       1.92866    1.747320    1.195500   3.1024   72.46 -0.2656 -0.0117  0.2540  1063.7018  0.111072 -416.745438 -416.736570 -416.735625 -416.779110  32.420 -1525.390920 -1533.158227 -1541.454523 -1423.391215
94150    gdb_94151                OC1CNC1(C#N)C#N       1.95492    1.730300    1.207130   4.6296   67.24 -0.2854 -0.0336  0.2518  1041.2385  0.100671 -432.847489 -432.838974 -432.838030 -432.881020  30.415 -1440.824670 -1447.924307 -1455.628235 -1345.113860
94151    gdb_94152                OC1COC1(C#C)C#C       1.99688    1.583170    1.284090   0.8727   74.04 -0.2629 -0.0117  0.2512  1063.8457  0.108841 -420.520895 -420.511920 -420.510976 -420.554488  33.343 -1545.363277 -1553.064067 -1561.360991 -1443.674188
94152    gdb_94153                OC1COC1(C#C)C#N       1.96977    1.633940    1.254980   3.7317   68.83 -0.2854 -0.0280  0.2574  1047.9007  0.098153 -436.622494 -436.613631 -436.612687 -436.656645  31.565 -1460.513392 -1467.395284 -1475.099211 -1365.551828
94153    gdb_94154                OC1COC1(C#N)C#N       2.00602    1.621510    1.270480   4.6435   63.72 -0.3091 -0.0507  0.2584  1023.7306  0.087747 -452.723335 -452.714861 -452.713917 -452.757082  29.587 -1375.187856 -1381.424668 -1388.535600 -1286.350152
94154    gdb_94155               CC(=O)C1(C)CCC1O       2.12432    1.493270    1.287450   3.4314   78.39 -0.2428 -0.0241  0.2186  1142.9550  0.180803 -424.243186 -424.233596 -424.232652 -424.277255  36.514 -1997.579520 -2010.225709 -2022.080609 -1856.076241
94155    gdb_94156               CC(=O)C1(C)NCC1O       2.04230    1.557080    1.315730   3.3070   74.90 -0.2259 -0.0282  0.1978  1113.7697  0.168559 -440.282040 -440.272129 -440.271184 -440.317465  36.282 -1873.356583 -1884.912162 -1896.173438 -1739.081580
94156    gdb_94157               CC(=O)C1(C)OCC1O       2.07456    1.571770    1.355570   1.6388   71.10 -0.2416 -0.0274  0.2142  1084.5003  0.155707 -460.166763 -460.156889 -460.155945 -460.202018  35.539 -1813.290167 -1823.980410 -1834.649318 -1685.646051
94157    gdb_94158               CC(=O)C1(O)CCC1O       2.17927    1.513780    1.299130   3.5713   71.44 -0.2385 -0.0286  0.2099  1099.1239  0.156419 -460.170087 -460.160463 -460.159519 -460.204582  35.849 -1815.376007 -1826.223127 -1836.892035 -1687.254984
94158    gdb_94159       CC1(CCC1[NH3+])C([O-])=O       2.24523    1.475630    1.196820   5.4951   74.62 -0.2467  0.0246  0.2713  1133.3395  0.171460 -440.311513 -440.302345 -440.301401 -440.345046  35.128 -1891.851156 -1903.872974 -1915.134878 -1756.388906
94159    gdb_94160               CC1(CCC1O)C(N)=O       2.36089    1.394160    1.164450   3.4623   74.78 -0.2424  0.0315  0.2739  1154.3709  0.169659 -440.313326 -440.303322 -440.302378 -440.348246  36.962 -1892.988830 -1904.486050 -1915.747954 -1758.396935
94160    gdb_94161       CC1([NH2+]CC1N)C([O-])=O       2.30119    1.418480    1.209820   5.9915   71.17 -0.2388  0.0216  0.2603  1124.9415  0.159680 -456.357160 -456.347918 -456.346974 -456.391094  34.505 -1771.890888 -1782.977090 -1793.645998 -1643.057643
94161    gdb_94162       CC1([NH2+]CC1O)C([O-])=O       2.36429    1.417070    1.202450   3.8054   67.50 -0.2470  0.0174  0.2644  1102.8924  0.147234 -476.239727 -476.230719 -476.229775 -476.273613  33.365 -1710.471562 -1720.816048 -1730.891960 -1588.345761
94162    gdb_94163       CC1(OCC1[NH3+])C([O-])=O       2.30609    1.476680    1.218040   6.1552   67.63 -0.2495  0.0146  0.2641  1095.5484  0.146721 -476.227139 -476.217926 -476.216982 -476.261076  34.068 -1702.572479 -1712.788326 -1722.864238 -1580.478680
94163    gdb_94164               CC1(OCC1O)C(N)=O       2.41469    1.416620    1.208130   1.7763   67.84 -0.2364  0.0291  0.2654  1102.7833  0.145963 -476.240856 -476.231268 -476.230324 -476.275524  35.071 -1711.180020 -1721.160551 -1731.236463 -1589.544930
94164    gdb_94165               CC1CCC1(C)C(C)=O       2.31506    1.278890    1.163600   2.4998   85.66 -0.2355 -0.0075  0.2280  1254.1069  0.203389 -388.312771 -388.302389 -388.301445 -388.348158  38.606 -2177.577967 -2191.504901 -2204.545794 -2023.786806
94165    gdb_94166               CC1CCC1(C)C(N)=O       2.30080    1.369790    1.151990   3.2688   81.84 -0.2365  0.0355  0.2720  1209.6589  0.192840 -404.384956 -404.374583 -404.373639 -404.420638  38.435 -2074.270533 -2087.313935 -2099.761831 -1927.041861
94166    gdb_94167       CC1CCC1([NH3+])C([O-])=O       2.35538    1.265420    1.249660   4.9736   74.50 -0.2465  0.0165  0.2630  1167.5250  0.171171 -440.316242 -440.307021 -440.306077 -440.350222  34.941 -1894.818646 -1906.807206 -1918.069110 -1759.636892
94167    gdb_94168               CC1CCC1(O)C(C)=O       2.35234    1.420500    1.168100   2.7803   78.58 -0.2382 -0.0100  0.2281  1181.0359  0.179614 -424.242018 -424.231962 -424.231018 -424.277076  37.444 -1996.846590 -2009.200359 -2021.055259 -1855.963917
94168    gdb_94169               CC1CCC1(O)C(N)=O       2.45885    1.413200    1.174040   3.0400   74.92 -0.2390  0.0365  0.2755  1150.0267  0.169641 -440.317003 -440.307147 -440.306202 -440.352128  36.894 -1895.296181 -1906.886272 -1918.147548 -1760.832925
94169    gdb_94170       CC1C[NH2+]C1(C)C([O-])=O       2.26861    1.414010    1.204960   4.9906   74.32 -0.2430  0.0209  0.2639  1151.2137  0.170779 -440.313686 -440.304428 -440.303484 -440.347633  34.656 -1893.214733 -1905.180075 -1916.441979 -1758.012272
94170    gdb_94171               CC1COC1(C)C(C)=O       2.31823    1.377800    1.178190   1.7858   78.24 -0.2305 -0.0130  0.2175  1194.4480  0.178986 -424.238879 -424.228481 -424.227537 -424.275510  37.202 -1994.876839 -2007.016000 -2018.870901 -1854.981237
94171    gdb_94172               CC1COC1(C)C(N)=O       2.33537    1.411300    1.204620   2.4818   74.64 -0.2306  0.0344  0.2651  1152.6380  0.169441 -440.314980 -440.305074 -440.304129 -440.350157  36.370 -1894.026730 -1905.585446 -1916.846722 -1759.596104
94172    gdb_94173       CC1[NH2+]CC1(C)C([O-])=O       2.43772    1.457740    1.177250   5.4829   74.39 -0.2535  0.0230  0.2764  1134.8290  0.171093 -440.308636 -440.299626 -440.298682 -440.341908  34.436 -1890.045813 -1902.166777 -1913.428681 -1754.419783
94173    gdb_94174       CC1[NH2+]CC1(N)C([O-])=O       2.47465    1.475080    1.194020   5.4241   71.19 -0.2408  0.0187  0.2595  1105.8467  0.160177 -456.356407 -456.347621 -456.346677 -456.389362  33.973 -1771.418374 -1782.790720 -1793.459628 -1641.970797
94174    gdb_94175       CC1[NH2+]CC1(O)C([O-])=O       2.53299    1.488890    1.200650   4.2519   67.77 -0.2677  0.0081  0.2758  1082.9499  0.147881 -476.243270 -476.234802 -476.233858 -476.276018  32.558 -1712.694827 -1723.378167 -1733.454079 -1589.854920
94175    gdb_94176               CC1OCC1(C)C(C)=O       2.41170    1.297170    1.152790   2.4395   78.40 -0.2442 -0.0179  0.2263  1212.0333  0.179178 -424.234374 -424.224032 -424.223087 -424.270262  37.044 -1992.049911 -2004.224213 -2016.078485 -1851.688070
94176    gdb_94177               CC1OCC1(C)C(N)=O       2.42793    1.325670    1.170720   3.3370   74.70 -0.2455  0.0248  0.2703  1172.3113  0.168783 -440.306809 -440.296545 -440.295601 -440.342690  36.803 -1888.899354 -1900.233421 -1911.495325 -1754.910495
94177    gdb_94178               CC1OCC1(N)C(N)=O       2.49559    1.285470    1.210570   3.9281   71.78 -0.2356  0.0227  0.2584  1149.6878  0.159092 -456.357568 -456.348076 -456.347132 -456.391913  35.443 -1772.146912 -1783.076236 -1793.745144 -1643.571573
94178    gdb_94179       CC1OCC1([NH3+])C([O-])=O       2.42712    1.359720    1.190620   4.6755   67.53 -0.2519  0.0076  0.2595  1122.4364  0.147051 -476.235566 -476.226440 -476.225496 -476.270029  33.350 -1707.860497 -1718.130937 -1728.206849 -1586.096768
94179    gdb_94180               CC1OCC1(O)C(C)=O       2.42805    1.346330    1.169060   3.0104   71.87 -0.2404 -0.0265  0.2140  1162.5823  0.155307 -460.161554 -460.151440 -460.150496 -460.197327  35.988 -1810.021473 -1820.561114 -1831.230022 -1682.702407
94180    gdb_94181               CC1OCC1(O)C(N)=O       2.50349    1.327140    1.202410   3.6740   68.19 -0.2449  0.0211  0.2661  1127.4818  0.145537 -476.238546 -476.228805 -476.227861 -476.273640  35.315 -1709.730474 -1719.614996 -1729.690908 -1588.362703
94181    gdb_94182        C[NH+]1CCC1(C)C([O-])=O       2.11630    1.570350    1.382140   9.4561   75.52 -0.1975  0.0168  0.2142  1080.6110  0.170782 -440.270750 -440.261412 -440.260468 -440.304955  34.776 -1866.272007 -1878.187148 -1889.449052 -1731.231443
94182    gdb_94183               NC(=O)C1(O)CCC1O       2.19476    1.566030    1.331500   3.6294   67.95 -0.2422  0.0179  0.2600  1054.6123  0.146981 -476.248168 -476.239112 -476.238168 -476.281643  34.765 -1715.768366 -1726.082731 -1736.158643 -1593.384658
94183    gdb_94184       [NH3+]C1(CCC1O)C([O-])=O       2.40584    1.335980    1.226160   4.0132   67.39 -0.2434  0.0166  0.2600  1111.1220  0.148002 -476.245776 -476.236987 -476.236043 -476.279408  33.330 -1714.267364 -1724.749275 -1734.825187 -1591.982175
94184    gdb_94185       NC1(CCC1[NH3+])C([O-])=O       2.38891    1.336230    1.222550   5.2692   71.02 -0.2369  0.0232  0.2601  1131.7509  0.160735 -456.365566 -456.356629 -456.355685 -456.399227  34.074 -1777.165729 -1788.443321 -1799.112229 -1648.161174
94185    gdb_94186       [NH3+]C1CCC1(O)C([O-])=O       2.45554    1.357050    1.219550   4.9830   67.43 -0.2482  0.0158  0.2641  1109.4788  0.148245 -476.249047 -476.240414 -476.239469 -476.282432  32.906 -1716.319946 -1726.899748 -1736.975032 -1593.879763
94186    gdb_94187                CC1(CCC1O)C1CC1       2.62351    1.230220    1.077640   1.3125   85.46 -0.2501  0.0779  0.3280  1264.6733  0.204960 -388.265470 -388.255773 -388.254829 -388.300215  37.354 -2147.896164 -2162.252942 -2175.293834 -1993.702142
94187    gdb_94188                CC1(CCC1O)C1CO1       2.58955    1.227720    1.186450   0.7874   78.00 -0.2544  0.0754  0.3298  1191.0756  0.181013 -424.192587 -424.183137 -424.182193 -424.226600  35.620 -1965.828192 -1978.562232 -1990.417132 -1824.289772
94188    gdb_94189                CC1(CCC1O)N1CC1       2.58235    1.256900    1.215210   1.9699   82.16 -0.2215  0.0756  0.2970  1192.6147  0.192857 -404.302741 -404.293233 -404.292288 -404.336613  36.548 -2022.679880 -2036.266077 -2048.713346 -1874.315417
94189    gdb_94190                CC1(OCC1O)C1CC1       2.69191    1.245330    1.115190   2.2031   78.49 -0.2397  0.0651  0.3048  1213.0078  0.180861 -424.190978 -424.181421 -424.180477 -424.225521  35.830 -1964.818530 -1977.485427 -1989.340327 -1823.612690
94190    gdb_94191                CC1(OCC1O)C1CN1       2.76775    1.273460    1.189060   2.0915   74.43 -0.2403  0.0582  0.2985  1153.5486  0.169891 -440.236109 -440.226725 -440.225781 -440.270278  34.738 -1844.534468 -1856.420743 -1867.682647 -1709.471313
94191    gdb_94192                CC1(OCC1O)C1CO1       2.71941    1.333440    1.226320   1.3366   71.07 -0.2477  0.0633  0.3110  1114.8583  0.156980 -460.116926 -460.107646 -460.106702 -460.151204  33.974 -1782.017001 -1793.079985 -1803.748893 -1653.759809
94192    gdb_94193                CC1CCC1(C)C1CC1       2.47885    1.177260    1.151330   0.1357   92.09 -0.2587  0.0872  0.3458  1303.4823  0.228673 -352.340730 -352.330976 -352.330032 -352.374782  38.406 -2331.455724 -2347.554467 -2361.781351 -2163.711900
94193    gdb_94194                CC1CCC1(C)C1CO1       2.57657    1.249690    1.087520   1.5889   85.39 -0.2596  0.0841  0.3437  1260.6853  0.204892 -388.264081 -388.254548 -388.253604 -388.298271  36.600 -2147.024554 -2161.484243 -2174.525135 -1992.482265
94194    gdb_94195                CC1CCC1(O)C1CC1       2.71533    1.276400    1.113550   1.2739   84.72 -0.2481  0.0693  0.3174  1238.6272  0.205058 -388.268705 -388.259259 -388.258314 -388.302472  37.169 -2149.926155 -2164.440438 -2177.480703 -1995.118430
94195    gdb_94196                CC1CCC1(O)C1CN1       2.81323    1.230600    1.120310   2.7789   81.53 -0.2331  0.0600  0.2931  1226.5001  0.194036 -404.312980 -404.303605 -404.302661 -404.346849  36.170 -2029.104945 -2042.774601 -2055.222497 -1880.738599
94196    gdb_94197                CC1CCC1(O)C1CO1       2.76417    1.282230    1.093250   1.4716   78.53 -0.2531  0.0765  0.3297  1210.0377  0.181472 -424.197976 -424.188839 -424.187895 -424.231757  35.045 -1969.209838 -1982.140289 -1993.995189 -1827.525836
94197    gdb_94198                CC1COC1(C)C1CC1       2.66328    1.246100    1.168910   1.6762   85.00 -0.2426  0.0853  0.3278  1237.7290  0.204585 -388.270585 -388.260898 -388.259954 -388.305135  36.841 -2151.105872 -2165.468926 -2178.509818 -1996.789486
94198    gdb_94199                CC1COC1(C)C1CN1       2.71235    1.266090    1.171300   2.8007   81.10 -0.2370  0.0754  0.3123  1206.1144  0.193752 -404.311304 -404.301829 -404.300885 -404.345603  35.708 -2028.053240 -2041.660145 -2054.108041 -1879.956723
94199    gdb_94200                CC1COC1(C)C1CO1       2.78834    1.246550    1.140550   3.0894   77.83 -0.2424  0.0789  0.3213  1203.6945  0.180593 -424.190637 -424.181182 -424.180237 -424.225072  35.084 -1964.604550 -1977.335452 -1989.189725 -1823.330938
94200    gdb_94201                CC1OCC1(C)C1CC1       2.70660    1.183430    1.065490   1.7255   85.12 -0.2396  0.0826  0.3221  1284.3930  0.204756 -388.263441 -388.253780 -388.252836 -388.298288  36.725 -2146.622948 -2161.002317 -2174.043209 -1992.492932
94201    gdb_94202                CC1OCC1(C)C1CO1       2.75258    1.204190    1.090190   1.5570   78.14 -0.2466  0.0836  0.3302  1228.7626  0.180891 -424.186839 -424.177406 -424.176461 -424.221597  34.921 -1962.221271 -1974.965978 -1986.820251 -1821.150345
94202    gdb_94203                CC1OCC1(C)N1CC1       2.76395    1.239810    1.110000   2.4314   82.27 -0.2319  0.0782  0.3100  1231.1002  0.192603 -404.297687 -404.288126 -404.287182 -404.332703  35.947 -2019.508450 -2033.061389 -2045.509285 -1871.861857
94203    gdb_94204                CC1OCC1(O)C1CC1       2.87801    1.208540    1.100600   0.7357   78.30 -0.2486  0.0564  0.3049  1225.6133  0.180919 -424.194891 -424.185406 -424.184462 -424.229498  35.619 -1967.273973 -1979.986050 -1991.840950 -1826.108293
94204    gdb_94205                CC1OCC1(O)C1CN1       2.92626    1.219850    1.106230   2.0640   74.60 -0.2417  0.0493  0.2910  1196.3719  0.169994 -440.235483 -440.226179 -440.225234 -440.269945  34.532 -1844.141647 -1856.078123 -1867.339400 -1709.262352
94205    gdb_94206                CC1OCC1(O)C1CO1       2.86132    1.231000    1.146830   1.5550   71.16 -0.2544  0.0541  0.3085  1166.9637  0.157052 -460.114171 -460.104976 -460.104032 -460.148477  33.820 -1780.288214 -1791.404536 -1802.073444 -1652.048592
94206    gdb_94207                OC1CCC1(O)C1CC1       2.71267    1.204850    1.141780   2.6614   77.85 -0.2446  0.0708  0.3154  1210.6402  0.181678 -424.199874 -424.190624 -424.189680 -424.233775  35.863 -1970.400850 -1983.260392 -1995.115292 -1828.792149
94207    gdb_94208                OC1CCC1(O)C1CN1       2.84430    1.288760    1.104260   3.4192   74.76 -0.2334  0.0562  0.2896  1175.9023  0.170744 -440.241433 -440.232383 -440.231439 -440.275262  34.524 -1847.875326 -1859.971189 -1871.233093 -1712.598818
94208    gdb_94209                OC1CCC1(O)C1CO1       2.89436    1.281770    1.100150   2.5919   71.19 -0.2475  0.0669  0.3145  1160.5372  0.158433 -460.125520 -460.116892 -460.115948 -460.158849  33.247 -1787.409813 -1798.881933 -1809.550841 -1658.557115
94209    gdb_94210                 CC1(CC#C)CCC1O       3.09856    1.043750    0.960010   1.7207   84.08 -0.2512  0.0517  0.3030  1321.9133  0.179822 -387.048883 -387.038848 -387.037904 -387.083510  37.956 -2012.328492 -2024.696067 -2036.550967 -1871.431386
94210    gdb_94211                 CC1(CC#C)OCC1O       3.29779    1.057010    0.979750   2.6955   77.34 -0.2436  0.0478  0.2914  1273.8226  0.155674 -422.972111 -422.962177 -422.961232 -423.007053  36.418 -1827.820138 -1838.473358 -1849.141639 -1700.235635
94211    gdb_94212                 CC1(CC#N)CCC1O       3.09896    1.047990    0.963110   4.8457   78.98 -0.2702  0.0328  0.3029  1292.4173  0.169657 -403.158075 -403.148423 -403.147478 -403.192537  35.809 -1932.243283 -1943.962014 -1955.223290 -1797.620012
94212    gdb_94213                 CC1(CC#N)NCC1O       3.26169    1.088040    0.984360   2.7502   75.49 -0.2431  0.0214  0.2645  1243.6768  0.158505 -419.198666 -419.189248 -419.188304 -419.232970  34.889 -1809.110330 -1820.086717 -1830.755625 -1680.765286
94213    gdb_94214                 CC1(CC#N)OCC1O       3.30607    1.062100    0.983190   6.0362   72.23 -0.2624  0.0281  0.2905  1243.9389  0.145470 -439.080416 -439.070856 -439.069912 -439.115208  34.297 -1747.178329 -1757.177057 -1767.252969 -1625.877074
94214    gdb_94215                 CC1CCC1(C)CC#C       3.02580    1.031380    0.950310   0.7055   91.25 -0.2557  0.0518  0.3074  1379.3505  0.203515 -351.123064 -351.112895 -351.111951 -351.157717  39.037 -2195.210970 -2209.272191 -2222.313083 -2041.215241
94215    gdb_94216                 CC1CCC1(C)CC#N       3.02660    1.034850    0.952890   4.1065   86.07 -0.2962  0.0326  0.3288  1350.1446  0.193349 -367.232341 -367.222544 -367.221600 -367.266864  36.902 -2115.179099 -2128.584574 -2141.032470 -1967.479168
94216    gdb_94217                 CC1CCC1(O)CC#C       3.14876    1.073180    0.974200   1.0096   84.54 -0.2517  0.0415  0.2933  1316.9181  0.179939 -387.054148 -387.044252 -387.043308 -387.088661  37.710 -2015.632327 -2028.087125 -2039.942025 -1874.663685
94217    gdb_94218                 CC1CCC1(O)CC#N       3.15153    1.075480    0.975600   3.2816   79.38 -0.2743  0.0237  0.2980  1289.8473  0.169636 -403.162200 -403.152641 -403.151697 -403.196600  35.683 -1934.831758 -1946.608847 -1957.870751 -1800.169581
94218    gdb_94219                 CC1COC1(C)CC#C       3.23153    1.042900    0.970070   2.1552   84.29 -0.2411  0.0485  0.2896  1331.7430  0.179424 -387.048385 -387.038294 -387.037350 -387.083455  37.499 -2012.015992 -2024.348427 -2036.203327 -1871.396873
94219    gdb_94220                 CC1COC1(C)CC#N       3.24258    1.048030    0.973530   5.4323   79.08 -0.2594  0.0287  0.2881  1301.5362  0.169237 -403.156910 -403.147182 -403.146238 -403.191909  35.377 -1931.512235 -1943.183275 -1954.445179 -1797.225937
94220    gdb_94221                 CC1OCC1(C)CC#C       3.23696    1.026550    0.954020   1.4471   83.95 -0.2446  0.0456  0.2902  1336.7420  0.179634 -387.046244 -387.036182 -387.035238 -387.081417  37.293 -2010.672495 -2023.023128 -2034.878028 -1870.118010
94221    gdb_94222                 CC1OCC1(C)CC#N       3.24070    1.027460    0.955430   3.3225   78.90 -0.2576  0.0253  0.2829  1309.1298  0.169369 -403.154346 -403.144644 -403.143700 -403.189355  35.211 -1929.903302 -1941.590657 -1952.852561 -1795.623279
94222    gdb_94223                 CC1OCC1(N)CC#N       3.35372    1.069870    0.969770   2.7804   75.28 -0.2545  0.0213  0.2758  1265.2189  0.158562 -419.201131 -419.191651 -419.190707 -419.235519  34.798 -1810.657139 -1821.594621 -1832.263529 -1682.364807
94223    gdb_94224                 CC1OCC1(O)CC#C       3.40569    1.072410    0.978370   1.9330   77.15 -0.2474  0.0326  0.2801  1270.5018  0.156055 -422.976330 -422.966615 -422.965671 -423.011071  35.947 -1830.467598 -1841.258243 -1851.927151 -1702.756967
94224    gdb_94225                 CC1OCC1(O)CC#N       3.40584    1.076030    0.980560   2.0931   72.06 -0.2618  0.0133  0.2752  1242.9691  0.145598 -439.082871 -439.073439 -439.072495 -439.117636  34.022 -1748.718863 -1758.797913 -1768.873825 -1627.400666
94225    gdb_94226                 CN1CCC1(C)CC#N       2.47485    1.317020    1.123740   3.8634   83.04 -0.2190  0.0301  0.2491  1197.3292  0.181396 -383.268722 -383.259030 -383.258085 -383.302857  36.122 -1989.404333 -2001.986516 -2013.840788 -1847.838302
94226    gdb_94227                 OC1CCC1(O)CC#C       3.21382    1.085840    0.986100   2.1709   77.03 -0.2496  0.0365  0.2861  1259.0625  0.156766 -422.982527 -422.973058 -422.972114 -423.016610  36.206 -1834.356272 -1845.301284 -1855.970192 -1706.232739
94227    gdb_94228                 OC1CCC1(O)CC#N       3.22296    1.085800    0.985800   2.0794   71.97 -0.2655  0.0199  0.2854  1233.6494  0.146489 -439.089984 -439.080863 -439.079918 -439.123925  34.166 -1753.182335 -1763.456540 -1773.531824 -1631.347070
94228    gdb_94229                 CC1(CC=O)CCC1O       3.02039    0.985760    0.900530   3.9224   79.12 -0.2435 -0.0188  0.2247  1370.7503  0.179640 -424.225224 -424.215138 -424.214194 -424.260639  36.807 -1986.308203 -1998.643148 -2010.498048 -1845.649551
94229    gdb_94230                 CC1(CC=O)OCC1O       3.23765    0.998670    0.918490   4.4234   72.18 -0.2437 -0.0207  0.2230  1318.9939  0.155515 -460.150338 -460.140306 -460.139361 -460.186184  35.312 -1802.983332 -1813.574429 -1824.242709 -1675.710074
94230    gdb_94231                 CC1(CCC1O)NC=O       2.95895    1.131160    1.036860   2.3547   75.44 -0.2458  0.0290  0.2748  1235.9283  0.169799 -440.302310 -440.292726 -440.291782 -440.336597  35.842 -1886.076191 -1897.836965 -1909.098869 -1751.087082
94231    gdb_94232                 CC1(CCC1O)OC=N       2.99563    1.033130    0.962460   2.4173   77.52 -0.2555  0.0246  0.2802  1322.0468  0.168973 -440.274052 -440.264355 -440.263410 -440.308598  35.873 -1868.344042 -1880.033907 -1891.295183 -1733.517458
94232    gdb_94233                 CC1(CCC1O)OC=O       2.99246    1.027520    0.959850   2.9879   72.52 -0.2656  0.0072  0.2728  1299.4043  0.156740 -460.177110 -460.167598 -460.166654 -460.211409  34.885 -1819.783003 -1830.700404 -1841.369312 -1691.538988
94233    gdb_94234                 CC1CCC1(C)CC=O       2.93014    0.979400    0.894600   2.8587   86.16 -0.2433 -0.0192  0.2241  1425.4838  0.203515 -388.299412 -388.289246 -388.288302 -388.334718  37.805 -2169.195074 -2183.257551 -2196.298443 -2015.353085
94234    gdb_94235                 CC1CCC1(C)NC=O       2.90322    1.122720    1.030050   3.6710   82.87 -0.2437  0.0327  0.2763  1290.1306  0.193072 -404.375455 -404.365509 -404.364565 -404.410110  37.212 -2068.308570 -2081.619918 -2094.067814 -1920.435446
94235    gdb_94236                 CC1CCC1(C)OC=O       2.86556    1.032160    0.960560   4.2651   79.73 -0.2670  0.0105  0.2775  1348.4474  0.180280 -424.250771 -424.241033 -424.240089 -424.285192  36.115 -2002.339176 -2014.892493 -2026.747393 -1861.056780
94236    gdb_94237                 CC1CCC1(O)CC=O       2.98993    1.120570    1.028460   2.5950   78.93 -0.2518 -0.0343  0.2175  1273.1166  0.180197 -424.234747 -424.225135 -424.224191 -424.269122  36.075 -1992.283972 -2004.916355 -2016.771255 -1850.972710
94237    gdb_94238                 CC1COC1(C)CC=O       3.16395    0.989270    0.912910   3.6729   78.98 -0.2421 -0.0203  0.2218  1375.2548  0.179394 -424.226438 -424.216283 -424.215339 -424.262534  36.323 -1987.069999 -1999.361646 -2011.216546 -1846.838681
94238    gdb_94239                 CC1OCC1(C)CC=O       3.16038    0.962930    0.892160   1.2616   79.05 -0.2523 -0.0276  0.2247  1388.4618  0.179374 -424.222199 -424.212105 -424.211161 -424.257981  36.201 -1984.409989 -1996.739913 -2008.594813 -1843.981632
94239    gdb_94240                 CC1OCC1(C)NC=O       3.08198    1.125960    1.048400   3.6707   75.74 -0.2505  0.0226  0.2732  1239.8049  0.169136 -440.297616 -440.287824 -440.286880 -440.332454  35.513 -1883.130664 -1894.760915 -1906.022819 -1748.487313
94240    gdb_94241                 CC1OCC1(C)OC=N       3.08395    1.021220    0.964410   2.6910   77.70 -0.2560  0.0169  0.2729  1332.6457  0.168521 -440.267735 -440.257974 -440.257030 -440.302588  35.409 -1864.380067 -1876.029772 -1887.291676 -1729.746129
94241    gdb_94242                 CC1OCC1(C)OC=O       3.07603    1.017330    0.962470   3.0903   72.74 -0.2636 -0.0010  0.2626  1309.3907  0.156245 -460.170532 -460.160953 -460.160009 -460.205121  34.439 -1815.655248 -1826.530607 -1837.199515 -1687.593212
94242    gdb_94243                 CC1OCC1(O)CC=O       3.21348    1.118730    1.034050   2.6416   71.56 -0.2481 -0.0438  0.2043  1226.6923  0.156360 -460.156797 -460.147365 -460.146421 -460.191567  34.305 -1807.036412 -1818.004015 -1828.672923 -1679.087955
94243    gdb_94244                 OC1CCC1(O)CC=O       3.14198    1.001970    0.919140   2.5498   72.10 -0.2403 -0.0220  0.2184  1318.8309  0.156396 -460.157212 -460.147450 -460.146506 -460.192767  35.173 -1807.296829 -1818.057353 -1828.726261 -1679.840965
94244    gdb_94245                CC1CCC1(C=O)C#C       1.95603    1.457210    1.289330   2.2271   82.39 -0.2490 -0.0318  0.2172  1143.5525  0.156464 -385.859668 -385.850127 -385.849183 -385.893969  35.336 -1893.936996 -1904.837455 -1915.506363 -1766.206284
94245    gdb_94246                CC1CCC1(C=O)C#N       1.96362    1.465760    1.300170   3.1163   76.83 -0.2737 -0.0520  0.2217  1116.5455  0.146245 -401.966033 -401.956844 -401.955900 -402.000159  33.241 -1812.077820 -1822.309981 -1832.385893 -1690.614668
94246    gdb_94247                CC1CNC1(C=O)C#N       2.03275    1.629420    1.176790   4.7449   73.21 -0.2600 -0.0528  0.2072  1104.6482  0.134632 -418.001165 -417.991969 -417.991025 -418.035787  32.601 -1685.519294 -1694.857883 -1704.340799 -1570.744761
94247    gdb_94248                CC1COC1(C=O)C#C       1.98109    1.618880    1.228610   2.0596   75.22 -0.2470 -0.0396  0.2075  1102.8844  0.131951 -421.774793 -421.765223 -421.764279 -421.810101  33.831 -1704.343937 -1713.448465 -1722.931381 -1590.360065
94248    gdb_94249                CC1COC1(C=O)C#N       2.03216    1.508860    1.300060   4.1210   69.75 -0.2705 -0.0624  0.2081  1076.5580  0.121790 -437.877668 -437.868568 -437.867624 -437.912240  31.726 -1620.294754 -1628.805031 -1637.694951 -1512.226409
94249    gdb_94250                CC1NCC1(C=O)C#N       1.93555    1.507320    1.286000   3.0657   73.75 -0.2515 -0.0529  0.1985  1100.6498  0.134836 -418.003568 -417.994494 -417.993550 -418.037716  32.444 -1687.027199 -1696.442344 -1705.925260 -1571.955226
94250    gdb_94251                CC1OCC1(C=O)C#C       2.00967    1.500330    1.254560   2.6391   75.30 -0.2562 -0.0427  0.2135  1108.6753  0.132378 -421.779743 -421.770369 -421.769425 -421.814322  33.631 -1707.450106 -1716.677626 -1726.160542 -1593.008780
94251    gdb_94252                CC1OCC1(C=O)C#N       2.01866    1.514580    1.262330   1.8246   69.99 -0.2761 -0.0641  0.2120  1081.4754  0.122122 -437.884116 -437.875112 -437.874168 -437.918457  31.555 -1624.340932 -1632.911450 -1641.801370 -1516.127632
94252    gdb_94253                CN1CCC1(C=O)C#C       1.88126    1.626960    1.244310   2.8837   79.55 -0.2250 -0.0297  0.1953  1120.1981  0.144389 -401.892279 -401.882679 -401.881735 -401.926872  34.528 -1765.796521 -1775.770776 -1785.846688 -1644.626415
94253    gdb_94254                CN1CCC1(C=O)C#N       1.91109    1.617300    1.260340   3.1521   74.13 -0.2449 -0.0509  0.1940  1094.4914  0.134057 -417.997123 -417.987849 -417.986904 -418.031587  32.528 -1682.982903 -1692.272546 -1701.754835 -1568.109223
94254    gdb_94255                OC1CCC1(C=O)C#C       2.16620    1.441020    1.311770   2.5963   75.40 -0.2514 -0.0450  0.2064  1083.2437  0.133732 -421.788600 -421.779717 -421.778773 -421.821995  33.385 -1713.007954 -1722.543580 -1732.026496 -1597.823657
94255    gdb_94256                OC1CCC1(C=O)C#N       2.17465    1.449590    1.317130   3.4457   69.96 -0.2763 -0.0649  0.2115  1057.8561  0.123425 -437.893964 -437.885419 -437.884475 -437.927198  31.342 -1630.520641 -1639.379185 -1648.269105 -1521.612689
94256    gdb_94257                OC1CNC1(C=O)C#C       2.20513    1.562780    1.228610   3.1641   72.13 -0.2408 -0.0511  0.1897  1064.6693  0.121775 -437.821882 -437.812920 -437.811976 -437.855745  32.949 -1585.288537 -1593.885410 -1602.775330 -1476.775288
94257    gdb_94258                OC1CNC1(C=O)C#N       2.10579    1.619490    1.176160   5.2058   66.51 -0.2653 -0.0563  0.2090  1062.5674  0.111294 -453.923931 -453.915174 -453.914230 -453.957819  31.163 -1500.721031 -1508.557364 -1516.854288 -1398.600844
94258    gdb_94259                OC1COC1(C=O)C#C       2.20065    1.484740    1.322960   1.5859   68.82 -0.2542 -0.0599  0.1943  1041.9180  0.109445 -457.702768 -457.694035 -457.693091 -457.736299  31.808 -1522.814368 -1530.666388 -1538.963312 -1420.830351
94259    gdb_94260                OC1COC1(C=O)C#N       2.21575    1.490210    1.326340   2.5283   63.18 -0.2778 -0.0831  0.1947  1018.1324  0.099006 -473.804232 -473.795815 -473.794871 -473.837638  29.851 -1437.879770 -1445.040903 -1452.744831 -1342.194688
94260    gdb_94261                CC1CCC1(C=O)C=O       1.92975    1.466140    1.260150   2.4681   77.02 -0.2528 -0.0515  0.2012  1141.3392  0.156526 -423.036605 -423.027092 -423.026148 -423.071429  34.053 -1868.290703 -1879.208105 -1889.877013 -1740.632155
94261    gdb_94262                CC1CNC1(C=O)C=O       1.94419    1.724960    1.162700   2.0916   73.32 -0.2384 -0.0550  0.1834  1111.3768  0.145385 -439.079833 -439.070523 -439.069579 -439.114288  33.159 -1746.812491 -1756.968097 -1767.044009 -1625.299766
94262    gdb_94263                CC1COC1(C=O)C=O       1.93084    1.594030    1.322120   3.2538   69.28 -0.2478 -0.0609  0.1869  1075.9549  0.131847 -458.954219 -458.944649 -458.943704 -458.990114  32.706 -1680.259514 -1689.363415 -1698.845703 -1566.387966
94263    gdb_94264                CC1OCC1(C=O)C=O       1.98965    1.547500    1.217620   2.7005   70.06 -0.2641 -0.0644  0.1997  1101.7934  0.132532 -458.955492 -458.946193 -458.945249 -458.990460  32.331 -1681.058333 -1690.332288 -1699.815204 -1566.605084
94264    gdb_94265                CN1CCC1(C=O)C=O       2.15327    1.456810    1.285520   2.2245   73.66 -0.2192 -0.0496  0.1696  1101.0486  0.144537 -439.070209 -439.060699 -439.059755 -439.104819  33.365 -1740.773344 -1750.803448 -1760.879360 -1619.357883
94265    gdb_94266                OC1CCC1(C=O)C=O       2.20028    1.451790    1.287300   1.7337   69.60 -0.2603 -0.0582  0.2022  1071.1403  0.133494 -458.964849 -458.955831 -458.954887 -458.999358  32.284 -1686.929935 -1696.380220 -1705.863136 -1572.188659
94266    gdb_94267                OC1CNC1(C=O)C=O       1.91551    1.772030    1.169650   2.3873   66.93 -0.2448 -0.0568  0.1880  1069.1849  0.121790 -475.002590 -474.993492 -474.992548 -475.037445  31.887 -1562.008580 -1570.519485 -1579.409405 -1453.861797
94267    gdb_94268                OC1COC1(C=O)C=O       2.33537    1.494010    1.260250   1.6536   63.28 -0.2570 -0.0756  0.1814  1034.2622  0.108911 -494.875315 -494.866378 -494.865434 -494.910269  30.831 -1494.413311 -1502.136692 -1510.433616 -1393.066215
94268    gdb_94269                CC1CCC11C2CC1C2       2.86948    1.496640    1.217870   0.1112   89.39 -0.2725  0.0863  0.3588  1139.4526  0.207197 -351.097482 -351.089317 -351.088373 -351.129955  33.281 -2179.158034 -2194.476784 -2207.517676 -2023.794336
94269    gdb_94270                CC1CCC11C2CC1O2       2.94085    1.483260    1.205160   1.9614   81.91 -0.2296  0.0783  0.3079  1110.4846  0.182444 -387.009087 -387.000958 -387.000014 -387.041714  32.328 -1987.356144 -2000.919751 -2012.774651 -1845.204020
94270    gdb_94271                CC1COC11C2CC1C2       2.92304    1.570740    1.237900   1.6227   82.37 -0.2348  0.0850  0.3197  1089.3500  0.183393 -387.027540 -387.019557 -387.018613 -387.060183  31.669 -1998.935567 -2012.590790 -2024.445690 -1856.793483
94271    gdb_94272                CC1COC11C2CC1O2       2.98821    1.559320    1.223090   3.5347   75.03 -0.2346  0.0696  0.3043  1061.5086  0.158602 -422.934006 -422.926116 -422.925172 -422.966565  30.675 -1803.908907 -1815.844756 -1826.513664 -1674.829051
94272    gdb_94273                CC1OCC11C2CC1C2       2.97029    1.510540    1.202950   1.7861   82.14 -0.2401  0.0868  0.3270  1102.7070  0.183200 -387.021550 -387.013554 -387.012610 -387.054119  31.658 -1995.176788 -2008.823854 -2020.678754 -1852.988269
94273    gdb_94274                CC1OCC11C2CC1O2       3.04383    1.497780    1.190010   1.9759   74.80 -0.2414  0.0744  0.3158  1073.6832  0.158535 -422.931924 -422.923999 -422.923055 -422.964552  30.663 -1802.602434 -1814.516320 -1825.185228 -1673.565875
94274    gdb_94275                CC1OCC11C2CN1C2       3.02909    1.551390    1.229670   2.4434   78.63 -0.2362  0.0763  0.3125  1069.0078  0.171587 -403.048013 -403.040168 -403.039224 -403.080342  30.873 -1863.178387 -1876.031027 -1887.292931 -1727.216640
94275    gdb_94276                CN1CCC11C2CC1O2       2.93950    1.604930    1.211200   1.8068   79.58 -0.2115  0.0770  0.2885  1072.0008  0.170881 -403.046587 -403.038619 -403.037675 -403.078888  31.423 -1862.283560 -1875.059015 -1886.320919 -1726.304242
94276    gdb_94277                OC1CCC11C2CC1C2       2.78965    1.600660    1.207760   1.3517   82.43 -0.2486  0.0713  0.3198  1088.5203  0.184055 -387.024108 -387.016317 -387.015373 -387.056125  31.921 -1996.781956 -2010.557661 -2022.412561 -1854.247052
94277    gdb_94278                OC1CCC11C2CC1O2       2.85080    1.589180    1.198030   1.2210   74.99 -0.2313  0.0605  0.2919  1057.7345  0.159249 -422.935344 -422.927597 -422.926652 -422.967424  30.998 -1804.748514 -1816.774097 -1827.442377 -1675.368081
94278    gdb_94279                OC1CCC11C2CN1C2       2.85085    1.635120    1.232410   2.5023   78.89 -0.2280  0.0611  0.2891  1056.6945  0.172304 -403.051739 -403.044043 -403.043098 -403.083679  31.202 -1865.516486 -1878.462624 -1889.723901 -1729.310638
94279    gdb_94280                OC1CNC11C2CC1O2       3.10183    1.503890    1.230180   1.2822   71.60 -0.2281  0.0686  0.2968  1037.7867  0.147877 -438.977052 -438.969378 -438.968434 -439.009271  30.293 -1682.316488 -1693.498699 -1703.574611 -1559.400653
94280    gdb_94281                OC1COC11C2CC1C2       2.93080    1.638600    1.253470   2.2673   75.79 -0.2380  0.0607  0.2987  1034.7687  0.159828 -422.950328 -422.942589 -422.941645 -422.982604  30.496 -1814.151109 -1826.181712 -1836.850620 -1684.893668
94281    gdb_94282                OC1COC11C2CC1N2       2.96631    1.629600    1.244070   3.6126   72.21 -0.2290  0.0539  0.2829  1018.9830  0.148427 -438.983822 -438.976156 -438.975212 -439.016078  29.836 -1686.564724 -1697.751955 -1707.827867 -1563.672107
94282    gdb_94283                OC1COC11C2CC1O2       3.00083    1.626920    1.242240   4.2122   68.42 -0.2333  0.0504  0.2837  1005.1924  0.135004 -458.856700 -458.849053 -458.848109 -458.888955  29.503 -1619.065464 -1629.376064 -1638.858980 -1502.909783
94283    gdb_94284                CC1CCC11C2CCC12       2.78842    1.407290    1.179760   0.1431   89.27 -0.2384  0.0832  0.3216  1179.3710  0.206792 -351.117386 -351.108822 -351.107878 -351.150351  34.108 -2191.647974 -2206.716347 -2219.757239 -2036.593010
94284    gdb_94285                CC1CCC11C2COC12       2.87460    1.420710    1.192340   1.5591   82.20 -0.2272  0.0772  0.3043  1133.7882  0.182721 -387.032266 -387.023941 -387.022996 -387.065089  32.542 -2001.901175 -2015.341790 -2027.196062 -1859.872043
94285    gdb_94286                CC1COC11C2CCC12       2.82272    1.460060    1.183470   1.5829   81.99 -0.2201  0.0709  0.2909  1135.4046  0.182635 -387.039023 -387.030560 -387.029616 -387.072426  32.661 -2006.141253 -2019.495272 -2031.350172 -1864.476076
94286    gdb_94287                CC1COC11C2COC12       2.92948    1.465230    1.195830   1.4471   74.84 -0.2150  0.0580  0.2730  1090.9601  0.158639 -422.951411 -422.943234 -422.942290 -422.984457  31.063 -1814.830702 -1826.586455 -1837.255363 -1686.056442
94287    gdb_94288                CC1OCC11C2CCC12       2.87771    1.426200    1.168460   1.9388   81.98 -0.2384  0.0799  0.3183  1138.3445  0.182837 -387.040331 -387.031962 -387.031018 -387.073329  32.457 -2006.962035 -2020.375040 -2032.229940 -1865.042717
94288    gdb_94289                CC1OCC11C2CCN12       2.89941    1.483010    1.202180   2.3329   78.26 -0.2353  0.0734  0.3086  1098.4124  0.171201 -403.080267 -403.072064 -403.071120 -403.113030  31.643 -1883.418063 -1896.046054 -1907.307958 -1747.728654
94289    gdb_94290                CC1OCC11C2COC12       2.98467    1.430980    1.177200   2.0697   74.92 -0.2356  0.0665  0.3022  1095.3791  0.158730 -422.953458 -422.945314 -422.944370 -422.986396  30.900 -1816.115212 -1827.891674 -1838.560582 -1687.273182
94290    gdb_94291                OC1CCC11C2CCC12       2.77110    1.501160    1.186530   1.4852   82.22 -0.2324  0.0760  0.3084  1121.0843  0.183412 -387.044534 -387.036239 -387.035295 -387.077438  32.831 -2009.599455 -2023.058896 -2034.913796 -1867.621151
94291    gdb_94292                OC1CCC11C2CCN12       2.78794    1.563260    1.222880   1.6526   78.56 -0.2293  0.0661  0.2954  1080.6524  0.171803 -403.085619 -403.077521 -403.076577 -403.118128  32.000 -1886.776491 -1899.470371 -1910.732275 -1750.927695
94292    gdb_94293                OC1CCC11C2COC12       2.88354    1.502990    1.195840   2.8438   75.08 -0.2266  0.0695  0.2961  1078.3369  0.159232 -422.957982 -422.949877 -422.948933 -422.991041  31.302 -1818.954063 -1830.754997 -1841.423905 -1690.187961
94293    gdb_94294                OC1COC11C2CCC12       2.87518    1.519800    1.210710   2.2319   75.44 -0.2233  0.0586  0.2819  1075.5586  0.158981 -422.962027 -422.953790 -422.952845 -422.995080  31.527 -1821.492337 -1833.210440 -1843.878721 -1692.722470
94294    gdb_94295                OC1COC11C2COC12       2.97596    1.533830    1.226380   1.8915   68.20 -0.2168  0.0520  0.2689  1029.0562  0.134934 -458.874328 -458.866339 -458.865395 -458.907198  29.960 -1630.127192 -1640.223185 -1649.706101 -1514.357430
94295    gdb_94296               CC1CCC11CC(=N)O1       3.13167    1.211480    1.038880   2.9941   80.87 -0.2549  0.0317  0.2865  1227.2719  0.170848 -403.150839 -403.142295 -403.141350 -403.184088  33.026 -1927.702628 -1940.116638 -1951.377915 -1792.318189
94296    gdb_94297               CC1CCC11CC(=O)C1       3.10856    1.127150    0.993340   3.0519   83.04 -0.2383 -0.0161  0.2221  1277.9891  0.181154 -387.094981 -387.086083 -387.085139 -387.128889  34.312 -2041.255402 -2054.336454 -2066.191354 -1899.907117
94297    gdb_94298               CC1CCC11CC(=O)N1       3.12730    1.173330    1.011050   3.9208   80.04 -0.2457  0.0383  0.2841  1241.4364  0.170864 -403.170812 -403.162107 -403.161163 -403.204268  33.544 -1940.235865 -1952.548847 -1963.810751 -1804.981320
94298    gdb_94299               CC1CCC11CC(=O)O1       3.14947    1.211600    1.037290   4.2768   75.57 -0.2711  0.0143  0.2854  1204.8236  0.158849 -423.055599 -423.047232 -423.046288 -423.088712  32.001 -1880.209609 -1891.846136 -1902.515044 -1751.477393
94299    gdb_94300               CC1COC11CC(=O)C1       3.11891    1.187560    1.019210   3.1322   75.62 -0.2358 -0.0224  0.2134  1216.1374  0.157175 -423.020382 -423.011670 -423.010726 -423.054592  32.737 -1858.110625 -1869.530661 -1880.199569 -1730.066786
94300    gdb_94301               CC1OCC11CC(=N)O1       3.44189    1.169220    1.026210   1.1543   73.58 -0.2600  0.0210  0.2810  1198.4957  0.146835 -439.070412 -439.062060 -439.061116 -439.103756  31.350 -1740.900729 -1751.657488 -1761.733400 -1618.690841
94301    gdb_94302               CC1OCC11CC(=O)C1       3.40169    1.095470    0.976400   1.3681   75.71 -0.2453 -0.0268  0.2185  1248.9970  0.157109 -423.017448 -423.008691 -423.007747 -423.051882  32.643 -1856.269513 -1867.661312 -1878.330220 -1728.366236
94302    gdb_94303               CC1OCC11CC(=O)N1       3.43511    1.133230    0.996590   2.0716   72.80 -0.2527  0.0283  0.2811  1213.1450  0.146780 -439.091744 -439.083194 -439.082250 -439.125391  31.906 -1754.286751 -1764.919263 -1774.995175 -1632.266998
94303    gdb_94304               CC1OCC11CC(=O)O1       3.46140    1.168950    1.024950   2.7856   68.43 -0.2643  0.0026  0.2669  1175.8078  0.134830 -458.974618 -458.966443 -458.965499 -459.007824  30.327 -1693.060070 -1703.039346 -1712.522262 -1577.501150
94304    gdb_94305               OC1CCC11CC(=N)O1       3.23990    1.234250    1.060400   3.9723   73.99 -0.2552  0.0343  0.2894  1168.5324  0.147207 -439.075815 -439.067459 -439.066514 -439.108890  31.898 -1744.291160 -1755.045409 -1765.120694 -1621.912472
94305    gdb_94306               OC1CCC11CC(=O)C1       3.18345    1.135530    1.005130   2.9215   75.94 -0.2418 -0.0188  0.2230  1224.8511  0.157908 -423.021765 -423.013215 -423.012271 -423.055263  32.943 -1858.978470 -1870.500163 -1881.169071 -1730.487844
94306    gdb_94307               OC1CCC11CC(=O)N1       3.22638    1.199200    1.033970   5.0891   73.19 -0.2443  0.0412  0.2855  1180.7088  0.147217 -439.096062 -439.087542 -439.086598 -439.129396  32.418 -1756.996335 -1767.647672 -1777.723584 -1634.780172
94307    gdb_94308               OC1CCC11CC(=O)O1       3.25685    1.235830    1.059520   4.9346   68.72 -0.2702  0.0165  0.2867  1145.5147  0.135183 -458.980824 -458.972626 -458.971682 -459.013806  30.887 -1696.954391 -1706.919234 -1716.402150 -1581.254909
94308    gdb_94309               OC1COC11CC(=O)C1       3.21372    1.206510    1.034520   4.1999   68.95 -0.2362 -0.0206  0.2156  1161.7554  0.133341 -458.944268 -458.935706 -458.934762 -458.978256  31.716 -1674.015172 -1683.751602 -1693.234518 -1558.946964
94309    gdb_94310                CC1(C)CC11CCC1O       2.26007    1.459250    1.132490   1.4145   86.26 -0.2458  0.0700  0.3158  1216.7597  0.204449 -388.272516 -388.262802 -388.261858 -388.306406  38.003 -2152.317592 -2166.663703 -2179.704595 -1997.587050
94310    gdb_94311                CC1(C)CC11OCC1O       2.33564    1.508930    1.172450   2.3153   79.71 -0.2228  0.0597  0.2825  1160.2166  0.179908 -424.192150 -424.182336 -424.181391 -424.226497  36.801 -1965.553971 -1978.059598 -1989.913870 -1824.225139
94311    gdb_94312                CC1(C)NC11CCC1O       2.31599    1.463170    1.121820   1.5361   82.71 -0.2338  0.0646  0.2983  1201.0739  0.193171 -404.320005 -404.310461 -404.309517 -404.353688  37.200 -2033.513196 -2047.076803 -2059.524699 -1885.030133
94312    gdb_94313                CC1(C)OC11CCC1O       2.37393    1.480220    1.120290   1.9512   79.41 -0.2500  0.0577  0.3077  1185.0344  0.179745 -424.206867 -424.197095 -424.196151 -424.240935  36.997 -1974.789021 -1987.321003 -1999.175903 -1833.285114
94313    gdb_94314                CC1(O)CC11CCC1O       2.50856    1.392910    1.153970   1.4469   79.77 -0.2372  0.0773  0.3145  1175.0122  0.180041 -424.192600 -424.182888 -424.181944 -424.226598  37.195 -1965.836350 -1978.405983 -1990.260883 -1824.288517
94314    gdb_94315                CC1(O)CC11OCC1O       2.41256    1.543450    1.214730   2.6179   72.02 -0.2318  0.0562  0.2880  1097.2610  0.156570 -460.121054 -460.111714 -460.110770 -460.154961  35.269 -1784.607358 -1795.632691 -1806.301599 -1656.117360
94315    gdb_94316                CC1CCC11CC1(C)C       2.40749    1.342510    1.055190   0.1382   93.44 -0.2444  0.0814  0.3257  1306.5205  0.227576 -352.347692 -352.337491 -352.336547 -352.382187  39.455 -2335.824441 -2351.642688 -2365.869572 -2168.358605
94316    gdb_94317                CC1CCC11CC1(C)O       2.45587    1.346780    1.067670   1.2068   86.34 -0.2401  0.0709  0.3111  1257.0516  0.203825 -388.272714 -388.262757 -388.261813 -388.307052  38.356 -2152.441839 -2166.635465 -2179.676357 -1997.992421
94317    gdb_94318                CC1CCC11OC1(C)C       2.57331    1.321570    1.088980   1.6805   86.02 -0.2495  0.0740  0.3235  1262.0631  0.203131 -388.283249 -388.273115 -388.272170 -388.317989  38.215 -2159.052646 -2173.135203 -2186.175468 -2004.855487
94318    gdb_94319                CC1COC11CC1(C)C       2.50878    1.350360    1.094770   1.6300   86.35 -0.2191  0.0783  0.2974  1253.9504  0.203569 -388.270556 -388.260496 -388.259552 -388.305221  37.925 -2151.087674 -2165.216667 -2178.257559 -1996.843452
94319    gdb_94320                CC1COC11CC1(C)O       2.56731    1.351340    1.103250   2.4505   79.34 -0.2203  0.0682  0.2886  1207.8674  0.179561 -424.190648 -424.180813 -424.179869 -424.225163  36.897 -1964.611452 -1977.103901 -1988.958801 -1823.388042
94320    gdb_94321                CC1OCC11CC1(C)C       2.55126    1.301020    1.072990   1.8460   86.01 -0.2374  0.0722  0.3096  1265.4457  0.203665 -388.270562 -388.260595 -388.259651 -388.304896  37.794 -2151.091439 -2165.278790 -2178.319682 -1996.639512
94321    gdb_94322                CC1OCC11CC1(C)O       2.61182    1.304120    1.085730   2.9685   79.00 -0.2372  0.0650  0.3023  1216.4756  0.179868 -424.195231 -424.185494 -424.184549 -424.229415  36.720 -1967.487326 -1980.041271 -1991.895544 -1826.056210
94322    gdb_94323                CC1OCC11NC1(C)C       2.62305    1.310700    1.072800   2.0079   82.61 -0.2371  0.0640  0.3011  1245.1624  0.192053 -404.317353 -404.307425 -404.306481 -404.351774  37.127 -2031.849042 -2045.171685 -2057.619581 -1883.829081
94323    gdb_94324                CC1OCC11OC1(C)C       2.67815    1.325230    1.073990   2.0388   78.85 -0.2485  0.0720  0.3205  1226.1753  0.179112 -424.204607 -424.194686 -424.193742 -424.239105  36.596 -1973.370850 -1985.809334 -1997.664234 -1832.136772
94324    gdb_94325                 CC1CCC11CC1C#C       2.52690    1.290740    1.070300   0.8857   89.60 -0.2349  0.0501  0.2850  1237.6522  0.180916 -349.904497 -349.895157 -349.894212 -349.938521  35.986 -2058.400830 -2071.205151 -2083.059424 -1917.381360
94325    gdb_94326                 CC1CCC11CC1C#N       2.55418    1.298140    1.073160   4.2366   84.09 -0.2739  0.0308  0.3048  1209.7443  0.170908 -366.013104 -366.004186 -366.003242 -366.046894  33.714 -1977.948529 -1990.128478 -2001.390382 -1843.159595
94326    gdb_94327                 CC1CCC11NC1C#C       2.59024    1.221220    1.099850   1.6880   86.18 -0.2392  0.0355  0.2746  1230.3955  0.169576 -365.945163 -365.935955 -365.935011 -365.979223  35.069 -1935.314940 -1947.312912 -1958.574816 -1800.695434
94327    gdb_94328                 CC1CCC11NC1C#N       2.61299    1.224120    1.103490   4.8524   80.64 -0.2671  0.0145  0.2815  1203.6253  0.159361 -382.051941 -382.043094 -382.042150 -382.085876  32.943 -1853.714924 -1865.050247 -1875.719155 -1725.394354
94328    gdb_94329                 CC1CCC11OC1C#C       2.67652    1.234730    1.098350   1.7466   82.21 -0.2566  0.0190  0.2756  1208.8943  0.156783 -385.829419 -385.820273 -385.819329 -385.863604  34.345 -1874.955476 -1886.103801 -1896.772709 -1747.151973
94329    gdb_94330                 CC1CCC11OC1C#N       2.69142    1.242480    1.103320   3.9460   76.80 -0.2871 -0.0036  0.2835  1181.0181  0.146481 -401.934086 -401.925294 -401.924350 -401.968170  32.272 -1792.030790 -1802.512072 -1812.587984 -1670.541282
94330    gdb_94331                 CC1COC11CC1C#C       2.56121    1.277470    1.098220   1.5760   82.39 -0.2249  0.0458  0.2707  1199.4860  0.156907 -385.826165 -385.817008 -385.816064 -385.860306  34.428 -1872.913562 -1884.054984 -1894.723892 -1745.082449
94331    gdb_94332                 CC1COC11CC1C#N       2.58161    1.279350    1.104100   3.4759   77.05 -0.2493  0.0264  0.2757  1172.6551  0.146791 -401.934177 -401.925417 -401.924472 -401.968141  32.203 -1792.087893 -1802.589256 -1812.664541 -1670.523084
94332    gdb_94333                 CC1OCC11CC1C#C       2.59862    1.255720    1.087720   1.4563   82.12 -0.2438  0.0404  0.2842  1202.1517  0.157037 -385.825619 -385.816503 -385.815559 -385.859601  34.258 -1872.570942 -1883.738092 -1894.407000 -1744.640055
94333    gdb_94334                 CC1OCC11CC1C#N       2.62740    1.257090    1.089840   3.6848   76.77 -0.2585  0.0205  0.2790  1176.2781  0.146899 -401.932796 -401.924064 -401.923120 -401.966642  32.057 -1791.221303 -1801.740236 -1811.816148 -1669.582448
94334    gdb_94335                 CC1OCC11NC1C#C       2.72465    1.232470    1.074720   1.5846   78.79 -0.2461  0.0259  0.2720  1193.3152  0.145552 -401.865811 -401.856816 -401.855872 -401.899765  33.415 -1749.187613 -1759.541511 -1769.617423 -1627.616529
94335    gdb_94336                 CC1OCC11NC1C#N       2.75721    1.231960    1.073580   4.0764   73.50 -0.2635  0.0046  0.2681  1169.0542  0.135264 -417.971231 -417.962600 -417.961656 -418.005022  31.327 -1666.735440 -1676.428572 -1685.911488 -1551.439446
94336    gdb_94337                 CC1OCC11OC1C#C       2.81732    1.249840    1.075740   1.4946   74.88 -0.2550  0.0092  0.2642  1169.7577  0.132838 -421.749102 -421.740203 -421.739259 -421.783005  32.660 -1688.222603 -1697.748190 -1707.231106 -1573.357081
94337    gdb_94338                 CC1OCC11OC1C#N       2.84123    1.255090    1.077580   2.6548   69.72 -0.2701 -0.0144  0.2557  1143.5417  0.122460 -437.852247 -437.843697 -437.842753 -437.886006  30.626 -1604.342848 -1613.198255 -1622.088175 -1495.764338
94338    gdb_94339                 CN1CCC11CC1C#N       2.62512    1.407150    1.102880   4.0975   81.73 -0.2150  0.0278  0.2429  1150.9556  0.159070 -382.044276 -382.035491 -382.034547 -382.077662  32.959 -1848.905068 -1860.279296 -1870.948204 -1720.239995
94339    gdb_94340                 OC1CCC11CC1C#C       2.61019    1.286150    1.078550   2.0761   82.73 -0.2360  0.0475  0.2835  1195.5554  0.157575 -385.829753 -385.820728 -385.819784 -385.863532  34.636 -1875.165064 -1886.389318 -1897.058226 -1747.106793
94340    gdb_94341                 OC1CCC11CC1C#N       2.65127    1.357460    1.106220   3.5287   77.16 -0.2700  0.0264  0.2964  1139.6570  0.147550 -401.939371 -401.930795 -401.929851 -401.972748  32.350 -1795.347175 -1805.963999 -1816.039911 -1673.414018
94341    gdb_94342                 OC1CCC11NC1C#C       2.84421    1.279930    1.072520   2.8834   79.21 -0.2426  0.0278  0.2704  1171.9280  0.146456 -401.871990 -401.863288 -401.862344 -401.905369  33.438 -1753.064991 -1763.602749 -1773.678661 -1631.133089
94342    gdb_94343                 OC1CCC11NC1C#N       2.87186    1.281280    1.069650   5.7918   73.90 -0.2627  0.0069  0.2696  1148.6386  0.136108 -417.977412 -417.969047 -417.968103 -418.010604  31.438 -1670.614073 -1680.474122 -1689.957038 -1554.942202
94343    gdb_94344                 OC1CCC11OC1C#C       2.95172    1.304020    1.074040   1.9608   75.46 -0.2535  0.0119  0.2655  1147.7895  0.133473 -421.754065 -421.745361 -421.744417 -421.787480  32.928 -1691.336930 -1700.984881 -1710.467797 -1576.165184
94344    gdb_94345                 OC1CCC11OC1C#N       2.96979    1.308060    1.072530   4.6177   70.27 -0.2741 -0.0098  0.2643  1124.3164  0.123116 -437.857385 -437.849022 -437.848078 -437.890585  30.933 -1607.566989 -1616.539740 -1625.429660 -1498.637702
94345    gdb_94346                 OC1CNC11CC1C#N       2.60238    1.257600    1.123560   4.5708   74.08 -0.2374  0.0231  0.2604  1146.7632  0.135937 -417.975417 -417.966815 -417.965871 -418.009298  31.856 -1669.362193 -1679.073522 -1688.556438 -1554.122675
94346    gdb_94347                 OC1COC11CC1C#C       2.63922    1.295830    1.107340   2.1913   75.76 -0.2285  0.0422  0.2707  1149.9608  0.133104 -421.748204 -421.739134 -421.738190 -421.782323  33.399 -1687.659100 -1697.077383 -1706.560299 -1572.929120
94347    gdb_94348                 OC1COC11CC1C#N       2.64814    1.322280    1.108450   2.1836   70.11 -0.2553  0.0194  0.2747  1118.0652  0.123161 -437.856742 -437.848217 -437.847273 -437.890415  31.036 -1607.163501 -1616.034595 -1624.924515 -1498.531025
94348    gdb_94349                 CC1CCC11CC1C=O       2.63901    1.114280    0.978310   3.4819   85.09 -0.2421 -0.0151  0.2271  1317.9607  0.181243 -387.084271 -387.075062 -387.074118 -387.118447  34.644 -2034.534780 -2047.420677 -2059.275578 -1893.354668
94349    gdb_94350                 CC1CCC11CN1C=O       3.39760    1.055190    0.915940   3.7976   81.71 -0.2473  0.0033  0.2506  1329.7722  0.170027 -403.137754 -403.128704 -403.127760 -403.171759  33.538 -1919.491673 -1931.588164 -1942.850068 -1784.581630
94350    gdb_94351                 CC1CCC11NC1C=O       2.70512    1.082250    1.026240   3.3895   80.89 -0.2449 -0.0264  0.2185  1291.8143  0.169673 -403.125894 -403.116718 -403.115774 -403.160469  33.905 -1912.049416 -1924.066841 -1935.328745 -1777.497054
94351    gdb_94352                 CC1CCC11OC1C=O       2.78533    1.096440    1.023590   2.9246   77.25 -0.2573 -0.0400  0.2173  1270.7034  0.156875 -423.008630 -422.999557 -422.998613 -423.043040  33.203 -1850.736139 -1861.929645 -1872.598553 -1722.817802
94352    gdb_94353                 CC1COC11CC1C=O       2.69867    1.105690    1.017300   3.6444   78.02 -0.2362 -0.0204  0.2158  1270.8460  0.157111 -423.004986 -422.995933 -422.994989 -423.039376  33.116 -1848.449496 -1859.655552 -1870.324460 -1720.518609
94353    gdb_94354                 CC1OCC11CC1C=O       2.76928    1.083110    0.993010   2.6682   77.56 -0.2491 -0.0249  0.2242  1279.1420  0.157224 -423.004983 -422.995975 -422.995031 -423.039136  32.986 -1848.447614 -1859.681907 -1870.350815 -1720.368007
94354    gdb_94355                 CC1OCC11CN1C=O       3.70440    1.037360    0.913480   2.1717   74.37 -0.2580 -0.0082  0.2498  1292.2735  0.145918 -439.056644 -439.047769 -439.046824 -439.090740  31.925 -1732.261185 -1742.689757 -1752.765041 -1610.523184
94355    gdb_94356                 CC1OCC11NC1C=O       2.85287    1.084350    0.996270   2.4500   73.86 -0.2522 -0.0343  0.2179  1259.8520  0.145669 -439.046255 -439.037321 -439.036376 -439.080473  32.265 -1725.741994 -1736.133543 -1746.208827 -1604.080549
94356    gdb_94357                 CC1OCC11OC1C=O       2.94212    1.098750    0.997910   1.2215   70.26 -0.2635 -0.0491  0.2144  1236.7373  0.132830 -458.927910 -458.919058 -458.918114 -458.962117  31.573 -1663.750380 -1673.304832 -1682.787748 -1548.819596
94357    gdb_94358                 OC1CCC11CC1C=O       2.74033    1.132650    0.989890   4.3057   77.80 -0.2416 -0.0159  0.2257  1261.5636  0.157988 -423.010961 -423.002094 -423.001150 -423.044792  33.291 -1852.198863 -1863.521635 -1874.190543 -1723.917198
94358    gdb_94359                 OC1CCC11CN1C=O       3.49818    1.065580    0.923660   4.6138   74.88 -0.2470  0.0033  0.2503  1274.1025  0.146328 -439.061641 -439.052748 -439.051804 -439.095548  32.448 -1735.396847 -1745.814124 -1755.890036 -1613.540247
94359    gdb_94360                 OC1CCC11NC1C=O       2.81037    1.151040    0.995510   3.9966   74.55 -0.2410 -0.0215  0.2195  1237.7200  0.146075 -439.047131 -439.038241 -439.037297 -439.081110  32.751 -1726.291692 -1736.710851 -1746.786763 -1604.480272
94360    gdb_94361                 OC1CCC11OC1C=O       2.99981    1.166090    1.000410   3.0513   70.57 -0.2601 -0.0425  0.2175  1206.8638  0.133789 -458.934396 -458.925835 -458.924891 -458.967879  31.713 -1667.820403 -1677.557460 -1687.040376 -1552.435303
94361    gdb_94362                 OC1COC11CC1C=O       2.77457    1.131860    1.018670   3.7615   71.14 -0.2386 -0.0214  0.2172  1217.1986  0.133436 -458.927284 -458.918438 -458.917493 -458.961446  31.990 -1663.357559 -1672.915776 -1682.398065 -1548.398538
94362    gdb_94363                CC1CCC11CC2CC12       2.72035    1.426730    1.183040   0.1848   89.08 -0.2425  0.0902  0.3328  1173.8781  0.206659 -351.119538 -351.111066 -351.110122 -351.152306  34.208 -2192.998373 -2208.124477 -2221.165369 -2037.819790
94363    gdb_94364                CC1CCC11CC2NC12       2.73440    1.458830    1.203490   1.5487   85.84 -0.2223  0.0843  0.3066  1141.9403  0.195217 -367.158194 -367.149835 -367.148890 -367.190920  33.459 -2068.651189 -2082.959022 -2095.406291 -1919.823625
94364    gdb_94365                CC1CCC11CC2OC12       2.75290    1.470880    1.211430   1.6916   81.71 -0.2454  0.0855  0.3308  1118.9906  0.182396 -387.042032 -387.033749 -387.032805 -387.074773  32.742 -2008.029428 -2021.496398 -2033.351298 -1865.948840
94365    gdb_94366                CC1CCC11CN2CC12       2.79845    1.424870    1.174930   1.7565   85.25 -0.2265  0.0769  0.3034  1155.1037  0.195112 -367.156888 -367.148549 -367.147605 -367.189613  33.245 -2067.831663 -2082.152046 -2094.599942 -1919.003471
94366    gdb_94367                CC1CCC11OC2CC12       2.97078    1.413100    1.262040   1.4804   81.72 -0.2298  0.0801  0.3099  1112.8522  0.182208 -387.042534 -387.034214 -387.033270 -387.075268  32.939 -2008.344437 -2021.788190 -2033.643090 -1866.259457
94367    gdb_94368                CC1COC11CC2CC12       2.87301    1.414370    1.223900   1.4964   81.77 -0.2337  0.0785  0.3121  1127.6981  0.182622 -387.046924 -387.038577 -387.037632 -387.080028  32.647 -2011.099202 -2024.526012 -2036.380284 -1869.246400
94368    gdb_94369                CC1COC11CC2NC12       2.88249    1.439970    1.240780   0.8763   78.41 -0.2296  0.0705  0.3001  1099.0794  0.171165 -403.084734 -403.076503 -403.075559 -403.117783  31.927 -1886.221145 -1898.831566 -1910.093470 -1750.711204
94369    gdb_94370                CC1COC11CC2OC12       2.91219    1.442440    1.246660   0.8213   74.38 -0.2387  0.0713  0.3100  1078.7985  0.158413 -422.967514 -422.959378 -422.958434 -423.000529  31.165 -1824.935479 -1836.716960 -1847.385868 -1696.141767
94370    gdb_94371                CC1COC11CN2CC12       2.96302    1.413530    1.214260   2.9893   77.96 -0.2290  0.0702  0.2992  1109.0980  0.170978 -403.082748 -403.074531 -403.073587 -403.115769  31.725 -1884.974913 -1897.594119 -1908.856023 -1749.447401
94371    gdb_94372                CC1OCC11CC2CC12       2.93617    1.366780    1.199230   1.8805   81.56 -0.2394  0.0826  0.3220  1136.4710  0.182618 -387.043706 -387.035361 -387.034417 -387.076852  32.549 -2009.079878 -2022.507943 -2034.362843 -1867.253431
94372    gdb_94373                CC1OCC11CC2CN12       2.93290    1.432030    1.253380   2.5434   77.89 -0.2394  0.0752  0.3146  1088.9081  0.170878 -403.084018 -403.075815 -403.074871 -403.116868  31.773 -1885.771849 -1898.399840 -1909.661744 -1750.137034
94373    gdb_94374                CC1OCC11CC2NC12       2.95594    1.387390    1.217540   2.6543   78.33 -0.2329  0.0761  0.3091  1107.6592  0.171148 -403.081910 -403.073664 -403.072720 -403.115095  31.825 -1884.449060 -1897.050068 -1908.311972 -1749.024460
94374    gdb_94375                CC1OCC11CC2OC12       2.98812    1.388060    1.220860   1.9431   74.31 -0.2454  0.0764  0.3218  1088.3033  0.158362 -422.964861 -422.956704 -422.955760 -422.998028  31.084 -1823.270698 -1835.039001 -1845.707909 -1694.572367
94375    gdb_94376                CC1OCC11CN2CC12       3.03001    1.365630    1.185960   1.1453   77.79 -0.2359  0.0686  0.3045  1118.7160  0.171049 -403.080216 -403.072016 -403.071072 -403.113231  31.597 -1883.386060 -1896.015933 -1907.277837 -1747.854783
94376    gdb_94377                CC1OCC11OC2CC12       3.07613    1.430870    1.242150   2.4130   74.56 -0.2420  0.0731  0.3151  1075.9853  0.158292 -422.964370 -422.956233 -422.955289 -422.997346  31.228 -1822.962591 -1834.743445 -1845.412353 -1694.144406
94377    gdb_94378                OC1CCC11CC2CC12       2.76967    1.473140    1.218680   1.5116   81.72 -0.2344  0.0739  0.3083  1110.4853  0.183287 -387.047079 -387.038893 -387.037949 -387.079557  32.950 -2011.196465 -2024.724304 -2036.579204 -1868.950843
94378    gdb_94379                OC1CCC11CC2CN12       2.77499    1.538590    1.267560   2.0344   78.02 -0.2318  0.0664  0.2982  1066.5468  0.171642 -403.088847 -403.080813 -403.079868 -403.121120  32.107 -1888.802090 -1901.536130 -1912.797407 -1752.805202
94379    gdb_94380                OC1CCC11CC2NC12       2.81743    1.546100    1.268580   3.0183   78.46 -0.2282  0.0766  0.3047  1060.7419  0.172299 -403.087199 -403.079363 -403.078419 -403.119325  31.721 -1887.767955 -1900.626242 -1911.888146 -1751.678823
94380    gdb_94381                OC1CCC11CC2OC12       2.99948    1.387330    1.267040   1.9363   74.81 -0.2478  0.0747  0.3226  1071.5556  0.158577 -422.965580 -422.957456 -422.956512 -422.998296  31.653 -1823.721877 -1835.510888 -1846.179796 -1694.740539
94381    gdb_94382                OC1CCC11CN2CC12       2.84666    1.470100    1.208820   1.5396   77.97 -0.2260  0.0645  0.2904  1092.6420  0.171702 -403.083894 -403.075835 -403.074891 -403.116338  32.001 -1885.694038 -1898.412390 -1909.674294 -1749.804454
94382    gdb_94383                OC1CCC11OC2CC12       2.92382    1.574070    1.285640   2.2613   74.62 -0.2410  0.0648  0.3057  1037.1976  0.159383 -422.970642 -422.962905 -422.961960 -423.002654  31.193 -1826.898327 -1838.930185 -1849.598465 -1697.475223
94383    gdb_94384                OC1COC11CC2CC12       2.90149    1.476280    1.247380   2.0677   75.10 -0.2347  0.0640  0.2987  1067.5496  0.159060 -422.970338 -422.962239 -422.961295 -423.003056  31.489 -1826.707564 -1838.512264 -1849.181172 -1697.727482
94384    gdb_94385                OC1COC11CC2NC12       2.91787    1.507810    1.269910   2.2470   71.27 -0.2353  0.0622  0.2975  1035.0094  0.147962 -439.009563 -439.001748 -439.000803 -439.042031  30.466 -1702.717434 -1713.811165 -1723.886450 -1579.957848
94385    gdb_94386                OC1COC11CC2OC12       2.95689    1.497810    1.269520   0.5892   67.33 -0.2449  0.0621  0.3070  1019.5963  0.134988 -458.891652 -458.883846 -458.882902 -458.924244  29.849 -1640.998158 -1651.208985 -1660.691901 -1525.053948
94386    gdb_94387                OC1COC11CN2CC12       2.98889    1.476560    1.238710   3.7928   71.29 -0.2272  0.0563  0.2835  1048.5830  0.147461 -439.005969 -438.998017 -438.997073 -439.038595  30.535 -1700.462166 -1711.469929 -1721.545841 -1577.801727
94387    gdb_94388                 CC1CCC11CC=CC1       2.79287    1.296210    1.182830   0.2139   89.90 -0.2333  0.0307  0.2640  1201.8542  0.206993 -351.163399 -351.154822 -351.153877 -351.196369  34.293 -2220.521545 -2235.581761 -2248.622026 -2065.469719
94388    gdb_94389                 CC1CCC11CN=CO1       2.81639    1.400500    1.225690   1.9749   78.47 -0.2416  0.0272  0.2688  1115.2921  0.172018 -403.162074 -403.153806 -403.152861 -403.195290  31.644 -1934.752692 -1947.339895 -1958.601171 -1799.347545
94389    gdb_94390                 CC1COC11CC=CC1       2.95459    1.322830    1.187850   1.7863   82.87 -0.2376  0.0291  0.2668  1159.2303  0.182832 -387.090652 -387.082153 -387.081209 -387.124084  32.826 -2038.538915 -2051.870344 -2063.725244 -1896.891936
94390    gdb_94391                 CC1OCC11CC=CC1       3.02357    1.280750    1.160650   1.7473   82.64 -0.2397  0.0226  0.2622  1168.0907  0.183107 -387.087299 -387.078854 -387.077910 -387.120740  32.559 -2036.434877 -2049.800192 -2061.655092 -1894.793546
94391    gdb_94392                 CC1OCC11CN=CO1       3.07677    1.368030    1.202200   0.3432   71.33 -0.2536  0.0169  0.2706  1083.5791  0.148075 -439.082801 -439.074761 -439.073817 -439.115978  29.942 -1748.674938 -1759.627480 -1769.703392 -1626.360256
94392    gdb_94393                 OC1CCC11CC=CC1       2.83774    1.305950    1.195390   1.2957   82.58 -0.2368  0.0278  0.2647  1152.1334  0.183725 -387.090471 -387.082192 -387.081247 -387.123224  32.968 -2038.425336 -2051.894817 -2063.749089 -1896.352278
94393    gdb_94394                 OC1CCC11CN=CO1       2.90573    1.433790    1.255310   3.1510   71.60 -0.2414  0.0292  0.2705  1056.7814  0.148483 -439.087650 -439.079611 -439.078667 -439.120497  30.484 -1751.717729 -1762.670898 -1772.746810 -1629.195969
94394    gdb_94395                 OC1COC11CC=CC1       2.97269    1.354760    1.211930   2.3095   76.12 -0.2366  0.0318  0.2684  1102.7973  0.159181 -423.014903 -423.006588 -423.005644 -423.048153  31.717 -1854.672503 -1866.341660 -1877.010568 -1726.026255
94395    gdb_94396                 CC1CCC11CCC1=O       2.37726    1.316570    1.253230   2.6362   83.30 -0.2310 -0.0204  0.2106  1176.4982  0.181809 -387.096177 -387.087144 -387.086200 -387.130529  34.050 -2042.005902 -2055.002241 -2066.857141 -1900.936232
94396    gdb_94397                 CC1CCC11CNC1=O       2.44178    1.346020    1.243800   3.4556   79.83 -0.2402  0.0329  0.2731  1148.0729  0.171279 -403.165624 -403.156704 -403.155760 -403.199493  33.287 -1936.980348 -1949.158416 -1960.420320 -1801.984965
94397    gdb_94398                 CC1CCC11COC1=N       2.47714    1.343640    1.241490   2.4942   80.12 -0.2585  0.0240  0.2825  1149.5467  0.171412 -403.142425 -403.133814 -403.132870 -403.175809  32.708 -1922.422767 -1934.794735 -1946.056639 -1787.123042
94398    gdb_94399                 CC1CCC11COC1=O       2.49749    1.342840    1.236960   4.1508   75.05 -0.2643  0.0064  0.2708  1132.1230  0.159498 -423.046773 -423.038318 -423.037374 -423.080107  31.632 -1874.671215 -1886.252521 -1896.921429 -1746.077678
94399    gdb_94400                 CC1CCC11NCC1=O       2.53057    1.441630    1.201430   2.4634   79.63 -0.2358 -0.0224  0.2134  1135.6062  0.170531 -403.137021 -403.128171 -403.127227 -403.170674  33.360 -1919.031709 -1931.253701 -1942.515605 -1783.900783
94400    gdb_94401                 CC1CCC11OCC1=O       2.53638    1.467900    1.212420   1.2069   76.13 -0.2493 -0.0297  0.2196  1112.6581  0.157857 -423.019074 -423.010356 -423.009411 -423.052703  32.430 -1857.289843 -1868.706114 -1879.374395 -1728.881421
94401    gdb_94402                 CC1CNC11COC1=N       2.62839    1.433340    1.200460   1.5313   76.42 -0.2340  0.0169  0.2509  1115.9354  0.160256 -419.184558 -419.176077 -419.175133 -419.217804  31.945 -1800.257433 -1811.821796 -1822.490704 -1671.248485
94402    gdb_94403                 CC1CNC11COC1=O       2.64829    1.425340    1.202320   3.2764   71.44 -0.2375 -0.0004  0.2371  1098.6312  0.148280 -439.088109 -439.079782 -439.078837 -439.121275  30.909 -1752.005756 -1762.778203 -1772.853487 -1629.684171
94403    gdb_94404                 CC1COC11CCC1=O       2.47944    1.449900    1.214020   3.3722   75.94 -0.2268 -0.0309  0.1959  1121.0709  0.157820 -423.017285 -423.008468 -423.007524 -423.051602  32.449 -1856.167229 -1867.521377 -1878.190285 -1728.190534
94404    gdb_94405                 CC1COC11CNC1=O       2.56467    1.396490    1.238830   3.9128   72.53 -0.2327  0.0162  0.2488  1103.0307  0.147392 -439.086526 -439.077834 -439.076889 -439.120492  31.625 -1751.012409 -1761.555815 -1771.631099 -1629.192832
94405    gdb_94406                 CC1COC11COC1=N       2.60686    1.399790    1.235500   3.0248   72.95 -0.2570  0.0061  0.2631  1103.0697  0.147372 -439.063003 -439.054556 -439.053612 -439.096698  31.099 -1736.251515 -1746.948660 -1757.024572 -1614.261882
94406    gdb_94407                 CC1COC11COC1=O       2.62575    1.396150    1.232650   4.5365   67.88 -0.2555 -0.0106  0.2449  1086.1617  0.135439 -458.966315 -458.958024 -458.957080 -458.999904  30.045 -1687.849863 -1697.756347 -1707.239263 -1572.531279
94407    gdb_94408                 CC1OCC11CCC1=O       2.53161    1.357420    1.202000   3.0942   75.94 -0.2427 -0.0318  0.2109  1137.5496  0.157766 -423.017905 -423.009044 -423.008099 -423.052620  32.393 -1856.556285 -1867.882822 -1878.551103 -1728.829338
94408    gdb_94409                 CC1OCC11CNC1=O       2.61445    1.360060    1.206630   4.0264   72.50 -0.2493  0.0227  0.2721  1110.9088  0.147369 -439.087025 -439.078339 -439.077394 -439.120877  31.584 -1751.325536 -1761.872707 -1771.947992 -1629.434423
94409    gdb_94410                 CC1OCC11COC1=N       2.65155    1.353060    1.207340   2.4245   72.90 -0.2557  0.0134  0.2690  1112.3718  0.147444 -439.063497 -439.055112 -439.054168 -439.096856  31.028 -1736.561504 -1747.297555 -1757.373467 -1614.361029
94410    gdb_94411                 CC1OCC11COC1=O       2.67728    1.351350    1.203820   3.3941   67.92 -0.2642 -0.0048  0.2594  1094.8404  0.135471 -458.967160 -458.958917 -458.957973 -459.000487  29.972 -1688.380108 -1698.316713 -1707.799629 -1572.897117
94411    gdb_94412                 CC1OCC11NCC1=O       2.59777    1.372830    1.214260   2.8480   72.64 -0.2461 -0.0356  0.2105  1110.9370  0.146405 -439.057985 -439.049298 -439.048354 -439.091870  31.737 -1733.102674 -1743.649218 -1753.725130 -1611.232269
94412    gdb_94413                 CC1OCC11OCC1=O       2.61869    1.405670    1.224380   1.8078   69.18 -0.2569 -0.0437  0.2132  1084.9920  0.133736 -458.938945 -458.930399 -458.929455 -458.972718  30.815 -1670.674942 -1680.421411 -1689.904327 -1555.471819
94413    gdb_94414                 CN1CCC11CCC1=O       2.36894    1.504990    1.349230   1.9390   80.11 -0.2037 -0.0240  0.1797  1092.1484  0.170088 -403.132832 -403.123960 -403.123016 -403.166440  33.244 -1916.403073 -1928.611261 -1939.873165 -1781.243910
94414    gdb_94415                 CN1CCC11CNC1=O       2.38820    1.495400    1.402530   2.7194   76.46 -0.2069  0.0265  0.2333  1060.3781  0.159463 -419.202605 -419.193771 -419.192826 -419.236185  32.509 -1811.582087 -1822.924940 -1833.593221 -1682.782728
94415    gdb_94416                 CN1CCC11COC1=N       2.42962    1.485590    1.386040   1.6635   76.73 -0.2190  0.0166  0.2356  1064.2722  0.159543 -419.179228 -419.170671 -419.169727 -419.212443  31.940 -1796.912810 -1808.429482 -1819.098390 -1667.884409
94416    gdb_94417                 CN1CCC11COC1=O       2.58435    1.363860    1.294910   4.5290   72.33 -0.2274 -0.0017  0.2257  1091.1677  0.147522 -439.080053 -439.071661 -439.070717 -439.113229  30.867 -1746.950543 -1757.682202 -1767.758114 -1624.635234
94417    gdb_94418                 OC1CCC11CCC1=O       2.40945    1.394760    1.235490   3.4682   76.44 -0.2319 -0.0215  0.2104  1119.4641  0.158441 -423.022666 -423.013969 -423.013025 -423.056696  32.737 -1859.543855 -1870.973304 -1881.642212 -1731.387065
94418    gdb_94419                 OC1CCC11CNC1=O       2.50411    1.351330    1.256300   4.2809   72.77 -0.2419  0.0289  0.2708  1099.5399  0.147910 -439.090877 -439.082303 -439.081358 -439.124306  31.983 -1753.742700 -1764.360153 -1774.435437 -1631.586151
94419    gdb_94420                 OC1CCC11COC1=N       2.54919    1.376650    1.259450   2.6163   73.20 -0.2571  0.0247  0.2818  1093.3371  0.147721 -439.068105 -439.059615 -439.058671 -439.101443  31.642 -1739.453065 -1750.123229 -1760.199141 -1617.239413
94420    gdb_94421                 OC1CCC11COC1=O       2.57010    1.374690    1.255740   4.4181   68.20 -0.2621  0.0070  0.2692  1075.8282  0.135757 -458.972173 -458.963831 -458.962886 -459.005473  30.575 -1691.525811 -1701.400292 -1710.882581 -1576.025877
94421    gdb_94422                 OC1CCC11NCC1=O       2.63293    1.469850    1.207360   1.9626   72.77 -0.2333 -0.0238  0.2095  1081.5313  0.146932 -439.057680 -439.049135 -439.048191 -439.090893  32.168 -1732.911284 -1743.546934 -1753.622846 -1610.619193
94422    gdb_94423                 OC1CCC11OCC1=O       2.53909    1.434820    1.280680   1.7817   69.45 -0.2503 -0.0390  0.2113  1060.4326  0.134669 -458.945453 -458.937238 -458.936294 -458.978543  30.852 -1674.758770 -1684.712945 -1694.195861 -1559.127059
94423    gdb_94424                 OC1CNC11CCC1=O       2.55072    1.502830    1.196840   1.5078   73.04 -0.2244 -0.0259  0.1985  1081.2668  0.147485 -439.064175 -439.055729 -439.054785 -439.097560  31.792 -1736.986955 -1747.684729 -1757.760641 -1614.802795
94424    gdb_94425                 OC1CNC11CNC1=O       2.64012    1.455770    1.210050   2.5242   69.08 -0.2275  0.0213  0.2488  1064.0935  0.136741 -455.131958 -455.123496 -455.122552 -455.165471  31.165 -1630.917226 -1640.715779 -1650.198695 -1515.190762
94425    gdb_94426                 OC1CNC11COC1=N       2.68080    1.455680    1.207620   1.7086   69.47 -0.2436  0.0129  0.2565  1064.9673  0.136835 -455.108755 -455.100588 -455.099644 -455.141829  30.585 -1616.357135 -1626.340803 -1635.823719 -1500.355194
94426    gdb_94427                 OC1CNC11COC1=O       2.69997    1.444900    1.209230   3.4226   64.60 -0.2465 -0.0047  0.2418  1048.4928  0.124846 -475.011834 -475.003824 -475.002879 -475.044821  29.548 -1567.809274 -1577.002908 -1585.892201 -1458.490303
94427    gdb_94428                 OC1COC11CCC1=O       2.49643    1.472440    1.238180   3.5257   69.35 -0.2311 -0.0312  0.1998  1068.3109  0.133972 -458.940779 -458.932010 -458.931066 -458.975159  31.436 -1671.825793 -1681.432328 -1690.915244 -1557.003569
94428    gdb_94429                 OC1COC11CNC1=N       2.56271    1.410040    1.288300   3.1129   70.73 -0.2307  0.0180  0.2487  1064.6741  0.135663 -455.103721 -455.095083 -455.094139 -455.137412  31.581 -1613.198255 -1622.886366 -1632.369282 -1497.583486
94429    gdb_94430                 OC1COC11CNC1=O       2.59623    1.412240    1.265020   3.6510   65.86 -0.2364  0.0138  0.2502  1050.5734  0.123647 -475.009661 -475.001114 -475.000170 -475.043422  30.569 -1566.445697 -1575.302359 -1584.192279 -1457.612418
94430    gdb_94431                 OC1COC11COC1=N       2.63929    1.419680    1.258750   3.1734   66.26 -0.2616  0.0040  0.2657  1050.9828  0.123513 -474.986136 -474.977748 -474.976804 -475.019835  30.106 -1551.683547 -1560.639983 -1569.529903 -1442.811363
94431    gdb_94432                 OC1COC11COC1=O       2.67584    1.397920    1.246290   3.8106   61.24 -0.2621 -0.0143  0.2477  1038.7062  0.111851 -494.889582 -494.881560 -494.880616 -494.922718  28.868 -1503.365982 -1511.663533 -1519.960457 -1400.878074
94432    gdb_94433                  CC1CCC11CCC1C       2.27108    1.389680    1.175940   0.1195   92.20 -0.2601  0.0814  0.3415  1249.9176  0.228916 -352.345945 -352.336340 -352.335396 -352.379930  37.597 -2334.728183 -2350.920425 -2365.147309 -2166.942317
94433    gdb_94434                  CC1CCC11CCC1O       2.17647    1.368840    1.324480   1.2586   85.50 -0.2517  0.0742  0.3259  1181.2629  0.205429 -388.272866 -388.263453 -388.262509 -388.306796  36.447 -2152.537220 -2167.072211 -2180.113103 -1997.831779
94434    gdb_94435                  CC1CCC11COC1C       2.28173    1.346660    1.239690   1.8235   85.07 -0.2386  0.0753  0.3139  1206.4783  0.204982 -388.270560 -388.261068 -388.260124 -388.305006  35.946 -2151.090184 -2165.575602 -2178.616494 -1996.708538
94435    gdb_94436                  CC1CCC11OCC1C       2.25459    1.389190    1.300390   1.6534   85.18 -0.2340  0.0762  0.3102  1186.8130  0.204922 -388.274996 -388.265461 -388.264517 -388.309380  36.095 -2153.873814 -2168.332249 -2181.373141 -1999.453262
94436    gdb_94437                  CC1CCC11OCC1O       2.35694    1.399130    1.289140   2.1354   78.08 -0.2385  0.0577  0.2962  1140.9317  0.181625 -424.199051 -424.189864 -424.188920 -424.233068  34.705 -1969.884410 -1982.783485 -1994.638385 -1828.348500
94437    gdb_94438                  CC1COC11CCC1O       2.25385    1.411540    1.314230   1.4866   78.23 -0.2356  0.0643  0.2999  1140.0215  0.181594 -424.201105 -424.191878 -424.190933 -424.235191  34.824 -1971.173314 -1984.047289 -1995.901561 -1829.680702
94438    gdb_94439                  CC1COC11COC1C       2.36057    1.315480    1.296130   2.4688   77.93 -0.2441  0.0718  0.3160  1165.3568  0.181239 -424.197013 -424.187790 -424.186846 -424.231293  34.273 -1968.605547 -1981.482032 -1993.336932 -1827.234672
94439    gdb_94440                  CC1OCC11CCC1O       2.30534    1.374820    1.281220   2.9963   78.20 -0.2357  0.0662  0.3019  1148.1409  0.181619 -424.195883 -424.186706 -424.185762 -424.229828  34.712 -1967.896462 -1980.801812 -1992.656712 -1826.315371
94440    gdb_94441                  CC1OCC11COC1C       2.43575    1.273320    1.262310   0.3486   77.83 -0.2485  0.0658  0.3143  1173.5169  0.181246 -424.193451 -424.184240 -424.183296 -424.227831  34.143 -1966.370360 -1979.254375 -1991.109275 -1825.062236
94441    gdb_94442                  CC1OCC11NCC1O       2.50056    1.322530    1.263720   2.3371   74.42 -0.2335  0.0574  0.2910  1136.8861  0.170384 -440.237987 -440.228918 -440.227974 -440.272121  33.865 -1845.712929 -1857.796870 -1869.058774 -1710.627812
94442    gdb_94443                  CC1OCC11OCC1O       2.41200    1.370900    1.334510   3.5245   71.21 -0.2433  0.0551  0.2985  1099.4030  0.157478 -460.120595 -460.111495 -460.110550 -460.154875  33.189 -1784.319331 -1795.495267 -1806.163547 -1656.063394
94443    gdb_94444                  OC1CCC11CCC1O       2.24408    1.391020    1.346820   1.7095   78.19 -0.2455  0.0647  0.3102  1125.6971  0.182258 -424.200906 -424.191875 -424.190931 -424.234422  35.033 -1971.048440 -1984.045406 -1995.900306 -1829.198148
94444    gdb_94445                  OC1CCC11OCC1O       2.35957    1.431100    1.385790   3.1653   71.23 -0.2421  0.0542  0.2962  1071.8172  0.158434 -460.126224 -460.117501 -460.116556 -460.159597  33.191 -1787.851580 -1799.264086 -1809.932366 -1659.026492
94445    gdb_94446                 CC1CCC11CCC=C1       2.76690    1.288680    1.168970   0.0620   91.45 -0.2292  0.0259  0.2551  1215.6408  0.207229 -351.164604 -351.155959 -351.155014 -351.197688  34.360 -2221.277694 -2236.295239 -2249.335503 -2066.297403
94446    gdb_94447                 CC1CCC11COC=N1       2.80431    1.390350    1.216810   1.3487   79.33 -0.2404  0.0226  0.2631  1119.7416  0.172146 -403.158829 -403.150525 -403.149581 -403.192187  31.624 -1932.716425 -1945.281038 -1956.542942 -1797.400384
94447    gdb_94448                 CC1CCC11OCC=C1       2.95511    1.398000    1.197010   1.2891   84.77 -0.2234  0.0182  0.2417  1141.2991  0.182770 -387.090455 -387.081956 -387.081012 -387.123567  32.998 -2038.415296 -2051.746725 -2063.601625 -1896.567514
94448    gdb_94449                 CC1COC11CCC=C1       2.78955    1.366310    1.187340   1.8087   84.11 -0.2343  0.0154  0.2497  1159.5781  0.183298 -387.091699 -387.083180 -387.082236 -387.125326  32.729 -2039.195917 -2052.514796 -2064.369696 -1897.671302
94449    gdb_94450                 CC1OCC11CCC=C1       2.99708    1.271330    1.144860   1.8549   83.91 -0.2388  0.0176  0.2564  1182.9537  0.183249 -387.088612 -387.080083 -387.079139 -387.122235  32.671 -2037.258797 -2050.571400 -2062.426300 -1895.731672
94450    gdb_94451                 CC1OCC11COC=N1       3.06691    1.355500    1.192400   1.9365   72.03 -0.2489  0.0126  0.2615  1088.4023  0.148327 -439.081064 -439.073017 -439.072072 -439.114315  29.872 -1747.584955 -1758.533104 -1768.608389 -1625.316708
94451    gdb_94452                 CC1OCC11OCC=C1       3.03780    1.386680    1.208140   2.6864   77.34 -0.2357  0.0062  0.2418  1102.3600  0.158800 -423.013716 -423.005352 -423.004407 -423.047275  31.320 -1853.927650 -1865.566059 -1876.234340 -1725.475302
94452    gdb_94453                 OC1CCC11CCC=C1       2.82382    1.298550    1.181330   1.4869   84.16 -0.2293  0.0238  0.2531  1165.3585  0.183937 -387.091770 -387.083433 -387.082489 -387.124596  33.035 -2039.240470 -2052.673555 -2064.528455 -1897.213221
94453    gdb_94454                 OC1CCC11COC=N1       2.89890    1.424180    1.246410   1.7300   72.32 -0.2404  0.0239  0.2644  1060.8640  0.148658 -439.085504 -439.077405 -439.076461 -439.118570  30.457 -1750.371095 -1761.286614 -1771.362526 -1627.986759
94454    gdb_94455                 OC1CCC11OCC=C1       2.86168    1.455720    1.275430   2.2462   77.55 -0.2303  0.0081  0.2384  1070.5723  0.159740 -423.018893 -423.010895 -423.009951 -423.051482  31.366 -1857.176264 -1869.044342 -1879.713250 -1728.115233
94455    gdb_94456                 OC1COC11CCC=C1       2.85039    1.399550    1.213020   2.2422   77.43 -0.2357  0.0147  0.2504  1102.3760  0.159463 -423.016241 -423.007834 -423.006890 -423.049845  31.700 -1855.512110 -1867.123537 -1877.792445 -1727.088001
94456    gdb_94457                  CC1CCC11CCCC1       2.55138    1.348680    1.184030   0.0688   91.30 -0.2737  0.0740  0.3477  1230.3930  0.231025 -352.369295 -352.360236 -352.359292 -352.403118  35.832 -2349.380518 -2365.915380 -2380.142265 -2181.492995
94457    gdb_94458                  CC1CCC11CCCO1       2.59227    1.395380    1.187420   1.3318   85.34 -0.2318  0.0803  0.3121  1189.4415  0.206898 -388.298960 -388.290134 -388.289189 -388.332523  34.430 -2168.911440 -2183.814779 -2196.855043 -2013.975703
94458    gdb_94459                  CC1CCC11CCOC1       2.63686    1.322280    1.143500   1.5728   84.69 -0.2439  0.0787  0.3226  1209.5084  0.207079 -388.289021 -388.280171 -388.279227 -388.323036  34.196 -2162.674628 -2177.562907 -2190.603799 -2008.022525
94459    gdb_94460                  CC1CCC11COCO1       2.67736    1.426440    1.206360   1.0562   78.06 -0.2448  0.0839  0.3287  1137.0545  0.182977 -424.221623 -424.212950 -424.212006 -424.255365  32.749 -1984.048544 -1997.270158 -2009.125058 -1842.340069
94460    gdb_94461                  CC1COC11CCCC1       2.87885    1.283050    1.122820   1.6266   84.84 -0.2346  0.0821  0.3167  1229.0443  0.206878 -388.298686 -388.289688 -388.288743 -388.333399  34.327 -2168.739502 -2183.534910 -2196.575174 -2014.525401
94461    gdb_94462                  CC1COC11CCOC1       2.91870    1.270390    1.165070   2.4923   77.66 -0.2429  0.0790  0.3218  1176.2777  0.183022 -424.216759 -424.208044 -424.207099 -424.250651  32.697 -1980.996340 -1994.191599 -2006.045872 -1839.381991
94462    gdb_94463                  CC1OCC11CCCC1       2.92636    1.237380    1.096570   1.8861   84.41 -0.2389  0.0706  0.3095  1241.5017  0.207014 -388.294364 -388.285332 -388.284388 -388.329612  34.154 -2166.027409 -2180.801480 -2193.842373 -2012.149024
94463    gdb_94464                  CC1OCC11CCCO1       2.79630    1.356130    1.163660   2.6498   78.08 -0.2398  0.0734  0.3132  1161.5344  0.182905 -424.220993 -424.212331 -424.211387 -424.254863  32.765 -1983.653213 -1996.881730 -2008.736630 -1842.025059
94464    gdb_94465                  CC1OCC11CCOC1       3.00975    1.249560    1.094510   1.7025   77.47 -0.2454  0.0677  0.3131  1195.9993  0.183284 -424.212776 -424.204099 -424.203155 -424.247412  32.383 -1978.496971 -1991.716076 -2003.570976 -1837.349490
94465    gdb_94466                  CC1OCC11COCO1       2.90853    1.369550    1.176110   1.1948   70.97 -0.2492  0.0710  0.3202  1113.6102  0.159197 -460.142588 -460.134211 -460.133267 -460.176191  30.968 -1798.120137 -1809.749761 -1820.418669 -1669.439376
94466    gdb_94467                  OC1CCC11CCCC1       2.56401    1.388660    1.180850   1.3531   84.42 -0.2492  0.0657  0.3148  1183.5531  0.207850 -388.297722 -388.289054 -388.288110 -388.331077  34.480 -2168.134584 -2183.137069 -2196.177961 -2013.068325
94467    gdb_94468                  OC1CCC11CCCO1       2.66350    1.451860    1.222080   1.0529   78.36 -0.2327  0.0722  0.3048  1123.6367  0.183371 -424.226024 -424.217408 -424.216464 -424.259291  33.292 -1986.810211 -2000.067593 -2011.922493 -1844.803669
94468    gdb_94469                  OC1CCC11CCOC1       2.82412    1.259580    1.155640   2.2500   77.53 -0.2424  0.0716  0.3139  1171.9108  0.183622 -424.216738 -424.208115 -424.207171 -424.250561  32.944 -1980.983162 -1994.236152 -2006.091052 -1839.325515
94469    gdb_94470                  OC1CCC11COCO1       2.86131    1.357110    1.214180   2.1280   71.10 -0.2466  0.0644  0.3110  1102.4181  0.159561 -460.146874 -460.138481 -460.137537 -460.180191  31.559 -1800.809640 -1812.429225 -1823.098133 -1671.949412
94470    gdb_94471                  OC1COC11CCCC1       2.84053    1.313530    1.143400   2.1426   78.14 -0.2370  0.0656  0.3026  1174.1386  0.183277 -424.222832 -424.214096 -424.213152 -424.257109  33.189 -1984.807202 -1997.989284 -2009.844184 -1843.434444
94471    gdb_94472                  OC1COC11CCOC1       2.93160    1.301020    1.180280   2.8889   70.96 -0.2453  0.0585  0.3038  1122.1621  0.159345 -460.140470 -460.131950 -460.131006 -460.174446  31.562 -1796.791073 -1808.330963 -1818.999871 -1668.344373
94472    gdb_94473                 CC1COC1=NC1CC1       3.82156    0.889910    0.789540   2.0816   85.71 -0.2272  0.0299  0.2570  1522.8309  0.170673 -403.134136 -403.125099 -403.124155 -403.168622  33.207 -1917.221345 -1929.325994 -1940.587898 -1782.613134
94473    gdb_94474                 NC1COC1=NC1CC1       3.88300    0.882340    0.783600   0.8511   82.14 -0.2300  0.0216  0.2516  1503.4006  0.159943 -419.176895 -419.167967 -419.167023 -419.211331  32.753 -1795.448831 -1806.732698 -1817.401606 -1667.186619
94474    gdb_94475                 OC1CNC1=NC1CC1       3.77667    0.899440    0.793200   2.2398   82.38 -0.2191  0.0233  0.2424  1479.6550  0.158920 -419.172913 -419.163737 -419.162792 -419.207932  33.477 -1792.950090 -1804.078335 -1814.746615 -1665.053716
94475    gdb_94476                 OC1COC1=NC1CC1       3.95511    0.890500    0.791540   0.6473   78.46 -0.2368  0.0150  0.2517  1468.8230  0.146901 -439.054459 -439.045541 -439.044597 -439.089067  32.075 -1730.890078 -1741.291667 -1751.367579 -1609.473361
94476    gdb_94477                  CC1COC1=NCC#C       3.39167    0.886910    0.791330   2.7899   81.38 -0.2471  0.0210  0.2681  1490.5444  0.145671 -401.907106 -401.897613 -401.896669 -401.943153  33.732 -1775.100597 -1785.141996 -1795.217908 -1654.842889
94477    gdb_94478                  CC1COC1=NCC#N       3.44877    0.884390    0.787360   5.9076   76.30 -0.2734  0.0034  0.2768  1463.4373  0.135459 -418.015630 -418.006527 -418.005583 -418.051634  31.584 -1694.596212 -1703.993159 -1713.476075 -1580.688896
94478    gdb_94479                  NC1COC1=NCC#C       3.52282    0.864730    0.766400   1.5597   77.99 -0.2446  0.0136  0.2582  1493.7459  0.134888 -417.949956 -417.940570 -417.939626 -417.985866  33.306 -1653.385186 -1662.604548 -1672.087464 -1539.418884
94479    gdb_94480                  NC1COC1=NCC#N       3.59830    0.859210    0.759770   4.8755   72.95 -0.2603 -0.0033  0.2570  1469.6292  0.124675 -434.058300 -434.049329 -434.048385 -434.093882  31.167 -1572.767850 -1581.358448 -1590.248368 -1464.973099
94480    gdb_94481                  OC1CNC1=NCC#C       3.04364    1.083530    0.949420   2.0783   76.27 -0.2375  0.0191  0.2565  1273.2325  0.134297 -417.948962 -417.939534 -417.938590 -417.983869  33.761 -1652.761442 -1661.954449 -1671.437365 -1538.165749
94481    gdb_94482                  OC1CNC1=NCC#N       3.17993    1.100830    0.929480   2.0166   71.80 -0.2482  0.0098  0.2580  1248.7738  0.124021 -434.057718 -434.048651 -434.047706 -434.092464  31.705 -1572.402640 -1580.932997 -1589.822289 -1464.083291
94482    gdb_94483                  OC1COC1=NCC#C       3.65693    0.865660    0.762920   1.4562   74.38 -0.2551  0.0068  0.2619  1471.5017  0.121845 -437.827166 -437.817810 -437.816866 -437.863011  32.611 -1588.604294 -1596.953929 -1605.843849 -1481.334768
94483    gdb_94484                  OC1COC1=NCC#N       4.20947    0.835880    0.767280   4.4281   69.18 -0.2781 -0.0105  0.2676  1440.0266  0.111807 -453.934658 -453.925777 -453.924833 -453.970323  30.357 -1507.452321 -1515.210842 -1523.507766 -1406.447217
94484    gdb_94485                  CC1COC1=NCC=O       3.90848    0.766250    0.685130   4.8793   76.68 -0.2416 -0.0175  0.2241  1634.4746  0.145226 -439.089510 -439.079949 -439.079005 -439.125897  32.740 -1752.884896 -1762.882997 -1772.958909 -1632.584518
94485    gdb_94486                  OC1CNC1=NCC=O       4.10321    0.750930    0.667280   3.4397   73.48 -0.2406 -0.0215  0.2191  1623.2698  0.133453 -455.128845 -455.119141 -455.118196 -455.165494  33.056 -1628.963791 -1637.982978 -1647.465266 -1515.205194
94486    gdb_94487                  OC1COC1=NCC=O       4.62651    0.732350    0.658730   3.4647   69.65 -0.2477 -0.0235  0.2241  1622.9514  0.121510 -475.008833 -474.999451 -474.998507 -475.045127  31.567 -1565.926119 -1574.258811 -1583.148731 -1458.682321
94487    gdb_94488                  CC1CCC1C#CC#C       4.14464    0.755030    0.683110   1.3704   99.60 -0.2364 -0.0117  0.2247  1662.6736  0.157726 -348.697866 -348.688419 -348.687475 -348.732434  35.225 -1929.080638 -1940.040710 -1950.709618 -1801.773494
94488    gdb_94489                  CC1CCC1C#CC#N       4.13320    0.754550    0.682530   5.6066   91.96 -0.2755 -0.0382  0.2374  1629.1046  0.147711 -364.799077 -364.790052 -364.789107 -364.833509  32.818 -1843.987280 -1854.322980 -1864.398265 -1722.972169
94489    gdb_94490                  CC1COC1C#CC#C       3.76603    0.804120    0.713010   2.0614   91.35 -0.2450 -0.0283  0.2167  1574.2283  0.133695 -384.615120 -384.605786 -384.604842 -384.650355  33.462 -1740.823545 -1750.076793 -1759.559709 -1627.049888
94490    gdb_94491                  CC1COC1C#CC#N       3.72671    0.805470    0.713950   5.2899   83.58 -0.2755 -0.0549  0.2206  1540.1617  0.123584 -400.714488 -400.705560 -400.704616 -400.749524  31.152 -1654.573688 -1663.192524 -1672.082444 -1547.052531
94491    gdb_94492                  CC1OCC1C#CC#C       4.00336    0.776910    0.698610   1.0148   91.33 -0.2457 -0.0207  0.2250  1591.3855  0.133705 -384.619826 -384.610506 -384.609562 -384.654949  33.506 -1743.776602 -1753.038635 -1762.521551 -1629.932665
94492    gdb_94493                  CC1OCC1C#CC#N       3.98039    0.777150    0.698580   4.1403   83.95 -0.2702 -0.0479  0.2223  1558.0732  0.123588 -400.719773 -400.710858 -400.709914 -400.754734  31.180 -1657.890073 -1666.517067 -1675.406987 -1550.321853
94493    gdb_94494                  CN1CCC1C#CC#C       4.20034    0.725350    0.645190   1.3891   97.43 -0.2250 -0.0193  0.2056  1722.8906  0.145849 -364.732011 -364.722682 -364.721738 -364.766505  34.228 -1801.902761 -1812.047699 -1822.123611 -1680.926556
94494    gdb_94495                  CN1CCC1C#CC#N       4.18267    0.724080    0.644560   5.6298   89.56 -0.2400 -0.0460  0.1941  1689.0307  0.135746 -380.832393 -380.823446 -380.822502 -380.866797  31.914 -1716.289198 -1725.784664 -1735.267580 -1601.633891
94495    gdb_94496                  OC1CCC1C#CC#C       3.43675    0.845490    0.753920   1.3589   91.56 -0.2439 -0.0197  0.2242  1514.7360  0.134342 -384.625184 -384.616129 -384.615184 -384.659381  33.799 -1747.138796 -1756.567118 -1766.049407 -1632.713785
94496    gdb_94497                  OC1CCC1C#CC#N       3.42931    0.839750    0.748800   4.8585   84.19 -0.2737 -0.0450  0.2287  1490.8338  0.124260 -400.725167 -400.716511 -400.715566 -400.759239  31.471 -1661.274857 -1670.064375 -1678.953668 -1553.148781
94497    gdb_94498                  OC1CNC1C#CC#C       4.40100    0.766380    0.693870   1.8962   88.98 -0.2417 -0.0227  0.2190  1585.9909  0.122875 -400.659195 -400.650159 -400.649215 -400.693551  33.087 -1619.876833 -1628.427898 -1637.317818 -1511.928970
94498    gdb_94499                  OC1CNC1C#CC#N       4.39888    0.763570    0.691560   5.8663   81.28 -0.2612 -0.0487  0.2125  1556.2912  0.112827 -416.758985 -416.750386 -416.749442 -416.793158  30.693 -1533.891785 -1541.827891 -1550.124815 -1432.206461
94499    gdb_94500                  OC1COC1C#CC#C       3.80026    0.817280    0.726530   2.8860   84.60 -0.2415 -0.0255  0.2160  1518.2220  0.109852 -420.535661 -420.526454 -420.525509 -420.570660  32.396 -1554.629075 -1562.184283 -1570.480579 -1453.822264
94500    gdb_94501                  OC1COC1C#CC#N       3.79986    0.817990    0.727460   6.5202   76.83 -0.2765 -0.0520  0.2245  1483.5789  0.099576 -436.635543 -436.626604 -436.625660 -436.670920  30.151 -1468.701757 -1475.535958 -1483.239886 -1374.509519
94501    gdb_94502                  CC1CCC1C#CC=O       3.76205    0.761240    0.676150   3.9308   88.74 -0.2611 -0.0567  0.2043  1663.1352  0.157616 -385.864023 -385.854316 -385.853372 -385.900606  33.915 -1896.669798 -1907.466090 -1918.134998 -1770.371061
94502    gdb_94503                  CC1COC1C#CC=O       3.63025    0.784990    0.690390   3.2240   80.84 -0.2665 -0.0652  0.2012  1600.3545  0.133682 -421.781131 -421.771630 -421.770686 -421.817439  32.170 -1708.321089 -1717.468915 -1726.951831 -1594.964726
94503    gdb_94504                  CC1OCC1C#CC=O       3.67663    0.779710    0.687930   2.8983   80.80 -0.2619 -0.0652  0.1967  1596.1132  0.133585 -421.785372 -421.775800 -421.774856 -421.822440  32.243 -1710.982355 -1720.085628 -1729.568544 -1598.102898
94504    gdb_94505                  CN1CCC1C#CC=O       4.13283    0.693330    0.617610   3.9867   86.80 -0.2329 -0.0595  0.1734  1773.8361  0.145758 -401.898262 -401.888714 -401.887770 -401.934110  32.960 -1769.550907 -1779.557793 -1789.633705 -1649.168326
94505    gdb_94506                  OC1CCC1C#CC=O       3.07402    0.864010    0.775190   3.6007   80.84 -0.2650 -0.0656  0.1994  1490.2174  0.134418 -421.791209 -421.781966 -421.781022 -421.826876  32.434 -1714.645125 -1723.954848 -1733.437764 -1600.886528
94506    gdb_94507                  OC1CNC1C#CC=O       4.22588    0.737330    0.669480   4.5627   78.70 -0.2536 -0.0636  0.1900  1625.5135  0.122915 -437.824647 -437.815444 -437.814500 -437.860353  31.718 -1587.023599 -1595.469243 -1604.359163 -1479.666850
94507    gdb_94508                  OC1COC1C#CC=O       3.86650    0.787850    0.698140   2.7982   74.08 -0.2710 -0.0676  0.2034  1548.7672  0.109994 -457.704255 -457.695021 -457.694077 -457.740155  30.953 -1523.747474 -1531.285112 -1539.582036 -1423.250025
94508    gdb_94509                CC1CCC1C(=O)C#C       2.74004    1.166280    1.044570   2.8193   82.78 -0.2582 -0.0570  0.2012  1243.5836  0.157173 -385.862249 -385.852777 -385.851832 -385.897405  34.540 -1895.556597 -1906.500354 -1917.168634 -1768.362405
94509    gdb_94510                CC1CCC1C(=O)C#N       2.73434    1.175110    1.043670   3.8711   77.42 -0.2875 -0.0844  0.2030  1218.7952  0.146533 -401.963269 -401.954070 -401.953126 -401.998354  32.783 -1810.343385 -1820.569271 -1830.645183 -1689.482014
94510    gdb_94511                CC1CCN1C(=N)C#N       2.41770    1.446630    0.961440   3.4200   80.94 -0.2398 -0.0413  0.1985  1216.9392  0.147930 -398.134880 -398.125777 -398.124833 -398.169278  32.653 -1757.155722 -1767.441222 -1777.517134 -1635.503062
94511    gdb_94512                CC1CCN1C(=O)C#C       2.92345    1.230530    0.923110   3.9330   81.44 -0.2425 -0.0247  0.2178  1269.7221  0.146086 -401.931828 -401.922419 -401.921475 -401.966636  33.635 -1790.613874 -1800.707984 -1810.783896 -1669.578683
94512    gdb_94513                CC1CCN1C(=O)C#N       2.90777    1.237360    0.926490   5.5274   75.97 -0.2657 -0.0480  0.2178  1243.1423  0.135608 -418.034460 -418.025341 -418.024397 -418.069214  31.798 -1706.412207 -1715.799114 -1725.282030 -1591.720504
94513    gdb_94514                CC1CNC1C(=O)C#N       2.69204    1.240010    1.042870   4.2202   73.87 -0.2482 -0.0826  0.1656  1186.1045  0.135131 -418.000064 -417.991011 -417.990067 -418.034698  32.058 -1684.828407 -1694.256730 -1703.739646 -1570.061403
94514    gdb_94515                CC1COC1C(=O)C#C       2.69499    1.270970    1.070010   3.9937   75.15 -0.2502 -0.0638  0.1864  1173.2711  0.133215 -421.779317 -421.770016 -421.769072 -421.814591  32.815 -1707.182788 -1716.456116 -1725.939032 -1593.177580
94515    gdb_94516                CC1COC1C(=O)C#N       2.67116    1.293620    1.066880   3.8632   69.91 -0.2732 -0.0915  0.1817  1147.6797  0.122504 -437.879204 -437.870175 -437.869230 -437.914334  31.105 -1621.258608 -1629.813438 -1638.702730 -1513.540413
94516    gdb_94517                CC1OCC1C(=O)C#C       2.81217    1.209160    1.045820   3.4033   75.44 -0.2523 -0.0677  0.1846  1188.6949  0.133350 -421.783972 -421.774743 -421.773799 -421.819122  32.779 -1710.103842 -1719.422351 -1728.905267 -1596.020823
94517    gdb_94518                CC1OCC1C(=O)C#N       2.79043    1.230180    1.045960   2.3984   70.24 -0.2687 -0.0959  0.1728  1161.2904  0.122633 -437.883589 -437.874625 -437.873680 -437.918701  31.042 -1624.010235 -1632.605853 -1641.495146 -1516.280745
94518    gdb_94519                CN1CCC1C(=O)C#C       2.44329    1.413150    0.946180   2.9478   79.89 -0.2211 -0.0582  0.1629  1231.7722  0.145177 -401.896952 -401.887539 -401.886595 -401.932198  33.673 -1768.728870 -1778.820470 -1788.896382 -1647.968528
94519    gdb_94520                CN1CCC1C(=O)C#N       2.32798    1.231670    1.164800   4.4513   74.63 -0.2420 -0.0865  0.1555  1177.1109  0.134708 -417.998713 -417.989564 -417.988620 -418.033709  31.913 -1683.980642 -1693.348724 -1702.831640 -1569.440797
94520    gdb_94521                OC1CCC1C(=O)C#C       3.06974    1.183090    0.996830   3.5014   76.35 -0.2554 -0.0700  0.1854  1206.7430  0.134489 -421.791622 -421.782869 -421.781925 -421.825668  32.525 -1714.904286 -1724.521489 -1734.004405 -1600.128497
94521    gdb_94522                OC1CCC1C(=O)C#N       3.07064    1.174380    0.995570   3.1344   70.92 -0.2750 -0.0974  0.1776  1186.5003  0.123748 -437.890859 -437.882337 -437.881393 -437.924883  30.898 -1628.572225 -1637.445202 -1646.335122 -1520.160005
94522    gdb_94523                OC1CNC1C(=O)C#C       3.12193    1.215240    0.989380   3.5532   72.45 -0.2333 -0.0709  0.1623  1183.4510  0.123026 -437.825134 -437.816387 -437.815442 -437.859283  31.925 -1587.329196 -1596.060984 -1604.950276 -1478.995415
94523    gdb_94524                OC1CNC1C(=O)C#N       3.10470    1.108230    1.059740   4.3947   68.23 -0.2586 -0.0966  0.1620  1169.5482  0.111978 -453.924701 -453.916102 -453.915157 -453.959151  30.435 -1501.204213 -1509.139692 -1517.435989 -1399.436686
94524    gdb_94525                OC1COC1C(=O)C#C       3.18722    1.213140    1.006100   2.3583   69.38 -0.2548 -0.0835  0.1713  1160.6908  0.110493 -457.705479 -457.696884 -457.695940 -457.739940  30.841 -1524.515545 -1532.454162 -1540.751086 -1423.115111
94525    gdb_94526                OC1COC1C(=O)C#N       2.68845    1.407300    1.099080   3.8041   62.80 -0.2752 -0.0899  0.1853  1073.1071  0.098917 -473.803701 -473.795053 -473.794109 -473.838013  29.829 -1437.546563 -1444.562741 -1452.266669 -1342.430004
94526    gdb_94527                CC1CCC1C(=O)C=O       2.48553    1.203370    1.105540   1.3472   76.37 -0.2465 -0.0935  0.1530  1215.4413  0.157235 -423.038192 -423.028771 -423.027827 -423.073690  33.487 -1869.286560 -1880.261693 -1890.930601 -1742.050953
94527    gdb_94528                CC1CCN1C(=N)C=O       3.18250    1.090890    0.866430   3.8064   80.07 -0.2298 -0.0687  0.1611  1342.9530  0.158608 -419.206827 -419.197536 -419.196592 -419.241429  33.284 -1814.231430 -1825.287512 -1835.956420 -1686.073385
94528    gdb_94529                CC1CCN1C(=O)C=O       2.63266    1.341440    0.951960   2.9233   75.13 -0.2431 -0.0706  0.1725  1230.7606  0.146313 -439.110086 -439.100828 -439.099884 -439.144794  32.528 -1765.796521 -1775.984757 -1786.060669 -1644.442555
94529    gdb_94530                CC1COC1C(=O)C=O       2.43060    1.369080    1.120490   2.0995   68.82 -0.2437 -0.1003  0.1433  1137.0831  0.133234 -458.954434 -458.945210 -458.944266 -458.989719  31.822 -1680.394428 -1689.715447 -1699.198363 -1566.140100
94530    gdb_94531                CC1OCC1C(=O)C=O       2.51421    1.297930    1.103140   1.0500   69.13 -0.2538 -0.1035  0.1503  1150.0780  0.133428 -458.959860 -458.950709 -458.949765 -458.995134  31.737 -1683.799292 -1693.166119 -1702.649035 -1569.538061
94531    gdb_94532                CN1CCC1C(=O)C=O       2.26712    1.322100    1.141730   1.9649   73.85 -0.2246 -0.0900  0.1346  1177.8854  0.145362 -439.070021 -439.060642 -439.059697 -439.105147  32.694 -1740.655373 -1750.767680 -1760.842965 -1619.563706
94532    gdb_94533                OC1CCC1C(=O)C=O       2.79556    1.201540    1.028670   1.6129   69.66 -0.2553 -0.1042  0.1511  1191.2207  0.134578 -458.966835 -458.958132 -458.957188 -459.001055  31.554 -1688.176168 -1697.824118 -1707.307034 -1573.253542
94533    gdb_94534                OC1CNC1C(=O)C=O       2.80059    1.160850    1.072240   2.0458   66.99 -0.2394 -0.1044  0.1349  1175.1811  0.122869 -475.000495 -474.991739 -474.990795 -475.035064  31.040 -1560.693949 -1569.419462 -1578.309382 -1452.367698
94534    gdb_94535                OC1COC1C(=O)C=O       2.91965    1.243980    1.037330   0.4433   62.47 -0.2530 -0.1145  0.1385  1141.2091  0.110497 -494.879399 -494.870841 -494.869896 -494.913970  29.926 -1496.976058 -1504.937264 -1513.233561 -1395.388626
94535    gdb_94536                CC(C)(C)C1CCC1O       2.21340    1.399000    1.120650   1.5651   88.26 -0.2551  0.0660  0.3211  1261.1319  0.227393 -389.485601 -389.475171 -389.474227 -389.519845  40.806 -2285.687727 -2301.361647 -2315.588531 -2117.808362
94536    gdb_94537                CC(C)(C)C1OCC1O       2.28756    1.426720    1.144960   2.4796   81.41 -0.2432  0.0552  0.2984  1211.0280  0.203207 -425.410720 -425.400260 -425.399316 -425.445458  39.307 -2102.365993 -2116.243355 -2129.284247 -1947.911555
94537    gdb_94538                CC(C)(O)C1CCC1O       2.44981    1.351620    1.126450   2.9136   81.50 -0.2457  0.0582  0.3039  1223.4782  0.204040 -425.423155 -425.413103 -425.412159 -425.457278  39.160 -2110.169067 -2124.302453 -2137.343345 -1955.328712
94538    gdb_94539                CC(C)(O)C1OCC1O       2.33568    1.518220    1.188020   3.5910   74.39 -0.2359  0.0456  0.2816  1141.8460  0.180253 -461.343827 -461.333989 -461.333045 -461.377761  37.499 -1924.056801 -1936.546740 -1948.401640 -1782.212784
94539    gdb_94540                CC1CCC1C(C)(C)C       2.29652    1.233590    1.052800   0.1101   95.32 -0.2744  0.0703  0.3446  1366.0525  0.250804 -353.557365 -353.546613 -353.545669 -353.592196  42.017 -2467.053516 -2484.303111 -2499.715987 -2286.427560
94540    gdb_94541                CC1CCC1C(C)(C)O       2.37007    1.285500    1.078750   1.4430   88.37 -0.2548  0.0636  0.3185  1300.8593  0.227325 -389.490592 -389.480158 -389.479213 -389.524981  40.773 -2288.819625 -2304.491034 -2318.717291 -2121.031248
94541    gdb_94542                CC1COC1C(C)(C)C       2.29136    1.323970    1.092090   1.6031   88.44 -0.2395  0.0720  0.3115  1295.5963  0.226983 -389.483159 -389.472489 -389.471545 -389.518520  40.324 -2284.155350 -2299.678668 -2313.905552 -2116.976913
94542    gdb_94543                CC1COC1C(C)(C)O       2.28618    1.455540    1.143490   1.7331   81.57 -0.2366  0.0620  0.2987  1213.4884  0.203178 -425.415144 -425.404720 -425.403776 -425.449679  39.388 -2105.142093 -2119.042045 -2132.082937 -1950.560271
94543    gdb_94544                CC1OCC1C(C)(C)C       2.34365    1.248900    1.052450   1.8209   87.88 -0.2389  0.0648  0.3036  1321.0070  0.226901 -389.480632 -389.470009 -389.469065 -389.515850  40.364 -2282.569635 -2298.122446 -2312.349330 -2115.301464
94544    gdb_94545                CC1OCC1C(C)(C)O       2.33707    1.438210    1.146350   2.1229   81.15 -0.2491  0.0720  0.3211  1205.1899  0.203641 -425.413925 -425.403813 -425.402869 -425.448028  38.981 -2104.377159 -2118.472894 -2131.513786 -1949.524253
94545    gdb_94546                CC1(CC1)C1CCC1O       2.34106    1.459350    1.152850   1.3632   84.39 -0.2442  0.0757  0.3198  1193.6452  0.205686 -388.267119 -388.257834 -388.256890 -388.300715  36.738 -2148.930926 -2163.546238 -2176.587130 -1994.015897
94546    gdb_94547                CC1(CC1)C1OCC1O       2.45844    1.485140    1.185720   2.5344   78.30 -0.2465  0.0595  0.3060  1143.5738  0.181229 -424.190276 -424.180875 -424.179931 -424.224491  35.355 -1964.378019 -1977.142807 -1988.997707 -1822.966356
94547    gdb_94548                CC1(CN1)C1OCC1O       2.50125    1.469100    1.264880   2.0388   74.49 -0.2441  0.0684  0.3125  1102.5578  0.171226 -440.238933 -440.230182 -440.229238 -440.272510  33.366 -1846.306553 -1858.590042 -1869.851946 -1710.871913
94548    gdb_94549                CC1(CO1)C1CCC1O       2.58601    1.412770    1.191840   2.5931   77.68 -0.2487  0.0739  0.3226  1147.4990  0.181618 -424.197308 -424.188209 -424.187265 -424.231007  35.037 -1968.790662 -1981.744958 -1993.599858 -1827.055204
94549    gdb_94550                CC1(CO1)C1OCC1O       2.47815    1.556420    1.287590   1.4490   70.48 -0.2523  0.0674  0.3197  1065.5963  0.158149 -460.122242 -460.113510 -460.112566 -460.155635  32.997 -1785.352839 -1796.759697 -1807.428605 -1656.540301
94550    gdb_94551                CC1CCC1C1(C)CC1       2.49534    1.267650    1.102670   0.1813   91.85 -0.2540  0.0794  0.3334  1288.3711  0.228808 -352.339653 -352.329902 -352.328958 -352.373731  38.219 -2330.779897 -2346.880522 -2361.107407 -2163.052388
94551    gdb_94552                CC1CCC1C1(C)CO1       2.55298    1.325500    1.143580   1.6891   84.90 -0.2592  0.0786  0.3377  1223.1506  0.204869 -388.268630 -388.259129 -388.258185 -388.302545  36.550 -2149.879092 -2164.358862 -2177.399754 -1995.164238
94552    gdb_94553                CC1CCC1C1(O)CC1       2.52530    1.347640    1.151110   1.3981   85.52 -0.2342  0.0628  0.2969  1215.9906  0.204593 -388.264734 -388.254978 -388.254034 -388.299058  37.422 -2147.434317 -2161.754072 -2174.794964 -1992.976114
94553    gdb_94554                CC1COC1C1(C)CC1       2.42027    1.413450    1.150270   1.6854   84.93 -0.2424  0.0782  0.3206  1209.5423  0.204958 -388.266232 -388.256585 -388.255640 -388.300852  36.500 -2148.374325 -2162.762479 -2175.802744 -1994.101865
94554    gdb_94555                CC1COC1C1(C)CN1       2.46353    1.444250    1.163260   2.0869   81.33 -0.2375  0.0745  0.3120  1177.9849  0.193950 -404.309899 -404.300410 -404.299466 -404.344273  35.526 -2027.171590 -2040.769710 -2053.217606 -1879.122136
94555    gdb_94556                CC1COC1C1(C)CO1       2.39430    1.515720    1.222000   1.7651   77.69 -0.2420  0.0728  0.3149  1136.2471  0.181150 -424.192489 -424.183208 -424.182263 -424.226431  34.794 -1965.766696 -1978.606786 -1990.461058 -1824.183723
94556    gdb_94557                CC1COC1C1(O)CC1       2.46246    1.456330    1.166970   1.1865   77.74 -0.2416  0.0663  0.3078  1154.0707  0.181183 -424.190958 -424.181581 -424.180636 -424.225224  35.395 -1964.805980 -1977.585828 -1989.440101 -1823.426320
94557    gdb_94558                CC1OCC1C1(C)CC1       2.42541    1.392630    1.133140   1.7222   84.68 -0.2400  0.0835  0.3235  1213.9207  0.205088 -388.263248 -388.253741 -388.252797 -388.297531  36.418 -2146.501839 -2160.977844 -2174.018736 -1992.017908
94558    gdb_94559                CC1OCC1C1(C)CO1       2.57841    1.370160    1.147510   2.8175   77.62 -0.2417  0.0783  0.3200  1173.3859  0.180933 -424.191287 -424.181947 -424.181003 -424.225427  34.891 -1965.012431 -1977.815497 -1989.670397 -1823.553704
94559    gdb_94560                CC1OCC1C1(O)CC1       2.73735    1.274850    1.126060   3.1914   78.32 -0.2326  0.0581  0.2907  1196.5950  0.180577 -424.187877 -424.178158 -424.177214 -424.223088  35.757 -1962.872625 -1975.437865 -1987.292765 -1822.085961
94560    gdb_94561                OC1CCC1C1(O)CC1       2.64314    1.370410    1.172960   2.6083   78.19 -0.2371  0.0542  0.2913  1157.8817  0.181852 -424.195070 -424.186003 -424.185059 -424.228608  35.505 -1967.386297 -1980.360673 -1992.215573 -1825.549810
94561    gdb_94562                OC1COC1C1(O)CC1       2.79358    1.380620    1.196090   1.1426   71.29 -0.2524  0.0671  0.3196  1108.8980  0.158957 -460.123523 -460.115051 -460.114107 -460.156654  32.867 -1786.156678 -1797.726689 -1808.395597 -1657.179733
94562    gdb_94563                  CC1CCC1C1CCC1       2.80656    1.131760    0.887340   0.1019   92.75 -0.2696  0.0811  0.3507  1424.7098  0.230090 -352.340455 -352.331084 -352.330140 -352.374757  36.266 -2331.283159 -2347.622238 -2361.849122 -2163.696213
94563    gdb_94564                  CC1CCC1C1CCO1       2.77426    1.253790    1.109750   1.5767   85.26 -0.2427  0.0770  0.3197  1244.4231  0.206484 -388.265553 -388.256494 -388.255550 -388.299595  34.405 -2147.948247 -2162.705376 -2175.746268 -1993.313086
94564    gdb_94565                  CC1CCC1C1COC1       2.89249    1.137750    0.892190   2.0401   84.88 -0.2409  0.0738  0.3148  1368.3526  0.206352 -388.258731 -388.249470 -388.248526 -388.293576  34.421 -2143.667380 -2158.297753 -2171.338645 -1989.536110
94565    gdb_94566                  CC1COC1C1CCC1       3.08057    1.092320    0.882780   1.6945   85.83 -0.2377  0.0737  0.3115  1400.9337  0.206259 -388.264394 -388.255072 -388.254128 -388.299904  34.535 -2147.220964 -2161.813058 -2174.853950 -1993.506987
94566    gdb_94567                  CC1COC1C1CCO1       2.83872    1.346200    1.170410   1.1229   77.96 -0.2341  0.0771  0.3111  1163.9660  0.182832 -424.189898 -424.181046 -424.180101 -424.223993  32.605 -1964.140821 -1977.250111 -1989.104384 -1822.653856
94567    gdb_94568                  CC1COC1C1COC1       3.13181    1.113750    0.900840   2.7069   77.89 -0.2421  0.0667  0.3088  1333.3163  0.182466 -424.182190 -424.172981 -424.172037 -424.218567  32.683 -1959.303981 -1972.189251 -1984.044151 -1819.248992
94568    gdb_94569                  CC1OCC1C1CCC1       3.07024    1.085880    0.873720   1.7544   85.53 -0.2388  0.0809  0.3197  1399.3479  0.206171 -388.264660 -388.255400 -388.254456 -388.299500  34.577 -2147.387881 -2162.018881 -2175.059773 -1993.253473
94569    gdb_94570                  CC1OCC1C1CCO1       3.02991    1.206800    1.066030   3.1205   78.18 -0.2378  0.0742  0.3120  1228.9720  0.182536 -424.188250 -424.179298 -424.178354 -424.222770  32.722 -1963.106686 -1976.153225 -1988.008125 -1821.886413
94570    gdb_94571                  CC1OCC1C1COC1       3.15357    1.094600    0.880750   0.4333   77.80 -0.2461  0.0699  0.3161  1340.5825  0.182399 -424.182066 -424.172892 -424.171948 -424.217617  32.728 -1959.226170 -1972.133403 -1983.988303 -1818.652859
94571    gdb_94572                  OC1CCC1C1CCC1       2.88277    1.147170    0.902190   1.4321   85.39 -0.2495  0.0634  0.3130  1366.0519  0.206774 -388.267324 -388.258269 -388.257324 -388.301347  34.982 -2149.059565 -2163.819204 -2176.859469 -1994.412482
94572    gdb_94573                  OC1CCC1C1CCO1       2.78516    1.332690    1.157290   2.8333   77.66 -0.2456  0.0692  0.3147  1163.1902  0.183813 -424.195255 -424.186767 -424.185823 -424.228710  32.538 -1967.502386 -1980.840090 -1992.694990 -1825.613816
94573    gdb_94574                  OC1CCC1C1COC1       3.01105    1.167090    0.916970   3.3699   78.02 -0.2349  0.0653  0.3002  1301.2062  0.182643 -424.185616 -424.176513 -424.175568 -424.220612  33.299 -1961.453827 -1974.405613 -1986.259885 -1820.532248
94574    gdb_94575                  OC1COC1C1CCC1       3.12284    1.135650    0.907980   2.3258   79.09 -0.2415  0.0586  0.3001  1329.8412  0.182489 -424.188456 -424.179355 -424.178410 -424.223319  33.450 -1963.235953 -1976.188993 -1988.043266 -1822.230915
94575    gdb_94576                  OC1COC1C1CCO1       2.84483    1.433320    1.224910   1.8211   70.55 -0.2454  0.0649  0.3103  1083.3632  0.160038 -460.119855 -460.111608 -460.110664 -460.153413  30.618 -1783.854975 -1795.566175 -1806.235083 -1655.145976
94576    gdb_94577                  OC1COC1C1COC1       3.17945    1.162500    0.928090   3.6596   71.14 -0.2393  0.0516  0.2909  1260.0058  0.158770 -460.106705 -460.097741 -460.096796 -460.142032  31.589 -1775.603231 -1786.864508 -1797.532788 -1648.004296
94577    gdb_94578                 CC(=O)CC1CCC1O       2.98360    0.937270    0.808770   2.5761   78.61 -0.2458 -0.0117  0.2341  1485.6238  0.180226 -424.236388 -424.226323 -424.225379 -424.272647  36.321 -1993.313714 -2005.661836 -2017.516736 -1853.184679
94578    gdb_94579                 CC(=O)CC1OCC1O       3.15241    0.929530    0.844790   3.6780   72.55 -0.2394 -0.0067  0.2327  1433.3715  0.156075 -460.157240 -460.147216 -460.146272 -460.194271  34.715 -1807.314399 -1817.910516 -1828.579424 -1680.784739
94579    gdb_94580                 CC(=O)NC1CCC1O       3.29275    0.944820    0.825230   3.9035   77.98 -0.2370  0.0386  0.2755  1454.5280  0.169775 -440.309895 -440.299904 -440.298960 -440.346795  35.578 -1890.835847 -1902.341224 -1913.603128 -1757.486419
94580    gdb_94581                 CC(=O)OC1CCC1O       2.90402    1.098890    0.920520   1.4860   72.18 -0.2618  0.0084  0.2702  1321.4395  0.157408 -460.188516 -460.178962 -460.178017 -460.224153  34.154 -1826.940370 -1837.831416 -1848.499697 -1699.535963
94581    gdb_94582                 CC1CCC1CC(C)=O       3.17822    0.913790    0.774370   2.4661   86.02 -0.2407 -0.0075  0.2332  1564.4924  0.203639 -388.310155 -388.299806 -388.298862 -388.346611  37.569 -2175.936403 -2189.884046 -2202.924938 -2022.816050
94582    gdb_94583                 CC1CCC1CC(N)=O       3.18266    0.900490    0.804260   3.3028   82.51 -0.2426  0.0351  0.2777  1514.5927  0.193450 -404.381309 -404.371008 -404.370064 -404.418188  37.223 -2071.982007 -2085.070590 -2097.518486 -1925.504464
94583    gdb_94584                 CC1CCC1NC(C)=O       3.11536    0.916220    0.833490   3.4062   84.63 -0.2397  0.0353  0.2750  1509.8956  0.193265 -404.383241 -404.372980 -404.372036 -404.419957  36.932 -2073.194355 -2086.308038 -2098.755934 -1926.614527
94584    gdb_94585                 CC1CCC1NC(N)=O       3.20797    0.919200    0.826190   3.5110   80.49 -0.2380  0.0576  0.2956  1478.7716  0.183025 -420.444636 -420.434847 -420.433903 -420.480108  36.426 -1963.116098 -1975.636785 -1987.491685 -1822.133024
94585    gdb_94586                 CC1CCC1OC(C)=O       3.16735    1.032620    0.851190   1.8868   79.51 -0.2649  0.0184  0.2832  1423.6018  0.180715 -424.263277 -424.253269 -424.252325 -424.299726  35.565 -2010.186803 -2022.570694 -2034.425594 -1870.176995
94586    gdb_94587                 CC1CCC1OC(N)=O       3.24841    1.031580    0.855970   2.3751   75.76 -0.2649  0.0580  0.3229  1388.2984  0.170548 -440.327524 -440.317916 -440.316971 -440.363416  35.135 -1901.898203 -1913.643916 -1924.905193 -1767.916246
94587    gdb_94588          CC1CC[NH+]1CC([O-])=O       3.35872    0.954770    0.845110   5.6280   75.83 -0.2386  0.0235  0.2621  1410.4006  0.170822 -440.302360 -440.293255 -440.292311 -440.336931  33.501 -1886.107566 -1898.168917 -1909.430821 -1751.296670
94588    gdb_94589         CC1C[NH2+]C1CC([O-])=O       3.14876    1.024510    0.837150   6.4540   75.52 -0.2461  0.0288  0.2750  1388.6588  0.171739 -440.307133 -440.298147 -440.297203 -440.341501  33.210 -1889.102667 -1901.238691 -1912.500595 -1754.164386
94589    gdb_94590                 CC1COC1CC(C)=O       3.02848    0.974860    0.863300   3.4991   79.59 -0.2370 -0.0077  0.2293  1434.0780  0.180334 -424.233392 -424.223321 -424.222377 -424.270011  35.636 -1991.433697 -2003.778054 -2015.632954 -1851.530565
94590    gdb_94591                 CC1COC1CC(N)=O       3.17820    1.009090    0.825400   4.1130   75.72 -0.2351  0.0361  0.2712  1409.2835  0.170771 -440.308424 -440.298908 -440.297964 -440.343646  34.744 -1889.912781 -1901.716225 -1912.978129 -1755.510393
94591    gdb_94592         CC1[NH2+]CC1CC([O-])=O       3.68197    0.957230    0.874840   5.3533   74.79 -0.2523  0.0193  0.2716  1372.5840  0.172009 -440.328291 -440.319180 -440.318236 -440.362522  33.945 -1902.379502 -1914.437088 -1925.698992 -1767.355253
94592    gdb_94593                 CC1OCC1CC(C)=O       3.20021    0.941360    0.790510   3.1823   78.88 -0.2400 -0.0157  0.2243  1497.4260  0.179867 -424.234390 -424.224191 -424.223246 -424.271113  35.827 -1992.059951 -2004.323987 -2016.178259 -1852.222080
94593    gdb_94594                 CC1OCC1CC(N)=O       3.28611    0.957390    0.794990   4.2858   75.30 -0.2371  0.0270  0.2641  1449.2657  0.169699 -440.305664 -440.295617 -440.294673 -440.342133  35.514 -1888.180856 -1899.651093 -1910.912997 -1754.560972
94594    gdb_94595                 CC1OCC1NC(C)=O       3.14653    0.924440    0.849680   2.9016   77.03 -0.2476  0.0257  0.2733  1449.8390  0.169148 -440.305488 -440.295262 -440.294318 -440.343682  35.290 -1888.070415 -1899.428327 -1910.690231 -1755.532984
94595    gdb_94596                 CC1OCC1NC(N)=O       3.25651    0.921320    0.837490   3.5371   73.04 -0.2481  0.0497  0.2978  1425.5318  0.159013 -456.367018 -456.357340 -456.356396 -456.402919  34.797 -1778.076872 -1788.889480 -1799.558388 -1650.477937
94596    gdb_94597                 CC1OCC1OC(C)=O       3.16906    1.069620    0.874130   2.2215   72.24 -0.2517  0.0076  0.2593  1354.2465  0.156670 -460.184832 -460.174977 -460.174033 -460.221440  33.882 -1824.628627 -1835.330793 -1845.999701 -1697.833531
94597    gdb_94598                 CC1OCC1OC(N)=O       3.25818    1.077740    0.881140   3.2831   68.44 -0.2486  0.0487  0.2973  1314.0814  0.146454 -476.249294 -476.239809 -476.238865 -476.284955  33.531 -1716.474941 -1726.520105 -1736.596017 -1595.462968
94598    gdb_94599          C[NH+]1CCC1CC([O-])=O       2.94330    1.142160    0.931800   5.6668   76.04 -0.2484  0.0220  0.2703  1293.7115  0.171430 -440.302598 -440.293639 -440.292694 -440.336871  33.049 -1886.256913 -1898.409880 -1909.671157 -1751.259020
94599    gdb_94600                 NC(=O)CC1CCC1O       3.04850    0.954150    0.836930   3.0837   75.27 -0.2410  0.0374  0.2784  1424.8229  0.169968 -440.307689 -440.297739 -440.296795 -440.344250  36.023 -1889.451562 -1900.982667 -1912.244571 -1755.889409
94600    gdb_94601                 NC(=O)CC1OCC1O       3.23903    1.029390    0.840920   5.2788   68.94 -0.2328  0.0389  0.2717  1342.9106  0.146810 -476.232121 -476.222688 -476.221744 -476.267470  33.745 -1705.698729 -1715.776523 -1725.852435 -1584.490973
94601    gdb_94602                 NC(=O)NC1CCC1O       3.30809    0.955460    0.830010   3.5646   73.36 -0.2361  0.0592  0.2952  1412.6737  0.159410 -456.369967 -456.360386 -456.359441 -456.405282  35.090 -1779.927396 -1790.800872 -1801.469152 -1651.960741
94602    gdb_94603                 NC(=O)OC1CCC1O       2.95993    1.077410    0.980870   3.3656   68.81 -0.2573  0.0498  0.3071  1272.5867  0.147239 -476.252397 -476.243253 -476.242309 -476.287660  33.663 -1718.422101 -1728.681246 -1738.757158 -1597.160380
94603    gdb_94604         [NH3+]C1CCC1CC([O-])=O       2.97303    1.029290    0.892270  16.6082   84.02 -0.1560 -0.0294  0.1266  1345.6938  0.170887 -440.220527 -440.211194 -440.210249 -440.255922  34.048 -1834.756622 -1846.674901 -1857.936177 -1700.462794
94604    gdb_94605         NC1C[NH2+]C1CC([O-])=O       3.21110    1.019760    0.838710   5.4816   72.17 -0.2441  0.0261  0.2702  1359.8139  0.160978 -456.352812 -456.344036 -456.343091 -456.386866  32.740 -1769.162479 -1780.541100 -1791.209380 -1640.404535
94605    gdb_94606         [NH3+]C1COC1CC([O-])=O       2.18693    0.879040    0.705420   4.8516   73.85 -0.1536  0.0274  0.1809  1603.2737  0.142190 -476.167809 -476.156012 -476.155068 -476.208724  38.288 -1665.342370 -1673.936733 -1684.012645 -1547.627329
94606    gdb_94607         OC1C[NH2+]C1CC([O-])=O       3.23942    1.029770    0.853070   6.4496   68.63 -0.2462  0.0305  0.2767  1326.6476  0.148155 -476.232637 -476.223880 -476.222936 -476.267492  31.928 -1706.022523 -1716.524514 -1726.600426 -1584.504778
94607    gdb_94608                  CC1CCC1CC1CC1       3.34867    0.874710    0.778050   0.1962   92.65 -0.2624  0.0852  0.3476  1603.0602  0.229421 -352.337294 -352.327606 -352.326661 -352.372247  37.208 -2329.299603 -2345.439762 -2359.666018 -2162.121165
94608    gdb_94609                  CC1CCC1CC1CO1       3.60924    0.841990    0.755520   1.6231   86.14 -0.2609  0.0842  0.3451  1593.9117  0.205470 -388.260745 -388.251259 -388.250315 -388.295810  35.468 -2144.931184 -2159.420366 -2172.461258 -1990.937965
94609    gdb_94610                  CC1CCC1CN1CC1       3.42887    0.911230    0.803200   0.9303   89.77 -0.2287  0.0849  0.3136  1539.3705  0.217688 -368.370801 -368.361290 -368.360346 -368.405564  36.151 -2201.721376 -2217.083423 -2230.717311 -2040.801085
94610    gdb_94611                  CC1CCC1OC1CC1       3.53356    0.927140    0.824830   0.9296   86.63 -0.2394  0.0866  0.3259  1509.8020  0.205007 -388.259861 -388.250343 -388.249399 -388.295038  35.871 -2144.376466 -2158.845568 -2171.886460 -1990.453528
94611    gdb_94612                  CC1COC1CC1CC1       3.36331    0.935710    0.815280   1.7207   85.86 -0.2376  0.0857  0.3233  1512.9871  0.205489 -388.261700 -388.252079 -388.251135 -388.297436  35.528 -2145.530455 -2159.934924 -2172.975816 -1991.958295
94612    gdb_94613                  CC1COC1CC1CO1       3.59818    0.881070    0.780900   2.5639   79.09 -0.2437  0.0795  0.3231  1521.5390  0.181500 -424.185158 -424.175686 -424.174742 -424.222890  33.803 -1961.166428 -1973.886663 -1985.741563 -1821.961714
94613    gdb_94614                  CC1COC1CN1CC1       3.39719    0.983940    0.842400   1.9667   82.80 -0.2291  0.0794  0.3085  1448.0747  0.193749 -404.295374 -404.285931 -404.284986 -404.330766  34.513 -2018.057021 -2031.684007 -2044.131275 -1870.646372
94614    gdb_94615                  CC1OCC1CC1CC1       3.38278    0.890780    0.779170   1.8499   85.52 -0.2380  0.0870  0.3250  1553.3397  0.205513 -388.261424 -388.251817 -388.250873 -388.297038  35.542 -2145.357262 -2159.770516 -2172.811408 -1991.708546
94615    gdb_94616                  CC1OCC1CC1CO1       3.60230    0.859150    0.765890   1.6819   78.92 -0.2431  0.0850  0.3281  1532.9313  0.181585 -424.184544 -424.175207 -424.174263 -424.219865  33.772 -1960.781137 -1973.586086 -1985.440986 -1820.063499
94616    gdb_94617                  CC1OCC1CN1CC1       3.45202    0.929440    0.804490   1.5397   82.67 -0.2356  0.0838  0.3194  1489.7968  0.193766 -404.294730 -404.285316 -404.284372 -404.330088  34.480 -2017.652906 -2031.298089 -2043.745985 -1870.220921
94617    gdb_94618                  CC1OCC1OC1CC1       3.47360    0.981930    0.848460   2.0708   79.10 -0.2435  0.0764  0.3199  1424.7243  0.181018 -424.181169 -424.171796 -424.170851 -424.216534  34.223 -1958.663294 -1971.445653 -1983.299925 -1817.973267
94618    gdb_94619                  OC1CCC1CC1CC1       3.20403    0.921200    0.794140   1.3309   85.68 -0.2522  0.0733  0.3255  1525.0839  0.205793 -388.262822 -388.253290 -388.252346 -388.297847  36.110 -2146.234520 -2160.694837 -2173.735729 -1992.216201
94619    gdb_94620                  OC1CCC1CC1CO1       3.37090    0.895020    0.788280   2.2191   79.08 -0.2566  0.0715  0.3281  1498.8422  0.181845 -424.186668 -424.177378 -424.176433 -424.221542  34.352 -1962.113966 -1974.948408 -1986.802681 -1821.115832
94620    gdb_94621                  OC1CCC1CN1CC1       3.24802    0.968350    0.826030   1.7334   82.74 -0.2260  0.0717  0.2976  1456.2005  0.194127 -404.296428 -404.287120 -404.286176 -404.331016  35.025 -2018.718416 -2032.430115 -2044.878011 -1870.803249
94621    gdb_94622                  OC1CCC1OC1CC1       3.16109    1.047590    0.887040   2.4130   79.06 -0.2449  0.0698  0.3147  1376.8640  0.181844 -424.185727 -424.176702 -424.175758 -424.220435  34.354 -1961.523481 -1974.524212 -1986.379112 -1820.421179
94622    gdb_94623                  OC1COC1CC1CC1       3.37822    0.961800    0.831980   2.3986   78.94 -0.2409  0.0621  0.3029  1442.7840  0.181708 -424.185569 -424.176117 -424.175173 -424.221181  34.443 -1961.424334 -1974.157119 -1986.012019 -1820.889301
94623    gdb_94624                  OC1COC1CC1CO1       3.67584    0.900900    0.796270   3.0031   72.26 -0.2480  0.0584  0.3065  1451.1090  0.157824 -460.109224 -460.100023 -460.099078 -460.144610  32.698 -1777.183927 -1788.296484 -1798.964764 -1649.622015
94624    gdb_94625                  OC1COC1CN1CC1       3.44524    1.006090    0.858720   2.5887   75.86 -0.2263  0.0582  0.2845  1381.2528  0.170039 -440.219313 -440.210085 -440.209141 -440.254380  33.394 -1833.994826 -1845.978993 -1857.240897 -1699.495175
94625    gdb_94626                   CC1CCC1CCC#C       3.73425    0.737880    0.661470   0.8964   92.09 -0.2555  0.0583  0.3138  1754.9045  0.204470 -351.118614 -351.108495 -351.107551 -351.154119  37.864 -2192.418555 -2206.511152 -2219.552044 -2038.957464
94626    gdb_94627                   CC1CCC1CCC#N       3.24820    0.778320    0.689060   4.3441   86.90 -0.2971  0.0382  0.3353  1677.4388  0.194223 -367.227772 -367.218025 -367.217081 -367.263075  35.781 -2112.312011 -2125.748861 -2138.196757 -1965.101537
94627    gdb_94628                   CC1CCC1NCC#N       3.78174    0.777320    0.691750   4.3026   83.95 -0.2390  0.0240  0.2630  1644.3671  0.182883 -383.263530 -383.253914 -383.252970 -383.298781  35.106 -1986.146306 -1998.776180 -2010.631080 -1845.280576
94628    gdb_94629                   CC1CCC1OCC#C       3.76146    0.825970    0.729840   1.1836   85.63 -0.2490  0.0348  0.2838  1596.4229  0.180100 -387.034823 -387.024888 -387.023944 -387.070390  36.335 -2003.505715 -2015.936041 -2027.790941 -1863.198468
94629    gdb_94630                   CC1CCC1OCC#N       3.11891    1.017470    0.870630   3.2122   79.28 -0.2725  0.0124  0.2849  1379.7897  0.170153 -403.142044 -403.132594 -403.131650 -403.177287  34.181 -1922.183686 -1934.029174 -1945.291078 -1788.050500
94630    gdb_94631                   CC1CCN1CCC#N       3.96096    0.761480    0.679740   4.4810   84.28 -0.2229  0.0384  0.2613  1662.8076  0.182379 -383.266047 -383.256391 -383.255447 -383.301384  34.891 -1987.725746 -2000.330520 -2012.185420 -1846.913982
94631    gdb_94632                   CC1COC1CCC#C       3.51772    0.786990    0.696040   2.1388   84.93 -0.2454  0.0583  0.3038  1658.7947  0.180659 -387.043233 -387.033229 -387.032285 -387.079289  36.160 -2008.783066 -2021.170093 -2033.024994 -1868.782670
94632    gdb_94633                   CC1COC1CCC#N       3.53856    0.787370    0.697490   4.8871   79.85 -0.2593  0.0389  0.2981  1622.7320  0.170532 -403.152388 -403.142788 -403.141844 -403.188150  34.000 -1928.674639 -1940.426000 -1951.687904 -1794.867130
94633    gdb_94634                   CC1OCC1CCC#C       3.59483    0.759050    0.677320   1.3759   84.70 -0.2441  0.0521  0.2963  1683.8946  0.180512 -387.042251 -387.032248 -387.031304 -387.078261  36.182 -2008.166852 -2020.554507 -2032.409407 -1868.137591
94634    gdb_94635                   CC1OCC1CCC#N       3.60696    0.758280    0.676900   3.4176   79.68 -0.2547  0.0315  0.2863  1650.6287  0.170333 -403.150573 -403.140957 -403.140013 -403.186381  34.050 -1927.535711 -1939.277031 -1950.538935 -1793.757067
94635    gdb_94636                   CC1OCC1NCC#N       3.75082    0.788510    0.697690   2.8214   76.60 -0.2505  0.0156  0.2661  1589.1838  0.158683 -419.185236 -419.175622 -419.174678 -419.221458  33.524 -1800.682884 -1811.536279 -1822.205187 -1673.541403
94636    gdb_94637                   CC1OCC1OCC#C       3.65666    0.847780    0.744420   1.9267   78.39 -0.2486  0.0260  0.2745  1531.8922  0.156092 -422.956344 -422.946541 -422.945597 -422.992294  34.643 -1817.926203 -1828.661627 -1839.330535 -1690.974230
94637    gdb_94638                   CC1OCC1OCC#N       3.66449    0.848140    0.744400   3.6324   73.41 -0.2601  0.0028  0.2629  1500.4517  0.145775 -439.061456 -439.052012 -439.051068 -439.097285  32.597 -1735.280758 -1745.352278 -1755.428190 -1614.630230
94638    gdb_94639                   OC1CCC1CCC#C       3.33243    0.789110    0.700640   2.1814   84.93 -0.2540  0.0582  0.3122  1645.6851  0.180816 -387.044275 -387.034362 -387.033418 -387.079591  36.757 -2009.436930 -2021.881061 -2033.735961 -1868.972178
94639    gdb_94640                   OC1CCC1CCC#N       3.35774    0.787840    0.700050   5.5220   79.81 -0.2672  0.0396  0.3068  1612.6822  0.170675 -403.153596 -403.144075 -403.143131 -403.188719  34.596 -1929.432670 -1941.233604 -1952.495509 -1795.224183
94640    gdb_94641                   OC1CCC1NCC#N       4.02103    0.793170    0.711380   5.6063   77.12 -0.2335  0.0282  0.2617  1568.4870  0.159143 -419.189174 -419.179770 -419.178826 -419.224250  33.938 -1803.154014 -1814.139187 -1824.808095 -1675.293408
94641    gdb_94642                   OC1CCC1OCC#C       3.22935    0.908310    0.793730   2.3524   78.22 -0.2513  0.0244  0.2756  1470.4399  0.157001 -422.961644 -422.952199 -422.951255 -422.996680  34.771 -1821.252001 -1832.212073 -1842.880981 -1693.726485
94642    gdb_94643                   OC1CCC1OCC#N       3.30390    1.033590    0.856340   1.8905   72.16 -0.2638  0.0013  0.2651  1327.6702  0.146881 -439.067384 -439.058352 -439.057408 -439.102219  32.759 -1739.000631 -1749.330685 -1759.406597 -1617.726360
94643    gdb_94644                   OC1COC1CCC#C       3.58522    0.803630    0.710970   3.0355   78.07 -0.2477  0.0525  0.3003  1587.3293  0.156813 -422.967009 -422.957190 -422.956246 -423.002743  35.095 -1824.618587 -1835.343971 -1846.012879 -1697.531072
94644    gdb_94645                   OC1COC1CCC#N       3.60597    0.805140    0.713490   6.0667   73.00 -0.2635  0.0377  0.3012  1549.7395  0.146668 -439.076350 -439.066921 -439.065977 -439.111914  32.928 -1744.626877 -1754.707809 -1764.783721 -1623.810059
94645    gdb_94646                   CC1CCC1CCC=O       3.83536    0.686030    0.624120   2.9063   87.37 -0.2463 -0.0178  0.2285  1825.4667  0.204376 -388.296355 -388.286230 -388.285286 -388.332582  36.624 -2167.276779 -2181.364984 -2194.405876 -2014.012726
94646    gdb_94647                   CC1CCC1CNC=O       3.11941    0.864960    0.726360   3.7228   84.17 -0.2481  0.0347  0.2828  1597.3620  0.194318 -404.368754 -404.358888 -404.357943 -404.404923  35.812 -2064.103632 -2077.465181 -2089.912449 -1917.180557
94647    gdb_94648                   CC1CCC1COC=O       3.63120    0.794940    0.724060   4.2744   80.13 -0.2748  0.0114  0.2862  1605.5017  0.181518 -424.240314 -424.230615 -424.229671 -424.276406  34.618 -1995.777314 -2008.355105 -2020.210005 -1855.543485
94648    gdb_94649                   CC1CCC1OCC=O       3.93058    0.755380    0.677920   2.8348   80.02 -0.2557 -0.0272  0.2285  1677.6787  0.179759 -424.215955 -424.205907 -424.204963 -424.252437  35.327 -1980.491823 -1992.850612 -2004.705512 -1840.502722
94649    gdb_94650                   CC1COC1CCC=O       3.70956    0.726530    0.652180   3.7646   80.40 -0.2460 -0.0171  0.2289  1730.0146  0.180486 -424.221178 -424.211106 -424.210162 -424.258897  34.924 -1983.769302 -1996.113032 -2007.967932 -1844.556430
94650    gdb_94651                   CC1COC1CNC=O       3.48088    0.851310    0.729220   3.6674   77.29 -0.2452  0.0333  0.2785  1560.3993  0.170725 -440.294266 -440.284639 -440.283695 -440.330357  33.911 -1881.028509 -1892.762299 -1904.024203 -1747.171426
94651    gdb_94652                   CC1COC1COC=N       3.68801    0.887530    0.773340   4.8184   77.64 -0.2459  0.0309  0.2768  1504.8851  0.169926 -440.259751 -440.250035 -440.249090 -440.296042  33.982 -1859.370035 -1871.047978 -1882.309254 -1725.638455
94652    gdb_94653                   CC1COC1COC=O       3.69623    0.885570    0.778600   5.7985   72.87 -0.2586  0.0143  0.2730  1473.4927  0.157769 -460.163372 -460.153913 -460.152969 -460.199038  32.948 -1811.162284 -1822.112944 -1832.781852 -1683.776074
94653    gdb_94654                   CC1OCC1CCC=O       3.71238    0.706950    0.636600   1.3670   80.11 -0.2485 -0.0242  0.2243  1751.3632  0.180462 -424.219700 -424.209713 -424.208769 -424.256328  34.933 -1982.841844 -1995.238912 -2007.093812 -1842.944360
94654    gdb_94655                   CC1OCC1CNC=O       3.25880    0.888540    0.799820   2.4354   76.13 -0.2456  0.0249  0.2705  1477.5326  0.170300 -440.292108 -440.282329 -440.281385 -440.328434  34.243 -1879.674344 -1891.312754 -1902.574658 -1745.964726
94655    gdb_94656                   CC1OCC1COC=N       3.96578    0.763740    0.686810   3.0286   78.36 -0.2504  0.0181  0.2686  1651.7635  0.169554 -440.260034 -440.250129 -440.249185 -440.296954  34.087 -1859.547620 -1871.106964 -1882.368868 -1726.210743
94656    gdb_94657                   CC1OCC1COC=O       3.79588    0.800140    0.724150   3.4148   73.32 -0.2572  0.0032  0.2604  1559.5164  0.157539 -460.163166 -460.153625 -460.152681 -460.199208  32.973 -1811.033017 -1821.932221 -1832.601129 -1683.882751
94657    gdb_94658                   CC1OCC1NCC=O       3.93214    0.716140    0.643360   1.3990   76.59 -0.2406 -0.0307  0.2099  1715.7498  0.168780 -440.258123 -440.248145 -440.247201 -440.294903  34.550 -1858.348451 -1869.861986 -1881.123890 -1724.923722
94658    gdb_94659                   CC1OCC1OCC=O       3.87085    0.770790    0.686680   1.7812   72.99 -0.2548 -0.0344  0.2204  1616.0281  0.155666 -460.137110 -460.127183 -460.126239 -460.173989  33.691 -1794.682643 -1805.339628 -1816.008536 -1668.057601
94659    gdb_94660                   OC1CCC1CCC=O       3.32033    0.744170    0.671170   3.8854   80.00 -0.2445 -0.0160  0.2285  1693.9453  0.180658 -424.222355 -424.212402 -424.211458 -424.258539  35.542 -1984.507880 -1996.926283 -2008.781183 -1844.331782
94660    gdb_94661                   OC1CCC1CNC=O       3.34678    0.877140    0.827310   3.6374   76.38 -0.2454  0.0344  0.2797  1458.3195  0.170731 -440.294589 -440.284931 -440.283987 -440.330349  34.675 -1881.231194 -1892.945532 -1904.207436 -1747.166406
94661    gdb_94662                   OC1CCC1COC=N       3.75502    0.773360    0.684750   2.6201   78.08 -0.2611  0.0212  0.2823  1644.5034  0.170112 -440.262517 -440.252796 -440.251851 -440.298626  34.502 -1861.105725 -1872.780530 -1884.041807 -1727.259938
94662    gdb_94663                   OC1CCC1COC=O       3.61465    0.826710    0.740290   5.2512   73.07 -0.2713  0.0121  0.2834  1523.3405  0.157894 -460.166988 -460.157497 -460.156552 -460.202842  33.489 -1813.431357 -1824.361936 -1835.030216 -1686.163119
94663    gdb_94664                   OC1CCC1OCC=O       3.57509    0.845140    0.746040   2.9785   72.66 -0.2517 -0.0313  0.2204  1519.5187  0.156508 -460.141489 -460.131871 -460.130927 -460.177653  33.869 -1797.430505 -1808.281390 -1818.950298 -1670.356794
94664    gdb_94665                   OC1COC1CCC=O       3.75529    0.743390    0.666940   4.9057   73.53 -0.2438 -0.0142  0.2296  1653.0164  0.156763 -460.145215 -460.135403 -460.134459 -460.181669  33.825 -1799.768603 -1810.497752 -1821.166660 -1672.876871
94665    gdb_94666                   OC1COC1CNC=O       3.59488    0.866650    0.745930   4.7895   70.45 -0.2439  0.0348  0.2787  1488.6831  0.146971 -476.217994 -476.208558 -476.207614 -476.253892  32.803 -1696.833909 -1706.909821 -1716.985733 -1575.970656
94666    gdb_94667                   OC1COC1COC=N       3.72646    0.908460    0.790780   5.6882   70.69 -0.2457  0.0337  0.2793  1431.2525  0.146163 -476.183961 -476.174465 -476.173520 -476.219847  32.869 -1675.477895 -1685.516157 -1695.591441 -1554.607112
94667    gdb_94668                   OC1COC1COC=O       3.72278    0.908070    0.797550   6.5674   65.95 -0.2616  0.0169  0.2785  1398.5556  0.134005 -496.087780 -496.078516 -496.077572 -496.123274  31.827 -1627.394391 -1636.689682 -1646.172598 -1513.015188
94668    gdb_94669              CC12CC1(C)C(O)CC2       2.12962    1.670700    1.275310   1.5356   84.86 -0.2511  0.0657  0.3168  1137.6408  0.205768 -388.304314 -388.294927 -388.293983 -388.337544  37.227 -2172.271123 -2186.822429 -2199.863321 -2017.126425
94669    gdb_94670              CC12CC1(C)C(O)CO2       2.15275    1.742980    1.327420   1.0654   77.75 -0.2269  0.0730  0.2999  1081.5219  0.181668 -424.223305 -424.214160 -424.213216 -424.256432  35.708 -1985.104014 -1998.029444 -2009.884344 -1843.009621
94670    gdb_94671              CC12CC1(O)C(O)CC2       2.17278    1.726240    1.329240   2.2919   78.10 -0.2254  0.0630  0.2884  1077.4708  0.182280 -424.231879 -424.222849 -424.221905 -424.264767  35.804 -1990.484276 -2003.481870 -2015.336770 -1848.239908
94671    gdb_94672              CC12CC1(O)C(O)CO2       2.18999    1.786270    1.372670   0.8148   70.55 -0.2183  0.0598  0.2782  1025.3604  0.158399 -460.148319 -460.139688 -460.138744 -460.180936  34.037 -1801.716391 -1813.186628 -1823.855536 -1672.416907
94672    gdb_94673                CC12CC1(O)CCC2O       2.18275    1.714540    1.303500   2.3454   78.10 -0.2501  0.0747  0.3249  1081.8391  0.182008 -424.227663 -424.218505 -424.217561 -424.260684  36.111 -1987.838698 -2000.755971 -2012.610871 -1845.677789
94673    gdb_94674              CC12CCC(O)C1(C)N2       2.18271    1.704320    1.284320   0.4893   81.86 -0.2239  0.0756  0.2995  1113.0247  0.194159 -404.350692 -404.341359 -404.340414 -404.383918  36.565 -2052.769564 -2066.465576 -2078.912844 -1903.999730
94674    gdb_94675              CC12CCC(O)C1(C)O2       2.21796    1.714390    1.277820   1.6138   77.93 -0.2471  0.0696  0.3167  1098.7954  0.181081 -424.238650 -424.229253 -424.228308 -424.272115  36.098 -1994.733139 -2007.500437 -2019.354710 -1852.850844
94675    gdb_94676                CC1CCC2(C)CC12C       2.31981    1.558430    1.142100   0.1904   92.40 -0.2461  0.0822  0.3283  1227.0960  0.229128 -352.379561 -352.369912 -352.368967 -352.412911  38.516 -2355.822526 -2371.987158 -2386.213414 -2187.638191
94676    gdb_94677                CC1CCC2(C)CC12O       2.38014    1.579570    1.162360   1.1416   85.23 -0.2454  0.0734  0.3188  1177.1719  0.205454 -388.304620 -388.295170 -388.294226 -388.337830  37.437 -2172.463141 -2186.974914 -2200.015806 -2017.305893
94677    gdb_94678                CC1CCC2(C)OC12C       2.40318    1.613330    1.149410   1.7463   85.15 -0.2451  0.0840  0.3291  1183.8981  0.204621 -388.315026 -388.305398 -388.304454 -388.348618  37.330 -2178.993000 -2193.393076 -2206.433968 -2024.075460
94678    gdb_94679                CC1CCC2(O)CC12C       2.34933    1.583470    1.160600   1.1418   85.10 -0.2478  0.0795  0.3273  1172.6303  0.205490 -388.304176 -388.294777 -388.293833 -388.337317  37.387 -2172.184527 -2186.728303 -2199.769195 -2016.983981
94679    gdb_94680                CC1CCC2(O)CC12O       2.41205    1.605560    1.184770   2.2416   77.50 -0.2305  0.0623  0.2929  1121.1680  0.181893 -424.227896 -424.218823 -424.217879 -424.260741  36.128 -1987.984908 -2000.955519 -2012.810419 -1845.713557
94680    gdb_94681                CC1COC2(C)CC12C       2.36562    1.605600    1.177660   1.3651   85.09 -0.2207  0.0802  0.3009  1172.9928  0.204821 -388.298493 -388.288956 -388.288012 -388.331902  37.195 -2168.618393 -2183.075573 -2196.116465 -2013.586020
94681    gdb_94682                CC1COC2(C)CC12O       2.42803    1.623070    1.196010   2.1383   78.04 -0.2218  0.0672  0.2890  1124.9367  0.181062 -424.221782 -424.212467 -424.211523 -424.255032  36.119 -1984.148317 -1996.967071 -2008.821971 -1842.131108
94682    gdb_94683                CC1OCC2(C)CC12C       2.39695    1.598760    1.179060   1.5121   85.62 -0.2455  0.0824  0.3278  1170.4787  0.205046 -388.304110 -388.294624 -388.293680 -388.337430  36.969 -2172.143111 -2186.632294 -2199.673186 -2017.054889
94683    gdb_94684                CC1OCC2(C)CC12O       2.46542    1.614560    1.198950   1.3680   78.49 -0.2496  0.0688  0.3184  1121.8687  0.181300 -424.227118 -424.217839 -424.216895 -424.260297  35.909 -1987.496706 -2000.338050 -2012.192950 -1845.434943
94684    gdb_94685                CC1OCC2(C)NC12C       2.42651    1.632520    1.185840   2.9218   82.49 -0.2293  0.0707  0.3000  1147.4663  0.193479 -404.346799 -404.337398 -404.336454 -404.380143  36.249 -2050.326672 -2063.980012 -2076.427909 -1901.630884
94685    gdb_94686                CC1OCC2(C)OC12C       2.45834    1.657700    1.188020   2.3710   78.55 -0.2471  0.0819  0.3290  1129.1254  0.180464 -424.234565 -424.225129 -424.224185 -424.268099  35.746 -1992.169765 -2004.912590 -2016.767490 -1850.330768
94686    gdb_94687                CC1OCC2(O)CC12C       2.42731    1.614550    1.192660   1.5745   78.32 -0.2411  0.0659  0.3070  1119.7522  0.181350 -424.226597 -424.217400 -424.216456 -424.259683  35.774 -1987.169773 -2000.062573 -2011.917473 -1845.049652
94687    gdb_94688                CC1OCC2(O)CC12O       2.50728    1.637040    1.222950   2.4583   70.91 -0.2425  0.0540  0.2965  1066.5563  0.157717 -460.148296 -460.139395 -460.138451 -460.181071  34.632 -1801.701958 -1813.002768 -1823.671676 -1672.501620
94688    gdb_94689                OC1CCC2(O)CC12O       2.44361    1.631780    1.199270   2.1216   70.51 -0.2346  0.0686  0.3032  1068.4375  0.158336 -460.151936 -460.143080 -460.142136 -460.184673  34.932 -1803.986091 -1815.315139 -1825.984047 -1674.761908
94689    gdb_94690              CC12CC(C1)C(O)CC2       3.18126    1.297170    1.131210   1.6199   84.45 -0.2540  0.0723  0.3263  1188.0582  0.207611 -388.298097 -388.289568 -388.288623 -388.330479  34.961 -2168.369900 -2183.459609 -2196.499873 -2012.693074
94690    gdb_94691              CC12CC(C1)C(O)CO2       3.04768    1.421950    1.267380   1.5470   77.61 -0.2357  0.0702  0.3059  1091.0760  0.183170 -424.217167 -424.208823 -424.207879 -424.249427  33.732 -1981.252363 -1994.680429 -2006.535329 -1838.613920
94691    gdb_94692              CC12CC(O1)C(O)CC2       2.94728    1.460170    1.323940   2.6349   77.11 -0.2392  0.0760  0.3151  1073.0463  0.184095 -424.231026 -424.222989 -424.222045 -424.262977  32.988 -1989.949011 -2003.569721 -2015.424621 -1847.116667
94692    gdb_94693                CC1CCC2(C)CC1C2       3.12923    1.294570    1.127140   0.0830   92.07 -0.2717  0.0809  0.3526  1240.9606  0.231200 -352.372663 -352.363937 -352.362993 -352.405133  36.069 -2351.493969 -2368.237791 -2382.464675 -2182.757426
94693    gdb_94694                CC1CCC2(C)CC1O2       2.94897    1.412910    1.275770   1.5851   84.49 -0.2329  0.0799  0.3128  1140.5864  0.207071 -388.302447 -388.293884 -388.292940 -388.334859  34.761 -2171.099564 -2186.167937 -2199.208829 -2015.441564
94694    gdb_94695                CC1CCC2(O)CC1C2       3.18030    1.307440    1.135280   1.4255   84.62 -0.2504  0.0753  0.3257  1185.7654  0.207702 -388.300900 -388.292456 -388.291512 -388.333128  34.899 -2170.128807 -2185.271855 -2198.312747 -2014.355346
94695    gdb_94696                CC1COC2(C)CC1C2       3.22439    1.353450    1.178230   1.2509   85.21 -0.2329  0.0850  0.3179  1174.4984  0.206873 -388.293082 -388.284559 -388.283615 -388.325384  34.828 -2165.222942 -2180.316416 -2193.357308 -2009.495916
94696    gdb_94697                CC1COC2(C)CN1C2       3.30673    1.391080    1.205770   0.2608   81.84 -0.2078  0.0821  0.2899  1138.1502  0.195083 -404.321100 -404.312681 -404.311737 -404.353344  34.083 -2034.200318 -2048.469873 -2060.917769 -1884.814270
94697    gdb_94698                CC1OCC2(C)CC1C2       3.04326    1.388240    1.238610   1.3361   85.19 -0.2401  0.0815  0.3216  1150.7224  0.206661 -388.293134 -388.284420 -388.283475 -388.325960  34.842 -2165.255573 -2180.229192 -2193.269457 -2009.857361
94698    gdb_94699                CC1OCC2(C)CC1O2       3.06503    1.459070    1.325850   1.2456   77.89 -0.2320  0.0891  0.3211  1081.1568  0.182782 -424.222594 -424.214224 -424.213280 -424.254899  33.362 -1984.657855 -1998.069605 -2009.924505 -1842.047649
94699    gdb_94700                CC1OCC2(O)CC1C2       3.30123    1.363530    1.188210   0.6776   78.12 -0.2449  0.0711  0.3160  1119.0679  0.183321 -424.222086 -424.213835 -424.212891 -424.254217  33.476 -1984.339080 -1997.825504 -2009.680404 -1841.619688
94700    gdb_94701                OC1CCC2(O)CC1C2       3.23075    1.310750    1.139890   1.8216   77.12 -0.2564  0.0675  0.3239  1132.8876  0.184103 -424.226038 -424.217797 -424.216852 -424.258168  33.782 -1986.818996 -2000.311694 -2012.165967 -1844.098976
94701    gdb_94702                CC12CC1CC(O)CC2       3.13030    1.178910    1.015680   1.4596   85.09 -0.2530  0.0766  0.3296  1278.1367  0.207259 -388.300461 -388.291604 -388.290660 -388.333311  35.759 -2169.853331 -2184.737217 -2197.778109 -2014.470180
94702    gdb_94703                CC12CC1CC(O)CO2       3.21446    1.239410    1.061720   0.5595   78.00 -0.2239  0.0713  0.2953  1207.9056  0.182834 -424.216389 -424.207688 -424.206744 -424.249193  34.536 -1980.764161 -1993.968206 -2005.823106 -1838.467083
94703    gdb_94704                CC12CCC(O)CC1N2       3.23292    1.184930    1.015020   2.4466   81.49 -0.2325  0.0706  0.3031  1255.3200  0.195869 -404.346026 -404.337272 -404.336327 -404.378852  34.968 -2049.841607 -2063.900946 -2076.348215 -1900.820770
94704    gdb_94705                CC12CCC(O)CC1O2       3.35142    1.195200    1.019420   2.5585   78.02 -0.2571  0.0751  0.3323  1234.4049  0.182878 -424.234741 -424.226019 -424.225075 -424.267620  34.382 -1992.280207 -2005.471073 -2017.325973 -1850.030191
94705    gdb_94706                CC12CN1CC(O)CC2       3.16032    1.219950    1.050060   2.3241   81.88 -0.2160  0.0724  0.2885  1234.0850  0.195124 -404.334480 -404.325643 -404.324699 -404.367431  35.110 -2042.596388 -2056.603644 -2069.051540 -1893.653990
94706    gdb_94707                CC1CC2CC2(C)CO1       3.22722    1.228320    1.060120   1.2114   85.78 -0.2420  0.0849  0.3269  1261.4913  0.206677 -388.298845 -388.289943 -388.288999 -388.331809  35.442 -2168.839276 -2183.694924 -2196.735817 -2013.527661
94707    gdb_94708                CC1CC2CC2(O)CO1       3.28777    1.235200    1.061410   1.9616   78.33 -0.2349  0.0761  0.3110  1209.9857  0.182796 -424.221930 -424.213283 -424.212338 -424.254662  34.413 -1984.241189 -1997.479119 -2009.333391 -1841.898930
94708    gdb_94709                CC1CC2NC2(C)CO1       3.30742    1.237570    1.057430   2.5508   82.59 -0.2349  0.0736  0.3084  1242.7515  0.195079 -404.341998 -404.333194 -404.332250 -404.374931  34.729 -2047.314001 -2061.341965 -2073.789861 -1898.360307
94709    gdb_94710                CC1CC2OC2(C)CO1       3.39951    1.243100    1.056650   2.4296   78.70 -0.2505  0.0847  0.3352  1224.4150  0.182101 -424.228717 -424.219917 -424.218973 -424.261734  34.153 -1988.500092 -2001.642013 -2013.496913 -1846.336673
94710    gdb_94711                CC1CCC2(C)CC2C1       3.08291    1.169370    1.009770   0.1868   92.46 -0.2520  0.0826  0.3346  1338.3636  0.230671 -352.375682 -352.366552 -352.365608 -352.408757  36.997 -2353.388418 -2369.878727 -2384.105611 -2185.031519
94711    gdb_94712                CC1CCC2(C)CC2O1       3.16232    1.236290    1.061640   1.3195   85.95 -0.2341  0.0881  0.3223  1261.6953  0.206081 -388.297025 -388.288025 -388.287081 -388.330076  35.791 -2167.697210 -2182.491362 -2195.532254 -2012.440188
94712    gdb_94713                CC1CCC2(C)OC2C1       3.29620    1.185710    1.013060   1.7547   85.33 -0.2536  0.0837  0.3373  1294.4145  0.206349 -388.310394 -388.301400 -388.300455 -388.343497  35.617 -2176.086378 -2190.884295 -2203.924560 -2020.861987
94713    gdb_94714                CC1CCC2(O)CC2C1       3.13612    1.179380    1.016410   1.2172   85.13 -0.2450  0.0805  0.3255  1283.6520  0.206880 -388.300548 -388.291667 -388.290723 -388.333420  35.942 -2169.907924 -2184.776750 -2197.817642 -2014.538578
94714    gdb_94715                CC1CCC2(O)CC2O1       3.21972    1.247540    1.068400   1.9735   78.72 -0.2363  0.0794  0.3156  1208.5654  0.182265 -424.221150 -424.212391 -424.211447 -424.254005  34.748 -1983.751732 -1996.919381 -2008.774281 -1841.486656
94715    gdb_94716                CC1CN2CC2(C)CO1       3.27539    1.265640    1.092520   0.5004   82.52 -0.2163  0.0879  0.3042  1219.7705  0.194625 -404.333400 -404.324556 -404.323612 -404.366414  34.717 -2041.918679 -2055.921542 -2068.369438 -1893.015813
94716    gdb_94717                CC1COC2(C)CC2C1       3.16266    1.229770    1.055120   1.1869   85.33 -0.2204  0.0809  0.3013  1266.7503  0.206242 -388.293024 -388.284028 -388.283084 -388.326091  35.792 -2165.186547 -2179.983209 -2193.024101 -2009.939565
94717    gdb_94718                CC1COC2(C)CC2O1       3.25132    1.295820    1.106410   0.4599   78.95 -0.2244  0.0859  0.3103  1194.1472  0.181630 -424.212702 -424.203849 -424.202904 -424.245718  34.562 -1978.450536 -1991.559199 -2003.413471 -1836.286489
94718    gdb_94719                CC1OCC2(C)CC2O1       3.32433    1.293780    1.111230   1.6261   78.82 -0.2438  0.0909  0.3347  1189.2572  0.182234 -424.225182 -424.216459 -424.215515 -424.258035  34.120 -1986.281848 -1999.472087 -2011.326987 -1844.015518
94719    gdb_94720                CC1OCC2(O)CC2O1       3.38380    1.304870    1.117350   1.4883   71.60 -0.2449  0.0697  0.3146  1137.6259  0.158522 -460.147536 -460.139098 -460.138153 -460.180115  33.029 -1801.225051 -1812.816398 -1823.484678 -1671.901722
94720    gdb_94721                OC1CCC2(O)CC2C1       3.18476    1.188850    1.022210   2.0256   77.83 -0.2492  0.0727  0.3219  1223.9093  0.183425 -424.225147 -424.216532 -424.215588 -424.257804  34.719 -1986.259885 -1999.517895 -2011.372795 -1843.870563
94721    gdb_94722                CC12CCC(O)C1CO2       2.72411    1.454750    1.229690   0.6535   76.99 -0.2471  0.0651  0.3122  1110.8874  0.182931 -424.229216 -424.220598 -424.219654 -424.261975  33.885 -1988.813219 -2002.069347 -2013.924247 -1846.487903
94722    gdb_94723                CC12CCC1C(O)CC2       2.54429    1.433590    1.211000   1.5710   83.96 -0.2502  0.0687  0.3189  1161.9708  0.207015 -388.300621 -388.291817 -388.290873 -388.333537  35.363 -2169.953732 -2184.870876 -2197.911768 -2014.611997
94723    gdb_94724                CC12CCC1C(O)CO2       2.63705    1.520580    1.248220   0.9452   77.27 -0.2416  0.0638  0.3054  1099.6266  0.182799 -424.224647 -424.215991 -424.215047 -424.257629  33.959 -1985.946131 -1999.178413 -2011.033313 -1843.760749
94724    gdb_94725                CC12COC1C(O)CC2       2.66782    1.505320    1.246680   2.7472   76.91 -0.2445  0.0596  0.3041  1100.3872  0.183726 -424.228432 -424.220094 -424.219150 -424.260945  33.172 -1988.321252 -2001.753082 -2013.607983 -1845.841569
94725    gdb_94726                CC12COC1C(O)CO2       2.74285    1.535160    1.273630   1.9556   70.51 -0.2442  0.0504  0.2946  1056.2914  0.158853 -460.143976 -460.135524 -460.134580 -460.176740  32.306 -1798.991119 -1810.573681 -1821.242589 -1669.783879
94726    gdb_94727                CC1CCC2(C)CCC12       2.50853    1.416500    1.201070   0.1341   91.57 -0.2705  0.0804  0.3508  1217.5448  0.230412 -352.376075 -352.366992 -352.366048 -352.409276  36.581 -2353.635029 -2370.154831 -2384.381715 -2185.357196
94727    gdb_94728                CC1CCC2(C)COC12       2.61887    1.463230    1.231450   1.7145   84.66 -0.2414  0.0781  0.3196  1161.8922  0.206721 -388.302995 -388.294171 -388.293227 -388.335913  34.827 -2171.443439 -2186.348033 -2199.388925 -2016.102958
94728    gdb_94729                CC1CCC2(C)OCC12       2.67958    1.434520    1.219290   1.7134   84.47 -0.2391  0.0801  0.3192  1166.9083  0.206456 -388.305239 -388.296378 -388.295434 -388.338191  35.060 -2172.851569 -2187.732945 -2200.773837 -2017.532424
94729    gdb_94730                CC1CCC2(O)CCC12       2.53567    1.427090    1.213270   1.2013   84.36 -0.2483  0.0766  0.3249  1169.8011  0.206555 -388.303164 -388.294230 -388.293286 -388.336334  35.627 -2171.549488 -2186.385056 -2199.425948 -2016.367140
94730    gdb_94731                CC1CCC2(O)COC12       2.65015    1.479790    1.243910   2.3532   77.51 -0.2448  0.0636  0.3084  1112.4640  0.182859 -424.228036 -424.219362 -424.218418 -424.260908  33.854 -1988.072759 -2001.293746 -2013.148646 -1845.818351
94731    gdb_94732                CC1COC2(C)CCC12       2.58752    1.476910    1.230730   1.3444   84.50 -0.2385  0.0793  0.3178  1161.1778  0.206360 -388.301846 -388.292948 -388.292004 -388.334991  35.166 -2170.722431 -2185.580589 -2198.621481 -2015.524395
94732    gdb_94733                CC1COC2(C)COC12       2.70886    1.524980    1.260870   0.8719   77.62 -0.2455  0.0727  0.3182  1106.0654  0.182694 -424.227063 -424.218449 -424.217505 -424.259893  33.377 -1987.462193 -2000.720830 -2012.575730 -1845.181429
94733    gdb_94734                CC1OCC2(C)CCC12       2.61380    1.470300    1.229900   1.3562   84.84 -0.2459  0.0831  0.3290  1160.8416  0.206476 -388.300150 -388.291213 -388.290268 -388.333831  34.967 -2169.658176 -2184.491861 -2197.532125 -2014.796485
94734    gdb_94735                CC1OCC2(C)COC12       2.72148    1.534210    1.258220   2.1176   77.90 -0.2442  0.0716  0.3158  1103.7442  0.182751 -424.224757 -424.216169 -424.215224 -424.257572  33.197 -1986.015157 -1999.290110 -2011.144382 -1843.724981
94735    gdb_94736                CC1OCC2(C)OCC12       2.80120    1.474530    1.248280   2.2155   77.82 -0.2411  0.0829  0.3240  1113.7718  0.182564 -424.226870 -424.218258 -424.217314 -424.259680  33.400 -1987.341083 -2000.600976 -2012.455876 -1845.047770
94736    gdb_94737                CC1OCC2(O)CCC12       2.65272    1.473640    1.245420   1.0556   77.73 -0.2466  0.0673  0.3139  1113.4839  0.182683 -424.225737 -424.217040 -424.216096 -424.258702  34.004 -1986.630116 -1999.836670 -2011.691570 -1844.434066
94737    gdb_94738                CC1OCC2(O)COC12       2.74888    1.551330    1.269970   2.0216   70.81 -0.2498  0.0517  0.3015  1055.6243  0.158836 -460.147456 -460.139036 -460.138092 -460.180167  32.230 -1801.174851 -1812.777492 -1823.446400 -1671.934352
94738    gdb_94739                OC1CCC2(O)CCC12       2.58770    1.466240    1.228490   2.1556   77.16 -0.2480  0.0673  0.3153  1108.1543  0.183112 -424.227239 -424.218576 -424.217631 -424.260188  34.378 -1987.572634 -2000.800524 -2012.654796 -1845.366545
94739    gdb_94740                OC1CCC2(O)COC12       2.68190    1.487680    1.259120   3.6076   70.36 -0.2453  0.0523  0.2976  1061.7094  0.159290 -460.146799 -460.138373 -460.137429 -460.179461  32.646 -1800.762577 -1812.361454 -1823.030362 -1671.491331
94740    gdb_94741               CC1CCC2(CC12)C#C       3.62384    1.123920    0.999870   0.9935   89.82 -0.2336  0.0537  0.2872  1273.1253  0.182735 -349.934620 -349.925860 -349.924916 -349.967495  34.909 -2077.303284 -2090.471560 -2102.326460 -1935.562806
94741    gdb_94742               CC1CCC2(CC12)C#N       3.61145    1.131450    1.004470   4.5436   83.94 -0.2744  0.0347  0.3091  1243.2044  0.172728 -366.043382 -366.035025 -366.034081 -366.076059  32.633 -1996.948246 -2009.480228 -2020.742132 -1861.460895
94742    gdb_94743               CC1CCC2(CN12)C#C       3.63215    1.177670    1.036500   1.7477   86.17 -0.2323  0.0409  0.2732  1224.4180  0.170874 -365.970730 -365.962135 -365.961191 -366.003455  34.034 -1951.358462 -1963.741097 -1975.003001 -1815.901232
94743    gdb_94744               CC1CCC2(CN12)C#N       3.61647    1.186020    1.041780   5.0672   80.36 -0.2567  0.0204  0.2772  1195.1845  0.160721 -382.077744 -382.069522 -382.068578 -382.110289  31.873 -1869.906539 -1881.634055 -1892.302963 -1740.713731
94744    gdb_94745               CC1CCC2(NC12)C#C       3.77661    1.139820    1.002380   1.0839   86.77 -0.2282  0.0391  0.2673  1248.3869  0.171422 -365.978046 -365.969427 -365.968483 -366.010836  34.042 -1955.949318 -1968.316893 -1979.578797 -1820.532876
94745    gdb_94746               CC1CCC2(NC12)C#N       3.75405    1.147570    1.007760   3.5043   80.98 -0.2576  0.0182  0.2758  1218.7239  0.161241 -382.084566 -382.076328 -382.075383 -382.117174  31.864 -1874.187405 -1885.904881 -1896.573161 -1745.034131
94746    gdb_94747               CC1CCC2(OC12)C#C       3.90455    1.143740    1.002840   1.8736   82.59 -0.2497  0.0276  0.2773  1232.2752  0.158482 -385.860367 -385.851814 -385.850870 -385.893194  33.302 -1894.375625 -1905.896063 -1916.564971 -1765.719965
94747    gdb_94748               CC1CCC2(OC12)C#N       3.88380    1.150660    1.007280   4.5158   76.91 -0.2840  0.0058  0.2898  1203.4629  0.148216 -401.965408 -401.957212 -401.956268 -401.998066  31.216 -1811.685626 -1822.540905 -1832.616817 -1689.301291
94748    gdb_94749               CC1CNC2(CC12)C#N       3.73771    1.150320    1.025790   4.5280   80.35 -0.2326  0.0242  0.2568  1208.7257  0.161293 -382.075824 -382.067590 -382.066646 -382.108395  32.033 -1868.701722 -1880.421707 -1891.090615 -1739.525229
94749    gdb_94750               CC1COC2(CC12)C#C       3.84730    1.155850    1.035190   1.9757   82.57 -0.2254  0.0369  0.2623  1213.2411  0.158510 -385.846768 -385.838257 -385.837313 -385.879489  33.365 -1885.842130 -1897.388923 -1908.057831 -1757.119954
94750    gdb_94751               CC1COC2(CC12)C#N       3.83186    1.163550    1.040250   5.2160   76.79 -0.2533  0.0163  0.2696  1184.2479  0.148350 -401.952878 -401.944735 -401.943791 -401.985437  31.206 -1803.822939 -1814.711475 -1824.787387 -1681.376480
94751    gdb_94752               CC1NCC2(NC12)C#N       3.91447    1.161510    1.022780   3.3955   78.11 -0.2298  0.0148  0.2446  1186.9803  0.149433 -398.119454 -398.111265 -398.110321 -398.152014  31.400 -1747.475768 -1758.334811 -1768.410723 -1624.669747
94752    gdb_94753               CC1NCC2(OC12)C#N       4.05856    1.163580    1.021520   4.5242   73.98 -0.2402  0.0020  0.2422  1172.3152  0.136382 -418.000001 -417.991862 -417.990917 -418.032591  30.766 -1684.788874 -1694.790740 -1704.273028 -1568.739242
94753    gdb_94754               CC1OCC2(CC12)C#C       3.93765    1.142560    1.027000   1.0583   83.09 -0.2424  0.0452  0.2875  1213.9147  0.158732 -385.857791 -385.849287 -385.848343 -385.890486  33.264 -1892.759162 -1904.310347 -1914.979255 -1764.020670
94754    gdb_94755               CC1OCC2(CC12)C#N       3.92303    1.149810    1.031850   3.5864   77.38 -0.2738  0.0250  0.2989  1184.4397  0.148645 -401.965093 -401.956983 -401.956039 -401.997596  31.030 -1811.487961 -1822.397205 -1832.473117 -1689.006362
94755    gdb_94756               CC1OCC2(NC12)C#C       4.08076    1.160830    1.027910   2.3253   80.13 -0.2368  0.0290  0.2659  1190.5749  0.147194 -401.896834 -401.888427 -401.887483 -401.929536  32.449 -1768.654824 -1779.377698 -1789.453610 -1646.298099
94756    gdb_94757               CC1OCC2(NC12)C#N       4.05710    1.168030    1.033620   2.7583   74.52 -0.2647  0.0072  0.2719  1161.4236  0.136954 -418.001713 -417.993684 -417.992740 -418.034225  30.305 -1685.863169 -1695.934061 -1705.416977 -1569.764592
94757    gdb_94758               CC1OCC2(OC12)C#C       4.22543    1.165540    1.028670   2.0082   76.01 -0.2577  0.0167  0.2745  1174.1580  0.134203 -421.778171 -421.769832 -421.768888 -421.810899  31.725 -1706.463662 -1716.340654 -1725.823570 -1590.860817
94758    gdb_94759               CC1OCC2(OC12)C#N       4.20506    1.171540    1.033260   3.4032   70.50 -0.2793 -0.0063  0.2730  1146.0191  0.123877 -437.881381 -437.873398 -437.872454 -437.913926  29.669 -1622.624695 -1631.835899 -1640.725819 -1513.284389
94759    gdb_94760               CN1CCC2(CC12)C#N       2.99513    1.228340    1.195350   4.1147   80.86 -0.2206  0.0358  0.2563  1142.7161  0.161154 -382.071058 -382.062877 -382.061933 -382.103616  31.738 -1865.711014 -1877.464257 -1888.133165 -1736.526363
94760    gdb_94761               OC1CCC2(CC12)C#C       3.70397    1.134780    1.005970   1.6310   82.37 -0.2384  0.0452  0.2836  1216.2488  0.159192 -385.857391 -385.848850 -385.847906 -385.890158  33.693 -1892.508158 -1904.036126 -1914.705034 -1763.814847
94761    gdb_94762               OC1CCC2(CC12)C#N       3.69128    1.143240    1.010750   4.6532   76.57 -0.2747  0.0267  0.3014  1186.2842  0.149120 -401.965657 -401.957502 -401.956558 -401.998248  31.457 -1811.841876 -1822.722882 -1832.798794 -1689.415498
94762    gdb_94763               OC1CCC2(NC12)C#C       3.86462    1.150530    1.007540   1.5852   78.72 -0.2344  0.0315  0.2659  1190.6441  0.148198 -401.902635 -401.894361 -401.893417 -401.935258  32.559 -1772.295004 -1783.101336 -1793.177249 -1649.888706
94763    gdb_94764               OC1CCC2(NC12)C#N       3.84166    1.156590    1.012270   2.1440   73.13 -0.2600  0.0104  0.2704  1162.2380  0.137922 -418.008155 -418.000242 -417.999298 -418.040596  30.452 -1689.905582 -1700.049265 -1709.532181 -1573.762452
94764    gdb_94765               OC1CCC2(OC12)C#C       3.98909    1.150060    1.007810   1.6057   74.70 -0.2506  0.0203  0.2708  1176.6847  0.135156 -421.783433 -421.775212 -421.774268 -421.816074  31.904 -1709.765615 -1719.716652 -1729.199568 -1594.108176
94765    gdb_94766               OC1CCC2(OC12)C#N       3.96884    1.155590    1.011690   3.2210   69.20 -0.2753 -0.0019  0.2734  1148.9163  0.124819 -437.887460 -437.879591 -437.878646 -437.919916  29.856 -1626.439322 -1635.722063 -1644.611355 -1517.043168
94766    gdb_94767               OC1CNC2(CC12)C#N       3.82653    1.164520    1.031940   4.5751   72.99 -0.2341  0.0178  0.2519  1151.5021  0.137604 -417.997263 -417.989212 -417.988268 -418.029777  30.889 -1683.070754 -1693.127841 -1702.610757 -1566.973432
94767    gdb_94768               OC1COC2(CC12)C#C       3.94165    1.170260    1.040880   1.6800   75.23 -0.2306  0.0295  0.2600  1156.2761  0.134808 -421.768221 -421.759888 -421.758943 -421.800908  32.206 -1700.219948 -1710.100704 -1719.582993 -1584.591374
94768    gdb_94769               OC1COC2(CC12)C#N       3.92602    1.179080    1.046320   4.9755   69.54 -0.2583  0.0092  0.2675  1127.1275  0.124562 -437.873819 -437.865827 -437.864883 -437.906387  30.096 -1617.879472 -1627.085029 -1635.974949 -1508.553599
94769    gdb_94770               CC1CCC2(CC12)C=O       3.50582    1.121400    0.992820   3.1686   83.96 -0.2439 -0.0125  0.2314  1269.3191  0.183079 -387.117399 -387.108771 -387.107827 -387.150477  33.454 -2055.322898 -2068.573378 -2080.428278 -1913.453781
94770    gdb_94771               CC1CCC2(CN12)C=O       3.58903    1.165960    1.021780   3.1327   79.95 -0.2418 -0.0232  0.2186  1223.8498  0.171222 -403.153234 -403.144747 -403.143803 -403.186188  32.687 -1929.205512 -1941.655291 -1952.917195 -1793.635958
94771    gdb_94772               CC1CCC2(NC12)C=O       3.65244    1.130730    0.995270   2.6466   81.41 -0.2529 -0.0261  0.2268  1246.7325  0.171661 -403.159609 -403.151134 -403.150190 -403.192572  32.598 -1933.205882 -1945.663191 -1956.925095 -1797.641975
94772    gdb_94773               CC1CCC2(OC12)C=O       3.75998    1.133700    0.996300   2.7657   76.76 -0.2558 -0.0345  0.2213  1230.8279  0.158728 -423.041857 -423.033382 -423.032437 -423.074936  32.028 -1871.586381 -1883.155137 -1893.823417 -1742.832829
94773    gdb_94774               CC1COC2(CC12)C=O       3.71347    1.159550    1.025560   4.4369   77.17 -0.2423 -0.0170  0.2253  1209.9097  0.158704 -423.027954 -423.019532 -423.018588 -423.060934  32.038 -1862.862123 -1874.464137 -1885.133045 -1734.046448
94774    gdb_94775               CC1OCC2(CC12)C=O       3.74925    1.151720    1.019900   3.0399   77.21 -0.2494 -0.0222  0.2272  1208.0647  0.159058 -423.039135 -423.030750 -423.029806 -423.072049  31.844 -1869.878301 -1881.503533 -1892.172441 -1741.021210
94775    gdb_94776               CC1OCC2(NC12)C=O       3.86737    1.165310    1.021570   3.0342   74.79 -0.2552 -0.0368  0.2184  1186.3869  0.147414 -439.077114 -439.068841 -439.067897 -439.109998  31.040 -1745.106294 -1755.912627 -1765.988539 -1622.607752
94776    gdb_94777               CC1OCC2(OC12)C=O       3.98421    1.168140    1.023130   2.4319   70.22 -0.2589 -0.0456  0.2133  1170.3600  0.134435 -458.958466 -458.950189 -458.949245 -458.991470  30.477 -1682.924545 -1692.839814 -1702.322730 -1567.238868
94777    gdb_94778               OC1CCC2(CC12)C=O       3.59119    1.131330    0.996510   2.6686   76.47 -0.2477 -0.0165  0.2312  1211.9609  0.159560 -423.039980 -423.031577 -423.030633 -423.072929  32.244 -1870.408546 -1882.022483 -1892.691391 -1741.573418
94778    gdb_94779               OC1CCC2(NC12)C=O       3.56351    1.216080    1.038770   1.6268   73.26 -0.2586 -0.0376  0.2210  1151.3309  0.148364 -439.080798 -439.072728 -439.071783 -439.113753  30.909 -1747.418037 -1758.351754 -1768.427039 -1624.964048
94779    gdb_94780               OC1CCC2(OC12)C=O       3.83805    1.138040    0.999380   1.2254   69.11 -0.2628 -0.0414  0.2214  1175.4612  0.135322 -458.964621 -458.956456 -458.955511 -458.997533  30.693 -1686.786863 -1696.772413 -1706.254702 -1571.043455
94780    gdb_94781               OC1COC2(CC12)C=O       3.81796    1.172380    1.028990   3.7853   69.83 -0.2462 -0.0210  0.2252  1152.6240  0.135017 -458.949099 -458.940861 -458.939917 -458.982024  30.889 -1677.046668 -1686.986410 -1696.469326 -1561.311418
94781    gdb_94782               CC1CCC2(CC2)C1=O       2.72656    1.447490    1.074040   2.7136   83.34 -0.2340 -0.0117  0.2223  1192.0716  0.183046 -387.126695 -387.117967 -387.117023 -387.160034  33.738 -2061.156222 -2074.343951 -2086.198851 -1919.450885
94782    gdb_94783               CC1CCC2(CN2)C1=O       2.75501    1.449130    1.076970   3.9705   79.67 -0.2316 -0.0214  0.2102  1172.6128  0.171569 -403.160248 -403.151631 -403.150687 -403.193602  32.942 -1933.606860 -1945.975062 -1957.236967 -1798.288309
94783    gdb_94784               CC1CCC2(CO2)C1=O       2.79921    1.455610    1.076530   3.3449   75.89 -0.2389 -0.0347  0.2042  1154.1252  0.158702 -423.042096 -423.033544 -423.032600 -423.075464  32.276 -1871.736355 -1883.256793 -1893.925701 -1743.164154
94784    gdb_94785               CC1COC2(CC2)C1=O       2.83389    1.479790    1.104450   1.7391   76.79 -0.2367 -0.0219  0.2148  1138.9265  0.158663 -423.042970 -423.034431 -423.033487 -423.076164  32.418 -1872.284798 -1883.813393 -1894.482301 -1743.603410
94785    gdb_94786               CC1NCC2(CN2)C1=O       2.65175    1.506910    1.163320   3.5184   75.82 -0.2174 -0.0244  0.1929  1112.0081  0.160576 -419.195047 -419.186541 -419.185597 -419.228372  32.211 -1806.839374 -1818.388050 -1829.056958 -1677.880000
94786    gdb_94787               CC1NCC2(CO2)C1=O       2.67742    1.517160    1.167080   3.0592   72.03 -0.2227 -0.0371  0.1856  1092.3570  0.147752 -439.076498 -439.068088 -439.067144 -439.109762  31.519 -1744.719749 -1755.440112 -1765.516024 -1622.459660
94787    gdb_94788               CC1OCC2(CC2)C1=O       2.71418    1.509200    1.151080   1.9563   76.21 -0.2401 -0.0233  0.2168  1116.8189  0.158904 -423.042421 -423.033833 -423.032889 -423.075897  32.246 -1871.940296 -1883.438143 -1894.107051 -1743.435865
94788    gdb_94789               CC1OCC2(CN2)C1=O       2.73142    1.510960    1.154460   2.8986   72.63 -0.2360 -0.0314  0.2046  1097.4980  0.147483 -439.075316 -439.066867 -439.065922 -439.108704  31.419 -1743.978033 -1754.673924 -1764.749208 -1621.795755
94789    gdb_94790               CC1OCC2(CO2)C1=O       2.75262    1.522480    1.160920   1.9825   68.81 -0.2432 -0.0444  0.1988  1076.8047  0.134693 -458.956260 -458.947914 -458.946970 -458.989561  30.717 -1681.540260 -1691.412231 -1700.895147 -1566.040953
94790    gdb_94791               CN1CCC2(C1=O)CC2       2.84392    1.492400    1.090030   3.5023   81.36 -0.2333  0.0344  0.2677  1157.1652  0.172332 -403.191768 -403.183054 -403.182110 -403.225195  32.597 -1953.385944 -1965.693278 -1976.955182 -1818.113201
94791    gdb_94792               CN1CCC2(CN2)C1=O       2.88199    1.493940    1.092630   4.7508   77.71 -0.2311  0.0249  0.2559  1137.1746  0.160939 -419.226088 -419.217517 -419.216573 -419.259407  31.768 -1826.317881 -1837.825769 -1848.494677 -1697.354742
94792    gdb_94793               CN1CCC2(CO2)C1=O       2.90970    1.504640    1.093170   4.1523   74.05 -0.2392  0.0118  0.2510  1118.3378  0.148109 -439.109382 -439.100861 -439.099917 -439.142807  31.092 -1765.354754 -1776.005465 -1786.081377 -1643.195695
94793    gdb_94794               OC1CCC2(CC2)C1=O       2.81255    1.460070    1.080200   2.9486   76.14 -0.2475 -0.0253  0.2222  1136.7516  0.159762 -423.050614 -423.042339 -423.041394 -423.083436  32.182 -1877.081477 -1888.775735 -1899.444015 -1748.166655
94794    gdb_94795               OC1CCC2(CN2)C1=O       2.86940    1.452860    1.076120   3.9574   72.55 -0.2447 -0.0346  0.2100  1120.5063  0.148213 -439.083747 -439.075568 -439.074624 -439.116611  31.401 -1749.268561 -1760.133880 -1770.209792 -1626.757469
94795    gdb_94796               OC1CCC2(CO2)C1=O       2.90867    1.460540    1.079030   3.1863   68.82 -0.2537 -0.0477  0.2060  1100.5816  0.135332 -458.965084 -458.956972 -458.956028 -458.997904  30.755 -1687.077399 -1697.096208 -1706.579124 -1571.276261
94796    gdb_94797               OC1CNC2(CC2)C1=O       2.86577    1.481740    1.100920   2.3658   72.89 -0.2304 -0.0297  0.2006  1105.2361  0.148356 -439.087180 -439.079024 -439.078080 -439.119845  31.599 -1751.422800 -1762.302551 -1772.378463 -1628.786833
94797    gdb_94798               OC1COC2(CC2)C1=O       2.92358    1.493530    1.112150   1.4061   69.76 -0.2489 -0.0362  0.2127  1083.8031  0.135239 -458.964382 -458.956260 -458.955316 -458.997108  30.948 -1686.636888 -1696.649422 -1706.132338 -1570.776764
94798    gdb_94799                CC1C(O)CCC11CC1       2.67782    1.301770    1.129360   1.3737   84.64 -0.2572  0.0721  0.3293  1214.7570  0.206261 -388.292598 -388.283254 -388.282309 -388.326413  36.450 -2164.919228 -2179.497517 -2192.537781 -2010.141623
94799    gdb_94800                CC1C(O)CCC11CO1       2.73535    1.317170    1.130550   1.6205   77.42 -0.2546  0.0650  0.3196  1173.4372  0.182129 -424.219481 -424.210324 -424.209380 -424.253469  34.903 -1982.704419 -1995.622320 -2007.477220 -1841.150312
94800    gdb_94801                CC1C(O)COC11CC1       2.27284    1.673080    1.248910   1.7886   78.29 -0.2219  0.0694  0.2913  1102.1906  0.181765 -424.214285 -424.205141 -424.204197 -424.248283  34.989 -1979.443883 -1992.369940 -2004.224840 -1837.896050
94801    gdb_94802                CC1CCC2(CC2)C1C       2.61859    1.284650    1.119450   0.1560   91.88 -0.2611  0.0780  0.3392  1272.2408  0.229839 -352.367467 -352.357941 -352.356997 -352.401339  37.587 -2348.233432 -2364.475247 -2378.702131 -2180.376657
94802    gdb_94803                CC1CCC2(CC2)C1O       2.78484    1.320150    1.094790   1.3561   85.54 -0.2572  0.0672  0.3244  1231.5655  0.206384 -388.295568 -388.286381 -388.285437 -388.329506  36.192 -2166.782929 -2181.459737 -2194.500629 -2012.082508
94803    gdb_94804                CC1CCC2(CN2)C1O       2.31114    1.625010    1.236100   2.9494   80.64 -0.2415  0.0688  0.3103  1120.9409  0.195747 -404.341659 -404.332885 -404.331941 -404.374862  34.715 -2047.101275 -2061.148064 -2073.595960 -1898.317009
94804    gdb_94805                CC1CCC2(CO2)C1C       2.77287    1.317110    1.073420   1.7984   84.71 -0.2546  0.0705  0.3251  1237.9628  0.205956 -388.294299 -388.285102 -388.284158 -388.328366  35.868 -2165.986620 -2180.657153 -2193.698045 -2011.367148
94805    gdb_94806                CC1CCC2(CO2)C1O       2.84688    1.303720    1.139390   3.0071   77.95 -0.2548  0.0574  0.3122  1180.6722  0.182185 -424.217948 -424.208850 -424.207906 -424.251754  34.735 -1981.742448 -1994.697371 -2006.552271 -1840.074134
94806    gdb_94807                CC1COC2(CC2)C1C       2.76872    1.328180    1.139690   1.5440   85.28 -0.2229  0.0791  0.3020  1217.0517  0.205566 -388.289656 -388.280319 -388.279375 -388.323407  36.213 -2163.073096 -2177.655778 -2190.696670 -2008.255331
94807    gdb_94808                CC1COC2(CC2)C1O       2.91293    1.372510    1.112070   2.4507   78.88 -0.2239  0.0617  0.2857  1176.7745  0.182218 -424.215708 -424.206761 -424.205817 -424.249430  34.775 -1980.336828 -1993.386505 -2005.241405 -1838.615803
94808    gdb_94809                CC1OCC2(CC2)C1C       2.77677    1.321560    1.129860   1.3908   85.34 -0.2393  0.0850  0.3244  1219.3740  0.205730 -388.291150 -388.281841 -388.280897 -388.324976  36.016 -2164.010595 -2178.610847 -2191.651739 -2009.239892
94809    gdb_94810                CC1OCC2(CC2)C1O       2.31717    1.635200    1.234010   1.4625   77.93 -0.2403  0.0591  0.2993  1106.7207  0.182013 -424.214947 -424.205671 -424.204727 -424.249879  34.913 -1979.859293 -1992.702520 -2004.557420 -1838.897554
94810    gdb_94811                CC1OCC2(CN2)C1C       2.84893    1.328900    1.120640   1.0735   81.80 -0.2369  0.0736  0.3105  1198.1282  0.194650 -404.332727 -404.323608 -404.322664 -404.366504  35.019 -2041.496365 -2055.326663 -2067.774559 -1893.072289
94811    gdb_94812                CC1OCC2(CN2)C1O       2.93646    1.354410    1.158670   1.3990   75.24 -0.2402  0.0638  0.3040  1141.9367  0.170861 -440.255086 -440.246148 -440.245204 -440.288579  33.873 -1856.442706 -1868.608850 -1879.870754 -1720.955355
94812    gdb_94813                CC1OCC2(CO2)C1C       2.91486    1.349350    1.104290   2.0358   78.05 -0.2465  0.0752  0.3217  1180.2771  0.181888 -424.216319 -424.207343 -424.206398 -424.250038  34.293 -1980.720236 -1993.751715 -2005.605988 -1838.997328
94813    gdb_94814                CC1OCC2(CO2)C1O       2.38674    1.692130    1.282430   1.6166   70.25 -0.2506  0.0684  0.3190  1045.4777  0.158834 -460.144076 -460.135568 -460.134624 -460.177038  32.661 -1799.053870 -1810.601291 -1821.270199 -1669.970876
94814    gdb_94815                OC1CCC2(CC2)C1O       2.23836    1.678800    1.260570   2.1546   77.23 -0.2535  0.0662  0.3197  1090.5188  0.183709 -424.224186 -424.215570 -424.214626 -424.257318  34.237 -1985.656849 -1998.914232 -2010.769132 -1843.565594
94815    gdb_94816                OC1CCC2(CN2)C1O       2.72985    1.491450    1.123360   4.0152   73.98 -0.2439  0.0631  0.3070  1118.0044  0.172830 -440.270243 -440.262101 -440.261157 -440.303308  32.590 -1865.953860 -1878.619501 -1889.881405 -1730.197935
94816    gdb_94817                OC1CCC2(CO2)C1O       2.76123    1.507320    1.131710   3.2491   70.34 -0.2497  0.0547  0.3044  1095.8625  0.159910 -460.151541 -460.143406 -460.142462 -460.184573  32.175 -1803.738225 -1815.519706 -1826.188614 -1674.699157
94817    gdb_94818                OC1COC2(CC2)C1O       2.51071    1.628540    1.228490   1.4255   70.87 -0.2382  0.0720  0.3101  1061.3999  0.159645 -460.144252 -460.136071 -460.135127 -460.176982  32.509 -1799.164312 -1810.916928 -1821.585836 -1669.935736
94818    gdb_94819               CC1CCC2(CC2)C=C1       3.64373    1.100770    0.965440   0.2837   93.57 -0.2207  0.0283  0.2490  1337.5191  0.207430 -351.170606 -351.161993 -351.161049 -351.203494  34.840 -2225.044003 -2240.081628 -2253.122520 -2069.940720
94819    gdb_94820               CC1CCC2(CN2)C=C1       3.72694    1.105060    0.966030   1.7813   89.61 -0.2288  0.0211  0.2499  1313.5077  0.196159 -367.210885 -367.202421 -367.201477 -367.243708  33.922 -2101.715266 -2115.957210 -2128.405106 -1952.948570
94820    gdb_94821               CC1CCC2(CO2)C=C1       3.77732    1.112280    0.969940   1.9228   86.11 -0.2406  0.0089  0.2495  1290.9325  0.183350 -387.095823 -387.087432 -387.086488 -387.128649  33.233 -2041.783764 -2055.182964 -2067.037864 -1899.756515
94821    gdb_94822               CC1COC2(CC2)C=C1       3.86984    1.148300    1.006100   0.9938   86.96 -0.2212  0.0209  0.2421  1266.7725  0.183088 -387.088773 -387.080372 -387.079428 -387.121482  33.535 -2037.359826 -2050.752750 -2062.607650 -1895.259158
94822    gdb_94823               CC1OCC2(CC2)C=C1       3.73934    1.156580    1.019880   1.0639   86.86 -0.2291  0.0210  0.2501  1258.9527  0.183181 -387.089386 -387.080974 -387.080030 -387.122163  33.410 -2037.744489 -2051.130511 -2062.985411 -1895.686491
94823    gdb_94824               CC1OCC2(CN2)C=C1       3.81965    1.162940    1.021580   1.6333   82.93 -0.2381  0.0134  0.2515  1234.5557  0.171877 -403.129056 -403.120797 -403.119853 -403.161774  32.482 -1914.033599 -1926.626450 -1937.888354 -1778.315953
94824    gdb_94825               CC1OCC2(CO2)C=C1       3.91037    1.164220    1.017500   2.5176   79.41 -0.2427  0.0011  0.2437  1217.7344  0.159106 -423.012632 -423.004471 -423.003527 -423.045274  31.767 -1853.247430 -1865.013224 -1875.682132 -1724.219657
94825    gdb_94826               OC1CCC2(CC2)C=C1       3.72201    1.099460    0.964600   1.8145   85.89 -0.2282  0.0150  0.2432  1282.2272  0.184065 -387.095031 -387.086704 -387.085760 -387.127676  33.589 -2041.286777 -2054.726137 -2066.581037 -1899.145948
94826    gdb_94827               OC1CCC2(CN2)C=C1       3.80297    1.104600    0.966090   1.6359   81.91 -0.2355  0.0080  0.2436  1257.5442  0.172785 -403.135076 -403.126905 -403.125960 -403.167654  32.665 -1917.811204 -1930.459275 -1941.720551 -1782.005706
94827    gdb_94828               OC1CCC2(CO2)C=C1       3.85625    1.111830    0.969830   1.2541   78.40 -0.2473 -0.0029  0.2444  1235.0975  0.159975 -423.019703 -423.011610 -423.010666 -423.052276  31.967 -1857.684546 -1869.493011 -1880.161919 -1728.613475
94828    gdb_94829               OC1COC2(CC2)C=C1       3.94106    1.155490    1.010930   1.6077   79.41 -0.2280  0.0140  0.2421  1209.1248  0.159376 -423.010159 -423.001898 -423.000954 -423.042828  32.479 -1851.695600 -1863.398643 -1874.067551 -1722.684770
94829    gdb_94830                CC1CCC2(CC1)CC2       3.35425    1.095010    0.961660   0.1495   92.79 -0.2594  0.0849  0.3443  1370.9215  0.231028 -352.378018 -352.369104 -352.368160 -352.411022  36.340 -2354.854279 -2371.480130 -2385.707014 -2186.452827
94830    gdb_94831                CC1CCC2(CC2)CO1       3.49059    1.142390    1.002150   1.1726   86.28 -0.2419  0.0866  0.3285  1300.1445  0.207102 -388.298367 -388.289696 -388.288752 -388.331206  34.789 -2168.539327 -2183.539930 -2196.580822 -2013.149273
94831    gdb_94832                CC1CCC2(CC2)OC1       3.46924    1.150650    1.010900   1.2336   85.92 -0.2375  0.0871  0.3246  1294.6462  0.207006 -388.297215 -388.288563 -388.287619 -388.329961  34.910 -2167.816437 -2182.828962 -2195.869854 -2012.368025
94832    gdb_94833                CC1CCC2(CN2)CO1       3.56317    1.150240    1.005380   2.6109   82.76 -0.2339  0.0736  0.3075  1275.3196  0.195783 -404.338989 -404.330443 -404.329499 -404.371795  33.912 -2045.425826 -2059.615687 -2072.063583 -1896.392439
94833    gdb_94834                CC1CCC2(CO2)CC1       3.41731    1.124230    0.983920   1.7337   85.63 -0.2555  0.0790  0.3345  1312.2815  0.207069 -388.304155 -388.295458 -388.294514 -388.337116  34.722 -2172.171349 -2187.155637 -2200.196529 -2016.857852
94834    gdb_94835                CC1CCC2(CO2)CO1       3.59759    1.161740    1.012880   2.4578   79.14 -0.2429  0.0784  0.3213  1251.3785  0.182952 -424.222320 -424.213847 -424.212902 -424.255125  33.233 -1984.485917 -1997.833034 -2009.687306 -1842.189466
94835    gdb_94836                CC1COC2(CC2)CO1       3.63804    1.192240    1.049070   0.1804   79.43 -0.2335  0.0943  0.3278  1229.3036  0.182931 -424.215754 -424.207312 -424.206368 -424.248410  33.418 -1980.365693 -1993.732262 -2005.587162 -1837.975744
94836    gdb_94837                CC1OCC2(CC2)CO1       3.66249    1.187760    1.043350   1.5225   79.26 -0.2554  0.0876  0.3430  1231.8568  0.183264 -424.223739 -424.215338 -424.214394 -424.256412  33.122 -1985.376353 -1998.768650 -2010.623550 -1842.997071
94837    gdb_94838                CC1OCC2(CN2)CO1       3.73004    1.198310    1.048420   2.4442   75.80 -0.2430  0.0759  0.3189  1206.1530  0.171976 -440.263760 -440.255504 -440.254560 -440.296366  32.214 -1861.885719 -1874.479825 -1885.741729 -1725.841768
94838    gdb_94839                CC1OCC2(CO2)CO1       3.80061    1.201160    1.045780   2.9320   72.14 -0.2501  0.0777  0.3278  1189.3988  0.159033 -460.145534 -460.137335 -460.136391 -460.178148  31.581 -1799.968778 -1811.710099 -1822.379007 -1670.667411
94839    gdb_94840                C1CC2(CCC1O)CC2       3.41252    1.101310    0.965880   1.3860   85.47 -0.2564  0.0796  0.3360  1310.9626  0.207621 -388.302676 -388.294041 -388.293096 -388.335433  35.099 -2171.243263 -2186.266456 -2199.306721 -2015.801754
94840    gdb_94841                OC1CCC2(CC2)OC1       3.53319    1.156680    1.015280   0.2952   78.62 -0.2401  0.0695  0.3096  1236.6084  0.183569 -424.220444 -424.212066 -424.211121 -424.252965  33.681 -1983.308710 -1996.715440 -2008.569713 -1840.834047
94841    gdb_94842                OC1CCC2(CO2)CC1       3.48333    1.130040    0.987160   2.6116   78.30 -0.2587  0.0714  0.3300  1253.6781  0.183628 -424.228369 -424.219947 -424.219003 -424.261094  33.486 -1988.281719 -2001.660839 -2013.515739 -1845.935068
94842    gdb_94843                CC1CC2(CCC2)CO1       3.55724    1.086170    1.002640   1.5448   85.55 -0.2371  0.0811  0.3183  1318.4845  0.206627 -388.294704 -388.285775 -388.284831 -388.328636  34.410 -2166.240762 -2181.079467 -2194.120359 -2011.536575
94843    gdb_94844                CC1CC2(CCO2)CO1       3.12704    1.292220    1.166460   2.6049   78.07 -0.2334  0.0750  0.3084  1164.3448  0.182812 -424.220456 -424.211728 -424.210783 -424.254669  32.752 -1983.316241 -1996.503342 -2008.357615 -1841.903322
94844    gdb_94845                CC1CC2(COC2)CO1       3.85697    1.042510    0.982830   1.7751   78.01 -0.2456  0.0612  0.3067  1294.3810  0.183133 -424.212525 -424.203860 -424.202916 -424.247241  32.402 -1978.339467 -1991.566101 -2003.421001 -1837.242186
94845    gdb_94846                CC1CCC2(CCC2)C1       3.56575    1.027380    0.962050   0.1271   92.34 -0.2777  0.0830  0.3606  1395.6563  0.230785 -352.370409 -352.361365 -352.360421 -352.404778  35.871 -2350.079563 -2366.623838 -2380.850722 -2182.534660
94846    gdb_94847                CC1CCC2(CCC2)O1       3.56326    1.139280    1.058380   1.2715   85.55 -0.2342  0.0778  0.3120  1277.0162  0.206818 -388.302590 -388.293859 -388.292914 -388.336144  34.430 -2171.189298 -2186.152250 -2199.192514 -2016.247913
94847    gdb_94848                CC1CCC2(CCO2)C1       3.43844    1.101200    1.029800   1.5621   85.30 -0.2356  0.0764  0.3119  1306.9114  0.206793 -388.298753 -388.289839 -388.288894 -388.333206  34.348 -2168.781546 -2183.629664 -2196.669928 -2014.404291
94848    gdb_94849                CC1CCC2(COC2)C1       3.45384    1.054660    0.956250   2.0100   84.79 -0.2409  0.0669  0.3079  1347.8552  0.206870 -388.289947 -388.280939 -388.279995 -388.324614  34.129 -2163.255701 -2178.044833 -2191.085725 -2009.012734
94849    gdb_94850                CC1CCC2(COC2)O1       3.62832    1.135510    1.052230   2.6697   77.97 -0.2432  0.0663  0.3095  1236.3723  0.182969 -424.219413 -424.210827 -424.209883 -424.253208  32.651 -1982.661749 -1995.937957 -2007.792857 -1840.986532
94850    gdb_94851                CC1COC2(CCC2)C1       3.53842    1.092880    0.996880   1.4655   85.79 -0.2334  0.0823  0.3157  1326.1298  0.206680 -388.299165 -388.290306 -388.289362 -388.332865  34.489 -2169.040079 -2183.922710 -2196.963602 -2014.190311
94851    gdb_94852                CC1COC2(COC2)C1       3.79181    1.062950    0.978350   2.8122   78.23 -0.2435  0.0696  0.3131  1297.0713  0.182907 -424.216033 -424.207344 -424.206400 -424.249919  32.684 -1980.540768 -1993.752343 -2005.607243 -1838.922655
94852    gdb_94853                CC1OCC2(CCC2)O1       3.84744    1.130570    1.058560   1.0598   78.66 -0.2460  0.0824  0.3284  1243.3874  0.182595 -424.228693 -424.219981 -424.219037 -424.262830  32.926 -1988.485032 -2001.682174 -2013.537074 -1847.024423
94853    gdb_94854                CC1OCC2(COC2)O1       3.91670    1.135370    1.062410   1.3826   71.17 -0.2525  0.0657  0.3181  1194.1011  0.158747 -460.144334 -460.135841 -460.134897 -460.178609  31.142 -1799.215768 -1810.772601 -1821.441509 -1670.956693
94854    gdb_94855                OC1CCC2(CCC2)C1       3.60310    1.066830    1.007130   1.5834   84.47 -0.2529  0.0643  0.3172  1299.4556  0.207084 -388.294172 -388.285356 -388.284411 -388.328128  34.755 -2165.906927 -2180.816541 -2193.856805 -2011.217801
94855    gdb_94856                OC1CCC2(CCO2)C1       3.55194    1.095420    1.020350   2.3523   78.09 -0.2377  0.0702  0.3078  1259.1483  0.183145 -424.221913 -424.213226 -424.212282 -424.256240  33.192 -1984.230521 -1997.443351 -2009.298251 -1842.889139
94856    gdb_94857                OC1CCC2(COC2)C1       3.54842    1.099800    1.036320   2.7858   77.43 -0.2410  0.0621  0.3031  1235.3896  0.183650 -424.214276 -424.205757 -424.204813 -424.248423  32.625 -1979.438235 -1992.756486 -2004.611386 -1837.983901
94857    gdb_94858                OC1COC2(CCC2)C1       3.29650    1.227360    1.133190   1.2642   77.91 -0.2422  0.0696  0.3118  1177.5028  0.183473 -424.222836 -424.214424 -424.213480 -424.256487  32.916 -1984.809712 -1998.195106 -2010.050006 -1843.044134
94858    gdb_94859                OC1COC2(COC2)C1       3.21575    1.291620    1.159350   3.5450   70.87 -0.2409  0.0595  0.3004  1115.6204  0.159344 -460.139735 -460.131407 -460.130463 -460.173150  31.301 -1796.329854 -1807.990226 -1818.659134 -1667.531121
94859    gdb_94860              CC1CCC23CC(C2)C13       2.66883    1.662170    1.299990   0.3128   89.56 -0.2573  0.0856  0.3428  1092.6611  0.208953 -351.099980 -351.092320 -351.091376 -351.131555  32.348 -2180.725552 -2196.361194 -2209.402086 -2024.798351
94860    gdb_94861              CC1CCC23CC(O2)C13       2.75551    1.762510    1.365820   1.7150   82.09 -0.2301  0.0789  0.3090  1027.5756  0.184096 -387.024214 -387.016656 -387.015712 -387.055782  31.363 -1996.848472 -2010.770387 -2022.625287 -1854.031816
94861    gdb_94862              CC1COC23CC(C2)C13       2.79102    1.687070    1.338420   1.4730   81.93 -0.2441  0.0769  0.3210  1041.9721  0.184904 -387.017157 -387.009704 -387.008760 -387.048682  30.923 -1992.420141 -2006.407944 -2018.262844 -1849.576502
94862    gdb_94863              CC1COC23CN(C2)C13       2.81001    1.713870    1.341500   1.2822   78.50 -0.2341  0.0561  0.2903  1020.6834  0.173054 -403.038874 -403.031438 -403.030494 -403.070473  30.324 -1857.443583 -1870.552873 -1881.814777 -1721.023754
94863    gdb_94864              CC1OCC23CC(C2)C13       2.85736    1.670270    1.341770   1.3278   82.86 -0.2416  0.0874  0.3290  1038.9253  0.184852 -387.019190 -387.011733 -387.010789 -387.050697  30.840 -1993.695867 -2007.681160 -2019.536060 -1850.840933
94864    gdb_94865              CC1OCC23CC(O2)C13       2.92641    1.772580    1.411000   2.5648   75.40 -0.2359  0.0760  0.3119   975.2523  0.159811 -422.940569 -422.933164 -422.932220 -422.972176  29.911 -1808.027249 -1820.267440 -1830.936348 -1678.350004
94865    gdb_94866              CC1OCC23CN(C2)C13       2.88442    1.700900    1.347640   1.2471   79.31 -0.2233  0.0644  0.2877  1015.9817  0.173064 -403.038551 -403.031163 -403.030219 -403.070027  30.211 -1857.240897 -1870.380308 -1881.642212 -1720.743885
94866    gdb_94867              OC1CCC23CC(C2)C13       2.70230    1.736870    1.346670   1.5902   82.50 -0.2555  0.0698  0.3253  1027.2506  0.185218 -387.025973 -387.018538 -387.017594 -387.057469  31.138 -1997.952260 -2011.951359 -2023.806259 -1855.090424
94867    gdb_94868              OC1CCC23CC(O2)C13       2.80329    1.826770    1.431190   2.8882   74.64 -0.2405  0.0659  0.3064   960.9604  0.160938 -422.952976 -422.945841 -422.944897 -422.984674  29.516 -1815.812753 -1828.222371 -1838.891279 -1686.192612
94868    gdb_94869              OC1COC23CC(C2)C13       2.81647    1.770740    1.393290   1.6462   75.13 -0.2452  0.0582  0.3034   975.4217  0.161023 -422.942965 -422.935696 -422.934751 -422.974611  29.720 -1809.530761 -1821.856292 -1832.524573 -1679.877989
94869    gdb_94870              OC1COC23CN(C2)C13       2.86767    1.779350    1.396150   1.3440   71.44 -0.2362  0.0367  0.2729   954.7989  0.149472 -438.965588 -438.958476 -438.957531 -438.997033  28.927 -1675.122725 -1686.657596 -1696.732880 -1551.721198
94870    gdb_94871                CC1CCC23CC12CC3       2.61348    1.618490    1.287860   0.4283   88.42 -0.2200  0.0811  0.3011  1112.6586  0.208073 -351.138826 -351.130746 -351.129802 -351.170774  33.526 -2205.101767 -2220.473854 -2233.514747 -2049.408626
94871    gdb_94872                CC1CCC23CC12CO3       2.74655    1.606560    1.315060   1.8512   80.70 -0.2216  0.0658  0.2874  1064.6605  0.184015 -387.051528 -387.043721 -387.042777 -387.083279  31.998 -2013.988253 -2027.753918 -2039.608818 -1871.286431
94872    gdb_94873                CC1CCC23CC12OC3       2.59798    1.692420    1.334770   1.7556   80.85 -0.2220  0.0674  0.2894  1057.1613  0.183993 -387.051753 -387.043914 -387.042970 -387.083551  32.019 -2014.129442 -2027.875027 -2039.729927 -1871.457114
94873    gdb_94874                CC1CCC23CCC12N3       2.47013    1.773020    1.405620   1.9763   84.35 -0.2118  0.0712  0.2830  1046.3452  0.196875 -367.177876 -367.169999 -367.169055 -367.209635  32.670 -2081.001822 -2095.612114 -2108.060010 -1931.567456
94874    gdb_94875                CC1CCC23CCC12O3       2.52624    1.777560    1.400190   2.0039   80.83 -0.2394  0.0805  0.3199  1032.7720  0.183867 -387.065354 -387.057471 -387.056527 -387.097204  32.132 -2022.664192 -2036.382167 -2048.237067 -1880.024494
94875    gdb_94876                CC1COC23CC12CC3       2.71834    1.648410    1.338460   1.3939   80.93 -0.2111  0.0778  0.2889  1058.2365  0.183785 -387.052326 -387.044410 -387.043466 -387.084243  32.178 -2014.489005 -2028.186272 -2040.041172 -1871.891350
94876    gdb_94877                CC1COC23CC12OC3       2.69103    1.720360    1.386180   1.2716   73.52 -0.2234  0.0520  0.2753  1004.8935  0.159594 -422.962156 -422.954450 -422.953506 -422.993997  30.690 -1821.573286 -1833.624596 -1844.293504 -1692.042878
94877    gdb_94878                CC1OCC23CC12CC3       2.80037    1.632060    1.338500   1.3597   81.60 -0.2299  0.0789  0.3089  1054.6764  0.184121 -387.061823 -387.053973 -387.053029 -387.093638  31.915 -2020.448458 -2034.187140 -2046.042040 -1877.786797
94878    gdb_94879                CC1OCC23CC12CO3       2.94367    1.623600    1.366960   1.3277   73.99 -0.2336  0.0521  0.2857  1007.3889  0.159980 -422.972383 -422.964790 -422.963846 -423.004028  30.416 -1827.990820 -1840.113039 -1850.781947 -1698.337421
94879    gdb_94880                CC1OCC23CC12OC3       2.78470    1.703880    1.387040   1.0107   74.13 -0.2339  0.0531  0.2870  1000.3387  0.159961 -422.972696 -422.965078 -422.964134 -423.004387  30.424 -1828.187231 -1840.293762 -1850.962670 -1698.562697
94880    gdb_94881                CC1OCC23CCC12N3       2.60015    1.799330    1.450410   1.5962   77.28 -0.2226  0.0765  0.2990   992.4960  0.172919 -403.100133 -403.092479 -403.091534 -403.131768  31.084 -1895.884157 -1908.856650 -1920.117927 -1759.486918
94881    gdb_94882                CC1OCC23CCC12O3       2.64056    1.796680    1.427550   2.5833   73.95 -0.2451  0.0684  0.3135   986.2716  0.159647 -422.981969 -422.974276 -422.973332 -423.013789  30.616 -1834.006122 -1846.065590 -1856.734498 -1704.462536
94882    gdb_94883                OC1CCC23CC12CC3       2.66446    1.637220    1.302800   1.6669   81.38 -0.2273  0.0685  0.2958  1060.5250  0.184439 -387.061994 -387.054134 -387.053189 -387.093823  32.347 -2020.555762 -2034.288169 -2046.142442 -1877.902886
94883    gdb_94884                OC1CCC23CC12CO3       2.79687    1.629040    1.331340   2.2865   73.75 -0.2273  0.0536  0.2808  1011.6525  0.160415 -422.974594 -422.967032 -422.966088 -423.006191  30.780 -1829.378243 -1841.519914 -1852.188822 -1699.694723
94884    gdb_94885                OC1CCC23CC12OC3       2.67270    1.693630    1.345960   1.1563   73.53 -0.2285  0.0519  0.2803  1007.3261  0.160415 -422.975181 -422.967575 -422.966631 -423.006856  30.808 -1829.746591 -1841.860652 -1852.529560 -1700.112016
94885    gdb_94886                OC1CCC23CCC12N3       2.52821    1.821110    1.449940   2.7214   77.86 -0.2142  0.0660  0.2802   989.4831  0.173076 -403.102536 -403.094825 -403.093881 -403.134230  31.556 -1897.392061 -1910.328786 -1921.590690 -1761.031845
94886    gdb_94887                OC1CCC23CCC12O3       2.58969    1.820240    1.441720   2.0255   74.24 -0.2419  0.0685  0.3104   976.9440  0.160114 -422.989647 -422.981943 -422.980999 -423.021406  30.996 -1838.824136 -1850.876701 -1861.545609 -1709.242272
94887    gdb_94888                OC1COC23CC12CC3       2.77230    1.669740    1.355190   1.4361   74.03 -0.2175  0.0574  0.2750  1006.0056  0.160112 -422.974255 -422.966555 -422.965610 -423.006075  30.994 -1829.165517 -1841.220593 -1851.888873 -1699.621932
94888    gdb_94889                OC1COC23CC12OC3       2.81145    1.729930    1.505960   0.8292   66.41 -0.2319  0.0441  0.2760   927.7869  0.136073 -458.885561 -458.878196 -458.877251 -458.917141  29.277 -1637.176001 -1647.663559 -1657.145847 -1520.596752
94889    gdb_94890                 CC1CCC2=C1CCC2       2.61534    1.454800    1.002070   0.1216   92.17 -0.2130  0.0394  0.2524  1267.5989  0.208446 -351.195804 -351.187206 -351.186262 -351.228978  33.577 -2240.855974 -2255.903013 -2268.943905 -2085.932160
94890    gdb_94891                 CC1CCC2=C1COC2       2.72168    1.454190    1.007020   1.9137   84.85 -0.2188  0.0295  0.2482  1219.7396  0.184373 -387.109639 -387.101220 -387.100276 -387.142793  31.971 -2050.453428 -2063.835058 -2075.689958 -1908.632002
94891    gdb_94892                 CC1OCC2=C1CCC2       2.81952    1.442560    1.033500   1.7848   85.00 -0.2189  0.0303  0.2492  1209.2908  0.184247 -387.114720 -387.106279 -387.105335 -387.147921  32.095 -2053.641802 -2067.009626 -2078.864526 -1911.849868
94892    gdb_94893                 CC1OCC2=C1COC2       2.94901    1.440950    1.040660   0.1837   77.85 -0.2277  0.0192  0.2469  1160.1352  0.160131 -423.027041 -423.018781 -423.017837 -423.060222  30.502 -1862.289207 -1873.992878 -1884.661786 -1733.599662
94893    gdb_94894                 OC1CCC2=C1CCC2       2.66740    1.469770    1.010960   1.3155   85.12 -0.2197  0.0314  0.2511  1215.3286  0.184885 -387.119400 -387.111009 -387.110065 -387.152461  32.416 -2056.578544 -2069.977743 -2081.832644 -1914.698759
94894    gdb_94895                 OC1CCC2=C1COC2       2.77985    1.468300    1.016020   2.9370   77.86 -0.2236  0.0206  0.2442  1167.5679  0.160771 -423.032747 -423.024530 -423.023586 -423.065806  30.816 -1865.869774 -1877.600427 -1888.269335 -1737.103672
94895    gdb_94896                 CC1CCC2=CCCC12       2.65054    1.524020    1.166060   0.3527   90.96 -0.2213  0.0284  0.2497  1166.5215  0.208792 -351.188037 -351.179811 -351.178867 -351.220559  33.213 -2235.982112 -2251.262584 -2264.303476 -2080.649162
94896    gdb_94897                 CC1CCC2=CCOC12       2.65694    1.643100    1.253630   1.5970   83.68 -0.2258  0.0169  0.2427  1083.6662  0.184544 -387.107622 -387.099496 -387.098552 -387.140242  31.751 -2049.187743 -2062.753232 -2074.608132 -1907.031226
94897    gdb_94898                 CC1COC2=NCCC12       2.77102    1.622000    1.219830   3.8848   78.95 -0.2403  0.0333  0.2736  1077.8871  0.174117 -403.177982 -403.170289 -403.169345 -403.210032  30.367 -1944.735105 -1957.683125 -1968.945029 -1808.598282
94898    gdb_94899                 CC1COC2=NCCN12       2.88483    1.668120    1.221800   4.3410   75.93 -0.2109  0.0623  0.2732  1054.0086  0.162629 -419.231013 -419.223337 -419.222393 -419.263159  29.521 -1829.408363 -1841.477871 -1852.146779 -1699.709155
94899    gdb_94900                 CC1OCC2=CCCC12       2.75400    1.550890    1.180950   1.4525   83.88 -0.2324  0.0183  0.2507  1116.6633  0.184806 -387.108263 -387.100258 -387.099314 -387.140724  31.662 -2049.589976 -2063.231394 -2075.086294 -1907.333686
94900    gdb_94901                 CC1OCC2=CCOC12       2.77057    1.666970    1.267840   1.7835   76.70 -0.2386  0.0043  0.2429  1035.9809  0.160400 -423.025200 -423.017295 -423.016351 -423.057693  30.253 -1861.133963 -1873.060399 -1883.729307 -1732.012691
94901    gdb_94902                 OC1CCC2=CCCC12       2.70018    1.573160    1.209050   1.4933   84.01 -0.2307  0.0188  0.2495  1103.1205  0.185343 -387.116091 -387.108142 -387.107198 -387.148494  31.878 -2054.502117 -2068.178675 -2080.033575 -1912.209431
94902    gdb_94903                 OC1CCC2=CCOC12       2.77676    1.659370    1.297460   2.3982   77.30 -0.2217  0.0198  0.2415  1029.7850  0.160810 -423.029237 -423.021348 -423.020404 -423.061683  30.530 -1863.667217 -1875.603693 -1886.272601 -1734.516452
94903    gdb_94904                 OC1COC2=NCCC12       2.84173    1.670060    1.245590   4.4737   72.49 -0.2406  0.0321  0.2727  1023.9747  0.150310 -439.101957 -439.094487 -439.093543 -439.133828  29.183 -1760.695500 -1772.005722 -1782.081634 -1637.561292
94904    gdb_94905               CC1CCC2C(C#C)C12       2.04497    1.656250    1.346720   0.8735   87.68 -0.2380  0.0485  0.2865  1104.7735  0.183350 -349.930119 -349.921512 -349.920568 -349.962871  34.259 -2074.478866 -2087.743151 -2099.598051 -1932.661204
94905    gdb_94906               CC1CCC2C(C#C)N12       2.08919    1.722940    1.406090   1.2745   84.42 -0.2241  0.0323  0.2565  1060.5274  0.171249 -365.967098 -365.958587 -365.957642 -365.999727  33.561 -1949.079350 -1961.514695 -1972.775972 -1813.561878
94906    gdb_94907               CC1CCC2C(C#N)C12       2.04936    1.694200    1.371090   4.1713   82.11 -0.2798  0.0311  0.3109  1072.4268  0.173122 -366.039490 -366.031231 -366.030287 -366.072137  32.107 -1994.505981 -2007.099459 -2018.361363 -1858.999805
94907    gdb_94908               CC1CCC2C(C#N)N12       2.08960    1.767390    1.433770   3.1559   78.86 -0.2500  0.0122  0.2623  1028.3177  0.161173 -382.074464 -382.066362 -382.065418 -382.106863  31.361 -1867.848309 -1879.651126 -1890.320034 -1738.563885
94908    gdb_94909               CC1CCN2C(C#C)C12       2.10951    1.687760    1.381430   1.3842   84.10 -0.2240  0.0326  0.2567  1069.2718  0.171448 -365.965354 -365.956851 -365.955907 -365.998045  33.435 -1947.984974 -1960.425340 -1971.687244 -1812.506408
94909    gdb_94910               CC1CCN2C(C#N)C12       2.11232    1.727070    1.405940   3.2520   78.59 -0.2501  0.0117  0.2618  1037.9533  0.161243 -382.072535 -382.064394 -382.063450 -382.105075  31.309 -1866.637845 -1878.416189 -1889.085097 -1737.441899
94910    gdb_94911               CC1COC2C(C#C)C12       2.11209    1.701630    1.367710   1.5839   80.55 -0.2256  0.0446  0.2702  1055.6060  0.159170 -385.844713 -385.836292 -385.835347 -385.877408  32.783 -1884.552599 -1896.155868 -1906.824148 -1755.814108
94911    gdb_94912               CC1COC2C(C#N)C12       2.11319    1.745180    1.391920   4.3561   75.05 -0.2502  0.0261  0.2763  1023.5868  0.149011 -401.953219 -401.945187 -401.944243 -401.985728  30.599 -1804.036919 -1814.995109 -1825.071021 -1681.559085
94912    gdb_94913               CC1OCC2C(C#C)C12       2.16591    1.719190    1.403420   1.7927   81.12 -0.2392  0.0494  0.2886  1042.0124  0.159017 -385.852406 -385.844007 -385.843063 -385.885037  32.702 -1889.380026 -1900.997100 -1911.666008 -1760.601374
94913    gdb_94914               CC1OCC2C(C#N)C12       2.17278    1.758790    1.423950   5.0344   75.75 -0.2627  0.0301  0.2928  1011.7397  0.148839 -401.960894 -401.952882 -401.951938 -401.993332  30.542 -1808.853051 -1819.823791 -1829.899703 -1686.330664
94914    gdb_94915               CN1CCC2C(C#N)C12       2.79164    1.331060    1.300020   4.7828   79.48 -0.2146  0.0310  0.2456  1096.4178  0.161199 -382.065755 -382.057516 -382.056571 -382.098718  31.320 -1862.383334 -1874.100182 -1884.768462 -1733.452824
94915    gdb_94916               OC1CCC2C(C#C)C12       2.05584    1.752850    1.402810   1.7531   80.07 -0.2489  0.0376  0.2865  1036.0591  0.160100 -385.856397 -385.848154 -385.847210 -385.888922  32.752 -1891.884414 -1903.599380 -1914.268288 -1763.039246
94916    gdb_94917               OC1CCC2C(C#N)C12       2.05610    1.786160    1.420600   4.0716   74.58 -0.2684  0.0207  0.2890  1008.4466  0.149864 -401.964402 -401.956512 -401.955568 -401.996800  30.647 -1811.054352 -1822.101648 -1832.177560 -1688.506865
94917    gdb_94918               OC1CCN2C(C#C)C12       2.15490    1.710480    1.410290   2.1449   77.08 -0.2259  0.0340  0.2599  1018.8267  0.147713 -401.885732 -401.877403 -401.876459 -401.918428  32.280 -1761.688219 -1772.460039 -1782.535951 -1639.327729
94918    gdb_94919               OC1CCN2C(C#N)C12       2.14852    1.777020    1.451930   3.8025   71.57 -0.2533  0.0133  0.2667   981.1416  0.137472 -417.992982 -417.985025 -417.984081 -418.025491  30.147 -1680.384388 -1690.500461 -1699.983377 -1564.283928
94919    gdb_94920               OC1COC2C(C#C)C12       2.14473    1.806900    1.438910   1.1095   73.12 -0.2361  0.0318  0.2679   982.0505  0.135816 -421.770630 -421.762609 -421.761665 -421.803043  31.214 -1701.731617 -1711.808156 -1721.291072 -1585.931106
94920    gdb_94921               OC1COC2C(C#N)C12       2.13907    1.855800    1.461930   3.8614   67.66 -0.2598  0.0134  0.2732   952.7804  0.125512 -437.877532 -437.869846 -437.868902 -437.909829  29.153 -1620.209413 -1629.606988 -1638.496908 -1510.713485
94921    gdb_94922               CC1CCC2C(C=O)C12       2.20453    1.411590    1.144130   3.6153   83.28 -0.2394 -0.0170  0.2223  1189.4592  0.183354 -387.105991 -387.097310 -387.096365 -387.139457  33.164 -2048.164276 -2061.381498 -2073.235770 -1906.538632
94922    gdb_94923               CC1CCC2C(C=O)N12       2.26325    1.474270    1.197880   3.4843   80.43 -0.2400 -0.0302  0.2098  1137.8530  0.171471 -403.141798 -403.133327 -403.132383 -403.174892  32.375 -1922.029319 -1934.489138 -1945.751042 -1786.547616
94923    gdb_94924                 CC1CCC2C1N2C=O       3.16406    1.265850    1.202830   3.7191   79.13 -0.2462  0.0095  0.2557  1136.0775  0.172217 -403.165339 -403.156986 -403.156041 -403.198239  31.846 -1936.801508 -1949.335373 -1960.596650 -1801.198069
94924    gdb_94925               CC1CCN2C(C=O)C12       2.09519    1.698840    1.475820   2.0112   79.59 -0.2353 -0.0332  0.2021  1041.8304  0.171673 -403.140735 -403.132257 -403.131313 -403.173825  32.137 -1921.362277 -1933.817703 -1945.079607 -1785.878064
94925    gdb_94926               CC1COC2C(C=O)C12       2.30171    1.434060    1.167780   3.7422   76.16 -0.2382 -0.0203  0.2178  1137.1710  0.159178 -423.021454 -423.012959 -423.012015 -423.054912  31.651 -1858.783314 -1870.339520 -1881.008428 -1730.267589
94926    gdb_94927               CC1OCC2C(C=O)C12       2.32973    1.470080    1.205850   3.6974   76.31 -0.2389 -0.0191  0.2198  1116.0217  0.159464 -423.031536 -423.023240 -423.022296 -423.064498  31.461 -1865.109860 -1876.790940 -1887.459848 -1736.282890
94927    gdb_94928                 CC1OCC2C1N2C=O       3.96108    1.080220    0.954010   3.3752   74.52 -0.2526 -0.0033  0.2494  1249.3274  0.147428 -439.084953 -439.076640 -439.075695 -439.118112  30.684 -1750.025337 -1760.806569 -1770.881854 -1627.699360
94928    gdb_94929               OC1CCC2C(C=O)C12       2.26250    1.468000    1.189280   4.6670   76.10 -0.2363 -0.0104  0.2259  1120.2572  0.159914 -423.029546 -423.021107 -423.020163 -423.062937  31.874 -1863.861117 -1875.452464 -1886.121372 -1735.303348
94929    gdb_94930                 OC1CCC2C1N2C=O       3.74326    1.079860    0.955910   2.4108   73.76 -0.2496 -0.0020  0.2477  1237.0825  0.148144 -439.090251 -439.081991 -439.081047 -439.123285  31.008 -1753.349880 -1764.164370 -1774.240282 -1630.945464
94930    gdb_94931               OC1CCN2C(C=O)C12       2.10409    1.803850    1.551230   2.1131   71.94 -0.2368 -0.0261  0.2107   973.3369  0.148036 -439.063341 -439.055142 -439.054198 -439.096175  30.863 -1736.463613 -1747.316381 -1757.392293 -1613.933695
94931    gdb_94932               OC1COC2C(C=O)C12       2.55211    1.513520    1.247550   4.2897   68.85 -0.2341 -0.0134  0.2207  1041.0938  0.135758 -458.946919 -458.938875 -458.937931 -458.979886  30.144 -1675.678698 -1685.740178 -1695.223094 -1559.969804
94932    gdb_94933              CC1(C)C2C(O)CCN12       2.40439    1.498000    1.264230   2.0084   81.64 -0.2167  0.0645  0.2811  1136.9704  0.194066 -404.331895 -404.322507 -404.321563 -404.365553  36.088 -2040.974278 -2054.635776 -2067.083672 -1892.475528
94933    gdb_94934              CC1(C)C2CCC(O)C12       2.31319    1.472640    1.229790   1.4054   85.23 -0.2470  0.0720  0.3190  1174.4164  0.206070 -388.293827 -388.284366 -388.283422 -388.327477  36.782 -2165.690436 -2180.195307 -2193.236199 -2010.809292
94934    gdb_94935              CC1(C)C2OCC(O)C12       2.50896    1.485940    1.272750   1.8306   78.65 -0.2305  0.0649  0.2954  1115.7176  0.181671 -424.210883 -424.201667 -424.200723 -424.244418  35.262 -1977.309097 -1990.189974 -2002.044874 -1835.470728
94935    gdb_94936              CC1(O)C2CCC(O)C12       2.33520    1.486150    1.234530   2.3013   77.94 -0.2394  0.0704  0.3098  1126.7684  0.182038 -424.218975 -424.209709 -424.208765 -424.252535  35.811 -1982.386900 -1995.236402 -2007.091302 -1840.564218
94936    gdb_94937              CC1(O)C2OCC(O)C12       2.52762    1.475720    1.268250   1.4234   70.73 -0.2334  0.0674  0.3008  1073.2081  0.158205 -460.135437 -460.126607 -460.125663 -460.168512  34.079 -1793.632820 -1804.978183 -1815.647091 -1664.620735
94937    gdb_94938                CC1CCC2C1C2(C)C       2.56955    1.266450    1.134390   0.0855   92.44 -0.2508  0.0802  0.3310  1284.9654  0.229441 -352.370117 -352.360368 -352.359424 -352.404110  38.020 -2349.896331 -2365.998212 -2380.225096 -2182.115484
94938    gdb_94939                CC1CCC2C1C2(C)O       2.62041    1.272220    1.142300   1.3671   85.05 -0.2393  0.0736  0.3129  1233.5805  0.205681 -388.295307 -388.285853 -388.284909 -388.328953  36.947 -2166.619150 -2181.128413 -2194.169305 -2011.735496
94939    gdb_94940                CC1COC2C1C2(C)C       2.61506    1.292210    1.130850   1.4504   85.76 -0.2295  0.0892  0.3188  1248.4111  0.205142 -388.289924 -388.280403 -388.279459 -388.323644  36.617 -2163.241269 -2177.708489 -2190.749381 -2008.404050
94940    gdb_94941                CC1COC2C1C2(C)O       2.64544    1.301180    1.133440   0.5130   78.32 -0.2247  0.0745  0.2993  1200.0792  0.181414 -424.214198 -424.205004 -424.204060 -424.247564  35.497 -1979.389289 -1992.283972 -2004.138872 -1837.444871
94941    gdb_94942                CC1OCC2C1C2(C)C       2.78594    1.289140    1.175980   1.4237   85.63 -0.2398  0.0842  0.3240  1219.0971  0.205418 -388.297890 -388.288518 -388.287574 -388.331257  36.472 -2168.240005 -2182.800724 -2195.841616 -2013.181276
94942    gdb_94943                CC1OCC2C1C2(C)O       2.82840    1.298170    1.183520   1.1510   78.25 -0.2406  0.0771  0.3177  1168.0582  0.181769 -424.222308 -424.213261 -424.212317 -424.255343  35.324 -1984.478387 -1997.465313 -2009.320214 -1842.326263
94943    gdb_94944                 CC1CCC2C1CC2=O       2.84301    1.343590    1.045860   2.8231   82.25 -0.2361 -0.0174  0.2187  1206.4224  0.183365 -387.121132 -387.112746 -387.111801 -387.154458  32.659 -2057.665389 -2071.067727 -2082.921999 -1915.951894
94944    gdb_94945                 CC1CCC2C1NC2=O       3.18955    1.283450    1.013270   3.8132   78.92 -0.2427  0.0351  0.2778  1206.8522  0.172878 -403.191929 -403.183656 -403.182712 -403.224966  31.968 -1953.486973 -1966.071038 -1977.332942 -1817.969502
94945    gdb_94946                 CC1CCC2C1OC2=N       3.19719    1.311800    1.029230   2.8931   79.85 -0.2582  0.0291  0.2874  1200.2009  0.172905 -403.170359 -403.162283 -403.161339 -403.203143  31.437 -1939.951604 -1952.659288 -1963.921192 -1804.275373
94946    gdb_94947                 CC1CCC2C1OC2=O       3.20319    1.313500    1.031330   4.3031   74.56 -0.2674  0.0117  0.2792  1177.6747  0.160933 -423.074835 -423.066916 -423.065972 -423.107526  30.396 -1892.280372 -1904.198023 -1914.866931 -1763.283347
94947    gdb_94948                 CC1CCC2N1CC2=O       3.37809    1.308050    1.127550   2.4929   78.44 -0.2285 -0.0247  0.2038  1140.4228  0.171741 -403.158252 -403.150088 -403.149144 -403.191054  31.752 -1932.354352 -1945.006816 -1956.268720 -1796.689416
94948    gdb_94949                 CC1CCN2C1CC2=O       3.26853    1.353790    1.112360   3.7131   78.78 -0.2387  0.0149  0.2537  1143.1605  0.173016 -403.184845 -403.176775 -403.175830 -403.217620  31.271 -1949.041699 -1961.753149 -1973.014425 -1813.359820
94949    gdb_94950                 CC1CNC2C1OC2=N       3.50032    1.356490    1.173720   2.1283   75.97 -0.2304  0.0237  0.2541  1099.0767  0.161756 -419.213603 -419.205715 -419.204771 -419.245996  30.644 -1818.483431 -1830.419908 -1841.088816 -1688.939218
94950    gdb_94951                 CC1CNC2C1OC2=O       3.51568    1.356320    1.174310   3.4137   70.76 -0.2321  0.0057  0.2378  1078.5126  0.149736 -439.117339 -439.109605 -439.108661 -439.149646  29.646 -1770.347844 -1781.492403 -1791.568315 -1647.487229
94951    gdb_94952                 CC1COC2C1CC2=O       3.36832    1.337420    1.136630   3.5043   74.58 -0.2289 -0.0335  0.1954  1116.7236  0.159379 -423.038690 -423.030562 -423.029618 -423.071847  31.080 -1869.599060 -1881.385561 -1892.054469 -1740.894454
94952    gdb_94953                 CC1COC2C1NC2=O       3.54501    1.342830    1.155260   4.5204   71.42 -0.2349  0.0209  0.2558  1088.2894  0.148966 -439.111961 -439.104021 -439.103076 -439.144553  30.293 -1766.973100 -1777.988393 -1788.063678 -1644.291326
94953    gdb_94954                 CC1COC2C1OC2=N       3.54852    1.370500    1.177550   3.2174   72.41 -0.2597  0.0126  0.2723  1080.8536  0.148966 -439.090172 -439.082415 -439.081470 -439.122527  29.766 -1753.300307 -1764.430434 -1774.505718 -1630.469812
94954    gdb_94955                 CC1COC2C1OC2=O       3.55802    1.371440    1.178740   4.1622   67.12 -0.2576 -0.0056  0.2520  1060.1240  0.136986 -458.993600 -458.986001 -458.985057 -459.025859  28.752 -1704.971446 -1715.312167 -1724.795083 -1588.818275
94955    gdb_94956                 CC1OCC2C1CC2=O       3.51710    1.292220    1.120010   3.1516   74.89 -0.2381 -0.0242  0.2139  1127.8045  0.159440 -423.045118 -423.037014 -423.036070 -423.078256  31.049 -1873.632687 -1885.434249 -1896.103157 -1744.916159
94956    gdb_94957                 CC1OCC2C1NC2=O       3.57759    1.338590    1.155570   3.9670   71.51 -0.2472  0.0279  0.2751  1087.5981  0.149015 -439.116522 -439.108635 -439.107691 -439.148952  30.235 -1769.835169 -1780.883720 -1790.959632 -1647.051738
94957    gdb_94958                 CC1OCC2C1OC2=N       3.60363    1.355110    1.168790   3.0319   72.48 -0.2616  0.0229  0.2845  1085.8294  0.148991 -439.094437 -439.086719 -439.085774 -439.126682  29.747 -1755.976632 -1767.131232 -1777.206517 -1633.077112
94958    gdb_94959                 CC1OCC2C1OC2=O       3.62182    1.357180    1.171220   4.4457   67.31 -0.2661  0.0050  0.2710  1063.9579  0.137010 -458.998509 -458.990956 -458.990012 -459.030662  28.703 -1708.051888 -1718.421474 -1727.904390 -1591.832201
94959    gdb_94960                 OC1CCC2C1CC2=O       3.31750    1.299300    1.117490   1.4891   74.30 -0.2419 -0.0259  0.2159  1115.2471  0.159853 -423.047397 -423.039320 -423.038376 -423.080201  31.481 -1875.062780 -1886.881285 -1897.550193 -1746.136664
94960    gdb_94961                 OC1CCC2C1NC2=O       3.28799    1.285300    1.015910   3.6653   71.62 -0.2452  0.0328  0.2779  1153.8452  0.149268 -439.115215 -439.107185 -439.106241 -439.148101  30.791 -1769.015014 -1779.973832 -1790.049744 -1646.517728
94961    gdb_94962                 OC1CCC2C1OC2=N       3.46445    1.357540    1.179170   2.8371   71.97 -0.2626  0.0265  0.2891  1069.0442  0.149477 -439.098950 -439.091249 -439.090305 -439.131095  30.093 -1758.808581 -1769.973848 -1780.049760 -1635.846310
94962    gdb_94963                 OC1CCC2C1OC2=O       3.48546    1.357930    1.180770   4.0990   66.85 -0.2707  0.0085  0.2792  1047.8237  0.137503 -459.003447 -458.995912 -458.994968 -459.035496  29.050 -1711.150527 -1721.531408 -1731.014324 -1594.865579
94963    gdb_94964                 OC1CCN2C1CC2=O       3.35105    1.374690    1.136020   3.8203   71.75 -0.2411  0.0114  0.2525  1080.7008  0.149349 -439.109372 -439.101620 -439.100676 -439.141756  30.036 -1765.348479 -1776.481744 -1786.557656 -1642.536183
94964    gdb_94965                 OC1CNC2C1OC2=N       3.58314    1.380520    1.200920   0.9146   68.50 -0.2429  0.0149  0.2578  1035.4370  0.138712 -455.138173 -455.130801 -455.129857 -455.170030  28.980 -1634.817195 -1645.299733 -1654.782649 -1518.051575
94965    gdb_94966                 OC1CNC2C1OC2=O       3.56178    1.375620    1.187130   3.3746   63.64 -0.2351  0.0017  0.2368  1024.7563  0.125786 -475.038547 -475.030910 -475.029965 -475.070916  28.599 -1584.571922 -1593.999617 -1602.888909 -1474.865151
94966    gdb_94967                 OC1COC2C1CC2=O       3.44712    1.343700    1.142950   3.3030   67.74 -0.2315 -0.0360  0.1955  1066.1169  0.135621 -458.961475 -458.953580 -458.952636 -458.994376  29.897 -1684.812719 -1694.967697 -1704.450613 -1569.062409
94967    gdb_94968                 OC1COC2C1NC2=N       3.51873    1.381130    1.176920   4.0835   69.50 -0.2351  0.0276  0.2628  1048.9101  0.137157 -455.127838 -455.119927 -455.118983 -455.160333  30.214 -1628.331889 -1638.476200 -1647.959116 -1511.966620
94968    gdb_94969                 OC1COC2C1NC2=O       3.60310    1.355280    1.162090   4.2040   64.43 -0.2382  0.0177  0.2559  1037.3987  0.125221 -475.034114 -475.026391 -475.025447 -475.066540  29.112 -1581.790174 -1591.163904 -1600.053824 -1472.119171
94969    gdb_94970                 OC1COC2C1OC2=N       3.59709    1.389360    1.190030   2.9726   65.30 -0.2630  0.0089  0.2719  1027.4423  0.125170 -475.011337 -475.003778 -475.002834 -475.043556  28.608 -1567.497402 -1576.974043 -1585.863963 -1457.696504
94970    gdb_94971                 OC1COC2C1OC2=O       3.60976    1.389840    1.191360   3.8567   60.15 -0.2615 -0.0097  0.2518  1006.8707  0.113195 -494.914594 -494.907202 -494.906258 -494.946704  27.586 -1519.061237 -1527.754119 -1536.051043 -1415.929505
94971    gdb_94972                CC1CCC2C3CC12C3       2.53743    1.710830    1.284870   0.2915   89.30 -0.2580  0.0842  0.3422  1098.5710  0.208545 -351.105083 -351.097258 -351.096314 -351.137139  32.494 -2183.927730 -2199.459833 -2212.500725 -2028.302361
94972    gdb_94973                CC1CCC2C3CC12O3       2.54606    1.751050    1.302420   2.0965   81.70 -0.2299  0.0760  0.3060  1056.4311  0.183790 -387.012137 -387.004363 -387.003419 -387.044250  31.654 -1989.270046 -2003.056419 -2014.911319 -1846.795383
94973    gdb_94974                CC1COC2C3CC12C3       2.67820    1.738080    1.329350   1.6220   82.17 -0.2463  0.0817  0.3280  1043.1010  0.184566 -387.024922 -387.017371 -387.016426 -387.056690  30.892 -1997.292749 -2011.219056 -2023.073328 -1854.601594
94974    gdb_94975                CC1COC2C3CC12O3       2.68295    1.774170    1.343530   1.6781   74.73 -0.2382  0.0550  0.2932  1003.2507  0.159600 -422.927875 -422.920353 -422.919409 -422.959665  30.131 -1800.061650 -1812.228422 -1822.897330 -1670.499239
94975    gdb_94976                CC1OCC2C3CC12C3       2.73350    1.714070    1.330860   1.4681   82.59 -0.2403  0.0880  0.3283  1041.6120  0.184667 -387.024824 -387.017293 -387.016348 -387.056600  30.859 -1997.231253 -2011.170110 -2023.024383 -1854.545119
94976    gdb_94977                CC1OCC2C3CC12O3       2.75020    1.749640    1.347760   1.2353   75.15 -0.2427  0.0682  0.3109  1000.2719  0.159677 -422.928568 -422.921072 -422.920127 -422.960364  30.105 -1800.496513 -1812.679601 -1823.347881 -1670.937868
94977    gdb_94978                CC1OCC2N3CC12C3       2.82222    1.704570    1.327230   1.4155   78.90 -0.2251  0.0648  0.2899  1023.4090  0.172823 -403.043777 -403.036310 -403.035366 -403.075522  30.245 -1860.520259 -1873.610097 -1884.872001 -1724.192047
94978    gdb_94979                OC1CCC2C3CC12C3       2.58650    1.736080    1.302600   1.4575   82.26 -0.2592  0.0728  0.3320  1046.5373  0.185055 -387.027668 -387.020103 -387.019159 -387.059565  31.248 -1999.015888 -2012.933410 -2024.788310 -1856.405683
94979    gdb_94980                OC1CCC2C3CC12O3       2.60082    1.774000    1.322270   2.9040   74.74 -0.2326  0.0652  0.2978  1004.8385  0.160075 -422.933858 -422.926287 -422.925343 -422.966041  30.474 -1803.816036 -1815.952060 -1826.620968 -1674.500236
94980    gdb_94981                OC1COC2C3CC12C3       2.72214    1.770490    1.350880   1.7115   75.23 -0.2493  0.0602  0.3095   990.5800  0.160876 -422.946236 -422.938873 -422.937928 -422.978071  29.710 -1811.583342 -1823.849888 -1834.518169 -1682.049170
94981    gdb_94982                OC1COC2C3CC12N3       2.72313    1.768480    1.351000   0.7479   71.36 -0.2383  0.0612  0.2995   972.2077  0.149222 -438.976473 -438.969187 -438.968243 -439.008217  29.169 -1681.953161 -1693.378845 -1703.454757 -1558.739259
94982    gdb_94983                OC1COC2C3CC12O3       2.76641    1.779470    1.360050   0.9736   67.62 -0.2417  0.0445  0.2863   953.2383  0.135982 -458.849926 -458.842638 -458.841694 -458.881661  28.871 -1614.814718 -1625.350594 -1634.833510 -1498.332732
94983    gdb_94984                CC1CCC2C3CC1C23       2.66139    1.659510    1.278590   0.2115   87.91 -0.2423  0.0834  0.3257  1098.6544  0.209338 -351.147534 -351.139819 -351.138874 -351.179193  32.352 -2210.566115 -2226.167244 -2239.207508 -2054.691624
94984    gdb_94985                CC1CCC2C3OC1C23       2.77767    1.717240    1.325380   1.5552   80.68 -0.2241  0.0804  0.3045  1042.8303  0.185023 -387.068348 -387.060839 -387.059895 -387.099903  30.934 -2024.542954 -2038.495617 -2050.350517 -1881.718141
94985    gdb_94986                CC1COC2C3CC1C23       2.74023    1.725690    1.325410   1.4566   80.55 -0.2237  0.0814  0.3050  1039.5221  0.185261 -387.063226 -387.055711 -387.054767 -387.094805  30.892 -2021.328853 -2035.277751 -2047.132651 -1878.519100
94986    gdb_94987                CC1COC2C3OC1C23       2.85343    1.788110    1.374530   1.5370   73.37 -0.2156  0.0686  0.2842   984.6319  0.160888 -422.981263 -422.973964 -422.973020 -423.012704  29.499 -1833.563100 -1845.869807 -1856.538715 -1703.781689
94987    gdb_94988                CC1OCC2C3C1CN23       2.76777    1.754230    1.525330   1.7584   76.84 -0.2302  0.0759  0.3062   968.6962  0.173421 -403.104996 -403.097597 -403.096653 -403.136432  30.092 -1898.935733 -1912.068241 -1923.330145 -1762.413620
94988    gdb_94989                CC1OCC2C3CC1C23       2.81792    1.730480    1.348620   1.3223   81.39 -0.2324  0.0868  0.3192  1030.4357  0.185003 -387.070699 -387.063197 -387.062253 -387.102182  30.926 -2026.018228 -2039.975283 -2051.830183 -1883.148234
94989    gdb_94990                CC1OCC2C3CC1N23       2.85951    1.765780    1.368230   0.6549   77.64 -0.2293  0.0853  0.3146  1003.4483  0.173397 -403.112713 -403.105300 -403.104356 -403.144168  30.084 -1903.778220 -1916.901943 -1928.163847 -1767.268029
94990    gdb_94991                CC1OCC2C3OC1C23       2.88433    1.807020    1.384420   2.3787   74.28 -0.2277  0.0782  0.3059   980.8495  0.160582 -422.984792 -422.977483 -422.976539 -423.016238  29.488 -1835.777580 -1848.078011 -1858.746919 -1705.999306
94991    gdb_94992                OC1CCC2C3C1CN23       2.63797    1.737670    1.490180   0.6705   76.16 -0.2286  0.0600  0.2886   975.3614  0.174332 -403.108377 -403.100993 -403.100048 -403.139885  30.261 -1901.057341 -1914.199262 -1925.460538 -1764.580408
94992    gdb_94993                OC1CCC2C3CC1C23       2.69471    1.691540    1.295610   1.3741   80.81 -0.2458  0.0784  0.3242  1043.7832  0.185919 -387.072730 -387.065269 -387.064325 -387.104202  31.101 -2027.292699 -2041.275482 -2053.130382 -1884.415802
94993    gdb_94994                OC1CCC2C3CC1N23       2.73570    1.728500    1.317590   2.3121   77.12 -0.2248  0.0713  0.2961  1015.5128  0.174178 -403.113874 -403.106457 -403.105513 -403.145367  30.367 -1904.506758 -1917.627971 -1928.889875 -1768.020413
94994    gdb_94995                OC1CCC2C3OC1C23       2.80559    1.740400    1.339520   2.0714   73.15 -0.2321  0.0708  0.3029   990.4912  0.161727 -422.993741 -422.986548 -422.985604 -423.025073  29.605 -1841.393158 -1853.766380 -1864.435288 -1711.543348
94995    gdb_94996                OC1CCN2C3CC1C23       2.81625    1.696530    1.322390   1.1002   77.74 -0.2302  0.0786  0.3088  1012.5234  0.173797 -403.108295 -403.100933 -403.099989 -403.139713  30.378 -1901.005885 -1914.161611 -1925.423515 -1764.472477
94996    gdb_94997                OC1COC2C3CC1C23       2.76907    1.763730    1.344300   0.6809   73.53 -0.2283  0.0702  0.2985   985.2318  0.161770 -422.986844 -422.979589 -422.978645 -423.018223  29.667 -1837.065228 -1849.399545 -1860.068453 -1707.244911
94997    gdb_94998                OC1COC2C3OC1C23       2.90066    1.809110    1.389700   1.8848   66.32 -0.2202  0.0614  0.2816   934.3326  0.137278 -458.902707 -458.895670 -458.894726 -458.933894  28.298 -1647.935270 -1658.628651 -1668.111567 -1531.109410
94998    gdb_94999                CC1CCC2C3CC2C13       2.78855    1.628230    1.317250   0.2093   88.69 -0.2777  0.0839  0.3615  1086.1129  0.209511 -351.129199 -351.121696 -351.120752 -351.160681  31.643 -2199.060737 -2214.794898 -2227.835790 -2043.075178
94999    gdb_95000                CC1CCC2C3OC2C13       2.83657    1.623940    1.311560   2.2205   80.69 -0.2280  0.0679  0.2958  1050.6114  0.184865 -387.040864 -387.033446 -387.032502 -387.072376  30.666 -2007.296497 -2021.306263 -2033.161163 -1864.444701
95000    gdb_95001                CC1COC2C3CC2C13       2.91403    1.680390    1.366090   1.3247   81.49 -0.2361  0.0905  0.3266  1028.6010  0.185464 -387.051274 -387.044009 -387.043065 -387.082602  30.189 -2013.828866 -2027.934640 -2039.789541 -1870.861608
95001    gdb_95002                CC1COC2C3CC2N13       2.91358    1.770670    1.414270   0.3294   78.43 -0.2114  0.0905  0.3019   988.9394  0.173083 -403.078662 -403.071453 -403.070509 -403.109921  29.792 -1882.410911 -1895.662646 -1906.924550 -1745.777729
95002    gdb_95003                CC1COC2C3OC2C13       2.96183    1.679410    1.362550   2.1570   73.64 -0.2346  0.0671  0.3017   992.5204  0.160797 -422.961258 -422.954085 -422.953140 -422.992613  29.161 -1821.009783 -1833.395555 -1844.063836 -1691.174406
95003    gdb_95004                CC1OCC2C3CC2C13       2.98237    1.641840    1.341380   1.2115   81.96 -0.2409  0.0893  0.3302  1037.7324  0.185185 -387.050619 -387.043268 -387.042324 -387.082116  30.256 -2013.417847 -2027.469656 -2039.324556 -1870.556638
95004    gdb_95005                CC1OCC2C3CN2C13       3.02813    1.694060    1.383420   1.3056   78.60 -0.2307  0.0870  0.3177  1002.1522  0.173502 -403.080003 -403.072766 -403.071822 -403.111388  29.508 -1883.252400 -1896.486565 -1907.748469 -1746.698284
95005    gdb_95006                CC1OCC2C3OC2C13       3.03947    1.636040    1.335490   1.2152   74.02 -0.2359  0.0692  0.3051  1002.2533  0.160557 -422.960832 -422.953573 -422.952629 -422.992341  29.273 -1820.742464 -1833.074271 -1843.743179 -1691.003723
95006    gdb_95007                CN1CCC2C3OC2C13       2.94554    1.652870    1.240350   2.1782   78.74 -0.2101  0.0726  0.2827  1052.1725  0.173016 -403.076736 -403.069432 -403.068488 -403.108144  29.879 -1881.202329 -1894.394450 -1905.656354 -1744.662645
95007    gdb_95008                CN1CCN2C3CC2C13       3.01488    1.673760    1.272010   1.3713   83.37 -0.2060  0.0866  0.2926  1055.1439  0.185329 -383.192302 -383.184967 -383.184023 -383.223638  30.433 -1941.450095 -1955.511317 -1967.366217 -1798.127667
95008    gdb_95009                OC1CCC2C3CC2C13       2.83903    1.648200    1.333690   1.6085   81.33 -0.2528  0.0683  0.3211  1035.1966  0.186008 -387.054507 -387.047200 -387.046256 -387.085888  30.499 -2015.857602 -2029.937022 -2041.791922 -1872.923602
95009    gdb_95010                OC1CCC2C3OC2C13       2.91464    1.664050    1.352570   3.2324   73.88 -0.2288  0.0616  0.2904   991.1448  0.161366 -422.966173 -422.959030 -422.958086 -422.997476  29.365 -1824.093989 -1836.498587 -1847.167495 -1694.225982
95010    gdb_95011                OC1COC2C3CC2C13       2.98158    1.698910    1.386930   1.4814   74.11 -0.2402  0.0774  0.3176   977.1836  0.161975 -422.976314 -422.969297 -422.968353 -423.007528  28.947 -1830.457558 -1842.941222 -1853.610130 -1700.533702
95011    gdb_95012                OC1COC2C3NC2C13       3.02173    1.693430    1.384210   1.1963   70.35 -0.2383  0.0659  0.3042   957.9625  0.150439 -439.007943 -439.001013 -439.000069 -439.039144  28.277 -1701.700869 -1713.349946 -1723.425858 -1578.146229
95012    gdb_95013                OC1COC2C3OC2C13       3.03997    1.693930    1.382160   1.1573   66.36 -0.2429  0.0533  0.2961   941.9608  0.137275 -458.884905 -458.877988 -458.877044 -458.916145  27.909 -1636.764355 -1647.533037 -1657.015953 -1519.971753
95013    gdb_95014                CC1CCC2C3CC3C12       2.41373    1.734320    1.335510   0.2752   87.23 -0.2375  0.0774  0.3149  1085.4543  0.208663 -351.139695 -351.131740 -351.130796 -351.171795  32.786 -2205.647072 -2221.097598 -2234.138490 -2050.049313
95014    gdb_95015                CC1CCC2C3OC3C12       2.47353    1.826120    1.397410   1.7038   80.26 -0.2432  0.0780  0.3212  1023.1906  0.184473 -387.067191 -387.059511 -387.058567 -387.099083  31.176 -2023.816926 -2037.662285 -2049.517185 -1881.203584
95015    gdb_95016                CC1COC2C3CC3C12       2.50401    1.789060    1.377840   1.6100   80.02 -0.2354  0.0779  0.3133  1029.8994  0.184769 -387.062777 -387.055026 -387.054082 -387.094827  31.162 -2021.047102 -2034.847907 -2046.702807 -1878.532905
95016    gdb_95017                CC1COC2C3CN3C12       2.50182    1.868810    1.403540   0.9196   76.44 -0.2337  0.0677  0.3014   997.2914  0.173087 -403.098593 -403.090960 -403.090015 -403.130516  30.352 -1894.917793 -1907.903464 -1919.164740 -1758.701277
95017    gdb_95018                CC1COC2C3NC3C12       2.49435    1.881910    1.424390   2.4349   76.88 -0.2189  0.0720  0.2910   991.8161  0.173430 -403.103148 -403.095644 -403.094700 -403.134846  30.314 -1897.776096 -1910.842716 -1922.104620 -1761.418391
95018    gdb_95019                CC1COC2C3OC3C12       2.52399    1.917290    1.446530   2.1973   72.96 -0.2328  0.0684  0.3012   966.2672  0.160613 -422.987636 -422.980222 -422.979278 -423.019329  29.541 -1837.562215 -1849.796758 -1860.465666 -1707.938936
95019    gdb_95020                CC1OCC2C1C1CN21       3.20378    1.528480    1.361530   1.5940   76.87 -0.2312  0.0772  0.3084  1026.9606  0.172989 -403.104487 -403.096976 -403.096031 -403.136208  30.278 -1898.616331 -1911.678558 -1922.939835 -1762.273058
95020    gdb_95021                CC1OCC2C3CC3C12       2.56572    1.800270    1.419650   1.5154   80.68 -0.2283  0.0831  0.3114  1014.5222  0.184858 -387.066871 -387.059300 -387.058356 -387.098490  31.041 -2023.616124 -2037.529881 -2049.384781 -1880.831471
95021    gdb_95022                CC1OCC2C3CN3C12       2.57213    1.873050    1.445420   1.3930   77.02 -0.2303  0.0766  0.3070   983.0441  0.173168 -403.103946 -403.096470 -403.095526 -403.135506  30.232 -1898.276848 -1911.361039 -1922.622943 -1761.832546
95022    gdb_95023                CC1OCC2C3NC3C12       2.62526    1.804720    1.406730   3.1971   77.03 -0.2256  0.0704  0.2959   994.7518  0.173271 -403.099520 -403.091904 -403.090960 -403.131859  30.351 -1895.499494 -1908.495832 -1919.757736 -1759.544021
95023    gdb_95024                CC1OCC2C3OC3C12       2.65780    1.838810    1.430910   2.5702   73.04 -0.2394  0.0693  0.3086   967.3269  0.160556 -422.984461 -422.977010 -422.976066 -423.016374  29.556 -1835.569874 -1847.781199 -1858.450107 -1706.084647
95024    gdb_95025                OC1CCC2C1C1CN21       2.88219    1.523290    1.209170   2.2843   76.80 -0.2274  0.0609  0.2883  1074.1011  0.173373 -403.102384 -403.094873 -403.093929 -403.134129  30.741 -1897.296679 -1910.358907 -1921.620811 -1760.968467
95025    gdb_95026                OC1CCC2C3CC3C12       2.43306    1.794460    1.365910   1.2348   80.21 -0.2374  0.0682  0.3056  1029.2103  0.184954 -387.062381 -387.054598 -387.053654 -387.094569  31.634 -2020.798608 -2034.579333 -2046.434233 -1878.371008
95026    gdb_95027                OC1CCC2C3CN3C12       2.40459    1.914050    1.399490   2.9161   76.64 -0.2229  0.0563  0.2792   992.5141  0.173442 -403.098146 -403.090542 -403.089598 -403.130002  30.740 -1894.637296 -1907.641165 -1918.903069 -1758.378737
95027    gdb_95028                OC1CCC2C3NC3C12       2.62176    1.843940    1.446730   3.2637   76.85 -0.2308  0.0664  0.2972   973.2953  0.174601 -403.110614 -403.103588 -403.102644 -403.141731  29.757 -1902.461078 -1915.827648 -1927.089552 -1765.738790
95028    gdb_95029                OC1CCC2C3OC3C12       2.43663    1.954160    1.447690   2.4262   72.54 -0.2473  0.0720  0.3192   958.4761  0.161197 -422.992167 -422.984842 -422.983898 -423.023878  29.721 -1840.405458 -1852.695850 -1863.364758 -1710.793474
95029    gdb_95030                OC1COC2C3CC3C12       2.48878    1.900860    1.422860   1.3927   73.12 -0.2370  0.0599  0.2969   967.7484  0.160993 -422.984433 -422.976844 -422.975900 -423.016611  29.976 -1835.552304 -1847.677033 -1858.345941 -1706.233367
95030    gdb_95031                OC1COC2C3CN3C12       2.65926    1.934270    1.482420   1.2325   69.67 -0.2369  0.0517  0.2886   924.3930  0.149565 -439.023619 -439.016416 -439.015472 -439.055028  28.916 -1711.537700 -1723.015467 -1733.091379 -1588.113582
95031    gdb_95032                OC1COC2C3NC3C12       2.45093    2.042740    1.483370   2.9616   69.36 -0.2318  0.0632  0.2950   923.5821  0.150473 -439.029718 -439.022731 -439.021787 -439.061040  28.430 -1715.364877 -1726.978187 -1737.054099 -1591.886167
95032    gdb_95033                OC1COC2C3OC3C12       2.48274    2.072000    1.504470   2.2741   65.45 -0.2448  0.0602  0.3050   900.4070  0.137479 -458.912271 -458.905324 -458.904380 -458.943568  27.880 -1653.936766 -1664.686623 -1674.169539 -1537.179932
95033    gdb_95034                 CC1CCC2C=CCC12       2.51966    1.624670    1.174110   0.2234   89.33 -0.2327  0.0319  0.2646  1147.9304  0.208987 -351.190901 -351.182750 -351.181806 -351.223648  32.905 -2237.779298 -2253.106833 -2266.147725 -2082.587537
95034    gdb_95035                 CC1CCC2N=COC12       2.56872    1.799260    1.275240   1.7149   77.60 -0.2458  0.0244  0.2702  1040.1122  0.174150 -403.190771 -403.183145 -403.182201 -403.222876  30.097 -1952.760317 -1965.750381 -1977.012285 -1816.658008
95035    gdb_95036                 CC1COC2C=CCC12       2.50162    1.726180    1.222570   1.6715   81.89 -0.2413  0.0211  0.2624  1086.0806  0.185313 -387.113043 -387.105159 -387.104215 -387.145759  31.242 -2052.589469 -2066.306816 -2078.161716 -1910.493194
95036    gdb_95037                 CC1OCC2C=CCC12       2.59220    1.691190    1.220310   1.2867   82.76 -0.2364  0.0273  0.2638  1088.6190  0.185174 -387.114347 -387.106444 -387.105500 -387.147326  31.188 -2053.407741 -2067.113165 -2078.968065 -1911.476500
95037    gdb_95038                 CC1OCC2N=COC12       2.68668    1.857390    1.325740   1.9448   71.10 -0.2549  0.0182  0.2731   982.7791  0.150183 -439.112583 -439.105250 -439.104306 -439.144414  28.402 -1767.363411 -1778.759602 -1788.835514 -1644.204102
95038    gdb_95039                 OC1CCC2C=CCC12       2.46389    1.731850    1.221910   1.3571   82.21 -0.2324  0.0327  0.2651  1077.3950  0.185645 -387.116897 -387.109059 -387.108115 -387.149221  31.606 -2055.007889 -2068.754101 -2080.609001 -1912.665630
95039    gdb_95040                 OC1CCC2N=COC12       2.59744    1.854490    1.308290   0.5557   70.08 -0.2540  0.0132  0.2672   979.8906  0.150930 -439.115604 -439.108416 -439.107472 -439.147232  28.635 -1769.259115 -1780.746295 -1790.822207 -1645.972422
95040    gdb_95041                 OC1COC2C=CCC12       2.49115    1.813910    1.264430   1.0729   74.88 -0.2429  0.0212  0.2641  1020.8789  0.161724 -423.037610 -423.029964 -423.029019 -423.070031  30.054 -1868.921350 -1881.010311 -1891.678591 -1739.754897
95041    gdb_95042               CC1CCC2CC(=O)C12       2.06436    1.917690    1.187600   2.7686   81.60 -0.2337 -0.0199  0.2138  1107.8784  0.183446 -387.123628 -387.115325 -387.114381 -387.156604  32.648 -2059.231652 -2072.686072 -2084.540972 -1917.298529
95042    gdb_95043               CC1CCC2CC(=O)N12       2.13737    1.996940    1.203280   3.5379   78.81 -0.2356  0.0158  0.2513  1076.6091  0.172956 -403.186903 -403.178834 -403.177890 -403.219504  31.382 -1950.333113 -1963.045190 -1974.307094 -1814.542047
95043    gdb_95044               CC1CCC2NC(=O)C12       2.12323    1.944280    1.218970   3.6401   78.34 -0.2416  0.0347  0.2763  1072.6714  0.173091 -403.197411 -403.189293 -403.188349 -403.229941  31.833 -1956.926977 -1969.608306 -1980.870210 -1821.091359
95044    gdb_95045               CC1CCC2OC(=N)C12       2.15567    1.937380    1.225590   2.7023   79.08 -0.2594  0.0281  0.2875  1072.3585  0.172983 -403.176188 -403.168230 -403.167286 -403.208538  31.366 -1943.609354 -1956.391084 -1967.652988 -1807.660784
95045    gdb_95046               CC1CCC2OC(=O)C12       2.16681    1.951130    1.234020   4.1371   73.94 -0.2666  0.0110  0.2776  1050.1232  0.161114 -423.080832 -423.073063 -423.072119 -423.113056  30.276 -1896.043544 -1908.055321 -1918.724229 -1766.753472
95046    gdb_95047               CC1CCN2CC(=O)C12       2.15169    1.922270    1.195720   2.4075   78.14 -0.2270 -0.0254  0.2016  1080.7628  0.171914 -403.156173 -403.148034 -403.147090 -403.188939  31.665 -1931.049761 -1943.717913 -1954.979817 -1795.362235
95047    gdb_95048               CC1COC2CC(=O)C12       2.13238    1.949510    1.207110   1.6389   74.45 -0.2386 -0.0286  0.2099  1058.6537  0.159338 -423.043388 -423.035254 -423.034310 -423.076354  31.200 -1872.547097 -1884.329833 -1894.998741 -1743.722637
95048    gdb_95049               CC1OCC2CC(=O)C12       2.24276    1.895870    1.217050   2.8326   75.05 -0.2373 -0.0244  0.2129  1054.0873  0.159492 -423.046590 -423.038528 -423.037584 -423.079519  30.990 -1874.556381 -1886.384298 -1897.053206 -1745.708703
95049    gdb_95050               CC1OCC2NC(=O)C12       2.26448    1.967380    1.259780   3.6122   71.78 -0.2468  0.0269  0.2737  1016.2228  0.149086 -439.118330 -439.110507 -439.109563 -439.150613  30.142 -1770.969705 -1782.058417 -1792.134329 -1648.094030
95050    gdb_95051               CC1OCC2OC(=N)C12       2.30846    1.946150    1.260070   2.6960   72.56 -0.2619  0.0216  0.2835  1019.1975  0.148970 -439.096249 -439.088586 -439.087642 -439.128378  29.681 -1757.113679 -1768.302792 -1778.378704 -1634.141368
95051    gdb_95052               CC1OCC2OC(=O)C12       2.31951    1.961560    1.270060   4.1419   67.48 -0.2669  0.0043  0.2712   996.7383  0.136997 -459.000452 -458.992952 -458.992008 -459.032507  28.635 -1709.271138 -1719.673982 -1729.156898 -1592.989955
95052    gdb_95053               CN1CCC2NC(=O)C12       2.23433    1.950120    1.246910   3.3125   75.67 -0.2039  0.0307  0.2346  1038.7557  0.161283 -419.229975 -419.221911 -419.220967 -419.262539  30.968 -1828.757009 -1840.583043 -1851.251951 -1699.320100
95053    gdb_95054               CN1CCC2OC(=N)C12       2.75124    1.561680    1.229760   3.3387   76.16 -0.2230  0.0231  0.2461  1071.3275  0.161183 -419.202835 -419.194972 -419.194027 -419.235209  30.533 -1811.726415 -1823.678578 -1834.346859 -1682.170279
95054    gdb_95055               CN1CCC2OC(=O)C12       2.76762    1.557730    1.231120   4.7161   70.93 -0.2289  0.0057  0.2346  1052.4302  0.149221 -439.107271 -439.099555 -439.098611 -439.139578  29.508 -1764.030083 -1775.185938 -1785.261850 -1641.169468
95055    gdb_95056               OC1CCC2CC(=O)C12       2.18038    1.876060    1.191130   4.0566   74.74 -0.2312 -0.0164  0.2148  1063.5648  0.159852 -423.044098 -423.036027 -423.035082 -423.076917  31.440 -1872.992628 -1884.814898 -1895.483178 -1744.075924
95056    gdb_95057               OC1CCC2NC(=O)C12       2.20802    1.920940    1.220780   4.8265   71.57 -0.2398  0.0363  0.2761  1030.9164  0.149196 -439.116950 -439.108954 -439.108010 -439.149599  30.787 -1770.103743 -1781.083895 -1791.159807 -1647.457736
95057    gdb_95058               OC1CCC2OC(=N)C12       2.22192    1.939240    1.236120   3.9317   72.29 -0.2576  0.0291  0.2867  1026.3978  0.149223 -439.095166 -439.087397 -439.086453 -439.127458  30.225 -1756.434087 -1767.556684 -1777.632596 -1633.564059
95058    gdb_95059               OC1CCC2OC(=O)C12       2.18314    2.046720    1.278930   3.7461   66.51 -0.2734 -0.0008  0.2726   985.4216  0.137847 -459.004696 -458.997311 -458.996367 -459.036576  28.834 -1711.934286 -1722.409294 -1731.892210 -1595.543289
95059    gdb_95060               OC1CCN2CC(=O)C12       2.27826    1.890740    1.208540   3.8591   71.37 -0.2297 -0.0218  0.2079  1033.2856  0.148255 -439.075848 -439.067947 -439.067003 -439.108444  30.473 -1744.311868 -1755.351633 -1765.427546 -1621.632603
95060    gdb_95061               OC1COC2CC(=O)C12       2.12654    2.106410    1.275730   2.2527   67.10 -0.2513 -0.0423  0.2090   982.8554  0.136113 -458.967012 -458.959341 -458.958397 -458.999329  29.676 -1688.287237 -1698.582777 -1708.065693 -1572.170461
95061    gdb_95062                CC1CC2CC(C2)CO1       2.76264    1.495890    1.202080   1.0894   85.05 -0.2451  0.0794  0.3245  1147.1110  0.208390 -388.292530 -388.284469 -388.283524 -388.324519  33.233 -2164.876557 -2180.259940 -2193.300205 -2008.953121
95062    gdb_95063                CC1CC2CC(CO1)O2       2.86404    1.539890    1.236800   0.7808   77.77 -0.2373  0.0830  0.3203  1092.3323  0.184473 -424.221507 -424.213685 -424.212741 -424.253386  31.692 -1983.975753 -1997.731377 -2009.586277 -1841.098228
95063    gdb_95064                CC1CCC2CC(C1)O2       2.72308    1.466690    1.169690   1.4896   84.27 -0.2374  0.0790  0.3164  1165.8978  0.208599 -388.298693 -388.290616 -388.289672 -388.330752  33.186 -2168.743895 -2184.117238 -2197.158130 -2012.864384
95064    gdb_95065                CC1CCC2CC(C2)C1       2.62507    1.424750    1.137770   0.0653   91.53 -0.2778  0.0787  0.3566  1221.8920  0.232585 -352.368575 -352.360267 -352.359323 -352.400728  34.713 -2348.928712 -2365.934833 -2380.161717 -2179.993249
95065    gdb_95066                CC1CCC2CC(C2)O1       2.71238    1.506600    1.196250   1.2072   85.04 -0.2359  0.0802  0.3161  1150.7976  0.208222 -388.291034 -388.282951 -388.282007 -388.323007  33.484 -2163.937804 -2179.307382 -2192.348274 -2008.004327
95066    gdb_95067                CC1COC2CC(C2)C1       2.70516    1.485180    1.181250   1.3142   84.67 -0.2359  0.0798  0.3157  1157.9968  0.208366 -388.286834 -388.278737 -388.277793 -388.318853  33.406 -2161.302266 -2176.663059 -2189.703951 -2005.397655
95067    gdb_95068                CC1COC2CC(C2)O1       2.79326    1.569360    1.241230   0.3922   78.18 -0.2382  0.0774  0.3156  1088.9522  0.183994 -424.208385 -424.200526 -424.199582 -424.240198  32.158 -1975.741579 -1989.473986 -2001.328886 -1832.822640
95068    gdb_95069                CC1OCC2CC(C2)O1       2.85493    1.585850    1.265910   1.7261   78.18 -0.2476  0.0803  0.3278  1077.3147  0.184332 -424.220918 -424.213141 -424.212197 -424.252668  31.802 -1983.606150 -1997.390012 -2009.244912 -1840.647677
95069    gdb_95070                OC1CCC2CC(C1)O2       2.75601    1.486180    1.180240   1.6398   76.95 -0.2406  0.0745  0.3151  1108.8797  0.185126 -424.223551 -424.215725 -424.214781 -424.255405  32.006 -1985.258381 -1999.011496 -2010.866396 -1842.365169
95070    gdb_95071                OC1CCC2CC(C2)C1       2.65764    1.441660    1.147020   1.4246   84.22 -0.2573  0.0746  0.3318  1164.8556  0.209106 -388.293533 -388.285475 -388.284531 -388.325487  33.530 -2165.505949 -2180.891214 -2193.932106 -2009.560549
95071    gdb_95072                OC1COC2CC(C2)C1       2.74049    1.503170    1.192130   0.5231   77.40 -0.2378  0.0710  0.3088  1101.6794  0.184941 -424.210484 -424.202680 -424.201735 -424.242236  32.165 -1977.058721 -1990.825641 -2002.679913 -1834.101503
95072    gdb_95073                CC12CC(C1)CCC2O       2.14953    1.861900    1.316790   1.5396   84.05 -0.2541  0.0636  0.3177  1087.9935  0.207593 -388.296982 -388.288426 -388.287482 -388.329356  35.011 -2167.670227 -2182.742993 -2195.783885 -2011.988382
95073    gdb_95074                CC12CC(C1)OCC2O       2.22038    1.903350    1.349110   1.3644   77.24 -0.2376  0.0676  0.3052  1036.0604  0.183461 -424.214263 -424.205973 -424.205029 -424.246423  33.555 -1979.430077 -1992.892028 -2004.746928 -1836.728883
95074    gdb_95075                CC12CC(CCC1O)O2       2.27533    1.902490    1.288750   1.8371   77.42 -0.2362  0.0702  0.3065  1053.0013  0.183552 -424.227388 -424.219046 -424.218102 -424.259624  33.600 -1987.666133 -2001.095453 -2012.950353 -1845.012629
95075    gdb_95076                CC1CCC2CC1(C)C2       2.18009    1.805860    1.227490   0.0797   91.47 -0.2692  0.0789  0.3481  1157.4355  0.231359 -352.369971 -352.361340 -352.360396 -352.402277  35.999 -2349.804714 -2366.608150 -2380.835034 -2180.965260
95076    gdb_95077                CC1CCC2CC1(C)O2       2.21286    1.878730    1.265150   1.5323   84.25 -0.2312  0.0795  0.3107  1106.1001  0.207181 -388.301514 -388.293033 -388.292089 -388.333766  34.721 -2170.514098 -2185.633927 -2198.674819 -2014.755696
95077    gdb_95078                CC1CCC2CC1(O)C2       2.24953    1.825730    1.251200   1.3141   84.26 -0.2524  0.0724  0.3248  1104.0790  0.207747 -388.300524 -388.292119 -388.291175 -388.332680  34.876 -2169.892864 -2185.060384 -2198.101276 -2014.074222
95078    gdb_95079                CC1CCN2CC1(O)C2       2.31124    1.844930    1.267580   0.1354   80.61 -0.2083  0.0676  0.2759  1075.2218  0.196072 -404.327355 -404.319077 -404.318133 -404.359470  34.005 -2038.125387 -2052.483420 -2064.931316 -1888.658390
95079    gdb_95080                CC1COC2CC1(C)C2       2.23544    1.854520    1.258790   1.4891   84.41 -0.2334  0.0778  0.3112  1103.1304  0.207118 -388.287915 -388.279475 -388.278531 -388.320094  34.687 -2161.980603 -2177.126160 -2190.167052 -2006.176393
95080    gdb_95081                CC1COC2CC1(O)C2       2.30861    1.874010    1.283760   1.3519   77.26 -0.2384  0.0707  0.3091  1049.9682  0.183530 -424.217582 -424.209392 -424.208448 -424.249561  33.535 -1981.512780 -1995.037481 -2006.892381 -1838.698006
95081    gdb_95082                CC1OCC2CC1(C)C2       2.21290    1.914900    1.280360   1.2128   85.08 -0.2431  0.0827  0.3258  1094.5373  0.206936 -388.293209 -388.284723 -388.283779 -388.325510  34.607 -2165.302636 -2180.419327 -2193.460220 -2009.574982
95082    gdb_95083                CC1OCC2CC1(C)O2       2.23903    1.994870    1.317510   1.2727   77.82 -0.2299  0.0846  0.3145  1045.1980  0.182720 -424.222299 -424.213977 -424.213033 -424.254490  33.362 -1984.472740 -1997.914610 -2009.769510 -1841.790998
95083    gdb_95084                CC1OCC2CC1(O)C2       2.25957    1.942830    1.303310   1.4787   77.85 -0.2423  0.0678  0.3101  1043.4247  0.183157 -424.220962 -424.212635 -424.211691 -424.253191  33.579 -1983.633760 -1997.072493 -2008.927393 -1840.975864
95084    gdb_95085                OC1CCC2CC1(O)C2       2.31735    1.847810    1.275780   2.4827   77.20 -0.2457  0.0624  0.3082  1050.1910  0.184399 -424.229617 -424.221502 -424.220558 -424.261621  33.451 -1989.064851 -2002.636615 -2014.491515 -1846.265765
95085    gdb_95086                OC1CCN2CC1(O)C2       2.27543    1.924660    1.357420   1.3225   73.33 -0.2120  0.0619  0.2738  1005.7104  0.172931 -440.255606 -440.247671 -440.246727 -440.287571  32.451 -1856.769011 -1869.564547 -1880.826451 -1720.322826
95086    gdb_95087                OC1COC2CC1(O)C2       2.38088    1.894240    1.308680   1.9024   70.29 -0.2423  0.0514  0.2937   997.2708  0.160158 -460.144894 -460.136988 -460.136043 -460.176760  32.099 -1799.567173 -1811.492354 -1822.160634 -1669.796429
95087    gdb_95088                 CC1CCC2CC12C#C       2.35247    1.544190    1.148060   0.8907   88.98 -0.2342  0.0536  0.2878  1162.1630  0.182836 -349.935076 -349.926348 -349.925404 -349.967873  34.858 -2077.589428 -2090.777784 -2102.632684 -1935.800004
95088    gdb_95089                 CC1CCC2CC12C#N       2.34446    1.559790    1.154230   4.3936   83.23 -0.2746  0.0344  0.3090  1135.7662  0.172800 -366.043810 -366.035481 -366.034537 -366.076421  32.594 -1997.216820 -2009.766372 -2021.028276 -1861.688054
95089    gdb_95090                 CC1CCC2NC12C#C       2.43680    1.558600    1.150240   1.0786   85.86 -0.2286  0.0380  0.2666  1138.6046  0.171540 -365.978452 -365.969862 -365.968918 -366.011185  33.981 -1956.204087 -1968.589859 -1979.851763 -1820.751876
95090    gdb_95091                 CC1CCC2NC12C#N       2.42362    1.574470    1.156790   3.3469   80.23 -0.2576  0.0174  0.2751  1112.7279  0.161354 -382.084978 -382.076767 -382.075823 -382.117534  31.805 -1874.445939 -1886.180357 -1896.849265 -1745.260034
95091    gdb_95092                 CC1CCC2OC12C#C       2.49397    1.568800    1.151950   1.8440   81.69 -0.2504  0.0261  0.2765  1120.4203  0.158541 -385.860782 -385.852245 -385.851301 -385.893564  33.278 -1894.636041 -1906.166519 -1916.835427 -1765.952143
95092    gdb_95093                 CC1CCC2OC12C#N       2.48154    1.584490    1.157620   4.3342   76.16 -0.2845  0.0046  0.2891  1095.0784  0.148264 -401.965858 -401.957674 -401.956730 -401.998483  31.193 -1811.968006 -1822.830814 -1832.906726 -1689.562962
95093    gdb_95094                 CC1CCN2CC12C#C       2.37407    1.587550    1.169830   1.8104   85.23 -0.2325  0.0393  0.2717  1131.1335  0.171079 -365.968704 -365.960130 -365.959186 -366.001415  33.910 -1950.087129 -1962.482942 -1973.744846 -1814.621114
95094    gdb_95095                 CC1CCN2CC12C#N       2.36566    1.602630    1.176520   4.9650   79.55 -0.2568  0.0189  0.2757  1105.4084  0.160843 -382.075662 -382.067441 -382.066496 -382.108226  31.798 -1868.600065 -1880.328208 -1890.996489 -1739.419180
95095    gdb_95096                 CC1COC2CC12C#C       2.41573    1.552540    1.163770   1.0799   81.50 -0.2271  0.0477  0.2747  1117.5777  0.158640 -385.849180 -385.840633 -385.839688 -385.881951  33.420 -1887.355682 -1898.879885 -1909.548165 -1758.664881
95096    gdb_95097                 CC1COC2CC12C#N       2.40664    1.568110    1.170170   3.7251   75.97 -0.2537  0.0278  0.2815  1091.4011  0.148572 -401.956852 -401.948707 -401.947763 -401.989425  31.164 -1806.316659 -1817.203941 -1827.279853 -1683.878986
95097    gdb_95098                 CC1NCC2NC12C#N       2.47540    1.582930    1.177570   3.2827   77.38 -0.2294  0.0140  0.2435  1084.4728  0.149450 -398.119925 -398.111745 -398.110801 -398.152470  31.386 -1747.771325 -1758.636016 -1768.711928 -1624.955891
95098    gdb_95099                 CC1NCC2OC12C#N       2.53454    1.593750    1.177210   4.3821   73.26 -0.2398  0.0008  0.2406  1067.1432  0.136459 -418.000423 -417.992311 -417.991366 -418.032964  30.723 -1685.053683 -1695.072491 -1704.554780 -1568.973303
95099    gdb_95100                 CC1OCC2CC12C#C       2.47329    1.558810    1.178800   0.9030   82.23 -0.2429  0.0449  0.2879  1108.1639  0.158767 -385.858086 -385.849605 -385.848661 -385.890739  33.237 -1892.944277 -1904.509895 -1915.178803 -1764.179430
95100    gdb_95101                 CC1OCC2CC12C#N       2.46727    1.573170    1.184620   3.2608   76.67 -0.2737  0.0250  0.2987  1082.1663  0.148652 -401.965443 -401.957352 -401.956408 -401.997910  31.017 -1811.707589 -1822.628756 -1832.704668 -1689.203400
95101    gdb_95102                 CC1OCC2NC12C#C       2.55393    1.561290    1.183140   2.3109   79.23 -0.2369  0.0281  0.2650  1087.6138  0.147240 -401.897140 -401.888755 -401.887811 -401.929810  32.418 -1768.846842 -1779.583521 -1789.659433 -1646.470037
95102    gdb_95103                 CC1OCC2NC12C#N       2.54305    1.575580    1.189340   2.4368   73.79 -0.2645  0.0065  0.2709  1062.1416  0.136977 -418.002107 -417.994093 -417.993149 -418.034600  30.285 -1686.110408 -1696.190712 -1705.673628 -1569.999908
95103    gdb_95104                 CC1OCC2OC12C#C       2.61458    1.572550    1.184660   1.9977   75.12 -0.2581  0.0155  0.2736  1069.4732  0.134280 -421.778454 -421.770144 -421.769200 -421.811133  31.681 -1706.641247 -1716.536437 -1726.019353 -1591.007654
95104    gdb_95105                 CC1OCC2OC12C#N       2.60309    1.587200    1.189650   3.0816   69.77 -0.2791 -0.0073  0.2718  1044.6354  0.123940 -437.881777 -437.873819 -437.872874 -437.914282  29.632 -1622.873188 -1632.100081 -1640.989373 -1513.507782
95105    gdb_95106                 CN1CCC2CC12C#N       2.59069    1.653060    1.198350   4.3267   79.82 -0.2195  0.0260  0.2456  1070.6630  0.160870 -382.066147 -382.057959 -382.057015 -382.098665  31.804 -1862.629317 -1874.378168 -1885.047076 -1733.419566
95106    gdb_95107                 NC1CCC2NC12C#N       2.45681    1.574280    1.163060   2.8493   76.74 -0.2410  0.0136  0.2546  1087.6070  0.150732 -398.129267 -398.121225 -398.120281 -398.161708  31.227 -1753.633514 -1764.584801 -1774.660713 -1630.752819
95107    gdb_95108                 NC1CCC2OC12C#N       2.51480    1.586570    1.163280   3.4768   72.70 -0.2506  0.0003  0.2508  1070.1011  0.137631 -418.009633 -418.001625 -418.000681 -418.042119  30.629 -1690.833041 -1700.917110 -1710.400026 -1574.718148
95108    gdb_95109                 NC1CCN2CC12C#N       2.41881    1.602260    1.190720   4.6790   76.22 -0.2544  0.0148  0.2692  1077.1914  0.150042 -398.117638 -398.109516 -398.108572 -398.150193  31.261 -1746.336212 -1757.237298 -1767.313210 -1623.527053
95109    gdb_95110                 OC1CCC2CC12C#C       2.41816    1.547290    1.164920   1.9471   82.06 -0.2351  0.0529  0.2880  1115.7868  0.159118 -385.857084 -385.848495 -385.847551 -385.889892  33.754 -1892.315513 -1903.813360 -1914.482268 -1763.647930
95110    gdb_95111                 OC1CCC2CC12C#N       2.41350    1.562980    1.172880   5.0437   76.39 -0.2722  0.0335  0.3057  1088.4536  0.149029 -401.965710 -401.957496 -401.956552 -401.998368  31.514 -1811.875134 -1822.719117 -1832.795029 -1689.490799
95111    gdb_95112                 OC1CCC2NC12C#C       2.56521    1.458310    1.236060   2.7030   78.61 -0.2409  0.0257  0.2667  1084.8764  0.148284 -401.900022 -401.891822 -401.890878 -401.932809  32.237 -1770.655323 -1781.508091 -1791.584003 -1648.351936
95112    gdb_95113                 OC1CCC2NC12C#N       2.49327    1.570140    1.172720   4.2496   72.98 -0.2612  0.0109  0.2722  1066.8926  0.138001 -418.008242 -418.000344 -417.999400 -418.040680  30.373 -1689.960176 -1700.113271 -1709.596187 -1573.815162
95113    gdb_95114                 OC1CCC2OC12C#C       2.55820    1.569750    1.165200   1.9120   74.46 -0.2506  0.0193  0.2699  1075.6332  0.135122 -421.783539 -421.775285 -421.774341 -421.816214  31.942 -1709.832131 -1719.762461 -1729.245377 -1594.196027
95114    gdb_95115                 OC1CCC2OC12C#N       2.54490    1.586020    1.169000   4.7929   69.02 -0.2772 -0.0027  0.2745  1050.9339  0.124856 -437.887632 -437.879752 -437.878808 -437.920092  29.837 -1626.547254 -1635.823092 -1644.713012 -1517.153610
95115    gdb_95116                 OC1CCN2CC12C#C       2.43855    1.588410    1.189290   2.4597   78.41 -0.2346  0.0371  0.2717  1084.8323  0.147289 -401.889423 -401.880975 -401.880031 -401.922172  32.840 -1764.004355 -1774.701501 -1784.777413 -1641.677123
95116    gdb_95117                 OC1CCN2CC12C#N       2.43315    1.603360    1.197870   5.4460   72.80 -0.2592  0.0166  0.2758  1058.2093  0.137006 -417.996253 -417.988127 -417.987183 -418.028905  30.751 -1682.436970 -1692.446994 -1701.929910 -1566.426244
95117    gdb_95118                 OC1COC2CC12C#C       2.49861    1.543370    1.181350   1.3518   74.71 -0.2319  0.0372  0.2691  1071.2840  0.135223 -421.772858 -421.764605 -421.763660 -421.805483  32.052 -1703.129707 -1713.060664 -1722.542953 -1587.462228
95118    gdb_95119                 OC1COC2CC12C#N       2.48941    1.556450    1.188720   2.4589   69.31 -0.2582  0.0180  0.2762  1045.1913  0.125084 -437.880056 -437.872197 -437.871253 -437.912479  29.823 -1621.793245 -1631.082261 -1639.972181 -1512.376384
95119    gdb_95120                 CC1CCC2CC12C=O       2.38561    1.510110    1.114300   3.0253   82.97 -0.2449 -0.0196  0.2253  1168.2008  0.182999 -387.116142 -387.107483 -387.106538 -387.149205  33.490 -2054.534119 -2067.765147 -2079.619419 -1912.655590
95120    gdb_95121                 CC1CCC2NC12C=O       2.45982    1.539890    1.123520   2.4992   80.01 -0.2470 -0.0318  0.2151  1140.7332  0.171862 -403.160733 -403.152269 -403.151325 -403.193582  32.514 -1933.911202 -1946.375413 -1957.637317 -1798.275759
95121    gdb_95122                 CC1CCC2OC12C=O       2.38253    1.593140    1.183810   2.5554   75.91 -0.2556 -0.0356  0.2200  1102.0391  0.158796 -423.042116 -423.033674 -423.032730 -423.075087  31.993 -1871.748905 -1883.338369 -1894.007277 -1742.927583
95122    gdb_95123                 CC1CCN2CC12C=O       2.31638    1.618750    1.194770   2.9119   79.12 -0.2420 -0.0250  0.2170  1110.4873  0.171406 -403.151209 -403.142735 -403.141791 -403.184105  32.601 -1927.934806 -1940.392742 -1951.654646 -1792.328856
95123    gdb_95124                 CC1COC2CC12C=O       2.46783    1.516230    1.131880   2.8969   76.09 -0.2417 -0.0228  0.2189  1121.8105  0.158869 -423.031008 -423.022575 -423.021630 -423.063925  32.019 -1864.778535 -1876.373647 -1887.041927 -1735.923327
95124    gdb_95125                 CC1OCC2CC12C=O       2.55752    1.499610    1.139950   1.5953   76.29 -0.2506 -0.0288  0.2218  1116.0038  0.158846 -423.037857 -423.029396 -423.028452 -423.070861  31.924 -1869.076345 -1880.653886 -1891.322794 -1740.275730
95125    gdb_95126                 CC1OCC2NC12C=O       2.64578    1.515070    1.150850   1.7087   73.52 -0.2538 -0.0420  0.2118  1091.1597  0.147623 -439.078473 -439.070223 -439.069279 -439.111241  30.937 -1745.959079 -1756.779844 -1766.855756 -1623.387746
95126    gdb_95127                 CC1OCC2OC12C=O       2.45302    1.615450    1.218800   2.1369   69.41 -0.2581 -0.0463  0.2119  1051.0403  0.134504 -458.958747 -458.950506 -458.949562 -458.991681  30.432 -1683.100875 -1693.038735 -1702.521651 -1567.371272
95127    gdb_95128                 OC1CCC2CC12C=O       2.45358    1.521550    1.129730   3.9966   76.03 -0.2452 -0.0191  0.2261  1118.0991  0.159434 -423.039477 -423.031016 -423.030072 -423.072471  32.278 -1870.092909 -1881.670450 -1892.339358 -1741.286019
95128    gdb_95129                 OC1CCC2NC12C=O       2.53087    1.541470    1.137670   2.4004   72.49 -0.2511 -0.0370  0.2141  1092.0428  0.148635 -439.085433 -439.077296 -439.076352 -439.118139  31.047 -1750.326541 -1761.218215 -1771.294127 -1627.716303
95129    gdb_95130                 OC1CCC2OC12C=O       2.40008    1.593980    1.207570   3.5831   68.61 -0.2555 -0.0386  0.2169  1058.1349  0.135310 -458.963385 -458.955216 -458.954272 -458.996274  30.651 -1686.011261 -1695.994302 -1705.477218 -1570.253421
95130    gdb_95131                 OC1CCN2CC12C=O       2.49221    1.555140    1.148420   4.7199   72.36 -0.2396 -0.0312  0.2085  1089.5960  0.147375 -439.068250 -439.059845 -439.058901 -439.101386  31.547 -1739.544054 -1750.267556 -1760.343468 -1617.203645
95131    gdb_95132                 OC1COC2CC12C=O       2.52423    1.518300    1.139880   2.0124   68.86 -0.2503 -0.0290  0.2213  1076.0262  0.135225 -458.953486 -458.945259 -458.944315 -458.986324  30.855 -1679.799550 -1689.746195 -1699.229111 -1564.009707
95132    gdb_95133                 CC1CCC2CC1C2=O       2.11946    1.822520    1.433610   2.9560   81.10 -0.2285 -0.0076  0.2209  1043.7476  0.184663 -387.113350 -387.105302 -387.104358 -387.145615  32.127 -2052.782114 -2066.396550 -2078.251450 -1910.402832
95133    gdb_95134                 CC1CCC2NC1C2=O       2.12705    1.863070    1.460740   3.3539   77.24 -0.2376 -0.0149  0.2228  1016.2065  0.173151 -403.151366 -403.143408 -403.142464 -403.183636  31.462 -1928.033325 -1940.815056 -1952.076960 -1792.034555
95134    gdb_95135                 CC1CCC2OC1C2=O       2.15496    1.878240    1.451380   2.2579   73.82 -0.2465 -0.0207  0.2258  1001.3734  0.160237 -423.033308 -423.025374 -423.024430 -423.065674  30.825 -1866.221806 -1878.130044 -1888.798952 -1737.020841
95135    gdb_95136                 CC1COC2CC1C2=O       2.25832    1.711720    1.423290   2.6686   74.85 -0.2345 -0.0231  0.2114  1023.7229  0.160239 -423.027567 -423.019724 -423.018780 -423.059682  30.844 -1862.619277 -1874.584619 -1885.253527 -1733.260807
95136    gdb_95137                 CC1OCC2CC1C2=O       2.23735    1.859650    1.472350   1.9594   74.76 -0.2377 -0.0147  0.2230   988.8965  0.160420 -423.035013 -423.027219 -423.026274 -423.067115  30.628 -1867.291709 -1879.287799 -1889.956079 -1737.925081
95137    gdb_95138                 CC1OCC2NC1C2=O       2.23945    1.911430    1.500530   2.0775   70.94 -0.2461 -0.0219  0.2242   960.9094  0.148982 -439.072140 -439.064458 -439.063513 -439.104189  29.877 -1741.985064 -1753.162255 -1763.237539 -1618.962552
95138    gdb_95139                 CC1OCC2OC1C2=O       2.33310    1.765160    1.471110   1.6521   68.05 -0.2564 -0.0250  0.2314   973.6571  0.135844 -458.954881 -458.947242 -458.946298 -458.986914  29.391 -1680.674925 -1690.990545 -1700.473461 -1564.379937
95139    gdb_95140                 CN1CCC2CC1C2=O       2.53888    1.565260    1.325330   3.3446   79.12 -0.2072 -0.0112  0.1960  1067.4895  0.172744 -403.141048 -403.133118 -403.132174 -403.173240  31.315 -1921.558687 -1934.357988 -1945.619892 -1785.510971
95140    gdb_95141                 OC1CCC2CC1C2=O       2.23734    1.662600    1.409800   2.4625   74.33 -0.2371 -0.0142  0.2229  1024.7894  0.161174 -423.040881 -423.033117 -423.032173 -423.072980  30.866 -1870.973932 -1882.988847 -1893.657755 -1741.605421
95141    gdb_95142                 OC1CCC2NC1C2=O       2.17618    1.911710    1.491370   4.6923   70.71 -0.2356 -0.0112  0.2244   964.2476  0.149474 -439.074466 -439.066788 -439.065844 -439.106496  30.213 -1743.444650 -1754.624351 -1764.700263 -1620.410216
95142    gdb_95143                 OC1CCC2OC1C2=O       2.22954    1.919010    1.488450   3.5725   67.27 -0.2448 -0.0165  0.2282   947.0129  0.136690 -458.956636 -458.949043 -458.948098 -458.988644  29.504 -1681.776203 -1692.120689 -1701.602978 -1565.465528
95143    gdb_95144                 OC1COC2CC1C2=O       2.18321    1.942440    1.515520   3.0263   67.47 -0.2335 -0.0340  0.1995   940.1192  0.136783 -458.949971 -458.942364 -458.941420 -458.981985  29.549 -1677.593856 -1687.929557 -1697.412473 -1561.286945
95144    gdb_95145                 CC1CCC2CC1C=C2       2.56462    1.660480    1.401000   0.1703   88.60 -0.2308  0.0201  0.2509  1069.9431  0.209828 -351.185138 -351.177482 -351.176538 -351.216599  32.436 -2234.162963 -2249.801115 -2262.842007 -2078.164226
95145    gdb_95146                 CC1CCC2OC1C=C2       2.64720    1.710470    1.433200   1.5191   81.33 -0.2325  0.0109  0.2433  1021.9969  0.185491 -387.108906 -387.101416 -387.100472 -387.140303  31.158 -2049.993464 -2063.958050 -2075.812950 -1907.069504
95146    gdb_95147                 CC1COC2CC1C=C2       2.63267    1.720610    1.455720   1.4333   81.37 -0.2389  0.0049  0.2438  1013.0566  0.185870 -387.102145 -387.094730 -387.093786 -387.133449  30.968 -2045.750876 -2059.762524 -2071.617425 -1902.768558
95147    gdb_95148                 CC1COC2OC1C=C2       2.73539    1.767230    1.488670   2.2419   73.78 -0.2501 -0.0022  0.2479   966.2548  0.161694 -423.030835 -423.023622 -423.022678 -423.062057  29.550 -1864.669976 -1877.030649 -1887.699557 -1734.751141
95148    gdb_95149                 CC1OCC2CC1C=C2       2.65630    1.742120    1.479260   1.0232   82.03 -0.2293  0.0171  0.2464  1006.0765  0.185498 -387.104992 -387.097542 -387.096598 -387.136343  30.986 -2047.537394 -2061.527080 -2073.381980 -1904.584569
95149    gdb_95150                 CC1OCC2OC1C=C2       2.74212    1.791090    1.510170   0.8173   74.77 -0.2279  0.0070  0.2350   960.3013  0.161136 -423.026372 -423.019092 -423.018148 -423.057641  29.722 -1861.869404 -1874.188033 -1884.856941 -1731.980061
95150    gdb_95151                 OC1CCC2CC1C=C2       2.59784    1.694910    1.425570   1.4544   81.38 -0.2326  0.0208  0.2534  1014.8457  0.186341 -387.110616 -387.103200 -387.102256 -387.141897  31.213 -2051.066505 -2065.077526 -2076.932426 -1908.069754
95151    gdb_95152                 OC1CCC2OC1C=C2       2.67914    1.749520    1.459150   2.0480   74.16 -0.2365  0.0110  0.2475   967.2959  0.161966 -423.033351 -423.026080 -423.025136 -423.064598  29.961 -1866.248789 -1878.573066 -1889.241974 -1736.345641
95152    gdb_95153                 OC1COC2CC1C=C2       2.66627    1.757020    1.481260   0.6124   74.28 -0.2409  0.0048  0.2457   959.1995  0.162313 -423.026327 -423.019143 -423.018199 -423.057454  29.776 -1861.841166 -1874.220036 -1884.888944 -1731.862717
95153    gdb_95154                 OC1COC2OC1C=C2       2.76720    1.808250    1.515060   1.6117   66.76 -0.2503 -0.0029  0.2474   912.8280  0.138063 -458.954090 -458.947066 -458.946122 -458.985198  28.407 -1680.178565 -1690.880104 -1700.363020 -1563.303132
95154    gdb_95155                CC12CC(O)CCC1N2       2.53643    1.391320    1.039610   2.4129   81.42 -0.2321  0.0696  0.3017  1224.4683  0.195827 -404.345732 -404.336975 -404.336031 -404.378572  34.963 -2049.657120 -2063.714576 -2076.162472 -1900.645067
95155    gdb_95156                CC12CC(O)CCC1O2       2.58708    1.408730    1.044980   2.4395   77.95 -0.2568  0.0743  0.3311  1203.6169  0.182879 -424.234459 -424.225754 -424.224810 -424.267309  34.359 -1992.103249 -2005.304783 -2017.159683 -1849.835036
95156    gdb_95157                CC12CC1CCC(O)C2       2.48801    1.378670    1.039590   1.4386   85.04 -0.2518  0.0741  0.3259  1247.7201  0.207201 -388.300008 -388.291123 -388.290178 -388.332941  35.768 -2169.569069 -2184.435385 -2197.475650 -2014.238002
95157    gdb_95158                CC12CC1OCC(O)C2       2.62226    1.475400    1.303810   1.8632   77.53 -0.2483  0.0822  0.3306  1093.9346  0.183413 -424.217775 -424.209342 -424.208398 -424.250193  33.892 -1981.633889 -1995.006106 -2006.861006 -1839.094592
95158    gdb_95159                CC12CN1CCC(O)C2       2.57764    1.395690    1.063170   1.1674   81.95 -0.2198  0.0750  0.2948  1211.5529  0.195207 -404.335628 -404.326848 -404.325904 -404.368486  35.045 -2043.316769 -2057.359793 -2069.807689 -1894.316012
95159    gdb_95160                CC1CC2(C)CC2CO1       2.64681    1.391900    1.071430   1.2067   85.75 -0.2424  0.0838  0.3262  1238.3291  0.206571 -388.298319 -388.289405 -388.288460 -388.331382  35.439 -2168.509207 -2183.357325 -2196.397589 -2013.259715
95160    gdb_95161                CC1CC2(C)NC2CO1       2.69802    1.401290    1.068860   2.5655   82.53 -0.2352  0.0725  0.3077  1219.9934  0.195056 -404.341668 -404.332876 -404.331932 -404.374633  34.684 -2047.106923 -2061.142417 -2073.590313 -1898.173309
95161    gdb_95162                CC1CC2(C)OC2CO1       2.74534    1.410370    1.068940   2.4451   78.64 -0.2520  0.0853  0.3373  1201.4412  0.182133 -424.228486 -424.219741 -424.218797 -424.261438  34.069 -1988.355138 -2001.531572 -2013.386472 -1846.150931
95162    gdb_95163                CC1CC2(O)CC2CO1       2.70682    1.398010    1.079990   1.0706   78.48 -0.2405  0.0828  0.3233  1186.7227  0.182878 -424.222392 -424.213761 -424.212817 -424.255209  34.328 -1984.531098 -1997.779068 -2009.633968 -1842.242177
95163    gdb_95164                CC1CCC2CC2(C)C1       2.45868    1.362860    1.030640   0.2013   92.33 -0.2509  0.0805  0.3314  1305.8413  0.230617 -352.375231 -352.366072 -352.365128 -352.408393  36.999 -2353.105412 -2369.577523 -2383.804407 -2184.803105
95164    gdb_95165                CC1CCC2CC2(C)O1       2.41724    1.516430    1.104600   1.2002   85.86 -0.2340  0.0817  0.3157  1216.5836  0.205967 -388.300194 -388.291169 -388.290225 -388.333289  35.887 -2169.685786 -2184.464251 -2197.505143 -2014.456375
95165    gdb_95166                CC1CCC2CC2(O)C1       2.51290    1.366850    1.033350   1.5831   84.85 -0.2388  0.0760  0.3148  1256.4301  0.206727 -388.299510 -388.290583 -388.289639 -388.332524  35.976 -2169.256570 -2184.096530 -2197.137422 -2013.976330
95166    gdb_95167                CC1CCC2OC2(C)C1       2.55516    1.391170    1.035950   1.7612   85.18 -0.2532  0.0828  0.3361  1261.6675  0.206309 -388.310115 -388.301126 -388.300182 -388.343225  35.604 -2175.911303 -2190.712358 -2203.753250 -2020.691304
95167    gdb_95168                CC1COC2CC2(C)C1       2.55475    1.396740    1.062110   1.3460   85.03 -0.2207  0.0790  0.2997  1246.6967  0.206416 -388.289482 -388.280496 -388.279551 -388.322567  35.686 -2162.963910 -2177.766847 -2190.807111 -2007.728223
95168    gdb_95169                CC1COC2CC2(C)O1       2.50131    1.553940    1.134910   0.6025   78.69 -0.2249  0.0833  0.3082  1160.8802  0.181624 -424.212783 -424.203893 -424.202949 -424.245864  34.607 -1978.501364 -1991.586809 -2003.441709 -1836.378106
95169    gdb_95170                CC1COC2CC2(O)C1       2.61093    1.400770    1.064770   1.6657   77.53 -0.2182  0.0733  0.2915  1197.7734  0.182571 -424.212837 -424.204102 -424.203158 -424.245734  34.641 -1978.535249 -1991.717959 -2003.572859 -1836.296529
95170    gdb_95171                CC1OCC2CC2(C)O1       2.59383    1.546870    1.145700   1.5986   78.87 -0.2437  0.0846  0.3283  1152.8193  0.182231 -424.228345 -424.219654 -424.218709 -424.261167  34.120 -1988.266659 -2001.476979 -2013.331251 -1845.980876
95171    gdb_95172                OC1CCC2CC2(O)C1       2.54352    1.383050    1.042240   2.5315   77.65 -0.2414  0.0705  0.3119  1198.3698  0.183298 -424.224038 -424.215395 -424.214451 -424.256796  34.731 -1985.563978 -1998.804418 -2010.659318 -1843.238034
95172    gdb_95173                OC1COC2CC2(O)C1       2.64172    1.417930    1.074390   1.7812   70.37 -0.2223  0.0652  0.2875  1140.4106  0.159111 -460.135904 -460.127471 -460.126526 -460.168515  33.387 -1793.925867 -1805.520351 -1816.188631 -1664.622617
95173    gdb_95174                 CC1CCC2CC2C1=O       2.04948    1.777810    1.279790   3.1574   81.77 -0.2289 -0.0102  0.2187  1097.6940  0.184356 -387.116880 -387.108499 -387.107555 -387.149633  32.947 -2054.997221 -2068.402696 -2080.257596 -1912.924163
95174    gdb_95175                 CC1CCC2CN2C1=O       2.57222    1.674580    1.141390   3.7981   78.90 -0.2385  0.0076  0.2461  1109.6438  0.172623 -403.170031 -403.161796 -403.160852 -403.202663  31.926 -1939.745781 -1952.353691 -1963.615596 -1803.974168
95175    gdb_95176                 CC1CCC2NC2C1=O       2.42610    1.643270    1.135830   3.0985   78.80 -0.2325 -0.0175  0.2150  1123.8701  0.172746 -403.164067 -403.155843 -403.154898 -403.196963  32.107 -1936.003317 -1948.618130 -1959.879407 -1800.397367
95176    gdb_95177                 CC1CCC2OC2C1=O       2.45178    1.658080    1.143340   3.1891   75.16 -0.2440 -0.0316  0.2123  1102.2417  0.159952 -423.046267 -423.038132 -423.037188 -423.079165  31.324 -1874.353695 -1886.135804 -1896.804712 -1745.486565
95177    gdb_95178                 CC1CCN2CC2C1=O       2.12687    1.799050    1.283060   2.7333   78.77 -0.2300 -0.0223  0.2078  1070.4547  0.172184 -403.148965 -403.140670 -403.139725 -403.181828  32.132 -1926.526676 -1939.096936 -1950.358213 -1790.900018
95178    gdb_95179                 CC1COC2CC2C1=O       2.15534    1.837740    1.300890   1.8934   75.35 -0.2372 -0.0194  0.2177  1043.1385  0.159938 -423.035109 -423.026984 -423.026040 -423.067720  31.454 -1867.351950 -1879.140334 -1889.809242 -1738.304724
95179    gdb_95180                 CC1NCC2CC2C1=O       2.07393    1.822540    1.296810   2.8355   78.20 -0.2096 -0.0140  0.1956  1067.8888  0.173071 -403.154361 -403.146086 -403.145142 -403.187057  32.382 -1929.912715 -1942.495525 -1953.757429 -1794.181263
95180    gdb_95181                 CC1NCC2CN2C1=O       2.59770    1.744830    1.168090   4.1319   76.09 -0.2281  0.0045  0.2325  1072.7142  0.161072 -419.206917 -419.198836 -419.197892 -419.239396  31.287 -1814.287906 -1826.103273 -1836.772181 -1684.797659
95181    gdb_95182                 CC1NCC2NC2C1=O       2.45112    1.691950    1.165270   3.2906   76.20 -0.2173 -0.0203  0.1970  1089.6644  0.160955 -419.198212 -419.190073 -419.189129 -419.230987  31.591 -1808.825440 -1820.604412 -1831.273320 -1679.520936
95182    gdb_95183                 CC1NCC2OC2C1=O       2.47471    1.709170    1.172820   3.5647   72.43 -0.2283 -0.0338  0.1945  1068.0549  0.148179 -439.080379 -439.072340 -439.071396 -439.113109  30.793 -1747.155111 -1758.108281 -1768.184193 -1624.559933
95183    gdb_95184                 CC1OCC2CC2C1=O       2.41504    1.719920    1.211050   2.6675   75.82 -0.2300 -0.0164  0.2136  1071.8406  0.160048 -423.043854 -423.035792 -423.034848 -423.076475  31.375 -1872.839516 -1884.667433 -1895.336341 -1743.798565
95184    gdb_95185                 CC1OCC2CN2C1=O       2.61678    1.777950    1.184290   3.4512   72.66 -0.2376 -0.0062  0.2314  1048.1452  0.148312 -439.085986 -439.077995 -439.077051 -439.118497  30.457 -1750.673554 -1761.656844 -1771.732756 -1627.940951
95185    gdb_95186                 CC1OCC2NC2C1=O       2.42978    1.742000    1.209990   3.0987   72.47 -0.2320 -0.0265  0.2055  1054.3227  0.148307 -439.079092 -439.071073 -439.070129 -439.111894  30.669 -1746.347507 -1757.313227 -1767.389139 -1623.797509
95186    gdb_95187                 CC1OCC2OC2C1=O       2.45620    1.759140    1.213970   2.7681   68.77 -0.2430 -0.0405  0.2024  1034.4146  0.135477 -458.960394 -458.952462 -458.951517 -458.993167  29.897 -1684.134382 -1694.266142 -1703.748431 -1568.303751
95187    gdb_95188                 CN1CCC2CC2C1=O       2.51554    1.686650    1.114970   3.7031   79.79 -0.2300  0.0258  0.2558  1122.8841  0.173239 -403.181214 -403.172845 -403.171901 -403.214317  31.856 -1946.763214 -1959.287038 -1970.548942 -1811.287158
95188    gdb_95189                 CN1CCC2CN2C1=O       2.61062    1.767270    1.149190   4.4427   76.96 -0.2321  0.0445  0.2766  1078.1449  0.161550 -419.226514 -419.218339 -419.217395 -419.259302  30.853 -1826.585200 -1838.341581 -1849.010489 -1697.288853
95189    gdb_95190                 CN1CCC2NC2C1=O       2.54516    1.701790    1.119810   3.9665   76.40 -0.2298  0.0172  0.2471  1101.1685  0.161866 -419.220439 -419.212209 -419.211265 -419.253392  31.054 -1822.773083 -1834.494951 -1845.163859 -1693.580275
95190    gdb_95191                 CN1CCC2OC2C1=O       2.56508    1.714460    1.128990   4.4722   72.52 -0.2391  0.0034  0.2424  1079.3938  0.149025 -439.102073 -439.093900 -439.092956 -439.135056  30.330 -1760.768291 -1771.637375 -1781.713287 -1638.331873
95191    gdb_95192                 CN1CCN2CC2C1=O       2.62671    1.691890    1.126700   3.2531   76.59 -0.2300  0.0190  0.2490  1093.9534  0.161278 -419.214236 -419.205995 -419.205050 -419.247227  30.992 -1818.880645 -1830.595610 -1841.263891 -1689.711682
95192    gdb_95193                 OC1CCC2CC2C1=O       2.54189    1.662660    1.146970   3.0310   74.52 -0.2485 -0.0313  0.2172  1083.0062  0.160476 -423.040260 -423.032301 -423.031357 -423.073120  31.259 -1870.584249 -1882.476799 -1893.145707 -1741.693273
95193    gdb_95194                 OC1CCC2CN2C1=O       2.63609    1.706000    1.160410   3.9731   71.75 -0.2569 -0.0072  0.2497  1050.9221  0.149575 -439.098171 -439.090513 -439.089569 -439.130165  30.126 -1758.319751 -1769.512002 -1779.587914 -1635.262726
95194    gdb_95195                 OC1CCC2NC2C1=O       2.13763    1.819800    1.442550   4.4923   71.42 -0.2301 -0.0263  0.2038   991.1044  0.150000 -439.086889 -439.079244 -439.078300 -439.118888  30.158 -1751.240195 -1762.440603 -1772.516515 -1628.186307
95195    gdb_95196                 OC1CCC2OC2C1=O       2.14435    1.864160    1.387770   2.1000   68.16 -0.2412 -0.0413  0.1999   986.1065  0.136316 -458.963326 -458.955343 -458.954399 -458.995905  30.203 -1685.974238 -1696.073996 -1705.556912 -1570.021870
95196    gdb_95197                 OC1CCN2CC2C1=O       2.16066    1.861280    1.378650   1.7789   72.32 -0.2316 -0.0303  0.2014   998.6285  0.148990 -439.075086 -439.067187 -439.066243 -439.107381  30.690 -1743.833706 -1754.874727 -1764.950639 -1620.965561
95197    gdb_95198                 OC1CNC2CC2C1=O       2.13741    1.894670    1.372500   4.8194   71.71 -0.2250 -0.0184  0.2066   996.7189  0.149714 -439.079670 -439.071955 -439.071011 -439.111770  30.595 -1746.710207 -1757.866690 -1767.942602 -1623.719698
95198    gdb_95199                 OC1COC2CC2C1=O       2.18204    1.900450    1.392680   3.2372   68.25 -0.2351 -0.0254  0.2097   972.9756  0.136839 -458.956906 -458.949271 -458.948327 -458.988938  29.834 -1681.945631 -1692.263761 -1701.746677 -1565.650015
95199    gdb_95200                CC1C(O)CCC2CN12       2.14111    1.843040    1.318580   2.3512   81.25 -0.2127  0.0605  0.2732  1080.2666  0.195895 -404.332286 -404.323677 -404.322733 -404.364805  34.471 -2041.219634 -2055.369961 -2067.817858 -1892.006151
95200    gdb_95201                  CC1C2CC2CCC1O       2.12200    1.761580    1.285190   1.4857   84.37 -0.2541  0.0636  0.3176  1118.0842  0.207770 -388.296906 -388.288143 -388.287199 -388.329570  35.309 -2167.622536 -2182.565408 -2195.606300 -2012.122669
95201    gdb_95202                  CC1C2CC2OCC1O       2.17667    1.839650    1.320540   1.8172   77.22 -0.2507  0.0767  0.3275  1059.0147  0.183938 -424.215078 -424.206741 -424.205797 -424.247475  33.440 -1979.941497 -1993.373955 -2005.228855 -1837.389023
95202    gdb_95203                  CC1C2CN2CCC1O       2.16874    1.788900    1.309560   2.1167   81.17 -0.2113  0.0594  0.2707  1086.3952  0.195993 -404.330219 -404.321596 -404.320652 -404.362794  34.395 -2039.922572 -2054.064115 -2066.512011 -1890.744230
95203    gdb_95204                  CC1C2OC2CCC1O       2.26011    1.760690    1.338730   2.7934   77.01 -0.2537  0.0739  0.3276  1061.5376  0.184270 -424.231562 -424.223284 -424.222339 -424.263898  33.097 -1990.285356 -2003.754836 -2015.609109 -1847.694603
95204    gdb_95205                  CC1CCC2CC2C1C       2.32108    1.558510    1.107110   0.2290   91.20 -0.2582  0.0763  0.3345  1228.9428  0.231403 -352.367388 -352.358461 -352.357517 -352.400275  36.490 -2348.183859 -2364.801552 -2379.028436 -2179.708987
95205    gdb_95206                  CC1CCC2CC2C1O       2.42688    1.579530    1.142180   1.3804   84.51 -0.2507  0.0664  0.3171  1169.8425  0.207827 -388.296260 -388.287575 -388.286631 -388.329013  35.194 -2167.217166 -2182.208983 -2195.249875 -2011.773146
95206    gdb_95207                  CC1CCC2NC2C1O       2.46214    1.612750    1.163560   2.7942   80.86 -0.2469  0.0634  0.3102  1136.4993  0.196936 -404.346259 -404.337880 -404.336935 -404.378827  33.865 -2049.987817 -2064.282472 -2076.729740 -1900.805082
95207    gdb_95208                  CC1CCC2OC2C1C       2.36966    1.610440    1.133580   1.7253   84.33 -0.2563  0.0788  0.3351  1174.8001  0.207302 -388.299640 -388.290907 -388.289963 -388.332462  34.879 -2169.338146 -2184.299843 -2197.340735 -2013.937425
95208    gdb_95209                  CC1CCC2OC2C1O       2.47570    1.630820    1.170090   2.4354   77.09 -0.2564  0.0734  0.3298  1115.4761  0.183987 -424.229130 -424.220757 -424.219813 -424.261751  33.323 -1988.759254 -2002.169121 -2014.024021 -1846.347341
95209    gdb_95210                  CC1CCN2CC2C1O       2.52520    1.582800    1.163640   2.1541   81.33 -0.2184  0.0619  0.2803  1137.7105  0.195900 -404.329321 -404.320744 -404.319800 -404.361991  34.383 -2039.359069 -2053.529478 -2065.977374 -1890.240341
95210    gdb_95211                  CC1COC2CC2C1C       2.08347    1.785320    1.263640   1.4126   84.40 -0.2396  0.0759  0.3155  1126.3526  0.207046 -388.284211 -388.275420 -388.274476 -388.317020  35.115 -2159.656310 -2174.581611 -2187.622503 -2004.247431
95211    gdb_95212                  CC1COC2CC2C1O       2.48750    1.636020    1.172670   1.9828   77.24 -0.2227  0.0617  0.2844  1112.4663  0.183570 -424.210370 -424.201878 -424.200934 -424.243031  33.858 -1976.987185 -1990.322379 -2002.177279 -1834.600373
95212    gdb_95213                  CC1OCC2CC2C1C       2.38989    1.655540    1.158990   1.2339   84.74 -0.2430  0.0778  0.3209  1159.5801  0.207394 -388.291422 -388.282736 -388.281792 -388.324282  34.880 -2164.181277 -2179.172467 -2192.213359 -2008.804401
95213    gdb_95214                  CC1OCC2CC2C1O       2.43096    1.695440    1.177340   1.8913   77.66 -0.2399  0.0739  0.3138  1107.7284  0.183706 -424.219807 -424.211256 -424.210312 -424.252606  33.764 -1982.908987 -1996.207158 -2008.062058 -1840.608771
95214    gdb_95215                  CC1OCC2CN2C1C       2.42442    1.720650    1.189160   0.4709   81.61 -0.2147  0.0824  0.2971  1120.5641  0.195373 -404.325254 -404.316691 -404.315746 -404.358092  34.072 -2036.806990 -2050.986184 -2063.433452 -1887.793683
95215    gdb_95216                  CC1OCC2NC2C1C       2.44028    1.666430    1.176060   2.4612   81.64 -0.2398  0.0687  0.3085  1132.5913  0.195939 -404.334244 -404.325683 -404.324739 -404.366942  34.063 -2042.448296 -2056.628745 -2069.076641 -1893.347138
95216    gdb_95217                  CC1OCC2NC2C1O       2.53243    1.704050    1.211440   3.3828   74.46 -0.2381  0.0614  0.2995  1073.6461  0.172718 -440.265584 -440.257443 -440.256499 -440.297907  32.391 -1863.030295 -1875.696565 -1886.958469 -1726.808759
95217    gdb_95218                  CC1OCC2OC2C1C       2.46514    1.683020    1.188680   2.2772   77.85 -0.2530  0.0793  0.3323  1108.4380  0.183068 -424.219396 -424.210899 -424.209955 -424.252082  33.338 -1982.651081 -1995.983137 -2007.838037 -1840.279957
95218    gdb_95219                  CC1OCC2OC2C1O       2.55687    1.717030    1.220630   2.8226   70.69 -0.2488  0.0707  0.3195  1052.4701  0.159753 -460.147870 -460.139746 -460.138802 -460.180244  31.796 -1801.434639 -1813.223024 -1823.891932 -1671.982670
95219    gdb_95220                  OC1CCC2CC2C1O       2.51041    1.600030    1.167920   2.3467   77.13 -0.2480  0.0639  0.3120  1108.0002  0.184707 -424.225488 -424.217200 -424.216255 -424.257847  33.608 -1986.473866 -1999.937071 -2011.791344 -1843.897546
95220    gdb_95221                  OC1CCC2NC2C1O       2.50707    1.647910    1.182140   3.7834   73.37 -0.2444  0.0580  0.3025  1077.5752  0.174222 -440.275130 -440.267336 -440.266392 -440.307109  31.956 -1869.020496 -1881.904511 -1893.166415 -1732.583097
95221    gdb_95222                  OC1CCC2OC2C1O       2.32183    1.782700    1.363830   3.1007   69.61 -0.2567  0.0701  0.3268  1007.1284  0.161352 -460.158646 -460.150884 -460.149940 -460.190536  31.259 -1808.196676 -1820.212219 -1830.881127 -1678.440993
95222    gdb_95223                  OC1CCN2CC2C1O       2.61616    1.602830    1.189460   2.4151   74.02 -0.2235  0.0601  0.2836  1076.2563  0.172781 -440.258046 -440.249876 -440.248931 -440.290310  32.788 -1858.300133 -1870.948204 -1882.209480 -1722.041573
95223    gdb_95224                  OC1COC2CC2C1O       2.22475    1.881800    1.347620   1.9397   69.82 -0.2544  0.0740  0.3284  1002.7375  0.160913 -460.142885 -460.135048 -460.134103 -460.174863  31.698 -1798.306507 -1810.274986 -1820.943267 -1668.606044
95224    gdb_95225                 CC1CCC2CC2C=C1       3.06395    1.297880    1.028990   0.3172   91.13 -0.2319  0.0196  0.2515  1256.2515  0.208025 -351.158667 -351.150239 -351.149295 -351.191113  34.379 -2217.552173 -2232.705887 -2245.746779 -2062.171532
95225    gdb_95226                 CC1CCC2NC2C=C1       3.09511    1.307690    1.032410   1.5683   87.36 -0.2354  0.0147  0.2501  1230.4255  0.196728 -367.199784 -367.191488 -367.190544 -367.232166  33.544 -2094.749289 -2109.096655 -2121.544551 -1945.705861
95226    gdb_95227                 CC1CCC2OC2C=C1       3.11406    1.313310    1.035130   2.1009   83.00 -0.2497  0.0055  0.2552  1208.4487  0.183938 -387.082596 -387.074377 -387.073433 -387.114976  32.822 -2033.483703 -2046.990834 -2058.845734 -1891.176584
95227    gdb_95228                 CC1COC2CC2C=C1       3.19930    1.362610    1.069680   1.2154   84.55 -0.2345  0.0164  0.2509  1188.3893  0.183755 -387.076454 -387.068251 -387.067307 -387.108744  32.882 -2029.629542 -2043.146714 -2055.001614 -1887.265948
95228    gdb_95229                 CC1OCC2CC2C=C1       2.83880    1.448910    1.132840   0.9678   85.49 -0.2270  0.0191  0.2461  1159.6650  0.184130 -387.083107 -387.074897 -387.073953 -387.115800  32.695 -2033.804360 -2047.317138 -2059.172039 -1891.693651
95229    gdb_95230                 CC1OCC2NC2C=C1       3.25748    1.367170    1.074920   1.9398   80.41 -0.2398  0.0000  0.2398  1160.1742  0.172683 -403.117231 -403.109190 -403.108246 -403.149435  32.038 -1906.613305 -1919.342953 -1930.604857 -1770.573119
95230    gdb_95231                 CC1OCC2OC2C=C1       3.27628    1.373180    1.078330   1.6518   76.19 -0.2483 -0.0100  0.2383  1138.5765  0.159820 -422.998788 -422.990813 -422.989869 -423.031002  31.332 -1844.560195 -1856.442706 -1867.111614 -1715.263849
95231    gdb_95232                 OC1CCC2CC2C=C1       3.11430    1.308140    1.033560   1.3408   83.57 -0.2362  0.0124  0.2486  1198.9477  0.184534 -387.082681 -387.074537 -387.073593 -387.114886  33.151 -2033.537041 -2047.091235 -2058.946135 -1891.120108
95232    gdb_95233                 OC1CCC2NC2C=C1       3.14836    1.317480    1.036870   2.2053   79.85 -0.2381  0.0076  0.2458  1173.4349  0.173211 -403.123621 -403.115608 -403.114664 -403.155765  32.323 -1910.623088 -1923.370306 -1934.632210 -1774.545251
95233    gdb_95234                 OC1CCC2OC2C=C1       3.16835    1.322760    1.039400   1.8849   75.56 -0.2531 -0.0016  0.2515  1151.7893  0.160397 -423.006178 -422.998237 -422.997293 -423.038327  31.602 -1849.197487 -1861.101333 -1871.770241 -1719.860352
95234    gdb_95235                 OC1CCN2CC2C=C1       3.24814    1.333740    1.058860   1.6391   80.30 -0.2247  0.0052  0.2298  1159.8440  0.172665 -403.116240 -403.108266 -403.107322 -403.148318  32.196 -1905.991444 -1918.763135 -1930.025039 -1769.872192
95235    gdb_95236                 OC1COC2CC2C=C1       2.38289    1.706530    1.449300   1.3725   76.65 -0.2178  0.0003  0.2181  1000.8683  0.160938 -422.993191 -422.985359 -422.984415 -423.025118  31.435 -1841.048028 -1853.020272 -1863.689180 -1711.571586
95236    gdb_95237                  CC1CCC2CC2CC1       2.57946    1.323430    1.024990   0.1800   91.96 -0.2581  0.0782  0.3363  1299.6710  0.232102 -352.366711 -352.357978 -352.357034 -352.399560  35.704 -2347.759035 -2364.498465 -2378.725349 -2179.260318
95237    gdb_95238                  CC1CCC2CC2CO1       2.69120    1.407290    1.083940   1.1329   85.58 -0.2452  0.0796  0.3248  1218.1422  0.207836 -388.291294 -388.282784 -388.281840 -388.324023  34.247 -2164.100956 -2179.202588 -2192.243480 -2008.641876
95238    gdb_95239                  CC1CCC2CC2OC1       2.60611    1.456780    1.170890   1.2374   84.99 -0.2343  0.0796  0.3139  1173.0782  0.207809 -388.286778 -388.278312 -388.277367 -388.319343  34.210 -2161.267125 -2176.396367 -2189.436632 -2005.705134
95239    gdb_95240                  CC1CCC2NC2CO1       2.72711    1.424410    1.079180   2.1971   82.50 -0.2411  0.0692  0.3102  1199.4806  0.196317 -404.333039 -404.324618 -404.323674 -404.365779  33.444 -2041.692148 -2055.960447 -2068.408343 -1892.617345
95240    gdb_95241                  CC1CCC2OC2CC1       2.63555    1.368160    1.046240   1.6984   84.84 -0.2566  0.0779  0.3344  1243.8617  0.207835 -388.297358 -388.288753 -388.287809 -388.330305  34.176 -2167.906171 -2182.948189 -2195.989081 -2012.583888
95241    gdb_95242                  CC1CCC2OC2CO1       2.75824    1.434820    1.080340   2.4638   78.67 -0.2492  0.0785  0.3276  1179.2350  0.183456 -424.216927 -424.208544 -424.207600 -424.249760  32.724 -1981.101761 -1994.505354 -2006.360254 -1838.822881
95242    gdb_95243                  CC1CCN2CC2CO1       2.79900    1.415890    1.110040   1.0117   82.47 -0.2168  0.0822  0.2990  1181.4410  0.195762 -404.325080 -404.316687 -404.315743 -404.357688  33.477 -2036.697804 -2050.983674 -2063.431570 -1887.540169
95243    gdb_95244                  CC1COC2CC2CO1       2.77194    1.474280    1.135400   0.3238   78.47 -0.2286  0.0828  0.3114  1147.8601  0.183625 -424.205940 -424.197663 -424.196719 -424.238523  32.879 -1974.207320 -1987.677428 -1999.532328 -1831.771562
95244    gdb_95245                  CC1COC2CC2OC1       2.63439    1.565190    1.250900   1.7461   78.47 -0.2377  0.0772  0.3149  1095.3121  0.183517 -424.204061 -424.195858 -424.194913 -424.236390  32.675 -1973.028231 -1986.544774 -1998.399047 -1830.433085
95245    gdb_95246                  CC1OCC2CC2CO1       2.80145    1.493400    1.147290   1.7667   78.75 -0.2510  0.0807  0.3317  1140.0371  0.183885 -424.221686 -424.213482 -424.212538 -424.254148  32.583 -1984.088077 -1997.603993 -2009.458893 -1841.576390
95246    gdb_95247                  CC1OCC2NC2CO1       2.84226    1.502290    1.127140   3.1243   75.80 -0.2456  0.0672  0.3127  1130.2788  0.172241 -440.259061 -440.250910 -440.249966 -440.291639  31.815 -1858.937054 -1871.597048 -1882.858952 -1722.875533
95247    gdb_95248                  CC1OCC2OC2CO1       2.87388    1.513150    1.126720   3.1214   72.02 -0.2601  0.0795  0.3396  1111.0847  0.159417 -460.142366 -460.134273 -460.133329 -460.174964  31.063 -1797.980830 -1809.788667 -1820.457575 -1668.669423
95248    gdb_95249                  OC1CCC2CC2CC1       2.57087    1.414110    1.128670   1.3658   84.79 -0.2518  0.0692  0.3210  1188.0969  0.208668 -388.295404 -388.287014 -388.286069 -388.327786  34.399 -2166.680018 -2181.856951 -2194.897215 -2011.003193
95249    gdb_95250                  OC1CCC2CC2OC1       2.61210    1.520350    1.211490   2.1136   77.75 -0.2453  0.0758  0.3211  1105.3692  0.184791 -424.215327 -424.207329 -424.206385 -424.247457  32.586 -1980.097747 -1993.742930 -2005.597830 -1837.377727
95250    gdb_95251                  OC1CCC2CN2CC1       2.67839    1.436630    1.151580   0.9802   81.82 -0.2182  0.0676  0.2858  1151.2557  0.196733 -404.331219 -404.322983 -404.322039 -404.363459  33.503 -2040.550081 -2054.934470 -2067.382366 -1891.161524
95251    gdb_95252                  OC1CCC2OC2CC1       2.59798    1.443400    1.145110   2.8823   77.16 -0.2538  0.0617  0.3155  1137.0909  0.184492 -424.221114 -424.212924 -424.211980 -424.253444  32.875 -1983.729141 -1997.253843 -2009.108743 -1841.134624
95252    gdb_95253                  OC1COC2CC2OC1       2.71207    1.598750    1.269010   2.5987   71.33 -0.2464  0.0716  0.3180  1040.2760  0.160211 -460.131652 -460.123794 -460.122850 -460.163668  31.293 -1791.257698 -1803.213000 -1813.881908 -1661.581081
95253    gdb_95254                CC1CCC2CC3C2C13       2.53716    1.692560    1.322910   0.2392   87.90 -0.2426  0.0828  0.3253  1089.2508  0.209475 -351.147351 -351.139677 -351.138732 -351.179032  32.261 -2210.451281 -2226.078137 -2239.118402 -2054.590595
95254    gdb_95255                CC1CCC2OC3C2C13       2.65620    1.732870    1.357720   1.5741   80.65 -0.2240  0.0796  0.3036  1037.4351  0.185144 -387.068071 -387.060629 -387.059685 -387.099575  30.848 -2024.369134 -2038.363840 -2050.218740 -1881.512318
95255    gdb_95256                CC1COC2CC3C2C13       2.59803    1.760720    1.375400   1.3380   80.53 -0.2377  0.0812  0.3189  1030.5554  0.185464 -387.066277 -387.058825 -387.057881 -387.097854  30.795 -2023.243383 -2037.231814 -2049.086714 -1880.432375
95256    gdb_95257                CC1COC2CC3C2N13       2.61490    1.856370    1.432470   0.9482   77.41 -0.2179  0.0817  0.2996   987.9594  0.173404 -403.102423 -403.095114 -403.094169 -403.133859  30.034 -1897.321152 -1910.510136 -1921.771413 -1760.799039
95257    gdb_95258                CC1COC2CN3C2C13       2.58142    1.841000    1.407720   0.9616   76.61 -0.2344  0.0758  0.3102   996.2231  0.173739 -403.101719 -403.094356 -403.093412 -403.133287  29.979 -1896.879386 -1910.034485 -1921.296389 -1760.440104
95258    gdb_95259                CC1OCC2CC3C1N23       2.73108    1.786650    1.420430   0.7085   77.61 -0.2296  0.0846  0.3142   995.1923  0.173511 -403.112721 -403.105354 -403.104410 -403.144194  29.985 -1903.783240 -1916.935829 -1928.197733 -1767.284345
95259    gdb_95260                CC1OCC2CC3C2C13       2.66927    1.767390    1.402220   1.3328   81.37 -0.2327  0.0862  0.3189  1020.1986  0.185139 -387.070750 -387.063297 -387.062353 -387.102247  30.816 -2026.050231 -2040.038034 -2051.892934 -1883.189022
95260    gdb_95261                CC1OCC2CN3C2C13       2.67011    1.835960    1.430730   1.5511   77.48 -0.2296  0.0819  0.3115   987.8431  0.173377 -403.106636 -403.099263 -403.098319 -403.138143  30.022 -1899.964848 -1913.113671 -1924.375575 -1763.487288
95261    gdb_95262                CC1OCC2OC3C2C13       2.77611    1.796060    1.421400   2.4209   74.23 -0.2275  0.0774  0.3048   978.0468  0.160635 -422.984467 -422.977187 -422.976243 -423.015970  29.433 -1835.573639 -1847.892268 -1858.561176 -1705.831133
95262    gdb_95263                OC1CCC2CC3C1N23       2.63695    1.739990    1.356080   2.1477   77.32 -0.2253  0.0682  0.2934  1011.3430  0.174182 -403.112531 -403.105134 -403.104190 -403.144089  30.326 -1903.664013 -1916.797777 -1928.059681 -1767.218456
95263    gdb_95264                OC1CCC2CC3C2C13       2.58096    1.714650    1.334400   1.4058   80.94 -0.2467  0.0769  0.3236  1038.4344  0.185917 -387.071434 -387.063988 -387.063044 -387.102960  31.071 -2026.479447 -2040.471643 -2052.326543 -1883.636436
95264    gdb_95265                OC1CCC2CN3C2C13       2.56774    1.791060    1.364600   3.1490   77.14 -0.2249  0.0678  0.2927  1005.4161  0.174198 -403.106377 -403.099024 -403.098080 -403.137914  30.246 -1899.802323 -1912.963697 -1924.225601 -1763.343588
95265    gdb_95266                OC1CCC2OC3C2C13       2.69450    1.746310    1.367790   1.6373   73.17 -0.2321  0.0722  0.3044   987.2833  0.161729 -422.993714 -422.986533 -422.985588 -423.025047  29.626 -1841.376215 -1853.756967 -1864.425248 -1711.527032
95266    gdb_95267                OC1COC2CC3C2C13       2.63744    1.787570    1.389540   0.5283   73.64 -0.2392  0.0689  0.3081   980.2686  0.161911 -422.989117 -422.981892 -422.980948 -423.020564  29.607 -1838.491556 -1850.844698 -1861.513606 -1708.713910
95267    gdb_95268                OC1COC2CN3C2C13       2.61110    1.879750    1.426920   1.9400   69.86 -0.2372  0.0585  0.2957   945.6251  0.150114 -439.023449 -439.016297 -439.015352 -439.054976  28.785 -1711.431024 -1722.940794 -1733.016078 -1588.080952
95268    gdb_95269                 CC1CCC2CC=CC12       2.46060    1.670400    1.193060   0.1830   89.52 -0.2329  0.0299  0.2628  1139.8326  0.209060 -351.191941 -351.183839 -351.182894 -351.224705  32.790 -2238.431907 -2253.790190 -2266.830454 -2083.250814
95269    gdb_95270                 CC1CCC2OC=NC12       2.61625    1.757090    1.262250   1.6186   77.76 -0.2454  0.0235  0.2689  1046.4831  0.174094 -403.190526 -403.182892 -403.181948 -403.222659  30.117 -1952.606578 -1965.591621 -1976.853525 -1816.521838
95270    gdb_95271                 CC1COC2CC=CC12       2.64152    1.668260    1.218460   1.4139   82.66 -0.2367  0.0219  0.2587  1090.6178  0.184991 -387.115467 -387.107538 -387.106594 -387.148090  31.326 -2054.110551 -2067.799660 -2079.654560 -1911.955917
95271    gdb_95272                 CC1COC2OC=NC12       2.72198    1.805990    1.294520   1.0556   70.44 -0.2584  0.0157  0.2741   994.7527  0.150412 -439.118022 -439.110659 -439.109715 -439.149951  28.433 -1770.776432 -1782.153798 -1792.229710 -1647.678619
95272    gdb_95273                 CC1OCC2CC=CC12       2.73396    1.635970    1.215830   1.5027   82.27 -0.2412  0.0220  0.2632  1086.2858  0.185306 -387.113141 -387.105335 -387.104391 -387.145634  31.146 -2052.650965 -2066.417257 -2078.272157 -1910.414755
95273    gdb_95274                 CC1OCC2OC=NC12       2.72265    1.824310    1.314280   1.7820   71.28 -0.2546  0.0175  0.2721   987.8137  0.150125 -439.112371 -439.105038 -439.104094 -439.144200  28.421 -1767.230379 -1778.626570 -1788.702482 -1644.069815
95274    gdb_95275                 OC1CCC2CC=CC12       2.54979    1.681330    1.211860   1.3996   82.18 -0.2314  0.0333  0.2647  1085.1122  0.185398 -387.116442 -387.108508 -387.107563 -387.149223  31.662 -2054.722372 -2068.408343 -2080.262616 -1912.666885
95275    gdb_95276                 OC1CCC2OC=NC12       2.69312    1.763460    1.273410   2.9120   70.63 -0.2455  0.0241  0.2696   997.6352  0.150425 -439.109285 -439.101885 -439.100941 -439.141258  28.924 -1765.293886 -1776.648034 -1786.723946 -1642.223683
95276    gdb_95277                 OC1COC2CC=CC12       2.68347    1.710790    1.245430   0.9713   75.41 -0.2361  0.0248  0.2609  1031.9387  0.161388 -423.037929 -423.030231 -423.029287 -423.070282  30.161 -1869.121525 -1881.177856 -1891.846764 -1739.912402
95277    gdb_95278                 OC1COC2OC=NC12       2.73563    1.882790    1.336290   1.1692   63.11 -0.2595 -0.0010  0.2585   930.7899  0.127262 -475.043308 -475.036460 -475.035516 -475.074709  26.766 -1587.559492 -1597.482292 -1606.372212 -1477.245292
95278    gdb_95279                  CC12CCC1CCC2O       2.01755    1.761210    1.344510   1.4854   83.81 -0.2497  0.0675  0.3172  1108.9352  0.206872 -388.301217 -388.292367 -388.291422 -388.334167  35.429 -2170.327728 -2185.216006 -2198.256271 -2015.007328
95279    gdb_95280                  CC12CCC1OCC2O       2.02581    1.826840    1.405150   1.1434   77.02 -0.2406  0.0619  0.3025  1055.1164  0.182858 -424.221133 -424.212427 -424.211483 -424.254233  33.927 -1983.741064 -1996.941971 -2008.796871 -1841.629728
95280    gdb_95281                  CC12COC1CCC2O       2.04444    1.825130    1.396870   2.3936   77.11 -0.2411  0.0672  0.3083  1054.7501  0.183204 -424.226188 -424.217603 -424.216659 -424.258890  33.666 -1986.913122 -2000.189958 -2012.044858 -1844.552038
95281    gdb_95282                  CC12OCC1CCC2O       2.02370    1.907160    1.428040   2.5727   76.76 -0.2439  0.0680  0.3119  1041.3838  0.183745 -424.233016 -424.224718 -424.223773 -424.265384  33.218 -1991.197754 -2004.654684 -2016.508957 -1848.627081
95282    gdb_95283                  CC12OCC1OCC2O       2.10833    1.926860    1.415260   1.8117   70.20 -0.2430  0.0511  0.2940  1004.8509  0.158948 -460.144096 -460.135639 -460.134695 -460.176816  32.329 -1799.066420 -1810.645844 -1821.314752 -1669.831569
95283    gdb_95284                  CC1CCC2CCC12C       2.00447    1.726830    1.319720   0.1343   91.18 -0.2697  0.0775  0.3472  1161.8785  0.230412 -352.375795 -352.366714 -352.365770 -352.408932  36.595 -2353.459327 -2369.980384 -2384.207268 -2185.141333
95284    gdb_95285                  CC1CCC2CCC12O       2.01742    1.748280    1.350030   1.2587   84.01 -0.2472  0.0699  0.3171  1114.7477  0.206508 -388.303118 -388.294152 -388.293208 -388.336474  35.639 -2171.520622 -2186.336110 -2199.377002 -2016.454991
95285    gdb_95286                  CC1CCC2COC12C       2.03051    1.846180    1.373610   1.6142   84.22 -0.2400  0.0760  0.3159  1100.2074  0.206582 -388.306136 -388.297299 -388.296354 -388.339000  34.995 -2173.414445 -2188.310881 -2201.351145 -2018.040079
95286    gdb_95287                  CC1CCC2OCC12C       2.03855    1.766750    1.350730   1.8208   84.12 -0.2409  0.0757  0.3166  1112.6319  0.206621 -388.301381 -388.292539 -388.291595 -388.334311  34.905 -2170.430639 -2185.323938 -2198.364830 -2015.097689
95287    gdb_95288                  CC1CCC2OCC12O       2.08018    1.792970    1.371670   0.5866   77.17 -0.2490  0.0667  0.3157  1064.6846  0.183061 -424.228342 -424.219841 -424.218897 -424.260925  33.679 -1988.264777 -2001.594323 -2013.449223 -1845.829019
95288    gdb_95289                  CC1COC2CCC12C       2.04635    1.767080    1.350230   1.5051   84.04 -0.2380  0.0750  0.3131  1112.6339  0.206460 -388.297864 -388.288933 -388.287989 -388.331105  35.094 -2168.223690 -2183.061140 -2196.102032 -2013.085895
95289    gdb_95290                  CC1COC2CCC12O       2.03577    1.791180    1.390220   2.4917   76.78 -0.2394  0.0613  0.3007  1065.9870  0.182653 -424.223210 -424.214467 -424.213523 -424.256409  34.079 -1985.044400 -1998.222089 -2010.076989 -1842.995188
95290    gdb_95291                  CC1COC2COC12C       2.06010    1.891630    1.409570   0.9165   77.06 -0.2448  0.0715  0.3163  1051.5398  0.182788 -424.226488 -424.217897 -424.216953 -424.259228  33.399 -1987.101375 -2000.374445 -2012.229345 -1844.764136
95291    gdb_95292                  CC1OCC2CCC12C       2.07427    1.774600    1.358540   1.3516   84.50 -0.2454  0.0789  0.3243  1108.3783  0.206533 -388.299960 -388.291068 -388.290123 -388.333146  34.972 -2169.538949 -2184.400872 -2197.441137 -2014.366641
95292    gdb_95293                  CC1OCC2CCC12O       2.01810    1.810150    1.433880   1.1492   77.37 -0.2455  0.0669  0.3124  1055.8270  0.182723 -424.225723 -424.217031 -424.216087 -424.258770  33.974 -1986.621330 -1999.831022 -2011.685922 -1844.476737
95293    gdb_95294                  CC1OCC2COC12C       2.04616    1.909300    1.440250   2.0781   77.55 -0.2427  0.0770  0.3197  1045.4999  0.182672 -424.228231 -424.219647 -424.218703 -424.260962  33.329 -1988.195123 -2001.472586 -2013.327486 -1845.852236
95294    gdb_95295                  CC1OCC2OCC12C       2.11261    1.814910    1.380420   2.2591   77.42 -0.2426  0.0718  0.3144  1062.1440  0.182770 -424.222996 -424.214426 -424.213482 -424.255740  33.224 -1984.910113 -1998.196361 -2010.051262 -1842.575384
95295    gdb_95296                  CC1OCC2OCC12O       2.14265    1.829200    1.407520   2.2624   70.43 -0.2486  0.0511  0.2997  1016.5284  0.158835 -460.146316 -460.137890 -460.136946 -460.179040  32.256 -1800.459490 -1812.058367 -1822.727275 -1671.227149
95296    gdb_95297                  OC1CCC2CCC12O       2.03587    1.802190    1.387330   1.8078   76.87 -0.2473  0.0672  0.3145  1057.3216  0.183273 -424.228550 -424.219965 -424.219021 -424.261328  34.264 -1988.395298 -2001.672134 -2013.527034 -1846.081905
95297    gdb_95298                  OC1CCC2OCC12O       2.09703    1.820240    1.399380   1.2510   69.74 -0.2511  0.0558  0.3068  1013.2263  0.159637 -460.151918 -460.143684 -460.142740 -460.184320  32.422 -1803.974796 -1815.694154 -1826.363062 -1674.540397
95298    gdb_95299                  OC1COC2CCC12O       2.04438    1.848260    1.433630   2.1294   69.74 -0.2408  0.0557  0.2965  1009.1729  0.159309 -460.146727 -460.138338 -460.137394 -460.179517  32.745 -1800.717397 -1812.339491 -1823.008399 -1671.526471
95299    gdb_95300                  CC1CCC2CC1CO2       2.51682    1.629630    1.369300   1.5614   83.73 -0.2378  0.0770  0.3148  1081.4864  0.209690 -388.322107 -388.314317 -388.313373 -388.353818  32.363 -2183.436391 -2198.989829 -2212.030721 -2027.338507
95300    gdb_95301                  CC1CCC2CCC1C2       2.45503    1.598460    1.389050   0.0537   90.14 -0.2823  0.0719  0.3542  1114.8967  0.233895 -352.396335 -352.388323 -352.387379 -352.428182  33.823 -2366.348362 -2383.540226 -2397.767110 -2197.220881
95301    gdb_95302                  CC1CCC2CCC1O2       2.55473    1.653030    1.432510   1.3983   83.09 -0.2382  0.0729  0.3111  1062.3875  0.209746 -388.325245 -388.317393 -388.316449 -388.357058  32.458 -2185.405514 -2200.920047 -2213.960939 -2029.371636
95302    gdb_95303                  CC1CCC2COC1C2       2.53168    1.640160    1.430040   1.4837   83.30 -0.2364  0.0731  0.3096  1063.2288  0.209783 -388.319847 -388.312018 -388.311074 -388.351636  32.370 -2182.018220 -2197.547186 -2210.588078 -2025.969282
95303    gdb_95304                  CC1CCC2COC1O2       2.63571    1.701420    1.477270   1.5448   76.20 -0.2453  0.0774  0.3227  1010.5049  0.185717 -424.251735 -424.244107 -424.243162 -424.283435  30.874 -2002.944095 -2016.821456 -2028.675729 -1859.954246
95304    gdb_95305                  CC1CCC2OCC1O2       2.64935    1.693200    1.467250   1.5207   76.16 -0.2476  0.0775  0.3251  1010.7981  0.185711 -424.251454 -424.243842 -424.242898 -424.283136  30.849 -2002.767765 -2016.655166 -2028.510066 -1859.766621
95305    gdb_95306                  CC1COC2CC1CO2       2.58984    1.694760    1.422210   2.3816   76.45 -0.2485  0.0767  0.3252  1023.2772  0.185935 -424.248495 -424.240983 -424.240039 -424.280019  30.768 -2000.910965 -2014.861118 -2026.716018 -1857.810676
95306    gdb_95307                  CC1COC2CCC1C2       2.54140    1.660180    1.436770   1.3665   83.36 -0.2362  0.0745  0.3108  1058.0281  0.209845 -388.316280 -388.308533 -388.307589 -388.347951  32.340 -2179.779896 -2195.360317 -2208.401209 -2023.656912
95307    gdb_95308                  CC1COC2CCC1O2       2.65096    1.720910    1.485580   2.0590   75.97 -0.2479  0.0746  0.3225  1005.1079  0.185911 -424.250574 -424.243038 -424.242094 -424.282148  30.796 -2002.215557 -2016.150649 -2028.005549 -1859.146642
95308    gdb_95309                  CC1COC2COC1C2       2.61598    1.703250    1.476780   0.7758   76.52 -0.2390  0.0807  0.3196  1008.0901  0.185712 -424.238173 -424.230605 -424.229661 -424.269798  30.895 -1994.433818 -2008.348830 -2020.203730 -1851.396906
95309    gdb_95310                  CC1OCC2CC1CO2       2.64720    1.678860    1.432200   2.0597   77.32 -0.2376  0.0793  0.3169  1022.2024  0.185449 -424.241949 -424.234367 -424.233423 -424.273564  30.873 -1996.803291 -2010.709518 -2022.564418 -1853.760105
95310    gdb_95311                  CC1OCC2CCC1C2       2.58122    1.648260    1.446340   1.2410   83.58 -0.2429  0.0757  0.3185  1056.5804  0.209683 -388.318582 -388.310735 -388.309791 -388.350401  32.418 -2181.224422 -2196.742092 -2209.782984 -2025.194309
95311    gdb_95312                  CC1OCC2CCC1O2       2.69035    1.701040    1.489800   0.6413   76.54 -0.2311  0.0804  0.3115  1005.7101  0.185654 -424.245142 -424.237508 -424.236564 -424.276863  30.970 -1998.806928 -2012.680524 -2024.535424 -1855.830257
95312    gdb_95313                  CC1OCC2COC1C2       2.63875    1.699630    1.476180   2.0683   76.76 -0.2385  0.0754  0.3139  1008.8309  0.185523 -424.239513 -424.231878 -424.230934 -424.271214  30.949 -1995.274680 -2009.147649 -2021.002549 -1852.285459
95313    gdb_95314                  CC1OCC2COC1O2       2.74576    1.762750    1.523740   1.1687   69.61 -0.2418  0.0838  0.3257   957.3057  0.161462 -460.168695 -460.161289 -460.160344 -460.200266  29.429 -1814.502514 -1826.741450 -1837.409730 -1684.546655
95314    gdb_95315                  CC1OCC2OCC1O2       2.81807    1.722470    1.520280   1.2707   69.60 -0.2421  0.0820  0.3241   957.7824  0.161529 -460.168346 -460.160970 -460.160026 -460.199864  29.372 -1814.283514 -1826.541275 -1837.210183 -1684.294397
95315    gdb_95316                  OC1CCC2CC1CO2       2.54018    1.673430    1.399380   2.0177   76.61 -0.2395  0.0735  0.3129  1023.0232  0.186212 -424.248210 -424.240657 -424.239713 -424.279752  31.150 -2000.732125 -2014.656550 -2026.511450 -1857.643131
95316    gdb_95317                  OC1CCC2CCC1C2       2.48116    1.625640    1.411220   1.6736   82.80 -0.2523  0.0602  0.3125  1061.0474  0.210332 -388.323191 -388.315377 -388.314433 -388.354905  32.711 -2184.116611 -2199.654988 -2212.695880 -2028.020609
95317    gdb_95318                  OC1CCC2CCC1O2       2.58261    1.701780    1.478870   2.3553   75.76 -0.2424  0.0701  0.3125  1001.1439  0.186738 -424.253864 -424.246489 -424.245545 -424.285264  30.801 -2004.280061 -2018.316183 -2030.171083 -1861.101960
95318    gdb_95319                  OC1CCC2COC1C2       2.55726    1.669860    1.454240   2.5200   75.89 -0.2350  0.0553  0.2903  1009.5711  0.186299 -424.245091 -424.237491 -424.236547 -424.276704  31.208 -1998.774925 -2012.669857 -2024.524757 -1855.730483
95319    gdb_95320                  OC1CCC2COC1O2       2.66052    1.750510    1.521040   2.4669   68.87 -0.2450  0.0724  0.3174   951.4726  0.162590 -460.178659 -460.171474 -460.170530 -460.209962  29.320 -1820.755014 -1833.132629 -1843.801537 -1690.630983
95320    gdb_95321                  OC1CCC2OCC1O2       2.67850    1.739740    1.508680   0.7645   68.94 -0.2539  0.0772  0.3311   952.2269  0.162533 -460.178766 -460.171581 -460.170637 -460.210083  29.313 -1820.822158 -1833.199773 -1843.868681 -1690.706911
95321    gdb_95322                  OC1COC2CC1CO2       2.61377    1.742540    1.455430   1.9691   69.41 -0.2501  0.0649  0.3150   965.4400  0.162407 -460.173213 -460.165941 -460.164997 -460.204549  29.568 -1817.337600 -1829.660622 -1840.329530 -1687.234277
95322    gdb_95323                  OC1COC2CCC1C2       2.57311    1.699230    1.474080   1.7003   75.99 -0.2386  0.0704  0.3090   999.9574  0.186413 -424.243130 -424.235688 -424.234744 -424.274551  31.056 -1997.544380 -2011.538458 -2023.393358 -1854.379456
95323    gdb_95324                  OC1COC2CCC1O2       2.67890    1.767230    1.524180   2.5625   68.67 -0.2434  0.0731  0.3165   948.1185  0.162746 -460.178389 -460.171288 -460.170344 -460.209564  29.260 -1820.585587 -1833.015912 -1843.684820 -1690.381234
95324    gdb_95325                  OC1COC2COC1C2       2.64750    1.743160    1.515580   1.5086   69.07 -0.2366  0.0694  0.3060   950.8169  0.162285 -460.163430 -460.156176 -460.155232 -460.194770  29.613 -1811.198679 -1823.532996 -1834.201904 -1681.097866
95325    gdb_95326                 CC1CCC2CCC2=C1       2.99491    1.304990    1.057360   0.2590   92.95 -0.2257  0.0290  0.2547  1248.5909  0.208187 -351.165870 -351.157551 -351.156607 -351.198411  33.731 -2222.072120 -2237.294233 -2250.335125 -2066.751092
95326    gdb_95327                 CC1CCC2COC2=N1       3.12324    1.395440    1.094530   3.5245   80.19 -0.2406  0.0287  0.2693  1154.8352  0.173425 -403.154412 -403.146568 -403.145624 -403.186692  30.982 -1929.944718 -1942.797984 -1954.059888 -1793.952222
95327    gdb_95328                 CC1CCC2OCC2=C1       3.17169    1.307320    1.058100   1.7914   85.05 -0.2341  0.0162  0.2503  1202.1548  0.184355 -387.081760 -387.073694 -387.072750 -387.114146  32.071 -2032.959105 -2046.562245 -2058.417145 -1890.655752
95328    gdb_95329                 CC1CNC2COC2=N1       3.12648    1.456290    1.148080   3.9282   77.01 -0.2348  0.0226  0.2574  1105.0376  0.162144 -419.188837 -419.181166 -419.180222 -419.220897  30.180 -1802.942544 -1815.015189 -1825.684097 -1673.189370
95329    gdb_95330                 CC1COC2CCC2=C1       3.23598    1.318640    1.034900   1.1588   85.96 -0.2328  0.0160  0.2489  1218.6806  0.183960 -387.082221 -387.074055 -387.073110 -387.114675  32.444 -2033.248387 -2046.788776 -2058.643048 -1890.987704
95330    gdb_95331                 CC1COC2CNC2=N1       3.41046    1.383700    1.063720   1.1817   77.87 -0.2325  0.0196  0.2521  1149.2880  0.161199 -419.192177 -419.184209 -419.183265 -419.224579  30.909 -1805.038424 -1816.924699 -1827.593607 -1675.499858
95331    gdb_95332                 CC1COC2COC2=N1       3.43949    1.394010    1.068540   2.1197   73.33 -0.2529  0.0102  0.2631  1128.2734  0.148698 -439.068183 -439.060361 -439.059417 -439.100543  29.875 -1739.502011 -1750.591350 -1760.667262 -1616.674655
95332    gdb_95333                 CC1OCC2CCC2=C1       3.25444    1.317270    1.073310   1.3796   86.03 -0.2337  0.0213  0.2550  1196.9666  0.183974 -387.083712 -387.075575 -387.074631 -387.116167  32.375 -2034.184003 -2047.742590 -2059.597490 -1891.923947
95333    gdb_95334                 CC1OCC2OCC2=C1       3.44273    1.325570    1.080990   1.8294   78.25 -0.2406  0.0070  0.2476  1147.2395  0.160148 -422.997883 -422.990013 -422.989069 -423.030152  30.699 -1843.992300 -1855.940699 -1866.609607 -1714.730466
95334    gdb_95335                 OC1CCC2CCC2=C1       3.04149    1.319630    1.068280   2.0155   85.53 -0.2378  0.0146  0.2524  1191.7928  0.184684 -387.092382 -387.084282 -387.083338 -387.124789  32.565 -2039.624506 -2053.206310 -2065.061210 -1897.334330
95335    gdb_95336                 OC1CCC2OCC2=C1       3.21376    1.322520    1.069560   0.6590   77.75 -0.2447  0.0024  0.2471  1144.9321  0.160854 -423.007520 -422.999713 -422.998768 -423.039722  30.859 -1850.039604 -1862.027536 -1872.695816 -1720.735727
95336    gdb_95337                 OC1COC2CCC2=C1       3.12250    1.401140    1.142160   1.9372   78.43 -0.2412  0.0071  0.2484  1111.6835  0.160936 -423.009200 -423.001493 -423.000548 -423.041271  30.750 -1851.093819 -1863.144502 -1873.812783 -1721.707738
95337    gdb_95338                  CC1CC2CCC2CO1       2.96047    1.335820    1.077200   1.1848   85.47 -0.2399  0.0817  0.3216  1224.7378  0.208147 -388.296411 -388.288117 -388.287173 -388.328945  33.427 -2167.311920 -2182.549093 -2195.589985 -2011.730476
95338    gdb_95339                  CC1CC2COC2CO1       3.12723    1.338230    1.080590   2.4924   78.42 -0.2387  0.0804  0.3191  1183.1947  0.184162 -424.217154 -424.208990 -424.208046 -424.249910  31.742 -1981.244206 -1994.785223 -2006.640123 -1838.917007
95339    gdb_95340                  CC1CC2OCC2CO1       3.00541    1.361310    1.093330   1.7464   77.87 -0.2410  0.0735  0.3145  1174.8720  0.184263 -424.217271 -424.209079 -424.208135 -424.250225  31.767 -1981.317624 -1994.841071 -2006.695971 -1839.114672
95340    gdb_95341                  CC1CCC2CCC2C1       2.80273    1.288880    1.024550   0.1807   92.07 -0.2709  0.0807  0.3515  1298.0689  0.232234 -352.374066 -352.365561 -352.364617 -352.406674  34.920 -2352.374364 -2369.256866 -2383.483750 -2183.724417
95341    gdb_95342                  CC1CCC2CCC2O1       2.80096    1.414240    1.096460   1.1665   85.71 -0.2363  0.0836  0.3199  1209.4439  0.207744 -388.300273 -388.291922 -388.290978 -388.332819  33.667 -2169.735359 -2184.936765 -2197.977657 -2014.161445
95342    gdb_95343                  CC1CCC2COC2C1       2.87244    1.302710    1.030300   1.9050   84.39 -0.2369  0.0731  0.3100  1252.3449  0.208375 -388.295379 -388.286984 -388.286040 -388.328280  33.293 -2166.664330 -2181.838125 -2194.879017 -2011.313182
95343    gdb_95344                  CC1CCC2OCC2C1       2.93302    1.302850    1.042950   1.6846   84.95 -0.2396  0.0797  0.3193  1245.8021  0.208398 -388.297265 -388.288908 -388.287964 -388.330053  33.211 -2167.847812 -2183.045453 -2196.086345 -2012.425756
95344    gdb_95345                  CC1CCC2OCC2O1       2.95186    1.416390    1.111560   1.7236   78.63 -0.2443  0.0853  0.3296  1161.8304  0.183881 -424.221390 -424.213226 -424.212281 -424.254020  31.948 -1983.902334 -1997.443351 -2009.297623 -1841.496069
95345    gdb_95346                  CC1COC2CCC2C1       2.92217    1.332140    1.063880   1.2773   84.84 -0.2364  0.0799  0.3163  1232.5749  0.208345 -388.294924 -388.286653 -388.285709 -388.327377  33.457 -2166.378814 -2181.630420 -2194.671312 -2010.746541
95346    gdb_95347                  CC1COC2CCC2O1       2.91264    1.458480    1.137010   0.3047   78.52 -0.2284  0.0826  0.3111  1147.4930  0.183926 -424.218830 -424.210754 -424.209809 -424.251152  32.143 -1982.295911 -1995.892148 -2007.746421 -1839.696373
95347    gdb_95348                  CC1COC2COC2C1       2.53905    1.604370    1.379450   1.7622   77.65 -0.2449  0.0787  0.3237  1054.9482  0.184281 -424.215577 -424.207506 -424.206562 -424.247955  31.699 -1980.254624 -1993.853999 -2005.708899 -1837.690227
95348    gdb_95349                  CC1OCC2CCC2O1       3.01669    1.442170    1.217110   1.2175   78.01 -0.2401  0.0795  0.3196  1117.5019  0.183938 -424.222498 -424.214280 -424.213336 -424.255858  31.983 -1984.597614 -1998.104745 -2009.959645 -1842.649431
95349    gdb_95350                  CC1OCC2OCC2O1       3.13628    1.457260    1.155560   2.2168   71.61 -0.2514  0.0782  0.3296  1099.6430  0.159913 -460.146349 -460.138438 -460.137494 -460.178910  30.269 -1800.480198 -1812.402242 -1823.071150 -1671.145573
95350    gdb_95351                  OC1CCC2CCC2C1       2.83511    1.303840    1.033320   1.5014   84.75 -0.2576  0.0756  0.3332  1238.6780  0.208766 -388.298928 -388.290675 -388.289731 -388.331346  33.714 -2168.891360 -2184.154261 -2197.195153 -2013.237125
95351    gdb_95352                  OC1CCC2COC2C1       3.31657    1.218750    0.979410   1.8518   77.11 -0.2417  0.0713  0.3130  1230.6725  0.184870 -424.217383 -424.209142 -424.208198 -424.250599  32.138 -1981.387905 -1994.880604 -2006.735504 -1839.349361
95352    gdb_95353                  OC1CCC2OCC2C1       2.96405    1.319410    1.053100   1.8324   77.66 -0.2435  0.0726  0.3161  1185.7826  0.184878 -424.221882 -424.213764 -424.212820 -424.254517  32.018 -1984.211068 -1997.780951 -2009.635851 -1841.807941
95353    gdb_95354                  OC1COC2CCC2C1       2.95220    1.348550    1.074030   0.3791   77.57 -0.2385  0.0712  0.3097  1173.9316  0.184903 -424.218419 -424.210423 -424.209479 -424.250644  32.231 -1982.038005 -1995.684443 -2007.539343 -1839.377599
95354    gdb_95355                  OC1COC2COC2C1       2.57788    1.696030    1.445690   2.8945   70.59 -0.2453  0.0768  0.3222   984.9069  0.161183 -460.143825 -460.136256 -460.135312 -460.175716  30.074 -1798.896366 -1811.033017 -1821.701925 -1669.141310
95355    gdb_95356                 CC1CCC2CCC=C12       2.69406    1.479630    1.063220   0.2663   91.39 -0.2234  0.0277  0.2510  1220.5788  0.208737 -351.189745 -351.181453 -351.180508 -351.222566  33.220 -2237.053897 -2252.292953 -2265.333218 -2081.908572
95356    gdb_95357                 CC1CCC2OCC=C12       2.81658    1.512760    1.082490   1.7201   84.24 -0.2261  0.0179  0.2440  1164.8032  0.184475 -387.107491 -387.099312 -387.098367 -387.140513  31.769 -2049.105539 -2062.637771 -2074.492043 -1907.201281
95357    gdb_95358                 CC1COC2CCC=C12       2.71350    1.553900    1.078980   1.5553   84.33 -0.2351  0.0174  0.2525  1168.7934  0.184536 -387.109226 -387.101040 -387.100096 -387.141990  31.817 -2050.194267 -2063.722106 -2075.577006 -1908.128112
95358    gdb_95359                 CC1COC2OCC=C12       2.88010    1.579800    1.121450   3.1144   77.09 -0.2493  0.0021  0.2514  1104.8127  0.160690 -423.030353 -423.022449 -423.021505 -423.062930  30.117 -1864.367517 -1876.294581 -1886.963489 -1735.298956
95359    gdb_95360                 CC1OCC2CCC=C12       2.85519    1.492450    1.079990   1.4922   84.33 -0.2341  0.0174  0.2515  1168.7900  0.184600 -387.110370 -387.102234 -387.101290 -387.143124  31.773 -2050.912138 -2064.471352 -2076.326252 -1908.839707
95360    gdb_95361                 CC1OCC2OCC=C12       2.99647    1.527280    1.109980   1.9023   77.21 -0.2387  0.0049  0.2435  1109.0030  0.160441 -423.025185 -423.017276 -423.016332 -423.057792  30.248 -1861.124551 -1873.048477 -1883.717385 -1732.074815
95361    gdb_95362                 OC1CCC2CCC=C12       2.75644    1.500330    1.081130   1.3253   84.76 -0.2271  0.0189  0.2460  1165.5943  0.185066 -387.111785 -387.103725 -387.102780 -387.144473  32.023 -2051.800063 -2065.406968 -2077.261240 -1909.686217
95362    gdb_95363                 OC1CCC2OCC=C12       2.86011    1.533500    1.100080   0.2675   77.19 -0.2347  0.0032  0.2379  1107.9079  0.161020 -423.030992 -423.023144 -423.022200 -423.063542  30.516 -1864.768495 -1876.730699 -1887.399607 -1735.682991
95363    gdb_95364                 OC1COC2CCC=C12       2.80679    1.564640    1.103030   1.7171   77.67 -0.2395  0.0118  0.2513  1112.6160  0.160896 -423.028674 -423.020735 -423.019791 -423.061498  30.531 -1863.313929 -1875.219030 -1885.887938 -1734.400363
95364    gdb_95365                 OC1COC2OCC=C12       2.96899    1.596780    1.144630   1.6274   69.97 -0.2507 -0.0077  0.2430  1046.1071  0.137241 -458.951265 -458.943697 -458.942752 -458.983715  28.725 -1678.405852 -1688.766026 -1698.248314 -1562.372536
95365    gdb_95366                  CC1CCC2CCCC12       2.43169    1.538010    1.095590   0.1412   91.15 -0.2937  0.0761  0.3698  1228.6088  0.232994 -352.398063 -352.389646 -352.388702 -352.430829  34.376 -2367.432697 -2384.370420 -2398.597304 -2198.881897
95366    gdb_95367                  CC1CCC2CCOC12       2.44946    1.693360    1.251580   1.4176   83.55 -0.2395  0.0731  0.3126  1109.5521  0.209229 -388.319514 -388.311364 -388.310420 -388.352192  32.687 -2181.809260 -2197.136795 -2210.177687 -2026.318177
95367    gdb_95368                  CC1CCC2COCC12       2.49451    1.561690    1.116920   1.6567   83.64 -0.2443  0.0712  0.3154  1173.8291  0.209401 -388.317021 -388.308870 -388.307926 -388.349605  32.635 -2180.244880 -2195.571787 -2208.612679 -2024.694812
95368    gdb_95369                  CC1CCC2OCCC12       2.29525    1.738120    1.249200   1.5688   83.77 -0.2375  0.0693  0.3067  1115.1111  0.209231 -388.320174 -388.312041 -388.311097 -388.352948  32.654 -2182.223416 -2197.561618 -2210.602510 -2026.792574
95369    gdb_95370                  CC1CCC2OCOC12       2.55688    1.689900    1.249010   1.4446   76.83 -0.2456  0.0700  0.3157  1075.9524  0.184940 -424.249516 -424.241418 -424.240474 -424.282718  31.243 -2001.551652 -2015.134084 -2026.988984 -1859.504322
95370    gdb_95371                  CC1COC2CCCC12       2.55358    1.557550    1.117880   1.5515   83.99 -0.2381  0.0749  0.3130  1177.4218  0.209014 -388.320797 -388.312552 -388.311608 -388.353624  32.863 -2182.614354 -2197.882275 -2210.923167 -2027.216770
95371    gdb_95372                  CC1COC2CCOC12       2.63483    1.669270    1.259450   0.4642   77.25 -0.2456  0.0773  0.3229  1074.6734  0.184786 -424.246275 -424.238138 -424.237193 -424.279135  31.381 -1999.517895 -2013.075855 -2024.930127 -1857.255958
95372    gdb_95373                  CC1COC2COCC12       2.62851    1.579390    1.139960   1.8705   76.60 -0.2415  0.0707  0.3123  1123.3516  0.185246 -424.238379 -424.230356 -424.229412 -424.271122  31.182 -1994.563084 -2008.192580 -2020.047480 -1852.227728
95373    gdb_95374                  CC1COC2OCCC12       2.51103    1.685750    1.242900   2.8869   76.25 -0.2499  0.0660  0.3159  1079.8864  0.185694 -424.249776 -424.241866 -424.240922 -424.283013  30.910 -2001.714804 -2015.415208 -2027.270108 -1859.689437
95374    gdb_95375                  CC1OCC2CCCC12       2.67243    1.494840    1.120190   1.5364   83.73 -0.2411  0.0707  0.3117  1176.5677  0.209209 -388.317218 -388.308979 -388.308035 -388.350887  32.751 -2180.368499 -2195.640186 -2208.681078 -2025.499278
95375    gdb_95376                  CC1OCC2CCOC12       2.56405    1.711400    1.267910   1.6834   76.53 -0.2413  0.0706  0.3119  1062.7352  0.185104 -424.242533 -424.234517 -424.233573 -424.275346  31.209 -1997.169757 -2010.803645 -2022.658545 -1854.878326
95376    gdb_95377                  CC1OCC2COCC12       2.68899    1.532900    1.185100   0.2035   76.23 -0.2466  0.0654  0.3120  1104.2358  0.185614 -424.233933 -424.225989 -424.225045 -424.267238  30.967 -1991.773179 -2005.452248 -2017.307148 -1849.790483
95377    gdb_95378                  CC1OCC2OCCC12       2.50912    1.722610    1.282160   1.8511   77.09 -0.2343  0.0742  0.3085  1062.6773  0.185374 -424.244979 -424.237138 -424.236193 -424.277420  30.998 -1998.704644 -2012.448346 -2024.302618 -1856.179780
95378    gdb_95379                  CC1OCC2OCOC12       2.62802    1.757910    1.306200   0.1578   69.15 -0.2465  0.0682  0.3147  1007.6252  0.161254 -460.166382 -460.158653 -460.157709 -460.198869  29.583 -1813.051086 -1825.087336 -1835.756244 -1683.670025
95379    gdb_95380                  OC1CCC2CCCC12       2.60107    1.544970    1.228410   1.3909   84.29 -0.2620  0.0677  0.3297  1129.8607  0.209507 -388.323611 -388.315453 -388.314509 -388.356376  33.079 -2184.380164 -2199.702679 -2212.743571 -2028.943675
95380    gdb_95381                  OC1CCC2CCOC12       2.52166    1.738500    1.333880   2.2953   76.85 -0.2358  0.0655  0.3013  1039.7503  0.185897 -424.243649 -424.235860 -424.234915 -424.275773  31.347 -1997.870057 -2011.646389 -2023.500662 -1855.146272
95381    gdb_95382                  OC1CCC2COCC12       2.68000    1.574180    1.259650   3.0221   76.83 -0.2363  0.0617  0.2980  1072.5068  0.185829 -424.241495 -424.233561 -424.232617 -424.274146  31.367 -1996.518402 -2010.203746 -2022.058646 -1854.125315
95382    gdb_95383                  OC1CCC2OCCC12       2.25268    1.864400    1.305110   1.9264   76.77 -0.2367  0.0649  0.3015  1046.3819  0.185462 -424.246148 -424.238114 -424.237169 -424.279081  31.581 -1999.438202 -2013.060795 -2024.915067 -1857.222072
95383    gdb_95384                  OC1CCC2OCOC12       2.59635    1.790230    1.370250   2.8814   69.59 -0.2429  0.0607  0.3035   986.3700  0.161903 -460.169475 -460.161926 -460.160981 -460.201448  29.767 -1814.991971 -1827.141173 -1837.809454 -1685.288371
95384    gdb_95385                  OC1COC2CCCC12       2.51802    1.632880    1.148470   0.9424   76.80 -0.2419  0.0640  0.3058  1112.5265  0.185387 -424.243810 -424.235778 -424.234834 -424.276562  31.713 -1997.971086 -2011.594934 -2023.449834 -1855.641377
95385    gdb_95386                  OC1COC2CCOC12       2.58786    1.762120    1.295730   2.0331   69.66 -0.2496  0.0711  0.3207  1009.6141  0.161961 -460.171460 -460.163920 -460.162975 -460.203754  29.565 -1816.237577 -1828.392426 -1839.060707 -1686.735407
95386    gdb_95387                  OC1COC2COCC12       2.60073    1.655020    1.171490   2.3413   69.44 -0.2418  0.0563  0.2981  1058.8666  0.161700 -460.161210 -460.153428 -460.152484 -460.193735  29.987 -1809.805609 -1821.808602 -1832.477510 -1680.448394
95387    gdb_95388                  OC1COC2OCCC12       2.49805    1.768820    1.280820   2.6429   69.30 -0.2518  0.0568  0.3086  1016.5373  0.161946 -460.173959 -460.166206 -460.165261 -460.207097  29.815 -1817.805722 -1829.826912 -1840.495192 -1688.833169
95388    gdb_95389                CC1=CCCC(O)C1=O       2.22010    1.686980    1.000140   3.4670   79.20 -0.2518 -0.0547  0.1971  1185.0451  0.159528 -423.076295 -423.067659 -423.066715 -423.109389  32.951 -1893.196536 -1904.664263 -1915.333171 -1764.452397
95389    gdb_95390                CC1=CNCC(O)C1=O       2.27050    1.719150    1.013800   4.7673   77.16 -0.2157 -0.0371  0.1786  1150.9838  0.148724 -439.128765 -439.120209 -439.119264 -439.161737  32.445 -1777.517761 -1788.146509 -1798.221793 -1655.074440
95390    gdb_95391                CC1CCC=C(C)C1=O       2.17113    1.637200    1.105760   3.1342   85.69 -0.2326 -0.0428  0.1898  1187.2367  0.182961 -387.145292 -387.136160 -387.135216 -387.178943  34.625 -2072.826007 -2085.760222 -2097.615122 -1931.316452
95391    gdb_95392                CC1CCN=C(N)C1=O       2.20009    1.725530    1.154000   1.0772   78.25 -0.2264 -0.0558  0.1706  1111.8811  0.160726 -419.253564 -419.244843 -419.243899 -419.286669  33.525 -1843.559319 -1854.973080 -1865.641988 -1714.461892
95392    gdb_95393                CC1CNC=C(C)C1=O       2.22263    1.684260    0.996660   4.6604   84.24 -0.2070 -0.0244  0.1827  1211.3141  0.171793 -403.200041 -403.190924 -403.189980 -403.233606  34.320 -1958.577326 -1970.631774 -1981.893678 -1823.391179
95393    gdb_95394                CC1NCC=C(C)C1=O       2.23254    1.641930    1.120200   2.7652   81.95 -0.2123 -0.0462  0.1661  1157.8409  0.171587 -403.182104 -403.173040 -403.172095 -403.215752  34.105 -1947.321697 -1959.409403 -1970.670679 -1812.187634
95394    gdb_95395                CC1OCC=C(C)C1=O       2.28719    1.656200    1.116070   2.9104   78.81 -0.2319 -0.0514  0.1805  1140.2142  0.158472 -423.061378 -423.052387 -423.051443 -423.095044  33.335 -1883.835984 -1895.080945 -1905.749853 -1755.450780
95395    gdb_95396                CC1=CCCN(C1=O)C       2.24232    1.730790    1.017700   3.5616   83.49 -0.2297 -0.0228  0.2069  1197.4390  0.171753 -403.206909 -403.197767 -403.196823 -403.240667  33.735 -1962.887058 -1974.925818 -1986.187722 -1827.822020
95396    gdb_95397                CN1CCN=C(C1=O)N       2.32796    1.788460    1.054480   2.0191   75.96 -0.2258 -0.0250  0.2008  1123.7208  0.149880 -435.320547 -435.311919 -435.310975 -435.353635  32.355 -1736.987583 -1747.570522 -1757.646434 -1614.256862
95397    gdb_95398                NC1=NCCC(O)C1=O       2.31687    1.733110    1.030640   1.1483   71.81 -0.2407 -0.0678  0.1729  1113.5708  0.137175 -455.182247 -455.173993 -455.173049 -455.214784  31.962 -1662.474026 -1672.403101 -1681.886017 -1546.135113
95398    gdb_95399                 CC1=CCCC(O)C1O       2.19974    1.552140    1.039210   2.5787   80.59 -0.2456  0.0110  0.2566  1210.1513  0.183313 -424.249139 -424.240116 -424.239172 -424.282303  35.398 -2001.315081 -2014.317068 -2026.171968 -1859.243906
95399    gdb_95400                 CC1C(O)CCC=C1C       2.07817    1.650140    1.102500   1.5247   87.43 -0.2341  0.0245  0.2587  1214.1752  0.206515 -388.317824 -388.308449 -388.307505 -388.351290  36.944 -2180.748770 -2195.307606 -2208.348498 -2025.752164
95400    gdb_95401                 CC1CCC=C(C)C1C       2.11122    1.477160    1.019490   0.1569   94.95 -0.2255  0.0364  0.2619  1319.6973  0.229614 -352.391499 -352.381643 -352.380699 -352.425455  38.489 -2363.313728 -2379.348466 -2393.575350 -2195.509664
95401    gdb_95402                 CC1CCC=C(C)C1O       2.16840    1.519370    1.030580   1.4990   87.98 -0.2382  0.0219  0.2601  1267.0082  0.206075 -388.320753 -388.311132 -388.310188 -388.354500  37.279 -2182.586744 -2196.991213 -2210.032105 -2027.766468
95402    gdb_95403                 CC1OCC=C(C)C1C       2.26311    1.494140    1.062720   1.2155   88.28 -0.2321  0.0294  0.2615  1252.8385  0.205333 -388.313774 -388.304128 -388.303184 -388.347558  37.036 -2178.207358 -2192.596140 -2205.637032 -2023.410301
95403    gdb_95404                 CC1OCC=C(C)C1O       2.33492    1.532960    1.074500   1.6573   81.17 -0.2396  0.0172  0.2568  1201.5208  0.182104 -424.242152 -424.232858 -424.231914 -424.275650  35.567 -1996.930676 -2009.762607 -2021.617507 -1855.069089
95404    gdb_95405                CC1=CCCC(O)C=C1       2.98876    1.170680    0.880900   1.1804   88.57 -0.2125 -0.0184  0.1942  1351.7756  0.183060 -387.105811 -387.096770 -387.095826 -387.139577  34.940 -2048.051324 -2061.042643 -2072.897543 -1906.613933
95405    gdb_95406                CC1CCC=C(C)C=C1       2.86777    1.167910    0.892690   0.4018   96.45 -0.2069 -0.0155  0.1914  1402.6210  0.206845 -351.182146 -351.172842 -351.171898 -351.216260  36.071 -2232.285456 -2246.889473 -2259.930365 -2077.951500
95406    gdb_95407                CC1OCC=C(C)C=C1       3.14953    1.207380    0.914850   1.0653   89.32 -0.2132 -0.0215  0.1916  1333.9869  0.182262 -387.101323 -387.092271 -387.091327 -387.135068  34.695 -2045.235064 -2058.219480 -2070.074380 -1903.784495
95407    gdb_95408                 CC1=CCCC(O)CC1       2.78114    1.143360    0.885910   1.2030   88.15 -0.2274  0.0270  0.2544  1386.1569  0.206707 -388.312003 -388.302656 -388.301712 -388.345701  36.511 -2177.096040 -2191.672446 -2204.713338 -2022.245016
95408    gdb_95409                 CC1=NCCC(O)CO1       3.03917    1.213020    0.929220   1.9427   77.19 -0.2405  0.0158  0.2562  1280.9976  0.171004 -440.296647 -440.287533 -440.286589 -440.330441  34.227 -1882.522607 -1894.578310 -1905.840214 -1747.224137
95409    gdb_95410                 CC1CCC(C)=CCO1       2.99560    1.149940    0.899430   1.3942   88.63 -0.2305  0.0183  0.2488  1387.3963  0.205967 -388.306278 -388.296886 -388.295942 -388.340157  36.285 -2173.503551 -2188.051719 -2201.092612 -2018.766106
95410    gdb_95411                 CC1CCC=C(C)CC1       2.74584    1.132300    0.880890   0.2548   95.34 -0.2230  0.0306  0.2536  1447.1908  0.230217 -352.386277 -352.376678 -352.375734 -352.420158  37.717 -2360.036876 -2376.232883 -2390.459767 -2192.185749
95411    gdb_95412                 CC1CCC=C(C)CO1       2.83447    1.194170    0.904760   1.0249   88.83 -0.2297  0.0199  0.2496  1380.6568  0.205836 -388.306150 -388.296667 -388.295723 -388.340416  36.366 -2173.423230 -2187.914295 -2200.955187 -2018.928631
95412    gdb_95413                 CC1CCN=C(C)OC1       2.98577    1.206720    0.925580   1.8342   84.39 -0.2355  0.0196  0.2551  1338.5556  0.194545 -404.373334 -404.363952 -404.363008 -404.407351  35.429 -2066.977623 -2080.642886 -2093.090782 -1918.704149
95413    gdb_95414                 CC1OCC=C(C)CO1       3.06447    1.224960    0.916700   1.9584   82.23 -0.2384  0.0183  0.2567  1324.0984  0.181836 -424.233135 -424.223893 -424.222949 -424.267264  34.729 -1991.272427 -2004.136989 -2015.991889 -1849.806798
95414    gdb_95415                CC1CC(=CCO1)C#C       3.18272    1.122180    0.857710   0.7004   87.67 -0.2292 -0.0171  0.2121  1344.9815  0.158378 -385.875268 -385.866420 -385.865476 -385.908575  33.855 -1903.726137 -1915.061459 -1925.730367 -1775.371681
95415    gdb_95416                CC1CC(=CCO1)C#N       3.20253    1.122290    0.859220   3.6623   81.19 -0.2650 -0.0417  0.2233  1316.0180  0.148236 -401.981440 -401.972989 -401.972044 -402.014543  31.644 -1821.745851 -1832.441114 -1842.516399 -1699.640757
95416    gdb_95417                CC1CCC=C(C1)C#C       2.85997    1.126480    0.839630   0.9748   94.51 -0.2223 -0.0097  0.2126  1403.7680  0.182648 -349.956099 -349.947031 -349.946086 -349.989542  35.313 -2090.781549 -2103.756553 -2115.610825 -1949.397497
95417    gdb_95418                CC1CCC=C(C1)C#N       2.87807    1.126140    0.840880   4.7447   87.87 -0.2585 -0.0336  0.2249  1374.9632  0.172529 -366.063341 -366.054660 -366.053716 -366.096600  33.099 -2009.472698 -2021.801368 -2033.063272 -1874.350558
95418    gdb_95419                CC1CCN=C(N1)C#N       3.14591    1.193380    0.961050   5.6327   79.78 -0.2409 -0.0310  0.2099  1237.6479  0.149289 -398.162053 -398.153376 -398.152432 -398.195576  32.206 -1774.207024 -1784.759843 -1794.835755 -1652.005294
95419    gdb_95420                CC1CCN=C(O1)C#C       2.88851    1.270640    0.916920   2.2626   82.60 -0.2464 -0.0193  0.2271  1270.1140  0.147162 -401.937151 -401.928495 -401.927551 -401.970399  32.708 -1793.954105 -1804.520729 -1814.596641 -1671.940000
95420    gdb_95421                CC1CCN=C(O1)C#N       2.89714    1.271930    0.918560   5.9547   76.40 -0.2748 -0.0440  0.2309  1243.5163  0.136820 -418.039981 -418.031672 -418.030727 -418.073053  30.721 -1709.876684 -1719.771873 -1729.254162 -1594.129511
95421    gdb_95422                CN1CCC=C(C1)C#N       3.01142    1.165980    0.870540   4.6638   85.46 -0.2282 -0.0364  0.1919  1319.9432  0.160819 -382.093522 -382.085010 -382.084066 -382.126592  32.051 -1879.807376 -1891.352914 -1902.021822 -1750.944010
95422    gdb_95423                OC1CCC=C(C1)C#C       2.94385    1.125550    0.842300   0.7965   87.22 -0.2269 -0.0146  0.2123  1348.3312  0.159164 -385.880380 -385.871577 -385.870632 -385.913620  34.089 -1906.933963 -1918.297523 -1928.965804 -1778.537464
95423    gdb_95424                OC1CCC=C(C1)C#N       2.96363    1.124910    0.843500   3.6639   80.70 -0.2633 -0.0386  0.2248  1319.6742  0.149058 -401.987068 -401.978667 -401.977723 -402.020107  31.853 -1825.277471 -1836.004110 -1846.080022 -1703.132217
95424    gdb_95425                CC1CC(C=O)=CCO1       2.82642    1.183370    0.862290   2.6454   81.06 -0.2510 -0.0548  0.1962  1326.1503  0.158774 -423.057000 -423.048343 -423.047399 -423.090401  32.344 -1881.088749 -1892.543299 -1903.212207 -1752.537256
95425    gdb_95426                CC1CCC=C(C1)C=O       2.55880    1.191850    0.844660   3.5056   87.67 -0.2454 -0.0473  0.1981  1384.7429  0.183148 -387.138295 -387.129447 -387.128503 -387.171803  33.744 -2068.435326 -2081.547754 -2093.402654 -1926.836038
95426    gdb_95427                CC1CCN=C(N1)C=O       2.81913    1.264770    0.971240   3.0767   79.48 -0.2281 -0.0563  0.1718  1241.3560  0.160437 -419.244682 -419.236016 -419.235072 -419.278237  32.464 -1837.985784 -1849.434058 -1860.102966 -1709.170736
95427    gdb_95428                CC1CCN=C(O1)C=O       2.58586    1.355180    0.924190   4.0213   75.86 -0.2542 -0.0599  0.1944  1251.0529  0.147605 -439.117523 -439.108991 -439.108047 -439.150957  31.383 -1770.463305 -1781.107113 -1791.183025 -1648.309893
95428    gdb_95429                CC1CNC=C(C1)C=O       2.67451    1.196310    0.853350   5.8706   86.91 -0.2052 -0.0167  0.1885  1352.3589  0.172216 -403.193464 -403.184538 -403.183594 -403.227000  33.599 -1954.450199 -1966.624501 -1977.886405 -1819.245855
95429    gdb_95430                OC1CCC=C(C1)C=O       2.62963    1.191750    0.848200   2.6785   80.44 -0.2493 -0.0522  0.1971  1328.8750  0.159689 -423.062676 -423.054106 -423.053162 -423.095938  32.502 -1884.650490 -1896.159633 -1906.828541 -1756.011773
95430    gdb_95431                OC1CNC=C(C1)C=O       2.72428    1.204200    0.858650   6.7049   79.82 -0.2097 -0.0207  0.1890  1296.1603  0.148693 -439.116069 -439.107428 -439.106484 -439.149344  32.380 -1769.550907 -1780.126316 -1790.202228 -1647.297721
95431    gdb_95432                CC(=O)C1=CCCC1O       2.57872    1.400840    0.949780   3.7754   79.66 -0.2486 -0.0583  0.1904  1242.4293  0.158842 -423.067699 -423.058714 -423.057770 -423.101791  33.244 -1887.802468 -1899.051194 -1909.720103 -1759.684583
95432    gdb_95433                CC(=O)C1=CNCC1O       2.61851    1.376210    0.968410   5.3165   78.86 -0.2057 -0.0204  0.1853  1209.9549  0.146855 -439.113510 -439.104159 -439.103215 -439.148087  33.751 -1767.945112 -1778.074989 -1788.150901 -1646.508942
95433    gdb_95434                CC1CCC=C1C(C)=O       2.57702    1.316340    0.964470   3.0511   86.29 -0.2406 -0.0467  0.1940  1290.2155  0.181936 -387.139115 -387.129604 -387.128659 -387.173699  35.071 -2068.949884 -2081.646273 -2093.500546 -1928.025795
95434    gdb_95435                CC1CCC=C1C(N)=O       2.52163    1.356430    0.967830   3.3805   82.47 -0.2438 -0.0234  0.2204  1257.1473  0.171774 -403.208440 -403.199289 -403.198344 -403.242426  34.559 -1963.847774 -1975.880886 -1987.142163 -1828.925809
95435    gdb_95436                CC1CNC=C1C(C)=O       2.48798    1.373710    0.936030   4.2658   85.59 -0.1987 -0.0215  0.1771  1271.4986  0.170955 -403.186486 -403.177141 -403.176197 -403.220802  34.575 -1950.071441 -1961.982817 -1973.244721 -1815.356554
95436    gdb_95437                CC1CNC=C1C(N)=O       2.55764    1.375970    0.953880   3.9357   81.20 -0.1971 -0.0041  0.1930  1234.0837  0.160755 -419.255961 -419.246911 -419.245967 -419.289855  34.003 -1845.063458 -1856.270768 -1866.939676 -1716.461136
95437    gdb_95438        CC1[NH2+]CC=C1C([O-])=O       2.60967    1.395250    0.968510  14.4512   76.99 -0.1743 -0.0162  0.1581  1200.4065  0.148863 -439.067423 -439.058781 -439.057837 -439.101340  31.741 -1739.025104 -1749.599886 -1759.675798 -1617.174779
95438    gdb_95439                CC1OCC=C1C(C)=O       2.65726    1.347410    0.959140   3.2533   79.77 -0.2410 -0.0575  0.1836  1245.6273  0.157450 -423.059526 -423.050141 -423.049197 -423.094332  33.636 -1882.673837 -1893.671560 -1904.340468 -1755.003994
95439    gdb_95440                CC1OCC=C1C(N)=O       2.70081    1.347300    0.982990   3.9687   75.69 -0.2388 -0.0362  0.2026  1204.7737  0.147299 -439.128627 -439.119567 -439.118623 -439.162894  33.164 -1777.431165 -1787.743648 -1797.819560 -1655.800468
95440    gdb_95441                CN1CCN=C1C(C)=O       2.56120    1.482760    0.974310   2.1367   79.79 -0.2141 -0.0541  0.1600  1221.9686  0.158818 -419.239376 -419.229919 -419.228975 -419.274430  33.324 -1834.656221 -1845.608135 -1856.277044 -1706.781809
95441    gdb_95442                CN1CCN=C1C(N)=O       2.61151    1.516150    0.983370   1.8503   75.86 -0.2107 -0.0268  0.1839  1181.8222  0.148969 -435.315117 -435.306047 -435.305102 -435.349491  32.633 -1733.580209 -1743.885789 -1753.961074 -1611.656465
95442    gdb_95443                NC(=O)C1=CCCC1O       2.58425    1.415540    0.952490   3.1560   75.52 -0.2385 -0.0264  0.2122  1207.5535  0.148968 -439.138128 -439.129560 -439.128616 -439.171525  32.608 -1783.393128 -1794.014346 -1804.090258 -1661.216498
95443    gdb_95444                NC(=O)C1=CNCC1O       2.64973    1.415770    0.965650   4.1807   74.10 -0.2089 -0.0092  0.1997  1175.3364  0.137775 -455.187550 -455.178984 -455.178040 -455.220982  32.319 -1665.801707 -1675.534999 -1685.017915 -1550.024414
95444    gdb_95445        [NH3+]C1CCC=C1C([O-])=O       2.58673    1.432710    0.956720   6.5076   75.02 -0.2474 -0.0316  0.2158  1199.9229  0.149921 -439.140000 -439.131866 -439.130922 -439.172903  31.065 -1784.567825 -1795.461381 -1805.537293 -1662.081206
95445    gdb_95446        [NH3+]C1CNC=C1C([O-])=O       2.72160    1.408590    0.986870   7.4064   73.13 -0.2120 -0.0131  0.1989  1160.1573  0.138631 -455.187091 -455.178866 -455.177922 -455.220102  31.031 -1665.513680 -1675.460953 -1684.943869 -1549.472206
95446    gdb_95447                 CC1CCC=C1C1CC1       2.83171    1.210790    0.957380   0.2937   92.03 -0.2188  0.0298  0.2487  1335.7612  0.206805 -351.164082 -351.154906 -351.153962 -351.198645  35.070 -2220.950134 -2235.634472 -2248.675364 -2066.897929
95447    gdb_95448                 CC1CCC=C1C1CN1       2.82560    1.166090    0.959970   1.6906   88.67 -0.2229  0.0209  0.2438  1330.0103  0.195823 -367.203825 -367.194852 -367.193908 -367.238121  34.008 -2097.285053 -2111.207595 -2123.655491 -1949.442677
95448    gdb_95449                 CC1CCC=C1C1CO1       2.89499    1.222140    1.009510   1.7115   85.68 -0.2329  0.0103  0.2432  1262.4361  0.183121 -387.085699 -387.076941 -387.075997 -387.119308  33.262 -2035.430863 -2048.599767 -2060.454667 -1893.894953
95449    gdb_95450                 CC1OCC=C1C1CC1       2.90888    1.234580    0.954430   1.8204   85.44 -0.2213  0.0207  0.2420  1290.4139  0.182539 -387.086392 -387.077428 -387.076484 -387.120851  33.560 -2035.865727 -2048.905364 -2060.760264 -1894.863199
95450    gdb_95451                 CC1OCC=C1C1CN1       2.91984    1.198430    0.950490   0.8603   82.03 -0.2290  0.0111  0.2400  1283.6691  0.171410 -403.125468 -403.116637 -403.115693 -403.159965  32.559 -1911.782097 -1924.016013 -1935.277917 -1777.180789
95451    gdb_95452                 CC1OCC=C1C1CO1       3.08050    1.276190    1.004070   2.2624   79.05 -0.2297  0.0034  0.2331  1205.0748  0.158815 -423.006599 -422.998042 -422.997098 -423.040300  31.733 -1849.461668 -1860.978968 -1871.647876 -1721.098427
95452    gdb_95453                 CN1CCN=C1C1CO1       2.86911    1.397450    1.013700   1.8145   77.79 -0.2107  0.0156  0.2263  1191.5777  0.160132 -419.189104 -419.180395 -419.179451 -419.223102  31.406 -1803.110088 -1814.531380 -1825.200288 -1674.573027
95453    gdb_95454                 OC1CCC=C1C1CC1       2.98217    1.232170    1.018270   1.3857   86.35 -0.2250  0.0191  0.2441  1254.7119  0.183764 -387.092266 -387.083566 -387.082621 -387.125824  33.666 -2039.551715 -2052.757014 -2064.611287 -1897.983802
95454    gdb_95455                 OC1CCC=C1C1CN1       3.04553    1.292780    1.003520   2.6937   83.00 -0.2159  0.0140  0.2299  1220.1512  0.172669 -403.130946 -403.122426 -403.121482 -403.164241  32.662 -1915.219591 -1927.648662 -1938.910566 -1779.864018
95455    gdb_95456                 OC1CCC=C1C1CO1       3.10151    1.317650    1.020260   1.8247   78.33 -0.2369  0.0081  0.2450  1186.6796  0.160256 -423.014530 -423.006372 -423.005428 -423.047361  31.445 -1854.438442 -1866.206118 -1876.875026 -1725.529268
95456    gdb_95457                 OC1CCN=C1N1CC1       2.83172    1.437630    1.026480   2.2315   78.75 -0.2287  0.0161  0.2448  1177.0325  0.160346 -419.188689 -419.180128 -419.179184 -419.222183  31.879 -1802.849672 -1814.363835 -1825.032743 -1673.996347
95457    gdb_95458                  CC1CCC=C1CC#C       2.77047    1.163720    0.934760   0.6782   90.23 -0.2334  0.0216  0.2550  1329.6403  0.181800 -349.941976 -349.932557 -349.931613 -349.976370  35.652 -2081.919240 -2094.673988 -2106.528888 -1941.131948
95458    gdb_95459                  CC1CCC=C1CC#N       2.80032    1.171330    0.937210   4.0063   85.18 -0.2495  0.0041  0.2536  1299.5695  0.171606 -366.051134 -366.042094 -366.041150 -366.085381  33.519 -2001.812696 -2013.916089 -2025.177993 -1867.310534
95459    gdb_95460                  CC1OCC=C1CC#C       3.00684    1.160210    0.941140   1.4667   83.42 -0.2306  0.0116  0.2422  1278.8616  0.157426 -385.863136 -385.853825 -385.852880 -385.897833  34.185 -1896.113197 -1907.157983 -1917.826264 -1768.630979
95460    gdb_95461                  CC1OCC=C1CC#N       3.03375    1.167100    0.944140   3.6270   78.45 -0.2437 -0.0064  0.2373  1249.1004  0.147164 -401.971102 -401.962154 -401.961210 -402.005693  32.087 -1815.258663 -1825.642054 -1835.717966 -1694.087302
95461    gdb_95462                  OC1CCC=C1CC#C       3.05034    1.070200    0.854630   1.2898   82.77 -0.2445  0.0173  0.2618  1363.8148  0.158267 -385.870128 -385.860899 -385.859955 -385.904678  34.390 -1900.500740 -1911.596982 -1922.265890 -1772.926278
95462    gdb_95463                  OC1CCC=C1CC#N       2.92038    1.104260    0.840740   3.4688   77.90 -0.2584  0.0034  0.2619  1339.0777  0.148077 -401.978982 -401.970169 -401.969225 -402.013397  32.205 -1820.203434 -1830.671539 -1840.747451 -1698.921632
95463    gdb_95464                  CC1CCC=C1CC=O       2.90994    1.105260    0.880200   2.5908   85.86 -0.2343 -0.0259  0.2085  1360.8578  0.181741 -387.122367 -387.112941 -387.111997 -387.157535  34.420 -2058.440363 -2071.190091 -2083.044991 -1917.882740
95464    gdb_95465                  CC1CCC=C1NC=O       2.90626    1.154540    0.899720   3.6115   83.83 -0.2121  0.0000  0.2121  1328.7375  0.171902 -403.199012 -403.189994 -403.189050 -403.233158  33.452 -1957.931619 -1970.048190 -1981.310094 -1823.110055
95465    gdb_95466                  CC1OCC=C1CC=O       3.09594    1.108510    0.896560   2.5656   79.06 -0.2355 -0.0341  0.2014  1303.7711  0.157376 -423.043214 -423.033904 -423.032960 -423.078589  32.973 -1872.437910 -1883.482696 -1894.151604 -1745.125119
95466    gdb_95467                  CC1OCC=C1NC=O       3.02339    1.178020    0.891110   2.9462   77.14 -0.2207 -0.0093  0.2114  1284.4794  0.147447 -439.119331 -439.110477 -439.109533 -439.153491  32.060 -1771.597842 -1782.039591 -1792.115503 -1649.900001
95467    gdb_95468                  CN1CCN=C1NC=O       2.93815    1.366530    1.037360   1.9199   76.08 -0.2034 -0.0033  0.2000  1164.4541  0.149014 -435.301211 -435.292268 -435.291324 -435.335477  31.535 -1724.854069 -1735.239343 -1745.315255 -1602.862554
95468    gdb_95469                  OC1CCC=C1CC=O       2.70634    1.298800    1.050430   3.0934   78.20 -0.2384 -0.0322  0.2062  1197.5686  0.158819 -423.052783 -423.044038 -423.043094 -423.086502  32.588 -1878.442544 -1889.841872 -1900.510780 -1750.090598
95469    gdb_95470                  OC1CCC=C1NC=O       2.81767    1.215500    0.879310   2.5882   77.08 -0.2200 -0.0054  0.2147  1287.1451  0.148819 -439.127981 -439.119462 -439.118517 -439.161521  31.801 -1777.025794 -1787.677760 -1797.753044 -1654.938898
95470    gdb_95471                  OC1CCN=C1NC=O       2.91003    1.223130    0.887710   5.8904   73.20 -0.2414 -0.0151  0.2263  1264.0323  0.136815 -455.179108 -455.170532 -455.169588 -455.212926  31.121 -1660.504276 -1670.231293 -1679.714209 -1544.969201
95471    gdb_95472                 CC1CCC=C2CCC12       2.42039    1.640920    1.200930   0.2643   91.55 -0.2247  0.0305  0.2552  1147.1606  0.208306 -351.164300 -351.156037 -351.155093 -351.196573  33.700 -2221.086931 -2236.344185 -2249.385077 -2065.597731
95472    gdb_95473                 CC1CCC=C2COC12       2.48706    1.691800    1.255070   1.6891   83.77 -0.2333  0.0181  0.2514  1082.7927  0.184393 -387.082005 -387.073924 -387.072980 -387.114182  32.101 -2033.112845 -2046.706572 -2058.561472 -1890.678342
95473    gdb_95474                 CC1CCN=C2OCC12       2.46967    1.744240    1.270980   3.7072   78.72 -0.2405  0.0296  0.2701  1055.5966  0.173556 -403.151563 -403.143703 -403.142759 -403.183632  30.970 -1928.156944 -1941.000171 -1952.262075 -1792.032045
95474    gdb_95475                 CC1OCC=C2CCC12       2.56857    1.660640    1.234710   1.4084   84.59 -0.2324  0.0237  0.2561  1090.7626  0.184145 -387.081412 -387.073367 -387.072423 -387.113550  32.296 -2032.740732 -2046.357050 -2058.211950 -1890.281756
95475    gdb_95476                 CC1OCC=C2COC12       2.63037    1.718160    1.292100   1.6650   76.96 -0.2395  0.0096  0.2491  1026.8039  0.160097 -422.997632 -422.989747 -422.988803 -423.029715  30.728 -1843.834795 -1855.773781 -1866.442689 -1714.456244
95476    gdb_95477                 CN1CCN=C2OCC12       2.39098    1.856370    1.106070   3.8183   77.10 -0.2299  0.0240  0.2539  1095.5717  0.161498 -419.183199 -419.175461 -419.174517 -419.215199  30.098 -1799.404648 -1811.435250 -1822.104158 -1669.613824
95477    gdb_95478                 OC1CCC=C2CCC12       2.53793    1.661160    1.237960   1.3806   84.61 -0.2346  0.0203  0.2549  1088.7757  0.184906 -387.092572 -387.084634 -387.083689 -387.124592  32.318 -2039.743732 -2053.427194 -2065.281466 -1897.210711
95478    gdb_95479                 OC1CCC=C2COC12       2.62558    1.730690    1.290920   1.7172   76.98 -0.2407  0.0138  0.2545  1024.6550  0.161128 -423.010284 -423.002608 -423.001663 -423.042119  30.506 -1851.774039 -1863.844175 -1874.512455 -1722.239866
95479    gdb_95480                 OC1CCN=C2OCC12       2.58154    1.777370    1.313370   2.8899   71.82 -0.2500  0.0211  0.2711   997.4286  0.150105 -439.078572 -439.071010 -439.070065 -439.110502  29.599 -1746.021202 -1757.273694 -1767.348978 -1622.924017
95480    gdb_95481                CC1CC(=O)C=CCO1       2.26195    1.538170    0.961990   3.1111   79.93 -0.2409 -0.0522  0.1887  1221.7564  0.159212 -423.051657 -423.043086 -423.042141 -423.085222  32.271 -1877.735969 -1889.244484 -1899.912764 -1749.287387
95481    gdb_95482                CC1CCC=CC(=O)C1       2.07473    1.519650    0.920770   3.7022   86.37 -0.2362 -0.0463  0.1900  1295.9474  0.183675 -387.129761 -387.120966 -387.120022 -387.163603  33.600 -2063.080165 -2076.225851 -2088.080751 -1921.690464
95482    gdb_95483                CC1CCC=CC(=O)N1       2.07854    1.626060    0.965150   4.4932   82.99 -0.2359 -0.0237  0.2122  1239.5022  0.172884 -403.199679 -403.191049 -403.190104 -403.233086  33.101 -1958.350167 -1970.710212 -1981.971489 -1823.064875
95483    gdb_95484                CC1CCC=CC(=O)O1       2.08092    1.700070    1.006390   4.9965   79.14 -0.2571 -0.0367  0.2204  1193.9983  0.160065 -423.075205 -423.066806 -423.065862 -423.108298  31.941 -1892.512551 -1904.128997 -1914.797905 -1763.767784
95484    gdb_95485                CC1CNC=CC(=N)O1       2.12430    1.744600    1.008840   5.6557   82.99 -0.2004 -0.0054  0.1950  1182.5983  0.161145 -419.223927 -419.215291 -419.214346 -419.257222  32.823 -1824.961834 -1836.428934 -1847.097214 -1695.983635
95485    gdb_95486                CC1CNC=CC(=O)C1       2.22642    1.533120    1.000310   2.7282   81.69 -0.2360 -0.0524  0.1837  1214.1289  0.172093 -403.165035 -403.156327 -403.155382 -403.198436  33.293 -1936.610746 -1948.921845 -1960.183121 -1801.321688
95486    gdb_95487                CC1CNC=CC(=O)N1       2.13644    1.657770    0.975170   5.9769   80.57 -0.2067 -0.0030  0.2037  1204.5693  0.161664 -419.253603 -419.244864 -419.243920 -419.287014  33.084 -1843.583791 -1854.986257 -1865.655166 -1714.678383
95487    gdb_95488                CC1CNC=CC(=O)O1       2.26066    1.693820    1.090400   3.6527   74.24 -0.2480 -0.0442  0.2038  1120.6350  0.148566 -439.109362 -439.101029 -439.100085 -439.142208  31.555 -1765.342204 -1776.110886 -1786.186798 -1642.819817
95488    gdb_95489                CC1OCC=CC(=N)O1       2.25091    1.728920    1.031370   3.2493   78.45 -0.2460 -0.0325  0.2135  1151.3669  0.148300 -439.102161 -439.093931 -439.092986 -439.135094  31.214 -1760.823512 -1771.656827 -1781.732112 -1638.355718
95489    gdb_95490                CC1OCC=CC(=O)O1       2.26468    1.726590    1.043270   4.7657   72.31 -0.2650 -0.0459  0.2191  1127.1089  0.135928 -459.001687 -458.993577 -458.992633 -459.034532  30.363 -1710.046111 -1720.066175 -1729.549091 -1594.260661
95490    gdb_95491                CN1CCC=CC(=O)C1       2.16516    1.582430    0.974070   3.7003   83.86 -0.2186 -0.0482  0.1705  1232.4564  0.171816 -403.160433 -403.151770 -403.150826 -403.194190  32.658 -1933.722949 -1946.062286 -1957.324190 -1798.657285
95491    gdb_95492                OC1CCC=CC(=O)C1       2.11597    1.527640    0.925970   2.5331   79.18 -0.2405 -0.0516  0.1888  1240.2824  0.160207 -423.054602 -423.046087 -423.045143 -423.088161  32.366 -1879.583983 -1891.127638 -1901.796546 -1751.131635
95492    gdb_95493                OC1CNC=CC(=O)C1       2.24966    1.551040    1.003410   3.3426   74.38 -0.2354 -0.0572  0.1781  1162.2692  0.148388 -439.087438 -439.078893 -439.077949 -439.120845  32.195 -1751.584697 -1762.220347 -1772.296259 -1629.414342
95493    gdb_95494                CC1=CC(O)CCC=C1       2.04652    1.519570    0.913480   1.5357   88.84 -0.2139 -0.0240  0.1899  1310.8505  0.183300 -387.107329 -387.098288 -387.097343 -387.141268  34.856 -2049.003883 -2061.995202 -2073.849474 -1907.675051
95494    gdb_95495                CC1CCC=CC(C)=C1       2.03928    1.503900    0.918850   0.4095   96.19 -0.2073 -0.0131  0.1942  1358.5945  0.206710 -351.182393 -351.173116 -351.172172 -351.216248  36.081 -2232.440451 -2247.061411 -2260.102303 -2077.943970
95495    gdb_95496                CC1OCC=CC(C)=C1       2.23286    1.513450    0.958620   1.0649   89.30 -0.2132 -0.0204  0.1928  1286.2293  0.182258 -387.102255 -387.093225 -387.092281 -387.135726  34.717 -2045.819902 -2058.818123 -2070.673023 -1904.197396
95496    gdb_95497                 CC1CC(C)C=CCO1       2.16432    1.439240    0.918170   1.1538   88.57 -0.2404  0.0209  0.2612  1348.3652  0.205925 -388.301210 -388.291790 -388.290846 -388.335693  36.163 -2170.323335 -2184.853934 -2197.894826 -2015.964906
95497    gdb_95498                 CC1CC(O)C=CCO1       2.19551    1.461440    0.929130   1.8654   80.40 -0.2434  0.0066  0.2500  1284.4808  0.182267 -424.224404 -424.215275 -424.214331 -424.258309  35.070 -1985.793646 -1998.729117 -2010.584017 -1844.187455
95498    gdb_95499                 CC1CC(O)CCC=C1       2.03985    1.448820    0.906660   1.4020   87.44 -0.2378  0.0204  0.2583  1346.1355  0.206846 -388.306739 -388.297482 -388.296538 -388.340348  36.375 -2173.792832 -2188.425715 -2201.466607 -2018.885961
95499    gdb_95500                 CC1CC(O)COC=N1       2.19055    1.495550    0.936020   1.9415   76.85 -0.2449  0.0126  0.2575  1256.9734  0.171219 -440.288771 -440.279753 -440.278809 -440.322787  33.957 -1877.580347 -1889.696290 -1900.958194 -1742.421183
95500    gdb_95501                 CC1CCC=CC(C)C1       2.01717    1.429940    0.899300   0.2678   94.61 -0.2334  0.0241  0.2575  1404.3800  0.230088 -352.381272 -352.371688 -352.370744 -352.415256  37.697 -2356.896194 -2373.101614 -2387.328498 -2189.109700
95501    gdb_95502                 CC1CCC=CC(C)O1       1.98309    1.615850    0.946480   1.0939   88.14 -0.2376  0.0150  0.2527  1318.1288  0.205705 -388.305659 -388.296234 -388.295289 -388.340153  36.365 -2173.115123 -2187.642584 -2200.682848 -2018.763596
95502    gdb_95503                 CC1CCC=CC(O)C1       2.03569    1.449310    0.907210   1.3989   87.07 -0.2382  0.0174  0.2556  1345.5776  0.206695 -388.305401 -388.296142 -388.295198 -388.338982  36.435 -2172.953225 -2187.584853 -2200.625745 -2018.028783
95503    gdb_95504                 CC1COC=NC(C)C1       2.16903    1.475890    0.928590   2.1617   84.02 -0.2399  0.0170  0.2569  1313.9177  0.194724 -404.365639 -404.356337 -404.355392 -404.399963  35.184 -2062.148941 -2075.864405 -2088.311674 -1914.068112
95504    gdb_95505                 CC1OCC=CC(C)O1       2.15022    1.613810    0.986330   1.8149   81.98 -0.2451  0.0170  0.2621  1251.8859  0.181754 -424.232877 -424.223717 -424.222773 -424.266817  34.688 -1991.110530 -2004.026548 -2015.881448 -1849.526302
95505    gdb_95506                 OC1CCC=CC(O)C1       2.06179    1.466610    0.915080   2.7796   79.92 -0.2421  0.0137  0.2558  1287.4873  0.183053 -424.230207 -424.221174 -424.220230 -424.263652  35.275 -1989.435081 -2002.430792 -2014.285692 -1847.540236
95506    gdb_95507                 CC1(C)C=CCCC1O       2.14019    1.614170    1.183180   1.4539   87.15 -0.2387  0.0296  0.2682  1175.3267  0.205786 -388.314565 -388.305060 -388.304116 -388.347886  37.594 -2178.703718 -2193.180978 -2206.221870 -2023.616124
95507    gdb_95508                 CC1(C)N=COCC1O       2.25852    1.649990    1.396470   1.4299   75.06 -0.2453  0.0193  0.2646  1050.6536  0.170533 -440.301459 -440.292278 -440.291334 -440.334997  34.947 -1885.542181 -1897.555841 -1908.817745 -1750.083068
95508    gdb_95509                 CC1(O)C=CCCC1O       2.19449    1.636220    1.198230   2.3369   79.60 -0.2413  0.0240  0.2653  1125.9720  0.182269 -424.243772 -424.234587 -424.233643 -424.276835  36.335 -1997.947240 -2010.847570 -2022.702470 -1855.812687
95509    gdb_95510                 CC1CCC=CC1(C)C       2.05730    1.600800    1.158380   0.2209   94.06 -0.2357  0.0326  0.2682  1232.1086  0.229479 -352.386506 -352.376871 -352.375927 -352.419909  38.672 -2360.180576 -2376.353993 -2390.580877 -2192.029499
95510    gdb_95511                 CC1CCC=CC1(C)O       2.14400    1.569750    1.327360   1.2273   86.51 -0.2434  0.0149  0.2582  1140.7058  0.205689 -388.314660 -388.305171 -388.304227 -388.347936  37.640 -2178.763331 -2193.250632 -2206.291524 -2023.647499
95511    gdb_95512                 CC1COC=NC1(C)C       2.19050    1.632740    1.367300   1.9288   82.00 -0.2432  0.0297  0.2729  1100.4534  0.194489 -404.373900 -404.364719 -404.363775 -404.407051  35.906 -2067.332793 -2081.124186 -2093.572082 -1918.515896
95512    gdb_95513                 CC1OCC=CC1(C)C       2.10329    1.692960    1.215910   1.0161   87.36 -0.2414  0.0249  0.2662  1163.0583  0.205088 -388.308670 -388.299186 -388.298242 -388.341992  37.317 -2175.004552 -2189.494990 -2202.535882 -2019.917586
95513    gdb_95514                 CC1OCC=CC1(C)O       2.16260    1.709140    1.229710   1.5791   80.27 -0.2477  0.0186  0.2663  1115.4900  0.181176 -424.236416 -424.227075 -424.226131 -424.269642  36.362 -1993.331284 -2006.133723 -2017.988623 -1851.299015
95514    gdb_95515                 CC1CCC=CC11CC1       2.41353    1.537380    1.240570   0.2426   91.63 -0.2210  0.0309  0.2519  1153.5820  0.207663 -351.168447 -351.159912 -351.158968 -351.200967  34.761 -2223.689211 -2238.775782 -2251.816674 -2068.355005
95515    gdb_95516                 CC1CCC=CC11CN1       2.43639    1.550810    1.244080   1.7288   87.71 -0.2298  0.0232  0.2531  1130.4272  0.196333 -367.208863 -367.200452 -367.199507 -367.241356  33.879 -2100.446443 -2114.721645 -2127.168914 -1951.472669
95516    gdb_95517                 CC1CCC=CC11CO1       2.43913    1.569530    1.245970   1.8648   84.18 -0.2408  0.0107  0.2514  1112.2873  0.183526 -387.093857 -387.085500 -387.084556 -387.126407  33.193 -2040.550081 -2053.970616 -2065.825516 -1898.349639
95517    gdb_95518                 CC1COC=NC11CC1       2.53026    1.622540    1.306710   1.9449   79.94 -0.2315  0.0254  0.2569  1062.4661  0.172268 -403.155527 -403.147305 -403.146361 -403.188016  32.207 -1930.644390 -1943.260459 -1954.522363 -1794.783044
95518    gdb_95519                 CC1OCC=CC11CC1       2.51760    1.578220    1.277380   1.1750   84.84 -0.2282  0.0234  0.2516  1098.6348  0.183365 -387.086081 -387.077735 -387.076791 -387.118496  33.400 -2035.670571 -2049.098009 -2060.952909 -1893.385416
95519    gdb_95520                 CC1OCC=CC11CN1       2.53919    1.593840    1.282100   1.8034   80.92 -0.2382  0.0155  0.2536  1075.3921  0.172036 -403.125942 -403.117735 -403.116791 -403.158304  32.495 -1912.079536 -1924.705017 -1935.966921 -1776.138497
95520    gdb_95521                 CC1OCC=CC11CO1       2.54524    1.612890    1.274700   2.6653   77.37 -0.2413  0.0028  0.2441  1060.1302  0.159262 -423.009684 -423.001553 -423.000609 -423.042048  31.785 -1851.397534 -1863.182153 -1873.851061 -1722.195313
95521    gdb_95522                 OC1CCC=CC11CC1       2.50355    1.552340    1.252390   1.3709   84.84 -0.2293  0.0216  0.2509  1106.7719  0.183994 -387.096102 -387.087678 -387.086734 -387.128743  33.666 -2041.958839 -2055.337331 -2067.192231 -1899.815500
95522    gdb_95523                 OC1CCC=CC11CN1       2.52475    1.564160    1.258730   0.8392   80.97 -0.2365  0.0131  0.2497  1083.3032  0.172754 -403.135448 -403.127188 -403.126243 -403.168006  32.725 -1918.044637 -1930.636860 -1941.898137 -1782.226589
95523    gdb_95524                 OC1CCC=CC11CO1       2.52236    1.581750    1.262600   2.0074   77.39 -0.2483  0.0005  0.2488  1065.0636  0.159964 -423.019024 -423.010838 -423.009894 -423.051628  32.017 -1857.258468 -1869.008574 -1879.677482 -1728.206849
95524    gdb_95525                 OC1COC=NC11CC1       2.60174    1.642790    1.309160   1.1460   73.23 -0.2399  0.0163  0.2562  1020.2579  0.148663 -439.080730 -439.072620 -439.071676 -439.113428  31.048 -1747.375367 -1758.283983 -1768.359895 -1624.760108
95525    gdb_95526                  CC1CCC=CC1C#C       2.16389    1.545330    1.119000   0.7155   89.55 -0.2424  0.0198  0.2622  1190.4806  0.182836 -349.944096 -349.935139 -349.934195 -349.977331  35.073 -2083.249559 -2096.294216 -2108.149116 -1941.734984
95526    gdb_95527                  CC1CCC=CC1C#N       2.18587    1.556900    1.126250   4.1023   84.12 -0.2624  0.0017  0.2641  1163.1222  0.172613 -366.053549 -366.044946 -366.044002 -366.086662  32.955 -2003.328130 -2015.705745 -2026.967649 -1868.114373
95527    gdb_95528                  CC1COC=NC1C#C       2.20294    1.657140    1.204600   2.2463   77.55 -0.2487  0.0174  0.2661  1087.9196  0.147825 -401.927690 -401.919129 -401.918185 -401.960753  32.335 -1788.017242 -1798.643479 -1808.719391 -1665.887048
95528    gdb_95529                  CC1COC=NC1C#N       2.24102    1.665470    1.207380   4.2228   72.40 -0.2711 -0.0017  0.2694  1062.6958  0.137559 -418.035134 -418.026925 -418.025981 -418.068050  30.261 -1706.835148 -1716.793088 -1726.276004 -1590.990084
95529    gdb_95530                  CC1OCC=CC1C#C       2.24985    1.610270    1.149760   1.3339   83.13 -0.2420  0.0130  0.2551  1132.8384  0.158539 -385.862811 -385.854074 -385.853130 -385.895939  33.601 -1895.909257 -1907.314233 -1917.983141 -1767.442477
95530    gdb_95531                  CC1OCC=CC1C#N       2.26359    1.629130    1.161390   4.5557   77.76 -0.2647 -0.0056  0.2591  1103.9367  0.148293 -401.971560 -401.963188 -401.962244 -402.004534  31.486 -1815.546062 -1826.290898 -1836.366810 -1693.360019
95531    gdb_95532                  CN1CCC=CC1C#N       2.52881    1.490520    1.014450   4.3810   82.06 -0.2344  0.0004  0.2348  1182.4897  0.160560 -382.082023 -382.073554 -382.072610 -382.115079  32.084 -1872.591650 -1884.164171 -1894.833079 -1743.719499
95532    gdb_95533                  OC1CCC=CC1C#C       2.26849    1.544080    1.140010   1.4763   82.26 -0.2498  0.0121  0.2619  1134.8746  0.159583 -385.871565 -385.862984 -385.862040 -385.904470  33.620 -1901.402471 -1912.905338 -1923.574246 -1772.795756
95533    gdb_95534                  OC1CCC=CC1C#N       2.23233    1.576780    1.141360   4.6217   77.21 -0.2676 -0.0027  0.2650  1112.8502  0.148967 -401.976620 -401.968244 -401.967300 -402.009604  31.768 -1818.721257 -1829.463584 -1839.539496 -1696.541490
95534    gdb_95535                  OC1CNC=NC1C#N       2.18339    1.726010    1.250400   5.2528   69.56 -0.2415  0.0099  0.2514  1024.1020  0.126021 -434.082398 -434.073941 -434.072997 -434.115614  30.766 -1587.889562 -1596.802700 -1605.692620 -1478.610124
95535    gdb_95536                  OC1COC=NC1C#C       2.25106    1.678020    1.226270   2.7710   70.76 -0.2508  0.0138  0.2646  1037.3876  0.124078 -437.847547 -437.839176 -437.838232 -437.880486  31.227 -1601.393555 -1610.361286 -1619.251206 -1492.300488
95536    gdb_95537                  CC1CCC=CC1C=O       2.25553    1.445520    1.010990   3.0635   84.97 -0.2362 -0.0272  0.2090  1235.9832  0.182825 -387.121927 -387.112939 -387.111995 -387.155883  33.923 -2058.164259 -2071.188836 -2083.043736 -1916.846095
95537    gdb_95538                  CC1CCC=CN1C=O       2.66187    1.361280    1.059570   3.9221   84.01 -0.2145 -0.0007  0.2138  1192.5100  0.172635 -403.200837 -403.192325 -403.191381 -403.233896  32.571 -1959.076823 -1971.510914 -1982.772818 -1823.573157
95538    gdb_95539                  CC1COC=NC1C=O       2.96418    1.365930    1.103170   2.3585   72.04 -0.2472 -0.0288  0.2185  1112.1410  0.147699 -439.107701 -439.099217 -439.098273 -439.140980  31.137 -1764.299912 -1774.973840 -1785.049752 -1642.049236
95539    gdb_95540                  CC1OCC=CC1C=O       2.29226    1.530020    1.068390   2.9989   78.37 -0.2380 -0.0296  0.2084  1161.9164  0.158590 -423.042784 -423.034060 -423.033116 -423.076402  32.447 -1872.168081 -1883.580588 -1894.249496 -1743.752757
95540    gdb_95541                  CN1CCC=CC1C=O       2.45268    1.437350    0.975090   3.0115   82.84 -0.2232 -0.0294  0.1938  1227.9889  0.170861 -403.156400 -403.147544 -403.146600 -403.190271  32.991 -1931.192205 -1943.410433 -1954.672337 -1796.198077
95541    gdb_95542                  OC1CCC=CC1C=O       2.79218    1.360840    1.093030   2.9941   76.76 -0.2486 -0.0193  0.2293  1146.9224  0.159411 -423.049695 -423.041122 -423.040178 -423.083050  32.392 -1876.504796 -1888.012056 -1898.680964 -1747.924437
95542    gdb_95543                  OC1COC=NC1C=O       3.05852    1.456520    1.149050   2.4677   65.54 -0.2541 -0.0419  0.2122  1042.7537  0.124852 -475.035566 -475.027698 -475.026754 -475.068236  29.091 -1582.701317 -1591.984058 -1600.873978 -1473.183427
95543    gdb_95544                 CC1CCC=CC2CC12       2.27961    1.628580    1.068180   0.3626   91.51 -0.2236  0.0273  0.2509  1212.9297  0.208314 -351.159743 -351.151230 -351.150286 -351.192623  34.257 -2218.227372 -2233.327749 -2246.368641 -2063.119070
95544    gdb_95545                 CC1CCC=CC2NC12       2.34521    1.621190    1.198920   1.3252   86.94 -0.2179  0.0162  0.2341  1143.7099  0.196882 -367.196480 -367.188077 -367.187133 -367.229121  33.550 -2092.675999 -2106.956221 -2119.404117 -1943.795096
95545    gdb_95546                 CC1CCC=CC2OC12       2.39972    1.632060    1.214430   1.5633   83.12 -0.2336  0.0035  0.2371  1119.1190  0.184141 -387.081567 -387.073298 -387.072354 -387.114072  32.746 -2032.837996 -2046.313752 -2058.168652 -1890.609316
95546    gdb_95547                 CC1COC=NC2CC12       2.42098    1.710580    1.131390   2.2983   80.15 -0.2296  0.0220  0.2515  1113.3591  0.172893 -403.141654 -403.133536 -403.132591 -403.174261  31.773 -1921.938958 -1934.620287 -1945.881564 -1786.151658
95547    gdb_95548                 CC1OCC=CC2CC12       2.37867    1.733920    1.143200   1.0000   84.94 -0.2264  0.0210  0.2474  1130.9185  0.184012 -387.083505 -387.075262 -387.074318 -387.116178  32.751 -2034.054108 -2047.546179 -2059.401079 -1891.930850
95548    gdb_95549                 CC1OCC=CC2NC12       2.42395    1.751700    1.135100   2.2704   81.59 -0.2380  0.0098  0.2479  1114.2315  0.172472 -403.120888 -403.112719 -403.111775 -403.153688  31.941 -1908.908106 -1921.557432 -1932.819336 -1773.241915
95549    gdb_95550                 CC1OCC=CC2OC12       2.46598    1.763350    1.145760   2.5432   77.57 -0.2439 -0.0052  0.2387  1091.8621  0.159617 -423.004016 -422.995896 -422.994952 -423.036976  31.224 -1847.840813 -1859.632334 -1870.301242 -1719.012587
95550    gdb_95551                 OC1CCC=CC2CC12       2.30898    1.655060    1.079340   1.2372   84.38 -0.2276  0.0230  0.2506  1158.0139  0.184773 -387.084280 -387.076004 -387.075060 -387.116993  33.052 -2034.540428 -2048.011791 -2059.866691 -1892.442270
95551    gdb_95552                 OC1CCC=CC2NC12       2.36944    1.632040    1.202370   1.4086   79.60 -0.2236  0.0109  0.2345  1094.3336  0.173484 -403.122246 -403.114120 -403.113176 -403.154665  32.307 -1909.760263 -1922.436572 -1933.698476 -1773.854991
95552    gdb_95553                 OC1CCC=CC2OC12       2.42392    1.643210    1.219110   0.7023   75.80 -0.2400 -0.0021  0.2379  1069.5262  0.160666 -423.006674 -422.998673 -422.997729 -423.038966  31.528 -1849.508731 -1861.374927 -1872.043835 -1720.261330
95553    gdb_95554                 OC1COC=NC2CC12       2.44778    1.738730    1.143510   1.9520   73.16 -0.2364  0.0165  0.2530  1059.9978  0.149344 -439.064289 -439.056427 -439.055483 -439.096696  30.554 -1737.058491 -1748.122730 -1758.198642 -1614.260627
95554    gdb_95555                  CC1=CC=CCCC1O       2.39570    1.500620    0.984700   0.9151   89.39 -0.2069 -0.0162  0.1908  1238.3214  0.183461 -387.106762 -387.097876 -387.096932 -387.140099  34.669 -2048.648085 -2061.736668 -2073.591568 -1906.941493
95555    gdb_95556                  CC1CCC=CC=C1C       2.32696    1.483900    0.975530   0.6631   96.52 -0.2022 -0.0112  0.1910  1292.2560  0.207109 -351.179761 -351.170665 -351.169721 -351.213371  35.792 -2230.788847 -2245.523386 -2258.564278 -2076.138627
95556    gdb_95557                  CC1OCC=CC=C1C       2.37736    1.590720    1.020870   0.9375   89.94 -0.2080 -0.0196  0.1884  1218.3451  0.182586 -387.100453 -387.091564 -387.090620 -387.133733  34.478 -2044.689131 -2057.775831 -2069.630731 -1902.946770
95557    gdb_95558                  CC1CC=CC=CCO1       2.41840    1.505910    1.092840   1.1665   87.15 -0.2255 -0.0227  0.2028  1186.3492  0.183799 -387.090958 -387.082453 -387.081509 -387.123601  33.543 -2038.730933 -2052.058596 -2063.913497 -1896.588849
95558    gdb_95559                  CC1CCC=CC=CC1       2.29813    1.446970    1.054630   0.3949   94.11 -0.2152 -0.0098  0.2053  1253.9790  0.207845 -351.172389 -351.163647 -351.162703 -351.205235  34.961 -2226.162851 -2241.119528 -2254.160420 -2071.033214
95559    gdb_95560                  OC1CCC=CC=CC1       2.33914    1.457940    1.055050   1.1116   86.84 -0.2192 -0.0144  0.2047  1201.4513  0.184418 -387.097228 -387.088740 -387.087796 -387.129873  33.755 -2042.665414 -2056.003746 -2067.858646 -1900.524586
95560    gdb_95561                  CC1CCC=CCC1=O       2.32958    1.565030    1.045280   2.7178   83.81 -0.2269 -0.0114  0.2155  1198.8439  0.183392 -387.126775 -387.117942 -387.116998 -387.160238  33.888 -2061.206423 -2074.328263 -2086.183163 -1919.578896
95561    gdb_95562                  CC1CCC=CNC1=O       2.40006    1.575760    1.018680   2.8619   82.69 -0.2167  0.0008  0.2175  1189.7861  0.173161 -403.203687 -403.195155 -403.194211 -403.236800  32.923 -1960.865224 -1973.286764 -1984.548668 -1825.395443
95562    gdb_95563                  CC1CCN=COC1=O       2.48259    1.610750    1.056750   2.8553   73.81 -0.2606 -0.0200  0.2406  1129.0694  0.148211 -439.127696 -439.119330 -439.118385 -439.160918  31.154 -1776.846954 -1787.594928 -1797.670213 -1654.560510
95563    gdb_95564                  CC1COC=NCC1=O       2.46122    1.599290    1.038390   2.5780   72.89 -0.2399 -0.0234  0.2164  1134.3672  0.147931 -439.107565 -439.099015 -439.098071 -439.141577  31.362 -1764.214571 -1774.847083 -1784.922995 -1642.423859
95564    gdb_95565                  CC1NCC=CCC1=O       2.30679    1.635160    1.086900   2.9431   81.17 -0.2194 -0.0092  0.2102  1155.6760  0.172024 -403.168260 -403.159652 -403.158708 -403.201642  33.141 -1938.634462 -1951.008312 -1962.270216 -1803.333482
95565    gdb_95566                  CC1OCC=CCC1=O       2.32550    1.674950    1.105310   2.2141   77.55 -0.2306 -0.0154  0.2152  1127.0811  0.159152 -423.049071 -423.040540 -423.039596 -423.082482  32.342 -1876.113231 -1887.646846 -1898.315754 -1747.568012
95566    gdb_95567                  CC1OCC=CNC1=O       2.45580    1.687500    1.055590   3.2449   76.26 -0.2221 -0.0088  0.2133  1123.4774  0.148747 -439.121452 -439.113135 -439.112191 -439.154438  31.570 -1772.928788 -1783.707510 -1793.783422 -1650.494252
95567    gdb_95568                  CN1CCC=CCC1=O       2.44954    1.593730    1.051290   3.5659   81.39 -0.2283  0.0055  0.2338  1167.6836  0.172524 -403.183672 -403.174928 -403.173984 -403.217416  32.708 -1948.305631 -1960.594140 -1971.856044 -1813.231809
95568    gdb_95569                  CN1CCC=CNC1=O       2.48632    1.655370    1.061490   2.8863   79.18 -0.2106  0.0203  0.2309  1137.6789  0.162048 -419.256686 -419.248111 -419.247167 -419.290141  31.998 -1845.518402 -1857.023779 -1867.692687 -1716.640603
95569    gdb_95570                  CN1CCN=COC1=O       2.55387    1.710530    1.110850   3.7969   70.64 -0.2483  0.0011  0.2495  1073.0080  0.137101 -455.182635 -455.174249 -455.173305 -455.216207  30.146 -1662.717500 -1672.563744 -1682.046660 -1547.028058
95570    gdb_95571                  NC1CCN=COC1=O       2.49028    1.627350    1.063460   1.7035   70.28 -0.2575 -0.0230  0.2344  1100.3483  0.137425 -455.171969 -455.163625 -455.162681 -455.205296  30.706 -1656.024489 -1665.897088 -1675.380004 -1540.181307
95571    gdb_95572                  OC1CCC=CCC1=O       2.38801    1.587990    1.054640   2.9802   76.74 -0.2448 -0.0269  0.2180  1143.6335  0.160247 -423.056422 -423.048128 -423.047184 -423.089342  32.090 -1880.726049 -1892.408384 -1903.077292 -1751.872724
95572    gdb_95573                  OC1CCC=CNC1=O       2.48057    1.597190    1.029000   3.7021   75.55 -0.2292 -0.0120  0.2172  1134.9581  0.150073 -439.133205 -439.125237 -439.124293 -439.165712  31.085 -1780.303901 -1791.301624 -1801.377536 -1657.568789
95573    gdb_95574                  OC1CCN=COC1=O       2.56356    1.633540    1.063090   2.0040   66.79 -0.2702 -0.0335  0.2368  1076.6568  0.124874 -475.054249 -475.046345 -475.045401 -475.086979  29.564 -1594.425068 -1603.685218 -1612.575138 -1484.944828
95574    gdb_95575                  OC1COC=NCC1=O       2.55475    1.609430    1.050790   1.0219   66.12 -0.2525 -0.0387  0.2138  1081.3488  0.124549 -475.035243 -475.027159 -475.026215 -475.068945  29.589 -1582.498632 -1591.645831 -1600.535751 -1473.628330
95575    gdb_95576                   CC1CC=CCCC1O       2.20040    1.522180    1.093670   1.3837   86.28 -0.2380  0.0199  0.2579  1210.2407  0.207032 -388.305232 -388.295995 -388.295051 -388.338618  36.326 -2172.847176 -2187.492609 -2200.533501 -2017.800370
95576    gdb_95577                   CC1CC=CCOC1C       2.19084    1.577610    1.134050   1.1397   87.00 -0.2410  0.0181  0.2591  1202.8997  0.206107 -388.299638 -388.290245 -388.289301 -388.333737  36.106 -2169.336891 -2183.884432 -2196.925324 -2014.737499
95577    gdb_95578                   CC1CCC=CCC1C       2.15605    1.499740    1.077920   0.2493   93.30 -0.2334  0.0232  0.2566  1268.4382  0.230436 -352.377697 -352.368196 -352.367252 -352.411353  37.573 -2354.652849 -2370.910352 -2385.137236 -2186.660532
95578    gdb_95579                   CC1CCC=CCC1O       2.25253    1.527120    1.108590   1.6651   86.30 -0.2430  0.0100  0.2530  1207.5862  0.207255 -388.307801 -388.298674 -388.297730 -388.341093  36.082 -2174.459247 -2189.173706 -2202.214598 -2019.353455
95579    gdb_95580                   CC1CCN=COC1C       2.27436    1.564110    1.124420   2.3783   82.69 -0.2381  0.0201  0.2582  1181.3225  0.195032 -404.363459 -404.354258 -404.353314 -404.397267  35.096 -2060.780972 -2074.559814 -2087.007710 -1912.376348
95580    gdb_95581                   CC1CN=COCC1O       2.31429    1.579040    1.136330   2.0799   75.42 -0.2445  0.0115  0.2560  1125.2516  0.171668 -440.284559 -440.275598 -440.274654 -440.318068  33.801 -1874.937279 -1887.088990 -1898.350894 -1739.459968
95581    gdb_95582                   CC1COC=NCC1C       2.26240    1.557440    1.122180   2.2770   82.44 -0.2397  0.0157  0.2553  1181.3694  0.195082 -404.359749 -404.350476 -404.349532 -404.393689  35.061 -2058.452913 -2072.186575 -2084.634471 -1910.131121
95582    gdb_95583                   CC1COC=NCC1O       2.38379    1.585400    1.152340   1.4472   75.45 -0.2509  0.0010  0.2519  1121.3393  0.171829 -440.288626 -440.279706 -440.278761 -440.322061  33.685 -1877.489358 -1889.666797 -1900.928074 -1741.965612
95583    gdb_95584                   CC1OC=NCCC1O       2.32980    1.589710    1.141260   2.0106   75.59 -0.2434  0.0148  0.2581  1122.9526  0.171502 -440.288785 -440.279829 -440.278885 -440.322325  33.899 -1877.589132 -1889.743981 -1901.005885 -1742.131274
95584    gdb_95585                   CC1OCC=CCC1O       2.28058    1.598390    1.153890   2.1712   80.07 -0.2459  0.0150  0.2609  1150.8339  0.183089 -424.230087 -424.221195 -424.220251 -424.263563  34.433 -1989.359780 -2002.443970 -2014.298870 -1847.484387
95585    gdb_95586                   OC1CCC=CCC1O       2.29079    1.553520    1.119790   2.4377   78.98 -0.2499  0.0045  0.2544  1150.9554  0.184337 -424.236597 -424.227986 -424.227042 -424.269399  34.344 -1993.444863 -2006.705384 -2018.560284 -1851.146530
95586    gdb_95587                   OC1COC=NCC1O       2.43085    1.618000    1.163960   0.6579   67.97 -0.2583 -0.0091  0.2492  1064.6117  0.148775 -476.215127 -476.206718 -476.205774 -476.248079  31.961 -1695.034841 -1705.755205 -1715.831117 -1572.322946
95587    gdb_95588                  CC1CCC=CCC=C1       2.38411    1.416030    1.048310   0.3836   92.27 -0.2286  0.0157  0.2443  1257.4593  0.207670 -351.160895 -351.151929 -351.150984 -351.194520  35.242 -2218.950263 -2233.766378 -2246.806642 -2064.309455
95588    gdb_95589                  CC1COC=NCC=C1       2.56161    1.474200    1.075240   2.5097   81.46 -0.2318  0.0041  0.2359  1173.3973  0.172620 -403.144759 -403.136232 -403.135288 -403.177979  32.558 -1923.887373 -1936.312051 -1947.573955 -1788.484736
95589    gdb_95590                  CC1OCC=CCC=C1       2.50357    1.514110    1.089140   0.8836   86.08 -0.2306  0.0104  0.2410  1185.0036  0.183277 -387.086661 -387.077991 -387.077047 -387.120135  33.718 -2036.034527 -2049.258651 -2061.113551 -1894.413903
95590    gdb_95591                  OC1CCC=CCC=C1       2.37985    1.436210    1.004170   1.1346   85.41 -0.2348  0.0033  0.2381  1230.2449  0.183908 -387.084379 -387.075519 -387.074575 -387.118519  34.135 -2034.602551 -2047.707449 -2059.562349 -1893.399848
95591    gdb_95592                  OC1COC=NCC=C1       2.56659    1.494790    1.064000   1.6867   74.22 -0.2388 -0.0113  0.2275  1127.5878  0.149182 -439.067824 -439.059539 -439.058595 -439.100952  31.332 -1739.276735 -1750.075538 -1760.151450 -1616.931306
95592    gdb_95593                CC1CCCC(=O)C1=O       2.18214    1.650460    1.024170   4.5212   75.93 -0.2306 -0.0643  0.1663  1180.0489  0.158984 -423.076524 -423.067729 -423.066784 -423.110287  32.687 -1893.340235 -1904.708188 -1915.376469 -1765.015900
95593    gdb_95594                CC1CCNC(=N)C1=O       2.24693    1.698650    1.013340   5.6123   78.62 -0.2325 -0.0441  0.1884  1175.0013  0.160580 -419.241122 -419.232393 -419.231448 -419.274840  32.820 -1835.751852 -1847.160593 -1857.828873 -1707.039088
95594    gdb_95595                CC1CCNC(=O)C1=O       2.13679    1.751360    1.154280   5.9796   72.89 -0.2365 -0.0583  0.1782  1094.7844  0.148915 -439.142911 -439.134377 -439.133433 -439.176522  31.727 -1786.394504 -1797.037056 -1807.112968 -1664.352161
95595    gdb_95596                CC1CCOC(=N)C1=O       2.29903    1.701730    1.020050   4.9798   74.52 -0.2522 -0.0607  0.1915  1151.8096  0.147811 -439.116604 -439.108018 -439.107074 -439.150729  31.692 -1769.886624 -1780.496547 -1790.572459 -1648.166821
95596    gdb_95597                CC1CCOC(=O)C1=O       2.30961    1.696020    1.020910   5.7547   69.12 -0.2548 -0.0748  0.1799  1134.3085  0.135609 -459.015707 -459.007236 -459.006292 -459.049621  30.882 -1718.843787 -1728.637320 -1738.120236 -1603.729144
95597    gdb_95598                CC1CNCC(=O)C1=O       2.21657    1.673390    1.029910   3.8746   73.07 -0.2242 -0.0697  0.1545  1151.9964  0.147728 -439.111467 -439.102733 -439.101789 -439.145261  32.133 -1766.663111 -1777.180162 -1787.256074 -1644.735602
95598    gdb_95599                CC1COCC(=O)C1=O       2.23124    1.712760    1.017220   3.6122   69.04 -0.2398 -0.0861  0.1537  1136.8078  0.134850 -458.988150 -458.979557 -458.978612 -459.022012  31.213 -1701.551522 -1711.268499 -1720.750787 -1586.404248
95599    gdb_95600                CC1NCCC(=O)C1=O       2.24200    1.696770    1.020320   4.8219   72.93 -0.2318 -0.0754  0.1565  1153.5310  0.147511 -439.113334 -439.104677 -439.103733 -439.147151  32.063 -1767.834670 -1778.400039 -1788.475951 -1645.921594
95600    gdb_95601                CC1OCCC(=O)C1=O       2.27848    1.712670    1.029400   3.6443   69.47 -0.2381 -0.0846  0.1535  1129.2062  0.134662 -458.991978 -458.983394 -458.982450 -459.025966  31.293 -1703.953626 -1713.676251 -1723.159167 -1588.885418
95601    gdb_95602                CC1OCOC(=N)C1=O       2.31090    1.779700    1.098910   3.6888   67.32 -0.2584 -0.0743  0.1840  1075.2866  0.124005 -475.040234 -475.032019 -475.031075 -475.073783  30.011 -1585.630529 -1594.695524 -1603.585444 -1476.664219
95602    gdb_95603                CC1OCOC(=O)C1=O       2.34310    1.767010    1.089910   4.6190   62.02 -0.2616 -0.0884  0.1732  1061.7687  0.111743 -494.938319 -494.930192 -494.929247 -494.971803  29.222 -1533.948888 -1542.180551 -1550.476848 -1431.679354
95603    gdb_95604                CN1CCCC(=O)C1=N       2.22546    1.770820    1.026180   4.4342   78.77 -0.2214 -0.0541  0.1673  1158.2589  0.160888 -419.244500 -419.235789 -419.234845 -419.278302  32.122 -1837.871577 -1849.291613 -1859.960521 -1709.211524
95604    gdb_95605                CN1CCCC(=O)C1=O       2.23838    1.761470    1.028580   5.9148   74.46 -0.2381 -0.0566  0.1815  1143.2278  0.148485 -439.140398 -439.131786 -439.130842 -439.174169  31.398 -1784.817574 -1795.411181 -1805.487093 -1662.875632
95605    gdb_95606                CN1CCNC(=N)C1=O       2.31119    1.802300    1.048260   5.3734   75.98 -0.2324 -0.0263  0.2060  1123.3074  0.150579 -435.314339 -435.305886 -435.304942 -435.347585  31.277 -1733.092007 -1743.784760 -1753.860672 -1610.460433
95606    gdb_95607                CN1CCNC(=O)C1=N       2.32062    1.790040    1.045220   5.3813   75.45 -0.2246 -0.0256  0.1990  1123.3313  0.150518 -435.313384 -435.304931 -435.303987 -435.346594  31.336 -1732.492736 -1743.185489 -1753.261401 -1609.838571
95607    gdb_95608                CN1CCNC(=O)C1=O       2.32511    1.775470    1.047580   6.8069   71.24 -0.2421 -0.0317  0.2104  1110.4034  0.137693 -455.207877 -455.199358 -455.198414 -455.241402  30.828 -1678.557082 -1688.319867 -1697.802783 -1562.838147
95608    gdb_95609                CN1CCOC(=N)C1=O       2.36981    1.781460    1.065720   5.9355   72.68 -0.2514 -0.0337  0.2176  1100.9195  0.137168 -455.179973 -455.171545 -455.170601 -455.213486  30.512 -1661.047071 -1670.866959 -1680.349875 -1545.320606
95609    gdb_95610                CN1CCOC(=O)C1=N       2.37657    1.790290    1.059850   5.0620   71.46 -0.2342 -0.0437  0.1905  1098.4220  0.137613 -455.184310 -455.175968 -455.175023 -455.217637  30.315 -1663.768577 -1673.642432 -1683.124720 -1547.925396
95610    gdb_95611                CN1CCOC(=O)C1=O       2.38101    1.774760    1.069940   6.7176   67.25 -0.2581 -0.0476  0.2105  1082.2969  0.124987 -475.079837 -475.071523 -475.070578 -475.113223  29.695 -1610.481768 -1619.484640 -1628.373932 -1501.413174
95611    gdb_95612                OC1CCCC(=O)C1=O       2.22285    1.683730    1.039380   3.5616   69.15 -0.2477 -0.0795  0.1682  1120.9648  0.135811 -459.003369 -458.995135 -458.994191 -459.036415  30.944 -1711.101581 -1721.043834 -1730.526750 -1595.442260
95612    gdb_95613                OC1CCNC(=N)C1=O       2.28868    1.736760    1.033280   5.1353   71.69 -0.2426 -0.0585  0.1840  1113.4375  0.137464 -455.169003 -455.160842 -455.159898 -455.201915  31.051 -1654.163297 -1664.150730 -1673.633646 -1538.059700
95613    gdb_95614                OC1CCNC(=O)C1=O       2.36419    1.684610    1.085470   4.4064   65.62 -0.2450 -0.0686  0.1764  1074.4238  0.125109 -475.066285 -475.058055 -475.057111 -475.100018  30.357 -1601.977766 -1611.033349 -1619.923269 -1493.126918
95614    gdb_95615                OC1CCOC(=N)C1=O       2.35617    1.731400    1.041840   3.9191   67.72 -0.2685 -0.0729  0.1956  1089.7724  0.124655 -475.043366 -475.035348 -475.034404 -475.076357  29.964 -1587.595887 -1596.784502 -1605.674422 -1478.279427
95615    gdb_95616                OC1CCOC(=O)C1=O       2.37120    1.722450    1.040430   4.1694   62.39 -0.2697 -0.0876  0.1821  1073.3202  0.112394 -494.941241 -494.933304 -494.932360 -494.974151  29.206 -1535.782469 -1544.133359 -1552.430283 -1433.152745
95616    gdb_95617                OC1CNCC(=O)C1=O       2.26513    1.702020    1.052710   2.7330   66.70 -0.2361 -0.0818  0.1543  1090.2229  0.124536 -475.038271 -475.030112 -475.029168 -475.071278  30.396 -1584.398729 -1593.498865 -1602.388785 -1475.092309
95617    gdb_95618                OC1COCC(=O)C1=O       2.14863    1.825490    1.177640   2.9441   62.33 -0.2430 -0.0957  0.1472  1025.3309  0.111414 -494.905477 -494.897217 -494.896273 -494.939454  29.732 -1513.340237 -1521.488442 -1529.785366 -1411.380065
95618    gdb_95619                 CC1C(O)CCCC1=O       2.04502    1.744720    1.168380   4.1095   78.25 -0.2314 -0.0058  0.2256  1138.9620  0.182874 -424.269780 -424.260695 -424.259751 -424.303264  34.861 -2014.267494 -2027.230575 -2039.085475 -1872.397122
95619    gdb_95620                 CC1C(O)CCNC1=O       2.10200    1.774870    1.152000   4.8286   75.32 -0.2333  0.0312  0.2645  1118.2799  0.172495 -440.336391 -440.327469 -440.326525 -440.369820  34.021 -1907.462325 -1919.638510 -1930.900414 -1771.934814
95620    gdb_95621                 CC1C(O)CCOC1=N       2.06030    1.829790    1.173000   4.2072   76.30 -0.2520  0.0254  0.2773  1110.2296  0.171852 -440.306180 -440.297308 -440.296364 -440.339551  33.910 -1888.504651 -1900.712211 -1911.974115 -1752.940744
95621    gdb_95622                 CC1C(O)CCOC1=O       2.29286    1.575950    1.078770   4.9053   71.42 -0.2603  0.0121  0.2724  1137.7338  0.159581 -460.204872 -460.195995 -460.195051 -460.238483  33.189 -1837.203907 -1848.519777 -1859.188685 -1708.528167
95622    gdb_95623                 CC1C(O)CNCC1=O       2.07923    1.775290    1.168450   3.8779   74.82 -0.2349 -0.0183  0.2166  1111.7334  0.172029 -440.307721 -440.298987 -440.298043 -440.340976  33.628 -1889.471642 -1901.765798 -1913.027702 -1753.834944
95623    gdb_95624                 CC1C(O)COCC1=O       2.09380    1.786960    1.169750   2.7935   71.13 -0.2406 -0.0282  0.2124  1093.2765  0.159036 -460.183401 -460.174664 -460.173720 -460.216772  33.063 -1823.730662 -1835.134383 -1845.803291 -1694.904319
95624    gdb_95625                 CC1CCCC(=O)C1C       2.11096    1.486570    1.095220   2.9409   85.17 -0.2299 -0.0078  0.2221  1236.3242  0.206640 -388.339938 -388.330587 -388.329643 -388.373682  36.135 -2194.625504 -2209.199400 -2222.240292 -2039.803346
95625    gdb_95626                 CC1CCCC(=O)C1O       2.21099    1.498280    1.137740   1.6915   78.53 -0.2308 -0.0178  0.2130  1176.3891  0.183043 -424.266530 -424.257401 -424.256457 -424.300133  34.917 -2012.228090 -2025.163561 -2037.018461 -1870.432392
95626    gdb_95627                 CC1CCCC(=O)N1C       2.01349    1.762490    1.020790   3.7558   83.35 -0.2316  0.0348  0.2664  1224.1478  0.195786 -404.405848 -404.396668 -404.395724 -404.439746  34.931 -2087.380451 -2101.172471 -2113.620367 -1939.032303
95627    gdb_95628                 CC1CCNC(=O)C1C       2.19284    1.546330    1.052040   3.7294   82.26 -0.2328  0.0353  0.2681  1220.5459  0.196145 -404.408472 -404.399263 -404.398319 -404.442188  35.309 -2089.027034 -2102.800857 -2115.248753 -1940.564680
95628    gdb_95629                 CC1CCNC(=O)C1O       2.27166    1.609900    1.060110   3.3233   75.54 -0.2399  0.0230  0.2629  1166.5866  0.172760 -440.335701 -440.326828 -440.325884 -440.369355  33.788 -1907.029344 -1919.236277 -1930.498181 -1771.643022
95629    gdb_95630                 CC1CCNC(=O)N1C       2.10665    1.779890    1.026390   4.0023   79.98 -0.2256  0.0579  0.2835  1193.9755  0.184700 -420.464898 -420.455756 -420.454812 -420.498756  34.447 -1975.830686 -1988.757371 -2000.612271 -1833.834812
95630    gdb_95631                 CC1CCOC(=N)C1C       2.25718    1.511930    1.100460   3.0628   83.32 -0.2532  0.0247  0.2779  1204.8258  0.195438 -404.378609 -404.369402 -404.368458 -404.412307  35.240 -2070.287733 -2084.062811 -2096.510707 -1921.814083
95631    gdb_95632                 CC1CCOC(=N)C1O       2.35875    1.553640    1.102990   2.2166   76.72 -0.2592  0.0155  0.2747  1156.2231  0.172118 -440.306080 -440.297188 -440.296244 -440.339647  33.782 -1888.441900 -1900.636910 -1911.898814 -1753.000985
95632    gdb_95633                 CC1CCOC(=O)C1C       2.25158    1.547870    1.063810   4.3962   78.25 -0.2545  0.0153  0.2698  1195.6437  0.183281 -424.279657 -424.270593 -424.269649 -424.313395  34.304 -2020.465401 -2033.441659 -2045.296560 -1878.754416
95633    gdb_95634                 CC1CCOC(=O)C1O       2.33981    1.600590    1.074950   3.4210   71.58 -0.2576  0.0026  0.2602  1142.3873  0.159805 -460.205787 -460.197015 -460.196071 -460.239568  32.838 -1837.778078 -1849.159836 -1859.828744 -1709.209014
95634    gdb_95635                 CC1CCOC(=O)N1C       2.11990    1.801280    1.068860   5.1088   76.04 -0.2377  0.0547  0.2923  1156.3026  0.172079 -440.339346 -440.330400 -440.329456 -440.373193  33.231 -1909.316614 -1921.477739 -1932.739643 -1774.051402
95635    gdb_95636                 CC1CNCC(=O)C1C       2.14874    1.511630    1.097280   2.5422   81.71 -0.2099 -0.0134  0.1965  1208.5909  0.195329 -404.374817 -404.365497 -404.364553 -404.408639  35.594 -2067.908219 -2081.612388 -2094.060284 -1919.512380
95636    gdb_95637                 CC1CNCC(=O)C1O       2.25696    1.519910    1.142920   1.4308   75.31 -0.2114 -0.0230  0.1883  1148.1792  0.171825 -440.301116 -440.292055 -440.291111 -440.334727  34.330 -1885.326945 -1897.415906 -1908.677810 -1749.913641
95637    gdb_95638                 CC1CNCC(=O)N1C       2.02805    1.791120    1.029550   3.6826   79.49 -0.2139  0.0315  0.2454  1195.7877  0.184543 -420.442260 -420.433151 -420.432207 -420.476079  34.354 -1961.625137 -1974.572530 -1986.427430 -1819.604790
95638    gdb_95639                 CC1COCC(=O)C1C       2.17947    1.549170    1.080750   2.9141   78.10 -0.2292 -0.0202  0.2090  1191.3469  0.182309 -424.252534 -424.243312 -424.242368 -424.286356  34.768 -2003.445474 -2016.322586 -2028.177486 -1861.787200
95639    gdb_95640                 CC1COCC(=O)C1O       2.29395    1.558720    1.119190   1.8232   71.58 -0.2306 -0.0303  0.2003  1133.0593  0.158899 -460.178181 -460.169236 -460.168292 -460.211793  33.436 -1820.455065 -1831.728264 -1842.397172 -1691.779952
95640    gdb_95641                 CC1COCC(=O)N1C       2.05537    1.817390    1.036570   3.6472   76.26 -0.2343  0.0278  0.2621  1172.1454  0.171704 -440.321259 -440.312270 -440.311326 -440.354948  33.476 -1897.966859 -1910.101000 -1921.362905 -1762.602500
95641    gdb_95642                 CC1N(C)CCCC1=O       2.04684    1.755140    1.010280   2.9026   83.08 -0.2170 -0.0129  0.2041  1224.8213  0.194686 -404.373591 -404.364441 -404.363497 -404.407351  35.082 -2067.138893 -2080.949738 -2093.397634 -1918.704149
95642    gdb_95643                 CC1N(C)CCNC1=O       2.15027    1.727400    1.022640   3.6368   80.15 -0.2217  0.0314  0.2531  1196.7398  0.184187 -420.442766 -420.433721 -420.432777 -420.476520  34.359 -1961.942657 -1974.930210 -1986.785110 -1819.881522
95643    gdb_95644                 CC1N(C)CCOC1=N       2.18272    1.745240    1.024460   3.0048   81.08 -0.2248  0.0231  0.2479  1193.0504  0.183643 -420.411919 -420.402943 -420.401999 -420.445658  34.135 -1942.585886 -1955.616738 -1967.471638 -1800.515339
95644    gdb_95645                 CC1N(C)CCOC1=O       2.19820    1.718240    1.039760   4.2745   76.07 -0.2317  0.0118  0.2435  1171.5896  0.171277 -440.314506 -440.305561 -440.304616 -440.348497  33.346 -1893.729291 -1905.891043 -1917.152319 -1758.554439
95645    gdb_95646                 CC1OCCC(=O)C1C       2.23832    1.521920    1.137810   1.8646   78.75 -0.2370 -0.0146  0.2223  1170.8691  0.182504 -424.262038 -424.252927 -424.251982 -424.295632  34.628 -2009.409320 -2022.356085 -2034.210358 -1867.607974
95646    gdb_95647                 CC1OCCC(=O)C1O       2.32898    1.547240    1.159870   0.5477   72.20 -0.2379 -0.0255  0.2124  1119.4397  0.158759 -460.184524 -460.175625 -460.174680 -460.218024  33.431 -1824.435354 -1835.737419 -1846.405699 -1695.689960
95647    gdb_95648                 CC1OCOC(=N)C1C       2.40103    1.555440    1.140440   2.0772   76.33 -0.2614  0.0166  0.2780  1140.3095  0.171582 -440.306817 -440.297940 -440.296996 -440.340220  33.543 -1888.904374 -1901.108797 -1912.370701 -1753.360547
95648    gdb_95649                 CC1OCOC(=N)C1O       2.00727    1.960880    1.205060   2.0472   68.72 -0.2673  0.0134  0.2807  1055.4783  0.148229 -476.233967 -476.225586 -476.224642 -476.267099  31.897 -1706.857110 -1717.595044 -1727.670956 -1584.258167
95649    gdb_95650                 CC1OCOC(=O)C1C       2.39987    1.583110    1.112590   3.6443   71.37 -0.2632  0.0070  0.2703  1128.2888  0.159381 -460.207510 -460.198760 -460.197816 -460.240950  32.632 -1838.859276 -1850.254840 -1860.923748 -1710.076232
95650    gdb_95651                 CC1OCOC(=O)C1N       2.46279    1.587530    1.130330   2.7691   68.29 -0.2435  0.0013  0.2447  1098.1962  0.148584 -476.252108 -476.243453 -476.242509 -476.285476  32.127 -1718.240751 -1728.806748 -1738.882660 -1595.789900
95651    gdb_95652                 CC1OCOC(=O)C1O       2.02272    1.966210    1.199680   2.8042   63.92 -0.2815 -0.0051  0.2764  1039.8306  0.136024 -496.133519 -496.125261 -496.124317 -496.166634  30.972 -1656.096025 -1666.022590 -1675.505506 -1540.223978
95652    gdb_95653                 NC1C(O)CCOC1=O       2.02015    1.870480    1.218310   4.8635   67.30 -0.2401  0.0169  0.2570  1058.2922  0.148989 -476.251583 -476.242892 -476.241948 -476.285062  32.513 -1717.911309 -1728.454715 -1738.530627 -1595.530111
95653    gdb_95654                 OC1CCCC(=O)C1O       2.25463    1.520810    1.143120   1.9756   71.28 -0.2392 -0.0271  0.2121  1122.5642  0.159937 -460.193246 -460.184572 -460.183628 -460.226426  33.376 -1829.908488 -1841.351742 -1852.020650 -1700.962291
95654    gdb_95655                 OC1CCNC(=O)C1O       2.29872    1.650160    1.067950   2.7611   68.12 -0.2504  0.0135  0.2639  1110.7121  0.149464 -476.262589 -476.254103 -476.253158 -476.295908  32.396 -1724.817673 -1735.489719 -1745.565003 -1602.336074
95655    gdb_95656                 OC1CCOC(=N)C1O       2.39720    1.584940    1.109020   1.6250   69.35 -0.2653  0.0052  0.2705  1101.4212  0.148943 -476.232810 -476.224361 -476.223417 -476.265928  32.286 -1706.131083 -1716.826346 -1726.902258 -1583.523354
95656    gdb_95657                 OC1CCOC(=O)C1O       2.37115    1.638350    1.082700   1.9433   64.23 -0.2692 -0.0073  0.2619  1086.6268  0.136522 -496.132169 -496.123796 -496.122852 -496.165606  31.426 -1655.248888 -1665.103289 -1674.586205 -1539.578899
95657    gdb_95658                 OC1CNCC(=O)C1O       2.30153    1.540940    1.157080   1.2053   68.36 -0.2195 -0.0315  0.1880  1091.8671  0.148748 -476.227995 -476.219420 -476.218476 -476.261108  32.753 -1703.109627 -1713.725824 -1723.801736 -1580.498761
95658    gdb_95659                 OC1COCC(=O)C1O       2.13444    1.826380    1.222160   3.2277   64.12 -0.2434 -0.0341  0.2094  1029.1533  0.135680 -496.106558 -496.098144 -496.097199 -496.139674  31.650 -1639.177755 -1649.006428 -1658.488717 -1523.306335
95659    gdb_95660                CC1CCCC(=O)C=C1       2.88809    1.189720    0.893420   3.7583   87.16 -0.2368 -0.0477  0.1891  1335.4158  0.183792 -387.129257 -387.120464 -387.119519 -387.163316  33.575 -2062.763900 -2075.910841 -2087.765114 -1921.510369
95660    gdb_95661                CC1CCNC(=O)C=C1       2.92727    1.225220    0.941760   4.4130   83.34 -0.2374 -0.0257  0.2117  1279.4193  0.173067 -403.197141 -403.188480 -403.187536 -403.230675  33.075 -1956.757550 -1969.098142 -1980.360046 -1821.551950
95661    gdb_95662                CC1CCOC(=O)C=C1       2.94430    1.251630    0.980120   5.1214   79.44 -0.2589 -0.0391  0.2199  1235.6036  0.160424 -423.070462 -423.062093 -423.061148 -423.103666  31.772 -1889.536276 -1901.171547 -1911.839828 -1760.861163
95662    gdb_95663                CC1CNCC(=O)C=C1       2.89991    1.221150    0.922580   3.7197   83.51 -0.2133 -0.0516  0.1616  1291.1421  0.172336 -403.167086 -403.158341 -403.157397 -403.200990  33.212 -1937.897767 -1950.185648 -1961.447552 -1802.924346
95663    gdb_95664                CC1COCC(=O)C=C1       2.94665    1.252610    0.953040   3.5406   80.28 -0.2366 -0.0548  0.1818  1250.0513  0.159698 -423.046620 -423.038103 -423.037159 -423.080100  32.092 -1874.575206 -1886.117606 -1896.786515 -1746.073285
95664    gdb_95665                CC1OCCC(=O)C=C1       3.02484    1.244490    0.954120   3.1907   80.75 -0.2412 -0.0532  0.1879  1246.7137  0.159451 -423.051073 -423.042545 -423.041601 -423.084663  32.171 -1877.369504 -1888.905001 -1899.573909 -1748.936609
95665    gdb_95666                CC1OCOC(=N)C=C1       3.17888    1.290320    1.012940   3.2789   79.03 -0.2476 -0.0346  0.2130  1190.2855  0.148716 -439.098302 -439.090106 -439.089162 -439.131360  31.021 -1758.401955 -1769.256605 -1779.332517 -1636.012599
95666    gdb_95667                CC1OCOC(=O)C=C1       3.10373    1.307390    1.036660   4.9469   72.53 -0.2666 -0.0479  0.2187  1157.5925  0.136403 -458.997695 -458.989627 -458.988683 -459.030659  30.146 -1707.541095 -1717.587514 -1727.070430 -1591.830318
95667    gdb_95668                CN1CCCC(=O)C=C1       3.15339    1.195260    0.903440   5.8743   87.75 -0.2043 -0.0225  0.1819  1299.9554  0.172781 -403.180081 -403.171295 -403.170351 -403.213989  32.682 -1946.052246 -1958.314399 -1969.576303 -1811.081335
95668    gdb_95669                CN1CCNC(=O)C=C1       3.32478    1.212420    0.928510   5.9110   83.04 -0.2026 -0.0052  0.1974  1258.2172  0.161809 -419.244961 -419.236290 -419.235346 -419.278558  32.206 -1838.160859 -1849.605995 -1860.274903 -1709.372167
95669    gdb_95670                CN1CCOC(=N)C=C1       3.41392    1.226090    0.945820   5.3081   86.07 -0.1960 -0.0063  0.1898  1247.8829  0.161341 -419.217302 -419.208785 -419.207841 -419.250637  31.880 -1820.804587 -1832.346360 -1843.015268 -1691.851488
95670    gdb_95671                CN1CCOC(=O)C=C1       3.41859    1.225080    0.949810   6.8114   79.46 -0.2125 -0.0171  0.1955  1224.4476  0.149153 -439.120236 -439.111830 -439.110886 -439.153597  30.944 -1772.165737 -1782.888611 -1792.964523 -1649.966517
95671    gdb_95672                OC1CCCC(=O)C=C1       2.73168    1.283890    0.985390   2.1267   79.28 -0.2456 -0.0581  0.1875  1215.1672  0.160564 -423.052105 -423.043623 -423.042679 -423.085721  32.266 -1878.017093 -1889.581456 -1900.250364 -1749.600514
95672    gdb_95673                OC1CCNC(=O)C=C1       3.01800    1.219540    0.931500   2.9817   75.75 -0.2454 -0.0385  0.2068  1231.4670  0.149626 -439.120725 -439.112346 -439.111401 -439.154023  31.819 -1772.472589 -1783.212406 -1793.287690 -1650.233836
95673    gdb_95674                OC1CCOC(=N)C=C1       3.11869    1.233890    0.950800   3.2575   78.53 -0.2467 -0.0356  0.2111  1219.8126  0.148954 -439.091950 -439.083612 -439.082668 -439.125154  31.571 -1754.416018 -1765.181562 -1775.257474 -1632.118279
95674    gdb_95675                OC1CCOC(=O)C=C1       3.05288    1.247370    0.970770   4.9486   72.05 -0.2654 -0.0487  0.2167  1188.1201  0.136655 -458.991279 -458.983069 -458.982124 -459.024390  30.705 -1703.514998 -1713.472310 -1722.954599 -1587.896464
95675    gdb_95676                OC1CNCC(=O)C=C1       2.90872    1.322870    1.019880   2.7033   76.01 -0.2399 -0.0575  0.1824  1163.4313  0.149725 -439.093119 -439.085022 -439.084078 -439.126203  31.086 -1755.149576 -1766.066350 -1776.142262 -1632.776535
95676    gdb_95677                OC1COCC(=O)C=C1       2.99565    1.334630    1.030580   1.7704   72.36 -0.2468 -0.0648  0.1820  1138.2028  0.136667 -458.970658 -458.962588 -458.961644 -459.003730  30.459 -1690.575134 -1700.620299 -1710.103215 -1574.932128
95677    gdb_95678                 CC1CCC(=N)OCO1       3.08367    1.238140    0.978070   3.0678   77.18 -0.2582  0.0270  0.2853  1245.7549  0.172361 -440.307330 -440.298811 -440.297867 -440.340570  32.659 -1889.226286 -1901.655357 -1912.917261 -1753.580176
95678    gdb_95679                 CC1CCC(=O)CCO1       2.75380    1.245860    0.970980   2.9033   79.20 -0.2381 -0.0124  0.2257  1273.1606  0.182751 -424.258399 -424.249463 -424.248519 -424.292509  33.973 -2007.125815 -2020.182394 -2032.037294 -1865.648263
95679    gdb_95680                 CC1CCC(=O)COC1       2.75975    1.229660    0.956770   2.5884   78.82 -0.2331 -0.0166  0.2165  1284.0572  0.182923 -424.254726 -424.245804 -424.244860 -424.288558  33.915 -2004.820974 -2017.886339 -2029.741239 -1863.168975
95680    gdb_95681                 CC1CCC(=O)OCO1       3.12512    1.231320    0.974050   4.4969   72.03 -0.2618  0.0100  0.2718  1227.4690  0.160020 -460.207502 -460.199102 -460.198158 -460.240639  31.825 -1838.854256 -1850.469448 -1861.138356 -1709.881076
95681    gdb_95682                 CC1CCCC(=N)OC1       2.65484    1.299280    0.980640   3.0360   83.44 -0.2523  0.0177  0.2700  1279.4278  0.195979 -404.367380 -404.358246 -404.357302 -404.401546  34.510 -2063.241434 -2077.062320 -2089.510216 -1915.061459
95682    gdb_95683                 CC1CCCC(=O)CC1       2.50984    1.280590    0.983650   2.8457   85.25 -0.2333 -0.0111  0.2222  1301.2456  0.207503 -388.331906 -388.322718 -388.321774 -388.365894  35.218 -2189.585351 -2204.261532 -2217.302424 -2034.916306
95683    gdb_95684                 CC1CCCC(=O)CO1       2.84746    1.242320    0.940460   2.9575   78.91 -0.2314 -0.0160  0.2154  1285.5078  0.182768 -424.252915 -424.243959 -424.243015 -424.286853  34.040 -2003.684555 -2016.728585 -2028.583485 -1862.099072
95684    gdb_95685                 CC1CCCC(=O)NC1       2.89113    1.186600    0.911870   3.8817   82.75 -0.2339  0.0359  0.2699  1330.6180  0.196416 -404.406672 -404.397659 -404.396714 -404.440366  34.805 -2087.897518 -2101.794332 -2114.241601 -1939.421359
95685    gdb_95686                 CC1CCCC(=O)OC1       2.52598    1.378660    1.069800   2.9425   78.05 -0.2656 -0.0030  0.2627  1210.0346  0.183358 -424.270220 -424.261353 -424.260409 -424.303910  33.744 -2014.543598 -2027.643476 -2039.498376 -1872.802493
95686    gdb_95687                 CC1CCNC(=O)CC1       2.84655    1.179490    0.918590   3.8810   82.72 -0.2340  0.0365  0.2705  1330.0723  0.196503 -404.406809 -404.397835 -404.396891 -404.440414  34.752 -2087.983487 -2101.904774 -2114.352670 -1939.451479
95687    gdb_95688                 CC1CCNC(=O)CO1       2.98762    1.235660    0.939580   4.3772   76.42 -0.2323  0.0222  0.2546  1267.9328  0.172273 -440.324014 -440.315272 -440.314328 -440.357460  33.302 -1899.695646 -1911.984782 -1923.246687 -1764.178803
95688    gdb_95689                 CC1CCNC(=O)NC1       2.89305    1.230410    0.971110   3.9064   79.01 -0.2319  0.0624  0.2943  1270.2396  0.185807 -420.460352 -420.451484 -420.450540 -420.493706  34.175 -1972.978030 -1986.076653 -1997.931553 -1830.665891
95689    gdb_95690                 CC1CCNC(=O)OC1       3.14264    1.212360    0.933980   4.6852   75.90 -0.2472  0.0397  0.2869  1271.2326  0.173105 -440.338550 -440.329928 -440.328984 -440.371888  32.795 -1908.817117 -1921.181554 -1932.443458 -1773.232502
95690    gdb_95691                 CC1CCOC(=N)CC1       2.69139    1.310930    1.016310   2.4679   82.95 -0.2567  0.0135  0.2702  1254.7330  0.195856 -404.369563 -404.360581 -404.359637 -404.403238  34.411 -2064.611287 -2078.527554 -2090.975450 -1916.123204
95691    gdb_95692                 CC1CCOC(=N)CO1       3.01295    1.260430    0.969120   3.8309   77.81 -0.2575  0.0206  0.2781  1249.6965  0.171936 -440.296691 -440.288105 -440.287161 -440.329884  32.900 -1882.550218 -1894.937245 -1906.199150 -1746.874614
95692    gdb_95693                 CC1CCOC(=N)OC1       2.88215    1.347830    1.030780   4.1228   76.25 -0.2555  0.0256  0.2811  1202.0680  0.171831 -440.292733 -440.283917 -440.282972 -440.326571  32.866 -1880.066537 -1892.309238 -1903.570514 -1744.795677
95693    gdb_95694                 CC1CCOC(=O)CC1       2.89552    1.197970    0.942160   4.5163   78.80 -0.2565  0.0177  0.2742  1293.9128  0.183921 -424.279887 -424.271197 -424.270252 -424.313184  33.456 -2020.609728 -2033.820675 -2045.674947 -1878.622011
95694    gdb_95695                 CC1CCOC(=O)CN1       2.94032    1.232520    0.959210   4.1938   75.83 -0.2270  0.0099  0.2369  1257.1724  0.172431 -440.317694 -440.309071 -440.308127 -440.350953  33.051 -1895.729789 -1908.093599 -1919.355503 -1760.095602
95695    gdb_95696                 CC1CCOC(=O)CO1       3.03665    1.255230    0.966660   4.7422   72.56 -0.2522  0.0036  0.2558  1230.8810  0.159575 -460.196266 -460.187775 -460.186831 -460.229442  32.094 -1831.803565 -1843.361653 -1854.030561 -1702.854858
95696    gdb_95697                 CC1CCOC(=O)NC1       3.24717    1.188490    0.926450   4.7171   75.89 -0.2466  0.0394  0.2860  1277.3529  0.173065 -440.338621 -440.330015 -440.329070 -440.371922  32.789 -1908.861670 -1921.236148 -1932.497424 -1773.253838
95697    gdb_95698                 CC1CCOC(=O)OC1       2.80448    1.333570    1.069390   5.2226   71.55 -0.2697  0.0291  0.2987  1174.6528  0.160145 -460.205766 -460.197194 -460.196250 -460.239552  31.728 -1837.764901 -1849.272161 -1859.941069 -1709.198974
95698    gdb_95699                 CC1CNC(=O)CCO1       3.11251    1.212450    0.935090   3.1463   76.29 -0.2371  0.0292  0.2663  1267.4847  0.172182 -440.327772 -440.318995 -440.318051 -440.361281  33.397 -1902.053825 -1914.320999 -1925.582903 -1766.576514
95699    gdb_95700                 CC1CNC(=O)COC1       3.06366    1.213970    0.925080   4.4378   76.16 -0.2326  0.0209  0.2534  1277.4642  0.172540 -440.319529 -440.310798 -440.309854 -440.352932  33.172 -1896.881268 -1909.177307 -1920.439211 -1761.337442
95700    gdb_95701                 CC1CNC(=O)OCO1       3.49421    1.223940    0.959350   4.5344   69.02 -0.2530  0.0335  0.2864  1209.2034  0.149173 -476.266856 -476.258547 -476.257603 -476.299919  31.178 -1727.495254 -1738.278369 -1748.354281 -1604.853012
95701    gdb_95702                 CC1CNCC(=O)CN1       2.71608    1.248830    0.954570   2.6457   79.54 -0.2128 -0.0161  0.1967  1279.8059  0.184075 -420.412854 -420.403803 -420.402858 -420.447019  34.659 -1943.172607 -1956.156396 -1968.010669 -1801.369379
95702    gdb_95703                 CC1CNCC(=O)CO1       2.90730    1.266850    0.964100   2.4980   76.19 -0.2198 -0.0207  0.1990  1246.5790  0.171428 -440.294868 -440.286017 -440.285073 -440.328717  33.543 -1881.406269 -1893.627007 -1904.888911 -1746.142311
95703    gdb_95704                 CC1CNCC(=O)OC1       2.97851    1.239720    0.946470   4.1525   75.63 -0.2266  0.0091  0.2357  1260.6324  0.172619 -440.315215 -440.306553 -440.305609 -440.348562  33.009 -1894.174195 -1906.513532 -1917.775436 -1758.595228
95704    gdb_95705                 CC1COC(=N)CCO1       3.07536    1.257370    0.964260   2.5186   77.48 -0.2541  0.0269  0.2810  1247.0097  0.171918 -440.299482 -440.290855 -440.289911 -440.332862  32.951 -1884.301595 -1896.662895 -1907.924799 -1748.743336
95705    gdb_95706                 CC1COC(=N)OCO1       3.46527    1.264910    0.993540   3.3165   70.46 -0.2570  0.0329  0.2899  1188.9037  0.148345 -476.233164 -476.224862 -476.223918 -476.266379  31.128 -1706.353221 -1717.140728 -1727.216640 -1583.806361
95706    gdb_95707                 CC1COC(=O)CCO1       3.09796    1.254360    0.964300   3.4122   72.38 -0.2608  0.0101  0.2709  1226.2650  0.159613 -460.200047 -460.191549 -460.190605 -460.233286  32.093 -1834.176177 -1845.729872 -1856.398780 -1705.267003
95707    gdb_95708                 CC1COC(=O)OCO1       3.52820    1.255000    0.984560   4.5717   65.40 -0.2730  0.0180  0.2910  1173.3555  0.136148 -496.137868 -496.129673 -496.128729 -496.171098  30.181 -1658.825062 -1668.791160 -1678.274076 -1543.025178
95708    gdb_95709                 CC1COCC(=N)OC1       3.03846    1.260060    0.966770   3.6706   77.36 -0.2549  0.0213  0.2762  1249.4169  0.172151 -440.287790 -440.279089 -440.278145 -440.321294  32.895 -1876.964760 -1889.279624 -1900.541528 -1741.484312
95709    gdb_95710                 CC1COCC(=O)CN1       2.79872    1.266890    0.975290   2.4516   76.26 -0.2204 -0.0212  0.1992  1246.1604  0.171514 -440.292691 -440.283857 -440.282913 -440.326435  33.479 -1880.040182 -1892.271587 -1903.533491 -1744.710336
95710    gdb_95711                 CC1COCC(=O)CO1       3.07129    1.248160    0.948970   2.8690   72.41 -0.2371 -0.0243  0.2128  1239.7630  0.158538 -460.172087 -460.163337 -460.162393 -460.206049  32.571 -1816.631025 -1828.026588 -1838.695496 -1688.175540
95711    gdb_95712                 CC1COCC(=O)OC1       3.06944    1.252550    0.952580   4.7423   72.29 -0.2525  0.0025  0.2550  1237.0014  0.159876 -460.191539 -460.183037 -460.182093 -460.224758  31.966 -1828.837330 -1840.388516 -1851.057424 -1699.915606
95712    gdb_95713                 CC1OCCC(=O)CO1       2.78658    1.370550    1.032030   3.3278   72.43 -0.2421 -0.0291  0.2129  1182.7897  0.158804 -460.176284 -460.167450 -460.166506 -460.210244  32.460 -1819.264680 -1830.607533 -1841.276441 -1690.807940
95713    gdb_95714                 OC1CCC(=O)CNC1       2.74228    1.215750    0.933680   3.3310   74.79 -0.2139 -0.0146  0.1993  1264.1008  0.171908 -440.298931 -440.290046 -440.289102 -440.333038  33.872 -1883.955838 -1896.155240 -1907.417144 -1748.853778
95714    gdb_95715                 OC1CCC(=O)COC1       2.80293    1.238940    0.958310   2.7803   71.58 -0.2361 -0.0199  0.2161  1228.3226  0.159414 -460.178101 -460.169441 -460.168497 -460.211711  32.706 -1820.404864 -1831.856903 -1842.525811 -1691.728496
95715    gdb_95716                 OC1CCCC(=N)OC1       2.68308    1.310240    0.986140   2.4965   76.18 -0.2566  0.0127  0.2693  1222.8604  0.172494 -440.290792 -440.281960 -440.281016 -440.324664  33.260 -1878.848542 -1891.081203 -1902.343107 -1743.599017
95716    gdb_95717                 OC1CCCC(=O)CC1       2.53696    1.290860    0.989040   2.9129   78.07 -0.2379 -0.0158  0.2221  1244.4278  0.183908 -424.256867 -424.247926 -424.246982 -424.290700  34.025 -2006.164471 -2019.217913 -2031.072813 -1864.513099
95717    gdb_95718                 OC1CCCC(=O)NC1       2.94032    1.193980    0.916420   3.0653   75.46 -0.2381  0.0313  0.2694  1271.4205  0.172924 -440.330942 -440.322217 -440.321273 -440.364357  33.577 -1904.043029 -1916.342833 -1927.604737 -1768.506732
95718    gdb_95719                 OC1CCCC(=O)OC1       2.57424    1.378860    1.063990   2.7863   70.96 -0.2646 -0.0079  0.2567  1161.5539  0.159701 -460.193127 -460.184459 -460.183515 -460.226802  32.604 -1829.833814 -1841.280833 -1851.949741 -1701.198234
95719    gdb_95720                 OC1CCNC(=O)CC1       2.88991    1.189600    0.922700   4.5652   75.60 -0.2377  0.0335  0.2712  1270.9958  0.172971 -440.331341 -440.322627 -440.321683 -440.364727  33.543 -1904.293405 -1916.600111 -1927.862015 -1768.738911
95720    gdb_95721                 OC1CCNC(=O)NC1       2.96965    1.231470    0.969830   2.7166   71.78 -0.2365  0.0598  0.2963  1216.3624  0.162245 -456.384261 -456.375641 -456.374697 -456.417445  33.008 -1788.897010 -1800.373522 -1811.042430 -1659.593133
95721    gdb_95722                 OC1CCNC(=O)OC1       3.20052    1.219600    0.938490   3.5671   68.67 -0.2519  0.0345  0.2864  1212.9434  0.149536 -476.261765 -476.253415 -476.252470 -476.294863  31.587 -1724.300606 -1735.057992 -1745.133277 -1601.680327
95722    gdb_95723                 OC1CCOC(=N)CC1       2.71697    1.325530    1.023410   2.9174   75.65 -0.2589  0.0101  0.2690  1196.8755  0.172218 -440.293757 -440.284992 -440.284048 -440.327300  33.278 -1880.709106 -1892.983810 -1904.245714 -1745.253131
95723    gdb_95724                 OC1CCOC(=N)OC1       2.78270    1.367540    1.088570   2.7749   69.26 -0.2579  0.0367  0.2947  1130.2313  0.148696 -476.222846 -476.214409 -476.213465 -476.256274  31.559 -1699.878583 -1710.581376 -1720.657288 -1577.465382
95724    gdb_95725                 OC1CCOC(=O)CC1       2.63107    1.298280    1.058150   3.7255   71.06 -0.2616  0.0134  0.2750  1176.2970  0.160545 -460.197978 -460.189434 -460.188490 -460.231435  32.253 -1832.877860 -1844.402691 -1855.071599 -1704.105484
95725    gdb_95726                 OC1CCOC(=O)NC1       3.30728    1.195910    0.931390   4.3326   68.65 -0.2504  0.0345  0.2850  1218.0788  0.149488 -476.262149 -476.253799 -476.252855 -476.295247  31.595 -1724.541569 -1735.298956 -1745.374868 -1601.921290
95726    gdb_95727                 OC1CCOC(=O)OC1       2.87656    1.372960    1.104500   5.3582   64.60 -0.2724  0.0240  0.2964  1100.4923  0.136487 -496.128521 -496.120304 -496.119359 -496.161842  30.400 -1652.959735 -1662.912028 -1672.394316 -1537.216955
95727    gdb_95728                 OC1CNC(=O)COC1       3.09224    1.228880    0.932880   3.6532   68.78 -0.2362  0.0165  0.2527  1216.6585  0.148950 -476.242653 -476.234156 -476.233211 -476.275856  32.018 -1712.307654 -1722.972797 -1733.048081 -1589.753263
95728    gdb_95729                 OC1CNCC(=N)OC1       3.01065    1.251440    0.952140   2.8657   73.48 -0.2289  0.0212  0.2500  1222.6830  0.161390 -456.338219 -456.329728 -456.328784 -456.371349  32.648 -1760.005240 -1771.562701 -1782.231609 -1630.667478
95729    gdb_95730                 OC1CNCC(=O)NC1       3.02681    1.207460    0.922790   3.5750   72.08 -0.2158  0.0228  0.2386  1243.4860  0.161593 -456.366262 -456.357582 -456.356638 -456.399671  33.131 -1777.602475 -1789.041337 -1799.710245 -1648.439788
95730    gdb_95731                 OC1CNCC(=O)OC1       3.02887    1.248030    0.951360   3.1045   68.32 -0.2306  0.0042  0.2348  1202.8305  0.149048 -476.238132 -476.229745 -476.228801 -476.271202  31.829 -1709.470685 -1720.204854 -1730.280766 -1586.832837
95731    gdb_95732                 OC1COCC(=N)OC1       3.08008    1.272650    0.962130   3.1106   70.10 -0.2599  0.0143  0.2741  1196.4741  0.148667 -476.214000 -476.205648 -476.204703 -476.247012  31.607 -1694.327638 -1705.083770 -1715.159055 -1571.653394
95732    gdb_95733                 OC1COCC(=O)OC1       3.12623    1.260310    0.957800   3.6865   65.01 -0.2569 -0.0029  0.2540  1179.5600  0.136252 -496.113486 -496.105223 -496.104279 -496.146484  30.826 -1643.525137 -1653.448564 -1662.931480 -1527.579672
95733    gdb_95734                CC1CCCC(=C1)C#C       2.75652    1.154540    0.856460   0.9526   95.31 -0.2226 -0.0114  0.2112  1389.8860  0.182809 -349.955304 -349.946261 -349.945316 -349.988781  35.242 -2090.282680 -2103.273371 -2115.127644 -1948.919962
95734    gdb_95735                CC1CCCC(=C1)C#N       2.73888    1.163120    0.859350   4.7423   88.52 -0.2584 -0.0350  0.2234  1359.3910  0.172736 -366.062452 -366.053800 -366.052856 -366.095752  33.008 -2008.914843 -2021.261710 -2032.523614 -1873.818430
95735    gdb_95736                CC1CCNC(=N1)C#N       2.89418    1.229040    0.900470   5.4121   80.64 -0.2406 -0.0326  0.2080  1278.7854  0.149126 -398.163122 -398.154320 -398.153376 -398.196748  32.383 -1774.877831 -1785.352211 -1795.428123 -1652.740734
95736    gdb_95737                CC1CCOC(=N1)C#C       2.95891    1.239730    0.915170   1.9797   83.05 -0.2472 -0.0210  0.2262  1276.2400  0.147335 -401.934364 -401.925734 -401.924789 -401.967616  32.628 -1792.205237 -1802.788176 -1812.863461 -1670.193642
95737    gdb_95738                CC1CCOC(=N1)C#N       2.94648    1.246020    0.917040   5.7728   76.75 -0.2752 -0.0456  0.2296  1249.0249  0.137017 -418.036994 -418.028715 -418.027771 -418.070054  30.631 -1708.002314 -1717.916329 -1727.399245 -1592.247612
95738    gdb_95739                CC1COCC(=C1)C#C       2.91482    1.170190    0.876210   1.2045   88.36 -0.2309 -0.0194  0.2115  1331.0207  0.158791 -385.870567 -385.861745 -385.860800 -385.903888  33.697 -1900.776217 -1912.127855 -1922.796135 -1772.430546
95739    gdb_95740                CC1COCC(=C1)C#N       2.89160    1.179030    0.878920   4.2582   81.67 -0.2673 -0.0437  0.2236  1301.2116  0.148644 -401.976169 -401.967726 -401.966781 -402.009325  31.504 -1818.438251 -1829.138534 -1839.213819 -1696.366415
95740    gdb_95741                CC1OCCC(=C1)C#C       3.03838    1.153890    0.882460   0.6336   88.45 -0.2299 -0.0188  0.2111  1325.0538  0.158600 -385.874513 -385.865704 -385.864760 -385.907855  33.753 -1903.252367 -1914.612163 -1925.281071 -1774.919874
95741    gdb_95742                CC1OCCC(=C1)C#N       3.01835    1.162230    0.885630   3.6112   81.82 -0.2654 -0.0430  0.2223  1294.5485  0.148477 -401.980622 -401.972205 -401.971261 -402.013770  31.534 -1821.232548 -1831.949147 -1842.025059 -1699.155693
95742    gdb_95743                OC1CCCC(=C1)C#C       2.80795    1.153940    0.857940   1.5081   87.58 -0.2308 -0.0228  0.2080  1337.6791  0.159399 -385.879201 -385.870448 -385.869504 -385.912423  33.981 -1906.194129 -1917.589065 -1928.257973 -1777.786335
95743    gdb_95744                OC1CCCC(=C1)C#N       2.82025    1.159670    0.860990   3.8953   80.87 -0.2659 -0.0421  0.2238  1307.7609  0.149015 -401.983878 -401.975410 -401.974466 -402.017057  31.917 -1823.275718 -1833.960313 -1844.036225 -1701.218315
95744    gdb_95745                OC1CNCC(=C1)C#N       2.89958    1.166920    0.871050   3.9815   77.65 -0.2405 -0.0453  0.1952  1276.7580  0.137708 -418.019378 -418.010965 -418.010020 -418.052529  31.400 -1696.948116 -1706.778044 -1716.260333 -1581.250516
95745    gdb_95746                OC1COCC(=C1)C#C       3.00397    1.167780    0.879400   1.5002   80.61 -0.2371 -0.0258  0.2112  1278.5414  0.135089 -421.791509 -421.782839 -421.781895 -421.824772  32.617 -1714.833377 -1724.502664 -1733.985580 -1599.566249
95746    gdb_95747                OC1COCC(=C1)C#N       2.98109    1.176040    0.881930   3.5428   74.15 -0.2717 -0.0501  0.2216  1249.2952  0.124893 -437.896292 -437.888003 -437.887059 -437.929368  30.456 -1631.981482 -1641.000668 -1649.890588 -1522.974383
95747    gdb_95748                CC1(C)CC(O)CCO1       2.43042    1.299280    1.076110   1.6466   81.70 -0.2466  0.0770  0.3236  1254.4302  0.205282 -425.445173 -425.435626 -425.434682 -425.478577  37.714 -2123.985561 -2138.435838 -2151.476730 -1968.694026
95748    gdb_95749                CC1(C)CCCC(O)C1       2.28728    1.281030    1.039540   1.4428   88.25 -0.2573  0.0738  0.3312  1315.2720  0.229475 -389.522485 -389.512754 -389.511810 -389.555965  39.032 -2308.832769 -2324.945318 -2339.172202 -2140.473987
95749    gdb_95750                CC1(C)COCC(O)C1       2.39178    1.309040    1.074730   0.3677   81.32 -0.2412  0.0709  0.3121  1253.1677  0.205637 -425.440066 -425.430564 -425.429620 -425.473416  37.432 -2120.780872 -2135.259387 -2148.300279 -1965.455452
95750    gdb_95751                CC1(O)CCCC(O)C1       2.36652    1.316300    1.054350   1.9647   81.40 -0.2541  0.0638  0.3180  1260.3636  0.205805 -425.454197 -425.444694 -425.443750 -425.487493  37.935 -2129.648202 -2144.126089 -2157.166982 -1974.288896
95751    gdb_95752                CC1(O)COCC(O)C1       2.49097    1.339410    1.084850   1.3745   74.24 -0.2462  0.0654  0.3117  1199.5317  0.182280 -461.370874 -461.361732 -461.360788 -461.403955  36.023 -1941.029037 -1953.955722 -1965.810622 -1798.649754
95752    gdb_95753                CC1CC(C)(C)CCO1       2.41863    1.274340    1.061070   1.1687   88.89 -0.2412  0.0765  0.3177  1313.6521  0.228916 -389.519133 -389.509391 -389.508447 -389.552657  38.739 -2306.729359 -2322.835005 -2337.061889 -2138.398187
95753    gdb_95754                CC1CC(C)(C)OCO1       2.57240    1.296860    1.101430   1.8242   81.78 -0.2564  0.0799  0.3363  1252.5027  0.205095 -425.448378 -425.438896 -425.437952 -425.481757  37.190 -2125.996727 -2140.487792 -2153.528684 -1970.689504
95754    gdb_95755                CC1CC(C)(O)CCO1       2.45791    1.287240    1.066520   1.7995   81.86 -0.2476  0.0715  0.3191  1263.7103  0.205184 -425.448041 -425.438521 -425.437577 -425.481417  37.657 -2125.785256 -2140.252476 -2153.293368 -1970.476151
95755    gdb_95756                CC1CCCC(C)(C)C1       2.25883    1.269810    1.031690   0.1056   95.49 -0.2842  0.0758  0.3600  1372.3077  0.252975 -353.597713 -353.587755 -353.586811 -353.631350  40.202 -2492.372249 -2510.120086 -2525.532962 -2310.997048
95756    gdb_95757                CC1CCCC(C)(C)O1       2.22759    1.403750    1.106030   1.1166   88.94 -0.2392  0.0793  0.3185  1282.4880  0.228665 -389.524799 -389.515003 -389.514058 -389.558373  39.007 -2310.284825 -2326.356586 -2340.582842 -2141.985029
95757    gdb_95758                CC1CCCC(C)(O)C1       2.29171    1.282760    1.037320   1.4149   88.35 -0.2560  0.0718  0.3278  1322.2771  0.229317 -389.526918 -389.517184 -389.516239 -389.560395  39.117 -2311.614517 -2327.725183 -2341.951439 -2143.253852
95758    gdb_95759                CC1CCOC(C)(C)C1       2.40135    1.286880    1.067810   1.2023   88.88 -0.2409  0.0796  0.3206  1311.6420  0.228828 -389.520867 -389.511096 -389.510152 -389.554419  38.881 -2307.817460 -2323.904908 -2338.131792 -2139.503858
95759    gdb_95760                CC1CCOC(C)(C)O1       2.36821    1.426000    1.149380   1.5103   81.96 -0.2522  0.0844  0.3366  1220.8617  0.204517 -425.452082 -425.442479 -425.441535 -425.485581  37.587 -2128.321020 -2142.736157 -2155.777049 -1973.089099
95760    gdb_95761                CC1COCC(C)(C)C1       2.36525    1.296870    1.066510   1.2422   88.55 -0.2411  0.0769  0.3180  1309.4906  0.229069 -389.516825 -389.507049 -389.506105 -389.550409  38.643 -2305.281068 -2321.365379 -2335.592263 -2136.987547
95761    gdb_95762                CC1COCC(C)(C)O1       2.32534    1.431390    1.141380   0.2353   82.06 -0.2304  0.0852  0.3156  1222.8162  0.204738 -425.442263 -425.432660 -425.431716 -425.475768  37.429 -2122.159509 -2136.574646 -2149.615538 -1966.931353
95762    gdb_95763                CC1COCC(C)(O)C1       2.39846    1.309200    1.071340   0.5675   81.41 -0.2384  0.0712  0.3096  1260.8937  0.205425 -425.444762 -425.435211 -425.434267 -425.478201  37.541 -2123.727654 -2138.175422 -2151.216314 -1968.458082
95763    gdb_95764                CC1OCCC(C)(C)O1       2.38595    1.408160    1.139540   1.6328   81.92 -0.2550  0.0798  0.3348  1224.4835  0.204832 -425.451659 -425.442128 -425.441184 -425.485072  37.359 -2128.055584 -2142.515901 -2155.556793 -1972.769697
95764    gdb_95765               CC1=C(C)C(O)CCC1       1.95383    1.639660    0.963360   1.6527   89.06 -0.2248  0.0247  0.2496  1298.4008  0.205729 -388.320345 -388.310447 -388.309503 -388.354888  37.555 -2182.330720 -2196.561369 -2209.602261 -2028.009942
95765    gdb_95766               CC1=C(C)C(O)COC1       2.00428    1.696740    0.979990   0.3678   82.32 -0.2271  0.0216  0.2487  1242.8404  0.181513 -424.235321 -424.225565 -424.224621 -424.269726  36.161 -1992.644162 -2005.186184 -2017.041084 -1851.351725
95766    gdb_95767                 CC1CCCC(C)=C1C       1.92296    1.624270    0.960440   0.0598   96.46 -0.2160  0.0349  0.2509  1348.3253  0.229411 -352.393165 -352.383178 -352.382234 -352.427450  38.658 -2364.359158 -2380.311692 -2394.538576 -2196.761544
95767    gdb_95768                 CC1COCC(C)=C1C       1.96939    1.668560    0.975770   1.4063   89.31 -0.2240  0.0284  0.2524  1293.8343  0.205242 -388.310820 -388.300951 -388.300007 -388.345176  37.214 -2176.353697 -2190.602544 -2203.643436 -2021.915574
95768    gdb_95769                 CC1OCCC(C)=C1C       2.01817    1.651330    0.997500   1.2757   89.77 -0.2236  0.0291  0.2527  1282.1675  0.205093 -388.315368 -388.305535 -388.304590 -388.349604  37.287 -2179.207608 -2193.479045 -2206.519309 -2024.694184
95769    gdb_95770                 CC1=CCC(O)CCC1       2.88442    1.128230    0.875360   1.2592   88.15 -0.2269  0.0249  0.2518  1393.4008  0.206694 -388.312051 -388.302709 -388.301764 -388.345714  36.513 -2177.126160 -2191.705704 -2204.745969 -2022.253174
95770    gdb_95771                 CC1=CCC(O)COC1       2.56163    1.347070    1.074250   2.2830   80.91 -0.2366  0.0138  0.2504  1218.5312  0.183142 -424.229318 -424.220305 -424.219360 -424.263408  34.501 -1988.877225 -2001.885487 -2013.739759 -1847.387124
95771    gdb_95772                 CC1=NCC(O)CCO1       3.19525    1.185100    0.916260   1.0867   77.38 -0.2381  0.0148  0.2529  1290.1831  0.170949 -440.297836 -440.288723 -440.287779 -440.331688  34.190 -1883.268716 -1895.325046 -1906.586950 -1748.006641
95772    gdb_95773                 CC1CC=C(C)CCO1       3.05583    1.143170    0.888270   0.9816   89.14 -0.2231  0.0249  0.2480  1395.0623  0.205775 -388.308827 -388.299335 -388.298391 -388.342918  36.416 -2175.103071 -2189.588489 -2202.629381 -2020.498659
95773    gdb_95774                 CC1CCCC(C)=CC1       2.83949    1.120270    0.871040   0.2991   95.56 -0.2224  0.0298  0.2522  1454.7334  0.230104 -352.386184 -352.376553 -352.375609 -352.420101  37.759 -2359.978518 -2376.154445 -2390.381329 -2192.149981
95774    gdb_95775                 CC1CCOC(C)=NC1       3.14199    1.176710    0.911710   1.7948   84.75 -0.2341  0.0198  0.2539  1350.2712  0.194464 -404.373181 -404.363779 -404.362835 -404.407292  35.429 -2066.881614 -2080.534327 -2092.982223 -1918.667126
95775    gdb_95776                 CC1CN=C(C)OCO1       3.38591    1.206810    0.938140   1.1330   77.84 -0.2381  0.0162  0.2543  1286.0259  0.170694 -440.303093 -440.294003 -440.293059 -440.336901  33.771 -1886.567530 -1898.638294 -1909.900198 -1751.277845
95776    gdb_95777                 CC1COCC(C)=CC1       2.98879    1.151020    0.888450   1.0909   88.73 -0.2293  0.0185  0.2479  1396.4655  0.206109 -388.301886 -388.292426 -388.291482 -388.335972  36.211 -2170.747531 -2185.253029 -2198.293921 -2016.139981
95777    gdb_95778                 CC1CCCC(C)C1=O       2.13221    1.574210    0.981210   2.7222   85.55 -0.2330 -0.0085  0.2245  1285.0802  0.206271 -388.346141 -388.336668 -388.335724 -388.380098  36.257 -2198.517942 -2213.015283 -2226.056175 -2043.829443
95778    gdb_95779                 CC1CCCC(O)C1=O       2.16275    1.609680    0.995920   3.0751   78.39 -0.2552 -0.0236  0.2316  1224.4196  0.183265 -424.274850 -424.265957 -424.265013 -424.308153  34.426 -2017.448965 -2030.532528 -2042.387428 -1875.465014
95779    gdb_95780                 CC1CCCN(C)C1=O       2.11163    1.691030    1.001010   3.5099   83.63 -0.2318  0.0311  0.2629  1243.2376  0.195703 -404.406996 -404.397663 -404.396719 -404.441121  34.970 -2088.100831 -2101.796842 -2114.244738 -1939.895128
95780    gdb_95781                 CC1CCNC(C)C1=O       2.18713    1.604950    0.991400   3.0488   82.65 -0.2209 -0.0109  0.2101  1253.5267  0.194884 -404.383099 -404.373771 -404.372827 -404.416942  35.571 -2073.105248 -2086.804397 -2099.252293 -1924.722588
95781    gdb_95782                 CC1CCOC(C)C1=O       2.23089    1.612150    1.001560   2.6137   79.01 -0.2287 -0.0192  0.2095  1228.5491  0.182026 -424.262427 -424.253159 -424.252215 -424.296367  34.822 -2009.653421 -2022.501668 -2034.356568 -1868.069193
95782    gdb_95783                 CC1COCC(C)C1=O       2.18410    1.623820    1.001780   1.3636   78.59 -0.2409 -0.0162  0.2247  1226.8646  0.182448 -424.262920 -424.253652 -424.252708 -424.296810  34.675 -2009.962783 -2022.811030 -2034.665930 -1868.347179
95783    gdb_95784                 CC1COCC(O)C1=O       2.22582    1.657620    1.021550   2.2203   71.54 -0.2611 -0.0310  0.2300  1164.6855  0.159369 -460.190086 -460.181410 -460.180466 -460.223270  32.872 -1827.925559 -1839.367558 -1850.036467 -1698.981873
95784    gdb_95785                 CC1NCCC(O)C1=O       2.22745    1.637310    1.008870   3.4063   75.48 -0.2331 -0.0258  0.2073  1191.9080  0.171707 -440.310966 -440.302171 -440.301227 -440.344192  33.861 -1891.507909 -1903.763787 -1915.025691 -1755.853013
95785    gdb_95786                 CC1NCCN(C)C1=O       2.17858    1.713780    1.024490   3.5789   80.72 -0.2264  0.0314  0.2578  1206.0553  0.184368 -420.445588 -420.436421 -420.435477 -420.479464  34.272 -1963.713487 -1976.624485 -1988.479385 -1821.728908
95786    gdb_95787                 CC1OCCC(O)C1=O       2.27716    1.643200    1.020080   2.2785   71.97 -0.2460 -0.0342  0.2118  1166.5816  0.158890 -460.189784 -460.181070 -460.180126 -460.223039  33.076 -1827.736052 -1839.154205 -1849.823113 -1698.836918
95787    gdb_95788                 CC1OCCN(C)C1=O       2.21297    1.720080    1.044430   3.2518   76.90 -0.2332  0.0265  0.2597  1177.5824  0.171484 -440.325672 -440.316553 -440.315609 -440.359602  33.562 -1900.736056 -1912.788622 -1924.050526 -1765.522927
95788    gdb_95789                 CC1OCOC(C)C1=O       2.28765    1.668350    1.034510   1.8516   71.79 -0.2339 -0.0313  0.2026  1168.0852  0.157958 -460.185262 -460.176219 -460.175275 -460.219370  33.242 -1824.898456 -1836.110159 -1846.779067 -1696.534587
95789    gdb_95790                 CN1CCCC(O)C1=O       2.16332    1.724720    1.010590   4.1193   76.21 -0.2423  0.0182  0.2605  1185.8571  0.172657 -440.335491 -440.326705 -440.325761 -440.368928  33.177 -1906.897567 -1919.159093 -1930.420997 -1771.375076
95790    gdb_95791                 CN1CCCN(C1=O)C       2.21660    1.750040    1.024280   3.7901   81.38 -0.2196  0.0591  0.2786  1201.1294  0.184278 -420.459723 -420.450275 -420.449330 -420.494121  34.110 -1972.583327 -1985.317994 -1997.172267 -1830.926307
95791    gdb_95792                 OC1CCCC(O)C1=O       2.19623    1.641400    1.009690   1.9842   71.35 -0.2707 -0.0377  0.2330  1165.5113  0.159791 -460.201322 -460.192826 -460.191882 -460.234176  33.028 -1834.976251 -1846.531201 -1857.200109 -1705.825486
95792    gdb_95793                 OC1CNCC(O)C1=O       2.22837    1.666240    1.026680   1.7967   68.46 -0.2357 -0.0391  0.1966  1131.8821  0.148657 -476.238614 -476.230243 -476.229299 -476.271307  32.450 -1709.773145 -1720.517354 -1730.593266 -1586.898725
95793    gdb_95794                 OC1COCC(O)C1=O       2.26537    1.689560    1.039050   0.5749   64.64 -0.2675 -0.0448  0.2227  1105.0560  0.136018 -496.115184 -496.106962 -496.106018 -496.147807  31.395 -1644.590647 -1654.539803 -1664.022719 -1528.409866
95794    gdb_95795                  CC1C(O)CCCC1O       2.03548    1.664510    1.290380   3.0660   80.64 -0.2448  0.0540  0.2988  1134.6958  0.207257 -425.453184 -425.444042 -425.443098 -425.486141  36.635 -2129.012535 -2143.716954 -2156.757846 -1973.440504
95795    gdb_95796                  CC1C(O)COCC1O       2.13412    1.684510    1.328190   2.4254   73.60 -0.2467  0.0657  0.3123  1078.1394  0.183440 -461.368329 -461.359407 -461.358463 -461.401300  34.817 -1939.432026 -1952.496764 -1964.351664 -1796.983718
95796    gdb_95797                  CC1CCCC(C)C1C       2.09320    1.414400    1.017350   0.1119   95.17 -0.2825  0.0760  0.3585  1354.6755  0.253546 -353.593575 -353.583588 -353.582643 -353.627394  39.832 -2489.775617 -2507.505256 -2522.917505 -2308.514622
95797    gdb_95798                  CC1CCCC(C)C1O       2.15691    1.454930    1.036690   1.5840   88.22 -0.2564  0.0610  0.3174  1298.2479  0.229704 -389.524236 -389.514363 -389.513419 -389.558019  38.786 -2309.931538 -2325.954980 -2340.181864 -2141.762891
95798    gdb_95799                  CC1CCCC(O)C1C       2.12271    1.444380    1.029670   1.4217   88.00 -0.2579  0.0729  0.3307  1294.8608  0.230112 -389.520595 -389.510849 -389.509905 -389.554207  38.623 -2307.646777 -2323.749913 -2337.976797 -2139.370826
95799    gdb_95800                  CC1CCCC(O)C1O       2.22413    1.490730    1.056590   2.1573   81.16 -0.2544  0.0673  0.3217  1233.1439  0.206988 -425.453840 -425.444535 -425.443590 -425.487071  36.920 -2129.424181 -2144.026316 -2157.066580 -1974.024087
95800    gdb_95801                  CC1CCOC(C)C1C       2.24074    1.437510    1.053020   1.1605   88.64 -0.2416  0.0792  0.3208  1288.9104  0.229469 -389.516773 -389.506991 -389.506047 -389.550524  38.312 -2305.248438 -2321.328983 -2335.555868 -2137.059711
95801    gdb_95802                  CC1CCOC(C)C1O       2.34277    1.469550    1.084550   1.7074   81.63 -0.2460  0.0764  0.3224  1228.3661  0.206335 -425.448006 -425.438663 -425.437719 -425.481315  36.710 -2125.763294 -2140.341583 -2153.382475 -1970.412145
95802    gdb_95803                  CC1COCC(C)C1C       2.15327    1.460230    1.032910   1.3466   88.07 -0.2382  0.0739  0.3121  1297.8676  0.229669 -389.510647 -389.500861 -389.499917 -389.544376  38.302 -2301.404318 -2317.482353 -2331.709237 -2133.201785
95803    gdb_95804                  CC1COCC(C)C1O       2.25085    1.497060    1.062260   2.0710   81.37 -0.2361  0.0599  0.2960  1237.5321  0.206102 -425.441691 -425.432108 -425.431164 -425.475281  37.079 -2121.800574 -2136.228261 -2149.269153 -1966.625756
95804    gdb_95805                  CC1COCC(O)C1C       2.18142    1.491130    1.046920   0.3565   80.91 -0.2392  0.0668  0.3061  1238.5697  0.206238 -425.436034 -425.426491 -425.425546 -425.469555  37.099 -2118.250756 -2132.703543 -2145.743808 -1963.032640
95805    gdb_95806                  CC1COCC(O)C1O       2.28958    1.536890    1.078380   1.4835   74.10 -0.2406  0.0572  0.2978  1175.9963  0.183085 -461.368925 -461.359820 -461.358875 -461.402054  35.421 -1939.806022 -1952.755925 -1964.610197 -1797.456860
95806    gdb_95807                  CC1OCCC(O)C1C       2.27415    1.467260    1.067680   1.6744   81.55 -0.2475  0.0746  0.3221  1228.5644  0.206121 -425.443059 -425.433585 -425.432641 -425.476473  37.038 -2122.659007 -2137.155092 -2150.195984 -1967.373747
95807    gdb_95808                  CC1OCCC(O)C1O       2.35590    1.524700    1.081820   2.8518   74.78 -0.2494  0.0652  0.3146  1174.4896  0.182794 -461.372428 -461.363361 -461.362416 -461.405514  35.401 -1942.004186 -1954.977934 -1966.832207 -1799.628041
95808    gdb_95809                  CC1OCOC(C)C1C       2.38878    1.470560    1.088590   1.6728   81.60 -0.2541  0.0827  0.3368  1224.8969  0.205751 -425.445678 -425.436213 -425.435269 -425.479196  36.574 -2124.302453 -2138.804186 -2151.845078 -1969.082454
95809    gdb_95810                  CC1OCOC(C)C1O       2.48962    1.506550    1.116150   1.7912   74.65 -0.2488  0.0826  0.3313  1167.6677  0.182284 -461.376526 -461.367367 -461.366423 -461.409759  35.207 -1944.575717 -1957.491735 -1969.346635 -1802.291817
95810    gdb_95811                  OC1CCCC(O)C1O       2.24943    1.518590    1.065700   3.1904   73.64 -0.2532  0.0604  0.3136  1176.9152  0.183691 -461.380931 -461.371953 -461.371008 -461.413899  35.591 -1947.339895 -1960.369491 -1972.223764 -1804.889704
95811    gdb_95812                  OC1COCC(O)C1O       2.31533    1.568290    1.089540   2.9155   66.62 -0.2414  0.0483  0.2896  1119.5402  0.159846 -497.294947 -497.286204 -497.285260 -497.327760  34.016 -1757.050928 -1768.450256 -1779.119164 -1627.618411
95812    gdb_95813                 CC1CCCC(C)C=C1       2.15485    1.383980    1.139810   0.1859   94.47 -0.2349  0.0301  0.2650  1275.5100  0.231026 -352.376162 -352.366730 -352.365786 -352.410007  37.247 -2353.689623 -2369.990424 -2384.217308 -2185.815905
95813    gdb_95814                 CC1CCCC(O)C=C1       2.82132    1.147040    0.872410   1.3549   87.45 -0.2375  0.0166  0.2541  1392.7272  0.206707 -388.305252 -388.296035 -388.295091 -388.338793  36.403 -2172.859727 -2187.517709 -2200.558601 -2017.910184
95814    gdb_95815                 CC1CCOC(C)C=C1       2.44472    1.328300    1.097400   1.1654   88.27 -0.2367  0.0258  0.2625  1255.4801  0.206598 -388.297121 -388.287856 -388.286911 -388.330943  35.964 -2167.757451 -2182.385313 -2195.425578 -2012.984239
95815    gdb_95816                 CC1COCC(C)C=C1       2.24344    1.446070    1.204800   0.9741   87.86 -0.2354  0.0240  0.2593  1201.2198  0.206849 -388.298211 -388.288981 -388.288037 -388.331863  35.669 -2168.441436 -2183.091261 -2196.132153 -2013.561547
95816    gdb_95817                 CC1COCC(O)C=C1       2.31034    1.456910    1.208720   2.1562   80.40 -0.2474  0.0104  0.2578  1152.7160  0.183478 -424.223056 -424.214072 -424.213128 -424.256766  34.365 -1984.947764 -1997.974223 -2009.829123 -1843.219209
95817    gdb_95818                 CC1OCCC(O)C=C1       3.06485    1.171290    0.896800   1.8659   80.70 -0.2415  0.0059  0.2474  1326.4364  0.182375 -424.224516 -424.215491 -424.214547 -424.258200  34.991 -1985.863927 -1998.864659 -2010.719559 -1844.119057
95818    gdb_95819                 CC1OCOC(C)C=C1       2.73262    1.310810    1.085170   2.1870   81.43 -0.2428  0.0178  0.2605  1219.7233  0.182664 -424.225210 -424.216237 -424.215292 -424.258759  34.395 -1986.299418 -1999.332780 -2011.187053 -1844.469834
95819    gdb_95820                 OC1CCCC(O)C=C1       2.86718    1.153760    0.878310   1.8501   79.93 -0.2425  0.0098  0.2523  1330.8488  0.183147 -424.229298 -424.220368 -424.219424 -424.262521  35.208 -1988.864675 -2001.925020 -2013.779920 -1846.830523
95820    gdb_95821                 OC1COCC(O)C=C1       2.15165    1.733930    1.454060   2.7797   71.81 -0.2532 -0.0083  0.2449  1009.8599  0.160924 -460.147594 -460.139421 -460.138477 -460.179859  32.253 -1801.261447 -1813.019083 -1823.687991 -1671.741079
95821    gdb_95822                  CC1CCC(C)COC1       2.77910    1.136700    0.870920   1.2091   89.08 -0.2409  0.0811  0.3220  1443.1814  0.230230 -389.504591 -389.494896 -389.493951 -389.538974  37.526 -2297.604123 -2313.739262 -2327.965519 -2129.811982
95822    gdb_95823                  CC1CCC(C)OCO1       3.02660    1.173870    0.914220   1.8434   82.41 -0.2499  0.0819  0.3318  1360.4851  0.206304 -425.440207 -425.430866 -425.429922 -425.474106  35.899 -2120.869351 -2135.448895 -2148.489787 -1965.888433
95823    gdb_95824                  CC1CCC(O)CCO1       2.84153    1.142560    0.881230   1.2413   82.03 -0.2441  0.0747  0.3188  1376.8841  0.206419 -425.433826 -425.424384 -425.423440 -425.467843  36.461 -2116.865216 -2131.381382 -2144.422274 -1961.958344
95824    gdb_95825                  CC1CCC(O)COC1       2.82089    1.143430    0.874310   0.6109   81.69 -0.2411  0.0737  0.3148  1383.5300  0.206814 -425.429101 -425.419696 -425.418752 -425.463279  36.257 -2113.900236 -2128.439619 -2141.480512 -1959.094393
95825    gdb_95826                  CC1CCCC(C)CC1       2.60800    1.112540    0.853080   0.0764   95.86 -0.2944  0.0813  0.3757  1504.9344  0.254258 -353.586200 -353.576351 -353.575407 -353.620322  38.990 -2485.147738 -2502.963974 -2518.376850 -2304.076879
95826    gdb_95827                  CC1CCCC(C)OC1       2.66507    1.193150    0.898920   1.1373   89.43 -0.2396  0.0838  0.3234  1414.9710  0.230034 -389.511287 -389.501651 -389.500707 -389.545169  37.652 -2301.805923 -2317.978085 -2332.204969 -2133.699400
95827    gdb_95828                  CC1CCCC(O)CC1       2.65192    1.118890    0.855170   1.4509   88.54 -0.2576  0.0770  0.3346  1445.5524  0.230802 -389.511951 -389.502366 -389.501421 -389.545879  37.770 -2302.222589 -2318.426754 -2332.653011 -2134.144931
95828    gdb_95829                  CC1CCCC(O)CO1       2.64172    1.207470    0.933990   0.7135   81.63 -0.2395  0.0758  0.3153  1336.6642  0.206586 -425.435298 -425.425970 -425.425026 -425.468932  36.443 -2117.788909 -2132.376611 -2145.417503 -1962.641702
95829    gdb_95830                  CC1CCOC(C)CC1       2.79575    1.136990    0.879600   1.1334   89.33 -0.2412  0.0821  0.3233  1435.5473  0.229925 -389.509000 -389.499306 -389.498362 -389.543168  37.664 -2300.370810 -2316.506577 -2330.733461 -2132.443754
95830    gdb_95831                  CC1CCOC(C)CO1       2.75549    1.230660    0.967950   0.7507   82.45 -0.2365  0.0832  0.3197  1323.3493  0.205772 -425.432303 -425.422883 -425.421939 -425.466137  36.304 -2115.909520 -2130.439491 -2143.480383 -1960.887814
95831    gdb_95832                  CC1CCOC(C)OC1       2.87580    1.214310    0.923430   2.0017   82.50 -0.2474  0.0825  0.3299  1350.2118  0.206072 -425.439327 -425.429938 -425.428994 -425.473139  36.056 -2120.317143 -2134.866567 -2147.907459 -1965.281632
95832    gdb_95833                  CC1COCC(C)OC1       2.82423    1.218850    0.919460   0.7837   82.60 -0.2387  0.0831  0.3218  1354.2588  0.205996 -425.428513 -425.419033 -425.418089 -425.462560  36.186 -2113.531261 -2128.023581 -2141.064473 -1958.643214
95833    gdb_95834                  CC1COCC(O)CO1       2.77225    1.241580    0.958320   1.0975   74.86 -0.2475  0.0630  0.3105  1275.8706  0.182531 -461.349535 -461.340351 -461.339407 -461.383224  34.957 -1927.638622 -1940.538952 -1952.393852 -1785.640865
95834    gdb_95835                  CC1OCCC(O)CO1       2.84320    1.243710    0.980740   0.8814   75.10 -0.2455  0.0715  0.3170  1259.5096  0.182557 -461.366142 -461.357080 -461.356136 -461.399533  34.897 -1938.059664 -1951.036550 -1962.891450 -1795.874910
95835    gdb_95836                  OC1CCC(O)COC1       2.85426    1.153140    0.878830   1.3601   74.46 -0.2438  0.0682  0.3121  1323.4023  0.183298 -461.353347 -461.344218 -461.343274 -461.387271  35.040 -1930.030686 -1942.965529 -1954.820429 -1788.180394
95836    gdb_95837                  OC1CCCC(O)CC1       2.69838    1.122700    0.855610   2.6672   81.25 -0.2594  0.0712  0.3306  1387.9374  0.207260 -425.437241 -425.427904 -425.426960 -425.471045  36.569 -2119.008159 -2133.590213 -2146.631105 -1963.967628
95837    gdb_95838                 CC1CC(CCO1)C#C       2.43208    1.314240    1.084470   0.8426   83.92 -0.2413  0.0512  0.2925  1228.1230  0.182634 -387.075477 -387.066506 -387.065562 -387.108768  34.999 -2029.016466 -2042.051710 -2053.906610 -1887.281008
95838    gdb_95839                 CC1CC(CCO1)C#N       2.45656    1.321890    1.087060   3.1646   78.82 -0.2588  0.0327  0.2915  1201.5800  0.172359 -403.184186 -403.175564 -403.174620 -403.217338  32.924 -1948.628171 -1960.993235 -1972.255139 -1813.182863
95839    gdb_95840                 CC1CC(OCO1)C#C       2.59185    1.328370    1.107490   1.7458   76.57 -0.2564  0.0326  0.2890  1176.0501  0.158878 -422.997334 -422.988673 -422.987729 -423.030412  33.266 -1843.647797 -1855.099837 -1865.768745 -1714.893618
95840    gdb_95841                 CC1CC(OCO1)C#N       2.61617    1.336670    1.111880   2.8921   71.60 -0.2784  0.0128  0.2912  1149.4064  0.148484 -439.103789 -439.095454 -439.094509 -439.136737  31.295 -1761.845097 -1772.612524 -1782.687808 -1639.386715
95841    gdb_95842                 CC1CCCC(C1)C#C       2.25101    1.311010    1.062000   0.5279   90.62 -0.2564  0.0565  0.3130  1284.2121  0.206669 -351.154864 -351.145654 -351.144710 -351.188300  36.485 -2215.165756 -2229.828759 -2242.869651 -2060.406349
95842    gdb_95843                 CC1CCCC(C1)C#N       2.27013    1.320890    1.067160   3.8690   85.39 -0.3035  0.0388  0.3424  1256.2160  0.196515 -367.264392 -367.255548 -367.254603 -367.297678  34.355 -2135.291390 -2149.294881 -2161.742150 -1986.815231
95843    gdb_95844                 CC1CCCC(N1)C#N       2.30306    1.364760    1.091000   4.4536   82.10 -0.2365  0.0297  0.2662  1219.1892  0.184921 -383.300567 -383.291817 -383.290873 -383.333764  33.916 -2009.387357 -2022.560653 -2034.415553 -1867.232723
95844    gdb_95845                 CC1CCCC(O1)C#C       2.27458    1.413890    1.115000   1.2324   83.90 -0.2516  0.0405  0.2921  1209.9414  0.182513 -387.074985 -387.066005 -387.065061 -387.108252  35.062 -2028.707732 -2041.737328 -2053.592228 -1886.957214
95845    gdb_95846                 CC1CCCC(O1)C#N       2.28966    1.426200    1.121840   3.5796   78.79 -0.2723  0.0215  0.2939  1182.3568  0.172132 -403.182675 -403.174013 -403.173069 -403.215845  33.090 -1947.680004 -1960.019969 -1971.281873 -1812.245992
95846    gdb_95847                 CC1CCNC(C1)C#N       2.36308    1.323890    1.082860   3.0631   82.27 -0.2462  0.0332  0.2794  1225.7808  0.185309 -383.302063 -383.293330 -383.292385 -383.335246  33.735 -2010.326110 -2023.510075 -2035.364347 -1868.162691
95847    gdb_95848                 CC1CCOC(C1)C#C       2.38581    1.324930    1.086640   1.3606   83.68 -0.2538  0.0395  0.2932  1230.0284  0.182762 -387.070954 -387.062025 -387.061080 -387.104180  34.884 -2026.178243 -2039.239843 -2051.094115 -1884.401997
95848    gdb_95849                 CC1CCOC(C1)C#N       2.40692    1.333990    1.091880   3.6160   78.57 -0.2751  0.0202  0.2953  1202.8257  0.172368 -403.178501 -403.169880 -403.168936 -403.211628  32.932 -1945.060782 -1957.426474 -1968.688378 -1809.599787
95849    gdb_95850                 CC1CCOC(O1)C#C       2.41462    1.436980    1.148310   1.9073   76.59 -0.2595  0.0364  0.2959  1152.3957  0.158756 -422.996341 -422.987689 -422.986745 -423.029336  33.344 -1843.024681 -1854.482368 -1865.151276 -1714.218419
95850    gdb_95851                 CC1CCOC(O1)C#N       2.43011    1.449280    1.157480   3.5023   71.63 -0.2854  0.0180  0.3034  1124.8192  0.148345 -439.102610 -439.094262 -439.093317 -439.135491  31.435 -1761.105264 -1771.864533 -1781.939817 -1638.604839
95851    gdb_95852                 CC1CNCC(N1)C#N       2.36769    1.376080    1.109410   3.7424   78.88 -0.2136  0.0266  0.2402  1187.0696  0.173707 -399.337645 -399.329004 -399.328060 -399.370765  33.253 -1884.049964 -1896.402479 -1907.664383 -1748.224386
95852    gdb_95853                 CC1CNCC(O1)C#N       2.35654    1.434550    1.138590   2.7371   75.54 -0.2295  0.0175  0.2470  1151.8679  0.160880 -419.219222 -419.210660 -419.209715 -419.252335  32.447 -1822.009405 -1833.522940 -1844.191220 -1692.916998
95853    gdb_95854                 CC1COCC(C1)C#C       2.36640    1.328880    1.077930   1.4917   83.95 -0.2435  0.0547  0.2982  1234.6032  0.182733 -387.070761 -387.061780 -387.060836 -387.104103  34.858 -2026.057134 -2039.086103 -2050.941003 -1884.353679
95854    gdb_95855                 CC1COCC(C1)C#N       2.38904    1.337930    1.082770   4.4925   78.81 -0.2640  0.0362  0.3002  1206.9748  0.172549 -403.179448 -403.170839 -403.169894 -403.212614  32.745 -1945.655033 -1958.028255 -1969.289532 -1810.218510
95855    gdb_95856                 CC1COCC(N1)C#N       2.41820    1.383680    1.106640   4.8637   75.65 -0.2350  0.0265  0.2615  1170.5446  0.160873 -419.214587 -419.206065 -419.205121 -419.247672  32.314 -1819.100900 -1830.639536 -1841.308444 -1689.990924
95856    gdb_95857                 CC1COCC(O1)C#C       2.38130    1.434530    1.130730   0.3474   77.28 -0.2400  0.0368  0.2768  1161.7528  0.158492 -422.988959 -422.980201 -422.979257 -423.022138  33.460 -1838.392410 -1849.783580 -1860.452488 -1709.701609
95857    gdb_95858                 CC1COCC(O1)C#N       2.39923    1.446740    1.137930   3.7700   72.26 -0.2595  0.0168  0.2763  1134.1954  0.148112 -439.095650 -439.087221 -439.086277 -439.128696  31.487 -1756.737801 -1767.446242 -1777.522154 -1634.340915
95858    gdb_95859                 CC1OCCC(O1)C#C       2.46819    1.413840    1.137170   1.4624   76.83 -0.2556  0.0335  0.2891  1155.6056  0.158694 -423.000584 -422.991903 -422.990959 -423.033641  33.394 -1845.687202 -1857.126691 -1867.795599 -1716.919845
95859    gdb_95860                 CC1OCCC(O1)C#N       2.48480    1.425740    1.142520   2.7159   71.86 -0.2773  0.0140  0.2913  1128.7612  0.148257 -439.107203 -439.098837 -439.097893 -439.140148  31.442 -1763.987412 -1774.735387 -1784.811299 -1641.527148
95860    gdb_95861                 CN1CCCC(C1)C#N       2.82409    1.150760    0.863200   4.2312   84.16 -0.2276  0.0404  0.2680  1356.9396  0.184821 -383.297146 -383.288414 -383.287469 -383.330370  33.426 -2007.240649 -2020.425240 -2032.279513 -1865.102958
95861    gdb_95862                 CN1CCNC(C1)C#N       2.91265    1.167410    0.879520   4.5187   80.90 -0.2280  0.0269  0.2549  1321.4577  0.173271 -399.331335 -399.322708 -399.321764 -399.364470  32.865 -1880.090383 -1892.451682 -1903.713586 -1744.274217
95862    gdb_95863                 CN1CCOC(C1)C#C       3.00715    1.173930    0.889100   1.5134   82.87 -0.2200  0.0372  0.2572  1323.2798  0.170763 -403.102339 -403.093509 -403.092565 -403.135545  33.971 -1897.268441 -1909.502984 -1920.764888 -1761.857019
95863    gdb_95864                 CN1CCOC(C1)C#N       3.01596    1.177070    0.891130   4.8436   77.51 -0.2350  0.0158  0.2508  1294.8148  0.160478 -419.208374 -419.199887 -419.198943 -419.241410  31.967 -1815.202187 -1826.762785 -1837.431693 -1686.061462
95864    gdb_95865                 OC1CCCC(C1)C#C       2.29007    1.318660    1.069440   1.3652   83.34 -0.2551  0.0530  0.3082  1228.9757  0.183227 -387.079315 -387.070367 -387.069422 -387.112528  35.276 -2031.424846 -2044.474523 -2056.328795 -1889.640442
95865    gdb_95866                 OC1CCCC(C1)C#N       2.31193    1.327660    1.074730   3.5923   78.18 -0.2714  0.0350  0.3064  1201.1822  0.172939 -403.188493 -403.179881 -403.178937 -403.221601  33.202 -1951.330852 -1963.702192 -1974.964096 -1815.857934
95866    gdb_95867                 OC1CCNC(C1)C#N       2.40743    1.331150    1.090450   2.8894   75.08 -0.2505  0.0293  0.2797  1170.7352  0.161716 -419.225797 -419.217295 -419.216350 -419.258812  32.576 -1826.135276 -1837.686462 -1848.354742 -1696.981374
95867    gdb_95868                 OC1CCOC(C1)C#C       2.42914    1.332620    1.094020   1.7782   76.48 -0.2570  0.0354  0.2924  1175.0140  0.159233 -422.994926 -422.986244 -422.985300 -423.027967  33.692 -1842.136756 -1853.575617 -1864.244525 -1713.359359
95868    gdb_95869                 OC1CCOC(C1)C#N       2.45418    1.340630    1.099650   3.2119   71.43 -0.2755  0.0158  0.2914  1147.9095  0.148811 -439.102001 -439.093624 -439.092680 -439.134941  31.747 -1760.723111 -1771.464182 -1781.540094 -1638.259709
95869    gdb_95870                 OC1CNCC(C1)C#N       2.37625    1.340060    1.093780   2.6581   74.81 -0.2305  0.0307  0.2612  1168.5298  0.161734 -419.225769 -419.217266 -419.216322 -419.258801  32.567 -1826.117706 -1837.668264 -1848.337172 -1696.974471
95870    gdb_95871                 OC1COCC(C1)C#C       2.40605    1.337110    1.084660   0.3409   76.65 -0.2445  0.0495  0.2940  1180.3241  0.159205 -422.993849 -422.985111 -422.984167 -423.026997  33.690 -1841.460929 -1852.864650 -1863.533558 -1712.750675
95871    gdb_95872                 OC1COCC(C1)C#N       2.43166    1.345580    1.089870   3.5882   71.59 -0.2619  0.0309  0.2928  1152.7075  0.148955 -439.102147 -439.093763 -439.092819 -439.135142  31.611 -1760.814727 -1771.551406 -1781.627318 -1638.385838
95872    gdb_95873                 CC1CC(CCO1)C=O       2.24931    1.423510    1.078170   2.1656   78.68 -0.2450 -0.0257  0.2193  1210.5049  0.182535 -424.254037 -424.245121 -424.244176 -424.287733  33.740 -2004.388620 -2017.457750 -2029.312023 -1862.651280
95873    gdb_95874                 CC1CC(OCO1)C=O       2.75582    1.277340    1.107690   2.8410   71.67 -0.2464 -0.0315  0.2149  1172.5585  0.158807 -460.174668 -460.166086 -460.165142 -460.207978  32.075 -1818.250626 -1829.751611 -1840.420519 -1689.386005
95874    gdb_95875                 CC1CCCC(C1)C=O       2.44267    1.236300    1.038700   2.3943   85.34 -0.2477 -0.0194  0.2283  1291.0274  0.206502 -388.333645 -388.324481 -388.323537 -388.367474  35.252 -2190.676590 -2205.367830 -2218.408722 -2035.907770
95875    gdb_95876                 CC1CCCC(O1)C=O       2.11597    1.539390    1.130090   2.6191   78.91 -0.2359 -0.0244  0.2115  1186.1656  0.182476 -424.252924 -424.244034 -424.243090 -424.286410  33.847 -2003.690203 -2016.775648 -2028.630548 -1861.821086
95876    gdb_95877                 CC1CCCN(C1)C=O       2.94365    1.119550    0.878810   3.9933   84.52 -0.2358  0.0341  0.2699  1372.0082  0.196339 -404.403684 -404.394810 -404.393866 -404.437286  34.028 -2086.022521 -2100.006559 -2112.454455 -1937.488631
95877    gdb_95878                 CC1CCOC(C1)C=O       2.54570    1.268400    1.085100   2.7470   78.73 -0.2368 -0.0246  0.2121  1227.3518  0.182469 -424.248850 -424.239947 -424.239003 -424.282407  33.789 -2001.133731 -2014.211019 -2026.065919 -1859.309167
95878    gdb_95879                 CC1CCOC(O1)C=O       2.22277    1.568360    1.157440   1.9500   71.43 -0.2424 -0.0375  0.2049  1130.4003  0.158438 -460.173545 -460.164849 -460.163904 -460.207064  32.364 -1817.545933 -1828.975382 -1839.643662 -1688.812462
95879    gdb_95880                 CC1CN(CCO1)C=O       3.24024    1.121260    0.895970   3.0461   77.95 -0.2357  0.0279  0.2636  1313.9955  0.172130 -440.322746 -440.314079 -440.313135 -440.356254  32.599 -1898.899965 -1911.236164 -1922.498068 -1763.422027
95880    gdb_95881                 CC1COCC(C1)C=O       2.17988    1.455560    1.087190   2.4977   78.47 -0.2493 -0.0223  0.2270  1207.7503  0.182678 -424.250785 -424.241883 -424.240939 -424.284398  33.613 -2002.347961 -2015.425876 -2027.280776 -1860.558537
95881    gdb_95882                 CC1COCC(N1)C=O       2.71923    1.252940    1.029630   3.6034   75.46 -0.2230 -0.0258  0.1971  1228.2062  0.171108 -440.288384 -440.279554 -440.278610 -440.322027  33.163 -1877.337501 -1889.571416 -1900.833320 -1741.944276
95882    gdb_95883                 CC1COCC(O1)C=O       2.19797    1.576840    1.158080   2.2004   72.17 -0.2365 -0.0279  0.2086  1130.9650  0.158480 -460.167811 -460.159176 -460.158232 -460.201084  32.246 -1813.947796 -1825.415523 -1836.084431 -1685.059958
95883    gdb_95884                 CC1OCCC(O1)C=O       2.27953    1.541930    1.153960   2.5311   71.88 -0.2459 -0.0313  0.2147  1130.7546  0.158597 -460.178106 -460.169499 -460.168555 -460.211400  32.216 -1820.408002 -1831.893299 -1842.562207 -1691.533341
95884    gdb_95885                 CN1CCOC(C1)C=O       2.67157    1.233630    0.884670   2.7349   76.82 -0.2238 -0.0290  0.1948  1313.3732  0.170637 -440.283485 -440.274641 -440.273697 -440.317258  32.845 -1874.263334 -1886.488464 -1897.750368 -1738.951686
95885    gdb_95886                 OC1CCCC(C1)C=O       2.74557    1.101180    0.913680   2.9020   78.92 -0.2484 -0.0232  0.2252  1327.8539  0.183068 -424.256071 -424.246969 -424.246025 -424.290272  34.222 -2005.664974 -2018.617387 -2030.472287 -1864.244525
95886    gdb_95887                 OC1CCCN(C1)C=O       3.01215    1.121290    0.882950   2.8995   77.22 -0.2390  0.0291  0.2681  1313.6799  0.172806 -440.327253 -440.318642 -440.317698 -440.360639  32.833 -1901.728148 -1914.099488 -1925.361392 -1766.173654
95887    gdb_95888                 OC1CCOC(C1)C=O       2.79774    1.221750    0.973890   3.9375   71.80 -0.2511 -0.0236  0.2275  1229.6145  0.158864 -460.176160 -460.167438 -460.166494 -460.209866  32.592 -1819.186869 -1830.600003 -1841.268911 -1690.570742
95888    gdb_95889                 OC1COCC(C1)C=O       2.21939    1.464250    1.102060   1.8762   71.30 -0.2478 -0.0255  0.2223  1151.2516  0.159150 -460.173872 -460.165194 -460.164249 -460.207329  32.467 -1817.751128 -1829.191873 -1839.860153 -1688.978752
95889    gdb_95890                CC1CCCC(C=O)=C1       2.89443    1.103960    0.842070   3.5503   88.40 -0.2453 -0.0481  0.1972  1397.2815  0.183297 -387.137417 -387.128575 -387.127631 -387.170977  33.683 -2067.884373 -2081.000567 -2092.855467 -1926.317716
95890    gdb_95891                CC1CCNC(C=O)=N1       3.08635    1.174590    0.887790   2.9206   80.47 -0.2276 -0.0572  0.1704  1307.8267  0.160346 -419.245552 -419.236803 -419.235859 -419.279128  32.606 -1838.531717 -1849.927907 -1860.596815 -1709.729847
95891    gdb_95892                CC1CCOC(C=O)=N1       3.12426    1.181280    0.898570   3.9995   76.31 -0.2547 -0.0612  0.1935  1285.4147  0.147732 -439.114563 -439.106031 -439.105087 -439.148028  31.336 -1768.605879 -1779.249686 -1789.325598 -1646.471919
95892    gdb_95893                CC1COCC(C=O)=C1       3.04599    1.126650    0.864580   3.7459   81.42 -0.2495 -0.0570  0.1925  1335.4631  0.159161 -423.051411 -423.042740 -423.041796 -423.084887  32.222 -1877.581602 -1889.027366 -1899.696274 -1749.077171
95893    gdb_95894                CC1OCCC(C=O)=C1       3.16607    1.109490    0.868620   2.7529   81.75 -0.2510 -0.0557  0.1953  1330.7939  0.159009 -423.056157 -423.047521 -423.046577 -423.089620  32.246 -1880.559759 -1892.027486 -1902.696394 -1752.047171
95894    gdb_95895                CN1CCCC(=C1)C=O       3.12112    1.110950    0.845870   6.0415   90.30 -0.2002 -0.0167  0.1835  1367.7276  0.172302 -403.187760 -403.178874 -403.177930 -403.221552  32.784 -1950.870888 -1963.070290 -1974.332194 -1815.827186
95895    gdb_95896                OC1CCCC(C=O)=C1       2.97992    1.100040    0.842210   2.9742   80.64 -0.2496 -0.0550  0.1946  1344.8745  0.159583 -423.058873 -423.050210 -423.049266 -423.092325  32.603 -1882.264074 -1893.714858 -1904.383766 -1753.744583
95896    gdb_95897                OC1COCC(C=O)=C1       3.13449    1.124040    0.866530   3.4749   73.83 -0.2523 -0.0629  0.1894  1282.4004  0.135412 -458.971656 -458.963131 -458.962186 -459.005065  31.188 -1691.201388 -1700.961036 -1710.443324 -1575.769853
95897    gdb_95898                 CC1(CCCC1O)C#C       2.11487    1.582710    1.283890   1.3636   83.09 -0.2578  0.0546  0.3123  1121.9093  0.181434 -387.073453 -387.063716 -387.062772 -387.107935  37.019 -2027.746388 -2040.300960 -2052.155860 -1886.758293
95898    gdb_95899                 CC1(CCCC1O)C#N       2.12118    1.595830    1.295110   3.8237   77.85 -0.2821  0.0372  0.3193  1095.9347  0.171188 -403.182731 -403.173359 -403.172415 -403.216770  34.950 -1947.715145 -1959.609578 -1970.871482 -1812.826438
95899    gdb_95900                 CC1(COCC1O)C#C       2.16868    1.603450    1.298390   1.5795   76.47 -0.2452  0.0487  0.2939  1078.5110  0.157322 -422.990405 -422.980919 -422.979975 -423.024333  35.383 -1839.299788 -1850.234132 -1860.903040 -1711.078991
95900    gdb_95901                 CC1(COCC1O)C#N       2.16428    1.624110    1.307210   3.9136   71.32 -0.2626  0.0302  0.2929  1053.3938  0.147119 -439.098148 -439.089003 -439.088059 -439.131975  33.293 -1758.305318 -1768.564463 -1778.640375 -1636.398517
95901    gdb_95902                 CC1(NCCC1N)C#N       2.13085    1.619080    1.302310   3.5219   78.36 -0.2376  0.0349  0.2725  1091.3972  0.172651 -399.342200 -399.332882 -399.331938 -399.376038  35.025 -1886.908268 -1898.835959 -1910.097863 -1751.533241
95902    gdb_95903                 CC1(NCCC1O)C#N       2.07860    1.599090    1.277790   3.2931   75.32 -0.2457  0.0344  0.2801  1092.1660  0.159760 -419.221282 -419.212058 -419.211114 -419.255590  34.294 -1823.302073 -1834.400197 -1845.069105 -1694.959540
95903    gdb_95904                 CC1(OCCC1O)C#C       2.24367    1.546780    1.325830   2.6843   76.72 -0.2472  0.0440  0.2912  1079.9580  0.157052 -422.994410 -422.984949 -422.984005 -423.028419  35.535 -1841.812961 -1852.762993 -1863.431901 -1713.642993
95904    gdb_95905                 CC1(OCCC1O)C#N       2.24591    1.558130    1.336080   4.4534   71.60 -0.2706  0.0264  0.2970  1054.8904  0.146768 -439.102164 -439.093055 -439.092111 -439.135875  33.525 -1760.825395 -1771.107129 -1781.183041 -1638.845803
95905    gdb_95906                 CC1CCCC1(C)C#C       2.18463    1.452330    1.160430   0.7057   90.68 -0.2527  0.0607  0.3134  1215.2110  0.205255 -351.147251 -351.137425 -351.136480 -351.181213  38.190 -2210.388530 -2224.664987 -2237.705252 -2055.959192
95906    gdb_95907                 CC1CCCC1(C)C#N       2.17818    1.466370    1.168690   4.1504   85.17 -0.3013  0.0428  0.3440  1188.6430  0.195106 -367.256832 -367.247350 -367.246406 -367.290677  36.059 -2130.547422 -2144.150562 -2156.598458 -1982.422040
95907    gdb_95908                 CC1CCCC1(N)C#N       2.22813    1.483240    1.173000   4.6047   81.84 -0.2566  0.0299  0.2865  1163.5631  0.183786 -383.299066 -383.289558 -383.288614 -383.333077  35.821 -2008.445466 -2021.143111 -2032.998011 -1866.801624
95908    gdb_95909                 CC1CCCC1(O)C#C       2.29496    1.484970    1.162940   1.0858   83.94 -0.2576  0.0388  0.2964  1169.7083  0.181272 -387.075843 -387.066096 -387.065152 -387.110116  37.103 -2029.246134 -2041.794432 -2053.649332 -1888.126890
95909    gdb_95910                 CC1CCCC1(O)C#N       2.28562    1.497940    1.170830   3.4950   78.60 -0.2939  0.0210  0.3149  1143.9934  0.171080 -403.183215 -403.173868 -403.172924 -403.217234  34.970 -1948.018859 -1959.928980 -1971.190884 -1813.117602
95910    gdb_95911                 CC1CCNC1(C)C#N       2.01917    1.525600    1.235350   3.4557   82.59 -0.2383  0.0325  0.2708  1161.0858  0.183484 -383.296848 -383.287525 -383.286581 -383.331126  35.469 -2007.053651 -2019.867385 -2031.722285 -1865.577354
95911    gdb_95912                 CC1CCOC1(C)C#C       2.09422    1.520480    1.232020   1.7847   84.11 -0.2450  0.0432  0.2882  1161.9205  0.180768 -387.069398 -387.059803 -387.058859 -387.103637  36.715 -2025.201839 -2037.845518 -2049.700418 -1884.061260
95912    gdb_95913                 CC1CCOC1(C)C#N       2.07903    1.536100    1.244760   4.6349   78.75 -0.2710  0.0246  0.2956  1136.3987  0.170592 -403.177379 -403.168146 -403.167202 -403.211465  34.621 -1944.356717 -1956.338374 -1967.600278 -1809.497503
95913    gdb_95914                 CC1COCC1(C)C#C       2.22894    1.469020    1.182590   1.2660   83.70 -0.2461  0.0507  0.2968  1165.8745  0.181326 -387.066449 -387.056835 -387.055891 -387.100358  36.509 -2023.351315 -2035.983071 -2047.837971 -1882.003657
95914    gdb_95915                 CC1COCC1(C)C#N       2.09953    1.497230    1.208310   3.8246   78.42 -0.2658  0.0349  0.3007  1145.5997  0.171144 -403.173132 -403.163907 -403.162963 -403.207476  34.306 -1941.691686 -1953.678363 -1964.940267 -1806.994369
95915    gdb_95916                 CC1COCC1(N)C#N       2.28470    1.496270    1.197620   3.0074   75.16 -0.2556  0.0236  0.2792  1113.9375  0.160063 -419.217252 -419.208086 -419.207142 -419.251010  33.983 -1820.773212 -1831.907731 -1842.576640 -1692.085549
95916    gdb_95917                 CC1COCC1(O)C#C       2.31558    1.504310    1.183560   1.6829   76.99 -0.2449  0.0303  0.2752  1122.8117  0.157212 -422.992967 -422.983411 -422.982467 -423.027148  35.470 -1840.907466 -1851.797884 -1862.466792 -1712.845429
95917    gdb_95918                 CC1COCC1(O)C#N       2.30445    1.517870    1.191710   2.1195   71.84 -0.2630  0.0116  0.2746  1097.4895  0.146854 -439.098842 -439.089622 -439.088678 -439.133026  33.418 -1758.740810 -1768.952891 -1779.028803 -1637.058029
95918    gdb_95919                 CC1OCCC1(C)C#C       2.25419    1.467290    1.196360   0.8460   83.96 -0.2463  0.0522  0.2985  1162.5552  0.181128 -387.071272 -387.061597 -387.060653 -387.105569  36.599 -2026.377791 -2038.971269 -2050.826169 -1885.273607
95919    gdb_95920                 CC1OCCC1(C)C#N       2.10749    1.560560    1.265560   3.8007   78.52 -0.2593  0.0339  0.2933  1119.5130  0.170826 -403.177008 -403.167773 -403.166829 -403.211659  34.457 -1944.123911 -1956.104313 -1967.366217 -1809.619239
95920    gdb_95921                 CC1OCCC1(N)C#N       2.30119    1.501370    1.208990   3.7863   75.27 -0.2548  0.0281  0.2829  1110.5941  0.159868 -419.221931 -419.212756 -419.211812 -419.255694  34.112 -1823.709326 -1834.838199 -1845.507107 -1695.024801
95921    gdb_95922                 CC1OCCC1(O)C#C       2.39051    1.486080    1.198470   2.4429   77.33 -0.2425  0.0306  0.2731  1117.8520  0.157064 -422.996722 -422.987220 -422.986276 -423.030811  35.551 -1843.263762 -1854.188066 -1864.856974 -1715.143994
95922    gdb_95923                 CC1OCCC1(O)C#N       2.24580    1.553780    1.292620   3.7602   71.40 -0.2644  0.0080  0.2724  1068.0711  0.146852 -439.099306 -439.090147 -439.089203 -439.133370  33.484 -1759.031974 -1769.282333 -1779.358245 -1637.273892
95923    gdb_95924                 CC1OCOC1(C)C#C       2.22082    1.568060    1.306980   1.1542   76.67 -0.2514  0.0348  0.2862  1090.5476  0.156982 -422.995774 -422.986425 -422.985481 -423.030083  34.949 -1842.668883 -1853.689196 -1864.358104 -1714.687168
95924    gdb_95925                 CC1OCOC1(C)C#N       2.20645    1.532260    1.272680   3.2862   71.82 -0.2815  0.0143  0.2958  1085.3734  0.146658 -439.103314 -439.094349 -439.093405 -439.137071  32.961 -1761.547030 -1771.919126 -1781.995038 -1639.596303
95925    gdb_95926                 CN1CCCC1(C)C#N       1.88513    1.622250    1.467460   3.4022   82.21 -0.2301  0.0386  0.2687  1102.0471  0.182978 -383.294130 -383.284573 -383.283629 -383.328647  35.291 -2005.348082 -2018.014978 -2029.869878 -1864.021760
95926    gdb_95927                 NC1(CCCC1O)C#N       2.10320    1.522170    1.222330   3.9671   75.15 -0.2696  0.0245  0.2940  1116.8257  0.161174 -419.229224 -419.220380 -419.219435 -419.262969  33.761 -1828.285750 -1839.622327 -1850.290608 -1699.589929
95927    gdb_95928                 NC1(COCC1O)C#N       2.33090    1.452690    1.263720   2.0596   68.56 -0.2667  0.0161  0.2829  1063.9787  0.137122 -455.144945 -455.136370 -455.135425 -455.178271  32.072 -1639.066686 -1648.794330 -1658.276619 -1523.222877
95928    gdb_95929                 NC1CCCC1(N)C#N       2.11368    1.583120    1.295280   4.7949   77.85 -0.2432  0.0291  0.2723  1096.7936  0.173137 -399.343990 -399.334633 -399.333689 -399.378119  35.206 -1888.031509 -1899.934727 -1911.196631 -1752.839087
95929    gdb_95930                 NC1COCC1(N)C#N       2.27147    1.524150    1.308280   4.2511   71.57 -0.2470  0.0222  0.2692  1057.7927  0.149426 -435.261681 -435.252791 -435.251847 -435.295103  33.316 -1700.048638 -1710.467170 -1720.543082 -1577.527506
95930    gdb_95931                 NC1COCC1(O)C#N       2.35521    1.456340    1.274910   2.1367   68.88 -0.2494  0.0021  0.2515  1059.7761  0.136589 -455.141441 -455.132692 -455.131748 -455.175183  32.546 -1636.867894 -1646.486352 -1655.969268 -1521.285129
95931    gdb_95932                 OC1CCCC1(O)C#C       2.16291    1.506970    1.216190   0.8484   76.82 -0.2495  0.0271  0.2766  1123.2195  0.158193 -423.001945 -422.992699 -422.991755 -423.036136  35.311 -1846.541241 -1857.626188 -1868.295096 -1718.485480
95932    gdb_95933                 OC1CCCC1(O)C#N       2.31122    1.507780    1.192020   4.1412   71.56 -0.2712  0.0110  0.2822  1097.5791  0.147625 -439.108354 -439.099346 -439.098401 -439.142531  33.570 -1764.709675 -1775.054789 -1785.130073 -1643.022502
95933    gdb_95934                 OC1CNCC1(O)C#N       2.24550    1.527510    1.212660   2.6644   68.44 -0.2394  0.0023  0.2417  1073.4386  0.136407 -455.144465 -455.135610 -455.134666 -455.178098  32.901 -1638.765481 -1648.317423 -1657.800339 -1523.114318
95934    gdb_95935                 OC1COCC1(O)C#C       2.20545    1.527780    1.232500   1.6076   70.10 -0.2470  0.0154  0.2624  1077.1379  0.134341 -458.918259 -458.909329 -458.908385 -458.952148  33.565 -1657.694290 -1667.199797 -1676.682713 -1542.563959
95935    gdb_95936                 OC1COCC1(O)C#N       2.19271    1.546840    1.241510   3.5695   64.89 -0.2752  0.0001  0.2753  1051.8963  0.123923 -475.023135 -475.014489 -475.013545 -475.056972  31.568 -1574.900753 -1583.695292 -1592.585212 -1466.115165
95936    gdb_95937                 CC1(CCCC1O)C=O       1.99711    1.526080    1.196070   2.9954   78.03 -0.2451 -0.0182  0.2269  1161.1153  0.181782 -424.251946 -424.242494 -424.241550 -424.286599  35.546 -2003.076499 -2015.809284 -2027.664184 -1861.939685
95937    gdb_95938                 CC1(COCC1O)C=O       2.10466    1.560850    1.196300   3.2975   71.38 -0.2540 -0.0244  0.2297  1112.5179  0.157703 -460.167868 -460.158527 -460.157583 -460.202795  33.952 -1813.983564 -1825.008270 -1835.677178 -1686.133626
95938    gdb_95939                 CC1(OCCC1O)C=O       2.18680    1.466350    1.366430   1.1136   71.20 -0.2393 -0.0304  0.2089  1079.4170  0.157322 -460.176917 -460.167608 -460.166664 -460.211202  34.229 -1819.661893 -1830.706679 -1841.375587 -1691.409094
95939    gdb_95940                 CC1CCCC1(C)C=O       1.96143    1.508430    1.181180   2.6202   85.17 -0.2449 -0.0156  0.2293  1212.3892  0.205254 -388.325715 -388.316013 -388.315069 -388.360743  36.745 -2185.700443 -2200.054084 -2213.094976 -2031.684007
95940    gdb_95941                 CC1CCCC1(O)C=O       2.00464    1.528890    1.258580   2.8852   77.92 -0.2510 -0.0265  0.2245  1147.9891  0.181008 -424.254683 -424.244889 -424.243945 -424.289751  36.030 -2004.793991 -2017.312168 -2029.167068 -1863.917593
95941    gdb_95942                 CC1CCOC1(C)C=O       1.90932    1.567510    1.328010   2.1061   78.34 -0.2383 -0.0250  0.2132  1137.4436  0.180945 -424.250484 -424.240888 -424.239944 -424.285700  35.434 -2002.159081 -2014.801505 -2026.656405 -1861.375554
95942    gdb_95943                 CC1COCC1(C)C=O       2.03480    1.524520    1.188080   3.5114   78.05 -0.2525 -0.0232  0.2293  1167.2765  0.181432 -424.243472 -424.233989 -424.233045 -424.278318  35.069 -1997.758988 -2010.472320 -2022.327220 -1856.743283
95943    gdb_95944                 CC1COCC1(O)C=O       2.11951    1.525690    1.286120   1.6790   71.15 -0.2575 -0.0363  0.2212  1094.6267  0.157823 -460.173500 -460.164295 -460.163351 -460.207587  33.850 -1817.517695 -1828.627742 -1839.296650 -1689.140649
95944    gdb_95945                 CC1OCCC1(C)C=O       2.06372    1.501540    1.242640   1.6860   78.42 -0.2503 -0.0287  0.2216  1150.3353  0.181256 -424.249197 -424.239602 -424.238658 -424.284110  35.245 -2001.351477 -2013.994528 -2025.849428 -1860.377815
95945    gdb_95946                 CC1OCCC1(O)C=O       2.10154    1.536930    1.272880   1.8434   71.71 -0.2502 -0.0377  0.2125  1101.5530  0.157119 -460.175689 -460.166182 -460.165238 -460.210685  34.307 -1818.891312 -1829.811851 -1840.480759 -1691.084672
95946    gdb_95947                 CC1OCOC1(C)C=O       2.15856    1.505650    1.400570   2.3243   70.97 -0.2446 -0.0304  0.2142  1074.3967  0.156876 -460.176411 -460.167038 -460.166094 -460.210741  33.914 -1819.344374 -1830.348999 -1841.017907 -1691.119812
95947    gdb_95948                 OC1CCCC1(O)C=O       2.11198    1.573580    1.301470   2.9362   70.89 -0.2479 -0.0269  0.2211  1075.3210  0.158536 -460.182773 -460.173903 -460.172958 -460.216568  33.719 -1823.336586 -1834.656848 -1845.325129 -1694.776307
95948    gdb_95949                 OC1COCC1(O)C=O       2.20655    1.615770    1.333160   1.7531   64.03 -0.2524 -0.0375  0.2149  1019.0553  0.135110 -496.101152 -496.092731 -496.091787 -496.134369  31.645 -1635.785441 -1645.609722 -1655.092638 -1519.977400
95949    gdb_95950                  CC1CCCC11CCC1       2.49878    1.411150    1.177550   0.0550   91.09 -0.2763  0.0724  0.3488  1220.3028  0.230820 -352.368173 -352.358977 -352.358033 -352.402298  35.973 -2348.676453 -2365.125347 -2379.352231 -2180.978438
95950    gdb_95951                  CC1CCCC11CCO1       2.39653    1.528500    1.151060   1.4600   84.72 -0.2343  0.0816  0.3159  1186.6947  0.207014 -388.296504 -388.287640 -388.286696 -388.331724  34.227 -2167.370278 -2182.249771 -2195.290663 -2013.474323
95951    gdb_95952                  CC1CCCC11COC1       2.57939    1.382680    1.182610   2.0161   83.61 -0.2410  0.0622  0.3032  1180.4405  0.207156 -388.287007 -388.278018 -388.277074 -388.321275  34.093 -2161.410825 -2176.211880 -2189.252772 -2006.917482
95952    gdb_95953                  CC1CCOC11CCC1       2.57361    1.461990    1.246260   1.3731   84.62 -0.2339  0.0739  0.3078  1154.4086  0.206856 -388.296304 -388.287438 -388.286494 -388.329905  34.439 -2167.244776 -2182.123014 -2195.163906 -2012.332884
95953    gdb_95954                  CC1CCOC11COC1       2.49541    1.563710    1.165390   2.6965   77.53 -0.2429  0.0705  0.3135  1128.9798  0.183120 -424.214456 -424.205844 -424.204900 -424.248016  32.645 -1979.551187 -1992.811079 -2004.665979 -1837.728505
95954    gdb_95955                  CC1COCC11CCC1       2.58029    1.432520    1.187630   1.6941   84.34 -0.2380  0.0757  0.3137  1173.4330  0.206785 -388.287989 -388.278938 -388.277994 -388.322562  34.317 -2162.027039 -2176.789188 -2189.830080 -2007.725086
95955    gdb_95956                  CC1COCC11CCO1       2.47285    1.536170    1.152190   2.5806   77.44 -0.2333  0.0737  0.3070  1144.3571  0.183279 -424.214096 -424.205514 -424.204570 -424.248045  32.528 -1979.325283 -1992.604001 -2004.458901 -1837.746703
95956    gdb_95957                  CC1COCC11COC1       2.49399    1.467050    1.114080   1.7428   77.13 -0.2462  0.0627  0.3090  1160.2616  0.183496 -424.205802 -424.197207 -424.196263 -424.240676  32.221 -1974.120724 -1987.391284 -1999.246184 -1833.122589
95957    gdb_95958                  CC1OCCC11CCC1       2.56814    1.453080    1.158080   1.5380   84.72 -0.2386  0.0787  0.3173  1180.7431  0.206973 -388.292546 -388.283745 -388.282800 -388.326184  34.298 -2164.886597 -2179.805624 -2192.845888 -2009.997923
95958    gdb_95959                  CC1OCCC11CCO1       2.55276    1.522140    1.169600   2.0197   77.82 -0.2417  0.0782  0.3199  1136.6656  0.182991 -424.219451 -424.210801 -424.209857 -424.254257  32.701 -1982.685594 -1995.921641 -2007.776541 -1841.644789
95959    gdb_95960                  CC1OCCC11COC1       2.61588    1.444670    1.149350   0.9088   77.41 -0.2483  0.0655  0.3138  1143.5576  0.183153 -424.210505 -424.201852 -424.200908 -424.244569  32.473 -1977.071899 -1990.306063 -2002.160963 -1835.565481
95960    gdb_95961                  CC1OCOC11CCC1       2.62448    1.516750    1.245460   1.2118   77.67 -0.2459  0.0813  0.3272  1109.1803  0.182856 -424.223214 -424.214532 -424.213588 -424.257127  32.826 -1985.046910 -1998.262877 -2010.117777 -1843.445739
95961    gdb_95962                  CC1OCOC11COC1       2.79789    1.455510    1.228880   1.4110   70.36 -0.2518  0.0683  0.3201  1079.6777  0.158931 -460.139177 -460.130617 -460.129673 -460.173160  31.126 -1795.979704 -1807.494494 -1818.163402 -1667.537397
95962    gdb_95963                  OC1CCCC11CCC1       2.45095    1.470820    1.213800   1.4992   84.14 -0.2544  0.0638  0.3182  1161.8237  0.207365 -388.295046 -388.286164 -388.285220 -388.328814  34.743 -2166.455370 -2181.323568 -2194.364460 -2011.648272
95963    gdb_95964                  OC1CCCC11CCO1       2.51296    1.574900    1.186740   1.8591   77.29 -0.2317  0.0677  0.2995  1119.2997  0.183418 -424.221786 -424.212974 -424.212029 -424.256332  33.207 -1984.150828 -1997.285218 -2009.139491 -1842.946870
95964    gdb_95965                  OC1CCCC11COC1       2.53935    1.449700    1.187320   2.8599   76.74 -0.2425  0.0536  0.2961  1130.8912  0.183512 -424.213203 -424.204423 -424.203479 -424.247555  32.933 -1978.764918 -1991.919389 -2003.774289 -1837.439223
95965    gdb_95966                  OC1CCOC11CCC1       2.69954    1.476180    1.259500   2.5212   78.28 -0.2343  0.0658  0.3001  1105.4597  0.183290 -424.222053 -424.213548 -424.212604 -424.255138  33.191 -1984.318372 -1997.645409 -2009.500309 -1842.197624
95966    gdb_95967                  OC1CCOC11COC1       2.56941    1.574760    1.182850   4.0471   70.83 -0.2392  0.0595  0.2988  1082.0824  0.159385 -460.137187 -460.128692 -460.127748 -460.170875  31.538 -1794.730961 -1806.286539 -1816.955447 -1666.103538
95967    gdb_95968                  OC1COCC11CCC1       2.64317    1.464880    1.205150   1.6388   77.73 -0.2428  0.0696  0.3124  1121.4947  0.183297 -424.213559 -424.204860 -424.203915 -424.247139  33.071 -1978.988311 -1992.193610 -2004.047883 -1837.178180
95968    gdb_95969                  OC1COCC11CCO1       2.57157    1.562870    1.174580   1.8173   70.50 -0.2327  0.0557  0.2884  1087.9505  0.159555 -460.137635 -460.129163 -460.128219 -460.171583  31.513 -1795.012085 -1806.582096 -1817.251004 -1666.547815
95969    gdb_95970                  OC1COCC11COC1       2.71796    1.446430    1.210970   2.1583   70.37 -0.2474  0.0600  0.3074  1080.0167  0.159487 -460.131516 -460.122928 -460.121984 -460.165689  31.246 -1791.172357 -1802.669577 -1813.338485 -1662.849277
95970    gdb_95971                 CC(=O)C1CCCC1O       2.31667    1.439130    1.069800   3.2810   78.09 -0.2484 -0.0207  0.2278  1213.1983  0.182818 -424.264896 -424.255652 -424.254708 -424.299693  34.574 -2011.202741 -2024.066048 -2035.920948 -1870.156288
95971    gdb_95972                 CC(=O)C1COCC1O       2.28630    1.542090    1.172480   3.2254   71.07 -0.2499 -0.0299  0.2200  1122.9468  0.158650 -460.181447 -460.172369 -460.171425 -460.216079  32.927 -1822.504509 -1833.694250 -1844.363158 -1694.469455
95972    gdb_95973                 CC(=O)C1OCCC1O       2.20019    1.627990    1.123180   2.2058   71.00 -0.2405 -0.0328  0.2077  1133.5913  0.158524 -460.184096 -460.175009 -460.174065 -460.218898  33.120 -1824.166780 -1835.350873 -1846.019781 -1696.238403
95973    gdb_95974                 CC1CCCC1C(C)=O       2.61632    1.210770    1.078280   2.5910   84.94 -0.2384 -0.0080  0.2304  1277.6121  0.205503 -388.335429 -388.325457 -388.324513 -388.371109  36.563 -2191.796066 -2205.980279 -2219.021171 -2038.188765
95974    gdb_95975                 CC1CCCC1C(N)=O       2.67614    1.212740    1.097980   3.3751   81.38 -0.2408  0.0336  0.2745  1240.2393  0.195289 -404.407524 -404.397666 -404.396721 -404.442919  36.239 -2088.432156 -2101.798725 -2114.245993 -1941.023389
95975    gdb_95976                 CC1CCCN1C(C)=O       2.50335    1.395730    1.007440   3.7610   82.99 -0.2296  0.0366  0.2662  1258.5740  0.194786 -404.407137 -404.397590 -404.396646 -404.441494  35.482 -2088.189310 -2101.751034 -2114.198930 -1940.129189
95976    gdb_95977                 CC1CCCN1C(N)=O       2.56352    1.409610    1.014540   3.8903   79.36 -0.2263  0.0630  0.2893  1223.6516  0.184506 -420.469804 -420.460587 -420.459643 -420.503713  34.895 -1978.909245 -1991.788867 -2003.643767 -1836.945374
95977    gdb_95978         CC1CC[NH2+]C1C([O-])=O       2.30341    1.541900    1.095160   5.2246   74.16 -0.2394  0.0224  0.2618  1155.1475  0.173001 -440.334906 -440.326312 -440.325368 -440.368705  32.578 -1906.530474 -1918.912482 -1930.174386 -1771.235141
95978    gdb_95979                 CC1CCOC1C(C)=O       2.22105    1.531310    1.178150   2.7658   78.06 -0.2282 -0.0164  0.2117  1166.1482  0.181532 -424.255493 -424.245844 -424.244899 -424.290435  35.013 -2005.302273 -2017.911439 -2029.765712 -1864.346809
95979    gdb_95980                 CC1CCOC1C(N)=O       2.27768    1.571160    1.111650   3.1619   74.47 -0.2329  0.0301  0.2630  1149.2149  0.172040 -440.333293 -440.324257 -440.323313 -440.367610  34.009 -1905.518302 -1917.622951 -1928.884855 -1770.548019
95980    gdb_95981         CC1C[NH2+]CC1C([O-])=O       2.25746    1.593430    1.239230   5.7950   74.04 -0.2471  0.0278  0.2749  1095.4721  0.173492 -440.331594 -440.323140 -440.322196 -440.364919  32.140 -1904.452164 -1916.922023 -1928.183927 -1768.859392
95981    gdb_95982                 CC1COCC1C(C)=O       2.40655    1.376930    1.100180   3.0714   77.98 -0.2412 -0.0186  0.2226  1204.7870  0.181884 -424.253849 -424.244235 -424.243290 -424.289684  34.810 -2004.270649 -2016.901777 -2028.756050 -1863.875550
95982    gdb_95983                 CC1COCC1C(N)=O       2.45337    1.391320    1.116950   4.1105   74.50 -0.2406  0.0241  0.2647  1165.4557  0.171701 -440.327050 -440.317556 -440.316612 -440.362249  34.461 -1901.600764 -1913.418013 -1924.679917 -1767.183943
95983    gdb_95984         CC1[NH2+]CCC1C([O-])=O       2.23835    1.546030    1.233680   5.8335   74.45 -0.2473  0.0275  0.2748  1110.6623  0.173328 -440.334477 -440.325962 -440.325018 -440.367758  32.301 -1906.261273 -1918.692854 -1929.954758 -1770.640890
95984    gdb_95985                 CC1OCCC1C(C)=O       2.71958    1.221780    1.093480   1.7527   78.10 -0.2454 -0.0164  0.2289  1227.0286  0.181549 -424.258115 -424.248391 -424.247447 -424.293471  35.005 -2006.947602 -2019.509705 -2031.364605 -1866.251927
95985    gdb_95986                 CC1OCCC1C(N)=O       2.77720    1.233220    1.111260   2.9486   74.49 -0.2452  0.0246  0.2698  1187.8502  0.171406 -440.330539 -440.320969 -440.320025 -440.365577  34.633 -1903.790142 -1915.559701 -1926.821605 -1769.272293
95986    gdb_95987                 CC1OCOC1C(C)=O       2.33738    1.559790    1.193880   3.1966   71.59 -0.2386 -0.0214  0.2171  1115.7384  0.157355 -460.180768 -460.171318 -460.170374 -460.215619  33.440 -1822.078431 -1833.034738 -1843.703646 -1694.180801
95987    gdb_95988                 CC1OCOC1C(N)=O       2.38160    1.571540    1.228980   4.0553   67.97 -0.2411  0.0155  0.2566  1073.9167  0.147234 -476.252806 -476.243551 -476.242607 -476.287479  33.029 -1718.678753 -1728.868244 -1738.944156 -1597.046801
95988    gdb_95989          C[NH+]1CCCC1C([O-])=O       2.46476    1.387110    1.116760   5.1835   74.01 -0.2400  0.0207  0.2607  1168.6556  0.172564 -440.326148 -440.317425 -440.316481 -440.360487  32.400 -1901.034750 -1913.335809 -1924.597713 -1766.078272
95989    gdb_95990                 NC(=O)C1CCCC1O       2.85752    1.263110    1.051680   4.7354   75.19 -0.2475  0.0180  0.2655  1202.7730  0.172518 -440.341051 -440.331906 -440.330962 -440.375964  33.946 -1910.386517 -1922.422767 -1933.684671 -1775.790229
95990    gdb_95991                 NC(=O)C1COCC1O       2.76032    1.379250    1.039580   2.6374   67.63 -0.2437  0.0271  0.2708  1143.0517  0.149232 -476.254069 -476.245594 -476.244649 -476.288179  31.873 -1719.471296 -1730.150245 -1740.225529 -1597.486057
95991    gdb_95992                 NC(=O)C1OCCC1O       2.20484    1.734020    1.135990   3.8744   67.23 -0.2457  0.0142  0.2599  1083.3901  0.148569 -476.262403 -476.253810 -476.252866 -476.296363  32.354 -1724.700956 -1735.305858 -1745.381771 -1602.621590
95992    gdb_95993         [NH3+]C1CCCC1C([O-])=O       2.25116    1.541140    1.037230   5.6833   74.18 -0.2508  0.0234  0.2741  1181.3028  0.173628 -440.336916 -440.328333 -440.327389 -440.371214  32.603 -1907.791767 -1920.180678 -1931.442582 -1772.809561
95993    gdb_95994         [NH3+]C1CCOC1C([O-])=O       2.80029    1.362110    1.064910   7.2132   67.82 -0.2505  0.0157  0.2662  1142.6115  0.149486 -476.253215 -476.244896 -476.243952 -476.286762  30.852 -1718.935404 -1729.712243 -1739.788155 -1596.596877
95994    gdb_95995         [NH3+]C1COCC1C([O-])=O       2.45141    1.479230    0.993300   5.5389   67.13 -0.2552  0.0200  0.2752  1159.8830  0.149924 -476.253513 -476.245302 -476.244358 -476.287157  30.771 -1719.122401 -1729.967012 -1740.042924 -1596.844743
95995    gdb_95996         OC1CC[NH2+]C1C([O-])=O       2.59440    1.534560    1.130070   5.0011   66.86 -0.2534  0.0100  0.2634  1086.1880  0.150162 -476.264115 -476.256163 -476.255219 -476.297002  30.514 -1725.775252 -1736.782387 -1746.858299 -1603.022569
95996    gdb_95997         OC1C[NH2+]CC1C([O-])=O       2.44015    1.560990    1.274750   6.0142   67.23 -0.2584  0.0153  0.2736  1041.2915  0.150244 -476.255551 -476.247642 -476.246698 -476.288143  30.484 -1720.401265 -1731.435383 -1741.511295 -1597.463466
95997    gdb_95998                  CC1CCCC1C1CC1       2.28198    1.366220    0.996060   0.0869   91.64 -0.2652  0.0796  0.3448  1325.9722  0.230602 -352.363709 -352.354238 -352.353294 -352.398320  36.505 -2345.875253 -2362.151581 -2376.378466 -2178.482207
95998    gdb_95999                  CC1CCCC1C1CO1       2.86102    1.244860    1.045820   1.6650   84.29 -0.2628  0.0764  0.3392  1257.1485  0.207173 -388.286251 -388.277216 -388.276272 -388.320164  34.513 -2160.936428 -2175.708617 -2188.749509 -2006.220319
95999    gdb_96000                  CC1CCOC1C1CC1       2.49772    1.350890    0.971590   1.5160   85.53 -0.2368  0.0826  0.3194  1298.6262  0.206590 -388.287994 -388.278795 -388.277850 -388.322485  34.941 -2162.030176 -2176.699454 -2189.739719 -2007.676767
96000    gdb_96001                  CC1CCOC1C1CN1       2.88335    1.320580    1.095490   2.4820   81.17 -0.2359  0.0725  0.3085  1203.2272  0.195908 -404.329486 -404.320522 -404.319578 -404.363601  33.639 -2039.462608 -2053.390171 -2065.838067 -1891.250630
96001    gdb_96002                  CC1CCOC1C1CO1       2.25560    1.624260    1.212370   1.3202   77.66 -0.2432  0.0820  0.3253  1125.5192  0.183297 -424.211822 -424.203099 -424.202155 -424.245602  32.819 -1977.898328 -1991.088567 -2002.943467 -1836.213698
96002    gdb_96003                  CC1COCC1C1CC1       2.38948    1.375710    1.004340   1.6115   84.75 -0.2369  0.0810  0.3179  1275.8174  0.206760 -388.283527 -388.274315 -388.273371 -388.317883  34.788 -2159.227094 -2173.888214 -2186.929106 -2004.788971
96003    gdb_96004                  CC1COCC1C1CO1       2.46320    1.424840    1.066580   2.0990   77.26 -0.2462  0.0763  0.3225  1193.8386  0.183557 -424.204658 -424.195946 -424.195002 -424.238978  32.733 -1973.402853 -1986.599995 -1998.454895 -1832.057079
96004    gdb_96005                  CC1COCC1N1CC1       2.46253    1.449990    1.031790   2.3375   81.99 -0.2371  0.0775  0.3146  1224.2725  0.194959 -404.319682 -404.310675 -404.309730 -404.354015  33.758 -2033.310510 -2047.211089 -2059.658358 -1885.235329
96005    gdb_96006                  CC1OCCC1C1CC1       2.86309    1.168410    0.935030   1.5901   85.28 -0.2377  0.0835  0.3211  1341.5941  0.206667 -388.288257 -388.279089 -388.278145 -388.322721  34.908 -2162.195211 -2176.883942 -2189.924834 -2007.824860
96006    gdb_96007                  CC1OCCC1C1CO1       2.97806    1.263380    1.054570   2.0169   77.25 -0.2430  0.0801  0.3231  1205.8324  0.182988 -424.209406 -424.200442 -424.199498 -424.243937  33.024 -1976.382266 -1989.421276 -2001.276176 -1835.168896
96007    gdb_96008                  CC1OCCC1N1CC1       2.89994    1.255930    0.983020   2.0975   82.48 -0.2368  0.0774  0.3141  1270.7149  0.194794 -404.322839 -404.313815 -404.312871 -404.357585  33.871 -2035.291556 -2049.181468 -2061.629364 -1887.475536
96008    gdb_96009                  CC1OCOC1C1CC1       2.95339    1.220940    0.969840   1.4257   78.51 -0.2487  0.0867  0.3355  1275.6886  0.182873 -424.215714 -424.206827 -424.205883 -424.250027  33.167 -1980.340593 -1993.427921 -2005.282821 -1838.990426
96009    gdb_96010                  CC1OCOC1C1CN1       2.49268    1.548670    1.174530   2.0070   74.32 -0.2420  0.0839  0.3259  1116.6144  0.172286 -440.257462 -440.248961 -440.248017 -440.291052  31.833 -1857.933667 -1870.374033 -1881.635937 -1722.507185
96010    gdb_96011                  CC1OCOC1C1CO1       2.59764    1.553970    1.220730   1.9718   70.29 -0.2503  0.0803  0.3306  1075.5013  0.159422 -460.135697 -460.127244 -460.126300 -460.169681  31.152 -1793.795972 -1805.377906 -1816.046814 -1665.354293
96011    gdb_96012                  OC1CCCC1C1CC1       2.97267    1.127000    0.961330   1.3436   85.25 -0.2604  0.0694  0.3298  1340.8830  0.207115 -388.291644 -388.282390 -388.281446 -388.326415  35.230 -2164.320584 -2178.955349 -2191.996241 -2010.142878
96012    gdb_96013                  OC1CCCC1C1CO1       2.54432    1.424830    1.074240   2.3069   77.20 -0.2544  0.0783  0.3326  1184.6232  0.184019 -424.214458 -424.205921 -424.204977 -424.248284  32.959 -1979.552442 -1992.859397 -2004.714297 -1837.896677
96013    gdb_96014                  OC1CCCC1N1CC1       2.61992    1.388950    1.002490   1.8941   81.90 -0.2357  0.0761  0.3117  1241.6374  0.195969 -404.328393 -404.319684 -404.318740 -404.362391  33.787 -2038.776741 -2052.864318 -2065.312214 -1890.491344
96014    gdb_96015                  OC1CCOC1C1CC1       3.05832    1.205320    0.994640   2.5777   79.03 -0.2364  0.0655  0.3020  1265.8176  0.183152 -424.213130 -424.204252 -424.203308 -424.247095  33.599 -1978.719110 -1991.812085 -2003.666985 -1837.150569
96015    gdb_96016                  OC1CCOC1C1CN1       2.52332    1.509750    1.129620   2.0850   74.03 -0.2479  0.0714  0.3192  1131.9845  0.172924 -440.255556 -440.247146 -440.246202 -440.289130  32.062 -1856.737635 -1869.235104 -1880.497008 -1721.301113
96016    gdb_96017                  OC1CCOC1C1CO1       2.72240    1.525600    1.216120   1.5130   70.46 -0.2523  0.0749  0.3272  1071.6894  0.159969 -460.137992 -460.129715 -460.128771 -460.172008  31.253 -1795.236106 -1806.928481 -1817.597389 -1666.814506
96017    gdb_96018                  OC1COCC1C1CC1       3.03859    1.150290    0.964690   1.6841   78.40 -0.2404  0.0681  0.3085  1289.8550  0.183138 -424.209588 -424.200601 -424.199657 -424.243769  33.593 -1976.496473 -1989.521050 -2001.375950 -1835.063474
96018    gdb_96019                  OC1COCC1C1CN1       3.06925    1.155270    0.967260   2.8903   74.86 -0.2408  0.0600  0.3008  1261.8079  0.171985 -440.248831 -440.239980 -440.239036 -440.283016  32.605 -1852.517637 -1864.738375 -1876.000279 -1717.464523
96019    gdb_96020                  OC1COCC1C1CO1       2.68263    1.425620    1.085020   2.2070   70.00 -0.2516  0.0743  0.3259  1134.7929  0.160304 -460.131662 -460.123401 -460.122456 -460.165059  31.242 -1791.263974 -1802.966389 -1813.634669 -1662.453946
96020    gdb_96021                  OC1COCC1N1CC1       2.77694    1.365980    0.997820   2.5097   74.75 -0.2431  0.0690  0.3121  1202.4342  0.172245 -440.245588 -440.237161 -440.236217 -440.279416  31.998 -1850.482625 -1862.969427 -1874.231331 -1715.205490
96021    gdb_96022                   CC1CCCC1CC#C       2.53815    1.143830    0.896160   0.8412   90.67 -0.2565  0.0578  0.3142  1392.5343  0.205855 -351.144360 -351.134626 -351.133682 -351.179146  37.016 -2208.574401 -2222.908589 -2235.949481 -2054.662131
96022    gdb_96023                   CC1CCCC1CC#N       2.53557    1.150760    0.900690   4.2369   85.43 -0.3086  0.0385  0.3471  1360.7945  0.195678 -367.253730 -367.244371 -367.243427 -367.288365  34.877 -2128.600889 -2142.281213 -2154.729109 -1980.971239
96023    gdb_96024                   CC1CCCN1CC#N       2.39816    1.277450    1.019720   3.3343   82.47 -0.2344  0.0282  0.2626  1261.9823  0.183773 -383.292343 -383.282955 -383.282011 -383.327674  34.098 -2004.226723 -2016.999669 -2028.854569 -1863.411193
96024    gdb_96025                   CC1CCOC1CC#C       3.08343    1.067150    0.878380   2.0172   84.23 -0.2465  0.0572  0.3037  1377.7121  0.181874 -387.066765 -387.057230 -387.056286 -387.101704  35.345 -2023.549608 -2036.230937 -2048.085837 -1882.848285
96025    gdb_96026                   CC1CCOC1CC#N       2.68771    1.171570    0.895210   5.7443   79.24 -0.2593  0.0393  0.2986  1323.4444  0.171738 -403.175697 -403.166623 -403.165679 -403.210153  33.263 -1943.301247 -1955.382677 -1966.644581 -1808.674211
96026    gdb_96027                   CC1COCC1CC#C       2.67615    1.153960    0.905770   1.8345   83.85 -0.2443  0.0550  0.2992  1342.2274  0.182097 -387.063811 -387.054341 -387.053396 -387.098499  35.228 -2021.695946 -2034.418063 -2046.272336 -1880.837118
96027    gdb_96028                   CC1COCC1CC#N       2.68605    1.157820    0.909370   4.5702   78.68 -0.2583  0.0352  0.2935  1311.6173  0.171978 -403.172337 -403.163286 -403.162342 -403.206737  33.067 -1941.192816 -1953.288680 -1964.550584 -1806.530640
96028    gdb_96029                   CC1OCCC1CC#C       3.03869    1.050820    0.845270   0.8642   83.89 -0.2431  0.0531  0.2962  1393.4262  0.181804 -387.067939 -387.058460 -387.057516 -387.102754  35.420 -2024.286303 -2037.002773 -2048.857673 -1883.507169
96029    gdb_96030                   CC1OCCC1CC#N       3.04007    1.054660    0.846310   2.6659   78.90 -0.2550  0.0329  0.2879  1363.0532  0.171629 -403.176374 -403.167274 -403.166330 -403.211072  33.284 -1943.726070 -1955.791186 -1967.053090 -1809.250892
96030    gdb_96031                   CC1OCOC1CC#C       2.90746    1.162510    0.906670   1.6207   77.34 -0.2496  0.0573  0.3070  1301.3504  0.157919 -422.994168 -422.984946 -422.984002 -423.028675  33.763 -1841.661104 -1852.761111 -1863.430019 -1713.803635
96031    gdb_96032                   CC1OCOC1CC#N       2.90406    1.172200    0.915160   4.7786   72.30 -0.2707  0.0365  0.3072  1266.8258  0.147737 -439.102661 -439.093832 -439.092888 -439.136932  31.632 -1761.137266 -1771.594704 -1781.670616 -1639.509080
96032    gdb_96033                   OC1CCCC1CC#C       3.10007    1.037310    0.867810   2.0788   83.75 -0.2532  0.0603  0.3135  1383.3542  0.182093 -387.072596 -387.062946 -387.062002 -387.108279  35.827 -2027.208613 -2039.817778 -2051.672678 -1886.974156
96033    gdb_96034                   OC1CCCC1CC#N       3.10728    1.041990    0.870330   5.2869   78.69 -0.2788  0.0425  0.3213  1351.4479  0.171959 -403.182385 -403.173135 -403.172190 -403.217702  33.667 -1947.498027 -1959.469016 -1970.730293 -1813.411276
96034    gdb_96035                   OC1CCOC1CC#C       3.11861    1.095110    0.877800   3.2728   77.42 -0.2478  0.0610  0.3088  1330.7048  0.158034 -422.991808 -422.982433 -422.981489 -423.027138  34.225 -1840.180183 -1851.184180 -1861.853088 -1712.839154
96035    gdb_96036                   OC1CCOC1CC#N       3.29027    1.088460    0.905870   6.7327   72.43 -0.2596  0.0422  0.3018  1279.4408  0.147885 -439.102083 -439.093198 -439.092254 -439.136519  32.081 -1760.774566 -1771.196863 -1781.272775 -1639.249918
96036    gdb_96037                   OC1COCC1CC#C       3.16890    1.065650    0.878350   2.1153   76.86 -0.2453  0.0558  0.3011  1326.5593  0.158120 -422.989949 -422.980566 -422.979622 -423.024800  34.171 -1839.013643 -1850.012621 -1860.681529 -1711.372038
96037    gdb_96038                   OC1COCC1CC#N       3.17358    1.067940    0.878400   5.2353   71.86 -0.2579  0.0357  0.2936  1297.7997  0.147877 -439.098574 -439.089554 -439.088610 -439.133378  32.061 -1758.572637 -1768.910220 -1778.986132 -1637.278913
96038    gdb_96039                   CC1CCCC1CC=O       2.44213    1.114300    0.883100   2.8311   85.66 -0.2467 -0.0177  0.2290  1405.7886  0.205656 -388.322156 -388.312312 -388.311368 -388.358148  35.809 -2183.467139 -2197.731673 -2210.772565 -2030.055621
96039    gdb_96040                   CC1CCCC1NC=O       2.76223    1.160790    0.923940   3.6480   83.09 -0.2449  0.0324  0.2773  1333.9260  0.195626 -404.397899 -404.388479 -404.387535 -404.433241  34.946 -2082.392382 -2096.033800 -2108.481696 -1934.950357
96040    gdb_96041                   CC1CCCC1OC=O       2.54395    1.152920    0.917150   4.0298   79.75 -0.2743  0.0121  0.2864  1342.8138  0.182520 -424.273654 -424.264235 -424.263291 -424.309374  33.946 -2016.698464 -2029.451957 -2041.306857 -1876.231202
96041    gdb_96042                   CC1CCOC1CC=O       2.64737    1.083090    0.836590   4.0481   79.33 -0.2393 -0.0155  0.2238  1406.4682  0.181722 -424.245882 -424.236340 -424.235396 -424.281450  34.290 -1999.271284 -2011.947594 -2023.802494 -1858.708641
96042    gdb_96043                   CC1CCOC1OC=N       2.50488    1.239960    0.967030   2.7972   77.33 -0.2607  0.0257  0.2864  1289.4884  0.171241 -440.301045 -440.291780 -440.290836 -440.335932  33.209 -1885.282392 -1897.243341 -1908.505245 -1750.669789
96043    gdb_96044                   CC1CCOC1OC=O       2.53487    1.217830    0.951130   4.1973   72.63 -0.2700  0.0080  0.2780  1277.0872  0.158924 -460.203704 -460.194608 -460.193664 -460.238519  32.264 -1836.470977 -1847.649422 -1858.318330 -1708.550757
96044    gdb_96045                   CC1COCC1CC=O       2.56590    1.124640    0.891400   3.8370   78.95 -0.2472 -0.0231  0.2240  1356.1366  0.181861 -424.240679 -424.231127 -424.230183 -424.276394  34.052 -1996.006355 -2008.676389 -2020.531289 -1855.535955
96045    gdb_96046                   CC1COCC1NC=O       2.69142    1.242660    0.985490   2.3078   75.83 -0.2459  0.0287  0.2746  1242.4611  0.171802 -440.317542 -440.308357 -440.307413 -440.352545  33.144 -1895.634408 -1907.645558 -1918.907462 -1761.094596
96046    gdb_96047                   CC1COCC1OC=N       2.63743    1.150870    0.907220   3.3827   77.62 -0.2515  0.0204  0.2719  1331.8404  0.170710 -440.286448 -440.277020 -440.276076 -440.322770  33.320 -1876.122643 -1887.981308 -1899.243212 -1742.410515
96047    gdb_96048                   CC1COCC1OC=O       2.77356    1.128210    0.896210   3.3692   72.74 -0.2596  0.0036  0.2632  1308.8166  0.158500 -460.190183 -460.180983 -460.180039 -460.225856  32.327 -1827.986428 -1839.099612 -1849.768520 -1700.604611
96048    gdb_96049                   CC1OCCC1CC=O       2.99504    0.987310    0.819490   1.4944   79.15 -0.2486 -0.0247  0.2238  1426.7150  0.181616 -424.245439 -424.235920 -424.234976 -424.281063  34.227 -1998.993298 -2011.684040 -2023.538940 -1858.465795
96049    gdb_96050                   CC1OCCC1NC=O       2.70170    1.197190    0.954880   2.6937   76.56 -0.2453  0.0303  0.2757  1276.6112  0.171642 -440.322182 -440.312953 -440.312009 -440.357410  33.295 -1898.546050 -1910.529589 -1921.791493 -1764.147427
96050    gdb_96051                   CC1OCCC1OC=N       2.67507    1.172700    0.945090   3.8094   77.86 -0.2458  0.0190  0.2648  1303.4493  0.170577 -440.290516 -440.281165 -440.280221 -440.326010  33.375 -1878.675350 -1890.582333 -1901.844237 -1744.443645
96051    gdb_96052                   CC1OCCC1OC=O       2.71957    1.166360    0.940790   3.7945   73.14 -0.2526  0.0040  0.2566  1278.5218  0.158425 -460.194140 -460.184990 -460.184046 -460.229502  32.332 -1830.469481 -1841.614041 -1852.282949 -1702.892509
96052    gdb_96053                   CC1OCOC1CC=O       3.23124    0.990770    0.821000   1.9397   72.35 -0.2530 -0.0262  0.2268  1388.8873  0.157687 -460.172369 -460.163047 -460.162103 -460.208058  32.629 -1816.807982 -1827.844611 -1838.513519 -1689.436206
96053    gdb_96054                   OC1CCCC1CC=O       3.12221    0.969760    0.843710   4.1336   78.94 -0.2438 -0.0147  0.2290  1415.5785  0.181993 -424.249800 -424.240190 -424.239246 -424.285715  34.563 -2001.729865 -2014.363503 -2026.218403 -1861.384967
96054    gdb_96055                   OC1CCCC1NC=O       2.84738    1.122080    0.900290   3.6041   75.99 -0.2448  0.0358  0.2806  1320.4225  0.172146 -440.326068 -440.316935 -440.315991 -440.361308  33.527 -1900.984550 -1913.028330 -1924.290234 -1766.593457
96055    gdb_96056                   OC1CCCC1OC=N       2.85578    1.180420    0.960510   2.6146   77.04 -0.2517  0.0233  0.2750  1279.5130  0.171781 -440.296116 -440.287080 -440.286136 -440.330910  33.377 -1882.189400 -1894.294049 -1905.555953 -1747.518439
96056    gdb_96057                   OC1CCCC1OC=O       2.84558    1.160620    0.939790   3.7888   72.32 -0.2701  0.0065  0.2765  1273.1845  0.159427 -460.199237 -460.190294 -460.189350 -460.234302  32.455 -1833.667894 -1844.942348 -1855.611256 -1705.904552
96057    gdb_96058                   OC1CCOC1CC=O       3.32789    0.993040    0.848500   5.1285   72.68 -0.2389 -0.0117  0.2272  1366.2247  0.158059 -460.171766 -460.162461 -460.161516 -460.207129  33.025 -1816.429595 -1827.476890 -1838.145171 -1688.853250
96058    gdb_96059                   OC1CCOC1OC=N       2.47219    1.568160    1.388320   1.0340   68.28 -0.2486  0.0063  0.2549  1017.4864  0.149102 -476.225270 -476.217176 -476.216232 -476.258046  30.686 -1701.399665 -1712.317694 -1722.393606 -1578.577328
96059    gdb_96060                   OC1CCOC1OC=O       2.62285    1.220680    0.959920   3.2257   65.43 -0.2736 -0.0022  0.2714  1226.6442  0.135579 -496.127880 -496.119184 -496.118240 -496.162409  30.837 -1652.557502 -1662.209218 -1671.692134 -1537.572753
96060    gdb_96061                   OC1COCC1CC=O       3.14642    0.990710    0.843020   4.0217   72.19 -0.2500 -0.0226  0.2274  1368.8541  0.157833 -460.166782 -460.157369 -460.156425 -460.202480  33.004 -1813.302090 -1824.281615 -1834.950523 -1685.935960
96061    gdb_96062                   OC1COCC1NC=O       3.16031    1.140090    0.941900   2.7819   68.89 -0.2485  0.0274  0.2759  1238.7181  0.148890 -476.244337 -476.235797 -476.234853 -476.278752  31.249 -1713.364379 -1724.002539 -1734.078451 -1591.570529
96062    gdb_96063                   OC1COCC1OC=N       3.08832    1.155580    0.936670   2.4014   69.97 -0.2566  0.0138  0.2704  1249.2110  0.147746 -476.211470 -476.202661 -476.201717 -476.246199  31.701 -1692.740040 -1703.209401 -1713.285313 -1571.143229
96063    gdb_96064                   OC1COCC1OC=O       3.04542    1.140020    0.920640   2.5036   65.42 -0.2650 -0.0041  0.2608  1240.6266  0.135412 -496.114043 -496.105354 -496.104409 -496.148926  30.783 -1643.874660 -1653.530768 -1663.013057 -1529.112049
96064    gdb_96065                CC12CC1C(O)CCC2       2.51319    1.481090    1.150360   1.3787   85.02 -0.2493  0.0718  0.3211  1180.7644  0.207373 -388.299568 -388.290791 -388.289847 -388.332315  35.572 -2169.292965 -2184.227052 -2197.267944 -2013.845181
96065    gdb_96066                CC12CC1C(O)CCO2       2.64358    1.523970    1.191570   1.7608   78.04 -0.2220  0.0679  0.2899  1119.6546  0.182956 -424.216850 -424.208252 -424.207308 -424.249524  34.317 -1981.053443 -1994.322121 -2006.177021 -1838.674789
96066    gdb_96067                CC12CC1C(O)COC2       2.60995    1.492640    1.156060   2.0352   77.87 -0.2410  0.0778  0.3189  1138.5346  0.183416 -424.219228 -424.210558 -424.209614 -424.252071  34.091 -1982.545660 -1995.769157 -2007.624057 -1840.273054
96067    gdb_96068                CC12CCCC(O)C1N2       2.46911    1.489630    1.076350   3.0887   81.65 -0.2321  0.0653  0.2974  1196.5580  0.195852 -404.344048 -404.335271 -404.334327 -404.376907  34.929 -2048.600394 -2062.645301 -2075.093197 -1899.600265
96068    gdb_96069                CC12CCCC(O)C1O2       2.51551    1.509440    1.083490   2.0962   77.61 -0.2561  0.0809  0.3370  1174.5468  0.183142 -424.234960 -424.226288 -424.225344 -424.267797  34.242 -1992.417631 -2005.639873 -2017.494773 -1850.141261
96069    gdb_96070                CC12COCC(O)C1N2       2.57495    1.529730    1.107540   1.0071   74.50 -0.2453  0.0673  0.3125  1136.4980  0.171782 -440.259671 -440.251053 -440.250109 -440.292542  33.391 -1859.319835 -1871.686782 -1882.948686 -1723.442173
96070    gdb_96071                CC12COCC(O)C1O2       2.62111    1.539980    1.110290   1.7750   71.12 -0.2490  0.0611  0.3102  1121.3389  0.158815 -460.145774 -460.137206 -460.136262 -460.178543  32.892 -1800.119381 -1811.629151 -1822.298059 -1670.915277
96071    gdb_96072                CC1CCCC2(C)CC12       2.38108    1.451880    1.062340   0.2147   92.31 -0.2520  0.0809  0.3329  1275.8138  0.230585 -352.375003 -352.365821 -352.364877 -352.408183  37.033 -2352.962340 -2369.420018 -2383.646902 -2184.671328
96072    gdb_96073                CC1CCCC2(C)OC12       2.47929    1.494830    1.073650   1.7024   85.23 -0.2530  0.0828  0.3358  1229.6364  0.206410 -388.309862 -388.300844 -388.299900 -388.342987  35.594 -2175.752543 -2190.535400 -2203.576292 -2020.541957
96073    gdb_96074                CC1CCCC2(O)CC12       2.40503    1.471140    1.071780   1.2313   84.97 -0.2444  0.0818  0.3261  1222.7004  0.206872 -388.299552 -388.290634 -388.289690 -388.332497  35.944 -2169.282925 -2184.128533 -2197.169425 -2013.959388
96074    gdb_96075                CC1CCOC2(C)CC12       2.55326    1.473320    1.103270   1.2965   85.66 -0.2348  0.0811  0.3160  1211.9256  0.206269 -388.295757 -388.286787 -388.285843 -388.328758  35.708 -2166.901529 -2181.714506 -2194.755398 -2011.613131
96075    gdb_96076                CC1COCC2(C)CC12       2.46628    1.491260    1.092730   1.1880   85.26 -0.2426  0.0795  0.3221  1216.7260  0.206694 -388.291682 -388.282722 -388.281778 -388.324732  35.436 -2164.344429 -2179.163682 -2192.204574 -2009.086780
96076    gdb_96077                CC1COCC2(C)CN12       2.45859    1.580950    1.137350   1.1757   82.11 -0.2165  0.0795  0.2960  1168.2046  0.194691 -404.328108 -404.319278 -404.318334 -404.361032  34.720 -2038.597901 -2052.609549 -2065.057445 -1889.638559
96077    gdb_96078                CC1COCC2(C)NC12       2.52840    1.518170    1.099340   1.9842   82.04 -0.2373  0.0712  0.3085  1190.9228  0.195484 -404.338597 -404.329797 -404.328853 -404.371506  34.594 -2045.179843 -2059.210317 -2071.658213 -1896.211089
96078    gdb_96079                CC1COCC2(C)OC12       2.57477    1.533610    1.103140   1.1507   78.24 -0.2479  0.0835  0.3315  1171.3338  0.182488 -424.225167 -424.216378 -424.215434 -424.258137  34.026 -1986.272435 -1999.421259 -2011.276159 -1844.079524
96079    gdb_96080                CC1COCC2(O)CC12       2.49045    1.510990    1.101150   1.8845   77.88 -0.2403  0.0778  0.3181  1164.8388  0.182950 -424.214647 -424.205963 -424.205019 -424.247435  34.348 -1979.671041 -1992.885753 -2004.740653 -1837.363922
96080    gdb_96081                CC1OCCC2(C)CC12       2.56724    1.475430    1.100420   1.2088   85.75 -0.2425  0.0847  0.3272  1211.4616  0.206619 -388.298114 -388.289209 -388.288265 -388.331078  35.436 -2168.380567 -2183.234333 -2196.275225 -2013.068952
96081    gdb_96082                CC1OCCC2(C)NC12       2.60829    1.504480    1.107730   2.5483   82.51 -0.2359  0.0723  0.3082  1186.3751  0.195233 -404.341882 -404.333136 -404.332192 -404.374728  34.598 -2047.241210 -2061.305569 -2073.753465 -1898.232923
96082    gdb_96083                CC1OCCC2(C)OC12       2.65483    1.520610    1.111960   2.3145   78.68 -0.2518  0.0855  0.3373  1166.6132  0.182256 -424.228538 -424.219803 -424.218859 -424.261447  34.019 -1988.387768 -2001.570477 -2013.425377 -1846.156578
96083    gdb_96084                CC1OCCC2(O)CC12       2.59429    1.494800    1.110540   1.0365   78.43 -0.2408  0.0820  0.3228  1158.3198  0.182830 -424.222259 -424.213601 -424.212657 -424.255049  34.374 -1984.447639 -1997.678667 -2009.533567 -1842.141776
96084    gdb_96085                CC1OCOC2(C)CC12       2.75179    1.500930    1.143230   1.8235   78.63 -0.2449  0.0834  0.3283  1148.8706  0.182514 -424.224829 -424.216188 -424.215244 -424.257578  33.951 -1986.060337 -1999.302032 -2011.156932 -1843.728746
96085    gdb_96086                CN1CCOC2(C)CC12       2.52416    1.510130    1.156900   1.2843   83.47 -0.2013  0.0848  0.2861  1172.6852  0.194005 -404.323445 -404.314440 -404.313496 -404.356735  35.068 -2035.671826 -2049.573661 -2062.021557 -1886.942153
96086    gdb_96087                OC1CCCC2(O)CC12       2.44414    1.491670    1.082370   1.9132   77.91 -0.2482  0.0723  0.3205  1166.9955  0.183359 -424.223590 -424.214921 -424.213977 -424.256357  34.723 -1985.282854 -1998.506978 -2010.361878 -1842.962558
96087    gdb_96088                OC1COCC2(O)CC12       2.64601    1.506260    1.163460   1.6680   70.45 -0.2439  0.0681  0.3121  1086.7403  0.159551 -460.141852 -460.133433 -460.132489 -460.174506  33.038 -1797.658290 -1809.261559 -1819.930467 -1668.382024
96088    gdb_96089                CC1CC2(CC2)CCO1       2.75232    1.306760    1.020340   1.0701   86.06 -0.2373  0.0858  0.3231  1269.0167  0.207084 -388.298783 -388.290125 -388.289181 -388.331584  34.816 -2168.800371 -2183.809131 -2196.850023 -2013.386472
96089    gdb_96090                CC1CC2(CC2)OCO1       2.98956    1.325930    1.055960   1.7200   78.85 -0.2492  0.0885  0.3377  1208.3536  0.183127 -424.224186 -424.215820 -424.214876 -424.256762  33.262 -1985.656849 -1999.071109 -2010.926009 -1843.216699
96090    gdb_96091                CC1CC2(CO2)CCO1       2.82402    1.299090    1.009590   1.5941   78.57 -0.2544  0.0780  0.3324  1234.4894  0.183110 -424.224006 -424.215580 -424.214636 -424.256764  33.180 -1985.543898 -1998.920507 -2010.775407 -1843.217954
96091    gdb_96092                CC1CCCC2(CC2)C1       2.53080    1.304830    0.994830   0.1555   92.67 -0.2579  0.0823  0.3402  1327.6833  0.231103 -352.377932 -352.369031 -352.368087 -352.410886  36.312 -2354.800314 -2371.434322 -2385.661206 -2186.367485
96092    gdb_96093                CC1CCCC2(CC2)O1       2.48692    1.457070    1.066310   1.1500   86.04 -0.2373  0.0859  0.3232  1235.7011  0.206638 -388.301451 -388.292745 -388.291801 -388.334262  35.114 -2170.474565 -2185.453205 -2198.494097 -2015.066941
96093    gdb_96094                CC1CCCC2(CO2)C1       2.58821    1.298630    0.985060   2.0119   85.13 -0.2548  0.0763  0.3311  1292.9377  0.207178 -388.303719 -388.295057 -388.294112 -388.336613  34.668 -2171.897755 -2186.904006 -2199.944270 -2016.542215
96094    gdb_96095                CC1CCOC2(CC2)C1       2.73992    1.319420    1.027940   1.2511   85.97 -0.2384  0.0858  0.3242  1266.7386  0.206987 -388.297333 -388.288703 -388.287759 -388.330054  34.889 -2167.890483 -2182.916813 -2195.957705 -2012.426383
96095    gdb_96096                CC1COCC2(CC2)C1       2.66595    1.322930    1.016860   1.2758   85.87 -0.2419  0.0824  0.3243  1273.1727  0.207234 -388.294239 -388.285553 -388.284609 -388.327102  34.718 -2165.948970 -2180.940160 -2193.981052 -2010.573977
96096    gdb_96097                CC1COCC2(CC2)O1       2.60730    1.473580    1.086670   0.3547   79.25 -0.2336  0.0905  0.3241  1184.7909  0.182770 -424.215858 -424.207368 -424.206424 -424.248568  33.512 -1980.430954 -1993.767403 -2005.622303 -1838.074890
96097    gdb_96098                CC1COCC2(CN2)C1       2.70693    1.318160    1.011430   0.4697   82.28 -0.2384  0.0770  0.3155  1254.4514  0.196071 -404.335198 -404.326663 -404.325719 -404.367996  33.788 -2043.046940 -2057.243703 -2069.691599 -1894.008532
96098    gdb_96099                CC1COCC2(CO2)C1       2.73115    1.315080    1.005640   1.7111   78.33 -0.2457  0.0766  0.3224  1239.5215  0.183260 -424.218072 -424.209609 -424.208665 -424.250890  33.115 -1981.820259 -1995.173651 -2007.028551 -1839.531966
96099    gdb_96100                CC1OCCC2(CC2)O1       2.70841    1.455720    1.094160   1.4899   78.97 -0.2484  0.0893  0.3377  1178.5047  0.182879 -424.227430 -424.219030 -424.218085 -424.260015  33.421 -1987.692488 -2001.085413 -2012.939685 -1845.257985
96100    gdb_96101                OC1CCCC2(CC2)C1       2.56887    1.316300    1.002090   1.4659   85.38 -0.2571  0.0776  0.3347  1270.3444  0.207669 -388.302742 -388.294108 -388.293164 -388.335469  35.094 -2171.284679 -2186.308499 -2199.349392 -2015.824344
96101    gdb_96102                OC1CCCC2(CO2)C1       2.62928    1.309810    0.992260   3.0625   77.93 -0.2591  0.0722  0.3314  1235.6326  0.183661 -424.227958 -424.219550 -424.218605 -424.260653  33.468 -1988.023813 -2001.411718 -2013.265990 -1845.658336
96102    gdb_96103                OC1CCOC2(CC2)C1       2.77900    1.332540    1.035890   1.8113   78.72 -0.2421  0.0779  0.3200  1208.9452  0.183442 -424.221628 -424.213238 -424.212294 -424.254171  33.713 -1984.051681 -1997.450881 -2009.305781 -1841.590823
96103    gdb_96104                OC1COCC2(CC2)C1       2.70218    1.335490    1.024340   0.3765   78.56 -0.2417  0.0703  0.3120  1216.3496  0.183834 -424.217571 -424.209168 -424.208224 -424.250182  33.482 -1981.505877 -1994.896919 -2006.751819 -1839.087689
96104    gdb_96105                OC1COCC2(CN2)C1       2.74591    1.329780    1.018560   1.5589   75.03 -0.2409  0.0640  0.3049  1197.9456  0.172597 -440.258051 -440.249793 -440.248849 -440.290608  32.575 -1858.303270 -1870.896121 -1882.158025 -1722.228571
96105    gdb_96106                OC1COCC2(CO2)C1       2.77160    1.326280    1.012220   2.0968   71.15 -0.2488  0.0622  0.3110  1183.4170  0.159792 -460.140836 -460.132653 -460.131709 -460.173405  31.890 -1797.020741 -1808.772102 -1819.441010 -1667.691136
96106    gdb_96107                  CC12CC1CCCC2O       2.11964    1.701660    1.179130   1.4478   84.97 -0.2577  0.0738  0.3315  1162.5955  0.207220 -388.300037 -388.291108 -388.290164 -388.332933  35.806 -2169.587267 -2184.425972 -2197.466865 -2014.232981
96107    gdb_96108                  CC12CC1COCC2O       2.16944    1.740480    1.211690   0.3350   77.89 -0.2421  0.0680  0.3101  1107.7150  0.183349 -424.215544 -424.206855 -424.205911 -424.248302  34.190 -1980.233916 -1993.445491 -2005.300391 -1837.907973
96108    gdb_96109                  CC12CC1OCCC2O       2.15780    1.757590    1.219420   1.9348   78.24 -0.2386  0.0721  0.3107  1103.6438  0.182883 -424.216479 -424.207757 -424.206813 -424.249261  34.410 -1980.820637 -1994.011504 -2005.866404 -1838.509754
96109    gdb_96110                  CC12CN1CCCC2O       2.12255    1.764420    1.217540   2.2020   81.89 -0.2166  0.0685  0.2851  1125.2993  0.195090 -404.334256 -404.325382 -404.324438 -404.367189  35.115 -2042.455826 -2056.439864 -2068.887760 -1893.502132
96110    gdb_96111                  CC12NC1CCCC2O       2.18551    1.715890    1.194370   2.0120   81.13 -0.2415  0.0715  0.3130  1134.0087  0.196287 -404.349974 -404.341315 -404.340371 -404.382691  34.732 -2052.319013 -2066.437965 -2078.885861 -1903.229777
96111    gdb_96112                  CC12NC1COCC2O       2.24243    1.754110    1.230120   2.5871   74.09 -0.2417  0.0651  0.3069  1078.3051  0.172417 -440.265001 -440.256618 -440.255673 -440.297533  33.053 -1862.664458 -1875.178870 -1886.440146 -1726.574071
96112    gdb_96113                  CC12OC1CCCC2O       2.23781    1.731280    1.188350   1.8423   77.41 -0.2573  0.0825  0.3397  1117.0238  0.183212 -424.235572 -424.226892 -424.225948 -424.268406  34.231 -1992.801667 -2006.018889 -2017.873789 -1850.523413
96113    gdb_96114                  CC12OC1COCC2O       2.31880    1.772770    1.204550   1.7881   70.91 -0.2488  0.0603  0.3091  1066.7308  0.158840 -460.146535 -460.137947 -460.137003 -460.179323  32.890 -1800.596915 -1812.094135 -1822.763043 -1671.404734
96114    gdb_96115                  CC1CCCC2CC12C       2.05619    1.685710    1.163420   0.1951   91.79 -0.2524  0.0817  0.3341  1215.1398  0.230838 -352.374058 -352.364933 -352.363989 -352.407086  36.960 -2352.369344 -2368.862790 -2383.089674 -2183.982951
96115    gdb_96116                  CC1CCCC2CC12O       2.09846    1.711160    1.171490   1.2052   84.60 -0.2471  0.0747  0.3217  1167.0140  0.206947 -388.300203 -388.291288 -388.290344 -388.333060  35.960 -2169.691434 -2184.538924 -2197.579816 -2014.312675
96116    gdb_96117                  CC1CCCC2OC12C       2.18079    1.716990    1.166860   1.6995   84.74 -0.2535  0.0823  0.3358  1170.9592  0.206580 -388.308310 -388.299317 -388.298373 -388.341420  35.550 -2174.778649 -2189.577194 -2202.618086 -2019.558650
96117    gdb_96118                  CC1CCOC2CC12C       2.09560    1.741370    1.202590   1.4460   84.99 -0.2357  0.0835  0.3193  1155.5836  0.206343 -388.291724 -388.282756 -388.281812 -388.324719  35.657 -2164.370785 -2179.185017 -2192.225909 -2009.078623
96118    gdb_96119                  CC1CCOC2CC12O       2.13859    1.766800    1.210190   2.0415   77.90 -0.2375  0.0697  0.3072  1108.7525  0.182567 -424.216733 -424.208007 -424.207062 -424.249497  34.602 -1980.980025 -1994.168381 -2006.022654 -1838.657846
96119    gdb_96120                  CC1COCC2CC12C       2.10417    1.727570    1.195610   1.2478   84.71 -0.2428  0.0794  0.3222  1158.7869  0.206906 -388.291186 -388.282289 -388.281345 -388.324095  35.353 -2164.033185 -2178.891971 -2191.932863 -2008.687057
96120    gdb_96121                  CC1COCC2CC12O       2.14488    1.755200    1.203010   2.0658   77.57 -0.2468  0.0666  0.3134  1111.2281  0.182947 -424.216311 -424.207608 -424.206664 -424.249067  34.379 -1980.715216 -1993.918005 -2005.772905 -1838.388017
96121    gdb_96122                  CC1COCC2NC12C       2.18340    1.743310    1.200350   2.0544   81.52 -0.2370  0.0696  0.3066  1133.5654  0.195608 -404.338027 -404.329277 -404.328333 -404.370836  34.549 -2044.822163 -2058.884012 -2071.331908 -1895.790658
96122    gdb_96123                  CC1COCC2OC12C       2.23859    1.756150    1.199330   1.2797   77.74 -0.2480  0.0815  0.3296  1114.6935  0.182586 -424.224147 -424.215389 -424.214444 -424.257092  33.983 -1985.632376 -1998.800653 -2010.654925 -1843.423777
96123    gdb_96124                  CC1OCCC2CC12C       2.10425    1.784640    1.212080   1.1979   85.24 -0.2419  0.0837  0.3256  1149.5601  0.206787 -388.297566 -388.288676 -388.287732 -388.330442  35.430 -2168.036692 -2182.899871 -2195.940763 -2012.669857
96124    gdb_96125                  CC1OCCC2CC12O       2.13719    1.813760    1.222580   0.5497   78.01 -0.2374  0.0724  0.3098  1101.9104  0.182973 -424.221965 -424.213309 -424.212365 -424.254645  34.400 -1984.263152 -1997.495434 -2009.350334 -1841.888262
96125    gdb_96126                  CC1OCCC2NC12C       2.14151    1.807090    1.224730   2.5182   82.05 -0.2360  0.0716  0.3076  1125.0732  0.195295 -404.341290 -404.332523 -404.331579 -404.374122  34.646 -2046.869725 -2060.920906 -2073.368802 -1897.852652
96126    gdb_96127                  CC1OCCC2OC12C       2.19164    1.820890    1.226210   2.2940   78.21 -0.2506  0.0829  0.3335  1105.6302  0.182329 -424.227530 -424.218766 -424.217821 -424.260478  34.065 -1987.755239 -2000.919751 -2012.774023 -1845.548522
96127    gdb_96128                  CC1OCCN2CC12C       2.10871    1.850300    1.246980   0.4949   82.05 -0.2173  0.0855  0.3028  1114.2537  0.194700 -404.332251 -404.323428 -404.322484 -404.365170  34.697 -2041.197671 -2055.213712 -2067.661608 -1892.235192
96128    gdb_96129                  CC1OCOC2CC12C       2.13849    1.846700    1.253050   1.8865   77.92 -0.2456  0.0846  0.3302  1091.6871  0.182671 -424.220843 -424.212211 -424.211267 -424.253546  33.892 -1983.559087 -1996.806429 -2008.661329 -1841.198630
96129    gdb_96130                  CC1OCOC2CC12O       2.17183    1.877170    1.263560   1.8196   70.84 -0.2458  0.0656  0.3114  1045.0921  0.158868 -460.144164 -460.135771 -460.134827 -460.176648  32.860 -1799.109091 -1810.728675 -1821.397583 -1669.726148
96130    gdb_96131                  OC1CCCC2CC12O       2.17354    1.727830    1.188930   1.9354   77.69 -0.2423  0.0692  0.3115  1112.9073  0.183667 -424.226747 -424.218179 -424.217235 -424.259294  34.554 -1987.263900 -2000.551403 -2012.406303 -1844.805551
96131    gdb_96132                  OC1CCOC2CC12O       2.20648    1.784250    1.228390   2.4678   71.06 -0.2392  0.0661  0.3053  1055.8517  0.159188 -460.141969 -460.133563 -460.132619 -460.174465  33.239 -1797.731709 -1809.343135 -1820.012043 -1668.356296
96132    gdb_96133                  OC1COCC2CC12O       2.21850    1.769900    1.220460   1.3325   70.67 -0.2457  0.0619  0.3076  1058.8203  0.159694 -460.141185 -460.132835 -460.131891 -460.173630  32.970 -1797.239742 -1808.886309 -1819.555217 -1667.832326
96133    gdb_96134                  CC1CCCC2CC1C2       2.35361    1.590320    1.191890   0.0797   91.33 -0.2773  0.0789  0.3562  1186.6018  0.232663 -352.368355 -352.360063 -352.359119 -352.400489  34.680 -2348.790660 -2365.806821 -2380.033705 -2179.843274
96134    gdb_96135                  CC1CCCC2CC1O2       2.46417    1.630410    1.228680   1.5562   84.28 -0.2372  0.0802  0.3174  1132.9441  0.208749 -388.298694 -388.290621 -388.289676 -388.330770  33.143 -2168.744523 -2184.120376 -2197.160640 -2012.875680
96135    gdb_96136                  CC1CCOC2CC1C2       2.46872    1.617410    1.227000   1.3283   84.51 -0.2364  0.0800  0.3164  1128.5184  0.208426 -388.286866 -388.278802 -388.277858 -388.318835  33.352 -2161.322346 -2176.703847 -2189.744739 -2005.386360
96136    gdb_96137                  CC1CCOC2CN1C2       2.55087    1.668720    1.262380   0.7446   81.34 -0.2057  0.0796  0.2853  1088.2737  0.196483 -404.317139 -404.309213 -404.308269 -404.348963  32.626 -2031.714755 -2046.293671 -2058.741567 -1882.065153
96137    gdb_96138                  CC1COCC2CC1C2       2.42191    1.665480    1.247800   1.1620   84.59 -0.2453  0.0801  0.3254  1118.5966  0.208583 -388.288162 -388.280097 -388.279153 -388.320152  33.143 -2162.135598 -2177.516471 -2190.557363 -2006.212789
96138    gdb_96139                  CC1COCC2CC1O2       2.53798    1.706810    1.288950   0.8404   77.51 -0.2383  0.0829  0.3212  1065.3078  0.184828 -424.217347 -424.209532 -424.208588 -424.249257  31.521 -1981.365315 -1995.125332 -2006.980232 -1838.507244
96139    gdb_96140                  CC1OCCC2CC1C2       2.46438    1.669120    1.255430   1.0724   84.92 -0.2451  0.0799  0.3250  1115.6060  0.208563 -388.292064 -388.284045 -388.283101 -388.323985  33.145 -2164.584138 -2179.993876 -2193.034768 -2008.618031
96140    gdb_96141                  CC1OCCC2CC1O2       2.52975    1.726430    1.295080   2.2126   77.92 -0.2407  0.0787  0.3193  1064.2620  0.184467 -424.216453 -424.208630 -424.207685 -424.248358  31.647 -1980.804322 -1994.559319 -2006.413592 -1837.943113
96141    gdb_96142                  CC1OCOC2CC1C2       2.58546    1.704080    1.295330   1.9281   77.65 -0.2484  0.0800  0.3284  1057.9310  0.184676 -424.217280 -424.209559 -424.208615 -424.248985  31.608 -1981.323272 -1995.142275 -2006.997175 -1838.336561
96142    gdb_96143                  OC1CCCC2CC1C2       2.37997    1.618370    1.205800   1.4186   84.22 -0.2570  0.0762  0.3332  1131.3222  0.209216 -388.293932 -388.285909 -388.284965 -388.325846  33.427 -2165.756325 -2181.163553 -2194.204445 -2009.785825
96143    gdb_96144                  OC1CCCC2CC1O2       2.48807    1.645910    1.239110   1.9640   76.75 -0.2406  0.0772  0.3179  1080.7243  0.185392 -424.224530 -424.216753 -424.215809 -424.256377  31.866 -1985.872712 -1999.656575 -2011.511475 -1842.975108
96144    gdb_96145                  OC1CCOC2CC1C2       2.49774    1.646260    1.242140   1.4129   77.49 -0.2396  0.0763  0.3159  1073.3651  0.184932 -424.211783 -424.203980 -424.203035 -424.243548  32.113 -1977.873855 -1991.641402 -2003.495675 -1834.924795
96145    gdb_96146                  OC1COCC2CC1C2       2.44664    1.695860    1.262530   0.2380   77.48 -0.2439  0.0691  0.3130  1064.8987  0.185062 -424.212010 -424.204185 -424.203241 -424.243821  31.947 -1978.016300 -1991.770042 -2003.624942 -1835.096105
96146    gdb_96147                  OC1COCC2CC1O2       2.55266    1.733470    1.305810   1.5766   70.00 -0.2468  0.0702  0.3170  1012.0398  0.161495 -460.141792 -460.134304 -460.133360 -460.173472  30.164 -1797.620640 -1809.808120 -1820.477028 -1667.733179
96147    gdb_96148                  CC1CC2CC2CCO1       2.61995    1.398900    1.002800   1.1096   85.83 -0.2340  0.0849  0.3189  1260.5753  0.207608 -388.290729 -388.282178 -388.281233 -388.323411  34.450 -2163.746413 -2178.822317 -2191.862582 -2008.257841
96148    gdb_96149                  CC1CC2CC2OCO1       2.80781    1.434600    1.042330   1.9437   78.69 -0.2403  0.0841  0.3244  1193.3669  0.183811 -424.217061 -424.208844 -424.207899 -424.249493  32.707 -1981.185848 -1994.693606 -2006.547879 -1838.655336
96149    gdb_96150                  CC1CC2CN2CCO1       2.77414    1.405050    1.023310   0.9443   82.83 -0.2218  0.0893  0.3111  1223.3252  0.195721 -404.326132 -404.317750 -404.316806 -404.358638  33.518 -2037.357943 -2051.650716 -2064.098612 -1888.136303
96150    gdb_96151                  CC1CC2OC2CCO1       2.66349    1.419270    1.013210   1.7703   78.27 -0.2416  0.0832  0.3248  1211.4408  0.183317 -424.215964 -424.207583 -424.206639 -424.248676  32.957 -1980.497470 -1993.902317 -2005.757217 -1838.142661
96151    gdb_96152                  CC1CCCC2CC2C1       2.44736    1.364470    0.965160   0.1852   92.37 -0.2557  0.0846  0.3403  1330.0508  0.231907 -352.369234 -352.360495 -352.359551 -352.401996  35.785 -2349.342240 -2366.077905 -2380.304789 -2180.788930
96152    gdb_96153                  CC1CCCC2CC2O1       2.46423    1.498690    1.027930   1.1671   85.89 -0.2322  0.0837  0.3159  1241.9692  0.207455 -388.292800 -388.284268 -388.283324 -388.325424  34.467 -2165.045985 -2180.133811 -2193.174703 -2009.521016
96153    gdb_96154                  CC1CCCC2OC2C1       2.49211    1.382570    0.975270   2.0411   84.66 -0.2540  0.0799  0.3338  1279.6404  0.207703 -388.295300 -388.286752 -388.285808 -388.328034  34.283 -2166.614757 -2181.692543 -2194.733435 -2011.158815
96154    gdb_96155                  CC1CCOC2CC2C1       2.61850    1.395420    1.001520   1.2638   85.75 -0.2346  0.0839  0.3185  1262.2037  0.207567 -388.288693 -388.280179 -388.279235 -388.321322  34.351 -2162.468805 -2177.567927 -2190.608819 -2006.946974
96155    gdb_96156                  CC1CCOC2CC2O1       2.62757    1.526540    1.062510   1.7957   79.36 -0.2349  0.0807  0.3155  1179.5220  0.183068 -424.208660 -424.200379 -424.199435 -424.241085  33.011 -1975.914144 -1989.381743 -2001.236643 -1833.379240
96156    gdb_96157                  CC1CN2CC2CCO1       2.63902    1.463210    1.032680   0.8720   82.82 -0.2214  0.0907  0.3120  1215.2988  0.195817 -404.325692 -404.317325 -404.316381 -404.358177  33.480 -2037.081839 -2051.384024 -2063.831920 -1887.847021
96157    gdb_96158                  CC1COCC2CC2C1       2.54753    1.412160    0.999120   1.2028   85.34 -0.2416  0.0841  0.3257  1262.4796  0.207969 -388.286818 -388.278314 -388.277369 -388.319453  34.222 -2161.292226 -2176.397622 -2189.437887 -2005.774160
96158    gdb_96159                  CC1COCC2CC2O1       2.56070    1.549330    1.062610   0.4772   78.83 -0.2329  0.0854  0.3183  1177.5464  0.183640 -424.209425 -424.201169 -424.200224 -424.241858  32.835 -1976.394189 -1989.877475 -2001.731747 -1833.864305
96159    gdb_96160                  CC1COCC2CN2C1       2.55731    1.480840    1.029010   1.4805   82.37 -0.2256  0.0846  0.3102  1216.9981  0.196095 -404.321089 -404.312746 -404.311802 -404.353572  33.288 -2034.193415 -2048.510661 -2060.958557 -1884.957342
96160    gdb_96161                  CC1COCC2NC2C1       2.57414    1.423640    1.004000   1.3689   81.80 -0.2438  0.0733  0.3170  1236.8172  0.196673 -404.328649 -404.320284 -404.319340 -404.361222  33.385 -2038.937383 -2053.240823 -2065.688719 -1889.757786
96161    gdb_96162                  CC1COCC2OC2C1       2.59146    1.429550    1.008440   1.5622   77.69 -0.2479  0.0770  0.3249  1214.5548  0.183822 -424.210496 -424.202199 -424.201255 -424.243082  32.689 -1977.066251 -1990.523809 -2002.378709 -1834.632376
96162    gdb_96163                  CC1OCCC2CC2O1       2.63555    1.539290    1.069540   1.7570   78.92 -0.2370  0.0847  0.3217  1173.7073  0.183544 -424.220457 -424.212210 -424.211266 -424.252886  32.853 -1983.316868 -1996.805802 -2008.660702 -1840.784474
96163    gdb_96164                  OC1CCCC2CC2C1       2.47191    1.382510    0.972930   1.5290   85.02 -0.2581  0.0775  0.3355  1270.8707  0.208497 -388.295080 -388.286620 -388.285676 -388.327596  34.540 -2166.476705 -2181.609712 -2194.650604 -2010.883966
96164    gdb_96165                  OC1CCCC2CN2C1       2.48780    1.449750    1.003230   2.1214   82.01 -0.2211  0.0763  0.2974  1224.9456  0.196526 -404.329341 -404.321005 -404.320060 -404.361742  33.689 -2039.371620 -2053.693257 -2066.140526 -1890.084091
96165    gdb_96166                  OC1CCCC2OC2C1       2.51730    1.401690    0.983410   2.9943   77.42 -0.2581  0.0726  0.3306  1220.6390  0.184297 -424.220465 -424.212202 -424.211257 -424.252946  33.010 -1983.321888 -1996.800781 -2008.655054 -1840.822124
96166    gdb_96167                  OC1CCCN2CC2C1       2.61597    1.388950    0.993530   1.1085   82.06 -0.2217  0.0767  0.2984  1232.3934  0.196604 -404.330611 -404.322317 -404.321373 -404.362961  33.625 -2040.168556 -2054.516549 -2066.964445 -1890.849024
96167    gdb_96168                  OC1CCOC2CC2C1       2.64443    1.414830    1.009780   1.8002   78.49 -0.2400  0.0749  0.3149  1203.2063  0.184234 -424.213842 -424.205626 -424.204682 -424.246203  33.054 -1979.165896 -1992.674282 -2004.529182 -1836.590831
96168    gdb_96169                  OC1COCC2CC2C1       2.56807    1.432780    1.007390   0.3939   78.00 -0.2432  0.0718  0.3149  1204.3542  0.184651 -424.211244 -424.203048 -424.202104 -424.243591  32.922 -1977.535628 -1991.056564 -2002.911464 -1834.951778
96169    gdb_96170                  OC1COCC2CN2C1       2.58146    1.502110    1.037960   0.9898   75.03 -0.2290  0.0655  0.2944  1159.9545  0.172614 -440.244222 -440.236133 -440.235188 -440.276476  32.096 -1849.625448 -1862.324348 -1873.585624 -1713.360614
96170    gdb_96171                  OC1COCC2NC2C1       2.59488    1.444940    1.012370   1.5819   74.50 -0.2456  0.0683  0.3140  1178.7785  0.173321 -440.252744 -440.244684 -440.243740 -440.285035  32.087 -1854.973080 -1867.690177 -1878.952081 -1718.731463
96171    gdb_96172                  OC1COCC2OC2C1       2.61213    1.451400    1.017050   1.8337   70.49 -0.2493  0.0629  0.3122  1156.6198  0.160355 -460.134367 -460.126350 -460.125406 -460.166707  31.436 -1792.961385 -1804.816913 -1815.485821 -1663.488081
96172    gdb_96173                  CC1CCCC2CCC12       2.13405    1.687820    1.089970   0.1522   91.77 -0.2710  0.0793  0.3503  1230.4569  0.232335 -352.373501 -352.365012 -352.364068 -352.406034  34.899 -2352.019821 -2368.912363 -2383.139247 -2183.322812
96173    gdb_96174                  CC1CCCC2COC12       2.12072    1.816490    1.129820   1.6354   84.88 -0.2393  0.0777  0.3170  1168.6505  0.208452 -388.296957 -388.288570 -388.287626 -388.329777  33.220 -2167.654539 -2182.833355 -2195.874247 -2012.252563
96174    gdb_96175                  CC1CCCC2OCC12       2.16224    1.720160    1.100170   1.9138   84.01 -0.2368  0.0702  0.3070  1183.8341  0.208430 -388.294704 -388.286322 -388.285378 -388.327501  33.307 -2166.240762 -2181.422714 -2194.463606 -2010.824353
96175    gdb_96176                  CC1CCOC2CCC12       2.26900    1.718190    1.131300   1.2666   85.32 -0.2382  0.0818  0.3201  1167.2877  0.208059 -388.295734 -388.287452 -388.286508 -388.328151  33.477 -2166.887096 -2182.131800 -2195.172692 -2011.232233
96176    gdb_96177                  CC1CCOC2COC12       2.24452    1.850290    1.171080   1.6376   78.39 -0.2453  0.0808  0.3261  1106.9561  0.184234 -424.217083 -424.208957 -424.208012 -424.249612  31.771 -1981.199653 -1994.764515 -2006.618787 -1838.730009
96177    gdb_96178                  CC1COCC2CCC12       2.19757    1.738230    1.120220   1.3109   84.50 -0.2397  0.0765  0.3162  1170.9661  0.208565 -388.290601 -388.282355 -388.281410 -388.323009  33.277 -2163.666092 -2178.933386 -2191.973651 -2008.005582
96178    gdb_96179                  CC1COCC2COC12       2.17972    1.876910    1.162820   0.9164   77.70 -0.2384  0.0729  0.3112  1108.9124  0.184761 -424.213791 -424.205695 -424.204751 -424.246378  31.531 -1979.133893 -1992.717580 -2004.572480 -1836.700645
96179    gdb_96180                  CC1COCC2OCC12       2.22316    1.775230    1.132030   1.8854   76.85 -0.2341  0.0660  0.3001  1124.5889  0.184623 -424.210391 -424.202260 -424.201316 -424.243044  31.673 -1977.000362 -1990.562087 -2002.416987 -1834.608530
96180    gdb_96181                  CC1OCCC2CCC12       2.28253    1.719100    1.135470   1.1807   85.23 -0.2396  0.0806  0.3202  1164.6287  0.208240 -388.296052 -388.287770 -388.286826 -388.328508  33.403 -2167.086644 -2182.331347 -2195.372239 -2011.456254
96181    gdb_96182                  CC1OCCC2COC12       2.23495    1.867140    1.169770   2.3556   78.36 -0.2382  0.0779  0.3161  1107.3118  0.184409 -424.217142 -424.209031 -424.208087 -424.249751  31.640 -1981.236676 -1994.810950 -2006.665850 -1838.817233
96182    gdb_96183                  CC1OCCC2OCC12       2.31230    1.755720    1.148900   1.7225   77.56 -0.2414  0.0715  0.3130  1117.6413  0.184381 -424.216695 -424.208557 -424.207613 -424.249372  31.767 -1980.956179 -1994.513511 -2006.368411 -1838.579407
96183    gdb_96184                  CC1OCOC2CCC12       2.42873    1.754670    1.180930   1.7766   78.25 -0.2518  0.0828  0.3347  1101.8814  0.184339 -424.224330 -424.216341 -424.215397 -424.256576  31.741 -1985.747210 -1999.398041 -2011.252941 -1843.099982
96184    gdb_96185                  CC1OCOC2COC12       2.34195    1.923720    1.215930   2.1603   71.32 -0.2523  0.0747  0.3270  1045.7139  0.160412 -460.143091 -460.135264 -460.134320 -460.175495  30.018 -1798.435774 -1810.410528 -1821.079436 -1669.002630
96185    gdb_96186                  OC1CCCC2CCC12       2.16142    1.722600    1.105620   1.4094   84.70 -0.2560  0.0755  0.3315  1174.3626  0.208944 -388.298012 -388.289781 -388.288837 -388.330363  33.638 -2168.316561 -2183.593268 -2196.634160 -2012.620283
96186    gdb_96187                  OC1CCCC2COC12       2.12490    1.880210    1.152690   2.7191   77.17 -0.2436  0.0676  0.3112  1108.9268  0.185466 -424.222607 -424.214615 -424.213671 -424.255216  31.668 -1984.666012 -1998.314961 -2010.169861 -1842.246570
96187    gdb_96188                  OC1CCCC2OCC12       2.17772    1.774050    1.121500   2.7935   77.03 -0.2367  0.0668  0.3035  1124.9303  0.184866 -424.219467 -424.211270 -424.210326 -424.252322  32.105 -1982.695634 -1996.215943 -2008.070843 -1840.430559
96188    gdb_96189                  OC1CCOC2CCC12       2.29758    1.754550    1.147440   1.6947   78.35 -0.2444  0.0751  0.3195  1111.5819  0.184681 -424.219773 -424.211750 -424.210806 -424.252011  32.197 -1982.887652 -1996.517147 -2008.372047 -1840.235403
96189    gdb_96190                  OC1CCOC2COC12       2.25397    1.912820    1.195140   1.6776   70.75 -0.2514  0.0615  0.3128  1047.2855  0.161131 -460.142427 -460.134697 -460.133752 -460.174692  30.256 -1798.019108 -1810.054731 -1820.723011 -1668.498740
96190    gdb_96191                  OC1COCC2CCC12       2.22362    1.776100    1.136920   0.2328   77.45 -0.2394  0.0676  0.3070  1115.6036  0.185252 -424.213672 -424.205703 -424.204759 -424.245863  31.983 -1979.059220 -1992.722600 -2004.577501 -1836.377478
96191    gdb_96192                  OC1COCC2COC12       2.24040    1.875840    1.176850   1.5713   70.64 -0.2393  0.0575  0.2968  1059.1796  0.161127 -460.132579 -460.124728 -460.123784 -460.164905  30.369 -1791.839399 -1803.799093 -1814.468001 -1662.357310
96192    gdb_96193                  OC1COCC2OCC12       2.22636    1.910350    1.229150   1.7113   70.32 -0.2407  0.0634  0.3041  1035.0807  0.161004 -460.134925 -460.126973 -460.126029 -460.167519  30.483 -1793.311535 -1805.207851 -1815.876759 -1663.997618
96193    gdb_96194                 CC1=CCCCC(O)C1       1.96452    1.493400    0.918070   1.2789   87.98 -0.2275  0.0248  0.2523  1340.8755  0.206705 -388.311832 -388.302497 -388.301553 -388.345490  36.499 -2176.988736 -2191.572672 -2204.613565 -2022.112612
96194    gdb_96195                 CC1=CCOCC(O)C1       2.24857    1.549240    1.112490   2.0412   80.39 -0.2367  0.0096  0.2464  1178.2449  0.183168 -424.229941 -424.220986 -424.220042 -424.263620  34.484 -1989.268163 -2002.312821 -2014.167721 -1847.520155
96195    gdb_96196                 CC1CC(C)=CCCO1       2.09721    1.476660    0.927480   0.9866   88.86 -0.2231  0.0249  0.2480  1342.0889  0.205950 -388.308605 -388.299191 -388.298247 -388.342486  36.332 -2174.963764 -2189.498128 -2202.539020 -2020.227575
96196    gdb_96197                 CC1CCCC=C(C)C1       1.92734    1.488050    0.913710   0.2266   95.24 -0.2225  0.0299  0.2524  1395.8617  0.230142 -352.386055 -352.376433 -352.375489 -352.419973  37.739 -2359.897569 -2376.079144 -2390.306028 -2192.069660
96197    gdb_96198                 CC1CCCN=C(C)O1       2.00721    1.672640    0.978030   1.9243   84.58 -0.2339  0.0204  0.2544  1275.1441  0.194251 -404.377460 -404.368072 -404.367128 -404.411539  35.534 -2069.566725 -2083.228224 -2095.676120 -1921.332157
96198    gdb_96199                 CC1COCC=C(C)C1       2.02419    1.498630    0.924540   1.4774   88.22 -0.2304  0.0172  0.2476  1344.5135  0.206104 -388.301986 -388.292554 -388.291610 -388.336018  36.189 -2170.810282 -2185.333350 -2198.374243 -2016.168847
96199    gdb_96200                 CC1OCCN=C(C)O1       2.18091    1.665440    0.999950   1.2172   77.90 -0.2373  0.0172  0.2545  1218.2807  0.170514 -440.306703 -440.297663 -440.296718 -440.340402  33.813 -1888.832838 -1900.934977 -1912.196253 -1753.474754
96200    gdb_96201                  CC1CCCC=C1C#C       2.58414    1.349380    0.942850   0.9046   94.02 -0.2222 -0.0109  0.2113  1286.8036  0.182844 -349.954378 -349.945354 -349.944410 -349.987788  35.227 -2089.701606 -2102.704220 -2114.559120 -1948.296846
96201    gdb_96202                  CC1CCCC=C1C#N       2.58289    1.361350    0.946740   4.6066   87.52 -0.2579 -0.0343  0.2237  1258.2355  0.172721 -366.062063 -366.053419 -366.052475 -366.095309  33.015 -2008.670742 -2021.022629 -2032.284533 -1873.540444
96202    gdb_96203                  CC1COCC=C1C#C       2.71916    1.358160    0.953870   0.8004   86.83 -0.2299 -0.0190  0.2108  1233.1801  0.158759 -385.869771 -385.860964 -385.860020 -385.903048  33.669 -1900.276720 -1911.637770 -1922.306678 -1771.903438
96203    gdb_96204                  CC1COCC=C1C#N       2.71510    1.370410    0.958380   3.3457   80.50 -0.2652 -0.0431  0.2221  1204.5601  0.148578 -401.976259 -401.967828 -401.966884 -402.009365  31.482 -1818.494727 -1829.202540 -1839.278452 -1696.391515
96204    gdb_96205                  CC1OCCC=C1C#C       2.68384    1.390990    0.981230   1.0214   87.42 -0.2301 -0.0183  0.2118  1218.9939  0.158673 -385.874090 -385.865304 -385.864360 -385.907311  33.753 -1902.986931 -1914.361159 -1925.030067 -1774.578509
96205    gdb_96206                  CC1OCCC=C1C#N       2.67999    1.403540    0.983650   4.0009   81.03 -0.2664 -0.0424  0.2240  1191.8201  0.148514 -401.980336 -401.971931 -401.970987 -402.013387  31.555 -1821.053081 -1831.777210 -1841.853122 -1698.915357
96206    gdb_96207                  CN1CCCN=C1C#N       2.73739    1.457960    0.991930   5.5904   81.17 -0.2303 -0.0323  0.1980  1179.1999  0.149380 -398.153276 -398.144564 -398.143619 -398.187014  31.435 -1768.699377 -1779.230233 -1789.305518 -1646.632562
96207    gdb_96208                  NC1COCC=C1C#N       2.76831    1.376850    0.967460   2.9042   77.18 -0.2549 -0.0469  0.2080  1175.3398  0.137930 -418.020055 -418.011804 -418.010859 -418.052947  30.960 -1697.372939 -1707.304524 -1716.786813 -1581.512815
96208    gdb_96209                  OC1CCCC=C1C#C       2.72255    1.361920    0.956450   1.4768   87.02 -0.2323 -0.0201  0.2123  1231.5699  0.159449 -385.880077 -385.871394 -385.870449 -385.913140  33.826 -1906.743827 -1918.182689 -1928.850969 -1778.236259
96209    gdb_96210                  OC1CCCC=C1C#N       2.70188    1.375050    0.960960   4.2387   80.48 -0.2664 -0.0418  0.2246  1204.4787  0.149219 -401.986155 -401.977811 -401.976867 -402.019102  31.719 -1824.704556 -1835.466963 -1845.542875 -1702.501570
96210    gdb_96211                  OC1COCC=C1C#C       2.86965    1.370720    0.970600   1.7557   79.90 -0.2401 -0.0282  0.2119  1177.2561  0.135280 -421.793739 -421.785240 -421.784296 -421.826718  32.334 -1716.232722 -1726.009313 -1735.492229 -1600.787382
96211    gdb_96212                  OC1COCC=C1C#N       2.84080    1.384060    0.975120   2.8233   73.53 -0.2741 -0.0502  0.2239  1150.7700  0.125014 -437.898687 -437.890523 -437.889579 -437.931544  30.247 -1633.484366 -1642.581991 -1651.471911 -1524.339843
96212    gdb_96213                  CC1CCCC=C1C=O       2.60098    1.331830    0.957130   3.4301   87.41 -0.2437 -0.0473  0.1963  1271.1900  0.183609 -387.134829 -387.126117 -387.125173 -387.168096  33.541 -2066.260380 -2079.458149 -2091.313049 -1924.509862
96213    gdb_96214                  CC1CCNC=C1C=O       2.67789    1.355230    0.954070   5.7531   86.58 -0.2081 -0.0181  0.1901  1242.1432  0.172748 -403.190439 -403.181745 -403.180801 -403.223651  33.259 -1952.551984 -1964.871869 -1976.133773 -1817.144327
96214    gdb_96215                  CC1COCC=C1C=O       2.74136    1.341310    0.963700   2.5991   80.41 -0.2479 -0.0556  0.1923  1219.3922  0.159427 -423.049676 -423.041158 -423.040214 -423.082846  32.036 -1876.492873 -1888.034646 -1898.703555 -1747.796425
96215    gdb_96216                  CC1OCCC=C1C=O       2.69044    1.383820    0.995240   3.3900   80.84 -0.2481 -0.0557  0.1924  1202.3946  0.159260 -423.054334 -423.045814 -423.044870 -423.087479  32.159 -1879.415810 -1890.956328 -1901.625236 -1750.703674
96216    gdb_96217                  CN1CCCN=C1C=O       2.76707    1.414340    0.979530   3.4022   81.15 -0.2191 -0.0538  0.1653  1204.7009  0.160412 -419.229037 -419.220216 -419.219272 -419.263082  31.956 -1828.168405 -1839.519416 -1850.188324 -1699.660837
96217    gdb_96218                  OC1CCCC=C1C=O       2.79569    1.355530    0.966020   3.9378   80.39 -0.2529 -0.0610  0.1919  1214.0667  0.160519 -423.063955 -423.055766 -423.054822 -423.096677  31.707 -1885.453074 -1897.201298 -1907.870206 -1756.475502
96218    gdb_96219                  OC1CCNC=C1C=O       2.88524    1.381710    0.971860   6.4567   79.78 -0.2159 -0.0303  0.1856  1179.3440  0.149746 -439.121448 -439.113281 -439.112336 -439.154131  31.311 -1772.926278 -1783.799127 -1793.874411 -1650.301607
96219    gdb_96220                  OC1COCC=C1C=O       2.94663    1.366910    0.980410   3.2629   73.46 -0.2575 -0.0695  0.1880  1158.9074  0.136335 -458.976962 -458.968975 -458.968031 -459.009566  30.231 -1694.530951 -1704.628199 -1714.111115 -1578.594271
96220    gdb_96221                  CC1CCCC=CC1=O       2.38353    1.485580    0.963290   3.4884   86.21 -0.2378 -0.0452  0.1925  1255.0239  0.183760 -387.129500 -387.120681 -387.119736 -387.163435  33.605 -2062.916385 -2076.047011 -2087.901283 -1921.585043
96221    gdb_96222                  CC1CCNC=CC1=O       2.27276    1.599740    1.074410   5.6311   84.26 -0.2088 -0.0222  0.1865  1163.0434  0.173287 -403.184541 -403.175816 -403.174872 -403.218287  33.185 -1948.850936 -1961.151368 -1972.413272 -1813.778369
96222    gdb_96223                  CC1COCC=CC1=O       2.29729    1.653940    1.101320   2.9836   79.45 -0.2404 -0.0537  0.1866  1129.0789  0.159863 -423.046615 -423.038141 -423.037196 -423.080186  31.884 -1874.572068 -1886.141452 -1896.809732 -1746.127251
96223    gdb_96224                  CC1NCCC=CC1=O       2.40566    1.536580    1.015810   3.5913   83.60 -0.2249 -0.0471  0.1779  1201.8144  0.172419 -403.169419 -403.160821 -403.159877 -403.203072  32.948 -1939.361745 -1951.741870 -1963.003774 -1804.230820
96224    gdb_96225                  CC1OCCC=CC1=O       2.39452    1.582430    1.062350   3.1379   79.83 -0.2348 -0.0531  0.1817  1158.9706  0.159582 -423.050987 -423.042500 -423.041556 -423.084430  32.118 -1877.315538 -1888.876764 -1899.545672 -1748.790399
96225    gdb_96226                  CN1CCCC=CC1=O       2.49830    1.548340    1.020960   4.2227   83.47 -0.2297 -0.0206  0.2091  1191.7436  0.172849 -403.190969 -403.182211 -403.181266 -403.224736  32.587 -1952.884564 -1965.164288 -1976.425564 -1817.825175
96226    gdb_96227                  CN1CCNC=CC1=O       2.58832    1.563400    1.025980   5.7623   81.15 -0.2054 -0.0005  0.2049  1159.6926  0.161513 -419.245006 -419.236095 -419.235151 -419.278942  32.616 -1838.189097 -1849.483631 -1860.152539 -1709.613130
96227    gdb_96228                  OC1CCCC=CC1=O       2.44430    1.517210    0.982910   3.9337   79.22 -0.2543 -0.0597  0.1947  1191.8338  0.160829 -423.060298 -423.052157 -423.051213 -423.093105  31.633 -1883.158274 -1894.936618 -1905.605526 -1754.234040
96228    gdb_96229                  OC1CCNC=CC1=O       2.33478    1.733310    1.235670   1.7871   74.94 -0.2370 -0.0587  0.1783  1040.4160  0.149519 -439.089581 -439.081360 -439.080416 -439.122466  31.412 -1752.929449 -1763.768412 -1773.844324 -1630.431534
96229    gdb_96230                  OC1COCC=CC1=O       2.48917    1.648610    1.108310   3.9686   71.77 -0.2536 -0.0553  0.1983  1079.9175  0.136318 -458.972711 -458.964781 -458.963837 -459.005526  30.148 -1691.863410 -1701.996426 -1711.479342 -1576.059135
96230    gdb_96231                   CC1C=CCCCC1O       2.18538    1.494600    1.083240   1.4781   86.61 -0.2377  0.0217  0.2593  1225.9606  0.207099 -388.304374 -388.295078 -388.294134 -388.337948  36.359 -2172.308774 -2186.917183 -2199.958075 -2017.379939
96231    gdb_96232                   CC1C=CCOCC1O       2.26993    1.535500    1.066890   0.2777   80.33 -0.2444  0.0187  0.2632  1187.5715  0.183048 -424.219669 -424.210585 -424.209641 -424.253486  34.743 -1982.822391 -1995.786099 -2007.640999 -1841.160979
96232    gdb_96233                   CC1CCCC=CC1C       2.13213    1.473280    1.067310   0.2039   93.85 -0.2341  0.0247  0.2589  1285.5262  0.230861 -352.376380 -352.366899 -352.365954 -352.410159  37.433 -2353.826420 -2370.096473 -2384.322729 -2185.911286
96233    gdb_96234                   CC1CCCC=CC1O       2.22083    1.484190    1.063300   1.7426   86.87 -0.2491  0.0071  0.2562  1242.7656  0.207009 -388.303576 -388.294109 -388.293165 -388.337743  36.418 -2171.808021 -2186.309127 -2199.350019 -2017.251300
96234    gdb_96235                   CC1CCOC=NC1C       2.26045    1.558440    1.140460   2.0567   82.93 -0.2406  0.0131  0.2538  1178.8401  0.195011 -404.361868 -404.352689 -404.351745 -404.395617  35.048 -2059.782605 -2073.575253 -2086.023149 -1911.340958
96235    gdb_96236                   CC1COCC=CC1C       2.20790    1.519810    1.052160   1.2361   87.52 -0.2410  0.0212  0.2622  1244.5692  0.206622 -388.293225 -388.283937 -388.282993 -388.327114  35.905 -2165.312676 -2179.926105 -2192.966997 -2010.581507
96236    gdb_96237                   CC1COCC=CC1O       2.31540    1.541130    1.090820   1.7604   80.56 -0.2439 -0.0005  0.2435  1180.0100  0.182818 -424.220142 -424.210891 -424.209946 -424.254266  34.874 -1983.119203 -1995.978117 -2007.832390 -1841.650436
96237    gdb_96238                   CC1N=COCCC1O       2.35937    1.593060    1.138670   3.2855   76.65 -0.2365  0.0221  0.2586  1133.1612  0.171449 -440.288343 -440.279406 -440.278462 -440.321980  33.802 -1877.311773 -1889.478545 -1900.740449 -1741.914783
96238    gdb_96239                   CC1OCCC=CC1C       2.21299    1.559740    1.105700   0.8531   87.63 -0.2328  0.0222  0.2550  1218.1620  0.206573 -388.301489 -388.292225 -388.291280 -388.335137  35.970 -2170.498410 -2185.126900 -2198.167165 -2015.616011
96239    gdb_96240                   CC1OCCC=CC1O       2.31639    1.569590    1.122350   2.1173   80.28 -0.2445  0.0084  0.2529  1166.4155  0.183257 -424.227925 -424.218978 -424.218034 -424.261402  34.540 -1988.003105 -2001.052782 -2012.907682 -1846.128340
96240    gdb_96241                   CC1OCOC=NC1C       2.36306    1.639040    1.164210   1.5328   76.33 -0.2424  0.0159  0.2584  1119.0411  0.171536 -440.293373 -440.284572 -440.283628 -440.326727  33.237 -1880.468143 -1892.720256 -1903.982160 -1744.893569
96241    gdb_96242                   OC1CCCC=CC1O       2.28865    1.489420    1.045110   2.8737   79.90 -0.2505  0.0011  0.2516  1200.8625  0.184216 -424.232868 -424.224048 -424.223104 -424.266288  34.525 -1991.104882 -2004.234253 -2016.089153 -1849.194349
96242    gdb_96243                   OC1COCC=CC1O       2.38368    1.549440    1.086820   3.3143   73.37 -0.2421 -0.0045  0.2376  1132.6310  0.159765 -460.147554 -460.138813 -460.137869 -460.180987  33.273 -1801.236347 -1812.637558 -1823.306466 -1672.448909
96243    gdb_96244                  CC1CCCC=CC=C1       2.34222    1.467850    1.031460   0.4185   94.75 -0.2163 -0.0105  0.2058  1257.4996  0.208173 -351.171071 -351.162396 -351.161452 -351.203990  34.793 -2225.335794 -2240.334514 -2253.375406 -2070.251965
96244    gdb_96245                  CC1COCC=CC=C1       2.38018    1.541710    1.068990   1.2999   87.40 -0.2273 -0.0235  0.2038  1190.5380  0.184239 -387.085675 -387.077199 -387.076255 -387.118494  33.305 -2035.415803 -2048.761664 -2060.616564 -1893.384161
96245    gdb_96246                  CC1OCCC=CC=C1       2.45910    1.550140    1.088080   1.0387   88.23 -0.2185 -0.0138  0.2047  1181.7095  0.183694 -387.093341 -387.084857 -387.083913 -387.126169  33.416 -2040.226287 -2053.567128 -2065.422028 -1898.200292
96246    gdb_96247                  OC1CCCC=CC=C1       2.35967    1.482230    1.036280   1.4585   87.40 -0.2249 -0.0214  0.2035  1203.6304  0.184750 -387.096809 -387.088391 -387.087447 -387.129513  33.580 -2042.402488 -2055.784745 -2067.639645 -1900.298682
96247    gdb_96248                  OC1COCC=CC=C1       2.34601    1.714050    1.184810   2.0574   79.36 -0.2384 -0.0311  0.2073  1073.6238  0.161087 -423.012326 -423.004284 -423.003340 -423.044595  31.747 -1853.055412 -1864.895880 -1875.564788 -1723.793578
96248    gdb_96249                   CC1CCC=CCCO1       2.29555    1.491050    1.042170   0.8926   87.80 -0.2319  0.0203  0.2522  1247.2876  0.207258 -388.300088 -388.291199 -388.290255 -388.333134  35.246 -2169.619270 -2184.483076 -2197.523968 -2014.359111
96249    gdb_96250                   CC1CCC=CCOC1       2.23075    1.470150    1.018230   1.3116   86.90 -0.2361  0.0096  0.2457  1264.4659  0.207599 -388.288710 -388.279874 -388.278930 -388.321721  35.053 -2162.479473 -2177.376536 -2190.417428 -2007.197351
96250    gdb_96251                   CC1CCCC=CCC1       2.21276    1.412360    0.972390   0.2038   94.09 -0.2342  0.0248  0.2590  1332.0684  0.231571 -352.374215 -352.365152 -352.364208 -352.407386  36.555 -2352.467863 -2369.000215 -2383.227099 -2184.171204
96251    gdb_96252                   CC1CCCC=CCO1       2.31721    1.469170    1.010040   1.2598   87.16 -0.2356  0.0106  0.2462  1262.5696  0.207238 -388.293242 -388.284358 -388.283414 -388.326319  35.243 -2165.323343 -2180.190287 -2193.231179 -2010.082637
96252    gdb_96253                   CC1CCCN=COC1       2.47597    1.449730    1.029960   2.3011   82.86 -0.2504  0.0093  0.2597  1226.9711  0.196000 -404.355152 -404.346399 -404.345454 -404.388230  34.054 -2055.568254 -2069.628221 -2082.075490 -1906.705549
96253    gdb_96254                   CC1CCN=COCO1       2.51268    1.539110    1.090680   1.7630   76.18 -0.2542  0.0029  0.2571  1150.6184  0.172174 -440.286329 -440.277912 -440.276968 -440.319086  32.427 -1876.047970 -1888.541046 -1899.802950 -1740.098772
96254    gdb_96255                   CC1CCOC=NCC1       2.40031    1.481540    1.028070   2.2173   82.87 -0.2485  0.0093  0.2578  1226.1101  0.195812 -404.355724 -404.346958 -404.346014 -404.388844  34.063 -2055.927189 -2069.978999 -2082.426895 -1907.090840
96255    gdb_96256                   CC1COC=NCCO1       2.43302    1.518000    1.020720   1.5623   76.82 -0.2369  0.0211  0.2580  1191.7739  0.171899 -440.276604 -440.267938 -440.266994 -440.310190  32.701 -1869.945445 -1882.282271 -1893.544176 -1734.516452
96256    gdb_96257                   CC1COCC=CCO1       2.36215    1.542220    1.044210   0.8935   80.00 -0.2349 -0.0056  0.2293  1195.6190  0.183363 -424.206654 -424.198011 -424.197067 -424.239570  33.691 -1974.655361 -1987.895801 -1999.750701 -1832.428564
96257    gdb_96258                   CC1OCCC=CCO1       2.45044    1.549340    1.061690   1.9333   80.52 -0.2434  0.0076  0.2510  1186.7821  0.183190 -424.223040 -424.214431 -424.213487 -424.255920  33.657 -1984.937724 -1998.199499 -2010.054399 -1842.688336
96258    gdb_96259                   OC1CCC=CCOC1       2.27131    1.480540    1.021520   0.7554   79.50 -0.2366  0.0056  0.2421  1210.1197  0.184029 -424.213547 -424.204969 -424.204025 -424.246343  33.874 -1978.980781 -1992.262009 -2004.116909 -1836.678682
96259    gdb_96260                   OC1CCCC=CCC1       2.23767    1.427090    0.979020   1.2729   86.91 -0.2373  0.0205  0.2578  1275.2226  0.208120 -388.300180 -388.291397 -388.290452 -388.333091  35.308 -2169.677001 -2184.607323 -2197.647587 -2014.332128
96260    gdb_96261                   OC1CCCN=COC1       2.49254    1.470360    1.037660   1.9921   75.73 -0.2542  0.0045  0.2587  1170.4514  0.172477 -440.278932 -440.270448 -440.269504 -440.311752  32.842 -1871.406286 -1883.857319 -1895.119223 -1735.496621
96261    gdb_96262                   OC1CCOC=NCC1       2.42350    1.501590    1.035690   2.8845   75.60 -0.2512  0.0057  0.2569  1169.3949  0.172263 -440.280118 -440.271599 -440.270655 -440.313038  32.883 -1872.150511 -1884.579582 -1895.841486 -1736.303598
96262    gdb_96263                 CC1CC(=N)OCCO1       2.28713    1.533820    0.995120   2.3298   77.37 -0.2547  0.0269  0.2817  1213.6308  0.171891 -440.299624 -440.291021 -440.290077 -440.332934  32.920 -1884.390702 -1896.767062 -1908.028966 -1748.788517
96263    gdb_96264                 CC1CC(=O)CCCO1       2.18794    1.518290    0.982270   2.2973   79.09 -0.2354 -0.0107  0.2246  1243.6265  0.182962 -424.256283 -424.247328 -424.246383 -424.290047  33.942 -2005.798006 -2018.842663 -2030.696935 -1864.103336
96264    gdb_96265                 CC1CC(=O)COCO1       2.29349    1.543850    0.996810   2.3690   72.27 -0.2402 -0.0223  0.2179  1193.0295  0.158939 -460.180002 -460.171336 -460.170392 -460.213634  32.356 -1821.597759 -1833.046033 -1843.714941 -1692.935196
96265    gdb_96266                 CC1CC(=O)NCCO1       2.22068    1.527940    0.973270   2.9800   76.26 -0.2373  0.0295  0.2668  1227.4072  0.172220 -440.327577 -440.318827 -440.317882 -440.361038  33.346 -1901.931461 -1914.215577 -1925.476854 -1766.424030
96266    gdb_96267                 CC1CC(=O)OCCO1       2.29618    1.533870    0.996350   3.3123   72.32 -0.2609  0.0101  0.2710  1193.2839  0.159593 -460.200152 -460.191683 -460.190739 -460.233326  32.054 -1834.242065 -1845.813958 -1856.482866 -1705.292103
96267    gdb_96268                 CC1CCCCC(=N)O1       1.98069    1.660060    0.980570   3.3456   83.97 -0.2486  0.0280  0.2766  1263.8764  0.195909 -404.374316 -404.365337 -404.364393 -404.408022  34.575 -2067.593837 -2081.511986 -2093.959882 -1919.125207
96268    gdb_96269                 CC1CCCCC(=O)C1       2.06476    1.456840    0.964090   2.9167   85.51 -0.2333 -0.0085  0.2248  1309.3803  0.207124 -388.335882 -388.326766 -388.325822 -388.369840  35.309 -2192.080327 -2206.801688 -2219.842580 -2037.392456
96269    gdb_96270                 CC1CCCCC(=O)N1       2.10158    1.536020    1.094300   3.8881   82.23 -0.2327  0.0336  0.2663  1207.7636  0.196774 -404.404090 -404.395198 -404.394254 -404.437549  34.633 -2086.277290 -2100.250033 -2112.697929 -1937.653666
96270    gdb_96271                 CC1CCCCC(=O)O1       2.20452    1.582890    1.102770   2.7957   78.36 -0.2639 -0.0012  0.2627  1184.7911  0.183201 -424.275054 -424.266193 -424.265249 -424.308643  33.835 -2017.576977 -2030.680620 -2042.535520 -1875.772493
96271    gdb_96272                 CC1CCCNC(=O)C1       2.05011    1.527370    0.954190   3.8244   82.70 -0.2340  0.0362  0.2702  1285.5536  0.196461 -404.406505 -404.397520 -404.396576 -404.440156  34.748 -2087.792724 -2101.707109 -2114.155005 -1939.289582
96272    gdb_96273                 CC1CCCNC(=O)N1       2.12052    1.581340    1.011030   3.9568   79.17 -0.2308  0.0643  0.2951  1227.1083  0.185656 -420.462800 -420.453923 -420.452979 -420.496199  34.185 -1974.514172 -1987.607147 -1999.462047 -1832.230271
96273    gdb_96274                 CC1CCCNC(=O)O1       2.06343    1.706540    0.996850   4.4835   75.99 -0.2456  0.0408  0.2864  1207.8705  0.172796 -440.342759 -440.334122 -440.333178 -440.376130  32.923 -1911.458302 -1923.813327 -1935.075231 -1775.894396
96274    gdb_96275                 CC1CCCOC(=N)C1       1.98465    1.734470    1.097180   3.2133   82.94 -0.2509  0.0324  0.2834  1190.9744  0.196646 -404.372885 -404.364096 -404.363152 -404.406747  34.061 -2066.695871 -2080.733248 -2093.181144 -1918.325133
96275    gdb_96276                 CC1CCCOC(=N)O1       2.08788    1.861310    1.152570   3.7899   76.14 -0.2528  0.0405  0.2934  1117.0071  0.172278 -440.305645 -440.297092 -440.296148 -440.338990  32.690 -1888.168933 -1900.576669 -1911.838573 -1752.588711
96276    gdb_96277                 CC1CCCOC(=O)C1       2.12293    1.530420    0.973350   4.4508   78.76 -0.2561  0.0178  0.2739  1252.7314  0.183971 -424.279537 -424.270857 -424.269913 -424.312859  33.411 -2020.390100 -2033.607322 -2045.462222 -1878.418071
96277    gdb_96278                 CC1CCCOC(=O)N1       2.14907    1.616290    0.982510   4.7538   75.95 -0.2454  0.0406  0.2859  1218.8367  0.173005 -440.340299 -440.331729 -440.330784 -440.373580  32.748 -1909.914630 -1922.311698 -1933.572975 -1774.294248
96278    gdb_96279                 CC1CCCOC(=O)O1       2.05392    1.861720    1.130710   4.9978   71.39 -0.2679  0.0277  0.2956  1113.0220  0.160003 -460.210429 -460.201950 -460.201006 -460.244198  31.755 -1840.690975 -1852.256593 -1862.925501 -1712.114381
96279    gdb_96280                 CC1CCNCC(=O)O1       2.01343    1.685230    1.007290   4.2604   75.49 -0.2266  0.0148  0.2414  1207.5906  0.172118 -440.313676 -440.304890 -440.303945 -440.347344  33.288 -1893.208458 -1905.469984 -1916.731261 -1757.830922
96280    gdb_96281                 CC1CCOCC(=N)O1       2.07197    1.701480    1.013170   3.6231   77.36 -0.2544  0.0224  0.2768  1201.2139  0.171889 -440.291890 -440.283209 -440.282265 -440.325351  32.979 -1879.537547 -1891.864961 -1903.126865 -1744.030116
96281    gdb_96282                 CC1CCOCC(=O)C1       2.09168    1.533500    0.977340   2.4875   79.00 -0.2331 -0.0169  0.2162  1252.4049  0.183033 -424.254400 -424.245557 -424.244613 -424.288073  33.788 -2004.616406 -2017.731344 -2029.586244 -1862.864633
96282    gdb_96283                 CC1CCOCC(=O)N1       2.13614    1.614520    1.109790   4.3517   75.58 -0.2331  0.0217  0.2548  1153.5869  0.172700 -440.318020 -440.309396 -440.308452 -440.351322  32.992 -1895.934357 -1908.297540 -1919.559444 -1760.327152
96283    gdb_96284                 CC1CCOCC(=O)O1       2.07024    1.702310    1.030660   4.2617   72.22 -0.2521  0.0132  0.2652  1175.3113  0.159401 -460.193737 -460.185119 -460.184175 -460.227344  32.192 -1830.216595 -1841.694989 -1852.363897 -1701.538344
96284    gdb_96285                 CC1COCCC(=N)O1       2.04900    1.700030    1.000860   2.2646   77.06 -0.2562  0.0207  0.2769  1204.9916  0.171702 -440.290618 -440.281842 -440.280897 -440.324242  33.097 -1878.739356 -1891.007157 -1902.268433 -1743.334209
96285    gdb_96286                 CC1COCCC(=O)C1       2.10413    1.506060    0.967940   2.0123   78.88 -0.2395 -0.0156  0.2239  1259.4134  0.182922 -424.253103 -424.244137 -424.243192 -424.287521  33.867 -2003.802527 -2016.840281 -2028.694554 -1862.518248
96286    gdb_96287                 CC1COCCC(=O)N1       2.21659    1.566530    1.119690   2.9788   75.61 -0.2370  0.0276  0.2646  1148.3418  0.172631 -440.323266 -440.314590 -440.313646 -440.356649  33.052 -1899.226270 -1911.556821 -1922.818725 -1763.669893
96287    gdb_96288                 CC1COCCC(=O)O1       2.05765    1.741680    1.133420   4.3657   71.92 -0.2590  0.0129  0.2718  1123.8268  0.159853 -460.189600 -460.181048 -460.180104 -460.223273  31.927 -1827.620590 -1839.140400 -1849.809308 -1698.983755
96288    gdb_96289                 CC1COCOC(=N)C1       2.39394    1.510340    1.053840   2.1614   76.58 -0.2579  0.0103  0.2682  1185.9083  0.172005 -440.295837 -440.287156 -440.286212 -440.329146  32.827 -1882.014325 -1894.341739 -1905.603643 -1746.411513
96289    gdb_96290                 CC1COCOC(=N)O1       2.07570    1.943010    1.157810   2.4416   69.16 -0.2646  0.0306  0.2952  1073.8276  0.148439 -476.225299 -476.217008 -476.216064 -476.258585  31.034 -1701.417862 -1712.212272 -1722.288184 -1578.915555
96290    gdb_96291                 CC1COCOC(=O)C1       2.22841    1.556620    0.992780   4.3851   71.67 -0.2618  0.0092  0.2710  1196.6451  0.160238 -460.202864 -460.194471 -460.193526 -460.236010  31.691 -1835.943869 -1847.563454 -1858.231734 -1706.976337
96291    gdb_96292                 CC1COCOC(=O)N1       2.39167    1.648590    1.195940   4.2818   68.03 -0.2535  0.0344  0.2879  1064.7826  0.149576 -476.263507 -476.255348 -476.254404 -476.296325  30.839 -1725.393726 -1736.270967 -1746.346879 -1602.597745
96292    gdb_96293                 CC1COCOC(=O)O1       2.14775    1.823180    1.100760   4.3208   64.80 -0.2800  0.0246  0.3047  1087.8308  0.136174 -496.130578 -496.122389 -496.121445 -496.163861  30.141 -1654.250521 -1664.220384 -1673.703300 -1538.483896
96293    gdb_96294                 CC1OCCCC(=N)O1       2.04596    1.815580    1.144870   2.4131   76.65 -0.2552  0.0252  0.2804  1128.8857  0.172009 -440.302612 -440.293921 -440.292977 -440.336383  32.881 -1886.265699 -1898.586838 -1909.848742 -1750.952795
96294    gdb_96295                 CC1OCCCC(=O)O1       2.09141    1.762460    1.128140   3.5123   71.95 -0.2592  0.0130  0.2721  1121.3783  0.159622 -460.203140 -460.194514 -460.193570 -460.236943  32.084 -1836.117062 -1847.590436 -1858.259344 -1707.561803
96295    gdb_96296                 CC1OCCNC(=O)O1       2.24780    1.704920    1.027340   4.1238   69.20 -0.2520  0.0348  0.2868  1145.1731  0.148898 -476.270155 -476.261847 -476.260903 -476.303204  31.277 -1729.565406 -1740.349148 -1750.425060 -1606.914380
96296    gdb_96297                 CC1OCCOC(=N)O1       2.16639    1.964500    1.206760   3.6709   69.70 -0.2584  0.0375  0.2959  1051.1185  0.148221 -476.231522 -476.223302 -476.222358 -476.264522  31.032 -1705.322851 -1716.161814 -1726.237726 -1582.641076
96297    gdb_96298                 CC1OCCOC(=O)O1       2.18081    1.918580    1.178760   4.9610   65.02 -0.2728  0.0251  0.2979  1049.1914  0.135964 -496.136266 -496.128121 -496.127177 -496.169678  30.098 -1657.819792 -1667.817266 -1677.300182 -1542.134115
96298    gdb_96299                 CN1CCCCC(=O)C1       2.20909    1.487450    1.018060   3.0453   82.93 -0.2151 -0.0183  0.1968  1249.5467  0.195441 -404.359435 -404.350294 -404.349350 -404.393562  34.353 -2058.255875 -2072.072369 -2084.520265 -1910.051427
96299    gdb_96300                 CN1CCCOC(=O)C1       2.16385    1.726240    1.160320   4.1224   75.03 -0.2149  0.0104  0.2253  1112.5753  0.172262 -440.307794 -440.299207 -440.298262 -440.341043  32.570 -1889.517450 -1901.903850 -1913.165127 -1753.876987
96300    gdb_96301                 CN1CCNCC(=O)C1       2.17193    1.538400    1.008540   2.9121   80.35 -0.2148 -0.0162  0.1986  1227.1608  0.184066 -420.404382 -420.395481 -420.394537 -420.438130  33.821 -1937.856351 -1950.934266 -1962.789166 -1795.791451
96301    gdb_96302                 CN1CCOCC(=O)C1       2.11595    1.624280    0.994470   2.7860   76.24 -0.2201 -0.0185  0.2016  1211.1607  0.171354 -440.282131 -440.273380 -440.272436 -440.316078  32.777 -1873.413687 -1885.697175 -1896.959079 -1738.211225
96302    gdb_96303                 OC1CCCCC(=O)C1       2.07729    1.466670    0.953390   2.3457   78.35 -0.2374 -0.0151  0.2223  1263.4367  0.183421 -424.260187 -424.251286 -424.250342 -424.294218  34.179 -2008.247801 -2021.326343 -2033.181243 -1866.720676
96303    gdb_96304                 OC1CCCNC(=O)C1       2.09076    1.533320    0.959880   2.8150   75.46 -0.2383  0.0304  0.2687  1230.0575  0.173131 -440.331426 -440.322774 -440.321830 -440.364714  33.442 -1904.346743 -1916.692355 -1927.954259 -1768.730753
96304    gdb_96305                 OC1CCCOC(=N)C1       1.99794    1.744310    1.093900   3.4387   76.24 -0.2521  0.0293  0.2814  1148.6901  0.172939 -440.296595 -440.288019 -440.287075 -440.330339  32.918 -1882.489977 -1894.883280 -1906.145184 -1747.160131
96305    gdb_96306                 OC1CCCOC(=O)C1       2.16861    1.533990    0.979900   3.1067   71.63 -0.2590  0.0116  0.2706  1197.2704  0.160534 -460.204044 -460.195664 -460.194720 -460.237086  32.150 -1836.684330 -1848.312072 -1858.980980 -1707.651537
96306    gdb_96307                 OC1CCNCC(=O)C1       2.09259    1.534660    0.977320   2.0132   75.46 -0.2286 -0.0169  0.2117  1220.4187  0.172285 -440.299515 -440.290825 -440.289881 -440.333016  33.478 -1884.322303 -1896.644070 -1907.905974 -1748.839973
96307    gdb_96308                 OC1CCOCC(=O)C1       2.13424    1.538540    0.984560   1.1742   71.81 -0.2368 -0.0242  0.2125  1196.4843  0.159486 -460.178474 -460.169897 -460.168953 -460.211930  32.580 -1820.638925 -1832.143047 -1842.811955 -1691.865920
96308    gdb_96309                 OC1COCCC(=O)C1       2.10576    1.556030    0.987730   2.7157   71.76 -0.2409 -0.0173  0.2237  1195.9207  0.159382 -460.176937 -460.168249 -460.167305 -460.210962  32.644 -1819.674444 -1831.108913 -1841.777821 -1691.258492
96309    gdb_96310                 OC1COCOC(=N)C1       2.41457    1.531790    1.060330   2.5253   69.23 -0.2599  0.0056  0.2655  1130.5044  0.148481 -476.218516 -476.210105 -476.209161 -476.251583  31.616 -1697.161469 -1707.880578 -1717.956490 -1574.521737
96310    gdb_96311                 OC1COCOC(=O)C1       2.25488    1.575120    0.999860   4.2492   64.60 -0.2636  0.0058  0.2693  1141.8536  0.136661 -496.125232 -496.117086 -496.116142 -496.158168  30.516 -1650.895858 -1660.892704 -1670.375620 -1534.911487
96311    gdb_96312                 CC1=CC(O)CCCC1       2.01337    1.451910    0.918020   1.6070   88.02 -0.2277  0.0230  0.2506  1346.7769  0.206618 -388.310254 -388.300939 -388.299995 -388.343890  36.509 -2175.998527 -2190.595013 -2203.635905 -2021.108598
96312    gdb_96313                 CC1=CC(O)CCOC1       2.08077    1.488630    0.930180   1.9290   81.20 -0.2349  0.0113  0.2461  1293.3117  0.182635 -424.224851 -424.215763 -424.214819 -424.258486  34.917 -1986.074143 -1999.035341 -2010.890241 -1844.298524
96313    gdb_96314                 CC1=CC(O)COCC1       2.25868    1.468380    1.050050   2.3697   81.03 -0.2361  0.0117  0.2477  1222.6255  0.183274 -424.228023 -424.219002 -424.218058 -424.261872  34.512 -1988.064601 -2001.067843 -2012.922743 -1846.423270
96314    gdb_96315                 CC1CCCCC(C)=C1       1.97368    1.448040    0.910730   0.3465   95.63 -0.2225  0.0298  0.2522  1404.5790  0.230215 -352.385690 -352.376118 -352.375174 -352.419530  37.683 -2359.668528 -2375.881478 -2390.108362 -2191.791673
96315    gdb_96316                 CC1CCCOC(C)=N1       2.12519    1.556790    0.963850   1.7029   84.94 -0.2356  0.0188  0.2544  1292.6628  0.194386 -404.375111 -404.365795 -404.364851 -404.409042  35.446 -2068.092706 -2081.799386 -2094.247282 -1919.765267
96316    gdb_96317                 CC1CCOCC(C)=C1       2.03776    1.484770    0.922460   1.1149   88.81 -0.2302  0.0172  0.2474  1351.0292  0.206185 -388.301164 -388.291808 -388.290863 -388.335067  36.112 -2170.294470 -2184.865229 -2197.905493 -2015.572086
96317    gdb_96318                 CC1COCCC(C)=C1       2.17132    1.464170    1.036540   1.1084   88.62 -0.2262  0.0250  0.2512  1275.9510  0.206558 -388.303334 -388.294006 -388.293062 -388.337129  35.931 -2171.656164 -2186.244494 -2199.285386 -2016.866009
96318    gdb_96319                 CC1COCOC(C)=N1       2.20265    1.592420    0.977970   0.9709   77.81 -0.2396  0.0146  0.2542  1238.8466  0.170816 -440.300812 -440.291780 -440.290836 -440.334638  33.670 -1885.136182 -1897.243341 -1908.505245 -1749.857792
96319    gdb_96320                 CC1COCOC(N)=N1       2.25090    1.618500    0.995220   1.1980   74.35 -0.2255  0.0402  0.2658  1194.3978  0.160614 -456.360097 -456.351425 -456.350481 -456.393277  33.173 -1773.733882 -1785.177764 -1795.846672 -1644.427495
96320    gdb_96321                 CC1OCCCC(C)=C1       2.12498    1.462550    0.933730   1.3963   88.87 -0.2291  0.0184  0.2475  1342.0637  0.206053 -388.306050 -388.296725 -388.295781 -388.339767  36.216 -2173.360479 -2187.950691 -2200.991583 -2018.521378
96321    gdb_96322                 CC1OCOCC(C)=C1       2.18448    1.500180    0.941140   2.0864   82.40 -0.2399  0.0152  0.2551  1294.0597  0.182210 -424.228920 -424.219736 -424.218792 -424.263322  34.498 -1988.627477 -2001.528434 -2013.383334 -1847.333158
96322    gdb_96323                  CC1CC(C)OCCO1       2.30190    1.403400    0.972320   0.8013   82.47 -0.2369  0.0834  0.3202  1303.2410  0.205881 -425.431829 -425.422488 -425.421544 -425.465505  36.188 -2115.612081 -2130.191625 -2143.232517 -1960.491228
96323    gdb_96324                  CC1CC(O)CCCO1       2.15877    1.409300    0.946270   1.1770   81.73 -0.2426  0.0776  0.3203  1312.1230  0.206609 -425.435706 -425.426398 -425.425454 -425.469284  36.386 -2118.044933 -2132.645185 -2145.686077 -1962.862585
96324    gdb_96325                  CC1CC(O)COCO1       2.31833    1.502690    1.121900   2.6891   74.44 -0.2566  0.0741  0.3307  1170.4623  0.183374 -461.364256 -461.355378 -461.354433 -461.397823  34.207 -1936.876182 -1949.968530 -1961.822802 -1794.801869
96325    gdb_96326                  CC1CCCCC(C)C1       1.88575    1.404300    0.882370   0.1310   95.66 -0.2937  0.0803  0.3740  1461.6317  0.254199 -353.586119 -353.576207 -353.575262 -353.620307  39.071 -2485.096910 -2502.873612 -2518.285861 -2304.067466
96326    gdb_96327                  CC1CCCCC(C)O1       1.86772    1.569600    0.933920   1.0597   89.33 -0.2399  0.0818  0.3217  1371.5019  0.229715 -389.513048 -389.503264 -389.502320 -389.547370  37.858 -2302.910967 -2318.990257 -2333.217141 -2135.080547
96327    gdb_96328                  CC1CCCCC(O)C1       1.90233    1.422910    0.887790   1.4753   88.41 -0.2583  0.0757  0.3340  1403.8729  0.230760 -389.511676 -389.502051 -389.501107 -389.545607  37.828 -2302.050024 -2318.229089 -2332.455973 -2133.974249
96328    gdb_96329                  CC1CCCOC(C)C1       2.05598    1.422340    0.919900   1.1368   89.31 -0.2397  0.0814  0.3211  1385.0524  0.229898 -389.511233 -389.501558 -389.500614 -389.545188  37.698 -2301.772038 -2317.919727 -2332.146611 -2133.711323
96329    gdb_96330                  CC1CCCOC(C)O1       2.00066    1.602920    0.970400   1.6536   82.49 -0.2474  0.0827  0.3301  1299.7626  0.205998 -425.443253 -425.433820 -425.432876 -425.477207  36.110 -2122.780743 -2137.302557 -2150.343449 -1967.834339
96330    gdb_96331                  CC1CCOCC(C)C1       1.97620    1.440420    0.912800   1.0916   89.07 -0.2404  0.0816  0.3219  1391.4689  0.230139 -389.506891 -389.497242 -389.496298 -389.540829  37.537 -2299.047394 -2315.211398 -2329.438282 -2130.976011
96331    gdb_96332                  CC1CCOCC(C)O1       1.94819    1.613390    0.966080   0.5582   82.68 -0.2375  0.0865  0.3240  1303.2766  0.205711 -425.432615 -425.423101 -425.422157 -425.466598  36.322 -2116.105303 -2130.576288 -2143.617180 -1961.177096
96332    gdb_96333                  CC1CCOCC(O)C1       1.99119    1.460330    0.918140   0.5277   81.78 -0.2409  0.0740  0.3149  1334.7895  0.206668 -425.431102 -425.421719 -425.420775 -425.464841  36.321 -2115.155881 -2129.709070 -2142.749962 -1960.074562
96333    gdb_96334                  CC1COCCC(O)C1       1.97400    1.455770    0.907330   1.0720   81.63 -0.2416  0.0740  0.3155  1340.2978  0.206405 -425.428726 -425.419185 -425.418240 -425.463037  36.441 -2113.664920 -2128.118962 -2141.159227 -1958.942536
96334    gdb_96335                  CC1COCOC(C)C1       2.15971    1.462500    0.954210   0.9815   82.46 -0.2446  0.0874  0.3320  1314.9989  0.206262 -425.439898 -425.430562 -425.429618 -425.473492  35.990 -2120.675451 -2135.258132 -2148.299024 -1965.503143
96335    gdb_96336                  OC1CCCCC(O)C1       1.92157    1.439170    0.893260   2.8388   81.11 -0.2564  0.0696  0.3260  1347.5161  0.207203 -425.436271 -425.426863 -425.425919 -425.470088  36.662 -2118.399475 -2132.936976 -2145.977869 -1963.367102
96336    gdb_96337                  OC1CCOCC(O)C1       2.01025    1.478920    0.924360   1.8411   74.53 -0.2419  0.0708  0.3127  1278.3136  0.183109 -461.355131 -461.345976 -461.345032 -461.388694  35.166 -1931.150162 -1944.068690 -1955.923590 -1789.073340
96337    gdb_96338                  CC1(C)CCCCC1O       2.07639    1.563570    1.154260   1.4251   87.88 -0.2581  0.0735  0.3316  1222.9311  0.229705 -389.522227 -389.512520 -389.511575 -389.555565  39.005 -2308.670872 -2324.798481 -2339.024737 -2140.222983
96338    gdb_96339                  CC1(C)CCOCC1O       2.15364    1.581000    1.302680   1.7731   80.51 -0.2462  0.0715  0.3177  1132.0236  0.206362 -425.440082 -425.430894 -425.429950 -425.472972  36.902 -2120.790912 -2135.466465 -2148.507357 -1965.176838
96339    gdb_96340                  CC1(C)COCCC1O       2.12736    1.612420    1.189720   1.8331   81.12 -0.2472  0.0729  0.3201  1162.6475  0.205778 -425.440982 -425.431490 -425.430546 -425.474229  37.388 -2121.355670 -2135.840461 -2148.881353 -1965.965617
96340    gdb_96341                  CC1(C)OCCCC1O       2.11594    1.639380    1.337700   1.7693   80.65 -0.2440  0.0736  0.3175  1122.1233  0.206191 -425.444546 -425.435269 -425.434325 -425.477585  37.167 -2123.592112 -2138.211817 -2151.252709 -1968.071537
96341    gdb_96342                  CC1(C)OCOCC1O       2.19501    1.673020    1.356730   1.9702   73.54 -0.2490  0.0751  0.3241  1072.0485  0.182333 -461.369323 -461.360318 -461.359374 -461.402163  35.473 -1940.055770 -1953.068424 -1964.923324 -1797.525258
96342    gdb_96343                  CC1(O)CCCCC1O       2.08643    1.605440    1.289070   1.9066   80.55 -0.2564  0.0607  0.3171  1138.9941  0.205768 -425.452413 -425.442845 -425.441901 -425.485644  38.063 -2128.528726 -2142.965825 -2156.006717 -1973.128632
96343    gdb_96344                  CC1(O)CCOCC1O       2.20899    1.622590    1.334460   2.1952   73.67 -0.2461  0.0648  0.3109  1078.3802  0.182471 -461.372167 -461.363118 -461.362173 -461.404978  35.917 -1941.840406 -1954.825449 -1966.679722 -1799.291696
96344    gdb_96345                  CC1(O)COCCC1O       2.14729    1.686820    1.329600   2.2979   73.71 -0.2443  0.0631  0.3073  1076.0953  0.182645 -461.371932 -461.362902 -461.361958 -461.404741  35.808 -1941.692941 -1954.689907 -1966.544808 -1799.142977
96345    gdb_96346                  CC1CCCCC1(C)C       1.99764    1.550980    1.130330   0.0853   94.80 -0.2824  0.0763  0.3587  1280.9422  0.253459 -353.593457 -353.583600 -353.582656 -353.626927  40.048 -2489.701571 -2507.512786 -2522.925662 -2308.221575
96346    gdb_96347                  CC1CCCCC1(C)O       2.05771    1.563830    1.144760   1.3345   87.86 -0.2555  0.0720  0.3275  1230.4202  0.229711 -389.524875 -389.515233 -389.514289 -389.558135  38.996 -2310.332516 -2326.500913 -2340.727797 -2141.835682
96347    gdb_96348                  CC1CCCOC1(C)C       2.01943    1.642640    1.179410   1.1653   88.18 -0.2392  0.0785  0.3176  1216.2864  0.229046 -389.517427 -389.507689 -389.506745 -389.550898  38.855 -2305.658829 -2321.766985 -2335.993869 -2137.294399
96348    gdb_96349                  CC1CCOCC1(C)C       2.04591    1.599780    1.164810   1.2889   87.96 -0.2417  0.0774  0.3191  1220.3308  0.229506 -389.513154 -389.503488 -389.502544 -389.546565  38.472 -2302.977483 -2319.130819 -2333.357704 -2134.575402
96349    gdb_96350                  CC1CCOCC1(C)O       2.10725    1.610310    1.178370   0.5154   81.01 -0.2383  0.0707  0.3090  1171.5296  0.205800 -425.443028 -425.433589 -425.432645 -425.476218  37.394 -2122.639554 -2137.157602 -2150.198494 -1967.213732
96350    gdb_96351                  CC1COCCC1(C)C       2.05236    1.575630    1.153960   1.3155   87.78 -0.2403  0.0749  0.3152  1226.1527  0.229423 -389.511285 -389.501608 -389.500664 -389.544700  38.561 -2301.804668 -2317.951103 -2332.177987 -2133.405098
96351    gdb_96352                  CC1COCCC1(C)O       2.11499    1.588060    1.167480   1.8948   80.97 -0.2462  0.0700  0.3162  1176.4133  0.205841 -425.441855 -425.432447 -425.431503 -425.474993  37.400 -2121.903486 -2136.440987 -2149.481879 -1966.445034
96352    gdb_96353                  CC1COCOC1(C)C       2.07353    1.672350    1.205860   1.9068   80.69 -0.2540  0.0749  0.3288  1162.1018  0.205371 -425.441201 -425.431737 -425.430793 -425.474508  37.120 -2121.493095 -2135.995455 -2149.036347 -1966.140692
96353    gdb_96354                  CC1OCCCC1(C)C       2.03932    1.638640    1.183620   1.1078   88.24 -0.2405  0.0782  0.3187  1211.8083  0.229143 -389.517389 -389.507666 -389.506722 -389.550849  38.677 -2305.634983 -2321.752552 -2335.979436 -2137.263651
96354    gdb_96355                  CC1OCCCC1(C)O       2.09390    1.653620    1.197830   1.8905   81.33 -0.2435  0.0726  0.3161  1162.9092  0.205391 -425.447090 -425.437555 -425.436611 -425.480398  37.643 -2125.188495 -2139.646303 -2152.687195 -1969.836720
96355    gdb_96356                  CC1OCCOC1(C)C       2.05600    1.735560    1.232230   0.1595   81.63 -0.2299  0.0836  0.3136  1150.3930  0.204857 -425.439439 -425.429889 -425.428945 -425.472810  37.405 -2120.387424 -2134.835819 -2147.876711 -1965.075181
96356    gdb_96357                  CC1OCOCC1(C)C       2.08454    1.691020    1.218410   1.7095   80.89 -0.2531  0.0770  0.3301  1153.8371  0.205546 -425.442618 -425.433175 -425.432231 -425.475914  36.885 -2122.382275 -2136.897813 -2149.938705 -1967.022969
96357    gdb_96358                  CC1OCOCC1(C)O       2.14119    1.703250    1.231640   1.2749   74.00 -0.2477  0.0670  0.3146  1106.5106  0.181846 -461.370819 -461.361589 -461.360645 -461.403922  35.826 -1940.994524 -1953.865988 -1965.720888 -1798.629047
96358    gdb_96359                  CC1CCCCC11CC1       2.18331    1.624910    1.093740   0.2119   91.94 -0.2576  0.0851  0.3427  1234.8355  0.231513 -352.374106 -352.365321 -352.364377 -352.406871  36.161 -2352.399464 -2369.106264 -2383.333148 -2183.848037
96359    gdb_96360                  CC1CCCCC11CO1       2.18289    1.612670    1.232310   1.6844   84.43 -0.2546  0.0777  0.3323  1154.1004  0.207445 -388.300888 -388.292248 -388.291304 -388.333624  34.619 -2170.121277 -2185.141333 -2198.182225 -2014.666590
96360    gdb_96361                  CC1CCCOC11CC1       2.24794    1.648140    1.271290   1.1993   84.88 -0.2388  0.0806  0.3194  1134.2252  0.207172 -388.294839 -388.286210 -388.285266 -388.327443  34.856 -2166.325475 -2181.352433 -2194.393325 -2010.787957
96361    gdb_96362                  CC1CCOCC11CC1       2.24159    1.665310    1.114280   1.3610   85.20 -0.2429  0.0852  0.3281  1181.4768  0.207566 -388.291163 -388.282596 -388.281652 -388.323848  34.566 -2164.018752 -2179.084616 -2192.125508 -2008.532062
96362    gdb_96363                  CC1CCOCC11CN1       2.28118    1.662660    1.110830   2.4614   81.52 -0.2373  0.0709  0.3082  1161.8752  0.196354 -404.332888 -404.324461 -404.323517 -404.365527  33.661 -2041.597394 -2055.861929 -2068.309825 -1892.459212
96363    gdb_96364                  CC1CCOCC11CO1       2.32511    1.659510    1.111200   1.6318   77.83 -0.2453  0.0774  0.3227  1144.1840  0.183602 -424.216888 -424.208563 -424.207619 -424.249423  32.938 -1981.077288 -1994.517276 -2006.372176 -1838.611410
96364    gdb_96365                  CC1COCCC11CC1       2.28934    1.580600    1.233950   1.1745   84.82 -0.2385  0.0830  0.3216  1146.1121  0.207548 -388.292496 -388.283907 -388.282963 -388.325115  34.566 -2164.855222 -2179.907280 -2192.948172 -2009.327116
96365    gdb_96366                  CC1COCCC11CO1       2.30902    1.625460    1.256440   1.5239   77.67 -0.2465  0.0832  0.3296  1099.2634  0.183445 -424.218647 -424.210227 -424.209283 -424.251318  33.020 -1982.181077 -1995.561451 -2007.416351 -1839.800540
96366    gdb_96367                  CC1COCOC11CC1       2.37230    1.665430    1.294610   1.6717   77.69 -0.2510  0.0824  0.3334  1081.0645  0.183501 -424.218765 -424.210438 -424.209494 -424.251189  33.046 -1982.255123 -1995.693856 -2007.548756 -1839.719591
96367    gdb_96368                  CC1OCCCC11CC1       2.24185    1.701860    1.130440   1.0906   85.49 -0.2415  0.0866  0.3281  1173.5661  0.207416 -388.294940 -388.286377 -388.285433 -388.327594  34.674 -2166.388854 -2181.457227 -2194.498119 -2010.882711
96368    gdb_96369                  CC1OCCCC11CN1       2.27759    1.700750    1.127960   0.6064   81.84 -0.2359  0.0757  0.3116  1153.4085  0.196015 -404.336393 -404.327877 -404.326933 -404.369199  33.877 -2043.796813 -2058.005499 -2070.453395 -1894.763426
96369    gdb_96370                  CC1OCCCC11CO1       2.32616    1.694610    1.127360   1.4450   78.13 -0.2437  0.0778  0.3215  1136.1292  0.183381 -424.220863 -424.212518 -424.211574 -424.253416  33.088 -1983.571637 -1996.999074 -2008.853974 -1841.117054
96370    gdb_96371                  CC1OCCOC11CC1       2.26941    1.812550    1.176630   0.0985   78.77 -0.2336  0.0893  0.3228  1109.9462  0.183039 -424.213367 -424.205015 -424.204070 -424.245827  33.382 -1978.867829 -1992.290874 -2004.145147 -1836.354888
96371    gdb_96372                  CC1OCOCC11CC1       2.30278    1.745430    1.152220   1.7574   78.21 -0.2569  0.0856  0.3425  1120.9641  0.183719 -424.217741 -424.209459 -424.208515 -424.250239  32.902 -1981.612554 -1995.079524 -2006.934424 -1839.123457
96372    gdb_96373                  CC1OCOCC11CN1       2.33940    1.743840    1.148640   1.7236   74.53 -0.2443  0.0674  0.3117  1101.4593  0.172462 -440.258261 -440.250086 -440.249142 -440.290750  32.040 -1858.435047 -1871.079981 -1882.341885 -1722.317677
96373    gdb_96374                  CC1OCOCC11CO1       2.38040    1.741090    1.148510   0.3147   70.86 -0.2522  0.0771  0.3293  1084.3067  0.159735 -460.141329 -460.133275 -460.132331 -460.173694  31.307 -1797.330103 -1809.162413 -1819.831321 -1667.872486
96374    gdb_96375                  OC1CCCCC11CC1       2.29321    1.634000    1.116250   1.5553   85.22 -0.2489  0.0763  0.3252  1176.6312  0.207860 -388.302753 -388.294149 -388.293205 -388.335343  35.022 -2171.291582 -2186.334227 -2199.375119 -2015.745278
96375    gdb_96376                  OC1CCCCC11CN1       2.24323    1.600970    1.240100   1.0188   81.07 -0.2403  0.0617  0.3020  1125.9161  0.196522 -404.342582 -404.334006 -404.333062 -404.375290  34.231 -2047.680466 -2061.851502 -2074.299398 -1898.585583
96376    gdb_96377                  OC1CCCCC11CO1       2.24798    1.623460    1.253340   1.7962   77.40 -0.2503  0.0594  0.3096  1104.0721  0.183724 -424.225900 -424.217384 -424.216440 -424.258641  33.557 -1986.732400 -2000.052533 -2011.907433 -1844.395788
96377    gdb_96378                  OC1CCCOC11CC1       2.34464    1.648230    1.303450   1.7846   77.76 -0.2451  0.0814  0.3265  1081.2944  0.183908 -424.222216 -424.213934 -424.212990 -424.254547  33.441 -1984.420656 -1997.887627 -2009.742527 -1841.826766
96378    gdb_96379                  OC1CCOCC11CC1       2.35618    1.673380    1.137970   1.8763   78.54 -0.2466  0.0731  0.3197  1123.4252  0.183961 -424.218770 -424.210403 -424.209458 -424.251237  33.400 -1982.258260 -1995.671893 -2007.526165 -1839.749711
96379    gdb_96380                  OC1CCOCC11CN1       2.30342    1.646460    1.250000   1.3131   74.45 -0.2407  0.0550  0.2957  1078.4643  0.172392 -440.256795 -440.248427 -440.247483 -440.289438  32.666 -1857.515119 -1870.038943 -1881.300847 -1721.494385
96380    gdb_96381                  OC1CCOCC11CO1       2.30848    1.667900    1.261250   1.6760   70.80 -0.2483  0.0522  0.3005  1057.8525  0.159609 -460.139219 -460.130939 -460.129995 -460.171839  31.973 -1796.006059 -1807.696552 -1818.365460 -1666.708457
96381    gdb_96382                  OC1COCCC11CC1       2.39880    1.580860    1.261420   1.7875   77.74 -0.2447  0.0797  0.3244  1094.2306  0.184331 -424.219614 -424.211404 -424.210460 -424.251953  33.077 -1982.787878 -1996.300029 -2008.154929 -1840.199008
96382    gdb_96383                  OC1COCCC11CN1       2.41596    1.604550    1.279200   0.4947   74.26 -0.2442  0.0725  0.3167  1066.0023  0.173092 -440.261273 -440.253209 -440.252265 -440.293545  32.157 -1860.325104 -1873.039691 -1884.301595 -1724.071565
96383    gdb_96384                  OC1COCCC11CO1       2.42590    1.625540    1.294500   1.0970   70.56 -0.2504  0.0774  0.3278  1043.6837  0.160284 -460.144503 -460.136513 -460.135569 -460.176784  31.476 -1799.321817 -1811.194287 -1821.863195 -1669.811489
96384    gdb_96385                  OC1COCOC11CC1       2.45875    1.672960    1.313770   1.9442   70.63 -0.2482  0.0838  0.3320  1033.3944  0.160096 -460.145170 -460.137129 -460.136185 -460.177409  31.719 -1799.740365 -1811.580832 -1822.249740 -1670.203682
96385    gdb_96386                   CC1CCCCC1C#C       1.92922    1.605650    1.157380   0.5643   90.37 -0.2569  0.0542  0.3112  1214.0246  0.206710 -351.154616 -351.145425 -351.144481 -351.187884  36.499 -2215.010134 -2229.685059 -2242.725951 -2060.145305
96386    gdb_96387                   CC1CCCCC1C#N       1.95236    1.618040    1.166110   3.8832   85.12 -0.3025  0.0370  0.3395  1186.5635  0.196536 -367.264312 -367.255471 -367.254527 -367.297474  34.372 -2135.241190 -2149.246563 -2161.694459 -1986.687219
96387    gdb_96388                   CC1CCCNC1C#N       1.99762    1.644610    1.183610   4.5074   81.65 -0.2358  0.0275  0.2633  1155.1837  0.184949 -383.298441 -383.289651 -383.288707 -383.331570  33.962 -2008.053273 -2021.201469 -2033.056369 -1865.855968
96388    gdb_96389                   CC1CCCOC1C#C       1.97655    1.676540    1.192330   1.3382   83.35 -0.2512  0.0382  0.2894  1155.6247  0.182859 -387.070556 -387.061635 -387.060691 -387.103638  34.904 -2025.928494 -2038.995114 -2050.850014 -1884.061887
96389    gdb_96390                   CC1CCCOC1C#N       2.00195    1.690050    1.201670   3.6015   78.21 -0.2723  0.0196  0.2918  1128.3500  0.172335 -403.178375 -403.169722 -403.168778 -403.211432  33.009 -1944.981716 -1957.327328 -1968.589232 -1809.476795
96390    gdb_96391                   CC1CCOCC1C#C       2.00441    1.638160    1.170820   1.4780   83.80 -0.2445  0.0527  0.2972  1163.6646  0.182878 -387.070593 -387.061686 -387.060741 -387.103707  34.778 -2025.951712 -2039.027117 -2050.881390 -1884.105185
96391    gdb_96392                   CC1CCOCC1C#N       2.03359    1.648940    1.179200   4.5113   78.62 -0.2655  0.0348  0.3003  1136.4379  0.172548 -403.179571 -403.170988 -403.170043 -403.212594  32.735 -1945.732217 -1958.121754 -1969.383031 -1810.205960
96392    gdb_96393                   CC1COCCC1C#C       2.01622    1.625520    1.169760   1.0367   83.32 -0.2411  0.0484  0.2895  1161.2302  0.182974 -387.070957 -387.062031 -387.061087 -387.104066  34.854 -2026.180125 -2039.243608 -2051.098508 -1884.330461
96393    gdb_96394                   CC1COCCC1C#N       2.04420    1.636310    1.175770   3.1455   78.18 -0.2585  0.0303  0.2888  1134.7536  0.172626 -403.179874 -403.171272 -403.170327 -403.212900  32.804 -1945.922352 -1958.299967 -1969.561243 -1810.397978
96394    gdb_96395                   CC1COCOC1C#C       2.07427    1.693960    1.202450   1.8048   75.91 -0.2553  0.0304  0.2857  1104.7265  0.159174 -422.992677 -422.984029 -422.983085 -423.025628  33.173 -1840.725488 -1852.185685 -1862.854593 -1711.891615
96395    gdb_96396                   CC1COCOC1C#N       2.09940    1.708520    1.211780   2.8115   70.90 -0.2771  0.0111  0.2882  1077.7334  0.148743 -439.099250 -439.090912 -439.089967 -439.132094  31.219 -1758.996833 -1769.762378 -1779.837662 -1636.473191
96396    gdb_96397                   CC1NCCNC1C#N       2.04639    1.686130    1.197430   5.2758   79.19 -0.2284  0.0315  0.2599  1124.7533  0.173700 -399.337037 -399.328436 -399.327492 -399.369959  33.186 -1883.668439 -1896.046054 -1907.307958 -1747.718614
96397    gdb_96398                   CC1NCCOC1C#N       2.04992    1.732860    1.216290   4.4048   75.62 -0.2404  0.0223  0.2628  1098.0509  0.161040 -419.216409 -419.207925 -419.206981 -419.249281  32.279 -1820.244222 -1831.806703 -1842.475611 -1691.000586
96398    gdb_96399                   CC1OCCCC1C#C       1.99615    1.678920    1.188650   1.3732   83.96 -0.2430  0.0527  0.2958  1155.8956  0.182725 -387.074696 -387.065769 -387.064825 -387.107825  34.900 -2028.526381 -2041.589236 -2053.444136 -1886.689267
96399    gdb_96400                   CC1OCCCC1C#N       2.01733    1.694700    1.197040   4.3740   78.80 -0.2632  0.0349  0.2981  1128.8127  0.172406 -403.183803 -403.175208 -403.174264 -403.216822  32.848 -1948.387835 -1960.769842 -1972.031746 -1812.859068
96400    gdb_96401                   CC1OCCNC1C#N       2.06198    1.722110    1.213930   4.7812   75.47 -0.2339  0.0247  0.2585  1098.6294  0.160889 -419.216674 -419.208164 -419.207219 -419.249615  32.352 -1820.410512 -1831.956677 -1842.624958 -1691.210174
96401    gdb_96402                   CC1OCCOC1C#C       2.04781    1.748780    1.221860   0.3006   77.00 -0.2394  0.0349  0.2743  1099.7076  0.158633 -422.988820 -422.980122 -422.979178 -423.021805  33.407 -1838.305186 -1849.734007 -1860.402915 -1709.492648
96402    gdb_96403                   CC1OCCOC1C#N       2.06684    1.768240    1.232360   3.6353   71.95 -0.2590  0.0153  0.2743  1072.4913  0.148217 -439.095708 -439.087313 -439.086368 -439.128600  31.461 -1756.774196 -1767.503973 -1777.579257 -1634.280675
96403    gdb_96404                   CC1OCOCC1C#C       2.07981    1.711840    1.201670   1.8563   76.89 -0.2512  0.0501  0.3013  1106.5849  0.158966 -422.996522 -422.987899 -422.986955 -423.029492  33.086 -1843.138260 -1854.614145 -1865.283053 -1714.316310
96404    gdb_96405                   CC1OCOCC1C#N       2.10150    1.729220    1.211980   4.8241   71.84 -0.2795  0.0314  0.3109  1079.0416  0.148733 -439.104527 -439.096265 -439.095321 -439.137325  31.002 -1762.308198 -1773.121433 -1783.197345 -1639.755691
96405    gdb_96406                   CN1CCCCC1C#N       2.55298    1.393690    0.958930   4.2004   83.68 -0.2328  0.0307  0.2635  1251.2857  0.184719 -383.293625 -383.284950 -383.284006 -383.326694  33.444 -2005.031190 -2018.251549 -2030.106449 -1862.796235
96406    gdb_96407                   CN1CCNCC1C#N       2.55913    1.416810    0.969440   4.2315   80.69 -0.2292  0.0268  0.2560  1220.4778  0.173487 -399.330603 -399.322048 -399.321104 -399.363572  32.812 -1879.631046 -1892.037526 -1903.299430 -1743.710714
96407    gdb_96408                   CN1CCOCC1C#C       2.57254    1.428500    0.974160   1.0270   82.14 -0.2216  0.0413  0.2630  1222.1928  0.171178 -403.102003 -403.093262 -403.092318 -403.135031  33.823 -1897.057598 -1909.347990 -1920.609894 -1761.534480
96408    gdb_96409                   CN1CCOCC1C#N       2.58266    1.437100    0.979780   3.6637   76.82 -0.2403  0.0213  0.2616  1194.0279  0.160876 -419.208876 -419.200471 -419.199526 -419.241755  31.822 -1815.517196 -1827.129250 -1837.797531 -1686.277953
96409    gdb_96410                   NC1CCCNC1C#N       2.03085    1.647410    1.194720   3.8035   78.08 -0.2263  0.0238  0.2500  1125.3626  0.174308 -399.343312 -399.334700 -399.333756 -399.376241  33.450 -1887.606058 -1899.976770 -1911.238674 -1751.660626
96410    gdb_96411                   NC1COCOC1C#N       2.14632    1.710660    1.228190   2.9773   67.36 -0.2519  0.0096  0.2615  1046.8225  0.137969 -455.142888 -455.134705 -455.133761 -455.175543  30.781 -1637.775900 -1647.749528 -1657.232444 -1521.511032
96411    gdb_96412                   OC1CCCCC1C#C       2.00961    1.597700    1.176870   1.5473   83.01 -0.2528  0.0458  0.2986  1159.3456  0.183581 -387.081917 -387.073104 -387.072160 -387.114872  35.026 -2033.057624 -2046.192015 -2058.046915 -1891.111323
96412    gdb_96413                   OC1CCCCC1C#N       2.01901    1.616640    1.186110   3.4229   77.79 -0.2747  0.0293  0.3039  1132.9410  0.173206 -403.190308 -403.181792 -403.180848 -403.223192  33.050 -1952.469781 -1964.901361 -1976.163265 -1816.856301
96413    gdb_96414                   OC1CCCNC1C#N       2.02192    1.672150    1.200820   4.9588   74.70 -0.2382  0.0244  0.2627  1104.1359  0.161463 -419.221138 -419.212619 -419.211675 -419.254042  32.708 -1823.211712 -1834.752230 -1845.421138 -1693.988156
96414    gdb_96415                   OC1CCCOC1C#C       2.05841    1.670430    1.212690   1.9103   76.05 -0.2474  0.0268  0.2742  1101.2218  0.159446 -422.996591 -422.987990 -422.987046 -423.029424  33.570 -1843.181558 -1854.671248 -1865.340156 -1714.273639
96415    gdb_96416                   OC1CCCOC1C#N       2.02650    1.718680    1.221000   3.9291   71.29 -0.2698  0.0162  0.2861  1077.0693  0.148874 -439.100442 -439.092070 -439.091125 -439.133260  31.739 -1759.744824 -1770.489033 -1780.564318 -1637.204866
96416    gdb_96417                   OC1CCNCC1C#N       2.07749    1.637470    1.194220   4.2368   75.09 -0.2399  0.0324  0.2723  1104.7545  0.161944 -419.226982 -419.218615 -419.217671 -419.259740  32.283 -1826.878874 -1838.514774 -1849.183682 -1697.563702
96417    gdb_96418                   OC1CCOCC1C#C       2.09564    1.628310    1.191120   0.3070   76.48 -0.2543  0.0428  0.2971  1108.7434  0.159560 -422.997622 -422.989063 -422.988118 -423.030459  33.379 -1843.828520 -1855.344565 -1866.012846 -1714.923111
96418    gdb_96419                   OC1CCOCC1C#N       2.10489    1.648790    1.201870   3.5264   71.34 -0.2744  0.0254  0.2998  1082.0660  0.149202 -439.105183 -439.096933 -439.095989 -439.137933  31.388 -1762.719844 -1773.540609 -1783.616521 -1640.137216
96419    gdb_96420                   OC1COCCC1C#C       2.05238    1.649820    1.192330   0.6226   76.25 -0.2421  0.0494  0.2915  1108.0841  0.159218 -422.992947 -422.984208 -422.983264 -423.025934  33.747 -1840.894915 -1852.298009 -1862.966917 -1712.083633
96420    gdb_96421                   OC1COCCC1C#N       2.08058    1.664380    1.202400   3.9275   71.18 -0.2609  0.0312  0.2921  1080.2577  0.149037 -439.101632 -439.093263 -439.092318 -439.134449  31.623 -1760.491560 -1771.237651 -1781.312936 -1637.950975
96421    gdb_96422                   OC1COCOC1C#C       2.11230    1.718020    1.226900   1.5265   69.01 -0.2525  0.0287  0.2812  1052.4201  0.135486 -458.913400 -458.904936 -458.903992 -458.946226  32.052 -1654.645224 -1664.443150 -1673.926066 -1538.847851
96422    gdb_96423                   OC1COCOC1C#N       2.14359    1.734920    1.237990   3.7850   64.03 -0.2750  0.0094  0.2844  1024.5980  0.124956 -475.019736 -475.011551 -475.010607 -475.052501  30.140 -1572.767850 -1581.851670 -1590.741590 -1463.309572
96423    gdb_96424                   CC1CCCCC1C=O       2.05825    1.459180    1.017330   2.9055   85.34 -0.2406 -0.0199  0.2207  1273.3252  0.206583 -388.328092 -388.318750 -388.317806 -388.363128  35.427 -2187.192032 -2201.771576 -2214.812468 -2033.180616
96424    gdb_96425                   CC1CCCCN1C=O       2.12289    1.538910    0.977650   4.0717   83.96 -0.2337  0.0346  0.2683  1262.1096  0.196755 -404.399713 -404.391010 -404.390066 -404.433078  33.869 -2083.530683 -2097.622025 -2110.069921 -1934.848073
96425    gdb_96426                   CC1CCCOC1C=O       1.84416    1.802230    1.169880   2.8076   78.38 -0.2340 -0.0262  0.2078  1154.4789  0.182889 -424.245628 -424.236797 -424.235853 -424.279036  33.685 -1999.111897 -2012.234365 -2024.089265 -1857.193834
96426    gdb_96427                   CC1CCOCC1C=O       2.22953    1.477910    1.075550   2.7971   78.56 -0.2399 -0.0247  0.2152  1194.1845  0.182705 -424.246712 -424.237712 -424.236768 -424.280663  33.758 -1999.792117 -2012.808536 -2024.663436 -1858.214791
96427    gdb_96428                   CC1COCCC1C=O       2.30272    1.428160    1.045690   1.4821   78.22 -0.2472 -0.0288  0.2185  1207.1333  0.182586 -424.244322 -424.235209 -424.234265 -424.278844  33.896 -1998.292370 -2011.237881 -2023.092781 -1857.073352
96428    gdb_96429                   CC1COCCN1C=O       2.24032    1.534580    0.984980   3.0598   77.07 -0.2347  0.0278  0.2625  1211.0138  0.172718 -440.315235 -440.306748 -440.305804 -440.348487  32.346 -1894.186745 -1906.635896 -1917.897800 -1758.548164
96429    gdb_96430                   CC1COCOC1C=O       2.83792    1.336130    1.067110   1.8357   71.20 -0.2581 -0.0343  0.2238  1153.3605  0.158823 -460.172259 -460.163607 -460.162663 -460.205767  31.970 -1816.738956 -1828.196016 -1838.864924 -1687.998582
96430    gdb_96431                   CC1OCCCC1C=O       2.06252    1.562790    1.067940   2.8299   78.83 -0.2383 -0.0226  0.2157  1201.2973  0.182761 -424.250503 -424.241552 -424.240608 -424.284416  33.764 -2002.171003 -2015.218171 -2027.073071 -1860.569833
96431    gdb_96432                   CC1OCCNC1C=O       1.91351    1.820560    1.206140   3.3075   75.45 -0.2155 -0.0225  0.1930  1115.5425  0.171405 -440.285020 -440.276306 -440.275362 -440.318306  33.098 -1875.226560 -1887.533267 -1898.795171 -1739.609315
96432    gdb_96433                   CC1OCCOC1C=O       1.96975    1.824470    1.208130   2.4715   71.96 -0.2344 -0.0289  0.2054  1095.0587  0.158733 -460.164813 -460.156239 -460.155294 -460.197979  32.182 -1812.066524 -1823.572529 -1834.240810 -1683.111542
96433    gdb_96434                   CC1OCOCC1C=O       2.26214    1.549590    1.097140   2.8739   71.68 -0.2446 -0.0257  0.2188  1140.4784  0.158818 -460.174222 -460.165428 -460.164484 -460.208800  32.087 -1817.970757 -1829.338710 -1840.007618 -1689.901817
96434    gdb_96435                   CN1CCOCC1C=O       2.43774    1.403290    0.949200   2.8821   76.83 -0.2325 -0.0321  0.2005  1238.3356  0.171079 -440.280108 -440.271343 -440.270399 -440.313695  32.730 -1872.144236 -1884.418940 -1895.680844 -1736.715871
96435    gdb_96436                   OC1CCCCC1C=O       2.58477    1.231810    0.986710   3.7617   78.47 -0.2367 -0.0176  0.2191  1261.8983  0.183298 -424.255230 -424.246202 -424.245258 -424.289383  34.145 -2005.137239 -2018.136087 -2029.990987 -1863.686670
96436    gdb_96437                   OC1CCCOC1C=O       2.74642    1.384570    1.096510   3.8613   71.80 -0.2512 -0.0228  0.2284  1140.7051  0.159275 -460.173849 -460.165348 -460.164404 -460.207026  32.155 -1817.736696 -1829.288509 -1839.957417 -1688.788616
96437    gdb_96438                   OC1CCOCC1C=O       1.90288    1.769600    1.117090   4.2552   71.26 -0.2424 -0.0209  0.2216  1126.7101  0.159121 -460.172175 -460.163472 -460.162527 -460.205791  32.471 -1816.686246 -1828.111302 -1838.779583 -1688.013643
96438    gdb_96439                   OC1COCCC1C=O       2.80090    1.233800    1.011960   2.7144   71.66 -0.2399 -0.0231  0.2169  1199.5174  0.159857 -460.174203 -460.165664 -460.164720 -460.207887  32.040 -1817.958834 -1829.486802 -1840.155710 -1689.328902
96439    gdb_96440                   OC1COCOC1C=O       2.97252    1.329770    1.087470   3.0588   64.18 -0.2553 -0.0327  0.2226  1108.6906  0.135543 -496.098434 -496.090140 -496.089196 -496.131620  30.543 -1634.079872 -1643.983846 -1653.466762 -1518.252378
96440    gdb_96441                  CC1CCCCC2CC12       1.97115    1.746130    1.185700   0.1679   91.39 -0.2533  0.0784  0.3316  1196.4029  0.232338 -352.363267 -352.354660 -352.353716 -352.395700  35.630 -2345.597894 -2362.416390 -2376.643274 -2176.838134
96441    gdb_96442                  CC1CCCCC2OC12       2.33950    1.553520    1.079780   1.6635   85.01 -0.2552  0.0794  0.3346  1215.7601  0.207950 -388.296851 -388.288251 -388.287307 -388.329845  34.123 -2167.588023 -2182.633179 -2195.674071 -2012.295234
96442    gdb_96443                  CC1CCCOC2CC12       2.06666    1.837700    1.260630   1.2584   84.72 -0.2327  0.0806  0.3133  1119.6002  0.208222 -388.284069 -388.275788 -388.274844 -388.316247  34.029 -2159.567203 -2174.812535 -2187.853427 -2003.762366
96443    gdb_96444                  CC1CCOCC2CC12       2.02579    1.807370    1.212180   1.3158   84.40 -0.2399  0.0759  0.3157  1139.1459  0.208424 -388.280776 -388.272431 -388.271487 -388.313076  34.020 -2157.500816 -2172.705987 -2185.746879 -2001.772535
96444    gdb_96445                  CC1CCOCC2CN12       2.12224    1.826970    1.249500   1.5964   81.72 -0.2190  0.0779  0.2969  1100.0889  0.196447 -404.315828 -404.307672 -404.306728 -404.347877  33.212 -2030.892090 -2045.326680 -2057.774576 -1881.383679
96445    gdb_96446                  CC1CCOCC2NC12       2.42284    1.573130    1.094720   2.2772   82.32 -0.2420  0.0686  0.3106  1179.4934  0.196588 -404.328772 -404.320357 -404.319413 -404.361536  33.285 -2039.014567 -2053.286632 -2065.734528 -1889.954824
96446    gdb_96447                  CC1CCOCC2OC12       2.46061    1.584930    1.100880   2.4712   78.57 -0.2504  0.0791  0.3296  1159.0056  0.183679 -424.212369 -424.203972 -424.203028 -424.245279  32.590 -1978.241575 -1991.636382 -2003.491282 -1836.011013
96447    gdb_96448                  CC1COCCC2CC12       2.05557    1.807550    1.225700   1.1941   84.76 -0.2345  0.0794  0.3140  1132.8687  0.208241 -388.282858 -388.274459 -388.273515 -388.315235  34.070 -2158.807290 -2173.978575 -2187.019467 -2003.127327
96448    gdb_96449                  CC1COCCC2CN12       2.14317    1.837290    1.264980   0.8236   82.04 -0.2158  0.0890  0.3048  1093.2668  0.196156 -404.318747 -404.310484 -404.309540 -404.350972  33.314 -2032.723789 -2047.091235 -2059.539131 -1883.325819
96449    gdb_96450                  CC1COCCC2OC12       2.40160    1.630270    1.116890   1.0826   78.29 -0.2457  0.0845  0.3302  1149.4663  0.183966 -424.216018 -424.207661 -424.206716 -424.248789  32.593 -1980.531356 -1993.951263 -2005.805536 -1838.213569
96450    gdb_96451                  CC1COCCN2CC12       2.11207    1.845840    1.259840   0.9035   81.84 -0.2203  0.0840  0.3044  1095.8280  0.196224 -404.317674 -404.309389 -404.308445 -404.349958  33.215 -2032.050472 -2046.404113 -2058.852009 -1882.689525
96451    gdb_96452                  CC1COCOC2CC12       2.15503    1.898210    1.299140   1.9267   77.57 -0.2404  0.0804  0.3207  1059.9343  0.184456 -424.210354 -424.202340 -424.201396 -424.242428  32.283 -1976.977145 -1990.612288 -2002.467188 -1834.221985
96452    gdb_96453                  CC1OCCCC2CC12       2.04470    1.817970    1.229300   1.1515   84.51 -0.2388  0.0806  0.3194  1133.3874  0.208302 -388.282393 -388.274055 -388.273110 -388.314637  34.178 -2158.515498 -2173.725061 -2186.765326 -2002.752077
96453    gdb_96454                  CC1OCCCC2NC12       2.38415    1.634940    1.116760   2.1776   82.56 -0.2417  0.0687  0.3105  1167.8052  0.196420 -404.333102 -404.324678 -404.323734 -404.365860  33.405 -2041.731681 -2055.998098 -2068.445994 -1892.668173
96454    gdb_96455                  CC1OCCCC2OC12       2.42166    1.647980    1.124330   2.3725   78.79 -0.2484  0.0803  0.3287  1146.5594  0.183521 -424.216778 -424.208377 -424.207433 -424.249693  32.701 -1981.008262 -1994.400560 -2006.255460 -1838.780838
96455    gdb_96456                  CC1OCCCN2CC12       2.10128    1.857520    1.263630   1.6508   81.67 -0.2223  0.0813  0.3036  1096.2025  0.196298 -404.316597 -404.308386 -404.307442 -404.348703  33.322 -2031.374645 -2045.774721 -2058.222617 -1881.902001
96456    gdb_96457                  CC1OCCOC2CC12       2.15058    1.904130    1.303600   0.3501   77.82 -0.2314  0.0829  0.3144  1059.9740  0.184175 -424.202216 -424.194191 -424.193246 -424.234251  32.583 -1971.870476 -1985.498717 -1997.352989 -1829.090844
96457    gdb_96458                  CC1OCOCC2CC12       2.46178    1.655810    1.153340   1.9421   78.56 -0.2542  0.0798  0.3340  1124.9472  0.184317 -424.218329 -424.210182 -424.209237 -424.250743  32.355 -1981.981529 -1995.533213 -2007.387486 -1839.439722
96458    gdb_96459                  CC1OCOCC2NC12       2.50133    1.672500    1.146220   3.2543   75.56 -0.2466  0.0659  0.3125  1109.6894  0.172729 -440.255785 -440.247694 -440.246749 -440.288304  31.565 -1856.881335 -1869.578979 -1880.840256 -1720.782790
96459    gdb_96460                  CC1OCOCC2OC12       2.53800    1.686300    1.152720   3.1357   71.85 -0.2633  0.0802  0.3435  1089.4337  0.159814 -460.138837 -460.130768 -460.129824 -460.171481  30.861 -1795.766351 -1807.589248 -1818.258156 -1666.483809
96460    gdb_96461                  OC1CCCCC2CC12       2.07208    1.762820    1.224370   1.7268   84.51 -0.2567  0.0644  0.3211  1134.8490  0.208386 -388.292173 -388.283630 -388.282686 -388.324711  34.618 -2164.652536 -2179.733460 -2192.774352 -2009.073602
96461    gdb_96462                  OC1CCCCC2NC12       2.16072    1.793550    1.260710   2.7106   81.01 -0.2445  0.0661  0.3106  1094.2546  0.197897 -404.341952 -404.333968 -404.333024 -404.373903  32.920 -2047.285136 -2061.827657 -2074.275553 -1897.715228
96462    gdb_96463                  OC1CCCCC2OC12       2.14564    1.801560    1.266800   3.0091   77.32 -0.2520  0.0612  0.3131  1078.7664  0.184395 -424.215354 -424.207161 -424.206217 -424.247547  32.867 -1980.114690 -1993.637509 -2005.492409 -1837.434203
96463    gdb_96464                  OC1CCCCN2CC12       2.16262    1.807550    1.272360   2.1574   81.91 -0.2147  0.0615  0.2761  1091.4536  0.196767 -404.328915 -404.320659 -404.319715 -404.361057  33.512 -2039.104301 -2053.476139 -2065.924035 -1889.654247
96464    gdb_96465                  OC1CCCOC2CC12       2.25588    1.831330    1.327660   2.2898   77.62 -0.2419  0.0762  0.3182  1048.8111  0.185187 -424.214879 -424.207092 -424.206148 -424.246604  32.232 -1979.816623 -1993.594210 -2005.449111 -1836.842462
96465    gdb_96466                  OC1CCOCC2CC12       2.17702    1.823610    1.274920   1.7881   77.89 -0.2376  0.0619  0.2995  1068.9209  0.184928 -424.210976 -424.202893 -424.201949 -424.243030  32.730 -1977.367455 -1990.959300 -2002.814200 -1834.599745
96466    gdb_96467                  OC1CCOCC2NC12       2.17912    1.854230    1.282950   2.1067   74.48 -0.2410  0.0595  0.3005  1046.3039  0.173393 -440.247992 -440.240024 -440.239079 -440.280017  31.933 -1851.991157 -1864.765985 -1876.027262 -1715.582623
96467    gdb_96468                  OC1CCOCC2OC12       2.20576    1.867190    1.298110   2.7225   70.40 -0.2448  0.0564  0.3012  1022.6814  0.160552 -460.130050 -460.122148 -460.121204 -460.162059  31.233 -1790.252429 -1802.180120 -1812.849028 -1660.571419
96468    gdb_96469                  OC1COCCC2CC12       2.22557    1.812430    1.289770   2.0312   77.71 -0.2482  0.0791  0.3273  1060.9407  0.185264 -424.213856 -424.205990 -424.205046 -424.245715  32.274 -1979.174681 -1992.902696 -2004.757596 -1836.284607
96469    gdb_96470                  OC1COCCC2NC12       2.25500    1.834330    1.287050   3.8703   74.43 -0.2365  0.0613  0.2978  1040.6264  0.173539 -440.255647 -440.247844 -440.246900 -440.287603  31.428 -1856.794738 -1869.673106 -1880.935010 -1720.342906
96470    gdb_96471                  OC1COCCC2OC12       2.22833    1.865170    1.302650   3.2999   70.37 -0.2525  0.0713  0.3238  1018.8235  0.160791 -460.133975 -460.126204 -460.125260 -460.165997  30.867 -1792.715402 -1804.725297 -1815.394205 -1663.042550
96471    gdb_96472                  OC1COCCN2CC12       2.29018    1.851080    1.324840   0.9324   74.82 -0.2224  0.0815  0.3039  1025.0814  0.173254 -440.248704 -440.240966 -440.240021 -440.280441  31.410 -1852.437943 -1865.357099 -1876.618375 -1715.848687
96472    gdb_96473                  OC1COCOC2CC12       2.29922    1.915960    1.350600   2.5617   70.57 -0.2498  0.0791  0.3289   996.7140  0.161175 -460.140737 -460.133118 -460.132174 -460.172441  30.758 -1796.958618 -1809.063894 -1819.732802 -1667.086218
96473    gdb_96474                   CC1=CCCCCC1O       2.27957    1.433990    0.981910   1.1133   87.64 -0.2256  0.0247  0.2504  1288.2945  0.206766 -388.308725 -388.299434 -388.298490 -388.342302  36.474 -2175.039065 -2189.650612 -2202.691504 -2020.112113
96474    gdb_96475                   CC1=CCCOCC1O       2.23481    1.535360    1.102100   1.9796   80.96 -0.2349  0.0143  0.2492  1189.0385  0.183287 -424.228210 -424.219173 -424.218229 -424.262109  34.516 -1988.181945 -2001.175147 -2013.030047 -1846.571989
96475    gdb_96476                   CC1=CCOCCC1O       2.40317    1.447050    0.985940   1.9251   80.64 -0.2339  0.0108  0.2448  1237.3952  0.182902 -424.223742 -424.214767 -424.213823 -424.257119  34.788 -1985.378235 -1998.410342 -2010.265242 -1843.440719
96476    gdb_96477                   CC1CCCCC=C1C       2.21717    1.417210    0.979090   0.2591   94.80 -0.2206  0.0303  0.2509  1340.2673  0.230586 -352.381454 -352.372037 -352.371092 -352.414968  37.539 -2357.010400 -2373.320614 -2387.546871 -2188.928977
96477    gdb_96478                   CC1CCOCC=C1C       2.33713    1.429550    0.979530   1.5492   87.70 -0.2292  0.0158  0.2450  1290.9474  0.206519 -388.297138 -388.287949 -388.287004 -388.330707  35.949 -2167.768119 -2182.443672 -2195.483936 -2012.836146
96478    gdb_96479                   CC1COCCC=C1C       2.18269    1.498770    1.103130   1.0753   88.09 -0.2256  0.0250  0.2505  1234.1073  0.206582 -388.303153 -388.293835 -388.292891 -388.336807  35.956 -2171.542585 -2186.137190 -2199.178082 -2016.663951
96479    gdb_96480                   CC1OCCCC=C1C       2.26628    1.510750    1.002270   1.0039   88.28 -0.2266  0.0179  0.2445  1277.3785  0.206317 -388.302179 -388.292956 -388.292012 -388.335734  36.123 -2170.931391 -2185.585609 -2198.626501 -2015.990634
96480    gdb_96481                   CC1OCOCC=C1C       2.38359    1.506290    0.991380   2.1284   82.24 -0.2364  0.0211  0.2575  1240.4380  0.182472 -424.225824 -424.216770 -424.215826 -424.259684  34.360 -1986.684709 -1999.667243 -2011.522143 -1845.050280
96481    gdb_96482                   CC1CC=CCCCO1       2.42689    1.426200    1.020860   0.8485   88.10 -0.2320  0.0204  0.2524  1262.3185  0.207044 -388.299889 -388.290932 -388.289988 -388.333048  35.360 -2169.494396 -2184.315531 -2197.356423 -2014.305145
96482    gdb_96483                   CC1CC=CCOCO1       2.52355    1.466520    1.045050   2.1213   80.54 -0.2463  0.0033  0.2496  1200.0436  0.183578 -424.221905 -424.213278 -424.212334 -424.254805  33.580 -1984.225501 -1997.475981 -2009.330881 -1841.988664
96483    gdb_96484                   CC1CCCCC=CC1       2.34645    1.330320    0.967260   0.2728   94.33 -0.2336  0.0251  0.2586  1345.9860  0.231463 -352.374742 -352.365629 -352.364685 -352.407929  36.676 -2352.798560 -2369.299536 -2383.526421 -2184.511941
96484    gdb_96485                   CC1CCCCN=CO1       2.52243    1.433800    1.048270   2.3613   83.29 -0.2491  0.0109  0.2600  1224.3612  0.195659 -404.360225 -404.351426 -404.350482 -404.393292  34.262 -2058.751607 -2072.782709 -2085.230605 -1909.882000
96485    gdb_96486                   CC1CCCOC=NC1       2.47813    1.438200    1.030280   2.2272   83.16 -0.2482  0.0095  0.2577  1231.8361  0.195881 -404.355849 -404.347071 -404.346127 -404.388931  34.090 -2056.005628 -2070.049907 -2082.497803 -1907.145433
96486    gdb_96487                   CC1CCOCC=CC1       2.44254    1.361750    0.989810   1.5336   87.06 -0.2413  0.0087  0.2500  1282.2848  0.207463 -388.289534 -388.280644 -388.279700 -388.322595  35.171 -2162.996540 -2177.859718 -2190.900610 -2007.745793
96487    gdb_96488                   CC1CN=COCCO1       2.63597    1.422920    1.006750   1.4337   76.97 -0.2374  0.0209  0.2582  1203.5618  0.171847 -440.276646 -440.267963 -440.267019 -440.310270  32.736 -1869.971800 -1882.297959 -1893.559863 -1734.566653
96488    gdb_96489                   CC1COCCC=CC1       2.44097    1.394700    1.005300   1.0197   87.89 -0.2348  0.0231  0.2579  1275.0295  0.207256 -388.294338 -388.285449 -388.284505 -388.327387  35.173 -2166.011093 -2180.874899 -2193.915791 -2010.752817
96489    gdb_96490                   CC1COCCN=CO1       2.63530    1.499060    1.090300   2.3024   76.98 -0.2528  0.0081  0.2609  1156.2425  0.171567 -440.278867 -440.270328 -440.269384 -440.311739  32.697 -1871.365497 -1883.782018 -1895.043922 -1735.488464
96490    gdb_96491                   CC1COCOC=NC1       2.56763    1.508300    1.069210   1.8451   76.37 -0.2512  0.0057  0.2569  1164.6352  0.172135 -440.282306 -440.273832 -440.272888 -440.315148  32.402 -1873.523501 -1885.980810 -1897.242714 -1737.627642
96491    gdb_96492                   CC1OCCCN=CO1       2.58316    1.538450    1.101540   1.6656   76.67 -0.2537  0.0037  0.2574  1147.5900  0.171787 -440.289908 -440.281426 -440.280482 -440.322733  32.619 -1878.293824 -1890.746113 -1902.008017 -1742.387298
96492    gdb_96493                   OC1CCCCC=CC1       2.35999    1.351330    0.974560   1.1456   87.01 -0.2368  0.0193  0.2561  1286.5783  0.208020 -388.300862 -388.292015 -388.291071 -388.333816  35.441 -2170.104962 -2184.995123 -2198.036015 -2014.787072
96493    gdb_96494                   OC1CCCOC=NC1       2.49017    1.466640    1.038860   1.5352   75.88 -0.2500  0.0038  0.2538  1173.2231  0.172382 -440.281200 -440.272696 -440.271752 -440.314040  32.858 -1872.829476 -1885.267959 -1896.529863 -1736.932362
96494    gdb_96495                   OC1CCOCC=CC1       2.45568    1.384030    0.996930   2.2171   79.82 -0.2455  0.0030  0.2485  1223.6760  0.184002 -424.215006 -424.206386 -424.205442 -424.247829  33.931 -1979.896317 -1993.151189 -2005.006089 -1837.611161
96495    gdb_96496                   OC1COCCC=CC1       2.45023    1.417740    1.012050   0.8784   80.45 -0.2399  0.0197  0.2596  1217.4051  0.183896 -424.219152 -424.210564 -424.209620 -424.251917  33.884 -1982.497969 -1995.772922 -2007.627822 -1840.176418
96496    gdb_96497                   OC1COCOC=NC1       2.57800    1.538990    1.078300   0.5763   69.04 -0.2540 -0.0001  0.2539  1107.3809  0.148563 -476.206052 -476.197805 -476.196861 -476.238713  31.232 -1689.340197 -1700.162217 -1710.238129 -1566.445697
96497    gdb_96498                   CC1CCCCCC1=O       2.20740    1.483880    1.075640   2.7254   85.12 -0.2334 -0.0108  0.2226  1241.3994  0.207497 -388.333319 -388.324085 -388.323140 -388.367271  35.293 -2190.472022 -2205.119337 -2218.159601 -2035.780386
96498    gdb_96499                   CC1CCCCNC1=O       2.11697    1.542650    1.152330   3.7238   82.09 -0.2316  0.0337  0.2653  1183.1709  0.197045 -404.401863 -404.392942 -404.391998 -404.435294  34.545 -2084.879827 -2098.834372 -2111.282268 -1936.238633
96499    gdb_96500                   CC1CCCCOC1=N       2.28691    1.536490    1.033400   3.2191   83.64 -0.2499  0.0349  0.2848  1227.8832  0.196345 -404.377346 -404.368563 -404.367619 -404.410667  34.272 -2069.495189 -2083.536330 -2095.984226 -1920.784969
96500    gdb_96501                   CC1CCCCOC1=O       2.20172    1.592840    1.204210   2.7719   78.08 -0.2632 -0.0023  0.2609  1144.1633  0.183773 -424.270065 -424.261277 -424.260333 -424.303521  33.553 -2014.446335 -2027.595786 -2039.450686 -1872.558392
96501    gdb_96502                   CC1CCCOCC1=O       2.27578    1.516130    1.060630   3.0608   78.64 -0.2321 -0.0247  0.2074  1201.5732  0.183203 -424.244519 -424.235385 -424.234441 -424.278842  33.891 -1998.415990 -2011.348323 -2023.203223 -1857.072097
96502    gdb_96503                   CC1CCOCCC1=O       2.33064    1.518930    1.026190   1.9782   78.59 -0.2366 -0.0111  0.2254  1207.7933  0.183284 -424.252324 -424.243416 -424.242472 -424.285930  33.766 -2003.313697 -2016.387847 -2028.242747 -1861.519881
96503    gdb_96504                   CC1CCOCOC1=N       2.41105    1.559970    1.047550   2.7105   76.48 -0.2601  0.0266  0.2867  1172.2227  0.172627 -440.301583 -440.293120 -440.292175 -440.334737  32.496 -1885.619992 -1898.084203 -1909.345480 -1749.919916
96504    gdb_96505                   CC1CCOCOC1=O       2.44019    1.561430    1.051270   4.1649   71.49 -0.2640  0.0094  0.2734  1151.9392  0.160302 -460.202819 -460.194465 -460.193521 -460.235817  31.658 -1835.915631 -1847.559688 -1858.228597 -1706.855228
96505    gdb_96506                   CC1COCCCC1=O       2.28751    1.546740    1.100780   3.1114   78.72 -0.2386 -0.0140  0.2246  1180.7242  0.183396 -424.252016 -424.243069 -424.242125 -424.285596  33.777 -2003.120425 -2016.170102 -2028.025002 -1861.310293
96506    gdb_96507                   CC1COCCNC1=O       2.22524    1.590260    1.175030   2.8783   75.50 -0.2355  0.0269  0.2625  1122.7828  0.172882 -440.320922 -440.312219 -440.311275 -440.354238  32.965 -1897.755388 -1910.068998 -1921.330902 -1762.156969
96507    gdb_96508                   CC1COCCOC1=N       2.35304    1.591660    1.048190   2.1300   76.79 -0.2552  0.0270  0.2822  1170.9778  0.172269 -440.294140 -440.285588 -440.284644 -440.327347  32.745 -1880.949442 -1893.357805 -1904.619709 -1745.282624
96508    gdb_96509                   CC1COCCOC1=O       2.26949    1.658720    1.207400   2.7632   71.59 -0.2566 -0.0074  0.2493  1095.3802  0.159646 -460.185635 -460.177039 -460.176095 -460.219287  32.001 -1825.132517 -1836.624717 -1847.293625 -1696.482504
96509    gdb_96510                   CC1COCOCC1=O       2.36221    1.577130    1.090480   3.3037   71.63 -0.2440 -0.0306  0.2134  1139.4166  0.159488 -460.169310 -460.160531 -460.159586 -460.203096  32.153 -1814.888432 -1826.265798 -1836.934079 -1686.322506
96510    gdb_96511                   CC1NCCCOC1=O       2.34942    1.602820    1.054120   4.6741   75.65 -0.2305  0.0166  0.2471  1170.5113  0.172619 -440.316445 -440.307934 -440.306990 -440.349392  32.820 -1894.946031 -1907.380121 -1918.642025 -1759.116060
96511    gdb_96512                   CC1NCCNCC1=O       2.11638    1.592630    1.201120   3.1148   79.16 -0.2111 -0.0120  0.1991  1139.2180  0.184817 -420.410433 -420.401583 -420.400639 -420.444140  34.155 -1941.653408 -1954.763326 -1966.618226 -1799.562780
96512    gdb_96513                   CC1NCCOCC1=O       2.11282    1.630490    1.242530   2.2548   75.41 -0.2189 -0.0191  0.1998  1105.0912  0.171997 -440.289840 -440.281106 -440.280161 -440.323346  33.298 -1878.251154 -1890.545310 -1901.806587 -1742.771961
96513    gdb_96514                   CC1OCCCCC1=O       2.20013    1.648220    1.098720   1.9583   78.45 -0.2339 -0.0197  0.2142  1168.2134  0.183105 -424.256275 -424.247397 -424.246453 -424.289872  33.907 -2005.792985 -2018.885961 -2030.740861 -1863.993522
96514    gdb_96515                   CC1OCCCNC1=O       2.19567    1.625340    1.165160   4.1397   75.50 -0.2308  0.0234  0.2543  1128.3845  0.172784 -440.318867 -440.310193 -440.309249 -440.352129  33.143 -1896.465857 -1908.797664 -1920.059568 -1760.833552
96515    gdb_96516                   CC1OCCCOC1=N       2.34546    1.638650    1.060610   3.6025   77.45 -0.2563  0.0209  0.2772  1165.3858  0.172098 -440.295350 -440.286837 -440.285892 -440.328383  32.822 -1881.708728 -1894.141564 -1905.402841 -1745.932723
96516    gdb_96517                   CC1OCCCOC1=O       2.36398    1.641430    1.067220   4.4877   72.34 -0.2507  0.0044  0.2551  1144.2315  0.159769 -460.196183 -460.187760 -460.186816 -460.229157  31.999 -1831.751482 -1843.352241 -1854.021149 -1702.676018
96517    gdb_96518                   CC1OCCNCC1=O       2.20654    1.682130    1.103360   2.5294   75.27 -0.2234 -0.0185  0.2049  1143.0418  0.171789 -440.289937 -440.281146 -440.280202 -440.323903  33.306 -1878.312022 -1890.570410 -1901.832314 -1743.121483
96518    gdb_96519                   CC1OCCOCC1=O       2.23697    1.644590    1.196040   2.5728   71.54 -0.2351 -0.0229  0.2122  1094.1738  0.159234 -460.167794 -460.159195 -460.158251 -460.201531  32.286 -1813.937129 -1825.427446 -1836.096354 -1685.340454
96519    gdb_96520                   CC1OCOCCC1=O       2.40899    1.619170    1.056320   1.9706   72.15 -0.2398 -0.0215  0.2183  1143.4719  0.159251 -460.180528 -460.171928 -460.170984 -460.213889  32.226 -1821.927828 -1833.417518 -1844.086426 -1693.095211
96520    gdb_96521                   CN1CCCCCC1=O       2.31081    1.542400    1.027990   3.7220   82.86 -0.2295  0.0363  0.2658  1224.7855  0.196667 -404.399821 -404.390852 -404.389908 -404.433500  34.097 -2083.598454 -2097.522879 -2109.970775 -1935.112882
96521    gdb_96522                   CN1CCCCNC1=O       2.49462    1.521720    1.059960   3.7078   79.77 -0.2247  0.0608  0.2855  1187.2151  0.185491 -420.453010 -420.444011 -420.443067 -420.486859  33.676 -1968.370859 -1981.387278 -1993.242178 -1826.369337
96522    gdb_96523                   CN1CCCCOC1=O       2.45830    1.598600    1.059690   4.5045   76.02 -0.2373  0.0406  0.2779  1162.2325  0.172624 -440.331205 -440.322400 -440.321455 -440.365143  32.546 -1904.208063 -1916.457667 -1927.718943 -1768.999954
96523    gdb_96524                   CN1CCCOCC1=O       2.42414    1.562820    1.034580   4.3364   76.36 -0.2310  0.0214  0.2524  1178.5480  0.172493 -440.312839 -440.304078 -440.303133 -440.346472  32.598 -1892.683233 -1904.960447 -1916.221723 -1757.283734
96524    gdb_96525                   CN1CCOCCC1=O       2.45968    1.531720    1.030190   2.8535   76.20 -0.2334  0.0287  0.2620  1177.5304  0.172446 -440.316917 -440.308144 -440.307199 -440.350549  32.649 -1895.242215 -1907.511898 -1918.773175 -1759.842088
96525    gdb_96526                   CN1CCOCOC1=O       2.59999    1.607090    1.071810   4.1955   68.88 -0.2455  0.0328  0.2783  1109.8859  0.149043 -476.255172 -476.246752 -476.245808 -476.288615  30.738 -1720.163439 -1730.876900 -1740.952812 -1597.759651
96526    gdb_96527                   NC1CCCCOC1=O       2.44896    1.573920    1.158680   2.0053   74.07 -0.2418 -0.0037  0.2381  1118.9192  0.172915 -440.314605 -440.305868 -440.304924 -440.348070  33.111 -1893.791414 -1906.083688 -1917.345592 -1758.286493
96527    gdb_96528                   NC1CCOCOC1=O       2.41823    1.610660    1.121560   2.3729   67.95 -0.2487  0.0063  0.2549  1095.5034  0.149167 -476.240068 -476.231438 -476.230493 -476.273695  31.551 -1710.685543 -1721.267227 -1731.342512 -1588.397216
96528    gdb_96529                   NC1COCCOC1=O       2.24489    1.688790    1.255430   2.3386   68.06 -0.2425 -0.0120  0.2305  1054.9130  0.149089 -476.228080 -476.219694 -476.218750 -476.261376  31.407 -1703.162965 -1713.897761 -1723.973673 -1580.666933
96529    gdb_96530                   OC1CCCCCC1=O       2.31519    1.466120    0.988520   3.2699   78.26 -0.2593 -0.0245  0.2347  1231.6294  0.183912 -424.266935 -424.258328 -424.257384 -424.300514  33.541 -2012.482231 -2025.745262 -2037.600162 -1870.671472
96530    gdb_96531                   OC1CCCCNC1=O       2.38725    1.513950    1.018200   4.5306   75.31 -0.2510  0.0218  0.2727  1186.9816  0.173547 -440.337487 -440.329133 -440.328189 -440.370302  32.797 -1908.150075 -1920.682685 -1931.944589 -1772.237273
96531    gdb_96532                   OC1CCCCOC1=N       2.35181    1.578230    1.022150   3.6603   76.25 -0.2551  0.0143  0.2695  1178.2321  0.172790 -440.299635 -440.291164 -440.290220 -440.332782  32.784 -1884.397604 -1896.856796 -1908.118700 -1748.693135
96532    gdb_96533                   OC1CCCCOC1=O       2.42155    1.630710    1.175890   2.8173   70.65 -0.2673 -0.0169  0.2504  1085.7921  0.160446 -460.197818 -460.189525 -460.188580 -460.230714  31.932 -1832.777459 -1844.459794 -1855.128075 -1703.653050
96533    gdb_96534                   OC1CCCNCC1=O       2.35020    1.495050    1.007290   2.6429   74.87 -0.2245 -0.0269  0.1976  1195.1108  0.172464 -440.304751 -440.296234 -440.295290 -440.337954  33.172 -1887.607940 -1900.038266 -1911.300170 -1751.938612
96534    gdb_96535                   OC1CCCOCC1=O       2.39160    1.527540    1.029130   2.6781   71.65 -0.2539 -0.0316  0.2222  1161.5369  0.159897 -460.183993 -460.175669 -460.174725 -460.217027  32.027 -1824.102147 -1835.765029 -1846.433937 -1695.064334
96535    gdb_96536                   OC1CCOCCC1=O       2.43408    1.490940    1.010050   2.3375   71.69 -0.2601 -0.0302  0.2299  1170.4480  0.159864 -460.184389 -460.176062 -460.175118 -460.217626  31.982 -1824.350641 -1836.011640 -1846.680548 -1695.440212
96536    gdb_96537                   OC1CCOCOC1=N       2.46731    1.618440    1.114930   3.0152   69.26 -0.2545  0.0112  0.2656  1090.7066  0.148929 -476.222588 -476.214288 -476.213344 -476.255801  31.235 -1699.716686 -1710.505448 -1720.581360 -1577.168570
96537    gdb_96538                   OC1CCOCOC1=O       2.47842    1.621870    1.114130   3.3803   64.44 -0.2654 -0.0023  0.2631  1074.3303  0.136686 -496.122429 -496.114201 -496.113256 -496.155738  30.342 -1649.136950 -1659.082340 -1668.564629 -1533.386640
96538    gdb_96539                   OC1COCCCC1=O       1.93141    1.733100    1.377360   2.6068   71.40 -0.2378 -0.0205  0.2174  1054.7179  0.160059 -460.174662 -460.166163 -460.165219 -460.207652  32.413 -1818.246861 -1829.799929 -1840.468837 -1689.181437
96539    gdb_96540                   OC1COCCNC1=O       2.28840    1.611150    1.238570   2.0478   68.59 -0.2394  0.0133  0.2526  1060.0825  0.149248 -476.242985 -476.234561 -476.233617 -476.276147  31.753 -1712.515987 -1723.226938 -1733.302850 -1589.935869
96540    gdb_96541                   OC1COCCOC1=N       2.06541    1.764600    1.420270   2.3821   69.00 -0.2565 -0.0017  0.2549  1011.9994  0.148365 -476.209398 -476.200910 -476.199966 -476.242547  31.705 -1691.439842 -1702.110632 -1712.186544 -1568.851566
96541    gdb_96542                   OC1COCCOC1=O       2.50583    1.633270    1.176200   4.2258   64.52 -0.2617  0.0004  0.2620  1050.0137  0.136889 -496.118181 -496.110324 -496.109380 -496.150700  29.972 -1646.471292 -1656.649488 -1666.132404 -1530.225250
96542    gdb_96543                   OC1COCOCC1=O       2.00624    1.769460    1.362040   3.0192   64.54 -0.2431 -0.0386  0.2045  1013.9334  0.136066 -496.091273 -496.082886 -496.081942 -496.124565  30.855 -1629.586280 -1639.431896 -1648.914812 -1513.825302
96543    gdb_96544                    CC1CCCCCC1C       2.11778    1.373110    0.979310   0.1387   95.07 -0.2905  0.0792  0.3697  1378.2309  0.254787 -353.582546 -353.572923 -353.571979 -353.616205  38.761 -2482.854820 -2500.812873 -2516.225749 -2301.493424
96544    gdb_96545                    CC1CCCCCC1O       2.19386    1.386190    0.994800   1.4358   88.25 -0.2560  0.0739  0.3299  1321.3512  0.231075 -389.510918 -389.501429 -389.500485 -389.544573  37.648 -2301.574373 -2317.838778 -2332.065662 -2133.325405
96545    gdb_96546                    CC1CCCCOC1C       2.17541    1.468880    1.028090   1.1575   88.73 -0.2402  0.0787  0.3189  1300.1714  0.230519 -389.507545 -389.498099 -389.497155 -389.541274  37.338 -2299.457785 -2315.749173 -2329.976058 -2131.255252
96546    gdb_96547                    CC1CCCOCC1C       2.19361    1.420510    1.011960   1.0988   88.38 -0.2414  0.0795  0.3210  1310.3997  0.230788 -389.502500 -389.493102 -389.492158 -389.536104  37.178 -2296.292002 -2312.613511 -2326.840395 -2128.011031
96547    gdb_96548                    CC1CCCOCC1O       2.17554    1.493100    1.156400   1.2111   81.71 -0.2395  0.0678  0.3073  1200.4831  0.206923 -425.431212 -425.421926 -425.420982 -425.464672  36.148 -2115.224907 -2129.838965 -2142.879857 -1959.968513
96548    gdb_96549                    CC1CCOCCC1C       2.20868    1.390490    0.998520   1.2599   88.38 -0.2428  0.0791  0.3219  1318.3874  0.230704 -389.501069 -389.491681 -389.490737 -389.534642  37.239 -2295.394037 -2311.721821 -2325.948705 -2127.093613
96549    gdb_96550                    CC1CCOCCC1O       2.27741    1.409340    1.025480   1.4966   81.63 -0.2427  0.0740  0.3166  1257.4247  0.206837 -425.429165 -425.419837 -425.418893 -425.463009  36.187 -2113.940397 -2128.528098 -2141.568990 -1958.924966
96550    gdb_96551                    CC1CCOCOC1C       2.26928    1.490680    1.052840   1.8710   81.59 -0.2515  0.0795  0.3310  1239.5879  0.206940 -425.433293 -425.424185 -425.423241 -425.466835  35.535 -2116.530754 -2131.256507 -2144.297399 -1961.325815
96551    gdb_96552                    CC1COCCCC1O       2.25434    1.436730    1.014570   2.1730   81.54 -0.2406  0.0711  0.3117  1260.4612  0.206839 -425.429077 -425.419744 -425.418800 -425.462908  36.213 -2113.885176 -2128.469740 -2141.510632 -1958.861587
96552    gdb_96553                    CC1COCCOC1C       2.24677    1.520900    1.067070   0.1441   81.98 -0.2373  0.0820  0.3193  1232.2020  0.206660 -425.426108 -425.416914 -425.415969 -425.459765  35.689 -2112.022102 -2126.693889 -2139.734154 -1956.889327
96553    gdb_96554                    CC1COCOCC1C       2.25440    1.474580    1.032620   1.8593   81.07 -0.2515  0.0754  0.3268  1249.3420  0.207165 -425.427820 -425.418737 -425.417793 -425.461261  35.426 -2113.096397 -2127.837838 -2140.878730 -1957.828080
96554    gdb_96555                    CC1COCOCC1O       2.20120    1.557880    1.170130   2.7839   74.18 -0.2481  0.0536  0.3017  1147.2338  0.183223 -461.355718 -461.346651 -461.345707 -461.389328  34.465 -1931.518510 -1944.492259 -1956.347159 -1789.471180
96555    gdb_96556                    CC1OCCCCC1O       2.16442    1.526960    1.168610   2.2062   81.28 -0.2509  0.0750  0.3259  1193.7792  0.207451 -425.437149 -425.428113 -425.427169 -425.470476  35.667 -2118.950428 -2133.721363 -2146.762255 -1963.610575
96556    gdb_96557                    CC1OCCCOC1C       2.20389    1.561210    1.089730   1.5558   82.51 -0.2411  0.0811  0.3222  1221.8836  0.206303 -425.429117 -425.419912 -425.418968 -425.462610  35.911 -2113.910276 -2128.575161 -2141.616053 -1958.674590
96557    gdb_96558                    CC1OCCOCC1O       2.26186    1.612530    1.158730   2.6542   74.80 -0.2461  0.0692  0.3153  1140.2635  0.183114 -461.354969 -461.346116 -461.345172 -461.388030  34.280 -1931.048506 -1944.156541 -1956.011441 -1788.656674
96558    gdb_96559                    CC1OCOCCC1O       2.27149    1.565130    1.193380   2.5619   74.30 -0.2580  0.0748  0.3328  1135.9167  0.183460 -461.364073 -461.355201 -461.354257 -461.397525  34.161 -1936.761348 -1949.857461 -1961.712361 -1794.614872
96559    gdb_96560                    OC1CCCCCC1O       2.25696    1.395670    1.004210   2.6014   80.83 -0.2491  0.0619  0.3110  1266.9035  0.207744 -425.440408 -425.431235 -425.430290 -425.473882  36.252 -2120.995480 -2135.680446 -2148.720710 -1965.747871
96560    gdb_96561                    OC1CCCOCC1O       2.22053    1.519410    1.146600   2.0032   74.24 -0.2443  0.0660  0.3103  1151.2635  0.183822 -461.359788 -461.350900 -461.349956 -461.393150  34.529 -1934.072472 -1947.158544 -1959.013445 -1791.869520
96561    gdb_96562                    OC1CCOCCC1O       2.34707    1.419500    1.034370   2.2625   74.27 -0.2469  0.0600  0.3069  1203.0638  0.183701 -461.358190 -461.349259 -461.348315 -461.391652  34.695 -1933.069712 -1946.128802 -1957.983702 -1790.929511
96562    gdb_96563                    OC1COCOCC1O       2.36903    1.528520    1.096600   1.3701   66.88 -0.2524  0.0565  0.3090  1122.7365  0.160325 -497.283193 -497.274654 -497.273710 -497.316375  32.698 -1749.675187 -1761.202527 -1771.871435 -1620.474222
96563    gdb_96564                   CC1CCCCCC=C1       2.24849    1.363120    0.991620   0.3137   94.55 -0.2339  0.0254  0.2593  1336.9796  0.231356 -352.375451 -352.366278 -352.365334 -352.408706  36.754 -2353.243464 -2369.706790 -2383.933674 -2184.999516
96564    gdb_96565                   CC1CCCCOC=N1       2.43869    1.453620    1.063810   2.1619   83.54 -0.2506  0.0097  0.2603  1221.2746  0.195733 -404.358460 -404.349671 -404.348727 -404.391472  34.249 -2057.644054 -2071.681430 -2084.129326 -1908.739933
96565    gdb_96566                   CC1CCCOCC=C1       2.39391    1.368490    1.006370   1.3325   87.29 -0.2364  0.0104  0.2468  1279.5373  0.207474 -388.289724 -388.280836 -388.279892 -388.322757  35.168 -2163.115767 -2177.980200 -2191.021092 -2007.847450
96566    gdb_96567                   CC1CCOCCC=C1       2.35239    1.416570    1.030040   0.8969   88.17 -0.2330  0.0195  0.2525  1265.2238  0.207358 -388.296010 -388.287113 -388.286169 -388.329073  35.158 -2167.060288 -2181.919074 -2194.959966 -2011.810797
96567    gdb_96568                   CC1CCOCOC=N1       2.50864    1.518260    1.100540   1.4537   76.63 -0.2557  0.0021  0.2578  1155.0624  0.172232 -440.284396 -440.275996 -440.275051 -440.317082  32.400 -1874.834995 -1887.338739 -1898.600016 -1738.841244
96568    gdb_96569                   CC1COCCCC=C1       2.00698    1.627470    1.233260   1.0590   87.24 -0.2353  0.0210  0.2563  1171.4095  0.207585 -388.284627 -388.275695 -388.274751 -388.317676  35.186 -2159.917353 -2174.754176 -2187.795068 -2004.659077
96569    gdb_96570                   CC1COCCOC=N1       2.57005    1.508830    1.102030   1.9806   77.26 -0.2536  0.0069  0.2605  1155.3616  0.171617 -440.276824 -440.268293 -440.267349 -440.309629  32.698 -1870.083497 -1882.505037 -1893.766941 -1734.164420
96570    gdb_96571                   CC1COCOCC=C1       2.15051    1.608970    1.230130   2.1504   79.70 -0.2467  0.0044  0.2511  1128.0215  0.183904 -424.205985 -424.197262 -424.196317 -424.239393  33.438 -1974.235558 -1987.425797 -1999.280070 -1832.317495
96571    gdb_96572                   CC1OCCCCC=C1       2.34888    1.425780    1.033260   1.4011   87.67 -0.2408  0.0117  0.2525  1263.0308  0.207346 -388.294870 -388.285977 -388.285033 -388.327869  35.280 -2166.344928 -2181.206224 -2194.247116 -2011.055276
96572    gdb_96573                   CC1OCCOCC=C1       2.51274    1.429200    1.049130   0.9037   80.51 -0.2359 -0.0031  0.2328  1206.6595  0.183296 -424.208401 -424.199755 -424.198811 -424.241265  33.745 -1975.751620 -1988.990177 -2000.845077 -1833.492192
96573    gdb_96574                   CC1OCOCCC=C1       2.46699    1.481680    1.070870   1.9879   80.98 -0.2467  0.0048  0.2515  1194.5459  0.183767 -424.222633 -424.214079 -424.213135 -424.255397  33.467 -1984.682328 -1997.978616 -2009.833516 -1842.360149
96574    gdb_96575                   OC1CCCCCC=C1       2.27458    1.378040    0.994620   1.5001   87.08 -0.2400  0.0143  0.2543  1281.0091  0.207888 -388.300017 -388.291125 -388.290181 -388.333045  35.519 -2169.574717 -2184.436640 -2197.477532 -2014.303262
96575    gdb_96576                   OC1CCCOCC=C1       2.42173    1.383790    1.009420   1.0391   79.90 -0.2402  0.0007  0.2409  1223.6068  0.183881 -424.213921 -424.205286 -424.204342 -424.246777  33.985 -1979.215469 -1992.460929 -2004.315829 -1836.951021
96576    gdb_96577                   OC1CCOCCC=C1       2.38300    1.433030    1.033920   1.8679   80.71 -0.2384  0.0093  0.2477  1209.3329  0.183818 -424.220284 -424.211643 -424.210699 -424.253155  33.957 -1983.208309 -1996.450004 -2008.304904 -1840.953274
96577    gdb_96578                   OC1COCCCC=C1       2.39829    1.431990    1.030220   2.1383   80.61 -0.2418  0.0116  0.2535  1212.9275  0.183626 -424.217933 -424.209259 -424.208315 -424.250779  34.066 -1981.733035 -1994.954022 -2006.808923 -1839.462312
96578    gdb_96579                   OC1COCOCC=C1       2.55791    1.438390    1.045240   2.4590   73.02 -0.2503 -0.0033  0.2471  1157.2772  0.160017 -460.138329 -460.129977 -460.129032 -460.171001  32.295 -1795.447576 -1807.092888 -1817.761169 -1666.182605
96579    gdb_96580                    CC1CCCCCCC1       2.04442    1.356140    0.959430   0.1311   95.24 -0.2853  0.0813  0.3666  1399.0678  0.255444 -353.577508 -353.568065 -353.567121 -353.611032  38.099 -2479.693430 -2497.764434 -2513.177310 -2298.247320
96580    gdb_96581                    CC1CCCCCCO1       2.17148    1.423780    1.003040   1.0899   88.90 -0.2403  0.0795  0.3198  1319.7544  0.231124 -389.503703 -389.494449 -389.493505 -389.537204  36.708 -2297.046895 -2313.458766 -2327.685650 -2128.701291
96581    gdb_96582                    CC1CCCCCOC1       2.09862    1.408860    0.977280   1.2059   88.51 -0.2396  0.0794  0.3189  1339.5036  0.231220 -389.494215 -389.484911 -389.483966 -389.527856  36.700 -2291.093090 -2307.473585 -2321.699841 -2122.835337
96582    gdb_96583                    CC1CCCCOCC1       2.17174    1.384320    0.986420   1.1014   88.77 -0.2415  0.0808  0.3223  1331.5527  0.231243 -389.498705 -389.489460 -389.488516 -389.532202  36.593 -2293.910605 -2310.328123 -2324.555007 -2125.562491
96583    gdb_96584                    CC1CCCCOCO1       2.30895    1.447940    1.028170   1.8357   82.00 -0.2563  0.0780  0.3343  1256.8521  0.207623 -425.431584 -425.422687 -425.421743 -425.464895  34.830 -2115.458341 -2130.316499 -2143.357391 -1960.108448
96584    gdb_96585                    CC1CCCOCCC1       2.13931    1.423580    1.005830   1.0788   88.86 -0.2381  0.0855  0.3236  1317.8225  0.231348 -389.500741 -389.491598 -389.490653 -389.533979  36.511 -2295.188214 -2311.669737 -2325.895994 -2126.677574
96585    gdb_96586                    CC1CCCOCCO1       2.27396    1.491510    1.053640   0.5423   82.45 -0.2318  0.0886  0.3204  1240.3309  0.207093 -425.425841 -425.416878 -425.415934 -425.459039  35.139 -2111.854557 -2126.671299 -2139.712191 -1956.433755
96586    gdb_96587                    CC1CCCOCOC1       2.19800    1.476490    1.025470   2.0352   81.68 -0.2505  0.0816  0.3320  1259.7401  0.207582 -425.423890 -425.414964 -425.414020 -425.457109  34.898 -2110.630287 -2125.470247 -2138.511139 -1955.222663
96587    gdb_96588                    CC1CCOCCCO1       2.29045    1.440500    1.021400   1.1054   82.09 -0.2391  0.0793  0.3184  1260.4159  0.207040 -425.419927 -425.410886 -425.409942 -425.453438  35.187 -2108.143468 -2122.911265 -2135.952157 -1952.919077
96588    gdb_96589                    CC1CCOCCOC1       2.21331    1.428560    0.995020   0.9978   81.82 -0.2373  0.0825  0.3198  1279.7292  0.207036 -425.410662 -425.401513 -425.400569 -425.444536  35.198 -2102.329598 -2117.029623 -2130.070515 -1947.332992
96589    gdb_96590                    CC1CCOCOCC1       2.48656    1.358660    0.992270   0.7077   82.13 -0.2541  0.0890  0.3431  1279.4859  0.207570 -425.429097 -425.420134 -425.419190 -425.462426  34.841 -2113.897726 -2128.714468 -2141.755360 -1958.559128
96590    gdb_96591                    CC1COCCCCO1       2.26119    1.479140    1.041560   1.9318   82.48 -0.2367  0.0786  0.3153  1251.8679  0.206978 -425.421705 -425.412643 -425.411699 -425.455131  35.157 -2109.259179 -2124.013799 -2137.054691 -1953.981450
96591    gdb_96592                    CC1COCCCOC1       2.23816    1.458680    1.017650   1.1427   82.07 -0.2370  0.0772  0.3143  1265.7282  0.207092 -425.417512 -425.408380 -425.407435 -425.451209  35.157 -2106.628034 -2121.338728 -2134.378992 -1951.520360
96592    gdb_96593                    CC1COCCOCO1       2.38717    1.515350    1.061980   2.7267   75.70 -0.2486  0.0756  0.3242  1193.1046  0.183475 -461.344812 -461.336168 -461.335224 -461.377940  33.190 -1924.674897 -1937.914082 -1949.768982 -1782.325108
96593    gdb_96594                    CC1COCOCCO1       2.37136    1.546770    1.087770   0.7902   75.73 -0.2407  0.0922  0.3329  1177.4797  0.183438 -461.352099 -461.343421 -461.342477 -461.385098  33.377 -1929.247555 -1942.465405 -1954.320305 -1786.816817
96594    gdb_96595                    CC1OCCCCCO1       2.43305    1.467940    1.038000   0.6129   82.07 -0.2492  0.0913  0.3405  1242.1667  0.207113 -425.435989 -425.426963 -425.426018 -425.469312  35.175 -2118.222518 -2132.999727 -2146.039992 -1962.880155
96595    gdb_96596                    CC1OCCOCCO1       2.40194    1.545050    1.088760   1.3600   75.70 -0.2316  0.0911  0.3227  1174.7126  0.183193 -461.351595 -461.342929 -461.341985 -461.384598  33.531 -1928.931291 -1942.156670 -1954.011570 -1786.503063
96596    gdb_96597                  C1CCCC(CCC1)O       2.07527    1.367830    0.961690   1.4203   88.02 -0.2557  0.0792  0.3349  1343.0283  0.231958 -389.503685 -389.494502 -389.493558 -389.536986  36.894 -2297.035600 -2313.492024 -2327.718908 -2128.564494
96597    gdb_96598                    OC1CCCCCOC1       2.13259    1.420100    0.979650   0.9924   81.18 -0.2393  0.0771  0.3164  1284.1505  0.207669 -425.419468 -425.410441 -425.409497 -425.452874  35.489 -2107.855442 -2122.632024 -2135.672916 -1952.565162
96598    gdb_96599                    OC1CCCCOCC1       2.20918    1.393250    0.986740   1.3833   81.55 -0.2450  0.0738  0.3188  1277.1311  0.207694 -425.423883 -425.414897 -425.413952 -425.457182  35.404 -2110.625894 -2125.428204 -2138.468468 -1955.268471
96599    gdb_96600                  C1CC(CCCOC1)O       2.16727    1.443020    1.010660   1.5107   81.66 -0.2427  0.0829  0.3256  1260.6816  0.207868 -425.427242 -425.418354 -425.417410 -425.460268  35.313 -2112.733697 -2127.597502 -2140.638394 -1957.204964
96600    gdb_96601                    OC1CCCOCOC1       2.22404    1.498090    1.032180   1.1756   74.39 -0.2472  0.0787  0.3259  1202.4064  0.184075 -461.349470 -461.340827 -461.339883 -461.382442  33.681 -1927.597834 -1940.837646 -1952.692546 -1785.150153
96601    gdb_96602                    OC1CCOCCOC1       2.25279    1.440210    0.996460   0.8853   74.49 -0.2403  0.0709  0.3112  1224.1479  0.183593 -461.335422 -461.326621 -461.325676 -461.368789  33.940 -1918.782587 -1931.923253 -1943.777526 -1776.582773
96602    gdb_96603                    C1COCOCCC1O       2.51292    1.376030    0.998900   0.9012   74.81 -0.2509  0.0782  0.3290  1220.5914  0.184092 -461.354400 -461.345700 -461.344756 -461.387498  33.641 -1930.691453 -1943.895498 -1955.750398 -1788.322839
96603    gdb_96604                  C1COCC(COC1)O       2.26099    1.477040    1.023730   2.4144   74.76 -0.2386  0.0626  0.3012  1209.4176  0.183463 -461.340340 -461.331442 -461.330498 -461.373822  34.016 -1921.868677 -1934.948474 -1946.803374 -1779.741026
96604    gdb_96605               CN=C(C#C)N(C)C=O       2.55442    1.230920    0.839280   3.3429   83.37 -0.2475 -0.0442  0.2033  1333.8445  0.133140 -417.999146 -417.989087 -417.988143 -418.034434  35.040 -1684.252354 -1693.049402 -1702.532318 -1569.895741
96605    gdb_96606               CN=C(C#N)N(C)C=N       2.59708    1.235610    0.846050   1.1087   84.56 -0.2439 -0.0563  0.1876  1328.7591  0.134991 -414.201660 -414.191719 -414.190775 -414.236881  34.183 -1650.456602 -1659.327069 -1668.809985 -1535.697756
96606    gdb_96607               CN=C(C#N)N(C)C=O       2.61040    1.228470    0.844100   3.0900   78.30 -0.2689 -0.0673  0.2016  1308.5721  0.122615 -434.100288 -434.090554 -434.089609 -434.135286  33.189 -1599.115698 -1607.227507 -1616.116799 -1490.954481
96607    gdb_96608                CN=C(C#N)N1CC1C       2.33110    1.330720    1.020610   3.0955   82.61 -0.2498 -0.0478  0.2019  1238.6267  0.146012 -398.115609 -398.105964 -398.105020 -398.150414  34.103 -1745.062996 -1755.008386 -1765.084298 -1623.665732
96608    gdb_96609                CN=C(C#N)N1CCC1       2.77128    1.219090    0.871770   3.2298   83.95 -0.2297 -0.0377  0.1920  1325.7723  0.147431 -398.123660 -398.114251 -398.113307 -398.158557  32.600 -1750.115071 -1760.208553 -1770.284465 -1628.775538
96609    gdb_96610              CC(=O)C(=NC)N(C)C       1.92435    1.455210    1.014610   2.6150   84.44 -0.2169 -0.0276  0.1893  1298.8653  0.178314 -420.414773 -420.403149 -420.402205 -420.452280  39.314 -1944.376797 -1955.746005 -1967.600905 -1804.670703
96610    gdb_96611              CN=C(C(=O)N)N(C)C       1.97781    1.500140    1.002470   3.7108   81.04 -0.2222 -0.0091  0.2130  1267.7091  0.168700 -436.488386 -436.477342 -436.476398 -436.524739  38.568 -1841.965446 -1852.809429 -1864.071333 -1707.912581
96611    gdb_96612       C[NH+]=C(N(C)C)C([O-])=O       1.95547    1.557970    0.891770   8.6882   76.79 -0.2202 -0.0300  0.1902  1299.1130  0.157647 -456.367218 -456.356941 -456.355997 -456.402971  35.730 -1778.202374 -1788.639103 -1799.308011 -1650.510567
96612    gdb_96613        C[NH+]=C(N)C#CC([O-])=O       4.65236    0.607240    0.591740  15.7709   91.79 -0.2015 -0.0767  0.1249  1859.7209  0.109940 -453.917607 -453.906925 -453.905981 -453.955560  34.729 -1496.752665 -1503.381042 -1511.677966 -1397.183301
96613    gdb_96614               CC#CC(=O)C(=NC)N       2.54335    0.970740    0.709280   1.5786   84.90 -0.2382 -0.0673  0.1709  1583.1878  0.132913 -418.005207 -417.994568 -417.993624 -418.042723  36.049 -1688.055686 -1696.488779 -1705.971695 -1575.097163
96614    gdb_96615             CC(=O)C(=O)C(=NC)N       2.33794    1.232180    0.958640   4.2650   73.61 -0.2340 -0.0657  0.1683  1285.1740  0.131920 -455.176523 -455.165881 -455.164937 -455.213132  36.157 -1658.882165 -1667.312748 -1676.795664 -1545.098468
96615    gdb_96616             CN=C(C(=O)C(=N)N)N       3.39154    1.068970    0.830920   3.8092   76.25 -0.2267 -0.0735  0.1532  1360.8652  0.134686 -451.346644 -451.336756 -451.335811 -451.382087  35.574 -1604.759514 -1613.662611 -1623.144900 -1489.883951
96616    gdb_96617             CN=C(C(=O)C(=O)N)N       2.76873    1.217840    0.850640   5.7682   70.39 -0.2448 -0.0830  0.1618  1296.3528  0.122502 -471.251739 -471.241888 -471.240944 -471.287476  34.701 -1557.476710 -1565.514473 -1574.404393 -1449.523200
96617    gdb_96618              CC(C)C(=O)C(=NC)N       2.58385    1.084720    0.868210   1.9943   83.17 -0.2388 -0.0495  0.1892  1438.4999  0.179908 -420.443093 -420.432059 -420.431114 -420.479419  39.352 -1962.147852 -1973.887290 -1985.741563 -1821.700670
96618    gdb_96619              CN=C(N)C(=O)C(C)O       2.66005    1.104850    0.864290   3.7713   76.36 -0.2499 -0.0634  0.1865  1379.3297  0.156585 -456.369870 -456.359340 -456.358396 -456.405425  37.808 -1779.866528 -1790.144498 -1800.813406 -1652.050474
96619    gdb_96620              CN=C(C(=O)N(C)C)N       2.72149    1.168710    0.845240   1.1371   81.74 -0.2323 -0.0189  0.2134  1398.3387  0.169410 -436.497965 -436.487148 -436.486204 -436.534521  37.770 -1847.976354 -1858.962782 -1870.224686 -1714.050874
96620    gdb_96621              CN=C(C(=O)C1CC1)N       3.21000    1.020790    0.828930   1.4923   82.11 -0.2384 -0.0479  0.1905  1426.4712  0.158368 -419.224578 -419.214894 -419.213950 -419.259523  35.220 -1825.370343 -1836.179813 -1846.848721 -1697.427533
96621    gdb_96622              CN=C(N)C(=O)C1CN1       3.25254    1.033610    0.834270   3.2652   78.85 -0.2428 -0.0597  0.1831  1391.1883  0.147225 -435.263299 -435.253750 -435.252806 -435.298136  34.226 -1701.063947 -1711.068951 -1721.144863 -1579.430740
96622    gdb_96623              CN=C(N)C(=O)C1CO1       3.26086    1.025590    0.827880   3.1558   74.54 -0.2462 -0.0639  0.1823  1382.4907  0.134045 -455.136874 -455.127341 -455.126397 -455.171934  33.659 -1634.002061 -1643.128551 -1652.611467 -1519.246352
96623    gdb_96624              CN=C(C(=O)N1CC1)N       2.74859    1.260910    0.890080   1.9318   77.73 -0.2351 -0.0320  0.2031  1300.7866  0.146808 -435.267692 -435.258155 -435.257211 -435.302305  34.237 -1703.820594 -1713.833128 -1723.909040 -1582.046825
96624    gdb_96625               CN=C(C(=O)CC#C)N       3.81698    0.882820    0.723930   2.6825   79.21 -0.2450 -0.0561  0.1889  1522.9659  0.132335 -417.996006 -417.985702 -417.984758 -418.032166  36.340 -1682.281976 -1690.925284 -1700.408200 -1568.472551
96625    gdb_96626               CN=C(C(=O)CC#N)N       3.78980    0.887980    0.726340   6.2688   74.17 -0.2593 -0.0731  0.1862  1488.6136  0.122014 -434.103506 -434.093531 -434.092587 -434.139572  34.339 -1601.135022 -1609.095601 -1617.985521 -1493.643985
96626    gdb_96627               CN=C(C(=O)CC=O)N       3.49349    0.845610    0.695010   4.8287   74.21 -0.2508 -0.0657  0.1851  1568.1093  0.132331 -455.174599 -455.164335 -455.163391 -455.211204  35.128 -1657.674838 -1666.342619 -1675.825535 -1543.888631
96627    gdb_96628               CN=C(C(=O)NC=N)N       3.61418    0.952660    0.757720   3.5234   77.47 -0.2418 -0.0417  0.2001  1464.2347  0.135489 -451.365045 -451.355135 -451.354191 -451.400309  34.512 -1616.306307 -1625.195599 -1634.678515 -1501.318420
96628    gdb_96629               CN=C(C(=O)NC=O)N       3.63543    0.950210    0.757050   5.1718   72.17 -0.2527 -0.0562  0.1965  1438.6368  0.122916 -471.264432 -471.254638 -471.253694 -471.299666  33.609 -1565.441682 -1573.515213 -1582.405133 -1457.172534
96629    gdb_96630               CN=C(N)C(=O)OC=N       3.24297    0.964110    0.747350   3.2653   73.41 -0.2479 -0.0566  0.1913  1470.4099  0.122359 -471.232235 -471.222468 -471.221524 -471.267687  33.694 -1545.237775 -1553.328248 -1562.218168 -1437.105424
96630    gdb_96631        C[NH+]=C(N)[C-](C#C)C#N       2.19371    1.343910    0.839260   6.8710   86.64 -0.1925 -0.0036  0.1889  1320.2467  0.122640 -396.925680 -396.915402 -396.914458 -396.961058  36.292 -1626.223459 -1633.994530 -1642.884450 -1518.556720
96631    gdb_96632        C[NH+]=C(N)[C-](C#N)C#N       2.17500    1.366060    0.844250   8.5750   79.48 -0.2206 -0.0200  0.2006  1289.9814  0.112734 -413.033514 -413.023703 -413.022758 -413.068569  33.914 -1545.286093 -1552.461031 -1560.757328 -1443.794043
96632    gdb_96633              CN=C(N)C(C)(O)C#N       2.48306    1.200640    1.050000   3.5751   75.15 -0.2577 -0.0108  0.2469  1239.0362  0.144928 -435.278107 -435.267677 -435.266733 -435.313335  37.660 -1710.356101 -1719.808269 -1729.884181 -1588.968250
96633    gdb_96634                CN=C(N)C(O)C#CC       2.89142    0.825300    0.730800   4.3800   83.91 -0.2358  0.0120  0.2477  1646.6498  0.156217 -419.178184 -419.166916 -419.165972 -419.216158  38.697 -1796.257690 -1806.073186 -1816.742094 -1670.215605
96634    gdb_96635              CC(=NC)N(C)C(=O)C       3.00456    1.104310    0.848470   1.8822   84.85 -0.2352 -0.0063  0.2289  1416.4336  0.179549 -420.442689 -420.431657 -420.430713 -420.479376  38.545 -1961.894338 -1973.635032 -1985.489932 -1821.673687
96635    gdb_96636              CC(=NC)N(C)C(=O)N       3.07639    1.111670    0.845400   2.4842   81.54 -0.2285  0.0085  0.2369  1384.5774  0.169188 -436.507411 -436.496666 -436.495722 -436.544001  38.028 -1853.903804 -1864.935413 -1876.197317 -1719.999659
96636    gdb_96637       C[NH+]=C(N)C(C)C([O-])=O       1.59297    1.239450    0.826130   0.7752   75.25 -0.1834  0.0465  0.2299  1454.2530  0.155410 -456.398986 -456.386904 -456.385960 -456.439391  39.144 -1798.137080 -1807.441156 -1818.110064 -1673.364445
96637    gdb_96638       C[NH+]=C(N)C(N)C([O-])=O       1.66400    1.147800    0.976080   1.2441   71.63 -0.1753  0.0423  0.2175  1363.8976  0.144570 -472.441046 -472.429117 -472.428173 -472.480935  38.838 -1675.925937 -1684.436841 -1694.512753 -1557.206882
96638    gdb_96639              CN=C(N)C(O)C(N)=O       2.53917    1.248100    0.910880   2.8748   71.15 -0.2340  0.0122  0.2462  1282.1398  0.146964 -472.451249 -472.441430 -472.440486 -472.486020  36.089 -1682.328411 -1692.163360 -1702.239272 -1560.397765
96639    gdb_96640       C[NH+]=C(N)C(O)C([O-])=O       2.47188    1.341150    0.933130   8.8784   68.69 -0.2283 -0.0283  0.2000  1230.0398  0.134441 -492.329519 -492.320274 -492.319330 -492.363725  33.555 -1618.212679 -1627.519265 -1637.002181 -1502.665054
96640    gdb_96641              CC(=O)N(C)C(=NC)N       3.19378    1.107320    0.839710   1.1039   81.29 -0.2189 -0.0002  0.2187  1395.3920  0.169459 -436.509319 -436.498895 -436.497951 -436.544907  37.468 -1855.101092 -1866.334130 -1877.596034 -1720.568182
96641    gdb_96642               CC(=NC)N(C=N)C=N       2.22240    1.308350    0.880140   1.9251   85.05 -0.2339 -0.0120  0.2219  1345.9185  0.158116 -415.393831 -415.383610 -415.382665 -415.429514  35.726 -1770.703014 -1781.174884 -1791.843164 -1642.863115
96642    gdb_96643               CC(=NC)N(C=N)C=O       2.23315    1.290800    0.888760   2.8302   79.38 -0.2548 -0.0234  0.2314  1322.9266  0.145576 -435.293169 -435.283067 -435.282123 -435.328869  34.795 -1719.807641 -1729.465632 -1739.541544 -1598.715974
96643    gdb_96644               CC(=NC)N(C=O)C=O       2.83792    1.107180    0.833400   6.4022   75.66 -0.2498 -0.0365  0.2133  1359.9780  0.132366 -455.178684 -455.168497 -455.167553 -455.214910  34.280 -1660.238212 -1668.954312 -1678.437228 -1546.214179
96644    gdb_96645               CN=C(N)N(C=N)C=O       2.32343    1.327150    0.864330   2.8653   76.08 -0.2341 -0.0300  0.2041  1304.0301  0.135771 -451.359413 -451.350035 -451.349090 -451.393839  33.606 -1612.772176 -1621.995303 -1631.477592 -1497.258437
96645    gdb_96646               CN=C(N)N(C=O)C=O       2.97419    1.098380    0.852880   6.7648   71.14 -0.2512 -0.0374  0.2138  1323.9050  0.121994 -471.240205 -471.230432 -471.229487 -471.275380  33.764 -1550.239022 -1558.325730 -1567.215023 -1441.932851
96646    gdb_96647              CN=C(N)C1(CO1)C#C       2.38738    1.393640    0.962060   1.8494   77.70 -0.2356  0.0071  0.2427  1233.0563  0.133082 -417.947793 -417.938218 -417.937274 -417.982155  35.269 -1652.027884 -1661.128647 -1670.611563 -1537.090198
96647    gdb_96648              CN=C(N)C1(CO1)C#N       2.40619    1.403220    0.967450   5.5108   72.71 -0.2523 -0.0134  0.2389  1206.5027  0.122670 -434.052491 -434.043191 -434.042247 -434.086834  33.320 -1569.122650 -1577.506798 -1586.396718 -1460.550415
96648    gdb_96649              CN=C(N)C1(CO1)C=O       2.84893    1.208140    0.925270   3.9752   72.34 -0.2421 -0.0421  0.2000  1262.3259  0.133356 -455.130050 -455.120464 -455.119519 -455.164836  34.115 -1629.719939 -1638.813172 -1648.295461 -1514.792293
96649    gdb_96650                CN=C(C1=NCCO1)N       4.09635    1.046680    0.848270   1.7846   78.66 -0.2333 -0.0229  0.2104  1363.4239  0.148377 -435.287023 -435.277897 -435.276953 -435.321555  32.535 -1715.950971 -1726.221411 -1736.297323 -1594.126374
96650    gdb_96651                CC(=NC)N1CCC1=O       3.17876    1.143320    0.859010   1.5134   83.34 -0.2379 -0.0150  0.2229  1350.9280  0.157843 -419.243203 -419.233394 -419.232450 -419.279230  34.057 -1837.057698 -1847.788729 -1858.457637 -1709.793853
96651    gdb_96652                CN=C(N)N1CCC1=O       3.31381    1.163890    0.877140   0.8363   78.80 -0.2249 -0.0032  0.2217  1310.0668  0.147775 -435.304741 -435.295485 -435.294541 -435.339026  33.416 -1727.069175 -1737.258039 -1747.333951 -1605.089583
96652    gdb_96653                 CN=C(C1OCCO1)N       3.07961    1.210250    1.018470   2.9089   73.34 -0.2311  0.0285  0.2596  1233.7663  0.159467 -456.339822 -456.330544 -456.329600 -456.374973  33.324 -1761.011137 -1772.074748 -1782.743656 -1632.941570
96653    gdb_96654               CC(=NC)NC(=N)C#N       3.79948    0.847520    0.698870   2.8994   84.67 -0.2457 -0.0573  0.1884  1562.2516  0.134623 -414.207402 -414.197291 -414.196347 -414.243966  34.612 -1654.059758 -1662.823549 -1672.306465 -1540.143657
96654    gdb_96655               CC(=NC)NC(=O)C#C       3.85729    0.852850    0.704440   1.7270   85.16 -0.2476 -0.0446  0.2030  1562.9227  0.132838 -418.006701 -417.996412 -417.995468 -418.043081  35.454 -1688.993184 -1697.645906 -1707.128822 -1575.321811
96655    gdb_96656               CC(=NC)OC(=O)C#C       4.06810    0.854760    0.814890   2.0116   76.76 -0.2639 -0.0470  0.2169  1453.6289  0.119660 -437.875592 -437.865462 -437.864517 -437.911720  34.588 -1618.992045 -1626.855988 -1635.745281 -1511.900104
96656    gdb_96657               CC(=NC)OC(=O)C#N       4.01442    0.852050    0.818950   5.1138   71.13 -0.2823 -0.0725  0.2098  1427.3066  0.108949 -453.974342 -453.964452 -453.963508 -454.010562  32.846 -1532.354388 -1539.479752 -1547.776676 -1431.697552
96657    gdb_96658               CN=C(N)NC(=N)C#N       2.50531    1.236650    0.889740   4.8934   77.29 -0.2447 -0.0474  0.1973  1287.2706  0.124097 -430.263795 -430.254080 -430.253136 -430.299209  34.087 -1540.842702 -1548.965806 -1557.855726 -1432.582339
96658    gdb_96659               CN=C(N)NC(=O)C#C       4.32836    0.853700    0.717100   0.7796   80.56 -0.2267 -0.0487  0.1780  1519.5672  0.122554 -434.071523 -434.061778 -434.060834 -434.106437  34.749 -1581.065401 -1589.170308 -1598.060228 -1472.851474
96659    gdb_96660               CC(=NC)NC(=N)C=O       2.56809    1.149040    0.835100   4.8797   81.91 -0.2408 -0.0537  0.1871  1378.8516  0.145326 -435.283831 -435.273463 -435.272519 -435.321742  35.167 -1713.947962 -1723.439036 -1733.514948 -1594.243718
96660    gdb_96661               CC(=NC)NC(=O)C=O       3.17444    0.928760    0.724910   1.6507   78.31 -0.2544 -0.0867  0.1676  1515.0798  0.133148 -455.187689 -455.177567 -455.176623 -455.224037  34.175 -1665.888930 -1674.645818 -1684.128734 -1551.941454
96661    gdb_96662               CC(=NC)OC(=O)C=O       4.29538    0.804490    0.769130   4.1075   70.35 -0.2650 -0.0887  0.1763  1504.1373  0.119516 -475.049065 -475.038908 -475.037964 -475.085679  33.689 -1591.172061 -1599.018434 -1607.908354 -1484.129066
96662    gdb_96663               CN=C(N)NC(=O)C=O       3.49381    0.927090    0.736890   1.7992   73.90 -0.2329 -0.0923  0.1405  1473.7926  0.122880 -471.251897 -471.242320 -471.241375 -471.286805  33.505 -1557.575857 -1565.785557 -1574.674850 -1449.102141
96663    gdb_96664               CC(=NC)OC(C)(C)C       2.63927    1.058270    0.919640   0.8079   88.79 -0.2374  0.0333  0.2707  1459.0508  0.212485 -405.571284 -405.559408 -405.558464 -405.608391  42.645 -2190.850410 -2204.727771 -2218.361659 -2031.144977
96664    gdb_96665                CN=C(C)OC(C)C#C       3.10672    0.892120    0.798160   1.1632   85.43 -0.2434  0.0248  0.2681  1534.7687  0.166135 -403.122815 -403.111621 -403.110677 -403.160378  38.818 -1910.117316 -1920.868427 -1932.130331 -1777.439950
96665    gdb_96666                CN=C(C)OC(C)C#N       3.02419    0.899750    0.804350   4.5870   80.43 -0.2628  0.0107  0.2734  1502.9039  0.155960 -419.229751 -419.218934 -419.217990 -419.267004  36.760 -1828.616447 -1838.714949 -1849.383857 -1702.121928
96666    gdb_96667                CN=C(C)OC(C)C=O       3.25568    0.838650    0.758230   3.4826   80.03 -0.2504 -0.0249  0.2255  1577.9511  0.166041 -440.304384 -440.293178 -440.292233 -440.342255  37.717 -1887.377645 -1898.120599 -1909.381875 -1754.637528
96667    gdb_96668               CC(=NC)OC1(CC1)C       2.74530    1.080820    0.971010   0.8693   85.46 -0.2389  0.0340  0.2730  1383.9234  0.190608 -404.345818 -404.335027 -404.334083 -404.382210  38.716 -2049.711085 -2062.492189 -2074.940085 -1902.927945
96668    gdb_96669                 CN=C(C)OC1CC1C       2.77012    0.977060    0.911810   0.9194   85.97 -0.2360  0.0337  0.2697  1464.3003  0.191202 -404.343670 -404.332861 -404.331916 -404.380686  38.150 -2048.363196 -2061.133004 -2073.580273 -1901.971621
96669    gdb_96670                 CN=C(C)OC1CC1O       2.96225    0.942190    0.895320   2.2950   79.34 -0.2329  0.0238  0.2567  1441.9895  0.167330 -440.263263 -440.252649 -440.251705 -440.300689  37.041 -1861.573847 -1872.688286 -1883.950190 -1728.554489
96670    gdb_96671                 CC(=NC)OC1CCC1       3.41967    0.915570    0.780160   0.8249   86.30 -0.2391  0.0351  0.2742  1560.9664  0.192531 -404.349354 -404.339084 -404.338140 -404.385736  36.487 -2051.929957 -2065.037993 -2077.485889 -1905.140542
96671    gdb_96672                 CC(=NC)OC1COC1       3.47081    0.938430    0.796090   2.7570   78.44 -0.2442  0.0249  0.2691  1483.4457  0.168644 -440.265817 -440.255659 -440.254714 -440.302679  34.674 -1863.176505 -1874.577088 -1885.838365 -1729.803232
96672    gdb_96673                  CC#CCOC(=NC)C       5.14159    0.585020    0.532180   0.8138   89.55 -0.2414  0.0337  0.2751  2113.4907  0.166679 -403.130449 -403.118797 -403.117853 -403.170453  38.227 -1914.907719 -1925.371432 -1936.633336 -1783.762103
96673    gdb_96674         C[NH+]=C(C)NCC([O-])=O       3.88473    0.750480    0.636730   7.9098   77.23 -0.2425  0.0111  0.2536  1717.8498  0.157440 -456.391812 -456.381415 -456.380471 -456.428387  35.967 -1793.635330 -1803.996759 -1814.665667 -1666.459336
96674    gdb_96675                CC(=O)COC(=NC)C       3.72511    0.766470    0.646100   2.0992   79.43 -0.2430 -0.0112  0.2318  1756.0080  0.165614 -440.309700 -440.298158 -440.297214 -440.350142  37.848 -1890.713482 -1901.245593 -1912.507497 -1759.586692
96675    gdb_96676                CC(=NC)OCC(=O)N       3.75450    0.771820    0.654990   2.8223   76.22 -0.2422  0.0278  0.2700  1705.7601  0.155770 -456.379542 -456.368300 -456.367355 -456.418324  37.496 -1785.935795 -1795.766978 -1806.435259 -1660.144713
96676    gdb_96677         C[NH+]=C(N)CCC([O-])=O       4.48305    0.783580    0.697570   8.8930   74.55 -0.2328  0.0111  0.2440  1598.4176  0.158753 -456.399822 -456.389867 -456.388923 -456.435792  34.937 -1798.661677 -1809.300465 -1819.969373 -1671.106040
96677    gdb_96678         C[NH+]=C(N)NCC([O-])=O       4.69870    0.711210    0.625400   8.1724   73.49 -0.2322  0.0280  0.2603  1724.4324  0.147019 -472.448527 -472.438405 -472.437461 -472.484796  35.412 -1680.620332 -1690.265145 -1700.341057 -1559.629694
96678    gdb_96679         C[NH+]=C(N)OCC([O-])=O       4.79500    0.708950    0.622600  16.7373   72.04 -0.1667 -0.0277  0.1391  1721.3005  0.132830 -492.271777 -492.261109 -492.260165 -492.309476  35.944 -1581.979054 -1590.392695 -1599.875611 -1468.623319
96679    gdb_96680                 CC(C)COC(=NC)C       3.33255    0.741380    0.646290   0.9311   89.64 -0.2409  0.0343  0.2752  1867.4952  0.213470 -405.569396 -405.557387 -405.556443 -405.609378  41.346 -2189.665673 -2203.459575 -2217.093463 -2031.764328
96680    gdb_96681                 CN=C(C)OCC(C)O       3.33993    0.738950    0.644240   2.0505   82.63 -0.2456  0.0327  0.2783  1811.1338  0.190231 -441.493098 -441.481459 -441.480514 -441.531329  40.115 -2005.454758 -2017.703106 -2030.150375 -1859.569583
96681    gdb_96682                 CC(=NC)OCC1CC1       3.96589    0.727060    0.649200   0.7895   86.82 -0.2402  0.0377  0.2779  1811.7310  0.191863 -404.343483 -404.332707 -404.331763 -404.381201  37.442 -2048.245852 -2061.036368 -2073.484264 -1902.294789
96682    gdb_96683                 CN=C(C)OCC1CN1       4.04441    0.731190    0.652670   1.5736   83.32 -0.2410  0.0320  0.2730  1774.1108  0.180718 -420.382881 -420.372280 -420.371336 -420.420505  36.400 -1924.364280 -1936.375430 -1948.230330 -1784.731605
96683    gdb_96684                 CN=C(C)OCC1CO1       4.14403    0.723270    0.646750   1.5782   79.80 -0.2458  0.0324  0.2782  1766.0420  0.167783 -440.264167 -440.253634 -440.252689 -440.301825  35.715 -1862.141115 -1873.306383 -1884.567659 -1729.267339
96684    gdb_96685                  CC(=NC)OCCC#C       4.09220    0.658610    0.575370   1.4983   85.27 -0.2467  0.0312  0.2779  1921.3235  0.166865 -403.123698 -403.112536 -403.111592 -403.161666  38.087 -1910.671406 -1921.442598 -1932.704502 -1778.248182
96685    gdb_96686                  CC(=NC)OCCC#N       4.13902    0.655110    0.573630   4.9756   80.23 -0.2574  0.0201  0.2775  1889.4062  0.156591 -419.231522 -419.220719 -419.219775 -419.269385  36.009 -1829.727765 -1839.835053 -1850.503961 -1703.616026
96686    gdb_96687                  CC(=NC)OCCC=O       4.28192    0.605230    0.543060   3.4391   80.54 -0.2504 -0.0256  0.2248  2010.6837  0.166642 -440.300170 -440.288959 -440.288015 -440.339030  36.932 -1884.733322 -1895.473138 -1906.735042 -1752.613812
96687    gdb_96688              CC(=O)C(=NC)N1CC1       2.10539    1.498980    0.985390   2.0864   81.18 -0.2306 -0.0528  0.1777  1250.5579  0.156439 -419.190617 -419.180615 -419.179671 -419.226458  35.096 -1804.059510 -1814.669432 -1825.338340 -1676.678948
96688    gdb_96689              CN=C(C(=O)N)N1CC1       2.19540    1.505270    0.990400   3.0390   77.57 -0.2314 -0.0293  0.2022  1216.3968  0.146616 -435.266160 -435.256525 -435.255581 -435.301216  34.462 -1702.859251 -1712.810288 -1722.886200 -1581.363468
96689    gdb_96690               CN=C(N1CC1)C1OC1       1.80548    1.785340    0.999480   0.8142   80.96 -0.2332  0.0032  0.2364  1226.6764  0.157910 -419.146203 -419.136846 -419.135902 -419.181468  33.125 -1776.189325 -1787.203990 -1797.872898 -1648.447318
96690    gdb_96691               CN=C(C=O)N(C)C=N       2.43546    1.259920    0.847160   2.4160   83.90 -0.2309 -0.0853  0.1456  1344.9559  0.145423 -435.264589 -435.254172 -435.253228 -435.301485  35.133 -1701.873434 -1711.333760 -1721.409672 -1581.532268
96691    gdb_96692               CN=C(C=O)N(C)C=O       2.76377    1.135310    0.826870   2.0875   77.61 -0.2546 -0.0831  0.1715  1348.4307  0.132962 -455.165925 -455.155931 -455.154987 -455.201465  34.023 -1652.231825 -1661.069034 -1670.551950 -1537.777320
96692    gdb_96693                CN=C(C=O)N1CC1C       2.58023    1.204720    0.997060   2.5021   81.71 -0.2337 -0.0712  0.1625  1274.6678  0.156208 -419.184037 -419.174049 -419.173105 -419.219684  35.044 -1799.930500 -1810.549208 -1821.218116 -1672.428202
96693    gdb_96694                CN=C(C=O)N1CCC1       3.16011    1.104830    0.848230   3.0539   83.20 -0.2206 -0.0657  0.1549  1367.8686  0.157753 -419.189278 -419.179657 -419.178713 -419.224668  33.415 -1803.219275 -1814.068278 -1824.737186 -1675.555707
96694    gdb_96695               CC(=O)NC(=NC)C#C       2.70973    1.062470    0.770510   4.6731   82.42 -0.2348 -0.0385  0.1963  1454.9887  0.132048 -418.003411 -417.992807 -417.991863 -418.041171  35.988 -1686.928680 -1695.383736 -1704.866652 -1574.123269
96695    gdb_96696               CN=C(C#C)NC(=O)N       2.74218    1.067730    0.798950   4.3862   78.38 -0.2397 -0.0334  0.2063  1398.6352  0.122032 -434.065737 -434.055714 -434.054770 -434.101466  35.361 -1577.434634 -1585.365093 -1594.255013 -1469.732127
96696    gdb_96697               CC(=O)OC(=NC)C#C       2.73327    1.118460    0.918700   1.8434   76.05 -0.2676 -0.0436  0.2240  1323.0023  0.119454 -437.882971 -437.872716 -437.871772 -437.919507  34.670 -1623.622434 -1631.407938 -1640.297858 -1516.786517
96697    gdb_96698               CC(=O)OC(=NC)C#N       2.86510    1.118210    0.918190   2.8651   71.02 -0.2917 -0.0675  0.2242  1297.8467  0.108957 -453.983662 -453.973765 -453.972821 -454.019808  32.802 -1538.202772 -1545.323744 -1553.620668 -1437.499500
96698    gdb_96699               CN=C(C#C)OC(=O)N       2.80686    1.133200    0.924280   1.7593   72.48 -0.2627 -0.0389  0.2238  1280.9293  0.109343 -453.947722 -453.937874 -453.936930 -453.983319  34.211 -1515.650098 -1522.801818 -1531.098742 -1414.602324
96699    gdb_96700               CN=C(C#N)OC(=O)N       2.76680    1.108330    0.890270   3.2302   67.51 -0.2847 -0.0638  0.2210  1287.0785  0.098473 -470.048194 -470.038464 -470.037520 -470.084103  32.622 -1430.093011 -1436.429597 -1444.133525 -1335.618394
96700    gdb_96701               CC(=O)NC(=NC)C=O       3.16984    1.041600    0.805870   4.0982   77.29 -0.2415 -0.0598  0.1817  1406.9905  0.132785 -455.184349 -455.174161 -455.173217 -455.220985  34.464 -1663.793050 -1672.508523 -1681.991439 -1550.026296
96701    gdb_96702               CN=C(C=O)NC(=O)N       3.22848    1.055300    0.818850   4.9392   73.26 -0.2376 -0.0563  0.1813  1357.2257  0.122709 -471.247504 -471.237849 -471.236905 -471.282580  33.961 -1554.819210 -1562.979964 -1571.869884 -1446.450916
96702    gdb_96703               CC(=O)OC(=NC)C=O       3.15797    1.069880    0.870940   2.5667   70.91 -0.2515 -0.0772  0.1743  1337.4727  0.119646 -475.056834 -475.046758 -475.045814 -475.093254  33.570 -1596.047179 -1603.944379 -1612.834299 -1488.882447
96703    gdb_96704               CN=C(C=O)OC(=O)N       3.12906    1.015260    0.857750   3.1422   66.70 -0.2480 -0.0830  0.1649  1333.3912  0.108869 -491.120073 -491.109992 -491.109047 -491.156841  33.519 -1487.126049 -1494.130932 -1502.427228 -1386.557064
96704    gdb_96705                CC(C)NC(=NC)C#N       2.55827    0.976730    0.794030   3.0479   86.20 -0.2363 -0.0354  0.2009  1522.9624  0.168676 -399.351453 -399.340576 -399.339632 -399.387697  38.225 -1892.714609 -1903.664013 -1914.925917 -1758.849369
96705    gdb_96706                CC(C)OC(=NC)C#C       2.53251    1.032810    0.824310   0.4274   86.88 -0.2465 -0.0216  0.2248  1486.4295  0.166754 -403.125790 -403.114955 -403.114011 -403.161833  38.592 -1911.984155 -1922.960542 -1934.222446 -1778.352976
96706    gdb_96707                CC(C)OC(=NC)C#N       2.57907    1.024940    0.823460   3.4365   81.33 -0.2727 -0.0454  0.2273  1464.7621  0.156365 -419.228535 -419.218038 -419.217093 -419.264376  36.671 -1827.853396 -1838.152701 -1848.820982 -1700.472834
96707    gdb_96708                CC(C)NC(=NC)C=O       2.92257    0.905610    0.772800   2.9364   85.73 -0.2233 -0.0650  0.1583  1565.6845  0.178961 -420.418450 -420.407347 -420.406403 -420.455105  39.040 -1946.684148 -1958.380288 -1970.235188 -1806.443416
96708    gdb_96709                CC(C)OC(=NC)C=O       2.91431    0.951260    0.800530   1.9795   80.34 -0.2404 -0.0707  0.1697  1506.7847  0.166720 -440.299998 -440.289186 -440.288242 -440.336469  37.569 -1884.625390 -1895.615583 -1906.877487 -1751.006761
96709    gdb_96710                CN=C(C#N)NC1CC1       3.00079    0.990760    0.782900   2.8863   82.87 -0.2403 -0.0378  0.2025  1459.7844  0.146708 -398.123206 -398.113535 -398.112590 -398.158430  34.223 -1749.830182 -1759.759257 -1769.834541 -1628.695844
96710    gdb_96711                CN=C(C#C)OC1CC1       2.94842    1.031960    0.813850   0.6436   83.78 -0.2464 -0.0239  0.2225  1432.9671  0.144496 -401.894125 -401.884409 -401.883464 -401.929477  34.796 -1766.954902 -1776.856367 -1786.931651 -1646.261076
96711    gdb_96712                CN=C(C#N)OC1CC1       3.01106    1.024010    0.813540   3.2753   78.30 -0.2701 -0.0482  0.2219  1410.9247  0.134089 -417.996457 -417.987076 -417.986132 -418.031652  32.865 -1682.564982 -1691.787482 -1701.270398 -1568.150011
96712    gdb_96713                CN=C(C=O)NC1CC1       3.48923    0.915240    0.760970   2.7810   82.50 -0.2275 -0.0665  0.1609  1505.1526  0.156933 -419.190159 -419.180206 -419.179262 -419.226043  35.086 -1803.772110 -1814.412781 -1825.081689 -1676.418531
96713    gdb_96714                CN=C(C=O)OC1CC1       3.47244    0.945930    0.790100   1.7912   77.53 -0.2425 -0.0728  0.1697  1455.4630  0.144394 -439.068190 -439.058462 -439.057518 -439.104166  33.805 -1739.506404 -1749.399711 -1759.475623 -1618.948120
96714    gdb_96715                 CC#CC(=NC)NC=O       2.82691    0.876450    0.674620   5.9588   86.09 -0.2361 -0.0359  0.2002  1634.3986  0.132914 -418.007002 -417.996287 -417.995343 -418.046011  35.118 -1689.182064 -1697.567467 -1707.050383 -1577.160413
96715    gdb_96716                 CC#CC(=NC)OC=O       2.39657    0.899460    0.663210   5.3087   81.54 -0.2650 -0.0459  0.2190  1647.6347  0.120262 -437.886127 -437.875635 -437.874691 -437.923936  34.064 -1625.602853 -1633.239637 -1642.129557 -1519.565754
96716    gdb_96717               CC(=O)C(=NC)NC=N       2.46077    1.114740    0.774590   3.9507   83.41 -0.2310 -0.0728  0.1582  1449.4157  0.145833 -435.286657 -435.276561 -435.275617 -435.322671  35.188 -1715.721303 -1725.383059 -1735.458971 -1594.826674
96717    gdb_96718               CN=C(C(=O)N)NC=N       2.42522    1.119290    0.808500   2.6704   78.62 -0.2358 -0.0405  0.1953  1395.8978  0.135521 -451.358972 -451.349026 -451.348081 -451.394460  34.906 -1612.495445 -1621.362147 -1630.844435 -1497.648120
96718    gdb_96719       CN=C(NC=[NH2+])C([O-])=O       2.54713    1.143550    0.793500   6.9813   75.40 -0.2349 -0.0561  0.1787  1375.3822  0.122752 -471.247467 -471.237543 -471.236599 -471.283904  33.819 -1554.795992 -1562.787947 -1571.677867 -1447.281738
96719    gdb_96720               CC(=O)C(=NC)NC=O       2.36060    1.373340    1.036650   3.3824   75.69 -0.2407 -0.0360  0.2047  1194.2817  0.132735 -455.184725 -455.174441 -455.173497 -455.221236  34.561 -1664.028994 -1672.684225 -1682.167141 -1550.183801
96720    gdb_96721               CN=C(C(=O)N)NC=O       2.59590    1.282830    0.913310   2.1029   72.79 -0.2444 -0.0471  0.1974  1243.8146  0.123753 -471.257010 -471.247696 -471.246752 -471.292173  32.813 -1560.784310 -1569.159046 -1578.048966 -1452.470609
96721    gdb_96722               CC(=O)C(=NC)OC=O       2.38431    1.193700    0.807290   1.9123   70.59 -0.2534 -0.0836  0.1698  1356.5528  0.119775 -475.057920 -475.047861 -475.046917 -475.094331  33.728 -1596.728653 -1604.636522 -1613.526442 -1489.558274
96722    gdb_96723               CN=C(C(=N)N)OC=O       2.41455    1.200550    0.818880   3.1348   71.67 -0.2538 -0.0494  0.2043  1341.8389  0.121975 -471.227958 -471.218072 -471.217128 -471.264023  34.148 -1542.553919 -1550.569719 -1559.459639 -1434.806231
96723    gdb_96724               CN=C(C(=O)N)OC=O       2.49868    1.187590    0.812400   1.5626   66.90 -0.2543 -0.0616  0.1927  1324.8136  0.109758 -491.132907 -491.123067 -491.122123 -491.169105  33.209 -1495.179499 -1502.335612 -1510.632536 -1394.252834
96724    gdb_96725                CC(C)C(=NC)NC=O       2.22721    1.245230    0.976050   1.7838   85.08 -0.2483 -0.0208  0.2275  1321.5603  0.180748 -420.440894 -420.430033 -420.429089 -420.478297  37.892 -1960.767960 -1972.615957 -1984.470857 -1820.996605
96725    gdb_96726                CN=C(NC=O)C(C)O       2.36365    1.265870    0.985760   2.8159   78.48 -0.2447 -0.0291  0.2156  1267.9583  0.158047 -456.373039 -456.363023 -456.362079 -456.408475  35.631 -1781.855104 -1792.455613 -1803.124521 -1653.964377
96726    gdb_96727                CC(C)C(=NC)OC=O       1.84210    1.221280    0.883020   4.3271   79.95 -0.2542 -0.0160  0.2382  1418.4779  0.167288 -440.319130 -440.308212 -440.307268 -440.356164  37.321 -1896.630892 -1907.554569 -1918.816473 -1763.365551
96727    gdb_96728                CN=C(OC=O)C(C)O       1.91249    1.228870    0.874910   3.4184   72.65 -0.2568 -0.0251  0.2318  1374.8171  0.143772 -476.242919 -476.232326 -476.231382 -476.279672  36.020 -1712.474571 -1721.824455 -1731.900367 -1592.147838
96728    gdb_96729                CN=C(C1CC1)NC=O       2.37045    1.333840    0.919800   1.6392   83.39 -0.2440 -0.0219  0.2221  1289.6331  0.159213 -419.216641 -419.207218 -419.206273 -419.251830  33.844 -1820.389804 -1831.363054 -1842.031334 -1692.600106
96729    gdb_96730                CN=C(NC=O)C1CN1       2.41559    1.213540    0.859630   3.4400   77.47 -0.2347 -0.0201  0.2146  1335.0943  0.146906 -435.248800 -435.239146 -435.238201 -435.284952  33.407 -1691.965694 -1701.904809 -1711.980094 -1571.157662
96730    gdb_96731                CN=C(NC=O)C1CO1       2.48004    1.369100    0.933710   1.6335   74.86 -0.2505 -0.0224  0.2281  1228.4827  0.134433 -455.139160 -455.129736 -455.128792 -455.174599  32.450 -1635.436546 -1644.631436 -1654.114352 -1520.918664
96731    gdb_96732                CN=C(NC=O)N1CC1       2.30459    1.462280    1.011220   1.3946   77.45 -0.2330 -0.0080  0.2249  1201.1400  0.147033 -435.257112 -435.247743 -435.246799 -435.291987  33.025 -1697.181549 -1707.299504 -1717.375416 -1575.572188
96732    gdb_96733                CN=C(C1CC1)OC=O       1.87237    1.368540    0.851180   4.3245   78.13 -0.2551 -0.0163  0.2389  1364.0725  0.145518 -439.098073 -439.088388 -439.087444 -439.134000  33.368 -1758.258255 -1768.178545 -1778.254457 -1637.669223
96733    gdb_96734                CN=C(OC=O)C1CN1       1.89541    1.376840    0.851730   3.2805   74.80 -0.2572 -0.0282  0.2290  1338.6461  0.134426 -455.136162 -455.126632 -455.125688 -455.171970  32.363 -1633.555274 -1642.683648 -1652.166564 -1519.268942
96734    gdb_96735                CN=C(OC=O)C1CO1       2.86561    1.035570    0.799870   3.0812   69.96 -0.2563 -0.0258  0.2304  1379.6406  0.121260 -475.011222 -475.001730 -475.000786 -475.047143  31.820 -1567.425238 -1575.688904 -1584.578824 -1459.947379
96735    gdb_96736                 CN=C(CC#C)NC=O       1.98342    1.271700    0.782310   3.5463   79.92 -0.2521 -0.0272  0.2249  1406.6756  0.132882 -417.995604 -417.985530 -417.984586 -418.031594  34.991 -1682.029717 -1690.817353 -1700.300269 -1568.113616
96736    gdb_96737                 CN=C(CC#C)OC=O       1.88457    1.424230    0.902320   2.2266   74.04 -0.2726 -0.0170  0.2555  1283.4950  0.119912 -437.869077 -437.858993 -437.858049 -437.905478  34.114 -1614.903824 -1622.796632 -1631.686552 -1507.983193
96737    gdb_96738                 CN=C(CC#N)NC=O       1.99592    1.283740    0.788840   6.4905   74.88 -0.2713 -0.0419  0.2294  1371.5140  0.122792 -434.103948 -434.094290 -434.093346 -434.139602  32.839 -1601.412381 -1609.571880 -1618.461800 -1493.662810
96738    gdb_96739                 CN=C(CC#N)OC=O       1.92152    1.375310    0.893050   4.2174   69.15 -0.2912 -0.0352  0.2560  1273.2611  0.109569 -453.974192 -453.964487 -453.963543 -454.010348  32.076 -1532.260261 -1539.501715 -1547.798639 -1431.563265
96739    gdb_96740                 CN=C(CC=O)NC=O       1.86470    1.244230    0.763550   5.5636   75.28 -0.2428 -0.0357  0.2071  1430.3054  0.133093 -455.176602 -455.166613 -455.165668 -455.213093  33.674 -1658.931738 -1667.772085 -1677.254373 -1545.073995
96740    gdb_96741                 CN=C(CC=O)OC=O       2.92759    0.881440    0.715190   1.5332   69.82 -0.2617 -0.0318  0.2298  1510.8503  0.119744 -475.047099 -475.037057 -475.036113 -475.083855  33.021 -1589.938379 -1597.856915 -1606.746835 -1482.984490
96741    gdb_96742                 CN=C(NC=O)NC=O       1.98299    1.384500    0.819510   5.1376   73.48 -0.2410 -0.0397  0.2013  1329.5032  0.123162 -471.253114 -471.243595 -471.242651 -471.288582  32.332 -1558.339535 -1566.585631 -1575.475551 -1450.217225
96742    gdb_96743                 CN=C(C#N)NCC#C       3.29734    0.836120    0.672830   2.5437   81.95 -0.2474 -0.0421  0.2053  1595.8570  0.121606 -396.900161 -396.889980 -396.889036 -396.936222  34.920 -1610.210057 -1618.041997 -1626.931917 -1502.971906
96743    gdb_96744                 CN=C(C#N)NCC#N       3.30977    0.833350    0.672610   2.8115   76.61 -0.2668 -0.0572  0.2096  1564.6061  0.111356 -413.004377 -412.994618 -412.993674 -413.040231  32.793 -1527.002363 -1534.209932 -1542.506856 -1426.011692
96744    gdb_96745                 CN=C(C#C)OCC#C       3.25288    0.873300    0.694360   1.0267   83.02 -0.2571 -0.0285  0.2286  1565.3152  0.119821 -400.671040 -400.660972 -400.660028 -400.706718  35.189 -1627.309677 -1635.213153 -1644.103073 -1520.191381
96745    gdb_96746                 CN=C(C#N)OCC#C       3.34851    0.865860    0.693860   3.1338   77.52 -0.2805 -0.0530  0.2275  1543.5759  0.109407 -416.772391 -416.762662 -416.761717 -416.807861  33.260 -1542.304170 -1549.531192 -1557.827488 -1441.432726
96746    gdb_96747                 CN=C(C#C)OCC#N       3.24592    0.874980    0.695120   4.6935   77.70 -0.2732 -0.0429  0.2303  1532.1931  0.109515 -416.776115 -416.766423 -416.765479 -416.811619  33.106 -1544.641014 -1551.891253 -1560.188177 -1443.790905
96747    gdb_96748                 CN=C(C#N)OCC#N       3.34719    0.866350    0.694130   4.5285   72.18 -0.3031 -0.0685  0.2347  1511.5822  0.099052 -432.875358 -432.865989 -432.865045 -432.910664  31.240 -1458.312718 -1464.876462 -1472.580390 -1363.715736
96748    gdb_96749                 CN=C(C=O)NCC#C       3.98186    0.773520    0.653410   2.4020   81.56 -0.2346 -0.0706  0.1640  1645.2227  0.131951 -417.968207 -417.957815 -417.956871 -418.004639  35.725 -1664.837853 -1673.425941 -1682.908857 -1551.199110
96749    gdb_96750                 CN=C(C=O)NCC#N       4.00521    0.771140    0.652760   1.6693   76.08 -0.2498 -0.0839  0.1660  1612.9611  0.121660 -434.073660 -434.063649 -434.062705 -434.110021  33.619 -1582.406388 -1590.344377 -1599.234297 -1475.100467
96750    gdb_96751                 CN=C(C=O)OCC#C       3.99814    0.802650    0.674000   1.3781   76.62 -0.2478 -0.0772  0.1706  1590.9628  0.119753 -437.845183 -437.835118 -437.834173 -437.881383  34.188 -1599.910124 -1607.814855 -1616.704147 -1492.863364
96751    gdb_96752                 CN=C(C=O)OCC#N       4.00014    0.802930    0.674280   2.7200   71.27 -0.2637 -0.0908  0.1729  1557.5373  0.109399 -453.949573 -453.939869 -453.938924 -453.985609  32.164 -1516.811617 -1524.053699 -1532.349995 -1416.039319
96752    gdb_96753                 CN=C(C#N)NCC=O       3.06894    0.958590    0.766800   1.7757   75.70 -0.2490 -0.0521  0.1969  1422.8873  0.121721 -434.079284 -434.069291 -434.068346 -434.115200  33.721 -1585.935499 -1593.884783 -1602.774075 -1478.350336
96753    gdb_96754                 CN=C(C#C)OCC=O       3.31388    0.806740    0.654040   3.4598   76.87 -0.2607 -0.0356  0.2251  1630.2460  0.119340 -437.851084 -437.840845 -437.839901 -437.888205  34.226 -1603.613055 -1611.408599 -1620.298519 -1497.144230
96754    gdb_96755                 CN=C(C#N)OCC=O       3.40209    0.799540    0.652620   2.0575   71.43 -0.2748 -0.0604  0.2144  1609.6330  0.108943 -453.951766 -453.941888 -453.940944 -453.988381  32.335 -1518.187744 -1525.320639 -1533.617563 -1417.778774
96755    gdb_96756                 CN=C(C=O)NCC=O       3.43271    0.802020    0.703270   2.2216   76.07 -0.2335 -0.0783  0.1552  1568.8181  0.131701 -455.147080 -455.136598 -455.135654 -455.184594  34.804 -1640.406417 -1648.937402 -1658.420318 -1527.190616
96756    gdb_96757                 CN=C(C=O)OCC=O       4.04025    0.744860    0.633830   1.0851   70.37 -0.2556 -0.0840  0.1716  1659.7258  0.119164 -475.024530 -475.014249 -475.013305 -475.062449  33.278 -1575.776128 -1583.544689 -1592.434609 -1469.552032
96757    gdb_96758               CN=C1C(O)C(C)N1C       2.17317    1.448190    0.974250   2.8713   83.50 -0.2136  0.0352  0.2488  1287.6791  0.180141 -420.393855 -420.382937 -420.381992 -420.430771  37.715 -1931.250564 -1943.062793 -1954.917066 -1791.173612
96758    gdb_96759               CN=C1N(C)C2CC12O       2.41126    1.514030    1.071560   2.4645   79.72 -0.2094  0.0131  0.2225  1177.0796  0.157014 -419.150135 -419.140485 -419.139541 -419.184562  35.075 -1778.656690 -1789.487496 -1800.156404 -1650.388831
96759    gdb_96760               CN=C1C(O)C2CCN12       2.66006    1.508500    1.150970   2.1232   78.59 -0.2203  0.0062  0.2266  1122.9359  0.159094 -419.157137 -419.148263 -419.147319 -419.190856  32.603 -1783.050508 -1794.368261 -1805.037169 -1654.338372
96760    gdb_96761                 CN=C1C2OCC2N1C       2.81764    1.427250    1.086430   3.8028   79.62 -0.2170  0.0172  0.2342  1162.4834  0.158856 -419.157492 -419.148560 -419.147616 -419.191379  32.189 -1783.273274 -1794.554631 -1805.223539 -1654.666559
96761    gdb_96762               CN=C1C(=O)C=CN1C       2.23388    1.788830    1.005730   3.8736   81.84 -0.2152 -0.0732  0.1420  1154.5393  0.135360 -418.041742 -418.032514 -418.031570 -418.077081  32.014 -1710.981727 -1720.300236 -1729.783152 -1596.657117
96762    gdb_96763                CN=C1C(C)N=CN1C       2.25202    1.609710    1.004890   3.4342   84.30 -0.2148  0.0001  0.2149  1225.4456  0.170740 -399.347769 -399.337993 -399.337049 -399.382902  34.638 -1890.402865 -1902.043157 -1913.305061 -1755.840463
96763    gdb_96764               CN=C1N(C)CC11CO1       2.45913    1.402430    0.969070   3.4476   81.51 -0.2168  0.0203  0.2371  1254.0525  0.157373 -419.161895 -419.152173 -419.151229 -419.197512  33.804 -1786.036196 -1796.821821 -1807.490729 -1658.515072
96764    gdb_96765                CN=C1C(C)CN1C=O       2.28533    1.395960    0.920960   3.6247   82.27 -0.2468 -0.0216  0.2251  1290.4483  0.158239 -419.228084 -419.218494 -419.217550 -419.262994  33.911 -1827.570389 -1838.438845 -1849.107753 -1699.605616
96765    gdb_96766                CN=C1C(O)CN1C=N       2.29416    1.419670    0.918780   2.4672   80.19 -0.2317 -0.0170  0.2147  1259.9110  0.147048 -435.248796 -435.239273 -435.238329 -435.283655  33.620 -1691.963184 -1701.984503 -1712.060415 -1570.343783
96766    gdb_96767                CN=C1C(O)CN1C=O       2.32969    1.413390    0.922460   2.0323   74.90 -0.2555 -0.0317  0.2237  1235.2938  0.134621 -455.149518 -455.140141 -455.139196 -455.184298  32.669 -1641.936284 -1651.160667 -1660.642955 -1527.004873
96767    gdb_96768                CN=C1C(=O)CCN1C       2.15259    1.699120    0.976100   3.3524   82.98 -0.2127 -0.0549  0.1578  1217.9682  0.158537 -419.236644 -419.226913 -419.225969 -419.272470  33.658 -1832.941866 -1843.721843 -1854.390751 -1705.551892
96768    gdb_96769             CN=C1C(O)C2C(C)N12       2.36135    1.435600    1.252050   2.6537   78.32 -0.2314  0.0033  0.2347  1125.7550  0.158030 -419.154896 -419.145644 -419.144700 -419.188596  34.285 -1781.644261 -1792.724815 -1803.393723 -1652.920202
96769    gdb_96770              CN=C1C2C3N=CN1C23       3.80003    1.540250    1.326690   1.5329   75.24 -0.2359 -0.0285  0.2074   973.4440  0.125546 -396.875578 -396.868537 -396.867592 -396.907060  27.337 -1594.784003 -1604.586321 -1613.475614 -1484.672489
96770    gdb_96771             CN=C1N2C3CC1(O)C23       2.83239    1.591690    1.215470   1.1210   75.34 -0.2425  0.0200  0.2625  1052.1532  0.135575 -417.938275 -417.930305 -417.929361 -417.970639  30.579 -1646.055253 -1656.163168 -1665.646084 -1529.863804
96771    gdb_96772               CN=C1C2OCC3C2N13       3.29528    1.530630    1.315050   2.3853   74.38 -0.2313  0.0075  0.2388  1008.3849  0.137035 -417.951122 -417.943748 -417.942804 -417.983055  28.270 -1654.116862 -1664.598772 -1674.081688 -1537.654956
96772    gdb_96773             CN=C1C(O)C2(C)CN12       2.95549    1.274330    1.073960   4.0394   79.91 -0.2344  0.0059  0.2403  1205.2146  0.157323 -419.160299 -419.150817 -419.149873 -419.194294  34.822 -1785.034692 -1795.970919 -1806.639827 -1656.495748
96773    gdb_96774               CN=C1N2CC2C1(C)O       2.32199    1.513300    1.185970   1.5840   78.81 -0.2344  0.0056  0.2399  1141.8405  0.157200 -419.160169 -419.150735 -419.149791 -419.194011  34.930 -1784.953116 -1795.919463 -1806.588371 -1656.318163
96774    gdb_96775               CN=C1N2CC2C11CN1       2.47363    1.594570    1.108360   1.7276   80.89 -0.2389  0.0021  0.2410  1130.4495  0.147941 -398.052254 -398.043944 -398.043000 -398.085203  31.141 -1705.307163 -1716.090278 -1726.166190 -1582.745243
96775    gdb_96776               CN=C1N2CC2C11CO1       2.54745    1.561440    1.101810   2.9039   77.10 -0.2402 -0.0069  0.2332  1120.7946  0.134930 -417.928983 -417.920777 -417.919833 -417.961868  30.474 -1640.224440 -1650.184263 -1659.667179 -1524.359923
96776    gdb_96777              CN=C1C(C#N)C2CN12       1.98469    1.849230    1.092310   2.0236   76.47 -0.2580 -0.0138  0.2441  1103.1359  0.124083 -396.891054 -396.882756 -396.881812 -396.924250  30.137 -1604.495332 -1613.508872 -1622.398792 -1495.459369
96777    gdb_96778                CN=C1C2CC2N1C=O       2.34798    1.639330    1.049420   3.7886   78.74 -0.2474 -0.0155  0.2319  1136.5938  0.135402 -417.992443 -417.984035 -417.983091 -418.025777  30.766 -1680.046161 -1689.879227 -1699.362143 -1564.463396
96778    gdb_96779               CN=C1C2OC2C2CN12       3.19545    1.539060    1.200460   2.1816   75.57 -0.2370 -0.0095  0.2274  1045.5822  0.136702 -417.959171 -417.951693 -417.950749 -417.991176  28.824 -1659.167681 -1669.584331 -1679.067247 -1542.750957
96779    gdb_96780                CN=C1N2CC2CC1=O       2.80313    1.563700    1.087090   2.5741   77.44 -0.2260 -0.0732  0.1528  1106.7697  0.135585 -417.999002 -417.990718 -417.989773 -418.032842  30.393 -1684.161992 -1694.072870 -1703.555158 -1568.896747
96780    gdb_96781               CN=C1N2CC3C2C13O       2.78031    1.618570    1.179730   1.2996   75.63 -0.2307  0.0204  0.2511  1061.5477  0.135553 -417.921483 -417.913503 -417.912559 -417.953832  30.599 -1635.518122 -1645.619762 -1655.102678 -1519.317261
96781    gdb_96782               CN=C1C2OC3CN1C23       3.64829    1.475610    1.294780   2.3591   75.16 -0.2256 -0.0063  0.2192  1011.8094  0.136885 -417.926666 -417.919448 -417.918504 -417.958396  27.909 -1638.770501 -1649.350303 -1658.833219 -1522.181212
96782    gdb_96783               CN=C1C=CC(=O)N1C       3.25020    1.316580    0.948050   3.1412   82.89 -0.2430 -0.0753  0.1677  1210.5299  0.136130 -418.063300 -418.054445 -418.053501 -418.097084  31.560 -1724.509566 -1734.062136 -1743.545052 -1609.209180
96783    gdb_96784                 CN=C1C=CCN1C=O       1.98602    1.824470    0.962240   5.4011   82.04 -0.2293 -0.0392  0.1902  1193.0007  0.135783 -418.041287 -418.032621 -418.031677 -418.075234  30.817 -1710.696211 -1720.367379 -1729.850295 -1595.498108
96784    gdb_96785             CN=C1NC(=O)C(C)=C1       3.61593    1.122060    0.865530   1.2010   84.11 -0.2525 -0.0674  0.1851  1320.5912  0.135418 -418.074500 -418.065316 -418.064372 -418.109324  32.408 -1731.537667 -1740.883786 -1750.366702 -1616.889890
96785    gdb_96786             CN=C1C=C(C(=O)N1)N       3.76390    1.134150    0.876790   1.1534   82.49 -0.2175 -0.0518  0.1657  1275.4457  0.124884 -434.130010 -434.121190 -434.120245 -434.163877  32.315 -1617.766520 -1626.451872 -1635.341165 -1508.895591
96786    gdb_96787               CC1=CC(=NC)OC1=O       3.67514    1.154260    0.887970   2.4320   80.54 -0.2680 -0.0784  0.1896  1282.5172  0.123294 -437.953575 -437.944825 -437.943881 -437.987456  30.904 -1667.927080 -1676.656985 -1685.546905 -1559.425126
96787    gdb_96788             CN=C1OC(=O)C(N)=C1       3.80271    1.171090    0.900600   3.1580   78.82 -0.2304 -0.0624  0.1680  1236.2753  0.112679 -454.009028 -454.000575 -453.999630 -454.042159  30.912 -1554.120165 -1562.147260 -1570.443556 -1451.524953
96788    gdb_96789              CN=C1NC(=N)C2NC12       2.99224    1.386830    1.012480   1.0688   79.64 -0.2370 -0.0111  0.2259  1166.8415  0.137716 -414.181337 -414.173207 -414.172263 -414.214325  30.548 -1637.703736 -1647.710622 -1657.193538 -1521.543663
96789    gdb_96790              CN=C1NC(=N)C2OC12       3.05465    1.383500    1.014770   2.6761   75.89 -0.2477 -0.0249  0.2228  1149.0944  0.124911 -434.061791 -434.053746 -434.052802 -434.094768  29.802 -1574.958484 -1584.130155 -1593.020075 -1465.529072
96790    gdb_96791              CN=C1NC(=O)C2CC12       2.93518    1.387930    1.012940   1.3009   77.38 -0.2477 -0.0168  0.2309  1165.3414  0.137160 -418.050157 -418.042042 -418.041098 -418.083432  30.211 -1716.262215 -1726.279142 -1735.762058 -1600.642427
96791    gdb_96792              CN=C1NC(=O)C2CN12       3.02965    1.423660    1.038460   1.4559   73.69 -0.2522 -0.0232  0.2290  1126.5770  0.125292 -434.085439 -434.077482 -434.076538 -434.118445  29.283 -1589.797817 -1599.024709 -1607.914629 -1480.386602
96792    gdb_96793              CN=C1NC(=O)C2NC12       3.00122    1.386000    1.012960   1.7231   74.03 -0.2493 -0.0235  0.2258  1148.0953  0.125632 -434.083269 -434.075305 -434.074361 -434.116298  29.473 -1588.436122 -1597.658622 -1606.548542 -1479.039341
96793    gdb_96794              CN=C1NC(=O)C2OC12       3.05911    1.382890    1.014730   2.0433   70.27 -0.2621 -0.0380  0.2241  1130.8864  0.112820 -453.962416 -453.954544 -453.953600 -453.995390  28.738 -1524.870715 -1533.262393 -1541.559317 -1422.176985
96794    gdb_96795              CN=C1NC(=O)N2CC12       3.20212    1.363550    1.021560   2.6067   73.83 -0.2579 -0.0192  0.2387  1141.2191  0.125439 -434.090227 -434.082289 -434.081344 -434.123228  29.230 -1592.802330 -1602.041145 -1610.930437 -1483.387978
96795    gdb_96796              CN=C1OC(=O)C2CC12       2.94068    1.432810    1.038230   2.7336   73.56 -0.2624 -0.0201  0.2424  1133.9087  0.124709 -437.926032 -437.918182 -437.917237 -437.958778  29.058 -1650.643599 -1659.938263 -1668.827555 -1541.429423
96796    gdb_96797              CN=C1OC(=O)C2NC12       2.99612    1.436840    1.040170   3.3124   70.09 -0.2650 -0.0285  0.2364  1114.7662  0.113050 -453.957970 -453.950218 -453.949274 -453.990708  28.346 -1522.080810 -1530.547789 -1538.844713 -1419.238988
96797    gdb_96798              CN=C1OC(=O)C2OC12       3.04762    1.437830    1.043880   2.3300   66.32 -0.2782 -0.0445  0.2336  1095.8833  0.100267 -473.836530 -473.828891 -473.827947 -473.869164  27.575 -1458.147056 -1465.796391 -1473.500319 -1361.977537
96798    gdb_96799              CN=C1OC(=O)N2CC12       3.19609    1.410340    1.047510   2.9541   69.82 -0.2739 -0.0236  0.2503  1109.2767  0.112884 -453.964451 -453.956731 -453.955786 -453.997139  28.089 -1526.147696 -1534.634755 -1542.931052 -1423.274498
96799    gdb_96800               CC1=CC(=O)NC1=NC       2.30246    1.491220    0.915320   2.0911   82.08 -0.2544 -0.0698  0.1846  1245.9739  0.135313 -418.074729 -418.065474 -418.064530 -418.110207  32.439 -1731.681367 -1740.982932 -1750.465848 -1617.443981
96800    gdb_96801             CN=C1C(=CC(=O)N1)N       2.45360    1.475020    0.926890   3.5830   79.42 -0.2237 -0.0511  0.1726  1206.6091  0.124614 -434.133825 -434.124765 -434.123821 -434.168321  32.527 -1620.160467 -1628.695217 -1637.585137 -1511.684241
96801    gdb_96802               CC1=CC(=O)OC1=NC       2.28300    1.548950    0.933410   3.1892   78.94 -0.2702 -0.0790  0.1913  1216.2184  0.123304 -437.954136 -437.945391 -437.944447 -437.988052  30.900 -1668.279112 -1677.012155 -1685.902075 -1559.799121
96802    gdb_96803             CN=C1C(=CC(=O)O1)N       2.43086    1.532080    0.945260   4.9736   76.15 -0.2396 -0.0578  0.1817  1176.6446  0.112290 -454.014711 -454.005832 -454.004888 -454.049449  31.112 -1557.686298 -1565.446075 -1573.742999 -1456.099494
96803    gdb_96804                CN=C1NC(=N)OC1C       2.41626    1.435970    0.950380   1.0604   78.37 -0.2407  0.0048  0.2455  1241.7568  0.147644 -435.308539 -435.299326 -435.298382 -435.343076  33.075 -1729.452455 -1739.668301 -1749.744213 -1607.630995
96804    gdb_96805                CN=C1NC(=O)CC1C       2.20499    1.444810    0.910540   1.2392   80.11 -0.2466 -0.0061  0.2405  1287.0327  0.159375 -419.274065 -419.264760 -419.263815 -419.309016  33.529 -1856.423881 -1867.471177 -1878.139457 -1728.484836
96805    gdb_96806                CN=C1NC(=O)CC1O       2.32882    1.429780    0.918200   2.3279   73.20 -0.2563 -0.0145  0.2417  1234.8641  0.136107 -455.198131 -455.189313 -455.188369 -455.232258  31.985 -1672.441379 -1682.016539 -1691.499455 -1557.100205
96806    gdb_96807                CN=C1NC(=O)CN1C       2.32822    1.470130    0.917860   1.2786   78.45 -0.2183 -0.0023  0.2160  1255.8147  0.147538 -435.320691 -435.311155 -435.310211 -435.355937  33.006 -1737.077944 -1747.091105 -1757.167017 -1615.701388
96807    gdb_96808                CN=C1NC(=O)NC1C       2.36874    1.427730    0.946170   1.6643   76.31 -0.2422  0.0057  0.2479  1241.7380  0.147712 -435.336062 -435.326533 -435.325589 -435.371460  33.632 -1746.723385 -1756.740938 -1766.816850 -1625.442210
96808    gdb_96809                CN=C1NC(=O)OC1C       2.43033    1.431770    0.951230   2.7696   72.49 -0.2611 -0.0062  0.2549  1220.9125  0.135648 -455.214027 -455.204974 -455.204030 -455.248761  31.894 -1682.416262 -1691.843958 -1701.326874 -1567.455986
96809    gdb_96810                CN=C1OC(=O)CC1C       2.18530    1.502290    0.925810   2.5608   75.84 -0.2612 -0.0085  0.2527  1258.0420  0.146851 -439.149214 -439.140144 -439.139199 -439.183654  32.451 -1790.349693 -1800.655901 -1810.731185 -1668.827555
96810    gdb_96811                CN=C1OC(=O)CC1N       2.20077    1.507940    0.928980   2.1100   72.11 -0.2575 -0.0123  0.2451  1230.8475  0.136089 -455.191771 -455.182799 -455.181854 -455.226039  32.000 -1668.450422 -1677.928946 -1687.411234 -1553.197727
96811    gdb_96812                CN=C1OC(=O)CC1O       2.29292    1.497010    0.939130   1.6283   68.72 -0.2733 -0.0183  0.2549  1201.0430  0.123418 -475.072180 -475.063521 -475.062576 -475.106076  30.995 -1605.676932 -1614.463313 -1623.352605 -1496.928367
96812    gdb_96813                CN=C1OC(=O)NC1C       2.32468    1.486930    0.952980   3.3440   72.60 -0.2638  0.0024  0.2663  1219.9793  0.135602 -455.212304 -455.203188 -455.202244 -455.246940  32.136 -1681.335064 -1690.723227 -1700.206143 -1566.313292
96813    gdb_96814                CN=C1OC(=O)OC1C       2.40647    1.479950    0.967910   3.2944   68.74 -0.2768 -0.0095  0.2673  1194.5630  0.123337 -475.088492 -475.079764 -475.078820 -475.122607  30.544 -1615.912859 -1624.655942 -1633.545862 -1507.301718
96814    gdb_96815               CN=C1NC(=O)CC=C1       2.74984    1.374960    0.927100   1.2654   82.01 -0.2462 -0.0409  0.2053  1226.9451  0.137125 -418.069659 -418.061344 -418.060400 -418.103046  30.670 -1728.499896 -1738.391320 -1747.874236 -1612.950389
96815    gdb_96816               CN=C1C=CCC(=O)O1       2.77021    1.414650    0.947240   2.7662   78.69 -0.2579 -0.0455  0.2124  1196.5678  0.123881 -437.940237 -437.931793 -437.930849 -437.974656  29.922 -1659.557365 -1668.479288 -1677.369208 -1551.393011
96816    gdb_96817                CN=C1NC(C#C)C1O       3.17183    1.073550    0.912060   3.2248   79.05 -0.2312  0.0198  0.2510  1307.8917  0.133128 -417.949424 -417.939493 -417.938549 -417.984806  35.035 -1653.051351 -1661.928721 -1671.411637 -1538.753724
96817    gdb_96818                CN=C1NC(C#N)C1N       3.18099    1.066020    0.898930   3.6843   77.23 -0.2421  0.0100  0.2521  1309.7575  0.135609 -414.176551 -414.166839 -414.165895 -414.211742  33.842 -1634.700478 -1643.714645 -1653.197561 -1519.922807
96818    gdb_96819                CN=C1NC(C#N)C1O       3.14265    1.081830    0.917420   3.9777   73.77 -0.2498  0.0023  0.2521  1279.4965  0.122818 -434.054921 -434.045356 -434.044412 -434.090073  33.029 -1570.647497 -1578.865355 -1587.755275 -1462.582917
96819    gdb_96820                CN=C1OC(C#C)C1C       2.99280    1.110920    0.930600   1.8994   81.98 -0.2513  0.0113  0.2626  1313.2063  0.145056 -401.911245 -401.901506 -401.900562 -401.946375  34.535 -1777.697856 -1787.584888 -1797.660800 -1656.864723
96820    gdb_96821                CN=C1OC(C#C)C1N       2.86465    1.145940    0.962570   0.8307   78.22 -0.2422  0.0118  0.2540  1271.4366  0.134280 -417.954009 -417.944391 -417.943447 -417.988982  34.088 -1655.928480 -1665.002260 -1674.485176 -1541.374202
96821    gdb_96822                CN=C1OC(C#C)C1O       2.84782    1.162850    0.985880   1.9328   74.67 -0.2570  0.0038  0.2608  1238.9186  0.121569 -437.832458 -437.823063 -437.822119 -437.867203  33.177 -1591.925072 -1600.250234 -1609.140154 -1483.965286
96822    gdb_96823                CN=C1OC(C#N)C1C       3.00364    1.116840    0.935730   2.8862   76.62 -0.2681 -0.0097  0.2584  1284.5301  0.134635 -418.015061 -418.005666 -418.004721 -418.049957  32.579 -1694.239159 -1703.452874 -1712.935163 -1579.636563
96823    gdb_96824                CN=C1OC(C#N)C1N       2.85685    1.154540    0.967320   3.2203   73.00 -0.2594 -0.0075  0.2519  1244.5609  0.123778 -434.057811 -434.048507 -434.047563 -434.092600  32.227 -1572.460998 -1580.842636 -1589.732556 -1464.168632
96824    gdb_96825                CN=C1OC(C#N)C1O       2.83709    1.171050    0.988580   2.5298   69.51 -0.2759 -0.0158  0.2601  1213.7975  0.111078 -453.935327 -453.926256 -453.925312 -453.969900  31.274 -1507.872124 -1515.511419 -1523.808343 -1406.181781
96825    gdb_96826               CN=C1NC(C)(C)C1O       2.59055    1.193530    1.016600   2.5970   82.48 -0.2302  0.0273  0.2575  1304.5781  0.179749 -420.403911 -420.393291 -420.392346 -420.439388  38.549 -1937.560794 -1949.560021 -1961.414294 -1796.580857
96826    gdb_96827               CN=C1OC(C)(C)C1C       2.43648    1.222110    1.010760   2.4520   85.81 -0.2412  0.0362  0.2774  1334.4678  0.191385 -404.366953 -404.356359 -404.355414 -404.402421  38.460 -2062.973488 -2075.878211 -2088.325479 -1915.610529
96827    gdb_96828               CN=C1OC(C)(C)C1N       2.47302    1.223670    1.017460   1.3376   82.30 -0.2372  0.0274  0.2646  1307.6172  0.180408 -420.411086 -420.400434 -420.399490 -420.446738  38.179 -1942.063171 -1954.042318 -1965.897218 -1801.193048
96828    gdb_96829               CN=C1OC(C)(C)C1O       2.53762    1.232220    1.031690   1.2710   78.72 -0.2531  0.0201  0.2732  1277.4169  0.167495 -440.290327 -440.279777 -440.278832 -440.325964  37.414 -1878.556751 -1889.711351 -1900.972627 -1744.414779
96829    gdb_96830              CC1(C=CC(=NC)O1)C       3.71466    1.040660    0.992720   3.5200   87.56 -0.2287 -0.0274  0.2012  1327.0197  0.169216 -403.179072 -403.169612 -403.168668 -403.213047  35.317 -1945.419090 -1957.258302 -1968.520206 -1810.490222
96830    gdb_96831              CN=C1CC(C)(O1)C#C       3.24493    1.032920    0.948620   2.1441   82.40 -0.2502  0.0166  0.2668  1328.1119  0.144403 -401.915469 -401.905796 -401.904851 -401.950240  35.110 -1780.348455 -1790.276902 -1800.352186 -1659.290046
96831    gdb_96832              CN=C1CC(C)(O1)C#N       3.26922    1.033760    0.951490   3.2274   77.05 -0.2671 -0.0029  0.2642  1302.7801  0.133999 -418.019787 -418.010448 -418.009504 -418.054348  33.137 -1697.204767 -1706.453622 -1715.936538 -1582.391955
96832    gdb_96833              CN=C1CC(C)(O1)C=O       3.85652    0.932780    0.900850   0.9397   76.72 -0.2547 -0.0441  0.2106  1366.2486  0.144230 -439.095403 -439.085653 -439.084709 -439.130796  34.090 -1756.582806 -1766.462308 -1776.538220 -1635.658684
96833    gdb_96834             CC1=CC(=O)C(=NC)N1       3.37150    1.214040    0.902560   4.4049   83.27 -0.2188 -0.0684  0.1504  1277.3025  0.134790 -418.055438 -418.046067 -418.045122 -418.090397  33.075 -1719.576090 -1728.804865 -1738.287154 -1605.013027
96834    gdb_96835                CN=C1NC(C)=NC1C       2.31655    1.398170    0.923830   3.4036   84.65 -0.2209  0.0031  0.2240  1316.9127  0.169956 -399.370061 -399.360062 -399.359118 -399.405078  35.719 -1904.391296 -1915.891654 -1927.153558 -1769.756103
96835    gdb_96836              CN=C1CC(=O)C(C)O1       3.23854    1.153090    0.893910   1.4217   75.81 -0.2462 -0.0396  0.2066  1303.0146  0.145464 -439.125903 -439.116432 -439.115488 -439.162079  33.089 -1775.721831 -1785.776407 -1795.852319 -1655.289048
96836    gdb_96837              CN=C1CC(C)C(=O)N1       3.29462    1.117980    0.867140   0.8909   80.48 -0.2470 -0.0063  0.2406  1350.4589  0.159488 -419.273942 -419.264677 -419.263732 -419.308621  33.494 -1856.346697 -1867.419093 -1878.087374 -1728.236970
96837    gdb_96838              CN=C1CC(C)C(=O)O1       3.39224    1.136430    0.880970   2.3974   76.21 -0.2610 -0.0089  0.2521  1321.6751  0.146879 -439.149125 -439.140043 -439.139098 -439.183598  32.441 -1790.293845 -1800.592522 -1810.667807 -1668.792415
96838    gdb_96839              CN=C1CC(N)C(=O)O1       3.42592    1.139980    0.883020   1.1795   72.58 -0.2560 -0.0136  0.2424  1291.7127  0.136079 -455.190991 -455.182023 -455.181079 -455.225259  32.016 -1667.960965 -1677.441999 -1686.924915 -1552.708270
96839    gdb_96840              CN=C1CC(O)C(=O)N1       3.46498    1.118620    0.871480   1.8232   73.36 -0.2553 -0.0160  0.2393  1294.6669  0.135995 -455.195912 -455.187049 -455.186104 -455.230093  32.067 -1671.048937 -1680.595859 -1690.078147 -1555.741648
96840    gdb_96841              CN=C1CC(O)C(=O)O1       3.53261    1.142260    0.888610   1.2703   69.01 -0.2698 -0.0198  0.2500  1262.8977  0.123293 -475.069898 -475.061185 -475.060241 -475.103843  31.110 -1604.244956 -1612.997452 -1621.887372 -1495.527139
96841    gdb_96842              CN=C1CN(C(=O)N1)C       3.59747    1.123480    0.870180   1.2795   77.68 -0.2358  0.0053  0.2410  1323.4808  0.147825 -435.329579 -435.320070 -435.319126 -435.364567  32.959 -1742.655244 -1752.685348 -1762.761260 -1621.116791
96842    gdb_96843              CN=C1CN(C(=O)O1)C       3.64751    1.146370    0.886750   3.1383   73.69 -0.2561  0.0026  0.2586  1293.5742  0.135622 -455.205870 -455.196673 -455.195729 -455.240664  31.511 -1677.297672 -1686.635005 -1696.117921 -1562.375046
96843    gdb_96844              CN=C1NC(=N)C(C)O1       3.33139    1.180560    0.915980   0.2453   79.59 -0.2339  0.0096  0.2435  1286.3594  0.147784 -435.306397 -435.297158 -435.296214 -435.341187  33.047 -1728.108330 -1738.307862 -1748.383774 -1606.445630
96844    gdb_96845              CN=C1NC(=O)C(C)O1       3.33551    1.182920    0.918190   1.5637   74.24 -0.2474 -0.0050  0.2424  1264.5771  0.135731 -455.209188 -455.200168 -455.199224 -455.243712  31.922 -1679.379746 -1688.828149 -1698.311065 -1564.287693
96845    gdb_96846              CN=C1NC(C)C(=O)N1       3.11249    1.187370    0.931290   1.1632   77.61 -0.2257 -0.0020  0.2236  1279.1206  0.148021 -435.327458 -435.318217 -435.317273 -435.361867  33.348 -1741.324297 -1751.522574 -1761.598486 -1619.422516
96846    gdb_96847              CN=C1OC(C)C(C)=C1       3.25236    1.126890    0.883440   3.3857   88.95 -0.2249 -0.0176  0.2073  1371.5421  0.169509 -403.187408 -403.177654 -403.176709 -403.222486  35.012 -1950.650005 -1962.304729 -1973.566006 -1816.413279
96847    gdb_96848              CN=C1OC(C)C(N)=C1       3.30326    1.142290    0.892470   4.8085   86.02 -0.2032  0.0044  0.2076  1329.8025  0.158858 -419.239688 -419.230145 -419.229201 -419.274636  34.895 -1834.852004 -1845.749953 -1856.418861 -1706.911076
96848    gdb_96849               CN=C1CC(C)C(C)O1       3.23878    1.088350    0.899470   2.8756   85.67 -0.2374  0.0382  0.2755  1392.7425  0.193514 -404.382393 -404.372444 -404.371500 -404.418099  36.357 -2072.662227 -2085.971693 -2098.419589 -1925.448616
96849    gdb_96850               CN=C1CC(O)C(C)O1       3.36645    1.091710    0.905320   2.2369   78.47 -0.2412  0.0328  0.2739  1335.0107  0.169801 -440.305617 -440.295815 -440.294871 -440.341408  35.255 -1888.151363 -1899.775340 -1911.037244 -1754.106028
96850    gdb_96851               CN=C1NC(C)C1(C)O       2.41037    1.266330    1.023590   2.1623   82.43 -0.2265  0.0288  0.2553  1294.4583  0.179758 -420.404715 -420.393949 -420.393004 -420.440869  38.634 -1938.065312 -1949.972922 -1961.827195 -1797.510198
96851    gdb_96852               CN=C1OC(C)C1(C)C       2.24444    1.311200    1.055210   2.2285   85.63 -0.2430  0.0386  0.2816  1302.4617  0.191467 -404.363290 -404.352590 -404.351646 -404.398982  38.425 -2060.674923 -2073.513129 -2085.961025 -1913.452526
96852    gdb_96853               CN=C1OC(C)C1(C)O       2.33486    1.309620    1.050690   1.2905   78.57 -0.2496  0.0254  0.2750  1263.3811  0.167737 -440.288778 -440.278296 -440.277351 -440.324267  37.322 -1877.584739 -1888.782010 -1900.043286 -1743.349896
96853    gdb_96854               CN=C1NC(C)C11CO1       2.49056    1.340090    0.964940   3.0875   80.39 -0.2301  0.0126  0.2426  1273.4019  0.157497 -419.172445 -419.162964 -419.162020 -419.207002  34.268 -1792.656416 -1803.593270 -1814.262178 -1664.470133
96854    gdb_96855               CN=C1OC(C)C11CC1       2.37480    1.393280    0.996910   2.3650   83.70 -0.2392  0.0319  0.2711  1269.8399  0.169581 -403.139242 -403.129761 -403.128816 -403.173722  34.521 -1920.425406 -1932.251441 -1943.512717 -1785.813430
96855    gdb_96856               CN=C1OC(C)C11CN1       2.40464    1.399740    0.993400   1.3316   80.24 -0.2440  0.0184  0.2624  1250.4023  0.158408 -419.180506 -419.171157 -419.170213 -419.214985  33.584 -1797.714766 -1808.734452 -1819.403360 -1669.479537
96856    gdb_96857               CN=C1OC(C)C11CO1       2.44236    1.383300    0.987950   2.6428   76.56 -0.2532  0.0075  0.2607  1240.9189  0.145439 -439.057386 -439.048143 -439.047199 -439.091796  32.904 -1732.726797 -1742.924445 -1753.000357 -1611.185833
96857    gdb_96858                CN=C1OC(C)C1C#C       2.37714    1.305400    0.945800   2.0842   81.45 -0.2510  0.0228  0.2737  1286.7836  0.144937 -401.913808 -401.904074 -401.903130 -401.948897  34.615 -1779.306162 -1789.196331 -1799.272243 -1658.447301
96858    gdb_96859                CN=C1OC(C)C1C#N       2.41670    1.305650    0.950690   3.9490   76.43 -0.2686  0.0031  0.2717  1259.9782  0.134667 -418.019499 -418.010154 -418.009210 -418.054302  32.546 -1697.024044 -1706.269135 -1715.752051 -1582.363090
96859    gdb_96860                CN=C1CC(C)N1C=O       2.26063    1.424570    0.939420   3.8417   82.16 -0.2457 -0.0210  0.2247  1277.4782  0.158117 -419.229955 -419.220480 -419.219536 -419.264560  33.970 -1828.744459 -1839.685078 -1850.353986 -1700.588296
96860    gdb_96861                CN=C1OC(C)C1C=O       2.70571    1.196020    0.921630   1.5908   76.22 -0.2525 -0.0357  0.2167  1297.2366  0.144936 -439.091753 -439.082067 -439.081123 -439.127175  33.428 -1754.292398 -1764.212061 -1774.287973 -1633.386474
96861    gdb_96862               CN=C1NC(C)C2OC12       3.02037    1.315940    1.024860   3.3774   79.23 -0.2233  0.0188  0.2422  1210.5083  0.159166 -419.201941 -419.193112 -419.192168 -419.235368  32.971 -1811.165422 -1822.511412 -1833.180320 -1682.270053
96862    gdb_96863               CN=C1OC(C)C2CC12       2.87534    1.347520    1.019540   2.8357   82.97 -0.2376  0.0310  0.2686  1231.1116  0.171170 -403.162276 -403.153490 -403.152545 -403.195797  33.077 -1934.879448 -1947.141602 -1958.402878 -1799.665692
96863    gdb_96864               CN=C1OC(C)C2CN12       2.93335    1.382830    1.049390   3.7420   79.10 -0.2418  0.0331  0.2749  1192.1808  0.159314 -419.198922 -419.190223 -419.189278 -419.232549  32.151 -1809.270972 -1820.698538 -1831.366819 -1680.501105
96864    gdb_96865               CN=C1OC(C)C2NC12       2.97739    1.347170    1.029530   3.2417   79.70 -0.2357  0.0217  0.2574  1206.3954  0.159710 -419.199919 -419.191265 -419.190321 -419.233410  32.260 -1809.896598 -1821.352403 -1832.021311 -1681.041390
96865    gdb_96866               CN=C1OC(C)C2OC12       3.04186    1.348740    1.035820   2.8653   75.86 -0.2486  0.0078  0.2565  1185.4897  0.146914 -439.082062 -439.073500 -439.072555 -439.115537  31.484 -1748.211209 -1758.836191 -1768.911475 -1626.083524
96866    gdb_96867                CN=C1OC(C)C=C1C       2.14300    1.494800    0.939170   2.5418   87.48 -0.2281 -0.0168  0.2114  1308.1589  0.169503 -403.188387 -403.178552 -403.177608 -403.223820  35.047 -1951.264336 -1962.868232 -1974.130136 -1817.250376
96867    gdb_96868                CN=C1NC(C)CC1=O       2.83078    1.262670    0.984080   3.4672   81.91 -0.2172 -0.0561  0.1611  1260.0425  0.158861 -419.241415 -419.232066 -419.231122 -419.276178  34.012 -1835.935712 -1846.955397 -1857.624305 -1707.878695
96868    gdb_96869                CN=C1OC(C)CC1=O       2.22558    1.463290    0.916800   4.2668   77.89 -0.2468 -0.0612  0.1856  1277.7332  0.146022 -439.121101 -439.111854 -439.110910 -439.155989  32.823 -1772.708532 -1782.903671 -1792.979583 -1651.467519
96869    gdb_96870                CN=C1OC(C)OC1=N       2.37973    1.486660    0.965300   3.9949   75.74 -0.2622 -0.0347  0.2275  1222.1473  0.134914 -455.172133 -455.163131 -455.162187 -455.206782  31.787 -1656.127400 -1665.587099 -1675.070015 -1541.113786
96870    gdb_96871                CN=C1OC(C)OC1=O       3.20574    1.290610    0.977080   2.3765   70.49 -0.2535 -0.0561  0.1974  1201.0553  0.123078 -475.070953 -475.062244 -475.061299 -475.104919  30.845 -1604.906978 -1613.661984 -1622.551276 -1496.202339
96871    gdb_96872                 CN=C1OC(C)CC1C       2.21494    1.385050    1.028580   2.6643   85.04 -0.2377  0.0344  0.2721  1292.3086  0.193554 -404.382334 -404.372256 -404.371312 -404.418213  36.318 -2072.625204 -2085.853721 -2098.301617 -1925.520152
96872    gdb_96873                 CN=C1OC(C)CC1O       2.40912    1.371270    1.081900   1.5689   78.15 -0.2467  0.0202  0.2669  1218.3207  0.170523 -440.308315 -440.298788 -440.297844 -440.343252  34.704 -1889.844382 -1901.640924 -1912.902828 -1755.263155
96873    gdb_96874                 CN=C1OC(C)OC1C       2.24262    1.431400    0.942340   1.4401   79.01 -0.2495  0.0284  0.2778  1301.6093  0.169143 -440.314123 -440.304272 -440.303328 -440.349495  34.965 -1893.488955 -1905.082183 -1916.344088 -1759.180693
96874    gdb_96875                CN=C1OC(C)CC=C1       3.20388    1.164010    0.882150   3.2228   88.30 -0.2331 -0.0305  0.2026  1358.0793  0.170623 -403.171321 -403.162162 -403.161217 -403.205496  33.911 -1940.555267 -1952.583360 -1963.844636 -1805.751901
96875    gdb_96876                CN=C1CC(O1)C#CC       4.46422    0.711060    0.669200   2.7014   86.27 -0.2466  0.0189  0.2655  1743.1989  0.145272 -401.920810 -401.910705 -401.909761 -401.958467  34.081 -1783.699980 -1793.357344 -1803.433256 -1664.452562
96876    gdb_96877       C[NH+]=C1CC(N1)C([O-])=O       4.09622    0.932500    0.819040   6.6385   71.72 -0.2338  0.0129  0.2467  1387.8036  0.135897 -455.171045 -455.161890 -455.160946 -455.206003  32.113 -1655.444671 -1664.808360 -1674.291276 -1540.624956
96877    gdb_96878              CN=C1CC(O1)C(C)=O       4.31378    0.910410    0.830540   3.6630   76.51 -0.2484 -0.0280  0.2203  1434.0536  0.144756 -439.097267 -439.087452 -439.086508 -439.133518  33.564 -1757.752483 -1767.591197 -1777.667109 -1637.366764
96878    gdb_96879              CN=C1CC(O1)C(N)=O       4.12028    0.952820    0.840760   2.3017   72.13 -0.2483  0.0162  0.2646  1366.2197  0.135000 -455.175011 -455.165649 -455.164705 -455.210273  32.954 -1657.933371 -1667.167166 -1676.650082 -1543.304420
96879    gdb_96880               CN=C1CC(O1)C(C)C       3.21867    0.935290    0.895460   2.3197   85.64 -0.2444  0.0340  0.2783  1467.2936  0.192371 -404.357984 -404.347644 -404.346699 -404.394063  37.101 -2057.345360 -2070.409470 -2082.856738 -1910.365809
96880    gdb_96881               CN=C1CC(O1)C(C)O       3.34161    0.964670    0.913050   2.1052   78.67 -0.2514  0.0296  0.2810  1399.1098  0.169062 -440.286473 -440.276556 -440.275612 -440.321870  35.659 -1876.138331 -1887.690144 -1898.952048 -1741.845757
96881    gdb_96882               CN=C1CC(O1)C1CC1       4.99541    0.822510    0.745480   2.5486   83.94 -0.2433  0.0362  0.2795  1569.2259  0.170381 -403.134516 -403.125294 -403.124350 -403.169524  33.362 -1917.459799 -1929.448358 -1940.710262 -1783.179148
96882    gdb_96883               CN=C1CC(O1)C1CN1       3.55039    1.034300    0.919350   1.9167   78.64 -0.2504  0.0247  0.2751  1333.1632  0.159497 -419.173954 -419.165026 -419.164082 -419.208457  32.155 -1793.603327 -1804.887194 -1815.556102 -1665.383158
96883    gdb_96884               CN=C1CC(O1)C1CO1       3.47970    1.068140    0.958240   2.8976   75.16 -0.2501  0.0315  0.2817  1286.1441  0.146611 -439.054516 -439.045680 -439.044736 -439.089096  31.381 -1730.925846 -1741.378891 -1751.454803 -1609.491559
96884    gdb_96885                CN=C1NC(C=O)C1O       2.46758    1.289830    1.057270   1.4821   71.96 -0.2416 -0.0353  0.2063  1192.4927  0.133757 -455.131353 -455.121708 -455.120763 -455.166857  33.190 -1630.537583 -1639.593793 -1649.076082 -1516.060489
96885    gdb_96886                CN=C1OC(C=O)C1C       2.59278    1.214830    0.996720   3.0382   76.04 -0.2528 -0.0406  0.2122  1259.3166  0.144988 -439.086724 -439.077032 -439.076088 -439.122197  33.320 -1751.136656 -1761.052553 -1771.128465 -1630.262734
96886    gdb_96887                CN=C1OC(C=O)C1O       2.71424    1.254500    1.105090   2.6409   69.17 -0.2579 -0.0648  0.1931  1158.9352  0.121727 -475.008858 -474.999558 -474.998614 -475.044197  31.801 -1565.941807 -1574.325955 -1583.215875 -1458.098738
96887    gdb_96888               CN=C1OC(C=C1)C#C       3.35546    1.135790    0.919630   2.4154   82.54 -0.2414 -0.0323  0.2091  1266.4087  0.122830 -400.726465 -400.717760 -400.716816 -400.760785  31.342 -1662.089363 -1670.848134 -1679.738054 -1554.118910
96888    gdb_96889                CN=C1CC(CC#C)O1       3.73012    0.874320    0.744820   1.9441   81.59 -0.2492  0.0282  0.2774  1521.0430  0.145318 -401.912124 -401.902580 -401.901636 -401.947448  33.925 -1778.249437 -1788.258833 -1798.334745 -1657.538041
96889    gdb_96890                CN=C1CC(CC#N)O1       3.76110    0.873160    0.745490   3.6083   76.60 -0.2631  0.0146  0.2777  1491.4399  0.135072 -418.018821 -418.009658 -418.008714 -418.053938  31.848 -1696.598593 -1705.957890 -1715.440806 -1582.134677
96890    gdb_96891                CN=C1CC(CC=O)O1       4.24941    0.777760    0.687880   1.3939   76.83 -0.2549 -0.0328  0.2221  1607.1879  0.145252 -439.089794 -439.080218 -439.079274 -439.125854  32.784 -1753.063108 -1763.051796 -1773.127708 -1632.557535
96891    gdb_96892             CN=C1OC2(C)C(C)C12       2.63107    1.286860    1.053210   2.4851   83.77 -0.2431  0.0271  0.2702  1255.8261  0.168824 -403.130754 -403.121113 -403.120169 -403.165157  35.240 -1915.099110 -1926.824743 -1938.086647 -1780.438816
96892    gdb_96893             CN=C1OC2(C)C(O)C12       2.72436    1.288430    1.070070   2.4458   76.42 -0.2424  0.0191  0.2615  1203.7927  0.145470 -439.053057 -439.043889 -439.042945 -439.086907  33.761 -1730.010310 -1740.255022 -1750.330934 -1608.117942
96893    gdb_96894               CN=C1NC2(C)CC12O       2.66468    1.307040    1.047650   2.6041   80.70 -0.2140  0.0187  0.2327  1226.3739  0.157188 -419.166151 -419.156531 -419.155587 -419.200472  35.445 -1788.706874 -1799.556505 -1810.225413 -1660.372499
96894    gdb_96895               CN=C1OC2(C)CC12C       2.63423    1.315120    1.053020   2.4181   83.78 -0.2430  0.0300  0.2730  1249.6619  0.168455 -403.133808 -403.123988 -403.123044 -403.168384  35.681 -1917.015522 -1928.628831 -1939.890735 -1782.463787
96895    gdb_96896               CN=C1OC2(C)CC12N       2.68479    1.315450    1.057770   1.3878   80.31 -0.2337  0.0268  0.2605  1223.7635  0.157830 -419.178906 -419.169318 -419.168374 -419.213171  35.161 -1796.710752 -1807.580463 -1818.249371 -1668.341236
96896    gdb_96897               CN=C1OC2(C)CC12O       2.73372    1.309760    1.059320   1.9873   76.74 -0.2450  0.0236  0.2685  1206.2935  0.144760 -439.052651 -439.043128 -439.042184 -439.086899  34.518 -1729.755541 -1739.777488 -1749.853400 -1608.112922
96897    gdb_96898               CN=C1OC2(C)CC1C2       3.28364    1.294700    1.097060   2.7270   82.99 -0.2396  0.0383  0.2779  1191.9360  0.171056 -403.149994 -403.141437 -403.140493 -403.183275  32.788 -1927.172383 -1939.578236 -1950.840140 -1791.808024
96898    gdb_96899               CN=C1NC2(C)COC12       3.15672    1.241360    1.040750   3.7347   79.62 -0.2248  0.0154  0.2402  1223.0884  0.158311 -419.170729 -419.161757 -419.160813 -419.204427  33.174 -1791.579611 -1802.835867 -1813.504775 -1662.854297
96899    gdb_96900               CN=C1OC2(C)CCC12       3.01782    1.270440    1.060730   2.4692   82.61 -0.2411  0.0322  0.2733  1230.1211  0.169983 -403.141833 -403.132715 -403.131771 -403.176077  33.651 -1922.051282 -1934.105102 -1945.367006 -1787.291214
96900    gdb_96901               CN=C1OC2(C)CNC12       3.07553    1.277030    1.058560   3.3007   79.18 -0.2305  0.0232  0.2538  1211.1273  0.158581 -419.173865 -419.164888 -419.163944 -419.207745  33.045 -1793.547479 -1804.800598 -1815.469506 -1664.936372
96901    gdb_96902               CN=C1OC2(C)COC12       3.11140    1.284840    1.063480   2.9536   75.74 -0.2476  0.0083  0.2559  1190.3906  0.146088 -439.055219 -439.046396 -439.045451 -439.089121  31.953 -1731.366984 -1741.828187 -1751.903472 -1609.507247
96902    gdb_96903              CN=C1CC2(CN12)C#C       4.55693    0.988460    0.900270   3.0252   85.45 -0.2410 -0.0031  0.2379  1315.6531  0.133972 -380.790475 -380.781754 -380.780810 -380.823821  32.677 -1689.985276 -1699.622559 -1709.105475 -1574.666065
96903    gdb_96904              CN=C1CC2(CN12)C#N       4.61900    0.986740    0.899730   4.4598   79.29 -0.2604 -0.0226  0.2378  1289.8022  0.123740 -396.894227 -396.885884 -396.884940 -396.927365  30.545 -1606.486418 -1615.471720 -1624.361640 -1497.414059
96904    gdb_96905              CN=C1OC2(CC12)C#C       3.91292    1.076240    0.933410   1.9243   81.81 -0.2516 -0.0019  0.2497  1265.2554  0.121974 -400.678905 -400.670279 -400.669335 -400.712486  31.812 -1632.245035 -1641.053379 -1649.943299 -1523.810853
96905    gdb_96906              CN=C1OC2(CC12)C#N       3.96831    1.072730    0.933800   3.0050   75.84 -0.2744 -0.0238  0.2506  1240.3645  0.111661 -416.781019 -416.772756 -416.771812 -416.814396  29.739 -1547.718318 -1555.865267 -1564.162191 -1445.533497
96906    gdb_96907              CN=C1OC2(CC12)C=O       3.24576    1.172320    0.949740   3.0804   75.55 -0.2586 -0.0442  0.2143  1234.9306  0.122204 -437.857253 -437.848723 -437.847778 -437.891012  30.506 -1607.484158 -1616.352115 -1625.241407 -1498.905648
96907    gdb_96908               CN=C1NC2(CC2)C1O       3.04999    1.181720    0.957300   2.7067   80.07 -0.2262  0.0226  0.2488  1282.1949  0.157382 -419.170942 -419.161220 -419.160276 -419.206074  34.964 -1791.713270 -1802.498895 -1813.167803 -1663.887804
96908    gdb_96909               CN=C1OC2(CC2)C1C       2.88426    1.208640    0.951690   2.0821   83.36 -0.2373  0.0326  0.2699  1310.2584  0.169169 -403.134077 -403.124564 -403.123620 -403.168631  34.741 -1917.184322 -1928.990276 -1940.252180 -1782.618782
96909    gdb_96910               CN=C1OC2(CC2)C1N       2.93628    1.208900    0.955140   0.9757   79.94 -0.2393  0.0247  0.2640  1285.5709  0.158595 -419.177793 -419.168449 -419.167504 -419.212131  34.193 -1796.012334 -1807.035157 -1817.703438 -1667.688626
96910    gdb_96911               CN=C1OC2(CC2)C1O       2.94763    1.214650    0.959110   1.9430   76.39 -0.2477  0.0123  0.2600  1264.7279  0.145700 -439.054909 -439.045680 -439.044736 -439.089191  33.467 -1731.172457 -1741.378891 -1751.454803 -1609.551172
96911    gdb_96912              CN=C1OC2(CC2)C=C1       4.86883    1.036650    0.922480   3.4884   87.80 -0.2175 -0.0294  0.1881  1305.8077  0.147241 -401.951841 -401.943533 -401.942589 -401.984853  31.448 -1803.172212 -1813.957209 -1824.033121 -1681.010015
96912    gdb_96913               CN=C1CC2(CC2C)O1       4.44009    0.889970    0.848630   2.3009   84.11 -0.2357  0.0334  0.2691  1465.9395  0.169129 -403.134101 -403.124611 -403.123666 -403.168762  34.676 -1917.199382 -1929.019769 -1940.281046 -1782.700986
96913    gdb_96914               CN=C1CC2(CC2O)O1       4.56075    0.898750    0.854580   3.1154   76.97 -0.2387  0.0328  0.2715  1403.1001  0.145461 -439.054308 -439.045126 -439.044182 -439.088680  33.441 -1730.795324 -1741.031251 -1751.107163 -1609.230515
96914    gdb_96915               CN=C1CC2(O1)CCC2       4.93244    0.916340    0.890490   2.4182   83.15 -0.2431  0.0351  0.2782  1403.4213  0.170531 -403.141979 -403.133098 -403.132154 -403.176141  32.912 -1922.142898 -1934.345438 -1945.607342 -1787.331375
96915    gdb_96916               CN=C1CC2(O1)COC2       4.99048    0.913920    0.880690   0.5380   75.51 -0.2551  0.0239  0.2791  1363.2906  0.146499 -439.056654 -439.047892 -439.046948 -439.091068  31.222 -1732.267460 -1742.766941 -1752.842853 -1610.729007
96916    gdb_96917             CN=C1OC23CC(C2)C13       4.84721    1.141710    1.105430   1.9887   81.02 -0.2541  0.0115  0.2656  1163.7169  0.147283 -401.815282 -401.807593 -401.806649 -401.847625  29.886 -1717.480210 -1728.653636 -1738.729548 -1594.898210
96917    gdb_96918             CN=C1OC23CN(C2)C13       5.04362    1.132120    1.094200   1.8273   78.18 -0.2398 -0.0118  0.2280  1151.3346  0.135096 -417.831970 -417.824226 -417.823282 -417.864417  29.588 -1579.347909 -1589.597641 -1599.080557 -1463.208543
96918    gdb_96919              CN=C1CC2C(C#C)N12       2.55212    1.440800    1.132250   3.1105   81.45 -0.2371  0.0022  0.2393  1130.2602  0.134209 -380.786301 -380.777687 -380.776743 -380.819610  32.210 -1687.366053 -1697.070480 -1706.553396 -1572.023624
96919    gdb_96920              CN=C1CC2C(C#N)N12       2.58646    1.450350    1.145780   3.9314   76.32 -0.2554 -0.0152  0.2401  1101.7338  0.123839 -396.890842 -396.882572 -396.881628 -396.924003  30.174 -1604.362300 -1613.393410 -1622.283330 -1495.304374
96920    gdb_96921              CN=C1OC2C(C#C)C12       2.77553    1.343360    1.087360   1.8500   78.26 -0.2460  0.0074  0.2534  1147.5500  0.122209 -400.673439 -400.664896 -400.663952 -400.707023  31.351 -1628.815071 -1637.675498 -1646.565418 -1520.382771
96921    gdb_96922              CN=C1OC2C(C#N)C12       2.81654    1.346890    1.096110   4.4546   73.16 -0.2698 -0.0110  0.2587  1120.6518  0.111919 -416.778816 -416.770645 -416.769701 -416.812171  29.282 -1546.335916 -1554.540596 -1562.837520 -1444.137290
96922    gdb_96923               CN=C1NC2C(C)C12O       2.45044    1.331460    1.127740   2.0164   79.87 -0.2290  0.0147  0.2437  1196.8467  0.157924 -419.167033 -419.157625 -419.156681 -419.201061  34.795 -1789.260337 -1800.243000 -1810.911908 -1660.742102
96923    gdb_96924               CN=C1NC2C(N)C12O       2.51440    1.330410    1.109080   2.3898   75.88 -0.2214  0.0179  0.2393  1179.9985  0.146514 -435.201164 -435.191730 -435.190786 -435.235146  34.832 -1662.073676 -1672.150843 -1682.226755 -1539.903948
96924    gdb_96925               CN=C1NC2C(O)C12O       2.50859    1.361480    1.137310   0.5994   72.48 -0.2330  0.0118  0.2448  1143.4407  0.134510 -455.091204 -455.082113 -455.081169 -455.124924  33.443 -1605.343725 -1614.747574 -1624.230490 -1489.747154
96925    gdb_96926               CN=C1OC2C(C)C12C       2.39461    1.368660    1.122620   2.0733   83.04 -0.2441  0.0267  0.2708  1220.3747  0.168866 -403.126587 -403.116846 -403.115902 -403.161151  35.217 -1912.484280 -1924.147162 -1935.409066 -1777.925015
96926    gdb_96927               CN=C1OC2C(C)C12N       2.45948    1.359790    1.127690   2.8653   79.76 -0.2209  0.0238  0.2447  1195.3587  0.157774 -419.167063 -419.157484 -419.156540 -419.201371  35.023 -1789.279163 -1800.154521 -1810.823429 -1660.936629
96927    gdb_96928               CN=C1OC2C(C)C12O       2.51318    1.346780    1.119260   1.3526   75.98 -0.2420  0.0154  0.2574  1181.2334  0.145248 -439.046737 -439.037385 -439.036441 -439.080902  33.976 -1726.044453 -1736.173703 -1746.249615 -1604.349750
96928    gdb_96929               CN=C1OC2C(N)C12N       2.51904    1.357470    1.126030   1.2594   75.93 -0.2245  0.0209  0.2454  1170.6890  0.147324 -435.213384 -435.204021 -435.203077 -435.247430  34.307 -1669.741836 -1679.863556 -1689.939468 -1547.612269
96929    gdb_96930               CN=C1OC2C(O)C12C       2.45608    1.391820    1.122100   1.8643   75.72 -0.2416  0.0182  0.2598  1171.6844  0.145448 -439.048691 -439.039394 -439.038450 -439.082785  33.766 -1727.270606 -1737.434369 -1747.510281 -1605.531350
96930    gdb_96931               CN=C1OC2C(O)C12N       2.52955    1.376990    1.120690   1.1394   72.12 -0.2417  0.0152  0.2569  1149.2933  0.134756 -455.093613 -455.084574 -455.083630 -455.127327  33.311 -1606.855394 -1616.291874 -1625.774790 -1491.255058
96931    gdb_96932               CN=C1OC2C(O)C12O       2.52885    1.381320    1.122750   0.8586   68.43 -0.2408  0.0117  0.2525  1131.1322  0.121734 -474.966792 -474.957831 -474.956887 -475.000470  32.614 -1539.545013 -1548.141887 -1557.031807 -1430.659652
96932    gdb_96933               CN=C1CC2C(C)C2O1       3.10586    1.220510    1.148960   2.4785   81.44 -0.2354  0.0301  0.2655  1194.6814  0.171013 -403.154034 -403.145108 -403.144164 -403.188039  33.039 -1929.707519 -1941.881821 -1953.143725 -1794.797477
96933    gdb_96934               CN=C1CC2C(O)C2O1       3.28124    1.238350    1.180920   2.6710   74.22 -0.2365  0.0315  0.2680  1134.7790  0.147159 -439.076393 -439.067619 -439.066675 -439.110662  31.847 -1744.653860 -1755.145811 -1765.221723 -1623.024418
96934    gdb_96935               CN=C1NC2C(C)C2O1       3.18076    1.253260    1.181620   3.1129   78.24 -0.2132  0.0571  0.2704  1156.6372  0.159642 -419.205260 -419.196388 -419.195444 -419.239120  32.646 -1813.248124 -1824.567131 -1835.236039 -1684.624467
96935    gdb_96936               CN=C1NC2C(N)C2O1       3.26036    1.279320    1.202920   2.1417   74.33 -0.2131  0.0495  0.2626  1116.6270  0.148649 -435.247629 -435.238818 -435.237874 -435.281565  32.321 -1691.230881 -1701.698986 -1711.774899 -1569.032289
96936    gdb_96937               CN=C1NC2C(O)C2O1       3.32120    1.287190    1.221840   2.9524   71.00 -0.2168  0.0490  0.2658  1091.9703  0.135842 -455.125976 -455.117289 -455.116344 -455.159908  31.371 -1627.163467 -1636.820831 -1646.303119 -1511.699929
96937    gdb_96938               CN=C1NC2C(C)OC12       3.25417    1.172240    1.103620   3.6084   79.02 -0.2254  0.0177  0.2431  1209.9166  0.158708 -419.170928 -419.162048 -419.161104 -419.204848  32.690 -1791.704485 -1803.018472 -1813.687380 -1663.118478
96938    gdb_96939               CN=C1OC2C(C)CC12       3.27158    1.164010    1.055290   2.2515   82.15 -0.2440  0.0310  0.2750  1250.7400  0.170719 -403.134771 -403.125831 -403.124886 -403.168873  32.925 -1917.619813 -1929.785330 -1941.046607 -1782.770639
96939    gdb_96940               CN=C1OC2C(C)NC12       3.43888    1.151620    1.054800   2.8966   78.92 -0.2326  0.0235  0.2560  1235.5888  0.159067 -419.170438 -419.161618 -419.160674 -419.204304  32.465 -1791.397005 -1802.748643 -1813.417551 -1662.777113
96940    gdb_96941               CN=C1OC2C(C)OC12       3.38563    1.186360    1.097740   2.4904   75.32 -0.2494  0.0092  0.2585  1191.7485  0.146609 -439.053387 -439.044751 -439.043807 -439.087116  31.375 -1730.217388 -1740.795935 -1750.871847 -1608.249091
96941    gdb_96942               CN=C1OC2C(O)CC12       3.36376    1.188000    1.072070   1.3122   74.75 -0.2546  0.0212  0.2758  1188.1238  0.147544 -439.060133 -439.051689 -439.050745 -439.093662  31.356 -1734.450564 -1745.149592 -1755.225504 -1612.356765
96942    gdb_96943              CN=C1OC2C(C=O)C12       3.23821    1.092550    0.959960   2.8214   73.96 -0.2528 -0.0353  0.2175  1249.3987  0.122340 -437.852789 -437.844254 -437.843310 -437.886726  30.305 -1604.682958 -1613.547777 -1622.437697 -1496.216144
96943    gdb_96944               CN=C1OC2C1C2(C)C       3.96254    1.041940    1.002450   2.2995   83.79 -0.2428  0.0239  0.2667  1307.2074  0.168706 -403.124000 -403.114478 -403.113533 -403.158186  35.157 -1910.860914 -1922.661221 -1933.922497 -1776.064451
96944    gdb_96945               CN=C1OC2C1C2(C)O       4.01688    1.045930    1.006850   2.5603   76.20 -0.2410  0.0211  0.2621  1254.6274  0.144907 -439.046426 -439.037194 -439.036250 -439.080286  34.060 -1725.849298 -1736.053849 -1746.129761 -1603.963205
96945    gdb_96946               CN=C1OC2C3CC1C23       4.10949    1.341220    1.197130   2.5498   78.14 -0.2358  0.0283  0.2641  1079.9389  0.149309 -401.926743 -401.919348 -401.918404 -401.958885  28.736 -1787.422991 -1798.780904 -1808.856816 -1664.714861
96946    gdb_96947               CN=C1OC2C3CN1C23       4.23307    1.397200    1.240450   3.2886   74.34 -0.2413  0.0255  0.2668  1035.6811  0.137247 -417.955916 -417.948625 -417.947681 -417.988106  27.918 -1657.125140 -1667.659133 -1677.142049 -1540.824504
96947    gdb_96948               CN=C1OC2C3NC1C23       4.20579    1.354160    1.210330   3.2356   74.64 -0.2257  0.0188  0.2445  1055.4242  0.137683 -417.953041 -417.945780 -417.944836 -417.985053  28.140 -1655.321051 -1665.873870 -1675.356786 -1538.908719
96948    gdb_96949               CN=C1OC2C3OC1C23       4.27408    1.367520    1.222240   2.9862   71.19 -0.2334  0.0055  0.2389  1032.7519  0.124877 -437.835344 -437.828191 -437.827247 -437.867364  27.315 -1593.736063 -1603.468100 -1612.358020 -1484.066315
96949    gdb_96950               CN=C1OC2C3CC2C13       5.23596    1.186610    1.100100   2.3727   79.95 -0.2423  0.0248  0.2671  1143.6829  0.149282 -401.913978 -401.906671 -401.905727 -401.946120  28.353 -1779.412839 -1790.825972 -1800.901884 -1656.704709
96950    gdb_96951               CN=C1OC2C3NC2C13       5.35626    1.180910    1.092780   0.9031   75.94 -0.2389  0.0150  0.2539  1125.0732  0.137712 -417.943642 -417.936430 -417.935486 -417.975725  27.737 -1649.423094 -1660.006661 -1669.489577 -1533.055315
96951    gdb_96952               CN=C1OC2C3OC2C13       5.43250    1.178340    1.088460   0.9734   71.88 -0.2450  0.0097  0.2547  1108.5894  0.124461 -437.819100 -437.811928 -437.810984 -437.851163  27.365 -1583.542807 -1593.262921 -1602.152841 -1473.900042
96952    gdb_96953               CN=C1OC2C3CC3C12       3.90117    1.249470    1.201260   2.2966   77.80 -0.2459  0.0267  0.2726  1109.8103  0.148128 -401.897452 -401.889690 -401.888746 -401.930088  29.660 -1769.042625 -1780.170242 -1790.246154 -1646.644484
96953    gdb_96954               CN=C1OC2C3CN3C12       3.95488    1.282560    1.215910   2.0124   74.74 -0.2435  0.0067  0.2502  1077.1669  0.136337 -417.931633 -417.923982 -417.923038 -417.964170  28.843 -1641.887339 -1652.195429 -1661.678345 -1525.804449
96954    gdb_96955               CN=C1OC2C3NC3C12       3.91962    1.279370    1.222080   3.5888   74.66 -0.2365  0.0305  0.2670  1080.0860  0.136436 -417.931980 -417.924343 -417.923399 -417.964553  28.920 -1642.105084 -1652.421960 -1661.904876 -1526.044785
96955    gdb_96956               CN=C1OC2C3OC3C12       3.96811    1.293250    1.235770   3.1153   70.80 -0.2500  0.0216  0.2716  1055.6130  0.123718 -437.815189 -437.807663 -437.806718 -437.847675  28.118 -1581.088619 -1590.586595 -1599.475888 -1471.711290
96956    gdb_96957                CN=C1OC2C=CCC12       3.62103    1.250180    1.102660   2.2729   79.48 -0.2436 -0.0020  0.2417  1156.9945  0.148845 -401.956988 -401.949005 -401.948061 -401.990154  29.669 -1806.402001 -1817.390938 -1827.466850 -1684.336440
96957    gdb_96958               CN=C1OC2CC(C)C12       2.84085    1.336880    1.078920   2.1922   81.80 -0.2435  0.0288  0.2723  1205.3610  0.170546 -403.134322 -403.125351 -403.124407 -403.168476  33.011 -1917.338062 -1929.484126 -1940.746030 -1782.521518
96958    gdb_96959               CN=C1OC2CC(O)C12       2.81799    1.417900    1.120390   2.0637   74.39 -0.2558  0.0144  0.2702  1130.3206  0.147263 -439.060137 -439.051590 -439.050646 -439.093787  31.570 -1734.453074 -1745.087469 -1755.163381 -1612.435204
96959    gdb_96960               CN=C1OC2CN(C)C12       2.94426    1.355950    1.089380   1.4834   79.06 -0.2185  0.0191  0.2375  1174.7139  0.158799 -419.165870 -419.157006 -419.156062 -419.199935  32.058 -1788.530544 -1799.854572 -1810.523480 -1660.035526
96960    gdb_96961               CN=C1CC2CC(C2)O1       3.67296    1.277100    1.125980   2.9458   81.53 -0.2369  0.0267  0.2636  1159.9936  0.172344 -403.152432 -403.144258 -403.143313 -403.186165  31.202 -1928.702250 -1941.348439 -1952.609715 -1793.621525
96961    gdb_96962               CN=C1CN2CC(C2)O1       3.81106    1.293760    1.140370   2.4749   77.87 -0.2234  0.0207  0.2441  1128.5624  0.160645 -419.177405 -419.169330 -419.168386 -419.212367  30.322 -1795.768861 -1807.587993 -1818.256901 -1667.836718
96962    gdb_96963               CN=C1OC2CC1(C)C2       2.69728    1.537340    1.168560   2.3155   82.24 -0.2415  0.0371  0.2786  1133.2806  0.171174 -403.147326 -403.138700 -403.137756 -403.180802  32.725 -1925.498189 -1937.860744 -1949.122648 -1790.256194
96963    gdb_96964               CN=C1OC2CC1(O)C2       2.79859    1.554090    1.190380   1.7214   75.07 -0.2513  0.0278  0.2791  1079.8535  0.148124 -439.076101 -439.068047 -439.067102 -439.108822  31.043 -1744.470627 -1755.414384 -1765.489669 -1621.869802
96964    gdb_96965                CN=C1NC2CC12C#N       2.70399    1.338700    0.997660   5.8227   78.81 -0.2503 -0.0032  0.2471  1189.4299  0.124470 -396.904299 -396.895940 -396.894996 -396.937542  30.560 -1612.806689 -1621.781950 -1630.671870 -1503.800218
96965    gdb_96966                CN=C1OC2CC12C#C       2.73392    1.349500    0.993540   1.9564   80.26 -0.2479  0.0115  0.2594  1196.9300  0.122013 -400.677951 -400.669299 -400.668355 -400.711441  31.875 -1631.646392 -1640.438420 -1649.328340 -1523.155106
96966    gdb_96967                CN=C1OC2CC12C#N       2.75644    1.348830    0.996410   4.2028   74.75 -0.2739 -0.0087  0.2651  1171.9299  0.111833 -416.782437 -416.774167 -416.773223 -416.815734  29.701 -1548.608126 -1556.750683 -1565.047607 -1446.373104
96967    gdb_96968                CN=C1OC2CC12C=O       3.34472    1.182310    0.953330   1.9842   74.42 -0.2572 -0.0414  0.2159  1222.5477  0.122285 -437.859399 -437.850787 -437.849843 -437.893156  30.581 -1608.830792 -1617.647293 -1626.537213 -1500.251027
96968    gdb_96969                CN=C1OC2CC1C2=O       3.52316    1.237180    1.167510   2.6444   73.28 -0.2391 -0.0343  0.2048  1106.0486  0.124295 -437.878182 -437.870410 -437.869466 -437.911008  28.819 -1620.617294 -1629.960903 -1638.850823 -1511.453318
96969    gdb_96970                 CN=C1OC2CC1C2C       4.01756    1.099950    1.061910   2.6758   82.91 -0.2388  0.0377  0.2765  1250.8753  0.171690 -403.139560 -403.131078 -403.130134 -403.172798  32.278 -1920.624954 -1933.077870 -1944.339774 -1785.233612
96970    gdb_96971                 CN=C1OC2CC1C2O       4.18658    1.108560    1.068920   2.8456   75.46 -0.2387  0.0316  0.2703  1191.0152  0.148035 -439.063711 -439.055482 -439.054538 -439.096936  31.060 -1736.695791 -1747.529734 -1757.605646 -1614.411230
96971    gdb_96972                CN=C1OC2CC1C=C2       3.60591    1.362530    1.295660   2.4664   78.99 -0.2374 -0.0109  0.2265  1058.1169  0.149628 -401.956092 -401.948618 -401.947674 -401.988539  29.046 -1805.839753 -1817.148092 -1827.224004 -1683.323013
96972    gdb_96973                CN=C1OC2OC1C=C2       3.76465    1.377670    1.310520   2.0899   71.10 -0.2486 -0.0238  0.2248  1017.5326  0.125309 -437.875545 -437.868303 -437.867359 -437.907623  27.700 -1618.962552 -1628.638741 -1637.528661 -1509.329200
96973    gdb_96974               CN=C1CC2(C)CC2O1       4.12208    1.087470    0.968760   2.5791   82.35 -0.2353  0.0292  0.2644  1297.0833  0.170361 -403.157603 -403.148620 -403.147676 -403.191521  33.617 -1931.947099 -1944.085633 -1955.347537 -1796.982463
96974    gdb_96975               CN=C1CC2(O)CC2O1       4.22652    1.090880    0.972450   2.4923   74.94 -0.2378  0.0253  0.2631  1243.3208  0.146628 -439.078760 -439.070082 -439.069138 -439.112391  32.497 -1746.139174 -1756.691365 -1766.767277 -1624.109381
96975    gdb_96976               CN=C1CC2CC2(C)O1       3.14090    1.255180    1.035050   2.6447   82.24 -0.2347  0.0302  0.2650  1236.9277  0.170264 -403.161422 -403.152415 -403.151471 -403.195449  33.679 -1934.343556 -1946.467030 -1957.728934 -1799.447318
96976    gdb_96977               CN=C1NC2(C)CC2O1       4.16896    1.126370    0.999400   3.2192   79.41 -0.2133  0.0564  0.2697  1254.0376  0.159016 -419.209948 -419.201080 -419.200135 -419.243471  33.256 -1816.189886 -1827.511403 -1838.179684 -1687.354758
96977    gdb_96978               CN=C1NC2CC2(C)O1       3.31896    1.261490    1.051320   3.1968   79.09 -0.2131  0.0571  0.2702  1207.5551  0.159047 -419.212096 -419.203248 -419.202303 -419.245620  33.211 -1817.537775 -1828.871843 -1839.540123 -1688.703275
96978    gdb_96979                CN=C1NC2CC2C1=O       2.76287    1.497140    1.063550   5.3977   77.42 -0.2361 -0.0520  0.1841  1132.8985  0.136525 -418.016130 -418.008006 -418.007062 -418.048983  30.482 -1694.909967 -1704.921245 -1714.404161 -1579.025370
96979    gdb_96980                CN=C1OC2CC2C1=O       2.80145    1.514290    1.070040   4.1788   74.29 -0.2465 -0.0617  0.1848  1114.2054  0.123746 -437.892295 -437.884181 -437.883237 -437.925897  29.465 -1629.473328 -1638.602329 -1647.492249 -1520.796299
96980    gdb_96981                 CN=C1OC2CC2C1C       2.60920    1.493540    1.078780   2.3448   81.36 -0.2383  0.0279  0.2662  1181.2005  0.170915 -403.154814 -403.145954 -403.145010 -403.188626  33.136 -1930.196976 -1942.412694 -1953.674598 -1795.165825
96981    gdb_96982                 CN=C1OC2CC2C1O       2.71080    1.514720    1.109670   1.9734   74.08 -0.2512  0.0143  0.2655  1121.1738  0.147736 -439.079079 -439.070642 -439.069698 -439.112493  31.498 -1746.339349 -1757.042770 -1767.118682 -1624.173387
96982    gdb_96983                CN=C1OC2CC2C=C1       3.84681    1.231080    1.031310   3.3270   84.43 -0.2242 -0.0328  0.1914  1190.6473  0.148264 -401.943057 -401.934928 -401.933984 -401.976379  30.669 -1797.660173 -1808.557494 -1818.633406 -1675.692503
96983    gdb_96984               CN=C1OC2CC3C2C13       4.01974    1.334410    1.202510   2.7708   78.88 -0.2361  0.0297  0.2658  1083.2973  0.149237 -401.932742 -401.925277 -401.924333 -401.965354  28.764 -1791.187417 -1802.501405 -1812.577317 -1668.774217
96984    gdb_96985               CN=C1OC2CC3C2N13       3.99187    1.401360    1.271720   3.5641   74.86 -0.2464  0.0273  0.2737  1032.1234  0.137247 -417.969995 -417.962725 -417.961781 -418.002135  27.870 -1665.959839 -1676.507010 -1685.989926 -1549.627828
96985    gdb_96986               CN=C1OC2CN3C2C13       4.12271    1.349790    1.216260   2.4682   75.50 -0.2396  0.0110  0.2506  1055.6966  0.137413 -417.965528 -417.958178 -417.957234 -417.997994  27.950 -1663.156756 -1673.653727 -1683.136643 -1547.029313
96986    gdb_96987                CN=C1CC2CN=CN12       3.44374    1.384470    1.078790   1.2101   80.22 -0.2318  0.0033  0.2350  1129.3511  0.149389 -398.124401 -398.116482 -398.115538 -398.157215  29.522 -1750.580055 -1761.608526 -1771.684438 -1627.933421
96987    gdb_96988                CN=C1OC2CC=CC12       3.85252    1.217500    1.079120   2.2285   80.19 -0.2427  0.0072  0.2499  1171.6151  0.148794 -401.957537 -401.949599 -401.948655 -401.990427  29.692 -1806.746503 -1817.763679 -1827.839591 -1684.507750
96988    gdb_96989                 CN=C1NC2CCC12O       2.82240    1.340140    1.118570   2.5921   79.26 -0.2259  0.0250  0.2509  1170.8817  0.158788 -419.180813 -419.171753 -419.170809 -419.214600  33.640 -1797.907411 -1809.108447 -1819.777355 -1669.237946
96989    gdb_96990                 CN=C1NC2COC12C       2.83309    1.351410    1.141730   3.1999   79.44 -0.2242  0.0202  0.2443  1165.3451  0.158261 -419.174455 -419.165384 -419.164440 -419.208300  33.256 -1793.917709 -1805.111842 -1815.780750 -1665.284639
96990    gdb_96991                 CN=C1OC2CCC12C       2.75205    1.353780    1.124410   2.1372   82.20 -0.2429  0.0343  0.2772  1193.4136  0.170183 -403.138288 -403.129131 -403.128187 -403.172419  33.572 -1919.826762 -1931.856110 -1943.118014 -1784.995786
96991    gdb_96992                 CN=C1OC2CCC12N       2.84752    1.348860    1.112040   1.2288   78.76 -0.2387  0.0286  0.2673  1174.3533  0.159344 -419.183111 -419.174030 -419.173086 -419.217206  33.205 -1799.349427 -1810.537285 -1821.206193 -1670.873234
96992    gdb_96993                 CN=C1OC2CCC12O       2.90756    1.356980    1.111150   1.1901   75.37 -0.2544  0.0197  0.2741  1153.6016  0.146618 -439.063358 -439.054515 -439.053570 -439.097132  32.348 -1736.474280 -1746.922933 -1756.998217 -1614.534221
96993    gdb_96994                 CN=C1OC2CNC12C       2.87511    1.351580    1.120960   2.9701   78.84 -0.2308  0.0288  0.2595  1173.8113  0.158622 -419.173066 -419.164028 -419.163084 -419.207007  33.033 -1793.046099 -1804.260940 -1814.929848 -1664.473270
96994    gdb_96995                 CN=C1OC2COC12C       2.89830    1.366110    1.135590   2.3825   75.49 -0.2478  0.0133  0.2611  1148.7591  0.146067 -439.056505 -439.047628 -439.046683 -439.090365  32.012 -1732.173961 -1742.601278 -1752.676563 -1610.287868
96995    gdb_96996                 CN=C1OC2CC1CO2       3.57585    1.324900    1.258130   1.9542   73.96 -0.2484  0.0284  0.2768  1075.0200  0.149796 -439.103158 -439.095593 -439.094649 -439.135742  28.816 -1761.449138 -1772.699747 -1782.775659 -1638.762344
96996    gdb_96997                 CN=C1OC2CCC1C2       3.36431    1.317280    1.247630   2.6626   81.29 -0.2375  0.0384  0.2759  1119.5412  0.173740 -403.179543 -403.171668 -403.170724 -403.212471  30.443 -1945.714646 -1958.548460 -1969.810364 -1810.128777
96997    gdb_96998                 CN=C1OC2CCC1O2       3.52865    1.327690    1.255670   2.1932   73.43 -0.2469  0.0270  0.2739  1080.5859  0.149685 -439.105279 -439.097625 -439.096680 -439.138025  28.954 -1762.780085 -1773.974846 -1784.050130 -1640.194947
96998    gdb_96999                 CN=C1OC2CNC1C2       3.47432    1.324040    1.251860   3.4079   77.90 -0.2306  0.0321  0.2628  1097.3439  0.162180 -419.212077 -419.204297 -419.203353 -419.244938  29.893 -1817.525853 -1829.530100 -1840.199008 -1688.275314
96999    gdb_97000                 CN=C1OC2COC1C2       3.54205    1.331730    1.261630   2.9077   74.59 -0.2412  0.0228  0.2639  1075.5842  0.149429 -439.093005 -439.085382 -439.084437 -439.125659  28.991 -1755.078040 -1766.292253 -1776.367537 -1632.435171
97000    gdb_97001                CN=C1OC2CCC2=C1       4.81560    1.111680    0.966370   3.2496   85.71 -0.2266 -0.0277  0.1989  1243.8602  0.148314 -401.937748 -401.929741 -401.928797 -401.970773  30.103 -1794.328728 -1805.302605 -1815.378517 -1672.174688
97001    gdb_97002                CN=C1OC2CNC2=C1       4.97862    1.107490    0.956720   3.5268   82.97 -0.2196 -0.0286  0.1910  1226.4135  0.136308 -417.968741 -417.960622 -417.959677 -418.002328  29.860 -1665.172943 -1675.187359 -1684.669647 -1549.748937
97002    gdb_97003                 CN=C1CC2CCC2O1       3.48534    1.217060    1.065380   2.7212   81.56 -0.2397  0.0339  0.2736  1213.1025  0.172063 -403.161275 -403.152821 -403.151877 -403.195266  31.479 -1934.251312 -1946.721798 -1957.983702 -1799.332484
97003    gdb_97004                 CN=C1CC2OCC2O1       3.71143    1.215480    1.072300   2.4869   74.57 -0.2465  0.0265  0.2731  1169.1193  0.148143 -439.082175 -439.074011 -439.073067 -439.115841  29.779 -1748.282117 -1759.156848 -1769.232760 -1626.274287
97004    gdb_97005                 CN=C1NC2CCOC12       3.34587    1.259940    1.126090   3.7728   77.95 -0.2247  0.0252  0.2499  1162.3246  0.160681 -419.198725 -419.190323 -419.189379 -419.232378  31.135 -1809.147353 -1820.761289 -1831.430197 -1680.393801
97005    gdb_97006                 CN=C1OC2CCCC12       3.80952    1.133850    0.990470   2.3692   81.71 -0.2448  0.0330  0.2778  1269.8224  0.172575 -403.162910 -403.154466 -403.153522 -403.196646  31.351 -1935.277289 -1947.754051 -1959.015955 -1800.198447
97006    gdb_97007                 CN=C1OC2CCNC12       3.44476    1.241680    1.111700   3.1032   78.08 -0.2362  0.0249  0.2611  1173.6979  0.161468 -419.204311 -419.196143 -419.195199 -419.237535  30.597 -1812.652618 -1824.413392 -1835.082300 -1683.629865
97007    gdb_97008                 CN=C1OC2CCOC12       3.50325    1.252680    1.121880   2.5508   74.44 -0.2477  0.0171  0.2648  1149.4497  0.148678 -439.083623 -439.075532 -439.074588 -439.116967  29.685 -1749.190750 -1760.111289 -1770.187201 -1626.980862
97008    gdb_97009                 CN=C1OC2COCC12       3.54742    1.238110    1.119770   2.3905   74.66 -0.2513  0.0265  0.2777  1151.9857  0.148798 -439.084164 -439.076138 -439.075194 -439.117314  29.498 -1749.530233 -1760.491560 -1770.567472 -1627.198608
97009    gdb_97010               CC1=CNC(=NC)C1=O       3.53040    1.197170    0.904690   5.5114   82.36 -0.2214 -0.0710  0.1503  1278.8733  0.134988 -418.044786 -418.035503 -418.034558 -418.079239  32.759 -1712.891865 -1722.175860 -1731.658149 -1598.011282
97010    gdb_97011                CC1=NCC(=NC)N1C       3.15324    1.248010    0.914470   1.4772   85.55 -0.2074  0.0081  0.2155  1309.4733  0.170068 -399.365211 -399.355115 -399.354170 -399.401210  35.070 -1901.347877 -1912.787367 -1924.048643 -1767.328898
97011    gdb_97012               CN=C1CN=C(N1)C#C       3.69868    1.057470    0.830870   3.3562   83.08 -0.2286 -0.0428  0.1857  1336.7093  0.123168 -396.915734 -396.906734 -396.905790 -396.949923  32.144 -1619.982254 -1628.555282 -1637.445202 -1511.569407
97012    gdb_97013               CN=C1CN=C(N1)C#N       3.73880    1.053320    0.830320   2.9520   76.98 -0.2498 -0.0681  0.1817  1311.4540  0.112599 -413.015419 -413.006691 -413.005747 -413.049635  30.285 -1533.931318 -1541.785848 -1550.082772 -1431.912787
97013    gdb_97014               CN=C1CN=C(N1)C=O       3.10058    1.154990    0.850440   0.6004   76.04 -0.2381 -0.0856  0.1525  1299.4337  0.123739 -434.097077 -434.088304 -434.087359 -434.131285  30.722 -1597.100766 -1605.815611 -1614.704904 -1488.443818
97014    gdb_97015                CN=C1CN=C2CCN12       3.57639    1.290040    0.979020   1.5378   82.68 -0.2171  0.0024  0.2195  1210.6253  0.148830 -398.121022 -398.112714 -398.111770 -398.154546  30.269 -1748.459702 -1759.244072 -1769.319984 -1626.258599
97015    gdb_97016                CN=C1NC=C2COC12       4.00037    1.251870    1.011830   3.7952   80.38 -0.2061 -0.0222  0.1839  1170.8540  0.136454 -417.958511 -417.950359 -417.949415 -417.991400  30.107 -1658.753526 -1668.747234 -1678.230150 -1542.891519
97016    gdb_97017       C[NH+]=C1[CH-]C(=O)C=CN1       2.91478    1.285870    0.898390   7.3503   80.24 -0.2044 -0.0018  0.2026  1254.2222  0.138292 -418.061686 -418.053447 -418.052503 -418.094402  31.373 -1723.496767 -1733.435882 -1742.918798 -1607.526201
97017    gdb_97018               CN=C1CC=CC(=O)N1       2.72988    1.380060    0.927120   2.0185   79.54 -0.2448 -0.0501  0.1947  1224.5770  0.136966 -418.066402 -418.057951 -418.057006 -418.100803  30.767 -1726.456099 -1736.262182 -1745.744471 -1611.542886
97018    gdb_97019               CN=C1CC=CC(=O)O1       2.70231    1.443440    0.971250   3.3215   75.61 -0.2606 -0.0591  0.2016  1178.1765  0.124016 -437.937453 -437.929099 -437.928154 -437.971361  29.890 -1657.810380 -1666.788778 -1675.678071 -1549.325369
97019    gdb_97020                CN=C1CC=CC(C)O1       2.58078    1.355010    0.946600   2.5723   84.88 -0.2382  0.0134  0.2516  1286.6750  0.170178 -403.169350 -403.159938 -403.158994 -403.204767  34.062 -1939.318447 -1951.187780 -1962.449684 -1805.294447
97020    gdb_97021              CC1(C(=NC)NC=N1)C       2.44323    1.479630    1.158920   3.0134   83.19 -0.2252 -0.0019  0.2233  1164.5434  0.169956 -399.361931 -399.352098 -399.351153 -399.396388  35.807 -1899.289648 -1910.894172 -1922.155448 -1764.303049
97021    gdb_97022                CN=C1NC=CC11CO1       2.52449    1.645910    1.074420   3.5487   78.85 -0.2078 -0.0188  0.1890  1117.4348  0.135432 -417.994003 -417.985535 -417.984591 -418.027125  31.421 -1681.025075 -1690.820490 -1700.303406 -1565.309278
97022    gdb_97023              CN=C1C2(CC2)N=CN1       2.59406    1.612890    1.085930   2.7670   82.09 -0.2128 -0.0056  0.2071  1128.2451  0.148119 -398.141898 -398.133237 -398.132292 -398.175700  31.794 -1761.559580 -1772.122439 -1782.197724 -1639.532925
97023    gdb_97024          C[NH+]=C1NC=C[C-]1C#N       2.17494    1.602010    0.933970   6.5587   80.62 -0.1919  0.0165  0.2084  1203.3072  0.126231 -396.980728 -396.972114 -396.971169 -397.014408  31.361 -1660.766574 -1669.581821 -1678.471113 -1552.034325
97024    gdb_97025                 CN=C1NC=NC1C#C       2.36340    1.518670    0.996410   3.6717   78.79 -0.2356 -0.0132  0.2224  1176.5521  0.123245 -396.904636 -396.895616 -396.894672 -396.939051  32.045 -1613.018160 -1621.578637 -1630.468557 -1504.747129
97025    gdb_97026                 CN=C1CC=CN1C=O       1.98133    1.822640    0.960680   1.7696   80.07 -0.2256 -0.0223  0.2033  1185.5112  0.135977 -418.042225 -418.033736 -418.032792 -418.076480  30.865 -1711.284814 -1721.067052 -1730.549968 -1596.279985
97026    gdb_97027                 CN=C1CN=CN1C=N       1.99153    1.826970    0.964330   2.9596   80.58 -0.2353 -0.0232  0.2121  1184.5223  0.137101 -414.202297 -414.193778 -414.192834 -414.236115  30.657 -1650.856325 -1660.619110 -1670.102026 -1535.217084
97027    gdb_97028                 CN=C1CN=CN1C=O       2.00181    1.821660    0.965230   2.0074   75.08 -0.2548 -0.0394  0.2154  1163.1875  0.124667 -434.100117 -434.091791 -434.090847 -434.133635  29.710 -1599.008394 -1608.003735 -1616.893655 -1489.918464
97028    gdb_97029                 CN=C1NC=NC1C=O       2.28852    1.615230    1.068140   3.9373   73.83 -0.2322 -0.0312  0.2010  1123.6079  0.123302 -434.085662 -434.076688 -434.075744 -434.120527  30.780 -1589.937751 -1598.526467 -1607.416387 -1481.693076
97029    gdb_97030                CN=C1NC=CC2OC12       3.39009    1.383250    1.058050   3.4162   79.35 -0.2108 -0.0110  0.1998  1130.6746  0.137157 -418.003302 -417.995406 -417.994462 -418.035698  30.190 -1686.860281 -1697.014632 -1706.497548 -1570.688912
97030    gdb_97031               CN=C1C(=O)CC=CN1       2.57802    1.529870    0.971600   4.8571   81.58 -0.2145 -0.0557  0.1588  1185.4684  0.135871 -418.035404 -418.026715 -418.025771 -418.070136  31.595 -1707.004575 -1716.661311 -1726.144227 -1592.299067
97031    gdb_97032                  CN=C1NC=NCC1O       2.46778    1.545450    0.992630   4.1185   77.20 -0.2432 -0.0181  0.2250  1177.2119  0.148827 -435.285509 -435.276823 -435.275879 -435.318915  32.248 -1715.000922 -1725.547466 -1735.623378 -1592.469750
97032    gdb_97033                CN=C1CCC(=O)N1C       2.78229    1.387030    0.952530   1.2073   80.71 -0.2385 -0.0011  0.2375  1232.3563  0.159687 -419.263367 -419.254101 -419.253156 -419.297983  33.172 -1849.710789 -1860.782558 -1871.450839 -1721.561529
97033    gdb_97034                CN=C1CNC(=O)N1C       3.14118    1.295320    0.933830   3.3164   77.71 -0.2308  0.0103  0.2411  1236.7955  0.148126 -435.331142 -435.321680 -435.320736 -435.366034  32.986 -1743.636040 -1753.695637 -1763.771549 -1622.037346
97034    gdb_97035                CN=C1COC(=N)N1C       3.14954    1.306300    0.939600   2.4440   79.80 -0.2276  0.0095  0.2370  1236.5846  0.147740 -435.300991 -435.291556 -435.290612 -435.336512  32.617 -1724.716017 -1734.792556 -1744.868468 -1603.512026
97035    gdb_97036                CN=C1COC(=O)N1C       3.16784    1.305470    0.940790   3.4262   73.76 -0.2479 -0.0014  0.2465  1215.7339  0.135946 -455.207500 -455.198386 -455.197442 -455.242077  31.422 -1678.320511 -1687.709928 -1697.192844 -1563.261716
97036    gdb_97037                CN=C1NCC(=O)C1O       3.01024    1.282360    0.942280   4.0959   72.33 -0.2330 -0.0434  0.1896  1220.0224  0.134538 -455.159789 -455.150546 -455.149602 -455.194201  32.941 -1648.381429 -1657.689898 -1667.172814 -1533.219095
97037    gdb_97038                CN=C1NCC(=O)N1C       3.13596    1.311430    0.942330   2.8455   77.61 -0.2309  0.0041  0.2350  1229.2881  0.148205 -435.324977 -435.315661 -435.314717 -435.359403  32.861 -1739.767447 -1749.918661 -1759.994573 -1617.876334
97038    gdb_97039                CN=C1OCC(=N)N1C       3.18097    1.314410    0.946610   1.8971   80.14 -0.2263  0.0092  0.2355  1233.4118  0.147887 -435.299968 -435.290476 -435.289532 -435.335612  32.566 -1724.074075 -1734.114846 -1744.190758 -1602.947268
97039    gdb_97040                CN=C1OCC(=O)C1C       3.01170    1.264740    0.928690   1.1844   75.47 -0.2483 -0.0382  0.2101  1253.1988  0.145936 -439.121730 -439.112345 -439.111401 -439.156840  32.889 -1773.103236 -1783.211778 -1793.287690 -1652.001529
97040    gdb_97041                CN=C1OCC(=O)C1O       3.02796    1.293960    0.952210   2.6882   69.03 -0.2546 -0.0530  0.2015  1198.5968  0.122254 -475.036008 -475.027032 -475.026088 -475.070372  31.535 -1582.978676 -1591.566137 -1600.456057 -1474.523786
97041    gdb_97042              CN=C1N(C(=O)CO1)C       3.18266    1.316900    0.948060   1.1990   74.47 -0.2448 -0.0035  0.2413  1211.3298  0.135835 -455.202950 -455.193765 -455.192821 -455.237768  31.552 -1675.465345 -1684.810209 -1694.293125 -1560.557780
97042    gdb_97043                CN=C1CCC(=O)CO1       4.11448    1.044210    0.879350   0.5397   75.63 -0.2471 -0.0316  0.2155  1309.3424  0.147035 -439.116670 -439.107823 -439.106879 -439.151189  31.846 -1769.928040 -1780.374182 -1790.450094 -1648.455475
97043    gdb_97044                CN=C1CNC(=O)CO1       4.22523    1.057100    0.892050   1.8407   72.60 -0.2479  0.0110  0.2589  1281.9000  0.136542 -455.182957 -455.174176 -455.173231 -455.217448  31.158 -1662.919558 -1672.517935 -1682.000224 -1547.806797
97044    gdb_97045                CN=C1COC(=N)CN1       4.17074    1.057960    0.900450   2.1962   77.56 -0.2306  0.0171  0.2477  1297.6610  0.148595 -435.279638 -435.270774 -435.269829 -435.313557  32.245 -1711.316817 -1721.751664 -1731.826949 -1589.107557
97045    gdb_97046                CN=C1COC(=N)CO1       4.34584    1.070310    0.886110   0.7571   74.50 -0.2602 -0.0023  0.2579  1285.9775  0.136026 -455.149388 -455.140554 -455.139609 -455.184079  30.941 -1641.854708 -1651.419828 -1660.902116 -1526.867449
97046    gdb_97047                CN=C1COC(=O)CN1       4.25467    1.049500    0.891550   3.8224   72.33 -0.2357  0.0013  0.2370  1282.4769  0.136260 -455.179891 -455.171115 -455.170171 -455.213828  31.398 -1660.995615 -1670.597130 -1680.080046 -1545.535214
97047    gdb_97048                CN=C1COC(=O)CO1       4.26296    1.072230    0.913670   2.8140   69.00 -0.2640 -0.0098  0.2542  1248.9266  0.124064 -475.054686 -475.046220 -475.045276 -475.088696  29.854 -1594.699289 -1603.606780 -1612.496700 -1486.022261
97048    gdb_97049                CN=C1NCC(=O)CO1       4.39320    1.055780    0.888110   0.6485   73.07 -0.2271 -0.0371  0.1900  1281.3937  0.136107 -455.167924 -455.159248 -455.158304 -455.201994  31.147 -1653.486215 -1663.150481 -1672.633397 -1538.109273
97049    gdb_97050               CN=C1C=C(CO1)C#C       6.33134    0.870460    0.772610   2.4899   91.43 -0.2325 -0.0566  0.1759  1431.3811  0.123044 -400.739951 -400.731139 -400.730195 -400.774579  31.422 -1670.551950 -1679.243577 -1688.133497 -1562.774769
97050    gdb_97051               CN=C1OCC(=C1)C#N       6.26384    0.871630    0.772520   2.4445   84.05 -0.2563 -0.0814  0.1749  1402.2369  0.112789 -416.841616 -416.833190 -416.832245 -416.875771  29.315 -1585.743481 -1593.788146 -1602.084443 -1484.046862
97051    gdb_97052               CC1(CC(=NC)OC1)C       3.63999    1.001970    0.966300   2.6800   85.59 -0.2395  0.0366  0.2761  1375.6406  0.193149 -404.380191 -404.370223 -404.369279 -404.415670  36.664 -2071.280452 -2084.577995 -2097.025891 -1923.924396
97052    gdb_97053               CN=C1CC(C)(O)CO1       3.72370    1.001680    0.963350   3.0912   78.45 -0.2420  0.0336  0.2756  1329.7089  0.169395 -440.306087 -440.296367 -440.295423 -440.341125  35.594 -1888.446292 -1900.121725 -1911.383629 -1753.928443
97053    gdb_97054               CC1(CCC(=NC)O1)C       2.77684    1.178330    1.025270   2.8911   85.41 -0.2366  0.0367  0.2732  1311.3038  0.192831 -404.387827 -404.377846 -404.376902 -404.423195  36.877 -2076.072111 -2089.361497 -2101.809393 -1928.646401
97054    gdb_97055               CC1(OCC(=NC)O1)C       2.98943    1.173870    1.046640   1.8378   78.35 -0.2488  0.0294  0.2782  1264.2334  0.168568 -440.313596 -440.303785 -440.302841 -440.348700  35.463 -1893.158257 -1904.776587 -1916.038491 -1758.681824
97055    gdb_97056               CC1(COC(=NC)N1)C       3.68723    1.029770    0.989560   3.3787   82.82 -0.2146  0.0648  0.2794  1339.1187  0.181918 -420.436687 -420.426852 -420.425908 -420.471518  36.203 -1958.128029 -1970.619851 -1982.474751 -1816.742721
97056    gdb_97057              CC1=C(C(=NC)OC1)C       3.00867    1.227340    0.890940   2.9210   89.10 -0.2232 -0.0125  0.2108  1344.8264  0.169412 -403.189734 -403.179699 -403.178755 -403.225312  35.218 -1952.109590 -1963.587985 -1974.849889 -1818.186620
97057    gdb_97058                CC1=C(COC1=NC)N       3.01829    1.246560    0.897700   4.2809   86.51 -0.2003  0.0055  0.2058  1306.2338  0.158703 -419.240764 -419.230914 -419.229970 -419.276118  35.010 -1835.527203 -1846.232507 -1856.901415 -1707.841045
97058    gdb_97059                CC1=CCC(=NC)OC1       3.98976    1.026170    0.860090   3.1818   85.12 -0.2359  0.0127  0.2486  1396.4293  0.170007 -403.170385 -403.160767 -403.159823 -403.205919  34.254 -1939.967919 -1951.707985 -1962.969889 -1806.017338
97059    gdb_97060                CN=C1CN=C(N)CO1       4.13973    1.061420    0.900380   3.9362   77.85 -0.2331  0.0126  0.2457  1303.0374  0.148389 -435.282718 -435.273737 -435.272792 -435.317168  32.683 -1713.249545 -1723.610973 -1733.686258 -1591.373492
97060    gdb_97061                CN=C1NCC(C)C1=O       3.20375    1.199210    0.906880   5.1290   80.86 -0.2304 -0.0496  0.1808  1309.0711  0.158954 -419.239415 -419.230034 -419.229090 -419.273755  33.877 -1834.680694 -1845.680299 -1856.349207 -1706.358241
97061    gdb_97062                CN=C1NCC(O)C1=O       3.34571    1.201750    0.912020   4.1098   73.70 -0.2397 -0.0630  0.1767  1251.1626  0.135504 -455.161686 -455.152706 -455.151762 -455.195564  32.432 -1649.571814 -1659.045317 -1668.528233 -1534.074390
97062    gdb_97063                CN=C1OCC(C)C1=O       3.26209    1.204960    0.913400   3.8837   77.67 -0.2464 -0.0625  0.1839  1288.8887  0.146472 -439.116497 -439.107197 -439.106253 -439.151412  32.640 -1769.819481 -1779.981362 -1790.057274 -1648.595410
97063    gdb_97064                CN=C1OCC(O)C1=O       3.39780    1.208160    0.919310   2.4661   70.64 -0.2585 -0.0764  0.1821  1230.8845  0.123026 -475.037366 -475.028510 -475.027565 -475.071654  31.180 -1583.830833 -1592.493595 -1601.382888 -1475.328252
97064    gdb_97065                 CN=C1OCC(C)C1C       3.19130    1.135060    0.928520   2.6122   85.40 -0.2388  0.0340  0.2728  1357.9947  0.193913 -404.377645 -404.367686 -404.366742 -404.412895  36.226 -2069.682814 -2082.986005 -2095.433901 -1922.183059
97065    gdb_97066                 CN=C1OCC(C)C1O       2.46078    1.386130    1.076470   2.1558   77.68 -0.2542  0.0234  0.2775  1210.0422  0.170725 -440.306059 -440.296622 -440.295677 -440.340406  34.523 -1888.428722 -1900.281740 -1911.543016 -1753.477264
97066    gdb_97067                 CN=C1OCC(O)C1C       3.27273    1.144320    0.936260   2.9866   78.37 -0.2421  0.0305  0.2725  1298.9645  0.170184 -440.300167 -440.290366 -440.289422 -440.335330  35.143 -1884.731439 -1896.356043 -1907.617947 -1750.292028
97067    gdb_97068                 CN=C1OCC(O)C1O       2.54870    1.421600    1.091930   1.4681   70.75 -0.2598  0.0161  0.2759  1152.6467  0.147703 -476.234282 -476.225421 -476.224477 -476.268097  32.552 -1707.054776 -1717.491505 -1727.567418 -1584.884421
97068    gdb_97069                CN=C1OCC(C)C=C1       4.37062    1.012490    0.852460   2.9747   88.62 -0.2341 -0.0265  0.2075  1397.9859  0.171109 -403.173692 -403.164568 -403.163624 -403.207946  33.624 -1942.043091 -1954.093146 -1965.355050 -1807.289298
97069    gdb_97070                CN=C1OCC(O)C=C1       4.44363    1.016820    0.854710   2.5835   80.88 -0.2401 -0.0323  0.2079  1338.6671  0.147333 -439.094165 -439.085169 -439.084225 -439.128427  32.593 -1755.805950 -1766.158593 -1776.234506 -1634.172115
97070    gdb_97071                 CN=C1CCC(C)CO1       3.82877    0.997440    0.837350   2.7291   86.43 -0.2384  0.0253  0.2637  1450.3222  0.194692 -404.375484 -404.365983 -404.365038 -404.409949  35.309 -2068.326767 -2081.917357 -2094.364626 -1920.334417
97071    gdb_97072                 CN=C1CCC(O)CO1       3.90849    0.999270    0.839420   2.4653   79.03 -0.2426  0.0209  0.2635  1390.3647  0.171171 -440.297908 -440.288678 -440.287734 -440.332128  34.109 -1883.313896 -1895.296808 -1906.558712 -1748.282745
97072    gdb_97073                 CN=C1CNC(C)CO1       4.06782    1.008280    0.847380   2.9604   83.40 -0.2285  0.0261  0.2546  1416.8893  0.183313 -420.413184 -420.403782 -420.402837 -420.447640  34.635 -1943.379685 -1956.143218 -1967.997491 -1801.759062
97073    gdb_97074                 CN=C1COC(C)CO1       4.21035    1.013260    0.853560   2.5386   79.69 -0.2407  0.0201  0.2608  1392.7346  0.170426 -440.293164 -440.283800 -440.282856 -440.327732  33.924 -1880.336994 -1892.235819 -1903.497723 -1745.524215
97074    gdb_97075                CN=C1COC(=NC)N1       4.48189    0.955740    0.799600   0.4349   81.43 -0.2318  0.0068  0.2386  1436.2322  0.147212 -435.293781 -435.284151 -435.283207 -435.329476  33.017 -1720.191677 -1730.145852 -1740.221764 -1599.096872
97075    gdb_97076                CN=C1CC(CO1)C#C       5.66776    0.860310    0.773070   2.0240   82.41 -0.2462  0.0248  0.2711  1462.5963  0.146705 -401.933218 -401.923981 -401.923037 -401.968439  33.057 -1791.486112 -1801.688153 -1811.764065 -1670.710082
97076    gdb_97077                CN=C1CC(CO1)C#N       3.29488    1.042760    0.989630   4.0226   75.87 -0.2577  0.0057  0.2634  1267.3160  0.136445 -418.037863 -418.029061 -418.028117 -418.072628  30.864 -1708.547620 -1718.133447 -1727.616363 -1593.862820
97077    gdb_97078                CN=C1CCC(O1)C#C       2.96026    1.153970    0.970880   2.4021   80.91 -0.2440  0.0249  0.2689  1272.9425  0.146673 -401.932275 -401.923181 -401.922237 -401.966923  32.951 -1790.894371 -1801.186146 -1811.262058 -1669.758778
97078    gdb_97079                CN=C1CCC(O1)C#N       3.01522    1.148200    0.966020   3.3912   75.90 -0.2589  0.0051  0.2640  1251.9760  0.136170 -418.037211 -418.028380 -418.027436 -418.072209  31.023 -1708.138484 -1717.706114 -1727.189030 -1593.599894
97079    gdb_97080                CN=C1COC(O1)C#C       3.06567    1.179170    0.991820   1.3208   73.29 -0.2569  0.0136  0.2705  1220.4227  0.122605 -437.850119 -437.841265 -437.840321 -437.884591  31.306 -1603.007509 -1611.672153 -1620.562073 -1494.876413
97080    gdb_97081                CN=C1COC(O1)C#N       3.10363    1.177960    0.991370   2.5875   68.43 -0.2733 -0.0055  0.2678  1197.3714  0.112053 -453.952886 -453.944331 -453.943387 -453.987189  29.477 -1518.890555 -1526.853644 -1535.150568 -1417.030784
97081    gdb_97082                CN=C1NC(CO1)C#C       3.35174    1.074070    0.993400   2.8467   78.05 -0.2235  0.0247  0.2482  1261.6948  0.135754 -417.983779 -417.974771 -417.973827 -418.018420  32.233 -1674.609423 -1684.065984 -1693.548900 -1559.846812
97082    gdb_97083                CN=C1NC(CO1)C#N       3.42950    1.066860    0.990360   3.3240   73.14 -0.2408  0.0042  0.2450  1240.0578  0.125341 -434.088420 -434.079780 -434.078836 -434.122613  30.310 -1591.668421 -1600.466725 -1609.356645 -1483.002060
97083    gdb_97084                CN=C1NCC(O1)C#N       3.33720    1.099450    0.869380   3.0033   73.65 -0.2387 -0.0067  0.2321  1294.2442  0.125129 -434.086899 -434.078216 -434.077272 -434.121142  30.438 -1590.713980 -1599.485300 -1608.375220 -1482.078994
97084    gdb_97085                CN=C1CC(CO1)C=O       3.89567    0.921210    0.866810   2.0103   76.27 -0.2538 -0.0334  0.2204  1380.9561  0.146512 -439.109368 -439.100099 -439.099154 -439.145023  31.933 -1765.345969 -1775.527303 -1785.602587 -1644.586255
97085    gdb_97086                CN=C1CCC(O1)C=O       2.72868    1.267810    1.041220   3.7451   75.65 -0.2459 -0.0363  0.2096  1210.2659  0.146583 -439.110561 -439.101504 -439.100560 -439.145662  31.728 -1766.094588 -1776.408953 -1786.484865 -1644.987233
97086    gdb_97087                CN=C1COC(O1)C=O       3.27933    1.076280    0.878930   1.5218   69.36 -0.2559 -0.0487  0.2072  1297.8930  0.122109 -475.028932 -475.019830 -475.018886 -475.064526  30.578 -1578.538423 -1587.046817 -1595.936737 -1470.855368
97087    gdb_97088                CN=C1NC(CO1)C=O       3.13446    1.158750    0.997140   4.0354   72.68 -0.2263 -0.0448  0.1815  1230.1318  0.135529 -455.163407 -455.154449 -455.153505 -455.198272  31.065 -1650.651757 -1660.139065 -1669.621981 -1535.773684
97088    gdb_97089               CN=C1OCC(C=O)=C1       6.22818    0.856660    0.760180   0.6907   83.74 -0.2493 -0.0896  0.1597  1437.9779  0.123366 -437.916317 -437.907582 -437.906638 -437.951578  30.068 -1644.547349 -1653.286667 -1662.176587 -1536.911358
97089    gdb_97090                CN=C1NCC1(N)C#N       2.41804    1.257670    1.105390   4.9688   76.65 -0.2429 -0.0030  0.2399  1195.7002  0.135447 -414.174800 -414.165086 -414.164142 -414.209688  34.071 -1633.601710 -1642.614622 -1652.097538 -1518.633903
97090    gdb_97091                CN=C1NCC1(O)C#C       2.43945    1.260740    1.095230   2.2403   78.26 -0.2286  0.0101  0.2387  1203.2605  0.132870 -417.948742 -417.938755 -417.937811 -417.983771  35.434 -1652.623390 -1661.465619 -1670.948535 -1538.104253
97091    gdb_97092                CN=C1NCC1(O)C#N       2.45973    1.258490    1.106750   4.6920   73.17 -0.2459 -0.0086  0.2372  1177.3867  0.122374 -434.054332 -434.044579 -434.043635 -434.089520  33.511 -1570.277894 -1578.377780 -1587.267700 -1462.235905
97092    gdb_97093                CN=C1OCC1(C)C#C       2.45587    1.226660    1.102830   1.7642   81.31 -0.2519  0.0195  0.2713  1229.1880  0.144849 -401.909014 -401.899194 -401.898250 -401.943941  34.959 -1776.297884 -1786.134087 -1796.210000 -1655.337367
97093    gdb_97094                CN=C1OCC1(C)C#N       2.47035    1.229030    1.110330   3.9185   76.17 -0.2700 -0.0004  0.2696  1203.5419  0.134593 -418.014864 -418.005412 -418.004467 -418.049555  32.884 -1694.115540 -1703.293487 -1712.775775 -1579.384305
97094    gdb_97095                CN=C1OCC1(N)C#C       2.49131    1.226040    1.112390   0.6240   77.87 -0.2454  0.0077  0.2531  1204.8659  0.133934 -417.950935 -417.941230 -417.940285 -417.985735  34.518 -1653.999517 -1663.018704 -1672.500993 -1539.336680
97095    gdb_97096                CN=C1OCC1(N)C#N       2.52713    1.230890    1.115990   2.8023   72.90 -0.2723 -0.0107  0.2616  1178.9429  0.123669 -434.057107 -434.047767 -434.046823 -434.091722  32.447 -1572.019232 -1580.378279 -1589.268199 -1463.617679
97096    gdb_97097                CN=C1OCC1(O)C#C       2.51883    1.239810    1.101290   0.9268   74.30 -0.2570 -0.0009  0.2561  1188.5554  0.121137 -437.830476 -437.820901 -437.819957 -437.865270  33.706 -1590.681349 -1598.893560 -1607.783480 -1482.752311
97097    gdb_97098                CN=C1OCC1(O)C#N       2.53962    1.239440    1.109510   3.0668   69.25 -0.2770 -0.0224  0.2546  1163.2698  0.110705 -453.934185 -453.924960 -453.924016 -453.968742  31.733 -1507.155509 -1514.698167 -1522.995091 -1405.455125
97098    gdb_97099                CN=C1NCC1(O)C=O       2.65182    1.213770    1.035040   4.2260   73.65 -0.2331 -0.0441  0.1890  1217.8120  0.133482 -455.133120 -455.123534 -455.122589 -455.168015  33.646 -1631.646392 -1640.739625 -1650.221913 -1516.787144
97099    gdb_97100                CN=C1OCC1(C)C=O       2.51773    1.159520    1.147520   2.2012   76.07 -0.2541 -0.0381  0.2160  1219.7138  0.145001 -439.089966 -439.080184 -439.079240 -439.125301  33.710 -1753.171040 -1763.030461 -1773.106373 -1632.210522
97100    gdb_97101                CN=C1OCC1(O)C=O       2.75799    1.188650    1.041900   2.3112   69.62 -0.2612 -0.0544  0.2068  1202.9998  0.121771 -475.014889 -475.005752 -475.004808 -475.049388  31.926 -1569.726314 -1578.212745 -1587.102665 -1461.356137
97101    gdb_97102                 CN=C1NCC11OC1C       2.45117    1.372920    0.991310   3.4497   80.51 -0.2283  0.0129  0.2412  1251.9810  0.157601 -419.176140 -419.166678 -419.165734 -419.210526  34.219 -1794.975062 -1805.923839 -1816.592747 -1666.681474
97102    gdb_97103                 CN=C1OCC11CC1C       2.42818    1.349710    1.013040   2.0735   83.66 -0.2408  0.0295  0.2703  1263.4157  0.169866 -403.134581 -403.125103 -403.124159 -403.169155  34.294 -1917.500587 -1929.328504 -1940.590408 -1782.947597
97103    gdb_97104                 CN=C1OCC11CC1O       2.38430    1.482060    1.055420   2.2702   76.26 -0.2427  0.0189  0.2615  1174.3914  0.146611 -439.057676 -439.048746 -439.047802 -439.091664  32.584 -1732.908774 -1743.302833 -1753.378745 -1611.103002
97104    gdb_97105                 CN=C1OCC11CN1C       2.54100    1.366510    1.035690   0.9293   80.44 -0.2370  0.0164  0.2534  1222.6402  0.158147 -419.166656 -419.157364 -419.156420 -419.201006  33.355 -1789.023766 -1800.079220 -1810.748128 -1660.707589
97105    gdb_97106                 CN=C1OCC11NC1C       2.49682    1.335800    0.997410   2.9541   80.36 -0.2433  0.0194  0.2627  1255.5675  0.158312 -419.173920 -419.164593 -419.163649 -419.208365  33.523 -1793.581992 -1804.615483 -1815.284391 -1665.325427
97106    gdb_97107                 CN=C1OCC11OC1C       2.52244    1.351040    0.995570   2.1639   76.53 -0.2546  0.0066  0.2612  1236.8117  0.145622 -439.058639 -439.049428 -439.048484 -439.092982  32.781 -1733.513065 -1743.730794 -1753.806706 -1611.930059
97107    gdb_97108                 CN=C1NCC11CCO1       2.96007    1.257600    1.030460   3.0982   79.42 -0.2230  0.0181  0.2410  1230.1142  0.158861 -419.172290 -419.163161 -419.162217 -419.206950  32.596 -1792.559152 -1803.716890 -1814.385798 -1664.437502
97108    gdb_97109               CN=C1C2(CCC2)CO1       3.18338    1.154330    0.990910   2.0226   82.60 -0.2448  0.0276  0.2724  1287.9245  0.170838 -403.133817 -403.124753 -403.123809 -403.168389  32.746 -1917.021170 -1929.108876 -1940.370780 -1782.466925
97109    gdb_97110                 CN=C1OCC11CCN1       2.86063    1.291480    1.042910   0.9923   78.72 -0.2317  0.0196  0.2513  1217.5120  0.159835 -419.176479 -419.167614 -419.166670 -419.210652  31.959 -1795.187787 -1806.511187 -1817.180095 -1666.760540
97110    gdb_97111                 CN=C1OCC11CCO1       3.05194    1.243930    1.031490   2.4052   75.39 -0.2482  0.0094  0.2576  1215.9045  0.146985 -439.054953 -439.046132 -439.045188 -439.089390  31.102 -1731.200067 -1741.662525 -1751.738437 -1609.676047
97111    gdb_97112               CN=C1C2(COC2)CO1       3.08912    1.190820    0.994690   1.9622   75.07 -0.2557  0.0163  0.2721  1236.0573  0.147153 -439.049919 -439.041115 -439.040171 -439.084341  30.895 -1728.041187 -1738.514312 -1748.590224 -1606.507754
97112    gdb_97113                  CN=C1OCC1C#CC       2.89657    0.883900    0.723830   2.0190   84.72 -0.2447  0.0264  0.2711  1609.9519  0.145568 -401.917261 -401.907112 -401.906168 -401.955016  33.952 -1781.472951 -1791.102704 -1801.178616 -1662.287029
97113    gdb_97114                CC(=O)N1CCC1=NC       2.69282    1.258750    0.876520   3.4607   82.89 -0.2384 -0.0104  0.2280  1325.5073  0.157816 -419.241735 -419.231903 -419.230959 -419.277214  34.204 -1836.136515 -1846.853113 -1857.522021 -1708.528794
97114    gdb_97115                CN=C1CCN1C(=O)N       2.20368    1.573130    0.936790   4.5512   78.39 -0.2361  0.0062  0.2423  1231.5601  0.147642 -435.297500 -435.288098 -435.287154 -435.332316  33.651 -1722.525383 -1732.622630 -1742.698542 -1600.878998
97115    gdb_97116         C[NH+]=C1NCC1C([O-])=O       1.86228    1.248250    0.953380   1.2817   71.16 -0.1883  0.0458  0.2342  1307.4277  0.133350 -455.164408 -455.153713 -455.152769 -455.203281  34.312 -1651.279893 -1659.677219 -1669.160135 -1538.916877
97116    gdb_97117                CN=C1OCC1C(C)=O       2.54562    1.255850    0.943320   1.9472   75.99 -0.2513 -0.0242  0.2271  1279.2176  0.145384 -439.100678 -439.091020 -439.090075 -439.136238  33.290 -1759.892916 -1769.830149 -1779.905433 -1639.073588
97117    gdb_97118                CN=C1OCC1C(N)=O       2.78741    1.256330    0.923210   1.8052   71.92 -0.2508  0.0085  0.2593  1249.4050  0.135751 -455.175007 -455.165833 -455.164889 -455.209867  32.330 -1657.930861 -1667.282628 -1676.765544 -1543.049651
97118    gdb_97119                 CN=C1OCC1C(C)C       2.71306    1.112830    0.833280   1.9374   85.76 -0.2468  0.0321  0.2788  1455.1819  0.192686 -404.354719 -404.344404 -404.343460 -404.390381  36.946 -2055.296543 -2068.376341 -2080.824237 -1908.055321
97119    gdb_97120                 CN=C1OCC1C(C)O       2.75922    1.111990    0.838160   1.5256   78.57 -0.2486  0.0282  0.2768  1400.4940  0.169070 -440.280486 -440.270355 -440.269411 -440.316143  35.812 -1872.381434 -1883.798961 -1895.060865 -1738.252013
97120    gdb_97121                 CN=C1OCC1N(C)C       2.85262    1.157310    0.866240   1.9457   83.20 -0.2202  0.0267  0.2469  1392.9312  0.181111 -420.382112 -420.372027 -420.371083 -420.417490  35.810 -1923.881726 -1936.216670 -1948.071570 -1782.839665
97121    gdb_97122                 CN=C1OCC1C1CC1       3.04492    1.058780    0.827750   2.0262   82.74 -0.2454  0.0317  0.2771  1429.1200  0.170614 -403.128507 -403.119224 -403.118280 -403.163644  33.222 -1913.689097 -1925.639378 -1936.901282 -1779.489395
97122    gdb_97123                 CN=C1OCC1C1CN1       2.39862    1.430550    1.033440   2.3875   77.70 -0.2388  0.0203  0.2591  1204.6431  0.160085 -419.170053 -419.161152 -419.160208 -419.204355  31.878 -1791.155415 -1802.456224 -1813.125132 -1662.809116
97123    gdb_97124                 CN=C1OCC1C1CO1       3.15483    1.050160    0.827400   0.3198   75.33 -0.2539  0.0227  0.2766  1382.9280  0.146624 -439.050105 -439.041061 -439.040117 -439.085207  31.490 -1728.157903 -1738.480427 -1748.556339 -1607.051177
97124    gdb_97125                 CN=C1OCC1N1CC1       2.53799    1.381430    1.026270   0.7058   78.42 -0.2326  0.0210  0.2536  1214.0392  0.159045 -419.161856 -419.152842 -419.151898 -419.196424  32.153 -1786.011723 -1797.241624 -1807.910532 -1657.832342
97125    gdb_97126                  CN=C1OCC1CC#C       2.35806    1.207210    0.838380   2.0830   80.47 -0.2473  0.0261  0.2734  1370.5845  0.145576 -401.906019 -401.896394 -401.895450 -401.941498  33.789 -1774.418494 -1784.377062 -1794.452974 -1653.804362
97126    gdb_97127                  CN=C1OCC1CC#N       2.36481    1.210570    0.840330   4.7933   75.67 -0.2619  0.0120  0.2739  1342.4487  0.135342 -418.013130 -418.003874 -418.002930 -418.048452  31.707 -1693.027440 -1702.328378 -1711.811294 -1578.692162
97127    gdb_97128                  CN=C1NCC1OC=N       2.47978    1.159710    0.835480   4.3533   78.34 -0.2336  0.0144  0.2480  1379.7675  0.146551 -435.242241 -435.232481 -435.231537 -435.278028  33.374 -1687.849863 -1697.722462 -1707.798374 -1566.812789
97128    gdb_97129                  CN=C1NCC1OC=O       2.46498    1.160180    0.835220   5.6942   73.56 -0.2393  0.0033  0.2426  1355.8271  0.134163 -455.144806 -455.135160 -455.134215 -455.180625  32.469 -1638.979462 -1648.035044 -1657.517333 -1524.700033
97129    gdb_97130                  CN=C1OCC1CC=O       2.54845    1.051970    0.776730   2.9901   75.88 -0.2482 -0.0245  0.2237  1441.2880  0.145660 -439.085678 -439.076054 -439.075110 -439.121729  32.609 -1750.480281 -1760.438849 -1770.514761 -1629.969060
97130    gdb_97131                  CN=C1OCC1NC=O       3.89176    0.918090    0.780850   2.2072   73.70 -0.2597  0.0118  0.2715  1437.0414  0.135233 -455.158292 -455.148904 -455.147960 -455.194718  31.832 -1647.442048 -1656.659528 -1666.142444 -1533.543517
97131    gdb_97132                  CN=C1OCC1OC=N       2.56850    1.142610    0.832470   2.6321   74.19 -0.2580  0.0024  0.2604  1366.0206  0.134714 -455.123699 -455.114321 -455.113377 -455.159289  31.734 -1625.734629 -1634.958384 -1644.441300 -1511.311501
97132    gdb_97133                  CN=C1OCC1OC=O       2.56734    1.134930    0.829200   3.7591   69.50 -0.2694 -0.0094  0.2599  1345.9178  0.122338 -475.025849 -475.016600 -475.015656 -475.061522  30.810 -1576.603812 -1585.019963 -1593.909883 -1468.970331
97133    gdb_97134               CN=C1NCC2(C)OC12       4.16968    1.101630    0.976550   3.4306   79.64 -0.2222  0.0213  0.2436  1271.6495  0.158777 -419.206232 -419.197231 -419.196287 -419.239694  33.479 -1813.858063 -1825.096121 -1835.765029 -1684.984657
97134    gdb_97135               CN=C1OCC2(C)CC12       3.92606    1.104550    1.000770   2.8976   83.52 -0.2369  0.0314  0.2683  1280.1159  0.170938 -403.161330 -403.152389 -403.151445 -403.195005  33.392 -1934.285825 -1946.450714 -1957.712618 -1799.168704
97135    gdb_97136               CN=C1OCC2(C)CN12       3.97901    1.157120    1.037750   3.6211   79.65 -0.2420  0.0335  0.2755  1229.2686  0.158958 -419.200515 -419.191654 -419.190710 -419.234295  32.552 -1810.270594 -1821.596504 -1832.265412 -1681.596736
97136    gdb_97137               CN=C1OCC2(C)NC12       4.08143    1.107520    0.996520   3.5428   80.14 -0.2340  0.0226  0.2566  1263.0220  0.159454 -419.200159 -419.191350 -419.190405 -419.233747  32.629 -1810.047200 -1821.405741 -1832.074021 -1681.252861
97137    gdb_97138               CN=C1OCC2(C)OC12       4.23590    1.109500    0.993850   3.1278   76.33 -0.2467  0.0095  0.2563  1246.4919  0.146561 -439.084329 -439.075570 -439.074626 -439.117928  31.990 -1749.633771 -1760.135135 -1770.211047 -1627.583898
97138    gdb_97139               CN=C1OCC2(O)CC12       4.02055    1.110130    1.001490   3.3223   76.14 -0.2397  0.0269  0.2666  1228.0957  0.147126 -439.081659 -439.072970 -439.072026 -439.115151  32.329 -1747.958322 -1758.503611 -1768.579523 -1625.841306
97139    gdb_97140               CN=C1CC2(CC2)CO1       4.41905    0.999260    0.914120   2.6844   82.96 -0.2394  0.0353  0.2747  1351.9787  0.171105 -403.154318 -403.145392 -403.144448 -403.189179  32.857 -1929.885732 -1942.060034 -1953.321938 -1795.512837
97140    gdb_97141               CN=C1CC2(CN2)CO1       4.51617    1.004970    0.916150   2.4411   79.34 -0.2415  0.0305  0.2720  1326.2697  0.159881 -419.195318 -419.186557 -419.185613 -419.229874  31.961 -1807.009429 -1818.398090 -1829.066998 -1678.822518
97141    gdb_97142               CN=C1CC2(CO2)CO1       4.68269    1.000210    0.908180   2.9747   75.83 -0.2449  0.0273  0.2721  1313.6994  0.146843 -439.077862 -439.069148 -439.068204 -439.112445  31.361 -1745.575671 -1756.105272 -1766.181184 -1624.143267
97142    gdb_97143               CN=C1CCC2(O1)CC2       3.21030    1.197550    0.966990   2.5849   82.94 -0.2336  0.0335  0.2671  1281.8123  0.170729 -403.157789 -403.148878 -403.147934 -403.192512  33.093 -1932.063815 -1944.247530 -1955.509434 -1797.604325
97143    gdb_97144               CN=C1NC2(CC2)CO1       4.60268    1.023220    0.926070   3.2210   80.53 -0.2122  0.0629  0.2751  1320.5379  0.159751 -419.206393 -419.197615 -419.196671 -419.240333  32.530 -1813.959092 -1825.337085 -1836.005993 -1685.385635
97144    gdb_97145               CN=C1OCC2C(C)C12       2.95312    1.273480    1.161210   2.7350   82.48 -0.2376  0.0297  0.2673  1184.1184  0.171554 -403.157605 -403.148781 -403.147836 -403.191292  32.837 -1931.948354 -1944.186662 -1955.447938 -1796.838764
97145    gdb_97146               CN=C1OCC2C(C)N12       2.88729    1.386540    1.218600   3.5670   78.61 -0.2377  0.0346  0.2723  1123.0640  0.159444 -419.196355 -419.187538 -419.186594 -419.230505  32.043 -1807.660156 -1819.013677 -1829.682585 -1679.218477
97146    gdb_97147               CN=C1OCC2C(O)C12       3.11115    1.277970    1.186130   2.4836   75.17 -0.2458  0.0188  0.2646  1128.3137  0.148005 -439.079401 -439.070972 -439.070028 -439.112615  31.486 -1746.541407 -1757.249848 -1767.325760 -1624.249943
97147    gdb_97148                 CN=C1OCC2C1N2C       3.09288    1.298640    1.181490   2.3580   79.39 -0.2343  0.0168  0.2510  1145.2652  0.159611 -419.188123 -419.179438 -419.178493 -419.221707  31.954 -1802.494502 -1813.930854 -1824.599134 -1673.697652
97148    gdb_97149                 CN=C1OCC2CC12C       2.59444    1.516910    1.099590   2.5202   82.60 -0.2385  0.0326  0.2711  1172.2376  0.171052 -403.161996 -403.153043 -403.152099 -403.195593  33.379 -1934.703746 -1946.861105 -1958.123009 -1799.537680
97149    gdb_97150                 CN=C1OCC2CC12O       2.68969    1.538130    1.110850   1.9741   75.72 -0.2403  0.0205  0.2608  1121.1266  0.147419 -439.085502 -439.076939 -439.075995 -439.118692  32.077 -1750.369840 -1760.994194 -1771.070106 -1628.063315
97150    gdb_97151                 CN=C1OCC2NC12C       2.63861    1.528630    1.096560   3.1204   79.20 -0.2353  0.0254  0.2607  1153.8791  0.159545 -419.201212 -419.192392 -419.191448 -419.234766  32.613 -1810.707967 -1822.059605 -1832.728513 -1681.892292
97151    gdb_97152                 CN=C1OCC2OC12C       2.66175    1.541640    1.096090   2.6734   75.44 -0.2480  0.0119  0.2600  1136.3168  0.146621 -439.085541 -439.076775 -439.075831 -439.119108  31.974 -1750.394312 -1760.891283 -1770.967195 -1628.324359
97152    gdb_97153                 CN=C1OCC2CC1C2       3.44747    1.337690    1.148800   3.0407   82.08 -0.2393  0.0339  0.2732  1143.3635  0.172811 -403.152272 -403.144078 -403.143134 -403.185910  31.000 -1928.601848 -1941.235487 -1952.497391 -1793.461510
97153    gdb_97154                 CN=C1OCC2CC1N2       3.52347    1.342310    1.155240   3.3412   78.72 -0.2330  0.0282  0.2612  1122.9058  0.161529 -419.186628 -419.178586 -419.177642 -419.220312  30.258 -1801.556376 -1813.396216 -1824.065124 -1672.822277
97154    gdb_97155                 CN=C1OCC2CC1O2       3.58088    1.345090    1.158330   2.9170   75.13 -0.2408  0.0170  0.2578  1105.1842  0.148788 -439.070983 -439.063069 -439.062124 -439.104057  29.573 -1741.259036 -1752.290645 -1762.365929 -1618.879721
97155    gdb_97156                 CN=C1CC2CC2CO1       3.35878    1.264020    1.095050   2.9405   81.48 -0.2395  0.0312  0.2707  1186.2636  0.172213 -403.152246 -403.143761 -403.142816 -403.185783  32.034 -1928.585533 -1941.036567 -1952.297843 -1793.381816
97156    gdb_97157                 CN=C1CC2NC2CO1       4.08266    1.155700    0.970110   3.1355   78.19 -0.2391  0.0312  0.2703  1236.6543  0.160864 -419.191383 -419.183044 -419.182100 -419.225036  31.213 -1804.540181 -1816.193651 -1826.862559 -1675.786630
97157    gdb_97158                 CN=C1CC2OC2CO1       4.10098    1.158090    0.968330   1.8204   74.12 -0.2459  0.0231  0.2691  1217.5719  0.147838 -439.073029 -439.064703 -439.063759 -439.106868  30.571 -1742.542920 -1753.315994 -1763.391906 -1620.643649
97158    gdb_97159                 CN=C1CCC2CC2O1       3.26973    1.281890    1.007320   2.8448   81.91 -0.2366  0.0324  0.2690  1226.5034  0.171873 -403.150216 -403.141675 -403.140731 -403.184121  32.183 -1927.311690 -1939.727583 -1950.989487 -1792.338896
97159    gdb_97160                 CN=C1CN2CC2CO1       3.46400    1.281500    1.110930   2.4931   78.36 -0.2321  0.0233  0.2554  1154.1891  0.160418 -419.185448 -419.177098 -419.176154 -419.218929  31.150 -1800.815916 -1812.462483 -1823.131391 -1671.954432
97160    gdb_97161                 CN=C1CNC2CC2O1       3.47497    1.275570    1.008660   2.9886   79.04 -0.2226  0.0326  0.2552  1205.6084  0.160290 -419.185440 -419.177015 -419.176071 -419.219054  31.725 -1800.810895 -1812.410399 -1823.079307 -1672.032871
97161    gdb_97162                 CN=C1COC2CC2O1       3.56932    1.279170    1.018120   2.4673   75.43 -0.2399  0.0234  0.2633  1182.4896  0.147588 -439.063341 -439.055046 -439.054102 -439.096923  30.728 -1736.463613 -1747.256140 -1757.332052 -1614.403072
97162    gdb_97163                 CN=C1OCC2CCC12       3.11965    1.353060    1.079130   2.6707   81.57 -0.2399  0.0284  0.2683  1183.8889  0.172383 -403.156868 -403.148417 -403.147473 -403.190684  31.332 -1931.485880 -1943.958249 -1955.220153 -1796.457238
97163    gdb_97164                 CN=C1OCC2CCN12       3.24299    1.388910    1.076140   3.5798   78.78 -0.2176  0.0492  0.2668  1159.6416  0.161050 -419.200230 -419.191883 -419.190939 -419.234077  30.320 -1810.091754 -1821.740203 -1832.409111 -1681.459939
97164    gdb_97165                 CN=C1OCC2COC12       3.42873    1.322390    1.074790   3.5879   75.00 -0.2436  0.0076  0.2512  1152.3476  0.148618 -439.073028 -439.064846 -439.063902 -439.106551  29.588 -1742.542292 -1753.405728 -1763.481640 -1620.444729
97165    gdb_97166                 CN=C1OCC2OCC12       3.45482    1.309420    1.070230   1.7088   74.59 -0.2487  0.0184  0.2671  1151.2396  0.148566 -439.078365 -439.070175 -439.069231 -439.112041  29.596 -1745.891308 -1756.749724 -1766.825636 -1623.889753
97166    gdb_97167                CC1=CCOC(=NC)C1       3.22270    1.134590    0.887940   2.9257   84.96 -0.2360  0.0118  0.2478  1359.8604  0.170027 -403.171115 -403.161529 -403.160585 -403.206678  34.221 -1940.426000 -1952.186147 -1963.448051 -1806.493617
97167    gdb_97168               CN=C1C(=CCO1)C#C       2.24205    1.549020    0.926650   2.5814   85.37 -0.2335 -0.0454  0.1881  1226.1141  0.122947 -400.736315 -400.727515 -400.726570 -400.770925  31.453 -1668.270327 -1676.969484 -1685.858777 -1560.481851
97168    gdb_97169               CN=C1C(=CCO1)C#N       2.25186    1.548710    0.928220   5.3166   79.31 -0.2556 -0.0702  0.1854  1201.6051  0.112711 -416.839434 -416.831036 -416.830092 -416.873381  29.358 -1584.374256 -1592.436492 -1600.733416 -1482.547116
97169    gdb_97170               CN=C1C(=CCO1)C=O       2.56788    1.326450    0.884260   3.2052   78.04 -0.2475 -0.0773  0.1702  1262.8288  0.123247 -437.913920 -437.905146 -437.904202 -437.949079  30.181 -1643.043210 -1651.758055 -1660.647975 -1535.343213
97170    gdb_97171               CN=C1C(=O)C=CCN1       2.99246    1.453030    1.000340   4.2642   81.74 -0.2211 -0.0700  0.1511  1162.5359  0.136732 -418.033529 -418.025086 -418.024141 -418.067013  30.954 -1705.827996 -1715.639099 -1725.121387 -1590.339357
97171    gdb_97172                  CN=C1OCC=CC1C       2.41817    1.479660    1.027300   2.3849   84.41 -0.2387  0.0147  0.2533  1225.2130  0.170622 -403.164353 -403.154962 -403.154017 -403.199370  33.875 -1936.182785 -1948.065295 -1959.326571 -1801.907781
97172    gdb_97173                  CN=C1OCC=CC1O       2.36912    1.598680    1.014520   3.0000   76.35 -0.2541 -0.0008  0.2533  1172.3819  0.147238 -439.092722 -439.083880 -439.082936 -439.127094  32.168 -1754.900455 -1765.349734 -1775.425646 -1633.335646
97173    gdb_97174                 CN=C1C=CC=CCO1       3.49275    1.260560    0.973890   2.5952   88.76 -0.2239 -0.0555  0.1684  1218.4641  0.148645 -401.961050 -401.952782 -401.951838 -401.994145  30.955 -1808.950942 -1819.761040 -1829.836952 -1686.840828
97174    gdb_97175                  CN=C1CCC=CCO1       3.16822    1.241360    0.954450   2.1621   84.00 -0.2404 -0.0010  0.2394  1268.5659  0.171450 -403.152914 -403.143925 -403.142981 -403.187392  33.099 -1929.004709 -1941.139478 -1952.401382 -1794.391478
97175    gdb_97176                CN=C1CC(=N)OCO1       3.45101    1.180530    0.950710   3.1292   73.67 -0.2588  0.0037  0.2625  1233.9762  0.136494 -455.163836 -455.155353 -455.154409 -455.197915  30.541 -1650.920958 -1660.706334 -1670.189250 -1535.549664
97176    gdb_97177                CN=C1CC(=O)CCO1       3.18508    1.173410    0.930160   3.3128   75.59 -0.2467 -0.0275  0.2191  1265.5382  0.146878 -439.119127 -439.110218 -439.109274 -439.154483  31.862 -1771.469830 -1781.877066 -1791.952978 -1650.522490
97177    gdb_97178                CN=C1CC(=O)OCO1       3.49012    1.174230    0.946380   3.5381   68.64 -0.2656 -0.0100  0.2556  1216.5660  0.124192 -475.064536 -475.056178 -475.055234 -475.098529  29.681 -1600.880253 -1609.855514 -1618.745434 -1492.192557
97178    gdb_97179                CN=C1CCCC(=O)N1       2.56429    1.343750    0.916800   1.5191   80.75 -0.2465 -0.0124  0.2342  1274.9840  0.160941 -419.272042 -419.263378 -419.262434 -419.305745  32.220 -1855.154430 -1866.603959 -1877.272867 -1726.432254
97179    gdb_97180                CN=C1CCCC(=O)O1       2.56934    1.385940    0.940580   2.9795   76.74 -0.2566 -0.0116  0.2450  1241.7452  0.147780 -439.142408 -439.133672 -439.132728 -439.176800  31.480 -1786.078867 -1796.594663 -1806.670575 -1664.526608
97180    gdb_97181                CN=C1CCNC(=O)N1       2.68904    1.348300    0.929780   2.2231   76.98 -0.2452  0.0022  0.2474  1241.5614  0.149995 -435.332612 -435.324015 -435.323071 -435.366139  31.788 -1744.558479 -1755.160871 -1765.236783 -1622.103235
97181    gdb_97182                CN=C1CCNC(=O)O1       2.66999    1.398250    0.961640   3.8282   73.29 -0.2567  0.0025  0.2592  1204.3401  0.136970 -455.203830 -455.195163 -455.194218 -455.238119  30.901 -1676.017553 -1685.687467 -1695.169755 -1560.778035
97182    gdb_97183                CN=C1CCOC(=N)N1       2.77822    1.345060    0.939590   1.6980   78.97 -0.2326  0.0024  0.2349  1235.5195  0.149399 -435.300043 -435.291524 -435.290579 -435.333517  31.609 -1724.121138 -1734.772476 -1744.847760 -1601.632636
97183    gdb_97184                CN=C1CCOC(=O)N1       2.78693    1.343490    0.940520   2.5643   73.12 -0.2573 -0.0094  0.2479  1215.7152  0.137324 -455.205198 -455.196827 -455.195882 -455.238652  30.507 -1676.875985 -1686.731642 -1696.213930 -1561.112498
97184    gdb_97185                CN=C1CCOC(=O)O1       2.79293    1.383690    0.967360   3.6720   69.55 -0.2681 -0.0086  0.2595  1182.6970  0.124186 -475.074715 -475.066285 -475.065341 -475.108915  29.653 -1607.267667 -1616.197748 -1625.087668 -1498.709865
97185    gdb_97186                CN=C1CNCC(=O)N1       2.62523    1.346460    0.922820   0.9739   76.87 -0.2343 -0.0170  0.2173  1248.7815  0.149653 -435.306408 -435.297799 -435.296854 -435.340148  31.656 -1728.115233 -1738.710095 -1748.785379 -1605.793648
97186    gdb_97187                CN=C1CNCC(=O)O1       2.63415    1.386890    0.948760   1.9347   73.05 -0.2440 -0.0167  0.2272  1214.7070  0.136559 -455.176973 -455.168319 -455.167375 -455.211385  30.858 -1659.164544 -1668.842615 -1678.325531 -1544.002210
97187    gdb_97188                CN=C1COCC(=N)N1       2.69462    1.348680    0.927250   1.9439   78.94 -0.2412 -0.0095  0.2318  1246.3960  0.148950 -435.278839 -435.270248 -435.269304 -435.312435  31.733 -1710.815437 -1721.421594 -1731.497506 -1588.403492
97188    gdb_97189                CN=C1COCC(=O)N1       2.69367    1.351820    0.929300   1.1877   73.70 -0.2575 -0.0219  0.2356  1226.4273  0.136706 -455.182301 -455.173826 -455.172881 -455.215893  30.789 -1662.507912 -1672.298307 -1681.780596 -1546.831020
97189    gdb_97190                CN=C1COCC(=O)O1       2.70760    1.390480    0.953100   1.7788   69.81 -0.2682 -0.0224  0.2457  1194.1131  0.123644 -475.052697 -475.044201 -475.043257 -475.086827  29.964 -1593.451174 -1602.339839 -1611.229759 -1484.849446
97190    gdb_97191                CN=C1NC(=N)OCO1       3.81095    1.193080    0.937500   2.8120   72.59 -0.2368  0.0135  0.2504  1215.9497  0.125929 -471.233016 -471.224797 -471.223853 -471.266341  29.766 -1545.727859 -1554.789717 -1563.679637 -1436.260797
97191    gdb_97192                CN=C1NC(=O)CCO1       3.49589    1.177800    0.908670   3.0115   75.21 -0.2417 -0.0069  0.2348  1256.6425  0.137180 -455.201669 -455.193175 -455.192231 -455.235442  30.654 -1674.661506 -1684.439979 -1693.922895 -1559.098194
97192    gdb_97193                CN=C1NC(=O)OCO1       3.84263    1.188690    0.934780   3.2480   66.88 -0.2564  0.0000  0.2565  1197.0476  0.113930 -491.138268 -491.130235 -491.129291 -491.171449  28.638 -1498.543575 -1506.833597 -1515.130521 -1395.723716
97193    gdb_97194                CN=C1NCCC(=O)N1       2.68199    1.357140    0.928240   2.1288   77.97 -0.2243 -0.0062  0.2181  1243.7194  0.149858 -435.324452 -435.315858 -435.314914 -435.357996  31.719 -1739.438005 -1750.042280 -1760.118192 -1616.993429
97194    gdb_97195                CC1=CC(=NC)OCC1       3.41175    1.111000    0.866040   3.2502   90.20 -0.2271 -0.0209  0.2062  1379.0851  0.170891 -403.180108 -403.170863 -403.169918 -403.214543  33.800 -1946.069189 -1958.043316 -1969.304592 -1811.428975
97195    gdb_97196                CN=C1C=C(CCO1)N       3.51540    1.118220    0.873300   4.5446   87.88 -0.1981 -0.0011  0.1970  1336.4484  0.160320 -419.233766 -419.224756 -419.223812 -419.267733  33.623 -1831.135895 -1842.368307 -1853.037215 -1702.579382
97196    gdb_97197                 CN=C1CC(C)CCO1       3.23107    1.078740    0.852070   2.6563   86.53 -0.2385  0.0271  0.2656  1426.3266  0.194692 -404.375831 -404.366368 -404.365423 -404.410233  35.266 -2068.544513 -2082.158948 -2094.606217 -1920.512630
97197    gdb_97198                 CN=C1CC(C)OCO1       3.56881    1.086220    0.872860   1.6364   79.34 -0.2458  0.0192  0.2651  1364.4921  0.170775 -440.302471 -440.293270 -440.292325 -440.336731  33.673 -1886.177220 -1898.178329 -1909.439606 -1751.171169
97198    gdb_97199                 CN=C1CC(O)CCO1       3.31822    1.078870    0.854370   1.5241   79.15 -0.2432  0.0216  0.2648  1367.6652  0.171166 -440.300047 -440.290847 -440.289903 -440.334222  34.065 -1884.656138 -1896.657875 -1907.919779 -1749.596748
97199    gdb_97200                 CN=C1CCCC(C)O1       2.35128    1.356790    0.912130   2.7021   86.35 -0.2376  0.0273  0.2649  1347.5397  0.194435 -404.379903 -404.370394 -404.369450 -404.414478  35.409 -2071.099730 -2084.685299 -2097.133195 -1923.176406
97200    gdb_97201                 CN=C1CCOC(C)O1       2.57481    1.345190    0.932250   1.5906   79.23 -0.2450  0.0194  0.2645  1289.5666  0.170560 -440.305884 -440.296679 -440.295735 -440.340149  33.784 -1888.318908 -1900.317508 -1911.579412 -1753.315994
97201    gdb_97202                 CN=C1CN(CCO1)C       3.37254    1.112790    0.875220   2.6543   83.83 -0.2225  0.0259  0.2484  1377.3096  0.182918 -420.406230 -420.396878 -420.395934 -420.440680  34.240 -1939.015988 -1951.810896 -1963.665796 -1797.391599
97202    gdb_97203                 CN=C1CNCC(C)O1       2.41253    1.353860    0.915720   2.5482   82.71 -0.2214  0.0234  0.2448  1322.8939  0.183216 -420.415166 -420.405723 -420.404779 -420.449785  34.783 -1944.623408 -1957.361213 -1969.216113 -1803.105068
97203    gdb_97204                 CN=C1COCC(C)O1       2.47187    1.357230    0.919450   2.5857   79.26 -0.2408  0.0207  0.2616  1301.6479  0.170400 -440.293422 -440.284076 -440.283132 -440.328078  33.902 -1880.498891 -1892.409012 -1903.670916 -1745.741333
97204    gdb_97205                 CC1(CCOC1=NC)C       2.22680    1.478490    1.119880   2.4009   84.91 -0.2393  0.0371  0.2764  1226.4092  0.193341 -404.380224 -404.370152 -404.369208 -404.416306  36.653 -2071.301160 -2084.533442 -2096.981338 -1924.323492
97205    gdb_97206                 CN=C1OCCC1(C)O       2.28056    1.504380    1.133580   2.1299   77.76 -0.2530  0.0247  0.2777  1176.1627  0.170049 -440.309552 -440.300000 -440.299056 -440.343929  35.194 -1890.620611 -1902.401465 -1913.663369 -1755.687978
97206    gdb_97207               CC1(C(=NC)OCO1)C       2.36343    1.466670    1.142970   1.1138   77.76 -0.2513  0.0274  0.2787  1179.5160  0.169105 -440.307598 -440.297766 -440.296822 -440.342498  35.261 -1889.394458 -1900.999610 -1912.261514 -1754.790013
97207    gdb_97208               CN=C1C2(CC2)CCO1       2.33347    1.603050    1.058300   2.5519   82.70 -0.2362  0.0317  0.2678  1190.5094  0.171589 -403.158895 -403.150030 -403.149086 -403.193112  32.706 -1932.757840 -1944.970421 -1956.232325 -1797.980830
97208    gdb_97209                 CN=C1OCCC11CN1       2.33733    1.634340    1.064620   2.1734   79.21 -0.2369  0.0202  0.2571  1163.9867  0.160622 -419.201965 -419.193268 -419.192324 -419.236173  31.668 -1811.180482 -1822.609303 -1833.278211 -1682.775198
97209    gdb_97210                 CN=C1OCCC11CO1       2.41103    1.601100    1.061370   2.7715   75.60 -0.2456  0.0084  0.2540  1153.6072  0.147334 -439.077254 -439.068591 -439.067647 -439.111443  31.198 -1745.194145 -1755.755749 -1765.831661 -1623.514503
97210    gdb_97211               CN=C1C2(CC2)OCO1       2.50575    1.582090    1.074250   1.2769   75.73 -0.2440  0.0223  0.2662  1145.4537  0.147201 -439.079440 -439.070823 -439.069879 -439.113207  31.337 -1746.565880 -1757.156349 -1767.232261 -1624.621429
97211    gdb_97212                CN=C1C(=NC)OCO1       2.79507    1.275230    0.890350   3.0136   78.09 -0.2560 -0.0317  0.2244  1299.9512  0.134624 -455.155922 -455.146374 -455.145430 -455.192003  31.679 -1645.954852 -1655.071930 -1664.554846 -1531.839830
97212    gdb_97213                  CN=C1OCCC1C#C       2.37242    1.396100    1.034770   2.5149   80.72 -0.2440  0.0191  0.2631  1212.7561  0.146901 -401.930151 -401.920980 -401.920036 -401.964939  32.913 -1789.561542 -1799.804999 -1809.880911 -1668.513801
97213    gdb_97214                  CN=C1OCCC1C#N       2.36928    1.408490    1.029980   4.4015   75.73 -0.2623  0.0002  0.2625  1191.4022  0.136622 -418.036944 -418.028135 -418.027191 -418.071436  30.863 -1707.970939 -1717.552374 -1727.035290 -1593.114829
97214    gdb_97215                  CN=C1OCOC1C#C       2.43407    1.426540    1.032820   1.4006   73.28 -0.2563  0.0096  0.2659  1172.6878  0.122864 -437.848763 -437.839865 -437.838921 -437.883146  31.274 -1602.156606 -1610.793640 -1619.683560 -1493.969662
97215    gdb_97216                  CN=C1OCOC1C#N       2.43420    1.438810    1.031210   3.6427   68.38 -0.2755 -0.0105  0.2650  1150.0575  0.112425 -453.952772 -453.944194 -453.943250 -453.986975  29.347 -1518.819019 -1526.767675 -1535.064599 -1416.896497
97216    gdb_97217                  CN=C1CCCN1C=O       1.86918    1.779580    0.960460   2.0084   80.50 -0.2460 -0.0156  0.2304  1230.3186  0.160546 -419.249658 -419.240938 -419.239994 -419.283362  32.020 -1841.108268 -1852.522657 -1863.191565 -1712.386720
97217    gdb_97218                  CN=C1NCCN1C=O       1.95250    1.772620    0.960580   6.2930   77.73 -0.2234  0.0026  0.2260  1215.4614  0.147947 -435.295753 -435.286387 -435.285443 -435.330580  32.407 -1721.429124 -1731.548962 -1741.624874 -1599.789642
97218    gdb_97219                  CN=C1OCCC1C=O       2.59040    1.316230    1.005840   1.9426   75.54 -0.2498 -0.0333  0.2164  1218.2306  0.147048 -439.113364 -439.104232 -439.103288 -439.148653  31.604 -1767.853495 -1778.120798 -1788.196710 -1646.864113
97219    gdb_97220                  CN=C1OCCN1C=N       2.55130    1.386900    0.916600   1.6981   79.85 -0.2237  0.0086  0.2323  1263.3951  0.148961 -435.290353 -435.281301 -435.280357 -435.325009  31.508 -1718.040576 -1728.357451 -1738.433363 -1596.293790
97220    gdb_97221                CN=C1N(CCO1)C=O       1.99312    1.780390    0.967290   5.4099   74.36 -0.2406 -0.0069  0.2337  1192.7861  0.136042 -455.175814 -455.166913 -455.165969 -455.210345  30.694 -1658.437261 -1667.960338 -1677.443254 -1543.349600
97221    gdb_97222                  CN=C1OCOC1C=O       2.71723    1.342940    1.046760   1.5812   68.42 -0.2543 -0.0403  0.2140  1157.3683  0.122805 -475.030024 -475.021119 -475.020175 -475.064993  30.113 -1579.223662 -1587.855676 -1596.745596 -1471.148415
97222    gdb_97223                 CN=C1COCC2CN12       2.75851    1.507790    1.079260   1.8970   78.96 -0.2257  0.0085  0.2342  1144.4182  0.159969 -419.171534 -419.163131 -419.162187 -419.205030  31.308 -1792.084755 -1803.698064 -1814.366972 -1663.232685
97223    gdb_97224                 CN=C1OCCC2CC12       3.06551    1.353780    1.031770   2.7217   83.07 -0.2376  0.0246  0.2622  1207.0543  0.172448 -403.151466 -403.143000 -403.142056 -403.184894  32.038 -1928.096076 -1940.559032 -1951.820936 -1792.823961
97224    gdb_97225                 CN=C1OCCC2CN12       2.83848    1.526510    1.106550   3.8498   79.30 -0.2189  0.0426  0.2614  1132.3362  0.160521 -419.191175 -419.182839 -419.181895 -419.224544  31.096 -1804.409660 -1816.065012 -1826.733920 -1675.477895
97225    gdb_97226                 CN=C1OCCC2NC12       3.12696    1.360450    1.033390   3.0474   79.67 -0.2386  0.0161  0.2546  1186.7717  0.161047 -419.191683 -419.183360 -419.182416 -419.225004  31.204 -1804.728434 -1816.391944 -1827.060852 -1675.766550
97226    gdb_97227                 CN=C1OCCC2OC12       3.19082    1.363570    1.041210   3.2917   75.98 -0.2506  0.0028  0.2533  1164.9267  0.148276 -439.074569 -439.066356 -439.065412 -439.107770  30.434 -1743.509284 -1754.353267 -1764.429179 -1621.209662
97227    gdb_97228                 CN=C1OCCN2CC12       3.16192    1.367560    1.040340   2.1213   79.69 -0.2320  0.0152  0.2473  1178.7885  0.160375 -419.183622 -419.175203 -419.174259 -419.217400  31.185 -1799.670084 -1811.273353 -1821.942261 -1670.994971
97228    gdb_97229                 CN=C1OCOC2CC12       3.26223    1.365180    1.048120   1.5222   75.77 -0.2467  0.0150  0.2618  1154.5668  0.148388 -439.074093 -439.065935 -439.064991 -439.107280  30.409 -1743.210589 -1754.089085 -1764.164997 -1620.902183
97229    gdb_97230                  CC1=CCCOC1=NC       2.32129    1.559450    0.971240   2.5791   87.60 -0.2326 -0.0215  0.2111  1250.6617  0.170997 -403.178536 -403.169300 -403.168356 -403.212955  33.799 -1945.082745 -1957.062519 -1968.324423 -1810.432491
97230    gdb_97231                CN=C1C(=NCCO1)N       2.49286    1.569580    1.006610   0.9541   79.25 -0.2288 -0.0266  0.2022  1178.7347  0.149085 -435.291578 -435.282829 -435.281885 -435.325380  32.363 -1718.809274 -1729.316285 -1739.392197 -1596.526596
97231    gdb_97232                  CN=C1CC=CCCO1       3.00688    1.268250    0.975660   2.1934   84.08 -0.2379  0.0100  0.2479  1258.8038  0.171321 -403.154711 -403.145660 -403.144716 -403.189510  33.140 -1930.132343 -1942.228206 -1953.490110 -1795.720542
97232    gdb_97233                  CN=C1CN=COCO1       3.27140    1.283680    1.021900   2.5195   72.73 -0.2533  0.0037  0.2570  1170.4489  0.136829 -455.146036 -455.137578 -455.136634 -455.180339  30.071 -1639.751298 -1649.552361 -1659.035277 -1524.520565
97233    gdb_97234                  CN=C1NC=NCCO1       3.55370    1.226960    0.955440   1.1183   79.99 -0.2238  0.0022  0.2260  1230.2973  0.149557 -435.280272 -435.271693 -435.270749 -435.314124  31.123 -1711.714658 -1722.328345 -1732.404257 -1589.463354
97234    gdb_97235                CN=C1C(=O)CCCN1       2.43861    1.479000    0.956780   5.4332   80.83 -0.2267 -0.0447  0.1820  1238.6626  0.160045 -419.234899 -419.226003 -419.225059 -419.268921  32.798 -1831.846863 -1843.150810 -1853.819718 -1703.324862
97235    gdb_97236                CN=C1C(=O)NCCN1       2.96268    1.422380    0.992750   4.5074   78.37 -0.2224 -0.0286  0.1938  1184.4101  0.149873 -435.304621 -435.296014 -435.295070 -435.338185  31.871 -1726.993874 -1737.589991 -1747.665903 -1604.561848
97236    gdb_97237                  CN=C1NCCOC1=N       2.94441    1.433010    0.998710   3.7265   79.15 -0.2196 -0.0302  0.1894  1180.8142  0.149201 -435.274705 -435.266154 -435.265210 -435.308456  31.700 -1708.221315 -1718.852573 -1728.928485 -1585.906633
97237    gdb_97238                CN=C1C(=O)OCCN1       2.98560    1.445790    1.012310   4.2526   74.30 -0.2303 -0.0448  0.1855  1154.6981  0.136948 -455.176110 -455.167654 -455.166710 -455.209625  30.911 -1658.623004 -1668.425322 -1677.908238 -1542.897794
97238    gdb_97239                CN=C1C(=O)CCCO1       2.45824    1.511340    0.973240   4.6343   77.13 -0.2479 -0.0584  0.1896  1209.4449  0.147255 -439.110306 -439.101432 -439.100488 -439.145226  31.665 -1765.934573 -1776.363772 -1786.439684 -1644.713639
97239    gdb_97240                  CN=C1OCCNC1=N       2.53314    1.542890    0.991770   4.1726   78.29 -0.2258 -0.0265  0.1993  1186.9854  0.149410 -435.282771 -435.274021 -435.273077 -435.317266  31.632 -1713.282803 -1723.789186 -1733.865098 -1591.434988
97240    gdb_97241                CN=C1C(=O)NCCO1       2.52122    1.538190    0.993210   5.4671   74.26 -0.2510 -0.0312  0.2198  1173.6826  0.136778 -455.178252 -455.169583 -455.168639 -455.212449  30.972 -1659.967128 -1669.635787 -1679.118703 -1544.669879
97241    gdb_97242                  CN=C1OCCOC1=N       2.53661    1.556440    1.028260   4.7914   74.88 -0.2503 -0.0325  0.2178  1152.6845  0.136098 -455.149046 -455.140426 -455.139482 -455.183371  30.696 -1641.640100 -1651.339507 -1660.822423 -1526.423173
97242    gdb_97243                CN=C1C(=O)OCCO1       2.91803    1.488130    1.055470   3.3644   69.80 -0.2492 -0.0530  0.1962  1115.5860  0.124156 -475.047830 -475.039503 -475.038559 -475.081442  29.834 -1590.397088 -1599.391802 -1608.281722 -1481.470310
97243    gdb_97244                CN=C1C(=O)COCO1       2.58295    1.507200    0.992150   3.2001   70.04 -0.2556 -0.0709  0.1847  1158.3180  0.123462 -475.029831 -475.021244 -475.020300 -475.064452  29.959 -1579.102553 -1587.934115 -1596.824035 -1470.808932
97244    gdb_97245                   CN=C1OCCCC1C       2.21083    1.511520    0.953770   2.4415   85.81 -0.2391  0.0246  0.2638  1298.4589  0.194704 -404.374859 -404.365360 -404.364416 -404.409417  35.266 -2067.934574 -2081.526419 -2093.974315 -1920.000582
97245    gdb_97246                   CN=C1OCCCC1O       2.25954    1.522170    1.003320   3.0403   78.11 -0.2497  0.0258  0.2755  1226.9107  0.171645 -440.302568 -440.293356 -440.292412 -440.337643  33.537 -1886.238088 -1898.232295 -1909.494199 -1751.743457
97246    gdb_97247                   CN=C1OCCNC1C       2.30197    1.520550    0.965430   2.6477   82.82 -0.2286  0.0251  0.2537  1266.5399  0.183439 -420.412561 -420.403212 -420.402268 -420.447003  34.523 -1942.988747 -1955.785538 -1967.640438 -1801.359338
97247    gdb_97248                   CN=C1OCCOC1C       2.35982    1.517240    0.973560   2.1642   79.14 -0.2405  0.0188  0.2593  1243.0497  0.170585 -440.292126 -440.282837 -440.281892 -440.326667  33.784 -1879.685639 -1891.631528 -1902.892805 -1744.855918
97248    gdb_97249                   CN=C1OCOCC1C       2.59709    1.386810    1.049340   1.3556   78.24 -0.2469  0.0177  0.2645  1212.0438  0.171253 -440.296370 -440.287206 -440.286261 -440.330570  33.401 -1882.348787 -1894.373115 -1905.634391 -1747.305086
97249    gdb_97250                   CN=C1OCOCC1O       2.34652    1.551760    1.023650   1.9991   71.00 -0.2589  0.0163  0.2752  1170.0638  0.147860 -476.222624 -476.213797 -476.212853 -476.256808  31.823 -1699.739276 -1710.197341 -1720.273253 -1577.800472
97250    gdb_97251                  CN=C1C=CCCCO1       3.28400    1.200230    0.924130   3.2676   88.93 -0.2273 -0.0224  0.2049  1302.7782  0.172032 -403.164418 -403.155591 -403.154646 -403.198434  32.694 -1936.223573 -1948.459998 -1959.721275 -1801.320433
97251    gdb_97252                  CN=C1OCCNC=C1       3.45566    1.204710    0.930790   4.7788   86.94 -0.1932 -0.0029  0.1903  1268.8553  0.160836 -419.216401 -419.207564 -419.206620 -419.250339  32.552 -1820.239202 -1831.580172 -1842.249080 -1691.664490
97252    gdb_97253                  CN=C1OCOCC=C1       3.49787    1.220750    0.945760   2.6108   81.77 -0.2365 -0.0312  0.2052  1242.0766  0.148228 -439.088005 -439.079494 -439.078550 -439.121808  30.943 -1751.940495 -1762.597480 -1772.673392 -1630.018633
97253    gdb_97254                   CN=C1CCCCCO1       3.12269    1.160720    0.915730   2.8072   85.83 -0.2363  0.0279  0.2641  1348.4975  0.195526 -404.363354 -404.354052 -404.353108 -404.397910  34.528 -2060.715083 -2074.430547 -2086.878443 -1912.779836
97254    gdb_97255                   CN=C1CCCOCO1       3.30178    1.186170    0.941390   2.3783   78.86 -0.2409  0.0229  0.2638  1283.1832  0.171909 -440.289746 -440.280794 -440.279850 -440.324022  32.706 -1878.192168 -1890.349527 -1901.611431 -1743.196157
97255    gdb_97256                   CN=C1CCOCCO1       3.33118    1.161850    0.925580   1.6219   78.88 -0.2436  0.0206  0.2641  1293.1346  0.171335 -440.279757 -440.270697 -440.269752 -440.314152  33.016 -1871.923980 -1884.013569 -1895.274845 -1737.002643
97256    gdb_97257                   CN=C1COCCCO1       3.32229    1.186600    0.938880   3.0898   79.19 -0.2419  0.0209  0.2628  1287.6820  0.171582 -440.280927 -440.271909 -440.270965 -440.315345  32.883 -1872.658166 -1884.774110 -1896.036014 -1737.751261
97257    gdb_97258               CC(=O)C(N=CN)C#N       2.33370    1.181550    0.814710   4.2626   74.91 -0.2440 -0.0315  0.2125  1361.8355  0.121487 -434.095189 -434.085195 -434.084251 -434.131083  34.588 -1595.916029 -1603.864686 -1612.754606 -1488.317061
97258    gdb_97259               NC=NC(C#C)C(N)=O       2.24361    1.216130    0.833980   0.6174   76.39 -0.2270  0.0140  0.2410  1341.5386  0.122125 -434.061467 -434.051448 -434.050504 -434.097304  35.897 -1574.755171 -1582.688140 -1591.578060 -1467.120435
97259    gdb_97260        NC=[NH+]C(C#C)C([O-])=O       2.15599    0.873510    0.623710   3.0599   87.84 -0.1528 -0.0143  0.1385  1671.8459  0.106386 -453.921194 -453.909317 -453.908373 -453.961549  37.365 -1499.003539 -1504.882044 -1513.178968 -1400.941453
97260    gdb_97261       NC=N[C-](C#N)C(N)=[NH2+]       2.32005    1.181930    0.786010   4.3666   87.00 -0.1784  0.0024  0.1808  1385.1073  0.125231 -430.282892 -430.273312 -430.272368 -430.317114  35.347 -1552.826241 -1561.034059 -1569.923979 -1443.817888
97261    gdb_97262               CC(C#C)(C#C)N=CN       1.98955    1.248060    1.036980   2.5875   84.86 -0.2341  0.0207  0.2548  1271.3898  0.131768 -380.796691 -380.786385 -380.785441 -380.831534  38.126 -1693.885872 -1702.528553 -1712.011469 -1579.506041
97262    gdb_97263               CC(N=CN)(C#C)C#N       2.00330    1.254870    1.042880   5.9093   79.52 -0.2502  0.0033  0.2535  1244.6836  0.121360 -396.904826 -396.894783 -396.893839 -396.939614  36.176 -1613.137386 -1621.055922 -1629.945842 -1505.100417
97263    gdb_97264               CC(C#N)(C#N)N=CN       2.03801    1.258860    1.053070   5.6565   74.56 -0.2647 -0.0148  0.2499  1216.8447  0.110729 -413.010099 -413.000221 -412.999277 -413.044939  34.407 -1530.592970 -1537.725865 -1546.022789 -1428.966005
97264    gdb_97265       CC(C)([NH+]=CN)C([O-])=O       2.71147    1.087000    0.934510   7.1387   75.48 -0.2408  0.0033  0.2442  1315.3963  0.157120 -456.396333 -456.386045 -456.385101 -456.432600  37.220 -1796.472298 -1806.902125 -1817.571033 -1669.103031
97265    gdb_97266               CC(C=O)(N=CN)C#N       2.22877    1.159200    1.040020   5.3090   74.47 -0.2459 -0.0357  0.2103  1244.7832  0.121237 -434.088988 -434.078866 -434.077922 -434.124536  35.137 -1592.024846 -1599.893181 -1608.783101 -1484.208760
97266    gdb_97267               CN=CN(C)C(=N)C#N       4.15318    0.880880    0.733340   1.9413   84.81 -0.2452 -0.0638  0.1814  1498.9868  0.134916 -414.200532 -414.190590 -414.189646 -414.236195  34.037 -1649.748771 -1658.618611 -1668.101527 -1535.267284
97267    gdb_97268               CN=CN(C)C(=O)C#C       4.20595    0.881320    0.735280   2.2659   85.67 -0.2471 -0.0510  0.1961  1506.1907  0.133210 -417.998904 -417.988860 -417.987916 -418.034211  34.906 -1684.100497 -1692.906958 -1702.389874 -1569.755807
97268    gdb_97269               CN=CN(C)C(=O)C#N       4.19748    0.882580    0.735900   3.7906   79.76 -0.2692 -0.0749  0.1943  1479.0901  0.122655 -434.099365 -434.089635 -434.088691 -434.134454  33.101 -1598.536507 -1606.650826 -1615.540746 -1490.432394
97269    gdb_97270               CN=CN(C)C(=N)C=O       4.26632    0.820890    0.695650   2.0665   83.39 -0.2328 -0.0846  0.1482  1584.1436  0.145769 -435.271405 -435.261304 -435.260360 -435.307705  34.612 -1706.150535 -1715.809154 -1725.885066 -1585.435374
97270    gdb_97271               CN=CN(C)C(=O)C=O       3.68515    0.915150    0.739840   1.1498   78.68 -0.2535 -0.0892  0.1642  1488.2997  0.133315 -455.172312 -455.162268 -455.161324 -455.208581  33.858 -1656.239724 -1665.045558 -1674.528474 -1542.242674
97271    gdb_97272         CC(CC([O-])=O)[NH+]=CN       2.56085    0.984730    0.737560   7.9035   77.03 -0.2378  0.0057  0.2435  1505.8865  0.158511 -456.395388 -456.385588 -456.384643 -456.430464  35.676 -1795.879302 -1806.615354 -1817.283634 -1667.762672
97272    gdb_97273         C[NH+]=CN(C)CC([O-])=O       2.18830    1.504410    0.976620   3.8029   72.75 -0.2324  0.0142  0.2466  1233.6693  0.159306 -456.369940 -456.360733 -456.359789 -456.404156  33.258 -1779.910453 -1791.018618 -1801.687526 -1651.254165
97273    gdb_97274               CC(=O)C(C=O)N=CN       2.37043    1.126210    0.828720   3.6188   74.84 -0.2307 -0.0317  0.1990  1372.3395  0.132092 -455.172164 -455.161994 -455.161050 -455.208167  35.249 -1656.146853 -1664.873621 -1674.356537 -1541.982886
97274    gdb_97275               CC(=O)N(C=N)C=NC       2.39480    1.161180    0.805190   4.0925   81.97 -0.2464 -0.0201  0.2263  1418.8671  0.145351 -435.287855 -435.277795 -435.276851 -435.323498  34.885 -1716.473058 -1726.157405 -1736.233317 -1595.345624
97275    gdb_97276               CN=CN(C=N)C(=O)N       2.62469    1.144980    0.801160   1.9726   77.61 -0.2491 -0.0202  0.2289  1392.5954  0.135906 -451.375934 -451.366526 -451.365582 -451.410507  33.612 -1623.139252 -1632.343554 -1641.826470 -1507.717757
97276    gdb_97277               CC(=N)N(C=NC)C=O       2.64157    1.111180    0.798670   2.2153   80.87 -0.2509 -0.0252  0.2257  1429.1956  0.145910 -435.296869 -435.286960 -435.286016 -435.332400  34.516 -1722.129425 -1731.908525 -1741.984437 -1600.931709
97277    gdb_97278               CC(=O)N(C=NC)C=O       2.64853    1.115030    0.792290   1.3621   76.10 -0.2591 -0.0370  0.2221  1415.0859  0.133252 -455.198084 -455.188225 -455.187281 -455.233679  33.808 -1672.411886 -1681.333809 -1690.816725 -1557.991895
97278    gdb_97279               CN=CN(C=O)C(=N)N       2.65199    1.134370    0.802970   1.4078   77.11 -0.2424 -0.0294  0.2129  1392.5859  0.135412 -451.361055 -451.351531 -451.350587 -451.396149  33.866 -1613.802546 -1622.934057 -1632.416973 -1498.707983
97279    gdb_97280               CN=CN(C=O)C(=O)N       2.66113    1.138950    0.801540   0.4087   72.12 -0.2603 -0.0370  0.2233  1373.8584  0.123283 -471.272160 -471.262778 -471.261834 -471.306936  32.889 -1570.291072 -1578.623136 -1587.513056 -1461.734525
97280    gdb_97281               NC=NC(C=O)C(N)=O       2.69386    1.117620    0.815460   1.6839   70.95 -0.2346 -0.0364  0.1983  1342.1544  0.122681 -471.246843 -471.237315 -471.236370 -471.281666  34.140 -1554.404426 -1562.644875 -1571.534167 -1445.877372
97281    gdb_97282                CC(C)N(C=NC)C=O       2.66824    0.950820    0.832570   3.5957   85.93 -0.2420 -0.0199  0.2221  1519.0731  0.180265 -420.440388 -420.429699 -420.428755 -420.476385  37.744 -1960.450440 -1972.406369 -1984.261269 -1819.796808
97282    gdb_97283                CN=CN(C=O)C1CC1       2.04029    1.218840    0.816980   3.7621   83.46 -0.2344 -0.0206  0.2139  1433.5206  0.158074 -419.210518 -419.200952 -419.200008 -419.245723  33.963 -1816.547566 -1827.431082 -1838.099990 -1688.767909
97283    gdb_97284                 CN=CN(C=N)C=NC       1.98990    1.068240    0.701110   0.5579   90.51 -0.2297 -0.0114  0.2183  1622.1460  0.158141 -415.394222 -415.384030 -415.383086 -415.429707  35.334 -1770.948370 -1781.438438 -1792.107346 -1642.984224
97284    gdb_97285                 CN=CN(C=NC)C=O       1.99907    1.064400    0.700590   2.3972   84.74 -0.2484 -0.0280  0.2204  1602.5653  0.145553 -435.291763 -435.281688 -435.280744 -435.327258  34.449 -1718.925364 -1728.600297 -1738.676209 -1597.705057
97285    gdb_97286                 CN=CN(CC#C)C=N       1.83619    1.211600    0.775890   1.5847   86.96 -0.2277 -0.0084  0.2193  1479.9764  0.145624 -398.092915 -398.082790 -398.081846 -398.129176  35.363 -1730.822307 -1740.466493 -1750.542405 -1610.338696
97286    gdb_97287                 CN=CN(CC#C)C=O       1.85592    1.201960    0.775910   3.5529   81.04 -0.2502 -0.0236  0.2266  1459.9265  0.133157 -417.991372 -417.981384 -417.980440 -418.027365  34.405 -1679.374099 -1688.215701 -1697.698617 -1565.459880
97287    gdb_97288                 CN=CN(CC#N)C=N       1.99075    1.141780    0.782100   3.5435   81.72 -0.2443 -0.0226  0.2217  1456.3203  0.135267 -414.198760 -414.189005 -414.188061 -414.234919  33.319 -1648.636825 -1657.624009 -1667.106925 -1534.466583
97288    gdb_97289                 CN=CN(CC#N)C=O       1.91613    1.178240    0.777080   3.5761   76.08 -0.2669 -0.0384  0.2285  1436.0902  0.122701 -434.096103 -434.086457 -434.085513 -434.131987  32.420 -1596.489573 -1604.656602 -1613.546522 -1488.884329
97289    gdb_97290                 CN=CN(CC=O)C=O       1.94729    1.066810    0.722770   2.8540   76.45 -0.2529 -0.0480  0.2049  1529.8199  0.132816 -455.170938 -455.160909 -455.159965 -455.207631  33.396 -1655.377527 -1664.192774 -1673.675690 -1541.646541
97290    gdb_97291       NC=[NH+]C1(CC1)C([O-])=O       2.85844    1.473550    1.094310   2.9268   68.99 -0.2379  0.0149  0.2528  1103.8714  0.137597 -455.169317 -455.161273 -455.160329 -455.202078  30.868 -1654.360335 -1664.421187 -1673.904103 -1538.161983
97291    gdb_97292              C1C(CO1)(C#N)N=CN       2.53290    1.215040    0.932700   4.5032   73.95 -0.2492  0.0100  0.2593  1250.6478  0.123810 -434.054350 -434.045281 -434.044337 -434.088823  32.089 -1570.289189 -1578.818292 -1587.708212 -1461.798531
97292    gdb_97293                CN=CN1C(C)C1C#N       2.19110    1.309870    1.027150   4.2162   81.55 -0.2448  0.0016  0.2464  1255.2377  0.145871 -398.112924 -398.103304 -398.102360 -398.147563  33.986 -1743.378134 -1753.339212 -1763.415124 -1621.876704
97293    gdb_97294                CN=CN1C(C)CC1=O       2.52773    1.143770    0.830610   4.8686   84.45 -0.2394 -0.0156  0.2238  1421.6937  0.157676 -419.234963 -419.225396 -419.224452 -419.269871  34.020 -1831.887024 -1842.769912 -1853.438820 -1703.920996
97294    gdb_97295                CN=CN1C2CC1C2=O       5.54030    0.893320    0.879750   3.0299   79.28 -0.2347 -0.0091  0.2256  1353.6757  0.134675 -417.937938 -417.929696 -417.928751 -417.971033  30.489 -1645.843783 -1655.781015 -1665.263304 -1530.111043
97295    gdb_97296                CN=CN1C2CC2C1=O       3.37166    1.111850    0.906780   4.8583   80.27 -0.2349 -0.0150  0.2198  1305.1960  0.135110 -417.993854 -417.985384 -417.984440 -418.027534  30.722 -1680.931576 -1690.725737 -1700.208653 -1565.565929
97296    gdb_97297                CN=CN1C=NC2CC12       4.87094    0.968000    0.855960   3.2520   85.32 -0.2148 -0.0127  0.2021  1372.2129  0.148674 -398.123357 -398.115195 -398.114251 -398.156495  30.407 -1749.924936 -1760.800922 -1770.876834 -1627.481615
97297    gdb_97298                 CN=CN1C=CCC1=O       3.48816    1.087980    0.837880   1.7390   82.74 -0.2212 -0.0175  0.2037  1355.2838  0.136091 -418.057917 -418.049517 -418.048573 -418.091165  30.821 -1721.131685 -1730.969771 -1740.452687 -1605.494954
97298    gdb_97299                 CN=CN1C=NCC1=N       3.47531    1.092000    0.839540   1.1248   82.75 -0.2317 -0.0183  0.2135  1351.8339  0.137211 -414.214843 -414.206441 -414.205497 -414.248199  30.467 -1658.729053 -1668.565256 -1678.048172 -1542.799902
97299    gdb_97300                 CN=CN1C=NCC1=O       3.51558    1.088880    0.840000   1.3931   77.49 -0.2519 -0.0289  0.2230  1333.7909  0.124794 -434.115528 -434.107273 -434.106329 -434.148777  29.582 -1608.678935 -1617.718830 -1626.608750 -1499.420205
97300    gdb_97301                CN=CN1CC(C)C1=O       3.92057    0.899920    0.776100   4.5723   85.02 -0.2397 -0.0159  0.2237  1523.6896  0.157939 -419.232464 -419.222799 -419.221855 -419.267586  33.884 -1830.318879 -1841.140271 -1851.809179 -1702.487138
97301    gdb_97302                CN=CN1CC(N)C1=N       4.00918    0.910640    0.780560   2.8960   85.04 -0.2254 -0.0100  0.2154  1493.1456  0.159732 -415.377175 -415.367554 -415.366609 -415.412065  34.238 -1760.251224 -1771.099599 -1781.767880 -1631.913711
97302    gdb_97303                CN=CN1CC(O)C1=N       3.97248    0.923380    0.791610   2.9851   81.14 -0.2311 -0.0158  0.2153  1454.6765  0.146776 -435.255550 -435.246007 -435.245063 -435.290491  33.508 -1696.201380 -1706.210149 -1716.286061 -1574.633434
97303    gdb_97304                CN=CN1CC(O)C1=O       4.04361    0.901020    0.773870   3.3830   77.52 -0.2437 -0.0261  0.2177  1468.3017  0.134280 -455.151746 -455.142284 -455.141340 -455.186763  32.687 -1643.334374 -1652.505418 -1661.988334 -1528.551683
97304    gdb_97305                CN=CN1CC1(C)C#N       4.33593    0.841290    0.806920   3.9852   83.50 -0.2545 -0.0090  0.2456  1471.5506  0.145687 -398.115219 -398.105602 -398.104658 -398.149758  34.312 -1744.818267 -1754.781228 -1764.857140 -1623.254086
97305    gdb_97306         C[NH+]=CN1CC1C([O-])=O       3.03372    1.375040    1.046070   3.1038   68.74 -0.2531  0.0014  0.2545  1141.9927  0.137094 -455.150049 -455.142021 -455.141077 -455.182866  29.990 -1642.269492 -1652.340384 -1661.823300 -1526.106281
97306    gdb_97307         NC=[NH+]C1CC1C([O-])=O       3.13967    0.980990    0.815590   7.5296   76.16 -0.2331  0.0004  0.2336  1386.7733  0.136013 -455.177325 -455.168535 -455.167591 -455.211248  32.545 -1659.385427 -1668.978157 -1678.461073 -1543.916241
97307    gdb_97308                 CN=CN1CC=CC1=O       3.48616    1.098580    0.844050   2.7709   81.93 -0.2397 -0.0459  0.1938  1339.9424  0.136687 -418.060954 -418.052627 -418.051683 -418.094200  30.385 -1723.037430 -1732.921324 -1742.404240 -1607.399444
97308    gdb_97309                  CN=CN1CCCC1=O       3.23828    1.063610    0.820660   2.3420   83.30 -0.2389 -0.0117  0.2272  1412.8875  0.160457 -419.265966 -419.257135 -419.256191 -419.299838  32.070 -1851.341685 -1862.686420 -1873.355328 -1722.725558
97309    gdb_97310                  CN=CN1CCNC1=O       3.36110    1.070650    0.826910   3.0391   79.57 -0.2313  0.0104  0.2417  1380.7160  0.149554 -435.324487 -435.315731 -435.314787 -435.358321  31.464 -1739.459968 -1749.962586 -1760.038498 -1617.197370
97310    gdb_97311                  CN=CN1CCOC1=N       3.41752    1.067450    0.827900   2.2830   80.33 -0.2262  0.0089  0.2351  1379.1027  0.148894 -435.293765 -435.284970 -435.284026 -435.327812  31.387 -1720.181637 -1730.659782 -1740.735694 -1598.052697
97311    gdb_97312                  CN=CN1CCOC1=O       3.66657    1.081740    0.851880   5.8497   74.99 -0.2444 -0.0030  0.2414  1338.3908  0.136272 -455.186475 -455.177693 -455.176749 -455.220881  30.425 -1665.127134 -1674.724885 -1684.207801 -1549.961035
97312    gdb_97313          NC=[NH+]CC#CC([O-])=O       3.42642    0.662600    0.579630   5.4861   75.37 -0.2446 -0.0418  0.2028  1815.0587  0.111067 -453.942466 -453.932684 -453.931740 -453.979777  33.320 -1512.351911 -1519.545046 -1527.841970 -1412.379687
97313    gdb_97314                 CC#CC(=O)NC=NC       5.12322    0.587420    0.530470   2.9389   90.58 -0.2475 -0.0423  0.2052  2068.2004  0.133502 -418.019491 -418.009000 -418.008055 -418.057608  34.830 -1697.019024 -1705.544989 -1715.027278 -1584.437635
97314    gdb_97315                 CC#CC(=O)OC=NC       5.36698    0.605510    0.547820   1.7930   84.37 -0.2631 -0.0523  0.2108  2000.3552  0.120510 -437.887616 -437.877243 -437.876299 -437.925665  33.797 -1626.537213 -1634.248672 -1643.138592 -1520.650717
97315    gdb_97316               CC(=O)C(=N)NC=NC       4.55604    0.732740    0.636190   2.6088   84.24 -0.2328 -0.0737  0.1591  1749.4274  0.145786 -435.298092 -435.288038 -435.287094 -435.333744  35.150 -1722.896868 -1732.584979 -1742.660891 -1601.775081
97316    gdb_97317               CN=CNC(=N)C(=O)N       4.45503    0.737310    0.643220   3.3150   79.06 -0.2392 -0.0468  0.1924  1696.0665  0.135976 -451.365411 -451.355748 -451.354804 -451.400534  34.341 -1616.535975 -1625.580262 -1635.063178 -1501.459610
97317    gdb_97318        C[NH+]=CNC(=N)C([O-])=O       4.56685    0.749960    0.646800   7.9819   75.59 -0.2463 -0.0557  0.1906  1659.0459  0.124256 -471.252345 -471.242853 -471.241909 -471.288456  32.265 -1557.856981 -1566.120019 -1575.009939 -1450.138158
97318    gdb_97319               CC(=O)C(=O)NC=NC       4.65827    0.786340    0.678370   1.8998   77.88 -0.2381 -0.0752  0.1628  1638.9134  0.133056 -455.191416 -455.181318 -455.180374 -455.227518  34.233 -1668.227656 -1676.999605 -1686.482521 -1554.125812
97319    gdb_97320               CN=CNC(=O)C(=N)N       4.68093    0.803900    0.689070   2.7009   79.16 -0.2381 -0.0401  0.1980  1603.9239  0.135311 -451.366827 -451.356961 -451.356017 -451.402246  34.544 -1617.424528 -1626.341431 -1635.824347 -1502.533905
97320    gdb_97321               CN=CNC(=O)C(=O)N       4.75176    0.798690    0.686660   1.0151   73.97 -0.2393 -0.0515  0.1878  1587.0699  0.123566 -471.268875 -471.259348 -471.258404 -471.303895  33.276 -1568.229705 -1576.470780 -1585.360700 -1459.826270
97321    gdb_97322               CC(=O)C(=O)OC=NC       4.78537    0.753440    0.656200   2.4470   72.94 -0.2597 -0.0856  0.1741  1678.5696  0.119859 -475.060832 -475.050706 -475.049762 -475.097606  33.569 -1598.555960 -1606.421785 -1615.311705 -1491.613366
97322    gdb_97323               CN=COC(=O)C(=N)N       4.80749    0.768170    0.665770   2.9157   74.34 -0.2537 -0.0549  0.1987  1643.2829  0.122289 -471.232746 -471.223023 -471.222078 -471.268340  33.762 -1545.558432 -1553.676516 -1562.565808 -1437.515187
97323    gdb_97324               CN=COC(=O)C(=O)N       4.59870    0.776970    0.667410   3.8515   68.78 -0.2658 -0.0646  0.2012  1608.9286  0.109979 -491.133692 -491.124002 -491.123058 -491.169395  33.025 -1495.672094 -1502.922333 -1511.219257 -1394.434812
97324    gdb_97325        NC=[NH+]CC(=O)C([O-])=O       5.04944    0.727540    0.638460  18.2804   70.14 -0.1725 -0.0824  0.0901  1627.8169  0.110168 -491.080226 -491.070736 -491.069792 -491.116559  32.508 -1462.121698 -1469.497439 -1477.794363 -1361.279747
97325    gdb_97326                CC(C)C(=O)NC=NC       4.30646    0.663770    0.645740   1.8219   87.97 -0.2472 -0.0126  0.2345  1868.9130  0.180550 -420.456534 -420.445694 -420.444750 -420.493577  37.997 -1970.582200 -1982.443376 -1994.298276 -1830.584943
97326    gdb_97327                CN=CNC(=O)C(C)O       4.37623    0.698590    0.628710   2.2761   80.56 -0.2573 -0.0243  0.2330  1792.6037  0.157214 -456.383962 -456.373645 -456.372701 -456.420008  36.338 -1788.709384 -1799.121014 -1809.789922 -1661.201438
97327    gdb_97328                CN=CNC(=O)N(C)C       4.29630    0.741850    0.640550   3.1297   85.64 -0.2338  0.0121  0.2458  1777.4960  0.169208 -436.506055 -436.495038 -436.494094 -436.543222  37.225 -1853.052902 -1863.913828 -1875.175732 -1719.510829
97328    gdb_97329                CC(C)C(=O)OC=NC       4.26585    0.729180    0.658020   0.5606   81.81 -0.2600 -0.0174  0.2426  1777.0325  0.167441 -440.328435 -440.317655 -440.316711 -440.365405  37.100 -1902.469864 -1913.480136 -1924.742040 -1769.164362
97329    gdb_97330                CN=COC(=O)C(C)N       4.36496    0.724470    0.663400   1.4135   78.36 -0.2434 -0.0210  0.2224  1743.7879  0.156663 -456.370485 -456.359851 -456.358907 -456.407085  36.616 -1780.252446 -1790.465155 -1801.134063 -1653.092139
97330    gdb_97331                CN=COC(=O)C(C)O       4.39567    0.733170    0.654190   1.8029   74.79 -0.2727 -0.0300  0.2427  1718.3436  0.144011 -476.253593 -476.243226 -476.242282 -476.289925  35.652 -1719.172602 -1728.664303 -1738.740215 -1598.581688
97331    gdb_97332                CN=COC(=O)N(C)C       4.35746    0.773740    0.665270   1.8749   80.37 -0.2491  0.0098  0.2588  1710.6245  0.156712 -456.382784 -456.372041 -456.371097 -456.419522  35.990 -1787.970179 -1798.114489 -1808.783397 -1660.896469
97332    gdb_97333                CN=CNC(=O)C1CC1       6.38442    0.652150    0.622760   1.9914   86.54 -0.2454 -0.0128  0.2327  1833.7906  0.158920 -419.236774 -419.227263 -419.226319 -419.271854  33.991 -1833.023442 -1843.941472 -1854.610380 -1705.165346
97333    gdb_97334                CN=CNC(=O)C1CN1       6.54521    0.655240    0.624310   1.7102   83.03 -0.2543 -0.0242  0.2301  1797.7794  0.147849 -435.276378 -435.267056 -435.266112 -435.311262  32.899 -1709.271138 -1719.418586 -1729.494498 -1587.667423
97334    gdb_97335                CN=CNC(=O)C1CO1       3.70938    0.804810    0.694930   1.5385   77.30 -0.2516 -0.0242  0.2274  1615.4407  0.134892 -455.154021 -455.144848 -455.143904 -455.188719  32.183 -1644.761957 -1654.114352 -1663.597268 -1529.779091
97335    gdb_97336                CN=CNC(=O)N1CC1       5.33468    0.722070    0.658280   2.2736   82.17 -0.2432 -0.0044  0.2388  1712.7682  0.147173 -435.278494 -435.269067 -435.268123 -435.313686  33.036 -1710.598947 -1720.680506 -1730.756418 -1589.188505
97336    gdb_97337                CN=COC(=O)C1CC1       6.43421    0.678040    0.646790   0.9924   80.52 -0.2598 -0.0184  0.2414  1764.8732  0.145919 -439.108080 -439.098649 -439.097705 -439.143346  33.011 -1764.537738 -1774.617415 -1784.693327 -1643.533922
97337    gdb_97338                CN=COC(=O)C1CN1       6.59980    0.681230    0.648350   1.3857   77.08 -0.2668 -0.0305  0.2363  1729.7658  0.134789 -455.146145 -455.136890 -455.135946 -455.181232  31.964 -1639.819696 -1649.120635 -1658.603551 -1525.080931
97338    gdb_97339                CN=COC(=O)C1CO1       3.75660    0.839400    0.722160   1.3600   71.76 -0.2667 -0.0353  0.2314  1552.8701  0.121602 -475.019591 -475.010357 -475.009413 -475.054896  31.404 -1572.676861 -1581.102424 -1589.992344 -1464.812456
97339    gdb_97340                CN=COC(=O)N1CC1       5.09852    0.769270    0.688180   1.7103   76.53 -0.2597 -0.0054  0.2542  1633.0141  0.134274 -455.148013 -455.138689 -455.137745 -455.183203  32.017 -1640.991883 -1650.249524 -1659.732440 -1526.317751
97340    gdb_97341                 CN=CNC(=O)CC#C       2.75933    0.862250    0.662300   1.6807   82.40 -0.2508 -0.0176  0.2332  1653.4951  0.133467 -418.011930 -418.002009 -418.001065 -418.047889  34.667 -1692.274429 -1701.158074 -1710.640990 -1578.338875
97341    gdb_97342                 CN=CNC(=O)CC#N       2.82862    0.855480    0.662190   1.6913   77.69 -0.2643 -0.0321  0.2323  1628.8246  0.122993 -434.116709 -434.107096 -434.106151 -434.152597  32.740 -1609.420023 -1617.607760 -1626.497053 -1501.817290
97342    gdb_97343                 CN=COC(=O)CC#C       3.14532    0.821490    0.687570   0.1378   76.29 -0.2632 -0.0267  0.2365  1625.1240  0.120313 -437.877560 -437.867597 -437.866653 -437.914313  33.834 -1620.226983 -1628.195720 -1637.085640 -1513.527235
97343    gdb_97344                 CN=COC(=O)CC#N       8.47884    0.616110    0.578460   4.0125   72.29 -0.2799 -0.0396  0.2404  1825.4704  0.109749 -453.983831 -453.974202 -453.973258 -454.019902  31.953 -1538.308821 -1545.597965 -1553.894889 -1437.558486
97344    gdb_97345                 CN=CNC(=O)CC=O       5.16410    0.600770    0.567770   2.2692   79.00 -0.2545 -0.0383  0.2163  1923.5408  0.133371 -455.187858 -455.177920 -455.176976 -455.224384  33.636 -1665.994979 -1674.867329 -1684.350245 -1552.159199
97345    gdb_97346                 CN=CNC(=O)NC=N       7.51646    0.622240    0.576710   4.2358   81.85 -0.2446 -0.0156  0.2290  1878.7793  0.135151 -451.361615 -451.351561 -451.350617 -451.398061  34.122 -1614.153951 -1622.952882 -1632.435798 -1499.907780
97346    gdb_97347                 CN=CNC(=O)NC=O       7.61443    0.619820    0.575200   4.6350   76.77 -0.2563 -0.0308  0.2254  1851.9408  0.122815 -471.261950 -471.252148 -471.251203 -471.298091  32.983 -1563.884205 -1571.952716 -1580.842008 -1456.184208
97347    gdb_97348                 CN=CNC(=O)OC=N       7.69945    0.654970    0.605880   2.2377   76.21 -0.2552 -0.0221  0.2332  1784.2203  0.122737 -471.239075 -471.229410 -471.228466 -471.274738  32.533 -1549.529937 -1557.684416 -1566.574336 -1441.529990
97348    gdb_97349                 CN=COC(=O)CC=O       5.92525    0.604850    0.572820   2.4314   73.09 -0.2644 -0.0413  0.2232  1888.0147  0.120175 -475.057781 -475.047869 -475.046925 -475.094629  32.755 -1596.641430 -1604.641542 -1613.531462 -1489.745272
97349    gdb_97350                 CN=COC(=O)NC=N       7.58302    0.648540    0.599660   2.6441   75.69 -0.2600 -0.0220  0.2381  1803.3251  0.122840 -471.237936 -471.228278 -471.227334 -471.273594  32.564 -1548.815204 -1556.974076 -1565.863996 -1440.812120
97350    gdb_97351                 CN=COC(=O)NC=O       7.68971    0.645860    0.598020   3.0655   70.69 -0.2686 -0.0382  0.2303  1777.2762  0.110392 -491.137135 -491.127668 -491.126724 -491.172648  31.516 -1497.832608 -1505.222781 -1513.519705 -1396.476099
97351    gdb_97352         NC=[NH+]CC(=O)[CH-]C=O       6.36321    0.579460    0.554020   9.5406   82.41 -0.2160 -0.0215  0.1945  1919.8702  0.134330 -455.166315 -455.156512 -455.155568 -455.202044  34.267 -1652.476553 -1661.433616 -1670.916532 -1538.140648
97352    gdb_97353                 CN=CNC(=NC)C#N       3.39312    0.782190    0.640690   2.3235   88.36 -0.2426 -0.0601  0.1826  1714.6943  0.134244 -414.202621 -414.192432 -414.191488 -414.238468  34.630 -1651.059638 -1659.774483 -1669.257399 -1536.693612
97353    gdb_97354                 CN=CNC(C#C)C#N       2.67592    0.959370    0.775760   3.9915   80.75 -0.2456  0.0006  0.2462  1476.8627  0.121858 -396.892764 -396.882838 -396.881894 -396.928655  34.471 -1605.568373 -1613.560327 -1622.450247 -1498.223546
97354    gdb_97355                 CN=CNC(C#N)C#N       2.51723    0.965660    0.776860   4.7505   75.92 -0.2636 -0.0221  0.2415  1459.0364  0.111366 -412.994866 -412.985267 -412.984323 -413.030775  32.535 -1521.034125 -1528.342095 -1536.639019 -1420.077967
97355    gdb_97356                 CN=COC(C#C)C#C       2.82594    0.883850    0.697020   2.7692   82.43 -0.2571 -0.0050  0.2521  1589.8686  0.119171 -400.653973 -400.643810 -400.642866 -400.690161  35.322 -1616.599981 -1624.443843 -1633.333763 -1509.801714
97356    gdb_97357                 CN=COC(C#C)C#N       2.88304    0.877950    0.696590   3.4577   77.62 -0.2713 -0.0257  0.2456  1570.3725  0.108669 -416.756744 -416.746886 -416.745941 -416.792918  33.388 -1532.485537 -1539.631610 -1547.927906 -1432.055859
97357    gdb_97358          NC=[NH+]C[C-](C#N)C#N       2.80673    1.044100    0.880310  11.3439   87.31 -0.1740 -0.0606  0.1134  1303.3321  0.112905 -412.976907 -412.967518 -412.966573 -413.011804  33.005 -1509.764691 -1517.204438 -1525.500734 -1408.173494
97358    gdb_97359                CC(C)(C#C)OC=NC       3.38520    0.823200    0.778470   3.1836   86.80 -0.2467  0.0259  0.2727  1581.6444  0.165791 -403.109168 -403.098275 -403.097331 -403.145153  39.192 -1901.553700 -1912.493692 -1923.755596 -1767.886126
97359    gdb_97360                CC(C)(C#N)OC=NC       3.41034    0.822400    0.779550   5.4003   81.35 -0.2637  0.0102  0.2738  1555.5821  0.155346 -419.214593 -419.203990 -419.203046 -419.250557  37.252 -1819.104665 -1829.337455 -1840.006363 -1691.801287
97360    gdb_97361                CC(C)(C=O)OC=NC       3.95049    0.760410    0.744930   2.8393   80.59 -0.2548 -0.0374  0.2175  1620.8711  0.165557 -440.292855 -440.281793 -440.280849 -440.330482  38.158 -1880.143093 -1890.976409 -1902.238313 -1747.249865
97361    gdb_97362                  CN=COC(C)C#CC       2.01131    0.858860    0.624900   3.3012   89.30 -0.2455  0.0262  0.2716  1839.6103  0.166770 -403.122927 -403.111538 -403.110594 -403.162234  38.119 -1910.187597 -1920.816344 -1932.078248 -1778.604607
97362    gdb_97363         CC(C[NH+]=CN)C([O-])=O       2.74678    1.042460    0.805720   8.1757   76.87 -0.2273  0.0121  0.2394  1418.9250  0.157930 -456.361515 -456.351721 -456.350777 -456.396483  35.557 -1774.623690 -1785.363506 -1796.032414 -1646.439289
97363    gdb_97364         C[NH+]=CNC(C)C([O-])=O       3.55795    0.737450    0.663870   7.3440   79.37 -0.2317  0.0080  0.2397  1720.4034  0.157705 -456.388803 -456.378415 -456.377471 -456.425510  35.823 -1791.747155 -1802.114232 -1812.783140 -1664.653993
97364    gdb_97365                CN=COC(C)C(C)=O       3.54194    0.770580    0.663460   2.1656   81.20 -0.2484 -0.0230  0.2254  1717.6158  0.166147 -440.303633 -440.292628 -440.291683 -440.341372  37.678 -1886.906385 -1897.775469 -1909.036745 -1754.083438
97365    gdb_97366                CN=COC(C)C(N)=O       3.52626    0.836920    0.750640   3.9575   76.21 -0.2438  0.0192  0.2629  1560.8302  0.156902 -456.383678 -456.373168 -456.372224 -456.420023  36.891 -1788.531172 -1798.821692 -1809.490600 -1661.210851
97366    gdb_97367         NC=[NH+]CC(N)C([O-])=O       2.33085    1.065060    0.934910   3.5702   71.77 -0.2359  0.0194  0.2553  1334.9596  0.148373 -472.441662 -472.432118 -472.431174 -472.476834  34.639 -1676.312482 -1686.319996 -1696.395908 -1554.633467
97367    gdb_97368         NC=[NH+]CC(O)C([O-])=O       2.50007    1.500220    1.092230   1.7409   64.93 -0.2525  0.0061  0.2586  1106.5378  0.137492 -492.305997 -492.297435 -492.296491 -492.339773  32.029 -1603.452412 -1613.187587 -1622.670503 -1487.634959
97368    gdb_97369                 CN=COC(C)C(C)C       3.32081    0.746170    0.645340   2.8097   91.49 -0.2430  0.0301  0.2731  1852.3009  0.213881 -405.559626 -405.548104 -405.547160 -405.596880  41.124 -2183.534910 -2197.634409 -2211.268297 -2023.921720
97369    gdb_97370                 CN=COC(C)C(C)O       3.39109    0.741300    0.642780   2.8928   84.08 -0.2458  0.0269  0.2726  1800.5595  0.190135 -441.485605 -441.474256 -441.473312 -441.522784  40.067 -2000.752833 -2013.183159 -2025.631055 -1854.207519
97370    gdb_97371                 CN=COC(C)C1CC1       3.04828    0.838850    0.718840   2.7601   87.85 -0.2455  0.0283  0.2737  1676.4331  0.191968 -404.335571 -404.325181 -404.324237 -404.371873  37.266 -2043.281001 -2056.313735 -2068.761631 -1896.441385
97371    gdb_97372                 CN=COC(C)C1CN1       3.10641    0.842280    0.721540   2.9474   84.08 -0.2444  0.0202  0.2646  1645.3534  0.180940 -420.376261 -420.366034 -420.365090 -420.412342  36.242 -1920.210170 -1932.456009 -1944.310909 -1779.609249
97372    gdb_97373                 CN=COC(C)C1CO1       2.53534    1.051080    0.822170   2.7695   79.96 -0.2428  0.0328  0.2755  1469.2103  0.168047 -440.258133 -440.248057 -440.247113 -440.293804  35.552 -1858.354726 -1869.806765 -1881.068669 -1724.234090
97373    gdb_97374                  CN=COC(C)CC#C       1.95958    1.106430    0.743390   2.8284   85.39 -0.2410  0.0316  0.2726  1565.9716  0.166795 -403.115394 -403.104626 -403.103682 -403.151960  38.023 -1905.460571 -1916.479002 -1927.740906 -1772.157580
97374    gdb_97375                  CN=COC(C)CC#N       1.98411    1.102770    0.745090   4.0808   80.73 -0.2537  0.0160  0.2697  1542.3364  0.156501 -419.222736 -419.212311 -419.211367 -419.259250  35.969 -1824.214471 -1834.558957 -1845.227865 -1697.256223
97375    gdb_97376                  CN=COC(C)CC=O       2.64252    0.755010    0.617690   3.1919   81.69 -0.2483 -0.0268  0.2214  1819.2012  0.166598 -440.292554 -440.281691 -440.280746 -440.330245  36.888 -1879.954213 -1890.912403 -1902.173679 -1747.101145
97376    gdb_97377                 CN=CNC(=NC)C=O       3.30313    0.963650    0.775150   3.4150   85.93 -0.2341 -0.0533  0.1808  1486.5180  0.145109 -435.269495 -435.259319 -435.258375 -435.305397  35.060 -1704.951993 -1714.563548 -1724.639461 -1583.987083
97377    gdb_97378                 CN=CNC(C=O)C#N       2.85175    0.874460    0.746260   5.3078   76.46 -0.2528 -0.0482  0.2046  1526.1547  0.121753 -434.074766 -434.064855 -434.063911 -434.111117  33.348 -1583.100413 -1591.101153 -1599.991073 -1475.788216
97378    gdb_97379                 CN=COC(C=O)C#C       2.73525    0.852960    0.678860   1.5192   78.34 -0.2551 -0.0531  0.2021  1622.5012  0.119012 -437.836000 -437.825739 -437.824795 -437.873262  34.376 -1594.147709 -1601.929448 -1610.819368 -1487.767363
97379    gdb_97380                 CN=COC(C=O)C#N       3.36087    0.804900    0.670260   4.3840   71.76 -0.2795 -0.0650  0.2144  1611.1093  0.108379 -453.938518 -453.928586 -453.927642 -453.975244  32.456 -1509.874505 -1516.973515 -1525.270439 -1409.535189
97380    gdb_97381                 CN=COC1(C)CC1C       2.70183    0.984120    0.829560   2.9073   87.38 -0.2432  0.0278  0.2710  1514.0498  0.191027 -404.338233 -404.327714 -404.326770 -404.373709  38.385 -2044.951430 -2057.903215 -2070.351111 -1897.593491
97381    gdb_97382                 CN=COC1(C)CC1O       2.78972    1.006080    0.848970   2.1589   80.16 -0.2382  0.0232  0.2614  1448.2361  0.167262 -440.258906 -440.248611 -440.247667 -440.294313  37.266 -1858.839790 -1870.154405 -1881.416309 -1724.553492
97382    gdb_97383                 CC1(CCC1)OC=NC       3.81559    0.815630    0.789010   3.0246   87.39 -0.2407  0.0299  0.2706  1596.2961  0.192018 -404.341405 -404.331383 -404.330439 -404.376594  36.869 -2046.941888 -2060.205546 -2072.653442 -1899.403855
97383    gdb_97384                 CC1(COC1)OC=NC       3.81451    0.823060    0.787300   2.4284   79.94 -0.2512  0.0188  0.2700  1547.7640  0.168215 -440.256848 -440.246995 -440.246051 -440.292231  35.045 -1857.548377 -1869.140351 -1880.402255 -1723.247018
97384    gdb_97385                CN=COC1(CC1)C#C       2.79158    0.984760    0.808610   2.7444   83.44 -0.2484  0.0200  0.2684  1468.8158  0.143876 -401.889093 -401.879318 -401.878373 -401.924442  35.229 -1763.797277 -1773.661719 -1783.737003 -1643.101569
97385    gdb_97386                CN=COC1(CC1)C#N       2.86576    0.974720    0.808220   3.5328   78.28 -0.2667  0.0014  0.2681  1449.0344  0.133530 -417.993781 -417.984341 -417.983397 -418.028995  33.187 -1680.885768 -1690.071245 -1699.554161 -1566.482720
97386    gdb_97387                CN=COC1(CC1)C=O       2.83287    1.024990    0.838620   3.9693   78.68 -0.2469 -0.0329  0.2140  1420.5742  0.144322 -439.071698 -439.062166 -439.061222 -439.106626  33.872 -1741.707705 -1751.724004 -1761.799916 -1620.491792
97387    gdb_97388               CN=COC12CC(C1)C2       4.89932    0.817200    0.794540   2.9076   84.91 -0.2467  0.0250  0.2716  1533.4438  0.170516 -403.095576 -403.086892 -403.085948 -403.130013  32.381 -1893.024598 -1905.350757 -1916.612661 -1758.385640
97388    gdb_97389               CN=COC12CN(C1)C2       5.09955    0.806470    0.783750   1.7623   81.21 -0.2522  0.0188  0.2710  1525.3190  0.158881 -419.120698 -419.112086 -419.111142 -419.155309  31.564 -1760.184708 -1771.666867 -1782.335776 -1632.032310
97389    gdb_97390                 CN=COC12CC1CC2       5.12440    0.786870    0.753900   2.6286   84.61 -0.2456  0.0266  0.2723  1592.0368  0.169749 -403.111387 -403.102314 -403.101369 -403.145947  33.453 -1902.946143 -1915.028201 -1926.289478 -1768.384368
97390    gdb_97391                 CN=COC12CC1OC2       5.45893    0.776030    0.743050   2.3741   76.95 -0.2417  0.0174  0.2591  1557.3313  0.145470 -439.021535 -439.012668 -439.011724 -439.056056  32.002 -1710.229971 -1720.663563 -1730.739475 -1588.758662
97391    gdb_97392                  CN=CNC1=NCCO1       6.18067    0.727010    0.658500   1.7625   82.19 -0.2224  0.0089  0.2314  1700.9641  0.148554 -435.292487 -435.283331 -435.282387 -435.327703  31.706 -1719.379680 -1729.631295 -1739.707207 -1597.984299
97392    gdb_97393                 CN=COC1C(C)C1C       3.20783    0.832310    0.768920   2.6493   87.71 -0.2401  0.0258  0.2659  1628.4464  0.191379 -404.332969 -404.322176 -404.321232 -404.369547  38.002 -2041.648222 -2054.428070 -2066.875967 -1894.981799
97393    gdb_97394                 CN=COC1C(C)C1O       3.26145    0.859240    0.795070   3.0633   79.99 -0.2425  0.0167  0.2591  1540.0104  0.168027 -440.255408 -440.245082 -440.244138 -440.291339  36.526 -1856.644764 -1867.939926 -1879.201830 -1722.687280
97394    gdb_97395                 CN=COC1C(O)C1O       3.36237    0.919610    0.866680   2.0850   72.48 -0.2425  0.0226  0.2651  1413.6805  0.145119 -476.178864 -476.169319 -476.168375 -476.213778  34.415 -1672.279482 -1682.286996 -1692.362908 -1550.798760
97395    gdb_97396                 CN=COC1C2CC1C2       5.74609    0.751140    0.738140   2.7216   85.47 -0.2448  0.0273  0.2721  1625.2712  0.170804 -403.090738 -403.082115 -403.081170 -403.125212  31.938 -1889.988710 -1902.353147 -1913.614423 -1755.372969
97396    gdb_97397                 CN=COC1C2CC1O2       6.13401    0.730420    0.713670   1.2230   78.00 -0.2488  0.0200  0.2688  1618.2649  0.145976 -439.000349 -438.991795 -438.990851 -439.034870  31.010 -1696.935566 -1707.565568 -1717.641480 -1575.464256
97397    gdb_97398                 CN=COC1C2CCC12       4.23915    0.848720    0.821640   2.9038   83.64 -0.2433  0.0259  0.2692  1505.6325  0.170306 -403.109056 -403.100053 -403.099108 -403.143941  32.842 -1901.483419 -1913.609403 -1924.870680 -1767.125585
97398    gdb_97399                 CN=COC1C2COC12       4.09677    0.930960    0.874650   3.0144   76.19 -0.2417  0.0291  0.2708  1388.7117  0.146324 -439.020731 -439.012097 -439.011153 -439.054928  31.179 -1709.725454 -1720.305256 -1730.381168 -1588.050831
97399    gdb_97400                CN=COC1CC(=O)C1       7.31364    0.624580    0.597790   2.8469   78.58 -0.2483 -0.0306  0.2177  1830.4334  0.144458 -439.084177 -439.074741 -439.073797 -439.120015  33.201 -1749.538390 -1759.614930 -1769.690842 -1628.893510
97400    gdb_97401                 CN=COC1CC(C)C1       6.50188    0.597000    0.582240   2.9271   89.22 -0.2419  0.0301  0.2720  2008.8753  0.192356 -404.340673 -404.330526 -404.329582 -404.377140  36.437 -2046.482552 -2059.667771 -2072.115667 -1899.746474
97401    gdb_97402                 CN=COC1CC(O)C1       3.79582    0.800260    0.754770   3.5250   80.62 -0.2529  0.0168  0.2697  1597.0029  0.169091 -440.262510 -440.252921 -440.251976 -440.297883  34.841 -1861.101333 -1872.858969 -1884.120245 -1726.793699
97402    gdb_97403                 CN=COC1CN(C1)C       6.28206    0.639250    0.618990   3.3615   86.26 -0.2174  0.0246  0.2420  1889.4542  0.180417 -420.369941 -420.359865 -420.358920 -420.406372  35.368 -1916.244314 -1928.584906 -1940.439178 -1775.863020
97403    gdb_97404                 CN=COC1CC1(C)C       4.61777    0.701290    0.669820   2.7170   88.74 -0.2442  0.0261  0.2703  1801.2891  0.190847 -404.336691 -404.325993 -404.325049 -404.372921  38.421 -2043.983811 -2056.823272 -2069.271168 -1897.099014
97404    gdb_97405                 CN=COC1CC1(C)O       3.46627    0.794470    0.752220   2.5660   80.74 -0.2415  0.0242  0.2657  1613.0795  0.166972 -440.260624 -440.250201 -440.249257 -440.296649  37.359 -1859.917851 -1871.152144 -1882.414048 -1726.019353
97405    gdb_97406                  CN=COC1CC1C#C       2.68778    1.024220    0.800210   2.6811   82.80 -0.2410  0.0213  0.2623  1455.3832  0.144481 -401.888931 -401.879265 -401.878321 -401.924174  34.697 -1763.695621 -1773.628461 -1783.704373 -1642.933396
97406    gdb_97407                  CN=COC1CC1C#N       2.76635    1.000790    0.791960   4.7731   78.03 -0.2615  0.0065  0.2680  1448.7174  0.134159 -417.995242 -417.985912 -417.984968 -418.030467  32.611 -1681.802559 -1691.057061 -1700.539977 -1567.406413
97407    gdb_97408                  CN=COC1CC1C=O       2.63240    0.908310    0.721770   3.1126   78.74 -0.2502 -0.0277  0.2225  1572.4855  0.144546 -439.069180 -439.059525 -439.058580 -439.105142  33.555 -1740.127638 -1750.066753 -1760.142037 -1619.560568
97408    gdb_97409                 CN=COC1CC2CC12       5.55232    0.740970    0.711430   2.9587   84.71 -0.2425  0.0283  0.2708  1658.6249  0.170097 -403.112390 -403.103347 -403.102403 -403.147481  32.977 -1903.575534 -1915.676418 -1926.938322 -1769.346967
97409    gdb_97410                 CN=COC1CC2NC12       5.85998    0.729950    0.700520   4.1973   81.68 -0.2354  0.0291  0.2644  1656.3072  0.158501 -419.146497 -419.137582 -419.136638 -419.181528  32.262 -1776.373813 -1787.665837 -1798.334745 -1648.484968
97410    gdb_97411                 CN=COC1CC2OC12       5.96186    0.730860    0.702040   4.3174   77.63 -0.2467  0.0236  0.2702  1631.7067  0.145627 -439.029533 -439.020695 -439.019751 -439.064561  31.530 -1715.248788 -1725.700578 -1735.776490 -1594.095626
97411    gdb_97412                 CN=COC1CN2CC12       4.95419    0.886090    0.819060   1.8711   79.00 -0.2381  0.0247  0.2629  1444.8366  0.159154 -419.154479 -419.145842 -419.144898 -419.188430  31.737 -1781.382589 -1792.849061 -1803.517969 -1652.816035
97412    gdb_97413                  CN=COC1CC=CC1       4.89652    0.762810    0.719960   2.8671   85.70 -0.2430  0.0219  0.2649  1639.8457  0.170333 -403.155927 -403.146742 -403.145798 -403.191180  33.131 -1930.895394 -1942.907171 -1954.169075 -1796.768483
97413    gdb_97414                  CN=COC1CN=CO1       5.53547    0.783050    0.735740   2.9492   73.92 -0.2611  0.0096  0.2707  1548.5883  0.135631 -455.153268 -455.144595 -455.143651 -455.187911  30.262 -1644.289443 -1653.955592 -1663.438508 -1529.272063
97414    gdb_97415                  CN=COC1CCC1=O       3.95265    0.844470    0.724190   3.2955   78.42 -0.2374 -0.0391  0.1983  1571.6200  0.144985 -439.080777 -439.071327 -439.070383 -439.116348  33.007 -1747.404860 -1757.472614 -1767.548526 -1626.592434
97415    gdb_97416                  CN=COC1CNC1=O       3.80571    0.878800    0.743090   3.2639   74.68 -0.2425  0.0097  0.2521  1510.6803  0.134628 -455.149618 -455.140288 -455.139344 -455.185095  32.104 -1641.999035 -1651.252910 -1660.735826 -1527.504998
97416    gdb_97417                  CN=COC1COC1=N       3.92061    0.859430    0.733760   2.1993   74.71 -0.2539 -0.0001  0.2538  1525.7454  0.134493 -455.125069 -455.115898 -455.114954 -455.160552  31.658 -1626.594317 -1635.947966 -1645.430882 -1512.104045
97417    gdb_97418                  CN=COC1COC1=O       4.00944    0.843010    0.724970   3.1745   70.16 -0.2588 -0.0167  0.2421  1525.6432  0.122457 -475.027534 -475.018523 -475.017579 -475.063087  30.638 -1577.661165 -1586.226663 -1595.116583 -1469.952383
97418    gdb_97419                   CN=COC1CCC1C       3.90622    0.774080    0.703430   2.7250   88.01 -0.2423  0.0292  0.2715  1706.9232  0.192580 -404.338843 -404.328736 -404.327792 -404.375057  36.333 -2045.334210 -2058.544530 -2070.992426 -1898.439373
97419    gdb_97420                   CN=COC1CCC1O       3.58997    0.894380    0.781230   2.1431   80.31 -0.2433  0.0229  0.2662  1523.6855  0.169315 -440.265319 -440.255671 -440.254726 -440.300759  34.845 -1862.864005 -1874.584619 -1885.845895 -1728.598415
97420    gdb_97421                   CN=COC1COC1C       3.99498    0.787570    0.705280   2.7652   80.48 -0.2528  0.0197  0.2725  1646.0168  0.168596 -440.259788 -440.249861 -440.248917 -440.296124  34.666 -1859.393253 -1870.938791 -1882.200695 -1725.689911
97421    gdb_97422                  CN=COC1CCC=C1       5.17891    0.736740    0.694120   2.9063   87.25 -0.2394  0.0071  0.2466  1691.6995  0.170475 -403.155791 -403.146497 -403.145553 -403.191460  33.180 -1930.810052 -1942.753431 -1954.015335 -1796.944185
97422    gdb_97423                  CN=COC1OCC=C1       5.39185    0.776030    0.724770   2.7800   79.46 -0.2477 -0.0019  0.2458  1592.0249  0.146569 -439.082967 -439.074063 -439.073119 -439.117793  31.505 -1748.779104 -1759.189479 -1769.265391 -1627.499185
97423    gdb_97424                   CN=COC1CCCC1       4.22809    0.760330    0.727710   2.7983   87.37 -0.2419  0.0281  0.2700  1684.8052  0.194363 -404.364035 -404.354358 -404.353414 -404.400222  34.690 -2061.142417 -2074.622565 -2087.070461 -1914.230637
97424    gdb_97425                   CN=COC1CCCO1       4.72429    0.781880    0.734940   2.4051   79.99 -0.2485  0.0284  0.2769  1620.4138  0.170902 -440.294776 -440.285439 -440.284495 -440.330431  32.913 -1881.348538 -1893.264306 -1904.526211 -1747.217862
97425    gdb_97426                   CN=COC1CCOC1       4.67453    0.746300    0.710800   2.7367   80.46 -0.2488  0.0210  0.2699  1658.5141  0.170318 -440.281058 -440.271594 -440.270649 -440.317343  33.056 -1872.740370 -1884.576444 -1895.837721 -1739.005024
97426    gdb_97427                   CN=COCC#CC#C      11.89615    0.446880    0.433540   2.8091   94.43 -0.2517 -0.0326  0.2191  2414.1662  0.120299 -400.677651 -400.667404 -400.666460 -400.716178  34.513 -1631.458139 -1639.249291 -1648.139211 -1526.127616
97427    gdb_97428                   CN=COCC#CC#N       3.16655    0.629750    0.540110   4.0723   83.69 -0.2694 -0.0621  0.2072  1940.3579  0.110454 -416.777401 -416.767779 -416.766835 -416.813721  32.175 -1545.447990 -1552.742155 -1561.039079 -1445.109929
97428    gdb_97429                   CN=COCC#CC=O       3.55352    0.574930    0.509150   2.2006   81.08 -0.2646 -0.0734  0.1912  2069.6918  0.120487 -437.844876 -437.834648 -437.833704 -437.882557  33.233 -1599.717479 -1607.519926 -1616.409846 -1493.600059
97429    gdb_97430                 CN=COCC(=O)C#C       5.39268    0.693040    0.649260   4.4968   78.24 -0.2498 -0.0733  0.1765  1697.4959  0.119981 -437.846935 -437.836983 -437.836038 -437.883006  33.887 -1601.009520 -1608.985159 -1617.874452 -1493.881811
97430    gdb_97431                 CN=COCC(=O)C#N       5.35058    0.684460    0.644630   2.5530   72.61 -0.2673 -0.1027  0.1646  1681.6833  0.109216 -453.944542 -453.934865 -453.933921 -453.980486  32.190 -1513.654619 -1520.913644 -1529.210568 -1412.824591
97431    gdb_97432                 CN=COCC(=O)C=O       4.88962    0.695100    0.644820   2.4629   71.33 -0.2503 -0.1124  0.1378  1698.5053  0.119859 -475.021302 -475.011390 -475.010446 -475.057686  32.966 -1573.750529 -1581.750641 -1590.640561 -1466.563207
97432    gdb_97433                 CC(C)(C)COC=NC       4.02192    0.645080    0.638990   2.6422   91.60 -0.2458  0.0266  0.2724  1940.1511  0.213349 -405.557858 -405.546184 -405.545239 -405.595771  41.530 -2182.425474 -2196.429592 -2210.062853 -2023.225813
97433    gdb_97434                 CC(C)(COC=NC)O       4.13290    0.644310    0.638930   1.6780   84.23 -0.2481  0.0251  0.2731  1886.8935  0.189490 -441.485619 -441.474069 -441.473125 -441.523420  40.574 -2000.761618 -2013.065815 -2025.513711 -1854.606615
97434    gdb_97435                  CN=COCC(C)C#C       5.26551    0.590080    0.548240   2.2511   87.39 -0.2512  0.0222  0.2734  2024.4166  0.167070 -403.111674 -403.100724 -403.099780 -403.149343  37.868 -1903.126238 -1914.030462 -1925.292366 -1770.515388
97435    gdb_97436                  CN=COCC(C)C#N       5.35439    0.588110    0.546750   2.4728   82.06 -0.2632  0.0109  0.2742  1994.8265  0.156769 -419.218888 -419.208279 -419.207335 -419.256279  35.845 -1821.799817 -1832.028841 -1842.697749 -1695.391894
97436    gdb_97437                  CN=COCC(N)C#N       3.91022    0.815790    0.702000   5.2019   76.28 -0.2488  0.0023  0.2511  1571.5771  0.146793 -435.263475 -435.253441 -435.252497 -435.299527  34.904 -1701.174389 -1710.875051 -1720.950963 -1580.303605
97437    gdb_97438                  CN=COCC(O)C#C       5.14513    0.678430    0.628550   3.8875   79.98 -0.2443  0.0176  0.2619  1762.1543  0.143713 -439.032304 -439.021871 -439.020927 -439.068533  36.453 -1716.987616 -1726.438529 -1736.514441 -1596.588091
97438    gdb_97439                  CN=COCC(O)C#N       2.65189    0.902190    0.831800   3.2526   72.12 -0.2688  0.0060  0.2748  1462.9984  0.134027 -455.143139 -455.133205 -455.132260 -455.178964  34.218 -1637.933404 -1646.808264 -1656.290553 -1523.657740
97439    gdb_97440                  CN=COCC(C)C=O       4.26255    0.616610    0.556450   0.7215   81.60 -0.2511 -0.0313  0.2199  1988.2084  0.166937 -440.290797 -440.279890 -440.278946 -440.328598  36.677 -1878.851680 -1889.782259 -1901.044163 -1746.067638
97440    gdb_97441                  CN=COCC(O)C=O       3.39851    0.776280    0.730180   2.8629   72.64 -0.2586 -0.0386  0.2200  1599.7967  0.144679 -476.222007 -476.212038 -476.211094 -476.258044  34.524 -1699.352103 -1709.093553 -1719.169465 -1578.576073
97441    gdb_97442                 CC1(CC1)COC=NC       4.79509    0.646540    0.623550   2.7156   88.71 -0.2451  0.0282  0.2733  1903.1237  0.191598 -404.334688 -404.324102 -404.323157 -404.371986  37.586 -2042.726910 -2055.636653 -2068.083921 -1896.512293
97442    gdb_97443                 CN=COCC1(C)CN1       3.10746    0.931920    0.890710   1.9484   82.18 -0.2321  0.0193  0.2515  1460.5613  0.181160 -420.381171 -420.371052 -420.370108 -420.417288  36.368 -1923.291240 -1935.604849 -1947.459749 -1782.712908
97443    gdb_97444                 CN=COCC1(C)CO1       3.22113    0.846010    0.796850   3.1874   79.87 -0.2449  0.0284  0.2732  1555.1544  0.167810 -440.259811 -440.249627 -440.248683 -440.295959  35.895 -1859.407686 -1870.791954 -1882.053858 -1725.586372
97444    gdb_97445                 CN=COCC1(CC1)O       3.05767    1.055810    0.905310   2.2997   78.99 -0.2312  0.0137  0.2449  1368.6057  0.169518 -440.269614 -440.260168 -440.259223 -440.304098  35.141 -1865.559157 -1877.406527 -1888.667803 -1730.693667
97445    gdb_97446                   CN=COCC1CC1C       5.61951    0.563790    0.536800   3.0036   89.30 -0.2431  0.0293  0.2724  2134.7523  0.191967 -404.330759 -404.320110 -404.319165 -404.368155  37.267 -2040.261427 -2053.131637 -2065.578905 -1894.108306
97446    gdb_97447                   CN=COCC1CC1O       5.40853    0.582450    0.556170   2.9097   81.58 -0.2413  0.0307  0.2720  2017.5493  0.168431 -440.253867 -440.243524 -440.242580 -440.291457  35.947 -1855.677772 -1866.962267 -1878.224171 -1722.761326
97447    gdb_97448                   CN=COCC1CN1C       4.86985    0.641310    0.597780   3.4456   85.72 -0.2323  0.0234  0.2556  1917.8618  0.180156 -420.362075 -420.351656 -420.350712 -420.399212  36.225 -1911.308328 -1923.433684 -1935.288584 -1771.370056
97448    gdb_97449                   CN=COCC1NC1C       3.76397    0.712320    0.665170   3.4453   84.28 -0.2373  0.0340  0.2714  1785.0846  0.180920 -420.375403 -420.365038 -420.364093 -420.412154  36.357 -1919.671768 -1931.831010 -1943.685282 -1779.491277
97449    gdb_97450                   CN=COCC1OC1C       3.74521    0.729810    0.676580   3.7211   80.66 -0.2444  0.0289  0.2733  1742.4054  0.168010 -440.257350 -440.247083 -440.246139 -440.293947  35.672 -1857.863386 -1869.195571 -1880.457475 -1724.323823
97450    gdb_97451                   CN=COCC1CCC1       6.79983    0.563390    0.539230   2.7719   88.82 -0.2449  0.0278  0.2727  2112.8153  0.193087 -404.332982 -404.322860 -404.321916 -404.369943  35.572 -2041.656380 -2054.857287 -2067.305183 -1895.230292
97451    gdb_97452                   CN=COCC1CCO1       3.80265    0.789200    0.684740   4.1075   80.27 -0.2383  0.0338  0.2721  1676.7700  0.169385 -440.255299 -440.245494 -440.244550 -440.291723  33.842 -1856.576365 -1868.198459 -1879.460364 -1722.928243
97452    gdb_97453                   CN=COCC1COC1       6.41641    0.579770    0.561910   2.4875   80.90 -0.2514  0.0211  0.2724  1995.7747  0.169335 -440.250168 -440.240200 -440.239256 -440.287429  33.713 -1853.356617 -1864.876427 -1876.138331 -1720.233720
97453    gdb_97454                    CC#CCCOC=NC       9.64076    0.419790    0.406340   3.0770   90.69 -0.2477  0.0247  0.2723  2673.3080  0.167233 -403.121913 -403.110397 -403.109453 -403.162705  37.424 -1909.551303 -1920.100356 -1931.362260 -1778.900164
97454    gdb_97455           C[NH+]=CNCCC([O-])=O       2.89598    0.878800    0.700700   8.4809   79.06 -0.2244  0.0148  0.2392  1593.4050  0.157962 -456.355752 -456.345836 -456.344892 -456.391546  34.734 -1771.007356 -1781.670616 -1792.339524 -1643.341277
97455    gdb_97456                  CC(=O)CCOC=NC       7.39557    0.495310    0.469600   1.4524   81.84 -0.2481 -0.0205  0.2276  2322.4633  0.166534 -440.302308 -440.291083 -440.290139 -440.341448  37.014 -1886.074936 -1896.805967 -1908.067871 -1754.131128
97456    gdb_97457                  CN=COCCC(=O)N       7.64551    0.498780    0.472340   2.5532   78.06 -0.2458  0.0228  0.2685  2263.4169  0.156177 -456.373871 -456.362622 -456.361677 -456.413669  36.783 -1782.377191 -1792.203982 -1802.872263 -1657.223659
97457    gdb_97458           NC=[NH+]CCCC([O-])=O       5.22718    0.519990    0.494180  21.9326  132.47 -0.1330 -0.0911  0.0420  2138.3967  0.157507 -456.305265 -456.294850 -456.293906 -456.342873  36.190 -1739.326309 -1749.676442 -1760.345350 -1612.798531
97458    gdb_97459                   CC(C)CCOC=NC       5.95403    0.481770    0.457820   2.9534   92.37 -0.2445  0.0282  0.2728  2481.6316  0.214146 -405.554336 -405.542575 -405.541631 -405.593357  40.503 -2180.215387 -2194.164912 -2207.798800 -2021.711006
97459    gdb_97460                   CN=COCCC(C)O       6.31598    0.484170    0.461880   2.0845   85.06 -0.2441  0.0288  0.2729  2407.6505  0.190768 -441.481380 -441.469981 -441.469037 -441.519737  39.230 -1998.101608 -2010.500558 -2022.948454 -1852.295499
97460    gdb_97461                   CN=COCCC1CC1       8.35344    0.475270    0.465160   2.9450   88.87 -0.2448  0.0281  0.2728  2403.7329  0.192344 -404.330505 -404.319951 -404.319007 -404.368228  36.635 -2040.102040 -2053.031863 -2065.479759 -1894.154114
97461    gdb_97462                   CN=COCCC1CO1       8.23848    0.485130    0.473220   2.0526   81.80 -0.2480  0.0258  0.2738  2309.2772  0.168398 -440.252658 -440.242358 -440.241414 -440.290205  34.884 -1854.919114 -1866.230591 -1877.492495 -1721.975685
97462    gdb_97463                   CN=COCCN1CC1       2.66120    0.858290    0.709580   4.0046   84.45 -0.2342  0.0390  0.2732  1664.7687  0.180935 -420.363502 -420.353476 -420.352532 -420.399821  35.352 -1912.203783 -1924.575751 -1936.430651 -1771.752209
97463    gdb_97464                    CN=COCCCC#C      12.06698    0.428420    0.418020   2.8055   87.81 -0.2495  0.0236  0.2731  2552.4985  0.167292 -403.109770 -403.098779 -403.097835 -403.147840  37.299 -1901.931461 -1912.809957 -1924.071861 -1769.572242
97464    gdb_97465                    CN=COCCCC#N      12.36878    0.426030    0.416100   4.9974   82.70 -0.2587  0.0152  0.2739  2517.3876  0.157074 -419.217363 -419.206743 -419.205799 -419.255330  35.190 -1820.842865 -1831.064987 -1841.733895 -1694.796387
97465    gdb_97466                    CN=COCCCC=O      11.93481    0.403460    0.399020   2.9800   83.10 -0.2534 -0.0280  0.2254  2651.9673  0.167125 -440.287548 -440.276536 -440.275592 -440.326315  36.118 -1876.812903 -1887.677594 -1898.939498 -1744.635035
97466    gdb_97467                    CN=COCCNC=O       2.62272    0.894510    0.690730   4.8304   77.03 -0.2390  0.0067  0.2457  1603.9360  0.158372 -456.369368 -456.359378 -456.358434 -456.405817  34.367 -1779.551518 -1790.168343 -1800.837251 -1652.296458
97467    gdb_97468                    CN=COCCOC=N       2.56142    0.815880    0.652920   3.1097   78.81 -0.2546  0.0185  0.2731  1726.9086  0.156808 -456.328435 -456.318029 -456.317085 -456.366345  34.920 -1753.865692 -1764.221473 -1774.890381 -1627.527423
97468    gdb_97469                    CN=COCCOC=O       3.00059    0.713980    0.603480   4.4603   72.90 -0.2672  0.0062  0.2734  1794.9609  0.145322 -476.236570 -476.226499 -476.225555 -476.273698  33.689 -1708.490516 -1718.167960 -1728.243872 -1588.399099
97469    gdb_97470                   CC#CC#CC#CCO      21.12171    0.362610    0.358090   1.2051  119.55 -0.2221 -0.0449  0.1772  2916.3291  0.110031 -383.420828 -383.410414 -383.409469 -383.460273  33.981 -1619.246186 -1626.044619 -1634.340915 -1521.485304
97470    gdb_97471                   CCC#CC#CC#CC      16.73278    0.370610    0.365050   0.1549  127.46 -0.2187 -0.0351  0.1836  2962.0326  0.133619 -347.507847 -347.497224 -347.496280 -347.548229  35.397 -1810.184625 -1818.629641 -1828.112557 -1699.896781
97471    gdb_97472                 CC(=O)C#CC#CCO       7.41724    0.441960    0.419280   5.1411   95.51 -0.2560 -0.0712  0.1849  2472.4344  0.108923 -420.584258 -420.573913 -420.572969 -420.621691  33.986 -1585.124130 -1591.965233 -1600.262157 -1485.844676
97472    gdb_97473                 CCC#CC#CC(=O)C       6.83777    0.452330    0.427630   4.1662  103.09 -0.2475 -0.0674  0.1802  2519.6542  0.132594 -384.671603 -384.661019 -384.660075 -384.710442  35.292 -1776.267136 -1784.735997 -1794.218913 -1664.755022
97473    gdb_97474                 CCC#CC#CC(=O)N       7.25539    0.452020    0.427760   4.3207   97.96 -0.2426 -0.0476  0.1950  2476.7902  0.122086 -400.741544 -400.730894 -400.729950 -400.780112  35.137 -1671.551572 -1679.089837 -1687.979757 -1566.246776
97474    gdb_97475               C(C#CC#CC(=O)N)O       7.92757    0.441430    0.419240   5.5297   90.39 -0.2509 -0.0515  0.1994  2430.6741  0.098371 -436.654162 -436.643731 -436.642787 -436.692163  33.852 -1480.385347 -1486.283304 -1493.987232 -1387.839692
97475    gdb_97476         [NH3+]CC#CC#CC([O-])=O       5.74161    0.491410    0.455090  22.6486  115.66 -0.1791 -0.0726  0.1065  2250.0576  0.098441 -436.565876 -436.555630 -436.554685 -436.603654  33.210 -1424.985088 -1430.999134 -1438.702434 -1332.299498
97476    gdb_97477                  CC(C)C#CC#CCO       5.98449    0.441270    0.419700   1.2409  102.37 -0.2275 -0.0124  0.2151  2595.7246  0.156299 -385.842662 -385.831602 -385.830658 -385.881863  37.774 -1883.265578 -1893.212851 -1903.881759 -1758.609660
97477    gdb_97478                  CC(O)C#CC#CCO       6.39791    0.432690    0.418650   1.5950   94.06 -0.2432 -0.0236  0.2196  2541.3504  0.132968 -421.767312 -421.756622 -421.755677 -421.805266  36.478 -1699.649542 -1708.051260 -1717.533549 -1587.326059
97478    gdb_97479                  CCC#CC#CC(C)C       5.66596    0.450060    0.427970   0.1046  109.83 -0.2242  0.0016  0.2258  2646.1859  0.179976 -349.929090 -349.917839 -349.916895 -349.969071  39.086 -2073.833159 -2085.438310 -2097.293210 -1936.551760
97479    gdb_97480                  CCC#CC#CC(C)O       6.07158    0.442740    0.425350   1.9839  102.04 -0.2327 -0.0121  0.2205  2598.7028  0.156313 -385.850900 -385.839896 -385.838952 -385.890077  37.901 -1888.434997 -1898.417410 -1909.086318 -1763.764019
97480    gdb_97481                  CCC#CC#CC1CC1       8.79945    0.438060    0.432330   0.2853  109.57 -0.2155 -0.0017  0.2138  2579.9185  0.158137 -348.706137 -348.696128 -348.695183 -348.743172  35.217 -1934.270765 -1944.878177 -1955.546457 -1808.511686
97481    gdb_97482                  CCC#CC#CC1CN1       8.05195    0.444010    0.435450   2.0793  105.83 -0.2220 -0.0135  0.2085  2521.0839  0.146823 -364.744630 -364.734709 -364.733765 -364.782627  34.294 -1809.821297 -1819.594750 -1829.670662 -1691.043256
97482    gdb_97483                  CCC#CC#CC1CO1       9.11485    0.435650    0.428530   2.1411  101.25 -0.2327 -0.0209  0.2118  2529.7523  0.133854 -384.622583 -384.612758 -384.611813 -384.660314  33.555 -1745.506645 -1754.451786 -1763.934074 -1633.299250
97483    gdb_97484                  C1CC1C#CC#CCO       8.66826    0.434310    0.426820   1.2318  102.32 -0.2245 -0.0126  0.2119  2514.2091  0.134384 -384.620019 -384.610176 -384.609232 -384.657169  33.925 -1743.897712 -1752.831557 -1762.314473 -1631.325735
97484    gdb_97485                  OCC#CC#CC1CN1       8.37988    0.437280    0.429250   1.0385   98.14 -0.2324 -0.0279  0.2045  2458.3195  0.123526 -400.661129 -400.651548 -400.650604 -400.697655  32.852 -1621.090435 -1629.299508 -1638.189428 -1514.504267
97485    gdb_97486                  OCC#CC#CC1CO1      10.10812    0.426190    0.420650   1.3015   93.24 -0.2434 -0.0329  0.2105  2474.4561  0.110451 -420.538887 -420.529349 -420.528405 -420.575998  32.154 -1556.653419 -1564.000922 -1572.297846 -1457.171907
97486    gdb_97487                   CCC#CC#CCC#C       8.15619    0.432000    0.413400   0.9026  103.29 -0.2315 -0.0084  0.2231  2587.0866  0.132845 -347.478084 -347.467664 -347.466720 -347.515569  35.913 -1791.508075 -1800.080475 -1809.563391 -1679.402337
97487    gdb_97488                   CCC#CC#CCC#N       8.45755    0.428980    0.411390   4.4888   98.02 -0.2463 -0.0245  0.2218  2556.5968  0.122556 -363.584476 -363.574434 -363.573490 -363.621641  33.841 -1709.665841 -1717.586259 -1726.476179 -1603.736674
97488    gdb_97489                   C#CCC#CC#CCO       7.36762    0.426080    0.414970   1.4607   95.62 -0.2365 -0.0193  0.2172  2514.4439  0.109080 -383.391498 -383.381238 -383.380294 -383.429541  34.621 -1600.841347 -1607.736416 -1616.033340 -1502.200698
97489    gdb_97490                 C(C#CC#CCO)C#N       9.02467    0.421220    0.404460   3.7029   90.17 -0.2495 -0.0369  0.2125  2502.5535  0.098783 -399.497455 -399.487545 -399.486601 -399.536205  32.549 -1518.726147 -1524.951664 -1532.655592 -1426.906520
97490    gdb_97491                   CCC#CC#CCC=O       9.98560    0.397530    0.386750   3.0378   99.77 -0.2354 -0.0353  0.2000  2731.4144  0.132567 -384.660381 -384.649909 -384.648965 -384.698518  34.864 -1769.225230 -1777.764372 -1787.247288 -1657.272604
97491    gdb_97492                 C(C=O)C#CC#CCO       9.47025    0.391170    0.385780   1.9504   91.78 -0.2442 -0.0417  0.2025  2656.3994  0.109121 -420.576651 -420.566446 -420.565502 -420.614924  33.470 -1580.350669 -1587.279623 -1595.576547 -1481.598322
97492    gdb_97493                 CC#CC(=O)C#CCO       3.37959    0.602500    0.514620   5.4462   86.32 -0.2593 -0.0695  0.1898  2061.9398  0.108586 -420.571576 -420.560935 -420.559991 -420.610292  34.214 -1577.166060 -1583.821421 -1592.118345 -1478.691701
97493    gdb_97494                 CCC#CC(=O)C#CC       2.29277    0.720200    0.553680   4.2766   92.82 -0.2529 -0.0659  0.1870  1991.1016  0.132310 -384.658661 -384.647769 -384.646824 -384.699487  35.433 -1768.145914 -1776.421503 -1785.903792 -1657.880661
97494    gdb_97495               CC(=O)C(=O)C#CCO       4.19750    0.687430    0.596030   1.0438   74.45 -0.2514 -0.0988  0.1526  1785.4902  0.108196 -457.750853 -457.740525 -457.739581 -457.788330  33.927 -1552.988139 -1559.839282 -1568.136206 -1453.480271
97495    gdb_97496               CCC#CC(=O)C(=O)C       3.45476    0.768070    0.635730   1.7348   81.77 -0.2439 -0.0911  0.1528  1753.7966  0.131601 -421.835108 -421.824442 -421.823498 -421.873960  35.283 -1742.192142 -1750.608920 -1760.091836 -1630.432162
97496    gdb_97497               CCC#CC(=O)C(=N)N       3.52940    0.770330    0.638570   1.3473   83.26 -0.2450 -0.0692  0.1759  1729.3693  0.134142 -418.008160 -417.997953 -417.997008 -418.045214  35.411 -1689.908720 -1698.612897 -1708.095186 -1576.660288
97497    gdb_97498               CCC#CC(=O)C(=O)N       3.47565    0.780610    0.642490   0.7037   78.17 -0.2435 -0.0803  0.1632  1700.8401  0.121845 -437.910591 -437.900397 -437.899452 -437.948403  34.560 -1640.954233 -1648.778015 -1657.667307 -1534.919017
97498    gdb_97499             C(C#CC(=O)C(=N)N)O       4.24088    0.696290    0.601560   2.6258   76.11 -0.2509 -0.0767  0.1741  1752.6168  0.110649 -453.924481 -453.914550 -453.913606 -453.960772  34.123 -1501.066161 -1508.165798 -1516.462722 -1400.453878
97499    gdb_97500             C(C#CC(=O)C(=O)N)O       4.23778    0.698110    0.601620   1.3155   71.34 -0.2476 -0.0842  0.1635  1734.5165  0.098116 -473.823569 -473.813610 -473.812666 -473.860263  33.317 -1450.013912 -1456.207426 -1463.911354 -1356.392079
97500    gdb_97501                CC(C)C(=O)C#CCO       3.75818    0.660810    0.594850   2.7443   83.42 -0.2572 -0.0517  0.2055  1891.7638  0.155630 -423.012749 -423.001761 -423.000817 -423.050619  37.464 -1853.320849 -1863.312674 -1873.981582 -1727.573693
97501    gdb_97502                CC(O)C(=O)C#CCO       3.86934    0.664770    0.591400   3.0011   77.01 -0.2695 -0.0675  0.2020  1829.0069  0.132276 -458.940870 -458.930411 -458.929467 -458.977983  35.780 -1671.882896 -1680.428941 -1689.911857 -1558.775654
97502    gdb_97503                CCC#CC(=O)C(C)C       3.12012    0.723770    0.629140   3.5575   90.65 -0.2489 -0.0434  0.2055  1872.8555  0.179078 -387.096291 -387.085015 -387.084070 -387.134777  38.816 -2042.077438 -2053.666275 -2065.520547 -1903.601890
97503    gdb_97504                CCC#CC(=O)C(C)O       3.24028    0.734220    0.625630   4.4944   84.16 -0.2633 -0.0593  0.2039  1804.3246  0.155774 -423.025082 -423.014347 -423.013403 -423.062858  37.096 -1861.059917 -1871.210503 -1881.879411 -1735.253775
97504    gdb_97505                CCC#CC(=O)N(C)C       3.36053    0.756390    0.628170   3.8820   89.68 -0.2367 -0.0129  0.2238  1817.6748  0.168390 -403.155457 -403.144303 -403.143359 -403.193523  37.645 -1930.600464 -1941.376677 -1952.638581 -1798.238736
97505    gdb_97506                CN(C)C(=O)C#CCO       3.89305    0.698870    0.601920   3.6320   82.46 -0.2440 -0.0212  0.2228  1820.6026  0.144929 -439.072206 -439.061304 -439.060359 -439.109903  36.309 -1742.026480 -1751.183091 -1761.258376 -1622.548139
97506    gdb_97507                CCC#CC(=O)C1CC1       3.91732    0.670040    0.603320   3.4519   89.97 -0.2515 -0.0449  0.2066  1899.2668  0.157405 -385.876395 -385.866375 -385.865430 -385.913996  34.791 -1904.433339 -1915.033221 -1925.701502 -1778.773407
97507    gdb_97508                CCC#CC(=O)C1CN1       3.96994    0.677640    0.607540   3.8037   86.73 -0.2554 -0.0570  0.1984  1856.1159  0.146434 -401.916240 -401.906456 -401.905512 -401.953197  33.656 -1780.832264 -1790.691058 -1800.766970 -1661.145590
97508    gdb_97509                CCC#CC(=O)C1CO1       2.53540    0.936930    0.723350   3.2778   80.10 -0.2579 -0.0570  0.2009  1567.0429  0.133250 -421.791080 -421.781325 -421.780381 -421.827996  33.134 -1714.564176 -1723.552615 -1733.035531 -1601.589338
97509    gdb_97510                CCC#CC(=O)N1CC1       3.30609    0.788990    0.655430   3.8285   85.42 -0.2491 -0.0319  0.2172  1721.3063  0.146050 -401.920920 -401.911114 -401.910170 -401.957647  33.696 -1783.769006 -1793.613995 -1803.689907 -1663.938005
97510    gdb_97511                C1CC1C(=O)C#CCO       4.10744    0.655440    0.593450   2.9759   83.04 -0.2559 -0.0484  0.2075  1854.4725  0.133716 -421.790409 -421.780626 -421.779682 -421.826921  33.547 -1714.143117 -1723.113986 -1732.596902 -1600.914766
97511    gdb_97512                OCC#CC(=O)C1CN1       4.12690    0.662130    0.596820   2.8967   79.28 -0.2611 -0.0649  0.1961  1809.5352  0.122999 -437.832068 -437.822590 -437.821646 -437.868262  32.295 -1591.680344 -1599.953422 -1608.843342 -1484.629818
97512    gdb_97513                OCC#CC(=O)C1CO1       2.57750    0.933420    0.722020   1.6821   72.62 -0.2665 -0.0651  0.2014  1506.3524  0.109831 -457.707557 -457.698115 -457.697171 -457.743770  31.757 -1525.819509 -1533.226625 -1541.523549 -1425.518470
97513    gdb_97514                C1CN1C(=O)C#CCO       3.39792    0.773000    0.646930   2.5563   78.03 -0.2573 -0.0397  0.2175  1672.6237  0.122612 -437.837469 -437.827944 -437.827000 -437.873742  32.343 -1595.069520 -1603.313105 -1612.203025 -1488.068568
97514    gdb_97515                 CCC#CC(=O)CC#C       4.85466    0.600870    0.540010   4.0260   87.37 -0.2572 -0.0505  0.2066  2007.5628  0.131591 -384.647916 -384.637365 -384.636421 -384.686348  35.773 -1761.403330 -1769.892900 -1779.375816 -1649.635820
97515    gdb_97516                 CCC#CC(=O)CC#N       4.87003    0.600060    0.539560   7.3478   82.11 -0.2795 -0.0683  0.2112  1974.8859  0.121346 -400.754483 -400.744321 -400.743377 -400.792689  33.672 -1679.670911 -1687.515401 -1696.405321 -1574.138957
97516    gdb_97517                 C#CCC(=O)C#CCO       5.15010    0.588960    0.531970   3.8749   80.30 -0.2603 -0.0544  0.2059  1960.7328  0.107876 -420.561675 -420.551355 -420.550411 -420.599011  34.530 -1570.953094 -1577.809885 -1586.106809 -1471.612771
97517    gdb_97518               C(C#N)C(=O)C#CCO       5.13591    0.589630    0.532390   7.5028   74.98 -0.2845 -0.0723  0.2122  1924.8503  0.097629 -436.667971 -436.658043 -436.657099 -436.705082  32.428 -1489.050619 -1495.264213 -1502.968141 -1395.946481
97518    gdb_97519                 CCC#CC(=N)NC=O       4.78386    0.626660    0.558480   5.5529   83.72 -0.2566 -0.0408  0.2158  1937.5435  0.134894 -418.015990 -418.006023 -418.005079 -418.054198  33.872 -1694.822115 -1703.676895 -1713.159811 -1582.297829
97519    gdb_97520                 CCC#CC(=O)NC=N       4.93588    0.615430    0.551460   5.8571   85.63 -0.2454 -0.0394  0.2060  1976.8460  0.134497 -418.008921 -417.998702 -417.997758 -418.046641  34.297 -1690.386254 -1699.082901 -1708.565817 -1577.555743
97520    gdb_97521                 CCC#CC(=O)NC=O       4.95929    0.614190    0.550230   6.8371   80.17 -0.2559 -0.0547  0.2012  1948.2165  0.121993 -437.908711 -437.898660 -437.897716 -437.946756  33.257 -1639.774516 -1647.688032 -1656.577952 -1533.885510
97521    gdb_97522                 CCC#CC(=O)OC=N       3.68999    0.652510    0.558290   2.2243   81.58 -0.2767 -0.0551  0.2216  1938.0647  0.121809 -437.890088 -437.880112 -437.879168 -437.927937  33.059 -1628.088416 -1636.048995 -1644.938915 -1522.076418
97522    gdb_97523               C(C#CC(=N)NC=O)O       5.15820    0.602260    0.553730   3.5921   76.10 -0.2631 -0.0517  0.2113  1893.0127  0.111600 -453.932126 -453.922497 -453.921553 -453.968925  32.440 -1505.863468 -1513.152612 -1521.449536 -1405.569959
97523    gdb_97524               C(C#CC(=O)NC=N)O       5.14400    0.602270    0.544430   4.3966   77.97 -0.2520 -0.0482  0.2038  1924.3183  0.111098 -453.924886 -453.914963 -453.914019 -453.962110  32.912 -1501.320303 -1508.424959 -1516.721883 -1401.293485
97524    gdb_97525               C(C#CC(=O)NC=O)O       5.18307    0.600500    0.542400   5.2239   72.57 -0.2621 -0.0628  0.1994  1897.5097  0.098614 -473.824217 -473.814486 -473.813541 -473.861209  31.875 -1450.420538 -1456.757123 -1464.460424 -1356.985702
97525    gdb_97526                 OCC#CC(=O)OC=N       3.95408    0.631220    0.546180   3.0326   74.56 -0.2807 -0.0584  0.2223  1904.3757  0.098060 -473.802547 -473.792790 -473.791846 -473.839296  31.829 -1436.822418 -1443.142688 -1450.846616 -1343.235098
97526    gdb_97527                 CCC#CC(C#C)C#C       2.53666    0.787330    0.636780   0.9453   88.85 -0.2532  0.0324  0.2857  1775.2307  0.131613 -347.448370 -347.437858 -347.436914 -347.485420  36.903 -1772.862272 -1781.376942 -1790.859858 -1660.483568
97527    gdb_97528                 CCC#CC(C#C)C#N       2.36711    0.829460    0.679310   3.9920   83.48 -0.2723  0.0114  0.2836  1681.5584  0.121277 -363.554213 -363.544053 -363.543109 -363.591338  34.825 -1690.675536 -1698.521908 -1707.411828 -1584.721269
97528    gdb_97529         [NH3+]CC#C[C-](C#C)C#N       2.31449    0.622980    0.492130   4.8215  106.19 -0.2386 -0.0953  0.1433  2161.5307  0.105028 -379.598168 -379.585757 -379.584813 -379.639856  39.736 -1569.653523 -1575.198192 -1583.495116 -1472.939953
97529    gdb_97530         [NH3+]CC#C[C-](C#N)C#N       2.33464    0.613540    0.487100   8.2587   98.13 -0.2689 -0.1176  0.1513  2153.9335  0.094878 -395.699441 -395.687513 -395.686569 -395.740920  37.449 -1484.599070 -1489.557646 -1497.261574 -1394.131725
97530    gdb_97531                 C#CC(C#C)C#CCO       2.56439    0.787120    0.628530   1.1605   81.21 -0.2609  0.0148  0.2757  1711.8462  0.108203 -383.365175 -383.354920 -383.353976 -383.402502  35.505 -1584.323428 -1591.221634 -1599.518558 -1485.233482
97531    gdb_97532                 OCC#CC(C#C)C#N       2.61462    0.783750    0.629400   2.5352   76.24 -0.2796 -0.0014  0.2783  1686.5823  0.097844 -399.470273 -399.460381 -399.459436 -399.507392  33.436 -1501.669198 -1507.906010 -1515.609310 -1408.826103
97532    gdb_97533                CC(C)(C#C)C#CCO       2.66304    0.774190    0.720520   1.3109   86.91 -0.2528  0.0282  0.2810  1679.3017  0.155007 -385.821400 -385.810364 -385.809420 -385.858784  39.198 -1869.923482 -1879.885815 -1890.554723 -1744.127380
97533    gdb_97534                CC(C)(C#CCO)C#N       2.67512    0.778510    0.723170   2.8435   81.65 -0.2718  0.0093  0.2812  1650.4334  0.144726 -401.929135 -401.918449 -401.917505 -401.966155  37.140 -1788.923993 -1798.216773 -1808.292685 -1669.276851
97534    gdb_97535                CC(N)(C#N)C#CCO       2.67483    0.791270    0.722730   3.4186   78.35 -0.2634  0.0035  0.2669  1621.8365  0.133744 -417.970440 -417.959865 -417.958921 -418.007452  36.681 -1666.239080 -1674.712334 -1684.195250 -1552.964293
97535    gdb_97536                CC(O)(C#C)C#CCO       2.59281    0.819550    0.714400   1.2190   79.71 -0.2624  0.0073  0.2698  1620.3063  0.131172 -421.744538 -421.733732 -421.732788 -421.781512  38.013 -1685.358652 -1693.687579 -1703.170495 -1572.420210
97536    gdb_97537                CC(O)(C#N)C#CCO       2.74849    0.786510    0.720760   4.8168   75.11 -0.2729 -0.0080  0.2650  1611.3508  0.120455 -437.847812 -437.837244 -437.836299 -437.885044  36.112 -1601.559845 -1609.148939 -1618.038232 -1495.160674
97537    gdb_97538                CCC#CC(C)(C)C#C       2.49010    0.828150    0.724510   0.6619   94.24 -0.2455  0.0382  0.2837  1716.2461  0.178314 -349.904020 -349.892672 -349.891728 -349.942337  40.606 -2058.101508 -2069.645791 -2081.500691 -1919.775934
97538    gdb_97539                CCC#CC(C)(C)C#N       2.52860    0.827750    0.728000   4.0645   89.02 -0.2628  0.0192  0.2820  1688.5548  0.168047 -366.012447 -366.001435 -366.000491 -366.050791  38.540 -1977.536255 -1988.402201 -1999.664105 -1845.604998
97539    gdb_97540                CCC#CC(C)(N)C#N       2.57123    0.828050    0.729740   3.0319   85.85 -0.2658  0.0126  0.2784  1664.3587  0.157153 -382.054844 -382.044013 -382.043069 -382.092032  38.064 -1855.536583 -1865.626928 -1876.295836 -1729.257299
97540    gdb_97541                CCC#CC(C)(O)C#C       2.55437    0.829760    0.723560   1.8095   87.19 -0.2518  0.0199  0.2717  1674.1090  0.154621 -385.827696 -385.816640 -385.815696 -385.864811  39.375 -1873.874278 -1883.824061 -1894.492969 -1747.909377
97541    gdb_97542                CCC#CC(C)(O)C#N       2.59528    0.829480    0.727410   4.0869   82.15 -0.2744 -0.0001  0.2743  1646.3399  0.144253 -401.934459 -401.923754 -401.922810 -401.971437  37.345 -1792.264850 -1801.545709 -1811.621621 -1672.591354
97542    gdb_97543                CC(C)(C=O)C#CCO       3.00337    0.725050    0.690110   2.5876   82.68 -0.2435 -0.0263  0.2172  1717.4727  0.154556 -423.001816 -422.990618 -422.989673 -423.039777  38.219 -1846.460293 -1856.320342 -1866.988622 -1720.770240
97543    gdb_97544                CC(O)(C=O)C#CCO       2.76835    0.764310    0.719050   1.7982   75.28 -0.2526 -0.0396  0.2129  1634.0470  0.130793 -458.927278 -458.916305 -458.915361 -458.964999  37.138 -1663.353794 -1671.577299 -1681.060215 -1550.628077
97544    gdb_97545                CCC#CC(C)(C)C=O       2.81715    0.744900    0.714020   2.8075   89.77 -0.2404 -0.0234  0.2170  1754.6917  0.178373 -387.087289 -387.075971 -387.075027 -387.124944  39.418 -2036.428602 -2047.991083 -2059.845983 -1897.431594
97545    gdb_97546                CCC#CC(C)(O)C=O       2.72370    0.775100    0.730260   3.6913   82.80 -0.2449 -0.0321  0.2127  1686.7565  0.154236 -423.010675 -422.999434 -422.998489 -423.048393  38.522 -1852.019395 -1861.852461 -1872.520741 -1726.176858
97546    gdb_97547                 CC(C)(CO)C#CCO       3.18219    0.673820    0.656700   1.0433   84.37 -0.2500  0.0364  0.2863  1817.2182  0.178848 -424.190821 -424.179213 -424.178269 -424.229076  40.591 -1964.720011 -1976.099887 -1987.954787 -1825.843485
97547    gdb_97548                 CC(O)(CO)C#CCO       3.16102    0.699310    0.652170   2.1309   77.47 -0.2587  0.0198  0.2785  1762.6958  0.155703 -460.120323 -460.109330 -460.108385 -460.157754  38.796 -1784.148649 -1794.136710 -1804.804990 -1657.869993
97548    gdb_97549                 CCC#CC(C)(C)CC       3.11320    0.673030    0.661960   0.1288   99.15 -0.2384  0.0626  0.3010  1948.0596  0.225718 -352.349205 -352.337152 -352.336208 -352.389703  43.150 -2336.773863 -2351.429963 -2365.656847 -2173.074962
97549    gdb_97550                 CCC#CC(C)(C)CO       3.04091    0.694970    0.665050   1.4652   91.86 -0.2415  0.0571  0.2986  1866.3218  0.202226 -388.273070 -388.261196 -388.260252 -388.311647  41.952 -2152.665232 -2165.655923 -2178.696815 -2000.875825
97550    gdb_97551                 CCC#CC(C)(C)OC       3.02958    0.716110    0.684230   0.9508   92.52 -0.2392  0.0527  0.2919  1853.6465  0.201375 -388.261850 -388.249962 -388.249017 -388.301006  41.703 -2145.624581 -2158.606487 -2171.646752 -1994.198502
97551    gdb_97552                 CCC#CC(C)(O)CC       2.96644    0.712670    0.659650   1.7794   92.00 -0.2466  0.0456  0.2922  1880.7384  0.202000 -388.277454 -388.265674 -388.264730 -388.315469  42.046 -2155.416231 -2168.465909 -2181.506801 -2003.274164
97552    gdb_97553                 CCC#CC(C)(O)CO       3.17520    0.699530    0.661360   2.7156   84.77 -0.2465  0.0362  0.2827  1825.9734  0.178955 -424.203172 -424.191784 -424.190839 -424.241334  40.400 -1972.470375 -1983.988303 -1995.842575 -1833.535490
97553    gdb_97554                 CCC(C)(C)C#CCO       3.22315    0.661710    0.648570   1.2763   92.16 -0.2398  0.0371  0.2770  1900.7911  0.202011 -388.263928 -388.252040 -388.251096 -388.303481  41.918 -2146.928545 -2159.910451 -2172.951343 -1995.751586
97554    gdb_97555                 CCC(C)(O)C#CCO       3.49803    0.664220    0.639250   1.3455   84.65 -0.2575  0.0303  0.2877  1858.3076  0.178529 -424.194942 -424.183398 -424.182454 -424.232950  40.698 -1967.305976 -1978.726012 -1990.580912 -1828.274454
97555    gdb_97556                 CC(C)(C#CCO)OC       3.32297    0.680540    0.671710   1.1517   85.40 -0.2453  0.0330  0.2782  1819.2852  0.177651 -424.176401 -424.164680 -424.163735 -424.215091  40.471 -1955.671332 -1966.980299 -1978.834571 -1817.067771
97556    gdb_97557                  CC#CC(C)C#CCO       2.81272    0.608230    0.521080   1.5053   90.33 -0.2401  0.0304  0.2706  2130.4312  0.155318 -385.828368 -385.816741 -385.815797 -385.869185  38.397 -1874.295964 -1883.887440 -1894.556348 -1750.654101
97557    gdb_97558                  CC#CC(O)C#CCO       2.92861    0.608300    0.521730   2.2358   82.93 -0.2519  0.0122  0.2641  2079.6608  0.132124 -421.751236 -421.740015 -421.739071 -421.791190  36.940 -1689.561707 -1697.630218 -1707.113134 -1578.493242
97558    gdb_97559                  CCC#CC(C)C#CC       2.49671    0.640630    0.538360   0.2221   97.47 -0.2382  0.0478  0.2860  2156.2371  0.179047 -349.913893 -349.902093 -349.901149 -349.955096  39.626 -2064.296905 -2075.557554 -2087.412454 -1927.782322
97559    gdb_97560                  CCC#CC(O)C#CC       2.74863    0.624240    0.533450   2.1109   90.42 -0.2437  0.0202  0.2639  2129.3428  0.155552 -385.834047 -385.822552 -385.821608 -385.874227  38.302 -1877.859588 -1887.533894 -1898.202802 -1753.818002
97560    gdb_97561                CC(=O)C(O)C#CCO       3.11229    0.721590    0.634120   1.6615   74.39 -0.2570 -0.0365  0.2205  1739.9431  0.131843 -458.939244 -458.928544 -458.927600 -458.977800  35.964 -1670.862567 -1679.257382 -1688.740298 -1558.660820
97561    gdb_97562        CC(C#CC[NH3+])C([O-])=O       3.06500    0.812430    0.664710   5.5612   77.85 -0.2542  0.0138  0.2680  1667.3923  0.146154 -439.086531 -439.076158 -439.075214 -439.123944  35.799 -1751.015546 -1760.504110 -1770.580022 -1631.358993
97562    gdb_97563                CC(C#CCO)C(C)=O       3.06193    0.698120    0.640490   1.7476   81.29 -0.2401 -0.0189  0.2212  1788.0759  0.155144 -423.013193 -423.001978 -423.001033 -423.052454  37.800 -1853.599463 -1863.448844 -1874.117124 -1728.725172
97563    gdb_97564                CC(C#CCO)C(N)=O       3.04089    0.781810    0.661440   2.4619   77.83 -0.2419  0.0201  0.2620  1675.7633  0.145440 -439.088467 -439.077749 -439.076805 -439.126250  37.051 -1752.230404 -1761.502477 -1771.578389 -1632.806028
97564    gdb_97565                CCC#CC(C)C(C)=O       2.94781    0.748290    0.672510   3.0132   88.47 -0.2328 -0.0125  0.2203  1776.1973  0.178737 -387.095961 -387.084595 -387.083650 -387.134539  39.090 -2041.870360 -2053.402721 -2065.256993 -1903.452543
97565    gdb_97566                CCC#CC(C)C(N)=O       3.10380    0.750910    0.660690   3.9002   85.31 -0.2345  0.0341  0.2686  1764.1194  0.168761 -403.170886 -403.159838 -403.158894 -403.209178  38.496 -1940.282301 -1951.125029 -1962.386933 -1808.062389
97566    gdb_97567                CCC#CC(N)C(N)=O       3.27533    0.737630    0.635610   4.1619   81.70 -0.2324  0.0248  0.2571  1782.3207  0.158079 -419.212815 -419.201980 -419.201036 -419.250653  37.863 -1817.988954 -1828.076162 -1838.745070 -1691.861528
97567    gdb_97568        CCC#CC([NH3+])C([O-])=O       2.95938    0.779460    0.661750   5.0511   77.65 -0.2477  0.0147  0.2624  1716.1178  0.146483 -439.092627 -439.082421 -439.081477 -439.130541  35.353 -1754.840841 -1764.434199 -1774.510111 -1635.498670
97568    gdb_97569                CCC#CC(O)C(C)=O       2.99711    0.739110    0.649150   3.3017   81.81 -0.2472 -0.0295  0.2177  1786.6853  0.155347 -423.021894 -423.010969 -423.010025 -423.060074  37.342 -1859.059418 -1869.090777 -1879.759685 -1733.506790
97569    gdb_97570                CCC#CC(O)C(N)=O       2.87881    0.783210    0.682680   4.4783   77.79 -0.2462  0.0135  0.2597  1691.9245  0.145473 -439.094334 -439.083897 -439.082952 -439.131921  36.608 -1755.911999 -1765.360402 -1775.435687 -1636.364632
97570    gdb_97571                NC(=O)C(O)C#CCO       3.42921    0.715740    0.626580   2.7314   70.68 -0.2552  0.0053  0.2605  1717.7396  0.122113 -475.011720 -475.001585 -475.000641 -475.048676  35.206 -1567.737738 -1575.597915 -1584.487835 -1460.909350
97571    gdb_97572                NC(C#CCO)C(N)=O       2.96131    0.792990    0.665410   2.4165   74.10 -0.2398  0.0145  0.2543  1647.3126  0.134715 -455.130304 -455.119784 -455.118840 -455.167592  36.456 -1629.879326 -1638.386466 -1647.869382 -1516.521708
97572    gdb_97573        [NH3+]C(C#CCO)C([O-])=O       3.53908    0.697060    0.612970   3.8189   70.45 -0.2572  0.0037  0.2610  1749.1065  0.123144 -475.009575 -474.999663 -474.998719 -475.047154  33.948 -1566.391731 -1574.391843 -1583.281763 -1459.954282
97573    gdb_97574        [NH3+]CC#CC(O)C([O-])=O       3.35699    0.746200    0.644580   4.3587   70.62 -0.2555 -0.0045  0.2510  1691.3732  0.122596 -475.007347 -474.997415 -474.996470 -475.044156  34.295 -1564.993641 -1572.981203 -1581.870495 -1458.073010
97574    gdb_97575                 CC(C)C(C)C#CCO       3.07871    0.689230    0.594020   1.1837   92.17 -0.2407  0.0360  0.2767  1947.4808  0.202324 -388.264896 -388.253096 -388.252152 -388.304226  41.416 -2147.535973 -2160.573100 -2173.613992 -1996.219081
97575    gdb_97576                 CC(C)C(O)C#CCO       3.48335    0.643420    0.608780   1.3637   84.46 -0.2604  0.0248  0.2852  1918.1516  0.179171 -424.192338 -424.180906 -424.179962 -424.230097  40.073 -1965.671943 -1977.162260 -1989.017160 -1826.484171
97576    gdb_97577                 CC(O)C(C)C#CCO       3.25377    0.685890    0.588340   0.9896   85.10 -0.2389  0.0370  0.2759  1911.4681  0.178585 -424.189533 -424.177895 -424.176951 -424.228320  40.356 -1963.911780 -1975.272830 -1987.127730 -1825.369088
97577    gdb_97578                 CC(O)C(O)C#CCO       3.42529    0.676430    0.586600   1.3632   77.73 -0.2493  0.0243  0.2736  1876.5760  0.155270 -460.116334 -460.104998 -460.104053 -460.154667  39.093 -1781.645516 -1791.418341 -1802.086621 -1655.932873
97578    gdb_97579                 CCC#CC(C)C(C)C       2.88765    0.714530    0.606340   0.1456   99.26 -0.2393  0.0581  0.2974  1985.4341  0.226069 -352.350170 -352.338221 -352.337277 -352.389391  42.631 -2337.379409 -2352.100770 -2366.327654 -2172.879179
97579    gdb_97580                 CCC#CC(C)C(C)O       3.07284    0.666640    0.631770   1.3167   92.03 -0.2354  0.0566  0.2920  1956.6762  0.202520 -388.274361 -388.262607 -388.261663 -388.313043  41.492 -2153.475346 -2166.541338 -2179.582230 -2001.751827
97580    gdb_97581                 CCC#CC(O)C(C)C       2.97369    0.722130    0.648690   1.9627   91.54 -0.2474  0.0393  0.2866  1874.9928  0.202476 -388.275136 -388.263382 -388.262438 -388.313727  41.482 -2153.961666 -2167.027658 -2180.068550 -2002.181044
97581    gdb_97582                 CCC#CC(O)C(C)O       2.84059    0.730820    0.633190   3.0994   84.64 -0.2488  0.0289  0.2777  1840.1870  0.179470 -424.204648 -424.193451 -424.192507 -424.242631  39.673 -1973.396578 -1985.034360 -1996.889260 -1834.349369
97582    gdb_97583                 CC(C#CCO)C1CC1       2.86848    0.725960    0.605250   1.9721   88.38 -0.2464  0.0362  0.2826  1867.8416  0.180568 -387.044371 -387.033730 -387.032785 -387.082547  37.583 -2009.497171 -2021.484475 -2033.338748 -1870.827095
97583    gdb_97584                 CC(C#CCO)C1CO1       2.43032    0.940180    0.745730   1.8986   79.88 -0.2519  0.0300  0.2819  1556.5760  0.156878 -422.965983 -422.955723 -422.954779 -423.002909  35.616 -1823.974763 -1834.423415 -1845.092323 -1697.635238
97584    gdb_97585                 CC(C#CCO)N1CC1       3.08196    0.736860    0.623130   1.7306   85.49 -0.2391  0.0321  0.2712  1806.2186  0.168683 -403.077483 -403.067071 -403.066127 -403.115065  36.555 -1881.671078 -1892.912901 -1904.174805 -1749.005635
97585    gdb_97586                 CCC#CC(C)C1CC1       2.71712    0.760680    0.618600   0.1702   95.81 -0.2385  0.0615  0.2999  1899.0952  0.203991 -351.126560 -351.115670 -351.114725 -351.164677  38.934 -2197.404741 -2211.013529 -2224.053793 -2045.582704
97586    gdb_97587                 CCC#CC(C)C1CO1       2.88849    0.737890    0.610300   1.9731   88.38 -0.2462  0.0522  0.2984  1870.7543  0.180169 -387.049676 -387.039069 -387.038124 -387.087254  37.147 -2012.826106 -2024.834746 -2036.689019 -1873.780780
97587    gdb_97588                 CCC#CC(C)N1CC1       2.46754    0.889460    0.759670   1.5992   91.69 -0.2309  0.0483  0.2792  1644.0603  0.192383 -367.160997 -367.150403 -367.149458 -367.198043  37.853 -2070.410097 -2083.315447 -2095.762716 -1924.293372
97588    gdb_97589                 CCC#CC(O)C1CC1       2.88416    0.733450    0.629900   1.9540   88.64 -0.2478  0.0417  0.2895  1859.1854  0.180363 -387.048915 -387.038205 -387.037261 -387.087395  37.756 -2012.348572 -2024.292578 -2036.147478 -1873.869258
97589    gdb_97590                 CCC#CC(O)C1CN1       3.33859    0.733140    0.656090   2.7251   84.82 -0.2372  0.0312  0.2684  1784.3604  0.169570 -403.090371 -403.079925 -403.078981 -403.127700  36.539 -1889.758414 -1900.978902 -1912.240806 -1756.934211
97590    gdb_97591                 CCC#CC(O)C1CO1       4.44256    0.653950    0.613370   1.5645   81.55 -0.2513  0.0397  0.2910  1874.1416  0.157050 -422.972913 -422.962810 -422.961866 -423.010728  35.396 -1828.323400 -1838.870571 -1849.539479 -1702.541731
97591    gdb_97592                 OCC#CC(O)C1CC1       2.93517    0.725430    0.621400   1.5237   81.24 -0.2568  0.0270  0.2838  1804.7005  0.157073 -422.966268 -422.955881 -422.954937 -423.003491  36.359 -1824.153603 -1834.522561 -1845.191470 -1698.000448
97592    gdb_97593                 OCC#CC(O)C1CN1       3.02947    0.717240    0.614520   0.9160   77.94 -0.2500  0.0204  0.2704  1788.8527  0.145827 -439.005532 -438.995282 -438.994338 -439.043016  35.358 -1700.187945 -1709.753692 -1719.829604 -1580.575944
97593    gdb_97594                 OCC#CC(O)C1CO1       3.45934    0.726310    0.648300   1.2392   73.65 -0.2610  0.0250  0.2860  1710.2815  0.133707 -458.890115 -458.880336 -458.879392 -458.926603  34.016 -1640.033677 -1649.006428 -1658.489344 -1526.534242
97594    gdb_97595                  CC(CC#C)C#CCO       4.23524    0.585510    0.528570   1.7622   88.40 -0.2458  0.0282  0.2740  2044.1740  0.155397 -385.822117 -385.811057 -385.810113 -385.861045  38.226 -1870.373406 -1880.320678 -1890.989586 -1745.546178
97595    gdb_97596                  CC(CC#N)C#CCO       4.37079    0.574930    0.527120   3.1831   82.47 -0.2671  0.0144  0.2814  2018.2015  0.145508 -401.932956 -401.922386 -401.921442 -401.970930  35.985 -1791.321704 -1800.687276 -1810.763188 -1672.273207
97596    gdb_97597                  CCC#CC(C)CC#C       4.46569    0.572410    0.534510   0.8092   95.58 -0.2438  0.0452  0.2890  2121.7795  0.179162 -349.907594 -349.896397 -349.895452 -349.945762  39.452 -2060.344225 -2071.983262 -2083.837535 -1921.925153
97597    gdb_97598                  CCC#CC(C)CC#N       4.60643    0.567620    0.533360   4.3414   90.10 -0.2591  0.0259  0.2850  2092.3523  0.168983 -366.016013 -366.005214 -366.004270 -366.053522  37.336 -1979.773952 -1990.773558 -2002.035462 -1847.318725
97598    gdb_97599                  CCC#CC(N)CC#N       4.89582    0.570150    0.537580   4.1237   86.68 -0.2522  0.0191  0.2713  2057.8955  0.158097 -382.057816 -382.047179 -382.046235 -382.095202  36.834 -1857.401540 -1867.613621 -1878.282529 -1731.246503
97599    gdb_97600                  CCC#CC(O)CC#C       4.21954    0.601790    0.540620   2.4699   88.28 -0.2497  0.0300  0.2797  2038.8799  0.155436 -385.828433 -385.817427 -385.816483 -385.866330  38.303 -1874.336753 -1884.317911 -1894.986819 -1748.862563
97600    gdb_97601                  CCC#CC(O)CC#N       5.04312    0.564960    0.534720   5.9267   83.09 -0.2695  0.0149  0.2844  2052.2914  0.145179 -401.936705 -401.926077 -401.925133 -401.974387  36.196 -1793.674236 -1803.003412 -1813.079324 -1674.442506
97601    gdb_97602                  NC(CC#N)C#CCO       4.21354    0.588070    0.529410   4.4590   79.23 -0.2602  0.0072  0.2675  1981.3529  0.134702 -417.974159 -417.963671 -417.962726 -418.012013  35.536 -1668.572786 -1677.100634 -1686.582922 -1555.826362
97602    gdb_97603                  OCC#CC(O)CC#C       4.40493    0.589150    0.544570   1.4616   80.66 -0.2592  0.0182  0.2774  1968.5961  0.131956 -421.745478 -421.734733 -421.733789 -421.783354  36.942 -1685.948511 -1694.315716 -1703.798632 -1573.576081
97603    gdb_97604                  OCC#CC(O)CC#N       4.43252    0.587810    0.543580   4.4642   75.32 -0.2804  0.0032  0.2836  1937.1387  0.121717 -437.852940 -437.842578 -437.841634 -437.890694  34.836 -1604.777711 -1612.496072 -1621.385992 -1498.706100
97604    gdb_97605                  CC(CC=O)C#CCO       4.46526    0.537160    0.504190   2.9417   83.03 -0.2455 -0.0262  0.2193  2132.8121  0.155129 -422.998666 -422.987572 -422.986628 -423.037778  37.084 -1844.483639 -1854.408949 -1865.077857 -1719.515850
97605    gdb_97606                  CC(NC=O)C#CCO       3.36536    0.635980    0.567030   2.5260   79.68 -0.2503  0.0175  0.2678  1921.5172  0.145320 -439.074573 -439.063850 -439.062906 -439.113173  36.140 -1743.511794 -1752.780729 -1762.856641 -1624.600093
97606    gdb_97607                  CC(OC=N)C#CCO       2.14672    0.808390    0.611460   2.0592   80.06 -0.2641  0.0105  0.2746  1792.8029  0.144625 -439.042588 -439.031842 -439.030898 -439.081333  36.042 -1723.440918 -1732.695421 -1742.771333 -1604.620207
97607    gdb_97608                  CC(OC=O)C#CCO       2.24042    0.768370    0.597370   2.8769   75.55 -0.2729 -0.0036  0.2693  1806.3255  0.132359 -458.945707 -458.935136 -458.934192 -458.984220  35.051 -1674.918157 -1683.393921 -1692.876837 -1562.689428
97608    gdb_97609                  CCC#CC(C)CC=O       4.41425    0.542800    0.511870   2.9064   90.21 -0.2431 -0.0244  0.2187  2190.5095  0.178813 -387.084258 -387.072981 -387.072037 -387.123811  38.329 -2034.526623 -2046.114831 -2057.969731 -1896.720626
97609    gdb_97610                  CCC#CC(C)NC=O       3.43805    0.631540    0.571790   3.9983   87.16 -0.2442  0.0271  0.2714  1992.8873  0.168659 -403.157477 -403.146437 -403.145493 -403.197045  37.545 -1931.868033 -1942.715781 -1953.977685 -1800.448823
97610    gdb_97611                  CCC#CC(C)OC=N       2.15782    0.807140    0.618030   3.9035   87.56 -0.2566  0.0225  0.2791  1852.3909  0.168042 -403.125836 -403.114814 -403.113870 -403.164670  37.426 -1912.013020 -1922.872064 -1934.133968 -1780.133219
97611    gdb_97612                  CCC#CC(C)OC=O       2.16111    0.800710    0.612570   4.3942   82.89 -0.2642  0.0049  0.2691  1838.2986  0.155798 -423.029123 -423.018285 -423.017341 -423.067906  36.433 -1863.595681 -1873.681633 -1884.350541 -1738.421441
97612    gdb_97613                  CCC#CC(O)CC=O       4.00227    0.556310    0.513500   4.0403   83.01 -0.2431 -0.0235  0.2196  2143.6977  0.155369 -423.006570 -422.995573 -422.994629 -423.044925  37.153 -1849.443471 -1859.429649 -1870.098557 -1724.000656
97613    gdb_97614                  OCC#CC(O)CC=O       5.31037    0.529620    0.504010   1.9595   75.62 -0.2531 -0.0264  0.2267  2091.7546  0.131875 -458.924239 -458.913547 -458.912602 -458.962369  35.718 -1661.446794 -1669.846630 -1679.328918 -1548.977729
97614    gdb_97615                 CCC#CC(C=O)C#C       2.46893    0.771300    0.624110   2.7173   85.71 -0.2482 -0.0361  0.2122  1795.1422  0.131561 -384.634157 -384.623575 -384.622631 -384.673529  35.797 -1752.769434 -1761.239550 -1770.722466 -1641.591782
97615    gdb_97616                 CCC#CC(C=O)C#N       2.45755    0.793790    0.624530   4.0396   80.60 -0.2694 -0.0571  0.2124  1753.0111  0.121165 -400.738754 -400.728522 -400.727578 -400.777213  33.813 -1669.800821 -1677.601386 -1686.491306 -1564.427628
97616    gdb_97617                 OCC#CC(C=O)C#C       2.52969    0.776290    0.614170   3.8199   78.44 -0.2506 -0.0383  0.2123  1731.3431  0.107786 -420.547752 -420.537342 -420.536397 -420.585909  34.590 -1562.216286 -1569.016601 -1577.312897 -1463.391149
97617    gdb_97618                 OCC#CC(C=O)C#N       2.50383    0.771700    0.615500   2.3753   72.98 -0.2790 -0.0650  0.2140  1706.7029  0.097770 -436.654285 -436.644355 -436.643411 -436.692006  32.416 -1480.462531 -1486.674870 -1494.378798 -1387.741174
97618    gdb_97619                 CCC#CC(C=O)C=O       2.66794    0.733900    0.596100   4.3395   81.41 -0.2498 -0.0631  0.1867  1834.4455  0.131368 -421.814224 -421.803578 -421.802634 -421.853837  34.765 -1729.087244 -1737.516573 -1746.999489 -1617.804798
97619    gdb_97620               C(C#CC(C=O)C=O)O       2.96507    0.701040    0.597780   2.3850   72.83 -0.2564 -0.0504  0.2059  1772.6744  0.107949 -457.731466 -457.721176 -457.720232 -457.769841  33.310 -1540.822622 -1547.697610 -1555.994534 -1441.878258
97620    gdb_97621                  CCC#CC(CC)C#C       2.91290    0.701040    0.588150   0.6509   94.61 -0.2453  0.0409  0.2862  1970.7192  0.179092 -349.903028 -349.891750 -349.890806 -349.942212  39.528 -2057.479019 -2069.067228 -2080.922128 -1919.697496
97621    gdb_97622                  CCC#CC(CC)C#N       3.00301    0.698820    0.589720   4.0226   89.50 -0.2637  0.0219  0.2855  1944.2863  0.168854 -366.011237 -366.000333 -365.999389 -366.049552  37.442 -1976.776969 -1987.710686 -1998.972590 -1844.827514
97622    gdb_97623                  CCC#CC(CO)C#C       3.07685    0.678370    0.587090   1.6446   87.41 -0.2476  0.0335  0.2811  1925.1926  0.156110 -385.826339 -385.815509 -385.814564 -385.864313  37.863 -1873.022749 -1883.114348 -1893.782629 -1747.596877
97623    gdb_97624                  CCC#CC(CO)C#N       3.13225    0.691470    0.588240   3.6164   82.19 -0.2660  0.0155  0.2814  1885.2830  0.145664 -401.933334 -401.922789 -401.921845 -401.971465  35.940 -1791.558903 -1800.940162 -1811.016074 -1672.608924
97624    gdb_97625                  CCC#CC(NC)C#N       2.09607    0.874220    0.639210   4.7369   85.77 -0.2477  0.0085  0.2562  1771.7694  0.157755 -382.042617 -382.031895 -382.030951 -382.080018  36.651 -1847.864030 -1858.022774 -1868.691682 -1721.718406
97625    gdb_97626                  CCC#CC(OC)C#C       2.95165    0.711880    0.603130   0.8739   88.37 -0.2526  0.0154  0.2681  1903.0668  0.155045 -385.810395 -385.799405 -385.798461 -385.848642  37.770 -1863.017745 -1873.008943 -1883.677852 -1737.763184
97626    gdb_97627                  CCC#CC(OC)C#N       3.02813    0.708480    0.604110   3.5289   83.35 -0.2711 -0.0049  0.2662  1878.0983  0.144640 -401.916606 -401.905935 -401.904991 -401.954648  35.826 -1781.061932 -1790.364126 -1800.440038 -1662.056105
97627    gdb_97628                  CCC(C#C)C#CCO       2.95348    0.679000    0.580090   1.4258   87.09 -0.2543  0.0266  0.2809  1925.3951  0.155771 -385.820400 -385.809427 -385.808483 -385.858359  38.116 -1869.295973 -1879.297839 -1889.966747 -1743.860689
97628    gdb_97629                  CCC(C#N)C#CCO       3.04751    0.675920    0.580720   2.6840   81.97 -0.2724  0.0096  0.2820  1900.7247  0.145469 -401.927913 -401.917292 -401.916347 -401.965945  36.046 -1788.157177 -1797.490745 -1807.566030 -1669.145075
97629    gdb_97630                  CNC(C#N)C#CCO       3.08602    0.712360    0.596170   2.8811   78.71 -0.2570 -0.0049  0.2521  1825.4137  0.134148 -417.959885 -417.949339 -417.948395 -417.998030  35.392 -1659.615723 -1668.107175 -1677.590091 -1547.051903
97630    gdb_97631                  COC(C#C)C#CCO       2.31575    0.819260    0.633230   1.3238   80.21 -0.2635  0.0083  0.2717  1728.8228  0.131674 -421.727256 -421.716582 -421.715638 -421.764619  36.386 -1674.514042 -1682.925800 -1692.408716 -1561.819700
97631    gdb_97632                  COC(C#N)C#CCO       3.08540    0.695440    0.594940   2.1816   75.68 -0.2813 -0.0132  0.2681  1824.1481  0.121189 -437.832568 -437.822167 -437.821222 -437.870159  34.475 -1591.994098 -1599.687986 -1608.577278 -1485.820203
97632    gdb_97633                  OCC#CC(CO)C#C       3.13233    0.667560    0.577980   2.0389   79.86 -0.2561  0.0222  0.2783  1868.9441  0.132692 -421.743362 -421.732796 -421.731852 -421.781164  36.495 -1684.620702 -1693.100231 -1702.583147 -1572.201837
97633    gdb_97634                  OCC#CC(CO)C#N       3.19192    0.667560    0.578660   1.8349   74.73 -0.2746  0.0051  0.2797  1843.3746  0.122293 -437.849619 -437.839381 -437.838437 -437.886933  34.548 -1602.693754 -1610.489926 -1619.379846 -1496.346039
97634    gdb_97635                  CCC#CC(CC)C=O       2.94525    0.684300    0.576060   2.7751   90.42 -0.2412 -0.0252  0.2161  1988.8960  0.178980 -387.084628 -387.073280 -387.072336 -387.124328  38.426 -2034.758801 -2046.302456 -2058.157356 -1897.045048
97635    gdb_97636                  CCC#CC(CO)C=O       2.95131    0.684160    0.579000   3.2320   83.02 -0.2419 -0.0251  0.2168  1924.3736  0.155689 -423.005582 -422.994551 -422.993607 -423.044824  37.049 -1848.823492 -1858.788335 -1869.457243 -1723.937278
97636    gdb_97637                  CCC#CC(NC)C=O       2.02344    0.839610    0.623770   3.6156   86.97 -0.2328 -0.0256  0.2072  1834.4245  0.167791 -403.117434 -403.106151 -403.105207 -403.158890  37.681 -1906.740690 -1917.435953 -1928.697857 -1776.506217
97637    gdb_97638                  CCC#CC(OC)C=O       2.80318    0.706600    0.598220   1.9151   84.49 -0.2402 -0.0366  0.2036  1909.6237  0.154784 -422.992461 -422.981320 -422.980375 -423.031994  36.841 -1840.589946 -1850.485763 -1861.154043 -1715.886337
97638    gdb_97639                  CCC(C=O)C#CCO       2.99246    0.676880    0.569950   2.4761   82.84 -0.2505 -0.0323  0.2182  1926.8578  0.155604 -423.001607 -422.990549 -422.989605 -423.040262  37.059 -1846.329143 -1856.277044 -1866.945952 -1721.074582
97639    gdb_97640                  CNC(C=O)C#CCO       3.16977    0.698660    0.614310   1.4055   79.32 -0.2296 -0.0356  0.1939  1819.9900  0.144390 -439.035598 -439.024756 -439.023812 -439.073858  36.252 -1719.054630 -1728.248892 -1738.324804 -1599.929577
97640    gdb_97641                  COC(C=O)C#CCO       2.85619    0.694580    0.587730   2.3454   76.85 -0.2485 -0.0446  0.2039  1855.4559  0.131410 -458.908956 -458.898111 -458.897167 -458.947565  35.467 -1651.856574 -1660.160401 -1669.643317 -1539.688085
97641    gdb_97642                  OCC#CC(CO)C=O       2.94198    0.688790    0.578800   2.8936   75.48 -0.2511 -0.0329  0.2182  1844.4376  0.132308 -458.922234 -458.911493 -458.910549 -458.960561  35.674 -1660.188639 -1668.557726 -1678.040642 -1547.843192
97642    gdb_97643                   CCC#CC(CC)CC       1.74422    0.889370    0.631890   0.1769   99.10 -0.2403  0.0563  0.2965  1925.2189  0.226489 -352.351306 -352.339301 -352.338357 -352.391218  42.060 -2338.092259 -2352.778480 -2367.005364 -2174.025638
97643    gdb_97644                   CCC#CC(CC)CO       2.25044    0.733030    0.581110   1.5049   92.12 -0.2422  0.0578  0.3000  1999.0916  0.203043 -388.272182 -388.260374 -388.259430 -388.311418  40.844 -2152.108004 -2165.140111 -2178.181003 -2000.732125
97644    gdb_97645                   CCC#CC(CC)OC       2.72984    0.713130    0.593850   1.3652   92.82 -0.2467  0.0472  0.2939  1987.1258  0.202598 -388.265058 -388.253343 -388.252398 -388.303942  40.384 -2147.637630 -2160.728095 -2173.768360 -1996.040868
97645    gdb_97646                   CCC#CC(CO)CO       3.42586    0.619210    0.553800   3.3329   85.13 -0.2398  0.0526  0.2924  2044.2004  0.180463 -424.196730 -424.185599 -424.184655 -424.234792  38.849 -1968.427962 -1980.107160 -1991.962060 -1829.430326
97646    gdb_97647                   CCC#CC(CO)OC       2.70465    0.723940    0.616460   1.9938   85.78 -0.2443  0.0403  0.2845  1905.8344  0.179344 -424.183115 -424.171758 -424.170814 -424.222657  38.710 -1959.884427 -1971.421807 -1983.276707 -1821.815504
97647    gdb_97648                   CCC(CC)C#CCO       1.79400    0.895920    0.626360   1.2539   92.01 -0.2413  0.0348  0.2762  1856.8780  0.202823 -388.266011 -388.254196 -388.253252 -388.305292  40.806 -2148.235646 -2161.263360 -2174.304252 -1996.888005
97648    gdb_97649                   CCC(CO)C#CCO       2.30083    0.715790    0.574650   1.1246   84.56 -0.2507  0.0337  0.2844  1943.5585  0.179655 -424.189856 -424.178310 -424.177366 -424.228964  39.478 -1964.114465 -1975.533246 -1987.388146 -1825.773204
97649    gdb_97650                   CCC(OC)C#CCO       2.73237    0.698620    0.585480   1.0057   85.33 -0.2577  0.0292  0.2869  1937.4691  0.179157 -424.182400 -424.170935 -424.169991 -424.220868  39.055 -1959.435758 -1970.905368 -1982.760268 -1820.692891
97650    gdb_97651                   COC(CO)C#CCO       2.84482    0.695170    0.584130   1.0106   77.95 -0.2591  0.0228  0.2819  1873.2497  0.156322 -460.105984 -460.095008 -460.094063 -460.143985  37.320 -1775.150797 -1785.149526 -1795.817806 -1649.229821
97651    gdb_97652                 C(C#CC(CO)CO)O       2.58996    0.710070    0.581290   2.6402   77.36 -0.2540  0.0220  0.2760  1868.9254  0.156821 -460.112533 -460.101527 -460.100583 -460.150593  37.763 -1779.260354 -1789.240257 -1799.909165 -1653.376401
97652    gdb_97653                 CC1(CC1O)C#CCO       3.97222    0.658560    0.637920   1.2054   83.60 -0.2351  0.0323  0.2674  1805.1061  0.155909 -422.970087 -422.959436 -422.958491 -423.006943  37.542 -1826.550060 -1836.753356 -1847.421637 -1700.166610
97653    gdb_97654                 CC1CC1(C)C#CCO       3.30692    0.686610    0.657170   1.0493   91.17 -0.2318  0.0361  0.2679  1835.5503  0.179649 -387.047625 -387.036717 -387.035772 -387.084776  38.719 -2011.539085 -2023.358845 -2035.213117 -1872.225812
97654    gdb_97655                 CC1CC1(O)C#CCO       3.45836    0.688030    0.659460   1.3468   83.67 -0.2361  0.0273  0.2634  1783.7337  0.156158 -422.974625 -422.964116 -422.963172 -423.011153  37.390 -1829.397695 -1839.690098 -1850.359006 -1702.808422
97655    gdb_97656                 CC1NC1(C)C#CCO       3.35031    0.697450    0.652920   1.2052   87.21 -0.2343  0.0233  0.2576  1804.8203  0.168519 -403.095127 -403.084379 -403.083435 -403.132163  37.830 -1892.742847 -1903.773827 -1915.035731 -1759.734784
97656    gdb_97657                 CC1OC1(C)C#CCO       4.22065    0.661250    0.622610   2.5017   83.50 -0.2458  0.0255  0.2713  1841.3698  0.155119 -422.974087 -422.963290 -422.962346 -423.011451  37.315 -1829.060096 -1839.171776 -1849.840684 -1702.995420
97657    gdb_97658                 CCC#CC1(C)CC1C       2.75041    0.807140    0.690420   0.0623   97.41 -0.2228  0.0578  0.2805  1781.7257  0.203329 -351.134353 -351.123296 -351.122352 -351.171567  39.924 -2202.294919 -2215.798912 -2228.839804 -2049.906241
97658    gdb_97659                 CCC#CC1(C)CC1O       2.77118    0.828830    0.711840   1.8718   90.03 -0.2343  0.0430  0.2773  1699.1359  0.179483 -387.057250 -387.046392 -387.045448 -387.094971  38.771 -2017.578859 -2029.429994 -2041.284894 -1878.623267
97659    gdb_97660                 CCC#CC1(C)CN1C       2.91196    0.811690    0.701820   1.4359   94.21 -0.2167  0.0439  0.2606  1736.2408  0.191358 -367.167504 -367.156543 -367.155599 -367.205578  39.028 -2074.493298 -2087.168353 -2099.616249 -1929.021652
97660    gdb_97661                 CCC#CC1(C)NC1C       2.82542    0.803690    0.684840   1.4090   93.77 -0.2292  0.0518  0.2809  1769.9662  0.191912 -367.176106 -367.165213 -367.164269 -367.212992  39.068 -2079.891131 -2092.608856 -2105.056752 -1933.674004
97661    gdb_97662                 CCC#CC1(C)OC1C       2.86624    0.807450    0.684400   1.9940   89.90 -0.2410  0.0368  0.2779  1749.1685  0.178953 -387.061892 -387.051039 -387.050095 -387.098770  38.469 -2020.491756 -2032.346029 -2044.200929 -1881.007173
97662    gdb_97663                 CCC#CC1(O)CC1C       2.86702    0.797710    0.689310   1.5680   90.18 -0.2255  0.0402  0.2657  1746.1956  0.179635 -387.056616 -387.045889 -387.044945 -387.093422  38.705 -2017.181019 -2029.114357 -2040.969257 -1877.651255
97663    gdb_97664                 CCC#CC1(O)CC1O       2.81743    0.805080    0.715140   1.9305   82.73 -0.2276  0.0371  0.2647  1672.3957  0.155769 -422.978161 -422.967592 -422.966648 -423.015238  37.589 -1831.616567 -1841.871319 -1852.540227 -1705.371797
97664    gdb_97665                 CN1CC1(C)C#CCO       3.47237    0.688360    0.674400   2.2417   87.23 -0.2304  0.0272  0.2577  1787.2135  0.168028 -403.080265 -403.069623 -403.068679 -403.117117  37.646 -1883.416808 -1894.514304 -1905.776208 -1750.293283
97665    gdb_97666                 OCC#CC1(O)CC1O       2.81313    0.811200    0.719650   2.6718   75.36 -0.2487  0.0163  0.2650  1592.6867  0.132050 -458.895308 -458.884889 -458.883945 -458.932005  36.386 -1643.292331 -1651.863477 -1661.346393 -1529.924045
97666    gdb_97667                 CC1(CCC1)C#CCO       3.35995    0.740350    0.677420   1.1567   89.45 -0.2369  0.0368  0.2737  1749.6481  0.180826 -387.046497 -387.036188 -387.035244 -387.083565  37.028 -2010.831255 -2023.026893 -2034.881793 -1871.465899
97667    gdb_97668                 CC1(CCO1)C#CCO       3.19613    0.789010    0.707640   1.3061   81.36 -0.2484  0.0260  0.2744  1649.4808  0.157010 -422.972402 -422.962324 -422.961380 -423.009136  35.320 -1828.002743 -1838.565602 -1849.234510 -1701.542737
97668    gdb_97669                 CC1(COC1)C#CCO       3.38107    0.745500    0.675880   3.0797   81.65 -0.2478  0.0280  0.2758  1700.3457  0.157058 -422.964280 -422.954182 -422.953238 -423.001249  35.190 -1822.906115 -1833.456424 -1844.125332 -1696.593573
97669    gdb_97670                 CCC#CC1(CCC1)C       3.77579    0.713060    0.671470   0.0837   96.47 -0.2352  0.0597  0.2949  1833.3790  0.204440 -351.131742 -351.121223 -351.120278 -351.169536  38.303 -2200.656493 -2214.498086 -2227.538351 -2048.631770
97670    gdb_97671                 CCC#CC1(C)CCO1       3.56975    0.755720    0.697420   1.7527   88.95 -0.2410  0.0371  0.2781  1741.3143  0.180327 -387.054915 -387.044513 -387.043569 -387.092855  36.705 -2016.113626 -2028.250905 -2040.105805 -1877.295457
97671    gdb_97672                 CCC#CC1(COC1)C       3.56721    0.717630    0.689510   2.0225   88.63 -0.2464  0.0458  0.2922  1769.2303  0.180724 -387.049900 -387.039580 -387.038636 -387.087566  36.446 -2012.966668 -2025.155403 -2037.010303 -1873.976562
97672    gdb_97673                 CCC#CC1(CCC1)O       3.04860    0.791200    0.733580   1.8274   88.61 -0.2410  0.0398  0.2809  1691.0880  0.180666 -387.058225 -387.047923 -387.046978 -387.095694  37.191 -2018.190681 -2030.390711 -2042.244983 -1879.076956
97673    gdb_97674                 CCC#CC1(COC1)O       3.29236    0.759680    0.709730   3.1766   81.40 -0.2468  0.0289  0.2757  1687.7046  0.156741 -422.974267 -422.964068 -422.963124 -423.012163  35.422 -1829.173047 -1839.659978 -1850.328886 -1703.442206
97674    gdb_97675               C1C(CO1)(C#CCO)N       3.92815    0.709640    0.663670   3.2374   78.24 -0.2444  0.0202  0.2646  1702.7852  0.146087 -439.007857 -438.997765 -438.996821 -439.045206  34.728 -1701.646903 -1711.311797 -1721.387709 -1581.950189
97675    gdb_97676               C1CC(C1)(C#CCO)O       3.08398    0.784920    0.723040   0.9417   81.24 -0.2518  0.0267  0.2784  1634.8245  0.157324 -422.975386 -422.965386 -422.964441 -423.011647  35.830 -1829.875230 -1840.487035 -1851.155315 -1703.118412
97676    gdb_97677               C1C(CO1)(C#CCO)O       3.49914    0.735560    0.696320   3.3982   74.48 -0.2490  0.0145  0.2635  1646.8041  0.133122 -458.888461 -458.878513 -458.877569 -458.925191  34.129 -1638.995777 -1647.862479 -1657.345395 -1525.648199
97677    gdb_97678                 CCC#CC1(CC1)CC       2.44827    0.845820    0.706230   0.0810   96.73 -0.2251  0.0575  0.2827  1753.3846  0.203850 -351.131322 -351.120425 -351.119481 -351.170133  39.214 -2200.392939 -2213.997334 -2227.038226 -2049.006393
97678    gdb_97679                 CCC#CC1(CC)CN1       2.49599    0.849670    0.710750   1.7567   93.25 -0.2263  0.0432  0.2695  1722.8443  0.192778 -367.173076 -367.162360 -367.161415 -367.210595  38.235 -2077.989778 -2090.818572 -2103.265841 -1932.169864
97679    gdb_97680                 CCC#CC1(CC)CO1       2.56726    0.858480    0.701910   1.9433   89.15 -0.2438  0.0348  0.2786  1704.8102  0.179799 -387.053422 -387.042796 -387.041852 -387.090626  37.542 -2015.176755 -2027.173472 -2039.028372 -1875.896740
97680    gdb_97681                 CCC#CC1(CC1)OC       2.71558    0.831380    0.718960   1.3927   89.85 -0.2285  0.0457  0.2743  1697.5281  0.179761 -387.043554 -387.032968 -387.032024 -387.080935  37.632 -2008.984496 -2021.006314 -2032.861214 -1869.815550
97681    gdb_97682                 CCC#CC1(CC1)CO       2.51472    0.841240    0.715800   1.7942   89.72 -0.2358  0.0478  0.2836  1700.4706  0.180787 -387.053696 -387.043180 -387.042235 -387.090589  37.680 -2015.348692 -2027.414436 -2039.268708 -1875.873522
97682    gdb_97683                 CCC#CC1(CO)CN1       2.61554    0.830460    0.708020   2.3329   86.08 -0.2333  0.0382  0.2715  1690.6921  0.169699 -403.094625 -403.084253 -403.083309 -403.132652  36.588 -1892.427837 -1903.694761 -1914.956665 -1760.041636
97683    gdb_97684                 CCC#CC1(CO)CO1       2.64757    0.843390    0.707530   1.7350   82.21 -0.2479  0.0273  0.2751  1666.2970  0.156580 -422.973745 -422.963413 -422.962468 -423.011905  35.993 -1828.845488 -1839.248959 -1849.917240 -1703.280309
97684    gdb_97685                 CCC1(CC1)C#CCO       2.50696    0.821270    0.697020   1.2591   89.93 -0.2356  0.0344  0.2700  1714.0007  0.180218 -387.046308 -387.035631 -387.034687 -387.083517  37.947 -2010.712656 -2022.677370 -2034.532270 -1871.435778
97685    gdb_97686                 CCC1(CN1)C#CCO       2.65191    0.800390    0.676760   2.0780   85.50 -0.2427  0.0269  0.2696  1719.8925  0.169207 -403.087249 -403.076806 -403.075862 -403.124355  36.883 -1887.799331 -1899.021702 -1910.283606 -1754.835194
97686    gdb_97687                 CCC1(CO1)C#CCO       2.74069    0.800430    0.672540   0.8583   81.66 -0.2560  0.0185  0.2744  1702.5656  0.156315 -422.970593 -422.960182 -422.959238 -423.008288  36.201 -1826.867579 -1837.221478 -1847.890386 -1701.010609
97687    gdb_97688                 COC1(CC1)C#CCO       2.76551    0.818120    0.709540   1.7066   82.54 -0.2404  0.0279  0.2684  1645.5772  0.156360 -422.961286 -422.950982 -422.950038 -422.997839  36.289 -1821.027353 -1831.448395 -1842.117303 -1694.453768
97688    gdb_97689                 C1CC1(CO)C#CCO       2.55877    0.837480    0.706330   2.3066   82.38 -0.2479  0.0254  0.2732  1642.7310  0.157352 -422.971555 -422.961292 -422.960348 -423.008347  36.315 -1827.471243 -1837.918013 -1848.586921 -1701.047632
97689    gdb_97690                 OCC#CC1(CO)CN1       2.67920    0.834310    0.690490   2.5436   78.59 -0.2416  0.0217  0.2632  1633.8085  0.146320 -439.011671 -439.001584 -439.000640 -439.048726  35.214 -1704.040223 -1713.708254 -1723.784166 -1584.159021
97690    gdb_97691                 OCC#CC1(CO)CO1       2.72381    0.837810    0.691690   1.8684   74.63 -0.2562  0.0172  0.2734  1613.1937  0.133243 -458.890747 -458.880726 -458.879782 -458.927889  34.593 -1640.430263 -1649.251157 -1658.734073 -1527.341218
97691    gdb_97692                CCC#CC1(CC1)C#C       2.90211    0.796590    0.693210   0.9091   93.25 -0.2268  0.0354  0.2622  1712.8492  0.156446 -348.685193 -348.675057 -348.674113 -348.721286  36.779 -1921.128216 -1931.655935 -1942.324843 -1794.778024
97692    gdb_97693                CCC#CC1(CC1)C#N       2.91854    0.799060    0.694980   4.4098   87.83 -0.2495  0.0156  0.2651  1684.7948  0.146247 -364.792888 -364.783117 -364.782173 -364.828945  34.585 -1840.103627 -1849.971206 -1860.047118 -1720.108218
97693    gdb_97694                CCC#CC1(CN1)C#C       2.93818    0.800910    0.693670   2.2909   89.85 -0.2328  0.0181  0.2510  1687.0272  0.145072 -364.722820 -364.712790 -364.711846 -364.760013  35.794 -1796.135326 -1805.840380 -1815.916292 -1676.852768
97694    gdb_97695                CCC#CC1(CN1)C#N       2.97321    0.799390    0.695080   5.4874   84.46 -0.2548 -0.0024  0.2524  1661.3736  0.134807 -380.828871 -380.819208 -380.818264 -380.865707  33.675 -1714.079112 -1723.125281 -1732.608197 -1600.949907
97695    gdb_97696                CCC#CC1(CO1)C#C       2.87173    0.823210    0.695350   2.0137   86.01 -0.2503  0.0021  0.2524  1660.0501  0.132141 -384.602376 -384.592444 -384.591500 -384.639845  35.033 -1732.826570 -1741.704568 -1751.187484 -1620.454769
97696    gdb_97697                CCC#CC1(CO1)C#N       2.92495    0.822640    0.696000   4.3884   80.86 -0.2711 -0.0197  0.2513  1634.3703  0.121823 -400.706548 -400.696972 -400.696027 -400.743766  32.956 -1649.591267 -1657.803477 -1666.692769 -1543.439334
97697    gdb_97698                C#CC1(CC1)C#CCO       2.95917    0.786370    0.684290   1.4267   85.86 -0.2376  0.0228  0.2604  1657.6567  0.133033 -384.603117 -384.593235 -384.592291 -384.639173  35.395 -1733.291555 -1742.200927 -1751.683843 -1620.033083
97698    gdb_97699                C1CC1(C#CCO)C#N       3.01021    0.783080    0.684260   2.9589   80.40 -0.2621  0.0052  0.2674  1633.6146  0.122872 -400.710025 -400.700544 -400.699600 -400.745807  33.182 -1651.773115 -1660.044939 -1668.934859 -1544.720080
97699    gdb_97700                OCC#CC1(CN1)C#C       3.01448    0.788720    0.683250   0.9205   82.50 -0.2426  0.0052  0.2478  1633.7703  0.121735 -400.640074 -400.630360 -400.629416 -400.676179  34.384 -1607.878233 -1616.003847 -1624.893767 -1501.027883
97700    gdb_97701                OCC#CC1(CN1)C#N       3.05651    0.785950    0.683680   3.6361   77.08 -0.2656 -0.0143  0.2513  1609.6250  0.111467 -416.745359 -416.736026 -416.735082 -416.781146  32.262 -1525.341347 -1532.816862 -1541.113786 -1424.668823
97701    gdb_97702                OCC#CC1(CO1)C#C       3.09046    0.784470    0.679460   2.2570   78.45 -0.2614 -0.0098  0.2516  1623.2941  0.108811 -420.518885 -420.509280 -420.508336 -420.554843  33.630 -1544.101984 -1551.407443 -1559.704367 -1443.896954
97702    gdb_97703                OCC#CC1(CO1)C#N       3.13230    0.781570    0.680300   2.8609   73.23 -0.2830 -0.0312  0.2518  1599.1628  0.098459 -436.622252 -436.612995 -436.612050 -436.658178  31.561 -1460.361535 -1466.996188 -1474.699488 -1366.513799
97703    gdb_97704                CCC#CC1(CC1)C=O       2.66957    0.857760    0.714200   2.9497   87.91 -0.2386 -0.0164  0.2222  1656.4388  0.156721 -385.869072 -385.859033 -385.858089 -385.907151  35.298 -1899.838091 -1910.426050 -1921.094958 -1774.478108
97704    gdb_97705                CCC#CC1(CN1)C=O       2.70934    0.874950    0.711430   3.2278   84.06 -0.2401 -0.0251  0.2150  1624.5733  0.145424 -401.907072 -401.897146 -401.896202 -401.944250  34.444 -1775.079261 -1784.848949 -1794.924861 -1655.531267
97705    gdb_97706                CCC#CC1(CO1)C=O       2.74697    0.865790    0.712610   2.3099   80.40 -0.2533 -0.0395  0.2138  1613.4056  0.132427 -421.785076 -421.775267 -421.774323 -421.822028  33.722 -1710.796612 -1719.751165 -1729.234081 -1597.844364
97706    gdb_97707                C1CC1(C=O)C#CCO       2.71042    0.837300    0.705650   2.9078   80.42 -0.2514 -0.0232  0.2281  1608.0460  0.133400 -421.786839 -421.777116 -421.776172 -421.823273  33.908 -1711.902910 -1720.911430 -1730.394346 -1598.625613
97707    gdb_97708                OCC#CC1(CN1)C=O       2.74796    0.834010    0.702180   2.0357   76.64 -0.2513 -0.0319  0.2194  1589.9398  0.122002 -437.824360 -437.814722 -437.813778 -437.861097  33.070 -1586.843504 -1595.016181 -1603.906101 -1480.133716
97708    gdb_97709                OCC#CC1(CO1)C=O       2.80534    0.827570    0.697400   1.7262   72.77 -0.2638 -0.0464  0.2174  1581.1322  0.109050 -457.701519 -457.691998 -457.691054 -457.737974  32.334 -1522.030610 -1529.388153 -1537.685077 -1421.881428
97709    gdb_97710               CCC#CC12CC(C1)C2       4.82768    0.695060    0.679000   0.2689   95.72 -0.2389  0.0495  0.2884  1784.1256  0.183075 -349.888513 -349.879542 -349.878598 -349.923647  33.693 -2048.370726 -2061.406598 -2073.261498 -1908.047791
97710    gdb_97711               CCC#CC12CC(C1)O2       4.97850    0.707230    0.688930   2.0011   88.21 -0.2324  0.0247  0.2571  1726.3590  0.158168 -385.798659 -385.789776 -385.788831 -385.833614  32.834 -1855.653300 -1866.966659 -1877.634940 -1728.332978
97711    gdb_97712               CCC#CC12CN(C1)C2       5.05897    0.685080    0.669350   2.2953   91.11 -0.2370  0.0403  0.2773  1777.7416  0.171584 -365.911373 -365.902529 -365.901585 -365.946397  32.796 -1914.111410 -1926.337796 -1937.599700 -1780.096823
97712    gdb_97713               OCC#CC12CC(C1)C2       5.07052    0.680750    0.667090   1.3250   88.65 -0.2405  0.0268  0.2673  1737.0933  0.159375 -385.802841 -385.794039 -385.793095 -385.838058  32.428 -1858.277542 -1869.641730 -1880.310638 -1731.121628
97713    gdb_97714               OCC#CC12CC(C1)O2       5.15697    0.695160    0.678710   1.2993   80.64 -0.2399  0.0139  0.2539  1671.5008  0.134684 -421.715721 -421.707077 -421.706133 -421.750702  31.494 -1667.275725 -1676.961327 -1686.444243 -1553.086658
97714    gdb_97715               OCC#CC12CN(C1)C2       5.32267    0.671130    0.657700   2.8985   84.00 -0.2394  0.0182  0.2576  1730.0633  0.147855 -401.825430 -401.816746 -401.815801 -401.860573  31.546 -1723.848172 -1734.397225 -1744.472510 -1603.023196
97715    gdb_97716                 CCC#CC12CC1CC2       4.69418    0.689550    0.665800   0.1951   96.28 -0.2167  0.0446  0.2613  1812.6805  0.182243 -349.910489 -349.901032 -349.900088 -349.946464  34.882 -2062.160864 -2074.891766 -2086.746667 -1922.365664
97716    gdb_97717                 CCC#CC12CC1CO2       4.88218    0.705920    0.678680   1.7945   89.10 -0.2196  0.0248  0.2445  1745.5520  0.157946 -385.823383 -385.814192 -385.813247 -385.859331  33.371 -1871.167832 -1882.287919 -1892.956200 -1744.470627
97717    gdb_97718                 CCC#CC12CC1OC2       5.08205    0.681670    0.653970   1.8439   88.18 -0.2223  0.0374  0.2597  1777.3779  0.158043 -385.823451 -385.814240 -385.813296 -385.859656  33.355 -1871.210503 -1882.318040 -1892.986948 -1744.674568
97718    gdb_97719                 CCC#CC12CCC1N2       4.97262    0.689230    0.662960   1.4114   92.29 -0.2283  0.0384  0.2667  1795.6313  0.170787 -365.951154 -365.941847 -365.940903 -365.987622  33.966 -1939.074346 -1951.010195 -1962.272099 -1805.965882
97719    gdb_97720                 CCC#CC12CCC1O2       5.01334    0.692520    0.663880   2.0156   88.71 -0.2306  0.0276  0.2582  1773.9965  0.157825 -385.832049 -385.822817 -385.821873 -385.868153  33.453 -1876.605825 -1887.700184 -1898.369092 -1750.006512
97720    gdb_97721                 CCC#CC12CN1CC2       4.91028    0.706360    0.666270   1.5800   92.22 -0.2221  0.0281  0.2502  1774.7914  0.170545 -365.946518 -365.937203 -365.936259 -365.982639  33.975 -1936.165214 -1948.096043 -1959.357947 -1802.839005
97721    gdb_97722                 OCC#CC12CC1CC2       4.93863    0.680990    0.651970   1.9900   88.84 -0.2283  0.0269  0.2553  1756.6336  0.158887 -385.828723 -385.819548 -385.818603 -385.863985  33.526 -1874.518730 -1885.648857 -1896.317138 -1747.391054
97722    gdb_97723                 OCC#CC12CC1CO2       5.05696    0.696470    0.666770   1.6799   81.72 -0.2297  0.0116  0.2413  1688.8533  0.134587 -421.741113 -421.732233 -421.731289 -421.776027  32.000 -1683.209434 -1692.746943 -1702.229859 -1568.978323
97723    gdb_97724                 OCC#CC12CC1OC2       5.31572    0.668760    0.642980   2.1127   81.43 -0.2293  0.0206  0.2499  1727.4356  0.134411 -421.738182 -421.729206 -421.728261 -421.773357  32.079 -1681.370205 -1690.847473 -1700.329762 -1567.302874
97724    gdb_97725                 OCC#CC12CCC1N2       5.09720    0.676550    0.655820   2.2348   84.77 -0.2412  0.0177  0.2589  1738.2448  0.147474 -401.868857 -401.859851 -401.858907 -401.904323  32.581 -1751.099005 -1761.446001 -1771.521913 -1630.476715
97725    gdb_97726                 OCC#CC12CCC1O2       5.24697    0.677440    0.655910   1.7093   81.27 -0.2419  0.0068  0.2487  1719.6129  0.134454 -421.749254 -421.740321 -421.739376 -421.784497  32.080 -1688.317985 -1697.822236 -1707.304524 -1574.293324
97726    gdb_97727                 OCC#CC12CN1CC2       5.10052    0.690310    0.657670   2.8274   84.86 -0.2320  0.0117  0.2437  1721.3205  0.147152 -401.863841 -401.854806 -401.853862 -401.899193  32.620 -1747.951420 -1758.280218 -1768.356130 -1627.257594
97727    gdb_97728                  CCC#CC1=CCCC1       5.44663    0.622800    0.579550   0.2460  100.99 -0.2110 -0.0050  0.2060  1998.3812  0.182832 -349.960267 -349.950563 -349.949619 -349.997425  34.798 -2093.397007 -2105.972915 -2117.827815 -1954.344150
97728    gdb_97729                  CCC#CC1=CCOC1       5.92856    0.623860    0.572500   2.1174   93.51 -0.2195 -0.0154  0.2041  1948.5106  0.158570 -385.876254 -385.866704 -385.865759 -385.912472  33.250 -1904.344860 -1915.239672 -1925.907952 -1777.817083
97729    gdb_97730                  CCC#CC1=NCCO1       5.93933    0.657310    0.602910   0.9870   87.46 -0.2351 -0.0178  0.2173  1871.1816  0.147627 -401.943626 -401.934260 -401.933316 -401.980016  32.073 -1798.017225 -1808.138318 -1818.214230 -1677.974754
97730    gdb_97731                C1CC=C(C1)C#CCO       5.75334    0.610480    0.568910   1.2865   93.87 -0.2166 -0.0126  0.2040  1950.0992  0.159126 -385.874542 -385.865014 -385.864070 -385.911298  33.557 -1903.270565 -1914.179181 -1924.848089 -1777.080388
97731    gdb_97732                C1C=C(CO1)C#CCO       6.27970    0.611170    0.562850   2.1920   86.37 -0.2223 -0.0187  0.2036  1898.4138  0.134772 -421.790247 -421.780827 -421.779883 -421.826678  32.028 -1714.041461 -1723.240115 -1732.723031 -1600.762281
97732    gdb_97733                C1COC(=N1)C#CCO       6.18550    0.645450    0.594250   1.9525   79.60 -0.2429 -0.0265  0.2164  1814.9972  0.124201 -437.859779 -437.850682 -437.849738 -437.896068  30.703 -1609.069245 -1617.581405 -1626.471325 -1502.078333
97733    gdb_97734                 CC1C(C#CCO)N1C       3.05009    0.776760    0.725050   1.1844   86.37 -0.2208  0.0201  0.2409  1655.9531  0.168382 -403.081610 -403.070929 -403.069985 -403.118634  37.298 -1884.260807 -1895.333831 -1906.595735 -1751.245215
97734    gdb_97735                 CC1C(C)C1C#CCO       2.79123    0.790990    0.732980   1.8890   89.43 -0.2350  0.0329  0.2679  1670.4778  0.180357 -387.050710 -387.039881 -387.038937 -387.087931  38.155 -2013.474951 -2025.344283 -2037.199183 -1874.205603
97735    gdb_97736                 CC1C(O)C1C#CCO       2.85985    0.817870    0.765280   2.2569   82.09 -0.2452  0.0214  0.2666  1578.6862  0.156492 -422.974495 -422.963853 -422.962909 -423.012026  36.909 -1829.316119 -1839.525063 -1850.193971 -1703.356238
97736    gdb_97737                 CCC#CC1C(C)C1C       2.59212    0.809800    0.797820   0.2802   96.43 -0.2221  0.0532  0.2753  1673.9353  0.203662 -351.132406 -351.121280 -351.120335 -351.170564  39.520 -2201.073159 -2214.533854 -2227.574119 -2049.276849
97737    gdb_97738                 CCC#CC1C(C)C1O       2.72119    0.839610    0.814970   1.5363   89.12 -0.2337  0.0429  0.2766  1593.2022  0.180080 -387.056796 -387.046016 -387.045072 -387.093929  38.173 -2017.293970 -2029.194051 -2041.048951 -1877.969402
97738    gdb_97739                 CCC#CC1C(C)N1C       2.74178    0.813110    0.803280   1.6667   93.14 -0.2122  0.0434  0.2556  1638.0131  0.191701 -367.164018 -367.153025 -367.152081 -367.202552  38.658 -2072.305802 -2084.960776 -2097.408672 -1927.122810
97739    gdb_97740                 CCC#CC1C(O)C1O       2.88382    0.847260    0.821430   1.9226   81.97 -0.2259  0.0406  0.2665  1538.2300  0.156993 -422.979518 -422.969408 -422.968464 -423.016444  36.209 -1832.468097 -1843.010876 -1853.679784 -1706.128573
97740    gdb_97741                 OCC#CC1C(O)C1O       3.18052    0.792730    0.750740   1.8130   75.05 -0.2359  0.0186  0.2546  1555.3499  0.133596 -458.897089 -458.887253 -458.886309 -458.933118  34.902 -1644.409925 -1653.346908 -1662.829824 -1530.622463
97741    gdb_97742                 CCC#CC1C2CC1C2       5.68175    0.675590    0.655110   0.2092   94.61 -0.2354  0.0531  0.2886  1819.1897  0.183014 -349.883621 -349.874621 -349.873677 -349.921958  33.406 -2045.300952 -2058.318626 -2070.173526 -1906.987928
97742    gdb_97743                 CCC#CC1C2CC1O2       5.91261    0.666770    0.646130   2.3073   86.38 -0.2354  0.0412  0.2766  1787.4889  0.158338 -385.794534 -385.785688 -385.784744 -385.829621  32.433 -1853.064825 -1864.401403 -1875.070311 -1725.827335
97743    gdb_97744                 CCC#CC1C2CN1C2       5.85414    0.683430    0.664700   1.7336   91.39 -0.2248  0.0335  0.2583  1780.3579  0.171338 -365.906389 -365.897543 -365.896599 -365.941586  32.646 -1910.983906 -1923.209036 -1934.470940 -1777.077878
97744    gdb_97745                 OCC#CC1C2CC1C2       5.20158    0.703410    0.680030   1.2185   87.23 -0.2404  0.0289  0.2693  1697.6955  0.159329 -385.798178 -385.789375 -385.788431 -385.834160  32.156 -1855.351468 -1866.715028 -1877.383936 -1728.675598
97745    gdb_97746                 OCC#CC1C2CC1O2       5.17702    0.715760    0.676960   2.8030   78.93 -0.2392  0.0248  0.2640  1641.0547  0.134546 -421.709063 -421.700354 -421.699410 -421.744933  31.198 -1663.097770 -1672.742584 -1682.225500 -1549.466558
97746    gdb_97747                 OCC#CC1C2CN1C2       5.98308    0.674490    0.659950   1.7530   83.68 -0.2322  0.0187  0.2509  1715.0676  0.147953 -401.823684 -401.815119 -401.814175 -401.858528  31.271 -1722.752541 -1733.376268 -1743.452180 -1601.739940
97747    gdb_97748                 CCC#CC1C2CCC12       3.63960    0.805500    0.766670   0.2293   92.57 -0.2266  0.0553  0.2819  1623.9329  0.182543 -349.905788 -349.896462 -349.895518 -349.941791  34.369 -2059.210944 -2072.024050 -2083.878950 -1919.433314
97748    gdb_97749                 CCC#CC1C2CCN12       3.67141    0.834960    0.778980   2.0345   88.82 -0.2211  0.0389  0.2600  1570.2597  0.170899 -365.942535 -365.933354 -365.932409 -365.978662  33.488 -1933.665846 -1945.680761 -1956.942037 -1800.343401
97749    gdb_97750                 CCC#CC1C2COC12       3.87943    0.791570    0.759920   1.5064   85.67 -0.2224  0.0507  0.2731  1599.9667  0.158343 -385.818183 -385.809093 -385.808149 -385.854328  32.790 -1867.904785 -1879.088251 -1889.757159 -1741.331200
97750    gdb_97751                 OCC#CC1C2CCC12       3.81740    0.785200    0.752510   1.1814   85.82 -0.2366  0.0325  0.2692  1583.7660  0.158856 -385.820662 -385.811529 -385.810585 -385.856173  33.119 -1869.460380 -1880.616863 -1891.285771 -1742.488954
97751    gdb_97752                 OCC#CC1C2CCN12       3.80651    0.816860    0.770000   1.3578   81.67 -0.2299  0.0176  0.2476  1522.7245  0.147498 -401.859979 -401.851084 -401.850140 -401.895181  32.139 -1745.527980 -1755.944630 -1766.020542 -1624.740028
97752    gdb_97753                 OCC#CC1C2COC12       4.01681    0.777750    0.749910   2.8209   78.43 -0.2324  0.0277  0.2601  1548.1700  0.134989 -421.735966 -421.727171 -421.726227 -421.771081  31.444 -1679.979645 -1689.570493 -1699.053409 -1565.874663
97753    gdb_97754                CCC#CC1CC(=N)O1       4.28227    0.660860    0.637390   3.2338   84.72 -0.2583  0.0169  0.2752  1818.9559  0.146505 -401.925757 -401.916315 -401.915371 -401.962797  33.229 -1786.804267 -1796.877669 -1806.953581 -1667.169676
97754    gdb_97755                CCC#CC1CC(=O)C1       6.72696    0.562310    0.553130   2.9633   87.24 -0.2380 -0.0213  0.2168  2025.9281  0.157021 -385.879227 -385.869469 -385.868525 -385.915659  34.605 -1906.210445 -1916.974734 -1927.643642 -1779.816954
97755    gdb_97756                CCC#CC1CC(=O)N1       4.19421    0.652380    0.627500   4.0232   83.27 -0.2452  0.0277  0.2729  1829.0805  0.146505 -401.948926 -401.939266 -401.938322 -401.986521  33.779 -1801.343023 -1811.279628 -1821.355540 -1682.056700
97756    gdb_97757                CCC#CC1CC(=O)O1       5.69114    0.610560    0.600210   4.5888   79.85 -0.2633  0.0096  0.2729  1879.3531  0.134518 -421.830498 -421.821229 -421.820285 -421.867503  32.199 -1739.299326 -1748.592734 -1758.075650 -1626.380336
97757    gdb_97758                OCC#CC1CC(=N)O1       4.60653    0.641840    0.623860   3.9445   77.78 -0.2616  0.0087  0.2703  1782.6976  0.122784 -437.839664 -437.830431 -437.829486 -437.875627  31.992 -1596.446902 -1604.873720 -1613.763013 -1489.251422
97758    gdb_97759                C1C(CC1=O)C#CCO       7.04551    0.553110    0.543940   2.9667   79.97 -0.2406 -0.0239  0.2167  1970.6392  0.133221 -421.793546 -421.783925 -421.782981 -421.830297  33.387 -1716.111613 -1725.184138 -1734.667054 -1603.033236
97759    gdb_97760                OCC#CC1CC(=O)N1       6.00423    0.582570    0.578150   2.5223   76.22 -0.2520  0.0137  0.2657  1873.5812  0.123092 -437.865570 -437.856187 -437.855243 -437.901925  32.439 -1612.703150 -1621.035842 -1629.925762 -1505.753654
97760    gdb_97761                OCC#CC1CC(=O)O1       4.44544    0.650560    0.627650   2.9405   71.90 -0.2726  0.0028  0.2753  1740.2976  0.111151 -457.746969 -457.738037 -457.737093 -457.782674  30.811 -1550.550894 -1558.278039 -1566.574963 -1449.931081
97761    gdb_97762                 CC1CC(C1)C#CCO       6.42270    0.540310    0.535100   2.1100   90.06 -0.2434  0.0344  0.2778  2122.1073  0.181318 -387.049605 -387.039342 -387.038397 -387.087133  36.502 -2012.781553 -2025.006056 -2036.860329 -1873.704851
97762    gdb_97763                 CC1CC(O1)C#CCO       6.63574    0.566540    0.555780   1.8990   82.65 -0.2494  0.0236  0.2729  2016.8781  0.157263 -422.973683 -422.963627 -422.962683 -423.010986  34.893 -1828.806582 -1839.383246 -1850.052154 -1702.703628
97763    gdb_97764                 CCC#CC1CC(C)C1       5.42710    0.552440    0.547510   0.1469   97.81 -0.2351  0.0572  0.2923  2181.3111  0.204741 -351.133406 -351.122914 -351.121970 -351.171114  37.894 -2201.700668 -2215.559204 -2228.600096 -2049.621979
97764    gdb_97765                 CCC#CC1CC(C)O1       4.52085    0.617580    0.603700   1.6450   89.96 -0.2406  0.0334  0.2740  1983.8759  0.180659 -387.056465 -387.046171 -387.045227 -387.094620  36.263 -2017.086265 -2029.291315 -2041.146215 -1878.403011
97765    gdb_97766                 CCC#CC1CC(O)C1       5.87584    0.543440    0.540180   1.5056   89.94 -0.2382  0.0539  0.2921  2128.3733  0.181350 -387.058142 -387.047980 -387.047036 -387.095786  36.618 -2018.138597 -2030.426479 -2042.281379 -1879.134686
97766    gdb_97767                 CN1CC(C1)C#CCO       6.16711    0.546250    0.545640   1.6082   87.12 -0.2187  0.0311  0.2497  2073.3310  0.169631 -403.084324 -403.074220 -403.073276 -403.121634  35.443 -1885.963867 -1897.398963 -1908.660867 -1753.127742
97767    gdb_97768                 OCC#CC1CC(O)C1       6.12697    0.533350    0.530950   1.0409   82.39 -0.2462  0.0304  0.2766  2069.5552  0.157937 -422.975687 -422.965793 -422.964849 -423.012488  35.273 -1830.064110 -1840.742431 -1851.411339 -1703.646147
97768    gdb_97769                 CC1(C)CC1C#CCO       3.57914    0.697590    0.647950   1.9814   90.82 -0.2360  0.0324  0.2684  1812.8781  0.180010 -387.053657 -387.042988 -387.042044 -387.090329  38.450 -2015.324220 -2027.293954 -2039.148854 -1875.710370
97769    gdb_97770                 CC1(C)NC1C#CCO       3.70974    0.693880    0.642570   2.9885   87.13 -0.2394  0.0229  0.2623  1802.9771  0.168438 -403.094506 -403.083904 -403.082960 -403.131506  37.666 -1892.353163 -1903.475760 -1914.737664 -1759.322510
97770    gdb_97771                 CC1(C)OC1C#CCO       3.85861    0.698130    0.641990   2.5317   83.04 -0.2524  0.0117  0.2641  1779.3361  0.155524 -422.979098 -422.968545 -422.967601 -423.016066  37.043 -1832.204543 -1842.469335 -1853.138243 -1705.891374
97771    gdb_97772                 CC1(O)CC1C#CCO       3.65399    0.698760    0.647250   1.9098   83.14 -0.2402  0.0291  0.2693  1755.9220  0.156154 -422.977741 -422.967319 -422.966375 -423.014226  37.382 -1831.353014 -1841.700009 -1852.368917 -1704.736758
97772    gdb_97773                 CCC#CC1CC1(C)C       4.12253    0.648910    0.616610   0.1951   98.61 -0.2225  0.0538  0.2762  1968.4168  0.203359 -351.135380 -351.124419 -351.123475 -351.172274  39.818 -2202.939370 -2216.503605 -2229.544497 -2050.349889
97773    gdb_97774                 CCC#CC1CC1(C)O       4.22394    0.647510    0.614850   1.4660   90.93 -0.2266  0.0532  0.2798  1913.9602  0.179576 -387.059487 -387.048803 -387.047859 -387.096048  38.723 -2018.982597 -2030.942919 -2042.797819 -1879.299094
97774    gdb_97775                 CCC#CC1NC1(C)C       4.28823    0.644500    0.611690   1.3817   95.07 -0.2278  0.0465  0.2743  1961.2853  0.191897 -367.176898 -367.166049 -367.165105 -367.213906  38.999 -2080.388118 -2093.133453 -2105.581349 -1934.247547
97775    gdb_97776                 CCC#CC1OC1(C)C       4.46701    0.644030    0.610230   1.9648   91.03 -0.2404  0.0322  0.2726  1944.8037  0.178931 -387.062058 -387.051237 -387.050292 -387.098944  38.424 -2020.595923 -2032.470276 -2044.324548 -1881.116360
97776    gdb_97777                  CCC#CC1CC1C#C       2.77855    0.814480    0.690940   0.6419   92.30 -0.2292  0.0347  0.2639  1700.4338  0.156796 -348.687375 -348.677265 -348.676321 -348.724828  36.231 -1922.497441 -1933.041475 -1943.710383 -1797.000661
97777    gdb_97778                  CCC#CC1CC1C#N       2.50582    0.961000    0.755260   3.6137   86.32 -0.2462  0.0174  0.2637  1540.3743  0.146621 -364.795250 -364.785533 -364.784589 -364.832034  34.043 -1841.585803 -1851.487267 -1861.563179 -1722.046593
97778    gdb_97779                  CCC#CC1NC1C#C       3.03421    0.780510    0.656680   1.4417   89.26 -0.2355  0.0241  0.2596  1735.8567  0.145431 -364.722685 -364.712779 -364.711835 -364.759128  35.271 -1796.050612 -1805.833478 -1815.909390 -1676.297422
97779    gdb_97780                  CCC#CC1NC1C#N       2.53969    0.935120    0.738700   4.1278   83.19 -0.2539  0.0047  0.2587  1550.4646  0.135130 -380.828970 -380.819420 -380.818476 -380.865476  33.174 -1714.141235 -1723.258313 -1732.741229 -1600.804952
97780    gdb_97781                  CCC#CC1OC1C#C       3.17598    0.772970    0.650580   2.1328   85.18 -0.2451  0.0094  0.2545  1725.9311  0.132549 -384.604586 -384.594750 -384.593806 -384.641128  34.531 -1734.213365 -1743.151604 -1752.634520 -1621.259863
97781    gdb_97782                  CCC#CC1OC1C#N       3.14139    0.788940    0.667490   3.6360   80.19 -0.2658 -0.0124  0.2534  1672.2878  0.122183 -400.708743 -400.699251 -400.698307 -400.745408  32.490 -1650.968649 -1659.233570 -1668.123490 -1544.469704
97782    gdb_97783                  OCC#CC1CC1C#C       2.86205    0.802060    0.678090   0.8987   85.34 -0.2372  0.0212  0.2584  1652.6627  0.133133 -384.602058 -384.592162 -384.591218 -384.638486  34.967 -1732.627023 -1741.527610 -1751.010526 -1619.601984
97783    gdb_97784                  OCC#CC1CC1C#N       2.91348    0.810140    0.686030   2.9271   79.96 -0.2567  0.0058  0.2625  1613.4472  0.122932 -400.709451 -400.699936 -400.698992 -400.745634  32.805 -1651.412925 -1659.663414 -1668.553334 -1544.611521
97784    gdb_97785                  OCC#CC1NC1C#C       2.99950    0.780780    0.660960   1.9933   81.47 -0.2470  0.0089  0.2560  1659.0792  0.122040 -400.640187 -400.630542 -400.629598 -400.676755  33.871 -1607.949142 -1616.118054 -1625.007974 -1501.389329
97785    gdb_97786                  OCC#CC1NC1C#N       2.97459    0.795040    0.677700   4.0236   76.17 -0.2678 -0.0081  0.2597  1609.5264  0.111755 -416.745537 -416.736274 -416.735330 -416.781781  31.782 -1525.453044 -1532.972484 -1541.269408 -1425.067291
97786    gdb_97787                  OCC#CC1OC1C#C       3.16816    0.769460    0.650140   1.2696   77.50 -0.2559 -0.0043  0.2515  1654.7971  0.109137 -420.521499 -420.511941 -420.510997 -420.557831  33.143 -1545.742292 -1553.077245 -1561.374169 -1445.771951
97787    gdb_97788                  OCC#CC1OC1C#N       3.19652    0.777960    0.659170   2.5627   72.45 -0.2766 -0.0240  0.2526  1614.1722  0.098797 -436.624808 -436.615620 -436.614675 -436.660882  31.098 -1461.965448 -1468.643399 -1476.346699 -1368.210583
97788    gdb_97789                  CCC#CC1CC1C=O       3.24769    0.696940    0.603050   3.2214   88.28 -0.2374 -0.0189  0.2185  1868.3210  0.157090 -385.868493 -385.858506 -385.857562 -385.905253  34.976 -1899.474763 -1910.095353 -1920.764261 -1773.287096
97789    gdb_97790                  CCC#CC1CN1C=O       3.58434    0.715890    0.635570   3.6607   84.49 -0.2466 -0.0013  0.2453  1781.3690  0.145805 -401.917416 -401.907597 -401.906653 -401.954269  33.755 -1781.570215 -1791.407046 -1801.482958 -1661.818280
97790    gdb_97791                  CCC#CC1NC1C=O       2.94330    0.730110    0.641060   3.0786   84.18 -0.2419 -0.0280  0.2139  1784.1386  0.145483 -401.904960 -401.895061 -401.894117 -401.942782  34.181 -1773.753962 -1783.540593 -1793.616505 -1654.610084
97791    gdb_97792                  CCC#CC1OC1C=O       3.41453    0.697950    0.606220   3.1383   80.73 -0.2555 -0.0416  0.2139  1824.2658  0.132633 -421.785276 -421.775505 -421.774561 -421.821905  33.450 -1710.922114 -1719.900513 -1729.383429 -1597.767181
97792    gdb_97793                  OCC#CC1CC1C=O       3.02934    0.712460    0.623720   3.5351   80.60 -0.2458 -0.0248  0.2210  1759.9517  0.133663 -421.785825 -421.776107 -421.775163 -421.822415  33.618 -1711.266616 -1720.278273 -1729.761189 -1598.087210
97793    gdb_97794                  OCC#CC1CN1C=O       3.08587    0.765790    0.667470   4.0041   76.85 -0.2568 -0.0097  0.2470  1649.7718  0.122366 -437.833924 -437.824393 -437.823449 -437.870274  32.408 -1592.845000 -1601.084821 -1609.974741 -1485.892366
97794    gdb_97795                  OCC#CC1NC1C=O       3.26529    0.696720    0.606450   2.4043   76.80 -0.2513 -0.0350  0.2163  1768.7282  0.122161 -437.821771 -437.812196 -437.811252 -437.858299  32.775 -1585.218883 -1593.431094 -1602.321014 -1478.377946
97795    gdb_97796                  OCC#CC1OC1C=O       3.45578    0.688590    0.599340   1.5645   73.10 -0.2637 -0.0483  0.2154  1762.0781  0.109146 -457.701633 -457.692104 -457.691160 -457.738525  32.090 -1522.102146 -1529.454669 -1537.751593 -1422.227186
97796    gdb_97797                   CCC#CC1CC1CC       3.43720    0.643740    0.574400   0.1344   97.80 -0.2240  0.0541  0.2782  2060.2769  0.204287 -351.130811 -351.119981 -351.119037 -351.168159  38.759 -2200.072282 -2213.718720 -2226.759612 -2047.767690
97797    gdb_97798                   CCC#CC1CC1CO       3.43503    0.645750    0.579950   1.3284   90.48 -0.2284  0.0514  0.2799  1981.0535  0.180724 -387.050242 -387.039552 -387.038608 -387.088170  37.527 -2013.181276 -2025.137833 -2036.992733 -1874.355578
97798    gdb_97799                   CCC#CC1CC1OC       3.61005    0.668610    0.597670   1.1128   91.17 -0.2245  0.0552  0.2797  1958.1516  0.180115 -387.040795 -387.030180 -387.029236 -387.078135  37.144 -2007.253199 -2019.256819 -2031.111719 -1868.058525
97799    gdb_97800                   CCC#CC1CN1CC       2.97375    0.706800    0.638050   1.4839   94.17 -0.2185  0.0420  0.2605  1896.5258  0.192266 -367.164426 -367.153719 -367.152775 -367.202868  37.843 -2072.561826 -2085.396267 -2097.844163 -1927.321102
97800    gdb_97801                   CCC#CC1NC1CC       3.64726    0.635100    0.571750   1.2270   94.40 -0.2310  0.0456  0.2766  2052.5218  0.192887 -367.170938 -367.160228 -367.159284 -367.208467  37.882 -2076.648164 -2089.480723 -2101.928619 -1930.834525
97801    gdb_97802                   CCC#CC1NC1CO       3.74714    0.635510    0.576200   2.1943   86.72 -0.2362  0.0379  0.2741  1973.5880  0.169909 -403.092486 -403.082163 -403.081219 -403.129729  36.277 -1891.085595 -1902.383267 -1913.645171 -1758.207427
97802    gdb_97803                   CCC#CC1OC1CC       3.73309    0.639540    0.578510   1.9955   90.42 -0.2429  0.0309  0.2738  2017.7360  0.180046 -387.054138 -387.043515 -387.042570 -387.091556  37.162 -2015.626051 -2027.624651 -2039.478924 -1876.480323
97803    gdb_97804                   CCC#CC1OC1CO       3.85989    0.635220    0.577210   2.4784   82.84 -0.2494  0.0235  0.2729  1953.7312  0.156911 -422.974341 -422.964063 -422.963119 -423.011528  35.661 -1829.219483 -1839.656840 -1850.325748 -1703.043738
97804    gdb_97805                   CCC1CC1C#CCO       2.65197    0.734540    0.614190   1.9029   89.98 -0.2378  0.0327  0.2705  1868.8008  0.180705 -387.049248 -387.038600 -387.037656 -387.086930  37.487 -2012.557532 -2024.540444 -2036.395344 -1873.577467
97805    gdb_97806                   CCC1NC1C#CCO       2.75400    0.728510    0.612520   2.8170   86.43 -0.2431  0.0230  0.2661  1854.1255  0.169490 -403.088459 -403.078018 -403.077074 -403.125814  36.538 -1888.558617 -1899.782242 -1911.044147 -1755.750729
97806    gdb_97807                   CCC1OC1C#CCO       2.76291    0.742930    0.622530   2.3292   82.39 -0.2548  0.0108  0.2656  1810.7007  0.156580 -422.971172 -422.960791 -422.959847 -423.008769  35.804 -1827.230907 -1837.603631 -1848.272539 -1701.312441
97807    gdb_97808                   CCN1CC1C#CCO       2.95440    0.720250    0.619470   1.0888   87.14 -0.2279  0.0203  0.2482  1838.4356  0.168877 -403.081966 -403.071547 -403.070602 -403.119292  36.505 -1884.484201 -1895.721632 -1906.982908 -1751.658116
97808    gdb_97809                   COC1CC1C#CCO       2.57700    0.895900    0.712170   1.7146   82.51 -0.2303  0.0296  0.2600  1598.9297  0.156875 -422.960897 -422.950613 -422.949669 -422.998059  35.740 -1820.783252 -1831.216844 -1841.885752 -1694.591820
97809    gdb_97810                   OCC#CC1CC1CO       2.65898    0.806790    0.679910   2.3176   82.16 -0.2480  0.0231  0.2712  1674.5613  0.157869 -422.971738 -422.961588 -422.960644 -423.008616  35.818 -1827.586077 -1838.103755 -1848.772663 -1701.216432
97810    gdb_97811                   OCC#CC1NC1CO       3.55602    0.637340    0.583670   1.6420   79.09 -0.2474  0.0168  0.2641  1884.2602  0.146464 -439.009952 -438.999869 -438.998925 -439.047443  34.924 -1702.961535 -1712.632076 -1722.707988 -1583.353927
97811    gdb_97812                   OCC#CC1OC1CO       3.82196    0.629330    0.574340   0.4085   75.31 -0.2611  0.0061  0.2671  1882.9728  0.133432 -458.891251 -458.881226 -458.880282 -458.928423  34.313 -1640.746527 -1649.564911 -1659.047827 -1527.676308
97812    gdb_97813                 CCC#CC1CC2CC12       4.78751    0.691660    0.664330   0.1228   92.74 -0.2369  0.0568  0.2937  1801.6156  0.182374 -349.904353 -349.894959 -349.894015 -349.941052  34.468 -2058.310469 -2071.080904 -2082.935804 -1918.969585
97813    gdb_97814                 CCC#CC1CC2CN12       4.79816    0.714040    0.688160   1.7441   89.32 -0.2274  0.0377  0.2652  1734.4975  0.170730 -365.941585 -365.932340 -365.931396 -365.978059  33.596 -1933.069712 -1945.044467 -1956.306371 -1799.965013
97814    gdb_97815                 CCC#CC1CC2NC12       4.87220    0.693650    0.659690   1.5006   89.80 -0.2247  0.0554  0.2801  1785.5196  0.170909 -365.940945 -365.931699 -365.930755 -365.976803  33.739 -1932.668107 -1944.642233 -1955.904137 -1799.176862
97815    gdb_97816                 CCC#CC1CC2OC12       4.94826    0.697040    0.663770   1.6389   85.88 -0.2361  0.0488  0.2849  1756.4607  0.158055 -385.825251 -385.816089 -385.815145 -385.861169  33.001 -1872.340019 -1883.478304 -1894.147212 -1745.623989
97816    gdb_97817                 CCC#CC1OC2CC12       5.06241    0.702980    0.671650   1.7086   85.62 -0.2313  0.0288  0.2601  1745.9634  0.158059 -385.818061 -385.808960 -385.808016 -385.853575  33.036 -1867.828229 -1879.004792 -1889.673700 -1740.858686
97817    gdb_97818                 OCC#CC1CC2CC12       4.96637    0.679660    0.652380   1.2630   85.54 -0.2388  0.0342  0.2730  1749.4203  0.158667 -385.818966 -385.809755 -385.808811 -385.855089  33.236 -1868.396125 -1879.503662 -1890.172570 -1741.808734
97818    gdb_97819                 OCC#CC1CC2CN12       4.08600    0.751730    0.736890   2.1243   81.41 -0.2346  0.0203  0.2549  1594.9446  0.147367 -401.858802 -401.849859 -401.848915 -401.894134  32.243 -1744.789402 -1755.175931 -1765.251843 -1624.083026
97819    gdb_97820                 OCC#CC1CC2NC12       5.10473    0.675860    0.649360   3.0072   82.15 -0.2311  0.0367  0.2679  1733.4289  0.147427 -401.858896 -401.849885 -401.848940 -401.894763  32.421 -1744.848388 -1755.192246 -1765.267531 -1624.477729
97820    gdb_97821                 OCC#CC1CC2OC12       5.19718    0.680040    0.651540   2.7981   78.27 -0.2439  0.0299  0.2738  1705.2631  0.134596 -421.742815 -421.733884 -421.732940 -421.779201  31.663 -1684.277454 -1693.782960 -1703.265876 -1570.970037
97821    gdb_97822                 OCC#CC1OC2CC12       5.21892    0.691380    0.661390   1.7091   77.98 -0.2390  0.0172  0.2562  1688.0329  0.134643 -421.735393 -421.726570 -421.725626 -421.770523  31.668 -1679.620082 -1689.193360 -1698.676276 -1565.524513
97822    gdb_97823                  CCC#CC1CC=CC1       5.45563    0.633550    0.601380   0.1029   94.18 -0.2377  0.0262  0.2639  1929.6234  0.182697 -349.948869 -349.939274 -349.938330 -349.985724  34.696 -2086.244659 -2098.888966 -2110.743866 -1947.001667
97823    gdb_97824                  CCC#CC1CN=CO1       4.11919    0.726110    0.696170   2.1451   82.03 -0.2488  0.0196  0.2684  1688.6778  0.147685 -401.937676 -401.928449 -401.927505 -401.975104  31.890 -1794.283547 -1804.491863 -1814.567775 -1674.892430
97824    gdb_97825                  OCC#CC1CC=CC1       5.63541    0.623770    0.591930   1.9069   86.59 -0.2441  0.0211  0.2652  1871.0853  0.159343 -385.866526 -385.857198 -385.856254 -385.902970  33.336 -1898.240453 -1909.274571 -1919.943479 -1771.854493
97825    gdb_97826                  OCC#CC1CN=CO1       4.27275    0.713380    0.684780   1.2963   74.66 -0.2567  0.0125  0.2692  1638.9796  0.124300 -437.854624 -437.845709 -437.844764 -437.890675  30.527 -1605.834437 -1614.460803 -1623.350095 -1498.694177
97826    gdb_97827                  CCC#CC1CCC1=O       3.90033    0.693800    0.627030   2.5242   87.60 -0.2297 -0.0207  0.2090  1835.9486  0.157226 -385.878449 -385.868628 -385.867684 -385.915751  34.469 -1905.722243 -1916.446999 -1927.115907 -1779.874685
97827    gdb_97828                  CCC#CC1CNC1=O       3.93615    0.700000    0.635450   3.4915   83.91 -0.2344  0.0291  0.2635  1791.4985  0.146816 -401.947705 -401.938022 -401.937078 -401.984228  33.623 -1800.576835 -1810.499007 -1820.574919 -1680.617822
97828    gdb_97829                  CCC#CC1COC1=N       3.94039    0.704170    0.637300   2.4996   83.44 -0.2515  0.0220  0.2735  1785.6524  0.146780 -401.922000 -401.912511 -401.911566 -401.959528  33.081 -1784.446716 -1794.490625 -1804.565909 -1665.118349
97829    gdb_97830                  CCC#CC1COC1=O       3.98061    0.703290    0.637480   4.0371   78.73 -0.2527  0.0050  0.2577  1764.7273  0.134872 -421.827190 -421.817890 -421.816945 -421.863847  32.027 -1737.223526 -1746.497482 -1755.979770 -1624.086163
97830    gdb_97831                  CCC#CC1NCC1=O       3.96009    0.694970    0.628170   2.3004   84.27 -0.2347 -0.0272  0.2074  1814.0694  0.145886 -401.912590 -401.902961 -401.902017 -401.949082  33.673 -1778.541856 -1788.497914 -1798.573826 -1658.563390
97831    gdb_97832                  CCC#CC1OCC1=O       3.92308    0.708550    0.641090   1.2735   80.59 -0.2440 -0.0357  0.2083  1766.9761  0.133191 -421.792253 -421.782718 -421.781774 -421.829102  32.734 -1715.300244 -1724.426735 -1733.909651 -1602.283363
97832    gdb_97833                  OCC#CC1CCC1=O       4.00316    0.681620    0.616470   2.3133   80.02 -0.2386 -0.0272  0.2114  1780.0842  0.133857 -421.795798 -421.786261 -421.785317 -421.832609  33.096 -1717.524763 -1726.649999 -1736.132915 -1604.484037
97833    gdb_97834                  OCC#CC1CNC1=O       4.03782    0.687740    0.624690   2.9490   76.33 -0.2435  0.0168  0.2603  1735.4826  0.123390 -437.865030 -437.855599 -437.854655 -437.901986  32.249 -1612.364295 -1620.666867 -1629.556787 -1505.791932
97834    gdb_97835                  OCC#CC1COC1=N       4.04896    0.691870    0.627110   1.6526   75.87 -0.2600  0.0128  0.2728  1729.6391  0.123454 -437.839037 -437.829863 -437.828919 -437.875257  31.680 -1596.053454 -1604.517295 -1613.407215 -1489.019244
97835    gdb_97836                  OCC#CC1COC1=O       4.28584    0.680380    0.618670   3.4655   71.67 -0.2608 -0.0020  0.2588  1726.9668  0.111131 -457.741249 -457.732134 -457.731189 -457.777510  30.797 -1546.961542 -1554.573854 -1562.870150 -1446.690624
97836    gdb_97837                  OCC#CC1NCC1=O       4.07985    0.684180    0.615590   3.3811   76.84 -0.2452 -0.0339  0.2114  1758.2802  0.122463 -437.829719 -437.820358 -437.819414 -437.866026  32.311 -1590.206325 -1598.552822 -1607.442742 -1483.226708
97837    gdb_97838                  OCC#CC1OCC1=O       4.01678    0.696560    0.630380   1.8090   73.12 -0.2545 -0.0427  0.2119  1710.8824  0.109780 -457.708993 -457.699758 -457.698813 -457.745128  31.364 -1526.720612 -1534.257622 -1542.553919 -1426.370628
97838    gdb_97839                   CC1CCC1C#CCO       3.87139    0.685910    0.631990   1.3347   89.32 -0.2374  0.0351  0.2725  1828.9365  0.181135 -387.046309 -387.036018 -387.035074 -387.083188  36.598 -2010.713284 -2022.920216 -2034.775116 -1871.229328
97839    gdb_97840                   CC1COC1C#CCO       3.64339    0.723780    0.648090   1.7112   81.42 -0.2495  0.0198  0.2693  1743.7647  0.157432 -422.968314 -422.958220 -422.957276 -423.005765  34.749 -1825.437486 -1835.990305 -1846.659213 -1699.427404
97840    gdb_97841                   CC1OCC1C#CCO       3.83782    0.700240    0.639960   1.9367   81.50 -0.2472  0.0259  0.2731  1759.2960  0.157096 -422.969180 -422.958988 -422.958043 -423.006628  34.947 -1825.980909 -1836.472232 -1847.140512 -1699.968944
97841    gdb_97842                   CCC#CC1CCC1C       3.76334    0.696820    0.641610   0.0839   96.46 -0.2353  0.0563  0.2916  1883.6047  0.204786 -351.131654 -351.121148 -351.120204 -351.170129  37.842 -2200.601272 -2214.451023 -2227.491915 -2049.003883
97842    gdb_97843                   CCC#CC1CCC1O       3.27772    0.778760    0.695560   1.7741   88.75 -0.2422  0.0435  0.2856  1724.3917  0.181624 -387.059998 -387.049967 -387.049023 -387.096707  36.330 -2019.303254 -2031.673339 -2043.528239 -1879.712622
97843    gdb_97844                   CCC#CC1COC1C       3.72274    0.716400    0.643870   1.9135   88.72 -0.2449  0.0438  0.2887  1817.9444  0.180874 -387.054659 -387.044307 -387.043363 -387.092413  36.158 -2015.952984 -2028.121638 -2039.976538 -1877.018098
97844    gdb_97845                   CCC#CC1OCC1C       3.56868    0.735280    0.657930   1.9006   89.03 -0.2411  0.0304  0.2716  1801.6542  0.180793 -387.050885 -387.040481 -387.039537 -387.089517  36.120 -2013.584765 -2025.720789 -2037.575689 -1875.200832
97845    gdb_97846                   CCC#CC1OCC1O       3.54645    0.750920    0.670140   2.1468   82.27 -0.2402  0.0303  0.2705  1738.1896  0.157069 -422.971386 -422.961213 -422.960269 -423.008711  35.041 -1827.365194 -1837.868439 -1848.537348 -1701.276045
97846    gdb_97847                   CN1CCC1C#CCO       3.41561    0.695990    0.641140   2.2161   86.79 -0.2204  0.0325  0.2529  1815.5878  0.169456 -403.084422 -403.074294 -403.073350 -403.121498  35.573 -1886.025363 -1897.445399 -1908.707303 -1753.042400
97847    gdb_97848                   OCC#CC1CCC1O       2.87119    0.824120    0.766810   2.4112   80.87 -0.2496  0.0229  0.2725  1573.5087  0.158233 -422.977349 -422.967603 -422.966659 -423.013842  34.963 -1831.107030 -1841.878222 -1852.547130 -1704.495794
97848    gdb_97849                   OCC#CC1NCC1O       4.10211    0.696340    0.632450   2.5210   78.69 -0.2400  0.0218  0.2618  1752.7349  0.146580 -439.011852 -439.002016 -439.001072 -439.048620  34.396 -1704.153802 -1713.979338 -1724.055250 -1584.092505
97849    gdb_97850                   OCC#CC1OCC1O       3.63175    0.738370    0.660060   2.9260   74.66 -0.2506  0.0182  0.2688  1680.6102  0.133594 -458.888985 -458.879040 -458.878096 -458.925962  33.723 -1639.324592 -1648.193177 -1657.676093 -1526.132008
97850    gdb_97851                  CCC#CC1CCC=C1       5.36557    0.634350    0.603700   0.1293   94.86 -0.2340  0.0245  0.2585  1937.2705  0.182699 -349.948015 -349.938379 -349.937435 -349.985276  34.717 -2085.708767 -2098.327345 -2110.182245 -1946.720543
97851    gdb_97852                  CCC#CC1COC=N1       5.32435    0.666120    0.637830   1.6746   82.24 -0.2495  0.0180  0.2674  1791.2222  0.147822 -401.935534 -401.926274 -401.925330 -401.972685  31.864 -1792.939423 -1803.127031 -1813.202943 -1673.374485
97852    gdb_97853                  CCC#CC1OCC=C1       4.96603    0.679470    0.651120   1.5163   87.50 -0.2392  0.0131  0.2523  1800.2242  0.158347 -385.864185 -385.854734 -385.853790 -385.901343  33.190 -1896.771454 -1907.728389 -1918.397297 -1770.833536
97853    gdb_97854                  OCC#CC1CCC=C1       5.60455    0.623200    0.593180   1.2968   87.64 -0.2366  0.0207  0.2573  1884.4991  0.159000 -385.862703 -385.853251 -385.852306 -385.899185  33.483 -1895.841486 -1906.797793 -1917.466074 -1769.479371
97854    gdb_97855                  OCC#CC1COC=N1       5.51882    0.654450    0.627100   1.3356   74.62 -0.2571  0.0114  0.2684  1734.4448  0.124486 -437.852859 -437.843915 -437.842971 -437.889078  30.460 -1604.726883 -1613.335052 -1622.224972 -1497.692046
97855    gdb_97856                  OCC#CC1OCC=C1       5.13474    0.668110    0.640000   2.0893   79.86 -0.2460  0.0050  0.2510  1743.6545  0.135005 -421.781791 -421.772652 -421.771707 -421.817862  31.810 -1708.735245 -1718.110229 -1727.592518 -1595.230162
97856    gdb_97857                   CCC#CC1CCCC1       5.14079    0.606750    0.575140   0.0868   96.24 -0.2355  0.0612  0.2967  2050.3069  0.206532 -351.156445 -351.146201 -351.145256 -351.194919  36.332 -2216.157848 -2230.172006 -2243.212271 -2064.559831
97857    gdb_97858                   CCC#CC1CCCO1       3.67885    0.711230    0.692180   1.6166   88.14 -0.2386  0.0449  0.2835  1776.4303  0.182670 -387.074775 -387.064950 -387.064006 -387.113328  34.574 -2028.575955 -2041.075306 -2052.930206 -1890.142449
97858    gdb_97859                   CCC#CC1CCOC1       5.43375    0.608910    0.581290   1.5930   88.79 -0.2390  0.0541  0.2931  1981.1259  0.182859 -387.074892 -387.064974 -387.064029 -387.112866  34.572 -2028.649373 -2041.090367 -2052.944639 -1889.852540
97859    gdb_97860                   CCC#CC1COCO1       4.52822    0.681780    0.639280   1.9402   81.05 -0.2483  0.0319  0.2801  1798.7990  0.159000 -422.996620 -422.987134 -422.986189 -423.033483  32.823 -1843.199756 -1854.134100 -1864.802381 -1716.820698
97860    gdb_97861                   CCC#CC1OCCO1       4.20022    0.720010    0.712470   1.8632   80.18 -0.2472  0.0401  0.2873  1703.6201  0.158754 -422.996523 -422.986869 -422.985925 -423.035518  32.834 -1843.138888 -1853.967810 -1864.636718 -1718.097679
97861    gdb_97862                 C1CCC(C1)C#CCO       5.39037    0.594700    0.564740   1.3145   89.08 -0.2374  0.0367  0.2741  1999.4642  0.182796 -387.071122 -387.061020 -387.060075 -387.110043  35.093 -2026.283664 -2038.609196 -2050.463469 -1888.081082
97862    gdb_97863                   OCC#CC1CCCO1       3.38664    0.769210    0.737340   1.9505   79.80 -0.2497  0.0271  0.2767  1619.5744  0.159299 -422.992168 -422.982557 -422.981613 -423.029538  33.210 -1840.406086 -1851.261992 -1861.930900 -1714.345175
97863    gdb_97864                   OCC#CC1CCOC1       4.64397    0.633090    0.606720   2.0220   81.49 -0.2411  0.0308  0.2719  1852.6049  0.159239 -422.989398 -422.979713 -422.978769 -423.026892  33.301 -1838.667886 -1849.477356 -1860.146264 -1712.684787
97864    gdb_97865                   OCC#CC1COCO1       4.18351    0.685240    0.664340   1.7250   73.50 -0.2590  0.0213  0.2802  1700.9869  0.135508 -458.913635 -458.904397 -458.903453 -458.950292  31.499 -1654.792689 -1664.104922 -1673.587838 -1541.399302
97865    gdb_97866                 C1COC(O1)C#CCO       4.18912    0.721040    0.702320   2.4292   72.67 -0.2567  0.0165  0.2733  1636.0730  0.135379 -458.913183 -458.903826 -458.902882 -458.950586  31.484 -1654.509055 -1663.746615 -1673.229531 -1541.583790
97866    gdb_97867                   CCC#CCC#CC#C       5.61602    0.470490    0.437630   1.2415   99.67 -0.2415 -0.0135  0.2280  2432.3612  0.132653 -347.476672 -347.466230 -347.465286 -347.514111  36.132 -1790.622032 -1799.180627 -1808.663543 -1678.487429
97867    gdb_97868                   CCC#CCC#CC#N       5.58683    0.470110    0.437120   5.4023   92.32 -0.2662 -0.0410  0.2252  2391.9628  0.122514 -363.577039 -363.567000 -363.566055 -363.614297  33.821 -1704.999056 -1712.921357 -1721.810650 -1599.128248
97868    gdb_97869                   C#CC#CCC#CCO       4.57333    0.481720    0.447610   1.6260   91.92 -0.2447 -0.0159  0.2288  2316.7751  0.108908 -383.390917 -383.380653 -383.379709 -383.428438  34.888 -1600.476765 -1607.369324 -1615.666248 -1501.508555
97869    gdb_97870                 C(C#CCO)C#CC#N       4.45005    0.484100    0.449080   5.2045   84.58 -0.2682 -0.0434  0.2249  2269.8069  0.098748 -399.490971 -399.481107 -399.480163 -399.528309  32.592 -1514.657379 -1520.911761 -1528.615689 -1421.951709
97870    gdb_97871                   CCC#CCC#CC=O       6.93052    0.433170    0.410780   4.1538   89.68 -0.2600 -0.0605  0.1995  2559.4954  0.132491 -384.642902 -384.632206 -384.631262 -384.681846  34.913 -1758.257000 -1766.655581 -1776.138497 -1646.810774
97871    gdb_97872                 C(C#CCO)C#CC=O       7.08494    0.427800    0.405460   4.0210   82.12 -0.2605 -0.0631  0.1974  2492.3767  0.108694 -420.556850 -420.546273 -420.545329 -420.597222  33.686 -1567.925363 -1574.620884 -1582.917808 -1470.490158
97872    gdb_97873                    CCC#CCC#CCC       6.63281    0.422900    0.402480   0.1317   97.84 -0.2371  0.0448  0.2818  2777.3687  0.179815 -349.911794 -349.900324 -349.899380 -349.951134  38.833 -2062.979763 -2074.447490 -2086.302390 -1925.296131
97873    gdb_97874                    CCC#CCC#CCO       6.75789    0.418030    0.397550   1.5014   90.42 -0.2397  0.0275  0.2672  2706.5801  0.156036 -385.826240 -385.814894 -385.813949 -385.866869  37.602 -1872.960625 -1882.728430 -1893.396711 -1749.200790
97874    gdb_97875                  C(C#CCO)C#CCO       4.47856    0.440330    0.420450   1.4690   82.86 -0.2444  0.0293  0.2737  2523.6557  0.132281 -421.740884 -421.729741 -421.728796 -421.781026  36.367 -1683.065734 -1691.183191 -1700.665479 -1572.115240
97875    gdb_97876                 CCC#CCC(=O)C#C       5.88257    0.577060    0.550580   2.4240   86.64 -0.2496 -0.0587  0.1908  2002.7165  0.131778 -384.645001 -384.634529 -384.633584 -384.682733  35.630 -1759.574142 -1768.113284 -1777.595573 -1647.367375
97876    gdb_97877                 CCC#CCC(=O)C#N       6.80624    0.552810    0.517100   3.9303   81.35 -0.2664 -0.0878  0.1786  2055.5995  0.121052 -400.744710 -400.734485 -400.733541 -400.783108  33.870 -1673.538265 -1681.343222 -1690.233142 -1568.126793
97877    gdb_97878                 C#CC(=O)CC#CCO       6.87769    0.549460    0.521530   1.7228   79.40 -0.2506 -0.0615  0.1891  2005.9992  0.107985 -420.559275 -420.548935 -420.547991 -420.597246  34.411 -1569.447072 -1576.291313 -1584.588237 -1470.505218
97878    gdb_97879               C(C#CCO)C(=O)C#N       6.77144    0.548090    0.522940   3.9622   73.77 -0.2663 -0.0908  0.1755  1973.0752  0.097316 -436.658587 -436.648550 -436.647606 -436.696241  32.641 -1483.162075 -1489.307270 -1497.011198 -1390.398674
97879    gdb_97880                 CCC#CCC(=O)C=O       4.90265    0.605530    0.552650   1.0801   79.82 -0.2461 -0.0985  0.1477  1962.6131  0.131660 -421.821322 -421.810858 -421.809914 -421.860588  34.637 -1733.541303 -1742.084838 -1751.567754 -1622.041112
97880    gdb_97881               C(C#CCO)C(=O)C=O       5.10042    0.599440    0.548060   1.2312   72.19 -0.2546 -0.1050  0.1496  1899.2915  0.108331 -457.738518 -457.728375 -457.727431 -457.776508  33.237 -1545.247815 -1552.215048 -1560.511972 -1446.061860
97881    gdb_97882                  CCC#CCC(=N)OC       3.74482    0.621330    0.567910   2.2180   86.30 -0.2424  0.0258  0.2681  2032.0436  0.168826 -403.130387 -403.119572 -403.118628 -403.168667  36.995 -1914.868814 -1925.857751 -1937.119655 -1782.641372
97882    gdb_97883                  CCC#CCC(=O)CC       4.50707    0.581180    0.528680   2.1616   89.16 -0.2377 -0.0094  0.2284  2161.4619  0.178578 -387.095411 -387.083920 -387.082976 -387.136408  38.613 -2041.525230 -2052.979152 -2064.834052 -1904.625357
97883    gdb_97884                  CCC#CCC(=O)CO       4.80138    0.570490    0.521840   3.4821   82.28 -0.2383 -0.0109  0.2273  2111.6450  0.155013 -423.008314 -422.997146 -422.996202 -423.048265  37.322 -1850.537846 -1860.416720 -1871.085628 -1726.096536
97884    gdb_97885                  CCC#CCC(=O)NC       3.69409    0.634020    0.550190   4.0000   86.72 -0.2363  0.0382  0.2744  2033.1496  0.168922 -403.166085 -403.154984 -403.154039 -403.204603  37.533 -1937.269630 -1948.079100 -1959.340377 -1805.191536
97885    gdb_97886                  CCC#CCC(=O)OC       7.11887    0.529950    0.499890   1.4163   82.25 -0.2466  0.0157  0.2622  2218.2478  0.156099 -423.038318 -423.027328 -423.026384 -423.077413  36.386 -1869.365626 -1879.356197 -1890.025105 -1744.387169
97886    gdb_97887                  CCC(=O)CC#CCO       6.33779    0.513210    0.489660   1.3611   82.31 -0.2404 -0.0120  0.2284  2242.8390  0.154903 -423.009842 -422.998563 -422.997618 -423.049752  37.370 -1851.496680 -1861.305901 -1871.974181 -1727.029642
97887    gdb_97888                  CNC(=O)CC#CCO       2.83097    0.780280    0.618750   4.5818   78.97 -0.2395  0.0173  0.2568  1752.2548  0.145182 -439.081467 -439.070518 -439.069574 -439.120090  36.275 -1747.837841 -1756.964959 -1767.040871 -1628.940573
97888    gdb_97889                  COC(=N)CC#CCO       5.71107    0.551330    0.522320   2.0348   78.97 -0.2574  0.0254  0.2827  2083.0023  0.145067 -439.051583 -439.040906 -439.039962 -439.089512  35.851 -1729.085362 -1738.383163 -1748.459075 -1609.752603
97889    gdb_97890                  COC(=O)CC#CCO       6.68104    0.528390    0.505870   1.0595   74.91 -0.2483  0.0129  0.2612  2127.4470  0.132418 -458.952766 -458.941988 -458.941044 -458.991543  35.139 -1679.347743 -1687.693613 -1697.176529 -1567.284676
97890    gdb_97891                C(C#CCO)C(=O)CO       6.22510    0.510840    0.490470   2.4684   75.32 -0.2409 -0.0137  0.2271  2169.2333  0.131311 -458.922747 -458.911769 -458.910825 -458.961920  36.088 -1660.510551 -1668.730919 -1678.213835 -1548.695977
97891    gdb_97892                 CC(C)(C)CC#CCO       3.38765    0.669980    0.647280   1.2364   91.60 -0.2415  0.0347  0.2762  1878.1198  0.201836 -388.267889 -388.256209 -388.255265 -388.306522  41.756 -2149.414108 -2162.526536 -2175.567428 -1997.659841
97892    gdb_97893                 CC(C)(CC#CCO)O       3.80507    0.631080    0.624290   1.4099   84.69 -0.2401  0.0360  0.2760  1899.6585  0.177880 -424.195050 -424.183490 -424.182546 -424.233417  40.796 -1967.373747 -1978.783743 -1990.638643 -1828.567501
97893    gdb_97894                 CCC#CCC(C)(C)C       3.43125    0.653850    0.640990   0.1599   98.68 -0.2402  0.0574  0.2976  1971.5558  0.225501 -352.353150 -352.341274 -352.340329 -352.392422  43.011 -2339.249386 -2354.016555 -2368.242811 -2174.781159
97894    gdb_97895                 CCC#CCC(C)(C)O       3.39325    0.683760    0.660270   1.1528   91.56 -0.2389  0.0501  0.2890  1881.8654  0.201599 -388.280309 -388.268551 -388.267607 -388.319316  42.033 -2157.207770 -2170.271252 -2183.312144 -2005.688191
97895    gdb_97896                  CC(CC#CCO)C#C       5.07847    0.573970    0.532690   1.2318   87.71 -0.2520  0.0285  0.2806  2025.1799  0.155766 -385.825198 -385.814265 -385.813321 -385.863492  38.060 -1872.306761 -1882.333727 -1893.002635 -1747.081692
97896    gdb_97897                  CC(CC#CCO)C#N       5.10070    0.571500    0.531570   3.0361   82.11 -0.2680  0.0152  0.2831  1995.2735  0.145556 -401.933112 -401.922564 -401.921620 -401.970794  35.969 -1791.419596 -1800.798973 -1810.874885 -1672.187866
97897    gdb_97898                  CCC#CCC(C)C#C       5.36278    0.549180    0.514880   0.8626   95.68 -0.2451  0.0433  0.2884  2176.7585  0.179147 -349.907599 -349.896366 -349.895422 -349.946925  39.437 -2060.347363 -2071.963809 -2083.818710 -1922.654946
97898    gdb_97899                  CCC#CCC(C)C#N       5.38564    0.548700    0.514750   4.4426   90.04 -0.2586  0.0270  0.2856  2142.0221  0.168912 -366.016049 -366.005167 -366.004223 -366.055246  37.358 -1979.796543 -1990.744065 -2002.005969 -1848.400551
97899    gdb_97900                  CCC#CCC(N)C#N       5.46771    0.558600    0.522000   5.0471   86.45 -0.2575  0.0185  0.2760  2090.9364  0.158147 -382.056732 -382.046089 -382.045144 -382.094037  36.815 -1856.721320 -1866.929636 -1877.597917 -1730.515455
97900    gdb_97901                  CCC#CCC(O)C#C       5.29212    0.575390    0.540060   1.1565   88.26 -0.2433  0.0286  0.2718  2054.2653  0.155450 -385.827867 -385.816857 -385.815913 -385.866892  38.202 -1873.981582 -1883.960231 -1894.629139 -1749.215223
97901    gdb_97902                  CCC#CCC(O)C#N       5.80934    0.547220    0.515270   3.7953   83.10 -0.2591  0.0081  0.2671  2103.9168  0.145079 -401.933760 -401.923090 -401.922145 -401.973192  36.193 -1791.826222 -1801.129043 -1811.204327 -1673.692632
97902    gdb_97903                  NC(CC#CCO)C#N       5.35233    0.573190    0.537750   3.9919   78.66 -0.2626  0.0086  0.2713  1960.1448  0.134646 -417.973736 -417.963348 -417.962404 -418.011276  35.476 -1668.307350 -1676.897948 -1686.380864 -1555.363888
97903    gdb_97904                  OCC#CCC(O)C#C       5.39529    0.549590    0.521970   2.8870   80.80 -0.2509  0.0234  0.2744  2044.0682  0.132082 -421.745184 -421.734475 -421.733531 -421.782942  36.830 -1685.764023 -1694.153818 -1703.636734 -1573.317548
97904    gdb_97905                  OCC#CCC(O)C#N       5.41553    0.549180    0.524150   4.3212   75.71 -0.2600  0.0051  0.2651  2010.0843  0.121386 -437.848022 -437.837586 -437.836642 -437.885641  34.946 -1601.691622 -1609.363547 -1618.253467 -1495.535297
97905    gdb_97906                  CC(CC#CCO)C=O       4.41945    0.579470    0.533760   0.8878   81.60 -0.2490 -0.0273  0.2217  2015.9052  0.155679 -423.004879 -422.994019 -422.993075 -423.043226  36.800 -1848.382353 -1858.454500 -1869.123408 -1722.934519
97906    gdb_97907                  CCC#CCC(C)C=O       4.35101    0.545000    0.515490   2.8834   90.04 -0.2434 -0.0233  0.2202  2183.7903  0.178936 -387.084921 -387.073629 -387.072685 -387.125058  38.322 -2034.942661 -2046.521457 -2058.376357 -1897.503130
97907    gdb_97908                  CCC#CCC(O)C=O       4.00976    0.593710    0.542040   2.7329   82.07 -0.2517 -0.0381  0.2136  2043.5920  0.156092 -423.014200 -423.003636 -423.002691 -423.053292  36.330 -1854.231364 -1864.489254 -1875.157534 -1729.251024
97908    gdb_97909                  CCC#CCN(C)C=O       3.49785    0.609120    0.584170   4.0229   86.72 -0.2452  0.0259  0.2711  1995.8846  0.168913 -403.149680 -403.138797 -403.137852 -403.188667  36.806 -1926.975345 -1937.921612 -1949.182889 -1795.191552
97909    gdb_97910                  CN(CC#CCO)C=O       4.12211    0.583620    0.569370   4.0317   79.73 -0.2472  0.0187  0.2659  1953.6778  0.145110 -439.064073 -439.053376 -439.052432 -439.102158  35.608 -1736.922949 -1746.208200 -1756.284112 -1617.688082
97910    gdb_97911                  OCC#CCC(O)C=O       6.27556    0.522860    0.499370   2.2201   75.56 -0.2540 -0.0476  0.2064  2099.8327  0.132384 -458.928618 -458.918235 -458.917291 -458.966366  35.122 -1664.194656 -1672.788392 -1682.271308 -1551.485882
97911    gdb_97912                   CC(CO)CC#CCO       4.85759    0.519040    0.493040   1.4845   85.11 -0.2422  0.0366  0.2788  2220.1677  0.179141 -424.186384 -424.174786 -424.173841 -424.225932  39.577 -1961.935754 -1973.321905 -1985.176177 -1823.870596
97912    gdb_97913                   CCC#CCC(C)CC       5.07645    0.504400    0.482430   0.1040   99.89 -0.2388  0.0576  0.2963  2430.8503  0.226449 -352.350251 -352.338330 -352.337386 -352.389113  42.016 -2337.430237 -2352.169168 -2366.396052 -2172.704732
97913    gdb_97914                   CCC#CCC(C)CO       5.27371    0.503100    0.480930   1.2494   92.44 -0.2396  0.0565  0.2961  2355.3054  0.202950 -388.271567 -388.259841 -388.258897 -388.310212  40.788 -2151.722086 -2164.805649 -2177.846541 -1999.975349
97914    gdb_97915                   CCC#CCC(C)OC       3.38341    0.614830    0.541210   1.0841   92.50 -0.2361  0.0592  0.2953  2151.4999  0.202308 -388.265569 -388.253790 -388.252846 -388.304673  40.495 -2147.958287 -2161.008592 -2174.049484 -1996.499577
97915    gdb_97916                   CCC#CCC(O)CC       4.43791    0.551730    0.515020   1.2329   92.41 -0.2380  0.0548  0.2928  2253.8118  0.202631 -388.275787 -388.264020 -388.263075 -388.315611  40.923 -2154.370174 -2167.428009 -2180.468273 -2003.363271
97916    gdb_97917                   CCC#CCC(O)CO       5.98300    0.519040    0.493210   2.9653   85.29 -0.2511  0.0432  0.2943  2252.6488  0.180090 -424.202259 -424.191113 -424.190169 -424.240648  38.958 -1971.897459 -1983.567244 -1995.422144 -1833.105019
97917    gdb_97918                   CCC(C)CC#CCO       4.40823    0.535480    0.501840   1.2523   92.47 -0.2407  0.0364  0.2771  2260.7283  0.202687 -388.265135 -388.253376 -388.252432 -388.304691  40.778 -2147.685948 -2160.748803 -2173.789695 -1996.510872
97918    gdb_97919                   CCC(O)CC#CCO       5.08094    0.506060    0.490850   3.0142   85.13 -0.2458  0.0345  0.2803  2285.6005  0.179297 -424.193308 -424.181831 -424.180887 -424.232328  39.549 -1966.280626 -1977.742706 -1989.597606 -1827.884144
97919    gdb_97920                   COC(C)CC#CCO       3.13309    0.623840    0.557560   1.9357   84.75 -0.2455  0.0386  0.2841  2037.9340  0.178916 -424.183535 -424.172022 -424.171077 -424.222679  39.144 -1960.147981 -1971.587470 -1983.441742 -1821.829309
97920    gdb_97921                   OCC#CCC(O)CO       4.25221    0.555270    0.520750   2.5866   77.30 -0.2550  0.0257  0.2807  2086.6264  0.156528 -460.116230 -460.105330 -460.104386 -460.154567  37.616 -1781.580255 -1791.626674 -1802.295582 -1655.870122
97921    gdb_97922                 CC1(CC1)CC#CCO       3.63323    0.652070    0.632530   1.3287   88.33 -0.2421  0.0363  0.2784  1872.9366  0.179992 -387.044323 -387.033674 -387.032730 -387.082212  37.894 -2009.467051 -2021.449335 -2033.304235 -1870.616879
97922    gdb_97923                 CC1(CC#CCO)CN1       4.08378    0.648030    0.620860   2.0541   84.47 -0.2411  0.0363  0.2773  1851.7854  0.169188 -403.089249 -403.078867 -403.077923 -403.126721  36.817 -1889.054349 -1900.314998 -1911.576902 -1756.319880
97923    gdb_97924                 CC1(CC#CCO)CO1       4.20107    0.643370    0.619130   2.6631   80.79 -0.2507  0.0321  0.2828  1837.7041  0.156231 -422.972320 -422.961982 -422.961038 -423.009676  36.175 -1827.951287 -1838.350994 -1849.019902 -1701.881592
97924    gdb_97925                 CCC#CCC1(CC1)C       3.66259    0.653960    0.629090   0.1814   95.38 -0.2403  0.0574  0.2977  1945.7204  0.203715 -351.129639 -351.118805 -351.117861 -351.168188  39.124 -2199.336841 -2212.980770 -2226.021662 -2047.785888
97925    gdb_97926                 CCC#CCC1(C)CN1       3.36423    0.690260    0.669270   1.4175   91.67 -0.2394  0.0510  0.2903  1845.5418  0.192473 -367.171400 -367.160704 -367.159760 -367.210036  38.203 -2076.938073 -2089.779418 -2102.227314 -1931.819087
97926    gdb_97927                 CCC#CCC1(C)CO1       3.94921    0.650480    0.625240   1.5980   88.39 -0.2427  0.0529  0.2956  1910.8632  0.179651 -387.054803 -387.044188 -387.043244 -387.092609  37.523 -2016.043345 -2028.046965 -2039.901865 -1877.141090
97927    gdb_97928                 CCC#CCC1(CC1)O       4.42244    0.633810    0.616480   1.6875   88.60 -0.2432  0.0464  0.2895  1929.1817  0.180241 -387.055495 -387.045068 -387.044124 -387.092607  37.785 -2016.477581 -2028.599173 -2040.454073 -1877.139835
97928    gdb_97929                 C1CC1(CC#CCO)O       3.57562    0.694900    0.673050   2.0243   80.66 -0.2509  0.0280  0.2789  1742.4999  0.156822 -422.973027 -422.962878 -422.961933 -423.009900  36.439 -1828.394936 -1838.913242 -1849.581522 -1702.022154
97929    gdb_97930                   CC1CC1CC#CCO       5.57118    0.522570    0.507200   1.2250   89.32 -0.2392  0.0377  0.2769  2214.0923  0.180340 -387.041064 -387.030317 -387.029372 -387.079142  37.605 -2007.421999 -2019.342787 -2031.197060 -1868.690427
97930    gdb_97931                   CC1CN1CC#CCO       2.80555    0.848490    0.746720   1.0186   83.93 -0.2263  0.0297  0.2560  1588.1790  0.168956 -403.075464 -403.065095 -403.064151 -403.112359  36.517 -1880.404137 -1891.672944 -1902.934848 -1747.307596
97931    gdb_97932                   CC1NC1CC#CCO       5.89681    0.520700    0.505170   2.0020   85.73 -0.2407  0.0372  0.2778  2194.7288  0.169300 -403.087822 -403.077265 -403.076320 -403.125830  36.670 -1888.158893 -1899.309728 -1910.571005 -1755.760769
97932    gdb_97933                   CC1OC1CC#CCO       6.11939    0.523780    0.509100   2.8713   82.09 -0.2509  0.0327  0.2836  2161.6673  0.156419 -422.970624 -422.960153 -422.959209 -423.008657  35.948 -1826.887032 -1837.203280 -1847.872188 -1701.242160
97933    gdb_97934                   CCC#CCC1CC1C       5.37682    0.530410    0.506920   0.1335   96.61 -0.2375  0.0608  0.2983  2288.4090  0.204121 -351.126201 -351.115283 -351.114339 -351.163930  38.833 -2197.179465 -2210.770683 -2223.811575 -2045.113954
97934    gdb_97935                   CCC#CCC1CC1O       4.55833    0.556930    0.548200   1.4793   88.63 -0.2362  0.0652  0.3013  2115.5471  0.180478 -387.049418 -387.038816 -387.037872 -387.087857  37.532 -2012.664209 -2024.675986 -2036.530886 -1874.159167
97935    gdb_97936                   CCC#CCC1CN1C       3.18790    0.725560    0.641540   1.0438   91.95 -0.2229  0.0559  0.2788  1844.4871  0.192403 -367.157902 -367.147241 -367.146297 -367.195369  37.777 -2068.467957 -2081.331264 -2093.779160 -1922.615412
97936    gdb_97937                   CCC#CCC1NC1C       5.70313    0.528380    0.506480   1.3703   93.46 -0.2341  0.0604  0.2944  2270.7963  0.192831 -367.169835 -367.159074 -367.158130 -367.207519  37.975 -2075.956022 -2088.756578 -2101.204474 -1930.239647
97937    gdb_97938                   CCC#CCC1OC1C       5.79417    0.532400    0.512540   1.6636   89.78 -0.2426  0.0548  0.2974  2233.4659  0.179920 -387.053020 -387.042330 -387.041386 -387.090587  37.281 -2014.924496 -2026.881053 -2038.735953 -1875.872267
97938    gdb_97939                   CCC#CCN1CC1C       2.74586    0.842600    0.743740   1.6784   91.41 -0.2206  0.0466  0.2672  1659.2834  0.192296 -367.157720 -367.147061 -367.146117 -367.195063  37.910 -2068.353750 -2081.218312 -2093.666208 -1922.423395
97939    gdb_97940                   CN1CC1CC#CCO       3.25726    0.723750    0.639910   1.9242   84.46 -0.2284  0.0316  0.2599  1779.5325  0.169007 -403.075518 -403.065115 -403.064171 -403.112894  36.410 -1880.438023 -1891.685494 -1902.947398 -1747.643313
97940    gdb_97941                   OCC#CCC1CC1O       2.65114    0.967330    0.814590   2.8253   79.36 -0.2313  0.0194  0.2507  1459.5066  0.157397 -422.966132 -422.956051 -422.955106 -423.002805  35.912 -1824.068262 -1834.629238 -1845.297519 -1697.569977
97941    gdb_97942                   CCC#CCC1CCC1       4.64370    0.575140    0.542800   0.1293   95.94 -0.2379  0.0597  0.2976  2151.3987  0.205190 -351.128843 -351.118473 -351.117528 -351.166190  37.148 -2198.837344 -2212.772437 -2225.812701 -2046.532125
97942    gdb_97943                   CCC#CCC1CCO1       5.88991    0.564600    0.534160   1.5251   89.41 -0.2346  0.0539  0.2885  2134.3176  0.181265 -387.050520 -387.040289 -387.039345 -387.088305  35.455 -2013.355724 -2025.600307 -2037.455207 -1874.440292
97943    gdb_97944                   CCC#CCC1COC1       5.12630    0.567190    0.543290   1.9529   88.17 -0.2429  0.0512  0.2942  2097.2484  0.181407 -387.046639 -387.036356 -387.035412 -387.085256  35.273 -2010.920361 -2023.132314 -2034.987214 -1872.527017
97944    gdb_97945                 C1CC(C1)CC#CCO       4.80428    0.561060    0.537500   1.2409   88.88 -0.2397  0.0369  0.2766  2100.5691  0.181428 -387.043589 -387.033375 -387.032431 -387.081726  35.918 -2009.006459 -2021.261710 -2033.116610 -1870.311910
97945    gdb_97946                   OCC#CCC1CCO1       5.79557    0.561220    0.532820   2.9871   81.68 -0.2420  0.0337  0.2757  2054.4910  0.157871 -422.968192 -422.958217 -422.957272 -423.005856  34.097 -1825.360930 -1835.988423 -1846.656703 -1699.484507
97946    gdb_97947                 C1C(CO1)CC#CCO       4.92585    0.571600    0.551340   2.0387   80.96 -0.2446  0.0296  0.2742  2001.4210  0.157662 -422.961229 -422.951124 -422.950180 -422.999941  34.040 -1820.991585 -1831.537501 -1842.206409 -1695.772791
97947    gdb_97948                 C1CN(C1)CC#CCO       4.62476    0.607970    0.562280   1.9631   85.58 -0.2185  0.0347  0.2532  1979.0380  0.169977 -403.079666 -403.069716 -403.068772 -403.116738  34.738 -1883.040930 -1894.572663 -1905.834567 -1750.055458
97948    gdb_97949                    CC#CCCC#CCO       9.97144    0.388910    0.385230   1.2255   92.13 -0.2394  0.0326  0.2720  2784.7221  0.155674 -385.832471 -385.820889 -385.819945 -385.873580  37.737 -1876.870634 -1886.490347 -1897.159255 -1753.412003
97949    gdb_97950                    CCC#CCCC#CC       9.61703    0.390970    0.390500   0.0771   99.31 -0.2377  0.0518  0.2895  2854.6359  0.179390 -349.917884 -349.906106 -349.905162 -349.959955  38.968 -2066.801293 -2078.075747 -2089.930647 -1930.831388
97950    gdb_97951                  CC(=N)OCC#CCO       5.43099    0.505310    0.480750   3.3442   80.67 -0.2601  0.0201  0.2801  2248.1257  0.144480 -439.047365 -439.036638 -439.035694 -439.085240  36.013 -1726.438529 -1735.704954 -1745.780866 -1607.071884
97951    gdb_97952                  CC(=O)CCC#CCO       4.71844    0.500830    0.457860   2.2192   82.54 -0.2437 -0.0130  0.2307  2321.0727  0.154966 -423.013481 -423.002164 -423.001219 -423.054420  37.291 -1853.780185 -1863.565561 -1874.233841 -1729.958854
97952    gdb_97953                  CC(=O)NCC#CCO       4.52994    0.525990    0.500480   3.3467   80.05 -0.2430  0.0248  0.2678  2177.8058  0.144644 -439.078766 -439.067653 -439.066709 -439.118758  36.533 -1746.142939 -1755.167146 -1765.243058 -1628.104731
97953    gdb_97954                  CC(=O)OCC#CCO       5.53171    0.507240    0.483240   2.9772   76.27 -0.2579  0.0130  0.2709  2215.9889  0.132043 -458.956043 -458.945224 -458.944279 -458.995170  35.188 -1681.404090 -1689.724232 -1699.206521 -1569.560651
97954    gdb_97955                  CCC#CCCC(=O)C       5.57058    0.471770    0.453690   2.6595   89.70 -0.2370 -0.0122  0.2248  2463.4381  0.178718 -387.098642 -387.087181 -387.086237 -387.138662  38.531 -2043.552712 -2055.025459 -2066.880359 -1906.039762
97955    gdb_97956                  CCC#CCCC(=O)N       5.83422    0.473170    0.455880   3.5364   85.91 -0.2380  0.0302  0.2682  2410.0921  0.168448 -403.169707 -403.158309 -403.157365 -403.210118  38.256 -1939.542468 -1950.165568 -1961.427472 -1808.652248
97956    gdb_97957                  CCC#CCNC(=O)C       4.00945    0.532340    0.525650   3.6832   87.06 -0.2390  0.0309  0.2699  2214.7324  0.168308 -403.164121 -403.152751 -403.151806 -403.205728  37.812 -1936.037202 -1946.677873 -1957.939149 -1805.897483
97957    gdb_97958                  CCC#CCNC(=O)N       4.46044    0.541660    0.530460   3.4926   82.68 -0.2417  0.0398  0.2815  2147.8456  0.158509 -419.225067 -419.214405 -419.213461 -419.263258  37.012 -1825.677195 -1835.872961 -1846.541869 -1699.771279
97958    gdb_97959                  CCC#CCOC(C)=N       5.11124    0.520200    0.494820   1.2865   87.95 -0.2475  0.0331  0.2805  2285.7282  0.168236 -403.137336 -403.126330 -403.125386 -403.176628  37.274 -1919.229374 -1930.098457 -1941.360361 -1787.636972
97959    gdb_97960                  CCC#CCOC(=O)C       6.28090    0.504390    0.472940   2.2907   83.53 -0.2536  0.0157  0.2693  2321.7413  0.155827 -423.041646 -423.030623 -423.029679 -423.080999  36.410 -1871.453976 -1881.423839 -1892.092747 -1746.637416
97960    gdb_97961                  CCC#CCOC(=O)N       5.31335    0.522540    0.497310   2.7370   79.17 -0.2517  0.0350  0.2867  2208.9286  0.145643 -439.105787 -439.095184 -439.094240 -439.144115  36.024 -1763.098860 -1772.443096 -1782.519008 -1644.016477
97961    gdb_97962                C(CC(=O)N)C#CCO       5.08059    0.496920    0.457590   2.8082   78.74 -0.2424  0.0280  0.2704  2282.7478  0.144703 -439.084629 -439.073375 -439.072431 -439.125445  37.018 -1749.822024 -1758.757752 -1768.833664 -1632.300884
97962    gdb_97963                C(C#CCO)NC(=O)N       3.23649    0.616090    0.577190   2.9056   74.69 -0.2494  0.0291  0.2786  1923.5562  0.135022 -455.142773 -455.132377 -455.131433 -455.181030  35.674 -1637.703736 -1646.288687 -1655.771603 -1524.954174
97963    gdb_97964                C(C#CCOC(=O)N)O       5.86991    0.506990    0.483800   3.0084   72.15 -0.2576  0.0262  0.2839  2174.3132  0.121877 -475.020108 -475.009688 -475.008743 -475.058194  34.785 -1573.001283 -1580.682621 -1589.571913 -1466.881981
97964    gdb_97965          [NH3+]CC#CCCC([O-])=O       2.89626    0.845580    0.677420   5.4313   77.25 -0.2555  0.0155  0.2710  1624.4581  0.146689 -439.086043 -439.075885 -439.074941 -439.123203  35.070 -1750.709322 -1760.332800 -1770.408712 -1630.894008
97965    gdb_97966                   CC(C)CCC#CCO       4.57214    0.458940    0.445900   1.2705   92.99 -0.2398  0.0378  0.2776  2536.5072  0.202573 -388.264986 -388.253184 -388.252240 -388.304530  40.820 -2147.592449 -2160.628321 -2173.669213 -1996.409843
97966    gdb_97967                   CC(C)OCC#CCO       2.82348    0.634070    0.603490   1.2170   84.30 -0.2579  0.0297  0.2876  1970.9650  0.178931 -424.184953 -424.173610 -424.172666 -424.223768  39.113 -1961.037789 -1972.583954 -1984.438854 -1822.512667
97967    gdb_97968                   CC(O)CCC#CCO       4.77046    0.467790    0.442880   1.2388   85.26 -0.2460  0.0381  0.2842  2454.3200  0.179418 -424.195282 -424.183860 -424.182916 -424.235559  39.459 -1967.519329 -1979.015921 -1990.870821 -1829.911625
97968    gdb_97969                   CCC#CCCC(C)C       5.15825    0.457040    0.434270   0.1247  100.31 -0.2382  0.0604  0.2986  2652.6007  0.226357 -352.350134 -352.338173 -352.337229 -352.389543  42.024 -2337.356818 -2352.070649 -2366.297533 -2172.974561
97969    gdb_97970                   CCC#CCCC(C)O       4.72508    0.465970    0.452510   1.4858   92.77 -0.2372  0.0628  0.3000  2530.9178  0.202813 -388.277409 -388.265739 -388.264795 -388.317181  40.808 -2155.387993 -2168.506697 -2181.547589 -2004.348460
97970    gdb_97971                   CCC#CCOC(C)C       4.57451    0.504860    0.476390   0.8128   93.76 -0.2391  0.0447  0.2838  2429.6105  0.201925 -388.266317 -388.254512 -388.253568 -388.306461  40.590 -2148.427664 -2161.461653 -2174.502545 -1997.621563
97971    gdb_97972                   CCC#CCCC1CC1       6.70336    0.452990    0.449200   0.1574   96.69 -0.2377  0.0631  0.3008  2547.5852  0.204466 -351.126396 -351.115589 -351.114645 -351.165307  38.190 -2197.301830 -2210.962701 -2224.003593 -2045.978034
97972    gdb_97973                   CCC#CCCC1CO1       7.93918    0.449630    0.441890   1.7503   89.71 -0.2418  0.0578  0.2996  2506.5508  0.180631 -387.048777 -387.038252 -387.037307 -387.086538  36.411 -2012.261976 -2024.322071 -2036.176344 -1873.331483
97973    gdb_97974                   CCC#CCCN1CC1       7.06930    0.465040    0.461460   1.0734   93.64 -0.2336  0.0614  0.2950  2461.4527  0.192808 -367.160230 -367.149649 -367.148705 -367.198371  37.083 -2069.928798 -2082.842306 -2095.290202 -1924.499194
97974    gdb_97975                   CCC#CCOC1CC1       6.50456    0.491390    0.484560   0.8774   90.32 -0.2407  0.0435  0.2842  2359.9087  0.180006 -387.037958 -387.027411 -387.026467 -387.076438  36.720 -2005.472956 -2017.519246 -2029.374146 -1866.993642
97975    gdb_97976                   C1CC1CCC#CCO       6.57740    0.452400    0.444300   1.1713   89.58 -0.2395  0.0378  0.2772  2472.7446  0.180769 -387.041099 -387.030478 -387.029534 -387.079400  36.956 -2007.443962 -2019.443816 -2031.298716 -1868.852324
97976    gdb_97977                   OCC#CCCC1CO1       7.33059    0.450420    0.445690   1.3100   81.97 -0.2501  0.0343  0.2845  2402.0295  0.157140 -422.966547 -422.956254 -422.955310 -423.004577  35.081 -1824.328678 -1834.756622 -1845.425530 -1698.681923
97977    gdb_97978                   C1CN1CCC#CCO       6.63563    0.468740    0.458760   2.2255   86.51 -0.2356  0.0361  0.2717  2374.7244  0.169026 -403.074892 -403.064466 -403.063522 -403.113244  35.867 -1880.045202 -1891.278241 -1902.540145 -1747.862941
97978    gdb_97979                   C1CC1OCC#CCO       6.80646    0.483380    0.476610   1.8253   82.73 -0.2505  0.0314  0.2819  2298.7352  0.156640 -422.955543 -422.945306 -422.944362 -422.993068  35.354 -1817.423569 -1827.886654 -1838.555562 -1691.459922
97979    gdb_97980                    CCC#CCOC=NC       7.26392    0.433760    0.423180   2.8553   91.89 -0.2463  0.0201  0.2664  2637.5024  0.167400 -403.114826 -403.103525 -403.102580 -403.155746  37.284 -1905.104146 -1915.788115 -1927.049391 -1774.533329
97980    gdb_97981                    CN=COCC#CCO       2.61003    0.634420    0.532900   3.2847   81.86 -0.2493  0.0146  0.2639  2050.4206  0.144077 -439.030679 -439.019818 -439.018874 -439.069193  35.912 -1715.967914 -1725.150253 -1735.226165 -1597.002247
97981    gdb_97982                    CCC#CCCCC#C       5.52784    0.435800    0.420140   0.7243   95.55 -0.2423  0.0446  0.2868  2613.2112  0.179427 -349.906546 -349.895319 -349.894374 -349.945881  38.877 -2059.686596 -2071.306808 -2083.161080 -1921.999826
97982    gdb_97983                    CCC#CCCCC#N       5.54375    0.434780    0.419370   4.1350   90.36 -0.2536  0.0265  0.2801  2573.8195  0.169267 -366.015062 -366.004215 -366.003271 -366.054803  36.725 -1979.177191 -1990.146676 -2001.408580 -1848.122564
97983    gdb_97984                    CCC#CCNCC#N       3.54972    0.564310    0.514460   4.6765   85.99 -0.2509  0.0155  0.2664  2137.5419  0.158174 -382.047105 -382.036502 -382.035558 -382.088250  35.852 -1850.680291 -1860.913708 -1871.582616 -1726.884060
97984    gdb_97985                    CCC#CCOCC#C       7.18345    0.453930    0.431850   1.3171   89.77 -0.2463  0.0175  0.2638  2501.6639  0.155073 -385.812103 -385.801091 -385.800147 -385.851610  37.161 -1864.089531 -1874.066924 -1884.735832 -1739.625630
97985    gdb_97986                    CCC#CCOCC#N       4.97748    0.478410    0.453680   4.7401   84.45 -0.2593 -0.0018  0.2575  2377.3992  0.144764 -401.917985 -401.907361 -401.906417 -401.956688  35.120 -1781.927267 -1791.258953 -1801.334866 -1663.336224
97986    gdb_97987                    C#CCCCC#CCO       5.53148    0.432370    0.414870   1.5151   88.39 -0.2438  0.0333  0.2771  2549.2258  0.155709 -385.821123 -385.810081 -385.809137 -385.859941  37.640 -1869.749662 -1879.708230 -1890.377138 -1744.853408
97987    gdb_97988                  C(CC#CCO)CC#N       5.61244    0.430550    0.413660   4.3685   83.18 -0.2545  0.0235  0.2780  2512.3751  0.145556 -401.929437 -401.918785 -401.917841 -401.967994  35.492 -1789.113500 -1798.427616 -1808.503528 -1670.430841
97988    gdb_97989                  C(C#CCO)NCC#N       2.94945    0.611940    0.532830   4.7327   78.34 -0.2574  0.0106  0.2679  1988.4491  0.134844 -417.963959 -417.953692 -417.952747 -418.001709  34.478 -1662.172195 -1670.838721 -1680.321010 -1549.360509
97989    gdb_97990                    C#CCOCC#CCO       5.60553    0.462580    0.441830   1.5371   82.42 -0.2551  0.0151  0.2702  2385.9735  0.131332 -421.726587 -421.715805 -421.714861 -421.764643  35.939 -1674.094238 -1682.438225 -1691.921141 -1561.834760
97990    gdb_97991                  C(C#CCOCC#N)O       5.63539    0.461870    0.441420   4.7372   77.30 -0.2662 -0.0046  0.2616  2348.1022  0.121049 -437.831987 -437.821570 -437.820625 -437.869876  33.885 -1591.629515 -1599.313363 -1608.202656 -1485.642618
97991    gdb_97992                    CCC#CCCCC=O       6.32020    0.405010    0.397640   2.8463   90.87 -0.2455 -0.0225  0.2230  2729.3528  0.179312 -387.084130 -387.072883 -387.071939 -387.123827  37.657 -2034.446301 -2046.053335 -2057.908235 -1896.730666
97992    gdb_97993                    CCC#CCCNC=O       5.72149    0.479670    0.462330   3.6377   86.91 -0.2422  0.0272  0.2694  2377.7193  0.169428 -403.156645 -403.145724 -403.144780 -403.195681  36.795 -1931.345945 -1942.268367 -1953.530271 -1799.592901
97993    gdb_97994                    CCC#CCCOC=N      11.27989    0.405690    0.395990   3.5923   88.93 -0.2516  0.0208  0.2724  2713.4493  0.168723 -403.124504 -403.113444 -403.112499 -403.163465  36.653 -1911.177178 -1922.012376 -1933.273653 -1779.377071
97994    gdb_97995                    CCC#CCCOC=O       9.35534    0.417080    0.414610   4.3631   83.81 -0.2582  0.0052  0.2634  2585.2596  0.156563 -423.028377 -423.017631 -423.016686 -423.068085  35.556 -1863.127559 -1873.271242 -1883.939523 -1738.533765
97995    gdb_97996                    CCC#CCNCC=O       3.46862    0.535490    0.480010   2.9054   85.84 -0.2407 -0.0246  0.2161  2276.3466  0.168253 -403.118800 -403.107807 -403.106863 -403.157822  36.869 -1907.597867 -1918.475108 -1929.737012 -1775.836037
97996    gdb_97997                    CCC#CCOCC=O       9.18662    0.416480    0.402750   3.3084   83.80 -0.2525 -0.0284  0.2240  2640.5729  0.154771 -422.993263 -422.982165 -422.981221 -423.032478  36.164 -1841.093208 -1851.016008 -1861.684916 -1716.190052
97997    gdb_97998                  C(CC=O)CC#CCO       6.16597    0.402680    0.393810   2.5379   83.25 -0.2512 -0.0259  0.2253  2652.9997  0.155906 -423.001499 -422.990510 -422.989566 -423.041275  36.301 -1846.261372 -1856.252571 -1866.921479 -1721.710248
97998    gdb_97999                  C(CNC=O)C#CCO       5.80290    0.479240    0.461760   2.5026   79.70 -0.2439  0.0244  0.2682  2292.1748  0.145633 -439.071511 -439.060754 -439.059810 -439.110469  35.598 -1741.590361 -1750.837961 -1760.913873 -1622.903309
97999    gdb_98000                    OCC#CCCOC=N       7.08230    0.425920    0.409290   3.8145   81.56 -0.2545  0.0197  0.2743  2546.6111  0.144851 -439.039158 -439.028220 -439.027276 -439.079174  35.443 -1721.288562 -1730.422583 -1740.498495 -1603.265415
98000    gdb_98001                  C(COC=O)C#CCO       6.59390    0.435270    0.421290   4.8780   76.57 -0.2587  0.0044  0.2632  2449.4227  0.132854 -458.942752 -458.932205 -458.931261 -458.981739  34.321 -1673.063868 -1681.554693 -1691.037609 -1561.132578
98001    gdb_98002                  C(C=O)NCC#CCO       2.63192    0.602560    0.509620   3.5555   78.07 -0.2463 -0.0273  0.2190  2079.8502  0.144844 -439.035931 -439.025237 -439.024292 -439.074631  35.511 -1719.263591 -1728.550724 -1738.626009 -1600.414641
98002    gdb_98003                  C(C=O)OCC#CCO       6.86501    0.423540    0.411380   3.6045   76.53 -0.2580 -0.0297  0.2282  2519.8487  0.131026 -458.907669 -458.896795 -458.895851 -458.946463  34.939 -1651.048970 -1659.334599 -1668.817515 -1538.996570
98003    gdb_98004                 CC#CC#CC(=O)CO       7.47810    0.477870    0.451700   5.3124   94.83 -0.2511 -0.0682  0.1828  2325.3982  0.108680 -420.586549 -420.576052 -420.575108 -420.625566  34.127 -1586.561753 -1593.307474 -1601.604398 -1488.276273
98004    gdb_98005                 CCC(=O)C#CC#CC       7.36902    0.479170    0.453680   3.9970  102.41 -0.2480 -0.0666  0.1815  2397.5230  0.132121 -384.673254 -384.662454 -384.661509 -384.712775  35.573 -1777.303153 -1785.636473 -1795.118761 -1666.219000
98005    gdb_98006                 CC#CC#CC(=O)NC       7.59136    0.487270    0.460540   4.2457   99.73 -0.2418 -0.0459  0.1960  2339.1926  0.121736 -400.738135 -400.727375 -400.726431 -400.778086  34.900 -1669.412393 -1676.881633 -1685.771553 -1564.975443
98006    gdb_98007                 CC#CC#CC(=O)OC       8.34423    0.490530    0.466000   2.7647   95.31 -0.2487 -0.0587  0.1900  2295.1327  0.109571 -420.611863 -420.601571 -420.600627 -420.650670  33.294 -1602.446515 -1609.320877 -1617.617801 -1504.029259
98007    gdb_98008               CC(=O)C#CC(=O)CO       4.63634    0.583540    0.572800   2.9506   76.37 -0.2812 -0.0838  0.1974  1911.6667  0.108103 -457.758462 -457.748320 -457.747376 -457.795716  33.529 -1557.762855 -1564.730715 -1573.027639 -1458.115053
98008    gdb_98009               CCC(=O)C#CC(=O)C       4.45577    0.586120    0.573860   3.1324   82.82 -0.2700 -0.0699  0.2001  1984.3223  0.131417 -421.836788 -421.826146 -421.825202 -421.874699  35.218 -1743.246357 -1751.678196 -1761.161112 -1630.895891
98009    gdb_98010               CCC(=O)C#CC(=O)N       4.66384    0.594740    0.566100   3.2203   78.91 -0.2690 -0.0669  0.2021  1945.9856  0.121189 -437.907014 -437.896575 -437.895631 -437.944713  34.901 -1638.709633 -1646.379676 -1655.269596 -1532.603509
98010    gdb_98011       CNC(=[NH2+])C#CC([O-])=O       4.65215    0.607250    0.591750  15.7708   91.80 -0.2015 -0.0767  0.1249  1859.6946  0.109940 -453.917607 -453.906925 -453.905980 -453.955558  34.730 -1496.752665 -1503.381042 -1511.677339 -1397.182046
98011    gdb_98012               CC(=O)C#CC(=O)NC       4.54679    0.610700    0.573270   3.2710   80.78 -0.2670 -0.0686  0.1983  1928.1919  0.121052 -437.902249 -437.891640 -437.890696 -437.940611  34.513 -1635.719553 -1643.282919 -1652.172839 -1530.029467
98012    gdb_98013               CNC(=O)C#CC(=O)N       4.72832    0.631020    0.558690   0.3077   76.67 -0.2646 -0.0591  0.2055  1887.1327  0.110826 -453.973090 -453.962627 -453.961683 -454.011785  34.185 -1531.568746 -1538.334548 -1546.631472 -1432.464995
98013    gdb_98014               CC(=O)C#CC(=O)OC       4.74244    0.602660    0.596120   3.1568   76.16 -0.2735 -0.0667  0.2068  1883.4351  0.108780 -457.775401 -457.765217 -457.764273 -457.812705  33.021 -1568.392230 -1575.333734 -1583.630658 -1468.775803
98014    gdb_98015               COC(=O)C#CC(=O)N       4.99001    0.607170    0.591560   3.5983   72.22 -0.2721 -0.0522  0.2199  1846.1017  0.098468 -473.845641 -473.835595 -473.834651 -473.882835  32.769 -1463.864290 -1470.003211 -1477.707139 -1370.556212
98015    gdb_98016             C(C(=O)C#CC(=O)N)O       4.70963    0.600960    0.557770   3.0494   71.74 -0.2715 -0.0732  0.1983  1876.6858  0.097571 -473.820299 -473.810106 -473.809162 -473.857794  33.609 -1447.961957 -1454.008634 -1461.712562 -1354.842759
98016    gdb_98017                CC(C)C#CC(=O)CO       4.08971    0.612100    0.546420   4.5137   85.28 -0.2666 -0.0591  0.2074  2020.1476  0.155747 -423.020816 -423.010069 -423.009124 -423.059235  37.065 -1858.382964 -1868.526019 -1879.194300 -1732.980310
98017    gdb_98018                CC(O)C#CC(=O)CO       4.38621    0.588090    0.549760   3.3876   77.94 -0.2722 -0.0664  0.2059  1978.9080  0.132147 -458.941492 -458.931038 -458.930094 -458.978756  35.851 -1672.273207 -1680.822390 -1690.305306 -1559.260719
98018    gdb_98019                CCC(=O)C#CC(C)C       4.09758    0.589620    0.561070   3.4020   91.87 -0.2512 -0.0420  0.2092  2104.4824  0.178862 -387.097273 -387.085933 -387.084989 -387.136328  38.901 -2042.693652 -2054.242328 -2066.097228 -1904.575156
98019    gdb_98020                CCC(=O)C#CC(C)O       3.95151    0.607350    0.551480   2.5462   84.20 -0.2588 -0.0495  0.2093  2036.5007  0.155230 -423.018494 -423.007445 -423.006500 -423.056804  37.693 -1856.925888 -1866.879436 -1877.547716 -1731.454836
98020    gdb_98021                CC(C)C#CC(=O)NC       4.13927    0.605000    0.571140   3.8686   89.50 -0.2471 -0.0123  0.2348  2042.9366  0.168506 -403.162192 -403.150927 -403.149983 -403.201106  38.210 -1934.826738 -1945.533296 -1956.795200 -1802.997137
98021    gdb_98022                CNC(=O)C#CC(C)O       4.09609    0.623480    0.554470   2.6600   81.82 -0.2550 -0.0226  0.2324  1985.8463  0.144870 -439.083606 -439.072600 -439.071656 -439.122323  36.985 -1749.180082 -1758.271433 -1768.347345 -1630.341801
98022    gdb_98023                CC(C)C#CC(=O)OC       4.32625    0.603940    0.585870   2.2079   85.21 -0.2619 -0.0290  0.2328  1999.3075  0.156326 -423.036579 -423.025769 -423.024825 -423.074526  36.648 -1868.274388 -1878.377910 -1889.046819 -1742.575550
98023    gdb_98024                COC(=O)C#CC(C)O       4.16529    0.624980    0.574200   1.9397   77.59 -0.2719 -0.0365  0.2353  1932.2452  0.132664 -458.957689 -458.947148 -458.946204 -458.995101  35.459 -1682.436970 -1690.931560 -1700.414476 -1569.517353
98024    gdb_98025                CCC(=O)C#CC1CC1       5.64001    0.583620    0.555550   3.5794   91.55 -0.2488 -0.0405  0.2083  2042.7285  0.157002 -385.875355 -385.865247 -385.864303 -385.912496  35.036 -1903.780730 -1914.325391 -1924.994299 -1777.832143
98025    gdb_98026                CCC(=O)C#CC1CN1       5.78234    0.584160    0.555150   2.3725   88.17 -0.2536 -0.0515  0.2021  2007.5482  0.145857 -401.912793 -401.902859 -401.901914 -401.949663  34.017 -1778.669240 -1788.433908 -1798.509192 -1658.927973
98026    gdb_98027                CCC(=O)C#CC1CO1       4.84374    0.603080    0.559750   2.2321   82.78 -0.2615 -0.0562  0.2053  1959.9794  0.132835 -421.789836 -421.779988 -421.779044 -421.826814  33.315 -1713.783555 -1722.713635 -1732.196551 -1600.847623
98027    gdb_98028                CNC(=O)C#CC1CC1       5.72537    0.597090    0.566740   3.8297   88.80 -0.2459 -0.0123  0.2336  1981.6288  0.146553 -401.939771 -401.929692 -401.928747 -401.977173  34.384 -1795.598178 -1805.271857 -1815.347141 -1676.190746
98028    gdb_98029                CNC(=O)C#CC1CN1       5.87553    0.597930    0.566600   3.1881   85.32 -0.2474 -0.0243  0.2231  1945.8395  0.135453 -417.977543 -417.967643 -417.966699 -418.014558  33.353 -1670.696277 -1679.593099 -1689.076015 -1557.423372
98029    gdb_98030                CNC(=O)C#CC1CO1       4.95285    0.614900    0.569160   2.5278   80.13 -0.2575 -0.0282  0.2293  1907.4396  0.122462 -437.855077 -437.845276 -437.844332 -437.892141  32.630 -1606.118698 -1614.189091 -1623.079011 -1499.614106
98030    gdb_98031                COC(=O)C#CC1CC1       6.01242    0.603850    0.575520   2.3504   84.61 -0.2578 -0.0283  0.2295  1936.2864  0.134338 -421.814480 -421.804846 -421.803902 -421.850965  32.824 -1729.247887 -1738.312254 -1747.795170 -1616.002592
98031    gdb_98032                COC(=O)C#CC1CN1       6.16375    0.604680    0.575220   1.5285   81.17 -0.2544 -0.0399  0.2145  1900.9836  0.123186 -437.851771 -437.842298 -437.841354 -437.888013  31.818 -1604.044153 -1612.320370 -1621.210290 -1497.023748
98032    gdb_98033                COC(=O)C#CC1CO1       6.30873    0.596530    0.567560   3.0337   76.26 -0.2760 -0.0455  0.2305  1898.2617  0.110170 -457.728450 -457.719054 -457.718109 -457.764836  31.114 -1538.930054 -1546.366036 -1554.662333 -1438.737575
98033    gdb_98034                C1CC1C#CC(=O)CO       5.89942    0.581650    0.554280   4.9718   85.44 -0.2608 -0.0569  0.2039  1967.8469  0.133938 -421.799043 -421.789549 -421.788605 -421.835163  33.174 -1719.561030 -1728.713249 -1738.196165 -1606.086695
98034    gdb_98035                OCC(=O)C#CC1CN1       6.05006    0.581900    0.553590   3.2523   82.24 -0.2618 -0.0679  0.1940  1933.5298  0.122724 -437.835809 -437.826464 -437.825520 -437.871728  32.199 -1594.027855 -1602.384392 -1611.274312 -1486.804764
98035    gdb_98036                OCC(=O)C#CC1CO1       5.07743    0.602310    0.560280   3.6117   76.58 -0.2727 -0.0727  0.2000  1883.3479  0.109630 -457.712481 -457.703182 -457.702238 -457.748641  31.549 -1528.909363 -1536.406213 -1544.703137 -1428.575067
98036    gdb_98037                 CCC(=O)C#CCC#C       5.61317    0.566970    0.519870   3.2854   85.76 -0.2573 -0.0485  0.2088  2073.2701  0.131659 -384.645558 -384.635045 -384.634101 -384.683860  35.723 -1759.923664 -1768.437079 -1777.919995 -1648.074577
98037    gdb_98038                 CCC(=O)C#CCC#N       5.74245    0.562350    0.517060   5.5758   80.58 -0.2699 -0.0623  0.2076  2046.2996  0.121338 -400.750467 -400.740324 -400.739380 -400.788461  33.688 -1677.150834 -1685.007247 -1693.897167 -1571.485849
98038    gdb_98039                 CNC(=O)C#CCC#C       5.65878    0.582210    0.531380   4.0345   83.44 -0.2538 -0.0187  0.2350  2006.2953  0.121241 -400.710578 -400.700084 -400.699140 -400.749977  35.064 -1652.120128 -1659.756285 -1668.646205 -1547.336793
98039    gdb_98040                 CNC(=O)C#CCC#N       4.06776    0.627680    0.547490   0.6869   77.86 -0.2645 -0.0330  0.2315  1910.1148  0.111032 -416.817280 -416.807214 -416.806269 -416.854895  32.970 -1570.472422 -1577.487973 -1585.784269 -1470.946984
98040    gdb_98041                 COC(=O)C#CCC#C       5.89575    0.588380    0.538560   2.1970   78.97 -0.2698 -0.0357  0.2341  1962.7982  0.109002 -420.584906 -420.574856 -420.573912 -420.622514  33.521 -1585.530755 -1592.556974 -1600.853898 -1486.361116
98041    gdb_98042                 COC(=O)C#CCC#N       6.04340    0.583230    0.535440   5.0546   73.84 -0.2864 -0.0498  0.2366  1936.4978  0.098690 -436.689763 -436.680073 -436.679129 -436.727220  31.483 -1502.725295 -1509.088236 -1516.792164 -1409.838275
98042    gdb_98043                 C#CCC#CC(=O)CO       5.70237    0.565710    0.517940   4.6590   78.60 -0.2591 -0.0502  0.2089  2003.1965  0.107985 -420.559036 -420.548745 -420.547801 -420.597469  34.459 -1569.297098 -1576.172086 -1584.469010 -1470.645153
98043    gdb_98044               C(C#CC(=O)CO)C#N       5.84402    0.560670    0.514850   6.8308   73.50 -0.2718 -0.0641  0.2076  1977.0837  0.097645 -436.663632 -436.653708 -436.652764 -436.701685  32.428 -1486.327858 -1492.543962 -1500.247890 -1393.814833
98044    gdb_98045                 CCC(=O)C#CCC=O       5.79098    0.517700    0.493160   2.8692   82.08 -0.2619 -0.0565  0.2053  2178.9512  0.131410 -421.827734 -421.817185 -421.816241 -421.866281  34.675 -1737.564891 -1746.055088 -1755.538004 -1625.613520
98045    gdb_98046                 CNC(=O)C#CCC=O       5.75306    0.529480    0.505470   3.8575   79.69 -0.2571 -0.0406  0.2165  2109.9567  0.121061 -437.892928 -437.882421 -437.881477 -437.931762  33.982 -1629.870541 -1637.497913 -1646.387833 -1524.476640
98046    gdb_98047                 COC(=O)C#CCC=O       6.28001    0.533110    0.506800   2.5165   75.26 -0.2653 -0.0470  0.2183  2074.4281  0.108776 -457.766857 -457.756773 -457.755829 -457.804880  32.468 -1563.030793 -1570.035048 -1578.331972 -1463.865545
98047    gdb_98048               C(C=O)C#CC(=O)CO       6.08768    0.514690    0.490590   2.6026   75.86 -0.2729 -0.0726  0.2003  2106.1272  0.108224 -457.750353 -457.740358 -457.739413 -457.788081  32.906 -1552.674384 -1559.734488 -1568.030784 -1453.324022
98048    gdb_98049               CC#CC(=O)C(=O)CO       3.91047    0.775630    0.652480   1.3508   74.51 -0.2453 -0.0938  0.1515  1658.2917  0.107766 -457.749933 -457.739410 -457.738466 -457.788325  34.144 -1552.410830 -1559.139609 -1567.436533 -1453.477134
98049    gdb_98050               CCC(=O)C(=O)C#CC       3.78842    0.779000    0.653900   1.5974   81.27 -0.2429 -0.0907  0.1522  1718.7259  0.131278 -421.836218 -421.825373 -421.824429 -421.875289  35.429 -1742.888677 -1751.193131 -1760.676047 -1631.266121
98050    gdb_98051               CC#CC(=O)C(=N)NC       4.05504    0.787680    0.665040   2.0200   83.39 -0.2246 -0.0760  0.1486  1679.8188  0.133346 -418.007022 -417.996136 -417.995192 -418.046071  35.607 -1689.194615 -1697.472713 -1706.955629 -1577.198063
98051    gdb_98052               CC#CC(=O)C(=O)NC       4.02636    0.794200    0.668910   0.5113   79.47 -0.2426 -0.0793  0.1633  1660.7992  0.121421 -437.907595 -437.897050 -437.896106 -437.946151  34.277 -1639.074216 -1646.677742 -1655.567662 -1533.505867
98052    gdb_98053               CC#CC(=O)C(=O)OC       3.98016    0.811880    0.680070   2.0103   74.50 -0.2565 -0.0853  0.1711  1619.3092  0.108734 -457.773961 -457.763614 -457.762669 -457.812445  33.147 -1567.488617 -1574.327837 -1582.624134 -1468.612651
98053    gdb_98054             CC(=O)C(=O)C(=O)CO       3.42112    0.968860    0.842620   2.5570   63.75 -0.2533 -0.1115  0.1418  1358.0961  0.107284 -494.926268 -494.916106 -494.915162 -494.963090  33.628 -1526.386777 -1533.341459 -1541.638383 -1426.211868
98054    gdb_98055             CCC(=O)C(=O)C(=O)C       3.34999    0.960660    0.844940   1.5699   70.30 -0.2384 -0.0958  0.1426  1422.7631  0.130597 -459.006126 -458.995478 -458.994534 -459.043664  35.284 -1712.831624 -1721.259070 -1730.741986 -1599.991073
98055    gdb_98056             CCC(=O)C(=O)C(=N)N       3.06410    1.007360    0.904800   4.0282   71.70 -0.2356 -0.0678  0.1678  1356.5704  0.132933 -455.180494 -455.170146 -455.169202 -455.217030  35.602 -1661.374003 -1669.989074 -1679.471990 -1547.544498
98056    gdb_98057             CCC(=O)C(=O)C(=O)N       3.20641    0.988500    0.883460   2.8905   66.69 -0.2390 -0.0828  0.1562  1358.2737  0.120731 -475.080560 -475.070292 -475.069348 -475.117898  34.610 -1610.935457 -1618.712176 -1627.602096 -1504.346778
98057    gdb_98058             CC(=O)C(=O)C(=N)NC       3.53834    1.015370    0.797050   2.6622   72.71 -0.2291 -0.1079  0.1212  1414.4726  0.133092 -455.176283 -455.165798 -455.164854 -455.213996  35.170 -1658.731563 -1667.260665 -1676.743581 -1545.640636
98058    gdb_98059             CNC(=N)C(=O)C(=N)N       3.53392    1.041390    0.809650   3.7825   74.17 -0.2185 -0.0837  0.1348  1382.4621  0.135511 -451.350673 -451.340618 -451.339674 -451.386676  35.322 -1607.287747 -1616.086051 -1625.568967 -1492.763590
98059    gdb_98060             CNC(=N)C(=O)C(=O)N       3.57326    1.038950    0.809470   3.7518   69.13 -0.2276 -0.0950  0.1326  1363.5731  0.123444 -471.252786 -471.242852 -471.241908 -471.288810  34.324 -1558.133712 -1566.119392 -1575.009312 -1450.360297
98060    gdb_98061             CC(=O)C(=O)C(=O)NC       3.17101    1.011950    0.892980   3.5091   68.26 -0.2382 -0.0805  0.1577  1345.0178  0.120616 -475.076388 -475.065987 -475.065043 -475.113496  34.213 -1608.317490 -1616.010750 -1624.900670 -1501.584484
98061    gdb_98062             CNC(=O)C(=O)C(=N)N       3.44968    1.064940    0.827500   2.8066   70.50 -0.2418 -0.0863  0.1555  1347.6079  0.123614 -471.248816 -471.239219 -471.238275 -471.284505  33.556 -1555.642502 -1563.839652 -1572.729572 -1447.658870
98062    gdb_98063             CNC(=O)C(=O)C(=O)N       2.80119    1.212450    0.850730   3.7205   65.46 -0.2474 -0.0968  0.1506  1285.9065  0.111320 -491.152481 -491.142885 -491.141941 -491.188456  32.826 -1507.462361 -1514.771585 -1523.068509 -1406.395761
98063    gdb_98064             CC(=O)C(=O)C(=O)OC       3.19187    1.040880    0.933220   1.3054   63.83 -0.2505 -0.0988  0.1518  1301.3287  0.107835 -494.945689 -494.935366 -494.934422 -494.983610  33.146 -1538.573629 -1545.427283 -1553.724207 -1439.088353
98064    gdb_98065             COC(=O)C(=O)C(=N)N       3.09877    1.082330    0.962700   3.2595   65.22 -0.2545 -0.0697  0.1849  1257.7789  0.110203 -491.120615 -491.110658 -491.109714 -491.156634  33.478 -1487.466159 -1494.548853 -1502.845777 -1386.427170
98065    gdb_98066             COC(=O)C(=O)C(=O)N       3.04582    1.094570    0.966760   2.2587   60.18 -0.2525 -0.0835  0.1689  1237.4088  0.098131 -511.020856 -511.011046 -511.010102 -511.057119  32.424 -1437.137427 -1443.423812 -1451.127740 -1342.989114
98066    gdb_98067           C(C(=O)C(=O)C(=N)N)O       3.14749    1.012130    0.906870   5.0915   64.98 -0.2549 -0.0807  0.1742  1292.6562  0.109637 -491.101549 -491.091663 -491.090719 -491.137464  33.964 -1475.502072 -1482.629319 -1490.926243 -1374.397822
98067    gdb_98068           C(C(=O)C(=O)C(=O)N)O       3.36246    0.982570    0.860960   4.0976   60.08 -0.2417 -0.0906  0.1511  1313.6028  0.097125 -510.992757 -510.982791 -510.981847 -511.029057  33.340 -1419.505052 -1425.693545 -1433.397473 -1325.379957
98068    gdb_98069              CC(C)C(=O)C(=O)CO       3.25871    0.930580    0.802060   2.2784   73.15 -0.2532 -0.0952  0.1579  1473.1191  0.155136 -460.194446 -460.183803 -460.182859 -460.231035  36.982 -1830.661499 -1840.869188 -1851.538096 -1703.854480
98069    gdb_98070              CC(O)C(=O)C(=O)CO       3.33848    0.945800    0.795090   0.6240   66.83 -0.2714 -0.1098  0.1616  1415.8019  0.131616 -496.119796 -496.109566 -496.108622 -496.155951  35.501 -1647.484719 -1656.173836 -1665.656752 -1533.520299
98070    gdb_98071              CCC(=O)C(=N)N(C)C       3.20081    0.997720    0.810560   2.7996   82.88 -0.2272 -0.0418  0.1854  1492.1476  0.180074 -420.424755 -420.413768 -420.412824 -420.461746  38.177 -1950.640592 -1962.409523 -1974.264423 -1810.610704
98071    gdb_98072              CCC(=O)C(=O)C(C)C       3.20018    0.925750    0.801240   0.3679   79.73 -0.2348 -0.0794  0.1555  1540.5879  0.178328 -424.273238 -424.262080 -424.261136 -424.310694  38.680 -2016.437421 -2028.099675 -2039.954575 -1877.059514
98072    gdb_98073              CCC(=O)C(=O)C(C)O       3.27431    0.941740    0.795380   2.0811   73.12 -0.2530 -0.0940  0.1590  1481.8876  0.154943 -460.199383 -460.188697 -460.187753 -460.236242  37.110 -1833.759511 -1843.940217 -1854.609125 -1707.121919
98073    gdb_98074              CCC(=O)C(=O)N(C)C       3.18509    1.000480    0.815510   2.4135   78.78 -0.2335 -0.0467  0.1868  1473.6417  0.167715 -440.331445 -440.320381 -440.319436 -440.368828  37.448 -1904.358666 -1915.190726 -1926.452002 -1771.312325
98074    gdb_98075              CN(C)C(=N)C(=O)CO       2.74795    1.050300    0.906470   2.7702   75.72 -0.2376 -0.0505  0.1871  1359.5994  0.156699 -456.345998 -456.335416 -456.334472 -456.382665  36.527 -1764.886633 -1775.131972 -1785.800880 -1637.768370
98075    gdb_98076              CN(C)C(=O)C(=O)CO       3.26016    1.008190    0.810180   3.9003   72.36 -0.2505 -0.0666  0.1839  1411.1920  0.144465 -476.253373 -476.242759 -476.241815 -476.290417  35.773 -1719.034550 -1728.371257 -1738.447169 -1598.890422
98076    gdb_98077              CC(C)C(=O)C(=N)NC       3.21348    0.955080    0.821210   0.8374   82.01 -0.2259 -0.0544  0.1715  1499.9905  0.180454 -420.439888 -420.428776 -420.427832 -420.477007  38.806 -1960.136686 -1971.827178 -1983.682078 -1820.187118
98077    gdb_98078              CNC(=N)C(=O)C(C)O       3.27746    0.968980    0.822420   1.5002   75.26 -0.2371 -0.0693  0.1678  1438.6899  0.157132 -456.366421 -456.355829 -456.354885 -456.402622  37.218 -1777.702249 -1787.941313 -1798.610221 -1650.291567
98078    gdb_98079              CC(C)C(=O)C(=O)NC       3.23181    0.968600    0.825080   1.2364   78.00 -0.2366 -0.0596  0.1770  1477.1019  0.168540 -440.345780 -440.334947 -440.334003 -440.382405  37.477 -1913.354007 -1924.331022 -1935.592926 -1779.832015
98079    gdb_98080              CNC(=O)C(=O)C(C)O       3.31235    0.983270    0.818650   3.1634   71.39 -0.2538 -0.0747  0.1791  1420.8075  0.145075 -476.271644 -476.261224 -476.260280 -476.307827  36.015 -1730.499767 -1739.958210 -1750.034122 -1609.815354
98080    gdb_98081              CNC(=O)C(=O)N(C)C       3.31029    1.047600    0.807890   0.5955   77.46 -0.2350 -0.0282  0.2068  1433.7723  0.157919 -456.404837 -456.394093 -456.393149 -456.442263  36.063 -1801.808635 -1811.952318 -1822.621226 -1675.166651
98081    gdb_98082              CN(C)C(=N)C(=O)OC       3.21028    1.061450    0.874880   2.4603   76.10 -0.2264 -0.0216  0.2048  1381.0946  0.157176 -456.362529 -456.351915 -456.350970 -456.399027  36.071 -1775.259984 -1785.485243 -1796.153524 -1648.035672
98082    gdb_98083              CC(C)C(=O)C(=O)OC       3.27177    0.984840    0.842020   1.2733   73.36 -0.2477 -0.0687  0.1790  1438.9526  0.155673 -460.211784 -460.201086 -460.200142 -460.248643  36.480 -1841.541250 -1851.714426 -1862.383334 -1714.903658
98083    gdb_98084              COC(=O)C(=O)C(C)O       3.34043    1.000940    0.839450   2.7788   66.77 -0.2677 -0.0838  0.1839  1379.7165  0.132266 -496.137917 -496.127665 -496.126720 -496.174268  34.928 -1658.855810 -1667.531121 -1677.013410 -1545.014382
98084    gdb_98085              CN(C)C(=O)C(=O)OC       3.17622    1.060180    0.883420   2.8621   72.03 -0.2446 -0.0233  0.2213  1364.2282  0.144959 -476.269829 -476.259154 -476.258210 -476.306733  35.305 -1729.360838 -1738.659267 -1748.735179 -1609.128859
98085    gdb_98086              CCC(=O)C(=N)N1CC1       3.65607    1.018450    0.825700   2.0994   79.30 -0.2446 -0.0542  0.1903  1417.0478  0.157656 -419.201954 -419.192280 -419.191336 -419.237480  34.314 -1811.173579 -1821.989324 -1832.658232 -1683.595352
98086    gdb_98087              CCC(=O)C(=O)C1CC1       4.19084    0.872500    0.772230   0.5389   78.30 -0.2363 -0.0781  0.1582  1526.5217  0.156815 -423.054699 -423.044860 -423.043915 -423.090891  34.554 -1879.644851 -1890.357685 -1901.025965 -1752.844735
98087    gdb_98088              CCC(=O)C(=O)C1CN1       4.24092    0.880630    0.777520   1.6484   75.09 -0.2468 -0.0895  0.1573  1490.4301  0.145686 -439.092744 -439.083086 -439.082142 -439.128724  33.490 -1754.914260 -1764.851492 -1774.927404 -1634.358486
98088    gdb_98089              CCC(=O)C(=O)C1CO1       4.33240    0.869770    0.767910   1.6914   70.54 -0.2447 -0.0937  0.1511  1485.8551  0.132440 -458.965613 -458.955923 -458.954979 -459.002010  32.966 -1687.409352 -1696.437951 -1705.920867 -1573.852813
98089    gdb_98090              CCC(=O)C(=O)N1CC1       3.72245    1.009210    0.819540   1.2655   75.18 -0.2387 -0.0652  0.1734  1410.6994  0.145174 -439.099890 -439.090158 -439.089214 -439.135776  33.636 -1759.398439 -1769.289236 -1779.365148 -1638.783679
98090    gdb_98091              CNC(=N)C(=O)C1CC1       4.19652    0.904870    0.794870   1.3438   80.52 -0.2253 -0.0533  0.1719  1479.6337  0.158829 -419.220546 -419.210756 -419.209811 -419.256451  34.703 -1822.840226 -1833.583181 -1844.251461 -1695.499825
98091    gdb_98092              CNC(=N)C(=O)C1CN1       4.25068    0.918380    0.799560   1.1083   77.07 -0.2328 -0.0656  0.1673  1441.4973  0.147849 -435.259489 -435.249926 -435.248982 -435.294814  33.606 -1698.673138 -1708.669356 -1718.745268 -1577.346155
98092    gdb_98093              CNC(=N)C(=O)C1CO1       4.30346    0.908350    0.791960   1.2140   72.84 -0.2345 -0.0683  0.1662  1434.1376  0.134567 -455.131727 -455.122112 -455.121168 -455.167527  33.098 -1630.772272 -1639.847307 -1649.330223 -1516.480920
98093    gdb_98094              CNC(=O)C(=N)N1CC1       3.72058    1.060820    0.852460   1.8576   77.30 -0.2408 -0.0291  0.2116  1356.6681  0.147594 -435.273462 -435.263975 -435.263031 -435.308684  33.256 -1707.441321 -1717.485230 -1727.561142 -1586.049705
98094    gdb_98095              CNC(=O)C(=O)C1CC1       4.21509    0.909720    0.798380   0.9610   76.53 -0.2375 -0.0588  0.1787  1461.0768  0.147029 -439.126980 -439.117456 -439.116512 -439.162382  33.363 -1776.397658 -1786.418977 -1796.494889 -1655.479184
98095    gdb_98096              CNC(=O)C(=O)C1CN1       4.27470    0.918430    0.803420   2.6694   73.31 -0.2475 -0.0713  0.1762  1425.8036  0.135872 -455.164869 -455.155515 -455.154571 -455.200081  32.338 -1651.569175 -1660.807990 -1670.290906 -1536.908848
98096    gdb_98097              CNC(=O)C(=O)C1CO1       4.35427    0.907620    0.794550   2.3551   68.72 -0.2457 -0.0761  0.1696  1419.6707  0.122633 -475.037985 -475.028608 -475.027664 -475.073541  31.803 -1584.219262 -1592.555091 -1601.445011 -1476.512362
98097    gdb_98098              CNC(=O)C(=O)N1CC1       3.76923    1.053920    0.848080   0.9360   73.28 -0.2384 -0.0406  0.1978  1348.1442  0.135359 -455.172207 -455.162759 -455.161815 -455.207452  32.453 -1656.173836 -1665.353665 -1674.836581 -1541.534217
98098    gdb_98099              COC(=O)C(=N)N1CC1       3.79249    1.082040    0.868610   1.4696   72.71 -0.2470 -0.0408  0.2062  1319.2610  0.134853 -455.139001 -455.129735 -455.128791 -455.174235  32.129 -1635.336772 -1644.630808 -1654.113724 -1520.690250
98099    gdb_98100              COC(=O)C(=O)C1CC1       4.32237    0.920520    0.810540   0.9806   71.75 -0.2495 -0.0683  0.1812  1427.3012  0.134161 -458.992741 -458.983358 -458.982414 -459.028313  32.360 -1704.432416 -1713.653660 -1723.136576 -1590.358182
98100    gdb_98101              COC(=O)C(=O)C1CN1       4.37525    0.930570    0.816610   2.0479   68.59 -0.2601 -0.0805  0.1796  1391.0772  0.123007 -475.030945 -475.021720 -475.020776 -475.066455  31.302 -1579.801598 -1588.232809 -1597.122729 -1472.065833
98101    gdb_98102              COC(=O)C(=O)C1CO1       4.46347    0.918940    0.806500   2.5467   64.12 -0.2577 -0.0849  0.1728  1385.8167  0.109799 -494.903703 -494.894478 -494.893534 -494.939408  30.771 -1512.227037 -1519.769695 -1528.066619 -1411.351200
98102    gdb_98103              COC(=O)C(=O)N1CC1       3.84032    1.073450    0.863490   1.7716   68.53 -0.2510 -0.0524  0.1986  1311.8712  0.122521 -475.037721 -475.028433 -475.027489 -475.073151  31.419 -1584.053599 -1592.445277 -1601.335197 -1476.267633
98103    gdb_98104              OCC(=O)C(=N)N1CC1       3.72046    1.024430    0.829140   4.1756   72.54 -0.2566 -0.0700  0.1866  1350.1179  0.134479 -455.124412 -455.115228 -455.114284 -455.159223  32.617 -1626.182043 -1635.527535 -1645.010451 -1511.270085
98104    gdb_98105              C1CC1C(=O)C(=O)CO       4.27223    0.872870    0.771650   1.4327   71.52 -0.2389 -0.0810  0.1580  1463.7235  0.133278 -458.968648 -458.959112 -458.958168 -459.004167  33.275 -1689.313841 -1698.439077 -1707.921993 -1575.206350
98105    gdb_98106              OCC(=O)C(=O)C1CN1       4.34499    0.882070    0.778550   1.6114   68.76 -0.2643 -0.1047  0.1596  1423.2131  0.122434 -475.013437 -475.004281 -475.003337 -475.048553  31.829 -1568.815171 -1577.289680 -1586.179600 -1460.832167
98106    gdb_98107              OCC(=O)C(=O)C1CO1       4.43643    0.871100    0.768710   2.1247   64.11 -0.2626 -0.1092  0.1534  1418.4909  0.109167 -494.886041 -494.876842 -494.875898 -494.921568  31.317 -1501.143973 -1508.702946 -1516.999870 -1400.156439
98107    gdb_98108              C1CN1C(=O)C(=O)CO       3.78568    1.015080    0.822390   3.3889   68.66 -0.2573 -0.0814  0.1759  1343.9630  0.122004 -475.021239 -475.012021 -475.011077 -475.056279  31.937 -1573.710996 -1582.146599 -1591.036519 -1465.680301
98108    gdb_98109               CCC(=O)C(=O)CC#C       4.99975    0.776680    0.680540   0.7674   75.96 -0.2436 -0.0879  0.1557  1619.5931  0.130782 -421.825621 -421.815220 -421.814275 -421.862789  35.593 -1736.238964 -1744.822032 -1754.304321 -1623.422259
98109    gdb_98110               CCC(=O)C(=O)CC#N       5.01893    0.776410    0.680710   4.3330   70.90 -0.2641 -0.1053  0.1588  1588.4212  0.120493 -437.931753 -437.921729 -437.920785 -437.968679  33.530 -1654.233578 -1662.164037 -1671.053957 -1547.642389
98110    gdb_98111               CNC(=N)C(=O)CC#C       4.92058    0.806210    0.698670   0.0834   78.01 -0.2323 -0.0619  0.1703  1571.5773  0.132791 -417.991724 -417.981281 -417.980336 -418.028786  35.842 -1679.594982 -1688.151067 -1697.633356 -1566.351570
98111    gdb_98112               CNC(=N)C(=O)CC#N       4.94450    0.806110    0.699100   3.5232   73.07 -0.2453 -0.0801  0.1651  1540.2677  0.122467 -434.097317 -434.087253 -434.086309 -434.134043  33.826 -1597.251368 -1605.156099 -1614.046019 -1490.174488
98112    gdb_98113               CNC(=O)C(=O)CC#C       4.99052    0.807870    0.701290   1.8204   73.94 -0.2448 -0.0670  0.1777  1553.4505  0.120966 -437.897979 -437.887888 -437.886944 -437.934295  34.426 -1633.040089 -1640.928505 -1649.818425 -1526.066120
98113    gdb_98114               CNC(=O)C(=O)CC#N       5.01477    0.807740    0.701700   4.9570   68.88 -0.2645 -0.0850  0.1794  1522.1223  0.110679 -454.004279 -453.994553 -453.993608 -454.040445  32.378 -1551.140125 -1558.368401 -1566.664697 -1450.449403
98114    gdb_98115               COC(=O)C(=O)CC#C       5.19851    0.814510    0.710320   1.7700   69.32 -0.2558 -0.0772  0.1786  1520.1214  0.108129 -457.763660 -457.753709 -457.752765 -457.800118  33.401 -1561.024646 -1568.112361 -1576.409285 -1460.877348
98115    gdb_98116               COC(=O)C(=O)CC#N       5.21511    0.814480    0.710640   5.3499   64.23 -0.2786 -0.0952  0.1834  1489.0513  0.097856 -473.869462 -473.859884 -473.858940 -473.905677  31.343 -1478.812182 -1485.244777 -1492.948705 -1384.889773
98116    gdb_98117               C#CCC(=O)C(=O)CO       5.09365    0.777240    0.679900   1.4541   69.12 -0.2465 -0.0910  0.1555  1555.7095  0.107197 -457.739353 -457.729240 -457.728296 -457.775877  34.323 -1545.771785 -1552.757843 -1561.054767 -1445.665902
98117    gdb_98118               CCC(=O)C(=N)NC=N       4.63381    0.840150    0.717390   2.0576   77.58 -0.2461 -0.0618  0.1843  1559.5400  0.147212 -435.305807 -435.296098 -435.295154 -435.341307  34.160 -1727.738100 -1737.642702 -1747.718614 -1606.520931
98118    gdb_98119               CCC(=O)C(=N)NC=O       4.66895    0.836780    0.715760   1.9226   72.52 -0.2580 -0.0749  0.1831  1535.5946  0.134692 -455.204180 -455.194623 -455.193679 -455.239629  33.140 -1676.237181 -1685.348612 -1694.831528 -1561.725574
98119    gdb_98120               CCC(=O)C(=O)NC=N       4.67780    0.829000    0.710270   2.4809   74.28 -0.2412 -0.0759  0.1653  1561.5449  0.134128 -455.194133 -455.184264 -455.183320 -455.230140  33.685 -1669.932598 -1678.848246 -1688.331162 -1555.771141
98120    gdb_98121               CCC(=O)C(=O)NC=O       4.71832    0.825030    0.708280   3.3873   68.90 -0.2529 -0.0891  0.1638  1537.7652  0.121599 -475.092614 -475.082907 -475.081963 -475.128516  32.723 -1618.499451 -1626.628202 -1635.518122 -1511.009669
98121    gdb_98122               CCC(=O)C(=O)OC=N       4.71925    0.805360    0.693760   2.8437   69.98 -0.2627 -0.0876  0.1752  1582.1888  0.120835 -475.064350 -475.054453 -475.053509 -475.101055  32.976 -1600.763536 -1608.773061 -1617.662981 -1493.777644
98122    gdb_98123               CNC(=N)C(=O)CC=O       4.74784    0.759230    0.669280   2.2061   72.72 -0.2373 -0.0716  0.1657  1624.7379  0.132764 -455.170475 -455.160023 -455.159079 -455.208325  34.674 -1655.086990 -1663.636801 -1673.119717 -1542.082032
98123    gdb_98124               CNC(=N)C(=O)NC=N       4.57202    0.854670    0.734930   2.6690   76.15 -0.2337 -0.0462  0.1875  1515.0433  0.135970 -451.354326 -451.344411 -451.343467 -451.390117  34.076 -1609.580038 -1618.466193 -1627.949109 -1494.922848
98124    gdb_98125               CNC(=N)C(=O)NC=O       3.67304    0.922970    0.754490   5.6119   70.69 -0.2564 -0.0627  0.1937  1450.0864  0.123954 -471.249464 -471.239999 -471.239055 -471.284560  32.595 -1556.049128 -1564.329109 -1573.219029 -1447.693383
98125    gdb_98126               CNC(=N)C(=O)OC=N       4.76471    0.835810    0.714230   2.8777   71.88 -0.2343 -0.0614  0.1729  1529.2279  0.122871 -471.236981 -471.226950 -471.226006 -471.274021  33.277 -1548.215933 -1556.140744 -1565.030664 -1441.080066
98126    gdb_98127               CNC(=O)C(=N)NC=N       4.61879    0.877080    0.740550   0.8160   75.48 -0.2451 -0.0382  0.2069  1492.8683  0.137308 -451.378645 -451.369207 -451.368263 -451.413596  32.960 -1624.840429 -1634.025906 -1643.508822 -1509.656132
98127    gdb_98128               CNC(=O)C(=N)NC=O       4.65689    0.873450    0.738930   1.9592   70.39 -0.2591 -0.0536  0.2054  1469.1247  0.124787 -471.276940 -471.267644 -471.266700 -471.311868  31.965 -1573.290565 -1581.676595 -1590.566515 -1464.829399
98128    gdb_98129               CNC(=O)C(=O)NC=N       4.66613    0.866100    0.733890   1.7514   72.27 -0.2425 -0.0518  0.1907  1493.3662  0.124425 -471.267906 -471.258354 -471.257410 -471.303301  32.397 -1567.621648 -1575.847036 -1584.736956 -1459.453530
98129    gdb_98130               CNC(=O)C(=O)NC=O       4.70628    0.862080    0.731990   3.4678   66.95 -0.2541 -0.0672  0.1869  1469.5535  0.111894 -491.166308 -491.156911 -491.155966 -491.201616  31.451 -1516.138928 -1523.573027 -1531.869323 -1414.653780
98130    gdb_98131               CNC(=O)C(=O)OC=N       2.99648    0.999290    0.752950   3.1275   67.40 -0.2679 -0.0659  0.2020  1437.5631  0.110747 -491.133060 -491.123357 -491.122412 -491.169355  32.090 -1495.275508 -1502.517590 -1510.813886 -1394.409712
98131    gdb_98132               COC(=O)C(=N)NC=N       4.80991    0.883460    0.749900   2.6488   70.94 -0.2497 -0.0491  0.2006  1461.0364  0.124413 -471.241494 -471.232206 -471.231262 -471.276297  32.064 -1551.047881 -1559.438931 -1568.328851 -1442.508277
98132    gdb_98133               COC(=O)C(=N)NC=O       4.84487    0.880130    0.748340   3.2143   65.93 -0.2624 -0.0635  0.1989  1437.0337  0.111909 -491.139917 -491.130781 -491.129837 -491.174693  31.034 -1499.578338 -1507.176217 -1515.473141 -1397.759355
98133    gdb_98134               COC(=O)C(=O)CC=O       4.95669    0.766050    0.678370   3.5898   63.89 -0.2577 -0.0861  0.1716  1575.2821  0.107970 -494.941641 -494.931615 -494.930671 -494.979256  32.284 -1536.033473 -1543.073496 -1551.370420 -1436.356178
98134    gdb_98135               COC(=O)C(=O)NC=N       4.85771    0.871340    0.742280   3.5393   67.59 -0.2485 -0.0631  0.1854  1462.9625  0.111463 -491.130947 -491.121508 -491.120564 -491.166319  31.551 -1493.949582 -1501.357326 -1509.654250 -1392.504594
98135    gdb_98136               COC(=O)C(=O)NC=O       4.89823    0.867620    0.740510   4.6258   62.30 -0.2604 -0.0775  0.1828  1438.8060  0.098950 -511.029432 -511.020153 -511.019209 -511.064713  30.578 -1442.518944 -1449.138537 -1456.842465 -1347.754418
98136    gdb_98137               COC(=O)C(=O)OC=N       3.20325    0.998160    0.764690   1.4400   63.19 -0.2851 -0.0771  0.2080  1406.1100  0.098150 -511.001619 -510.992155 -510.991211 -511.038821  30.772 -1425.066036 -1431.569540 -1439.273468 -1331.506955
98137    gdb_98138             C(C(=O)C(=N)NC=N)O       4.76666    0.841550    0.718420   4.1743   70.71 -0.2598 -0.0764  0.1834  1490.5277  0.123940 -471.227010 -471.217757 -471.216812 -471.261702  32.584 -1541.959040 -1550.372054 -1559.261346 -1433.349783
98138    gdb_98139             C(C(=O)C(=N)NC=O)O       4.75304    0.837450    0.715130   0.8916   65.62 -0.2605 -0.0774  0.1831  1471.8011  0.111101 -491.118236 -491.108940 -491.107996 -491.153133  31.900 -1485.973315 -1493.470792 -1501.767716 -1384.230261
98139    gdb_98140             C(C(=O)C(=O)NC=N)O       4.76045    0.830050    0.709890   1.1348   67.44 -0.2441 -0.0785  0.1656  1497.0744  0.110563 -491.108139 -491.098556 -491.097612 -491.143558  32.414 -1479.637357 -1486.954739 -1495.251663 -1378.221862
98140    gdb_98141             C(C(=O)C(=O)NC=O)O       4.80271    0.826090    0.707920   2.4282   62.17 -0.2558 -0.0919  0.1639  1473.1844  0.098009 -511.006382 -510.996956 -510.996012 -511.041710  31.458 -1428.054862 -1434.582210 -1442.286138 -1333.319828
98141    gdb_98142               OCC(=O)C(=O)OC=N       4.85222    0.803350    0.692180   4.1799   63.32 -0.2651 -0.0904  0.1747  1519.8379  0.097252 -510.977650 -510.968051 -510.967107 -511.013682  31.704 -1410.025273 -1416.444063 -1424.147991 -1315.732006
98142    gdb_98143               CCC(=O)C(C#C)C#C       2.27917    1.187680    0.858710   2.4099   80.74 -0.2483 -0.0245  0.2238  1367.4280  0.130650 -384.633881 -384.623451 -384.622506 -384.670429  36.658 -1752.596241 -1761.161739 -1770.644028 -1639.646504
98143    gdb_98144               CCC(=O)C(C#C)C#N       2.27945    1.229920    0.831430   2.2164   75.92 -0.2708 -0.0396  0.2312  1350.7448  0.120209 -400.739444 -400.729415 -400.728470 -400.775645  34.618 -1670.233803 -1678.161751 -1687.051044 -1563.443694
98144    gdb_98145               CCC(=O)C(C#N)C#N       2.27550    1.238780    0.833530   4.6795   71.08 -0.2944 -0.0586  0.2358  1324.8450  0.109735 -416.841302 -416.831620 -416.830676 -416.877350  32.685 -1585.546443 -1592.802957 -1601.099881 -1485.037699
98145    gdb_98146       CNC(=[NH2+])[C-](C#C)C#N       2.19372    1.343910    0.839260   6.8709   86.64 -0.1925 -0.0036  0.1889  1320.2462  0.122640 -396.925680 -396.915402 -396.914458 -396.961058  36.292 -1626.223459 -1633.994530 -1642.884450 -1518.556720
98146    gdb_98147       CNC(=[NH2+])[C-](C#N)C#N       2.17484    1.366300    0.844330   8.5748   79.48 -0.2206 -0.0200  0.2006  1289.8797  0.112738 -413.033510 -413.023703 -413.022758 -413.068552  33.911 -1545.283583 -1552.461031 -1560.757328 -1443.783375
98147    gdb_98148               CNC(=O)C(C#C)C#C       1.99920    1.319730    0.965900   3.3432   78.01 -0.2473  0.0158  0.2631  1271.9084  0.120619 -400.703037 -400.692801 -400.691856 -400.739332  35.698 -1647.388083 -1655.186137 -1664.075429 -1540.656959
98148    gdb_98149               COC(=O)C(C#C)C#C       2.31887    1.255040    0.906050   1.8699   73.32 -0.2640 -0.0024  0.2616  1282.2587  0.108085 -420.574647 -420.564658 -420.563714 -420.610737  34.392 -1579.093141 -1586.157637 -1594.454561 -1478.970942
98149    gdb_98150               COC(=O)C(C#C)C#N       2.33486    1.264520    0.905350   5.3243   68.38 -0.2851 -0.0200  0.2651  1256.4187  0.097691 -436.679385 -436.669742 -436.668798 -436.715298  32.374 -1496.213007 -1502.605441 -1510.309369 -1402.357113
98150    gdb_98151               C#CC(C#C)C(=O)CO       1.99377    1.228670    0.986840   2.3984   73.38 -0.2656 -0.0440  0.2215  1253.3228  0.107684 -420.556849 -420.546912 -420.545968 -420.593121  34.828 -1567.924735 -1575.021862 -1583.318786 -1467.916743
98151    gdb_98152               OCC(=O)C(C#C)C#N       2.01790    1.235430    0.986730   2.8222   68.59 -0.2870 -0.0621  0.2248  1228.2308  0.097121 -436.660310 -436.650694 -436.649750 -436.695956  32.921 -1484.243273 -1490.652650 -1498.356578 -1390.219834
98152    gdb_98153              CC(C)(C#C)C(=O)CO       2.59389    1.116780    0.974210   2.9192   77.73 -0.2617 -0.0303  0.2314  1298.7649  0.154697 -423.005626 -422.995161 -422.994216 -423.041076  38.303 -1848.851102 -1859.171115 -1869.839396 -1721.585374
98153    gdb_98154              CC(C)(C#N)C(=O)CO       2.62946    1.109510    0.970560   6.7428   72.78 -0.2634 -0.0322  0.2312  1281.6111  0.143698 -439.102880 -439.092397 -439.091453 -439.138549  36.955 -1761.274691 -1770.694229 -1780.770141 -1640.523762
98154    gdb_98155              CC(O)(C#C)C(=O)CO       2.33147    1.146280    1.091140   3.6329   71.21 -0.2632 -0.0385  0.2247  1227.7744  0.130518 -458.934347 -458.923891 -458.922947 -458.969929  37.460 -1667.789655 -1676.337583 -1685.820499 -1553.721697
98155    gdb_98156              CC(O)(C#N)C(=O)CO       2.40889    1.120550    1.090840   3.8203   66.23 -0.2806 -0.0574  0.2232  1211.2474  0.119923 -475.037674 -475.027518 -475.026574 -475.073395  35.559 -1584.024106 -1591.871106 -1600.761026 -1476.420745
98156    gdb_98157              CCC(=O)C(C)(C)C#C       2.58642    1.104770    0.960770   2.7472   84.85 -0.2412 -0.0128  0.2284  1364.8732  0.177705 -387.082167 -387.071108 -387.070164 -387.118349  40.233 -2033.214501 -2044.939507 -2056.794407 -1893.293172
98157    gdb_98158              CCC(=O)C(C)(C)C#N       2.60398    1.109060    0.964940   5.7090   79.59 -0.2618 -0.0304  0.2314  1338.2923  0.167412 -403.190292 -403.179567 -403.178623 -403.226295  38.187 -1952.459741 -1963.505154 -1974.767058 -1818.803461
98158    gdb_98159              CCC(=O)C(C)(O)C#C       2.24812    1.166010    1.076040   2.5559   78.13 -0.2436 -0.0240  0.2196  1285.9022  0.153661 -423.012051 -423.001076 -423.000131 -423.048298  39.220 -1852.882847 -1862.882831 -1873.551111 -1726.117244
98159    gdb_98160              CCC(=O)C(C)(O)C#N       2.29763    1.137090    1.078940   3.1917   72.85 -0.2604 -0.0445  0.2159  1269.9566  0.143320 -439.115507 -439.104865 -439.103921 -439.152034  37.188 -1769.198247 -1778.518011 -1788.593923 -1648.985720
98160    gdb_98161              CNC(=N)C(C)(O)C#N       2.65645    1.166670    1.007670   3.9984   74.14 -0.2354 -0.0019  0.2335  1254.9609  0.145535 -435.281233 -435.270717 -435.269773 -435.316942  37.188 -1712.317694 -1721.715896 -1731.791808 -1591.231675
98161    gdb_98162              CC(C)(C#C)C(=O)NC       2.12451    1.354180    1.013310   2.9006   82.70 -0.2410  0.0335  0.2745  1280.9026  0.167501 -403.157541 -403.146586 -403.145642 -403.193881  39.286 -1931.908193 -1942.809280 -1954.071184 -1798.463384
98162    gdb_98163              CC(C)(C#N)C(=O)NC       2.14329    1.362680    1.023420   0.8966   77.48 -0.2626  0.0165  0.2792  1252.7977  0.157171 -419.265489 -419.254819 -419.253875 -419.301800  37.295 -1851.042363 -1861.233110 -1871.902018 -1723.956731
98163    gdb_98164              CNC(=O)C(C)(N)C#N       2.17046    1.363070    1.030500   2.2857   73.97 -0.2572  0.0066  0.2638  1227.6514  0.146336 -435.307826 -435.297321 -435.296377 -435.343837  36.743 -1729.005041 -1738.410146 -1748.486058 -1608.108529
98164    gdb_98165              CNC(=O)C(C)(O)C#C       2.38190    1.141760    1.121910   3.1201   75.79 -0.2420  0.0130  0.2549  1248.2562  0.143686 -439.081586 -439.070819 -439.069874 -439.117635  38.125 -1747.912514 -1757.153839 -1767.229124 -1627.400038
98165    gdb_98166              CNC(=O)C(C)(O)C#N       2.58045    1.153840    1.049400   5.1739   70.49 -0.2594  0.0015  0.2609  1235.8178  0.133548 -455.185914 -455.175621 -455.174677 -455.221481  35.960 -1664.775102 -1673.424686 -1682.907602 -1550.337541
98166    gdb_98167              CC(C)(C#C)C(=O)OC       2.70795    1.183830    1.009330   2.1543   77.95 -0.2634  0.0122  0.2756  1270.3933  0.154948 -423.027723 -423.016979 -423.016035 -423.063866  38.077 -1862.717168 -1872.862106 -1883.531014 -1735.886304
98167    gdb_98168              CC(C)(C#N)C(=O)OC       2.71686    1.189320    1.015570   5.5275   72.78 -0.2867 -0.0048  0.2819  1243.6054  0.144676 -439.135337 -439.124930 -439.123986 -439.171271  36.047 -1781.641751 -1791.108979 -1801.184891 -1661.057111
98168    gdb_98169              COC(=O)C(C)(N)C#C       2.25941    1.276910    1.120120   2.1910   74.71 -0.2495 -0.0007  0.2488  1214.8525  0.144158 -439.073196 -439.062608 -439.061664 -439.108920  37.566 -1742.647714 -1752.001363 -1762.077275 -1621.931297
98169    gdb_98170              COC(=O)C(C)(N)C#N       2.27752    1.295150    1.115830   2.7120   69.65 -0.2734 -0.0199  0.2535  1190.0817  0.133790 -455.180197 -455.169948 -455.169003 -455.215772  35.560 -1661.187633 -1669.864827 -1679.347116 -1546.755092
98170    gdb_98171              COC(=O)C(C)(O)C#C       2.28726    1.257960    1.139320   2.2243   70.93 -0.2607 -0.0080  0.2527  1196.3422  0.131253 -458.953821 -458.943331 -458.942387 -458.989646  36.831 -1680.009765 -1688.536358 -1698.019274 -1566.094292
98171    gdb_98172              COC(=O)C(C)(O)C#N       2.31576    1.260910    1.140730   3.6135   65.93 -0.2866 -0.0295  0.2570  1173.2149  0.120822 -475.059012 -475.048840 -475.047896 -475.094880  34.829 -1597.413893 -1605.250853 -1614.140773 -1489.902776
98172    gdb_98173              CC(C)(C=O)C(=O)CO       2.35808    1.109440    1.027560   2.3498   72.93 -0.2630 -0.0610  0.2020  1282.6947  0.154628 -460.188739 -460.178208 -460.177264 -460.225380  37.175 -1827.080305 -1837.358275 -1848.027183 -1700.305917
98173    gdb_98174              CC(O)(C=O)C(=O)CO       2.72033    1.102660    0.963310   2.4904   66.03 -0.2609 -0.0569  0.2040  1258.3014  0.130056 -496.110852 -496.100293 -496.099349 -496.147867  36.386 -1641.872278 -1650.354945 -1659.837861 -1528.447517
98174    gdb_98175              CCC(=O)C(C)(C)C=O       2.13546    1.232310    1.029810   1.3868   79.73 -0.2481 -0.0537  0.1944  1313.3457  0.177746 -424.266333 -424.255229 -424.254285 -424.303172  39.030 -2012.104471 -2023.800611 -2035.655511 -1872.339391
98175    gdb_98176              CCC(=O)C(C)(O)C=O       2.13306    1.296070    1.044400   1.5298   72.83 -0.2556 -0.0584  0.1971  1253.7129  0.154440 -460.199348 -460.188867 -460.187923 -460.235022  37.250 -1833.737548 -1844.046893 -1854.715801 -1706.356358
98176    gdb_98177              CC(C)(C=O)C(=O)NC       2.47999    1.079340    1.043680   3.5097   77.23 -0.2429 -0.0274  0.2154  1313.0835  0.167637 -440.333725 -440.322809 -440.321865 -440.370512  38.151 -1905.789386 -1916.714318 -1927.976222 -1772.369050
98177    gdb_98178              CNC(=O)C(C)(O)C=O       2.84680    1.106030    0.976620   4.6638   70.19 -0.2468 -0.0332  0.2136  1278.5057  0.143623 -476.259608 -476.248864 -476.247920 -476.295975  36.941 -1722.947069 -1732.202199 -1742.278111 -1602.378117
98178    gdb_98179              CC(C)(C=O)C(=O)OC       2.85569    1.113420    0.988940   3.7710   72.57 -0.2522 -0.0211  0.2311  1283.0721  0.154908 -460.209871 -460.199066 -460.198122 -460.246696  36.922 -1840.340825 -1850.446857 -1861.115765 -1713.681898
98179    gdb_98180              COC(=O)C(C)(O)C=O       2.22897    1.304430    1.212390   2.1653   65.61 -0.2528 -0.0370  0.2158  1155.9436  0.131119 -496.135044 -496.124535 -496.123591 -496.171359  35.715 -1657.052976 -1665.567018 -1675.049934 -1543.188958
98180    gdb_98181               CC(C)(CO)C(=O)CO       3.01111    0.959410    0.875670   2.5252   75.02 -0.2386 -0.0092  0.2295  1409.8625  0.178209 -461.364584 -461.353307 -461.352363 -461.400938  40.232 -1937.082005 -1948.668959 -1960.523859 -1796.756560
98181    gdb_98182               CC(O)(CO)C(=O)CO       2.91550    0.979990    0.935320   3.8726   68.24 -0.2609 -0.0276  0.2333  1340.7188  0.155118 -497.307542 -497.296936 -497.295992 -497.343371  38.252 -1764.954404 -1775.184683 -1785.853591 -1637.414454
98182    gdb_98183               CCC(=O)C(C)(C)CC       2.88434    0.949730    0.866720   2.3734   89.07 -0.2351 -0.0062  0.2289  1537.1916  0.225230 -389.526676 -389.514935 -389.513991 -389.563992  42.713 -2311.462659 -2326.313915 -2340.540799 -2145.511002
98183    gdb_98184               CCC(=O)C(C)(C)CO       2.97344    0.959120    0.875740   1.2072   81.87 -0.2375 -0.0078  0.2297  1468.3285  0.201825 -425.451232 -425.439696 -425.438752 -425.487971  41.497 -2127.787638 -2140.989799 -2154.030692 -1974.588845
98184    gdb_98185               CCC(=O)C(C)(C)OC       2.43594    1.112350    0.931120   2.4909   82.48 -0.2386 -0.0084  0.2302  1421.4675  0.200992 -425.447213 -425.435673 -425.434729 -425.484323  41.261 -2125.265679 -2138.465331 -2151.506223 -1972.299693
98185    gdb_98186               CCC(=O)C(C)(O)CC       2.76921    0.962240    0.922500   2.4581   82.31 -0.2372 -0.0074  0.2298  1473.8478  0.201154 -425.459173 -425.447558 -425.446614 -425.496386  41.784 -2132.770687 -2145.923275 -2158.964167 -1979.869334
98186    gdb_98187               CCC(=O)C(C)(O)CO       2.89179    0.971400    0.924880   2.3889   75.10 -0.2386 -0.0106  0.2280  1409.8496  0.178258 -461.384089 -461.372953 -461.372009 -461.420637  40.032 -1949.321568 -1960.997000 -1972.851900 -1809.117860
98187    gdb_98188               CCC(C)(C)C(=O)CO       2.91302    0.950520    0.868220   3.6866   82.19 -0.2363 -0.0073  0.2291  1477.7224  0.201692 -425.440114 -425.428677 -425.427733 -425.476899  41.425 -2120.810993 -2134.075278 -2147.116170 -1967.641066
98188    gdb_98189               CCC(C)(C)C(=O)NC       2.92372    0.983670    0.890120   3.2073   86.63 -0.2377  0.0379  0.2756  1483.2448  0.214598 -405.593552 -405.581705 -405.580761 -405.631424  42.114 -2204.823780 -2218.719339 -2232.353227 -2045.598391
98189    gdb_98190               CCC(C)(C)C(=O)OC       2.96856    1.012630    0.917140   1.6270   82.36 -0.2621  0.0182  0.2802  1434.4798  0.202467 -425.473462 -425.462054 -425.461110 -425.510328  40.603 -2141.737163 -2155.019646 -2168.060538 -1988.618064
98190    gdb_98191               CCC(C)(O)C(=O)CO       2.82915    0.967840    0.927700   3.9387   75.33 -0.2601 -0.0241  0.2360  1406.8501  0.178121 -461.382831 -461.371759 -461.370815 -461.419222  39.964 -1948.532162 -1960.247755 -1972.102655 -1808.229934
98191    gdb_98192               CCC(C)(O)C(=O)NC       2.91097    0.997060    0.927160   2.5938   79.79 -0.2319  0.0365  0.2684  1425.3375  0.191488 -441.529736 -441.518470 -441.517526 -441.566166  40.452 -2028.445433 -2040.927842 -2053.375738 -1881.430114
98192    gdb_98193               CCC(C)(O)C(=O)OC       2.66780    1.055460    0.988730   2.0704   75.48 -0.2550  0.0088  0.2639  1363.7592  0.178629 -461.403158 -461.391920 -461.390976 -461.440057  39.514 -1961.287537 -1972.898964 -1984.753864 -1821.304084
98193    gdb_98194               CC(C)(CO)C(=O)NC       3.00525    0.994120    0.901470   1.9725   79.40 -0.2400  0.0374  0.2773  1414.3189  0.191174 -441.518724 -441.507105 -441.506161 -441.556397  40.882 -2021.535304 -2033.796202 -2046.244098 -1875.299979
98194    gdb_98195               CC(C)(C(=O)NC)OC       2.41809    1.172400    0.964420   3.1386   80.18 -0.2383  0.0407  0.2790  1364.7244  0.190873 -441.518159 -441.506695 -441.505751 -441.555411  40.297 -2021.180761 -2033.538923 -2045.986819 -1874.681255
98195    gdb_98196               CNC(=O)C(C)(O)CO       2.84170    1.020780    0.963840   2.9529   72.71 -0.2377  0.0360  0.2738  1348.7894  0.168321 -477.455380 -477.444441 -477.443496 -477.491597  38.952 -1845.453141 -1856.363012 -1867.624289 -1711.419101
98196    gdb_98197               CC(C)(C(=O)OC)NC       2.49827    1.135820    0.987710   2.2294   79.23 -0.2186  0.0165  0.2351  1358.6630  0.191042 -441.509868 -441.498549 -441.497604 -441.546506  40.050 -2015.978084 -2028.427235 -2040.874504 -1869.093287
98197    gdb_98198               CC(C)(CO)C(=O)OC       3.04796    1.022500    0.928090   0.4409   75.28 -0.2644  0.0172  0.2816  1367.5309  0.178939 -461.397480 -461.386271 -461.385327 -461.433881  39.412 -1957.724541 -1969.354165 -1981.209065 -1817.428589
98198    gdb_98199               CC(C)(C(=O)OC)OC       3.02002    1.064630    0.961650   2.6600   75.95 -0.2540  0.0181  0.2722  1355.2111  0.178083 -461.385092 -461.373820 -461.372876 -461.422139  39.194 -1949.950960 -1961.541051 -1973.395951 -1810.060378
98199    gdb_98200               COC(=O)C(C)(N)CO       2.74606    1.046950    0.985690   3.4855   71.94 -0.2464  0.0050  0.2514  1326.4489  0.168996 -477.446749 -477.436079 -477.435135 -477.483430  38.021 -1840.037111 -1851.115782 -1862.377686 -1706.294235
98200    gdb_98201               COC(=O)C(C)(O)CO       3.18251    1.032520    0.940730   0.9055   68.37 -0.2576  0.0111  0.2687  1323.2860  0.155475 -497.323547 -497.312735 -497.311791 -497.359813  37.918 -1774.997685 -1785.098698 -1795.767606 -1647.731957
98201    gdb_98202               CC(C)(C(=O)CO)OC       2.48320    1.121920    0.939630   3.7889   75.43 -0.2607 -0.0249  0.2358  1354.3789  0.177781 -461.371107 -461.360042 -461.359097 -461.407679  39.541 -1941.175246 -1952.895232 -1964.749504 -1800.986598
98202    gdb_98203                CC#CC(C)C(=O)CO       2.19229    0.975180    0.699060   3.2520   80.94 -0.2491 -0.0263  0.2228  1614.5961  0.155075 -423.021639 -423.010578 -423.009634 -423.060553  37.517 -1858.899404 -1868.845421 -1879.514329 -1733.807367
98203    gdb_98204                CC#CC(O)C(=O)CO       2.16866    0.968690    0.730850   2.2524   74.00 -0.2597 -0.0426  0.2170  1556.3233  0.131646 -458.943727 -458.932980 -458.932036 -458.982289  36.040 -1673.675690 -1682.041012 -1691.523928 -1561.477708
98204    gdb_98205                CCC(=O)C(C)C#CC       2.02613    0.979920    0.728480   2.5754   88.31 -0.2328 -0.0119  0.2209  1659.6376  0.178256 -387.098550 -387.086885 -387.085941 -387.137877  39.335 -2043.494981 -2054.839716 -2066.694616 -1905.547168
98205    gdb_98206                CCC(=O)C(O)C#CC       2.10670    0.974900    0.727440   3.2481   80.92 -0.2468 -0.0276  0.2193  1616.6808  0.155029 -423.023177 -423.012059 -423.011114 -423.062259  37.498 -1859.864512 -1869.774762 -1880.443043 -1734.877897
98206    gdb_98207                CNC(=O)C(C)C#CC       2.19818    1.007160    0.722970   3.8605   85.99 -0.2344  0.0363  0.2707  1610.9243  0.168248 -403.167686 -403.156305 -403.155361 -403.206287  38.318 -1938.274272 -1948.908040 -1960.169944 -1806.248261
98207    gdb_98208                CNC(=O)C(N)C#CC       2.16689    1.024180    0.720590   4.1715   82.09 -0.2312  0.0283  0.2596  1589.0800  0.157504 -419.209458 -419.198233 -419.197289 -419.247658  37.756 -1815.882407 -1825.724885 -1836.393793 -1689.982138
98208    gdb_98209                CNC(=O)C(O)C#CC       2.18632    1.017180    0.726280   4.5924   78.35 -0.2444  0.0196  0.2640  1570.5012  0.144929 -439.090951 -439.080078 -439.079134 -439.129070  36.513 -1753.789136 -1762.963945 -1773.039857 -1634.575604
98209    gdb_98210                COC(=O)C(C)C#CC       2.20955    0.980160    0.758920   1.7439   81.42 -0.2447  0.0103  0.2549  1583.6166  0.155567 -423.040419 -423.029151 -423.028207 -423.079570  37.151 -1870.684023 -1880.500146 -1891.169054 -1745.740706
98210    gdb_98211                COC(=O)C(N)C#CC       2.21897    1.008820    0.749880   2.1709   77.58 -0.2410  0.0089  0.2499  1554.7952  0.144611 -439.082159 -439.070896 -439.069951 -439.122131  36.711 -1748.272077 -1757.202158 -1767.277442 -1630.221319
98211    gdb_98212                COC(=O)C(O)C#CC       2.25544    0.990980    0.762270   3.0141   74.05 -0.2520 -0.0016  0.2504  1533.8309  0.132300 -458.963030 -458.952224 -458.951280 -459.002380  35.550 -1685.788496 -1694.116795 -1703.599711 -1574.084991
98212    gdb_98213              CC(=O)C(O)C(=O)CO       2.62959    1.072760    0.905600   3.2775   66.33 -0.2652 -0.0554  0.2098  1311.0518  0.131229 -496.122874 -496.112633 -496.111689 -496.159625  35.272 -1649.416192 -1658.098406 -1667.581322 -1535.825767
98213    gdb_98214              CC(C(C)=O)C(=O)CO       2.71672    1.058890    0.868830   4.8192   72.45 -0.2592 -0.0329  0.2264  1383.0787  0.154745 -460.198732 -460.188037 -460.187093 -460.235790  36.998 -1833.351002 -1843.526061 -1854.194969 -1706.838285
98214    gdb_98215              CC(C(N)=O)C(=O)CO       2.33148    1.164500    0.914820   5.1772   68.88 -0.2631 -0.0300  0.2331  1310.2161  0.144551 -476.271062 -476.260461 -476.259516 -476.309363  36.549 -1730.134557 -1739.479421 -1749.554705 -1610.779207
98215    gdb_98216              CCC(=N)N(C)C(=O)C       2.67462    1.149380    0.850230   3.9768   82.43 -0.2503 -0.0093  0.2410  1417.4364  0.180852 -420.444942 -420.434446 -420.433502 -420.480954  37.726 -1963.308116 -1975.385154 -1987.240054 -1822.663896
98216    gdb_98217              CCC(=N)N(C)C(=O)N       2.68381    1.185610    0.846090   4.4252   78.95 -0.2468  0.0121  0.2589  1379.7196  0.170845 -436.509254 -436.499216 -436.498272 -436.545027  36.885 -1855.060304 -1866.535561 -1877.797465 -1720.643483
98217    gdb_98218              CCC(=O)C(C)C(C)=O       2.25238    1.127460    0.956320   1.3857   79.89 -0.2440 -0.0419  0.2021  1383.9448  0.178287 -424.278385 -424.267338 -424.266394 -424.315334  38.630 -2019.667209 -2031.399118 -2043.254018 -1879.971156
98218    gdb_98219              CCC(=O)C(C)C(N)=O       2.82472    0.944440    0.903520   2.4447   76.53 -0.2413 -0.0291  0.2122  1430.8953  0.168696 -440.352810 -440.342227 -440.341283 -440.389366  37.509 -1917.765395 -1928.899288 -1940.161192 -1784.200105
98219    gdb_98220              CCC(=O)C(O)C(C)=O       2.39061    1.164320    0.901430   0.4551   73.41 -0.2486 -0.0460  0.2027  1356.3527  0.154951 -460.208575 -460.198129 -460.197185 -460.244969  36.728 -1839.527573 -1849.858881 -1860.527789 -1712.598190
98220    gdb_98221              CCC(=O)C(O)C(N)=O       2.46526    1.184260    0.895560   0.8084   69.62 -0.2503 -0.0327  0.2176  1323.1853  0.145426 -476.284933 -476.274997 -476.274053 -476.320483  35.690 -1738.838734 -1748.600892 -1758.676804 -1617.757108
98221    gdb_98222              CCC(=O)N(C)C(=N)C       3.02887    1.086090    0.820380   1.3464   83.18 -0.2442 -0.0054  0.2388  1439.8022  0.181002 -420.451053 -420.440422 -420.439478 -420.488033  37.607 -1967.142824 -1979.135148 -1990.990048 -1827.106033
98222    gdb_98223              CCC(=O)N(C)C(=O)C       3.21864    1.037590    0.815290   5.6256   77.95 -0.2338 -0.0155  0.2183  1447.6635  0.167697 -440.339132 -440.328408 -440.327464 -440.376055  37.288 -1909.182327 -1920.227741 -1931.489645 -1775.847332
98223    gdb_98224              CCC(=O)N(C)C(=O)N       3.21808    1.082060    0.822130   2.2758   74.11 -0.2633 -0.0064  0.2569  1387.9197  0.158069 -456.427598 -456.417464 -456.416520 -456.463268  36.147 -1816.091367 -1826.617831 -1837.286739 -1688.347477
98224    gdb_98225              CC(=N)N(C)C(=O)CO       3.08166    1.096420    0.823620   2.1181   76.08 -0.2572 -0.0194  0.2379  1372.7876  0.158029 -456.375538 -456.365540 -456.364596 -456.411467  35.706 -1783.423249 -1794.035053 -1804.703961 -1655.841884
98225    gdb_98226              CC(=O)N(C)C(=N)CO       2.73167    1.175920    0.840790   2.7308   75.46 -0.2484 -0.0089  0.2395  1358.1438  0.158146 -456.373928 -456.363827 -456.362883 -456.409844  36.065 -1782.412959 -1792.960130 -1803.629038 -1654.823437
98226    gdb_98227              CC(=O)N(C)C(=O)CN       3.24489    1.034950    0.810890   5.0049   74.20 -0.2331 -0.0189  0.2141  1417.6531  0.157090 -456.381839 -456.371142 -456.370197 -456.418914  36.759 -1787.377183 -1797.550359 -1808.218639 -1660.514943
98227    gdb_98228              CC(=O)N(C)C(=O)CO       3.28233    1.050310    0.815050   5.7937   70.93 -0.2503 -0.0291  0.2212  1380.7935  0.144817 -476.263467 -476.253432 -476.252488 -476.299326  35.275 -1725.368626 -1735.068660 -1745.144572 -1604.480900
98228    gdb_98229              CN(C(=O)CO)C(=N)N       3.21668    1.099190    0.831720   1.6953   72.35 -0.2396 -0.0139  0.2257  1338.3700  0.147099 -472.439015 -472.429290 -472.428346 -472.474106  35.361 -1674.651466 -1684.545400 -1694.621312 -1552.921623
98229    gdb_98230              CN(C(=N)CO)C(=O)N       3.24066    1.065710    0.813000   3.1389   71.31 -0.2433  0.0053  0.2486  1355.0414  0.147517 -472.444750 -472.435037 -472.434093 -472.479730  35.272 -1678.250230 -1688.151695 -1698.227607 -1556.450733
98230    gdb_98231              CN(C(=O)CN)C(=O)N       3.24147    1.078020    0.820630   1.0206   70.30 -0.2507 -0.0101  0.2406  1356.9842  0.147375 -472.470042 -472.459905 -472.458961 -472.506013  35.676 -1694.121188 -1703.756588 -1713.832501 -1572.943552
98231    gdb_98232              CN(C(=O)CO)C(=O)N       3.26806    1.091180    0.826520   0.3563   67.09 -0.2742 -0.0207  0.2535  1321.1509  0.134829 -492.350815 -492.341155 -492.340210 -492.385868  34.465 -1631.576111 -1640.622280 -1650.104569 -1516.559986
98232    gdb_98233      CNC(=[NH2+])C(C)C([O-])=O       2.00346    0.858410    0.818870   0.1318   76.27 -0.1856  0.0440  0.2297  1570.9575  0.155608 -456.400055 -456.388079 -456.387135 -456.440471  39.010 -1798.807887 -1808.178479 -1818.847387 -1674.042155
98233    gdb_98234      CNC(=[NH2+])C(N)C([O-])=O       1.66408    1.147700    0.976030   1.2412   71.64 -0.1752  0.0423  0.2175  1363.9479  0.144569 -472.441046 -472.429117 -472.428173 -472.480938  38.838 -1675.925937 -1684.436841 -1694.512753 -1557.208764
98234    gdb_98235      CNC(=[NH2+])C(O)C([O-])=O       2.47179    1.341350    0.933280   8.8752   68.68 -0.2284 -0.0283  0.2001  1229.9128  0.134439 -492.329522 -492.320277 -492.319333 -492.363725  33.553 -1618.214562 -1627.521148 -1637.004064 -1502.665054
98235    gdb_98236              CNC(=O)C(C)C(C)=O       2.43607    1.103730    0.955270   2.1794   77.66 -0.2401 -0.0302  0.2099  1363.5398  0.168242 -440.347700 -440.336767 -440.335823 -440.384883  37.422 -1914.558824 -1925.473088 -1936.734992 -1781.386982
98236    gdb_98237              CNC(=O)C(C)C(N)=O       2.76673    0.981730    0.955910   3.2646   74.10 -0.2384  0.0114  0.2498  1366.1365  0.158461 -456.421479 -456.410983 -456.410039 -456.458091  36.685 -1812.251640 -1822.550945 -1833.219853 -1685.098863
98237    gdb_98238              CNC(=O)C(N)C(N)=O       2.68120    1.140350    0.910720   5.5240   70.11 -0.2349  0.0023  0.2372  1308.2798  0.147616 -472.461220 -472.450966 -472.450022 -472.497058  36.254 -1688.585303 -1698.147286 -1708.223198 -1567.324209
98238    gdb_98239      CNC(=O)C([NH3+])C([O-])=O       2.46561    1.269530    0.907320   2.4654   66.28 -0.2618 -0.0022  0.2596  1267.7479  0.136283 -492.354868 -492.345443 -492.344499 -492.389965  33.198 -1634.119405 -1643.313039 -1652.795955 -1519.130891
98239    gdb_98240              CNC(=O)C(O)C(C)=O       2.63151    1.138340    0.911790   0.9822   71.12 -0.2498 -0.0335  0.2164  1323.0334  0.145214 -476.280860 -476.270735 -476.269791 -476.316733  35.349 -1736.282890 -1745.926448 -1756.002360 -1615.403949
98240    gdb_98241              CNC(=O)C(O)C(N)=O       2.73299    1.126490    0.933140   6.0327   66.74 -0.2495 -0.0021  0.2474  1284.4369  0.134577 -492.339736 -492.329653 -492.328709 -492.375722  35.343 -1624.623939 -1633.404672 -1642.887588 -1510.193280
98241    gdb_98242              CC(=N)N(C)C(=O)NC       3.06709    1.127310    0.847300   2.3612   80.43 -0.2356  0.0158  0.2514  1382.7212  0.170097 -436.510796 -436.500148 -436.499204 -436.547450  37.184 -1856.027922 -1867.120399 -1878.382303 -1722.163938
98242    gdb_98243              CC(=O)N(C)C(=O)NC       2.73556    1.235460    0.864890   2.0866   75.12 -0.2480 -0.0064  0.2415  1343.4097  0.157618 -456.422418 -456.411939 -456.410994 -456.459307  35.994 -1812.840871 -1823.150843 -1833.819124 -1685.861914
98243    gdb_98244              CNC(=O)N(C)C(=O)N       2.74593    1.262040    0.874800   3.0777   71.52 -0.2429  0.0216  0.2645  1301.6184  0.147242 -472.487851 -472.477666 -472.476721 -472.524166  35.569 -1705.296496 -1714.901776 -1724.977060 -1584.334723
98244    gdb_98245              CC(=O)N(C)C(=N)OC       3.28113    1.113970    0.845890   4.1931   75.11 -0.2434 -0.0018  0.2416  1366.8984  0.157723 -456.381562 -456.371284 -456.370340 -456.418256  35.724 -1787.203363 -1797.639465 -1808.308373 -1660.102042
98245    gdb_98246              CN(C(=O)N)C(=N)OC       2.69469    1.293480    0.898400   2.3812   71.84 -0.2479  0.0195  0.2674  1273.7801  0.147317 -472.448465 -472.438566 -472.437622 -472.483882  35.336 -1680.581426 -1690.366174 -1700.442086 -1559.056151
98246    gdb_98247              COC(=O)C(C)C(C)=O       2.41914    1.170650    0.977990   1.6206   73.32 -0.2504 -0.0284  0.2220  1308.9757  0.155477 -460.221245 -460.210538 -460.209594 -460.258355  36.468 -1847.478112 -1857.645641 -1868.314549 -1720.998026
98247    gdb_98248              COC(=O)C(C)C(N)=O       2.52784    1.226690    0.927780   4.4934   69.60 -0.2523 -0.0040  0.2483  1284.6282  0.145366 -476.294746 -476.284332 -476.283388 -476.331145  35.991 -1744.996480 -1754.458688 -1764.534600 -1624.447609
98248    gdb_98249              COC(=O)C(N)C(N)=O       2.57075    1.240550    0.927820   4.9594   66.07 -0.2383 -0.0093  0.2290  1257.4882  0.134901 -492.340142 -492.330019 -492.329075 -492.375901  35.220 -1624.878707 -1633.634340 -1643.117256 -1510.305604
98249    gdb_98250              COC(=O)C(O)C(C)=O       2.46754    1.216620    0.947580   4.2819   66.43 -0.2661 -0.0424  0.2237  1268.9428  0.131969 -496.145620 -496.135332 -496.134388 -496.182003  34.901 -1663.689511 -1672.342233 -1681.825149 -1549.868164
98250    gdb_98251              COC(=O)C(O)C(N)=O       2.61037    1.237310    0.941460   5.4010   62.56 -0.2680 -0.0104  0.2576  1234.1049  0.122217 -512.219562 -512.209807 -512.208863 -512.254906  34.068 -1561.484610 -1569.582614 -1578.472534 -1453.388655
98251    gdb_98252              CC(=N)N(C)C(=O)OC       3.12255    1.159840    0.859180   1.2395   76.43 -0.2454  0.0079  0.2533  1345.1935  0.158030 -456.391093 -456.380767 -456.379823 -456.427928  35.615 -1793.184151 -1803.590133 -1814.259041 -1666.171309
98252    gdb_98253              CC(=O)N(C)C(=O)OC       3.29795    1.114730    0.858940   4.8543   71.15 -0.2446 -0.0048  0.2398  1346.3298  0.144854 -476.281084 -476.270666 -476.269722 -476.317853  35.156 -1736.423452 -1745.883150 -1755.959062 -1616.106759
98253    gdb_98254              CN(C(=N)N)C(=O)OC       3.25614    1.164210    0.871120   1.5780   72.66 -0.2276  0.0188  0.2463  1308.6406  0.147239 -472.454087 -472.444129 -472.443185 -472.489529  35.165 -1684.109282 -1693.857007 -1703.932919 -1562.599694
98254    gdb_98255              CN(C(=O)N)C(=O)OC       3.30643    1.157100    0.866490   2.8907   67.44 -0.2637  0.0127  0.2764  1290.6816  0.134954 -492.366474 -492.356544 -492.355600 -492.401944  34.344 -1641.402274 -1650.279017 -1659.761933 -1526.647821
98255    gdb_98256              NC(=O)C(O)C(=O)CO       2.31896    1.273200    0.974380   1.7925   62.67 -0.2516 -0.0466  0.2050  1213.3428  0.122463 -512.198346 -512.188700 -512.187756 -512.234023  34.228 -1548.171380 -1556.337782 -1565.227702 -1440.284385
98256    gdb_98257               CC(C)C(C)C(=O)CO       2.66567    0.954630    0.830510   2.9531   82.37 -0.2607 -0.0233  0.2374  1515.6475  0.202273 -425.454406 -425.443185 -425.442240 -425.491364  40.444 -2129.779351 -2143.179178 -2156.219443 -1976.717983
98257    gdb_98258               CC(C)C(O)C(=O)CO       2.67330    0.981520    0.873850   1.7709   75.42 -0.2737 -0.0396  0.2342  1434.2675  0.178894 -461.383027 -461.372201 -461.371256 -461.419319  38.888 -1948.655153 -1960.525114 -1972.379386 -1808.290803
98258    gdb_98259               CC(C)N(C)C(=O)CO       2.98742    0.930090    0.845600   4.4919   80.12 -0.2455  0.0243  0.2698  1490.2996  0.191917 -441.517243 -441.506288 -441.505344 -441.553728  39.166 -2020.605963 -2033.283527 -2045.731423 -1873.625157
98259    gdb_98260               CC(N(C)C)C(=O)CO       2.87911    0.968410    0.849710   3.1871   79.89 -0.2231 -0.0265  0.1966  1467.3507  0.190802 -441.479377 -441.468464 -441.467520 -441.515790  39.177 -1996.844707 -2009.548627 -2021.996523 -1849.818721
98260    gdb_98261               CC(O)C(C)C(=O)CO       2.58330    1.018140    0.848100   4.2397   75.51 -0.2591 -0.0209  0.2382  1443.4358  0.178750 -461.381172 -461.370204 -461.369260 -461.417557  39.310 -1947.491124 -1959.271978 -1971.126878 -1807.185132
98261    gdb_98262               CC(O)C(O)C(=O)CO       2.58425    1.082210    0.810010   2.6172   69.11 -0.2680 -0.0382  0.2298  1404.9671  0.155380 -497.309587 -497.299069 -497.298125 -497.345786  37.665 -1766.237660 -1776.523160 -1787.192068 -1638.929889
98262    gdb_98263               CCC(=O)C(C)C(C)C       2.67512    0.936910    0.819920   2.3038   89.30 -0.2367 -0.0064  0.2304  1592.8132  0.225392 -389.530322 -389.518538 -389.517593 -389.567945  42.289 -2313.750557 -2328.574830 -2342.801086 -2147.991545
98263    gdb_98264               CCC(=O)C(C)C(C)O       3.05371    0.900220    0.830760   3.3648   82.51 -0.2478 -0.0217  0.2261  1547.8710  0.202656 -425.461797 -425.450631 -425.449687 -425.498479  40.225 -2134.417270 -2147.851610 -2160.892502 -1981.182710
98264    gdb_98265               CCC(=O)C(O)C(C)C       2.62178    0.974820    0.868570   2.7486   82.39 -0.2619 -0.0237  0.2382  1502.5363  0.202273 -425.461494 -425.450259 -425.449314 -425.498314  40.421 -2134.227135 -2147.618177 -2160.658442 -1981.079171
98265    gdb_98266               CCC(=O)C(O)C(C)O       2.72625    1.000120    0.873170   2.2575   75.37 -0.2636 -0.0258  0.2378  1446.6953  0.179408 -461.390799 -461.380150 -461.379206 -461.426829  38.541 -1953.532153 -1965.513183 -1977.368083 -1813.003395
98266    gdb_98267               CCC(=O)N(C)C(C)C       2.93945    0.923430    0.842300   3.3092   87.35 -0.2307  0.0384  0.2691  1559.2424  0.214709 -405.591874 -405.580233 -405.579289 -405.629392  41.196 -2203.770820 -2217.795646 -2231.429534 -2044.323293
98267    gdb_98268               CNC(=O)C(C)C(C)C       2.59449    0.994410    0.857150   3.1875   87.08 -0.2392  0.0389  0.2781  1520.7660  0.214995 -405.597797 -405.586046 -405.585102 -405.635551  41.580 -2207.487556 -2221.443356 -2235.077244 -2048.188121
98268    gdb_98269               CNC(=O)C(C)C(C)O       2.47822    1.067170    0.900100   3.4764   79.70 -0.2318  0.0420  0.2738  1425.9045  0.192188 -441.526311 -441.515104 -441.514159 -441.563010  39.794 -2026.296214 -2038.815647 -2051.262915 -1879.449696
98269    gdb_98270               CNC(=O)C(O)C(C)C       2.60513    1.013630    0.908120   3.9897   79.69 -0.2536  0.0222  0.2758  1441.1851  0.192003 -441.528774 -441.517622 -441.516678 -441.565586  39.631 -2027.841769 -2040.395714 -2052.843610 -1881.066159
98270    gdb_98271               CNC(=O)C(O)C(C)O       2.67055    1.103790    0.886050   1.7331   72.63 -0.2448  0.0184  0.2632  1375.8324  0.169256 -477.454389 -477.443710 -477.442766 -477.491126  37.787 -1844.831279 -1855.904303 -1867.166207 -1711.123544
98271    gdb_98272               CC(C)N(C)C(=O)NC       2.98677    0.952590    0.864980   3.5098   84.45 -0.2239  0.0666  0.2905  1505.6474  0.203794 -421.648575 -421.636937 -421.635993 -421.686064  40.715 -2090.747036 -2103.884565 -2116.925457 -1937.658686
98272    gdb_98273               COC(=O)C(C)C(C)C       2.76480    0.991200    0.853840   1.5033   82.74 -0.2640  0.0181  0.2821  1499.1770  0.202780 -425.474900 -425.463520 -425.462576 -425.512258  40.096 -2142.639521 -2155.939574 -2168.980466 -1989.829156
98273    gdb_98274               COC(=O)C(C)C(C)O       2.82006    0.988170    0.851750   2.5707   75.66 -0.2660  0.0133  0.2792  1448.8615  0.179220 -461.401809 -461.390676 -461.389732 -461.439100  38.924 -1960.441027 -1972.118342 -1983.973242 -1820.703558
98274    gdb_98275               COC(=O)C(C)N(C)C       2.58709    1.017290    0.960440   1.4214   79.84 -0.2086  0.0143  0.2229  1419.5146  0.191292 -441.501682 -441.490499 -441.489555 -441.538429  39.111 -2010.841295 -2023.375788 -2035.823684 -1864.024897
98275    gdb_98276               COC(=O)C(N)C(C)O       2.64285    1.077900    0.928400   2.6370   72.16 -0.2470  0.0084  0.2554  1365.1067  0.169195 -477.450454 -477.439861 -477.438917 -477.486418  37.628 -1842.362031 -1853.489021 -1864.750925 -1708.169232
98276    gdb_98277               COC(=O)C(O)C(C)C       2.54000    1.122710    0.859310   2.4888   75.94 -0.2644  0.0027  0.2670  1415.5508  0.179438 -461.402326 -461.391359 -461.390415 -461.439074  38.597 -1960.765450 -1972.546931 -1984.401831 -1820.687243
98277    gdb_98278               COC(=O)C(O)C(C)O       2.73570    1.071030    0.934810   2.2383   68.61 -0.2628  0.0008  0.2636  1344.1059  0.156583 -497.333082 -497.322733 -497.321789 -497.368769  36.661 -1780.980984 -1791.372533 -1802.041441 -1653.351928
98278    gdb_98279               CC(C)N(C)C(=O)OC       3.02282    0.974590    0.886540   2.1721   80.49 -0.2325  0.0637  0.2962  1461.8421  0.191684 -441.530925 -441.519561 -441.518617 -441.568260  39.224 -2029.191541 -2041.612454 -2054.060350 -1882.744118
98279    gdb_98280               CC(C1CC1)C(=O)CO       2.55342    1.023210    0.846260   2.9927   79.38 -0.2581 -0.0229  0.2353  1444.2270  0.180280 -424.231701 -424.221570 -424.220626 -424.267760  36.686 -1990.372579 -2002.679286 -2014.534186 -1850.118043
98280    gdb_98281               CC(C1CN1)C(=O)CO       2.61554    1.011240    0.845840   2.5095   76.09 -0.2502 -0.0305  0.2197  1420.8760  0.169126 -440.270638 -440.260666 -440.259722 -440.306519  35.698 -1866.201726 -1877.719026 -1888.980930 -1732.212867
98281    gdb_98282               CC(C1CO1)C(=O)CO       2.83000    0.950650    0.834440   1.4219   72.24 -0.2648 -0.0335  0.2313  1426.7720  0.156342 -460.153140 -460.143236 -460.142292 -460.189466  34.920 -1804.741612 -1815.413030 -1826.081938 -1677.769558
98282    gdb_98283               CC(N1CC1)C(=O)CO       2.64662    1.069150    0.893310   3.6259   76.15 -0.2523 -0.0251  0.2272  1369.4401  0.168440 -440.265643 -440.255762 -440.254818 -440.301114  35.697 -1863.067318 -1874.641722 -1885.903626 -1728.821180
98283    gdb_98284               CCC(=O)C(C)C1CC1       2.46355    1.033280    0.840470   2.3964   86.29 -0.2350 -0.0059  0.2292  1506.7404  0.203285 -388.307739 -388.297015 -388.296071 -388.344580  38.585 -2174.420341 -2188.132668 -2201.173560 -2021.541579
98284    gdb_98285               CCC(=O)C(C)C1CN1       2.51823    1.023190    0.840450   3.0598   82.86 -0.2358 -0.0137  0.2221  1482.7322  0.192164 -404.347154 -404.336581 -404.335637 -404.383962  37.572 -2050.549437 -2063.467338 -2075.915234 -1904.027341
98285    gdb_98286               CCC(=O)C(C)C1CO1       2.91216    0.913920    0.825180   2.4102   79.01 -0.2433 -0.0161  0.2272  1509.1416  0.179481 -424.229703 -424.219241 -424.218297 -424.266658  36.760 -1989.118816 -2001.217817 -2013.072717 -1849.426528
98286    gdb_98287               CCC(=O)C(C)N1CC1       2.58836    1.049880    0.896230   2.4277   83.14 -0.2359 -0.0082  0.2276  1434.0391  0.191402 -404.341973 -404.331473 -404.330529 -404.378415  37.580 -2047.298313 -2060.262022 -2072.709918 -1900.546548
98287    gdb_98288               CCC(=O)C(O)C1CC1       2.51282    1.096440    0.807640   2.9236   79.35 -0.2570 -0.0236  0.2334  1460.8444  0.180123 -424.236073 -424.225897 -424.224953 -424.272306  36.753 -1993.116049 -2005.394517 -2017.249417 -1852.970699
98288    gdb_98289               CCC(=O)C(O)C1CN1       3.06446    1.000410    0.856260   2.4928   75.71 -0.2446 -0.0304  0.2142  1420.6515  0.169566 -440.278443 -440.268645 -440.267701 -440.314126  35.246 -1871.099434 -1882.725920 -1893.987824 -1736.986328
98289    gdb_98290               CCC(=O)C(O)C1CO1       2.12828    1.342460    0.978670   1.2761   71.31 -0.2628 -0.0301  0.2327  1269.1953  0.156386 -460.156633 -460.146802 -460.145858 -460.192291  34.924 -1806.933501 -1817.650727 -1828.319635 -1679.542271
98290    gdb_98291               CCC(=O)N(C)C1CC1       3.73859    0.914030    0.790920   3.3692   85.25 -0.2213  0.0351  0.2564  1534.6093  0.192880 -404.362296 -404.351938 -404.350994 -404.398374  37.346 -2060.051179 -2073.103993 -2085.551889 -1913.071001
98291    gdb_98292               CN(C1CC1)C(=O)CO       3.81409    0.920060    0.794610   4.4636   77.93 -0.2361  0.0212  0.2574  1464.5013  0.170016 -440.287515 -440.277813 -440.276869 -440.322694  35.328 -1876.792195 -1888.478923 -1899.740827 -1742.362825
98292    gdb_98293               CNC(=O)C(C)C1CC1       2.58281    1.027830    0.866350   3.2281   83.85 -0.2379  0.0383  0.2762  1465.9723  0.192995 -404.374696 -404.364064 -404.363119 -404.411481  37.831 -2067.832290 -2080.713167 -2093.160436 -1921.295761
98293    gdb_98294               CNC(=O)C(C)C1CN1       2.64149    1.019230    0.864230   4.2777   80.34 -0.2358  0.0307  0.2665  1442.5280  0.181834 -420.413981 -420.403499 -420.402555 -420.450671  36.851 -1943.879810 -1955.965633 -1967.820533 -1803.661041
98294    gdb_98295               CNC(=O)C(C)C1CO1       2.82870    0.970030    0.855020   3.6564   76.67 -0.2455  0.0283  0.2738  1443.0840  0.169098 -440.297111 -440.286699 -440.285755 -440.334036  36.062 -1882.813772 -1894.054968 -1905.316872 -1749.480032
98295    gdb_98296               CNC(=O)C(C)N1CC1       2.53481    1.128840    0.922850   3.2601   80.88 -0.2349  0.0397  0.2746  1373.0102  0.181566 -420.413075 -420.402831 -420.401887 -420.448930  36.462 -1943.311287 -1955.546457 -1967.401357 -1802.568548
98296    gdb_98297               CNC(=O)C(O)C1CC1       2.49573    1.161880    0.829070   4.1345   76.70 -0.2507  0.0228  0.2735  1404.1001  0.169999 -440.303907 -440.293903 -440.292959 -440.339815  35.819 -1887.078323 -1898.575543 -1909.837447 -1753.106406
98297    gdb_98298               CNC(=O)C(O)C1CN1       3.05753    1.036340    0.892380   3.8182   73.13 -0.2422  0.0161  0.2583  1362.7725  0.159243 -456.345558 -456.335833 -456.334889 -456.381251  34.466 -1764.610529 -1775.393643 -1786.062551 -1636.881072
98298    gdb_98299               CNC(=O)C(O)C1CO1       2.09380    1.487680    0.986770   2.7801   68.69 -0.2579  0.0175  0.2753  1216.4036  0.146532 -476.227641 -476.218153 -476.217209 -476.262608  33.680 -1702.887489 -1712.930770 -1723.006682 -1581.440024
98299    gdb_98300               CNC(=O)N(C)C1CC1       3.80490    0.941610    0.812910   3.6247   82.09 -0.2137  0.0651  0.2788  1480.1580  0.181724 -420.418667 -420.408234 -420.407290 -420.454801  36.971 -1946.820317 -1958.936888 -1970.791788 -1806.252654
98300    gdb_98301               COC(=O)C(C)C1CC1       2.44966    1.148250    0.892880   1.6242   79.51 -0.2599  0.0185  0.2784  1393.3187  0.180704 -424.252281 -424.241974 -424.241030 -424.288619  36.388 -2003.286714 -2015.482979 -2027.337879 -1863.207253
98301    gdb_98302               COC(=O)C(C)C1CN1       2.50571    1.134270    0.890080   2.5122   76.01 -0.2455  0.0102  0.2557  1371.8266  0.169574 -440.291446 -440.281277 -440.280332 -440.327872  35.385 -1879.258933 -1890.652614 -1901.913891 -1745.612066
98302    gdb_98303               COC(=O)C(C)C1CO1       2.95504    0.973960    0.870880   2.2487   72.48 -0.2647  0.0086  0.2733  1408.2417  0.156850 -460.173766 -460.163685 -460.162740 -460.210769  34.579 -1817.684613 -1828.244961 -1838.913242 -1691.137383
98303    gdb_98304               COC(=O)C(C)N1CC1       2.53685    1.246190    0.901320   2.4926   76.54 -0.2382  0.0103  0.2485  1333.7542  0.168707 -440.284061 -440.273952 -440.273008 -440.320273  35.443 -1874.624779 -1886.056111 -1897.318015 -1740.843625
98304    gdb_98305               COC(=O)C(N)C1CN1       2.98806    1.063830    0.902930   2.9777   72.42 -0.2365  0.0052  0.2417  1347.4121  0.159271 -456.337709 -456.327852 -456.326907 -456.373425  34.563 -1759.685211 -1770.385494 -1781.053775 -1631.970186
98305    gdb_98306               COC(=O)C(N)C1CO1       3.03976    1.069180    0.895740   2.4383   68.82 -0.2469  0.0085  0.2554  1331.6293  0.146349 -476.219050 -476.209285 -476.208341 -476.254692  33.903 -1697.496559 -1707.366020 -1717.441932 -1576.472663
98306    gdb_98307               COC(=O)C(O)C1CC1       2.52455    1.193060    0.868100   2.7688   72.56 -0.2632  0.0027  0.2659  1351.5406  0.157324 -460.177958 -460.168079 -460.167135 -460.213831  34.837 -1820.315130 -1831.002236 -1841.671144 -1693.058815
98307    gdb_98308               COC(=O)C(O)C1CN1       3.09507    1.067540    0.913250   2.6149   68.88 -0.2438 -0.0034  0.2404  1319.8186  0.146798 -476.220681 -476.211216 -476.210272 -476.255814  33.343 -1698.520026 -1708.577740 -1718.653652 -1577.176728
98308    gdb_98309               COC(=O)C(O)C1CO1       2.99791    1.115790    0.950890   2.8121   65.42 -0.2626  0.0001  0.2627  1270.6982  0.133593 -496.100159 -496.090662 -496.089718 -496.135465  32.883 -1635.162325 -1644.311406 -1653.794322 -1520.665150
98309    gdb_98310               CN(C1CC1)C(=O)OC       3.86034    0.966210    0.830990   2.2503   78.09 -0.2223  0.0616  0.2839  1435.5626  0.169743 -440.301239 -440.291123 -440.290179 -440.337253  35.420 -1885.404129 -1896.831068 -1908.092972 -1751.498728
98310    gdb_98311               OCC(=O)C(O)C1CC1       2.57105    1.103500    0.811300   1.9806   72.38 -0.2720 -0.0394  0.2326  1395.5205  0.156852 -460.157643 -460.147917 -460.146973 -460.193152  35.174 -1807.567285 -1818.350400 -1829.019308 -1680.082556
98311    gdb_98312               OCC(=O)C(O)C1CN1       3.11703    1.005750    0.859450   1.7310   68.73 -0.2535 -0.0460  0.2075  1355.3132  0.146153 -476.198946 -476.189552 -476.188608 -476.234060  33.768 -1684.881118 -1694.983385 -1705.059297 -1563.525897
98312    gdb_98313               OCC(=O)C(O)C1CO1       2.95811    1.069340    0.898200   2.5272   65.23 -0.2724 -0.0427  0.2298  1297.8480  0.133012 -496.078239 -496.068825 -496.067881 -496.113635  33.236 -1621.407327 -1630.608492 -1640.091408 -1506.966629
98313    gdb_98314                CCC(=O)N(C)C=NC       4.04429    0.797580    0.677360   2.1137   87.12 -0.2371 -0.0078  0.2293  1710.8913  0.180282 -420.448340 -420.437421 -420.436476 -420.484999  37.784 -1965.440392 -1977.251994 -1989.106266 -1825.202170
98314    gdb_98315                CN=CN(C)C(=O)CO       4.13588    0.799650    0.678600   2.6234   79.96 -0.2511 -0.0215  0.2295  1640.8786  0.157067 -456.371876 -456.361435 -456.360491 -456.408171  35.992 -1781.125311 -1791.459129 -1802.128037 -1653.773614
98315    gdb_98316                CNC(=O)N(C)C=NC       4.16148    0.817230    0.692270   3.0991   84.73 -0.2292  0.0163  0.2455  1656.6327  0.169345 -436.507637 -436.496601 -436.495657 -436.545012  37.395 -1854.045622 -1864.894625 -1876.156529 -1720.634071
98316    gdb_98317                CN=CN(C)C(=N)OC       4.13371    0.824610    0.704960   0.3423   84.80 -0.2249  0.0074  0.2322  1633.8014  0.169189 -436.472751 -436.461984 -436.461040 -436.509339  36.903 -1832.154343 -1843.172146 -1854.434050 -1698.248942
98317    gdb_98318                CN=CN(C)C(=O)OC       4.22835    0.836260    0.707440   1.5769   80.30 -0.2374  0.0057  0.2431  1608.3434  0.157276 -456.387477 -456.376835 -456.375891 -456.423833  35.818 -1790.915079 -1801.122767 -1811.791675 -1663.601660
98318    gdb_98319                CC(CC#C)C(=O)CO       4.14055    0.742380    0.714600   2.3849   78.42 -0.2622 -0.0314  0.2308  1610.7589  0.155345 -423.011473 -423.000986 -423.000042 -423.047881  37.220 -1852.520147 -1862.826355 -1873.495263 -1725.855573
98319    gdb_98320                CC(CC#N)C(=O)CO       4.23581    0.745700    0.708590   1.6268   73.25 -0.2810 -0.0452  0.2358  1579.8442  0.145007 -439.119143 -439.108986 -439.108042 -439.155391  35.207 -1771.479870 -1781.103975 -1791.179887 -1651.092268
98320    gdb_98321                CCC(=O)C(C)CC#C       4.10594    0.743760    0.707310   2.3239   85.45 -0.2426 -0.0143  0.2283  1681.9189  0.178385 -387.088359 -387.077282 -387.076338 -387.125548  39.108 -2037.100037 -2048.813747 -2060.668647 -1897.810609
98321    gdb_98322                CCC(=O)C(C)CC#N       4.17540    0.746840    0.703860   3.8859   80.26 -0.2595 -0.0282  0.2312  1649.4319  0.168154 -403.197061 -403.186355 -403.185411 -403.234082  36.991 -1956.707349 -1967.764685 -1979.026589 -1823.689874
98322    gdb_98323                CCC(=O)C(O)CC#C       1.83068    1.330150    0.822190   2.4453   77.70 -0.2627 -0.0277  0.2350  1402.6901  0.155332 -423.016300 -423.005874 -423.004930 -423.052741  37.190 -1855.549133 -1865.893619 -1876.562527 -1728.905267
98323    gdb_98324                CCC(=O)C(O)CC#N       3.53400    0.826200    0.699970   5.3569   73.73 -0.2853 -0.0475  0.2378  1578.9833  0.144886 -439.121033 -439.110884 -439.109940 -439.157429  35.213 -1772.665862 -1782.294987 -1792.370899 -1652.371132
98324    gdb_98325                CCC(=O)N(C)CC#C       3.53016    0.862840    0.767750   3.2342   83.41 -0.2421  0.0266  0.2688  1549.6053  0.167850 -403.144728 -403.133893 -403.132949 -403.181662  37.824 -1923.867920 -1934.844308 -1946.106212 -1790.795852
98325    gdb_98326                CCC(=O)N(C)CC#N       3.44420    0.875790    0.779130   4.4474   78.27 -0.2618  0.0092  0.2710  1508.3603  0.157509 -419.251680 -419.241195 -419.240251 -419.288599  35.765 -1842.377092 -1852.683927 -1863.352835 -1715.672984
98326    gdb_98327                CN(CC#C)C(=O)CO       3.59370    0.868720    0.772000   4.1039   76.02 -0.2550  0.0134  0.2684  1479.6445  0.144841 -439.069245 -439.058991 -439.058046 -439.105436  35.903 -1740.168426 -1749.731663 -1759.806947 -1619.745056
98327    gdb_98328                CN(CC#N)C(=O)CO       3.54630    0.877720    0.778760   3.7449   70.98 -0.2699 -0.0040  0.2659  1443.4580  0.134378 -455.174809 -455.164849 -455.163905 -455.211028  33.970 -1657.806614 -1666.665159 -1676.148075 -1543.778189
98328    gdb_98329                CNC(=O)C(C)CC#C       3.94415    0.758060    0.744400   3.3818   83.21 -0.2444  0.0278  0.2722  1619.8492  0.168014 -403.155523 -403.144492 -403.143548 -403.193076  38.382 -1930.641880 -1941.495276 -1952.757180 -1797.958240
98329    gdb_98330                CNC(=O)C(C)CC#N       4.12508    0.762810    0.732530   5.0451   77.89 -0.2607  0.0135  0.2742  1590.0051  0.157857 -419.264416 -419.253782 -419.252838 -419.301611  36.233 -1850.369046 -1860.582383 -1871.251291 -1723.838132
98330    gdb_98331                CNC(=O)C(N)CC#N       4.34522    0.812040    0.704010   4.1262   74.70 -0.2529  0.0132  0.2661  1556.6269  0.147624 -435.313205 -435.303062 -435.302118 -435.349245  35.200 -1732.380412 -1742.012675 -1752.088587 -1611.502098
98331    gdb_98332                CNC(=O)C(O)CC#C       1.84575    1.456530    0.856750   3.7426   74.80 -0.2567  0.0166  0.2733  1329.4315  0.145288 -439.086719 -439.076511 -439.075567 -439.122793  36.105 -1751.133518 -1760.725621 -1770.801533 -1630.636730
98332    gdb_98333                CNC(=O)C(O)CC#N       3.50439    0.850320    0.729670   6.3207   71.02 -0.2756 -0.0037  0.2720  1517.1324  0.134614 -455.189107 -455.179026 -455.178082 -455.225519  34.421 -1666.778738 -1675.561354 -1685.044270 -1552.871422
98333    gdb_98334                CNC(=O)N(C)CC#C       3.75765    0.881720    0.775850   3.6791   80.30 -0.2344  0.0413  0.2757  1503.3802  0.156810 -419.200950 -419.190048 -419.189104 -419.237939  37.417 -1810.543560 -1820.588724 -1831.257632 -1683.883378
98334    gdb_98335                CNC(=O)N(C)CC#N       3.19018    0.930460    0.842210   4.6205   74.62 -0.2534  0.0201  0.2735  1421.2385  0.146552 -435.308523 -435.298017 -435.297073 -435.345274  35.335 -1729.442414 -1738.846892 -1748.922804 -1609.010260
98335    gdb_98336                CN(CC#N)C(=N)OC       2.32748    1.204310    0.933110   3.2471   74.35 -0.2430  0.0177  0.2608  1305.2311  0.146599 -435.275277 -435.265111 -435.264167 -435.311691  34.781 -1708.580250 -1718.198081 -1728.273993 -1587.936625
98336    gdb_98337                COC(=O)C(C)CC#C       4.26162    0.793160    0.726320   1.8014   78.37 -0.2620  0.0102  0.2721  1581.3588  0.155701 -423.032694 -423.022033 -423.021089 -423.069533  36.941 -1865.836516 -1876.033537 -1886.702445 -1739.442398
98337    gdb_98338                COC(=O)C(C)CC#N       4.31066    0.796580    0.723490   4.3067   73.21 -0.2857 -0.0036  0.2821  1549.1196  0.145440 -439.141159 -439.130857 -439.129913 -439.177844  34.855 -1785.295108 -1794.828225 -1804.904137 -1665.181728
98338    gdb_98339                COC(=O)C(N)CC#C       3.28586    0.883320    0.745520   2.1217   75.22 -0.2457  0.0036  0.2493  1518.9468  0.144832 -439.074490 -439.063864 -439.062920 -439.111182  36.585 -1743.459710 -1752.789514 -1762.865426 -1623.350723
98339    gdb_98340                COC(=O)C(N)CC#N       3.59149    0.862840    0.755780   3.9000   70.17 -0.2548 -0.0118  0.2430  1481.3505  0.134681 -455.183092 -455.172994 -455.172050 -455.219446  34.334 -1663.004272 -1671.776220 -1681.259136 -1549.060560
98340    gdb_98341                COC(=O)C(O)CC#C       3.51543    0.885220    0.741450   3.0702   71.90 -0.2570 -0.0067  0.2503  1497.9358  0.132267 -458.956769 -458.946521 -458.945577 -458.992976  35.459 -1681.859662 -1690.538111 -1700.021027 -1568.183897
98341    gdb_98342                COC(=O)C(O)CC#N       3.51986    0.886350    0.740310   5.9847   66.74 -0.2894 -0.0214  0.2680  1468.5370  0.122026 -475.064378 -475.054510 -475.053566 -475.100411  33.341 -1600.781107 -1608.808829 -1617.698749 -1493.373529
98342    gdb_98343                CN(CC#C)C(=O)OC       3.53632    0.919340    0.817040   2.1775   76.06 -0.2452  0.0369  0.2820  1441.4073  0.144704 -439.082994 -439.072366 -439.071422 -439.120183  35.878 -1748.796047 -1758.124596 -1768.200508 -1628.998931
98343    gdb_98344                CN(CC#N)C(=O)OC       3.42101    0.939810    0.835470   4.1535   70.90 -0.2639  0.0166  0.2805  1395.3258  0.134361 -455.189683 -455.179400 -455.178456 -455.226710  33.837 -1667.140183 -1675.796042 -1685.278958 -1553.618785
98344    gdb_98345                OCC(=O)C(O)CC#C       3.65335    0.824990    0.702390   1.3220   71.98 -0.2661 -0.0490  0.2171  1541.9600  0.131654 -458.934547 -458.924358 -458.923414 -458.971079  35.831 -1667.915157 -1676.630629 -1686.113545 -1554.443332
98345    gdb_98346                OCC(=O)C(O)CC#N       3.66179    0.820910    0.706010   3.2125   66.78 -0.2950 -0.0638  0.2312  1511.5110  0.121340 -475.041019 -475.031169 -475.030225 -475.077503  33.785 -1586.123124 -1594.162142 -1603.052062 -1478.998552
98346    gdb_98347                CC(CC=O)C(=O)CO       4.13455    0.708270    0.683020   2.2038   73.43 -0.2598 -0.0404  0.2194  1654.5815  0.154995 -460.187204 -460.176571 -460.175627 -460.225178  36.112 -1826.117078 -1836.331042 -1846.999950 -1700.179160
98347    gdb_98348                CC(NC=O)C(=O)CO       3.81549    0.818220    0.739580   1.1662   70.28 -0.2599 -0.0451  0.2148  1517.8395  0.145077 -476.263712 -476.253560 -476.252616 -476.300394  35.119 -1725.522366 -1735.148981 -1745.224893 -1605.151079
98348    gdb_98349                CC(OC=N)C(=O)CO       2.59749    0.967360    0.741360   3.8875   71.81 -0.2704 -0.0388  0.2316  1497.7055  0.143959 -476.230272 -476.219993 -476.219049 -476.267180  35.365 -1704.538465 -1714.085387 -1724.161299 -1584.308995
98349    gdb_98350                CC(OC=O)C(=O)CO       2.47794    0.991780    0.747310   3.0839   67.11 -0.2782 -0.0457  0.2326  1461.9322  0.131686 -496.132906 -496.122806 -496.121862 -496.169705  34.387 -1655.711362 -1664.482055 -1673.964971 -1542.151058
98350    gdb_98351                CCC(=O)C(C)CC=O       4.11340    0.716900    0.676080   3.5538   80.56 -0.2483 -0.0282  0.2201  1721.0894  0.178145 -424.264321 -424.253137 -424.252193 -424.302859  37.928 -2010.841923 -2022.487862 -2034.342762 -1872.142981
98351    gdb_98352                CCC(=O)C(C)NC=O       3.71454    0.820410    0.735900   2.9053   77.33 -0.2508 -0.0290  0.2217  1586.5617  0.168450 -440.342289 -440.331762 -440.330818 -440.378971  36.701 -1911.163373 -1922.332406 -1933.594310 -1777.677149
98352    gdb_98353                CCC(=O)C(C)OC=N       2.50552    0.969020    0.735540   2.1182   78.76 -0.2504 -0.0222  0.2282  1564.8720  0.167106 -440.307930 -440.297109 -440.296164 -440.345679  37.132 -1889.602791 -1900.587337 -1911.848613 -1756.786119
98353    gdb_98354                CCC(=O)C(C)OC=O       2.38291    0.998480    0.741120   1.5122   73.98 -0.2585 -0.0290  0.2295  1526.9372  0.154909 -460.210993 -460.200381 -460.199437 -460.248505  36.115 -1841.044890 -1851.272032 -1861.940940 -1714.817062
98354    gdb_98355                CCC(=O)C(O)CC=O       3.03116    0.821760    0.675060   2.8404   73.93 -0.2502 -0.0380  0.2122  1641.5424  0.155122 -460.193218 -460.182673 -460.181728 -460.230668  36.102 -1829.890918 -1840.160102 -1850.828383 -1703.624184
98355    gdb_98356                CCC(=O)N(C)CC=O       3.71887    0.805840    0.705610   3.8362   78.46 -0.2434 -0.0306  0.2128  1620.9064  0.167506 -440.324318 -440.313414 -440.312470 -440.362015  36.774 -1899.886409 -1910.818871 -1922.080775 -1767.037106
98356    gdb_98357                CN(CC=O)C(=O)CO       3.75429    0.811710    0.709400   3.0225   71.11 -0.2553 -0.0410  0.2143  1548.9813  0.144422 -476.248213 -476.237865 -476.236921 -476.285221  34.932 -1715.796604 -1725.300227 -1735.376139 -1595.629885
98357    gdb_98358                CNC(=O)C(C)CC=O       3.62663    0.745980    0.710130   4.9669   78.17 -0.2482 -0.0253  0.2229  1654.2362  0.167784 -440.331346 -440.320247 -440.319303 -440.369960  37.213 -1904.296542 -1915.106640 -1926.368544 -1772.022665
98358    gdb_98359                CNC(=O)C(C)NC=O       1.89097    1.477250    0.908130   2.1541   74.28 -0.2391  0.0080  0.2471  1308.2844  0.158475 -456.411049 -456.400731 -456.399787 -456.446933  35.797 -1805.706721 -1816.117723 -1826.786631 -1678.097118
98359    gdb_98360                CNC(=O)C(C)OC=N       2.13562    1.142480    0.833270   1.2129   75.74 -0.2447  0.0102  0.2550  1426.5394  0.157363 -456.378487 -456.367895 -456.366951 -456.415937  36.036 -1785.273773 -1795.512837 -1806.181745 -1658.646849
98360    gdb_98361                CNC(=O)C(C)OC=O       2.39507    1.025960    0.780190   0.5522   71.51 -0.2560 -0.0061  0.2499  1463.8369  0.145025 -476.281207 -476.270753 -476.269809 -476.318530  35.124 -1736.500636 -1745.937743 -1756.013655 -1616.531582
98361    gdb_98362                CNC(=O)C(O)CC=O       2.99185    0.852580    0.699460   3.8513   71.15 -0.2472 -0.0247  0.2225  1578.6360  0.144866 -476.260855 -476.250400 -476.249456 -476.298182  35.309 -1723.729572 -1733.166053 -1743.241965 -1603.763029
98362    gdb_98363                CNC(=O)N(C)CC=O       3.81261    0.822890    0.721560   4.5740   75.44 -0.2366 -0.0265  0.2101  1568.9264  0.156263 -456.381213 -456.370066 -456.369122 -456.420445  36.460 -1786.984362 -1796.875159 -1807.544067 -1661.475660
98363    gdb_98364                COC(=O)C(C)CC=O       4.26088    0.759390    0.680870   3.5525   73.58 -0.2532 -0.0236  0.2296  1634.0337  0.155419 -460.209120 -460.198423 -460.197479 -460.246906  35.773 -1839.869566 -1850.043369 -1860.712277 -1713.813675
98364    gdb_98365                COC(=O)C(C)NC=O       3.85263    0.862120    0.773790   3.5202   70.46 -0.2518 -0.0029  0.2489  1483.6476  0.145652 -476.285432 -476.275247 -476.274303 -476.321614  34.710 -1739.151861 -1748.757769 -1758.833681 -1618.466820
98365    gdb_98366                COC(=O)C(C)OC=N       2.13450    1.270500    0.838430   2.6196   71.52 -0.2584 -0.0032  0.2552  1368.5697  0.144607 -476.248637 -476.238254 -476.237310 -476.286021  34.920 -1716.062667 -1725.544328 -1735.620241 -1596.131892
98366    gdb_98367                COC(=O)C(C)OC=O       2.14076    1.261750    0.827780   2.8586   66.92 -0.2796 -0.0150  0.2646  1354.3512  0.132320 -496.152359 -496.142122 -496.141178 -496.189563  33.957 -1667.918294 -1676.603019 -1686.085935 -1554.612132
98367    gdb_98368                COC(=O)C(O)CC=O       3.04042    0.874410    0.711270   3.6093   66.91 -0.2494 -0.0251  0.2242  1535.0894  0.132269 -496.135531 -496.125288 -496.124343 -496.172434  34.229 -1657.358573 -1666.039533 -1675.521821 -1543.863530
98368    gdb_98369                CN(CC=O)C(=O)OC       3.85249    0.843190    0.735730   3.4293   71.27 -0.2443 -0.0314  0.2129  1523.9959  0.144401 -476.262741 -476.252121 -476.251177 -476.300117  34.839 -1724.913054 -1734.245996 -1744.321908 -1604.977259
98369    gdb_98370                OCC(=O)C(O)CC=O       3.12910    0.816190    0.676590   1.0990   67.07 -0.2582 -0.0536  0.2046  1577.3652  0.131708 -496.113533 -496.103341 -496.102397 -496.150739  34.619 -1643.554630 -1652.267593 -1661.750509 -1530.249722
98370    gdb_98371               CCC(=O)C(C=O)C#C       2.18611    1.176390    0.820160   3.8631   75.93 -0.2501 -0.0372  0.2129  1394.0421  0.130629 -421.817299 -421.806878 -421.805934 -421.854644  35.511 -1731.016834 -1739.587352 -1749.070268 -1618.311198
98371    gdb_98372               CNC(=O)C(C=O)C#C       2.30945    1.297580    0.860890   1.6126   73.70 -0.2551 -0.0534  0.2017  1300.8844  0.120677 -437.886016 -437.875941 -437.874997 -437.922022  34.399 -1625.533199 -1633.431655 -1642.321575 -1518.364702
98372    gdb_98373               COC(=O)C(C=O)C#C       1.94401    1.297250    1.002320   3.2167   69.51 -0.2588 -0.0442  0.2147  1242.7655  0.108182 -457.758293 -457.748293 -457.747349 -457.794965  33.251 -1557.656806 -1564.713772 -1573.010696 -1457.643794
98373    gdb_98374               OCC(=O)C(C=O)C#C       2.22271    1.196400    0.814900   2.8390   68.90 -0.2632 -0.0515  0.2118  1331.6567  0.107416 -457.738249 -457.728353 -457.727409 -457.774499  33.787 -1545.079015 -1552.201242 -1560.498166 -1444.801194
98374    gdb_98375               CCC(=N)N(C=N)C=O       2.35742    1.229260    0.816060   1.0060   77.55 -0.2547 -0.0388  0.2159  1378.0517  0.147499 -435.296499 -435.287045 -435.286101 -435.331615  33.674 -1721.897246 -1731.961863 -1742.037775 -1600.439114
98375    gdb_98376               CCC(=N)N(C=O)C=O       2.97579    1.019140    0.830700   3.8164   72.78 -0.2650 -0.0502  0.2148  1386.4918  0.133388 -455.182457 -455.172680 -455.171736 -455.218210  33.494 -1662.605803 -1671.579182 -1681.062098 -1548.284959
98376    gdb_98377               CCC(=O)N(C=N)C=N       2.59790    1.206070    0.831950   1.0722   78.35 -0.2605 -0.0217  0.2388  1362.7286  0.146948 -435.303123 -435.293431 -435.292487 -435.338632  34.103 -1726.053866 -1735.969136 -1746.045048 -1604.842345
98377    gdb_98378               CCC(=O)N(C=N)C=O       3.06944    1.063750    0.802370   3.0038   73.64 -0.2588 -0.0388  0.2200  1391.4520  0.133854 -455.189268 -455.179470 -455.178526 -455.225142  33.506 -1666.879767 -1675.839968 -1685.322884 -1552.634851
98378    gdb_98379               CCC(=O)N(C=O)C=O       3.14797    1.050330    0.796090   4.6927   68.53 -0.2610 -0.0491  0.2119  1377.4777  0.121073 -475.085600 -475.075812 -475.074867 -475.121989  32.790 -1614.098103 -1622.176026 -1631.065318 -1506.913918
98379    gdb_98380               CNC(=N)N(C=N)C=O       2.32063    1.282310    0.874160   1.7045   74.37 -0.2426 -0.0338  0.2089  1307.8321  0.136117 -451.350921 -451.341412 -451.340468 -451.385891  33.422 -1607.443370 -1616.584293 -1626.067209 -1492.270995
98380    gdb_98381               CNC(=N)N(C=O)C=O       2.97530    1.063700    0.863240   4.5123   69.92 -0.2582 -0.0474  0.2109  1327.5302  0.122733 -471.240953 -471.231292 -471.230348 -471.276170  33.017 -1550.708398 -1558.865388 -1567.755308 -1442.428583
98381    gdb_98382               CNC(=O)N(C=N)C=N       2.65611    1.265540    0.861790   1.6400   75.85 -0.2526 -0.0225  0.2301  1302.7539  0.136524 -451.374362 -451.364814 -451.363870 -451.410538  32.882 -1622.152808 -1631.269259 -1640.752175 -1507.737210
98382    gdb_98383               CNC(=O)N(C=N)C=O       2.66579    1.258810    0.859680   3.3159   70.72 -0.2618 -0.0365  0.2253  1282.9135  0.124132 -471.271538 -471.262217 -471.261272 -471.306841  31.942 -1569.900761 -1578.271104 -1587.160396 -1461.674911
98383    gdb_98384               CNC(=O)N(C=O)C=O       3.08514    1.091990    0.836200   5.7844   65.66 -0.2619 -0.0480  0.2139  1315.8430  0.110446 -491.147821 -491.138144 -491.137199 -491.183490  32.128 -1504.538169 -1511.796565 -1520.092862 -1403.279551
98384    gdb_98385               COC(=N)N(C=N)C=N       2.34195    1.363440    0.866430   2.3098   75.72 -0.2470 -0.0209  0.2262  1295.9992  0.136384 -451.333838 -451.324419 -451.323475 -451.368839  32.870 -1596.723633 -1605.921033 -1615.403949 -1481.570712
98385    gdb_98386               COC(=N)N(C=N)C=O       2.36380    1.354680    0.865840   0.5637   70.53 -0.2661 -0.0357  0.2304  1276.1214  0.123901 -471.232196 -471.222958 -471.222013 -471.267033  31.946 -1545.213302 -1553.635728 -1562.525020 -1436.695033
98386    gdb_98387               COC(=N)N(C=O)C=O       3.05417    1.120200    0.861690   4.5429   66.02 -0.2656 -0.0488  0.2168  1288.0161  0.110375 -491.116220 -491.106887 -491.105943 -491.151157  31.598 -1484.708257 -1492.182517 -1500.479441 -1382.990303
98387    gdb_98388               COC(=O)N(C=N)C=N       2.64940    1.302550    0.882260   0.6588   71.70 -0.2580 -0.0159  0.2421  1266.6317  0.123665 -471.235339 -471.225787 -471.224843 -471.271400  32.137 -1547.185563 -1555.410951 -1564.300871 -1439.435365
98388    gdb_98389               COC(=O)N(C=N)C=O       3.12411    1.145900    0.844340   4.0580   66.75 -0.2538 -0.0291  0.2247  1294.1335  0.110635 -491.129252 -491.119605 -491.118660 -491.165440  31.580 -1492.885954 -1500.163176 -1508.459472 -1391.953014
98389    gdb_98390               COC(=O)N(C=O)C=O       3.17853    1.136690    0.841730   5.3836   61.73 -0.2621 -0.0450  0.2172  1276.2638  0.097931 -511.026303 -511.016715 -511.015771 -511.062779  30.819 -1440.555469 -1446.981161 -1454.685089 -1346.540815
98390    gdb_98391             C(C(=O)N(C=N)C=O)N       3.08629    1.060150    0.800260   2.3731   69.95 -0.2586 -0.0420  0.2165  1361.4482  0.123157 -471.230980 -471.221217 -471.220273 -471.266960  33.025 -1544.450251 -1552.543235 -1561.433155 -1436.649225
98391    gdb_98392             C(C(=O)N(C=O)C=O)N       3.16438    1.046570    0.793640   3.6222   64.83 -0.2597 -0.0520  0.2077  1347.7816  0.110352 -491.127127 -491.117344 -491.116400 -491.164826  32.309 -1491.552497 -1498.744378 -1507.041302 -1391.567723
98392    gdb_98393             C(C(=N)N(C=N)C=N)O       2.55481    1.186340    0.863530   3.6882   75.82 -0.2506 -0.0319  0.2187  1309.2768  0.135825 -451.319404 -451.309944 -451.309000 -451.354496  33.427 -1587.666168 -1596.837840 -1606.320756 -1472.570350
98393    gdb_98394             C(C(=N)N(C=N)C=O)O       2.39023    1.248780    0.824470   2.5153   70.46 -0.2686 -0.0498  0.2188  1307.5537  0.124060 -471.221511 -471.212582 -471.211637 -471.255755  31.880 -1538.508368 -1547.124695 -1556.013987 -1429.617987
98394    gdb_98395             C(C(=N)N(C=O)C=O)O       2.96216    1.016160    0.846110   3.7269   66.02 -0.2672 -0.0517  0.2156  1321.4170  0.109405 -491.095187 -491.085547 -491.084602 -491.130778  32.360 -1471.509860 -1478.791474 -1487.087771 -1370.202297
98395    gdb_98396             C(C(=O)N(C=N)C=N)O       2.65675    1.219360    0.840030   3.1050   71.27 -0.2654 -0.0354  0.2301  1294.8722  0.123723 -471.226004 -471.216828 -471.215884 -471.260540  32.427 -1541.327766 -1549.789098 -1558.679018 -1432.620617
98396    gdb_98397             C(C(=O)N(C=N)C=O)O       3.12296    1.071730    0.806390   1.1926   66.63 -0.2718 -0.0525  0.2193  1324.7844  0.110457 -491.110540 -491.101199 -491.100254 -491.145745  31.862 -1481.144006 -1488.613245 -1496.909542 -1379.594224
98397    gdb_98398             C(C(=O)N(C=O)C=O)O       3.17158    1.056260    0.797770   4.9838   61.75 -0.2650 -0.0531  0.2118  1316.4929  0.097247 -510.997273 -510.987709 -510.986765 -511.033128  31.617 -1422.338882 -1428.779635 -1436.483563 -1327.934546
98398    gdb_98399                CCC(=O)C(=NC)NC       2.16920    1.191950    0.784090   2.3382   84.79 -0.2239 -0.0437  0.1802  1507.3672  0.179504 -420.427922 -420.416566 -420.415622 -420.465841  39.001 -1952.627913 -1964.165293 -1976.020193 -1813.180353
98399    gdb_98400                CNC(=NC)C(=O)CO       2.19048    1.205860    0.789150   4.5273   78.06 -0.2334 -0.0594  0.1741  1439.0625  0.156359 -456.351267 -456.340400 -456.339456 -456.388234  37.294 -1768.192978 -1778.259477 -1788.928385 -1641.262967
98400    gdb_98401                CNC(=NC)C(=O)OC       2.21565    1.262880    0.838250   1.7736   78.02 -0.2222 -0.0247  0.1976  1405.8122  0.156523 -456.364640 -456.353620 -456.352675 -456.401791  36.954 -1776.584656 -1786.555146 -1797.223427 -1649.770107
98401    gdb_98402                CNC(=NC)C(=O)NC       2.14826    1.265850    0.808600   1.9059   82.42 -0.2208 -0.0149  0.2059  1447.6129  0.169483 -436.500305 -436.489156 -436.488211 -436.537486  37.858 -1849.444726 -1860.222820 -1871.484097 -1715.911438
98402    gdb_98403               CC1(CC1O)C(=O)CO       3.21840    0.997310    0.881850   3.6108   73.31 -0.2635 -0.0246  0.2389  1353.8410  0.156113 -460.162928 -460.152981 -460.152037 -460.197883  36.365 -1810.883670 -1821.528105 -1832.197013 -1683.051302
98403    gdb_98404               CC1CC1(C)C(=O)CO       3.11391    0.990900    0.879200   3.5582   80.63 -0.2613 -0.0211  0.2401  1413.4303  0.179918 -424.240387 -424.230212 -424.229268 -424.275616  37.478 -1995.823122 -2008.102219 -2019.957119 -1855.047753
98404    gdb_98405               CC1CC1(O)C(=O)CO       3.30666    0.988340    0.877060   3.5448   73.70 -0.2361 -0.0100  0.2261  1379.3504  0.155491 -460.156524 -460.146328 -460.145384 -460.191714  36.969 -1806.865102 -1817.353288 -1828.022196 -1679.180199
98405    gdb_98406               CC1NC1(C)C(=O)CO       2.14595    1.389510    0.993610   2.4681   76.88 -0.2379 -0.0247  0.2132  1264.7358  0.168417 -440.273626 -440.263229 -440.262285 -440.309273  37.306 -1868.076723 -1879.327332 -1890.589236 -1733.941026
98406    gdb_98407               CC1OC1(C)C(=O)CO       2.89746    1.052000    0.899150   2.9293   73.05 -0.2418 -0.0188  0.2229  1359.7233  0.154780 -460.156521 -460.146081 -460.145137 -460.192151  36.877 -1806.863220 -1817.198293 -1827.867201 -1679.454420
98407    gdb_98408               CCC(=O)C1(C)CC1C       2.40716    1.178830    0.961900   2.4825   87.15 -0.2376 -0.0079  0.2298  1384.3634  0.203177 -388.315228 -388.304638 -388.303694 -388.350722  39.269 -2179.119756 -2192.916169 -2205.957061 -2025.395739
98408    gdb_98409               CCC(=O)C1(C)CC1O       2.53330    1.212750    0.948580   3.2199   80.41 -0.2350 -0.0197  0.2153  1330.9038  0.179795 -424.242994 -424.232981 -424.232037 -424.277962  37.410 -1997.459038 -2009.839791 -2021.694691 -1856.519889
98409    gdb_98410               CCC(=O)C1(C)CN1C       2.52870    1.190380    0.975120   1.6749   84.42 -0.2246 -0.0212  0.2034  1347.0871  0.191229 -404.345682 -404.335230 -404.334285 -404.381059  38.429 -2049.625744 -2062.619573 -2075.066841 -1902.205682
98410    gdb_98411               CCC(=O)C1(C)NC1C       2.19546    1.226710    1.022650   2.3862   83.06 -0.2327 -0.0113  0.2214  1339.0651  0.191258 -404.356813 -404.346094 -404.345149 -404.392842  38.757 -2056.610547 -2069.436831 -2081.884099 -1909.599621
98411    gdb_98412               CCC(=O)C1(C)OC1C       2.20712    1.242730    1.030840   1.3488   79.21 -0.2416 -0.0198  0.2219  1315.4363  0.178274 -424.241261 -424.230580 -424.229636 -424.277213  38.182 -1996.371565 -2008.333142 -2020.188042 -1856.049885
98412    gdb_98413               CCC(=O)C1(O)CC1C       2.50800    1.175880    0.963050   1.9615   80.27 -0.2356 -0.0124  0.2232  1344.1825  0.179091 -424.241191 -424.230785 -424.229840 -424.276595  38.287 -1996.327640 -2008.461781 -2020.316054 -1855.662085
98413    gdb_98414               CCC(=O)C1(O)CC1O       2.61087    1.217620    0.960430   3.4077   73.58 -0.2347 -0.0239  0.2108  1283.8955  0.155822 -460.167520 -460.157748 -460.156804 -460.202226  36.392 -1813.765191 -1824.519441 -1835.188349 -1685.776573
98414    gdb_98415               CN1CC1(C)C(=O)CO       2.77226    1.115830    0.918590   4.0395   76.91 -0.2428 -0.0255  0.2173  1338.3925  0.167831 -440.270995 -440.260860 -440.259916 -440.306126  36.784 -1866.425747 -1877.840763 -1889.102667 -1731.966256
98415    gdb_98416               CNC(=O)C1(C)CC1C       2.22950    1.227320    1.085510   3.1930   83.85 -0.2370  0.0341  0.2711  1305.2889  0.192304 -404.378540 -404.367723 -404.366779 -404.414952  38.752 -2070.244435 -2083.009223 -2095.457119 -1923.473845
98416    gdb_98417               CNC(=O)C1(C)CC1O       2.59226    1.252530    0.974230   4.4727   78.01 -0.2289  0.0219  0.2507  1282.1626  0.169645 -440.310219 -440.300354 -440.299410 -440.345013  36.504 -1891.039160 -1902.623603 -1913.885507 -1756.368198
98417    gdb_98418               CNC(=O)C1(C)CN1C       2.57372    1.229890    1.005940   2.8438   82.09 -0.2202  0.0206  0.2408  1297.6672  0.180849 -420.412978 -420.402541 -420.401597 -420.448550  37.722 -1943.250418 -1955.364480 -1967.219380 -1802.330095
98418    gdb_98419               CNC(=O)C1(C)NC1C       2.17531    1.320400    1.064530   2.8708   80.68 -0.2343  0.0337  0.2680  1277.0466  0.181455 -420.429751 -420.419326 -420.418381 -420.465192  37.539 -1953.775627 -1965.897218 -1977.751491 -1812.773100
98419    gdb_98420               CNC(=O)C1(C)OC1C       2.19169    1.335900    1.069710   2.1526   76.77 -0.2424  0.0245  0.2670  1256.0033  0.168435 -440.313380 -440.302964 -440.302020 -440.348854  37.045 -1893.022716 -1904.261402 -1915.523306 -1758.778460
98420    gdb_98421               CNC(=O)C1(O)CC1C       2.55812    1.213350    0.994340   2.7005   77.88 -0.2373  0.0312  0.2685  1294.2699  0.169245 -440.310434 -440.300277 -440.299333 -440.345467  37.127 -1891.174074 -1902.575285 -1913.837189 -1756.653087
98421    gdb_98422               CNC(=O)C1(O)CC1O       2.64924    1.265470    0.994420   4.2565   70.97 -0.2305  0.0200  0.2505  1230.9707  0.146081 -476.237196 -476.227711 -476.226767 -476.271529  35.119 -1708.883337 -1718.928501 -1729.004413 -1587.038032
98422    gdb_98423               COC(=O)C1(C)CC1C       2.51216    1.252140    1.007130   1.5130   80.67 -0.2624  0.0152  0.2776  1296.9802  0.180392 -424.260211 -424.249970 -424.249026 -424.295326  37.176 -2008.262861 -2020.500541 -2032.355441 -1867.415956
98423    gdb_98424               COC(=O)C1(C)CC1O       2.61470    1.293940    1.001710   2.6870   73.66 -0.2387  0.0037  0.2424  1239.3183  0.157141 -460.186930 -460.177282 -460.176337 -460.221378  35.335 -1825.945141 -1836.777201 -1847.445482 -1697.794625
98424    gdb_98425               COC(=O)C1(C)CN1C       2.62452    1.270190    1.026770   1.2930   77.91 -0.2295  0.0015  0.2310  1257.2754  0.168443 -440.290688 -440.280567 -440.279623 -440.325749  36.332 -1878.783281 -1890.207083 -1901.468987 -1744.279865
98425    gdb_98426               COC(=O)C1(C)NC1C       2.59566    1.247540    0.990310   2.8727   77.27 -0.2492  0.0093  0.2586  1286.9094  0.168820 -440.298560 -440.288445 -440.287500 -440.333767  36.400 -1883.723032 -1895.150599 -1906.411875 -1749.311232
98426    gdb_98427               COC(=O)C1(C)OC1C       2.60001    1.258710    1.001300   2.9141   73.44 -0.2691 -0.0013  0.2678  1264.0314  0.155769 -460.183266 -460.173124 -460.172180 -460.218606  35.843 -1823.645948 -1834.168019 -1844.836927 -1696.055171
98427    gdb_98428               COC(=O)C1(N)CC1C       2.56602    1.248950    1.007270   1.7984   76.99 -0.2359  0.0127  0.2486  1275.2166  0.169547 -440.305238 -440.295114 -440.294170 -440.340275  36.752 -1887.913537 -1899.335456 -1910.597360 -1753.395060
98428    gdb_98429               COC(=O)C1(N)CC1O       2.65929    1.293160    1.006470   3.2806   69.97 -0.2301  0.0020  0.2321  1215.3052  0.146293 -476.231631 -476.222107 -476.221163 -476.265975  34.947 -1705.391249 -1715.411941 -1725.487853 -1583.552847
98429    gdb_98430               COC(=O)C1(O)CC1C       2.70501    1.230240    0.988110   1.5714   73.99 -0.2460  0.0069  0.2529  1268.3769  0.156261 -460.182971 -460.172819 -460.171875 -460.218187  36.286 -1823.460833 -1833.976629 -1844.645537 -1695.792244
98430    gdb_98431               COC(=O)C1(O)CC1O       2.66803    1.302510    1.014700   2.5309   66.76 -0.2295 -0.0027  0.2268  1193.6052  0.133009 -496.108481 -496.098936 -496.097992 -496.142944  34.509 -1640.384455 -1649.503415 -1658.986331 -1525.358290
98431    gdb_98432               OCC(=O)C1(O)CC1O       2.64535    1.231220    0.968650   3.4288   66.94 -0.2486 -0.0386  0.2099  1218.5736  0.132665 -496.090176 -496.080936 -496.079992 -496.124051  34.701 -1628.897902 -1638.208253 -1647.691169 -1513.502762
98432    gdb_98433               CC1(CCC1)C(=O)CO       3.06409    1.057340    0.958120   3.1584   78.93 -0.2589 -0.0235  0.2355  1330.4186  0.181105 -424.234709 -424.225083 -424.224139 -424.269624  35.860 -1992.260126 -2004.883725 -2016.738625 -1851.287719
98433    gdb_98434               CC1(CCO1)C(=O)CO       2.67487    1.202480    1.035510   3.2680   71.59 -0.2502 -0.0300  0.2202  1232.1622  0.156611 -460.161057 -460.151465 -460.150521 -460.196355  34.547 -1809.709601 -1820.576801 -1831.245710 -1682.092468
98434    gdb_98435               CC1(COC1)C(=O)CO       3.02030    1.080790    0.968020   2.7987   71.64 -0.2586 -0.0346  0.2240  1278.3619  0.157062 -460.150983 -460.141418 -460.140474 -460.186736  34.125 -1803.388075 -1814.272219 -1824.941127 -1676.056459
98435    gdb_98436               CCC(=O)C1(CCC1)C       2.91332    1.046170    0.977610   2.5179   85.90 -0.2353 -0.0059  0.2294  1388.4465  0.203924 -388.311048 -388.300751 -388.299807 -388.346879  37.849 -2176.496769 -2190.477042 -2203.517934 -2022.984222
98436    gdb_98437               CCC(=O)C1(C)CCO1       2.67936    1.147340    1.039700   1.6236   78.44 -0.2303 -0.0126  0.2177  1303.0324  0.179585 -424.237803 -424.227578 -424.226634 -424.274432  36.416 -1994.201639 -2006.449360 -2018.304260 -1854.304783
98437    gdb_98438               CCC(=O)C1(COC1)C       2.83713    1.068420    0.999050   3.2254   78.48 -0.2467 -0.0175  0.2292  1333.1326  0.180076 -424.228142 -424.217968 -424.217024 -424.264579  36.011 -1988.139275 -2000.418998 -2012.273898 -1848.121937
98438    gdb_98439               CCC(=O)C1(CCC1)O       2.90018    1.158090    0.986140   2.6208   78.91 -0.2387 -0.0097  0.2290  1310.6425  0.180051 -424.240223 -424.230250 -424.229306 -424.275632  36.801 -1995.720211 -2008.126064 -2019.980964 -1855.057794
98439    gdb_98440               CCC(=O)C1(COC1)O       3.28608    1.077630    0.931560   2.7818   71.82 -0.2502 -0.0235  0.2267  1314.2010  0.156049 -460.155294 -460.145396 -460.144451 -460.192027  34.982 -1806.093266 -1816.768449 -1827.436730 -1679.376609
98440    gdb_98441               CC1(CCC1)C(=O)NC       2.89798    1.067390    1.025980   3.3283   83.25 -0.2364  0.0380  0.2744  1338.4437  0.193342 -404.377902 -404.367589 -404.366645 -404.413876  37.234 -2069.844084 -2082.925137 -2095.373033 -1922.798645
98441    gdb_98442               CNC(=O)C1(C)CCO1       2.57403    1.265360    1.082810   2.4354   76.12 -0.2315  0.0352  0.2667  1234.5133  0.169890 -440.309485 -440.299611 -440.298667 -440.344796  35.226 -1890.578568 -1902.157364 -1913.419268 -1756.232029
98442    gdb_98443               CC1(COC1)C(=O)NC       2.85992    1.071400    1.053050   3.7545   75.85 -0.2486  0.0255  0.2741  1287.5079  0.169572 -440.295315 -440.285133 -440.284189 -440.331832  35.395 -1881.686765 -1893.072289 -1904.334193 -1748.097002
98443    gdb_98444               CNC(=O)C1(COC1)N       3.23935    1.113170    0.967340   4.1228   73.07 -0.2389  0.0255  0.2644  1276.2602  0.159348 -456.345294 -456.335618 -456.334674 -456.380755  34.352 -1764.444866 -1775.258729 -1785.927637 -1636.569827
98444    gdb_98445               CNC(=O)C1(CCC1)O       3.01542    1.200270    1.001800   3.0036   76.76 -0.2390  0.0378  0.2768  1264.6044  0.169904 -440.310568 -440.300624 -440.299680 -440.346654  35.865 -1891.258160 -1902.793031 -1914.054935 -1757.397940
98445    gdb_98446               CNC(=O)C1(COC1)O       3.37107    1.114350    0.959550   3.8122   69.49 -0.2485  0.0233  0.2719  1261.6541  0.146055 -476.225876 -476.216124 -476.215180 -476.261802  34.063 -1701.779935 -1711.657554 -1721.733466 -1580.934252
98446    gdb_98447               CC1(CCC1)C(=O)OC       3.04257    1.103230    1.034370   1.7018   79.21 -0.2611  0.0176  0.2787  1297.9244  0.181142 -424.256026 -424.246081 -424.245137 -424.291708  35.728 -2005.636736 -2018.060159 -2029.915059 -1865.145628
98447    gdb_98448               COC(=O)C1(C)CCN1       2.51349    1.340100    1.104560   1.8228   75.44 -0.2238  0.0112  0.2350  1206.5595  0.169898 -440.297374 -440.287582 -440.286637 -440.333558  34.995 -1882.978806 -1894.609058 -1905.870335 -1749.180082
98448    gdb_98449               COC(=O)C1(C)CCO1       2.93248    1.195740    1.093140   0.9737   72.18 -0.2454  0.0046  0.2500  1218.5763  0.157077 -460.178192 -460.168415 -460.167471 -460.213960  34.178 -1820.461967 -1831.213079 -1841.881987 -1693.139764
98449    gdb_98450               CC1(COC1)C(=O)OC       2.94296    1.114890    1.074140   2.7113   71.77 -0.2499  0.0064  0.2563  1242.1752  0.157276 -460.173446 -460.163610 -460.162666 -460.209600  33.917 -1817.483810 -1828.197898 -1838.866806 -1690.403824
98450    gdb_98451               COC(=O)C1(COC1)N       3.08925    1.167280    1.036740   3.3493   68.52 -0.2460  0.0044  0.2504  1216.0482  0.146356 -476.217031 -476.207423 -476.206479 -476.252832  33.501 -1696.229618 -1706.197599 -1716.273511 -1575.305496
98451    gdb_98452               COC(=O)C1(CCC1)O       3.01935    1.225440    1.035130   1.9619   72.28 -0.2540  0.0061  0.2601  1223.9871  0.157587 -460.183990 -460.174421 -460.173477 -460.218999  34.549 -1824.100265 -1834.981898 -1845.650806 -1696.301782
98452    gdb_98453               COC(=O)C1(CNC1)O       3.11028    1.194260    1.034360   2.3611   68.78 -0.2257  0.0037  0.2294  1211.6211  0.146317 -476.218518 -476.209037 -476.208093 -476.253637  33.669 -1697.162724 -1707.210398 -1717.286310 -1575.810641
98453    gdb_98454               COC(=O)C1(COC1)O       3.28943    1.165390    0.999620   3.7699   65.18 -0.2519 -0.0069  0.2449  1210.5083  0.133535 -496.098829 -496.089318 -496.088373 -496.134484  32.818 -1634.327738 -1643.468034 -1652.950322 -1520.049564
98454    gdb_98455             C1CC(C1)(C(=O)CO)O       2.98676    1.167770    0.982910   3.9686   72.06 -0.2609 -0.0267  0.2343  1249.5371  0.156903 -460.163800 -460.154326 -460.153381 -460.198948  35.031 -1811.430858 -1822.372105 -1833.040385 -1683.719599
98455    gdb_98456             C1C(CO1)(C(=O)CO)O       3.33875    1.088410    0.937890   2.9535   65.03 -0.2684 -0.0403  0.2281  1247.0574  0.132862 -496.078084 -496.068689 -496.067745 -496.114147  33.247 -1621.310064 -1630.523151 -1640.006067 -1507.287913
98456    gdb_98457               CCC(=O)C1(CC1)CC       2.14272    1.251910    0.931920   2.6180   86.49 -0.2389 -0.0065  0.2324  1396.8064  0.203701 -388.311767 -388.301298 -388.300354 -388.347518  38.587 -2176.947948 -2190.820289 -2203.861181 -2023.385200
98457    gdb_98458               CCC(=O)C1(CC)CN1       2.38381    1.195830    0.936280   2.3181   83.08 -0.2438 -0.0181  0.2257  1377.8415  0.192456 -404.351853 -404.341522 -404.340578 -404.387539  37.713 -2053.498102 -2066.567860 -2079.015756 -1906.271941
98458    gdb_98459               CCC(=O)C1(CC)CO1       2.35229    1.204710    0.966530   1.5437   78.85 -0.2442 -0.0214  0.2228  1348.2989  0.179225 -424.235907 -424.225497 -424.224553 -424.271986  37.180 -1993.011882 -2005.143514 -2016.998414 -1852.769896
98459    gdb_98460               CCC(=O)C1(CC1)OC       2.33780    1.274680    0.952450   2.2341   79.89 -0.2349 -0.0110  0.2238  1330.7468  0.179226 -424.227296 -424.216933 -424.215988 -424.263181  37.235 -1987.608402 -1999.769527 -2011.623799 -1847.244679
98460    gdb_98461               CCC(=O)C1(CC1)CO       2.15598    1.315140    0.934520   2.0431   79.40 -0.2418 -0.0095  0.2323  1333.8942  0.180534 -424.236485 -424.226374 -424.225429 -424.271806  37.114 -1993.374582 -2005.693839 -2017.548112 -1852.656944
98461    gdb_98462               CCC(=O)C1(CO)CN1       2.22743    1.295260    0.954490   1.7017   75.83 -0.2554 -0.0229  0.2324  1305.4459  0.169684 -440.280731 -440.270836 -440.269892 -440.315901  35.878 -1872.535174 -1884.100793 -1895.362697 -1738.100156
98462    gdb_98463               CCC(=O)C1(CO)CO1       2.33048    1.285360    0.944980   2.9073   72.04 -0.2515 -0.0359  0.2156  1295.4773  0.156327 -460.157334 -460.147465 -460.146521 -460.192779  35.356 -1807.373385 -1818.066765 -1828.735674 -1679.848496
98463    gdb_98464               CCC1(CC1)C(=O)CO       2.17992    1.267990    0.935310   3.4157   79.58 -0.2628 -0.0232  0.2396  1333.1606  0.180647 -424.236232 -424.226357 -424.225413 -424.271136  36.702 -1993.215823 -2005.683171 -2017.538071 -1852.236513
98464    gdb_98465               CCC1(CC1)C(=O)NC       2.12921    1.352590    0.956050   3.3627   84.08 -0.2413  0.0360  0.2774  1338.6260  0.193181 -404.378656 -404.368180 -404.367236 -404.414711  37.933 -2070.317226 -2083.295995 -2095.743891 -1923.322615
98465    gdb_98466               CCC1(CC1)C(=O)OC       2.15066    1.421840    0.985320   1.5961   79.87 -0.2661  0.0165  0.2825  1289.9783  0.180906 -424.257974 -424.247868 -424.246924 -424.293307  36.484 -2006.859123 -2019.181517 -2031.036417 -1866.149015
98466    gdb_98467               CCC1(CN1)C(=O)CO       2.35444    1.218980    0.958170   3.9594   75.70 -0.2542 -0.0274  0.2268  1307.9678  0.169136 -440.277172 -440.267329 -440.266385 -440.312184  35.983 -1870.301870 -1881.900119 -1893.162023 -1735.767705
98467    gdb_98468               CCC1(CN1)C(=O)NC       2.29549    1.260760    1.007800   2.7901   80.19 -0.2353  0.0324  0.2677  1310.1970  0.182173 -420.424486 -420.414272 -420.413328 -420.460029  36.709 -1950.471792 -1962.725788 -1974.580688 -1809.533271
98468    gdb_98469               CCC1(CN1)C(=O)OC       2.20185    1.421980    0.980870   3.0062   76.35 -0.2501  0.0089  0.2590  1271.7234  0.169449 -440.292822 -440.282832 -440.281888 -440.328231  35.643 -1880.122386 -1891.628391 -1902.890295 -1745.837342
98469    gdb_98470               CCC1(CO1)C(=O)CO       2.36607    1.210130    0.977450   2.6061   72.04 -0.2457 -0.0226  0.2231  1287.9950  0.155686 -460.149708 -460.139597 -460.138653 -460.185242  35.894 -1802.588001 -1813.129525 -1823.798433 -1675.118960
98470    gdb_98471               CCC1(CO1)C(=O)NC       2.31724    1.264600    1.024260   2.0976   76.35 -0.2441  0.0216  0.2657  1285.7099  0.169225 -440.306305 -440.296095 -440.295151 -440.342027  36.131 -1888.583089 -1899.951042 -1911.212946 -1754.494456
98471    gdb_98472               CCC1(CO1)C(=O)OC       2.48409    1.299100    0.991690   1.4776   72.54 -0.2629 -0.0035  0.2594  1265.9845  0.156611 -460.176702 -460.166742 -460.165798 -460.212184  34.947 -1819.526979 -1830.163256 -1840.832164 -1692.025308
98472    gdb_98473               CNC(=O)C1(CC1)OC       2.32486    1.360410    0.996350   2.8883   77.25 -0.2367  0.0328  0.2695  1267.8672  0.169333 -440.296630 -440.286519 -440.285575 -440.331948  36.172 -1882.511940 -1893.942016 -1905.203920 -1748.169793
98473    gdb_98474               CNC(=O)C1(CC1)CO       2.41712    1.295370    0.939910   4.6342   76.86 -0.2482  0.0196  0.2678  1298.0233  0.170294 -440.303371 -440.293394 -440.292450 -440.339033  35.997 -1886.741978 -1898.256141 -1909.518045 -1752.615694
98474    gdb_98475               CNC(=O)C1(CO)CN1       2.18961    1.447500    0.970500   1.7552   73.46 -0.2438  0.0182  0.2620  1244.3439  0.159630 -456.349477 -456.339730 -456.338786 -456.384839  34.801 -1767.069737 -1777.839046 -1788.507954 -1639.132574
98475    gdb_98476               CNC(=O)C1(CO)CO1       2.23180    1.437310    0.976490   2.5947   69.72 -0.2418  0.0120  0.2538  1227.5799  0.146519 -476.224786 -476.215118 -476.214174 -476.260088  34.171 -1701.095950 -1711.026280 -1721.102192 -1579.858702
98476    gdb_98477               CNC1(CC1)C(=O)OC       2.26277    1.419650    1.004900   1.8339   76.50 -0.2221  0.0149  0.2370  1253.2270  0.169583 -440.295325 -440.285312 -440.284368 -440.330500  35.904 -1881.693041 -1893.184613 -1904.446517 -1747.261160
98477    gdb_98478               COC(=O)C1(CC1)OC       2.35682    1.427350    1.010430   1.5030   73.27 -0.2510  0.0121  0.2631  1228.2281  0.156666 -460.169265 -460.159377 -460.158432 -460.204390  35.012 -1814.860194 -1825.541653 -1836.209933 -1687.134503
98478    gdb_98479               COC(=O)C1(CC1)CO       2.18930    1.475480    0.989780   1.3009   72.93 -0.2633  0.0065  0.2698  1231.2231  0.158039 -460.181536 -460.171893 -460.170949 -460.216346  34.787 -1822.560357 -1833.395555 -1844.064463 -1694.637000
98479    gdb_98480               COC(=O)C1(CO)CN1       2.56586    1.248050    1.003070   3.5532   69.04 -0.2570 -0.0007  0.2563  1237.7485  0.146719 -476.219970 -476.210357 -476.209413 -476.255147  33.865 -1698.073867 -1708.038710 -1718.114622 -1576.758180
98480    gdb_98481               COC(=O)C1(CO)CO1       2.54983    1.268780    1.014670   2.6881   65.37 -0.2653 -0.0051  0.2602  1217.0328  0.133414 -496.096234 -496.086601 -496.085657 -496.131633  33.371 -1632.699352 -1641.763092 -1651.246008 -1518.260536
98481    gdb_98482               COC1(CC1)C(=O)CO       2.38023    1.289130    0.958430   3.2741   73.11 -0.2557 -0.0274  0.2283  1266.6404  0.156248 -460.150875 -460.141122 -460.140178 -460.185743  35.365 -1803.320304 -1814.086476 -1824.755384 -1675.433342
98482    gdb_98483               C1CC1(CO)C(=O)CO       2.19100    1.330940    0.940290   3.8120   72.49 -0.2607 -0.0257  0.2349  1270.6652  0.157351 -460.160148 -460.150545 -460.149600 -460.194911  35.323 -1809.139195 -1819.999493 -1830.667774 -1681.186345
98483    gdb_98484               OCC(=O)C1(CO)CN1       2.26507    1.308210    0.959300   2.5941   69.06 -0.2679 -0.0392  0.2287  1243.1841  0.146378 -476.203084 -476.193654 -476.192710 -476.237726  34.207 -1687.477750 -1697.557427 -1707.633339 -1565.826345
98484    gdb_98485               OCC(=O)C1(CO)CO1       2.35313    1.300180    0.956680   2.8347   65.29 -0.2659 -0.0508  0.2152  1229.8140  0.133052 -496.079182 -496.069794 -496.068850 -496.113800  33.727 -1621.999068 -1631.216548 -1640.699464 -1507.070168
98485    gdb_98486              CCC(=O)C1(CC1)C#C       2.33033    1.332740    0.917410   1.8953   83.30 -0.2438 -0.0145  0.2292  1307.4773  0.155978 -385.873676 -385.863813 -385.862869 -385.908854  36.190 -1902.727142 -1913.425543 -1924.094451 -1775.546756
98486    gdb_98487              CCC(=O)C1(CC1)C#N       2.36068    1.332990    0.922190   1.6523   77.97 -0.2668 -0.0322  0.2346  1281.8251  0.145746 -401.980806 -401.971305 -401.970361 -402.015814  34.025 -1821.348010 -1831.384389 -1841.460301 -1700.438321
98487    gdb_98488              CCC(=O)C1(CN1)C#C       2.33940    1.341490    0.928030   2.2643   79.66 -0.2525 -0.0285  0.2241  1280.9755  0.144950 -401.911833 -401.902227 -401.901283 -401.946581  35.029 -1778.066832 -1788.037322 -1798.113234 -1656.993990
98488    gdb_98489              CCC(=O)C1(CN1)C#N       2.36774    1.342820    0.932230   2.9700   74.43 -0.2809 -0.0470  0.2339  1255.8553  0.134623 -418.017158 -418.007886 -418.006942 -418.051783  32.949 -1695.555046 -1704.845944 -1714.328860 -1580.782395
98489    gdb_98490              CCC(=O)C1(CO1)C#C       2.80694    1.193450    0.925220   1.7810   75.53 -0.2521 -0.0293  0.2228  1283.7558  0.131654 -421.784461 -421.774797 -421.773853 -421.819546  34.593 -1710.410694 -1719.456236 -1728.939152 -1596.286887
98490    gdb_98491              CCC(=O)C1(CO1)C#N       2.83764    1.193170    0.924430   4.9966   70.34 -0.2747 -0.0500  0.2247  1261.2209  0.121185 -437.887590 -437.878221 -437.877277 -437.922647  32.620 -1626.520898 -1634.862375 -1643.752295 -1518.756895
98491    gdb_98492              CNC(=N)C1(CO1)C#N       2.84148    1.252890    0.955800   4.3121   71.83 -0.2433 -0.0211  0.2222  1218.8110  0.123426 -434.054086 -434.044867 -434.043923 -434.088483  32.644 -1570.123527 -1578.558503 -1587.448423 -1461.585178
98492    gdb_98493              CNC(=O)C1(CC1)C#C       2.31240    1.421570    0.950620   2.7150   81.15 -0.2461  0.0266  0.2727  1252.0275  0.145832 -401.941917 -401.932206 -401.931262 -401.976875  35.290 -1796.944813 -1806.849415 -1816.925327 -1676.003748
98493    gdb_98494              CNC(=O)C1(CC1)C#N       2.34590    1.422300    0.956490   0.9243   75.77 -0.2654  0.0080  0.2734  1225.9790  0.135599 -418.048930 -418.039548 -418.038604 -418.083861  33.153 -1715.492262 -1724.714134 -1734.197050 -1600.911628
98494    gdb_98495              CNC(=O)C1(CN1)C#C       2.32064    1.438260    0.957960   3.3289   77.44 -0.2510  0.0102  0.2612  1226.4000  0.134818 -417.980800 -417.971311 -417.970367 -418.015521  34.120 -1672.740074 -1681.894802 -1691.377718 -1558.027663
98495    gdb_98496              CNC(=O)C1(CN1)C#N       2.35259    1.440080    0.963920   2.9233   72.17 -0.2763 -0.0095  0.2668  1200.4811  0.124527 -434.086067 -434.076916 -434.075972 -434.120647  32.056 -1590.191892 -1598.669539 -1607.559459 -1481.768377
98496    gdb_98497              CNC(=O)C1(CO1)C#C       2.80626    1.239090    0.970530   2.4104   72.93 -0.2507  0.0029  0.2536  1227.5297  0.121619 -437.854003 -437.844535 -437.843590 -437.888753  33.568 -1605.444753 -1613.724107 -1622.613400 -1497.488105
98497    gdb_98498              CNC(=O)C1(CO1)C#N       2.83674    1.238840    0.970700   5.7721   67.72 -0.2716 -0.0193  0.2523  1204.5779  0.111237 -453.957007 -453.947862 -453.946918 -453.991609  31.591 -1521.476519 -1529.069378 -1537.366302 -1419.804373
98498    gdb_98499              COC(=O)C1(CC1)C#C       2.38395    1.440620    0.971060   0.8723   76.46 -0.2491  0.0082  0.2573  1218.1789  0.133391 -421.813758 -421.804334 -421.803389 -421.848353  33.980 -1728.794825 -1737.990970 -1747.473258 -1614.363539
98499    gdb_98500              COC(=O)C1(CC1)C#N       2.41193    1.444170    0.977270   2.5928   71.24 -0.2903 -0.0097  0.2807  1191.9018  0.123112 -437.921122 -437.912017 -437.911073 -437.955660  31.859 -1647.562530 -1656.069670 -1664.959590 -1539.472850
98500    gdb_98501              COC(=O)C1(CN1)C#C       2.39095    1.454910    0.979790   2.1821   72.91 -0.2530 -0.0067  0.2463  1193.0540  0.122155 -437.851411 -437.842135 -437.841191 -437.885934  32.935 -1603.818250 -1612.218086 -1621.108006 -1495.719157
98501    gdb_98502              COC(=O)C1(CN1)C#N       2.41761    1.459490    0.985400   3.9269   67.78 -0.2857 -0.0257  0.2600  1167.3018  0.111894 -453.956848 -453.947925 -453.946981 -453.991167  30.851 -1521.376745 -1529.108911 -1537.405835 -1419.527014
98502    gdb_98503              COC(=O)C1(CO1)C#C       2.42771    1.454880    0.973380   2.6398   68.99 -0.2671 -0.0192  0.2479  1181.5049  0.109019 -457.725493 -457.716270 -457.715326 -457.760233  32.335 -1537.074510 -1544.619051 -1552.915975 -1435.849151
98503    gdb_98504              COC(=O)C1(CO1)C#N       2.45625    1.458060    0.979360   2.9308   64.01 -0.2983 -0.0398  0.2585  1155.9974  0.098608 -473.828998 -473.820075 -473.819131 -473.863611  30.357 -1453.420658 -1460.264271 -1467.968199 -1358.492979
98504    gdb_98505              C#CC1(CC1)C(=O)CO       2.36900    1.349780    0.926290   3.0782   76.35 -0.2622 -0.0303  0.2319  1242.1557  0.132995 -421.796765 -421.787505 -421.786560 -421.830998  34.320 -1718.131565 -1727.430621 -1736.912909 -1603.473120
98505    gdb_98506              C1CC1(C#N)C(=O)CO       2.40416    1.345980    0.929780   3.3346   71.11 -0.2803 -0.0482  0.2322  1218.3090  0.122558 -437.902127 -437.893145 -437.892201 -437.936339  32.314 -1635.642997 -1644.227320 -1653.117240 -1527.348748
98506    gdb_98507              OCC(=O)C1(CN1)C#C       2.37857    1.360020    0.934150   1.8440   72.86 -0.2652 -0.0443  0.2209  1217.3210  0.121673 -437.833764 -437.824633 -437.823689 -437.867887  33.349 -1592.744599 -1601.235423 -1610.125343 -1484.394502
98507    gdb_98508              OCC(=O)C1(CN1)C#N       2.41225    1.356650    0.937470   3.0625   67.72 -0.2880 -0.0629  0.2251  1193.8684  0.111168 -453.937293 -453.928428 -453.927484 -453.971378  31.410 -1509.105807 -1516.874368 -1525.171292 -1407.109239
98508    gdb_98509              OCC(=O)C1(CO1)C#C       2.84833    1.207260    0.932940   2.6458   68.73 -0.2705 -0.0459  0.2246  1218.8247  0.108566 -457.706613 -457.697519 -457.696575 -457.740831  32.764 -1525.227140 -1532.852630 -1541.149554 -1423.674221
98509    gdb_98510              OCC(=O)C1(CO1)C#N       2.88015    1.204910    0.931780   3.6690   63.65 -0.2882 -0.0663  0.2218  1197.0698  0.097991 -473.808149 -473.799315 -473.798371 -473.842314  30.901 -1440.337723 -1447.237184 -1454.941112 -1345.128920
98510    gdb_98511              CCC(=O)C1(CC1)C=O       2.27226    1.381530    0.929920   1.9219   77.77 -0.2504 -0.0279  0.2225  1285.2761  0.156346 -423.053030 -423.043346 -423.042402 -423.088707  34.744 -1878.597539 -1889.407636 -1900.076544 -1751.474255
98511    gdb_98512              CCC(=O)C1(CN1)C=O       2.27548    1.384200    0.946560   1.7243   74.10 -0.2600 -0.0393  0.2207  1257.1332  0.145212 -439.093039 -439.083514 -439.082570 -439.128069  33.748 -1755.099375 -1765.120066 -1775.195978 -1633.947467
98512    gdb_98513              CCC(=O)C1(CO1)C=O       2.31597    1.369620    0.935080   1.1672   70.28 -0.2569 -0.0535  0.2034  1251.9541  0.131830 -458.963944 -458.954367 -458.953422 -459.000260  33.300 -1686.362039 -1695.461547 -1704.943836 -1572.754672
98513    gdb_98514              CNC(=O)C1(CC1)C=O       2.28915    1.472500    0.968090   1.5789   75.67 -0.2473 -0.0344  0.2129  1225.5586  0.146576 -439.126225 -439.116854 -439.115910 -439.161016  33.444 -1775.923889 -1786.041216 -1796.117128 -1654.622006
98514    gdb_98515              CNC(=O)C1(CN1)C=O       2.30017    1.488210    0.976640   1.4040   71.89 -0.2587 -0.0440  0.2148  1199.2006  0.135520 -455.166246 -455.157054 -455.156109 -455.200780  32.425 -1652.433255 -1661.773726 -1671.256015 -1537.347477
98515    gdb_98516              CNC(=O)C1(CO1)C=O       2.33484    1.473710    0.966310   2.2633   68.35 -0.2568 -0.0580  0.1988  1192.4841  0.122093 -475.036666 -475.027430 -475.026485 -475.071622  32.022 -1583.391577 -1591.815885 -1600.705178 -1475.308172
98516    gdb_98517              COC(=O)C1(CC1)C=O       2.88468    1.223280    0.924680   1.9933   70.75 -0.2557 -0.0298  0.2260  1253.3097  0.133749 -458.997029 -458.987636 -458.986692 -459.032060  32.666 -1707.123174 -1716.338144 -1725.821060 -1592.709458
98517    gdb_98518              COC(=O)C1(CN1)C=O       2.87019    1.238720    0.934380   3.6385   67.30 -0.2561 -0.0408  0.2153  1228.1522  0.122260 -475.030914 -475.021592 -475.020648 -475.066006  31.788 -1579.782145 -1588.152488 -1597.042408 -1471.784081
98518    gdb_98519              COC(=O)C1(CO1)C=O       2.34037    1.459710    1.042540   0.4723   63.30 -0.2633 -0.0466  0.2166  1147.1580  0.109052 -494.904136 -494.894885 -494.893941 -494.939390  31.213 -1512.498748 -1520.025091 -1528.322015 -1411.339905
98519    gdb_98520              C1CC1(C=O)C(=O)CO       2.31574    1.402830    0.941560   4.2023   70.86 -0.2651 -0.0379  0.2272  1218.3727  0.133270 -458.976456 -458.967343 -458.966399 -459.010935  32.967 -1694.213432 -1703.604104 -1713.087020 -1579.453331
98520    gdb_98521              OCC(=O)C1(CN1)C=O       2.32379    1.408660    0.952450   2.9081   67.30 -0.2727 -0.0517  0.2210  1192.6718  0.122000 -475.014948 -475.005932 -475.004988 -475.049177  32.090 -1569.763337 -1578.325697 -1587.215617 -1461.223732
98521    gdb_98522              OCC(=O)C1(CO1)C=O       2.36715    1.397840    0.940460   3.2633   63.59 -0.2742 -0.0661  0.2081  1185.6553  0.108660 -494.886027 -494.877009 -494.876065 -494.920733  31.576 -1501.135187 -1508.807740 -1517.104664 -1399.632469
98522    gdb_98523             CCC(=O)C12CC(C1)C2       3.61518    1.047810    0.944980   2.6151   83.76 -0.2358 -0.0139  0.2219  1345.0701  0.182060 -387.065551 -387.056515 -387.055571 -387.101177  33.487 -2022.787812 -2035.782268 -2047.637168 -1882.517587
98523    gdb_98524             CCC(=O)C12CC(C1)O2       3.64967    1.085030    0.975300   1.6048   76.72 -0.2465 -0.0230  0.2235  1284.5343  0.157096 -422.978080 -422.969136 -422.968192 -423.013145  32.659 -1831.565739 -1842.840193 -1853.509101 -1704.058420
98524    gdb_98525             CCC(=O)C12CN(C1)C2       3.74246    1.030120    0.930280   2.2453   79.53 -0.2219 -0.0236  0.1983  1337.7439  0.170424 -403.086868 -403.077885 -403.076941 -403.122918  32.696 -1887.560250 -1899.698784 -1910.960688 -1753.933463
98525    gdb_98526             CNC(=O)C12CC(C1)C2       3.64597    1.089190    0.974760   3.3726   81.52 -0.2364  0.0292  0.2656  1293.1069  0.171757 -403.132208 -403.123312 -403.122368 -403.167192  32.757 -1916.011508 -1928.204635 -1939.466539 -1781.715797
98526    gdb_98527             CNC(=O)C12CC(C1)O2       3.62799    1.143860    1.014670   2.0692   74.23 -0.2467  0.0224  0.2691  1225.5735  0.147175 -439.047336 -439.038626 -439.037682 -439.081767  31.712 -1726.420331 -1736.952442 -1747.028354 -1604.892546
98527    gdb_98528             CNC(=O)C12CN(C1)C2       3.77188    1.071050    0.959900   3.4144   77.35 -0.2229  0.0199  0.2428  1285.0185  0.160222 -419.153743 -419.144934 -419.143990 -419.188772  31.939 -1780.920743 -1792.279283 -1802.948191 -1653.030643
98528    gdb_98529             COC(=O)C12CC(C1)C2       3.71392    1.121730    1.006030   1.7925   77.23 -0.2602  0.0084  0.2686  1247.7595  0.159423 -423.008850 -423.000238 -422.999293 -423.044579  31.304 -1850.874191 -1862.356978 -1873.025259 -1723.783538
98529    gdb_98530             COC(=O)C12CC(C1)N2       3.75136    1.140450    1.020890   2.0364   73.75 -0.2424  0.0017  0.2442  1217.8908  0.147907 -439.040621 -439.032151 -439.031207 -439.074951  30.675 -1722.206608 -1732.889321 -1742.965233 -1600.615444
98530    gdb_98531             COC(=O)C12CC(C1)O2       3.80245    1.148490    1.031800   0.4402   70.20 -0.2448  0.0000  0.2447  1196.8896  0.134526 -458.916922 -458.908426 -458.907482 -458.951781  30.412 -1656.855311 -1666.633156 -1676.116072 -1542.333663
98531    gdb_98532             COC(=O)C12CN(C1)C2       3.84348    1.102400    0.989910   2.1414   73.07 -0.2324 -0.0012  0.2312  1239.9568  0.147825 -439.030391 -439.021855 -439.020910 -439.067734  30.498 -1715.787191 -1726.428489 -1736.503773 -1596.086712
98532    gdb_98533             OCC(=O)C12CC(C1)C2       3.64365    1.053330    0.946430   3.9531   76.84 -0.2371 -0.0151  0.2220  1284.9140  0.158473 -422.978743 -422.969988 -422.969043 -423.013620  32.212 -1831.981778 -1843.374831 -1854.043111 -1704.356487
98533    gdb_98534             OCC(=O)C12CC(C1)O2       3.77296    1.088540    0.981170   3.3860   69.92 -0.2576 -0.0402  0.2175  1219.6425  0.134089 -458.900153 -458.891827 -458.890883 -458.934130  30.822 -1646.332612 -1656.217134 -1665.700050 -1531.257502
98534    gdb_98535             OCC(=O)C12CN(C1)C2       3.77524    1.034810    0.931110   3.4291   72.68 -0.2240 -0.0250  0.1990  1277.5078  0.146875 -438.999858 -438.991188 -438.990244 -439.034834  31.397 -1696.627459 -1707.184670 -1717.260582 -1575.441666
98535    gdb_98536               CCC(=O)C12CC1CC2       3.44319    1.077830    0.909200   2.6641   84.45 -0.2357 -0.0093  0.2264  1363.1217  0.181717 -387.092469 -387.083226 -387.082282 -387.127115  34.417 -2039.679099 -2052.543661 -2064.398561 -1898.793916
98536    gdb_98537               CCC(=O)C12CC1CO2       3.43008    1.138960    0.945740   2.1136   77.44 -0.2387 -0.0201  0.2186  1289.8355  0.157351 -423.007748 -422.998733 -422.997789 -423.042210  32.991 -1850.182676 -1861.412577 -1872.081485 -1722.296969
98537    gdb_98538               CCC(=O)C12CC1OC2       3.55295    1.077010    0.903300   1.8060   77.03 -0.2426 -0.0187  0.2240  1321.9338  0.157546 -423.004958 -422.995979 -422.995035 -423.039358  32.874 -1848.431926 -1859.684417 -1870.353325 -1720.507314
98538    gdb_98539               CCC(=O)C12CCC1N2       3.64673    1.073360    0.916670   2.5494   80.52 -0.2380 -0.0158  0.2222  1340.1392  0.170368 -403.135179 -403.126091 -403.125147 -403.169679  33.553 -1917.875837 -1929.948483 -1941.210387 -1783.276412
98539    gdb_98540               CCC(=O)C12CCC1O2       3.74125    1.076600    0.917930   2.0541   77.07 -0.2485 -0.0260  0.2225  1322.2903  0.157172 -423.014571 -423.005503 -423.004559 -423.049066  33.117 -1854.464170 -1865.660813 -1876.329721 -1726.599171
98540    gdb_98541               CCC(=O)C12CN1CC2       3.45070    1.108760    0.952750   2.2966   80.30 -0.2379 -0.0212  0.2168  1311.0628  0.170231 -403.128074 -403.119017 -403.118072 -403.162379  33.501 -1913.417386 -1925.509484 -1936.770760 -1778.695596
98541    gdb_98542               CNC(=O)C12CC1CC2       3.47564    1.118270    0.938640   3.3377   81.91 -0.2388  0.0302  0.2690  1311.1372  0.171380 -403.158090 -403.148925 -403.147981 -403.192504  33.708 -1932.252696 -1944.277023 -1955.538927 -1797.599304
98542    gdb_98543               CNC(=O)C12CC1CO2       3.39945    1.203730    0.980770   2.5783   74.84 -0.2407  0.0185  0.2592  1232.4601  0.147368 -439.076119 -439.067303 -439.066359 -439.110176  32.015 -1744.481923 -1754.947518 -1765.023430 -1622.719449
98543    gdb_98544               CNC(=O)C12CC1OC2       3.59611    1.115190    0.930580   3.0098   74.36 -0.2439  0.0197  0.2636  1271.9917  0.147071 -439.069885 -439.060907 -439.059963 -439.104423  32.242 -1740.570031 -1750.933970 -1761.009882 -1619.109389
98544    gdb_98545               CNC(=O)C12CCC1N2       3.71978    1.116520    0.942280   2.8480   77.99 -0.2387  0.0215  0.2602  1288.1212  0.160167 -419.204083 -419.195162 -419.194217 -419.238260  32.599 -1812.509546 -1823.797805 -1834.466086 -1684.084809
98545    gdb_98546               CNC(=O)C12CCC1O2       3.80723    1.119080    0.944730   2.3114   74.33 -0.2486  0.0117  0.2603  1270.7320  0.147058 -439.082668 -439.073766 -439.072822 -439.116878  32.188 -1748.591479 -1759.003108 -1769.079020 -1626.925014
98546    gdb_98547               CNC(=O)C12CN1CC2       3.36910    1.151720    1.014770   2.4452   77.13 -0.2388  0.0246  0.2634  1248.6100  0.159907 -419.195617 -419.186658 -419.185713 -419.229899  32.585 -1807.197055 -1818.461469 -1829.129749 -1678.838206
98547    gdb_98548               COC(=O)C12CC1CC2       3.50521    1.160100    0.966880   1.6973   77.76 -0.2581  0.0112  0.2693  1264.2756  0.159009 -423.036086 -423.027240 -423.026296 -423.070252  32.277 -1867.965026 -1879.300976 -1889.969884 -1739.893577
98548    gdb_98549               COC(=O)C12CC1CN2       3.59188    1.174500    0.980000   1.5350   74.30 -0.2284  0.0093  0.2377  1235.5768  0.147569 -439.070409 -439.061724 -439.060780 -439.104424  31.541 -1740.898846 -1751.446645 -1761.522557 -1619.110017
98549    gdb_98550               COC(=O)C12CC1CO2       3.57068    1.207780    0.998920   1.0993   70.75 -0.2434  0.0005  0.2439  1202.3783  0.134699 -458.946061 -458.937471 -458.936527 -458.980010  30.792 -1675.140296 -1684.859155 -1694.342071 -1560.047615
98550    gdb_98551               COC(=O)C12CC1OC2       3.63152    1.157770    0.960140   1.4918   70.33 -0.2487  0.0017  0.2504  1224.1571  0.134877 -458.948341 -458.939766 -458.938822 -458.982250  30.729 -1676.571016 -1686.299288 -1695.782204 -1561.453235
98551    gdb_98552               COC(=O)C12CCC1N2       3.60622    1.154830    0.965180   3.1487   73.97 -0.2598  0.0036  0.2635  1248.9196  0.147477 -439.072838 -439.064119 -439.063175 -439.107069  31.441 -1742.423066 -1752.949529 -1763.025441 -1620.769778
98552    gdb_98553               COC(=O)C12CCC1O2       3.70740    1.153270    0.963120   3.1007   70.49 -0.2640 -0.0080  0.2560  1234.3758  0.134436 -458.952395 -458.943728 -458.942784 -458.986564  30.946 -1679.114938 -1688.785479 -1698.268395 -1564.160309
98553    gdb_98554               COC(=O)C12CN1CC2       3.67822    1.175900    0.991490   1.4087   73.71 -0.2437 -0.0042  0.2395  1227.1574  0.147403 -439.069661 -439.060988 -439.060044 -439.103592  31.374 -1740.429469 -1750.984798 -1761.060710 -1618.587929
98554    gdb_98555               OCC(=O)C12CC1CC2       3.52393    1.086550    0.916420   3.6253   77.68 -0.2578 -0.0257  0.2321  1294.5858  0.158747 -423.016825 -423.008208 -423.007264 -423.050572  32.481 -1855.878575 -1867.358225 -1878.027133 -1727.544200
98555    gdb_98556               OCC(=O)C12CC1CO2       3.52602    1.147080    0.952700   3.7204   70.80 -0.2550 -0.0368  0.2182  1223.2581  0.134339 -458.930658 -458.922247 -458.921303 -458.964171  31.133 -1665.474774 -1675.305958 -1684.788874 -1550.108500
98556    gdb_98557               OCC(=O)C12CC1OC2       3.65254    1.082910    0.909370   2.0815   70.37 -0.2570 -0.0352  0.2218  1254.8586  0.134510 -458.928401 -458.920028 -458.919084 -458.961937  30.984 -1664.058487 -1673.913515 -1683.396431 -1548.706645
98557    gdb_98558               OCC(=O)C12CCC1N2       3.77212    1.077670    0.920650   4.1585   73.75 -0.2592 -0.0320  0.2271  1274.7511  0.147334 -439.058789 -439.050297 -439.049353 -439.092339  31.705 -1733.607192 -1744.276100 -1754.352012 -1611.526571
98558    gdb_98559               OCC(=O)C12CCC1O2       3.87443    1.080190    0.921950   3.2979   70.40 -0.2662 -0.0424  0.2238  1257.4354  0.134108 -458.937271 -458.928787 -458.927843 -458.970856  31.287 -1669.624491 -1679.409867 -1688.892783 -1554.303397
98559    gdb_98560               OCC(=O)C12CN1CC2       3.61345    1.106850    0.949410   3.7312   73.49 -0.2551 -0.0377  0.2174  1252.1090  0.147064 -439.050738 -439.042199 -439.041255 -439.084528  31.688 -1728.555117 -1739.194532 -1749.270444 -1606.625098
98560    gdb_98561                CCC(=O)C1=CCCC1       3.92198    0.924280    0.767990   2.8793   87.30 -0.2376 -0.0423  0.1952  1530.9496  0.182161 -387.136535 -387.127040 -387.126096 -387.171725  34.414 -2067.330911 -2080.037340 -2091.892240 -1926.787092
98561    gdb_98562                CCC(=O)C1=CCOC1       4.08812    0.928070    0.770780   1.1091   80.37 -0.2432 -0.0542  0.1890  1477.7837  0.157849 -423.051755 -423.042393 -423.041448 -423.087035  32.841 -1877.797465 -1888.809620 -1899.477901 -1750.425060
98562    gdb_98563                CCC(=O)C1=CNCC1       4.06026    0.930640    0.773660   4.2749   86.64 -0.1993 -0.0216  0.1777  1493.2343  0.171314 -403.187728 -403.178356 -403.177412 -403.222636  33.896 -1950.850807 -1962.745241 -1974.007145 -1816.507406
98563    gdb_98564                CCC(=O)C1=NCCN1       4.18452    0.970590    0.806500   1.6351   78.80 -0.2248 -0.0539  0.1709  1442.2386  0.159671 -419.247399 -419.238192 -419.237248 -419.282311  32.865 -1839.690726 -1850.799517 -1861.468425 -1711.727208
98564    gdb_98565                CCC(=O)C1=NCCO1       4.22801    0.979320    0.811050   2.7474   74.96 -0.2562 -0.0587  0.1976  1421.0124  0.146902 -439.121629 -439.112375 -439.111431 -439.157340  31.822 -1773.039857 -1783.230603 -1793.306515 -1652.315283
98565    gdb_98566                CNC(=O)C1=CCCC1       3.92592    0.961600    0.790100   3.5246   85.14 -0.2394 -0.0179  0.2215  1473.4539  0.171800 -403.202713 -403.193264 -403.192320 -403.237848  33.779 -1960.254030 -1972.100145 -1983.362049 -1826.053073
98566    gdb_98567                CNC(=O)C1=CCOC1       4.10118    0.964800    0.792730   2.1904   78.07 -0.2410 -0.0298  0.2112  1421.4281  0.147333 -439.117647 -439.108260 -439.107315 -439.153222  32.299 -1770.541116 -1780.648404 -1790.723688 -1649.731201
98567    gdb_98568                CNC(=O)C1=CNCC1       4.08337    0.964190    0.794390   4.0749   83.86 -0.1959 -0.0006  0.1953  1439.5679  0.160746 -419.251124 -419.241769 -419.240825 -419.286038  33.319 -1842.028197 -1853.044117 -1863.713025 -1714.065934
98568    gdb_98569                CNC(=O)C1=NCCN1       4.13121    1.021680    0.834450   1.5328   76.36 -0.2204 -0.0241  0.1963  1378.4626  0.149686 -435.318187 -435.309190 -435.308245 -435.352605  31.857 -1735.506661 -1745.858050 -1755.933334 -1613.610528
98569    gdb_98570                CNC(=O)C1=NCCO1       4.16897    1.030400    0.839250   3.2386   72.48 -0.2470 -0.0318  0.2152  1358.1364  0.136881 -455.190893 -455.181850 -455.180905 -455.226043  30.831 -1667.899469 -1677.333440 -1686.815728 -1553.200237
98570    gdb_98571                COC(=O)C1=CCCC1       4.02662    0.987390    0.811310   1.8516   80.74 -0.2486 -0.0319  0.2167  1425.7393  0.159509 -423.081227 -423.072169 -423.071224 -423.115820  32.267 -1896.291410 -1907.494328 -1918.162609 -1768.487907
98571    gdb_98572                COC(=O)C1=CCOC1       4.19902    0.993600    0.815790   0.6924   73.80 -0.2419 -0.0439  0.1979  1371.8838  0.135242 -458.996187 -458.987280 -458.986335 -459.030819  30.693 -1706.594812 -1716.114751 -1725.597039 -1591.930720
98572    gdb_98573                COC(=O)C1=CNCC1       4.17852    0.991800    0.816140   3.1291   79.91 -0.2003 -0.0123  0.1880  1390.9436  0.148627 -439.131437 -439.122515 -439.121571 -439.165663  31.777 -1779.194465 -1789.593545 -1799.669457 -1657.538041
98573    gdb_98574                COC(=O)C1=NCCN1       4.36906    1.024850    0.846260   0.9725   72.24 -0.2236 -0.0397  0.1839  1348.6060  0.136905 -455.184189 -455.175413 -455.174469 -455.218466  30.717 -1663.692649 -1673.294164 -1682.777080 -1548.445601
98574    gdb_98575                COC(=O)C1=NCCO1       4.39773    1.038220    0.853410   1.5216   68.39 -0.2560 -0.0459  0.2101  1325.2626  0.124139 -475.058760 -475.049943 -475.048998 -475.093992  29.660 -1597.255761 -1605.942996 -1614.832288 -1489.345548
98575    gdb_98576              C1CC=C(C1)C(=O)CO       3.95514    0.927570    0.767900   4.1690   80.34 -0.2386 -0.0436  0.1950  1467.7513  0.158628 -423.049928 -423.040749 -423.039805 -423.084611  33.103 -1876.651006 -1887.777995 -1898.446903 -1748.903979
98576    gdb_98577              C1C=C(CO1)C(=O)CO       4.12672    0.930940    0.770550   2.4811   73.51 -0.2457 -0.0555  0.1902  1415.0682  0.134273 -458.964836 -458.955769 -458.954824 -458.999666  31.538 -1686.921777 -1696.341315 -1705.823603 -1572.381932
98577    gdb_98578                C1CNC=C1C(=O)CO       4.21173    0.933290    0.776930   6.1540   80.15 -0.2105 -0.0359  0.1746  1423.2393  0.148474 -439.113805 -439.105106 -439.104161 -439.147693  31.865 -1768.130227 -1778.669240 -1788.744525 -1646.261704
98578    gdb_98579                OCC(=O)C1=NCCN1       4.32655    0.971500    0.807770   3.7470   72.16 -0.2348 -0.0696  0.1652  1376.1156  0.136486 -455.169153 -455.160446 -455.159502 -455.203224  31.197 -1654.257424 -1663.902237 -1673.385153 -1538.881109
98579    gdb_98580              C1COC(=N1)C(=O)CO       4.36974    0.981370    0.813560   4.1262   68.35 -0.2636 -0.0751  0.1885  1353.7114  0.123804 -475.043494 -475.034798 -475.033854 -475.078165  30.080 -1587.676209 -1596.439372 -1605.329292 -1479.413963
98580    gdb_98581               CC1C(C)C1C(=O)CO       2.83031    0.968530    0.929060   3.6512   81.13 -0.2370 -0.0081  0.2289  1411.7812  0.179896 -424.228241 -424.217788 -424.216844 -424.263856  37.675 -1988.201398 -2000.306047 -2012.160947 -1847.668248
98581    gdb_98582               CC1C(C)N1C(=O)CO       2.60560    1.158040    0.938940   4.4174   77.24 -0.2515  0.0059  0.2574  1319.7590  0.168649 -440.290082 -440.279968 -440.279024 -440.325441  36.256 -1878.403011 -1889.831205 -1901.093109 -1744.086592
98582    gdb_98583               CC1C(N1C)C(=O)CO       2.99115    0.903310    0.835090   4.3457   78.25 -0.2439 -0.0255  0.2184  1485.2760  0.167942 -440.271309 -440.261109 -440.260165 -440.306825  36.516 -1866.622784 -1877.997013 -1889.258917 -1732.404884
98583    gdb_98584               CC1C(O)C1C(=O)CO       2.94196    1.012490    0.971410   3.0807   74.19 -0.2515 -0.0362  0.2153  1318.5345  0.157117 -460.166192 -460.156631 -460.155687 -460.200765  35.206 -1812.931859 -1823.818513 -1834.487421 -1684.859782
98584    gdb_98585               CCC(=O)C1C(C)C1C       2.78688    0.971500    0.931450   2.3776   87.94 -0.2358 -0.0074  0.2285  1467.7810  0.203460 -388.314413 -388.303655 -388.302711 -388.350536  38.984 -2178.608337 -2192.299328 -2205.340220 -2025.279022
98585    gdb_98586               CCC(=O)C1C(C)C1O       2.90060    1.005440    0.963100   3.2252   80.84 -0.2387 -0.0216  0.2170  1386.6631  0.180298 -424.243037 -424.232948 -424.232004 -424.278425  36.882 -1997.486021 -2009.819083 -2021.673983 -1856.810426
98586    gdb_98587               CCC(=O)C1C(C)N1C       2.93138    0.981820    0.949650   1.5391   85.28 -0.2216 -0.0192  0.2024  1426.8934  0.191515 -404.344340 -404.333769 -404.332825 -404.380138  38.133 -2048.783627 -2061.702782 -2074.150678 -1901.627746
98587    gdb_98588               CCC(=O)C1C(O)C1O       2.99262    1.034310    0.998150   3.4416   73.96 -0.2384 -0.0318  0.2066  1311.3316  0.156718 -460.166603 -460.157011 -460.156067 -460.201587  35.386 -1813.189766 -1824.056966 -1834.725874 -1685.375595
98588    gdb_98589               CCC(=O)N1C(C)C1C       2.59647    1.145260    0.924280   3.3738   84.39 -0.2367  0.0205  0.2572  1388.7017  0.191712 -404.366119 -404.355442 -404.354498 -404.402370  38.101 -2062.450146 -2075.302785 -2087.750681 -1915.578527
98589    gdb_98590               CNC(=O)C1C(C)C1C       2.83387    0.999650    0.956540   3.1677   85.86 -0.2407  0.0322  0.2729  1416.6490  0.192992 -404.379779 -404.369039 -404.368095 -404.416055  38.320 -2071.021918 -2083.835025 -2096.282921 -1924.165987
98590    gdb_98591               CNC(=O)C1C(C)C1O       2.94873    1.038750    0.987210   4.5531   78.54 -0.2315  0.0179  0.2494  1335.4246  0.169984 -440.309478 -440.299485 -440.298540 -440.344834  36.055 -1890.574175 -1902.078298 -1913.339574 -1756.255874
98591    gdb_98592               CNC(=O)C1C(C)N1C       2.98476    1.010060    0.974960   2.6433   83.05 -0.2169  0.0192  0.2361  1376.7390  0.181026 -420.410409 -420.399818 -420.398874 -420.446464  37.486 -1941.638348 -1953.655773 -1965.510673 -1801.021111
98592    gdb_98593               CNC(=O)C1C(O)C1O       3.05019    1.064710    1.024740   5.0760   71.64 -0.2273  0.0083  0.2356  1262.1729  0.146731 -476.233254 -476.223854 -476.222910 -476.267976  34.350 -1706.409697 -1716.508199 -1726.584111 -1584.808492
98593    gdb_98594               CNC(=O)N1C(C)C1C       2.61424    1.221040    0.990040   3.3097   81.10 -0.2346  0.0513  0.2859  1306.4201  0.181010 -420.426362 -420.415755 -420.414811 -420.462378  37.468 -1951.648999 -1963.656384 -1975.511284 -1811.007289
98594    gdb_98595               COC(=O)C1C(C)C1C       2.85057    1.029660    0.982520   1.3449   81.19 -0.2634  0.0142  0.2776  1370.4257  0.180788 -424.257867 -424.247530 -424.246586 -424.293495  36.804 -2006.791980 -2018.969419 -2030.824319 -1866.266987
98595    gdb_98596               COC(=O)C1C(C)C1O       2.97000    1.065890    1.013870   2.6441   73.99 -0.2420  0.0006  0.2426  1292.5506  0.157620 -460.185405 -460.175708 -460.174764 -460.220289  34.799 -1824.988190 -1835.789502 -1846.458410 -1697.111268
98596    gdb_98597               COC(=O)C1C(C)N1C       3.00042    1.041220    1.002770   1.1208   78.39 -0.2251  0.0013  0.2264  1330.3109  0.168826 -440.287479 -440.277301 -440.276357 -440.322857  35.983 -1876.769605 -1888.157638 -1899.419542 -1742.465109
98597    gdb_98598               COC(=O)C1C(O)C1O       3.06514    1.094690    1.050670   3.0859   67.04 -0.2382 -0.0090  0.2292  1220.4644  0.134053 -496.107803 -496.098576 -496.097632 -496.142176  33.346 -1639.959003 -1649.277512 -1658.760428 -1524.876363
98598    gdb_98599               COC(=O)N1C(C)C1C       2.58136    1.284990    1.024510   2.4527   77.09 -0.2457  0.0419  0.2876  1256.5880  0.168721 -440.304277 -440.293987 -440.293043 -440.339816  36.015 -1887.310501 -1898.628253 -1909.890157 -1753.107034
98599    gdb_98600               OCC(=O)C1C(O)C1O       3.02916    1.043040    1.006180   2.5946   67.36 -0.2511 -0.0458  0.2053  1244.4267  0.133367 -496.088835 -496.079683 -496.078738 -496.122975  33.875 -1628.056413 -1637.421985 -1646.904273 -1512.827563
98600    gdb_98601               CCC(=O)C1C2CC1C2       4.10763    0.983670    0.910390   2.4208   83.66 -0.2363 -0.0121  0.2241  1384.3870  0.182338 -387.060671 -387.051828 -387.050884 -387.095252  33.050 -2019.725568 -2032.841133 -2044.696033 -1878.799597
98601    gdb_98602               CCC(=O)C1C2CC1O2       4.28528    0.964020    0.889090   1.8174   76.06 -0.2361 -0.0246  0.2115  1362.7890  0.157548 -422.971049 -422.962282 -422.961338 -423.005787  32.123 -1827.153723 -1838.539247 -1849.208155 -1699.441209
98602    gdb_98603               CCC(=O)C1C2CN1C2       3.99459    1.033170    0.954410   1.5757   79.83 -0.2399 -0.0201  0.2198  1321.3198  0.170506 -403.084000 -403.075220 -403.074276 -403.118688  32.333 -1885.760554 -1898.026472 -1909.288376 -1751.279100
98603    gdb_98604               CCC(=O)N1C2CC1C2       3.99615    1.051990    0.968490   3.4533   81.10 -0.2286  0.0197  0.2482  1308.4392  0.170609 -403.110754 -403.102042 -403.101098 -403.145048  32.424 -1902.548930 -1914.857519 -1926.119423 -1767.820237
98604    gdb_98605               CNC(=O)C1C2CC1C2       4.20695    1.014000    0.929850   3.2872   81.53 -0.2380  0.0283  0.2663  1336.7745  0.172063 -403.127167 -403.118422 -403.117478 -403.161779  32.303 -1912.848235 -1925.136116 -1936.398020 -1778.319090
98605    gdb_98606               CNC(=O)C1C2CC1O2       4.52233    0.981470    0.887890   2.9746   74.49 -0.2376  0.0137  0.2513  1330.9731  0.147438 -439.038266 -439.029616 -439.028672 -439.073619  31.285 -1720.728824 -1731.298586 -1741.374498 -1599.779602
98606    gdb_98607               CNC(=O)C1C2CN1C2       3.77019    1.126890    1.007590   2.2762   77.36 -0.2414  0.0301  0.2716  1240.7602  0.160664 -419.153946 -419.145460 -419.144516 -419.187762  31.263 -1781.048127 -1792.609353 -1803.278261 -1652.396859
98607    gdb_98608               CNC(=O)N1C2CC1C2       4.08273    1.104500    1.014460   3.3029   78.04 -0.2284  0.0491  0.2776  1243.4947  0.159990 -419.170407 -419.161809 -419.160865 -419.204289  31.740 -1791.377553 -1802.868498 -1813.537406 -1662.767701
98608    gdb_98609               COC(=O)C1C2CC1C2       3.84355    1.120090    1.008220   1.7730   76.65 -0.2624  0.0131  0.2756  1241.2252  0.159568 -423.003620 -422.995190 -422.994246 -423.038082  30.902 -1847.592319 -1859.189313 -1869.858221 -1719.706612
98609    gdb_98610               COC(=O)C1C2CC1O2       4.59896    1.006930    0.912650   1.8148   69.93 -0.2450 -0.0057  0.2393  1285.4738  0.135091 -458.914789 -458.906494 -458.905550 -458.949513  29.864 -1655.516834 -1665.420809 -1674.903725 -1540.910473
98610    gdb_98611               COC(=O)C1C2CN1C2       4.38613    1.060040    0.970340   1.2637   73.85 -0.2373 -0.0068  0.2305  1259.5199  0.148066 -439.025711 -439.017416 -439.016472 -439.059975  30.104 -1712.850449 -1723.642976 -1733.718888 -1591.217869
98611    gdb_98612               COC(=O)N1C2CC1C2       4.08132    1.141540    1.047740   2.5157   74.12 -0.2399  0.0407  0.2806  1198.8586  0.147716 -439.048558 -439.040270 -439.039326 -439.082075  30.300 -1727.187147 -1737.984067 -1748.059979 -1605.085818
98612    gdb_98613               OCC(=O)C1C2CC1C2       4.29704    0.981470    0.904760   3.0925   76.94 -0.2601 -0.0301  0.2299  1324.6978  0.159328 -422.984344 -422.976113 -422.975169 -423.018155  31.156 -1835.496455 -1847.218324 -1857.887232 -1707.202240
98613    gdb_98614               OCC(=O)C1C2CC1O2       4.50070    0.960120    0.879450   1.0585   69.55 -0.2506 -0.0432  0.2074  1305.5663  0.134484 -458.894060 -458.885890 -458.884945 -458.928174  30.257 -1642.509200 -1652.491613 -1661.973902 -1527.520058
98614    gdb_98615               OCC(=O)C1C2CN1C2       4.01503    1.042570    0.957220   2.7066   72.81 -0.2428 -0.0203  0.2225  1258.8505  0.146866 -438.997592 -438.989065 -438.988121 -439.031905  31.076 -1695.205523 -1705.852469 -1715.928381 -1573.603692
98615    gdb_98616               OCC(=O)N1C2CC1C2       4.11932    1.053180    0.973530   4.6260   74.02 -0.2459  0.0057  0.2516  1245.0674  0.147572 -439.034609 -439.026465 -439.025521 -439.068005  30.541 -1718.434024 -1729.321305 -1739.397217 -1596.256767
98616    gdb_98617               CCC(=O)C1C2CCC12       3.95261    0.998210    0.918170   2.4594   83.88 -0.2292 -0.0079  0.2213  1380.7273  0.182086 -387.085285 -387.076188 -387.075244 -387.120076  33.939 -2035.171074 -2048.127253 -2059.982153 -1894.376880
98617    gdb_98618               CCC(=O)C1C2CCN12       4.04888    1.016680    0.933440   1.7595   80.81 -0.2369 -0.0226  0.2144  1343.7780  0.170387 -403.120255 -403.111323 -403.110379 -403.154745  33.098 -1908.510893 -1920.681430 -1931.943334 -1773.905192
98618    gdb_98619               CCC(=O)C1C2COC12       4.02235    1.014540    0.943470   3.3140   76.89 -0.2310 -0.0108  0.2201  1322.4565  0.157871 -422.998365 -422.989502 -422.988557 -423.032944  32.374 -1844.294759 -1855.620042 -1866.288322 -1716.482471
98619    gdb_98620               CCC(=O)N1C2CCC12       4.34322    0.943000    0.827380   3.2726   82.00 -0.2329  0.0122  0.2451  1447.1882  0.169968 -403.135851 -403.126692 -403.125748 -403.170950  33.361 -1918.297523 -1930.325616 -1941.587520 -1784.073975
98620    gdb_98621               CNC(=O)C1C2CCC12       4.05981    1.027790    0.944200   3.2349   81.75 -0.2332  0.0327  0.2659  1328.2318  0.171674 -403.150884 -403.141832 -403.140888 -403.185670  33.272 -1927.730866 -1939.826102 -1951.088006 -1793.310908
98621    gdb_98622               CNC(=O)C1C2CCN12       4.15035    1.049890    0.962460   2.5894   78.46 -0.2316  0.0159  0.2475  1289.7211  0.160112 -419.186471 -419.177612 -419.176668 -419.220906  32.365 -1801.457857 -1812.785022 -1823.453930 -1673.195018
98622    gdb_98623               CNC(=O)C1C2COC12       2.97412    1.304830    1.058130   3.0021   72.94 -0.2341  0.0302  0.2643  1169.2977  0.148031 -439.067251 -439.058679 -439.057735 -439.101257  31.155 -1738.917173 -1749.535880 -1759.611792 -1617.122696
98623    gdb_98624               CNC(=O)N1C2CCC12       4.58190    0.964090    0.858720   2.8567   78.58 -0.2266  0.0395  0.2661  1390.6742  0.159214 -419.197060 -419.187923 -419.186979 -419.232680  32.714 -1808.102550 -1819.255268 -1829.924176 -1680.583309
98624    gdb_98625               COC(=O)C1C2CCC12       4.08701    1.059100    0.972020   1.4373   77.11 -0.2534  0.0139  0.2673  1281.1477  0.159428 -423.029350 -423.020681 -423.019737 -423.063514  31.756 -1863.738126 -1875.185145 -1885.854053 -1735.665421
98625    gdb_98626               COC(=O)C1C2CCN12       4.19047    1.080380    0.989110   1.4624   73.91 -0.2386 -0.0022  0.2364  1244.8558  0.147743 -439.063746 -439.055234 -439.054290 -439.097683  30.913 -1736.717754 -1747.374112 -1757.450024 -1614.879979
98626    gdb_98627               COC(=O)C1C2COC12       4.22819    1.069270    0.988340   2.4490   70.04 -0.2409  0.0100  0.2509  1231.6411  0.135284 -458.941639 -458.933255 -458.932311 -458.975481  30.164 -1672.365451 -1682.213577 -1691.696493 -1557.205627
98627    gdb_98628               COC(=O)N1C2CCC12       4.59556    1.005020    0.873880   2.3868   74.83 -0.2384  0.0341  0.2725  1344.2615  0.147132 -439.072751 -439.064066 -439.063122 -439.106764  31.221 -1742.368472 -1752.916271 -1762.992183 -1620.578388
98628    gdb_98629               OCC(=O)C1C2CCC12       4.02277    1.009810    0.926580   3.4272   77.07 -0.2510 -0.0247  0.2264  1307.9691  0.159072 -423.009704 -423.001235 -423.000290 -423.043500  32.010 -1851.410084 -1862.982605 -1873.650885 -1723.106456
98629    gdb_98630               OCC(=O)C1C2CCN12       4.12511    1.028100    0.941600   2.4001   74.20 -0.2488 -0.0394  0.2094  1272.0860  0.147292 -439.043812 -439.035474 -439.034530 -439.077388  31.227 -1724.208989 -1734.974534 -1745.050446 -1602.144684
98630    gdb_98631               OCC(=O)C1C2COC12       4.16984    1.020510    0.942340   4.0897   70.29 -0.2470 -0.0274  0.2196  1256.8811  0.134854 -458.922260 -458.914023 -458.913079 -458.955815  30.473 -1660.204954 -1670.145324 -1679.628240 -1544.865035
98631    gdb_98632               OCC(=O)N1C2CCC12       4.58037    0.939940    0.826140   4.3490   74.83 -0.2471 -0.0024  0.2447  1383.9481  0.146952 -439.059246 -439.050663 -439.049719 -439.093248  31.525 -1733.893963 -1744.505768 -1754.581680 -1612.096976
98632    gdb_98633              CCC(=O)C1CC(=N)O1       3.36424    0.987120    0.857180   0.8594   73.96 -0.2536 -0.0300  0.2236  1380.3797  0.145696 -439.106181 -439.096908 -439.095964 -439.141688  32.918 -1763.346098 -1773.524922 -1783.600834 -1642.493512
98633    gdb_98634              CCC(=O)C1CC(=O)C1       5.07078    0.775910    0.744190   3.6573   77.69 -0.2473 -0.0234  0.2239  1560.7135  0.156421 -423.060977 -423.051390 -423.050446 -423.097095  34.078 -1883.584353 -1894.455319 -1905.124227 -1756.737801
98634    gdb_98635              CCC(=O)C1CC(=O)N1       4.37374    0.857700    0.807980   4.5920   73.36 -0.2511 -0.0285  0.2226  1455.2041  0.145846 -439.129712 -439.120266 -439.119322 -439.165435  33.308 -1778.112012 -1788.182277 -1798.258189 -1657.394969
98635    gdb_98636              CCC(=O)C1CC(=O)O1       3.38952    0.985900    0.855960   1.3021   69.01 -0.2624 -0.0352  0.2272  1357.8222  0.133665 -459.010662 -459.001560 -459.000615 -459.046078  31.905 -1715.678004 -1725.075579 -1734.557868 -1601.505879
98636    gdb_98637              CCC(=O)N1CC(=O)C1       4.76477    0.850360    0.737780   2.4795   75.07 -0.2504 -0.0418  0.2086  1504.3672  0.145302 -439.118957 -439.109469 -439.108525 -439.154697  33.050 -1771.363153 -1781.407062 -1791.482974 -1650.656777
98637    gdb_98638              CNC(=O)C1CC(=N)O1       3.40940    1.030100    0.877330   2.2797   71.54 -0.2525  0.0137  0.2661  1330.8099  0.135771 -455.176512 -455.167459 -455.166515 -455.211477  31.909 -1658.875262 -1668.302958 -1677.785874 -1544.059941
98638    gdb_98639              CNC(=O)C1CC(=O)C1       5.44488    0.776100    0.767240   5.0139   75.50 -0.2432 -0.0160  0.2272  1513.4405  0.146214 -439.128249 -439.118777 -439.117832 -439.164070  33.308 -1777.193967 -1787.247916 -1797.323200 -1656.538419
98639    gdb_98640              CNC(=O)C1CC(=O)N1       4.44237    0.888780    0.825900   5.6823   70.76 -0.2496  0.0129  0.2625  1400.3882  0.135500 -455.196000 -455.186616 -455.185671 -455.231981  32.576 -1671.104158 -1680.324147 -1689.806436 -1556.926385
98640    gdb_98641              CNC(=O)C1CC(=O)O1       3.42351    1.031600    0.878420   1.3905   66.52 -0.2603 -0.0041  0.2561  1306.3950  0.123774 -475.081203 -475.072321 -475.071377 -475.116070  30.879 -1611.338946 -1619.985392 -1628.875312 -1503.199692
98641    gdb_98642              CNC(=O)N1CC(=O)C1       4.68409    0.895370    0.779350   3.4429   71.79 -0.2509 -0.0355  0.2154  1424.0949  0.134694 -455.176384 -455.167067 -455.166123 -455.211557  32.370 -1658.794941 -1668.056974 -1677.539890 -1544.110141
98642    gdb_98643              COC(=N)N1CC(=O)C1       4.57104    0.921150    0.791690   0.8651   72.24 -0.2371 -0.0381  0.1990  1399.8534  0.134605 -455.144620 -455.135624 -455.134679 -455.179007  31.913 -1638.862745 -1648.326208 -1657.808497 -1523.684723
98643    gdb_98644              COC(=O)C1CC(=N)O1       5.31261    0.872000    0.842350   3.7984   68.15 -0.2683 -0.0144  0.2539  1380.1505  0.123149 -475.046639 -475.037742 -475.036797 -475.082086  30.675 -1589.649724 -1598.286758 -1607.176051 -1481.874426
98644    gdb_98645              COC(=O)C1CC(=O)C1       5.51484    0.790430    0.783070   3.5632   70.92 -0.2490 -0.0223  0.2267  1470.6479  0.133765 -459.004597 -458.995389 -458.994445 -459.040733  31.932 -1711.872162 -1721.203221 -1730.686137 -1598.151844
98645    gdb_98646              COC(=O)C1CC(=O)N1       4.65384    0.897550    0.838740   4.4515   66.65 -0.2559 -0.0047  0.2512  1364.6319  0.123130 -475.072597 -475.063524 -475.062579 -475.108031  31.208 -1605.938603 -1614.465195 -1623.354488 -1498.155147
98646    gdb_98647              COC(=O)C1CC(=O)O1       3.51026    1.063060    0.930350   2.7133   62.54 -0.2866 -0.0194  0.2672  1244.1561  0.111233 -494.951496 -494.942819 -494.941875 -494.986284  29.634 -1542.217574 -1550.104107 -1558.401031 -1440.766312
98647    gdb_98648              COC(=O)N1CC(=O)C1       4.78909    0.911200    0.787680   2.1179   67.91 -0.2592 -0.0393  0.2199  1390.4206  0.122537 -475.055711 -475.046705 -475.045761 -475.090443  30.936 -1595.342486 -1603.911121 -1612.801041 -1487.118519
98648    gdb_98649              OCC(=N)N1CC(=O)C1       4.78887    0.852250    0.738310   2.1965   72.56 -0.2468 -0.0499  0.1969  1453.1309  0.134422 -455.138073 -455.129127 -455.128182 -455.172585  32.064 -1634.754444 -1644.249283 -1653.731571 -1519.654861
98649    gdb_98650              OCC(=O)C1CC(=N)O1       3.53424    0.986310    0.859470   1.6649   67.24 -0.2732 -0.0467  0.2264  1318.4960  0.122519 -475.028079 -475.019368 -475.018424 -475.062700  31.144 -1578.003157 -1586.756908 -1595.646828 -1469.709537
98650    gdb_98651              C1C(CC1=O)C(=O)CO       5.46418    0.756480    0.748950   1.9883   70.95 -0.2570 -0.0410  0.2159  1500.6262  0.133312 -458.983789 -458.974736 -458.973792 -459.020028  32.258 -1698.814955 -1708.243278 -1717.726194 -1585.159270
98651    gdb_98652              OCC(=O)C1CC(=O)N1       4.65104    0.849930    0.803520   3.1925   66.72 -0.2641 -0.0453  0.2188  1395.7352  0.122652 -475.051342 -475.042411 -475.041467 -475.086351  31.558 -1592.600899 -1601.216598 -1610.106518 -1484.550752
98652    gdb_98653              OCC(=O)C1CC(=O)O1       3.56144    0.984500    0.858110   2.4265   62.34 -0.2822 -0.0521  0.2301  1296.4315  0.110477 -494.932072 -494.923521 -494.922577 -494.966592  30.146 -1530.028839 -1537.994439 -1546.291363 -1428.409404
98653    gdb_98654              C1C(=O)CN1C(=O)CO       5.01172    0.844710    0.733660   2.1267   68.15 -0.2640 -0.0527  0.2113  1444.7249  0.122185 -475.042239 -475.033279 -475.032335 -475.077653  31.209 -1586.888685 -1595.486186 -1604.376106 -1479.092679
98654    gdb_98655               CC1CC(C1)C(=O)CO       4.56087    0.793200    0.768330   3.0360   80.03 -0.2614 -0.0240  0.2374  1572.0257  0.181019 -424.237309 -424.227559 -424.226615 -424.273007  35.559 -1993.891650 -2006.437437 -2018.292337 -1853.410582
98655    gdb_98656               CC1CC(O1)C(=O)CO       3.93345    0.890280    0.790760   3.5860   72.51 -0.2522 -0.0306  0.2217  1470.4033  0.156797 -460.161757 -460.152182 -460.151238 -460.197690  34.112 -1810.148857 -1821.026725 -1831.695633 -1682.930192
98656    gdb_98657               CC1CN(C1)C(=O)CO       4.29456    0.833360    0.741140   5.1370   77.94 -0.2454  0.0229  0.2684  1557.4957  0.170094 -440.302654 -440.292898 -440.291954 -440.338547  34.464 -1886.292054 -1897.944896 -1909.206800 -1752.310725
98657    gdb_98658               CCC(=O)C1CC(C)C1       4.29612    0.765320    0.737680   2.5206   87.29 -0.2370 -0.0074  0.2296  1690.4917  0.204033 -388.314425 -388.304057 -388.303113 -388.351238  37.486 -2178.615867 -2192.551587 -2205.592479 -2025.719534
98658    gdb_98659               CCC(=O)C1CC(C)O1       3.06544    0.956900    0.865180   1.7384   79.16 -0.2325 -0.0136  0.2189  1466.8120  0.179829 -424.238831 -424.228677 -424.227733 -424.275820  35.974 -1994.846718 -2007.138992 -2018.993892 -1855.175765
98659    gdb_98660               CCC(=O)C1CC(O)C1       3.49337    0.979430    0.880470   3.9415   79.35 -0.2440 -0.0256  0.2184  1413.8402  0.181385 -424.241666 -424.232113 -424.231169 -424.277009  35.340 -1996.625706 -2009.295113 -2021.150013 -1855.921873
98660    gdb_98661               CCC(=O)N1CC(C1)C       4.08995    0.837280    0.743640   3.9016   85.12 -0.2311  0.0374  0.2685  1620.7014  0.192905 -404.378362 -404.367910 -404.366965 -404.415611  36.460 -2070.132738 -2083.126567 -2095.573836 -1923.887373
98661    gdb_98662               CCC(=O)N1CC(C1)O       4.19706    0.836220    0.741000   3.4906   77.97 -0.2340  0.0339  0.2679  1562.4398  0.169277 -440.300659 -440.290515 -440.289571 -440.337416  35.278 -1885.040174 -1896.449542 -1907.711446 -1751.601012
98662    gdb_98663               CN1CC(C1)C(=O)CO       4.93610    0.767610    0.744360   2.2672   77.51 -0.2232 -0.0334  0.1898  1582.9729  0.169447 -440.270390 -440.260770 -440.259825 -440.306811  34.447 -1866.046104 -1877.784287 -1889.045563 -1732.396099
98663    gdb_98664               CNC(=O)C1CC(C)C1       4.75374    0.768570    0.745030   3.3121   85.32 -0.2405  0.0327  0.2732  1649.9166  0.193813 -404.381340 -404.371089 -404.370144 -404.417905  36.704 -2072.001460 -2085.121418 -2097.568687 -1925.326879
98664    gdb_98665               CNC(=O)C1CC(C)O1       2.80855    1.096040    0.922020   2.9864   76.49 -0.2336  0.0332  0.2667  1356.7578  0.170199 -440.309957 -440.300140 -440.299196 -440.345833  34.773 -1890.874752 -1902.489316 -1913.751220 -1756.882755
98665    gdb_98666               CNC(=O)C1CC(O)C1       3.58093    1.015120    0.910020   5.2354   77.33 -0.2361  0.0192  0.2553  1353.5071  0.171267 -440.310246 -440.300851 -440.299907 -440.345304  34.420 -1891.056102 -1902.935475 -1914.197379 -1756.550803
98666    gdb_98667               CC1CN(C1)C(=O)NC       4.36011    0.866210    0.760080   3.7615   81.97 -0.2291  0.0610  0.2901  1560.7573  0.182349 -420.434479 -420.424268 -420.423324 -420.470664  35.777 -1956.742489 -1968.998368 -1980.853268 -1816.206829
98667    gdb_98668               CNC(=O)N1CC(C1)O       4.09006    0.877440    0.781850   3.2720   74.73 -0.2330  0.0616  0.2946  1484.3845  0.158656 -456.357117 -456.347159 -456.346214 -456.393024  34.674 -1771.863905 -1782.500810 -1793.169091 -1644.268735
98668    gdb_98669               COC(=O)C1CC(C)C1       4.83694    0.779630    0.757530   1.5129   80.77 -0.2650  0.0128  0.2778  1609.7969  0.181505 -424.258395 -424.248470 -424.247526 -424.295042  35.267 -2007.123305 -2019.559278 -2031.414178 -1867.237743
98669    gdb_98670               COC(=O)C1CC(C)N1       3.40721    1.001400    0.940970   2.0319   75.83 -0.2247  0.0081  0.2328  1358.6228  0.170416 -440.299744 -440.290071 -440.289127 -440.335161  34.401 -1884.466003 -1896.170928 -1907.432832 -1750.185979
98670    gdb_98671               COC(=O)C1CC(C)O1       4.00150    0.950580    0.877490   2.2969   72.93 -0.2497 -0.0015  0.2482  1395.3601  0.157628 -460.179436 -460.169813 -460.168868 -460.215663  33.584 -1821.242589 -1832.090337 -1842.758617 -1694.208412
98671    gdb_98672               COC(=O)C1CC(O)C1       3.60630    1.037550    0.929580   3.3281   72.73 -0.2450 -0.0003  0.2447  1313.3369  0.158798 -460.185254 -460.176129 -460.175185 -460.219914  33.197 -1824.893436 -1836.053683 -1846.722591 -1696.875952
98672    gdb_98673               CC1CN(C1)C(=O)OC       4.06982    0.894250    0.795060   2.7105   78.02 -0.2361  0.0554  0.2915  1505.0887  0.170165 -440.314895 -440.304959 -440.304015 -440.350795  34.364 -1893.973392 -1905.513282 -1916.775186 -1759.996455
98673    gdb_98674               COC(=O)N1CC(C1)O       4.18510    0.893960    0.792130   2.3671   70.91 -0.2402  0.0520  0.2923  1447.9368  0.146531 -476.237144 -476.227492 -476.226548 -476.272768  33.174 -1708.850707 -1718.791077 -1728.866989 -1587.815516
98674    gdb_98675               OCC(=O)C1CC(O)C1       3.55033    0.985970    0.884780   3.2024   72.59 -0.2543 -0.0413  0.2130  1345.0618  0.158182 -460.164615 -460.155587 -460.154643 -460.199094  33.663 -1811.942278 -1823.163394 -1833.832302 -1683.811215
98675    gdb_98676               C1C(CN1C(=O)CO)O       4.45745    0.828560    0.734220   5.1915   70.90 -0.2482  0.0199  0.2681  1504.0796  0.146343 -476.224767 -476.215250 -476.214306 -476.260482  33.344 -1701.084028 -1711.109111 -1721.185023 -1580.105940
98676    gdb_98677               CC1(C)CC1C(=O)CO       3.25789    0.909330    0.861680   3.4633   81.56 -0.2614 -0.0242  0.2372  1461.2673  0.180028 -424.243272 -424.233233 -424.232289 -424.278201  37.317 -1997.633486 -2009.997923 -2021.852823 -1856.669864
98677    gdb_98678               CC1(CN1C(=O)CO)C       3.46746    0.960520    0.884810   4.1951   77.53 -0.2559  0.0013  0.2572  1399.1915  0.168208 -440.293565 -440.283489 -440.282544 -440.328677  36.586 -1880.588625 -1892.040664 -1903.301940 -1746.117211
98678    gdb_98679               CC1(C)NC1C(=O)CO       3.34545    0.907890    0.853110   4.2611   78.11 -0.2546 -0.0308  0.2238  1450.5126  0.168357 -440.280723 -440.270769 -440.269824 -440.315700  36.591 -1872.530154 -1884.058749 -1895.320026 -1737.974027
98679    gdb_98680               CC1(C)OC1C(=O)CO       3.42617    0.911320    0.857600   3.3604   74.22 -0.2678 -0.0421  0.2258  1429.3445  0.155312 -460.163964 -460.153990 -460.153046 -460.199045  36.048 -1811.533769 -1822.161262 -1832.830170 -1683.780467
98680    gdb_98681               CC1(O)CC1C(=O)CO       3.33558    0.911210    0.865400   3.4678   74.20 -0.2618 -0.0275  0.2343  1407.8212  0.155977 -460.167481 -460.157613 -460.156669 -460.202327  36.367 -1813.740718 -1824.434727 -1835.103635 -1685.839952
98681    gdb_98682               CCC(=O)C1CC1(C)C       3.16267    0.905860    0.861750   2.5103   88.29 -0.2381 -0.0081  0.2301  1528.7377  0.203010 -388.319029 -388.308372 -388.307428 -388.354822  39.244 -2181.504918 -2195.259288 -2208.300180 -2027.968526
98682    gdb_98683               CCC(=O)C1CC1(C)O       3.23892    0.907780    0.865590   1.6819   80.90 -0.2411 -0.0113  0.2298  1475.0801  0.179046 -424.243612 -424.233160 -424.232216 -424.279282  38.238 -1997.846839 -2009.952115 -2021.807015 -1857.348201
98683    gdb_98684               CCC(=O)C1NC1(C)C       3.25075    0.904130    0.851910   3.8078   84.80 -0.2352 -0.0138  0.2214  1519.0583  0.191364 -404.356841 -404.346271 -404.345326 -404.392677  38.519 -2056.628117 -2069.547900 -2081.995168 -1909.496082
98684    gdb_98685               CCC(=O)C1OC1(C)C       3.31386    0.908830    0.859200   3.4343   80.79 -0.2456 -0.0247  0.2209  1495.1288  0.178373 -424.241117 -424.230546 -424.229602 -424.277041  37.924 -1996.281204 -2008.311807 -2020.166707 -1855.941954
98685    gdb_98686               CCC(=O)N1CC1(C)C       3.40615    0.955520    0.879660   3.0582   84.59 -0.2394  0.0163  0.2557  1467.5811  0.191123 -404.370021 -404.359329 -404.358385 -404.406181  38.498 -2064.898686 -2077.741912 -2090.189808 -1917.969963
98686    gdb_98687               CNC(=O)C1CC1(C)C       3.20565    0.932830    0.884430   3.2649   86.00 -0.2421  0.0317  0.2738  1476.4363  0.192579 -404.384524 -404.373916 -404.372972 -404.420338  38.565 -2073.999449 -2086.895386 -2099.343282 -1926.853608
98687    gdb_98688               CNC(=O)C1CC1(C)O       3.28523    0.934960    0.887850   2.0631   78.63 -0.2452  0.0288  0.2740  1423.2629  0.168754 -440.309483 -440.299117 -440.298173 -440.345130  37.487 -1890.577313 -1901.847375 -1913.109279 -1756.441617
98688    gdb_98689               CNC(=O)C1NC1(C)C       3.34090    0.927990    0.864070   4.5775   82.63 -0.2366  0.0248  0.2614  1473.8876  0.180892 -420.422326 -420.411774 -420.410829 -420.458290  37.888 -1949.116373 -1961.158270 -1973.012543 -1808.442032
98689    gdb_98690               CNC(=O)C1OC1(C)C       3.44644    0.931050    0.864430   4.2961   78.74 -0.2479  0.0126  0.2605  1454.9955  0.168016 -440.307122 -440.296613 -440.295669 -440.343069  37.236 -1889.095764 -1900.276092 -1911.537996 -1755.148321
98690    gdb_98691               CC1(CN1C(=O)NC)C       3.47374    0.999230    0.913300   3.2801   81.75 -0.2403  0.0501  0.2904  1401.6810  0.180571 -420.430150 -420.419602 -420.418658 -420.465861  37.799 -1954.026003 -1966.070411 -1977.925311 -1813.192903
98691    gdb_98692               COC(=O)C1CC1(C)C       3.27206    0.954550    0.901010   1.5053   81.60 -0.2642  0.0138  0.2780  1434.8054  0.180331 -424.262179 -424.251940 -424.250996 -424.297475  37.082 -2009.497799 -2021.736734 -2033.591634 -1868.764473
98692    gdb_98693               COC(=O)C1CC1(C)O       3.35935    0.956100    0.903910   0.6587   74.21 -0.2614  0.0105  0.2719  1382.6264  0.156362 -460.186278 -460.176244 -460.175300 -460.221462  36.069 -1825.536005 -1836.125847 -1846.794755 -1697.847336
98693    gdb_98694               COC(=O)C1NC1(C)C       3.12892    1.037900    0.935750   1.6468   77.59 -0.2483  0.0079  0.2562  1362.1954  0.168820 -440.299443 -440.289293 -440.288349 -440.334760  36.323 -1884.277123 -1895.682726 -1906.944630 -1749.934348
98694    gdb_98695               COC(=O)C1OC1(C)C       3.46488    0.956660    0.893140   2.8261   74.15 -0.2680 -0.0049  0.2631  1404.7041  0.155752 -460.184440 -460.174294 -460.173350 -460.219866  35.759 -1824.382644 -1834.902204 -1845.571112 -1696.845832
98695    gdb_98696               CC1(CN1C(=O)OC)C       3.49729    1.024800    0.943270   2.2143   77.61 -0.2516  0.0370  0.2887  1354.9893  0.168375 -440.307177 -440.296964 -440.296020 -440.342488  36.304 -1889.130277 -1900.496348 -1911.758252 -1754.783738
98696    gdb_98697                CCC(=O)C1CC1C#C       2.66578    1.093110    0.915260   2.7008   83.05 -0.2413 -0.0155  0.2259  1363.2477  0.156257 -385.870063 -385.860192 -385.859248 -385.905647  35.722 -1900.459952 -1911.153333 -1921.822241 -1773.534334
98697    gdb_98698                CCC(=O)C1CC1C#N       2.76563    1.084650    0.911040   5.7439   77.77 -0.2599 -0.0317  0.2282  1342.4703  0.146044 -401.976747 -401.967258 -401.966314 -402.012147  33.572 -1818.800951 -1828.844860 -1838.920772 -1698.137245
98698    gdb_98699                CCC(=O)C1NC1C#C       2.27464    1.203510    0.976310   2.5384   79.14 -0.2413 -0.0206  0.2207  1290.9408  0.144884 -401.905800 -401.896134 -401.895189 -401.941053  34.871 -1774.281070 -1784.213910 -1794.289194 -1653.525121
98699    gdb_98700                CCC(=O)C1NC1C#N       2.32043    1.205270    0.975630   4.0863   73.87 -0.2574 -0.0371  0.2202  1266.3295  0.134419 -418.010387 -418.001004 -418.000060 -418.045863  32.869 -1691.306182 -1700.527427 -1710.010343 -1577.067541
98700    gdb_98701                CCC(=O)C1OC1C#C       2.77588    1.080010    0.910840   3.4339   75.56 -0.2501 -0.0316  0.2186  1334.9253  0.131732 -421.782667 -421.772961 -421.772017 -421.818374  34.144 -1709.284943 -1718.304130 -1727.787046 -1595.551447
98701    gdb_98702                CCC(=O)C1OC1C#N       2.90256    1.071810    0.903050   5.6361   70.56 -0.2682 -0.0506  0.2175  1315.9647  0.121385 -437.885319 -437.875990 -437.875046 -437.920744  32.127 -1625.095825 -1633.462403 -1642.352323 -1517.562746
98702    gdb_98703                CCC(=O)N1CC1C#C       2.97756    1.078020    0.905140   3.1409   79.92 -0.2476  0.0064  0.2540  1342.8245  0.144659 -401.915164 -401.905412 -401.904468 -401.950640  34.730 -1780.157064 -1790.035938 -1800.111850 -1659.541049
98703    gdb_98704                CCC(=O)N1CC1C#N       3.04213    1.081590    0.905520   5.3365   74.80 -0.2658 -0.0113  0.2546  1316.6057  0.134298 -418.019546 -418.010150 -418.009206 -418.054843  32.684 -1697.053537 -1706.266624 -1715.749541 -1582.702572
98704    gdb_98705                CNC(=O)C1CC1C#C       2.29180    1.331380    0.943320   3.3299   80.10 -0.2365  0.0147  0.2512  1265.6785  0.145953 -401.934411 -401.924621 -401.923677 -401.970196  34.922 -1792.234730 -1802.089759 -1812.165671 -1671.812615
98705    gdb_98706                CNC(=O)C1CC1C#N       2.82966    1.107460    0.934510   6.5219   75.65 -0.2608  0.0045  0.2653  1296.3781  0.135712 -418.042528 -418.033110 -418.032165 -418.077896  32.878 -1711.474949 -1720.674231 -1730.156520 -1597.168537
98706    gdb_98707                CNC(=O)C1NC1C#C       2.25675    1.285930    1.058110   3.0108   75.80 -0.2408  0.0112  0.2520  1214.2295  0.134802 -417.975821 -417.966323 -417.965379 -418.010873  33.830 -1669.615706 -1678.764788 -1688.247704 -1555.111002
98707    gdb_98708                CNC(=O)C1NC1C#N       2.28517    1.299940    1.063670   4.3061   70.81 -0.2558 -0.0083  0.2475  1185.5759  0.124440 -434.080670 -434.071510 -434.070565 -434.115571  31.813 -1586.805226 -1595.277225 -1604.166518 -1478.583141
98708    gdb_98709                CNC(=O)C1OC1C#C       2.28668    1.299640    1.066550   2.5385   71.77 -0.2510 -0.0037  0.2473  1190.2388  0.121894 -437.855953 -437.846504 -437.845560 -437.891028  33.145 -1606.668396 -1614.959672 -1623.849592 -1498.915688
98709    gdb_98710                CNC(=O)C1OC1C#N       2.31320    1.315380    1.074320   2.4841   66.91 -0.2660 -0.0256  0.2404  1160.9595  0.111478 -453.958493 -453.949377 -453.948433 -453.993404  31.178 -1522.408998 -1530.020054 -1538.316978 -1420.930752
98710    gdb_98711                CNC(=O)N1CC1C#C       2.95738    1.141820    0.953580   3.6408   76.99 -0.2431  0.0282  0.2713  1273.2296  0.134026 -417.975035 -417.965364 -417.964420 -418.010315  34.097 -1669.122484 -1678.163006 -1687.645922 -1554.760852
98711    gdb_98712                CNC(=O)N1CC1C#N       3.07608    1.138690    0.945050   6.1571   71.93 -0.2623  0.0101  0.2724  1252.0496  0.123723 -434.079971 -434.070657 -434.069713 -434.115080  32.036 -1586.366597 -1594.741960 -1603.631880 -1478.275035
98712    gdb_98713                COC(=N)N1CC1C#C       2.84276    1.196060    0.999830   1.8009   76.59 -0.2396  0.0173  0.2569  1231.0798  0.134103 -417.945834 -417.936532 -417.935588 -417.980430  33.509 -1650.798594 -1660.070667 -1669.553583 -1536.007745
98713    gdb_98714                COC(=N)N1CC1C#N       2.89739    1.190730    1.002450   3.5385   71.61 -0.2589 -0.0045  0.2545  1207.7767  0.123664 -434.049666 -434.040694 -434.039750 -434.084157  31.512 -1567.349937 -1575.939908 -1584.829828 -1458.870574
98714    gdb_98715                COC(=O)C1CC1C#C       2.81795    1.134460    0.948930   1.7956   76.33 -0.2496  0.0042  0.2538  1283.5723  0.133645 -421.812748 -421.803327 -421.802382 -421.847691  33.538 -1728.161041 -1737.359068 -1746.841356 -1613.948128
98715    gdb_98716                COC(=O)C1CC1C#N       2.90161    1.132550    0.949570   4.9982   71.06 -0.2845 -0.0121  0.2724  1258.1236  0.123437 -437.919332 -437.910278 -437.909334 -437.954141  31.396 -1646.439289 -1654.978431 -1663.868351 -1538.519664
98716    gdb_98717                COC(=O)C1NC1C#C       2.34034    1.350820    1.042200   1.2944   72.24 -0.2550 -0.0034  0.2516  1184.5168  0.122149 -437.845287 -437.835986 -437.835042 -437.880224  32.660 -1599.975385 -1608.359533 -1617.249453 -1492.136081
98717    gdb_98718                COC(=O)C1NC1C#N       2.37058    1.386950    1.041450   3.2222   67.10 -0.2780 -0.0210  0.2570  1153.1162  0.111796 -453.950752 -453.941776 -453.940832 -453.985581  30.642 -1517.551450 -1525.250358 -1533.547282 -1416.021749
98718    gdb_98719                COC(=O)C1OC1C#C       2.97025    1.117910    0.942770   2.8938   68.92 -0.2690 -0.0155  0.2535  1256.1856  0.109188 -457.725475 -457.716231 -457.715287 -457.760501  31.950 -1537.063215 -1544.594578 -1552.891502 -1436.017323
98719    gdb_98720                COC(=O)C1OC1C#N       2.38963    1.397520    1.065680   1.7231   63.20 -0.2913 -0.0355  0.2558  1125.2017  0.098836 -473.828935 -473.820018 -473.819074 -473.863769  29.948 -1453.381125 -1460.228503 -1467.932431 -1358.592126
98720    gdb_98721                COC(=O)N1CC1C#C       2.89551    1.192010    0.999110   2.3736   72.66 -0.2547  0.0171  0.2718  1219.6551  0.121870 -437.852193 -437.842889 -437.841945 -437.886998  32.549 -1604.308962 -1612.691227 -1621.581147 -1496.386827
98721    gdb_98722                COC(=O)N1CC1C#N       2.97999    1.187440    0.996000   4.3662   67.60 -0.2819 -0.0022  0.2797  1197.4736  0.111560 -453.956032 -453.947094 -453.946149 -453.990618  30.496 -1520.864698 -1528.587451 -1536.883748 -1419.182512
98722    gdb_98723                OCC(=N)N1CC1C#C       2.94034    1.104480    0.912720   4.0555   76.70 -0.2507  0.0038  0.2545  1283.9354  0.134007 -417.939468 -417.930245 -417.929301 -417.973976  33.701 -1646.803872 -1656.125518 -1665.608434 -1531.957802
98723    gdb_98724                OCC(=N)N1CC1C#N       3.02755    1.095920    0.907880   4.7228   71.78 -0.2654 -0.0160  0.2493  1264.1124  0.123493 -434.042311 -434.033398 -434.032453 -434.076682  31.771 -1562.734608 -1571.361602 -1580.250895 -1454.179944
98724    gdb_98725                OCC(=O)C1CC1C#C       2.76389    1.093070    0.912870   3.2197   76.51 -0.2556 -0.0316  0.2240  1303.1987  0.133224 -421.793574 -421.784306 -421.783362 -421.828224  33.831 -1716.129183 -1725.423219 -1734.906135 -1601.732410
98725    gdb_98726                OCC(=O)C1CC1C#N       2.86591    1.083710    0.908410   5.6939   71.18 -0.2785 -0.0478  0.2307  1282.7158  0.122925 -437.898999 -437.890079 -437.889135 -437.933472  31.774 -1633.680148 -1642.303377 -1651.193297 -1525.549680
98726    gdb_98727                OCC(=O)C1NC1C#C       2.34525    1.212390    0.994240   3.9121   72.32 -0.2602 -0.0367  0.2235  1225.1522  0.121757 -437.828719 -437.819617 -437.818672 -437.863138  33.050 -1589.578816 -1598.087838 -1606.977130 -1481.414462
98727    gdb_98728                OCC(=O)C1NC1C#N       2.39486    1.206070    0.992870   5.6985   67.11 -0.2719 -0.0533  0.2186  1203.5990  0.111233 -453.931666 -453.922836 -453.921892 -453.966071  31.139 -1505.574814 -1513.365338 -1521.662262 -1403.779049
98728    gdb_98729                OCC(=O)C1OC1C#C       2.87808    1.081980    0.909300   2.9238   69.16 -0.2723 -0.0491  0.2232  1273.9102  0.108692 -457.704815 -457.695724 -457.694780 -457.739505  32.265 -1524.098879 -1531.726251 -1540.023175 -1422.842145
98729    gdb_98730                OCC(=O)C1OC1C#N       3.00612    1.072420    0.900740   4.9285   64.12 -0.2884 -0.0679  0.2206  1255.7365  0.098151 -473.806257 -473.797451 -473.796507 -473.840852  30.402 -1439.150476 -1446.067508 -1453.771436 -1344.211502
98730    gdb_98731                OCC(=O)N1CC1C#C       2.97471    1.095730    0.915850   3.7952   72.90 -0.2609 -0.0083  0.2526  1274.1490  0.121622 -437.837973 -437.828789 -437.827845 -437.872569  32.877 -1595.385784 -1603.843351 -1612.733271 -1487.332499
98731    gdb_98732                OCC(=O)N1CC1C#N       3.06029    1.094130    0.912480   5.1218   67.87 -0.2772 -0.0260  0.2512  1251.2773  0.111107 -453.940883 -453.931982 -453.931038 -453.975437  30.963 -1511.358564 -1519.104535 -1527.401459 -1409.656298
98732    gdb_98733                CCC(=O)C1CC1C=O       2.91664    0.925330    0.822580   4.1374   78.41 -0.2413 -0.0365  0.2048  1474.2395  0.156587 -423.051174 -423.041384 -423.040439 -423.087074  34.525 -1877.432882 -1888.176464 -1898.844744 -1750.449533
98733    gdb_98734                CCC(=O)C1CN1C=O       3.77071    0.941440    0.822410   5.2369   75.45 -0.2504 -0.0386  0.2117  1420.0979  0.145164 -439.099430 -439.089877 -439.088933 -439.134948  33.285 -1759.109785 -1769.112906 -1779.188818 -1638.264102
98734    gdb_98735                CCC(=O)C1NC1C=O       3.21075    0.929150    0.801980   5.0363   75.06 -0.2442 -0.0432  0.2010  1462.0758  0.144882 -439.084432 -439.074708 -439.073764 -439.121106  33.738 -1749.698405 -1759.594222 -1769.670134 -1629.578122
98735    gdb_98736                CCC(=O)C1OC1C=O       2.97592    0.943630    0.835860   3.9386   70.84 -0.2574 -0.0578  0.1996  1424.1680  0.131958 -458.963485 -458.953860 -458.952916 -458.999480  33.060 -1686.074012 -1695.143400 -1704.626316 -1572.265215
98736    gdb_98737                CCC(=O)N1CC1C=O       4.74447    0.777550    0.702880   4.5211   75.96 -0.2566 -0.0365  0.2201  1597.5439  0.144565 -439.097655 -439.087864 -439.086919 -439.133748  33.685 -1757.995956 -1767.849730 -1777.925015 -1637.511091
98737    gdb_98738                CNC(=O)C1CC1C=O       2.97837    0.949450    0.847190   5.0702   76.22 -0.2371 -0.0185  0.2187  1419.5710  0.146346 -439.117648 -439.107966 -439.107021 -439.153332  33.782 -1770.541744 -1780.463916 -1790.539201 -1649.800227
98738    gdb_98739                CNC(=O)C1CN1C=O       3.82378    0.970440    0.851270   6.5054   73.29 -0.2471 -0.0032  0.2439  1361.3023  0.134918 -455.166111 -455.156658 -455.155714 -455.201453  32.547 -1652.348541 -1661.525233 -1671.008149 -1537.769790
98739    gdb_98740                CNC(=O)C1NC1C=O       2.28778    1.271020    0.892150   2.7583   71.10 -0.2500 -0.0377  0.2123  1288.5654  0.134405 -455.147652 -455.137981 -455.137037 -455.183964  33.044 -1640.765353 -1649.805247 -1659.288163 -1526.795285
98740    gdb_98741                CNC(=O)C1OC1C=O       3.27772    0.956510    0.838660   5.3423   69.13 -0.2504 -0.0395  0.2109  1381.9826  0.121706 -475.030684 -475.021129 -475.020185 -475.067000  32.293 -1579.637818 -1587.861951 -1596.751871 -1472.407825
98741    gdb_98742                CNC(=O)N1CC1C=O       2.93161    1.213260    1.067300   3.6752   71.66 -0.2459 -0.0385  0.2074  1190.2293  0.134232 -455.156104 -455.146491 -455.145547 -455.191692  32.795 -1646.069059 -1655.145349 -1664.628265 -1531.644675
98742    gdb_98743                COC(=N)N1CC1C=O       2.77022    1.285830    1.158910   2.8245   71.79 -0.2420 -0.0485  0.1935  1138.1299  0.134130 -455.124122 -455.114900 -455.113956 -455.158834  32.270 -1626.000066 -1635.321712 -1644.804628 -1511.025984
98743    gdb_98744                COC(=O)C1CC1C=O       3.09425    0.960700    0.855740   3.7497   71.73 -0.2457 -0.0273  0.2184  1384.9741  0.134029 -458.994046 -458.984718 -458.983773 -459.029263  32.315 -1705.251315 -1714.507073 -1723.989361 -1590.954316
98744    gdb_98745                COC(=O)C1CN1C=O       3.88201    0.989030    0.865620   4.7356   68.56 -0.2557 -0.0201  0.2356  1322.8217  0.122561 -475.041853 -475.032720 -475.031776 -475.076805  31.127 -1586.646466 -1595.135408 -1604.025328 -1478.560551
98745    gdb_98746                COC(=O)C1NC1C=O       2.49929    1.150770    0.948020   2.1505   67.61 -0.2559 -0.0395  0.2163  1265.2139  0.122290 -475.026894 -475.017587 -475.016643 -475.062589  31.591 -1577.259559 -1585.639314 -1594.529234 -1469.639883
98746    gdb_98747                COC(=O)C1OC1C=O       2.47915    1.366290    1.108330   1.3448   63.24 -0.2677 -0.0534  0.2143  1124.1419  0.109099 -494.900482 -494.891200 -494.890256 -494.936504  30.754 -1510.205830 -1517.712720 -1526.009644 -1409.528914
98747    gdb_98748                COC(=O)N1CC1C=O       2.90075    1.292280    1.138690   2.6544   67.39 -0.2599 -0.0478  0.2120  1125.1009  0.122136 -475.032902 -475.023748 -475.022804 -475.067610  31.208 -1581.029633 -1589.505397 -1598.395317 -1472.790606
98748    gdb_98749                OCC(=N)N1CC1C=O       4.77705    0.776880    0.697680   2.6416   73.04 -0.2624 -0.0480  0.2144  1547.8184  0.133774 -455.120249 -455.110937 -455.109993 -455.155324  32.771 -1623.569723 -1632.834894 -1642.317810 -1508.823428
98749    gdb_98750                OCC(=O)C1CC1C=O       3.05672    0.917710    0.817310   3.8142   71.82 -0.2528 -0.0507  0.2022  1415.2202  0.133404 -458.973868 -458.964616 -458.963671 -459.009015  32.746 -1692.589438 -1701.892887 -1711.375175 -1578.248513
98750    gdb_98751                OCC(=O)C1CN1C=O       3.80910    0.947580    0.827440   3.8350   68.78 -0.2628 -0.0556  0.2073  1350.9923  0.121923 -475.021043 -475.012007 -475.011063 -475.055791  31.564 -1573.588004 -1582.137814 -1591.027734 -1465.374077
98751    gdb_98752                OCC(=O)C1NC1C=O       3.18463    0.927240    0.811140   4.4068   68.25 -0.2566 -0.0586  0.1980  1395.6438  0.121707 -475.006763 -474.997594 -474.996650 -475.042272  31.978 -1564.627176 -1573.093527 -1581.983447 -1456.890783
98752    gdb_98753                OCC(=O)C1OC1C=O       3.11830    0.937360    0.830460   2.8450   64.42 -0.2690 -0.0723  0.1967  1365.2625  0.108736 -494.884759 -494.875671 -494.874727 -494.919953  31.310 -1500.339506 -1507.968133 -1516.265057 -1399.143012
98753    gdb_98754                OCC(=O)N1CC1C=O       2.97876    1.175630    1.036200   4.8339   67.53 -0.2638 -0.0573  0.2065  1179.2572  0.121797 -475.018445 -475.009360 -475.008416 -475.053096  31.618 -1571.957736 -1580.476798 -1589.366718 -1463.682940
98754    gdb_98755               CCC(=O)C1CC2CC12       3.62399    1.004970    0.970880   2.6172   82.30 -0.2298 -0.0070  0.2228  1350.4126  0.181734 -387.085238 -387.076021 -387.075077 -387.120298  34.099 -2035.141581 -2048.022459 -2059.877359 -1894.516187
98755    gdb_98756               CCC(=O)C1CC2CN12       3.54140    1.076800    1.004690   1.2073   78.76 -0.2384 -0.0199  0.2184  1287.0445  0.170178 -403.121840 -403.112799 -403.111854 -403.156509  33.216 -1909.505494 -1921.607633 -1932.868910 -1775.012118
98756    gdb_98757               CCC(=O)C1CC2NC12       3.64558    1.036120    0.922720   3.1023   78.92 -0.2267 -0.0026  0.2241  1344.1277  0.169964 -403.120524 -403.111372 -403.110427 -403.155995  33.447 -1908.679693 -1920.712178 -1931.973454 -1774.689578
98757    gdb_98758               CCC(=O)C1CC2OC12       2.57757    1.327540    1.174580   3.1432   74.62 -0.2370 -0.0166  0.2204  1149.4665  0.157894 -423.000721 -422.991892 -422.990947 -423.035137  32.423 -1845.773170 -1857.119788 -1867.788069 -1717.858598
98758    gdb_98759               CCC(=O)C1CN2CC12       3.77853    0.991430    0.961240   2.5833   78.52 -0.2311 -0.0165  0.2145  1336.8277  0.170183 -403.121569 -403.112499 -403.111555 -403.156582  33.132 -1909.335439 -1921.419380 -1932.681284 -1775.057926
98759    gdb_98760               CCC(=O)C1OC2CC12       3.83578    1.007090    0.992460   3.5542   75.33 -0.2384 -0.0170  0.2213  1303.4558  0.157297 -422.996861 -422.987911 -422.986967 -423.031512  32.667 -1843.350986 -1854.621675 -1865.290583 -1715.583878
98760    gdb_98761               CCC(=O)N1CC2CC12       4.03116    1.024660    0.890140   3.6291   81.08 -0.2274  0.0321  0.2595  1364.1081  0.170454 -403.144203 -403.135118 -403.134174 -403.179036  33.199 -1923.538478 -1935.613006 -1946.874910 -1789.148013
98761    gdb_98762               CNC(=O)C1CC2CC12       3.73707    1.064420    0.933910   3.3645   79.67 -0.2347  0.0346  0.2693  1319.9318  0.171134 -403.149236 -403.140004 -403.139060 -403.184826  33.481 -1926.696731 -1938.679015 -1949.940919 -1792.781290
98762    gdb_98763               CNC(=O)C1CC2CN12       3.32901    1.206040    1.001940   2.2334   75.82 -0.2371  0.0271  0.2641  1227.3826  0.159865 -419.190207 -419.181281 -419.180337 -419.224689  32.384 -1803.802231 -1815.087353 -1825.756261 -1675.568884
98763    gdb_98764               CNC(=O)C1CC2NC12       3.08625    1.211680    1.015180   4.4628   76.69 -0.2262  0.0364  0.2626  1225.9737  0.160579 -419.193171 -419.184448 -419.183504 -419.227307  32.055 -1805.662168 -1817.074674 -1827.743582 -1677.211703
98764    gdb_98765               CNC(=O)C1CC2OC12       3.11610    1.223330    1.026030   3.0782   72.69 -0.2361  0.0279  0.2641  1200.4578  0.147682 -439.076049 -439.067387 -439.066443 -439.110147  31.443 -1744.437997 -1755.000228 -1765.076140 -1622.701251
98765    gdb_98766               CNC(=O)C1OC2CC12       3.26633    1.208900    0.986410   4.9692   72.64 -0.2383  0.0180  0.2563  1222.8040  0.147008 -439.061277 -439.052406 -439.051462 -439.095918  31.972 -1735.168434 -1745.599516 -1755.675428 -1613.772425
98766    gdb_98767               CNC(=O)N1CC2CC12       3.96557    1.098340    0.951360   3.5253   77.53 -0.2269  0.0576  0.2844  1279.7912  0.159731 -419.201484 -419.192512 -419.191568 -419.235861  32.557 -1810.878650 -1822.134906 -1832.803814 -1682.579415
98767    gdb_98768               COC(=O)C1CC2CC12       3.87689    1.034950    1.017420   1.6889   75.79 -0.2495  0.0147  0.2642  1270.9782  0.159179 -423.028880 -423.020116 -423.019172 -423.063415  31.876 -1863.443196 -1874.830602 -1885.499510 -1735.603298
98768    gdb_98769               COC(=O)C1CC2CN12       3.99717    1.050150    1.045380   0.8582   72.61 -0.2388 -0.0035  0.2353  1233.4100  0.147607 -439.063799 -439.055213 -439.054268 -439.097973  31.013 -1736.751012 -1747.360934 -1757.436218 -1615.061956
98769    gdb_98770               COC(=O)C1CC2NC12       3.59357    1.132690    1.013000   2.1063   72.22 -0.2334  0.0215  0.2549  1225.0623  0.147475 -439.065131 -439.056456 -439.055512 -439.099682  31.196 -1737.586854 -1748.140928 -1758.216840 -1616.134369
98770    gdb_98771               COC(=O)C1CC2OC12       3.62460    1.139650    1.019930   2.7147   68.37 -0.2610  0.0139  0.2748  1201.9985  0.134615 -458.948522 -458.939914 -458.938970 -458.983323  30.448 -1676.684595 -1686.392159 -1695.875075 -1562.126552
98771    gdb_98772               COC(=O)C1CN2CC12       4.11793    1.010910    1.001130   2.3564   72.00 -0.2392  0.0041  0.2433  1263.0689  0.147710 -439.065011 -439.056415 -439.055471 -439.099449  30.886 -1737.511553 -1748.115200 -1758.191112 -1615.988160
98772    gdb_98773               COC(=O)C1NC2CC12       4.09688    1.080460    0.955480   2.2581   72.10 -0.2194  0.0091  0.2285  1262.8418  0.147399 -439.057936 -439.049213 -439.048269 -439.092548  31.417 -1733.071926 -1743.595880 -1753.671792 -1611.657720
98773    gdb_98774               COC(=O)C1OC2CC12       4.12329    1.043260    1.035200   2.8338   68.78 -0.2442  0.0016  0.2459  1224.6266  0.134755 -458.940164 -458.931654 -458.930710 -458.974309  30.468 -1671.439875 -1681.208935 -1690.691851 -1556.470186
98774    gdb_98775               COC(=O)N1CC2CC12       4.00677    1.117250    0.970910   2.4606   73.79 -0.2340  0.0499  0.2839  1245.8545  0.147597 -439.081457 -439.072782 -439.071838 -439.115628  31.078 -1747.831566 -1758.385640 -1768.461552 -1626.140628
98775    gdb_98776               OCC(=O)C1CC2CC12       3.80556    0.991530    0.973400   3.2284   75.50 -0.2501 -0.0248  0.2254  1292.5914  0.158777 -423.008777 -423.000191 -422.999247 -423.042843  32.182 -1850.828383 -1862.327485 -1872.996393 -1722.694183
98776    gdb_98777               OCC(=O)C1CC2CN12       3.71536    1.063570    1.007230   2.7281   72.05 -0.2506 -0.0376  0.2130  1230.3204  0.147013 -439.044290 -439.035773 -439.034829 -439.078425  31.434 -1724.508939 -1735.162159 -1745.238071 -1602.795410
98777    gdb_98778               OCC(=O)C1CC2NC12       3.25624    1.094990    1.015980   4.7369   72.37 -0.2425 -0.0209  0.2215  1225.1834  0.147310 -439.045288 -439.036867 -439.035923 -439.079197  31.484 -1725.135193 -1735.848654 -1745.924566 -1603.279847
98778    gdb_98779               OCC(=O)C1CC2OC12       3.27765    1.115240    1.016620   4.2517   68.59 -0.2595 -0.0292  0.2302  1200.3705  0.134562 -458.928571 -458.920245 -458.919301 -458.962410  30.713 -1664.165163 -1674.049685 -1683.532601 -1549.003456
98779    gdb_98780               OCC(=O)C1CN2CC12       3.99860    0.974250    0.961490   1.6957   71.76 -0.2442 -0.0349  0.2094  1281.1366  0.147168 -439.044475 -439.036014 -439.035070 -439.078521  31.259 -1724.625028 -1735.313389 -1745.389301 -1602.855651
98780    gdb_98781               OCC(=O)C1OC2CC12       4.02249    0.998950    0.993490   3.5324   68.65 -0.2533 -0.0356  0.2177  1244.4796  0.134220 -458.919432 -458.911075 -458.910131 -458.953215  30.798 -1658.430358 -1668.295427 -1677.778343 -1543.233511
98781    gdb_98782               OCC(=O)N1CC2CC12       4.16428    1.019520    0.889070   4.8807   74.04 -0.2418  0.0193  0.2611  1305.3040  0.147448 -439.068367 -439.059877 -439.058933 -439.102306  31.278 -1739.617473 -1750.287636 -1760.363548 -1617.780953
98782    gdb_98783                CCC(=O)C1CC=CC1       3.97089    0.930390    0.837020   2.4170   83.98 -0.2374 -0.0067  0.2306  1456.9191  0.182044 -387.129852 -387.120383 -387.119439 -387.165644  34.252 -2063.137268 -2075.860013 -2087.714913 -1922.971210
98783    gdb_98784                CCC(=O)C1CN=CO1       4.05045    0.994230    0.917310   3.1664   72.43 -0.2448 -0.0223  0.2225  1323.8461  0.147003 -439.117138 -439.108125 -439.107180 -439.152387  31.470 -1770.221714 -1780.563690 -1790.638975 -1649.207231
98784    gdb_98785                CCC(=O)N1CC=CC1       4.04628    1.017790    0.829840   3.6206   81.75 -0.2295  0.0106  0.2401  1402.5130  0.170977 -403.195716 -403.186504 -403.185559 -403.230460  33.274 -1955.863349 -1967.858184 -1979.119460 -1821.417036
98785    gdb_98786                CNC(=O)C1CC=CC1       4.32031    0.899720    0.872870   3.2976   82.06 -0.2347  0.0272  0.2618  1422.7228  0.171789 -403.196806 -403.187452 -403.186508 -403.232823  33.506 -1956.547334 -1968.453062 -1979.714966 -1822.899840
98786    gdb_98787                CNC(=O)C1CN=CO1       3.34725    1.163000    0.970600   3.2153   69.50 -0.2467  0.0121  0.2588  1226.8030  0.137085 -455.189646 -455.180907 -455.179963 -455.224375  30.515 -1667.116965 -1676.741699 -1686.224615 -1552.153552
98787    gdb_98788                CNC(=O)N1CC=CC1       4.09395    1.056060    0.855190   3.7067   78.96 -0.2240  0.0133  0.2373  1348.9512  0.160092 -419.251610 -419.242354 -419.241410 -419.286551  32.788 -1842.333166 -1853.411210 -1864.080118 -1714.387846
98788    gdb_98789                COC(=O)C1CC=CC1       4.16969    0.975710    0.873930   1.5985   77.35 -0.2405  0.0170  0.2575  1366.7917  0.159434 -423.073967 -423.064931 -423.063987 -423.109489  32.082 -1891.735695 -1902.952418 -1913.621326 -1764.515147
98789    gdb_98790                COC(=O)C1CN=CO1       4.20366    1.056230    0.959330   2.6914   65.63 -0.2558  0.0011  0.2569  1232.9152  0.124341 -475.060486 -475.051841 -475.050896 -475.095607  29.324 -1598.338842 -1607.134008 -1616.023300 -1490.358975
98790    gdb_98791                COC(=O)N1CC=CC1       4.15153    1.087870    0.876080   2.5098   74.98 -0.2304  0.0127  0.2431  1305.5954  0.148000 -439.133484 -439.124559 -439.123615 -439.168097  31.285 -1780.478976 -1790.876173 -1800.952085 -1659.065398
98791    gdb_98792                OCC(=O)C1CC=CC1       4.19303    0.914220    0.841080   2.9384   77.12 -0.2483 -0.0244  0.2239  1396.7300  0.159006 -423.053521 -423.044633 -423.043689 -423.088666  32.390 -1878.905646 -1890.215240 -1900.884148 -1751.448528
98792    gdb_98793                OCC(=O)C1CN=CO1       4.24980    0.984140    0.915930   2.4689   65.84 -0.2610 -0.0407  0.2203  1265.7723  0.123845 -475.039061 -475.030602 -475.029658 -475.073591  29.666 -1584.894461 -1593.806344 -1602.696264 -1476.543737
98793    gdb_98794                C1C=CCN1C(=O)CO       4.18692    1.020960    0.833550   4.7803   74.56 -0.2447  0.0011  0.2458  1336.0192  0.148096 -439.120403 -439.111846 -439.110901 -439.154196  31.279 -1772.270531 -1782.898651 -1792.973936 -1650.342395
98794    gdb_98795                CCC(=N)N1CCC1=O       2.98857    1.175660    0.861830   3.1545   80.07 -0.2549 -0.0159  0.2389  1346.3104  0.159127 -419.247371 -419.238092 -419.237148 -419.282196  33.283 -1839.673155 -1850.736767 -1861.405675 -1711.655044
98795    gdb_98796                CCC(=O)C1CCC1=O       2.88003    1.129240    0.897840   2.1640   77.80 -0.2445 -0.0384  0.2060  1342.5931  0.156603 -423.063559 -423.053967 -423.053023 -423.099315  33.984 -1885.204581 -1896.072409 -1906.741317 -1758.130871
98796    gdb_98797                CCC(=O)C1CNC1=O       2.91701    1.147070    0.910880   2.5283   73.83 -0.2488 -0.0207  0.2282  1304.6674  0.146307 -439.132401 -439.122976 -439.122031 -439.167675  33.127 -1779.799384 -1789.882826 -1799.958111 -1658.800589
98797    gdb_98798                CCC(=O)C1COC1=N       2.97422    1.131420    0.902880   1.9212   73.84 -0.2564 -0.0255  0.2309  1312.5596  0.146268 -439.106796 -439.097584 -439.096640 -439.141896  32.610 -1763.732016 -1773.949118 -1784.025030 -1642.624034
98798    gdb_98799                CCC(=O)C1COC1=O       2.99463    1.131050    0.902940   3.1643   69.24 -0.2643 -0.0356  0.2288  1294.7677  0.134285 -459.011091 -459.002043 -459.001098 -459.046112  31.560 -1715.947206 -1725.378666 -1734.860955 -1601.527215
98799    gdb_98800                CCC(=O)C1OCC1=O       2.92305    1.142150    0.918650   1.8180   70.68 -0.2510 -0.0515  0.1995  1291.9135  0.132507 -458.973982 -458.964640 -458.963696 -459.009477  32.316 -1692.660974 -1701.907947 -1711.390863 -1578.538423
98800    gdb_98801                CCC(=O)N1CCC1=N       3.00774    1.176040    0.863570   3.3268   80.33 -0.2485 -0.0131  0.2353  1347.4343  0.158801 -419.247173 -419.237733 -419.236788 -419.282411  33.524 -1839.548909 -1850.511491 -1861.179771 -1711.789959
98801    gdb_98802                CCC(=O)N1CCC1=O       3.03383    1.173890    0.864580   1.8908   75.22 -0.2578 -0.0283  0.2294  1328.9902  0.146504 -439.150618 -439.141271 -439.140326 -439.186113  32.596 -1791.230716 -1801.363103 -1811.438388 -1670.370600
98802    gdb_98803                CNC(=N)N1CCC1=O       3.01160    1.246970    0.897110   2.5965   76.94 -0.2212 -0.0053  0.2159  1284.0009  0.147922 -435.303879 -435.294393 -435.293449 -435.339267  33.125 -1726.528263 -1736.572799 -1746.648711 -1605.240813
98803    gdb_98804                CNC(=O)C1CCC1=O       2.80815    1.232710    0.908120   1.5761   74.66 -0.2429 -0.0352  0.2077  1285.4299  0.146484 -439.130934 -439.121518 -439.120574 -439.166407  33.007 -1778.878828 -1788.967918 -1799.043830 -1658.004907
98804    gdb_98805                CNC(=O)C1CNC1=O       2.79422    1.272070    0.929310   1.5356   70.66 -0.2464  0.0138  0.2602  1240.1066  0.136311 -455.200574 -455.191378 -455.190434 -455.235516  32.039 -1673.974384 -1683.312345 -1692.795261 -1559.144629
98805    gdb_98806                CNC(=O)C1COC1=N       2.83832    1.249920    0.922690   1.2667   71.03 -0.2528  0.0077  0.2606  1248.0762  0.136298 -455.176264 -455.167276 -455.166331 -455.210969  31.554 -1658.719640 -1668.188123 -1677.670412 -1543.741166
98806    gdb_98807                CNC(=O)C1COC1=O       2.86784    1.249930    0.925720   1.5642   66.24 -0.2612 -0.0078  0.2533  1228.4835  0.124216 -475.079240 -475.070359 -475.069415 -475.114020  30.597 -1610.107145 -1618.754219 -1627.644139 -1501.913299
98807    gdb_98808                CNC(=O)C1NCC1=O       2.84510    1.233690    0.903060   2.4177   71.37 -0.2370 -0.0408  0.1962  1270.3321  0.135197 -455.162684 -455.153473 -455.152529 -455.197616  32.273 -1650.198068 -1659.526617 -1669.009533 -1535.362038
98808    gdb_98809                CNC(=O)C1OCC1=O       2.82694    1.258790    0.926560   2.6180   67.83 -0.2502 -0.0489  0.2014  1234.6649  0.122314 -475.039495 -475.030307 -475.029362 -475.074713  31.460 -1585.166800 -1593.621229 -1602.510521 -1477.247802
98809    gdb_98810                CNC(=O)N1CCC1=N       3.00191    1.254410    0.899840   3.2407   77.54 -0.2395  0.0036  0.2431  1282.7303  0.148527 -435.311697 -435.302440 -435.301496 -435.346588  32.546 -1731.434128 -1741.622364 -1751.698276 -1609.834806
98810    gdb_98811                CNC(=O)N1CCC1=O       3.03150    1.249850    0.900130   1.4084   72.52 -0.2527 -0.0110  0.2417  1265.9534  0.136327 -455.214402 -455.205278 -455.204334 -455.249206  31.599 -1682.651578 -1692.034720 -1701.517636 -1567.735228
98811    gdb_98812                COC(=N)N1CCC1=N       3.03493    1.263160    0.907310   1.9135   77.81 -0.2343  0.0056  0.2400  1271.6972  0.147974 -435.272093 -435.262958 -435.262014 -435.306724  32.448 -1706.582262 -1716.847054 -1726.922966 -1584.819788
98812    gdb_98813                COC(=N)N1CCC1=O       3.07249    1.250680    0.904150   2.9442   73.44 -0.2523 -0.0071  0.2451  1262.1632  0.135706 -455.173196 -455.164216 -455.163272 -455.207747  31.506 -1656.794442 -1666.267946 -1675.750862 -1541.719332
98813    gdb_98814                COC(=O)C1CCC1=O       3.08718    1.139580    0.935900   1.9640   70.86 -0.2515 -0.0321  0.2195  1274.8741  0.133876 -459.003765 -458.994527 -458.993582 -459.039362  31.862 -1711.350075 -1720.662308 -1730.144597 -1597.291529
98814    gdb_98815                COC(=O)C1CNC1=O       3.14713    1.144490    0.951900   2.5800   67.25 -0.2595 -0.0025  0.2570  1239.8481  0.123602 -475.072776 -475.063719 -475.062775 -475.107881  30.987 -1606.050927 -1614.587560 -1623.477480 -1498.061021
98815    gdb_98816                COC(=O)C1COC1=N       3.22544    1.132240    0.949390   2.0906   67.14 -0.2705 -0.0066  0.2639  1242.8781  0.123589 -475.046851 -475.038018 -475.037074 -475.081731  30.440 -1589.782756 -1598.459951 -1607.349871 -1481.651660
98816    gdb_98817                COC(=O)C1NCC1=O       3.08470    1.159920    0.931760   2.4768   67.51 -0.2501 -0.0365  0.2136  1254.3251  0.122365 -475.035756 -475.026627 -475.025682 -475.071162  31.216 -1582.820544 -1591.311996 -1600.201288 -1475.019518
98817    gdb_98818                COC(=O)C1OCC1=O       3.10532    1.162290    0.964540   1.1149   63.73 -0.2697 -0.0473  0.2223  1218.9567  0.109856 -494.914645 -494.905693 -494.904749 -494.949842  30.171 -1519.093240 -1526.807208 -1535.104132 -1417.898629
98818    gdb_98819                COC(=O)N1CCC1=N       3.08386    1.261640    0.910830   0.6499   73.07 -0.2516 -0.0044  0.2472  1253.4764  0.135929 -455.182040 -455.172971 -455.172027 -455.216756  31.413 -1662.344132 -1671.761787 -1681.244703 -1547.372561
98819    gdb_98820                COC(=O)N1CCC1=O       3.12633    1.246350    0.906450   1.4694   68.76 -0.2646 -0.0168  0.2478  1245.3050  0.123620 -475.082814 -475.073881 -475.072937 -475.117462  30.503 -1612.349863 -1620.964306 -1629.854226 -1504.073185
98820    gdb_98821              C1CN(C1=O)C(=O)CN       3.05433    1.172680    0.864830   3.0723   71.58 -0.2448 -0.0321  0.2127  1297.7377  0.135875 -455.192318 -455.183036 -455.182092 -455.228045  32.066 -1668.793670 -1678.077665 -1687.560581 -1554.456510
98821    gdb_98822                OCC(=N)N1CCC1=O       3.01325    1.189000    0.866520   3.0844   73.07 -0.2568 -0.0179  0.2389  1283.6218  0.135385 -455.160135 -455.151044 -455.150100 -455.194685  32.099 -1648.598547 -1658.002397 -1667.485313 -1533.522809
98822    gdb_98823                OCC(=O)C1CNC1=O       3.02098    1.136860    0.911790   4.4025   67.04 -0.2678 -0.0367  0.2311  1247.5671  0.123143 -475.054197 -475.045295 -475.044351 -475.088785  31.385 -1594.392437 -1603.026334 -1611.916254 -1486.078109
98823    gdb_98824                OCC(=O)C1COC1=N       3.08280    1.123690    0.904320   3.0428   66.93 -0.2735 -0.0416  0.2319  1253.9136  0.123053 -475.028044 -475.019331 -475.018387 -475.062481  30.912 -1577.981195 -1586.733690 -1595.623610 -1469.572112
98824    gdb_98825                OCC(=O)C1COC1=O       3.11245    1.118770    0.903090   3.6350   62.46 -0.2815 -0.0515  0.2300  1238.2332  0.111037 -494.931844 -494.923280 -494.922336 -494.966225  29.878 -1529.885767 -1537.843209 -1546.140133 -1428.179109
98825    gdb_98826                OCC(=O)C1OCC1=O       3.02548    1.130960    0.919490   2.6128   63.82 -0.2709 -0.0632  0.2077  1235.4517  0.109315 -494.894825 -494.886009 -494.885065 -494.929570  30.575 -1506.656012 -1514.455321 -1522.752245 -1405.177766
98826    gdb_98827                OCC(=O)N1CCC1=N       3.10209    1.181390    0.869560   5.3379   73.25 -0.2566 -0.0264  0.2302  1282.0257  0.135785 -455.169617 -455.160767 -455.159823 -455.203821  31.735 -1654.548588 -1664.103667 -1673.586583 -1539.255732
98827    gdb_98828              C1CN(C1=O)C(=O)CO       3.05766    1.187230    0.869190   2.4351   68.18 -0.2606 -0.0308  0.2298  1266.7266  0.122955 -475.063611 -475.054559 -475.053615 -475.098290  31.331 -1600.299807 -1608.839577 -1617.729497 -1492.042582
98828    gdb_98829                 CC1CCC1C(=O)CO       3.12113    0.995590    0.923540   3.0771   79.23 -0.2605 -0.0268  0.2337  1374.8085  0.181203 -424.235690 -424.225996 -424.225052 -424.271035  35.516 -1992.875713 -2005.456641 -2017.311541 -1852.173135
98829    gdb_98830                 CC1CCN1C(=O)CO       3.17374    1.050330    0.836510   4.7745   77.38 -0.2460  0.0205  0.2666  1397.5551  0.170039 -440.305648 -440.295925 -440.294981 -440.341119  34.578 -1888.170816 -1899.844366 -1911.106270 -1753.924678
98830    gdb_98831                 CC1COC1C(=O)CO       2.93547    1.091290    0.963550   3.4147   71.80 -0.2511 -0.0369  0.2142  1290.0496  0.157152 -460.151900 -460.142360 -460.141415 -460.187306  33.882 -1803.963501 -1814.863332 -1825.531613 -1676.414139
98831    gdb_98832                 CC1OCC1C(=O)CO       3.15783    1.019540    0.930620   2.3991   72.15 -0.2567 -0.0385  0.2181  1319.5296  0.157279 -460.157395 -460.147906 -460.146962 -460.192844  33.837 -1807.411663 -1818.343497 -1829.012405 -1679.889284
98832    gdb_98833                 CCC(=O)C1CCC1C       3.02462    1.001080    0.922320   2.4782   86.04 -0.2369 -0.0094  0.2275  1434.5316  0.204112 -388.311883 -388.301547 -388.300602 -388.348196  37.448 -2177.020739 -2190.976539 -2204.016803 -2023.810651
98833    gdb_98834                 CCC(=O)C1CCC1O       3.00173    1.068890    0.922340   3.2318   78.98 -0.2462 -0.0226  0.2235  1370.3609  0.181585 -424.242423 -424.232866 -424.231922 -424.277446  35.355 -1997.100731 -2009.767627 -2021.622527 -1856.196095
98834    gdb_98835                 CCC(=O)C1CCN1C       3.06259    1.043020    0.924340   1.9266   83.45 -0.1999 -0.0144  0.1855  1402.6911  0.192469 -404.344503 -404.334293 -404.333348 -404.380470  36.532 -2048.885911 -2062.031597 -2074.478866 -1901.836079
98835    gdb_98836                 CCC(=O)C1COC1C       3.06107    1.026520    0.928620   3.1920   78.77 -0.2459 -0.0209  0.2251  1378.5681  0.180218 -424.234302 -424.224172 -424.223228 -424.270828  35.739 -1992.004730 -2004.312064 -2016.166964 -1852.043240
98836    gdb_98837                 CCC(=O)C1NCC1O       3.12328    1.054270    0.921920   2.9297   75.81 -0.2311 -0.0103  0.2208  1355.1659  0.169434 -440.274687 -440.264850 -440.263905 -440.310751  35.192 -1868.742510 -1880.344524 -1891.605800 -1734.868485
98837    gdb_98838                 CCC(=O)C1OCC1C       2.86088    1.096010    0.961570   3.4212   78.50 -0.2331 -0.0187  0.2143  1347.7289  0.180216 -424.229011 -424.218888 -424.217944 -424.265317  35.732 -1988.684580 -2000.996307 -2012.851207 -1848.585038
98838    gdb_98839                 CCC(=O)C1OCC1O       2.85697    1.163740    0.950610   1.3796   71.63 -0.2438 -0.0266  0.2173  1293.9677  0.156859 -460.159660 -460.150054 -460.149110 -460.195226  34.131 -1808.832971 -1819.691386 -1830.360294 -1681.384010
98839    gdb_98840                 CCC(=O)N1CCC1C       3.10183    1.045510    0.833900   3.5284   84.59 -0.2318  0.0338  0.2657  1464.3411  0.192920 -404.381397 -404.371034 -404.370089 -404.418004  36.548 -2072.037228 -2085.086905 -2097.534174 -1925.389002
98840    gdb_98841                 CN1CCC1C(=O)CO       2.75270    1.039580    0.928750   3.7183   76.76 -0.2321 -0.0273  0.2048  1358.9993  0.169291 -440.272040 -440.262441 -440.261497 -440.307107  34.669 -1867.081493 -1878.832855 -1890.094759 -1732.581842
98841    gdb_98842                 CNC(=O)C1CCC1C       3.10717    1.015400    0.943780   3.3240   83.92 -0.2401  0.0301  0.2702  1393.7891  0.193871 -404.378528 -404.368291 -404.367347 -404.414757  36.678 -2070.236905 -2083.365648 -2095.813544 -1923.351481
98842    gdb_98843                 CNC(=O)C1CCC1O       3.06821    1.100830    0.955370   4.2747   76.98 -0.2452  0.0193  0.2645  1316.4637  0.171290 -440.310506 -440.301017 -440.300072 -440.345843  34.516 -1891.219255 -1903.039642 -1914.300918 -1756.889031
98843    gdb_98844                 CNC(=O)C1CCN1C       3.03643    1.099450    0.989910   2.8537   81.24 -0.2017  0.0224  0.2241  1321.9040  0.182375 -420.412265 -420.402226 -420.401281 -420.448122  35.653 -1942.803005 -1955.166814 -1967.021087 -1802.061521
98844    gdb_98845                 CNC(=O)C1COC1C       3.16729    1.038450    0.950810   4.4387   76.65 -0.2425  0.0194  0.2619  1337.8803  0.170183 -440.301282 -440.291333 -440.290389 -440.337321  34.894 -1885.431112 -1896.962845 -1908.224749 -1751.541399
98845    gdb_98846                 CNC(=O)C1NCC1O       2.67838    1.256500    1.021880   3.5852   72.87 -0.2299  0.0259  0.2558  1231.7882  0.159982 -456.351057 -456.341693 -456.340749 -456.386539  33.600 -1768.061201 -1779.070846 -1789.739754 -1640.199339
98846    gdb_98847                 CNC(=O)C1OCC1C       2.59305    1.216860    1.029650   2.6341   75.91 -0.2340  0.0303  0.2643  1267.4161  0.170416 -440.304297 -440.294453 -440.293509 -440.340018  34.642 -1887.323051 -1898.920673 -1910.182577 -1753.233791
98847    gdb_98848                 CNC(=O)C1OCC1O       2.69653    1.283070    0.949520   5.8205   69.65 -0.2308  0.0306  0.2614  1246.3323  0.146403 -476.217739 -476.208003 -476.207059 -476.253755  33.645 -1696.673894 -1706.561554 -1716.637466 -1575.884687
98848    gdb_98849                 CNC(=O)N1CCC1C       3.18082    1.077080    0.856470   3.5067   81.75 -0.2305  0.0604  0.2909  1413.2206  0.182357 -420.438269 -420.428116 -420.427172 -420.473966  35.894 -1959.120749 -1971.413022 -1983.267922 -1818.278864
98849    gdb_98850                 COC(=O)C1CCC1C       3.11118    1.057780    0.970380   1.6179   79.39 -0.2637  0.0129  0.2765  1343.4246  0.181493 -424.256015 -424.246076 -424.245132 -424.292275  35.266 -2005.629833 -2018.057021 -2029.911921 -1865.501426
98850    gdb_98851                 COC(=O)C1CCC1O       3.08011    1.136670    0.973160   2.7160   72.41 -0.2537  0.0011  0.2548  1275.7622  0.158890 -460.186056 -460.176883 -460.175939 -460.220848  33.235 -1825.396698 -1836.526825 -1847.195733 -1697.462046
98851    gdb_98852                 COC(=O)C1CCN1C       2.85475    1.182550    0.893820   1.8514   77.04 -0.2181  0.0119  0.2301  1343.1562  0.169532 -440.290911 -440.281069 -440.280125 -440.326682  34.402 -1878.923216 -1890.522092 -1901.783996 -1744.865331
98852    gdb_98853                 COC(=O)C1COC1C       3.09744    1.118780    0.986480   2.7894   72.02 -0.2487  0.0027  0.2514  1271.8461  0.157690 -460.178421 -460.168745 -460.167801 -460.214578  33.517 -1820.605667 -1831.420157 -1842.089065 -1693.527564
98853    gdb_98854                 COC(=O)C1NCC1C       3.00543    1.133360    0.945580   1.6858   75.98 -0.2261  0.0169  0.2430  1318.3404  0.170153 -440.292454 -440.282697 -440.281753 -440.328216  34.478 -1879.891462 -1891.543677 -1902.805581 -1745.827929
98854    gdb_98855                 COC(=O)C1NCC1O       3.16554    1.136910    0.962890   2.5486   68.69 -0.2282 -0.0044  0.2238  1263.3489  0.147328 -476.219893 -476.210678 -476.209733 -476.255091  32.650 -1698.025549 -1708.240140 -1718.315425 -1576.723039
98855    gdb_98856                 COC(=O)C1OCC1C       2.93516    1.175980    1.016780   2.9904   71.80 -0.2497  0.0038  0.2535  1252.0121  0.157645 -460.173234 -460.163537 -460.162593 -460.209024  33.562 -1817.350778 -1828.152090 -1838.820998 -1690.042379
98856    gdb_98857                 COC(=O)C1OCC1O       3.21991    1.137870    0.985550   1.7288   65.42 -0.2551 -0.0193  0.2358  1235.2607  0.134856 -496.101083 -496.092060 -496.091116 -496.136256  31.576 -1635.742143 -1645.188663 -1654.671580 -1521.161510
98857    gdb_98858                 COC(=O)N1CCC1C       3.21001    1.108390    0.872830   2.3566   77.76 -0.2371  0.0518  0.2889  1372.7424  0.170116 -440.318390 -440.308474 -440.307530 -440.354059  34.452 -1896.166536 -1907.718976 -1918.980880 -1762.044644
98858    gdb_98859                 OCC(=O)C1CCC1O       3.05269    1.071520    0.932000   2.7421   72.26 -0.2605 -0.0382  0.2223  1303.8324  0.158300 -460.165395 -460.156307 -460.155363 -460.199939  33.704 -1812.431735 -1823.615200 -1834.284108 -1684.341460
98859    gdb_98860                 OCC(=O)C1NCC1O       3.39098    1.012400    0.923160   3.7503   69.51 -0.2421 -0.0422  0.1999  1307.9150  0.146559 -476.198671 -476.189574 -476.188630 -476.233316  33.186 -1684.708553 -1694.997190 -1705.073102 -1563.059031
98860    gdb_98861                 OCC(=O)C1OCC1O       3.16195    1.098200    0.931140   1.6756   65.22 -0.2587 -0.0545  0.2042  1259.5462  0.134223 -496.079491 -496.070551 -496.069607 -496.114203  32.119 -1622.192969 -1631.691572 -1641.174488 -1507.323054
98861    gdb_98862                CCC(=O)C1CCC=C1       3.62527    0.989790    0.903970   2.2299   84.55 -0.2266 -0.0123  0.2144  1401.1334  0.182124 -387.129767 -387.120295 -387.119351 -387.165470  34.267 -2063.083930 -2075.804792 -2087.659692 -1922.862024
98862    gdb_98863                CCC(=O)C1COC=N1       3.86898    1.017080    0.883800   1.5256   72.89 -0.2422 -0.0207  0.2215  1335.9144  0.147262 -439.121145 -439.112153 -439.111208 -439.156824  31.393 -1772.736143 -1783.091296 -1793.166581 -1651.991489
98863    gdb_98864                CCC(=O)C1OCC=C1       3.91780    0.995910    0.920790   2.9858   77.91 -0.2239 -0.0186  0.2054  1350.6375  0.157692 -423.045398 -423.036166 -423.035222 -423.080699  32.808 -1873.808390 -1884.902122 -1895.571030 -1746.449163
98864    gdb_98865                CCC(=O)N1CCC=C1       4.09695    0.997760    0.818500   3.0028   85.34 -0.2047  0.0031  0.2078  1429.0012  0.171307 -403.199902 -403.190570 -403.189626 -403.235018  33.457 -1958.490102 -1970.409635 -1981.671539 -1824.277222
98865    gdb_98866                CNC(=O)C1CCC=C1       4.15101    0.936460    0.859860   3.2651   82.79 -0.2322  0.0161  0.2484  1422.6449  0.171784 -403.196470 -403.187108 -403.186164 -403.231873  33.540 -1956.336491 -1968.237199 -1979.499103 -1822.303706
98866    gdb_98867                CNC(=O)C1COC=N1       3.56080    1.114960    0.926440   2.0871   70.36 -0.2406  0.0086  0.2492  1258.5727  0.137369 -455.191502 -455.182786 -455.181842 -455.226163  30.336 -1668.281622 -1677.920788 -1687.403704 -1553.275538
98867    gdb_98868                CNC(=O)C1OCC=C1       3.28163    1.143800    0.955550   3.1318   74.93 -0.2273  0.0068  0.2341  1267.1823  0.147861 -439.119828 -439.110899 -439.109955 -439.154409  31.759 -1771.909713 -1782.304400 -1792.380312 -1650.476054
98868    gdb_98869                CNC(=O)N1CCC=C1       4.17214    1.028580    0.842690   3.0903   81.96 -0.1989  0.0148  0.2137  1377.1497  0.160338 -419.254477 -419.245129 -419.244184 -419.289532  33.016 -1844.132234 -1855.152547 -1865.820828 -1716.258450
98869    gdb_98870                CNC(=O)N1CCN=C1       4.22703    1.031270    0.846970   2.0437   76.60 -0.2308 -0.0006  0.2301  1351.0484  0.149205 -435.316044 -435.306855 -435.305911 -435.351091  31.744 -1734.161910 -1744.392816 -1754.468728 -1612.660479
98870    gdb_98871                COC(=N)N1CCN=C1       4.13520    1.070480    0.864120   1.0923   77.23 -0.2244  0.0064  0.2308  1323.8548  0.149154 -435.287078 -435.278176 -435.277232 -435.321640  31.212 -1715.985484 -1726.396486 -1736.472398 -1594.179712
98871    gdb_98872                COC(=O)C1CCC=C1       4.06659    0.991260    0.874250   1.5393   78.08 -0.2412  0.0070  0.2482  1370.3024  0.159402 -423.074225 -423.065164 -423.064220 -423.109472  32.118 -1891.897592 -1903.098628 -1913.767536 -1764.504480
98872    gdb_98873                COC(=O)C1COC=N1       4.32578    1.028340    0.934310   1.4080   66.08 -0.2539 -0.0050  0.2489  1254.6875  0.124681 -475.061395 -475.052841 -475.051897 -475.096120  29.213 -1598.909247 -1607.761517 -1616.651437 -1490.680887
98873    gdb_98874                COC(=O)C1NCC=C1       4.00970    1.042510    0.887780   2.1745   74.27 -0.2150  0.0179  0.2329  1324.5141  0.147643 -439.108501 -439.099492 -439.098548 -439.143681  31.709 -1764.801919 -1775.146405 -1785.222317 -1643.744138
98874    gdb_98875                COC(=O)C1OCC=C1       4.03898    1.063580    0.962020   2.5449   70.95 -0.2379 -0.0039  0.2341  1257.8909  0.135063 -458.989375 -458.980553 -458.979608 -459.024210  30.643 -1702.320220 -1711.893498 -1721.375786 -1587.783513
98875    gdb_98876                COC(=O)N1CCC=C1       4.19933    1.065280    0.863390   1.8586   77.99 -0.2039  0.0165  0.2204  1331.4428  0.148137 -439.137126 -439.128028 -439.127084 -439.172182  31.509 -1782.764364 -1793.053002 -1803.128914 -1661.628772
98876    gdb_98877                COC(=O)N1CCN=C1       4.24300    1.071090    0.869110   0.9584   72.79 -0.2376 -0.0019  0.2357  1303.8647  0.137023 -455.197822 -455.188960 -455.188016 -455.232520  30.220 -1672.247479 -1681.795029 -1691.277945 -1557.264612
98877    gdb_98878                OCC(=N)N1CCN=C1       4.07772    1.003100    0.817370   1.3126   77.32 -0.2248 -0.0072  0.2176  1362.1136  0.148805 -435.266370 -435.257392 -435.256448 -435.300873  31.794 -1702.991028 -1713.354339 -1723.430251 -1581.148232
98878    gdb_98879                OCC(=O)C1CCC=C1       3.74825    0.990690    0.911200   2.9489   77.42 -0.2439 -0.0281  0.2157  1333.5894  0.159094 -423.053181 -423.044302 -423.043358 -423.087982  32.391 -1878.692293 -1890.007535 -1900.676443 -1751.019311
98879    gdb_98880                OCC(=O)C1COC=N1       3.88686    1.034760    0.880510   2.6705   65.69 -0.2580 -0.0351  0.2230  1269.8026  0.124039 -475.043227 -475.034776 -475.033832 -475.077767  29.689 -1587.508664 -1596.425567 -1605.315487 -1479.164215
98880    gdb_98881                OCC(=O)C1OCC=C1       4.06755    0.992900    0.920710   3.3198   70.82 -0.2409 -0.0343  0.2066  1289.2584  0.134630 -458.967967 -458.959316 -458.958371 -459.002464  30.940 -1688.886508 -1698.567089 -1708.049378 -1574.137702
98881    gdb_98882              C1CN(C=C1)C(=O)CO       4.13301    1.001070    0.818130   4.2921   78.07 -0.2068  0.0008  0.2076  1369.0922  0.147610 -439.111741 -439.102635 -439.101690 -439.146502  32.247 -1766.835048 -1777.118666 -1787.193950 -1645.514341
98882    gdb_98883              C1CN(C=N1)C(=O)CO       4.18253    1.004660    0.822510   2.2516   72.76 -0.2396 -0.0183  0.2213  1342.1888  0.136432 -455.172009 -455.163094 -455.162150 -455.206556  30.985 -1656.049589 -1665.563881 -1675.046797 -1540.971969
98883    gdb_98884                 CCC(=O)C1CCCC1       3.75757    0.894250    0.804920   2.4931   86.07 -0.2382 -0.0048  0.2334  1543.6088  0.206166 -388.337201 -388.327367 -388.326422 -388.373529  35.750 -2192.908012 -2207.178821 -2220.219086 -2039.707337
98884    gdb_98885                 CCC(=O)C1CCCO1       3.74794    0.957860    0.882820   2.9747   78.76 -0.2292 -0.0088  0.2205  1424.5656  0.182068 -424.255785 -424.246161 -424.245217 -424.291938  34.206 -2005.485506 -2018.110360 -2029.965260 -1865.289955
98885    gdb_98886                 CCC(=O)C1CCOC1       3.99889    0.884720    0.810030   1.9726   78.88 -0.2454 -0.0148  0.2306  1495.6523  0.182320 -424.255412 -424.245735 -424.244791 -424.292776  34.063 -2005.251445 -2017.843041 -2029.697941 -1865.815808
98886    gdb_98887                 CCC(=O)C1COCO1       3.97504    0.952180    0.881420   2.6879   71.51 -0.2421 -0.0202  0.2219  1380.5668  0.158202 -460.176397 -460.167020 -460.166076 -460.212605  32.475 -1819.335589 -1830.337704 -1841.006612 -1692.289489
98887    gdb_98888                 CCC(=O)C1OCCO1       3.29971    1.015180    0.958070   3.6575   72.01 -0.2408 -0.0225  0.2183  1334.9431  0.157791 -460.179064 -460.169514 -460.168569 -460.215902  32.751 -1821.009155 -1831.902711 -1842.570992 -1694.358386
98888    gdb_98889                 CCC(=O)N1CCCC1       3.78238    0.974330    0.805150   3.8109   83.94 -0.2288  0.0398  0.2686  1484.8521  0.195181 -404.404262 -404.394628 -404.393684 -404.439611  34.805 -2086.385221 -2099.892353 -2112.340249 -1938.947589
98889    gdb_98890                 CNC(=N)C1OCCO1       3.21154    1.171130    0.991570   2.9923   72.55 -0.2208  0.0347  0.2555  1251.7272  0.160440 -456.345242 -456.336052 -456.335108 -456.380233  32.587 -1764.412236 -1775.531068 -1786.199976 -1636.242268
98890    gdb_98891                 CNC(=O)C1CCCC1       4.05111    0.860920    0.828540   3.2855   84.09 -0.2407  0.0371  0.2779  1519.8566  0.195732 -404.404313 -404.394431 -404.393487 -404.441204  35.098 -2086.417224 -2099.768733 -2112.216629 -1939.947211
98891    gdb_98892                 CNC(=O)C1CCCO1       2.95513    1.158750    0.979780   3.0008   75.87 -0.2303  0.0363  0.2666  1289.3776  0.172232 -440.329827 -440.320587 -440.319643 -440.364901  33.095 -1903.343356 -1915.319993 -1926.581897 -1768.848097
98892    gdb_98893                 CNC(=O)C1CCOC1       4.24481    0.875480    0.836710   3.3731   76.85 -0.2437  0.0284  0.2721  1455.5439  0.172106 -440.322807 -440.313239 -440.312295 -440.359214  33.325 -1898.938243 -1910.709057 -1921.970961 -1765.279453
98893    gdb_98894                 CNC(=O)C1COCO1       3.37755    1.098850    0.915500   2.7199   68.72 -0.2422  0.0284  0.2705  1287.9742  0.148281 -476.250236 -476.241131 -476.240187 -476.285740  31.465 -1717.066054 -1727.349672 -1737.425584 -1595.955562
98894    gdb_98895                 CNC(=O)C1OCCO1       3.11432    1.154720    0.998290   4.4920   69.26 -0.2343  0.0242  0.2585  1246.0141  0.147902 -476.246647 -476.237486 -476.236542 -476.282355  31.682 -1714.813925 -1725.062402 -1735.138314 -1593.831444
98895    gdb_98896                 CNC(=O)N1CCCC1       3.79684    1.014140    0.831150   3.8861   81.20 -0.2230  0.0693  0.2923  1427.2510  0.184368 -420.460094 -420.450419 -420.449475 -420.495701  34.286 -1972.816132 -1985.408356 -1997.263256 -1831.917772
98896    gdb_98897                 COC(=O)C1CCCC1       4.01402    0.914140    0.835590   1.5949   79.50 -0.2648  0.0181  0.2829  1465.1199  0.183521 -424.281442 -424.271956 -424.271012 -424.317955  33.609 -2021.585504 -2034.296954 -2046.151854 -1881.615857
98897    gdb_98898                 COC(=O)C1CCCO1       3.94238    1.003550    0.926880   2.2992   72.14 -0.2469  0.0142  0.2612  1332.9433  0.159512 -460.199632 -460.190446 -460.189502 -460.235390  32.013 -1833.915760 -1845.037730 -1855.706638 -1706.587282
98898    gdb_98899                 COC(=O)C1CCOC1       3.62492    1.041240    0.930910   2.0652   71.91 -0.2525  0.0101  0.2626  1315.9500  0.159779 -460.199393 -460.190322 -460.189378 -460.234830  31.761 -1833.765786 -1844.959919 -1855.628827 -1706.235877
98899    gdb_98900                 COC(=O)C1COCO1       4.09119    1.014840    0.928780   2.3998   64.84 -0.2618  0.0045  0.2663  1281.1423  0.135572 -496.120432 -496.111439 -496.110495 -496.156516  30.312 -1647.883815 -1657.349160 -1666.832076 -1533.874842
98900    gdb_98901                 COC(=O)C1OCCO1       3.89095    1.059860    1.048720   0.5621   65.05 -0.2498  0.0002  0.2500  1219.7100  0.135579 -496.121201 -496.112197 -496.111252 -496.156913  30.376 -1648.366369 -1657.824812 -1667.307101 -1534.123963
98901    gdb_98902                 COC(=O)N1CCCC1       3.87844    1.038960    0.848480   2.6714   77.13 -0.2308  0.0603  0.2911  1386.0639  0.172157 -440.342243 -440.332884 -440.331940 -440.377517  32.830 -1911.134508 -1923.036471 -1934.298375 -1776.764751
98902    gdb_98903               C1CCC(C1)C(=O)CO       4.02513    0.861940    0.803020   3.1373   79.23 -0.2625 -0.0235  0.2390  1495.3099  0.183026 -424.261205 -424.251857 -424.250913 -424.297685  33.913 -2008.886605 -2021.684651 -2033.539551 -1868.896250
98903    gdb_98904                 OCC(=O)C1CCCO1       3.90759    0.950650    0.882980   3.3213   71.96 -0.2478 -0.0271  0.2206  1363.4311  0.159109 -460.178682 -460.169695 -460.168751 -460.213808  32.293 -1820.769447 -1832.016291 -1842.685199 -1693.044382
98904    gdb_98905                 OCC(=O)C1CCOC1       4.27624    0.853460    0.813770   2.0405   72.30 -0.2611 -0.0331  0.2279  1442.5097  0.159304 -460.178792 -460.169713 -460.168769 -460.214657  32.215 -1820.838473 -1832.027586 -1842.696494 -1693.577138
98905    gdb_98906                 OCC(=O)C1COCO1       3.53312    1.029520    0.885400   2.0971   64.58 -0.2635 -0.0360  0.2275  1289.9433  0.134901 -496.102090 -496.093281 -496.092337 -496.137389  30.807 -1636.374045 -1645.954852 -1655.437768 -1521.872477
98906    gdb_98907               C1COC(O1)C(=O)CO       3.36109    1.034210    0.977960   4.1917   65.08 -0.2578 -0.0387  0.2191  1257.7771  0.134711 -496.100587 -496.091637 -496.090693 -496.136183  30.998 -1635.430899 -1644.923227 -1654.406143 -1521.115701
98907    gdb_98908               C1CCN(C1)C(=O)CO       3.91213    0.976580    0.807780   5.0292   76.72 -0.2441  0.0249  0.2689  1417.5544  0.172319 -440.329379 -440.320403 -440.319459 -440.363815  32.792 -1903.062232 -1915.204531 -1926.466435 -1768.166622
98908    gdb_98909                 CCC(=O)CC#CC#C       7.00668    0.561920    0.525840   2.9909   91.82 -0.2411 -0.0195  0.2216  2043.8424  0.131502 -384.659861 -384.649464 -384.648520 -384.697063  35.919 -1768.898925 -1777.485131 -1786.968047 -1656.359579
98909    gdb_98910                 CCC(=O)CC#CC#N       6.98142    0.561810    0.525470   6.8279   84.49 -0.2692 -0.0411  0.2281  2005.1148  0.121320 -400.760112 -400.750099 -400.749155 -400.797301  33.639 -1683.203159 -1691.141148 -1700.031068 -1577.033028
98910    gdb_98911                 CNC(=O)CC#CC#C       3.61198    0.712490    0.599540   2.9169   88.98 -0.2437 -0.0268  0.2169  1764.8908  0.121743 -400.730545 -400.720453 -400.719509 -400.767110  34.806 -1664.649600 -1672.538016 -1681.427936 -1558.087904
98911    gdb_98912                 CNC(=O)CC#CC#N       3.62066    0.707230    0.596050   1.9160   82.14 -0.2662 -0.0546  0.2116  1738.7436  0.111449 -416.829629 -416.819876 -416.818932 -416.866231  32.655 -1578.221531 -1585.433491 -1593.730415 -1478.060426
98912    gdb_98913                 COC(=O)CC#CC#C       7.77712    0.576270    0.540100   2.3427   83.90 -0.2461 -0.0153  0.2308  1942.3705  0.109096 -420.602497 -420.592602 -420.591657 -420.638995  33.576 -1596.569266 -1603.692748 -1611.989045 -1496.703091
98913    gdb_98914                 COC(=O)CC#CC#N       7.76966    0.575540    0.539430   6.4546   76.62 -0.2889 -0.0433  0.2457  1904.9338  0.098853 -436.702438 -436.692910 -436.691966 -436.738801  31.372 -1510.678972 -1517.143570 -1524.847498 -1417.105457
98914    gdb_98915                 C#CC#CCC(=O)CO       7.14342    0.557550    0.525030   4.2300   84.73 -0.2420 -0.0217  0.2203  1979.1892  0.107906 -420.572517 -420.562426 -420.561482 -420.609010  34.613 -1577.756546 -1584.757037 -1593.053961 -1477.887234
98915    gdb_98916               C(C#CC#N)C(=O)CO       7.12918    0.557020    0.524480   7.7413   77.49 -0.2705 -0.0434  0.2271  1941.3367  0.097701 -436.672488 -436.662779 -436.661835 -436.708876  32.347 -1491.885077 -1498.236096 -1505.940024 -1398.327250
98916    gdb_98917                 CCC(=O)CC#CC=O       7.40474    0.528240    0.498160   4.7263   81.38 -0.2619 -0.0608  0.2012  2128.3461  0.131359 -421.826140 -421.815480 -421.814536 -421.865130  34.699 -1736.564642 -1744.985185 -1754.468101 -1624.891257
98917    gdb_98918                 CNC(=O)CC#CC=O       3.08822    0.759180    0.614010   1.0357   78.12 -0.2558 -0.0728  0.1830  1714.8988  0.121583 -437.896722 -437.886396 -437.885452 -437.934676  33.642 -1632.251310 -1639.992261 -1648.882181 -1526.305201
98918    gdb_98919                 COC(=O)CC#CC=O       8.09844    0.542230    0.511420   4.6480   73.94 -0.2668 -0.0622  0.2046  2022.9777  0.108821 -457.768876 -457.758683 -457.757739 -457.807017  32.479 -1564.297733 -1571.233590 -1579.530514 -1465.206532
98919    gdb_98920               C(C#CC=O)C(=O)CO       7.41532    0.525210    0.498030   5.4603   74.51 -0.2635 -0.0622  0.2013  2058.4410  0.107749 -457.738769 -457.728410 -457.727466 -457.777036  33.408 -1545.405320 -1552.237010 -1560.533934 -1446.393185
98920    gdb_98921               CCC(=N)NC(=O)C#C       4.18168    0.814850    0.687720   4.9181   79.91 -0.2558 -0.0540  0.2018  1596.9257  0.134087 -418.012996 -418.003157 -418.002213 -418.048602  34.674 -1692.943353 -1701.878454 -1711.361370 -1578.786289
98921    gdb_98922               CCC(=O)CC(=O)C#C       2.94225    0.949540    0.830370   1.3268   77.68 -0.2537 -0.0750  0.1787  1428.0393  0.131634 -421.826346 -421.816190 -421.815246 -421.863402  34.919 -1736.693908 -1745.430716 -1754.913632 -1623.806922
98922    gdb_98923               CCC(=O)NC(=N)C#C       4.11331    0.814920    0.685910   5.0673   80.21 -0.2452 -0.0427  0.2025  1605.3222  0.133441 -418.008124 -417.998003 -417.997059 -418.045060  35.109 -1689.886130 -1698.644273 -1708.127189 -1576.563652
98923    gdb_98924               CCC(=O)NC(=O)C#C       4.20914    0.813580    0.687560   5.8026   75.47 -0.2552 -0.0566  0.1987  1585.6664  0.121043 -437.906545 -437.896569 -437.895625 -437.943007  34.138 -1638.415331 -1646.375911 -1655.265831 -1531.532978
98924    gdb_98925               CCC(=O)OC(=N)C#C       3.24837    0.984240    0.841180   2.1820   74.06 -0.2754 -0.0495  0.2259  1395.1210  0.120647 -437.886703 -437.876861 -437.875917 -437.922980  33.835 -1625.964298 -1634.008963 -1642.898883 -1518.965856
98925    gdb_98926               CCC(=O)OC(=N)C#N       4.07820    0.839280    0.768500   2.6445   69.73 -0.2984 -0.0759  0.2225  1478.9446  0.109814 -453.985211 -453.975623 -453.974678 -454.021595  32.156 -1539.174783 -1546.489655 -1554.785952 -1438.620858
98926    gdb_98927               CNC(=N)NC(=O)C#C       4.09467    0.903950    0.743910   2.8564   78.31 -0.2223 -0.0535  0.1688  1465.6578  0.122647 -434.069077 -434.059106 -434.058162 -434.105201  34.605 -1579.530514 -1587.493604 -1596.383524 -1472.075873
98927    gdb_98928               CNC(=O)CC(=O)C#C       3.72152    0.879750    0.740170   2.3762   76.10 -0.2474 -0.0774  0.1700  1485.3874  0.121294 -437.896943 -437.886936 -437.885991 -437.933809  33.960 -1632.389990 -1640.331116 -1649.220409 -1525.761151
98928    gdb_98929               CNC(=O)NC(=N)C#C       4.05674    0.900970    0.740670   3.4155   78.11 -0.2445 -0.0452  0.1993  1468.6247  0.123480 -434.083200 -434.073515 -434.072571 -434.118719  33.855 -1588.392824 -1596.535381 -1605.425301 -1480.558540
98929    gdb_98930               CNC(=O)NC(=O)C#C       4.32440    0.832110    0.707450   6.4449   72.92 -0.2577 -0.0461  0.2116  1529.6893  0.110132 -453.963951 -453.953920 -453.952976 -454.000458  33.816 -1525.833942 -1532.870828 -1541.167752 -1425.357201
98930    gdb_98931               CNC(=O)OC(=N)C#C       4.18232    0.925750    0.761600   3.9421   73.47 -0.2580 -0.0520  0.2059  1424.5386  0.110056 -453.950006 -453.940333 -453.939389 -453.986414  32.964 -1517.083329 -1524.344863 -1532.641787 -1416.544464
98931    gdb_98932               CNC(=O)OC(=N)C#N       4.51012    0.839820    0.774880   4.0917   67.37 -0.2787 -0.0665  0.2122  1440.6761  0.099321 -470.045899 -470.036334 -470.035390 -470.082429  31.502 -1428.652878 -1435.093003 -1442.796931 -1334.567943
98932    gdb_98933               COC(=N)NC(=N)C#C       4.10534    0.909500    0.748050   2.8921   78.66 -0.2393 -0.0363  0.2030  1459.9622  0.122639 -434.034957 -434.025159 -434.024215 -434.072226  34.166 -1558.119907 -1566.191555 -1575.081475 -1451.383764
98933    gdb_98934               COC(=N)NC(=N)C#N       4.11432    0.908390    0.747610   1.2937   73.30 -0.2594 -0.0612  0.1981  1432.4693  0.112059 -450.136078 -450.126588 -450.125644 -450.174080  32.291 -1472.970073 -1480.345814 -1488.642738 -1373.071268
98934    gdb_98935               COC(=N)NC(=O)C#C       4.18311    0.913120    0.753060   3.0559   73.95 -0.2594 -0.0486  0.2108  1437.1496  0.110349 -453.934958 -453.925338 -453.924394 -453.970954  33.111 -1507.640573 -1514.935365 -1523.232289 -1406.843175
98935    gdb_98936               COC(=O)CC(=O)C#C       3.14928    0.953770    0.835690   3.8002   68.68 -0.2704 -0.0627  0.2077  1380.0690  0.108534 -457.768004 -457.758141 -457.757197 -457.804834  32.971 -1563.750545 -1570.893480 -1579.190404 -1463.836680
98936    gdb_98937               COC(=O)NC(=N)C#C       4.24633    0.858830    0.717580   4.0767   73.24 -0.2614 -0.0408  0.2205  1503.0969  0.110526 -453.946424 -453.936705 -453.935761 -453.982403  33.050 -1514.835591 -1522.068260 -1530.365184 -1414.027526
98937    gdb_98938               COC(=O)NC(=O)C#C       4.34861    0.857940    0.719820   5.0043   68.62 -0.2711 -0.0543  0.2167  1482.7932  0.098174 -473.844990 -473.835416 -473.834471 -473.880739  32.038 -1463.455782 -1469.890887 -1477.594187 -1369.240953
98938    gdb_98939       [NH3+]CC(=N)[N-]C(=O)C#N       4.16843    0.875650    0.737850   8.4787   73.81 -0.2539 -0.0636  0.1903  1447.4602  0.112966 -450.163361 -450.154076 -450.153132 -450.198464  32.609 -1490.090402 -1497.594782 -1505.891706 -1388.372448
98939    gdb_98940       [NH3+]CC(=O)[N-]C(=N)C#N       3.79324    0.838650    0.773610   6.8499   72.59 -0.2650 -0.0457  0.2193  1463.0510  0.112908 -450.139767 -450.130558 -450.129614 -450.175325  31.758 -1475.284954 -1482.837025 -1491.133949 -1373.852517
98940    gdb_98941               C#CC(=O)NC(=O)CN       4.21777    0.810870    0.685380   4.8149   71.83 -0.2485 -0.0604  0.1880  1553.2099  0.110424 -453.948725 -453.938826 -453.937881 -453.985078  33.597 -1516.279490 -1523.399207 -1531.695503 -1415.706112
98941    gdb_98942               NCC(=O)OC(=N)C#C       3.27579    0.977230    0.837410   2.2691   70.41 -0.2542 -0.0531  0.2011  1366.7261  0.110037 -453.928316 -453.918572 -453.917628 -453.964428  33.309 -1503.472658 -1510.689639 -1518.986563 -1402.748051
98942    gdb_98943               NCC(=O)OC(=N)C#N       3.35026    0.989750    0.834790   1.6838   65.69 -0.2664 -0.0786  0.1877  1338.9352  0.099334 -470.027568 -470.018109 -470.017165 -470.063581  31.531 -1417.150010 -1423.656651 -1431.360579 -1322.740654
98943    gdb_98944               C#CC(=N)NC(=N)CO       4.29583    0.814980    0.687960   5.6333   77.42 -0.2549 -0.0529  0.2021  1544.5289  0.123249 -434.039615 -434.030214 -434.029270 -434.074442  33.835 -1561.042844 -1569.363613 -1578.253533 -1452.774324
98944    gdb_98945             C(C(=N)NC(=N)C#N)O       4.33743    0.810520    0.685830   1.6310   72.06 -0.2699 -0.0785  0.1913  1520.5018  0.112570 -450.138625 -450.129495 -450.128551 -450.173343  32.082 -1474.568339 -1482.169983 -1490.466907 -1372.608794
98945    gdb_98946               C#CC(=O)NC(=N)CO       4.38945    0.814630    0.690070   4.9926   72.95 -0.2667 -0.0662  0.2005  1524.4200  0.110805 -453.936862 -453.927567 -453.926623 -453.971676  32.863 -1508.835350 -1516.334083 -1524.631007 -1407.296237
98946    gdb_98947               C#CC(=O)CC(=O)CO       3.48511    0.887880    0.780430   3.8045   70.97 -0.2707 -0.0840  0.1867  1419.6073  0.108293 -457.748234 -457.738539 -457.737595 -457.785320  33.236 -1551.344693 -1558.593049 -1566.889973 -1451.591469
98947    gdb_98948               C#CC(=N)NC(=O)CO       4.13010    0.815260    0.683780   6.4159   73.19 -0.2472 -0.0444  0.2029  1544.2759  0.109569 -453.919915 -453.909932 -453.908988 -453.956836  33.964 -1498.200955 -1505.267962 -1513.564886 -1397.984003
98948    gdb_98949               C#CC(=O)NC(=O)CO       4.22737    0.813970    0.685480   7.1690   68.54 -0.2576 -0.0585  0.1991  1524.4265  0.097182 -473.818204 -473.808385 -473.807441 -473.854506  32.982 -1446.647326 -1452.928691 -1460.632619 -1352.779510
98949    gdb_98950               OCC(=O)OC(=N)C#C       3.29045    0.990390    0.844930   3.0227   67.11 -0.2789 -0.0612  0.2176  1328.4515  0.097303 -473.806543 -473.797094 -473.796150 -473.842215  32.275 -1439.329943 -1445.843487 -1453.547415 -1345.066797
98950    gdb_98951               OCC(=O)OC(=N)C#N       4.19981    0.839680    0.766740   1.3751   62.70 -0.2913 -0.0880  0.2033  1414.0578  0.086362 -489.903641 -489.894383 -489.893439 -489.939491  30.696 -1351.655641 -1357.399858 -1364.510790 -1263.881565
98951    gdb_98952               CCC(=N)NC(=O)C=O       3.39761    0.885260    0.708390   2.4841   73.17 -0.2579 -0.0977  0.1602  1545.7148  0.134483 -455.194162 -455.184537 -455.183593 -455.229709  33.319 -1669.950796 -1679.019556 -1688.502472 -1555.500685
98952    gdb_98953               CCC(=O)NC(=N)C=O       4.13671    0.823390    0.692550   3.5082   73.79 -0.2647 -0.0820  0.1827  1581.8411  0.134227 -455.193517 -455.183624 -455.182679 -455.230428  33.553 -1669.546053 -1678.446640 -1687.928929 -1555.951864
98953    gdb_98954               CCC(=O)NC(=O)C=O       5.09914    0.736800    0.648920   6.4296   69.63 -0.2540 -0.0944  0.1596  1657.0550  0.120753 -475.076433 -475.066492 -475.065548 -475.113070  33.207 -1608.345728 -1616.327642 -1625.217562 -1501.317165
98954    gdb_98955               CCC(=O)OC(=N)C=O       5.00430    0.761930    0.711350   3.3450   68.48 -0.2735 -0.0912  0.1823  1579.1291  0.120535 -475.063398 -475.053585 -475.052641 -475.099943  32.878 -1600.166148 -1608.228383 -1617.118303 -1493.079854
98955    gdb_98956               CNC(=N)NC(=O)C=O       3.52972    0.959630    0.758060   1.2981   71.29 -0.2278 -0.0987  0.1292  1431.3077  0.123099 -471.249978 -471.240216 -471.239272 -471.286073  33.249 -1556.371667 -1564.465278 -1573.355198 -1448.642805
98956    gdb_98957               CNC(=O)CC(=O)C=O       3.30654    0.917370    0.749000   2.9978   69.53 -0.2522 -0.1116  0.1406  1461.9899  0.121348 -475.071878 -475.061968 -475.061024 -475.108633  32.987 -1605.487424 -1613.488791 -1622.378711 -1498.532908
98957    gdb_98958               CNC(=O)NC(=N)C=O       4.14038    0.853000    0.710450   0.8051   71.30 -0.2532 -0.0920  0.1613  1507.5429  0.123646 -471.259914 -471.250370 -471.249426 -471.295478  32.628 -1562.606597 -1570.837005 -1579.726925 -1454.544527
98958    gdb_98959               CNC(=O)NC(=O)C=O       3.56747    0.957980    0.758800   2.1581   66.21 -0.2622 -0.1003  0.1619  1414.2487  0.111491 -491.160923 -491.151520 -491.150576 -491.196413  31.600 -1512.759792 -1520.190126 -1528.487050 -1411.388850
98959    gdb_98960               CNC(=O)OC(=N)C=O       4.20625    0.879310    0.730650   2.1421   66.19 -0.2665 -0.0955  0.1710  1461.6722  0.110428 -491.129430 -491.119909 -491.118965 -491.165973  31.681 -1492.997651 -1500.353939 -1508.650863 -1392.287476
98960    gdb_98961               COC(=N)NC(=N)C=O       2.81926    1.134640    0.845800   1.9810   71.70 -0.2551 -0.0756  0.1795  1318.1719  0.123347 -471.217070 -471.207640 -471.206696 -471.252433  32.603 -1535.721601 -1544.023545 -1552.913465 -1427.533402
98961    gdb_98962               COC(=N)NC(=O)C=O       3.49488    0.937060    0.742380   1.7137   66.29 -0.2671 -0.0980  0.1690  1444.5855  0.111245 -491.125624 -491.116406 -491.115461 -491.160491  31.448 -1490.609351 -1498.155775 -1506.452071 -1388.847472
98962    gdb_98963             C(C(=N)NC(=N)C=O)O       5.22111    0.740370    0.651060   3.7654   71.23 -0.2636 -0.0980  0.1655  1607.4063  0.123229 -471.215391 -471.206105 -471.205161 -471.250242  32.692 -1534.668013 -1543.060319 -1551.950239 -1426.158530
98963    gdb_98964             C(C(=N)NC(=O)C=O)O       3.53323    0.884780    0.710720   2.8460   66.24 -0.2705 -0.1084  0.1621  1474.3636  0.111163 -491.117368 -491.108270 -491.107326 -491.152135  31.580 -1485.428637 -1493.050361 -1501.347285 -1383.604007
98964    gdb_98965             C(C(=O)NC(=N)C=O)O       5.10942    0.734350    0.644670   6.4723   67.11 -0.2539 -0.0889  0.1650  1612.9533  0.109501 -491.095795 -491.085901 -491.084957 -491.133584  32.781 -1471.891385 -1479.013613 -1487.310537 -1371.963087
98965    gdb_98966             C(C(=O)NC(=O)C=O)O       5.16071    0.735040    0.646010   7.6036   62.86 -0.2566 -0.0966  0.1600  1594.6779  0.096824 -510.987937 -510.978123 -510.977179 -511.024627  32.076 -1416.480458 -1422.764333 -1430.468261 -1322.600092
98966    gdb_98967               OCC(=O)OC(=N)C=O       5.15911    0.762340    0.708860   2.1205   61.39 -0.2850 -0.1019  0.1831  1512.0429  0.097147 -510.982781 -510.973339 -510.972395 -511.018786  31.374 -1413.245022 -1419.762330 -1427.466258 -1318.934812
98967    gdb_98968                CCC(=N)NC(=O)CC       4.97775    0.709890    0.630920   4.7918   82.24 -0.2427 -0.0081  0.2346  1827.1681  0.181137 -420.464264 -420.453478 -420.452534 -420.501809  37.582 -1975.432845 -1987.327906 -1999.182806 -1835.750597
98968    gdb_98969                CCC(=N)NC(=O)CO       5.15089    0.709420    0.630830   4.0965   75.24 -0.2599 -0.0229  0.2369  1754.5664  0.157973 -456.386412 -456.376205 -456.375261 -456.422637  35.789 -1790.246781 -1800.727437 -1811.396345 -1662.851159
98969    gdb_98970                CCC(=N)NC(=O)NC       5.10322    0.726390    0.643730   5.7357   79.95 -0.2415  0.0170  0.2585  1770.4673  0.169896 -436.521178 -436.510171 -436.509227 -436.558764  37.534 -1862.542721 -1873.409922 -1884.671826 -1729.263574
98970    gdb_98971                CCC(=N)NC(=O)OC       5.14999    0.742640    0.656970   4.0878   75.49 -0.2544  0.0054  0.2598  1720.0894  0.158186 -456.402212 -456.391847 -456.390902 -456.438633  35.569 -1800.161424 -1810.542933 -1821.211213 -1672.888793
98971    gdb_98972                CCC(=N)OC(=O)CC       3.23713    0.875740    0.726930   3.3951   77.65 -0.2596 -0.0171  0.2425  1619.1142  0.168192 -440.340526 -440.329905 -440.328961 -440.377939  36.572 -1910.057075 -1921.167122 -1932.429026 -1777.029559
98972    gdb_98973                CCC(=N)OC(=O)CN       3.24011    0.873030    0.724350   2.1203   73.92 -0.2514 -0.0208  0.2306  1587.3072  0.157541 -456.382314 -456.371761 -456.370817 -456.419653  36.080 -1787.675250 -1797.938787 -1808.607695 -1660.978672
98973    gdb_98974                CCC(=N)OC(=O)CO       3.32492    0.874300    0.726980   2.4774   70.72 -0.2745 -0.0310  0.2435  1552.4428  0.144836 -476.260800 -476.250588 -476.249643 -476.297523  35.043 -1723.695059 -1733.284024 -1743.359309 -1603.349501
98974    gdb_98975                CCC(=N)OC(=O)NC       3.26954    0.902670    0.744400   4.5746   75.25 -0.2572  0.0110  0.2682  1564.9546  0.157565 -456.401433 -456.390799 -456.389854 -456.439031  35.939 -1799.672594 -1809.885303 -1820.553584 -1673.138542
98975    gdb_98976                CCC(=O)CC(=O)CC       2.87154    0.851300    0.804740   1.4156   80.51 -0.2471 -0.0389  0.2082  1588.4699  0.178572 -424.279559 -424.268552 -424.267607 -424.317462  37.879 -2020.403905 -2032.160914 -2044.015186 -1881.306495
98976    gdb_98977                CCC(=O)CC(=O)CO       2.97397    0.846200    0.794340   2.2454   73.82 -0.2495 -0.0404  0.2091  1538.9073  0.154929 -460.193384 -460.182640 -460.181696 -460.230887  36.625 -1829.995084 -1840.139395 -1850.808303 -1703.761609
98977    gdb_98978                CCC(=O)CC(=O)NC       2.80317    0.918310    0.799650   2.3375   77.86 -0.2411 -0.0312  0.2098  1530.5088  0.168755 -440.346251 -440.335476 -440.334532 -440.384456  36.648 -1913.649564 -1924.662974 -1935.924878 -1781.119036
98978    gdb_98979                CCC(=O)CC(=O)OC       2.81967    0.969650    0.795100   2.3023   73.82 -0.2470 -0.0217  0.2253  1481.8515  0.156227 -460.217944 -460.207456 -460.206512 -460.255499  35.600 -1845.406705 -1855.711658 -1866.380566 -1719.205860
98979    gdb_98980                CCC(=O)NC(=N)CO       4.04007    0.792260    0.672260   2.1178   76.06 -0.2550 -0.0099  0.2451  1659.4630  0.158208 -456.387306 -456.377003 -456.376059 -456.424264  36.024 -1790.807775 -1801.228189 -1811.897097 -1663.872116
98980    gdb_98981                CCC(=O)NC(=N)OC       4.92504    0.738900    0.650310   4.8444   76.19 -0.2419  0.0057  0.2477  1739.2895  0.157191 -456.383663 -456.373111 -456.372167 -456.421108  36.081 -1788.521759 -1798.785924 -1809.454832 -1661.891698
98981    gdb_98982                CCC(=O)NC(=O)CC       5.05325    0.705790    0.628870   5.5540   78.49 -0.2406 -0.0164  0.2242  1820.7813  0.168098 -440.357909 -440.347020 -440.346076 -440.395877  37.051 -1920.965064 -1931.906938 -1943.168842 -1788.285816
98982    gdb_98983                CCC(=O)NC(=O)CN       5.08817    0.702200    0.626150   4.6409   74.76 -0.2385 -0.0205  0.2180  1787.3735  0.157373 -456.400394 -456.389501 -456.388557 -456.438744  36.555 -1799.020612 -1809.070796 -1819.739704 -1672.958447
98983    gdb_98984                CCC(=O)NC(=O)CO       5.12122    0.703320    0.625580   6.9151   71.59 -0.2429 -0.0179  0.2250  1757.5407  0.144188 -476.269725 -476.258958 -476.258014 -476.307881  35.914 -1729.295577 -1738.536275 -1748.612187 -1609.849239
98984    gdb_98985                CCC(=O)NC(=O)NC       5.16672    0.722450    0.647380   6.0932   75.85 -0.2430  0.0020  0.2451  1757.0457  0.157173 -456.415013 -456.404074 -456.403130 -456.452965  36.713 -1808.194166 -1818.215485 -1828.884393 -1681.882252
98985    gdb_98986                CCC(=O)NC(=O)OC       5.22577    0.740210    0.656280   4.7064   71.69 -0.2544 -0.0073  0.2471  1710.4143  0.145250 -476.297005 -476.286529 -476.285585 -476.334235  34.956 -1746.414023 -1755.837325 -1765.913237 -1626.386611
98986    gdb_98987                CNC(=N)NC(=O)CO       4.01098    0.829150    0.693050   1.1633   73.25 -0.2266 -0.0164  0.2103  1586.4316  0.146516 -472.442448 -472.432055 -472.431111 -472.479339  35.798 -1676.805704 -1686.280463 -1696.356375 -1556.205377
98987    gdb_98988                CNC(=N)NC(=O)OC       4.09546    0.866270    0.721490   3.0912   73.42 -0.2161  0.0187  0.2348  1555.4149  0.146669 -472.457575 -472.446987 -472.446043 -472.495064  35.562 -1686.298033 -1695.650427 -1705.726339 -1566.072956
98988    gdb_98989                CNC(=O)CC(=N)OC       3.64452    0.831700    0.706500   4.9266   75.64 -0.2352  0.0112  0.2464  1610.3597  0.157975 -456.384055 -456.373679 -456.372735 -456.421419  35.491 -1788.767743 -1799.142349 -1809.811257 -1662.086853
98989    gdb_98990                CNC(=O)CC(=O)CO       3.42708    0.828140    0.713560   1.6091   71.53 -0.2537 -0.0447  0.2090  1575.4839  0.145209 -476.271121 -476.260841 -476.259897 -476.308050  35.136 -1730.171580 -1739.717874 -1749.793786 -1609.955288
98990    gdb_98991                CNC(=O)CC(=O)NC       3.35522    0.857550    0.740070   3.2154   75.70 -0.2393  0.0147  0.2540  1575.2035  0.158387 -456.417102 -456.406456 -456.405512 -456.454524  35.913 -1809.505033 -1819.710212 -1830.379120 -1682.860539
98991    gdb_98992                CNC(=O)CC(=O)OC       3.58392    0.856800    0.729600   3.2061   71.38 -0.2455 -0.0037  0.2418  1558.7728  0.145831 -476.291757 -476.281389 -476.280445 -476.328880  34.657 -1743.120856 -1752.611929 -1762.687841 -1623.026301
98992    gdb_98993                CNC(=O)NC(=N)CO       4.16628    0.810880    0.686590   3.3352   73.85 -0.2445  0.0139  0.2584  1603.7597  0.147058 -472.444645 -472.434152 -472.433207 -472.481770  35.915 -1678.184342 -1687.596349 -1697.671634 -1557.730852
98993    gdb_98994                CNC(=O)NC(=N)OC       5.06945    0.755280    0.672980   4.8078   73.30 -0.2412  0.0282  0.2693  1674.3356  0.146249 -472.439819 -472.429242 -472.428298 -472.477015  35.738 -1675.155983 -1684.515280 -1694.591192 -1554.747046
98994    gdb_98995                CNC(=O)NC(=O)CN       3.99043    0.822240    0.690040   1.2452   71.73 -0.2507 -0.0107  0.2400  1605.5631  0.147576 -472.475584 -472.465105 -472.464160 -472.513526  35.200 -1697.598843 -1707.019635 -1717.094920 -1577.658027
98995    gdb_98996                CNC(=O)NC(=O)CO       4.02240    0.829960    0.694000   0.5420   68.51 -0.2608 -0.0215  0.2393  1565.9979  0.134979 -492.355041 -492.345014 -492.344069 -492.391502  34.065 -1634.227964 -1643.043838 -1652.526126 -1520.095372
98996    gdb_98997                CNC(=O)NC(=O)NC       4.07800    0.846790    0.707450   3.3869   73.36 -0.2413  0.0270  0.2683  1583.2866  0.146936 -472.491327 -472.480531 -472.479587 -472.529742  35.652 -1707.477717 -1716.699589 -1726.775501 -1587.833713
98997    gdb_98998                CNC(=O)NC(=O)OC       5.35868    0.758550    0.673560   5.2586   69.03 -0.2548  0.0183  0.2731  1650.5623  0.134282 -492.354008 -492.343453 -492.342509 -492.391347  34.655 -1633.579747 -1642.064296 -1651.547212 -1519.998108
98998    gdb_98999                COC(=N)CC(=O)CO       4.45250    0.732960    0.669690   2.6966   70.84 -0.2660 -0.0406  0.2254  1666.2226  0.145087 -476.239971 -476.229929 -476.228985 -476.276614  34.766 -1710.624675 -1720.320316 -1730.396228 -1590.228915
98999    gdb_99000                COC(=N)CC(=O)OC       4.99568    0.745300    0.671830   2.6781   70.79 -0.2601  0.0013  0.2614  1669.7910  0.145639 -476.260990 -476.250812 -476.249867 -476.297869  34.387 -1723.814286 -1733.424587 -1743.499871 -1603.566619
99000    gdb_99001                COC(=N)NC(=N)CN       4.11386    0.810880    0.696270   4.3812   77.45 -0.2293  0.0155  0.2448  1624.4188  0.159460 -452.523456 -452.513088 -452.512144 -452.560310  36.241 -1715.368015 -1725.747014 -1736.415922 -1588.006906
99001    gdb_99002                COC(=N)NC(=N)CO       2.91684    1.010550    0.762060   1.9241   74.12 -0.2367  0.0085  0.2452  1453.3283  0.147481 -472.409045 -472.399132 -472.398188 -472.444792  35.064 -1655.845021 -1665.620984 -1675.696896 -1534.526824
99002    gdb_99003                COC(=N)NC(=N)OC       5.05521    0.778300    0.680270   3.8321   72.92 -0.2378  0.0278  0.2656  1640.6036  0.146904 -472.421908 -472.411864 -472.410920 -472.457560  34.884 -1663.916670 -1673.610429 -1683.686341 -1542.538859
99003    gdb_99004                COC(=N)NC(=O)CO       4.19148    0.831420    0.699900   2.6795   69.51 -0.2624 -0.0145  0.2479  1559.3998  0.134296 -492.308848 -492.298876 -492.297932 -492.345645  34.160 -1605.241441 -1614.091827 -1623.574743 -1491.319692
99004    gdb_99005                COC(=N)NC(=O)OC       4.27133    0.869360    0.728970   2.2869   69.64 -0.2523  0.0167  0.2691  1529.0022  0.134467 -492.324412 -492.314238 -492.313294 -492.361384  33.964 -1615.007991 -1623.731621 -1633.214537 -1501.196056
99005    gdb_99006                COC(=O)CC(=O)CO       3.82937    0.807450    0.732610   3.7895   66.85 -0.2674 -0.0362  0.2312  1545.0591  0.132688 -496.143201 -496.133101 -496.132157 -496.180328  34.003 -1662.171567 -1670.942260 -1680.425176 -1548.817086
99006    gdb_99007                COC(=O)CC(=O)OC       4.08309    0.817100    0.771290   2.5101   66.15 -0.2734  0.0073  0.2807  1523.3217  0.132854 -496.162896 -496.152549 -496.151605 -496.200722  33.747 -1674.530357 -1683.146055 -1692.628971 -1561.614505
99007    gdb_99008                COC(=O)NC(=N)CO       4.23076    0.833930    0.702720   2.2238   69.44 -0.2532  0.0057  0.2590  1549.9698  0.134711 -492.323631 -492.313451 -492.312507 -492.360019  34.295 -1614.517906 -1623.237771 -1632.720687 -1500.339506
99008    gdb_99009                COC(=O)NC(=O)CN       5.26126    0.736380    0.653390   3.9659   67.98 -0.2462 -0.0112  0.2351  1677.4095  0.134545 -492.339392 -492.328925 -492.327981 -492.376921  34.453 -1624.408075 -1632.947845 -1642.430761 -1510.945663
99009    gdb_99010                COC(=O)NC(=O)CO       5.43340    0.740530    0.657080   4.8831   64.71 -0.2740 -0.0223  0.2517  1636.4375  0.122141 -512.219235 -512.209348 -512.208404 -512.255395  33.119 -1561.279415 -1569.294587 -1578.184507 -1453.695507
99010    gdb_99011              C(C(=O)NC(=O)CN)N       5.12389    0.698430    0.623290   3.5087   71.04 -0.2374 -0.0245  0.2129  1754.3313  0.146671 -472.442728 -472.431868 -472.430924 -472.481104  36.056 -1676.981407 -1686.163119 -1696.239031 -1557.312931
99011    gdb_99012              C(C(=O)NC(=O)CO)N       5.28875    0.702000    0.626550   4.0034   67.80 -0.2519 -0.0354  0.2165  1713.2529  0.134255 -492.322625 -492.312354 -492.311410 -492.359607  34.726 -1613.886632 -1622.549394 -1632.032310 -1500.080972
99012    gdb_99013              C(C(=N)NC(=N)CO)O       4.17495    0.770760    0.658110   5.7598   73.62 -0.2471 -0.0112  0.2359  1631.8224  0.147057 -472.401713 -472.391857 -472.390912 -472.437268  35.403 -1651.244125 -1661.055856 -1671.131141 -1529.805446
99013    gdb_99014              C(C(=N)NC(=O)CO)O       5.37709    0.709840    0.632010   3.1290   68.28 -0.2705 -0.0367  0.2338  1678.2499  0.134557 -492.310103 -492.300376 -492.299432 -492.345670  34.105 -1606.028964 -1615.033091 -1624.516007 -1491.335379
99014    gdb_99015                OCC(=N)OC(=O)CO       5.25730    0.737910    0.652320   1.5305   63.93 -0.2741 -0.0432  0.2308  1621.8221  0.121188 -512.183583 -512.173723 -512.172779 -512.219652  33.609 -1538.907464 -1546.939579 -1555.829499 -1431.266453
99015    gdb_99016              C(C(=O)CO)C(=O)CO       3.25351    0.824500    0.773740   3.0271   66.96 -0.2803 -0.0633  0.2171  1496.1718  0.132030 -496.123358 -496.113310 -496.112366 -496.160446  34.495 -1649.719906 -1658.523230 -1668.006146 -1536.340952
99016    gdb_99017              C(C(=O)NC(=O)CO)O       5.18916    0.700830    0.622260   8.2783   64.74 -0.2452 -0.0195  0.2257  1694.3341  0.120228 -512.181461 -512.170782 -512.169838 -512.220540  34.784 -1537.575890 -1545.094075 -1553.983995 -1431.823681
99017    gdb_99018               CC(C)(C)CC(=O)CO       3.06301    0.879500    0.824800   2.9175   82.60 -0.2620 -0.0274  0.2346  1534.7373  0.202005 -425.455232 -425.444252 -425.443308 -425.491657  40.594 -2130.297674 -2143.848730 -2156.889623 -1976.901844
99018    gdb_99019               CC(C)(C)NC(=O)CO       3.27550    0.876290    0.820910   4.3171   79.60 -0.2533  0.0217  0.2750  1523.5631  0.191232 -441.528590 -441.517659 -441.516715 -441.564548  40.225 -2027.726308 -2040.418932 -2052.866828 -1880.414805
99019    gdb_99020               CC(C)(C)OC(=O)CN       3.22952    0.906760    0.849510   1.9822   79.21 -0.2420  0.0180  0.2600  1503.8521  0.190904 -441.529200 -441.517918 -441.516973 -441.566103  40.435 -2028.109088 -2040.581457 -2053.028725 -1881.390581
99020    gdb_99021               CC(C)(C)OC(=O)CO       3.27468    0.913740    0.855260   3.2718   75.88 -0.2656  0.0074  0.2730  1466.4831  0.178423 -461.409104 -461.398293 -461.397349 -461.444867  39.254 -1965.018706 -1976.898079 -1988.752979 -1824.322403
99021    gdb_99022               CC(C)(CC(=O)CO)O       2.97940    0.936930    0.867810   4.1649   75.67 -0.2606 -0.0251  0.2355  1442.2147  0.178179 -461.384967 -461.374110 -461.373165 -461.421368  39.636 -1949.872521 -1961.723028 -1973.577301 -1809.576569
99022    gdb_99023               CCC(=O)CC(C)(C)C       3.22877    0.823560    0.778880   2.3473   89.53 -0.2396 -0.0095  0.2301  1670.3968  0.224628 -389.532253 -389.520511 -389.519566 -389.570897  42.728 -2314.962277 -2329.812905 -2344.039162 -2149.843951
99023    gdb_99024               CCC(=O)CC(C)(C)O       3.39150    0.842750    0.801610   3.3863   82.53 -0.2501 -0.0228  0.2272  1594.2652  0.201750 -425.466608 -425.455484 -425.454540 -425.503160  40.835 -2137.436216 -2150.896912 -2163.937804 -1984.120080
99024    gdb_99025               CCC(=O)NC(C)(C)C       3.14338    0.878890    0.828230   3.2905   86.96 -0.2374  0.0358  0.2732  1585.2681  0.214385 -405.604225 -405.592732 -405.591787 -405.641149  42.115 -2211.521184 -2225.638881 -2239.272142 -2051.700916
99025    gdb_99026               CCC(=O)OC(C)(C)C       3.21509    0.911000    0.852980   1.7421   82.97 -0.2585  0.0215  0.2800  1534.7084  0.201518 -425.486941 -425.475620 -425.474676 -425.523652  40.952 -2150.195357 -2163.532433 -2176.573325 -1996.978994
99026    gdb_99027               CC(C)(C)CC(=O)NC       2.99433    0.915100    0.851310   3.2986   87.17 -0.2395  0.0331  0.2726  1538.0239  0.214720 -405.598568 -405.587024 -405.586080 -405.635993  41.765 -2207.971365 -2222.057060 -2235.690948 -2048.465480
99027    gdb_99028               CC(C)(CC(=O)NC)O       3.37219    0.885870    0.841340   4.7660   80.42 -0.2459  0.0210  0.2669  1512.8784  0.191668 -441.534882 -441.523928 -441.522984 -441.571201  39.899 -2031.674594 -2044.352786 -2056.800682 -1884.589622
99028    gdb_99029               CC(C)(C)NC(=O)NC       3.27551    0.898520    0.841110   3.4304   84.24 -0.2362  0.0639  0.3001  1537.3355  0.203301 -421.659457 -421.647956 -421.647012 -421.695954  41.722 -2097.575589 -2110.799086 -2123.839979 -1943.864750
99029    gdb_99030               CC(C)(C)OC(=O)NC       3.26181    0.938180    0.875570   2.2336   80.62 -0.2465  0.0668  0.3133  1481.3343  0.190827 -441.546220 -441.534912 -441.533968 -441.582868  40.357 -2038.789291 -2051.245345 -2063.693241 -1891.910770
99030    gdb_99031               CC(C)(C)CC(=O)OC       3.29758    0.869350    0.820050   1.5467   82.85 -0.2660  0.0154  0.2814  1562.3859  0.202087 -425.476612 -425.465367 -425.464423 -425.513834  40.523 -2143.713816 -2157.098583 -2170.139475 -1990.818111
99031    gdb_99032               CC(C)(CC(=O)OC)O       3.44676    0.895040    0.850650   2.9648   75.94 -0.2545  0.0026  0.2571  1481.0972  0.179151 -461.410729 -461.400028 -461.399084 -461.446797  38.684 -1966.038408 -1977.986807 -1989.841707 -1825.533495
99032    gdb_99033               CC(C)(C)NC(=O)OC       3.28730    0.918360    0.858360   2.1943   79.96 -0.2478  0.0629  0.3107  1495.5284  0.191143 -441.541852 -441.530649 -441.529704 -441.578309  40.225 -2036.048332 -2048.570274 -2061.017542 -1889.049956
99033    gdb_99034                CCC(=O)NC(=NC)C       4.64796    0.739300    0.648020   1.1795   86.41 -0.2384 -0.0063  0.2321  1780.9535  0.179733 -420.457667 -420.446330 -420.445385 -420.496429  38.405 -1971.293168 -1982.842471 -1994.696744 -1832.374598
99034    gdb_99035                CCC(=O)NC(=NC)N       5.06856    0.745360    0.659260   0.8039   82.19 -0.2193  0.0003  0.2196  1737.3859  0.169755 -436.523193 -436.512556 -436.511612 -436.559861  37.530 -1863.807152 -1874.906531 -1886.168435 -1729.951952
99035    gdb_99036                CC(=NC)NC(=O)CO       4.71022    0.739070    0.646470   2.8489   79.95 -0.2507 -0.0165  0.2343  1712.9170  0.156844 -456.380802 -456.370200 -456.369256 -456.417658  36.479 -1786.726456 -1796.959245 -1807.628153 -1659.726792
99036    gdb_99037                CN=C(N)NC(=O)CO       5.25322    0.744990    0.658610   1.9202   75.08 -0.2310 -0.0132  0.2178  1666.3935  0.146523 -472.445339 -472.435202 -472.434258 -472.480991  35.879 -1678.619833 -1688.255234 -1698.331146 -1557.242022
99037    gdb_99038                CC(=NC)NC(=O)NC       4.77158    0.757260    0.662670   2.0525   84.07 -0.2295  0.0117  0.2412  1723.2488  0.168720 -436.514298 -436.502870 -436.501926 -436.552838  38.172 -1858.225459 -1868.828479 -1880.090383 -1725.544956
99038    gdb_99039                CC(=NC)NC(=O)OC       4.81680    0.774390    0.675530   0.4787   79.52 -0.2395  0.0028  0.2423  1674.8156  0.156692 -456.394980 -456.383967 -456.383023 -456.434668  36.398 -1795.623279 -1805.598162 -1816.267070 -1670.400720
99039    gdb_99040                CN=C(N)NC(=O)OC       5.29012    0.779520    0.686290   1.3818   75.21 -0.2201  0.0187  0.2388  1633.7571  0.146758 -472.459360 -472.449137 -472.448193 -472.495010  35.584 -1687.418137 -1696.999572 -1707.075484 -1566.039071
99040    gdb_99041                CC(CC(=O)CO)C#C       4.10465    0.726960    0.674180   2.2296   78.50 -0.2624 -0.0317  0.2307  1670.6041  0.155170 -423.011996 -423.001509 -423.000565 -423.048511  37.282 -1852.848334 -1863.154542 -1873.823450 -1726.250904
99041    gdb_99042                CC(CC(=O)CO)C#N       4.12145    0.727360    0.673380   1.9485   73.34 -0.2832 -0.0453  0.2379  1640.7082  0.144873 -439.119840 -439.109684 -439.108740 -439.156135  35.263 -1771.917244 -1781.541977 -1791.617889 -1651.559135
99042    gdb_99043                CC(NC(=N)CO)C#N       3.62532    0.769740    0.702320   3.0205   75.05 -0.2461  0.0164  0.2625  1601.2141  0.146575 -435.279612 -435.269331 -435.268386 -435.315825  36.003 -1711.300502 -1720.846169 -1730.921453 -1590.530747
99043    gdb_99044        CC([N-]C(=O)C[NH3+])C#N       3.02604    0.911620    0.787100   6.1108   75.76 -0.2632  0.0076  0.2708  1492.6330  0.147181 -435.287464 -435.277515 -435.276571 -435.323611  35.019 -1716.227702 -1725.981702 -1736.057614 -1595.416532
99044    gdb_99045                CC(NC(=O)CO)C#C       3.65406    0.784050    0.707580   3.9062   76.09 -0.2584  0.0130  0.2714  1599.1202  0.144601 -439.080302 -439.069901 -439.068957 -439.117068  36.632 -1747.106793 -1756.577786 -1766.653698 -1627.044241
99045    gdb_99046                CC(NC(=O)CO)C#N       3.46263    0.783680    0.727320   3.3358   71.12 -0.2729 -0.0050  0.2679  1565.2650  0.134165 -455.185714 -455.175634 -455.174690 -455.222368  34.686 -1664.649600 -1673.432844 -1682.915760 -1550.894141
99046    gdb_99047                CC(OC(=O)CN)C#C       3.63464    0.812840    0.733470   1.4239   75.76 -0.2479  0.0091  0.2570  1572.9621  0.144556 -439.077969 -439.067423 -439.066479 -439.115032  36.566 -1745.642814 -1755.022819 -1765.098731 -1625.766632
99047    gdb_99048                CC(OC(=O)CN)C#N       3.15032    0.877160    0.784260   3.5953   70.22 -0.2576 -0.0069  0.2508  1492.1461  0.134049 -455.183065 -455.172813 -455.171869 -455.220702  34.607 -1662.987329 -1671.662641 -1681.145557 -1549.848711
99048    gdb_99049                CC(OC(=O)CO)C#C       3.72311    0.816050    0.736290   2.7276   72.28 -0.2718 -0.0013  0.2705  1536.5924  0.131932 -458.957075 -458.946903 -458.945959 -458.993310  35.481 -1682.051680 -1690.777820 -1700.260736 -1568.393485
99049    gdb_99050                CC(OC(=O)CO)C#N       3.18808    0.893650    0.790770   3.8380   66.75 -0.2830 -0.0170  0.2660  1448.6833  0.121359 -475.061144 -475.051223 -475.050279 -475.097654  33.596 -1598.751742 -1606.746207 -1615.636127 -1491.643486
99050    gdb_99051                CCC(=O)CC(C)C#C       3.96607    0.728380    0.670250   2.2570   85.68 -0.2450 -0.0145  0.2305  1746.2907  0.178269 -387.089235 -387.078201 -387.077257 -387.126369  39.135 -2037.649735 -2049.390428 -2061.245328 -1898.325794
99051    gdb_99052                CCC(=O)CC(C)C#N       3.98553    0.728770    0.671070   3.9581   80.47 -0.2633 -0.0281  0.2352  1714.4096  0.168069 -403.198116 -403.187455 -403.186511 -403.235003  37.023 -1957.369371 -1968.454945 -1979.716849 -1824.267809
99052    gdb_99053                CCC(=O)CC(O)C#C       4.07028    0.763120    0.725870   3.3958   79.00 -0.2436 -0.0152  0.2284  1615.9731  0.154803 -423.009669 -422.998880 -422.997935 -423.046782  37.800 -1851.388121 -1861.504821 -1872.173102 -1725.165941
99053    gdb_99054                CCC(=O)CC(O)C#N       4.27637    0.717560    0.692210   4.2347   73.89 -0.2641 -0.0293  0.2348  1660.0844  0.144350 -439.115522 -439.105137 -439.104193 -439.152247  35.773 -1769.207660 -1778.688693 -1788.764605 -1649.119380
99054    gdb_99055                CCC(=O)NC(C)C#C       3.51647    0.785630    0.714030   3.0421   83.60 -0.2449  0.0257  0.2706  1661.8466  0.167756 -403.157017 -403.146067 -403.145123 -403.194695  38.484 -1931.579379 -1942.483602 -1953.745506 -1798.974177
99055    gdb_99056                CCC(=O)NC(C)C#N       3.39774    0.784860    0.728860   3.8762   78.43 -0.2646  0.0079  0.2725  1630.3618  0.157394 -419.263789 -419.253209 -419.252265 -419.301234  36.428 -1849.975598 -1860.222820 -1870.891728 -1723.601561
99056    gdb_99057                CCC(=O)OC(C)C#C       3.63333    0.815980    0.736190   1.4189   79.41 -0.2655  0.0125  0.2781  1604.0826  0.155151 -423.036160 -423.025536 -423.024591 -423.073284  37.096 -1868.011462 -1878.231701 -1888.899981 -1741.796184
99057    gdb_99058                CCC(=O)OC(C)C#N       3.15805    0.869970    0.784980   4.0823   73.92 -0.2895 -0.0038  0.2857  1529.8796  0.144643 -439.141593 -439.131230 -439.130286 -439.180301  35.113 -1785.567447 -1795.062286 -1805.138198 -1666.723517
99058    gdb_99059                CNC(=O)CC(C)C#C       4.08213    0.743880    0.701570   3.4017   83.33 -0.2462  0.0280  0.2742  1671.6481  0.168081 -403.155611 -403.144661 -403.143717 -403.192776  38.366 -1930.697101 -1941.601325 -1952.863229 -1797.769987
99059    gdb_99060                CNC(=O)CC(C)C#N       4.10564    0.745700    0.697630   5.1317   78.05 -0.2641  0.0144  0.2785  1643.7532  0.157868 -419.264801 -419.254215 -419.253270 -419.301801  36.256 -1850.610637 -1860.854094 -1871.522375 -1723.957358
99060    gdb_99061                CNC(=O)CC(N)C#N       3.54139    0.847010    0.708910   4.6228   75.27 -0.2480  0.0086  0.2566  1546.1502  0.147713 -435.307311 -435.297147 -435.296202 -435.343635  35.076 -1728.681873 -1738.300959 -1748.376243 -1607.981772
99061    gdb_99062                CNC(=O)CC(O)C#C       3.63483    0.854130    0.713070   3.4266   76.56 -0.2394  0.0137  0.2531  1548.5603  0.145047 -439.078757 -439.068321 -439.067377 -439.115167  36.524 -1746.137291 -1755.586322 -1765.662234 -1625.851346
99062    gdb_99063                CNC(=O)CC(O)C#N       3.62607    0.851720    0.712070   3.6731   71.37 -0.2550 -0.0077  0.2472  1522.2702  0.134686 -455.182879 -455.172796 -455.171852 -455.219163  34.527 -1662.870612 -1671.651973 -1681.134889 -1548.882975
99063    gdb_99064                CNC(=O)NC(C)C#C       3.80731    0.797230    0.720480   3.2971   80.36 -0.2426  0.0437  0.2863  1613.9559  0.156675 -419.212392 -419.201447 -419.200503 -419.249405  38.139 -1817.723518 -1827.741699 -1838.410607 -1691.078397
99064    gdb_99065                CNC(=O)NC(C)C#N       3.76067    0.792410    0.727700   4.3126   75.30 -0.2592  0.0260  0.2852  1585.6101  0.146436 -435.319748 -435.309184 -435.308239 -435.356683  36.040 -1736.486203 -1745.854285 -1755.929569 -1616.169510
99065    gdb_99066                CNC(=O)OC(C)C#C       3.68281    0.838190    0.753360   2.1748   76.72 -0.2541  0.0343  0.2884  1551.0314  0.144457 -439.095520 -439.084896 -439.083952 -439.132553  36.529 -1756.656225 -1765.987284 -1776.063196 -1636.761218
99066    gdb_99067                CNC(=O)OC(C)C#N       3.65720    0.839160    0.758420   4.0221   71.63 -0.2694  0.0146  0.2840  1520.6217  0.134130 -455.201623 -455.191362 -455.190418 -455.238590  34.477 -1674.632641 -1683.302305 -1692.785221 -1561.073592
99067    gdb_99068                COC(=N)NC(C)C#N       3.79494    0.802020    0.731640   2.6746   75.17 -0.2497  0.0143  0.2640  1565.0715  0.146249 -435.284530 -435.274296 -435.273352 -435.320622  35.569 -1714.386591 -1723.961751 -1734.037663 -1593.540908
99068    gdb_99069                COC(=O)CC(C)C#C       4.10371    0.764050    0.701380   1.6668   78.73 -0.2606  0.0100  0.2706  1637.0722  0.155699 -423.032669 -423.022065 -423.021121 -423.069408  36.934 -1865.820828 -1876.053617 -1886.722525 -1739.363959
99069    gdb_99070                COC(=O)CC(C)C#N       4.12501    0.764550    0.700960   4.3053   73.49 -0.2892 -0.0035  0.2857  1606.7110  0.145478 -439.141135 -439.130894 -439.129950 -439.177597  34.847 -1785.280048 -1794.851443 -1804.927355 -1665.026733
99070    gdb_99071                COC(=O)CC(N)C#N       4.33215    0.753020    0.733160   3.3766   70.46 -0.2742  0.0008  0.2751  1562.4917  0.134852 -455.182654 -455.172586 -455.171642 -455.218913  34.261 -1662.729423 -1671.520196 -1681.003112 -1548.726097
99071    gdb_99072                COC(=O)CC(O)C#C       4.36618    0.761410    0.748550   2.6693   71.94 -0.2677  0.0087  0.2764  1554.8768  0.132262 -458.953250 -458.942937 -458.941993 -458.989775  35.542 -1679.651458 -1688.289119 -1697.772035 -1566.175240
99072    gdb_99073                COC(=O)CC(O)C#N       4.40370    0.756620    0.738170   4.1532   66.82 -0.2892 -0.0065  0.2827  1537.7619  0.121830 -475.058801 -475.048829 -475.047885 -475.095136  33.555 -1597.281489 -1605.243951 -1614.133871 -1490.063419
99073    gdb_99074                COC(=O)NC(C)C#C       3.42133    0.825950    0.752790   2.0116   76.35 -0.2542  0.0364  0.2906  1565.2698  0.144624 -439.093328 -439.082716 -439.081772 -439.130703  36.494 -1755.280725 -1764.619314 -1774.695226 -1635.600326
99074    gdb_99075                COC(=O)NC(C)C#N       3.31996    0.838550    0.771370   3.7604   71.13 -0.2778  0.0174  0.2952  1522.1352  0.134383 -455.199843 -455.189661 -455.188717 -455.236505  34.414 -1673.515675 -1682.234912 -1691.717828 -1559.765236
99075    gdb_99076                OCC(=O)CC(O)C#C       4.23971    0.757760    0.727140   3.9700   72.04 -0.2653 -0.0319  0.2335  1552.1826  0.131697 -458.932895 -458.922675 -458.921730 -458.969191  35.960 -1666.878512 -1675.574532 -1685.056820 -1553.258595
99076    gdb_99077                OCC(=O)CC(O)C#N       4.41251    0.720060    0.702240   2.1428   66.85 -0.2832 -0.0466  0.2365  1576.4431  0.121167 -475.037407 -475.027533 -475.026588 -475.073574  34.005 -1583.856561 -1591.880519 -1600.769811 -1476.533070
99077    gdb_99078                CC(CC(=O)CO)C=O       3.37630    0.768100    0.687550   2.1001   73.03 -0.2626 -0.0332  0.2294  1637.1702  0.155035 -460.192567 -460.182125 -460.181181 -460.229665  36.008 -1829.482409 -1839.816227 -1850.485135 -1702.994793
99078    gdb_99079                CC(NC(=O)CO)C=O       4.04867    0.711060    0.689360   2.4224   71.11 -0.2585 -0.0407  0.2178  1651.5645  0.144438 -476.260398 -476.250007 -476.249063 -476.297544  35.480 -1723.442801 -1732.919442 -1742.995354 -1603.362679
99079    gdb_99080                CC(OC(=O)CO)C=O       4.38555    0.741720    0.696480   0.6387   66.69 -0.2727 -0.0438  0.2288  1594.1220  0.131575 -496.137466 -496.127199 -496.126255 -496.174436  34.491 -1658.572803 -1667.238702 -1676.721618 -1545.119803
99080    gdb_99081                CCC(=O)CC(C)C=O       3.28341    0.770340    0.684260   1.6458   80.09 -0.2505 -0.0230  0.2275  1711.0626  0.178096 -424.269867 -424.258863 -424.257919 -424.307701  37.848 -2014.322088 -2026.080979 -2037.935879 -1875.181380
99081    gdb_99082                CCC(=O)CC(O)C=O       3.87006    0.756480    0.676830   3.0126   72.79 -0.2550 -0.0354  0.2195  1672.4742  0.155175 -460.195579 -460.185169 -460.184225 -460.232458  36.066 -1831.372466 -1841.726365 -1852.395273 -1704.747425
99082    gdb_99083                CCC(=O)CN(C)C=O       4.09810    0.734700    0.727470   5.2831   78.07 -0.2391 -0.0261  0.2130  1658.8382  0.167910 -440.331471 -440.320726 -440.319782 -440.369032  36.546 -1904.374981 -1915.407217 -1926.669121 -1771.440337
99083    gdb_99084                CCC(=O)NC(C)C=O       3.97787    0.712370    0.691990   3.1700   78.58 -0.2491 -0.0309  0.2181  1716.6603  0.167698 -440.337639 -440.326760 -440.325816 -440.375502  37.229 -1908.245456 -1919.193606 -1930.455510 -1775.500320
99084    gdb_99085                CCC(=O)OC(C)C=O       4.24859    0.742580    0.698860   2.4284   73.91 -0.2631 -0.0340  0.2291  1662.1352  0.154869 -460.217118 -460.206445 -460.205501 -460.254830  36.034 -1844.888383 -1855.077246 -1865.746154 -1718.786057
99085    gdb_99086                CN(CC(=O)CO)C=O       4.22027    0.733200    0.726850   3.7255   71.06 -0.2519 -0.0435  0.2084  1589.4576  0.144675 -476.252993 -476.242752 -476.241807 -476.289920  34.798 -1718.796097 -1728.366864 -1738.442148 -1598.578550
99086    gdb_99087                CNC(=O)CC(C)C=O       3.38455    0.787030    0.707420   2.6635   77.72 -0.2498 -0.0194  0.2304  1645.8449  0.167913 -440.336283 -440.325369 -440.324425 -440.374113  37.080 -1907.394554 -1918.320741 -1929.582645 -1774.628710
99087    gdb_99088                CNC(=O)CC(O)C=O       3.69127    0.839220    0.708560   1.7097   71.77 -0.2445 -0.0509  0.1936  1546.5684  0.145415 -476.263917 -476.253786 -476.252842 -476.300351  34.828 -1725.651005 -1735.290798 -1745.366710 -1605.124096
99088    gdb_99089                CNC(=O)CN(C)C=O       4.30690    0.755070    0.748850   6.5564   75.78 -0.2394  0.0166  0.2560  1591.2655  0.157658 -456.397434 -456.386765 -456.385821 -456.435071  35.808 -1797.163186 -1807.353932 -1818.022840 -1670.653606
99089    gdb_99090                CNC(=O)NC(C)C=O       4.25185    0.719490    0.698160   4.0936   75.51 -0.2445 -0.0248  0.2198  1671.9580  0.156719 -456.393597 -456.382733 -456.381789 -456.431021  36.809 -1794.755434 -1804.823816 -1815.492724 -1668.112195
99090    gdb_99091                CNC(=O)OC(C)C=O       4.26673    0.757750    0.719930   3.6586   71.41 -0.2574 -0.0297  0.2278  1607.0650  0.144174 -476.276827 -476.266144 -476.265199 -476.314673  35.454 -1733.752146 -1743.045554 -1753.120839 -1614.111280
99091    gdb_99092                COC(=O)CC(C)C=O       3.40432    0.809210    0.714910   1.8543   73.23 -0.2553 -0.0237  0.2316  1603.4819  0.155548 -460.213086 -460.202531 -460.201587 -460.250322  35.660 -1842.358266 -1852.621176 -1863.290084 -1715.957246
99092    gdb_99093                COC(=O)CC(O)C=O       4.67703    0.723250    0.721560   2.4991   67.39 -0.2772 -0.0433  0.2339  1590.5707  0.132484 -496.137752 -496.127730 -496.126786 -496.174345  33.867 -1658.752271 -1667.571910 -1677.054826 -1545.062700
99093    gdb_99094                CN(CC(=O)OC)C=O       4.29786    0.766630    0.752660   4.9487   71.20 -0.2468 -0.0013  0.2454  1559.9133  0.145323 -476.274846 -476.264532 -476.263588 -476.311769  34.396 -1732.509051 -1742.034010 -1752.109922 -1612.288994
99094    gdb_99095                COC(=O)NC(C)C=O       4.15196    0.736200    0.714950   2.8154   71.19 -0.2502 -0.0311  0.2191  1626.4349  0.144548 -476.274316 -476.263765 -476.262821 -476.311596  35.297 -1732.176471 -1741.552711 -1751.628623 -1612.180435
99095    gdb_99096                OCC(=O)CC(O)C=O       3.99584    0.756830    0.672510   1.1079   65.95 -0.2724 -0.0442  0.2282  1603.7989  0.132032 -496.117606 -496.107744 -496.106800 -496.153732  34.264 -1646.110474 -1655.030515 -1664.513431 -1532.127857
99096    gdb_99097               CC1(CC1)CC(=O)CO       3.75794    0.821280    0.801260   2.7952   79.16 -0.2591 -0.0247  0.2343  1536.1021  0.179786 -424.233769 -424.223681 -424.222737 -424.269660  36.954 -1991.670268 -2004.003957 -2015.858857 -1851.310310
99097    gdb_99098               CC1(CC(=O)CO)CN1       2.95799    1.006790    0.882620   3.7166   76.03 -0.2502 -0.0234  0.2268  1383.1796  0.168956 -440.277369 -440.267537 -440.266592 -440.312852  35.898 -1870.425489 -1882.030640 -1893.291917 -1736.186881
99098    gdb_99099               CC1(CC(=O)CO)CO1       2.94717    1.028360    0.896170   3.9184   72.27 -0.2640 -0.0293  0.2346  1351.1500  0.155949 -460.160025 -460.150213 -460.149269 -460.195559  35.301 -1809.062011 -1819.791160 -1830.460068 -1681.592971
99099    gdb_99100               CC1(CC1)NC(=O)CO       3.73330    0.865780    0.842800   4.1462   76.24 -0.2538  0.0199  0.2737  1466.8612  0.169162 -440.304188 -440.294246 -440.293301 -440.339721  36.354 -1887.254653 -1898.790778 -1910.052055 -1753.047420
99100    gdb_99101               CC1(CC1)OC(=O)CN       3.69317    0.906740    0.869500   1.6470   75.68 -0.2443  0.0148  0.2590  1442.1515  0.168996 -440.301857 -440.291732 -440.290788 -440.337594  36.467 -1885.791929 -1897.213221 -1908.475125 -1751.712709
99101    gdb_99102               CC1(CC1)OC(=O)CO       3.73895    0.914000    0.877550   2.9122   72.40 -0.2685  0.0040  0.2725  1404.1103  0.156374 -460.181555 -460.171805 -460.170861 -460.216615  35.359 -1822.572280 -1833.340335 -1844.009243 -1694.805800
99102    gdb_99103               CCC(=O)CC1(CC1)C       2.92358    0.955470    0.843630   2.3691   86.20 -0.2342 -0.0089  0.2253  1510.0064  0.203221 -388.309036 -388.298463 -388.297519 -388.345672  38.671 -2175.234221 -2189.041301 -2202.082193 -2022.226819
99103    gdb_99104               CCC(=O)CC1(C)CN1       2.82981    0.982150    0.885200   2.2818   82.51 -0.2400 -0.0152  0.2247  1448.4635  0.191875 -404.350478 -404.340001 -404.339057 -404.386953  37.818 -2052.635277 -2065.613418 -2078.061314 -1905.904220
99104    gdb_99105               CCC(=O)CC1(C)CO1       2.82137    1.033760    0.899100   2.5627   79.12 -0.2403 -0.0123  0.2280  1408.4677  0.179176 -424.236868 -424.226546 -424.225601 -424.272943  37.060 -1993.614918 -2005.801771 -2017.656043 -1853.370422
99105    gdb_99106               CCC(=O)CC1(CC1)O       3.84570    0.852590    0.788960   3.2763   79.40 -0.2402 -0.0216  0.2185  1549.0426  0.179795 -424.240216 -424.230195 -424.229251 -424.275942  36.967 -1995.715818 -2008.091551 -2019.946451 -1855.252321
99106    gdb_99107               CCC(=O)NC1(CC1)C       3.57780    0.867530    0.846670   3.1862   83.50 -0.2374  0.0345  0.2720  1531.2621  0.192303 -404.380126 -404.369631 -404.368687 -404.416418  38.251 -2071.239664 -2084.206510 -2096.654406 -1924.393773
99107    gdb_99108               CCC(=O)OC1(CC1)C       3.67083    0.911090    0.874140   1.5389   79.45 -0.2596  0.0185  0.2781  1472.0459  0.179559 -424.259923 -424.249705 -424.248761 -424.295852  37.007 -2008.082138 -2020.334251 -2032.189152 -1867.746026
99108    gdb_99109               CC1(CC1)CC(=O)NC       2.79399    0.995550    0.909930   3.6171   83.38 -0.2355  0.0366  0.2721  1427.6259  0.192825 -404.376547 -404.366053 -404.365109 -404.412701  37.987 -2068.993809 -2081.961283 -2094.409179 -1922.061322
99109    gdb_99110               CNC(=O)CC1(C)CN1       2.78755    1.026660    0.935860   2.4108   79.90 -0.2406  0.0320  0.2726  1380.3292  0.181964 -420.418902 -420.408662 -420.407718 -420.454709  36.839 -1946.967782 -1959.205462 -1971.060362 -1806.194923
99110    gdb_99111               CNC(=O)CC1(C)CO1       2.75588    1.077920    0.947740   2.9733   76.34 -0.2393  0.0323  0.2716  1342.4997  0.169030 -440.306203 -440.296010 -440.295066 -440.342250  36.121 -1888.519083 -1899.897704 -1911.159608 -1754.634391
99111    gdb_99112               CNC(=O)CC1(CC1)O       2.92739    1.033940    0.891060   3.5880   76.58 -0.2321  0.0397  0.2718  1382.7694  0.169531 -440.304696 -440.294700 -440.293756 -440.340349  36.333 -1887.573427 -1899.075667 -1910.337571 -1753.441496
99112    gdb_99113               CC1(CC1)NC(=O)NC       3.76038    0.888210    0.863170   3.3623   80.73 -0.2380  0.0638  0.3017  1479.2776  0.181435 -420.435999 -420.425592 -420.424648 -420.471731  37.721 -1957.696303 -1969.829190 -1981.684090 -1816.876381
99113    gdb_99114               CC1(CC1)OC(=O)NC       3.74020    0.936500    0.898350   2.2047   77.02 -0.2482  0.0649  0.3131  1419.3764  0.168819 -440.319313 -440.309089 -440.308145 -440.355158  36.466 -1896.745726 -1908.104894 -1919.366798 -1762.734277
99114    gdb_99115               CC1(CC1)CC(=O)OC       2.96556    1.038020    0.901280   1.5891   79.36 -0.2567  0.0151  0.2718  1395.1294  0.180593 -424.254080 -424.243884 -424.242940 -424.290307  36.476 -2004.415603 -2016.681522 -2028.536422 -1864.266488
99115    gdb_99116               COC(=O)CC1(C)CN1       2.89205    1.091140    0.937490   2.0143   75.77 -0.2432  0.0078  0.2510  1337.3949  0.169462 -440.296145 -440.286140 -440.285196 -440.331957  35.529 -1882.207598 -1893.704190 -1904.966094 -1748.175441
99116    gdb_99117               COC(=O)CC1(C)CO1       3.41667    0.966860    0.859570   2.1753   72.67 -0.2648  0.0118  0.2765  1409.2649  0.156449 -460.179158 -460.169193 -460.168249 -460.215613  34.868 -1821.068141 -1831.701281 -1842.370189 -1694.177036
99117    gdb_99118               COC(=O)CC1(CC1)O       3.52498    0.976260    0.893570   2.4134   72.55 -0.2523  0.0147  0.2670  1374.1141  0.156703 -460.177775 -460.167814 -460.166869 -460.214007  35.361 -1820.200296 -1830.835946 -1841.504227 -1693.169257
99118    gdb_99119               CC1(CC1)NC(=O)OC       3.77779    0.902760    0.883560   2.0773   76.51 -0.2480  0.0601  0.3082  1439.2348  0.169253 -440.317672 -440.307551 -440.306606 -440.353332  36.214 -1895.715984 -1907.139786 -1918.401062 -1761.588445
99119    gdb_99120               C1CC1(CC(=O)CO)O       3.51133    0.922530    0.852630   2.1648   72.32 -0.2608 -0.0305  0.2303  1405.3474  0.156275 -460.157828 -460.148053 -460.147109 -460.193755  35.686 -1807.683374 -1818.435741 -1829.104649 -1680.460944
99120    gdb_99121                 CC1CC1CC(=O)CO       4.14766    0.707510    0.655690   3.0241   79.78 -0.2612 -0.0229  0.2383  1756.8998  0.180039 -424.231863 -424.221640 -424.220696 -424.268672  36.648 -1990.474236 -2002.723211 -2014.578111 -1850.690331
99121    gdb_99122                 CC1CC1NC(=O)CO       3.62747    0.863700    0.800890   4.1229   76.36 -0.2513  0.0182  0.2695  1498.9655  0.169582 -440.301978 -440.291950 -440.291006 -440.338098  35.942 -1885.867858 -1897.350018 -1908.611922 -1752.028973
99122    gdb_99123                 CC1CC1OC(=O)CN       3.92821    0.807410    0.714260   1.7955   76.97 -0.2457  0.0147  0.2604  1627.0228  0.169330 -440.298550 -440.288223 -440.287279 -440.335820  36.057 -1883.716757 -1895.011292 -1906.273196 -1750.599508
99123    gdb_99124                 CC1CC1OC(=O)CO       4.04111    0.812210    0.718180   3.0668   73.54 -0.2677  0.0037  0.2714  1587.3299  0.156776 -460.177981 -460.168071 -460.167127 -460.214389  34.923 -1820.329563 -1830.997216 -1841.666124 -1693.408965
99124    gdb_99125                 CC1CN1CC(=O)CO       3.82988    0.794920    0.713850   4.1030   76.82 -0.2429 -0.0229  0.2200  1612.6008  0.168235 -440.264984 -440.255005 -440.254061 -440.301038  35.749 -1862.653790 -1874.166698 -1885.428602 -1728.773490
99125    gdb_99126                 CC1NC1CC(=O)CO       3.49765    0.802600    0.756580   3.7550   76.94 -0.2522 -0.0214  0.2308  1576.5076  0.169194 -440.276263 -440.266320 -440.265376 -440.312242  35.663 -1869.731464 -1881.266962 -1892.528866 -1735.804101
99126    gdb_99127                 CC1OC1CC(=O)CO       3.46957    0.827410    0.770150   4.2205   73.21 -0.2641 -0.0274  0.2367  1534.1188  0.156198 -460.158703 -460.148781 -460.147836 -460.194924  35.015 -1808.232444 -1818.892567 -1829.560848 -1681.194502
99127    gdb_99128                 CCC(=O)CC1CC1C       3.49348    0.750430    0.722170   2.5508   86.89 -0.2350 -0.0059  0.2291  1728.7111  0.203240 -388.307294 -388.296473 -388.295529 -388.345383  38.467 -2174.141100 -2187.792558 -2200.833450 -2022.045469
99128    gdb_99129                 CCC(=O)CC1CC1O       4.12670    0.727420    0.662170   2.2135   79.56 -0.2374 -0.0030  0.2344  1746.6340  0.179421 -424.231683 -424.221164 -424.220219 -424.269223  37.274 -1990.361284 -2002.424517 -2014.278790 -1851.036088
99129    gdb_99130                 CCC(=O)CC1CN1C       3.85857    0.815170    0.743980   3.3758   83.52 -0.2208 -0.0122  0.2086  1629.9899  0.191368 -404.339191 -404.328662 -404.327718 -404.375980  37.501 -2045.552583 -2058.498094 -2070.945990 -1899.018564
99130    gdb_99131                 CCC(=O)CC1NC1C       4.24042    0.706800    0.653810   1.9091   83.70 -0.2361 -0.0066  0.2296  1812.1364  0.191856 -404.352882 -404.342222 -404.341277 -404.390177  37.684 -2054.143809 -2067.007116 -2079.454384 -1907.927309
99131    gdb_99132                 CCC(=O)CC1OC1C       4.25848    0.709960    0.663830   3.2054   80.19 -0.2462 -0.0120  0.2342  1780.2154  0.178954 -424.235366 -424.224778 -424.223834 -424.272902  36.976 -1992.672400 -2004.692335 -2016.547235 -1853.344694
99132    gdb_99133                 CCC(=O)CN1CC1C       3.48683    0.880940    0.823610   1.7606   84.02 -0.2124 -0.0162  0.1962  1535.2084  0.191469 -404.336854 -404.326375 -404.325431 -404.373233  37.619 -2044.086095 -2057.062981 -2069.510877 -1897.294797
99133    gdb_99134                 CCC(=O)NC1CC1C       3.65595    0.842580    0.791210   3.1665   83.73 -0.2379  0.0317  0.2697  1584.3321  0.192654 -404.377962 -404.367348 -404.366404 -404.415046  37.854 -2069.881735 -2082.773907 -2095.221803 -1923.532831
99134    gdb_99135                 CCC(=O)NC1CC1O       3.85279    0.790950    0.699340   3.8970   78.45 -0.2304  0.0379  0.2683  1653.7375  0.169238 -440.300737 -440.290554 -440.289610 -440.337254  36.458 -1885.089119 -1896.474015 -1907.735919 -1751.499356
99135    gdb_99136                 CCC(=O)OC1CC1C       3.91917    0.811840    0.717470   1.8321   80.70 -0.2633  0.0184  0.2817  1657.9021  0.179898 -424.256659 -424.246244 -424.245300 -424.294128  36.590 -2006.033949 -2018.162443 -2030.017343 -1866.664200
99136    gdb_99137                 CCC(=O)OC1CC1O       3.99280    0.828330    0.729150   1.2876   73.17 -0.2513  0.0070  0.2583  1579.5143  0.156035 -460.176425 -460.166242 -460.165298 -460.213588  35.484 -1819.353159 -1829.849502 -1840.518410 -1692.906330
99137    gdb_99138                 CN1CC1CC(=O)CO       3.58209    0.808830    0.774000   3.3018   76.23 -0.2325 -0.0283  0.2042  1549.2390  0.168246 -440.262099 -440.252077 -440.251133 -440.299191  35.631 -1860.843427 -1872.329351 -1883.591255 -1727.614481
99138    gdb_99139                 CNC(=O)CC1CC1C       3.41072    0.829900    0.709280   3.7658   84.31 -0.2337  0.0409  0.2746  1657.5235  0.193170 -404.374651 -404.364063 -404.363119 -404.411346  37.663 -2067.804052 -2080.712540 -2093.160436 -1921.211047
99139    gdb_99140                 CNC(=O)CC1CC1O       3.91052    0.753740    0.705820   3.3096   77.11 -0.2389  0.0402  0.2790  1658.1829  0.169365 -440.297554 -440.287173 -440.286229 -440.334845  36.451 -1883.091758 -1894.352407 -1905.614311 -1749.987687
99140    gdb_99141                 CNC(=O)CC1CN1C       2.81883    0.999730    0.865550   2.6434   80.42 -0.2349  0.0352  0.2701  1432.5239  0.181645 -420.405668 -420.395389 -420.394444 -420.441739  36.549 -1938.663328 -1950.876535 -1962.730808 -1798.056131
99141    gdb_99142                 CNC(=O)CC1NC1C       3.21432    0.883680    0.778130   4.0237   81.08 -0.2316  0.0407  0.2724  1551.1941  0.182316 -420.421934 -420.411640 -420.410696 -420.458289  36.406 -1948.870389 -1961.074184 -1972.929084 -1808.441405
99142    gdb_99143                 CNC(=O)CC1OC1C       3.26660    0.895640    0.784690   3.3982   77.42 -0.2389  0.0347  0.2736  1522.9723  0.169330 -440.304955 -440.294693 -440.293749 -440.341432  35.834 -1887.735952 -1899.071275 -1910.333179 -1754.121088
99143    gdb_99144                 CNC(=O)CN1CC1C       3.59930    0.836280    0.735700   3.6786   81.68 -0.2299  0.0436  0.2734  1612.1605  0.181576 -420.412325 -420.402034 -420.401089 -420.448598  36.415 -1942.840655 -1955.046333 -1966.900605 -1802.360215
99144    gdb_99145                 CNC(=O)NC1CC1C       3.64403    0.879120    0.815870   3.3942   80.83 -0.2354  0.0624  0.2978  1518.8823  0.181785 -420.433905 -420.423360 -420.422416 -420.470430  37.331 -1956.382299 -1968.428590 -1980.283490 -1816.059992
99145    gdb_99146                 CNC(=O)NC1CC1O       4.06821    0.796460    0.708710   3.8233   75.44 -0.2214  0.0648  0.2862  1614.2441  0.158121 -456.355854 -456.345628 -456.344684 -456.392265  36.117 -1771.071361 -1781.540094 -1792.209002 -1643.792456
99146    gdb_99147                 CNC(=O)OC1CC1C       3.61061    0.884070    0.853330   2.2797   77.12 -0.2471  0.0641  0.3112  1481.5181  0.169267 -440.315981 -440.305646 -440.304702 -440.352770  36.002 -1894.654866 -1905.944381 -1917.206285 -1761.235785
99147    gdb_99148                 CNC(=O)OC1CC1O       4.01532    0.863120    0.754440   2.4698   70.18 -0.2459  0.0535  0.2993  1511.7036  0.145278 -476.235221 -476.225000 -476.224056 -476.272597  34.979 -1707.644007 -1717.227324 -1727.303236 -1587.708212
99148    gdb_99149                 COC(=O)CC1CC1C       4.09711    0.746080    0.688840   1.5511   80.08 -0.2640  0.0192  0.2832  1714.7945  0.180603 -424.252092 -424.241741 -424.240797 -424.289021  36.309 -2003.168115 -2015.336770 -2027.191670 -1863.459512
99149    gdb_99150                 COC(=O)CC1CC1O       2.57818    1.232310    1.009670   0.6401   71.56 -0.2354  0.0029  0.2382  1238.9922  0.157777 -460.171403 -460.161745 -460.160801 -460.206756  34.563 -1816.201809 -1827.027594 -1837.696502 -1688.619189
99150    gdb_99151                 COC(=O)CC1CN1C       4.02750    0.856400    0.774590   2.6285   76.79 -0.2226  0.0115  0.2340  1527.6121  0.168916 -440.282946 -440.272883 -440.271939 -440.319116  35.263 -1873.925107 -1885.385303 -1896.647208 -1740.117598
99151    gdb_99152                 COC(=O)CC1NC1C       4.29322    0.748800    0.690200   1.1627   76.85 -0.2459  0.0184  0.2643  1690.1551  0.169245 -440.296458 -440.286202 -440.285258 -440.333472  35.501 -1882.404008 -1893.743096 -1905.005000 -1749.126117
99152    gdb_99153                 COC(=O)CC1OC1C       4.27538    0.755430    0.704570   2.4957   73.35 -0.2631  0.0129  0.2760  1654.4738  0.156374 -460.178929 -460.168753 -460.167809 -460.216046  34.779 -1820.924441 -1831.425177 -1842.094085 -1694.448748
99153    gdb_99154                 COC(=O)CN1CC1C       4.47132    0.792540    0.712460   2.1584   77.19 -0.2268  0.0180  0.2447  1630.3417  0.168575 -440.283022 -440.272841 -440.271897 -440.319488  35.436 -1873.972797 -1885.358948 -1896.620852 -1740.351031
99154    gdb_99155                 COC(=O)NC1CC1C       3.70255    0.905280    0.830550   2.0488   76.60 -0.2439  0.0565  0.3004  1472.2910  0.169638 -440.315477 -440.305248 -440.304303 -440.351746  35.798 -1894.338602 -1905.694632 -1916.955909 -1760.593216
99155    gdb_99156                 COC(=O)NC1CC1O       4.12714    0.822290    0.724340   2.7628   70.96 -0.2315  0.0611  0.2925  1559.7812  0.145952 -476.237262 -476.227342 -476.226398 -476.273491  34.601 -1708.924753 -1718.696950 -1728.772862 -1588.269205
99156    gdb_99157                 NCC(=O)OC1CC1O       4.00787    0.822990    0.725100   0.3657   69.48 -0.2511  0.0034  0.2545  1550.1209  0.145412 -476.218090 -476.207980 -476.207035 -476.255055  34.984 -1696.894150 -1706.547121 -1716.622406 -1576.700449
99157    gdb_99158                 OCC(=O)CC1CC1O       4.18008    0.732340    0.669360   3.4604   72.44 -0.2606 -0.0207  0.2399  1662.2596  0.156468 -460.155177 -460.145285 -460.144341 -460.191740  35.348 -1806.019848 -1816.698796 -1827.367704 -1679.196514
99158    gdb_99159                 OCC(=O)NC1CC1O       4.14365    0.782130    0.693480   5.3675   70.92 -0.2421  0.0241  0.2662  1590.9753  0.146100 -476.224853 -476.215226 -476.214282 -476.260578  34.554 -1701.137993 -1711.094051 -1721.169963 -1580.166181
99159    gdb_99160                 OCC(=O)OC1CC1O       4.12821    0.825730    0.727880   1.2606   66.09 -0.2616 -0.0074  0.2542  1513.2653  0.132619 -496.097024 -496.087157 -496.086213 -496.133529  33.990 -1633.195084 -1642.111987 -1651.594903 -1519.450293
99160    gdb_99161                 CCC(=O)CC1CCC1       4.79351    0.708810    0.667410   2.3327   86.61 -0.2398 -0.0061  0.2337  1795.7133  0.204151 -388.310501 -388.300205 -388.299261 -388.347595  36.868 -2176.153521 -2190.134422 -2203.175314 -2023.433518
99161    gdb_99162                 CCC(=O)CC1CCO1       3.38951    0.890880    0.780320   3.2549   79.76 -0.2372 -0.0080  0.2293  1541.5884  0.180813 -424.233189 -424.223222 -424.222278 -424.269633  34.970 -1991.306313 -2003.715931 -2015.570831 -1851.293367
99162    gdb_99163                 CCC(=O)CC1COC1       4.95987    0.727200    0.672370   3.3837   78.89 -0.2412 -0.0155  0.2256  1715.4784  0.180449 -424.228724 -424.218596 -424.217652 -424.265821  35.011 -1988.504485 -2000.813074 -2012.667974 -1848.901303
99163    gdb_99164                 CCC(=O)CN1CCC1       3.49614    0.823280    0.764280   2.8327   83.81 -0.2223 -0.0085  0.2138  1610.3210  0.192587 -404.344199 -404.334099 -404.333155 -404.381026  35.789 -2048.695148 -2061.909860 -2074.357756 -1902.184974
99164    gdb_99165                 CCC(=O)NC1CCC1       4.91047    0.693920    0.685090   3.3301   85.48 -0.2413  0.0351  0.2764  1779.1095  0.194062 -404.382082 -404.372054 -404.371110 -404.418716  36.113 -2072.467072 -2085.726964 -2098.174860 -1925.835789
99165    gdb_99166                 CCC(=O)NC1COC1       5.13006    0.689540    0.677560   2.9237   77.58 -0.2495  0.0251  0.2746  1730.7001  0.170110 -440.298291 -440.288406 -440.287461 -440.335033  34.362 -1883.554232 -1895.126126 -1906.387402 -1750.105658
99166    gdb_99167                 CCC(=O)OC1CCC1       5.05119    0.766570    0.716260   1.7198   80.14 -0.2644  0.0199  0.2844  1666.5957  0.181340 -424.262600 -424.252795 -424.251851 -424.298959  34.855 -2009.761980 -2022.273254 -2034.128154 -1869.695696
99167    gdb_99168                 CCC(=O)OC1COC1       5.04544    0.786830    0.733150   2.1488   72.35 -0.2540  0.0084  0.2623  1581.5497  0.157360 -460.177845 -460.168145 -460.167201 -460.214845  33.064 -1820.244222 -1831.043652 -1841.712560 -1693.695109
99168    gdb_99169                 CNC(=O)CC1CCC1       4.31102    0.730060    0.724570   3.2552   84.32 -0.2412  0.0369  0.2781  1700.3358  0.194021 -404.376483 -404.366280 -404.365336 -404.413948  36.060 -2068.953649 -2082.103727 -2094.551623 -1922.843826
99169    gdb_99170                 CNC(=O)CC1CCO1       3.36432    0.962050    0.783360   3.9632   77.05 -0.2346  0.0370  0.2716  1476.7087  0.170817 -440.302903 -440.293125 -440.292181 -440.339158  33.935 -1886.448304 -1898.087341 -1909.349245 -1752.694133
99170    gdb_99171                 CNC(=O)CC1COC1       5.24459    0.747520    0.682260   4.6962   76.73 -0.2371  0.0280  0.2650  1657.0895  0.170280 -440.294906 -440.284895 -440.283951 -440.331884  34.255 -1881.430114 -1892.922942 -1904.184846 -1748.129632
99171    gdb_99172                 CNC(=O)CN1CCC1       3.41297    0.883680    0.789510   3.8327   81.36 -0.2256  0.0400  0.2656  1532.3753  0.182864 -420.415207 -420.405432 -420.404488 -420.450941  34.651 -1944.649136 -1957.178608 -1969.033508 -1803.830469
99172    gdb_99173                 CNC(=O)NC1CCC1       5.22752    0.709850    0.694300   3.5379   82.38 -0.2330  0.0670  0.3001  1725.5982  0.182815 -420.437442 -420.427314 -420.426370 -420.473975  35.898 -1958.601799 -1970.909760 -1982.764660 -1818.284511
99173    gdb_99174                 CNC(=O)NC1COC1       5.43620    0.704450    0.688560   3.7714   74.57 -0.2440  0.0582  0.3022  1676.8759  0.158914 -456.354038 -456.344062 -456.343117 -456.390636  34.146 -1769.931805 -1780.557415 -1791.225696 -1642.770244
99174    gdb_99175                 CNC(=O)OC1CCC1       5.17187    0.783050    0.732270   2.3049   77.62 -0.2481  0.0659  0.3140  1613.5510  0.170603 -440.321694 -440.311868 -440.310924 -440.358193  34.312 -1898.239825 -1909.848742 -1921.110646 -1764.638767
99175    gdb_99176                 CNC(=O)OC1COC1       5.19142    0.805820    0.749030   3.2403   69.79 -0.2497  0.0542  0.3040  1528.1870  0.146733 -476.237226 -476.227565 -476.226621 -476.273732  32.491 -1708.902162 -1718.836885 -1728.912797 -1588.420434
99176    gdb_99177                 COC(=O)CC1CCC1       4.95134    0.746060    0.696990   1.4805   79.80 -0.2669  0.0186  0.2855  1681.9622  0.181597 -424.254309 -424.244478 -424.243534 -424.290812  34.681 -2004.559303 -2017.054262 -2028.909162 -1864.583380
99177    gdb_99178                 COC(=O)CC1CCO1       4.31048    0.797120    0.779920   2.2299   72.94 -0.2469  0.0153  0.2622  1548.1931  0.157905 -460.176035 -460.166383 -460.165439 -460.212750  32.889 -1819.108430 -1829.937981 -1840.606889 -1692.380478
99178    gdb_99179                 COC(=O)CC1COC1       5.19807    0.760480    0.700350   2.9680   72.15 -0.2428  0.0093  0.2521  1608.3579  0.157865 -460.172303 -460.162592 -460.161648 -460.209056  32.825 -1816.766567 -1827.559094 -1838.228002 -1690.062460
99179    gdb_99180                 COC(=O)CN1CCC1       5.34505    0.788640    0.714180   1.7151   77.32 -0.2155  0.0175  0.2329  1610.5282  0.169907 -440.287566 -440.277943 -440.276999 -440.323302  33.619 -1876.824198 -1888.560499 -1899.822403 -1742.744350
99180    gdb_99181                 COC(=O)NC1CCC1       5.29023    0.717920    0.705630   2.2332   78.28 -0.2435  0.0630  0.3065  1686.2891  0.170881 -440.319356 -440.309652 -440.308707 -440.355426  34.209 -1896.772709 -1908.458182 -1919.719458 -1762.902449
99181    gdb_99182                 COC(=O)NC1COC1       5.50333    0.714200    0.699680   2.3030   70.48 -0.2536  0.0532  0.3068  1636.0420  0.146954 -476.235417 -476.225862 -476.224918 -476.271561  32.450 -1707.766999 -1717.768237 -1727.844149 -1587.058112
99182    gdb_99183               C1CC(C1)OC(=O)CN       5.09376    0.761590    0.712440   1.8441   76.34 -0.2444  0.0162  0.2606  1635.7696  0.170786 -440.304501 -440.294792 -440.293847 -440.340687  34.312 -1887.451063 -1899.133398 -1910.394675 -1753.653594
99183    gdb_99184               C1C(CO1)OC(=O)CN       5.09657    0.781010    0.728540   1.0870   68.61 -0.2517  0.0046  0.2563  1552.0864  0.146783 -476.219467 -476.209865 -476.208921 -476.256117  32.538 -1697.758230 -1707.729975 -1717.805887 -1577.366863
99184    gdb_99185               C1CC(C1)CC(=O)CO       4.79065    0.703600    0.670480   3.6573   79.72 -0.2414 -0.0076  0.2337  1728.7632  0.180576 -424.223855 -424.213839 -424.212895 -424.260553  35.571 -1985.449144 -1997.828014 -2009.682914 -1845.595585
99185    gdb_99186                 OCC(=O)CC1CCO1       5.18293    0.733290    0.676740   1.7326   72.03 -0.2500 -0.0307  0.2194  1642.3131  0.157259 -460.156186 -460.146635 -460.145691 -460.192518  33.318 -1806.653004 -1817.545933 -1828.214841 -1679.684716
99186    gdb_99187               C1C(CO1)CC(=O)CO       5.15587    0.726400    0.669320   2.5037   71.90 -0.2492 -0.0331  0.2160  1645.7518  0.157334 -460.151444 -460.141860 -460.140915 -460.187931  33.180 -1803.677357 -1814.549578 -1825.217858 -1676.806332
99187    gdb_99188               C1CN(C1)CC(=O)CO       3.64017    0.828150    0.763140   3.8283   76.79 -0.2328 -0.0250  0.2078  1542.7597  0.169645 -440.267882 -440.258451 -440.257506 -440.303293  33.918 -1864.472311 -1876.329094 -1887.590370 -1730.188523
99188    gdb_99189               C1CC(C1)NC(=O)CO       5.26037    0.688860    0.677050   4.3514   78.04 -0.2517  0.0212  0.2729  1716.9345  0.170942 -440.306056 -440.296587 -440.295643 -440.341818  34.228 -1888.426840 -1900.259777 -1911.521681 -1754.363307
99189    gdb_99190               C1C(CO1)NC(=O)CO       5.47834    0.684890    0.671170   2.6273   70.28 -0.2618  0.0109  0.2727  1666.4847  0.146917 -476.221484 -476.212130 -476.211186 -476.257413  32.536 -1699.023916 -1709.151283 -1719.227195 -1578.180115
99190    gdb_99191               C1CC(C1)OC(=O)CO       5.19597    0.767970    0.716250   3.1168   73.02 -0.2680  0.0053  0.2733  1595.2344  0.158227 -460.184125 -460.174825 -460.173881 -460.219498  33.176 -1824.184978 -1835.235412 -1845.904320 -1696.614909
99191    gdb_99192               C1C(CO1)OC(=O)CO       5.21382    0.784740    0.731150   1.6682   65.36 -0.2631 -0.0065  0.2566  1515.4141  0.134180 -496.098427 -496.089201 -496.088256 -496.134314  31.438 -1634.075479 -1643.394615 -1652.876904 -1519.942887
99192    gdb_99193                  CC#CCCC(=O)CO       6.51837    0.497430    0.467700   3.9406   82.01 -0.2383 -0.0121  0.2262  2292.0123  0.154709 -423.013223 -423.001771 -423.000827 -423.053897  37.439 -1853.618288 -1863.318950 -1873.987858 -1729.630667
99193    gdb_99194                  CC#CCNC(=O)CO       4.93097    0.557790    0.524720   4.7905   79.54 -0.2405  0.0246  0.2651  2087.1882  0.144286 -439.077211 -439.065875 -439.064930 -439.117813  36.821 -1745.167162 -1754.051435 -1764.126719 -1627.511735
99194    gdb_99195                  CC#CCOC(=O)CN       5.99986    0.550180    0.510050   2.2854   79.24 -0.2449  0.0135  0.2584  2133.2776  0.144853 -439.085050 -439.073953 -439.073009 -439.124938  36.092 -1750.086205 -1759.120453 -1769.196365 -1631.982737
99195    gdb_99196                  CC#CCOC(=O)CO       6.01156    0.551470    0.509940   3.4883   75.71 -0.2566  0.0156  0.2722  2099.4376  0.131817 -458.956139 -458.945189 -458.944245 -458.995572  35.388 -1681.464331 -1689.702269 -1699.185185 -1569.812910
99196    gdb_99197                  CCC(=O)CCC#CC       6.43889    0.499610    0.470300   2.5896   89.10 -0.2366 -0.0105  0.2261  2362.0290  0.178368 -387.099982 -387.088305 -387.087361 -387.140692  38.705 -2044.393574 -2055.730779 -2067.585679 -1907.313605
99197    gdb_99198                  CCC(=O)NCC#CC       4.05548    0.579180    0.544820   3.6356   86.61 -0.2390  0.0306  0.2696  2110.2368  0.168181 -403.165039 -403.153632 -403.152688 -403.205484  37.917 -1936.613256 -1947.230708 -1958.492612 -1805.744371
99198    gdb_99199                  CCC(=O)OCC#CC       6.00584    0.552250    0.512130   2.2021   82.86 -0.2549  0.0172  0.2721  2168.0426  0.155455 -423.043194 -423.032025 -423.031080 -423.083187  36.609 -1872.425360 -1882.303607 -1892.971887 -1748.010406
99199    gdb_99200                  CC#CCCC(=O)NC       6.58617    0.509100    0.481240   3.5076   86.86 -0.2367  0.0319  0.2687  2291.4469  0.168239 -403.165712 -403.154169 -403.153224 -403.206014  37.913 -1937.035569 -1947.567680 -1958.828957 -1806.076951
99200    gdb_99201                  CC#CCNC(=O)NC       3.82700    0.625650    0.593760   3.6460   82.90 -0.2374  0.0438  0.2812  1957.2065  0.157381 -419.220229 -419.208919 -419.207975 -419.260013  37.353 -1822.641306 -1832.430446 -1843.099355 -1697.735012
99201    gdb_99202                  CC#CCOC(=O)NC       6.08717    0.563510    0.520800   2.6456   79.93 -0.2470  0.0370  0.2841  2109.7485  0.144727 -439.102014 -439.090808 -439.089864 -439.142101  36.069 -1760.731268 -1769.697117 -1779.773029 -1642.752674
99202    gdb_99203                  CC#CCCC(=O)OC       6.70448    0.517200    0.485910   1.7416   82.05 -0.2445  0.0144  0.2588  2243.9882  0.155827 -423.043311 -423.032111 -423.031167 -423.083046  36.507 -1872.498779 -1882.357573 -1893.026481 -1747.921927
99203    gdb_99204                  CC#CCNC(=O)OC       4.09517    0.617510    0.586370   2.4771   78.76 -0.2468  0.0403  0.2871  1950.8660  0.145240 -439.101316 -439.090346 -439.089402 -439.140538  35.837 -1760.293267 -1769.407208 -1779.483120 -1641.771877
99204    gdb_99205                CC(=N)OCC(=O)CO       4.88898    0.673450    0.601630   3.8038   71.27 -0.2591 -0.0239  0.2351  1800.2637  0.143496 -476.225672 -476.215080 -476.214135 -476.263078  35.701 -1701.651923 -1711.002435 -1721.077719 -1581.734953
99205    gdb_99206                CC(=O)CCC(=O)CO       4.96916    0.612130    0.568460   2.7575   73.87 -0.2483 -0.0142  0.2341  1921.9531  0.154246 -460.194658 -460.183679 -460.182735 -460.233007  36.857 -1830.794531 -1840.791376 -1851.460284 -1705.091928
99206    gdb_99207                CC(=O)CNC(=O)CO       5.04233    0.666400    0.595100   4.3517   70.72 -0.2560 -0.0371  0.2189  1808.7552  0.144357 -476.274333 -476.263801 -476.262857 -476.312697  35.395 -1732.187139 -1741.575301 -1751.651213 -1612.871322
99207    gdb_99208                CC(=O)COC(=O)CO       4.13684    0.819180    0.803880   4.3373   65.99 -0.2623 -0.0270  0.2354  1481.3112  0.131905 -496.145483 -496.135256 -496.134312 -496.182407  34.432 -1663.603543 -1672.294542 -1681.777458 -1550.121678
99208    gdb_99209                CC(=O)NCC(=O)CO       5.07859    0.657510    0.589240   1.2088   70.84 -0.2504 -0.0427  0.2077  1821.7811  0.144106 -476.272126 -476.261414 -476.260470 -476.311312  35.688 -1730.802226 -1740.077437 -1750.153349 -1612.002223
99209    gdb_99210                CC(=O)OCC(=O)CO       4.04107    0.822900    0.808990   3.0886   65.82 -0.2711 -0.0323  0.2388  1471.0993  0.132114 -496.146153 -496.136053 -496.135108 -496.183059  34.151 -1664.023974 -1672.794667 -1682.276955 -1550.530813
99210    gdb_99211        CCC(=[NH2+])NCC([O-])=O       3.76524    0.740260    0.651940   7.6190   75.75 -0.2449  0.0072  0.2520  1709.5534  0.157876 -456.399207 -456.388932 -456.387988 -456.435880  36.189 -1798.275759 -1808.713744 -1819.382652 -1671.161261
99211    gdb_99212                CCC(=O)CCC(=O)C       4.84125    0.617310    0.573200   1.8901   80.78 -0.2467 -0.0123  0.2344  1984.5997  0.177868 -424.281221 -424.269986 -424.269042 -424.319999  38.129 -2021.446825 -2033.060762 -2044.915662 -1882.898485
99212    gdb_99213                CCC(=O)CCC(=O)N       4.96957    0.619500    0.578040   2.4271   77.09 -0.2441 -0.0073  0.2369  1932.6752  0.167936 -440.352402 -440.341446 -440.340502 -440.390522  37.670 -1917.509372 -1928.409203 -1939.671107 -1784.925505
99213    gdb_99214                CCC(=O)CNC(=O)C       4.95243    0.658040    0.589290   2.2733   77.91 -0.2409 -0.0263  0.2146  1897.8767  0.167366 -440.351004 -440.339782 -440.338838 -440.391584  37.335 -1916.632114 -1927.365028 -1938.626932 -1785.591920
99214    gdb_99215                CCC(=O)CNC(=O)N       4.75071    0.681940    0.618620   1.9436   73.85 -0.2478 -0.0217  0.2261  1801.3176  0.157658 -456.412397 -456.401954 -456.401010 -456.449662  36.469 -1806.552603 -1816.885166 -1827.554074 -1679.809590
99215    gdb_99216                CCC(=O)COC(C)=N       4.81552    0.684360    0.609070   1.5928   78.05 -0.2461 -0.0107  0.2353  1856.6307  0.167278 -440.317798 -440.306876 -440.305932 -440.356153  36.962 -1895.795050 -1906.716217 -1917.978121 -1763.358648
99216    gdb_99217                CCC(=O)COC(=O)C       4.02808    0.809920    0.795360   2.4800   72.83 -0.2513 -0.0154  0.2359  1555.0279  0.155216 -460.224661 -460.213982 -460.213038 -460.262470  35.953 -1849.621683 -1859.806782 -1870.475690 -1723.580225
99217    gdb_99218                CCC(=O)COC(=O)N       4.06680    0.814630    0.804220   1.8575   69.02 -0.2478 -0.0125  0.2353  1511.2030  0.145189 -476.289075 -476.278860 -476.277916 -476.325992  35.377 -1741.437876 -1751.024959 -1761.100871 -1621.214055
99218    gdb_99219                CCC(=O)NCC(=O)C       4.69859    0.673300    0.601550   2.0762   77.98 -0.2422 -0.0281  0.2140  1870.8620  0.167512 -440.350638 -440.339534 -440.338590 -440.390096  37.267 -1916.402446 -1927.209406 -1938.471310 -1784.658186
99219    gdb_99220                CCC(=O)NCC(=O)N       4.76646    0.682050    0.607570   3.0662   74.16 -0.2389  0.0157  0.2546  1813.2884  0.157405 -456.421928 -456.411045 -456.410101 -456.460479  36.933 -1812.533391 -1822.589850 -1833.258758 -1686.597355
99220    gdb_99221                CCC(=O)OCC(=O)C       4.02392    0.816230    0.803500   2.5268   72.99 -0.2528 -0.0173  0.2356  1548.9875  0.155160 -460.224794 -460.214143 -460.213199 -460.262464  35.994 -1849.705142 -1859.907811 -1870.576719 -1723.576460
99221    gdb_99222                CCC(=O)OCC(=O)N       3.92795    0.838050    0.827310   2.8248   69.26 -0.2547  0.0177  0.2725  1484.2418  0.145269 -476.294674 -476.284385 -476.283440 -476.331885  35.437 -1744.951299 -1754.491946 -1764.567231 -1624.911965
99222    gdb_99223        CNC(=[NH2+])CCC([O-])=O       4.48310    0.783570    0.697550   8.8928   74.55 -0.2329  0.0111  0.2440  1598.4464  0.158752 -456.399823 -456.389867 -456.388923 -456.435793  34.938 -1798.662305 -1809.300465 -1819.969373 -1671.106668
99223    gdb_99224        CNC(=[NH2+])NCC([O-])=O       4.69804    0.711220    0.625410   8.1749   73.48 -0.2322  0.0280  0.2602  1724.4148  0.147022 -472.448523 -472.438403 -472.437458 -472.484791  35.411 -1680.617822 -1690.263890 -1700.339174 -1559.626556
99224    gdb_99225        CNC(=[NH2+])OCC([O-])=O       4.79499    0.708960    0.622600  16.7378   72.04 -0.1667 -0.0277  0.1391  1721.2892  0.132830 -492.271777 -492.261109 -492.260165 -492.309476  35.943 -1581.979054 -1590.392695 -1599.875611 -1468.623319
99225    gdb_99226                CC(=O)CCC(=O)NC       4.97215    0.627860    0.583940   2.6431   78.34 -0.2439 -0.0083  0.2356  1926.0956  0.167658 -440.347430 -440.336270 -440.335326 -440.386116  37.384 -1914.389397 -1925.161216 -1936.423121 -1782.160701
99226    gdb_99227                CNC(=O)CCC(=O)N       5.11521    0.630520    0.589660   2.5079   74.63 -0.2438  0.0300  0.2737  1873.8445  0.157715 -456.418519 -456.407653 -456.406709 -456.456621  36.905 -1810.394213 -1820.461340 -1831.130248 -1684.176425
99227    gdb_99228                CC(=O)NCC(=O)NC       2.81402    0.990620    0.823290   3.1725   74.34 -0.2351  0.0115  0.2466  1449.2256  0.158151 -456.417487 -456.406822 -456.405878 -456.454974  36.070 -1809.746624 -1819.939880 -1830.608788 -1683.142918
99228    gdb_99229                CNC(=O)CNC(=O)N       2.81231    1.012990    0.838450   4.0677   70.38 -0.2303  0.0273  0.2576  1396.6718  0.148008 -472.479500 -472.469365 -472.468421 -472.515540  35.515 -1700.056168 -1709.692824 -1719.768736 -1578.921831
99229    gdb_99230                CNC(=O)COC(C)=N       3.45387    0.815640    0.668060   5.0308   75.32 -0.2457  0.0210  0.2667  1669.4528  0.157354 -456.388547 -456.377849 -456.376904 -456.426254  36.103 -1791.586513 -1801.759062 -1812.427342 -1665.120859
99230    gdb_99231                CC(=O)OCC(=O)NC       3.88677    0.851630    0.845300   2.9436   70.22 -0.2512  0.0174  0.2686  1469.3920  0.144974 -476.289597 -476.278999 -476.278055 -476.327385  35.223 -1741.765436 -1751.112183 -1761.188095 -1622.088175
99231    gdb_99232                CNC(=O)COC(=O)N       3.87717    0.863600    0.855660   1.8610   66.41 -0.2479  0.0300  0.2779  1422.8880  0.134964 -492.354013 -492.343862 -492.342918 -492.391242  34.607 -1633.582885 -1642.320947 -1651.803863 -1519.932220
99232    gdb_99233                CC(=O)CNC(=O)NC       4.58290    0.710550    0.640830   1.5620   75.15 -0.2398 -0.0221  0.2177  1763.0519  0.156762 -456.406398 -456.395444 -456.394499 -456.444692  36.666 -1802.788176 -1812.800082 -1823.468363 -1676.690870
99233    gdb_99234                CNC(=O)NCC(=O)N       4.04712    0.830450    0.765840   4.3927   70.80 -0.2278  0.0281  0.2559  1506.9881  0.147659 -472.478061 -472.467777 -472.466833 -472.514486  35.798 -1699.153182 -1708.696339 -1718.772251 -1578.260436
99234    gdb_99235                CC(=O)COC(=O)NC       3.97675    0.846020    0.830680   2.0839   70.31 -0.2452 -0.0122  0.2330  1486.4237  0.144556 -476.283946 -476.273337 -476.272392 -476.321501  35.375 -1738.219383 -1747.559227 -1757.634511 -1618.395912
99235    gdb_99236                CNC(=O)OCC(=O)N       4.39790    0.833000    0.767570   4.3437   67.26 -0.2400  0.0218  0.2618  1484.5177  0.135359 -492.357480 -492.347517 -492.346573 -492.393743  34.255 -1635.758458 -1644.614493 -1654.097409 -1521.501620
99236    gdb_99237        COC(=[NH2+])NCC([O-])=O       3.22351    0.881350    0.698510   6.4498   67.93 -0.2488  0.0239  0.2727  1526.4754  0.134765 -492.328500 -492.318740 -492.317796 -492.364283  34.166 -1617.573247 -1626.556666 -1636.039582 -1503.015204
99237    gdb_99238                CC(=O)CCC(=O)OC       5.06756    0.639200    0.591020   1.8141   73.80 -0.2488 -0.0124  0.2364  1880.4571  0.155260 -460.224408 -460.213578 -460.212634 -460.262771  35.977 -1849.462923 -1859.553268 -1870.222176 -1723.769106
99238    gdb_99239                COC(=O)CCC(=O)N       5.20240    0.641900    0.597960   2.4815   70.15 -0.2505  0.0160  0.2665  1826.9496  0.145292 -476.295564 -476.285000 -476.284055 -476.333253  35.535 -1745.509782 -1754.877864 -1764.953149 -1625.770397
99239    gdb_99240                CC(=O)NCC(=O)OC       5.13056    0.686290    0.612220   3.0756   70.98 -0.2423 -0.0001  0.2423  1787.3056  0.144753 -476.292824 -476.282036 -476.281091 -476.332843  35.242 -1743.790408 -1753.017928 -1763.093212 -1625.513119
99240    gdb_99241                COC(=O)CNC(=O)N       4.92195    0.712200    0.644620   2.6100   66.93 -0.2511  0.0050  0.2561  1691.2281  0.135011 -492.354172 -492.344144 -492.343200 -492.390765  34.402 -1633.682658 -1642.497905 -1651.980821 -1519.632898
99241    gdb_99242                COC(=O)COC(C)=N       4.98305    0.716300    0.633660   0.5664   71.18 -0.2670  0.0142  0.2812  1746.0283  0.144687 -476.260685 -476.250210 -476.249266 -476.298348  34.810 -1723.622896 -1733.046826 -1743.122738 -1603.867196
99242    gdb_99243                CC(=O)OCC(=O)OC       4.20492    0.845820    0.830170   1.8687   65.93 -0.2723  0.0103  0.2827  1457.3523  0.132603 -496.167228 -496.156986 -496.156042 -496.204375  33.794 -1677.248726 -1685.930313 -1695.413229 -1563.906795
99243    gdb_99244                COC(=O)COC(=O)N       4.25642    0.849320    0.837020   1.6643   62.17 -0.2698  0.0131  0.2829  1416.8953  0.122568 -512.231687 -512.221887 -512.220942 -512.267974  33.237 -1569.093157 -1577.162923 -1586.052215 -1461.588943
99244    gdb_99245                CC(=O)CNC(=O)OC       4.92883    0.702020    0.625530   1.4594   70.93 -0.2546 -0.0274  0.2272  1764.1712  0.144340 -476.286606 -476.275833 -476.274889 -476.325678  35.313 -1739.888557 -1749.125489 -1759.201401 -1621.017017
99245    gdb_99246                COC(=O)NCC(=O)N       5.01821    0.710800    0.631350   2.6978   67.07 -0.2503  0.0167  0.2670  1708.8326  0.134189 -492.357698 -492.347121 -492.346176 -492.395667  35.000 -1635.895255 -1644.365999 -1653.848288 -1522.708947
99246    gdb_99247              C(CC(=O)N)C(=O)CO       5.09657    0.614820    0.573260   2.8100   70.15 -0.2457 -0.0091  0.2366  1869.6629  0.144275 -476.265897 -476.255181 -476.254236 -476.303723  36.404 -1726.893473 -1736.166173 -1746.241458 -1607.240057
99247    gdb_99248              C(C(=O)N)NC(=O)CO       5.13473    0.674510    0.600630   5.5015   66.92 -0.2526  0.0063  0.2589  1752.1088  0.134311 -492.345738 -492.335472 -492.334528 -492.383102  35.022 -1628.390248 -1637.056147 -1646.539063 -1514.824296
99248    gdb_99249              C(C(=O)OCC(=O)N)O       4.02064    0.833090    0.824860   2.6592   62.35 -0.2565  0.0153  0.2719  1427.3733  0.121584 -512.207695 -512.197595 -512.196651 -512.244565  34.236 -1554.037961 -1561.919474 -1570.809394 -1446.899585
99249    gdb_99250              C(C(=O)CO)NC(=O)N       4.76535    0.687710    0.626630   2.5046   66.80 -0.2586 -0.0372  0.2214  1712.8909  0.134370 -492.333790 -492.323828 -492.322884 -492.370315  34.829 -1620.892770 -1629.749432 -1639.232348 -1506.800339
99250    gdb_99251              C(C(=O)COC(=O)N)O       4.05009    0.824360    0.820680   2.2775   62.20 -0.2485 -0.0141  0.2343  1430.9294  0.121541 -512.201587 -512.191628 -512.190684 -512.238091  34.118 -1550.205136 -1558.175128 -1567.065048 -1442.837091
99251    gdb_99252        NCC(=[NH2+])NCC([O-])=O       4.60781    0.696390    0.617780   7.9332   72.35 -0.2424  0.0091  0.2514  1735.4591  0.147801 -472.444850 -472.435048 -472.434104 -472.480622  35.017 -1678.312981 -1688.158597 -1698.234509 -1557.010471
99252    gdb_99253        [NH3+]CC(=O)NCC([O-])=O       4.92864    0.689850    0.615130   9.0776   68.56 -0.2432  0.0004  0.2436  1724.5297  0.135817 -492.326185 -492.316752 -492.315808 -492.362185  33.049 -1616.120564 -1625.309178 -1634.792094 -1501.698690
99253    gdb_99254              C(C(=O)OCC(=O)N)N       2.98149    1.074240    0.946260   4.1487   65.98 -0.2340  0.0088  0.2428  1282.0200  0.135250 -492.334814 -492.324810 -492.323866 -492.371384  34.567 -1621.535339 -1630.365646 -1639.848562 -1507.471146
99254    gdb_99255        OCC(=[NH2+])NCC([O-])=O       4.65364    0.691140    0.613060   6.6431   68.37 -0.2473  0.0019  0.2493  1713.0862  0.134839 -492.321561 -492.311767 -492.310823 -492.357469  34.515 -1613.218962 -1622.181046 -1631.663962 -1498.739358
99255    gdb_99256                 CC(C)CCC(=O)CO       4.33521    0.597850    0.542120   3.0161   83.31 -0.2647 -0.0231  0.2416  2073.9737  0.202322 -425.455428 -425.444157 -425.443213 -425.493777  39.845 -2130.420665 -2143.789117 -2156.830009 -1978.232163
99256    gdb_99257                 CC(C)CNC(=O)CO       3.75002    0.703890    0.657050   4.2008   80.09 -0.2534  0.0214  0.2747  1798.3763  0.192215 -441.525842 -441.514825 -441.513880 -441.563403  39.068 -2026.001913 -2038.640572 -2051.087840 -1879.696307
99257    gdb_99258                 CC(C)COC(=O)CN       4.27224    0.666490    0.606920   1.9446   79.94 -0.2448  0.0171  0.2619  1906.3667  0.192002 -441.524444 -441.513107 -441.512163 -441.562833  39.145 -2025.124655 -2037.562511 -2050.010407 -1879.338627
99258    gdb_99259                 CC(C)COC(=O)CO       4.37554    0.667510    0.608350   3.2117   76.61 -0.2685  0.0060  0.2744  1868.7993  0.179492 -461.404008 -461.393109 -461.392165 -461.441299  37.998 -1961.820920 -1973.645072 -1985.499972 -1822.083451
99259    gdb_99260                 CC(C)OCC(=O)CO       3.32570    0.741450    0.637270   3.9464   76.74 -0.2631 -0.0255  0.2376  1779.5929  0.178107 -461.374008 -461.363021 -461.362077 -461.411793  38.433 -1942.995650 -1954.764581 -1966.619481 -1803.568170
99260    gdb_99261                 CC(O)CCC(=O)CO       4.60028    0.591400    0.564550   2.6428   76.45 -0.2642 -0.0222  0.2421  1990.5783  0.179011 -461.382993 -461.372123 -461.371179 -461.420375  38.506 -1948.633818 -1960.476168 -1972.331068 -1808.953452
99261    gdb_99262                 CC(O)CNC(=O)CO       4.40016    0.656510    0.591050   4.8579   73.88 -0.2511  0.0250  0.2760  1866.4931  0.168949 -477.453646 -477.443054 -477.442109 -477.490545  37.514 -1844.365040 -1855.492657 -1866.753934 -1710.758961
99262    gdb_99263                 CC(O)COC(=O)CN       4.17817    0.790290    0.738140   2.0921   72.51 -0.2505  0.0037  0.2542  1607.2806  0.169144 -477.451223 -477.440558 -477.439614 -477.488080  37.456 -1842.844586 -1853.926395 -1865.188299 -1709.212152
99263    gdb_99264                 CC(O)COC(=O)CO       4.21758    0.795870    0.747640   3.1512   69.20 -0.2709 -0.0040  0.2668  1565.0786  0.156445 -497.330050 -497.319700 -497.318756 -497.366134  36.494 -1779.078376 -1789.469298 -1800.138206 -1651.698442
99264    gdb_99265                 CCC(=O)CCC(C)C       4.23891    0.597690    0.543520   2.4374   90.41 -0.2403 -0.0053  0.2350  2153.0923  0.225279 -389.532024 -389.520125 -389.519181 -389.571451  41.753 -2314.818578 -2329.570687 -2343.797571 -2150.191591
99265    gdb_99266                 CCC(=O)CCC(C)O       4.44180    0.595170    0.563820   1.2160   83.39 -0.2405 -0.0046  0.2359  2068.0871  0.202014 -425.459532 -425.448057 -425.447113 -425.497688  40.416 -2132.995962 -2146.236402 -2159.277294 -1980.686350
99266    gdb_99267                 CCC(=O)COC(C)C       3.18677    0.741030    0.634550   2.8586   83.78 -0.2409 -0.0080  0.2329  1853.0367  0.201102 -425.450761 -425.439156 -425.438212 -425.489786  40.293 -2127.492081 -2140.650945 -2153.691837 -1975.727774
99267    gdb_99268                 CCC(=O)NCC(C)C       4.13516    0.671670    0.663030   3.3626   87.66 -0.2408  0.0371  0.2779  1881.0180  0.215398 -405.601628 -405.590083 -405.589139 -405.639918  40.869 -2209.891543 -2223.976610 -2237.610498 -2050.928453
99268    gdb_99269                 CCC(=O)NCC(C)O       4.22348    0.663410    0.596160   3.0901   81.26 -0.2390  0.0384  0.2773  1928.8728  0.192094 -441.529507 -441.518365 -441.517421 -441.567249  39.381 -2028.301733 -2040.861953 -2053.309849 -1882.109707
99269    gdb_99270                 CCC(=O)OCC(C)C       4.24770    0.670030    0.610210   1.8885   83.71 -0.2651  0.0210  0.2861  1939.1682  0.202561 -425.482535 -425.471107 -425.470163 -425.521184  39.682 -2147.430552 -2160.700485 -2173.741377 -1995.430302
99270    gdb_99271                 CCC(=O)OCC(C)O       3.61699    0.724100    0.695830   1.7949   76.09 -0.2699  0.0119  0.2818  1743.1158  0.179348 -461.407600 -461.396595 -461.395651 -461.445476  38.234 -1964.074932 -1975.832568 -1987.687468 -1824.704556
99271    gdb_99272                 CC(C)CCC(=O)NC       4.10001    0.621770    0.561720   3.2995   88.25 -0.2417  0.0377  0.2794  2066.5617  0.215367 -405.597752 -405.586092 -405.585148 -405.636162  40.856 -2207.459318 -2221.472221 -2235.106109 -2048.571529
99272    gdb_99273                 CNC(=O)CCC(C)O       4.54059    0.602510    0.586930   2.4137   81.18 -0.2424  0.0389  0.2813  1993.9393  0.191871 -441.525554 -441.514182 -441.513238 -441.563726  39.610 -2025.821190 -2038.237083 -2050.684979 -1879.898992
99273    gdb_99274                 CC(C)OCC(=O)NC       3.17638    0.773240    0.653290   3.6349   81.30 -0.2390  0.0411  0.2802  1784.3371  0.191407 -441.520758 -441.509425 -441.508481 -441.558786  39.219 -2022.811657 -2035.252023 -2047.699919 -1876.799098
99274    gdb_99275                 CC(C)CNC(=O)NC       3.76286    0.723770    0.681720   3.4754   84.47 -0.2356  0.0634  0.2990  1796.5445  0.204112 -421.656949 -421.645257 -421.644313 -421.695141  40.743 -2096.001797 -2109.105440 -2122.146332 -1943.354585
99275    gdb_99276                 CNC(=O)NCC(C)O       4.52957    0.663470    0.594230   3.8485   78.38 -0.2328  0.0651  0.2978  1902.7695  0.180658 -457.584752 -457.573378 -457.572433 -457.622686  39.320 -1914.364297 -1925.889754 -1937.744027 -1774.670126
99276    gdb_99277                 CC(C)COC(=O)NC       4.30482    0.685810    0.622630   2.4333   81.04 -0.2480  0.0675  0.3155  1881.0786  0.191803 -441.541214 -441.529749 -441.528805 -441.579715  39.165 -2035.647981 -2048.005516 -2060.453412 -1889.932234
99277    gdb_99278                 CNC(=O)OCC(C)O       4.43299    0.794690    0.713060   4.1014   74.24 -0.2456  0.0469  0.2925  1633.6698  0.169203 -477.470188 -477.459580 -477.458636 -477.507075  36.999 -1854.745294 -1865.862871 -1877.124775 -1721.131685
99278    gdb_99279                 CC(C)CCC(=O)OC       4.35791    0.622290    0.565420   1.5753   83.55 -0.2673  0.0193  0.2866  2033.8625  0.202722 -425.475811 -425.464374 -425.463429 -425.514493  39.559 -2143.211181 -2156.475467 -2169.515731 -1991.231639
99279    gdb_99280                 COC(=O)CCC(C)O       4.62760    0.615720    0.586240   0.5829   76.61 -0.2674  0.0198  0.2872  1954.9018  0.179498 -461.403040 -461.392020 -461.391076 -461.440711  38.198 -1961.213491 -1972.961715 -1984.816615 -1821.714475
99280    gdb_99281                 CC(C)NCC(=O)OC       3.83977    0.772900    0.736810   1.6272   79.72 -0.2191  0.0147  0.2338  1665.1857  0.191719 -441.513976 -441.502885 -441.501941 -441.551287  38.877 -2018.555891 -2031.148114 -2043.596010 -1872.093408
99281    gdb_99282                 CC(C)OCC(=O)OC       3.40694    0.768410    0.655140   1.6896   77.16 -0.2583  0.0162  0.2745  1764.2088  0.178562 -461.389953 -461.378765 -461.377820 -461.428507  38.012 -1953.001281 -1964.644083 -1976.498355 -1814.056355
99282    gdb_99283                 CC(C)CNC(=O)OC       3.77963    0.734220    0.682170   2.1297   80.30 -0.2464  0.0617  0.3081  1766.2186  0.192081 -441.539069 -441.527776 -441.526832 -441.577081  39.068 -2034.301974 -2046.767441 -2059.215337 -1888.279375
99283    gdb_99284                 COC(=O)NCC(C)O       4.22378    0.703530    0.635590   2.5760   74.03 -0.2447  0.0630  0.3077  1793.3031  0.168688 -477.466329 -477.455359 -477.454414 -477.503965  37.674 -1852.323737 -1863.214156 -1874.475432 -1719.180132
99284    gdb_99285                 CCC(=O)CCC1CC1       5.43630    0.584980    0.557130   2.4774   86.99 -0.2396 -0.0056  0.2340  2076.7141  0.203417 -388.308162 -388.297425 -388.296481 -388.346273  37.932 -2174.685778 -2188.389947 -2201.430839 -2022.603952
99285    gdb_99286                 CCC(=O)CCC1CO1       5.54544    0.595730    0.561460   1.4910   80.06 -0.2444 -0.0092  0.2352  2000.9310  0.179493 -424.231221 -424.220737 -424.219793 -424.269200  36.165 -1990.071375 -2002.156571 -2014.011471 -1851.021656
99286    gdb_99287                 CCC(=O)CCN1CC1       5.67776    0.605370    0.572830   2.0037   83.99 -0.2322 -0.0081  0.2241  1998.3848  0.191769 -404.341759 -404.331262 -404.330318 -404.379175  36.832 -2047.164026 -2060.129617 -2072.577513 -1901.023455
99287    gdb_99288                 CCC(=O)COC1CC1       2.62307    0.973510    0.870740   1.6684   78.98 -0.2320 -0.0163  0.2157  1461.8759  0.179482 -424.218256 -424.207938 -424.206994 -424.255901  36.365 -1981.935721 -1994.125083 -2005.979983 -1842.676413
99288    gdb_99289                 CCC(=O)NCC1CC1       5.23408    0.636760    0.593070   3.4241   85.15 -0.2395  0.0377  0.2772  1946.4511  0.193431 -404.377050 -404.366595 -404.365651 -404.414847  37.060 -2069.309446 -2082.301393 -2094.749289 -1923.407956
99289    gdb_99290                 CCC(=O)NCC1CN1       5.40194    0.634930    0.591180   2.3009   81.74 -0.2435  0.0314  0.2749  1919.8754  0.182275 -420.416290 -420.406006 -420.405062 -420.453905  36.040 -1945.328728 -1957.538798 -1969.393698 -1805.690405
99290    gdb_99291                 CCC(=O)NCC1CO1       5.35110    0.651730    0.607230   1.8837   78.05 -0.2462  0.0319  0.2781  1858.0214  0.169511 -440.299658 -440.289498 -440.288553 -440.336982  35.259 -1884.412037 -1895.811366 -1907.072642 -1751.328673
99291    gdb_99292                 CCC(=O)OCC1CC1       4.08319    0.794720    0.741440   1.6145   79.57 -0.2663  0.0200  0.2863  1634.3948  0.181099 -424.257022 -424.246952 -424.246008 -424.293781  35.644 -2006.261735 -2018.606719 -2030.461619 -1866.446454
99292    gdb_99293                 CCC(=O)OCC1CN1       4.06442    0.841250    0.766080   2.2456   76.24 -0.2429  0.0104  0.2533  1558.9197  0.170129 -440.297841 -440.288054 -440.287110 -440.333956  34.520 -1883.271853 -1894.905243 -1906.167147 -1749.429831
99293    gdb_99294                 CCC(=O)OCC1CO1       5.69763    0.651330    0.609310   1.5493   73.66 -0.2702  0.0158  0.2860  1841.8302  0.156653 -460.176772 -460.166786 -460.165842 -460.213997  34.073 -1819.570905 -1830.190867 -1840.859775 -1693.162982
99294    gdb_99295                 CNC(=O)CCC1CC1       5.64364    0.598060    0.578380   3.4026   84.91 -0.2412  0.0382  0.2794  1995.9136  0.193372 -404.373918 -404.363340 -404.362395 -404.411544  37.092 -2067.344088 -2080.258851 -2092.706119 -1921.335294
99295    gdb_99296                 CNC(=O)CCC1CO1       5.24094    0.617420    0.578200   1.7581   77.85 -0.2457  0.0340  0.2796  1924.0367  0.169432 -440.297237 -440.286907 -440.285963 -440.334753  35.335 -1882.892838 -1894.185490 -1905.447394 -1749.929956
99296    gdb_99297                 CNC(=O)CCN1CC1       5.81198    0.618820    0.598230   2.3688   81.89 -0.2289  0.0357  0.2646  1915.9171  0.181731 -420.407638 -420.397267 -420.396323 -420.445062  35.985 -1939.899520 -1952.054997 -1963.909897 -1800.141343
99297    gdb_99298                 CNC(=O)COC1CC1       2.82621    0.972590    0.837170   3.0838   76.53 -0.2337  0.0369  0.2706  1454.7545  0.169629 -440.289411 -440.279359 -440.278415 -440.326058  35.318 -1877.981952 -1889.449052 -1900.710956 -1744.473765
99298    gdb_99299                 CNC(=O)NCC1CC1       5.62303    0.635410    0.588240   3.5983   82.02 -0.2363  0.0672  0.3035  1925.1185  0.182368 -420.432007 -420.421544 -420.420599 -420.469134  36.689 -1955.191287 -1967.289033 -1979.143306 -1815.246740
99299    gdb_99300                 CNC(=O)NCC1CN1       3.98092    0.855040    0.779200   3.9150   77.39 -0.2298  0.0544  0.2842  1529.1391  0.171762 -436.474241 -436.464208 -436.463264 -436.510057  35.474 -1833.089331 -1844.567726 -1855.829630 -1698.699493
99300    gdb_99301                 CNC(=O)NCC1CO1       5.76799    0.646950    0.599150   1.9472   75.17 -0.2410  0.0640  0.3050  1844.3230  0.158238 -456.355144 -456.344849 -456.343905 -456.392673  35.024 -1770.625830 -1781.051265 -1791.720173 -1644.048480
99301    gdb_99302                 CNC(=O)OCC1CC1       5.43910    0.670620    0.624290   2.4515   77.85 -0.2471  0.0684  0.3155  1829.1109  0.169976 -440.315390 -440.305099 -440.304155 -440.352904  35.276 -1894.284009 -1905.601133 -1916.863037 -1761.319872
99302    gdb_99303                 CNC(=O)OCC1CN1       4.16716    0.865830    0.790750   2.7677   73.82 -0.2377  0.0561  0.2937  1496.8141  0.159546 -456.357632 -456.347904 -456.346960 -456.393421  33.894 -1772.187072 -1782.968305 -1793.637213 -1644.517856
99303    gdb_99304                 CNC(=O)OCC1CO1       4.86598    0.736020    0.716810   1.3187   70.58 -0.2542  0.0609  0.3151  1625.9878  0.146268 -476.236343 -476.226491 -476.225547 -476.272924  33.382 -1708.348072 -1718.162940 -1728.238852 -1587.913407
99304    gdb_99305                 COC(=O)CCC1CC1       5.67679    0.607980    0.577470   1.6059   80.15 -0.2662  0.0193  0.2855  1962.6696  0.180907 -424.251818 -424.241571 -424.240627 -424.288967  35.727 -2002.996178 -2015.230093 -2027.084993 -1863.425626
99305    gdb_99306                 COC(=O)CCC1CN1       5.77311    0.612070    0.580050   1.2257   76.57 -0.2435  0.0140  0.2575  1922.5920  0.169795 -440.291646 -440.281569 -440.280625 -440.328733  34.708 -1879.384435 -1890.835847 -1902.097751 -1746.152352
99306    gdb_99307                 COC(=O)CCC1CO1       5.78772    0.618970    0.583850   1.2126   73.15 -0.2672  0.0157  0.2829  1887.1478  0.156937 -460.174576 -460.164563 -460.163619 -460.211708  33.976 -1818.192895 -1828.795914 -1839.464822 -1691.726613
99307    gdb_99308                 COC(=O)CCN1CC1       5.86895    0.631480    0.594960   1.3681   77.22 -0.2350  0.0169  0.2519  1883.6220  0.169173 -440.285344 -440.275279 -440.274334 -440.322490  34.646 -1875.429873 -1886.888815 -1898.150092 -1742.234813
99308    gdb_99309                 COC(=O)CNC1CC1       3.73260    0.856150    0.789070   1.6881   76.01 -0.2137  0.0130  0.2267  1524.4816  0.169827 -440.287644 -440.277683 -440.276739 -440.323848  35.123 -1876.873144 -1888.397347 -1899.659251 -1743.086970
99309    gdb_99310                 COC(=O)COC1CC1       4.17724    0.846050    0.769830   2.2775   72.92 -0.2462  0.0125  0.2587  1524.2408  0.156889 -460.162841 -460.153026 -460.152082 -460.199089  34.147 -1810.829077 -1821.556343 -1832.225251 -1683.808077
99310    gdb_99311                 COC(=O)NCC1CC1       5.32948    0.663760    0.619000   2.3144   77.96 -0.2468  0.0648  0.3116  1835.4368  0.170299 -440.314017 -440.303894 -440.302950 -440.351034  35.126 -1893.422439 -1904.844985 -1916.106889 -1760.146430
99311    gdb_99312                 COC(=O)NCC1CN1       5.54305    0.661870    0.617540   1.4509   74.51 -0.2525  0.0571  0.3096  1808.1165  0.159074 -456.353123 -456.343152 -456.342208 -456.390109  34.135 -1769.357634 -1779.986382 -1790.655290 -1642.439547
99312    gdb_99313                 COC(=O)NCC1CO1       5.48184    0.676770    0.631990   0.7581   70.85 -0.2522  0.0585  0.3108  1754.1948  0.146313 -476.236241 -476.226376 -476.225432 -476.273220  33.351 -1708.284066 -1718.090777 -1728.166689 -1588.099150
99313    gdb_99314                 C1CC1COC(=O)CN       5.37260    0.652130    0.610300   2.0589   76.76 -0.2436  0.0182  0.2619  1851.8437  0.170135 -440.298589 -440.288401 -440.287457 -440.336049  35.280 -1883.741230 -1895.122988 -1906.384892 -1750.743207
99314    gdb_99315                 NCC(=O)OCC1CN1       4.10374    0.836340    0.762610   2.2296   72.48 -0.2440  0.0068  0.2507  1528.8414  0.159536 -456.339679 -456.329980 -456.329036 -456.375630  33.999 -1760.921403 -1771.720833 -1782.389741 -1633.353844
99315    gdb_99316                 NCC(=O)OCC1CO1       5.70448    0.648610    0.607410   2.2207   69.91 -0.2475  0.0120  0.2595  1807.0287  0.146018 -476.218575 -476.208645 -476.207700 -476.255816  33.566 -1697.198492 -1706.964415 -1717.039699 -1577.177983
99316    gdb_99317                 C1CC1CCC(=O)CO       5.66843    0.583240    0.556660   3.0285   79.91 -0.2635 -0.0232  0.2402  1998.8993  0.180408 -424.231570 -424.221431 -424.220487 -424.268750  36.046 -1990.290376 -2002.592062 -2014.446962 -1850.739277
99317    gdb_99318                 OCC(=O)CCC1CO1       5.69119    0.596250    0.561510   2.5763   72.96 -0.2682 -0.0269  0.2414  1920.7951  0.156438 -460.154254 -460.144336 -460.143392 -460.191501  34.310 -1805.440657 -1816.103290 -1826.772198 -1679.046539
99318    gdb_99319                 C1CN1CCC(=O)CO       5.89006    0.603830    0.571690   2.7566   76.95 -0.2410 -0.0258  0.2152  1922.5483  0.168711 -440.264981 -440.255052 -440.254108 -440.301722  34.964 -1862.651907 -1874.196191 -1885.458095 -1729.202706
99319    gdb_99320                 C1CC1OCC(=O)CO       4.04116    0.729690    0.652710   3.7300   73.27 -0.2634 -0.0274  0.2361  1705.2921  0.156079 -460.144879 -460.135068 -460.134124 -460.181530  34.619 -1799.557760 -1810.287536 -1820.956444 -1672.789647
99320    gdb_99321                 C1CC1CNC(=O)CO       5.40649    0.632710    0.590250   4.5045   77.78 -0.2529  0.0236  0.2765  1879.3180  0.170325 -440.301121 -440.291234 -440.290290 -440.337782  35.186 -1885.330083 -1896.900721 -1908.162625 -1751.830680
99321    gdb_99322                 OCC(=O)NCC1CN1       5.65791    0.629860    0.587210   3.5637   74.32 -0.2579  0.0175  0.2754  1854.4979  0.159059 -456.339893 -456.330128 -456.329184 -456.376718  34.234 -1761.055690 -1771.813705 -1782.482613 -1634.036574
99322    gdb_99323                 OCC(=O)NCC1CO1       5.47911    0.650260    0.607060   3.6814   70.69 -0.2573  0.0177  0.2750  1785.7526  0.146360 -476.223169 -476.213547 -476.212603 -476.259651  33.417 -1700.081268 -1710.040464 -1720.116376 -1579.584480
99323    gdb_99324                 C1CC1COC(=O)CO       4.16644    0.798320    0.742520   3.0048   72.54 -0.2680  0.0056  0.2736  1564.1808  0.157945 -460.178574 -460.168985 -460.168041 -460.214299  34.016 -1820.701676 -1831.570759 -1842.239667 -1693.352489
99324    gdb_99325                 OCC(=O)OCC1CN1       4.18026    0.840740    0.764920   3.2670   69.25 -0.2525 -0.0038  0.2487  1494.3159  0.146851 -476.218654 -476.209288 -476.208344 -476.253982  32.956 -1697.248065 -1707.367903 -1717.443815 -1576.027132
99325    gdb_99326                 OCC(=O)OCC1CO1       5.92848    0.649210    0.608130   3.2666   66.57 -0.2716  0.0008  0.2724  1770.1989  0.133412 -496.097784 -496.088237 -496.087293 -496.134263  32.475 -1633.671991 -1642.789697 -1652.272613 -1519.910884
99326    gdb_99327                  CCC(=O)COC=NC       3.02329    0.735480    0.643790   1.3600   80.38 -0.2437 -0.0224  0.2212  1802.4861  0.166771 -440.298338 -440.287416 -440.286472 -440.336795  36.939 -1883.583725 -1894.504892 -1905.766796 -1751.211329
99327    gdb_99328                  CN=COCC(=O)CO       4.64925    0.664540    0.602220   5.0804   74.58 -0.2401 -0.0278  0.2123  1830.7752  0.143349 -476.210234 -476.199680 -476.198736 -476.247208  35.561 -1691.964439 -1701.338796 -1711.414708 -1571.776386
99328    gdb_99329                  CNC(=O)COC=NC       2.99542    0.780560    0.676890   1.7817   77.55 -0.2437  0.0117  0.2554  1711.1598  0.157083 -456.368846 -456.358201 -456.357257 -456.406440  35.829 -1779.223958 -1789.429765 -1800.098673 -1652.687396
99329    gdb_99330                  CN=COCC(=O)OC       4.77308    0.690540    0.628350   4.0126   74.15 -0.2479 -0.0009  0.2470  1784.9130  0.144365 -476.240625 -476.230190 -476.229246 -476.277665  34.690 -1711.035065 -1720.484096 -1730.560008 -1590.888427
99330    gdb_99331                  CCC(=O)CCCC#C       6.59804    0.527840    0.496140   2.7847   85.88 -0.2456 -0.0107  0.2349  2202.6739  0.178416 -387.088080 -387.076914 -387.075970 -387.126522  38.599 -2036.924962 -2048.582824 -2060.437724 -1898.421803
99331    gdb_99332                  CCC(=O)CCCC#N       6.69900    0.525350    0.494510   5.7591   80.83 -0.2563 -0.0207  0.2356  2168.2015  0.168266 -403.196515 -403.185744 -403.184800 -403.234658  36.455 -1956.364729 -1967.381277 -1978.643181 -1824.051319
99332    gdb_99333                  CCC(=O)CNCC#N       5.26151    0.630160    0.595390   5.8920   77.12 -0.2436 -0.0287  0.2149  1858.4921  0.157209 -419.229464 -419.218979 -419.218035 -419.266881  35.647 -1828.436352 -1838.743187 -1849.412095 -1702.044744
99333    gdb_99334                  CCC(=O)COCC#C       6.55364    0.577560    0.538310   3.5801   79.88 -0.2474 -0.0124  0.2350  2029.2849  0.154065 -422.992245 -422.981334 -422.980390 -423.030447  36.864 -1840.454404 -1850.494548 -1861.163456 -1714.915581
99334    gdb_99335                  CCC(=O)COCC#N       6.61298    0.576330    0.537490   6.4553   74.81 -0.2591 -0.0236  0.2355  1994.9295  0.143790 -439.097266 -439.086709 -439.085764 -439.135470  34.819 -1757.751855 -1767.124957 -1777.200242 -1638.591661
99335    gdb_99336                  CCC(=O)NCCC#C       5.27077    0.621250    0.597150   3.5066   83.19 -0.2462  0.0273  0.2735  1902.5135  0.168421 -403.156826 -403.145959 -403.145015 -403.194507  37.849 -1931.459524 -1942.415831 -1953.677735 -1798.856205
99336    gdb_99337                  CCC(=O)NCCC#N       5.39841    0.625290    0.595760   5.8533   77.96 -0.2606  0.0142  0.2747  1861.0719  0.158101 -419.265127 -419.254625 -419.253681 -419.302568  35.795 -1850.815205 -1861.111373 -1871.780281 -1724.438658
99337    gdb_99338                  CCC(=O)OCCC#C       7.13877    0.573400    0.537800   1.7960   79.14 -0.2695  0.0147  0.2842  2026.6000  0.155653 -423.036330 -423.025637 -423.024693 -423.074254  36.452 -1868.118138 -1878.295079 -1888.963987 -1742.404868
99338    gdb_99339                  CCC(=O)OCCC#N       7.24497    0.570230    0.535610   4.5056   74.16 -0.2837  0.0025  0.2861  1994.7509  0.145355 -439.143176 -439.132857 -439.131913 -439.180851  34.388 -1786.560794 -1796.083243 -1806.159155 -1667.068647
99339    gdb_99340                  CNC(=O)CCCC#C       6.06273    0.542540    0.519160   3.7718   83.75 -0.2462  0.0307  0.2769  2111.4169  0.168340 -403.153812 -403.142820 -403.141876 -403.191836  37.766 -1929.568212 -1940.446081 -1951.707985 -1797.180128
99340    gdb_99341                  CNC(=O)CCCC#N       6.30353    0.539130    0.514820   6.7088   78.63 -0.2567  0.0191  0.2757  2081.9846  0.158183 -419.262392 -419.251787 -419.250843 -419.300182  35.624 -1849.098968 -1859.330502 -1869.999410 -1722.941421
99341    gdb_99342                  CNC(=O)CNCC#N       5.24787    0.650240    0.617180   7.2131   74.76 -0.2458  0.0156  0.2614  1780.1594  0.147049 -435.296263 -435.285896 -435.284952 -435.333494  34.874 -1721.749154 -1731.240855 -1741.316767 -1601.618204
99342    gdb_99343                  CNC(=O)COCC#C       3.59115    0.718140    0.605280   3.1064   76.72 -0.2456  0.0195  0.2651  1782.2825  0.144387 -439.066438 -439.055772 -439.054828 -439.104034  35.880 -1738.407008 -1747.711711 -1757.787623 -1618.865288
99343    gdb_99344                  CNC(=O)COCC#N       3.62013    0.714920    0.603820   0.7036   71.87 -0.2569 -0.0041  0.2528  1752.9692  0.134072 -455.171001 -455.160687 -455.159743 -455.208410  33.881 -1655.417060 -1664.053467 -1673.536383 -1542.135370
99344    gdb_99345                  CNC(=O)NCCC#C       6.13325    0.627050    0.594520   4.0600   80.24 -0.2418  0.0561  0.2979  1863.4157  0.157303 -419.212149 -419.201224 -419.200280 -419.249434  37.545 -1817.571033 -1827.601765 -1838.270673 -1691.096594
99345    gdb_99346                  CNC(=O)NCCC#N       6.13525    0.631650    0.596640   6.8666   75.16 -0.2556  0.0377  0.2933  1817.9805  0.147148 -435.320994 -435.310499 -435.309554 -435.357859  35.396 -1737.268079 -1746.679459 -1756.754744 -1616.907460
99346    gdb_99347                  CNC(=O)OCCC#C       7.37623    0.584570    0.547190   2.6731   76.44 -0.2532  0.0500  0.3032  1967.9388  0.144908 -439.095186 -439.084451 -439.083507 -439.133385  35.922 -1756.446637 -1765.708042 -1775.783954 -1637.283305
99347    gdb_99348                  CNC(=O)OCCC#N       7.48515    0.581460    0.545050   5.6768   71.44 -0.2637  0.0279  0.2915  1935.8547  0.134649 -455.202302 -455.191949 -455.191005 -455.240244  33.842 -1675.058719 -1683.670653 -1693.153569 -1562.111492
99348    gdb_99349                  COC(=O)CCCC#C       6.96989    0.545810    0.512550   2.0957   78.92 -0.2612  0.0142  0.2755  2086.9154  0.155838 -423.031709 -423.020999 -423.020055 -423.069524  36.413 -1865.218419 -1875.384693 -1886.053601 -1739.436750
99349    gdb_99350                  COC(=O)CCCC#N       7.07884    0.543170    0.510810   5.3904   73.88 -0.2826  0.0043  0.2868  2052.7602  0.145700 -439.139984 -439.129668 -439.128724 -439.177505  34.268 -1784.557785 -1794.082116 -1804.158028 -1664.969002
99350    gdb_99351                  COC(=O)CNCC#C       5.24442    0.664550    0.627030   2.1296   75.41 -0.2334  0.0091  0.2425  1766.7649  0.144869 -439.065511 -439.055094 -439.054150 -439.102472  35.584 -1737.825307 -1747.286260 -1757.362172 -1617.885119
99351    gdb_99352                  COC(=O)CNCC#N       5.59477    0.654230    0.617700   5.6935   70.34 -0.2539 -0.0030  0.2510  1748.5718  0.134661 -455.172837 -455.162810 -455.161866 -455.209542  33.486 -1656.569167 -1665.385668 -1674.868584 -1542.845711
99352    gdb_99353                  COC(=O)COCC#C       6.93587    0.598890    0.557050   2.7682   72.83 -0.2630  0.0123  0.2754  1917.1673  0.131461 -458.935484 -458.924987 -458.924042 -458.972981  34.733 -1668.503133 -1677.025333 -1686.507621 -1555.636854
99353    gdb_99354                  COC(=O)COCC#N       7.00368    0.597400    0.556210   5.9647   67.80 -0.2860  0.0012  0.2872  1883.1572  0.121202 -475.040349 -475.030215 -475.029271 -475.077700  32.685 -1585.702693 -1593.563498 -1602.453418 -1479.122172
99354    gdb_99355                  COC(=O)NCCC#C       6.10169    0.630060    0.603730   2.4493   76.01 -0.2500  0.0478  0.2978  1825.9759  0.145217 -439.093891 -439.083339 -439.082395 -439.131134  35.896 -1755.634013 -1765.010252 -1775.086164 -1635.870782
99355    gdb_99356                  COC(=O)NCCC#N       6.18505    0.637250    0.605220   5.2865   70.85 -0.2711  0.0310  0.3021  1777.6531  0.134938 -455.201939 -455.191737 -455.190792 -455.238853  33.877 -1674.830934 -1683.537621 -1693.019910 -1561.238627
99356    gdb_99357                  C#CCCOC(=O)CN       7.22692    0.569890    0.534910   1.3308   75.39 -0.2485  0.0109  0.2594  1993.9462  0.145039 -439.078160 -439.067527 -439.066582 -439.116079  35.935 -1745.762668 -1755.088080 -1765.163364 -1626.423634
99357    gdb_99358                C(COC(=O)CN)C#N       7.33140    0.566670    0.532650   3.0891   70.48 -0.2569 -0.0013  0.2556  1962.3666  0.134730 -455.184764 -455.174515 -455.173571 -455.222345  33.885 -1664.053467 -1672.730661 -1682.213577 -1550.879708
99358    gdb_99359                  C#CCCCC(=O)CO       6.75753    0.524080    0.493920   4.0823   79.01 -0.2470 -0.0123  0.2348  2134.8433  0.154761 -423.001314 -422.990422 -422.989478 -423.039239  37.313 -1846.145283 -1856.197350 -1866.866258 -1720.432640
99359    gdb_99360                C(CC#N)CC(=O)CO       6.88244    0.521530    0.491990   6.8236   73.96 -0.2580 -0.0225  0.2355  2100.9164  0.144579 -439.109566 -439.099050 -439.098106 -439.147356  35.179 -1765.470216 -1774.869046 -1784.944958 -1646.050233
99360    gdb_99361                  C#CCNCC(=O)CO       6.48386    0.566880    0.529610   2.4988   76.20 -0.2390 -0.0332  0.2058  1992.5457  0.144113 -439.044208 -439.033918 -439.032974 -439.080739  35.825 -1724.457483 -1733.998130 -1744.074042 -1604.247466
99361    gdb_99362                C(C#N)NCC(=O)CO       5.33313    0.631910    0.596100   3.9521   70.05 -0.2573 -0.0458  0.2115  1783.5761  0.134032 -455.150755 -455.140803 -455.139859 -455.187366  33.903 -1642.712513 -1651.576078 -1661.058994 -1528.930071
99362    gdb_99363                  C#CCOCC(=O)CO       6.75588    0.573040    0.535580   4.8607   73.00 -0.2490 -0.0150  0.2340  1964.5412  0.130451 -458.904571 -458.893960 -458.893016 -458.941936  35.585 -1649.104947 -1657.555611 -1667.038527 -1536.155837
99363    gdb_99364                C(C#N)OCC(=O)CO       6.82212    0.571600    0.534790   7.5640   67.96 -0.2609 -0.0266  0.2343  1930.3295  0.120162 -475.009342 -474.999086 -474.998142 -475.046589  33.547 -1566.245521 -1574.029770 -1582.919690 -1459.599739
99364    gdb_99365                  C#CCCNC(=O)CO       6.31401    0.600290    0.575570   4.6635   76.14 -0.2481  0.0221  0.2701  1878.9764  0.144460 -439.068786 -439.057958 -439.057013 -439.106896  36.760 -1739.880399 -1749.083446 -1759.158731 -1620.661219
99365    gdb_99366                C(CNC(=O)CO)C#N       5.90726    0.618380    0.585960   4.4601   70.67 -0.2713  0.0001  0.2714  1806.6376  0.134906 -455.187548 -455.177575 -455.176631 -455.224063  33.990 -1665.800452 -1674.650839 -1684.133755 -1551.957769
99366    gdb_99367                  C#CCCOC(=O)CO       7.33173    0.570530    0.534610   3.1489   72.09 -0.2708  0.0131  0.2838  1961.7449  0.131978 -458.949234 -458.938741 -458.937797 -458.986869  35.229 -1677.131382 -1685.656091 -1695.139007 -1564.351699
99367    gdb_99368                C(COC(=O)CO)C#N       7.44200    0.567390    0.532430   5.4801   67.15 -0.2862  0.0007  0.2868  1929.7748  0.121651 -475.055850 -475.045721 -475.044777 -475.093269  33.175 -1595.429710 -1603.293653 -1612.183573 -1488.891859
99368    gdb_99369                  CCC(=O)CCCC=O       6.74573    0.493130    0.471470   3.8144   81.10 -0.2457 -0.0221  0.2236  2293.7967  0.178290 -424.265887 -424.254718 -424.253774 -424.304938  37.383 -2011.824602 -2023.479954 -2035.334854 -1873.447572
99369    gdb_99370                  CCC(=O)CCNC=O       4.17933    0.651390    0.600830   3.2237   76.99 -0.2436 -0.0114  0.2322  1872.8517  0.168335 -440.338616 -440.327774 -440.326830 -440.376838  36.604 -1908.858533 -1919.829900 -1931.091804 -1776.338672
99370    gdb_99371                  CCC(=O)CCOC=N       7.74380    0.517110    0.490580   1.9213   79.26 -0.2552 -0.0198  0.2354  2209.9197  0.167541 -440.306509 -440.295452 -440.294508 -440.345692  36.454 -1888.711101 -1899.547554 -1910.809458 -1756.794277
99371    gdb_99372                  CCC(=O)CCOC=O       6.54897    0.529120    0.508350   3.7154   74.41 -0.2598 -0.0255  0.2343  2121.9959  0.155528 -460.209663 -460.198990 -460.198046 -460.248311  35.326 -1840.210303 -1850.399167 -1861.068075 -1714.695325
99372    gdb_99373                  CCC(=O)CNCC=O       2.85800    0.750890    0.685410   2.7895   76.25 -0.2348 -0.0283  0.2066  1713.3669  0.167683 -440.299169 -440.288451 -440.287506 -440.337646  36.403 -1884.105185 -1895.154364 -1906.415640 -1751.745339
99373    gdb_99374                  CCC(=O)COCC=O       7.44450    0.529660    0.500600   4.2517   74.29 -0.2513 -0.0310  0.2203  2141.5822  0.153692 -460.173803 -460.162735 -460.161791 -460.213600  35.910 -1817.707830 -1827.648828 -1838.317736 -1692.913860
99374    gdb_99375                  CCC(=O)NCCC=O       5.93572    0.575660    0.554080   3.7207   78.31 -0.2470 -0.0248  0.2222  1998.0885  0.168343 -440.333607 -440.322745 -440.321800 -440.371998  36.613 -1905.715340 -1916.674157 -1927.935434 -1773.301528
99375    gdb_99376                  CCC(=O)OCCC=O       7.14515    0.534810    0.508890   2.7210   74.41 -0.2600 -0.0327  0.2273  2116.6814  0.155448 -460.212385 -460.201667 -460.200723 -460.251073  35.309 -1841.918383 -1852.079008 -1862.747916 -1716.428505
99376    gdb_99377                  CNC(=O)CCCC=O       6.30185    0.506820    0.489070   4.4591   78.89 -0.2464 -0.0204  0.2260  2205.0241  0.168253 -440.331836 -440.320823 -440.319879 -440.370564  36.546 -1904.604022 -1915.468085 -1926.729989 -1772.401681
99377    gdb_99378                  CNC(=O)CCNC=O       3.95270    0.691500    0.612930   1.8283   74.69 -0.2462  0.0262  0.2724  1793.8195  0.158393 -456.405156 -456.394487 -456.393543 -456.443139  35.693 -1802.008810 -1812.199556 -1822.868464 -1675.716349
99378    gdb_99379                  CNC(=O)CCOC=N       7.84335    0.529720    0.502540   2.9408   76.98 -0.2555  0.0219  0.2774  2134.7865  0.157378 -456.372712 -456.361770 -456.360825 -456.411899  35.661 -1781.649908 -1791.669344 -1802.337625 -1656.112968
99379    gdb_99380                  CNC(=O)CCOC=O       6.94466    0.542550    0.520880   4.9080   72.12 -0.2609  0.0087  0.2696  2045.4868  0.145429 -476.276092 -476.265546 -476.264602 -476.314521  34.506 -1733.290927 -1742.670304 -1752.746216 -1614.015899
99380    gdb_99381                  CNC(=O)CNCC=O       4.34308    0.628220    0.597340   5.5547   74.60 -0.2367 -0.0204  0.2164  1867.1090  0.157001 -456.368457 -456.357662 -456.356718 -456.406606  35.885 -1778.979857 -1789.091537 -1799.760445 -1652.791563
99381    gdb_99382                  CNC(=O)COCC=O       4.30186    0.645240    0.596060   3.3800   71.19 -0.2515 -0.0423  0.2092  1831.6639  0.144271 -476.245105 -476.234540 -476.233596 -476.283270  34.865 -1713.846306 -1723.213760 -1733.289672 -1594.405615
99382    gdb_99383                  CNC(=O)NCCC=O       5.57054    0.599930    0.577680   4.5591   75.43 -0.2407 -0.0210  0.2197  1906.8013  0.157440 -456.389590 -456.378808 -456.377864 -456.427399  36.094 -1792.241005 -1802.360843 -1813.029751 -1665.839357
99383    gdb_99384                  CNC(=O)OCCC=O       7.37553    0.544730    0.517050   3.7564   71.67 -0.2574 -0.0298  0.2276  2056.9445  0.144732 -476.271420 -476.260680 -476.259736 -476.310017  34.771 -1730.359205 -1739.616845 -1749.692757 -1611.189598
99384    gdb_99385                  COC(=O)CCCC=O       7.08254    0.509200    0.486480   3.5928   74.17 -0.2514 -0.0224  0.2290  2175.3026  0.155704 -460.209432 -460.198701 -460.197757 -460.247956  35.205 -1840.065348 -1850.217817 -1860.886725 -1714.472560
99385    gdb_99386                  COC(=O)CCNC=O       4.32256    0.675000    0.628590   3.3000   70.22 -0.2546  0.0135  0.2681  1764.5362  0.145714 -476.281802 -476.271381 -476.270437 -476.319627  34.435 -1736.874003 -1746.331819 -1756.407731 -1617.219960
99386    gdb_99387                  COC(=O)CCOC=N       8.15028    0.535550    0.507280   2.6630   72.46 -0.2632  0.0054  0.2686  2091.4689  0.144998 -476.249627 -476.239039 -476.238095 -476.288155  34.252 -1716.683901 -1726.036923 -1736.112835 -1597.470997
99387    gdb_99388                  COC(=O)CCOC=O       6.84822    0.549440    0.526620   4.1456   67.59 -0.2812 -0.0006  0.2806  2003.3496  0.132939 -496.152797 -496.142569 -496.141625 -496.190848  33.146 -1668.193143 -1676.883516 -1686.366432 -1555.418481
99388    gdb_99389                  COC(=O)CNCC=O       4.73113    0.629360    0.593910   4.0630   70.25 -0.2437 -0.0241  0.2196  1840.4347  0.144622 -476.245277 -476.234817 -476.233873 -476.282951  34.501 -1713.954237 -1723.387580 -1733.463492 -1594.205440
99389    gdb_99390                  COC(=O)COCC=O       7.86350    0.547940    0.517220   3.9508   67.40 -0.2602 -0.0313  0.2289  2026.0994  0.131178 -496.116882 -496.106308 -496.105364 -496.155010  33.745 -1645.656158 -1654.129412 -1663.612328 -1532.929813
99390    gdb_99391                  COC(=O)NCCC=O       5.73829    0.600040    0.579400   3.0878   71.10 -0.2482 -0.0262  0.2220  1879.5576  0.145159 -476.270445 -476.259892 -476.258948 -476.308417  34.659 -1729.747384 -1739.122368 -1749.198280 -1610.185584
99391    gdb_99392                C(CC=O)CC(=O)CO       6.95418    0.491430    0.470200   2.3921   74.02 -0.2557 -0.0343  0.2213  2214.5940  0.155136 -460.188674 -460.178027 -460.177083 -460.227490  35.564 -1827.039517 -1837.244696 -1847.913604 -1701.629960
99392    gdb_99393                C(CNC=O)C(=O)CO       4.14916    0.656730    0.595490   3.0180   70.09 -0.2457 -0.0135  0.2322  1802.4960  0.144775 -476.252048 -476.241494 -476.240550 -476.289760  35.300 -1718.203101 -1727.577458 -1737.653370 -1598.478149
99393    gdb_99394                  OCC(=O)CCOC=N       7.98030    0.513870    0.487150   2.1632   72.32 -0.2570 -0.0215  0.2356  2141.7445  0.143860 -476.219720 -476.208870 -476.207926 -476.259025  35.189 -1697.916990 -1707.105604 -1717.181516 -1579.191659
99394    gdb_99395                C(COC=O)C(=O)CO       6.76169    0.525630    0.504460   4.1523   67.54 -0.2617 -0.0273  0.2344  2055.2702  0.131841 -496.122798 -496.112360 -496.111416 -496.161085  34.061 -1649.368501 -1657.927096 -1667.410012 -1536.741931
99395    gdb_99396                C(C=O)NCC(=O)CO       4.63257    0.604470    0.570090   3.2849   70.01 -0.2474 -0.0382  0.2092  1884.0636  0.144061 -476.223680 -476.213336 -476.212392 -476.261142  34.873 -1700.401925 -1709.908059 -1719.983971 -1580.520096
99396    gdb_99397                C(C=O)OCC(=O)CO       3.21139    0.712810    0.632380   2.3906   66.28 -0.2689 -0.0457  0.2232  1703.9156  0.131007 -496.096902 -496.086659 -496.085715 -496.134585  34.071 -1633.118528 -1641.799487 -1651.282403 -1520.112942
99397    gdb_99398                C(CNC(=O)CO)C=O       5.71603    0.577680    0.555160   2.7963   70.95 -0.2557 -0.0331  0.2227  1922.2637  0.145073 -476.256666 -476.246285 -476.245340 -476.294569  34.821 -1721.100937 -1730.583853 -1740.659138 -1601.495839
99398    gdb_99399                C(COC(=O)CO)C=O       7.46818    0.532240    0.506600   1.5265   67.35 -0.2678 -0.0401  0.2277  2044.1530  0.132273 -496.133025 -496.122779 -496.121835 -496.170665  33.687 -1655.786035 -1664.465112 -1673.948028 -1542.753467
99399    gdb_99400                CC(C)N=C(C#N)NC       1.89740    1.176420    0.866810   2.8984   86.47 -0.2395 -0.0363  0.2032  1451.6579  0.168655 -399.351704 -399.340713 -399.339769 -399.388412  38.267 -1892.872113 -1903.749982 -1915.011886 -1759.298038
99400    gdb_99401               CNC(=NC)C(=O)C#C       2.06717    1.438500    0.857320   2.5394   82.45 -0.2293 -0.0717  0.1575  1321.4888  0.132382 -417.975453 -417.964882 -417.963938 -418.012232  36.156 -1669.384783 -1677.860547 -1687.343463 -1555.963786
99401    gdb_99402               CNC(=NC)C(=O)C#N       2.06196    1.455030    0.862270   6.3365   77.32 -0.2492 -0.0981  0.1511  1293.0288  0.121806 -434.077249 -434.066946 -434.066002 -434.113691  34.367 -1584.658518 -1592.413274 -1601.303194 -1477.403425
99402    gdb_99403               CNC(=NC)C(=O)C=O       2.09129    1.340330    0.837620   5.6286   76.20 -0.2338 -0.0830  0.1508  1345.1729  0.132330 -455.148323 -455.137720 -455.136776 -455.185448  35.206 -1641.186411 -1649.641467 -1659.124383 -1527.726509
99403    gdb_99404                CNC(=NC)C(O)C#N       1.90259    1.371420    0.935930   1.7581   76.99 -0.2347 -0.0187  0.2160  1303.4346  0.145457 -435.263880 -435.253107 -435.252163 -435.300920  36.631 -1701.428530 -1710.665463 -1720.741375 -1581.177725
99404    gdb_99405                CCC(=NC)N(C)C=O       1.75440    1.417500    0.986470   2.2735   83.31 -0.2509 -0.0090  0.2419  1330.5239  0.180479 -420.433100 -420.422382 -420.421437 -420.469072  37.646 -1955.877155 -1967.814886 -1979.669158 -1815.207834
99405    gdb_99406                CN=C(CO)N(C)C=O       1.78323    1.487250    0.905340   3.0213   76.83 -0.2525 -0.0269  0.2256  1313.2374  0.157416 -456.351427 -456.341000 -456.340055 -456.387394  36.170 -1768.293379 -1778.635982 -1789.304263 -1640.735860
99406    gdb_99407                CN=C(N(C)C=O)OC       2.15514    1.301980    0.890940   2.6072   76.86 -0.2481 -0.0005  0.2476  1337.8540  0.157140 -456.364665 -456.354187 -456.353242 -456.400477  35.917 -1776.600343 -1786.910944 -1797.579224 -1648.945560
99407    gdb_99408                 COC(=NC)N1CC1C       2.09283    1.386570    1.080570   2.4506   82.99 -0.2248  0.0392  0.2640  1263.6898  0.180226 -420.381867 -420.371289 -420.370345 -420.418127  36.930 -1923.727986 -1935.753568 -1947.608468 -1783.239388
99408    gdb_99409                CNC(=NC1CC1)C#N       2.13050    1.185370    0.815090   2.9065   85.96 -0.2256 -0.0370  0.1886  1422.7086  0.146773 -398.127387 -398.117665 -398.116721 -398.162570  34.404 -1752.453797 -1762.350869 -1772.426781 -1631.293732
99409    gdb_99410                 CNC(=NCC#C)C#N       2.13473    1.099910    0.786120   3.1041   81.26 -0.2470 -0.0443  0.2026  1437.3998  0.121745 -396.898851 -396.888618 -396.887674 -396.935119  34.998 -1609.388020 -1617.187329 -1626.077249 -1502.279764
99410    gdb_99411                 CNC(=NCC#N)C#N       2.13196    1.108910    0.787980   5.5353   76.15 -0.2627 -0.0592  0.2035  1406.0302  0.111268 -413.006381 -412.996340 -412.995396 -413.043013  33.046 -1528.259891 -1535.290502 -1543.587426 -1427.757423
99411    gdb_99412                 CNC(=NCC=O)C#N       2.25482    0.981170    0.710690   5.1645   76.45 -0.2436 -0.0510  0.1926  1525.3536  0.121261 -434.080435 -434.070085 -434.069141 -434.117511  34.045 -1586.657762 -1594.383025 -1603.272945 -1479.800509
99412    gdb_99413               CCC(C#C)(C#C)C#C       1.68505    1.439570    1.270040   0.5305   85.70 -0.2646  0.0247  0.2893  1183.1351  0.130540 -347.439865 -347.429537 -347.428593 -347.474541  38.164 -1767.525308 -1776.155439 -1785.638355 -1653.656897
99413    gdb_99414               CCC(C#C)(C#C)C#N       1.67746    1.454440    1.280190   3.8511   80.42 -0.2863  0.0047  0.2910  1158.1813  0.120188 -363.545470 -363.535464 -363.534520 -363.580074  36.068 -1685.189225 -1693.132234 -1702.022154 -1577.653007
99414    gdb_99415               CCC(C#C)(C#N)C#N       1.73749    1.449470    1.278880   4.2738   75.50 -0.3090 -0.0167  0.2923  1133.8984  0.109747 -379.648071 -379.638397 -379.637452 -379.682538  34.064 -1600.968104 -1608.230266 -1616.526562 -1499.723292
99415    gdb_99416               CCC(C#N)(C#N)C#N       1.72931    1.460800    1.290740   3.9936   70.53 -0.3621 -0.0386  0.3235  1109.9099  0.099164 -395.746657 -395.737282 -395.736338 -395.780995  32.202 -1514.227535 -1520.788142 -1528.492070 -1419.279148
99416    gdb_99417               CNC(C#C)(C#C)C#C       1.70210    1.480520    1.304840   0.8975   82.71 -0.2403  0.0066  0.2469  1147.6462  0.119169 -363.471295 -363.461097 -363.460152 -363.505853  37.454 -1638.643745 -1646.466272 -1655.355564 -1531.078662
99417    gdb_99418               CNC(C#C)(C#C)C#N       1.69341    1.494860    1.316160   4.1372   77.42 -0.2588 -0.0143  0.2445  1123.3490  0.108872 -379.575737 -379.565885 -379.564940 -379.610171  35.341 -1555.577868 -1562.728333 -1571.024630 -1454.312348
99418    gdb_99419               CNC(C#C)(C#N)C#N       1.75099    1.492600    1.313330   4.0804   72.54 -0.2798 -0.0339  0.2460  1099.2114  0.098275 -395.678495 -395.668926 -395.667982 -395.712832  33.485 -1471.455267 -1477.894137 -1485.598065 -1376.506252
99419    gdb_99420               CNC(C#N)(C#N)C#N       1.74243    1.502230    1.326070   3.9021   67.53 -0.3004 -0.0580  0.2424  1076.1440  0.087665 -411.775653 -411.766377 -411.765432 -411.809862  31.653 -1383.818615 -1389.552165 -1396.662469 -1295.166653
99420    gdb_99421               COC(C#C)(C#C)C#C       1.71525    1.515010    1.326890   1.2203   79.41 -0.2695 -0.0099  0.2596  1120.4804  0.106373 -383.346839 -383.336778 -383.335834 -383.381359  36.459 -1572.817423 -1579.837366 -1588.134290 -1471.966059
99421    gdb_99422               COC(C#C)(C#C)C#N       1.70415    1.528720    1.339900   4.7441   74.06 -0.2903 -0.0312  0.2591  1096.7420  0.096048 -399.450284 -399.440563 -399.439618 -399.484686  34.369 -1489.125920 -1495.470036 -1503.173337 -1394.577884
99422    gdb_99423               COC(C#C)(C#N)C#N       1.76748    1.527030    1.334830   2.8937   69.32 -0.3166 -0.0518  0.2648  1072.1786  0.085405 -415.551290 -415.541839 -415.540894 -415.585597  32.547 -1403.903923 -1409.528286 -1416.638591 -1315.673647
99423    gdb_99424               COC(C#N)(C#N)C#N       1.75606    1.535330    1.348490   3.5093   64.19 -0.3438 -0.0765  0.2673  1050.0694  0.074774 -431.647153 -431.637986 -431.637042 -431.681345  30.739 -1315.454647 -1320.368042 -1326.885978 -1233.529582
99424    gdb_99425               C#CC(CN)(C#C)C#N       1.68857    1.475400    1.288090   3.9759   77.00 -0.2566  0.0061  0.2627  1129.9976  0.109313 -379.585916 -379.575956 -379.575011 -379.620472  35.689 -1561.965282 -1569.047976 -1577.344273 -1460.776319
99425    gdb_99426               C#CC(CN)(C#N)C#N       1.74761    1.475340    1.282020   5.2186   72.14 -0.2716 -0.0123  0.2592  1106.4282  0.098660 -395.689821 -395.680047 -395.679103 -395.724509  33.938 -1478.562434 -1484.872664 -1492.576592 -1383.833675
99426    gdb_99427             C(C(C#N)(C#N)C#N)N       1.73460    1.486000    1.289770   5.1074   67.37 -0.2876 -0.0335  0.2542  1084.6997  0.087601 -411.789216 -411.779414 -411.778470 -411.825845  32.493 -1392.329519 -1397.732999 -1404.843931 -1305.196130
99427    gdb_99428               C#CC(CO)(C#C)C#C       1.69512    1.470110    1.293700   1.7457   78.53 -0.2620  0.0253  0.2873  1132.0228  0.106555 -383.357212 -383.346813 -383.345869 -383.392367  37.099 -1579.326574 -1586.134419 -1594.431343 -1478.873678
99428    gdb_99429               C#CC(CO)(C#C)C#N       1.69009    1.487090    1.303850   3.5534   73.45 -0.2818  0.0047  0.2866  1106.6594  0.096186 -399.462193 -399.452123 -399.451179 -399.497270  35.007 -1496.598925 -1502.724040 -1510.427968 -1402.474457
99429    gdb_99430               C#CC(CO)(C#N)C#N       1.75259    1.488960    1.303720   5.6371   68.47 -0.3114 -0.0169  0.2945  1080.5644  0.085739 -415.565198 -415.555451 -415.554507 -415.600227  32.976 -1412.631318 -1418.069939 -1425.180871 -1324.854104
99430    gdb_99431             C(C(C#N)(C#N)C#N)O       1.74681    1.502810    1.315780   4.9482   63.68 -0.3303 -0.0400  0.2904  1056.2589  0.075131 -431.663040 -431.653592 -431.652647 -431.697943  31.123 -1325.423882 -1330.160948 -1336.678256 -1243.944976
99431    gdb_99432                 CCC(C#C)C#CC#C       3.17957    0.734210    0.614310   0.9730   97.35 -0.2452 -0.0165  0.2287  1781.0194  0.131971 -347.467543 -347.457312 -347.456368 -347.503124  36.846 -1784.893502 -1793.584502 -1803.067418 -1671.592987
99432    gdb_99433                 CCC(C#C)C#CC#N       3.16647    0.733390    0.613270   5.1080   89.78 -0.2816 -0.0433  0.2383  1748.0137  0.121884 -363.567585 -363.557760 -363.556816 -363.603032  34.479 -1699.066586 -1707.123174 -1716.013094 -1592.059359
99433    gdb_99434                 CCC(C#N)C#CC#C       3.28935    0.729990    0.615050   3.7035   91.92 -0.2604 -0.0325  0.2279  1756.6388  0.121767 -363.573808 -363.563966 -363.563022 -363.609201  34.686 -1702.971575 -1711.017495 -1719.907415 -1595.930462
99434    gdb_99435                 CCC(C#N)C#CC#N       3.27703    0.728290    0.613370   4.9405   84.39 -0.3040 -0.0604  0.2436  1725.2963  0.111528 -379.671670 -379.662196 -379.661252 -379.706936  32.474 -1615.776689 -1623.164353 -1631.461277 -1515.033257
99435    gdb_99436                 CNC(C#C)C#CC#N       3.21407    0.746570    0.623080   5.3296   86.40 -0.2558 -0.0489  0.2069  1706.3371  0.110702 -379.599128 -379.589435 -379.588491 -379.634439  33.710 -1570.255931 -1577.506170 -1585.803094 -1469.540737
99436    gdb_99437                 CNC(C#N)C#CC#C       3.36665    0.742700    0.625800   2.8296   88.75 -0.2595 -0.0387  0.2208  1712.7504  0.110482 -379.605600 -379.595860 -379.594916 -379.640880  33.998 -1574.317170 -1581.537916 -1589.834840 -1473.582522
99437    gdb_99438                 CNC(C#N)C#CC#N       3.32900    0.741080    0.623110   4.4954   81.06 -0.2764 -0.0661  0.2103  1683.8538  0.100206 -395.702815 -395.693428 -395.692484 -395.737994  31.827 -1486.716286 -1493.269362 -1500.973290 -1392.295634
99438    gdb_99439                 COC(C#C)C#CC#C       2.40653    0.891870    0.667920   1.1379   90.06 -0.2534 -0.0330  0.2204  1610.4678  0.107947 -383.373512 -383.363568 -383.362624 -383.408958  35.017 -1589.554971 -1596.648332 -1604.945256 -1489.284680
99439    gdb_99440                 COC(C#C)C#CC#N       3.26291    0.757370    0.629750   5.4917   82.89 -0.2889 -0.0573  0.2315  1672.6615  0.097784 -399.472234 -399.462669 -399.461724 -399.507509  32.755 -1502.899743 -1509.341750 -1517.045051 -1408.899522
99440    gdb_99441                 COC(C#N)C#CC#C       3.38501    0.754280    0.631750   3.1001   85.52 -0.2670 -0.0483  0.2187  1680.6168  0.097561 -399.477720 -399.468113 -399.467169 -399.512972  33.033 -1506.342257 -1512.757909 -1520.461837 -1412.327604
99441    gdb_99442                 COC(C#N)C#CC#N       3.36564    0.752280    0.629660   4.8194   77.61 -0.3090 -0.0754  0.2336  1650.6517  0.087256 -415.574166 -415.564902 -415.563958 -415.609314  30.899 -1418.258819 -1424.000526 -1431.111458 -1330.556278
99442    gdb_99443                 NCC(C#N)C#CC#C       3.39068    0.728890    0.616210   3.7349   88.11 -0.2572 -0.0329  0.2243  1721.5052  0.111117 -379.615824 -379.606112 -379.605168 -379.651042  34.132 -1580.732822 -1587.971138 -1596.268062 -1479.959269
99443    gdb_99444                 NCC(C#N)C#CC#N       3.37473    0.727050    0.614330   4.9057   80.72 -0.2737 -0.0607  0.2130  1690.6941  0.100813 -395.713656 -395.704294 -395.703350 -395.748769  31.976 -1493.519111 -1500.087875 -1507.791803 -1399.057043
99444    gdb_99445                 OCC(C#C)C#CC#C       3.37873    0.726980    0.615580   1.0110   90.03 -0.2487 -0.0227  0.2260  1719.0702  0.109023 -383.390139 -383.380366 -383.379422 -383.425247  35.123 -1599.988563 -1607.189228 -1615.486152 -1499.506174
99445    gdb_99446                 OCC(C#C)C#CC#N       3.35682    0.725980    0.614110   4.3334   82.67 -0.2808 -0.0498  0.2311  1687.1306  0.098804 -399.489432 -399.480029 -399.479084 -399.524438  32.867 -1513.691643 -1520.235306 -1527.938607 -1419.522622
99446    gdb_99447                 OCC(C#N)C#CC#C       3.45031    0.724780    0.616090   2.8972   84.59 -0.2638 -0.0380  0.2258  1695.8616  0.098625 -399.495334 -399.485880 -399.484936 -399.530349  33.125 -1517.395201 -1523.906862 -1531.610790 -1423.231828
99447    gdb_99448                 OCC(C#N)C#CC#N       3.43260    0.722860    0.614060   3.2800   77.32 -0.3015 -0.0661  0.2354  1665.5124  0.088269 -415.592514 -415.583398 -415.582454 -415.627426  31.008 -1429.772354 -1435.606933 -1442.717865 -1341.921721
99448    gdb_99449                 CCC(C#C)C#CC=O       2.99931    0.716440    0.594200   3.4361   86.88 -0.2673 -0.0629  0.2044  1816.2525  0.131891 -384.633519 -384.623051 -384.622107 -384.670844  35.555 -1752.369083 -1760.910736 -1770.393652 -1639.906920
99449    gdb_99450                 CCC(C#N)C#CC=O       3.08191    0.713610    0.595120   2.4231   81.41 -0.2798 -0.0766  0.2032  1790.3727  0.121565 -400.739091 -400.728980 -400.728036 -400.776056  33.546 -1670.012292 -1677.888785 -1686.778705 -1563.701600
99450    gdb_99451                 CNC(C#C)C#CC=O       2.66340    0.823560    0.700020   2.3544   82.49 -0.2463 -0.0669  0.1795  1596.6442  0.120776 -400.664840 -400.654536 -400.653592 -400.701968  34.736 -1623.419121 -1631.174505 -1640.064425 -1517.210713
99451    gdb_99452                 CNC(C#N)C#CC=O       3.26236    0.716680    0.606440   4.2982   78.03 -0.2689 -0.0798  0.1891  1751.8427  0.110287 -416.770043 -416.760033 -416.759088 -416.806928  32.870 -1540.830779 -1547.881470 -1556.177767 -1440.847260
99452    gdb_99453                 COC(C#C)C#CC=O       2.30156    0.866230    0.648710   2.6743   79.67 -0.2734 -0.0704  0.2030  1642.4993  0.107867 -420.538795 -420.528655 -420.527711 -420.575495  33.793 -1556.595688 -1563.565430 -1571.862354 -1456.856270
99453    gdb_99454                 COC(C#N)C#CC=O       3.27150    0.730240    0.613520   4.3218   74.61 -0.2846 -0.0824  0.2022  1715.0323  0.097332 -436.642252 -436.632377 -436.631433 -436.678921  31.948 -1472.911715 -1479.158567 -1486.862495 -1379.530218
99454    gdb_99455                 OCC(C#C)C#CC=O       3.13419    0.716490    0.609570   2.3909   79.87 -0.2716 -0.0687  0.2029  1732.9149  0.108816 -420.555385 -420.545321 -420.544376 -420.592639  33.938 -1567.006062 -1574.023495 -1582.319792 -1467.614284
99455    gdb_99456                 OCC(C#N)C#CC=O       3.20659    0.713510    0.609210   3.8119   74.47 -0.2837 -0.0820  0.2017  1711.6975  0.098325 -436.659514 -436.649744 -436.648800 -436.696667  32.059 -1483.743775 -1490.056516 -1497.760444 -1390.665993
99456    gdb_99457               CCC(C#C)C(=O)C#C       2.37351    1.178080    0.882660   2.3990   81.41 -0.2583 -0.0634  0.1949  1340.1500  0.131311 -384.635508 -384.625278 -384.624334 -384.671410  36.236 -1753.617199 -1762.308198 -1771.791114 -1640.262090
99457    gdb_99458               CCC(C#C)C(=O)C#N       2.21336    1.244240    0.858730   3.4768   76.70 -0.2843 -0.0908  0.1935  1317.6271  0.120761 -400.733880 -400.723946 -400.723002 -400.769557  34.412 -1666.742343 -1674.729905 -1683.619825 -1559.623419
99458    gdb_99459               CCC(C#N)C(=O)C#C       2.42064    1.206740    0.873940   2.6159   76.40 -0.2859 -0.0804  0.2055  1313.9482  0.121007 -400.741963 -400.732096 -400.731152 -400.777783  34.129 -1671.814498 -1679.844103 -1688.734023 -1564.785308
99459    gdb_99460               CNC(C#C)C(=O)C#C       2.42735    1.176860    0.927370   2.5509   78.86 -0.2333 -0.0676  0.1657  1293.8639  0.120188 -400.669826 -400.659730 -400.658786 -400.705385  35.469 -1626.547881 -1634.433787 -1643.323707 -1519.354911
99460    gdb_99461               CNC(C#C)C(=O)C#N       2.42962    1.188180    0.925260   3.7098   73.60 -0.2513 -0.0946  0.1567  1269.0741  0.109548 -416.768502 -416.758676 -416.757732 -416.803964  33.682 -1539.863788 -1547.029941 -1555.326865 -1438.987324
99461    gdb_99462               CNC(C#N)C(=O)C#C       2.47009    1.189470    0.924520   2.7152   73.84 -0.2526 -0.0854  0.1673  1269.5387  0.109792 -416.775701 -416.765941 -416.764997 -416.811116  33.489 -1544.381225 -1551.588794 -1559.885718 -1443.475268
99462    gdb_99463               COC(C#C)C(=O)C#C       1.68738    1.490740    1.176870   1.9132   74.87 -0.2547 -0.0710  0.1837  1165.9302  0.107270 -420.541707 -420.531660 -420.530716 -420.577542  34.562 -1558.422994 -1565.451095 -1573.748019 -1458.140781
99463    gdb_99464               COC(C#C)C(=O)C#N       2.40508    1.252450    0.923670   4.0555   69.75 -0.2877 -0.0932  0.1946  1238.3868  0.096602 -436.640288 -436.630583 -436.629639 -436.675796  32.722 -1471.679287 -1478.032816 -1485.736744 -1377.569253
99464    gdb_99465               COC(C#N)C(=O)C#C       2.42233    1.270850    0.918100   3.2500   70.06 -0.2883 -0.0821  0.2062  1238.1388  0.096793 -436.645675 -436.636013 -436.635069 -436.681219  32.545 -1475.059678 -1481.440190 -1489.144118 -1380.972234
99465    gdb_99466               OCC(C#C)C(=O)C#C       2.44203    1.190900    0.875580   3.1815   74.06 -0.2630 -0.0703  0.1927  1283.7234  0.108131 -420.556846 -420.546979 -420.546035 -420.592520  34.696 -1567.922853 -1575.063905 -1583.360829 -1467.539611
99466    gdb_99467               OCC(C#C)C(=O)C#N       2.45702    1.197400    0.874750   2.7253   68.93 -0.2841 -0.0988  0.1853  1258.9569  0.097465 -436.655392 -436.645798 -436.644854 -436.690949  32.912 -1481.157183 -1487.580366 -1495.284294 -1387.077897
99467    gdb_99468               OCC(C#N)C(=O)C#C       2.47825    1.215320    0.870930   2.0566   69.14 -0.2853 -0.0867  0.1986  1258.3186  0.097686 -436.662193 -436.652636 -436.651691 -436.697839  32.716 -1485.424872 -1491.871272 -1499.574573 -1391.401434
99468    gdb_99469               CCC(C#C)C(=O)C=O       2.14283    1.183230    0.969460   0.8933   75.60 -0.2510 -0.0987  0.1523  1303.2781  0.131352 -421.811013 -421.800798 -421.799854 -421.847134  35.216 -1727.072313 -1735.772098 -1745.255014 -1613.598605
99469    gdb_99470               CNC(C#C)C(=O)C=O       2.01339    1.319930    0.956690   1.7954   73.80 -0.2439 -0.0945  0.1494  1260.8631  0.120362 -437.844227 -437.834140 -437.833196 -437.880245  34.440 -1599.310225 -1607.201151 -1616.091071 -1492.149259
99470    gdb_99471               COC(C#C)C(=O)C=O       1.92388    1.315270    1.211270   1.8135   69.06 -0.2504 -0.0992  0.1512  1160.2846  0.107215 -457.715555 -457.705531 -457.704586 -457.751404  33.620 -1530.838326 -1537.880232 -1546.176528 -1430.308874
99471    gdb_99472               OCC(C#C)C(=O)C=O       2.16261    1.251960    0.917980   1.0686   69.19 -0.2579 -0.1079  0.1500  1254.1612  0.108316 -457.731697 -457.721908 -457.720964 -457.767592  33.587 -1540.967576 -1548.156947 -1556.453871 -1440.466990
99472    gdb_99473                CCC(=O)C(CO)C#C       2.57771    1.025600    0.768780   3.0427   77.91 -0.2473 -0.0222  0.2251  1488.2308  0.155050 -423.008962 -422.998210 -422.997266 -423.046246  37.654 -1850.944472 -1861.084390 -1871.753298 -1724.829596
99473    gdb_99474                CCC(=O)C(CO)C#N       2.59957    1.034620    0.768750   1.6488   72.99 -0.2682 -0.0389  0.2293  1463.3765  0.144627 -439.115345 -439.104917 -439.103973 -439.152513  35.710 -1769.096591 -1778.550641 -1788.626553 -1649.286297
99474    gdb_99475                CCC(=O)C(NC)C#N       1.93856    1.243090    0.853810   3.8388   76.89 -0.2444 -0.0414  0.2030  1413.0071  0.156877 -419.226914 -419.216293 -419.215348 -419.263693  36.398 -1826.836204 -1837.057698 -1847.725978 -1700.044245
99475    gdb_99476                CCC(=O)C(OC)C#C       1.81172    1.285310    0.963100   1.5023   78.63 -0.2383 -0.0293  0.2090  1349.9739  0.154249 -422.994235 -422.983311 -422.982367 -423.031566  37.536 -1841.703147 -1851.735133 -1862.404041 -1715.617764
99476    gdb_99477                CCC(=O)C(OC)C#N       2.30553    1.067730    0.909170   3.5667   73.75 -0.2675 -0.0434  0.2241  1390.7865  0.143888 -439.101044 -439.090465 -439.089521 -439.138151  35.559 -1760.122584 -1769.481881 -1779.557793 -1640.274013
99477    gdb_99478                CCC(C#C)C(=N)OC       2.51777    1.055920    0.835290   2.1437   82.55 -0.2590  0.0211  0.2801  1464.6833  0.167941 -403.120776 -403.110150 -403.109206 -403.157036  37.839 -1908.837825 -1919.945362 -1931.207266 -1775.342815
99478    gdb_99479                CCC(C#C)C(=O)CC       2.47963    1.028790    0.769650   1.9886   85.22 -0.2417 -0.0155  0.2262  1547.8372  0.178269 -387.087081 -387.075997 -387.075053 -387.124468  39.170 -2036.298080 -2048.007398 -2059.862298 -1897.132899
99479    gdb_99480                CCC(C#C)C(=O)CO       2.45892    1.065820    0.774530   2.7166   78.14 -0.2615 -0.0317  0.2297  1468.9331  0.155259 -423.009779 -422.999314 -422.998370 -423.046661  37.282 -1851.457147 -1861.777160 -1872.446068 -1725.090012
99480    gdb_99481                CCC(C#C)C(=O)NC       2.39225    1.114620    0.802490   2.9873   83.17 -0.2425  0.0312  0.2737  1470.9673  0.168281 -403.156561 -403.145680 -403.144735 -403.193565  38.174 -1931.293234 -1942.240756 -1953.502033 -1798.265091
99481    gdb_99482                CCC(C#C)C(=O)OC       2.55408    1.052750    0.840990   1.4337   78.33 -0.2588  0.0049  0.2637  1444.8254  0.155661 -423.028853 -423.018133 -423.017189 -423.065852  36.989 -1863.426254 -1873.586252 -1884.255160 -1737.132537
99482    gdb_99483                CCC(C#N)C(=N)OC       2.58484    1.068820    0.831970   4.1400   77.48 -0.2870  0.0040  0.2910  1437.9511  0.157572 -419.229427 -419.219108 -419.218164 -419.265774  35.798 -1828.413134 -1838.824136 -1849.493044 -1701.350091
99483    gdb_99484                CCC(C#N)C(=O)CC       2.52182    1.037360    0.768600   2.0154   80.29 -0.2651 -0.0326  0.2325  1522.0366  0.167963 -403.194736 -403.184013 -403.183069 -403.231921  37.101 -1955.248391 -1966.295059 -1977.556963 -1822.333827
99484    gdb_99485                CCC(C#N)C(=O)CO       2.51472    1.062670    0.777150   2.9176   73.27 -0.2827 -0.0491  0.2336  1445.1172  0.144768 -439.115797 -439.105604 -439.104660 -439.152438  35.386 -1769.380225 -1778.981740 -1789.057652 -1649.239234
99485    gdb_99486                CCC(C#N)C(=O)NC       2.44553    1.113780    0.806560   0.8344   78.09 -0.2641  0.0134  0.2774  1445.3215  0.157960 -419.264058 -419.253490 -419.252546 -419.300974  36.165 -1850.144398 -1860.399150 -1871.068058 -1723.438408
99486    gdb_99487                CCC(C#N)C(=O)OC       2.59362    1.104680    0.814810   2.8263   73.39 -0.2893 -0.0089  0.2804  1419.7817  0.145309 -439.136264 -439.125902 -439.124957 -439.173639  34.924 -1782.223451 -1791.718918 -1801.794202 -1662.543052
99487    gdb_99488                CNC(=N)C(OC)C#N       2.40716    1.182120    0.826520   4.7715   75.34 -0.2342 -0.0013  0.2329  1387.6968  0.146097 -435.265573 -435.255165 -435.254221 -435.301799  35.652 -1702.490903 -1711.956876 -1722.032788 -1581.729306
99488    gdb_99489                CNC(=O)C(CN)C#N       2.49396    1.117460    0.805260   1.3118   74.40 -0.2528  0.0135  0.2663  1413.2142  0.147228 -435.305611 -435.295137 -435.294193 -435.342396  35.675 -1727.615108 -1737.039666 -1747.115578 -1607.204289
99489    gdb_99490                CNC(=O)C(CO)C#C       2.45669    1.112030    0.808010   4.4126   75.88 -0.2486  0.0248  0.2734  1408.8888  0.145083 -439.078303 -439.067764 -439.066820 -439.114958  36.702 -1745.852402 -1755.236799 -1765.312711 -1625.720197
99490    gdb_99491                CNC(=O)C(CO)C#N       2.49701    1.112470    0.810280   2.1121   70.84 -0.2685  0.0074  0.2759  1385.6858  0.134622 -455.184646 -455.174367 -455.173423 -455.221320  34.807 -1663.979420 -1672.637790 -1682.120706 -1550.236512
99491    gdb_99492                CNC(=O)C(OC)C#C       1.84908    1.336880    0.984600   2.8875   75.98 -0.2389  0.0105  0.2495  1304.3994  0.144314 -439.063428 -439.052789 -439.051845 -439.099914  36.508 -1736.518206 -1745.839852 -1755.915764 -1616.279951
99492    gdb_99493                CNC(=O)C(OC)C#N       1.87505    1.326530    0.976300   5.4533   70.89 -0.2600 -0.0093  0.2506  1287.4034  0.133977 -455.168111 -455.157808 -455.156864 -455.204537  34.499 -1653.603559 -1662.246868 -1671.729784 -1539.705028
99493    gdb_99494                CNC(C#C)C(=N)OC       2.58211    1.065610    0.867910   2.1791   79.44 -0.2212  0.0158  0.2369  1416.6868  0.156825 -419.155455 -419.144975 -419.144031 -419.191437  37.071 -1781.995038 -1792.305011 -1802.973919 -1654.702955
99494    gdb_99495                CNC(C#C)C(=O)CO       2.60266    1.018910    0.830930   2.6311   75.10 -0.2389 -0.0372  0.2017  1423.4112  0.144093 -439.043451 -439.033011 -439.032066 -439.079535  36.624 -1723.982459 -1733.428979 -1743.504264 -1603.491945
99495    gdb_99496                CNC(C#C)C(=O)OC       2.60685    1.070720    0.870920   1.4439   75.23 -0.2312  0.0006  0.2318  1396.9856  0.144620 -439.063278 -439.052733 -439.051789 -439.099703  36.182 -1736.424080 -1745.804712 -1755.880624 -1616.147547
99496    gdb_99497                CNC(C#N)C(=N)OC       2.64739    1.069710    0.869440   3.8807   74.46 -0.2403 -0.0024  0.2379  1390.4252  0.146491 -435.263623 -435.253472 -435.252528 -435.299452  35.092 -1701.267260 -1710.894503 -1720.970415 -1580.256542
99497    gdb_99498                CNC(C#N)C(=O)CO       2.43119    1.097400    0.783280   3.9863   70.26 -0.2699 -0.0497  0.2202  1411.3507  0.133555 -455.147787 -455.137684 -455.136740 -455.183834  34.734 -1640.850066 -1649.618877 -1659.101793 -1526.713709
99498    gdb_99499                CNC(C#N)C(=O)NC       2.65183    1.051030    0.849180   3.6065   74.78 -0.2424 -0.0033  0.2391  1412.5015  0.146541 -435.295301 -435.284740 -435.283796 -435.332153  35.653 -1721.145490 -1730.515455 -1740.591367 -1600.776714
99499    gdb_99500                CNC(C#N)C(=O)OC       2.67329    1.075930    0.869000   2.8888   70.31 -0.2505 -0.0184  0.2321  1372.4566  0.134206 -455.169962 -455.159735 -455.158791 -455.206234  34.247 -1654.765078 -1663.456078 -1672.938994 -1540.769911
99500    gdb_99501                COC(=N)C(CN)C#N       2.48344    1.116220    0.814000   3.7683   73.76 -0.2561  0.0105  0.2665  1402.1111  0.147212 -435.275175 -435.265002 -435.264058 -435.311106  35.196 -1708.516244 -1718.129682 -1728.205594 -1587.569532
99501    gdb_99502                COC(=N)C(CO)C#C       2.52303    1.099990    0.811800   0.7603   75.35 -0.2639  0.0219  0.2858  1404.3283  0.145122 -439.048965 -439.038726 -439.037782 -439.084767  36.170 -1727.442543 -1737.015193 -1747.091105 -1606.775073
99502    gdb_99503                COC(=N)C(CO)C#N       2.53094    1.103910    0.814510   2.7618   70.32 -0.2809  0.0045  0.2854  1379.8813  0.134597 -455.154605 -455.144637 -455.143693 -455.190387  34.312 -1645.128423 -1653.981947 -1663.464863 -1530.825776
99503    gdb_99504                COC(=O)C(CN)C#N       2.62863    1.113770    0.816100   2.3687   69.81 -0.2539 -0.0090  0.2449  1384.5658  0.134698 -455.178036 -455.167836 -455.166892 -455.214772  34.356 -1659.831586 -1668.539528 -1678.022444 -1546.127583
99504    gdb_99505                COC(=O)C(CO)C#C       2.65665    1.068820    0.825980   2.5125   71.06 -0.2640 -0.0006  0.2633  1387.6288  0.132459 -458.950726 -458.940372 -458.939428 -458.987836  35.454 -1678.067625 -1686.679559 -1696.162475 -1564.958500
99505    gdb_99506                COC(=O)C(CO)C#N       2.61836    1.126480    0.816380   2.4115   66.42 -0.2898 -0.0138  0.2761  1354.3249  0.122151 -475.056958 -475.046995 -475.046051 -475.093660  33.439 -1596.124990 -1604.093099 -1612.983019 -1489.137215
99506    gdb_99507                COC(C#C)C(=N)OC       2.19607    1.295650    0.866280   3.2586   76.47 -0.2530  0.0093  0.2623  1346.0005  0.143717 -439.024137 -439.013664 -439.012720 -439.060616  36.268 -1711.862750 -1721.288562 -1731.364474 -1591.620103
99507    gdb_99508                COC(C#C)C(=O)CO       1.84728    1.296440    0.964980   2.2779   71.78 -0.2573 -0.0445  0.2129  1291.3963  0.131114 -458.915821 -458.905439 -458.904495 -458.952207  35.774 -1656.164423 -1664.758787 -1674.241703 -1542.600982
99508    gdb_99509                COC(C#C)C(=O)OC       1.86725    1.450030    0.944080   0.7952   72.13 -0.2531 -0.0106  0.2425  1286.0052  0.131609 -458.932930 -458.922416 -458.921472 -458.969942  35.339 -1666.900475 -1675.412007 -1684.894923 -1553.729854
99509    gdb_99510                COC(C#N)C(=N)OC       2.53309    1.159060    0.841690   5.4161   71.17 -0.2855 -0.0084  0.2770  1363.6629  0.133446 -455.132763 -455.122667 -455.121723 -455.168892  34.199 -1631.422371 -1640.195574 -1649.678490 -1517.337470
99510    gdb_99511                COC(C#N)C(=O)CO       2.43521    1.120530    0.827290   4.1328   66.82 -0.2829 -0.0527  0.2302  1356.7848  0.120477 -475.021664 -475.011586 -475.010642 -475.058441  33.929 -1573.977687 -1581.873633 -1590.763553 -1467.036976
99511    gdb_99512                COC(C#N)C(=O)OC       2.62319    1.142050    0.862210   3.0093   67.02 -0.2921 -0.0137  0.2784  1340.6513  0.121115 -475.039666 -475.029514 -475.028569 -475.076182  33.384 -1585.274104 -1593.123614 -1602.012907 -1478.169613
99512    gdb_99513                OCC(C#C)C(=O)CO       2.50475    1.064580    0.790160   2.7184   71.14 -0.2671 -0.0387  0.2284  1398.5798  0.132077 -458.931280 -458.921172 -458.920228 -458.967530  35.764 -1665.865085 -1674.631386 -1684.114302 -1552.216303
99513    gdb_99514               CC(C)(C)C(CO)C#C       1.68349    1.542130    1.003430   1.3645   87.47 -0.2607  0.0549  0.3156  1317.0818  0.201369 -388.258472 -388.247047 -388.246103 -388.294616  42.564 -2143.504856 -2156.777298 -2169.818190 -1990.188719
99514    gdb_99515               CC(C)(C)C(CO)C#N       2.04630    1.282320    0.976470   3.3991   81.91 -0.2793  0.0288  0.3081  1327.2377  0.191612 -404.370647 -404.359737 -404.358793 -404.406230  40.184 -2065.291506 -2077.997936 -2090.445832 -1918.000711
99515    gdb_99516               CC(C)(O)C(CO)C#C       1.80411    1.544640    1.034310   2.9571   80.29 -0.2465  0.0435  0.2900  1249.0999  0.178606 -424.193824 -424.183039 -424.182095 -424.228893  40.721 -1966.604421 -1978.500736 -1990.355637 -1825.728650
99516    gdb_99517               CC(C)(O)C(CO)C#N       2.11207    1.322650    0.989860   2.7039   74.97 -0.2732  0.0213  0.2944  1271.1559  0.168002 -440.301584 -440.290979 -440.290034 -440.336770  38.957 -1885.620619 -1896.740706 -1908.001983 -1751.195641
99517    gdb_99518               CCC(C#C)C(C)(C)C       1.94666    1.288900    0.964070   0.5262   94.54 -0.2582  0.0536  0.3118  1410.4249  0.225024 -352.339017 -352.327436 -352.326492 -352.374972  43.747 -2330.380801 -2345.333085 -2359.559969 -2163.831127
99518    gdb_99519               CCC(C#C)C(C)(C)O       1.94036    1.321250    0.977200   1.3201   87.41 -0.2590  0.0550  0.3140  1360.5806  0.201237 -388.270286 -388.258883 -388.257939 -388.305999  42.714 -2150.918247 -2164.204495 -2177.245387 -1997.331654
99519    gdb_99520               CCC(C#N)C(C)(C)C       1.98393    1.288610    0.971920   3.8632   89.19 -0.3074  0.0363  0.3438  1382.9481  0.214710 -368.449136 -368.437855 -368.436911 -368.485114  41.694 -2250.877293 -2265.128650 -2278.762538 -2090.719426
99520    gdb_99521               CCC(C#N)C(C)(C)O       2.05579    1.325220    0.984380   3.1903   82.30 -0.2786  0.0282  0.3068  1327.3383  0.191289 -404.380178 -404.369265 -404.368321 -404.415629  40.345 -2071.272295 -2083.976842 -2096.424738 -1923.898668
99521    gdb_99522               CNC(C#N)C(C)(C)C       1.95486    1.355450    1.001850   3.0037   86.30 -0.2463  0.0313  0.2776  1336.5044  0.203561 -384.486627 -384.475471 -384.474526 -384.522346  40.992 -2125.799062 -2139.239677 -2152.279941 -1971.856044
99522    gdb_99523               CNC(C#N)C(C)(C)O       2.04414    1.387020    1.012110   3.9600   79.55 -0.2414  0.0336  0.2750  1284.5983  0.179697 -420.416527 -420.405519 -420.404575 -420.452013  39.973 -1945.477448 -1957.233201 -1969.088101 -1804.503158
99523    gdb_99524               COC(C#C)C(C)(C)C       1.95152    1.405550    1.019980   0.8655   87.99 -0.2626  0.0376  0.3002  1321.3716  0.200874 -388.255794 -388.244365 -388.243421 -388.291610  42.154 -2141.824386 -2155.094319 -2168.135211 -1988.302427
99524    gdb_99525               COC(C#C)C(C)(C)O       1.99159    1.419850    1.029950   0.5416   80.99 -0.2623  0.0398  0.3020  1275.1789  0.176914 -424.182854 -424.171499 -424.170555 -424.218738  41.227 -1959.720647 -1971.259283 -1983.114183 -1819.356296
99525    gdb_99526               COC(C#N)C(C)(C)C       1.97723    1.406570    1.027710   3.2037   82.80 -0.2846  0.0192  0.3038  1295.2273  0.190521 -404.363548 -404.352423 -404.351479 -404.399310  40.178 -2060.836820 -2073.408335 -2085.856231 -1913.658349
99526    gdb_99527               COC(C#N)C(C)(C)O       2.01815    1.423110    1.039100   3.7122   75.84 -0.2823  0.0218  0.3040  1248.2537  0.166424 -440.290954 -440.279813 -440.278869 -440.326938  39.326 -1878.950199 -1889.733941 -1900.995845 -1745.025973
99527    gdb_99528                COC(C#C)C(N)=NC       2.52413    1.059850    0.886430   2.1288   81.17 -0.2298  0.0151  0.2449  1412.0086  0.155921 -419.158997 -419.148232 -419.147288 -419.195058  38.207 -1784.217675 -1794.348808 -1805.017716 -1656.975165
99528    gdb_99529                COC(C#N)C(N)=NC       2.58032    1.055660    0.890080   4.1569   76.16 -0.2450 -0.0037  0.2413  1387.9382  0.145457 -435.265376 -435.254888 -435.253944 -435.301390  36.340 -1702.367284 -1711.783056 -1721.858968 -1581.472655
99529    gdb_99530                CC(C#C)C(CO)C#C       2.22915    1.206900    0.828760   1.1821   83.14 -0.2585  0.0366  0.2951  1383.6422  0.155379 -385.817037 -385.806515 -385.805571 -385.852551  38.531 -1867.185660 -1877.470532 -1888.139440 -1740.216116
99530    gdb_99531                CC(C#C)C(CO)C#N       2.26241    1.211220    0.833910   3.4414   78.00 -0.2746  0.0210  0.2956  1357.8236  0.144990 -401.924277 -401.914035 -401.913091 -401.959782  36.567 -1785.875554 -1795.446949 -1805.522861 -1665.277737
99531    gdb_99532                CC(C#N)C(CN)C#N       2.25102    1.215670    0.838420   6.5906   76.60 -0.2627  0.0106  0.2733  1355.3450  0.147182 -398.150224 -398.140084 -398.139139 -398.185777  35.521 -1766.784220 -1776.418993 -1786.494278 -1645.856333
99532    gdb_99533                CC(C#N)C(CO)C#C       2.23797    1.214770    0.830720   2.9857   78.11 -0.2757  0.0212  0.2969  1356.2051  0.145127 -401.924789 -401.914606 -401.913662 -401.960207  36.440 -1786.196838 -1795.805256 -1805.881168 -1665.544428
99533    gdb_99534                CC(C#N)C(CO)C#N       2.27830    1.206910    0.834690   5.1785   73.02 -0.2998  0.0035  0.3033  1334.5370  0.134654 -418.029354 -418.019448 -418.018504 -418.064711  34.565 -1703.208146 -1712.101203 -1721.584119 -1588.894831
99534    gdb_99535                CCC(C#C)C(C)C#C       2.16309    1.206770    0.828540   0.9215   90.37 -0.2549  0.0461  0.3010  1441.0307  0.178387 -349.894124 -349.883163 -349.882219 -349.930136  40.208 -2051.891679 -2063.678808 -2075.533708 -1912.119697
99535    gdb_99536                CCC(C#C)C(C)C#N       2.17559    1.214670    0.830610   4.1676   85.26 -0.2732  0.0300  0.3031  1413.2029  0.168175 -366.002705 -365.992087 -365.991143 -366.038603  38.093 -1971.423062 -1982.536247 -1993.798151 -1837.956918
99536    gdb_99537                CCC(C#C)C(N)C#N       2.19733    1.221450    0.832100   3.0040   81.93 -0.2690  0.0224  0.2914  1388.5611  0.157366 -382.046845 -382.036352 -382.035408 -382.082567  37.614 -1850.517138 -1860.819581 -1871.488489 -1723.317927
99537    gdb_99538                CCC(C#C)C(O)C#C       2.15137    1.173120    0.896030   1.6837   83.52 -0.2574  0.0260  0.2834  1364.7694  0.154953 -385.817784 -385.807095 -385.806151 -385.853462  38.828 -1867.654409 -1877.834488 -1888.503396 -1740.787777
99538    gdb_99539                CCC(C#C)C(O)C#N       2.19377    1.222860    0.837990   3.2514   78.27 -0.2760  0.0052  0.2811  1366.9761  0.144568 -401.924499 -401.914172 -401.913228 -401.960041  36.818 -1786.014861 -1795.532917 -1805.608829 -1665.440261
99539    gdb_99540                CCC(C#N)C(C)C#C       2.20450    1.212680    0.833630   4.0787   85.25 -0.2723  0.0301  0.3024  1413.0469  0.168234 -366.002827 -365.992234 -365.991290 -366.038666  38.058 -1971.499619 -1982.628491 -1993.890395 -1837.996451
99540    gdb_99541                CCC(C#N)C(C)C#N       2.21937    1.209020    0.835120   6.3248   80.16 -0.3250  0.0120  0.3371  1389.1049  0.157901 -382.108630 -382.098364 -382.097420 -382.144358  36.051 -1889.287782 -1899.732669 -1910.401577 -1762.092335
99541    gdb_99542                CCC(C#N)C(N)C#C       2.20623    1.218530    0.839660   4.0531   82.11 -0.2582  0.0201  0.2783  1385.7013  0.157263 -382.044435 -382.033983 -382.033038 -382.080102  37.645 -1849.004842 -1859.333012 -1870.001293 -1721.771117
99542    gdb_99543                CCC(C#N)C(N)C#N       2.21897    1.215330    0.841440   6.6403   77.02 -0.2808  0.0001  0.2809  1362.1906  0.146929 -398.149121 -398.139002 -398.138058 -398.184632  35.678 -1766.092078 -1775.740028 -1785.815940 -1645.137835
99543    gdb_99544                CCC(C#N)C(O)C#C       2.21766    1.219150    0.839800   3.4108   78.31 -0.2811  0.0098  0.2909  1368.2549  0.144510 -401.926770 -401.916373 -401.915429 -401.962465  36.867 -1787.439934 -1796.914065 -1806.989977 -1666.961343
99544    gdb_99545                CCC(C#N)C(O)C#N       2.23444    1.216970    0.841450   5.1435   73.34 -0.3166 -0.0121  0.3045  1344.1821  0.134168 -418.029400 -418.019386 -418.018441 -418.064864  34.845 -1703.237011 -1712.062298 -1721.544586 -1588.990840
99545    gdb_99546                CNC(C#C)C(C)C#N       2.14664    1.270320    0.849060   4.1965   82.24 -0.2455  0.0263  0.2718  1369.0876  0.157014 -382.040285 -382.029770 -382.028826 -382.076086  37.341 -1846.400679 -1856.689317 -1867.358225 -1719.251041
99546    gdb_99547                CNC(C#C)C(N)C#N       2.14821    1.175900    0.934970   3.3720   78.89 -0.2432  0.0254  0.2686  1320.7835  0.146591 -398.082079 -398.071746 -398.070801 -398.117718  36.649 -1724.022619 -1733.536283 -1743.611568 -1603.148698
99547    gdb_99548                CNC(C#C)C(O)C#N       2.20569    1.246790    0.978430   4.5390   75.26 -0.2612  0.0150  0.2762  1250.6397  0.133929 -417.962130 -417.952191 -417.951247 -417.997350  35.333 -1661.024481 -1669.896830 -1679.379746 -1546.625197
99548    gdb_99549                CNC(C#N)C(C)C#C       2.17936    1.267400    0.852710   3.2199   82.28 -0.2524  0.0247  0.2770  1368.1200  0.156943 -382.040013 -382.029483 -382.028539 -382.075779  37.417 -1846.229997 -1856.509222 -1867.178130 -1719.058395
99549    gdb_99550                CNC(C#N)C(C)C#N       2.18450    1.265980    0.853810   5.8386   77.23 -0.2672  0.0071  0.2743  1344.9008  0.146616 -398.145556 -398.135351 -398.134407 -398.181228  35.410 -1763.855008 -1773.448993 -1783.524905 -1643.001795
99550    gdb_99551                CNC(C#N)C(N)C#C       2.17693    1.271820    0.858870   3.1069   79.14 -0.2539  0.0167  0.2706  1341.5874  0.146321 -398.083070 -398.072781 -398.071837 -398.118491  36.741 -1724.644481 -1734.185755 -1744.261667 -1603.633762
99551    gdb_99552                CNC(C#N)C(N)C#N       2.17962    1.271650    0.860050   5.9343   74.15 -0.2751 -0.0023  0.2729  1318.6561  0.135895 -414.187235 -414.177252 -414.176308 -414.222554  34.811 -1641.404784 -1650.248896 -1659.731812 -1526.707434
99552    gdb_99553                CNC(C#N)C(O)C#C       2.22243    1.168590    0.937440   4.1507   75.12 -0.2552  0.0144  0.2696  1301.3887  0.133591 -417.961051 -417.950800 -417.949856 -417.996858  35.906 -1660.347398 -1669.023965 -1678.506881 -1546.316463
99553    gdb_99554                CNC(C#N)C(O)C#N       2.14106    1.196840    0.947900   2.5112   70.15 -0.2749 -0.0040  0.2709  1271.0318  0.123379 -434.064955 -434.055104 -434.054160 -434.100765  33.723 -1576.943922 -1584.982312 -1593.872232 -1469.292243
99554    gdb_99555                COC(C#C)C(C)C#C       2.24769    1.204300    0.937270   1.1748   83.92 -0.2590  0.0294  0.2884  1327.5714  0.154545 -385.808842 -385.798147 -385.797203 -385.844511  38.413 -1862.043224 -1872.219537 -1882.888445 -1735.170944
99555    gdb_99556                COC(C#C)C(C)C#N       2.17030    1.308680    0.863780   3.7933   78.57 -0.2810  0.0161  0.2971  1331.7244  0.144174 -401.917161 -401.906776 -401.905832 -401.952845  36.418 -1781.410200 -1790.891861 -1800.967773 -1660.924707
99556    gdb_99557                COC(C#C)C(N)C#N       2.32475    1.211050    0.947510   3.2354   75.30 -0.2650  0.0161  0.2812  1273.2618  0.133549 -417.958971 -417.948770 -417.947826 -417.994329  35.811 -1659.042180 -1667.750122 -1677.233038 -1544.729493
99557    gdb_99558                COC(C#C)C(O)C#C       2.34269    1.205100    0.953540   2.3064   76.64 -0.2647  0.0255  0.2903  1278.4894  0.131228 -421.731124 -421.720795 -421.719851 -421.766546  36.862 -1676.941246 -1685.569495 -1695.052411 -1563.028910
99558    gdb_99559                COC(C#C)C(O)C#N       2.34711    1.213740    0.958980   4.4984   71.52 -0.2886  0.0090  0.2975  1249.6525  0.120919 -437.837633 -437.827669 -437.826725 -437.872887  34.781 -1595.172431 -1603.140540 -1612.030460 -1487.532047
99559    gdb_99560                COC(C#N)C(C)C#C       2.18920    1.306960    0.868250   3.4031   78.64 -0.2755  0.0128  0.2883  1331.1709  0.144125 -401.915722 -401.905330 -401.904386 -401.951366  36.487 -1780.507214 -1789.984483 -1800.060395 -1659.996621
99560    gdb_99561                COC(C#N)C(C)C#N       2.20377    1.304180    0.868910   5.5969   73.61 -0.3053 -0.0047  0.3007  1307.8566  0.133753 -418.020818 -418.010743 -418.009799 -418.056368  34.508 -1697.851729 -1706.638737 -1716.121653 -1583.659524
99561    gdb_99562                COC(C#N)C(N)C#C       2.27825    1.235880    0.948000   2.9467   75.04 -0.2576  0.0065  0.2641  1269.8073  0.133298 -417.957315 -417.947071 -417.946127 -417.992810  35.897 -1658.003025 -1666.683984 -1676.166900 -1543.776306
99562    gdb_99563                COC(C#N)C(N)C#N       2.27877    1.246740    0.952750   2.3637   69.91 -0.2793 -0.0100  0.2694  1241.6182  0.122961 -434.062954 -434.053055 -434.052111 -434.098286  33.910 -1575.688277 -1583.696547 -1592.586467 -1467.736648
99563    gdb_99564                COC(C#N)C(O)C#C       2.36117    1.213660    0.954810   4.1812   71.44 -0.2831  0.0063  0.2894  1252.4597  0.120766 -437.836603 -437.826571 -437.825627 -437.871948  34.928 -1594.526097 -1602.451536 -1611.341456 -1486.942816
99564    gdb_99565                COC(C#N)C(O)C#N       2.36272    1.220970    0.960330   2.5086   66.45 -0.3151 -0.0114  0.3038  1224.5345  0.110403 -453.940942 -453.931272 -453.930328 -453.976105  32.902 -1511.395587 -1518.659004 -1526.955928 -1410.075474
99565    gdb_99566                NC(C#C)C(CO)C#N       2.26171    1.218440    0.838890   2.9060   74.79 -0.2627  0.0134  0.2761  1331.0151  0.134033 -417.965218 -417.955106 -417.954162 -418.000586  36.165 -1662.962228 -1671.726019 -1681.208935 -1548.655816
99566    gdb_99567                NC(C#N)C(CO)C#C       2.26076    1.152430    0.896920   3.6211   74.76 -0.2689  0.0133  0.2822  1308.2879  0.134259 -417.966614 -417.956490 -417.955546 -418.001896  36.094 -1663.838231 -1672.594492 -1682.077408 -1549.477853
99567    gdb_99568                NC(C#N)C(CO)C#N       2.29939    1.211600    0.836200   4.5137   69.79 -0.2910 -0.0021  0.2889  1310.5886  0.123740 -434.073310 -434.063478 -434.062534 -434.108659  34.151 -1582.186760 -1590.237073 -1599.126993 -1474.245799
99568    gdb_99569                NCC(C#N)C(N)C#N       2.26886    1.221690    0.839280   5.7829   73.38 -0.2583  0.0044  0.2627  1331.9103  0.136338 -414.194326 -414.184284 -414.183340 -414.229808  35.071 -1645.854451 -1654.661539 -1664.144455 -1531.259384
99569    gdb_99570                NCC(C#N)C(O)C#N       2.26229    1.223140    0.844150   5.2636   69.79 -0.2639 -0.0125  0.2514  1311.4385  0.123492 -434.070996 -434.061114 -434.060170 -434.106324  34.287 -1580.734704 -1588.753642 -1597.643562 -1472.780566
99570    gdb_99571                OCC(C#C)C(O)C#C       2.29221    1.163590    0.897310   0.7024   76.33 -0.2585  0.0176  0.2761  1308.9378  0.131662 -421.739500 -421.729113 -421.728168 -421.774957  37.367 -1682.197262 -1690.789115 -1700.271404 -1568.306888
99571    gdb_99572                OCC(C#C)C(O)C#N       2.28977    1.172320    0.897870   3.3216   71.14 -0.2768 -0.0028  0.2740  1282.8219  0.121302 -437.843950 -437.833954 -437.833010 -437.879209  35.302 -1599.136405 -1607.084434 -1615.974354 -1491.499159
99572    gdb_99573                OCC(C#N)C(O)C#C       2.27971    1.214440    0.838950   2.8116   71.09 -0.2790  0.0037  0.2827  1314.4964  0.121259 -437.847598 -437.837544 -437.836599 -437.883015  35.396 -1601.425558 -1609.337192 -1618.226484 -1493.887458
99573    gdb_99574                OCC(C#N)C(O)C#N       2.29358    1.212350    0.840270   3.7268   66.25 -0.3003 -0.0184  0.2819  1290.8699  0.110842 -453.949611 -453.939917 -453.938973 -453.984840  33.409 -1516.835463 -1524.083819 -1532.380743 -1415.556765
99574    gdb_99575                CC(C=O)C(CO)C#C       2.26741    1.141900    0.797990   1.1531   78.14 -0.2510 -0.0272  0.2238  1410.3986  0.155099 -422.995452 -422.984780 -422.983836 -423.032039  37.512 -1842.466825 -1852.656944 -1863.325852 -1715.914575
99575    gdb_99576                CC(C=O)C(CO)C#N       2.33618    1.120140    0.795020   3.9513   72.97 -0.2651 -0.0427  0.2225  1396.1689  0.144625 -439.101105 -439.090690 -439.089746 -439.137872  35.611 -1760.160862 -1769.623071 -1779.698983 -1640.098938
99576    gdb_99577                CCC(C#C)C(C)C=O       2.23136    1.138010    0.796010   2.8586   85.36 -0.2456 -0.0202  0.2254  1469.7399  0.178133 -387.073082 -387.062010 -387.061066 -387.110027  39.130 -2027.513582 -2039.230430 -2051.085330 -1888.071042
99577    gdb_99578                CCC(C#C)C(O)C=O       2.31946    1.119990    0.809140   1.8944   78.49 -0.2635 -0.0405  0.2229  1421.7740  0.155481 -423.004692 -422.994423 -422.993479 -423.040245  36.995 -1848.265009 -1858.708013 -1869.376921 -1721.063914
99578    gdb_99579                CCC(C#C)N(C)C=O       1.83808    1.298340    0.925930   3.6443   82.85 -0.2477  0.0217  0.2694  1353.0998  0.167968 -403.140518 -403.129839 -403.128894 -403.176784  37.669 -1921.226108 -1932.300386 -1943.561663 -1787.734863
99579    gdb_99580                CCC(C#N)C(C)C=O       2.30136    1.117960    0.793410   5.2363   80.11 -0.2604 -0.0367  0.2236  1453.7496  0.167816 -403.180001 -403.169230 -403.168286 -403.217106  37.095 -1946.002045 -1957.018593 -1968.280497 -1813.037281
99580    gdb_99581                CCC(C#N)C(O)C=O       2.36798    1.118560    0.812330   1.9975   73.37 -0.2882 -0.0553  0.2329  1396.6421  0.145077 -439.111678 -439.101720 -439.100776 -439.147159  34.998 -1766.795515 -1776.544495 -1786.620407 -1645.926614
99581    gdb_99582                CCC(C#N)N(C)C=O       1.84714    1.301220    0.930690   3.7967   77.74 -0.2662  0.0039  0.2701  1326.5550  0.157683 -419.246275 -419.235957 -419.235013 -419.282300  35.644 -1838.985406 -1849.397035 -1860.065943 -1711.720305
99582    gdb_99583                CN(C=O)C(CN)C#N       1.91248    1.300050    0.934930   4.0056   74.25 -0.2608  0.0055  0.2663  1293.5697  0.146956 -435.288277 -435.278061 -435.277116 -435.324242  35.156 -1716.737867 -1726.324322 -1736.399607 -1595.812490
99583    gdb_99584                CN(C=O)C(CO)C#C       1.97530    1.261010    1.090710   3.4582   75.37 -0.2449  0.0191  0.2640  1235.2275  0.144580 -439.058070 -439.047673 -439.046729 -439.094077  36.243 -1733.156013 -1742.629516 -1752.705428 -1612.617181
99584    gdb_99585                CN(C=O)C(CO)C#N       2.03087    1.238120    1.125930   5.9896   70.60 -0.2544  0.0123  0.2666  1205.3697  0.133815 -455.162072 -455.151847 -455.150902 -455.197990  34.486 -1649.814032 -1658.506287 -1667.988575 -1535.596727
99585    gdb_99586                CNC(C#N)C(C)C=O       2.24920    1.174160    0.815120   4.6790   77.28 -0.2595 -0.0379  0.2216  1404.1969  0.156675 -419.216522 -419.205908 -419.204964 -419.253079  36.392 -1820.315130 -1830.541017 -1841.209925 -1693.383865
99586    gdb_99587                CNC(C#N)C(O)C=O       2.46017    1.161870    0.906390   3.2433   70.63 -0.2594 -0.0514  0.2080  1289.3255  0.134016 -455.147806 -455.138011 -455.137067 -455.182929  34.118 -1640.861989 -1649.824072 -1659.306988 -1526.145814
99587    gdb_99588                COC(C#C)C(C)C=O       2.21357    1.219190    0.827530   3.0300   78.80 -0.2503 -0.0257  0.2246  1387.6914  0.154168 -422.986616 -422.975796 -422.974852 -423.023267  37.430 -1836.922156 -1847.019403 -1857.688311 -1710.410066
99588    gdb_99589                COC(C#C)C(O)C=O       2.44222    1.222180    0.919050   3.0366   72.03 -0.2651 -0.0374  0.2276  1274.2659  0.131070 -458.913128 -458.902952 -458.902008 -458.948639  35.517 -1654.474542 -1663.198172 -1672.681088 -1540.362030
99589    gdb_99590                COC(C#N)C(C)C=O       2.26529    1.202090    0.826390   4.8805   73.75 -0.2647 -0.0422  0.2225  1370.1077  0.143710 -439.091295 -439.080758 -439.079814 -439.128010  35.521 -1754.004999 -1763.390651 -1773.466563 -1633.910444
99590    gdb_99591                COC(C#N)C(O)C=O       2.47187    1.221220    0.923130   4.1067   66.86 -0.2892 -0.0532  0.2359  1248.7515  0.120639 -475.018274 -475.008404 -475.007459 -475.053691  33.583 -1571.850432 -1579.876899 -1588.766192 -1464.056308
99591    gdb_99592                OCC(C#C)C(O)C=O       2.34324    1.130710    0.814810   1.8471   71.26 -0.2637 -0.0420  0.2217  1361.8403  0.131858 -458.923148 -458.913011 -458.912067 -458.958673  35.812 -1660.762182 -1669.510285 -1678.993201 -1546.658455
99592    gdb_99593                OCC(C#N)C(O)C=O       2.39849    1.130560    0.819560   3.0014   66.19 -0.2898 -0.0568  0.2331  1334.9628  0.121421 -475.030022 -475.020194 -475.019250 -475.065460  33.821 -1579.222407 -1587.275230 -1596.165150 -1471.441462
99593    gdb_99594               CC1(CC1)C(CO)C#C       1.77085    1.534280    1.051130   1.5327   83.92 -0.2544  0.0496  0.3040  1253.5256  0.179998 -387.040765 -387.030569 -387.029625 -387.075559  38.448 -2007.234374 -2019.500920 -2031.355820 -1866.442062
99594    gdb_99595               CC1(CC1)C(CO)C#N       2.21467    1.217880    0.996550   3.2886   78.85 -0.2745  0.0280  0.3025  1291.4049  0.169738 -403.149999 -403.140110 -403.139166 -403.184878  36.311 -1927.175520 -1938.745531 -1950.007435 -1792.813921
99595    gdb_99596               CC1(CN1)C(CO)C#C       1.88630    1.513200    1.034780   3.3710   80.86 -0.2440  0.0464  0.2904  1233.6827  0.169353 -403.086607 -403.076888 -403.075944 -403.121019  36.763 -1887.396470 -1899.073157 -1910.335061 -1752.741824
99596    gdb_99597               CC1(CN1)C(CO)C#N       2.22683    1.230420    0.997900   3.4883   75.41 -0.2606  0.0259  0.2865  1268.2727  0.158445 -419.192259 -419.182493 -419.181549 -419.227189  35.412 -1805.089879 -1815.847894 -1826.516802 -1677.137657
99597    gdb_99598               CC1(CO1)C(CO)C#C       1.91611    1.512580    1.040330   2.8716   77.00 -0.2538  0.0420  0.2959  1213.7848  0.156220 -422.968736 -422.958937 -422.957993 -423.003350  36.472 -1825.702295 -1836.440229 -1847.109137 -1697.911970
99598    gdb_99599               CC1(CO1)C(CO)C#N       2.23051    1.238030    0.999990   2.0360   71.79 -0.2820  0.0196  0.3016  1248.6340  0.145481 -439.074439 -439.064699 -439.063755 -439.109527  34.784 -1743.427707 -1753.313484 -1763.389396 -1622.312195
99599    gdb_99600               CCC(C#C)C1(C)CC1       2.09574    1.232070    0.989590   0.5215   91.34 -0.2585  0.0525  0.3110  1369.5147  0.203183 -351.119188 -351.108644 -351.107699 -351.154375  39.846 -2192.778745 -2206.604651 -2219.644915 -2039.118106
99600    gdb_99601               CCC(C#C)C1(C)CO1       2.06987    1.340280    0.962660   1.2034   83.88 -0.2567  0.0493  0.3060  1323.2988  0.179030 -387.044674 -387.034313 -387.033369 -387.080128  38.255 -2009.687306 -2021.850313 -2033.705213 -1869.309150
99601    gdb_99602               CCC(C#C)C1(O)CC1       2.18493    1.262210    0.993350   0.9773   84.42 -0.2501  0.0442  0.2943  1317.8250  0.179526 -387.046487 -387.036290 -387.035346 -387.081368  38.517 -2010.824980 -2023.090899 -2034.945799 -1870.087262
99602    gdb_99603               CCC(C#N)C1(C)CC1       2.13639    1.228140    0.996160   3.8798   86.08 -0.2857  0.0349  0.3207  1344.1017  0.192950 -367.228730 -367.218523 -367.217579 -367.263821  37.756 -2112.913164 -2126.061360 -2138.509256 -1965.569659
99603    gdb_99604               CCC(C#N)C1(C)CN1       2.20318    1.363970    0.954600   3.3009   82.42 -0.2528  0.0248  0.2776  1305.3822  0.181670 -383.268982 -383.258906 -383.257962 -383.304251  36.832 -1989.567485 -2001.908705 -2013.763605 -1848.713050
99604    gdb_99605               CCC(C#N)C1(C)CO1       2.10345    1.339780    0.967630   2.2210   78.80 -0.2806  0.0307  0.3113  1297.8998  0.168713 -403.153113 -403.143065 -403.142121 -403.188592  36.194 -1929.129583 -1940.599820 -1951.861724 -1795.144489
99605    gdb_99606               CCC(C#N)C1(O)CC1       2.21585    1.236440    0.996460   4.9342   79.20 -0.2760  0.0334  0.3094  1302.2534  0.169041 -403.152086 -403.142118 -403.141174 -403.187054  36.646 -1928.485132 -1940.005569 -1951.267473 -1794.179380
99606    gdb_99607               CNC(C#N)C1(C)CC1       2.16407    1.265280    1.025890   3.0747   83.16 -0.2463  0.0308  0.2771  1300.2432  0.181763 -383.263514 -383.253389 -383.252444 -383.298572  37.076 -1986.136266 -1998.446738 -2010.301010 -1845.149426
99607    gdb_99608               CNC(C#N)C1(C)CN1       2.18436    1.433100    0.979790   2.5068   79.65 -0.2520  0.0209  0.2729  1261.2450  0.170473 -399.305593 -399.295637 -399.294692 -399.340482  36.173 -1863.937046 -1875.464386 -1886.725663 -1729.221531
99608    gdb_99609               CNC(C#N)C1(C)CO1       2.18038    1.431740    1.008700   3.2569   75.93 -0.2504  0.0266  0.2770  1236.0773  0.157699 -419.189164 -419.179306 -419.178361 -419.224066  35.412 -1803.147739 -1813.848022 -1824.516303 -1675.177946
99609    gdb_99610               CNC(C#N)C1(N)CC1       2.23947    1.286600    1.034770   3.3631   79.76 -0.2346  0.0349  0.2694  1266.2906  0.170647 -399.309539 -399.299489 -399.298545 -399.344441  36.778 -1866.413196 -1877.881551 -1889.143455 -1731.705839
99610    gdb_99611               CNC(C#N)C1(O)CC1       2.21640    1.284090    1.025080   4.1014   76.21 -0.2528  0.0283  0.2811  1259.1932  0.158186 -419.187693 -419.177892 -419.176948 -419.222718  35.684 -1802.224673 -1812.960725 -1823.629633 -1674.332064
99611    gdb_99612               COC(C#C)C1(C)CC1       1.78663    1.579570    1.084430   1.3672   84.54 -0.2519  0.0394  0.2914  1242.3788  0.179065 -387.029560 -387.019244 -387.018300 -387.064520  38.220 -2000.203135 -2012.394380 -2024.249280 -1859.514990
99612    gdb_99613               COC(C#C)C1(C)CN1       2.11090    1.440870    1.022220   2.2958   81.32 -0.2383  0.0276  0.2659  1249.7572  0.168184 -403.076228 -403.066083 -403.065139 -403.111204  37.140 -1880.883554 -1892.292923 -1903.554827 -1746.582823
99613    gdb_99614               COC(C#C)C1(C)CO1       2.20017    1.314150    1.050720   1.5468   77.65 -0.2630  0.0289  0.2919  1245.1745  0.154979 -422.956625 -422.946445 -422.945500 -422.991860  36.598 -1818.102533 -1828.601387 -1839.269667 -1690.701891
99614    gdb_99615               COC(C#C)C1(O)CC1       2.24531    1.325350    1.045800   1.8868   78.06 -0.2464  0.0335  0.2798  1241.3152  0.155482 -422.957743 -422.947735 -422.946791 -422.992610  36.884 -1818.804089 -1829.410873 -1840.079781 -1691.172523
99615    gdb_99616               COC(C#N)C1(C)CC1       2.18953    1.305010    1.051400   3.2265   79.89 -0.2836  0.0191  0.3027  1261.2883  0.168796 -403.140242 -403.130198 -403.129254 -403.175283  36.207 -1921.052915 -1932.525662 -1943.787566 -1786.792972
99616    gdb_99617               COC(C#N)C1(C)CN1       2.13964    1.439460    1.028450   2.5214   76.33 -0.2543  0.0078  0.2621  1224.9937  0.157794 -419.182512 -419.172676 -419.171732 -419.217374  35.185 -1798.973549 -1809.687638 -1820.356546 -1670.978656
99617    gdb_99618               COC(C#N)C1(C)CO1       2.24166    1.309650    1.058340   4.1238   72.59 -0.2835  0.0090  0.2924  1220.4236  0.144535 -439.062766 -439.052877 -439.051933 -439.097965  34.673 -1736.102795 -1745.895073 -1755.970985 -1615.056936
99618    gdb_99619               COC(C#N)C1(N)CC1       2.24489    1.314050    1.053790   4.2299   76.59 -0.2363  0.0226  0.2589  1236.7120  0.157552 -419.181970 -419.171969 -419.171024 -419.216964  36.021 -1798.633439 -1809.243989 -1819.912269 -1670.721377
99619    gdb_99620               COC(C#N)C1(O)CC1       2.28624    1.320690    1.051500   4.0828   73.06 -0.2667  0.0144  0.2811  1217.3729  0.145092 -439.064459 -439.054762 -439.053818 -439.099223  34.917 -1737.165168 -1747.077927 -1757.153839 -1615.846343
99620    gdb_99621               OCC(C#C)C1(O)CC1       2.28096    1.249230    0.995430   1.9068   77.14 -0.2478  0.0358  0.2835  1262.9220  0.156420 -422.968670 -422.958818 -422.957874 -423.003250  37.020 -1825.660879 -1836.365555 -1847.034463 -1697.849219
99621    gdb_99622               OCC(C#N)C1(O)CC1       2.30552    1.247000    1.001650   2.4893   71.92 -0.2679  0.0210  0.2889  1240.2368  0.145974 -439.076185 -439.066604 -439.065660 -439.110752  35.099 -1744.523338 -1754.508889 -1764.584801 -1623.080894
99622    gdb_99623                 CC1CC1C(CO)C#C       2.29857    1.124900    0.828320   1.5460   85.07 -0.2551  0.0454  0.3005  1436.7950  0.180282 -387.040384 -387.030120 -387.029176 -387.075810  37.987 -2006.995293 -2019.219168 -2031.074068 -1866.599567
99623    gdb_99624                 CC1CC1C(CO)C#N       2.30453    1.127100    0.832600   3.6355   79.71 -0.2769  0.0282  0.3050  1411.3729  0.169896 -403.148676 -403.138687 -403.137743 -403.184119  36.030 -1926.345326 -1937.852586 -1949.114490 -1792.337641
99624    gdb_99625                 CC1CN1C(CN)C#N       1.95233    1.432870    0.951180   4.0982   80.38 -0.2432  0.0314  0.2747  1288.3949  0.170718 -399.300788 -399.290926 -399.289982 -399.335596  36.007 -1860.921865 -1872.508191 -1883.770095 -1726.155522
99625    gdb_99626                 CC1CN1C(CO)C#C       2.19524    1.302630    1.030920   2.4375   81.63 -0.2359  0.0415  0.2774  1262.4912  0.168562 -403.072737 -403.062807 -403.061863 -403.107917  36.783 -1878.692920 -1890.237203 -1901.499107 -1744.520201
99626    gdb_99627                 CC1CN1C(CO)C#N       2.27420    1.310250    1.043960   4.1255   76.39 -0.2540  0.0236  0.2776  1229.5326  0.158137 -419.180490 -419.170833 -419.169889 -419.215529  34.868 -1797.704726 -1808.531139 -1819.200047 -1669.820902
99627    gdb_99628                 CC1NC1C(CO)C#C       2.64956    1.096470    0.882810   1.7926   81.22 -0.2443  0.0435  0.2879  1372.3035  0.168999 -403.080067 -403.069958 -403.069014 -403.115552  37.037 -1883.292561 -1894.724520 -1905.986424 -1749.311232
99628    gdb_99629                 CC1NC1C(CO)C#N       2.71681    1.110270    0.890010   4.3914   75.99 -0.2610  0.0278  0.2888  1341.8038  0.158641 -419.188540 -419.178724 -419.177780 -419.223965  35.085 -1802.756173 -1813.482812 -1824.151720 -1675.114568
99629    gdb_99630                 CC1OC1C(CO)C#C       2.69482    1.100580    0.891730   1.5934   77.47 -0.2605  0.0377  0.2982  1347.9623  0.156099 -422.963459 -422.953423 -422.952479 -422.999024  36.313 -1822.390930 -1832.980144 -1843.649052 -1695.197366
99630    gdb_99631                 CC1OC1C(CO)C#N       2.76598    1.120700    0.894360   3.4337   72.35 -0.2810  0.0206  0.3016  1318.2570  0.145691 -439.071005 -439.061239 -439.060295 -439.106533  34.407 -1741.272842 -1751.142303 -1761.218215 -1620.433433
99631    gdb_99632                 CCC(C#C)C1CC1C       2.21403    1.115190    0.854990   0.5641   91.82 -0.2557  0.0548  0.3105  1482.8837  0.203323 -351.117778 -351.107094 -351.106150 -351.153627  39.598 -2191.893957 -2205.632012 -2218.672904 -2038.648729
99632    gdb_99633                 CCC(C#C)C1CC1O       2.27781    1.170670    0.880970   1.3095   84.54 -0.2556  0.0486  0.3042  1397.8665  0.180000 -387.042285 -387.032055 -387.031111 -387.077698  38.038 -2008.188187 -2020.433398 -2032.288298 -1867.784304
99633    gdb_99634                 CCC(C#C)C1CN1C       2.29122    1.146480    0.868800   1.3069   88.62 -0.2248  0.0490  0.2737  1435.2797  0.191590 -367.148560 -367.138064 -367.137120 -367.184163  38.563 -2062.605768 -2075.572614 -2088.020510 -1915.583547
99634    gdb_99635                 CCC(C#C)C1OC1C       2.23297    1.101620    0.863430   1.2220   84.81 -0.2587  0.0478  0.3065  1449.0321  0.179199 -387.045653 -387.035145 -387.034200 -387.081693  38.005 -2010.301638 -2022.372401 -2034.226673 -1870.291202
99635    gdb_99636                 CCC(C#C)N1CC1C       1.83906    1.498170    0.911270   1.1966   88.72 -0.2266  0.0490  0.2756  1361.9109  0.191325 -367.149705 -367.139271 -367.138327 -367.185009  38.726 -2063.324266 -2076.330017 -2088.777913 -1916.114419
99636    gdb_99637                 CCC(C#N)C1CC1C       2.26757    1.113630    0.858580   3.8788   86.61 -0.2835  0.0368  0.3203  1456.9867  0.193146 -367.227346 -367.217018 -367.216074 -367.263085  37.480 -2112.044692 -2125.116959 -2137.564855 -1965.107812
99637    gdb_99638                 CCC(C#N)C1CC1O       2.27819    1.126500    0.885940   5.1817   79.71 -0.2712  0.0436  0.3148  1391.7077  0.169506 -403.149643 -403.139642 -403.138698 -403.185087  36.197 -1926.952127 -1938.451857 -1949.713761 -1792.945070
99638    gdb_99639                 CCC(C#N)C1CN1C       2.34887    1.144180    0.871700   4.1335   83.45 -0.2386  0.0302  0.2688  1410.4463  0.181336 -383.257060 -383.246913 -383.245969 -383.292568  36.483 -1982.086323 -1994.382989 -2006.237889 -1841.381862
99639    gdb_99640                 CCC(C#N)C1NC1C       2.26778    1.102120    0.860910   3.5083   83.36 -0.2625  0.0372  0.2997  1443.0785  0.181797 -383.271390 -383.261156 -383.260212 -383.307280  36.645 -1991.078527 -2003.320600 -2015.175500 -1850.613775
99640    gdb_99641                 CCC(C#N)C1OC1C       2.27835    1.100260    0.866350   2.3320   79.74 -0.2799  0.0284  0.3083  1423.6114  0.168898 -403.153731 -403.143567 -403.142623 -403.189647  35.956 -1929.517384 -1940.914830 -1952.176734 -1795.806511
99641    gdb_99642                 CCC(C#N)N1CC1C       1.87979    1.490380    0.916490   4.0743   83.50 -0.2450  0.0304  0.2754  1334.7728  0.181060 -383.258140 -383.248051 -383.247107 -383.293328  36.663 -1982.764033 -1995.097095 -2006.951995 -1841.858769
99642    gdb_99643                 CN1CC1C(CO)C#C       2.35869    1.151530    0.844570   1.3556   82.11 -0.2310  0.0407  0.2716  1390.9869  0.168488 -403.070889 -403.060801 -403.059857 -403.106134  36.980 -1877.533283 -1888.978420 -1900.240324 -1743.401352
99643    gdb_99644                 CN1CC1C(CO)C#N       2.36248    1.153660    0.849350   2.6194   76.86 -0.2459  0.0230  0.2689  1365.9753  0.158096 -419.178232 -419.168428 -419.167484 -419.213455  35.028 -1796.287811 -1807.021980 -1817.690888 -1668.519448
99644    gdb_99645                 CNC(C#N)C1CC1C       2.28179    1.139380    0.880560   3.0833   83.69 -0.2448  0.0319  0.2768  1414.2092  0.181895 -383.261468 -383.251209 -383.250265 -383.297286  36.831 -1984.852383 -1997.078768 -2008.933668 -1844.342450
99645    gdb_99646                 CNC(C#N)C1CC1O       2.37660    1.248500    0.914700   1.5427   76.56 -0.2395  0.0173  0.2569  1292.4094  0.159341 -419.185583 -419.176180 -419.175236 -419.220151  34.515 -1800.900629 -1811.886429 -1822.555337 -1672.721248
99646    gdb_99647                 CNC(C#N)C1CN1C       2.36064    1.179940    0.893530   3.3121   80.43 -0.2383  0.0241  0.2624  1365.8676  0.170093 -399.290535 -399.280466 -399.279522 -399.326047  35.830 -1854.488015 -1865.944447 -1877.206351 -1720.163439
99647    gdb_99648                 CNC(C#N)C1NC1C       2.32062    1.152750    0.877710   2.7726   80.20 -0.2452  0.0306  0.2758  1392.2040  0.170515 -399.303984 -399.293865 -399.292921 -399.339624  36.000 -1862.927384 -1874.352440 -1885.614344 -1728.683129
99648    gdb_99649                 CNC(C#N)C1OC1C       2.50549    1.186640    0.898430   3.7980   77.10 -0.2500  0.0245  0.2745  1329.9270  0.158043 -419.186460 -419.176631 -419.175686 -419.221479  35.048 -1801.450955 -1812.169436 -1822.837716 -1673.554580
99649    gdb_99650                 COC(C#C)C1CC1C       2.24702    1.178160    0.889540   0.9262   85.34 -0.2600  0.0385  0.2985  1402.4130  0.179398 -387.029369 -387.018937 -387.017993 -387.065124  37.871 -2000.083281 -2012.201735 -2024.056635 -1859.894005
99650    gdb_99651                 COC(C#C)C1CC1O       2.47245    1.271990    0.934640   2.4537   78.14 -0.2286  0.0246  0.2532  1277.6222  0.156561 -422.953674 -422.943944 -422.943000 -422.988389  35.983 -1816.250754 -1827.031987 -1837.700895 -1688.523808
99651    gdb_99652                 COC(C#C)C1CN1C       2.32211    1.217480    0.903930   1.8113   82.09 -0.2280  0.0298  0.2578  1354.7192  0.167602 -403.058930 -403.048670 -403.047726 -403.094459  36.865 -1870.028903 -1881.366108 -1892.628012 -1736.075185
99652    gdb_99653                 COC(C#C)C1NC1C       2.43722    1.238640    0.901580   1.7838   82.55 -0.2416  0.0365  0.2781  1341.8173  0.168142 -403.068298 -403.058043 -403.057099 -403.103975  36.896 -1875.907408 -1887.247750 -1898.509654 -1742.046560
99653    gdb_99654                 COC(C#C)C1OC1C       2.46308    1.253270    0.908400   2.4173   78.77 -0.2584  0.0311  0.2895  1317.4745  0.155257 -422.951348 -422.941150 -422.940206 -422.987140  36.168 -1814.791169 -1825.278726 -1835.947634 -1687.740049
99654    gdb_99655                 COC(C#N)C1CC1C       2.29121    1.177930    0.893870   3.3003   80.28 -0.2826  0.0192  0.3018  1376.4365  0.169095 -403.136905 -403.126805 -403.125861 -403.172519  35.876 -1918.958918 -1930.396524 -1941.658428 -1785.058537
99655    gdb_99656                 COC(C#N)C1CC1O       2.31171    1.187070    0.924860   4.6057   73.30 -0.2750  0.0226  0.2977  1312.0680  0.145537 -439.059414 -439.049645 -439.048700 -439.094770  34.559 -1733.999385 -1743.866964 -1753.942248 -1613.052045
99656    gdb_99657                 COC(C#N)C1CN1C       2.48102    1.220990    0.936380   3.3116   77.28 -0.2367  0.0106  0.2473  1293.8131  0.157436 -419.165570 -419.155700 -419.154756 -419.200817  34.806 -1788.342292 -1799.035045 -1809.703953 -1660.588989
99657    gdb_99658                 COC(C#N)C1NC1C       2.28292    1.242190    1.077590   4.2587   76.40 -0.2615  0.0194  0.2809  1247.4879  0.157633 -419.176411 -419.166408 -419.165464 -419.212157  35.047 -1795.145117 -1805.754411 -1816.423319 -1667.704941
99658    gdb_99659                 COC(C#N)C1OC1C       2.27947    1.269930    1.093810   3.9305   72.53 -0.2805  0.0082  0.2887  1216.9557  0.144832 -439.058171 -439.048261 -439.047317 -439.093831  34.297 -1733.219391 -1742.998491 -1753.074403 -1612.462814
99659    gdb_99660                 OCC(C#C)C1CC1O       2.35072    1.107930    0.874370   2.4260   77.82 -0.2529  0.0500  0.3029  1368.5086  0.156686 -422.963011 -422.953065 -422.952121 -422.998190  36.689 -1822.109806 -1832.755496 -1843.424404 -1694.674023
99660    gdb_99661                 OCC(C#N)C1CC1O       2.37752    1.113090    0.881450   4.8007   72.55 -0.2741  0.0333  0.3074  1340.8866  0.146316 -439.071379 -439.061724 -439.060780 -439.106553  34.713 -1741.507530 -1751.446645 -1761.522557 -1620.445984
99661    gdb_99662                 CCC(C#C)C1CCC1       2.46015    1.075830    0.792140   0.6164   92.02 -0.2556  0.0556  0.3112  1519.8307  0.204403 -351.119717 -351.109551 -351.108607 -351.155103  37.938 -2193.110697 -2207.173801 -2220.214693 -2039.574932
99662    gdb_99663                 CCC(C#C)C1CCO1       2.62000    1.163120    0.949510   1.4573   83.95 -0.2432  0.0526  0.2958  1344.2814  0.180765 -387.042341 -387.032429 -387.031485 -387.077644  36.048 -2008.223328 -2020.668086 -2032.522986 -1867.750418
99663    gdb_99664                 CCC(C#C)C1COC1       2.46280    1.095150    0.808270   1.7356   84.11 -0.2456  0.0476  0.2932  1452.9527  0.180639 -387.037314 -387.027265 -387.026320 -387.073295  36.060 -2005.068840 -2017.427630 -2029.281902 -1865.021381
99664    gdb_99665                 CCC(C#N)C1CCC1       2.51442    1.071050    0.794700   3.9789   86.73 -0.2994  0.0375  0.3369  1495.1527  0.194288 -367.229096 -367.219300 -367.218356 -367.264307  35.807 -2113.142833 -2126.548935 -2138.996831 -1965.874628
99665    gdb_99666                 CCC(C#N)C1CCO1       2.69349    1.164670    0.959200   3.7371   78.86 -0.2597  0.0347  0.2944  1316.5562  0.170523 -403.151480 -403.141894 -403.140950 -403.186725  33.978 -1928.104861 -1939.865007 -1951.126911 -1793.972930
99666    gdb_99667                 CCC(C#N)C1COC1       2.51007    1.094820    0.814950   3.3619   78.92 -0.2584  0.0289  0.2873  1424.4657  0.170411 -403.145375 -403.135663 -403.134719 -403.181386  33.979 -1924.273919 -1935.954999 -1947.216903 -1790.622659
99667    gdb_99668                 CCC(C#N)N1CCC1       1.93939    1.410930    0.966490   3.2030   83.24 -0.2349  0.0330  0.2679  1315.4871  0.182575 -383.265024 -383.255341 -383.254396 -383.300035  34.921 -1987.083805 -1999.671635 -2011.525908 -1846.067472
99668    gdb_99669                 CNC(C#N)C1CCC1       2.53728    1.103670    0.814080   3.1439   83.76 -0.2465  0.0302  0.2767  1448.9753  0.182948 -383.264327 -383.254560 -383.253616 -383.299637  35.204 -1986.646431 -1999.181551 -2011.036451 -1845.817724
99669    gdb_99670                 CNC(C#N)C1CCO1       2.67471    1.227900    0.999640   2.8302   75.61 -0.2456  0.0295  0.2751  1258.1765  0.159464 -419.187347 -419.177921 -419.176977 -419.222284  33.253 -1802.007555 -1812.978923 -1823.647831 -1674.059725
99670    gdb_99671                 CNC(C#N)C1COC1       2.49005    1.150760    0.848970   2.7759   76.01 -0.2555  0.0212  0.2767  1364.7452  0.159261 -419.181062 -419.171493 -419.170549 -419.216587  33.305 -1798.063661 -1808.945295 -1819.614203 -1670.484806
99671    gdb_99672                 COC(C#C)C1CCC1       1.98867    1.368460    0.852380   1.4307   85.23 -0.2475  0.0391  0.2866  1386.1429  0.180387 -387.027224 -387.017277 -387.016332 -387.062644  36.285 -1998.737274 -2011.160070 -2023.014342 -1858.337783
99672    gdb_99673                 COC(C#C)C1CCO1       2.52065    1.208760    0.869360   1.4755   78.09 -0.2468  0.0305  0.2773  1349.0895  0.156637 -422.952609 -422.942829 -422.941885 -422.988111  34.516 -1815.582457 -1826.332314 -1837.001222 -1688.349360
99673    gdb_99674                 COC(C#C)C1COC1       2.00455    1.405260    0.865960   0.8830   77.36 -0.2496  0.0305  0.2800  1322.2827  0.156585 -422.944499 -422.934756 -422.933812 -422.979927  34.431 -1810.493359 -1821.266434 -1831.935342 -1683.213826
99674    gdb_99675                 COC(C#N)C1CCC1       2.56024    1.134350    0.828920   3.3337   80.29 -0.2841  0.0168  0.3009  1410.4056  0.170124 -403.139592 -403.129960 -403.129016 -403.174843  34.266 -1920.645034 -1932.376315 -1943.638219 -1786.516868
99675    gdb_99676                 COC(C#N)C1CCO1       2.57343    1.204270    0.874050   4.7509   72.85 -0.2644  0.0104  0.2748  1323.5912  0.146289 -439.058868 -439.049403 -439.048458 -439.094276  32.556 -1733.656765 -1743.715107 -1753.790391 -1612.742056
99676    gdb_99677                 COC(C#N)C1COC1       2.52588    1.183800    0.866790   2.4955   72.48 -0.2603  0.0079  0.2682  1324.7816  0.146395 -439.055946 -439.046509 -439.045565 -439.091362  32.391 -1731.823184 -1741.899096 -1751.975008 -1610.913494
99677    gdb_99678                 NCC(C#N)N1CCC1       1.95368    1.427860    0.975160   3.4237   79.70 -0.2368  0.0301  0.2668  1279.3657  0.172053 -399.307281 -399.297815 -399.296871 -399.341988  34.246 -1864.996281 -1876.831101 -1888.093005 -1730.166560
99678    gdb_99679                 OCC(C#C)C1CCC1       2.60471    1.057340    0.790520   1.5770   84.74 -0.2566  0.0450  0.3016  1466.1110  0.181402 -387.042326 -387.032558 -387.031614 -387.077372  36.314 -2008.213915 -2020.749035 -2032.603935 -1867.579736
99679    gdb_99680                 OCC(C#C)C1CCO1       2.68906    1.162200    0.955210   2.4077   76.50 -0.2487  0.0412  0.2898  1283.7998  0.157587 -422.964636 -422.955060 -422.954116 -422.999714  34.550 -1823.129508 -1834.007377 -1844.676285 -1695.630347
99680    gdb_99681                 OCC(C#C)C1COC1       2.61277    1.073520    0.804280   1.8927   76.92 -0.2505  0.0358  0.2862  1401.7624  0.157621 -422.959302 -422.949659 -422.948715 -422.994817  34.455 -1819.782375 -1830.618201 -1841.287109 -1692.557435
99681    gdb_99682                 OCC(C#N)C1CCC1       2.63136    1.056750    0.792810   3.4190   79.45 -0.2794  0.0274  0.3068  1442.6693  0.171059 -403.150416 -403.140941 -403.139997 -403.185422  34.348 -1927.437192 -1939.266991 -1950.528895 -1793.155286
99682    gdb_99683                 OCC(C#N)C1CCO1       2.75173    1.163310    0.963290   3.3875   71.44 -0.2650  0.0241  0.2891  1258.6827  0.147222 -439.072535 -439.063237 -439.062293 -439.107595  32.605 -1742.232930 -1752.396066 -1762.471978 -1621.099848
99683    gdb_99684                 OCC(C#N)C1COC1       2.64144    1.072330    0.806890   2.3623   71.76 -0.2627  0.0173  0.2799  1378.6411  0.147160 -439.066115 -439.056729 -439.055785 -439.101808  32.539 -1738.204323 -1748.312238 -1758.388150 -1617.468453
99684    gdb_99685                 OCC(C#N)N1CCC1       2.23433    1.347230    1.072710   4.2154   75.78 -0.2410  0.0302  0.2712  1206.6556  0.159388 -419.183735 -419.174390 -419.173446 -419.218516  33.419 -1799.740993 -1810.763188 -1821.432096 -1671.695271
99685    gdb_99686                  CC#CC(CO)C#CC       1.85844    0.869470    0.615340   2.0142   89.73 -0.2410  0.0399  0.2809  1845.0929  0.155600 -385.838744 -385.827190 -385.826245 -385.878725  38.251 -1880.806998 -1890.444281 -1901.112562 -1756.640537
99686    gdb_99687                  CCC(C#CC)C#CC       1.72672    0.891180    0.611050   0.2970   97.01 -0.2375  0.0479  0.2854  1906.7555  0.178636 -349.915044 -349.903052 -349.902108 -349.955667  39.866 -2065.019167 -2076.159335 -2088.014235 -1928.140629
99687    gdb_99688                  CC#CC(C#CC)OC       1.78753    0.913750    0.625510   1.3451   90.61 -0.2447  0.0224  0.2671  1835.4803  0.154520 -385.823291 -385.811564 -385.810620 -385.863782  38.145 -1871.110101 -1880.638825 -1891.307733 -1747.263670
99688    gdb_99689        CC#CC(C[NH3+])C([O-])=O       2.53075    0.967150    0.723470   6.1326   77.28 -0.2437  0.0269  0.2706  1556.0779  0.146435 -439.094793 -439.084628 -439.083684 -439.131657  35.172 -1756.200026 -1765.819111 -1775.895023 -1636.198970
99689    gdb_99690                CC#CC(CO)C(C)=O       2.28291    0.992740    0.730510   3.7692   81.18 -0.2417 -0.0270  0.2147  1569.0407  0.155579 -423.023697 -423.012765 -423.011821 -423.061822  37.270 -1860.190817 -1870.217783 -1880.886691 -1734.603676
99690    gdb_99691                CC#CC(CO)C(N)=O       2.45954    0.975710    0.723320   3.9777   77.56 -0.2357  0.0359  0.2716  1555.0867  0.145152 -439.089807 -439.079006 -439.078062 -439.127763  37.096 -1753.071266 -1762.291256 -1772.367168 -1633.755450
99691    gdb_99692                CCC(C#CC)C(C)=O       1.70297    1.174080    0.745620   2.7752   88.08 -0.2336 -0.0120  0.2216  1595.3544  0.178006 -387.098015 -387.086328 -387.085384 -387.137787  39.374 -2043.159264 -2054.490194 -2066.345094 -1905.490692
99692    gdb_99693                CCC(C#CC)C(N)=O       1.86319    1.141190    0.737050   3.9029   84.86 -0.2348  0.0346  0.2694  1566.8496  0.168284 -403.171942 -403.160672 -403.159727 -403.210231  38.735 -1940.944950 -1951.648371 -1962.909648 -1808.723156
99693    gdb_99694        C[NH2+]C(C#CC)C([O-])=O       2.13955    1.020710    0.788690   5.1290   78.06 -0.2438  0.0102  0.2540  1517.9521  0.145530 -439.085864 -439.075377 -439.074432 -439.123817  35.426 -1750.596998 -1760.014025 -1770.089310 -1631.279299
99694    gdb_99695                COC(C#CC)C(C)=O       2.15894    0.999480    0.809850   1.9319   82.32 -0.2315 -0.0241  0.2074  1529.4431  0.153942 -423.006253 -422.994671 -422.993727 -423.046610  37.802 -1849.244550 -1858.863636 -1869.532544 -1725.058009
99695    gdb_99696                COC(C#CC)C(N)=O       2.17021    1.023180    0.803530   2.7514   78.41 -0.2319  0.0157  0.2475  1505.6216  0.144186 -439.079872 -439.068809 -439.067865 -439.118496  37.156 -1746.836964 -1755.892546 -1765.968458 -1627.940324
99696    gdb_99697                 CC#CC(CO)C(C)C       1.87335    1.009230    0.780010   1.5112   90.71 -0.2425  0.0590  0.3015  1621.3111  0.202216 -388.272552 -388.260525 -388.259581 -388.311641  41.630 -2152.340182 -2165.234865 -2178.275757 -2000.872060
99697    gdb_99698                 CC#CC(CO)C(C)O       2.24089    0.950510    0.696860   2.7771   84.16 -0.2389  0.0531  0.2920  1647.7999  0.179742 -424.203953 -424.192781 -424.191837 -424.241417  39.492 -1972.960460 -1984.613929 -1996.468829 -1833.587573
99698    gdb_99699                 CCC(C#CC)C(C)C       1.76686    1.077500    0.707030   0.2648   98.53 -0.2406  0.0615  0.3022  1727.3174  0.225621 -352.350371 -352.338168 -352.337224 -352.389964  42.874 -2337.505538 -2352.067512 -2366.294396 -2173.238742
99699    gdb_99700                 CCC(C#CC)C(C)O       1.49247    1.259560    0.812200   1.7274   90.77 -0.2470  0.0505  0.2975  1580.1799  0.202373 -388.280531 -388.268755 -388.267811 -388.318476  41.433 -2157.347077 -2170.399264 -2183.440156 -2005.161084
99700    gdb_99701                 COC(C#CC)C(C)C       2.06838    1.005420    0.773320   1.4315   91.59 -0.2472  0.0452  0.2924  1628.1715  0.201780 -388.266429 -388.254507 -388.253563 -388.304777  41.170 -2148.497945 -2161.458516 -2174.499408 -1996.564838
99701    gdb_99702                 COC(C#CC)C(C)O       1.94012    1.084200    0.728780   1.7342   84.76 -0.2440  0.0433  0.2873  1612.1018  0.177870 -424.189963 -424.178170 -424.177226 -424.228575  40.172 -1964.181609 -1975.445395 -1987.300295 -1825.529103
99702    gdb_99703                 CC#CC(CO)C1CC1       2.23640    0.954830    0.698020   1.7934   87.99 -0.2407  0.0584  0.2991  1656.4615  0.180631 -387.049320 -387.038649 -387.037705 -387.086731  37.634 -2012.602713 -2024.571192 -2036.426092 -1873.452592
99703    gdb_99704                 CC#CC(CO)C1CN1       2.38467    0.936140    0.700870   2.1941   84.45 -0.2443  0.0505  0.2949  1629.3824  0.169842 -403.090615 -403.080230 -403.079286 -403.127710  36.418 -1889.911526 -1901.170292 -1912.432196 -1756.940486
99704    gdb_99705                 CC#CC(CO)C1CO1       2.51931    0.911500    0.701110   3.3197   81.02 -0.2454  0.0482  0.2935  1617.4454  0.156962 -422.973887 -422.963605 -422.962661 -423.011830  35.586 -1828.934594 -1839.369441 -1850.038349 -1703.233246
99705    gdb_99706                 CC#CC(CO)N1CC1       1.93672    1.217170    0.896460   1.6746   83.78 -0.2382  0.0479  0.2861  1405.9944  0.168826 -403.082417 -403.071926 -403.070982 -403.120130  36.487 -1884.767207 -1895.959458 -1907.221362 -1752.183968
99706    gdb_99707                 CCC(C#CC)C1CC1       1.81336    1.064820    0.708860   0.2539   95.21 -0.2396  0.0605  0.3001  1691.3125  0.203626 -351.127401 -351.116326 -351.115381 -351.165196  39.123 -2197.932476 -2211.425175 -2224.465439 -2045.908381
99707    gdb_99708                 CCC(C#CC)C1CO1       2.02235    1.081690    0.770320   1.6063   87.63 -0.2429  0.0572  0.3001  1569.7181  0.179846 -387.047517 -387.036736 -387.035792 -387.085159  37.247 -2011.471314 -2023.370768 -2035.225668 -1872.466148
99708    gdb_99709                 CCC(C#CC)N1CC1       2.26775    0.996750    0.722290   0.9949   92.30 -0.2295  0.0536  0.2831  1643.2485  0.191678 -367.159123 -367.148253 -367.147309 -367.196951  38.145 -2069.234145 -2081.966303 -2094.414199 -1923.608132
99709    gdb_99710                 COC(C#CC)C1CC1       2.19690    1.004080    0.719430   1.0238   88.66 -0.2403  0.0483  0.2886  1633.7006  0.179545 -387.037127 -387.026312 -387.025368 -387.074736  37.495 -2004.951496 -2016.829614 -2028.684514 -1865.925622
99710    gdb_99711                 COC(C#CC)C1CN1       1.63306    1.374340    0.817320   3.2284   84.11 -0.2396  0.0340  0.2736  1470.6282  0.168773 -403.080681 -403.070155 -403.069211 -403.117656  36.237 -1883.677852 -1894.848139 -1906.110043 -1750.631511
99711    gdb_99712                 COC(C#CC)C1CO1       1.96874    1.089430    0.734770   1.5233   81.47 -0.2515  0.0353  0.2868  1568.9235  0.155676 -422.960253 -422.949655 -422.948711 -422.997903  35.694 -1820.379136 -1830.615690 -1841.284598 -1694.493928
99712    gdb_99713              CC(=O)C(CO)C(=O)C       1.92216    1.415950    0.952800   3.2832   72.54 -0.2547 -0.0384  0.2162  1285.1995  0.155203 -460.200588 -460.190051 -460.189106 -460.237054  36.721 -1834.515659 -1844.789864 -1855.458144 -1707.631457
99713    gdb_99714              CC(=O)C(CO)C(N)=O       1.95778    1.436030    0.964050   4.2017   68.84 -0.2554 -0.0276  0.2278  1245.0807  0.145102 -476.273326 -476.263028 -476.262084 -476.309502  36.283 -1731.555237 -1741.090236 -1751.166148 -1610.866431
99714    gdb_99715              CCC(C(=O)C)C(=O)C       1.77094    1.434090    0.964200   3.9713   79.50 -0.2438 -0.0262  0.2176  1341.8800  0.177856 -424.275057 -424.263818 -424.262874 -424.312522  38.790 -2017.578859 -2029.190286 -2041.045186 -1878.206601
99715    gdb_99716              CCC(C(C)=O)C(N)=O       1.80779    1.469620    0.963370   4.8060   75.78 -0.2440 -0.0124  0.2315  1304.3276  0.167674 -440.347153 -440.336160 -440.335216 -440.384407  38.383 -1914.215577 -1925.092190 -1936.354095 -1781.088288
99716    gdb_99717      CCC(C(N)=[NH2+])C([O-])=O       2.70543    0.648730    0.562730   0.3966   76.89 -0.1859  0.0452  0.2311  1964.2820  0.156035 -456.409015 -456.397254 -456.396310 -456.449564  39.069 -1804.430367 -1813.935874 -1824.604782 -1679.748094
99717    gdb_99718              CCC(C(=O)N)C(=O)N       1.98002    1.327770    1.155840   3.4673   72.21 -0.2393  0.0111  0.2504  1201.2103  0.158588 -456.424323 -456.413969 -456.413024 -456.460270  37.032 -1814.036275 -1824.424687 -1835.092967 -1686.466206
99718    gdb_99719              CCN(C(=N)C)C(=O)C       1.84255    1.675490    0.955700   1.4420   82.43 -0.2435 -0.0071  0.2364  1288.7759  0.181333 -420.452699 -420.442447 -420.441503 -420.488311  37.481 -1968.175703 -1980.405854 -1992.260754 -1827.280480
99719    gdb_99720              CCN(C(=N)C)C(=O)N       1.90608    1.671440    0.962900   3.6600   78.43 -0.2391  0.0063  0.2455  1254.2467  0.170795 -436.524812 -436.514894 -436.513949 -436.559832  36.728 -1864.823089 -1876.373647 -1887.634923 -1729.933754
99720    gdb_99721              CCN(C(=O)C)C(=O)C       1.90545    1.566840    0.962650   5.8330   77.37 -0.2340 -0.0168  0.2172  1281.2495  0.168024 -440.339821 -440.329455 -440.328511 -440.375495  37.179 -1909.614681 -1920.884743 -1932.146647 -1775.495927
99721    gdb_99722              CCN(C(=O)C)C(=O)N       1.91132    1.681370    0.966440   2.2169   73.71 -0.2627 -0.0076  0.2551  1234.0063  0.158389 -456.428963 -456.419079 -456.418135 -456.463916  36.036 -1816.947917 -1827.631258 -1838.300166 -1688.754103
99722    gdb_99723              CCN(C(=O)N)C(=O)N       1.90892    1.740670    0.971820   3.0796   70.00 -0.2578  0.0194  0.2772  1200.3809  0.147860 -472.494445 -472.484717 -472.483773 -472.529384  35.629 -1709.434290 -1719.326342 -1729.402254 -1587.609065
99723    gdb_99724              CC(=O)C(C(=O)C)NC       1.69319    1.510380    1.014010   1.4651   77.10 -0.2259 -0.0387  0.1872  1293.4086  0.166895 -440.315383 -440.304404 -440.303460 -440.352644  37.879 -1894.279616 -1905.165015 -1916.426919 -1761.156719
99724    gdb_99725              CNC(C(C)=O)C(N)=O       1.72968    1.549160    0.997690   2.1396   73.79 -0.2304 -0.0247  0.2058  1266.1349  0.157280 -456.393471 -456.383058 -456.382114 -456.429781  36.758 -1794.676368 -1805.027756 -1815.696664 -1667.334084
99725    gdb_99726      CNC(C(N)=[NH2+])C([O-])=O       1.55186    1.160940    0.778030   0.6101   72.42 -0.1835  0.0411  0.2245  1498.8976  0.144837 -472.447118 -472.435447 -472.434503 -472.487965  38.250 -1679.736171 -1688.408973 -1698.484885 -1561.618270
99726    gdb_99727              CNC(C(=O)N)C(=O)N       1.75471    1.640930    0.982040   1.7230   69.75 -0.2329  0.0116  0.2445  1229.9155  0.147989 -472.471036 -472.461348 -472.460404 -472.506020  35.384 -1694.744932 -1704.662084 -1714.737996 -1572.947945
99727    gdb_99728      C[NH2+]C(C(N)=O)C([O-])=O       1.82295    1.666590    0.995640   5.4682   66.12 -0.2383  0.0030  0.2413  1190.0083  0.135132 -492.340558 -492.331489 -492.330545 -492.374758  32.619 -1625.139751 -1634.556779 -1644.039695 -1509.588361
99728    gdb_99729              CC(=O)C(C(=O)C)OC       1.84631    1.497530    1.017290   3.7312   72.62 -0.2388 -0.0283  0.2104  1254.4199  0.153588 -460.187065 -460.175986 -460.175042 -460.224522  37.339 -1826.029855 -1835.963950 -1846.632858 -1699.767514
99729    gdb_99730              COC(C(C)=O)C(N)=O       1.88187    1.585340    0.982510   1.6339   70.32 -0.2429 -0.0329  0.2099  1231.1692  0.144467 -476.264931 -476.254774 -476.253830 -476.300530  35.932 -1726.287299 -1735.910777 -1745.986689 -1605.236420
99730    gdb_99731      COC(C(N)=[NH2+])C([O-])=O       2.77606    0.629920    0.625010   0.9601   69.84 -0.1790  0.0453  0.2243  1842.0156  0.132231 -492.321846 -492.310343 -492.309399 -492.362043  37.448 -1613.397803 -1621.287473 -1630.770389 -1501.609584
99731    gdb_99732              COC(C(=O)N)C(=O)N       1.98710    1.473040    1.030910   5.7723   66.77 -0.2389 -0.0018  0.2371  1198.6610  0.134248 -492.324012 -492.314075 -492.313131 -492.359320  35.442 -1614.756987 -1623.629337 -1633.112253 -1499.900877
99732    gdb_99733      NC(=[NH2+])C(CO)C([O-])=O       3.09999    0.631110    0.539610   1.9894   70.06 -0.1914  0.0455  0.2369  1929.3764  0.132604 -492.329865 -492.318383 -492.317439 -492.370441  37.787 -1618.429797 -1626.332646 -1635.815562 -1506.879405
99733    gdb_99734            C(C(C(=O)N)C(=O)N)O       2.03551    1.503840    0.913700   3.1270   65.80 -0.2462  0.0150  0.2611  1226.8559  0.136062 -492.350361 -492.341026 -492.340082 -492.385130  34.540 -1631.291222 -1640.541332 -1650.024248 -1516.096885
99734    gdb_99735      NC(=O)C(C[NH3+])C([O-])=O       2.11324    1.483030    0.904140   3.5551   65.26 -0.2503  0.0088  0.2591  1230.1891  0.136861 -492.355126 -492.346205 -492.345261 -492.389797  32.833 -1634.281302 -1643.791201 -1653.274117 -1519.025469
99735    gdb_99736       CC(C)C(C[NH3+])C([O-])=O       1.96952    1.340840    0.879630   5.9524   78.51 -0.2475  0.0269  0.2744  1381.3976  0.193941 -441.527698 -441.517520 -441.516576 -441.562747  37.986 -2027.166569 -2040.331708 -2052.779604 -1879.284661
99736    gdb_99737               CC(C)C(CO)C(C)=O       1.71128    1.339700    1.037120   1.7175   81.95 -0.2386 -0.0137  0.2250  1346.9657  0.202299 -425.448105 -425.436671 -425.435727 -425.484887  40.893 -2125.825417 -2139.091585 -2152.132477 -1972.653608
99737    gdb_99738               CC(C)C(CO)C(N)=O       1.98274    1.193980    1.033750   2.2220   78.55 -0.2421  0.0322  0.2743  1329.6447  0.191946 -441.520611 -441.509253 -441.508309 -441.557447  40.610 -2022.719413 -2035.144091 -2047.591987 -1875.958863
99738    gdb_99739       CC([NH3+])C(CO)C([O-])=O       1.97133    1.419230    0.876300   6.5544   71.59 -0.2541  0.0160  0.2701  1321.3539  0.171097 -477.459910 -477.450386 -477.449442 -477.494357  35.692 -1848.295757 -1860.093553 -1871.355457 -1713.151026
99739    gdb_99740       CC(O)C(C[NH3+])C([O-])=O       2.04515    1.383580    0.871750   6.4044   71.58 -0.2527  0.0145  0.2672  1327.3219  0.170907 -477.461886 -477.452282 -477.451337 -477.496565  35.796 -1849.535714 -1861.283310 -1872.544587 -1714.536566
99740    gdb_99741               CC(O)C(CO)C(C)=O       1.85529    1.398720    1.041760   2.8091   75.01 -0.2545 -0.0314  0.2231  1276.2336  0.180057 -461.382786 -461.372173 -461.371229 -461.418846  38.335 -1948.503924 -1960.507543 -1972.362443 -1807.993991
99741    gdb_99742               CC(O)C(CO)C(N)=O       2.12145    1.197310    1.040990   1.6715   71.32 -0.2439  0.0245  0.2684  1269.5707  0.169254 -477.452193 -477.441470 -477.440526 -477.488094  38.757 -1843.453270 -1854.498683 -1865.760587 -1709.220937
99742    gdb_99743               CCC(C(C)C)C(C)=O       1.77746    1.325570    0.925510   2.3660   89.23 -0.2371 -0.0090  0.2282  1446.7654  0.225324 -389.527904 -389.516134 -389.515190 -389.565182  42.341 -2312.233241 -2327.066298 -2341.293182 -2146.257738
99743    gdb_99744               CCC(C(C)C)C(N)=O       1.77442    1.392830    0.993760   3.2335   85.35 -0.2392  0.0344  0.2737  1365.6752  0.215288 -405.599918 -405.588280 -405.587336 -405.636861  41.912 -2208.818502 -2222.845211 -2236.479099 -2049.010158
99744    gdb_99745       CCC(C(C)[NH3+])C([O-])=O       1.89096    1.364040    0.906120  14.0780   82.62 -0.1690 -0.0239  0.1451  1366.8531  0.192323 -441.458802 -441.447882 -441.446938 -441.495209  39.317 -1983.933709 -1996.633237 -2009.081133 -1836.903958
99745    gdb_99746               CCC(C(C)O)C(C)=O       1.76006    1.355040    0.932600   1.9204   82.25 -0.2399 -0.0123  0.2276  1396.2872  0.201756 -425.455120 -425.443568 -425.442623 -425.492218  41.165 -2130.227393 -2143.419514 -2156.459779 -1977.253876
99746    gdb_99747               CCC(C(C)O)C(N)=O       1.82364    1.396390    1.005490   2.3816   78.36 -0.2411  0.0315  0.2726  1312.3369  0.191787 -441.527246 -441.515896 -441.514952 -441.563944  40.720 -2026.882935 -2039.312634 -2051.760530 -1880.035789
99747    gdb_99748        CCC([NH+](C)C)C([O-])=O       1.89137    1.483690    1.052810   4.6904   78.49 -0.2435  0.0196  0.2631  1265.3862  0.193039 -441.511727 -441.501404 -441.500460 -441.546738  37.917 -2017.144623 -2030.218773 -2042.666669 -1869.238869
99748    gdb_99749               CCN(C(C)C)C(=O)C       1.79607    1.408760    0.974570   3.4315   86.88 -0.2293  0.0360  0.2654  1379.6434  0.215159 -405.591390 -405.580162 -405.579218 -405.627566  41.061 -2203.467106 -2217.751093 -2231.384981 -2043.177462
99749    gdb_99750               CCN(C(C)C)C(=O)N       1.84961    1.390390    1.000480   3.5338   83.09 -0.2271  0.0627  0.2898  1341.5695  0.204598 -421.655075 -421.644061 -421.643117 -421.691130  40.572 -2094.825845 -2108.354939 -2121.395831 -1940.837646
99750    gdb_99751               CN(C)C(CO)C(C)=O       1.84252    1.394330    0.969510   3.3009   78.65 -0.2127 -0.0255  0.1873  1332.4837  0.190990 -441.483152 -441.472115 -441.471171 -441.519508  39.402 -1999.213554 -2011.839662 -2024.287558 -1852.151799
99751    gdb_99752               CN(C)C(CO)C(N)=O       2.00893    1.354480    0.977010   3.1077   75.17 -0.2099  0.0316  0.2415  1288.5576  0.180920 -457.554900 -457.544076 -457.543132 -457.590861  39.194 -1895.631898 -1907.502486 -1919.357386 -1754.699652
99752    gdb_99753        C[NH+](C)C(CO)C([O-])=O       1.94565    1.501720    1.074110   3.8026   71.56 -0.2447  0.0104  0.2550  1208.3814  0.169613 -477.436319 -477.426273 -477.425329 -477.471344  36.424 -1833.492192 -1844.962429 -1856.224333 -1698.710161
99753    gdb_99754       C[NH2+]C(C(C)C)C([O-])=O       1.87448    1.343810    1.078970   4.8992   78.32 -0.2461  0.0201  0.2662  1296.8742  0.192926 -441.522937 -441.512358 -441.511414 -441.558609  38.342 -2024.178999 -2037.092507 -2049.540403 -1876.688029
99754    gdb_99755       C[NH2+]C(C(C)O)C([O-])=O       1.87313    1.450290    0.974250   4.1073   71.19 -0.2433  0.0159  0.2592  1278.6160  0.169788 -477.452693 -477.442548 -477.441604 -477.488243  36.665 -1843.767024 -1855.175138 -1866.437042 -1709.314436
99755    gdb_99756               COC(C(C)C)C(C)=O       1.77262    1.435580    0.954490   2.8218   82.93 -0.2347 -0.0183  0.2164  1374.3861  0.201397 -425.441171 -425.429702 -425.428758 -425.477951  40.658 -2121.474270 -2134.718475 -2147.759367 -1968.301205
99756    gdb_99757               COC(C(C)C)C(N)=O       1.85581    1.358240    1.052550   3.6826   79.17 -0.2366  0.0268  0.2634  1309.7690  0.190873 -441.515635 -441.504102 -441.503158 -441.552570  40.502 -2019.596928 -2031.911793 -2044.359689 -1872.898502
99757    gdb_99758       COC(C(C)[NH3+])C([O-])=O       1.99905    1.383220    1.040710   5.2617   71.94 -0.2394  0.0170  0.2564  1253.1184  0.169751 -477.448790 -477.438625 -477.437681 -477.484162  36.427 -1841.317856 -1852.713420 -1863.975324 -1706.753571
99758    gdb_99759               COC(C(C)O)C(C)=O       1.82944    1.462190    1.012500   2.8361   75.60 -0.2369 -0.0152  0.2217  1295.1115  0.178234 -461.371767 -461.360674 -461.359730 -461.408211  39.185 -1941.589402 -1953.291817 -1965.146717 -1801.320433
99759    gdb_99760               COC(C(C)O)C(N)=O       2.00948    1.347450    1.041320   2.0128   72.02 -0.2334  0.0218  0.2552  1259.7841  0.168840 -477.447551 -477.436881 -477.435937 -477.484305  38.020 -1840.540373 -1851.619044 -1862.880948 -1706.843305
99760    gdb_99761                CC(C)C(CO)C(C)C       1.80098    1.223350    0.881070   1.4278   92.23 -0.2593  0.0727  0.3320  1514.0846  0.249648 -390.694306 -390.682260 -390.681316 -390.732031  44.465 -2416.309373 -2432.746344 -2448.159220 -2237.243405
99761    gdb_99762                CC(C)C(CO)C(C)O       1.75359    1.248040    0.910070   1.6599   85.44 -0.2541  0.0684  0.3226  1461.7913  0.225782 -426.623893 -426.612047 -426.611103 -426.660821  43.419 -2235.791349 -2250.576089 -2264.802973 -2069.340194
99762    gdb_99763                CC(O)C(CO)C(C)O       1.75227    1.429700    1.022020   4.0584   77.49 -0.2470  0.0503  0.2973  1314.7015  0.204311 -462.560227 -462.549470 -462.548526 -462.595324  40.647 -2059.507128 -2073.197492 -2086.238384 -1905.021943
99763    gdb_99764                CCC(C(C)C)C(C)C       1.44591    1.397780    0.894460   0.1313   99.10 -0.2866  0.0788  0.3654  1563.9323  0.273169 -354.769523 -354.757294 -354.756350 -354.806703  45.777 -2599.841951 -2617.941820 -2634.540688 -2407.319052
99764    gdb_99765                CCC(C(C)C)C(C)O       1.51170    1.335190    0.981010   1.5313   92.18 -0.2601  0.0648  0.3249  1482.2332  0.249257 -390.702540 -390.690375 -390.689431 -390.740313  44.695 -2421.476282 -2437.838580 -2453.251456 -2242.440435
99765    gdb_99766                CCC(C(C)O)C(C)O       1.71515    1.289810    1.022320   0.3634   85.39 -0.2520  0.0670  0.3189  1398.6319  0.225880 -426.628648 -426.616880 -426.615936 -426.665465  43.391 -2238.775154 -2253.608840 -2267.835724 -2072.254346
99766    gdb_99767                CC(C)C(C(C)C)OC       1.76178    1.324340    0.917170   0.9103   92.34 -0.2420  0.0780  0.3201  1482.3628  0.248638 -390.695878 -390.683735 -390.682791 -390.732915  44.390 -2417.295817 -2433.671920 -2449.084796 -2237.798123
99767    gdb_99768                COC(C(C)C)C(C)O       1.79300    1.356540    0.918470   1.3768   85.02 -0.2460  0.0762  0.3221  1427.1089  0.225666 -426.624381 -426.612686 -426.611742 -426.660942  42.818 -2236.097574 -2250.977067 -2265.203951 -2069.416123
99768    gdb_99769                COC(C(C)O)C(C)O       1.82878    1.325440    0.953340   2.1155   78.36 -0.2466  0.0733  0.3200  1377.8901  0.201887 -462.552479 -462.540864 -462.539919 -462.589241  41.741 -2054.645189 -2067.797150 -2080.837414 -1901.204805
99769    gdb_99770                CC(C)C(CO)C1CC1       1.86287    1.339350    0.834100   1.7260   88.65 -0.2522  0.0849  0.3371  1469.8668  0.227872 -389.477496 -389.466735 -389.465791 -389.513292  40.551 -2280.601767 -2296.067981 -2310.294865 -2113.696296
99770    gdb_99771                CC(C)C(CO)C1CO1       2.01155    1.294760    0.849550   3.2572   81.59 -0.2505  0.0732  0.3237  1419.1364  0.204018 -425.403886 -425.393441 -425.392497 -425.439537  38.606 -2098.077597 -2111.964371 -2125.005263 -1944.196074
99771    gdb_99772                CC(C)C(CO)N1CC1       1.85799    1.426450    0.950900   2.3450   85.68 -0.2440  0.0812  0.3252  1362.2232  0.216358 -405.516419 -405.506034 -405.505090 -405.551909  39.100 -2156.422128 -2171.235106 -2184.868994 -1995.702013
99772    gdb_99773                CC(O)C(CO)C1CC1       1.83248    1.340240    0.920000   2.5295   81.16 -0.2470  0.0693  0.3164  1376.7904  0.204257 -425.405763 -425.395171 -425.394227 -425.441309  39.459 -2099.255431 -2113.049961 -2126.090853 -1945.308020
99773    gdb_99774                CC(O)C(CO)C1CN1       1.82527    1.455150    1.026570   1.2443   77.26 -0.2472  0.0584  0.3056  1278.0402  0.194066 -441.444178 -441.434068 -441.433124 -441.479347  37.733 -1974.757018 -1987.964827 -2000.412723 -1826.950410
99774    gdb_99775                CC(O)C(CO)C1CO1       2.05540    1.313250    0.864000   3.6427   74.88 -0.2526  0.0636  0.3163  1362.4428  0.180414 -461.330746 -461.320557 -461.319612 -461.366264  37.355 -1915.848355 -1928.118039 -1939.972311 -1774.998313
99775    gdb_99776                CC(O)C(CO)N1CC1       1.95963    1.453750    1.098230   2.0969   78.30 -0.2306  0.0733  0.3039  1238.5337  0.193371 -441.444578 -441.434694 -441.433750 -441.479344  37.346 -1975.008021 -1988.357648 -2000.805544 -1826.948528
99776    gdb_99777                CCC(C(C)C)C1CC1       1.68067    1.319800    0.902780   0.1076   95.69 -0.2677  0.0812  0.3489  1500.0078  0.250909 -353.554615 -353.543468 -353.542524 -353.590816  42.054 -2465.327866 -2482.329595 -2497.742471 -2285.561598
99777    gdb_99778                CCC(C(C)C)C1CO1       1.67933    1.338490    0.929080   1.8072   88.70 -0.2599  0.0785  0.3384  1445.6996  0.226819 -389.478344 -389.467273 -389.466329 -389.515792  40.370 -2281.133894 -2296.405581 -2310.632465 -2115.265068
99778    gdb_99779                CCC(C(C)O)C1CC1       1.83764    1.236880    0.898400   1.3541   88.71 -0.2532  0.0757  0.3289  1467.6346  0.227143 -389.482782 -389.471755 -389.470811 -389.518965  40.989 -2283.918779 -2299.218076 -2313.444960 -2117.256154
99779    gdb_99780                CCC(C(C)O)C1CO1       1.83988    1.371250    0.884540   1.3506   81.50 -0.2610  0.0722  0.3331  1395.3226  0.203448 -425.405699 -425.394985 -425.394041 -425.441853  39.136 -2099.215270 -2112.933245 -2125.974137 -1945.649385
99780    gdb_99781                CCC(C(C)O)N1CC1       1.86217    1.393520    0.873030   1.1761   85.77 -0.2332  0.0696  0.3027  1417.5860  0.215527 -405.516307 -405.505640 -405.504696 -405.551928  39.849 -2156.351847 -2170.987867 -2184.621755 -1995.713936
99781    gdb_99782                COC(C(C)C)C1CC1       2.09785    1.294520    0.965080   1.0430   88.84 -0.2460  0.0781  0.3241  1387.4699  0.226773 -389.473060 -389.462020 -389.461075 -389.509241  40.498 -2277.818137 -2293.109276 -2307.335533 -2111.154257
99782    gdb_99783                COC(C(C)C)C1CN1       1.85683    1.437340    0.872070   1.5589   85.85 -0.2446  0.0740  0.3186  1415.1821  0.215743 -405.514378 -405.503665 -405.502721 -405.550007  39.444 -2155.141382 -2169.748537 -2183.382425 -1994.508491
99783    gdb_99784                COC(C(C)C)C1CO1       1.91912    1.293080    0.948980   1.8070   82.14 -0.2524  0.0775  0.3299  1383.9320  0.202778 -425.396897 -425.386052 -425.385108 -425.433181  38.783 -2093.691936 -2107.327707 -2120.368599 -1940.207627
99784    gdb_99785                COC(C(C)O)C1CC1       2.14374    1.308980    0.992270   2.3492   81.80 -0.2449  0.0723  0.3172  1330.3577  0.203664 -425.401088 -425.390459 -425.389515 -425.437206  38.899 -2096.321826 -2110.093139 -2123.134031 -1942.733351
99785    gdb_99786                COC(C(C)O)C1CN1       2.02570    1.270550    0.955200   3.2360   78.64 -0.2481  0.0730  0.3211  1352.1170  0.192366 -441.443142 -441.432652 -441.431708 -441.478797  38.035 -1974.106918 -1987.076274 -1999.524171 -1826.605280
99786    gdb_99787                COC(C(C)O)C1CO1       2.00323    1.290190    0.958160   3.2005   74.97 -0.2549  0.0693  0.3242  1332.9725  0.179538 -461.325497 -461.315045 -461.314101 -461.361286  37.335 -1912.554561 -1924.659209 -1936.514109 -1771.874573
99787    gdb_99788                CC#CC(C)(CO)C#C       1.95876    1.064760    0.977680   2.1757   86.49 -0.2517  0.0333  0.2850  1410.8636  0.154717 -385.827448 -385.816260 -385.815316 -385.864796  39.309 -1873.718656 -1883.585608 -1894.254516 -1747.899964
99788    gdb_99789                CC#CC(C)(CO)C#N       2.42685    0.953790    0.849200   3.6147   81.51 -0.2641  0.0158  0.2799  1470.7525  0.144554 -401.936691 -401.925875 -401.924931 -401.973830  37.256 -1793.665451 -1802.876655 -1812.952567 -1674.092983
99789    gdb_99790                CC#CC(N)(CN)C#N       2.42202    0.962160    0.845560   4.4509   82.46 -0.2420  0.0078  0.2498  1473.0557  0.146283 -398.100554 -398.089706 -398.088762 -398.137846  37.644 -1735.615848 -1744.806345 -1754.882257 -1615.779199
99790    gdb_99791                CC#CC(N)(CO)C#N       2.47773    0.963260    0.850370   4.2922   77.98 -0.2568  0.0063  0.2632  1445.2931  0.133548 -417.977503 -417.966855 -417.965911 -418.014699  36.716 -1670.671176 -1679.098622 -1688.581538 -1557.511851
99791    gdb_99792                CC#CC(O)(CN)C#N       2.44763    0.981050    0.845270   4.7480   78.37 -0.2464  0.0015  0.2479  1451.3350  0.133077 -417.976726 -417.965891 -417.964947 -418.014042  37.115 -1670.183602 -1678.493704 -1687.976620 -1557.099578
99792    gdb_99793                CC#CC(O)(CO)C#C       2.03191    1.040850    0.972620   2.2406   79.59 -0.2539  0.0093  0.2631  1384.0240  0.130930 -421.750066 -421.739111 -421.738166 -421.787036  38.131 -1688.827522 -1697.062950 -1706.545238 -1575.886570
99793    gdb_99794                CC#CC(O)(CO)C#N       2.51899    0.972790    0.845650   3.4091   74.62 -0.2703 -0.0026  0.2677  1428.2903  0.121047 -437.858605 -437.848273 -437.847328 -437.895952  35.506 -1608.332550 -1616.069736 -1624.959028 -1502.005542
99794    gdb_99795                CCC(C)(C#C)C#CC       1.91763    1.049390    0.961140   0.7422   93.50 -0.2467  0.0391  0.2858  1469.2801  0.177944 -349.904970 -349.893435 -349.892491 -349.942747  40.834 -2058.697642 -2070.124581 -2081.979481 -1920.033213
99795    gdb_99796                CCC(C)(C#N)C#CC       2.33987    0.956080    0.842980   4.1050   88.58 -0.2630  0.0217  0.2847  1527.9963  0.167715 -366.012227 -366.001027 -366.000083 -366.049891  38.785 -1977.398203 -1988.146177 -1999.408081 -1845.040240
99796    gdb_99797                CCC(N)(C#N)C#CC       2.37982    0.962430    0.847150   4.7040   85.18 -0.2602  0.0105  0.2707  1502.6464  0.156487 -382.051901 -382.040800 -382.039856 -382.089239  38.456 -1853.689824 -1863.610741 -1874.279649 -1727.504667
99797    gdb_99798                CCC(O)(C#C)C#CC       1.80355    1.197580    0.870050   1.7813   86.76 -0.2525  0.0194  0.2719  1450.2357  0.154204 -385.828712 -385.817427 -385.816483 -385.865793  39.664 -1874.511828 -1884.317911 -1894.986819 -1748.525591
99798    gdb_99799                CCC(O)(C#N)C#CC       2.43561    0.969980    0.839800   3.9875   81.95 -0.2738 -0.0002  0.2736  1486.1945  0.143867 -401.935630 -401.924700 -401.923755 -401.972877  37.602 -1792.999663 -1802.139332 -1812.214617 -1673.494967
99799    gdb_99800                CNC(C)(C#N)C#CC       2.38744    0.975370    0.863430   3.3928   85.63 -0.2474  0.0161  0.2636  1485.6766  0.156338 -382.046824 -382.035727 -382.034783 -382.084086  38.196 -1850.503961 -1860.427388 -1871.096296 -1724.271113
99800    gdb_99801                COC(C)(C#C)C#CC       2.04178    1.059900    0.983990   1.5408   86.85 -0.2519  0.0210  0.2728  1408.4949  0.153862 -385.818272 -385.806994 -385.806050 -385.855893  39.207 -1867.960634 -1877.771109 -1888.440017 -1742.313251
99801    gdb_99802                COC(C)(C#N)C#CC       2.41570    0.992850    0.872490   3.4075   82.33 -0.2682  0.0018  0.2700  1456.6534  0.143247 -401.920632 -401.909588 -401.908644 -401.959531  37.347 -1783.588283 -1792.656416 -1802.732328 -1665.120232
99802    gdb_99803              CC(=O)C(C)(CO)C#C       1.75763    1.480970    1.266460   2.2264   77.59 -0.2408 -0.0180  0.2227  1164.8254  0.154437 -423.008300 -422.997534 -422.996590 -423.043828  38.924 -1850.529061 -1860.660194 -1871.329102 -1723.312279
99803    gdb_99804              CC(=O)C(C)(CO)C#N       2.00450    1.442520    1.100420   1.0356   72.53 -0.2672 -0.0395  0.2277  1179.4889  0.144139 -439.116701 -439.106295 -439.105351 -439.152771  36.678 -1769.947493 -1779.415349 -1789.491261 -1649.448195
99804    gdb_99805              CC(=O)C(O)(CO)C#C       1.94180    1.594640    1.138780   1.8645   70.85 -0.2452 -0.0383  0.2069  1133.4686  0.131929 -458.938670 -458.928727 -458.927783 -458.973397  36.298 -1670.502377 -1679.372216 -1688.855132 -1555.897898
99805    gdb_99806              CC(=O)C(O)(CO)C#N       2.09634    1.349150    1.178610   3.2012   65.73 -0.2709 -0.0444  0.2265  1140.3829  0.120608 -475.040673 -475.030682 -475.029738 -475.076611  35.022 -1585.906006 -1593.856545 -1602.746465 -1478.438814
99806    gdb_99807      CC(C[NH3+])(C#C)C([O-])=O       1.99481    1.546290    1.121470   6.2202   73.66 -0.2497  0.0263  0.2759  1151.9224  0.145968 -439.082952 -439.073265 -439.072320 -439.117173  36.020 -1748.769692 -1758.688726 -1768.764011 -1627.110129
99807    gdb_99808              CC(CN)(C#N)C(N)=O       2.01913    1.480310    1.103390   1.2335   72.58 -0.2534  0.0141  0.2674  1167.6706  0.146727 -435.311455 -435.301096 -435.300152 -435.346922  37.103 -1731.282271 -1740.778992 -1750.854904 -1610.044394
99808    gdb_99809      CC(C[NH3+])(C#N)C([O-])=O       1.69549    0.739000    0.541960   4.7677   72.57 -0.2316 -0.0534  0.1783  2016.5618  0.127162 -455.207491 -455.193159 -455.192215 -455.254375  42.035 -1678.314864 -1684.429939 -1693.912855 -1570.978822
99809    gdb_99810              CC(CO)(C#C)C(N)=O       1.84124    1.507630    1.296060   2.8091   74.15 -0.2427  0.0154  0.2581  1121.5061  0.145222 -439.085390 -439.075336 -439.074392 -439.120096  37.402 -1750.299559 -1759.988297 -1770.064210 -1628.944338
99810    gdb_99811              CC(CO)(C#N)C(N)=O       2.02897    1.473130    1.111520   1.6232   69.11 -0.2681  0.0072  0.2753  1144.8238  0.134198 -455.191249 -455.181144 -455.180199 -455.226449  36.120 -1668.122862 -1676.890418 -1686.372707 -1553.455005
99811    gdb_99812              CCC(C)(C#C)C(C)=O       1.80406    1.389740    1.299070   2.8088   84.30 -0.2420 -0.0143  0.2276  1213.8188  0.177552 -387.081394 -387.070270 -387.069326 -387.117580  40.332 -2032.729437 -2044.413654 -2056.268554 -1892.810617
99812    gdb_99813              CCC(C)(C#C)C(N)=O       1.79634    1.488670    1.270240   3.7174   80.53 -0.2447  0.0283  0.2730  1178.0995  0.167105 -403.152810 -403.141740 -403.140795 -403.189030  40.081 -1928.939448 -1939.768371 -1951.029647 -1795.419338
99813    gdb_99814              CCC(C)(C#N)C(C)=O       1.93387    1.405090    1.121780   1.8633   79.46 -0.2620 -0.0326  0.2294  1230.3618  0.167351 -403.193636 -403.182831 -403.181887 -403.229848  38.239 -1954.558131 -1965.553343 -1976.815247 -1821.033001
99814    gdb_99815              CCC(C)(C#N)C(N)=O       1.97857    1.462370    1.101190   0.6245   76.04 -0.2630  0.0144  0.2775  1200.0550  0.157481 -419.268133 -419.257682 -419.256738 -419.303858  37.568 -1852.701497 -1863.029668 -1873.698576 -1725.248144
99815    gdb_99816      CCC([NH3+])(C#C)C([O-])=O       1.89434    1.493300    1.220410   4.8694   73.71 -0.2534  0.0122  0.2657  1146.6494  0.145324 -439.084051 -439.074066 -439.073122 -439.118849  36.570 -1749.459324 -1759.191361 -1769.267273 -1628.161834
99816    gdb_99817              CCC(N)(C#N)C(N)=O       2.00354    1.448080    1.136660   1.9121   72.77 -0.2583  0.0032  0.2615  1170.8084  0.146565 -435.312054 -435.301781 -435.300837 -435.347199  37.044 -1731.658149 -1741.208836 -1751.284748 -1610.218214
99817    gdb_99818              CCC(O)(C#C)C(C)=O       1.75481    1.549550    1.199170   2.6165   78.08 -0.2443 -0.0258  0.2185  1187.9989  0.153717 -423.011296 -423.000359 -422.999414 -423.047186  39.232 -1852.409078 -1862.432907 -1873.101187 -1725.419454
99818    gdb_99819              CCC(O)(C#C)C(N)=O       1.78324    1.549200    1.236900   3.1299   74.39 -0.2433  0.0103  0.2536  1150.2850  0.143934 -439.085689 -439.075145 -439.074201 -439.120987  38.488 -1750.487184 -1759.868443 -1769.944355 -1629.503449
99819    gdb_99820              CCC(O)(C#N)C(C)=O       2.07403    1.327980    1.164030   3.2618   72.79 -0.2667 -0.0449  0.2218  1196.2324  0.143262 -439.116171 -439.105555 -439.104610 -439.152343  37.175 -1769.614913 -1778.950992 -1789.026276 -1649.179621
99820    gdb_99821              CCC(O)(C#N)C(N)=N       2.09550    1.347900    1.185140   3.9083   73.66 -0.2509 -0.0037  0.2472  1175.4589  0.145788 -435.284946 -435.274741 -435.273797 -435.320034  37.310 -1714.647635 -1724.240992 -1734.316904 -1593.171932
99821    gdb_99822              CCC(O)(C#N)C(N)=O       2.08782    1.329880    1.203780   4.4696   69.14 -0.2652 -0.0072  0.2580  1157.9839  0.133379 -455.190767 -455.180495 -455.179551 -455.226249  36.541 -1667.820403 -1676.483165 -1685.966081 -1553.329504
99822    gdb_99823      C[NH2+]C(C)(C#C)C([O-])=O       1.85475    1.580760    1.256330   4.8609   73.61 -0.2537  0.0128  0.2665  1123.6338  0.144941 -439.076471 -439.066528 -439.065584 -439.111014  36.385 -1744.702806 -1754.461198 -1764.537110 -1623.245301
99823    gdb_99824              CNC(C)(C#N)C(C)=O       1.98937    1.483570    1.098860   5.1159   76.30 -0.2574 -0.0343  0.2231  1202.3694  0.155974 -419.225895 -419.215103 -419.214159 -419.262742  37.644 -1826.196772 -1836.310962 -1846.979870 -1699.447484
99824    gdb_99825              CNC(C)(C#N)C(N)=O       2.02438    1.499890    1.122130   6.0073   72.88 -0.2576  0.0094  0.2670  1163.4755  0.146648 -435.302265 -435.292150 -435.291206 -435.337116  36.566 -1725.515463 -1735.165296 -1745.241208 -1603.891041
99825    gdb_99826              COC(C)(C#C)C(C)=O       1.88205    1.539610    1.246120   1.8752   77.69 -0.2377 -0.0209  0.2169  1154.8684  0.153276 -422.996990 -422.986013 -422.985069 -423.032958  38.878 -1843.431934 -1853.430663 -1864.099571 -1716.491256
99826    gdb_99827              COC(C)(C#C)C(N)=O       1.88185    1.592790    1.264480   2.8137   74.00 -0.2381  0.0209  0.2590  1118.6962  0.143566 -439.072096 -439.061580 -439.060636 -439.107212  38.139 -1741.957454 -1751.356284 -1761.432196 -1620.859512
99827    gdb_99828              COC(C)(C#N)C(C)=O       1.97431    1.371470    1.273250   3.3697   73.00 -0.2666 -0.0443  0.2223  1157.0918  0.142950 -439.104992 -439.094318 -439.093374 -439.141138  36.856 -1762.599990 -1771.899673 -1781.975585 -1642.148382
99828    gdb_99829              COC(C)(C#N)C(N)=N       2.03471    1.393710    1.275930   4.2369   74.05 -0.2511 -0.0005  0.2507  1141.5301  0.145551 -435.273490 -435.263278 -435.262333 -435.308563  36.920 -1707.458892 -1717.047857 -1727.123141 -1585.973777
99829    gdb_99830              COC(C)(C#N)C(N)=O       2.05157    1.433770    1.227600   4.8328   69.36 -0.2653 -0.0049  0.2605  1127.7028  0.133213 -455.179131 -455.168893 -455.167949 -455.214537  36.120 -1660.518708 -1669.202805 -1678.685721 -1545.980118
99830    gdb_99831              NC(=N)C(O)(CO)C#N       2.08086    1.472340    1.131850   3.2908   66.11 -0.2519  0.0003  0.2521  1119.5875  0.123576 -471.211453 -471.202018 -471.201073 -471.245698  34.804 -1532.196883 -1540.495689 -1549.384982 -1423.307129
99831    gdb_99832              NC(=O)C(N)(CO)C#C       1.86493    1.569700    1.229080   2.6197   70.81 -0.2410  0.0045  0.2455  1109.8397  0.134728 -455.132593 -455.122816 -455.121871 -455.166898  36.624 -1631.315695 -1640.289073 -1649.771362 -1516.086217
99832    gdb_99833              NC(=O)C(N)(CO)C#N       2.13134    1.338890    1.202160   3.6749   65.47 -0.2619 -0.0112  0.2507  1120.8120  0.123462 -471.233591 -471.223741 -471.222797 -471.268409  35.381 -1546.088677 -1554.127067 -1563.016987 -1437.558486
99833    gdb_99834              NC(=O)C(O)(CO)C#C       1.86331    1.571940    1.244810   3.6813   67.03 -0.2595  0.0022  0.2617  1091.1160  0.121449 -475.012964 -475.003259 -475.002314 -475.047312  35.930 -1568.518359 -1576.648365 -1585.537658 -1460.053428
99834    gdb_99835              NC(=O)C(O)(CO)C#N       2.11948    1.389350    1.190130   4.1843   61.95 -0.2699 -0.0014  0.2685  1100.9528  0.110922 -491.116039 -491.106504 -491.105559 -491.150721  34.238 -1484.594678 -1491.942181 -1500.238477 -1382.716709
99835    gdb_99836      [NH3+]C(CO)(C#C)C([O-])=O       1.84987    1.563620    1.257070   3.6388   66.71 -0.2576 -0.0072  0.2505  1088.8526  0.122647 -475.011739 -475.002344 -475.001400 -475.045973  34.555 -1567.749660 -1576.074195 -1584.964115 -1459.213194
99836    gdb_99837      NC(C[NH3+])(C#C)C([O-])=O       2.02137    1.572380    1.140420   5.6480   70.54 -0.2550  0.0111  0.2661  1121.6647  0.135217 -455.129829 -455.120408 -455.119464 -455.163936  35.130 -1629.581260 -1638.778032 -1648.260948 -1514.227535
99837    gdb_99838              NCC(N)(C#N)C(N)=O       2.11760    1.348830    1.193630   3.9923   69.02 -0.2527 -0.0056  0.2471  1142.2343  0.136180 -451.354459 -451.344441 -451.343497 -451.389340  36.224 -1609.663496 -1618.485018 -1627.967934 -1494.435274
99838    gdb_99839      [NH3+]CC(O)(C#C)C([O-])=O       2.05566    1.584920    1.134170   4.9417   66.85 -0.2534  0.0007  0.2542  1105.3640  0.122314 -475.009371 -475.000015 -474.999071 -475.043603  34.491 -1566.263719 -1574.612726 -1583.502646 -1457.725997
99839    gdb_99840              NCC(O)(C#N)C(N)=N       2.10019    1.369190    1.204890   5.4239   70.22 -0.2443 -0.0065  0.2377  1140.1765  0.134959 -451.323450 -451.313378 -451.312434 -451.358290  36.799 -1590.205070 -1598.992706 -1608.475622 -1474.951119
99840    gdb_99841              NCC(O)(C#N)C(N)=O       2.10054    1.359510    1.211160   5.7153   65.73 -0.2529 -0.0136  0.2393  1124.0358  0.122844 -471.227978 -471.218028 -471.217084 -471.262764  35.751 -1542.566469 -1550.542109 -1559.432029 -1434.016197
99841    gdb_99842               CC(C)C(C)(CO)C#C       1.69152    1.447350    1.186320   1.2980   87.10 -0.2603  0.0511  0.3114  1264.6685  0.201860 -388.259362 -388.247928 -388.246983 -388.295182  42.497 -2144.063339 -2157.330134 -2170.370398 -1990.543889
99842    gdb_99843               CC(C)C(C)(CO)C#N       2.01384    1.231900    1.173080   3.1730   81.67 -0.2802  0.0310  0.3112  1268.0098  0.191783 -404.370570 -404.359598 -404.358654 -404.406127  40.229 -2065.243188 -2077.910712 -2090.358608 -1917.936078
99843    gdb_99844               CC(C)C(N)(CN)C#N       2.05055    1.377070    1.030600   4.6703   82.12 -0.2493  0.0361  0.2854  1283.9637  0.193391 -400.534421 -400.523380 -400.522436 -400.569933  40.699 -2007.186055 -2019.809654 -2032.257550 -1859.490517
99844    gdb_99845               CC(C)C(N)(CO)C#N       2.04305    1.257190    1.179010   3.6191   78.26 -0.2572  0.0277  0.2849  1239.0947  0.180886 -420.415117 -420.404355 -420.403411 -420.450277  39.682 -1944.592660 -1956.502781 -1968.357681 -1803.413803
99845    gdb_99846               CC(C)C(O)(CN)C#N       2.03621    1.256660    1.172470   2.9588   78.38 -0.2450  0.0145  0.2595  1248.4414  0.180581 -420.418391 -420.407468 -420.406523 -420.453890  40.009 -1946.647125 -1958.456217 -1970.310489 -1805.680993
99846    gdb_99847               CC(C)C(O)(CO)C#C       1.71827    1.468040    1.188550   1.9535   80.22 -0.2579  0.0235  0.2814  1224.8655  0.178510 -424.191444 -424.180507 -424.179563 -424.226840  40.791 -1965.110949 -1976.911884 -1988.766784 -1824.440374
99847    gdb_99848               CC(C)C(O)(CO)C#N       2.08070    1.410420    1.037970   2.7946   75.00 -0.2893  0.0209  0.3102  1236.9125  0.168477 -440.299284 -440.288825 -440.287881 -440.334282  38.477 -1884.177349 -1895.389052 -1906.650956 -1749.634399
99848    gdb_99849               CC(N)C(N)(CN)C#N       2.03937    1.261500    1.192030   4.4439   78.61 -0.2343  0.0267  0.2610  1234.5550  0.182575 -416.581659 -416.570831 -416.569887 -416.616774  40.220 -1888.224154 -1900.092232 -1911.947132 -1746.656869
99849    gdb_99850               CC(N)C(N)(CO)C#N       2.06193    1.273560    1.194310   3.4914   74.87 -0.2488  0.0249  0.2737  1208.6941  0.170007 -436.461599 -436.450919 -436.449975 -436.496669  39.263 -1825.156362 -1836.228758 -1847.490662 -1690.298403
99850    gdb_99851               CC(N)C(O)(CO)C#N       2.12427    1.417440    1.050830   3.7791   71.82 -0.2487  0.0246  0.2733  1205.7550  0.157724 -456.343005 -456.332738 -456.331794 -456.377675  37.962 -1763.008498 -1773.451503 -1784.120411 -1634.637100
99851    gdb_99852               CC(O)C(C)(CO)C#C       1.74437    1.477600    1.208390   1.8443   79.96 -0.2540  0.0401  0.2941  1207.9157  0.178944 -424.191648 -424.180745 -424.179801 -424.227102  40.659 -1965.238961 -1977.061231 -1988.916131 -1824.604782
99852    gdb_99853               CC(O)C(C)(CO)C#N       2.07856    1.363250    1.046860   4.3872   75.09 -0.2825  0.0359  0.3184  1234.7971  0.167954 -440.295535 -440.284746 -440.283801 -440.330843  39.141 -1881.824817 -1892.829443 -1904.090719 -1747.476396
99853    gdb_99854               CC(O)C(N)(CN)C#N       2.05679    1.268170    1.195500   3.5915   74.88 -0.2402  0.0193  0.2595  1212.6086  0.169927 -436.464155 -436.453498 -436.452554 -436.499149  39.378 -1826.760275 -1837.847104 -1849.109008 -1691.854625
99854    gdb_99855               CC(O)C(N)(CO)C#N       2.11389    1.382530    1.050490   3.9635   71.51 -0.2697  0.0203  0.2899  1208.4758  0.157658 -456.341909 -456.331557 -456.330613 -456.376713  38.048 -1762.320748 -1772.710415 -1783.379323 -1634.033436
99855    gdb_99856               CC(O)C(O)(CN)C#N       2.08286    1.293800    1.208600   4.6677   71.61 -0.2479  0.0145  0.2624  1186.9370  0.156657 -456.340498 -456.329841 -456.328897 -456.375555  38.803 -1761.435333 -1771.633610 -1782.302518 -1633.306781
99856    gdb_99857               CC(O)C(O)(CO)C#C       1.81394    1.443280    1.203400   1.2560   72.97 -0.2481  0.0266  0.2747  1177.0964  0.155277 -460.118963 -460.108436 -460.107492 -460.153875  39.327 -1783.295237 -1793.575717 -1804.244625 -1655.435885
99857    gdb_99858               CC(O)C(O)(CO)C#N       2.09676    1.298050    1.192780   1.4973   67.73 -0.2846  0.0106  0.2952  1168.6649  0.144775 -476.227807 -476.217570 -476.216626 -476.262659  37.301 -1702.991655 -1712.564932 -1722.640844 -1581.472027
99858    gdb_99859               CCC(C)(C#C)C(C)C       1.93456    1.343780    1.006850   0.5271   94.45 -0.2574  0.0603  0.3176  1374.3364  0.225304 -352.335413 -352.323785 -352.322841 -352.371403  43.815 -2328.119258 -2343.042050 -2357.268934 -2161.591547
99859    gdb_99860               CCC(C)(C#C)C(C)O       1.97516    1.248930    1.174300   1.2514   87.20 -0.2568  0.0470  0.3038  1293.5596  0.201941 -388.267298 -388.256074 -388.255130 -388.302668  42.327 -2149.043250 -2162.441822 -2175.482714 -1995.241422
99860    gdb_99861               CCC(C)(C#N)C(C)C       1.96895    1.344420    1.014820   3.8823   89.00 -0.3065  0.0438  0.3503  1347.4783  0.215172 -368.445682 -368.434390 -368.433446 -368.481560  41.687 -2248.709877 -2262.954331 -2276.588219 -2088.489259
99861    gdb_99862               CCC(C)(C#N)C(C)O       2.01180    1.366060    1.033940   4.7390   82.18 -0.2817  0.0474  0.3291  1291.4380  0.191264 -404.371912 -404.360762 -404.359818 -404.407582  40.647 -2066.085305 -2078.641133 -2091.089029 -1918.849103
99862    gdb_99863               CCC(C)(C#N)N(C)C       2.02661    1.397520    1.059410   3.9828   86.15 -0.2239  0.0356  0.2594  1293.5065  0.203363 -384.472008 -384.460900 -384.459955 -384.507621  40.756 -2116.625508 -2130.096243 -2143.136508 -1962.615974
99863    gdb_99864               CCC(N)(C#N)C(C)C       2.00886    1.372770    1.019680   4.1389   85.65 -0.2579  0.0299  0.2877  1318.3273  0.203818 -384.489692 -384.478410 -384.477466 -384.525511  41.443 -2127.722377 -2141.083926 -2154.124818 -1973.842110
99864    gdb_99865               CCC(N)(C#N)C(C)N       2.01975    1.383110    1.027860   4.0022   82.20 -0.2399  0.0255  0.2653  1288.8873  0.193317 -400.537263 -400.526232 -400.525288 -400.572674  40.794 -2008.969436 -2021.599310 -2034.047206 -1861.210519
99865    gdb_99866               CCC(N)(C#N)C(C)O       2.04216    1.384450    1.040310   5.1292   78.66 -0.2661  0.0247  0.2909  1263.8950  0.180698 -420.419007 -420.408262 -420.407318 -420.454146  39.680 -1947.033670 -1958.954459 -1970.809359 -1805.841635
99866    gdb_99867               CCC(O)(C#C)C(C)C       1.99307    1.390090    1.019330   1.6749   87.37 -0.2567  0.0384  0.2951  1322.1440  0.201101 -388.262761 -388.251256 -388.250312 -388.298640  42.799 -2146.196242 -2159.418484 -2172.459376 -1992.713815
99867    gdb_99868               CCC(O)(C#C)C(C)O       1.79704    1.413430    1.188190   1.8953   80.32 -0.2526  0.0269  0.2795  1234.5596  0.177975 -424.193698 -424.182551 -424.181607 -424.229270  41.370 -1966.525355 -1978.194512 -1990.049412 -1825.965221
99868    gdb_99869               CCC(O)(C#N)C(C)C       2.02755    1.391460    1.027600   4.7384   82.11 -0.2873  0.0204  0.3077  1295.6015  0.190644 -404.371047 -404.359753 -404.358809 -404.406955  40.886 -2065.542510 -2078.007976 -2090.455872 -1918.455655
99869    gdb_99870               CCC(O)(C#N)C(C)O       2.06628    1.417700    1.048300   4.8975   75.29 -0.2923  0.0285  0.3208  1239.3980  0.167779 -440.302071 -440.291391 -440.290447 -440.337197  39.044 -1885.926216 -1896.999240 -1908.261144 -1751.463588
99870    gdb_99871               CN(C)C(C)(CN)C#N       1.78768    1.504230    1.216230   3.6533   82.36 -0.2313  0.0309  0.2622  1214.3158  0.192570 -400.518487 -400.507454 -400.506510 -400.554145  40.250 -1997.187327 -2009.815946 -2022.263842 -1849.583405
99871    gdb_99872               CN(C)C(C)(CO)C#N       2.08928    1.402930    1.074670   3.4617   78.88 -0.2302  0.0241  0.2543  1235.2485  0.180073 -420.396217 -420.385463 -420.384519 -420.431418  39.281 -1932.732740 -1944.647881 -1956.502781 -1791.579611
99872    gdb_99873               CNC(C)(C#N)C(C)C       1.96005    1.411280    1.040910   3.0959   86.14 -0.2440  0.0380  0.2819  1303.5704  0.203914 -384.484556 -384.473440 -384.472496 -384.520019  41.009 -2124.499490 -2137.965206 -2151.006098 -1970.395830
99873    gdb_99874               CNC(C)(C#N)C(C)N       1.97782    1.438170    1.053360   3.1170   82.85 -0.2429  0.0360  0.2789  1269.3075  0.193137 -400.530909 -400.519977 -400.519033 -400.566046  40.464 -2004.982244 -2017.674241 -2030.122137 -1857.051390
99874    gdb_99875               CNC(C)(C#N)C(C)O       2.00168    1.435530    1.060500   4.1190   79.29 -0.2467  0.0399  0.2867  1248.0983  0.180014 -420.410080 -420.399071 -420.398127 -420.445510  39.959 -1941.431897 -1953.187023 -1965.041923 -1800.422467
99875    gdb_99876               COC(C)(C#C)C(C)C       1.93706    1.451740    1.056010   0.8751   87.84 -0.2571  0.0411  0.2982  1296.6404  0.200950 -388.253759 -388.242286 -388.241342 -388.289638  42.356 -2140.547406 -2153.789728 -2166.830620 -1987.064979
99876    gdb_99877               COC(C)(C#C)C(C)O       1.98092    1.470620    1.075780   0.5537   80.91 -0.2577  0.0423  0.3000  1242.4608  0.177124 -424.179030 -424.167675 -424.166731 -424.214791  41.321 -1957.321053 -1968.859688 -1980.714588 -1816.879518
99877    gdb_99878               COC(C)(C#N)C(C)C       1.96888    1.314940    1.236510   3.1172   82.38 -0.2776  0.0226  0.3002  1243.5799  0.190600 -404.362791 -404.351605 -404.350661 -404.398662  40.332 -2060.361796 -2072.895033 -2085.342929 -1913.251723
99878    gdb_99879               COC(C)(C#N)C(C)O       2.00984    1.472580    1.085130   3.7920   75.67 -0.2797  0.0255  0.3052  1216.1176  0.166758 -440.287460 -440.276379 -440.275435 -440.323183  39.352 -1876.757682 -1887.579075 -1898.840979 -1742.669677
99879    gdb_99880               CC(CN)(C#N)N1CC1       1.94355    1.513360    1.195270   2.9896   79.73 -0.2464  0.0252  0.2716  1167.9389  0.170331 -399.304899 -399.295046 -399.294101 -399.339248  36.528 -1863.501555 -1875.093528 -1886.354805 -1728.447185
99880    gdb_99881               CC(CO)(C#C)C1CC1       1.79789    1.429600    1.350140   1.3301   83.51 -0.2539  0.0446  0.2985  1178.1759  0.179782 -387.039976 -387.029762 -387.028817 -387.074744  38.509 -2006.739269 -2018.994520 -2030.848792 -1865.930642
99881    gdb_99882               CC(CO)(C#C)C1CN1       1.93876    1.425240    1.147900   2.0412   80.31 -0.2505  0.0468  0.2974  1201.0497  0.168901 -403.074217 -403.064180 -403.063236 -403.108935  37.530 -1879.621633 -1891.098773 -1902.360677 -1745.159005
99882    gdb_99883               CC(CO)(C#C)C1CO1       2.31008    1.293430    1.041770   2.4856   76.90 -0.2631  0.0376  0.3007  1220.6306  0.156267 -422.962019 -422.952178 -422.951234 -422.996504  36.566 -1821.487317 -1832.198896 -1842.867804 -1693.616043
99883    gdb_99884               CC(CO)(C#C)N1CC1       1.76744    1.559690    1.391550   1.3661   80.64 -0.2425  0.0442  0.2867  1130.0270  0.167920 -403.074548 -403.064489 -403.063545 -403.109022  37.676 -1879.829339 -1891.292673 -1902.554577 -1745.213598
99884    gdb_99885               CC(CO)(C#N)C1CC1       2.28604    1.270070    1.139970   3.1090   78.33 -0.2759  0.0282  0.3041  1210.8850  0.169658 -403.149379 -403.139510 -403.138566 -403.183917  36.447 -1926.786465 -1938.369026 -1949.630930 -1792.210885
99885    gdb_99886               CC(CO)(C#N)C1CN1       2.32028    1.281190    1.040610   2.2652   75.25 -0.2631  0.0247  0.2878  1220.1563  0.158597 -419.185240 -419.175552 -419.174608 -419.219907  35.436 -1800.685394 -1811.492354 -1822.161262 -1672.568136
99886    gdb_99887               CC(CO)(C#N)C1CO1       2.33193    1.295940    1.047740   1.8931   71.68 -0.2850  0.0204  0.3054  1196.7502  0.145892 -439.069142 -439.059584 -439.058640 -439.103582  34.622 -1740.103792 -1750.103776 -1760.179688 -1618.581654
99887    gdb_99888               CC(CO)(C#N)N1CC1       2.29599    1.341190    1.190760   2.1786   75.64 -0.2600  0.0174  0.2774  1157.4616  0.157522 -419.184097 -419.174347 -419.173403 -419.218451  35.698 -1799.968151 -1810.736205 -1821.405113 -1671.654483
99888    gdb_99889               CCC(C)(C#C)C1CC1       2.17594    1.279770    1.013400   0.5503   91.21 -0.2553  0.0610  0.3163  1331.0143  0.203073 -351.112740 -351.102163 -351.101219 -351.148075  40.097 -2188.732567 -2202.537765 -2215.578657 -2035.164799
99889    gdb_99890               CCC(C)(C#C)C1CO1       1.85979    1.494890    1.136700   1.7224   83.98 -0.2555  0.0529  0.3084  1230.7517  0.179184 -387.036056 -387.025716 -387.024772 -387.071210  38.279 -2004.279434 -2016.455618 -2028.310518 -1863.713025
99890    gdb_99891               CCC(C)(C#C)N1CC1       2.20263    1.326410    1.165660   0.7040   88.14 -0.2352  0.0447  0.2799  1239.9631  0.191119 -367.152311 -367.141967 -367.141023 -367.186965  39.131 -2064.959554 -2078.021781 -2090.469677 -1917.341827
99891    gdb_99892               CCC(C)(C#N)C1CC1       2.22122    1.275620    1.020430   3.9465   85.85 -0.2946  0.0440  0.3385  1305.6360  0.192904 -367.222536 -367.212307 -367.211362 -367.257733  37.968 -2109.026374 -2122.160764 -2134.608033 -1961.749384
99892    gdb_99893               CCC(C)(C#N)C1CN1       2.25954    1.272180    1.143050   3.3241   81.97 -0.2542  0.0278  0.2820  1237.4304  0.181582 -383.265593 -383.255470 -383.254526 -383.300532  37.008 -1987.440857 -1999.752584 -2011.607484 -1846.379344
99893    gdb_99894               CCC(C)(C#N)C1CO1       2.21573    1.297070    1.159160   4.1457   78.58 -0.2792  0.0340  0.3132  1215.1997  0.168839 -403.146472 -403.136471 -403.135527 -403.181296  36.223 -1924.962296 -1936.462026 -1947.723930 -1790.566184
99894    gdb_99895               CCC(C)(C#N)N1CC1       2.25117    1.326070    1.181220   2.6526   82.89 -0.2539  0.0281  0.2819  1213.1309  0.180752 -383.261144 -383.251073 -383.250128 -383.295792  37.152 -1984.649070 -1996.993427 -2008.847699 -1843.404951
99895    gdb_99896               CCC(N)(C#N)C1CC1       2.28400    1.300990    1.031610   4.0675   82.65 -0.2621  0.0293  0.2914  1273.4421  0.181807 -383.267436 -383.257314 -383.256370 -383.302266  37.582 -1988.597356 -2000.909710 -2012.764610 -1847.467445
99896    gdb_99897               CCC(N)(C#N)C1CN1       2.32001    1.284320    1.142020   3.5371   78.67 -0.2498  0.0209  0.2707  1212.6917  0.170531 -399.308360 -399.298344 -399.297400 -399.343119  36.625 -1865.673363 -1877.163053 -1888.424957 -1730.876272
99897    gdb_99898               CCC(N)(C#N)C1CO1       2.27071    1.307130    1.157200   4.5561   75.29 -0.2636  0.0245  0.2881  1191.5753  0.157690 -419.188712 -419.178796 -419.177852 -419.223442  35.889 -1802.864105 -1813.527993 -1824.196901 -1674.786380
99898    gdb_99899               CCC(O)(C#C)C1CC1       2.25798    1.328110    1.030440   1.6372   84.31 -0.2585  0.0391  0.2976  1275.4004  0.179332 -387.040493 -387.030229 -387.029285 -387.075252  38.792 -2007.063691 -2019.287566 -2031.142467 -1866.249417
99899    gdb_99900               CCC(O)(C#C)C1CN1       2.28205    1.343480    1.040980   2.3723   80.66 -0.2401  0.0260  0.2661  1243.5595  0.168314 -403.084373 -403.074158 -403.073214 -403.119211  37.838 -1885.994615 -1897.360058 -1908.621962 -1751.607287
99900    gdb_99901               CCC(O)(C#C)C1CO1       2.06289    1.371580    1.114490   2.6026   76.83 -0.2638  0.0261  0.2899  1208.6757  0.155348 -422.962095 -422.951982 -422.951038 -422.997088  37.129 -1821.535008 -1832.075904 -1842.744812 -1693.982508
99901    gdb_99902               CCC(O)(C#N)C1CC1       2.30602    1.323500    1.037660   4.7213   79.14 -0.2912  0.0205  0.3118  1250.5105  0.168819 -403.148334 -403.138290 -403.137345 -403.183111  36.907 -1926.130718 -1937.603465 -1948.864741 -1791.705112
99902    gdb_99903               CCC(O)(C#N)C1CN1       2.33230    1.333770    1.045230   4.1889   75.56 -0.2545  0.0090  0.2635  1221.3326  0.158016 -419.190248 -419.180440 -419.179496 -419.224838  35.757 -1803.827959 -1814.559618 -1825.228526 -1675.662383
99903    gdb_99904               CCC(O)(C#N)C1CO1       2.08497    1.373560    1.126770   1.9139   71.76 -0.2868  0.0084  0.2953  1182.2879  0.144831 -439.068497 -439.058676 -439.057732 -439.103534  35.165 -1739.699049 -1749.533998 -1759.609910 -1618.551534
99904    gdb_99905               CNC(C)(C#N)C1CC1       2.26843    1.307380    1.048520   3.2146   82.96 -0.2435  0.0379  0.2814  1264.4059  0.181476 -383.258721 -383.248525 -383.247581 -383.294321  37.405 -1983.128615 -1995.394534 -2007.249434 -1842.481886
99905    gdb_99906               CNC(C)(C#N)C1CN1       2.05496    1.380690    1.148510   2.6805   79.42 -0.2522  0.0271  0.2792  1203.3479  0.170939 -399.300932 -399.291093 -399.290149 -399.335501  36.062 -1861.012226 -1872.612985 -1883.874889 -1726.095909
99906    gdb_99907               CNC(C)(C#N)C1CO1       2.31616    1.330400    1.062980   4.2316   75.72 -0.2530  0.0267  0.2797  1212.7207  0.157632 -419.179970 -419.170112 -419.169168 -419.214793  35.558 -1797.378421 -1808.078705 -1818.747613 -1669.359055
99907    gdb_99908               COC(C)(C#C)C1CC1       2.20411    1.340460    1.175570   0.9794   84.30 -0.2565  0.0381  0.2945  1219.9134  0.178888 -387.030481 -387.020165 -387.019221 -387.065345  38.480 -2000.781071 -2012.972316 -2024.827216 -1860.032685
99908    gdb_99909               COC(C)(C#C)C1CN1       2.07300    1.410790    1.202320   2.4291   81.03 -0.2386  0.0306  0.2693  1183.6115  0.168030 -403.072561 -403.062385 -403.061441 -403.107417  37.394 -1878.582478 -1889.972394 -1901.234298 -1744.206446
99909    gdb_99910               COC(C)(C#C)C1CO1       2.14011    1.379570    1.176600   2.0391   77.39 -0.2559  0.0323  0.2882  1178.9283  0.155124 -422.951383 -422.941317 -422.940373 -422.986250  36.624 -1814.813131 -1825.383520 -1836.052428 -1687.181566
99910    gdb_99911               COC(C)(C#N)C1CC1       2.25154    1.340870    1.190490   3.1115   79.16 -0.2775  0.0209  0.2984  1193.2773  0.168470 -403.138224 -403.128175 -403.127231 -403.173093  36.542 -1919.786602 -1931.256211 -1942.518115 -1785.418727
99911    gdb_99912               COC(C)(C#N)C1CN1       2.09830    1.411630    1.211640   2.7582   75.92 -0.2549  0.0119  0.2668  1158.7184  0.157737 -419.179185 -419.169356 -419.168412 -419.213864  35.381 -1796.885827 -1807.604308 -1818.273216 -1668.776099
99912    gdb_99913               COC(C)(C#N)C1CO1       2.16807    1.378840    1.183880   1.8044   72.29 -0.2760  0.0135  0.2895  1154.3705  0.144657 -439.057852 -439.048070 -439.047126 -439.092642  34.710 -1733.019216 -1742.878637 -1752.954549 -1611.716706
99913    gdb_99914               NC(CO)(C#N)C1CC1       2.35151    1.284220    1.134520   3.6843   74.95 -0.2552  0.0250  0.2803  1187.4450  0.158696 -419.191656 -419.181918 -419.180973 -419.226162  35.951 -1804.711491 -1815.487076 -1826.155356 -1676.493205
99914    gdb_99915               NC(CO)(C#N)C1CN1       2.34509    1.327300    1.049110   1.1643   72.09 -0.2572  0.0187  0.2759  1187.0592  0.148205 -435.235902 -435.226545 -435.225601 -435.269995  34.572 -1683.872083 -1693.997569 -1704.073481 -1561.772010
99915    gdb_99916               NC(CO)(C#N)C1CO1       2.28459    1.368110    1.059080   3.8851   68.41 -0.2714  0.0128  0.2842  1162.4438  0.135230 -455.114239 -455.105039 -455.104095 -455.148225  33.677 -1619.798394 -1629.133846 -1638.616762 -1504.368741
99916    gdb_99917               NCC(N)(C#N)C1CC1       2.29697    1.295560    1.033240   4.0890   79.03 -0.2410  0.0255  0.2665  1246.9068  0.171397 -399.311885 -399.302051 -399.301107 -399.346362  36.891 -1867.885333 -1879.489229 -1890.751133 -1732.911284
99917    gdb_99918               NCC(N)(C#N)C1CN1       2.33517    1.289000    1.144590   3.2960   75.19 -0.2473  0.0153  0.2626  1183.5261  0.160127 -415.352723 -415.342966 -415.342022 -415.387118  35.920 -1744.907374 -1755.670408 -1766.339316 -1616.259244
99918    gdb_99919               NCC(N)(C#N)C1CO1       2.15326    1.351290    1.129190   3.8205   71.58 -0.2573  0.0220  0.2794  1169.6688  0.147646 -435.232238 -435.222636 -435.221692 -435.266767  34.981 -1681.572890 -1691.544636 -1701.620548 -1559.746411
99919    gdb_99920               NCC(O)(C#N)C1CC1       2.31470    1.325420    1.039280   2.8815   75.69 -0.2448  0.0109  0.2557  1222.5082  0.158607 -419.195146 -419.185400 -419.184456 -419.229588  36.135 -1806.901498 -1817.672062 -1828.340970 -1678.643051
99920    gdb_99921               NCC(O)(C#N)C1CN1       2.34647    1.364750    1.055740   5.3712   72.01 -0.2522  0.0233  0.2755  1183.4474  0.148119 -435.238289 -435.229008 -435.228064 -435.272375  34.270 -1685.369947 -1695.543123 -1705.619035 -1563.265481
99921    gdb_99922               NCC(O)(C#N)C1CO1       2.19255    1.348210    1.121760   3.0469   68.19 -0.2507  0.0036  0.2543  1155.4835  0.134853 -455.111555 -455.102154 -455.101210 -455.145877  34.178 -1618.114160 -1627.323482 -1636.806398 -1502.895350
99922    gdb_99923               OCC(O)(C#C)C1CC1       2.35518    1.333740    1.041950   1.6675   77.25 -0.2643  0.0371  0.3014  1215.9514  0.156854 -422.969260 -422.959628 -422.958684 -423.003483  36.615 -1826.031110 -1836.873838 -1847.542746 -1697.995428
99923    gdb_99924               OCC(O)(C#C)C1CN1       2.00237    1.451540    1.140330   1.4293   73.49 -0.2446  0.0215  0.2661  1161.5119  0.144880 -439.003559 -438.993531 -438.992587 -439.038468  36.533 -1698.949870 -1708.654924 -1718.730836 -1577.722033
99924    gdb_99925               OCC(O)(C#C)C1CO1       2.16049    1.383390    1.131580   3.1322   69.42 -0.2705  0.0268  0.2973  1147.6787  0.132783 -458.886869 -458.877420 -458.876475 -458.921294  34.919 -1637.996783 -1647.176612 -1656.658901 -1523.202796
99925    gdb_99926               OCC(O)(C#N)C1CC1       2.36914    1.338720    1.047390   2.8518   72.10 -0.2841  0.0203  0.3044  1192.4992  0.146442 -439.076607 -439.067277 -439.066333 -439.110749  34.638 -1744.788147 -1754.931202 -1765.007114 -1623.079011
99926    gdb_99927               OCC(O)(C#N)C1CN1       2.40365    1.345840    1.055920   3.4743   68.42 -0.2587  0.0120  0.2708  1163.7929  0.135284 -455.115340 -455.106160 -455.105215 -455.149407  33.630 -1620.489282 -1629.837283 -1639.319572 -1505.110457
99927    gdb_99928               OCC(O)(C#N)C1CO1       2.37117    1.338600    1.153990   2.2801   64.52 -0.2896  0.0086  0.2982  1118.3368  0.122224 -474.994453 -474.985284 -474.984339 -475.028696  32.993 -1556.902540 -1565.368891 -1574.258184 -1448.371721
99928    gdb_99929                CC(C)(CO)C#CC#C       3.67785    0.708250    0.684470   1.4537   94.53 -0.2406 -0.0104  0.2302  1701.2616  0.155071 -385.838822 -385.827954 -385.827010 -385.874564  39.346 -1880.855944 -1890.923698 -1901.592606 -1754.029472
99929    gdb_99930                CC(C)(CO)C#CC#N       3.67954    0.706250    0.682940   5.0695   87.05 -0.2821 -0.0371  0.2450  1669.0886  0.145003 -401.939800 -401.929330 -401.928386 -401.975417  36.980 -1795.616376 -1805.044699 -1815.120611 -1675.088840
99930    gdb_99931                CC(O)(CO)C#CC#C       3.94199    0.704690    0.681890   1.8360   87.51 -0.2481 -0.0262  0.2219  1665.0257  0.131865 -421.767323 -421.757006 -421.756062 -421.802491  37.695 -1699.656445 -1708.292224 -1717.775140 -1585.584721
99931    gdb_99932                CC(O)(CO)C#CC#N       3.84947    0.708770    0.682180   5.8154   79.88 -0.2764 -0.0481  0.2284  1630.3991  0.121782 -437.864109 -437.854279 -437.853335 -437.899082  35.215 -1611.786359 -1619.838555 -1628.728475 -1503.969646
99932    gdb_99933                CCC(C)(C)C#CC#C       3.47545    0.710500    0.681710   1.2942  102.17 -0.2383 -0.0063  0.2320  1765.1709  0.178683 -349.915203 -349.904200 -349.903256 -349.951085  40.531 -2065.118941 -2076.879715 -2088.734615 -1925.265383
99933    gdb_99934                CCC(C)(C)C#CC#N       3.47013    0.708990    0.680380   5.5208   94.57 -0.2792 -0.0328  0.2464  1732.6243  0.168643 -366.016564 -366.005958 -366.005014 -366.052339  38.160 -1980.119710 -1991.240424 -2002.502328 -1846.576382
99934    gdb_99935                CCC(C)(O)C#CC#C       3.70638    0.710790    0.680980   1.0889   94.83 -0.2460 -0.0204  0.2255  1723.5390  0.154945 -385.842129 -385.831404 -385.830459 -385.877714  39.317 -1882.931116 -1893.088604 -1903.756884 -1756.006125
99935    gdb_99936                CCC(C)(O)C#CC#N       3.70366    0.708340    0.678710   4.4850   87.31 -0.2853 -0.0465  0.2388  1692.9457  0.144821 -401.942107 -401.931778 -401.930834 -401.977575  36.980 -1797.064039 -1806.580841 -1816.656753 -1676.443004
99936    gdb_99937                CC(C)(C#CC#C)OC       3.66647    0.728440    0.703430   1.8590   94.93 -0.2413 -0.0153  0.2260  1690.5223  0.154256 -385.826533 -385.815643 -385.814699 -385.862883  39.070 -1873.144485 -1883.198435 -1893.867343 -1746.699539
99937    gdb_99938                CC(C)(C#CC#N)OC       3.65103    0.727210    0.701880   5.9211   87.23 -0.2722 -0.0421  0.2300  1658.5573  0.144161 -401.926859 -401.916354 -401.915410 -401.963091  36.756 -1787.495782 -1796.902142 -1806.978054 -1667.354164
99938    gdb_99939                CC(C)(CO)C#CC=O       3.27246    0.709350    0.670060   2.9880   84.24 -0.2634 -0.0579  0.2055  1718.1260  0.155015 -423.005087 -422.993975 -422.993031 -423.042532  38.049 -1848.512875 -1858.426889 -1869.095797 -1722.499027
99939    gdb_99940                CC(O)(CO)C#CC=O       3.64781    0.689660    0.673360   1.3040   77.71 -0.2733 -0.0718  0.2015  1684.1566  0.131932 -458.932935 -458.922509 -458.921565 -458.969306  36.215 -1666.903612 -1675.470365 -1684.953281 -1553.330759
99940    gdb_99941                CCC(C)(C)C#CC=O       3.49888    0.682780    0.657200   3.9920   91.52 -0.2612 -0.0561  0.2052  1804.5514  0.178561 -387.081366 -387.070062 -387.069118 -387.120532  39.216 -2032.711867 -2044.283132 -2056.138033 -1894.663024
99941    gdb_99942                CCC(C)(O)C#CC=O       3.48776    0.691130    0.670280   3.1638   84.60 -0.2685 -0.0636  0.2049  1749.6781  0.154762 -423.008183 -422.997191 -422.996247 -423.045292  38.104 -1850.455643 -1860.444958 -1871.113866 -1724.230952
99942    gdb_99943                CC(C)(C#CC=O)OC       3.63067    0.703650    0.679130   4.0290   84.60 -0.2648 -0.0592  0.2056  1724.4646  0.154343 -422.992998 -422.981957 -422.981013 -423.030416  37.729 -1840.926918 -1850.885486 -1861.554394 -1714.896128
99943    gdb_99944              CC(C)(CO)C(=O)C#C       2.88123    1.111820    0.976180   1.4665   78.22 -0.2598 -0.0569  0.2029  1270.5565  0.154608 -423.003765 -422.992982 -422.992037 -423.039437  38.689 -1847.683308 -1857.803773 -1868.472053 -1720.556887
99944    gdb_99945              CC(C)(CO)C(=O)C#N       2.88515    1.115300    0.979770   3.8417   72.95 -0.2851 -0.0843  0.2009  1244.7573  0.143992 -439.104833 -439.094326 -439.093382 -439.140373  36.904 -1762.500216 -1771.904693 -1781.980605 -1641.668338
99945    gdb_99946              CC(O)(CO)C(=O)C#C       2.55061    1.179810    1.043930   2.9597   71.83 -0.2587 -0.0614  0.1973  1212.4485  0.131207 -458.931226 -458.920868 -458.919924 -458.967106  37.122 -1665.831200 -1674.440623 -1683.923539 -1551.950239
99946    gdb_99947              CC(O)(CO)C(=O)C#N       2.40083    1.254100    1.055840   4.7795   66.55 -0.2875 -0.0896  0.1979  1174.4603  0.120602 -475.032019 -475.021969 -475.021025 -475.067543  35.296 -1580.475543 -1588.389059 -1597.278979 -1472.748563
99947    gdb_99948              CCC(C)(C)C(=O)C#C       2.83528    1.093440    0.961820   2.6578   85.41 -0.2575 -0.0550  0.2025  1336.8677  0.178264 -387.079886 -387.068977 -387.068033 -387.115782  39.832 -2031.783153 -2043.602285 -2055.457185 -1891.682356
99948    gdb_99949              CCC(C)(C)C(=O)C#N       2.83744    1.097540    0.965680   3.8127   79.99 -0.2878 -0.0820  0.2058  1310.4657  0.167685 -403.181521 -403.170898 -403.169953 -403.217245  38.037 -1946.955859 -1958.065278 -1969.326555 -1813.124505
99949    gdb_99950              CCC(C)(O)C(=O)C#C       2.33838    1.214290    1.048670   2.6141   78.60 -0.2534 -0.0651  0.1882  1258.7231  0.154229 -423.009438 -422.998652 -422.997708 -423.045507  38.798 -1851.243166 -1861.361749 -1872.030657 -1724.365867
99950    gdb_99951              CCC(C)(O)C(=O)C#N       2.31458    1.237090    1.051810   3.3947   73.26 -0.2793 -0.0900  0.1893  1231.6002  0.143608 -439.109764 -439.099233 -439.098289 -439.145921  37.033 -1765.594463 -1774.983880 -1785.059792 -1645.149758
99951    gdb_99952              CC(C)(C(=O)C#N)NC       2.09383    1.387770    1.065890   4.6413   77.71 -0.2452 -0.0783  0.1669  1219.9001  0.156351 -419.218211 -419.207675 -419.206731 -419.253992  37.444 -1821.374993 -1831.649825 -1842.318733 -1693.956780
99952    gdb_99953              CC(C)(C(=O)C#C)OC       2.12930    1.415540    1.050040   2.6486   78.84 -0.2602 -0.0591  0.2011  1226.0849  0.153831 -422.994952 -422.984126 -422.983182 -423.032152  38.395 -1842.153071 -1852.246553 -1862.915461 -1715.985484
99953    gdb_99954              CC(C)(C(=O)C#N)OC       2.12594    1.435100    1.068350   4.7834   73.40 -0.2791 -0.0858  0.1934  1193.6205  0.143033 -439.096403 -439.085749 -439.084805 -439.133119  36.770 -1757.210315 -1766.522549 -1776.598461 -1637.116388
99954    gdb_99955              CC(C)(CO)C(=O)C=O       2.64568    1.171330    0.991760   1.5580   72.18 -0.2490 -0.0948  0.1542  1247.0862  0.154754 -460.177599 -460.166925 -460.165980 -460.213151  37.642 -1820.089855 -1830.278091 -1840.946371 -1692.632109
99955    gdb_99956              CC(O)(CO)C(=O)C=O       2.16558    1.407220    1.073940   2.2025   65.51 -0.2455 -0.0841  0.1615  1160.6998  0.131170 -496.104798 -496.094443 -496.093498 -496.140297  36.234 -1638.073339 -1646.684017 -1656.166306 -1523.697274
99956    gdb_99957              CCC(C)(C)C(=O)C=O       2.61264    1.146250    0.974280   1.2603   79.19 -0.2469 -0.0934  0.1535  1316.0974  0.178407 -424.253685 -424.242850 -424.241906 -424.289580  38.793 -2004.167737 -2016.032677 -2027.887577 -1863.810289
99957    gdb_99958              CCC(C)(O)C(=O)C=O       2.11626    1.354400    1.068880   2.4847   72.44 -0.2440 -0.0830  0.1610  1225.1475  0.153692 -460.179870 -460.168789 -460.167845 -460.216575  38.201 -1821.514927 -1831.447767 -1842.116675 -1694.780700
99958    gdb_99959              CC(C)(C(=O)C=O)OC       2.02533    1.497420    1.116490   2.1758   72.53 -0.2441 -0.0848  0.1593  1183.2679  0.153648 -460.168648 -460.157783 -460.156839 -460.204975  37.599 -1814.473021 -1824.541403 -1835.210311 -1687.501595
99959    gdb_99960              CC(C)(C)C(C)(C)CO       2.17343    1.166450    1.132870   1.3472   91.01 -0.2619  0.0700  0.3319  1348.6618  0.248950 -390.693750 -390.682010 -390.681066 -390.728908  45.806 -2415.960478 -2432.589467 -2448.002343 -2235.283694
99960    gdb_99961              CC(C)(C)C(C)(O)CO       2.25397    1.193860    1.157690   2.2494   84.17 -0.2527  0.0615  0.3142  1294.6740  0.225261 -426.631141 -426.619569 -426.618624 -426.666623  44.504 -2240.339534 -2255.296211 -2269.522468 -2072.981002
99961    gdb_99962              CC(C)(CO)C(C)(C)O       2.22049    1.180470    1.152000   2.5705   84.39 -0.2607  0.0636  0.3243  1297.5653  0.224661 -426.626669 -426.614802 -426.613858 -426.662591  45.013 -2237.533314 -2252.304876 -2266.531760 -2070.450885
99962    gdb_99963              CC(C)(O)C(C)(O)CO       2.29608    1.227690    1.181450   2.1422   77.06 -0.2531  0.0570  0.3102  1238.3718  0.202094 -462.568651 -462.557643 -462.556699 -462.603299  42.741 -2064.793264 -2078.326123 -2091.367015 -1910.026327
99963    gdb_99964              CCC(C)(C)C(C)(C)C       2.12130    1.155530    1.116050   0.0503   98.05 -0.2893  0.0713  0.3606  1411.8473  0.272510 -354.769362 -354.757493 -354.756549 -354.804625  46.969 -2599.740922 -2618.066694 -2634.665562 -2406.015088
99964    gdb_99965              CCC(C)(C)C(C)(C)O       2.17402    1.166430    1.135060   1.3767   91.32 -0.2597  0.0650  0.3247  1360.5243  0.247916 -390.704043 -390.691826 -390.690882 -390.740822  46.381 -2422.419428 -2438.749095 -2454.161971 -2242.759837
99965    gdb_99966              CCC(C)(O)C(C)(C)C       2.19027    1.176220    1.131530   1.3230   91.23 -0.2570  0.0648  0.3217  1362.3250  0.248389 -390.704840 -390.692907 -390.691963 -390.740806  46.051 -2422.919553 -2439.427432 -2454.840308 -2242.749796
99966    gdb_99967              CCC(C)(O)C(C)(C)O       2.23126    1.196300    1.143700   0.0877   84.19 -0.2432  0.0602  0.3034  1312.8772  0.224655 -426.636858 -426.625110 -426.624166 -426.672488  45.010 -2243.927003 -2258.773239 -2273.000123 -2076.661342
99967    gdb_99968              CC(C)(C)C(C)(C)OC       2.12989    1.248010    1.198190   1.0780   91.75 -0.2458  0.0746  0.3204  1322.3015  0.247779 -390.693679 -390.681581 -390.680637 -390.730477  45.772 -2415.915925 -2432.320265 -2447.733141 -2236.268256
99968    gdb_99969              CC(C)(C(C)(C)OC)O       2.17861    1.274630    1.221540   2.2575   84.70 -0.2492  0.0722  0.3214  1268.3649  0.224392 -426.630029 -426.618361 -426.617417 -426.665834  44.361 -2239.641744 -2254.538181 -2268.765065 -2072.485897
99969    gdb_99970               CC(C#C)C(C)(C)CO       2.61404    1.095940    0.946630   1.7647   87.28 -0.2581  0.0536  0.3117  1361.9351  0.201640 -388.258726 -388.247312 -388.246368 -388.294455  42.561 -2143.664243 -2156.943588 -2169.984480 -1990.087690
99970    gdb_99971               CC(C#C)C(C)(O)CO       2.74706    1.121530    0.958470   2.7414   80.33 -0.2528  0.0525  0.3053  1312.4927  0.178210 -424.190245 -424.179184 -424.178240 -424.225821  41.134 -1964.358566 -1976.081689 -1987.936589 -1823.800943
99971    gdb_99972               CC(C#N)C(C)(C)CO       2.61450    1.105120    0.953470   4.9388   81.96 -0.2796  0.0363  0.3159  1331.7703  0.191425 -404.368238 -404.357171 -404.356227 -404.403892  40.443 -2063.779837 -2076.387748 -2088.835644 -1916.533595
99972    gdb_99973               CC(C#N)C(C)(O)CO       2.75045    1.131480    0.965280   6.0670   75.12 -0.2743  0.0369  0.3111  1282.2391  0.167970 -440.299746 -440.289037 -440.288093 -440.335182  39.030 -1884.467258 -1895.522084 -1906.783988 -1750.199157
99973    gdb_99974               CC(C)(CO)C(N)C#N       2.68035    1.104430    0.960540   3.8225   78.65 -0.2647  0.0277  0.2925  1305.5059  0.180600 -420.413479 -420.402507 -420.401563 -420.448962  40.003 -1943.564800 -1955.343144 -1967.198044 -1802.588628
99974    gdb_99975               CC(C)(CO)C(O)C#C       2.70655    1.102990    0.961330   0.3784   80.04 -0.2636  0.0305  0.2940  1310.8929  0.178001 -424.185144 -424.173931 -424.172987 -424.220640  41.357 -1961.157643 -1972.785385 -1984.640285 -1820.549819
99975    gdb_99976               CC(C)(CO)C(O)C#N       2.70489    1.110890    0.967340   3.8897   74.89 -0.2788  0.0112  0.2900  1282.0559  0.167661 -440.291923 -440.281078 -440.280134 -440.327284  39.284 -1879.558255 -1890.527740 -1901.789644 -1745.243091
99976    gdb_99977               CC(N)(CO)C(N)C#N       2.64990    1.131300    0.973620   2.0788   74.91 -0.2511  0.0151  0.2661  1272.4856  0.170231 -436.461795 -436.451346 -436.450402 -436.496657  38.861 -1825.279354 -1836.496705 -1847.758609 -1690.290873
99977    gdb_99978               CC(N)(CO)C(O)C#N       2.74674    1.124460    0.981010   4.1327   71.43 -0.2487  0.0123  0.2610  1252.9478  0.157095 -456.339538 -456.328928 -456.327984 -456.374575  38.685 -1760.832925 -1771.060694 -1781.729602 -1632.691822
99978    gdb_99979               CC(O)(CO)C(N)C#N       2.21951    1.337270    1.011350   2.7301   71.72 -0.2628  0.0272  0.2900  1223.1600  0.157493 -456.345744 -456.335301 -456.334357 -456.380621  38.341 -1764.727245 -1775.059809 -1785.728717 -1636.485741
99979    gdb_99980               CC(O)(CO)C(O)C#C       2.81128    1.115710    0.978470   1.5764   73.12 -0.2565  0.0308  0.2873  1264.6780  0.154565 -460.115081 -460.104223 -460.103279 -460.150321  39.928 -1780.859247 -1790.932021 -1801.600929 -1653.205718
99980    gdb_99981               CC(O)(CO)C(O)C#N       2.81228    1.123180    0.985200   5.1996   68.02 -0.2785  0.0113  0.2898  1236.1198  0.144239 -476.221403 -476.210936 -476.209992 -476.256443  37.850 -1698.973087 -1708.402038 -1718.477950 -1577.571431
99981    gdb_99982               CCC(C)(C)C(C)C#C       2.57542    1.078810    0.934380   0.6069   94.51 -0.2578  0.0543  0.3122  1427.9393  0.225220 -352.335539 -352.323965 -352.323021 -352.371460  43.743 -2328.198325 -2343.155002 -2357.381886 -2161.627315
99982    gdb_99983               CCC(C)(C)C(C)C#N       2.57397    1.088050    0.941130   4.0120   89.08 -0.3079  0.0370  0.3449  1397.4371  0.214996 -368.445408 -368.434162 -368.433218 -368.481296  41.647 -2248.537939 -2262.811259 -2276.445147 -2088.323597
99983    gdb_99984               CCC(C)(C)C(N)C#N       2.64138    1.087610    0.948820   2.8336   85.85 -0.2660  0.0294  0.2954  1370.5015  0.204090 -384.490199 -384.479056 -384.478112 -384.525932  41.224 -2128.040524 -2141.489297 -2154.530189 -1974.106291
99984    gdb_99985               CCC(C)(C)C(O)C#C       2.66788    1.086440    0.949450   1.2464   87.32 -0.2618  0.0320  0.2939  1376.0407  0.201449 -388.261771 -388.250359 -388.249415 -388.297580  42.601 -2145.575008 -2158.855608 -2171.896500 -1992.048656
99985    gdb_99986               CCC(C)(C)C(O)C#N       2.66440    1.094460    0.955480   3.3636   82.03 -0.2940  0.0131  0.3071  1346.7668  0.191136 -404.368909 -404.357858 -404.356914 -404.404608  40.534 -2064.200896 -2076.818847 -2089.266743 -1916.982892
99986    gdb_99987               CCC(C)(O)C(C)C#C       2.64330    1.097260    0.951470   1.5792   87.57 -0.2555  0.0490  0.3046  1379.0041  0.201329 -388.265807 -388.254390 -388.253446 -388.301598  42.700 -2148.107634 -2161.385097 -2174.425989 -1994.569987
99987    gdb_99988               CCC(C)(O)C(C)C#N       2.65093    1.103550    0.957010   4.7905   82.30 -0.2807  0.0320  0.3127  1350.4784  0.191118 -404.375116 -404.364071 -404.363127 -404.410752  40.572 -2068.095844 -2080.717560 -2093.165456 -1920.838307
99988    gdb_99989               CCC(C)(O)C(N)C#N       2.18079    1.315840    0.999660   1.9996   78.79 -0.2640  0.0249  0.2890  1281.9618  0.180628 -420.423257 -420.412486 -420.411542 -420.458564  39.785 -1949.700583 -1961.605057 -1973.459957 -1808.613970
99989    gdb_99990               CCC(C)(O)C(O)C#C       2.74363    1.101420    0.963610   0.1333   80.47 -0.2514  0.0310  0.2824  1329.7329  0.177568 -424.190876 -424.179620 -424.178676 -424.226539  41.543 -1964.754524 -1976.355283 -1988.210183 -1824.251494
99990    gdb_99991               CCC(C)(O)C(O)C#N       2.74565    1.107740    0.969210   3.8400   75.30 -0.2760  0.0124  0.2884  1301.8434  0.167360 -440.297407 -440.286584 -440.285639 -440.332811  39.395 -1882.999514 -1893.982804 -1905.244081 -1748.711333
99991    gdb_99992               COC(C)(C)C(C)C#C       2.62779    1.142630    0.985030   1.0819   87.79 -0.2513  0.0552  0.3065  1342.6478  0.200924 -388.256861 -388.245403 -388.244459 -388.292922  42.329 -2142.493939 -2155.745674 -2168.786566 -1989.125719
99992    gdb_99993               COC(C)(C)C(C)C#N       2.62289    1.152890    0.992030   3.8564   82.45 -0.2656  0.0372  0.3028  1312.8481  0.190658 -404.366107 -404.354976 -404.354032 -404.402129  40.264 -2062.442615 -2075.010366 -2087.458262 -1915.427297
99993    gdb_99994               COC(C)(C)C(N)C#N       2.11279    1.280680    1.157820   3.5438   79.07 -0.2614  0.0352  0.2966  1234.5245  0.180004 -420.410030 -420.399036 -420.398092 -420.446051  39.669 -1941.400522 -1953.165061 -1965.019961 -1800.761950
99994    gdb_99995               COC(C)(C)C(O)C#C       2.14226    1.348380    1.032620   1.6323   80.48 -0.2518  0.0336  0.2854  1267.1979  0.177220 -424.178891 -424.167572 -424.166627 -424.214915  41.183 -1957.233829 -1968.795055 -1980.649327 -1816.957330
99995    gdb_99996               COC(C)(C)C(O)C#N       2.12813    1.375680    1.045690   4.0383   75.36 -0.2682  0.0146  0.2828  1235.3386  0.166916 -440.286013 -440.275060 -440.274116 -440.321933  39.125 -1875.849677 -1886.751391 -1898.013295 -1741.885290
99996    gdb_99997               CC(C)(CO)C(O)C=O       2.88709    1.032610    0.935400   1.0852   75.03 -0.2623 -0.0407  0.2216  1331.4719  0.178901 -461.368832 -461.358182 -461.357238 -461.404042  39.271 -1939.747663 -1951.728065 -1963.582965 -1798.704348
99997    gdb_99998               CC(C=O)C(C)(C)CO       2.51701    1.043280    0.922060   3.2622   81.94 -0.2432 -0.0190  0.2243  1391.4844  0.201511 -425.434666 -425.423170 -425.422226 -425.471307  41.458 -2117.392324 -2130.619586 -2143.660478 -1964.132035
99998    gdb_99999               CC(C=O)C(C)(O)CO       2.72710    1.062450    0.925230   4.3756   74.99 -0.2387 -0.0151  0.2236  1339.9412  0.178122 -461.369491 -461.358352 -461.357407 -461.405854  40.042 -1940.161192 -1951.834742 -1963.689014 -1799.841394
99999   gdb_100000               CC(O)(CO)C(O)C=O       3.07248    1.044570    0.954100   2.9357   67.89 -0.2647 -0.0342  0.2305  1279.1986  0.155191 -497.302404 -497.291999 -497.291055 -497.337474  37.974 -1761.730262 -1772.086671 -1782.755579 -1633.714034
100000  gdb_100001               CCC(C)(C)C(C)C=O       2.47016    1.028390    0.913140   2.7947   89.09 -0.2415 -0.0178  0.2237  1457.8733  0.225212 -389.510831 -389.499218 -389.498274 -389.547681  42.563 -2301.519779 -2316.451356 -2330.678240 -2135.275703
100001  gdb_100002               CCC(C)(C)C(O)C=O       2.82322    1.030240    0.929850   2.2067   82.27 -0.2685 -0.0381  0.2304  1392.1832  0.202210 -425.444327 -425.433379 -425.432435 -425.479968  40.592 -2123.454688 -2137.025825 -2150.066717 -1969.566891
100002  gdb_100003               CCC(C)(C)N(C)C=O       2.50531    1.026730    0.970210   4.1364   86.63 -0.2342  0.0339  0.2681  1415.3652  0.215280 -405.578251 -405.567184 -405.566240 -405.614256  41.050 -2195.222265 -2209.607281 -2223.241169 -2034.825317
100003  gdb_100004               CCC(C)(O)C(C)C=O       2.49286    1.061910    0.941040   2.9234   82.07 -0.2434 -0.0168  0.2266  1399.2470  0.201393 -425.444221 -425.432840 -425.431896 -425.480655  41.453 -2123.388172 -2136.687598 -2149.728490 -1969.997990
100004  gdb_100005               CCC(C)(O)C(O)C=O       2.97088    1.036660    0.942320   2.5645   75.08 -0.2619 -0.0337  0.2282  1345.0624  0.178055 -461.377224 -461.366302 -461.365358 -461.412957  39.741 -1945.013719 -1956.823438 -1968.678338 -1804.298591
100005  gdb_100006               CC(C)(CO)N(C)C=O       2.77490    1.026010    0.940920   4.1522   79.72 -0.2372  0.0341  0.2713  1361.7767  0.191654 -441.501180 -441.490212 -441.489268 -441.537103  39.921 -2010.526286 -2023.195693 -2035.643589 -1863.192820
100006  gdb_100007               COC(C)(C)C(C)C=O       2.45179    1.155570    0.981190   2.4280   82.46 -0.2489 -0.0268  0.2221  1341.9641  0.200790 -425.431843 -425.420337 -425.419393 -425.468851  41.195 -2115.620866 -2128.841853 -2141.882745 -1962.590873
100007  gdb_100008               COC(C)(C)C(O)C=O       2.48056    1.190740    0.999920   2.5608   75.28 -0.2581 -0.0335  0.2247  1288.3099  0.177877 -461.366006 -461.355175 -461.354231 -461.401693  39.211 -1937.974323 -1949.841145 -1961.696045 -1797.230329
100008  gdb_100009              CC1(CC1)C(C)(C)CO       2.41604    1.186990    1.099880   1.3714   87.91 -0.2624  0.0737  0.3361  1305.0129  0.226453 -389.477193 -389.466163 -389.465219 -389.513263  42.169 -2280.411632 -2295.709046 -2309.935930 -2113.678098
100009  gdb_100010              CC(C)(CO)C1(C)CO1       2.38050    1.207980    1.137930   1.4280   80.54 -0.2579  0.0661  0.3240  1255.3852  0.202650 -425.406644 -425.395932 -425.394988 -425.441903  40.473 -2099.808266 -2113.527496 -2126.568388 -1945.680761
100010  gdb_100011              CC(C)(CO)C1(CC1)O       2.43189    1.191610    1.128930   2.0289   80.62 -0.2455  0.0629  0.3083  1256.3816  0.203034 -425.407210 -425.396652 -425.395708 -425.441769  40.923 -2100.163436 -2113.979302 -2127.020194 -1945.596675
100011  gdb_100012              CC(O)(CO)C1(C)CC1       2.48874    1.206730    1.115000   2.3096   80.71 -0.2520  0.0627  0.3147  1256.8358  0.203475 -425.412861 -425.402401 -425.401457 -425.447654  40.516 -2103.709490 -2117.586851 -2130.627743 -1949.289565
100012  gdb_100013              CC(O)(CO)C1(C)CN1       2.48988    1.233350    1.160710   2.6345   77.45 -0.2331  0.0556  0.2887  1216.5121  0.192246 -441.459311 -441.448962 -441.448018 -441.493794  39.560 -1984.253111 -1997.310946 -2009.758842 -1836.016033
100013  gdb_100014              CC(O)(CO)C1(C)CO1       2.50861    1.242780    1.162760   2.5455   73.58 -0.2547  0.0732  0.3278  1196.1128  0.179843 -461.346185 -461.336214 -461.335270 -461.380341  38.189 -1925.536467 -1937.942947 -1949.797847 -1783.831757
100014  gdb_100015              CC(O)(CO)C1(O)CC1       2.53773    1.219710    1.145490   2.9404   73.69 -0.2487  0.0560  0.3047  1204.0669  0.180071 -461.341054 -461.331095 -461.330151 -461.375133  38.773 -1922.316718 -1934.730729 -1946.585629 -1780.563690
100015  gdb_100016              CCC(C)(C)C1(CC1)C       2.31247    1.168880    1.108420   0.1253   95.00 -0.2604  0.0778  0.3382  1364.4615  0.250222 -353.553108 -353.542086 -353.541142 -353.588275  43.251 -2464.382210 -2481.462378 -2496.875254 -2283.967098
100016  gdb_100017              CCC(C)(C)C1(C)CO1       2.33380    1.195460    1.133840   1.6271   87.92 -0.2572  0.0773  0.3346  1313.1049  0.225997 -389.482565 -389.471598 -389.470654 -389.518278  41.728 -2283.782610 -2299.119557 -2313.346441 -2116.825055
100017  gdb_100018              CCC(C)(C)C1(CC1)O       2.41127    1.180880    1.111770   1.3419   88.03 -0.2527  0.0732  0.3259  1316.5149  0.226250 -389.482722 -389.471873 -389.470929 -389.517740  42.252 -2283.881129 -2299.292122 -2313.519006 -2116.487456
100018  gdb_100019              CCC(C)(O)C1(C)CC1       2.39672    1.186470    1.117960   1.3243   88.07 -0.2561  0.0677  0.3237  1317.5936  0.226398 -389.485031 -389.474183 -389.473239 -389.519995  42.194 -2285.330047 -2300.741668 -2314.968552 -2117.902488
100019  gdb_100020              CCC(C)(O)C1(C)CN1       2.42244    1.213410    1.142920   2.8228   84.61 -0.2310  0.0603  0.2913  1281.1143  0.215009 -405.533212 -405.522309 -405.521365 -405.568512  41.416 -2166.959887 -2181.447815 -2195.081703 -2006.120545
100020  gdb_100021              CCC(C)(O)C1(C)CO1       2.45183    1.223520    1.149720   1.7587   80.91 -0.2580  0.0776  0.3356  1259.2393  0.202700 -425.420340 -425.409816 -425.408872 -425.455130  40.141 -2108.402630 -2122.239831 -2135.280723 -1953.980822
100021  gdb_100022              CCC(C)(O)C1(O)CC1       2.46619    1.199250    1.137800   0.4373   81.05 -0.2530  0.0637  0.3167  1267.0574  0.202754 -425.415448 -425.404814 -425.403870 -425.450326  40.832 -2105.332856 -2119.101031 -2132.141923 -1950.966269
100022  gdb_100023              CC1(CC1)C(C)(C)OC       2.37695    1.258760    1.160140   1.0803   88.60 -0.2456  0.0795  0.3251  1282.3284  0.225658 -389.473697 -389.462585 -389.461641 -389.510106  41.971 -2278.217860 -2293.463819 -2307.690703 -2111.697052
100023  gdb_100024              COC(C)(C)C1(C)CN1       2.29998    1.370150    1.159150   2.6579   85.03 -0.2308  0.0744  0.3052  1241.9927  0.214774 -405.520981 -405.510085 -405.509141 -405.556549  40.934 -2159.284824 -2173.777145 -2187.411033 -1998.613655
100024  gdb_100025              COC(C)(C)C1(C)CO1       2.33072    1.371810    1.161080   2.0921   81.52 -0.2503  0.0762  0.3265  1226.4176  0.201692 -425.401444 -425.390700 -425.389756 -425.436532  40.311 -2096.545220 -2110.244369 -2123.285261 -1942.310410
100025  gdb_100026              CC(C)(C1(CC1)O)OC       2.45900    1.277160    1.179530   2.0929   81.66 -0.2388  0.0741  0.3129  1230.2545  0.202371 -425.404901 -425.394334 -425.393390 -425.439804  40.487 -2098.714518 -2112.524736 -2125.565628 -1944.363619
100026  gdb_100027                CC(C)(CO)C1CC1O       2.90220    1.040230    0.963170   2.2904   81.75 -0.2550  0.0703  0.3253  1350.9517  0.203072 -425.401859 -425.391116 -425.390172 -425.436927  40.607 -2096.805636 -2110.505412 -2123.546304 -1942.558276
100027  gdb_100028                CC(O)(CO)C1CC1O       3.02741    1.078850    1.001470   3.9822   74.18 -0.2517  0.0588  0.3105  1280.6011  0.180645 -461.338059 -461.328142 -461.327198 -461.372194  38.404 -1920.437329 -1932.877695 -1944.732595 -1778.719441
100028  gdb_100029                CC1CC1C(C)(C)CO       2.40888    1.105320    0.961130   1.4027   88.94 -0.2610  0.0713  0.3323  1403.8986  0.226731 -389.476293 -389.465161 -389.464217 -389.512406  41.838 -2279.846874 -2295.080282 -2309.307166 -2113.140323
100029  gdb_100030                CC1CC1C(C)(O)CO       2.46306    1.203110    1.006200   2.2379   82.07 -0.2478  0.0602  0.3080  1315.1092  0.203459 -425.414075 -425.403483 -425.402539 -425.448959  40.305 -2104.471286 -2118.265816 -2131.306708 -1950.108464
100030  gdb_100031                CC1CN1C(C)(C)CO       2.89255    1.053720    0.975280   0.7448   86.14 -0.2146  0.0728  0.2874  1370.9005  0.214491 -405.513404 -405.502429 -405.501485 -405.549024  41.199 -2154.530189 -2168.972936 -2182.606824 -1993.891650
100031  gdb_100032                CC1NC1C(C)(O)CO       3.01647    1.010370    0.943620   3.0047   78.43 -0.2485  0.0590  0.3075  1367.2376  0.192432 -441.454460 -441.444023 -441.443079 -441.489577  39.313 -1981.209065 -1994.211679 -2006.659575 -1833.369827
100032  gdb_100033                CC1OC1C(C)(C)CO       2.57647    1.084470    0.965290   2.7786   81.88 -0.2556  0.0678  0.3235  1365.5241  0.202499 -425.404529 -425.393573 -425.392628 -425.440439  40.278 -2098.481085 -2112.047202 -2125.087466 -1944.762088
100033  gdb_100034                CC1OC1C(C)(O)CO       2.54517    1.212520    1.018400   1.8447   74.45 -0.2581  0.0703  0.3285  1266.0329  0.179844 -461.344130 -461.334001 -461.333057 -461.378670  38.253 -1924.246936 -1936.554270 -1948.409170 -1782.783189
100034  gdb_100035                CCC(C)(C)C1CC1C       2.75851    0.989970    0.917940   0.0642   96.11 -0.2594  0.0745  0.3338  1505.6751  0.250279 -353.551982 -353.540674 -353.539730 -353.588351  43.030 -2463.675635 -2480.576335 -2495.989211 -2284.014788
100035  gdb_100036                CCC(C)(C)C1CC1O       2.84364    1.026940    0.950750   1.4305   88.85 -0.2542  0.0720  0.3262  1419.1023  0.226735 -389.478233 -389.467371 -389.466427 -389.513363  41.757 -2281.064241 -2296.467077 -2310.693961 -2113.740849
100036  gdb_100037                CCC(C)(C)C1CN1C       2.84761    1.011180    0.938390   1.2243   93.03 -0.2145  0.0733  0.2878  1458.5304  0.238470 -369.582401 -369.571244 -369.570300 -369.618408  42.103 -2334.159660 -2350.265934 -2365.085814 -2160.649029
100037  gdb_100038                CCC(C)(C)C1OC1C       2.83513    1.001430    0.938910   1.6235   89.17 -0.2532  0.0752  0.3284  1454.4486  0.226289 -389.481325 -389.470271 -389.469327 -389.517131  41.424 -2283.004499 -2298.286853 -2312.513737 -2116.105303
100038  gdb_100039                CCC(C)(O)C1CC1C       2.45976    1.138440    0.977780   1.3971   88.98 -0.2601  0.0636  0.3236  1399.3915  0.226535 -389.487430 -389.476415 -389.475470 -389.523090  41.837 -2286.835441 -2302.142268 -2316.368525 -2119.844629
100039  gdb_100040                CCC(C)(O)C1CC1O       2.98049    1.062030    0.986330   2.8945   81.61 -0.2482  0.0628  0.3110  1350.3318  0.203492 -425.411635 -425.401210 -425.400265 -425.446299  40.230 -2102.940164 -2116.839488 -2129.879753 -1948.439290
100040  gdb_100041                CCC(C)(O)C1CN1C       2.98808    1.037940    0.968030   1.0471   85.99 -0.2197  0.0647  0.2844  1393.1082  0.214661 -405.514241 -405.503315 -405.502370 -405.549720  41.042 -2155.055414 -2169.528909 -2183.162169 -1994.328396
100041  gdb_100042                CCC(C)(O)C1NC1C       2.45336    1.198740    1.001070   2.5738   85.57 -0.2459  0.0660  0.3119  1349.4265  0.215819 -405.537613 -405.527080 -405.526136 -405.572475  40.395 -2169.721554 -2184.441660 -2198.075548 -2008.607363
100042  gdb_100043                CCC(C)(O)C1OC1C       2.50197    1.193780    1.005520   1.6537   81.73 -0.2593  0.0800  0.3393  1330.3126  0.202860 -425.419840 -425.409291 -425.408347 -425.454850  39.872 -2108.088875 -2121.910388 -2134.951280 -1953.805120
100043  gdb_100044                CN1CC1C(C)(C)CO       2.90247    1.026830    0.953560   1.5810   85.76 -0.2163  0.0666  0.2829  1386.8507  0.214889 -405.506492 -405.495494 -405.494550 -405.542321  40.918 -2150.192846 -2164.621161 -2178.255049 -1989.685457
100044  gdb_100045                CN1CC1C(C)(O)CO       3.03947    1.050170    0.980030   1.2080   78.67 -0.2283  0.0535  0.2818  1325.0860  0.191976 -441.439893 -441.429552 -441.428608 -441.474960  39.001 -1972.068142 -1985.130997 -1997.578893 -1824.197528
100045  gdb_100046                COC(C)(C)C1CC1C       2.17449    1.264920    1.127470   1.2017   89.38 -0.2442  0.0769  0.3211  1314.7576  0.226095 -389.476087 -389.464999 -389.464055 -389.511849  41.587 -2279.717607 -2294.978626 -2309.205510 -2112.790800
100046  gdb_100047                COC(C)(C)C1CC1O       2.44708    1.201900    1.038500   1.5450   82.46 -0.2400  0.0774  0.3174  1309.4483  0.202284 -425.394529 -425.383670 -425.382726 -425.430584  40.392 -2092.205995 -2105.832980 -2118.873872 -1938.577986
100047  gdb_100048                COC(C)(C)C1CN1C       2.35962    1.269940    1.061640   2.2017   86.26 -0.2150  0.0792  0.2942  1304.8530  0.214189 -405.501217 -405.490247 -405.489303 -405.537049  40.667 -2146.882737 -2161.328621 -2174.962509 -1986.377229
100048  gdb_100049                COC(C)(C)C1NC1C       2.49888    1.140910    1.003700   0.5980   86.07 -0.2426  0.0739  0.3165  1366.4860  0.214891 -405.515768 -405.504813 -405.503869 -405.551796  40.670 -2156.013620 -2170.468917 -2184.102805 -1995.631105
100049  gdb_100050                COC(C)(C)C1OC1C       2.30257    1.304120    1.063730   1.7123   82.05 -0.2523  0.0824  0.3346  1284.9386  0.201572 -425.399513 -425.388482 -425.387538 -425.435681  40.183 -2095.333500 -2108.852554 -2121.893446 -1941.776400
100050  gdb_100051                CC(C)(CO)C1CCC1       2.91350    1.010480    0.923110   1.3492   88.51 -0.2630  0.0729  0.3358  1427.8056  0.227605 -389.481445 -389.470787 -389.469842 -389.516819  40.285 -2283.079800 -2298.610648 -2312.836904 -2115.909520
100051  gdb_100052                CC(C)(CO)C1CCO1       2.91228    1.077690    0.979310   1.9473   80.92 -0.2448  0.0657  0.3105  1336.2699  0.204003 -425.407619 -425.397198 -425.396254 -425.442881  38.533 -2100.420088 -2114.321922 -2127.362814 -1946.294465
100052  gdb_100053                CC(C)(CO)C1COC1       2.97757    1.031060    0.946800   2.3746   80.73 -0.2422  0.0652  0.3074  1356.2461  0.203736 -425.399365 -425.388804 -425.387860 -425.435440  38.464 -2095.240628 -2109.054611 -2122.095503 -1941.625170
100053  gdb_100054                CC(O)(CO)C1CCC1       3.03509    1.044940    0.942960   2.2186   81.26 -0.2543  0.0561  0.3104  1366.1250  0.204583 -425.417203 -425.407113 -425.406169 -425.451778  38.597 -2106.434134 -2120.543674 -2133.584566 -1951.877412
100054  gdb_100055                CC(O)(CO)C1CCO1       3.08429    1.122080    1.005450   3.0747   74.13 -0.2518  0.0658  0.3176  1270.2473  0.181458 -461.344313 -461.334722 -461.333778 -461.378532  36.170 -1924.361770 -1937.006704 -1948.861604 -1782.696593
100055  gdb_100056                CC(O)(CO)C1COC1       2.97753    1.143580    1.041810   2.4507   73.53 -0.2523  0.0589  0.3112  1240.0496  0.181462 -461.333534 -461.323976 -461.323031 -461.367652  36.246 -1917.597851 -1930.263492 -1942.117765 -1775.869295
100056  gdb_100057                CCC(C)(C)C1CCC1       2.81715    1.005270    0.914900   0.0744   95.63 -0.2781  0.0766  0.3547  1492.5418  0.251219 -353.557697 -353.546924 -353.545980 -353.593115  41.449 -2467.261849 -2484.498266 -2499.911142 -2287.004241
100057  gdb_100058                CCC(C)(C)C1CCO1       2.82959    1.079970    0.975110   1.4649   88.40 -0.2403  0.0765  0.3167  1394.2985  0.227257 -389.483774 -389.473076 -389.472132 -389.519448  39.835 -2284.541268 -2300.047016 -2314.273900 -2117.559241
100058  gdb_100059                CCC(C)(C)C1COC1       2.87297    1.031150    0.942870   1.9609   87.73 -0.2411  0.0683  0.3094  1415.8462  0.227386 -389.475841 -389.465171 -389.464227 -389.511837  39.624 -2279.563239 -2295.086557 -2309.313441 -2112.783270
100059  gdb_100060                CCC(C)(O)C1CCC1       2.96478    1.035290    0.931300   1.3323   88.76 -0.2579  0.0644  0.3223  1432.3251  0.227449 -389.491334 -389.480789 -389.479845 -389.526356  40.336 -2289.285236 -2304.886993 -2319.113877 -2121.894073
100060  gdb_100061                CCC(C)(O)C1CCO1       2.99294    1.116610    0.995750   1.5884   81.56 -0.2505  0.0743  0.3248  1332.8920  0.204265 -425.419155 -425.409015 -425.408070 -425.453911  38.146 -2107.659031 -2121.737196 -2134.777460 -1953.215889
100061  gdb_100062                CCC(C)(O)C1COC1       3.01422    1.056120    0.952970   2.1977   81.00 -0.2444  0.0560  0.3003  1364.3269  0.203730 -425.408919 -425.398558 -425.397614 -425.444120  38.470 -2101.235849 -2115.175334 -2128.216226 -1947.071948
100062  gdb_100063                CC(C)(C1CCC1)OC       2.48489    1.119670    1.093870   1.1572   89.08 -0.2464  0.0773  0.3237  1350.5157  0.227017 -389.479549 -389.468880 -389.467936 -389.515000  40.031 -2281.890043 -2297.413988 -2311.640872 -2114.768081
100063  gdb_100064                COC(C)(C)C1CCO1       2.40330    1.254610    1.191580   1.6733   81.66 -0.2374  0.0784  0.3158  1242.2488  0.203141 -425.402517 -425.392016 -425.391072 -425.438205  38.306 -2097.218537 -2111.070170 -2124.111062 -1943.360232
100064  gdb_100065                CC(C)(C1COC1)OC       2.47088    1.162780    1.116250   3.0975   81.33 -0.2341  0.0676  0.3018  1284.9254  0.203180 -425.397025 -425.386525 -425.385581 -425.432595  38.249 -2093.772257 -2107.624518 -2120.665410 -1939.839907
100065  gdb_100066                 CC#CCC(C)(C)CO       4.00593    0.693850    0.686340   1.1825   90.82 -0.2406  0.0557  0.2963  1778.7251  0.201635 -388.273656 -388.261717 -388.260773 -388.311846  42.063 -2153.032952 -2165.982855 -2179.023747 -2001.000699
100066  gdb_100067                 CC#CCC(C)(O)CO       4.23175    0.702350    0.692250   2.0846   83.82 -0.2370  0.0539  0.2909  1733.7281  0.178378 -424.203272 -424.191733 -424.190788 -424.241197  40.601 -1972.533126 -1983.956300 -1995.810572 -1833.449521
100067  gdb_100068                 CCC(C)(C)CC#CC       3.92781    0.687570    0.680540   0.1428   98.22 -0.2404  0.0566  0.2970  1853.5777  0.225172 -352.350679 -352.338582 -352.337638 -352.389135  43.277 -2337.698811 -2352.327301 -2366.554185 -2172.718537
100068  gdb_100069                 CCC(C)(O)CC#CC       4.09735    0.700920    0.689730   1.1558   91.18 -0.2401  0.0496  0.2898  1798.9800  0.201409 -388.279576 -388.267666 -388.266722 -388.317671  42.207 -2156.747805 -2169.715906 -2182.756799 -2004.655939
100069  gdb_100070                 CC#CCC(C)(C)OC       2.67750    0.858780    0.773610   1.0359   90.96 -0.2365  0.0597  0.2962  1653.2271  0.201010 -388.267211 -388.255224 -388.254280 -388.306021  41.833 -2148.988657 -2161.908440 -2174.949332 -1997.345459
100070  gdb_100071               CC(=N)OC(C)(C)CO       3.04786    0.964760    0.883930   3.2207   79.63 -0.2565  0.0370  0.2936  1433.1867  0.190117 -441.494634 -441.483219 -441.482274 -441.531312  40.820 -2006.418612 -2018.807522 -2031.254791 -1859.558916
100071  gdb_100072               CC(=O)CC(C)(C)CO       3.07023    0.913560    0.848170   3.5361   82.21 -0.2389 -0.0122  0.2267  1482.2395  0.201407 -425.449856 -425.438360 -425.437416 -425.486742  41.435 -2126.924185 -2140.151447 -2153.192339 -1973.817637
100072  gdb_100073               CC(=O)CC(C)(O)CO       2.65215    1.009020    0.944100   4.1274   75.21 -0.2508 -0.0338  0.2170  1384.4026  0.178937 -461.390535 -461.379988 -461.379043 -461.426213  38.838 -1953.366491 -1965.411526 -1977.265799 -1812.616850
100073  gdb_100074               CC(=O)NC(C)(C)CO       3.16795    0.929310    0.859760   4.6753   79.61 -0.2373  0.0365  0.2738  1459.0036  0.190322 -441.522369 -441.510659 -441.509714 -441.560787  41.219 -2023.822574 -2036.026369 -2048.473638 -1878.054743
100074  gdb_100075               CC(=O)OC(C)(C)CO       3.14256    0.975930    0.899040   3.0788   75.54 -0.2600  0.0192  0.2792  1399.3736  0.177867 -461.405887 -461.394611 -461.393667 -461.442454  39.832 -1963.000009 -1974.587590 -1986.442490 -1822.808223
100075  gdb_100076       CC(C)(C[NH3+])CC([O-])=O       3.31608    0.897850    0.846370  19.0492   87.41 -0.1478 -0.0425  0.1053  1450.4749  0.192349 -441.435529 -441.425032 -441.424088 -441.470939  39.124 -1969.329692 -1982.294656 -1994.742552 -1821.674315
100076  gdb_100077               CC(C)(CC(=O)N)CO       3.14234    0.923430    0.858710   4.0715   78.57 -0.2412  0.0297  0.2709  1437.0526  0.191337 -441.522540 -441.511218 -441.510274 -441.559391  40.981 -2023.929878 -2036.377147 -2048.825043 -1877.178741
100077  gdb_100078               CC(C)(CO)NC(=O)N       3.21563    0.933450    0.865250   3.3165   75.45 -0.2462  0.0529  0.2991  1418.3683  0.180818 -457.584841 -457.574045 -457.573101 -457.620145  40.189 -1914.420145 -1926.308303 -1938.163203 -1773.075625
100078  gdb_100079               CC(C)(CO)OC(=O)N       3.22886    0.983630    0.907660   3.5847   71.82 -0.2600  0.0580  0.3180  1356.9810  0.167791 -477.470201 -477.459372 -477.458428 -477.505719  39.335 -1854.753452 -1865.732349 -1876.994253 -1720.280783
100079  gdb_100080       CC([NH3+])(CO)CC([O-])=O       2.56843    1.042250    0.989670   5.4705   71.30 -0.2458  0.0310  0.2768  1308.9662  0.169854 -477.460305 -477.450375 -477.449431 -477.494913  37.068 -1848.543623 -1860.086651 -1871.348555 -1713.499921
100080  gdb_100081       CC(O)(C[NH3+])CC([O-])=O       3.44239    0.930040    0.882900   7.0646   71.26 -0.2499  0.0262  0.2761  1381.2388  0.169917 -477.462565 -477.452597 -477.451653 -477.497352  37.267 -1849.961793 -1861.480976 -1872.742880 -1715.030415
100081  gdb_100082               CC(O)(CO)CC(N)=O       3.37705    0.929510    0.874870   4.5183   71.57 -0.2336  0.0373  0.2709  1382.3080  0.168677 -477.459267 -477.448754 -477.447809 -477.494673  38.992 -1847.892268 -1859.069459 -1870.330735 -1713.349319
100082  gdb_100083               CCC(C)(C)CC(=O)C       3.12429    0.867700    0.811650   2.4834   89.37 -0.2399 -0.0108  0.2292  1597.6512  0.224674 -389.528083 -389.516295 -389.515351 -389.565693  42.799 -2312.345565 -2327.167327 -2341.394211 -2146.578395
100083  gdb_100084               CCC(C)(C)CC(=O)N       3.08862    0.909870    0.846920   3.3649   85.72 -0.2400  0.0307  0.2707  1511.2465  0.214923 -405.599317 -405.587813 -405.586868 -405.636197  42.204 -2208.441369 -2222.552164 -2236.185425 -2048.593492
100084  gdb_100085               CCC(C)(C)NC(=O)C       3.08057    0.922070    0.851190   3.4628   86.71 -0.2360  0.0370  0.2730  1527.5765  0.214250 -405.600949 -405.589259 -405.588314 -405.638774  42.219 -2209.465464 -2223.459542 -2237.092803 -2050.210582
100085  gdb_100086               CCC(C)(C)NC(=O)N       3.15090    0.930310    0.860110   3.4501   82.82 -0.2420  0.0581  0.3001  1482.7781  0.204159 -421.662334 -421.651249 -421.650305 -421.697949  41.562 -2099.380933 -2112.865474 -2125.906366 -1945.116630
100086  gdb_100087               CCC(C)(C)OC(=O)C       2.28997    1.174630    0.974020   1.8780   82.52 -0.2588  0.0195  0.2783  1379.1190  0.201599 -425.484458 -425.473086 -425.472142 -425.521100  40.959 -2148.637252 -2161.942325 -2174.983217 -1995.377591
100087  gdb_100088               CCC(C)(C)OC(=O)N       2.34855    1.182130    0.983490   2.3012   78.82 -0.2589  0.0579  0.3168  1340.1522  0.191509 -441.548881 -441.537975 -441.537030 -441.584382  40.464 -2040.459093 -2053.167405 -2065.614673 -1892.860818
100088  gdb_100089       CCC(C)([NH3+])CC([O-])=O       2.44443    1.033010    0.981470   6.3316   78.31 -0.2448  0.0308  0.2756  1373.0342  0.193081 -441.534137 -441.523876 -441.522932 -441.569199  38.565 -2031.207100 -2044.320156 -2056.768052 -1883.333349
100089  gdb_100090               CCC(C)(O)CC(C)=O       3.09609    0.930020    0.865280   3.3167   82.50 -0.2366 -0.0097  0.2268  1482.2096  0.201480 -425.458293 -425.446945 -425.446001 -425.495096  41.394 -2132.218479 -2145.538612 -2158.579504 -1979.059847
100090  gdb_100091               CCC(C)(O)CC(N)=O       3.26056    0.919890    0.864210   4.1655   78.69 -0.2328  0.0376  0.2704  1453.7252  0.191698 -441.533935 -441.522991 -441.522047 -441.569903  40.633 -2031.080343 -2043.764810 -2056.212706 -1883.775115
100091  gdb_100092       C[NH2+]C(C)(C)CC([O-])=O       3.24549    0.902600    0.845910  14.9986   83.67 -0.1675 -0.0083  0.1592  1463.8617  0.192159 -441.459089 -441.448456 -441.447512 -441.494774  39.269 -1984.113805 -1996.993427 -2009.441323 -1836.630992
100092  gdb_100093               CC(=O)CC(C)(C)OC       2.25726    1.149660    1.036020   2.7372   82.51 -0.2340 -0.0057  0.2282  1350.5305  0.200948 -425.447497 -425.436011 -425.435067 -425.484498  41.174 -2125.443892 -2138.677429 -2151.718321 -1972.409507
100093  gdb_100094               CC(C)(CC(=O)N)OC       2.50687    1.132100    0.961240   4.1578   78.78 -0.2331  0.0378  0.2709  1341.9902  0.191189 -441.521952 -441.510877 -441.509933 -441.558472  40.371 -2023.560903 -2036.163166 -2048.611062 -1876.602060
100094  gdb_100095                CC(C)CC(C)(C)CO       2.40026    0.893680    0.836680   1.3445   92.19 -0.2630  0.0730  0.3360  1621.6675  0.248968 -390.699439 -390.687399 -390.686454 -390.736183  44.962 -2419.530377 -2435.971113 -2451.383361 -2239.848822
100095  gdb_100096                CC(C)CC(C)(O)CO       3.03250    0.854360    0.804260   2.3616   85.40 -0.2549  0.0604  0.3153  1598.5647  0.225689 -426.635157 -426.623538 -426.622593 -426.671461  43.476 -2242.859611 -2257.786795 -2272.013051 -2076.016890
100096  gdb_100097                CC(C)OC(C)(C)CO       2.81671    0.919080    0.852510   0.3384   85.70 -0.2410  0.0695  0.3105  1539.9846  0.224057 -426.629373 -426.617316 -426.616372 -426.666625  44.027 -2239.230098 -2253.882434 -2268.109318 -2072.982257
100097  gdb_100098                CC(O)CC(C)(C)CO       2.45818    0.927210    0.878640   2.2193   85.24 -0.2540  0.0635  0.3175  1531.8534  0.225573 -426.628581 -426.616840 -426.615896 -426.665129  43.726 -2238.733111 -2253.583739 -2267.810623 -2072.043503
100098  gdb_100099                CC(O)CC(C)(O)CO       3.17812    0.865530    0.825020   3.9206   78.41 -0.2425  0.0520  0.2945  1528.6621  0.202659 -462.567209 -462.556058 -462.555113 -462.603450  41.741 -2063.888396 -2077.331521 -2090.371786 -1910.121081
100099  gdb_100100                CCC(C)(C)CC(C)C       2.77153    0.826390    0.772870   0.0914   99.32 -0.2899  0.0726  0.3625  1742.5021  0.272676 -354.775601 -354.763443 -354.762499 -354.812420  46.063 -2603.655950 -2621.800373 -2638.399241 -2410.906521
100100  gdb_100101                CCC(C)(C)CC(C)O       2.91435    0.838090    0.784520   1.3555   92.38 -0.2571  0.0663  0.3234  1673.7462  0.248868 -390.705136 -390.693143 -390.692198 -390.742203  44.995 -2423.105296 -2439.575524 -2454.987773 -2243.626427
100101  gdb_100102                CCC(C)(C)OC(C)C       2.10915    1.069320    0.958070   1.0287   92.67 -0.2399  0.0739  0.3138  1507.0247  0.247850 -390.707039 -390.694941 -390.693997 -390.744048  45.107 -2424.299445 -2440.703786 -2456.116662 -2244.784181
100102  gdb_100103                CCC(C)(O)CC(C)C       2.93566    0.844710    0.793500   1.2101   92.54 -0.2558  0.0621  0.3179  1674.0665  0.248673 -390.710189 -390.698163 -390.697218 -390.747012  45.087 -2426.276099 -2442.725620 -2458.137868 -2246.644117
100103  gdb_100104                CCC(C)(O)CC(C)O       2.55265    0.945930    0.891840   3.2221   85.64 -0.2439  0.0560  0.2999  1527.4657  0.225816 -426.641815 -426.630322 -426.629378 -426.677852  43.377 -2247.037565 -2262.043816 -2276.270700 -2080.027300
100104  gdb_100105                CC(C)CC(C)(C)OC       2.38382    1.007480    0.864070   1.2717   92.74 -0.2463  0.0750  0.3213  1564.9077  0.248291 -390.697458 -390.685357 -390.684413 -390.734732  44.755 -2418.287282 -2434.689739 -2450.102615 -2238.938307
100105  gdb_100106                COC(C)(C)CC(C)O       2.43051    1.046480    0.894550   3.1318   85.77 -0.2418  0.0684  0.3102  1485.6631  0.225231 -426.630047 -426.618402 -426.617457 -426.666840  43.060 -2239.653040 -2254.563908 -2268.790165 -2073.117171
100106  gdb_100107                CC(C)(CC1CC1)CO       3.43469    0.815740    0.804050   1.2907   88.87 -0.2630  0.0718  0.3348  1594.2416  0.226712 -389.479381 -389.468346 -389.467402 -389.515383  41.320 -2281.784621 -2297.078898 -2311.305782 -2115.008417
100107  gdb_100108                CC(C)(CO)CC1CO1       3.55694    0.831830    0.823150   2.6888   82.08 -0.2626  0.0690  0.3316  1523.4196  0.202750 -425.402847 -425.392038 -425.391093 -425.438939  39.562 -2097.425615 -2111.083976 -2124.124240 -1943.820824
100108  gdb_100109                CC(C)(CN1CC1)CO       3.50060    0.853420    0.838490   2.1548   86.12 -0.2304  0.0716  0.3020  1523.9575  0.215176 -405.513628 -405.502837 -405.501893 -405.549228  40.117 -2154.670751 -2169.228960 -2182.862848 -1994.019662
100109  gdb_100110                CC(C)(CO)OC1CC1       3.41623    0.890130    0.879260   0.4578   82.40 -0.2361  0.0708  0.3068  1472.9696  0.202227 -425.401546 -425.390716 -425.389772 -425.437751  40.107 -2096.609225 -2110.254409 -2123.295301 -1943.075343
100110  gdb_100111                CC(O)(CO)CC1CC1       3.54942    0.846860    0.838410   2.5765   81.53 -0.2562  0.0669  0.3231  1514.4449  0.203871 -425.414254 -425.403799 -425.402854 -425.449532  39.605 -2104.583610 -2118.464109 -2131.504373 -1950.468027
100111  gdb_100112                CC(O)(CO)CC1CN1       3.79263    0.841110    0.818970   3.7451   78.45 -0.2364  0.0567  0.2931  1501.5634  0.192421 -441.452519 -441.442103 -441.441158 -441.487849  38.792 -1979.991070 -1993.006862 -2005.454131 -1832.285492
100112  gdb_100113                CC(O)(CO)CC1CO1       3.86738    0.846740    0.825500   3.1574   75.03 -0.2557  0.0593  0.3150  1473.4952  0.179612 -461.336040 -461.325689 -461.324744 -461.371400  38.075 -1919.170388 -1931.338415 -1943.192688 -1778.221199
100113  gdb_100114                CC(O)(CO)CN1CC1       3.65747    0.874990    0.865590   2.8593   79.00 -0.2380  0.0510  0.2890  1457.4520  0.191983 -441.446078 -441.435871 -441.434927 -441.481219  38.305 -1975.949285 -1989.096226 -2001.544122 -1828.125107
100114  gdb_100115                CCC(C)(C)CC1CC1       3.32489    0.807570    0.798060   0.0826   96.10 -0.2672  0.0769  0.3441  1667.0003  0.250406 -353.555348 -353.544188 -353.543244 -353.591535  42.443 -2465.787830 -2482.781402 -2498.194278 -2286.012777
100115  gdb_100116                CCC(C)(C)CC1CO1       3.44703    0.823730    0.817230   1.6730   89.24 -0.2619  0.0747  0.3366  1594.6413  0.226399 -389.479114 -389.468134 -389.467190 -389.515583  40.730 -2281.617076 -2296.945866 -2311.172750 -2115.133919
100116  gdb_100117                CCC(C)(C)CN1CC1       3.40298    0.844340    0.831310   1.0314   93.33 -0.2299  0.0782  0.3081  1595.5664  0.238749 -369.590759 -369.579814 -369.578870 -369.626553  41.315 -2339.404380 -2355.643686 -2370.463566 -2165.760090
100117  gdb_100118                CCC(C)(C)OC1CC1       2.33695    1.097480    0.971940   1.0234   89.35 -0.2349  0.0809  0.3158  1429.9797  0.225867 -389.479496 -389.468574 -389.467630 -389.515465  41.270 -2281.856785 -2297.221970 -2311.448854 -2115.059873
100118  gdb_100119                CCC(C)(O)CC1CC1       3.49375    0.830140    0.824740   1.2109   89.08 -0.2522  0.0625  0.3147  1596.4319  0.226517 -389.486371 -389.475360 -389.474415 -389.522746  41.398 -2286.170909 -2301.480246 -2315.706503 -2119.628766
100119  gdb_100120                CCC(C)(O)CC1CO1       3.70529    0.834280    0.817220   2.6795   82.26 -0.2587  0.0608  0.3195  1548.1977  0.202779 -425.411050 -425.400411 -425.399467 -425.446584  39.551 -2102.573071 -2116.338108 -2129.379000 -1948.618130
100120  gdb_100121                CCC(C)(O)CN1CC1       3.58733    0.868080    0.860240   2.0230   86.44 -0.2298  0.0610  0.2908  1525.2820  0.214799 -405.521411 -405.510625 -405.509680 -405.557080  40.282 -2159.554653 -2174.116000 -2187.749260 -1998.946862
100121  gdb_100122                CC(C)(CC1CC1)OC       2.76105    0.941400    0.897520   1.0495   89.39 -0.2460  0.0791  0.3251  1513.0361  0.226167 -389.475648 -389.464622 -389.463677 -389.511835  41.055 -2279.442130 -2294.742055 -2308.968311 -2112.782015
100122  gdb_100123                COC(C)(C)CC1CO1       2.82164    0.936230    0.891260   2.8718   81.85 -0.2507  0.0709  0.3216  1468.9082  0.202335 -425.398347 -425.387570 -425.386626 -425.434516  39.269 -2094.601824 -2108.280265 -2121.321157 -1941.045352
100123  gdb_100124                CC(C)(CN1CC1)OC       3.44237    0.882330    0.868890   0.6461   86.60 -0.2326  0.0836  0.3162  1511.1980  0.214364 -405.509439 -405.498537 -405.497593 -405.545569  40.021 -2152.042116 -2166.530671 -2180.164559 -1991.723606
100124  gdb_100125                 CCC(C)(C)OC=NC       2.67050    0.865410    0.778060   2.9853   90.84 -0.2406  0.0328  0.2735  1659.0179  0.213389 -405.559528 -405.547976 -405.547031 -405.596257  41.741 -2183.473414 -2197.554088 -2211.187349 -2023.530782
100125  gdb_100126                 CC(C)(CO)OC=NC       3.96607    0.730990    0.719670   2.1781   83.70 -0.2418  0.0328  0.2745  1700.5696  0.189612 -441.481710 -441.470198 -441.469253 -441.518586  40.654 -1998.308686 -2010.636727 -2023.083996 -1851.573236
100126  gdb_100127                 CC(C)(CCC#C)CO       3.66607    0.709490    0.690560   1.4129   88.17 -0.2574  0.0602  0.3175  1727.5604  0.201898 -388.260107 -388.248657 -388.247712 -388.296689  41.921 -2144.530833 -2157.787588 -2170.827852 -1991.489545
100127  gdb_100128                 CC(C)(CCC#N)CO       3.69361    0.707680    0.689930   4.0197   83.02 -0.2776  0.0400  0.3176  1694.2683  0.191711 -404.369330 -404.358265 -404.357321 -404.405701  39.776 -2064.465077 -2077.074243 -2089.522139 -1917.668759
100128  gdb_100129                 CC(C)(CO)NCC#N       3.64702    0.746400    0.723300   3.9143   79.92 -0.2440  0.0266  0.2706  1620.8906  0.180246 -420.404620 -420.393728 -420.392784 -420.440774  39.168 -1938.005698 -1949.834243 -1961.689143 -1797.450585
100129  gdb_100130                 CC(C)(CO)OCC#C       3.56640    0.781110    0.751230   0.6911   81.58 -0.2504  0.0387  0.2892  1595.8511  0.177453 -424.176748 -424.165475 -424.164530 -424.213585  40.537 -1955.889077 -1967.479168 -1979.333441 -1816.122743
100130  gdb_100131                 CC(C)(CO)OCC#N       3.21867    0.909230    0.854100   3.7919   75.50 -0.2788  0.0173  0.2961  1417.5523  0.167312 -440.283949 -440.273179 -440.272234 -440.320024  38.441 -1874.554498 -1885.571046 -1896.832323 -1740.687376
100131  gdb_100132                 CC(O)(CO)CCC#C       3.98637    0.718550    0.700140   2.7290   81.11 -0.2536  0.0565  0.3102  1672.3839  0.178672 -424.193252 -424.182260 -424.181316 -424.229255  40.426 -1966.245486 -1978.011907 -1989.866807 -1825.955809
100132  gdb_100133                 CC(O)(CO)CCC#N       4.01726    0.717960    0.700550   5.3971   75.99 -0.2742  0.0425  0.3167  1637.2246  0.168488 -440.302857 -440.292250 -440.291306 -440.338696  38.266 -1886.419438 -1897.538270 -1908.800174 -1752.404224
100133  gdb_100134                 CCC(C)(C)CCC#C       3.49416    0.708470    0.685820   0.9239   95.52 -0.2558  0.0599  0.3156  1798.8810  0.225520 -352.335916 -352.324306 -352.323362 -352.372831  43.094 -2328.434895 -2343.368982 -2357.595866 -2162.487630
100134  gdb_100135                 CCC(C)(C)CCC#N       3.52033    0.706370    0.684970   4.3596   90.31 -0.3072  0.0404  0.3476  1766.1475  0.215318 -368.445246 -368.434013 -368.433069 -368.481975  40.966 -2248.436283 -2262.717760 -2276.351648 -2088.749675
100135  gdb_100136                 CCC(C)(C)NCC#N       3.47210    0.745620    0.717970   4.4847   87.26 -0.2413  0.0282  0.2694  1690.7247  0.203742 -384.481081 -384.469958 -384.469014 -384.517714  40.430 -2122.318897 -2135.780220 -2148.821112 -1968.949422
100136  gdb_100137                 CCC(C)(C)OCC#C       2.25205    1.105480    0.943740   1.1025   87.33 -0.2559  0.0369  0.2929  1409.4389  0.201188 -388.254598 -388.243350 -388.242406 -388.290834  41.675 -2141.073886 -2154.457398 -2167.498290 -1987.815480
100137  gdb_100138                 CCC(C)(C)OCC#N       2.26467    1.112370    0.951680   3.7711   82.40 -0.2790  0.0166  0.2956  1377.0481  0.190936 -404.362096 -404.351228 -404.350284 -404.398102  39.610 -2059.925677 -2072.658462 -2085.106358 -1912.900318
100138  gdb_100139                 CCC(C)(O)CCC#C       3.78579    0.716910    0.693650   1.3123   88.48 -0.2527  0.0578  0.3105  1742.7330  0.201660 -388.268586 -388.257224 -388.256280 -388.305000  42.008 -2149.851482 -2163.163458 -2176.204350 -1996.704773
100139  gdb_100140                 CCC(C)(O)CCC#N       3.81340    0.716190    0.693830   4.0617   83.37 -0.2804  0.0408  0.3212  1708.0070  0.191610 -404.377887 -404.366956 -404.366011 -404.414041  39.780 -2069.834671 -2082.527923 -2094.975192 -1922.902184
100140  gdb_100141                 CC(C)(CCC#C)OC       3.01361    0.805330    0.758820   1.9320   88.77 -0.2487  0.0622  0.3109  1642.4648  0.201205 -388.256581 -388.245109 -388.244165 -388.293460  41.722 -2142.318236 -2155.561186 -2168.602078 -1989.463319
100141  gdb_100142                 CC(C)(CCC#N)OC       3.00492    0.807930    0.759740   5.2898   83.57 -0.2643  0.0432  0.3075  1607.1872  0.191068 -404.366256 -404.355168 -404.354224 -404.402965  39.561 -2062.536114 -2075.130847 -2087.578743 -1915.951894
100142  gdb_100143                 CC(C)(CCC=O)CO       3.69333    0.667150    0.660910   3.0863   83.31 -0.2482 -0.0186  0.2296  1781.0204  0.201709 -425.438021 -425.426561 -425.425616 -425.475314  40.693 -2119.497616 -2132.747469 -2145.787733 -1966.646464
100143  gdb_100144                 CC(C)(CNC=O)CO       3.22814    0.851480    0.802000   3.3811   79.59 -0.2503  0.0314  0.2817  1513.5800  0.191799 -441.511969 -441.500862 -441.499918 -441.548665  39.765 -2017.296480 -2029.878663 -2042.326559 -1870.448079
100144  gdb_100145                 CC(C)(CO)COC=O       3.89806    0.750270    0.744490   4.9190   76.44 -0.2778  0.0088  0.2866  1589.9634  0.178841 -461.383765 -461.372779 -461.371834 -461.420456  38.659 -1949.118255 -1960.887814 -1972.742086 -1809.004281
100145  gdb_100146                 CC(C)(CO)OCC=O       3.80175    0.717150    0.700280   3.0682   76.01 -0.2542 -0.0246  0.2296  1668.4635  0.176999 -461.358471 -461.347055 -461.346111 -461.396313  39.533 -1933.246042 -1944.745772 -1956.600672 -1793.854331
100146  gdb_100147                 CC(O)(CO)CCC=O       4.07035    0.675250    0.664900   4.4178   76.30 -0.2450 -0.0148  0.2302  1728.0787  0.178531 -461.371428 -461.360430 -461.359486 -461.408139  39.179 -1941.376677 -1953.138705 -1964.993605 -1801.275252
100147  gdb_100148                 CC(O)(CO)CNC=O       3.73146    0.803300    0.779460   4.1822   72.96 -0.2466  0.0362  0.2828  1515.0544  0.168622 -477.446314 -477.435668 -477.434723 -477.482592  38.161 -1839.764144 -1850.857876 -1862.119152 -1705.768382
100148  gdb_100149                 CC(O)(CO)COC=N       3.58147    0.852360    0.830650   1.6514   73.47 -0.2591  0.0198  0.2789  1460.0592  0.168362 -477.414207 -477.403762 -477.402817 -477.450043  37.795 -1819.616713 -1830.836574 -1842.097850 -1685.343592
100149  gdb_100150                 CC(O)(CO)COC=O       3.70535    0.825770    0.807770   2.0241   68.93 -0.2736  0.0028  0.2764  1462.4772  0.155919 -497.317498 -497.307129 -497.306185 -497.353390  36.938 -1771.201883 -1781.580882 -1792.249790 -1643.701467
100150  gdb_100151                 CCC(C)(C)CCC=O       3.53315    0.666390    0.657200   2.9240   90.61 -0.2471 -0.0177  0.2295  1853.5301  0.225235 -389.514070 -389.502409 -389.501465 -389.551847  41.904 -2303.552281 -2318.453737 -2332.680621 -2137.889905
100151  gdb_100152                 CCC(C)(C)CNC=O       3.10915    0.855740    0.803740   3.5269   86.67 -0.2498  0.0313  0.2811  1571.3351  0.215318 -405.589019 -405.577746 -405.576802 -405.625839  40.988 -2201.979282 -2216.235031 -2229.868919 -2042.093754
100152  gdb_100153                 CCC(C)(C)COC=O       3.80839    0.741510    0.736140   4.0389   83.57 -0.2773  0.0094  0.2867  1666.5273  0.202443 -425.461659 -425.450511 -425.449567 -425.498537  39.867 -2134.330674 -2147.776309 -2160.817201 -1981.219105
100153  gdb_100154                 CCC(C)(C)OCC=O       2.53624    0.860690    0.763050   3.0777   83.00 -0.2536 -0.0243  0.2293  1618.3044  0.200602 -425.436350 -425.424818 -425.423873 -425.474241  40.716 -2118.449049 -2131.653721 -2144.693985 -1965.973147
100154  gdb_100155                 CCC(C)(O)CCC=O       3.88600    0.671200    0.659840   3.1280   83.82 -0.2473 -0.0172  0.2301  1802.0888  0.201677 -425.446455 -425.435175 -425.434231 -425.483351  40.653 -2124.790027 -2138.152831 -2151.193723 -1971.689754
100155  gdb_100156                 CCC(C)(O)CNC=O       3.58808    0.787530    0.762640   3.5990   80.28 -0.2471  0.0344  0.2815  1601.3146  0.191920 -441.521715 -441.510853 -441.509909 -441.558004  39.503 -2023.412183 -2036.148106 -2048.596002 -1876.308386
100156  gdb_100157                 CCC(C)(O)COC=O       3.70477    0.822480    0.809890   4.5069   76.19 -0.2691  0.0170  0.2861  1520.9616  0.178842 -461.392889 -461.381977 -461.381033 -461.429112  38.831 -1954.843647 -1966.659642 -1978.514542 -1814.435998
100157  gdb_100158                 CC(C)(CCC=O)OC       2.97362    0.765010    0.722640   3.6685   83.87 -0.2442 -0.0139  0.2302  1689.3547  0.201219 -425.434823 -425.423417 -425.422473 -425.472136  40.413 -2117.490842 -2130.774580 -2143.815473 -1964.652240
100158  gdb_100159                 CC(C)(CNC=O)OC       2.93442    0.914660    0.842860   3.9699   80.33 -0.2462  0.0369  0.2831  1486.4445  0.191228 -441.510502 -441.499375 -441.498430 -441.547661  39.453 -2016.375925 -2028.945557 -2041.392826 -1869.818060
100159  gdb_100160                 CC(C)(COC=O)OC       3.88217    0.767580    0.761390   3.7079   76.83 -0.2637  0.0063  0.2701  1586.1782  0.178226 -461.379206 -461.368182 -461.367238 -461.416250  38.465 -1946.257442 -1958.003155 -1969.858055 -1806.364978
100160  gdb_100161                CC#CC(C)(CO)C=O       2.27084    0.998950    0.855100   3.2020   81.09 -0.2377 -0.0169  0.2208  1468.7656  0.154305 -423.005345 -422.993876 -422.992932 -423.044046  38.503 -1848.674772 -1858.364766 -1869.033674 -1723.449076
100161  gdb_100162                CC#CC(O)(CO)C=O       2.46429    0.971610    0.862660   4.8472   74.96 -0.2467 -0.0355  0.2112  1429.6994  0.130963 -458.934099 -458.923199 -458.922255 -458.971727  36.862 -1667.634033 -1675.903347 -1685.386263 -1554.849958
100162  gdb_100163                CCC(C)(C=O)C#CC       2.43411    0.926530    0.850820   2.6510   89.25 -0.2402 -0.0248  0.2153  1539.9079  0.178063 -387.085543 -387.074048 -387.073104 -387.123693  39.646 -2035.332972 -2046.784383 -2058.639283 -1896.646580
100163  gdb_100164                CCC(O)(C=O)C#CC       2.47684    0.947630    0.856920   3.5632   82.27 -0.2446 -0.0329  0.2117  1491.3588  0.154001 -423.011152 -422.999777 -422.998833 -423.048882  38.691 -1852.318717 -1862.067697 -1872.736605 -1726.483709
100164  gdb_100165                CNC(C)(C=O)C#CC       2.47228    0.955700    0.871200   2.0588   86.05 -0.2187 -0.0274  0.1913  1493.7269  0.166760 -403.120309 -403.108956 -403.108012 -403.158166  38.986 -1908.544778 -1919.196116 -1930.458020 -1776.051900
100165  gdb_100166                COC(C)(C=O)C#CC       2.34920    0.999520    0.853830   1.7158   82.92 -0.2382 -0.0346  0.2036  1478.0471  0.153610 -422.996598 -422.985217 -422.984273 -423.035116  38.227 -1843.185951 -1852.931166 -1863.600074 -1717.845421
100166  gdb_100167              CC(=O)C(C)(CO)C=O       1.99094    1.436260    1.105380   1.7686   72.47 -0.2498 -0.0518  0.1980  1190.8095  0.154496 -460.186842 -460.176105 -460.175160 -460.222763  37.693 -1825.889920 -1836.038623 -1846.706904 -1698.663725
100167  gdb_100168              CC(=O)C(O)(CO)C=O       2.09584    1.353910    1.202060   3.2046   65.84 -0.2431 -0.0518  0.1913  1141.1215  0.130558 -496.114296 -496.103818 -496.102874 -496.150456  36.333 -1644.033419 -1652.566914 -1662.049830 -1530.072137
100168  gdb_100169              CC(CO)(C=O)C(N)=O       2.03570    1.493670    1.090740   1.1975   68.70 -0.2493 -0.0406  0.2087  1157.9076  0.144932 -476.261785 -476.251553 -476.250608 -476.297087  36.610 -1724.313156 -1733.889571 -1743.964855 -1603.075907
100169  gdb_100170              CCC(C)(C=O)C(C)=O       2.02879    1.358250    1.121700   2.9396   78.85 -0.2461 -0.0403  0.2059  1245.5508  0.177473 -424.260613 -424.249409 -424.248465 -424.297537  39.190 -2008.515119 -2020.148509 -2032.003409 -1868.803378
100170  gdb_100171              CCC(C)(C=O)C(N)=O       1.96217    1.430100    1.155220   1.7225   75.82 -0.2481 -0.0463  0.2017  1198.4187  0.168149 -440.338249 -440.327697 -440.326753 -440.373975  38.041 -1908.628237 -1919.781582 -1931.043486 -1774.542114
100171  gdb_100172              CCC(O)(C=O)C(C)=O       2.07650    1.339510    1.168210   2.6568   72.28 -0.2472 -0.0464  0.2008  1198.8938  0.153428 -460.188974 -460.177897 -460.176953 -460.226426  38.156 -1827.227769 -1837.163119 -1847.832027 -1700.962291
100172  gdb_100173              CCC(O)(C=O)C(N)=O       2.13019    1.315790    1.212330   4.6806   68.85 -0.2430 -0.0401  0.2030  1162.4135  0.143668 -476.264120 -476.253540 -476.252595 -476.300019  37.432 -1725.778389 -1735.136431 -1745.211716 -1604.915763
100173  gdb_100174              CNC(C)(C=O)C(C)=O       2.04067    1.312230    1.211360   1.8428   76.19 -0.2257 -0.0477  0.1780  1204.6319  0.166842 -440.301195 -440.290423 -440.289478 -440.337365  38.198 -1885.376518 -1896.391811 -1907.653088 -1751.569009
100174  gdb_100175              CNC(C)(C=O)C(N)=O       1.77334    1.525850    1.219750   2.6580   72.63 -0.2296 -0.0370  0.1926  1162.9887  0.157236 -456.380262 -456.370026 -456.369082 -456.415380  37.172 -1786.387601 -1796.850059 -1807.518967 -1658.297327
100175  gdb_100176              COC(C)(C=O)C(C)=O       2.05977    1.483560    1.093150   3.4687   72.41 -0.2464 -0.0333  0.2131  1190.6868  0.153308 -460.177468 -460.166430 -460.165486 -460.214347  37.774 -1820.007651 -1829.967474 -1840.636382 -1693.382610
100176  gdb_100177              COC(C)(C=O)C(N)=O       2.07957    1.562480    1.145840   1.8267   69.27 -0.2430 -0.0481  0.1949  1132.3786  0.144157 -476.252105 -476.241952 -476.241008 -476.287004  36.473 -1718.238869 -1727.864857 -1737.940769 -1596.748734
100177  gdb_100178              NC(=O)C(O)(CO)C=O       2.38247    1.346350    1.146870   3.0794   61.64 -0.2562 -0.0432  0.2130  1109.4167  0.122181 -512.194300 -512.184759 -512.183815 -512.228808  34.412 -1545.632478 -1553.864769 -1562.754689 -1437.011925
100178  gdb_100179               CC(C)C(C)(CO)C=O       1.95026    1.342740    1.079100   2.7688   81.47 -0.2411 -0.0170  0.2241  1288.2830  0.201586 -425.436089 -425.424615 -425.423670 -425.472458  41.450 -2118.285269 -2131.526336 -2144.566601 -1964.854298
100179  gdb_100180               CC(C)C(O)(CO)C=O       2.26483    1.298620    1.036450   1.5005   74.64 -0.2475 -0.0386  0.2089  1258.0510  0.179467 -461.371097 -461.360515 -461.359570 -461.406751  38.872 -1941.168971 -1953.192044 -1965.046316 -1800.404270
100180  gdb_100181               CC(O)C(C)(CO)C=O       1.96957    1.417700    1.042110   3.7711   74.70 -0.2481 -0.0310  0.2170  1244.1579  0.178795 -461.368024 -461.357139 -461.356195 -461.403617  39.452 -1939.240636 -1951.073573 -1962.928473 -1798.437656
100181  gdb_100182               CC(O)C(O)(CO)C=O       2.02744    1.396470    1.108720   4.0070   67.50 -0.2433 -0.0243  0.2190  1188.4444  0.155134 -497.298109 -497.287571 -497.286627 -497.333288  38.260 -1759.035111 -1769.308061 -1779.976969 -1631.087281
100182  gdb_100183               CCC(C)(C=O)C(C)C       1.91311    1.319730    1.053570   2.3624   88.56 -0.2439 -0.0215  0.2225  1353.8859  0.225002 -389.512223 -389.500504 -389.499560 -389.548955  42.726 -2302.393272 -2317.258333 -2331.485217 -2136.075149
100183  gdb_100184               CCC(C)(C=O)C(C)O       2.05634    1.255610    1.177870   2.8824   81.61 -0.2520 -0.0363  0.2157  1274.5879  0.202451 -425.444882 -425.433891 -425.432946 -425.480476  40.677 -2123.802955 -2137.347110 -2150.387374 -1969.885665
100184  gdb_100185               CCC(O)(C=O)C(C)C       2.00182    1.347730    1.062470   2.7673   81.63 -0.2484 -0.0248  0.2236  1302.5809  0.201094 -425.444599 -425.433080 -425.432136 -425.480988  41.698 -2123.625370 -2136.838200 -2149.879092 -1970.206950
100185  gdb_100186               CCC(O)(C=O)C(C)O       2.04217    1.353160    1.084550   3.8018   74.48 -0.2500 -0.0258  0.2242  1249.4850  0.178036 -461.373464 -461.362479 -461.361535 -461.409138  39.977 -1942.654285 -1954.424471 -1966.279371 -1801.902134
100186  gdb_100187               CN(C)C(C)(CO)C=O       2.02828    1.415460    1.055070   3.1648   78.59 -0.2210 -0.0183  0.2027  1255.0196  0.190097 -441.465960 -441.454723 -441.453779 -441.501981  40.406 -1988.425419 -2000.926026 -2013.373922 -1841.153449
100187  gdb_100188               COC(C)(C=O)C(C)C       2.05135    1.361460    1.077570   2.5485   82.44 -0.2378 -0.0258  0.2120  1287.4202  0.200968 -425.429295 -425.417886 -425.416942 -425.465527  41.172 -2114.021973 -2127.303828 -2140.344720 -1960.505033
100188  gdb_100189               COC(C)(C=O)C(C)O       1.99850    1.438900    1.057090   2.6314   75.05 -0.2400 -0.0254  0.2146  1242.7606  0.177452 -461.359370 -461.348137 -461.347193 -461.395552  40.014 -1933.810173 -1945.424737 -1957.279637 -1793.376796
100189  gdb_100190               CC(CO)(C=O)C1CC1       2.15702    1.304080    1.066500   2.7128   78.32 -0.2412 -0.0178  0.2234  1249.5103  0.179506 -424.213996 -424.203552 -424.202608 -424.250215  37.646 -1979.262532 -1991.372829 -2003.227729 -1839.108397
100190  gdb_100191               CC(CO)(C=O)C1CN1       2.34351    1.263660    1.053780   1.6262   75.59 -0.2435 -0.0243  0.2192  1228.1458  0.168380 -440.254017 -440.243643 -440.242698 -440.290028  36.673 -1855.771899 -1867.036940 -1878.298217 -1721.864616
100191  gdb_100192               CC(CO)(C=O)C1CO1       2.10745    1.378350    1.066320   1.9310   71.17 -0.2464 -0.0236  0.2228  1199.5089  0.155826 -460.137369 -460.127239 -460.126295 -460.173025  35.808 -1794.845167 -1805.374768 -1816.043676 -1667.452683
100192  gdb_100193               CC(CO)(C=O)N1CC1       2.19442    1.387600    1.072740   3.6293   75.76 -0.2387 -0.0159  0.2228  1205.9842  0.167582 -440.248424 -440.238208 -440.237264 -440.283815  36.748 -1852.262241 -1863.626429 -1874.888333 -1717.965902
100193  gdb_100194               CCC(C)(C=O)C1CC1       2.33049    1.210780    1.021430   2.5424   85.87 -0.2412 -0.0173  0.2239  1323.6366  0.203360 -388.291921 -388.281450 -388.280505 -388.327414  38.758 -2164.494404 -2178.365491 -2191.405755 -2010.769759
100194  gdb_100195               CCC(C)(C=O)C1CO1       2.24856    1.265600    1.161550   3.4554   78.68 -0.2519 -0.0283  0.2236  1228.5051  0.179022 -424.213534 -424.203203 -424.202259 -424.249296  37.096 -1978.972623 -1991.153828 -2003.008728 -1838.531717
100195  gdb_100196               CCC(C)(C=O)N1CC1       2.28526    1.281610    1.168210   1.7287   83.03 -0.2172 -0.0286  0.1886  1238.5059  0.191069 -404.324774 -404.314382 -404.313437 -404.360393  38.015 -2036.505786 -2049.537265 -2061.984534 -1889.237581
100196  gdb_100197               CCC(O)(C=O)C1CC1       2.31819    1.282190    1.051130   2.7384   78.81 -0.2457 -0.0233  0.2225  1262.9163  0.179101 -424.223377 -424.212975 -424.212030 -424.258846  37.853 -1985.149194 -1997.285846 -2009.140118 -1844.524427
100197  gdb_100198               CCC(O)(C=O)C1CN1       2.33309    1.292680    1.062840   3.6033   74.95 -0.2480 -0.0319  0.2162  1232.8695  0.168076 -440.263139 -440.252912 -440.251968 -440.298508  36.781 -1861.496036 -1872.853321 -1884.115225 -1727.185892
100198  gdb_100199               CCC(O)(C=O)C1CO1       2.38995    1.296740    1.057040   3.8622   71.56 -0.2522 -0.0300  0.2222  1216.8573  0.155106 -460.141860 -460.131682 -460.130738 -460.177412  36.072 -1797.663310 -1808.162791 -1818.831699 -1670.205565
100199  gdb_100200               COC(C)(C=O)C1CC1       2.02045    1.408540    1.137110   1.7832   79.46 -0.2386 -0.0273  0.2112  1221.1300  0.179109 -424.211292 -424.201014 -424.200070 -424.246600  37.271 -1977.565748 -1989.780211 -2001.635111 -1836.839952
100200  gdb_100201               COC(C)(C=O)C1CN1       1.99606    1.453110    1.149490   2.4210   76.27 -0.2434 -0.0350  0.2083  1188.9918  0.168176 -440.252133 -440.242038 -440.241094 -440.287292  36.176 -1854.589672 -1866.029788 -1877.291692 -1720.147751
100201  gdb_100202               COC(C)(C=O)C1CO1       1.97851    1.463550    1.136510   1.7185   72.10 -0.2484 -0.0397  0.2087  1180.0861  0.154979 -460.130016 -460.119934 -460.118989 -460.165464  35.541 -1790.231094 -1800.790815 -1811.459096 -1662.708087
100202  gdb_100203               OCC(O)(C=O)C1CC1       2.69775    1.232990    1.042190   1.7054   71.84 -0.2458 -0.0382  0.2077  1209.8813  0.157493 -460.152078 -460.142699 -460.141755 -460.186290  34.962 -1804.075197 -1815.076058 -1825.744966 -1675.776590
100203  gdb_100204               OCC(O)(C=O)C1CN1       2.73555    1.239960    1.050330   0.9652   68.02 -0.2487 -0.0461  0.2025  1180.5480  0.146324 -476.191550 -476.182295 -476.181351 -476.225748  33.979 -1680.240061 -1690.429552 -1700.505464 -1558.310042
100204  gdb_100205               OCC(O)(C=O)C1CO1       2.76985    1.243090    1.047240   1.9654   64.67 -0.2522 -0.0445  0.2077  1165.1287  0.133443 -496.069790 -496.060633 -496.059689 -496.103965  33.240 -1616.105504 -1625.467938 -1634.950854 -1500.898617
100205  gdb_100206                CC(CN)(CC#N)C#N       2.63743    1.125710    0.966870   6.2536   76.13 -0.2644  0.0128  0.2772  1270.8868  0.146720 -398.153186 -398.143066 -398.142122 -398.188220  35.961 -1768.642902 -1778.290225 -1788.366137 -1647.389338
100206  gdb_100207                CC(CO)(CC#C)C#C       2.35003    1.195450    1.026440   1.4801   83.34 -0.2543  0.0405  0.2948  1259.5024  0.154462 -385.817977 -385.807199 -385.806254 -385.853317  39.457 -1867.775518 -1877.899749 -1888.568029 -1740.696788
100207  gdb_100208                CC(CO)(CC#C)C#N       2.65133    1.122160    0.965690   3.0265   77.31 -0.2765  0.0229  0.2994  1273.6285  0.144508 -401.927608 -401.917368 -401.916424 -401.962651  37.012 -1787.965786 -1797.538436 -1807.614348 -1667.078060
100208  gdb_100209                CC(CO)(CC#N)C#C       2.59386    1.129050    0.961530   2.9812   77.59 -0.2774  0.0224  0.2998  1269.4871  0.144650 -401.927942 -401.917786 -401.916842 -401.962886  36.865 -1788.175374 -1797.800735 -1807.876647 -1667.225525
100209  gdb_100210                CC(CO)(CC#N)C#N       2.64838    1.123360    0.966020   4.6021   72.48 -0.3019  0.0052  0.3071  1249.0332  0.134195 -418.032919 -418.023037 -418.022093 -418.067813  34.966 -1705.445215 -1714.353333 -1723.836249 -1590.841364
100210  gdb_100211                CCC(C)(CC#C)C#C       2.25917    1.187290    1.011000   0.1906   90.16 -0.2567  0.0381  0.2947  1311.4677  0.178106 -349.896881 -349.885994 -349.885049 -349.932340  40.595 -2053.621721 -2065.455286 -2077.309559 -1913.502727
100211  gdb_100212                CCC(C)(CC#C)C#N       2.60731    1.113370    0.959040   3.8784   84.58 -0.2733  0.0318  0.3051  1330.9763  0.167777 -366.004249 -365.993672 -365.992728 -366.039572  38.517 -1972.391936 -1983.530849 -1994.792753 -1838.564974
100212  gdb_100213                CCC(C)(CC#N)C#C       2.54747    1.119020    0.953780   4.0758   84.68 -0.2743  0.0274  0.3017  1328.7434  0.167787 -366.003991 -365.993447 -365.992503 -366.039280  38.492 -1972.230039 -1983.389659 -1994.651563 -1838.381742
100213  gdb_100214                CCC(C)(CC#N)C#N       2.60261    1.115360    0.959860   5.9096   79.56 -0.3262  0.0116  0.3379  1305.8528  0.157464 -382.110120 -382.099889 -382.098945 -382.145320  36.476 -1890.222770 -1900.689620 -1911.358529 -1762.695999
100214  gdb_100215                CCC(N)(CC#C)C#N       2.64145    1.136290    0.971510   4.3315   81.24 -0.2621  0.0240  0.2861  1298.7920  0.156717 -382.048084 -382.037636 -382.036692 -382.083245  38.077 -1851.294622 -1861.625303 -1872.294211 -1723.743378
100215  gdb_100216                CCC(N)(CC#N)C#C       2.58561    1.142250    0.963060   3.8118   81.31 -0.2565  0.0228  0.2794  1298.0518  0.157009 -382.050186 -382.039782 -382.038838 -382.085357  37.960 -1852.613646 -1862.971937 -1873.640845 -1725.068677
100216  gdb_100217                CCC(N)(CC#N)C#N       2.63445    1.138810    0.972750   5.6616   76.29 -0.2787  0.0040  0.2827  1273.9709  0.146335 -398.153631 -398.143527 -398.142583 -398.188656  36.102 -1768.922143 -1778.579507 -1788.655419 -1647.662931
100217  gdb_100218                CCC(O)(CC#C)C#C       2.35676    1.181200    0.949600   1.3573   83.48 -0.2579  0.0279  0.2858  1312.1816  0.154171 -385.822312 -385.811574 -385.810629 -385.857691  39.499 -1870.495770 -1880.645101 -1891.313381 -1743.441513
100218  gdb_100219                CCC(O)(CC#C)C#N       2.65440    1.163110    0.984080   3.3106   77.78 -0.2846  0.0161  0.3007  1269.9151  0.144163 -401.931563 -401.921353 -401.920409 -401.966567  37.069 -1790.447584 -1800.039059 -1810.114971 -1669.535385
100219  gdb_100220                CCC(O)(CC#N)C#C       2.62387    1.143790    0.962720   4.9030   77.78 -0.2774  0.0155  0.2928  1284.5065  0.143728 -401.926241 -401.915879 -401.914935 -401.961435  37.380 -1787.107981 -1796.604075 -1806.679987 -1666.315009
100220  gdb_100221                CCC(O)(CC#N)C#N       2.68779    1.145950    0.969610   6.0591   72.76 -0.3159 -0.0041  0.3118  1259.2575  0.133365 -418.033290 -418.023193 -418.022249 -418.068470  35.480 -1705.678021 -1714.451224 -1723.934140 -1591.253637
100221  gdb_100222                CNC(C)(CC#C)C#N       2.62306    1.147070    0.982520   4.2487   81.34 -0.2444  0.0275  0.2720  1289.6250  0.156364 -382.037729 -382.027277 -382.026333 -382.072892  37.932 -1844.796766 -1855.124937 -1865.793845 -1717.246777
100222  gdb_100223                CNC(C)(CC#N)C#C       2.57107    1.152320    0.977960   3.9979   81.38 -0.2404  0.0260  0.2664  1286.7262  0.156340 -382.038303 -382.027846 -382.026902 -382.073578  37.883 -1845.156957 -1855.481990 -1866.150898 -1717.677248
100223  gdb_100224                CNC(C)(CC#N)C#N       2.62464    1.149000    0.984390   6.0519   76.34 -0.2592  0.0095  0.2687  1264.0120  0.145939 -398.143411 -398.133260 -398.132316 -398.178557  35.955 -1762.509001 -1772.136872 -1782.212784 -1641.325718
100224  gdb_100225                COC(C)(CC#C)C#C       2.47131    1.195310    1.052750   1.0592   83.47 -0.2561  0.0314  0.2875  1246.7606  0.153885 -385.810867 -385.800178 -385.799233 -385.846195  39.062 -1863.313929 -1873.494008 -1884.162288 -1736.227669
100225  gdb_100226                COC(C)(CC#C)C#N       2.04889    1.273190    1.190470   3.2797   77.68 -0.2682  0.0167  0.2849  1203.6724  0.143361 -401.916042 -401.905586 -401.904642 -401.951446  37.147 -1780.708017 -1790.145125 -1800.221037 -1660.046822
100226  gdb_100227                COC(C)(CC#N)C#C       2.00617    1.288190    1.189050   4.7031   77.78 -0.2751  0.0185  0.2936  1200.1802  0.143501 -401.917904 -401.907493 -401.906549 -401.953340  37.006 -1781.876439 -1791.341785 -1801.417697 -1661.235324
100227  gdb_100228                COC(C)(CC#N)C#N       2.03860    1.285450    1.196600   5.9020   72.84 -0.2977  0.0001  0.2977  1177.4884  0.133091 -418.022034 -418.011933 -418.010989 -418.057303  35.094 -1698.614780 -1707.385473 -1716.868389 -1584.246244
100228  gdb_100229                NC(CO)(CC#C)C#N       2.64909    1.154370    0.983170   4.9523   74.00 -0.2722  0.0179  0.2901  1238.6882  0.133835 -417.970795 -417.960872 -417.959928 -418.005471  36.132 -1666.461846 -1675.344236 -1684.827152 -1551.721198
100229  gdb_100230                NC(CO)(CC#N)C#C       2.63677    1.154080    0.971330   3.4020   74.20 -0.2595  0.0207  0.2802  1238.6698  0.134037 -417.974691 -417.964768 -417.963824 -418.009403  36.198 -1668.906621 -1677.789011 -1687.271927 -1554.188563
100230  gdb_100231                NC(CO)(CC#N)C#N       2.70585    1.133150    0.966840   5.7901   69.23 -0.2768  0.0032  0.2801  1228.4598  0.123119 -434.073624 -434.063853 -434.062909 -434.108451  34.548 -1582.383798 -1590.472389 -1599.362309 -1474.115277
100231  gdb_100232                NCC(N)(CC#C)C#N       2.65693    1.137740    0.972600   3.8062   77.85 -0.2478  0.0212  0.2690  1269.5452  0.146261 -398.092835 -398.082601 -398.081657 -398.127753  37.396 -1730.772106 -1740.347893 -1750.423805 -1609.445751
100232  gdb_100233                NCC(N)(CC#N)C#N       2.69310    1.135480    0.967420   7.5258   72.86 -0.2683  0.0101  0.2785  1250.1823  0.135754 -414.194877 -414.184920 -414.183976 -414.229763  35.478 -1646.200208 -1655.060635 -1664.543551 -1531.231147
100233  gdb_100234                NCC(O)(CC#C)C#N       2.66512    1.163850    0.983960   3.0378   74.44 -0.2506  0.0131  0.2638  1242.3079  0.133624 -417.975563 -417.965531 -417.964587 -418.010401  36.456 -1669.453809 -1678.267800 -1687.750716 -1554.814817
100234  gdb_100235                NCC(O)(CC#N)C#N       2.70614    1.160690    0.974640   7.6276   69.32 -0.2889  0.0075  0.2964  1225.3124  0.123514 -434.080400 -434.070855 -434.069911 -434.115020  34.008 -1586.635799 -1594.866207 -1603.756127 -1478.237384
100235  gdb_100236                OCC(O)(CC#C)C#C       2.50350    1.228170    1.003780   2.0655   76.40 -0.2520  0.0210  0.2730  1218.3497  0.130808 -421.743531 -421.733023 -421.732079 -421.779140  37.989 -1684.726751 -1693.242675 -1702.725591 -1570.931758
100236  gdb_100237                OCC(O)(CC#C)C#N       2.72993    1.157360    0.975670   2.8326   70.41 -0.2734  0.0139  0.2873  1226.6033  0.121105 -437.851897 -437.842122 -437.841178 -437.886632  35.316 -1604.123220 -1612.209928 -1621.099848 -1496.157159
100237  gdb_100238                OCC(O)(CC#N)C#C       2.40988    1.222210    1.045240   3.9825   71.08 -0.2822  0.0110  0.2933  1186.7423  0.120302 -437.850419 -437.840166 -437.839222 -437.885698  36.205 -1603.195761 -1610.982520 -1619.872440 -1495.571065
100238  gdb_100239                OCC(O)(CC#N)C#N       2.72694    1.158560    0.975140   5.6806   65.67 -0.3112 -0.0027  0.3085  1203.0138  0.110756 -453.956917 -453.947497 -453.946553 -453.991479  33.296 -1521.420043 -1528.840337 -1537.137261 -1419.722797
100239  gdb_100240                CC(CO)(CC#C)C=O       2.84155    1.065710    0.946770   2.5520   77.35 -0.2553 -0.0374  0.2179  1300.0890  0.155428 -423.001140 -422.990883 -422.989938 -423.036174  37.381 -1846.036097 -1856.486632 -1867.154912 -1718.509325
100240  gdb_100241                CC(CO)(CC#N)C=O       2.84288    1.072610    0.951970   2.1175   72.36 -0.2712 -0.0517  0.2195  1269.5095  0.145093 -439.107907 -439.097997 -439.097053 -439.142827  35.341 -1764.429179 -1774.208279 -1784.284191 -1643.208245
100241  gdb_100242                CCC(C)(CC#C)C=O       2.66430    1.074730    0.941210   2.2755   84.49 -0.2448 -0.0237  0.2211  1357.6240  0.178032 -387.074087 -387.063194 -387.062249 -387.109979  39.459 -2028.144229 -2039.973401 -2051.827673 -1888.040922
100242  gdb_100243                CCC(C)(CC#N)C=O       2.60931    1.114120    0.965070   5.3196   79.19 -0.2644 -0.0395  0.2248  1313.7844  0.167746 -403.181519 -403.170937 -403.169992 -403.217578  37.349 -1946.954604 -1958.089751 -1969.351028 -1813.333465
100243  gdb_100244                CCC(O)(CC#C)C=O       2.06514    1.312030    1.006500   1.5747   77.74 -0.2463 -0.0304  0.2159  1268.7206  0.154593 -423.004739 -422.994242 -422.993297 -423.040424  37.914 -1848.294502 -1858.594434 -1869.262715 -1721.176238
100244  gdb_100245                CCC(O)(CC#N)C=O       2.06467    1.287980    0.998610   5.4884   72.55 -0.2701 -0.0432  0.2269  1258.0662  0.143744 -439.107709 -439.097301 -439.096356 -439.143625  36.359 -1764.304932 -1773.771533 -1783.846817 -1643.708997
100245  gdb_100246                CNC(C)(CC#N)C=O       2.56430    1.150120    0.980330   5.3185   76.24 -0.2489 -0.0390  0.2099  1276.3738  0.156216 -419.217698 -419.207174 -419.206230 -419.253850  36.831 -1821.053081 -1831.335443 -1842.004351 -1693.867674
100246  gdb_100247                COC(C)(CC#C)C=O       2.00437    1.295080    1.092940   1.7479   77.44 -0.2425 -0.0336  0.2089  1243.4597  0.153617 -422.988667 -422.977868 -422.976924 -423.024921  38.058 -1838.209177 -1848.319602 -1858.988510 -1711.447966
100247  gdb_100248                COC(C)(CC#N)C=O       2.00989    1.303120    1.098830   4.1582   72.53 -0.2589 -0.0492  0.2097  1215.4177  0.143381 -439.096201 -439.085763 -439.084819 -439.132302  35.981 -1757.083558 -1766.531334 -1776.607246 -1636.603713
100248  gdb_100249                OCC(O)(CC#C)C=O       2.93134    1.098820    0.960380   1.4454   70.31 -0.2498 -0.0426  0.2072  1250.4050  0.132266 -458.928277 -458.918505 -458.917561 -458.962969  35.617 -1663.980676 -1672.957819 -1682.440735 -1549.354234
100249  gdb_100250                OCC(O)(CC#N)C=O       2.93613    1.105870    0.964890   3.4304   65.45 -0.2669 -0.0572  0.2097  1220.4609  0.121903 -475.034915 -475.025492 -475.024548 -475.069460  33.588 -1582.292809 -1590.599773 -1599.489693 -1473.951498
100250  gdb_100251                 CC#CC(C)(CO)CO       2.27433    0.963130    0.870950   2.3747   83.61 -0.2450  0.0452  0.2902  1496.2149  0.179344 -424.199553 -424.188069 -424.187125 -424.237746  40.161 -1970.199420 -1981.657107 -1993.512007 -1831.283988
100251  gdb_100252                 CC#CC(CO)(CO)O       2.28663    0.985390    0.859550   1.8161   76.54 -0.2418  0.0327  0.2745  1460.1291  0.155783 -460.125716 -460.114685 -460.113741 -460.162935  38.782 -1787.532805 -1797.497020 -1808.165928 -1661.121117
100252  gdb_100253                 CCC(C)(CC)C#CC       2.10251    0.954440    0.847450   0.2113   98.03 -0.2395  0.0652  0.3047  1618.3980  0.225411 -352.348497 -352.336297 -352.335353 -352.386977  43.390 -2336.329586 -2350.893443 -2365.120327 -2171.364373
100253  gdb_100254                 CCC(C)(CO)C#CC       2.17231    0.964070    0.852550   1.4461   90.81 -0.2422  0.0568  0.2990  1556.1005  0.201921 -388.272545 -388.260494 -388.259550 -388.311064  42.147 -2152.335790 -2165.215412 -2178.256304 -2000.509987
100254  gdb_100255                 CCC(C)(OC)C#CC       2.17921    0.996820    0.877260   0.9320   91.22 -0.2398  0.0528  0.2925  1542.7074  0.201135 -388.262509 -388.250499 -388.249555 -388.300809  41.894 -2146.038109 -2158.943459 -2171.984352 -1994.074882
100255  gdb_100256                 CCC(CC)(C#CC)O       2.04669    1.018430    0.807630   1.8080   91.18 -0.2472  0.0444  0.2916  1595.0124  0.201707 -388.277977 -388.266005 -388.265061 -388.315928  42.257 -2155.744419 -2168.673614 -2181.714506 -2003.562191
100256  gdb_100257                 CCC(O)(CO)C#CC       2.09793    1.015920    0.808280   2.8444   83.70 -0.2464  0.0334  0.2798  1540.3805  0.178566 -424.203776 -424.192117 -424.191173 -424.242636  40.643 -1972.849390 -1984.197263 -1996.052163 -1834.352507
100257  gdb_100258                 COC(C)(CO)C#CC       2.36947    0.971260    0.875760   2.6611   84.02 -0.2460  0.0359  0.2819  1488.5009  0.178255 -424.191518 -424.179938 -424.178994 -424.229623  40.161 -1965.157385 -1976.554831 -1988.409731 -1826.186732
100258  gdb_100259               CC(=O)C(C)(CO)CO       1.84297    1.403660    1.188790   2.7707   73.92 -0.2392 -0.0078  0.2314  1208.3786  0.178255 -461.371631 -461.360306 -461.359362 -461.408262  40.222 -1941.504061 -1953.060894 -1964.915794 -1801.352436
100259  gdb_100260               CC(=O)C(CO)(CO)O       2.05171    1.467570    1.094100   0.7443   67.57 -0.2443 -0.0290  0.2153  1174.5085  0.156473 -497.309685 -497.299520 -497.298576 -497.344693  37.314 -1766.299156 -1776.806166 -1787.475074 -1638.244021
100260  gdb_100261       CC(C[NH3+])(CO)C([O-])=O       2.18569    1.422900    1.077090   6.2429   70.82 -0.2554  0.0173  0.2727  1189.1622  0.170961 -477.459333 -477.449726 -477.448782 -477.493363  36.174 -1847.933684 -1859.679397 -1870.941301 -1712.527282
100261  gdb_100262               CC(CO)(CO)C(=O)N       2.05105    1.397410    1.131750   2.2486   70.64 -0.2406  0.0261  0.2666  1181.7157  0.169745 -477.451439 -477.441122 -477.440178 -477.486527  38.351 -1842.980128 -1854.280310 -1865.542214 -1708.237630
100262  gdb_100263               CCC(C)(CC)C(=O)C       1.90617    1.253520    1.141390   2.4642   88.37 -0.2355 -0.0080  0.2275  1340.7909  0.225393 -389.524178 -389.512513 -389.511569 -389.560911  42.712 -2309.895142 -2324.794088 -2339.020972 -2143.577647
100263  gdb_100264               CCC(C)(CC)C(=O)N       1.90860    1.287290    1.154670   3.2460   84.71 -0.2384  0.0343  0.2727  1302.2141  0.214754 -405.596656 -405.584971 -405.584027 -405.634002  42.539 -2206.771568 -2220.768784 -2234.402672 -2047.216110
100264  gdb_100265       CCC(C)(C[NH3+])C([O-])=O       2.10664    1.387980    1.052510   5.9613   77.95 -0.2436  0.0318  0.2754  1260.1295  0.193646 -441.528125 -441.517844 -441.516900 -441.562882  38.536 -2027.434516 -2040.535021 -2052.982917 -1879.369375
100265  gdb_100266               CCC(C)(CO)C(C)=O       1.93364    1.279750    1.162310   1.3527   81.33 -0.2379 -0.0097  0.2281  1278.4494  0.201912 -425.448944 -425.437389 -425.436444 -425.485949  41.468 -2126.351897 -2139.542136 -2152.582401 -1973.320022
100266  gdb_100267               CCC(C)(CO)C(N)=O       1.93770    1.320430    1.171200   2.0417   77.72 -0.2406  0.0342  0.2748  1240.4449  0.191305 -441.521817 -441.510251 -441.509307 -441.558843  41.322 -2023.476189 -2035.770345 -2048.218241 -1876.834866
100267  gdb_100268       CCC(C)([NH2+]C)C([O-])=O       1.85257    1.436460    1.128750   4.7401   77.95 -0.2455  0.0208  0.2663  1250.8674  0.192799 -441.520429 -441.509870 -441.508926 -441.555646  38.833 -2022.605207 -2035.531264 -2047.979160 -1874.828720
100268  gdb_100269               CCC(C)(OC)C(C)=O       1.84958    1.382660    1.220220   2.5949   81.70 -0.2390 -0.0105  0.2285  1254.5252  0.201017 -425.445893 -425.434344 -425.433400 -425.482701  41.306 -2124.437367 -2137.631371 -2150.672263 -1971.281873
100269  gdb_100270               CCC(C)(OC)C(N)=O       1.90637    1.389900    1.237860   3.1846   78.14 -0.2386  0.0382  0.2768  1219.0937  0.191109 -441.521764 -441.510475 -441.509531 -441.558180  40.712 -2023.442931 -2035.910907 -2048.358803 -1876.418827
100270  gdb_100271       CCC([NH3+])(CC)C([O-])=O       1.92407    1.396640    1.168940   4.8054   77.52 -0.2467  0.0232  0.2698  1240.6206  0.192821 -441.532360 -441.521706 -441.520762 -441.567862  39.154 -2030.092016 -2042.958461 -2055.406357 -1882.494370
100271  gdb_100272       CCC(N)(C[NH3+])C([O-])=O       2.14903    1.421870    1.059230   5.5473   74.73 -0.2464  0.0258  0.2722  1229.5616  0.182653 -457.576037 -457.565934 -457.564990 -457.611225  37.754 -1908.895556 -1921.218577 -1933.073477 -1767.478245
100272  gdb_100273       CCC([NH3+])(CO)C([O-])=O       1.96873    1.429490    1.181470   3.8225   70.27 -0.2535  0.0140  0.2675  1180.5661  0.170122 -477.459755 -477.449626 -477.448682 -477.494827  37.200 -1848.198493 -1859.616646 -1870.878550 -1713.445955
100273  gdb_100274               CCC(CC)(C(=O)C)O       1.83446    1.334000    1.119250   2.1935   81.67 -0.2318 -0.0132  0.2186  1309.5689  0.201274 -425.456666 -425.445095 -425.444151 -425.493332  41.767 -2131.197522 -2144.377721 -2157.418613 -1977.952921
100274  gdb_100275               CCC(CC)(C(=O)N)O       1.88369    1.353830    1.129620   2.6352   78.09 -0.2324  0.0333  0.2657  1271.4228  0.191852 -441.532542 -441.521509 -441.520565 -441.568266  40.732 -2030.206223 -2042.834842 -2055.282738 -1882.747883
100275  gdb_100276       CCC(O)(C[NH3+])C([O-])=O       2.15820    1.445380    1.065740   4.8072   71.13 -0.2439  0.0171  0.2610  1207.9879  0.169936 -477.458766 -477.448756 -477.447812 -477.493640  37.159 -1847.577886 -1859.070714 -1870.332618 -1712.701102
100276  gdb_100277               CCC(O)(CO)C(C)=O       1.83596    1.377360    1.137860   2.6764   74.74 -0.2393 -0.0131  0.2262  1247.0845  0.178325 -461.382959 -461.371831 -461.370887 -461.419181  40.013 -1948.612483 -1960.292935 -1972.147835 -1808.204207
100277  gdb_100278               CCC(O)(CO)C(N)=O       1.86819    1.399840    1.154420   3.0641   71.06 -0.2385  0.0336  0.2721  1209.3378  0.168537 -477.459183 -477.448407 -477.447463 -477.494898  39.303 -1847.839557 -1858.851713 -1870.113617 -1713.490508
100278  gdb_100279       C[NH2+]C(C)(CO)C([O-])=O       1.92875    1.521980    1.061950   4.7676   70.96 -0.2469  0.0076  0.2545  1209.1714  0.170175 -477.449496 -477.439643 -477.438699 -477.483930  36.534 -1841.760878 -1853.352224 -1864.614128 -1706.607989
100279  gdb_100280       COC(C)(C[NH3+])C([O-])=O       1.79682    1.583230    1.295830   4.9730   71.31 -0.2407  0.0194  0.2601  1140.8602  0.169354 -477.448946 -477.438773 -477.437829 -477.484030  36.963 -1841.415748 -1852.806291 -1864.068195 -1706.670740
100280  gdb_100281               COC(C)(CO)C(C)=O       2.08708    1.327260    1.185160   2.7371   74.35 -0.2418 -0.0272  0.2146  1208.5742  0.177928 -461.367343 -461.356161 -461.355217 -461.403503  39.786 -1938.813302 -1950.459869 -1962.314769 -1798.366120
100281  gdb_100282               COC(C)(CO)C(N)=O       2.08534    1.401890    1.166230   3.9711   70.85 -0.2425  0.0214  0.2639  1174.0277  0.167970 -477.442661 -477.431830 -477.430886 -477.478138  39.262 -1837.471854 -1848.449496 -1859.711400 -1702.973457
100282  gdb_100283             C(C(CO)(C(=O)N)O)O       2.19902    1.496900    1.082420   2.1952   64.16 -0.2478  0.0124  0.2602  1138.2696  0.147361 -513.388471 -513.379099 -513.378155 -513.422329  35.546 -1667.133908 -1677.249353 -1687.325265 -1544.734513
100283  gdb_100284       [NH3+]C(CO)(CO)C([O-])=O       1.97582    1.451490    1.185040   2.7057   63.14 -0.2557  0.0061  0.2618  1131.0643  0.146473 -513.381729 -513.371733 -513.370789 -513.417430  35.876 -1662.903243 -1672.627122 -1682.703034 -1541.660346
100284  gdb_100285       NC(C[NH3+])(CO)C([O-])=O       2.21866    1.458520    1.089690   5.0483   67.52 -0.2414  0.0128  0.2542  1157.2067  0.160610 -493.507330 -493.498002 -493.497058 -493.541019  35.329 -1729.448062 -1740.479670 -1751.148578 -1600.205053
100285  gdb_100286       [NH3+]CC(O)(CO)C([O-])=O       2.25209    1.490980    1.095520   5.0572   64.01 -0.2506  0.0093  0.2598  1133.5425  0.147913 -513.391151 -513.382107 -513.381162 -513.424664  34.212 -1668.815632 -1679.136900 -1689.212185 -1546.199746
100286  gdb_100287                CC(C)C(C)(CO)CO       1.79285    1.306630    1.117320   2.1387   84.29 -0.2619  0.0601  0.3221  1320.5479  0.226570 -426.619158 -426.607699 -426.606755 -426.654708  43.322 -2232.820094 -2247.847680 -2262.074564 -2065.504232
100287  gdb_100288                CC(C)C(CO)(CO)O       1.79146    1.402660    1.090640   1.0801   76.91 -0.2551  0.0473  0.3024  1276.6335  0.202989 -462.555552 -462.544267 -462.543323 -462.591942  41.759 -2056.573524 -2069.932563 -2082.973455 -1902.899707
100288  gdb_100289                CC(O)C(C)(CO)CO       1.90019    1.320530    1.132580   3.4915   77.14 -0.2465  0.0512  0.2978  1260.7855  0.202957 -462.552837 -462.541605 -462.540661 -462.588381  41.951 -2054.869837 -2068.262134 -2081.303026 -1900.665148
100289  gdb_100290                CC(O)C(O)(CO)CO       1.84972    1.397110    1.109520   1.1897   69.93 -0.2481  0.0486  0.2968  1227.9873  0.179691 -498.486795 -498.475926 -498.474982 -498.522195  40.463 -1877.094655 -1888.937004 -1900.791904 -1735.914542
100290  gdb_100291                CCC(C)(CC)C(C)C       1.54979    1.353290    1.041490   0.0394   98.44 -0.2879  0.0774  0.3653  1469.5587  0.272793 -354.771137 -354.758887 -354.757943 -354.807980  46.306 -2600.854750 -2618.941442 -2635.540310 -2408.120381
100291  gdb_100292                CCC(C)(CC)C(C)O       1.58530    1.394490    1.072620   1.3529   91.70 -0.2611  0.0698  0.3309  1404.5153  0.249325 -390.701251 -390.689284 -390.688340 -390.737479  45.068 -2420.667423 -2437.153967 -2452.566843 -2240.662074
100292  gdb_100293                CCC(C)(CO)C(C)C       1.82227    1.322370    1.014310   1.2593   91.51 -0.2639  0.0691  0.3331  1406.5651  0.249605 -390.695981 -390.684068 -390.683124 -390.732279  44.881 -2417.360451 -2433.880880 -2449.293756 -2237.399027
100293  gdb_100294                CCC(C)(CO)C(C)O       1.60840    1.413510    1.078200   1.9993   84.33 -0.2502  0.0655  0.3157  1347.8187  0.225949 -426.625422 -426.613686 -426.612742 -426.661491  43.777 -2236.750810 -2251.604576 -2265.831460 -2069.760625
100294  gdb_100295                CCC(C)(OC)C(C)C       1.78556    1.390620    1.064090   1.0069   91.76 -0.2449  0.0745  0.3195  1380.8121  0.248500 -390.695049 -390.682997 -390.682053 -390.731635  44.863 -2416.775612 -2433.208818 -2448.621694 -2236.994911
100295  gdb_100296                CCC(C)(OC)C(C)O       1.82098    1.393900    1.085090   2.1895   84.65 -0.2502  0.0715  0.3217  1328.4894  0.225530 -426.626254 -426.614598 -426.613653 -426.662622  43.185 -2237.272898 -2252.176864 -2266.403121 -2070.470338
100296  gdb_100297                CCC(CC)(C(C)C)O       1.60462    1.379260    1.055680   1.3177   91.56 -0.2562  0.0660  0.3222  1417.3369  0.248975 -390.705601 -390.693545 -390.692601 -390.742082  45.273 -2423.397087 -2439.827783 -2455.240659 -2243.550498
100297  gdb_100298                CCC(O)(CC)C(C)O       1.62634    1.415930    1.079430   2.0133   84.85 -0.2588  0.0624  0.3212  1359.8305  0.225328 -426.633782 -426.621891 -426.620947 -426.670293  44.112 -2241.996786 -2256.753287 -2270.980171 -2075.283960
100298  gdb_100299                CCC(O)(CO)C(C)C       1.88106    1.346990    1.031760   0.3611   84.55 -0.2595  0.0678  0.3272  1354.7226  0.225858 -426.628543 -426.616763 -426.615819 -426.664999  43.762 -2238.709266 -2253.535421 -2267.762305 -2071.961927
100299  gdb_100300                CCC(O)(CO)C(C)O       1.66361    1.434260    1.092780   1.9924   77.76 -0.2540  0.0630  0.3170  1301.2891  0.202257 -462.560149 -462.548610 -462.547666 -462.596425  42.486 -2059.458183 -2072.657834 -2085.698726 -1905.712830
100300  gdb_100301                COC(C)(CO)C(C)C       1.83045    1.404370    1.085540   1.9661   84.59 -0.2474  0.0716  0.3189  1322.6496  0.225815 -426.620670 -426.609132 -426.608188 -426.656761  42.996 -2233.768888 -2248.746900 -2262.973784 -2066.792508
100301  gdb_100302                COC(C)(CO)C(C)O       1.98622    1.338930    1.081220   2.2585   77.12 -0.2498  0.0652  0.3150  1275.9372  0.202021 -462.546653 -462.535248 -462.534303 -462.582362  42.062 -2050.989321 -2064.273059 -2077.313324 -1896.888171
100302  gdb_100303                CC(CO)(CO)C1CC1       2.30033    1.186690    1.047420   2.3053   81.02 -0.2483  0.0604  0.3086  1303.3692  0.204690 -425.402455 -425.392123 -425.391179 -425.437326  39.273 -2097.179631 -2111.137314 -2124.178206 -1942.808652
100303  gdb_100304                CC(CO)(CO)C1CN1       2.32559    1.187320    1.039730   0.9031   77.15 -0.2435  0.0498  0.2933  1280.8758  0.193542 -441.442535 -441.432348 -441.431403 -441.477414  38.296 -1973.726021 -1986.885512 -1999.332780 -1825.737435
100304  gdb_100305                CC(CO)(CO)C1CO1       2.34152    1.194270    1.055530   2.2597   73.62 -0.2568  0.0468  0.3036  1256.6274  0.180781 -461.326369 -461.316267 -461.315323 -461.361192  37.517 -1913.101749 -1925.426025 -1937.280925 -1771.815587
100305  gdb_100306                CC(CO)(CO)N1CC1       1.97383    1.510740    1.081520   1.6500   77.47 -0.2360  0.0726  0.3085  1217.6092  0.192063 -441.436778 -441.426226 -441.425282 -441.472708  38.963 -1970.113451 -1983.043902 -1995.491798 -1822.784378
100306  gdb_100307                CCC(C)(CC)C1CC1       2.00659    1.236030    0.997780   0.0975   95.23 -0.2681  0.0785  0.3466  1422.5080  0.250757 -353.552057 -353.540928 -353.539984 -353.587997  42.473 -2463.722698 -2480.735722 -2496.148598 -2283.792650
100307  gdb_100308                CCC(C)(CC)C1CO1       1.85146    1.327810    1.147500   1.5997   88.03 -0.2611  0.0783  0.3394  1316.1143  0.226889 -389.477368 -389.466533 -389.465589 -389.512669  40.714 -2280.521446 -2295.941224 -2310.168108 -2113.305357
100308  gdb_100309                CCC(C)(CO)C1CC1       2.02209    1.265820    1.009920   1.4227   88.05 -0.2544  0.0723  0.3267  1366.3554  0.227465 -389.476903 -389.466057 -389.465113 -389.512492  41.125 -2280.229654 -2295.642530 -2309.869414 -2113.194288
100309  gdb_100310                CCC(C)(CO)C1CO1       2.21594    1.291360    1.113220   2.8310   80.91 -0.2546  0.0752  0.3298  1262.5661  0.204119 -425.405631 -425.395312 -425.394368 -425.440712  38.718 -2099.172600 -2113.138440 -2126.179332 -1944.933398
100310  gdb_100311                CCC(C)(CO)N1CC1       1.94010    1.483950    1.064210   1.3552   84.75 -0.2289  0.0796  0.3085  1278.2629  0.215526 -405.512713 -405.502061 -405.501117 -405.547921  40.236 -2154.096580 -2168.742013 -2182.375901 -1993.199507
100311  gdb_100312                CCC(C)(OC)C1CC1       2.20103    1.268910    1.037880   1.0928   88.55 -0.2427  0.0822  0.3250  1344.7075  0.226676 -389.471946 -389.461025 -389.460080 -389.507610  40.951 -2277.119092 -2292.484905 -2306.711161 -2110.130789
100312  gdb_100313                CCC(C)(OC)C1CN1       1.85884    1.440040    1.218070   2.5993   84.80 -0.2346  0.0744  0.3089  1250.6680  0.215564 -405.517437 -405.506643 -405.505699 -405.552914  39.944 -2157.060932 -2171.617259 -2185.251147 -1996.332660
100313  gdb_100314                CCC(C)(OC)C1CO1       2.28927    1.281040    1.139800   1.0548   81.33 -0.2387  0.0810  0.3196  1256.9967  0.202716 -425.396287 -425.385621 -425.384677 -425.431391  39.338 -2093.309156 -2107.057250 -2120.098142 -1939.084386
100314  gdb_100315                CCC(CC)(C1CC1)O       1.92568    1.389360    0.992310   1.4109   88.47 -0.2611  0.0631  0.3242  1366.5516  0.226887 -389.486387 -389.475448 -389.474504 -389.521919  41.406 -2286.180949 -2301.535467 -2315.762351 -2119.109816
100315  gdb_100316                CCC(O)(CC)C1CO1       1.87693    1.437700    1.004920   2.8973   81.45 -0.2523  0.0574  0.3096  1321.4611  0.202853 -425.407548 -425.396812 -425.395868 -425.443071  39.669 -2100.375534 -2114.079704 -2127.120596 -1946.413691
100316  gdb_100317                CCC(O)(CO)C1CC1       1.89113    1.538400    1.046190   1.8799   80.92 -0.2580  0.0684  0.3264  1267.2749  0.204365 -425.413734 -425.403458 -425.402514 -425.448512  39.252 -2104.257305 -2118.250128 -2131.291020 -1949.827968
100317  gdb_100318                CCC(O)(CO)C1CN1       2.03945    1.356200    1.033490   2.5222   77.61 -0.2357  0.0553  0.2910  1276.8930  0.193193 -441.453574 -441.443286 -441.442342 -441.488589  38.513 -1980.653092 -1993.749205 -2006.197101 -1832.749849
100318  gdb_100319                CCC(O)(CO)C1CO1       2.30967    1.292590    1.107140   2.9245   74.03 -0.2573  0.0548  0.3120  1224.9232  0.180164 -461.332841 -461.322641 -461.321697 -461.368049  37.722 -1917.162987 -1929.425768 -1941.280668 -1776.118416
100319  gdb_100320                COC(C)(CO)C1CC1       1.91307    1.407540    1.107750   2.4545   81.39 -0.2515  0.0827  0.3343  1267.3771  0.203824 -425.397467 -425.387020 -425.386076 -425.432610  39.205 -2094.049616 -2107.935135 -2120.976027 -1939.849320
100320  gdb_100321                COC(C)(CO)C1CN1       2.14660    1.334140    1.113390   1.3086   77.50 -0.2416  0.0632  0.3047  1235.6688  0.192663 -441.437630 -441.427330 -441.426386 -441.472660  38.277 -1970.648089 -1983.736672 -1996.184568 -1822.754258
100321  gdb_100322                COC(C)(CO)C1CO1       1.83463    1.615730    1.082800   1.6569   74.46 -0.2497  0.0667  0.3165  1212.6785  0.178701 -461.314966 -461.304227 -461.303283 -461.350882  38.214 -1905.946263 -1917.870817 -1929.725717 -1765.345969
100322  gdb_100323                C1CC1C(CO)(CO)O       2.07858    1.332170    1.034420   1.3322   74.00 -0.2439  0.0542  0.2980  1257.0249  0.180968 -461.336940 -461.326823 -461.325879 -461.371806  38.085 -1919.735146 -1932.050010 -1943.904910 -1778.475968
100323  gdb_100324                OCC(O)(CO)C1CN1       2.11683    1.362360    1.058750   3.0060   70.73 -0.2331  0.0574  0.2904  1217.0392  0.169611 -477.376939 -477.366801 -477.365857 -477.411763  37.296 -1796.230707 -1807.643213 -1818.905118 -1661.322547
100324  gdb_100325                OCC(O)(CO)C1CO1       2.36450    1.308430    1.101440   0.7100   66.68 -0.2505  0.0516  0.3021  1172.8638  0.157624 -497.259788 -497.250205 -497.249261 -497.294404  35.684 -1734.988339 -1745.860560 -1756.529468 -1606.687221
100325  gdb_100326                 CC(CC#C)(CO)CO       2.55742    1.083870    0.937380   1.9887   79.57 -0.2586  0.0387  0.2973  1336.9296  0.179195 -424.185532 -424.174648 -424.173704 -424.221255  40.111 -1961.401116 -1973.235308 -1985.090209 -1820.935737
100326  gdb_100327                 CC(CC#N)(CO)CO       2.59682    1.094700    0.947850   2.8096   74.85 -0.2719  0.0333  0.3052  1300.8245  0.169199 -440.295213 -440.284803 -440.283859 -440.330511  37.848 -1881.622760 -1892.865211 -1904.127115 -1747.268063
100327  gdb_100328                 CCC(C)(CC#C)OC       2.14123    1.166650    0.996140   1.5503   87.53 -0.2490  0.0551  0.3041  1373.0297  0.201263 -388.254445 -388.243035 -388.242090 -388.290775  41.718 -2140.977877 -2154.259732 -2167.299997 -1987.778457
100328  gdb_100329                 CCC(C)(CC#N)OC       2.13813    1.179750    1.007370   4.6738   82.41 -0.2644  0.0366  0.3010  1339.3825  0.191108 -404.364185 -404.353153 -404.352209 -404.400349  39.576 -2061.236543 -2073.866417 -2086.314313 -1914.310331
100329  gdb_100330                 CCC(C)(CC)CC#C       2.34138    1.090600    0.920060   0.6338   94.12 -0.2581  0.0525  0.3106  1445.2653  0.225714 -352.336462 -352.325009 -352.324065 -352.372545  43.041 -2328.777515 -2343.810121 -2358.037005 -2162.308163
100330  gdb_100331                 CCC(C)(CC)CC#N       2.34063    1.098650    0.924730   4.0113   88.90 -0.3089  0.0338  0.3427  1414.9504  0.215568 -368.445858 -368.434787 -368.433842 -368.481741  40.896 -2248.820319 -2263.203452 -2276.836713 -2088.602838
100331  gdb_100332                 CCC(C)(CO)CC#C       2.38054    1.107080    0.932270   1.6543   87.00 -0.2585  0.0510  0.3095  1382.6015  0.202057 -388.259697 -388.248340 -388.247396 -388.296019  41.865 -2144.273554 -2157.588668 -2170.629560 -1991.069114
100332  gdb_100333                 CCC(C)(CO)CC#N       2.38278    1.114780    0.936890   4.8312   81.91 -0.2816  0.0327  0.3143  1352.5323  0.191839 -404.368882 -404.357899 -404.356955 -404.405018  39.737 -2064.183953 -2076.844574 -2089.292471 -1917.240170
100333  gdb_100334                 CCC(CC)(CC#C)O       2.39757    1.107380    0.931130   1.4825   87.21 -0.2547  0.0460  0.3008  1400.1166  0.201574 -388.266112 -388.254759 -388.253814 -388.302338  42.079 -2148.299024 -2161.616648 -2174.656912 -1995.034344
100334  gdb_100335                 CCC(CC)(CC#N)O       1.88932    1.263990    0.910800   4.8274   82.61 -0.2814  0.0296  0.3111  1394.1363  0.191445 -404.374547 -404.363491 -404.362547 -404.411017  39.974 -2067.738791 -2080.353605 -2092.801501 -1921.004597
100335  gdb_100336                 CCC(O)(CO)CC#C       2.43340    1.125580    0.937030   2.3924   79.70 -0.2546  0.0454  0.3001  1339.7450  0.178888 -424.190347 -424.179547 -424.178603 -424.225887  40.210 -1964.422572 -1976.309475 -1988.164375 -1823.842358
100336  gdb_100337                 CCC(O)(CO)CC#N       2.51737    1.121020    0.952840   3.8912   75.30 -0.2828  0.0321  0.3149  1314.5933  0.167926 -440.298912 -440.288076 -440.287132 -440.334881  38.739 -1883.943915 -1894.919048 -1906.180952 -1750.010277
100337  gdb_100338                 COC(C)(CO)CC#C       2.63825    1.129870    0.979060   1.7615   80.01 -0.2535  0.0446  0.2980  1302.4988  0.178492 -424.179552 -424.168728 -424.167784 -424.214934  39.867 -1957.648612 -1969.520455 -1981.375355 -1816.969252
100338  gdb_100339                 COC(C)(CO)CC#N       2.12994    1.217410    1.044010   3.9528   75.19 -0.2685  0.0333  0.3019  1268.3649  0.168199 -440.289676 -440.279199 -440.278254 -440.325057  37.788 -1878.148242 -1889.348650 -1900.609927 -1743.845628
100339  gdb_100340               C(C#N)C(CO)(CO)N       2.62238    1.097260    0.946190   6.8398   71.58 -0.2499  0.0309  0.2808  1285.3439  0.158090 -456.338439 -456.328066 -456.327122 -456.373893  37.559 -1760.143292 -1770.519781 -1781.188689 -1632.263861
100340  gdb_100341                 C#CCC(CO)(CO)O       2.64682    1.124270    0.961400   1.0343   72.78 -0.2483  0.0422  0.2905  1275.5462  0.155834 -460.115885 -460.105446 -460.104502 -460.151232  38.600 -1781.363764 -1791.699465 -1802.368373 -1653.777379
100341  gdb_100342               C(C#N)C(CO)(CO)O       2.53217    1.155320    0.966760   5.6343   68.08 -0.2742  0.0361  0.3103  1249.5449  0.144838 -476.223466 -476.212986 -476.212042 -476.259086  37.147 -1700.267638 -1709.688431 -1719.764343 -1579.229937
100342  gdb_100343                 CC(CC=O)(CO)CO       2.50542    1.147960    0.971850   1.9340   74.90 -0.2537 -0.0450  0.2087  1290.9562  0.179786 -461.364590 -461.353982 -461.353037 -461.399948  38.550 -1937.085770 -1949.092527 -1960.946800 -1796.135326
100343  gdb_100344                 CC(CO)(CO)NC=O       2.48587    1.165890    1.016420   2.9993   71.51 -0.2563  0.0165  0.2728  1253.2614  0.169297 -477.437433 -477.427014 -477.426070 -477.472676  37.888 -1834.191237 -1845.427413 -1856.689317 -1699.546003
100344  gdb_100345                 CC(CO)(CO)OC=N       2.46940    1.108200    0.948460   2.2625   73.82 -0.2530  0.0240  0.2770  1320.8808  0.168033 -477.406306 -477.395585 -477.394641 -477.442103  38.370 -1814.658764 -1825.705433 -1836.967337 -1680.361170
100345  gdb_100346                 CC(CO)(CO)OC=O       2.40678    1.109340    0.958830   4.8739   68.84 -0.2659  0.0156  0.2816  1297.6733  0.155099 -497.307043 -497.296167 -497.295223 -497.343460  37.805 -1764.641277 -1774.702129 -1785.371037 -1637.470303
100346  gdb_100347                 CCC(C)(CC)CC=O       2.32279    1.076100    0.907830   2.6457   88.96 -0.2464 -0.0231  0.2234  1448.5990  0.225728 -389.511729 -389.500291 -389.499346 -389.548441  41.809 -2302.083282 -2317.124673 -2331.350930 -2135.752609
100347  gdb_100348                 CCC(C)(CC)NC=O       2.27595    1.163020    0.987860   3.6032   85.84 -0.2451  0.0317  0.2768  1368.9712  0.215490 -405.589329 -405.578204 -405.577259 -405.625039  41.096 -2202.173810 -2216.522430 -2230.155691 -2041.591746
100348  gdb_100349                 CCC(C)(CC)OC=O       1.69795    1.291170    0.996220   4.2025   82.79 -0.2667  0.0114  0.2780  1386.1806  0.202233 -425.464061 -425.452881 -425.451936 -425.500362  40.266 -2135.837951 -2149.263506 -2162.303770 -1982.364309
100349  gdb_100350                 CCC(C)(CC=O)OC       2.14573    1.084380    0.931350   3.4243   82.53 -0.2386 -0.0148  0.2238  1422.0341  0.201237 -425.433123 -425.421699 -425.420755 -425.470087  40.541 -2116.424077 -2129.696520 -2142.737412 -1963.366474
100350  gdb_100351                 CCC(C)(CO)CC=O       2.49117    1.124760    0.959820   3.0521   82.07 -0.2529 -0.0426  0.2103  1356.6101  0.203355 -425.439777 -425.429050 -425.428106 -425.475104  39.703 -2120.599522 -2134.309339 -2147.350231 -1966.514687
100351  gdb_100352                 CCC(C)(CO)NC=O       2.34860    1.171340    1.002270   3.2486   78.78 -0.2515  0.0221  0.2736  1316.8057  0.192250 -441.514008 -441.503108 -441.502164 -441.549777  39.711 -2018.575971 -2031.288049 -2043.735945 -1871.145869
100352  gdb_100353                 CCC(C)(CO)OC=N       2.33186    1.095780    0.937870   2.6710   80.61 -0.2551  0.0283  0.2834  1379.8895  0.191112 -441.483243 -441.472121 -441.471177 -441.519536  39.919 -1999.270657 -2011.843427 -2024.291323 -1852.169370
100353  gdb_100354                 CCC(C)(CO)OC=O       2.33312    1.090610    0.932710   3.8731   75.71 -0.2685  0.0106  0.2791  1359.4996  0.178887 -461.386333 -461.375400 -461.374456 -461.422325  38.937 -1950.729698 -1962.532515 -1974.387415 -1810.177095
100354  gdb_100355                 CCC(CC)(CC=O)O       1.85625    1.163880    0.862400   3.3486   82.69 -0.2402 -0.0173  0.2229  1469.9238  0.201471 -425.443738 -425.432334 -425.431390 -425.480646  40.982 -2123.085085 -2136.370078 -2149.410970 -1969.992342
100355  gdb_100356                 CCC(O)(CO)CC=O       2.58743    1.140340    0.972110   3.6686   75.18 -0.2561 -0.0408  0.2153  1308.1549  0.179359 -461.369967 -461.359346 -461.358401 -461.405461  38.691 -1940.459886 -1952.458485 -1964.312758 -1799.594783
100356  gdb_100357                 COC(C)(CO)CC=O       2.15186    1.110270    0.959030   3.4263   75.42 -0.2420 -0.0185  0.2235  1352.9588  0.178300 -461.358210 -461.347302 -461.346357 -461.394675  38.771 -1933.082263 -1944.900767 -1956.755040 -1792.826471
100357  gdb_100358               C(C=O)C(CO)(CO)O       2.62726    1.157110    0.976280   1.6697   67.89 -0.2481 -0.0428  0.2053  1247.5225  0.156511 -497.297034 -497.286925 -497.285981 -497.332001  36.855 -1758.360539 -1768.902690 -1779.571598 -1630.279677
100358  gdb_100359                CC(CN)(NC=O)C#N       2.12333    1.307380    1.160490   5.9325   73.44 -0.2593  0.0090  0.2683  1179.5931  0.147164 -435.298701 -435.288838 -435.287894 -435.333388  35.475 -1723.279021 -1733.086987 -1743.162899 -1601.551688
100359  gdb_100360                CC(CN)(OC=N)C#N       1.96791    1.257090    1.122990   3.1604   75.11 -0.2541  0.0060  0.2602  1233.7400  0.145671 -435.265051 -435.254798 -435.253854 -435.300356  36.178 -1702.163343 -1711.726580 -1721.802492 -1580.823810
100360  gdb_100361                CC(CN)(OC=O)C#N       1.95388    1.255290    1.129000   4.6605   70.42 -0.2605 -0.0108  0.2497  1211.6620  0.133313 -455.166515 -455.156392 -455.155448 -455.201726  35.273 -1652.602055 -1661.358315 -1670.841231 -1537.941100
100361  gdb_100362                CC(CO)(CC=O)C#C       2.25489    1.112980    0.963200   2.8881   78.22 -0.2514 -0.0293  0.2221  1311.4600  0.154879 -422.996290 -422.985708 -422.984764 -423.032806  37.794 -1842.992678 -1853.239272 -1863.908180 -1716.395875
100362  gdb_100363                CC(CO)(CC=O)C#N       2.58781    1.048210    0.899070   2.3154   72.74 -0.2653 -0.0401  0.2252  1327.1968  0.144366 -439.104431 -439.094146 -439.093202 -439.140239  35.919 -1762.247957 -1771.791742 -1781.867654 -1641.584252
100363  gdb_100364                CC(CO)(NC=O)C#C       2.31146    1.287670    1.112210   2.0768   74.62 -0.2505  0.0211  0.2716  1180.4691  0.144084 -439.066154 -439.055617 -439.054673 -439.101577  37.480 -1738.228795 -1747.614448 -1757.690360 -1617.323499
100364  gdb_100365                CC(CO)(NC=O)C#N       2.55847    1.219670    1.046810   4.8200   69.52 -0.2717  0.0002  0.2719  1189.7763  0.133928 -455.172815 -455.162871 -455.161927 -455.207760  35.171 -1656.555362 -1665.423946 -1674.906862 -1541.727490
100365  gdb_100366                CC(CO)(OC=N)C#C       1.90068    1.267800    1.235250   4.3000   76.50 -0.2524  0.0153  0.2677  1200.3217  0.143760 -439.039838 -439.029563 -439.028619 -439.075006  37.066 -1721.715269 -1731.265328 -1741.341240 -1600.649957
100366  gdb_100367                CC(CO)(OC=N)C#N       2.56350    1.113830    0.953730   1.5540   71.39 -0.2836 -0.0062  0.2774  1278.4571  0.133044 -455.144483 -455.134401 -455.133457 -455.179761  35.284 -1638.776777 -1647.558765 -1657.041681 -1524.157865
100367  gdb_100368                CC(CO)(OC=O)C#C       2.16441    1.199330    1.081720   4.7847   71.93 -0.2731  0.0053  0.2784  1221.3889  0.131230 -458.936736 -458.926483 -458.925539 -458.972496  36.147 -1669.288774 -1677.964086 -1687.447002 -1555.332512
100368  gdb_100369                CC(CO)(OC=O)C#N       2.56284    1.106800    0.952720   2.6486   66.72 -0.2926 -0.0184  0.2742  1257.3136  0.120768 -475.045862 -475.035959 -475.035015 -475.080912  34.319 -1589.162150 -1597.167910 -1606.057830 -1481.137731
100369  gdb_100370                CCC(C)(CC=O)C#C       2.19315    1.175370    1.015510   2.2459   85.03 -0.2517 -0.0322  0.2196  1307.9333  0.178133 -387.071532 -387.060661 -387.059717 -387.107670  39.359 -2026.540943 -2038.383920 -2050.238820 -1886.592003
100370  gdb_100371                CCC(C)(CC=O)C#N       2.52437    1.045000    0.894250   3.6319   79.64 -0.2606 -0.0361  0.2246  1385.1498  0.167609 -403.180955 -403.170308 -403.169364 -403.217118  37.430 -1946.600689 -1957.695048 -1968.956952 -1813.044811
100371  gdb_100372                CCC(C)(NC=O)C#C       2.22047    1.272710    1.085980   3.1358   81.59 -0.2526  0.0215  0.2741  1237.7349  0.167728 -403.146328 -403.135751 -403.134806 -403.181472  38.674 -1924.871935 -1936.010220 -1947.271496 -1790.676625
100372  gdb_100373                CCC(C)(NC=O)C#N       2.51166    1.207420    1.035230   5.8329   76.52 -0.2655  0.0065  0.2721  1249.0113  0.157252 -419.250404 -419.240116 -419.239172 -419.285560  36.689 -1841.576390 -1852.006845 -1862.675753 -1713.765985
100373  gdb_100374                CCC(C)(OC=N)C#C       2.10647    1.189400    1.048020   3.6646   83.54 -0.2597  0.0213  0.2810  1302.9622  0.166755 -403.112598 -403.101895 -403.100951 -403.148361  38.690 -1903.706056 -1914.765275 -1926.027179 -1769.899175
100374  gdb_100375                CCC(C)(OC=N)C#N       1.81357    1.390520    0.982420   2.7484   78.67 -0.2796  0.0036  0.2832  1298.1607  0.156433 -419.222019 -419.211644 -419.210699 -419.257525  36.709 -1823.764547 -1834.140409 -1844.808689 -1696.173770
100375  gdb_100376                CCC(C)(OC=O)C#C       2.10252    1.185330    1.043450   4.2335   78.70 -0.2721  0.0037  0.2758  1283.6106  0.154538 -423.015629 -423.005112 -423.004168 -423.051081  37.703 -1855.128075 -1865.415457 -1876.084365 -1727.863602
100376  gdb_100377                CCC(C)(OC=O)C#N       1.82609    1.372780    0.980690   4.1619   73.99 -0.2890 -0.0121  0.2769  1279.5394  0.144166 -439.123508 -439.113307 -439.112363 -439.158799  35.743 -1774.218947 -1783.815442 -1793.891354 -1653.230819
100377  gdb_100378                CCC(O)(CC=O)C#C       2.28919    1.091290    0.910550   3.0953   78.33 -0.2466 -0.0254  0.2213  1358.0445  0.154107 -422.999933 -422.989228 -422.988283 -423.035843  38.340 -1845.278693 -1855.448104 -1866.116385 -1718.301620
100378  gdb_100379                CCC(O)(CC=O)C#N       2.64342    1.045420    0.903450   4.8086   72.72 -0.2575 -0.0339  0.2236  1347.1640  0.143570 -439.105761 -439.095327 -439.094383 -439.141747  36.402 -1763.082544 -1772.532830 -1782.608742 -1642.530535
100379  gdb_100380                CNC(C)(CC=O)C#N       2.53981    1.075850    0.916450   3.8854   76.41 -0.2506 -0.0376  0.2130  1342.3486  0.156060 -419.214372 -419.203820 -419.202876 -419.250413  36.923 -1818.965986 -1829.230778 -1839.899686 -1691.710926
100380  gdb_100381                COC(C)(CC=O)C#C       2.33175    1.113560    0.975570   2.8580   78.41 -0.2473 -0.0265  0.2208  1309.1365  0.153626 -422.987606 -422.976813 -422.975869 -423.023935  38.003 -1837.543390 -1847.657580 -1858.326488 -1710.829242
100381  gdb_100382                COC(C)(CC=O)C#N       2.07670    1.182220    1.068850   3.7677   73.19 -0.2580 -0.0293  0.2287  1259.1701  0.143318 -439.095071 -439.084667 -439.083723 -439.130822  36.020 -1756.374473 -1765.843584 -1775.919496 -1635.675000
100382  gdb_100383                OCC(O)(CC=O)C#C       2.47990    1.238530    1.075060   3.5444   71.15 -0.2579 -0.0482  0.2096  1174.6852  0.131834 -458.923004 -458.913011 -458.912067 -458.957776  36.117 -1660.671821 -1669.510285 -1678.993201 -1546.095580
100383  gdb_100384                OCC(O)(CC=O)C#N       2.70575    1.056890    0.906530   3.9493   65.60 -0.2625 -0.0389  0.2236  1287.8871  0.120835 -475.030357 -475.020494 -475.019550 -475.065954  34.325 -1579.432623 -1587.463483 -1596.353403 -1471.751451
100384  gdb_100385                CC(CO)(CC=O)C=O       2.69387    1.112850    0.988980   3.1793   71.95 -0.2520 -0.0391  0.2128  1261.6824  0.155385 -460.178737 -460.168602 -460.167658 -460.213788  36.172 -1820.803960 -1831.330423 -1841.999331 -1693.031832
100385  gdb_100386                CC(CO)(NC=O)C=O       2.74970    1.140370    1.016680   3.0065   69.35 -0.2527 -0.0442  0.2085  1222.6448  0.145028 -476.250186 -476.240215 -476.239271 -476.285116  35.504 -1717.034679 -1726.774874 -1736.850786 -1595.563997
100386  gdb_100387                CC(CO)(OC=N)C=O       2.83616    1.025720    0.927920   3.1307   71.64 -0.2608 -0.0549  0.2059  1317.7544  0.143974 -476.217868 -476.207728 -476.206783 -476.253536  35.632 -1696.754843 -1706.388989 -1716.464273 -1575.747263
100387  gdb_100388                CC(CO)(OC=O)C=O       2.84431    1.018600    0.921070   2.3408   66.74 -0.2739 -0.0622  0.2116  1297.7152  0.131762 -496.120046 -496.110117 -496.109173 -496.155345  34.640 -1647.641596 -1656.519594 -1666.002510 -1533.140029
100388  gdb_100389                CCC(C)(CC=O)C=O       2.43014    1.063420    0.899300   3.6359   79.36 -0.2465 -0.0362  0.2102  1392.6490  0.177943 -424.249968 -424.238967 -424.238023 -424.287095  38.287 -2001.835286 -2013.596060 -2025.450960 -1862.250929
100389  gdb_100390                CCC(C)(NC=O)C=O       2.53711    1.244350    1.078490   4.3623   76.58 -0.2452 -0.0232  0.2219  1226.6786  0.167717 -440.324228 -440.313739 -440.312794 -440.359605  37.458 -1899.829933 -1911.022811 -1922.284088 -1765.524809
100390  gdb_100391                CCC(C)(OC=N)C=O       1.78768    1.366340    0.950410   1.1563   78.81 -0.2582 -0.0439  0.2143  1330.3395  0.166851 -440.295835 -440.285149 -440.284205 -440.331994  37.510 -1882.013070 -1893.082329 -1904.344233 -1748.198658
100391  gdb_100392                CCC(C)(OC=O)C=O       1.79672    1.354500    0.947760   2.6975   74.05 -0.2697 -0.0503  0.2194  1310.1957  0.154580 -460.198318 -460.187819 -460.186875 -460.234202  36.533 -1833.091213 -1843.389264 -1854.058172 -1705.841801
100392  gdb_100393                CCC(O)(CC=O)C=O       1.84869    1.306330    0.950670   3.2165   72.60 -0.2536 -0.0390  0.2147  1310.5242  0.154072 -460.179198 -460.168491 -460.167546 -460.215715  37.183 -1821.093241 -1831.260770 -1841.929050 -1694.241042
100393  gdb_100394                COC(C)(CC=O)C=O       2.08275    1.183540    1.004550   3.6589   73.00 -0.2503 -0.0424  0.2078  1294.0449  0.153624 -460.166128 -460.155330 -460.154385 -460.203101  36.887 -1812.891699 -1823.002124 -1833.670404 -1686.325643
100394  gdb_100395                OCC(O)(CC=O)C=O       2.87670    1.042880    0.914140   1.8672   65.73 -0.2569 -0.0523  0.2046  1286.6560  0.132055 -496.106157 -496.096301 -496.095357 -496.141937  34.520 -1638.926124 -1647.849929 -1657.332845 -1524.726388
100395  gdb_100396               CC(=NC(C)(C)C)OC       2.36497    1.089710    0.906330   0.7121   88.90 -0.2328  0.0318  0.2646  1458.8700  0.213250 -405.563878 -405.552253 -405.551309 -405.600422  42.412 -2186.203078 -2200.237944 -2213.871832 -2026.144357
100396  gdb_100397                CC(N=C(N)CO)C#C       2.43829    0.980850    0.811480   4.3126   81.26 -0.2470  0.0169  0.2638  1474.8325  0.156065 -419.172818 -419.162159 -419.161215 -419.209036  38.593 -1792.890477 -1803.088126 -1813.757034 -1665.746486
100397  gdb_100398                CC(N=C(N)CO)C#N       2.46044    0.981950    0.809580   7.0887   75.92 -0.2617  0.0011  0.2628  1448.4652  0.145476 -435.281086 -435.270607 -435.269662 -435.317373  36.818 -1712.225450 -1721.646870 -1731.722155 -1591.502131
100398  gdb_100399                COC(C)=NC(C)C#C       2.40381    1.036390    0.879840   0.7942   84.25 -0.2450  0.0233  0.2683  1436.2288  0.166809 -403.121938 -403.111027 -403.110082 -403.158297  38.614 -1909.566990 -1920.495687 -1931.756964 -1776.134104
100399  gdb_100400                COC(C)=NC(C)C#N       2.43297    1.057600    0.878970   3.6632   79.14 -0.2675  0.0063  0.2738  1403.4654  0.156531 -419.230650 -419.220101 -419.219157 -419.266916  36.522 -1829.180577 -1839.447252 -1850.116160 -1702.066707
100400  gdb_100401                COC(N)=NC(C)C#C       2.56092    1.085930    0.856940   1.3287   80.54 -0.2338  0.0447  0.2785  1401.4122  0.156684 -419.182956 -419.172500 -419.171556 -419.218412  37.856 -1799.252163 -1809.577196 -1820.246104 -1671.630010
100401  gdb_100402                COC(N)=NC(C)C#N       2.58480    1.101270    0.858260   2.9559   75.47 -0.2505  0.0277  0.2782  1371.4318  0.146321 -435.291926 -435.281770 -435.280826 -435.327386  35.867 -1719.027648 -1728.651753 -1738.727665 -1597.785379
100402  gdb_100403                CC(C=O)N=C(N)CO       2.35984    1.123270    0.848370   1.8748   76.34 -0.2396 -0.0396  0.1999  1386.9355  0.156843 -456.360319 -456.350139 -456.349195 -456.395533  36.718 -1773.873189 -1784.370787 -1795.039695 -1645.843155
100403  gdb_100404                COC(C)=NC(C)C=O       2.56437    0.874130    0.828230   2.7726   79.80 -0.2375 -0.0199  0.2176  1524.7877  0.166621 -440.302879 -440.291783 -440.290839 -440.341054  37.543 -1886.433244 -1897.245224 -1908.507128 -1753.883890
100404  gdb_100405                COC(N)=NC(C)C=O       2.43027    1.141620    0.873460   1.2022   76.31 -0.2261 -0.0279  0.1983  1370.3916  0.157047 -456.365925 -456.355692 -456.354747 -456.401106  36.470 -1777.391005 -1787.855345 -1798.523625 -1649.340263
100405  gdb_100406               CC(=NC1(CC1)C)OC       2.70919    1.050460    0.949230   0.7564   85.62 -0.2239  0.0287  0.2526  1395.2947  0.191360 -404.344920 -404.334375 -404.333431 -404.380629  38.452 -2049.147582 -2062.083053 -2074.530949 -1901.935853
100406  gdb_100407                 COC(C)=NC1CC1C       2.57131    0.991400    0.813890   0.7030   88.14 -0.2218  0.0319  0.2537  1521.6557  0.191814 -404.347029 -404.336395 -404.335450 -404.383451  38.010 -2050.470999 -2063.350621 -2075.797889 -1903.706684
100407  gdb_100408                 COC(C)=NC1CC1O       2.63614    1.042600    0.815920   2.6102   80.53 -0.2280  0.0173  0.2453  1444.6973  0.168353 -440.270966 -440.260809 -440.259865 -440.307056  36.416 -1866.407549 -1877.808760 -1889.070664 -1732.549839
100408  gdb_100409                 COC(N)=NC1CC1O       2.78515    1.072660    0.821160   3.8185   75.30 -0.2216  0.0468  0.2684  1396.2432  0.157766 -456.328716 -456.318779 -456.317835 -456.364652  36.137 -1754.042022 -1764.692105 -1775.361013 -1626.465050
100409  gdb_100410                 CC(=NC1CCC1)OC       3.19324    0.871330    0.774410   0.7138   87.33 -0.2380  0.0302  0.2681  1583.1143  0.192878 -404.346994 -404.336745 -404.335800 -404.384147  36.335 -2050.449036 -2063.570249 -2076.017518 -1904.143430
100410  gdb_100411                 CC(=NC1COC1)OC       3.20774    0.878300    0.773440   2.4924   79.36 -0.2398  0.0201  0.2599  1527.4585  0.169143 -440.264190 -440.254157 -440.253213 -440.301088  34.520 -1862.155548 -1873.634570 -1884.896474 -1728.804865
100411  gdb_100412                 COC(=NC1COC1)N       3.50110    0.898380    0.775330   2.9696   74.71 -0.2320  0.0410  0.2730  1481.3463  0.158689 -456.322502 -456.312810 -456.311866 -456.358481  34.138 -1750.142681 -1760.946504 -1771.615412 -1622.592692
100412  gdb_100413               C1C(CO1)N=C(CO)N       3.26671    0.906970    0.767800   4.2913   74.91 -0.2459  0.0130  0.2589  1483.1913  0.158430 -456.317256 -456.307596 -456.306652 -456.352839  34.505 -1746.850769 -1757.674672 -1768.343580 -1619.052286
100413  gdb_100414                  CC#CCN=C(CO)N       2.89161    0.784660    0.675380   2.6085   82.23 -0.2300  0.0257  0.2557  1706.6112  0.157554 -419.181525 -419.170749 -419.169805 -419.218976  37.458 -1798.354198 -1808.478428 -1819.147336 -1671.983925
100414  gdb_100415                  CC#CCN=C(C)OC       3.03842    0.726760    0.712610   0.9773   86.50 -0.2352  0.0282  0.2634  1744.2367  0.167332 -403.129336 -403.117985 -403.117041 -403.168211  37.975 -1914.209302 -1924.861895 -1936.123799 -1782.355228
100415  gdb_100416                  CC#CCN=C(N)OC       3.48447    0.753610    0.705700   1.9235   82.69 -0.2294  0.0495  0.2790  1691.5065  0.157328 -419.190209 -419.179389 -419.178445 -419.227383  37.178 -1803.803486 -1813.900106 -1824.569014 -1677.259393
100416  gdb_100417                CC(=O)CN=C(CO)N       2.90428    0.966110    0.819050   2.0354   75.65 -0.2336 -0.0289  0.2048  1441.8622  0.157346 -456.368995 -456.358878 -456.357934 -456.404654  36.383 -1779.317457 -1789.854588 -1800.523496 -1651.566665
100417  gdb_100418         CCC(N)=[NH+]CC([O-])=O       3.76532    0.740260    0.651930   7.6191   75.75 -0.2449  0.0072  0.2520  1709.5620  0.157876 -456.399207 -456.388932 -456.387988 -456.435881  36.189 -1798.275759 -1808.713744 -1819.382652 -1671.161889
100418  gdb_100419         CNC(C)=[NH+]CC([O-])=O       2.95412    0.885520    0.690110   8.0239   76.39 -0.2371  0.0133  0.2505  1589.6011  0.156990 -456.393922 -456.383189 -456.382245 -456.431204  36.380 -1794.959374 -1805.109960 -1815.778868 -1668.227029
100419  gdb_100420         CNC(N)=[NH+]CC([O-])=O       4.69687    0.711210    0.625410   8.1766   73.48 -0.2322  0.0280  0.2602  1724.4499  0.147025 -472.448520 -472.438400 -472.437456 -472.484786  35.409 -1680.615939 -1690.262007 -1700.337919 -1559.623419
100420  gdb_100421                CC(=O)CN=C(C)OC       2.66555    0.989530    0.821800   1.9518   79.22 -0.2296 -0.0140  0.2155  1468.1598  0.167313 -440.310888 -440.300031 -440.299087 -440.348007  37.281 -1891.458963 -1902.420918 -1913.682822 -1758.246960
100421  gdb_100422                CC(=NCC(=O)N)OC       3.03746    0.869410    0.684560   4.0322   75.55 -0.2312  0.0146  0.2458  1598.9532  0.156611 -456.387995 -456.377201 -456.376257 -456.425854  36.973 -1791.240128 -1801.352436 -1812.021344 -1664.869856
100422  gdb_100423                CC(=O)CN=C(N)OC       3.00960    0.986550    0.844340   1.0720   75.61 -0.2201 -0.0185  0.2016  1421.4802  0.157464 -456.374305 -456.364105 -456.363161 -456.409962  36.197 -1782.649530 -1793.134578 -1803.803486 -1654.897483
100423  gdb_100424                COC(=NCC(=O)N)N       3.25964    0.955490    0.821280   2.2028   71.86 -0.2181  0.0216  0.2397  1415.4157  0.147619 -472.447465 -472.437591 -472.436647 -472.482823  35.440 -1679.953917 -1689.754353 -1699.830265 -1558.391619
100424  gdb_100425         COC(N)=[NH+]CC([O-])=O       3.22372    0.881340    0.698520   6.4510   67.93 -0.2487  0.0239  0.2727  1526.4603  0.134767 -492.328498 -492.318739 -492.317795 -492.364283  34.164 -1617.571992 -1626.556039 -1636.038955 -1503.015204
100425  gdb_100426              C(C(=O)N)N=C(CO)N       3.12385    0.940110    0.799230   2.6723   71.93 -0.2317  0.0104  0.2421  1432.0227  0.147509 -472.442495 -472.432719 -472.431775 -472.477760  35.601 -1676.835197 -1686.697129 -1696.773041 -1555.214541
100426  gdb_100427         NC(CO)=[NH+]CC([O-])=O       4.65635    0.691040    0.612940   6.6485   68.37 -0.2473  0.0019  0.2493  1713.2629  0.134838 -492.321562 -492.311768 -492.310823 -492.357472  34.516 -1613.219590 -1622.181674 -1631.663962 -1498.741241
100427  gdb_100428         NCC(N)=[NH+]CC([O-])=O       4.60760    0.696420    0.617800   7.9327   72.35 -0.2424  0.0091  0.2515  1735.4033  0.147799 -472.444852 -472.435049 -472.434105 -472.480626  35.019 -1678.314236 -1688.159225 -1698.235137 -1557.012981
100428  gdb_100429                 CC(C)CN=C(C)OC       2.81705    0.794450    0.684780   0.7388   89.60 -0.2428  0.0322  0.2750  1778.2350  0.213897 -405.567484 -405.555735 -405.554791 -405.606431  41.166 -2188.465875 -2202.422931 -2216.056819 -2029.915059
100429  gdb_100430                 COC(C)=NCC(C)O       3.06755    0.848750    0.773360   1.6134   82.31 -0.2378  0.0358  0.2736  1602.2797  0.190861 -441.492301 -441.481024 -441.480079 -441.529396  39.773 -2004.954633 -2017.430140 -2029.877408 -1858.356608
100430  gdb_100431                 CC(=NCC1CC1)OC       3.17843    0.808620    0.680810   0.7403   86.62 -0.2396  0.0338  0.2734  1713.1321  0.192380 -404.340391 -404.329853 -404.328908 -404.377760  37.212 -2046.305594 -2059.245457 -2071.692726 -1900.135530
100431  gdb_100432                 COC(C)=NCC1CN1       3.19938    0.808780    0.716540   2.1997   82.57 -0.2375  0.0280  0.2655  1650.6979  0.181054 -420.380635 -420.370247 -420.369303 -420.417876  36.260 -1922.954895 -1935.099704 -1946.954604 -1783.081884
100432  gdb_100433                 COC(C)=NCC1CO1       3.46600    0.872750    0.795940   1.3488   78.67 -0.2423  0.0303  0.2726  1510.2166  0.168772 -440.264684 -440.254642 -440.253697 -440.300472  35.335 -1862.465537 -1873.938912 -1885.200188 -1728.418320
100433  gdb_100434                  CC(=NCCC#C)OC       3.99215    0.661280    0.575430   1.2000   85.15 -0.2490  0.0249  0.2739  1893.6258  0.166984 -403.123250 -403.112206 -403.111262 -403.161485  38.005 -1910.390282 -1921.235520 -1932.497424 -1778.134603
100434  gdb_100435                  CC(=NCCC#N)OC       3.99778    0.659370    0.574080   4.3406   80.04 -0.2613  0.0120  0.2733  1859.7491  0.156750 -419.232433 -419.221742 -419.220797 -419.271792  35.876 -1830.299426 -1840.476994 -1851.145275 -1705.126441
100435  gdb_100436                  CC(=NCCC=O)OC       3.77569    0.640950    0.578490   2.6688   80.79 -0.2428 -0.0208  0.2221  1898.7606  0.167263 -440.299377 -440.288445 -440.287501 -440.337671  36.662 -1884.235707 -1895.150599 -1906.412503 -1751.761027
100436  gdb_100437                  CC#CC#CC(C)CO       5.75731    0.480120    0.453010   1.4656  100.95 -0.2269 -0.0003  0.2266  2406.7682  0.156109 -385.850539 -385.839308 -385.838364 -385.888762  38.054 -1888.208466 -1898.048435 -1908.717343 -1762.938845
100437  gdb_100438                  CC#CC#CC(O)CO       6.39859    0.477520    0.454390   3.3456   94.18 -0.2389 -0.0231  0.2159  2354.1665  0.133113 -421.775607 -421.764973 -421.764029 -421.814480  36.165 -1704.854729 -1713.291588 -1722.774504 -1593.107927
100438  gdb_100439                  CCC(C)C#CC#CC       5.39079    0.483580    0.454740   0.1449  108.98 -0.2244  0.0029  0.2273  2478.9534  0.179554 -349.928579 -349.917121 -349.916177 -349.967559  39.322 -2073.512502 -2084.987759 -2096.842659 -1935.602966
100439  gdb_100440                  CCC(O)C#CC#CC       5.96938    0.480330    0.455200   2.0095  101.52 -0.2327 -0.0130  0.2197  2430.3945  0.155795 -385.852201 -385.840956 -385.840012 -385.891797  38.169 -1889.251386 -1899.082570 -1909.751478 -1764.843335
100440  gdb_100441                  COC(C)C#CC#CC       5.56903    0.495630    0.465170   0.9675  102.09 -0.2287 -0.0085  0.2202  2386.8784  0.155310 -385.838614 -385.827334 -385.826390 -385.877686  37.714 -1880.725422 -1890.534642 -1901.203550 -1755.988555
100441  gdb_100442                CC(=O)C#CC(O)CO       4.08446    0.605280    0.559400   1.4051   77.48 -0.2668 -0.0595  0.2074  1938.1623  0.132331 -458.941164 -458.930650 -458.929706 -458.978547  35.846 -1672.067384 -1680.578916 -1690.061832 -1559.129569
100442  gdb_100443        CC(C[NH3+])C#CC([O-])=O       2.96010    0.885910    0.705450  17.5494   81.18 -0.1736 -0.0485  0.1251  1561.0790  0.146340 -438.986505 -438.976248 -438.975304 -439.022627  35.507 -1688.248331 -1697.809686 -1707.885598 -1567.781663
100443  gdb_100444                CC(CO)C#CC(C)=O       3.80203    0.618740    0.548720   4.2277   84.00 -0.2536 -0.0455  0.2080  1984.3412  0.155274 -423.016829 -423.005665 -423.004720 -423.055762  37.689 -1855.881085 -1865.762470 -1876.430750 -1730.800971
100444  gdb_100445                CC(CO)C#CC(N)=O       4.00874    0.613070    0.552830   2.6024   79.88 -0.2509 -0.0167  0.2342  1949.8795  0.144843 -439.087322 -439.076164 -439.075220 -439.126128  37.509 -1751.511906 -1760.507875 -1770.583787 -1632.729472
100445  gdb_100446                CCC(C)C#CC(C)=O       3.72157    0.620970    0.547140   3.5906   91.57 -0.2511 -0.0434  0.2077  2064.5296  0.178772 -387.095109 -387.083735 -387.082790 -387.134308  38.937 -2041.335723 -2052.863063 -2064.717336 -1903.307588
100446  gdb_100447                CCC(C)C#CC(N)=O       3.82161    0.622650    0.548940   3.9578   87.39 -0.2481 -0.0151  0.2330  2021.7309  0.168350 -403.165150 -403.153817 -403.152873 -403.204598  38.741 -1936.682909 -1947.346797 -1958.608701 -1805.188398
100447  gdb_100448        CCC([NH3+])C#CC([O-])=O       3.97487    0.619470    0.549890   5.4688   79.79 -0.2592 -0.0380  0.2212  1968.5917  0.145927 -439.082415 -439.072006 -439.071062 -439.119722  36.128 -1748.432719 -1757.898693 -1767.974605 -1628.709650
100448  gdb_100449                CCC(O)C#CC(C)=O       3.93093    0.612140    0.554880   2.7308   84.50 -0.2595 -0.0512  0.2084  2012.2602  0.155183 -423.018019 -423.006954 -423.006009 -423.056136  37.700 -1856.627821 -1866.571329 -1877.239609 -1731.035660
100449  gdb_100450                CCC(O)C#CC(N)=O       4.08924    0.616580    0.550000   2.8302   80.25 -0.2573 -0.0250  0.2323  1976.9859  0.144982 -439.087970 -439.077116 -439.076172 -439.125782  37.370 -1751.918532 -1761.105264 -1771.181176 -1632.512354
100450  gdb_100451        C[NH2+]C(C)C#CC([O-])=O       3.87850    0.632560    0.558320   5.4149   80.02 -0.2395 -0.0382  0.2013  1943.8349  0.145393 -439.074297 -439.063811 -439.062867 -439.111983  35.980 -1743.338601 -1752.756256 -1762.832168 -1623.853357
100451  gdb_100452                COC(C)C#CC(C)=O       2.87948    0.750570    0.622660   3.1366   84.08 -0.2579 -0.0502  0.2077  1807.6321  0.154802 -423.008664 -422.997604 -422.996660 -423.046757  37.251 -1850.757474 -1860.704120 -1871.373028 -1725.150253
100452  gdb_100453                COC(C)C#CC(N)=O       2.94112    0.737390    0.633660   3.1533   79.98 -0.2569 -0.0224  0.2346  1765.7267  0.144573 -439.078736 -439.067856 -439.066912 -439.116520  36.957 -1746.124114 -1755.294530 -1765.370442 -1626.700366
100453  gdb_100454                NC(=O)C#CC(O)CO       4.28520    0.601980    0.562510   2.6374   73.20 -0.2647 -0.0316  0.2332  1898.5127  0.121960 -475.011416 -475.000978 -475.000033 -475.048792  35.628 -1567.546975 -1575.217017 -1584.106310 -1460.982142
100454  gdb_100455        [NH3+]C(CO)C#CC([O-])=O       4.18179    0.602720    0.555740   4.6180   72.73 -0.2573 -0.0417  0.2156  1901.7127  0.122902 -475.004531 -474.994556 -474.993611 -475.041331  34.519 -1563.226575 -1571.187155 -1580.076447 -1456.300297
100455  gdb_100456        NC(C[NH3+])C#CC([O-])=O       4.17364    0.605990    0.555490   5.2904   76.28 -0.2467 -0.0364  0.2103  1931.9436  0.135586 -455.126326 -455.116168 -455.115224 -455.163263  35.331 -1627.383096 -1636.117393 -1645.600309 -1513.805222
100456  gdb_100457        [NH3+]CC(O)C#CC([O-])=O       4.11451    0.630710    0.583960  21.5120   80.62 -0.1610 -0.0492  0.1118  1833.9558  0.122793 -474.923172 -474.913235 -474.912291 -474.960489  33.799 -1512.173071 -1520.157495 -1529.047415 -1405.571214
100457  gdb_100458                 CC(C)C#CC(C)CO       3.25674    0.604760    0.575380   1.4139   92.25 -0.2420  0.0576  0.2996  2078.4118  0.202668 -388.272949 -388.261158 -388.260214 -388.311596  41.429 -2152.589303 -2165.632078 -2178.672970 -2000.843822
100458  gdb_100459                 CC(C)C#CC(O)CO       3.45546    0.609060    0.574100   3.0687   85.29 -0.2499  0.0278  0.2777  2021.5489  0.179798 -424.199054 -424.187894 -424.186950 -424.237052  39.529 -1969.886293 -1981.547293 -1993.402193 -1830.848496
100459  gdb_100460                 CC(O)C#CC(C)CO       3.44212    0.619310    0.551630   2.5659   84.76 -0.2504  0.0395  0.2899  2025.8201  0.178972 -424.195444 -424.183841 -424.182897 -424.235072  40.265 -1967.620985 -1979.003999 -1990.858899 -1829.606028
100460  gdb_100461                 CC(O)C#CC(O)CO       3.62865    0.587870    0.575050   1.5828   78.08 -0.2580  0.0199  0.2779  1986.5557  0.156188 -460.121030 -460.110138 -460.109193 -460.158600  38.308 -1784.592298 -1794.643737 -1805.312018 -1658.400865
100461  gdb_100462                 CCC(C)C#CC(C)C       3.43468    0.596130    0.564200   0.0878   99.86 -0.2389  0.0612  0.3000  2173.1886  0.226178 -352.350679 -352.338724 -352.337779 -352.389231  42.641 -2337.698811 -2352.416407 -2366.642663 -2172.778778
100462  gdb_100463                 CCC(C)C#CC(C)O       3.54195    0.593070    0.559100   1.8133   92.49 -0.2471  0.0404  0.2876  2124.2898  0.202511 -388.273343 -388.261561 -388.260617 -388.312461  41.488 -2152.836542 -2165.884964 -2178.925856 -2001.386617
100463  gdb_100464                 CCC(O)C#CC(C)C       3.65226    0.591660    0.566520   1.8293   92.73 -0.2470  0.0395  0.2865  2127.5489  0.202469 -388.275163 -388.263392 -388.262448 -388.314399  41.477 -2153.978608 -2167.033933 -2180.074825 -2002.602730
100464  gdb_100465                 CCC(O)C#CC(C)O       3.54828    0.617780    0.553160   1.3102   85.23 -0.2561  0.0307  0.2869  2055.7685  0.178901 -424.197179 -424.185667 -424.184723 -424.235450  40.296 -1968.709714 -1980.149830 -1992.004730 -1829.843227
100465  gdb_100466                 COC(C)C#CC(C)C       3.47334    0.618800    0.580200   0.9626   93.37 -0.2404  0.0471  0.2875  2078.6302  0.201923 -388.261787 -388.249975 -388.249031 -388.300734  41.071 -2145.585048 -2158.614645 -2171.655537 -1994.027819
100466  gdb_100467                 COC(C)C#CC(C)O       3.64626    0.596010    0.580610   2.6936   85.97 -0.2503  0.0353  0.2855  2044.5122  0.178318 -424.183873 -424.172289 -424.171345 -424.222652  39.891 -1960.360079 -1971.755015 -1983.609915 -1821.812367
100467  gdb_100468                 CC(CO)C#CC1CC1       4.32199    0.593910    0.546600   1.4422   90.70 -0.2289  0.0542  0.2831  2057.3362  0.180716 -387.049626 -387.039005 -387.038061 -387.087170  37.625 -2012.794731 -2024.794585 -2036.649485 -1873.728069
100468  gdb_100469                 CC(CO)C#CC1CN1       4.40011    0.594100    0.547310   1.0724   87.16 -0.2307  0.0376  0.2682  2021.2070  0.169576 -403.088631 -403.078151 -403.077207 -403.126151  36.613 -1888.666548 -1899.865701 -1911.127605 -1755.962200
100469  gdb_100470                 CC(CO)C#CC1CO1       4.27816    0.597020    0.549620   0.6733   83.10 -0.2481  0.0253  0.2733  1994.4789  0.156642 -422.967393 -422.957009 -422.956065 -423.004994  35.863 -1824.859550 -1835.230392 -1845.899300 -1698.943594
100470  gdb_100471                 CCC(C)C#CC1CC1       4.42965    0.586520    0.544420   0.1364   98.28 -0.2255  0.0555  0.2810  2141.6612  0.204234 -351.127272 -351.116467 -351.115523 -351.164957  38.842 -2197.851528 -2211.513653 -2224.554546 -2045.758406
100471  gdb_100472                 CCC(C)C#CC1CN1       4.53011    0.586360    0.545100   1.9112   94.70 -0.2277  0.0414  0.2691  2104.5341  0.193109 -367.166389 -367.155721 -367.154777 -367.204124  37.829 -2073.793626 -2086.652540 -2099.100436 -1928.109254
100472  gdb_100473                 CCC(C)C#CC1CO1       4.69570    0.578660    0.540960   2.0554   90.74 -0.2450  0.0293  0.2742  2095.4748  0.180151 -387.045272 -387.034702 -387.033758 -387.082706  37.099 -2010.062557 -2022.094414 -2033.949314 -1870.926869
100473  gdb_100474                 CCC(O)C#CC1CC1       4.88678    0.582200    0.548160   1.9037   91.28 -0.2375  0.0370  0.2745  2090.6946  0.180620 -387.052119 -387.041566 -387.040622 -387.089184  37.640 -2014.359111 -2026.401636 -2038.256536 -1874.991872
100474  gdb_100475                 CCC(O)C#CC1CN1       4.94637    0.583060    0.546790   1.3677   87.76 -0.2381  0.0223  0.2604  2056.7498  0.169510 -403.090644 -403.080251 -403.079306 -403.127769  36.603 -1889.929724 -1901.183470 -1912.444747 -1756.977509
100475  gdb_100476                 CCC(O)C#CC1CO1       5.04596    0.576690    0.540860   2.5768   83.69 -0.2565  0.0118  0.2683  2049.8146  0.156456 -422.968776 -422.958429 -422.957484 -423.006426  35.908 -1825.727395 -1836.121454 -1846.789735 -1699.842187
100476  gdb_100477                 COC(C)C#CC1CC1       3.97503    0.627910    0.574110   0.9393   91.77 -0.2331  0.0428  0.2759  2013.1208  0.180064 -387.038608 -387.028015 -387.027071 -387.076161  37.221 -2005.880837 -2017.898262 -2029.753162 -1866.819822
100477  gdb_100478                 COC(C)C#CC1CN1       3.96622    0.632210    0.577950   1.8641   88.03 -0.2336  0.0289  0.2625  1968.9901  0.168982 -403.077352 -403.066920 -403.065976 -403.114746  36.191 -1881.588874 -1892.818148 -1904.080052 -1748.805460
100478  gdb_100479                 COC(C)C#CC1CO1       4.06291    0.623470    0.570180   1.7548   83.97 -0.2505  0.0179  0.2684  1965.5625  0.155987 -422.955842 -422.945496 -422.944552 -422.993201  35.471 -1817.611194 -1828.005881 -1838.674789 -1691.543381
100479  gdb_100480                 OCC(O)C#CC1CC1       5.12766    0.579930    0.545090   3.2931   84.08 -0.2463  0.0245  0.2708  2019.1867  0.157911 -422.976135 -422.966177 -422.965233 -423.012631  35.683 -1830.345234 -1840.983394 -1851.652302 -1703.735881
100480  gdb_100481                 OCC(O)C#CC1CN1       5.21729    0.579890    0.544570   1.3547   80.64 -0.2458  0.0102  0.2561  1984.8396  0.146699 -439.014266 -439.004441 -439.003497 -439.050775  34.695 -1705.668608 -1715.501047 -1725.576959 -1585.444787
100481  gdb_100482                 OCC(O)C#CC1CO1       4.58684    0.599050    0.565800   2.6028   76.03 -0.2580  0.0072  0.2652  1913.5253  0.133769 -458.892287 -458.882574 -458.881630 -458.928852  33.949 -1641.396627 -1650.410793 -1659.893709 -1527.945509
100482  gdb_100483                  CC(CO)C#CCC#C       3.34673    0.627030    0.547980   0.8836   86.07 -0.2487  0.0388  0.2876  1988.6749  0.155492 -385.823193 -385.812159 -385.811215 -385.861526  38.306 -1871.048605 -1881.012193 -1891.681101 -1745.848010
100483  gdb_100484                  CC(CO)C#CCC#N       3.38385    0.620980    0.555230   2.6377   81.21 -0.2687  0.0182  0.2870  1948.1876  0.145231 -401.930636 -401.919985 -401.919040 -401.969155  36.187 -1789.865884 -1799.180627 -1809.255912 -1671.159378
100484  gdb_100485                  CCC(C)C#CCC#C       4.59711    0.562660    0.519460   0.7855   94.07 -0.2461  0.0425  0.2886  2156.9781  0.179002 -349.900952 -349.889737 -349.888793 -349.939564  39.517 -2056.176311 -2067.804052 -2079.658952 -1918.035852
100485  gdb_100486                  CCC(C)C#CCC#N       4.65854    0.562050    0.518270   4.2076   89.11 -0.2658  0.0217  0.2875  2120.9432  0.168759 -366.008509 -365.997666 -365.996722 -366.047032  37.409 -1975.065125 -1986.037120 -1997.299024 -1843.246192
100486  gdb_100487                  CCC(O)C#CCC#C       4.94442    0.559110    0.520960   1.7848   87.04 -0.2551  0.0318  0.2869  2113.9868  0.155322 -385.824745 -385.813756 -385.812812 -385.864555  38.319 -1872.022499 -1882.014325 -1892.683233 -1747.748734
100487  gdb_100488                  CCC(O)C#CCC#N       3.51751    0.605540    0.565340   2.4920   81.54 -0.2739  0.0116  0.2855  1972.5500  0.145150 -401.931873 -401.921325 -401.920381 -401.969687  36.174 -1790.642112 -1800.021489 -1810.097401 -1671.493213
100488  gdb_100489                  COC(C)C#CCC#C       4.07670    0.574970    0.553100   1.0328   87.40 -0.2487  0.0321  0.2808  2056.5290  0.154745 -385.811745 -385.800685 -385.799741 -385.850852  37.925 -1863.864882 -1873.812155 -1884.481063 -1739.149979
100489  gdb_100490                  COC(C)C#CCC#N       4.48076    0.593960    0.543090   4.0368   82.22 -0.2607  0.0148  0.2756  1997.0131  0.144495 -401.918841 -401.908174 -401.907230 -401.957277  35.839 -1782.464415 -1791.769118 -1801.845030 -1663.705827
100490  gdb_100491                  OCC(O)C#CCC#C       3.60104    0.604180    0.572350   2.4775   79.09 -0.2562  0.0188  0.2750  1925.7912  0.132675 -421.748639 -421.738302 -421.737358 -421.785800  36.341 -1687.932067 -1696.555295 -1706.038211 -1575.110968
100491  gdb_100492                  OCC(O)C#CCC#N       3.71662    0.594680    0.573420   2.5943   74.34 -0.2680 -0.0001  0.2679  1899.0560  0.122336 -437.854787 -437.844803 -437.843859 -437.892004  34.290 -1605.936721 -1613.892280 -1622.782200 -1499.528137
100492  gdb_100493                  CC(CO)C#CCC=O       3.85659    0.552440    0.497990   1.8151   82.59 -0.2475 -0.0281  0.2193  2141.8418  0.155318 -423.005239 -422.994196 -422.993251 -423.044176  37.162 -1848.608256 -1858.565569 -1869.233849 -1723.530652
100493  gdb_100494                  CCC(C)C#CCC=O       4.49461    0.515540    0.491650   2.8687   90.12 -0.2445 -0.0262  0.2183  2271.8926  0.178811 -387.083150 -387.071907 -387.070963 -387.122048  38.396 -2033.831343 -2045.440887 -2057.295787 -1895.614328
100494  gdb_100495                  CCC(O)C#CCC=O       4.78982    0.513010    0.491030   2.2002   83.05 -0.2523 -0.0320  0.2203  2227.0371  0.155136 -423.006895 -422.995902 -422.994957 -423.045761  37.192 -1849.647411 -1859.636099 -1870.304380 -1724.525254
100495  gdb_100496                  COC(C)C#CCC=O       4.69643    0.544800    0.510770   2.8058   83.36 -0.2488 -0.0291  0.2198  2137.4737  0.154520 -422.993914 -422.982834 -422.981890 -423.033227  36.832 -1841.501717 -1851.435812 -1862.104720 -1716.660056
100496  gdb_100497                  OCC(O)C#CCC=O       5.12315    0.508740    0.487860   2.4952   75.84 -0.2589 -0.0376  0.2213  2157.6553  0.132362 -458.930171 -458.919755 -458.918811 -458.968233  35.288 -1665.169178 -1673.742206 -1683.225122 -1552.657441
100497  gdb_100498                CC#CC(=O)C(C)CO       3.43154    0.740520    0.658010   2.1456   82.91 -0.2518 -0.0464  0.2054  1742.2116  0.155265 -423.017149 -423.005902 -423.004958 -423.055724  37.749 -1856.081888 -1865.911189 -1876.580097 -1730.777126
100498  gdb_100499                CC#CC(=O)C(O)CO       2.54733    0.882540    0.688420   3.8000   76.90 -0.2576 -0.0678  0.1898  1613.1808  0.132593 -458.948710 -458.938295 -458.937351 -458.986424  35.421 -1676.802567 -1685.376222 -1694.859138 -1564.072458
100499  gdb_100500                CCC(C)C(=O)C#CC       3.32737    0.737220    0.659210   3.3441   90.22 -0.2490 -0.0439  0.2051  1809.8506  0.178620 -387.095367 -387.083849 -387.082905 -387.134657  39.016 -2041.497620 -2052.934599 -2064.789499 -1903.526589
100500  gdb_100501                CCC(O)C(=O)C#CC       2.38739    0.902500    0.687360   4.2755   83.90 -0.2630 -0.0601  0.2029  1667.3809  0.155459 -423.026015 -423.015101 -423.014157 -423.064171  37.227 -1861.645383 -1871.683644 -1882.352552 -1736.077695
100501  gdb_100502                CCN(C)C(=O)C#CC       3.50724    0.812140    0.707290   3.7181   88.82 -0.2346 -0.0128  0.2218  1676.6296  0.168085 -403.157713 -403.146441 -403.145496 -403.196084  37.819 -1932.016125 -1942.718291 -1953.979567 -1799.845787
100502  gdb_100503                COC(C)C(=O)C#CC       1.98457    1.053680    0.902140   2.7944   82.60 -0.2412 -0.0515  0.1897  1460.0997  0.154750 -423.009587 -422.998362 -422.997417 -423.048057  37.368 -1851.336665 -1861.179771 -1871.848052 -1725.966015
100503  gdb_100504              CC(=O)C(=O)C(O)CO       2.14435    1.378480    1.015150   1.3640   65.49 -0.2561 -0.0970  0.1590  1209.4007  0.131843 -496.120338 -496.110026 -496.109082 -496.156898  35.590 -1647.824829 -1656.462490 -1665.945406 -1534.114550
100504  gdb_100505              CC(CO)C(=O)C(C)=O       3.09594    0.925230    0.814700   1.1579   72.56 -0.2397 -0.0855  0.1543  1459.6333  0.154972 -460.192683 -460.181787 -460.180843 -460.229857  37.348 -1829.555200 -1839.604129 -1850.273037 -1703.115274
100505  gdb_100506              CC(CO)C(=O)C(N)=N       3.09922    0.954640    0.831950   2.0585   74.17 -0.2484 -0.0531  0.1953  1421.5559  0.157368 -456.366589 -456.356068 -456.355124 -456.402508  37.563 -1777.807671 -1788.091288 -1798.760196 -1650.220031
100506  gdb_100507              CC(CO)C(=O)C(N)=O       3.12819    0.959310    0.825070   2.2444   69.12 -0.2401 -0.0643  0.1758  1403.7472  0.145207 -476.268767 -476.258344 -476.257399 -476.304679  36.635 -1728.694424 -1738.150984 -1748.226269 -1607.839955
100507  gdb_100508              CCC(C)C(=O)C(C)=O       3.01838    0.929190    0.817470   0.3815   79.70 -0.2357 -0.0805  0.1552  1519.4468  0.178290 -424.270990 -424.259788 -424.258844 -424.308509  38.700 -2015.026780 -2026.661425 -2038.516325 -1875.688407
100508  gdb_100509              CCC(C)C(=O)C(N)=N       3.00741    0.945470    0.835110   1.8224   81.29 -0.2460 -0.0506  0.1954  1486.5698  0.180863 -420.445051 -420.434305 -420.433361 -420.481424  38.775 -1963.376515 -1975.296676 -1987.151576 -1822.958826
100509  gdb_100510              CCC(C)C(=O)C(N)=O       3.03396    0.951830    0.827090   1.1191   76.22 -0.2372 -0.0616  0.1756  1468.7211  0.168665 -440.347419 -440.336757 -440.335812 -440.383725  37.884 -1914.382494 -1925.466813 -1936.728090 -1780.660326
100510  gdb_100511              CCC(O)C(=O)C(C)=O       2.63018    1.072970    0.841400   1.8619   73.56 -0.2541 -0.0956  0.1586  1416.8433  0.154995 -460.198972 -460.188288 -460.187344 -460.235756  37.085 -1833.501604 -1843.683565 -1854.352473 -1706.816950
100511  gdb_100512              CCC(O)C(=O)C(N)=N       2.64782    1.085160    0.857830   3.7037   74.94 -0.2567 -0.0654  0.1914  1387.7074  0.157576 -456.373513 -456.363268 -456.362324 -456.408958  37.258 -1782.152543 -1792.609353 -1803.278261 -1654.267464
100512  gdb_100513              CCC(O)C(=O)C(N)=O       2.64082    1.103630    0.852290   2.8415   70.14 -0.2550 -0.0771  0.1778  1366.7883  0.145312 -476.275101 -476.264919 -476.263974 -476.310682  36.352 -1732.669066 -1742.276856 -1752.352140 -1611.606892
100513  gdb_100514              CCN(C)C(=N)C(=O)C       2.74296    1.091890    0.909990   2.0526   82.50 -0.2185 -0.0405  0.1781  1387.9478  0.179748 -420.425304 -420.414066 -420.413122 -420.463297  38.498 -1950.985094 -1962.596521 -1974.451421 -1811.583970
100514  gdb_100515      CCN(C)C(=[NH2+])C([O-])=O       2.79118    1.135480    0.868800   8.9282   75.15 -0.2224 -0.0292  0.1932  1347.6602  0.157844 -456.381732 -456.371714 -456.370770 -456.417073  35.969 -1787.310039 -1797.909294 -1808.578202 -1659.359699
100515  gdb_100516              CCN(C)C(=O)C(=O)C       2.78061    1.119590    0.880720   2.2830   78.06 -0.2328 -0.0517  0.1810  1382.2388  0.167724 -440.332256 -440.321264 -440.320319 -440.369751  37.456 -1904.867575 -1915.744816 -1927.006093 -1771.891516
100516  gdb_100517              CCN(C)C(=O)C(=N)N       2.79309    1.155020    0.884230   0.8701   79.61 -0.2352 -0.0192  0.2160  1358.5590  0.170491 -436.504165 -436.493764 -436.492820 -436.540405  37.176 -1851.866910 -1863.114382 -1874.376286 -1717.743137
100517  gdb_100518              CCN(C)C(=O)C(=O)N       2.82541    1.148730    0.878190   0.8757   74.78 -0.2346 -0.0300  0.2046  1343.7411  0.158311 -456.409780 -456.399452 -456.398508 -456.446178  36.378 -1804.910412 -1815.315139 -1825.984047 -1677.623349
100518  gdb_100519      C[NH2+]C(C)C(=O)C([O-])=O       2.31140    1.254640    1.048600  11.8349   71.52 -0.1963 -0.0227  0.1736  1222.9602  0.146466 -476.216401 -476.206679 -476.205735 -476.251305  34.201 -1695.834287 -1705.730732 -1715.806644 -1574.347290
100519  gdb_100520              COC(C)C(=O)C(C)=O       2.16022    1.359340    0.947350   0.8074   73.76 -0.2363 -0.0770  0.1593  1299.3545  0.154211 -460.183561 -460.172590 -460.171646 -460.220675  37.208 -1823.831063 -1833.832929 -1844.501837 -1697.353487
100520  gdb_100521              COC(C)C(=O)C(N)=N       2.57819    1.124410    0.956130   2.9075   74.60 -0.2387 -0.0568  0.1819  1318.2618  0.156858 -456.358451 -456.347997 -456.347053 -456.394169  37.208 -1772.701002 -1783.026663 -1793.695571 -1644.987233
100521  gdb_100522              COC(C)C(=O)C(N)=O       3.06514    1.009310    0.865600   0.6232   69.98 -0.2402 -0.0647  0.1754  1379.0987  0.144488 -476.257736 -476.247295 -476.246351 -476.293863  36.302 -1721.772372 -1731.217637 -1741.293549 -1601.052818
100522  gdb_100523              NC(=N)C(=O)C(O)CO       2.12911    1.382800    0.890780   0.6311   67.36 -0.2435 -0.0708  0.1727  1263.3823  0.134904 -492.290666 -492.280996 -492.280052 -492.325592  35.330 -1593.832072 -1602.871967 -1612.354883 -1478.736254
100523  gdb_100524              NC(=O)C(=O)C(O)CO       2.10880    1.468250    0.914170   4.7614   63.46 -0.2535 -0.0906  0.1629  1216.7472  0.122575 -512.198685 -512.189272 -512.188328 -512.233370  34.067 -1548.384105 -1556.696717 -1565.586637 -1439.874621
100524  gdb_100525               CC(C)C(=O)C(C)CO       2.84469    0.857290    0.833620   1.2377   82.20 -0.2367 -0.0107  0.2260  1566.2659  0.202190 -425.451407 -425.439746 -425.438802 -425.489124  40.975 -2127.897452 -2141.021175 -2154.062067 -1975.312363
100525  gdb_100526               CC(C)C(=O)C(O)CO       2.63612    0.924220    0.850400   2.4808   75.70 -0.2559 -0.0337  0.2222  1489.3106  0.179633 -461.382941 -461.372146 -461.371202 -461.419662  38.575 -1948.601188 -1960.490601 -1972.345501 -1808.506038
100526  gdb_100527               CC(CO)C(=O)N(C)C       2.89838    0.947230    0.825020   2.0894   80.70 -0.2352  0.0330  0.2682  1498.1222  0.191565 -441.509390 -441.497851 -441.496907 -441.546694  39.809 -2015.678135 -2027.989234 -2040.437130 -1869.211259
100527  gdb_100528               CC(O)C(=O)C(C)CO       2.83911    0.875390    0.838250   2.4511   75.38 -0.2591 -0.0273  0.2319  1500.9431  0.178985 -461.379634 -461.368488 -461.367544 -461.417020  39.226 -1946.526015 -1958.195173 -1970.050073 -1806.848160
100528  gdb_100529               CC(O)C(=O)C(O)CO       2.72033    1.009320    0.810170   0.5461   68.89 -0.2653 -0.0498  0.2156  1415.6482  0.156397 -497.307215 -497.297018 -497.296074 -497.342747  36.962 -1764.749208 -1775.236139 -1785.905047 -1637.022889
100529  gdb_100530               CCC(C)C(=O)C(C)C       2.75065    0.866210    0.828870   2.3973   89.35 -0.2334 -0.0077  0.2257  1628.2556  0.225587 -389.529288 -389.517380 -389.516435 -389.567530  42.240 -2313.101713 -2327.848174 -2342.074431 -2147.731129
100530  gdb_100531               CCC(C)C(=O)C(C)O       2.56139    0.877550    0.874200   2.9314   82.63 -0.2570 -0.0242  0.2328  1552.3697  0.202452 -425.458269 -425.446921 -425.445977 -425.495812  40.475 -2132.203418 -2145.523552 -2158.564444 -1979.509143
100531  gdb_100532               CCC(C)C(=O)N(C)C       2.81687    0.935640    0.827670   3.2562   87.97 -0.2333  0.0350  0.2682  1565.5514  0.214830 -405.586546 -405.574679 -405.573735 -405.624917  41.091 -2200.427452 -2214.310461 -2227.944349 -2041.515190
100532  gdb_100533               CCC(O)C(=O)C(C)C       2.49868    0.951300    0.841850   2.7623   82.93 -0.2569 -0.0251  0.2317  1545.6101  0.202555 -425.459887 -425.448599 -425.447655 -425.497518  40.373 -2133.218728 -2146.576512 -2159.617404 -1980.579674
100533  gdb_100534               CCC(O)C(=O)C(C)O       2.55819    0.992170    0.824100   1.8832   76.04 -0.2726 -0.0390  0.2335  1481.4440  0.179088 -461.386484 -461.375699 -461.374755 -461.422876  38.895 -1950.824452 -1962.720140 -1974.575040 -1810.522852
100534  gdb_100535               CCC(O)C(=O)N(C)C       2.54810    1.068940    0.844490   4.1475   80.89 -0.2467  0.0218  0.2685  1464.4730  0.192059 -441.518582 -441.507531 -441.506586 -441.555012  39.101 -2021.446197 -2034.063521 -2046.510789 -1874.430879
100535  gdb_100536               CCN(C)C(=O)C(C)C       2.67672    1.013120    0.883200   3.3344   87.15 -0.2306  0.0328  0.2634  1497.0559  0.215199 -405.589494 -405.577870 -405.576926 -405.627108  40.927 -2202.277348 -2216.312842 -2229.946730 -2042.890062
100536  gdb_100537               CCN(C)C(=O)C(C)O       2.72745    1.061590    0.866190   4.2673   80.14 -0.2448  0.0224  0.2673  1436.4496  0.192033 -441.519903 -441.508929 -441.507985 -441.556383  39.154 -2022.275137 -2034.940778 -2047.388675 -1875.291194
100537  gdb_100538               CCN(C)C(=O)N(C)C       2.76501    1.128780    0.895460   3.0982   84.65 -0.2245  0.0530  0.2775  1417.7511  0.204023 -421.634627 -421.623247 -421.622303 -421.671191  39.915 -2081.994541 -2095.293967 -2108.334859 -1928.325744
100538  gdb_100539               CN(C)C(=O)C(O)CO       2.02754    1.335400    0.930380   3.5528   73.48 -0.2425  0.0171  0.2596  1317.5941  0.168938 -477.438502 -477.427730 -477.426786 -477.474946  37.703 -1834.862044 -1845.876709 -1857.138613 -1700.970449
100539  gdb_100540               COC(C)C(=O)C(C)C       2.00329    1.218850    1.014620   1.6330   82.43 -0.2302 -0.0196  0.2106  1371.5886  0.201939 -425.443232 -425.431707 -425.430762 -425.480436  40.560 -2122.767566 -2135.976630 -2149.016895 -1969.860565
100540  gdb_100541               COC(C)C(=O)C(C)O       2.35142    1.167540    0.860110   3.7053   75.88 -0.2602 -0.0286  0.2315  1404.5463  0.178292 -461.372823 -461.361778 -461.360834 -461.409584  38.998 -1942.252052 -1953.984587 -1965.839487 -1802.182003
100541  gdb_100542               COC(C)C(=O)N(C)C       2.36904    1.236030    0.878830   3.5021   81.11 -0.2335  0.0237  0.2572  1399.6813  0.190975 -441.500747 -441.489305 -441.488361 -441.537853  39.406 -2010.254574 -2022.626542 -2035.074438 -1863.663452
100542  gdb_100543               CC(CO)C(=O)C1CC1       3.71067    0.848750    0.778440   1.2178   80.17 -0.2407 -0.0115  0.2292  1538.1876  0.180559 -424.232921 -424.222589 -424.221645 -424.269137  36.935 -1991.138140 -2003.318717 -2015.173617 -1850.982123
100543  gdb_100544               CC(CO)C(=O)C1CN1       3.66184    0.845860    0.795200   1.8926   76.86 -0.2542 -0.0254  0.2288  1504.1708  0.169573 -440.272642 -440.262509 -440.261564 -440.308558  35.809 -1867.459254 -1878.875525 -1890.136802 -1733.492357
100544  gdb_100545               CC(CO)C(=O)C1CO1       2.94888    1.012440    0.860980   0.8980   71.94 -0.2486 -0.0293  0.2193  1374.6413  0.156535 -460.145061 -460.135082 -460.134138 -460.180627  35.286 -1799.671967 -1810.296322 -1820.965230 -1672.223006
100545  gdb_100546               CC(CO)C(=O)N1CC1       2.87577    0.968010    0.877310   2.1897   77.09 -0.2458  0.0020  0.2478  1419.1863  0.168983 -440.278790 -440.268497 -440.267553 -440.315597  35.948 -1871.317179 -1882.633049 -1893.894953 -1737.909393
100546  gdb_100547               CCC(C)C(=O)C1CC1       3.58402    0.845130    0.779150   2.4716   87.43 -0.2376 -0.0089  0.2287  1605.8695  0.203998 -388.310694 -388.300139 -388.299195 -388.347192  38.180 -2176.274631 -2190.093006 -2203.133898 -2023.180632
100547  gdb_100548               CCC(C)C(=O)C1CN1       3.70459    0.862620    0.774240   2.4899   83.78 -0.2531 -0.0230  0.2300  1567.5597  0.192940 -404.350765 -404.340400 -404.339455 -404.386982  37.088 -2052.815372 -2065.863794 -2078.311063 -1905.922418
100548  gdb_100549               CCC(C)C(=O)C1CO1       2.57351    1.008220    0.924800   1.8710   79.19 -0.2447 -0.0258  0.2189  1415.4160  0.179830 -424.225956 -424.215639 -424.214694 -424.262090  36.613 -1986.767540 -1998.957530 -2010.811802 -1846.560067
100549  gdb_100550               CCC(C)C(=O)N1CC1       2.74288    0.985780    0.871950   2.7622   84.23 -0.2421  0.0063  0.2484  1476.1986  0.192427 -404.357327 -404.346837 -404.345893 -404.393981  37.203 -2056.933086 -2069.903070 -2082.350966 -1910.314354
100550  gdb_100551               CCC(O)C(=O)C1CC1       3.07321    0.946860    0.799010   3.1551   81.06 -0.2594 -0.0246  0.2348  1508.7056  0.180905 -424.241798 -424.231856 -424.230912 -424.277363  36.346 -1996.708538 -2009.133843 -2020.988743 -1856.144012
100551  gdb_100552               CCC(O)C(=O)C1CN1       3.21465    0.927220    0.801400   1.6445   77.92 -0.2634 -0.0384  0.2250  1488.9978  0.169786 -440.280233 -440.270426 -440.269482 -440.315661  35.358 -1872.222675 -1883.843514 -1895.105418 -1737.949554
100552  gdb_100553               CCC(O)C(=O)C1CO1       2.22587    1.277030    0.902290   2.6456   72.70 -0.2670 -0.0435  0.2235  1317.3490  0.156724 -460.152932 -460.143258 -460.142314 -460.187986  34.819 -1804.611090 -1815.426835 -1826.095743 -1676.840845
100553  gdb_100554               CCC(O)C(=O)N1CC1       2.70461    1.123840    0.843310   3.6933   77.23 -0.2564 -0.0096  0.2468  1395.6314  0.169369 -440.284832 -440.274984 -440.274040 -440.320599  35.384 -1875.108589 -1886.703700 -1897.965604 -1741.048193
100554  gdb_100555               CCN(C)C(=O)C1CC1       3.18362    0.997020    0.865350   3.3262   85.32 -0.2303  0.0305  0.2608  1454.4213  0.193295 -404.370217 -404.359721 -404.358777 -404.407565  36.997 -2065.021677 -2077.987896 -2090.435792 -1918.838436
100555  gdb_100556               CCN(C)C(=O)C1CN1       3.39207    0.980800    0.851210   3.8386   81.78 -0.2417  0.0169  0.2586  1439.9275  0.182452 -420.411490 -420.401302 -420.400358 -420.447855  35.828 -1942.316685 -1954.586996 -1966.441896 -1801.893976
100556  gdb_100557               CCN(C)C(=O)C1CO1       2.96954    1.080070    0.923080   2.6374   76.99 -0.2382  0.0123  0.2504  1351.2986  0.169059 -440.284391 -440.274113 -440.273169 -440.321120  35.475 -1874.831857 -1886.157140 -1897.419044 -1741.375126
100557  gdb_100558               CCN(C)C(=O)N1CC1       3.26700    1.090700    0.898760   2.8235   81.43 -0.2324  0.0420  0.2743  1370.7144  0.181718 -420.414610 -420.404406 -420.403462 -420.450651  35.978 -1944.274513 -1956.534784 -1968.389684 -1803.648491
100558  gdb_100559               COC(C)C(=O)C1CC1       2.76537    1.043390    0.839740   2.4049   81.16 -0.2404 -0.0151  0.2253  1455.2922  0.179962 -424.225274 -424.214937 -424.213993 -424.262330  36.569 -1986.339579 -1998.517019 -2010.371919 -1846.710669
100559  gdb_100560               COC(C)C(=O)C1CN1       3.74451    0.906460    0.810530   3.3577   77.51 -0.2522 -0.0246  0.2276  1476.7679  0.168746 -440.260444 -440.250283 -440.249339 -440.296531  35.510 -1859.804899 -1871.203600 -1882.465504 -1725.945307
100560  gdb_100561               COC(C)C(=O)C1CO1       2.45685    1.156600    1.052210   2.6409   72.57 -0.2401 -0.0328  0.2073  1260.8860  0.155826 -460.139005 -460.129021 -460.128077 -460.174427  34.989 -1795.871772 -1806.492989 -1817.161898 -1668.332450
100561  gdb_100562               COC(C)C(=O)N1CC1       2.72167    1.103050    0.983400   3.4354   77.53 -0.2398 -0.0005  0.2392  1321.2836  0.168495 -440.269249 -440.259089 -440.258145 -440.305197  35.562 -1865.330116 -1876.729444 -1887.991348 -1731.383300
100562  gdb_100563               OCC(O)C(=O)C1CC1       3.25134    0.938000    0.801330   2.9154   73.80 -0.2556 -0.0334  0.2222  1446.0396  0.157979 -460.164936 -460.155465 -460.154521 -460.200118  34.539 -1812.143708 -1823.086837 -1833.755746 -1684.453784
100563  gdb_100564               OCC(O)C(=O)C1CN1       2.33805    1.214420    0.889590   2.3248   70.32 -0.2612 -0.0387  0.2225  1307.7680  0.146712 -476.201181 -476.191802 -476.190858 -476.235946  33.857 -1686.283600 -1696.395280 -1706.471192 -1564.709379
100564  gdb_100565               OCC(O)C(=O)C1CO1       2.32955    1.267600    0.914330   2.8027   65.49 -0.2612 -0.0522  0.2090  1254.4217  0.133769 -496.075974 -496.066790 -496.065846 -496.110579  32.997 -1619.986020 -1629.331511 -1638.814427 -1505.048961
100565  gdb_100566               OCC(O)C(=O)N1CC1       2.95265    1.035080    0.857550   3.4674   70.41 -0.2538 -0.0140  0.2398  1358.0952  0.146526 -476.210586 -476.201229 -476.200285 -476.245540  33.571 -1692.185323 -1702.310808 -1712.386720 -1570.729701
100566  gdb_100567                CC(CO)C(=O)CC#C       3.15813    0.905540    0.779950   1.2840   77.42 -0.2430 -0.0238  0.2192  1477.5260  0.155084 -423.002977 -422.992225 -422.991280 -423.039742  37.771 -1847.188831 -1857.328749 -1867.997029 -1720.748277
100567  gdb_100568                CC(CO)C(=O)CC#N       3.17585    0.908430    0.778880   3.9074   72.68 -0.2683 -0.0437  0.2246  1450.0196  0.144784 -439.109700 -439.099324 -439.098380 -439.146350  35.673 -1765.554302 -1775.040983 -1785.116895 -1645.418959
100568  gdb_100569                CCC(C)C(=O)CC#C       2.35328    0.995580    0.845690   2.1465   84.56 -0.2404 -0.0192  0.2212  1486.8651  0.178484 -387.083000 -387.071954 -387.071010 -387.120477  39.060 -2033.737216 -2045.470380 -2057.325280 -1894.628511
100569  gdb_100570                CCC(C)C(=O)CC#N       2.36238    1.017820    0.838840   2.1458   79.81 -0.2637 -0.0365  0.2272  1455.8298  0.168083 -403.189948 -403.179244 -403.178300 -403.227289  37.052 -1952.243877 -1963.302469 -1974.564373 -1819.427205
100570  gdb_100571                CCC(O)C(=O)CC#C       1.90440    1.267190    0.873580   2.5195   77.54 -0.2614 -0.0335  0.2279  1372.9998  0.155326 -423.013029 -423.002647 -423.001703 -423.049042  37.291 -1853.496551 -1863.868647 -1874.537555 -1726.584111
100571  gdb_100572                CCC(O)C(=O)CC#N       1.90801    1.283730    0.877790   2.5622   73.01 -0.2799 -0.0520  0.2279  1342.6651  0.144846 -439.118442 -439.108351 -439.107407 -439.154429  35.374 -1771.039986 -1780.705507 -1790.781419 -1650.488605
100572  gdb_100573                CCN(C)C(=O)CC#C       3.41402    0.898440    0.766430   3.7894   82.89 -0.2379  0.0282  0.2661  1531.1195  0.167634 -403.142046 -403.131105 -403.130160 -403.179754  37.942 -1922.184941 -1933.094813 -1944.356089 -1789.598565
100573  gdb_100574                CCN(C)C(=O)CC#N       3.45469    0.896780    0.759910   7.0490   78.12 -0.2545  0.0117  0.2661  1507.6442  0.157594 -419.249632 -419.239167 -419.238223 -419.286327  35.838 -1841.091953 -1851.411339 -1862.080247 -1714.247284
100574  gdb_100575                COC(C)C(=O)CC#C       3.17549    0.904790    0.734220   3.1486   79.03 -0.2452 -0.0187  0.2265  1548.7026  0.154104 -422.997973 -422.987171 -422.986227 -423.035062  37.596 -1844.048776 -1854.157318 -1864.826226 -1717.811535
100575  gdb_100576                COC(C)C(=O)CC#N       3.16911    0.908560    0.736750   6.5162   73.94 -0.2681 -0.0377  0.2304  1515.1117  0.143869 -439.105426 -439.095005 -439.094061 -439.142290  35.511 -1762.872329 -1772.330772 -1782.406684 -1642.871273
100576  gdb_100577                OCC(O)C(=O)CC#C       2.53339    1.043620    0.786590   2.6216   71.29 -0.2631 -0.0317  0.2315  1412.8839  0.131940 -458.933605 -458.923543 -458.922599 -458.969315  35.890 -1667.324043 -1676.119210 -1685.602126 -1553.336406
100577  gdb_100578                OCC(O)C(=O)CC#N       2.53112    1.053940    0.791860   5.3783   66.45 -0.2815 -0.0500  0.2315  1377.2964  0.121609 -475.039983 -475.030282 -475.029338 -475.075443  33.898 -1585.473025 -1593.605541 -1602.495461 -1477.705884
100578  gdb_100579                CC(CO)C(=N)NC=O       4.02920    0.794940    0.720380   3.2522   74.50 -0.2512 -0.0218  0.2295  1563.5250  0.158145 -456.373428 -456.363168 -456.362224 -456.409408  35.999 -1782.099205 -1792.546602 -1803.215510 -1654.549843
100579  gdb_100580                CC(CO)C(=O)CC=O       3.31673    0.837760    0.725350   2.2686   73.41 -0.2501 -0.0436  0.2065  1545.1412  0.155223 -460.183959 -460.173300 -460.172356 -460.221235  36.458 -1824.080812 -1834.278460 -1844.947369 -1697.704892
100580  gdb_100581                CC(CO)C(=O)NC=N       3.24894    0.783140    0.709100   1.1083   77.36 -0.2564 -0.0216  0.2348  1627.1283  0.158350 -456.379769 -456.369425 -456.368481 -456.416436  36.121 -1786.078239 -1796.472926 -1807.141834 -1658.959976
100581  gdb_100582                CC(CO)C(=O)NC=O       4.09416    0.786830    0.721010   4.4205   70.99 -0.2490 -0.0309  0.2180  1556.1473  0.145133 -476.266658 -476.256269 -476.255325 -476.303308  35.418 -1727.371007 -1736.848903 -1746.924815 -1606.979640
100582  gdb_100583                CC(CO)C(=O)OC=N       4.11623    0.780410    0.702720   1.9870   71.87 -0.2739 -0.0241  0.2498  1590.7126  0.144939 -476.251405 -476.241064 -476.240120 -476.287849  35.277 -1717.799612 -1727.307629 -1737.383541 -1597.278979
100583  gdb_100584                CCC(C)C(=N)NC=O       3.88252    0.789470    0.723050   4.4420   81.78 -0.2488 -0.0198  0.2290  1632.4927  0.181599 -420.450553 -420.440086 -420.439142 -420.486792  37.214 -1966.829069 -1978.924305 -1990.779205 -1826.327294
100584  gdb_100585                CCC(C)C(=O)CC=O       3.25457    0.837050    0.725970   2.2942   80.66 -0.2478 -0.0421  0.2057  1609.6707  0.178712 -424.262194 -424.251312 -424.250368 -424.299715  37.695 -2009.507211 -2021.342658 -2033.197558 -1870.170093
100585  gdb_100586                CCC(C)C(=O)NC=N       3.01443    0.807920    0.711740   1.7407   84.43 -0.2538 -0.0158  0.2380  1676.6221  0.181612 -420.458319 -420.447672 -420.446728 -420.495281  37.451 -1971.702304 -1983.684588 -1995.539488 -1831.654218
100586  gdb_100587                CCC(C)C(=O)NC=O       3.92862    0.778260    0.727820   5.4923   78.28 -0.2464 -0.0289  0.2176  1624.3779  0.168520 -440.344542 -440.333884 -440.332940 -440.382024  36.685 -1912.577151 -1923.663980 -1934.925884 -1779.592934
100587  gdb_100588                CCC(C)C(=O)OC=N       3.95960    0.776880    0.704600   1.1500   79.07 -0.2728 -0.0219  0.2510  1659.0908  0.168410 -440.329987 -440.319412 -440.318467 -440.366773  36.533 -1903.443757 -1914.582670 -1925.843946 -1770.022794
100588  gdb_100589                CCC(N)C(=O)NC=O       3.33310    0.850910    0.738440   4.6379   75.08 -0.2431 -0.0335  0.2096  1559.4152  0.157951 -456.390981 -456.380564 -456.379620 -456.427349  36.119 -1793.113870 -1803.462749 -1814.131657 -1665.807982
100589  gdb_100590                CCC(N)C(=O)OC=N       2.93489    0.889520    0.736520   1.7732   75.82 -0.2442 -0.0244  0.2198  1569.5720  0.157594 -456.372991 -456.362577 -456.361633 -456.409481  36.070 -1781.824983 -1792.175744 -1802.844652 -1654.595651
100590  gdb_100591                CCC(O)C(=N)NC=O       4.12391    0.829100    0.709080   3.6814   74.90 -0.2495 -0.0239  0.2257  1576.7758  0.158415 -456.380835 -456.370878 -456.369934 -456.416448  35.529 -1786.747164 -1797.384696 -1808.053604 -1658.967506
100591  gdb_100592                CCC(O)C(=O)CC=O       2.19545    1.082760    0.790460   1.3781   74.01 -0.2633 -0.0558  0.2075  1452.3403  0.155411 -460.191640 -460.181260 -460.180316 -460.228486  36.039 -1828.900708 -1839.273432 -1849.942340 -1702.254959
100592  gdb_100593                CCC(O)C(=O)NC=N       3.94041    0.797080    0.686580   1.8492   77.44 -0.2509 -0.0191  0.2318  1641.7682  0.158273 -456.386571 -456.376441 -456.375497 -456.422387  35.909 -1790.346555 -1800.875529 -1811.544437 -1662.694282
100593  gdb_100594                CCC(O)C(=O)NC=O       3.50800    0.860580    0.734100   4.8329   71.76 -0.2649 -0.0432  0.2217  1533.5202  0.145397 -476.273893 -476.263899 -476.262955 -476.309762  34.897 -1731.911035 -1741.636797 -1751.712709 -1611.029584
100594  gdb_100595                CCC(O)C(=O)OC=N       3.02885    0.897520    0.728380   1.3438   72.44 -0.2760 -0.0348  0.2412  1548.2501  0.144985 -476.256828 -476.246682 -476.245738 -476.292971  35.059 -1721.202594 -1730.832974 -1740.908886 -1600.493080
100595  gdb_100596                CCN(C)C(=O)CC=O       3.32309    0.843580    0.736580   5.0770   77.96 -0.2437 -0.0171  0.2266  1579.6740  0.167794 -440.323680 -440.312805 -440.311861 -440.361594  36.708 -1899.486058 -1910.436718 -1921.698622 -1766.772925
100596  gdb_100597                CCN(C)C(=O)NC=N       3.56545    0.867990    0.749250   3.1003   81.85 -0.2399  0.0089  0.2488  1560.9405  0.170400 -436.511818 -436.501202 -436.500258 -436.548734  36.586 -1856.669237 -1867.781794 -1879.043698 -1722.969659
100597  gdb_100598                CCN(C)C(=O)NC=O       3.23494    0.960210    0.802710   6.4259   76.09 -0.2451 -0.0054  0.2397  1454.8531  0.157565 -456.397866 -456.387347 -456.386403 -456.434799  35.711 -1797.434270 -1807.719142 -1818.388050 -1670.482924
100598  gdb_100599                CCN(C)C(=O)OC=N       3.57276    0.905650    0.775510   2.2691   77.14 -0.2506  0.0056  0.2562  1503.9435  0.157705 -456.388059 -456.377592 -456.376647 -456.424904  35.408 -1791.280289 -1801.597792 -1812.266072 -1664.273722
100599  gdb_100600                CNC(C)C(=O)OC=N       4.06566    0.786760    0.727810   1.4531   76.09 -0.2251 -0.0243  0.2008  1607.8048  0.157120 -456.364747 -456.354321 -456.353377 -456.401286  35.890 -1776.651799 -1786.995030 -1797.663938 -1649.453215
100600  gdb_100601                COC(C)C(=N)NC=O       2.54333    1.053710    0.925930   3.8925   74.73 -0.2495 -0.0238  0.2257  1355.2624  0.157907 -456.371357 -456.361241 -456.360296 -456.406999  35.386 -1780.799633 -1791.337392 -1802.005673 -1653.038174
100601  gdb_100602                COC(C)C(=O)CC=O       2.89585    0.873820    0.717020   4.6687   73.55 -0.2460 -0.0313  0.2147  1582.1329  0.153955 -460.176626 -460.165773 -460.164829 -460.214870  36.436 -1819.479288 -1829.555200 -1840.224108 -1693.710797
100602  gdb_100603                COC(C)C(=O)NC=N       2.24326    1.075830    0.878620   1.5651   76.96 -0.2485 -0.0192  0.2294  1409.7999  0.157948 -456.376470 -456.366277 -456.365333 -456.412225  35.612 -1784.008087 -1794.497527 -1805.166435 -1656.317536
100603  gdb_100604                COC(C)C(=O)NC=O       2.54576    1.057880    0.891610   5.1709   71.20 -0.2445 -0.0331  0.2114  1361.4174  0.145098 -476.263963 -476.253820 -476.252875 -476.299874  34.741 -1725.679870 -1735.312134 -1745.387418 -1604.824775
100604  gdb_100605                COC(C)C(=O)OC=N       2.48429    1.128550    0.817090   0.7292   72.38 -0.2579 -0.0304  0.2275  1402.1409  0.144322 -476.240824 -476.230465 -476.229521 -476.277629  35.015 -1711.159940 -1720.656661 -1730.732573 -1590.865837
100605  gdb_100606                NC(CO)C(=O)NC=O       3.59151    0.843250    0.736290   3.5756   67.94 -0.2531 -0.0415  0.2116  1496.5899  0.135345 -492.315976 -492.306215 -492.305271 -492.351630  33.996 -1609.714325 -1618.697116 -1628.180032 -1495.075333
100606  gdb_100607                NC(CO)C(=O)OC=N       3.09835    0.880840    0.732580   0.7933   68.91 -0.2429 -0.0313  0.2116  1511.6649  0.134625 -492.295489 -492.285550 -492.284606 -492.331231  34.440 -1596.858548 -1605.729643 -1615.212559 -1482.274777
100607  gdb_100608                OCC(O)C(=N)NC=O       3.76697    0.854080    0.770450   3.7174   67.66 -0.2526 -0.0243  0.2284  1454.0497  0.135757 -492.305561 -492.296170 -492.295226 -492.340581  33.542 -1603.178818 -1612.393788 -1621.876704 -1488.141986
100608  gdb_100609                OCC(O)C(=O)CC=O       2.49518    0.979250    0.750200   3.3050   66.16 -0.2553 -0.0435  0.2117  1457.8374  0.131888 -496.112471 -496.102404 -496.101460 -496.148844  34.740 -1642.888215 -1651.679617 -1661.162533 -1529.060593
100609  gdb_100610                OCC(O)C(=O)NC=N       2.36093    1.136380    0.791170   1.4994   69.85 -0.2633 -0.0258  0.2375  1386.4915  0.135554 -492.312105 -492.302673 -492.301729 -492.346746  33.833 -1607.285237 -1616.474479 -1625.957395 -1492.010579
100610  gdb_100611                OCC(O)C(=O)NC=O       2.49989    1.147890    0.812910   5.2889   64.08 -0.2600 -0.0398  0.2201  1332.6015  0.122836 -512.200292 -512.190985 -512.190041 -512.234962  32.864 -1549.392512 -1557.771640 -1566.661560 -1440.873616
100611  gdb_100612                OCC(O)C(=O)OC=N       3.24520    0.881820    0.728610   2.6768   65.35 -0.2685 -0.0418  0.2266  1489.8866  0.122052 -512.178884 -512.169255 -512.168311 -512.214433  33.257 -1535.958799 -1544.135869 -1553.025789 -1427.991483
100612  gdb_100613                CCN(C)C(=NC)C#N       2.19546    1.284540    0.903510   3.0668   86.65 -0.2262 -0.0350  0.1911  1362.3033  0.168778 -399.340972 -399.330013 -399.329069 -399.377716  37.467 -1886.137687 -1897.035636 -1908.297540 -1752.586201
100613  gdb_100614                CC(CO)C(C#C)C#C       2.09112    1.208290    0.805060   1.3750   83.31 -0.2616  0.0322  0.2939  1409.6786  0.154784 -385.812434 -385.801680 -385.800736 -385.848208  39.000 -1864.297236 -1874.436526 -1885.105434 -1737.490845
100614  gdb_100615                CC(CO)C(C#C)C#N       2.12273    1.209070    0.810090   3.0251   78.20 -0.2787  0.0122  0.2909  1381.6881  0.144535 -401.919588 -401.909189 -401.908245 -401.955222  36.873 -1782.933164 -1792.406040 -1802.481952 -1662.416296
100615  gdb_100616                CCC(C)C(C#C)C#C       2.06099    1.199030    0.801860   0.6111   90.65 -0.2600  0.0335  0.2934  1470.5696  0.178339 -349.891191 -349.880260 -349.879316 -349.927170  40.201 -2050.051195 -2061.857150 -2073.712050 -1910.258505
100616  gdb_100617                CCC(C)C(C#C)C#N       2.06155    1.207280    0.804600   3.9167   85.40 -0.2843  0.0135  0.2979  1442.7965  0.168043 -365.998743 -365.988149 -365.987205 -366.034656  38.098 -1968.936872 -1980.065116 -1991.327020 -1835.480140
100617  gdb_100618                CCC(C)C(C#N)C#N       2.08609    1.209940    0.809090   4.6830   80.41 -0.3327 -0.0086  0.3241  1415.3659  0.157751 -382.102684 -382.092457 -382.091512 -382.138321  36.077 -1885.556613 -1896.025974 -1906.694254 -1758.304063
100618  gdb_100619                CCC(O)C(C#C)C#C       2.10309    1.211950    0.810270   1.5348   83.59 -0.2549  0.0327  0.2876  1423.7912  0.154565 -385.816739 -385.806004 -385.805060 -385.852560  39.050 -1866.998662 -1877.149875 -1887.818783 -1740.221764
100619  gdb_100620                CCC(O)C(C#C)C#N       2.29888    1.129680    0.897320   2.9828   78.26 -0.2769  0.0094  0.2863  1358.6277  0.144446 -401.925236 -401.914926 -401.913982 -401.960777  36.743 -1786.477335 -1796.006059 -1806.081971 -1665.902108
100620  gdb_100621                CCN(C)C(C#C)C#N       2.23549    1.168060    0.913790   3.2061   82.39 -0.2409  0.0037  0.2447  1355.6605  0.156419 -382.026624 -382.016178 -382.015234 -382.062256  37.142 -1837.828279 -1848.160215 -1858.829123 -1710.572591
100621  gdb_100622                CCN(C)C(C#N)C#N       2.15542    1.281590    0.852070   4.8327   77.81 -0.2591 -0.0243  0.2348  1345.6467  0.145691 -398.125465 -398.115368 -398.114424 -398.161117  35.176 -1751.247725 -1760.909481 -1770.985393 -1630.381961
100622  gdb_100623                COC(C)C(C#C)C#C       2.07249    1.312740    0.850640   1.3724   83.58 -0.2515  0.0343  0.2858  1370.3178  0.154064 -385.806862 -385.795998 -385.795054 -385.843248  38.698 -1860.800756 -1870.871020 -1881.539928 -1734.378400
100623  gdb_100624                COC(C)C(C#C)C#N       2.07179    1.321310    0.852440   3.8016   78.48 -0.2699  0.0139  0.2838  1344.2523  0.143799 -401.913663 -401.903172 -401.902227 -401.949810  36.600 -1779.215173 -1788.630318 -1798.705603 -1659.020217
100624  gdb_100625                NC(CO)C(C#C)C#N       2.12657    1.222230    0.813160   5.0111   75.15 -0.2666  0.0047  0.2712  1354.9226  0.134443 -417.968440 -417.958565 -417.957621 -418.003479  35.670 -1664.984062 -1673.896573 -1683.379489 -1550.471200
100625  gdb_100626        NC(C[NH3+])[C-](C#N)C#N       1.70400    0.968310    0.635160   6.8675   82.21 -0.2678 -0.0819  0.1860  1707.5187  0.132603 -414.189090 -414.177113 -414.176169 -414.227809  39.390 -1642.568813 -1650.161672 -1659.644588 -1530.004994
100626  gdb_100627        [NH3+]CC(O)[C-](C#N)C#N       2.28648    1.138340    0.881610  14.3284   79.57 -0.1725 -0.0246  0.1479  1312.4397  0.124236 -434.023921 -434.014510 -434.013566 -434.058834  33.472 -1551.194718 -1559.509212 -1568.399132 -1442.980163
100627  gdb_100628                OCC(O)C(C#C)C#C       2.13576    1.220960    0.811540   1.9236   76.12 -0.2600  0.0255  0.2854  1363.1331  0.131744 -421.738750 -421.728555 -421.727611 -421.774054  37.135 -1681.726630 -1690.438965 -1699.921881 -1567.740248
100628  gdb_100629                OCC(O)C(C#C)C#N       1.96443    1.217510    1.053030   3.7346   70.78 -0.2706  0.0084  0.2790  1234.9781  0.121304 -437.846148 -437.836215 -437.835270 -437.881246  35.325 -1600.515670 -1608.503232 -1617.392525 -1492.777395
100629  gdb_100630               CC(C)(C#C)C(O)CO       2.48013    1.088200    0.957430   2.3122   80.29 -0.2553  0.0515  0.3069  1341.8602  0.178689 -424.185649 -424.174762 -424.173818 -424.221012  40.740 -1961.474535 -1973.306845 -1985.161745 -1820.783252
100630  gdb_100631               CC(C)(C#N)C(O)CO       2.49353    1.092430    0.961200   4.0361   75.09 -0.2732  0.0337  0.3070  1315.5447  0.168460 -440.293910 -440.283361 -440.282417 -440.329153  38.669 -1880.805115 -1891.960343 -1903.222247 -1746.415905
100631  gdb_100632               CC(CO)C(C)(C)C#C       2.40753    1.075350    0.940490   1.7613   87.49 -0.2584  0.0588  0.3172  1392.3805  0.201637 -388.256642 -388.245140 -388.244196 -388.292890  42.612 -2142.356514 -2155.580639 -2168.621531 -1989.105639
100632  gdb_100633               CC(CO)C(C)(C)C#N       2.41741    1.084850    0.945090   4.9934   82.07 -0.2776  0.0418  0.3193  1363.1145  0.191463 -404.366261 -404.355107 -404.354162 -404.402262  40.502 -2062.539252 -2075.092569 -2087.539838 -1915.510756
100633  gdb_100634               CC(CO)C(C)(N)C#N       2.48337    1.089560    0.948070   3.9872   78.86 -0.2641  0.0334  0.2975  1338.0511  0.180657 -420.412999 -420.402001 -420.401057 -420.448741  40.005 -1943.263596 -1955.025625 -1966.880525 -1802.449949
100634  gdb_100635               CC(CO)C(C)(O)C#C       2.51676    1.091390    0.944750   0.3327   80.38 -0.2615  0.0358  0.2973  1344.1041  0.177917 -424.185555 -424.174314 -424.173370 -424.221315  41.429 -1961.415549 -1973.025720 -1984.880620 -1820.973387
100635  gdb_100636               CC(CO)C(C)(O)C#N       2.51944    1.098910    0.949390   4.0355   75.18 -0.2772  0.0178  0.2950  1316.6137  0.167588 -440.292990 -440.282097 -440.281153 -440.328649  39.343 -1880.227807 -1891.167171 -1902.429075 -1746.099641
100636  gdb_100637               CC(N)(C#N)C(N)CO       2.47516    1.108940    0.959560   2.0865   75.49 -0.2582  0.0233  0.2815  1306.3613  0.170376 -436.463341 -436.452823 -436.451879 -436.498382  38.950 -1826.249483 -1837.423536 -1848.685440 -1691.373326
100637  gdb_100638               CC(N)(C#N)C(O)CO       2.60151    1.094540    0.967530   4.0454   72.08 -0.2713  0.0300  0.3013  1287.7272  0.157593 -456.342175 -456.331762 -456.330817 -456.377199  38.144 -1762.487666 -1772.839054 -1783.507335 -1634.338405
100638  gdb_100639               CC(O)(C#C)C(O)CO       2.16524    1.232480    1.100960   2.7465   73.43 -0.2540  0.0394  0.2934  1226.2045  0.154952 -460.109445 -460.098848 -460.097904 -460.144470  39.637 -1777.322606 -1787.559160 -1798.228068 -1649.534163
100639  gdb_100640               CC(O)(C#N)C(N)CO       2.15284    1.274700    0.976590   3.0546   71.90 -0.2471  0.0109  0.2580  1263.4650  0.156901 -456.340189 -456.329503 -456.328559 -456.375369  38.758 -1761.241433 -1771.421511 -1782.090419 -1633.190064
100640  gdb_100641               CC(O)(C#N)C(O)CO       2.60447    1.104750    0.977490   5.2435   68.45 -0.2816  0.0150  0.2966  1265.1322  0.144273 -476.220633 -476.210156 -476.209211 -476.255778  37.794 -1698.489905 -1707.912581 -1717.987865 -1577.154138
100641  gdb_100642               CCC(C)C(C)(C)C#C       2.37063    1.062630    0.937460   0.6082   94.74 -0.2571  0.0616  0.3187  1455.2159  0.225235 -352.335209 -352.323560 -352.322616 -352.371402  43.799 -2327.991247 -2342.900860 -2357.127744 -2161.590920
100642  gdb_100643               CCC(C)C(C)(C)C#N       2.37957    1.071260    0.941490   4.0260   89.26 -0.3073  0.0442  0.3515  1426.3667  0.215071 -368.445219 -368.433884 -368.432940 -368.481419  41.693 -2248.419340 -2262.636812 -2276.270700 -2088.400780
100643  gdb_100644               CCC(C)C(C)(N)C#N       2.41711    1.079110    0.950250   2.9138   86.15 -0.2641  0.0358  0.3000  1398.2907  0.204059 -384.492328 -384.481156 -384.480211 -384.528153  41.244 -2129.376490 -2142.807066 -2155.847330 -1975.499988
100644  gdb_100645               CCC(C)C(C)(O)C#C       2.40498    1.077750    0.953820   1.1061   87.67 -0.2617  0.0383  0.3000  1405.4477  0.201372 -388.264553 -388.253100 -388.252156 -388.300545  42.662 -2147.320738 -2160.575610 -2173.616502 -1993.909220
100645  gdb_100646               CCC(C)C(C)(O)C#N       2.41799    1.084590    0.956880   3.4368   82.35 -0.2942  0.0202  0.3143  1377.8110  0.191086 -404.372373 -404.361277 -404.360333 -404.408183  40.585 -2066.374587 -2078.964300 -2091.412196 -1919.226236
100646  gdb_100647               CCC(O)C(C)(C)C#C       2.43642    1.079560    0.954610   1.8692   87.75 -0.2518  0.0622  0.3140  1404.6127  0.201337 -388.262838 -388.251327 -388.250383 -388.298860  42.756 -2146.244560 -2159.463037 -2172.503929 -1992.851867
100647  gdb_100648               CCC(O)C(C)(C)C#N       2.45457    1.085030    0.958310   5.1981   82.40 -0.2807  0.0445  0.3252  1377.1594  0.191248 -404.372261 -404.361146 -404.360202 -404.408045  40.584 -2066.304306 -2078.882096 -2091.329992 -1919.139640
100648  gdb_100649               CCC(O)C(C)(N)C#N       2.47225    1.094740    0.961690   5.6360   78.90 -0.2532  0.0336  0.2868  1351.9559  0.180047 -420.414513 -420.403458 -420.402514 -420.450231  40.313 -1944.213645 -1955.939905 -1967.794805 -1803.384937
100649  gdb_100650               CCC(O)C(C)(O)C#C       2.48313    1.089680    0.966760   0.4155   80.71 -0.2504  0.0367  0.2870  1358.2649  0.177531 -424.190895 -424.179574 -424.178630 -424.226756  41.625 -1964.766447 -1976.326418 -1988.181318 -1824.387664
100650  gdb_100651               CCC(O)C(C)(O)C#N       2.50574    1.094430    0.968790   4.2240   75.51 -0.2757  0.0181  0.2938  1331.9520  0.167350 -440.297868 -440.286972 -440.286027 -440.333410  39.472 -1883.288796 -1894.226278 -1905.487554 -1749.087211
100651  gdb_100652               CCN(C)C(C)(C)C#N       2.42323    1.125640    1.001590   4.0747   86.58 -0.2242  0.0375  0.2617  1359.1558  0.203000 -384.473766 -384.462546 -384.461602 -384.510038  40.929 -2117.728668 -2131.129123 -2144.170015 -1964.132663
100652  gdb_100653               COC(C)C(C)(C)C#C       2.43341    1.137120    0.998500   1.0223   88.17 -0.2503  0.0565  0.3068  1356.7760  0.201158 -388.256215 -388.244736 -388.243792 -388.292261  42.219 -2142.088568 -2155.327125 -2168.368017 -1988.710935
100653  gdb_100654               COC(C)C(C)(C)C#N       2.43988    1.146350    1.003330   3.8100   82.78 -0.2677  0.0387  0.3064  1328.4046  0.190954 -404.365541 -404.354395 -404.353451 -404.401467  40.137 -2062.087445 -2074.645783 -2087.093679 -1915.011886
100654  gdb_100655               COC(C)C(C)(N)C#N       1.95412    1.434030    1.048400   4.9933   79.06 -0.2540  0.0390  0.2930  1264.5382  0.179698 -420.408051 -420.396970 -420.396026 -420.444068  39.804 -1940.158682 -1951.868627 -1963.723527 -1799.517599
100655  gdb_100656               COC(C)C(C)(O)C#C       2.08268    1.191210    1.162300   1.3674   80.81 -0.2502  0.0368  0.2871  1275.1293  0.176993 -424.182120 -424.170698 -424.169754 -424.218369  41.239 -1959.260056 -1970.756648 -1982.611548 -1819.124746
100656  gdb_100657               COC(C)C(C)(O)C#N       2.09346    1.202480    1.180150   4.0136   75.69 -0.2687  0.0195  0.2882  1245.2676  0.166828 -440.289213 -440.278218 -440.277274 -440.325180  39.098 -1877.857706 -1888.733064 -1899.994968 -1743.922812
100657  gdb_100658               CC(C)(C=O)C(O)CO       2.62705    1.052290    0.924010   1.7075   74.80 -0.2515 -0.0234  0.2280  1350.4555  0.178602 -461.367565 -461.356643 -461.355699 -461.403465  39.580 -1938.952609 -1950.762329 -1962.617229 -1798.342275
100658  gdb_100659               CC(CO)C(C)(C)C=O       2.38415    1.036520    0.948820   3.6139   81.83 -0.2447 -0.0196  0.2250  1394.4208  0.201781 -425.434153 -425.422737 -425.421793 -425.470659  41.313 -2117.070411 -2130.347874 -2143.388766 -1963.725410
100659  gdb_100660               CC(CO)C(C)(O)C=O       2.25391    1.130580    0.995590   2.4783   74.92 -0.2466 -0.0300  0.2166  1315.7868  0.177987 -461.365339 -461.354222 -461.353278 -461.401352  40.121 -1937.555774 -1949.243129 -1961.098029 -1797.016349
100660  gdb_100661               CC(O)(C=O)C(O)CO       2.31967    1.311510    1.069950   1.6915   67.57 -0.2570 -0.0384  0.2185  1187.6803  0.156031 -497.301595 -497.291537 -497.290593 -497.336203  37.317 -1761.222608 -1771.796762 -1782.465670 -1632.916470
100661  gdb_100662               CCC(C)C(C)(C)C=O       2.51725    1.025780    0.902150   2.6717   89.13 -0.2440 -0.0160  0.2280  1467.5462  0.225165 -389.514970 -389.503302 -389.502358 -389.551863  42.556 -2304.117039 -2319.014103 -2333.240987 -2137.899945
100662  gdb_100663               CCC(C)C(C)(O)C=O       2.40137    1.091760    0.938050   2.8301   82.00 -0.2468 -0.0237  0.2232  1397.0785  0.201282 -425.443244 -425.431758 -425.430814 -425.479564  41.642 -2122.775096 -2136.008633 -2149.049525 -1969.313377
100663  gdb_100664               CCC(O)C(C)(C)C=O       2.60279    1.042570    0.920350   3.1162   82.09 -0.2440 -0.0132  0.2308  1414.3758  0.201447 -425.445153 -425.433732 -425.432788 -425.481432  41.431 -2123.973010 -2137.247336 -2150.288228 -1970.485564
100664  gdb_100665               CCC(O)C(C)(O)C=O       2.14326    1.213180    1.112820   1.8740   74.93 -0.2491 -0.0385  0.2106  1272.2831  0.179111 -461.378967 -461.368409 -461.367465 -461.414097  38.951 -1946.107467 -1958.145600 -1970.000500 -1805.013951
100665  gdb_100666               COC(C)C(C)(C)C=O       2.57544    1.094250    0.958710   2.9554   82.74 -0.2480 -0.0205  0.2275  1369.5396  0.200955 -425.434672 -425.423137 -425.422192 -425.471466  41.030 -2117.396089 -2130.598878 -2143.639142 -1964.231809
100666  gdb_100667               COC(C)C(C)(O)C=O       1.94002    1.444700    1.100730   1.7579   75.30 -0.2415 -0.0242  0.2173  1238.2981  0.177635 -461.366797 -461.355663 -461.354718 -461.403378  39.520 -1938.470682 -1950.147370 -1962.001642 -1798.287682
100667  gdb_100668                CC(C)(CO)C(O)CO       2.83730    0.942770    0.863020   2.2775   77.42 -0.2544  0.0607  0.3151  1450.4218  0.202566 -462.552663 -462.541300 -462.540356 -462.588610  42.063 -2054.760650 -2068.070744 -2081.111636 -1900.808847
100668  gdb_100669                CC(CO)C(C)(C)CO       2.71629    0.936320    0.850980   0.7021   84.69 -0.2607  0.0717  0.3324  1502.2972  0.225737 -426.619388 -426.607544 -426.606600 -426.655636  43.838 -2232.964421 -2247.750416 -2261.977300 -2066.086560
100669  gdb_100670                CC(CO)C(C)(O)CO       2.89433    0.958270    0.858980   1.3649   77.80 -0.2562  0.0607  0.3169  1447.8090  0.202412 -462.553971 -462.542455 -462.541511 -462.590160  42.376 -2055.581432 -2068.795517 -2081.836409 -1901.781486
100670  gdb_100671                CC(O)(CO)C(O)CO       3.01486    0.950010    0.881720   2.1096   70.67 -0.2556  0.0580  0.3136  1397.9576  0.179477 -498.486852 -498.475933 -498.474989 -498.522295  40.471 -1877.130423 -1888.941397 -1900.796297 -1735.977293
100671  gdb_100672                CCC(C)(C)C(C)CO       2.64273    0.927590    0.844440   1.2675   91.82 -0.2612  0.0764  0.3376  1570.2790  0.249254 -390.694840 -390.682844 -390.681900 -390.731254  45.022 -2416.644463 -2433.112809 -2448.525685 -2236.755830
100672  gdb_100673                CCC(C)(C)C(C)OC       2.61262    0.991300    0.894850   1.0442   92.51 -0.2475  0.0770  0.3245  1529.0933  0.248365 -390.694954 -390.682763 -390.681819 -390.732051  44.793 -2416.715999 -2433.061981 -2448.474857 -2237.255955
100673  gdb_100674                CCC(C)(C)C(O)CO       2.75794    0.937070    0.856280   2.4308   84.48 -0.2531  0.0606  0.3138  1516.4595  0.226363 -426.628056 -426.616629 -426.615685 -426.663918  43.140 -2238.403669 -2253.451335 -2267.678219 -2071.283590
100674  gdb_100675                CCC(C)(O)C(C)CO       2.71019    0.940640    0.862050   0.3919   84.84 -0.2561  0.0685  0.3246  1517.3052  0.225441 -426.629750 -426.617900 -426.616955 -426.666195  43.908 -2239.466669 -2254.248899 -2268.475155 -2072.712428
100675  gdb_100676                CCC(C)(O)C(C)OC       2.30012    1.048690    0.980850   1.5092   85.42 -0.2482  0.0689  0.3171  1447.0097  0.224722 -426.626349 -426.614362 -426.613417 -426.663259  43.694 -2237.332511 -2252.028772 -2266.255029 -2070.870061
100676  gdb_100677                CCC(C)(O)C(O)CO       2.34272    1.153770    0.955720   3.4621   77.80 -0.2451  0.0495  0.2947  1363.7638  0.202459 -462.558907 -462.547592 -462.546648 -462.594828  42.176 -2058.678816 -2072.019030 -2085.059922 -1904.710698
100677  gdb_100678                CCC(C)C(C)(C)CC       2.56259    0.927050    0.844990   0.0186   98.95 -0.2881  0.0767  0.3649  1632.7353  0.272741 -354.772429 -354.760229 -354.759285 -354.809054  46.246 -2601.665492 -2619.783559 -2636.382427 -2408.794325
100678  gdb_100679                CCC(C)C(C)(C)CO       2.63606    0.935860    0.850490   1.3167   91.80 -0.2629  0.0732  0.3361  1565.3464  0.249177 -390.696892 -390.684824 -390.683880 -390.733456  45.071 -2417.932112 -2434.355277 -2449.768153 -2238.137605
100679  gdb_100680                CCC(C)C(C)(C)OC       2.64326    0.975440    0.881470   1.0641   92.50 -0.2450  0.0787  0.3237  1546.2414  0.248358 -390.694676 -390.682541 -390.681597 -390.731638  44.878 -2416.541552 -2432.922674 -2448.335550 -2236.996794
100680  gdb_100681                CCC(C)C(C)(O)CC       2.62725    0.941090    0.862160   1.2436   92.08 -0.2581  0.0674  0.3255  1579.3061  0.248777 -390.707602 -390.695498 -390.694554 -390.744377  45.191 -2424.652733 -2441.053308 -2456.466184 -2244.990631
100681  gdb_100682                CCC(C)C(C)(O)CO       2.71511    0.949480    0.871770   2.2790   84.88 -0.2528  0.0628  0.3156  1511.4852  0.225797 -426.632675 -426.620976 -426.620031 -426.668925  43.617 -2241.302133 -2256.179117 -2270.405373 -2074.425527
100682  gdb_100683                CCC(O)C(C)(C)CC       2.69897    0.933660    0.854150   1.3531   92.04 -0.2581  0.0692  0.3273  1582.3077  0.249041 -390.704637 -390.692605 -390.691661 -390.741214  45.104 -2422.792169 -2439.237925 -2454.650801 -2243.005820
100683  gdb_100684                CCC(O)C(C)(C)CO       2.77242    0.940450    0.861310   0.3042   84.83 -0.2569  0.0694  0.3263  1515.3323  0.225328 -426.629456 -426.617501 -426.616557 -426.666045  44.015 -2239.282182 -2253.998523 -2268.225407 -2072.618301
100684  gdb_100685                CCC(O)C(C)(C)OC       2.29743    1.090850    0.915120   1.6876   85.37 -0.2498  0.0673  0.3171  1467.0666  0.224851 -426.625327 -426.613396 -426.612452 -426.662098  43.691 -2236.691197 -2251.422598 -2265.649482 -2070.141523
100685  gdb_100686                CCC(O)C(C)(O)CC       2.77245    0.943080    0.868780   0.2196   85.00 -0.2461  0.0662  0.3123  1532.0097  0.225211 -426.637221 -426.625359 -426.624415 -426.673617  44.024 -2244.154789 -2258.929489 -2273.156373 -2077.369800
100686  gdb_100687                CCC(O)C(C)(O)CO       2.85877    0.951790    0.881890   1.4501   77.81 -0.2550  0.0623  0.3173  1462.4880  0.202094 -462.562742 -462.551238 -462.550294 -462.598801  42.468 -2061.085313 -2074.306928 -2087.347820 -1907.203791
100687  gdb_100688                COC(C)(C)C(C)CO       2.68457    0.980420    0.886060   2.3094   85.39 -0.2465  0.0763  0.3228  1481.6591  0.224752 -426.615968 -426.603984 -426.603040 -426.652847  43.707 -2230.818340 -2245.516484 -2259.743368 -2064.336438
100688  gdb_100689                COC(C)(C)C(O)CO       2.44018    1.080020    0.918550   1.3778   78.07 -0.2508  0.0650  0.3157  1403.7578  0.202118 -462.550082 -462.538738 -462.537794 -462.586172  41.702 -2053.141050 -2066.463066 -2079.503958 -1899.278980
100689  gdb_100690                COC(C)C(C)(C)CO       2.67134    1.002350    0.902100   2.2211   85.47 -0.2486  0.0720  0.3206  1462.8896  0.224715 -426.617870 -426.605804 -426.604860 -426.654846  43.646 -2232.011862 -2246.658550 -2260.885434 -2065.590828
100690  gdb_100691                COC(C)C(C)(C)OC       2.67313    1.046010    0.938490   0.2331   85.92 -0.2472  0.0828  0.3300  1443.4697  0.224128 -426.615739 -426.603632 -426.602688 -426.653083  43.409 -2230.674641 -2245.295600 -2259.522485 -2064.484530
100691  gdb_100692                COC(C)C(C)(O)CO       2.43998    1.056750    0.984500   1.6835   78.30 -0.2495  0.0648  0.3143  1382.8996  0.201734 -462.551756 -462.540192 -462.539248 -462.588160  42.064 -2054.191500 -2067.375464 -2080.416356 -1900.526468
100692  gdb_100693                 CC#CC(C)C(C)CO       2.97899    0.758370    0.638760   1.2289   91.45 -0.2408  0.0614  0.3023  1820.1015  0.202236 -388.270051 -388.258077 -388.257133 -388.308749  41.650 -2150.770782 -2163.698723 -2176.739615 -1999.057304
100693  gdb_100694                 CC#CC(C)C(O)CO       2.95322    0.795310    0.654090   3.1218   84.28 -0.2510  0.0470  0.2980  1742.5041  0.179417 -424.202868 -424.191508 -424.190564 -424.240442  39.798 -1972.279612 -1983.815110 -1995.670010 -1832.975752
100694  gdb_100695                 CC#CC(O)C(C)CO       3.10728    0.757250    0.644740   0.8148   84.18 -0.2494  0.0379  0.2873  1774.1265  0.178572 -424.196007 -424.184226 -424.183282 -424.234514  40.503 -1967.974273 -1979.245590 -1991.100490 -1829.255878
100695  gdb_100696                 CC#CC(O)C(O)CO       3.23338    0.767740    0.651400   0.9963   77.33 -0.2466  0.0358  0.2824  1724.8104  0.155320 -460.122286 -460.110891 -460.109947 -460.161204  38.912 -1785.380449 -1795.116251 -1805.785159 -1660.034899
100696  gdb_100697                 CCC(C)C(C)C#CC       2.94134    0.754370    0.637160   0.1821   98.79 -0.2399  0.0630  0.3029  1889.3550  0.225753 -352.348439 -352.336273 -352.335328 -352.387542  42.840 -2336.293191 -2350.878382 -2365.104639 -2171.718915
100697  gdb_100698                 CCC(C)C(O)C#CC       3.05968    0.753420    0.645010   1.8663   91.59 -0.2478  0.0402  0.2880  1841.3470  0.202069 -388.274341 -388.262374 -388.261430 -388.313099  41.705 -2153.462796 -2166.395129 -2179.436021 -2001.786968
100698  gdb_100699                 CCC(O)C(C)C#CC       2.99834    0.770420    0.645570   1.2867   91.75 -0.2387  0.0585  0.2972  1834.3969  0.201836 -388.275192 -388.263105 -388.262161 -388.314144  41.861 -2153.996806 -2166.853838 -2179.894730 -2002.442715
100699  gdb_100700                 CCC(O)C(O)C#CC       3.13011    0.765930    0.651530   0.8889   84.63 -0.2418  0.0372  0.2790  1790.5019  0.178213 -424.199836 -424.187966 -424.187021 -424.240285  40.648 -1970.377005 -1981.592473 -1993.446746 -1832.877233
100700  gdb_100701                 COC(C)C(C)C#CC       3.11116    0.780630    0.662900   1.1514   91.94 -0.2398  0.0622  0.3020  1790.2155  0.201683 -388.268116 -388.256111 -388.255167 -388.306774  41.310 -2149.556552 -2162.465040 -2175.505932 -1997.817974
100701  gdb_100702                 COC(C)C(O)C#CC       2.31156    0.932630    0.766740   2.4427   83.93 -0.2450  0.0478  0.2928  1613.3470  0.178374 -424.191514 -424.179843 -424.178898 -424.230677  39.746 -1965.154875 -1976.495218 -1988.349490 -1826.848126
100702  gdb_100703               CC(=O)C(O)C(O)CO       2.80809    1.024630    0.807580   2.6851   68.82 -0.2626 -0.0227  0.2399  1407.3735  0.155803 -497.311007 -497.300517 -497.299572 -497.347079  37.423 -1767.128722 -1777.431793 -1788.100073 -1639.741258
100703  gdb_100704       CC(C([NH3+])CN)C([O-])=O       2.80922    1.012610    0.788340   6.8157   75.22 -0.2442  0.0328  0.2770  1455.2723  0.183243 -457.576973 -457.566926 -457.565982 -457.612068  37.256 -1909.482904 -1921.841066 -1933.695966 -1768.007235
100704  gdb_100705       CC(C([NH3+])CO)C([O-])=O       2.83049    1.008420    0.784300   5.3130   71.53 -0.2488  0.0281  0.2769  1431.3376  0.170444 -477.455558 -477.445613 -477.444669 -477.490585  36.614 -1845.564837 -1857.098453 -1868.360357 -1710.784062
100705  gdb_100706       CC(C(O)C[NH3+])C([O-])=O       2.90109    1.024620    0.792940   6.9721   71.64 -0.2503  0.0284  0.2787  1428.3928  0.170519 -477.459009 -477.449072 -477.448128 -477.494206  36.586 -1847.730371 -1859.269006 -1870.530910 -1713.056272
100706  gdb_100707               CC(C(O)CO)C(C)=O       2.63069    1.005860    0.844050   4.1218   75.54 -0.2348 -0.0037  0.2312  1439.1691  0.178952 -461.380056 -461.368986 -461.368042 -461.416497  39.415 -1946.790824 -1958.507672 -1970.362572 -1806.519972
100707  gdb_100708               CC(C(O)CO)C(N)=O       2.85552    1.005140    0.781740   2.8181   71.74 -0.2444  0.0268  0.2712  1436.3826  0.169661 -477.452743 -477.442469 -477.441524 -477.488664  37.989 -1843.798400 -1855.125564 -1866.386841 -1709.578617
100708  gdb_100709       CC(C[NH3+])C(C)C([O-])=O       1.86470    1.429560    0.903400   6.4518   78.47 -0.2383  0.0387  0.2770  1351.2924  0.194261 -441.526249 -441.516139 -441.515195 -441.561340  37.768 -2026.257309 -2039.465118 -2051.913014 -1878.401756
100709  gdb_100710       CC(C[NH3+])C(O)C([O-])=O       3.01402    0.972770    0.875150  18.1183   75.49 -0.1590 -0.0477  0.1113  1380.2088  0.170291 -477.380233 -477.370144 -477.369200 -477.415924  36.159 -1798.297722 -1809.740976 -1821.002880 -1663.933612
100710  gdb_100711               CC(CO)C(C)C(C)=O       2.14633    1.091620    0.851360   2.2301   82.04 -0.2434 -0.0135  0.2298  1475.3634  0.202159 -425.450723 -425.439264 -425.438320 -425.487670  40.952 -2127.468236 -2140.718716 -2153.759608 -1974.399965
100711  gdb_100712               CC(CO)C(C)C(N)=O       2.11155    1.126950    0.874050   3.0046   78.54 -0.2454  0.0314  0.2767  1423.4064  0.191719 -441.523523 -441.512047 -441.511103 -441.560804  40.694 -2024.546719 -2036.897352 -2049.345248 -1878.065411
100712  gdb_100713       CC(CO)C([NH3+])C([O-])=O       2.89086    0.927630    0.831420   3.7933   70.79 -0.2529  0.0142  0.2670  1431.9909  0.169906 -477.451774 -477.441478 -477.440533 -477.487517  37.245 -1843.190343 -1854.503703 -1865.764980 -1708.858864
100713  gdb_100714               CC(CO)C(O)C(C)=O       2.77593    0.936600    0.854110   1.6843   75.14 -0.2582 -0.0288  0.2294  1445.8906  0.178738 -461.381636 -461.370555 -461.369611 -461.418235  39.273 -1947.782288 -1959.492234 -1971.347134 -1807.610583
100714  gdb_100715               CC(CO)C(O)C(N)=O       2.88883    0.932580    0.864310   2.8742   71.30 -0.2557  0.0158  0.2715  1412.0712  0.168563 -477.453829 -477.442936 -477.441992 -477.490196  38.885 -1844.479874 -1855.418611 -1866.680515 -1710.539961
100715  gdb_100716               CC(CO)N(C)C(C)=O       2.50624    1.049280    0.975170   2.9707   79.89 -0.2278  0.0391  0.2668  1377.4221  0.191621 -441.512870 -441.501594 -441.500650 -441.550008  39.752 -2017.861866 -2030.338000 -2042.785896 -1871.290824
100716  gdb_100717               CC(CO)N(C)C(N)=O       2.61642    1.060000    0.954550   3.5224   76.06 -0.2250  0.0607  0.2858  1348.2387  0.181213 -457.575709 -457.564721 -457.563777 -457.612351  39.224 -1908.689733 -1920.457409 -1932.312309 -1768.184820
100717  gdb_100718               CCC(C)C(C)C(C)=O       2.69783    0.923440    0.813530   2.4452   89.43 -0.2375 -0.0078  0.2297  1589.3104  0.225538 -389.526905 -389.515156 -389.514212 -389.564283  42.266 -2311.606359 -2326.452594 -2340.679479 -2145.693607
100718  gdb_100719               CCC(C)C(C)C(N)=O       2.66936    0.945010    0.830400   3.2579   85.97 -0.2399  0.0368  0.2767  1537.5885  0.215165 -405.599610 -405.587890 -405.586946 -405.637107  41.976 -2208.625230 -2222.600482 -2236.234371 -2049.164525
100719  gdb_100720       CCC(C)C([NH3+])C([O-])=O       2.79243    0.973190    0.774450   4.9270   78.43 -0.2505  0.0150  0.2655  1518.6170  0.193431 -441.526678 -441.516212 -441.515268 -441.562664  38.443 -2026.526510 -2039.510927 -2051.958823 -1879.232578
100720  gdb_100721               CCC(C)C(O)C(C)=O       2.10929    1.088770    0.948890   2.7269   82.15 -0.2625 -0.0256  0.2370  1429.4051  0.202213 -425.459268 -425.448035 -425.447091 -425.495899  40.443 -2132.830300 -2146.222597 -2159.263489 -1979.563737
100721  gdb_100722               CCC(C)C(O)C(N)=O       2.15222    1.093660    0.963300   3.8684   78.41 -0.2571  0.0185  0.2756  1394.4091  0.191959 -441.531414 -441.520300 -441.519356 -441.567973  40.138 -2029.498393 -2042.076183 -2054.524079 -1882.564023
100722  gdb_100723               CCC(C)N(C)C(C)=O       2.01289    1.147540    1.075270   3.3860   86.42 -0.2309  0.0370  0.2678  1381.8698  0.214821 -405.591052 -405.579490 -405.578546 -405.628165  41.141 -2203.255008 -2217.329407 -2230.963295 -2043.553340
100723  gdb_100724               CCC(C)N(C)C(N)=O       2.01893    1.214200    1.056970   3.5063   82.69 -0.2274  0.0620  0.2894  1342.2186  0.204402 -421.654510 -421.643240 -421.642295 -421.691311  40.563 -2094.471302 -2107.839754 -2120.880019 -1940.951225
100724  gdb_100725       CCC([NH3+])C(C)C([O-])=O       2.75562    1.009790    0.784440   6.3528   78.81 -0.2450  0.0318  0.2768  1493.8976  0.193710 -441.532616 -441.522376 -441.521432 -441.568016  37.986 -2030.252659 -2043.378892 -2055.826788 -1882.591006
100725  gdb_100726       CCC([NH3+])C(N)C([O-])=O       2.81754    1.012350    0.788190   5.3219   75.31 -0.2408  0.0276  0.2683  1468.8794  0.182752 -457.579442 -457.569162 -457.568218 -457.615016  37.572 -1911.032224 -1923.244176 -1935.099077 -1769.857132
100726  gdb_100727       CCC([NH3+])C(O)C([O-])=O       2.83884    1.029050    0.804030   5.2945   71.96 -0.2671  0.0172  0.2843  1434.2999  0.170313 -477.465441 -477.455694 -477.454750 -477.500200  36.204 -1851.766509 -1863.424371 -1874.686275 -1716.817561
100727  gdb_100728               CCC(O)C(C)C(C)=O       2.57486    0.988960    0.838320   3.5212   82.64 -0.2368 -0.0062  0.2306  1511.1032  0.201892 -425.455841 -425.444355 -425.443411 -425.492786  41.109 -2130.679827 -2143.913364 -2156.954256 -1977.610301
100728  gdb_100729               CCC(O)C(C)C(N)=O       2.74958    1.006460    0.785680   3.5235   79.08 -0.2365  0.0351  0.2716  1498.5082  0.192613 -441.530000 -441.519239 -441.518295 -441.566287  39.741 -2028.611095 -2041.410396 -2053.858292 -1881.506043
100729  gdb_100730       CCC(O)C([NH3+])C([O-])=O       2.55540    1.115990    0.825880   4.9141   71.30 -0.2528  0.0026  0.2554  1396.4801  0.170493 -477.458979 -477.449140 -477.448195 -477.494152  36.337 -1847.711546 -1859.311677 -1870.572954 -1713.022386
100730  gdb_100731               CCC(O)C(O)C(C)=O       2.69625    1.013660    0.806330   2.5767   76.28 -0.2560 -0.0245  0.2315  1476.8686  0.178789 -461.387218 -461.376351 -461.375407 -461.423582  39.103 -1951.285044 -1963.129276 -1974.984176 -1810.965874
100731  gdb_100732               CCC(O)C(O)C(N)=O       2.83810    1.022190    0.803850   3.3129   72.24 -0.2584  0.0211  0.2795  1441.5493  0.169346 -477.463924 -477.453715 -477.452771 -477.499201  37.839 -1850.814578 -1862.182531 -1873.444435 -1716.190679
100732  gdb_100733        CC[NH+](C)C(C)C([O-])=O       2.22021    1.167060    0.980550   4.8714   78.56 -0.2385  0.0178  0.2563  1350.2208  0.192380 -441.516372 -441.505756 -441.504811 -441.552278  38.316 -2020.059403 -2032.949692 -2045.396961 -1872.715269
100733  gdb_100734       C[NH2+]C(C)C(C)C([O-])=O       2.72750    1.006410    0.819520  14.7487   82.30 -0.1686 -0.0066  0.1620  1464.3525  0.192626 -441.457007 -441.446230 -441.445286 -441.493376  38.827 -1982.807331 -1995.596592 -2008.044488 -1835.753734
100734  gdb_100735       C[NH2+]C(C)C(N)C([O-])=O       2.62769    1.047490    0.847600   5.1269   75.50 -0.2402  0.0237  0.2640  1420.0804  0.182624 -457.570367 -457.560167 -457.559223 -457.605968  37.278 -1905.337580 -1917.599733 -1929.454633 -1764.179430
100735  gdb_100736       C[NH2+]C(C)C(O)C([O-])=O       2.40913    1.186700    0.927850   4.9471   72.04 -0.2470  0.0160  0.2630  1322.2288  0.169758 -477.450762 -477.440613 -477.439669 -477.486220  36.507 -1842.555304 -1853.960908 -1865.222812 -1708.044985
100736  gdb_100737               COC(C)C(C)C(C)=O       2.76475    0.977920    0.851700   1.5499   82.79 -0.2413 -0.0115  0.2298  1493.9437  0.201259 -425.446445 -425.434769 -425.433825 -425.484044  40.805 -2124.783752 -2137.898063 -2150.938955 -1972.124618
100737  gdb_100738               COC(C)C(C)C(N)=O       2.74252    0.997270    0.875240   2.5134   79.31 -0.2429  0.0332  0.2761  1440.9643  0.190933 -441.519179 -441.507528 -441.506584 -441.557226  40.480 -2021.820820 -2034.061638 -2046.509534 -1875.820184
100738  gdb_100739       COC(C)C([NH3+])C([O-])=O       2.09828    1.254290    1.134540   4.0652   71.03 -0.2481  0.0169  0.2650  1228.5111  0.169550 -477.449707 -477.439469 -477.438524 -477.485202  36.769 -1841.893282 -1853.243037 -1864.504314 -1707.406181
100739  gdb_100740               COC(C)C(O)C(C)=O       2.11617    1.263070    1.000320   3.5793   75.67 -0.2564 -0.0192  0.2372  1314.1073  0.178072 -461.375564 -461.364529 -461.363585 -461.412036  38.920 -1943.972054 -1955.710865 -1967.565765 -1803.720655
100740  gdb_100741               COC(C)C(O)C(N)=O       2.47962    1.169240    0.969030   4.1256   71.90 -0.2559  0.0231  0.2790  1299.6027  0.168862 -477.453353 -477.442945 -477.442001 -477.488868  37.781 -1844.181180 -1855.424259 -1866.686163 -1709.706629
100741  gdb_100742               NC(=O)C(O)C(O)CO       2.97550    1.031040    0.806070   3.5472   64.98 -0.2581  0.0244  0.2825  1372.4083  0.146264 -513.387713 -513.377830 -513.376886 -513.422662  36.382 -1666.658256 -1676.453044 -1686.528956 -1544.943473
100742  gdb_100743       [NH3+]C(C(O)CO)C([O-])=O       2.50805    1.184620    0.864110   4.1304   64.07 -0.2535  0.0087  0.2621  1298.0612  0.147450 -513.385462 -513.376063 -513.375118 -513.420012  34.683 -1665.245734 -1675.344236 -1685.419521 -1543.280574
100743  gdb_100744       NC(C([NH3+])CO)C([O-])=O       2.89343    1.023320    0.793670   5.5378   68.09 -0.2435  0.0260  0.2695  1398.0368  0.159447 -493.502848 -493.492807 -493.491862 -493.538057  36.255 -1726.635567 -1737.219761 -1747.888041 -1598.346372
100744  gdb_100745       [NH3+]C(CO)C(O)C([O-])=O       3.19788    0.964360    0.849150   5.4441   64.58 -0.2516  0.0134  0.2649  1357.6553  0.147030 -513.380745 -513.371005 -513.370061 -513.415888  35.075 -1662.285774 -1672.170295 -1682.246207 -1540.692727
100745  gdb_100746       NCC([NH3+])C(O)C([O-])=O       2.88982    1.032660    0.808150   5.3916   68.30 -0.2567  0.0181  0.2748  1395.6715  0.159891 -493.509277 -493.499714 -493.498770 -493.543741  35.470 -1730.669822 -1741.553966 -1752.222874 -1601.913133
100746  gdb_100747       [NH3+]CC(O)C(O)C([O-])=O       3.02057    1.038880    0.808470   5.4641   64.77 -0.2690  0.0117  0.2807  1372.6939  0.147184 -513.389812 -513.380332 -513.379388 -513.424472  34.886 -1667.975398 -1678.023072 -1688.098984 -1546.079265
100747  gdb_100748                CC(C)C(C)C(C)CO       2.20235    0.950160    0.832320   1.3263   92.08 -0.2611  0.0790  0.3401  1608.2401  0.249530 -390.696758 -390.684657 -390.683713 -390.734330  44.546 -2417.848025 -2434.250483 -2449.663359 -2238.686048
100748  gdb_100749                CC(C)C(C)C(O)CO       2.72819    0.867320    0.791670   2.3777   84.84 -0.2549  0.0618  0.3167  1609.0609  0.226646 -426.629687 -426.618235 -426.617291 -426.666149  42.635 -2239.427136 -2254.459114 -2268.685998 -2072.683562
100749  gdb_100750                CC(C)C(O)C(C)CO       2.74324    0.878620    0.791400   0.2637   85.04 -0.2564  0.0671  0.3236  1603.2123  0.225933 -426.628988 -426.617147 -426.616203 -426.665740  43.374 -2238.988508 -2253.776385 -2268.003269 -2072.426911
100750  gdb_100751                CC(C)C(O)C(O)CO       2.88249    0.889110    0.803750   1.5400   78.17 -0.2603  0.0595  0.3197  1549.1342  0.202631 -462.558836 -462.547360 -462.546416 -462.595524  41.795 -2058.634263 -2071.873448 -2084.914340 -1905.147444
100751  gdb_100752                CC(O)C(C)C(C)CO       2.23925    0.944930    0.846440   2.2293   84.76 -0.2571  0.0685  0.3256  1558.2340  0.226000 -426.627092 -426.615319 -426.614375 -426.663869  43.350 -2237.798750 -2252.629298 -2266.856182 -2071.252842
100752  gdb_100753                CC(O)C(C)C(O)CO       2.77498    0.957240    0.746360   1.5212   78.27 -0.2545  0.0557  0.3102  1553.3853  0.203813 -462.559833 -462.548980 -462.548035 -462.595601  40.643 -2059.259890 -2072.890013 -2085.930277 -1905.195763
100753  gdb_100754                CC(O)C(O)C(C)CO       2.31332    0.970540    0.845250   1.8285   77.78 -0.2549  0.0618  0.3167  1506.9447  0.202320 -462.554865 -462.543221 -462.542276 -462.591845  42.220 -2056.142425 -2069.276188 -2082.316453 -1902.838839
100754  gdb_100755                CC(O)C(O)C(O)CO       2.48030    1.112650    0.805600   4.2811   71.59 -0.2490  0.0386  0.2877  1425.2648  0.179905 -498.486909 -498.476169 -498.475225 -498.522650  39.647 -1877.166191 -1889.089489 -1900.944389 -1736.200059
100755  gdb_100756                CCC(C)C(C)C(C)C       2.13823    0.962340    0.827930   0.0755   99.12 -0.2906  0.0774  0.3680  1664.3836  0.272919 -354.774825 -354.762498 -354.761554 -354.812759  45.809 -2603.169003 -2621.207377 -2637.806245 -2411.119246
100756  gdb_100757                CCC(C)C(C)C(C)O       2.72265    0.887440    0.780030   1.3915   92.55 -0.2624  0.0680  0.3304  1661.7433  0.249649 -390.702819 -390.690890 -390.689945 -390.739586  44.489 -2421.651357 -2438.161747 -2453.573995 -2241.984235
100757  gdb_100758                CCC(C)C(O)C(C)C       2.67363    0.878630    0.790680   1.3890   92.27 -0.2587  0.0674  0.3261  1668.3216  0.249294 -390.706522 -390.694452 -390.693508 -390.743478  44.665 -2423.975023 -2440.396934 -2455.809810 -2244.426501
100758  gdb_100759                CCC(C)C(O)C(C)O       2.79958    0.885200    0.805030   2.2263   85.56 -0.2553  0.0620  0.3174  1609.6524  0.226158 -426.636503 -426.624828 -426.623884 -426.673397  43.032 -2243.704238 -2258.596281 -2272.823165 -2077.231748
100759  gdb_100760                CCC(O)C(C)C(C)C       2.67935    0.864880    0.790390   1.3280   92.38 -0.2597  0.0713  0.3310  1676.6855  0.249350 -390.705709 -390.693670 -390.692726 -390.742776  44.623 -2423.464858 -2439.906222 -2455.319098 -2243.985989
100760  gdb_100761                CCC(O)C(C)C(C)O       2.75601    0.875640    0.798450   2.7375   85.37 -0.2540  0.0671  0.3211  1619.5838  0.225808 -426.633545 -426.621790 -426.620846 -426.670209  43.423 -2241.848066 -2256.689909 -2270.916793 -2075.231249
100761  gdb_100762                CCC(O)C(O)C(C)C       2.77882    0.879380    0.801020   0.1716   85.28 -0.2486  0.0644  0.3130  1621.6895  0.225715 -426.635185 -426.623306 -426.622362 -426.672359  43.442 -2242.877181 -2257.641213 -2271.868097 -2076.580393
100762  gdb_100763                CCC(O)C(O)C(C)O       2.90806    0.886320    0.816280   1.7203   78.46 -0.2439  0.0622  0.3060  1561.6278  0.202446 -462.565975 -462.554515 -462.553571 -462.602430  41.912 -2063.114050 -2076.363275 -2089.404167 -1909.481022
100763  gdb_100764                COC(C)C(C)C(C)C       2.14249    1.015650    0.900690   1.0233   92.79 -0.2476  0.0761  0.3237  1559.6939  0.248743 -390.694835 -390.682593 -390.681649 -390.733001  44.285 -2416.641325 -2432.955304 -2448.368181 -2237.852089
100764  gdb_100765                COC(C)C(C)C(C)O       2.70825    0.940680    0.821790   0.6807   85.60 -0.2470  0.0685  0.3156  1561.1826  0.225443 -426.623352 -426.611531 -426.610587 -426.660343  43.010 -2235.451867 -2250.252294 -2264.479178 -2069.040245
100765  gdb_100766                COC(C)C(O)C(C)C       2.23964    1.028830    0.913590   2.2715   85.70 -0.2514  0.0731  0.3245  1505.0333  0.225586 -426.627680 -426.615889 -426.614945 -426.664861  42.775 -2238.167726 -2252.986978 -2267.213862 -2071.875331
100766  gdb_100767                COC(C)C(O)C(C)O       2.00419    1.151470    1.041990   3.1135   77.87 -0.2428  0.0612  0.3040  1362.5045  0.202107 -462.551603 -462.540002 -462.539058 -462.588550  41.645 -2054.095491 -2067.256237 -2080.297129 -1900.771197
100767  gdb_100768                CC(C(O)CO)C1CC1       3.00482    0.948410    0.761590   2.3536   82.30 -0.2524  0.0637  0.3161  1539.8433  0.204051 -425.407375 -425.396810 -425.395866 -425.443130  39.270 -2100.266975 -2114.078449 -2127.119341 -1946.450714
100768  gdb_100769                CC(C(O)CO)C1CN1       2.81459    1.029590    0.805000   1.3735   78.19 -0.2502  0.0649  0.3151  1449.0705  0.193247 -441.447223 -441.436917 -441.435973 -441.482605  38.198 -1976.667783 -1989.752600 -2002.200496 -1828.994835
100769  gdb_100770                CC(C(O)CO)C1CO1       2.88175    1.008190    0.791440   4.0257   74.94 -0.2515  0.0727  0.3242  1452.6320  0.180906 -461.334737 -461.324744 -461.323800 -461.369817  36.983 -1918.352744 -1930.745419 -1942.600319 -1777.227852
100770  gdb_100771                CC(C(O)CO)N1CC1       2.80285    0.968590    0.903600   3.5946   78.61 -0.2352  0.0758  0.3110  1421.9161  0.193095 -441.442528 -441.432450 -441.431506 -441.478113  37.532 -1973.721628 -1986.949518 -1999.397414 -1826.176064
100771  gdb_100772                CC(CO)C(C)C1CC1       2.23997    1.075990    0.779390   1.3576   89.01 -0.2580  0.0807  0.3387  1551.0563  0.227390 -389.477352 -389.466389 -389.465445 -389.513362  40.845 -2280.511406 -2295.850863 -2310.077747 -2113.740221
100772  gdb_100773                CC(CO)C(C)C1CO1       2.32868    1.056600    0.775120   2.0154   81.79 -0.2637  0.0737  0.3374  1510.8897  0.203254 -425.401295 -425.390493 -425.389549 -425.437430  39.186 -2096.451721 -2110.114474 -2123.155366 -1942.873913
100773  gdb_100774                CC(CO)C(C)N1CC1       2.79436    0.896200    0.837730   1.1214   85.91 -0.2336  0.0730  0.3066  1532.8442  0.215435 -405.515088 -405.504262 -405.503318 -405.551006  39.896 -2155.586914 -2170.123160 -2183.757048 -1995.135373
100774  gdb_100775                CC(CO)C(O)C1CC1       2.93923    0.850430    0.808580   0.3732   81.96 -0.2569  0.0743  0.3312  1561.8767  0.203550 -425.405745 -425.394781 -425.393837 -425.442221  39.819 -2099.244136 -2112.805233 -2125.846125 -1945.880309
100775  gdb_100776                CC(CO)C(O)C1CN1       3.61366    0.854850    0.802600   2.2526   78.12 -0.2411  0.0523  0.2934  1508.1164  0.192755 -441.445773 -441.435170 -441.434226 -441.481609  38.508 -1975.757895 -1988.656342 -2001.104238 -1828.369836
100776  gdb_100777                CC(CO)C(O)C1CO1       3.74572    0.866990    0.811640   1.4493   74.68 -0.2615  0.0759  0.3374  1473.0036  0.180528 -461.331585 -461.321377 -461.320433 -461.366878  37.236 -1916.374835 -1928.632596 -1940.487496 -1775.383603
100777  gdb_100778                CCC(C)C(C)C1CC1       2.91116    0.904400    0.736230   0.0884   96.29 -0.2693  0.0910  0.3603  1678.9775  0.250683 -353.554493 -353.543256 -353.542312 -353.591204  42.124 -2465.251310 -2482.196563 -2497.609439 -2285.805071
100778  gdb_100779                CCC(C)C(C)C1CO1       3.03612    0.894580    0.733550   1.7463   88.96 -0.2611  0.0825  0.3436  1635.0176  0.226666 -389.478829 -389.467788 -389.466844 -389.515427  40.445 -2281.438236 -2296.728748 -2310.955632 -2115.036027
100779  gdb_100780                CCC(C)C(O)C1CC1       3.04939    0.903440    0.743590   1.4371   89.26 -0.2568  0.0757  0.3325  1634.2350  0.226963 -389.483609 -389.472524 -389.471580 -389.520009  41.047 -2284.437729 -2299.700631 -2313.927515 -2117.911273
100780  gdb_100781                CCC(C)C(O)C1CN1       3.13794    0.895590    0.742780   1.5617   85.66 -0.2453  0.0718  0.3171  1610.1314  0.215838 -405.524308 -405.513376 -405.512432 -405.560794  39.992 -2161.372547 -2175.842277 -2189.476165 -2001.277431
100781  gdb_100782                CCC(C)C(O)C1CO1       3.21437    0.893730    0.788790   1.4453   82.24 -0.2621  0.0834  0.3454  1558.3478  0.203829 -425.408895 -425.398406 -425.397462 -425.444939  38.580 -2101.220789 -2115.079953 -2128.120845 -1947.585878
100782  gdb_100783                CCC(O)C(C)C1CC1       2.95516    0.928380    0.755290   1.3032   89.26 -0.2546  0.0693  0.3239  1616.5287  0.226721 -389.483958 -389.472794 -389.471850 -389.520903  41.136 -2284.656730 -2299.870058 -2314.096942 -2118.472267
100783  gdb_100784                CCC(O)C(C)C1CO1       3.08377    0.918260    0.751330   1.6601   81.93 -0.2596  0.0640  0.3236  1573.4752  0.202918 -425.408006 -425.397133 -425.396188 -425.444509  39.323 -2100.662934 -2114.281134 -2127.321398 -1947.316049
100784  gdb_100785                CCC(O)C(C)N1CC1       2.43426    1.095820    0.890880   2.5968   86.24 -0.2446  0.0806  0.3252  1451.5495  0.215765 -405.524588 -405.514038 -405.513093 -405.559993  39.444 -2161.548249 -2176.257688 -2189.890948 -2000.774796
100785  gdb_100786                CCC(O)C(O)C1CC1       3.12211    0.918410    0.757250   0.5344   82.18 -0.2458  0.0633  0.3092  1579.7602  0.203193 -425.410754 -425.399761 -425.398817 -425.447250  39.992 -2102.387328 -2115.930228 -2128.971120 -1949.036051
100786  gdb_100787                CCC(O)C(O)C1CN1       3.21800    0.908900    0.755660   1.4588   78.65 -0.2465  0.0582  0.3047  1556.7297  0.192070 -441.450977 -441.440155 -441.439210 -441.487601  38.926 -1979.023451 -1991.784475 -2004.231743 -1832.129870
100787  gdb_100788                CCC(O)C(O)C1CO1       3.42531    0.893360    0.793060   1.7356   75.12 -0.2516  0.0658  0.3175  1513.2164  0.180318 -461.338130 -461.327969 -461.327025 -461.373480  37.301 -1920.481882 -1932.769136 -1944.624036 -1779.526418
100788  gdb_100789                COC(C)C(C)C1CC1       2.98962    0.956560    0.772220   1.0528   89.70 -0.2462  0.0885  0.3347  1578.3727  0.226518 -389.474881 -389.463807 -389.462863 -389.511381  40.605 -2278.960831 -2294.230635 -2308.457519 -2112.497126
100789  gdb_100790                COC(C)C(C)C1CO1       3.06433    0.965490    0.824830   0.7219   82.43 -0.2510  0.0859  0.3369  1490.2522  0.203139 -425.396117 -425.385443 -425.384499 -425.432355  38.588 -2093.202479 -2106.945554 -2119.986446 -1939.689305
100790  gdb_100791                COC(C)C(C)N1CC1       3.05321    1.004060    0.805400   0.4708   86.72 -0.2310  0.0909  0.3219  1509.0323  0.214725 -405.510456 -405.499583 -405.498638 -405.546685  39.609 -2152.680292 -2167.187045 -2180.820306 -1992.423906
100791  gdb_100792                COC(C)C(O)C1CC1       2.50124    1.004400    0.902320   2.2671   82.51 -0.2514  0.0805  0.3320  1466.8514  0.203506 -425.404164 -425.393447 -425.392503 -425.440347  39.051 -2098.252044 -2111.968136 -2125.009028 -1944.704357
100792  gdb_100793                COC(C)C(O)C1CN1       2.57547    0.993350    0.898290   3.2066   78.95 -0.2381  0.0744  0.3126  1445.5769  0.192222 -441.443825 -441.433189 -441.432245 -441.480299  38.090 -1974.535507 -1987.413247 -1999.861143 -1827.547799
100793  gdb_100794                COC(C)C(O)C1CO1       2.63002    1.155920    0.937290   2.1943   75.35 -0.2510  0.0753  0.3263  1341.3155  0.179439 -461.326552 -461.316099 -461.315154 -461.362769  37.169 -1913.216583 -1925.320604 -1937.174876 -1772.805169
100794  gdb_100795                OCC(O)C(O)C1CC1       2.55313    1.201770    1.053190   3.1379   74.11 -0.2526  0.0526  0.3052  1246.3250  0.181760 -461.338405 -461.328570 -461.327625 -461.373036  37.059 -1920.654447 -1933.146269 -1945.000541 -1779.247804
100795  gdb_100796                OCC(O)C(O)C1CN1       3.24766    0.933140    0.764280   2.6461   71.65 -0.2436  0.0555  0.2991  1475.1932  0.169253 -477.374336 -477.364018 -477.363074 -477.410239  37.138 -1794.597301 -1805.896856 -1817.158760 -1660.366224
100796  gdb_100797                OCC(O)C(O)C1CO1       3.66407    0.888680    0.787810   0.5260   67.80 -0.2642  0.0582  0.3224  1451.1552  0.157534 -497.261879 -497.252249 -497.251304 -497.296750  35.389 -1736.300460 -1747.143188 -1757.811469 -1608.159357
100797  gdb_100798                 CC(CC#C)C(O)CO       3.99612    0.721510    0.698890   1.8051   80.76 -0.2558  0.0478  0.3036  1664.6925  0.179374 -424.188880 -424.178048 -424.177104 -424.225000  39.622 -1963.502016 -1975.368839 -1987.223739 -1823.285758
100798  gdb_100799                 CC(CC#N)C(O)CO       4.02730    0.723420    0.698640   2.6238   75.67 -0.2710  0.0289  0.2999  1630.4008  0.169171 -440.297458 -440.287005 -440.286061 -440.333388  37.501 -1883.031517 -1894.246986 -1905.508890 -1749.073406
100799  gdb_100800                 CC(CO)C(C)CC#C       2.80811    0.829890    0.678030   1.1754   88.40 -0.2573  0.0547  0.3120  1690.9957  0.202434 -388.257535 -388.246261 -388.245317 -388.294171  41.363 -2142.916880 -2156.284076 -2169.324968 -1989.909478
100800  gdb_100801                 CC(CO)C(C)CC#N       2.83012    0.829560    0.677820   3.6650   83.21 -0.2768  0.0350  0.3118  1659.4539  0.192222 -404.366712 -404.355798 -404.354854 -404.403278  39.231 -2062.822258 -2075.526178 -2087.974074 -1916.148305
100801  gdb_100802                 CC(CO)C(O)CC#C       3.88563    0.727520    0.701970   0.8584   81.05 -0.2555  0.0489  0.3044  1666.6130  0.178474 -424.185049 -424.173746 -424.172802 -424.221749  40.425 -1961.098029 -1972.669295 -1984.524195 -1821.245726
100802  gdb_100803                 CC(CO)C(O)CC#N       3.90968    0.727070    0.701580   4.4981   76.00 -0.2750  0.0300  0.3050  1635.0109  0.168384 -440.293439 -440.282591 -440.281647 -440.329865  38.198 -1880.509559 -1891.477161 -1902.739065 -1746.862692
100803  gdb_100804                 CC(CO)N(C)CC#N       2.53437    1.023170    0.851790   4.1988   80.07 -0.2468  0.0172  0.2640  1422.6927  0.181365 -420.396663 -420.386391 -420.385447 -420.432265  37.431 -1933.012609 -1945.230209 -1957.085109 -1792.111111
100804  gdb_100805                 CCC(C)C(C)CC#C       3.59156    0.750680    0.656850   0.7925   95.74 -0.2572  0.0566  0.3137  1795.0299  0.225788 -352.335057 -352.323460 -352.322516 -352.372326  42.692 -2327.895865 -2342.838109 -2357.064994 -2162.170738
100805  gdb_100806                 CCC(C)C(C)CC#N       3.61592    0.752000    0.655420   4.2238   90.49 -0.3082  0.0376  0.3458  1762.8654  0.215517 -368.444545 -368.433206 -368.432262 -368.482405  40.615 -2247.996399 -2262.211361 -2275.845249 -2089.019504
100806  gdb_100807                 CCC(C)C(O)CC#C       3.68910    0.765640    0.666960   1.6850   88.65 -0.2544  0.0512  0.3056  1740.5459  0.201762 -388.262786 -388.251269 -388.250325 -388.299848  41.726 -2146.211929 -2159.426641 -2172.467533 -1993.471846
100807  gdb_100808                 CCC(C)C(O)CC#N       3.70599    0.765820    0.666990   5.0534   83.51 -0.2837  0.0323  0.3160  1708.3232  0.191709 -404.371492 -404.360435 -404.359491 -404.408214  39.497 -2065.821751 -2078.435937 -2090.883833 -1919.245689
100808  gdb_100809                 CCC(C)N(C)CC#N       2.09149    1.056300    0.881810   4.3445   86.68 -0.2282  0.0287  0.2569  1473.5201  0.203656 -384.475122 -384.464026 -384.463082 -384.511653  39.767 -2118.579571 -2132.057836 -2145.098728 -1965.146090
100809  gdb_100810                 CCC(O)C(C)CC#C       3.69153    0.763790    0.669410   1.4729   88.57 -0.2539  0.0580  0.3119  1734.1947  0.202113 -388.266762 -388.255434 -388.254490 -388.303310  41.529 -2148.706905 -2162.040216 -2175.081108 -1995.644282
100810  gdb_100811                 CCC(O)C(C)CC#N       3.69946    0.764880    0.669670   4.0984   83.39 -0.2811  0.0388  0.3199  1701.3145  0.191907 -404.376304 -404.365337 -404.364393 -404.412756  39.392 -2068.841325 -2081.511986 -2093.959882 -1922.095835
100811  gdb_100812                 CCC(O)C(O)CC#C       3.87399    0.767250    0.674470   0.7628   81.45 -0.2491  0.0497  0.2989  1691.1242  0.178285 -424.191782 -424.180557 -424.179612 -424.228400  40.478 -1965.323047 -1976.943259 -1988.797532 -1825.419288
100812  gdb_100813                 CCC(O)C(O)CC#N       3.88086    0.767540    0.674490   4.5136   76.44 -0.2713  0.0313  0.3026  1659.3297  0.168206 -440.300405 -440.289643 -440.288699 -440.336703  38.242 -1884.880786 -1895.902354 -1907.164258 -1751.153598
100813  gdb_100814                 COC(C)C(C)CC#C       3.57019    0.800160    0.689040   1.5060   88.87 -0.2525  0.0556  0.3080  1685.0017  0.201573 -388.254850 -388.243393 -388.242449 -388.291816  41.216 -2141.232018 -2154.484381 -2167.525273 -1988.431694
100814  gdb_100815                 COC(C)C(C)CC#N       3.58235    0.801300    0.689300   4.8239   83.65 -0.2640  0.0362  0.3003  1652.1346  0.191434 -404.363873 -404.352811 -404.351867 -404.400615  39.060 -2061.040760 -2073.651809 -2086.099705 -1914.477248
100815  gdb_100816                 COC(C)C(O)CC#C       3.17767    0.855950    0.769180   2.8920   81.76 -0.2470  0.0565  0.3034  1565.0885  0.178430 -424.183731 -424.172646 -424.171702 -424.220350  39.654 -1960.270973 -1971.979035 -1983.833935 -1820.367841
100816  gdb_100817                 COC(C)C(O)CC#N       3.18390    0.859780    0.771960   6.2925   76.67 -0.2743  0.0374  0.3117  1530.0325  0.168327 -440.292869 -440.282214 -440.281270 -440.329194  37.447 -1880.151878 -1891.240590 -1902.502494 -1746.441633
100817  gdb_100818                 NC(CC#N)C(O)CO       4.27422    0.730150    0.707630   6.6814   72.64 -0.2498  0.0416  0.2914  1597.8360  0.158194 -456.343609 -456.333194 -456.332250 -456.379406  37.182 -1763.387514 -1773.737647 -1784.406555 -1635.723318
100818  gdb_100819                 OCC(O)C(O)CC#C       4.21546    0.774940    0.682170   1.1075   74.28 -0.2605  0.0435  0.3039  1604.6679  0.156057 -460.119134 -460.108697 -460.107752 -460.154805  38.098 -1783.402541 -1793.739497 -1804.407777 -1656.019469
100819  gdb_100820                 OCC(O)C(O)CC#N       4.10151    0.770280    0.677980   5.5953   69.16 -0.2821  0.0295  0.3116  1586.2880  0.145230 -476.223855 -476.213522 -476.212578 -476.259691  36.523 -1700.511739 -1710.024776 -1720.100688 -1579.609580
100820  gdb_100821                 CC(CC=O)C(O)CO       3.97206    0.689840    0.669300   1.3105   75.76 -0.2523 -0.0264  0.2259  1708.0639  0.179089 -461.365231 -461.354298 -461.353354 -461.402509  38.469 -1937.488003 -1949.290820 -1961.145720 -1797.742376
100821  gdb_100822                 CC(CO)C(C)CC=O       2.82937    0.781500    0.645260   3.0247   83.38 -0.2486 -0.0200  0.2286  1743.3371  0.202127 -425.434785 -425.423411 -425.422467 -425.472524  40.195 -2117.466997 -2130.770815 -2143.811707 -1964.895714
100822  gdb_100823                 CC(CO)C(C)NC=O       2.24638    0.942180    0.833270   3.7972   79.72 -0.2473  0.0328  0.2802  1511.4803  0.191976 -441.511255 -441.500036 -441.499092 -441.548906  39.531 -2016.848439 -2029.360341 -2041.808237 -1870.599309
100823  gdb_100824                 CC(CO)C(C)OC=O       2.45760    0.892140    0.794740   3.0175   76.23 -0.2700  0.0060  0.2760  1531.7742  0.179255 -461.386480 -461.375491 -461.374547 -461.423490  38.383 -1950.821942 -1962.589618 -1974.444518 -1810.908143
100824  gdb_100825                 CC(CO)C(O)CC=O       3.53404    0.684330    0.674010   3.2769   76.06 -0.2441 -0.0207  0.2234  1729.7007  0.178590 -461.363280 -461.352106 -461.351162 -461.400469  39.076 -1936.263733 -1947.915320 -1959.770220 -1796.462258
100825  gdb_100826                 CC(CO)N(C)CC=O       2.57337    0.945870    0.791970   2.4701   80.12 -0.2387 -0.0313  0.2074  1510.2268  0.191454 -441.468972 -441.458335 -441.457391 -441.505268  38.364 -1990.315476 -2003.192588 -2015.640484 -1843.216071
100826  gdb_100827                 CC(NC=O)C(O)CO       3.38091    0.780970    0.755620   3.2392   72.81 -0.2518  0.0280  0.2798  1564.0222  0.169273 -477.441932 -477.431475 -477.430531 -477.478189  37.438 -1837.014400 -1848.226731 -1859.488635 -1703.005460
100827  gdb_100828                 CC(OC=N)C(O)CO       2.52911    0.934820    0.715750   2.8250   74.46 -0.2601  0.0227  0.2828  1564.3312  0.168078 -477.412525 -477.401749 -477.400805 -477.449174  37.863 -1818.561243 -1829.573398 -1840.835302 -1684.798287
100828  gdb_100829                 CC(OC=O)C(O)CO       2.42254    0.957230    0.720960   3.1694   69.67 -0.2759  0.0050  0.2809  1527.3624  0.155853 -497.316004 -497.305418 -497.304473 -497.352557  36.846 -1770.264385 -1780.507214 -1791.175495 -1643.178752
100829  gdb_100830                 CCC(C)C(C)CC=O       3.55323    0.713190    0.628220   2.9140   90.54 -0.2462 -0.0170  0.2292  1847.4257  0.225559 -389.512474 -389.500795 -389.499850 -389.550634  41.519 -2302.550777 -2317.440938 -2331.667194 -2137.128737
100830  gdb_100831                 CCC(C)C(C)NC=O       2.81248    0.867010    0.742990   3.6514   87.34 -0.2475  0.0346  0.2821  1639.1311  0.215415 -405.589624 -405.578246 -405.577302 -405.627492  40.712 -2202.358925 -2216.548786 -2230.182674 -2043.131026
100831  gdb_100832                 CCC(C)C(C)OC=O       3.21789    0.801830    0.676230   4.1713   84.02 -0.2736  0.0104  0.2840  1710.0963  0.202430 -425.464928 -425.453640 -425.452696 -425.502593  39.699 -2136.382001 -2149.739785 -2162.780677 -1983.764282
100832  gdb_100833                 CCC(C)C(O)CC=O       3.62304    0.731260    0.644930   3.0139   83.39 -0.2479 -0.0163  0.2316  1781.7610  0.201982 -425.442574 -425.431216 -425.430272 -425.479800  40.333 -2122.354665 -2135.668523 -2148.709415 -1969.461469
100833  gdb_100834                 CCC(O)C(C)CC=O       3.70259    0.725130    0.638110   3.2811   83.71 -0.2463 -0.0171  0.2292  1785.4893  0.201959 -425.443925 -425.432549 -425.431605 -425.481362  40.296 -2123.202429 -2136.504993 -2149.545885 -1970.441638
100834  gdb_100835                 CCC(O)C(C)NC=O       2.38225    0.970000    0.814690   4.2127   80.21 -0.2436  0.0381  0.2817  1522.5177  0.191982 -441.521461 -441.510380 -441.509436 -441.558540  39.379 -2023.252796 -2035.851294 -2048.299190 -1876.644731
100835  gdb_100836                 CCC(O)C(C)OC=O       2.20125    0.993330    0.795370   3.2053   76.70 -0.2753  0.0014  0.2766  1526.7200  0.179227 -461.395034 -461.384190 -461.383246 -461.431883  38.177 -1956.189654 -1968.048319 -1979.903219 -1816.174826
100836  gdb_100837                 CCC(O)C(O)CC=O       3.86915    0.728450    0.645820   2.9206   76.49 -0.2490 -0.0187  0.2302  1739.8259  0.178324 -461.370756 -461.359619 -461.358675 -461.407818  39.147 -1940.954990 -1952.629795 -1964.484695 -1801.073822
100837  gdb_100838                 COC(C)C(C)CC=O       3.55141    0.754940    0.657050   3.1056   83.85 -0.2476 -0.0190  0.2287  1737.7640  0.201358 -425.432698 -425.421208 -425.420264 -425.470387  40.025 -2116.157386 -2129.388413 -2142.429305 -1963.554727
100838  gdb_100839                 COC(C)C(C)NC=O       2.73539    0.967630    0.800260   4.0538   80.54 -0.2487  0.0307  0.2793  1505.0527  0.191363 -441.508311 -441.497122 -441.496177 -441.545551  39.186 -2015.001052 -2027.531780 -2039.979048 -1868.494016
100839  gdb_100840                 COC(C)C(C)OC=O       3.34451    0.838030    0.706410   3.8024   77.39 -0.2652  0.0080  0.2732  1610.7122  0.178397 -461.382867 -461.371776 -461.370831 -461.420301  38.148 -1948.554752 -1960.258422 -1972.112695 -1808.907017
100840  gdb_100841                 COC(C)C(O)CC=O       2.95915    0.808740    0.734550   4.3559   76.68 -0.2387 -0.0147  0.2240  1620.1257  0.178470 -461.362699 -461.351655 -461.350711 -461.399866  38.391 -1935.899150 -1947.632314 -1959.487214 -1796.083870
100841  gdb_100842                 OCC(O)C(O)CC=O       4.11108    0.729100    0.647140   3.9339   69.16 -0.2484 -0.0175  0.2309  1667.5207  0.155357 -497.294349 -497.283630 -497.282686 -497.331001  37.441 -1756.675677 -1766.835048 -1777.503956 -1629.652168
100842  gdb_100843                CCN(C)C(=NC)C=O       2.23965    1.212930    0.915660   2.6672   85.50 -0.2196 -0.0569  0.1627  1379.3637  0.179251 -420.403787 -420.392776 -420.391832 -420.440535  38.188 -1937.482983 -1949.236854 -1961.091754 -1797.300610
100843  gdb_100844                CC(CO)C(C=O)C#C       2.03109    1.185090    0.787500   3.0189   78.86 -0.2516 -0.0319  0.2197  1423.6621  0.154687 -422.994079 -422.983248 -422.982304 -423.030752  37.870 -1841.605256 -1851.695600 -1862.364508 -1715.106971
100844  gdb_100845                CC(CO)C(C=O)C#N       2.01638    1.209040    0.794440   2.9392   73.60 -0.2771 -0.0531  0.2239  1391.3802  0.144418 -439.099858 -439.089387 -439.088443 -439.136388  35.815 -1759.378359 -1768.805426 -1778.881338 -1639.167715
100845  gdb_100846                CCC(C)C(C=O)C#C       1.99231    1.185330    0.793290   2.4306   86.10 -0.2501 -0.0312  0.2190  1478.4969  0.178234 -387.072379 -387.061354 -387.060410 -387.109337  39.075 -2027.072443 -2038.818784 -2050.673684 -1887.638061
100846  gdb_100847                CCC(C)C(C=O)C#N       1.97565    1.211620    0.798180   3.4265   80.65 -0.2753 -0.0526  0.2227  1444.7871  0.167951 -403.178497 -403.167812 -403.166868 -403.215476  37.043 -1945.058272 -1956.128786 -1967.390690 -1812.014441
100847  gdb_100848                CCC(O)C(C=O)C#C       2.01470    1.214420    0.800550   1.2800   79.23 -0.2532 -0.0376  0.2156  1428.2492  0.154454 -422.997382 -422.986537 -422.985593 -423.034464  37.954 -1843.677918 -1853.759477 -1864.428385 -1717.436285
100848  gdb_100849                CCC(O)C(C=O)C#N       1.99562    1.191890    0.892820   2.1675   73.23 -0.2757 -0.0520  0.2237  1357.0683  0.144385 -439.106895 -439.096531 -439.095587 -439.143330  35.658 -1763.794140 -1773.288351 -1783.364263 -1643.523882
100849  gdb_100850                CCN(C)C(C=O)C#C       2.11066    1.228360    0.826780   2.4473   83.68 -0.2298 -0.0354  0.1943  1414.8960  0.166518 -403.099943 -403.089162 -403.088218 -403.136383  38.044 -1895.764930 -1906.775203 -1918.037107 -1762.382872
100850  gdb_100851                CCN(C)C(C=O)C#N       2.52764    1.061810    0.891020   4.8782   77.00 -0.2510 -0.0489  0.2020  1376.5778  0.156161 -419.208095 -419.197614 -419.196670 -419.244310  36.080 -1815.027112 -1825.336457 -1836.005365 -1687.881238
100851  gdb_100852                COC(C)C(C=O)C#C       2.01967    1.269280    0.843570   3.6117   79.55 -0.2465 -0.0244  0.2220  1383.5214  0.154229 -422.989438 -422.978674 -422.977729 -423.025857  37.466 -1838.692986 -1848.825374 -1859.493655 -1712.035315
100852  gdb_100853                COC(C)C(C=O)C#N       2.00910    1.284020    0.846600   4.4903   74.32 -0.2707 -0.0458  0.2249  1355.9768  0.143887 -439.094843 -439.084415 -439.083471 -439.131149  35.453 -1756.231401 -1765.685452 -1775.761364 -1635.880195
100853  gdb_100854                OCC(O)C(C=O)C#C       2.03999    1.225810    0.802720   2.6104   71.83 -0.2620 -0.0450  0.2170  1366.7121  0.131614 -458.919277 -458.908970 -458.908026 -458.955775  36.070 -1658.333095 -1666.974521 -1676.457437 -1544.839934
100854  gdb_100855                OCC(O)C(C=O)C#N       2.05820    1.208930    0.894520   3.5776   66.17 -0.2756 -0.0490  0.2266  1292.7804  0.121268 -475.028016 -475.018025 -475.017081 -475.063963  34.084 -1577.963624 -1585.914163 -1594.804083 -1470.502081
100855  gdb_100856                CC(CO)C(C=O)C=O       1.99308    1.153110    0.778210   3.0833   74.13 -0.2549 -0.0592  0.1956  1434.6334  0.154595 -460.169321 -460.158522 -460.157578 -460.206404  36.724 -1814.895335 -1825.005132 -1835.674041 -1688.398306
100856  gdb_100857                CC(CO)N(C=N)C=O       1.83069    1.367000    1.092000   1.5147   75.06 -0.2537 -0.0241  0.2296  1234.4740  0.158364 -456.367178 -456.357103 -456.356159 -456.402671  35.662 -1778.177273 -1788.740760 -1799.409668 -1650.322315
100857  gdb_100858                CC(CO)N(C=O)C=O       2.40968    1.125340    0.991700   6.6299   70.76 -0.2412 -0.0285  0.2127  1275.7711  0.144713 -476.251953 -476.241681 -476.240737 -476.288062  35.206 -1718.143487 -1727.694802 -1737.770714 -1597.412638
100858  gdb_100859                CCC(C)C(C=O)C=O       1.96329    1.147270    0.774400   3.5805   81.11 -0.2525 -0.0577  0.1949  1497.8846  0.178104 -424.247436 -424.236427 -424.235483 -424.284860  37.953 -2000.246433 -2012.002187 -2023.857087 -1860.848447
100859  gdb_100860                CCC(C)N(C=N)C=O       1.69438    1.267520    1.148210   2.0239   82.10 -0.2519 -0.0205  0.2314  1302.3630  0.181467 -420.445262 -420.434853 -420.433908 -420.481209  37.068 -1963.508919 -1975.640550 -1987.494823 -1822.823911
100860  gdb_100861                CCC(C)N(C=O)C=O       2.02344    1.140480    1.056000   5.9609   77.37 -0.2479 -0.0346  0.2134  1320.7616  0.168244 -440.330910 -440.320508 -440.319564 -440.366899  36.426 -1904.022948 -1915.270420 -1926.532324 -1770.101860
100861  gdb_100862                CCC(O)C(C=O)C=O       2.23800    1.126760    0.807460   2.1671   73.38 -0.2594 -0.0609  0.1984  1420.9531  0.154726 -460.177542 -460.166881 -460.165937 -460.214588  36.542 -1820.054086 -1830.250480 -1840.919388 -1693.533839
100862  gdb_100863                CCN(C)C(C=O)C=O       2.36882    1.077520    0.895280   2.1871   76.97 -0.2162 -0.0421  0.1741  1389.7471  0.166518 -440.280855 -440.270184 -440.269239 -440.317183  36.944 -1872.612985 -1883.691657 -1894.952933 -1738.904623
100863  gdb_100864                COC(C)C(C=O)C=O       1.92992    1.294280    0.851050   2.4079   74.01 -0.2557 -0.0557  0.2001  1371.1771  0.154272 -460.168076 -460.157383 -460.156439 -460.205015  36.199 -1814.114086 -1824.290400 -1834.959308 -1687.526696
100864  gdb_100865                OCC(O)C(C=O)C=O       2.25483    1.136320    0.808360   1.9625   66.26 -0.2666 -0.0698  0.1968  1360.4003  0.131857 -496.098863 -496.088734 -496.087790 -496.135449  34.669 -1634.349073 -1643.101569 -1652.584485 -1520.655110
100865  gdb_100866                 CC(CO)C(CO)C#C       2.39689    1.011550    0.745560   2.0872   80.95 -0.2586  0.0428  0.3014  1521.1812  0.179212 -424.183233 -424.172171 -424.171227 -424.219495  39.944 -1959.958473 -1971.680969 -1983.535869 -1819.831321
100866  gdb_100867                 CC(CO)C(CO)C#N       2.43658    1.011760    0.748840   2.7860   75.68 -0.2791  0.0257  0.3048  1496.1036  0.168867 -440.291337 -440.280566 -440.279622 -440.327569  37.969 -1879.190535 -1890.206455 -1901.468359 -1745.421931
100867  gdb_100868                 CCC(C#C)C(C)CO       2.31288    1.017810    0.744810   0.9924   88.19 -0.2557  0.0527  0.3084  1580.8545  0.202380 -388.259825 -388.248378 -388.247434 -388.296493  41.525 -2144.353875 -2157.612513 -2170.653405 -1991.366554
100868  gdb_100869                 CCC(C#C)C(C)OC       2.24592    1.112300    0.788710   1.3811   88.48 -0.2476  0.0588  0.3064  1534.6921  0.201726 -388.253880 -388.242378 -388.241434 -388.290867  41.189 -2140.623334 -2153.847459 -2166.888351 -1987.836188
100869  gdb_100870                 CCC(C#C)C(O)CO       2.34117    1.028200    0.750570   2.1792   80.77 -0.2583  0.0400  0.2984  1532.7417  0.179418 -424.189901 -424.179066 -424.178122 -424.225914  39.604 -1964.142703 -1976.007643 -1987.862543 -1823.859301
100870  gdb_100871                 CCC(C#N)C(C)CO       2.36411    1.018120    0.748800   3.1182   82.91 -0.2739  0.0345  0.3084  1553.4100  0.192148 -404.369483 -404.358366 -404.357422 -404.406104  39.427 -2064.561086 -2077.137621 -2089.585517 -1917.921645
100871  gdb_100872                 CCC(C#N)C(C)OC       2.29792    1.112050    0.793420   4.3295   83.35 -0.2646  0.0410  0.3056  1507.8014  0.191556 -404.363897 -404.352749 -404.351805 -404.400710  39.090 -2061.055821 -2073.612903 -2086.060799 -1914.536862
100872  gdb_100873                 CCC(C#N)C(O)CO       2.42682    1.030750    0.757730   3.0657   75.81 -0.2788  0.0338  0.3127  1501.5077  0.168990 -440.299609 -440.288967 -440.288023 -440.335628  37.769 -1884.381289 -1895.478158 -1906.740062 -1750.479026
100873  gdb_100874                 CCC(C#N)N(C)CC       1.60121    1.344850    0.961110   3.4015   86.82 -0.2329  0.0340  0.2668  1415.7505  0.203898 -384.478727 -384.467466 -384.466522 -384.515712  39.815 -2120.841741 -2134.216467 -2147.257359 -1967.693149
100874  gdb_100875                 CCC(C)C(CC)C#C       2.21755    1.009590    0.738950   0.6398   95.62 -0.2577  0.0561  0.3138  1651.1067  0.225766 -352.337043 -352.325337 -352.324393 -352.374195  42.811 -2329.142098 -2344.015944 -2358.242828 -2163.343553
100875  gdb_100876                 CCC(C)C(CC)C#N       2.25241    1.010980    0.740350   3.9963   90.22 -0.3088  0.0381  0.3469  1624.5372  0.215614 -368.447037 -368.435671 -368.434727 -368.484192  40.674 -2249.560152 -2263.758170 -2277.392058 -2090.140863
100876  gdb_100877                 CCC(C)C(CO)C#C       2.32578    1.001170    0.741490   1.5952   88.24 -0.2577  0.0453  0.3031  1591.2156  0.202823 -388.260505 -388.249267 -388.248322 -388.297002  41.122 -2144.780581 -2158.170368 -2171.210633 -1991.685956
100877  gdb_100878                 CCC(C)C(CO)C#N       2.34612    1.003300    0.742830   3.6006   82.86 -0.2806  0.0287  0.3093  1566.3884  0.192403 -404.369003 -404.358016 -404.357072 -404.405560  39.197 -2064.259881 -2076.917993 -2089.365889 -1917.580280
100878  gdb_100879                 CCC(C)C(NC)C#N       2.42365    0.966830    0.842220   4.2276   86.67 -0.2434  0.0300  0.2733  1540.1849  0.204349 -384.482049 -384.470885 -384.469941 -384.518469  39.867 -2122.926325 -2136.361921 -2149.402813 -1969.423191
100879  gdb_100880                 CCC(C)C(OC)C#C       1.87579    1.144760    0.873900   1.3294   88.21 -0.2511  0.0381  0.2892  1493.2431  0.201623 -388.249656 -388.238136 -388.237192 -388.286695  41.127 -2137.972736 -2151.185566 -2164.226458 -1985.218220
100880  gdb_100881                 CCC(C)C(OC)C#N       2.23403    1.088610    0.778610   3.3338   83.65 -0.2839  0.0192  0.3031  1528.2655  0.191447 -404.360725 -404.349580 -404.348636 -404.397491  39.118 -2059.065362 -2071.624327 -2084.072223 -1912.516910
100881  gdb_100882                 CCC(N)C(NC)C#N       2.33381    1.043540    0.768350   5.4673   83.93 -0.2408  0.0379  0.2787  1544.7053  0.193398 -400.523347 -400.512241 -400.511297 -400.559795  39.621 -2000.237021 -2012.819831 -2025.267727 -1853.128831
100882  gdb_100883                 CCC(O)C(CC)C#C       2.27638    1.020490    0.743770   1.6813   88.50 -0.2551  0.0522  0.3073  1603.5552  0.201870 -388.263722 -388.252118 -388.251174 -388.301130  41.758 -2146.799278 -2159.959397 -2173.000289 -1994.276313
100883  gdb_100884                 CCC(O)C(CC)C#N       2.55360    0.955640    0.829450   3.0154   82.75 -0.2804  0.0277  0.3082  1533.8524  0.192054 -404.378024 -404.366997 -404.366053 -404.414422  39.296 -2069.920640 -2082.553651 -2095.001547 -1923.141265
100884  gdb_100885                 CCC(O)C(CO)C#C       2.40492    1.006380    0.746560   0.7970   81.23 -0.2597  0.0427  0.3024  1544.3347  0.178936 -424.186705 -424.175599 -424.174655 -424.223238  40.040 -1962.137184 -1973.832070 -1985.686970 -1822.180087
100885  gdb_100886                 CCC(O)C(CO)C#N       2.61841    0.950780    0.828360   2.4212   75.41 -0.2743  0.0198  0.2941  1477.5079  0.168774 -440.299081 -440.288349 -440.287405 -440.335235  37.922 -1884.049964 -1895.090358 -1906.352262 -1750.232415
100886  gdb_100887                 CCC(O)C(NC)C#N       1.93315    1.167640    0.877310   3.5721   79.50 -0.2388  0.0251  0.2639  1442.2385  0.180928 -420.410396 -420.399522 -420.398577 -420.446636  38.523 -1941.630190 -1953.470030 -1965.324303 -1801.129043
100887  gdb_100888                 CCC(O)C(OC)C#C       1.94318    1.175590    0.884470   1.8089   81.41 -0.2498  0.0294  0.2793  1438.3820  0.178165 -424.176068 -424.164889 -424.163945 -424.212786  39.697 -1955.462371 -1967.111448 -1978.966348 -1815.621363
100888  gdb_100889                 CCC(O)C(OC)C#N       2.32892    1.085630    0.782850   4.5602   76.71 -0.2860  0.0168  0.3029  1485.4109  0.167874 -440.284932 -440.274075 -440.273131 -440.321261  37.885 -1875.171340 -1886.133294 -1897.395198 -1741.463604
100889  gdb_100890                 CCN(C)C(CN)C#N       1.76965    1.274750    0.901510   3.5476   83.42 -0.2346  0.0309  0.2655  1418.1514  0.193439 -400.521411 -400.510382 -400.509437 -400.558002  39.118 -1999.022163 -2011.653292 -2024.100561 -1852.003707
100890  gdb_100891                 CCN(C)C(CO)C#N       2.26224    1.179510    0.903250   4.8596   80.37 -0.2463  0.0229  0.2692  1369.3516  0.181013 -420.397052 -420.386486 -420.385542 -420.433155  37.702 -1933.256710 -1945.289823 -1957.144723 -1792.669594
100891  gdb_100892                 CNC(C#N)C(C)CO       2.34244    1.055390    0.765590   2.1258   79.97 -0.2475  0.0278  0.2753  1506.3854  0.180752 -420.405849 -420.394769 -420.393825 -420.442443  38.825 -1938.776907 -1950.487480 -1962.342380 -1798.497897
100892  gdb_100893                 CNC(C#N)C(C)OC       2.27666    1.151400    0.809630   3.6168   80.43 -0.2496  0.0349  0.2845  1464.8939  0.180229 -420.400313 -420.389186 -420.388242 -420.437296  38.459 -1935.303017 -1946.984097 -1958.838997 -1795.268108
100893  gdb_100894                 CNC(C#N)C(N)CO       2.36027    1.055230    0.766640   4.6272   76.61 -0.2603  0.0189  0.2792  1482.8890  0.170901 -436.454891 -436.444401 -436.443457 -436.490656  37.492 -1820.947032 -1832.138655 -1843.400559 -1686.525191
100894  gdb_100895                 CNC(C#N)C(O)CO       1.85035    1.122270    1.003360   3.3294   72.66 -0.2561  0.0249  0.2809  1345.1485  0.158194 -456.332241 -456.321755 -456.320811 -456.368357  36.884 -1756.253991 -1766.559572 -1777.228480 -1628.789971
100895  gdb_100896                 CNC(C)C(NC)C#N       2.40781    1.002690    0.869960   3.9395   83.53 -0.2292  0.0272  0.2564  1488.8285  0.193025 -400.519438 -400.508322 -400.507377 -400.555890  39.270 -1997.784088 -2010.360623 -2022.807892 -1850.678408
100896  gdb_100897                 CNC(C)C(OC)C#N       2.07741    1.176280    0.914120   3.9508   80.48 -0.2250  0.0222  0.2472  1405.0575  0.180223 -420.397464 -420.386452 -420.385508 -420.433836  38.435 -1933.515244 -1945.268487 -1957.123387 -1793.096927
100897  gdb_100898                 COC(C#C)C(C)CO       2.35361    1.024560    0.829350   1.5142   81.09 -0.2582  0.0336  0.2918  1467.6480  0.178551 -424.174755 -424.163561 -424.162617 -424.211174  39.766 -1954.638452 -1966.278116 -1978.133016 -1814.609818
100898  gdb_100899                 COC(C#C)C(O)CO       2.49306    1.036730    0.850200   3.2918   74.20 -0.2517  0.0240  0.2756  1407.6794  0.155887 -460.103911 -460.093415 -460.092471 -460.139613  37.599 -1773.849971 -1784.149904 -1794.818812 -1646.486352
100899  gdb_100900                 COC(C#N)C(C)CO       2.33840    1.088130    0.779180   2.8236   76.42 -0.2757  0.0149  0.2906  1466.8810  0.167901 -440.281245 -440.270291 -440.269346 -440.317766  37.903 -1872.857714 -1883.758800 -1895.020077 -1739.270460
100900  gdb_100901                 COC(C#N)C(N)CO       2.48248    1.035350    0.840560   5.5106   72.87 -0.2435  0.0190  0.2625  1409.4013  0.157465 -456.326204 -456.315499 -456.314555 -456.362210  37.201 -1752.465720 -1762.633875 -1773.302783 -1624.932673
100901  gdb_100902                 COC(C#N)C(O)CO       2.52694    1.035540    0.850420   3.6974   69.25 -0.2676  0.0041  0.2717  1383.9698  0.145377 -476.209378 -476.199161 -476.198217 -476.245021  35.725 -1691.427292 -1701.013119 -1711.089031 -1570.404023
100902  gdb_100903                 COC(C)C(CO)C#C       2.16064    1.125990    0.789740   2.1220   81.57 -0.2511  0.0558  0.3069  1482.5174  0.178164 -424.175527 -424.164166 -424.163222 -424.212496  39.998 -1955.122889 -1966.657759 -1978.512659 -1815.439385
100903  gdb_100904                 COC(C)C(CO)C#N       2.18755    1.129730    0.793110   4.7286   76.37 -0.2672  0.0376  0.3048  1454.5939  0.167905 -440.284598 -440.273570 -440.272626 -440.321465  37.923 -1874.961751 -1885.816402 -1897.078306 -1741.591616
100904  gdb_100905                 COC(C)C(OC)C#C       2.00184    1.325720    0.859050   0.9570   82.15 -0.2436  0.0334  0.2770  1398.0993  0.177819 -424.168598 -424.157352 -424.156408 -424.205234  39.537 -1950.774879 -1962.381913 -1974.236813 -1810.882415
100905  gdb_100906                 COC(C)C(OC)C#N       2.09818    1.246770    0.913910   3.7201   76.80 -0.2643  0.0205  0.2848  1368.0244  0.167324 -440.273212 -440.262238 -440.261293 -440.309886  37.478 -1867.816934 -1878.705470 -1889.966747 -1734.325689
100906  gdb_100907                 NC(CO)C(CO)C#N       2.39988    1.019690    0.750470   3.8054   72.14 -0.2520  0.0277  0.2797  1474.5407  0.158057 -456.334942 -456.324257 -456.323313 -456.371136  37.564 -1757.948893 -1768.129599 -1778.798507 -1630.533818
100907  gdb_100908                 NCC(C#N)C(O)CO       2.47716    1.030510    0.759520   2.6884   72.22 -0.2457  0.0317  0.2774  1467.7026  0.158358 -456.341201 -456.330696 -456.329751 -456.377037  37.212 -1761.876472 -1772.170130 -1782.838410 -1634.236749
100908  gdb_100909                 OCC(O)C(CO)C#C       2.44893    1.009910    0.747170   1.8668   73.82 -0.2632  0.0334  0.2966  1479.7309  0.156222 -460.109610 -460.099098 -460.098153 -460.145433  38.084 -1777.426145 -1787.716038 -1798.384318 -1650.138454
100909  gdb_100910                 OCC(O)C(CO)C#N       2.67632    0.950800    0.830690   1.3394   68.23 -0.2716  0.0111  0.2827  1412.8386  0.145860 -476.220424 -476.210218 -476.209274 -476.256059  36.078 -1698.358756 -1707.951486 -1718.027398 -1577.330468
100910  gdb_100911                 CC(CO)C(CO)C=O       2.27342    1.038470    0.751940   2.7405   75.83 -0.2437 -0.0163  0.2274  1506.2881  0.178935 -461.357633 -461.346475 -461.345531 -461.394585  39.017 -1932.720190 -1944.381817 -1956.236717 -1792.769995
100911  gdb_100912                 CCC(C)C(CC)C=O       2.15508    0.996100    0.729050   2.7800   90.12 -0.2426 -0.0164  0.2262  1659.7717  0.225524 -389.514321 -389.502521 -389.501577 -389.552620  41.682 -2303.709786 -2318.524018 -2332.750902 -2138.374969
100912  gdb_100913                 CCC(C)C(CO)C=O       2.23094    1.002900    0.732180   3.0659   82.77 -0.2445 -0.0170  0.2275  1595.6727  0.202323 -425.435729 -425.424282 -425.423338 -425.473217  40.336 -2118.059366 -2131.317376 -2144.358268 -1965.330578
100913  gdb_100914                 CCC(C)C(OC)C=O       2.04145    1.116120    0.770920   1.8634   83.68 -0.2427 -0.0304  0.2124  1552.6136  0.201521 -425.431194 -425.419637 -425.418693 -425.469001  40.098 -2115.213612 -2128.402596 -2141.443488 -1962.685000
100914  gdb_100915                 CCC(C)N(CC)C=O       1.78208    1.127500    1.047200   3.8807   86.47 -0.2351  0.0320  0.2671  1426.6619  0.215400 -405.585554 -405.574219 -405.573274 -405.622979  40.300 -2199.804963 -2214.021807 -2227.655067 -2040.299078
100915  gdb_100916                 CCC(C=O)C(C)CO       2.28199    1.000430    0.738510   1.6204   83.04 -0.2454 -0.0199  0.2256  1584.9700  0.202203 -425.437165 -425.425659 -425.424715 -425.474676  40.384 -2118.960469 -2132.181456 -2145.222348 -1966.246113
100916  gdb_100917                 CCC(C=O)C(C)OC       2.28412    1.066740    0.780640   3.7059   83.66 -0.2394 -0.0101  0.2293  1545.6228  0.201542 -425.433211 -425.421658 -425.420714 -425.470839  40.096 -2116.479298 -2129.670792 -2142.711684 -1963.838361
100917  gdb_100918                 CCC(C=O)C(O)CO       2.30085    1.006700    0.742670   2.6807   75.80 -0.2559 -0.0315  0.2244  1539.8424  0.179209 -461.366150 -461.355225 -461.354281 -461.403132  38.523 -1938.064684 -1949.872521 -1961.727421 -1798.133315
100918  gdb_100919                 CCC(O)C(CC)C=O       2.58827    0.957070    0.851830   2.8582   82.56 -0.2545 -0.0382  0.2163  1527.4086  0.203092 -425.446547 -425.435504 -425.434560 -425.483063  39.535 -2124.847758 -2138.359282 -2151.400174 -1971.509031
100919  gdb_100920                 CCC(O)C(CO)C=O       2.64678    0.965410    0.860180   2.4857   75.25 -0.2535 -0.0349  0.2187  1458.3680  0.179659 -461.368733 -461.357884 -461.356939 -461.405186  38.256 -1939.685540 -1951.541067 -1963.395340 -1799.422218
100920  gdb_100921                 CCC(O)C(OC)C=O       2.20594    1.079000    0.771840   2.5444   76.42 -0.2423 -0.0292  0.2130  1517.6370  0.177930 -461.357444 -461.346068 -461.345123 -461.395173  38.935 -1932.601591 -1944.126421 -1955.980694 -1793.138970
100921  gdb_100922                 CCN(C)C(CO)C=O       2.13229    1.110370    1.030810   2.4016   79.31 -0.2145 -0.0371  0.1774  1355.2359  0.191257 -441.471925 -441.461027 -441.460083 -441.508308  38.715 -1992.168510 -2004.881842 -2017.329738 -1845.123699
100922  gdb_100923                 CCN(C=O)C(C)CO       1.79708    1.368670    1.006850   3.5780   80.15 -0.2352  0.0317  0.2669  1319.1214  0.192552 -441.508508 -441.497677 -441.496732 -441.544739  38.760 -2015.124672 -2027.880047 -2040.327316 -1867.984479
100923  gdb_100924                 COC(C)C(CO)C=O       1.92908    1.187750    0.811170   2.5653   75.81 -0.2450 -0.0234  0.2215  1458.6631  0.178521 -461.354575 -461.343400 -461.342456 -461.391696  38.655 -1930.801267 -1942.452227 -1954.307127 -1790.957122
100924  gdb_100925                 COC(C)C(OC)C=O       1.94691    1.246250    0.912870   1.9664   76.52 -0.2397 -0.0242  0.2155  1394.2769  0.177487 -461.346471 -461.335148 -461.334204 -461.383916  38.416 -1925.715934 -1937.274023 -1949.128923 -1786.075102
100925  gdb_100926                 COC(C=O)C(C)CO       1.92376    1.355490    0.854560   3.0749   76.50 -0.2343 -0.0166  0.2177  1384.5720  0.178531 -461.352876 -461.341793 -461.340849 -461.389609  38.636 -1929.735130 -1941.443820 -1953.298720 -1789.647510
100926  gdb_100927                 COC(C=O)C(O)CO       2.11846    1.080960    0.852930   3.8679   68.95 -0.2489 -0.0398  0.2091  1408.7545  0.155515 -497.282307 -497.271705 -497.270761 -497.318965  36.637 -1749.119214 -1759.352003 -1770.020911 -1622.099470
100927  gdb_100928                 OCC(O)C(CO)C=O       2.52427    0.996070    0.834220   2.1774   68.30 -0.2429 -0.0181  0.2249  1412.3890  0.155926 -497.288877 -497.278195 -497.277251 -497.325104  37.270 -1753.241948 -1763.424537 -1774.093445 -1625.951748
100928  gdb_100929                  CC(CO)C(CO)CO       2.49096    0.899580    0.706050   3.2925   78.41 -0.2447  0.0599  0.3046  1622.0509  0.203955 -462.544585 -462.533432 -462.532488 -462.581111  40.617 -2049.691633 -2063.133503 -2076.174395 -1896.103157
100929  gdb_100930                  CCC(C)C(CC)CC       1.68818    1.015060    0.809200   0.0731   99.36 -0.2907  0.0827  0.3734  1716.4392  0.273309 -354.775256 -354.762879 -354.761934 -354.813292  45.268 -2603.439460 -2621.446458 -2638.044698 -2411.453709
100930  gdb_100931                  CCC(C)C(CC)CO       2.19657    0.946580    0.707610   1.4497   92.75 -0.2632  0.0769  0.3401  1726.6629  0.250089 -390.695348 -390.683364 -390.682420 -390.732709  43.879 -2416.963238 -2433.439114 -2448.851990 -2237.668856
100931  gdb_100932                  CCC(C)C(CC)OC       2.27658    0.944500    0.794200   0.9775   92.84 -0.2417  0.0808  0.3225  1663.9523  0.249021 -390.695142 -390.682818 -390.681874 -390.733237  43.823 -2416.833971 -2433.096494 -2448.509370 -2238.000181
100932  gdb_100933                  CCC(C)C(CO)CO       2.42598    0.903950    0.701520   2.5511   85.18 -0.2477  0.0637  0.3115  1689.1068  0.227737 -426.623417 -426.612131 -426.611187 -426.660009  41.680 -2235.492655 -2250.628799 -2264.855684 -2068.830657
100933  gdb_100934                  CCC(C)C(CO)OC       2.42051    0.908810    0.790870   1.3805   86.04 -0.2387  0.0741  0.3128  1626.3905  0.225636 -426.617286 -426.605235 -426.604291 -426.655055  42.522 -2231.645397 -2246.301497 -2260.528381 -2065.721977
100934  gdb_100935                  CCC(CC)C(C)CO       2.18915    0.969500    0.747700   1.3327   92.20 -0.2615  0.0755  0.3370  1665.7052  0.250016 -390.695460 -390.683388 -390.682444 -390.733071  43.954 -2417.033519 -2433.454174 -2448.867050 -2237.896014
100935  gdb_100936                  CCC(CC)C(C)OC       1.70193    1.097530    0.860330   0.9830   93.02 -0.2479  0.0796  0.3275  1612.0539  0.249081 -390.695246 -390.682958 -390.682014 -390.733385  43.771 -2416.899232 -2433.184345 -2448.597221 -2238.093052
100936  gdb_100937                  CCC(CC)C(O)CO       1.81603    1.007930    0.788140   2.5155   85.11 -0.2529  0.0651  0.3180  1627.6105  0.227002 -426.628493 -426.616931 -426.615987 -426.665517  42.111 -2238.677891 -2253.640843 -2267.867727 -2072.286977
100937  gdb_100938                  CCC(CO)C(C)CO       1.76305    1.011300    0.789280   2.0313   84.96 -0.2592  0.0688  0.3280  1618.8193  0.226315 -426.620200 -426.608163 -426.607219 -426.658032  42.870 -2233.473958 -2248.138844 -2262.365728 -2067.590072
100938  gdb_100939                  CCC(CO)C(C)OC       2.06260    1.091450    0.786410   3.0775   85.92 -0.2432  0.0753  0.3185  1577.1437  0.226436 -426.621379 -426.609718 -426.608774 -426.658758  41.853 -2234.213792 -2249.114620 -2263.341504 -2068.045643
100939  gdb_100940                  CCC(CO)C(O)CO       2.46111    0.880390    0.758980   2.2993   78.17 -0.2545  0.0638  0.3183  1597.9289  0.203513 -462.549714 -462.538382 -462.537438 -462.586480  40.854 -2052.910126 -2066.239672 -2079.280564 -1899.472253
100940  gdb_100941                  CCC(O)C(CC)CC       2.13637    0.987780    0.753480   1.3943   92.32 -0.2593  0.0708  0.3301  1679.9298  0.249727 -390.704124 -390.692052 -390.691108 -390.741684  44.055 -2422.470257 -2438.890912 -2454.303788 -2243.300749
100941  gdb_100942                  CCC(O)C(CC)CO       2.42609    0.912030    0.702740   0.1472   85.92 -0.2559  0.0741  0.3301  1698.4574  0.226149 -426.626116 -426.614162 -426.613218 -426.663769  42.877 -2237.186302 -2251.903270 -2266.130154 -2071.190091
100942  gdb_100943                  CCC(O)C(CC)OC       2.41954    0.956120    0.805590   2.2586   85.84 -0.2466  0.0742  0.3208  1604.8024  0.226025 -426.626592 -426.614791 -426.613847 -426.663942  42.129 -2237.484996 -2252.297973 -2266.524857 -2071.298650
100943  gdb_100944                  CCC(O)C(CO)CO       2.20819    0.976300    0.806940   2.0946   78.23 -0.2552  0.0584  0.3136  1545.0970  0.203896 -462.551843 -462.540635 -462.539691 -462.588456  40.627 -2054.246093 -2067.653450 -2080.694342 -1900.712211
100944  gdb_100945                  CCC(O)C(CO)OC       2.45264    1.036680    0.866180   2.2280   78.73 -0.2501  0.0700  0.3201  1475.2975  0.203938 -462.552170 -462.541274 -462.540330 -462.588173  39.611 -2054.451288 -2068.054428 -2081.095320 -1900.534626
100945  gdb_100946                  CCC(OC)C(C)CO       2.27815    0.991710    0.739980   1.1744   85.62 -0.2439  0.0765  0.3203  1626.3867  0.225823 -426.617580 -426.605666 -426.604722 -426.655036  42.483 -2231.829885 -2246.571954 -2260.798838 -2065.710055
100946  gdb_100947                  CCC(OC)C(C)OC       2.08734    1.111090    0.825860   1.7529   86.43 -0.2410  0.0735  0.3144  1552.0455  0.224927 -426.611175 -426.599103 -426.598159 -426.649159  42.162 -2227.810690 -2242.453612 -2256.680496 -2062.022184
100947  gdb_100948                  CCC(OC)C(O)CO       2.33376    1.005740    0.749380   1.3894   78.66 -0.2484  0.0596  0.3080  1572.8171  0.202734 -462.547268 -462.535791 -462.534847 -462.584565  40.661 -2051.375239 -2064.613797 -2077.654689 -1898.270573
100948  gdb_100949                  COC(C)C(CO)CO       2.47279    0.970420    0.744640   3.2577   78.94 -0.2459  0.0652  0.3111  1575.5175  0.203054 -462.542903 -462.531476 -462.530531 -462.580251  40.529 -2048.636162 -2061.906095 -2074.946360 -1895.563499
100949  gdb_100950                  COC(C)C(CO)OC       2.30198    1.044360    0.764140   1.5296   79.44 -0.2333  0.0745  0.3078  1556.3432  0.201708 -462.535351 -462.523507 -462.522562 -462.573272  40.944 -2043.897214 -2056.905476 -2069.945741 -1891.184114
100950  gdb_100951                  COC(CO)C(C)CO       2.20706    1.041850    0.794620   2.0184   78.41 -0.2525  0.0699  0.3224  1517.9797  0.203116 -462.541966 -462.530542 -462.529598 -462.579449  40.526 -2048.048186 -2061.320002 -2074.360894 -1895.060237
100951  gdb_100952                  COC(CO)C(O)CO       2.65966    0.919850    0.803960   3.1365   71.59 -0.2447  0.0657  0.3104  1498.2622  0.179846 -498.471682 -498.460609 -498.459665 -498.508392  38.973 -1867.611111 -1879.325449 -1891.180349 -1727.253035
100952  gdb_100953                  OCC(O)C(CO)CO       2.08507    1.110550    0.770410   3.0913   70.93 -0.2438  0.0548  0.2987  1468.0657  0.180300 -498.473138 -498.462158 -498.461214 -498.509415  39.583 -1868.524764 -1880.297461 -1892.152361 -1727.894977
100953  gdb_100954                CC(CO)C1(C)CC1C       2.05296    1.172640    0.964790   1.3754   88.96 -0.2563  0.0777  0.3341  1413.7637  0.226682 -389.482488 -389.471283 -389.470339 -389.518300  41.843 -2283.734292 -2298.921892 -2313.148776 -2116.838861
100954  gdb_100955                CC(CO)C1(C)CC1O       2.08755    1.206520    0.986940   2.7551   81.51 -0.2462  0.0733  0.3194  1347.5347  0.203215 -425.407590 -425.396687 -425.395743 -425.443190  40.580 -2100.401890 -2114.001265 -2127.042157 -1946.488365
100955  gdb_100956                CC(CO)C1(C)CN1C       2.14740    1.176110    0.990790   0.9956   85.87 -0.2191  0.0747  0.2938  1371.6274  0.214809 -405.515779 -405.504717 -405.503772 -405.551487  40.947 -2156.020523 -2170.408676 -2184.041937 -1995.437204
100956  gdb_100957                CC(CO)C1(C)OC1C       2.14718    1.129620    0.959490   1.2028   81.64 -0.2528  0.0679  0.3207  1391.6276  0.202312 -425.414005 -425.402851 -425.401907 -425.450367  40.532 -2104.427360 -2117.869230 -2130.910122 -1950.991997
100957  gdb_100958                CC(CO)C1(O)CC1C       2.15346    1.171840    0.964390   0.2361   81.91 -0.2490  0.0739  0.3229  1371.1332  0.202818 -425.410716 -425.399753 -425.398809 -425.446294  40.757 -2102.363483 -2115.925207 -2128.966100 -1948.436153
100958  gdb_100959                CC(CO)C1(O)CC1O       2.56675    1.102890    0.891890   1.7294   74.74 -0.2484  0.0673  0.3157  1356.0284  0.179534 -461.327846 -461.317308 -461.316363 -461.363860  39.351 -1914.028579 -1926.079262 -1937.933535 -1773.489781
100959  gdb_100960                CC1(CC1O)C(O)CO       3.16042    0.913470    0.886570   2.4754   74.74 -0.2509  0.0624  0.3133  1412.6104  0.179925 -461.335265 -461.324786 -461.323842 -461.370629  38.918 -1918.684069 -1930.771774 -1942.626674 -1777.737390
100960  gdb_100961                CC1CC1(C)C(O)CO       2.64477    0.976840    0.896350   2.5338   81.79 -0.2505  0.0587  0.3093  1451.5637  0.203486 -425.412297 -425.401479 -425.400535 -425.448084  40.166 -2103.355575 -2117.008288 -2130.049180 -1949.559394
100961  gdb_100962                CC1CC1(O)C(O)CO       3.31826    0.965670    0.860280   2.1987   75.33 -0.2450  0.0603  0.3054  1417.8892  0.180025 -461.341126 -461.330795 -461.329851 -461.376072  38.716 -1922.361899 -1934.542476 -1946.397376 -1781.152921
100962  gdb_100963                CC1NC1(C)C(O)CO       2.68752    1.006020    0.927390   2.1017   78.46 -0.2505  0.0605  0.3110  1402.2266  0.192475 -441.454905 -441.444386 -441.443442 -441.490153  39.154 -1981.488307 -1994.439465 -2006.887361 -1833.731273
100963  gdb_100964                CC1OC1(C)C(O)CO       3.34771    0.989090    0.849570   2.8802   74.95 -0.2518  0.0788  0.3306  1415.6000  0.180153 -461.347272 -461.337112 -461.336168 -461.382061  37.928 -1926.218569 -1938.506450 -1950.361350 -1784.911072
100964  gdb_100965                CCC(C)C1(C)CC1C       2.19165    1.042000    0.969280   0.0553   96.08 -0.2539  0.0817  0.3356  1500.8924  0.250053 -353.560648 -353.549199 -353.548255 -353.596750  43.126 -2469.113628 -2485.925849 -2501.338725 -2289.285236
100965  gdb_100966                CCC(C)C1(C)CC1O       2.22509    1.071840    0.990210   1.3349   88.94 -0.2495  0.0806  0.3301  1432.4199  0.226437 -389.484702 -389.473545 -389.472600 -389.520514  41.912 -2285.123597 -2300.341317 -2314.567574 -2118.228166
100966  gdb_100967                CCC(C)C1(C)CN1C       2.28303    1.052090    0.991130   1.1682   92.92 -0.2172  0.0792  0.2964  1458.4062  0.238047 -369.594101 -369.582745 -369.581801 -369.630162  42.302 -2341.501515 -2357.482915 -2372.302795 -2168.024770
100967  gdb_100968                CCC(C)C1(C)OC1C       2.20833    1.054160    0.989700   1.6681   89.02 -0.2529  0.0815  0.3344  1456.6748  0.225663 -389.492869 -389.481459 -389.480515 -389.529482  41.785 -2290.248463 -2305.307424 -2319.534308 -2123.855666
100968  gdb_100969                CCC(C)C1(O)CC1C       2.31717    1.039870    0.969710   1.2589   89.05 -0.2482  0.0744  0.3226  1457.8653  0.226145 -389.488589 -389.477355 -389.476411 -389.524441  42.075 -2287.562724 -2302.732127 -2316.959011 -2120.692393
100969  gdb_100970                CCC(C)C1(O)CC1O       2.33919    1.059560    0.990110   1.1411   81.92 -0.2446  0.0725  0.3171  1394.8573  0.202527 -425.411700 -425.400778 -425.399834 -425.447380  40.806 -2102.980952 -2116.568404 -2129.609296 -1949.117628
100970  gdb_100971                CCC(O)C1(C)CC1C       2.29023    1.072500    0.969580   1.3754   89.14 -0.2538  0.0701  0.3239  1447.5078  0.226213 -389.488879 -389.477509 -389.476565 -389.525150  42.098 -2287.744702 -2302.828763 -2317.055647 -2121.137297
100971  gdb_100972                CCC(O)C1(C)CC1O       2.29136    1.076570    1.001480   2.4184   82.08 -0.2494  0.0738  0.3232  1388.7373  0.202809 -425.410861 -425.399939 -425.398994 -425.446403  40.729 -2102.454472 -2116.041924 -2129.082189 -1948.504551
100972  gdb_100973                CCC(O)C1(C)CN1C       2.39562    1.085270    0.990310   1.4878   86.05 -0.2214  0.0675  0.2890  1404.5520  0.214348 -405.522422 -405.511223 -405.510279 -405.558475  41.186 -2160.189065 -2174.491250 -2188.125138 -1999.822237
100973  gdb_100974                CCC(O)C1(C)NC1C       2.29742    1.062230    0.981510   2.1328   85.84 -0.2375  0.0659  0.3034  1431.0472  0.214960 -405.533948 -405.522710 -405.521766 -405.570319  41.245 -2167.421734 -2181.699446 -2195.333334 -2007.254454
100974  gdb_100975                CCC(O)C1(C)OC1C       2.27464    1.071410    0.992480   1.0889   82.13 -0.2522  0.0678  0.3199  1410.0206  0.201995 -425.419119 -425.407925 -425.406981 -425.455471  40.659 -2107.636441 -2121.053211 -2134.094103 -1954.194803
100975  gdb_100976                CCC(O)C1(O)CC1C       2.42045    1.052310    0.984230   2.0289   82.16 -0.2508  0.0638  0.3146  1405.9995  0.203058 -425.417973 -425.407193 -425.406249 -425.453484  40.384 -2106.917316 -2120.593874 -2133.634766 -1952.947943
100976  gdb_100977                CCC(O)C1(O)CC1O       2.48162    1.118190    0.990740   2.6138   74.62 -0.2525  0.0596  0.3121  1327.9212  0.179957 -461.342318 -461.332028 -461.331084 -461.377463  38.698 -1923.109890 -1935.316195 -1947.171095 -1782.025786
100977  gdb_100978                CN1CC1(C)C(O)CO       2.63979    1.028080    0.926160   3.3546   78.71 -0.2293  0.0570  0.2862  1394.9147  0.191520 -441.445101 -441.434428 -441.433484 -441.480803  39.304 -1975.336209 -1988.190730 -2000.638627 -1827.864064
100978  gdb_100979                COC(C)C1(C)CC1C       1.91574    1.477050    0.983020   1.1665   89.86 -0.2429  0.0823  0.3252  1358.7977  0.226040 -389.475985 -389.464754 -389.463810 -389.512291  41.455 -2279.653601 -2294.824886 -2309.051770 -2113.068159
100979  gdb_100980                COC(C)C1(C)CC1O       1.99240    1.488740    1.005070   2.8021   82.45 -0.2187  0.0747  0.2934  1296.9079  0.203082 -425.403102 -425.392468 -425.391524 -425.438517  39.724 -2097.585629 -2111.353804 -2124.394696 -1943.556015
100980  gdb_100981                COC(C)C1(C)CN1C       2.33200    1.113530    1.053200   1.8439   86.63 -0.2204  0.0769  0.2973  1368.5764  0.214063 -405.510244 -405.499092 -405.498148 -405.546272  40.688 -2152.547260 -2166.878938 -2180.512826 -1992.164745
100981  gdb_100982                COC(C)C1(C)NC1C       2.07100    1.240820    1.119330   1.3114   86.32 -0.2382  0.0751  0.3133  1324.3999  0.214615 -405.520143 -405.508987 -405.508043 -405.556210  40.712 -2158.758972 -2173.088140 -2186.722028 -1998.400929
100982  gdb_100983                COC(C)C1(C)OC1C       2.08309    1.258140    1.119500   1.7821   82.47 -0.2513  0.0797  0.3310  1303.8848  0.201734 -425.405997 -425.394927 -425.393983 -425.441973  40.091 -2099.402268 -2112.896849 -2125.937741 -1945.724686
100983  gdb_100984                COC(C)C1(O)CC1C       1.96231    1.469440    0.986500   1.5273   82.58 -0.2459  0.0752  0.3211  1316.1441  0.202329 -425.402811 -425.391839 -425.390895 -425.438802  40.360 -2097.403024 -2110.959101 -2123.999993 -1943.734855
100984  gdb_100985                COC(C)C1(O)CC1O       2.02932    1.496210    1.009820   3.4333   75.22 -0.2225  0.0677  0.2902  1251.4041  0.179247 -461.328197 -461.317824 -461.316880 -461.363314  38.692 -1914.248835 -1926.403057 -1938.257957 -1773.147161
100985  gdb_100986                OCC(O)C1(O)CC1O       2.46415    1.065720    1.008410   3.4631   67.75 -0.2474  0.0551  0.3026  1288.5699  0.156585 -497.261381 -497.251391 -497.250447 -497.296166  37.296 -1735.987961 -1746.604786 -1757.273694 -1607.792892
100986  gdb_100987                CC(CO)C1(C)CCC1       2.65646    1.015580    0.945430   1.3111   88.31 -0.2618  0.0786  0.3404  1429.1165  0.227878 -389.482090 -389.471508 -389.470564 -389.517219  40.168 -2283.484543 -2299.063082 -2313.289966 -2116.160523
100987  gdb_100988                CC(CO)C1(C)CCO1       2.55257    1.078770    0.998900   2.1641   80.97 -0.2430  0.0745  0.3175  1352.5449  0.203904 -425.411386 -425.400938 -425.399994 -425.446797  38.632 -2102.783914 -2116.668806 -2129.709698 -1948.751790
100988  gdb_100989                CC(CO)C1(C)COC1       2.65303    1.019280    0.955900   2.5432   80.92 -0.2433  0.0683  0.3116  1380.1930  0.203938 -425.401334 -425.390856 -425.389912 -425.436890  38.382 -2096.476194 -2110.342260 -2123.383152 -1942.535058
100989  gdb_100990                CC(CO)C1(O)CCC1       2.51652    1.079440    1.021960   1.7165   81.29 -0.2546  0.0672  0.3219  1342.3292  0.203924 -425.413088 -425.402701 -425.401757 -425.448041  39.199 -2103.851934 -2117.775104 -2130.815996 -1949.532411
100990  gdb_100991                CC(CO)C1(O)COC1       2.66395    1.051750    0.983280   2.0185   73.87 -0.2529  0.0541  0.3070  1321.9970  0.180196 -461.330955 -461.320735 -461.319790 -461.366206  37.349 -1915.979505 -1928.229735 -1940.084008 -1774.961917
100991  gdb_100992                CC1(CCC1)C(O)CO       2.54687    1.054240    1.024570   2.3774   81.03 -0.2532  0.0579  0.3111  1346.5549  0.204628 -425.411643 -425.401513 -425.400568 -425.446491  38.532 -2102.945184 -2117.029623 -2130.069888 -1948.559772
100992  gdb_100993                CC1(CCO1)C(O)CO       2.90105    1.151830    0.988500   3.1074   73.91 -0.2506  0.0646  0.3153  1276.1929  0.181553 -461.344192 -461.334630 -461.333686 -461.378491  36.161 -1924.285841 -1936.948973 -1948.803873 -1782.670865
100993  gdb_100994                CC1(COC1)C(O)CO       2.67022    1.035400    1.001680   2.8942   73.80 -0.2502  0.0481  0.2983  1317.3022  0.180914 -461.330061 -461.320085 -461.319141 -461.365273  36.651 -1915.418512 -1927.821855 -1939.676755 -1774.376451
100994  gdb_100995                CCC(C)C1(C)CCC1       2.58264    1.018760    0.939940   0.0405   95.42 -0.2741  0.0778  0.3518  1490.0939  0.251136 -353.560521 -353.549682 -353.548738 -353.595971  41.499 -2469.033934 -2486.228936 -2501.641812 -2288.796407
100995  gdb_100996                CCC(C)C1(C)CCO1       2.56146    1.054920    0.995360   1.5835   88.32 -0.2382  0.0770  0.3152  1415.4048  0.227121 -389.489461 -389.478720 -389.477776 -389.525189  39.964 -2288.109912 -2303.588677 -2317.815561 -2121.161770
100996  gdb_100997                CCC(C)C1(C)COC1       2.56554    1.024520    0.952380   1.9833   87.93 -0.2419  0.0679  0.3098  1439.9416  0.227207 -389.479969 -389.469203 -389.468259 -389.515948  39.727 -2282.153597 -2297.616673 -2311.843557 -2115.362959
100997  gdb_100998                CCC(C)C1(O)CCC1       2.44929    1.081980    1.009730   1.3385   88.41 -0.2519  0.0670  0.3190  1404.5851  0.227301 -389.490933 -389.480279 -389.479335 -389.526362  40.478 -2289.033605 -2304.566963 -2318.793847 -2121.897838
100998  gdb_100999                CCC(C)C1(O)COC1       2.58656    1.059430    0.985900   0.7719   81.23 -0.2508  0.0578  0.3087  1377.0556  0.203385 -425.409597 -425.399078 -425.398134 -425.445311  38.651 -2101.661300 -2115.501639 -2128.542531 -1947.819311
100999  gdb_101000                CCC(O)C1(C)CCC1       2.45235    1.062470    1.023560   1.4203   88.38 -0.2572  0.0671  0.3243  1404.1112  0.227517 -389.488605 -389.477990 -389.477046 -389.523792  40.366 -2287.572764 -2303.130595 -2317.357479 -2120.285140
101000  gdb_101001                CCC(O)C1(C)CCO1       2.70053    1.057840    0.993600   2.8544   81.37 -0.2357  0.0666  0.3023  1374.1519  0.203478 -425.413923 -425.403411 -425.402466 -425.449415  38.798 -2104.375904 -2118.220635 -2131.260900 -1950.394608
101001  gdb_101002                CCC(O)C1(C)COC1       2.57117    1.045090    1.000870   2.7524   81.07 -0.2430  0.0576  0.3006  1374.6051  0.203750 -425.407976 -425.397481 -425.396536 -425.443643  38.498 -2100.644108 -2114.499507 -2127.539772 -1946.772626
101002  gdb_101003                CCC(O)C1(O)CCC1       2.61130    1.078230    1.015700   2.0212   81.44 -0.2528  0.0630  0.3158  1358.2565  0.204357 -425.421520 -425.411398 -425.410454 -425.456263  38.697 -2109.143090 -2123.232550 -2136.273442 -1954.691790
101003  gdb_101004                CCC(O)C1(O)COC1       2.73600    1.062850    1.003090   1.9932   74.32 -0.2537  0.0505  0.3043  1325.3776  0.180381 -461.339107 -461.329093 -461.328149 -461.374045  37.029 -1921.094958 -1933.474456 -1945.329356 -1779.880960
101004  gdb_101005                COC(C)C1(C)CCC1       2.33282    1.246990    1.011910   1.1022   89.12 -0.2482  0.0808  0.3289  1356.5144  0.227175 -389.479384 -389.468749 -389.467805 -389.514807  39.867 -2281.786504 -2297.331784 -2311.558668 -2114.646972
101005  gdb_101006                COC(C)C1(C)CCO1       2.59049    1.137250    1.063680   1.3931   81.89 -0.2405  0.0781  0.3185  1317.5713  0.203081 -425.407255 -425.396693 -425.395749 -425.442960  38.387 -2100.191674 -2114.005030 -2127.045922 -1946.344038
101006  gdb_101007                COC(C)C1(C)COC1       2.29802    1.296690    1.024640   2.9820   81.74 -0.2354  0.0702  0.3056  1302.2756  0.203396 -425.397714 -425.387227 -425.386283 -425.433494  38.021 -2094.204611 -2108.065030 -2121.105922 -1940.404038
101007  gdb_101008                COC(C)C1(O)CCC1       2.17720    1.393650    1.063360   1.6400   81.68 -0.2459  0.0698  0.3157  1269.7084  0.203221 -425.408041 -425.397519 -425.396574 -425.443484  38.934 -2100.684896 -2114.523352 -2127.563617 -1946.672853
101008  gdb_101009                COC(C)C1(O)COC1       2.31265    1.334300    1.042900   1.6330   74.70 -0.2458  0.0674  0.3132  1248.3320  0.179419 -461.326099 -461.315770 -461.314826 -461.361786  37.062 -1912.932321 -1925.114153 -1936.969053 -1772.188327
101009  gdb_101010                OCC(O)C1(O)CCC1       2.71311    1.083670    1.024680   3.6994   74.01 -0.2468  0.0555  0.3023  1292.6597  0.181581 -461.345458 -461.335851 -461.334907 -461.379609  36.888 -1925.080268 -1937.715162 -1949.570062 -1783.372420
101010  gdb_101011                OCC(O)C1(O)COC1       2.84388    1.060700    1.002330   3.0937   66.98 -0.2547  0.0432  0.2979  1265.6619  0.157685 -497.261601 -497.252153 -497.251209 -497.295957  35.072 -1736.126013 -1747.082947 -1757.751855 -1607.661743
101011  gdb_101012                CC(CO)C1(CO)CC1       2.51666    1.022340    0.850640   2.2186   81.01 -0.2548  0.0629  0.3177  1450.9576  0.203978 -425.399887 -425.389167 -425.388223 -425.435670  39.841 -2095.568188 -2109.282397 -2122.323289 -1941.769497
101012  gdb_101013                CC(CO)C1(CO)CN1       2.09452    1.221920    1.054890   3.3199   77.78 -0.2389  0.0643  0.3032  1294.2166  0.193433 -441.450944 -441.440737 -441.439793 -441.485973  38.065 -1979.002744 -1992.149685 -2004.597581 -1831.108285
101013  gdb_101014                CC(CO)C1(CO)CO1       2.63579    0.965860    0.945010   1.8297   73.88 -0.2649  0.0671  0.3320  1384.5424  0.180394 -461.332625 -461.322334 -461.321390 -461.368045  37.685 -1917.027445 -1929.233122 -1941.088022 -1776.115906
101014  gdb_101015                CCC(C)C1(CC)CC1       2.40691    0.955890    0.919360   0.2027   95.65 -0.2598  0.0859  0.3457  1556.2963  0.250716 -353.556600 -353.545323 -353.544379 -353.593261  42.368 -2466.573472 -2483.493624 -2498.906500 -2287.095857
101015  gdb_101016                CCC(C)C1(CC)CO1       2.05257    1.139570    0.948220   1.6709   88.34 -0.2555  0.0800  0.3355  1459.2124  0.226726 -389.483834 -389.472857 -389.471913 -389.520129  40.679 -2284.578919 -2299.909591 -2314.136475 -2117.986575
101016  gdb_101017                CCC(C)C1(CC1)OC       2.45009    1.026210    0.974020   0.9987   89.03 -0.2289  0.0831  0.3119  1459.7218  0.226297 -389.471871 -389.460779 -389.459835 -389.508117  40.998 -2277.072029 -2292.330538 -2306.557422 -2110.448936
101017  gdb_101018                CCC(C)C1(CO)CC1       2.50663    0.953080    0.929880   1.4830   88.79 -0.2511  0.0759  0.3270  1494.3235  0.227298 -389.480032 -389.468982 -389.468037 -389.516017  41.109 -2282.193130 -2297.477994 -2311.704250 -2115.406258
101018  gdb_101019                CCC(C)C1(CO)CN1       2.50264    1.051690    0.869870   3.0172   84.79 -0.2420  0.0625  0.3045  1466.4499  0.216970 -405.525113 -405.514739 -405.513794 -405.560320  39.327 -2161.877692 -2176.697572 -2190.330832 -2000.979991
101019  gdb_101020                CCC(C)C1(CO)CO1       2.91091    0.987850    0.853350   1.9844   81.11 -0.2618  0.0788  0.3406  1469.4503  0.203871 -425.410368 -425.399879 -425.398935 -425.446030  38.873 -2102.145110 -2116.004274 -2129.045166 -1948.270490
101020  gdb_101021                CCC(O)C1(CC)CC1       2.01136    1.227650    0.924570   1.4056   88.60 -0.2604  0.0682  0.3285  1440.0955  0.227154 -389.486070 -389.475138 -389.474194 -389.522061  41.102 -2285.982029 -2301.340939 -2315.567823 -2119.198922
101021  gdb_101022                CCC(O)C1(CC)CN1       2.60884    1.056650    0.840020   1.7687   85.29 -0.2364  0.0562  0.2926  1495.3031  0.216103 -405.527661 -405.516827 -405.515882 -405.563482  40.200 -2163.476584 -2178.007810 -2191.641071 -2002.964175
101022  gdb_101023                CCC(O)C1(CC)CO1       2.13584    1.286260    0.920060   1.6809   81.47 -0.2597  0.0761  0.3358  1381.5044  0.203718 -425.413742 -425.403286 -425.402342 -425.449110  38.975 -2104.262325 -2118.142197 -2131.183089 -1950.203218
101023  gdb_101024                CCC(O)C1(CC1)OC       2.18338    1.230560    0.952140   0.3937   81.83 -0.2423  0.0673  0.3097  1375.6444  0.202833 -425.402221 -425.391428 -425.390484 -425.438082  39.728 -2097.032794 -2110.701195 -2123.742087 -1943.283049
101024  gdb_101025                CCC(O)C1(CO)CC1       2.05557    1.223440    0.937360   1.6282   81.54 -0.2594  0.0633  0.3227  1387.0420  0.203830 -425.410078 -425.399388 -425.398444 -425.446222  39.700 -2101.963132 -2115.696167 -2128.737059 -1948.390972
101025  gdb_101026                CCC(O)C1(CO)CN1       2.73520    1.053830    0.846800   3.0512   78.03 -0.2440  0.0498  0.2937  1431.1660  0.193038 -441.453809 -441.443336 -441.442392 -441.489615  38.396 -1980.800557 -1993.780581 -2006.228477 -1833.393673
101026  gdb_101027                CCC(O)C1(CO)CO1       2.79668    1.071130    0.857750   0.5752   74.36 -0.2647  0.0683  0.3330  1401.1671  0.180820 -461.339321 -461.329332 -461.328387 -461.374246  37.260 -1921.229245 -1933.624430 -1945.478703 -1780.007090
101027  gdb_101028                CCC1(CC1)C(C)CO       2.46488    0.960640    0.919280   1.4439   88.48 -0.2613  0.0797  0.3410  1493.0121  0.227253 -389.478472 -389.467419 -389.466475 -389.514609  41.147 -2281.214216 -2296.497197 -2310.724081 -2114.522725
101028  gdb_101029                CCC1(CC1)C(C)OC       2.15827    1.179530    0.994550   1.1674   89.28 -0.2471  0.0807  0.3279  1405.7564  0.226666 -389.476365 -389.465330 -389.464386 -389.512579  40.747 -2279.892054 -2295.186331 -2309.413215 -2113.248882
101029  gdb_101030                CCC1(CC1)C(O)CO       2.57445    0.974580    0.914470   2.6115   81.37 -0.2513  0.0604  0.3118  1446.6805  0.204452 -425.407346 -425.396877 -425.395933 -425.442930  39.268 -2100.248778 -2114.120492 -2127.161384 -1946.325213
101030  gdb_101031                CCC1(CN1)C(C)OC       2.40177    1.041750    0.986630   0.7173   85.74 -0.2376  0.0772  0.3149  1431.9176  0.215487 -405.517747 -405.506820 -405.505876 -405.553989  39.864 -2157.255460 -2171.728328 -2185.362216 -1997.007232
101031  gdb_101032                CCC1(CN1)C(O)CO       1.96939    1.259250    1.125820   3.6780   77.62 -0.2420  0.0619  0.3038  1277.2105  0.193389 -441.454751 -441.444578 -441.443634 -441.489931  38.056 -1981.391670 -1994.559947 -2007.007843 -1833.591966
101032  gdb_101033                CCC1(CO1)C(C)CO       2.95169    0.953640    0.859520   2.7886   80.92 -0.2571  0.0669  0.3240  1477.1908  0.203296 -425.405907 -425.395144 -425.394200 -425.441688  39.526 -2099.345792 -2113.033019 -2126.073911 -1945.545846
101033  gdb_101034                CCC1(CO1)C(C)OC       2.49454    1.034070    0.981820   1.4933   82.05 -0.2530  0.0848  0.3377  1416.7851  0.202553 -425.402088 -425.391186 -425.390241 -425.438445  39.226 -2096.949335 -2110.549338 -2123.589602 -1943.510835
101034  gdb_101035                CCC1(CO1)C(O)CO       2.77381    1.076410    0.855090   2.6021   74.12 -0.2546  0.0738  0.3284  1397.5006  0.181018 -461.339370 -461.329515 -461.328571 -461.374123  36.981 -1921.259993 -1933.739265 -1945.594165 -1779.929906
101035  gdb_101036                COC(C)C1(CC1)OC       2.34122    1.186860    1.019400   1.6899   82.54 -0.2443  0.0847  0.3290  1342.3303  0.202327 -425.392166 -425.381261 -425.380317 -425.428341  39.377 -2090.723191 -2104.321311 -2117.362203 -1937.170484
101036  gdb_101037                COC(C)C1(CO)CC1       1.98104    1.308340    1.007720   0.9117   82.43 -0.2450  0.0761  0.3211  1338.2194  0.203323 -425.397076 -425.386261 -425.385317 -425.433194  39.460 -2093.804260 -2107.458856 -2120.499748 -1940.215785
101037  gdb_101038                COC(C)C1(CO)CN1       2.60669    1.019660    0.988880   3.7313   78.56 -0.2450  0.0654  0.3104  1375.1788  0.192301 -441.443524 -441.433033 -441.432089 -441.479348  38.114 -1974.346627 -1987.315355 -1999.763251 -1826.951038
101038  gdb_101039                COC(C)C1(CO)CO1       2.63611    1.037620    0.981830   2.5418   74.75 -0.2597  0.0776  0.3373  1356.0267  0.179668 -461.326376 -461.315993 -461.315049 -461.362103  37.440 -1913.106141 -1925.254088 -1937.108988 -1772.387248
101039  gdb_101040                COC1(CC1)C(C)CO       2.49361    1.031990    0.977520   1.5601   81.82 -0.2312  0.0829  0.3141  1396.7493  0.202822 -425.393997 -425.383103 -425.382159 -425.430013  39.793 -2091.872160 -2105.477183 -2118.518075 -1938.219679
101040  gdb_101041                COC1(CC1)C(O)CO       2.67163    1.113990    0.892300   1.6618   74.87 -0.2316  0.0624  0.2940  1365.0427  0.180114 -461.322945 -461.312730 -461.311786 -461.358397  37.760 -1910.953158 -1923.206526 -1935.061426 -1770.061699
101041  gdb_101042                OCC(O)C1(CO)CC1       1.91560    1.535300    1.007030   2.4412   74.16 -0.2505  0.0452  0.2957  1238.8807  0.181499 -461.330817 -461.320908 -461.319963 -461.365310  37.668 -1915.892909 -1928.338295 -1940.192567 -1774.399669
101042  gdb_101043                OCC(O)C1(CO)CN1       2.36164    1.096130    0.970990   3.0293   70.72 -0.2560  0.0542  0.3102  1315.3018  0.170327 -477.374236 -477.364403 -477.363458 -477.409169  36.537 -1794.534550 -1806.138447 -1817.399723 -1659.694789
101043  gdb_101044                OCC(O)C1(CO)CO1       2.87613    1.076440    0.863250   1.4091   66.94 -0.2617  0.0574  0.3191  1333.8659  0.158063 -497.262560 -497.253152 -497.252208 -497.296779  35.312 -1736.727794 -1747.709829 -1758.378737 -1608.177555
101044  gdb_101045               CC(CO)C1(CC1)C#C       2.15312    1.264640    0.927200   1.0814   84.67 -0.2409  0.0516  0.2925  1333.5586  0.180037 -387.039941 -387.029754 -387.028809 -387.074778  38.554 -2006.717306 -2018.989500 -2030.843772 -1865.951977
101045  gdb_101046               CC(CO)C1(CC1)C#N       2.18354    1.264470    0.930140   3.1330   79.30 -0.2698  0.0335  0.3033  1308.1173  0.170041 -403.148457 -403.138672 -403.137728 -403.183090  36.279 -1926.207901 -1937.843173 -1949.105077 -1791.691935
101046  gdb_101047               CC(CO)C1(CN1)C#C       1.87192    1.390450    1.201700   1.9121   81.16 -0.2393  0.0454  0.2847  1204.7676  0.168244 -403.082282 -403.071957 -403.071012 -403.117482  37.831 -1884.682493 -1895.978910 -1907.240187 -1750.522324
101047  gdb_101048               CC(CO)C1(CN1)C#N       2.22225    1.173330    1.034390   3.9764   75.63 -0.2707  0.0166  0.2873  1266.1602  0.158156 -419.187163 -419.177289 -419.176345 -419.222039  35.667 -1801.892094 -1812.582337 -1823.251245 -1673.905985
101048  gdb_101049               CC(CO)C1(CO1)C#C       2.22253    1.181130    1.037300   1.1756   77.40 -0.2611  0.0217  0.2827  1269.8842  0.155511 -422.963405 -422.953214 -422.952270 -422.998546  37.030 -1822.357045 -1832.848995 -1843.517903 -1694.897416
101049  gdb_101050               CC(CO)C1(CO1)C#N       2.26038    1.181040    1.042870   2.6823   72.28 -0.2787  0.0004  0.2791  1244.6302  0.145180 -439.068550 -439.058694 -439.057750 -439.103580  34.973 -1739.732307 -1749.545293 -1759.621205 -1618.580399
101050  gdb_101051               CCC(C)C1(CC1)C#C       2.15056    1.152710    1.021080   0.6372   91.89 -0.2395  0.0550  0.2945  1375.3253  0.202922 -351.120930 -351.110292 -351.109348 -351.156317  40.042 -2193.871865 -2207.638785 -2220.679677 -2040.336728
101051  gdb_101052               CCC(C)C1(CC1)C#N       2.18311    1.151560    1.027710   4.0210   86.48 -0.2819  0.0367  0.3187  1349.7239  0.192878 -367.229802 -367.219555 -367.218611 -367.265025  37.786 -2113.585854 -2126.708950 -2139.156846 -1966.325179
101052  gdb_101053               CCC(C)C1(CN1)C#C       2.10669    1.292150    0.933790   1.9574   88.38 -0.2416  0.0440  0.2856  1362.6217  0.192055 -367.155100 -367.144783 -367.143839 -367.190174  38.893 -2066.709677 -2079.788847 -2092.236743 -1919.355503
101053  gdb_101054               CCC(C)C1(CN1)C#N       2.13745    1.292070    0.936970   4.9739   82.99 -0.2695  0.0248  0.2943  1337.0716  0.181821 -383.262681 -383.252693 -383.251749 -383.297725  36.768 -1985.613551 -1998.009991 -2009.864891 -1844.617926
101054  gdb_101055               CCC(C)C1(CO1)C#C       2.14312    1.306970    0.937900   1.6020   84.78 -0.2599  0.0273  0.2872  1340.3656  0.179281 -387.039425 -387.029189 -387.028245 -387.074555  38.116 -2006.393512 -2018.634957 -2030.489857 -1865.812043
101055  gdb_101056               CCC(C)C1(CO1)C#N       2.17440    1.305540    0.941140   3.8209   79.56 -0.2961  0.0063  0.3024  1315.3537  0.168823 -403.145213 -403.135238 -403.134293 -403.180501  36.121 -1924.172262 -1935.688307 -1946.949584 -1790.067314
101056  gdb_101057               CCC(N)C1(CN1)C#N       2.18084    1.326310    0.933900   5.5560   79.73 -0.2625  0.0276  0.2901  1307.0753  0.171074 -399.312435 -399.302492 -399.301548 -399.347452  36.301 -1868.230462 -1879.765960 -1891.027864 -1733.595269
101057  gdb_101058               CCC(O)C1(CC1)C#C       2.21661    1.187750    1.025760   1.3200   85.10 -0.2498  0.0414  0.2912  1323.6072  0.179572 -387.049022 -387.038697 -387.037753 -387.084108  38.650 -2012.415715 -2024.601313 -2036.456213 -1871.806636
101058  gdb_101059               CCC(O)C1(CC1)C#N       2.25036    1.181420    1.031510   3.2239   79.69 -0.2793  0.0242  0.3035  1300.8125  0.169374 -403.156721 -403.146735 -403.145791 -403.191757  36.490 -1931.393636 -1942.902778 -1954.164682 -1797.130555
101059  gdb_101060               CCC(O)C1(CN1)C#C       2.22319    1.322390    0.931410   2.8245   81.58 -0.2394  0.0391  0.2785  1311.8498  0.168385 -403.086511 -403.076323 -403.075379 -403.121531  37.721 -1887.336229 -1898.718615 -1909.980519 -1753.063108
101060  gdb_101061               CCC(O)C1(CN1)C#N       2.25248    1.325220    0.934940   5.0622   76.25 -0.2669  0.0199  0.2868  1285.7319  0.158164 -419.193601 -419.183772 -419.182828 -419.228483  35.586 -1805.931996 -1816.650478 -1827.319386 -1677.949653
101061  gdb_101062               CCC(O)C1(CO1)C#C       2.25465    1.330120    0.935390   1.2514   77.92 -0.2617  0.0163  0.2780  1291.3292  0.156015 -422.970809 -422.961004 -422.960059 -423.005401  36.523 -1827.003121 -1837.737290 -1848.405571 -1699.198991
101062  gdb_101063               CCC(O)C1(CO1)C#N       2.28021    1.326990    0.939690   2.5734   72.80 -0.2880 -0.0047  0.2833  1267.0397  0.145563 -439.075073 -439.065545 -439.064601 -439.109599  34.592 -1743.825548 -1753.844357 -1763.920269 -1622.357376
101063  gdb_101064               CCN(C)C1(CC1)C#N       2.23965    1.226690    1.076320   3.5728   83.96 -0.2357  0.0324  0.2681  1283.6361  0.181234 -383.262355 -383.252295 -383.251351 -383.297352  36.888 -1985.408983 -1997.760243 -2009.615143 -1844.383865
101064  gdb_101065               CNC(C)C1(CN1)C#N       2.13082    1.371120    0.960580   5.8254   80.21 -0.2339  0.0273  0.2612  1290.7597  0.170298 -399.298133 -399.288177 -399.287233 -399.333216  36.270 -1859.255829 -1870.783169 -1882.045073 -1724.662051
101065  gdb_101066               CNC(C)C1(CO1)C#N       2.15775    1.388390    0.972630   4.6037   76.77 -0.2337  0.0103  0.2439  1265.4132  0.157564 -419.181693 -419.171865 -419.170921 -419.216643  35.472 -1798.459619 -1809.178728 -1819.847636 -1670.519947
101066  gdb_101067               COC(C)C1(CC1)C#C       2.57965    1.203850    0.965480   1.0831   85.92 -0.2389  0.0520  0.2909  1315.0201  0.179247 -387.037355 -387.027012 -387.026068 -387.072592  38.293 -2005.094568 -2017.268870 -2029.123770 -1864.580243
101067  gdb_101068               COC(C)C1(CC1)C#N       2.59486    1.211620    0.967090   4.0403   80.41 -0.2684  0.0336  0.3020  1287.9595  0.169136 -403.145916 -403.135951 -403.135007 -403.180980  36.079 -1924.613401 -1936.135721 -1947.397625 -1790.367891
101068  gdb_101069               COC(C)C1(CN1)C#C       2.59764    1.212150    0.976000   2.6465   82.14 -0.2409  0.0423  0.2832  1289.4616  0.168188 -403.077164 -403.066998 -403.066054 -403.112246  37.227 -1881.470902 -1892.867093 -1904.128997 -1747.236687
101069  gdb_101070               COC(C)C1(CN1)C#N       2.21592    1.247910    1.094810   5.6086   76.63 -0.2701  0.0219  0.2919  1240.5515  0.157395 -419.179281 -419.169352 -419.168407 -419.214566  35.276 -1796.946068 -1807.601798 -1818.270078 -1669.216611
101070  gdb_101071               COC(C)C1(CO1)C#C       2.21598    1.242150    1.085060   1.5877   78.09 -0.2561  0.0245  0.2805  1252.2797  0.154847 -422.955135 -422.944918 -422.943974 -422.990620  36.664 -1817.167545 -1827.643180 -1838.312088 -1689.923780
101071  gdb_101072               COC(C)C1(CO1)C#N       2.24673    1.245700    1.096680   4.4488   72.93 -0.2726  0.0037  0.2763  1224.7021  0.144521 -439.060226 -439.050339 -439.049395 -439.095602  34.627 -1734.508922 -1744.302455 -1754.378367 -1613.574133
101072  gdb_101073               NC(CO)C1(CN1)C#N       2.28370    1.194460    1.031490   4.2676   72.59 -0.2659  0.0089  0.2748  1237.0911  0.148037 -435.235530 -435.226166 -435.225221 -435.269837  34.417 -1683.638650 -1693.759743 -1703.835027 -1561.672863
101073  gdb_101074               NC(CO)C1(CO1)C#N       2.73534    1.147280    0.940330   1.6482   69.09 -0.2655 -0.0069  0.2586  1247.8884  0.135499 -455.114589 -455.105395 -455.104451 -455.148833  33.537 -1620.018022 -1629.357239 -1638.840155 -1504.750267
101074  gdb_101075               OCC(O)C1(CC1)C#C       2.26732    1.201390    1.028100   2.4607   77.83 -0.2477  0.0326  0.2803  1261.0469  0.156951 -422.972180 -422.962454 -422.961510 -423.006679  36.624 -1827.863436 -1838.647178 -1849.316086 -1700.000947
101075  gdb_101076               OCC(O)C1(CC1)C#N       2.30164    1.190880    1.032930   2.9974   72.53 -0.2671  0.0140  0.2811  1240.2658  0.146582 -439.078705 -439.069267 -439.068323 -439.113199  34.604 -1746.104661 -1756.179945 -1766.255857 -1624.616408
101076  gdb_101077               OCC(O)C1(CN1)C#C       2.32561    1.320050    0.942730   2.4927   74.22 -0.2420  0.0397  0.2818  1246.3471  0.145761 -439.010896 -439.001326 -439.000382 -439.045145  35.761 -1703.553903 -1713.546356 -1723.622268 -1581.911911
101077  gdb_101078               OCC(O)C1(CN1)C#N       2.35436    1.323480    0.946160   4.2519   68.98 -0.2698  0.0191  0.2889  1220.3623  0.135437 -455.117611 -455.108379 -455.107434 -455.151752  33.661 -1621.914355 -1631.229726 -1640.712014 -1506.581966
101078  gdb_101079               OCC(O)C1(CO1)C#C       2.32288    1.338240    0.939900   2.2450   70.49 -0.2586  0.0077  0.2664  1228.9285  0.133270 -458.893272 -458.884030 -458.883085 -458.927286  34.554 -1642.014723 -1651.324446 -1660.806735 -1526.962830
101079  gdb_101080               OCC(O)C1(CO1)C#N       2.34917    1.332030    0.942320   3.5869   65.47 -0.2745 -0.0143  0.2602  1206.7779  0.122715 -474.996048 -474.987073 -474.986129 -475.029981  32.694 -1557.903417 -1566.491505 -1575.381425 -1449.178070
101080  gdb_101081               CC(CO)C1(CC1)C=O       2.54216    1.095450    0.885320   3.2899   78.88 -0.2516 -0.0246  0.2270  1368.7721  0.180246 -424.220782 -424.210667 -424.209723 -424.255849  37.202 -1983.520808 -1995.837555 -2007.692455 -1842.643783
101081  gdb_101082               CC(CO)C1(CN1)C=O       2.15064    1.218280    1.050430   2.3719   75.32 -0.2509 -0.0297  0.2212  1263.0132  0.168882 -440.262884 -440.252829 -440.251885 -440.297813  36.469 -1861.336021 -1872.801238 -1884.063142 -1726.749773
101082  gdb_101083               CC(CO)C1(CO1)C=O       2.16456    1.228670    1.058280   1.0663   72.14 -0.2589 -0.0411  0.2178  1242.9548  0.155879 -460.144060 -460.134007 -460.133063 -460.179146  35.773 -1799.043830 -1809.621749 -1820.290657 -1671.293665
101083  gdb_101084               CCC(C)C1(CC1)C=O       2.52382    0.998810    0.966200   2.8145   86.28 -0.2455 -0.0208  0.2247  1423.2104  0.203357 -388.300807 -388.290304 -388.289359 -388.336392  38.599 -2170.070449 -2183.921455 -2196.961720 -2016.403535
101084  gdb_101085               CCC(C)C1(CN1)C=O       2.04504    1.318160    0.974070   2.8805   82.62 -0.2454 -0.0223  0.2231  1331.4869  0.192420 -404.339229 -404.329034 -404.328090 -404.374476  37.550 -2045.576429 -2058.731527 -2071.179423 -1898.074790
101085  gdb_101086               CCC(C)C1(CO1)C=O       2.06221    1.325980    0.977480   2.0525   79.27 -0.2558 -0.0355  0.2202  1313.4281  0.179556 -424.221468 -424.211345 -424.210401 -424.256772  36.820 -1983.951280 -1996.263006 -2008.117906 -1843.222974
101086  gdb_101087               CCC(O)C1(CC1)C=O       2.21878    1.247730    1.045290   3.1277   79.75 -0.2570 -0.0294  0.2275  1288.4947  0.180572 -424.233022 -424.223163 -424.222218 -424.267626  36.709 -1991.201519 -2003.678908 -2015.533180 -1850.033956
101087  gdb_101088               CCC(O)C1(CN1)C=O       2.14475    1.369420    0.960300   2.6435   75.99 -0.2466 -0.0242  0.2224  1282.4743  0.168930 -440.270033 -440.260048 -440.259104 -440.304985  36.328 -1865.822083 -1877.331225 -1888.593130 -1731.250268
101088  gdb_101089               CCC(O)C1(CO1)C=O       2.15225    1.371600    0.961630   1.6119   72.33 -0.2611 -0.0432  0.2178  1267.2019  0.156098 -460.151153 -460.141360 -460.140416 -460.186033  35.432 -1803.494751 -1814.235823 -1824.904731 -1675.615320
101089  gdb_101090               COC(C)C1(CC1)C=O       2.28201    1.292620    0.999090   2.1137   80.38 -0.2501 -0.0160  0.2341  1285.2081  0.179654 -424.220793 -424.210629 -424.209685 -424.256090  36.830 -1983.527711 -1995.813710 -2007.668610 -1842.795013
101090  gdb_101091               COC(C)C1(CN1)C=O       2.08952    1.254140    1.186950   4.0031   75.83 -0.2409 -0.0302  0.2107  1218.1521  0.167982 -440.252176 -440.242011 -440.241066 -440.287571  36.113 -1854.616655 -1866.012846 -1877.274122 -1720.322826
101091  gdb_101092               COC(C)C1(CO1)C=O       2.36109    1.309380    0.986690   1.7544   73.09 -0.2582 -0.0390  0.2192  1252.1305  0.155294 -460.136838 -460.126793 -460.125848 -460.172454  35.314 -1794.511960 -1805.094899 -1815.763180 -1667.094375
101092  gdb_101093               OCC(O)C1(CC1)C=O       2.27476    1.261330    1.046480   3.8206   72.50 -0.2532 -0.0382  0.2150  1227.1981  0.157874 -460.156450 -460.147145 -460.146201 -460.190537  34.718 -1806.818667 -1817.865963 -1828.534871 -1678.441620
101093  gdb_101094               OCC(O)C1(CN1)C=O       2.21167    1.375630    0.967200   1.6524   68.67 -0.2503 -0.0301  0.2202  1220.1137  0.146360 -476.195307 -476.185979 -476.185035 -476.229565  34.197 -1682.597613 -1692.741296 -1702.817208 -1560.705244
101094  gdb_101095               OCC(O)C1(CO1)C=O       2.20645    1.389710    0.962650   3.5257   65.05 -0.2625 -0.0518  0.2107  1206.1291  0.133396 -496.073019 -496.063830 -496.062886 -496.107214  33.434 -1618.131730 -1627.474084 -1636.957000 -1502.937393
101095  gdb_101096              CC(CO)C12CC(C1)C2       3.22299    1.049840    0.935440   1.2602   85.96 -0.2635  0.0785  0.3420  1358.0901  0.205783 -388.241172 -388.231809 -388.230864 -388.275513  35.914 -2132.648950 -2147.215316 -2160.255581 -1978.201415
101096  gdb_101097              CC(CO)C12CC(C1)O2       3.21202    1.084100    0.960610   1.6424   78.48 -0.2351  0.0728  0.3079  1301.9903  0.181338 -424.157305 -424.148112 -424.147168 -424.191433  34.912 -1943.688420 -1956.583730 -1968.438630 -1802.222163
101097  gdb_101098              CC(CO)C12CN(C1)C2       3.31548    1.036320    0.923970   1.8935   81.91 -0.2251  0.0716  0.2967  1347.0031  0.194280 -404.264348 -404.255083 -404.254139 -404.298717  35.041 -1998.587927 -2012.326609 -2024.774505 -1850.535336
101098  gdb_101099              CCC(C)C12CC(C1)C2       3.11826    1.050840    0.931940   0.1849   93.16 -0.2801  0.0845  0.3646  1420.7713  0.229199 -352.319408 -352.309831 -352.308887 -352.353967  37.176 -2318.075977 -2334.285789 -2348.512673 -2150.650301
101099  gdb_101100              CCC(C)C12CC(C1)O2       3.20493    1.094250    0.962950   1.6549   86.00 -0.2307  0.0848  0.3155  1354.3302  0.204503 -388.234916 -388.225394 -388.224450 -388.269605  36.277 -2128.723254 -2143.189846 -2156.230738 -1974.494092
101100  gdb_101101              CCC(C)C12CN(C1)C2       3.20367    1.038180    0.921120   2.0233   89.03 -0.2223  0.0724  0.2947  1409.4808  0.217741 -368.342717 -368.333243 -368.332299 -368.377292  36.296 -2184.098413 -2199.483678 -2213.117566 -2023.060151
101101  gdb_101102              CCC(O)C12CC(C1)C2       3.31134    1.047770    0.942720   1.3957   86.17 -0.2568  0.0711  0.3279  1374.5062  0.205720 -388.245912 -388.236581 -388.235636 -388.280205  35.948 -2135.623343 -2150.209789 -2163.250054 -1981.145687
101102  gdb_101103              CCC(O)C12CC(C1)O2       3.43373    1.099520    0.983380   2.0557   78.99 -0.2433  0.0770  0.3204  1299.9590  0.181346 -424.162322 -424.153241 -424.152296 -424.196252  34.779 -1946.836632 -1959.802223 -1971.656496 -1805.246129
101103  gdb_101104              CCC(O)C12CN(C1)C2       3.40594    1.033170    0.930050   1.6035   82.10 -0.2241  0.0594  0.2835  1364.9896  0.194130 -404.268329 -404.259067 -404.258123 -404.302719  35.131 -2001.086040 -2014.826605 -2027.274501 -1853.046627
101104  gdb_101105              COC(C)C12CC(C1)C2       3.12327    1.133090    0.991630   1.0586   86.85 -0.2483  0.0846  0.3330  1325.7663  0.205125 -388.235228 -388.225808 -388.224864 -388.269917  35.588 -2128.919036 -2143.449635 -2156.490527 -1974.689874
101105  gdb_101106              COC(C)C12CC(C1)O2       3.22412    1.146690    1.007300   1.2427   79.42 -0.2338  0.0805  0.3142  1277.7885  0.180400 -424.148955 -424.139577 -424.138633 -424.183721  34.709 -1938.448720 -1951.227940 -1963.082840 -1797.382814
101106  gdb_101107              COC(C)C12CN(C1)C2       3.21017    1.118480    0.979510   2.7184   82.74 -0.2228  0.0746  0.2975  1314.6392  0.193608 -404.258152 -404.248824 -404.247879 -404.292899  34.749 -1994.699881 -2008.399030 -2020.846299 -1846.884489
101107  gdb_101108              OCC(O)C12CC(C1)C2       3.44119    1.046740    0.946340   2.4721   78.73 -0.2537  0.0607  0.3143  1310.3844  0.183105 -424.169024 -424.160296 -424.159351 -424.202677  33.954 -1951.042198 -1964.229299 -1976.083572 -1809.277874
101108  gdb_101109              OCC(O)C12CC(C1)O2       3.55919    1.101860    0.990040   3.0373   71.53 -0.2487  0.0658  0.3145  1234.7209  0.158593 -460.085261 -460.076728 -460.075784 -460.118656  32.849 -1762.146928 -1773.678661 -1784.347569 -1633.335646
101109  gdb_101110              OCC(O)C12CN(C1)C2       3.54674    1.030660    0.932650   0.9192   74.74 -0.2328  0.0492  0.2819  1301.4858  0.171438 -440.190885 -440.182212 -440.181268 -440.224668  33.179 -1816.156001 -1828.488435 -1839.750339 -1680.850627
101110  gdb_101111                CC(CO)C12CC1CC2       3.25381    0.992740    0.923520   1.1533   85.56 -0.2454  0.0790  0.3244  1393.5223  0.205135 -388.261081 -388.251303 -388.250359 -388.295853  36.958 -2145.142027 -2159.447977 -2172.488869 -1990.964948
101111  gdb_101112                CC(CO)C12CC1CO2       3.29664    1.045850    0.967740   0.8713   78.56 -0.2315  0.0761  0.3076  1315.3984  0.181116 -424.179777 -424.170257 -424.169313 -424.214272  35.450 -1957.789802 -1970.479916 -1982.334816 -1816.553841
101112  gdb_101113                CC(CO)C12CC1OC2       3.38134    0.986280    0.910020   2.1175   78.10 -0.2303  0.0732  0.3035  1357.1793  0.181037 -424.174077 -424.164546 -424.163601 -424.208835  35.403 -1954.213001 -1966.896213 -1978.750485 -1813.142075
101113  gdb_101114                CC(CO)C12CCC1N2       3.30736    1.022670    0.899820   1.3786   81.84 -0.2432  0.0725  0.3157  1377.1613  0.193970 -404.306293 -404.296682 -404.295738 -404.341078  36.057 -2024.908792 -2038.430356 -2050.878252 -1877.117245
101114  gdb_101115                CC(CO)C12CCC1O2       3.38528    1.033150    0.904870   1.5366   78.21 -0.2467  0.0684  0.3150  1354.1074  0.180996 -424.188076 -424.178511 -424.177567 -424.222733  35.596 -1962.997499 -1975.659376 -1987.514276 -1821.863195
101115  gdb_101116                CC(CO)C12CN1CC2       3.34224    1.007430    0.940540   2.7921   81.69 -0.2286  0.0741  0.3027  1357.4968  0.193645 -404.299831 -404.290221 -404.289277 -404.334503  36.004 -2020.853829 -2034.376020 -2046.823916 -1872.991373
101116  gdb_101117                CCC(C)C12CC1CC2       3.11809    1.019960    0.893040   0.2983   92.86 -0.2415  0.0839  0.3254  1462.8935  0.228776 -352.338501 -352.328593 -352.327648 -352.373311  38.106 -2330.057006 -2346.059113 -2360.285370 -2162.788835
101117  gdb_101118                CCC(C)C12CC1CO2       3.09141    1.078570    0.926800   1.4702   85.89 -0.2286  0.0854  0.3140  1389.5340  0.204641 -388.257230 -388.247548 -388.246604 -388.291890  36.658 -2142.725489 -2157.091680 -2170.132572 -1988.478130
101118  gdb_101119                CCC(C)C12CC1OC2       3.23022    1.008170    0.885700   1.9859   85.18 -0.2276  0.0724  0.3000  1425.1231  0.204567 -388.251912 -388.242224 -388.241280 -388.286726  36.613 -2139.388397 -2153.750823 -2166.791715 -1985.237673
101119  gdb_101120                CCC(C)C12CCC1O2       3.27295    1.007160    0.926320   1.7245   85.64 -0.2436  0.0830  0.3266  1414.4125  0.204334 -388.266080 -388.256284 -388.255340 -388.300965  36.840 -2148.278944 -2162.573599 -2175.614491 -1994.172774
101120  gdb_101121                CCC(O)C12CC1CC2       3.28914    1.026270    0.897760   1.2181   85.94 -0.2439  0.0723  0.3162  1416.9478  0.205114 -388.266176 -388.256476 -388.255532 -388.300850  36.934 -2148.339185 -2162.694081 -2175.734973 -1994.100610
101121  gdb_101122                CCC(O)C12CC1CO2       3.25820    1.084930    0.928920   1.0016   78.93 -0.2335  0.0703  0.3038  1345.0798  0.181132 -424.183049 -424.173635 -424.172690 -424.217446  35.398 -1959.843011 -1972.599642 -1984.453914 -1818.545555
101122  gdb_101123                CCC(O)C12CC1OC2       3.41142    1.015910    0.887870   2.1855   78.33 -0.2317  0.0676  0.2993  1379.9263  0.181072 -424.178721 -424.169289 -424.168345 -424.213297  35.337 -1957.127152 -1969.872488 -1981.727388 -1815.942020
101123  gdb_101124                CCC(O)C12CCC1N2       3.40926    1.003270    0.929190   2.2170   82.30 -0.2473  0.0670  0.3143  1389.5344  0.193752 -404.310152 -404.300542 -404.299598 -404.344774  36.137 -2027.330349 -2040.852541 -2053.300437 -1879.436518
101124  gdb_101125                CCC(O)C12CCC1O2       3.45457    1.009200    0.931510   1.4814   78.69 -0.2493  0.0644  0.3138  1370.5764  0.180677 -424.191230 -424.181634 -424.180689 -424.225955  35.683 -1964.976663 -1977.619086 -1989.473359 -1823.885029
101125  gdb_101126                CCC(O)C12CN1CC2       2.99227    1.065090    0.977220   2.1168   81.79 -0.2330  0.0587  0.2917  1351.1138  0.193596 -404.303234 -404.293617 -404.292673 -404.338159  36.063 -2022.989242 -2036.507041 -2048.954937 -1875.285546
101126  gdb_101127                COC(C)C12CC1CC2       2.82738    1.125160    1.017110   1.0538   86.52 -0.2435  0.0852  0.3287  1336.9610  0.204618 -388.256197 -388.246401 -388.245456 -388.291105  36.580 -2142.077273 -2156.371928 -2169.412192 -1987.985535
101127  gdb_101128                COC(C)C12CC1CO2       2.56035    1.362180    1.079180   1.6082   78.88 -0.2355  0.0732  0.3087  1213.8466  0.180729 -424.172120 -424.162658 -424.161714 -424.206754  35.023 -1952.984966 -1965.711476 -1977.566376 -1811.836229
101128  gdb_101129                COC(C)C12CC1OC2       2.93469    1.116650    1.007220   2.7945   78.97 -0.2277  0.0740  0.3017  1300.4045  0.180484 -424.168718 -424.159167 -424.158223 -424.203582  35.047 -1950.850180 -1963.520842 -1975.375742 -1809.845770
101129  gdb_101130                COC(C)C12CCC1N2       3.22807    1.061650    0.984660   1.1931   82.87 -0.2433  0.0844  0.3277  1342.4619  0.193302 -404.298768 -404.289101 -404.288157 -404.333859  35.697 -2020.186787 -2033.673210 -2046.121106 -1872.587257
101130  gdb_101131                COC(C)C12CCC1O2       3.02676    1.180040    0.959460   1.4698   79.17 -0.2463  0.0799  0.3261  1305.4613  0.180358 -424.181161 -424.171595 -424.170651 -424.216021  35.200 -1958.658274 -1971.319524 -1983.174424 -1817.651355
101131  gdb_101132                COC(C)C12CN1CC2       3.34815    1.122220    0.981290   2.1976   82.64 -0.2254  0.0784  0.3038  1314.9590  0.193073 -404.292426 -404.282823 -404.281879 -404.327461  35.599 -2016.207125 -2029.733709 -2042.181605 -1868.572455
101132  gdb_101133                OCC(O)C12CC1CC2       3.41742    1.022480    0.898450   2.0989   78.46 -0.2467  0.0604  0.3071  1355.0165  0.182370 -424.188997 -424.179851 -424.178907 -424.223254  35.007 -1963.575435 -1976.500238 -1988.355138 -1822.190127
101133  gdb_101134                OCC(O)C12CC1CO2       3.53072    1.058610    0.938740   1.0494   71.71 -0.2327  0.0553  0.2881  1284.0389  0.158311 -460.106485 -460.097599 -460.096655 -460.140386  33.494 -1775.465179 -1786.775402 -1797.444310 -1646.971417
101134  gdb_101135                OCC(O)C12CC1OC2       3.53881    1.013560    0.887260   1.6086   71.01 -0.2388  0.0554  0.2942  1318.0699  0.158300 -460.101005 -460.092129 -460.091185 -460.135076  33.424 -1772.026430 -1783.342927 -1794.011835 -1643.639344
101135  gdb_101136                OCC(O)C12CCC1N2       3.52377    1.001450    0.931210   3.5496   74.93 -0.2493  0.0552  0.3045  1326.5483  0.171010 -440.232633 -440.223612 -440.222668 -440.266707  34.191 -1842.353246 -1854.467308 -1865.729212 -1707.230478
101136  gdb_101137                OCC(O)C12CCC1O2       2.55900    1.434040    1.027220   1.7375   70.95 -0.2541  0.0562  0.3103  1177.5771  0.158411 -460.113211 -460.104395 -460.103450 -460.146774  33.533 -1779.685805 -1791.039953 -1801.708233 -1650.979944
101137  gdb_101138                OCC(O)C12CN1CC2       2.24906    1.475230    1.175650   3.3444   74.14 -0.2407  0.0498  0.2905  1140.7801  0.171035 -440.227648 -440.218772 -440.217827 -440.261392  33.867 -1839.225114 -1851.430164 -1862.691441 -1703.895268
101138  gdb_101139                 CC(CO)C1=CCCC1       3.37952    0.847490    0.836250   1.3425   88.45 -0.2260  0.0317  0.2577  1537.9511  0.205784 -388.307167 -388.297119 -388.296175 -388.342661  36.969 -2174.061406 -2188.197929 -2201.238821 -2020.337389
101139  gdb_101140                 CC(CO)C1=CCOC1       3.56346    0.846860    0.837440   1.5064   81.55 -0.2259  0.0213  0.2472  1487.0505  0.181604 -424.223823 -424.213915 -424.212971 -424.259455  35.364 -1985.429063 -1997.875704 -2009.730604 -1844.906580
101140  gdb_101141                 CC(CO)C1=NCCO1       3.71248    0.956480    0.822400   1.1673   76.53 -0.2409  0.0298  0.2707  1430.0953  0.170849 -440.303612 -440.293892 -440.292948 -440.339162  34.230 -1886.893208 -1898.568640 -1909.830544 -1752.696643
101141  gdb_101142                 CCC(C)C1=CCCC1       3.25088    0.848500    0.836870   0.2086   95.80 -0.2231  0.0362  0.2593  1602.5304  0.229293 -352.385204 -352.374967 -352.374023 -352.420846  38.182 -2359.363559 -2375.159216 -2389.386100 -2192.617475
101142  gdb_101143                 CCC(C)C1=CCOC1       3.42327    0.850070    0.836780   1.8874   88.81 -0.2234  0.0256  0.2490  1551.1762  0.205138 -388.301945 -388.291859 -388.290915 -388.337674  36.582 -2170.784554 -2184.897232 -2197.938124 -2017.208002
101143  gdb_101144                 CCC(C)C1=NCCO1       3.58980    0.952560    0.820330   1.1699   83.80 -0.2392  0.0314  0.2706  1497.6814  0.194244 -404.381443 -404.371490 -404.370546 -404.417369  35.480 -2072.066093 -2085.373049 -2097.820945 -1924.990534
101144  gdb_101145                 CCC(O)C1=CCCC1       3.53157    0.854480    0.825120   1.5924   88.61 -0.2322  0.0268  0.2590  1560.6213  0.205593 -388.311064 -388.301018 -388.300074 -388.346566  37.055 -2176.506809 -2190.644587 -2203.685479 -2022.787812
101145  gdb_101146                 CCC(O)C1=CCOC1       3.81568    0.895490    0.769690   2.2294   81.29 -0.2306  0.0097  0.2403  1524.9458  0.181589 -424.228512 -424.218728 -424.217783 -424.263922  35.301 -1988.371453 -2000.895905 -2012.750178 -1847.709663
101146  gdb_101147                 CCC(O)C1=NCCO1       3.65220    0.990040    0.836010   3.0184   77.09 -0.2538  0.0200  0.2738  1428.9901  0.170941 -440.309475 -440.299919 -440.298975 -440.344762  34.009 -1890.572293 -1902.350637 -1913.612541 -1756.210693
101147  gdb_101148                 COC(C)C1=CCCC1       3.34180    0.896540    0.879920   0.9328   89.26 -0.2281  0.0300  0.2580  1507.5125  0.205090 -388.300796 -388.290695 -388.289750 -388.336595  36.644 -2170.063546 -2184.166811 -2197.207076 -2016.530919
101148  gdb_101149                 COC(C)C1=CCOC1       3.45950    0.916870    0.874130   2.7440   82.27 -0.2248  0.0193  0.2441  1452.4640  0.180906 -424.217186 -424.207244 -424.206299 -424.253053  35.058 -1981.264286 -1993.689592 -2005.543864 -1840.889268
101149  gdb_101150                 COC(C)C1=NCCO1       2.72543    1.259330    0.928760   2.1494   77.35 -0.2433  0.0192  0.2625  1306.9120  0.170357 -440.293480 -440.283827 -440.282883 -440.328999  33.872 -1880.535286 -1892.252762 -1903.514666 -1746.319269
101150  gdb_101151                 OCC(O)C1=CCCC1       3.68747    0.854450    0.823300   2.6752   81.39 -0.2377  0.0142  0.2519  1494.8511  0.182845 -424.234636 -424.225171 -424.224227 -424.269596  35.128 -1992.214318 -2004.938946 -2016.793846 -1851.270149
101151  gdb_101152                 OCC(O)C1=CCOC1       3.96544    0.892270    0.770970   1.5967   74.00 -0.2387 -0.0016  0.2371  1458.7412  0.158781 -460.151349 -460.142110 -460.141166 -460.186288  33.396 -1803.617743 -1814.706455 -1825.375363 -1675.775335
101152  gdb_101153                 OCC(O)C1=NCCN1       2.65446    1.284260    0.911790   3.8980   73.17 -0.2267  0.0133  0.2400  1274.1832  0.161033 -456.352565 -456.343728 -456.342783 -456.386450  32.881 -1769.007484 -1780.347827 -1791.016108 -1640.143491
101153  gdb_101154                 OCC(O)C1=NCCO1       3.79256    0.985370    0.844300   3.7686   69.65 -0.2559  0.0120  0.2678  1361.6827  0.148121 -476.232432 -476.223404 -476.222460 -476.267168  32.156 -1705.893884 -1716.225820 -1726.301732 -1584.301465
101154  gdb_101155                CC(CO)C1C(C)C1C       2.28594    1.051650    0.856780   1.3182   89.17 -0.2587  0.0745  0.3332  1501.6865  0.226874 -389.481047 -389.469684 -389.468740 -389.517354  41.570 -2282.830051 -2297.918505 -2312.145389 -2116.245237
101155  gdb_101156                CC(CO)C1C(C)C1O       2.37898    1.066330    0.879090   2.8421   81.83 -0.2443  0.0633  0.3076  1435.7549  0.203508 -425.406832 -425.395839 -425.394895 -425.442927  40.149 -2099.926238 -2113.469137 -2126.510029 -1946.323330
101156  gdb_101157                CC(CO)C1C(C)N1C       2.40378    1.062490    0.874090   0.6203   85.92 -0.2122  0.0730  0.2852  1458.4924  0.214947 -405.513354 -405.502139 -405.501195 -405.549519  40.730 -2154.498813 -2168.790958 -2182.424846 -1994.202267
101157  gdb_101158                CC(CO)C1C(O)C1O       2.46742    1.071230    0.895300   1.9921   74.27 -0.2383  0.0432  0.2815  1374.1321  0.180154 -461.331082 -461.320581 -461.319636 -461.366683  38.557 -1916.059198 -1928.133099 -1939.987372 -1775.261239
101158  gdb_101159                CC(CO)N1C(C)C1C       2.28146    1.201750    0.965380   3.0264   86.16 -0.2268  0.0705  0.2973  1370.3006  0.215507 -405.522144 -405.511345 -405.510401 -405.557629  40.132 -2160.014617 -2174.567806 -2188.201694 -1999.291365
101159  gdb_101160                CC1C(C(O)CO)N1C       2.52612    1.054650    0.871650   1.3828   78.96 -0.2230  0.0602  0.2832  1418.7395  0.191943 -441.441881 -441.431147 -441.430203 -441.477866  38.928 -1973.315630 -1986.131873 -1998.579769 -1826.021070
101160  gdb_101161                CC1C(C)C1C(O)CO       2.42517    1.037250    0.856060   2.6227   82.14 -0.2505  0.0644  0.3149  1461.9447  0.203944 -425.410307 -425.399462 -425.398518 -425.446387  39.751 -2102.106832 -2115.742602 -2128.783494 -1948.494511
101161  gdb_101162                CC1C(O)C1C(O)CO       2.01249    1.394360    0.982230   1.8021   74.62 -0.2433  0.0511  0.2944  1275.7482  0.180849 -461.335327 -461.324979 -461.324035 -461.370472  38.149 -1918.722974 -1930.892884 -1942.747784 -1777.638871
101162  gdb_101163                CCC(C)C1C(C)C1C       2.23577    1.048750    0.852280   0.1323   96.19 -0.2560  0.0761  0.3321  1564.5009  0.250292 -353.558764 -353.547169 -353.546225 -353.595369  42.829 -2467.931401 -2484.652006 -2500.064882 -2288.418646
101163  gdb_101164                CCC(C)C1C(C)C1O       2.29237    1.067090    0.873020   1.1955   89.05 -0.2431  0.0587  0.3018  1496.8475  0.226677 -389.483252 -389.471967 -389.471023 -389.519681  41.504 -2284.213709 -2299.351108 -2313.577992 -2117.705451
101164  gdb_101165                CCC(C)C1C(C)N1C       2.33022    1.066130    0.866510   1.3473   92.88 -0.2100  0.0739  0.2839  1521.0044  0.238369 -369.591084 -369.579624 -369.578679 -369.627556  42.001 -2339.608321 -2355.524459 -2370.343711 -2166.389481
101165  gdb_101166                CCC(C)C1C(O)C1O       2.41217    1.074160    0.892470   2.0313   81.91 -0.2298  0.0511  0.2809  1435.8979  0.203547 -425.406565 -425.395808 -425.394864 -425.442771  39.716 -2099.758693 -2113.449684 -2126.490577 -1946.225439
101166  gdb_101167                CCC(O)C1C(C)C1C       2.33687    1.046180    0.859880   1.4589   89.34 -0.2519  0.0729  0.3248  1518.3647  0.226660 -389.486221 -389.474782 -389.473838 -389.522889  41.705 -2286.076783 -2301.117546 -2315.344430 -2119.718499
101167  gdb_101168                CCC(O)C1C(C)C1O       2.52923    1.043920    0.885470   2.5850   82.15 -0.2457  0.0600  0.3057  1450.2043  0.204289 -425.414184 -425.403698 -425.402754 -425.449554  39.282 -2104.539684 -2118.400731 -2131.441623 -1950.481832
101168  gdb_101169                CCC(O)C1C(C)N1C       2.44285    1.060250    0.874130   1.4261   86.14 -0.2153  0.0714  0.2867  1476.8031  0.214740 -405.518444 -405.507164 -405.506220 -405.554905  40.841 -2157.692834 -2171.944191 -2185.578079 -1997.582030
101169  gdb_101170                CCC(O)C1C(O)C1O       2.48484    1.078180    0.904590   2.3183   75.04 -0.2335  0.0498  0.2833  1386.7828  0.180113 -461.331584 -461.321167 -461.320223 -461.367171  38.436 -1916.374208 -1928.500819 -1940.355719 -1775.567463
101170  gdb_101171                COC(C)C1C(C)C1C       2.04230    1.244110    1.063730   1.2324   89.94 -0.2436  0.0738  0.3174  1364.6999  0.226428 -389.472869 -389.461491 -389.460547 -389.509461  41.155 -2277.698283 -2292.777324 -2307.004208 -2111.292309
101171  gdb_101172                COC(C)C1C(C)C1O       2.28505    1.176950    0.937610   1.2357   82.53 -0.2403  0.0702  0.3105  1384.3820  0.202739 -425.400266 -425.389134 -425.388190 -425.437151  39.854 -2095.806014 -2109.261689 -2122.302581 -1942.698838
101172  gdb_101173                COC(C)C1C(C)N1C       2.32013    1.165270    0.925020   1.8800   86.42 -0.2140  0.0727  0.2867  1414.5882  0.214181 -405.506190 -405.494835 -405.493891 -405.543154  40.452 -2150.003339 -2164.207632 -2177.841521 -1990.208172
101173  gdb_101174                COC(C)C1C(O)C1O       2.26076    1.348000    1.103120   2.9926   74.92 -0.2280  0.0644  0.2923  1222.6885  0.180589 -461.325314 -461.315314 -461.314370 -461.360225  37.191 -1912.439727 -1924.828009 -1936.682909 -1771.208786
101174  gdb_101175                OCC(O)C1C(O)C1O       2.58342    1.071680    0.902110   4.1873   67.89 -0.2431  0.0439  0.2870  1329.5435  0.157255 -497.255266 -497.245383 -497.244439 -497.290361  36.565 -1732.150743 -1742.834711 -1753.503619 -1604.150202
101175  gdb_101176                CC(CO)C1C2CC1C2       3.39889    0.959420    0.877830   1.2905   86.34 -0.2629  0.0783  0.3411  1432.2699  0.206066 -388.234092 -388.224809 -388.223864 -388.268510  35.503 -2128.206186 -2142.822753 -2155.863018 -1973.806969
101176  gdb_101177                CC(CO)C1C2CC1O2       3.48361    0.944980    0.867210   1.7866   78.60 -0.2344  0.0706  0.3050  1402.6005  0.181389 -424.145740 -424.136538 -424.135594 -424.180193  34.527 -1936.431278 -1949.320940 -1961.175841 -1795.168962
101177  gdb_101178                CCC(C)C1C2CC1C2       3.27071    0.962170    0.875610   0.0912   93.50 -0.2851  0.0878  0.3729  1494.8649  0.229600 -352.312025 -352.302567 -352.301623 -352.346593  36.720 -2313.443078 -2329.727564 -2343.954448 -2146.023049
101178  gdb_101179                CCC(C)C1C2CC1O2       3.34880    0.948450    0.865280   2.0584   85.67 -0.2323  0.0761  0.3085  1465.1178  0.204918 -388.223793 -388.214409 -388.213465 -388.258396  35.752 -2121.743471 -2136.296660 -2149.337552 -1967.460343
101179  gdb_101180                CCC(O)C1C2CC1C2       3.51123    0.953150    0.881330   1.3884   86.52 -0.2582  0.0761  0.3342  1452.2154  0.205934 -388.238803 -388.229541 -388.228597 -388.273211  35.578 -2131.162381 -2145.792126 -2158.833018 -1976.756889
101180  gdb_101181                CCC(O)C1C2CC1O2       3.60731    0.937900    0.869980   1.4455   78.74 -0.2348  0.0659  0.3008  1423.5386  0.181281 -424.149980 -424.140812 -424.139868 -424.184389  34.587 -1939.091916 -1952.002914 -1963.857814 -1797.801990
101181  gdb_101182                COC(C)C1C2CC1C2       3.27530    1.031130    0.927760   1.0093   87.04 -0.2473  0.0874  0.3347  1397.1841  0.205432 -388.228278 -388.218925 -388.217981 -388.263239  35.189 -2124.557849 -2139.130490 -2152.171382 -1970.499369
101182  gdb_101183                COC(C)C1C2CC1O2       3.35265    1.017670    0.917100   2.8119   79.25 -0.2339  0.0783  0.3122  1366.6490  0.180738 -424.139336 -424.130070 -424.129125 -424.174303  34.218 -1932.412710 -1945.262212 -1957.116485 -1791.472934
101183  gdb_101184                COC(C)C1C2CN1C2       3.43077    1.038950    0.938020   1.4183   83.58 -0.2279  0.0849  0.3128  1364.9826  0.193935 -404.252743 -404.243529 -404.242585 -404.287394  34.372 -1991.305685 -2005.076370 -2017.524266 -1843.430052
101184  gdb_101185                OCC(O)C1C2CC1C2       3.68435    0.947640    0.879850   2.4755   79.13 -0.2542  0.0641  0.3182  1391.0569  0.183319 -424.162213 -424.153563 -424.152619 -424.195997  33.567 -1946.768234 -1960.004281 -1971.859181 -1805.086114
101185  gdb_101186                OCC(O)C1C2CC1O2       3.78054    0.932410    0.868230   0.6806   71.48 -0.2427  0.0548  0.2975  1362.5091  0.158575 -460.072837 -460.064257 -460.063313 -460.106683  32.617 -1754.350757 -1765.852997 -1776.521905 -1625.822481
101186  gdb_101187                OCC(O)C1C2CN1C2       3.96518    0.957690    0.894690   2.8271   75.66 -0.2439  0.0619  0.3058  1352.4035  0.171922 -440.188311 -440.179763 -440.178818 -440.222016  32.746 -1814.540792 -1826.951665 -1838.212942 -1679.186474
101187  gdb_101188                CC(CO)C1C2CCC12       2.91869    1.022930    0.925190   1.4147   85.30 -0.2487  0.0787  0.3274  1395.0125  0.205623 -388.256706 -388.247081 -388.246137 -388.291366  36.447 -2142.396675 -2156.798634 -2169.839526 -1988.149315
101188  gdb_101189                CC(CO)C1C2CCN12       2.95988    1.056370    0.947300   0.4971   81.51 -0.2253  0.0744  0.2997  1349.7217  0.194068 -404.294160 -404.284682 -404.283737 -404.328676  35.583 -2017.295225 -2030.900248 -2043.347517 -1869.334878
101189  gdb_101190                CC(CO)C1C2COC12       3.06389    1.025060    0.931670   1.9457   78.19 -0.2331  0.0737  0.3067  1349.4200  0.181436 -424.171946 -424.162512 -424.161568 -424.206789  34.884 -1952.875779 -1965.619859 -1977.474759 -1811.858191
101190  gdb_101191                CC(CO)N1C2CCC12       3.01636    1.158470    1.033700   2.7936   82.22 -0.2442  0.0818  0.3260  1268.7155  0.194192 -404.299222 -404.290109 -404.289165 -404.333133  35.040 -2020.471676 -2034.305739 -2046.753635 -1872.131686
101191  gdb_101192                CCC(C)C1C2CCC12       2.83107    1.021650    0.919660   0.2479   92.36 -0.2460  0.0843  0.3303  1457.5401  0.228982 -352.334709 -352.324843 -352.323899 -352.369698  37.737 -2327.677492 -2343.705954 -2357.932838 -2160.521645
101192  gdb_101193                CCC(C)C1C2COC12       2.88260    1.041410    0.933560   1.5857   85.22 -0.2315  0.0777  0.3092  1402.6331  0.204891 -388.250224 -388.240598 -388.239654 -388.285165  36.139 -2138.329161 -2152.730493 -2165.771385 -1984.258132
101193  gdb_101194                CCC(O)C1C2CCC12       3.08066    0.997780    0.927560   1.5837   85.47 -0.2444  0.0764  0.3208  1418.4227  0.205429 -388.260948 -388.251248 -388.250303 -388.296106  36.590 -2145.058568 -2159.413464 -2172.453728 -1991.123708
101194  gdb_101195                CCC(O)C1C2CCN12       3.27343    1.005750    0.943030   1.5605   81.75 -0.2307  0.0717  0.3025  1381.6486  0.193966 -404.298261 -404.288737 -404.287793 -404.332855  35.696 -2019.868640 -2033.444797 -2045.892693 -1871.957238
101195  gdb_101196                CCC(O)C1C2COC12       3.74401    1.029280    0.956250   2.4526   78.47 -0.2419  0.0648  0.3067  1332.3530  0.182440 -424.177439 -424.168557 -424.167612 -424.211241  34.068 -1956.322686 -1969.413151 -1981.267424 -1814.651862
101196  gdb_101197                COC(C)C1C2CCC12       2.86132    1.094980    0.971580   0.9039   85.93 -0.2437  0.0824  0.3261  1363.1512  0.204967 -388.250177 -388.240486 -388.239542 -388.285349  36.133 -2138.299668 -2152.660212 -2165.701104 -1984.373593
101197  gdb_101198                COC(C)C1C2CCN12       2.97573    1.100190    0.983990   2.0862   82.08 -0.2271  0.0764  0.3035  1331.3094  0.193346 -404.286316 -404.276748 -404.275804 -404.321300  35.314 -2012.373045 -2025.921592 -2038.369488 -1864.706372
101198  gdb_101199                COC(C)C1C2COC12       2.86224    1.148750    1.000830   0.6582   78.66 -0.2355  0.0757  0.3112  1293.7129  0.181079 -424.165706 -424.156320 -424.155376 -424.200650  34.445 -1948.960123 -1961.734324 -1973.589224 -1808.005914
101199  gdb_101200                OCC(O)C1C2CCC12       3.27446    0.984960    0.922650   2.7795   78.23 -0.2484  0.0660  0.3144  1362.4305  0.182812 -424.184768 -424.175665 -424.174721 -424.219396  34.599 -1960.921699 -1973.873485 -1985.728385 -1819.769197
101200  gdb_101201                OCC(O)C1C2CCN12       3.43641    1.000760    0.939890   1.4810   74.53 -0.2379  0.0591  0.2970  1322.2081  0.171201 -440.221530 -440.212567 -440.211623 -440.255590  33.798 -1835.386014 -1847.536471 -1858.798375 -1700.254461
101201  gdb_101202                OCC(O)C1C2COC12       3.80767    1.045860    0.965450   3.5583   70.92 -0.2468  0.0575  0.3043  1258.8574  0.159695 -460.101573 -460.093260 -460.092316 -460.134770  32.078 -1772.382855 -1784.052640 -1794.721548 -1643.447326
101202  gdb_101203               CC(CO)C1CC(=N)O1       3.47186    0.887770    0.761920   1.4748   77.12 -0.2623  0.0267  0.2889  1503.9476  0.169910 -440.285675 -440.276057 -440.275113 -440.320569  35.225 -1875.637579 -1887.377017 -1898.638921 -1741.029368
101203  gdb_101204               CC(CO)C1CC(=O)C1       3.84333    0.800630    0.697300   3.1253   79.68 -0.2404 -0.0170  0.2234  1601.9076  0.180003 -424.233686 -424.223680 -424.222736 -424.269102  36.638 -1991.618185 -2004.003330 -2015.858230 -1850.960160
101204  gdb_101205               CC(CO)C1CC(=O)N1       3.64983    0.844640    0.733170   4.1864   76.54 -0.2473  0.0355  0.2828  1536.4241  0.169618 -440.306025 -440.296156 -440.295212 -440.341221  35.846 -1888.407387 -1899.989320 -1911.251224 -1753.988684
101205  gdb_101206               CC(CO)C1CC(=O)O1       3.48431    0.887000    0.762180   2.9675   71.99 -0.2742  0.0088  0.2830  1478.7354  0.157872 -460.190634 -460.181185 -460.180241 -460.225399  34.226 -1828.269434 -1839.226369 -1849.895277 -1700.317839
101206  gdb_101207               CC(CO)N1CC(=O)C1       3.37462    0.959050    0.830370   1.9206   76.68 -0.2448 -0.0309  0.2138  1404.4791  0.168984 -440.270335 -440.260888 -440.259944 -440.304884  34.924 -1866.011591 -1877.858333 -1889.120237 -1731.186889
101207  gdb_101208               CCC(C)C1CC(=N)O1       3.97055    0.842790    0.825900   2.8825   84.09 -0.2582  0.0303  0.2885  1524.1301  0.193291 -404.361866 -404.351965 -404.351020 -404.397309  36.445 -2059.781350 -2073.120936 -2085.568205 -1912.402703
101208  gdb_101209               CCC(C)C1CC(=O)C1       3.66942    0.805280    0.697750   3.0003   86.79 -0.2387 -0.0156  0.2231  1665.2658  0.203518 -388.311918 -388.301713 -388.300769 -388.347545  37.868 -2177.042702 -2191.080705 -2204.121597 -2023.402143
101209  gdb_101210               CCC(C)C1CC(=O)N1       4.09422    0.805630    0.785180   3.9362   83.30 -0.2453  0.0365  0.2818  1564.2782  0.193206 -404.382859 -404.372773 -404.371829 -404.418511  36.994 -2072.954646 -2086.178143 -2098.626039 -1925.707149
101210  gdb_101211               CCC(C)C1CC(=O)O1       3.98724    0.843580    0.826380   4.1197   78.95 -0.2725  0.0128  0.2853  1498.7641  0.181273 -424.266944 -424.257221 -424.256276 -424.302221  35.446 -2012.487879 -2025.050609 -2036.904882 -1871.742630
101211  gdb_101212               CCC(C)N1CC(=O)C1       2.76200    1.037270    0.787220   2.7849   84.14 -0.2280 -0.0216  0.2064  1481.2866  0.191873 -404.343279 -404.333345 -404.332401 -404.378355  36.770 -2048.117840 -2061.436718 -2073.884615 -1900.508898
101212  gdb_101213               CCC(O)C1CC(=N)O1       4.13241    0.871330    0.859510   2.5831   77.19 -0.2649  0.0253  0.2902  1448.5958  0.169911 -440.292008 -440.282536 -440.281592 -440.326729  34.993 -1879.611593 -1891.442648 -1902.704552 -1744.894824
101213  gdb_101214               CCC(O)C1CC(=O)C1       3.93610    0.802070    0.706400   3.1554   79.80 -0.2411 -0.0187  0.2224  1614.3315  0.179836 -424.239164 -424.229142 -424.228197 -424.274861  36.714 -1995.055679 -2007.430784 -2019.285056 -1854.573984
101214  gdb_101215               CCC(O)C1CC(=O)N1       4.31701    0.830720    0.810740   3.5789   76.46 -0.2541  0.0229  0.2770  1491.0634  0.170035 -440.313233 -440.303700 -440.302756 -440.347905  35.321 -1892.930472 -1904.723248 -1915.985152 -1758.182954
101215  gdb_101216               CCC(O)C1CC(=O)O1       4.12292    0.875160    0.865700   3.5246   72.04 -0.2777  0.0079  0.2856  1419.1923  0.157925 -460.197166 -460.187859 -460.186915 -460.231802  33.952 -1832.368323 -1843.414364 -1854.083272 -1704.335779
101216  gdb_101217               COC(C)C1CC(=N)O1       3.64941    0.918280    0.797600   2.9068   77.74 -0.2591  0.0290  0.2882  1473.4542  0.169077 -440.279124 -440.269371 -440.268427 -440.314489  34.993 -1871.526767 -1883.181492 -1894.443396 -1737.214113
101217  gdb_101218               COC(C)C1CC(=O)C1       3.13546    0.950990    0.846680   4.0944   79.95 -0.2344 -0.0095  0.2249  1443.9937  0.179689 -424.230029 -424.220064 -424.219120 -424.265532  36.179 -1989.323384 -2001.734257 -2013.589157 -1848.719953
101218  gdb_101219               COC(C)C1CC(=O)N1       3.67882    0.885770    0.767090   3.9749   76.91 -0.2465  0.0350  0.2815  1502.6313  0.168951 -440.300787 -440.290830 -440.289885 -440.336466  35.560 -1885.120495 -1896.647208 -1907.908484 -1751.004879
101219  gdb_101220               COC(C)C1CC(=O)O1       3.67550    0.915990    0.797160   3.9931   72.57 -0.2686  0.0109  0.2795  1448.9130  0.157083 -460.184145 -460.174577 -460.173633 -460.219345  33.968 -1824.197528 -1835.079789 -1845.748698 -1696.518900
101220  gdb_101221               OCC(O)C1CC(=N)O1       4.26689    0.867280    0.864050   1.1949   69.72 -0.2651  0.0166  0.2817  1382.9211  0.147082 -476.213994 -476.205056 -476.204112 -476.248181  33.095 -1694.323873 -1704.712285 -1714.788197 -1572.386952
101221  gdb_101222               OCC(O)C1CC(=O)C1       4.18337    0.794220    0.702310   2.4040   72.53 -0.2485 -0.0255  0.2229  1554.3216  0.157042 -460.161811 -460.152341 -460.151397 -460.196974  34.806 -1810.182742 -1821.126499 -1831.795407 -1682.480896
101222  gdb_101223               OCC(O)C1CC(=O)N1       4.42669    0.830700    0.816950   1.9372   69.01 -0.2623  0.0140  0.2763  1420.6491  0.147197 -476.235746 -476.226763 -476.225819 -476.269864  33.390 -1707.973449 -1718.333623 -1728.409535 -1585.993229
101223  gdb_101224               OCC(O)C1CC(=O)O1       4.26493    0.870340    0.867190   2.4131   64.66 -0.2703 -0.0014  0.2689  1355.8541  0.135030 -496.118776 -496.109989 -496.109045 -496.152873  32.122 -1646.844660 -1656.439272 -1665.922188 -1531.588827
101224  gdb_101225                CC(CO)C1CC(C)C1       3.47524    0.771790    0.686200   1.3984   89.83 -0.2616  0.0794  0.3409  1750.8073  0.227605 -389.487071 -389.476308 -389.475364 -389.523044  39.984 -2286.610166 -2302.075125 -2316.302009 -2119.815763
101225  gdb_101226                CC(CO)C1CC(C)O1       3.03372    0.885940    0.779210   0.9032   82.49 -0.2419  0.0775  0.3194  1574.5807  0.203953 -425.415906 -425.405406 -425.404461 -425.451808  38.310 -2105.620255 -2119.472516 -2132.512780 -1951.896237
101226  gdb_101227                CC(CO)C1CC(O)C1       3.56071    0.769400    0.684740   2.6731   82.55 -0.2537  0.0751  0.3288  1686.9739  0.204174 -425.411366 -425.400897 -425.399953 -425.447019  38.757 -2102.771364 -2116.643078 -2129.683970 -1948.891097
101227  gdb_101228                CC(CO)N1CC(O)C1       2.85159    0.999230    0.879560   1.8271   79.10 -0.2344  0.0677  0.3020  1412.8643  0.193338 -441.450934 -441.441079 -441.440135 -441.485798  36.907 -1978.996469 -1992.364293 -2004.812189 -1830.998471
101228  gdb_101229                CC1CC(C1)C(O)CO       3.77875    0.791590    0.713310   2.4119   82.31 -0.2544  0.0646  0.3189  1659.9994  0.204845 -425.414467 -425.404322 -425.403378 -425.449783  38.050 -2104.717269 -2118.792296 -2131.833188 -1950.625532
101229  gdb_101230                CC1CC(O1)C(O)CO       4.00841    0.828840    0.729430   0.8104   75.39 -0.2445  0.0597  0.3042  1586.0755  0.180701 -461.342663 -461.332533 -461.331589 -461.378443  36.716 -1923.326380 -1935.633087 -1947.487987 -1782.640745
101230  gdb_101231                CCC(C)C1CC(C)C1       3.32141    0.777580    0.687510   0.1325   97.01 -0.2761  0.0861  0.3622  1813.5706  0.251014 -353.565280 -353.554287 -353.553343 -353.601574  41.243 -2472.020250 -2489.118615 -2504.531491 -2292.312340
101231  gdb_101232                CCC(C)C1CC(C)O1       3.50581    0.842700    0.816680   1.4009   89.57 -0.2392  0.0839  0.3231  1607.6761  0.227349 -389.492136 -389.481403 -389.480459 -389.528507  39.527 -2289.788499 -2305.272283 -2319.499167 -2123.243845
101232  gdb_101233                CCC(C)C1CC(O)C1       3.37673    0.778030    0.686590   1.3258   89.69 -0.2522  0.0781  0.3303  1748.5324  0.227580 -389.489679 -389.478975 -389.478031 -389.525680  40.020 -2288.246709 -2303.748691 -2317.975575 -2121.469877
101233  gdb_101234                CCC(O)C1CC(C)C1       3.56547    0.771000    0.692450   1.5206   89.92 -0.2543  0.0722  0.3264  1766.7852  0.227454 -389.492364 -389.481595 -389.480651 -389.528466  40.069 -2289.931571 -2305.392765 -2319.619649 -2123.218117
101234  gdb_101235                CCC(O)C1CC(C)O1       3.60606    0.895840    0.856500   1.6227   82.54 -0.2514  0.0777  0.3291  1510.1559  0.204502 -425.424384 -425.414259 -425.413315 -425.459742  37.712 -2110.940276 -2125.027853 -2138.068745 -1956.874894
101235  gdb_101236                CCC(O)C1CC(O)C1       3.69831    0.762320    0.684300   1.4750   82.30 -0.2554  0.0672  0.3227  1711.0911  0.204150 -425.417273 -425.406865 -425.405921 -425.452929  38.769 -2106.478060 -2120.388052 -2133.428944 -1952.599675
101236  gdb_101237                COC(C)C1CC(C)C1       2.77559    0.946590    0.830080   1.0887   90.13 -0.2482  0.0825  0.3307  1567.9495  0.227240 -389.482534 -389.471791 -389.470847 -389.518708  39.538 -2283.763157 -2299.240667 -2313.467551 -2117.094884
101237  gdb_101238                COC(C)C1CC(C)O1       3.11224    0.912730    0.820730   1.3209   82.90 -0.2406  0.0857  0.3263  1541.9238  0.203220 -425.409839 -425.399251 -425.398307 -425.446270  38.023 -2101.813158 -2115.610198 -2128.651090 -1948.421093
101238  gdb_101239                COC(C)C1CC(O)C1       2.29963    1.308290    1.028820   3.0814   81.97 -0.2364  0.0703  0.3066  1292.6005  0.204532 -425.409198 -425.399145 -425.398201 -425.444186  37.664 -2101.410924 -2115.543682 -2128.584574 -1947.113364
101239  gdb_101240                OCC(O)C1CC(O)C1       3.93578    0.753920    0.679480   1.3059   74.98 -0.2574  0.0570  0.3144  1650.7888  0.181418 -461.340421 -461.330578 -461.329633 -461.375533  36.832 -1921.919505 -1934.406307 -1946.260579 -1780.814694
101240  gdb_101241                CC(CO)C1CC1(C)C       2.52965    0.953040    0.827860   1.3733   89.77 -0.2573  0.0776  0.3349  1555.7073  0.226277 -389.486148 -389.474869 -389.473924 -389.522223  41.921 -2286.030975 -2301.172139 -2315.398396 -2119.300578
101241  gdb_101242                CC(CO)C1CC1(C)O       2.57453    0.958390    0.828870   1.0547   82.63 -0.2476  0.0757  0.3234  1503.0893  0.202625 -425.411100 -425.400130 -425.399186 -425.446850  40.768 -2102.604446 -2116.161778 -2129.202670 -1948.785048
101242  gdb_101243                CC(CO)C1OC1(C)C       2.71138    0.917910    0.817760   1.1126   82.30 -0.2529  0.0674  0.3203  1541.4573  0.202098 -425.416918 -425.405758 -425.404814 -425.453361  40.506 -2106.255294 -2119.693399 -2132.734291 -1952.870759
101243  gdb_101244                CC(CO)N1CC1(C)C       2.30180    1.143320    1.011460   2.7738   86.52 -0.2341  0.0743  0.3085  1371.1459  0.215048 -405.528315 -405.517583 -405.516638 -405.563629  40.425 -2163.886975 -2178.482207 -2192.115468 -2003.056419
101244  gdb_101245                CC1(C)CC1C(O)CO       3.17832    0.869820    0.806060   2.6034   82.65 -0.2507  0.0638  0.3145  1546.7057  0.203402 -425.415220 -425.404488 -425.403544 -425.450859  40.074 -2105.189784 -2118.896463 -2131.937355 -1951.300731
101245  gdb_101246                CC1(C)NC1C(O)CO       3.28382    0.853400    0.807630   1.0604   79.41 -0.2398  0.0616  0.3014  1539.8194  0.192234 -441.459843 -441.449255 -441.448311 -441.495597  39.133 -1984.586946 -1997.494806 -2009.942702 -1837.147432
101246  gdb_101247                CC1(C)OC1C(O)CO       3.35147    0.850590    0.812680   1.2499   75.73 -0.2591  0.0558  0.3149  1522.9458  0.179208 -461.344402 -461.333804 -461.332860 -461.380414  38.572 -1924.417618 -1936.430651 -1948.285551 -1783.877565
101247  gdb_101248                CC1(O)CC1C(O)CO       3.25273    0.875290    0.806640   2.6353   75.48 -0.2500  0.0629  0.3129  1491.7465  0.179648 -461.340133 -461.329671 -461.328727 -461.375519  38.963 -1921.738782 -1933.837156 -1945.692056 -1780.805909
101248  gdb_101249                CCC(C)C1CC1(C)C       2.92802    0.855150    0.799820   0.0532   96.99 -0.2543  0.0817  0.3361  1668.1823  0.249720 -353.564024 -353.552526 -353.551582 -353.600358  43.167 -2471.232098 -2488.013572 -2503.426448 -2291.549289
101249  gdb_101250                CCC(C)C1CC1(C)O       2.98606    0.858400    0.800000   1.3056   89.81 -0.2452  0.0770  0.3222  1614.3780  0.225957 -389.489010 -389.477789 -389.476845 -389.525071  42.069 -2287.826905 -2303.004466 -2317.231350 -2121.087724
101250  gdb_101251                CCC(C)C1OC1(C)C       3.00896    0.858310    0.814740   1.6668   89.83 -0.2534  0.0825  0.3359  1625.9761  0.225524 -389.495824 -389.484432 -389.483488 -389.532297  41.767 -2292.102752 -2307.173008 -2321.399892 -2125.622104
101251  gdb_101252                CCC(O)C1CC1(C)C       3.09211    0.869480    0.807110   1.3801   90.02 -0.2523  0.0750  0.3273  1612.7556  0.226086 -389.491381 -389.480062 -389.479117 -389.527597  42.033 -2289.314729 -2304.430794 -2318.657050 -2122.672812
101252  gdb_101253                CCC(O)C1CC1(C)O       3.16638    0.874750    0.807180   1.4905   82.80 -0.2453  0.0733  0.3187  1558.0870  0.202315 -425.416403 -425.405349 -425.404405 -425.452406  40.928 -2105.932127 -2119.436748 -2132.477640 -1952.271488
101253  gdb_101254                CCC(O)C1NC1(C)C       3.14072    0.862280    0.810180   2.2374   86.65 -0.2384  0.0719  0.3103  1599.2255  0.214611 -405.536024 -405.524711 -405.523766 -405.572797  41.279 -2168.724442 -2182.955091 -2196.588352 -2008.809421
101254  gdb_101255                CCC(O)C1OC1(C)C       3.15352    0.856990    0.821430   1.1273   82.90 -0.2538  0.0687  0.3225  1580.9745  0.201806 -425.420912 -425.409705 -425.408761 -425.457460  40.615 -2108.761565 -2122.170177 -2135.211069 -1955.442918
101255  gdb_101256                COC(C)C1CC1(C)C       2.61379    1.065940    0.881170   1.1532   90.43 -0.2427  0.0789  0.3216  1484.1748  0.225932 -389.479427 -389.468177 -389.467232 -389.515796  41.431 -2281.813487 -2296.972849 -2311.199106 -2115.267578
101256  gdb_101257                COC(C)C1CC1(C)O       2.64491    1.074860    0.883350   1.0328   83.17 -0.2405  0.0762  0.3167  1428.6317  0.202228 -425.404919 -425.393986 -425.393042 -425.440892  40.311 -2098.725813 -2112.306363 -2125.347255 -1945.046349
101257  gdb_101258                COC(C)C1NC1(C)C       2.59499    1.069980    0.950770   1.3035   86.70 -0.2387  0.0728  0.3116  1424.7020  0.214490 -405.520372 -405.509141 -405.508197 -405.556908  40.683 -2158.902671 -2173.184776 -2186.818664 -1998.838931
101258  gdb_101259                COC(C)C1OC1(C)C       2.67352    1.074930    0.949110   1.6994   82.84 -0.2506  0.0778  0.3284  1405.1474  0.201624 -425.406016 -425.394863 -425.393919 -425.442382  40.073 -2099.414191 -2112.856688 -2125.897581 -1945.981338
101259  gdb_101260                 CC(CO)C1CC1C#C       2.15574    1.180320    0.866040   1.3669   85.22 -0.2417  0.0491  0.2908  1397.1208  0.179992 -387.042726 -387.032375 -387.031431 -387.078072  38.278 -2008.464919 -2020.634201 -2032.489101 -1868.018992
101260  gdb_101261                 CC(CO)C1CC1C#N       2.15549    1.197560    0.876540   3.5709   79.53 -0.2674  0.0262  0.2936  1361.7408  0.170003 -403.152087 -403.142210 -403.141266 -403.187198  35.971 -1928.485759 -1940.063300 -1951.325204 -1794.269742
101261  gdb_101262                 CC(CO)C1NC1C#C       3.07357    0.918660    0.806580   1.4014   81.70 -0.2460  0.0317  0.2777  1461.9810  0.168822 -403.077792 -403.067669 -403.066725 -403.113405  37.213 -1881.864978 -1893.288152 -1904.550056 -1747.963970
101262  gdb_101263                 CC(CO)C1NC1C#N       3.24557    0.917290    0.796110   4.0703   76.46 -0.2668  0.0109  0.2777  1437.6504  0.158557 -419.184355 -419.174554 -419.173610 -419.220033  35.149 -1800.130048 -1810.866100 -1821.535008 -1672.647202
101263  gdb_101264                 CC(CO)C1OC1C#C       2.27647    1.113040    0.855460   1.3543   77.69 -0.2586  0.0178  0.2763  1384.5686  0.155906 -422.963238 -422.953138 -422.952194 -422.998894  36.525 -1822.252251 -1832.801304 -1843.470212 -1695.115790
101264  gdb_101265                 CC(CO)C1OC1C#N       3.28597    0.924750    0.807190   2.7642   72.67 -0.2780 -0.0078  0.2702  1410.6747  0.145644 -439.064360 -439.054619 -439.053674 -439.100210  34.444 -1737.103044 -1746.988194 -1757.063478 -1616.465694
101265  gdb_101266                 CC(CO)N1CC1C#C       2.36188    1.160850    1.002550   2.4308   82.22 -0.2414  0.0255  0.2668  1295.0862  0.168694 -403.080331 -403.070492 -403.069547 -403.115016  36.751 -1883.458223 -1895.059610 -1906.320886 -1748.974887
101266  gdb_101267                 CC(CO)N1CC1C#N       2.38991    1.164470    1.006480   3.2287   76.88 -0.2650  0.0042  0.2692  1267.5333  0.158277 -419.186009 -419.176490 -419.175546 -419.220598  34.750 -1801.167948 -1812.080957 -1822.749865 -1673.001745
101267  gdb_101268                 CCC(C)C1CC1C#C       2.53337    0.973000    0.851990   0.7942   92.38 -0.2400  0.0505  0.2904  1508.3988  0.203325 -351.121025 -351.110442 -351.109498 -351.156711  39.561 -2193.931479 -2207.732912 -2220.773804 -2040.583967
101268  gdb_101269                 CCC(C)C1CC1C#N       2.57172    0.976260    0.856390   4.1354   86.99 -0.2835  0.0316  0.3151  1477.9431  0.193242 -367.229566 -367.219371 -367.218427 -367.265096  37.332 -2113.437762 -2126.593488 -2139.041384 -1966.369733
101269  gdb_101270                 CCC(C)C1NC1C#C       2.56457    0.963230    0.858370   1.5316   89.00 -0.2442  0.0369  0.2811  1492.9876  0.192021 -367.160446 -367.150002 -367.149058 -367.196142  38.618 -2070.064340 -2083.063816 -2095.511712 -1923.100477
101270  gdb_101271                 CCC(C)C1NC1C#N       2.60303    0.964070    0.861670   4.6327   83.71 -0.2738  0.0160  0.2898  1464.4328  0.181821 -383.267161 -383.257086 -383.256142 -383.302702  36.492 -1988.424791 -2000.766638 -2012.621538 -1847.741039
101271  gdb_101272                 CCC(C)C1OC1C#C       2.55784    0.961320    0.878780   1.6702   85.07 -0.2593  0.0205  0.2798  1467.8207  0.179098 -387.042880 -387.032458 -387.031514 -387.078813  37.915 -2008.561555 -2020.686284 -2032.541184 -1868.483976
101272  gdb_101273                 CCC(C)C1OC1C#N       2.59665    0.965420    0.881730   3.6752   79.91 -0.2945 -0.0026  0.2919  1438.1214  0.168912 -403.147413 -403.137390 -403.136446 -403.183039  35.802 -1925.552782 -1937.038707 -1948.300611 -1791.659932
101273  gdb_101274                 CCC(C)N1CC1C#C       2.52166    1.121300    0.938950   0.7993   89.45 -0.2281  0.0344  0.2625  1374.5326  0.191450 -367.154905 -367.144596 -367.143652 -367.189967  38.618 -2066.587312 -2079.671503 -2092.119399 -1919.225609
101274  gdb_101275                 CCC(C)N1CC1C#N       2.54044    1.131960    0.945100   3.1446   84.04 -0.2545  0.0137  0.2682  1343.1662  0.181227 -383.261730 -383.251776 -383.250831 -383.296648  36.495 -1985.016790 -1997.434566 -2009.288838 -1843.942099
101275  gdb_101276                 CCC(O)C1CC1C#C       2.63167    0.983120    0.855170   2.0901   85.51 -0.2400  0.0496  0.2896  1465.0075  0.179662 -387.045820 -387.035432 -387.034488 -387.081436  38.393 -2010.406432 -2022.552496 -2034.407396 -1870.129932
101276  gdb_101277                 CCC(O)C1CC1C#N       2.68865    0.987110    0.857020   5.4667   80.21 -0.2741  0.0308  0.3049  1435.5189  0.169575 -403.153750 -403.143769 -403.142825 -403.189142  36.164 -1929.529307 -1941.041587 -1952.303491 -1795.489619
101277  gdb_101278                 CCC(O)C1NC1C#C       2.25624    1.186760    0.871820   1.4503   81.75 -0.2467  0.0303  0.2770  1373.6082  0.168648 -403.082911 -403.072759 -403.071814 -403.118998  37.272 -1885.077197 -1896.482173 -1907.743449 -1751.473628
101278  gdb_101279                 CCC(O)C1NC1C#N       2.29159    1.202650    0.873390   3.8493   76.50 -0.2703  0.0093  0.2796  1342.2000  0.158504 -419.189198 -419.179451 -419.178507 -419.224817  35.122 -1803.169074 -1813.939011 -1824.607919 -1675.649205
101279  gdb_101280                 CCC(O)C1OC1C#C       2.26024    1.191920    0.903270   0.7098   77.53 -0.2633  0.0140  0.2774  1338.2614  0.155723 -422.964877 -422.954838 -422.953894 -423.000540  36.538 -1823.280738 -1833.868070 -1844.536978 -1696.148669
101280  gdb_101281                 CCC(O)C1OC1C#N       2.30155    1.205390    0.897450   2.6230   72.58 -0.2850 -0.0093  0.2757  1312.2262  0.145374 -439.068930 -439.059218 -439.058274 -439.104560  34.503 -1739.970760 -1749.874107 -1759.950019 -1619.195358
101281  gdb_101282                 CCN(C)C1CC1C#N       2.15552    1.306960    0.931140   4.3932   84.77 -0.2141  0.0298  0.2439  1331.5932  0.181678 -383.252530 -383.242491 -383.241546 -383.288097  36.442 -1979.243707 -1991.608144 -2003.462417 -1838.576270
101282  gdb_101283                 COC(C)C1CC1C#C       2.13830    1.418660    0.991480   1.2497   85.33 -0.2356  0.0530  0.2886  1278.8421  0.179458 -387.034975 -387.024643 -387.023699 -387.070512  37.865 -2003.601096 -2015.782301 -2027.637201 -1863.275024
101283  gdb_101284                 COC(C)C1CC1C#N       2.16339    1.473960    1.007620   4.0449   80.00 -0.2578  0.0359  0.2937  1235.8498  0.169431 -403.145066 -403.135143 -403.134199 -403.180250  35.640 -1924.080018 -1935.628694 -1946.890598 -1789.909809
101284  gdb_101285                 COC(C)C1NC1C#C       2.50831    1.096560    0.936940   1.3072   82.14 -0.2364  0.0318  0.2681  1348.8903  0.167993 -403.076165 -403.065899 -403.064955 -403.111849  37.078 -1880.844021 -1892.177461 -1903.439365 -1746.987566
101285  gdb_101286                 COC(C)C1NC1C#N       2.49974    1.117170    0.970340   4.6355   76.88 -0.2611  0.0151  0.2761  1310.2929  0.157939 -419.177709 -419.167889 -419.166944 -419.213455  34.811 -1795.959623 -1806.683752 -1817.352033 -1668.519448
101286  gdb_101287                 COC(C)C1OC1C#C       2.51875    1.104860    0.964100   1.5374   78.33 -0.2542  0.0192  0.2734  1323.6458  0.155301 -422.952122 -422.941963 -422.941019 -422.988181  36.198 -1815.276860 -1825.788891 -1836.457799 -1688.393286
101287  gdb_101288                 COC(C)C1OC1C#N       2.40015    1.189570    1.024110   3.8589   72.89 -0.2682 -0.0028  0.2654  1252.6410  0.144985 -439.057011 -439.047197 -439.046253 -439.093162  34.136 -1732.491481 -1742.330822 -1752.406734 -1612.043011
101288  gdb_101289                 OCC(O)C1CC1C#C       2.72562    0.986410    0.848550   2.6169   78.26 -0.2465  0.0421  0.2887  1405.6527  0.156950 -422.969176 -422.959364 -422.958420 -423.004214  36.430 -1825.978399 -1836.708175 -1847.377083 -1698.454137
101289  gdb_101290                 OCC(O)C1CC1C#N       2.78118    0.989800    0.849900   5.3105   73.03 -0.2672  0.0228  0.2901  1377.0671  0.146761 -439.076177 -439.066752 -439.065808 -439.111030  34.248 -1744.518318 -1754.601760 -1764.677672 -1623.255341
101290  gdb_101291                 OCC(O)C1NC1C#C       2.36643    1.156050    0.908810   1.8293   74.03 -0.2534  0.0268  0.2802  1305.0302  0.145856 -439.006802 -438.997278 -438.996333 -439.041618  35.332 -1700.984881 -1711.006200 -1721.081484 -1579.698687
101291  gdb_101292                 OCC(O)C1NC1C#N       2.39911    1.170980    0.913950   2.6752   68.85 -0.2676  0.0060  0.2736  1272.6957  0.135511 -455.113110 -455.103927 -455.102983 -455.147791  33.265 -1619.089937 -1628.436056 -1637.918972 -1504.096402
101292  gdb_101293                 OCC(O)C1OC1C#C       2.17591    1.170050    1.056750   2.2614   70.73 -0.2566  0.0055  0.2621  1237.2397  0.132783 -458.887833 -458.878286 -458.877342 -458.922800  34.867 -1638.601702 -1647.720035 -1657.202951 -1524.147825
101293  gdb_101294                 OCC(O)C1OC1C#N       2.45476    1.176570    0.922880   1.7713   65.15 -0.2763 -0.0103  0.2659  1249.2478  0.122341 -474.991681 -474.982420 -474.981475 -475.026550  32.831 -1555.163085 -1563.571705 -1572.460998 -1447.025086
101294  gdb_101295                 CC(CO)C1CC1C=O       2.24725    1.051540    0.779680   2.7072   80.70 -0.2458 -0.0181  0.2277  1486.0886  0.180098 -424.221929 -424.211633 -424.210689 -424.257742  37.043 -1984.240561 -1996.443729 -2008.298629 -1843.831658
101295  gdb_101296                 CC(CO)C1CN1C=O       2.18862    1.240900    0.907820   4.1722   77.02 -0.2440  0.0078  0.2518  1333.0071  0.169184 -440.274242 -440.264284 -440.263340 -440.309531  35.697 -1868.463268 -1879.989354 -1891.251258 -1734.102924
101296  gdb_101297                 CC(CO)C1NC1C=O       2.27596    1.038250    0.776840   4.3934   76.71 -0.2504 -0.0293  0.2211  1475.6473  0.168822 -440.261059 -440.250920 -440.249976 -440.296983  36.184 -1860.190817 -1871.603323 -1882.865227 -1726.228941
101297  gdb_101298                 CC(CO)C1OC1C=O       2.40135    1.077030    0.906110   3.3121   72.82 -0.2615 -0.0456  0.2159  1351.1942  0.155902 -460.139654 -460.129591 -460.128647 -460.175420  35.332 -1796.279025 -1806.850670 -1817.519578 -1668.955567
101298  gdb_101299                 CC(CO)N1CC1C=O       2.46343    1.068080    0.887370   3.0872   77.96 -0.2494 -0.0378  0.2116  1373.3336  0.168443 -440.256971 -440.247068 -440.246124 -440.292344  35.798 -1857.625560 -1869.186159 -1880.448063 -1723.317927
101299  gdb_101300                 CCC(C)C1CC1C=O       2.92341    0.850440    0.745900   3.3684   87.90 -0.2440 -0.0162  0.2278  1622.7672  0.203504 -388.300065 -388.289540 -388.288596 -388.336204  38.303 -2169.604837 -2183.442038 -2196.482930 -2016.285563
101300  gdb_101301                 CCC(C)C1CN1C=O       2.73473    0.960790    0.894570   3.8254   84.03 -0.2465  0.0090  0.2556  1449.1092  0.192638 -404.348158 -404.337904 -404.336959 -404.383820  36.984 -2051.179456 -2064.297532 -2076.744801 -1903.938235
101301  gdb_101302                 CCC(C)C1NC1C=O       2.90738    0.859540    0.760170   3.1924   84.14 -0.2475 -0.0264  0.2211  1591.9906  0.192158 -404.340481 -404.330071 -404.329127 -404.376622  37.479 -2046.362070 -2059.382254 -2071.830150 -1899.421425
101302  gdb_101303                 CCC(C)C1OC1C=O       2.53633    0.979610    0.943510   2.9428   80.26 -0.2590 -0.0427  0.2164  1418.1842  0.179208 -424.219656 -424.209292 -424.208348 -424.255749  36.657 -1982.814233 -1994.974730 -2006.829630 -1842.581032
101303  gdb_101304                 CCC(C)N1CC1C=O       2.92548    0.983430    0.812970   2.9525   85.31 -0.2381 -0.0284  0.2097  1475.7751  0.191553 -404.332978 -404.322711 -404.321767 -404.368465  37.431 -2041.653870 -2054.763788 -2067.211684 -1894.302834
101304  gdb_101305                 CCC(O)C1CC1C=O       2.34253    1.040360    0.882080   2.7046   80.62 -0.2435 -0.0203  0.2233  1430.4259  0.180129 -424.225374 -424.215144 -424.214200 -424.261257  36.969 -1986.402330 -1998.646913 -2010.501813 -1846.037352
101305  gdb_101306                 CCC(O)C1CN1C=O       2.56668    1.216490    1.014520   2.6221   77.04 -0.2560 -0.0051  0.2509  1268.1358  0.169948 -440.284139 -440.274607 -440.273663 -440.318495  34.955 -1874.673725 -1886.467129 -1897.729033 -1739.727914
101306  gdb_101307                 CCC(O)C1NC1C=O       3.14179    0.892880    0.757390   4.3499   77.35 -0.2463 -0.0216  0.2246  1533.4771  0.168469 -440.265147 -440.254928 -440.253984 -440.301316  36.345 -1862.756074 -1874.118379 -1885.380283 -1728.947937
101307  gdb_101308                 CCC(O)C1OC1C=O       2.66975    1.030760    0.870900   2.9763   72.88 -0.2540 -0.0306  0.2234  1392.6571  0.155934 -460.144620 -460.134742 -460.133798 -460.180452  35.197 -1799.395235 -1810.082968 -1820.751876 -1672.113192
101308  gdb_101309                 COC(C)C1CC1C=O       2.35371    1.130230    0.872100   3.8359   81.16 -0.2339 -0.0089  0.2250  1400.2824  0.179841 -424.215902 -424.205611 -424.204667 -424.251995  36.605 -1980.458565 -1992.664870 -2004.519770 -1840.225363
101309  gdb_101310                 COC(C)C1CN1C=O       2.94114    0.918750    0.862110   3.3520   77.67 -0.2518  0.0015  0.2533  1446.0239  0.168178 -440.265766 -440.255581 -440.254637 -440.301830  35.548 -1863.144502 -1874.528143 -1885.790047 -1729.270477
101310  gdb_101311                 COC(C)C1NC1C=O       2.08585    1.507490    1.021050   3.6280   76.48 -0.2425 -0.0164  0.2261  1221.0968  0.168601 -440.253248 -440.243301 -440.242356 -440.288873  35.570 -1855.289344 -1866.822332 -1878.083609 -1721.139843
101311  gdb_101312                 COC(C)C1OC1C=O       2.11880    1.525420    1.026840   2.9354   72.70 -0.2528 -0.0287  0.2242  1197.7374  0.155707 -460.134629 -460.124776 -460.123832 -460.169972  34.858 -1793.125793 -1803.829214 -1814.498122 -1665.536898
101312  gdb_101313                 OCC(O)C1CC1C=O       3.13694    0.900900    0.753980   3.1285   73.71 -0.2500 -0.0197  0.2304  1485.1076  0.157263 -460.149242 -460.139544 -460.138600 -460.184487  35.163 -1802.295582 -1813.096267 -1823.765175 -1674.645191
101313  gdb_101314                 OCC(O)C1CN1C=O       2.91755    1.047520    0.931230   5.0316   70.19 -0.2432  0.0183  0.2615  1295.0173  0.145906 -476.200516 -476.191027 -476.190083 -476.235250  33.988 -1685.866307 -1695.908961 -1705.984873 -1564.272633
101314  gdb_101315                 OCC(O)C1NC1C=O       3.24185    0.861780    0.749950   3.7867   70.09 -0.2475 -0.0264  0.2211  1492.7897  0.145852 -476.188368 -476.178765 -476.177821 -476.223983  34.289 -1678.243328 -1688.214446 -1698.290358 -1557.202489
101315  gdb_101316                 OCC(O)C1OC1C=O       2.82373    0.984970    0.924810   1.0461   66.14 -0.2591 -0.0453  0.2138  1319.8572  0.133089 -496.067705 -496.058242 -496.057298 -496.103004  33.378 -1614.797148 -1623.967564 -1633.450480 -1500.295580
101316  gdb_101317                  CC(CO)C1CC1CO       2.53630    0.876780    0.718240   1.8732   82.81 -0.2584  0.0752  0.3336  1636.0484  0.203605 -425.401469 -425.390458 -425.389514 -425.438145  39.653 -2096.560907 -2110.092511 -2123.133403 -1943.322582
101317  gdb_101318                  CC(CO)C1NC1CO       2.68614    0.852280    0.724470   3.2207   78.67 -0.2497  0.0644  0.3141  1618.9588  0.193091 -441.447535 -441.436904 -441.435959 -441.484155  38.340 -1976.863566 -1989.744443 -2002.191711 -1829.967474
101318  gdb_101319                  CC(CO)C1OC1CO       2.79455    0.837170    0.722240   2.2565   75.04 -0.2613  0.0618  0.3231  1610.7712  0.180144 -461.329463 -461.318856 -461.317912 -461.366179  37.736 -1915.043261 -1927.050646 -1938.905546 -1774.944975
101319  gdb_101320                  CC(CO)N1CC1CO       2.41787    1.051120    1.005780   3.5046   79.15 -0.2337  0.0614  0.2950  1351.6613  0.193012 -441.442282 -441.432090 -441.431146 -441.477441  37.798 -1973.567261 -1986.723614 -1999.171510 -1825.754378
101320  gdb_101321                  CCC(C)C1CC1CC       2.48480    0.883350    0.752950   0.0758   96.93 -0.2618  0.0817  0.3435  1715.4764  0.250545 -353.558996 -353.547602 -353.546658 -353.596031  42.192 -2468.076983 -2484.923717 -2500.336593 -2288.834057
101321  gdb_101322                  CCC(C)C1CC1CO       3.01555    0.762730    0.710690   1.3035   89.95 -0.2572  0.0780  0.3352  1752.5716  0.227038 -389.479423 -389.468178 -389.467234 -389.516329  40.917 -2281.810977 -2296.973477 -2311.200361 -2115.602040
101322  gdb_101323                  CCC(C)C1CC1OC       2.52466    0.929160    0.804640   1.0161   90.18 -0.2350  0.0784  0.3135  1604.6115  0.226701 -389.472627 -389.461546 -389.460602 -389.509141  40.463 -2277.546426 -2292.811837 -2307.038721 -2111.091506
101323  gdb_101324                  CCC(C)C1NC1CO       2.95040    0.776990    0.740350   2.2067   86.05 -0.2460  0.0721  0.3181  1703.0832  0.216481 -405.526388 -405.515511 -405.514566 -405.563129  39.603 -2162.677766 -2177.182009 -2190.815269 -2002.742664
101324  gdb_101325                  CCC(C)C1OC1CC       2.58248    0.874950    0.767230   1.7019   89.56 -0.2554  0.0726  0.3280  1674.8847  0.226669 -389.487836 -389.476670 -389.475726 -389.524685  40.533 -2287.090210 -2302.302283 -2316.529167 -2120.845506
101325  gdb_101326                  CCC(C)C1OC1CO       2.96085    0.780840    0.747300   2.0865   82.42 -0.2610  0.0751  0.3362  1681.4346  0.203465 -425.408829 -425.397959 -425.397015 -425.445665  39.031 -2101.179374 -2114.799456 -2127.840348 -1948.041450
101326  gdb_101327                  CCC(C)N1CC1CO       2.24876    1.118380    0.986090   2.1979   86.61 -0.2150  0.0640  0.2790  1399.1877  0.215376 -405.514946 -405.504053 -405.503108 -405.551013  39.961 -2155.497808 -2169.992010 -2183.625271 -1995.139765
101327  gdb_101328                  CCC(O)C1CC1CC       3.17936    0.780540    0.709820   1.3998   90.06 -0.2551  0.0749  0.3300  1764.9711  0.227025 -389.487222 -389.476020 -389.475076 -389.524028  40.985 -2286.704919 -2301.894402 -2316.121286 -2120.433232
101328  gdb_101329                  CCC(O)C1CC1CO       3.27783    0.785420    0.707830   0.9496   82.90 -0.2537  0.0723  0.3259  1692.9545  0.203630 -425.407024 -425.396042 -425.395098 -425.443647  39.691 -2100.046720 -2113.596522 -2126.637414 -1946.775136
101329  gdb_101330                  CCC(O)C1CC1OC       2.62698    0.989930    0.820340   1.9327   83.10 -0.2387  0.0688  0.3075  1520.0237  0.203453 -425.402090 -425.391411 -425.390467 -425.437828  39.143 -2096.950590 -2110.690527 -2123.731419 -1943.123662
101330  gdb_101331                  CCC(O)C1CN1CC       3.34959    0.806530    0.728070   1.2976   87.21 -0.2246  0.0700  0.2946  1703.0061  0.215204 -405.521519 -405.510536 -405.509592 -405.557937  40.009 -2159.622424 -2174.060151 -2187.694039 -1999.484637
101331  gdb_101332                  CCC(O)C1NC1CC       3.18572    0.772220    0.722760   2.2293   86.75 -0.2429  0.0712  0.3141  1744.6714  0.215684 -405.530380 -405.519247 -405.518303 -405.567582  40.141 -2165.182781 -2179.526382 -2193.160270 -2005.536962
101332  gdb_101333                  CCC(O)C1NC1CO       3.21941    0.778840    0.730930   3.2327   79.12 -0.2478  0.0659  0.3136  1663.3442  0.192757 -441.451843 -441.441119 -441.440175 -441.488784  38.520 -1979.566874 -1992.389393 -2004.837289 -1832.872213
101333  gdb_101334                  CCC(O)C1OC1CC       3.07302    0.775100    0.749940   1.0204   83.02 -0.2561  0.0675  0.3236  1707.7382  0.202921 -425.413273 -425.402257 -425.401313 -425.450329  39.391 -2103.968024 -2117.496490 -2130.537382 -1950.968152
101334  gdb_101335                  CCC(O)C1OC1CO       3.15196    0.773270    0.745400   2.2339   75.51 -0.2619  0.0608  0.3227  1644.0280  0.179796 -461.333430 -461.322761 -461.321817 -461.370243  37.896 -1917.532590 -1929.501069 -1941.355969 -1777.495171
101335  gdb_101336                  CCC1CC1C(C)CO       3.02620    0.766140    0.713460   1.2717   89.89 -0.2609  0.0785  0.3394  1751.4416  0.227156 -389.482155 -389.470954 -389.470010 -389.518867  40.897 -2283.525331 -2298.715442 -2312.942326 -2117.194658
101336  gdb_101337                  CCC1CC1C(C)OC       2.44489    1.022280    0.811140   1.2130   90.29 -0.2454  0.0810  0.3264  1569.9889  0.226759 -389.475495 -389.464293 -389.463349 -389.512569  40.446 -2279.346121 -2294.535604 -2308.762488 -2113.242607
101337  gdb_101338                  CCC1CC1C(O)CO       3.29919    0.779760    0.704680   2.5850   82.74 -0.2519  0.0640  0.3159  1701.6241  0.204353 -425.411084 -425.400447 -425.399503 -425.447351  39.038 -2102.594406 -2116.360699 -2129.401591 -1949.099430
101338  gdb_101339                  CCC1CN1C(C)CO       2.82740    0.973620    0.814980   2.8708   86.71 -0.2348  0.0791  0.3140  1521.6528  0.215935 -405.520392 -405.509782 -405.508838 -405.556072  39.411 -2158.915222 -2173.587010 -2187.220898 -1998.314333
101339  gdb_101340                  CCC1NC1C(C)OC       2.42509    1.006120    0.875610   1.2969   86.70 -0.2435  0.0722  0.3156  1514.2159  0.215524 -405.514995 -405.503953 -405.503008 -405.551894  39.586 -2155.528556 -2169.929260 -2183.562520 -1995.692601
101340  gdb_101341                  CCC1NC1C(O)CO       3.35684    0.770710    0.713440   3.5178   79.47 -0.2468  0.0588  0.3056  1684.5114  0.192986 -441.453267 -441.442729 -441.441784 -441.489835  38.185 -1980.460447 -1993.399683 -2005.846951 -1833.531725
101341  gdb_101342                  CCC1OC1C(C)CO       3.02413    0.777570    0.747000   0.8692   82.83 -0.2583  0.0747  0.3330  1686.7109  0.203063 -425.410259 -425.399214 -425.398270 -425.447272  39.329 -2102.076711 -2115.586980 -2128.627872 -1949.049857
101342  gdb_101343                  CCC1OC1C(C)OC       2.43049    1.036330    0.896700   1.7631   82.80 -0.2523  0.0775  0.3298  1471.3938  0.202784 -425.398651 -425.387734 -425.386790 -425.435372  38.825 -2094.792587 -2108.383177 -2121.424069 -1941.582499
101343  gdb_101344                  CCC1OC1C(O)CO       2.47414    1.051980    0.899270   1.8671   75.02 -0.2537  0.0644  0.3181  1407.0965  0.180623 -461.336107 -461.325925 -461.324981 -461.371711  37.209 -1919.212431 -1931.486507 -1943.341407 -1778.416354
101344  gdb_101345                  CCN1CC1C(C)CO       3.19591    0.790250    0.730630   1.5863   86.96 -0.2217  0.0738  0.2954  1690.4197  0.215238 -405.516073 -405.505030 -405.504086 -405.552590  39.993 -2156.205010 -2170.605087 -2184.238975 -1996.129347
101345  gdb_101346                  CCN1CC1C(C)OC       2.50818    1.047950    0.842110   1.9460   87.20 -0.2148  0.0773  0.2921  1513.4181  0.214972 -405.509508 -405.498523 -405.497579 -405.546138  39.516 -2152.085414 -2166.521886 -2180.155774 -1992.080659
101346  gdb_101347                  CCN1CC1C(O)CO       3.46254    0.805140    0.724360   1.3653   79.93 -0.2322  0.0575  0.2898  1639.6268  0.192524 -441.444647 -441.434245 -441.433301 -441.480442  38.067 -1975.051320 -1988.075896 -2000.523792 -1827.637533
101347  gdb_101348                  COC(C)C1CC1CO       2.49302    1.015320    0.805770   2.3627   82.84 -0.2492  0.0762  0.3254  1513.4253  0.203663 -425.397181 -425.386298 -425.385353 -425.433872  39.063 -2093.870149 -2107.482074 -2120.522338 -1940.641236
101348  gdb_101349                  COC(C)C1CC1OC       2.96284    0.875920    0.812390   1.1823   83.77 -0.2414  0.0905  0.3319  1576.1715  0.202643 -425.390462 -425.379530 -425.378586 -425.427227  38.857 -2089.653916 -2103.235093 -2116.275985 -1936.471439
101349  gdb_101350                  COC(C)C1NC1CO       2.44527    1.028040    0.893490   2.8004   79.06 -0.2455  0.0657  0.3112  1433.8504  0.192668 -441.437181 -441.426586 -441.425642 -441.473551  37.948 -1970.366337 -1983.269805 -1995.717701 -1823.313368
101350  gdb_101351                  COC(C)C1OC1CO       2.51763    1.053900    0.817650   2.9584   75.97 -0.2548  0.0746  0.3294  1461.5002  0.179408 -461.321216 -461.310511 -461.309567 -461.358299  37.442 -1909.868195 -1921.814083 -1933.668984 -1770.000204
101351  gdb_101352                  COC1CC1C(C)CO       2.57979    0.935870    0.805520   1.4879   83.09 -0.2372  0.0760  0.3132  1539.2735  0.203239 -425.394831 -425.383951 -425.383007 -425.431114  39.229 -2092.395503 -2106.009310 -2119.050202 -1938.910566
101352  gdb_101353                  COC1CC1C(O)CO       2.69293    0.993080    0.816790   3.0014   75.87 -0.2457  0.0578  0.3036  1457.8790  0.180729 -461.325587 -461.315487 -461.314543 -461.360733  37.201 -1912.611036 -1924.936568 -1936.791468 -1771.527560
101353  gdb_101354                  OCC(O)C1CC1CO       3.38926    0.784180    0.703480   1.8993   75.62 -0.2542  0.0608  0.3150  1629.2876  0.180946 -461.330618 -461.320214 -461.319269 -461.366651  37.745 -1915.768034 -1927.902803 -1939.757076 -1775.241159
101354  gdb_101355                  OCC(O)C1NC1CO       3.40227    0.777760    0.720470   3.3036   71.91 -0.2514  0.0519  0.3033  1603.0832  0.169910 -477.374532 -477.364321 -477.363377 -477.411365  36.638 -1794.720293 -1806.086991 -1817.348895 -1661.072799
101355  gdb_101356                  OCC(O)C1OC1CO       3.33680    0.767940    0.734880   2.3778   68.37 -0.2639  0.0449  0.3089  1588.1498  0.157030 -497.255206 -497.245126 -497.244181 -497.291360  35.969 -1732.113093 -1742.673442 -1753.341722 -1604.777084
101356  gdb_101357                CC(CO)C1CC2CC12       3.03764    1.025360    0.859500   1.5263   85.25 -0.2501  0.0798  0.3299  1425.2330  0.205480 -388.257459 -388.247834 -388.246890 -388.292024  36.553 -2142.869189 -2157.271148 -2170.312040 -1988.562216
101357  gdb_101358                CC(CO)C1CC2CN12       3.05499    1.072000    0.887770   0.3764   81.56 -0.2289  0.0779  0.3068  1370.5831  0.193934 -404.296130 -404.286642 -404.285697 -404.330532  35.702 -2018.531418 -2032.130166 -2044.577434 -1870.499535
101358  gdb_101359                CC(CO)C1CC2NC12       3.05211    1.037000    0.869980   2.4765   81.72 -0.2292  0.0776  0.3068  1393.8734  0.194307 -404.297385 -404.288002 -404.287057 -404.331711  35.661 -2019.318942 -2032.983578 -2045.430846 -1871.239368
101359  gdb_101360                CC(CO)C1CC2OC12       3.09619    1.039080    0.873770   1.8031   77.82 -0.2549  0.0740  0.3288  1371.3973  0.181410 -424.181444 -424.172137 -424.171193 -424.215772  34.945 -1958.835859 -1971.659633 -1983.514533 -1817.495105
101360  gdb_101361                CC(CO)C1CN2CC12       3.15103    1.007540    0.853880   1.9542   81.38 -0.2309  0.0723  0.3031  1410.7988  0.193976 -404.294602 -404.285114 -404.284170 -404.329127  35.572 -2017.572584 -2031.171332 -2043.619228 -1869.617885
101361  gdb_101362                CC(CO)C1OC2CC12       3.20902    1.033730    0.879970   2.7384   78.21 -0.2335  0.0721  0.3056  1370.6894  0.181132 -424.175694 -424.166270 -424.165325 -424.210239  35.167 -1955.227683 -1967.978038 -1979.832311 -1814.023097
101362  gdb_101363                CCC(C)C1CC2CC12       3.15501    0.972840    0.854920   0.2520   92.34 -0.2481  0.0841  0.3322  1502.8269  0.228772 -352.335822 -352.325947 -352.325003 -352.370708  37.865 -2328.375910 -2344.398724 -2358.625608 -2161.155429
101363  gdb_101364                CCC(C)C1CC2OC12       3.18358    0.993600    0.874320   1.7316   85.19 -0.2492  0.0774  0.3266  1442.9564  0.204555 -388.259180 -388.249535 -388.248591 -388.293932  36.355 -2143.949132 -2158.338541 -2171.379433 -1989.759503
101364  gdb_101365                CCC(C)C1OC2CC12       3.18083    1.012030    0.891260   1.5041   85.33 -0.2321  0.0772  0.3093  1432.6826  0.204728 -388.255100 -388.245497 -388.244553 -388.289730  36.386 -2141.388895 -2155.804659 -2168.845552 -1987.122710
101365  gdb_101366                CCC(O)C1CC2CC12       3.35167    0.969590    0.861990   1.5697   85.39 -0.2448  0.0707  0.3155  1458.2689  0.205374 -388.262232 -388.252652 -388.251708 -388.296717  36.595 -2145.864289 -2160.294486 -2173.335378 -1991.507116
101366  gdb_101367                CCC(O)C1CC2CN12       3.52028    0.988940    0.981130   0.1453   81.59 -0.2288  0.0688  0.2976  1359.5299  0.194042 -404.298865 -404.289480 -404.288536 -404.333234  35.610 -2020.247655 -2033.911036 -2046.358932 -1872.195064
101367  gdb_101368                CCC(O)C1CC2NC12       3.35125    0.985930    0.879640   2.4899   82.21 -0.2251  0.0706  0.2957  1421.2360  0.193944 -404.301652 -404.292213 -404.291269 -404.336040  35.836 -2021.996523 -2035.626018 -2048.073914 -1873.955855
101368  gdb_101369                CCC(O)C1CC2OC12       3.38620    0.991500    0.884150   3.0441   78.24 -0.2506  0.0659  0.3165  1396.4136  0.181063 -424.185708 -424.176345 -424.175401 -424.220110  35.109 -1961.511558 -1974.300191 -1986.155091 -1820.217239
101369  gdb_101370                CCC(O)C1CN2CC12       3.45969    0.957890    0.856550   1.6570   81.47 -0.2291  0.0623  0.2914  1442.6771  0.193834 -404.299180 -404.289734 -404.288790 -404.333669  35.624 -2020.445321 -2034.070424 -2046.518320 -1872.468031
101370  gdb_101371                CCC(O)C1OC2CC12       3.36492    1.006460    0.899080   1.1591   78.35 -0.2366  0.0639  0.3005  1388.3543  0.181099 -424.180337 -424.170982 -424.170038 -424.214729  35.177 -1958.141207 -1970.934860 -1982.789761 -1816.840613
101371  gdb_101372                COC(C)C1CC2CC12       2.71477    1.232300    1.001060   1.1293   85.65 -0.2392  0.0825  0.3217  1308.2794  0.204973 -388.251303 -388.241645 -388.240700 -388.286182  36.178 -2139.006244 -2153.387495 -2166.427759 -1984.896308
101372  gdb_101373                COC(C)C1CC2CN12       3.23361    1.074390    0.926540   1.7010   82.18 -0.2302  0.0813  0.3115  1357.7312  0.193214 -404.289919 -404.280330 -404.279386 -404.324780  35.440 -2014.633960 -2028.169329 -2040.617225 -1866.890103
101373  gdb_101374                COC(C)C1CC2NC12       3.14772    1.064480    0.925040   1.4012   82.59 -0.2260  0.0814  0.3074  1366.3448  0.193423 -404.291923 -404.282364 -404.281419 -404.326737  35.512 -2015.891488 -2029.445682 -2041.892951 -1868.118138
101374  gdb_101375                COC(C)C1CC2OC12       3.17327    1.070680    0.930270   0.8898   78.65 -0.2485  0.0787  0.3272  1341.8736  0.180572 -424.176063 -424.166595 -424.165651 -424.210845  34.768 -1955.459234 -1968.181979 -1980.036879 -1814.403368
101375  gdb_101376                COC(C)C1OC2CC12       2.81853    1.286530    1.024640   1.9086   78.69 -0.2292  0.0800  0.3092  1247.7221  0.180725 -424.168028 -424.158662 -424.157718 -424.202565  34.675 -1950.417199 -1963.203950 -1975.058850 -1809.207593
101376  gdb_101377                OCC(O)C1CC2CC12       3.51444    0.965220    0.858560   2.6906   78.04 -0.2498  0.0600  0.3098  1397.9748  0.182656 -424.185603 -424.176579 -424.175635 -424.219585  34.644 -1961.445669 -1974.447028 -1986.301928 -1819.887797
101377  gdb_101378                OCC(O)C1CC2CN12       3.64424    0.997550    0.881050   2.5776   74.35 -0.2440  0.0612  0.3052  1346.2725  0.171085 -440.224914 -440.215967 -440.215023 -440.258818  33.908 -1837.509504 -1849.670001 -1860.931905 -1702.280060
101378  gdb_101379                OCC(O)C1CC2NC12       3.52077    0.981430    0.875490   3.9622   74.90 -0.2326  0.0600  0.2926  1361.5435  0.171159 -440.224908 -440.216019 -440.215075 -440.258801  33.898 -1837.505739 -1849.702632 -1860.964536 -1702.269392
101379  gdb_101380                OCC(O)C1CC2OC12       2.59980    1.250810    0.963900   1.7849   70.65 -0.2508  0.0553  0.3061  1239.0671  0.157854 -460.105209 -460.096129 -460.095184 -460.139443  33.774 -1774.664478 -1785.852963 -1796.521244 -1646.379676
101380  gdb_101381                OCC(O)C1CN2CC12       2.63561    1.216430    0.938480   1.6306   73.88 -0.2278  0.0513  0.2792  1275.4321  0.170572 -440.218782 -440.209603 -440.208659 -440.253094  34.327 -1833.661619 -1845.676534 -1856.938438 -1698.688198
101381  gdb_101382                OCC(O)C1OC2CC12       3.65701    0.992180    0.889820   1.4855   71.13 -0.2394  0.0547  0.2941  1333.7605  0.158417 -460.103453 -460.094669 -460.093725 -460.137371  33.195 -1773.562572 -1784.936800 -1795.605708 -1645.079477
101382  gdb_101383                 CC(CO)C1CC=CC1       3.40514    0.935910    0.770610   1.2967   86.65 -0.2351  0.0299  0.2650  1513.9917  0.205789 -388.301658 -388.291901 -388.290957 -388.336377  36.723 -2170.604459 -2184.923587 -2197.964479 -2016.394122
101383  gdb_101384                 CC(CO)C1CN=CO1       3.38706    1.007690    0.833150   2.2422   75.15 -0.2472  0.0244  0.2715  1385.4509  0.170996 -440.296974 -440.287562 -440.286618 -440.331863  33.935 -1882.727803 -1894.596508 -1905.858412 -1748.116455
101384  gdb_101385                 CCC(C)C1CC=CC1       3.27749    0.938040    0.769140   0.1222   93.80 -0.2335  0.0314  0.2649  1578.2602  0.229326 -352.379422 -352.369470 -352.368526 -352.414393  37.924 -2355.735302 -2371.709799 -2385.936683 -2188.568159
101385  gdb_101386                 CCC(C)C1CN=CO1       3.32970    0.995420    0.823610   1.9107   82.21 -0.2446  0.0265  0.2710  1454.0897  0.194566 -404.374997 -404.365405 -404.364461 -404.410049  35.125 -2068.021170 -2081.554657 -2094.002553 -1920.397168
101386  gdb_101387                 CCC(O)C1CC=CC1       3.47957    0.938100    0.778650   1.3592   86.75 -0.2358  0.0296  0.2654  1527.2827  0.205580 -388.308194 -388.298406 -388.297462 -388.343154  36.792 -2174.705858 -2189.005533 -2202.046425 -2020.646751
101387  gdb_101388                 CCC(O)C1CN=CO1       3.99860    0.966260    0.924760   2.0562   75.02 -0.2520  0.0199  0.2719  1353.6309  0.171158 -440.303784 -440.294578 -440.293634 -440.338296  33.654 -1887.001139 -1898.999111 -1910.261015 -1752.153220
101388  gdb_101389                 COC(C)C1CC=CC1       2.85903    1.077250    0.955340   1.2398   87.04 -0.2285  0.0369  0.2654  1377.7398  0.205318 -388.297966 -388.288165 -388.287221 -388.333078  36.308 -2168.287696 -2182.579213 -2195.620106 -2014.323970
101389  gdb_101390                 COC(C)C1CN=CO1       3.22433    1.097960    0.890310   2.1741   75.48 -0.2467  0.0248  0.2714  1336.8612  0.170462 -440.291767 -440.282342 -440.281398 -440.326856  33.569 -1879.460364 -1891.320911 -1902.582815 -1744.974517
101390  gdb_101391                 OCC(O)C1CC=CC1       3.64982    0.933430    0.777430   2.3299   79.36 -0.2426  0.0231  0.2657  1464.5729  0.182928 -424.231610 -424.222412 -424.221467 -424.265985  34.799 -1990.315476 -2003.207648 -2015.061921 -1849.004214
101391  gdb_101392                 OCC(O)C1CN=CO1       4.11123    0.964400    0.929070   1.1655   67.62 -0.2593  0.0113  0.2706  1289.1199  0.148323 -476.226062 -476.217384 -476.216440 -476.260058  31.776 -1701.896652 -1712.448216 -1722.524128 -1579.839876
101392  gdb_101393                 CC(CO)C1CCC1=O       2.63411    1.094860    0.816520   1.9020   79.50 -0.2384 -0.0200  0.2184  1422.9053  0.180490 -424.234691 -424.224653 -424.223708 -424.270047  36.466 -1992.248831 -2004.613896 -2016.468169 -1851.553156
101393  gdb_101394                 CC(CO)C1CNC1=O       2.59446    1.120320    0.831740   3.7130   75.83 -0.2473  0.0314  0.2787  1380.8309  0.170217 -440.305106 -440.295254 -440.294309 -440.340202  35.566 -1887.830706 -1899.423307 -1910.684584 -1753.349252
101394  gdb_101395                 CC(CO)C1COC1=N       2.65172    1.100000    0.825940   2.1762   76.19 -0.2625  0.0235  0.2860  1388.6985  0.170262 -440.280987 -440.271353 -440.270408 -440.315843  35.039 -1872.695816 -1884.425215 -1895.686491 -1738.063761
101395  gdb_101396                 CC(CO)C1COC1=O       2.68137    1.108140    0.833040   3.1484   71.36 -0.2681  0.0081  0.2762  1362.7903  0.158183 -460.185258 -460.175737 -460.174793 -460.220083  34.017 -1824.895946 -1835.807700 -1846.476608 -1696.982001
101396  gdb_101397                 CC(CO)C1NCC1=O       3.15698    0.951580    0.860180   2.7334   75.73 -0.2439 -0.0279  0.2160  1399.7042  0.169208 -440.271542 -440.261658 -440.260714 -440.306912  35.661 -1866.768994 -1878.341515 -1889.603419 -1732.459478
101397  gdb_101398                 CC(CO)C1OCC1=O       3.21562    0.967590    0.884730   2.2420   72.28 -0.2573 -0.0324  0.2250  1360.6772  0.156435 -460.152049 -460.142260 -460.141316 -460.187347  34.731 -1804.057000 -1814.800581 -1825.469489 -1676.439867
101398  gdb_101399                 CC(CO)N1CCC1=O       2.43686    1.421760    1.027620   4.5775   77.00 -0.2492  0.0231  0.2723  1212.0963  0.171257 -440.313430 -440.304307 -440.303363 -440.347608  33.805 -1893.054091 -1905.104146 -1916.366050 -1757.996584
101399  gdb_101400                 CCC(C)C1CCC1=O       2.83241    1.004500    0.792430   2.6285   86.76 -0.2359 -0.0171  0.2188  1517.9447  0.203967 -388.312684 -388.302473 -388.301529 -388.348269  37.653 -2177.523373 -2191.557612 -2204.598504 -2023.856460
101400  gdb_101401                 CCC(C)C1CNC1=O       2.91654    1.014110    0.804160   3.4942   83.21 -0.2438  0.0365  0.2803  1477.0113  0.193589 -404.382688 -404.372615 -404.371671 -404.417986  36.797 -2072.847342 -2086.078997 -2098.526893 -1925.377707
101401  gdb_101402                 CCC(C)C1COC1=N       2.95429    1.008300    0.803420   2.4855   83.60 -0.2613  0.0284  0.2897  1481.0606  0.193696 -404.358653 -404.348827 -404.347883 -404.393646  36.229 -2057.765163 -2071.151813 -2083.599709 -1910.104138
101402  gdb_101403                 CCC(C)C1COC1=O       2.99081    1.004260    0.803070   4.0451   78.51 -0.2691  0.0109  0.2800  1461.5159  0.181691 -424.263545 -424.253857 -424.252912 -424.298521  35.207 -2010.354976 -2022.939669 -2034.793941 -1869.420847
101403  gdb_101404                 CCC(C)C1NCC1=O       2.84094    1.025650    0.807240   2.4488   83.59 -0.2414 -0.0243  0.2172  1480.6483  0.192738 -404.351300 -404.341244 -404.340300 -404.386641  36.874 -2053.151090 -2066.393412 -2078.841308 -1905.708437
101404  gdb_101405                 CCC(C)C1OCC1=O       2.84201    1.046190    0.824070   1.0585   79.89 -0.2546 -0.0314  0.2232  1443.9050  0.180018 -424.231808 -424.221835 -424.220890 -424.267195  35.992 -1990.439723 -2002.845576 -2014.699848 -1849.763500
101405  gdb_101406                 CCC(C)N1CCC1=O       2.10549    1.224650    1.154790   3.4146   83.45 -0.2376  0.0372  0.2748  1285.7639  0.193315 -404.383736 -404.373589 -404.372645 -404.420112  36.455 -2073.504972 -2086.690191 -2099.138087 -1926.711791
101406  gdb_101407                 CCC(O)C1CCC1=O       3.05204    1.039080    0.934950   2.2760   79.21 -0.2447 -0.0244  0.2203  1370.5588  0.180802 -424.241479 -424.231686 -424.230742 -424.276545  36.088 -1996.508362 -2009.027167 -2020.882067 -1855.630709
101407  gdb_101408                 CCC(O)C1CNC1=O       3.00894    1.080040    0.955070   2.4960   75.69 -0.2513  0.0256  0.2768  1321.0780  0.170531 -440.311702 -440.302104 -440.301160 -440.346447  35.140 -1891.969755 -1903.721744 -1914.983648 -1757.268046
101408  gdb_101409                 CCC(O)C1COC1=N       3.05246    1.062950    0.944240   1.6760   76.09 -0.2679  0.0201  0.2880  1331.4274  0.170425 -440.287892 -440.278427 -440.277483 -440.322568  34.728 -1877.028766 -1888.864213 -1900.126117 -1742.283759
101409  gdb_101410                 CCC(O)C1COC1=O       3.05025    1.074640    0.948280   3.2014   71.16 -0.2757  0.0039  0.2796  1308.4136  0.158341 -460.191849 -460.182523 -460.181579 -460.226462  33.763 -1829.031858 -1840.065976 -1850.734884 -1700.984881
101410  gdb_101411                 CCC(O)C1NCC1=O       2.97808    1.023100    0.812100   3.7310   76.85 -0.2398 -0.0251  0.2147  1439.1453  0.168783 -440.274737 -440.264757 -440.263813 -440.310339  35.870 -1868.773885 -1880.286165 -1891.548069 -1734.609951
101411  gdb_101412                 CCC(O)C1OCC1=O       2.51795    1.142790    0.973640   1.5200   72.07 -0.2579 -0.0387  0.2191  1295.0234  0.156714 -460.156846 -460.147250 -460.146306 -460.191979  34.478 -1807.067160 -1817.931851 -1828.600759 -1679.346488
101412  gdb_101413                 CCN(C)C1CNC1=O       3.03773    1.031760    0.929820   2.8607   80.21 -0.2034  0.0325  0.2359  1370.0701  0.181946 -420.411252 -420.401254 -420.400309 -420.446754  35.967 -1942.167338 -1954.556876 -1966.411148 -1801.203089
101413  gdb_101414                 CCN(C)C1COC1=N       3.10251    1.019920    0.926600   1.8570   80.43 -0.2164  0.0228  0.2392  1374.5861  0.181997 -420.387334 -420.377554 -420.376610 -420.422610  35.430 -1927.158578 -1939.684912 -1951.539812 -1786.052511
101414  gdb_101415                 CCN(C)C1COC1=O       3.14317    1.013890    0.925440   3.5169   75.55 -0.2206  0.0059  0.2264  1358.7734  0.169971 -440.291838 -440.282198 -440.281254 -440.327076  34.431 -1879.504917 -1891.230550 -1902.492454 -1745.112569
101415  gdb_101416                 COC(C)C1CCC1=O       2.84139    1.078430    0.836280   1.9777   80.29 -0.2414 -0.0204  0.2209  1418.1593  0.179878 -424.229552 -424.219505 -424.218561 -424.265204  36.084 -1989.024062 -2001.383480 -2013.238380 -1848.514130
101416  gdb_101417                 COC(C)C1CNC1=O       2.93762    1.088810    0.849830   3.0005   76.71 -0.2492  0.0346  0.2838  1376.9945  0.169506 -440.300057 -440.290146 -440.289202 -440.335388  35.239 -1884.662413 -1896.217991 -1907.479895 -1750.328424
101417  gdb_101418                 COC(C)C1COC1=N       2.96855    1.085010    0.850500   2.1156   77.06 -0.2603  0.0263  0.2866  1379.7136  0.169573 -440.275996 -440.266310 -440.265366 -440.311080  34.705 -1869.563919 -1881.260687 -1892.522591 -1735.074935
101418  gdb_101419                 COC(C)C1COC1=O       3.00888    1.078330    0.848540   3.6792   72.08 -0.2665  0.0083  0.2748  1361.8915  0.157565 -460.180404 -460.170860 -460.169916 -460.215473  33.675 -1821.850017 -1832.747339 -1843.416247 -1694.089185
101419  gdb_101420                 COC(C)C1NCC1=O       2.33060    1.295890    1.043600   2.2606   76.38 -0.2359 -0.0181  0.2178  1253.7446  0.168496 -440.265325 -440.255363 -440.254419 -440.301016  35.335 -1862.867771 -1874.391346 -1885.653250 -1728.759685
101420  gdb_101421                 COC(C)C1OCC1=O       2.35243    1.317950    1.064020   1.8047   72.73 -0.2513 -0.0245  0.2268  1221.8215  0.156019 -460.146646 -460.136909 -460.135965 -460.181907  34.298 -1800.666568 -1811.442780 -1822.111688 -1673.026218
101421  gdb_101422                 OCC(O)C1CCC1=O       3.15764    1.031610    0.936860   3.3331   71.82 -0.2555 -0.0335  0.2220  1310.3757  0.158001 -460.164071 -460.154817 -460.153873 -460.198664  34.143 -1811.600913 -1822.680212 -1833.349120 -1683.541386
101422  gdb_101423                 OCC(O)C1CNC1=O       3.09876    1.073040    0.958600   3.7694   68.34 -0.2580  0.0168  0.2748  1260.8180  0.147640 -476.233984 -476.224886 -476.223942 -476.268355  33.255 -1706.867778 -1717.155788 -1727.231700 -1585.046318
101423  gdb_101424                 OCC(O)C1COC1=N       3.14953    1.054120    0.947370   2.3938   68.79 -0.2610  0.0114  0.2723  1271.3070  0.147514 -476.210106 -476.201141 -476.200197 -476.244401  32.856 -1691.884118 -1702.255587 -1712.331499 -1570.014968
101424  gdb_101425                 OCC(O)C1COC1=O       3.13580    1.065970    0.950470   2.7669   63.92 -0.2703 -0.0055  0.2648  1249.5248  0.135374 -496.113373 -496.104512 -496.103567 -496.147641  31.976 -1643.454229 -1653.002406 -1662.484694 -1528.305700
101425  gdb_101426                 OCC(O)C1NCC1=O       2.69092    1.052320    0.949980   0.7806   68.72 -0.2455 -0.0305  0.2150  1296.9718  0.146437 -476.199311 -476.190090 -476.189146 -476.233983  33.597 -1685.110159 -1695.320985 -1705.396897 -1563.477579
101426  gdb_101427                 OCC(O)C1OCC1=O       2.68834    1.057890    0.986620   1.3157   65.04 -0.2614 -0.0396  0.2218  1261.3278  0.133629 -496.077253 -496.068129 -496.067185 -496.111899  32.732 -1620.788604 -1630.171746 -1639.654662 -1505.877273
101427  gdb_101428                  CC(CO)C1CCC1C       2.57606    1.029790    0.824860   1.3856   88.80 -0.2620  0.0758  0.3377  1507.0672  0.227981 -389.482760 -389.472142 -389.471198 -389.518180  39.831 -2283.904974 -2299.460922 -2313.687806 -2116.763560
101428  gdb_101429                  CC(CO)C1CCC1O       2.36356    1.161860    0.863250   0.5088   81.42 -0.2511  0.0684  0.3195  1406.8014  0.204847 -425.409218 -425.398951 -425.398007 -425.444407  38.447 -2101.423475 -2115.421945 -2128.462837 -1947.252043
101429  gdb_101430                  CC(CO)C1COC1C       2.61418    1.043780    0.821400   2.3200   81.42 -0.2405  0.0710  0.3115  1459.7864  0.204071 -425.406135 -425.395635 -425.394691 -425.441951  38.195 -2099.488864 -2113.341125 -2126.382017 -1945.710881
101430  gdb_101431                  CC(CO)C1OCC1C       2.57663    1.071360    0.838250   1.0373   81.63 -0.2416  0.0670  0.3086  1447.9085  0.204267 -425.406582 -425.396125 -425.395181 -425.442425  38.099 -2099.769361 -2113.648605 -2126.689497 -1946.008320
101431  gdb_101432                  CC(CO)C1OCC1O       2.57167    1.137160    0.864620   3.5339   74.76 -0.2452  0.0544  0.2996  1368.8197  0.180545 -461.332268 -461.321943 -461.320999 -461.368109  37.010 -1916.803424 -1928.987766 -1940.842666 -1776.156067
101432  gdb_101433                  CC1CCC1C(O)CO       2.88350    0.982930    0.821710   2.4725   81.56 -0.2530  0.0582  0.3112  1477.0334  0.205196 -425.412581 -425.402512 -425.401568 -425.447612  37.940 -2103.533787 -2117.656505 -2130.697397 -1949.263210
101433  gdb_101434                  CC1COC1C(O)CO       2.81138    1.062710    0.856380   0.7436   74.68 -0.2450  0.0570  0.3020  1395.9362  0.181043 -461.335783 -461.325629 -461.324685 -461.371626  36.549 -1919.009118 -1931.300765 -1943.155665 -1778.363016
101434  gdb_101435                  CC1OCC1C(O)CO       2.88362    1.011620    0.826390   2.2376   74.44 -0.2484  0.0529  0.3013  1420.5343  0.181132 -461.335401 -461.325430 -461.324485 -461.370979  36.307 -1918.769410 -1931.175890 -1943.030163 -1777.957018
101435  gdb_101436                  CCC(C)C1CCC1C       2.64554    0.967140    0.822370   0.0512   95.96 -0.2755  0.0786  0.3541  1591.2484  0.251256 -353.560952 -353.550028 -353.549084 -353.596784  41.183 -2469.304391 -2486.446054 -2501.858930 -2289.306572
101436  gdb_101437                  CCC(C)C1CCC1O       2.74398    0.990900    0.833110   1.3997   89.29 -0.2541  0.0718  0.3259  1528.6666  0.227814 -389.487268 -389.476619 -389.475675 -389.522943  39.888 -2286.733785 -2302.270280 -2316.497164 -2119.752385
101437  gdb_101438                  CCC(C)C1COC1C       2.68568    0.980840    0.818000   1.8272   88.49 -0.2392  0.0744  0.3135  1544.8513  0.227550 -389.484335 -389.473603 -389.472659 -389.520448  39.443 -2284.893301 -2300.377713 -2314.604597 -2118.186750
101438  gdb_101439                  CCC(C)C1OCC1C       2.60435    1.024250    0.853170   1.6105   89.11 -0.2396  0.0769  0.3165  1516.9117  0.227699 -389.485513 -389.474796 -389.473851 -389.521486  39.382 -2285.632507 -2301.126331 -2315.352588 -2118.838104
101439  gdb_101440                  CCC(C)C1OCC1O       2.60890    1.073740    0.868300   2.4119   82.33 -0.2442  0.0597  0.3039  1445.7739  0.203892 -425.410554 -425.399978 -425.399034 -425.446679  38.287 -2102.261827 -2116.066397 -2129.107289 -1948.677744
101440  gdb_101441                  CCC(O)C1CCC1C       2.78765    0.985260    0.824490   1.4067   88.96 -0.2541  0.0684  0.3226  1538.5593  0.227858 -389.489214 -389.478566 -389.477622 -389.524792  39.912 -2287.954917 -2303.492040 -2317.718924 -2120.912649
101441  gdb_101442                  CCC(O)C1CCC1O       2.64981    1.088070    0.861450   2.9484   81.66 -0.2415  0.0596  0.3011  1433.7047  0.204904 -425.418815 -425.408694 -425.407750 -425.454678  37.999 -2107.445678 -2121.535765 -2134.576658 -1953.697188
101442  gdb_101443                  CCC(O)C1COC1C       2.79149    1.012760    0.828960   2.2268   81.70 -0.2411  0.0636  0.3047  1482.1009  0.203913 -425.412694 -425.402173 -425.401229 -425.448748  38.231 -2103.604696 -2117.443779 -2130.484671 -1949.976060
101443  gdb_101444                  CCC(O)C1OCC1C       2.67636    1.058030    0.857050   1.1505   81.93 -0.2400  0.0642  0.3042  1460.3748  0.203988 -425.413040 -425.402486 -425.401542 -425.449100  38.238 -2103.821814 -2117.640190 -2130.681082 -1950.196943
101444  gdb_101445                  CCC(O)C1OCC1O       2.76324    1.095660    0.879840   2.1407   74.68 -0.2470  0.0485  0.2955  1384.4072  0.181092 -461.340824 -461.330932 -461.329988 -461.375923  36.338 -1922.172391 -1934.628445 -1946.483345 -1781.059422
101445  gdb_101446                  COC(C)C1CCC1C       2.13351    1.280510    1.065410   1.1394   89.10 -0.2479  0.0771  0.3251  1340.3320  0.227520 -389.478334 -389.467682 -389.466738 -389.513919  39.458 -2281.127619 -2296.662232 -2310.889116 -2114.089744
101446  gdb_101447                  COC(C)C1CCC1O       2.21318    1.337110    1.073090   2.3400   81.72 -0.2419  0.0704  0.3123  1275.2910  0.204762 -425.408899 -425.398824 -425.397880 -425.443861  37.612 -2101.223299 -2115.342252 -2128.383144 -1946.909423
101447  gdb_101448                  COC(C)C1COC1C       2.31326    1.241080    1.009930   2.9112   81.95 -0.2331  0.0727  0.3058  1326.4056  0.203566 -425.401430 -425.390885 -425.389941 -425.437590  37.784 -2096.536434 -2110.360458 -2123.401350 -1942.974314
101448  gdb_101449                  COC(C)C1OCC1C       2.19205    1.352120    1.050390   2.0165   82.02 -0.2346  0.0772  0.3118  1293.4509  0.203746 -425.400735 -425.390292 -425.389348 -425.436356  37.714 -2096.100316 -2109.988345 -2123.029237 -1942.199968
101449  gdb_101450                  COC(C)C1OCC1O       2.27191    1.404320    1.066810   2.0788   74.92 -0.2450  0.0699  0.3149  1226.9735  0.181006 -461.331636 -461.321839 -461.320895 -461.366551  35.722 -1916.406838 -1928.922505 -1940.777405 -1775.178408
101450  gdb_101451                  OCC(O)C1CCC1O       2.28421    1.216980    0.929900   1.5287   74.67 -0.2449  0.0579  0.3029  1323.0391  0.180770 -461.332650 -461.322447 -461.321503 -461.367934  37.521 -1917.043133 -1929.304031 -1941.158931 -1776.046253
101451  gdb_101452                  OCC(O)C1OCC1O       2.93184    1.095610    0.878470   2.6041   67.57 -0.2515  0.0465  0.2980  1321.6998  0.158022 -497.263729 -497.254219 -497.253275 -497.298472  34.746 -1737.461352 -1748.379381 -1759.048289 -1609.239928
101452  gdb_101453                 CC(CO)C1CCC=C1       3.41724    0.926290    0.767580   1.2884   87.75 -0.2355  0.0270  0.2626  1530.6588  0.205849 -388.301160 -388.291338 -388.290394 -388.336145  36.758 -2170.291960 -2184.570300 -2197.611192 -2016.248540
101453  gdb_101454                 CC(CO)C1COC=N1       3.43308    0.974730    0.809290   1.6994   75.38 -0.2497  0.0183  0.2680  1411.1964  0.171204 -440.295277 -440.285922 -440.284977 -440.330070  33.870 -1881.662920 -1893.567393 -1904.828670 -1746.991331
101454  gdb_101455                 CC(CO)C1OCC=C1       3.71422    0.957530    0.902910   1.0206   80.32 -0.2322  0.0163  0.2485  1373.7333  0.181520 -424.224637 -424.214977 -424.214032 -424.259519  35.240 -1985.939856 -1998.542119 -2010.396391 -1844.946741
101455  gdb_101456                 CCC(C)C1CCC=C1       3.22534    0.937400    0.770810   0.1778   94.96 -0.2330  0.0296  0.2626  1587.1666  0.229354 -352.379166 -352.369132 -352.368188 -352.414430  37.979 -2355.574660 -2371.497701 -2385.724585 -2188.591377
101456  gdb_101457                 CCC(C)C1COC=N1       3.32812    0.980950    0.809390   1.4654   82.76 -0.2456  0.0234  0.2690  1469.5127  0.194640 -404.372580 -404.362999 -404.362055 -404.407543  35.102 -2066.504481 -2080.044870 -2092.492766 -1918.824631
101457  gdb_101458                 CCC(C)C1OCC=C1       3.11066    1.020650    0.832740   1.3682   88.21 -0.2288  0.0172  0.2460  1475.1107  0.204936 -388.302450 -388.292527 -388.291583 -388.337949  36.548 -2171.101446 -2185.316408 -2198.357300 -2017.380567
101458  gdb_101459                 CCC(O)C1CCC=C1       3.79092    0.906110    0.860290   1.5551   87.90 -0.2434  0.0157  0.2591  1486.7977  0.205952 -388.309326 -388.299582 -388.298637 -388.344313  36.615 -2175.416198 -2189.743484 -2202.783748 -2021.374034
101459  gdb_101460                 CCC(O)C1COC=N1       4.01938    0.949850    0.915400   1.1135   75.55 -0.2529  0.0134  0.2663  1364.2059  0.171384 -440.303741 -440.294547 -440.293603 -440.338301  33.532 -1886.974156 -1898.979658 -1910.241562 -1752.156358
101460  gdb_101461                 CCC(O)C1OCC=C1       3.33924    1.009730    0.836210   0.9811   80.99 -0.2287  0.0171  0.2458  1432.5012  0.181435 -424.230129 -424.220526 -424.219582 -424.264963  35.310 -1989.386135 -2002.024166 -2013.879066 -1848.362900
101461  gdb_101462                 COC(C)C1CCC=C1       2.95207    1.075430    0.875780   0.9965   87.76 -0.2338  0.0262  0.2600  1421.2626  0.205255 -388.297611 -388.287698 -388.286754 -388.333159  36.392 -2168.064930 -2182.286167 -2195.327059 -2014.374799
101462  gdb_101463                 COC(C)C1COC=N1       3.25384    1.077270    0.870250   1.3574   76.07 -0.2463  0.0216  0.2679  1354.9591  0.170634 -440.291218 -440.281801 -440.280857 -440.326258  33.514 -1879.115861 -1890.981429 -1902.243333 -1744.599267
101463  gdb_101464                 COC(C)C1OCC=C1       2.69576    1.242530    1.066310   1.5483   80.70 -0.2278  0.0226  0.2505  1252.7233  0.180868 -424.217653 -424.207967 -424.207023 -424.252942  34.847 -1981.557333 -1994.143281 -2005.998181 -1840.819614
101464  gdb_101465                 OCC(O)C1CCC=C1       3.87635    0.909570    0.868270   2.9051   80.29 -0.2488  0.0077  0.2565  1415.2146  0.183214 -424.232795 -424.223599 -424.222655 -424.267305  34.673 -1991.059074 -2003.952502 -2015.807402 -1849.832526
101465  gdb_101466                 OCC(O)C1COC=N1       4.14116    0.944860    0.917410   2.4419   68.08 -0.2536  0.0042  0.2577  1301.6947  0.148757 -476.226264 -476.217666 -476.216721 -476.260103  31.563 -1702.023409 -1712.625173 -1722.700458 -1579.868114
101466  gdb_101467                 OCC(O)C1OCC=C1       3.61624    1.003670    0.837230   0.9347   73.63 -0.2327  0.0189  0.2516  1369.0033  0.158497 -460.153089 -460.143902 -460.142958 -460.187568  33.615 -1804.709609 -1815.830951 -1826.499859 -1676.578546
101467  gdb_101468                  CC(CO)C1CCCC1       3.25412    0.890900    0.740170   1.3584   88.72 -0.2612  0.0787  0.3399  1609.5104  0.229721 -389.508528 -389.498254 -389.497310 -389.544268  38.311 -2300.074626 -2315.846437 -2330.073321 -2133.134014
101468  gdb_101469                  CC(CO)C1CCCO1       3.31360    0.940730    0.775660   1.3381   82.01 -0.2485  0.0803  0.3288  1523.8007  0.205827 -425.433871 -425.423739 -425.422795 -425.469784  36.717 -2116.893454 -2130.976638 -2144.017530 -1963.176339
101469  gdb_101470                  CC(CO)C1CCOC1       3.37210    0.897760    0.745850   1.5332   81.64 -0.2394  0.0736  0.3130  1551.1598  0.205677 -425.428109 -425.417967 -425.417023 -425.464007  36.689 -2113.277747 -2127.354656 -2140.395548 -1959.551220
101470  gdb_101471                  CC(CO)C1COCO1       3.38820    0.955200    0.794120   0.8907   74.54 -0.2535  0.0758  0.3292  1451.4140  0.182064 -461.356114 -461.346357 -461.345412 -461.391481  34.965 -1931.767004 -1944.307771 -1956.162044 -1790.822207
101471  gdb_101472                  CC(CO)C1OCCO1       3.73148    0.939580    0.867580   2.1628   74.95 -0.2523  0.0797  0.3319  1407.5980  0.181943 -461.359879 -461.350060 -461.349116 -461.395353  34.974 -1934.129575 -1946.631437 -1958.486337 -1793.251922
101472  gdb_101473                  CCC(C)C1CCCC1       3.12818    0.894840    0.739900   0.0907   95.89 -0.2946  0.0816  0.3762  1673.8294  0.253154 -353.586260 -353.575753 -353.574809 -353.622450  39.538 -2485.185389 -2502.588723 -2518.001599 -2305.412218
101473  gdb_101474                  CCC(C)C1CCCO1       3.52483    0.878900    0.846840   1.4180   89.11 -0.2374  0.0814  0.3188  1554.9308  0.229150 -389.510765 -389.500419 -389.499475 -389.547192  37.947 -2301.478364 -2317.204994 -2331.431878 -2134.968851
101474  gdb_101475                  CCC(C)C1CCOC1       3.27891    0.894180    0.743880   1.6037   88.50 -0.2437  0.0787  0.3224  1618.1131  0.229479 -389.505526 -389.495270 -389.494326 -389.541504  37.800 -2298.190844 -2313.973950 -2328.200835 -2131.399579
101475  gdb_101476                  CCC(C)C1COCO1       3.72624    0.875820    0.859290   1.2595   81.44 -0.2495  0.0789  0.3284  1495.4496  0.205471 -425.432422 -425.422390 -425.421446 -425.468396  36.181 -2115.984193 -2130.130129 -2143.171021 -1962.305357
101476  gdb_101477                  CCC(C)C1OCCO1       3.30768    0.982830    0.803540   1.1017   82.62 -0.2505  0.0904  0.3409  1509.7147  0.205275 -425.438644 -425.428557 -425.427613 -425.474578  36.326 -2119.888554 -2133.999977 -2147.040869 -1966.184617
101477  gdb_101478                  CCC(O)C1CCCC1       3.18472    0.914870    0.771760   1.4426   88.78 -0.2587  0.0729  0.3316  1594.1417  0.229692 -389.514903 -389.504758 -389.503814 -389.550564  38.259 -2304.074996 -2319.927756 -2334.154640 -2137.084811
101478  gdb_101479                  CCC(O)C1CCCO1       3.79596    0.900760    0.869900   1.9793   82.06 -0.2502  0.0777  0.3279  1485.7251  0.206195 -425.442928 -425.433140 -425.432196 -425.478260  36.234 -2122.576803 -2136.875850 -2149.916743 -1968.495105
101479  gdb_101480                  CCC(O)C1CCOC1       3.38100    0.986640    0.970200   2.2125   81.17 -0.2556  0.0711  0.3267  1382.9812  0.206710 -425.435737 -425.426145 -425.425201 -425.470553  35.916 -2118.064386 -2132.486425 -2145.527317 -1963.658894
101480  gdb_101481                  CCC(O)C1COCO1       4.00012    0.901470    0.878390   0.7647   74.56 -0.2555  0.0768  0.3323  1429.1920  0.182408 -461.363810 -461.354289 -461.353345 -461.398788  34.558 -1936.596313 -1949.285172 -1961.140073 -1795.407415
101481  gdb_101482                  CCC(O)C1OCCO1       3.00436    1.053630    0.964630   2.6935   74.67 -0.2497  0.0814  0.3310  1345.5503  0.182213 -461.365447 -461.355863 -461.354919 -461.400588  34.748 -1937.623545 -1950.272872 -1962.127772 -1796.536932
101482  gdb_101483                  COC(C)C1CCCC1       2.61166    1.103360    0.950630   1.0825   88.89 -0.2485  0.0794  0.3280  1416.8623  0.229381 -389.504771 -389.494573 -389.493629 -389.540766  37.778 -2297.717075 -2313.536577 -2327.763461 -2130.936478
101483  gdb_101484                  COC(C)C1CCCO1       3.04854    1.050780    0.862850   1.3303   82.39 -0.2406  0.0829  0.3235  1435.7177  0.205223 -425.428902 -425.418873 -425.417929 -425.464732  36.349 -2113.775362 -2127.923180 -2140.964072 -1960.006164
101484  gdb_101485                  COC(C)C1CCOC1       3.18570    0.978930    0.801850   1.9243   81.92 -0.2476  0.0792  0.3268  1492.0533  0.205516 -425.423325 -425.413322 -425.412378 -425.459147  36.165 -2110.275744 -2124.439877 -2137.480769 -1956.501526
101485  gdb_101486                  COC(C)C1COCO1       3.10864    1.075880    0.885400   0.8120   75.15 -0.2510  0.0871  0.3380  1371.0623  0.181553 -461.351910 -461.342180 -461.341236 -461.387298  34.571 -1929.128956 -1941.686666 -1953.541566 -1788.197337
101486  gdb_101487                  COC(C)C1OCCO1       2.48383    1.346840    1.134940   1.3664   74.46 -0.2423  0.0781  0.3204  1203.9737  0.181608 -461.352171 -461.342388 -461.341443 -461.387557  34.525 -1929.292736 -1941.817188 -1953.671460 -1788.359862
101487  gdb_101488                  OCC(O)C1CCCC1       3.34293    0.908330    0.767850   2.4923   81.35 -0.2542  0.0633  0.3175  1533.7007  0.206978 -425.438586 -425.429000 -425.428056 -425.473801  36.301 -2119.852159 -2134.277963 -2147.318855 -1965.697043
101488  gdb_101489                  OCC(O)C1CCCO1       3.89956    0.901070    0.871780   3.6067   74.52 -0.2491  0.0696  0.3187  1419.1470  0.183431 -461.366321 -461.357075 -461.356130 -461.400969  34.333 -1938.171988 -1951.033413 -1962.887685 -1796.776013
101489  gdb_101490                  OCC(O)C1CCOC1       3.41918    0.996580    0.986760   3.1986   73.70 -0.2501  0.0644  0.3145  1309.1752  0.183984 -461.359389 -461.350365 -461.349420 -461.393566  33.975 -1933.822096 -1946.822827 -1958.677100 -1792.130563
101490  gdb_101491                  OCC(O)C1COCO1       3.93818    0.946060    0.897220   2.3637   67.31 -0.2560  0.0687  0.3247  1336.0931  0.159720 -497.287040 -497.278099 -497.277154 -497.321456  32.578 -1752.089214 -1763.364296 -1774.032576 -1623.662595
101491  gdb_101492                  OCC(O)C1OCCO1       3.48079    1.010470    0.854230   2.4781   68.06 -0.2497  0.0618  0.3115  1358.1792  0.158686 -497.284305 -497.274990 -497.274046 -497.319395  33.428 -1750.372977 -1761.413370 -1772.082278 -1622.369299
101492  gdb_101493                CC(CO)N=C(N)C#N       2.81244    0.935930    0.781490   5.1189   78.16 -0.2579 -0.0475  0.2104  1463.9841  0.146221 -435.276038 -435.265873 -435.264929 -435.311406  36.461 -1709.057785 -1718.676242 -1728.752154 -1587.757785
101493  gdb_101494                CCC(C)N=C(N)C#N       2.47094    0.946020    0.799190   4.8409   85.28 -0.2599 -0.0384  0.2215  1519.3366  0.169078 -399.351969 -399.341366 -399.340421 -399.387901  38.154 -1893.038403 -1904.159745 -1915.421022 -1758.977380
101494  gdb_101495                CC(CO)N=C(N)C=O       2.41026    1.030270    0.808880   5.7441   77.58 -0.2457 -0.0690  0.1768  1443.7506  0.156599 -456.347131 -456.336693 -456.335749 -456.383012  37.190 -1765.597600 -1775.933301 -1786.602209 -1637.986115
101495  gdb_101496                CCC(C)N=C(N)C=O       2.70969    0.883030    0.756700   2.5236   85.29 -0.2458 -0.0600  0.1858  1585.7901  0.180111 -420.435085 -420.424375 -420.423431 -420.471231  38.623 -1957.122760 -1969.065511 -1980.920411 -1816.562626
101496  gdb_101497                 CC(CO)N=C1CCO1       3.66525    0.868480    0.789070   4.1337   79.64 -0.2451  0.0190  0.2641  1511.4395  0.170249 -440.280152 -440.270583 -440.269639 -440.315724  34.434 -1872.171846 -1883.942033 -1895.203937 -1737.989087
101497  gdb_101498                 CCC(C)N=C1CCO1       2.71985    0.971580    0.837730   2.1469   86.67 -0.2469  0.0304  0.2773  1514.4728  0.192990 -404.355685 -404.345585 -404.344641 -404.392104  36.359 -2055.902717 -2069.117429 -2081.565325 -1909.136519
101498  gdb_101499                  CC(CO)N=CNC=O       3.28642    0.733410    0.695890   2.6203   79.71 -0.2553 -0.0262  0.2290  1672.3939  0.157974 -456.369870 -456.359778 -456.358834 -456.405989  35.628 -1779.866528 -1790.419346 -1801.088254 -1652.404389
101499  gdb_101500                  CC(CO)N=COC=O       3.39019    0.748300    0.685870   3.2729   73.05 -0.2700 -0.0315  0.2385  1646.4543  0.144806 -476.236803 -476.226702 -476.225758 -476.273071  34.875 -1708.636726 -1718.295345 -1728.371257 -1588.005651
101500  gdb_101501                  CCC(C)N=CNC=O       2.52908    0.831450    0.699660   1.9018   86.44 -0.2475 -0.0188  0.2287  1685.8782  0.181035 -420.444874 -420.434337 -420.433393 -420.481237  37.294 -1963.265445 -1975.316756 -1987.171656 -1822.841481
101501  gdb_101502                  CCC(C)N=COC=O       3.08209    0.766350    0.650980   4.2700   80.06 -0.2609 -0.0252  0.2358  1734.1080  0.167751 -440.312243 -440.301657 -440.300713 -440.348912  36.586 -1892.309238 -1903.441247 -1914.703151 -1758.814856
101502  gdb_101503                  CC(CO)CC#CC#C       5.65297    0.544470    0.520380   2.2315   94.49 -0.2402 -0.0096  0.2307  2069.3821  0.155807 -385.837323 -385.826638 -385.825694 -385.873560  38.122 -1879.915308 -1890.097896 -1900.766804 -1753.399453
101503  gdb_101504                  CC(CO)CC#CC#N       5.65627    0.542120    0.518510   6.3200   87.14 -0.2806 -0.0369  0.2437  2035.7336  0.145694 -401.938298 -401.928017 -401.927072 -401.974406  35.779 -1794.673857 -1804.220779 -1814.296064 -1674.454428
101504  gdb_101505                  CCC(C)CC#CC#C       5.45111    0.544590    0.521320   1.3517  102.15 -0.2394 -0.0091  0.2304  2142.1158  0.179294 -349.916258 -349.905354 -349.904410 -349.952774  39.376 -2065.780963 -2077.603860 -2089.458760 -1926.325246
101505  gdb_101506                  CCC(C)CC#CC#N       5.44781    0.542330    0.519530   5.5353   94.72 -0.2813 -0.0362  0.2452  2108.3084  0.169217 -366.017406 -366.006914 -366.005969 -366.053778  37.020 -1980.648072 -1991.840323 -2003.101599 -1847.479367
101506  gdb_101507                  CCC(O)CC#CC#C       5.90582    0.549650    0.524680   2.2089   95.06 -0.2387 -0.0093  0.2294  2092.8171  0.155549 -385.841272 -385.830576 -385.829632 -385.877627  38.242 -1882.393341 -1892.569027 -1903.237935 -1755.951532
101507  gdb_101508                  CCC(O)CC#CC#N       5.90820    0.548730    0.523740   6.3607   87.73 -0.2764 -0.0359  0.2405  2055.4471  0.145516 -401.942272 -401.932024 -401.931080 -401.978421  35.845 -1797.167578 -1806.735208 -1816.811120 -1676.973877
101508  gdb_101509                  CCN(C)CC#CC#N       5.57752    0.559550    0.541520   5.4356   91.68 -0.2364 -0.0437  0.1927  2028.6631  0.157569 -382.043563 -382.033288 -382.032344 -382.079714  35.912 -1848.457654 -1858.896894 -1869.565802 -1721.527643
101509  gdb_101510                  COC(C)CC#CC#C       3.38031    0.688810    0.593100   1.9725   94.25 -0.2375 -0.0076  0.2299  1866.7963  0.155191 -385.831539 -385.820816 -385.819871 -385.868110  37.840 -1876.285795 -1886.444539 -1897.112819 -1749.979529
101510  gdb_101511                  COC(C)CC#CC#N       3.38674    0.689540    0.593390   5.8735   86.98 -0.2694 -0.0347  0.2346  1828.7445  0.145124 -401.932875 -401.922560 -401.921616 -401.969317  35.483 -1791.270876 -1800.796463 -1810.872375 -1671.261035
101511  gdb_101512                  OCC(O)CC#CC#C       4.50156    0.588790    0.542380   1.2931   87.35 -0.2386 -0.0104  0.2281  1960.4920  0.132401 -421.761668 -421.751315 -421.750371 -421.797663  36.854 -1696.107881 -1704.721070 -1714.203986 -1582.555108
101512  gdb_101513                  OCC(O)CC#CC#N       4.48963    0.588170    0.541590   5.6765   80.23 -0.2719 -0.0369  0.2350  1923.4322  0.122307 -437.862649 -437.852725 -437.851781 -437.898476  34.486 -1610.870196 -1618.863406 -1627.753326 -1503.589375
101513  gdb_101514                  CC(CO)CC#CC=O       5.93926    0.510800    0.489870   4.5030   84.38 -0.2629 -0.0575  0.2054  2162.7016  0.155634 -423.003534 -422.992579 -422.991635 -423.041724  36.868 -1847.538353 -1857.550887 -1868.219795 -1721.992000
101514  gdb_101515                  CCC(C)CC#CC=O       5.69738    0.511740    0.491200   4.1529   91.82 -0.2623 -0.0568  0.2055  2237.4487  0.179130 -387.082440 -387.071279 -387.070335 -387.120833  38.114 -2033.385811 -2045.046811 -2056.901711 -1894.851904
101515  gdb_101516                  CCC(O)CC#CC=O       6.25958    0.516870    0.495690   4.4444   84.68 -0.2616 -0.0564  0.2052  2181.2274  0.155449 -423.007638 -422.996704 -422.995760 -423.045927  36.953 -1850.113650 -1860.139361 -1870.808269 -1724.629420
101516  gdb_101517                  CCN(C)CC#CC=O       5.89276    0.528890    0.511230   3.9778   89.20 -0.2295 -0.0595  0.1700  2152.0090  0.167567 -403.109643 -403.098769 -403.097824 -403.147166  36.973 -1901.851767 -1912.803682 -1924.064958 -1769.149301
101517  gdb_101518                  COC(C)CC#CC=O       3.54532    0.634590    0.555850   4.7658   84.42 -0.2605 -0.0549  0.2057  1958.7701  0.155028 -422.997948 -422.986942 -422.985998 -423.036555  36.579 -1844.033088 -1854.013619 -1864.682527 -1718.748406
101518  gdb_101519                  OCC(O)CC#CC=O       4.42240    0.559610    0.516600   4.2125   77.31 -0.2625 -0.0572  0.2053  2030.8135  0.132282 -458.927927 -458.917346 -458.916402 -458.965552  35.578 -1663.761047 -1672.230536 -1681.713452 -1550.975090
101519  gdb_101520        CC(C[NH3+])[N-]C(=O)C#N       2.46997    1.019960    0.769280   6.6463   75.92 -0.2688 -0.0423  0.2265  1463.8202  0.147463 -435.300565 -435.290597 -435.289653 -435.335984  35.255 -1724.448698 -1734.190775 -1744.266687 -1603.180701
101520  gdb_101521                CC(CO)CC(=O)C#C       3.98086    0.722070    0.669040   3.9044   79.61 -0.2647 -0.0570  0.2078  1677.7437  0.155029 -423.002865 -422.992177 -422.991233 -423.039467  37.564 -1847.118550 -1857.298628 -1867.967536 -1720.575712
101521  gdb_101522                CC(CO)CC(=O)C#N       3.97778    0.719890    0.664950   4.2594   74.17 -0.2804 -0.0859  0.1946  1654.4761  0.144376 -439.103322 -439.092920 -439.091976 -439.139784  35.786 -1761.552050 -1771.022416 -1781.098328 -1641.298735
101522  gdb_101523                CC(CO)NC(=N)C#N       2.80418    0.937090    0.782360   4.3460   76.83 -0.2446 -0.0357  0.2089  1463.4484  0.146743 -435.279062 -435.268933 -435.267988 -435.314693  35.847 -1710.955372 -1720.596420 -1730.671705 -1589.820407
101523  gdb_101524                CC(CO)NC(=O)C#C       2.79198    0.927360    0.785170   4.2225   77.47 -0.2512 -0.0196  0.2316  1477.7654  0.144872 -439.076674 -439.066269 -439.065324 -439.113061  36.703 -1744.830190 -1754.298673 -1764.373958 -1624.529812
101524  gdb_101525                CC(CO)OC(=N)C#C       2.82579    0.975070    0.807630   1.9694   77.40 -0.2647 -0.0327  0.2320  1436.6411  0.144841 -439.052871 -439.042820 -439.041876 -439.088336  36.158 -1729.893593 -1739.584215 -1749.660127 -1609.014652
101525  gdb_101526                CC(CO)OC(=N)C#N       2.86028    0.965180    0.803230   2.3514   72.06 -0.2809 -0.0583  0.2226  1417.1204  0.134231 -455.153734 -455.143968 -455.143024 -455.189115  34.330 -1644.581862 -1653.562144 -1663.045060 -1530.027584
101526  gdb_101527                CC(CO)OC(=O)C#C       2.86535    0.971380    0.809500   1.3430   72.88 -0.2760 -0.0462  0.2298  1418.6313  0.132534 -458.953605 -458.943633 -458.942688 -458.989221  35.176 -1679.874223 -1688.725865 -1698.208154 -1565.827600
101527  gdb_101528                CC(CO)OC(=O)C#N       2.88115    0.964180    0.805640   3.1503   67.63 -0.2911 -0.0728  0.2183  1398.9799  0.121866 -475.052655 -475.042951 -475.042007 -475.088206  33.435 -1593.424819 -1601.555453 -1610.445373 -1485.714781
101528  gdb_101529                CCC(C)CC(=O)C#C       3.84538    0.722340    0.668260   2.6179   86.82 -0.2629 -0.0557  0.2071  1747.4677  0.178542 -387.081422 -387.070528 -387.069583 -387.118278  38.808 -2032.747007 -2044.575552 -2056.429824 -1893.248619
101529  gdb_101530                CCC(C)CC(=O)C#N       3.84398    0.719600    0.664190   3.7306   81.30 -0.2942 -0.0844  0.2097  1724.8000  0.167893 -403.182069 -403.171457 -403.170513 -403.218772  37.039 -1947.299734 -1958.416056 -1969.677960 -1814.082711
101530  gdb_101531                CCC(C)NC(=N)C#N       2.49354    0.928540    0.791740   3.2543   83.75 -0.2485 -0.0395  0.2090  1529.8707  0.169792 -399.355999 -399.345449 -399.344505 -399.392206  37.501 -1895.567265 -1906.721865 -1917.983769 -1761.678807
101531  gdb_101532                CCC(C)NC(=O)C#C       2.44925    0.931760    0.834990   3.6166   84.41 -0.2548 -0.0228  0.2320  1510.4342  0.167986 -403.153917 -403.143147 -403.142203 -403.191146  38.249 -1929.634101 -1940.651276 -1951.913180 -1796.747147
101532  gdb_101533                CCC(C)OC(=N)C#C       2.47463    1.001640    0.826430   0.8124   84.67 -0.2615 -0.0258  0.2357  1484.3599  0.167807 -403.131162 -403.120666 -403.119722 -403.167096  37.854 -1915.355133 -1926.544246 -1937.806150 -1781.655556
101533  gdb_101534                CCC(C)OC(=N)C#N       2.48648    0.997820    0.824790   3.2047   79.25 -0.2900 -0.0516  0.2384  1460.9135  0.157322 -419.232773 -419.222597 -419.221653 -419.268558  35.948 -1830.512779 -1841.013515 -1851.682423 -1703.097077
101534  gdb_101535                CCC(C)OC(=O)C#C       2.50199    1.003530    0.830680   1.9806   80.08 -0.2764 -0.0390  0.2374  1463.1912  0.155534 -423.032246 -423.021832 -423.020888 -423.068319  36.858 -1865.555392 -1875.907408 -1886.576316 -1738.680602
101535  gdb_101536                CCC(C)OC(=O)C#N       2.50048    1.001040    0.830050   4.5595   74.75 -0.3122 -0.0658  0.2464  1439.8504  0.144986 -439.132112 -439.121999 -439.121055 -439.168070  35.038 -1779.618034 -1789.269750 -1799.345662 -1659.048455
101536  gdb_101537                CCC(O)CC(=O)C#C       3.24498    0.845020    0.752070   3.6489   79.34 -0.2599 -0.0589  0.2009  1560.3628  0.155320 -423.006163 -422.995565 -422.994621 -423.042767  37.419 -1849.188074 -1859.424629 -1870.093537 -1722.646492
101537  gdb_101538                CCC(O)CC(=O)C#N       3.17664    0.870030    0.761700   4.6141   74.17 -0.2850 -0.0857  0.1993  1515.5126  0.144735 -439.107285 -439.097017 -439.096072 -439.143617  35.596 -1764.038868 -1773.593320 -1783.668605 -1643.703977
101538  gdb_101539                CCN(C)CC(=O)C#C       2.62101    0.958580    0.826900   2.9787   82.91 -0.2228 -0.0577  0.1651  1480.9424  0.167063 -403.108906 -403.098170 -403.097226 -403.145845  37.683 -1901.389293 -1912.427804 -1923.689708 -1768.320362
101539  gdb_101540                CCN(C)CC(=O)C#N       2.58754    0.989910    0.846160   4.2491   78.04 -0.2391 -0.0852  0.1539  1433.9669  0.156375 -419.210380 -419.199882 -419.198938 -419.247472  35.984 -1816.460970 -1826.759648 -1837.428556 -1689.865422
101540  gdb_101541                COC(C)CC(=O)C#C       2.60941    0.965160    0.878910   2.1642   80.48 -0.2526 -0.0620  0.1906  1422.3405  0.154707 -422.996225 -422.985636 -422.984691 -423.032971  37.137 -1842.951890 -1853.194092 -1863.862372 -1716.499414
101541  gdb_101542                COC(C)CC(=O)C#N       2.61002    0.965730    0.879370   2.9099   75.41 -0.2705 -0.0909  0.1796  1396.6177  0.144014 -439.096234 -439.085926 -439.084981 -439.132968  35.370 -1757.104266 -1766.633618 -1776.708902 -1637.021634
101542  gdb_101543                OCC(O)CC(=O)C#C       3.20705    0.864730    0.756610   3.8020   72.19 -0.2631 -0.0673  0.1958  1481.3304  0.132374 -458.928684 -458.918589 -458.917645 -458.964958  35.570 -1664.236072 -1673.010530 -1682.493446 -1550.602349
101543  gdb_101544                OCC(O)CC(=O)C#N       2.93307    0.921810    0.784590   3.9663   66.92 -0.2779 -0.0878  0.1901  1418.6582  0.121426 -475.027161 -475.017169 -475.016225 -475.063354  34.264 -1577.427104 -1585.377016 -1594.266936 -1470.119928
101544  gdb_101545                CC(CO)CC(=O)C=O       3.37769    0.751830    0.678880   1.9906   73.11 -0.2521 -0.0954  0.1567  1651.9683  0.155026 -460.178876 -460.168254 -460.167310 -460.215738  36.535 -1820.891183 -1831.112050 -1841.780958 -1694.255475
101545  gdb_101546                CC(CO)NC(=N)C=O       3.22535    0.839840    0.733720   4.6363   76.08 -0.2310 -0.0635  0.1675  1551.7623  0.157338 -456.352976 -456.342642 -456.341698 -456.388847  36.520 -1769.265391 -1779.666352 -1790.335260 -1641.647630
101546  gdb_101547                CC(CO)NC(=O)C=O       2.43794    1.015220    0.821720   3.3467   71.12 -0.2458 -0.0706  0.1752  1422.4243  0.145257 -476.257597 -476.247367 -476.246423 -476.294124  35.317 -1721.685148 -1731.262818 -1741.338730 -1601.216598
101547  gdb_101548                CC(CO)OC(=N)C=O       3.28558    0.866330    0.754660   0.9763   70.89 -0.2744 -0.0813  0.1931  1500.8719  0.144990 -476.231296 -476.221318 -476.220374 -476.266950  34.994 -1705.181034 -1714.916836 -1724.992748 -1584.164668
101548  gdb_101549                CC(CO)OC(=O)C=O       2.50155    1.063070    0.837350   1.2274   66.44 -0.2706 -0.0898  0.1807  1373.1993  0.132526 -496.128823 -496.118849 -496.117905 -496.164879  34.165 -1653.149243 -1661.999002 -1671.481918 -1539.122700
101549  gdb_101550                CCC(C)CC(=O)C=O       3.28449    0.751160    0.678300   1.1421   80.16 -0.2501 -0.0941  0.1560  1722.7095  0.178568 -424.257283 -424.246459 -424.245514 -424.294386  37.763 -2006.425515 -2018.297357 -2030.151630 -1866.826097
101550  gdb_101551                CCC(C)NC(=N)C=O       2.77064    0.851830    0.738710   3.6824   83.06 -0.2353 -0.0673  0.1679  1614.7637  0.180351 -420.429782 -420.419047 -420.418103 -420.466227  38.133 -1953.795080 -1965.722143 -1977.577043 -1813.422571
101551  gdb_101552                CCC(C)NC(=O)C=O       2.18073    0.965740    0.902950   2.3822   77.94 -0.2492 -0.0745  0.1748  1462.7649  0.168514 -440.335273 -440.324756 -440.323812 -440.372234  36.795 -1906.760770 -1917.936078 -1929.197982 -1773.449621
101552  gdb_101553                CCC(C)OC(=N)C=O       2.73654    0.914990    0.773410   2.5139   78.12 -0.2676 -0.0745  0.1931  1538.6148  0.168090 -440.310317 -440.299941 -440.298997 -440.346362  36.599 -1891.100655 -1902.364442 -1913.626346 -1757.214708
101553  gdb_101554                CCC(C)OC(=O)C=O       2.22678    1.067460    0.866590   2.0214   73.60 -0.2631 -0.0826  0.1806  1424.9605  0.155484 -460.207372 -460.196941 -460.195996 -460.243975  35.873 -1838.772680 -1849.113401 -1859.781681 -1711.974446
101554  gdb_101555                CCC(O)CC(=O)C=O       3.08026    0.814250    0.708540   1.2783   72.91 -0.2531 -0.0991  0.1541  1610.5559  0.154950 -460.183265 -460.172685 -460.171741 -460.220251  36.617 -1823.645320 -1833.892542 -1844.561450 -1697.087423
101555  gdb_101556                CCN(C)CC(=O)C=O       2.31505    1.120050    0.858000   1.8810   79.70 -0.2225 -0.0876  0.1349  1405.9313  0.167481 -440.284273 -440.273641 -440.272697 -440.321183  36.636 -1874.757811 -1885.860955 -1897.122859 -1741.414659
101556  gdb_101557                COC(C)CC(=O)C=O       2.24848    1.023970    0.982050   2.2258   73.48 -0.2448 -0.0891  0.1557  1368.8710  0.154803 -460.173476 -460.162798 -460.161854 -460.211001  36.099 -1817.502635 -1827.688361 -1838.357269 -1691.282965
101557  gdb_101558                OCC(O)CC(=O)C=O       2.50475    1.065050    0.783900   0.8657   66.85 -0.2654 -0.1095  0.1559  1392.3961  0.132558 -496.105514 -496.095641 -496.094697 -496.141406  34.482 -1638.522635 -1647.435773 -1656.918689 -1524.393181
101558  gdb_101559                 CC(CO)CC(=O)CO       4.48163    0.643910    0.623360   3.9294   75.93 -0.2659 -0.0250  0.2409  1823.5444  0.178980 -461.376348 -461.365358 -461.364414 -461.413623  38.582 -1944.464021 -1956.231070 -1968.085970 -1804.716512
101559  gdb_101560                 CC(CO)NC(=O)CO       3.31186    0.785620    0.706660   5.2053   73.34 -0.2498  0.0271  0.2769  1634.3685  0.168931 -477.450678 -477.439958 -477.439014 -477.487839  37.600 -1842.502593 -1853.549889 -1864.811793 -1709.060922
101560  gdb_101561                 CC(CO)OC(=N)CO       3.27831    0.826160    0.727230   2.8460   73.14 -0.2596  0.0310  0.2907  1588.1338  0.168388 -477.421860 -477.411029 -477.410084 -477.458808  37.753 -1824.419039 -1835.396682 -1846.657958 -1690.843708
101561  gdb_101562                 CC(CO)OC(=O)CN       3.31325    0.819500    0.727340   0.3741   72.29 -0.2498  0.0101  0.2599  1604.2120  0.168911 -477.449759 -477.438882 -477.437938 -477.487260  37.607 -1841.925913 -1852.874690 -1864.136594 -1708.697594
101562  gdb_101563                 CC(CO)OC(=O)CO       3.40593    0.819010    0.728330   1.5682   68.98 -0.2736 -0.0004  0.2731  1570.7449  0.156303 -497.329066 -497.318589 -497.317645 -497.365606  36.524 -1778.460907 -1788.772135 -1799.441043 -1651.367117
101563  gdb_101564                 CCC(=N)OC(C)CO       2.36755    1.024080    0.801310   0.8107   80.06 -0.2653  0.0268  0.2922  1519.5740  0.192193 -441.497564 -441.486718 -441.485774 -441.534167  38.823 -2008.257213 -2021.003176 -2033.451072 -1861.350454
101564  gdb_101565                 CCC(=O)CC(C)CO       4.36559    0.644340    0.618490   3.6126   83.00 -0.2425 -0.0075  0.2349  1906.2891  0.202013 -425.452968 -425.441386 -425.440442 -425.490997  40.468 -2128.876993 -2142.050290 -2155.091182 -1976.487688
101565  gdb_101566                 CCC(=O)CC(C)OC       2.57565    0.909950    0.795280   2.1564   83.02 -0.2365 -0.0041  0.2324  1604.2183  0.201750 -425.448615 -425.437055 -425.436111 -425.486824  40.055 -2126.145447 -2139.332548 -2152.373440 -1973.869093
101566  gdb_101567                 CCC(=O)CC(O)CO       3.78623    0.719270    0.667440   3.6451   76.07 -0.2456 -0.0150  0.2305  1741.9246  0.179411 -461.379827 -461.368938 -461.367994 -461.417192  38.441 -1946.647125 -1958.477552 -1970.332452 -1806.956091
101567  gdb_101568                 CCC(=O)NC(C)CO       3.14715    0.794590    0.719140   3.8940   80.67 -0.2356  0.0407  0.2763  1687.7681  0.192120 -441.526281 -441.515017 -441.514073 -441.564242  39.466 -2026.277389 -2038.761053 -2051.208949 -1880.222787
101568  gdb_101569                 CCC(=O)OC(C)CO       3.30445    0.823560    0.730720   1.3147   76.03 -0.2712  0.0135  0.2847  1635.1819  0.179529 -461.407897 -461.396948 -461.396003 -461.445661  38.110 -1964.261302 -1976.054079 -1987.908351 -1824.820645
101569  gdb_101570                 CCC(C)CC(=O)CC       4.22761    0.644880    0.618430   2.3619   90.06 -0.2405 -0.0065  0.2340  1979.3602  0.225524 -389.531409 -389.519623 -389.518678 -389.569634  41.709 -2314.432660 -2329.255677 -2343.481934 -2149.051408
101570  gdb_101571                 CCC(C)CC(=O)CO       4.35004    0.644160    0.622640   2.9299   82.97 -0.2641 -0.0239  0.2402  1897.5601  0.202499 -425.454895 -425.443699 -425.442755 -425.492395  39.822 -2130.086203 -2143.501718 -2156.542610 -1977.364945
101571  gdb_101572                 CCC(C)CC(=O)NC       4.24472    0.661530    0.653390   3.2586   87.79 -0.2417  0.0368  0.2785  1888.5816  0.215279 -405.597713 -405.585968 -405.585024 -405.636505  40.936 -2207.434845 -2221.394410 -2235.028298 -2048.786765
101572  gdb_101573                 CCC(C)CC(=O)OC       4.37752    0.673840    0.644200   1.5026   83.31 -0.2676  0.0180  0.2857  1864.3302  0.202975 -425.475335 -425.463990 -425.463046 -425.513164  39.509 -2142.912487 -2156.234503 -2169.275395 -1990.397680
101573  gdb_101574                 CCC(C)NC(=O)CC       2.64498    0.835950    0.739440   3.2941   87.56 -0.2392  0.0375  0.2767  1719.5375  0.215151 -405.603506 -405.591845 -405.590901 -405.642223  41.055 -2211.070005 -2225.082281 -2238.716169 -2052.374861
101574  gdb_101575                 CCC(C)NC(=O)CO       2.64025    0.849790    0.746230   4.3446   80.15 -0.2529  0.0240  0.2769  1639.4447  0.192028 -441.527671 -441.516573 -441.515628 -441.565528  39.175 -2027.149627 -2039.737457 -2052.184726 -1881.029764
101575  gdb_101576                 CCC(C)NC(=O)NC       2.80433    0.837100    0.735220   3.3805   84.58 -0.2371  0.0648  0.3019  1692.0709  0.204122 -421.658953 -421.647334 -421.646390 -421.697036  40.601 -2097.259325 -2110.408776 -2123.449668 -1944.543714
101576  gdb_101577                 CCC(C)NC(=O)OC       2.71558    0.868370    0.764670   2.1945   80.52 -0.2471  0.0647  0.3118  1632.6039  0.191954 -441.540747 -441.529408 -441.528464 -441.579123  39.116 -2035.354934 -2047.791535 -2060.239431 -1889.560748
101577  gdb_101578                 CCC(C)OC(=N)CO       2.73379    0.870520    0.743700   2.3909   80.41 -0.2543  0.0384  0.2926  1627.1604  0.191415 -441.500148 -441.488909 -441.487965 -441.537422  39.413 -2009.878697 -2022.378048 -2034.825944 -1863.392996
101578  gdb_101579                 CCC(C)OC(=N)OC       2.74317    0.918000    0.777860   1.2667   80.76 -0.2529  0.0611  0.3140  1593.8265  0.191738 -441.505105 -441.494207 -441.493263 -441.541654  38.692 -2012.989259 -2025.702591 -2038.150487 -1866.048614
101579  gdb_101580                 CCC(C)OC(=O)CC       2.73850    0.874680    0.748530   1.7611   83.21 -0.2643  0.0214  0.2857  1668.4946  0.202522 -425.486323 -425.474948 -425.474004 -425.524380  39.791 -2149.807556 -2163.110747 -2176.151639 -1997.435821
101580  gdb_101581                 CCC(C)OC(=O)CN       2.74513    0.871380    0.745600   1.9008   79.43 -0.2441  0.0177  0.2619  1636.9627  0.191969 -441.528292 -441.517014 -441.516070 -441.565989  39.258 -2027.539310 -2040.014189 -2052.462085 -1881.319045
101581  gdb_101582                 CCC(C)OC(=O)CO       2.79017    0.874750    0.749180   3.1700   76.14 -0.2676  0.0070  0.2746  1600.8668  0.179425 -461.408000 -461.397137 -461.396193 -461.444896  38.114 -1964.325936 -1976.172678 -1988.027578 -1824.340600
101582  gdb_101583                 CCC(C)OC(=O)NC       2.77293    0.897840    0.766730   2.2935   80.69 -0.2482  0.0682  0.3164  1615.7042  0.191826 -441.545387 -441.534028 -441.533083 -441.583131  39.230 -2038.266576 -2050.690627 -2063.137895 -1892.075804
101583  gdb_101584                 CCC(O)CC(=N)OC       3.48525    0.801620    0.694960   2.5839   81.22 -0.2568  0.0214  0.2782  1698.6213  0.192366 -441.495574 -441.484809 -441.483865 -441.532071  38.679 -2007.008470 -2019.805261 -2032.253157 -1860.035195
101584  gdb_101585                 CCC(O)CC(=O)CC       3.72604    0.719260    0.670560   3.4278   83.32 -0.2373 -0.0066  0.2307  1809.7262  0.202184 -425.457697 -425.446234 -425.445290 -425.495517  40.392 -2131.844483 -2145.092453 -2158.133345 -1979.324028
101585  gdb_101586                 CCC(O)CC(=O)CO       3.93356    0.711600    0.671370   4.2392   76.42 -0.2616 -0.0237  0.2379  1744.9108  0.179086 -461.381441 -461.370538 -461.369594 -461.418511  38.563 -1947.659924 -1959.481566 -1971.336466 -1807.783776
101586  gdb_101587                 CCC(O)CC(=O)NC       3.37534    0.782260    0.671970   3.5505   80.63 -0.2339  0.0385  0.2724  1738.0991  0.192463 -441.527374 -441.516280 -441.515336 -441.564441  39.094 -2026.963257 -2039.553597 -2052.001493 -1880.347661
101587  gdb_101588                 CCC(O)CC(=O)OC       4.00159    0.744660    0.709700   2.5501   76.36 -0.2652  0.0159  0.2811  1699.6267  0.179557 -461.401517 -461.390408 -461.389464 -461.439397  38.221 -1960.257795 -1971.950170 -1983.805070 -1820.889928
101588  gdb_101589                 CCN(C)CC(=O)CO       3.09304    0.781810    0.725620   3.6200   80.17 -0.2303 -0.0264  0.2039  1671.0340  0.191113 -441.483499 -441.472564 -441.471620 -441.520490  38.721 -1999.431299 -2012.121414 -2024.569310 -1852.768013
101589  gdb_101590                 CCN(C)CC(=O)OC       4.42779    0.711860    0.668140   1.8219   80.95 -0.2138  0.0172  0.2311  1784.7281  0.191337 -441.502732 -441.491587 -441.490643 -441.540166  38.460 -2011.500180 -2024.058517 -2036.506413 -1865.114880
101590  gdb_101591                 CNC(=O)CC(C)CO       4.31893    0.658080    0.653340   3.1221   80.44 -0.2462  0.0331  0.2793  1818.4186  0.192133 -441.520270 -441.508896 -441.507952 -441.558274  39.512 -2022.505433 -2034.920071 -2047.367967 -1876.477813
101591  gdb_101592                 CNC(=O)CC(C)OC       2.43463    1.023580    0.760020   4.0837   80.67 -0.2331  0.0424  0.2754  1555.7377  0.191973 -441.516846 -441.505588 -441.504643 -441.554361  38.929 -2020.356842 -2032.844271 -2045.291539 -1874.022371
101592  gdb_101593                 CNC(=O)CC(O)CO       3.44745    0.782530    0.670380   3.0842   73.31 -0.2416  0.0300  0.2716  1669.0376  0.169497 -477.449367 -477.438767 -477.437823 -477.485934  37.344 -1841.679929 -1852.802526 -1864.064430 -1707.865517
101593  gdb_101594                 CNC(=O)NC(C)CO       3.36761    0.811870    0.723140   3.9118   77.63 -0.2327  0.0631  0.2958  1640.3858  0.180998 -457.581778 -457.570509 -457.569565 -457.619037  39.153 -1912.498085 -1924.089431 -1935.944331 -1772.380345
101594  gdb_101595                 CNC(=O)OC(C)CO       3.34766    0.845700    0.747670   2.4500   73.44 -0.2555  0.0607  0.3163  1581.7098  0.168798 -477.466829 -477.455874 -477.454929 -477.504212  37.608 -1852.637491 -1863.537323 -1874.798599 -1719.335127
101595  gdb_101596                 COC(=N)CC(C)CO       3.26497    0.754210    0.716140   2.1545   80.18 -0.2593  0.0321  0.2914  1689.4030  0.192091 -441.491467 -441.480340 -441.479396 -441.528734  38.992 -2004.431291 -2017.000924 -2029.448820 -1857.941197
101596  gdb_101597                 COC(=N)CC(O)CO       4.67839    0.688950    0.625490   2.1311   73.19 -0.2587  0.0281  0.2868  1773.8232  0.169389 -477.420225 -477.409851 -477.408907 -477.456198  37.031 -1823.393062 -1834.657476 -1845.919380 -1689.205910
101597  gdb_101598                 COC(=N)OC(C)CO       2.30745    1.253530    1.017740   0.8591   73.57 -0.2535  0.0492  0.3027  1273.0814  0.168988 -477.424477 -477.414069 -477.413125 -477.460498  36.921 -1826.061230 -1837.304309 -1848.566213 -1691.904199
101598  gdb_101599                 COC(=O)CC(C)CO       4.52116    0.673620    0.645080   2.7216   76.20 -0.2664  0.0170  0.2834  1790.7352  0.179440 -461.396810 -461.385660 -461.384716 -461.434491  38.278 -1957.304110 -1968.970757 -1980.825657 -1817.811369
101599  gdb_101600                 COC(=O)CC(O)CO       3.14754    0.875230    0.718150   2.0699   69.10 -0.2686  0.0035  0.2722  1558.2871  0.156716 -497.323815 -497.313312 -497.312368 -497.360486  36.483 -1775.165858 -1785.460770 -1796.129678 -1648.154271
101600  gdb_101601                 COC(=O)NC(C)CO       3.35911    0.824370    0.737620   2.7969   73.52 -0.2441  0.0621  0.3062  1601.3756  0.168855 -477.463091 -477.452125 -477.451181 -477.500430  37.575 -1850.291863 -1861.184791 -1872.446695 -1716.961888
101601  gdb_101602                 COC(C)CC(=N)OC       2.73254    0.930450    0.823310   2.5889   80.62 -0.2437  0.0265  0.2702  1528.5021  0.191297 -441.481320 -441.470261 -441.469317 -441.519023  38.771 -1998.063957 -2010.676260 -2023.124157 -1851.847457
101602  gdb_101603                 COC(C)CC(=O)CO       2.64394    0.911450    0.797690   3.4706   76.15 -0.2605 -0.0212  0.2393  1538.0204  0.178693 -461.372487 -461.361496 -461.360552 -461.409935  38.211 -1942.041209 -1953.807630 -1965.662530 -1802.402258
101603  gdb_101604                 COC(C)CC(=O)OC       2.82254    0.940120    0.827980   1.4568   76.48 -0.2516  0.0125  0.2641  1499.8787  0.179104 -461.390515 -461.379472 -461.378527 -461.427817  37.879 -1953.353941 -1965.087732 -1976.942004 -1813.623374
101604  gdb_101605                 OCC(O)CC(=O)CO       3.35085    0.772330    0.694820   3.2735   69.09 -0.2623 -0.0249  0.2374  1623.3804  0.155896 -497.301664 -497.291110 -497.290165 -497.338542  37.128 -1761.265906 -1771.528816 -1782.197096 -1634.384214
101605  gdb_101606                CC(C)(C)CC(O)CO       3.00139    0.805840    0.759130   2.3416   85.22 -0.2542  0.0562  0.3104  1661.2006  0.226049 -426.632600 -426.621197 -426.620253 -426.669045  42.973 -2241.255070 -2256.317796 -2270.544680 -2074.500828
101606  gdb_101607                CC(C)(O)CC(O)CO       3.18796    0.817090    0.778170   1.1561   78.28 -0.2567  0.0527  0.3094  1591.8973  0.202950 -462.566593 -462.555645 -462.554700 -462.602211  41.349 -2063.501851 -2077.072360 -2090.112625 -1909.343597
101607  gdb_101608                CC(CO)CC(C)(C)C       2.50253    0.867650    0.779960   1.2990   92.29 -0.2618  0.0739  0.3357  1668.3891  0.248889 -390.700547 -390.688525 -390.687581 -390.737533  44.880 -2420.225657 -2436.677688 -2452.090564 -2240.695960
101608  gdb_101609                CC(CO)CC(C)(C)O       2.54649    0.908170    0.806830   1.9665   85.57 -0.2491  0.0618  0.3108  1588.8739  0.225136 -426.632723 -426.620862 -426.619918 -426.669500  43.954 -2241.332254 -2256.107581 -2270.334465 -2074.786345
101609  gdb_101610                CC(CO)OC(C)(C)C       2.32582    1.053720    0.933540   2.6069   85.49 -0.2450  0.0654  0.3105  1457.9480  0.224943 -426.632411 -426.620804 -426.619860 -426.669088  43.224 -2241.136471 -2256.071185 -2270.298069 -2074.527811
101610  gdb_101611                CCC(C)CC(C)(C)C       2.62081    0.819970    0.754380   0.0640   99.41 -0.2910  0.0734  0.3644  1773.4255  0.272332 -354.777871 -354.765650 -354.764706 -354.814963  46.146 -2605.080396 -2623.185285 -2639.784153 -2412.502276
101611  gdb_101612                CCC(C)CC(C)(C)O       2.88036    0.798880    0.751010   1.2878   92.58 -0.2552  0.0639  0.3191  1739.4631  0.248729 -390.709916 -390.697938 -390.696994 -390.746799  45.022 -2426.104789 -2442.584430 -2457.997306 -2246.510458
101612  gdb_101613                CCC(C)OC(C)(C)C       2.06637    1.146390    0.908450   0.9857   92.73 -0.2410  0.0752  0.3162  1507.0235  0.247710 -390.707846 -390.695809 -390.694865 -390.744568  45.125 -2424.805845 -2441.248463 -2456.661339 -2245.110485
101613  gdb_101614                CCC(O)CC(C)(C)C       2.94040    0.806150    0.760530   1.3013   92.68 -0.2580  0.0648  0.3228  1728.8662  0.248896 -390.708767 -390.696838 -390.695893 -390.745673  44.859 -2425.383781 -2441.894170 -2457.306419 -2245.803883
101614  gdb_101615                CCC(O)CC(C)(C)O       3.11435    0.816140    0.777890   2.3332   85.65 -0.2485  0.0600  0.3085  1661.5621  0.225757 -426.644004 -426.632534 -426.631590 -426.680195  43.154 -2248.411183 -2263.431866 -2277.658750 -2081.497554
101615  gdb_101616                COC(C)CC(C)(C)C       2.38976    0.968920    0.843190   1.0389   92.83 -0.2469  0.0728  0.3197  1594.8583  0.248079 -390.698109 -390.685957 -390.685013 -390.736136  44.657 -2418.695790 -2435.066245 -2450.479121 -2239.819329
101616  gdb_101617                COC(C)CC(C)(C)O       2.46579    1.024610    0.885430   2.9602   85.85 -0.2436  0.0674  0.3110  1500.1009  0.225189 -426.633247 -426.621630 -426.620686 -426.669832  43.033 -2241.661068 -2256.589507 -2270.816392 -2074.994678
101617  gdb_101618                 CC(CC(O)CO)C#C       2.71794    0.820430    0.734540   2.5379   80.75 -0.2576  0.0458  0.3034  1629.9731  0.179460 -424.190803 -424.180022 -424.179078 -424.226984  39.476 -1964.708716 -1976.607542 -1988.462442 -1824.530736
101618  gdb_101619                 CC(CC(O)CO)C#N       2.15733    0.906780    0.852690   3.8403   75.38 -0.2677  0.0359  0.3035  1508.1525  0.168758 -440.297362 -440.286657 -440.285712 -440.333726  37.990 -1882.971276 -1894.028612 -1905.289889 -1749.285504
101619  gdb_101620                 CC(CO)CC(C)C#C       3.35241    0.697240    0.666250   1.2363   88.46 -0.2570  0.0564  0.3135  1785.1048  0.202305 -388.259749 -388.248285 -388.247341 -388.296777  41.464 -2144.306185 -2157.554155 -2170.595047 -1991.544766
101620  gdb_101621                 CC(CO)CC(C)C#N       3.37699    0.696620    0.666680   3.8050   83.15 -0.2757  0.0376  0.3133  1753.5253  0.192147 -404.369000 -404.357903 -404.356959 -404.405849  39.339 -2064.257999 -2076.847085 -2089.294981 -1917.761630
101621  gdb_101622                 CC(CO)CC(N)C#N       3.43206    0.700680    0.669000   4.7608   79.65 -0.2621  0.0224  0.2845  1723.9919  0.181221 -420.409198 -420.398238 -420.397294 -420.445860  38.905 -1940.878434 -1952.664308 -1964.519208 -1800.642096
101622  gdb_101623                 CC(CO)CC(O)C#C       3.53868    0.699380    0.673650   2.5644   81.53 -0.2648  0.0320  0.2968  1732.3966  0.178744 -424.183190 -424.171987 -424.171043 -424.220038  40.167 -1959.931490 -1971.565507 -1983.420407 -1820.172058
101623  gdb_101624                 CC(CO)CC(O)C#N       3.55760    0.698660    0.672500   3.7336   76.33 -0.2765  0.0114  0.2878  1702.9867  0.168413 -440.289881 -440.279045 -440.278101 -440.326534  38.115 -1878.276882 -1889.252014 -1900.513918 -1744.772459
101624  gdb_101625                 CC(CO)NC(C)C#N       2.59089    0.875110    0.793340   5.0519   80.12 -0.2337  0.0308  0.2645  1544.0993  0.180695 -420.405802 -420.394969 -420.394024 -420.442544  38.711 -1938.747414 -1950.612982 -1962.467254 -1798.561276
101625  gdb_101626                 CC(CO)OC(C)C#C       2.45348    1.005070    0.842490   2.1907   81.29 -0.2573  0.0334  0.2907  1466.3256  0.178520 -424.183082 -424.172147 -424.171202 -424.219958  39.507 -1959.863719 -1971.665908 -1983.520181 -1820.121857
101626  gdb_101627                 CC(CO)OC(C)C#N       2.51308    1.006880    0.829970   3.7918   76.25 -0.2709  0.0143  0.2852  1446.7927  0.168093 -440.289985 -440.279348 -440.278404 -440.326975  37.576 -1878.342142 -1889.442149 -1900.704053 -1745.049191
101627  gdb_101628                 CCC(C)CC(C)C#C       2.50322    0.813710    0.736950   0.5232   94.95 -0.2587  0.0554  0.3141  1741.9260  0.225647 -352.339270 -352.327551 -352.326607 -352.376877  42.730 -2330.539561 -2345.405249 -2359.632133 -2165.026532
101628  gdb_101629                 CCC(C)CC(C)C#N       2.54815    0.813390    0.740540   3.8246   89.83 -0.3090  0.0368  0.3458  1713.3574  0.215427 -368.448620 -368.437239 -368.436295 -368.486126  40.645 -2250.553498 -2264.742104 -2278.375992 -2091.354465
101629  gdb_101630                 CCC(C)CC(N)C#N       2.87737    0.743910    0.710140   3.0406   87.25 -0.2680  0.0286  0.2966  1737.1678  0.204795 -384.490441 -384.479222 -384.478277 -384.528068  40.102 -2128.192381 -2141.593463 -2154.633728 -1975.446650
101630  gdb_101631                 CCC(C)CC(O)C#C       2.95986    0.750010    0.708120   1.2127   88.79 -0.2631  0.0330  0.2961  1742.2780  0.202104 -388.261205 -388.249735 -388.248791 -388.298693  41.466 -2145.219838 -2158.464043 -2171.504935 -1992.747073
101631  gdb_101632                 CCC(C)CC(O)C#N       2.95466    0.749980    0.707950   3.5983   83.53 -0.2999  0.0124  0.3123  1712.8363  0.191896 -404.367893 -404.356828 -404.355884 -404.405046  39.373 -2063.563347 -2076.172512 -2088.620408 -1917.257741
101632  gdb_101633                 CCC(C)NC(C)C#N       2.00196    0.990380    0.892070   4.2440   86.69 -0.2402  0.0318  0.2720  1527.4620  0.203936 -384.487031 -384.475869 -384.474925 -384.523969  40.128 -2126.052575 -2139.489425 -2152.530318 -1972.874491
101633  gdb_101634                 CCC(C)OC(C)C#C       1.94685    1.080510    0.928240   0.8479   88.13 -0.2572  0.0399  0.2972  1480.3994  0.201408 -388.262392 -388.250947 -388.250002 -388.299635  41.303 -2145.964691 -2159.224584 -2172.264848 -1993.338187
101634  gdb_101635                 CCC(C)OC(C)C#N       2.46834    0.905340    0.791890   3.3290   83.54 -0.2781  0.0221  0.3002  1592.3107  0.190998 -404.368493 -404.357325 -404.356381 -404.405880  39.354 -2063.939852 -2076.484384 -2088.932280 -1917.781083
101635  gdb_101636                 CCC(O)CC(C)C#C       2.64524    0.822920    0.735090   1.7880   88.11 -0.2564  0.0546  0.3109  1695.5644  0.202237 -388.267917 -388.256575 -388.255631 -388.304626  41.429 -2149.431678 -2162.756204 -2175.797096 -1996.470084
101636  gdb_101637                 CCC(O)CC(C)C#N       2.70546    0.821160    0.737900   4.8676   83.01 -0.2784  0.0379  0.3162  1667.8227  0.191997 -404.377183 -404.366176 -404.365232 -404.413807  39.346 -2069.392905 -2082.038466 -2094.486363 -1922.755347
101637  gdb_101638                 CCC(O)CC(N)C#N       3.63759    0.738700    0.640390   4.9518   79.95 -0.2507  0.0307  0.2814  1747.3560  0.181362 -420.416834 -420.406098 -420.405154 -420.453056  38.684 -1945.670093 -1957.596529 -1969.451429 -1805.157650
101638  gdb_101639                 CCC(O)CC(O)C#C       3.85453    0.742270    0.648250   3.0055   81.67 -0.2498  0.0451  0.2949  1742.5173  0.179378 -424.191507 -424.180836 -424.179892 -424.227376  39.305 -1965.150483 -1977.118334 -1988.973234 -1824.776719
101639  gdb_101640                 CCC(O)CC(O)C#N       3.89186    0.742170    0.649160   5.6196   76.54 -0.2797  0.0253  0.3050  1710.0843  0.168995 -440.298950 -440.288623 -440.287679 -440.334690  37.273 -1883.967761 -1895.262295 -1906.524199 -1749.890423
101640  gdb_101641                 CCN(C)CC(N)C#N       3.02788    0.784130    0.759640   4.8807   84.44 -0.2339  0.0261  0.2600  1633.4577  0.193376 -400.520687 -400.509783 -400.508839 -400.557191  38.926 -1998.567847 -2011.277414 -2023.725310 -1851.494797
101641  gdb_101642                 CCN(C)CC(O)C#N       3.23157    0.806920    0.757830   5.7417   80.98 -0.2475  0.0202  0.2677  1592.1219  0.180880 -420.401499 -420.390898 -420.389954 -420.438056  37.634 -1936.047243 -1948.058392 -1959.913292 -1795.745015
101642  gdb_101643                 COC(C)CC(C)C#C       2.79659    0.816460    0.752350   1.7637   89.14 -0.2484  0.0591  0.3075  1661.3530  0.201747 -388.256541 -388.245056 -388.244112 -388.293923  41.140 -2142.293136 -2155.527928 -2168.568820 -1989.753855
101643  gdb_101644                 COC(C)CC(C)C#N       2.80201    0.820920    0.754710   5.1558   83.79 -0.2663  0.0412  0.3075  1626.6499  0.191582 -404.366194 -404.355067 -404.354123 -404.403471  39.018 -2062.497209 -2075.067469 -2087.515365 -1916.269414
101644  gdb_101645                 COC(C)CC(N)C#N       2.93794    0.835250    0.747130   5.8924   80.21 -0.2585  0.0260  0.2844  1595.0274  0.180639 -420.406423 -420.395435 -420.394491 -420.443472  38.609 -1939.137097 -1950.905401 -1962.760301 -1799.143604
101645  gdb_101646                 COC(C)CC(O)C#C       2.91844    0.824780    0.760330   1.5344   82.12 -0.2498  0.0347  0.2845  1607.3150  0.178187 -424.180459 -424.169240 -424.168296 -424.217423  39.878 -1958.217763 -1969.841740 -1981.696640 -1818.531122
101646  gdb_101647                 COC(C)CC(O)C#N       2.90649    0.827150    0.762710   4.3904   76.93 -0.2652  0.0143  0.2794  1575.7178  0.167904 -440.287348 -440.276507 -440.275563 -440.324097  37.803 -1876.687401 -1887.659396 -1898.921300 -1743.243220
101647  gdb_101648                 NC(CC(O)CO)C#N       3.98492    0.734560    0.644130   2.3012   73.31 -0.2606  0.0110  0.2716  1667.8076  0.159191 -456.346056 -456.336084 -456.335140 -456.381359  36.167 -1764.923028 -1775.551148 -1786.220056 -1636.948843
101648  gdb_101649                 OCC(O)CC(O)C#C       2.74825    0.926790    0.874900   1.1763   72.83 -0.2579  0.0314  0.2893  1408.8850  0.156634 -460.110201 -460.099924 -460.098980 -460.145720  37.769 -1777.797003 -1788.234360 -1798.903268 -1650.318550
101649  gdb_101650                 OCC(O)CC(O)C#N       4.02162    0.740200    0.648590   3.7060   69.23 -0.2815  0.0166  0.2981  1640.6433  0.146115 -476.219800 -476.209983 -476.209039 -476.254953  35.502 -1697.967190 -1707.804022 -1717.879934 -1576.636443
101650  gdb_101651                 CC(CC(O)CO)C=O       3.29783    0.704930    0.666260   2.8109   75.81 -0.2523 -0.0243  0.2280  1740.1419  0.179234 -461.367582 -461.356735 -461.355790 -461.404599  38.364 -1938.963277 -1950.820059 -1962.674332 -1799.053870
101651  gdb_101652                 CC(CO)CC(C)C=O       3.25620    0.674570    0.653470   2.8196   83.30 -0.2455 -0.0185  0.2270  1809.1470  0.202209 -425.437681 -425.426179 -425.425234 -425.475399  40.307 -2119.284263 -2132.507760 -2145.548025 -1966.699802
101652  gdb_101653                 CC(CO)CC(O)C=O       3.87143    0.668010    0.654120   2.9724   76.76 -0.2683 -0.0368  0.2316  1760.9917  0.179008 -461.367922 -461.357015 -461.356071 -461.404861  38.441 -1939.176630 -1950.995762 -1962.850662 -1799.218278
101653  gdb_101654                 CC(CO)CN(C)C=O       3.77070    0.714510    0.681280   4.5296   80.63 -0.2404  0.0319  0.2723  1709.1514  0.191991 -441.506752 -441.495613 -441.494669 -441.543937  38.825 -2014.022766 -2026.584869 -2039.032765 -1867.481217
101654  gdb_101655                 CC(CO)OC(C)C=O       2.86164    0.802930    0.791070   2.2747   76.02 -0.2565 -0.0326  0.2239  1577.2439  0.178028 -461.363529 -461.352453 -461.351509 -461.401074  38.606 -1936.419983 -1948.133066 -1959.987966 -1796.841901
101655  gdb_101656                 CCC(C)CC(C)C=O       2.51063    0.820360    0.722640   2.5834   89.90 -0.2459 -0.0190  0.2268  1739.1307  0.225628 -389.516947 -389.505250 -389.504306 -389.554807  41.561 -2305.357624 -2320.236490 -2334.463374 -2139.747332
101656  gdb_101657                 CCC(C)CC(O)C=O       3.19724    0.729120    0.678960   2.1789   84.02 -0.2719 -0.0356  0.2363  1766.0069  0.202582 -425.445948 -425.434868 -425.433924 -425.483138  39.647 -2124.471880 -2137.960186 -2151.001078 -1971.556094
101657  gdb_101658                 CCC(C)CN(C)C=O       3.25532    0.732470    0.686880   3.9381   87.71 -0.2372  0.0296  0.2668  1777.7361  0.215524 -405.583191 -405.571824 -405.570880 -405.620531  40.130 -2198.322159 -2212.518923 -2226.152811 -2038.762936
101658  gdb_101659                 CCC(C)OC(C)C=O       2.06826    0.964610    0.872500   2.0374   83.42 -0.2417 -0.0290  0.2127  1540.1167  0.201082 -425.441568 -425.430098 -425.429154 -425.479187  40.322 -2121.723391 -2134.966968 -2148.007860 -1969.076806
101659  gdb_101660                 CCC(O)CC(C)C=O       3.19038    0.708990    0.668620   3.3123   83.25 -0.2456 -0.0173  0.2283  1807.1095  0.202029 -425.445124 -425.433721 -425.432777 -425.482655  40.281 -2123.954813 -2137.240433 -2150.281325 -1971.253008
101660  gdb_101661                 CCC(O)CC(O)C=O       4.42620    0.708300    0.644610   2.7042   77.39 -0.2564 -0.0468  0.2095  1751.1652  0.179693 -461.378047 -461.367653 -461.366709 -461.413901  37.719 -1945.530159 -1957.671203 -1969.526103 -1804.890959
101661  gdb_101662                 CCC(O)CN(C)C=O       3.57581    0.737130    0.669990   4.7393   81.26 -0.2348  0.0312  0.2660  1744.6973  0.192090 -441.511631 -441.500629 -441.499685 -441.548494  38.816 -2017.084382 -2029.732454 -2042.180350 -1870.340775
101662  gdb_101663                 CN(CC(O)CO)C=O       3.74363    0.761820    0.701030   5.9976   73.86 -0.2347  0.0381  0.2728  1626.0198  0.168775 -477.434402 -477.423676 -477.422731 -477.471261  37.281 -1832.289257 -1843.332788 -1854.594064 -1698.658078
101663  gdb_101664                 COC(C)CC(C)C=O       2.60161    0.799880    0.755490   3.8417   83.89 -0.2422 -0.0155  0.2267  1669.6207  0.201521 -425.433910 -425.422313 -425.421369 -425.472572  40.016 -2116.917927 -2130.081811 -2143.122703 -1964.925834
101664  gdb_101665                 COC(C)CC(O)C=O       3.13756    0.795010    0.729240   2.1174   77.41 -0.2555 -0.0332  0.2223  1631.0512  0.178617 -461.365527 -461.354667 -461.353723 -461.402391  38.083 -1937.673746 -1949.522371 -1961.377271 -1797.668330
101665  gdb_101666                 COC(C)CN(C)C=O       2.42830    0.995300    0.826840   4.5437   80.75 -0.2351  0.0374  0.2725  1502.6414  0.191406 -441.502621 -441.491425 -441.490481 -441.540026  38.568 -2011.430526 -2023.956861 -2036.404757 -1865.027029
101666  gdb_101667                 OCC(O)CC(O)C=O       4.56623    0.709210    0.645980   2.8486   69.76 -0.2566 -0.0520  0.2045  1675.3593  0.156735 -497.301444 -497.291497 -497.290553 -497.336860  36.034 -1761.127854 -1771.771661 -1782.440570 -1633.328743
101667  gdb_101668                  CC(CO)CC(C)CO       3.74570    0.616110    0.606130   2.5786   85.79 -0.2630  0.0750  0.3380  1953.6198  0.226072 -426.624068 -426.612094 -426.611150 -426.661717  42.784 -2235.901163 -2250.605582 -2264.832466 -2069.902442
101668  gdb_101669                  CC(CO)CC(O)CO       3.97542    0.621370    0.613620   3.2245   78.67 -0.2563  0.0599  0.3161  1896.1222  0.203193 -462.554048 -462.542680 -462.541736 -462.591311  40.856 -2055.629750 -2068.936706 -2081.977598 -1902.503749
101669  gdb_101670                  CC(CO)OC(C)CO       2.35180    0.929970    0.838400   2.2616   78.62 -0.2577  0.0589  0.3167  1534.4180  0.202933 -462.553455 -462.542206 -462.541262 -462.590760  40.570 -2055.257637 -2068.639267 -2081.680159 -1902.157992
101670  gdb_101671                  CCC(C)CC(C)CC       2.74388    0.687800    0.642350   0.0672  100.12 -0.2931  0.0805  0.3736  2011.0387  0.273031 -354.779245 -354.766812 -354.765868 -354.817735  45.279 -2605.942593 -2623.914451 -2640.513319 -2414.241731
101671  gdb_101672                  CCC(C)CC(C)CO       2.86840    0.680480    0.640800   1.3718   93.01 -0.2617  0.0790  0.3407  1951.2006  0.249633 -390.701269 -390.689087 -390.688143 -390.739308  44.011 -2420.678718 -2437.030348 -2452.443224 -2241.809788
101672  gdb_101673                  CCC(C)CC(C)OC       2.68579    0.742130    0.691980   0.9903   93.53 -0.2479  0.0795  0.3275  1872.5165  0.248894 -390.698426 -390.686162 -390.685218 -390.737198  43.732 -2418.894710 -2435.194884 -2450.607760 -2240.485744
101673  gdb_101674                  CCC(C)CC(O)CC       2.87159    0.697710    0.648300   1.3006   93.20 -0.2615  0.0715  0.3330  1954.3558  0.249306 -390.708611 -390.696410 -390.695466 -390.746970  44.114 -2425.285889 -2441.625596 -2457.038472 -2246.617762
101674  gdb_101675                  CCC(C)CC(O)CO       2.94042    0.694240    0.646650   2.3087   85.74 -0.2554  0.0617  0.3171  1886.2385  0.226602 -426.632039 -426.620414 -426.619470 -426.669931  42.154 -2240.903037 -2255.826457 -2270.053341 -2075.056801
101675  gdb_101676                  CCC(C)OC(C)CC       1.81121    1.145170    0.802270   0.9299   93.34 -0.2413  0.0831  0.3244  1617.9470  0.248730 -390.707033 -390.694957 -390.694013 -390.744538  43.970 -2424.295680 -2440.713826 -2456.126702 -2245.091660
101676  gdb_101677                  CCC(C)OC(C)CO       1.96144    1.165730    0.820650   2.3040   85.96 -0.2471  0.0718  0.3189  1531.0241  0.225770 -426.631562 -426.619915 -426.618971 -426.668948  42.158 -2240.603716 -2255.513330 -2269.740214 -2074.439960
101677  gdb_101678                  CCC(O)CC(C)CO       3.03963    0.688730    0.645090   1.6792   86.10 -0.2609  0.0697  0.3306  1896.6861  0.225829 -426.630365 -426.618368 -426.617423 -426.668471  42.887 -2239.852587 -2254.542573 -2268.768830 -2074.140638
101678  gdb_101679                  CCC(O)CC(C)OC       2.82399    0.760760    0.698410   1.4431   86.51 -0.2470  0.0721  0.3191  1808.2251  0.225442 -426.627498 -426.615577 -426.614633 -426.665283  42.487 -2238.053519 -2252.791195 -2267.018080 -2072.140140
101679  gdb_101680                  CCC(O)CC(O)CC       4.25730    0.656840    0.598240   2.5351   86.57 -0.2490  0.0615  0.3105  1977.5229  0.226743 -426.641472 -426.630016 -426.629072 -426.678256  41.974 -2246.822330 -2261.851798 -2276.078682 -2080.280814
101680  gdb_101681                  CCC(O)CC(O)CO       4.40894    0.655470    0.596730   1.2308   79.13 -0.2579  0.0534  0.3113  1904.0777  0.203931 -462.563829 -462.552897 -462.551953 -462.600043  40.174 -2061.767416 -2075.347966 -2088.388858 -1907.983158
101681  gdb_101682                  COC(C)CC(C)CO       2.76408    0.745140    0.690910   1.3470   86.36 -0.2484  0.0779  0.3263  1800.5043  0.225575 -426.620410 -426.608422 -426.607478 -426.658440  42.433 -2233.605735 -2248.301369 -2262.528253 -2067.846095
101682  gdb_101683                  COC(C)CC(C)OC       2.75393    0.779350    0.720730   1.4692   86.87 -0.2439  0.0772  0.3211  1766.3282  0.224938 -426.615170 -426.603091 -426.602147 -426.654070  42.136 -2230.317588 -2244.956118 -2259.183002 -2065.103881
101683  gdb_101684                  COC(C)CC(O)CO       2.90879    0.756400    0.695360   3.0562   79.13 -0.2539  0.0619  0.3158  1743.3369  0.202647 -462.550729 -462.539357 -462.538413 -462.588014  40.567 -2053.547048 -2066.851494 -2079.892386 -1900.434852
101684  gdb_101685                  OCC(O)CC(O)CO       4.58048    0.654830    0.596030   1.8840   71.64 -0.2577  0.0471  0.3048  1828.5026  0.180907 -498.487203 -498.476715 -498.475771 -498.522964  38.539 -1877.350678 -1889.432109 -1901.287009 -1736.397097
101685  gdb_101686                CC(CO)CC1(C)CC1       2.58109    0.908240    0.836930   1.2445   89.04 -0.2587  0.0794  0.3381  1563.4141  0.226965 -389.481970 -389.470958 -389.470014 -389.517997  41.135 -2283.409242 -2298.717952 -2312.944836 -2116.648725
101686  gdb_101687                CC(CO)CC1(C)CO1       3.40907    0.798690    0.778100   2.6136   82.09 -0.2595  0.0758  0.3353  1594.1299  0.202867 -425.408957 -425.398147 -425.397202 -425.445016  39.504 -2101.259695 -2114.917428 -2127.957693 -1947.634196
101687  gdb_101688                CC(CO)CC1(O)CC1       2.66314    0.922040    0.840160   2.3162   81.83 -0.2386  0.0643  0.3029  1513.5576  0.202887 -425.405856 -425.394922 -425.393978 -425.442190  40.276 -2099.313789 -2112.893712 -2125.934604 -1945.860856
101688  gdb_101689                CC(CO)OC1(C)CC1       2.56588    1.094830    0.894690   2.3789   82.31 -0.2454  0.0758  0.3212  1415.7394  0.203009 -425.407689 -425.397159 -425.396214 -425.443586  39.348 -2100.464013 -2114.297449 -2127.337714 -1946.736858
101689  gdb_101690                CC1(CC(O)CO)CC1       3.50077    0.800970    0.792570   2.4146   81.85 -0.2530  0.0562  0.3092  1582.1057  0.204051 -425.411563 -425.401103 -425.400159 -425.447147  39.280 -2102.894983 -2116.772345 -2129.813237 -1948.971418
101690  gdb_101691                CC1(CC(O)CO)CN1       3.34371    0.845320    0.756020   3.4697   78.70 -0.2424  0.0563  0.2987  1569.4957  0.193065 -441.454900 -441.444713 -441.443768 -441.490341  38.163 -1981.485169 -1994.644661 -2007.091929 -1833.849244
101691  gdb_101692                CC1(CC(O)CO)CO1       3.35790    0.854160    0.762080   3.6301   75.07 -0.2578  0.0543  0.3121  1541.2070  0.180097 -461.338083 -461.327932 -461.326988 -461.373573  37.532 -1920.452389 -1932.745918 -1944.600818 -1779.584776
101692  gdb_101693                CCC(C)CC1(C)CC1       3.23294    0.778700    0.765100   0.1469   96.28 -0.2599  0.0806  0.3405  1727.9390  0.250366 -353.559916 -353.548660 -353.547716 -353.596302  42.372 -2468.654291 -2485.587622 -2501.000498 -2289.004112
101693  gdb_101694                CCC(C)CC1(C)CO1       2.48925    0.942510    0.855490   1.6791   89.09 -0.2587  0.0817  0.3404  1559.6306  0.226337 -389.487008 -389.475946 -389.475002 -389.523666  40.783 -2286.570632 -2301.847967 -2316.074851 -2120.206074
101694  gdb_101695                CCC(C)CC1(O)CC1       3.38220    0.790140    0.769960   1.2213   89.33 -0.2347  0.0681  0.3028  1674.3823  0.226068 -389.483228 -389.471966 -389.471022 -389.519989  41.617 -2284.198648 -2299.350481 -2313.577365 -2117.898723
101695  gdb_101696                CCC(C)OC1(C)CC1       2.18534    1.234570    0.885400   0.9804   89.58 -0.2411  0.0853  0.3264  1450.0110  0.226065 -389.483919 -389.473014 -389.472069 -389.519828  41.095 -2284.632257 -2300.008110 -2314.234367 -2117.797694
101696  gdb_101697                CCC(O)CC1(C)CC1       3.22067    0.830960    0.744600   1.3425   89.54 -0.2485  0.0673  0.3159  1677.2955  0.226954 -389.488335 -389.477408 -389.476464 -389.524423  41.077 -2287.403337 -2302.765385 -2316.992269 -2120.681098
101697  gdb_101698                CCC(O)CC1(C)CO1       3.24991    0.855770    0.764350   2.7822   82.45 -0.2585  0.0643  0.3228  1607.1595  0.202848 -425.415128 -425.404395 -425.403450 -425.451211  39.494 -2105.132053 -2118.838104 -2131.878369 -1951.521615
101698  gdb_101699                CCC(O)CC1(O)CC1       3.72547    0.824690    0.787410   2.3040   82.19 -0.2458  0.0581  0.3039  1590.6737  0.203742 -425.415837 -425.405394 -425.404450 -425.451397  39.384 -2105.576957 -2119.464986 -2132.505878 -1951.638331
101699  gdb_101700                COC(C)CC1(C)CC1       2.46939    1.001160    0.896710   1.1458   89.55 -0.2458  0.0808  0.3266  1507.1455  0.226241 -389.477941 -389.466825 -389.465880 -389.514887  40.822 -2280.881008 -2296.124457 -2310.350714 -2114.697172
101700  gdb_101701                COC(C)CC1(C)CO1       2.64244    0.989810    0.843840   2.6489   82.20 -0.2520  0.0769  0.3288  1491.4830  0.202237 -425.404949 -425.394053 -425.393109 -425.441632  39.228 -2098.744639 -2112.348406 -2125.389298 -1945.510706
101701  gdb_101702                COC(C)CC1(O)CC1       2.53546    1.024300    0.903910   1.3856   82.52 -0.2437  0.0759  0.3196  1450.6201  0.202637 -425.404017 -425.393251 -425.392307 -425.440196  39.647 -2098.159800 -2111.845144 -2124.886036 -1944.609603
101702  gdb_101703                OCC(O)CC1(O)CC1       3.77462    0.829040    0.794200   2.3284   74.80 -0.2550  0.0481  0.3031  1514.6057  0.180846 -461.338630 -461.328683 -461.327739 -461.373724  37.622 -1920.795636 -1933.217177 -1945.072077 -1779.679530
101703  gdb_101704                  CC(CO)CC1CC1C       3.37101    0.697920    0.645690   1.3356   89.94 -0.2612  0.0780  0.3393  1860.1631  0.227207 -389.480639 -389.469460 -389.468516 -389.517591  40.832 -2282.574028 -2297.777943 -2312.004827 -2116.393957
101704  gdb_101705                  CC(CO)CC1CC1O       3.39029    0.715510    0.657570   1.0073   82.61 -0.2528  0.0787  0.3315  1772.4853  0.203676 -425.403678 -425.392860 -425.391916 -425.440151  39.523 -2097.947075 -2111.599788 -2124.640680 -1944.581365
101705  gdb_101706                  CC(CO)CC1CN1C       3.60950    0.757240    0.691390   2.4529   86.41 -0.2205  0.0752  0.2957  1712.6328  0.215428 -405.511570 -405.500690 -405.499746 -405.547739  39.814 -2153.379337 -2167.881698 -2181.515586 -1993.085301
101706  gdb_101707                  CC(CO)CC1OC1C       3.56957    0.737900    0.674070   1.7821   82.15 -0.2567  0.0721  0.3288  1728.8741  0.202996 -425.408702 -425.397770 -425.396826 -425.445394  39.282 -2101.099680 -2114.680857 -2127.721749 -1947.871395
101707  gdb_101708                  CC(CO)CN1CC1C       3.53937    0.712720    0.669220   1.6062   86.82 -0.2245  0.0755  0.2999  1795.6063  0.215582 -405.516239 -405.505343 -405.504399 -405.552670  39.780 -2156.309177 -2170.801497 -2184.435385 -1996.179548
101708  gdb_101709                  CC(CO)OC1CC1C       2.68901    0.958770    0.916840   2.0618   82.56 -0.2384  0.0747  0.3131  1452.5224  0.203579 -425.404849 -425.394340 -425.393396 -425.440678  38.888 -2098.681888 -2112.528501 -2125.569393 -1944.912062
101709  gdb_101710                  CC(CO)OC1CC1O       2.86125    0.974520    0.896310   2.3689   75.42 -0.2344  0.0621  0.2965  1405.7184  0.179968 -461.326157 -461.315994 -461.315050 -461.362142  37.539 -1912.968717 -1925.254715 -1937.109615 -1772.411721
101710  gdb_101711                  CC1CC1CC(O)CO       3.95999    0.713630    0.658360   2.9352   82.49 -0.2533  0.0740  0.3273  1771.0974  0.204441 -425.411385 -425.400821 -425.399877 -425.447292  39.069 -2102.783287 -2116.595387 -2129.636279 -1949.062407
101711  gdb_101712                  CC1CN1CC(O)CO       4.05572    0.736620    0.674150   3.2851   79.59 -0.2279  0.0583  0.2862  1716.3531  0.192360 -441.443417 -441.433062 -441.432118 -441.479271  38.004 -1974.279483 -1987.333553 -1999.781449 -1826.902720
101712  gdb_101713                  CC1NC1CC(O)CO       3.53427    0.825010    0.800470   4.5508   78.89 -0.2458  0.0591  0.3050  1540.7752  0.194303 -441.459577 -441.449760 -441.448816 -441.494697  36.924 -1984.420029 -1997.811698 -2010.259594 -1836.582674
101713  gdb_101714                  CC1OC1CC(O)CO       3.64015    0.825860    0.798320   3.7308   75.15 -0.2543  0.0737  0.3280  1523.0868  0.181243 -461.341967 -461.332112 -461.331168 -461.377200  36.579 -1922.889634 -1935.368905 -1947.223805 -1781.860751
101714  gdb_101715                  CCC(C)CC1CC1C       3.55951    0.698130    0.631130   0.1652   96.98 -0.2597  0.0879  0.3476  1936.4736  0.250575 -353.558598 -353.547194 -353.546250 -353.595700  42.110 -2467.827235 -2484.667694 -2500.080570 -2288.626352
101715  gdb_101716                  CCC(C)CC1CC1O       3.63210    0.706890    0.640250   1.2851   89.76 -0.2507  0.0812  0.3319  1858.5009  0.226980 -389.481063 -389.469987 -389.469043 -389.517835  40.831 -2282.840091 -2298.108640 -2312.335524 -2116.547069
101716  gdb_101717                  CCC(C)CC1CN1C       2.96279    0.786560    0.723420   1.2368   93.52 -0.2192  0.0776  0.2968  1753.2017  0.238982 -369.589801 -369.578664 -369.577719 -369.626706  41.021 -2338.803227 -2354.922050 -2369.741303 -2165.856099
101717  gdb_101718                  CCC(C)CC1OC1C       3.87152    0.700400    0.652300   1.7293   90.25 -0.2573  0.0879  0.3452  1863.9960  0.226495 -389.487428 -389.476249 -389.475304 -389.524573  40.512 -2286.834186 -2302.038102 -2316.264358 -2120.775225
101718  gdb_101719                  CCC(C)OC1CC1C       2.47634    0.967220    0.788290   0.9035   90.26 -0.2324  0.0867  0.3191  1610.6851  0.226204 -389.482859 -389.471736 -389.470792 -389.519775  40.739 -2283.967098 -2299.206154 -2313.433038 -2117.764436
101719  gdb_101720                  CCC(C)OC1CC1O       2.24266    1.170690    0.897510   1.6887   82.71 -0.2258  0.0724  0.2981  1417.3386  0.202971 -425.403777 -425.393197 -425.392253 -425.439665  39.256 -2098.009198 -2111.811258 -2124.852151 -1944.276396
101720  gdb_101721                  CCC(O)CC1CC1C       3.82795    0.707430    0.645720   1.3788   89.93 -0.2514  0.0706  0.3220  1868.1448  0.226745 -389.486207 -389.474935 -389.473990 -389.523555  41.038 -2286.067998 -2301.213555 -2315.439812 -2120.136420
101721  gdb_101722                  CCC(O)CC1CC1O       3.16443    0.785070    0.719100   1.9293   82.80 -0.2491  0.0741  0.3233  1695.9895  0.203530 -425.410915 -425.400148 -425.399204 -425.447447  39.573 -2102.488357 -2116.173074 -2129.213966 -1949.159671
101722  gdb_101723                  CCC(O)CC1CN1C       3.22076    0.774440    0.714470   2.5090   86.68 -0.2199  0.0669  0.2868  1727.2045  0.215273 -405.518133 -405.507252 -405.506307 -405.554596  39.855 -2157.497679 -2171.999412 -2185.632672 -1997.388130
101723  gdb_101724                  CCC(O)CC1OC1C       3.61015    0.816340    0.792410   2.6136   82.71 -0.2530  0.0774  0.3304  1600.8601  0.204150 -425.418386 -425.408043 -425.407099 -425.454203  38.283 -2107.176477 -2121.127257 -2134.168149 -1953.399121
101724  gdb_101725                  CCC(O)CN1CC1C       3.29067    0.763960    0.693930   1.6137   87.02 -0.2246  0.0772  0.3018  1761.6361  0.215212 -405.521456 -405.510511 -405.509566 -405.558002  39.966 -2159.582891 -2174.044464 -2187.677724 -1999.525426
101725  gdb_101726                  CN1CC1CC(O)CO       3.35343    0.768770    0.712050   2.5646   79.32 -0.2265  0.0577  0.2843  1663.3418  0.192506 -441.441150 -441.430834 -441.429890 -441.477055  37.920 -1972.856921 -1985.935463 -1998.383359 -1825.512160
101726  gdb_101727                  COC(C)CC1CC1C       3.07586    0.790530    0.696460   0.9366   90.45 -0.2471  0.0862  0.3333  1768.5086  0.226605 -389.477344 -389.466150 -389.465206 -389.514443  40.525 -2280.506385 -2295.700888 -2309.927772 -2114.418558
101727  gdb_101728                  COC(C)CC1CC1O       3.12479    0.811300    0.706990   1.8012   83.13 -0.2458  0.0827  0.3285  1682.4822  0.203107 -425.400223 -425.389402 -425.388458 -425.436887  39.188 -2095.779031 -2109.429862 -2122.470754 -1942.533176
101728  gdb_101729                  COC(C)CC1CN1C       2.57383    1.014080    0.839610   1.8525   86.91 -0.2145  0.0808  0.2953  1513.1435  0.214876 -405.508458 -405.497520 -405.496576 -405.545006  39.474 -2151.426529 -2165.892494 -2179.526382 -1991.370319
101729  gdb_101730                  COC(C)CC1OC1C       3.20987    0.813570    0.710790   1.1106   83.53 -0.2498  0.0855  0.3352  1698.6086  0.202457 -425.405713 -425.394714 -425.393769 -425.442854  38.983 -2099.224055 -2112.763190 -2125.803454 -1946.277522
101730  gdb_101731                  COC(C)CN1CC1C       2.85428    0.861950    0.718190   1.2420   87.12 -0.2231  0.0891  0.3123  1678.2765  0.214749 -405.509929 -405.498902 -405.497958 -405.546832  39.594 -2152.349595 -2166.759712 -2180.393600 -1992.516150
101731  gdb_101732                  OCC(O)CC1CC1O       3.99884    0.726970    0.670770   3.8038   75.28 -0.2522  0.0720  0.3242  1688.8819  0.180855 -461.333782 -461.323550 -461.322605 -461.369369  37.784 -1917.753473 -1929.996173 -1941.850446 -1776.946728
101732  gdb_101733                  CC(CO)CC1CCC1       3.89001    0.671240    0.663900   1.2778   89.65 -0.2624  0.0770  0.3395  1842.4254  0.228276 -389.482029 -389.471390 -389.470445 -389.518494  39.129 -2283.446265 -2298.989036 -2313.215292 -2116.960597
101733  gdb_101734                  CC(CO)CC1CCO1       4.40415    0.719240    0.649030   2.0882   82.54 -0.2456  0.0742  0.3198  1758.4504  0.204569 -425.406259 -425.395849 -425.394904 -425.442755  37.389 -2099.566675 -2113.475412 -2126.515677 -1946.215398
101734  gdb_101735                  CC(CO)CC1COC1       3.87550    0.679490    0.664710   2.4765   81.87 -0.2418  0.0722  0.3139  1777.7452  0.204507 -425.400020 -425.389486 -425.388542 -425.437074  37.289 -2095.651647 -2109.482573 -2122.523465 -1942.650520
101735  gdb_101736                  CC(CO)OC1CCC1       3.32077    0.825640    0.785520   2.2720   82.88 -0.2486  0.0757  0.3243  1596.9162  0.204676 -425.409892 -425.399761 -425.398817 -425.446086  37.259 -2101.846416 -2115.930228 -2128.971120 -1948.305631
101736  gdb_101737                  CC(CO)OC1COC1       3.32242    0.831500    0.788580   1.7927   75.31 -0.2517  0.0614  0.3131  1539.4500  0.180734 -461.325185 -461.315175 -461.314231 -461.361670  35.511 -1912.358778 -1924.740785 -1936.595685 -1772.115536
101737  gdb_101738                  CCC(C)CC1CCC1       4.21399    0.684340    0.619660   0.1085   96.96 -0.2778  0.0821  0.3599  1940.2979  0.251557 -353.559050 -353.548140 -353.547196 -353.595990  40.457 -2468.110869 -2485.261317 -2500.674193 -2288.808330
101738  gdb_101739                  CCC(C)CC1CCO1       3.64031    0.717540    0.700350   1.5156   89.87 -0.2403  0.0799  0.3202  1800.1502  0.228039 -389.483731 -389.473070 -389.472125 -389.520634  38.619 -2284.514285 -2300.043251 -2314.269507 -2118.303467
101739  gdb_101740                  CCC(C)CC1COC1       4.36616    0.686630    0.624880   2.0544   89.00 -0.2407  0.0691  0.3098  1869.3519  0.228070 -389.477403 -389.466782 -389.465838 -389.513936  38.511 -2280.543409 -2296.097474 -2310.324358 -2114.100411
101740  gdb_101741                  CCC(C)OC1CCC1       2.95252    0.903160    0.728790   0.9057   90.42 -0.2412  0.0813  0.3225  1666.5405  0.227451 -389.487190 -389.476605 -389.475661 -389.523780  39.043 -2286.684839 -2302.261495 -2316.488379 -2120.277610
101741  gdb_101742                  CCC(C)OC1COC1       3.04158    0.898370    0.730880   2.3297   82.65 -0.2448  0.0678  0.3127  1611.3736  0.203588 -425.403437 -425.393027 -425.392082 -425.439952  37.269 -2097.795845 -2111.704582 -2124.744846 -1944.456491
101742  gdb_101743                  CCC(O)CC1CCC1       4.51359    0.706280    0.641810   1.3038   89.93 -0.2566  0.0691  0.3257  1851.9412  0.228129 -389.488328 -389.477775 -389.476831 -389.524409  39.187 -2287.398944 -2302.995681 -2317.222565 -2120.672313
101743  gdb_101744                  CCC(O)CC1CCO1       4.05105    0.711130    0.702510   2.6860   82.84 -0.2389  0.0695  0.3084  1757.7064  0.204223 -425.412256 -425.401796 -425.400852 -425.448853  37.524 -2103.329847 -2117.207208 -2130.248100 -1950.041948
101744  gdb_101745                  CCC(O)CC1COC1       4.66478    0.709800    0.647680   2.5731   82.15 -0.2390  0.0602  0.2992  1782.1414  0.204428 -425.407040 -425.396675 -425.395731 -425.443275  37.329 -2100.056760 -2113.993735 -2127.034627 -1946.541703
101745  gdb_101746                  COC(C)CC1CCC1       3.03989    0.813350    0.734460   1.0089   90.10 -0.2480  0.0824  0.3304  1709.2966  0.227656 -389.478544 -389.467875 -389.466931 -389.515214  38.833 -2281.259396 -2296.783341 -2311.010225 -2114.902368
101746  gdb_101747                  COC(C)CC1CCO1       3.65371    0.754050    0.734060   0.9556   83.19 -0.2438  0.0796  0.3234  1693.8260  0.203982 -425.400470 -425.389964 -425.389020 -425.437506  37.064 -2095.934026 -2109.782522 -2122.823414 -1942.921604
101747  gdb_101748                  COC(C)CC1COC1       3.18411    0.802050    0.734050   2.3327   82.35 -0.2397  0.0754  0.3151  1657.6355  0.203934 -425.396699 -425.386167 -425.385223 -425.433793  36.970 -2093.567689 -2107.399870 -2120.440762 -1940.591663
101748  gdb_101749                  OCC(O)CC1CCC1       4.62829    0.707430    0.641620   2.3315   82.43 -0.2534  0.0585  0.3119  1776.5712  0.205490 -425.411730 -425.401774 -425.400830 -425.447167  37.210 -2102.999777 -2117.193403 -2130.234295 -1948.983968
101749  gdb_101750                  OCC(O)CC1CCO1       4.23552    0.708260    0.702350   3.8010   75.46 -0.2462  0.0594  0.3056  1687.7211  0.181568 -461.335187 -461.325344 -461.324400 -461.371034  35.538 -1918.635123 -1931.121924 -1942.976824 -1777.991531
101750  gdb_101751                  OCC(O)CC1COC1       4.77484    0.709890    0.646650   1.1646   74.77 -0.2467  0.0491  0.2957  1709.2396  0.181675 -461.329754 -461.319946 -461.319002 -461.365411  35.416 -1915.225866 -1927.734631 -1939.589531 -1774.463048
101751  gdb_101752                   CC#CCCC(C)CO       4.96394    0.492090    0.464160   1.4405   92.09 -0.2398  0.0636  0.3034  2393.0680  0.202486 -388.271331 -388.259323 -388.258378 -388.310981  41.010 -2151.573994 -2164.480599 -2177.520863 -2000.457904
101752  gdb_101753                   CC#CCCC(O)CO       5.72514    0.489870    0.467830   2.3575   84.68 -0.2437  0.0562  0.2999  2335.9123  0.179654 -424.201216 -424.189883 -424.188938 -424.240251  39.067 -1971.242967 -1982.795408 -1994.649681 -1832.855898
101753  gdb_101754                   CC#CCOC(C)CO       3.35493    0.633030    0.570100   2.2859   85.33 -0.2464  0.0355  0.2819  2012.8766  0.178797 -424.189965 -424.178461 -424.177516 -424.229763  38.976 -1964.182864 -1975.628000 -1987.482273 -1826.274583
101754  gdb_101755                   CCC(C)CCC#CC       4.66788    0.495740    0.465810   0.1924   99.51 -0.2385  0.0654  0.3039  2467.1551  0.226073 -352.349067 -352.336896 -352.335952 -352.388771  42.203 -2336.687266 -2351.269320 -2365.496204 -2172.490124
101755  gdb_101756                   CCC(C)OCC#CC       2.87338    0.656680    0.562880   0.7630   92.64 -0.2398  0.0433  0.2831  2073.7559  0.201636 -388.267209 -388.255258 -388.254314 -388.306699  40.778 -2148.987402 -2161.929775 -2174.970667 -1997.770910
101756  gdb_101757                   CCC(O)CCC#CC       5.44599    0.492860    0.469560   1.5022   92.31 -0.2375  0.0652  0.3026  2411.1731  0.202396 -388.278227 -388.266324 -388.265380 -388.317817  41.008 -2155.901296 -2168.873789 -2181.914681 -2004.747555
101757  gdb_101758                   COC(C)CCC#CC       4.15429    0.549480    0.503760   1.1389   92.78 -0.2348  0.0671  0.3020  2265.1224  0.201941 -388.268020 -388.256032 -388.255088 -388.307952  40.660 -2149.496311 -2162.415467 -2175.456359 -1998.557179
101758  gdb_101759                 CC(=N)OCC(O)CO       4.55535    0.673090    0.611530   3.6358   73.68 -0.2604  0.0231  0.2835  1814.3168  0.168667 -477.425732 -477.415048 -477.414104 -477.462603  37.501 -1826.848754 -1837.918640 -1849.180544 -1693.225105
101759  gdb_101760                 CC(=O)CCC(O)CO       4.55100    0.596750    0.564190   2.2601   75.99 -0.2480 -0.0132  0.2347  1973.7507  0.179053 -461.382030 -461.371033 -461.370089 -461.419733  38.569 -1948.029527 -1959.792183 -1971.647083 -1808.550591
101760  gdb_101761                 CC(=O)NCC(O)CO       4.14708    0.658870    0.598800   3.4193   73.78 -0.2459  0.0319  0.2778  1846.7535  0.168848 -477.450652 -477.439811 -477.438867 -477.488927  37.665 -1842.486278 -1853.457646 -1864.719550 -1709.743652
101761  gdb_101762                 CC(=O)OCC(O)CO       4.27054    0.779010    0.704890   3.8130   69.21 -0.2557 -0.0069  0.2489  1603.2654  0.156795 -497.332294 -497.322048 -497.321103 -497.368801  35.911 -1780.486506 -1790.942689 -1801.610969 -1653.372008
101762  gdb_101763         CC(C[NH3+])CCC([O-])=O       2.60345    0.970500    0.765640   6.9899   79.12 -0.2356  0.0378  0.2734  1525.8495  0.194531 -441.526871 -441.516764 -441.515820 -441.562385  37.136 -2026.647620 -2039.857311 -2052.305208 -1879.057503
101763  gdb_101764         CC(CN)[NH2+]CC([O-])=O       3.31928    0.807170    0.749160   6.7905   75.79 -0.2366  0.0294  0.2659  1579.2688  0.182862 -457.570605 -457.560440 -457.559496 -457.606490  36.885 -1905.486927 -1917.771043 -1929.625943 -1764.506990
101764  gdb_101765         CC(C[NH3+])OCC([O-])=O       2.42602    1.114330    0.830130   6.1998   72.58 -0.2377  0.0336  0.2713  1404.4832  0.169763 -477.451198 -477.441226 -477.440282 -477.486518  36.162 -1842.828898 -1854.345571 -1865.607475 -1708.231983
101765  gdb_101766                 CC(CO)CCC(C)=O       4.10648    0.598480    0.548780   1.2593   83.14 -0.2424 -0.0077  0.2347  2043.9591  0.201873 -425.451985 -425.440301 -425.439357 -425.490566  40.517 -2128.260152 -2141.369442 -2154.410334 -1976.217231
101766  gdb_101767                 CC(CO)CCC(N)=O       4.12677    0.610530    0.549210   2.3007   79.57 -0.2444  0.0344  0.2788  1986.7509  0.191740 -441.522955 -441.511415 -441.510471 -441.561350  40.160 -2024.190294 -2036.500766 -2048.948662 -1878.408031
101767  gdb_101768                 CC(CO)CNC(C)=O       4.18268    0.657540    0.650130   2.9281   80.33 -0.2413  0.0373  0.2786  1816.5827  0.191528 -441.521183 -441.509602 -441.508658 -441.560007  39.808 -2023.078348 -2035.363092 -2047.810988 -1877.565286
101768  gdb_101769                 CC(CO)CNC(N)=O       3.79090    0.672550    0.607700   2.7445   76.73 -0.2442  0.0566  0.3008  1833.5057  0.181400 -457.582285 -457.571226 -457.570281 -457.619922  39.238 -1912.816232 -1924.539355 -1936.393628 -1772.935691
101769  gdb_101770                 CC(CO)COC(C)=N       4.14511    0.663140    0.606420   0.4208   80.89 -0.2583  0.0352  0.2935  1877.6213  0.191507 -441.496392 -441.485118 -441.484174 -441.533920  39.276 -2007.521773 -2019.999162 -2032.447058 -1861.195459
101770  gdb_101771                 CC(CO)COC(C)=O       4.22956    0.659290    0.604930   1.2428   76.46 -0.2668  0.0182  0.2850  1858.0215  0.179003 -461.401140 -461.389833 -461.388889 -461.439395  38.460 -1960.021224 -1971.589352 -1983.444252 -1820.888673
101771  gdb_101772                 CC(CO)COC(N)=O       4.37221    0.661110    0.607270   1.3357   72.56 -0.2656  0.0580  0.3236  1814.4655  0.168842 -477.465101 -477.454190 -477.453246 -477.502532  38.035 -1851.553156 -1862.480597 -1873.742502 -1718.280912
101772  gdb_101773         CC(CO)[NH2+]CC([O-])=O       3.27126    0.811150    0.730030   5.7422   71.93 -0.2411  0.0251  0.2662  1572.2681  0.169753 -477.446755 -477.436496 -477.435552 -477.483128  36.474 -1840.040876 -1851.377453 -1862.639357 -1706.104727
101773  gdb_101774                 CC(CO)OCC(C)=O       2.63273    1.076110    0.943210   4.4722   76.24 -0.2412 -0.0271  0.2141  1366.5799  0.178848 -461.370522 -461.359794 -461.358850 -461.407525  37.937 -1940.808153 -1952.739610 -1964.594510 -1800.889962
101774  gdb_101775                 CC(CO)OCC(N)=O       2.70415    1.125840    0.903410   4.1511   73.05 -0.2337  0.0054  0.2391  1336.5330  0.169679 -477.443542 -477.433324 -477.432379 -477.479457  36.937 -1838.024689 -1849.386995 -1860.648271 -1703.801142
101775  gdb_101776                 CCC(C)CCC(C)=O       3.94480    0.600740    0.549670   2.5068   90.40 -0.2412 -0.0067  0.2344  2119.3586  0.225281 -389.529679 -389.517745 -389.516801 -389.568761  41.780 -2313.347069 -2328.077215 -2342.304099 -2148.503592
101776  gdb_101777                 CCC(C)CCC(N)=O       3.94914    0.614450    0.550870   3.3292   86.88 -0.2431  0.0357  0.2788  2058.5932  0.215249 -405.600586 -405.588839 -405.587895 -405.639116  41.376 -2209.237678 -2223.195989 -2236.829877 -2050.425191
101777  gdb_101778                 CCC(C)CNC(C)=O       4.12071    0.654680    0.646960   3.4425   87.67 -0.2402  0.0381  0.2783  1896.8646  0.215055 -405.599833 -405.588070 -405.587126 -405.638920  41.015 -2208.765164 -2222.713434 -2236.347322 -2050.302199
101778  gdb_101779                 CCC(C)CNC(N)=O       3.40432    0.729500    0.674440   3.4092   83.26 -0.2440  0.0568  0.3008  1779.6479  0.204826 -421.661147 -421.649862 -421.648918 -421.698631  40.596 -2098.636080 -2111.995119 -2125.036011 -1945.544591
101779  gdb_101780                 CCC(C)COC(C)=O       4.10394    0.660590    0.606060   2.0041   83.68 -0.2652  0.0196  0.2848  1930.1349  0.202581 -425.480149 -425.468670 -425.467726 -425.518482  39.679 -2145.933315 -2159.171245 -2172.212137 -1993.734772
101780  gdb_101781                 CCC(C)COC(N)=O       4.24747    0.662300    0.609330   2.4568   79.77 -0.2642  0.0589  0.3230  1885.2159  0.192426 -441.544050 -441.532970 -441.532026 -441.581647  39.231 -2037.427597 -2050.026722 -2062.474618 -1891.144581
101781  gdb_101782         CCC(C)[NH2+]CC([O-])=O       2.37516    0.988490    0.772060   5.3511   78.97 -0.2444  0.0222  0.2667  1538.0066  0.193040 -441.524127 -441.513628 -441.512684 -441.560653  37.893 -2024.925735 -2037.889443 -2050.337339 -1877.970657
101782  gdb_101783                 CCC(C)OCC(C)=O       2.62435    0.858200    0.683990   3.3494   84.07 -0.2430 -0.0095  0.2335  1734.1395  0.200930 -425.447189 -425.435573 -425.434629 -425.485662  40.291 -2125.250619 -2138.402580 -2151.443472 -1973.139927
101783  gdb_101784                 CCC(C)OCC(N)=O       2.39690    1.019750    0.789470   3.3806   79.30 -0.2334  0.0340  0.2675  1512.7590  0.191871 -441.522644 -441.511687 -441.510743 -441.559336  39.530 -2023.995139 -2036.671448 -2049.119344 -1877.144228
101784  gdb_101785         CCC([NH3+])CCC([O-])=O       4.17159    0.726500    0.648590   7.0544   79.65 -0.2360  0.0377  0.2738  1747.9255  0.194044 -441.532604 -441.522353 -441.521409 -441.568497  37.370 -2030.245129 -2043.364459 -2055.812355 -1882.892838
101785  gdb_101786                 CCC(O)CCC(C)=O       4.39458    0.600000    0.565130   1.2548   83.47 -0.2417 -0.0064  0.2353  2047.8773  0.201817 -425.459088 -425.447532 -425.446587 -425.497345  40.490 -2132.717348 -2145.906960 -2158.947225 -1980.471115
101786  gdb_101787                 CCC(O)CCC(N)=O       4.50229    0.598810    0.579310   2.2808   79.93 -0.2441  0.0360  0.2801  1986.2325  0.191873 -441.530140 -441.518830 -441.517886 -441.567936  40.023 -2028.698946 -2041.153745 -2053.601641 -1882.540805
101787  gdb_101788                 CCC(O)CNC(C)=O       3.98334    0.663970    0.603420   3.1716   81.17 -0.2384  0.0392  0.2777  1911.4373  0.191675 -441.529347 -441.517952 -441.517008 -441.568388  39.531 -2028.201332 -2040.602792 -2053.050688 -1882.824439
101788  gdb_101789                 CCC(O)CNC(N)=O       4.48433    0.647140    0.585460   2.6359   76.92 -0.2403  0.0607  0.3010  1907.1582  0.181627 -457.590470 -457.579664 -457.578719 -457.627235  38.892 -1917.952393 -1929.834276 -1941.688549 -1777.524664
101789  gdb_101790                 CCC(O)COC(C)=N       3.16198    0.749880    0.641180   2.2061   80.81 -0.2630  0.0316  0.2945  1806.6316  0.191423 -441.500797 -441.489604 -441.488660 -441.538260  39.324 -2010.285950 -2022.814167 -2035.262063 -1863.918848
101790  gdb_101791                 CCC(O)COC(C)=O       3.19484    0.746220    0.641730   2.0462   76.36 -0.2695  0.0144  0.2839  1784.1617  0.178962 -461.405375 -461.394163 -461.393219 -461.443628  38.484 -1962.678725 -1974.306466 -1986.161366 -1823.544919
101791  gdb_101792                 CCC(O)COC(N)=O       3.22637    0.753470    0.654970   2.3162   72.44 -0.2680  0.0543  0.3223  1728.7227  0.168819 -477.469394 -477.458588 -477.457644 -477.507144  38.041 -1854.247052 -1865.240382 -1876.502286 -1721.174983
101792  gdb_101793          CC[NH+](C)CCC([O-])=O       2.99130    0.882340    0.796160   6.1106   79.82 -0.2467  0.0300  0.2767  1538.0029  0.193317 -441.518318 -441.508071 -441.507127 -441.554295  37.006 -2021.280535 -2034.402376 -2046.850272 -1873.980955
101793  gdb_101794         C[NH2+]C(C)CCC([O-])=O       2.66948    0.954270    0.755760   6.8118   79.59 -0.2349  0.0377  0.2726  1547.0686  0.193622 -441.525257 -441.514962 -441.514017 -441.561120  37.231 -2025.634820 -2038.726540 -2051.173809 -1878.263704
101794  gdb_101795                 COC(C)CCC(C)=O       3.14151    0.710720    0.607740   2.9946   83.71 -0.2393 -0.0043  0.2350  1898.8204  0.201193 -425.448911 -425.437193 -425.436248 -425.487946  40.226 -2126.331189 -2139.419144 -2152.459409 -1974.573158
101795  gdb_101796                 COC(C)CCC(N)=O       2.79288    0.907520    0.761470   5.1022   79.50 -0.2264  0.0472  0.2736  1562.6258  0.192253 -441.519910 -441.508871 -441.507927 -441.557269  39.110 -2022.279529 -2034.904383 -2047.352279 -1875.847167
101796  gdb_101797                 COC(C)CNC(C)=O       2.92113    0.806100    0.671910   3.5618   81.30 -0.2379  0.0409  0.2788  1738.0869  0.191258 -441.519552 -441.508093 -441.507149 -441.558215  39.289 -2022.054881 -2034.416181 -2046.864077 -1876.440790
101797  gdb_101798                 COC(C)CNC(N)=O       3.15900    0.777750    0.645740   3.9281   77.37 -0.2389  0.0639  0.3028  1746.3183  0.181047 -457.580500 -457.569529 -457.568584 -457.617782  38.756 -1911.696128 -1923.474472 -1935.328745 -1771.592821
101798  gdb_101799                 COC(C)COC(C)=N       3.27694    0.749660    0.746430   1.2425   81.36 -0.2496  0.0368  0.2864  1702.8897  0.190964 -441.489405 -441.478159 -441.477214 -441.527176  38.849 -2003.137367 -2015.632327 -2028.079595 -1856.963538
101799  gdb_101800                 COC(C)COC(C)=O       3.33084    0.745690    0.742970   2.4814   76.86 -0.2566  0.0199  0.2765  1684.0277  0.178487 -461.394216 -461.382938 -461.381994 -461.432899  38.008 -1955.676352 -1967.262678 -1979.117578 -1816.812375
101800  gdb_101801                 COC(C)COC(N)=O       3.56782    0.745340    0.734630   2.3630   73.04 -0.2550  0.0583  0.3133  1651.4800  0.168456 -477.458176 -477.447361 -477.446417 -477.496105  37.482 -1847.207656 -1858.195339 -1869.457243 -1714.247911
101801  gdb_101802                 NC(=O)CCC(O)CO       4.66700    0.596500    0.579030   3.4422   72.44 -0.2501  0.0296  0.2797  1910.0092  0.169085 -477.453284 -477.442499 -477.441555 -477.490561  38.120 -1844.137882 -1855.144390 -1866.406294 -1710.769002
101802  gdb_101803                 NC(=O)NCC(O)CO       4.67100    0.642960    0.582760   2.8656   69.47 -0.2475  0.0507  0.2982  1837.3692  0.158715 -493.512035 -493.501737 -493.500793 -493.548359  37.062 -1732.400492 -1742.823416 -1753.492324 -1604.810969
101803  gdb_101804                 NC(=O)OCC(O)CO       4.44962    0.792700    0.734160   4.3738   65.42 -0.2497  0.0368  0.2865  1525.5410  0.146775 -513.397813 -513.387977 -513.387032 -513.433287  35.437 -1672.996097 -1682.820378 -1692.895663 -1551.610756
101804  gdb_101805         [NH3+]C(CO)CCC([O-])=O       4.22303    0.729970    0.649250   6.5760   72.37 -0.2387  0.0335  0.2722  1674.2572  0.170842 -477.454720 -477.444814 -477.443870 -477.490233  35.908 -1845.038985 -1856.597073 -1867.858977 -1710.563179
101805  gdb_101806         NCC([NH3+])CCC([O-])=O       4.19457    0.734280    0.653350   7.9186   76.15 -0.2343  0.0383  0.2726  1699.3323  0.183620 -457.576561 -457.566544 -457.565600 -457.612133  36.589 -1909.224370 -1921.601358 -1933.456258 -1768.048023
101806  gdb_101807         [NH3+]CC(O)CCC([O-])=O       4.68765    0.624820    0.567730  22.9605   86.34 -0.1287 -0.0499  0.0787  1883.8126  0.169633 -477.353919 -477.343626 -477.342682 -477.390913  36.502 -1781.785450 -1793.100692 -1804.362596 -1648.238985
101807  gdb_101808                  CC(C)CCC(C)CO       3.69728    0.565240    0.549140   1.3438   93.28 -0.2624  0.0787  0.3411  2186.4163  0.249397 -390.703567 -390.691364 -390.690420 -390.741762  44.021 -2422.120734 -2438.459186 -2453.872062 -2243.349695
101808  gdb_101809                  CC(C)CCC(O)CO       4.00072    0.568650    0.555850   2.4126   85.97 -0.2549  0.0622  0.3171  2123.3083  0.226588 -426.633358 -426.621800 -426.620856 -426.670886  42.084 -2241.730722 -2256.696184 -2270.923068 -2075.656072
101809  gdb_101810                  CC(C)COC(C)CO       2.90446    0.763570    0.667420   2.1521   86.42 -0.2536  0.0776  0.3312  1820.3309  0.226065 -426.629612 -426.617974 -426.617029 -426.667211  41.961 -2239.380073 -2254.295335 -2268.521591 -2073.349977
101810  gdb_101811                  CC(C)OCC(C)CO       3.75101    0.643880    0.575180   2.2106   86.93 -0.2471  0.0764  0.3235  2012.5273  0.225212 -426.626092 -426.614056 -426.613112 -426.664430  42.557 -2237.171241 -2251.836754 -2266.063638 -2071.604874
101811  gdb_101812                  CC(C)OCC(O)CO       4.15332    0.627820    0.615460   3.3469   79.63 -0.2564  0.0726  0.3290  1926.7543  0.202658 -462.556875 -462.545516 -462.544572 -462.594392  40.624 -2057.403718 -2070.716322 -2083.757214 -1904.437104
101812  gdb_101813                  CC(O)CCC(C)CO       3.71429    0.591120    0.533220   0.0827   86.20 -0.2622  0.0729  0.3351  2124.6263  0.225969 -426.630600 -426.618711 -426.617767 -426.668346  42.787 -2240.000052 -2254.757809 -2268.984693 -2074.062200
101813  gdb_101814                  CC(O)CCC(O)CO       4.08728    0.588360    0.534550   2.2855   78.95 -0.2548  0.0606  0.3154  2074.4338  0.203008 -462.560677 -462.549386 -462.548442 -462.597890  40.911 -2059.789507 -2073.144781 -2086.185673 -1906.632131
101814  gdb_101815                  CC(O)COC(C)CO       2.53872    0.866500    0.793320   2.3503   78.82 -0.2610  0.0579  0.3189  1596.9252  0.202874 -462.555112 -462.543845 -462.542900 -462.592430  40.538 -2056.297420 -2069.667754 -2082.708019 -1903.205932
101815  gdb_101816                  CCC(C)CCC(C)C       3.48491    0.589860    0.529570   0.0553  100.61 -0.2920  0.0823  0.3743  2269.1945  0.272888 -354.781123 -354.768690 -354.767746 -354.819752  45.264 -2607.121055 -2625.092913 -2641.691781 -2415.507417
101816  gdb_101817                  CCC(C)CCC(C)O       3.79768    0.569390    0.555510   1.4177   93.73 -0.2612  0.0738  0.3350  2194.9713  0.249359 -390.707909 -390.695741 -390.694797 -390.746212  44.047 -2424.845378 -2441.205793 -2456.618669 -2246.142110
101817  gdb_101818                  CCC(C)COC(C)C       3.70716    0.614920    0.606040   0.9460   94.10 -0.2460  0.0850  0.3310  2078.7703  0.248743 -390.705143 -390.692930 -390.691985 -390.743620  43.796 -2423.109688 -2439.441865 -2454.854114 -2244.515607
101818  gdb_101819                  CCC(C)OCC(C)C       2.51273    0.759070    0.688710   0.8677   93.72 -0.2467  0.0851  0.3317  1880.5014  0.248702 -390.707090 -390.694904 -390.693960 -390.745415  43.823 -2424.331448 -2440.680568 -2456.093444 -2245.641985
101819  gdb_101820                  CCC(C)OCC(C)O       2.50429    0.811870    0.653800   1.6675   86.41 -0.2515  0.0755  0.3270  1814.0164  0.225144 -426.630896 -426.618931 -426.617987 -426.669303  42.670 -2240.185795 -2254.895861 -2269.122745 -2074.662726
101820  gdb_101821                  CCC(O)CCC(C)C       3.80450    0.591310    0.535030   1.4023   93.56 -0.2613  0.0714  0.3328  2209.3268  0.249335 -390.710149 -390.698045 -390.697101 -390.748082  44.032 -2426.250998 -2442.651574 -2458.064450 -2247.315552
101821  gdb_101822                  CCC(O)CCC(C)O       4.09026    0.577160    0.567910   0.1107   86.33 -0.2582  0.0694  0.3277  2117.1524  0.225874 -426.637293 -426.625475 -426.624531 -426.674929  42.805 -2244.199970 -2259.002280 -2273.229164 -2078.193091
101822  gdb_101823                  CCC(O)COC(C)C       2.96294    0.722300    0.609260   1.9268   86.78 -0.2515  0.0737  0.3252  1938.8861  0.225252 -426.631053 -426.619146 -426.618202 -426.669212  42.560 -2240.284314 -2255.030775 -2269.257659 -2074.605622
101823  gdb_101824                  COC(C)CCC(C)C       2.87076    0.692330    0.584030   1.0056   93.86 -0.2478  0.0853  0.3331  2046.7216  0.248852 -390.700017 -390.687822 -390.686877 -390.738425  43.686 -2419.893077 -2436.236549 -2451.648798 -2241.255698
101824  gdb_101825                  COC(C)CCC(C)O       3.00049    0.685720    0.584300   1.8873   86.71 -0.2488  0.0759  0.3247  1992.7420  0.225257 -426.627262 -426.615333 -426.614388 -426.665302  42.513 -2237.905427 -2252.638083 -2266.864340 -2072.152062
101825  gdb_101826                  COC(C)COC(C)C       3.71618    0.641660    0.627470   0.3817   87.41 -0.2460  0.0853  0.3313  1974.0202  0.224724 -426.620749 -426.608685 -426.607740 -426.659428  42.235 -2233.818461 -2248.466403 -2262.692660 -2068.466074
101826  gdb_101827                  CC(CO)CCC1CC1       4.67358    0.566690    0.546320   1.3530   89.90 -0.2625  0.0786  0.3411  2113.0813  0.227588 -389.479584 -389.468554 -389.467610 -389.516633  40.172 -2281.912006 -2297.209420 -2311.436304 -2115.792803
101827  gdb_101828                  CC(CO)CCC1CO1       4.40634    0.587060    0.544460   1.2165   83.07 -0.2628  0.0771  0.3398  2043.8005  0.203566 -425.402698 -425.391871 -425.390927 -425.439856  38.456 -2097.332116 -2110.979182 -2124.020074 -1944.396250
101828  gdb_101829                  CC(CO)CCN1CC1       4.79594    0.586300    0.565160   1.0712   86.99 -0.2300  0.0773  0.3074  2029.1565  0.215821 -405.513249 -405.502388 -405.501444 -405.550197  39.115 -2154.432925 -2168.947208 -2182.581096 -1994.627718
101829  gdb_101830                  CC(CO)COC1CC1       4.86751    0.627270    0.602850   2.2450   83.35 -0.2439  0.0759  0.3198  1916.6287  0.203255 -425.397587 -425.386770 -425.385825 -425.434619  38.718 -2094.124917 -2107.778258 -2120.818523 -1941.109985
101830  gdb_101831                  CC(CO)OCC1CC1       3.30599    0.744950    0.688810   2.2541   83.23 -0.2522  0.0809  0.3331  1751.1340  0.204154 -425.403567 -425.393049 -425.392105 -425.440391  38.100 -2097.877421 -2111.718387 -2124.759279 -1944.731967
101831  gdb_101832                  CC(CO)OCC1CN1       2.78633    0.912950    0.798860   2.6450   78.80 -0.2427  0.0574  0.3000  1530.4994  0.193127 -441.443665 -441.433319 -441.432375 -441.480367  37.122 -1974.435106 -1987.494823 -1999.942719 -1827.590470
101832  gdb_101833                  CC(CO)OCC1CO1       3.37826    0.803020    0.782890   2.9276   75.53 -0.2524  0.0759  0.3284  1566.5033  0.180261 -461.324384 -461.314184 -461.313240 -461.360905  36.459 -1911.856143 -1924.118924 -1935.973824 -1771.635492
101833  gdb_101834                  CCC(C)CCC1CC1       4.10210    0.582490    0.539220   0.0834   97.24 -0.2681  0.0859  0.3540  2193.7324  0.250932 -353.557383 -353.546086 -353.545142 -353.594896  41.473 -2467.064811 -2483.972414 -2499.385290 -2288.121835
101834  gdb_101835                  CCC(C)CCC1CO1       4.63013    0.575750    0.552680   1.7065   90.28 -0.2617  0.0843  0.3460  2115.2788  0.227022 -389.480421 -389.469375 -389.468431 -389.517867  39.703 -2282.437231 -2297.724605 -2311.951489 -2116.567149
101835  gdb_101836                  CCC(C)CCN1CC1       4.22008    0.604110    0.557970   1.0385   94.27 -0.2292  0.0841  0.3133  2105.9413  0.239263 -369.591080 -369.580005 -369.579061 -369.628236  40.373 -2339.605811 -2355.763540 -2370.583420 -2166.816187
101836  gdb_101837                  CCC(C)COC1CC1       4.71934    0.628550    0.603760   0.9385   90.59 -0.2427  0.0870  0.3296  1989.9676  0.226792 -389.476692 -389.465702 -389.464757 -389.513800  39.950 -2280.097250 -2295.419764 -2309.646021 -2114.015070
101837  gdb_101838                  CCC(C)OCC1CC1       2.70978    0.817630    0.665630   0.8516   90.49 -0.2454  0.0871  0.3325  1801.8277  0.226900 -389.480531 -389.469508 -389.468563 -389.517964  39.936 -2282.506257 -2297.808064 -2312.034320 -2116.628018
101838  gdb_101839                  CCC(C)OCC1CN1       2.94299    0.769240    0.669430   2.4734   87.27 -0.2437  0.0775  0.3212  1798.4492  0.215771 -405.520156 -405.509331 -405.508387 -405.557293  38.878 -2158.767129 -2173.304003 -2186.937891 -1999.080522
101839  gdb_101840                  CCC(C)OCC1CO1       3.65076    0.803710    0.697110   1.4036   83.39 -0.2466  0.0843  0.3310  1688.8426  0.203072 -425.401300 -425.390656 -425.389712 -425.438278  38.170 -2096.454858 -2110.216758 -2123.257650 -1943.406041
101840  gdb_101841                  CCC(O)CCC1CC1       4.69428    0.577340    0.540690   1.4190   90.19 -0.2567  0.0724  0.3291  2147.1651  0.227317 -389.486209 -389.475191 -389.474246 -389.523263  40.288 -2286.069253 -2301.374197 -2315.600454 -2119.953188
101841  gdb_101842                  CCC(O)CCC1CO1       4.96450    0.588730    0.570870   1.1604   83.16 -0.2622  0.0721  0.3343  2027.1973  0.203464 -425.409513 -425.398770 -425.397826 -425.446479  38.479 -2101.608590 -2115.308366 -2128.349258 -1948.552242
101842  gdb_101843                  CCC(O)CCN1CC1       4.85659    0.598470    0.559190   1.0223   87.27 -0.2303  0.0719  0.3021  2061.1326  0.215640 -405.520144 -405.509330 -405.508386 -405.557021  39.173 -2158.759599 -2173.303375 -2186.937263 -1998.909839
101843  gdb_101844                  CCC(O)COC1CC1       2.65186    0.876330    0.765140   0.4118   82.34 -0.2352  0.0693  0.3045  1615.1365  0.203385 -425.399834 -425.389204 -425.388260 -425.436523  38.732 -2095.534930 -2109.305615 -2122.346507 -1942.304762
101844  gdb_101845                  COC(C)CCC1CC1       3.25399    0.686920    0.619790   1.1288   90.43 -0.2477  0.0860  0.3337  1937.9291  0.226986 -389.476108 -389.465054 -389.464110 -389.513410  39.869 -2279.730784 -2295.013139 -2309.240023 -2113.770342
101845  gdb_101846                  COC(C)CCC1CO1       3.68780    0.665650    0.592230   1.6703   83.61 -0.2516  0.0846  0.3362  1928.3881  0.203030 -425.399478 -425.388662 -425.387718 -425.436672  38.128 -2095.311537 -2108.965505 -2122.006397 -1942.398261
101846  gdb_101847                  COC(C)CCN1CC1       3.35236    0.710200    0.639340   1.1733   87.42 -0.2254  0.0851  0.3105  1863.5585  0.215244 -405.509786 -405.498901 -405.497957 -405.547004  38.805 -2152.259861 -2166.759084 -2180.392972 -1992.624082
101847  gdb_101848                  COC(C)COC1CC1       3.30768    0.780690    0.714920   1.3020   83.85 -0.2408  0.0823  0.3231  1717.7918  0.202802 -425.390556 -425.379811 -425.378867 -425.427710  38.239 -2089.712902 -2103.411423 -2116.452315 -1936.774526
101848  gdb_101849                  OCC(O)CCC1CC1       4.94702    0.573610    0.537700   2.4033   82.71 -0.2541  0.0623  0.3164  2075.5675  0.204682 -425.409494 -425.399084 -425.398139 -425.445885  38.290 -2101.596667 -2115.505404 -2128.545669 -1948.179502
101849  gdb_101850                  OCC(O)CCC1CO1       5.10697    0.587590    0.570270   2.1167   75.65 -0.2572  0.0622  0.3194  1949.9992  0.180798 -461.332625 -461.322485 -461.321541 -461.368874  36.508 -1917.027445 -1929.327876 -1941.182776 -1776.636111
101850  gdb_101851                  OCC(O)CCN1CC1       5.12202    0.594390    0.555830   1.9821   79.84 -0.2367  0.0621  0.2988  1991.0274  0.193000 -441.443356 -441.433149 -441.432204 -441.479570  37.178 -1974.241205 -1987.388146 -1999.835415 -1827.090345
101851  gdb_101852                  OCC(O)COC1CC1       3.98689    0.683110    0.613150   3.0735   76.14 -0.2546  0.0586  0.3132  1825.8052  0.180499 -461.324701 -461.314551 -461.313607 -461.361030  36.801 -1912.055064 -1924.349220 -1936.204120 -1771.713931
101852  gdb_101853                   CCC(C)COC=NC       5.98876    0.525860    0.503190   2.7902   92.17 -0.2451  0.0280  0.2731  2295.6144  0.214376 -405.554780 -405.543142 -405.542197 -405.593007  40.446 -2180.494001 -2194.520710 -2208.153970 -2021.491378
101853  gdb_101854                   CCC(O)COC=NC       3.02049    0.664760    0.608350   1.7566   83.86 -0.2453  0.0260  0.2714  1947.9635  0.191056 -441.480089 -441.468886 -441.467942 -441.517710  39.128 -1997.291494 -2009.813436 -2022.261332 -1851.023538
101854  gdb_101855                   CN=COCC(C)CO       6.23876    0.523830    0.501590   3.9994   84.86 -0.2463  0.0267  0.2730  2220.8171  0.190766 -441.475361 -441.463870 -441.462926 -441.513562  39.245 -1994.324631 -2006.665850 -2019.113746 -1848.420631
101855  gdb_101856                   CN=COCC(O)CO       3.22361    0.656770    0.605370   3.2418   76.70 -0.2526  0.0207  0.2733  1892.0506  0.168105 -477.401547 -477.390844 -477.389900 -477.438791  37.306 -1811.672449 -1822.730412 -1833.992316 -1678.282861
101856  gdb_101857                   COC(C)COC=NC       2.45946    0.887640    0.750690   3.4315   83.71 -0.2401  0.0370  0.2770  1648.3070  0.190729 -441.470647 -441.459443 -441.458498 -441.508095  38.655 -1991.366554 -2003.887868 -2016.335137 -1844.990039
101857  gdb_101858                   CC(CO)CCCC#C       5.35548    0.509910    0.485560   1.8240   88.96 -0.2582  0.0576  0.3158  2247.9214  0.202541 -388.260344 -388.248865 -388.247920 -388.297898  40.864 -2144.679552 -2157.918110 -2170.958374 -1992.248204
101858  gdb_101859                   CC(CO)CCCC#N       5.41582    0.507600    0.483590   5.0813   83.88 -0.2731  0.0370  0.3101  2213.1070  0.192401 -404.369291 -404.358201 -404.357257 -404.406661  38.707 -2064.440604 -2077.034082 -2089.481978 -1918.271168
101859  gdb_101860                   CC(CO)CNCC#N       5.48185    0.536810    0.508320   5.2864   80.92 -0.2471  0.0224  0.2695  2103.3294  0.181042 -420.401832 -420.390883 -420.389939 -420.439007  37.940 -1936.256203 -1948.048980 -1959.903880 -1796.341776
101860  gdb_101861                   CC(CO)COCC#C       5.38107    0.563740    0.533930   2.4833   82.55 -0.2554  0.0329  0.2883  2047.2835  0.178353 -424.172373 -424.161126 -424.160182 -424.209816  39.145 -1953.143725 -1964.750132 -1976.605032 -1813.757661
101861  gdb_101862                   CC(CO)COCC#N       5.40987    0.562060    0.532830   5.6348   77.52 -0.2745  0.0097  0.2842  2013.5160  0.168095 -440.278261 -440.267382 -440.266438 -440.315545  37.082 -1870.985227 -1881.933376 -1893.195281 -1737.876763
101862  gdb_101863                   CC(CO)OCCC#C       4.17662    0.625410    0.579620   1.6460   81.98 -0.2595  0.0500  0.3095  1923.6304  0.179051 -424.184242 -424.173243 -424.172298 -424.221740  38.821 -1960.591630 -1972.353658 -1984.207931 -1821.240078
101863  gdb_101864                   CC(CO)OCCC#N       4.20057    0.621640    0.576890   2.5023   77.00 -0.2707  0.0282  0.2989  1893.1252  0.168743 -440.291845 -440.281195 -440.280251 -440.329166  36.795 -1879.509309 -1890.601158 -1901.863062 -1746.424063
101864  gdb_101865                   CCC(C)CCCC#C       5.12161    0.511040    0.486640   0.8756   96.28 -0.2573  0.0585  0.3158  2325.3894  0.225906 -352.338334 -352.326593 -352.325649 -352.376352  42.154 -2329.952212 -2344.804095 -2359.030979 -2164.697090
101865  gdb_101866                   CCC(C)CCCC#N       5.16622    0.508780    0.484740   4.2843   91.17 -0.3095  0.0380  0.3474  2290.6032  0.215786 -368.447422 -368.436070 -368.435125 -368.485244  39.999 -2249.801743 -2264.008546 -2277.641807 -2090.801002
101866  gdb_101867                   CCC(C)CNCC#N       5.23844    0.537280    0.512370   4.2355   88.30 -0.2465  0.0230  0.2695  2174.9229  0.204439 -384.481438 -384.470257 -384.469313 -384.518939  39.195 -2122.542917 -2135.967845 -2149.008737 -1969.718121
101867  gdb_101868                   CCC(C)COCC#C       5.21216    0.564660    0.534850   1.1912   89.82 -0.2547  0.0341  0.2887  2120.9668  0.201843 -388.251683 -388.240229 -388.239285 -388.289369  40.400 -2139.244697 -2152.498942 -2165.539834 -1986.896179
101868  gdb_101869                   CCC(C)COCC#N       5.23880    0.563010    0.533710   4.5619   84.76 -0.2813  0.0110  0.2923  2087.1706  0.191593 -404.357770 -404.346677 -404.345733 -404.395325  38.341 -2057.211073 -2069.802668 -2082.250565 -1911.157726
101869  gdb_101870                   CCC(C)OCCC#C       3.26690    0.661930    0.578550   1.0766   89.40 -0.2539  0.0552  0.3091  1972.5260  0.201984 -388.261839 -388.250422 -388.249478 -388.299553  40.553 -2145.617678 -2158.895141 -2171.936033 -1993.286731
101870  gdb_101871                   CCC(C)OCCC#N       3.27791    0.659790    0.576340   4.0005   84.37 -0.2690  0.0336  0.3026  1940.0928  0.191716 -404.370068 -404.359003 -404.358059 -404.407669  38.482 -2064.928179 -2077.537344 -2089.985240 -1918.903697
101871  gdb_101872                   CCC(O)CCCC#C       5.68391    0.516770    0.492810   1.8432   89.18 -0.2564  0.0573  0.3137  2258.5276  0.202384 -388.266711 -388.255294 -388.254350 -388.304141  40.916 -2148.674902 -2161.952365 -2174.993257 -1996.165742
101872  gdb_101873                   CCC(O)CCCC#N       5.75642    0.514530    0.490990   5.1281   84.12 -0.2763  0.0377  0.3140  2223.5740  0.192282 -404.375656 -404.364641 -404.363697 -404.412864  38.743 -2068.434699 -2081.075240 -2093.523136 -1922.163606
101873  gdb_101874                   CCC(O)CNCC#N       4.63512    0.593220    0.580320   5.3836   80.54 -0.2410  0.0262  0.2671  1953.9788  0.181155 -420.408105 -420.397301 -420.396356 -420.445196  37.902 -1940.192567 -1952.076333 -1963.930605 -1800.225430
101874  gdb_101875                   CCC(O)COCC#C       2.06437    1.041190    0.842190   0.5728   79.82 -0.2504  0.0267  0.2770  1481.3960  0.178804 -424.175835 -424.164847 -424.163903 -424.213315  39.047 -1955.316161 -1967.085093 -1978.939993 -1815.953315
101875  gdb_101876                   CCC(O)COCC#N       2.07731    1.061910    0.850080   3.5275   75.15 -0.2652  0.0057  0.2709  1444.3726  0.168542 -440.281926 -440.271310 -440.270366 -440.319025  37.017 -1873.285047 -1884.398232 -1895.660136 -1740.060494
101876  gdb_101877                   COC(C)CCCC#C       3.42675    0.618700    0.543780   1.6680   89.34 -0.2512  0.0608  0.3120  2064.5940  0.201979 -388.256741 -388.245262 -388.244318 -388.294505  40.543 -2142.418637 -2155.657195 -2168.698087 -1990.119066
101877  gdb_101878                   COC(C)CCCC#N       3.45680    0.616920    0.542910   4.8165   84.30 -0.2604  0.0403  0.3007  2028.6357  0.191897 -404.365991 -404.354913 -404.353969 -404.403512  38.373 -2062.369824 -2074.970833 -2087.418729 -1916.295142
101878  gdb_101879                   COC(C)CNCC#N       3.33817    0.676500    0.582400   4.8279   81.36 -0.2426  0.0276  0.2702  1896.3259  0.180695 -420.400447 -420.389568 -420.388624 -420.437576  37.516 -1935.387103 -1947.223805 -1959.078705 -1795.443811
101879  gdb_101880                   COC(C)COCC#C       5.31344    0.584060    0.552410   0.3859   82.97 -0.2528  0.0310  0.2838  2016.9864  0.177801 -424.167010 -424.155713 -424.154769 -424.204761  38.862 -1949.778395 -1961.353426 -1973.208326 -1810.585603
101880  gdb_101881                   COC(C)COCC#N       1.89783    1.406540    1.060390   3.6574   75.50 -0.2627  0.0201  0.2828  1249.5423  0.168186 -440.273141 -440.262559 -440.261614 -440.309650  36.568 -1867.772381 -1878.906901 -1890.168177 -1734.177597
101881  gdb_101882                   OCC(O)CCCC#C       5.92511    0.514610    0.490280   1.9263   81.64 -0.2575  0.0501  0.3076  2184.8181  0.179691 -424.189722 -424.178892 -424.177948 -424.226550  38.938 -1964.030379 -1975.898457 -1987.753357 -1824.258397
101882  gdb_101883                   OCC(O)CCCC#N       3.80622    0.573590    0.520230   4.3468   76.46 -0.2666  0.0366  0.3031  2040.7423  0.169086 -440.295608 -440.284911 -440.283967 -440.332535  37.395 -1881.870626 -1892.932982 -1904.194886 -1748.538141
101883  gdb_101884                   OCC(O)CNCC#N       6.04201    0.552650    0.523360   2.8638   73.97 -0.2653  0.0087  0.2740  2008.4401  0.158513 -456.333373 -456.323155 -456.322211 -456.369727  35.818 -1756.964332 -1767.438084 -1778.106992 -1629.649658
101884  gdb_101885                   OCC(O)COCC#C       5.89233    0.579540    0.544290   2.8489   75.35 -0.2611  0.0203  0.2814  1965.0562  0.155702 -460.102873 -460.092276 -460.091332 -460.139616  37.238 -1773.198617 -1783.435171 -1794.104079 -1646.488235
101885  gdb_101886                   OCC(O)COCC#N       5.93312    0.574830    0.541430   3.1148   70.37 -0.2704 -0.0022  0.2681  1938.9068  0.145289 -476.207722 -476.197437 -476.196493 -476.244386  35.297 -1690.388137 -1699.931294 -1710.007206 -1570.005555
101886  gdb_101887                   CC(CO)CCCC=O       5.46294    0.480900    0.459910   3.3560   84.17 -0.2480 -0.0192  0.2288  2335.2173  0.202466 -425.437861 -425.426376 -425.425432 -425.476199  39.614 -2119.397215 -2132.631380 -2145.672272 -1967.201809
101887  gdb_101888                   CC(CO)CCNC=O       4.34780    0.574160    0.536160   2.3253   80.47 -0.2519  0.0315  0.2833  2040.0048  0.192742 -441.510270 -441.499172 -441.498228 -441.548262  38.662 -2016.230343 -2028.818173 -2041.266069 -1870.195193
101888  gdb_101889                   CC(CO)CCOC=O       5.15958    0.523540    0.502800   3.9417   77.36 -0.2752  0.0098  0.2850  2138.0039  0.179665 -461.382150 -461.371148 -461.370204 -461.420071  37.585 -1948.104828 -1959.864347 -1971.719247 -1808.762690
101889  gdb_101890                   CC(CO)COCC=O       5.95331    0.517980    0.494290   3.6447   77.09 -0.2570 -0.0278  0.2293  2163.3485  0.177968 -461.353488 -461.342126 -461.341182 -461.391774  38.181 -1930.119165 -1941.652781 -1953.507681 -1791.006067
101890  gdb_101891                   CC(CO)OCCC=O       4.05912    0.587600    0.549350   1.7907   77.28 -0.2575 -0.0298  0.2276  2001.5337  0.178873 -461.360144 -461.349143 -461.348199 -461.398200  37.660 -1934.295865 -1946.056011 -1957.910911 -1795.038440
101891  gdb_101892                   CCC(C)CCCC=O       5.00825    0.482470    0.462440   2.8869   91.48 -0.2472 -0.0184  0.2289  2415.8713  0.225929 -389.515834 -389.504130 -389.503186 -389.554400  40.869 -2304.659207 -2319.533680 -2333.760564 -2139.491936
101892  gdb_101893                   CCC(C)CCNC=O       4.35146    0.571690    0.533330   3.7266   88.07 -0.2488  0.0347  0.2836  2127.1513  0.216040 -405.588312 -405.576945 -405.576001 -405.626607  39.938 -2201.535633 -2215.732396 -2229.366285 -2042.575680
101893  gdb_101894                   CCC(C)CCOC=O       4.90848    0.526150    0.504080   4.3192   84.61 -0.2758  0.0108  0.2866  2214.9692  0.203232 -425.459946 -425.448744 -425.447800 -425.498059  38.806 -2133.255751 -2146.667501 -2159.708393 -1980.919156
101894  gdb_101895                   CCC(C)COCC=O       5.74147    0.519720    0.495530   2.9138   84.29 -0.2563 -0.0272  0.2291  2238.6934  0.201489 -425.432746 -425.421183 -425.420239 -425.471276  39.419 -2116.187506 -2129.372725 -2142.413617 -1964.112583
101895  gdb_101896                   CCC(C)OCCC=O       3.15319    0.628670    0.547580   2.9422   84.60 -0.2519 -0.0246  0.2273  2045.1669  0.201738 -425.438001 -425.426533 -425.425589 -425.476539  39.406 -2119.485066 -2132.729899 -2145.770791 -1967.415163
101896  gdb_101897                   CCC(O)CCCC=O       5.74781    0.484370    0.466500   3.4079   84.41 -0.2468 -0.0184  0.2284  2353.0991  0.202370 -425.444486 -425.433093 -425.432149 -425.482517  39.652 -2123.554462 -2136.846358 -2149.887250 -1971.166411
101897  gdb_101898                   CCC(O)CCNC=O       3.76356    0.630730    0.572050   3.7369   80.28 -0.2486  0.0323  0.2808  1966.8420  0.192415 -441.516970 -441.505880 -441.504936 -441.554555  38.858 -2020.434653 -2033.027504 -2045.475400 -1874.144107
101898  gdb_101899                   CCC(O)CCOC=O       5.54268    0.527290    0.510020   3.9775   77.54 -0.2742  0.0106  0.2849  2154.5483  0.179606 -461.388826 -461.377914 -461.376970 -461.426604  37.587 -1952.294078 -1964.110073 -1975.964973 -1812.862206
101899  gdb_101900                   CCC(O)COCC=O       4.14637    0.605530    0.553360   2.4126   76.66 -0.2497 -0.0336  0.2161  1991.7939  0.178305 -461.356907 -461.345868 -461.344924 -461.394729  38.096 -1932.264618 -1944.000919 -1955.855819 -1792.860356
101900  gdb_101901                   COC(C)CCCC=O       3.61040    0.569970    0.512860   3.3222   84.65 -0.2453 -0.0164  0.2289  2156.2662  0.202008 -425.434648 -425.423201 -425.422257 -425.472961  39.268 -2117.381028 -2130.639039 -2143.679931 -1965.169935
101901  gdb_101902                   COC(C)CCNC=O       3.38485    0.681560    0.618870   2.9988   80.77 -0.2457  0.0344  0.2801  1858.6459  0.191968 -441.507404 -441.496204 -441.495260 -441.545596  38.485 -2014.431902 -2026.955726 -2039.403622 -1868.522254
101902  gdb_101903                   COC(C)CCOC=O       3.68473    0.616630    0.563610   5.0809   77.83 -0.2653  0.0134  0.2787  1974.7111  0.179170 -461.379105 -461.368110 -461.367166 -461.417208  37.257 -1946.194063 -1957.957974 -1969.812874 -1806.966131
101903  gdb_101904                   COC(C)COCC=O       5.81097    0.537180    0.510730   2.7957   77.58 -0.2573 -0.0290  0.2283  2131.4171  0.177421 -461.347886 -461.336477 -461.335533 -461.386528  37.886 -1926.603860 -1938.107982 -1949.962882 -1787.714155
101904  gdb_101905                   OCC(O)CCCC=O       6.04079    0.481430    0.463400   2.5734   76.94 -0.2519 -0.0238  0.2281  2279.2437  0.179588 -461.367209 -461.356374 -461.355430 -461.404729  37.726 -1938.729216 -1950.593529 -1962.448429 -1799.135446
101905  gdb_101906                   OCC(O)CCNC=O       2.61095    0.746570    0.621390   3.5036   72.82 -0.2480  0.0325  0.2805  1772.1404  0.169098 -477.436646 -477.425802 -477.424858 -477.474741  37.500 -1833.697387 -1844.666872 -1855.928776 -1700.841809
101906  gdb_101907                   OCC(O)CCOC=N       6.76200    0.505510    0.483920   2.0637   75.19 -0.2635  0.0189  0.2824  2191.6564  0.168737 -477.407704 -477.396921 -477.395977 -477.446433  36.830 -1815.536022 -1826.543785 -1837.805689 -1683.078284
101907  gdb_101908                   OCC(O)CCOC=O       5.80270    0.523300    0.505990   2.3951   70.23 -0.2707  0.0043  0.2750  2084.8612  0.156779 -497.310935 -497.300580 -497.299635 -497.348108  35.683 -1767.083542 -1777.471326 -1788.139606 -1640.386965
101908  gdb_101909                   OCC(O)COCC=O       6.74156    0.525550    0.501130   0.8548   69.89 -0.2648 -0.0378  0.2270  2091.2252  0.155227 -497.282960 -497.272204 -497.271260 -497.320609  36.366 -1749.528977 -1759.665130 -1770.334038 -1623.131095
101909  gdb_101910               CC(=O)C(CO)C1CC1       1.90378    1.294560    0.937080   1.9353   79.01 -0.2392 -0.0151  0.2241  1353.0356  0.180290 -424.227554 -424.217218 -424.216274 -424.263904  37.075 -1987.770299 -1999.948367 -2011.803267 -1847.698368
101910  gdb_101911               CC(=O)C(CO)C1CN1       2.08450    1.333460    0.872400   3.2312   75.21 -0.2467 -0.0318  0.2148  1334.5294  0.169365 -440.270189 -440.260275 -440.259330 -440.305890  35.620 -1865.919974 -1877.473670 -1888.734947 -1731.818163
101911  gdb_101912               CC(=O)C(CO)C1CO1       2.17785    1.223110    0.936430   2.7478   72.33 -0.2491 -0.0246  0.2245  1310.3107  0.156739 -460.152207 -460.142380 -460.141436 -460.187817  34.898 -1804.156146 -1814.875882 -1825.544790 -1676.734796
101912  gdb_101913               CC(=O)C(CO)N1CC1       1.94983    1.412520    1.081320   3.4108   75.95 -0.2399 -0.0131  0.2268  1227.2592  0.168774 -440.264664 -440.254770 -440.253826 -440.300106  35.654 -1862.452987 -1874.019233 -1885.281137 -1728.188651
101913  gdb_101914               CCC(C1CC1)C(C)=O       1.88471    1.298240    0.923190   2.4794   86.19 -0.2360 -0.0080  0.2280  1407.3203  0.203363 -388.306485 -388.295803 -388.294859 -388.342946  38.554 -2173.633445 -2187.372127 -2200.413019 -2020.516229
101914  gdb_101915               CCC(C1CC1)C(N)=O       1.92555    1.323540    0.993180   3.2685   82.29 -0.2383  0.0345  0.2728  1332.8093  0.193118 -404.376790 -404.366145 -404.365201 -404.413355  38.194 -2069.146294 -2082.019014 -2094.466910 -1922.471713
101915  gdb_101916               CCC(C1CN1)C(C)=O       1.84603    1.347790    0.933220   3.0140   82.83 -0.2351 -0.0142  0.2209  1370.9722  0.192236 -404.344877 -404.334364 -404.333420 -404.381325  37.556 -2049.120599 -2062.076150 -2074.524046 -1902.372600
101916  gdb_101917               CCC(C1CN1)C(N)=O       1.88431    1.346700    0.946120   4.1835   79.09 -0.2354  0.0308  0.2663  1335.5378  0.181702 -420.417190 -420.406600 -420.405656 -420.454023  37.326 -1945.893486 -1957.911539 -1969.766439 -1805.764452
101917  gdb_101918       CCC(C1C[NH2+]1)C([O-])=O       2.34404    1.315720    0.962390   5.7650   75.10 -0.2525  0.0231  0.2756  1278.8648  0.170953 -440.303633 -440.294396 -440.293452 -440.338053  34.125 -1886.906385 -1898.884905 -1910.146809 -1752.000735
101918  gdb_101919               CCC(C1CO1)C(C)=O       1.91870    1.294330    0.931950   2.2243   79.08 -0.2426 -0.0159  0.2267  1363.1846  0.179246 -424.227732 -424.217184 -424.216240 -424.264616  36.882 -1987.881996 -1999.927031 -2011.781931 -1848.145154
101919  gdb_101920               CCC(C1CO1)C(N)=O       1.93458    1.319670    0.949290   3.4085   75.51 -0.2452  0.0278  0.2730  1320.0751  0.169079 -440.300079 -440.289679 -440.288735 -440.336751  36.500 -1884.676218 -1895.924945 -1907.186849 -1751.183719
101920  gdb_101921               CCC(N1CC1)C(C)=O       1.88927    1.410590    0.962560   2.4481   82.92 -0.2371 -0.0096  0.2274  1334.1043  0.191434 -404.339189 -404.328685 -404.327740 -404.375441  37.601 -2045.551328 -2058.512527 -2070.959795 -1898.680337
101921  gdb_101922               CCC(N1CC1)C(N)=O       1.86579    1.478190    1.059540   3.0100   79.72 -0.2191  0.0232  0.2424  1261.2761  0.181322 -420.410451 -420.400062 -420.399118 -420.446466  37.235 -1941.664703 -1953.808885 -1965.663785 -1801.022366
101922  gdb_101923               CCN(C1CC1)C(=O)C       1.98974    1.480900    0.976040   3.5920   83.93 -0.2198  0.0308  0.2506  1311.5971  0.193191 -404.362439 -404.352360 -404.351415 -404.397780  37.226 -2060.140912 -2073.368802 -2085.816071 -1912.698260
101923  gdb_101924               CCN(C1CC1)C(=O)N       2.15540    1.375690    0.956920   3.6376   80.41 -0.2171  0.0624  0.2795  1299.5328  0.182392 -420.425843 -420.415940 -420.414996 -420.460993  36.881 -1951.323322 -1963.772473 -1975.627373 -1810.138189
101924  gdb_101925       C[NH2+]C(C1CC1)C([O-])=O       1.90553    1.493910    0.963000   5.0345   75.34 -0.2439  0.0201  0.2639  1280.9534  0.171057 -440.297737 -440.288321 -440.287377 -440.332938  34.351 -1883.206592 -1895.072787 -1906.334691 -1748.791027
101925  gdb_101926       C[NH2+]C(C1CN1)C([O-])=O       2.01951    1.376320    0.949920   4.0546   71.84 -0.2511  0.0114  0.2625  1278.0199  0.159645 -456.338176 -456.328784 -456.327840 -456.373218  33.658 -1759.978257 -1770.970333 -1781.639241 -1631.840292
101926  gdb_101927       C[NH2+]C(C1CO1)C([O-])=O       2.03818    1.415470    0.973880   5.4179   67.95 -0.2467  0.0176  0.2644  1237.5768  0.147112 -476.221743 -476.212629 -476.211685 -476.256279  32.627 -1699.186440 -1709.464410 -1719.540322 -1577.468520
101927  gdb_101928               COC(C1CC1)C(C)=O       1.95997    1.351180    0.975390   1.7972   79.57 -0.2303 -0.0148  0.2155  1324.3971  0.179167 -424.219684 -424.209106 -424.208162 -424.256374  37.041 -1982.831804 -1994.858014 -2006.712914 -1842.973225
101928  gdb_101929               COC(C1CC1)C(N)=O       2.02050    1.386540    0.966640   2.7460   75.85 -0.2310  0.0310  0.2620  1292.4505  0.169416 -440.294930 -440.284796 -440.283852 -440.330576  36.394 -1881.445174 -1892.860818 -1904.122722 -1747.308851
101929  gdb_101930               COC(C1CN1)C(C)=O       2.02880    1.358240    1.060220   2.8316   75.60 -0.2380 -0.0217  0.2164  1248.5837  0.168536 -440.260639 -440.250404 -440.249460 -440.296703  35.793 -1859.927263 -1871.279529 -1882.541433 -1726.053238
101930  gdb_101931               COC(C1CN1)C(N)=O       2.24381    1.425760    1.002490   1.3450   72.24 -0.2362  0.0173  0.2535  1218.0125  0.159054 -456.333123 -456.323369 -456.322425 -456.368220  34.959 -1756.807454 -1767.572371 -1778.241279 -1628.704002
101931  gdb_101932               COC(C1CO1)C(C)=O       2.05356    1.479500    1.083410   2.2239   71.78 -0.2402 -0.0207  0.2195  1201.5079  0.155356 -460.139060 -460.128826 -460.127882 -460.175319  35.157 -1795.906285 -1806.370625 -1817.039533 -1668.892188
101932  gdb_101933               COC(C1CO1)C(N)=O       2.03831    1.467270    1.083050   2.6197   68.58 -0.2380  0.0223  0.2603  1182.0862  0.145787 -476.216124 -476.206421 -476.205477 -476.251585  34.299 -1695.660467 -1705.568834 -1715.644747 -1574.522992
101933  gdb_101934               NC(=O)C(CO)C1CC1       1.93262    1.444860    0.873810   4.8301   75.10 -0.2403  0.0304  0.2706  1319.7282  0.170165 -440.299656 -440.289657 -440.288713 -440.335239  36.649 -1884.410782 -1895.911139 -1907.173043 -1750.234925
101934  gdb_101935               NC(=O)C(CO)C1CN1       2.14569    1.322730    0.890440   4.2831   71.88 -0.2389  0.0305  0.2694  1302.8582  0.159273 -456.341191 -456.331522 -456.330577 -456.376469  35.237 -1761.870197 -1772.688452 -1783.356733 -1633.880324
101935  gdb_101936               NC(=O)C(CO)C1CO1       2.16728    1.327300    0.887680   3.3429   68.35 -0.2427  0.0312  0.2739  1285.0628  0.146485 -476.224929 -476.215329 -476.214385 -476.260217  34.517 -1701.185684 -1711.158685 -1721.234597 -1579.939650
101936  gdb_101937               NC(=O)C(CO)N1CC1       1.95489    1.604880    1.037520   1.9385   72.54 -0.2407  0.0268  0.2675  1188.3955  0.159577 -456.340650 -456.331439 -456.330494 -456.374979  34.282 -1761.530715 -1772.636369 -1783.304649 -1632.945335
101937  gdb_101938       [NH3+]CC(C1CC1)C([O-])=O       2.21877    1.299980    0.880720   5.9843   75.07 -0.2450  0.0287  0.2737  1332.0840  0.171567 -440.306474 -440.297217 -440.296273 -440.341040  34.406 -1888.689138 -1900.655108 -1911.917012 -1753.875105
101938  gdb_101939       [NH3+]CC(C1CN1)C([O-])=O       2.24024    1.306790    0.882850   5.7190   71.47 -0.2473  0.0203  0.2676  1304.0947  0.160372 -456.345771 -456.336661 -456.335717 -456.380257  33.425 -1764.744188 -1775.913221 -1786.582129 -1636.257328
101939  gdb_101940       [NH3+]CC(C1CO1)C([O-])=O       2.25148    1.310460    0.884190   4.6770   67.96 -0.2542  0.0215  0.2758  1284.5723  0.147659 -476.230022 -476.221004 -476.220060 -476.264571  32.624 -1704.381587 -1714.719798 -1724.795710 -1582.671824
101940  gdb_101941       [NH3+]CC(N1CC1)C([O-])=O       2.39222    0.710220    0.623910   2.3879   75.47 -0.2173  0.0267  0.2440  1837.5082  0.151864 -456.352558 -456.339077 -456.338133 -456.395734  41.693 -1769.003092 -1777.429283 -1788.098191 -1645.969285
101941  gdb_101942                CCC(C1CC1)C2CC2       1.91022    1.315600    0.848400   0.1919   92.53 -0.2647  0.0849  0.3496  1472.3581  0.228633 -352.333675 -352.323575 -352.322630 -352.368922  38.398 -2327.028648 -2342.910273 -2357.136530 -2160.034698
101942  gdb_101943                CCC(C1CC1)C1CO1       1.77548    1.432710    0.894070   1.7663   85.44 -0.2563  0.0819  0.3382  1396.7009  0.204739 -388.255952 -388.246012 -388.245068 -388.291539  36.642 -2141.923533 -2156.127827 -2169.168719 -1988.257874
101943  gdb_101944                CCC(C1CO1)C1CO1       2.32014    1.232210    0.940520   2.2643   78.17 -0.2624  0.0766  0.3390  1321.8959  0.181181 -424.176686 -424.167113 -424.166168 -424.212030  34.707 -1955.850172 -1968.507028 -1980.361301 -1815.146966
101944  gdb_101945                CCC(C1CO1)N1CC1       2.04988    1.363040    0.886120   1.8559   82.48 -0.2381  0.0807  0.3188  1365.3221  0.192811 -404.292438 -404.282735 -404.281791 -404.327456  35.676 -2016.214655 -2029.678488 -2042.126384 -1868.569317
101945  gdb_101946                COC(C1CC1)C2CC2       2.27121    1.255630    0.903750   1.1898   86.39 -0.2463  0.0901  0.3364  1386.7051  0.204894 -388.251601 -388.241776 -388.240832 -388.286651  36.622 -2139.193241 -2153.469698 -2166.510591 -1985.190610
101946  gdb_101947                COC(C1CC1)C1CN1       2.00750    1.386760    0.892140   1.5383   82.57 -0.2432  0.0680  0.3112  1363.7431  0.193394 -404.289823 -404.280028 -404.279084 -404.325114  35.796 -2014.573719 -2027.979821 -2040.427717 -1867.099691
101947  gdb_101948                COC(C1CC1)C1CO1       1.97603    1.426110    0.901510   1.5346   79.03 -0.2511  0.0795  0.3306  1339.0582  0.180523 -424.172010 -424.162251 -424.161307 -424.207492  35.099 -1952.915940 -1965.456079 -1977.310979 -1812.299330
101948  gdb_101949                COC(C1CN1)C1CN1       2.32032    1.274770    0.913890   3.5109   79.10 -0.2394  0.0707  0.3101  1328.8861  0.182698 -420.331441 -420.321898 -420.320953 -420.366441  34.570 -1892.085217 -1904.760271 -1916.614544 -1750.805958
101949  gdb_101950                COC(C1CN1)C1CO1       2.28368    1.296570    0.916770   3.5856   75.42 -0.2391  0.0689  0.3080  1309.5695  0.169865 -440.213489 -440.203986 -440.203042 -440.248599  33.875 -1830.340214 -1842.151816 -1853.413720 -1695.867545
101950  gdb_101951                COC(C1CO1)C1CO1       2.46921    1.349910    1.019760   1.9159   71.38 -0.2471  0.0806  0.3277  1210.5920  0.157143 -460.093325 -460.084039 -460.083095 -460.128105  32.998 -1767.207161 -1778.266380 -1788.935288 -1639.264979
101951  gdb_101952                C1CC1C(CO)C2CC2       2.01207    1.294220    0.852340   1.7617   85.31 -0.2507  0.0799  0.3306  1417.7769  0.205416 -388.257455 -388.247645 -388.246701 -388.292484  37.006 -2142.866679 -2157.152549 -2170.193441 -1988.850870
101952  gdb_101953                OCC(C1CC1)C1CO1       2.01260    1.338170    0.869120   1.0229   78.35 -0.2550  0.0831  0.3381  1357.6880  0.181454 -424.179727 -424.170134 -424.169189 -424.214747  35.259 -1957.758427 -1970.402733 -1982.257005 -1816.851908
101953  gdb_101954                OCC(C1CC1)N1CC1       2.13298    1.341290    0.887350   1.4248   82.41 -0.2350  0.0800  0.3151  1354.7898  0.193674 -404.293535 -404.283926 -404.282982 -404.328366  35.975 -2016.903032 -2030.425851 -2042.873747 -1869.140351
101954  gdb_101955                OCC(C1CN1)C1CO1       2.18611    1.251400    0.879460   3.6506   75.01 -0.2432  0.0626  0.3058  1340.9191  0.170107 -440.214486 -440.204889 -440.203945 -440.250151  34.380 -1830.965840 -1842.718457 -1853.980361 -1696.841439
101955  gdb_101956                OCC(C1CN1)N1CC1       1.98714    1.440580    0.946530   3.8005   79.08 -0.2453  0.0677  0.3130  1291.9711  0.182880 -420.334489 -420.325259 -420.324315 -420.368840  34.491 -1893.997865 -1906.869329 -1918.724229 -1752.311352
101956  gdb_101957                OCC(C1CO1)C1CO1       2.23137    1.257030    0.893160   1.0537   71.31 -0.2621  0.0626  0.3247  1309.6984  0.157620 -460.098342 -460.088988 -460.088044 -460.133189  33.531 -1770.355374 -1781.371922 -1792.040830 -1642.455234
101957  gdb_101958                OCC(C1CO1)N1CC1       2.74645    1.254950    1.092070   2.2325   75.13 -0.2241  0.0764  0.3005  1195.8917  0.170761 -440.213077 -440.204205 -440.203261 -440.247316  33.289 -1830.081680 -1842.289240 -1853.551144 -1695.062451
101958  gdb_101959               CCC(C=O)(C#C)C#C       1.55384    1.446660    1.338520   1.9325   81.13 -0.2549 -0.0394  0.2155  1174.7099  0.130641 -384.625963 -384.615640 -384.614696 -384.661250  36.910 -1747.627625 -1756.260267 -1765.743183 -1633.886599
101959  gdb_101960               CCC(C=O)(C#C)C#N       1.75801    1.517070    1.206980   2.6644   76.04 -0.2773 -0.0604  0.2169  1144.7727  0.120355 -400.729751 -400.719809 -400.718865 -400.764632  34.901 -1664.151358 -1672.133900 -1681.023820 -1556.532937
101960  gdb_101961               CCC(C=O)(C#N)C#N       1.59667    1.446520    1.350880   2.2320   70.66 -0.3038 -0.0817  0.2221  1127.0020  0.109733 -416.831421 -416.821734 -416.820790 -416.866496  32.970 -1579.346027 -1586.599403 -1594.896327 -1478.226716
101961  gdb_101962               CNC(C=O)(C#C)C#C       1.75721    1.455010    1.275900   2.3363   77.94 -0.2480 -0.0386  0.2094  1143.0772  0.119305 -400.657234 -400.646996 -400.646052 -400.692692  36.190 -1618.646288 -1626.443087 -1635.333007 -1511.389939
101962  gdb_101963               CNC(C=O)(C#C)C#N       1.77518    1.580120    1.233990   2.5895   72.90 -0.2507 -0.0623  0.1885  1107.8812  0.108737 -416.760872 -416.750998 -416.750053 -416.795666  34.378 -1535.075894 -1542.211927 -1550.508223 -1433.780254
101963  gdb_101964               CNC(C=O)(C#N)C#N       1.80279    1.455060    1.297350   3.9821   67.68 -0.2891 -0.0796  0.2096  1094.7931  0.098265 -432.862130 -432.852490 -432.851546 -432.897368  32.407 -1450.012029 -1456.405718 -1464.109646 -1355.372377
101964  gdb_101965               COC(C=O)(C#C)C#C       1.76014    1.518870    1.284100   2.7765   74.30 -0.2602 -0.0433  0.2169  1115.1680  0.106307 -420.533162 -420.523018 -420.522074 -420.568353  35.373 -1553.060930 -1560.028162 -1568.325086 -1452.374601
101965  gdb_101966               COC(C=O)(C#C)C#N       1.78798    1.439650    1.395230   3.9002   69.63 -0.2753 -0.0674  0.2079  1081.2651  0.095723 -436.633825 -436.623968 -436.623024 -436.668989  33.491 -1467.623697 -1473.881844 -1481.585772 -1373.297799
101966  gdb_101967               COC(C=O)(C#N)C#N       1.81281    1.525230    1.295500   3.9890   64.06 -0.3067 -0.0850  0.2218  1068.3726  0.085170 -452.735330 -452.725745 -452.724801 -452.770461  31.644 -1382.714826 -1388.254476 -1395.365408 -1294.745595
101967  gdb_101968               C#CC(CO)(C=O)C#C       1.58911    1.469710    1.341300   2.4666   74.06 -0.2569 -0.0462  0.2107  1124.2075  0.107323 -420.546181 -420.536159 -420.535214 -420.581284  35.444 -1561.230469 -1568.274258 -1576.570554 -1460.488919
101968  gdb_101969               OCC(C=O)(C#C)C#N       1.84370    1.504410    1.231330   4.1184   69.08 -0.2813 -0.0731  0.2083  1090.7662  0.097486 -436.652647 -436.643236 -436.642292 -436.687034  33.000 -1479.434671 -1485.972687 -1493.676615 -1384.621199
101969  gdb_101970             C(C(C=O)(C#N)C#N)O       1.61818    1.476150    1.357780   2.3030   63.76 -0.3017 -0.0880  0.2137  1077.9531  0.086276 -452.749938 -452.740505 -452.739561 -452.784921  31.608 -1391.881478 -1397.516509 -1404.627441 -1303.819375
101970  gdb_101971               CCC(C=O)(C=O)C#C       1.77376    1.566450    1.145150   2.0625   76.42 -0.2559 -0.0609  0.1950  1160.8999  0.130777 -421.803688 -421.793485 -421.792541 -421.838899  35.785 -1722.475809 -1731.183124 -1740.666040 -1608.431069
101971  gdb_101972               CCC(C=O)(C=O)C#N       1.77705    1.516690    1.175130   3.2196   70.70 -0.2806 -0.0829  0.1977  1143.2363  0.120210 -437.910123 -437.900130 -437.899186 -437.945761  33.782 -1640.660559 -1648.610470 -1657.500390 -1533.261138
101972  gdb_101973               CNC(C=O)(C=O)C#C       1.78130    1.472090    1.290240   2.0449   72.70 -0.2355 -0.0507  0.1849  1121.4154  0.119167 -437.839056 -437.828807 -437.827863 -437.874704  35.275 -1596.065376 -1603.854646 -1612.744566 -1488.672231
101973  gdb_101974               CNC(C=O)(C=O)C#N       1.58940    1.574220    1.316470   3.0516   67.72 -0.2651 -0.0867  0.1785  1108.4304  0.108889 -453.946223 -453.936422 -453.935478 -453.981481  33.115 -1514.709462 -1521.890675 -1530.187599 -1413.448962
101974  gdb_101975               COC(C=O)(C=O)C#C       1.81645    1.471770    1.314050   1.8295   69.53 -0.2464 -0.0581  0.1883  1097.9547  0.106220 -457.711053 -457.700891 -457.699947 -457.746900  34.360 -1528.013280 -1534.968590 -1543.265514 -1427.482574
101975  gdb_101976               COC(C=O)(C=O)C#N       1.88582    1.546060    1.235260   2.3523   64.12 -0.2757 -0.0831  0.1926  1078.4321  0.095863 -473.817487 -473.807717 -473.806773 -473.852666  32.422 -1446.197402 -1452.509515 -1460.213443 -1351.624893
101976  gdb_101977               C#CC(CO)(C=O)C=O       1.73197    1.491320    1.221000   4.1677   68.42 -0.2524 -0.0607  0.1917  1122.9989  0.106836 -457.720953 -457.710663 -457.709719 -457.757283  34.667 -1534.225620 -1541.100608 -1549.397532 -1433.998000
101977  gdb_101978             C(C(C=O)(C=O)C#N)O       1.99896    1.419110    1.183440   3.9175   63.95 -0.2899 -0.0997  0.1901  1094.6867  0.097131 -473.829238 -473.819676 -473.818732 -473.864730  32.070 -1453.571260 -1460.013895 -1467.717823 -1359.195162
101978  gdb_101979               CCC(C=O)(C=O)C=O       1.68808    1.478160    1.250800   1.5336   69.79 -0.2608 -0.0588  0.2019  1147.4673  0.130880 -458.983522 -458.973289 -458.972345 -459.019432  34.558 -1698.647410 -1707.335272 -1716.818188 -1584.785275
101979  gdb_101980               CNC(C=O)(C=O)C=O       1.99284    1.409510    1.250860   3.2071   67.82 -0.2463 -0.0731  0.1732  1112.0323  0.119272 -475.019378 -475.009299 -475.008354 -475.054789  34.053 -1572.543202 -1580.438520 -1589.327812 -1464.745313
101980  gdb_101981               COC(C=O)(C=O)C=O       1.88630    1.596890    1.177640   0.1097   65.22 -0.2564 -0.0713  0.1850  1094.3115  0.106634 -494.894425 -494.884502 -494.883558 -494.929950  33.111 -1506.405008 -1513.509665 -1521.806589 -1405.416220
101981  gdb_101982             C(C(C=O)(C=O)C=O)O       1.87281    1.464910    1.217490   1.0997   63.09 -0.2720 -0.0821  0.1899  1097.4467  0.108198 -494.907291 -494.897675 -494.896731 -494.942683  32.448 -1514.478539 -1521.775841 -1530.072765 -1413.406292
101982  gdb_101983                CC(C)N=C(C=O)NC       2.10775    1.032650    0.816630   0.5381   87.02 -0.2209 -0.0665  0.1544  1527.8749  0.179232 -420.423361 -420.412056 -420.411112 -420.461363  39.007 -1949.765844 -1961.335228 -1973.190128 -1810.370368
101983  gdb_101984                CNC(=NC1CC1)C=O       2.46160    1.023240    0.770490   0.7100   87.25 -0.2096 -0.0654  0.1442  1499.2895  0.157331 -419.199906 -419.189856 -419.188911 -419.235972  35.215 -1809.888441 -1820.468242 -1831.136523 -1682.649068
101984  gdb_101985                 CNC(=NCC#C)C=O       2.30509    1.126780    0.856090   0.6680   79.78 -0.2288 -0.0727  0.1561  1372.6264  0.132602 -417.972519 -417.962093 -417.961149 -418.009162  35.593 -1667.543672 -1676.110424 -1685.593340 -1554.037334
101985  gdb_101986                 CNC(=NCC#N)C=O       2.31781    1.122930    0.851340   3.9795   74.99 -0.2455 -0.0876  0.1579  1351.8991  0.122349 -434.079831 -434.069820 -434.068876 -434.116169  33.457 -1586.278746 -1594.216735 -1603.106655 -1478.958392
101986  gdb_101987                 CNC(=NCC=O)C=O       2.56920    0.853810    0.659000   2.8735   76.77 -0.2315 -0.0810  0.1505  1627.4464  0.132051 -455.153691 -455.143149 -455.142205 -455.191540  34.645 -1644.554879 -1653.048214 -1662.531130 -1531.549294
101987  gdb_101988                 CCC(C=O)C#CC#C       3.32374    0.704380    0.598540   2.1908   93.48 -0.2457 -0.0437  0.2020  1805.8077  0.131826 -384.648814 -384.638513 -384.637569 -384.685204  35.785 -1761.966833 -1770.613280 -1780.096196 -1648.917949
101988  gdb_101989                 CCC(C=O)C#CC#N       3.34462    0.699710    0.595780   4.1003   85.85 -0.2732 -0.0645  0.2087  1776.0985  0.121678 -400.747973 -400.738061 -400.737116 -400.784259  33.481 -1675.585827 -1683.587194 -1692.476487 -1568.849056
101989  gdb_101990                 CNC(C=O)C#CC#C       3.64157    0.718380    0.629430   1.3093   89.96 -0.2325 -0.0476  0.1850  1728.4247  0.120681 -400.682073 -400.672013 -400.671069 -400.717846  34.940 -1634.232984 -1642.141480 -1651.031400 -1527.174301
101990  gdb_101991                 CNC(C=O)C#CC#N       3.59908    0.714860    0.624840   4.3636   82.12 -0.2500 -0.0684  0.1816  1702.4319  0.110510 -416.780753 -416.771072 -416.770128 -416.816434  32.670 -1547.551401 -1554.808542 -1563.105466 -1446.812361
101991  gdb_101992                 COC(C=O)C#CC#C       2.25668    0.892210    0.660990   2.7278   85.79 -0.2509 -0.0538  0.1970  1618.5870  0.107801 -420.556701 -420.546651 -420.545707 -420.592941  34.046 -1567.831864 -1574.858082 -1583.155006 -1467.803792
101992  gdb_101993                 COC(C=O)C#CC#N       2.22698    0.899070    0.661680   4.3909   77.93 -0.2773 -0.0738  0.2035  1585.4125  0.097469 -436.654592 -436.644869 -436.643925 -436.690988  31.855 -1480.655176 -1486.997410 -1494.701338 -1387.102369
101993  gdb_101994                 OCC(C=O)C#CC#C       3.29337    0.713900    0.604140   2.4682   86.16 -0.2469 -0.0457  0.2012  1735.7560  0.108546 -420.569232 -420.559254 -420.558309 -420.605250  34.364 -1575.695179 -1582.766578 -1591.062875 -1475.527800
101994  gdb_101995                 OCC(C=O)C#CC#N       3.30173    0.710130    0.601730   3.7415   78.84 -0.2727 -0.0678  0.2049  1705.9565  0.098326 -436.667787 -436.658182 -436.657238 -436.703708  32.116 -1488.935157 -1495.351437 -1503.055365 -1395.084284
101995  gdb_101996                 CCC(C=O)C#CC=O       3.18691    0.676020    0.579440   2.8370   82.91 -0.2664 -0.0708  0.1956  1849.8617  0.131749 -421.814041 -421.803500 -421.802556 -421.852091  34.510 -1728.972410 -1737.467627 -1746.950543 -1616.709168
101996  gdb_101997                 CNC(C=O)C#CC=O       3.54112    0.693130    0.607800   2.7170   79.39 -0.2422 -0.0740  0.1683  1769.2968  0.120640 -437.847789 -437.837539 -437.836594 -437.884768  33.677 -1601.545413 -1609.334054 -1618.223347 -1494.987482
101997  gdb_101998                 COC(C=O)C#CC=O       3.03556    0.728750    0.605780   3.8882   76.51 -0.2627 -0.0807  0.1820  1745.5612  0.107492 -457.719963 -457.709627 -457.708682 -457.757728  32.977 -1533.604386 -1540.450509 -1548.746805 -1434.277241
101998  gdb_101999                 OCC(C=O)C#CC=O       3.17521    0.683890    0.584060   1.8468   75.90 -0.2660 -0.0747  0.1913  1780.1661  0.108403 -457.734187 -457.723945 -457.723001 -457.771961  33.150 -1542.530074 -1549.435183 -1557.732107 -1443.208577
101999  gdb_102000               CCC(C=O)C(=O)C#C       2.25984    1.032240    0.932000   2.8249   77.91 -0.2542 -0.0756  0.1786  1360.6843  0.131426 -421.813528 -421.803233 -421.802289 -421.850720  35.047 -1728.650498 -1737.300082 -1746.782998 -1615.848853
102000  gdb_102001               CCN(C=N)C(=N)C#N       2.40970    1.339400    0.923680   1.5482   80.08 -0.2522 -0.0669  0.1853  1243.8177  0.136078 -414.206023 -414.196511 -414.195567 -414.241265  33.413 -1653.194423 -1662.334092 -1671.817008 -1538.448755
102001  gdb_102002               CCN(C=N)C(=O)C#C       2.40762    1.338250    0.918970   2.1403   80.59 -0.2553 -0.0544  0.2010  1252.6223  0.134425 -418.004193 -417.994579 -417.993634 -418.039071  34.262 -1687.419392 -1696.495682 -1705.977970 -1572.805500
102002  gdb_102003               CCN(C=N)C(=O)C#N       2.48691    1.365080    0.950790   6.2677   74.29 -0.2762 -0.0699  0.2063  1215.3027  0.123225 -434.095941 -434.086454 -434.085510 -434.131090  32.624 -1596.387916 -1604.654720 -1613.544640 -1488.321454
102003  gdb_102004               CCN(C=O)C(=N)C#C       2.44989    1.366390    0.942190   1.2878   79.96 -0.2545 -0.0466  0.2080  1240.7241  0.134208 -417.999271 -417.989684 -417.988740 -418.034218  34.204 -1684.330792 -1693.424025 -1702.906941 -1569.760199
102004  gdb_102005               CCN(C=O)C(=N)C#N       2.48845    1.369060    0.949440   5.0287   74.57 -0.2787 -0.0712  0.2075  1213.0978  0.123696 -434.100848 -434.091581 -434.090637 -434.135595  32.316 -1599.467103 -1607.871958 -1616.761878 -1491.148382
102005  gdb_102006               CCN(C=O)C(=O)C#C       2.44766    1.376780    0.947860   1.9976   74.90 -0.2668 -0.0612  0.2057  1220.9052  0.121528 -437.895533 -437.885958 -437.885014 -437.930521  33.443 -1631.505202 -1639.717413 -1648.607333 -1523.697901
102006  gdb_102007               CCN(C=O)C(=O)C#N       2.48735    1.376990    0.953890   5.9772   69.49 -0.2927 -0.0871  0.2056  1195.0501  0.110968 -453.994739 -453.985468 -453.984524 -454.029583  31.625 -1545.153689 -1552.667482 -1560.964406 -1443.633400
102007  gdb_102008               CNC(C=O)C(=O)C#C       2.09612    1.243590    0.974660   2.0471   73.77 -0.2335 -0.0735  0.1600  1261.9272  0.120198 -437.849804 -437.839702 -437.838758 -437.886810  34.225 -1602.809843 -1610.691356 -1619.581276 -1496.268855
102008  gdb_102009               COC(C=O)C(=O)C#C       2.15691    1.378630    0.956850   2.2893   70.38 -0.2572 -0.0753  0.1819  1218.1970  0.107148 -457.723918 -457.713960 -457.713016 -457.759712  33.503 -1536.086184 -1543.169505 -1551.466429 -1435.522219
102009  gdb_102010               OCC(C=O)C(=O)C#C       2.45705    1.147650    0.937330   2.7351   68.86 -0.2558 -0.0662  0.1895  1257.5988  0.107679 -457.733083 -457.723020 -457.722076 -457.769323  33.824 -1541.837304 -1548.854737 -1557.151661 -1441.553208
102010  gdb_102011               CCN(C=N)C(=N)C=O       2.23909    1.350530    0.934100   4.6112   78.74 -0.2426 -0.0577  0.1849  1272.6533  0.146831 -435.278069 -435.268468 -435.267523 -435.313237  33.962 -1710.332255 -1720.304628 -1730.379913 -1588.906754
102011  gdb_102012               CCN(C=N)C(=O)C=O       2.23721    1.443510    0.931330   0.7250   74.07 -0.2605 -0.0909  0.1696  1226.6574  0.134567 -455.177767 -455.168204 -455.167260 -455.212907  33.235 -1659.662786 -1668.770452 -1678.253368 -1544.957278
102012  gdb_102013               CCN(C=O)C(=N)C=O       2.26060    1.347960    0.931290   4.0833   73.34 -0.2645 -0.0730  0.1914  1255.8840  0.134504 -455.178637 -455.169167 -455.168223 -455.213789  32.952 -1660.208719 -1669.374743 -1678.857659 -1545.510741
102013  gdb_102014               CCN(C=O)C(=O)C=O       2.10593    1.527090    0.942960   3.8761   68.46 -0.2542 -0.0965  0.1577  1201.5784  0.121252 -475.062787 -475.053164 -475.052220 -475.098462  32.625 -1599.782740 -1607.964202 -1616.854122 -1492.150514
102014  gdb_102015       C[NH2+][C-](C=O)C(=O)C=O       2.01773    1.470200    0.914460   8.4062   75.08 -0.2123 -0.0852  0.1271  1234.3429  0.122104 -475.005966 -474.996597 -474.995652 -475.040588  32.406 -1564.127051 -1572.467901 -1581.357193 -1455.834058
102015  gdb_102016               COC(C=O)C(=O)C=O       1.96441    1.446420    0.964210   2.6796   64.45 -0.2530 -0.1087  0.1443  1207.0856  0.106952 -494.895386 -494.885242 -494.884298 -494.932378  32.716 -1507.008044 -1513.974022 -1522.270946 -1406.939811
102016  gdb_102017                CCC(=O)C(CO)C=O       2.45975    1.036320    0.806190   2.0112   73.54 -0.2520 -0.0468  0.2052  1455.1664  0.154999 -460.187131 -460.176372 -460.175428 -460.224030  36.646 -1826.071270 -1836.206168 -1846.875076 -1699.458779
102017  gdb_102018                CCC(=O)C(NC)C=O       1.94128    1.232540    0.857100   1.8908   77.23 -0.2337 -0.0435  0.1902  1425.2892  0.167237 -440.304092 -440.293226 -440.292282 -440.341163  37.176 -1887.194412 -1898.150719 -1909.412623 -1753.952288
102018  gdb_102019                CCC(=O)C(OC)C=O       2.54086    1.034580    0.853350   2.2117   74.16 -0.2419 -0.0431  0.1988  1430.7826  0.154335 -460.177667 -460.166995 -460.166051 -460.214436  36.296 -1820.132525 -1830.322016 -1840.990924 -1693.438458
102019  gdb_102020                CCC(C=O)C(=N)OC       2.49108    0.961940    0.839540   3.8979   77.99 -0.2440 -0.0222  0.2218  1491.3158  0.167983 -440.300558 -440.289840 -440.288896 -440.338358  36.695 -1884.976795 -1896.025974 -1907.287878 -1752.192126
102020  gdb_102021                CCC(C=O)C(=O)CC       2.38187    1.022330    0.803060   1.7166   80.67 -0.2501 -0.0512  0.1988  1522.9171  0.178338 -424.266102 -424.255059 -424.254115 -424.303406  37.986 -2011.959516 -2023.693935 -2035.548835 -1872.486228
102021  gdb_102022                CCC(C=O)C(=O)CO       2.39545    1.017160    0.807680   3.1561   73.66 -0.2668 -0.0632  0.2035  1462.8842  0.155013 -460.187969 -460.177334 -460.176390 -460.225376  36.289 -1826.597123 -1836.809832 -1847.478740 -1700.303406
102022  gdb_102023                CCC(C=O)C(=O)NC       2.40779    1.105480    0.801560   1.2764   78.15 -0.2510 -0.0446  0.2065  1468.8075  0.168272 -440.335012 -440.324225 -440.323281 -440.372021  36.891 -1906.596990 -1917.602871 -1928.864775 -1773.315961
102023  gdb_102024                CCC(C=O)C(=O)OC       2.49229    1.093420    0.793570   1.5122   73.65 -0.2546 -0.0274  0.2272  1452.8637  0.155581 -460.207913 -460.197220 -460.196276 -460.245460  35.848 -1839.112162 -1849.288476 -1859.957384 -1712.906297
102024  gdb_102025                CCC(=O)N(CC)C=N       2.08494    1.296220    0.861300   3.0436   82.86 -0.2473 -0.0129  0.2344  1411.3914  0.181328 -420.449300 -420.438858 -420.437914 -420.485304  37.186 -1966.042800 -1978.153724 -1990.008624 -1825.393561
102025  gdb_102026                CCN(C=N)C(=O)CO       2.61032    1.108750    0.830130   2.1490   76.09 -0.2596 -0.0259  0.2337  1385.7686  0.158592 -456.376728 -456.366912 -456.365968 -456.411709  35.251 -1784.169984 -1794.895996 -1805.564904 -1655.993741
102026  gdb_102027                CCN(C=N)C(=O)NC       2.14239    1.351120    0.893830   2.9541   80.36 -0.2392  0.0007  0.2399  1352.4940  0.170797 -436.518306 -436.507998 -436.507054 -436.554462  36.076 -1860.740515 -1872.046345 -1883.308249 -1726.564031
102027  gdb_102028                CCN(C=N)C(=O)OC       2.54756    1.215170    0.877900   1.7670   76.40 -0.2473  0.0019  0.2492  1343.6233  0.158670 -456.393326 -456.383218 -456.382274 -456.428987  35.078 -1794.585379 -1805.128157 -1815.797065 -1666.835841
102028  gdb_102029                CCC(=N)N(CC)C=O       2.11467    1.277530    0.857620   1.1427   82.49 -0.2496 -0.0132  0.2364  1411.3625  0.181867 -420.448030 -420.437865 -420.436921 -420.483550  36.817 -1965.245864 -1977.530608 -1989.385508 -1824.292910
102029  gdb_102030                CCN(C=O)C(=N)CO       2.16678    1.277220    0.861570   2.0630   75.17 -0.2535 -0.0177  0.2358  1351.8250  0.158677 -456.371462 -456.361615 -456.360671 -456.406594  35.381 -1780.865522 -1791.572080 -1802.240989 -1652.784032
102030  gdb_102031                CCN(C=O)C(=N)OC       2.21931    1.352900    0.902360   2.0351   75.98 -0.2478 -0.0049  0.2429  1322.4567  0.157641 -456.370586 -456.360429 -456.359484 -456.406988  35.303 -1780.315824 -1790.827855 -1801.496135 -1653.031271
102031  gdb_102032                CCC(=O)N(CC)C=O       2.09940    1.302470    0.866520   1.9179   77.76 -0.2636 -0.0290  0.2346  1386.3189  0.168906 -440.351014 -440.340749 -440.339805 -440.386719  36.246 -1916.638389 -1927.971829 -1939.233733 -1782.539088
102032  gdb_102033                CCN(C=O)C(=O)CN       2.12124    1.298380    0.867590   3.2092   74.06 -0.2445 -0.0329  0.2116  1355.4290  0.158242 -456.393261 -456.383034 -456.382089 -456.429081  35.742 -1794.544591 -1805.012696 -1815.680976 -1666.894827
102033  gdb_102034                CCN(C=O)C(=O)CO       2.13184    1.321330    0.875980   4.2846   70.76 -0.2656 -0.0430  0.2225  1319.6094  0.145682 -476.273876 -476.264091 -476.263147 -476.308962  34.564 -1731.900367 -1741.757279 -1751.833191 -1610.527576
102034  gdb_102035                CCN(C=O)C(=O)NC       2.15559    1.353880    0.896460   1.1811   75.29 -0.2521 -0.0147  0.2375  1330.9822  0.158548 -456.418808 -456.408673 -456.407729 -456.454755  35.116 -1810.575563 -1821.101399 -1831.770307 -1683.005493
102035  gdb_102036                CCN(C=O)C(=O)OC       2.14756    1.401460    0.913120   1.6273   71.28 -0.2642 -0.0166  0.2476  1296.2932  0.145622 -476.282744 -476.272645 -476.271701 -476.318691  34.300 -1737.465117 -1747.124991 -1757.200903 -1616.632611
102036  gdb_102037                CNC(=O)C(CO)C=O       2.50716    1.117930    0.805140   0.8351   70.67 -0.2495 -0.0401  0.2094  1400.3720  0.144947 -476.257020 -476.246499 -476.245555 -476.293723  35.553 -1721.323075 -1730.718140 -1740.794052 -1600.964967
102037  gdb_102038                CNC(=O)C(OC)C=O       2.54749    1.087280    0.868330   3.2057   71.32 -0.2409 -0.0314  0.2095  1379.9139  0.144446 -476.248011 -476.237494 -476.236550 -476.284623  35.285 -1715.669847 -1725.067422 -1735.143334 -1595.254635
102038  gdb_102039                CNC(C=O)C(=N)OC       2.63920    1.071170    0.829330   3.7313   74.49 -0.2228 -0.0175  0.2054  1420.5697  0.156957 -456.335470 -456.325044 -456.324099 -456.371915  35.786 -1758.280218 -1768.623449 -1779.291729 -1631.022648
102039  gdb_102040                CNC(C=O)C(=O)CO       2.09843    1.124990    0.875540   2.5706   70.67 -0.2436 -0.0563  0.1873  1370.6738  0.144177 -476.226875 -476.216729 -476.215785 -476.262845  35.191 -1702.406817 -1712.037197 -1722.113109 -1581.588744
102040  gdb_102041                CNC(C=O)C(=O)NC       2.04895    1.176000    0.911110   2.9580   74.96 -0.2351 -0.0346  0.2006  1372.5232  0.157657 -456.377004 -456.366584 -456.365640 -456.413423  35.633 -1784.343177 -1794.690173 -1805.359081 -1657.069291
102041  gdb_102042                CNC(C=O)C(=O)OC       2.88497    1.013420    0.871360   2.7824   70.75 -0.2224 -0.0413  0.1811  1393.3942  0.144277 -476.243336 -476.232784 -476.231840 -476.280098  35.236 -1712.736242 -1722.111854 -1732.187766 -1592.415157
102042  gdb_102043                COC(=N)C(CO)C=O       2.51750    0.979850    0.842800   2.3767   70.79 -0.2580 -0.0351  0.2230  1427.0161  0.144741 -476.222109 -476.211706 -476.210761 -476.258958  35.309 -1699.416109 -1708.885220 -1718.960504 -1579.149616
102043  gdb_102044                COC(=O)C(CO)C=O       2.46706    1.112810    0.808540   2.0918   66.53 -0.2548 -0.0262  0.2286  1383.5942  0.132172 -496.127518 -496.117063 -496.116119 -496.165712  34.536 -1652.330343 -1660.878271 -1670.361187 -1539.645415
102044  gdb_102045                COC(C=O)C(=N)OC       2.07808    1.275340    0.863190   4.9477   71.22 -0.2414 -0.0189  0.2225  1353.5307  0.143895 -476.207568 -476.197103 -476.196159 -476.244558  35.168 -1690.291500 -1699.721706 -1709.797618 -1570.113487
102045  gdb_102046                COC(C=O)C(=O)CO       2.60842    1.043580    0.847550   2.7890   67.19 -0.2560 -0.0547  0.2012  1369.0344  0.131098 -496.099431 -496.089247 -496.088302 -496.135550  34.605 -1634.705498 -1643.423481 -1652.905769 -1520.718488
102046  gdb_102047                COC(C=O)C(=O)OC       1.78764    1.452460    0.959760   2.3328   66.63 -0.2529 -0.0355  0.2174  1277.9157  0.131456 -496.114642 -496.104034 -496.103090 -496.152893  34.323 -1644.250538 -1652.702456 -1662.185372 -1531.601377
102047  gdb_102048                OCC(C=O)C(=O)CO       2.48953    1.042310    0.809550   3.8485   66.52 -0.2666 -0.0568  0.2098  1391.2587  0.131644 -496.108830 -496.098507 -496.097563 -496.145416  34.983 -1640.603455 -1649.234214 -1658.717130 -1526.909492
102048  gdb_102049               CC(C)(C)C(CO)C=O       1.90071    1.321690    0.971350   3.8699   82.13 -0.2401 -0.0163  0.2237  1346.4507  0.201715 -425.434864 -425.423619 -425.422675 -425.470911  41.199 -2117.516570 -2130.901337 -2143.942229 -1963.883542
102049  gdb_102050               CC(C)(O)C(CO)C=O       2.29742    1.191510    0.968470   4.0733   74.70 -0.2499 -0.0313  0.2186  1309.3006  0.178555 -461.371174 -461.360440 -461.359495 -461.406658  39.489 -1941.217289 -1953.144980 -1964.999253 -1800.345911
102050  gdb_102051               CCC(C=O)C(C)(C)C       1.90101    1.253690    0.948810   2.7203   89.16 -0.2417 -0.0183  0.2235  1423.3587  0.224596 -389.514458 -389.502702 -389.501757 -389.551700  42.750 -2303.795755 -2318.637597 -2332.863854 -2137.797661
102051  gdb_102052               CCC(C=O)C(C)(C)O       1.84175    1.318950    0.961110   1.4970   82.49 -0.2466 -0.0262  0.2204  1369.9862  0.201084 -425.445952 -425.434508 -425.433564 -425.482876  41.495 -2124.474390 -2137.734283 -2150.775175 -1971.391687
102052  gdb_102053               CCN(C=O)C(C)(C)C       2.09147    1.286410    1.018260   3.9974   86.52 -0.2351  0.0344  0.2695  1341.4020  0.215158 -405.582660 -405.571708 -405.570764 -405.618106  41.119 -2197.988952 -2212.446132 -2226.080020 -2037.241226
102053  gdb_102054               COC(C=O)C(C)(C)C       1.80190    1.452560    1.014730   1.9015   82.62 -0.2422 -0.0317  0.2105  1321.8174  0.200775 -425.432759 -425.421362 -425.420418 -425.469087  41.051 -2116.195664 -2129.485049 -2142.525942 -1962.738965
102054  gdb_102055               COC(C=O)C(C)(C)O       2.17950    1.317820    1.034280   2.6671   75.60 -0.2350 -0.0214  0.2135  1268.0246  0.177061 -461.362133 -461.350895 -461.349951 -461.398274  39.970 -1935.543980 -1947.155407 -1959.010307 -1795.084876
102055  gdb_102056                CCN(C=O)C(=NC)C       1.87571    1.445320    0.876560   1.7480   84.96 -0.2394 -0.0138  0.2256  1378.8283  0.180372 -420.440573 -420.429834 -420.428890 -420.477040  37.728 -1960.566529 -1972.491083 -1984.345983 -1820.207826
102056  gdb_102057                CCN(C=O)C(=NC)N       1.91200    1.467650    0.896080   0.9224   80.89 -0.2240 -0.0070  0.2170  1339.7812  0.170070 -436.507205 -436.496980 -436.496036 -436.542471  36.908 -1853.774538 -1865.132451 -1876.394355 -1719.039570
102057  gdb_102058                CC(C#C)C(CO)C=O       2.19115    1.214770    0.823920   3.0087   77.88 -0.2489 -0.0226  0.2263  1378.8512  0.154734 -422.992605 -422.981760 -422.980816 -423.029420  37.828 -1840.680307 -1850.761867 -1861.430775 -1714.271129
102058  gdb_102059                CC(C#N)C(CO)C=O       2.20469    1.209410    0.823070   4.9954   72.88 -0.2623 -0.0373  0.2250  1357.4041  0.144602 -439.098562 -439.088128 -439.087183 -439.135086  35.710 -1758.565107 -1768.015393 -1778.090677 -1638.350698
102059  gdb_102060                CCC(C=O)C(C)C#C       2.15280    1.201190    0.822540   2.8132   85.36 -0.2450 -0.0200  0.2250  1436.8231  0.178218 -387.072376 -387.061337 -387.060392 -387.109207  39.109 -2027.070561 -2038.808116 -2050.662389 -1887.556485
102060  gdb_102061                CCC(C=O)C(C)C#N       2.18468    1.189200    0.820500   5.2996   80.13 -0.2596 -0.0362  0.2234  1416.2912  0.167841 -403.179131 -403.168390 -403.167445 -403.215972  37.120 -1945.456113 -1956.491486 -1967.752762 -1812.325686
102061  gdb_102062                CCC(C=O)C(O)C#C       2.14154    1.211950    0.826810   1.5297   78.39 -0.2492 -0.0282  0.2210  1392.5736  0.154643 -422.995709 -422.984930 -422.983986 -423.032271  37.821 -1842.628095 -1852.751070 -1863.419978 -1716.060157
102062  gdb_102063                CCC(C=O)C(O)C#N       2.17169    1.200600    0.825130   4.0198   73.28 -0.2653 -0.0458  0.2195  1371.8469  0.144271 -439.099577 -439.089151 -439.088207 -439.136030  35.815 -1759.202029 -1768.657334 -1778.733246 -1638.943066
102063  gdb_102064                CCN(C=O)C(C)C#C       2.03365    1.217230    1.068430   3.7400   82.37 -0.2451  0.0240  0.2692  1299.2910  0.168029 -403.137890 -403.127350 -403.126405 -403.173900  37.673 -1919.577014 -1930.738516 -1941.999793 -1785.925127
102064  gdb_102065                CCN(C=O)C(C)C#N       2.10066    1.214850    1.073170   6.1721   77.27 -0.2647  0.0071  0.2719  1269.9506  0.157669 -419.244908 -419.234712 -419.233767 -419.280707  35.665 -1838.127601 -1848.615786 -1859.284067 -1710.720683
102065  gdb_102066                CNC(C=O)C(C)C#N       2.21060    1.201710    0.852400   3.3267   77.03 -0.2429 -0.0441  0.1988  1367.7753  0.157161 -419.219910 -419.209477 -419.208533 -419.256441  36.037 -1822.441131 -1832.780597 -1843.449505 -1695.493550
102066  gdb_102067                CNC(C=O)C(O)C#N       2.35227    1.214620    0.958930   2.7946   69.81 -0.2630 -0.0544  0.2086  1243.5822  0.134211 -455.145450 -455.135772 -455.134827 -455.180494  33.810 -1639.383578 -1648.419080 -1657.901368 -1524.617829
102067  gdb_102068                COC(C=O)C(C)C#C       2.12467    1.292270    0.856070   1.8544   78.77 -0.2427 -0.0320  0.2107  1356.7843  0.154237 -422.987446 -422.976569 -422.975625 -423.024247  37.558 -1837.442988 -1847.504468 -1858.173376 -1711.025025
102068  gdb_102069                COC(C=O)C(C)C#N       2.14410    1.281980    0.854130   4.6652   73.61 -0.2576 -0.0479  0.2097  1336.4580  0.143927 -439.093446 -439.082904 -439.081960 -439.130245  35.534 -1755.354771 -1764.737286 -1774.813198 -1635.312927
102069  gdb_102070                COC(C=O)C(O)C#C       2.00004    1.316990    0.993410   3.9729   71.09 -0.2533 -0.0381  0.2152  1245.1411  0.130986 -458.910426 -458.900057 -458.899113 -458.946530  35.835 -1652.779012 -1661.381533 -1670.864449 -1539.038614
102070  gdb_102071                COC(C=O)C(O)C#N       2.00941    1.332920    1.003610   3.7786   66.03 -0.2750 -0.0541  0.2208  1213.7879  0.120674 -475.016637 -475.006648 -475.005704 -475.052487  33.749 -1570.823199 -1578.774993 -1587.664913 -1463.300787
102071  gdb_102072                OCC(C=O)C(O)C#C       2.18187    1.224810    0.828250   2.4580   70.98 -0.2514 -0.0293  0.2221  1335.2787  0.131198 -458.915314 -458.904748 -458.903804 -458.951803  36.552 -1655.846276 -1664.325178 -1673.808094 -1542.347469
102072  gdb_102073                OCC(C=O)C(O)C#N       2.28662    1.193610    0.875570   4.8059   65.61 -0.2659 -0.0423  0.2236  1286.1333  0.121041 -475.020446 -475.010329 -475.009385 -475.056323  34.470 -1573.213381 -1581.084854 -1589.974774 -1465.707912
102073  gdb_102074                CC(C=O)C(CO)C=O       2.42874    1.123840    0.809900   5.4451   73.26 -0.2416 -0.0337  0.2079  1388.6650  0.154924 -460.171453 -460.160845 -460.159900 -460.208055  36.494 -1816.233184 -1826.462836 -1837.131116 -1689.434323
102074  gdb_102075                CCC(C=O)C(C)C=O       2.12916    1.150930    0.802170   4.2620   80.18 -0.2497 -0.0350  0.2147  1460.4788  0.177855 -424.249076 -424.237837 -424.236893 -424.287663  38.096 -2001.275548 -2012.886975 -2024.741875 -1862.607354
102075  gdb_102076                CCC(C=O)C(O)C=O       2.18669    1.152250    0.837010   2.4747   72.97 -0.2595 -0.0406  0.2189  1396.4642  0.155481 -460.180534 -460.170265 -460.169321 -460.216726  35.822 -1821.931593 -1832.373971 -1843.042879 -1694.875454
102076  gdb_102077                CCC(C=O)N(C)C=O       2.06779    1.148290    0.893820   1.7011   77.44 -0.2485 -0.0430  0.2054  1375.1609  0.167823 -440.319939 -440.309294 -440.308350 -440.356659  36.486 -1897.138547 -1908.233534 -1919.495438 -1763.676168
102077  gdb_102078                CCN(C=O)C(C)C=O       2.34820    1.177330    0.978280   5.5660   77.55 -0.2424 -0.0150  0.2274  1309.1525  0.168197 -440.322159 -440.311875 -440.310931 -440.357739  36.337 -1898.531617 -1909.853134 -1921.115038 -1764.353878
102078  gdb_102079                CN(C=O)C(CO)C=O       1.88005    1.305550    1.146790   5.1507   70.15 -0.2470 -0.0402  0.2069  1207.7785  0.144680 -476.237161 -476.226907 -476.225962 -476.273227  34.967 -1708.861374 -1718.423984 -1728.499268 -1588.103542
102079  gdb_102080                CNC(C=O)C(O)C=O       2.51309    1.161210    0.913090   2.8958   70.57 -0.2302 -0.0427  0.1875  1291.9937  0.144120 -476.220383 -476.210263 -476.209319 -476.256044  35.043 -1698.333028 -1707.979724 -1718.055636 -1577.321055
102080  gdb_102081                COC(C=O)C(C)C=O       2.04622    1.400710    0.888780   3.8170   73.61 -0.2390 -0.0378  0.2013  1310.4465  0.154259 -460.165547 -460.154877 -460.153933 -460.201901  36.301 -1812.527116 -1822.717862 -1833.386770 -1685.572633
102081  gdb_102082                COC(C=O)C(O)C=O       2.18151    1.237810    0.912050   2.7891   66.75 -0.2522 -0.0525  0.1998  1283.8420  0.130895 -496.093038 -496.082825 -496.081881 -496.129263  34.476 -1630.693833 -1639.393618 -1648.876534 -1516.773339
102082  gdb_102083                OCC(C=O)C(O)C=O       2.26412    1.145840    0.832290   1.9215   65.73 -0.2571 -0.0418  0.2153  1341.3597  0.132197 -496.102500 -496.092561 -496.091617 -496.138089  34.506 -1636.631323 -1645.503046 -1654.985962 -1522.311734
102083  gdb_102084               CC1(CC1)C(CO)C=O       2.02930    1.256490    1.003950   3.8526   78.93 -0.2385 -0.0179  0.2206  1306.0390  0.179599 -424.215752 -424.205389 -424.204444 -424.251591  37.415 -1980.364438 -1992.525563 -2004.379835 -1839.971850
102084  gdb_102085               CC1(CN1)C(CO)C=O       2.02158    1.307640    1.011060   2.0426   74.95 -0.2442 -0.0233  0.2209  1270.1326  0.168678 -440.260334 -440.250243 -440.249299 -440.295640  36.354 -1859.735873 -1871.178500 -1882.440404 -1725.386196
102085  gdb_102086               CC1(CO1)C(CO)C=O       2.02470    1.314670    1.014020   1.4530   71.20 -0.2496 -0.0295  0.2202  1250.9394  0.155672 -460.143329 -460.133254 -460.132310 -460.178766  35.759 -1798.585121 -1809.149235 -1819.818143 -1671.055212
102086  gdb_102087               CCC(C=O)C1(C)CC1       1.99618    1.227500    0.987310   2.6939   86.04 -0.2392 -0.0200  0.2191  1373.4269  0.203046 -388.295279 -388.284634 -388.283689 -388.331612  38.724 -2166.601579 -2180.363479 -2193.403744 -2013.404042
102087  gdb_102088               CCC(C=O)C1(C)CN1       2.11518    1.252780    0.953090   1.3828   82.71 -0.2412 -0.0290  0.2122  1351.3750  0.191689 -404.334227 -404.323759 -404.322815 -404.370280  37.850 -2042.437629 -2055.421417 -2067.869313 -1895.441763
102088  gdb_102089               CCC(C=O)C1(C)CO1       2.16113    1.280810    0.952800   2.3419   78.96 -0.2450 -0.0243  0.2208  1326.6809  0.178913 -424.220265 -424.209829 -424.208885 -424.256629  37.147 -1983.196386 -1995.311703 -2007.166603 -1843.133240
102089  gdb_102090               CCC(C=O)C1(O)CC1       2.10893    1.216940    0.978820   1.5502   79.17 -0.2429 -0.0252  0.2177  1334.3879  0.178963 -424.221022 -424.210535 -424.209591 -424.257451  37.739 -1983.671411 -1995.754724 -2007.609624 -1843.649052
102090  gdb_102091               CCN(C=O)C1(CC1)C       1.82080    1.579530    1.150680   3.5649   83.02 -0.2381  0.0315  0.2696  1223.4037  0.192806 -404.364427 -404.354380 -404.353436 -404.399490  37.317 -2061.388400 -2074.636370 -2087.084266 -1913.771301
102091  gdb_102092               COC(C=O)C1(C)CC1       1.97925    1.347930    1.049130   1.8134   79.57 -0.2396 -0.0310  0.2087  1282.3735  0.178833 -424.210423 -424.199992 -424.199048 -424.246348  37.203 -1977.020443 -1989.138897 -2000.993797 -1836.681820
102092  gdb_102093               COC(C=O)C1(C)CN1       1.93439    1.514330    1.010090   2.3288   76.79 -0.2425 -0.0363  0.2062  1248.0921  0.168089 -440.254999 -440.244861 -440.243917 -440.290391  36.085 -1856.388113 -1867.801246 -1879.063150 -1722.092401
102093  gdb_102094               COC(C=O)C1(C)CO1       2.05929    1.536730    0.986080   2.7720   72.21 -0.2483 -0.0322  0.2162  1232.2784  0.154974 -460.135430 -460.125390 -460.124446 -460.170684  35.482 -1793.628427 -1804.214504 -1814.883412 -1665.983684
102094  gdb_102095               COC(C=O)C1(O)CC1       2.05503    1.364710    1.043030   2.7873   72.69 -0.2387 -0.0319  0.2068  1239.8006  0.155219 -460.136881 -460.126756 -460.125811 -460.172716  35.912 -1794.538943 -1805.071682 -1815.739962 -1667.258783
102095  gdb_102096               OCC(C=O)C1(O)CC1       2.22390    1.312340    1.030310   2.4608   71.62 -0.2479 -0.0327  0.2152  1227.2542  0.156558 -460.147544 -460.137771 -460.136827 -460.182571  35.577 -1801.230072 -1811.983693 -1822.652601 -1673.442884
102096  gdb_102097                 CC1CC1C(CO)C=O       2.07819    1.153030    0.858590   4.0262   79.97 -0.2375 -0.0121  0.2254  1418.6589  0.179830 -424.215894 -424.205456 -424.204511 -424.252112  37.128 -1980.453545 -1992.567606 -2004.421878 -1840.298782
102097  gdb_102098                 CC1CN1C(CO)C=O       2.20582    1.167850    0.962630   4.1912   76.22 -0.2476 -0.0273  0.2203  1324.0546  0.168240 -440.253760 -440.243692 -440.242748 -440.289769  35.772 -1855.610629 -1867.067688 -1878.329592 -1721.702091
102098  gdb_102099                 CC1NC1C(CO)C=O       2.51012    1.096420    0.917210   4.8816   76.17 -0.2374 -0.0083  0.2291  1353.6940  0.168739 -440.257095 -440.246975 -440.246031 -440.292584  36.139 -1857.703371 -1869.127800 -1880.389704 -1723.468529
102099  gdb_102100                 CC1OC1C(CO)C=O       2.55511    1.105720    0.923040   4.0320   72.43 -0.2483 -0.0179  0.2304  1328.9626  0.155834 -460.140669 -460.130608 -460.129664 -460.176222  35.433 -1796.915947 -1807.488846 -1818.157754 -1669.458829
102100  gdb_102101                 CCC(C=O)C1CC1C       2.18011    1.131890    0.850770   2.5989   86.73 -0.2405 -0.0170  0.2235  1471.8660  0.203164 -388.295766 -388.284996 -388.284051 -388.332529  38.486 -2166.907176 -2180.590637 -2193.630902 -2013.979468
102101  gdb_102102                 CCC(C=O)C1CC1O       2.26611    1.206520    0.904840   3.2178   79.24 -0.2454 -0.0408  0.2046  1365.6472  0.180462 -424.222900 -424.213028 -424.212083 -424.257889  36.326 -1984.849873 -1997.319104 -2009.173376 -1843.923901
102102  gdb_102103                 CCC(C=O)C1CN1C       2.25909    1.152120    0.863000   2.5915   83.43 -0.2298 -0.0238  0.2060  1428.6980  0.191411 -404.326198 -404.315619 -404.314674 -404.362748  37.476 -2037.399359 -2050.313494 -2062.760762 -1890.715365
102103  gdb_102104                 CCC(C=O)C1NC1C       2.17787    1.106540    0.850910   2.9220   83.40 -0.2454 -0.0210  0.2243  1464.3255  0.191779 -404.338799 -404.328104 -404.327160 -404.376048  37.652 -2045.306600 -2058.147944 -2070.595840 -1899.061235
102104  gdb_102105                 CCC(C=O)C1OC1C       2.18467    1.100830    0.856530   1.2573   79.77 -0.2488 -0.0286  0.2201  1445.9319  0.178939 -424.221744 -424.211130 -424.210185 -424.258945  36.942 -1984.124472 -1996.128092 -2007.982364 -1844.586551
102105  gdb_102106                 CCC(C=O)N1CC1C       1.76997    1.472910    0.896160   2.4964   83.43 -0.2357 -0.0223  0.2134  1373.3239  0.191271 -404.329727 -404.319211 -404.318267 -404.366022  37.588 -2039.613838 -2052.567506 -2065.015402 -1892.769829
102106  gdb_102107                 CCN(C=O)C1CC1C       1.80966    1.450470    0.990780   3.6451   83.77 -0.2343  0.0294  0.2637  1324.7629  0.193124 -404.362176 -404.352047 -404.351103 -404.397750  36.931 -2059.975878 -2073.172392 -2085.620288 -1912.679435
102107  gdb_102108                 CCN(C=O)C1CC1O       1.81526    1.515950    1.003520   2.4140   76.32 -0.2339  0.0231  0.2570  1262.4683  0.169170 -440.283538 -440.273522 -440.272578 -440.319077  35.944 -1874.296592 -1885.786282 -1897.048186 -1740.093125
102108  gdb_102109                 CN1CC1C(CO)C=O       2.13131    1.182770    0.876800   3.0568   77.13 -0.2306 -0.0199  0.2107  1371.3981  0.168002 -440.246334 -440.236047 -440.235102 -440.282494  36.138 -1850.950747 -1862.270382 -1873.531658 -1717.136963
102109  gdb_102110                 COC(C=O)C1CC1C       2.18053    1.218540    0.903210   1.9776   80.50 -0.2393 -0.0295  0.2098  1368.9688  0.179365 -424.208322 -424.197912 -424.196968 -424.244609  36.734 -1975.702046 -1987.833678 -1999.688578 -1835.590582
102110  gdb_102111                 COC(C=O)C1CC1O       2.15902    1.211560    0.915280   2.9833   73.60 -0.2367 -0.0253  0.2114  1332.7848  0.155444 -460.129651 -460.119356 -460.118412 -460.166564  35.637 -1790.002053 -1800.428115 -1811.097023 -1663.398347
102111  gdb_102112                 COC(C=O)C1CN1C       2.20281    1.261230    0.914860   2.3986   76.94 -0.2318 -0.0370  0.1948  1335.1265  0.167360 -440.237491 -440.227193 -440.226249 -440.273573  35.883 -1845.401685 -1856.714417 -1867.976321 -1711.538955
102112  gdb_102113                 COC(C=O)C1NC1C       2.03477    1.357800    0.992020   2.8824   76.50 -0.2361 -0.0207  0.2154  1283.3085  0.168007 -440.247015 -440.236738 -440.235794 -440.282970  35.949 -1851.378081 -1862.703991 -1873.965895 -1717.435657
102113  gdb_102114                 COC(C=O)C1OC1C       2.20869    1.280710    0.893400   3.0302   73.44 -0.2471 -0.0366  0.2106  1327.5478  0.154994 -460.131348 -460.121116 -460.120172 -460.167708  35.186 -1791.066936 -1801.532531 -1812.201439 -1664.116217
102114  gdb_102115                 OCC(C=O)C1CC1O       2.35619    1.199590    0.897260   2.4875   71.80 -0.2459 -0.0405  0.2054  1311.7751  0.157167 -460.144715 -460.135108 -460.134163 -460.179585  34.960 -1799.454849 -1810.312637 -1820.980917 -1671.569142
102115  gdb_102116                 CCC(C=O)C1CCC1       2.35119    1.075330    0.791230   2.7395   86.82 -0.2425 -0.0185  0.2240  1518.0052  0.204210 -388.297047 -388.286791 -388.285847 -388.333451  36.820 -2167.711015 -2181.717016 -2194.757908 -2014.558031
102116  gdb_102117                 CCC(C=O)C1CCO1       2.57960    1.149780    0.928970   1.9511   78.66 -0.2420 -0.0252  0.2168  1354.6847  0.180616 -424.219459 -424.209534 -424.208590 -424.255399  34.975 -1982.690614 -1995.126587 -2006.981487 -1842.361404
102117  gdb_102118                 CCC(C=O)C1COC1       2.32183    1.110520    0.814170   3.1240   78.99 -0.2482 -0.0293  0.2189  1443.8605  0.180512 -424.213794 -424.203697 -424.202753 -424.250598  34.941 -1979.135776 -1991.463817 -2003.318717 -1839.348733
102118  gdb_102119                 CCN(C=O)C1CCC1       1.99096    1.304380    0.928540   3.7370   84.49 -0.2352  0.0285  0.2637  1366.6369  0.194548 -404.365578 -404.355999 -404.355055 -404.400522  35.285 -2062.110663 -2075.652307 -2088.100203 -1914.418890
102119  gdb_102120                 CCN(C=O)C1COC1       2.38940    1.236970    0.978180   4.9264   76.12 -0.2386  0.0175  0.2561  1288.9757  0.170692 -440.280711 -440.271301 -440.270356 -440.315759  33.514 -1872.522624 -1884.392584 -1895.653861 -1738.011050
102120  gdb_102121                 COC(C=O)C1CCC1       2.28303    1.188360    0.834400   1.8062   80.22 -0.2406 -0.0300  0.2106  1419.0580  0.180183 -424.210790 -424.200776 -424.199832 -424.246861  35.233 -1977.250739 -1989.630864 -2001.485764 -1837.003732
102121  gdb_102122                 COC(C=O)C1CCO1       2.67526    1.197340    0.976770   1.9426   72.04 -0.2429 -0.0311  0.2117  1275.4152  0.156575 -460.131848 -460.122214 -460.121270 -460.167255  33.375 -1791.380690 -1802.221536 -1812.890444 -1663.831956
102122  gdb_102123                 COC(C=O)C1COC1       2.22734    1.258780    0.878920   2.5895   72.42 -0.2462 -0.0396  0.2066  1328.6207  0.156657 -460.127925 -460.118194 -460.117250 -460.163809  33.289 -1788.918972 -1799.698950 -1810.367858 -1661.669560
102123  gdb_102124                 OCC(C=O)C1CCC1       2.39533    1.097750    0.800440   3.9345   79.78 -0.2406 -0.0147  0.2259  1448.7614  0.180887 -424.217163 -424.207217 -424.206273 -424.252965  35.473 -1981.249853 -1993.672649 -2005.527549 -1840.834047
102124  gdb_102125                 OCC(C=O)C1CCO1       2.65296    1.166660    0.945280   2.7915   71.52 -0.2424 -0.0205  0.2218  1282.9921  0.157251 -460.140437 -460.130770 -460.129825 -460.176041  33.658 -1796.770365 -1807.590503 -1818.258783 -1669.345250
102125  gdb_102126                 OCC(C=O)C1COC1       2.36307    1.153070    0.828420   3.9134   71.42 -0.2448 -0.0274  0.2173  1366.1325  0.157128 -460.135688 -460.125923 -460.124979 -460.171562  33.602 -1793.790325 -1804.548967 -1815.217875 -1666.534637
102126  gdb_102127                 OCC(C=O)N1CCC1       2.34206    1.220290    0.910010   3.8932   76.18 -0.2417 -0.0291  0.2126  1320.0554  0.169727 -440.255880 -440.246353 -440.245409 -440.291418  33.925 -1856.940948 -1868.737490 -1879.999394 -1722.736853
102127  gdb_102128         CCC([NH+]=CN)C([O-])=O       2.34564    1.309080    0.905410   2.7748   71.59 -0.2402  0.0172  0.2574  1306.5815  0.160321 -456.388451 -456.379312 -456.378368 -456.422888  33.665 -1791.526272 -1802.677107 -1813.346015 -1663.008664
102128  gdb_102129                CCN(C=NC)C(=O)C       2.25432    1.142860    0.810450   2.2747   86.09 -0.2374 -0.0091  0.2284  1480.6997  0.180612 -420.449692 -420.439082 -420.438138 -420.485480  37.665 -1966.288784 -1978.294286 -1990.149186 -1825.504002
102129  gdb_102130                CCN(C=NC)C(=O)N       2.27702    1.151350    0.814430   2.9801   82.28 -0.2324  0.0123  0.2446  1449.4782  0.170031 -436.514150 -436.503703 -436.502759 -436.549900  37.347 -1858.132588 -1869.351194 -1880.613098 -1723.701335
102130  gdb_102131         NC=[NH+]C(CO)C([O-])=O       1.56210    1.162640    0.788780   2.1345   79.33 -0.1538 -0.0017  0.1521  1477.1957  0.131484 -492.272024 -492.260567 -492.259623 -492.311350  37.389 -1582.134049 -1590.052585 -1599.535501 -1469.799270
102131  gdb_102132                  CC#CC(CO)CC#C       3.22502    0.771070    0.640770   2.0563   87.75 -0.2438  0.0330  0.2768  1738.5029  0.155617 -385.830578 -385.819607 -385.818663 -385.869015  38.060 -1875.682759 -1885.685880 -1896.354788 -1750.547425
102132  gdb_102133                  CC#CC(CO)CC#N       3.26835    0.774240    0.645040   4.7050   82.25 -0.2572  0.0150  0.2722  1702.9980  0.145290 -401.938021 -401.927375 -401.926431 -401.976204  36.065 -1794.500037 -1803.817919 -1813.893831 -1675.582689
102133  gdb_102134                  CCC(CC#C)C#CC       2.42338    0.832540    0.642820   0.8619   94.61 -0.2452  0.0445  0.2897  1777.5770  0.178728 -349.908429 -349.897007 -349.896063 -349.947144  39.668 -2060.868195 -2072.366043 -2084.220943 -1922.792370
102134  gdb_102135                  CCC(CC#N)C#CC       2.42387    0.834760    0.643660   4.3693   89.16 -0.2600  0.0258  0.2858  1745.3165  0.168482 -366.016963 -366.005910 -366.004966 -366.055389  37.570 -1980.370086 -1991.210304 -2002.472208 -1848.490284
102135  gdb_102136                  CNC(CC#N)C#CC       2.95178    0.809390    0.684040   5.4364   85.44 -0.2377  0.0285  0.2662  1665.5636  0.157472 -382.049551 -382.038654 -382.037710 -382.087336  36.842 -1852.215178 -1862.264107 -1872.933015 -1726.310517
102136  gdb_102137                  COC(CC#C)C#CC       2.74244    0.831790    0.660230   2.0118   87.72 -0.2509  0.0356  0.2865  1710.1473  0.154702 -385.820208 -385.809036 -385.808092 -385.858308  38.013 -1869.175491 -1879.052483 -1889.721391 -1743.828686
102137  gdb_102138                  COC(CC#N)C#CC       2.76165    0.832710    0.661220   5.3669   82.44 -0.2681  0.0191  0.2872  1678.1729  0.144499 -401.928784 -401.917991 -401.917046 -401.966650  35.907 -1788.703737 -1797.929374 -1808.004659 -1669.587468
102138  gdb_102139                CC(=O)C(CO)CC#C       2.44238    1.104260    0.845930   2.6013   77.89 -0.2534 -0.0256  0.2278  1379.0437  0.155535 -423.009732 -422.999256 -422.998311 -423.046313  37.250 -1851.427654 -1861.740764 -1872.409045 -1724.871639
102139  gdb_102140                CC(=O)C(CO)CC#N       2.66384    1.051040    0.835200   3.3520   73.23 -0.2626 -0.0363  0.2263  1373.0563  0.144977 -439.117143 -439.106939 -439.105994 -439.153210  35.427 -1770.224852 -1779.819464 -1789.894749 -1649.723671
102140  gdb_102141                CCC(CC#C)C(C)=O       2.14620    1.053190    0.844780   2.2282   85.17 -0.2442 -0.0185  0.2256  1471.4133  0.178345 -387.086172 -387.075091 -387.074147 -387.123981  39.106 -2035.727675 -2047.438875 -2059.293775 -1896.827303
102141  gdb_102142                CCC(CC#C)C(N)=O       2.50323    1.032980    0.909900   3.4254   80.84 -0.2453  0.0254  0.2706  1378.9737  0.168268 -403.158014 -403.147111 -403.146167 -403.194712  38.733 -1932.205005 -1943.138722 -1954.400626 -1798.984844
102142  gdb_102143                CCC(CC#N)C(C)=O       2.22407    1.047720    0.842030   3.6596   79.99 -0.2602 -0.0327  0.2275  1440.7893  0.168205 -403.194415 -403.183776 -403.182832 -403.231103  36.971 -1955.046960 -1966.146339 -1977.408243 -1821.820524
102143  gdb_102144                CCC(CC#N)C(N)=O       2.51756    1.039540    0.913930   4.9334   75.65 -0.2615  0.0112  0.2728  1346.6560  0.158036 -419.267049 -419.256538 -419.255594 -419.303558  36.615 -1852.021277 -1862.311798 -1872.980706 -1725.059892
102144  gdb_102145                CCN(CC#C)C(=O)C       1.87118    1.330710    0.905290   3.1924   82.17 -0.2405  0.0264  0.2669  1363.8931  0.167807 -403.145508 -403.134760 -403.133816 -403.182915  37.800 -1924.357377 -1935.388358 -1946.650262 -1791.582121
102145  gdb_102146                CCN(CC#C)C(=O)N       2.01764    1.273840    0.892890   3.7856   78.75 -0.2389  0.0403  0.2792  1347.2747  0.157570 -419.208638 -419.198291 -419.197347 -419.244755  37.240 -1815.367849 -1825.761281 -1836.430189 -1688.160480
102146  gdb_102147                CCN(CC#N)C(=O)C       1.87235    1.334620    0.902500   3.5379   77.27 -0.2580  0.0076  0.2657  1340.7118  0.157401 -419.251124 -419.240731 -419.239787 -419.288201  35.833 -1842.028197 -1852.392763 -1863.061671 -1715.423236
102147  gdb_102148                CCN(CC#N)C(=O)N       2.08112    1.302430    0.898070   2.3901   73.52 -0.2550  0.0096  0.2646  1307.5200  0.147284 -435.315303 -435.305318 -435.304374 -435.351478  35.049 -1733.696925 -1743.428335 -1753.504247 -1612.903325
102148  gdb_102149        C[NH2+]C(CC#C)C([O-])=O       2.30965    1.141150    0.859710   4.6931   74.01 -0.2524  0.0083  0.2607  1351.4979  0.145997 -439.080188 -439.070359 -439.069414 -439.115586  35.031 -1747.035257 -1756.865185 -1766.940470 -1626.114272
102149  gdb_102150                CNC(CC#N)C(C)=O       2.44545    1.081180    0.817180   3.1079   76.92 -0.2358 -0.0295  0.2062  1412.6639  0.156561 -419.230342 -419.219559 -419.218615 -419.268274  36.619 -1828.987305 -1839.107142 -1849.776050 -1702.918864
102150  gdb_102151                CNC(CC#N)C(N)=O       2.41032    1.138210    0.805920   4.8654   73.40 -0.2402  0.0139  0.2541  1375.4130  0.147216 -435.306936 -435.296873 -435.295929 -435.342950  35.511 -1728.446558 -1738.129021 -1748.204933 -1607.551929
102151  gdb_102152        C[NH2+]C(CC#N)C([O-])=O       2.43144    1.144080    0.814890   3.1018   68.89 -0.2610 -0.0030  0.2580  1344.5962  0.135566 -455.186374 -455.176876 -455.175932 -455.221755  33.149 -1665.063756 -1674.212210 -1683.695126 -1550.509478
102152  gdb_102153                COC(CC#C)C(C)=O       2.30483    1.171820    0.899990   2.6240   78.25 -0.2396 -0.0204  0.2192  1349.4596  0.154371 -422.998202 -422.987451 -422.986506 -423.034767  37.468 -1844.192475 -1854.333021 -1865.001301 -1717.626420
102153  gdb_102154                COC(CC#C)C(N)=O       2.45484    1.186380    0.890370   3.1975   74.96 -0.2400  0.0207  0.2606  1318.4416  0.144703 -439.072045 -439.061839 -439.060895 -439.107665  36.604 -1741.925451 -1751.518809 -1761.594721 -1621.143774
102154  gdb_102155                COC(CC#N)C(C)=O       2.28304    1.148450    0.832480   3.7455   73.57 -0.2541 -0.0376  0.2165  1377.5281  0.143991 -439.104337 -439.093889 -439.092945 -439.140832  35.472 -1762.188972 -1771.630472 -1781.706384 -1641.956365
102155  gdb_102156                COC(CC#N)C(N)=O       2.45299    1.205590    0.911500   1.7701   69.70 -0.2542  0.0063  0.2605  1276.1083  0.134237 -455.179619 -455.169673 -455.168729 -455.215199  34.716 -1660.824933 -1669.692262 -1679.175178 -1546.395529
102156  gdb_102157                NC(=O)C(CO)CC#C       2.62151    1.119400    0.841420   4.2964   74.52 -0.2526  0.0131  0.2657  1344.1047  0.145957 -439.086224 -439.076355 -439.075411 -439.121546  36.176 -1750.822901 -1760.627729 -1770.703641 -1629.854226
102157  gdb_102158                NC(=O)C(CO)CC#N       2.71306    1.064020    0.841720   4.3580   69.30 -0.2637  0.0039  0.2676  1333.2993  0.134738 -455.189923 -455.179846 -455.178902 -455.225908  35.093 -1667.290785 -1676.075911 -1685.558827 -1553.115523
102158  gdb_102159        [NH3+]CC(CC#C)C([O-])=O       2.49267    1.111780    0.860760   6.3178   73.93 -0.2492  0.0231  0.2723  1352.8237  0.146588 -439.084585 -439.074980 -439.074036 -439.119567  35.000 -1749.794414 -1759.764904 -1769.840816 -1628.612386
102159  gdb_102160        [NH3+]CC(CC#N)C([O-])=O       2.54389    1.115420    0.860870   8.6750   69.07 -0.2668  0.0095  0.2763  1322.5450  0.136387 -455.192915 -455.183707 -455.182763 -455.227682  32.844 -1669.168292 -1678.498724 -1687.981640 -1554.228724
102160  gdb_102161                 CC(C)C(CO)CC#C       1.57157    1.255290    0.856360   1.9332   87.59 -0.2523  0.0585  0.3108  1489.3814  0.202435 -388.258668 -388.247331 -388.246386 -388.295175  41.441 -2143.627847 -2156.955511 -2169.995775 -1990.539497
102161  gdb_102162                 CC(C)C(CO)CC#N       1.57284    1.269080    0.859500   5.2110   82.46 -0.2816  0.0398  0.3213  1458.3586  0.192292 -404.368278 -404.357323 -404.356379 -404.404646  39.285 -2063.804937 -2076.483129 -2088.931025 -1917.006737
102162  gdb_102163                 CC(O)C(CO)CC#C       2.31075    1.041620    0.882070   3.4601   80.27 -0.2476  0.0464  0.2940  1411.8957  0.179549 -424.187765 -424.176992 -424.176048 -424.223527  39.698 -1962.802344 -1974.706190 -1986.561090 -1822.361437
102163  gdb_102164                 CC(O)C(CO)CC#N       2.44824    1.050710    0.778100   4.0298   75.78 -0.2678  0.0270  0.2947  1452.9938  0.168817 -440.295711 -440.285137 -440.284192 -440.331964  37.852 -1881.935259 -1893.074799 -1904.336075 -1748.179833
102164  gdb_102165                 CCC(CC#C)C(C)C       2.15836    1.053740    0.798790   0.7393   94.76 -0.2565  0.0565  0.3130  1562.7472  0.225957 -352.334583 -352.323050 -352.322106 -352.371504  42.635 -2327.598426 -2342.580831 -2356.807715 -2161.654926
102165  gdb_102166                 CCC(CC#C)C(C)O       1.83333    1.120900    0.832870   2.0150   88.10 -0.2529  0.0613  0.3142  1516.3581  0.202069 -388.264447 -388.252997 -388.252052 -388.301402  41.616 -2147.254222 -2160.510977 -2173.551241 -1994.446995
102166  gdb_102167                 CCC(CC#N)C(C)C       2.04406    1.081850    0.886400   4.0443   89.27 -0.3019  0.0339  0.3358  1480.5705  0.215850 -368.443183 -368.432069 -368.431125 -368.479507  40.512 -2247.141732 -2261.497883 -2275.131771 -2087.200983
102167  gdb_102168                 CCC(CC#N)C(C)O       2.16692    1.047610    0.869540   3.1755   82.52 -0.2685  0.0298  0.2984  1449.4325  0.192190 -404.371079 -404.360170 -404.359226 -404.407344  39.354 -2065.562590 -2078.269647 -2090.717543 -1918.699756
102168  gdb_102169                 CCN(CC#N)C(C)C       1.86423    1.153500    0.882460   4.3409   86.97 -0.2268  0.0298  0.2566  1466.9730  0.203387 -384.475443 -384.464220 -384.463276 -384.512610  39.976 -2118.781001 -2132.179573 -2145.220465 -1965.746616
102169  gdb_102170                 CN(C)C(CO)CC#N       1.93101    1.238870    0.945840   5.7197   79.65 -0.2137  0.0445  0.2582  1346.8468  0.180352 -420.397500 -420.386593 -420.385649 -420.434196  38.342 -1933.537834 -1945.356966 -1957.211866 -1793.322831
102170  gdb_102171                 COC(CC#C)C(C)C       2.45377    1.005820    0.847520   0.5393   88.46 -0.2412  0.0496  0.2908  1498.4756  0.201717 -388.254325 -388.242871 -388.241926 -388.291311  41.168 -2140.902576 -2154.156821 -2167.197085 -1988.114802
102171  gdb_102172                 COC(CC#C)C(C)O       2.27192    1.101300    0.800070   1.6407   81.37 -0.2402  0.0544  0.2947  1467.1565  0.177916 -424.181655 -424.170386 -424.169442 -424.218667  40.109 -1958.968264 -1970.560865 -1982.415765 -1819.311743
102172  gdb_102173                 COC(CC#N)C(C)C       2.35955    1.095660    0.800270   3.7422   83.17 -0.2601  0.0342  0.2943  1477.9224  0.191396 -404.363198 -404.352070 -404.351126 -404.400022  39.153 -2060.617192 -2073.186825 -2085.634721 -1914.105135
102173  gdb_102174                 COC(CC#N)C(C)O       2.29249    1.105420    0.801860   3.4910   76.34 -0.2630  0.0352  0.2981  1437.0519  0.167827 -440.291044 -440.280203 -440.279259 -440.327863  37.904 -1879.006675 -1889.978669 -1901.240573 -1745.606419
102174  gdb_102175                 CCC(CC#C)C1CC1       2.19794    1.061720    0.776950   0.7717   91.77 -0.2551  0.0573  0.3124  1540.3597  0.203677 -351.115809 -351.105365 -351.104421 -351.151494  38.978 -2190.658392 -2204.547049 -2217.587941 -2037.310252
102175  gdb_102176                 CCC(CC#C)C1CO1       2.17211    1.088710    0.783660   1.8368   84.52 -0.2601  0.0535  0.3136  1490.1457  0.179758 -387.039051 -387.028813 -387.027868 -387.074765  37.216 -2006.158823 -2018.399014 -2030.253286 -1865.943820
102176  gdb_102177                 CCC(CC#C)N1CC1       2.39154    1.168450    0.843760   0.9267   88.46 -0.2320  0.0524  0.2844  1423.4641  0.191985 -367.149891 -367.139691 -367.138746 -367.185193  37.962 -2063.440982 -2076.593571 -2089.040839 -1916.229881
102177  gdb_102178                 CCC(CC#N)C1CC1       2.20322    1.065820    0.777570   4.1686   86.60 -0.2892  0.0376  0.3269  1510.3806  0.193531 -367.225124 -367.215062 -367.214118 -367.260628  36.827 -2110.650367 -2123.889552 -2136.337448 -1963.566022
102178  gdb_102179                 CCC(CC#N)C1CN1       2.05902    1.151190    0.804950   2.6094   82.97 -0.2552  0.0275  0.2827  1451.9219  0.182467 -383.259819 -383.249845 -383.248901 -383.295815  35.794 -1983.817620 -1996.222846 -2008.077746 -1843.419384
102179  gdb_102180                 CCC(CC#N)C1CO1       2.16677    1.097360    0.785610   4.2453   79.37 -0.2816  0.0336  0.3152  1458.9901  0.169571 -403.147838 -403.137970 -403.137026 -403.183425  35.080 -1925.819473 -1937.402662 -1948.664566 -1791.902150
102180  gdb_102181                 CCC(CC#N)N1CC1       2.40911    1.181660    0.850300   3.6664   83.35 -0.2450  0.0336  0.2786  1388.4314  0.181850 -383.259486 -383.249669 -383.248725 -383.294582  35.801 -1983.608660 -1996.112404 -2007.967304 -1842.645666
102181  gdb_102182                 CCN(CC#N)C1CC1       2.32664    1.236160    0.877060   4.1143   83.61 -0.2387  0.0255  0.2642  1363.0615  0.181694 -383.252726 -383.242895 -383.241951 -383.287958  35.878 -1979.366699 -1991.861658 -2003.716558 -1838.489046
102182  gdb_102183                 CNC(CC#N)C1CN1       2.40621    1.058550    0.819290   4.0576   79.58 -0.2323  0.0381  0.2704  1428.2508  0.171208 -399.297314 -399.287408 -399.286463 -399.333203  35.207 -1858.741899 -1870.300615 -1881.561891 -1724.653893
102183  gdb_102184                 CNC(CC#N)C1CO1       2.40949    1.068320    0.823630   5.1159   75.99 -0.2351  0.0385  0.2736  1405.7548  0.158316 -419.179495 -419.169609 -419.168665 -419.215606  34.540 -1797.080354 -1807.763068 -1818.431976 -1669.869220
102184  gdb_102185                 COC(CC#C)C1CC1       2.96958    1.027460    0.834580   0.9193   85.00 -0.2419  0.0518  0.2937  1430.1752  0.179717 -387.031050 -387.020697 -387.019753 -387.067128  37.371 -2001.138124 -2013.306151 -2025.161051 -1861.151533
102185  gdb_102186                 COC(CC#C)C1CN1       2.18261    1.261230    0.863180   1.8676   80.93 -0.2440  0.0491  0.2931  1362.5642  0.168581 -403.071236 -403.061155 -403.060211 -403.106743  36.311 -1877.751029 -1889.200558 -1900.462462 -1743.783505
102186  gdb_102187                 COC(CC#C)C1CO1       2.37827    1.099440    0.815430   2.1706   77.65 -0.2553  0.0547  0.3099  1416.8112  0.155504 -422.952503 -422.942346 -422.941402 -422.988562  35.712 -1815.515941 -1826.029227 -1836.698135 -1688.632367
102187  gdb_102188                 COC(CC#N)C1CC1       2.98346    1.036510    0.841590   3.5061   79.88 -0.2642  0.0326  0.2968  1394.5484  0.169528 -403.140326 -403.130344 -403.129400 -403.176239  35.240 -1921.105626 -1932.617278 -1943.879182 -1787.392871
102188  gdb_102189                 COC(CC#N)C1CN1       2.43055    1.087680    0.815830   3.8671   76.34 -0.2630  0.0340  0.2970  1405.1863  0.158381 -419.178957 -419.169235 -419.168291 -419.214384  34.205 -1796.742755 -1807.528379 -1818.197287 -1669.102404
102189  gdb_102190                 COC(CC#N)C1CO1       2.38033    1.107100    0.817380   4.7827   72.69 -0.2727  0.0342  0.3069  1386.1498  0.145380 -439.061212 -439.051458 -439.050514 -439.097017  33.563 -1735.127646 -1745.004638 -1755.080550 -1614.462058
102190  gdb_102191                 OCC(CC#C)C1CC1       2.72705    0.994790    0.783370   1.9789   84.93 -0.2499  0.0424  0.2923  1486.5184  0.180541 -387.039476 -387.029423 -387.028479 -387.074810  37.371 -2006.425515 -2018.781794 -2030.636694 -1865.972058
102191  gdb_102192                 OCC(CC#C)C1CO1       2.72353    1.012000    0.790620   0.8690   77.67 -0.2578  0.0386  0.2964  1432.5909  0.156671 -422.961055 -422.951254 -422.950309 -422.996302  35.569 -1820.882398 -1831.619077 -1842.287358 -1693.489286
102192  gdb_102193                 OCC(CC#C)N1CC1       2.07776    1.332490    0.897990   2.2103   81.12 -0.2466  0.0512  0.2978  1322.2697  0.169048 -403.076278 -403.066534 -403.065590 -403.111277  36.084 -1880.914929 -1892.575929 -1903.837833 -1746.628631
102193  gdb_102194                 OCC(CC#N)C1CC1       2.78389    0.997560    0.786560   4.5159   79.67 -0.2644  0.0251  0.2895  1454.9455  0.170308 -403.147498 -403.137787 -403.136843 -403.182675  35.326 -1925.606120 -1937.287828 -1948.549732 -1791.431518
102194  gdb_102195                 OCC(CC#N)C1CN1       2.15096    1.187670    0.865910   4.2972   75.58 -0.2496  0.0268  0.2764  1346.7048  0.158943 -419.180346 -419.170607 -419.169663 -419.215670  34.589 -1797.614365 -1808.389322 -1819.058230 -1669.909381
102195  gdb_102196                 OCC(CC#N)C1CO1       2.19265    1.195680    0.877080   3.9886   71.99 -0.2744  0.0323  0.3066  1320.9709  0.146389 -439.067103 -439.057528 -439.056583 -439.102250  33.706 -1738.824301 -1748.813617 -1758.888902 -1617.745812
102196  gdb_102197                 OCC(CC#N)N1CC1       2.47035    1.191450    0.855390   2.7898   76.03 -0.2518  0.0308  0.2826  1327.9250  0.158538 -419.182257 -419.172690 -419.171745 -419.217304  34.426 -1798.813534 -1809.696423 -1820.364703 -1670.934730
102197  gdb_102198                  CCC(CC#C)CC#C       2.95096    0.865840    0.761500   0.3067   90.15 -0.2588  0.0379  0.2967  1554.8374  0.178705 -349.894797 -349.883883 -349.882939 -349.932869  39.531 -2052.313993 -2064.130615 -2075.985515 -1913.834679
102198  gdb_102199                  CCC(CC#C)CC#N       2.96503    0.868720    0.763020   3.5719   84.90 -0.2735  0.0210  0.2946  1523.3680  0.168573 -366.003192 -365.992694 -365.991750 -366.040068  37.367 -1971.728659 -1982.917145 -1994.179049 -1838.876219
102199  gdb_102200                  CCC(CC#N)CC#N       2.98511    0.871100    0.764160   3.2857   79.67 -0.3288  0.0044  0.3332  1492.4206  0.158318 -382.110237 -382.100096 -382.099152 -382.146970  35.285 -1890.296189 -1900.819515 -1911.488423 -1763.731389
102200  gdb_102201                  CCN(CC#C)CC#N       2.96600    0.914310    0.800630   3.9083   82.06 -0.2362  0.0086  0.2448  1459.8297  0.156538 -382.027634 -382.017295 -382.016351 -382.063935  36.536 -1838.462063 -1848.861142 -1859.530050 -1711.626179
102201  gdb_102202                  CCN(CC#N)CC#N       2.91889    0.921070    0.804230   3.9977   76.86 -0.2555 -0.0089  0.2466  1430.1196  0.146253 -398.133306 -398.123319 -398.122375 -398.169441  34.498 -1756.168023 -1765.898805 -1775.974717 -1635.605346
102202  gdb_102203                  CNC(CC#N)CC#N       3.20394    0.880580    0.780500   3.6383   76.67 -0.2489  0.0045  0.2534  1451.4989  0.147060 -398.146100 -398.136066 -398.135122 -398.182131  34.760 -1764.196373 -1773.897662 -1783.973574 -1643.568435
102203  gdb_102204                  COC(CC#C)CC#C       3.26065    0.916260    0.766050   0.8542   83.38 -0.2429  0.0362  0.2792  1484.9040  0.154433 -385.810181 -385.799343 -385.798399 -385.847051  38.127 -1862.883458 -1872.970038 -1883.638946 -1736.764817
102204  gdb_102205                  COC(CC#C)CC#N       3.28697    0.921000    0.768560   3.4190   78.29 -0.2602  0.0193  0.2795  1452.4015  0.144252 -401.918563 -401.908096 -401.907152 -401.955368  35.980 -1782.289967 -1791.720173 -1801.796085 -1662.507912
102205  gdb_102206                  COC(CC#N)CC#N       3.31363    0.926280    0.771420   2.9200   73.20 -0.2808  0.0025  0.2833  1419.6553  0.133993 -418.025543 -418.015419 -418.014475 -418.062462  33.901 -1700.816709 -1709.572969 -1719.055885 -1587.483563
102206  gdb_102207                  C#CCC(CC#C)CO       3.26570    0.873070    0.731090   2.1096   83.83 -0.2563  0.0268  0.2831  1527.5906  0.155598 -385.818589 -385.808195 -385.807251 -385.854273  37.942 -1868.159554 -1878.524748 -1889.193656 -1741.296687
102207  gdb_102208                  OCC(CC#C)CC#N       3.29245    0.872260    0.730420   5.0457   78.59 -0.2698  0.0110  0.2807  1499.0111  0.145353 -401.925958 -401.915929 -401.914985 -401.961513  35.818 -1786.930396 -1796.635451 -1806.711363 -1666.363955
102208  gdb_102209                C(C#N)C(CC#N)CO       3.34027    0.881410    0.733820   4.6536   73.25 -0.2847 -0.0053  0.2794  1463.1521  0.135061 -418.031785 -418.022092 -418.021148 -418.067146  33.825 -1704.733620 -1713.760337 -1723.243253 -1590.422816
102209  gdb_102210                  CC#CCC(CO)C#C       3.05039    0.751670    0.623720   1.3437   87.28 -0.2490  0.0364  0.2854  1782.1154  0.155659 -385.830886 -385.819869 -385.818925 -385.868917  38.073 -1875.876032 -1885.850288 -1896.519196 -1750.485929
102210  gdb_102211                  CC#CCC(CO)C#N       3.28950    0.739860    0.641160   3.1222   80.97 -0.2582  0.0247  0.2829  1750.2335  0.145187 -401.937225 -401.926472 -401.925528 -401.975368  36.127 -1794.000540 -1803.251278 -1813.327190 -1675.058092
102211  gdb_102212                  CCC(CC#CC)C#C       2.81881    0.760720    0.622950   0.8573   94.51 -0.2452  0.0450  0.2902  1834.5364  0.178784 -349.908447 -349.897048 -349.896104 -349.946773  39.641 -2060.879491 -2072.391771 -2084.246671 -1922.559564
102212  gdb_102213                  CCC(CC#CC)C#N       3.19539    0.744520    0.646050   3.6542   88.32 -0.2537  0.0357  0.2894  1805.5507  0.168380 -366.016179 -366.005055 -366.004111 -366.055054  37.609 -1979.878119 -1990.673784 -2001.935688 -1848.280069
102213  gdb_102214                  CNC(CC#CC)C#N       3.02726    0.782650    0.643340   4.9567   85.88 -0.2421  0.0201  0.2622  1737.3529  0.157289 -382.050710 -382.039855 -382.038911 -382.088273  36.780 -1852.942461 -1863.017745 -1873.686653 -1726.898493
102214  gdb_102215                  COC(CC#CC)C#C       3.11722    0.776100    0.645000   0.9290   87.61 -0.2430  0.0326  0.2756  1753.2569  0.154681 -385.819472 -385.808270 -385.807326 -385.858388  37.960 -1868.713644 -1878.571811 -1889.240719 -1743.878886
102215  gdb_102216                  COC(CC#CC)C#N       3.12931    0.775540    0.645670   3.7389   82.20 -0.2563  0.0133  0.2696  1725.7003  0.144276 -401.925996 -401.915103 -401.914159 -401.964853  36.022 -1786.954242 -1796.117128 -1806.193040 -1668.459835
102216  gdb_102217                  CC#CCC(CO)C=O       3.53218    0.698400    0.619900   3.3955   81.24 -0.2501 -0.0359  0.2142  1811.0150  0.155955 -423.010683 -422.999915 -422.998971 -423.048510  36.507 -1852.024415 -1862.154293 -1872.823201 -1726.250276
102217  gdb_102218                  CCC(CC#CC)C=O       3.11029    0.747860    0.640030   2.3681   88.45 -0.2433 -0.0192  0.2241  1819.9244  0.178433 -387.085416 -387.073896 -387.072952 -387.124997  38.603 -2035.253278 -2046.689002 -2058.543902 -1897.464852
102218  gdb_102219                  CCN(CC#CC)C=O       2.09100    0.919590    0.705730   3.9964   86.12 -0.2424  0.0274  0.2698  1672.6250  0.168559 -403.152463 -403.141506 -403.140562 -403.190861  37.013 -1928.721703 -1939.621534 -1950.883438 -1796.568307
102219  gdb_102220                  COC(CC#CC)C=O       2.50075    0.853840    0.665330   2.9950   81.71 -0.2391 -0.0322  0.2069  1686.7436  0.154449 -422.998609 -422.987404 -422.986460 -423.037507  36.941 -1844.447871 -1854.303528 -1864.972436 -1719.345795
102220  gdb_102221                CCC(=NC)NC(=O)C       2.59110    1.046890    0.795060   1.4677   86.07 -0.2393 -0.0071  0.2323  1505.0435  0.180356 -420.455451 -420.444352 -420.443408 -420.493029  38.167 -1969.902608 -1981.601258 -1993.456158 -1830.241068
102221  gdb_102222                CCC(=NC)NC(=O)N       2.44956    1.066510    0.795130   4.0314   80.71 -0.2375  0.0054  0.2429  1472.7028  0.169927 -436.526009 -436.515290 -436.514345 -436.563004  37.556 -1865.574217 -1876.622140 -1887.883417 -1731.924212
102222  gdb_102223                CC(=O)NC(=NC)CO       2.65481    1.082600    0.804290   3.0348   79.53 -0.2402 -0.0213  0.2189  1443.3494  0.157466 -456.379989 -456.369479 -456.368535 -456.417669  36.009 -1786.216291 -1796.506811 -1807.175719 -1659.733695
102223  gdb_102224                CN=C(CO)NC(=O)N       2.13605    1.214790    0.785360   4.3342   73.41 -0.2392  0.0006  0.2397  1411.9311  0.146638 -472.448220 -472.437981 -472.437037 -472.484116  35.997 -1680.427686 -1689.999081 -1700.074993 -1559.202988
102224  gdb_102225         CNC(CC([O-])=O)=[NH+]C       1.67419    1.128580    0.833510   1.2536   74.78 -0.1906  0.0463  0.2369  1466.0174  0.155463 -456.390920 -456.378998 -456.378054 -456.431127  38.668 -1793.075592 -1802.480069 -1813.148977 -1668.178711
102225  gdb_102226                CC(=O)NC(=NC)NC       3.01920    0.993980    0.765600   0.7741   82.14 -0.2145 -0.0015  0.2130  1518.9461  0.169515 -436.507785 -436.496820 -436.495876 -436.545631  37.277 -1854.138493 -1865.032049 -1876.293953 -1721.022499
102226  gdb_102227                CC(=O)NC(=NC)OC       2.71850    1.086490    0.857050   2.6508   78.07 -0.2377 -0.0030  0.2347  1408.3216  0.156470 -456.376523 -456.365628 -456.364684 -456.413784  36.565 -1784.041345 -1794.090274 -1804.759182 -1657.295822
102227  gdb_102228                CN=C(NC(=O)N)OC       3.08591    1.073640    0.835300   1.7285   74.07 -0.2394  0.0106  0.2500  1378.5777  0.146299 -472.437540 -472.427211 -472.426267 -472.473404  36.052 -1673.725890 -1683.240809 -1693.316721 -1552.481111
102228  gdb_102229                CC(=N)OC(CN)C#N       1.88114    1.318280    0.866920   4.5139   74.36 -0.2628  0.0061  0.2689  1362.3437  0.146321 -435.274627 -435.264462 -435.263518 -435.310466  35.499 -1708.172369 -1717.790827 -1727.866739 -1587.167926
102229  gdb_102230                CC(=N)OC(CO)C#C       2.34958    1.073700    0.928400   2.6089   76.18 -0.2564  0.0168  0.2732  1357.9810  0.144205 -439.050981 -439.040628 -439.039684 -439.087280  36.493 -1728.707601 -1738.208715 -1748.284627 -1608.352003
102230  gdb_102231                CC(=N)OC(CO)C#N       2.27927    1.197550    0.901400   4.2065   70.65 -0.2864  0.0022  0.2886  1314.4214  0.133646 -455.152494 -455.142549 -455.141605 -455.188209  34.475 -1643.803751 -1652.671708 -1662.154624 -1529.459061
102231  gdb_102232                CC(=O)CC(CO)C#C       2.19469    1.118970    0.770670   4.2860   78.82 -0.2464 -0.0351  0.2113  1464.6629  0.155593 -423.011799 -423.001457 -423.000513 -423.047856  36.957 -1852.724715 -1863.121912 -1873.790820 -1725.839885
102232  gdb_102233                CC(=O)CC(CO)C#N       2.81909    0.903220    0.786550   4.8995   72.76 -0.2649 -0.0287  0.2362  1493.5738  0.144554 -439.117789 -439.107362 -439.106417 -439.154704  35.634 -1770.630223 -1780.084901 -1790.160185 -1650.661169
102233  gdb_102234                CC(=O)NC(CN)C#N       1.89877    1.184370    0.856800   5.0843   74.32 -0.2544  0.0055  0.2599  1401.8193  0.146384 -435.303859 -435.293319 -435.292374 -435.341026  35.957 -1726.515712 -1735.898854 -1745.974139 -1606.344601
102234  gdb_102235                CC(=O)NC(CO)C#C       2.38843    1.011690    0.864510   2.7335   75.93 -0.2475  0.0240  0.2715  1415.9016  0.144730 -439.080241 -439.069752 -439.068808 -439.117265  36.614 -1747.068515 -1756.484287 -1766.560199 -1627.167860
102235  gdb_102236                CC(=O)NC(CO)C#N       2.39545    1.020440    0.869310   3.2784   70.77 -0.2645  0.0073  0.2718  1387.5098  0.134124 -455.186737 -455.176522 -455.175578 -455.223709  34.755 -1665.291542 -1673.990072 -1683.472988 -1551.735631
102236  gdb_102237                CC(=O)OC(CN)C#N       1.89172    1.310780    0.889620   4.9819   70.03 -0.2611 -0.0037  0.2573  1335.9847  0.133952 -455.182529 -455.172297 -455.171353 -455.219323  34.612 -1662.650984 -1671.338846 -1680.821762 -1548.983376
102237  gdb_102238                CC(=O)OC(CO)C#C       2.26553    1.098220    0.909510   1.5186   71.74 -0.2682  0.0028  0.2711  1349.9486  0.131767 -458.955671 -458.945307 -458.944363 -458.993460  35.543 -1681.170657 -1689.776315 -1699.259231 -1568.487611
102238  gdb_102239                CC(=O)OC(CO)C#N       2.31006    1.091190    0.914360   4.3370   66.84 -0.2931 -0.0148  0.2783  1325.5179  0.121290 -475.060631 -475.050617 -475.049673 -475.097848  33.560 -1598.429830 -1606.365937 -1615.255857 -1491.765223
102239  gdb_102240                CCC(CC(C)=O)C#C       2.63867    0.909170    0.792580   2.6590   84.91 -0.2456 -0.0112  0.2344  1570.3208  0.178133 -387.087660 -387.076591 -387.075647 -387.124856  39.145 -2036.661408 -2048.380139 -2060.235039 -1897.376373
102240  gdb_102241                CCC(CC(C)=O)C#N       2.72231    0.908170    0.794720   4.9708   79.91 -0.2598 -0.0240  0.2358  1546.2469  0.167893 -403.196591 -403.185868 -403.184924 -403.233704  37.054 -1956.412420 -1967.459088 -1978.720992 -1823.452675
102241  gdb_102242                CCC(CC(N)=O)C#C       2.55566    0.999620    0.773830   3.3408   81.56 -0.2405  0.0269  0.2674  1502.2302  0.168691 -403.158958 -403.148364 -403.147420 -403.196299  38.199 -1932.797373 -1943.924991 -1955.186895 -1799.980701
102242  gdb_102243                CCC(CC(N)=O)C#N       2.63352    0.999260    0.806040   2.4453   76.13 -0.2547  0.0122  0.2669  1457.3466  0.158388 -419.267595 -419.257282 -419.256338 -419.304517  36.179 -1852.363897 -1862.778664 -1873.447572 -1725.661673
102243  gdb_102244                CCC(NC(C)=O)C#C       1.93682    1.173050    0.846510   3.1490   83.11 -0.2460  0.0242  0.2702  1449.4431  0.167479 -403.156578 -403.145504 -403.144560 -403.194365  38.570 -1931.303902 -1942.130315 -1953.392219 -1798.767099
102244  gdb_102245                CCC(NC(C)=O)C#N       1.91966    1.175060    0.851740   3.9900   77.84 -0.2646  0.0073  0.2718  1424.9553  0.157200 -419.263579 -419.252891 -419.251947 -419.300989  36.516 -1849.843821 -1860.023272 -1870.692180 -1723.447821
102245  gdb_102246                CCC(NC(N)=O)C#C       1.99570    1.175180    0.853650   3.3842   79.08 -0.2470  0.0377  0.2847  1408.4146  0.157024 -419.217986 -419.207243 -419.206299 -419.254827  38.290 -1821.233803 -1831.378741 -1842.047649 -1694.480750
102246  gdb_102247                CCC(NC(N)=O)C#N       1.89744    1.200240    0.860830   5.0413   73.95 -0.2697  0.0199  0.2896  1388.3071  0.146995 -435.325407 -435.315207 -435.314263 -435.361719  35.975 -1740.037276 -1749.633771 -1759.709684 -1619.329645
102247  gdb_102248                CCC(OC(C)=N)C#C       1.82283    1.293390    0.882840   1.4176   82.93 -0.2589  0.0293  0.2882  1415.0195  0.167425 -403.130558 -403.119827 -403.118883 -403.167153  38.058 -1914.976118 -1926.017766 -1937.279670 -1781.691324
102248  gdb_102249                CCC(OC(C)=N)C#N       1.85779    1.299170    0.885510   4.5044   77.82 -0.2800  0.0133  0.2933  1386.7290  0.157117 -419.237661 -419.227299 -419.226355 -419.274007  36.006 -1833.580043 -1843.964062 -1854.632970 -1706.516373
102249  gdb_102250                CCC(OC(C)=O)C#C       1.83069    1.288970    0.885860   1.9060   78.66 -0.2693  0.0129  0.2821  1395.9234  0.154965 -423.035640 -423.024906 -423.023962 -423.073027  37.183 -1867.685157 -1877.836370 -1888.505278 -1741.634914
102250  gdb_102251                CCC(OC(C)=O)C#N       1.85323    1.284920    0.889940   4.3100   73.63 -0.2897 -0.0048  0.2849  1370.2338  0.144600 -439.141310 -439.130917 -439.129973 -439.178789  35.146 -1785.389862 -1794.865875 -1804.941787 -1665.774724
102251  gdb_102252                CCC(OC(N)=O)C#C       1.86998    1.283240    0.897150   2.3152   74.91 -0.2663  0.0317  0.2980  1356.8791  0.144761 -439.100163 -439.089818 -439.088874 -439.136771  36.753 -1759.569749 -1769.075883 -1779.151795 -1639.408051
102252  gdb_102253                CCC(OC(N)=O)C#N       1.90247    1.275590    0.902400   4.1372   69.90 -0.2888  0.0130  0.3018  1328.5282  0.134309 -455.206488 -455.196431 -455.195487 -455.243316  34.786 -1677.685472 -1686.483148 -1695.966064 -1564.039200
102253  gdb_102254                CNC(CC(C)=O)C#N       2.62129    0.996320    0.759150   3.6339   77.41 -0.2410 -0.0356  0.2054  1501.4833  0.156737 -419.231792 -419.221260 -419.220315 -419.268425  36.251 -1829.897193 -1840.174535 -1850.842816 -1703.013618
102254  gdb_102255                CNC(CC(N)=O)C#N       2.63216    1.022990    0.765440   4.7026   73.81 -0.2355  0.0055  0.2410  1449.6426  0.146778 -435.304155 -435.293894 -435.292950 -435.340361  35.756 -1726.701455 -1736.259672 -1746.335584 -1605.927308
102255  gdb_102256        C[NH2+]C(CC([O-])=O)C#C       2.55661    1.056780    0.777380   6.0206   75.34 -0.2515  0.0135  0.2650  1423.7355  0.146250 -439.080809 -439.071178 -439.070234 -439.115746  34.730 -1747.424940 -1757.379115 -1767.455027 -1626.214674
102256  gdb_102257                COC(CC(C)=O)C#C       2.57865    0.988490    0.815640   1.8317   79.01 -0.2458 -0.0134  0.2324  1471.6978  0.154196 -423.001054 -422.990227 -422.989283 -423.038277  37.462 -1845.982131 -1856.074986 -1866.743894 -1719.828977
102257  gdb_102258                COC(CC(C)=O)C#N       2.59911    0.990070    0.810460   2.9682   73.95 -0.2637 -0.0275  0.2362  1450.3720  0.143802 -439.107947 -439.097446 -439.096501 -439.144843  35.492 -1764.454279 -1773.862521 -1783.937806 -1644.473303
102258  gdb_102259                COC(CC(N)=O)C#C       2.60797    1.050570    0.777700   4.1183   75.49 -0.2392  0.0193  0.2584  1428.8890  0.144699 -439.073763 -439.063417 -439.062473 -439.110069  36.640 -1743.003511 -1752.509018 -1762.584930 -1622.652305
102259  gdb_102260                COC(CC(N)=O)C#N       2.62221    1.002160    0.837650   4.0797   70.23 -0.2640  0.0121  0.2761  1391.1255  0.133881 -455.179761 -455.169513 -455.168569 -455.216229  35.009 -1660.914039 -1669.591861 -1679.074777 -1547.041863
102260  gdb_102261                NC(=O)CC(CO)C#C       2.25013    1.141100    0.784070   5.3345   75.32 -0.2414  0.0056  0.2470  1409.5530  0.145748 -439.084926 -439.074842 -439.073897 -439.121096  36.276 -1750.008394 -1759.678308 -1769.753593 -1629.571847
102261  gdb_102262                NC(=O)CC(CO)C#N       2.78101    0.919710    0.808320   4.9205   69.19 -0.2659  0.0094  0.2753  1436.0308  0.134680 -455.189148 -455.178994 -455.178049 -455.225853  35.098 -1666.804466 -1675.541274 -1685.023562 -1553.081010
102262  gdb_102263                NC(=O)NC(CO)C#C       2.39639    1.034300    0.887130   2.7966   71.85 -0.2453  0.0461  0.2914  1362.9161  0.134103 -455.138844 -455.128633 -455.127689 -455.174906  36.439 -1635.238253 -1643.939293 -1653.422209 -1521.111309
102263  gdb_102264                NC(=O)NC(CO)C#N       2.43532    1.073210    0.888460   4.4173   66.36 -0.2666  0.0195  0.2861  1323.9439  0.123935 -471.248378 -471.238634 -471.237690 -471.284310  34.251 -1555.367653 -1563.472559 -1572.362479 -1447.536506
102264  gdb_102265                NC(=O)OC(CO)C#C       2.39083    1.084380    0.927840   2.7260   67.89 -0.2633  0.0257  0.2890  1306.0854  0.121635 -475.020450 -475.010531 -475.009587 -475.056501  35.103 -1573.215891 -1581.211611 -1590.101531 -1465.819608
102265  gdb_102266                NC(=O)OC(CO)C#N       2.38559    1.086930    0.927490   4.5955   62.95 -0.2881  0.0069  0.2951  1284.7623  0.111206 -491.125822 -491.116232 -491.115288 -491.161879  33.100 -1490.733598 -1498.046588 -1506.343512 -1389.718454
102266  gdb_102267        [NH3+]CC(CC([O-])=O)C#C       2.17927    1.160470    0.791120   6.6080   74.72 -0.2420  0.0260  0.2681  1397.6084  0.146831 -439.084422 -439.074841 -439.073897 -439.119454  34.794 -1749.692130 -1759.677681 -1769.753593 -1628.541477
102267  gdb_102268        [NH3+]CC(CC([O-])=O)C#N       2.18108    1.163230    0.793350   6.5731   69.60 -0.2573  0.0095  0.2668  1369.5667  0.136520 -455.190610 -455.181373 -455.180428 -455.225456  32.791 -1667.721884 -1677.034118 -1686.516406 -1552.831889
102268  gdb_102269                NCC(NC(N)=O)C#N       1.92892    1.292780    0.849700   6.4358   70.04 -0.2587  0.0299  0.2886  1345.7110  0.136910 -451.366735 -451.356987 -451.356043 -451.401935  34.830 -1617.366797 -1626.357746 -1635.840662 -1502.338750
102269  gdb_102270                NCC(OC(N)=O)C#N       1.90620    1.310770    0.903370   5.0510   66.25 -0.2575  0.0118  0.2692  1298.3003  0.123810 -471.247237 -471.237420 -471.236476 -471.283274  34.152 -1554.651665 -1562.710763 -1571.600683 -1446.886407
102270  gdb_102271                CC(=N)OC(CO)C=O       2.25874    1.170640    0.857200   2.9330   70.23 -0.2611 -0.0430  0.2182  1359.4588  0.144118 -476.227940 -476.217694 -476.216750 -476.264252  35.331 -1703.075114 -1712.642743 -1722.718655 -1582.471649
102271  gdb_102272                CC(=O)CC(CO)C=O       2.83315    0.932590    0.831920   2.7549   72.63 -0.2467 -0.0275  0.2192  1449.5721  0.155048 -460.189045 -460.178458 -460.177514 -460.225818  36.449 -1827.272323 -1837.515152 -1848.184060 -1700.580765
102272  gdb_102273                CC(=O)NC(CO)C=O       2.21532    1.131740    0.906820   1.0412   69.87 -0.2568 -0.0391  0.2177  1343.2964  0.144791 -476.262508 -476.252212 -476.251268 -476.298994  35.272 -1724.766845 -1734.303099 -1744.379011 -1604.272567
102273  gdb_102274                CC(=O)OC(CO)C=O       2.44030    1.163530    0.996530   2.4846   65.83 -0.2622 -0.0314  0.2308  1259.4934  0.131817 -496.137435 -496.127288 -496.126344 -496.173721  34.303 -1658.553350 -1667.294551 -1676.777467 -1544.671134
102274  gdb_102275                CCC(CC(C)=O)C=O       2.85251    0.932760    0.743910   5.0579   80.80 -0.2392 -0.0223  0.2169  1575.1911  0.178051 -424.265646 -424.254678 -424.253734 -424.302736  38.011 -2011.673372 -2023.454854 -2035.309754 -1872.065797
102275  gdb_102276                CCC(CC(N)=O)C=O       2.86484    0.955670    0.755380   6.0998   77.35 -0.2336 -0.0030  0.2306  1517.6966  0.167917 -440.337373 -440.326516 -440.325571 -440.374361  37.664 -1908.078539 -1919.040494 -1930.301770 -1774.784332
102276  gdb_102277                CCC(NC(C)=O)C=O       1.82539    1.306540    0.858540   1.5844   77.45 -0.2486 -0.0361  0.2125  1404.2500  0.167908 -440.339229 -440.328482 -440.327538 -440.376377  36.934 -1909.243196 -1920.274176 -1931.536080 -1776.049390
102277  gdb_102278                CCC(NC(N)=O)C=O       1.84034    1.325960    0.871890   1.9392   73.58 -0.2521 -0.0333  0.2187  1361.1981  0.157882 -456.401616 -456.391439 -456.390495 -456.437442  36.247 -1799.787428 -1810.286909 -1820.955817 -1672.141430
102278  gdb_102279                CCC(OC(C)=N)C=O       1.97531    1.275220    0.929580   2.2017   77.58 -0.2459 -0.0193  0.2266  1367.0832  0.167497 -440.311329 -440.300736 -440.299792 -440.347902  36.735 -1891.735695 -1902.863312 -1914.125216 -1758.181072
102279  gdb_102280                CCC(OC(C)=O)C=O       2.00387    1.279870    0.929850   3.0310   73.27 -0.2581 -0.0284  0.2297  1346.5014  0.155018 -460.216150 -460.205582 -460.204638 -460.252988  35.885 -1844.280954 -1854.535706 -1865.204614 -1717.630185
102280  gdb_102281                CCC(OC(N)=O)C=O       2.02440    1.294060    0.939430   2.6010   69.54 -0.2546 -0.0256  0.2290  1308.9876  0.144979 -476.280640 -476.270509 -476.269565 -476.316723  35.304 -1736.144838 -1745.784631 -1755.860543 -1615.397674
102281  gdb_102282                CCN(CC(=O)C)C=O       1.95931    1.331300    0.882250   1.9071   77.69 -0.2343 -0.0231  0.2112  1365.1960  0.168399 -440.332453 -440.321961 -440.321017 -440.369189  36.410 -1904.991195 -1916.182190 -1927.444094 -1771.538856
102282  gdb_102283                CCN(CC(=O)N)C=O       2.03895    1.328000    0.887460   2.5158   73.69 -0.2367  0.0078  0.2445  1329.7776  0.158995 -456.408903 -456.398983 -456.398039 -456.444674  35.246 -1804.360086 -1815.020837 -1825.689745 -1676.679575
102283  gdb_102284        CCN(CC([O-])=O)C=[NH2+]       2.17808    1.257670    0.869840   6.1344   74.97 -0.2331  0.0049  0.2381  1347.3837  0.159056 -456.388905 -456.379350 -456.378406 -456.424245  34.124 -1791.811161 -1802.700953 -1813.369861 -1663.860194
102284  gdb_102285        C[NH2+]C(CC([O-])=O)C=O       2.73033    1.025740    0.794750   4.2039   70.32 -0.2558 -0.0509  0.2049  1397.8767  0.146313 -476.260856 -476.251319 -476.250375 -476.296073  33.434 -1723.730200 -1733.742734 -1743.818646 -1602.439613
102285  gdb_102286                COC(CC(C)=O)C=O       2.02783    1.146970    0.815330   1.4407   73.57 -0.2462 -0.0314  0.2148  1441.8194  0.153868 -460.180838 -460.169931 -460.168987 -460.218600  36.453 -1822.122356 -1832.164383 -1842.833291 -1696.051405
102286  gdb_102287                COC(CC(N)=O)C=O       2.26864    1.089660    0.780410   4.9187   70.82 -0.2438 -0.0432  0.2006  1425.0453  0.144422 -476.251619 -476.241199 -476.240255 -476.288812  35.643 -1717.933899 -1727.392342 -1737.468255 -1597.883270
102287  gdb_102288                NC(=O)CC(CO)C=O       2.54169    1.018810    0.793830   1.7705   69.00 -0.2424 -0.0412  0.2011  1416.5672  0.145904 -476.260648 -476.250632 -476.249688 -476.296753  35.272 -1723.599678 -1733.311635 -1743.387547 -1602.866319
102288  gdb_102289                NC(=O)NC(CO)C=O       2.24393    1.138140    0.916980   1.6858   66.06 -0.2609 -0.0367  0.2242  1304.3700  0.134739 -492.325214 -492.315478 -492.314534 -492.360497  34.581 -1615.511253 -1624.509732 -1633.992648 -1500.639455
102289  gdb_102290                NC(=O)OC(CO)C=O       2.48962    1.164810    1.001920   2.2246   62.06 -0.2589 -0.0286  0.2303  1226.7575  0.121736 -512.201761 -512.192016 -512.191072 -512.237415  33.766 -1550.314323 -1558.418602 -1567.308522 -1442.412895
102290  gdb_102291                 CC(C)CC(CO)C#C       2.42341    0.862590    0.736370   1.5203   88.43 -0.2583  0.0451  0.3033  1663.8499  0.202651 -388.262182 -388.250929 -388.249985 -388.299073  41.108 -2145.832914 -2159.213288 -2172.254180 -1992.985527
102291  gdb_102292                 CC(C)CC(CO)C#N       2.55630    0.849720    0.759430   3.2018   82.68 -0.2817  0.0269  0.3085  1627.3384  0.192241 -404.372056 -404.361062 -404.360118 -404.408914  39.147 -2066.175666 -2078.829385 -2091.277281 -1919.684945
102292  gdb_102293                 CC(C)NC(CN)C#N       1.77820    1.131200    0.832070   4.5690   83.59 -0.2298  0.0338  0.2636  1515.8279  0.193428 -400.531314 -400.520325 -400.519381 -400.567899  39.464 -2005.236385 -2017.892614 -2030.340510 -1858.214164
102293  gdb_102294                 CC(C)NC(CO)C#N       2.31802    0.987120    0.816800   3.6720   80.16 -0.2350  0.0280  0.2630  1503.2086  0.180838 -420.408116 -420.397403 -420.396459 -420.444405  38.542 -1940.199470 -1952.140338 -1963.995238 -1799.729070
102294  gdb_102295                 CC(C)OC(CN)C#N       1.77553    1.212970    0.859410   3.3223   80.05 -0.2503  0.0196  0.2699  1456.1922  0.180540 -420.412336 -420.401417 -420.400473 -420.449163  38.678 -1942.847558 -1954.659160 -1966.514060 -1802.714758
102295  gdb_102296                 CC(C)OC(CO)C#C       2.10473    1.171530    0.838240   2.4227   81.54 -0.2566  0.0356  0.2922  1444.7794  0.178346 -424.182408 -424.171439 -424.170495 -424.219360  39.533 -1959.440778 -1971.221632 -1983.076532 -1819.746607
102296  gdb_102297                 CC(C)OC(CO)C#N       2.13540    1.076790    0.921410   4.3142   76.32 -0.2817  0.0160  0.2977  1406.5422  0.168066 -440.291041 -440.280396 -440.279452 -440.327657  37.561 -1879.004792 -1890.099779 -1901.361683 -1745.477152
102297  gdb_102298                 CC(O)CC(CO)C#C       2.57396    0.863760    0.759900   2.8984   81.10 -0.2555  0.0466  0.3021  1595.9761  0.179020 -424.191001 -424.179951 -424.179007 -424.227547  39.970 -1964.832963 -1976.562989 -1988.417889 -1824.884023
102298  gdb_102299                 CC(O)CC(CO)C#N       2.62655    0.865800    0.766400   3.5150   75.90 -0.2791  0.0296  0.3087  1567.3684  0.168701 -440.299588 -440.288848 -440.287904 -440.336056  37.973 -1884.368111 -1895.403485 -1906.665389 -1750.747600
102299  gdb_102300                 CCC(CC(C)C)C#C       1.79409    1.037730    0.786260   0.5381   95.14 -0.2574  0.0561  0.3135  1646.8679  0.225738 -352.339385 -352.327717 -352.326773 -352.376733  42.710 -2330.611724 -2345.509415 -2359.736299 -2164.936170
102300  gdb_102301                 CCC(CC(C)C)C#N       2.48472    0.856790    0.763120   3.7524   89.92 -0.3088  0.0358  0.3446  1682.6859  0.215447 -368.450528 -368.439192 -368.438248 -368.487652  40.620 -2251.750786 -2265.967629 -2279.601518 -2092.312044
102301  gdb_102302                 CCC(CC(C)O)C#C       2.35915    0.900800    0.742520   2.0712   88.83 -0.2523  0.0566  0.3090  1651.8357  0.202085 -388.266399 -388.254928 -388.253984 -388.303874  41.556 -2148.479119 -2161.722697 -2174.763589 -1995.998197
102302  gdb_102303                 CCC(CC(C)O)C#N       2.67755    0.921870    0.750550   4.2262   83.04 -0.2715  0.0385  0.3100  1602.9644  0.192048 -404.376123 -404.365158 -404.364214 -404.412597  39.295 -2068.727746 -2081.399662 -2093.847558 -1921.996061
102303  gdb_102304                 CCC(CN(C)C)C#N       2.58933    0.939260    0.729780   3.7373   87.61 -0.2216  0.0369  0.2585  1637.3564  0.204078 -384.477204 -384.466078 -384.465133 -384.514677  39.404 -2119.886044 -2133.345485 -2146.385749 -1967.043677
102304  gdb_102305                 CCC(NC(C)C)C#N       2.34209    0.944610    0.725940   4.7135   87.28 -0.2342  0.0357  0.2699  1648.7985  0.203628 -384.484801 -384.473501 -384.472557 -384.522205  40.448 -2124.653230 -2138.003484 -2151.044376 -1971.767565
102305  gdb_102306                 CCC(OC(C)C)C#C       1.73906    1.199570    0.852730   0.8008   88.76 -0.2571  0.0409  0.2980  1517.2038  0.201408 -388.262574 -388.251131 -388.250187 -388.299730  41.321 -2146.078897 -2159.340045 -2172.380937 -1993.397800
102306  gdb_102307                 CCC(OC(C)C)C#N       1.75798    1.198190    0.855260   3.4478   83.57 -0.2787  0.0222  0.3008  1491.6902  0.191083 -404.370187 -404.359077 -404.358133 -404.407204  39.319 -2065.002852 -2077.583780 -2090.031676 -1918.611905
102307  gdb_102308                 CN(C)CC(CO)C#N       2.67721    0.931520    0.731230   3.3762   80.35 -0.2270  0.0252  0.2522  1576.2947  0.180863 -420.398674 -420.387936 -420.386992 -420.435119  37.923 -1934.274530 -1946.199711 -1958.054611 -1793.902021
102308  gdb_102309                 CNC(CC(C)C)C#N       1.99967    1.002360    0.787030   4.9715   86.76 -0.2361  0.0341  0.2703  1580.7307  0.203959 -384.477996 -384.466690 -384.465746 -384.515089  40.243 -2120.383031 -2133.729520 -2146.770412 -1967.302211
102309  gdb_102310                 CNC(CC(C)O)C#N       2.48828    0.935360    0.758570   4.0417   80.29 -0.2415  0.0273  0.2688  1565.6066  0.180866 -420.408864 -420.397965 -420.397021 -420.445696  38.587 -1940.668846 -1952.492998 -1964.347899 -1800.539184
102310  gdb_102311                 CNC(CN(C)C)C#N       2.35851    0.952000    0.801840   4.7645   84.81 -0.2291  0.0316  0.2607  1553.8413  0.193047 -400.514448 -400.503585 -400.502641 -400.550802  38.511 -1994.652818 -2007.388113 -2019.836009 -1847.485642
102311  gdb_102312                 COC(CC(C)C)C#C       2.38257    0.917280    0.774420   0.7723   89.11 -0.2616  0.0380  0.2996  1621.1587  0.201784 -388.253829 -388.242431 -388.241487 -388.290894  40.997 -2140.591331 -2153.880717 -2166.921609 -1987.853131
102312  gdb_102313                 COC(CC(C)C)C#N       2.40930    0.916360    0.775190   3.4792   83.88 -0.2847  0.0182  0.3029  1594.6402  0.191433 -404.361198 -404.350101 -404.349156 -404.398240  39.025 -2059.362174 -2071.951259 -2084.398528 -1912.986914
102313  gdb_102314                 COC(CC(C)O)C#C       2.45244    0.932310    0.784910   1.0047   82.13 -0.2551  0.0414  0.2965  1560.1631  0.178252 -424.181338 -424.170189 -424.169245 -424.217930  39.854 -1958.769344 -1970.437246 -1982.292146 -1818.849269
102314  gdb_102315                 COC(CC(C)O)C#N       2.46127    0.929810    0.785470   3.0935   76.91 -0.2794  0.0197  0.2991  1535.0955  0.167992 -440.288852 -440.278093 -440.277149 -440.325261  37.764 -1877.631175 -1888.654625 -1899.916529 -1743.973640
102315  gdb_102316                 COC(CN(C)C)C#N       2.57535    0.991240    0.775430   3.3060   80.80 -0.2203  0.0190  0.2392  1539.2426  0.179815 -420.387536 -420.376450 -420.375505 -420.425167  38.018 -1927.285334 -1938.992142 -1950.846415 -1787.657052
102316  gdb_102317                 CC(C)CC(CO)C=O       2.46236    0.893610    0.762920   3.7466   82.87 -0.2439 -0.0165  0.2274  1614.0378  0.202270 -425.438459 -425.427100 -425.426156 -425.475572  40.208 -2119.772465 -2133.085696 -2146.126588 -1966.808361
102317  gdb_102318                 CC(C)OC(CO)C=O       2.16064    1.104120    0.802850   3.7881   76.04 -0.2429 -0.0294  0.2135  1476.9969  0.178241 -461.362792 -461.351819 -461.350875 -461.400222  38.455 -1935.957509 -1947.735225 -1959.590125 -1796.307263
102318  gdb_102319                 CC(O)CC(CO)C=O       2.38314    0.903610    0.769430   3.2954   75.49 -0.2436 -0.0213  0.2223  1567.4436  0.179003 -461.366971 -461.356011 -461.355067 -461.403659  38.826 -1938.579869 -1950.365743 -1962.220643 -1798.464012
102319  gdb_102320                 CCC(CC(C)C)C=O       2.40480    0.879800    0.754430   2.5392   89.89 -0.2453 -0.0193  0.2260  1689.5534  0.225596 -389.518179 -389.506507 -389.505563 -389.556010  41.539 -2306.130716 -2321.025269 -2335.252153 -2140.502225
102320  gdb_102321                 CCC(CC(C)O)C=O       2.66752    0.919760    0.726010   3.2147   83.66 -0.2326 -0.0011  0.2314  1635.9399  0.201900 -425.446122 -425.434712 -425.433768 -425.483405  40.441 -2124.581067 -2137.862295 -2150.903187 -1971.723639
102321  gdb_102322                 CCC(OC(C)C)C=O       1.79652    1.108810    0.825360   2.1462   83.52 -0.2410 -0.0284  0.2126  1545.8962  0.201148 -425.441840 -425.430363 -425.429418 -425.479662  40.252 -2121.894073 -2135.133258 -2148.173523 -1969.374873
102322  gdb_102323                 CCN(CC(C)C)C=O       1.90895    1.125280    0.832630   3.7335   87.25 -0.2373  0.0321  0.2694  1537.8106  0.215466 -405.588223 -405.576973 -405.576029 -405.625562  40.137 -2201.479785 -2215.749967 -2229.383855 -2041.919934
102323  gdb_102324                 CCN(CC(C)O)C=O       1.89641    1.162700    0.846190   3.0204   80.61 -0.2344  0.0351  0.2695  1479.4222  0.192075 -441.515656 -441.504686 -441.503742 -441.552507  38.945 -2019.610106 -2032.278258 -2044.726154 -1872.858969
102324  gdb_102325                 COC(CC(C)C)C=O       2.10223    0.945370    0.780530   2.0344   83.87 -0.2427 -0.0291  0.2137  1613.6836  0.201522 -425.432830 -425.421370 -425.420426 -425.470557  39.968 -2116.240217 -2129.490070 -2142.530962 -1963.661404
102325  gdb_102326                 COC(CC(C)O)C=O       2.05915    0.997720    0.795830   1.3482   76.79 -0.2421 -0.0286  0.2135  1540.9492  0.178049 -461.360369 -461.349223 -461.348279 -461.397753  38.689 -1934.437055 -1946.106212 -1957.961112 -1794.757944
102326  gdb_102327                CCC(CC)(C#C)C#C       1.78019    1.380940    1.154420   0.5467   90.06 -0.2608  0.0321  0.2929  1276.9619  0.178135 -349.893507 -349.882525 -349.881581 -349.928838  40.689 -2051.504506 -2063.278457 -2075.133357 -1911.305190
102327  gdb_102328                CCC(CC)(C#C)C#N       1.63949    1.502490    1.134020   3.8918   84.88 -0.2818  0.0147  0.2965  1250.8753  0.168040 -365.998676 -365.988102 -365.987157 -366.033823  38.555 -1968.894829 -1980.035624 -1991.296900 -1834.957425
102328  gdb_102329                CCC(CC)(C#N)C#N       1.83685    1.392740    1.165380   4.2471   79.65 -0.3310 -0.0092  0.3218  1226.8488  0.157449 -382.106175 -382.095837 -382.094893 -382.141314  36.613 -1887.747247 -1898.146954 -1908.815862 -1760.182198
102329  gdb_102330                CCC(CN)(C#N)C#N       1.84822    1.413300    1.172010   5.0824   76.28 -0.2649 -0.0052  0.2598  1196.8038  0.146539 -398.146998 -398.136681 -398.135737 -398.182161  36.250 -1764.759876 -1774.283580 -1784.359492 -1643.587261
102330  gdb_102331                CCC(CO)(C#C)C#C       1.79261    1.407630    1.172860   1.8847   83.10 -0.2579  0.0345  0.2925  1222.6023  0.154347 -385.810854 -385.799915 -385.798971 -385.846344  39.554 -1863.305772 -1873.328973 -1883.997881 -1736.321168
102331  gdb_102332                CCC(CO)(C#C)C#N       1.70972    1.492150    1.145740   2.9896   77.98 -0.2783  0.0085  0.2868  1199.2864  0.144803 -401.922883 -401.912598 -401.911654 -401.958003  37.040 -1785.000806 -1794.545218 -1804.621130 -1664.161398
102332  gdb_102333                CCC(CO)(C#N)C#N       1.85190    1.427510    1.186800   5.5631   72.81 -0.3047 -0.0072  0.2975  1169.9844  0.133644 -418.023344 -418.013067 -418.012123 -418.058588  35.467 -1699.436817 -1708.097068 -1717.579984 -1585.052593
102333  gdb_102334                CCC(NC)(C#C)C#N       1.67453    1.535570    1.163930   4.4145   81.54 -0.2446  0.0048  0.2494  1213.5182  0.156255 -382.030416 -382.019870 -382.018926 -382.065544  38.134 -1840.207793 -1850.476978 -1861.145886 -1712.635841
102334  gdb_102335                CCC(C#N)(C#N)NC       1.83596    1.437370    1.201900   3.9789   76.61 -0.2711 -0.0151  0.2560  1188.2957  0.145963 -398.139389 -398.129130 -398.128186 -398.174455  36.080 -1759.985160 -1769.545260 -1779.621172 -1638.751676
102335  gdb_102336                CCC(C#C)(C#C)OC       1.75100    1.365420    1.303240   0.7825   83.65 -0.2648  0.0135  0.2783  1207.1804  0.154004 -385.806225 -385.795461 -385.794516 -385.841500  39.076 -1860.401033 -1870.534048 -1881.202329 -1733.281514
102336  gdb_102337                CCC(OC)(C#C)C#N       1.72373    1.558440    1.178350   3.2339   78.38 -0.2830 -0.0067  0.2763  1184.7671  0.143478 -401.907669 -401.897201 -401.896257 -401.942883  37.146 -1775.453884 -1784.883462 -1794.959374 -1654.673462
102337  gdb_102338                CCC(C#N)(C#N)OC       1.78975    1.382740    1.311410   3.1909   73.40 -0.3133 -0.0277  0.2856  1158.1019  0.133161 -418.014993 -418.004857 -418.003913 -418.050004  35.170 -1694.196489 -1702.945219 -1712.428135 -1579.666056
102338  gdb_102339                CNC(CN)(C#C)C#N       1.73565    1.509560    1.168020   3.6603   78.82 -0.2479  0.0022  0.2501  1186.2493  0.146172 -398.078213 -398.067898 -398.066953 -398.113217  37.257 -1721.596669 -1731.121628 -1741.196913 -1600.324280
102339  gdb_102340                CNC(CN)(C#N)C#N       1.75666    1.377770    1.285270   3.5701   73.94 -0.2674 -0.0184  0.2490  1160.4314  0.135468 -414.183886 -414.173844 -414.172900 -414.218709  35.438 -1639.303257 -1648.110345 -1657.593261 -1524.294662
102340  gdb_102341                CNC(CO)(C#C)C#N       1.72252    1.553100    1.180900   4.9275   74.93 -0.2688 -0.0025  0.2663  1157.9736  0.133603 -417.956350 -417.946309 -417.945365 -417.991188  36.043 -1657.397479 -1666.205822 -1675.688738 -1542.758487
102341  gdb_102342                CNC(CO)(C#N)C#N       1.85052    1.457060    1.211660   3.9781   69.64 -0.2774 -0.0206  0.2568  1138.7720  0.122624 -434.058960 -434.048998 -434.048054 -434.093858  34.620 -1573.182006 -1581.150743 -1590.040663 -1464.958039
102342  gdb_102343                COC(CN)(C#C)C#N       1.77341    1.524360    1.189990   4.0733   75.40 -0.2509 -0.0125  0.2384  1158.7459  0.132870 -417.952231 -417.941885 -417.940941 -417.987563  36.558 -1654.812769 -1663.429723 -1672.912639 -1540.483767
102343  gdb_102344                COC(CN)(C#N)C#N       1.78472    1.402870    1.334890   4.1391   70.06 -0.2669 -0.0248  0.2421  1126.6311  0.122347 -434.056070 -434.046023 -434.045078 -434.090956  34.738 -1571.368505 -1579.283903 -1588.173196 -1463.137007
102344  gdb_102345                COC(CO)(C#C)C#C       1.79375    1.473840    1.229610   1.9610   76.37 -0.2656  0.0043  0.2699  1158.5815  0.130814 -421.727176 -421.716756 -421.715812 -421.762204  37.501 -1674.463841 -1683.034986 -1692.517902 -1560.304266
102345  gdb_102346                COC(CO)(C#C)C#N       1.73962    1.589360    1.194640   3.8128   71.40 -0.2785 -0.0128  0.2658  1132.7616  0.120247 -437.828187 -437.818059 -437.817115 -437.863259  35.577 -1589.244981 -1597.110179 -1606.000099 -1481.490391
102346  gdb_102347                COC(CO)(C#N)C#N       1.84423    1.505950    1.254110   4.2225   66.29 -0.3052 -0.0290  0.2761  1104.5119  0.109192 -453.931589 -453.921403 -453.920459 -453.966989  34.104 -1505.526495 -1512.466117 -1520.763041 -1404.355102
102347  gdb_102348              C(C(CN)(C#N)C#N)N       1.85294    1.436170    1.177630   5.9684   72.88 -0.2579 -0.0017  0.2563  1167.8334  0.135503 -414.187059 -414.176694 -414.175750 -414.222398  35.945 -1641.294343 -1649.898746 -1659.381662 -1526.609543
102348  gdb_102349                NCC(CO)(C#C)C#N       1.69548    1.570220    1.153630   5.4921   74.62 -0.2680  0.0095  0.2776  1160.2302  0.134908 -417.965303 -417.955486 -417.954542 -417.999818  35.710 -1663.015567 -1671.964473 -1681.447389 -1548.173890
102349  gdb_102350              C(C(CO)(C#N)C#N)N       1.87286    1.427050    1.182700   5.1192   69.33 -0.2699 -0.0109  0.2591  1145.9988  0.123282 -434.066728 -434.056776 -434.055832 -434.101631  34.676 -1578.056496 -1586.031508 -1594.921428 -1469.835666
102350  gdb_102351                C#CC(CO)(CO)C#C       1.80630    1.434700    1.190190   3.2082   76.19 -0.2541  0.0375  0.2916  1169.6612  0.130466 -421.727052 -421.716116 -421.715172 -421.762798  38.456 -1674.386030 -1682.633381 -1692.116297 -1560.677006
102351  gdb_102352                C#CC(CO)(CO)C#N       1.67337    1.601220    1.155850   1.9576   71.01 -0.2748  0.0056  0.2803  1141.0612  0.121689 -437.844263 -437.834357 -437.833413 -437.879231  35.371 -1599.332816 -1607.337321 -1616.227241 -1491.512964
102352  gdb_102353              C(C(CO)(C#N)C#N)O       1.86728    1.463630    1.207140   6.8801   66.08 -0.3012 -0.0044  0.2969  1114.8038  0.109737 -453.939315 -453.929063 -453.928119 -453.974749  34.359 -1510.374630 -1517.272836 -1525.569760 -1409.224572
102353  gdb_102354                CCC(CC)(C=O)C#C       1.71413    1.492790    1.089140   2.2820   85.18 -0.2489 -0.0304  0.2185  1266.6395  0.178498 -387.072409 -387.061578 -387.060633 -387.107935  39.374 -2027.091268 -2038.959346 -2050.813619 -1886.758293
102354  gdb_102355                CCC(CC)(C=O)C#N       1.79773    1.473300    1.093330   2.2734   79.27 -0.2736 -0.0510  0.2226  1246.2973  0.167648 -403.181017 -403.170217 -403.169272 -403.217583  37.555 -1946.639595 -1957.637945 -1968.899221 -1813.336603
102355  gdb_102356                CCC(CO)(C=O)C#C       1.73642    1.453300    1.132630   3.3858   77.71 -0.2437 -0.0217  0.2219  1217.7341  0.154669 -422.992456 -422.981628 -422.980683 -423.028469  38.252 -1840.586808 -1850.679036 -1861.347316 -1713.674368
102356  gdb_102357                CCC(CO)(C=O)C#N       1.86924    1.444560    1.112800   2.1648   72.33 -0.2716 -0.0517  0.2199  1193.9884  0.144573 -439.103559 -439.093175 -439.092231 -439.139433  36.013 -1761.700770 -1771.182431 -1781.258343 -1641.078480
102357  gdb_102358                CCC(NC)(C=O)C#N       1.86683    1.334350    1.286010   4.5212   76.28 -0.2616 -0.0457  0.2159  1193.1713  0.156373 -419.217009 -419.206429 -419.205485 -419.252717  36.886 -1820.620727 -1830.867949 -1841.536857 -1693.156706
102358  gdb_102359                CCC(OC)(C=O)C#C       1.60802    1.537470    1.235790   1.3612   78.49 -0.2463 -0.0419  0.2045  1197.7344  0.153883 -422.983603 -422.972821 -422.971877 -423.019442  37.979 -1835.031471 -1845.152564 -1855.821472 -1708.009845
102359  gdb_102360                CCC(OC)(C=O)C#N       1.69512    1.413180    1.324750   4.0021   73.12 -0.2698 -0.0538  0.2161  1171.8775  0.143382 -439.092025 -439.081497 -439.080552 -439.127880  36.057 -1754.463081 -1763.854380 -1773.929665 -1633.828868
102360  gdb_102361                CNC(CO)(C=O)C#C       1.93868    1.426410    1.152280   2.2527   75.37 -0.2325 -0.0401  0.1924  1175.5919  0.144525 -439.035879 -439.025694 -439.024750 -439.070932  36.593 -1719.230960 -1728.837496 -1738.913408 -1598.093486
102361  gdb_102362                CNC(CO)(C=O)C#N       1.86221    1.353710    1.311630   4.3212   69.19 -0.2671 -0.0471  0.2200  1141.5972  0.132915 -455.138033 -455.127696 -455.126752 -455.173771  35.478 -1634.729343 -1643.351317 -1652.834233 -1520.399086
102362  gdb_102363                COC(CO)(C=O)C#C       1.76417    1.630890    1.143040   3.9546   71.12 -0.2557 -0.0400  0.2157  1148.5182  0.130664 -458.908331 -458.897855 -458.896911 -458.944059  36.428 -1651.464381 -1659.999758 -1669.482674 -1537.488039
102363  gdb_102364                COC(CO)(C=O)C#N       1.85408    1.375950    1.344840   3.5285   65.68 -0.2718 -0.0574  0.2145  1114.9900  0.119949 -475.011878 -475.001568 -475.000624 -475.047849  34.682 -1567.836884 -1575.587248 -1584.477168 -1460.390401
102364  gdb_102365                C#CC(CO)(CO)C=O       1.65868    1.525580    1.200220   3.5195   70.93 -0.2550 -0.0370  0.2181  1151.7148  0.132197 -458.919868 -458.909705 -458.908761 -458.955370  36.065 -1658.703952 -1667.435740 -1676.918656 -1544.585793
102365  gdb_102366              C(C(CO)(C=O)C#N)O       2.02646    1.372350    1.149940   3.1967   65.48 -0.2811 -0.0671  0.2139  1138.9366  0.121857 -475.025464 -475.015733 -475.014789 -475.060282  34.014 -1576.362221 -1584.475913 -1593.365833 -1468.192220
102366  gdb_102367                CCC(CC)(C=O)C=O       1.77684    1.503940    1.040130   1.9004   79.20 -0.2512 -0.0504  0.2009  1272.6016  0.178173 -424.247660 -424.236693 -424.235748 -424.284121  38.348 -2000.386995 -2012.169104 -2024.023377 -1860.384717
102367  gdb_102368                CCC(CO)(C=O)C=O       1.80575    1.546240    1.064310   2.6374   72.09 -0.2482 -0.0488  0.1994  1207.7048  0.154728 -460.170627 -460.159833 -460.158888 -460.207061  37.097 -1815.714862 -1825.827797 -1836.496077 -1688.810579
102368  gdb_102369                CCC(C=O)(C=O)NC       1.91894    1.383990    1.174430   1.8778   76.01 -0.2321 -0.0427  0.1894  1214.4202  0.166966 -440.288168 -440.277394 -440.276450 -440.324023  37.677 -1877.201959 -1888.215997 -1899.477901 -1743.196784
102369  gdb_102370                CCC(C=O)(C=O)OC       1.82830    1.367250    1.234070   1.6119   73.18 -0.2414 -0.0529  0.1886  1195.8426  0.154082 -460.164392 -460.153744 -460.152800 -460.200176  36.802 -1811.802343 -1822.006894 -1832.675803 -1684.490180
102370  gdb_102371                CNC(CO)(C=O)C=O       1.86583    1.438330    1.219650   3.2985   68.63 -0.2341 -0.0384  0.1958  1154.5066  0.143232 -476.207848 -476.197085 -476.196141 -476.244436  36.464 -1690.467203 -1699.710410 -1709.786322 -1570.036931
102371  gdb_102372                COC(CO)(C=O)C=O       1.90048    1.402060    1.263630   3.3381   65.44 -0.2406 -0.0447  0.1959  1132.5856  0.130237 -496.082203 -496.071449 -496.070505 -496.119293  35.711 -1623.894773 -1632.255075 -1641.737992 -1510.517074
102372  gdb_102373              C(C(CO)(C=O)C=O)O       1.78819    1.677380    1.077660   1.9844   64.77 -0.2475 -0.0427  0.2048  1143.0788  0.130859 -496.091371 -496.080590 -496.079646 -496.128281  35.897 -1629.647776 -1637.991135 -1647.474051 -1516.157125
102373  gdb_102374                 CCC(CC)(CC)C#C       1.62819    1.454410    1.029810   0.5590   94.34 -0.2570  0.0597  0.3167  1382.1690  0.226069 -352.335771 -352.324278 -352.323334 -352.371676  43.067 -2328.343907 -2343.351412 -2357.578296 -2161.762857
102374  gdb_102375                 CCC(CC)(CC)C#N       1.65006    1.455570    1.036570   3.9395   88.89 -0.3070  0.0430  0.3500  1356.1314  0.215811 -368.445841 -368.434631 -368.433687 -368.481847  40.984 -2248.809651 -2263.105561 -2276.739449 -2088.669354
102375  gdb_102376                 CCC(CC)(CO)C#C       1.67737    1.475890    1.044400   1.1956   87.37 -0.2599  0.0502  0.3101  1324.8450  0.202275 -388.259860 -388.248346 -388.247402 -388.296480  41.938 -2144.375838 -2157.592433 -2170.633325 -1991.358396
102376  gdb_102377                 CCC(CC)(CO)C#N       1.67993    1.475940    1.046030   3.2348   81.85 -0.2807  0.0315  0.3122  1301.1872  0.192327 -404.370186 -404.359235 -404.358291 -404.405986  39.629 -2065.002225 -2077.682927 -2090.130823 -1917.847599
102377  gdb_102378                 CCC(CC)(C#N)NC       1.65869    1.506730    1.066210   4.3686   85.64 -0.2361  0.0341  0.2702  1315.2786  0.204296 -384.480684 -384.469608 -384.468663 -384.516355  40.485 -2122.069776 -2135.560592 -2148.600856 -1968.096637
102378  gdb_102379                 CCC(CC)(C#C)OC       1.75543    1.501560    1.076660   1.3613   87.46 -0.2502  0.0448  0.2950  1304.9181  0.201448 -388.250605 -388.239193 -388.238249 -388.286520  41.708 -2138.568242 -2151.848843 -2164.889735 -1985.108406
102379  gdb_102380                 CCC(CC)(C#N)OC       1.70665    1.379930    1.189130   3.2375   82.46 -0.2776  0.0233  0.3008  1279.3967  0.191043 -404.362439 -404.351211 -404.350267 -404.398626  39.790 -2060.140912 -2072.647794 -2085.095690 -1913.229133
102380  gdb_102381                 CCC(CN)(NC)C#N       1.68823    1.523070    1.071520   4.5587   82.35 -0.2297  0.0331  0.2628  1284.8793  0.193475 -400.525344 -400.514247 -400.513303 -400.561268  39.978 -2001.490156 -2014.078614 -2026.526510 -1854.053152
102381  gdb_102382                 CCC(CN)(OC)C#N       1.71152    1.395060    1.211480   4.2528   79.09 -0.2425  0.0275  0.2700  1246.0052  0.180530 -420.403135 -420.392102 -420.391158 -420.438991  39.168 -1937.073847 -1948.813913 -1960.668813 -1796.331736
102382  gdb_102383                 CCC(CO)(CO)C#C       1.76229    1.446620    1.055170   1.6929   80.11 -0.2556  0.0395  0.2951  1271.3026  0.179657 -424.186526 -424.175619 -424.174675 -424.222618  39.882 -1962.024860 -1973.844620 -1985.699520 -1821.791031
102383  gdb_102384                 CCC(CO)(CO)C#N       1.69085    1.504370    1.054530   2.1190   74.83 -0.2789  0.0204  0.2993  1248.5821  0.168901 -440.292453 -440.281677 -440.280733 -440.328942  38.232 -1879.890835 -1890.903618 -1902.165522 -1746.283501
102384  gdb_102385                 CCC(CO)(NC)C#N       1.69157    1.535940    1.071050   2.5907   78.84 -0.2506  0.0248  0.2754  1261.0362  0.181049 -420.407471 -420.396612 -420.395668 -420.443174  38.997 -1939.794726 -1951.643979 -1963.498879 -1798.956606
102385  gdb_102386                 CCC(CO)(OC)C#C       1.77198    1.535100    1.093230   2.1917   80.27 -0.2554  0.0371  0.2925  1246.4628  0.178098 -424.173086 -424.161917 -424.160973 -424.209271  40.174 -1953.591139 -1965.246491 -1977.101391 -1813.415669
102386  gdb_102387                 CCC(CO)(OC)C#N       1.69333    1.574490    1.094760   2.5230   75.22 -0.2809  0.0112  0.2921  1231.1456  0.168022 -440.284171 -440.273353 -440.272409 -440.319937  38.231 -1874.693805 -1885.680233 -1896.942137 -1740.632782
102387  gdb_102388                 CNC(CN)(CN)C#N       1.74445    1.524930    1.075560   3.9230   78.59 -0.2387  0.0312  0.2699  1250.3311  0.183018 -416.569653 -416.558686 -416.557742 -416.605764  39.284 -1880.690281 -1892.471135 -1904.326035 -1739.747995
102388  gdb_102389                 CNC(CN)(CO)C#N       1.74803    1.526100    1.076460   2.5531   74.95 -0.2420  0.0230  0.2651  1229.9719  0.170318 -436.448885 -436.438076 -436.437132 -436.485007  38.453 -1817.178213 -1828.169660 -1839.431564 -1682.980393
102389  gdb_102390                 CNC(CO)(CO)C#N       1.76952    1.543510    1.095190   3.6013   71.59 -0.2553  0.0205  0.2758  1196.7962  0.157930 -456.327898 -456.317516 -456.316572 -456.363278  37.128 -1753.528720 -1763.899561 -1774.568469 -1625.602853
102390  gdb_102391                 COC(CN)(CN)C#N       1.70502    1.425210    1.230540   4.2385   75.47 -0.2331  0.0236  0.2567  1211.3811  0.169839 -436.445786 -436.434875 -436.433930 -436.481537  38.596 -1815.233562 -1826.161004 -1837.422281 -1680.802937
102391  gdb_102392                 COC(CN)(CO)C#N       1.92630    1.307080    1.236420   1.6099   71.75 -0.2485  0.0110  0.2595  1190.0512  0.157329 -456.328681 -456.317985 -456.317041 -456.364308  37.700 -1754.020059 -1764.193863 -1774.862771 -1626.249187
102392  gdb_102393                 COC(CO)(CO)C#C       1.88202    1.465750    1.101580   2.4902   73.53 -0.2519  0.0248  0.2767  1202.4405  0.155722 -460.099735 -460.089182 -460.088238 -460.135306  38.082 -1771.229494 -1781.493658 -1792.162566 -1643.783671
102393  gdb_102394                 COC(CO)(CO)C#N       1.83085    1.533300    1.114620   4.0693   68.28 -0.2733  0.0127  0.2860  1171.9294  0.144937 -476.200936 -476.190683 -476.189739 -476.235982  36.434 -1686.129861 -1695.693098 -1705.769010 -1564.731970
102394  gdb_102395               C(C(CO)(CO)C#N)N       1.89925    1.392260    1.067090   4.2883   71.45 -0.2660  0.0259  0.2919  1215.6938  0.159202 -456.336258 -456.326110 -456.325166 -456.371232  36.766 -1758.774695 -1769.292373 -1779.961281 -1630.594059
102395  gdb_102396                 C#CC(CO)(CO)CO       1.80353    1.422100    1.141290   3.1209   73.21 -0.2470  0.0354  0.2823  1194.5706  0.156869 -460.107374 -460.097079 -460.096135 -460.142268  38.163 -1776.023035 -1786.449097 -1797.118005 -1648.152388
102396  gdb_102397               C(C(CO)(CO)C#N)O       1.83630    1.446330    1.072220   5.9748   67.89 -0.2732  0.0223  0.2954  1193.2785  0.145746 -476.210346 -476.199925 -476.198981 -476.245921  36.762 -1692.034720 -1701.492536 -1711.568448 -1570.968781
102397  gdb_102398                 CCC(CC)(CC)C=O       1.66430    1.464290    0.991550   2.5243   88.48 -0.2434 -0.0216  0.2219  1381.7086  0.225843 -389.512278 -389.500656 -389.499712 -389.549211  41.971 -2302.427785 -2317.353714 -2331.580598 -2136.235791
102398  gdb_102399                 CCC(CC)(CO)C=O       1.69439    1.500720    1.011600   2.8512   81.49 -0.2403 -0.0178  0.2225  1317.7094  0.202269 -425.436016 -425.424558 -425.423613 -425.473122  40.739 -2118.239461 -2131.490568 -2144.530833 -1965.270964
102399  gdb_102400                 CCC(CC)(C=O)OC       1.60627    1.311570    1.249230   1.7963   81.94 -0.2396 -0.0294  0.2102  1303.3279  0.201558 -425.431217 -425.419831 -425.418887 -425.467710  40.507 -2115.228045 -2128.524333 -2141.565225 -1961.874886
102400  gdb_102401                 CCC(CO)(CO)C=O       1.87502    1.384200    1.038930   2.8001   74.41 -0.2524 -0.0344  0.2181  1262.9197  0.179922 -461.362847 -461.352174 -461.351230 -461.398443  38.581 -1935.992022 -1947.957991 -1959.812891 -1795.190925
102401  gdb_102402                 CCC(CO)(OC)C=O       1.85683    1.445800    1.116720   2.7972   74.85 -0.2481 -0.0420  0.2061  1232.7566  0.178734 -461.355570 -461.344770 -461.343825 -461.391174  38.671 -1931.425639 -1943.311914 -1955.166187 -1790.629562
102402  gdb_102403                 COC(CO)(CO)C=O       1.99548    1.346610    1.181750   1.3047   67.82 -0.2498 -0.0489  0.2010  1176.8718  0.155731 -497.280600 -497.270105 -497.269160 -497.316290  36.972 -1748.048056 -1758.347989 -1769.016269 -1620.420883
102403  gdb_102404               C(C(CO)(CO)C=O)O       2.09141    1.322030    1.046220   1.7164   67.54 -0.2591 -0.0417  0.2175  1210.3234  0.157038 -497.288704 -497.278525 -497.277581 -497.323860  36.656 -1753.133389 -1763.631615 -1774.300523 -1625.171126
102404  gdb_102405                  CCC(CC)(CC)CC       1.49219    1.492160    0.941560   0.0001   98.32 -0.2894  0.0683  0.3576  1499.3539  0.273944 -354.771950 -354.760047 -354.759102 -354.808244  45.360 -2601.364915 -2619.669352 -2636.267593 -2408.286043
102405  gdb_102406                  CCC(CC)(CC)CO       1.53736    1.509830    0.957340   1.2614   91.43 -0.2624  0.0655  0.3278  1437.2163  0.250015 -390.696549 -390.684492 -390.683548 -390.734374  44.297 -2417.716876 -2434.146944 -2449.559820 -2238.713659
102406  gdb_102407                  CCC(CC)(CC)OC       1.60673    1.213550    1.185400   1.0724   91.89 -0.2435  0.0809  0.3244  1417.4245  0.249064 -390.693798 -390.681711 -390.680767 -390.730651  44.267 -2415.990599 -2432.401842 -2447.814718 -2236.377443
102407  gdb_102408                  CCC(CC)(CO)CO       1.64300    1.444370    0.961160   0.3127   83.95 -0.2581  0.0498  0.3079  1386.3336  0.226573 -426.620397 -426.608693 -426.607749 -426.656821  43.069 -2233.597578 -2248.471424 -2262.698308 -2066.830158
102408  gdb_102409                  CCC(CC)(CO)OC       1.65123    1.544100    1.006430   0.2914   84.59 -0.2468  0.0667  0.3135  1356.6802  0.225392 -426.617889 -426.605804 -426.604859 -426.655347  43.103 -2232.023785 -2246.658550 -2260.884807 -2065.905210
102409  gdb_102410                  CCC(CO)(CO)CO       1.86416    1.350410    0.979600   2.9480   77.09 -0.2507  0.0465  0.2972  1325.8518  0.203520 -462.546287 -462.534990 -462.534046 -462.582228  41.348 -2050.759653 -2064.111162 -2077.152054 -1896.804085
102410  gdb_102411                  CCC(CO)(CO)OC       1.68979    1.554780    1.014210   3.4174   77.03 -0.2532  0.0505  0.3037  1300.3460  0.202608 -462.542499 -462.531037 -462.530092 -462.578907  41.336 -2048.382649 -2061.630619 -2074.670883 -1894.720127
102411  gdb_102412                  COC(CO)(CO)CO       1.78526    1.431630    1.090290   0.1992   70.16 -0.2458  0.0483  0.2941  1237.7656  0.180189 -498.467468 -498.456648 -498.455704 -498.503030  39.265 -1864.966788 -1876.839886 -1888.694786 -1723.888332
102412  gdb_102413                C(C(CO)(CO)CO)O       1.62596    1.625950    1.005340   0.0004   70.58 -0.2431  0.0665  0.3095  1253.8886  0.179089 -498.467717 -498.455886 -498.454942 -498.504719  40.999 -1865.123038 -1876.361724 -1888.216624 -1724.948195
102413  gdb_102414                  CNC(=NCC#C)CO       2.18047    1.153060    0.831070   4.1399   80.59 -0.2354  0.0227  0.2580  1409.8191  0.156841 -419.165024 -419.154577 -419.153633 -419.200823  37.164 -1787.999672 -1798.330352 -1808.999260 -1660.592754
102414  gdb_102415                  CNC(=NCC#N)CO       2.16620    1.103100    0.830600   3.7533   76.13 -0.2305  0.0177  0.2482  1408.4450  0.146378 -435.271715 -435.261275 -435.260331 -435.308047  35.781 -1706.345063 -1715.790956 -1725.866868 -1585.649982
102415  gdb_102416                  CNC(=NCC#C)OC       2.33421    1.158210    0.855910   1.5963   80.83 -0.2215  0.0457  0.2671  1393.0885  0.156853 -419.171092 -419.160457 -419.159513 -419.207097  37.160 -1791.807396 -1802.020105 -1812.689013 -1664.529746
102416  gdb_102417                  CNC(=NCC#N)OC       3.00250    1.121190    0.901380   4.3917   75.77 -0.2427  0.0139  0.2566  1309.8957  0.146280 -435.269287 -435.258798 -435.257854 -435.305947  35.086 -1704.821471 -1714.236616 -1724.312528 -1584.332213
102417  gdb_102418                  CNC(=NCC=O)OC       3.37207    0.787320    0.684880   4.7050   77.59 -0.2266 -0.0122  0.2144  1652.6962  0.155774 -456.340725 -456.329573 -456.328629 -456.380342  36.228 -1761.577778 -1771.465437 -1782.134345 -1636.310666
102418  gdb_102419                  CCC(CC)C#CC#C       1.84499    0.943990    0.651860   1.1532  101.48 -0.2398 -0.0088  0.2310  1759.8233  0.179341 -349.917197 -349.906212 -349.905268 -349.953781  39.437 -2066.370194 -2078.142263 -2089.997163 -1926.957147
102419  gdb_102420                  CCC(CC)C#CC#N       2.45392    0.768060    0.604910   5.4881   94.67 -0.2800 -0.0343  0.2457  1834.5966  0.169319 -366.016927 -366.006321 -366.005377 -366.053526  37.111 -1980.347495 -1991.468210 -2002.730114 -1847.321235
102420  gdb_102421                  CCC(CO)C#CC#C       2.56199    0.763210    0.606190   1.4878   94.39 -0.2416 -0.0110  0.2305  1805.0615  0.155949 -385.837739 -385.826974 -385.826030 -385.874080  38.176 -1880.176351 -1890.308739 -1900.977647 -1753.725758
102421  gdb_102422                  CCC(CO)C#CC#N       2.58027    0.767540    0.609540   4.5927   87.46 -0.2790 -0.0437  0.2353  1776.6249  0.146017 -401.938164 -401.927874 -401.926929 -401.974482  35.715 -1794.589771 -1804.131046 -1814.206330 -1674.502119
102422  gdb_102423                  CCC(OC)C#CC#C       2.90077    0.754020    0.616240   0.8059   95.22 -0.2458 -0.0209  0.2249  1803.4859  0.155350 -385.829656 -385.818915 -385.817971 -385.866042  37.798 -1875.104196 -1885.251644 -1895.920552 -1748.681840
102423  gdb_102424                  CCC(OC)C#CC#N       2.89055    0.751550    0.614310   4.5512   87.75 -0.2844 -0.0478  0.2366  1773.2811  0.145241 -401.929490 -401.919141 -401.918197 -401.965757  35.481 -1789.146758 -1798.651010 -1808.726922 -1669.027103
102424  gdb_102425                  CNC(CO)C#CC#N       3.02851    0.752510    0.648460   4.6510   83.84 -0.2425 -0.0453  0.1972  1696.5156  0.134866 -417.971942 -417.961874 -417.960930 -418.007923  34.818 -1667.181599 -1675.973000 -1685.455916 -1553.259850
102425  gdb_102426                  COC(CO)C#CC#C       3.00026    0.750540    0.616490   1.8395   87.85 -0.2500 -0.0287  0.2213  1741.7340  0.132619 -421.752697 -421.742488 -421.741544 -421.788488  35.971 -1690.478498 -1699.182048 -1708.664964 -1576.797713
102426  gdb_102427                  COC(CO)C#CC#N       2.98254    0.763480    0.653600   6.2257   80.54 -0.2757 -0.0493  0.2264  1669.4464  0.122090 -437.846521 -437.836594 -437.835649 -437.882579  33.760 -1600.749731 -1608.741058 -1617.630351 -1493.613865
102427  gdb_102428                  C#CC#CC(CO)CO       3.92709    0.658900    0.578080   3.0443   87.76 -0.2428 -0.0163  0.2265  1827.9543  0.133384 -421.761561 -421.751488 -421.750543 -421.796984  36.154 -1696.040738 -1704.829629 -1714.311917 -1582.129029
102428  gdb_102429                C(C(CO)C#CC#N)O       3.91987    0.656590    0.576130   5.1356   80.63 -0.2707 -0.0436  0.2271  1795.4614  0.123232 -437.861623 -437.851940 -437.850996 -437.896929  33.834 -1610.226372 -1618.370811 -1627.260731 -1502.618619
102429  gdb_102430                  CCC(CC)C#CC=O       1.81585    0.923170    0.638770   3.7992   91.09 -0.2628 -0.0580  0.2048  1777.7449  0.179283 -387.083302 -387.072080 -387.071136 -387.121794  38.134 -2033.926724 -2045.549446 -2057.404346 -1895.454940
102430  gdb_102431                  CCC(CO)C#CC=O       2.35975    0.755600    0.591570   2.9919   84.24 -0.2643 -0.0593  0.2051  1833.8144  0.155806 -423.003959 -422.992920 -422.991976 -423.042276  36.919 -1847.805045 -1857.764867 -1868.433775 -1722.338385
102431  gdb_102432                  CCC(OC)C#CC=O       2.84985    0.736880    0.607140   3.2836   85.00 -0.2675 -0.0634  0.2042  1820.2434  0.155345 -422.995585 -422.984667 -422.983722 -423.033183  36.497 -1842.550284 -1852.586036 -1863.254316 -1716.632446
102432  gdb_102433                  COC(CO)C#CC=O       2.78787    0.731940    0.596380   3.4223   77.85 -0.2730 -0.0694  0.2036  1781.3718  0.132449 -458.918243 -458.907801 -458.906857 -458.955319  34.798 -1657.684250 -1666.240963 -1675.723879 -1544.553790
102433  gdb_102434                C(C(CO)C#CC=O)O       3.61707    0.646860    0.566950   2.5444   77.71 -0.2645 -0.0647  0.1997  1852.2779  0.133271 -458.927474 -458.917149 -458.916205 -458.964729  34.891 -1663.476786 -1672.106917 -1681.589833 -1550.458650
102434  gdb_102435                CCC(CC)C(=O)C#C       1.71511    1.288770    0.869430   2.7324   86.19 -0.2594 -0.0561  0.2033  1443.3144  0.178957 -387.080532 -387.069586 -387.068642 -387.117308  38.793 -2032.188524 -2043.984438 -2055.839338 -1892.639935
102435  gdb_102436                CCC(CC)C(=O)C#N       1.71623    1.302020    0.865180   3.7601   80.89 -0.2898 -0.0836  0.2062  1419.7967  0.168328 -403.181595 -403.170924 -403.169980 -403.218246  37.030 -1947.002295 -1958.081594 -1969.343498 -1813.752641
102436  gdb_102437                CCC(CO)C(=O)C#C       1.79330    1.275080    0.869410   2.8922   79.10 -0.2641 -0.0604  0.2037  1388.4455  0.155371 -423.001523 -422.990769 -422.989825 -423.038202  37.553 -1846.276433 -1856.415095 -1867.084004 -1719.781913
102437  gdb_102438                CCC(CO)C(=O)C#N       2.11416    1.141600    0.889300   3.7870   73.59 -0.2827 -0.0887  0.1940  1352.7399  0.144778 -439.100759 -439.090227 -439.089283 -439.137729  35.790 -1759.943744 -1769.332534 -1779.408446 -1640.009204
102438  gdb_102439                CCC(NC)C(=O)C#N       2.38835    1.084930    0.961550   3.9469   77.66 -0.2350 -0.0863  0.1487  1335.8769  0.156978 -419.216066 -419.205587 -419.204643 -419.252065  36.427 -1820.028986 -1830.339587 -1841.008495 -1692.747571
102439  gdb_102440                CCC(OC)C(=O)C#C       1.93845    1.290300    0.880990   2.9714   79.85 -0.2498 -0.0612  0.1886  1372.6027  0.154904 -422.995065 -422.984395 -422.983450 -423.031356  37.151 -1842.223979 -1852.415353 -1863.083634 -1715.485987
102440  gdb_102441                CCC(OC)C(=O)C#N       1.93773    1.295420    0.880350   3.1020   74.63 -0.2738 -0.0893  0.1845  1349.0651  0.144182 -439.095160 -439.084731 -439.083787 -439.131391  35.455 -1756.430321 -1765.883745 -1775.959657 -1636.032052
102441  gdb_102442                CCN(CC)C(=N)C#N       1.95698    1.374990    0.912650   3.3666   83.99 -0.2341 -0.0377  0.1965  1340.8459  0.170120 -399.348158 -399.337757 -399.336813 -399.384268  36.721 -1890.646966 -1901.895065 -1913.156969 -1756.697640
102442  gdb_102443                CCN(CC)C(=O)C#C       1.96587    1.367340    0.912930   3.6806   84.27 -0.2408 -0.0228  0.2180  1348.0159  0.168367 -403.145982 -403.135405 -403.134461 -403.182137  37.616 -1924.654817 -1935.793101 -1947.055005 -1791.093919
102443  gdb_102444                CCN(CC)C(=O)C#N       1.96468    1.375360    0.917540   5.2424   78.82 -0.2647 -0.0468  0.2179  1321.9602  0.157884 -419.249085 -419.238801 -419.237857 -419.285164  35.751 -1840.748706 -1851.181670 -1861.850578 -1713.517491
102444  gdb_102445                CNC(CO)C(=O)C#C       1.96026    1.205970    0.998680   2.9802   75.57 -0.2279 -0.0599  0.1680  1296.8746  0.144383 -439.037733 -439.027175 -439.026231 -439.074254  36.658 -1720.394362 -1729.766837 -1739.842749 -1600.178070
102445  gdb_102446                CNC(CO)C(=O)C#N       1.94182    1.205800    1.025740   4.1279   70.58 -0.2464 -0.0872  0.1592  1267.0310  0.133688 -455.139063 -455.128742 -455.127798 -455.175599  34.957 -1635.375678 -1644.007692 -1653.490608 -1521.546173
102446  gdb_102447                COC(CO)C(=O)C#C       2.02639    1.280410    0.882810   2.0672   72.76 -0.2580 -0.0688  0.1892  1316.4524  0.131996 -458.917449 -458.907243 -458.906299 -458.953247  35.446 -1657.186008 -1665.890813 -1675.373729 -1543.253591
102447  gdb_102448                COC(CO)C(=O)C#N       2.07686    1.319140    1.004750   4.1148   67.06 -0.2779 -0.0919  0.1860  1219.1454  0.121177 -475.016743 -475.006779 -475.005834 -475.052452  33.742 -1570.889715 -1578.857197 -1587.746490 -1463.278824
102448  gdb_102449                C#CC(=O)C(CO)CO       2.48076    1.094830    0.827480   0.9331   72.23 -0.2569 -0.0649  0.1920  1356.0604  0.132818 -458.926521 -458.916462 -458.915518 -458.962286  35.485 -1662.878770 -1671.675818 -1681.158734 -1548.925645
102449  gdb_102450              C(C(CO)C(=O)C#N)O       2.49161    1.095060    0.827620   4.6085   67.26 -0.2754 -0.0934  0.1820  1331.9357  0.122135 -475.025806 -475.016028 -475.015084 -475.061431  33.726 -1576.576829 -1584.661028 -1593.550948 -1468.913228
102450  gdb_102451                CCC(CC)C(=O)C=O       1.60045    1.347160    0.926390   1.2665   79.89 -0.2472 -0.0934  0.1538  1404.4569  0.178941 -424.256238 -424.245308 -424.244364 -424.293398  37.777 -2005.769768 -2017.575094 -2029.429994 -1866.206118
102451  gdb_102452                CCC(CO)C(=O)C=O       1.65707    1.325250    0.923520   1.6366   73.02 -0.2514 -0.0992  0.1522  1354.3387  0.155566 -460.176946 -460.166263 -460.165318 -460.213897  36.497 -1819.680091 -1829.862680 -1840.530960 -1693.100231
102452  gdb_102453                CCC(OC)C(=O)C=O       1.80772    1.357160    0.924630   0.8114   73.55 -0.2428 -0.0995  0.1432  1337.7967  0.154839 -460.169504 -460.158832 -460.157888 -460.206089  36.210 -1815.010169 -1825.199660 -1835.868568 -1688.200640
102453  gdb_102454                CCN(CC)C(=N)C=O       2.43643    1.066840    0.867480   3.6419   83.05 -0.2295 -0.0657  0.1638  1428.0137  0.180955 -420.413621 -420.403136 -420.402192 -420.449830  37.203 -1943.653907 -1955.737848 -1967.592748 -1803.133306
102454  gdb_102455                CCN(CC)C(=O)C=O       1.98361    1.405940    0.920770   2.7516   78.07 -0.2451 -0.0707  0.1744  1322.8717  0.168617 -440.321499 -440.311004 -440.310059 -440.357787  36.510 -1898.117461 -1909.306574 -1920.567851 -1764.383998
102455  gdb_102456                CNC(CO)C(=O)C=O       2.10801    1.274000    0.894370   1.7372   70.97 -0.2290 -0.0874  0.1416  1305.1582  0.144175 -476.212000 -476.201306 -476.200362 -476.250102  35.953 -1693.072620 -1702.359126 -1712.435038 -1573.592397
102456  gdb_102457                COC(CO)C(=O)C=O       1.89054    1.351210    0.921170   1.7249   66.56 -0.2513 -0.1067  0.1446  1283.6314  0.131906 -496.091501 -496.081312 -496.080368 -496.127558  34.517 -1629.729352 -1638.444197 -1647.927113 -1515.703436
102457  gdb_102458              C(C(CO)C(=O)C=O)O       2.28109    1.086530    0.890580   1.7505   66.53 -0.2554 -0.1042  0.1512  1326.4064  0.133157 -496.101664 -496.091740 -496.090796 -496.137875  34.225 -1636.106726 -1644.987861 -1654.470777 -1522.177447
102458  gdb_102459                 CCC(=O)C(CO)CO       2.80340    0.882570    0.754650   1.8442   75.79 -0.2425 -0.0168  0.2257  1576.5545  0.179857 -461.376470 -461.365528 -461.364583 -461.413514  38.384 -1944.540577 -1956.337746 -1968.192019 -1804.648113
102459  gdb_102460                 CCC(=O)C(CO)OC       2.21114    1.039090    0.842580   3.1261   75.73 -0.2397 -0.0208  0.2189  1479.0846  0.178879 -461.367799 -461.356678 -461.355734 -461.405097  38.459 -1939.099446 -1950.784291 -1962.639192 -1799.366370
102460  gdb_102461                 CCC(CC)C(=O)CC       1.88087    1.054540    0.794730   2.3934   89.63 -0.2367 -0.0060  0.2307  1632.9311  0.225787 -389.529956 -389.518090 -389.517146 -389.568214  41.734 -2313.520889 -2328.293706 -2342.520590 -2148.160345
102461  gdb_102462                 CCC(CC)C(=O)CO       1.93939    1.046840    0.802430   3.0212   82.70 -0.2605 -0.0229  0.2376  1564.8693  0.202850 -425.453817 -425.442570 -425.441625 -425.491219  39.809 -2129.409748 -2142.793260 -2155.833525 -1976.626995
102462  gdb_102463                 CCC(CC)C(=O)NC       2.43236    0.957590    0.846210   3.2548   86.98 -0.2378  0.0368  0.2745  1562.6233  0.215669 -405.595126 -405.583435 -405.582491 -405.633085  40.896 -2205.811479 -2219.804930 -2233.438818 -2046.640684
102463  gdb_102464                 CCC(CC)C(=O)OC       1.90424    1.146090    0.822970   1.6271   83.06 -0.2639  0.0179  0.2818  1538.0499  0.203239 -425.474588 -425.463164 -425.462219 -425.512324  39.536 -2142.443738 -2155.716181 -2168.756445 -1989.870572
102464  gdb_102465                 CCC(CO)C(=N)OC       2.15827    1.062450    0.836600   1.7972   80.12 -0.2581  0.0296  0.2878  1491.4598  0.191998 -441.487468 -441.476281 -441.475337 -441.524790  39.159 -2001.921882 -2014.453865 -2026.901761 -1855.466302
102465  gdb_102466                 CCC(CO)C(=O)CC       2.16539    1.007660    0.814900   2.2282   82.67 -0.2339 -0.0025  0.2314  1567.4240  0.202449 -425.451818 -425.440198 -425.439254 -425.489652  40.453 -2128.155358 -2141.304809 -2154.345701 -1975.643688
102466  gdb_102467                 CCC(CO)C(=O)CO       2.05637    1.018960    0.809060   2.5507   75.58 -0.2641 -0.0280  0.2361  1505.2418  0.179313 -461.375175 -461.364112 -461.363168 -461.412577  38.562 -1943.727953 -1955.449193 -1967.304093 -1804.060137
102467  gdb_102468                 CCC(CO)C(=O)NC       2.19043    1.109940    0.776590   3.9960   80.61 -0.2352  0.0413  0.2765  1529.0713  0.192639 -441.520860 -441.509686 -441.508742 -441.558130  39.129 -2022.875663 -2035.415803 -2047.863699 -1876.387452
102468  gdb_102469                 CCC(CO)C(=O)OC       2.17798    1.070060    0.839190   0.7377   75.84 -0.2628  0.0144  0.2772  1470.4773  0.179762 -461.395764 -461.384514 -461.383569 -461.433579  38.284 -1956.647736 -1968.251632 -1980.105905 -1817.239081
102469  gdb_102470                 CCC(NC)C(=O)OC       2.54758    1.016150    0.897190   1.6745   79.24 -0.2144  0.0152  0.2295  1458.0052  0.191987 -441.509439 -441.498210 -441.497266 -441.546532  38.863 -2015.708883 -2028.214510 -2040.662406 -1869.109603
102470  gdb_102471                 CCC(OC)C(=N)OC       2.42425    1.094870    0.818410   2.9229   81.02 -0.2480  0.0216  0.2697  1492.5217  0.191338 -441.478608 -441.467449 -441.466504 -441.515802  38.856 -1996.362153 -2008.911705 -2021.358974 -1849.826251
102471  gdb_102472                 CCC(OC)C(=O)CC       2.13055    1.056420    0.802190   2.7426   83.26 -0.2331 -0.0133  0.2198  1565.9278  0.201848 -425.443674 -425.432103 -425.431159 -425.481367  40.069 -2123.044925 -2136.225124 -2149.266016 -1970.444776
102472  gdb_102473                 CCC(OC)C(=O)CO       2.18946    1.050230    0.805310   2.6731   76.33 -0.2530 -0.0307  0.2223  1502.1635  0.178777 -461.366570 -461.355572 -461.354628 -461.403545  38.194 -1938.328238 -1950.090267 -1961.945167 -1798.392476
102473  gdb_102474                 CCC(OC)C(=O)NC       2.16778    1.082940    0.831020   3.8012   80.92 -0.2363  0.0296  0.2659  1510.7893  0.191430 -441.510602 -441.499085 -441.498140 -441.548392  39.366 -2016.438676 -2028.763580 -2041.210848 -1870.276769
102474  gdb_102475                 CCC(OC)C(=O)OC       2.24693    1.120710    0.880280   1.2909   76.46 -0.2499  0.0118  0.2618  1438.7976  0.179255 -461.388063 -461.376933 -461.375989 -461.425381  37.879 -1951.815289 -1963.494486 -1975.349386 -1812.094762
102475  gdb_102476                 CCC(=O)N(CC)CC       1.91636    1.201920    0.824330   3.4335   87.45 -0.2301  0.0379  0.2680  1533.7188  0.215519 -405.592893 -405.581508 -405.580564 -405.630109  40.442 -2204.410252 -2218.595720 -2232.229608 -2044.773217
102476  gdb_102477                 CCN(CC)C(=O)CO       1.93877    1.211860    0.830870   4.5437   80.18 -0.2447  0.0239  0.2687  1467.7748  0.192598 -441.518301 -441.507537 -441.506592 -441.554699  38.441 -2021.269867 -2034.067286 -2046.514554 -1874.234469
102477  gdb_102478                 CCN(CC)C(=O)NC       1.92555    1.258430    0.850900   3.6929   84.64 -0.2225  0.0646  0.2871  1478.4078  0.204109 -421.649068 -421.637370 -421.636426 -421.687568  40.200 -2091.056398 -2104.156276 -2117.197168 -1938.602459
102478  gdb_102479                 CCN(CC)C(=O)OC       1.95224    1.303650    0.873540   2.2589   80.50 -0.2324  0.0641  0.2965  1432.1386  0.192294 -441.532554 -441.521349 -441.520405 -441.570000  38.507 -2030.213753 -2042.734440 -2055.182336 -1883.835984
102479  gdb_102480                 CNC(=O)C(CO)CO       2.82847    0.906140    0.776260   2.1749   73.21 -0.2423  0.0275  0.2698  1522.8570  0.169537 -477.443846 -477.432941 -477.431997 -477.481151  37.663 -1838.215452 -1849.146659 -1860.408563 -1704.864142
102480  gdb_102481                 CNC(=O)C(CO)OC       2.23136    1.090940    0.868120   4.2115   73.04 -0.2403  0.0268  0.2671  1420.1722  0.168976 -477.438744 -477.427841 -477.426897 -477.475556  37.433 -1835.013901 -1845.946363 -1857.208267 -1701.353229
102481  gdb_102482                 CNC(CO)C(=N)OC       2.21486    1.155000    0.850930   3.2333   77.34 -0.2164  0.0179  0.2343  1434.1046  0.181983 -457.529577 -457.519121 -457.518176 -457.565631  37.189 -1879.741488 -1891.842999 -1903.697271 -1738.867600
102482  gdb_102483                 CNC(CO)C(=O)OC       2.39589    1.107880    0.815890   0.7564   72.75 -0.2210  0.0132  0.2342  1437.3216  0.168818 -477.430412 -477.419478 -477.418534 -477.467348  37.406 -1829.785496 -1840.698505 -1851.960409 -1696.202635
102483  gdb_102484                 COC(=N)C(CO)CO       2.79237    0.944690    0.778860   3.1368   72.89 -0.2551  0.0236  0.2786  1497.6683  0.169567 -477.413872 -477.403354 -477.402410 -477.450236  37.098 -1819.406497 -1830.580550 -1841.842454 -1685.464701
102484  gdb_102485                 COC(=O)C(CO)CO       2.29196    1.072510    0.854760   2.1117   68.61 -0.2593  0.0138  0.2731  1409.2949  0.156380 -497.316883 -497.305884 -497.304940 -497.354254  36.987 -1770.815965 -1780.799633 -1791.468542 -1644.243635
102485  gdb_102486                 COC(CO)C(=N)OC       2.38458    1.148230    0.862110   3.7177   73.89 -0.2398  0.0082  0.2480  1401.3985  0.168741 -477.402049 -477.391547 -477.390603 -477.438984  36.499 -1811.987458 -1823.171551 -1834.433455 -1678.403970
102486  gdb_102487                 COC(CO)C(=O)CO       2.28608    1.045780    0.798530   2.0798   69.19 -0.2621 -0.0390  0.2231  1448.0470  0.155713 -497.289079 -497.278469 -497.277525 -497.326034  36.587 -1753.368705 -1763.596474 -1774.265382 -1626.535331
102487  gdb_102488                 COC(CO)C(=O)OC       2.25036    1.142670    0.826990   1.9617   69.38 -0.2604  0.0041  0.2645  1416.2346  0.156327 -497.311540 -497.300869 -497.299925 -497.348207  36.234 -1767.463185 -1777.652676 -1788.321584 -1640.449088
102488  gdb_102489               C(C(CO)C(=O)CO)O       2.86841    0.875990    0.759760   3.1498   69.09 -0.2597 -0.0336  0.2261  1509.6172  0.156768 -497.299502 -497.289124 -497.288180 -497.335762  36.549 -1759.909231 -1770.282583 -1780.951491 -1632.639739
102489  gdb_102490                CC(C)(C)C(CO)CO       1.75533    1.370150    0.975070   2.7029   85.00 -0.2622  0.0689  0.3311  1373.5629  0.225995 -426.615760 -426.604192 -426.603248 -426.651623  43.477 -2230.687818 -2245.647006 -2259.873890 -2063.568367
102490  gdb_102491                CC(C)(C(CO)CO)O       1.80710    1.380720    0.987460   3.0654   77.67 -0.2464  0.0633  0.3097  1321.4935  0.202923 -462.554469 -462.543333 -462.542389 -462.590572  41.586 -2055.893932 -2069.346469 -2082.387361 -1902.040020
102491  gdb_102492                CCC(CC)C(C)(C)C       1.68367    1.261710    0.912910   0.0886   98.79 -0.2907  0.0772  0.3680  1541.4045  0.272743 -354.772259 -354.760136 -354.759192 -354.808837  46.116 -2601.558815 -2619.725201 -2636.324069 -2408.658156
102492  gdb_102493                CCC(CC)C(C)(C)O       1.68065    1.310940    0.932040   1.5339   92.08 -0.2612  0.0674  0.3286  1483.7045  0.248664 -390.705290 -390.693231 -390.692287 -390.741893  45.245 -2423.201932 -2439.630745 -2455.043621 -2243.431899
102493  gdb_102494                CCC(CO)C(C)(C)C       1.65646    1.324480    0.932290   1.3301   91.99 -0.2598  0.0755  0.3352  1475.0837  0.249189 -390.695833 -390.683900 -390.682955 -390.732167  44.907 -2417.267579 -2433.775459 -2449.187707 -2237.328746
102494  gdb_102495                CCC(CO)C(C)(C)O       1.66809    1.362130    0.943150   1.8386   85.32 -0.2562  0.0704  0.3266  1423.2803  0.225182 -426.628469 -426.616581 -426.615637 -426.665325  43.986 -2238.662830 -2253.421215 -2267.648099 -2072.166495
102495  gdb_102496                CCC(OC)C(C)(C)C       1.92684    1.252980    0.954930   0.9242   92.29 -0.2424  0.0775  0.3199  1456.8998  0.248378 -390.696042 -390.683943 -390.682999 -390.732769  44.774 -2417.398729 -2433.802442 -2449.215318 -2237.706507
102496  gdb_102497                CCC(OC)C(C)(C)O       1.92173    1.283020    0.965290   1.0934   85.38 -0.2447  0.0729  0.3176  1407.8114  0.224435 -426.626776 -426.614755 -426.613810 -426.663563  43.850 -2237.600458 -2252.275383 -2266.501640 -2071.060824
102497  gdb_102498                COC(CO)C(C)(C)C       1.87306    1.364320    1.040380   2.0819   84.97 -0.2475  0.0657  0.3132  1346.4563  0.225750 -426.620699 -426.609159 -426.608214 -426.656981  42.757 -2233.787085 -2248.763843 -2262.990099 -2066.930560
102498  gdb_102499                COC(CO)C(C)(C)O       2.08103    1.223040    0.959530   1.7037   78.32 -0.2339  0.0712  0.3051  1365.1707  0.201232 -462.549131 -462.537385 -462.536441 -462.585717  42.486 -2052.544288 -2065.614046 -2078.654938 -1898.993464
102499  gdb_102500                 CC(C#C)C(CO)CO       2.08118    1.189330    0.838130   2.6977   80.86 -0.2455  0.0521  0.2976  1412.3638  0.179389 -424.177018 -424.166009 -424.165064 -424.212991  39.999 -1956.058505 -1967.814258 -1979.668531 -1815.750002
102500  gdb_102501                 CC(C#N)C(CO)CO       2.10047    1.190090    0.835170   3.7454   75.37 -0.2655  0.0368  0.3023  1388.8781  0.169304 -440.286814 -440.276242 -440.275298 -440.322548  37.808 -1876.352311 -1887.493106 -1898.755010 -1742.271208
102501  gdb_102502                 CCC(CC)C(C)C#C       1.86160    1.212560    0.819970   0.6461   94.82 -0.2567  0.0548  0.3115  1529.4295  0.226359 -352.334538 -352.323089 -352.322145 -352.370931  42.536 -2327.570188 -2342.605304 -2356.832188 -2161.295363
102502  gdb_102503                 CCC(CC)C(C)C#N       1.86973    1.217110    0.825730   4.0437   89.44 -0.3075  0.0366  0.3441  1499.1704  0.216124 -368.444357 -368.433209 -368.432265 -368.480803  40.456 -2247.878428 -2262.213243 -2275.847131 -2088.014235
102503  gdb_102504                 CCC(CC)C(N)C#N       1.65705    1.219770    0.887530   4.7494   85.97 -0.2585  0.0232  0.2817  1473.7462  0.204800 -384.486060 -384.474859 -384.473915 -384.522845  40.215 -2125.443264 -2138.855641 -2151.896533 -1972.169171
102504  gdb_102505                 CCC(CC)C(O)C#C       1.69326    1.194300    0.888640   1.3320   87.81 -0.2620  0.0325  0.2944  1483.8201  0.202333 -388.260478 -388.249035 -388.248091 -388.297356  41.451 -2144.763639 -2158.024786 -2171.065678 -1991.908094
102505  gdb_102506                 CCC(CC)C(O)C#N       1.69038    1.209160    0.890790   3.5064   82.64 -0.2962  0.0129  0.3091  1455.2321  0.192030 -404.367519 -404.356420 -404.355476 -404.404299  39.405 -2063.328658 -2075.916489 -2088.364385 -1916.788991
102506  gdb_102507                 CCC(CO)C(C)C#C       2.16348    1.109200    0.781690   1.1422   88.43 -0.2540  0.0552  0.3092  1520.7747  0.202473 -388.255898 -388.244465 -388.243521 -388.292708  41.473 -2141.889647 -2155.157070 -2168.197962 -1988.991432
102507  gdb_102508                 CCC(CO)C(C)C#N       2.07266    1.193930    0.825880   4.3630   82.61 -0.2640  0.0264  0.2903  1449.6037  0.192507 -404.368505 -404.357639 -404.356695 -404.404658  39.132 -2063.947382 -2076.681422 -2089.129318 -1917.014267
102508  gdb_102509                 CCC(CO)C(N)C#N       2.06019    1.216710    0.823400   4.7316   79.05 -0.2589  0.0132  0.2720  1424.3291  0.181377 -420.408876 -420.398058 -420.397113 -420.445073  38.820 -1940.676377 -1952.551357 -1964.405629 -1800.148246
102509  gdb_102510                 CCC(CO)C(O)C#C       1.74231    1.322900    0.863500   2.4089   80.36 -0.2579  0.0228  0.2807  1407.5548  0.179686 -424.183306 -424.172414 -424.171470 -424.219305  39.616 -1960.004281 -1971.833453 -1983.688353 -1819.712094
102510  gdb_102511                 CCC(CO)C(O)C#N       1.69347    1.247630    0.904380   4.5732   75.61 -0.2801  0.0147  0.2948  1391.0215  0.168648 -440.290631 -440.279766 -440.278821 -440.327008  38.140 -1878.747513 -1889.704448 -1900.965724 -1745.069899
102511  gdb_102512                 CCC(OC)C(C)C#C       1.91958    1.219920    0.933980   1.4787   87.95 -0.2436  0.0553  0.2989  1424.3466  0.201714 -388.253331 -388.241814 -388.240870 -388.290195  41.184 -2140.278832 -2153.493544 -2166.534436 -1987.414502
102512  gdb_102513                 CCC(OC)C(C)C#N       1.94001    1.224830    0.940180   4.8469   82.78 -0.2625  0.0375  0.3000  1395.4808  0.191484 -404.362635 -404.351460 -404.350516 -404.399377  39.113 -2060.263904 -2072.804044 -2085.251940 -1913.700392
102513  gdb_102514                 CCC(OC)C(N)C#N       2.13954    1.238620    0.837210   4.4981   79.38 -0.2471  0.0247  0.2717  1408.9590  0.180547 -420.403389 -420.392301 -420.391357 -420.439995  38.854 -1937.233235 -1948.938788 -1960.793688 -1796.961755
102514  gdb_102515                 CCC(OC)C(O)C#C       2.15115    1.220810    0.832790   2.0359   81.12 -0.2410  0.0297  0.2708  1421.9522  0.178138 -424.176888 -424.165582 -424.164638 -424.213539  40.069 -1955.976928 -1967.546312 -1979.401212 -1816.093877
102515  gdb_102516                 CCC(OC)C(O)C#N       2.15551    1.234790    0.839430   3.2270   75.97 -0.2615  0.0098  0.2713  1390.4967  0.167917 -440.283753 -440.272836 -440.271892 -440.320166  37.977 -1874.431506 -1885.355811 -1896.617715 -1740.776482
102516  gdb_102517                 CCN(CC)C(C)C#N       2.05263    1.101950    0.982650   4.2711   86.79 -0.2259  0.0317  0.2577  1415.6203  0.203935 -384.472716 -384.461626 -384.460682 -384.509260  39.814 -2117.069784 -2130.551815 -2143.592707 -1963.644461
102517  gdb_102518                 CNC(CO)C(N)C#N       2.09959    1.196560    0.892970   4.9412   76.15 -0.2389  0.0317  0.2707  1361.6507  0.170530 -436.451140 -436.440427 -436.439483 -436.487206  37.896 -1818.593246 -1829.644934 -1840.906838 -1684.360285
102518  gdb_102519                 CNC(CO)C(O)C#N       2.16280    1.267440    0.967920   3.1227   72.23 -0.2510  0.0139  0.2649  1269.4077  0.158963 -456.334868 -456.324927 -456.323983 -456.369979  35.683 -1757.902458 -1768.550030 -1779.218938 -1629.807790
102519  gdb_102520                 COC(CO)C(C)C#C       2.27534    1.079960    0.934800   1.7501   80.67 -0.2501  0.0466  0.2967  1378.6789  0.178984 -424.177541 -424.166504 -424.165559 -424.213878  39.469 -1956.386692 -1968.124875 -1979.979148 -1816.306603
102520  gdb_102521                 COC(CO)C(C)C#N       2.10760    1.210770    0.906340   4.9491   75.84 -0.2677  0.0350  0.3027  1351.9786  0.168712 -440.288251 -440.277618 -440.276674 -440.324473  37.285 -1877.254042 -1888.356559 -1899.618463 -1743.479163
102521  gdb_102522                 COC(CO)C(N)C#N       2.34864    1.208400    0.953970   1.8795   72.75 -0.2594  0.0208  0.2802  1280.5992  0.158810 -456.331838 -456.321770 -456.320826 -456.367033  35.880 -1756.001105 -1766.568984 -1777.237892 -1627.959149
102522  gdb_102523                 COC(CO)C(O)C#C       2.37203    1.119130    0.928930   2.4417   73.43 -0.2541  0.0305  0.2846  1325.6572  0.155803 -460.102167 -460.091571 -460.090627 -460.138065  37.864 -1772.755596 -1782.992777 -1793.661685 -1645.514968
102523  gdb_102524                 COC(CO)C(O)C#N       2.38172    1.211720    0.965860   3.1146   68.78 -0.2719  0.0083  0.2802  1256.7339  0.145895 -476.208286 -476.198323 -476.197379 -476.243477  35.224 -1690.742052 -1700.487267 -1710.563179 -1569.435150
102524  gdb_102525                 NC(C#N)C(CO)CO       2.11278    1.206250    0.847230   5.8322   71.96 -0.2591  0.0227  0.2818  1355.6390  0.158180 -456.326584 -456.316062 -456.315118 -456.362291  37.463 -1752.704173 -1762.987163 -1773.656071 -1624.983501
102525  gdb_102526                 OCC(CO)C(O)C#C       2.41221    1.045640    0.856830   1.8939   73.39 -0.2479  0.0241  0.2721  1382.7253  0.156206 -460.106916 -460.096318 -460.095374 -460.142623  38.233 -1775.735636 -1785.971563 -1796.640471 -1648.375154
102526  gdb_102527                 OCC(CO)C(O)C#N       2.13926    1.196780    0.836940   3.5066   68.47 -0.2709  0.0089  0.2798  1345.2328  0.145292 -476.208277 -476.197773 -476.196829 -476.244274  36.806 -1690.736404 -1700.142137 -1710.218049 -1569.935274
102527  gdb_102528                 CC(C=O)C(CO)CO       2.28952    1.048220    0.762230   0.8967   75.99 -0.2478 -0.0259  0.2219  1485.4137  0.179627 -461.361109 -461.350195 -461.349251 -461.398218  38.385 -1934.901411 -1946.716151 -1958.571051 -1795.049735
102528  gdb_102529                 CCC(CC)C(C)C=O       2.06041    1.130500    0.816760   2.6999   89.36 -0.2439 -0.0175  0.2264  1524.2394  0.226005 -389.512412 -389.500800 -389.499856 -389.549871  41.510 -2302.511871 -2317.444075 -2331.670959 -2136.649947
102529  gdb_102530                 CCC(CC)C(O)C=O       1.81177    1.163740    0.844340   2.1404   82.93 -0.2691 -0.0352  0.2340  1495.5162  0.202523 -425.445298 -425.434130 -425.433186 -425.482500  39.723 -2124.063999 -2137.497084 -2150.537976 -1971.155744
102530  gdb_102531                 CCC(CC)N(C)C=O       1.54896    1.410990    0.922980   3.8946   86.66 -0.2381  0.0339  0.2720  1436.4891  0.215533 -405.586621 -405.575247 -405.574303 -405.623752  40.211 -2200.474515 -2214.666886 -2228.300774 -2040.784142
102531  gdb_102532                 CCC(CO)C(C)C=O       2.14756    1.140900    0.795370   3.0627   83.01 -0.2459 -0.0174  0.2285  1494.4710  0.202803 -425.437240 -425.425958 -425.425014 -425.474452  40.064 -2119.007532 -2132.369081 -2145.409973 -1966.105551
102532  gdb_102533                 CCC(CO)C(O)C=O       2.06086    1.159830    0.806880   2.5620   76.14 -0.2623 -0.0280  0.2343  1451.7632  0.179594 -461.367535 -461.356803 -461.355859 -461.404147  38.247 -1938.933784 -1950.862730 -1962.717630 -1798.770236
102533  gdb_102534                 CCC(CO)N(C)C=O       1.65801    1.332290    1.038010   4.6304   79.61 -0.2315  0.0379  0.2694  1341.4314  0.191957 -441.504351 -441.493122 -441.492178 -441.541391  39.020 -2012.516117 -2025.021744 -2037.469640 -1865.883579
102534  gdb_102535                 CCC(OC)C(C)C=O       1.95330    1.170260    0.865580   3.4531   82.79 -0.2388 -0.0164  0.2224  1464.0390  0.201677 -425.431650 -425.420059 -425.419115 -425.469476  40.086 -2115.499756 -2128.667405 -2141.708297 -1962.983066
102535  gdb_102536                 CCC(OC)C(O)C=O       2.27837    1.115050    0.808670   2.0901   76.49 -0.2531 -0.0383  0.2148  1453.3847  0.178625 -461.361770 -461.350841 -461.349897 -461.398752  38.154 -1935.316195 -1947.121521 -1958.976421 -1795.384825
102536  gdb_102537                 CN(C=O)C(CO)CO       2.06983    1.236550    1.061080   4.4225   72.49 -0.2423  0.0208  0.2631  1259.1315  0.170095 -477.429753 -477.419578 -477.418634 -477.465326  36.370 -1829.371968 -1840.761256 -1852.023160 -1694.933812
102537  gdb_102538                 COC(CO)C(C)C=O       1.91420    1.332950    0.929410   2.2467   75.65 -0.2468 -0.0301  0.2168  1342.6460  0.178854 -461.355878 -461.344846 -461.343902 -461.392887  38.204 -1931.618912 -1943.359605 -1955.214505 -1791.704485
102538  gdb_102539                 COC(CO)C(O)C=O       2.33502    1.256170    0.974850   2.9597   69.02 -0.2547 -0.0385  0.2162  1257.6805  0.156315 -497.286470 -497.276459 -497.275515 -497.321613  35.744 -1751.731534 -1762.335181 -1773.004089 -1623.761114
102539  gdb_102540                 OCC(CO)C(O)C=O       2.66630    0.990180    0.826400   3.3074   68.54 -0.2503 -0.0428  0.2074  1398.3106  0.156576 -497.292165 -497.281945 -497.281001 -497.327762  36.408 -1755.305198 -1765.777696 -1776.446604 -1627.619667
102540  gdb_102541                CC1(CC1)C(CO)CO       1.76082    1.445150    1.022520   2.1057   81.23 -0.2582  0.0709  0.3291  1303.5415  0.204208 -425.398779 -425.388233 -425.387289 -425.434087  39.565 -2094.872908 -2108.696304 -2121.737196 -1940.776150
102541  gdb_102542                CC1(CN1)C(CO)CO       1.81545    1.461540    1.024460   2.4620   77.67 -0.2426  0.0635  0.3061  1273.2609  0.193560 -441.450248 -441.440179 -441.439235 -441.484987  37.912 -1978.565997 -1991.799535 -2004.247431 -1830.489561
102542  gdb_102543                CC1(CO1)C(CO)CO       1.83958    1.477260    1.039150   3.6878   74.25 -0.2515  0.0629  0.3144  1248.2824  0.180406 -461.332665 -461.322517 -461.321573 -461.367557  37.616 -1917.052545 -1929.347957 -1941.202857 -1775.809682
102543  gdb_102544                CCC(CC)C1(CC1)C       1.77636    1.271120    0.959940   0.1432   95.53 -0.2598  0.0828  0.3426  1468.3056  0.250423 -353.558117 -353.546846 -353.545902 -353.594334  42.472 -2467.525403 -2484.449321 -2499.862197 -2287.769175
102544  gdb_102545                CCC(CC)C1(C)CO1       2.05881    1.313650    0.961740   1.6565   88.10 -0.2555  0.0769  0.3324  1386.9110  0.226986 -389.481017 -389.470186 -389.469242 -389.516591  40.621 -2282.811226 -2298.233515 -2312.460399 -2115.766448
102545  gdb_102546                CCC(CC)C1(CC1)O       2.08594    1.203000    0.984010   1.3798   88.61 -0.2351  0.0646  0.2997  1404.8740  0.226409 -389.481105 -389.469919 -389.468974 -389.517227  41.584 -2282.866447 -2298.065970 -2312.292226 -2116.165543
102546  gdb_102547                CCC(CO)C1(C)CC1       1.83607    1.269180    0.972680   1.7494   88.31 -0.2527  0.0793  0.3320  1412.2415  0.227375 -389.481596 -389.470642 -389.469698 -389.517466  41.041 -2283.174554 -2298.519659 -2312.746543 -2116.315518
102547  gdb_102548                CCC(CO)C1(C)CO1       1.83302    1.354410    0.957200   1.5062   81.60 -0.2534  0.0737  0.3271  1370.5864  0.203069 -425.406092 -425.395259 -425.394315 -425.442269  39.560 -2099.461881 -2113.105182 -2126.146074 -1945.910429
102548  gdb_102549                CCC(CO)C1(O)CC1       1.96760    1.308400    0.978800   2.4253   81.30 -0.2446  0.0591  0.3037  1351.3878  0.203428 -425.406061 -425.395305 -425.394361 -425.441862  39.925 -2099.442429 -2113.134047 -2126.174940 -1945.655033
102549  gdb_102550                CCC(OC)C1(C)CC1       1.97839    1.261260    1.003720   0.9373   89.01 -0.2463  0.0845  0.3308  1392.7461  0.226566 -389.478731 -389.467675 -389.466731 -389.514625  40.830 -2281.376740 -2296.657840 -2310.884724 -2114.532765
102550  gdb_102551                CCC(OC)C1(C)CN1       2.06573    1.308660    0.963990   2.3106   85.43 -0.2348  0.0782  0.3131  1374.7723  0.215449 -405.519813 -405.508856 -405.507912 -405.556191  39.881 -2158.551894 -2173.005936 -2186.639824 -1998.389007
102551  gdb_102552                CCC(OC)C1(C)CO1       1.98121    1.304380    1.012950   2.4624   81.90 -0.2453  0.0814  0.3267  1348.3166  0.202458 -425.402678 -425.391873 -425.390929 -425.438613  39.172 -2097.319566 -2110.980437 -2124.021329 -1943.616256
102552  gdb_102553                CCC(OC)C1(O)CC1       2.04518    1.310120    0.963100   1.9937   82.04 -0.2400  0.0757  0.3157  1357.6090  0.202671 -425.402098 -425.391260 -425.390316 -425.438036  39.775 -2096.955610 -2110.595774 -2123.636666 -1943.254183
102553  gdb_102554                COC(CO)C1(C)CC1       1.97071    1.413010    1.068730   2.0461   81.89 -0.2451  0.0718  0.3168  1284.1677  0.203638 -425.399607 -425.389015 -425.388071 -425.435541  39.007 -2095.392486 -2109.187016 -2122.227908 -1941.688549
102554  gdb_102555                COC(CO)C1(C)CN1       2.12836    1.286120    1.050330   3.3171   78.49 -0.2433  0.0621  0.3053  1286.1225  0.192383 -441.441002 -441.430542 -441.429598 -441.476666  38.107 -1972.764049 -1985.752230 -1998.200127 -1825.268059
102555  gdb_102556                COC(CO)C1(C)CO1       2.13999    1.288420    1.059330   3.0762   74.76 -0.2524  0.0647  0.3171  1266.8177  0.179621 -461.325868 -461.315474 -461.314530 -461.361552  37.423 -1912.787367 -1924.928411 -1936.783311 -1772.041490
102556  gdb_102557                COC(CO)C1(O)CC1       1.97622    1.506270    1.051990   2.3867   74.73 -0.2474  0.0675  0.3148  1234.3208  0.180480 -461.326338 -461.316266 -461.315322 -461.361508  37.361 -1913.082296 -1925.425398 -1937.280298 -1772.013880
102557  gdb_102558                C1CC1(C(CO)CO)O       2.02482    1.326550    0.984240   1.5458   74.19 -0.2489  0.0567  0.3056  1286.1043  0.180826 -461.331254 -461.321075 -461.320131 -461.366289  37.961 -1916.167130 -1928.443089 -1940.297989 -1775.014001
102558  gdb_102559                  CC1CC1C(CO)CO       2.41283    1.011560    0.809650   3.1565   82.18 -0.2417  0.0621  0.3038  1504.1566  0.204555 -425.406813 -425.396237 -425.395293 -425.442725  38.937 -2099.914315 -2113.718886 -2126.759778 -1946.196573
102559  gdb_102560                  CC1CN1C(CO)CO       2.41446    1.163320    0.973950   3.5407   79.04 -0.2390  0.0739  0.3129  1331.4631  0.193572 -441.445237 -441.435317 -441.434372 -441.480268  36.993 -1975.421550 -1988.748586 -2001.195854 -1827.528346
102560  gdb_102561                  CC1NC1C(CO)CO       2.46950    0.988220    0.807970   2.5963   78.59 -0.2490  0.0646  0.3136  1493.7958  0.193725 -441.451340 -441.441054 -441.440110 -441.486959  37.796 -1979.251237 -1992.348605 -2004.796501 -1831.727009
102561  gdb_102562                  CC1OC1C(CO)CO       2.30568    1.080930    0.915710   3.6803   75.10 -0.2511  0.0683  0.3194  1382.2162  0.181022 -461.332708 -461.322602 -461.321657 -461.367895  37.044 -1917.079528 -1929.401295 -1941.255567 -1776.021780
102562  gdb_102563                  CCC(CC)C1CC1C       2.10160    1.022250    0.850380   0.1000   96.16 -0.2608  0.0799  0.3407  1591.2116  0.250820 -353.556838 -353.545512 -353.544568 -353.593474  42.097 -2466.722819 -2483.612224 -2499.025100 -2287.229517
102563  gdb_102564                  CCC(CC)C1CC1O       1.96382    1.167400    0.863950   1.4483   89.34 -0.2532  0.0800  0.3332  1497.6900  0.227110 -389.481155 -389.470079 -389.469135 -389.517585  40.891 -2282.897822 -2298.166371 -2312.393255 -2116.390192
102564  gdb_102565                  CCC(CC)C1CN1C       1.95373    1.158860    0.854400   1.2454   93.18 -0.2194  0.0881  0.3075  1529.5175  0.239018 -369.588489 -369.577361 -369.576417 -369.624812  41.123 -2337.979935 -2354.104406 -2368.924286 -2164.667597
102565  gdb_102566                  CCC(CC)C1OC1C       2.13118    1.024230    0.853210   1.7557   89.05 -0.2541  0.0747  0.3288  1554.4432  0.226753 -389.484891 -389.473693 -389.472749 -389.521936  40.532 -2285.242196 -2300.434189 -2314.661073 -2119.120483
102566  gdb_102567                  CCC(CO)C1CC1C       1.75078    1.166520    0.861330   1.3447   89.47 -0.2559  0.0772  0.3330  1526.7394  0.227318 -389.474326 -389.463111 -389.462167 -389.511633  40.907 -2278.612563 -2293.793889 -2308.020773 -2112.655258
102567  gdb_102568                  CCC(CO)C1CC1O       1.81024    1.217970    0.853740   1.7135   82.38 -0.2500  0.0786  0.3286  1462.1237  0.204018 -425.399282 -425.388514 -425.387570 -425.435428  39.511 -2095.188545 -2108.872634 -2121.913526 -1941.617640
102568  gdb_102569                  CCC(CO)C1CN1C       2.05968    1.172680    0.864330   2.2114   86.46 -0.2124  0.0742  0.2866  1468.8580  0.215380 -405.511010 -405.499977 -405.499033 -405.547495  39.943 -2153.027932 -2167.434284 -2181.068172 -1992.932188
102569  gdb_102570                  CCC(CO)C1OC1C       2.01073    1.164650    0.866870   2.7272   82.37 -0.2519  0.0707  0.3225  1463.0177  0.202893 -425.408883 -425.397785 -425.396841 -425.445736  39.440 -2101.213259 -2114.690270 -2127.731162 -1948.086003
102570  gdb_102571                  CCC(CO)N1CC1C       1.77602    1.376400    0.938740   2.6671   86.07 -0.2348  0.0810  0.3158  1397.6605  0.216291 -405.518961 -405.508449 -405.507505 -405.554448  39.258 -2158.017256 -2172.750540 -2186.384428 -1997.295259
102571  gdb_102572                  CCC(OC)C1CC1C       2.13413    1.126230    0.861320   1.1850   89.75 -0.2445  0.0879  0.3324  1505.1658  0.226909 -389.476236 -389.465210 -389.464266 -389.512308  40.473 -2279.811106 -2295.111030 -2309.337914 -2113.078827
102572  gdb_102573                  CCC(OC)C1CC1O       2.18846    1.167410    0.881320   2.3374   82.72 -0.2398  0.0757  0.3155  1431.4891  0.203154 -425.400496 -425.389634 -425.388690 -425.436776  39.303 -2095.950341 -2109.575444 -2122.616336 -1942.463522
102573  gdb_102574                  CCC(OC)C1CN1C       2.23011    1.130040    0.863390   2.2083   86.44 -0.2207  0.0816  0.3023  1475.7901  0.214695 -405.503159 -405.492054 -405.491110 -405.540057  39.634 -2148.101359 -2162.462530 -2176.096418 -1988.264777
102574  gdb_102575                  CCC(OC)C1NC1C       2.13505    1.132240    0.865870   1.6205   86.36 -0.2404  0.0757  0.3161  1483.8748  0.215499 -405.520407 -405.509407 -405.508463 -405.556760  39.680 -2158.924634 -2173.351694 -2186.985582 -1998.746059
102575  gdb_102576                  CCC(OC)C1OC1C       2.12075    1.139980    0.874790   1.9682   82.59 -0.2514  0.0774  0.3287  1461.4201  0.202568 -425.403703 -425.392733 -425.391789 -425.440268  38.995 -2097.962762 -2111.520094 -2124.560986 -1944.654784
102576  gdb_102577                  CN1CC1C(CO)CO       2.50751    1.023000    0.822900   2.3900   79.00 -0.2253  0.0573  0.2827  1460.5081  0.192891 -441.437219 -441.426875 -441.425931 -441.472756  37.891 -1970.390183 -1983.451155 -1995.899051 -1822.814499
102577  gdb_102578                  COC(CO)C1CC1C       1.98702    1.252840    0.994310   2.4114   81.88 -0.2557  0.0707  0.3265  1349.5218  0.204323 -425.395390 -425.384852 -425.383908 -425.431055  38.617 -2092.746280 -2106.574696 -2119.615588 -1938.873543
102578  gdb_102579                  COC(CO)C1CC1O       2.17713    1.340610    0.975340   2.2042   74.74 -0.2260  0.0587  0.2848  1278.3023  0.180596 -461.321597 -461.311397 -461.310452 -461.357325  37.172 -1910.107276 -1922.370056 -1934.224329 -1769.389010
102579  gdb_102580                  COC(CO)C1CN1C       2.33847    1.100800    0.861140   1.4964   79.75 -0.2240  0.0694  0.2933  1432.5272  0.191256 -441.425367 -441.414453 -441.413509 -441.462128  38.421 -1962.952946 -1975.656238 -1988.104134 -1816.145333
102580  gdb_102581                  COC(CO)C1NC1C       2.09906    1.346220    1.129490   2.9331   79.11 -0.2346  0.0622  0.2967  1245.0356  0.193558 -441.440953 -441.430917 -441.429973 -441.476121  36.904 -1972.733301 -1985.987546 -1998.435442 -1824.926066
102581  gdb_102582                  COC(CO)C1OC1C       2.16733    1.335170    0.964020   3.5945   75.57 -0.2508  0.0671  0.3180  1305.7672  0.179492 -461.321453 -461.310913 -461.309969 -461.357748  37.216 -1910.016914 -1922.066342 -1933.921242 -1769.654446
102582  gdb_102583                  OCC(CO)C1CC1O       2.47425    1.036770    0.826540   3.5265   74.80 -0.2432  0.0654  0.3086  1431.1131  0.181536 -461.331367 -461.321314 -461.320370 -461.366579  37.311 -1916.238038 -1928.593063 -1940.447963 -1775.195978
102583  gdb_102584                  CCC(CC)C1CCC1       2.36579    0.984050    0.752150   0.1095   96.37 -0.2788  0.0868  0.3656  1661.2268  0.251840 -353.556585 -353.545743 -353.544798 -353.592885  40.441 -2466.564059 -2483.757178 -2499.169427 -2286.859914
102584  gdb_102585                  CCC(CC)C1CCO1       1.90725    1.194510    0.866260   1.4697   88.98 -0.2387  0.0804  0.3191  1505.2815  0.227959 -389.481268 -389.470544 -389.469600 -389.518000  38.749 -2282.968731 -2298.458163 -2312.685047 -2116.650608
102585  gdb_102586                  CCC(CC)C1COC1       2.00015    1.142220    0.779450   2.0497   88.56 -0.2405  0.0741  0.3146  1559.0651  0.228119 -389.476129 -389.465496 -389.464552 -389.512409  38.656 -2279.743962 -2295.290498 -2309.517382 -2113.142205
102586  gdb_102587                  CCC(CO)C1CCC1       2.05105    1.119480    0.774200   1.3936   89.32 -0.2611  0.0791  0.3402  1560.7557  0.228323 -389.480127 -389.469480 -389.468536 -389.516219  39.248 -2282.252743 -2297.790493 -2312.017377 -2115.533014
102587  gdb_102588                  CCC(CO)C1CCO1       2.13552    1.197590    0.839970   3.4212   81.75 -0.2449  0.0699  0.3148  1452.0021  0.205414 -425.409872 -425.399765 -425.398821 -425.445613  36.822 -2101.833865 -2115.932738 -2128.973630 -1948.008819
102588  gdb_102589                  CCC(CO)C1COC1       2.10615    1.148960    0.793550   3.4426   81.71 -0.2328  0.0687  0.3015  1494.4614  0.204701 -425.399673 -425.389246 -425.388301 -425.435705  37.393 -2095.433901 -2109.331970 -2122.372235 -1941.791460
102589  gdb_102590                  CCC(OC)C1CCC1       2.27461    1.105290    0.795270   1.0232   89.78 -0.2414  0.0875  0.3288  1547.5264  0.227750 -389.476711 -389.466036 -389.465092 -389.512969  38.907 -2280.109172 -2295.629352 -2309.856236 -2113.493610
102590  gdb_102591                  CCC(OC)C1CCO1       2.54636    1.117820    0.903400   1.7581   82.37 -0.2367  0.0804  0.3171  1419.0717  0.204151 -425.396047 -425.385611 -425.384667 -425.432488  36.983 -2093.158553 -2107.050975 -2120.091867 -1939.772764
102591  gdb_102592                  CCC(OC)C1COC1       2.28741    1.118270    0.803760   1.0912   81.99 -0.2458  0.0689  0.3148  1487.3168  0.204142 -425.394336 -425.383914 -425.382970 -425.430387  37.043 -2092.084886 -2105.986092 -2119.026984 -1938.454367
102592  gdb_102593                  COC(CO)C1CCC1       2.25871    1.209400    0.947890   2.0810   82.15 -0.2472  0.0700  0.3173  1368.5719  0.205107 -425.400660 -425.390551 -425.389606 -425.436149  36.993 -2096.053252 -2110.150870 -2123.191134 -1942.070074
102593  gdb_102594                  COC(CO)C1CCO1       2.12998    1.293050    0.882060   2.8268   74.96 -0.2394  0.0600  0.2995  1362.5558  0.181486 -461.324149 -461.314233 -461.313289 -461.359798  35.236 -1911.708679 -1924.149672 -1936.004572 -1770.940840
102594  gdb_102595                  COC(CO)C1COC1       2.82193    1.032290    0.863990   3.0651   75.09 -0.2369  0.0665  0.3035  1397.0895  0.180740 -461.315266 -461.304984 -461.304040 -461.351528  35.747 -1906.134516 -1918.345841 -1930.200741 -1765.751340
102595  gdb_102596                C1CC(C1)C(CO)CO       2.11023    1.131900    0.784790   1.9922   82.03 -0.2490  0.0712  0.3202  1498.4208  0.204897 -425.403520 -425.393110 -425.392166 -425.439414  37.978 -2097.847928 -2111.756665 -2124.797557 -1944.118891
102596  gdb_102597                  OCC(CO)C1CCO1       2.91360    0.986780    0.852390   3.5673   74.53 -0.2440  0.0609  0.3049  1416.5456  0.182099 -461.328730 -461.318944 -461.318000 -461.364225  35.404 -1914.583297 -1927.105867 -1938.960767 -1773.718822
102597  gdb_102598                C1C(CO1)C(CO)CO       2.85511    0.950330    0.761660   3.5748   74.42 -0.2478  0.0548  0.3026  1489.9634  0.181972 -461.324726 -461.314886 -461.313942 -461.360172  35.399 -1912.070751 -1924.559435 -1936.414335 -1771.175528
102598  gdb_102599                   CC#CCC(CO)CO       3.19078    0.694510    0.602130   3.3907   84.10 -0.2418  0.0543  0.2961  1874.6228  0.179985 -424.196809 -424.185525 -424.184581 -424.235237  38.990 -1968.477535 -1980.060724 -1991.915624 -1829.709567
102599  gdb_102600                   CCC(CC#CC)OC       3.15972    0.733950    0.638480   1.1616   91.84 -0.2300  0.0565  0.2865  1862.2110  0.201888 -388.266063 -388.253991 -388.253047 -388.306030  40.775 -2148.268276 -2161.134721 -2174.175613 -1997.351107
102600  gdb_102601                   CCC(CC)CC#CC       2.08507    0.785680    0.614970   0.1341   98.64 -0.2392  0.0631  0.3023  1959.3277  0.226101 -352.348966 -352.336817 -352.335873 -352.388273  42.255 -2336.623888 -2351.219747 -2365.446631 -2172.177624
102601  gdb_102602                   CCC(CO)CC#CC       3.20373    0.734960    0.634520   1.8520   91.63 -0.2467  0.0476  0.2943  1859.1676  0.202948 -388.272960 -388.261247 -388.260303 -388.311649  40.650 -2152.596206 -2165.687926 -2178.728818 -2000.877080
102602  gdb_102603                   COC(CO)CC#CC       3.25282    0.734490    0.636310   2.4800   84.25 -0.2393  0.0525  0.2917  1797.8213  0.179152 -424.189690 -424.178201 -424.177257 -424.228423  38.979 -1964.010299 -1975.464848 -1987.319748 -1825.433721
102603  gdb_102604                 CC(=N)OC(CO)CO       2.39058    1.065790    0.959590   2.4456   72.68 -0.2619  0.0251  0.2870  1353.4581  0.169335 -477.420351 -477.410146 -477.409202 -477.456037  36.737 -1823.472128 -1834.842591 -1846.104495 -1689.104881
102604  gdb_102605                 CC(=O)CC(CO)CO       1.93415    1.008340    0.748840   1.3940   75.22 -0.2476 -0.0134  0.2342  1574.8891  0.178972 -461.375707 -461.364489 -461.363545 -461.413269  39.055 -1944.061788 -1955.685764 -1967.540664 -1804.494373
102605  gdb_102606                 CC(=O)NC(CO)CO       2.43018    1.021550    0.907160   2.3368   72.79 -0.2385  0.0364  0.2749  1397.5066  0.169492 -477.451928 -477.441294 -477.440350 -477.488637  37.332 -1843.286980 -1854.388241 -1865.650145 -1709.561674
102606  gdb_102607                 CC(=O)OC(CO)CO       2.43860    1.065800    0.962030   2.4893   68.42 -0.2609  0.0086  0.2694  1333.7604  0.157025 -497.329709 -497.319458 -497.318513 -497.365923  35.899 -1778.864396 -1789.317441 -1799.985721 -1651.566037
102607  gdb_102608                 CCC(CC(C)=O)OC       2.70635    0.928430    0.775850   1.9160   83.07 -0.2423 -0.0110  0.2314  1592.9975  0.201531 -425.446598 -425.435013 -425.434069 -425.484334  40.240 -2124.879761 -2138.051175 -2151.092067 -1972.306595
102608  gdb_102609                 CCC(CC(N)=O)OC       1.94176    1.134620    0.775520   4.0188   79.52 -0.2338  0.0389  0.2727  1526.7900  0.192201 -441.519499 -441.508441 -441.507496 -441.556733  39.207 -2022.021623 -2034.634554 -2047.081823 -1875.510822
102609  gdb_102610         CCC(CC([O-])=O)[NH2+]C       1.92474    1.126900    0.758970   6.4268   79.38 -0.2441  0.0328  0.2769  1540.1534  0.193397 -441.524989 -441.514529 -441.513585 -441.561180  37.475 -2025.466648 -2038.454829 -2050.902725 -1878.301354
102610  gdb_102611                 CCC(CC)CC(=O)C       1.86467    1.003240    0.748160   2.4372   89.80 -0.2417 -0.0076  0.2341  1686.1776  0.225378 -389.528918 -389.517030 -389.516086 -389.567416  41.821 -2312.869535 -2327.628546 -2341.855430 -2147.659593
102611  gdb_102612                 CCC(CC)CC(=O)N       1.87619    1.012270    0.770450   3.3034   86.24 -0.2430  0.0355  0.2786  1628.1435  0.215086 -405.600369 -405.588513 -405.587569 -405.639279  41.522 -2209.101509 -2222.991421 -2236.625309 -2050.527475
102612  gdb_102613                 CCC(CC)NC(=O)C       1.60718    1.284540    0.851260   3.3564   86.93 -0.2393  0.0386  0.2780  1525.8267  0.214750 -405.602871 -405.590983 -405.590038 -405.642435  41.210 -2210.671536 -2224.541368 -2238.174628 -2052.507893
102613  gdb_102614                 CCC(CC)NC(=O)N       1.67098    1.279330    0.860350   3.3897   82.97 -0.2412  0.0596  0.3008  1482.7549  0.204757 -421.664031 -421.652764 -421.651819 -421.701209  40.575 -2100.445815 -2113.816150 -2126.856414 -1947.162310
102614  gdb_102615                 CCC(CC)OC(=O)C       1.61676    1.382990    0.894590   1.8965   82.75 -0.2653  0.0205  0.2859  1457.2640  0.202208 -425.484672 -425.473053 -425.472109 -425.524458  39.887 -2148.771539 -2161.921617 -2174.962509 -1997.484766
102615  gdb_102616                 CCC(CC)OC(=O)N       1.63284    1.409540    0.904880   2.3219   78.96 -0.2653  0.0602  0.3255  1415.7740  0.192140 -441.549104 -441.537951 -441.537007 -441.587647  39.407 -2040.599027 -2053.152345 -2065.600241 -1894.909635
102616  gdb_102617         CCC(C[NH3+])CC([O-])=O       2.22472    1.008480    0.753510   6.7917   79.16 -0.2357  0.0377  0.2734  1556.3478  0.194256 -441.527768 -441.517450 -441.516505 -441.563874  37.350 -2027.210495 -2040.287783 -2052.735051 -1879.991864
102617  gdb_102618                 CCC(CO)CC(C)=O       1.86906    1.018870    0.751250   1.1790   82.54 -0.2424 -0.0075  0.2349  1627.0102  0.202235 -425.452674 -425.441159 -425.440215 -425.490631  40.383 -2128.692506 -2141.907845 -2154.948737 -1976.258019
102618  gdb_102619                 CCC(CO)CC(N)=O       1.88019    1.030600    0.766870   2.0971   78.91 -0.2450  0.0349  0.2799  1573.9088  0.192149 -441.524061 -441.512746 -441.511802 -441.561952  39.974 -2024.884319 -2037.335980 -2049.783876 -1878.785791
102619  gdb_102620                 CCC(CO)NC(C)=O       1.90154    1.140770    0.857890   3.6667   80.17 -0.2371  0.0406  0.2776  1474.8317  0.191795 -441.525615 -441.514182 -441.513238 -441.563710  39.618 -2025.859468 -2038.237083 -2050.684979 -1879.888952
102620  gdb_102621                 CCC(CO)NC(N)=O       1.86110    1.152230    0.867480   2.9921   76.20 -0.2401  0.0608  0.3009  1444.3957  0.181708 -457.587275 -457.576388 -457.575444 -457.624384  38.908 -1915.947502 -1927.778557 -1939.633457 -1775.735636
102621  gdb_102622                 CCC(CO)OC(C)=N       1.82683    1.200270    0.911750   2.3599   79.85 -0.2524  0.0255  0.2779  1437.5764  0.191767 -441.501666 -441.490590 -441.489646 -441.538758  39.113 -2010.831255 -2023.432891 -2035.880787 -1864.231348
102622  gdb_102623                 CCC(CO)OC(C)=O       1.83952    1.197320    0.909270   1.7125   75.57 -0.2653  0.0098  0.2750  1420.3030  0.179391 -461.406621 -461.395569 -461.394624 -461.444371  38.186 -1963.460601 -1975.188744 -1987.043017 -1824.011158
102623  gdb_102624                 CCC(CO)OC(N)=O       1.86679    1.214560    0.916560   2.7605   71.76 -0.2613  0.0500  0.3114  1380.9603  0.169299 -477.471312 -477.460723 -477.459778 -477.507821  37.697 -1855.450614 -1866.580114 -1877.841390 -1721.599807
102624  gdb_102625          CC[NH+](CC)CC([O-])=O       1.95793    1.115010    0.866310   5.2371   79.57 -0.2415  0.0218  0.2633  1462.0862  0.192803 -441.515949 -441.505447 -441.504503 -441.552307  37.614 -2019.793966 -2032.755792 -2045.203688 -1872.733467
102625  gdb_102626         C[NH2+]C(CN)CC([O-])=O       2.77982    0.941230    0.794970   6.8300   75.29 -0.2424  0.0361  0.2786  1484.0220  0.183133 -457.567138 -457.556927 -457.555983 -457.602893  36.725 -1903.311353 -1915.566604 -1927.421504 -1762.249840
102626  gdb_102627         C[NH2+]C(CO)CC([O-])=O       2.32107    1.062310    0.805240   7.3962   72.35 -0.2415  0.0368  0.2783  1437.7602  0.170194 -477.448780 -477.438646 -477.437702 -477.484517  35.975 -1841.311581 -1852.726598 -1863.988502 -1706.976337
102627  gdb_102628         COC(C[NH3+])CC([O-])=O       2.15794    1.275630    0.967880  10.1232   76.11 -0.1877  0.0142  0.2019  1284.7794  0.167609 -477.366379 -477.356404 -477.355459 -477.401854  35.804 -1789.604212 -1801.119002 -1812.380279 -1655.104561
102628  gdb_102629                 COC(CO)CC(C)=O       1.99592    1.186980    0.880010   4.0948   75.51 -0.2427 -0.0144  0.2283  1397.3191  0.179103 -461.368248 -461.357306 -461.356362 -461.405222  38.281 -1939.381198 -1951.178367 -1963.033267 -1799.444808
102629  gdb_102630                 COC(CO)CC(N)=O       2.34091    1.050860    0.823310   4.6157   72.22 -0.2376  0.0360  0.2736  1430.6462  0.169204 -477.442828 -477.432247 -477.431303 -477.479476  37.485 -1837.576648 -1848.711167 -1859.973072 -1703.813064
102630  gdb_102631               C(C(CO)CO)C(=O)N       1.94692    1.025750    0.759710   2.6319   71.57 -0.2493  0.0292  0.2785  1523.3745  0.168888 -477.447283 -477.436276 -477.435332 -477.484618  38.678 -1840.372200 -1851.239401 -1862.501305 -1707.039716
102631  gdb_102632               C(C(CO)NC(=O)N)O       2.47843    1.046670    0.926820   1.3110   68.73 -0.2407  0.0556  0.2962  1342.9311  0.159300 -493.513759 -493.503628 -493.502684 -493.549191  36.806 -1733.482317 -1744.010036 -1754.678944 -1605.333057
102632  gdb_102633               C(C(CO)OC(=O)N)O       2.50444    1.063600    0.963210   2.5178   64.64 -0.2577  0.0470  0.3047  1301.7563  0.146877 -513.394030 -513.384173 -513.383229 -513.429503  35.433 -1670.622231 -1680.433334 -1690.509246 -1549.236262
102633  gdb_102634         [NH3+]CC(CO)CC([O-])=O       1.88815    1.121550    0.752120   9.9717   75.66 -0.1932 -0.0092  0.1841  1490.8949  0.167052 -477.364061 -477.353667 -477.352723 -477.400511  36.746 -1788.149646 -1799.401510 -1810.663414 -1654.261816
102634  gdb_102635                  CC(C)CC(CO)CO       2.63518    0.779960    0.704750   3.3424   85.60 -0.2432  0.0610  0.3042  1756.3156  0.227051 -426.627375 -426.615876 -426.614932 -426.664461  41.995 -2237.976336 -2252.978821 -2267.205705 -2071.624327
102635  gdb_102636                  CC(C)OC(CO)CO       2.24764    1.045780    0.974580   2.1895   78.47 -0.2503  0.0681  0.3184  1414.2938  0.203777 -462.555239 -462.544437 -462.543493 -462.591145  39.712 -2056.377113 -2070.039239 -2083.080131 -1902.399583
102636  gdb_102637                  CC(O)CC(CO)CO       2.40283    0.919660    0.760440   4.0044   78.60 -0.2412  0.0616  0.3028  1588.9202  0.203391 -462.553149 -462.541853 -462.540909 -462.589640  40.960 -2055.065620 -2068.417756 -2081.458648 -1901.455181
102637  gdb_102638                  CCC(CC(C)C)OC       2.43724    0.849960    0.749770   0.9295   93.08 -0.2427  0.0764  0.3191  1747.1307  0.248856 -390.697403 -390.685140 -390.684196 -390.735656  43.785 -2418.252769 -2434.553570 -2449.966446 -2239.518125
102638  gdb_102639                  CCC(CC(C)O)OC       2.08178    0.904510    0.755940   1.4978   86.09 -0.2428  0.0685  0.3113  1694.9101  0.225368 -426.625083 -426.613113 -426.612169 -426.663161  42.546 -2236.538085 -2251.245013 -2265.471897 -2070.808565
102639  gdb_102640                  CCC(CC)CC(C)C       1.75907    0.917470    0.731540   0.1022   99.76 -0.2923  0.0844  0.3767  1824.8601  0.272898 -354.778939 -354.766516 -354.765572 -354.817399  45.312 -2605.750575 -2623.728708 -2640.327576 -2414.030888
102640  gdb_102641                  CCC(CC)CC(C)O       2.43604    0.884210    0.716300   1.6122   92.84 -0.2617  0.0685  0.3302  1742.4029  0.249751 -390.704265 -390.692277 -390.691333 -390.741787  43.944 -2422.558735 -2439.032102 -2454.444978 -2243.365383
102641  gdb_102642                  CCC(CC)OC(C)C       1.80654    1.038610    0.781340   0.9956   93.32 -0.2408  0.0827  0.3235  1686.5581  0.248637 -390.707175 -390.695003 -390.694059 -390.745090  44.010 -2424.384787 -2440.742691 -2456.155567 -2245.438045
102642  gdb_102643                  CCC(CO)CC(C)C       2.18882    0.884190    0.748950   1.6017   93.03 -0.2620  0.0745  0.3365  1737.7770  0.249550 -390.700942 -390.688799 -390.687855 -390.738501  44.052 -2420.473523 -2436.849625 -2452.262501 -2241.303388
102643  gdb_102644                  CCC(CO)CC(C)O       2.47835    0.883990    0.718230   2.1958   85.35 -0.2544  0.0629  0.3172  1677.1806  0.226411 -426.626861 -426.615113 -426.614169 -426.664159  42.682 -2237.653796 -2252.500031 -2266.726915 -2071.434819
102644  gdb_102645                  CCC(CO)OC(C)C       1.74561    1.215440    0.837490   2.2268   85.77 -0.2463  0.0689  0.3152  1533.6178  0.225897 -426.631792 -426.620181 -426.619237 -426.669039  42.089 -2240.748043 -2255.680247 -2269.907131 -2074.497063
102645  gdb_102646                  COC(CO)CC(C)C       2.18475    0.948520    0.780250   2.0797   85.74 -0.2500  0.0667  0.3168  1634.1370  0.226201 -426.622720 -426.611028 -426.610084 -426.660411  41.845 -2235.055281 -2249.936657 -2264.163541 -2069.082916
102646  gdb_102647                  COC(CO)CC(C)O       2.12590    1.046960    0.780940   3.2732   78.80 -0.2476  0.0642  0.3118  1546.3433  0.202832 -462.548609 -462.537246 -462.536301 -462.585603  40.730 -2052.216729 -2065.526822 -2078.567087 -1898.921928
102647  gdb_102648                  CCC(CC)CC1CC1       1.93247    0.939390    0.720320   0.1332   96.53 -0.2684  0.0911  0.3595  1759.7583  0.251079 -353.555361 -353.544077 -353.543133 -353.592747  41.498 -2465.795988 -2482.711748 -2498.124624 -2286.773318
102648  gdb_102649                  CCC(CC)CC1CO1       2.03378    0.975120    0.707570   1.6534   89.81 -0.2626  0.0902  0.3527  1701.9401  0.227081 -389.479146 -389.468118 -389.467174 -389.516340  39.785 -2281.637157 -2296.935826 -2311.162710 -2115.608943
102649  gdb_102650                  CCC(CC)CN1CC1       1.93869    0.992280    0.746610   1.0178   93.87 -0.2293  0.0889  0.3182  1690.7646  0.239292 -369.590830 -369.579739 -369.578795 -369.627891  40.415 -2339.448933 -2355.596622 -2370.416503 -2166.599697
102650  gdb_102651                  CCC(CC)OC1CC1       1.80357    1.234620    0.786190   0.9071   90.22 -0.2269  0.0840  0.3109  1570.9643  0.226258 -389.476237 -389.465077 -389.464133 -389.514079  40.382 -2279.811733 -2295.027571 -2309.254455 -2114.190145
102651  gdb_102652                  CCC(CC1CC1)OC       2.75869    0.871260    0.742030   0.9186   89.73 -0.2405  0.0843  0.3247  1676.6089  0.227019 -389.473986 -389.462885 -389.461941 -389.511230  39.945 -2278.399210 -2293.652072 -2307.878956 -2112.402372
102652  gdb_102653                  CCC(CC1CO1)OC       3.02992    0.901000    0.737830   2.1249   83.31 -0.2434  0.0847  0.3281  1607.3903  0.203017 -425.396407 -425.385535 -425.384591 -425.434041  38.221 -2093.384457 -2107.003285 -2120.044177 -1940.747285
102653  gdb_102654                  CCC(CN1CC1)OC       2.66520    0.920550    0.771470   1.7768   87.34 -0.2265  0.0869  0.3134  1609.4737  0.215354 -405.508411 -405.497554 -405.496610 -405.545068  38.828 -2151.397036 -2165.913829 -2179.547717 -1991.409224
102654  gdb_102655                  CCC(CO)CC1CC1       2.73937    0.889580    0.719860   1.8920   89.53 -0.2508  0.0854  0.3362  1677.3193  0.228154 -389.478457 -389.467689 -389.466745 -389.514711  39.901 -2281.204803 -2296.666625 -2310.893509 -2114.586731
102655  gdb_102656                  CCC(CO)CC1CO1       2.02360    1.003310    0.715680   2.0073   82.72 -0.2603  0.0767  0.3370  1631.6183  0.203743 -425.402078 -425.391309 -425.390365 -425.438873  38.485 -2096.943060 -2110.626521 -2123.667414 -1943.779409
102656  gdb_102657                  CCC(CO)CN1CC1       2.79253    0.926310    0.758810   2.9781   86.52 -0.2429  0.0826  0.3255  1600.6451  0.216820 -405.514390 -405.503968 -405.503024 -405.550337  38.360 -2155.148913 -2169.938672 -2183.572560 -1994.715569
102657  gdb_102658                  CCC(CO)OC1CC1       1.98013    1.169840    0.847050   2.0370   82.35 -0.2490  0.0775  0.3265  1474.5755  0.203904 -425.403222 -425.392767 -425.391823 -425.439528  38.274 -2097.660931 -2111.541430 -2124.582322 -1944.190427
102658  gdb_102659                  COC(CO)CC1CC1       2.84558    0.875350    0.741930   1.8438   82.34 -0.2465  0.0770  0.3235  1610.9223  0.204288 -425.397390 -425.386781 -425.385837 -425.433980  38.195 -2094.001298 -2107.785161 -2120.826053 -1940.709007
102659  gdb_102660                  COC(CO)CC1CO1       2.56165    0.916050    0.757230   3.5648   75.14 -0.2516  0.0670  0.3186  1551.9749  0.180223 -461.320860 -461.310535 -461.309590 -461.357454  36.341 -1909.644801 -1921.829144 -1933.683416 -1769.469958
102660  gdb_102661                  COC(CO)CN1CC1       2.40454    1.019580    0.816280   2.2486   79.88 -0.2316  0.0837  0.3153  1489.6365  0.192508 -441.431288 -441.420894 -441.419950 -441.467610  37.024 -1966.668427 -1979.698024 -1992.145920 -1819.585337
102661  gdb_102662                  C1CC1CC(CO)CO       2.95355    0.785470    0.695330   3.1457   82.43 -0.2443  0.0611  0.3054  1703.1924  0.205003 -425.403941 -425.393540 -425.392596 -425.440233  38.224 -2098.112110 -2112.026494 -2125.067386 -1944.632821
102662  gdb_102663                  OCC(CO)CC1CN1       3.18730    0.825650    0.691260   2.4417   78.74 -0.2466  0.0600  0.3066  1638.0381  0.193991 -441.444164 -441.433992 -441.433047 -441.479860  37.200 -1974.748233 -1987.917137 -2000.364405 -1827.272323
102663  gdb_102664                  OCC(CO)CC1CO1       3.17578    0.838750    0.698660   4.6748   75.53 -0.2435  0.0591  0.3026  1607.0933  0.180996 -461.326992 -461.316837 -461.315893 -461.363056  36.516 -1913.492687 -1925.783705 -1937.638605 -1772.985264
102664  gdb_102665                  C1CN1CC(CO)CO       3.03962    0.818370    0.719920   2.7780   79.31 -0.2394  0.0659  0.3053  1630.1259  0.193695 -441.439928 -441.429886 -441.428942 -441.475582  36.846 -1972.090105 -1985.340585 -1997.788481 -1824.587839
102665  gdb_102666                  C1CC1OC(CO)CO       2.55038    1.136850    0.985940   2.2305   75.09 -0.2450  0.0730  0.3180  1310.0483  0.181661 -461.327452 -461.317855 -461.316911 -461.362126  35.926 -1913.781341 -1926.422510 -1938.277410 -1772.401681
102666  gdb_102667                   CCC(CC)OC=NC       1.80457    1.025000    0.696880   2.8075   90.97 -0.2412  0.0334  0.2747  1735.2581  0.214079 -405.559890 -405.548207 -405.547262 -405.598721  40.662 -2183.700572 -2197.699043 -2211.332303 -2025.076965
102667  gdb_102668                   CCC(CO)OC=NC       2.12612    0.917550    0.702130   2.8344   83.90 -0.2504  0.0210  0.2714  1702.5177  0.191311 -441.482566 -441.471474 -441.470530 -441.519896  38.820 -1998.845833 -2011.437429 -2023.885325 -1852.395273
102668  gdb_102669                   CN=COC(CO)CO       2.19354    1.199560    1.125110   2.4091   75.01 -0.2454  0.0136  0.2590  1256.9768  0.170052 -477.413318 -477.403571 -477.402627 -477.448021  35.306 -1819.058857 -1830.716719 -1841.978623 -1684.074769
102669  gdb_102670                   CCC(CC)CCC#C       2.13368    0.787160    0.612430   0.9021   95.90 -0.2566  0.0591  0.3157  1911.2564  0.226061 -352.336041 -352.324359 -352.323415 -352.373776  42.174 -2328.513334 -2343.402240 -2357.629124 -2163.080626
102670  gdb_102671                   CCC(CC)CCC#N       2.13578    0.786050    0.611260   4.3336   90.72 -0.3088  0.0389  0.3477  1878.8078  0.215911 -368.445215 -368.433911 -368.432967 -368.482794  40.033 -2248.416830 -2262.653754 -2276.287642 -2089.263605
102671  gdb_102672                   CCC(CC)NCC#N       2.65928    0.927530    0.756580   3.1399   86.39 -0.2387  0.0267  0.2653  1580.9775  0.204493 -384.478185 -384.467058 -384.466113 -384.515264  39.581 -2120.501631 -2133.960444 -2147.000708 -1967.412025
102672  gdb_102673                   CCC(CC)OCC#C       1.78873    1.080860    0.724590   1.2235   88.83 -0.2473  0.0334  0.2807  1641.7397  0.201608 -388.253255 -388.241731 -388.240786 -388.291344  40.701 -2140.231141 -2153.441461 -2166.481725 -1988.135510
102673  gdb_102674                   CCC(CC)OCC#N       1.93516    1.113720    0.759990   3.2486   82.99 -0.2770  0.0117  0.2887  1551.2583  0.191680 -404.360712 -404.349669 -404.348725 -404.398726  38.536 -2059.057204 -2071.680175 -2084.128071 -1913.291884
102674  gdb_102675                   CCC(CCC#C)OC       3.14740    0.735760    0.622960   1.4879   89.16 -0.2461  0.0595  0.3056  1838.8662  0.201984 -388.254498 -388.242980 -388.242035 -388.292076  40.634 -2141.011135 -2154.225219 -2167.265484 -1988.594846
102675  gdb_102676                   CCC(CCC#N)OC       3.08294    0.719160    0.612850   5.1950   84.24 -0.2644  0.0428  0.3073  1836.9132  0.191966 -404.362134 -404.351069 -404.350125 -404.399618  38.380 -2059.949522 -2072.558688 -2085.006584 -1913.851622
102676  gdb_102677                   CCC(CO)CCC#C       2.17102    0.798790    0.618790   2.0404   88.86 -0.2540  0.0619  0.3159  1844.9316  0.202691 -388.258389 -388.246941 -388.245997 -388.295837  40.897 -2143.452772 -2156.710782 -2169.751674 -1990.954908
102677  gdb_102678                   CCC(CO)CCC#N       2.17594    0.798270    0.618210   5.1751   83.69 -0.2763  0.0419  0.3182  1811.2289  0.192562 -404.367823 -404.356768 -404.355824 -404.405103  38.728 -2063.519421 -2076.134862 -2088.582758 -1917.293509
102678  gdb_102679                   CCC(CO)NCC#N       2.02506    0.928820    0.709890   5.1668   80.16 -0.2419  0.0251  0.2670  1632.2808  0.181440 -420.404853 -420.394101 -420.393157 -420.441701  37.785 -1938.151908 -1950.068304 -1961.923204 -1798.032286
102679  gdb_102680                   CCC(CO)OCC#C       2.59123    0.838580    0.689190   2.0964   81.99 -0.2548  0.0273  0.2821  1679.4201  0.178925 -424.176571 -424.165572 -424.164627 -424.214041  38.829 -1955.778008 -1967.540037 -1979.394309 -1816.408887
102680  gdb_102681                   CCC(CO)OCC#N       2.04912    0.988870    0.754040   4.0504   76.58 -0.2696  0.0020  0.2716  1548.8157  0.168554 -440.283019 -440.272439 -440.271495 -440.320036  36.768 -1873.970915 -1885.106689 -1896.368594 -1740.694906
102681  gdb_102682                   COC(CO)CCC#C       2.66641    0.805400    0.673230   2.5000   81.66 -0.2504  0.0572  0.3076  1702.0669  0.179258 -424.179415 -424.168475 -424.167531 -424.216344  38.715 -1957.562644 -1969.361695 -1981.216595 -1817.854040
102682  gdb_102683                   COC(CO)CCC#N       2.66193    0.807380    0.674590   5.5841   76.59 -0.2668  0.0383  0.3051  1665.7032  0.169128 -440.288414 -440.277875 -440.276931 -440.325092  36.570 -1877.356326 -1888.517828 -1899.779732 -1743.867591
102683  gdb_102684                   C#CCCC(CO)CO       2.27549    0.785220    0.615270   2.1851   81.44 -0.2542  0.0565  0.3107  1793.2262  0.179329 -424.181068 -424.169890 -424.168946 -424.218255  39.578 -1958.599916 -1970.249621 -1982.104521 -1819.053210
102684  gdb_102685                 C(CC(CO)CO)C#N       3.50529    0.671770    0.589030   4.3151   76.41 -0.2606  0.0308  0.2914  1817.0538  0.169838 -440.292831 -440.282404 -440.281459 -440.329292  36.735 -1880.128033 -1891.359817 -1902.621093 -1746.503129
102685  gdb_102686                 C(C#N)NC(CO)CO       2.63852    0.841470    0.777550   4.2970   72.89 -0.2544  0.0133  0.2676  1524.8681  0.159367 -456.331713 -456.321826 -456.320881 -456.367997  34.954 -1755.922667 -1766.604125 -1777.272405 -1628.564068
102686  gdb_102687                   C#CCOC(CO)CO       2.65236    0.931520    0.829740   1.9660   74.36 -0.2554  0.0263  0.2817  1452.3437  0.156847 -460.101562 -460.091495 -460.090550 -460.137123  36.340 -1772.375953 -1782.945087 -1793.613367 -1644.923855
102687  gdb_102688                 C(C#N)OC(CO)CO       2.66495    0.934220    0.832710   4.0828   69.30 -0.2724  0.0051  0.2775  1418.7827  0.146529 -476.207288 -476.197589 -476.196645 -476.242586  34.342 -1690.115798 -1700.026675 -1710.102587 -1568.876039
102688  gdb_102689                   CCC(CC)CCC=O       2.09953    0.748620    0.584620   2.8801   90.89 -0.2475 -0.0186  0.2289  1966.9019  0.225957 -389.513748 -389.502021 -389.501077 -389.552427  40.946 -2303.350223 -2318.210264 -2332.437148 -2138.253860
102689  gdb_102690                   CCC(CC)CNC=O       2.80055    0.884520    0.760870   3.5873   86.69 -0.2515  0.0308  0.2824  1606.4764  0.216525 -405.587556 -405.576443 -405.575499 -405.624565  39.783 -2201.061236 -2215.417387 -2229.051275 -2041.294307
102690  gdb_102691                   CCC(CC)COC=O       2.46601    0.819550    0.684330   4.0808   84.07 -0.2776  0.0086  0.2863  1731.9085  0.203256 -425.458736 -425.447552 -425.446608 -425.496761  38.836 -2132.496465 -2145.919510 -2158.960402 -1980.104650
102691  gdb_102692                   CCC(CC)OCC=O       1.80707    0.992630    0.680970   2.9991   83.19 -0.2545 -0.0267  0.2279  1704.5313  0.201186 -425.434176 -425.422496 -425.421552 -425.473989  39.702 -2117.084844 -2130.196645 -2143.237537 -1965.815015
102692  gdb_102693                   CCC(CCC=O)OC       3.12441    0.692320    0.596920   2.9394   84.45 -0.2454 -0.0166  0.2288  1895.7468  0.201924 -425.432609 -425.421102 -425.420158 -425.470834  39.384 -2116.101538 -2129.321897 -2142.362789 -1963.835224
102693  gdb_102694                   CCC(CNC=O)OC       2.60075    0.819580    0.678560   4.0460   81.15 -0.2458  0.0375  0.2832  1717.0547  0.192180 -441.505183 -441.494078 -441.493134 -441.543156  38.265 -2013.038204 -2025.621642 -2038.069538 -1866.991132
102694  gdb_102695                   CCC(CO)CCC=O       2.13335    0.759800    0.590170   3.7525   83.89 -0.2445 -0.0155  0.2290  1898.2981  0.202540 -425.436651 -425.425146 -425.424202 -425.475100  39.675 -2118.637929 -2131.859544 -2144.900436 -1966.512177
102695  gdb_102696                   CCC(CO)CNC=O       2.29441    0.878090    0.673630   5.4090   80.96 -0.2367  0.0457  0.2825  1699.0733  0.193042 -441.513018 -441.502071 -441.501127 -441.550454  38.375 -2017.954737 -2030.637322 -2043.085218 -1871.570693
102696  gdb_102697                   CCC(CO)COC=O       2.73895    0.815710    0.688790   4.7245   77.11 -0.2617 -0.0020  0.2597  1675.6797  0.180208 -461.383748 -461.373012 -461.372067 -461.421162  37.222 -1949.107587 -1961.034023 -1972.888296 -1809.447302
102697  gdb_102698                   CCC(CO)OCC=O       2.10039    0.903780    0.694560   2.2082   76.13 -0.2612 -0.0348  0.2264  1653.9684  0.178481 -461.358149 -461.347096 -461.346152 -461.396122  37.841 -1933.043985 -1944.771500 -1956.626400 -1793.734477
102698  gdb_102699                   CCC(COC=O)OC       3.18068    0.895020    0.745480   3.9098   76.54 -0.2607  0.0130  0.2737  1551.9848  0.179286 -461.378116 -461.367127 -461.366183 -461.415683  37.315 -1945.573457 -1957.341133 -1969.196033 -1806.009180
102699  gdb_102700                   COC(CO)CCC=O       3.26915    0.688730    0.596160   2.1015   76.94 -0.2484 -0.0213  0.2270  1831.7431  0.179068 -461.355420 -461.344346 -461.343402 -461.393259  37.721 -1931.331512 -1943.045850 -1954.900751 -1791.937918
102700  gdb_102701                   COC(CO)CNC=O       2.56224    0.880280    0.728740   4.4430   73.59 -0.2480  0.0334  0.2814  1578.1813  0.169375 -477.430970 -477.420400 -477.419456 -477.468159  36.477 -1830.135646 -1841.277068 -1852.538972 -1696.711545
102701  gdb_102702                   COC(CO)COC=N       2.14504    1.161760    1.113010   3.7646   73.65 -0.2530  0.0218  0.2748  1268.8684  0.169054 -477.397044 -477.386769 -477.385825 -477.433159  36.079 -1808.846776 -1820.173313 -1831.435217 -1674.748730
102702  gdb_102703                   COC(CO)COC=O       2.17102    1.145200    1.073320   4.5875   69.23 -0.2596  0.0040  0.2636  1266.9960  0.156882 -497.299759 -497.289674 -497.288730 -497.335568  35.103 -1760.070501 -1770.627713 -1781.296621 -1632.518002
102703  gdb_102704                 C(CC(CO)CO)C=O       3.42062    0.635100    0.562380   3.7521   76.74 -0.2517 -0.0233  0.2284  1915.7804  0.179879 -461.361673 -461.350847 -461.349903 -461.399084  37.648 -1935.255326 -1947.125286 -1958.980187 -1795.593158
102704  gdb_102705                 C(C(CO)CO)NC=O       2.40843    0.872820    0.674100   4.9291   73.78 -0.2384  0.0442  0.2827  1633.5883  0.169616 -477.435099 -477.424409 -477.423465 -477.471999  37.107 -1832.726631 -1843.792752 -1855.054656 -1699.121180
102705  gdb_102706                   OCC(CO)COC=N       3.12097    0.778400    0.646540   4.7248   74.78 -0.2545  0.0080  0.2625  1696.6413  0.169070 -477.402153 -477.391470 -477.390526 -477.439217  36.879 -1812.052719 -1823.123233 -1834.385137 -1678.550179
102706  gdb_102707                 C(C(CO)COC=O)O       3.36915    0.817890    0.697800   3.6718   69.23 -0.2693  0.0164  0.2857  1571.0044  0.156822 -497.303281 -497.292868 -497.291924 -497.339625  36.068 -1762.280588 -1772.631976 -1783.300884 -1635.063806
102707  gdb_102708                 C(C=O)OC(CO)CO       2.76587    0.850670    0.766690   3.0116   68.89 -0.2602 -0.0315  0.2287  1522.4332  0.156298 -497.281992 -497.271746 -497.270802 -497.318594  35.475 -1748.921549 -1759.377731 -1770.046639 -1621.866664
102708  gdb_102709                 CCC(=NC)OC1CC1       2.45079    1.044920    0.797150   0.8716   86.40 -0.2379  0.0334  0.2713  1537.0568  0.191796 -404.339441 -404.328804 -404.327859 -404.376829  37.515 -2045.709460 -2058.587200 -2071.034469 -1899.551319
102709  gdb_102710                 CN=C(CO)OC1CC1       2.20902    1.149400    0.819570   1.1848   78.91 -0.2428  0.0241  0.2669  1452.8676  0.168454 -440.258918 -440.248634 -440.247690 -440.295645  36.153 -1858.847320 -1870.168838 -1881.430742 -1725.389334
102710  gdb_102711                 CN=C(CC1CC1)OC       3.12944    0.962390    0.802610   1.7859   85.21 -0.2381  0.0197  0.2578  1514.9507  0.192000 -404.325759 -404.315029 -404.314085 -404.363073  37.459 -2037.123882 -2049.943264 -2062.391160 -1890.919305
102711  gdb_102712                 COC(CC1CN1)=NC       3.21016    0.995560    0.825800   1.1264   81.72 -0.2410  0.0128  0.2538  1455.4997  0.181173 -420.366829 -420.356416 -420.355471 -420.403282  36.335 -1914.291506 -1926.420627 -1938.274900 -1773.924017
102712  gdb_102713                 COC(CC1CO1)=NC       3.17864    0.884420    0.760300   2.2543   78.24 -0.2449  0.0173  0.2621  1556.7946  0.167815 -440.247986 -440.237495 -440.236550 -440.285037  35.818 -1851.987392 -1863.179015 -1874.440292 -1718.732718
102713  gdb_102714                 CN=C(CN1CC1)OC       2.48096    1.113730    0.866630   1.9929   83.22 -0.2404  0.0244  0.2648  1422.6815  0.180825 -420.365112 -420.354761 -420.353817 -420.401508  36.128 -1913.214073 -1925.382100 -1937.237000 -1772.810816
102714  gdb_102715                 CCC(CC1CC1)C#C       2.60644    0.914850    0.717920   0.7464   92.26 -0.2553  0.0576  0.3129  1642.8818  0.203798 -351.115338 -351.104832 -351.103888 -351.151358  38.915 -2190.362835 -2204.212586 -2217.253478 -2037.224911
102715  gdb_102716                 CCC(CC1CC1)C#N       2.79625    0.869970    0.740640   3.7862   86.76 -0.2856  0.0360  0.3216  1633.1369  0.193640 -367.226534 -367.216382 -367.215438 -367.262439  36.751 -2111.535155 -2124.717864 -2137.165760 -1964.702441
102716  gdb_102717                 CCC(CC1CN1)C#N       3.11694    0.921230    0.755720   4.6327   83.14 -0.2469  0.0322  0.2791  1553.2797  0.182486 -383.265046 -383.255093 -383.254149 -383.300640  35.740 -1987.097610 -1999.516013 -2011.370913 -1846.447115
102717  gdb_102718                 CCC(CC1CO1)C#C       2.79968    0.858760    0.724130   1.8092   84.51 -0.2571  0.0471  0.3042  1624.7458  0.179821 -387.038894 -387.028611 -387.027667 -387.074954  37.133 -2006.060304 -2018.272257 -2030.127157 -1866.062419
102718  gdb_102719                 CCC(CC1CO1)C#N       3.16517    0.914890    0.749300   5.4151   79.82 -0.2736  0.0357  0.3093  1544.8995  0.169460 -403.145596 -403.135652 -403.134708 -403.181542  35.069 -1924.412598 -1935.948096 -1947.210000 -1790.720551
102719  gdb_102720                 CCC(CN1CC1)C#C       2.63384    0.958670    0.746140   1.1865   89.28 -0.2366  0.0576  0.2942  1574.9084  0.192141 -367.149293 -367.138991 -367.138047 -367.185028  37.803 -2063.065732 -2076.154315 -2088.602211 -1916.126342
102720  gdb_102721                 CCC(CN1CC1)C#N       2.84261    0.904490    0.764580   4.9442   84.14 -0.2462  0.0377  0.2839  1571.9264  0.181824 -383.258227 -383.248252 -383.247308 -383.293997  35.675 -1982.818626 -1995.223224 -2007.078124 -1842.278573
102721  gdb_102722                 CCC(NC1CC1)C#N       1.95739    1.162570    0.805900   4.4355   83.55 -0.2336  0.0323  0.2658  1488.2051  0.181783 -383.259448 -383.249354 -383.248410 -383.295483  36.465 -1983.584814 -1995.914739 -2007.769639 -1843.211051
102722  gdb_102723                 CCC(OC1CC1)C#C       1.92457    1.240000    0.832750   0.8027   85.44 -0.2518  0.0403  0.2921  1456.1829  0.179447 -387.034119 -387.023906 -387.022961 -387.069900  37.445 -2003.063949 -2015.319827 -2027.174100 -1862.890988
102723  gdb_102724                 CCC(OC1CC1)C#N       2.13990    1.218580    0.822390   3.3193   80.16 -0.2661  0.0215  0.2876  1431.6019  0.169003 -403.140634 -403.130723 -403.129779 -403.176351  35.486 -1921.298899 -1932.855104 -1944.117008 -1787.463152
102724  gdb_102725                 CNC(CC1CC1)C#N       2.72912    0.948280    0.745110   4.6599   84.00 -0.2413  0.0322  0.2735  1551.1532  0.182380 -383.258662 -383.248696 -383.247752 -383.294184  36.029 -1983.091592 -1995.501838 -2007.356738 -1842.395917
102725  gdb_102726                 CNC(CC1CN1)C#N       2.71296    0.922070    0.752160   3.1198   80.60 -0.2475  0.0234  0.2710  1541.5000  0.171235 -399.296946 -399.287097 -399.286153 -399.332684  35.034 -1858.510976 -1870.105459 -1881.367363 -1724.328216
102726  gdb_102727                 CNC(CC1CO1)C#N       2.65169    1.085280    0.849620   4.2748   76.03 -0.2384  0.0285  0.2668  1368.5154  0.158634 -419.180735 -419.171136 -419.170192 -419.215925  34.116 -1797.858466 -1808.721274 -1819.390182 -1670.069395
102727  gdb_102728                 CNC(CN1CC1)C#N       2.78095    0.985400    0.773420   4.1988   81.06 -0.2420  0.0284  0.2703  1490.3840  0.170757 -399.291796 -399.282000 -399.281056 -399.327232  34.923 -1855.279304 -1866.907046 -1878.168950 -1720.907037
102728  gdb_102729                 COC(CC1CC1)C#C       2.80524    0.971010    0.762940   0.8878   85.58 -0.2601  0.0396  0.2997  1531.5920  0.179787 -387.028870 -387.018613 -387.017669 -387.064768  37.197 -1999.770154 -2011.998422 -2023.853322 -1859.670612
102729  gdb_102730                 COC(CC1CC1)C#N       2.83158    0.969240    0.763220   3.4485   80.38 -0.2813  0.0198  0.3011  1506.0490  0.169414 -403.136183 -403.126231 -403.125286 -403.172036  35.236 -1918.505856 -1930.036334 -1941.297610 -1784.755450
102730  gdb_102731                 COC(CC1CN1)C#N       2.76472    0.929150    0.761770   1.9718   77.08 -0.2547  0.0131  0.2678  1512.9831  0.158297 -419.176207 -419.166404 -419.165459 -419.212017  34.223 -1795.017105 -1805.751901 -1816.420182 -1667.617090
102731  gdb_102732                 COC(CC1CO1)C#C       2.76720    0.949590    0.772220   1.0029   78.66 -0.2642  0.0338  0.2980  1499.9445  0.155931 -422.952750 -422.942738 -422.941794 -422.988588  35.437 -1815.670936 -1826.275211 -1836.944119 -1688.648682
102732  gdb_102733                 COC(CC1CO1)C#N       2.79084    0.954890    0.778780   3.0229   73.49 -0.2790  0.0138  0.2928  1466.6356  0.145552 -439.059403 -439.049695 -439.048751 -439.095192  33.466 -1733.992482 -1743.898339 -1753.974251 -1613.316854
102733  gdb_102734                 COC(CN1CC1)C#C       2.82488    1.021110    0.790980   0.4798   82.68 -0.2328  0.0374  0.2702  1466.8990  0.168162 -403.062990 -403.052959 -403.052014 -403.098492  36.092 -1872.576590 -1884.057494 -1895.318771 -1738.605928
102734  gdb_102735                 COC(CN1CC1)C#N       2.85272    1.017100    0.790230   3.2077   77.54 -0.2469  0.0175  0.2644  1443.6708  0.157801 -419.169781 -419.160064 -419.159120 -419.205169  34.134 -1790.984732 -1801.773494 -1812.442402 -1663.319909
102735  gdb_102736                 NCC(NC1CC1)C#N       1.95887    1.184670    0.815170   4.7240   80.21 -0.2260  0.0343  0.2602  1447.5051  0.171458 -399.304669 -399.294843 -399.293898 -399.340191  35.648 -1863.357228 -1874.966144 -1886.227421 -1729.038926
102736  gdb_102737                 NCC(OC1CC1)C#N       1.97713    1.251900    0.845280   3.3656   76.70 -0.2531  0.0186  0.2717  1390.8421  0.158550 -419.183491 -419.173776 -419.172831 -419.219041  34.802 -1799.587880 -1810.377898 -1821.046178 -1672.024713
102737  gdb_102738                 OCC(CC1CC1)C#C       2.53012    1.026260    0.780980   1.9332   85.13 -0.2513  0.0548  0.3061  1485.2740  0.180967 -387.036881 -387.026924 -387.025980 -387.071839  37.291 -2004.797129 -2017.213649 -2029.068549 -1864.107728
102738  gdb_102739                 OCC(CC1CC1)C#N       2.90692    0.860880    0.735910   3.2240   79.53 -0.2784  0.0271  0.3055  1579.7757  0.170449 -403.147850 -403.138049 -403.137105 -403.183426  35.282 -1925.827004 -1937.452235 -1948.714139 -1791.902778
102739  gdb_102740                 OCC(CC1CN1)C#N       3.18552    0.917290    0.752540   3.9471   75.85 -0.2520  0.0227  0.2747  1496.0290  0.159194 -419.186310 -419.176673 -419.175729 -419.221691  34.303 -1801.356828 -1812.195791 -1822.864699 -1673.687612
102740  gdb_102741                 OCC(CC1CO1)C#C       2.23947    1.081810    0.765290   2.3782   77.64 -0.2559  0.0546  0.3106  1471.0692  0.156278 -422.958447 -422.948363 -422.947419 -422.994336  35.902 -1819.245855 -1829.804949 -1840.473857 -1692.255604
102741  gdb_102742                 OCC(CC1CO1)C#N       3.24439    0.915960    0.751150   4.7446   72.56 -0.2781  0.0274  0.3055  1480.1774  0.146250 -439.067280 -439.057681 -439.056736 -439.102982  33.571 -1738.935371 -1748.909626 -1758.984911 -1618.205149
102742  gdb_102743                 OCC(CN1CC1)C#C       2.83535    0.948210    0.750910   2.2841   82.04 -0.2415  0.0448  0.2863  1515.0497  0.169088 -403.071897 -403.062017 -403.061072 -403.107187  36.185 -1878.165812 -1889.741471 -1901.002747 -1744.062119
102743  gdb_102744                 OCC(CN1CC1)C#N       2.97177    0.895490    0.761540   4.3213   76.91 -0.2513  0.0295  0.2808  1516.6897  0.158575 -419.179497 -419.169858 -419.168913 -419.215038  34.207 -1797.081610 -1807.919317 -1818.587598 -1669.512795
102744  gdb_102745                 OCC(NC1CC1)C#N       2.88589    1.013990    0.845400   3.3809   76.49 -0.2296  0.0246  0.2542  1389.6853  0.158824 -419.181832 -419.172205 -419.171261 -419.217357  34.783 -1798.546843 -1809.392081 -1820.060989 -1670.967988
102745  gdb_102746                 OCC(OC1CC1)C#C       2.83683    1.074270    0.881630   2.1195   78.31 -0.2518  0.0311  0.2829  1355.2485  0.156439 -422.951288 -422.941607 -422.940662 -422.986399  35.657 -1814.753518 -1825.565498 -1836.233779 -1687.275065
102746  gdb_102747                 OCC(OC1CC1)C#N       2.44777    1.174350    0.917280   4.1490   72.64 -0.2755  0.0159  0.2914  1309.9368  0.145930 -439.060832 -439.051367 -439.050422 -439.096096  33.783 -1734.889193 -1744.947534 -1755.022819 -1613.884122
102747  gdb_102748                 CCC(CC1CC1)C=O       2.65058    0.865630    0.736140   2.5707   86.81 -0.2447 -0.0187  0.2261  1657.8394  0.203444 -388.294169 -388.283536 -388.282592 -388.331419  37.816 -2165.905044 -2179.674474 -2192.715366 -2013.282933
102748  gdb_102749                 CCC(CC1CO1)C=O       3.05138    0.924000    0.754840   4.1405   79.85 -0.2413 -0.0138  0.2275  1546.3365  0.179630 -424.216380 -424.206085 -424.205140 -424.252975  36.032 -1980.758514 -1992.962309 -2004.816581 -1840.840322
102749  gdb_102750                 CCC(CN1CC1)C=O       2.83011    0.898140    0.766030   3.4879   84.26 -0.2370 -0.0117  0.2253  1583.1348  0.191943 -404.328442 -404.318106 -404.317162 -404.364854  36.655 -2038.807489 -2051.874109 -2064.322005 -1892.036899
102750  gdb_102751                 CCC(OC1CC1)C=O       2.02486    1.129220    0.814160   2.0122   80.07 -0.2433 -0.0298  0.2135  1479.4816  0.179219 -424.212889 -424.202616 -424.201672 -424.249576  36.382 -1978.567880 -1990.785480 -2002.640380 -1838.707419
102751  gdb_102752                 CCN(CC1CC1)C=O       2.30270    1.092700    0.831560   3.7171   84.04 -0.2376  0.0316  0.2692  1477.3088  0.193836 -404.363635 -404.353617 -404.352673 -404.399636  36.187 -2060.891413 -2074.157581 -2086.605477 -1913.862917
102752  gdb_102753                 CCN(CC1CN1)C=O       2.06744    1.165590    0.820310   3.1013   80.99 -0.2448  0.0264  0.2712  1445.6194  0.182702 -420.402482 -420.392655 -420.391711 -420.438265  35.187 -1936.664084 -1949.160926 -1961.015826 -1795.876165
102753  gdb_102754                 CCN(CC1CO1)C=O       2.04282    1.187440    0.835920   2.5388   77.44 -0.2412  0.0279  0.2691  1418.1467  0.169761 -440.286551 -440.276714 -440.275770 -440.322882  34.528 -1876.187277 -1887.789290 -1899.051194 -1742.480796
102754  gdb_102755                 COC(CC1CC1)C=O       2.41852    1.007260    0.755330   2.0324   80.34 -0.2415 -0.0302  0.2113  1533.2550  0.179524 -424.207676 -424.197350 -424.196406 -424.244520  36.157 -1975.296676 -1987.481018 -1999.335918 -1835.534734
102755  gdb_102756                 COC(CC1CO1)C=O       2.29248    1.021230    0.788420   2.3082   73.38 -0.2464 -0.0335  0.2129  1475.2838  0.155586 -460.131109 -460.121004 -460.120060 -460.167917  34.422 -1790.916961 -1801.462250 -1812.131158 -1664.247367
102756  gdb_102757                 COC(CN1CC1)C=O       2.31681    1.098830    0.788700   2.3273   77.20 -0.2363 -0.0326  0.2037  1459.2364  0.167766 -440.241251 -440.231124 -440.230180 -440.277745  35.094 -1847.761119 -1859.181155 -1870.443059 -1714.156923
102757  gdb_102758                 OCC(CC1CC1)C=O       2.72364    0.866000    0.734440   2.8525   79.43 -0.2468 -0.0195  0.2273  1597.5063  0.180285 -424.215167 -424.204892 -424.203948 -424.251766  36.409 -1979.997345 -1992.213691 -2004.068591 -1840.081664
102758  gdb_102759                 OCC(CC1CN1)C=O       2.65878    0.898620    0.748750   4.5409   75.66 -0.2402 -0.0244  0.2158  1544.1773  0.169079 -440.254545 -440.244392 -440.243448 -440.290963  35.436 -1856.103224 -1867.506945 -1878.768849 -1722.451337
102759  gdb_102760                 OCC(CC1CO1)C=O       2.69891    0.894100    0.745970   3.8798   71.99 -0.2504 -0.0270  0.2234  1525.7162  0.156304 -460.137291 -460.127250 -460.126306 -460.173575  34.695 -1794.796222 -1805.381671 -1816.050579 -1667.797813
102760  gdb_102761                 OCC(CN1CC1)C=O       3.32905    0.836040    0.739440   3.8028   76.64 -0.2433 -0.0323  0.2110  1563.2714  0.169344 -440.253354 -440.243685 -440.242740 -440.288888  34.583 -1855.355860 -1867.063296 -1878.324572 -1721.149255
102761  gdb_102762                 OCC(OC1CC1)C=O       2.35681    1.109230    0.848320   3.2260   72.62 -0.2429 -0.0305  0.2124  1390.2150  0.156214 -460.133289 -460.123471 -460.122527 -460.169593  34.695 -1792.284931 -1803.010315 -1813.679223 -1665.299072
102762  gdb_102763                  CC#CC(CO)CC=O       3.23307    0.746150    0.634650   3.1548   82.58 -0.2480 -0.0261  0.2219  1753.2330  0.155598 -423.008460 -422.997459 -422.996515 -423.047236  36.927 -1850.629463 -1860.613131 -1871.282039 -1725.450830
102763  gdb_102764                  CC#CC(CO)NC=O       1.92704    1.015440    0.736910   3.6673   78.95 -0.2490  0.0252  0.2743  1567.4947  0.145516 -439.081696 -439.071066 -439.070122 -439.119837  35.794 -1747.981540 -1757.308834 -1767.384746 -1628.781813
102764  gdb_102765                  CC#CC(CO)OC=N       1.67961    1.129440    0.752070   3.7068   79.72 -0.2581  0.0163  0.2744  1552.4943  0.144536 -439.048233 -439.037424 -439.036480 -439.086742  35.947 -1726.983207 -1736.198176 -1746.274088 -1608.014403
102765  gdb_102766                  CC#CC(CO)OC=O       1.69016    1.108420    0.743050   3.5540   75.14 -0.2639 -0.0025  0.2614  1542.1793  0.132186 -458.950890 -458.940201 -458.939257 -458.991396  35.010 -1678.170537 -1686.572255 -1696.055171 -1567.192432
102766  gdb_102767                  CCC(CC=O)C#CC       2.30028    0.797330    0.619760   2.9086   89.29 -0.2432 -0.0238  0.2194  1825.2845  0.178420 -387.085201 -387.073741 -387.072796 -387.124489  38.538 -2035.118364 -2046.591738 -2058.446011 -1897.146077
102767  gdb_102768                  CCC(NC=O)C#CC       2.32172    0.875810    0.686300   3.8637   86.49 -0.2445  0.0255  0.2699  1698.7861  0.168271 -403.157917 -403.146692 -403.145748 -403.197330  37.723 -1932.144137 -1942.875796 -1954.137700 -1800.627663
102768  gdb_102769                  CCC(OC=N)C#CC       1.67964    1.056860    0.673880   3.6979   87.47 -0.2567  0.0227  0.2794  1708.6454  0.167577 -403.127100 -403.115821 -403.114877 -403.167222  37.654 -1912.806192 -1923.503965 -1934.765869 -1781.734622
102769  gdb_102770                  CCC(OC=O)C#CC       1.70882    1.032590    0.668760   4.3020   82.82 -0.2638  0.0050  0.2689  1695.6080  0.155355 -423.030351 -423.019291 -423.018347 -423.069397  36.659 -1864.366262 -1874.312907 -1884.981815 -1739.357057
102770  gdb_102771                  COC(CC=O)C#CC       2.34455    0.816500    0.625610   3.8282   82.54 -0.2428 -0.0217  0.2211  1773.5072  0.154555 -422.998636 -422.987416 -422.986472 -423.037455  36.907 -1844.464814 -1854.311058 -1864.979966 -1719.313164
102771  gdb_102772                CC(=O)C(CO)CC=O       2.49352    1.080520    0.845410   2.3517   73.26 -0.2464 -0.0425  0.2039  1380.6521  0.155689 -460.190421 -460.180215 -460.179271 -460.226476  35.677 -1828.135775 -1838.617685 -1849.286593 -1700.993666
102772  gdb_102773                CC(=O)C(CO)NC=O       2.37511    1.148050    0.950080   1.5823   69.59 -0.2602 -0.0308  0.2293  1291.0547  0.145260 -476.264745 -476.254710 -476.253766 -476.300413  35.080 -1726.170582 -1735.870617 -1745.946529 -1605.163002
102773  gdb_102774                CC(=O)C(CO)OC=N       2.29018    1.226090    0.919280   4.2257   71.49 -0.2513 -0.0283  0.2230  1304.6289  0.144543 -476.228176 -476.218112 -476.217168 -476.263931  35.226 -1703.223206 -1712.905042 -1722.980954 -1582.270219
102774  gdb_102775                CC(=O)C(CO)OC=O       2.30519    1.226380    0.917170   4.9680   66.75 -0.2659 -0.0352  0.2307  1279.9755  0.132287 -496.131434 -496.121563 -496.120619 -496.166955  34.234 -1654.787669 -1663.702062 -1673.184978 -1540.425408
102775  gdb_102776                CCC(CC=O)C(C)=O       2.05982    1.027250    0.798330   3.3172   80.57 -0.2477 -0.0323  0.2154  1510.5722  0.178090 -424.263295 -424.252199 -424.251255 -424.301033  37.985 -2010.198099 -2021.899259 -2033.754159 -1870.997150
102776  gdb_102777                CCC(CC=O)C(N)=O       2.56151    1.008780    0.898760   4.8314   75.81 -0.2497 -0.0243  0.2253  1378.0007  0.168263 -440.333839 -440.322991 -440.322047 -440.371145  37.450 -1905.860922 -1916.828524 -1928.090428 -1772.766263
102777  gdb_102778        CCC(NC=[NH2+])C([O-])=O       2.34566    1.309080    0.905400   2.7748   71.59 -0.2402  0.0172  0.2574  1306.5843  0.160321 -456.388451 -456.379312 -456.378368 -456.422887  33.665 -1791.526272 -1802.677107 -1813.346015 -1663.008037
102778  gdb_102779                CCC(NC=O)C(C)=O       2.10264    1.157780    0.910810   2.4948   77.15 -0.2506 -0.0286  0.2220  1377.3745  0.168266 -440.340501 -440.329844 -440.328900 -440.377291  36.829 -1910.041387 -1921.128844 -1932.390748 -1776.622934
102779  gdb_102780                CCC(NC=O)C(N)=O       1.74367    1.510800    0.903260   2.3686   73.28 -0.2402  0.0066  0.2467  1314.7260  0.158744 -456.414623 -456.404589 -456.403645 -456.450085  35.924 -1807.949438 -1818.538652 -1829.207560 -1680.075026
102780  gdb_102781                CCC(OC=N)C(C)=O       1.70980    1.339800    0.841410   1.3611   78.27 -0.2456 -0.0249  0.2207  1422.4983  0.167146 -440.307223 -440.296376 -440.295432 -440.344952  37.125 -1889.159143 -1900.127372 -1911.389276 -1756.329920
102781  gdb_102782                CCC(OC=N)C(N)=O       1.73090    1.589830    0.925440   3.7084   73.99 -0.2414  0.0059  0.2472  1296.2280  0.158393 -456.387904 -456.377984 -456.377040 -456.423283  35.701 -1791.183025 -1801.843775 -1812.512683 -1663.256530
102782  gdb_102783                CCC(OC=O)C(C)=O       1.76624    1.385650    0.821230   5.9582   74.18 -0.2624 -0.0336  0.2288  1405.7604  0.155249 -460.208192 -460.197780 -460.196836 -460.244415  35.987 -1839.287237 -1849.639881 -1860.308789 -1712.250550
102783  gdb_102784                CCC(OC=O)C(N)=O       1.87585    1.273930    0.826160   0.6168   70.09 -0.2566 -0.0065  0.2501  1381.4215  0.145217 -476.285332 -476.275102 -476.274158 -476.321820  35.432 -1739.089110 -1748.666780 -1758.742692 -1618.596087
102784  gdb_102785                CCN(CC=O)C(=O)C       2.05056    1.151790    0.826800   4.0567   77.74 -0.2416 -0.0302  0.2114  1433.3443  0.167556 -440.325862 -440.315166 -440.314222 -440.363048  36.771 -1900.855283 -1911.918267 -1923.180171 -1767.685323
102785  gdb_102786                CCN(CC=O)C(=O)N       2.27391    1.270120    0.902090   3.1185   74.26 -0.2362 -0.0474  0.1888  1308.8005  0.158054 -456.389016 -456.378930 -456.377986 -456.424741  35.726 -1791.880815 -1802.437399 -1813.106307 -1664.171438
102786  gdb_102787        C[NH2+]C(CC=O)C([O-])=O       2.26999    1.194370    0.889020   3.2351   68.81 -0.2516 -0.0444  0.2073  1309.0670  0.145905 -476.259368 -476.249620 -476.248676 -476.295023  33.822 -1722.796467 -1732.676596 -1742.752508 -1601.780728
102787  gdb_102788                COC(CC=O)C(C)=O       2.15198    1.086020    0.784800   1.8678   74.03 -0.2401 -0.0306  0.2095  1457.6449  0.154141 -460.175881 -460.165022 -460.164078 -460.213330  36.420 -1819.011794 -1829.083941 -1839.752849 -1692.744433
102788  gdb_102789                COC(CC=O)C(N)=O       2.23866    1.064190    0.810920   3.1438   70.42 -0.2424 -0.0263  0.2160  1415.8562  0.143825 -476.248169 -476.237401 -476.236457 -476.285683  36.115 -1715.768993 -1725.009063 -1735.084975 -1595.919794
102789  gdb_102790                NC(=O)C(CO)CC=O       2.33748    1.052900    0.797270   5.8510   69.49 -0.2396 -0.0130  0.2266  1411.8293  0.145422 -476.260673 -476.250479 -476.249535 -476.297141  35.634 -1723.615366 -1733.215626 -1743.291538 -1603.109792
102790  gdb_102791                NC(=O)C(CO)NC=O       2.34416    1.159710    0.972760   2.5499   65.98 -0.2575  0.0088  0.2663  1254.1589  0.134930 -492.335933 -492.326019 -492.325074 -492.371580  34.741 -1622.237522 -1631.124304 -1640.606593 -1507.594138
102791  gdb_102792                NC(=O)C(CO)OC=N       2.01096    1.334940    0.942770   1.8713   67.68 -0.2491  0.0053  0.2544  1260.4461  0.135371 -492.303426 -492.293840 -492.292896 -492.338737  33.991 -1601.839087 -1610.931692 -1620.414608 -1486.984859
102792  gdb_102793                NC(=O)C(CO)OC=O       2.05791    1.305810    0.924390   3.8049   63.21 -0.2591 -0.0083  0.2507  1249.6604  0.122959 -512.205483 -512.196037 -512.195093 -512.240765  33.072 -1552.649911 -1560.941815 -1569.831735 -1444.515050
102793  gdb_102794        [NH3+]CC(NC=O)C([O-])=O       2.67192    1.208280    0.860470   9.8070   68.68 -0.2004 -0.0111  0.1893  1271.8033  0.135132 -492.309996 -492.301442 -492.300498 -492.343646  31.353 -1605.961821 -1615.702016 -1625.184932 -1490.065301
102794  gdb_102795        [NH3+]CC(OC=N)C([O-])=O       2.03571    1.802960    1.264650   2.8487   64.28 -0.2570  0.0116  0.2686  1041.6503  0.137537 -492.315854 -492.307298 -492.306354 -492.349284  31.586 -1609.637769 -1619.376708 -1628.859624 -1493.603197
102795  gdb_102796        [NH3+]CC(OC=O)C([O-])=O       1.87836    1.436470    0.843230  13.1538   66.54 -0.1955 -0.0303  0.1653  1287.1520  0.123020 -512.146376 -512.136824 -512.135879 -512.182235  32.577 -1515.559737 -1523.785125 -1532.674417 -1407.786949
102796  gdb_102797        OCC(NC=[NH2+])C([O-])=O       1.56340    1.162930    0.789110   2.1297   79.33 -0.1538 -0.0017  0.1521  1476.5951  0.131484 -492.272025 -492.260568 -492.259624 -492.311349  37.389 -1582.134677 -1590.053213 -1599.536129 -1469.798643
102797  gdb_102798                 CC(C)C(CO)CC=O       1.57169    1.189170    0.821860   3.6182   82.65 -0.2441 -0.0149  0.2291  1520.6628  0.202209 -425.436382 -425.424978 -425.424034 -425.473899  40.236 -2118.469129 -2131.754122 -2144.795014 -1965.758539
102798  gdb_102799                 CC(C)C(CO)NC=O       1.83275    1.289120    0.887320   3.9430   79.87 -0.2460  0.0357  0.2817  1398.5762  0.192397 -441.514455 -441.503451 -441.502507 -441.551778  39.092 -2018.856468 -2031.503284 -2043.951180 -1872.401515
102799  gdb_102800                 CC(C)C(CO)OC=O       1.99525    1.158080    0.820060   3.1737   76.41 -0.2760  0.0012  0.2773  1449.8648  0.179609 -461.388860 -461.378125 -461.377181 -461.425590  37.899 -1952.315413 -1964.242477 -1976.097377 -1812.225912
102800  gdb_102801                 CC(O)C(CO)CC=O       2.35141    0.979200    0.833230   4.6008   75.47 -0.2530 -0.0243  0.2287  1453.2129  0.179327 -461.365670 -461.354876 -461.353932 -461.402301  38.486 -1937.763480 -1949.653520 -1961.508420 -1797.611855
102801  gdb_102802                 CC(O)C(CO)NC=O       1.98434    1.347740    0.957860   1.5333   72.29 -0.2546  0.0213  0.2760  1281.7724  0.170165 -477.447830 -477.437793 -477.436849 -477.483026  36.592 -1840.715448 -1852.191332 -1863.453236 -1706.040721
102802  gdb_102803                 CC(O)C(CO)OC=N       1.89360    1.272630    0.929000   3.8204   74.04 -0.2588  0.0148  0.2736  1346.3568  0.168920 -477.413663 -477.403368 -477.402424 -477.449506  36.904 -1819.275348 -1830.589335 -1841.851239 -1685.006620
102803  gdb_102804                 CC(O)C(CO)OC=O       2.02112    1.235680    0.845930   3.5584   69.53 -0.2726  0.0129  0.2855  1367.9957  0.156011 -497.315604 -497.305126 -497.304182 -497.351649  36.847 -1770.013381 -1780.323982 -1790.992890 -1642.608974
102804  gdb_102805                 CCC(CC=O)C(C)C       2.07623    1.037550    0.856590   2.7814   89.46 -0.2470 -0.0188  0.2282  1526.3406  0.225913 -389.512022 -389.500530 -389.499586 -389.549378  41.393 -2302.267143 -2317.274648 -2331.501532 -2136.340585
102805  gdb_102806                 CCC(CC=O)C(C)O       2.13408    1.021570    0.770830   3.2883   82.68 -0.2457 -0.0165  0.2292  1545.7912  0.202220 -425.440942 -425.429670 -425.428726 -425.478271  40.211 -2121.330570 -2134.698394 -2147.739286 -1968.502008
102806  gdb_102807                 CCC(NC=O)C(C)C       1.73418    1.309560    0.855700   3.6116   86.82 -0.2480  0.0341  0.2821  1475.3345  0.215351 -405.591061 -405.579628 -405.578684 -405.628879  40.747 -2203.260655 -2217.416003 -2231.049891 -2044.001381
102807  gdb_102808                 CCC(NC=O)C(C)O       1.59262    1.440980    0.912850   2.3305   79.39 -0.2519  0.0268  0.2787  1391.0473  0.191735 -441.519710 -441.508470 -441.507526 -441.557055  39.559 -2022.154028 -2034.652752 -2047.100648 -1875.712880
102808  gdb_102809                 CCC(OC=O)C(C)C       1.82643    1.227190    0.781400   4.0628   83.50 -0.2740  0.0115  0.2855  1525.2297  0.202527 -425.466474 -425.455273 -425.454329 -425.503628  39.662 -2137.352130 -2150.764507 -2163.805399 -1984.413754
102809  gdb_102810                 CCC(OC=O)C(C)O       1.64686    1.344170    0.872830   3.2234   76.19 -0.2740  0.0018  0.2758  1416.0269  0.179186 -461.394708 -461.383879 -461.382934 -461.431331  38.213 -1955.985086 -1967.853164 -1979.707436 -1815.828441
102810  gdb_102811                 COC(CC=O)C(C)C       2.46882    0.958040    0.809240   2.3903   83.60 -0.2491 -0.0237  0.2254  1533.8108  0.201477 -425.432108 -425.420699 -425.419755 -425.469352  39.959 -2115.787156 -2129.069011 -2142.109903 -1962.905255
102811  gdb_102812                 COC(CC=O)C(C)O       2.32188    1.031830    0.759240   3.2419   76.88 -0.2477 -0.0203  0.2274  1509.2168  0.177872 -461.359391 -461.348261 -461.347317 -461.396474  38.773 -1933.823351 -1945.502548 -1957.357448 -1793.955360
102812  gdb_102813                 CCC(CC=O)C1CC1       2.22701    0.993390    0.735070   2.8284   86.77 -0.2460 -0.0185  0.2274  1588.6553  0.203374 -388.293018 -388.282487 -388.281543 -388.329672  37.823 -2165.182781 -2179.016217 -2192.057109 -2012.186675
102813  gdb_102814                 CCC(CC=O)C1CO1       2.18269    1.024960    0.745810   3.0408   79.60 -0.2501 -0.0219  0.2282  1531.7602  0.179574 -424.216249 -424.205959 -424.205015 -424.252894  36.016 -1980.676310 -1992.883243 -2004.738143 -1840.789494
102814  gdb_102815                 CCC(CC=O)N1CC1       2.29193    1.038430    0.763370   3.1281   83.86 -0.2412 -0.0220  0.2193  1522.3088  0.191593 -404.327804 -404.317504 -404.316560 -404.364219  36.778 -2038.407138 -2051.496348 -2063.944244 -1891.638431
102815  gdb_102816                 CCC(NC=O)C1CC1       1.66857    1.436860    0.886500   3.5990   83.33 -0.2468  0.0323  0.2791  1403.8986  0.193371 -404.369569 -404.359306 -404.358361 -404.405600  37.005 -2064.615052 -2077.727480 -2090.174748 -1917.605381
102816  gdb_102817                 CCC(NC=O)C1CN1       1.76439    1.443350    0.900250   4.1517   79.70 -0.2359  0.0214  0.2573  1360.7265  0.182510 -420.410687 -420.400699 -420.399755 -420.446106  35.868 -1941.812795 -1954.208608 -1966.063508 -1800.796463
102817  gdb_102818                 CCC(NC=O)C1CO1       2.07663    1.284170    0.900340   2.2315   76.28 -0.2532  0.0279  0.2811  1339.6935  0.169784 -440.292631 -440.282815 -440.281871 -440.328300  34.894 -1880.002531 -1891.617723 -1902.879627 -1745.880640
102818  gdb_102819                 CCC(OC=N)C1CO1       1.66037    1.498150    0.864170   4.0558   77.71 -0.2596  0.0189  0.2786  1379.0769  0.168705 -440.258724 -440.248687 -440.247743 -440.295196  35.010 -1858.725584 -1870.202096 -1881.464000 -1725.107582
102819  gdb_102820                 CCC(OC=O)C1CC1       1.74438    1.291990    0.797470   4.1666   80.36 -0.2721  0.0120  0.2841  1473.3292  0.180465 -424.243797 -424.233704 -424.232760 -424.279848  35.913 -1997.962928 -2010.293480 -2022.148380 -1857.703371
102820  gdb_102821                 CCC(OC=O)C1CN1       1.71560    1.439360    0.864780   3.4179   76.39 -0.2521 -0.0011  0.2510  1373.9005  0.169544 -440.282785 -440.272922 -440.271978 -440.318683  34.719 -1873.824078 -1885.409776 -1896.671680 -1739.845886
102821  gdb_102822                 CCC(OC=O)C1CO1       1.77904    1.393880    0.855400   4.0195   73.08 -0.2742  0.0021  0.2762  1365.3327  0.156534 -460.162212 -460.152397 -460.151453 -460.198321  33.997 -1810.434374 -1821.161640 -1831.830548 -1683.326150
102822  gdb_102823                 COC(CC=O)C1CC1       2.64398    0.986660    0.786640   2.8102   80.10 -0.2411 -0.0192  0.2218  1487.6279  0.179730 -424.207914 -424.197627 -424.196682 -424.244463  36.122 -1975.446023 -1987.654838 -1999.509110 -1835.498966
102823  gdb_102824                 COC(CC=O)C1CN1       2.60794    0.986740    0.769250   2.4458   76.92 -0.2538 -0.0284  0.2254  1483.4234  0.168166 -440.245834 -440.235671 -440.234726 -440.282244  35.237 -1850.636993 -1862.034439 -1873.295715 -1716.980086
102824  gdb_102825                 COC(CC=O)C1CO1       2.19738    1.056250    0.766510   4.3120   72.91 -0.2443 -0.0208  0.2235  1473.4675  0.155423 -460.130512 -460.120325 -460.119381 -460.167324  34.564 -1790.542338 -1801.036171 -1811.705079 -1663.875254
102825  gdb_102826                 OCC(CC=O)C1CC1       2.58089    1.034000    0.805020   4.0692   79.49 -0.2435 -0.0377  0.2058  1453.6589  0.180846 -424.219410 -424.209645 -424.208701 -424.254730  35.641 -1982.659866 -1995.196241 -2007.051141 -1841.941600
102826  gdb_102827                 OCC(CC=O)C1CN1       2.58970    1.041710    0.810700   2.5013   75.72 -0.2422 -0.0432  0.1991  1421.4214  0.169703 -440.258683 -440.249055 -440.248111 -440.293971  34.654 -1858.699856 -1870.433019 -1881.694923 -1724.338884
102827  gdb_102828                 OCC(CC=O)C1CO1       2.58579    1.052450    0.814110   2.6309   72.34 -0.2511 -0.0412  0.2100  1397.9303  0.156965 -460.141899 -460.132383 -460.131439 -460.177124  33.858 -1797.687783 -1808.602675 -1819.271583 -1670.024842
102828  gdb_102829                 OCC(CC=O)N1CC1       1.98039    1.380750    0.923000   0.4002   76.04 -0.2450 -0.0254  0.2196  1297.5737  0.169082 -440.255948 -440.246313 -440.245369 -440.291004  34.770 -1856.983619 -1868.712389 -1879.974293 -1722.477064
102829  gdb_102830                 OCC(NC=O)C1CC1       1.70550    1.494440    0.905250   4.1916   76.44 -0.2444  0.0355  0.2800  1326.6762  0.170427 -440.292535 -440.282711 -440.281767 -440.327878  35.354 -1879.942290 -1891.552462 -1902.814366 -1745.615831
102830  gdb_102831                 OCC(NC=O)C1CN1       1.81026    1.503270    0.927560   5.1666   72.83 -0.2335  0.0250  0.2585  1278.2073  0.159542 -456.333285 -456.323746 -456.322802 -456.368063  34.208 -1756.909111 -1767.808942 -1778.477850 -1628.605483
102831  gdb_102832                 OCC(NC=O)C1CO1       2.02626    1.332180    0.950790   2.2180   69.02 -0.2559  0.0194  0.2753  1260.1524  0.146629 -476.213283 -476.203854 -476.202909 -476.248541  33.269 -1693.877714 -1703.958019 -1714.033303 -1572.612855
102832  gdb_102833                 OCC(OC=N)C1CC1       2.05132    1.163120    0.826240   3.3838   78.27 -0.2594  0.0192  0.2785  1432.6213  0.169693 -440.261522 -440.251654 -440.250709 -440.298132  35.121 -1860.481354 -1872.063915 -1883.325191 -1726.949949
102833  gdb_102834                 OCC(OC=N)C1CN1       1.95219    1.335680    0.945530   4.2386   74.02 -0.2455  0.0086  0.2541  1296.5251  0.158516 -456.299557 -456.289836 -456.288891 -456.336102  34.083 -1735.744487 -1746.530112 -1757.198392 -1608.549668
102834  gdb_102835                 OCC(OC=N)C1CO1       1.87850    1.577740    1.139290   3.3075   69.60 -0.2539  0.0274  0.2813  1149.4985  0.146343 -476.179069 -476.169754 -476.168809 -476.213762  33.274 -1672.408121 -1682.559962 -1692.635246 -1550.788720
102835  gdb_102836                 OCC(OC=O)C1CC1       1.84859    1.271290    0.833140   3.3449   73.32 -0.2755  0.0030  0.2785  1391.0773  0.157457 -460.165481 -460.155811 -460.154867 -460.201294  34.205 -1812.485700 -1823.303956 -1833.972864 -1685.191735
102836  gdb_102837                 OCC(OC=O)C1CN1       1.93572    1.239020    0.829870   2.3357   69.43 -0.2575 -0.0054  0.2520  1367.6453  0.146202 -476.202150 -476.192478 -476.191533 -476.238162  33.453 -1686.891657 -1696.819477 -1706.894761 -1566.099939
102837  gdb_102838                 OCC(OC=O)C1CO1       2.74101    0.996710    0.796600   2.3044   66.21 -0.2745 -0.0034  0.2712  1393.0286  0.133929 -496.084046 -496.074800 -496.073856 -496.119671  32.129 -1625.051272 -1634.357858 -1643.840774 -1510.754273
102838  gdb_102839                  CCC(CC#C)NC=O       2.03316    1.203230    0.837740   3.5995   81.81 -0.2501  0.0316  0.2816  1417.6839  0.168224 -403.148004 -403.137328 -403.136384 -403.184850  37.625 -1925.923640 -1936.999801 -1948.261705 -1792.796351
102839  gdb_102840                  CCC(CC#C)OC=N       1.85736    1.251500    0.797090   3.2617   83.34 -0.2528  0.0279  0.2807  1463.7370  0.167687 -403.119397 -403.108780 -403.107836 -403.155873  37.514 -1907.972490 -1919.085674 -1930.347578 -1774.613022
102840  gdb_102841                  CCC(CC#C)OC=O       1.86484    1.262990    0.801100   4.0556   78.59 -0.2706  0.0115  0.2820  1435.2137  0.155546 -423.023308 -423.012917 -423.011973 -423.059488  36.441 -1859.946716 -1870.313165 -1880.982073 -1733.139070
102841  gdb_102842                  CCC(CC#N)NC=O       2.04834    1.203430    0.839010   5.7631   77.00 -0.2613  0.0194  0.2807  1390.9965  0.158011 -419.255356 -419.245065 -419.244121 -419.291942  35.531 -1844.683815 -1855.112387 -1865.781295 -1717.770747
102842  gdb_102843                  CCC(CC#N)OC=N       1.84939    1.260910    0.799780   4.4296   78.52 -0.2692  0.0125  0.2817  1436.5755  0.157396 -419.226723 -419.216465 -419.215521 -419.263083  35.438 -1826.716350 -1837.165629 -1847.834537 -1699.661465
102843  gdb_102844                  CCC(CC#N)OC=O       1.82208    1.274200    0.798460   5.9077   73.80 -0.2864 -0.0023  0.2842  1415.8296  0.145145 -439.129418 -439.119346 -439.118402 -439.165649  34.426 -1777.927525 -1787.604969 -1797.680881 -1657.529255
102844  gdb_102845                  CCC(CC=O)CC#C       3.14964    0.835900    0.732330   2.1423   85.11 -0.2519 -0.0257  0.2262  1573.0553  0.178763 -387.071864 -387.061047 -387.060102 -387.108994  38.241 -2026.749276 -2038.626139 -2050.480411 -1887.422825
102845  gdb_102846                  CCC(CC=O)CC#N       3.16383    0.837810    0.733340   2.3813   79.82 -0.2639 -0.0373  0.2266  1541.3418  0.168586 -403.179779 -403.169344 -403.168400 -403.216669  36.120 -1945.862738 -1957.090129 -1968.352033 -1812.763059
102846  gdb_102847                  CCN(CC=O)CC#C       2.97924    0.854870    0.741580   2.4609   82.14 -0.2264 -0.0282  0.1981  1552.8084  0.166715 -403.100282 -403.089621 -403.088676 -403.137108  37.497 -1895.977655 -1907.063229 -1918.324506 -1762.837816
102847  gdb_102848                  CCN(CC=O)CC#N       2.90758    0.862060    0.743930   2.2114   76.99 -0.2449 -0.0401  0.2048  1523.2595  0.156423 -419.206938 -419.196616 -419.195672 -419.243695  35.461 -1814.301084 -1824.710203 -1835.379111 -1687.495320
102848  gdb_102849                  COC(CC=O)CC#C       3.03335    0.830240    0.706420   2.6648   79.08 -0.2424 -0.0229  0.2195  1585.5138  0.154345 -422.988137 -422.977299 -422.976355 -423.025926  36.959 -1837.876597 -1847.962549 -1858.631457 -1712.078613
102849  gdb_102850                  COC(CC=O)CC#N       3.13284    0.835190    0.708800   1.4643   73.85 -0.2566 -0.0349  0.2217  1547.2109  0.144194 -439.095863 -439.085421 -439.084477 -439.133178  34.843 -1756.871460 -1766.316726 -1776.392638 -1637.153411
102850  gdb_102851                  OCC(CC#C)NC=O       1.75769    1.353510    0.863650   4.1178   74.93 -0.2478  0.0336  0.2813  1347.7335  0.145087 -439.070607 -439.060293 -439.059348 -439.106964  36.110 -1741.023093 -1750.548680 -1760.623964 -1620.703890
102851  gdb_102852                  OCC(CC#C)OC=N       1.76320    1.344680    0.836090   3.1568   76.09 -0.2574  0.0206  0.2780  1374.2240  0.144791 -439.041817 -439.031701 -439.030757 -439.077799  35.711 -1722.957109 -1732.606942 -1742.682854 -1602.402590
102852  gdb_102853                  OCC(CC#C)OC=O       1.78812    1.339680    0.839550   3.1478   71.43 -0.2704  0.0029  0.2733  1347.6465  0.132592 -458.945232 -458.935332 -458.934387 -458.980875  34.687 -1674.620091 -1683.516913 -1692.999202 -1560.590410
102853  gdb_102854                  OCC(CC#N)NC=O       1.71869    1.382660    0.868190   6.9738   70.18 -0.2595  0.0207  0.2802  1320.9596  0.134925 -455.178352 -455.168461 -455.167517 -455.214427  33.949 -1660.029879 -1668.931722 -1678.414638 -1545.911092
102854  gdb_102855                  OCC(CC#N)OC=N       1.76407    1.357320    0.841340   3.6377   71.33 -0.2753  0.0073  0.2827  1345.0750  0.134391 -455.149146 -455.139361 -455.138417 -455.185080  33.677 -1641.702851 -1650.671210 -1660.154126 -1527.495585
102855  gdb_102856                  OCC(CC#N)OC=O       1.71429    1.376420    0.836660   4.7585   66.73 -0.2945 -0.0104  0.2842  1329.4601  0.122129 -475.051300 -475.041701 -475.040757 -475.087002  32.693 -1592.574544 -1600.771066 -1609.660986 -1484.959260
102856  gdb_102857                  OCC(CC=O)CC#C       3.45075    0.835390    0.710740   2.5973   78.74 -0.2555 -0.0285  0.2270  1549.2387  0.155584 -422.996746 -422.986309 -422.985365 -423.033060  36.786 -1843.278822 -1853.616405 -1864.285313 -1716.555262
102857  gdb_102858                  OCC(CC=O)CC#N       3.49176    0.833110    0.709480   3.3961   73.61 -0.2667 -0.0377  0.2290  1520.6985  0.145324 -439.103882 -439.093810 -439.092866 -439.139990  34.718 -1761.903455 -1771.580899 -1781.656811 -1641.428002
102858  gdb_102859                  CCC(CC=O)CC=O       3.20759    0.799800    0.699530   2.2922   79.98 -0.2518 -0.0387  0.2131  1609.4159  0.178739 -424.248290 -424.237490 -424.236546 -424.285986  36.996 -2000.782326 -2012.669229 -2024.524129 -1861.555022
102859  gdb_102860                  CCC(CC=O)NC=O       2.11937    1.142960    0.829310   4.5768   77.15 -0.2473 -0.0191  0.2282  1427.7605  0.168262 -440.326415 -440.315778 -440.314834 -440.363744  36.402 -1901.202295 -1912.302302 -1923.564206 -1768.122069
102860  gdb_102861                  CCC(CC=O)OC=N       1.85862    1.079140    0.731890   3.0498   78.88 -0.2519 -0.0296  0.2223  1558.4350  0.167555 -440.295332 -440.284630 -440.283686 -440.333238  36.338 -1881.697433 -1892.756652 -1904.018556 -1748.979280
102861  gdb_102862                  CCC(CC=O)OC=O       1.83784    1.087600    0.731790   3.6168   74.11 -0.2596 -0.0362  0.2234  1535.4266  0.155326 -460.198521 -460.188022 -460.187077 -460.236069  35.342 -1833.218598 -1843.516648 -1854.184929 -1707.013360
102862  gdb_102863                  CCN(CC=O)CC=O       1.74572    1.043590    0.699780   2.8917   77.95 -0.2425 -0.0428  0.1996  1600.3765  0.166368 -440.281034 -440.270296 -440.269352 -440.318581  36.402 -1872.725309 -1883.761938 -1895.023842 -1739.781880
102863  gdb_102864                  COC(CC=O)CC=O       3.17769    0.780700    0.665280   0.8091   74.37 -0.2479 -0.0361  0.2118  1638.1394  0.154329 -460.165073 -460.154406 -460.153462 -460.202533  35.675 -1812.229677 -1822.422305 -1833.091213 -1685.969218
102864  gdb_102865                C(C=O)C(CC=O)CO       3.07611    0.851870    0.706550   4.9485   73.38 -0.2558 -0.0479  0.2079  1547.3282  0.155746 -460.175471 -460.165336 -460.164392 -460.211972  35.015 -1818.754515 -1829.280979 -1839.949887 -1691.892276
102865  gdb_102866                  OCC(CC=O)NC=O       1.90886    1.262560    0.879040   5.8585   70.20 -0.2439 -0.0155  0.2284  1331.3421  0.145161 -476.249078 -476.238855 -476.237910 -476.285935  34.788 -1716.339399 -1725.921461 -1735.996746 -1596.077927
102866  gdb_102867                  OCC(CC=O)OC=N       1.78923    1.125860    0.756110   3.0921   71.99 -0.2532 -0.0292  0.2240  1482.3735  0.144542 -476.218174 -476.207969 -476.207025 -476.255359  34.570 -1696.946861 -1706.540218 -1716.616130 -1576.891211
102867  gdb_102868                  OCC(CC=O)OC=O       1.64167    1.206110    0.760210   2.5375   67.31 -0.2610 -0.0372  0.2238  1451.3828  0.132238 -496.120397 -496.110329 -496.109385 -496.157605  33.634 -1647.861852 -1656.652625 -1666.135541 -1534.558199
102868  gdb_102869                  CN=CNC(=NC)OC       3.05662    0.929670    0.810930   2.3724   85.56 -0.2243  0.0075  0.2317  1520.7442  0.168829 -436.460981 -436.450112 -436.449168 -436.497687  37.078 -1824.768562 -1835.722359 -1846.984263 -1690.937207
102869  gdb_102870                  CCC(OC=NC)C#C       2.12074    0.963200    0.690090   2.6050   86.67 -0.2512  0.0205  0.2717  1676.4743  0.166771 -403.111061 -403.100161 -403.099216 -403.148035  38.002 -1902.741575 -1913.677174 -1924.938451 -1769.694607
102870  gdb_102871                  CCC(OC=NC)C#N       2.14690    0.957310    0.689950   3.3925   81.65 -0.2662  0.0030  0.2692  1655.1349  0.156339 -419.216018 -419.205427 -419.204482 -419.252969  36.062 -1819.998866 -1830.239185 -1840.907466 -1693.314839
102871  gdb_102872                  CN=COC(CN)C#N       2.65696    1.006600    0.780610   5.0028   76.90 -0.2439  0.0012  0.2451  1460.1091  0.146441 -435.260416 -435.250313 -435.249368 -435.296493  34.977 -1699.254839 -1708.912202 -1718.987487 -1578.399743
102872  gdb_102873                  CN=COC(CO)C#C       2.05103    1.232250    1.131360   2.3764   76.79 -0.2507  0.0079  0.2586  1239.9829  0.144771 -439.038467 -439.028604 -439.027660 -439.073379  35.304 -1720.854954 -1730.663547 -1740.739459 -1599.629000
102873  gdb_102874                  CN=COC(CO)C#N       2.70595    0.887540    0.732010   3.7374   74.21 -0.2729 -0.0023  0.2707  1562.3670  0.133220 -455.136072 -455.125900 -455.124956 -455.172579  34.386 -1633.498798 -1642.224311 -1651.707227 -1519.651095
102874  gdb_102875                  CCC(OC=NC)C=O       2.39337    0.843570    0.657190   2.3701   81.37 -0.2503 -0.0404  0.2099  1734.7799  0.166431 -440.290533 -440.279555 -440.278611 -440.329110  36.955 -1878.686017 -1889.572044 -1900.833948 -1746.388922
102875  gdb_102876                  CN=COC(CO)C=O       2.89341    0.903190    0.770880   3.5189   74.13 -0.2504 -0.0396  0.2107  1522.8506  0.143767 -476.212026 -476.201770 -476.200826 -476.248146  35.041 -1693.088935 -1702.650290 -1712.726202 -1572.364989
102876  gdb_102877                  CN=C(CO)NCC#C       2.51080    0.907240    0.676830   1.5205   82.22 -0.2192  0.0320  0.2512  1634.5522  0.156225 -419.161517 -419.150660 -419.149716 -419.198603  37.813 -1785.798998 -1795.872400 -1806.541308 -1659.199684
102877  gdb_102878                  CN=C(CO)NCC#N       2.46634    0.910780    0.682670   3.8667   77.21 -0.2349  0.0176  0.2525  1598.5097  0.145976 -435.268452 -435.257967 -435.257023 -435.305730  35.716 -1704.297501 -1713.715156 -1723.791068 -1584.196044
102878  gdb_102879                  CN=C(NCC#C)OC       2.34780    1.075250    0.845900   1.9866   81.42 -0.2281  0.0275  0.2557  1431.8402  0.156323 -419.158516 -419.147617 -419.146673 -419.196091  37.127 -1783.915843 -1793.962890 -1804.631798 -1657.623382
102879  gdb_102880                  CN=C(NCC#N)OC       2.65578    0.915580    0.696780   2.8394   76.98 -0.2365  0.0145  0.2510  1576.5621  0.145958 -435.274178 -435.263667 -435.262723 -435.311113  35.399 -1707.890618 -1717.291958 -1727.367870 -1587.573925
102880  gdb_102881                  CCC(CCC#C)C#C       3.11231    0.748470    0.631820   0.8580   91.29 -0.2548  0.0454  0.3002  1792.3040  0.178876 -349.897564 -349.886676 -349.885732 -349.933943  39.494 -2054.050310 -2065.883247 -2077.738147 -1914.508624
102881  gdb_102882                  CCC(CCC#C)C#N       3.20816    0.746970    0.633710   3.6707   85.93 -0.2678  0.0277  0.2955  1767.2556  0.168648 -366.005990 -365.995436 -365.994492 -366.042287  37.397 -1973.484430 -1984.637775 -1995.899679 -1840.268661
102882  gdb_102883                  CCC(CCC#N)C#C       3.12481    0.748800    0.631850   4.1501   86.11 -0.2767  0.0295  0.3062  1757.0492  0.168723 -366.006440 -365.995943 -365.994999 -366.042619  37.322 -1973.766809 -1984.955922 -1996.217826 -1840.476994
102883  gdb_102884                  CCC(CCC#N)C#N       3.21909    0.747270    0.633380   4.5256   80.77 -0.3234  0.0126  0.3360  1732.8190  0.158415 -382.113491 -382.103310 -382.102365 -382.149602  35.298 -1892.338103 -1902.836329 -1913.504609 -1765.382992
102884  gdb_102885                  CCC(NCC#C)C#N       1.80385    1.197110    0.853050   4.3203   81.39 -0.2550  0.0199  0.2749  1424.8480  0.157367 -382.038900 -382.028551 -382.027607 -382.075204  36.682 -1845.531579 -1855.924383 -1866.593291 -1718.697578
102885  gdb_102886                  CCC(NCC#N)C#C       2.93499    0.784730    0.641080   4.3830   83.26 -0.2488  0.0109  0.2597  1707.8584  0.156995 -382.034827 -382.024359 -382.023414 -382.071240  36.862 -1842.975735 -1853.293866 -1863.962146 -1716.210132
102886  gdb_102887                  CCC(NCC#N)C#N       2.09187    0.972450    0.693610   4.8964   77.88 -0.2737 -0.0027  0.2710  1581.4044  0.146783 -398.142523 -398.132467 -398.131523 -398.178599  34.704 -1761.951773 -1771.639257 -1781.715169 -1641.352073
102887  gdb_102888                  CCC(OCC#C)C#C       2.04759    1.032410    0.720840   1.0399   84.90 -0.2603  0.0197  0.2799  1573.0756  0.154518 -385.809024 -385.798375 -385.797431 -385.845389  37.901 -1862.157430 -1872.362609 -1883.031517 -1735.721897
102888  gdb_102889                  CCC(OCC#C)C#N       2.07077    1.030600    0.722410   3.2451   79.68 -0.2743  0.0018  0.2761  1547.8126  0.144208 -401.915316 -401.905004 -401.904060 -401.951516  35.891 -1780.252446 -1789.779915 -1799.855827 -1660.090747
102889  gdb_102890                  CCC(OCC#N)C#C       2.04713    1.036630    0.722090   4.4714   79.76 -0.2838 -0.0004  0.2834  1541.2910  0.144272 -401.914902 -401.904638 -401.903694 -401.951062  35.797 -1779.992657 -1789.550246 -1799.626159 -1659.805858
102890  gdb_102891                  CCC(OCC#N)C#N       1.82536    1.259960    0.869940   2.7044   73.33 -0.3198 -0.0158  0.3040  1356.7204  0.134071 -418.021721 -418.011838 -418.010894 -418.057735  33.815 -1698.418369 -1707.325860 -1716.808776 -1584.517328
102891  gdb_102892                  CNC(CCC#C)C#N       2.32730    0.870870    0.659060   4.4028   82.77 -0.2420  0.0264  0.2684  1661.9815  0.156969 -382.033305 -382.022692 -382.021747 -382.069897  37.124 -1842.020667 -1852.247808 -1862.916089 -1715.367388
102892  gdb_102893                  CNC(CCC#N)C#N       3.02712    0.766570    0.631750   4.8485   77.95 -0.2612  0.0063  0.2676  1696.6287  0.146885 -398.142543 -398.132398 -398.131453 -398.178940  34.725 -1761.964323 -1771.595959 -1781.671243 -1641.566054
102893  gdb_102894                  COC(CCC#C)C#C       3.00014    0.793130    0.649660   1.4976   84.92 -0.2572  0.0321  0.2893  1700.3465  0.154868 -385.810223 -385.799574 -385.798629 -385.846505  37.838 -1862.909814 -1873.114993 -1883.783273 -1736.422197
102894  gdb_102895                  COC(CCC#C)C#N       3.05157    0.790080    0.649970   3.0958   79.67 -0.2688  0.0121  0.2809  1675.2776  0.144540 -401.916494 -401.906172 -401.905227 -401.952661  35.829 -1780.991651 -1790.512845 -1800.588130 -1660.809245
102895  gdb_102896                  COC(CCC#N)C#C       3.01182    0.793160    0.649940   4.8850   79.67 -0.2800  0.0197  0.2997  1665.2297  0.144716 -401.918884 -401.908621 -401.907676 -401.954974  35.672 -1782.491398 -1792.049615 -1802.124899 -1662.260673
102896  gdb_102897                  COC(CCC#N)C#N       3.06743    0.789200    0.649710   4.5066   74.43 -0.3037 -0.0004  0.3033  1641.3799  0.134329 -418.023658 -418.013709 -418.012765 -418.059627  33.730 -1699.633854 -1708.499929 -1717.982845 -1585.704575
102897  gdb_102898                  NCC(NCC#C)C#N       2.09909    0.983140    0.699910   4.7352   79.53 -0.2427  0.0201  0.2628  1572.5666  0.146596 -398.081742 -398.071542 -398.070598 -398.117634  36.050 -1723.811149 -1733.408271 -1743.484183 -1603.095987
102898  gdb_102899                  NCC(NCC#N)C#N       2.09518    0.986700    0.702380   5.9620   74.44 -0.2621  0.0027  0.2648  1539.3054  0.136380 -414.188156 -414.178344 -414.177400 -414.223829  33.956 -1641.982720 -1650.934136 -1660.417052 -1527.507508
102899  gdb_102900                  NCC(OCC#C)C#N       2.10674    1.034600    0.727220   3.0978   76.10 -0.2542 -0.0002  0.2540  1512.3784  0.133635 -417.957473 -417.947337 -417.946392 -417.993509  35.269 -1658.102171 -1666.850902 -1676.333190 -1544.214935
102900  gdb_102901                  NCC(OCC#N)C#N       1.85988    1.254970    0.870710   3.6431   69.92 -0.2611 -0.0164  0.2446  1330.1159  0.123375 -434.062943 -434.053197 -434.052253 -434.098798  33.276 -1575.681374 -1583.785653 -1592.675573 -1468.057933
102901  gdb_102902                  OCC(CCC#C)C#C       2.11155    0.913500    0.667290   1.9384   83.90 -0.2541  0.0451  0.2992  1652.0065  0.155403 -385.818214 -385.807516 -385.806572 -385.854511  38.259 -1867.924238 -1878.098669 -1888.767577 -1741.446034
102902  gdb_102903                  OCC(CCC#C)C#N       3.32540    0.740290    0.631210   2.7718   78.60 -0.2714  0.0184  0.2898  1710.1144  0.145346 -401.927187 -401.916937 -401.915992 -401.963301  35.968 -1787.701605 -1797.267980 -1807.343264 -1667.485941
102903  gdb_102904                  OCC(CCC#N)C#C       2.11723    0.915600    0.668140   4.9962   78.76 -0.2792  0.0299  0.3091  1617.5496  0.145271 -401.927274 -401.916982 -401.916038 -401.963354  36.065 -1787.756198 -1797.296218 -1807.372130 -1667.519199
102904  gdb_102905                  OCC(CCC#N)C#N       3.32845    0.740610    0.630670   2.8261   73.49 -0.2980  0.0036  0.3016  1676.0834  0.135094 -418.034142 -418.024257 -418.023313 -418.070066  33.893 -1706.212659 -1715.118894 -1724.601810 -1592.255142
102905  gdb_102906                  OCC(NCC#C)C#N       2.73346    1.013700    0.837740   3.3949   74.48 -0.2507  0.0132  0.2639  1366.1908  0.134267 -417.960191 -417.950259 -417.949315 -417.996122  35.068 -1659.807741 -1668.684483 -1678.167399 -1545.854616
102906  gdb_102907                  OCC(NCC#N)C#C       2.85004    0.840730    0.730170   4.8153   75.74 -0.2523  0.0085  0.2608  1533.7131  0.134116 -417.958326 -417.948372 -417.947428 -417.994259  34.971 -1658.637436 -1667.500373 -1676.983290 -1544.685567
102907  gdb_102908                  OCC(NCC#N)C#N       2.84405    0.841260    0.731670   4.8786   70.49 -0.2710 -0.0075  0.2635  1509.6159  0.123674 -434.063502 -434.053844 -434.052900 -434.099333  33.071 -1576.032152 -1584.191651 -1593.081571 -1468.393650
102908  gdb_102909                  OCC(OCC#C)C#C       2.69423    0.900080    0.771050   2.1875   77.82 -0.2588  0.0079  0.2667  1493.4723  0.131301 -421.725940 -421.715686 -421.714742 -421.762314  36.179 -1673.688240 -1682.363552 -1691.846468 -1560.373292
102909  gdb_102910                  OCC(OCC#C)C#N       2.53852    0.958660    0.780600   3.9754   72.33 -0.2808 -0.0051  0.2757  1446.4785  0.121128 -437.835700 -437.825818 -437.824874 -437.871533  34.170 -1593.959456 -1601.979021 -1610.868941 -1486.682400
102910  gdb_102911                  OCC(OCC#N)C#C       2.49158    1.042490    0.863860   2.2650   71.16 -0.2756 -0.0051  0.2704  1343.4664  0.121396 -437.837182 -437.827398 -437.826454 -437.872895  34.095 -1594.889425 -1602.970485 -1611.860405 -1487.537067
102911  gdb_102912                  OCC(OCC#N)C#N       2.53729    1.043450    0.871970   2.7228   66.17 -0.2989 -0.0227  0.2762  1316.3655  0.110941 -453.941153 -453.931691 -453.930747 -453.976694  32.156 -1511.527991 -1518.921930 -1527.218854 -1410.445077
102912  gdb_102913                  CCC(CCC#C)C=O       3.01710    0.743160    0.625440   2.4879   86.04 -0.2514 -0.0259  0.2254  1797.1986  0.178477 -387.074396 -387.063349 -387.062404 -387.112145  38.460 -2028.338129 -2040.070665 -2051.924937 -1889.400106
102913  gdb_102914                  CCC(CCC#N)C=O       2.98947    0.753940    0.632300   4.2952   80.73 -0.2637 -0.0395  0.2243  1749.0143  0.168280 -403.182560 -403.171909 -403.170965 -403.219965  36.358 -1947.607841 -1958.699690 -1969.961594 -1814.831329
102914  gdb_102915                  CCC(NCC#N)C=O       2.48089    0.840630    0.661150   3.2374   77.32 -0.2476 -0.0358  0.2118  1649.8240  0.156803 -419.213779 -419.203286 -419.202342 -419.251190  35.777 -1818.593873 -1828.895688 -1839.564596 -1692.198500
102915  gdb_102916                  CCC(OCC#C)C=O       2.17937    0.942440    0.693920   1.7041   79.59 -0.2486 -0.0359  0.2127  1611.7403  0.154241 -422.987265 -422.976548 -422.975604 -423.024501  36.867 -1837.329409 -1847.491290 -1858.160198 -1711.184413
102916  gdb_102917                  CCC(OCC#N)C=O       1.78436    1.310110    0.880650   2.5603   73.12 -0.2624 -0.0416  0.2208  1354.3493  0.144491 -439.095361 -439.085279 -439.084335 -439.131621  34.551 -1756.556451 -1766.227619 -1776.303531 -1636.176379
102917  gdb_102918                  CCN(CCC#C)C=O       2.26869    0.927020    0.711910   3.8424   83.36 -0.2431  0.0240  0.2671  1613.2955  0.168594 -403.143615 -403.133090 -403.132146 -403.180419  36.958 -1923.169503 -1934.340418 -1945.602322 -1790.015858
102918  gdb_102919                  CCN(CCC#N)C=O       2.31471    0.923350    0.711750   5.7719   78.17 -0.2600  0.0098  0.2698  1581.4835  0.158408 -419.251435 -419.241313 -419.240369 -419.287897  34.849 -1842.223352 -1852.757973 -1863.426881 -1715.232473
102919  gdb_102920                  COC(CCC#C)C=O       2.59232    0.815260    0.648020   2.0118   79.88 -0.2473 -0.0362  0.2111  1697.2086  0.154627 -422.988724 -422.978013 -422.977069 -423.025793  36.798 -1838.244945 -1848.410591 -1859.079499 -1711.995154
102920  gdb_102921                  COC(CCC#N)C=O       2.59207    0.815870    0.647940   4.6792   74.46 -0.2605 -0.0477  0.2127  1662.9557  0.144435 -439.096766 -439.086430 -439.085485 -439.133678  34.681 -1757.438101 -1766.949882 -1777.025167 -1637.467165
102921  gdb_102922                  OCC(CCC#C)C=O       3.08384    0.745870    0.628080   2.5545   78.51 -0.2528 -0.0263  0.2265  1729.0628  0.155361 -422.995143 -422.984483 -422.983539 -423.032125  37.024 -1842.272925 -1852.470574 -1863.139482 -1715.968541
102922  gdb_102923                  OCC(CCC#N)C=O       3.12277    0.763930    0.646020   5.6567   73.31 -0.2607 -0.0377  0.2230  1662.8054  0.145162 -439.104333 -439.094057 -439.093112 -439.140796  34.929 -1762.186462 -1771.735893 -1781.811178 -1641.933774
102923  gdb_102924                  OCC(NCC#C)C=O       2.37801    0.995510    0.833360   3.5564   74.21 -0.2517 -0.0315  0.2203  1417.1953  0.144752 -439.032190 -439.022056 -439.021112 -439.068440  35.660 -1716.916080 -1726.554618 -1736.630530 -1596.529733
102924  gdb_102925                  OCC(NCC#N)C=O       2.54718    0.872640    0.709520   2.2433   70.43 -0.2654 -0.0477  0.2177  1538.2874  0.134034 -455.136375 -455.126471 -455.125527 -455.172757  33.800 -1633.688934 -1642.582619 -1652.065535 -1519.762792
102925  gdb_102926                  OCC(OCC#C)C=O       2.42786    1.154720    0.862580   3.5072   70.43 -0.2447 -0.0266  0.2181  1322.2239  0.131650 -458.909198 -458.899100 -458.898156 -458.945617  34.986 -1652.008431 -1660.781007 -1670.263923 -1538.465698
102926  gdb_102927                  OCC(OCC#N)C=O       2.25834    0.999490    0.764060   3.0419   66.86 -0.2599 -0.0566  0.2033  1442.8501  0.120975 -475.011356 -475.001344 -475.000400 -475.048661  33.251 -1567.509324 -1575.446686 -1584.336606 -1460.899938
102927  gdb_102928                  CN=C(NCC=O)OC       2.63740    1.027240    0.777380   2.4302   76.23 -0.2281 -0.0227  0.2054  1468.8366  0.156121 -456.349056 -456.338280 -456.337335 -456.385946  36.422 -1766.805555 -1776.929158 -1787.597438 -1639.827227
102928  gdb_102929                  CCC(CCC=O)C#C       3.09150    0.705360    0.601810   2.7612   86.48 -0.2488 -0.0199  0.2289  1851.7053  0.178720 -387.075307 -387.064403 -387.063459 -387.112453  38.267 -2028.909789 -2040.732059 -2052.586959 -1889.593379
102929  gdb_102930                  CCC(CCC=O)C#N       3.17993    0.704690    0.604340   3.4623   81.07 -0.2587 -0.0304  0.2283  1825.0495  0.168467 -403.183288 -403.172701 -403.171757 -403.220406  36.217 -1948.064667 -1959.196677 -1970.458581 -1815.108061
102930  gdb_102931                  CCC(CNC=O)C#C       2.44550    0.939140    0.771840   3.3713   82.67 -0.2546  0.0254  0.2800  1528.3649  0.168688 -403.146703 -403.136096 -403.135152 -403.183459  37.435 -1925.107251 -1936.226710 -1947.488614 -1791.923486
102931  gdb_102932                  CCC(CNC=O)C#N       2.42179    0.970910    0.796880   2.3487   76.83 -0.2638  0.0146  0.2784  1488.1273  0.158454 -419.257414 -419.247137 -419.246193 -419.294325  35.329 -1845.975228 -1856.412585 -1867.081493 -1719.266101
102932  gdb_102933                  CCC(COC=N)C#N       3.27982    0.862120    0.719720   4.4760   78.47 -0.2690  0.0142  0.2832  1581.5828  0.157843 -419.222002 -419.211754 -419.210810 -419.258497  35.208 -1823.753880 -1834.209435 -1844.878343 -1696.783708
102933  gdb_102934                  CCC(COC=O)C#C       2.80170    0.828460    0.671410   3.4609   79.51 -0.2758  0.0032  0.2791  1644.3156  0.155908 -423.018471 -423.008030 -423.007086 -423.055292  36.227 -1856.911455 -1867.246528 -1877.915436 -1730.506042
102934  gdb_102935                  CCC(COC=O)C#N       3.35988    0.841100    0.707420   5.9074   73.84 -0.2873 -0.0019  0.2854  1576.1374  0.145583 -439.124837 -439.114763 -439.113819 -439.161177  34.207 -1775.052906 -1784.729095 -1794.805007 -1654.723035
102935  gdb_102936                  CCC(NCC=O)C#N       2.14446    0.887090    0.656350   4.4298   77.84 -0.2595 -0.0355  0.2240  1676.4411  0.156872 -419.215785 -419.205315 -419.204371 -419.252760  35.717 -1819.852656 -1830.168904 -1840.837812 -1693.183689
102936  gdb_102937                  CCC(OCC=O)C#C       2.09360    0.944020    0.678270   2.8434   79.17 -0.2572 -0.0279  0.2294  1636.8833  0.154150 -422.989820 -422.979066 -422.978122 -423.027083  36.900 -1838.932695 -1849.071358 -1859.740266 -1712.804641
102937  gdb_102938                  CCC(OCC=O)C#N       2.11989    0.940650    0.679170   3.7756   74.02 -0.2688 -0.0395  0.2293  1613.0969  0.143794 -439.095350 -439.084918 -439.083974 -439.132468  34.946 -1756.549548 -1766.001089 -1776.077001 -1636.707879
102938  gdb_102939                  CNC(CCC=O)C#N       2.95542    0.727690    0.607090   3.3994   78.31 -0.2532 -0.0385  0.2147  1777.6931  0.157029 -419.213680 -419.203204 -419.202260 -419.250708  35.592 -1818.531750 -1828.844233 -1839.513141 -1691.896041
102939  gdb_102940                  CNC(CNC=O)C#N       2.57443    1.066230    0.802810   4.9290   74.21 -0.2351 -0.0011  0.2340  1395.5973  0.147402 -435.289362 -435.279444 -435.278500 -435.325024  34.458 -1717.418714 -1727.192167 -1737.268079 -1596.303202
102940  gdb_102941                  CNC(COC=N)C#N       2.06687    1.178290    0.883200   4.1294   74.83 -0.2475  0.0101  0.2576  1366.0848  0.146604 -435.254152 -435.244097 -435.243152 -435.290393  34.444 -1695.324123 -1705.011606 -1715.086891 -1574.571938
102941  gdb_102942                  CNC(COC=O)C#N       2.11389    1.136310    0.854760   5.5214   70.42 -0.2542 -0.0069  0.2473  1370.6127  0.134187 -455.156672 -455.146713 -455.145769 -455.193026  33.526 -1646.425484 -1655.284656 -1664.767572 -1532.481772
102942  gdb_102943                  COC(CCC=O)C#C       3.00930    0.741950    0.619140   3.1997   80.04 -0.2492 -0.0203  0.2289  1756.9371  0.154804 -422.987970 -422.977316 -422.976372 -423.025004  36.585 -1837.771803 -1847.973217 -1858.642125 -1711.500050
102943  gdb_102944                  COC(CCC=O)C#N       3.06037    0.737720    0.618210   2.7919   74.78 -0.2605 -0.0316  0.2290  1733.7930  0.144430 -439.093746 -439.083406 -439.082462 -439.130668  34.634 -1755.543024 -1765.052295 -1775.128207 -1635.578363
102944  gdb_102945                  COC(CNC=O)C#C       2.68296    0.902140    0.718930   3.6674   76.85 -0.2525  0.0200  0.2725  1551.5559  0.144981 -439.061863 -439.051603 -439.050659 -439.098322  35.533 -1735.536154 -1745.095626 -1755.171538 -1615.280957
102945  gdb_102946                  COC(CNC=O)C#N       2.66325    0.916010    0.737920   4.7231   71.50 -0.2657  0.0018  0.2674  1504.5896  0.134470 -455.166917 -455.156924 -455.155980 -455.203515  33.666 -1652.854313 -1661.692150 -1671.175066 -1539.063714
102946  gdb_102947                  COC(COC=N)C#C       3.00810    0.947760    0.755410   3.5073   77.35 -0.2580  0.0234  0.2814  1479.9526  0.144415 -439.028029 -439.017802 -439.016858 -439.064124  35.465 -1714.305015 -1723.885195 -1733.961107 -1593.821404
102947  gdb_102948                  COC(COC=N)C#N       2.22213    1.108750    0.946020   6.0128   71.53 -0.2706  0.0069  0.2776  1323.3881  0.133761 -455.130467 -455.120518 -455.119574 -455.166572  33.529 -1629.981610 -1638.847058 -1648.329974 -1515.881649
102948  gdb_102949                  COC(COC=O)C#C       3.03818    0.943320    0.754470   4.3587   72.52 -0.2747  0.0110  0.2857  1455.1136  0.132198 -458.931734 -458.921698 -458.920754 -458.967608  34.453 -1666.149974 -1674.961456 -1684.444372 -1552.265248
102949  gdb_102950                  COC(COC=O)C#N       2.25183    1.103600    0.937810   5.9244   66.93 -0.2858 -0.0021  0.2837  1303.3296  0.121562 -475.033708 -475.023957 -475.023013 -475.069578  32.518 -1581.535406 -1589.636547 -1598.526467 -1474.025544
102950  gdb_102951                  OCC(CCC=O)C#C       2.13588    0.858700    0.639280   3.7223   78.79 -0.2469 -0.0183  0.2286  1696.2616  0.155197 -422.995711 -422.984973 -422.984029 -423.032904  37.054 -1842.629350 -1852.778053 -1863.446961 -1716.457371
102951  gdb_102952                  OCC(CCC=O)C#N       3.30067    0.697140    0.600330   2.1833   73.78 -0.2623 -0.0351  0.2272  1769.0484  0.145198 -439.104117 -439.093852 -439.092908 -439.140979  34.781 -1762.050920 -1771.607254 -1781.683166 -1642.048608
102952  gdb_102953                  OCC(CNC=O)C#C       2.14375    1.032590    0.723000   5.3104   76.43 -0.2438  0.0347  0.2784  1510.2388  0.145676 -439.070003 -439.059843 -439.058898 -439.106078  35.786 -1740.644078 -1750.266301 -1760.341585 -1620.147917
102953  gdb_102954                  OCC(CNC=O)C#N       2.51680    0.960600    0.794450   3.0489   69.65 -0.2682  0.0104  0.2786  1434.5926  0.135219 -455.177210 -455.167273 -455.166329 -455.213662  33.907 -1659.313264 -1668.186241 -1677.669157 -1545.431048
102954  gdb_102955                  OCC(COC=N)C#C       2.78666    0.894340    0.695180   4.2278   77.76 -0.2579  0.0063  0.2643  1566.7395  0.145173 -439.038206 -439.028033 -439.027089 -439.074546  35.550 -1720.691174 -1730.305239 -1740.381151 -1600.361303
102955  gdb_102956                  OCC(COC=N)C#N       3.32573    0.860270    0.716430   3.7453   71.14 -0.2730  0.0050  0.2780  1523.5074  0.134449 -455.141864 -455.131901 -455.130957 -455.178258  33.806 -1637.133330 -1645.989992 -1655.472908 -1523.214719
102956  gdb_102957                  OCC(COC=O)C#C       2.74097    0.918970    0.722890   4.0347   72.82 -0.2657 -0.0086  0.2570  1499.8786  0.133043 -458.940701 -458.930815 -458.929871 -458.976745  34.497 -1671.776847 -1680.682455 -1690.165371 -1557.998798
102957  gdb_102958                  OCC(COC=O)C#N       3.42231    0.833130    0.700720   4.7639   66.62 -0.2918 -0.0080  0.2838  1524.3702  0.122188 -475.044516 -475.034724 -475.033780 -475.080772  32.810 -1588.317523 -1596.392936 -1605.282856 -1481.049879
102958  gdb_102959                  OCC(NCC=O)C#C       2.96449    0.776340    0.672150   3.4593   75.76 -0.2412 -0.0277  0.2135  1641.7916  0.144192 -439.031939 -439.021597 -439.020653 -439.068583  35.988 -1716.758575 -1726.266591 -1736.342503 -1596.619467
102959  gdb_102960                  OCC(NCC=O)C#N       2.94763    0.776740    0.671670   2.6719   70.53 -0.2580 -0.0388  0.2192  1618.9444  0.133713 -455.138178 -455.128108 -455.127164 -455.174825  34.103 -1634.820332 -1643.609851 -1653.092767 -1521.060481
102960  gdb_102961                  OCC(OCC=O)C#C       2.80311    0.824260    0.701010   2.0582   72.02 -0.2643 -0.0388  0.2256  1577.2534  0.130825 -458.906318 -458.895923 -458.894979 -458.943661  35.276 -1650.201205 -1658.787411 -1668.270327 -1537.238290
102961  gdb_102962                  OCC(OCC=O)C#N       2.63460    0.874110    0.725810   3.5019   66.70 -0.2752 -0.0458  0.2295  1515.3580  0.120625 -475.015013 -475.004989 -475.004045 -475.051751  33.297 -1569.804125 -1577.733956 -1586.623876 -1462.838941
102962  gdb_102963                  CCC(CCC=O)C=O       2.94188    0.707420    0.602180   3.3798   81.05 -0.2530 -0.0354  0.2176  1846.1380  0.178420 -424.251405 -424.240383 -424.239439 -424.289795  37.218 -2002.737017 -2014.484613 -2026.339513 -1863.945203
102963  gdb_102964                  CCC(CNC=O)C=O       2.34783    0.940620    0.730280   3.1489   77.41 -0.2484 -0.0382  0.2102  1577.7426  0.168973 -440.327189 -440.316734 -440.315790 -440.364519  35.937 -1901.687987 -1912.902201 -1924.164105 -1768.608389
102964  gdb_102965                  CCC(COC=N)C=O       3.30970    0.751580    0.640540   5.3098   79.56 -0.2529 -0.0263  0.2267  1753.1301  0.167500 -440.291203 -440.280285 -440.279341 -440.330031  36.338 -1879.106448 -1890.030125 -1901.292029 -1746.966858
102965  gdb_102966                  CCC(COC=O)C=O       2.91785    0.788340    0.681690   5.3819   74.40 -0.2592 -0.0322  0.2269  1662.6642  0.155558 -460.194192 -460.183664 -460.182720 -460.231896  35.216 -1830.502111 -1840.781964 -1851.450872 -1704.394765
102966  gdb_102967                  CCC(NCC=O)C=O       2.50052    0.781590    0.615640   1.2286   77.49 -0.2407 -0.0382  0.2025  1757.3999  0.166802 -440.287361 -440.276469 -440.275524 -440.325482  36.816 -1876.695559 -1887.635551 -1898.896827 -1744.112320
102967  gdb_102968                  CCC(OCC=O)C=O       2.18955    0.868670    0.650270   2.1914   73.93 -0.2557 -0.0450  0.2107  1682.6303  0.153895 -460.167488 -460.156676 -460.155732 -460.205589  35.883 -1813.745111 -1823.846751 -1834.515659 -1687.886886
102968  gdb_102969                  CCN(CCC=O)C=O       2.18967    0.893150    0.680870   3.7010   78.38 -0.2452 -0.0274  0.2178  1653.3136  0.168471 -440.320400 -440.309838 -440.308894 -440.358144  35.767 -1897.427829 -1908.574899 -1919.836803 -1764.608019
102969  gdb_102970                  COC(CCC=O)C=O       2.56636    0.763460    0.617900   3.3646   74.98 -0.2500 -0.0430  0.2069  1754.0067  0.154458 -460.166205 -460.155465 -460.154521 -460.204104  35.601 -1812.940017 -1823.086837 -1833.755746 -1686.955035
102970  gdb_102971                  COC(CNC=O)C=O       2.30314    0.945330    0.721820   5.0640   71.52 -0.2529 -0.0442  0.2086  1542.2289  0.144634 -476.238412 -476.228068 -476.227124 -476.275725  34.572 -1709.646388 -1719.152522 -1729.228434 -1589.671060
102971  gdb_102972                  COC(COC=N)C=O       2.10996    1.116820    0.873870   4.6711   71.26 -0.2524 -0.0394  0.2130  1380.4884  0.144046 -476.204467 -476.194188 -476.193243 -476.241247  34.454 -1688.345595 -1697.892517 -1707.967801 -1568.035804
102972  gdb_102973                  COC(COC=O)C=O       2.13763    1.105630    0.859680   4.5114   66.69 -0.2587 -0.0454  0.2133  1366.5244  0.131728 -496.107986 -496.097850 -496.096906 -496.144745  33.489 -1640.073838 -1648.821941 -1658.304857 -1526.488434
102973  gdb_102974                  OCC(CCC=O)C=O       3.05899    0.721480    0.616200   4.3317   73.42 -0.2467 -0.0308  0.2159  1751.6196  0.155221 -460.173181 -460.162478 -460.161534 -460.210743  35.845 -1817.317520 -1827.487558 -1838.156466 -1691.121067
102974  gdb_102975                  OCC(CNC=O)C=O       2.44107    0.930950    0.727830   1.8344   70.01 -0.2520 -0.0402  0.2118  1519.2991  0.145724 -476.248666 -476.238574 -476.237629 -476.285395  34.554 -1716.080865 -1725.745131 -1735.820416 -1595.739072
102975  gdb_102976                  OCC(COC=N)C=O       3.89708    0.712070    0.627600   3.8122   71.77 -0.2626 -0.0437  0.2189  1719.8980  0.145021 -476.215705 -476.205508 -476.204564 -476.252797  34.272 -1695.397541 -1704.995919 -1715.071831 -1575.283533
102976  gdb_102977                  OCC(COC=O)C=O       3.51060    0.735770    0.654560   2.6039   66.97 -0.2698 -0.0501  0.2197  1645.3618  0.132977 -496.118197 -496.108352 -496.107408 -496.154824  33.168 -1646.481332 -1655.412040 -1664.894956 -1532.813097
102977  gdb_102978                  OCC(NCC=O)C=O       2.58361    0.805560    0.670220   1.9969   70.39 -0.2603 -0.0509  0.2094  1632.0166  0.144161 -476.209425 -476.199154 -476.198210 -476.246545  34.757 -1691.456785 -1701.008727 -1711.084639 -1571.360347
102978  gdb_102979                  OCC(OCC=O)C=O       2.69402    0.812570    0.673400   1.7524   66.27 -0.2583 -0.0495  0.2088  1607.5634  0.130749 -496.087836 -496.077418 -496.076473 -496.125650  34.267 -1627.429531 -1636.000677 -1645.482965 -1514.506149
102979  gdb_102980               CC1C(C)C1(CO)C#C       1.93899    1.333030    1.112870   1.4536   86.26 -0.2422  0.0449  0.2871  1265.0490  0.179494 -387.044611 -387.033906 -387.032962 -387.080050  39.250 -2009.647773 -2021.594917 -2033.449817 -1869.260205
102980  gdb_102981               CC1C(C)C1(CO)C#N       1.91693    1.355440    1.119340   3.6741   80.54 -0.2762  0.0271  0.3033  1238.5615  0.169257 -403.152842 -403.142478 -403.141534 -403.188185  37.139 -1928.959528 -1940.231473 -1951.493377 -1794.889093
102981  gdb_102982               CC1C(N)C1(CO)C#N       1.94579    1.394890    1.119980   3.6778   77.26 -0.2408  0.0237  0.2645  1203.6249  0.158463 -419.196685 -419.186457 -419.185513 -419.231944  36.734 -1807.867234 -1818.335339 -1829.004247 -1680.121462
102982  gdb_102983               CC1C(O)C1(CO)C#C       1.92747    1.447440    1.123490   3.5593   78.69 -0.2402  0.0450  0.2852  1198.7724  0.156239 -422.967777 -422.957587 -422.956643 -423.002408  37.740 -1825.100514 -1835.593092 -1846.262000 -1697.320856
102983  gdb_102984               CC1C(O)C1(CO)C#N       1.92456    1.461200    1.131980   6.1463   73.22 -0.2702  0.0281  0.2983  1171.7345  0.146110 -439.075848 -439.066049 -439.065105 -439.110295  35.509 -1744.311868 -1754.160621 -1764.236533 -1622.794122
102984  gdb_102985               CC1N(C)C1(CN)C#N       2.00412    1.349020    1.129530   4.4856   80.66 -0.2458  0.0237  0.2695  1230.1487  0.169808 -399.302385 -399.292059 -399.291115 -399.337427  37.311 -1861.923997 -1873.219159 -1884.481063 -1727.304491
102985  gdb_102986               CC1N(C)C1(CO)C#C       2.03713    1.360150    1.134230   1.5380   83.01 -0.2265  0.0371  0.2636  1225.1986  0.167402 -403.074468 -403.063934 -403.062989 -403.109676  38.425 -1879.779138 -1890.944406 -1902.205682 -1745.623989
102986  gdb_102987               CC1N(C)C1(CO)C#N       2.01830    1.377790    1.140740   4.2310   77.34 -0.2468  0.0189  0.2657  1200.0347  0.157048 -419.181447 -419.171236 -419.170291 -419.216521  36.436 -1798.305252 -1808.784025 -1819.452305 -1670.443391
102987  gdb_102988               CCC1(C#C)C(C)C1C       1.86748    1.330780    1.100640   1.0025   93.23 -0.2319  0.0570  0.2889  1319.2790  0.202668 -351.121728 -351.110744 -351.109800 -351.157136  40.817 -2194.372618 -2207.922419 -2220.963311 -2040.850658
102988  gdb_102989               CCC1(C#C)C(C)C1O       1.93735    1.380010    1.108680   1.8528   85.94 -0.2353  0.0505  0.2858  1258.5766  0.179025 -387.046049 -387.035347 -387.034403 -387.081262  39.520 -2010.550131 -2022.499158 -2034.354058 -1870.020746
102989  gdb_102990               CCC1(C#C)C(C)N1C       1.95404    1.358820    1.117780   1.7153   89.98 -0.2193  0.0474  0.2667  1280.8651  0.190628 -367.151573 -367.140758 -367.139814 -367.186809  39.980 -2064.496452 -2077.263123 -2089.711019 -1917.243935
102990  gdb_102991               CCC1(C#C)C(O)C1O       1.99670    1.403780    1.118660   2.2314   78.54 -0.2281  0.0359  0.2640  1202.0552  0.155925 -422.968542 -422.958431 -422.957487 -423.003186  37.725 -1825.580558 -1836.122709 -1846.791617 -1697.809058
102991  gdb_102992               CCC1(C#N)C(C)C1C       1.87646    1.334360    1.108570   4.4467   87.48 -0.2706  0.0398  0.3104  1293.0774  0.192763 -367.231158 -367.220629 -367.219685 -367.266280  38.502 -2114.436756 -2127.382894 -2139.830790 -1967.112703
102992  gdb_102993               CCC1(C#N)C(C)C1O       1.94643    1.384410    1.116880   4.7389   80.38 -0.2707  0.0331  0.3038  1232.3646  0.168908 -403.154964 -403.144624 -403.143679 -403.190107  37.299 -1930.291103 -1941.578107 -1952.839383 -1796.095165
102993  gdb_102994               CCC1(C#N)C(C)N1C       1.96660    1.360370    1.125960   5.0576   84.26 -0.2410  0.0286  0.2696  1255.1701  0.180378 -383.260021 -383.249552 -383.248608 -383.295121  37.883 -1983.944377 -1996.038986 -2007.893886 -1842.983893
102994  gdb_102995               CCC1(C#N)C(N)C1N       1.96947    1.362880    1.117330   4.3115   80.84 -0.2279  0.0357  0.2636  1227.9948  0.171307 -399.322012 -399.311905 -399.310961 -399.356739  37.333 -1874.240116 -1885.672703 -1896.934607 -1739.422945
102995  gdb_102996               CCC1(C#N)C(N)C1O       2.00519    1.400590    1.119690   4.8428   76.70 -0.2480  0.0294  0.2773  1197.3473  0.158831 -419.202277 -419.192503 -419.191559 -419.236803  35.974 -1811.376265 -1822.129259 -1832.798167 -1683.170528
102996  gdb_102997               CCC1(C#N)C(O)C1O       1.98431    1.421670    1.123920   4.6815   73.21 -0.2571  0.0179  0.2750  1176.2294  0.145707 -439.076645 -439.066878 -439.065934 -439.111173  35.543 -1744.811992 -1754.680826 -1764.756738 -1623.345075
102997  gdb_102998               CNC1(C#N)C(C)C1C       1.92208    1.370030    1.146260   4.9792   84.28 -0.2269  0.0297  0.2565  1247.7768  0.181008 -383.263781 -383.253265 -383.252321 -383.298809  38.175 -1986.303811 -1998.368926 -2010.223826 -1845.298146
102998  gdb_102999               CNC1(C#N)C(C)C1N       1.99316    1.393790    1.150940   4.2632   80.93 -0.2312  0.0293  0.2605  1211.7104  0.170536 -399.313831 -399.303511 -399.302567 -399.348822  37.309 -1869.106465 -1880.405392 -1891.667296 -1734.454956
102999  gdb_103000               CNC1(C#N)C(C)C1O       2.04160    1.399960    1.144490   3.4294   77.36 -0.2497  0.0208  0.2705  1190.4378  0.158188 -419.195130 -419.185197 -419.184253 -419.229805  35.953 -1806.891458 -1817.544678 -1828.213586 -1678.779220
103000  gdb_103001               CNC1(C#N)C(N)C1N       1.97799    1.410720    1.169480   5.8885   77.61 -0.2170  0.0313  0.2482  1182.2616  0.159470 -415.354107 -415.343963 -415.343019 -415.388811  36.985 -1745.775846 -1756.296035 -1766.964943 -1617.321616
103001  gdb_103002               CNC1(C#N)C(N)C1O       2.10609    1.402610    1.133130   3.8232   74.29 -0.2406  0.0148  0.2554  1165.1158  0.147265 -435.238098 -435.228410 -435.227465 -435.272449  35.461 -1685.250093 -1695.167873 -1705.243157 -1563.311917
103002  gdb_103003               CNC1(C#N)C(O)C1O       2.07989    1.432650    1.161090   4.3435   69.88 -0.2268  0.0096  0.2365  1134.3551  0.134071 -455.111158 -455.101358 -455.100414 -455.145729  35.215 -1617.865039 -1626.823985 -1636.306901 -1502.802479
103003  gdb_103004               COC1(C#C)C(C)C1C       2.02661    1.366260    1.166740   0.9183   86.63 -0.2316  0.0391  0.2707  1237.5921  0.178583 -387.036440 -387.025714 -387.024770 -387.071576  39.144 -2004.520397 -2016.454363 -2028.309263 -1863.942693
103004  gdb_103005               COC1(C#C)C(C)C1O       2.09119    1.405260    1.167720   1.0385   79.42 -0.2280  0.0257  0.2536  1183.9696  0.155091 -422.959112 -422.948717 -422.947773 -422.994174  37.689 -1819.663148 -1830.027087 -1840.695995 -1692.153947
103005  gdb_103006               COC1(C#C)C(O)C1O       2.18798    1.426400    1.197270   1.1206   71.70 -0.2309  0.0167  0.2476  1119.7858  0.132220 -458.883933 -458.874275 -458.873331 -458.917998  35.647 -1636.154416 -1645.203096 -1654.686012 -1521.134527
103006  gdb_103007               COC1(C#N)C(C)C1C       2.02622    1.374280    1.175000   3.7957   81.01 -0.2609  0.0204  0.2812  1211.6835  0.168408 -403.143864 -403.133479 -403.132535 -403.178909  37.002 -1923.325753 -1934.584519 -1945.846423 -1789.068320
103007  gdb_103008               COC1(C#N)C(C)C1N       2.05050    1.406020    1.182130   4.1613   77.40 -0.2386  0.0157  0.2543  1178.8647  0.157612 -419.185848 -419.175601 -419.174657 -419.220804  36.516 -1801.066919 -1811.523102 -1822.192010 -1673.131012
103008  gdb_103009               COC1(C#N)C(C)C1O       2.08802    1.415200    1.176660   2.9834   73.97 -0.2526  0.0064  0.2590  1157.9354  0.144789 -439.065301 -439.055212 -439.054268 -439.100310  35.629 -1737.693530 -1747.360306 -1757.436218 -1616.528445
103009  gdb_103010               COC1(C#N)C(N)C1N       2.13203    1.398910    1.177260   4.2441   74.35 -0.2290  0.0083  0.2373  1150.5249  0.147070 -435.228839 -435.218860 -435.217916 -435.263416  35.859 -1679.439987 -1689.175162 -1699.251074 -1557.643628
103010  gdb_103011               COC1(C#N)C(N)C1O       2.17003    1.435430    1.194430   3.7519   70.21 -0.2437  0.0078  0.2516  1116.8283  0.134575 -455.112000 -455.102445 -455.101501 -455.146205  34.378 -1618.393402 -1627.506087 -1636.989003 -1503.101173
103011  gdb_103012               COC1(C#N)C(O)C1O       2.18311    1.437650    1.203550   2.8697   66.40 -0.2566 -0.0040  0.2525  1094.6577  0.121844 -474.989126 -474.979779 -474.978835 -475.023095  33.628 -1553.559799 -1561.914454 -1570.804374 -1444.857043
103012  gdb_103013               NC1C(N)C1(CO)C#N       1.96473    1.451960    1.137540   3.8527   73.76 -0.2288  0.0253  0.2541  1160.2489  0.148100 -435.243154 -435.233418 -435.232473 -435.277452  35.842 -1688.422779 -1698.310438 -1708.385722 -1566.451344
103013  gdb_103014               NC1C(O)C1(CO)C#N       1.99731    1.478210    1.137540   6.1217   69.49 -0.2613  0.0233  0.2846  1134.2835  0.136126 -455.123186 -455.114033 -455.113089 -455.156968  33.962 -1625.412717 -1634.777662 -1644.260578 -1509.855052
103014  gdb_103015               NCC1(C#N)C(O)C1O       1.98304    1.457420    1.135610   5.6342   69.66 -0.2418  0.0172  0.2590  1143.0435  0.135197 -455.116825 -455.107268 -455.106324 -455.151005  34.893 -1621.421133 -1630.532563 -1640.015479 -1506.113216
103015  gdb_103016               OCC1(C#C)C(O)C1O       1.99174    1.462950    1.132870   3.5513   71.38 -0.2326  0.0262  0.2588  1144.5496  0.133034 -458.889734 -458.880109 -458.879164 -458.923776  36.037 -1639.794596 -1648.863984 -1658.346272 -1524.760274
103016  gdb_103017               OCC1(C#N)C(O)C1O       1.98646    1.477110    1.141190   5.8916   66.09 -0.2608  0.0091  0.2699  1117.8191  0.122856 -474.997025 -474.987780 -474.986835 -475.030891  33.825 -1558.516493 -1566.935154 -1575.824446 -1449.749103
103017  gdb_103018               CCC1(C#C)C2CC1C2       2.24084    1.675240    1.145910   0.5399   89.00 -0.2512  0.0472  0.2983  1154.2172  0.182055 -349.870166 -349.861418 -349.860474 -349.903290  34.682 -2036.857818 -2050.033625 -2061.888525 -1895.273590
103018  gdb_103019               CCC1(C#C)C2CC1O2       2.27647    1.681660    1.144400   2.1146   81.51 -0.2427  0.0401  0.2828  1121.7260  0.157115 -385.781242 -385.772519 -385.771575 -385.814479  33.777 -1844.723975 -1856.137737 -1866.806645 -1716.325594
103019  gdb_103020               CCC1(C#C)C2CN1C2       2.23935    1.756310    1.187560   1.5914   85.74 -0.2286  0.0287  0.2573  1112.6325  0.170451 -365.893589 -365.884986 -365.884042 -365.926568  33.851 -1902.951790 -1915.329405 -1926.591309 -1767.653947
103020  gdb_103021               CCC1(C#N)C2CC1C2       2.28125    1.674540    1.155440   3.9934   83.38 -0.2972  0.0291  0.3263  1128.4533  0.171867 -365.979802 -365.971390 -365.970446 -366.012821  32.578 -1957.051224 -1969.548693 -1980.810597 -1821.778481
103021  gdb_103022               CCC1(C#N)C2CC1N2       2.28968    1.679770    1.152190   3.7387   79.75 -0.2541  0.0197  0.2738  1111.3478  0.160224 -382.013548 -382.005164 -382.004220 -382.046642  32.015 -1829.622971 -1841.248830 -1851.917738 -1700.774666
103022  gdb_103023               CCC1(C#N)C2CC1O2       2.32667    1.677670    1.154240   5.0980   76.05 -0.2623  0.0206  0.2828  1096.1455  0.146954 -401.889693 -401.881329 -401.880385 -401.922750  31.658 -1764.173783 -1774.923639 -1784.999551 -1642.039823
103023  gdb_103024               CCC1(C#N)C2CN1C2       2.28009    1.754350    1.197030   4.1324   80.14 -0.2499  0.0094  0.2592  1087.5397  0.159998 -382.001278 -381.992951 -381.992007 -382.034288  31.876 -1821.923436 -1833.585063 -1844.253971 -1693.022420
103024  gdb_103025               CNC1(C#C)C2CC1O2       2.32414    1.747770    1.176710   2.0668   78.43 -0.2304  0.0377  0.2681  1079.6621  0.145941 -401.821573 -401.812984 -401.812040 -401.854605  33.027 -1721.427869 -1732.036537 -1742.112449 -1599.278223
103025  gdb_103026               CNC1(C#N)C2CC1C2       2.34411    1.730560    1.186230   3.2086   80.35 -0.2461  0.0276  0.2737  1087.3239  0.160504 -382.020370 -382.012064 -382.011120 -382.053203  31.937 -1833.903838 -1845.578643 -1856.247551 -1704.891752
103026  gdb_103027               CNC1(C#N)C2CC1N2       2.34844    1.738310    1.182870   3.1463   76.88 -0.2464  0.0186  0.2649  1070.1650  0.148808 -398.054123 -398.045830 -398.044885 -398.087049  31.395 -1706.479978 -1717.273760 -1727.349044 -1583.903625
103027  gdb_103028               CNC1(C#N)C2CC1O2       2.37195    1.744220    1.185920   4.4515   73.02 -0.2522  0.0190  0.2712  1054.6820  0.135618 -417.929747 -417.921472 -417.920528 -417.962680  31.012 -1640.703857 -1650.620381 -1660.103297 -1524.869460
103028  gdb_103029               COC1(C#C)C2CC1C2       2.34879    1.776050    1.198380   0.9870   82.09 -0.2541  0.0408  0.2949  1081.8254  0.157999 -385.789680 -385.781174 -385.780230 -385.822532  33.087 -1850.018896 -1861.568827 -1872.237735 -1721.378924
103029  gdb_103030               COC1(C#C)C2CC1N2       2.35732    1.781340    1.193890   1.7196   78.65 -0.2387  0.0311  0.2698  1064.8482  0.146449 -401.824757 -401.816280 -401.815336 -401.857685  32.468 -1723.425858 -1734.104806 -1744.180718 -1601.210950
103030  gdb_103031               COC1(C#C)C2CC1O2       2.39199    1.776660    1.193080   1.7834   74.90 -0.2438  0.0328  0.2766  1051.5200  0.133080 -421.699620 -421.691131 -421.690187 -421.732608  32.161 -1657.172203 -1666.955068 -1676.437984 -1541.732510
103031  gdb_103032               COC1(C#N)C2CC1C2       2.37385    1.783930    1.209210   3.5413   76.62 -0.2798  0.0226  0.3024  1056.0669  0.147715 -401.897382 -401.889188 -401.888243 -401.930141  31.059 -1768.998699 -1779.855232 -1789.930517 -1646.677742
103032  gdb_103033               COC1(C#N)C2CC1N2       2.38561    1.786440    1.204340   3.1277   73.32 -0.2577  0.0126  0.2703  1039.7705  0.136005 -417.931139 -417.922954 -417.922010 -417.964000  30.513 -1641.577349 -1651.550350 -1661.033266 -1525.697772
103033  gdb_103034               COC1(C#N)C2CC1O2       2.42987    1.779610    1.204300   4.4331   69.58 -0.2652  0.0135  0.2787  1025.9893  0.122758 -437.806164 -437.797986 -437.797041 -437.839050  30.161 -1575.425350 -1584.514191 -1593.403483 -1466.299025
103034  gdb_103035               NCC1(C#N)C2CN1C2       2.29891    1.785910    1.213860   5.1436   76.78 -0.2467  0.0124  0.2591  1054.6188  0.149308 -398.040814 -398.032638 -398.031694 -398.073567  31.322 -1698.128460 -1708.995661 -1719.071573 -1575.443548
103035  gdb_103036               OCC1(C#C)C2CC1C2       2.41009    1.632890    1.149280   1.4861   82.04 -0.2577  0.0371  0.2949  1104.8592  0.159079 -385.792876 -385.784542 -385.783598 -385.825581  33.021 -1852.024415 -1863.682277 -1874.351185 -1723.292199
103036  gdb_103037               OCC1(C#C)C2CC1O2       2.44635    1.639660    1.147000   1.1281   74.60 -0.2456  0.0300  0.2756  1072.3824  0.134138 -421.703284 -421.694988 -421.694044 -421.736076  32.084 -1659.471396 -1669.375370 -1678.858286 -1543.908711
103037  gdb_103038               OCC1(C#C)C2CN1C2       2.49235    1.651280    1.165990   1.3993   78.71 -0.2365  0.0174  0.2539  1075.7227  0.147198 -401.814892 -401.806615 -401.805671 -401.847693  32.320 -1717.235482 -1728.039932 -1738.115844 -1594.940880
103038  gdb_103039               OCC1(C#N)C2CC1C2       2.42560    1.644490    1.159710   3.4103   76.40 -0.2790  0.0207  0.2996  1079.6455  0.148690 -401.901193 -401.893131 -401.892187 -401.933886  31.065 -1771.390136 -1782.329500 -1792.405412 -1649.027764
103039  gdb_103040               OCC1(C#N)C2CC1N2       2.42763    1.649730    1.154600   2.7430   72.79 -0.2545  0.0115  0.2660  1063.3223  0.136953 -417.934139 -417.926080 -417.925135 -417.966928  30.562 -1643.459876 -1653.511943 -1662.994231 -1527.535119
103040  gdb_103041               OCC1(C#N)C2CC1O2       2.45973    1.653150    1.158350   4.0690   69.12 -0.2643  0.0120  0.2763  1047.1772  0.123730 -437.810389 -437.802370 -437.801426 -437.843122  30.159 -1578.076576 -1587.265190 -1596.155110 -1468.854242
103041  gdb_103042               OCC1(C#N)C2CN1C2       2.53335    1.655060    1.176310   3.2621   73.09 -0.2569 -0.0001  0.2568  1050.7694  0.136749 -417.921179 -417.913172 -417.912228 -417.953924  30.424 -1635.327360 -1645.412057 -1654.894973 -1519.374992
103042  gdb_103043               CCC1(C#C)C2CCC12       2.37181    1.449550    1.084770   0.8615   89.20 -0.2370  0.0534  0.2903  1209.8864  0.181511 -349.895493 -349.886335 -349.885391 -349.929065  35.615 -2052.750739 -2065.669267 -2077.524167 -1911.447635
103043  gdb_103044               CCC1(C#C)C2CCN12       2.44222    1.466100    1.101510   1.9556   85.70 -0.2299  0.0422  0.2721  1181.0347  0.169642 -365.930299 -365.921245 -365.920301 -365.963880  34.836 -1925.987646 -1938.082254 -1949.344158 -1791.067563
103044  gdb_103045               CCC1(C#C)C2COC12       2.43695    1.471230    1.088180   1.2593   82.20 -0.2296  0.0394  0.2691  1166.8736  0.157412 -385.811062 -385.802107 -385.801163 -385.844689  34.036 -1863.436294 -1874.704473 -1885.373381 -1735.282641
103045  gdb_103046               CCC1(C#N)C2CCC12       2.38532    1.456090    1.091610   4.3122   83.50 -0.2766  0.0350  0.3116  1183.6239  0.171457 -366.004302 -365.995513 -365.994569 -366.037760  33.382 -1972.425194 -1984.686093 -1995.947997 -1837.427928
103046  gdb_103047               CCC1(C#N)C2CCN12       2.46850    1.468460    1.107990   5.1906   80.02 -0.2533  0.0228  0.2761  1155.5372  0.159476 -382.037647 -382.028962 -382.028018 -382.071040  32.688 -1844.745311 -1856.182290 -1866.851198 -1716.084630
103047  gdb_103048               CCC1(C#N)C2COC12       2.46905    1.471470    1.093810   3.4059   76.63 -0.2570  0.0199  0.2768  1141.4571  0.147275 -401.918574 -401.910001 -401.909057 -401.952017  31.841 -1782.296870 -1792.915577 -1802.991489 -1660.405129
103048  gdb_103049               CNC1(C#N)C2CCC12       2.45347    1.504660    1.128570   4.9626   80.08 -0.2319  0.0269  0.2588  1137.6526  0.159823 -382.038232 -382.029512 -382.028568 -382.071470  32.976 -1845.112403 -1856.527420 -1867.196328 -1716.354459
103049  gdb_103050               CNC1(C#N)C2CNC12       2.50802    1.520570    1.140870   3.5223   77.32 -0.2321  0.0255  0.2576  1109.5624  0.148564 -398.074268 -398.065680 -398.064736 -398.107499  32.156 -1719.121146 -1729.729814 -1739.805726 -1596.736184
103050  gdb_103051               CNC1(C#N)C2COC12       2.52940    1.531220    1.144110   2.8158   73.76 -0.2509  0.0159  0.2668  1089.3502  0.135885 -417.955851 -417.947384 -417.946439 -417.989107  31.212 -1657.084352 -1666.880395 -1676.362683 -1541.452641
103051  gdb_103052               COC1(C#C)C2CCC12       2.61352    1.494270    1.147730   1.0477   82.43 -0.2387  0.0367  0.2753  1130.2498  0.157502 -385.811371 -385.802452 -385.801508 -385.844642  33.958 -1863.630194 -1874.920963 -1885.589871 -1735.253148
103052  gdb_103053               COC1(C#C)C2COC12       2.64676    1.540240    1.168490   1.0516   75.42 -0.2284  0.0247  0.2531  1078.7843  0.133345 -421.724257 -421.715569 -421.714625 -421.757498  32.372 -1672.632142 -1682.290133 -1691.773049 -1557.351209
103053  gdb_103054               COC1(C#N)C2CCC12       2.61700    1.503840    1.154570   3.8297   76.86 -0.2678  0.0172  0.2850  1104.5772  0.147237 -401.918244 -401.909653 -401.908709 -401.951419  31.866 -1782.089792 -1792.697204 -1802.773116 -1660.029879
103054  gdb_103055               COC1(C#N)C2CNC12       2.62036    1.539660    1.170600   4.1503   73.45 -0.2344  0.0137  0.2481  1074.2473  0.135814 -417.949075 -417.940633 -417.939689 -417.982126  31.208 -1652.832351 -1662.644081 -1672.126997 -1537.072000
103055  gdb_103056               COC1(C#N)C2COC12       2.64336    1.552960    1.175720   2.9069   69.93 -0.2534  0.0040  0.2574  1052.9944  0.123100 -437.829807 -437.821476 -437.820532 -437.862894  30.273 -1590.261546 -1599.254377 -1608.144297 -1481.261350
103056  gdb_103057               NCC1(C#N)C2CCN12       2.49873    1.486540    1.116370   4.5436   76.36 -0.2520  0.0191  0.2711  1123.8000  0.148925 -398.080103 -398.071582 -398.070637 -398.113288  32.100 -1722.782661 -1733.433372 -1743.508656 -1600.368833
103057  gdb_103058               OCC1(C#C)C2CCC12       2.50643    1.429050    1.090580   1.5620   82.30 -0.2474  0.0405  0.2879  1162.6050  0.158512 -385.817343 -385.808543 -385.807599 -385.850697  33.992 -1867.377678 -1878.743121 -1889.412029 -1739.052715
103058  gdb_103059               OCC1(C#C)C2CCN12       2.51785    1.497130    1.124180   1.8249   78.72 -0.2379  0.0312  0.2692  1120.8985  0.146579 -401.851907 -401.843202 -401.842257 -401.885389  33.202 -1740.462727 -1750.998604 -1761.073888 -1618.595460
103059  gdb_103060               OCC1(C#C)C2COC12       2.42885    1.509290    1.104680   2.1888   74.88 -0.2361  0.0352  0.2713  1113.1199  0.134038 -421.731011 -421.722260 -421.721316 -421.765152  32.665 -1676.870338 -1686.488796 -1695.971712 -1562.154163
103060  gdb_103061               OCC1(C#N)C2CCC12       2.48040    1.450370    1.098710   3.6175   76.62 -0.2712  0.0225  0.2937  1135.8726  0.148116 -401.925006 -401.916472 -401.915528 -401.958487  31.971 -1786.333008 -1796.976188 -1807.052100 -1664.465112
103061  gdb_103062               OCC1(C#N)C2CCN12       2.47174    1.529740    1.133630   4.2573   73.08 -0.2602  0.0108  0.2710  1093.3805  0.136224 -417.957945 -417.949556 -417.948612 -417.991289  31.191 -1658.398355 -1668.243344 -1677.726260 -1542.821865
103062  gdb_103063               OCC1(C#N)C2CNC12       2.43109    1.557190    1.137280   5.7543   72.94 -0.2518  0.0246  0.2763  1083.1397  0.137304 -417.959048 -417.951001 -417.950057 -417.991760  30.610 -1659.090498 -1669.150095 -1678.633011 -1543.117422
103063  gdb_103064               OCC1(C#N)C2COC12       2.46057    1.505830    1.108380   4.5167   69.43 -0.2647  0.0152  0.2799  1089.3274  0.123921 -437.837695 -437.829374 -437.828429 -437.871167  30.473 -1595.211337 -1604.210443 -1613.099736 -1486.452732
103064  gdb_103065              CC1(C)C(O)C1(C)CO       2.04711    1.289040    1.099820   2.6594   82.04 -0.2438  0.0678  0.3116  1283.5256  0.202394 -425.409709 -425.398519 -425.397574 -425.445008  41.628 -2101.731581 -2115.150861 -2128.191126 -1947.629176
103065  gdb_103066              CC1(C)C(O)C1(O)CO       2.03805    1.382620    1.130490   2.2826   74.86 -0.2310  0.0457  0.2767  1215.0242  0.179121 -461.340320 -461.329576 -461.328632 -461.375388  39.945 -1921.856127 -1933.777543 -1945.632443 -1780.723705
103066  gdb_103067              CC1(O)C(O)C1(C)CO       2.07666    1.325410    1.121690   2.2781   75.34 -0.2308  0.0660  0.2968  1229.2955  0.178213 -461.335050 -461.323913 -461.322969 -461.370402  40.799 -1918.549154 -1930.223959 -1942.078859 -1777.594945
103067  gdb_103068              CC1(O)C(O)C1(O)CO       2.15706    1.360320    1.120850   4.1373   67.84 -0.2381  0.0474  0.2855  1181.2310  0.155467 -497.265524 -497.255147 -497.254203 -497.300135  38.638 -1738.587731 -1748.961709 -1759.630617 -1610.283475
103068  gdb_103069              CC1C(C)(C)C1(C)CO       1.97836    1.272550    1.098860   1.2346   89.86 -0.2502  0.0742  0.3244  1336.4782  0.225731 -389.483233 -389.471600 -389.470656 -389.519079  43.056 -2284.201786 -2299.120812 -2313.347697 -2117.327690
103069  gdb_103070              CC1C(C)(C)C1(O)CO       2.06770    1.305940    1.106780   2.0314   82.86 -0.2314  0.0619  0.2934  1284.5023  0.202189 -425.415711 -425.404468 -425.403524 -425.451190  41.588 -2105.497890 -2118.883912 -2131.924804 -1951.508437
103070  gdb_103071              CC1C(C)(O)C1(C)CO       1.89293    1.381400    1.204500   1.4590   82.40 -0.2376  0.0657  0.3033  1243.4578  0.202333 -425.413938 -425.402789 -425.401845 -425.449031  41.712 -2104.385317 -2117.830325 -2130.871217 -1950.153645
103071  gdb_103072              CC1C(C)(O)C1(O)CO       2.07797    1.361660    1.139980   1.9001   74.93 -0.2334  0.0497  0.2831  1218.6491  0.178511 -461.341850 -461.330852 -461.329908 -461.377290  40.334 -1922.816215 -1934.578244 -1946.433144 -1781.917227
103072  gdb_103073              CCC1(C)C(C)C1(C)C       1.96930    1.286050    1.098370   0.0810   96.57 -0.2453  0.0771  0.3224  1377.6347  0.249093 -353.560593 -353.548710 -353.547766 -353.596744  44.374 -2469.079115 -2485.618997 -2501.031873 -2289.281471
103073  gdb_103074              CCC1(C)C(C)C1(C)O       1.98946    1.304950    1.109350   1.3946   89.41 -0.2369  0.0712  0.3081  1326.7780  0.225212 -389.489452 -389.477846 -389.476902 -389.525211  43.326 -2288.104264 -2303.040234 -2317.267118 -2121.175575
103074  gdb_103075              CCC1(C)C(O)C1(C)C       2.05522    1.328440    1.116330   1.3367   89.40 -0.2359  0.0725  0.3084  1314.0362  0.225574 -389.486125 -389.474554 -389.473610 -389.521960  43.076 -2286.016542 -2300.974474 -2315.201358 -2119.135544
103075  gdb_103076              CCC1(C)C(O)C1(C)O       2.07521    1.339630    1.125270   2.1508   82.29 -0.2286  0.0647  0.2933  1266.6671  0.201807 -425.413368 -425.402083 -425.401139 -425.448918  41.987 -2104.027637 -2117.387303 -2130.428196 -1950.082736
103076  gdb_103077              CCC1(O)C(C)C1(C)C       2.00158    1.304530    1.111840   1.3689   89.50 -0.2393  0.0703  0.3096  1331.9930  0.225320 -389.490788 -389.479212 -389.478268 -389.526532  43.264 -2288.942616 -2303.897411 -2318.124295 -2122.004515
103077  gdb_103078              CCC1(O)C(C)C1(C)O       2.02913    1.314000    1.122380   2.4638   82.35 -0.2289  0.0666  0.2955  1284.5325  0.201297 -425.411680 -425.400262 -425.399318 -425.447286  42.304 -2102.968402 -2116.244610 -2129.285502 -1949.058642
103078  gdb_103079              CCC1(O)C(O)C1(C)C       2.08802    1.336710    1.127380   1.2015   82.36 -0.2365  0.0690  0.3055  1272.3837  0.201821 -425.415520 -425.404250 -425.403306 -425.451024  41.950 -2105.378036 -2118.747115 -2131.788008 -1951.404270
103079  gdb_103080              CCC1(O)C(O)C1(C)O       2.11476    1.344690    1.138320   2.5504   75.27 -0.2255  0.0624  0.2879  1225.6699  0.177648 -461.335140 -461.323997 -461.323053 -461.370531  41.065 -1918.605630 -1930.276670 -1942.131570 -1777.675894
103080  gdb_103081              CN1C(C)(C)C1(C)CO       2.05770    1.320170    1.166600   2.2278   86.02 -0.2221  0.0751  0.2972  1273.4287  0.214290 -405.523149 -405.511881 -405.510937 -405.558817  41.847 -2160.645264 -2174.904151 -2188.538039 -2000.036845
103081  gdb_103082              COC1(C)C(C)C1(C)C       2.00252    1.392470    1.174200   1.0226   89.89 -0.2319  0.0790  0.3110  1287.2417  0.225049 -389.480257 -389.468690 -389.467746 -389.515800  42.801 -2282.334319 -2297.294761 -2311.521645 -2115.270088
103082  gdb_103083              COC1(C)C(C)C1(C)O       2.01928    1.414460    1.186670   1.5705   82.73 -0.2300  0.0762  0.3062  1237.3705  0.201270 -425.407805 -425.396495 -425.395551 -425.443073  41.729 -2100.536804 -2113.880783 -2126.921675 -1946.414946
103083  gdb_103084              COC1(C)C(O)C1(C)C       2.09339    1.411990    1.180170   1.6044   82.49 -0.2205  0.0736  0.2941  1235.1436  0.201838 -425.402815 -425.391638 -425.390694 -425.438109  41.287 -2097.405534 -2110.832972 -2123.873864 -1943.299992
103084  gdb_103085              COC1(C)C(O)C1(C)O       2.11990    1.422270    1.188330   2.5416   75.28 -0.2266  0.0695  0.2961  1188.4141  0.177997 -461.329440 -461.318540 -461.317596 -461.364499  40.151 -1915.028829 -1926.852353 -1938.707253 -1773.890759
103085  gdb_103086               CC1(CO)C(N)C1C#N       2.29725    1.225020    1.025260   4.1943   76.50 -0.2432  0.0239  0.2671  1244.3362  0.158013 -419.197340 -419.187083 -419.186139 -419.232486  36.852 -1808.278253 -1818.728160 -1829.397068 -1680.461572
103086  gdb_103087               CC1(CO)C(O)C1C#C       2.91930    1.078020    0.995500   2.3758   79.12 -0.2449  0.0362  0.2811  1272.3875  0.155179 -422.970102 -422.959552 -422.958608 -423.005326  38.213 -1826.559472 -1836.826147 -1847.495055 -1699.151927
103087  gdb_103088               CC1(CO)C(O)C1C#N       2.36335    1.167940    1.102660   4.3867   73.54 -0.2692  0.0239  0.2931  1211.3764  0.145358 -439.079639 -439.069641 -439.068697 -439.114323  35.968 -1746.690754 -1756.414634 -1766.490546 -1625.321729
103088  gdb_103089               CC1C(C#C)C1(C)CO       2.20919    1.228010    1.006340   2.1122   86.25 -0.2349  0.0522  0.2871  1305.2891  0.179001 -387.046600 -387.035854 -387.034910 -387.081892  39.447 -2010.895889 -2022.817305 -2034.672205 -1870.416076
103089  gdb_103090               CC1C(C#C)C1(O)CO       2.27364    1.291530    1.034260   1.7145   78.66 -0.2494  0.0319  0.2812  1237.9529  0.155962 -422.976777 -422.966654 -422.965710 -423.011470  37.549 -1830.748095 -1841.282716 -1851.951624 -1703.007343
103090  gdb_103091               CC1C(C#N)C1(C)CO       2.22894    1.221000    1.009410   4.3863   80.22 -0.2741  0.0317  0.3057  1280.8352  0.168875 -403.155540 -403.145148 -403.144204 -403.190851  37.278 -1930.652548 -1941.906922 -1953.168826 -1796.562032
103091  gdb_103092               CC1C(C#N)C1(O)CO       2.30387    1.292770    1.042780   3.0633   73.18 -0.2706  0.0134  0.2840  1210.7316  0.145290 -439.083299 -439.073314 -439.072370 -439.118176  35.767 -1748.987437 -1758.719474 -1768.795386 -1627.739521
103092  gdb_103093               CCC1(C)C(C#C)N1C       2.14400    1.216370    1.170990   1.0682   89.79 -0.2188  0.0367  0.2555  1274.3153  0.190649 -367.156939 -367.146241 -367.145296 -367.191985  39.864 -2067.863666 -2080.703755 -2093.151023 -1920.491922
103093  gdb_103094               CCC1(C)C(C#N)N1C       2.14770    1.229550    1.183870   3.3624   84.15 -0.2430  0.0164  0.2594  1243.7288  0.180465 -383.264309 -383.253967 -383.253022 -383.299216  37.731 -1986.635136 -1998.809438 -2010.663710 -1845.553542
103094  gdb_103095               CCC1(C)C(C)C1C#C       1.78552    1.461910    1.111070   0.8382   92.75 -0.2349  0.0515  0.2864  1291.0667  0.202825 -351.124770 -351.113959 -351.113015 -351.160002  40.570 -2196.281500 -2209.939861 -2222.980753 -2042.649099
103095  gdb_103096               CCC1(C)C(C)C1C#N       1.79786    1.478460    1.123750   4.1904   87.14 -0.2747  0.0337  0.3084  1260.5839  0.192458 -367.234050 -367.223537 -367.222593 -367.269181  38.507 -2116.251512 -2129.207690 -2141.655587 -1968.933107
103096  gdb_103097               CCC1(C)C(O)C1C#C       2.16530    1.238970    1.160530   1.0625   85.95 -0.2421  0.0384  0.2804  1249.9344  0.178956 -387.049590 -387.039015 -387.038071 -387.084624  39.351 -2012.772141 -2024.800861 -2036.655761 -1872.130431
103097  gdb_103098               CCC1(C)C(O)C1C#N       2.15656    1.234480    1.171980   3.9111   80.53 -0.2683  0.0266  0.2949  1227.6546  0.168780 -403.157280 -403.147062 -403.146118 -403.192158  37.256 -1931.744413 -1943.107974 -1954.369878 -1797.382186
103098  gdb_103099               CCC1(N)C(N)C1C#N       1.85542    1.491510    1.136290   3.3783   80.34 -0.2331  0.0318  0.2648  1204.8994  0.170780 -399.323546 -399.313365 -399.312421 -399.358272  37.632 -1875.202715 -1886.588866 -1897.850770 -1740.384916
103099  gdb_103100               CCC1(N)C(O)C1C#N       2.19813    1.227190    1.178810   3.7153   77.03 -0.2535  0.0260  0.2796  1204.1266  0.157946 -419.203509 -419.193489 -419.192545 -419.238181  36.754 -1812.149356 -1822.747983 -1833.416891 -1684.035236
103100  gdb_103101               CCC1(O)C(C)C1C#C       1.83074    1.460950    1.106120   0.8464   85.48 -0.2294  0.0498  0.2792  1250.8411  0.179026 -387.051855 -387.041296 -387.040352 -387.086852  39.467 -2014.193448 -2026.232209 -2038.087109 -1873.528521
103101  gdb_103102               CCC1(O)C(C)C1C#N       1.84328    1.475310    1.118210   3.1458   80.11 -0.2615  0.0317  0.2932  1221.0471  0.168590 -403.160767 -403.150544 -403.149599 -403.195727  37.368 -1933.932537 -1945.292960 -1956.554237 -1799.621766
103102  gdb_103103               CCC1(O)C(N)C1C#N       1.88501    1.476430    1.127580   2.3492   76.85 -0.2402  0.0279  0.2682  1191.1459  0.157722 -419.203378 -419.193272 -419.192327 -419.238231  37.000 -1812.067152 -1822.611813 -1833.280094 -1684.066611
103103  gdb_103104               CCC1(O)C(O)C1C#C       2.25593    1.204620    1.164350   0.3990   78.47 -0.2415  0.0343  0.2758  1216.0604  0.154982 -422.974819 -422.964405 -422.963461 -423.009949  38.308 -1829.519432 -1839.871448 -1850.540356 -1702.052902
103104  gdb_103105               CCC1(O)C(O)C1C#N       2.23286    1.207400    1.179980   3.9096   73.26 -0.2730  0.0215  0.2945  1191.3958  0.144802 -439.081893 -439.071885 -439.070941 -439.116764  36.185 -1748.105160 -1757.822764 -1767.898676 -1626.853478
103105  gdb_103106               CN1C(C#C)C1(C)CO       2.90935    1.101150    1.012260   1.5061   82.58 -0.2278  0.0290  0.2568  1274.5514  0.167464 -403.081649 -403.071187 -403.070243 -403.116855  38.266 -1884.285280 -1895.495729 -1906.757633 -1750.128876
103106  gdb_103107               CN1C(C#N)C1(C)CO       2.91242    1.107950    1.017240   2.3087   77.08 -0.2512  0.0089  0.2601  1246.4328  0.157231 -419.188034 -419.177954 -419.177009 -419.222981  36.185 -1802.438654 -1812.999630 -1823.667911 -1674.497099
103107  gdb_103108               CNC1(C)C(N)C1C#N       1.86901    1.533940    1.185620   5.5596   80.81 -0.2323  0.0348  0.2672  1182.8682  0.170233 -399.314411 -399.304195 -399.303251 -399.349024  37.433 -1869.470420 -1880.834608 -1892.096512 -1734.581713
103108  gdb_103109               CNC1(C)C(O)C1C#N       2.19869    1.286850    1.224710   3.8722   77.41 -0.2258  0.0226  0.2484  1176.2017  0.157424 -419.192651 -419.182533 -419.181589 -419.227484  36.625 -1805.335863 -1815.872994 -1826.541902 -1677.322772
103109  gdb_103110               COC1(C)C(C)C1C#C       1.91875    1.502360    1.191100   1.1481   86.23 -0.2263  0.0498  0.2761  1207.3123  0.178558 -387.040835 -387.030204 -387.029260 -387.075775  39.128 -2007.278299 -2019.271879 -2031.126779 -1866.577604
103110  gdb_103111               COC1(C)C(C)C1C#N       1.92367    1.521960    1.204390   4.2712   80.71 -0.2565  0.0315  0.2881  1178.3413  0.168377 -403.149885 -403.139624 -403.138680 -403.184696  36.960 -1927.103984 -1938.440562 -1949.702466 -1792.699714
103111  gdb_103112               COC1(C)C(N)C1C#N       1.94651    1.546840    1.215570   4.8194   77.18 -0.2371  0.0289  0.2660  1147.1992  0.157466 -419.191403 -419.181228 -419.180284 -419.226124  36.543 -1804.552732 -1815.054095 -1825.723003 -1676.469360
103112  gdb_103113               COC1(C)C(O)C1C#C       2.20547    1.328490    1.259010   1.0154   79.07 -0.2306  0.0389  0.2695  1161.7753  0.154954 -422.961640 -422.951342 -422.950398 -422.996292  37.753 -1821.249491 -1831.674298 -1842.343206 -1693.483011
103113  gdb_103114               COC1(C)C(O)C1C#N       2.20284    1.312820    1.267280   5.1473   73.60 -0.2519  0.0255  0.2775  1143.2361  0.144825 -439.068851 -439.058963 -439.058019 -439.103396  35.573 -1739.921187 -1749.714093 -1759.790005 -1618.464938
103114  gdb_103115               NC1(CO)C(O)C1C#N       2.82594    1.121930    1.010060   4.6285   70.08 -0.2516  0.0232  0.2748  1213.9784  0.135391 -455.128140 -455.118858 -455.117914 -455.162075  34.355 -1628.521397 -1637.805393 -1647.288309 -1513.059741
103115  gdb_103116               NC1C(C#N)C1(N)CO       2.38379    1.253610    1.040350   4.4220   73.54 -0.2359  0.0255  0.2615  1207.2536  0.147414 -435.245002 -435.235081 -435.234137 -435.279568  36.157 -1689.582415 -1699.353985 -1709.429897 -1567.779153
103116  gdb_103117               NC1C(C#N)C1(O)CO       2.32941    1.298250    1.043630   6.2648   70.48 -0.2409  0.0302  0.2710  1188.6162  0.134495 -455.124237 -455.114366 -455.113422 -455.158988  35.337 -1626.072229 -1634.986622 -1644.469538 -1511.122621
103117  gdb_103118               OCC1(O)C(O)C1C#C       2.35382    1.201530    1.172680   1.5691   71.11 -0.2406  0.0317  0.2723  1162.1792  0.132401 -458.899110 -458.889272 -458.888328 -458.933763  36.309 -1645.678121 -1654.613849 -1664.096765 -1531.027206
103118  gdb_103119               OCC1(O)C(O)C1C#N       2.33205    1.201840    1.187090   3.3926   66.04 -0.2684  0.0181  0.2865  1138.5450  0.122166 -475.005832 -474.996410 -474.995466 -475.040218  34.181 -1564.042965 -1572.350556 -1581.240476 -1455.601879
103119  gdb_103120               CC1(CO)C(O)C1C=O       2.49729    1.046430    0.920350   1.8960   74.12 -0.2430 -0.0215  0.2215  1336.9195  0.155945 -460.146723 -460.136453 -460.135509 -460.182050  36.822 -1800.714887 -1811.156636 -1821.825544 -1673.115952
103120  gdb_103121               CC1C(C=O)C1(C)CO       1.87259    1.266790    0.948940   2.9208   80.89 -0.2465 -0.0218  0.2247  1347.0866  0.179786 -424.224885 -424.214444 -424.213500 -424.260196  37.934 -1986.095478 -1998.207657 -2010.062557 -1845.371565
103121  gdb_103122               CC1C(C=O)C1(O)CO       2.00967    1.275910    0.960620   4.7443   74.35 -0.2336 -0.0120  0.2216  1295.8186  0.156178 -460.152923 -460.142808 -460.141864 -460.187949  36.541 -1804.605442 -1815.144456 -1825.813364 -1676.817627
103122  gdb_103123               CC1N(C=O)C1(C)CO       2.41529    1.192390    1.006790   2.5182   77.10 -0.2502  0.0026  0.2528  1275.3429  0.168230 -440.283198 -440.272890 -440.271945 -440.318419  36.888 -1874.083239 -1885.389696 -1896.650973 -1739.680224
103123  gdb_103124               CCC1(C)C(C)C1C=O       1.67680    1.356930    1.062510   3.5028   87.97 -0.2393 -0.0154  0.2239  1341.9125  0.202999 -388.301477 -388.290708 -388.289764 -388.337048  39.382 -2170.490880 -2184.174969 -2197.215861 -2016.815181
103124  gdb_103125               CCC1(C)C(C)N1C=O       2.07719    1.257890    1.089600   3.8351   84.46 -0.2423  0.0124  0.2547  1296.5215  0.191306 -404.359341 -404.348659 -404.347715 -404.394826  38.495 -2058.196890 -2071.046391 -2083.494287 -1910.844599
103125  gdb_103126               CCC1(C)C(C=O)N1C       2.07496    1.317350    1.211020   1.7190   85.17 -0.2270 -0.0329  0.1942  1231.2200  0.191273 -404.334930 -404.324451 -404.323507 -404.369750  38.446 -2042.878767 -2055.855653 -2068.303549 -1895.109183
103126  gdb_103127               CCC1(C)C(O)C1C=O       2.21429    1.099030    1.033720   2.9043   81.24 -0.2392 -0.0183  0.2209  1333.0508  0.179427 -424.225316 -424.214850 -424.213906 -424.260794  38.085 -1986.365934 -1998.462425 -2010.317325 -1845.746815
103127  gdb_103128               CCC1(O)C(C)C1C=O       1.70994    1.369060    1.050790   2.7516   81.12 -0.2409 -0.0181  0.2228  1302.9594  0.179322 -424.228245 -424.217829 -424.216884 -424.263461  38.186 -1988.203908 -2000.331775 -2012.186047 -1847.420381
103128  gdb_103129               CCC1(O)C(O)C1C=O       2.27443    1.100900    1.033580   3.6927   73.95 -0.2421 -0.0223  0.2197  1292.8410  0.155537 -460.149970 -460.139776 -460.138832 -460.185161  36.963 -1802.752408 -1813.241849 -1823.910757 -1675.068132
103129  gdb_103130               CN1C(C=O)C1(C)CO       2.83538    1.128010    1.056430   1.3000   78.02 -0.2355 -0.0392  0.1962  1240.1084  0.167974 -440.259345 -440.249113 -440.248169 -440.294336  36.909 -1859.115267 -1870.469415 -1881.731319 -1724.567924
103130  gdb_103131               COC1(C)C(C)C1C=O       1.82580    1.371060    1.127230   3.1387   81.41 -0.2376 -0.0160  0.2216  1260.1911  0.178902 -424.219381 -424.208873 -424.207929 -424.254600  37.842 -1982.641668 -1994.711804 -2006.566704 -1841.860024
103131  gdb_103132               COC1(C)C(O)C1C=O       2.22304    1.196610    1.120540   3.7951   74.13 -0.2381 -0.0167  0.2214  1234.6431  0.155302 -460.138806 -460.128582 -460.127638 -460.173842  36.567 -1795.746898 -1806.217513 -1816.886421 -1667.965358
103132  gdb_103133               CC1(CO)C(O)CC1=O       2.27882    1.443250    1.110950   3.8516   71.84 -0.2455 -0.0304  0.2151  1151.1198  0.156716 -460.164288 -460.154608 -460.153664 -460.198491  35.852 -1811.737082 -1822.549062 -1833.217970 -1683.432827
103133  gdb_103134               CC1CC(=O)C1(C)CO       2.24670    1.415200    1.097650   3.3411   78.67 -0.2430 -0.0264  0.2167  1208.2218  0.180531 -424.240457 -424.230622 -424.229678 -424.274728  36.917 -1995.867048 -2008.359497 -2020.214397 -1854.490525
103134  gdb_103135               CC1CC(=O)C1(O)CO       2.28086    1.479320    1.104090   2.2274   71.85 -0.2331 -0.0349  0.1982  1160.8573  0.157071 -460.167709 -460.158180 -460.157235 -460.202088  35.372 -1813.883790 -1824.790524 -1835.458805 -1685.689977
103135  gdb_103136               CC1NC(=N)C1(O)CO       2.36670    1.485210    1.134130   3.6778   73.97 -0.2392  0.0263  0.2655  1141.4426  0.158771 -456.338072 -456.328743 -456.327799 -456.371716  35.341 -1759.912996 -1770.944605 -1781.613513 -1630.897774
103136  gdb_103137               CC1NC(=O)C1(C)CO       2.28937    1.431270    1.130700   4.2783   75.51 -0.2502  0.0255  0.2757  1173.5076  0.169934 -440.314030 -440.304348 -440.303404 -440.348077  36.119 -1893.430596 -1905.129874 -1916.391778 -1758.290886
103137  gdb_103138               CC1NC(=O)C1(O)CO       2.32702    1.494260    1.139780   3.4309   68.75 -0.2387  0.0202  0.2589  1124.7779  0.146533 -476.241628 -476.232301 -476.231357 -476.275508  34.566 -1711.664457 -1721.808767 -1731.884679 -1589.534890
103138  gdb_103139               CC1OC(=N)C1(C)CO       2.30716    1.433080    1.140520   2.9776   76.12 -0.2635  0.0220  0.2856  1169.9622  0.169866 -440.293613 -440.284062 -440.283117 -440.327601  35.678 -1880.618745 -1892.400227 -1903.661503 -1745.442011
103139  gdb_103140               CC1OC(=N)C1(N)CO       2.31876    1.464110    1.151060   2.0041   72.70 -0.2474  0.0158  0.2632  1141.9108  0.159152 -456.340606 -456.331194 -456.330250 -456.374523  35.139 -1761.503104 -1772.482629 -1783.151537 -1632.659191
103140  gdb_103141               CC1OC(=N)C1(O)CO       2.36517    1.492490    1.149930   2.0094   69.39 -0.2614  0.0131  0.2745  1120.3056  0.146522 -476.221278 -476.212139 -476.211195 -476.254979  34.054 -1698.894649 -1709.156931 -1719.232843 -1576.652758
103141  gdb_103142               CC1OC(=O)C1(C)CO       2.29776    1.438000    1.144650   3.7396   70.99 -0.2711  0.0056  0.2767  1153.1550  0.157654 -460.196109 -460.186578 -460.185634 -460.230227  34.890 -1831.705046 -1842.610525 -1853.279433 -1703.347453
103142  gdb_103143               CC1OC(=O)C1(N)CO       2.29535    1.469040    1.151350   2.5015   67.62 -0.2465  0.0000  0.2464  1127.5536  0.146920 -476.242748 -476.233369 -476.232425 -476.276789  34.365 -1712.367267 -1722.478947 -1732.554859 -1590.338729
103143  gdb_103144               CC1OC(=O)C1(O)CO       2.32250    1.496570    1.149590   2.9452   64.30 -0.2584 -0.0022  0.2562  1107.8664  0.134252 -496.122909 -496.113779 -496.112835 -496.156813  33.288 -1649.438154 -1658.817531 -1668.300447 -1534.061212
103144  gdb_103145               CCC1(C)C(C)CC1=O       1.88430    1.487790    1.154960   2.7093   85.70 -0.2313 -0.0139  0.2174  1250.9702  0.203157 -388.314516 -388.304023 -388.303079 -388.349658  38.947 -2178.672970 -2192.530251 -2205.571143 -2024.728070
103145  gdb_103146               CCC1(C)C(C)NC1=O       1.93184    1.496910    1.175640   3.5723   82.71 -0.2375  0.0404  0.2779  1221.4903  0.192709 -404.388117 -404.377829 -404.376885 -404.422942  38.121 -2076.254089 -2089.350829 -2101.798725 -1928.487642
103146  gdb_103147               CCC1(C)C(C)OC1=N       1.96112    1.486140    1.184490   2.6084   83.18 -0.2578  0.0344  0.2921  1219.9952  0.192822 -404.367005 -404.356941 -404.355997 -404.401581  37.562 -2063.006119 -2076.243421 -2088.691317 -1915.083422
103147  gdb_103148               CCC1(C)C(C)OC1=O       1.97318    1.488510    1.194450   4.0728   78.06 -0.2619  0.0168  0.2786  1198.9486  0.180765 -424.271549 -424.261586 -424.260642 -424.306169  36.567 -2015.377558 -2027.789686 -2039.644586 -1874.220036
103148  gdb_103149               CCC1(C)C(O)CC1=O       1.88671    1.533270    1.179980   2.8389   78.79 -0.2334 -0.0180  0.2155  1192.4223  0.179443 -424.239072 -424.228796 -424.227852 -424.274099  37.822 -1994.997948 -2007.213666 -2019.068566 -1854.095822
103149  gdb_103150               CCC1(C)N(C)CC1=O       2.10712    1.469510    1.112480   2.4833   83.03 -0.2200 -0.0192  0.2007  1233.9046  0.191359 -404.348858 -404.338602 -404.337658 -404.383569  37.983 -2051.618713 -2064.735533 -2077.183429 -1903.780730
103150  gdb_103151               CCC1(N)C(C)OC1=O       2.00231    1.512230    1.192830   4.2665   74.62 -0.2541  0.0119  0.2661  1174.8393  0.169556 -440.315214 -440.305255 -440.304311 -440.349856  36.324 -1894.173567 -1905.699025 -1916.960929 -1759.407224
103151  gdb_103152               CCC1(O)C(C)CC1=O       1.90626    1.544030    1.158280   2.1646   78.82 -0.2437 -0.0262  0.2175  1205.0910  0.179589 -424.242100 -424.231865 -424.230921 -424.276872  37.760 -1996.898045 -2009.139491 -2020.994391 -1855.835905
103152  gdb_103153               CCC1(O)C(C)NC1=O       1.97918    1.536870    1.164900   2.6592   75.62 -0.2398  0.0252  0.2650  1181.5309  0.168892 -440.314735 -440.304628 -440.303684 -440.349424  37.006 -1893.872990 -1905.305577 -1916.567481 -1759.136140
103153  gdb_103154               CCC1(O)C(C)OC1=N       2.01468    1.524040    1.176560   1.6189   76.16 -0.2643  0.0204  0.2847  1178.5905  0.168797 -440.293874 -440.283901 -440.282957 -440.328485  36.606 -1880.782525 -1892.299198 -1903.561102 -1745.996729
103154  gdb_103155               CCC1(O)C(C)OC1=O       2.01829    1.525190    1.184710   3.3114   71.11 -0.2579  0.0039  0.2618  1159.3306  0.156790 -460.196542 -460.186721 -460.185776 -460.231066  35.573 -1831.976757 -1842.700259 -1853.368539 -1703.873933
103155  gdb_103156               CCC1(O)C(O)CC1=O       1.91998    1.586170    1.177330   2.4361   71.73 -0.2440 -0.0323  0.2117  1148.6068  0.155653 -460.165581 -460.155493 -460.154549 -460.200368  36.739 -1812.548451 -1823.104408 -1833.773316 -1684.610661
103156  gdb_103157               CN1CC(=O)C1(C)CO       2.23348    1.478240    1.134390   2.9787   75.73 -0.2270 -0.0307  0.1963  1167.6046  0.168350 -440.273155 -440.263308 -440.262364 -440.307457  36.299 -1867.781166 -1879.376905 -1890.638809 -1732.801470
103157  gdb_103158               CNC1(C)C(C)OC1=N       1.94716    1.563900    1.247240   2.7720   80.26 -0.2257  0.0306  0.2563  1171.0734  0.181231 -420.403329 -420.393304 -420.392360 -420.437863  37.054 -1937.195584 -1949.568179 -1961.423079 -1795.623906
103158  gdb_103159               CNC1(C)C(C)OC1=O       1.95920    1.564890    1.259470   4.3735   75.13 -0.2328  0.0134  0.2461  1150.0174  0.169242 -440.307399 -440.297491 -440.296547 -440.341917  36.041 -1889.269584 -1900.827045 -1912.088949 -1754.425430
103159  gdb_103160               COC1(C)C(C)CC1=O       1.94371    1.557720    1.276430   2.0410   79.16 -0.2228 -0.0242  0.1986  1162.0384  0.179161 -424.229853 -424.219616 -424.218672 -424.264820  37.395 -1989.212943 -2001.453133 -2013.308033 -1848.273166
103160  gdb_103161               COC1(C)C(C)NC1=O       1.91599    1.630270    1.264130   2.6847   76.21 -0.2289  0.0301  0.2590  1140.8458  0.168472 -440.304038 -440.293865 -440.292921 -440.338879  36.718 -1887.160526 -1898.551697 -1909.813601 -1752.519058
103161  gdb_103162               COC1(C)C(C)OC1=N       1.94475    1.622900    1.271900   1.7386   76.72 -0.2503  0.0220  0.2723  1139.2846  0.168497 -440.283071 -440.273113 -440.272169 -440.317669  36.183 -1874.003545 -1885.529631 -1896.791535 -1739.209592
103162  gdb_103163               COC1(C)C(C)OC1=O       1.95130    1.624290    1.279990   3.3730   71.62 -0.2492  0.0046  0.2538  1120.0538  0.156472 -460.186321 -460.176471 -460.175527 -460.220933  35.189 -1825.562988 -1836.268292 -1846.937200 -1697.515384
103163  gdb_103164               COC1(C)C(O)CC1=O       1.89036    1.651280    1.261330   1.3011   71.95 -0.2339 -0.0346  0.1993  1115.3419  0.155689 -460.156148 -460.146200 -460.145256 -460.190923  36.048 -1806.629159 -1817.272967 -1827.941875 -1678.683839
103164  gdb_103165               OCC1(O)C(O)CC1=O       2.02721    1.587970    1.191290   2.9921   64.70 -0.2329 -0.0360  0.1969  1090.1586  0.133030 -496.089809 -496.080398 -496.079454 -496.124161  34.551 -1628.667607 -1637.870654 -1647.353570 -1513.571788
103165  gdb_103166                CC1(CO)C(O)CC1O       1.99357    1.425230    1.082800   1.3987   73.67 -0.2504  0.0515  0.3019  1213.5461  0.180352 -461.342068 -461.331809 -461.330864 -461.376802  38.479 -1922.953012 -1935.178770 -1947.033043 -1781.611003
103166  gdb_103167                CC1CC(C)C1(C)CO       1.92021    1.418130    1.060930   1.3966   88.71 -0.2607  0.0718  0.3325  1316.8219  0.227157 -389.488891 -389.478101 -389.477157 -389.523874  41.017 -2287.752232 -2303.200248 -2317.427133 -2120.336596
103167  gdb_103168                CC1CC(C)C1(O)CO       1.97901    1.479640    1.078080   2.2849   81.89 -0.2455  0.0586  0.3041  1262.1018  0.203726 -425.422646 -425.412152 -425.411208 -425.457562  39.582 -2109.849665 -2123.705692 -2136.746584 -1955.506924
103168  gdb_103169                CC1CC(O)C1(C)CO       2.00978    1.422460    1.085270   2.6349   81.39 -0.2441  0.0646  0.3087  1256.7068  0.203817 -425.416743 -425.406248 -425.405304 -425.451552  39.637 -2106.145480 -2120.000878 -2133.041770 -1951.735595
103169  gdb_103170                CC1CC(O)C1(O)CO       2.05493    1.478970    1.104880   0.9724   74.16 -0.2519  0.0533  0.3052  1202.7811  0.181313 -461.352713 -461.342971 -461.342026 -461.387004  37.205 -1929.632846 -1942.183026 -1954.037298 -1788.012849
103170  gdb_103171                CC1OC(C)C1(C)CO       2.00111    1.395930    1.106520   2.2973   81.65 -0.2372  0.0675  0.3047  1263.6193  0.202976 -425.417096 -425.406378 -425.405434 -425.453037  39.493 -2106.366990 -2120.082455 -2133.123347 -1952.667446
103171  gdb_103172                CC1OC(C)C1(O)CO       2.11350    1.409090    1.141830   3.3075   74.79 -0.2409  0.0523  0.2932  1206.3288  0.179795 -461.349949 -461.339690 -461.338746 -461.385180  37.877 -1927.898411 -1940.124169 -1951.979069 -1786.868273
103172  gdb_103173                CCC1(C)C(C)CC1C       1.86746    1.337760    1.210240   0.0310   95.02 -0.2692  0.0747  0.3439  1326.3449  0.250792 -353.561018 -353.550124 -353.549180 -353.595914  42.198 -2469.345806 -2486.506295 -2501.919171 -2288.760639
103173  gdb_103174                CCC1(C)C(C)CC1O       1.83412    1.438980    1.139430   1.4528   88.13 -0.2476  0.0673  0.3148  1294.3659  0.227322 -389.491540 -389.480898 -389.479954 -389.526144  41.038 -2289.414503 -2304.955391 -2319.182275 -2121.761041
103174  gdb_103175                CCC1(C)C(C)OC1C       1.82839    1.437050    1.162570   1.5821   88.61 -0.2368  0.0781  0.3149  1296.8261  0.226790 -389.492685 -389.481951 -389.481007 -389.527766  40.669 -2290.133001 -2305.616158 -2319.843042 -2122.778861
103175  gdb_103176                CCC1(C)C(O)CC1O       1.84031    1.459450    1.153890   1.2427   80.67 -0.2483  0.0574  0.3057  1241.1646  0.203923 -425.417054 -425.406689 -425.405745 -425.451420  39.785 -2106.340635 -2120.277610 -2133.318502 -1951.652764
103176  gdb_103177                CCC1(O)C(C)CC1C       1.81419    1.468090    1.114830   1.2860   88.61 -0.2468  0.0719  0.3187  1308.0419  0.226834 -389.494787 -389.484004 -389.483060 -389.529618  41.311 -2291.452025 -2306.904434 -2321.131318 -2123.941007
103177  gdb_103178                CCC1(O)C(C)CC1O       1.87867    1.470560    1.137590   1.5471   81.04 -0.2360  0.0626  0.2985  1250.5391  0.203540 -425.422325 -425.411882 -425.410938 -425.456817  39.970 -2109.648235 -2123.536264 -2136.577156 -1955.039430
103178  gdb_103179                CCC1(O)C(C)OC1C       1.86987    1.465590    1.158380   2.2696   81.64 -0.2387  0.0636  0.3023  1254.6801  0.202842 -425.422100 -425.411491 -425.410547 -425.457187  39.700 -2109.507045 -2123.290908 -2136.331800 -1955.271608
103179  gdb_103180                CCC1(O)C(O)CC1O       1.91020    1.509680    1.169230   2.2563   74.55 -0.2491  0.0668  0.3159  1188.6737  0.179648 -461.346118 -461.335699 -461.334755 -461.380740  39.028 -1925.494424 -1937.619780 -1949.474680 -1784.082133
103180  gdb_103181                CN1CC(O)C1(C)CO       2.09748    1.431580    1.139970   2.5497   78.32 -0.2147  0.0678  0.2825  1204.4077  0.192085 -441.451746 -441.441338 -441.440393 -441.486781  38.651 -1979.506006 -1992.526818 -2004.974086 -1831.615312
103181  gdb_103182                COC1(C)C(C)CC1C       1.88965    1.443960    1.298150   1.0408   88.58 -0.2377  0.0747  0.3124  1242.5385  0.226547 -389.482712 -389.471914 -389.470970 -389.517755  40.747 -2283.874854 -2299.317850 -2313.544734 -2116.496868
103182  gdb_103183                COC1(C)C(C)CC1O       1.86790    1.562450    1.222250   1.1404   81.56 -0.2339  0.0729  0.3068  1208.8420  0.203486 -425.412141 -425.401757 -425.400813 -425.446794  39.270 -2103.257683 -2117.182736 -2130.223628 -1948.749907
103183  gdb_103184                COC1(C)C(C)OC1C       1.90751    1.498540    1.280960   2.2376   81.91 -0.2414  0.0760  0.3174  1205.2704  0.202581 -425.412505 -425.401896 -425.400952 -425.447848  39.172 -2103.486097 -2117.269959 -2130.310851 -1949.411302
103184  gdb_103185                COC1(C)C(O)CC1O       2.07765    1.496900    1.399510   2.0354   74.64 -0.2346  0.0659  0.3006  1111.3843  0.179873 -461.332930 -461.322929 -461.321985 -461.367006  37.884 -1917.218835 -1929.606490 -1941.461390 -1775.463924
103185  gdb_103186                OCC1(O)C(O)CC1O       2.03305    1.531410    1.198220   3.7498   67.17 -0.2469  0.0563  0.3032  1118.0895  0.157460 -497.276363 -497.266745 -497.265801 -497.310179  36.532 -1745.389301 -1756.239559 -1766.908467 -1616.586176
103186  gdb_103187              CC1(CO)C2C3C1CN23       2.92908    1.528420    1.279520   1.5752   77.32 -0.2344  0.0645  0.2988  1053.1096  0.171092 -403.070088 -403.061814 -403.060870 -403.102739  32.572 -1877.030649 -1889.614087 -1900.875991 -1741.270959
103187  gdb_103188              CC1(CO)C2C3CC1C23       3.12809    1.372790    1.282720   1.4847   81.33 -0.2444  0.0758  0.3202  1093.3011  0.182694 -387.033460 -387.025045 -387.024101 -387.065989  33.580 -2002.650420 -2016.034560 -2027.889460 -1860.436801
103188  gdb_103189              CC1(CO)C2C3CC1N23       3.17838    1.386470    1.292320   1.2202   77.39 -0.2387  0.0702  0.3089  1071.3806  0.171377 -403.083727 -403.075415 -403.074471 -403.116224  32.583 -1885.589244 -1898.148837 -1909.410741 -1749.732918
103189  gdb_103190              CC1(CO)C2C3CN1C23       3.10082    1.456710    1.370820   2.9026   77.65 -0.2365  0.0799  0.3164  1036.2380  0.171624 -403.067825 -403.059868 -403.058924 -403.099898  32.127 -1875.610596 -1888.392954 -1899.654858 -1739.488206
103190  gdb_103191              CC1(CO)C2C3OC1C23       3.17899    1.414990    1.311200   2.9785   73.64 -0.2281  0.0701  0.2982  1042.1254  0.158270 -422.948541 -422.940329 -422.939385 -422.980963  32.245 -1813.029751 -1824.763542 -1835.432450 -1683.863926
103191  gdb_103192              CC1(CO)C2CC3C2N13       3.20620    1.469510    1.303880   2.7500   77.36 -0.2450  0.0858  0.3307  1046.9851  0.171602 -403.079179 -403.071210 -403.070265 -403.111212  32.146 -1882.735333 -1895.510161 -1906.771438 -1746.587843
103192  gdb_103193              CCC1(C)C2C3C1CN23       3.18351    1.345780    1.249260   1.8369   84.35 -0.2339  0.0795  0.3133  1135.6468  0.194535 -367.147902 -367.139432 -367.138487 -367.180482  33.923 -2062.192867 -2076.431046 -2088.878315 -1913.273686
103193  gdb_103194              CCC1(C)C2C3CC1C23       2.73631    1.529650    1.258480   0.2298   87.94 -0.2430  0.0840  0.3270  1128.0631  0.206223 -351.110710 -351.102134 -351.101190 -351.143431  34.768 -2187.458723 -2202.519567 -2215.560459 -2032.250647
103194  gdb_103195              CCC1(C)C2C3CC1N23       2.80270    1.526630    1.257420   1.7487   83.95 -0.2376  0.0741  0.3116  1110.7652  0.194792 -367.160897 -367.152385 -367.151441 -367.193715  33.815 -2070.347346 -2084.559170 -2097.007066 -1921.577513
103195  gdb_103196              CCC1(C)C2C3OC1C23       2.86085    1.542100    1.272010   1.6384   80.40 -0.2271  0.0752  0.3023  1086.6090  0.181761 -387.026005 -387.017557 -387.016613 -387.058896  33.484 -1997.972341 -2011.335772 -2023.190672 -1855.985879
103196  gdb_103197              CCC1(C)C2CC3C2N13       2.86192    1.485510    1.316350   1.5221   84.65 -0.2329  0.0872  0.3201  1102.2924  0.194432 -367.152551 -367.144056 -367.143112 -367.185351  33.975 -2065.110156 -2079.332648 -2091.780544 -1916.329027
103197  gdb_103198              CCC1(O)C2C3C1CN23       3.35975    1.358270    1.273650   3.1686   77.48 -0.2341  0.0629  0.2970  1088.1862  0.170853 -403.080930 -403.072701 -403.071757 -403.113320  32.742 -1883.834101 -1896.445777 -1907.707681 -1747.910632
103198  gdb_103199              CCC1(O)C2C3CC1C23       2.92630    1.495780    1.261460   1.2015   80.89 -0.2409  0.0693  0.3102  1092.4169  0.182456 -387.038294 -387.029919 -387.028975 -387.070894  33.690 -2005.683799 -2019.093039 -2030.947939 -1863.514732
103199  gdb_103200              CCC1(O)C2C3CC1N23       2.99663    1.496890    1.262450   2.7875   77.00 -0.2390  0.0617  0.3007  1074.2418  0.170837 -403.086056 -403.077710 -403.076765 -403.118754  32.810 -1887.050712 -1899.588970 -1910.850246 -1751.320516
103200  gdb_103201              CCC1(O)C2C3OC1C23       3.05123    1.514750    1.277350   0.5251   73.36 -0.2271  0.0667  0.2939  1049.3800  0.158215 -422.952525 -422.944394 -422.943450 -422.984948  32.260 -1815.529747 -1827.314366 -1837.983274 -1686.364549
103201  gdb_103202              COC1(C)C2C3C1CN23       3.27648    1.433690    1.316160   2.2748   77.72 -0.2338  0.0837  0.3175  1061.2064  0.170406 -403.063290 -403.055016 -403.054071 -403.095751  32.436 -1872.764842 -1885.348280 -1896.609557 -1736.885926
103202  gdb_103203              COC1(C)C2C3CC1C23       2.87922    1.616470    1.327590   1.1179   81.33 -0.2367  0.0853  0.3220  1054.9324  0.182092 -387.033002 -387.024579 -387.023635 -387.065650  33.289 -2002.363021 -2015.742141 -2027.597041 -1860.224075
103203  gdb_103204              COC1(C)C2C3CC1N23       2.95742    1.607440    1.324370   1.5661   77.50 -0.2429  0.0714  0.3144  1039.2133  0.170641 -403.081688 -403.073338 -403.072394 -403.114448  32.327 -1884.309753 -1896.845500 -1908.107404 -1748.618462
103204  gdb_103205              COC1(C)C2C3OC1C23       2.82356    1.731200    1.376480   1.8924   73.68 -0.2305  0.0770  0.3075   997.6358  0.157644 -422.943702 -422.935439 -422.934494 -422.976361  31.949 -1809.993235 -1821.695023 -1832.363303 -1680.976129
103205  gdb_103206              OCC1(O)C2C3C1CN23       3.50316    1.378380    1.293760   3.7294   70.60 -0.2352  0.0548  0.2900  1026.8051  0.148029 -439.005957 -438.998211 -438.997267 -439.037892  30.901 -1700.454636 -1711.591666 -1721.667578 -1577.360588
103206  gdb_103207              OCC1(O)C2C3CC1C23       3.13798    1.470310    1.266770   1.9752   74.14 -0.2375  0.0603  0.2978  1043.8751  0.159529 -422.962112 -422.954191 -422.953247 -422.994227  31.962 -1821.545675 -1833.462071 -1844.130979 -1692.187205
103207  gdb_103208              OCC1(O)C2C3CC1N23       3.20837    1.474660    1.269020   3.9663   70.32 -0.2366  0.0519  0.2886  1024.9349  0.148037 -439.009331 -439.001499 -439.000555 -439.041457  31.003 -1702.571852 -1713.654915 -1723.730827 -1579.597658
103208  gdb_103209              OCC1(O)C2C3OC1C23       3.23219    1.511920    1.292290   1.4957   66.40 -0.2241  0.0582  0.2823   994.4867  0.135182 -458.877012 -458.869255 -458.868310 -458.909040  30.624 -1631.811427 -1642.053001 -1651.535290 -1515.513301
103209  gdb_103210              CC1(CO)C2C3CC2C13       3.46221    1.285760    1.122540   1.2979   82.83 -0.2618  0.0736  0.3353  1162.4024  0.182277 -387.008097 -386.999686 -386.998742 -387.040777  33.327 -1986.734910 -2000.121559 -2011.976459 -1844.616044
103210  gdb_103211              CC1(CO)C2C3CC2N13       3.34970    1.387610    1.200340   2.6099   78.90 -0.2370  0.0735  0.3105  1097.3265  0.171000 -403.044890 -403.036809 -403.035865 -403.077184  32.264 -1861.218677 -1873.923224 -1885.185128 -1725.234967
103211  gdb_103212              CC1(CO)C2C3CN2C13       3.45182    1.314750    1.136500   1.9453   78.97 -0.2302  0.0671  0.2973  1133.8475  0.170683 -403.040926 -403.032623 -403.031679 -403.073521  32.593 -1858.731231 -1871.296471 -1882.558375 -1722.936401
103212  gdb_103213              CC1(CO)C2C3OC2C13       3.53737    1.281400    1.122730   2.6117   74.42 -0.2290  0.0646  0.2936  1120.6191  0.157727 -422.920404 -422.912160 -422.911216 -422.953011  32.195 -1795.373530 -1807.087241 -1817.756149 -1666.323794
103213  gdb_103214              CCC1(C)C2C3CC2C13       3.33371    1.278080    1.109880   0.1001   89.72 -0.2783  0.0853  0.3636  1220.5105  0.205660 -351.086202 -351.077548 -351.076603 -351.119173  34.636 -2172.079733 -2187.091631 -2200.131895 -2017.028534
103214  gdb_103215              CCC1(C)C2C3CC2N13       3.31881    1.347360    1.166930   1.5104   86.26 -0.2238  0.0816  0.3054  1166.8256  0.193942 -367.121005 -367.112445 -367.111500 -367.153954  33.954 -2045.314757 -2059.496461 -2071.943729 -1896.627127
103215  gdb_103216              CCC1(C)C2C3CN2C13       3.39889    1.299030    1.126750   1.6357   86.28 -0.2263  0.0806  0.3070  1190.6763  0.193931 -367.118627 -367.110072 -367.109127 -367.151524  33.876 -2043.822541 -2058.007382 -2070.454650 -1895.102280
103216  gdb_103217              CCC1(C)C2C3OC2C13       3.41395    1.270900    1.108210   2.0909   81.21 -0.2279  0.0697  0.2976  1179.9547  0.181151 -386.998484 -386.990001 -386.989057 -387.031344  33.506 -1980.702666 -1994.044134 -2005.899034 -1838.696751
103217  gdb_103218              CCC1(O)C2C3CC2C13       3.61328    1.263010    1.120460   1.3892   82.55 -0.2517  0.0701  0.3218  1178.9580  0.181978 -387.017035 -387.008616 -387.007672 -387.049763  33.494 -1992.343585 -2005.725214 -2017.580114 -1850.254840
103218  gdb_103219              CCC1(O)C2C3CN2C13       3.70251    1.285720    1.143520   2.0056   78.85 -0.2395  0.0759  0.3154  1145.4104  0.170809 -403.051663 -403.043572 -403.042628 -403.084106  32.234 -1865.468795 -1878.167067 -1889.428971 -1729.578584
103219  gdb_103220              CCC1(O)C2C3OC2C13       3.70123    1.255850    1.118380   2.7192   74.15 -0.2285  0.0610  0.2895  1138.7825  0.157475 -422.928435 -422.920195 -422.919251 -422.961084  32.343 -1800.413055 -1812.129275 -1822.798183 -1671.389674
103220  gdb_103221              COC1(C)C2C3CC2C13       3.42642    1.373080    1.174050   1.0429   82.88 -0.2437  0.0886  0.3323  1136.3893  0.181617 -387.006480 -386.998031 -386.997087 -387.039280  33.088 -1985.720228 -1999.083032 -2010.937932 -1843.676663
103221  gdb_103222              COC1(C)C2C3CN2C13       3.50701    1.391340    1.189330   1.3709   79.45 -0.2319  0.0768  0.3087  1109.0795  0.169835 -403.036833 -403.028463 -403.027519 -403.069662  32.350 -1856.162837 -1868.686034 -1879.947938 -1720.514844
103222  gdb_103223              COC1(C)C2C3OC2C13       3.52710    1.360410    1.170320   2.3731   74.50 -0.2297  0.0730  0.3028  1098.0100  0.157076 -422.917802 -422.909508 -422.908564 -422.950591  31.968 -1793.740752 -1805.423087 -1816.091995 -1664.805222
103223  gdb_103224              OCC1(O)C2C3CC2C13       3.87836    1.255300    1.126270   2.2469   75.64 -0.2465  0.0609  0.3074  1124.3154  0.159178 -422.940734 -422.932825 -422.931881 -422.972869  31.691 -1808.130788 -1820.054714 -1830.723622 -1678.784868
103224  gdb_103225              OCC1(O)C2C3CN2C13       3.93445    1.278320    1.142550   3.9358   72.28 -0.2256  0.0548  0.2804  1095.8329  0.147255 -438.967207 -438.959380 -438.958436 -438.999303  30.985 -1676.138662 -1687.224864 -1697.300776 -1553.145643
103225  gdb_103226              OCC1(O)C2C3OC2C13       3.97605    1.248810    1.125430   3.5623   67.34 -0.2278  0.0537  0.2814  1083.2660  0.134650 -458.852045 -458.844304 -458.843360 -458.884125  30.551 -1616.144409 -1626.396024 -1635.878940 -1499.878914
103226  gdb_103227              CC1(CO)C2C3CC3C12       3.64373    1.169830    1.074630   1.4163   82.00 -0.2040  0.0672  0.2712  1207.1193  0.181999 -386.999429 -386.990648 -386.989703 -387.032505  34.647 -1981.295662 -1994.450133 -2006.304405 -1839.425289
103227  gdb_103228              CC1(CO)C2C3CC3N12       3.63920    1.226050    1.127580   2.2858   78.29 -0.2226  0.0563  0.2789  1153.8014  0.170780 -403.044341 -403.035928 -403.034984 -403.077090  33.350 -1860.874174 -1873.370389 -1884.632293 -1725.175981
103228  gdb_103229              CC1(CO)C2C3CN3C12       3.62828    1.195850    1.102170   2.6018   78.78 -0.2180  0.0573  0.2753  1170.7179  0.170278 -403.037806 -403.029154 -403.028210 -403.070858  33.676 -1856.773403 -1869.119643 -1880.381547 -1721.265345
103229  gdb_103230              CC1(CO)C2C3NC3C12       3.63118    1.198940    1.099530   2.0888   78.30 -0.2074  0.0634  0.2707  1168.1703  0.170226 -403.041739 -403.033082 -403.032138 -403.074803  33.857 -1859.241396 -1871.584498 -1882.846402 -1723.740868
103230  gdb_103231              CC1(CO)C2C3OC3C12       3.67743    1.211520    1.113000   1.1183   74.11 -0.2319  0.0493  0.2813  1139.8652  0.157494 -422.928181 -422.919616 -422.918672 -422.961215  33.095 -1800.253668 -1811.765948 -1822.434856 -1671.471878
103231  gdb_103232              CCC1(C)C2C3CC3C12       2.43222    1.560230    1.173200   0.2655   88.64 -0.2025  0.0776  0.2801  1174.1415  0.205491 -351.077594 -351.068702 -351.067758 -351.110550  35.913 -2166.678135 -2181.540686 -2194.581578 -2011.617524
103232  gdb_103233              CCC1(C)C2C3CC3N12       2.46685    1.634590    1.212320   1.3382   85.35 -0.2126  0.0645  0.2771  1131.3512  0.193676 -367.118046 -367.109260 -367.108315 -367.150868  35.142 -2043.457958 -2057.497845 -2069.945113 -1894.690634
103233  gdb_103234              CCC1(C)C2C3CN3C12       2.44654    1.592340    1.190320   1.6685   85.21 -0.2153  0.0644  0.2797  1144.0274  0.193877 -367.115169 -367.106414 -367.105470 -367.148068  34.955 -2041.652615 -2055.711954 -2068.159850 -1892.933609
103234  gdb_103235              CCC1(C)C2C3NC3C12       2.46316    1.614110    1.207300   1.7885   85.36 -0.2027  0.0703  0.2730  1134.6896  0.193664 -367.120698 -367.111884 -367.110939 -367.153769  35.193 -2045.122112 -2059.144428 -2071.591697 -1896.511038
103235  gdb_103236              CCC1(C)C2C3OC3C12       2.47089    1.655500    1.230690   1.7754   81.15 -0.2263  0.0558  0.2822  1103.9243  0.180973 -387.007378 -386.998658 -386.997714 -387.040480  34.401 -1986.283731 -1999.476480 -2011.331380 -1844.429674
103236  gdb_103237              CCC1(O)C2C3CC3C12       2.59627    1.496150    1.166590   1.2437   81.68 -0.2056  0.0698  0.2754  1142.2959  0.181254 -387.004141 -386.995320 -386.994376 -387.037613  34.973 -1984.252484 -1997.381855 -2009.236755 -1842.630605
103237  gdb_103238              CCC1(O)C2C3CN3C12       2.60994    1.532660    1.181350   1.5341   78.21 -0.2207  0.0587  0.2794  1111.8174  0.169726 -403.042087 -403.033453 -403.032509 -403.075087  33.991 -1859.459769 -1871.817304 -1883.079208 -1723.919080
103238  gdb_103239              CCC1(O)C2C3NC3C12       2.75125    1.465530    1.165850   1.9889   78.52 -0.2060  0.0647  0.2707  1125.3954  0.169683 -403.047115 -403.038446 -403.037502 -403.080292  34.259 -1862.614884 -1874.950456 -1886.212360 -1727.185265
103239  gdb_103240              CCC1(O)C2C3OC3C12       2.77337    1.487980    1.181530   1.3678   74.37 -0.2281  0.0512  0.2793  1097.8986  0.156996 -422.933283 -422.924738 -422.923794 -422.966291  33.485 -1803.455218 -1814.980049 -1825.648957 -1674.657114
103240  gdb_103241              COC1(C)C2C3CC3C12       2.69459    1.601170    1.234340   1.2108   81.75 -0.2028  0.0720  0.2748  1100.0359  0.181073 -387.001677 -386.992835 -386.991890 -387.034856  34.518 -1982.706302 -1995.822495 -2007.676767 -1840.900563
103241  gdb_103242              COC1(C)C2C3CN3C12       2.75738    1.608410    1.239360   1.4392   78.53 -0.2198  0.0591  0.2789  1077.1762  0.169415 -403.039275 -403.030555 -403.029611 -403.072419  33.577 -1857.695214 -1869.998783 -1881.260687 -1722.244886
103242  gdb_103243              COC1(C)C2C3NC3C12       2.64627    1.690610    1.273940   2.2858   78.63 -0.1982  0.0650  0.2632  1059.8901  0.169258 -403.036109 -403.027440 -403.026495 -403.068942  33.787 -1855.708520 -1868.044092 -1879.305369 -1720.063037
103243  gdb_103244              COC1(C)C2C3OC3C12       2.66838    1.724470    1.296580   2.3912   74.49 -0.2190  0.0514  0.2704  1031.6438  0.156482 -422.922569 -422.913974 -422.913030 -422.955432  33.034 -1796.732087 -1808.225542 -1818.894450 -1667.842993
103244  gdb_103245              OCC1(O)C2C3CC3C12       2.45245    1.661580    1.214280   2.2623   74.14 -0.2127  0.0685  0.2811  1063.3062  0.158152 -422.924321 -422.915813 -422.914869 -422.957185  33.597 -1797.831483 -1809.379531 -1820.048439 -1668.943017
103245  gdb_103246              OCC1(O)C2C3CN3C12       2.59161    1.624010    1.222340   2.6169   71.39 -0.2221  0.0565  0.2787  1042.6951  0.146831 -438.963254 -438.955068 -438.954124 -438.995925  32.222 -1673.658119 -1684.519045 -1694.594957 -1551.025918
103246  gdb_103247              OCC1(O)C2C3NC3C12       3.22700    1.365510    1.122340   2.0989   71.01 -0.2105  0.0629  0.2734  1096.3347  0.146982 -438.971098 -438.962972 -438.962028 -439.003907  32.249 -1678.580300 -1689.478876 -1699.554788 -1556.034695
103247  gdb_103248              OCC1(O)C2C3OC3C12       3.08064    1.419090    1.168680   1.9758   67.24 -0.2313  0.0489  0.2801  1057.6005  0.134536 -458.859001 -458.851116 -458.850172 -458.891211  31.398 -1620.509362 -1630.670615 -1640.153531 -1504.325443
103248  gdb_103249             CC1(CO)C2CC(=O)C12       3.18151    1.103590    1.054070   4.5905   76.82 -0.2366 -0.0080  0.2286  1222.5375  0.157657 -423.011437 -423.002405 -423.001461 -423.045076  34.008 -1852.497557 -1863.716790 -1874.385698 -1724.095410
103249  gdb_103250             CC1(CO)C2CC(=O)N12       3.04590    1.216290    1.138720   3.6460   72.36 -0.2512 -0.0150  0.2362  1144.3316  0.146507 -439.065482 -439.056815 -439.055871 -439.098707  32.762 -1737.807109 -1748.366203 -1758.442115 -1615.522548
103250  gdb_103251               CC1(CO)C2N1CC2=O       3.86318    1.058040    1.035470   1.0949   73.17 -0.2470 -0.0300  0.2170  1204.6009  0.146365 -439.050972 -439.042279 -439.041335 -439.084316  32.797 -1728.701954 -1739.244732 -1749.320644 -1606.492066
103251  gdb_103252             CC1(CO)C2NC(=O)C12       3.92290    1.039970    1.000910   3.1102   72.55 -0.2455  0.0054  0.2509  1223.5577  0.146809 -439.071049 -439.062200 -439.061256 -439.104504  33.182 -1741.300452 -1751.745339 -1761.821251 -1619.160218
103252  gdb_103253             CC1(CO)C2OC(=N)C12       4.04987    1.036070    1.006540   2.0904   74.04 -0.2592  0.0145  0.2737  1228.9720  0.146253 -439.048391 -439.039499 -439.038554 -439.081976  33.177 -1727.082353 -1737.500257 -1747.575542 -1605.023695
103253  gdb_103254             CC1(CO)C2OC(=O)C12       4.09292    1.033640    1.002570   3.7553   68.66 -0.2758 -0.0033  0.2726  1208.8062  0.134256 -458.951930 -458.943220 -458.942276 -458.985397  32.140 -1678.823146 -1688.466704 -1697.949620 -1563.428006
103254  gdb_103255             CCC1(C)C2CC(=O)C12       2.37369    1.388810    1.117930   3.3157   83.34 -0.2367 -0.0084  0.2283  1203.8866  0.181129 -387.090443 -387.081196 -387.080252 -387.124549  35.275 -2038.407766 -2051.269818 -2063.124718 -1897.183728
103255  gdb_103256             CCC1(C)C2CC(=O)N12       2.32054    1.574480    1.195730   3.8037   79.05 -0.2421 -0.0082  0.2339  1128.5129  0.169392 -403.141477 -403.132337 -403.131393 -403.175195  34.532 -1921.827889 -1933.867904 -1945.129808 -1786.737751
103256  gdb_103257               CCC1(C)C2N1CC2=O       2.48261    1.365550    1.117670   2.5530   80.13 -0.2391 -0.0233  0.2159  1188.0438  0.169344 -403.126845 -403.117748 -403.116804 -403.160756  34.477 -1912.646177 -1924.713175 -1935.975079 -1777.677149
103257  gdb_103258             CCC1(C)C2NC(=O)C12       2.62234    1.301860    1.113750   3.9166   79.41 -0.2411  0.0088  0.2500  1194.6233  0.170117 -403.150557 -403.141466 -403.140522 -403.184400  34.495 -1927.525670 -1939.596434 -1950.858338 -1792.513971
103258  gdb_103259             CCC1(C)C2OC(=N)C12       2.70405    1.306220    1.107670   2.8372   81.04 -0.2542  0.0185  0.2727  1199.2922  0.169726 -403.127892 -403.118818 -403.117874 -403.161738  34.425 -1913.303179 -1925.384610 -1936.646514 -1778.293363
103259  gdb_103260             CCC1(C)C2OC(=O)C12       2.74193    1.296990    1.101260   4.3523   75.62 -0.2724  0.0008  0.2731  1182.2874  0.157645 -423.031782 -423.022835 -423.021890 -423.065688  33.441 -1865.264227 -1876.536799 -1887.205080 -1737.029626
103260  gdb_103261             CCC1(O)C2CC(=O)C12       2.50582    1.349000    1.107630   2.4746   76.45 -0.2377 -0.0111  0.2265  1170.8874  0.157289 -423.016182 -423.007231 -423.006286 -423.049812  34.214 -1855.475087 -1866.745149 -1877.413429 -1727.067293
103261  gdb_103262             CCC1(O)C2NC(=O)C12       2.78624    1.268050    1.108840   4.3889   72.30 -0.2401  0.0068  0.2469  1160.1454  0.146283 -439.074814 -439.065984 -439.065040 -439.108276  33.429 -1743.663023 -1754.119833 -1764.195745 -1621.527182
103262  gdb_103263             CCC1(O)C2OC(=N)C12       2.90784    1.259300    1.098580   3.1388   73.80 -0.2504  0.0157  0.2661  1168.8609  0.145855 -439.051372 -439.042563 -439.041618 -439.084869  33.353 -1728.952957 -1739.422945 -1749.498230 -1606.839078
103263  gdb_103264             CCC1(O)C2OC(=O)C12       2.93716    1.257520    1.095680   4.1761   68.53 -0.2663 -0.0022  0.2641  1148.9787  0.133772 -458.955380 -458.946711 -458.945767 -458.988824  32.360 -1680.988052 -1690.657338 -1700.140254 -1565.578479
103264  gdb_103265             COC1(C)C2CC(=O)C12       2.53866    1.468730    1.202680   3.1738   76.43 -0.2369 -0.0077  0.2292  1113.8239  0.156990 -423.009691 -423.000642 -422.999698 -423.043405  33.775 -1851.401926 -1862.610492 -1873.279400 -1723.046843
103265  gdb_103266             COC1(C)C2NC(=O)C12       2.74135    1.403160    1.203610   4.7842   72.75 -0.2408  0.0092  0.2500  1102.5208  0.146101 -439.066026 -439.057229 -439.056285 -439.099336  32.852 -1738.148474 -1748.625992 -1758.701904 -1615.917251
103266  gdb_103267             COC1(C)C2OC(=N)C12       2.77898    1.429070    1.206390   3.5448   74.16 -0.2509  0.0188  0.2697  1100.4993  0.145558 -439.041810 -439.032989 -439.032045 -439.075156  32.872 -1722.952716 -1733.415174 -1743.491086 -1600.744084
103267  gdb_103268             COC1(C)C2OC(=O)C12       2.78854    1.437790    1.210070   4.8245   68.80 -0.2651  0.0010  0.2660  1077.7592  0.133530 -458.945986 -458.937321 -458.936376 -458.979274  31.851 -1675.093232 -1684.765029 -1694.247317 -1559.585768
103268  gdb_103269             OCC1(O)C2CC(=O)C12       2.67463    1.321990    1.109530   1.4836   69.61 -0.2415 -0.0166  0.2249  1122.8682  0.134696 -458.940449 -458.932101 -458.931156 -458.973387  32.199 -1671.618715 -1681.489432 -1690.971720 -1555.891623
103269  gdb_103270             OCC1(O)C2NC(=O)C12       2.99210    1.249310    1.112590   3.8319   65.57 -0.2373  0.0078  0.2451  1109.0881  0.123446 -474.998090 -474.989766 -474.988822 -475.030958  31.638 -1559.184790 -1568.181387 -1577.071307 -1449.791146
103270  gdb_103271             OCC1(O)C2OC(=N)C12       3.12507    1.231800    1.099100   2.5113   66.65 -0.2489  0.0129  0.2618  1120.0917  0.123170 -474.975376 -474.967153 -474.966208 -475.008203  31.427 -1544.931551 -1553.991526 -1562.880818 -1435.512179
103271  gdb_103272             OCC1(O)C2OC(=O)C12       3.15773    1.230140    1.095770   3.1292   61.53 -0.2632 -0.0053  0.2579  1100.1992  0.111172 -494.879461 -494.871410 -494.870466 -494.912200  30.367 -1497.014963 -1505.294317 -1513.591241 -1394.277935
103272  gdb_103273              CC1(CO)C2C(O)CN12       3.40493    1.128860    1.047040   3.2206   75.15 -0.2385  0.0527  0.2912  1217.2685  0.170344 -440.228149 -440.218980 -440.218036 -440.261736  35.029 -1839.539496 -1851.560686 -1862.822590 -1704.111131
103273  gdb_103274              CC1(CO)C2CC(O)C12       3.31671    1.082970    1.004170   1.8166   78.73 -0.2520  0.0659  0.3179  1271.0535  0.181560 -424.186160 -424.176673 -424.175729 -424.220035  36.264 -1961.795192 -1974.506014 -1986.360914 -1820.170176
103274  gdb_103275                CC1CC2C1C2(C)CO       3.64798    0.969230    0.939820   1.3528   86.57 -0.2475  0.0755  0.3230  1397.6110  0.204735 -388.261539 -388.251731 -388.250787 -388.295653  37.567 -2145.429426 -2159.716551 -2172.757443 -1990.839446
103275  gdb_103276                CC1CC2C1C2(O)CO       4.00668    0.977040    0.957660   2.0139   79.45 -0.2374  0.0631  0.3005  1344.2734  0.181459 -424.192281 -424.182912 -424.181968 -424.225974  36.042 -1965.636174 -1978.421043 -1990.275943 -1823.896952
103276  gdb_103277                CC1CC2N1C2(C)CO       2.94310    1.140920    1.034130   2.4501   82.53 -0.2340  0.0847  0.3187  1291.3612  0.193529 -404.308287 -404.298816 -404.297872 -404.342160  36.387 -2026.160045 -2039.769460 -2052.217356 -1877.796210
103277  gdb_103278                CC1CN2C1C2(C)CO       3.64073    1.013070    0.976300   2.5946   82.42 -0.2323  0.0847  0.3170  1343.2980  0.193557 -404.304956 -404.295471 -404.294527 -404.338867  36.326 -2024.069813 -2037.670443 -2050.118339 -1875.729823
103278  gdb_103279                CC1OC2C1C2(C)CO       3.83907    0.987580    0.942290   2.1220   79.07 -0.2325  0.0672  0.2997  1350.0303  0.180498 -424.182688 -424.173046 -424.172102 -424.216851  36.199 -1959.616481 -1972.230039 -1984.084939 -1818.172187
103279  gdb_103280                CC1OC2C1C2(O)CO       4.27293    1.000440    0.963840   2.2192   71.57 -0.2412  0.0594  0.3006  1290.2284  0.157795 -460.113276 -460.104370 -460.103426 -460.146617  34.064 -1779.726593 -1791.024265 -1801.693173 -1650.881425
103280  gdb_103281              CCC1(C)C2C(O)CN12       2.18667    1.588530    1.150670   1.7695   82.27 -0.2273  0.0577  0.2850  1177.9623  0.193263 -404.303298 -404.293713 -404.292769 -404.337304  36.775 -2023.029403 -2036.567282 -2049.015178 -1874.749026
103281  gdb_103282              CCC1(C)C2CC(C)C12       2.33644    1.255250    1.095790   0.1834   93.00 -0.2439  0.0863  0.3302  1322.3384  0.228517 -352.335270 -352.325276 -352.324332 -352.369587  38.850 -2328.029525 -2343.977666 -2358.204550 -2160.451991
103282  gdb_103283              CCC1(C)C2CC(O)C12       2.29416    1.340570    1.153290   1.4240   85.66 -0.2465  0.0718  0.3183  1237.2282  0.204966 -388.264374 -388.254690 -388.253746 -388.298294  37.569 -2147.208414 -2161.573350 -2174.614242 -1992.496697
103283  gdb_103284              CCC1(C)C2OC(C)C12       2.47678    1.284880    1.091300   1.5105   86.01 -0.2275  0.0848  0.3123  1276.6301  0.204255 -388.256348 -388.246592 -388.245648 -388.290468  37.411 -2142.172026 -2156.491782 -2169.532674 -1987.585812
103284  gdb_103285              CCC1(O)C2CC(C)C12       2.44466    1.245790    1.099160   1.2971   85.69 -0.2398  0.0709  0.3107  1278.7117  0.204533 -388.261398 -388.251640 -388.250696 -388.295442  37.852 -2145.340947 -2159.659447 -2172.700339 -1990.707042
103285  gdb_103286              CCC1(O)C2CC(O)C12       2.40107    1.324420    1.150600   2.3104   78.41 -0.2403  0.0637  0.3039  1197.6693  0.180947 -424.189772 -424.180283 -424.179339 -424.223615  36.587 -1964.061754 -1976.771322 -1988.626222 -1822.416658
103286  gdb_103287              CCC1(O)C2OC(C)C12       2.58694    1.277460    1.099580   0.3959   78.66 -0.2242  0.0663  0.2905  1230.7889  0.180441 -424.181380 -424.171926 -424.170981 -424.215160  36.275 -1958.795699 -1971.527229 -1983.381501 -1817.111069
103287  gdb_103288              COC1(C)C2CC(C)C12       2.36811    1.412510    1.220010   1.1889   85.87 -0.2381  0.0887  0.3267  1201.8841  0.204332 -388.257493 -388.247749 -388.246805 -388.291370  37.306 -2142.890524 -2157.217810 -2170.258702 -1988.151825
103288  gdb_103289              COC1(C)C2CC(O)C12       2.37658    1.491370    1.265170   2.9086   78.15 -0.2461  0.0813  0.3273  1127.2579  0.181531 -424.189120 -424.179938 -424.178994 -424.222487  35.443 -1963.652619 -1976.554831 -1988.409731 -1821.708828
103289  gdb_103290              COC1(C)C2OC(C)C12       2.41448    1.505880    1.257300   1.3755   78.72 -0.2257  0.0799  0.3056  1136.3506  0.180033 -424.175820 -424.166269 -424.165325 -424.209633  35.892 -1955.306749 -1967.977411 -1979.832311 -1813.642827
103290  gdb_103291              OCC1(O)C2CC(O)C12       2.23080    1.687900    1.197200   3.2231   71.00 -0.2417  0.0575  0.2992  1075.9266  0.158712 -460.117124 -460.108365 -460.107421 -460.150133  34.310 -1782.141248 -1793.531164 -1804.200072 -1653.087747
103291  gdb_103292              CC1(CO)C2CC1(C)O2       2.48724    1.313500    1.294710   1.5619   78.48 -0.2335  0.0678  0.3013  1147.8587  0.180363 -424.159149 -424.149672 -424.148728 -424.192879  36.384 -1944.845546 -1957.562644 -1969.417544 -1803.129541
103292  gdb_103293              CC1(CO)C2CC1(O)C2       2.28478    1.537370    1.386010   2.8945   78.29 -0.2511  0.0657  0.3167  1079.3111  0.182337 -424.167174 -424.158226 -424.157282 -424.200178  35.573 -1949.881306 -1962.930356 -1974.785256 -1807.709729
103293  gdb_103294              CC1(CO)N2CC1(O)C2       2.51227    1.382570    1.328940   3.0942   75.02 -0.2510  0.0596  0.3107  1093.6651  0.170581 -440.194430 -440.185450 -440.184506 -440.227749  34.868 -1818.380520 -1830.520309 -1841.782213 -1682.783983
103294  gdb_103295              CC12CC(C1)C2(C)CO       2.42338    1.301110    1.272270   1.5020   85.76 -0.2560  0.0705  0.3265  1189.0483  0.205068 -388.237306 -388.227706 -388.226762 -388.271220  37.329 -2130.223000 -2144.640647 -2157.681539 -1975.507519
103295  gdb_103296              CC12CC(C1)C2(O)CO       2.58409    1.326010    1.279670   2.3035   79.16 -0.2459  0.0603  0.3062  1140.6818  0.181951 -424.173991 -424.164953 -424.164009 -424.207159  35.642 -1954.159035 -1967.151609 -1979.006509 -1812.090370
103296  gdb_103297              CC12CC(O1)C2(O)CO       2.71943    1.309710    1.269710   1.7518   71.32 -0.2496  0.0745  0.3241  1108.7659  0.157609 -460.095913 -460.087161 -460.086216 -460.128982  34.128 -1768.831154 -1780.225463 -1790.893743 -1639.815304
103297  gdb_103298              CC12CN(C1)C2(C)CO       2.47498    1.362350    1.313910   2.8394   82.06 -0.2340  0.0698  0.3038  1144.7690  0.193887 -404.264754 -404.255461 -404.254517 -404.298395  36.135 -1998.842696 -2012.563808 -2025.011704 -1850.333278
103298  gdb_103299              CCC1(C)C2CC1(C)C2       2.33040    1.323740    1.286650   0.2480   92.94 -0.2724  0.0857  0.3581  1232.5209  0.228365 -352.314753 -352.304951 -352.304007 -352.348726  38.614 -2315.154922 -2331.223545 -2345.450429 -2147.361526
103299  gdb_103300              CCC1(C)C2CC1(C)O2       2.49436    1.314280    1.255550   1.8453   85.55 -0.2295  0.0842  0.3137  1203.1756  0.203618 -388.236466 -388.226720 -388.225776 -388.270582  37.662 -2129.695893 -2144.021923 -2157.062815 -1975.107168
103300  gdb_103301              CCC1(C)C2CC1(O)C2       2.20332    1.504180    1.363370   1.1957   85.55 -0.2554  0.0778  0.3332  1141.0366  0.205058 -388.242452 -388.232941 -388.231996 -388.276198  37.368 -2133.452161 -2147.925656 -2160.965921 -1978.631258
103301  gdb_103302              CCC1(C)N2CC1(O)C2       2.46937    1.344010    1.317210   1.4580   82.13 -0.2372  0.0710  0.3082  1155.6451  0.193420 -404.271258 -404.261810 -404.260866 -404.305127  36.545 -2002.924014 -2016.547862 -2028.995758 -1854.557669
103302  gdb_103303              CCC1(O)C2CC1(C)C2       2.49248    1.313690    1.276700   1.2598   86.08 -0.2536  0.0699  0.3236  1196.6435  0.204570 -388.249759 -388.240114 -388.239170 -388.283795  37.553 -2138.037370 -2152.426779 -2165.467671 -1983.398444
103303  gdb_103304              CCC1(O)C2CC1(C)O2       2.65228    1.307240    1.265280   1.7555   78.58 -0.2477  0.0834  0.3311  1162.2794  0.180543 -424.173662 -424.164453 -424.163508 -424.207272  35.816 -1953.952584 -1966.837854 -1978.692127 -1812.161278
103304  gdb_103305              CCC1(O)C2CC1(O)C2       2.33074    1.500090    1.367880   1.8182   78.33 -0.2486  0.0659  0.3146  1098.1278  0.181533 -424.178817 -424.169733 -424.168789 -424.211922  36.055 -1957.187393 -1970.151102 -1982.006002 -1815.079195
103305  gdb_103306              COC1(C)C2CC1(C)C2       2.39055    1.406730    1.373520   0.8350   86.25 -0.2469  0.0896  0.3365  1153.7984  0.204099 -388.239381 -388.229641 -388.228697 -388.273702  37.189 -2131.525081 -2145.854877 -2158.895769 -1977.064996
103306  gdb_103307              COC1(C)C2CC1(C)O2       2.54161    1.395030    1.341730   1.5139   79.04 -0.2289  0.0826  0.3115  1125.0476  0.179431 -424.158654 -424.149071 -424.148127 -424.192675  36.194 -1944.534929 -1957.185511 -1969.040411 -1803.001529
103307  gdb_103308              COC1(C)C2CC1(O)C2       2.45403    1.420650    1.376390   1.6927   78.57 -0.2491  0.0828  0.3319  1106.2653  0.180792 -424.167306 -424.157891 -424.156946 -424.201466  35.849 -1949.964137 -1962.720140 -1974.574413 -1808.517961
103308  gdb_103309              OCC1(O)C2CC1(O)C2       2.40427    1.528510    1.374010   0.8206   70.97 -0.2383  0.0550  0.2933  1042.4414  0.159170 -460.103691 -460.095199 -460.094255 -460.136462  33.831 -1773.711919 -1785.269380 -1795.938288 -1644.509071
103309  gdb_103310               CC1(CO)C2CC1C2=O       2.44041    1.554960    1.138450   2.4155   75.56 -0.2439  0.0081  0.2520  1110.9288  0.158298 -422.983215 -422.974496 -422.973551 -423.016376  33.448 -1834.787998 -1846.203642 -1856.871922 -1706.085902
103310  gdb_103311               CC1(CO)C2NC1C2=O       2.22642    1.921730    1.196410   2.7005   73.00 -0.2436  0.0120  0.2556  1043.9538  0.146732 -439.019790 -439.011250 -439.010306 -439.052673  32.658 -1709.134968 -1719.773756 -1729.849668 -1586.635799
103311  gdb_103312               CC1(CO)C2OC1C2=O       2.22007    1.931400    1.192300   3.6210   68.79 -0.2531 -0.0039  0.2492  1031.9979  0.133437 -458.892116 -458.883572 -458.882628 -458.925006  32.370 -1641.289323 -1651.037047 -1660.519963 -1525.532110
103312  gdb_103313               CCC1(C)C2CC1C2=O       3.09008    1.276410    1.102580   3.1631   82.73 -0.2370  0.0151  0.2521  1191.2173  0.181678 -387.060565 -387.051599 -387.050655 -387.094064  34.710 -2019.659052 -2032.697434 -2044.552334 -1878.054116
103313  gdb_103314               CCC1(C)C2NC1C2=O       3.24050    1.247960    1.083210   2.0394   80.05 -0.2460  0.0056  0.2515  1187.8431  0.169996 -403.098619 -403.089678 -403.088734 -403.132155  34.066 -1894.934108 -1907.098997 -1918.360901 -1759.729764
103314  gdb_103315               CCC1(C)C2OC1C2=O       3.25500    1.252120    1.081250   3.1447   75.83 -0.2555 -0.0086  0.2469  1174.3766  0.156745 -422.971928 -422.962995 -422.962050 -423.005396  33.742 -1827.705304 -1838.986661 -1849.654941 -1699.195853
103315  gdb_103316               CCC1(O)C2CC1C2=O       3.26919    1.285250    1.116800   4.1010   75.88 -0.2367  0.0182  0.2549  1147.9189  0.157836 -422.992216 -422.983531 -422.982587 -423.025284  33.600 -1840.436206 -1851.873185 -1862.542093 -1711.675752
103316  gdb_103317               CCC1(O)C2NC1C2=O       3.38971    1.260430    1.102150   3.1633   73.04 -0.2455  0.0059  0.2514  1142.4404  0.146288 -439.027991 -439.019323 -439.018379 -439.061156  32.937 -1714.281169 -1724.839636 -1734.915548 -1591.958958
103317  gdb_103318               CCC1(O)C2OC1C2=O       3.39584    1.264500    1.100010   3.9751   68.99 -0.2553 -0.0104  0.2449  1129.3115  0.132967 -458.900533 -458.891849 -458.890905 -458.933756  32.602 -1646.571066 -1656.230939 -1665.713855 -1531.022814
103318  gdb_103319               COC1(C)C2CC1C2=O       3.25689    1.345350    1.146190   2.9671   75.96 -0.2392  0.0090  0.2482  1116.5345  0.157477 -422.981498 -422.972734 -422.971790 -423.014787  33.228 -1833.710565 -1845.097971 -1855.766879 -1705.088790
103319  gdb_103320               COC1(C)C2NC1C2=O       3.15632    1.427950    1.129990   1.7377   73.41 -0.2425 -0.0016  0.2409  1093.3515  0.145905 -439.009618 -439.000947 -439.000003 -439.043129  32.621 -1702.751947 -1713.308530 -1723.384443 -1580.646853
103320  gdb_103321               COC1(C)C2OC1C2=O       3.35167    1.334180    1.138190   3.2644   69.10 -0.2571 -0.0152  0.2419  1094.1767  0.132412 -458.883600 -458.874789 -458.873845 -458.917367  32.282 -1635.945456 -1645.525636 -1655.008552 -1520.738569
103321  gdb_103322               OCC1(O)C2CC1C2=O       3.33145    1.301540    1.121060   2.8774   68.75 -0.2455  0.0097  0.2552  1091.9199  0.135083 -458.914398 -458.906279 -458.905334 -458.946863  31.676 -1655.271478 -1665.285894 -1674.768183 -1539.247574
103322  gdb_103323               OCC1(O)C2NC1C2=O       3.51552    1.261610    1.097710   3.1213   65.96 -0.2510  0.0001  0.2511  1090.8063  0.123757 -474.952317 -474.944287 -474.943343 -474.984809  30.891 -1530.461821 -1539.642905 -1548.532825 -1420.832233
103323  gdb_103324               OCC1(O)C2OC1C2=O       3.50868    1.280860    1.108830   4.7715   62.05 -0.2569 -0.0118  0.2451  1070.7608  0.110127 -494.823990 -494.815803 -494.814858 -494.856690  30.792 -1462.206412 -1470.400424 -1478.696721 -1359.444910
103324  gdb_103325                CC1(CO)C2CC1C2O       2.17118    1.704010    1.155280   0.8476   79.11 -0.2441  0.0765  0.3207  1131.2419  0.181854 -424.153418 -424.144118 -424.143174 -424.187266  35.735 -1941.249292 -1954.077459 -1965.932359 -1799.607333
103325  gdb_103326                CC1(CO)C2NC1C2O       2.12568    1.898350    1.208730   3.5395   75.41 -0.2429  0.0538  0.2967  1073.2814  0.170941 -440.195616 -440.186943 -440.185999 -440.228335  34.268 -1819.124746 -1831.457180 -1842.719084 -1683.151703
103326  gdb_103327                CC1(CO)C2OC1C2O       2.13567    1.902110    1.206580   2.8320   71.13 -0.2429  0.0459  0.2888  1058.4070  0.157802 -460.074516 -460.065793 -460.064849 -460.107360  33.969 -1755.404344 -1766.816850 -1777.485758 -1626.247304
103327  gdb_103328                CC1C2CC1C2(C)CO       3.28066    1.146020    1.015370   1.2288   86.74 -0.2608  0.0742  0.3350  1295.6758  0.205294 -388.226961 -388.217388 -388.216444 -388.260985  37.020 -2123.731419 -2138.166009 -2151.206901 -1969.084964
103328  gdb_103329                CC1C2CC1C2(O)CO       3.63028    1.132700    1.014730   2.1663   79.54 -0.2471  0.0604  0.3074  1256.5487  0.182337 -424.164948 -424.156034 -424.155090 -424.198025  35.281 -1948.484471 -1961.554856 -1973.409756 -1806.358703
103329  gdb_103330                CC1C2NC1C2(O)CO       3.02672    1.313010    1.037290   3.3016   76.47 -0.2191  0.0578  0.2769  1199.3629  0.169989 -440.197486 -440.188259 -440.187315 -440.231127  35.258 -1820.298187 -1832.282982 -1843.544886 -1684.903708
103330  gdb_103331                CC1C2OC1C2(C)CO       3.40732    1.151500    1.014410   1.5885   79.00 -0.2378  0.0688  0.3067  1260.7865  0.180699 -424.150640 -424.141280 -424.140336 -424.184306  35.930 -1939.506072 -1952.296588 -1964.151488 -1797.749907
103331  gdb_103332                CC1C2OC1C2(O)CO       3.77886    1.146400    1.023060   1.8420   72.21 -0.2354  0.0561  0.2915  1216.2670  0.157455 -460.085465 -460.076629 -460.075684 -460.118523  34.216 -1762.274940 -1773.616538 -1784.284818 -1633.252187
103332  gdb_103333                CCC1(C)C2CC1C2C       2.72457    1.310140    1.069140   0.1009   93.14 -0.2744  0.0915  0.3659  1287.0773  0.229076 -352.297241 -352.287570 -352.286625 -352.331313  38.017 -2304.165985 -2320.316811 -2334.543068 -2136.434712
103333  gdb_103334                CCC1(C)C2CC1C2O       2.76199    1.334430    1.085820   1.6262   85.46 -0.2504  0.0780  0.3284  1225.3729  0.205632 -388.229473 -388.220152 -388.219208 -388.263074  36.794 -2125.307722 -2139.900444 -2152.941336 -1970.395830
103334  gdb_103335                CCC1(C)C2OC1C2C       2.73553    1.313100    1.061980   1.8877   85.78 -0.2338  0.0764  0.3101  1262.0730  0.204006 -388.217672 -388.207925 -388.206981 -388.252115  37.188 -2117.902488 -2132.227891 -2145.268783 -1963.518959
103335  gdb_103336                CCC1(C)C2OC1C2O       2.84006    1.323330    1.073970   1.6047   78.94 -0.2411  0.0599  0.3010  1204.9534  0.180430 -424.150248 -424.140784 -424.139840 -424.184403  36.021 -1939.260089 -1951.985344 -1963.840244 -1797.810775
103336  gdb_103337                CCC1(O)C2CC1C2C       2.78594    1.339370    1.090250   1.3691   86.62 -0.2513  0.0733  0.3246  1239.1874  0.205081 -388.237863 -388.228449 -388.227505 -388.271524  37.035 -2130.572523 -2145.106886 -2158.147778 -1975.698281
103337  gdb_103338                CCC1(O)C2CC1C2O       2.80899    1.386430    1.117570   2.9062   78.60 -0.2401  0.0608  0.3009  1169.5868  0.182489 -424.175157 -424.166529 -424.165585 -424.207959  34.853 -1954.890710 -1968.140563 -1979.995463 -1812.592377
103338  gdb_103339                CCC1(O)C2CC1N2C       3.47797    1.177020    1.051690   2.1264   83.48 -0.2270  0.0933  0.3203  1261.0943  0.193410 -404.274724 -404.265688 -404.264743 -404.308119  35.685 -2005.098960 -2018.981342 -2031.428611 -1856.435176
103339  gdb_103340                CCC1(O)C2NC1C2O       2.84792    1.382000    1.109620   1.9536   75.40 -0.2404  0.0525  0.2929  1157.5828  0.170759 -440.212148 -440.203522 -440.202578 -440.245072  34.269 -1829.498724 -1841.860652 -1853.122556 -1693.654321
103340  gdb_103341                CCC1(O)C2OC1C2C       2.84563    1.336580    1.082620   1.7290   79.28 -0.2352  0.0592  0.2944  1212.5860  0.180176 -424.155605 -424.146152 -424.145208 -424.189481  36.144 -1942.621654 -1955.353812 -1967.208712 -1800.997266
103341  gdb_103342                CCC1(O)C2OC1C2O       2.87426    1.380680    1.106930   3.0273   71.41 -0.2439  0.0434  0.2873  1144.1721  0.157589 -460.089899 -460.081264 -460.080320 -460.122847  33.924 -1765.057315 -1776.525042 -1787.193950 -1635.965536
103342  gdb_103343                CN1C2CC1C2(C)CO       2.82114    1.340630    1.087770   1.8719   83.19 -0.2003  0.0618  0.2621  1202.3960  0.192958 -404.242383 -404.232897 -404.231953 -404.276453  36.402 -1984.804692 -1998.404694 -2010.852590 -1836.564476
103343  gdb_103344                CN1C2CC1C2(O)CO       2.92919    1.371410    1.097710   3.1518   76.86 -0.1963  0.0538  0.2500  1157.9629  0.169701 -440.184670 -440.175658 -440.174713 -440.218171  34.860 -1812.256032 -1824.375741 -1835.637017 -1676.773701
103344  gdb_103345                COC1(C)C2CC1C2C       2.78444    1.396520    1.120720   1.1177   86.23 -0.2455  0.0934  0.3389  1207.5992  0.204773 -388.222855 -388.213316 -388.212372 -388.256894  36.593 -2121.154868 -2135.610792 -2148.651684 -1966.517825
103345  gdb_103346                COC1(C)C2CC1C2O       2.88268    1.412980    1.133280   2.1205   79.26 -0.2455  0.0758  0.3213  1150.7127  0.180994 -424.156602 -424.147320 -424.146376 -424.190553  35.503 -1943.247281 -1956.086743 -1967.941643 -1801.669955
103346  gdb_103347                COC1(C)C2CC1N2C       3.39904    1.245230    1.079020   0.9946   83.83 -0.2099  0.0941  0.3040  1228.3529  0.192153 -404.257516 -404.248032 -404.247088 -404.291486  36.215 -1994.300786 -2007.902043 -2020.349939 -1845.997819
103347  gdb_103348                COC1(C)C2NC1C2O       2.88712    1.434630    1.153150   2.2760   76.13 -0.2378  0.0656  0.3034  1123.8197  0.169261 -440.187571 -440.178404 -440.177460 -440.221079  34.843 -1814.076436 -1826.098881 -1837.360785 -1678.598498
103348  gdb_103349                COC1(C)C2OC1C2C       2.93660    1.428700    1.100290   1.5250   79.51 -0.2344  0.0708  0.3053  1174.8878  0.179855 -424.133638 -424.124062 -424.123118 -424.168319  35.731 -1928.837164 -1941.492138 -1953.347038 -1787.717920
103349  gdb_103350                COC1(C)C2OC1C2O       2.91303    1.434430    1.151170   1.8752   71.99 -0.2398  0.0554  0.2952  1110.8608  0.156192 -460.066218 -460.057007 -460.056063 -460.099980  34.490 -1750.197275 -1761.303556 -1771.972464 -1621.616288
103350  gdb_103351                OCC1(O)C2CC1C2O       2.84010    1.409060    1.121680   2.0244   71.41 -0.2487  0.0486  0.2972  1114.0282  0.159538 -460.097267 -460.089111 -460.088167 -460.129621  33.084 -1769.680802 -1781.449105 -1792.118013 -1640.216282
103351  gdb_103352                OCC1(O)C2NC1C2O       2.89249    1.408020    1.112250   1.9359   68.09 -0.2434  0.0502  0.2937  1100.5353  0.148229 -476.138170 -476.130158 -476.129214 -476.170430  32.207 -1646.743631 -1657.713116 -1667.789028 -1523.597500
103352  gdb_103353                OCC1(O)C2OC1C2O       2.92311    1.418150    1.117280   3.6942   64.38 -0.2446  0.0446  0.2892  1083.0092  0.134737 -496.014565 -496.006399 -496.005455 -496.047005  32.122 -1581.451319 -1591.435615 -1600.918531 -1465.155704
103353  gdb_103354               CC1(CO)C2CC1C=C2       2.60255    1.592090    1.292980   1.4052   81.95 -0.2246  0.0072  0.2319  1071.2199  0.183131 -387.045615 -387.037195 -387.036251 -387.078222  33.917 -2010.277792 -2023.658794 -2035.513694 -1868.113118
103354  gdb_103355               CC1(CO)C2OC1C=C2       2.67792    1.614910    1.303650   2.8910   74.62 -0.2317 -0.0013  0.2304  1032.1727  0.158510 -422.965264 -422.956933 -422.955988 -422.997979  32.687 -1823.523584 -1835.182701 -1845.850981 -1694.541619
103355  gdb_103356               CCC1(C)C2CC1C=C2       2.91229    1.409340    1.253300   0.2267   89.29 -0.2204  0.0159  0.2363  1145.6253  0.206340 -351.122063 -351.113325 -351.112381 -351.155305  35.246 -2194.582833 -2209.542020 -2222.582912 -2039.701689
103356  gdb_103357               CCC1(C)C2OC1C=C2       3.04963    1.409540    1.247370   1.7495   81.70 -0.2314 -0.0005  0.2308  1114.5382  0.181918 -387.043917 -387.035386 -387.034441 -387.076667  34.012 -2009.212282 -2022.523630 -2034.377903 -1867.137342
103357  gdb_103358               CCC1(O)C2CC1C=C2       3.09543    1.414070    1.274900   1.4491   82.33 -0.2185  0.0209  0.2393  1100.5741  0.182524 -387.054472 -387.046027 -387.045083 -387.086991  34.145 -2015.835639 -2029.200954 -2041.055854 -1873.615745
103358  gdb_103359               CCC1(O)C2NC1C=C2       3.15101    1.418800    1.274820   0.8527   78.82 -0.2112  0.0092  0.2203  1083.4053  0.171122 -403.096220 -403.087769 -403.086825 -403.128941  33.487 -1893.428714 -1905.901083 -1917.162987 -1757.712950
103359  gdb_103360               CCC1(O)C2OC1C=C2       3.18745    1.423400    1.274910   1.9811   74.91 -0.2323  0.0046  0.2369  1067.9120  0.157996 -422.975491 -422.967066 -422.966122 -423.008234  32.977 -1829.941118 -1841.541250 -1852.210158 -1700.976724
103360  gdb_103361               COC1(C)C2CC1C=C2       3.05244    1.494340    1.309780   1.0435   82.83 -0.2191  0.0137  0.2328  1072.9766  0.182285 -387.044987 -387.036515 -387.035571 -387.077633  33.757 -2009.883717 -2023.232088 -2035.086988 -1867.743515
103361  gdb_103362               COC1(C)C2NC1C=C2       2.84978    1.656630    1.322100   1.3217   80.10 -0.2172  0.0039  0.2211  1034.7339  0.170851 -403.081735 -403.073365 -403.072421 -403.114496  33.087 -1884.339246 -1896.862443 -1908.124347 -1748.648582
103362  gdb_103363               COC1(C)C2OC1C=C2       3.13945    1.508440    1.315610   2.5803   75.36 -0.2314 -0.0022  0.2292  1039.0362  0.157635 -422.959420 -422.951022 -422.950078 -422.992262  32.544 -1819.856421 -1831.473495 -1842.142403 -1690.954150
103363  gdb_103364               OCC1(O)C2CC1C=C2       3.18495    1.429330    1.285170   2.4380   74.94 -0.2392 -0.0032  0.2361  1043.4276  0.160275 -422.984805 -422.977091 -422.976147 -423.016622  31.848 -1835.785737 -1847.832027 -1858.500935 -1706.240269
103364  gdb_103365               OCC1(O)C2NC1C=C2       3.30261    1.427810    1.278720   1.2648   71.74 -0.2131  0.0076  0.2206  1029.2700  0.148476 -439.021312 -439.013465 -439.012521 -439.053341  31.515 -1710.090037 -1721.163688 -1731.239600 -1587.054975
103365  gdb_103366               OCC1(O)C2OC1C=C2       3.33706    1.433490    1.281410   2.1807   67.82 -0.2344  0.0024  0.2368  1012.8919  0.135378 -458.900115 -458.892315 -458.891371 -458.932135  30.991 -1646.308767 -1656.523359 -1666.006275 -1530.005621
103366  gdb_103367                CC1(CO)C2CC1CC2       2.49390    1.529620    1.259960   1.5302   84.14 -0.2568  0.0623  0.3192  1125.2289  0.207733 -388.274430 -388.265793 -388.264849 -388.307212  34.961 -2153.518644 -2168.540582 -2181.581474 -1998.092822
103367  gdb_103368                CC1(CO)C2CC1OC2       2.57542    1.571020    1.278770   1.5996   77.18 -0.2405  0.0681  0.3086  1077.8438  0.183455 -424.192984 -424.184487 -424.183543 -424.225960  33.588 -1966.077313 -1979.409370 -1991.264270 -1823.888166
103368  gdb_103369                CC1(CO)C2CCC1O2       2.95447    1.368090    1.229200   1.3252   77.02 -0.2454  0.0676  0.3130  1115.6683  0.183259 -424.201552 -424.193020 -424.192076 -424.234263  33.774 -1971.453810 -1984.763904 -1996.618804 -1829.098374
103369  gdb_103370                CCC1(C)C2CC1CC2       2.79003    1.350540    1.218030   0.0879   91.58 -0.2733  0.0819  0.3552  1206.2834  0.230870 -352.351750 -352.342732 -352.341788 -352.385606  36.299 -2338.370873 -2354.931463 -2369.158347 -2170.504058
103370  gdb_103371                CCC1(C)C2CC1OC2       2.85461    1.392050    1.242610   1.6525   84.41 -0.2339  0.0838  0.3177  1152.5160  0.206828 -388.270449 -388.261786 -388.260841 -388.303312  34.814 -2151.020531 -2166.026154 -2179.066418 -1995.645537
103371  gdb_103372                CCC1(C)C2CCC1O2       2.50113    1.530040    1.249340   1.7106   84.01 -0.2417  0.0799  0.3217  1143.2919  0.206669 -388.277897 -388.269143 -388.268198 -388.310972  34.995 -2155.694218 -2170.642737 -2183.683002 -2000.452256
103372  gdb_103373                CCC1(O)C2CC1CC2       2.93904    1.368070    1.247710   1.3241   84.65 -0.2530  0.0701  0.3232  1155.0772  0.207265 -388.288154 -388.279521 -388.278577 -388.320816  35.140 -2162.130578 -2177.155026 -2190.195918 -2006.629455
103373  gdb_103374                CCC1(O)C2CC1OC2       3.04172    1.394910    1.263470   1.5174   77.24 -0.2406  0.0789  0.3195  1106.8352  0.183558 -424.207870 -424.199663 -424.198719 -424.240331  33.200 -1975.418412 -1988.932446 -2000.787346 -1832.906098
103374  gdb_103375                CCC1(O)C2CCC1O2       2.64506    1.512000    1.264240   1.5607   76.77 -0.2482  0.0786  0.3268  1100.9515  0.183331 -424.209854 -424.201533 -424.200589 -424.242467  33.455 -1976.663390 -1990.105888 -2001.960788 -1834.246458
103375  gdb_103376                COC1(C)C2CC1CC2       2.89811    1.435360    1.277950   1.0347   84.84 -0.2434  0.0833  0.3266  1129.9682  0.206835 -388.272718 -388.264009 -388.263065 -388.305613  34.823 -2152.444349 -2167.421106 -2180.461998 -1997.089436
103376  gdb_103377                COC1(C)C2CC1OC2       2.97166    1.472190    1.296760   0.8927   77.74 -0.2293  0.0861  0.3153  1080.9899  0.182380 -424.189821 -424.181167 -424.180223 -424.223259  33.501 -1964.092502 -1977.326040 -1989.180940 -1822.193265
103377  gdb_103378                COC1(C)C2CCC1O2       2.57221    1.656210    1.327720   1.7165   77.44 -0.2405  0.0812  0.3216  1063.5411  0.182553 -424.200635 -424.192052 -424.191108 -424.233524  33.493 -1970.878385 -1984.156475 -1996.011375 -1828.634645
103378  gdb_103379                OCC1(O)C2CC1CC2       3.00780    1.378160    1.254540   2.4537   76.98 -0.2557  0.0581  0.3138  1099.6852  0.184374 -424.211723 -424.203508 -424.202564 -424.244018  33.458 -1977.836204 -1991.345218 -2003.200118 -1835.219724
103379  gdb_103380                OCC1(O)C2CC1OC2       3.12547    1.409250    1.269480   1.9372   69.98 -0.2501  0.0706  0.3207  1051.4405  0.160810 -460.131723 -460.124025 -460.123080 -460.163636  31.336 -1791.302252 -1803.357955 -1814.026235 -1661.561001
103380  gdb_103381                OCC1(O)C2CCC1O2       2.78847    1.497750    1.268560   3.9531   70.18 -0.2416  0.0523  0.2939  1052.1018  0.159831 -460.125326 -460.117243 -460.116299 -460.157639  32.223 -1787.288077 -1799.102188 -1809.771097 -1657.797829
103381  gdb_103382               CC1(CO)C2CC2C1=O       2.59993    1.494290    1.240990   3.7876   75.54 -0.2438 -0.0196  0.2242  1082.1349  0.158535 -423.016660 -423.007955 -423.007011 -423.049596  33.402 -1855.775036 -1867.199465 -1877.868373 -1726.931751
103382  gdb_103383               CC1(CO)C2CN2C1=O       2.62522    1.499850    1.267710   3.6883   71.34 -0.2505 -0.0209  0.2296  1056.8830  0.146739 -439.061082 -439.052370 -439.051426 -439.094165  32.726 -1735.046070 -1745.576926 -1755.652838 -1612.672402
103383  gdb_103384               CC1(CO)C2NC2C1=O       2.61974    1.503670    1.243730   4.1184   72.12 -0.2435 -0.0287  0.2148  1060.8149  0.146717 -439.049237 -439.040582 -439.039638 -439.082193  32.821 -1727.613226 -1738.179850 -1748.255762 -1605.159864
103384  gdb_103385               CC1(CO)C2OC2C1=O       2.63440    1.506860    1.244520   2.6159   67.94 -0.2516 -0.0409  0.2108  1042.6238  0.133873 -458.929411 -458.920820 -458.919876 -458.962389  32.119 -1664.692271 -1674.410503 -1683.893419 -1548.990279
103385  gdb_103386               CC1(CO)N2CC2C1=O       2.58487    1.553830    1.264920   2.8851   72.36 -0.2476 -0.0328  0.2148  1049.5426  0.146718 -439.053827 -439.045270 -439.044326 -439.086609  32.613 -1730.493492 -1741.121612 -1751.197524 -1607.930944
103386  gdb_103387               CCC1(C)C2CC2C1=O       2.27884    1.453090    1.300430   3.0222   82.50 -0.2320 -0.0087  0.2233  1140.4741  0.181386 -387.090195 -387.080940 -387.079996 -387.123852  35.300 -2038.252143 -2051.109175 -2062.964075 -1896.746354
103387  gdb_103388               CCC1(C)C2CN2C1=O       2.36424    1.444490    1.323460   3.7261   78.23 -0.2398 -0.0100  0.2299  1114.1478  0.169889 -403.136503 -403.127376 -403.126432 -403.170085  34.356 -1918.706659 -1930.754832 -1942.016736 -1783.531180
103388  gdb_103389               CCC1(C)C2NC2C1=O       2.26120    1.476700    1.320200   3.5299   79.09 -0.2316 -0.0174  0.2142  1115.7092  0.169651 -403.124180 -403.114989 -403.114045 -403.157827  34.670 -1910.973865 -1922.981878 -1934.243782 -1775.839175
103389  gdb_103390               CCC1(C)C2OC2C1=O       2.26688    1.484700    1.332560   2.7061   74.97 -0.2386 -0.0292  0.2094  1094.7149  0.156771 -423.005501 -422.996357 -422.995412 -423.039211  33.963 -1848.772663 -1859.921616 -1870.589896 -1720.415070
103390  gdb_103391               CCC1(C)N2CC2C1=O       2.28344    1.503020    1.315740   1.9061   79.24 -0.2381 -0.0217  0.2164  1109.8522  0.169438 -403.128220 -403.119038 -403.118094 -403.161966  34.544 -1913.509002 -1925.522662 -1936.784566 -1778.436435
103391  gdb_103392               CCC1(O)C2CC2C1=O       2.37076    1.489810    1.286420   2.3928   75.53 -0.2351 -0.0160  0.2191  1098.8504  0.157553 -423.016778 -423.007697 -423.006753 -423.050424  34.208 -1855.849082 -1867.037568 -1877.706476 -1727.451328
103392  gdb_103393               CCC1(O)C2CN2C1=N       2.44391    1.468710    1.303410   1.8593   76.28 -0.2465 -0.0012  0.2453  1092.5277  0.158219 -419.164115 -419.155047 -419.154103 -419.197604  34.210 -1787.429266 -1798.625282 -1809.294190 -1658.572803
103393  gdb_103394               CCC1(O)C2CN2C1=O       2.45519    1.471240    1.310790   3.2526   71.29 -0.2398 -0.0194  0.2203  1074.5260  0.145823 -439.060431 -439.051429 -439.050485 -439.093996  33.413 -1734.637561 -1744.986440 -1755.062352 -1612.566353
103394  gdb_103395               CCC1(O)C2NC2C1=O       2.34972    1.511280    1.305990   2.4376   72.07 -0.2362 -0.0244  0.2118  1074.6616  0.145844 -439.049920 -439.040906 -439.039962 -439.083550  33.561 -1728.041814 -1738.383163 -1748.459075 -1606.011394
103395  gdb_103396               CCC1(O)C2OC2C1=O       2.35610    1.517350    1.320690   1.2965   68.06 -0.2421 -0.0358  0.2063  1053.3926  0.133001 -458.930656 -458.921706 -458.920762 -458.964309  32.827 -1665.473519 -1674.966476 -1684.449392 -1550.195096
103396  gdb_103397               COC1(C)C2CC2C1=O       2.25916    1.575080    1.385170   2.1830   75.95 -0.2223 -0.0141  0.2081  1065.6715  0.157193 -423.007368 -422.998236 -422.997292 -423.041038  33.876 -1849.944223 -1861.100705 -1871.769613 -1721.561529
103397  gdb_103398               COC1(C)C2CN2C1=N       2.34524    1.550540    1.403450   1.3517   76.80 -0.2368  0.0033  0.2401  1059.0184  0.158002 -419.155094 -419.146073 -419.145129 -419.188482  33.741 -1781.768507 -1792.994016 -1803.662924 -1652.848666
103398  gdb_103399               COC1(C)C2CN2C1=O       2.36358    1.548950    1.408730   2.9036   71.72 -0.2327 -0.0169  0.2157  1041.8355  0.145608 -439.051946 -439.042946 -439.042002 -439.085492  32.978 -1729.313148 -1739.663281 -1749.739193 -1607.230017
103399  gdb_103400               COC1(C)C2NC2C1=O       2.27696    1.573750    1.390010   2.9491   72.53 -0.2236 -0.0246  0.1990  1048.4693  0.145215 -439.035632 -439.026498 -439.025554 -439.069595  33.308 -1719.075966 -1729.342013 -1739.417925 -1597.254506
103400  gdb_103401               COC1(C)C2OC2C1=O       2.29713    1.578000    1.398440   2.5108   68.49 -0.2306 -0.0360  0.1945  1028.9974  0.132389 -458.916496 -458.907410 -458.906465 -458.950599  32.552 -1656.587992 -1665.995607 -1675.477895 -1541.591948
103401  gdb_103402               OCC1(O)C2CC2C1=O       2.50498    1.509180    1.316560   3.0191   68.42 -0.2331 -0.0232  0.2099  1033.8490  0.135166 -458.940471 -458.932137 -458.931192 -458.973240  31.933 -1671.632520 -1681.512022 -1690.994310 -1555.799379
103402  gdb_103403               OCC1(O)C2CN2C1=N       2.56994    1.517480    1.334880   2.6091   69.26 -0.2436 -0.0083  0.2352  1021.5842  0.136027 -455.088837 -455.080635 -455.079691 -455.121338  31.679 -1603.858411 -1613.820116 -1623.303032 -1487.496907
103403  gdb_103404               OCC1(O)C2CN2C1=O       2.56001    1.475900    1.294740   5.2966   64.72 -0.2329 -0.0140  0.2189  1030.2590  0.122622 -474.980331 -474.971730 -474.970786 -475.013520  31.789 -1548.040858 -1556.863634 -1565.753554 -1438.848644
103404  gdb_103405               OCC1(O)C2NC2C1=O       2.48794    1.524150    1.324700   3.0484   64.85 -0.2346 -0.0300  0.2046  1014.0742  0.123294 -474.973606 -474.965270 -474.964326 -475.006505  31.439 -1543.820860 -1552.809926 -1561.699846 -1434.446668
103405  gdb_103406               OCC1(O)C2OC2C1=O       2.50026    1.530590    1.333480   1.5019   61.06 -0.2408 -0.0408  0.2000   994.1891  0.110537 -494.854042 -494.845806 -494.844862 -494.886929  30.622 -1481.064312 -1489.227577 -1497.524501 -1378.420155
103406  gdb_103407              CC1(CO)C(O)C2CN12       2.43256    1.416220    1.266210   1.4354   74.28 -0.2367  0.0641  0.3008  1108.8887  0.169304 -440.228498 -440.218995 -440.218051 -440.262325  35.836 -1839.758497 -1851.570099 -1862.832003 -1704.480734
103407  gdb_103408                CC1(CO)C2CC2C1O       2.40953    1.369020    1.225520   2.6102   77.37 -0.2487  0.0625  0.3112  1148.0708  0.181276 -424.189075 -424.179542 -424.178598 -424.222829  36.531 -1963.624381 -1976.306338 -1988.161238 -1821.923436
103408  gdb_103409                CC1(CO)C2NC2C1O       2.49517    1.370690    1.248350   3.0002   74.01 -0.2400  0.0683  0.3083  1116.8539  0.170325 -440.231248 -440.222094 -440.221150 -440.264711  35.195 -1841.484146 -1853.514749 -1864.776653 -1705.977970
103409  gdb_103410                CC1(CO)C2OC2C1O       2.50407    1.376930    1.250500   1.9009   70.01 -0.2514  0.0616  0.3130  1098.3619  0.157328 -460.112874 -460.103721 -460.102777 -460.146450  34.623 -1779.474334 -1790.617012 -1801.285920 -1650.776631
103410  gdb_103411                CC1C2CC2C1(C)CO       2.34792    1.377000    1.214620   1.5060   84.92 -0.2496  0.0743  0.3239  1191.0812  0.204716 -388.261428 -388.251690 -388.250746 -388.295183  37.773 -2145.359772 -2159.690823 -2172.731715 -1990.544517
103411  gdb_103412                CC1C2CC2C1(O)CO       2.49676    1.409020    1.217160   2.3862   78.04 -0.2440  0.0609  0.3050  1142.3046  0.181416 -424.195317 -424.185942 -424.184998 -424.228910  36.212 -1967.541292 -1980.322395 -1992.177295 -1825.739318
103412  gdb_103413                CC1C2CN2C1(C)CO       2.44258    1.391000    1.206170   2.6946   81.28 -0.2399  0.0785  0.3184  1169.7946  0.193665 -404.306503 -404.297162 -404.296218 -404.339882  36.377 -2025.040569 -2038.731560 -2051.179456 -1876.366744
103413  gdb_103414                CC1C2NC2C1(C)CO       2.38914    1.385570    1.225980   2.7438   81.74 -0.2246  0.0733  0.2980  1164.9430  0.193126 -404.301200 -404.291539 -404.290595 -404.334993  37.055 -2021.712889 -2035.203077 -2047.650973 -1873.298853
103414  gdb_103415                CC1C2NC2C1(O)CO       2.52673    1.422550    1.227720   2.9375   74.08 -0.2429  0.0688  0.3118  1114.4471  0.170554 -440.238065 -440.229054 -440.228110 -440.271381  34.938 -1845.761875 -1857.882212 -1869.144116 -1710.163455
103415  gdb_103416                CC1C2OC2C1(C)CO       2.40837    1.390040    1.230430   2.7421   77.66 -0.2489  0.0683  0.3172  1144.8077  0.180372 -424.185268 -424.175692 -424.174748 -424.219083  36.286 -1961.235454 -1973.890428 -1985.745328 -1819.572787
103416  gdb_103417                CC1C2OC2C1(O)CO       2.57861    1.406260    1.230280   4.0191   70.84 -0.2445  0.0527  0.2971  1100.5610  0.157060 -460.114198 -460.105041 -460.104097 -460.147690  34.703 -1780.305156 -1791.445324 -1802.114232 -1651.554742
103417  gdb_103418                CC1N2CC2C1(C)CO       2.42744    1.373500    1.229120   1.7598   81.20 -0.2247  0.0692  0.2940  1165.6262  0.193166 -404.299916 -404.290292 -404.289348 -404.333625  36.901 -2020.907167 -2034.420574 -2046.868470 -1872.440420
103418  gdb_103419                CC1N2CC2C1(O)CO       2.59111    1.400120    1.226120   2.6166   74.45 -0.2272  0.0543  0.2815  1119.2042  0.169781 -440.233182 -440.223930 -440.222986 -440.266738  35.332 -1842.697749 -1854.666855 -1865.928759 -1707.249931
103419  gdb_103420              CCC1(C)C(O)C2CN12       2.28191    1.498600    1.292400   1.8924   81.57 -0.2316  0.0623  0.2939  1138.4591  0.192849 -404.305651 -404.296045 -404.295101 -404.339358  37.047 -2024.505931 -2038.030633 -2050.478529 -1876.037929
103420  gdb_103421                CCC1(C)C2CC2C1C       2.10494    1.371080    1.276470   0.1924   91.84 -0.2481  0.0861  0.3341  1240.8379  0.228248 -352.338279 -352.328342 -352.327397 -352.372314  38.994 -2329.917699 -2345.901608 -2360.127865 -2162.163208
103421  gdb_103422                CCC1(C)C2CC2C1O       2.22629    1.454050    1.259210   1.5717   84.54 -0.2471  0.0680  0.3151  1176.6054  0.204736 -388.266625 -388.256938 -388.255994 -388.300314  37.831 -2148.620936 -2162.983990 -2176.024882 -1993.764265
103422  gdb_103423                CCC1(C)C2CN2C1C       2.25213    1.416430    1.227090   1.6264   88.00 -0.2241  0.0775  0.3016  1211.7457  0.216539 -368.375936 -368.366135 -368.365191 -368.409768  38.205 -2204.943634 -2220.123704 -2233.757592 -2043.439133
103423  gdb_103424                CCC1(C)C2NC2C1O       2.27933    1.488090    1.276330   2.6259   81.18 -0.2359  0.0766  0.3125  1143.6839  0.193871 -404.309179 -404.299916 -404.298972 -404.342475  36.449 -2026.719783 -2040.459720 -2052.907616 -1877.993875
103424  gdb_103425                CCC1(C)C2OC2C1C       2.19425    1.368270    1.296210   1.7031   84.64 -0.2478  0.0863  0.3342  1198.2367  0.203902 -388.263120 -388.253329 -388.252385 -388.297218  37.554 -2146.421517 -2160.719310 -2173.760202 -1991.821498
103425  gdb_103426                CCC1(C)C2OC2C1O       2.27968    1.499110    1.284080   1.8272   77.16 -0.2467  0.0733  0.3200  1124.0281  0.180905 -424.191373 -424.182114 -424.181170 -424.224766  35.862 -1965.066396 -1977.920291 -1989.775191 -1823.138921
103426  gdb_103427                CCC1(O)C2CC2C1C       2.19483    1.384550    1.266920   1.1514   84.82 -0.2408  0.0726  0.3134  1199.6975  0.204354 -388.267815 -388.258102 -388.257158 -388.301590  37.930 -2149.367672 -2163.714410 -2176.755302 -1994.564967
103427  gdb_103428                CCC1(O)C2CC2C1O       2.33252    1.455600    1.250670   1.5572   77.74 -0.2356  0.0521  0.2877  1138.3541  0.180863 -424.193590 -424.184077 -424.183133 -424.227308  36.731 -1966.457584 -1979.152091 -1991.006991 -1824.734049
103428  gdb_103429                CCC1(O)C2CN2C1C       2.29067    1.367490    1.276810   2.5072   81.07 -0.2234  0.0660  0.2894  1176.9181  0.192701 -404.305095 -404.295499 -404.294554 -404.338810  37.093 -2024.157036 -2037.688013 -2050.135281 -1875.694054
103429  gdb_103430                CCC1(O)C2NC2C1C       2.24456    1.387690    1.285160   0.7121   81.58 -0.2280  0.0738  0.3018  1174.2224  0.192842 -404.307832 -404.298167 -404.297223 -404.341685  37.235 -2025.874528 -2039.362207 -2051.810103 -1877.498143
103430  gdb_103431                CCC1(O)C2NC2C1O       2.34699    1.503470    1.279250   1.3449   73.99 -0.2343  0.0667  0.3010  1101.2200  0.170109 -440.236977 -440.227900 -440.226955 -440.270249  35.347 -1845.079145 -1857.158066 -1868.419343 -1709.453115
103431  gdb_103432                CCC1(O)C2OC2C1C       2.27490    1.390000    1.293250   1.8413   77.61 -0.2518  0.0668  0.3186  1154.4644  0.180020 -424.191397 -424.181802 -424.180858 -424.225273  36.498 -1965.081457 -1977.724508 -1989.579408 -1823.457068
103432  gdb_103433                CCC1(O)C2OC2C1O       2.34588    1.515590    1.287030   0.7481   70.07 -0.2414  0.0596  0.3010  1081.5729  0.157100 -460.118460 -460.109388 -460.108444 -460.151815  34.769 -1782.979600 -1794.173105 -1804.842013 -1654.143217
103433  gdb_103434                COC1(C)C2CC2C1C       2.22903    1.511650    1.310590   1.1150   85.32 -0.2379  0.0838  0.3217  1156.1114  0.204184 -388.257676 -388.247973 -388.247029 -388.291410  37.477 -2143.005358 -2157.358372 -2170.399264 -1988.176925
103434  gdb_103435                COC1(C)C2CC2C1O       2.30093    1.550580    1.349110   1.2409   77.90 -0.2360  0.0786  0.3146  1096.4752  0.181217 -424.187428 -424.178154 -424.177210 -424.220764  35.920 -1962.590873 -1975.435355 -1987.290255 -1820.627630
103435  gdb_103436                COC1(C)C2CN2C1C       2.19789    1.479840    1.408180   1.7225   81.65 -0.2286  0.0786  0.3073  1126.7915  0.192356 -404.298572 -404.288857 -404.287913 -404.332571  36.694 -2020.063795 -2033.520098 -2045.967994 -1871.779026
103436  gdb_103437                COC1(C)C2NC2C1C       2.12577    1.511920    1.433300   2.4045   82.02 -0.2265  0.0814  0.3078  1121.8444  0.192329 -404.296941 -404.287159 -404.286215 -404.331144  36.852 -2019.040328 -2032.454588 -2044.902484 -1870.883571
103437  gdb_103438                COC1(C)C2NC2C1O       2.36438    1.580710    1.347890   2.4258   74.61 -0.2266  0.0763  0.3029  1070.7658  0.169805 -440.225519 -440.216481 -440.215536 -440.258610  34.902 -1837.889147 -1849.992541 -1861.253817 -1702.149538
103438  gdb_103439                COC1(C)C2OC2C1C       2.14986    1.517210    1.448360   2.0598   78.05 -0.2446  0.0824  0.3270  1100.8812  0.179528 -424.180810 -424.171095 -424.170151 -424.215123  36.105 -1958.438019 -1971.005769 -1982.860669 -1817.087851
103439  gdb_103440                COC1(C)C2OC2C1O       2.37845    1.591490    1.355790   2.3930   70.61 -0.2350  0.0770  0.3120  1050.9304  0.156799 -460.107556 -460.098516 -460.097572 -460.140739  34.329 -1776.137242 -1787.350827 -1798.019735 -1647.192927
103440  gdb_103441                OCC1(O)C2CC2C1O       2.41659    1.543080    1.297330   2.5026   70.46 -0.2333  0.0492  0.2825  1057.6595  0.158660 -460.120692 -460.111967 -460.111023 -460.153449  34.433 -1784.380200 -1795.791451 -1806.460359 -1655.168567
103441  gdb_103442                OCC1(O)C2NC2C1O       2.41686    1.573530    1.315760   2.7111   66.55 -0.2385  0.0647  0.3032  1028.6955  0.147948 -476.164208 -476.155898 -476.154954 -476.196740  32.846 -1663.082710 -1673.865197 -1683.941109 -1540.107261
103442  gdb_103443                OCC1(O)C2OC2C1O       2.41796    1.583290    1.322570   1.1460   62.74 -0.2460  0.0524  0.2984  1010.1399  0.134884 -496.045084 -496.036780 -496.035836 -496.077697  32.287 -1600.602267 -1610.499966 -1619.982882 -1484.415210
103443  gdb_103444               CC1(CO)C2C=CCN12       3.40061    1.221250    1.188390   2.3808   79.74 -0.2202  0.0065  0.2267  1139.8484  0.171381 -403.126178 -403.117689 -403.116744 -403.159010  33.180 -1912.227628 -1924.676152 -1935.937429 -1776.581518
103444  gdb_103445               CC1(CO)C2CC=CC12       3.44025    1.139840    1.121290   1.4273   83.83 -0.2212  0.0232  0.2444  1205.5536  0.182718 -387.084260 -387.075394 -387.074450 -387.117396  34.465 -2034.527878 -2047.629010 -2059.483910 -1892.695156
103445  gdb_103446               CC1(CO)C2CN=CN12       3.53363    1.203640    1.183190   1.3521   75.27 -0.2415 -0.0037  0.2378  1125.9259  0.160173 -419.187767 -419.179394 -419.178450 -419.220563  32.123 -1802.271109 -1813.903243 -1824.572151 -1672.979782
103446  gdb_103447               CC1(CO)C2OC=NC12       3.61983    1.176540    1.168070   1.1145   71.01 -0.2414  0.0118  0.2532  1119.0720  0.147683 -439.071626 -439.063137 -439.062193 -439.104840  31.648 -1741.662525 -1752.333315 -1762.409227 -1619.371061
103447  gdb_103448               CCC1(C)C2CC=CC12       2.46255    1.436670    1.199560   0.1781   90.35 -0.2198  0.0223  0.2422  1190.0398  0.206238 -351.162369 -351.153302 -351.152358 -351.195885  35.707 -2219.875211 -2234.627947 -2247.668840 -2065.166004
103448  gdb_103449               CCC1(C)C2OC=NC12       2.50921    1.574060    1.272100   1.5266   77.84 -0.2356  0.0153  0.2509  1088.7415  0.171154 -403.150527 -403.141903 -403.140959 -403.183698  32.913 -1927.506845 -1939.870655 -1951.132559 -1792.073460
103449  gdb_103450               CCC1(O)C2CC=CC12       2.61835    1.389890    1.194620   1.2066   83.16 -0.2172  0.0196  0.2368  1156.4398  0.182448 -387.088853 -387.080083 -387.079139 -387.121914  34.627 -2037.410026 -2050.571400 -2062.426300 -1895.530241
103450  gdb_103451               CCC1(O)C2OC=NC12       2.66690    1.507760    1.262040   2.2865   70.65 -0.2364  0.0109  0.2473  1059.1308  0.147198 -439.074030 -439.065630 -439.064686 -439.107334  31.835 -1743.171056 -1753.897695 -1763.973607 -1620.936068
103451  gdb_103452               COC1(C)C2CC=CC12       2.53850    1.577660    1.315530   0.8817   83.71 -0.2160  0.0249  0.2409  1091.3083  0.182031 -387.080164 -387.071293 -387.070348 -387.113274  34.214 -2031.957601 -2045.055596 -2056.909869 -1890.108564
103452  gdb_103453               COC1(C)C2OC=NC12       2.66227    1.681430    1.367290   2.5342   71.23 -0.2334  0.0186  0.2520  1006.6230  0.147045 -439.064193 -439.055822 -439.054877 -439.096904  31.371 -1736.998250 -1747.743087 -1757.818371 -1614.391149
103453  gdb_103454               OCC1(O)C2CC=CC12       2.79746    1.369400    1.201200   2.0942   76.57 -0.2129  0.0205  0.2334  1106.5941  0.159412 -423.011662 -423.003268 -423.002323 -423.044326  32.999 -1852.638746 -1864.258330 -1874.926611 -1723.624778
103454  gdb_103455               OCC1(O)C2OC=NC12       2.91323    1.447420    1.252070   0.6921   63.71 -0.2336  0.0041  0.2377  1017.6071  0.124524 -474.997930 -474.990097 -474.989153 -475.030371  29.969 -1559.084389 -1568.389092 -1577.279012 -1449.422798
103455  gdb_103456                CC1(CO)C2CCC12C       2.42623    1.337300    1.112300   1.4861   86.40 -0.2403  0.0747  0.3150  1238.1404  0.204512 -388.261535 -388.251557 -388.250612 -388.295719  38.067 -2145.426916 -2159.607364 -2172.647629 -1990.880862
103456  gdb_103457                CC1(CO)C2CCC12O       2.48841    1.356480    1.136520   1.3592   78.98 -0.2295  0.0721  0.3015  1183.4026  0.180979 -424.188003 -424.178397 -424.177453 -424.221793  36.818 -1962.951691 -1975.587840 -1987.442740 -1821.273336
103457  gdb_103458                CC1(CO)C2COC12C       2.54385    1.323130    1.123810   0.3792   78.83 -0.2312  0.0675  0.2987  1194.5511  0.180583 -424.183051 -424.173369 -424.172425 -424.217055  36.459 -1959.844266 -1972.432724 -1984.287624 -1818.300199
103458  gdb_103459                CC1(CO)C2OCC12C       2.46220    1.361910    1.117440   3.0882   79.01 -0.2263  0.0679  0.2942  1194.8218  0.180476 -424.177365 -424.167609 -424.166665 -424.211445  36.477 -1956.276250 -1968.818273 -1980.673173 -1814.779873
103459  gdb_103460                CC1(CO)C2OCC12O       2.51971    1.365170    1.132300   1.5544   71.41 -0.2273  0.0573  0.2846  1146.7287  0.156826 -460.101233 -460.091822 -460.090878 -460.135128  35.280 -1772.169502 -1783.150282 -1793.819190 -1643.671974
103460  gdb_103461                CC1(CO)N2CCC12C       2.43839    1.397870    1.169560   2.4937   82.25 -0.2312  0.0829  0.3141  1186.7074  0.193315 -404.307131 -404.297504 -404.296559 -404.341035  36.892 -2025.434645 -2038.946168 -2051.393437 -1877.090262
103461  gdb_103462                CC12CCC1C2(O)CO       2.54129    1.359650    1.105800   1.0235   78.66 -0.2441  0.0596  0.3036  1195.5939  0.181060 -424.193085 -424.183349 -424.182405 -424.227325  36.650 -1966.140692 -1978.695264 -1990.550164 -1824.744716
103462  gdb_103463                CC12COC1C2(O)CO       2.56717    1.402780    1.116900   2.2530   71.17 -0.2399  0.0544  0.2943  1146.7986  0.157638 -460.109466 -460.100383 -460.099439 -460.142905  34.445 -1777.335784 -1788.522387 -1799.191295 -1648.552112
103463  gdb_103464                CC12OCC1C2(O)CO       2.66838    1.353340    1.136500   1.5916   71.34 -0.2380  0.0578  0.2959  1144.5420  0.157478 -460.113649 -460.104501 -460.103557 -460.147155  34.682 -1779.960654 -1791.106469 -1801.775377 -1651.219025
103464  gdb_103465                CCC1(C)C2CCC12C       2.23909    1.460200    1.104170   0.2166   93.06 -0.2366  0.0853  0.3219  1272.8999  0.228163 -352.339911 -352.329833 -352.328889 -352.374062  39.224 -2330.941794 -2346.837224 -2361.064108 -2163.260094
103465  gdb_103466                CCC1(C)C2CCC12O       2.26960    1.484990    1.117200   1.3138   85.66 -0.2259  0.0740  0.2998  1220.1548  0.204656 -388.266014 -388.256295 -388.255351 -388.299804  37.957 -2148.237528 -2162.580502 -2175.621394 -1993.444236
103466  gdb_103467                CCC1(C)C2COC12C       2.32765    1.477130    1.132760   1.4992   85.87 -0.2244  0.0829  0.3073  1220.5934  0.203911 -388.262036 -388.252128 -388.251184 -388.296133  37.773 -2145.741298 -2159.965672 -2173.006564 -1991.140650
103467  gdb_103468                CCC1(C)C2OCC12C       2.29074    1.493630    1.116470   1.7615   85.80 -0.2246  0.0774  0.3020  1226.8117  0.203895 -388.256371 -388.246373 -388.245429 -388.291074  37.741 -2142.186459 -2156.354357 -2169.395249 -1987.966082
103468  gdb_103469                CCC1(C)C2OCC12O       2.32956    1.499060    1.123370   1.1859   78.53 -0.2220  0.0605  0.2826  1180.1410  0.180347 -424.179697 -424.170072 -424.169128 -424.214034  36.491 -1957.739601 -1970.363827 -1982.218727 -1816.404494
103469  gdb_103470                CCC1(O)C2CCC12C       2.31528    1.459630    1.113780   1.1739   86.01 -0.2346  0.0696  0.3042  1231.2664  0.204289 -388.268037 -388.258158 -388.257213 -388.302108  38.189 -2149.506979 -2163.749551 -2176.789815 -1994.890017
103470  gdb_103471                CCC1(O)C2CCC12O       2.36027    1.479550    1.123410   2.1466   78.39 -0.2157  0.0587  0.2744  1180.0084  0.180924 -424.195054 -424.185639 -424.184695 -424.228680  36.644 -1967.376257 -1980.132260 -1991.987160 -1825.594991
103471  gdb_103472                CCC1(O)C2COC12C       2.41047    1.473360    1.139990   2.0926   78.88 -0.2268  0.0630  0.2898  1180.2181  0.180099 -424.187836 -424.178157 -424.177213 -424.221820  36.698 -1962.846897 -1975.437238 -1987.292138 -1821.290279
103472  gdb_103473                CCC1(O)C2OCC12C       2.38549    1.467630    1.115730   0.6830   78.78 -0.2217  0.0648  0.2865  1193.4611  0.180299 -424.182897 -424.173250 -424.172306 -424.216868  36.577 -1959.747630 -1972.358051 -1984.212951 -1818.182855
103473  gdb_103474                CCC1(O)C2OCC12O       2.43198    1.486540    1.125350   1.9459   71.20 -0.2190  0.0492  0.2682  1142.4754  0.156774 -460.106460 -460.097211 -460.096267 -460.140056  35.219 -1775.449492 -1786.531928 -1797.200836 -1646.764339
103474  gdb_103475                COC1(C)C2CCC12C       2.26759    1.594110    1.180450   1.0303   86.26 -0.2337  0.0874  0.3211  1185.5728  0.203951 -388.260172 -388.250242 -388.249298 -388.294168  37.771 -2144.571621 -2158.782190 -2171.823082 -1989.907595
103475  gdb_103476                COC1(C)C2CCC12O       2.30662    1.614010    1.185970   1.0439   78.64 -0.2368  0.0734  0.3102  1136.8323  0.180277 -424.185027 -424.175342 -424.174398 -424.218784  36.662 -1961.084224 -1973.670800 -1985.525700 -1819.385162
103476  gdb_103477                COC1(C)C2COC12C       2.39025    1.588090    1.193920   2.5252   79.29 -0.2255  0.0798  0.3052  1143.0624  0.179737 -424.175837 -424.166142 -424.165198 -424.209708  36.267 -1955.317416 -1967.897717 -1979.752617 -1813.689890
103477  gdb_103478                COC1(C)C2OCC12C       2.28826    1.658150    1.205090   1.5909   78.89 -0.2210  0.0731  0.2941  1134.0500  0.179883 -424.174181 -424.164442 -424.163498 -424.208157  36.209 -1954.278262 -1966.830952 -1978.685852 -1812.716624
103478  gdb_103479                COC1(C)C2OCC12O       2.31089    1.687730    1.219280   1.5097   71.63 -0.2202  0.0584  0.2786  1083.3090  0.156307 -460.096710 -460.087335 -460.086391 -460.130317  34.963 -1769.331279 -1780.334649 -1791.003557 -1640.653028
103479  gdb_103480                OCC1(O)C2CCC12O       2.30571    1.464540    1.243870   1.4052   71.19 -0.2161  0.0485  0.2646  1102.7408  0.158607 -460.117971 -460.109276 -460.108331 -460.150814  34.367 -1782.672748 -1794.102824 -1804.771105 -1653.515080
103480  gdb_103481                OCC1(O)C2NCC12O       2.47199    1.487900    1.128930   1.5315   67.57 -0.2041  0.0592  0.2634  1105.4076  0.146915 -476.150522 -476.141703 -476.140759 -476.183605  34.198 -1654.494622 -1664.957707 -1675.033619 -1531.864931
103481  gdb_103482                OCC1(O)C2OCC12O       2.33529    1.489060    1.245710   1.6067   63.94 -0.2258  0.0390  0.2647  1062.2961  0.134193 -496.028033 -496.019444 -496.018500 -496.060959  33.037 -1589.902611 -1599.621470 -1609.104386 -1473.911964
103482  gdb_103483                CC1(CO)C2CCCC12       3.19190    1.099290    1.081230   1.2325   85.28 -0.2537  0.0747  0.3284  1276.6974  0.206566 -388.289615 -388.280072 -388.279128 -388.323851  36.110 -2163.047368 -2177.500783 -2190.541675 -2008.533945
103483  gdb_103484                CC1(CO)C2CCCN12       3.17852    1.172150    1.140760   2.5558   81.22 -0.2264  0.0743  0.3007  1212.4937  0.195573 -404.332559 -404.323492 -404.322548 -404.366226  34.715 -2041.390943 -2055.253872 -2067.701768 -1892.897841
103484  gdb_103485                CC1(CO)C2CCOC12       2.96092    1.213920    1.116480   2.4896   78.07 -0.2292  0.0655  0.2948  1203.9262  0.182496 -424.208002 -424.198884 -424.197940 -424.241657  34.538 -1975.501243 -1988.443617 -2000.298517 -1833.738175
103485  gdb_103486                CC1(CO)C2COCC12       3.01243    1.236510    1.133490   2.4504   78.47 -0.2393  0.0719  0.3112  1182.2587  0.182790 -424.212773 -424.203767 -424.202822 -424.246053  34.313 -1978.495089 -1991.507743 -2003.362016 -1836.496705
103486  gdb_103487                CC1(CO)C2OCOC12       3.54859    1.119350    1.100740   0.8247   70.98 -0.2466  0.0648  0.3114  1183.1351  0.158325 -460.128377 -460.119393 -460.118449 -460.162304  32.954 -1789.202607 -1800.451333 -1811.120241 -1660.725159
103487  gdb_103488                CCC1(C)C2CCCC12       2.30991    1.382710    1.162130   0.1720   91.85 -0.2510  0.0776  0.3286  1255.9042  0.230386 -352.366784 -352.357233 -352.356289 -352.400801  37.217 -2347.804843 -2364.030971 -2378.257855 -2180.039057
103488  gdb_103489                CCC1(C)C2CCOC12       2.46869    1.401560    1.167940   1.4048   85.27 -0.2288  0.0857  0.3145  1209.1990  0.206067 -388.286335 -388.276994 -388.276050 -388.320359  35.724 -2160.989139 -2175.569310 -2188.610202 -2006.342683
103489  gdb_103490                CCC1(C)C2COCC12       2.42041    1.419230    1.182240   1.4467   85.08 -0.2417  0.0822  0.3239  1197.6682  0.206334 -388.290015 -388.280759 -388.279814 -388.323726  35.558 -2163.298372 -2177.931882 -2190.972146 -2008.455506
103490  gdb_103491                CCC1(C)C2OCOC12       2.49881    1.467090    1.210280   1.0858   78.03 -0.2428  0.0904  0.3332  1146.5776  0.181937 -424.207925 -424.198882 -424.197938 -424.241583  34.143 -1975.452925 -1988.442362 -2000.297262 -1833.691740
103491  gdb_103492                CCC1(O)C2CCCC12       2.44368    1.343340    1.157530   1.3933   84.57 -0.2421  0.0701  0.3121  1220.8392  0.206375 -388.293631 -388.284286 -388.283342 -388.327529  36.233 -2165.567444 -2180.145106 -2193.185998 -2010.841923
103492  gdb_103493                CCC1(O)C2CCOC12       2.67419    1.323980    1.150160   0.4862   77.98 -0.2260  0.0722  0.2982  1185.7000  0.182258 -424.212083 -424.203037 -424.202093 -424.245798  34.632 -1978.062108 -1991.049661 -2002.904562 -1836.336690
103493  gdb_103494                CCC1(O)C2COCC12       2.52928    1.397500    1.185900   1.2506   77.81 -0.2436  0.0695  0.3131  1156.9953  0.182562 -424.215889 -424.206945 -424.206000 -424.249188  34.468 -1980.450407 -1993.501967 -2005.356239 -1838.463946
103494  gdb_103495                CCC1(O)C2OCOC12       2.66351    1.406940    1.197410   1.1756   70.76 -0.2392  0.0639  0.3031  1117.5099  0.158047 -460.132091 -460.123266 -460.122322 -460.165949  33.057 -1791.533175 -1802.881675 -1813.550583 -1663.012429
103495  gdb_103496                COC1(C)C2CCCC12       2.42904    1.496150    1.261150   1.0119   85.11 -0.2337  0.0786  0.3123  1158.7622  0.206227 -388.287007 -388.277714 -388.276770 -388.320582  35.683 -2161.410825 -2176.021117 -2189.062009 -2006.482618
103496  gdb_103497                COC1(C)C2CCOC12       2.46128    1.596540    1.311240   0.8103   77.88 -0.2150  0.0820  0.2970  1091.5263  0.182138 -424.203784 -424.194666 -424.193721 -424.237309  34.186 -1972.854411 -1985.796784 -1997.651056 -1831.009766
103497  gdb_103498                COC1(C)C2COCC12       2.53018    1.516350    1.272550   2.2633   78.45 -0.2297  0.0772  0.3069  1112.2189  0.181950 -424.204465 -424.195318 -424.194374 -424.238109  34.095 -1973.281744 -1986.205920 -1998.060820 -1831.511773
103498  gdb_103499                COC1(C)C2OCOC12       2.55686    1.615700    1.318070   1.7538   70.89 -0.2216  0.0806  0.3022  1049.6305  0.157781 -460.119237 -460.110305 -460.109361 -460.152709  32.742 -1783.467174 -1794.748531 -1805.417439 -1654.704210
103499  gdb_103500                OCC1(O)C2CCCC12       2.64230    1.285560    1.143540   0.9491   77.49 -0.2460  0.0647  0.3107  1185.0565  0.183313 -424.215790 -424.206707 -424.205762 -424.249735  34.598 -1980.388284 -1993.352620 -2005.206892 -1838.807193
103500  gdb_103501                OCC1(O)C2CCOC12       2.87797    1.294860    1.149860   2.2111   71.15 -0.2207  0.0621  0.2828  1139.1407  0.159106 -460.133978 -460.125289 -460.124345 -460.167188  33.079 -1792.717284 -1804.151126 -1814.820034 -1663.789913
103501  gdb_103502                OCC1(O)C2COCC12       2.68313    1.388670    1.198530   1.0116   71.01 -0.2394  0.0621  0.3015  1103.0034  0.159531 -460.138921 -460.130361 -460.129416 -460.171897  32.836 -1795.819061 -1807.333852 -1818.002132 -1666.744853
103502  gdb_103503                OCC1(O)C2OCOC12       2.90891    1.352500    1.189060   1.5744   63.63 -0.2369  0.0628  0.2996  1075.6721  0.135366 -496.055709 -496.047469 -496.046525 -496.088633  31.181 -1607.269550 -1617.207410 -1626.690326 -1491.277649
103503  gdb_103504               CC1(CO)C=CC2CC12       2.98231    1.312340    1.184870   1.4843   83.10 -0.2246  0.0242  0.2488  1148.7985  0.182564 -387.082591 -387.073734 -387.072790 -387.115569  34.752 -2033.480565 -2046.587346 -2058.442246 -1891.548697
103504  gdb_103505               CC1(CO)C=CC2CN12       3.00132    1.372780    1.228280   0.5687   79.66 -0.2193  0.0148  0.2341  1104.3618  0.170710 -403.122273 -403.113574 -403.112630 -403.155103  33.918 -1909.777206 -1922.093952 -1933.355857 -1774.129840
103505  gdb_103506               CC1(CO)C=CC2NC12       3.03222    1.321780    1.190560   2.7647   79.61 -0.2295  0.0166  0.2461  1124.6296  0.171181 -403.121328 -403.112607 -403.111662 -403.154249  33.912 -1909.184210 -1921.487151 -1932.748428 -1773.593948
103506  gdb_103507               CC1(CO)C=CC2OC12       3.06800    1.327730    1.197170   2.7635   75.39 -0.2439  0.0027  0.2466  1102.9248  0.158474 -423.005003 -422.996379 -422.995435 -423.037897  33.141 -1848.460164 -1859.935421 -1870.604329 -1719.590523
103507  gdb_103508               CC1(CO)N=CN2CC12       3.14506    1.364940    1.236010   2.3813   75.07 -0.2492 -0.0095  0.2397  1080.1396  0.160089 -419.187013 -419.178731 -419.177786 -419.219484  32.239 -1801.797967 -1813.487205 -1824.155485 -1672.302700
103508  gdb_103509               CCC1(C)C=CC2CC12       2.75727    1.278540    1.224840   0.2111   90.32 -0.2252  0.0228  0.2480  1203.1343  0.206043 -351.159605 -351.150573 -351.149629 -351.192827  36.008 -2218.140776 -2232.915475 -2245.956367 -2063.247082
103509  gdb_103510               CCC1(C)C=CC2NC12       2.73088    1.304220    1.253950   1.4271   86.80 -0.2299  0.0152  0.2451  1172.7153  0.194705 -367.199141 -367.190239 -367.189295 -367.232317  35.154 -2094.345800 -2108.312896 -2120.760792 -1945.800615
103510  gdb_103511               CCC1(C)C=CC2OC12       2.75154    1.313440    1.267480   1.7511   82.52 -0.2441  0.0014  0.2455  1149.5240  0.182033 -387.083096 -387.074293 -387.073348 -387.116205  34.378 -2033.797457 -2046.938123 -2058.792396 -1891.947793
103511  gdb_103512               CCC1(O)C=CC2CC12       2.91539    1.291720    1.227110   1.5058   83.26 -0.2382  0.0091  0.2472  1158.1876  0.182595 -387.090991 -387.082259 -387.081314 -387.123910  34.737 -2038.751641 -2051.936860 -2063.791132 -1896.782749
103512  gdb_103513               CCC1(O)C=CC2NC12       2.89529    1.313640    1.251460   2.0820   79.76 -0.2375  0.0015  0.2389  1129.6585  0.171143 -403.129424 -403.120793 -403.119849 -403.162320  33.949 -1914.264523 -1926.623940 -1937.885844 -1778.658573
103513  gdb_103514               CCC1(O)C=CC2OC12       2.91163    1.322000    1.265030   2.0254   75.48 -0.2479 -0.0128  0.2351  1107.0609  0.158349 -423.011922 -423.003363 -423.002419 -423.044824  33.228 -1852.801899 -1864.317944 -1874.986852 -1723.937278
103514  gdb_103515               COC1(C)C=CC2CC12       2.77677    1.376450    1.314630   0.9235   83.80 -0.2304  0.0127  0.2432  1120.2510  0.181845 -387.075546 -387.066664 -387.065720 -387.108944  34.518 -2029.059764 -2042.150857 -2054.005757 -1887.391450
103515  gdb_103516               COC1(C)C=CC2NC12       2.80208    1.384160    1.325380   1.8738   80.21 -0.2309  0.0056  0.2364  1099.0847  0.170398 -403.110425 -403.101635 -403.100691 -403.144041  33.689 -1902.342479 -1914.602123 -1925.864027 -1767.188336
103516  gdb_103517               COC1(C)C=CC2OC12       2.85202    1.387100    1.329900   2.7722   75.94 -0.2492 -0.0080  0.2412  1079.5778  0.157613 -422.993497 -422.984779 -422.983835 -423.027020  32.976 -1841.240045 -1852.656317 -1863.325225 -1712.765108
103517  gdb_103518               OCC1(O)C=CC2CC12       3.03344    1.308440    1.242400   2.2863   76.10 -0.2305  0.0187  0.2492  1098.3096  0.159459 -423.012518 -423.004185 -423.003241 -423.044960  33.131 -1853.175894 -1864.833756 -1875.502664 -1724.022619
103518  gdb_103519               OCC1(O)C=CC2NC12       3.02879    1.331780    1.265100   1.4919   72.44 -0.2346  0.0116  0.2462  1069.6107  0.147996 -439.051490 -439.043244 -439.042300 -439.083941  32.368 -1729.027003 -1739.850279 -1749.926191 -1606.256750
103519  gdb_103520               OCC1(O)C=CC2OC12       3.05417    1.340760    1.277850   1.5774   68.22 -0.2446 -0.0029  0.2417  1047.1192  0.135186 -458.933937 -458.925764 -458.924819 -458.966400  31.644 -1667.532376 -1677.512907 -1686.995196 -1551.507217
103520  gdb_103521                CC1(CO)C=CCC1=O       2.38149    1.442650    1.179150   1.8507   76.63 -0.2393 -0.0185  0.2208  1130.0999  0.157732 -423.053809 -423.044499 -423.043555 -423.087917  34.402 -1879.086368 -1890.131154 -1900.800062 -1750.978523
103521  gdb_103522                CC1(CO)C=CNC1=O       2.43978    1.472000    1.206560   2.5103   73.14 -0.2156  0.0006  0.2162  1091.1507  0.147040 -439.126100 -439.116928 -439.115984 -439.159794  33.955 -1775.845450 -1786.087652 -1796.163564 -1653.855190
103522  gdb_103523                CC1(CO)N=CNC1=N       2.44447    1.515440    1.239640   4.8813   74.38 -0.2373 -0.0110  0.2263  1073.0810  0.148305 -435.290620 -435.281775 -435.280830 -435.323909  33.263 -1718.208121 -1728.654891 -1738.730175 -1595.603530
103523  gdb_103524                CC1(CO)N=CNC1=O       2.47172    1.508890    1.240800   3.8387   69.23 -0.2529 -0.0234  0.2295  1055.2981  0.136327 -455.193561 -455.184932 -455.183988 -455.226725  32.084 -1669.573663 -1679.267422 -1688.750338 -1553.628198
103524  gdb_103525                CC1(CO)N=COC1=O       1.99099    1.696570    1.600870   2.8512   64.42 -0.2739 -0.0314  0.2424   975.7418  0.123685 -475.069089 -475.060617 -475.059673 -475.102163  30.983 -1603.737301 -1612.641027 -1621.530947 -1494.472924
103525  gdb_103526                CCC1(C)C=CCC1=O       2.32272    1.415520    1.167960   2.4099   83.78 -0.2358 -0.0147  0.2211  1189.9588  0.181323 -387.131203 -387.121745 -387.120801 -387.165505  35.612 -2063.985033 -2076.714680 -2088.569580 -1922.883986
103526  gdb_103527                CCC1(C)C=CNC1=O       2.38782    1.441860    1.193220   3.0371   80.23 -0.2152  0.0009  0.2161  1151.0999  0.170673 -403.203517 -403.194222 -403.193278 -403.237282  35.141 -1960.758547 -1972.701298 -1983.963202 -1825.697902
103527  gdb_103528                CCC1(C)N=CNC1=N       2.41460    1.475690    1.219000   3.2356   81.51 -0.2307 -0.0008  0.2299  1135.8510  0.171293 -399.365153 -399.355850 -399.354906 -399.398918  35.009 -1901.311482 -1913.248586 -1924.510490 -1765.890647
103528  gdb_103529                CCC1(C)N=CNC1=O       2.43447    1.472910    1.223590   2.3066   76.26 -0.2427 -0.0133  0.2294  1116.8254  0.159376 -419.268778 -419.259706 -419.258762 -419.302386  33.801 -1853.106241 -1864.299746 -1874.968654 -1724.324451
103529  gdb_103530                CCC1(C)N=COC1=O       1.96432    1.631970    1.590830   1.7749   71.27 -0.2696 -0.0253  0.2444  1027.7473  0.146798 -439.145892 -439.137033 -439.136089 -439.179400  32.542 -1788.265108 -1798.703720 -1808.779632 -1666.158132
103530  gdb_103531                CCC1(O)C=CCC1=O       2.40361    1.440430    1.173450   3.1583   77.12 -0.2334 -0.0270  0.2063  1145.9137  0.157577 -423.055747 -423.046475 -423.045531 -423.090046  34.491 -1880.302481 -1891.371112 -1902.040020 -1752.314490
103531  gdb_103532                CCC1(O)C=CNC1=O       2.48237    1.462220    1.193840   4.0480   73.61 -0.2248 -0.0200  0.2047  1109.9006  0.146751 -439.126415 -439.117272 -439.116327 -439.160123  34.123 -1776.043115 -1786.303515 -1796.378799 -1654.061641
103532  gdb_103533                COC1(C)C=CCC1=O       2.25507    1.557150    1.266670   3.3687   77.46 -0.2387 -0.0227  0.2160  1106.1565  0.156934 -423.041752 -423.032397 -423.031452 -423.076222  34.221 -1871.520492 -1882.537040 -1893.205321 -1743.639806
103533  gdb_103534                COC1(C)C=CNC1=O       2.39892    1.546260    1.265630   3.8611   74.03 -0.2229 -0.0153  0.2075  1079.0596  0.146101 -439.112121 -439.102869 -439.101925 -439.146347  33.826 -1767.073502 -1777.265503 -1787.341415 -1645.417077
103534  gdb_103535                OCC1(O)C=CCC1=O       2.54769    1.449310    1.165310   2.8130   69.82 -0.2390 -0.0284  0.2106  1093.4213  0.134424 -458.977459 -458.968616 -458.967671 -459.011209  32.832 -1694.842823 -1704.402923 -1713.885211 -1579.625268
103535  gdb_103536                OCC1(O)C=CNC1=O       2.55270    1.478280    1.198220   4.2212   66.55 -0.2292 -0.0274  0.2018  1054.4269  0.123793 -475.050319 -475.041655 -475.040711 -475.083525  32.387 -1591.958958 -1600.742201 -1609.632121 -1482.777412
103536  gdb_103537                 CC1(CO)C=CCC1O       2.39939    1.399980    1.155380   1.5961   79.26 -0.2431  0.0215  0.2646  1165.6202  0.181595 -424.229039 -424.219470 -424.218526 -424.262919  36.592 -1988.702150 -2001.361517 -2013.216417 -1847.080272
103537  gdb_103538                 CC1CC=CC1(C)CO       2.27260    1.368840    1.087470   1.4943   86.24 -0.2386  0.0204  0.2591  1246.2612  0.205189 -388.303832 -388.294010 -388.293066 -388.337970  37.888 -2171.968664 -2186.247004 -2199.287896 -2017.393744
103538  gdb_103539                 CC1CC=CC1(O)CO       2.39868    1.421050    1.105870   2.2163   79.73 -0.2385  0.0259  0.2644  1190.3046  0.181682 -424.236023 -424.226515 -424.225571 -424.269906  36.461 -1993.084673 -2005.782318 -2017.637218 -1851.464677
103539  gdb_103540                 CC1OC=NC1(C)CO       2.49768    1.398470    1.150500   2.1838   74.75 -0.2502  0.0137  0.2640  1152.3536  0.170721 -440.305840 -440.296673 -440.295728 -440.339827  34.613 -1888.291298 -1900.313743 -1911.575019 -1753.113936
103540  gdb_103541                 CCC1(C)C=CCC1C       2.02140    1.423400    1.184520   0.1487   93.48 -0.2346  0.0272  0.2619  1268.2850  0.228550 -352.379958 -352.369898 -352.368954 -352.414174  39.206 -2356.071647 -2371.978372 -2386.205256 -2188.430735
103541  gdb_103542                 CCC1(C)C=CCC1O       2.39749    1.333400    1.162430   1.3590   86.33 -0.2441  0.0188  0.2630  1227.3387  0.205218 -388.305922 -388.296228 -388.295284 -388.339870  37.787 -2173.280158 -2187.638819 -2200.679711 -2018.586011
103542  gdb_103543                 CCC1(C)N=COC1C       2.24851    1.412390    1.217380   1.5848   81.96 -0.2436  0.0254  0.2690  1192.0835  0.193555 -404.379327 -404.369633 -404.368689 -404.413790  36.487 -2070.738284 -2084.207765 -2096.655661 -1922.744679
103543  gdb_103544                 CCC1(O)C=CCC1C       2.10846    1.440220    1.174890   1.3230   86.46 -0.2421  0.0221  0.2641  1227.7215  0.204664 -388.309346 -388.299418 -388.298474 -388.343650  38.182 -2175.428748 -2189.640572 -2202.681464 -2020.957995
103544  gdb_103545                 CCC1(O)C=CCC1O       2.17399    1.449570    1.194300   1.1604   79.62 -0.2447  0.0193  0.2640  1176.9648  0.180876 -424.233679 -424.223809 -424.222865 -424.268153  37.157 -1991.613792 -2004.084278 -2015.939178 -1850.364654
103545  gdb_103546                 COC1(C)C=CCC1C       2.02908    1.551380    1.279390   0.9521   87.15 -0.2428  0.0158  0.2586  1182.3522  0.204387 -388.299601 -388.289678 -388.288734 -388.333896  37.730 -2169.313673 -2183.528635 -2196.569527 -2014.837273
103546  gdb_103547                 COC1(C)C=CCC1O       2.05533    1.585740    1.321130   2.3954   79.82 -0.2480  0.0062  0.2542  1123.4688  0.181224 -424.228370 -424.218825 -424.217881 -424.262483  36.179 -1988.282347 -2000.956774 -2012.811674 -1846.806678
103547  gdb_103548                 OCC1(O)C=CCC1O       2.28426    1.470320    1.190430   1.6710   72.36 -0.2417  0.0235  0.2652  1120.4372  0.158240 -460.158917 -460.149631 -460.148687 -460.192723  35.250 -1808.366731 -1819.425950 -1830.094858 -1679.813355
103548  gdb_103549               CC1(CO)CC(=O)C1O       2.75001    1.161080    1.017370   1.8289   71.89 -0.2511 -0.0272  0.2239  1226.7826  0.156081 -460.161270 -460.151290 -460.150346 -460.196051  36.342 -1809.843260 -1820.466987 -1831.135895 -1681.901705
103549  gdb_103550               CC1(CO)NC(=N)C1O       2.68119    1.220410    1.031340   2.0987   73.43 -0.2470  0.0148  0.2617  1215.4678  0.157784 -456.329922 -456.320115 -456.319170 -456.364429  36.292 -1754.798798 -1765.530457 -1776.198737 -1626.325115
103550  gdb_103551               CC1(CO)NC(=O)C1O       2.63772    1.228100    1.025360   1.3955   68.47 -0.2548  0.0082  0.2630  1199.8510  0.145344 -476.233567 -476.223706 -476.222762 -476.268321  35.630 -1706.606107 -1716.415328 -1726.491240 -1585.024983
103551  gdb_103552               CC1(CO)OC(=N)C1N       2.49361    1.286880    1.047140   0.6810   73.04 -0.2495  0.0161  0.2656  1208.4412  0.158477 -456.338251 -456.328557 -456.327613 -456.372670  35.813 -1760.025321 -1770.827888 -1781.496796 -1631.496417
103552  gdb_103553               CC1(CO)OC(=N)C1O       2.58727    1.288060    1.054530   0.1521   69.45 -0.2720  0.0084  0.2804  1181.2587  0.145262 -476.216533 -476.206795 -476.205850 -476.251279  35.190 -1695.917119 -1705.803523 -1715.878807 -1574.330975
103553  gdb_103554               CC1(CO)OC(=O)C1N       2.48666    1.290510    1.047230   2.3419   67.96 -0.2480 -0.0013  0.2467  1189.1576  0.146434 -476.241966 -476.232443 -476.231499 -476.276232  34.821 -1711.876555 -1721.897874 -1731.973786 -1589.989207
103554  gdb_103555               CC1(CO)OC(=O)C1O       2.54752    1.302960    1.055630   2.1443   64.48 -0.2688 -0.0080  0.2608  1161.1569  0.133251 -496.118721 -496.109177 -496.108233 -496.153236  34.145 -1646.810147 -1655.929735 -1665.412651 -1531.816612
103555  gdb_103556               CC1C(=N)OC1(C)CO       2.45953    1.294590    1.044240   1.5202   76.41 -0.2617  0.0244  0.2861  1231.4819  0.169356 -440.294724 -440.285028 -440.284084 -440.329079  36.134 -1881.315908 -1893.006400 -1904.268304 -1746.369470
103556  gdb_103557               CC1C(=O)CC1(C)CO       2.59217    1.162430    0.995380   3.6868   79.06 -0.2347 -0.0129  0.2219  1286.0556  0.179494 -424.237670 -424.227468 -424.226524 -424.272695  37.622 -1994.118180 -2006.380334 -2018.235234 -1853.214800
103557  gdb_103558               CC1C(=O)CC1(O)CO       2.75480    1.179350    0.997280   4.6419   72.28 -0.2352 -0.0143  0.2209  1240.9587  0.156041 -460.168063 -460.158214 -460.157270 -460.202885  36.196 -1814.105929 -1824.811860 -1835.480768 -1686.190102
103558  gdb_103559               CC1C(=O)NC1(C)CO       2.51051    1.225010    1.012830   2.2027   75.52 -0.2477  0.0240  0.2717  1252.9311  0.169069 -440.312046 -440.302057 -440.301113 -440.346785  36.829 -1892.185619 -1903.692251 -1914.954155 -1757.480144
103559  gdb_103560               CC1C(=O)OC1(C)CO       2.46513    1.295730    1.045020   3.1471   71.31 -0.2715  0.0068  0.2783  1211.8999  0.157317 -460.199198 -460.189652 -460.188707 -460.233446  35.124 -1833.643421 -1844.539488 -1855.207768 -1705.367404
103560  gdb_103561               CCC1(C)CC(=O)C1C       2.21552    1.196870    1.102650   2.8987   85.85 -0.2340 -0.0121  0.2219  1306.4016  0.202974 -388.314672 -388.304269 -388.303324 -388.349714  38.925 -2178.770861 -2192.684618 -2205.724883 -2024.763210
103561  gdb_103562               CCC1(C)CC(=O)C1O       2.22762    1.241910    1.161010   2.2799   78.70 -0.2475 -0.0244  0.2230  1233.1959  0.179591 -424.238777 -424.228626 -424.227682 -424.273511  37.610 -1994.812833 -2007.106989 -2018.961889 -1853.726847
103562  gdb_103563               CCC1(C)CC(=O)N1C       2.47683    1.231190    1.083720   3.9742   83.38 -0.2365  0.0415  0.2780  1267.1941  0.192440 -404.387033 -404.376715 -404.375771 -404.422150  37.724 -2075.573869 -2088.651784 -2101.099680 -1927.990655
103563  gdb_103564               CCC1(C)NC(=O)C1C       2.36001    1.187550    1.078960   3.8863   82.86 -0.2392  0.0389  0.2781  1295.7946  0.192382 -404.388923 -404.378593 -404.377649 -404.424101  38.298 -2076.759861 -2089.830246 -2102.278142 -1929.214925
103564  gdb_103565               CCC1(C)NC(=O)C1O       2.36414    1.210900    1.136360   2.9956   75.69 -0.2486  0.0210  0.2696  1230.0921  0.168620 -440.311963 -440.301779 -440.300835 -440.347043  37.120 -1892.133535 -1903.517804 -1914.779708 -1757.642041
103565  gdb_103566               CCC1(C)OC(=N)C1C       2.31165    1.238100    1.123510   2.9065   83.66 -0.2550  0.0329  0.2878  1274.0361  0.192522 -404.370872 -404.360769 -404.359825 -404.405612  37.733 -2065.432696 -2078.645525 -2091.093421 -1917.612911
103566  gdb_103567               CCC1(C)OC(=N)C1N       2.28980    1.255160    1.145370   1.7835   80.19 -0.2439  0.0239  0.2678  1242.6525  0.181618 -420.414899 -420.404792 -420.403847 -420.449761  37.410 -1944.455863 -1956.777002 -1968.631275 -1803.090008
103567  gdb_103568               CCC1(C)OC(=N)C1O       2.33547    1.258370    1.172530   1.7510   76.60 -0.2663  0.0159  0.2822  1211.8205  0.168605 -440.294187 -440.284161 -440.283217 -440.329035  36.674 -1880.978935 -1892.462350 -1903.724254 -1746.341859
103568  gdb_103569               CCC1(C)OC(=O)C1C       2.31776    1.239910    1.123630   4.2532   78.48 -0.2637  0.0158  0.2795  1254.1797  0.180511 -424.275437 -424.265485 -424.264541 -424.310092  36.707 -2017.817313 -2030.236344 -2042.091244 -1876.681754
103569  gdb_103570               CCC1(C)OC(=O)C1N       2.29596    1.255840    1.142260   3.2667   75.03 -0.2422  0.0070  0.2491  1224.3067  0.169761 -440.318570 -440.308692 -440.307748 -440.353176  36.331 -1896.279487 -1907.855773 -1919.117677 -1761.490554
103570  gdb_103571               CCC1(C)OC(=O)C1O       2.34162    1.262480    1.168590   2.8787   71.51 -0.2665 -0.0009  0.2656  1193.2879  0.156491 -460.196438 -460.186496 -460.185552 -460.231450  35.677 -1831.911497 -1842.559069 -1853.227977 -1704.114896
103571  gdb_103572               CCC1(O)CC(=O)C1C       2.32878    1.200330    1.090730   3.0339   78.80 -0.2354 -0.0154  0.2201  1266.7012  0.179267 -424.243421 -424.233276 -424.232332 -424.278220  37.806 -1997.726985 -2010.024906 -2021.879806 -1856.681787
103572  gdb_103573               CCC1(O)CC(=O)C1O       2.35345    1.231540    1.146170   2.8163   71.57 -0.2494 -0.0302  0.2192  1197.5656  0.155745 -460.166095 -460.156199 -460.155255 -460.200623  36.518 -1812.870991 -1823.547429 -1834.216337 -1684.770676
103573  gdb_103574               CN1C(=O)CC1(C)CO       2.49393    1.260660    1.104180   2.4474   76.25 -0.2412  0.0349  0.2761  1203.3978  0.168878 -440.310050 -440.299886 -440.298942 -440.345145  36.532 -1890.933111 -1902.329929 -1913.591833 -1756.451029
103574  gdb_103575               COC1(C)CC(=O)C1C       2.28609    1.269600    1.171290   3.4238   79.49 -0.2355 -0.0134  0.2221  1224.3385  0.178922 -424.232748 -424.222564 -424.221620 -424.267687  37.432 -1991.029581 -2003.303030 -2015.157930 -1850.072235
103575  gdb_103576               COC1(C)CC(=O)C1O       2.24814    1.326950    1.226010   4.2532   72.19 -0.2302 -0.0218  0.2084  1158.0983  0.155774 -460.156076 -460.146323 -460.145379 -460.190422  35.927 -1806.583978 -1817.350150 -1828.019058 -1678.369457
103576  gdb_103577               OCC1(O)CC(=O)C1O       2.47142    1.245860    1.146620   2.6071   64.57 -0.2485 -0.0314  0.2171  1138.7869  0.132774 -496.090406 -496.080964 -496.080020 -496.124504  34.773 -1629.042229 -1638.225824 -1647.708740 -1513.787024
103577  gdb_103578              CC1(CO)CC(=O)C=C1       3.30072    1.062890    1.023020   3.7937   78.28 -0.2352 -0.0420  0.1932  1243.7823  0.158258 -423.061016 -423.051908 -423.050964 -423.095127  34.086 -1883.608826 -1894.780368 -1905.449276 -1755.502863
103578  gdb_103579              CC1(CO)NC(=O)C=C1       2.85435    1.216060    1.085480   2.9764   74.56 -0.2477 -0.0342  0.2135  1173.6875  0.147751 -439.130971 -439.122226 -439.121281 -439.164180  33.327 -1778.902046 -1789.412195 -1799.487479 -1656.607445
103579  gdb_103580              CC1(CO)OC(=N)C=C1       2.77456    1.309660    1.134050   3.9099   76.70 -0.2469 -0.0387  0.2082  1143.6362  0.147486 -439.108863 -439.100281 -439.099337 -439.141934  32.829 -1765.029077 -1775.641510 -1785.717422 -1642.647880
103580  gdb_103581              CC1(CO)OC(=O)C=C1       2.80176    1.300920    1.131520   3.8761   70.83 -0.2737 -0.0498  0.2239  1124.6351  0.135349 -459.014109 -459.005687 -459.004743 -459.047062  31.836 -1717.841028 -1727.665309 -1737.148225 -1602.123348
103581  gdb_103582              CCC1(C)CC(=O)C=C1       3.18130    1.044520    1.011760   3.7141   85.42 -0.2345 -0.0434  0.1911  1310.6543  0.181765 -387.137018 -387.127704 -387.126760 -387.171429  35.342 -2067.633997 -2080.454006 -2092.308906 -1926.601350
103582  gdb_103583              CCC1(C)NC(=O)C=C1       2.81407    1.193910    1.068090   4.3977   81.72 -0.2400 -0.0253  0.2147  1237.3994  0.170705 -403.207672 -403.198461 -403.197517 -403.241488  35.018 -1963.365847 -1975.361309 -1986.623213 -1828.337205
103583  gdb_103584              CCC1(C)OC(=O)C=C1       2.76792    1.267190    1.114060   4.7134   77.88 -0.2649 -0.0410  0.2239  1188.4150  0.158365 -423.090085 -423.081218 -423.080274 -423.123497  33.521 -1901.849885 -1913.172657 -1923.841565 -1773.305293
103584  gdb_103585              CCC1(O)CC(=O)C=C1       3.38691    1.049380    1.015270   2.4567   78.30 -0.2410 -0.0542  0.1867  1265.0034  0.158029 -423.064919 -423.055846 -423.054902 -423.099069  34.231 -1886.057993 -1897.251499 -1907.920407 -1757.976504
103585  gdb_103586              COC1(C)CC(=O)C=C1       3.40369    1.080690    1.045660   4.0300   78.84 -0.2395 -0.0502  0.1893  1240.2549  0.157581 -423.051977 -423.042851 -423.041907 -423.086257  33.883 -1877.936772 -1889.097019 -1899.765927 -1749.936858
103586  gdb_103587              COC1(C)OC(=N)C=C1       2.90136    1.312550    1.170320   3.1606   76.67 -0.2550 -0.0379  0.2171  1138.1550  0.146502 -439.103493 -439.094696 -439.093752 -439.136918  32.938 -1761.659354 -1772.136872 -1782.212784 -1639.500294
103587  gdb_103588              COC1(C)OC(=O)C=C1       2.92946    1.306030    1.167740   3.9864   70.68 -0.2701 -0.0494  0.2207  1118.7042  0.134327 -459.007936 -458.999287 -458.998343 -459.041262  31.977 -1713.967415 -1723.649251 -1733.132167 -1598.483796
103588  gdb_103589              OCC1(O)CC(=O)C=C1       3.51263    1.069380    1.028560   4.5997   71.08 -0.2392 -0.0466  0.1926  1198.6403  0.134978 -458.989260 -458.980627 -458.979683 -459.022716  32.554 -1702.248057 -1711.939933 -1721.422849 -1586.846014
103589  gdb_103590              CC1(CC(C1)(C)CO)C       2.66224    1.093550    0.940080   1.4271   88.75 -0.2560  0.0660  0.3220  1409.4890  0.226571 -389.491210 -389.480445 -389.479501 -389.526629  41.261 -2289.207425 -2304.671130 -2318.898014 -2122.065383
103590  gdb_103591              CC1(C)CC(C)(CO)O1       2.60721    1.226840    1.042760   2.5525   81.66 -0.2443  0.0706  0.3149  1290.3158  0.202957 -425.430448 -425.420121 -425.419177 -425.465070  39.489 -2114.745491 -2128.706311 -2141.747203 -1960.218262
103591  gdb_103592              CC1(CC(C1)(CO)O)C       2.80837    1.098710    0.955740   2.4225   81.47 -0.2549  0.0587  0.3136  1354.2229  0.203261 -425.422377 -425.412083 -425.411138 -425.456858  39.841 -2109.680865 -2123.662393 -2136.702658 -1955.065158
103592  gdb_103593              CC1(O)CC(C)(CO)C1       2.69333    1.103960    0.948320   1.7643   81.77 -0.2499  0.0680  0.3180  1355.5331  0.202816 -425.419708 -425.409184 -425.408240 -425.454980  40.193 -2108.006044 -2121.843245 -2134.884137 -1953.886696
103593  gdb_103594              CC1(O)CC(O)(CO)C1       3.30672    1.049450    0.961030   3.6520   75.16 -0.2427  0.0556  0.2983  1313.5823  0.180032 -461.352585 -461.342761 -461.341817 -461.386519  38.246 -1929.552524 -1942.051249 -1953.906149 -1787.708508
103594  gdb_103595              CCC1(CC(C1)(C)C)C       2.67621    1.066740    0.928070   0.0368   95.96 -0.2687  0.0729  0.3416  1476.8186  0.250108 -353.568078 -353.557144 -353.556200 -353.603498  42.470 -2473.776020 -2490.911408 -2506.324284 -2293.519667
103595  gdb_103596              CCC1(C)CC(C)(C)O1       2.61612    1.183670    1.011510   1.4033   88.93 -0.2374  0.0753  0.3126  1367.0123  0.225822 -389.505566 -389.494733 -389.493788 -389.540775  41.301 -2298.215944 -2313.636978 -2327.863235 -2130.942125
103596  gdb_103597              CCC1(C)CC(C)(O)C1       2.65182    1.127960    0.959400   1.3074   89.09 -0.2503  0.0711  0.3214  1399.8286  0.226228 -389.497368 -389.486663 -389.485719 -389.532229  41.523 -2293.071626 -2308.572981 -2322.799865 -2125.579433
103597  gdb_103598              CCC1(CC(C1)(C)C)O       2.93307    1.047100    0.937910   1.3382   89.10 -0.2494  0.0678  0.3172  1433.7360  0.226212 -389.498733 -389.488007 -389.487063 -389.533681  41.508 -2293.928175 -2309.416353 -2323.643237 -2126.490577
103598  gdb_103599              CCC1(O)CC(C)(O)C1       3.03263    1.046110    0.942360   0.3898   82.02 -0.2482  0.0667  0.3149  1382.7140  0.202633 -425.427418 -425.416976 -425.416032 -425.462030  40.372 -2112.844138 -2126.732795 -2139.773687 -1958.310634
103599  gdb_103600              CC1(CC(C1)(C)OC)C       2.79671    1.110330    0.962020   1.0229   89.37 -0.2404  0.0784  0.3187  1399.9614  0.225871 -389.486841 -389.476091 -389.475147 -389.521984  41.119 -2286.465838 -2301.938955 -2316.165839 -2119.150604
103600  gdb_103601              COC1(C)CC(C)(O)C1       2.73900    1.233880    1.027550   2.4339   82.33 -0.2437  0.0733  0.3170  1292.4725  0.202666 -425.417417 -425.407187 -425.406242 -425.451605  39.641 -2106.568421 -2120.590109 -2133.630374 -1951.768853
103601  gdb_103602               CC1(CO)CC(O)C1=O       2.67496    1.264140    1.102970   2.2141   71.80 -0.2377 -0.0417  0.1960  1173.6303  0.157068 -460.160101 -460.150422 -460.149477 -460.194559  35.591 -1809.109702 -1819.922310 -1830.590590 -1680.965462
103602  gdb_103603               CC1CC(C)(CO)C1=O       2.52878    1.246190    1.077280   3.2468   79.00 -0.2407 -0.0264  0.2142  1248.9070  0.180515 -424.242702 -424.232698 -424.231754 -424.277485  36.882 -1997.275806 -2009.662206 -2021.517106 -1856.220568
103603  gdb_103604               CC1CC(O)(CO)C1=O       2.71138    1.236220    1.063650   2.2154   71.99 -0.2309 -0.0341  0.1968  1213.9086  0.157166 -460.168340 -460.158750 -460.157806 -460.202896  35.306 -1814.279749 -1825.148205 -1835.817113 -1686.197004
103604  gdb_103605               CC1NC(C)(CO)C1=O       2.48565    1.271570    1.118390   3.0691   75.72 -0.2396 -0.0319  0.2077  1213.4700  0.168977 -440.284413 -440.274534 -440.273590 -440.318951  36.412 -1874.845662 -1886.421321 -1897.683225 -1740.014059
103605  gdb_103606               CC1OC(C)(CO)C1=O       2.22394    1.363650    1.126550   1.6240   72.38 -0.2502 -0.0345  0.2157  1188.8397  0.156118 -460.167307 -460.157445 -460.156500 -460.202104  35.637 -1813.631532 -1824.329305 -1834.997586 -1685.700017
103606  gdb_103607               CCC1(C)CC(C)C1=O       2.45300    1.120920    1.037760   2.5561   86.20 -0.2286 -0.0132  0.2154  1358.8952  0.203302 -388.316534 -388.305959 -388.305014 -388.352117  38.797 -2179.939283 -2193.745109 -2206.785373 -2026.271114
103607  gdb_103608               CCC1(C)CC(O)C1=O       2.63639    1.197950    1.030120   2.2890   78.84 -0.2429 -0.0268  0.2161  1274.4420  0.179800 -424.237834 -424.227549 -424.226605 -424.272857  37.600 -1994.221092 -2006.431162 -2018.286062 -1853.316456
103608  gdb_103609               CCC1(C)CN(C)C1=O       2.56316    1.201290    1.074080   3.3287   84.34 -0.2386  0.0409  0.2795  1295.0906  0.192768 -404.385723 -404.375270 -404.374326 -404.421041  37.510 -2074.751832 -2087.745033 -2100.192929 -1927.294747
103609  gdb_103610               CCC1(C)NC(C)C1=O       2.34343    1.200370    1.071150   2.4600   83.12 -0.2347 -0.0194  0.2153  1309.8613  0.191832 -404.359943 -404.349509 -404.348565 -404.395290  38.204 -2058.574650 -2071.579774 -2084.027670 -1911.135763
103610  gdb_103611               CCC1(C)OC(C)C1=O       2.23709    1.295870    1.108390   1.1331   79.46 -0.2441 -0.0255  0.2186  1260.0020  0.179096 -424.244441 -424.234092 -424.233148 -424.279865  37.373 -1998.367044 -2010.536953 -2022.391854 -1857.714039
103611  gdb_103612               CCC1(O)CC(C)C1=O       2.61988    1.186580    1.048700   1.4326   79.13 -0.2265 -0.0251  0.2014  1288.5604  0.179681 -424.242017 -424.231745 -424.230801 -424.277371  37.601 -1996.845962 -2009.064190 -2020.919090 -1856.149032
103612  gdb_103613               CCC1(O)CC(O)C1=O       2.79430    1.192060    1.022150   1.9317   71.93 -0.2374 -0.0355  0.2019  1238.5413  0.156018 -460.162789 -460.152734 -460.151790 -460.197707  36.480 -1810.796446 -1821.373110 -1832.042018 -1682.940860
103613  gdb_103614               CCC1(O)CN(C)C1=O       2.69079    1.203580    1.071590   2.5013   77.16 -0.2397  0.0281  0.2679  1254.9442  0.168971 -440.311366 -440.301071 -440.300127 -440.346635  36.457 -1891.758912 -1903.073527 -1914.335431 -1757.386018
103614  gdb_103615               CN1CC(C)(CO)C1=O       2.59338    1.260810    1.098930   4.2008   77.09 -0.2497  0.0287  0.2784  1218.5909  0.169992 -440.310772 -440.300859 -440.299914 -440.345459  35.623 -1891.386172 -1902.940495 -1914.201772 -1756.648067
103615  gdb_103616               CN1CC(O)(CO)C1=O       2.76812    1.259320    1.083200   3.4464   70.11 -0.2384  0.0221  0.2605  1182.0945  0.146706 -476.236562 -476.227105 -476.226161 -476.270905  34.015 -1708.485496 -1718.548231 -1728.624143 -1586.646466
103616  gdb_103617               COC1(C)CC(C)C1=O       2.56164    1.235400    1.095830   2.0105   79.64 -0.2206 -0.0227  0.1979  1257.3392  0.179145 -424.231200 -424.220813 -424.219869 -424.266578  37.393 -1990.058197 -2002.204261 -2014.059161 -1849.376327
103617  gdb_103618               COC1(C)CC(O)C1=O       2.70983    1.248610    1.073900   2.1937   72.41 -0.2331 -0.0340  0.1991  1203.8972  0.155735 -460.151608 -460.141564 -460.140619 -460.186364  36.115 -1803.780268 -1814.363835 -1825.032115 -1675.823025
103618  gdb_103619               COC1(C)CN(C)C1=O       2.62918    1.249820    1.116550   2.5526   77.73 -0.2288  0.0304  0.2592  1227.0863  0.168742 -440.299269 -440.289030 -440.288086 -440.334418  36.047 -1884.167936 -1895.517691 -1906.779595 -1749.719740
103619  gdb_103620               OCC1(O)CC(O)C1=O       2.83743    1.236950    1.044950   1.4193   64.83 -0.2395 -0.0442  0.1954  1164.6240  0.133507 -496.088825 -496.079411 -496.078467 -496.123193  34.215 -1628.050138 -1637.251302 -1646.734218 -1512.964360
103620  gdb_103621                CC1(CO)CC(O)C1O       2.68616    1.158880    0.983300   2.0299   74.08 -0.2495  0.0523  0.3018  1275.1079  0.180451 -461.342069 -461.331891 -461.330947 -461.376849  38.116 -1922.953640 -1935.230226 -1947.085126 -1781.640496
103621  gdb_103622                CC1C(O)CC1(C)CO       2.55049    1.156730    0.968400   1.5720   81.04 -0.2514  0.0646  0.3160  1329.1285  0.203672 -425.413546 -425.403055 -425.402110 -425.448246  39.796 -2104.139333 -2117.997242 -2131.037507 -1949.661050
103622  gdb_103623                CC1C(O)CC1(O)CO       2.64516    1.214460    1.074230   3.7583   74.71 -0.2436  0.0545  0.2980  1228.1734  0.180798 -461.347901 -461.337998 -461.337054 -461.382114  37.719 -1926.613272 -1939.062423 -1950.917323 -1784.944330
103623  gdb_103624                CC1CC(C)(CO)C1C       2.06802    1.223470    1.138970   1.5217   88.09 -0.2546  0.0680  0.3226  1320.0610  0.227284 -389.485729 -389.474968 -389.474024 -389.520700  40.994 -2285.768048 -2301.234263 -2315.461147 -2118.344882
103624  gdb_103625                CC1CC(C)(CO)C1O       2.15704    1.225410    1.157130   1.5799   81.23 -0.2483  0.0604  0.3086  1267.7392  0.203454 -425.413314 -425.402646 -425.401702 -425.448469  39.882 -2103.993751 -2117.740591 -2130.781483 -1949.800985
103625  gdb_103626                CC1CC(O)(CO)C1C       2.16064    1.240720    1.143370   2.4830   80.89 -0.2526  0.0637  0.3163  1267.8799  0.203929 -425.418716 -425.408380 -425.407436 -425.453230  39.509 -2107.383555 -2121.338728 -2134.379620 -1952.788555
103626  gdb_103627                CC1CC(O)(CO)C1O       2.27810    1.221760    1.154190   2.9123   74.07 -0.2470  0.0548  0.3018  1224.2447  0.180529 -461.344137 -461.334038 -461.333094 -461.378577  38.214 -1924.251328 -1936.577488 -1948.432388 -1782.724831
103627  gdb_103628                CC1N(C)CC1(O)CO       2.59099    1.160230    0.980070   2.1006   79.14 -0.2231  0.0673  0.2904  1323.7085  0.192106 -441.459625 -441.449368 -441.448424 -441.494409  38.395 -1984.450149 -1997.565715 -2010.013611 -1836.401951
103628  gdb_103629                CC1OC(C)(CO)C1C       2.11533    1.303760    1.189330   2.6620   81.13 -0.2433  0.0731  0.3164  1248.7644  0.203707 -425.422160 -425.411799 -425.410855 -425.457025  39.045 -2109.544696 -2123.484181 -2136.525073 -1955.169952
103629  gdb_103630                CC1OC(C)(CO)C1O       2.16334    1.313270    1.211240   1.7317   74.20 -0.2514  0.0482  0.2996  1197.0585  0.180264 -461.347820 -461.337758 -461.336813 -461.382414  37.704 -1926.562444 -1938.911821 -1950.766094 -1785.132583
103630  gdb_103631                CCC1(C)CC(C)C1C       2.06399    1.191810    1.125290   0.0950   95.32 -0.2668  0.0761  0.3429  1381.5300  0.250714 -353.562889 -353.551951 -353.551006 -353.597938  42.221 -2470.519876 -2487.652754 -2503.065003 -2290.030717
103631  gdb_103632                CCC1(C)CC(C)C1O       2.11797    1.200210    1.144820   1.3986   88.11 -0.2451  0.0644  0.3095  1328.9511  0.227172 -389.491185 -389.480404 -389.479460 -389.526277  41.041 -2289.191738 -2304.645402 -2318.872286 -2121.844500
103632  gdb_103633                CCC1(C)CC(O)C1C       2.05018    1.266380    1.172580   1.2174   88.59 -0.2486  0.0733  0.3219  1302.1101  0.227191 -389.490383 -389.479703 -389.478759 -389.525110  40.992 -2288.688475 -2304.205518 -2318.432402 -2121.112197
103633  gdb_103634                CCC1(C)CC(O)C1O       2.54389    1.124600    1.052310   1.1909   81.19 -0.2465  0.0589  0.3054  1316.5276  0.203977 -425.419213 -425.408817 -425.407872 -425.454110  39.396 -2107.695427 -2121.612949 -2134.653214 -1953.340763
103634  gdb_103635                CCC1(C)OC(C)C1C       2.13632    1.224960    1.162750   1.5680   88.46 -0.2367  0.0772  0.3138  1325.7426  0.226580 -389.497598 -389.486721 -389.485777 -389.533349  40.815 -2293.215953 -2308.609376 -2322.836260 -2126.282244
103635  gdb_103636                CCC1(C)OC(C)C1O       2.18594    1.235690    1.185290   0.4516   81.42 -0.2453  0.0552  0.3005  1272.3828  0.203023 -425.424292 -425.413659 -425.412715 -425.459741  39.582 -2110.882545 -2124.651348 -2137.692240 -1956.874266
103636  gdb_103637                CCC1(O)CC(C)C1C       2.11694    1.214620    1.132010   1.2551   88.30 -0.2483  0.0733  0.3216  1331.0814  0.226733 -389.493877 -389.483054 -389.482109 -389.528944  41.285 -2290.880992 -2306.308301 -2320.534557 -2123.518066
103637  gdb_103638                CCC1(O)CC(C)C1O       2.20705    1.213800    1.161170   1.0321   81.38 -0.2452  0.0645  0.3097  1277.7624  0.203069 -425.420495 -425.409766 -425.408822 -425.455614  40.192 -2108.499893 -2122.208455 -2135.249347 -1954.284537
103638  gdb_103639                CCC1(O)CC(O)C1C       2.11338    1.279930    1.180270   1.9785   81.57 -0.2452  0.0731  0.3183  1254.2694  0.203355 -425.421143 -425.410655 -425.409711 -425.455727  39.961 -2108.906519 -2122.766311 -2135.807203 -1954.355445
103639  gdb_103640                CCC1(O)CC(O)C1O       2.69648    1.127480    1.045060   1.0668   74.21 -0.2483  0.0536  0.3018  1276.2955  0.179910 -461.348083 -461.337805 -461.336861 -461.383047  38.473 -1926.727479 -1938.941314 -1950.796214 -1785.529796
103640  gdb_103641                COC1(C)CC(C)C1C       2.46935    1.165820    1.074020   1.0142   89.00 -0.2400  0.0789  0.3189  1347.3186  0.226508 -389.484775 -389.473984 -389.473040 -389.519887  40.764 -2285.169405 -2300.616794 -2314.843678 -2117.834717
103641  gdb_103642                COC1(C)CC(C)C1O       2.11785    1.346370    1.274420   2.5194   81.48 -0.2394  0.0752  0.3146  1213.8945  0.203415 -425.414193 -425.403792 -425.402848 -425.448855  39.228 -2104.545332 -2118.459716 -2131.500608 -1950.043203
103642  gdb_103643                COC1(C)CC(O)C1C       2.05576    1.413980    1.283750   2.5353   81.84 -0.2444  0.0713  0.3157  1197.3273  0.203368 -425.412449 -425.402109 -425.401165 -425.446926  39.188 -2103.450956 -2117.403619 -2130.444511 -1948.832738
103643  gdb_103644                COC1(C)CC(O)C1O       2.59730    1.216820    1.118970   3.3521   74.27 -0.2432  0.0717  0.3149  1221.5042  0.180360 -461.342148 -461.332326 -461.331382 -461.376438  37.297 -1923.003213 -1935.503192 -1947.358092 -1781.382589
103644  gdb_103645                OCC1(O)CC(O)C1O       2.83290    1.131960    1.043240   2.4821   67.19 -0.2484  0.0500  0.2984  1219.3024  0.156926 -497.271149 -497.261242 -497.260297 -497.305840  36.817 -1742.117469 -1752.786377 -1763.454657 -1613.863414
103645  gdb_103646               CC1(CO)CC(O)C=C1       3.32263    1.050160    0.996850   2.1900   79.98 -0.2480  0.0135  0.2615  1286.4828  0.181584 -424.231004 -424.221304 -424.220360 -424.265574  36.659 -1989.935205 -2002.512368 -2014.367268 -1848.746308
103646  gdb_103647               CC1CC(C)(CO)C=C1       3.16109    0.995540    0.989980   1.2958   87.61 -0.2340  0.0290  0.2630  1377.2070  0.204905 -388.306209 -388.296234 -388.295290 -388.340809  37.957 -2173.460253 -2187.642584 -2200.683476 -2019.175242
103647  gdb_103648               CC1CC(O)(CO)C=C1       3.38126    1.001630    0.983900   2.6688   80.25 -0.2472  0.0073  0.2545  1333.9263  0.181898 -424.239216 -424.229797 -424.228852 -424.273236  36.267 -1995.088309 -2007.841802 -2019.696075 -1853.554282
103648  gdb_103649               CC1OC(C)(CO)C=C1       2.46991    1.360040    1.112270   2.5428   80.45 -0.2349  0.0090  0.2439  1207.0375  0.181151 -424.238700 -424.229240 -424.228296 -424.272698  36.154 -1994.764515 -2007.492280 -2019.347180 -1853.216682
103649  gdb_103650               CCC1(C)CC(C)C=C1       3.09527    0.977660    0.976800   0.1312   94.76 -0.2350  0.0273  0.2624  1446.6774  0.228315 -352.382685 -352.372504 -352.371560 -352.417512  39.256 -2357.782864 -2373.613661 -2387.840545 -2190.525360
103650  gdb_103651               CCC1(C)CC(O)C=C1       2.50485    1.179300    1.080680   1.7690   86.88 -0.2486  0.0103  0.2589  1294.9304  0.205166 -388.307181 -388.297306 -388.296362 -388.341906  37.881 -2174.070191 -2188.315273 -2201.356165 -2019.863620
103651  gdb_103652               CCC1(C)OC(C)C=C1       2.47069    1.296430    1.081220   1.2496   87.82 -0.2295  0.0185  0.2481  1282.7575  0.203904 -388.313488 -388.303504 -388.302560 -388.348117  37.994 -2178.027891 -2192.204574 -2205.245466 -2023.761078
103652  gdb_103653               CCC1(O)CC(C)C=C1       3.33178    0.989460    0.970620   1.1741   87.75 -0.2448  0.0140  0.2588  1402.3828  0.204577 -388.311927 -388.301912 -388.300968 -388.346539  38.223 -2177.048349 -2191.205580 -2204.246472 -2022.770869
103653  gdb_103654               CCC1(O)CC(O)C=C1       3.38114    0.988300    0.971670   2.5643   80.08 -0.2509  0.0014  0.2523  1345.6820  0.181222 -424.235547 -424.225857 -424.224913 -424.269984  36.903 -1992.785979 -2005.369417 -2017.224317 -1851.513623
103654  gdb_103655               COC1(C)CC(C)C=C1       3.13588    1.030370    1.025050   1.0580   88.24 -0.2418  0.0201  0.2619  1364.5998  0.204319 -388.300101 -388.290141 -388.289197 -388.334892  37.700 -2169.627428 -2183.819171 -2196.860063 -2015.462272
103655  gdb_103656               COC1(C)CC(O)C=C1       2.43872    1.393520    1.230940   2.5618   79.80 -0.2493  0.0013  0.2506  1154.4626  0.181505 -424.226456 -424.217045 -424.216100 -424.260364  35.996 -1987.081295 -1999.839808 -2011.694080 -1845.476986
103656  gdb_103657               COC1(C)OC(C)C=C1       2.51298    1.422590    1.174860   0.7046   80.47 -0.2482  0.0127  0.2610  1179.2590  0.180201 -424.236730 -424.227067 -424.226123 -424.271060  36.260 -1993.528322 -2006.128703 -2017.983603 -1852.188822
103657  gdb_103658               OCC1(O)CC(O)C=C1       3.43987    1.005920    0.988500   3.4388   73.00 -0.2452  0.0088  0.2540  1275.9932  0.158249 -460.160453 -460.151207 -460.150262 -460.194557  35.166 -1809.330585 -1820.414904 -1831.083185 -1680.964207
103658  gdb_103659               CCC1(C)CC(O1)=NC       2.94443    1.011070    0.915870   2.5040   85.95 -0.2423  0.0365  0.2788  1433.6361  0.191961 -404.364297 -404.353945 -404.353000 -404.399894  37.651 -2061.306824 -2074.363404 -2086.810672 -1914.024814
103659  gdb_103660               CN=C1CC(C)(CO)O1       2.96871    1.036490    0.931300   1.0880   78.72 -0.2502  0.0277  0.2779  1363.1343  0.168872 -440.287635 -440.277717 -440.276773 -440.322718  36.040 -1876.867496 -1888.418682 -1899.680586 -1742.377885
103660  gdb_103661               CC1(CO)CC(C1)C#C       2.58246    1.178410    0.962700   0.9946   84.76 -0.2508  0.0508  0.3016  1304.6401  0.180218 -387.045660 -387.035680 -387.034736 -387.080294  37.705 -2010.306030 -2022.708118 -2034.563018 -1869.413317
103661  gdb_103662               CC1(CO)CC(C1)C#N       2.59316    1.189470    0.971900   3.2848   79.37 -0.2744  0.0320  0.3064  1271.6425  0.170098 -403.154831 -403.145247 -403.144303 -403.189304  35.498 -1930.207644 -1941.969045 -1953.230949 -1795.591276
103662  gdb_103663               CC1(CO)CC(N1)C#N       3.02326    1.027420    0.901370   4.0904   76.16 -0.2568  0.0115  0.2683  1330.8017  0.159089 -419.197782 -419.188479 -419.187535 -419.232315  34.490 -1808.555612 -1819.604163 -1830.273071 -1680.354268
103663  gdb_103664               CC1(CO)CC(O1)C#C       2.69679    1.217680    0.996590   2.3115   77.51 -0.2525  0.0175  0.2700  1244.2981  0.156786 -422.975232 -422.965749 -422.964805 -423.009642  35.593 -1829.778593 -1840.714820 -1851.383728 -1701.860256
103664  gdb_103665               CC1(CO)CC(O1)C#N       2.72484    1.209890    0.995040   3.9729   72.25 -0.2699 -0.0035  0.2664  1222.0621  0.146339 -439.080499 -439.071314 -439.070370 -439.114829  33.665 -1747.230412 -1757.464456 -1767.540368 -1625.639248
103665  gdb_103666               CCC1(C)CC(C1)C#C       3.60145    0.878250    0.827050   0.9651   92.86 -0.2519  0.0523  0.3041  1519.7467  0.203553 -351.123649 -351.113423 -351.112479 -351.158555  39.080 -2195.578062 -2209.603516 -2222.644408 -2041.741094
103666  gdb_103667               CCC1(C)CC(C1)C#N       3.60395    0.879710    0.828740   4.4867   87.22 -0.2984  0.0326  0.3310  1487.9374  0.193454 -367.232624 -367.222780 -367.221836 -367.267373  36.893 -2115.356684 -2128.732666 -2141.180562 -1967.798571
103667  gdb_103668               CCC1(C)CC(N1)C#N       3.62348    0.907510    0.855660   5.0867   83.64 -0.2476  0.0196  0.2672  1442.0076  0.181903 -383.273053 -383.263318 -383.262374 -383.307680  36.314 -1992.122074 -2004.677274 -2016.532174 -1850.864778
103668  gdb_103669               CCC1(C)CC(O1)C#C       3.66301    0.948380    0.920340   1.6697   85.18 -0.2501  0.0263  0.2764  1395.8604  0.179704 -387.050718 -387.040737 -387.039793 -387.085858  37.354 -2013.479971 -2025.881431 -2037.736331 -1872.904777
103669  gdb_103670               CCC1(C)CC(O1)C#N       3.67926    0.953130    0.926090   4.4842   79.69 -0.2740  0.0051  0.2791  1362.9413  0.169404 -403.156925 -403.147295 -403.146351 -403.191859  35.310 -1931.521648 -1943.254183 -1954.516087 -1797.194561
103670  gdb_103671               CCC1(O)CC(C1)C#C       3.85580    0.874430    0.830720   1.8692   85.79 -0.2496  0.0499  0.2994  1476.9100  0.180044 -387.052822 -387.042911 -387.041967 -387.087320  37.875 -2014.800250 -2027.245636 -2039.100536 -1873.822195
103671  gdb_103672               CCC1(O)CC(C1)C#N       3.85863    0.875600    0.831770   5.1885   80.27 -0.2737  0.0315  0.3051  1445.9048  0.169903 -403.161413 -403.151885 -403.150941 -403.195738  35.693 -1934.337908 -1946.134450 -1957.396354 -1799.628669
103672  gdb_103673               COC1(C)CC(C1)C#C       3.77165    0.977520    0.928810   0.9549   85.12 -0.2450  0.0491  0.2941  1356.5940  0.179683 -387.041578 -387.031665 -387.030721 -387.076069  37.411 -2007.744538 -2020.188669 -2032.043569 -1866.762091
103673  gdb_103674               COC1(C)CC(C1)C#N       3.79087    0.981580    0.932990   3.7124   79.69 -0.2607  0.0302  0.2910  1325.9378  0.169526 -403.150264 -403.140722 -403.139777 -403.184629  35.245 -1927.341810 -1939.129567 -1950.390843 -1792.657671
103674  gdb_103675               OCC1(O)CC(C1)C#C       4.07845    0.875430    0.837310   2.7932   78.70 -0.2484  0.0500  0.2984  1414.4413  0.156934 -422.977315 -422.967799 -422.966855 -423.011469  36.223 -1831.085695 -1842.001214 -1852.670122 -1703.006715
103675  gdb_103676               OCC1(O)CC(C1)C#N       4.08605    0.876510    0.838740   6.0572   73.25 -0.2708  0.0313  0.3021  1383.0937  0.146787 -439.085852 -439.076727 -439.075783 -439.119830  34.025 -1750.589468 -1760.861163 -1770.937075 -1628.777421
103676  gdb_103677               CC1(CO)CC(C1)C=O       3.54268    0.836990    0.782230   3.3758   79.98 -0.2450 -0.0223  0.2227  1512.1583  0.180168 -424.223856 -424.213873 -424.212929 -424.259377  36.508 -1985.449771 -1997.849349 -2009.704249 -1844.857635
103677  gdb_103678               CC1(CO)CC(O1)C=O       2.74198    1.153040    0.992950   2.0023   71.64 -0.2498 -0.0376  0.2122  1252.0671  0.156442 -460.153829 -460.144282 -460.143338 -460.188946  34.562 -1805.173966 -1816.069404 -1826.738312 -1677.443254
103678  gdb_103679               CC1(CN(C1)C=O)CO       3.64257    0.888180    0.843580   4.3413   78.12 -0.2379  0.0294  0.2674  1428.5171  0.169499 -440.292493 -440.282555 -440.281611 -440.328383  35.235 -1879.915935 -1891.454571 -1902.716475 -1745.932723
103679  gdb_103680               CCC1(C)CC(C1)C=O       3.44808    0.842150    0.784250   3.1073   87.29 -0.2441 -0.0201  0.2240  1565.0347  0.203774 -388.301574 -388.291457 -388.290513 -388.336842  37.722 -2170.551748 -2184.644973 -2197.685865 -2016.685914
103680  gdb_103681               CCC1(C)CC(O1)C=O       3.72216    0.937090    0.903190   2.1880   79.02 -0.2414 -0.0294  0.2119  1396.7027  0.179294 -424.230175 -424.220107 -424.219163 -424.266075  36.326 -1989.415001 -2001.761240 -2013.616140 -1849.060690
103681  gdb_103682               CCC1(CN(C1)C=O)C       3.60013    0.871290    0.831030   4.4619   85.13 -0.2377  0.0295  0.2672  1501.0530  0.193051 -404.369783 -404.359663 -404.358718 -404.405859  36.457 -2064.749339 -2077.951500 -2090.398769 -1917.767905
103682  gdb_103683               CCC1(O)CC(C1)C=O       3.65976    0.839680    0.787050   3.4440   80.41 -0.2449 -0.0209  0.2240  1520.5577  0.179905 -424.231623 -424.221682 -424.220738 -424.266793  36.701 -1990.323634 -2002.749567 -2014.604467 -1849.511241
103683  gdb_103684               CCC1(CN(C1)C=O)O       3.69538    0.881920    0.840720   5.2277   78.11 -0.2395  0.0272  0.2667  1449.3811  0.169012 -440.297129 -440.287164 -440.286220 -440.333629  35.499 -1882.825067 -1894.346760 -1905.608664 -1749.224636
103684  gdb_103685               COC1(C)CC(C1)C=O       3.97949    0.861490    0.829990   3.1281   80.32 -0.2453 -0.0205  0.2248  1463.1613  0.179464 -424.218431 -424.208421 -424.207477 -424.253938  36.342 -1982.045535 -1994.428170 -2006.283070 -1841.444613
103685  gdb_103686               CC1(CN(C1)C=O)OC       3.85052    0.894860    0.860820   4.9744   78.57 -0.2400  0.0267  0.2666  1424.9268  0.168866 -440.286032 -440.276150 -440.275206 -440.321815  35.026 -1875.861599 -1887.435375 -1898.697279 -1741.811244
103686  gdb_103687               OCC1(O)CC(C1)C=O       3.90221    0.837580    0.792180   4.0100   73.42 -0.2451 -0.0208  0.2243  1458.0167  0.157011 -460.156052 -460.146576 -460.145632 -460.190720  34.939 -1806.568918 -1817.508910 -1828.177818 -1678.556455
103687  gdb_103688               C1C(CN1C=O)(CO)O       3.96178    0.879490    0.845750   5.2995   71.06 -0.2394  0.0273  0.2667  1387.0694  0.146175 -476.221448 -476.211971 -476.211027 -476.257228  33.709 -1699.001325 -1709.051509 -1719.127421 -1578.064026
103688  gdb_103689               CC1(CC1(O)CO)C#C       1.96136    1.591400    1.140730   1.1224   78.54 -0.2319  0.0435  0.2754  1154.9303  0.156055 -422.978335 -422.968363 -422.967419 -423.012763  37.736 -1831.725754 -1842.355129 -1853.024037 -1703.818712
103689  gdb_103690               CC1(CC1(O)CO)C#N       2.36585    1.337500    1.004690   3.3311   73.30 -0.2651  0.0328  0.2979  1207.9381  0.145262 -439.082517 -439.072662 -439.071718 -439.116886  36.106 -1748.496725 -1758.310338 -1768.386250 -1626.930034
103690  gdb_103691               CC1(CO)CC1(C)C#C       2.23276    1.331900    0.982070   0.8116   86.06 -0.2386  0.0534  0.2920  1285.5430  0.178747 -387.045059 -387.034343 -387.033399 -387.080134  39.828 -2009.928897 -2021.869139 -2033.724039 -1869.312915
103691  gdb_103692               CC1(CO)CC1(C)C#N       2.24383    1.345860    0.991350   3.1642   80.41 -0.2746  0.0355  0.3101  1255.3102  0.168681 -403.154218 -403.143892 -403.142947 -403.189091  37.599 -1929.822981 -1941.118770 -1952.380047 -1795.457616
103692  gdb_103693               CC1(CO)CC1(N)C#N       2.23779    1.348480    0.992380   4.6532   76.43 -0.2499  0.0257  0.2756  1232.3397  0.157388 -419.195039 -419.184696 -419.183752 -419.230130  37.446 -1806.834354 -1817.230296 -1827.899204 -1678.983161
103693  gdb_103694               CC1(CO)CC1(O)C#C       2.26292    1.335440    0.985870   0.9719   78.91 -0.2406  0.0317  0.2723  1242.7825  0.155140 -422.968553 -422.958214 -422.957270 -423.003366  38.494 -1825.587461 -1835.986540 -1846.655448 -1697.922010
103694  gdb_103695               CC1(CO)CC1(O)C#N       2.29560    1.349670    1.000000   2.4753   73.61 -0.2766  0.0148  0.2913  1209.1292  0.144763 -439.075359 -439.065325 -439.064381 -439.110004  36.421 -1744.005016 -1753.706305 -1763.782217 -1622.611517
103695  gdb_103696               CC1(CO)NC1(C)C#C       2.26946    1.358010    0.986500   2.3811   82.86 -0.2343  0.0369  0.2712  1261.2097  0.167257 -403.089764 -403.079134 -403.078190 -403.124922  39.024 -1889.377516 -1900.482543 -1911.744447 -1755.190991
103696  gdb_103697               CC1(CO)NC1(C)C#N       1.89981    1.816340    1.108330   3.1488   76.75 -0.2624  0.0114  0.2738  1145.9158  0.157707 -419.202555 -419.192666 -419.191722 -419.236802  36.317 -1811.550712 -1822.231543 -1832.900451 -1683.169901
103697  gdb_103698               CC1(CO)OC1(C)C#C       2.29483    1.374770    0.995320   1.8578   78.40 -0.2579  0.0220  0.2799  1239.7008  0.154779 -422.975936 -422.965587 -422.964643 -423.010870  38.045 -1830.220360 -1840.613164 -1851.282072 -1702.630837
103698  gdb_103699               CC1(CO)OC1(C)C#N       2.31218    1.379640    0.998990   3.4309   73.07 -0.2780  0.0021  0.2800  1214.6531  0.144332 -439.081407 -439.071364 -439.070420 -439.116232  36.076 -1747.800190 -1757.495832 -1767.571744 -1626.519643
103699  gdb_103700               CCC1(C)CC1(C)C#C       2.78965    1.127770    0.940260   0.8334   93.47 -0.2348  0.0557  0.2906  1374.2232  0.202345 -351.122950 -351.112064 -351.111120 -351.158227  41.015 -2195.139434 -2208.750731 -2221.791623 -2041.535271
103700  gdb_103701               CCC1(C)CC1(C)C#N       2.78264    1.138840    0.946980   4.3064   87.66 -0.2727  0.0378  0.3105  1343.8365  0.192219 -367.232414 -367.221883 -367.220938 -367.267577  38.822 -2115.224907 -2128.169791 -2140.617059 -1967.926582
103701  gdb_103702               CCC1(C)CC1(N)C#N       2.80838    1.150630    0.955470   5.1701   83.96 -0.2450  0.0316  0.2766  1314.2604  0.180792 -383.273242 -383.262713 -383.261769 -383.308452  38.732 -1992.240674 -2004.297631 -2016.152532 -1851.349215
103702  gdb_103703               CCC1(C)CC1(O)C#C       2.91994    1.133210    0.955410   1.0350   86.47 -0.2372  0.0365  0.2737  1323.9750  0.178482 -387.047508 -387.036918 -387.035974 -387.082477  39.835 -2011.465667 -2023.484974 -2035.339874 -1870.783169
103703  gdb_103704               CCC1(C)CC1(O)C#N       2.90997    1.143180    0.961540   3.7225   80.78 -0.2740  0.0178  0.2919  1294.5014  0.168276 -403.154686 -403.144477 -403.143533 -403.189483  37.669 -1930.116655 -1941.485863 -1952.747767 -1795.703600
103704  gdb_103705               CCC1(C)NC1(C)C#C       2.87005    1.144600    0.944660   1.0924   90.25 -0.2319  0.0380  0.2699  1348.5229  0.190876 -367.169038 -367.158249 -367.157305 -367.204457  40.218 -2075.455897 -2088.238883 -2100.686779 -1928.318214
103705  gdb_103706               CCC1(C)NC1(C)C#N       2.85691    1.156400    0.951090   3.2474   84.54 -0.2600  0.0184  0.2783  1318.8652  0.180601 -383.276639 -383.266198 -383.265254 -383.311901  38.110 -1994.372322 -2006.484500 -2018.339400 -1853.513494
103706  gdb_103707               CCC1(C)OC1(C)C#C       2.92418    1.160680    0.953640   1.6981   86.03 -0.2550  0.0284  0.2834  1324.8240  0.177789 -387.053017 -387.042224 -387.041279 -387.088718  39.630 -2014.922614 -2026.814537 -2038.668809 -1874.699453
103707  gdb_103708               CCC1(C)OC1(C)C#N       2.91744    1.168990    0.957450   4.1299   80.52 -0.2874  0.0083  0.2957  1297.7939  0.167424 -403.159383 -403.148896 -403.147952 -403.195089  37.607 -1933.064065 -1944.258825 -1955.520729 -1799.221415
103708  gdb_103709               CCC1(N)CC1(N)C#N       2.88958    1.159530    0.969790   2.9373   81.01 -0.2402  0.0244  0.2646  1284.6206  0.170006 -399.322446 -399.312016 -399.311072 -399.357838  38.148 -1874.512455 -1885.742356 -1897.004260 -1740.112577
103709  gdb_103710               CCC1(N)CC1(O)C#N       2.90720    1.163910    0.974100   2.9832   77.63 -0.2408  0.0145  0.2554  1264.4731  0.157163 -419.200533 -419.190421 -419.189477 -419.235141  37.374 -1810.281889 -1820.822785 -1831.491693 -1682.127608
103710  gdb_103711               CCC1(O)CC1(C)C#C       2.86200    1.146540    0.959910   2.0124   86.40 -0.2337  0.0557  0.2894  1325.6232  0.178304 -387.047480 -387.036770 -387.035826 -387.082570  40.030 -2011.448097 -2023.392103 -2035.247003 -1870.841527
103711  gdb_103712               CCC1(O)CC1(C)C#N       2.86714    1.155670    0.966500   5.3996   80.74 -0.2715  0.0377  0.3092  1296.1063  0.168127 -403.156803 -403.146443 -403.145498 -403.191767  37.859 -1931.445092 -1942.719546 -1953.980822 -1797.136830
103712  gdb_103713               CCC1(O)CC1(N)C#N       2.90214    1.162090    0.975650   3.5862   77.72 -0.2593  0.0308  0.2900  1268.1028  0.157534 -419.205391 -419.195365 -419.194421 -419.239901  37.153 -1813.330328 -1823.925190 -1834.594098 -1685.114551
103713  gdb_103714               CCC1(O)CC1(O)C#C       3.00976    1.146590    0.972180   1.9989   79.55 -0.2361  0.0370  0.2731  1278.2772  0.154582 -422.971183 -422.960812 -422.959868 -423.005876  38.785 -1827.237810 -1837.616808 -1848.285716 -1699.497057
103714  gdb_103715               CCC1(O)CC1(O)C#N       2.96306    1.162790    0.980720   3.7112   74.03 -0.2662  0.0156  0.2818  1247.0068  0.144462 -439.080669 -439.070751 -439.069807 -439.115132  36.477 -1747.337089 -1757.111169 -1767.187081 -1625.829383
103715  gdb_103716               CNC1(C)CC1(N)C#N       2.84383    1.197470    0.990110   5.2511   80.76 -0.2283  0.0276  0.2559  1261.8956  0.169304 -399.308883 -399.298489 -399.297544 -399.343907  38.253 -1866.001550 -1877.254042 -1888.515318 -1731.370750
103716  gdb_103717               CNC1(C)CC1(O)C#N       2.93684    1.193040    0.998140   4.1904   77.54 -0.2275  0.0129  0.2403  1241.0530  0.156847 -419.190914 -419.180835 -419.179891 -419.225473  37.062 -1804.245880 -1814.807484 -1825.476392 -1676.060851
103717  gdb_103718               COC1(C)CC1(C)C#C       2.86293    1.203030    0.996940   1.4280   86.61 -0.2379  0.0521  0.2900  1282.6841  0.178152 -387.040614 -387.029973 -387.029029 -387.075516  39.519 -2007.139620 -2019.126924 -2030.981824 -1866.415079
103718  gdb_103719               COC1(C)CC1(C)C#N       2.85487    1.214970    1.004030   4.4951   80.94 -0.2685  0.0337  0.3022  1253.0626  0.168035 -403.149345 -403.139071 -403.138126 -403.184102  37.323 -1926.765129 -1938.093549 -1949.354826 -1792.326974
103719  gdb_103720               COC1(C)CC1(N)C#N       2.93165    1.219870    1.015190   5.6080   77.22 -0.2440  0.0292  0.2732  1223.7368  0.156992 -419.189998 -419.179895 -419.178950 -419.224538  36.974 -1803.671082 -1814.217625 -1824.885906 -1675.474130
103720  gdb_103721               COC1(C)CC1(O)C#C       2.98677    1.203640    1.007140   2.0090   79.74 -0.2362  0.0324  0.2686  1240.3880  0.154102 -422.957817 -422.947399 -422.946455 -422.992633  38.381 -1818.850524 -1829.200030 -1839.868938 -1691.186956
103721  gdb_103722               COC1(C)CC1(O)C#N       2.97534    1.214930    1.013680   4.1914   74.15 -0.2635  0.0135  0.2770  1211.5049  0.143837 -439.064433 -439.054383 -439.053439 -439.099084  36.266 -1737.148852 -1746.840101 -1756.916013 -1615.759119
103722  gdb_103723               NC1(CC1(O)CO)C#N       2.40161    1.334360    1.006170   4.2372   69.90 -0.2426  0.0219  0.2645  1184.7618  0.134068 -455.122148 -455.112305 -455.111361 -455.156614  35.787 -1624.761363 -1633.693326 -1643.176242 -1509.632914
103723  gdb_103724               NC1(CO)CC1(N)C#N       2.30387    1.353710    1.002740   4.4934   73.26 -0.2401  0.0260  0.2661  1202.4934  0.147272 -435.244257 -435.234514 -435.233570 -435.278364  36.341 -1689.114921 -1698.998188 -1709.074100 -1567.023632
103724  gdb_103725               NC1(CO)CC1(O)C#N       2.32304    1.346250    1.003030   5.0642   69.72 -0.2523  0.0184  0.2707  1185.7586  0.134560 -455.124220 -455.114730 -455.113786 -455.158250  35.138 -1626.061562 -1635.215035 -1644.697951 -1510.659519
103725  gdb_103726               OCC1(O)CC1(O)C#C       3.05309    1.158350    0.981840   1.6295   72.22 -0.2414  0.0323  0.2737  1217.6591  0.131515 -458.893128 -458.883144 -458.882200 -458.927499  37.163 -1641.924362 -1650.768474 -1660.251390 -1527.096490
103726  gdb_103727               OCC1(O)CC1(O)C#N       2.42910    1.289560    1.180900   4.1782   66.44 -0.2634  0.0103  0.2738  1113.2216  0.121810 -475.004665 -474.995322 -474.994378 -475.038739  34.478 -1563.310662 -1571.667827 -1580.557747 -1454.673794
103727  gdb_103728               CC1(CC1(O)CO)C=O       2.03240    1.477690    1.028440   3.3472   73.25 -0.2378 -0.0142  0.2235  1204.3798  0.155851 -460.151762 -460.141645 -460.140701 -460.186519  37.053 -1803.876904 -1814.414663 -1825.083571 -1675.920289
103728  gdb_103729               CC1(CO)CC1(C)C=O       2.10521    1.425510    0.998070   2.7088   80.05 -0.2495 -0.0283  0.2212  1257.9744  0.179351 -424.226461 -424.215967 -424.215023 -424.261499  38.352 -1987.084432 -1999.163353 -2011.018253 -1846.189209
103729  gdb_103730               CC1(CO)CC1(O)C=O       2.13995    1.431550    1.002750   2.0491   73.03 -0.2505 -0.0327  0.2178  1212.2759  0.155515 -460.151779 -460.141609 -460.140665 -460.186374  37.235 -1803.887572 -1814.392073 -1825.060981 -1675.829300
103730  gdb_103731               CC1(CO)NC1(C)C=O       2.16177    1.444330    1.004410   1.9278   76.83 -0.2560 -0.0407  0.2153  1232.8503  0.167975 -440.271762 -440.261404 -440.260459 -440.306774  37.467 -1866.907046 -1878.182128 -1889.443404 -1732.372881
103731  gdb_103732               CC1(CO)OC1(C)C=O       2.55085    1.207100    0.960530   1.3897   73.09 -0.2591 -0.0417  0.2173  1269.7683  0.154894 -460.154504 -460.144177 -460.143232 -460.190016  36.843 -1805.597534 -1816.003516 -1826.671796 -1678.114688
103732  gdb_103733               CCC1(C)CC1(C)C=O       2.57037    1.191990    0.953580   2.7635   87.72 -0.2446 -0.0214  0.2232  1349.0111  0.202685 -388.303314 -388.292572 -388.291628 -388.338751  39.614 -2171.643614 -2185.344646 -2198.385538 -2017.883829
103733  gdb_103734               CCC1(C)CC1(O)C=O       2.66886    1.198900    0.968970   2.2747   80.82 -0.2447 -0.0276  0.2171  1297.8323  0.179008 -424.229890 -424.219580 -424.218636 -424.264679  38.391 -1989.236160 -2001.430543 -2013.285443 -1848.184687
103734  gdb_103735               CCC1(C)NC1(C)C=O       2.62268    1.214330    0.967830   2.2756   84.54 -0.2471 -0.0335  0.2136  1318.8622  0.191351 -404.350381 -404.339741 -404.338796 -404.386055  38.735 -2052.574409 -2065.450266 -2077.897535 -1905.340717
103735  gdb_103736               CCC1(C)OC1(C)C=O       2.65754    1.227710    0.977720   3.4484   80.40 -0.2507 -0.0359  0.2148  1297.3761  0.177991 -424.229277 -424.218602 -424.217658 -424.264978  38.344 -1988.851497 -2000.816839 -2012.671739 -1848.372313
103736  gdb_103737               CCC1(O)CC1(C)C=O       3.06181    1.059300    0.926760   4.2770   80.61 -0.2396 -0.0107  0.2289  1352.6053  0.178801 -424.231567 -424.221039 -424.220095 -424.266835  38.581 -1990.288493 -2002.346078 -2014.200979 -1849.537597
103737  gdb_103738               CCC1(O)CC1(O)C=O       3.18903    1.072860    0.947310   3.3722   74.60 -0.2456 -0.0291  0.2165  1299.0532  0.155443 -460.160521 -460.150566 -460.149622 -460.195138  36.893 -1809.373256 -1820.012671 -1830.681579 -1681.328789
103738  gdb_103739               COC1(C)CC1(C)C=O       2.64708    1.271260    1.013740   2.3489   80.92 -0.2478 -0.0255  0.2224  1256.5941  0.178377 -424.221708 -424.211188 -424.210244 -424.256766  38.172 -1984.101882 -1996.164487 -2008.019387 -1843.219209
103739  gdb_103740               COC1(C)CC1(O)C=O       2.76710    1.280360    1.032180   3.4405   73.73 -0.2453 -0.0283  0.2170  1204.1032  0.154978 -460.148004 -460.138007 -460.137063 -460.182469  36.658 -1801.518726 -1812.131785 -1822.800693 -1673.378878
103740  gdb_103741               OCC1(O)CC1(O)C=O       3.28383    1.076270    0.956090   2.9931   67.17 -0.2505 -0.0306  0.2199  1237.3797  0.132315 -496.082444 -496.072836 -496.071892 -496.116711  35.343 -1624.046003 -1633.125430 -1642.608346 -1508.896846
103741  gdb_103742                CC1(CO)CC1(C)CO       2.58069    1.075640    0.879640   2.6242   82.89 -0.2551  0.0719  0.3271  1412.6075  0.202560 -425.403048 -425.391725 -425.390781 -425.439171  41.155 -2097.551744 -2110.887565 -2123.928457 -1943.966406
103742  gdb_103743                CC1(CO)CC1(O)CO       2.08466    1.389800    0.979940   0.9858   75.41 -0.2361  0.0653  0.3014  1271.1893  0.179721 -461.335666 -461.325113 -461.324169 -461.370598  39.388 -1918.935700 -1930.976970 -1942.831870 -1777.717937
103743  gdb_103744                CC1(CO)NC1(C)CO       2.59456    1.106190    0.892700   4.1047   79.59 -0.2321  0.0643  0.2964  1380.6523  0.190965 -441.447695 -441.436420 -441.435476 -441.484217  40.411 -1976.963967 -1989.440728 -2001.888624 -1830.006379
103744  gdb_103745                CC1(CO)OC1(C)CO       2.51851    1.167560    0.924090   1.0740   74.77 -0.2628  0.0706  0.3334  1333.2387  0.179152 -461.340837 -461.330076 -461.329132 -461.376757  39.102 -1922.180549 -1934.091297 -1945.946197 -1781.582765
103745  gdb_103746                CCC1(C)CC1(C)CC       2.86202    0.986370    0.864100   0.1147   96.85 -0.2490  0.0793  0.3283  1548.5292  0.249423 -353.559548 -353.547781 -353.546836 -353.596580  43.662 -2468.423368 -2485.036041 -2500.448290 -2289.178560
103746  gdb_103747                CCC1(C)CC1(C)CO       2.94609    0.988560    0.865050   1.3495   89.83 -0.2550  0.0743  0.3293  1488.7679  0.226095 -389.481450 -389.469974 -389.469030 -389.517816  42.351 -2283.082937 -2298.100483 -2312.327367 -2116.535146
103747  gdb_103748                CCC1(C)CC1(C)OC       2.93885    1.045980    0.907610   1.0168   90.14 -0.2422  0.0814  0.3236  1455.6294  0.225413 -389.479085 -389.467649 -389.466705 -389.515264  42.080 -2281.598879 -2296.641524 -2310.868408 -2114.933743
103748  gdb_103749                CCC1(C)CC1(O)CC       3.00418    0.997890    0.875950   1.2460   89.80 -0.2484  0.0711  0.3195  1497.4286  0.225959 -389.489725 -389.478411 -389.477467 -389.525666  42.390 -2288.275574 -2303.394776 -2317.621660 -2121.461092
103749  gdb_103750                CCC1(C)CC1(O)CO       3.09115    1.002320    0.880980   2.0816   82.78 -0.2358  0.0630  0.2988  1434.8348  0.202864 -425.412550 -425.401623 -425.400679 -425.448046  40.796 -2103.514334 -2117.098649 -2130.139541 -1949.535549
103750  gdb_103751                CCC1(C)NC1(C)CO       2.91515    1.022400    0.889730   2.7488   86.49 -0.2312  0.0658  0.2970  1447.1861  0.214880 -405.527501 -405.516230 -405.515286 -405.563677  41.445 -2163.376183 -2177.633188 -2191.267076 -2003.086539
103751  gdb_103752                CCC1(C)OC1(C)CC       2.75976    1.063680    0.924790   1.6208   89.36 -0.2518  0.0816  0.3334  1456.8313  0.225485 -389.495462 -389.484022 -389.483078 -389.531833  42.107 -2291.875594 -2306.915729 -2321.142613 -2125.330940
103752  gdb_103753                CCC1(C)OC1(C)CO       2.83519    1.062660    0.925120   2.1353   82.00 -0.2550  0.0788  0.3339  1400.7204  0.202454 -425.418466 -425.407439 -425.406495 -425.454480  40.506 -2107.226678 -2120.748242 -2133.789134 -1953.572941
103753  gdb_103754                CCC1(O)CC1(C)CO       3.08256    0.995160    0.876520   2.7276   82.29 -0.2515  0.0665  0.3179  1438.6468  0.202849 -425.412927 -425.401990 -425.401046 -425.448316  40.956 -2103.750905 -2117.328945 -2130.369837 -1949.704976
103754  gdb_103755                CCC1(O)CC1(C)OC       3.03448    1.065850    0.927570   2.3512   82.88 -0.2293  0.0746  0.3039  1400.4057  0.202152 -425.408355 -425.397436 -425.396491 -425.443790  40.555 -2100.881934 -2114.471269 -2127.511534 -1946.864870
103755  gdb_103756                CCC1(O)CC1(O)CC       3.14686    1.006190    0.889220   1.8322   82.81 -0.2422  0.0712  0.3135  1447.0744  0.202002 -425.418053 -425.406989 -425.406045 -425.453744  41.358 -2106.967517 -2120.465863 -2133.506755 -1953.111095
103756  gdb_103757                CCC1(O)CC1(O)CO       3.25454    1.008250    0.893080   1.2970   75.70 -0.2356  0.0651  0.3007  1385.9430  0.178953 -461.340829 -461.330125 -461.329181 -461.376131  39.772 -1922.175529 -1934.122045 -1945.976945 -1781.189944
103757  gdb_103758                COC1(C)CC1(C)CO       2.55464    1.204450    0.973840   1.4518   82.71 -0.2429  0.0710  0.3139  1330.1853  0.202536 -425.401823 -425.390928 -425.389984 -425.437025  40.509 -2096.783045 -2110.387441 -2123.428333 -1942.619772
103758  gdb_103759                COC1(C)CC1(C)OC       2.97759    1.116570    0.961570   1.4571   83.38 -0.2384  0.0891  0.3275  1360.8806  0.201263 -425.397063 -425.385853 -425.384909 -425.432914  40.596 -2093.796103 -2107.202832 -2120.243724 -1940.040082
103759  gdb_103760                COC1(C)CC1(O)CO       2.67698    1.208010    0.989310   2.0977   75.22 -0.2348  0.0699  0.3048  1279.3121  0.179075 -461.329772 -461.319279 -461.318335 -461.364644  39.068 -1915.237162 -1927.316082 -1939.170982 -1773.981748
103760  gdb_103761                OCC1(O)CC1(O)CO       3.37661    1.008560    0.896900   0.9500   68.59 -0.2376  0.0597  0.2973  1325.1486  0.155855 -497.263155 -497.252788 -497.251844 -497.298085  38.238 -1737.101162 -1747.481416 -1758.150324 -1608.997082
103761  gdb_103762                CC1(CO)CC11CCC1       3.14185    1.067070    0.940180   1.3640   86.60 -0.2508  0.0733  0.3240  1362.3149  0.204517 -388.264619 -388.254636 -388.253691 -388.299371  37.572 -2147.362153 -2161.539464 -2174.579729 -1993.172524
103762  gdb_103763                CC1(CO)CC11CCO1       3.05900    1.126190    0.993460   2.4746   79.08 -0.2260  0.0732  0.2992  1284.3443  0.180832 -424.188805 -424.179136 -424.178192 -424.223336  35.904 -1963.454953 -1976.051569 -1987.906469 -1822.241583
103763  gdb_103764                CC1(CO)CC11COC1       3.14665    1.070480    0.955300   1.7573   79.02 -0.2407  0.0641  0.3048  1308.1248  0.180793 -424.181986 -424.172274 -424.171329 -424.216553  35.738 -1959.175969 -1971.745602 -1983.599875 -1817.985189
103764  gdb_103765                CC1(CO)NC11CCC1       3.02409    1.108990    0.972610   1.7253   82.82 -0.2357  0.0640  0.2997  1320.2888  0.193142 -404.311389 -404.301513 -404.300569 -404.346609  36.788 -2028.106578 -2041.461852 -2053.909748 -1880.587997
103765  gdb_103766                CC1(CO)NC11COC1       2.40710    1.433700    1.074750   3.6768   75.39 -0.2326  0.0545  0.2871  1181.3743  0.169461 -440.231137 -440.221621 -440.220677 -440.265312  34.949 -1841.414493 -1853.217937 -1864.479841 -1706.355103
103766  gdb_103767                CC1(CO)OC11CCC1       3.16723    1.115490    0.978400   2.1090   78.86 -0.2560  0.0696  0.3256  1297.7209  0.180777 -424.201814 -424.192265 -424.191320 -424.236239  35.860 -1971.618218 -1984.290135 -1996.144407 -1830.338331
103767  gdb_103768                CC1(CO)OC11COC1       3.32681    1.092990    0.955560   0.7032   71.49 -0.2562  0.0621  0.3183  1268.4504  0.156876 -460.116726 -460.107374 -460.106430 -460.151110  34.089 -1781.891499 -1792.909302 -1803.578210 -1653.700823
103768  gdb_103769                CCC1(C)CC11CCC1       3.04999    1.066470    0.936760   0.1144   93.60 -0.2455  0.0833  0.3288  1421.1179  0.227958 -352.343516 -352.333340 -352.332395 -352.378447  38.836 -2333.203964 -2349.037898 -2363.264155 -2166.011721
103769  gdb_103770                CCC1(C)CC11CCO1       3.10667    1.100070    0.981110   1.5705   86.45 -0.2192  0.0822  0.3014  1348.2852  0.204098 -388.266213 -388.256245 -388.255301 -388.301027  37.260 -2148.362403 -2162.549126 -2175.590018 -1994.211679
103770  gdb_103771                CCC1(C)CC11COC1       3.06208    1.068390    0.950330   1.9942   85.95 -0.2383  0.0662  0.3045  1367.9192  0.204352 -388.260971 -388.251101 -388.250156 -388.295593  36.969 -2145.073001 -2159.321220 -2172.361484 -1990.801795
103771  gdb_103772                CCC1(C)NC11COC1       3.18805    1.074910    0.947590   2.1307   82.56 -0.2384  0.0595  0.2979  1348.6297  0.192783 -404.307700 -404.297904 -404.296960 -404.342464  36.266 -2025.791697 -2039.197172 -2051.645068 -1877.986972
103772  gdb_103773                CCC1(C)OC11CCC1       3.09043    1.110470    0.970720   1.6683   86.33 -0.2508  0.0788  0.3296  1359.2628  0.203781 -388.279274 -388.269311 -388.268367 -388.314177  37.471 -2156.558298 -2170.748159 -2183.789051 -2002.463423
103773  gdb_103774                CCC1(C)OC11COC1       3.23637    1.091860    0.951430   2.1331   78.80 -0.2505  0.0660  0.3165  1327.5252  0.179950 -424.194752 -424.185010 -424.184065 -424.229515  35.681 -1967.186749 -1979.737557 -1991.591829 -1826.118961
103774  gdb_103775                CCC1(O)CC11CCC1       3.04279    1.095060    0.996100   1.1974   86.63 -0.2443  0.0711  0.3154  1346.6247  0.204265 -388.269648 -388.259734 -388.258789 -388.304385  37.728 -2150.517896 -2164.738505 -2177.778770 -1996.318855
103775  gdb_103776                CCC1(O)CC11CCO1       3.27265    1.097960    0.990480   2.3429   79.56 -0.2197  0.0650  0.2847  1307.4631  0.180156 -424.187266 -424.177526 -424.176582 -424.221927  36.202 -1962.489217 -1975.041279 -1986.896179 -1821.357423
103776  gdb_103777                CCC1(O)CC11COC1       3.22305    1.069630    0.969540   3.0704   79.07 -0.2383  0.0621  0.3004  1319.5562  0.180582 -424.186739 -424.177105 -424.176161 -424.221219  35.860 -1962.158520 -1974.777098 -1986.631998 -1820.913146
103777  gdb_103778                COC1(C)CC11CCC1       2.89520    1.181030    1.044780   0.9508   86.99 -0.2398  0.0863  0.3261  1300.0501  0.203887 -388.259193 -388.249250 -388.248306 -388.293947  37.336 -2143.957290 -2158.159701 -2171.200593 -1989.768916
103778  gdb_103779                COC1(C)CC11CCO1       3.09011    1.188010    1.050410   1.1521   79.81 -0.2226  0.0775  0.3000  1253.6060  0.180006 -424.181410 -424.171684 -424.170740 -424.215940  35.767 -1958.814524 -1971.375372 -1983.230272 -1817.600526
103779  gdb_103780                COC1(C)CC11COC1       3.04573    1.155940    1.019160   2.8531   79.42 -0.2387  0.0714  0.3100  1271.1099  0.180175 -424.176259 -424.166581 -424.165637 -424.210747  35.512 -1955.582225 -1968.173193 -1980.028093 -1814.341872
103780  gdb_103781                OCC1(O)CC11CCC1       3.14462    1.095870    1.008500   2.0073   79.59 -0.2341  0.0628  0.2969  1284.2832  0.181204 -424.191696 -424.182166 -424.181222 -424.226040  36.124 -1965.269082 -1977.952921 -1989.807821 -1823.938367
103781  gdb_103782                OCC1(O)CC11CCO1       3.39738    1.096230    0.998020   3.4609   72.61 -0.2244  0.0566  0.2810  1248.1585  0.157020 -460.108590 -460.099211 -460.098267 -460.142959  34.619 -1776.786086 -1787.786946 -1798.455854 -1648.585997
103782  gdb_103783                OCC1(O)CC11COC1       3.35572    1.066640    0.976840   2.9997   72.13 -0.2406  0.0559  0.2965  1259.6476  0.157467 -460.108679 -460.099402 -460.098458 -460.142851  34.277 -1776.841934 -1787.906800 -1798.575708 -1648.518226
103783  gdb_103784                 CC#CC1CC1(C)CO       4.39065    0.714510    0.679200   1.2144   90.23 -0.2256  0.0533  0.2789  1737.5088  0.179475 -387.055926 -387.044888 -387.043944 -387.093314  38.774 -2016.748038 -2028.486221 -2040.341121 -1877.583484
103784  gdb_103785                 CC#CC1CC1(O)CO       4.23541    0.759610    0.711180   2.9077   82.75 -0.2397  0.0392  0.2789  1638.6288  0.155869 -422.984174 -422.973506 -422.972562 -423.021020  37.377 -1835.389779 -1845.582408 -1856.251316 -1709.000054
103785  gdb_103786                 CC#CC1NC1(C)CO       3.59376    0.780410    0.716500   1.4949   86.49 -0.2265  0.0412  0.2676  1660.6392  0.168041 -403.099229 -403.088166 -403.087222 -403.137333  38.057 -1895.316888 -1906.150204 -1917.412108 -1762.979005
103786  gdb_103787                 CC#CC1OC1(C)CO       4.90892    0.716120    0.679140   2.3746   82.45 -0.2458  0.0248  0.2706  1700.8287  0.155605 -422.983824 -422.973164 -422.972220 -423.021117  36.954 -1835.170151 -1845.367800 -1856.036708 -1709.060922
103787  gdb_103788                 CCC1(C)CC1C#CC       2.64525    0.864280    0.740850   0.2381   97.21 -0.2229  0.0565  0.2794  1687.1445  0.203051 -351.134778 -351.123584 -351.122640 -351.173031  39.973 -2202.561610 -2215.979635 -2229.020527 -2050.824914
103788  gdb_103789                 CCC1(C)NC1C#CC       2.75445    0.859030    0.739100   1.2937   93.72 -0.2284  0.0459  0.2743  1672.8488  0.191688 -367.176572 -367.165556 -367.164612 -367.213886  39.120 -2080.183550 -2092.824091 -2105.271987 -1934.234997
103789  gdb_103790                 CCC1(C)OC1C#CC       2.81911    0.867870    0.744410   1.9427   89.72 -0.2413  0.0313  0.2726  1645.9790  0.178763 -387.061488 -387.050499 -387.049555 -387.098847  38.518 -2020.238243 -2032.007174 -2043.862074 -1881.055491
103790  gdb_103791                 CCC1(O)CC1C#CC       2.77146    0.857070    0.737900   1.5028   89.62 -0.2265  0.0528  0.2792  1646.3508  0.179169 -387.060102 -387.049148 -387.048204 -387.098042  38.925 -2019.368515 -2031.159409 -2043.014309 -1880.550347
103791  gdb_103792                 COC1(C)CC1C#CC       2.80259    0.904070    0.782870   1.1370   90.26 -0.2223  0.0585  0.2808  1591.0713  0.178731 -387.047417 -387.036392 -387.035447 -387.085237  38.532 -2011.408563 -2023.154904 -2035.009177 -1872.515094
103792  gdb_103793               CC(=O)C1CC1(C)CO       3.33894    0.924540    0.868640   3.7596   80.87 -0.2407 -0.0114  0.2293  1433.9563  0.179488 -424.237415 -424.226898 -424.225954 -424.273021  38.034 -1993.958166 -2006.022654 -2017.877554 -1853.419368
103793  gdb_103794               CC(=O)C1CC1(O)CO       3.60579    0.953810    0.892040   2.9721   74.03 -0.2489 -0.0279  0.2210  1366.8304  0.156491 -460.170844 -460.161115 -460.160171 -460.205663  35.813 -1815.851031 -1826.632263 -1837.301171 -1687.933322
103794  gdb_103795               CC(=O)C1NC1(C)CO       2.65433    1.104640    0.931800   4.8717   77.38 -0.2326 -0.0118  0.2208  1340.6358  0.168072 -440.278622 -440.268232 -440.267288 -440.314133  37.223 -1871.211758 -1882.466759 -1893.728663 -1736.990720
103795  gdb_103796               CC(=O)C1OC1(C)CO       3.53052    0.935790    0.877240   3.1705   73.32 -0.2527 -0.0313  0.2214  1391.6481  0.155293 -460.160964 -460.150735 -460.149791 -460.196632  36.354 -1809.651242 -1820.118720 -1830.787628 -1682.266288
103796  gdb_103797               CC(=O)N1CC1(C)CO       2.60987    1.178510    1.049660   3.9373   76.80 -0.2494  0.0061  0.2555  1260.9850  0.167944 -440.291869 -440.281448 -440.280503 -440.327832  36.938 -1879.524369 -1890.759918 -1902.021195 -1745.586966
103797  gdb_103798       CC1(C[NH3+])CC1C([O-])=O       3.50498    0.944850    0.888830  19.0389   85.37 -0.1488 -0.0441  0.1046  1371.6447  0.170113 -440.220230 -440.210506 -440.209562 -440.254984  35.886 -1834.570252 -1846.243175 -1857.505079 -1699.874190
103798  gdb_103799       CC1(C[NH3+])NC1C([O-])=O       3.58445    0.950480    0.871920  19.6654   84.52 -0.1527 -0.0511  0.1015  1365.1554  0.158211 -456.253273 -456.243563 -456.242619 -456.288278  35.266 -1706.700861 -1717.493388 -1728.162296 -1578.539678
103799  gdb_103800       CC1(C[NH3+])OC1C([O-])=O       2.79729    1.127820    0.999600   4.9486   68.25 -0.2618  0.0071  0.2689  1238.9719  0.145492 -476.213329 -476.203680 -476.202736 -476.248054  35.291 -1693.906580 -1703.848832 -1713.924744 -1572.307258
103800  gdb_103801               CC1(CO)CC1C(N)=O       2.66409    1.091630    0.938330   2.2245   76.78 -0.2431  0.0295  0.2727  1324.4883  0.169350 -440.310807 -440.300499 -440.299555 -440.346036  37.661 -1891.408135 -1902.714592 -1913.976496 -1757.010140
103801  gdb_103802               CC1(CO)CN1C(N)=O       2.66822    1.201080    1.069450   4.4090   72.75 -0.2510  0.0369  0.2879  1213.5683  0.158105 -456.357665 -456.347823 -456.346879 -456.392533  36.161 -1772.207780 -1782.917476 -1793.586384 -1643.960628
103802  gdb_103803               CC1(CO)NC1C(N)=O       2.73483    1.115500    0.930960   5.1070   73.63 -0.2344  0.0240  0.2583  1305.6906  0.157912 -456.349409 -456.339231 -456.338286 -456.384561  36.845 -1767.027066 -1777.525919 -1788.194200 -1638.958127
103803  gdb_103804               CC1(CO)OC1C(N)=O       3.60981    0.937700    0.912300   2.3250   68.80 -0.2514  0.0123  0.2637  1332.2359  0.145522 -476.237192 -476.227367 -476.226423 -476.272067  35.738 -1708.880827 -1718.712638 -1728.788550 -1587.375632
103804  gdb_103805               CCC1(C)CC1C(C)=O       2.52789    1.083910    0.926730   2.5837   87.96 -0.2384 -0.0101  0.2283  1424.5683  0.203047 -388.316511 -388.305808 -388.304864 -388.352305  39.275 -2179.924850 -2193.650355 -2206.691247 -2026.389086
103805  gdb_103806               CCC1(C)CC1C(N)=O       2.55600    1.100930    0.935510   3.3001   84.07 -0.2428  0.0281  0.2709  1381.6539  0.192824 -404.387200 -404.376699 -404.375755 -404.422570  38.916 -2075.678663 -2088.641744 -2101.089640 -1928.254208
103806  gdb_103807               CCC1(C)CN1C(C)=O       2.59469    1.138180    1.028640   3.1124   83.91 -0.2398  0.0152  0.2550  1331.2911  0.191247 -404.368766 -404.358084 -404.357140 -404.404693  38.435 -2064.111162 -2076.960664 -2089.408560 -1917.036230
103807  gdb_103808               CCC1(C)CN1C(N)=O       2.33522    1.352350    1.032910   3.2054   80.14 -0.2415  0.0434  0.2849  1255.8079  0.181485 -420.433853 -420.423825 -420.422881 -420.468443  37.639 -1956.349669 -1968.720381 -1980.575281 -1814.813131
103808  gdb_103809               CCC1(C)NC1C(C)=O       2.60096    1.088370    0.921600   3.8566   84.51 -0.2359 -0.0157  0.2202  1408.8365  0.191484 -404.354554 -404.343943 -404.342999 -404.390448  38.507 -2055.193004 -2068.087059 -2080.534955 -1908.097364
103809  gdb_103810               CCC1(C)NC1C(N)=O       2.64778    1.104170    0.924550   4.6350   80.72 -0.2382  0.0220  0.2601  1368.8755  0.181136 -420.425235 -420.414709 -420.413765 -420.461002  38.240 -1950.941796 -1963.000009 -1974.854909 -1810.143837
103810  gdb_103811               CCC1(C)OC1C(C)=O       2.61630    1.113530    0.936600   3.4565   80.54 -0.2465 -0.0261  0.2204  1377.6897  0.178366 -424.238732 -424.228074 -424.227130 -424.274949  37.965 -1994.784595 -2006.760604 -2018.615504 -1854.629205
103811  gdb_103812               CCC1(C)OC1C(N)=O       2.55467    1.140420    0.982970   2.5995   75.76 -0.2451  0.0173  0.2624  1310.6906  0.168657 -440.314887 -440.304674 -440.303729 -440.350182  37.310 -1893.968372 -1905.334442 -1916.595719 -1759.611792
103812  gdb_103813       CCC1([NH3+])CC1C([O-])=O       2.56776    1.135170    0.957190  14.6887   79.10 -0.1656 -0.0297  0.1359  1311.2308  0.169813 -440.235519 -440.225634 -440.224690 -440.270465  36.131 -1844.164237 -1855.736131 -1866.998035 -1709.588657
103813  gdb_103814               CCC1(O)CC1C(C)=O       2.65161    1.073430    0.932910   1.7664   80.61 -0.2422 -0.0132  0.2291  1380.6373  0.179022 -424.242343 -424.231830 -424.230886 -424.277962  38.295 -1997.050530 -2009.117528 -2020.972428 -1856.519889
103814  gdb_103815               CCC1(O)CC1C(N)=O       2.68042    1.090810    0.942000   2.0972   76.78 -0.2466  0.0255  0.2721  1337.2416  0.168900 -440.313385 -440.303108 -440.302164 -440.348556  37.883 -1893.025853 -1904.351763 -1915.613667 -1758.591462
103815  gdb_103816       C[NH2+]C1(C)CC1C([O-])=O       2.37606    1.313160    1.048950   6.3774   76.08 -0.2447  0.0255  0.2702  1226.8320  0.170518 -440.309183 -440.299824 -440.298879 -440.343147  35.138 -1890.389060 -1902.291023 -1913.552300 -1755.197266
103816  gdb_103817               COC1(C)CC1C(C)=O       2.45591    1.206840    1.037810   2.8319   80.63 -0.2369 -0.0058  0.2311  1299.1179  0.178453 -424.229608 -424.218969 -424.218025 -424.265751  37.882 -1989.059203 -2001.047135 -2012.902035 -1848.857377
103817  gdb_103818               COC1(C)CC1C(N)=O       2.71771    1.175180    0.958170   4.6512   76.80 -0.2318  0.0313  0.2631  1294.4037  0.169238 -440.301061 -440.291114 -440.290170 -440.335918  36.771 -1885.292432 -1896.825420 -1908.087324 -1750.661004
103818  gdb_103819               NC(=O)C1CC1(O)CO       2.88677    1.112480    0.948890   3.3419   69.81 -0.2364  0.0169  0.2534  1266.9939  0.146044 -476.241586 -476.231945 -476.231001 -476.276079  35.672 -1711.638102 -1721.585374 -1731.661286 -1589.893198
103819  gdb_103820       [NH3+]C1(CO)CC1C([O-])=O       3.69731    0.959050    0.871240   6.6325   69.37 -0.2468  0.0244  0.2713  1331.8625  0.147463 -476.238816 -476.229669 -476.228724 -476.272789  33.948 -1709.899902 -1720.157164 -1730.232448 -1587.828693
103820  gdb_103821       [NH3+]CC1(O)CC1C([O-])=O       2.83426    1.145640    0.970820  14.6049   71.25 -0.1616 -0.0229  0.1387  1237.0915  0.147023 -476.167199 -476.157923 -476.156979 -476.201471  34.307 -1664.959590 -1675.135903 -1685.211815 -1543.076006
103821  gdb_103822                CC(C)C1CC1(C)CO       3.04650    0.874210    0.815650   1.2721   89.78 -0.2587  0.0738  0.3325  1581.4394  0.226281 -389.485854 -389.474542 -389.473598 -389.521956  41.914 -2285.846487 -2300.966944 -2315.193828 -2119.133034
103822  gdb_103823                CC(C)C1CC1(O)CO       3.18868    0.894190    0.827330   0.8149   82.36 -0.2523  0.0602  0.3125  1523.7475  0.202787 -425.413881 -425.402815 -425.401871 -425.450127  40.548 -2104.349549 -2117.846640 -2130.887532 -1950.841395
103823  gdb_103824                CC(C)C1NC1(C)CO       3.08066    0.873670    0.818270   1.6776   86.13 -0.2417  0.0618  0.3035  1565.8981  0.214917 -405.531388 -405.520140 -405.519196 -405.567946  41.097 -2165.815311 -2180.086748 -2193.720636 -2005.765375
103824  gdb_103825                CC(C)C1OC1(C)CO       3.16270    0.887740    0.830180   2.0292   82.20 -0.2556  0.0819  0.3375  1534.5159  0.202592 -425.419088 -425.408120 -425.407176 -425.455268  40.080 -2107.616988 -2121.175575 -2134.216467 -1954.067419
103825  gdb_103826                CC(C)N1CC1(C)CO       3.05132    0.924760    0.862030   1.6903   86.41 -0.2256  0.0714  0.2970  1503.7422  0.214505 -405.525712 -405.514693 -405.513749 -405.561386  41.018 -2162.253569 -2176.668706 -2190.302594 -2001.648916
103826  gdb_103827                CC(O)C1CC1(C)CO       3.14718    0.887450    0.821760   2.1427   82.69 -0.2549  0.0716  0.3265  1522.0744  0.202547 -425.411361 -425.400160 -425.399216 -425.447565  40.859 -2102.768226 -2116.180604 -2129.221496 -1949.233717
103827  gdb_103828                CC(O)C1CC1(O)CO       2.49782    1.119010    0.960070   2.8537   75.44 -0.2454  0.0563  0.3017  1336.7907  0.180118 -461.342052 -461.331735 -461.330791 -461.377287  38.640 -1922.942972 -1935.132334 -1946.987235 -1781.915344
103828  gdb_103829                CC(O)C1NC1(C)CO       2.44280    1.027330    0.927970   2.9755   79.08 -0.2353  0.0626  0.2979  1416.1890  0.191480 -441.457916 -441.446834 -441.445889 -441.494271  39.949 -1983.377736 -1995.975607 -2008.422876 -1836.315355
103829  gdb_103830                CC(O)C1OC1(C)CO       3.27663    0.880710    0.828720   1.8906   75.20 -0.2579  0.0664  0.3243  1489.9029  0.178908 -461.342335 -461.331541 -461.330597 -461.378515  38.993 -1923.120557 -1935.010598 -1946.865498 -1782.685926
103830  gdb_103831                CCC1(C)CC1C(C)C       2.45627    0.936230    0.888310   0.1004   96.82 -0.2549  0.0833  0.3382  1587.5675  0.249784 -353.563861 -353.552366 -353.551422 -353.600197  43.156 -2471.129814 -2487.913170 -2503.326046 -2291.448260
103831  gdb_103832                CCC1(C)CC1C(C)O       2.57402    1.026340    0.859200   1.3522   89.69 -0.2510  0.0762  0.3272  1513.8101  0.226685 -389.488804 -389.477718 -389.476774 -389.524745  41.696 -2287.697639 -2302.959913 -2317.186797 -2120.883156
103832  gdb_103833                CCC1(C)NC1C(C)O       2.67915    1.063430    0.877620   2.8189   86.20 -0.2442  0.0673  0.3115  1465.3531  0.215853 -405.538837 -405.528155 -405.527211 -405.574346  40.233 -2170.489625 -2185.116232 -2198.750120 -2009.781433
103833  gdb_103834                CCC1(C)OC1C(C)C       2.50761    0.945730    0.918820   1.6610   89.58 -0.2531  0.0859  0.3390  1537.1597  0.225684 -389.495569 -389.484208 -389.483264 -389.532144  41.695 -2291.942737 -2307.032446 -2321.259330 -2125.526095
103834  gdb_103835                CCC1(C)OC1C(C)O       2.70620    1.089640    0.889490   2.0115   82.38 -0.2570  0.0811  0.3382  1434.2565  0.202891 -425.422264 -425.411528 -425.410583 -425.458099  39.769 -2109.609957 -2123.314126 -2136.354391 -1955.843897
103835  gdb_103836                CCC1(O)CC1C(C)C       2.58390    0.938630    0.883370   1.3264   89.70 -0.2481  0.0737  0.3218  1544.1282  0.226055 -389.490107 -389.478898 -389.477954 -389.526086  42.043 -2288.515283 -2303.700373 -2317.927257 -2121.724646
103836  gdb_103837                CCC1(O)CC1C(C)O       2.71723    1.019720    0.861390   1.4564   82.50 -0.2477  0.0702  0.3179  1468.0979  0.202852 -425.415340 -425.404503 -425.403558 -425.451091  40.627 -2105.265085 -2118.905875 -2131.946140 -1951.446313
103837  gdb_103838                COC1(C)CC1C(C)C       2.45561    1.022370    0.967760   1.1141   90.03 -0.2438  0.0867  0.3304  1468.1664  0.225701 -389.481537 -389.470280 -389.469336 -389.517583  41.621 -2283.137531 -2298.292501 -2312.519385 -2116.388937
103838  gdb_103839                COC1(C)CC1C(C)O       2.48646    1.014470    0.969760   1.9623   82.78 -0.2468  0.0785  0.3253  1420.5681  0.202140 -425.406130 -425.395053 -425.394108 -425.442341  40.469 -2099.485727 -2112.975915 -2126.016180 -1945.955610
103839  gdb_103840                CC1(CO)CC1C1CC1       3.61638    0.836540    0.815220   1.2770   87.23 -0.2444  0.0755  0.3198  1545.9666  0.204325 -388.260716 -388.250513 -388.249569 -388.296120  38.139 -2144.912986 -2158.952245 -2171.993137 -1991.132493
103840  gdb_103841                CC1(CO)CC1C1CO1       4.16652    0.902910    0.845100   2.7400   79.54 -0.2597  0.0723  0.3320  1423.5263  0.180709 -424.184874 -424.175070 -424.174126 -424.219583  36.152 -1960.988215 -1973.500117 -1985.355017 -1819.886542
103841  gdb_103842                CC1(CO)CC1N1CC1       3.75809    0.876940    0.851070   2.2213   84.52 -0.2317  0.0760  0.3077  1472.7593  0.192410 -404.296032 -404.286034 -404.285090 -404.331069  37.106 -2018.469922 -2031.748640 -2044.196536 -1870.836507
103842  gdb_103843                CC1(CO)CN1C1CC1       3.56798    0.891450    0.871320   1.6543   83.70 -0.2289  0.0728  0.3017  1459.9693  0.192503 -404.299468 -404.289567 -404.288623 -404.334368  37.222 -2020.626043 -2033.965629 -2046.413526 -1872.906660
103843  gdb_103844                CC1(CO)NC1C1CC1       2.68489    1.005290    0.892010   1.4226   83.40 -0.2323  0.0549  0.2871  1435.9452  0.192974 -404.307145 -404.296938 -404.295994 -404.342755  37.439 -2025.443430 -2038.590998 -2051.038894 -1878.169578
103844  gdb_103845                CC1(CO)NC1C1CN1       3.23180    1.063060    0.905280   3.8732   79.28 -0.2269  0.0593  0.2862  1347.4976  0.182745 -420.351590 -420.341957 -420.341013 -420.385886  35.815 -1904.728896 -1917.347474 -1929.202374 -1763.007871
103845  gdb_103846                CC1(CO)NC1C1CO1       2.76288    1.016570    0.897400   4.1531   76.15 -0.2382  0.0599  0.2981  1379.6387  0.169130 -440.229867 -440.220049 -440.219105 -440.264995  35.543 -1840.617556 -1852.231493 -1863.493397 -1706.156183
103846  gdb_103847                CC1(CO)OC1C1CC1       3.91755    0.847470    0.812670   2.1571   79.78 -0.2527  0.0829  0.3356  1507.8906  0.180745 -424.194018 -424.184244 -424.183300 -424.229059  36.241 -1966.726158 -1979.256885 -1991.111785 -1825.832817
103847  gdb_103848                CC1(CO)OC1C1CN1       4.12859    0.941110    0.878630   1.7108   75.22 -0.2476  0.0711  0.3187  1374.7899  0.169981 -440.234737 -440.225260 -440.224316 -440.269221  34.967 -1843.673525 -1855.501442 -1866.763346 -1708.808036
103848  gdb_103849                CC1(CO)OC1C1CO1       4.13106    0.958470    0.889890   2.5150   72.11 -0.2605  0.0685  0.3290  1342.4383  0.157031 -460.114174 -460.104810 -460.103865 -460.148624  34.235 -1780.290096 -1791.300369 -1801.968650 -1652.140836
103849  gdb_103850                CCC1(C)CC1C1CC1       2.84400    0.924720    0.855270   0.1099   94.25 -0.2395  0.0877  0.3272  1554.0460  0.227793 -352.338850 -352.328461 -352.327517 -352.374487  39.397 -2330.276007 -2345.976282 -2360.203166 -2163.526785
103850  gdb_103851                CCC1(C)CC1C1CO1       2.76865    1.098700    0.917080   1.5757   86.38 -0.2554  0.0860  0.3415  1396.6112  0.204269 -388.263409 -388.253428 -388.252484 -388.298289  37.392 -2146.602867 -2160.781433 -2173.822325 -1992.493560
103851  gdb_103852                CCC1(C)CC1N1CC1       2.85294    0.983400    0.904000   1.0502   91.55 -0.2305  0.0907  0.3212  1475.7958  0.216031 -368.375000 -368.364867 -368.363923 -368.410092  38.304 -2204.356286 -2219.328023 -2232.961911 -2043.642446
103852  gdb_103853                CCC1(C)CN1C1CC1       2.91386    0.977700    0.907730   1.1428   91.35 -0.2212  0.0853  0.3064  1475.0006  0.215722 -368.376407 -368.366195 -368.365251 -368.411683  38.614 -2205.239191 -2220.161355 -2233.795243 -2044.640813
103853  gdb_103854                CCC1(C)NC1C1CN1       2.80333    1.114900    0.927400   2.7815   86.23 -0.2309  0.0688  0.2997  1383.9771  0.206195 -384.427979 -384.418152 -384.417208 -384.462635  37.053 -2088.996914 -2103.271489 -2116.312381 -1934.386854
103854  gdb_103855                CCC1(C)NC1C1CO1       3.03166    0.924640    0.852260   2.6131   83.22 -0.2417  0.0710  0.3128  1486.9450  0.192684 -404.306460 -404.296499 -404.295555 -404.341894  36.735 -2025.013586 -2038.315522 -2050.763418 -1877.629292
103855  gdb_103856                CCC1(C)OC1C1CC1       3.02944    0.930770    0.857450   1.7475   87.22 -0.2501  0.0896  0.3397  1516.4869  0.203781 -388.270599 -388.260408 -388.259464 -388.306256  37.863 -2151.114657 -2165.161446 -2178.202338 -1997.492924
103856  gdb_103857                CCC1(C)OC1C1CN1       2.80496    1.155080    0.949830   1.8989   82.35 -0.2424  0.0824  0.3248  1344.8505  0.193099 -404.312296 -404.302429 -404.301485 -404.347251  36.538 -2028.675729 -2042.036650 -2054.484546 -1880.990858
103857  gdb_103858                CCC1(C)OC1C1CO1       2.76524    1.172320    0.961370   1.8889   79.35 -0.2602  0.0769  0.3371  1321.4067  0.180056 -424.191272 -424.181438 -424.180494 -424.226381  35.897 -1965.003018 -1977.496095 -1989.350995 -1824.152348
103858  gdb_103859                CCC1(O)CC1C1CC1       3.00601    0.921420    0.855870   1.3178   87.11 -0.2429  0.0734  0.3164  1511.2243  0.204117 -388.264956 -388.254878 -388.253934 -388.300162  38.252 -2147.573624 -2161.691321 -2174.732213 -1993.668884
103859  gdb_103860                CCC1(O)CC1C1CO1       2.90664    1.092660    0.922020   0.8621   79.05 -0.2521  0.0730  0.3251  1349.3644  0.180459 -424.189750 -424.180052 -424.179108 -424.224312  36.304 -1964.047949 -1976.626367 -1988.481267 -1822.854032
103860  gdb_103861                CCC1(O)CC1N1CC1       3.01488    0.978880    0.904950   0.5999   84.29 -0.2316  0.0740  0.3055  1432.9535  0.192245 -404.300699 -404.290820 -404.289876 -404.335544  37.232 -2021.398507 -2034.751898 -2047.199794 -1873.644610
103861  gdb_103862                COC1(C)CC1C1CC1       2.89336    0.985470    0.912300   1.0896   87.61 -0.2403  0.0871  0.3274  1454.7530  0.203668 -388.255547 -388.245385 -388.244441 -388.290845  37.888 -2141.669392 -2155.734378 -2168.775270 -1987.822383
103862  gdb_103863                COC1(C)CC1C1CO1       2.98455    0.983500    0.906490   2.4045   80.17 -0.2499  0.0816  0.3315  1409.2280  0.179746 -424.178579 -424.168662 -424.167718 -424.213803  36.145 -1957.038046 -1969.479040 -1981.333940 -1816.259540
103863  gdb_103864                COC1(C)CC1N1CC1       2.50668    1.306140    1.101500   1.8824   83.19 -0.2083  0.0798  0.2881  1240.4880  0.192131 -404.283584 -404.273713 -404.272768 -404.318240  36.798 -2010.658690 -2024.017102 -2036.464370 -1862.786194
103864  gdb_103865                OCC1(O)CC1C1CC1       2.46595    1.157380    0.941430   2.0647   79.43 -0.2308  0.0638  0.2945  1332.0653  0.181408 -424.189567 -424.180031 -424.179086 -424.224346  36.327 -1963.933115 -1976.613189 -1988.467462 -1822.875367
103865  gdb_103866                OCC1(O)CC1C1CN1       3.12109    1.033070    0.896240   0.8913   75.51 -0.2374  0.0608  0.2982  1345.8170  0.170187 -440.227546 -440.218118 -440.217174 -440.261905  35.468 -1839.161108 -1851.019773 -1862.281677 -1704.217180
103866  gdb_103867                OCC1(O)CC1C1CO1       2.76350    1.191080    0.975310   2.3854   71.91 -0.2389  0.0580  0.2969  1245.2568  0.157674 -460.113645 -460.104442 -460.103498 -460.147823  34.477 -1779.958144 -1791.069446 -1801.738354 -1651.638201
103867  gdb_103868                OCC1(O)CC1N1CC1       3.21167    0.969500    0.905310   1.4086   77.12 -0.2290  0.0669  0.2959  1377.1231  0.169131 -440.222996 -440.213447 -440.212503 -440.257545  35.698 -1836.305942 -1848.088679 -1859.350583 -1701.481241
103868  gdb_103869                 CC1(CO)CC1CC#C       4.29535    0.752390    0.707400   1.5943   85.61 -0.2555  0.0575  0.3130  1635.2473  0.179440 -387.040213 -387.029659 -387.028715 -387.075983  38.686 -2006.887989 -2018.929886 -2030.784786 -1866.708126
103869  gdb_103870                 CC1(CO)CC1CC#N       4.33735    0.751750    0.708080   4.5613   80.42 -0.2754  0.0378  0.3132  1601.3592  0.169281 -403.149244 -403.139090 -403.138146 -403.184820  36.524 -1926.701751 -1938.105472 -1949.367376 -1792.777525
103870  gdb_103871                 CC1(CO)CN1CC#C       3.35390    0.979340    0.954240   1.7418   81.04 -0.2348  0.0327  0.2675  1330.6411  0.168103 -403.075656 -403.065544 -403.064599 -403.110746  37.372 -1880.524619 -1891.954695 -1903.215972 -1746.295424
103871  gdb_103872                 CC1(CO)CN1CC#N       3.11479    0.895970    0.843030   3.6367   76.86 -0.2554  0.0202  0.2755  1429.9697  0.157614 -419.182963 -419.173137 -419.172193 -419.218326  35.382 -1799.256556 -1809.976919 -1820.645827 -1671.576044
103872  gdb_103873                 CC1(CO)NC1CC#C       4.18209    0.768870    0.711530   2.0059   82.09 -0.2454  0.0549  0.3003  1609.8953  0.168101 -403.084759 -403.074308 -403.073364 -403.120783  37.847 -1886.236833 -1897.454184 -1908.716088 -1752.593731
103873  gdb_103874                 CC1(CO)NC1CC#N       2.94794    0.928550    0.780890   6.3134   76.98 -0.2545  0.0412  0.2957  1469.6696  0.157971 -419.196333 -419.186280 -419.185336 -419.231890  35.726 -1807.646351 -1818.224270 -1828.893178 -1680.087577
103874  gdb_103875                 CC1(CO)OC1CC#C       4.24803    0.791530    0.731190   1.6674   78.10 -0.2611  0.0473  0.3083  1562.5160  0.155632 -422.971505 -422.961339 -422.960395 -423.007137  36.856 -1827.439867 -1837.947506 -1848.616414 -1700.288346
103875  gdb_103876                 CC1(CO)OC1CC#N       4.32842    0.787010    0.729680   3.7889   73.07 -0.2751  0.0260  0.3011  1533.6616  0.145362 -439.078785 -439.068987 -439.068043 -439.114256  34.773 -1746.154862 -1756.004243 -1766.080155 -1625.279685
103876  gdb_103877                 CCC1(C)CC1CC#C       3.43176    0.804190    0.737730   0.8749   92.78 -0.2522  0.0587  0.3109  1651.2630  0.203010 -351.118233 -351.107520 -351.106576 -351.154179  39.906 -2192.179474 -2205.899330 -2218.940222 -2038.995114
103877  gdb_103878                 CCC1(C)CC1CC#N       3.42141    0.806390    0.739360   4.3378   87.54 -0.2790  0.0391  0.3181  1616.5891  0.192879 -367.227400 -367.217085 -367.216140 -367.263136  37.746 -2112.078577 -2125.159002 -2137.606271 -1965.139815
103878  gdb_103879                 CCC1(C)CN1CC#C       2.33137    1.253750    1.005590   0.9263   88.16 -0.2246  0.0396  0.2642  1307.4958  0.191173 -367.150287 -367.139845 -367.138901 -367.185429  39.060 -2063.689476 -2076.690207 -2089.138103 -1916.377973
103879  gdb_103880                 CCC1(C)CN1CC#N       2.93204    0.951790    0.819290   4.8820   84.22 -0.2466  0.0260  0.2726  1471.6919  0.180796 -383.258689 -383.248563 -383.247619 -383.294010  36.947 -1983.108535 -1995.418379 -2007.273279 -1842.286730
103880  gdb_103881                 CCC1(C)NC1CC#N       3.50424    0.817450    0.746650   4.7807   84.21 -0.2580  0.0387  0.2967  1587.9332  0.181442 -383.272830 -383.262610 -383.261666 -383.308690  36.958 -1991.982140 -2004.232998 -2016.087898 -1851.498562
103881  gdb_103882                 CCC1(C)OC1CC#C       3.43171    0.842010    0.764550   2.0292   85.60 -0.2562  0.0529  0.3092  1579.5956  0.178674 -387.048375 -387.037789 -387.036845 -387.084618  38.481 -2012.009717 -2024.031535 -2035.886435 -1872.126666
103882  gdb_103883                 CCC1(C)OC1CC#N       3.43522    0.842610    0.764220   5.1547   80.45 -0.2773  0.0317  0.3090  1548.2915  0.168444 -403.156151 -403.145939 -403.144995 -403.192273  36.370 -1931.035956 -1942.403281 -1953.665185 -1797.454350
103883  gdb_103884                 CCC1(O)CC1CC#C       3.67531    0.799050    0.740020   1.6725   85.38 -0.2522  0.0553  0.3075  1606.4687  0.179119 -387.044284 -387.033812 -387.032868 -387.079978  38.852 -2009.442578 -2021.535931 -2033.390831 -1869.215024
103884  gdb_103885                 CCC1(O)CC1CC#N       3.66108    0.801100    0.741740   4.6442   80.22 -0.2690  0.0360  0.3050  1571.8268  0.168917 -403.153157 -403.143062 -403.142118 -403.188698  36.720 -1929.157194 -1940.597938 -1951.859842 -1795.211005
103885  gdb_103886                 COC1(C)CC1CC#C       3.35213    0.880500    0.798240   1.6535   85.68 -0.2484  0.0623  0.3107  1522.0591  0.178795 -387.036023 -387.025538 -387.024594 -387.071683  38.423 -2004.258726 -2016.343922 -2028.198822 -1864.009837
103886  gdb_103887                 COC1(C)CC1CC#N       3.32192    0.889480    0.804450   4.7578   80.52 -0.2632  0.0430  0.3062  1482.6843  0.168636 -403.145664 -403.135569 -403.134625 -403.181190  36.266 -1924.455269 -1935.896013 -1947.157917 -1790.499668
103887  gdb_103888                 OCC1(O)CC1CC#C       3.07717    0.909920    0.793590   2.2364   77.98 -0.2564  0.0504  0.3068  1463.4024  0.156269 -422.967862 -422.957934 -422.956990 -423.003062  36.951 -1825.153852 -1835.810837 -1846.479745 -1697.731247
103888  gdb_103889                 OCC1(O)CC1CC#N       3.04877    0.919050    0.798340   4.7278   72.85 -0.2717  0.0323  0.3040  1425.7080  0.146009 -439.076546 -439.066976 -439.066032 -439.111591  34.873 -1744.749869 -1754.742322 -1764.818234 -1623.607374
103889  gdb_103890                 CC1(CO)CC1CC=O       4.29571    0.699300    0.669740   2.8441   80.93 -0.2441 -0.0187  0.2254  1701.6144  0.179228 -424.219062 -424.208468 -424.207523 -424.255624  37.525 -1982.441493 -1994.457663 -2006.311935 -1842.502593
103890  gdb_103891                 CC1(CO)CC1NC=O       2.95245    1.008240    0.917090   2.4532   76.44 -0.2455  0.0263  0.2718  1347.6143  0.169138 -440.292116 -440.281883 -440.280939 -440.327776  36.619 -1879.679364 -1891.032884 -1902.294789 -1745.551825
103891  gdb_103892                 CC1(CO)CC1OC=N       3.72339    0.821200    0.787800   2.6388   78.14 -0.2531  0.0174  0.2705  1512.0731  0.168377 -440.259730 -440.249405 -440.248461 -440.295890  36.589 -1859.356858 -1870.652647 -1881.914551 -1725.543073
103892  gdb_103893                 CC1(CO)CC1OC=O       2.89951    0.907520    0.848490   4.3550   73.59 -0.2652  0.0055  0.2707  1430.5474  0.156246 -460.164139 -460.154067 -460.153123 -460.200073  35.604 -1811.643583 -1822.209580 -1832.878488 -1684.425546
103893  gdb_103894                 CC1(CO)CN1CC=O       4.48971    0.725020    0.690550   1.9266   76.76 -0.2437 -0.0256  0.2181  1639.1676  0.167403 -440.255050 -440.244741 -440.243796 -440.291144  36.610 -1856.420116 -1867.725945 -1878.987222 -1722.564916
103894  gdb_103895                 CC1(CO)NC1CC=O       2.98781    0.855740    0.739160   4.8218   77.36 -0.2332 -0.0142  0.2191  1557.1384  0.168140 -440.266442 -440.255999 -440.255055 -440.302845  36.651 -1863.568698 -1874.790442 -1886.052346 -1729.907399
103895  gdb_103896                 CC1(CO)OC1CC=O       4.46583    0.731460    0.689770   1.7344   73.33 -0.2538 -0.0293  0.2245  1625.6592  0.155515 -460.150048 -460.139854 -460.138910 -460.186406  35.705 -1802.801354 -1813.290794 -1823.959703 -1675.849381
103896  gdb_103897                 CCC1(C)CC1CC=O       3.36126    0.754830    0.697260   2.9883   88.06 -0.2422 -0.0177  0.2245  1713.5605  0.202943 -388.297011 -388.286307 -388.285363 -388.333541  38.694 -2167.688425 -2181.413302 -2194.454194 -2014.614507
103897  gdb_103898                 CCC1(C)CC1NC=O       2.29626    1.111460    1.020470   3.3342   83.38 -0.2432  0.0272  0.2704  1348.7535  0.192631 -404.370729 -404.360327 -404.359383 -404.406675  37.840 -2065.342962 -2078.368166 -2090.816062 -1918.279953
103898  gdb_103899                 CCC1(C)CC1OC=O       2.59007    0.960820    0.848130   3.9390   80.47 -0.2679  0.0033  0.2712  1471.8828  0.179580 -424.241917 -424.231558 -424.230614 -424.278320  36.873 -1996.783211 -2008.946846 -2020.801746 -1856.744538
103899  gdb_103900                 CCC1(C)CN1CC=O       3.35932    0.795870    0.721800   3.1251   84.30 -0.2360 -0.0213  0.2147  1647.1925  0.190745 -404.332443 -404.321836 -404.320892 -404.368918  37.955 -2041.318152 -2054.214717 -2066.662613 -1894.587095
103900  gdb_103901                 CCC1(C)NC1CC=O       3.44110    0.772310    0.708950   3.3094   84.67 -0.2373 -0.0181  0.2192  1672.8939  0.191648 -404.342782 -404.332202 -404.331258 -404.379426  37.849 -2047.805968 -2060.719476 -2073.167372 -1901.180960
103901  gdb_103902                 CCC1(C)OC1CC=O       3.39860    0.795970    0.724150   3.2620   80.77 -0.2490 -0.0245  0.2245  1631.1421  0.178652 -424.227163 -424.216578 -424.215634 -424.264033  37.278 -1987.524943 -1999.546761 -2011.401661 -1847.779317
103902  gdb_103903                 CCC1(O)CC1CC=O       3.36146    0.782080    0.716440   2.6335   80.29 -0.2456 -0.0195  0.2261  1635.5905  0.179127 -424.222806 -424.212365 -424.211421 -424.259247  37.553 -1984.790887 -1996.903065 -2008.757965 -1844.776059
103903  gdb_103904                 CCC1(O)CC1NC=O       2.34763    1.153120    1.016680   4.2766   76.36 -0.2427  0.0259  0.2686  1297.3275  0.168872 -440.294738 -440.284657 -440.283713 -440.330049  36.722 -1881.324693 -1892.773594 -1904.035498 -1746.978153
103904  gdb_103905                 CCC1(O)CC1OC=N       2.64871    0.980770    0.861530   3.0403   78.06 -0.2506  0.0203  0.2708  1438.4231  0.167980 -440.263999 -440.253747 -440.252803 -440.299976  36.783 -1862.035694 -1873.377291 -1884.639195 -1728.107075
103905  gdb_103906                 CCC1(O)CC1OC=O       2.68348    0.967740    0.852170   4.1488   73.27 -0.2695  0.0016  0.2710  1422.2702  0.155674 -460.166844 -460.156733 -460.155789 -460.202965  35.824 -1813.340995 -1823.882519 -1834.551427 -1686.240302
103906  gdb_103907                 COC1(C)CC1CC=O       3.31785    0.820820    0.749230   3.8956   81.09 -0.2398 -0.0145  0.2253  1584.8203  0.178823 -424.214498 -424.204060 -424.203115 -424.250660  37.149 -1979.577542 -1991.691603 -2003.545876 -1839.387639
103907  gdb_103908                 COC1(C)CC1NC=O       3.25805    0.925510    0.825530   4.4851   78.84 -0.2341  0.0353  0.2694  1458.2487  0.168539 -440.287473 -440.277332 -440.276388 -440.323208  36.327 -1876.765840 -1888.177091 -1899.438995 -1742.685364
103908  gdb_103909                 COC1(C)CC1OC=N       2.54191    1.115820    0.961640   4.2255   78.36 -0.2486  0.0311  0.2797  1336.9511  0.167746 -440.251824 -440.241622 -440.240677 -440.287381  36.322 -1854.395772 -1865.768745 -1877.030021 -1720.203599
103909  gdb_103910                 COC1(C)CC1OC=O       2.51869    1.142810    0.973040   5.0344   73.37 -0.2636  0.0145  0.2781  1297.9719  0.155540 -460.155500 -460.145505 -460.144561 -460.190767  35.331 -1806.222533 -1816.836848 -1827.505756 -1678.585947
103910  gdb_103911                 OCC1(O)CC1CC=O       3.07995    0.854920    0.758910   1.8622   73.34 -0.2410 -0.0255  0.2154  1503.9919  0.156267 -460.146007 -460.136080 -460.135135 -460.181956  35.745 -1800.265590 -1810.922576 -1821.590856 -1673.056966
103911  gdb_103912                 OCC1(O)CC1NC=O       2.17922    1.557420    1.098160   4.4926   69.26 -0.2442  0.0038  0.2480  1125.7771  0.147321 -476.229104 -476.220235 -476.219291 -476.262461  33.626 -1703.805534 -1714.237244 -1724.313156 -1581.347780
103912  gdb_103913                 OCC1(O)CC1OC=N       3.46720    0.865310    0.775370   1.8586   71.52 -0.2501  0.0181  0.2683  1476.9422  0.144955 -476.185997 -476.176115 -476.175170 -476.221553  35.202 -1676.755504 -1686.551547 -1696.626831 -1555.677642
103913  gdb_103914                 OCC1(O)CC1OC=O       3.48955    0.857740    0.769750   2.9982   66.65 -0.2589 -0.0008  0.2581  1455.1209  0.132660 -496.088653 -496.078933 -496.077989 -496.124157  34.232 -1627.942206 -1636.951353 -1646.434269 -1513.569278
103914  gdb_103915              CC1(CO)CC2(O)CC12       2.85385    1.216970    1.021940   0.3518   78.60 -0.2464  0.0730  0.3194  1239.9091  0.180590 -424.189384 -424.179804 -424.178860 -424.223088  37.003 -1963.818281 -1976.470745 -1988.325645 -1822.085961
103915  gdb_103916              CC12CC(C)(CO)C1N2       2.53646    1.384420    1.105480   2.5795   82.43 -0.2346  0.0673  0.3018  1212.7312  0.193217 -404.312833 -404.303161 -404.302217 -404.346578  37.183 -2029.012701 -2042.495987 -2054.943883 -1880.568544
103916  gdb_103917              CC12CC(C)(CO)C1O2       3.18157    1.123310    1.049650   0.7269   78.76 -0.2439  0.0747  0.3186  1262.2650  0.179900 -424.194479 -424.184757 -424.183813 -424.228473  36.802 -1967.015439 -1979.578797 -1991.433697 -1825.465097
103917  gdb_103918              CC12CC(O)(CO)C1N2       3.42503    1.102520    1.038300   2.5429   75.39 -0.2389  0.0554  0.2943  1244.8921  0.169614 -440.239781 -440.230492 -440.229547 -440.273341  35.752 -1846.838681 -1858.784569 -1870.045846 -1711.393373
103918  gdb_103919              CC12CC(O)(CO)C1O2       3.48285    1.108480    1.046810   1.1619   71.71 -0.2469  0.0576  0.3044  1225.2145  0.156576 -460.123058 -460.113763 -460.112819 -460.156704  35.305 -1785.864886 -1796.918457 -1807.587365 -1657.211108
103919  gdb_103920              CC12CC1C(C)(CO)C2       3.09021    1.111890    1.032980   1.1347   86.11 -0.2412  0.0762  0.3175  1305.4237  0.204292 -388.266442 -388.256594 -388.255650 -388.300441  38.086 -2148.506102 -2162.768127 -2175.809019 -1993.843959
103920  gdb_103921              CC12CC1C(C)(CO)O2       2.92766    1.222780    1.148450   2.6176   78.60 -0.2381  0.0729  0.3110  1202.7473  0.180444 -424.195022 -424.185609 -424.184665 -424.228601  36.428 -1967.356177 -1980.113435 -1991.968335 -1825.545418
103921  gdb_103922              CC12CC1C(O)(CO)C2       3.34100    1.104980    1.032550   1.9716   79.11 -0.2350  0.0629  0.2979  1266.7064  0.180996 -424.196569 -424.187147 -424.186203 -424.230186  36.594 -1968.326933 -1981.078543 -1992.933443 -1826.540020
103922  gdb_103923              CC12CN1C(C)(CO)C2       3.17855    1.145550    1.055450   0.8313   82.06 -0.2289  0.0666  0.2955  1263.0862  0.192654 -404.307816 -404.298116 -404.297172 -404.341809  37.326 -2025.864488 -2039.330204 -2051.778100 -1877.575954
103923  gdb_103924              CCC1(C)CC2(C)CC12       3.01849    1.099620    1.021150   0.2387   93.06 -0.2401  0.0847  0.3248  1367.8650  0.227690 -352.344194 -352.334141 -352.333196 -352.378347  39.376 -2333.629415 -2349.540533 -2363.766790 -2165.948970
103924  gdb_103925              CCC1(C)CC2(C)NC12       3.06341    1.108240    1.031040   1.6694   89.84 -0.2187  0.0818  0.3005  1343.7453  0.216239 -368.385883 -368.375947 -368.375003 -368.419921  38.659 -2211.185466 -2226.280823 -2239.914711 -2049.810232
103925  gdb_103926              CCC1(C)CC2(C)OC12       3.10944    1.110900    1.035290   1.7375   85.74 -0.2419  0.0850  0.3270  1325.0605  0.203345 -388.272395 -388.262499 -388.261555 -388.306474  38.056 -2152.241663 -2166.473567 -2179.514460 -1997.629721
103926  gdb_103927              CCC1(C)CC2(O)CC12       3.06579    1.105910    1.027120   1.1401   85.61 -0.2448  0.0815  0.3263  1311.4008  0.204014 -388.266650 -388.256875 -388.255931 -388.300522  38.273 -2148.636624 -2162.944457 -2175.985349 -1993.894787
103927  gdb_103928              CCC1(C)OC2(C)CC12       2.91744    1.197500    1.116230   1.4263   85.94 -0.2266  0.0851  0.3116  1271.6513  0.203317 -388.271215 -388.261319 -388.260375 -388.305340  38.175 -2151.501203 -2165.733107 -2178.773999 -1996.918126
103928  gdb_103929              CCC1(O)CC2(C)CC12       3.18880    1.099790    1.028760   1.1669   86.09 -0.2369  0.0716  0.3085  1325.3590  0.203849 -388.272681 -388.262814 -388.261870 -388.306743  38.325 -2152.421131 -2166.671233 -2179.712125 -1997.798521
103929  gdb_103930              CCC1(O)CC2(C)NC12       3.23829    1.105790    1.038750   0.8619   82.78 -0.2218  0.0700  0.2918  1301.6759  0.192447 -404.313838 -404.304093 -404.303149 -404.347766  37.611 -2029.643348 -2043.080825 -2055.528721 -1881.314025
103930  gdb_103931              CCC1(O)CC2(C)OC12       3.28246    1.108360    1.044690   1.7147   78.72 -0.2460  0.0634  0.3094  1282.2950  0.179560 -424.199479 -424.189779 -424.188835 -424.233460  36.989 -1970.152984 -1982.730147 -1994.585047 -1828.594484
103931  gdb_103932              CCC1(O)CC2(O)CC12       3.24291    1.104110    1.034750   2.4091   78.64 -0.2416  0.0703  0.3119  1269.3807  0.180196 -424.194457 -424.184888 -424.183944 -424.228186  37.201 -1967.001634 -1979.661001 -1991.515901 -1825.285002
103932  gdb_103933              COC1(C)CC2(C)CC12       3.11312    1.167110    1.072920   1.1506   86.43 -0.2375  0.0868  0.3244  1283.5475  0.203677 -388.264101 -388.254287 -388.253342 -388.298028  37.842 -2147.037104 -2161.320464 -2174.360728 -1992.329780
103933  gdb_103934              COC1(C)CC2(C)NC12       3.19575    1.164430    1.074530   2.2226   83.12 -0.2208  0.0801  0.3009  1266.1424  0.192087 -404.300605 -404.290868 -404.289924 -404.334578  37.139 -2021.339521 -2034.782019 -2047.229915 -1873.038436
103934  gdb_103935              COC1(C)CC2(C)OC12       3.25105    1.165750    1.079380   2.7106   79.07 -0.2437  0.0853  0.3290  1248.1593  0.179225 -424.186657 -424.176968 -424.176023 -424.220656  36.516 -1962.107064 -1974.691129 -1986.545402 -1820.559859
103935  gdb_103936              COC1(C)CC2(O)CC12       3.15865    1.175630    1.080380   1.3111   78.96 -0.2404  0.0805  0.3209  1226.9958  0.180015 -424.186169 -424.176632 -424.175687 -424.219837  36.727 -1961.800839 -1974.480286 -1986.334559 -1820.045929
103936  gdb_103937              OCC1(O)CC2(O)CC12       3.39651    1.109270    1.040350   3.2064   71.71 -0.2401  0.0615  0.3015  1210.1641  0.157306 -460.118261 -460.109129 -460.108185 -460.151573  35.481 -1782.854725 -1794.010580 -1804.679488 -1653.991360
103937  gdb_103938              CC1(CC2(C1)CC2)CO       2.97262    1.081290    0.954380   1.4688   86.22 -0.2542  0.0689  0.3231  1357.1839  0.204529 -388.266229 -388.256528 -388.255584 -388.300601  37.591 -2148.372443 -2162.726711 -2175.767603 -1993.944360
103938  gdb_103939              CC1(CO)CC2(CC2)O1       3.02435    1.162440    1.031400   2.2996   79.02 -0.2314  0.0729  0.3042  1263.1495  0.180839 -424.198872 -424.189613 -424.188669 -424.232873  35.782 -1969.772086 -1982.625981 -1994.480881 -1828.226136
103939  gdb_103940              CC1(CO)CC2(CN2)C1       3.00494    1.083650    0.956710   1.3425   82.55 -0.2387  0.0655  0.3042  1330.0694  0.193341 -404.308963 -404.299433 -404.298488 -404.343169  36.683 -2026.584241 -2040.156633 -2052.603902 -1878.429366
103940  gdb_103941              CC1(CO)CC2(CO2)C1       3.05174    1.078120    0.953720   1.9549   78.70 -0.2582  0.0629  0.3211  1312.8638  0.180579 -424.192596 -424.183180 -424.182235 -424.226709  35.950 -1965.833840 -1978.589215 -1990.443488 -1824.358171
103941  gdb_103942              CCC1(CC2(C1)CC2)C       3.36931    0.976920    0.918140   0.1790   93.47 -0.2585  0.0826  0.3411  1455.9406  0.227977 -352.343100 -352.333165 -352.332220 -352.377724  38.837 -2332.942920 -2348.928084 -2363.154341 -2165.558032
103942  gdb_103943              CCC1(C)CC2(CC2)O1       3.05210    1.115030    1.001050   1.4475   86.32 -0.2214  0.0814  0.3028  1342.0528  0.203763 -388.274299 -388.264573 -388.263629 -388.308801  37.559 -2153.436440 -2167.775021 -2180.815913 -1999.089934
103943  gdb_103944              CCC1(C)CC2(CO2)C1       3.48028    0.976050    0.919900   1.8891   85.93 -0.2560  0.0761  0.3321  1409.0478  0.204024 -388.269629 -388.259980 -388.259036 -388.303932  37.208 -2150.505973 -2164.892872 -2177.933764 -1996.034593
103944  gdb_103945              CCC1(CC2(C1)CC2)O       3.08231    1.065190    0.951070   1.3815   86.19 -0.2478  0.0701  0.3178  1371.9072  0.204148 -388.272298 -388.262569 -388.261625 -388.306637  37.844 -2152.180795 -2166.517493 -2179.558385 -1997.732005
103945  gdb_103946              CCC1(O)CC2(CN2)C1       3.11289    1.074750    0.957600   2.2262   82.60 -0.2379  0.0658  0.3038  1342.8125  0.192886 -404.313862 -404.304285 -404.303341 -404.348178  36.965 -2029.658408 -2043.201307 -2055.649203 -1881.572559
103946  gdb_103947              CCC1(O)CC2(CO2)C1       3.73253    0.971290    0.927980   2.0097   78.99 -0.2562  0.0619  0.3182  1367.3655  0.180139 -424.197820 -424.188368 -424.187424 -424.232084  36.169 -1969.111947 -1981.844732 -1993.699632 -1827.731032
103947  gdb_103948              CC1(CC2(C1)CC2)OC       3.53671    1.020230    0.956660   1.0401   86.75 -0.2406  0.0861  0.3267  1372.1678  0.203827 -388.261622 -388.251903 -388.250958 -388.295916  37.407 -2145.481509 -2159.824482 -2172.864747 -1991.004481
103948  gdb_103949              COC1(C)CC2(CN2)C1       3.58375    1.022040    0.958590   2.5106   83.06 -0.2395  0.0799  0.3195  1345.6976  0.192638 -404.303810 -404.294272 -404.293328 -404.337930  36.491 -2023.350687 -2036.918059 -2049.365955 -1875.141847
103949  gdb_103950              COC1(C)CC2(CO2)C1       3.62036    1.021400    0.957410   2.4474   79.19 -0.2514  0.0754  0.3268  1327.0866  0.179871 -424.187422 -424.177995 -424.177050 -424.221483  35.757 -1962.587108 -1975.335581 -1987.189854 -1821.078809
103950  gdb_103951              C1CC12CC(C2)(CO)O       3.16897    1.081740    0.968430   2.2983   78.81 -0.2551  0.0650  0.3201  1302.0738  0.181316 -424.197387 -424.188159 -424.187214 -424.231110  36.069 -1968.840235 -1981.713583 -1993.567855 -1827.119838
103951  gdb_103952              OCC1(O)CC2(CN2)C1       3.27404    1.082720    0.972850   1.9151   75.58 -0.2386  0.0603  0.2988  1276.9392  0.170046 -440.238582 -440.229483 -440.228539 -440.272303  35.195 -1846.086297 -1858.151413 -1869.413317 -1710.742019
103952  gdb_103953              OCC1(O)CC2(CO2)C1       3.31859    1.088040    0.977860   1.1123   71.97 -0.2523  0.0592  0.3116  1254.3234  0.157065 -460.121983 -460.112937 -460.111993 -460.155803  34.562 -1785.190314 -1796.400135 -1807.069043 -1656.645723
103953  gdb_103954              CC1(CO)CC2C(O)C12       3.24345    1.161490    1.045790   1.5376   77.86 -0.2483  0.0605  0.3088  1220.6192  0.181576 -424.186327 -424.177059 -424.176115 -424.219649  36.148 -1961.899986 -1974.748233 -1986.603133 -1819.927957
103954  gdb_103955              CC1(CO)OC2C(O)C12       3.33609    1.239490    1.123140   1.7337   70.46 -0.2393  0.0561  0.2954  1136.8488  0.157970 -460.110783 -460.102040 -460.101096 -460.143719  34.087 -1778.162213 -1789.562169 -1800.231077 -1649.062904
103955  gdb_103956              CC1C2CC(C)(CO)C12       2.46358    1.342000    1.080050   1.2558   85.64 -0.2461  0.0733  0.3195  1243.7752  0.204938 -388.257436 -388.247752 -388.246808 -388.291338  37.575 -2142.854756 -2157.219692 -2170.260584 -1988.131745
103956  gdb_103957              CC1C2CC(C)(CO)N12       2.04434    1.738700    1.211660   1.7139   81.55 -0.2220  0.0618  0.2838  1139.2344  0.193484 -404.295241 -404.285861 -404.284917 -404.328745  36.637 -2017.973563 -2031.640081 -2044.087977 -1869.378176
103957  gdb_103958              CC1C2CC(O)(CO)C12       2.64041    1.318320    1.085550   2.1069   78.49 -0.2369  0.0608  0.2977  1201.3698  0.181646 -424.187884 -424.178632 -424.177688 -424.221342  36.079 -1962.877017 -1975.735304 -1987.590204 -1820.990330
103958  gdb_103959                CC1C2N1CC2(C)CO       2.51066    1.345870    1.076590   1.6202   81.60 -0.2225  0.0635  0.2860  1224.6609  0.193489 -404.294599 -404.285064 -404.284120 -404.328534  36.651 -2017.570702 -2031.139956 -2043.587853 -1869.245772
103959  gdb_103960                CC1C2N1CC2(O)CO       2.72378    1.322820    1.089460   3.8570   74.77 -0.2205  0.0533  0.2737  1178.1251  0.169892 -440.223699 -440.214535 -440.213591 -440.257179  35.277 -1836.747081 -1848.771408 -1860.033312 -1701.251573
103960  gdb_103961              CC1C2OC(C)(CO)C12       2.48566    1.460850    1.149260   2.4768   78.14 -0.2412  0.0656  0.3068  1161.8547  0.181198 -424.183725 -424.174485 -424.173541 -424.217228  35.785 -1960.267207 -1973.133025 -1984.987925 -1818.408758
103961  gdb_103962              CCC1(C)CC2C(C)C12       2.17912    1.468270    1.108370   0.1664   92.34 -0.2454  0.0806  0.3260  1268.6208  0.228288 -352.335332 -352.325374 -352.324430 -352.369665  38.872 -2328.068430 -2344.039162 -2358.266046 -2160.500937
103962  gdb_103963              CCC1(C)CC2C(O)C12       2.42932    1.385420    1.103980   1.4696   85.17 -0.2441  0.0732  0.3174  1231.0682  0.204869 -388.262878 -388.253293 -388.252349 -388.296575  37.551 -2146.269660 -2160.696720 -2173.737612 -1991.418009
103963  gdb_103964                CCC1(C)CC2C1N2C       3.22046    1.146560    1.032950   1.0530   89.37 -0.2244  0.0775  0.3018  1310.3897  0.216423 -368.367900 -368.358155 -368.357211 -368.401688  38.031 -2199.900972 -2215.116183 -2228.750071 -2038.368860
103964  gdb_103965              CCC1(C)CN2C(C)C12       2.42675    1.353750    1.076680   1.6937   88.64 -0.2209  0.0730  0.2939  1273.8988  0.216694 -368.372826 -368.362988 -368.362044 -368.407084  38.028 -2202.992081 -2218.148934 -2231.782822 -2041.754899
103965  gdb_103966              CCC1(C)OC2C(C)C12       2.42158    1.440910    1.124980   1.4417   85.39 -0.2305  0.0806  0.3111  1224.2552  0.204243 -388.259997 -388.250344 -388.249400 -388.293907  37.425 -2144.461807 -2158.846196 -2171.887088 -1989.743815
103966  gdb_103967              CCC1(C)OC2C(O)C12       2.47641    1.490720    1.160740   1.6841   77.58 -0.2326  0.0632  0.2958  1155.2642  0.180908 -424.186341 -424.177116 -424.176171 -424.219849  35.849 -1961.908771 -1974.784001 -1986.638273 -1820.053459
103967  gdb_103968              CCC1(O)CC2C(C)C12       2.28762    1.450140    1.120280   1.1520   85.34 -0.2408  0.0751  0.3160  1223.5653  0.204646 -388.264459 -388.254819 -388.253875 -388.298274  37.701 -2147.261752 -2161.654298 -2174.695190 -1992.484147
103968  gdb_103969              CCC1(O)CC2C(O)C12       2.54070    1.381250    1.115950   1.8211   78.09 -0.2392  0.0682  0.3074  1185.1969  0.180988 -424.191553 -424.182153 -424.181209 -424.225137  36.516 -1965.179348 -1977.944764 -1989.799664 -1823.371727
103969  gdb_103970                CCC1(O)CC2C1N2C       3.33311    1.179910    1.066830   2.3320   82.41 -0.2245  0.0629  0.2874  1249.9369  0.192685 -404.300643 -404.291092 -404.290148 -404.334344  36.884 -2021.363366 -2034.922581 -2047.370477 -1872.891599
103970  gdb_103971              CCC1(O)CN2C(C)C12       2.56057    1.338300    1.083990   2.5506   81.62 -0.2220  0.0615  0.2835  1231.2760  0.192712 -404.300069 -404.290413 -404.289469 -404.334094  37.065 -2021.003176 -2034.496502 -2046.944398 -1872.734722
103971  gdb_103972              CN1C2CC(C)(CO)C12       2.31195    1.500800    1.147630   1.1624   81.85 -0.2313  0.0565  0.2877  1174.1571  0.193095 -404.290923 -404.281398 -404.280453 -404.324749  36.672 -2015.263979 -2028.839508 -2041.286777 -1866.870650
103972  gdb_103973              CN1C2CC(O)(CO)C12       2.52466    1.427650    1.138280   1.5702   74.81 -0.2280  0.0516  0.2796  1142.6252  0.169937 -440.221183 -440.212194 -440.211250 -440.254441  34.964 -1835.168268 -1847.302410 -1858.564314 -1699.533453
103973  gdb_103974              COC1(C)CC2C(C)C12       2.42902    1.473880    1.152110   1.0871   85.80 -0.2391  0.0834  0.3226  1201.8357  0.204249 -388.257446 -388.247726 -388.246782 -388.291365  37.358 -2142.861031 -2157.203377 -2170.244269 -1988.148687
103974  gdb_103975              COC1(C)CC2C(O)C12       2.46384    1.563690    1.206900   2.6434   77.94 -0.2365  0.0737  0.3103  1121.3934  0.181245 -424.187172 -424.178048 -424.177104 -424.220376  35.584 -1962.430231 -1975.368839 -1987.223739 -1820.384156
103975  gdb_103976                COC1(C)CC2C1N2C       3.30346    1.212600    1.083240   1.8603   82.74 -0.2274  0.0815  0.3089  1230.7347  0.192198 -404.284571 -404.275027 -404.274083 -404.318199  36.596 -2011.278042 -2024.841649 -2037.289545 -1862.760466
103976  gdb_103977              COC1(C)CN2C(C)C12       2.50306    1.480940    1.156330   1.5993   82.05 -0.2260  0.0728  0.2988  1177.5072  0.192734 -404.294460 -404.284919 -404.283975 -404.328214  36.437 -2017.483478 -2031.048968 -2043.496864 -1869.044969
103977  gdb_103978              OCC1(O)CC2C(O)C12       2.15792    1.777070    1.204280   3.1424   71.08 -0.2294  0.0514  0.2808  1066.6424  0.158063 -460.115472 -460.106608 -460.105664 -460.148538  34.606 -1781.104603 -1792.428630 -1803.097538 -1652.086870
103978  gdb_103979                CC1(CO)CC2CC12O       2.55062    1.320550    1.220100   1.1492   78.06 -0.2452  0.0735  0.3187  1153.7302  0.180751 -424.189709 -424.180150 -424.179205 -424.223261  36.946 -1964.022221 -1976.687863 -1988.542136 -1822.194520
103979  gdb_103980                CC1(CO)OC2CC12O       2.60394    1.371000    1.268150   2.8974   70.85 -0.2351  0.0640  0.2990  1096.7183  0.156988 -460.112664 -460.103569 -460.102625 -460.145838  35.121 -1779.342558 -1790.521630 -1801.190538 -1650.392596
103980  gdb_103981                CC12CC1CC2(C)CO       2.49231    1.311460    1.200660   1.6045   85.36 -0.2428  0.0743  0.3171  1202.5236  0.204395 -388.264959 -388.255139 -388.254194 -388.298715  38.091 -2147.575506 -2161.855101 -2174.895366 -1992.760879
103981  gdb_103982                CC12CC1CC2(O)CO       2.62643    1.336450    1.198680   2.4077   78.46 -0.2431  0.0624  0.3055  1157.9362  0.181331 -424.197516 -424.188156 -424.187212 -424.230930  36.435 -1968.921184 -1981.711700 -1993.566600 -1827.006886
103982  gdb_103983                CC12CC1OC2(C)CO       2.54641    1.362600    1.251110   2.4916   77.91 -0.2352  0.0738  0.3090  1144.2702  0.180652 -424.190456 -424.181079 -424.180135 -424.223873  36.269 -1964.490971 -1977.270819 -1989.125719 -1822.578555
103983  gdb_103984                CC12CN1CC2(C)CO       2.55187    1.317410    1.212570   1.9747   81.48 -0.2245  0.0689  0.2934  1177.8589  0.192842 -404.304183 -404.294482 -404.293537 -404.337934  37.176 -2023.584748 -2037.049836 -2049.497105 -1875.144357
103984  gdb_103985                CC12CN1CC2(O)CO       2.69699    1.338620    1.206590   2.6860   74.75 -0.2277  0.0553  0.2829  1134.8414  0.169608 -440.236306 -440.227039 -440.226095 -440.269758  35.584 -1844.658087 -1856.617781 -1867.879685 -1709.145008
103985  gdb_103986                CC12NC1CC2(C)CO       2.53632    1.312640    1.204190   2.9286   82.19 -0.2200  0.0727  0.2928  1181.4643  0.192904 -404.306483 -404.296760 -404.295816 -404.340232  37.356 -2025.028019 -2038.479302 -2050.927198 -1876.586372
103986  gdb_103987                CC12NC1CC2(O)CO       2.67025    1.334750    1.202390   3.7290   75.22 -0.2202  0.0604  0.2806  1138.3930  0.169637 -440.233807 -440.224530 -440.223585 -440.267184  35.808 -1843.089942 -1855.043361 -1866.304637 -1707.529800
103987  gdb_103988                CC12OC1CC2(C)CO       2.56956    1.310430    1.203080   2.8927   78.18 -0.2437  0.0696  0.3132  1164.8956  0.179958 -424.193041 -424.183341 -424.182397 -424.226881  36.760 -1966.113081 -1978.690244 -1990.545144 -1824.466102
103988  gdb_103989                CC12OC1CC2(O)CO       2.70684    1.333000    1.200050   4.0613   71.30 -0.2415  0.0555  0.2970  1122.4485  0.156641 -460.120064 -460.110796 -460.109852 -460.153562  35.222 -1783.986124 -1795.056638 -1805.725546 -1655.239475
103989  gdb_103990                CCC1(C)CC2CC12C       2.41531    1.294260    1.176250   0.2679   92.28 -0.2406  0.0830  0.3236  1268.5316  0.228032 -352.342232 -352.332289 -352.331345 -352.376154  39.220 -2332.398242 -2348.378386 -2362.605270 -2164.572843
103990  gdb_103991                CCC1(C)CC2CC12O       2.48283    1.299400    1.183880   1.1606   84.99 -0.2428  0.0745  0.3173  1221.1759  0.204097 -388.266897 -388.257102 -388.256158 -388.300757  38.249 -2148.791619 -2163.086901 -2176.127793 -1994.042252
103991  gdb_103992                CCC1(C)CC2NC12C       2.43003    1.307230    1.195800   1.6605   89.11 -0.2188  0.0796  0.2984  1242.1828  0.216594 -368.384605 -368.374776 -368.373832 -368.418423  38.489 -2210.383510 -2225.546010 -2239.179898 -2048.870223
103992  gdb_103993                CCC1(C)CC2OC12C       2.43992    1.313150    1.207140   1.7521   85.02 -0.2418  0.0810  0.3228  1221.6720  0.203559 -388.271427 -388.261582 -388.260638 -388.305356  37.964 -2151.634235 -2165.898142 -2178.939034 -1996.928166
103993  gdb_103994                CCC1(C)CN2CC12C       2.49608    1.301750    1.172330   1.7147   88.32 -0.2236  0.0776  0.3012  1246.3442  0.216323 -368.381683 -368.371809 -368.370865 -368.415695  38.393 -2208.549928 -2223.684191 -2237.318079 -2047.158379
103994  gdb_103995                CCC1(C)OC2CC12C       2.51336    1.344560    1.205120   1.6568   85.20 -0.2266  0.0846  0.3112  1213.2178  0.203650 -388.265619 -388.255822 -388.254878 -388.299516  37.981 -2147.989662 -2162.283690 -2175.324582 -1993.263513
103995  gdb_103996                CCC1(C)OC2CC12O       2.58106    1.350840    1.210660   2.0855   78.08 -0.2271  0.0702  0.2974  1166.2489  0.179900 -424.188150 -424.178582 -424.177638 -424.221860  36.887 -1963.043935 -1975.703929 -1987.558829 -1821.315380
103996  gdb_103997                CCC1(O)CC2CC12C       2.51397    1.317520    1.187490   1.0770   85.46 -0.2363  0.0701  0.3064  1221.5059  0.204014 -388.272365 -388.262513 -388.261568 -388.306293  38.309 -2152.222838 -2166.482353 -2179.522617 -1997.516142
103997  gdb_103998                CCC1(O)CC2CC12O       2.57946    1.329790    1.202210   2.2281   78.06 -0.2227  0.0595  0.2822  1170.8291  0.180621 -424.198881 -424.189384 -424.188439 -424.232577  36.861 -1969.777734 -1982.482281 -1994.336554 -1828.040394
103998  gdb_103999                CCC1(O)CC2NC12C       2.52538    1.329980    1.206060   0.6587   82.20 -0.2209  0.0694  0.2904  1195.7898  0.192526 -404.314189 -404.304421 -404.303477 -404.348099  37.612 -2029.863603 -2043.286648 -2055.734544 -1881.522986
103999  gdb_104000                CCC1(O)CC2OC12C       2.53545    1.334710    1.216280   1.6563   78.18 -0.2449  0.0632  0.3081  1176.0532  0.179545 -424.199989 -424.190233 -424.189289 -424.233993  37.024 -1970.473014 -1983.015036 -1994.869936 -1828.928946
104000  gdb_104001                CCC1(O)CN2CC12C       2.60240    1.322320    1.183520   2.3852   81.58 -0.2232  0.0622  0.2854  1200.1508  0.192333 -404.310646 -404.300864 -404.299920 -404.344657  37.468 -2027.640339 -2041.054599 -2053.502495 -1879.363100
104001  gdb_104002                COC1(C)CC2CC12C       2.42943    1.398910    1.259100   1.0282   85.82 -0.2372  0.0854  0.3226  1184.4423  0.203959 -388.262673 -388.252934 -388.251989 -388.296428  37.715 -2146.141021 -2160.471444 -2173.511708 -1991.325765
104002  gdb_104003                COC1(C)CC2CC12O       2.49753    1.403490    1.267600   0.8239   78.45 -0.2418  0.0807  0.3225  1137.8543  0.180128 -424.187248 -424.177702 -424.176758 -424.220887  36.669 -1962.477922 -1975.151721 -1987.006621 -1820.704813
104003  gdb_104004                COC1(C)CC2NC12C       2.46318    1.395420    1.269330   2.0570   82.55 -0.2205  0.0807  0.3012  1165.3708  0.192288 -404.299646 -404.289953 -404.289009 -404.333492  37.059 -2020.737740 -2034.207848 -2046.655744 -1872.356962
104004  gdb_104005                COC1(C)CC2OC12C       2.47711    1.400020    1.280780   2.5703   78.54 -0.2433  0.0811  0.3244  1145.9546  0.179267 -424.186098 -424.176395 -424.175451 -424.220052  36.515 -1961.756286 -1974.331567 -1986.186467 -1820.180843
104005  gdb_104006                COC1(C)CN2CC12C       2.51283    1.405030    1.252470   1.6285   82.01 -0.2251  0.0777  0.3028  1163.3628  0.192188 -404.301344 -404.291665 -404.290721 -404.335175  36.918 -2021.803250 -2035.282143 -2047.730039 -1873.413059
104006  gdb_104007                OCC1(O)CC2CC12O       2.66764    1.344310    1.212340   2.3375   71.20 -0.2234  0.0543  0.2777  1111.7087  0.157906 -460.122753 -460.113813 -460.112869 -460.155892  34.958 -1785.673496 -1796.949833 -1807.618741 -1656.701571
104007  gdb_104008                CC1(CO)CC2CC1C2       2.90781    1.335370    1.215030   1.3277   84.71 -0.2619  0.0755  0.3373  1156.7071  0.207401 -388.277704 -388.269054 -388.268110 -388.310408  34.954 -2155.573109 -2170.586889 -2183.627781 -2000.098341
104008  gdb_104009                CC1(CO)CC2CC1O2       3.00691    1.342500    1.221170   2.6195   77.31 -0.2425  0.0702  0.3127  1115.9969  0.183045 -424.200009 -424.191508 -424.190564 -424.232699  33.686 -1970.485564 -1983.815110 -1995.670010 -1828.116950
104009  gdb_104010                CC1(CO)OC2CC1C2       2.92639    1.442340    1.288170   2.6877   77.43 -0.2430  0.0818  0.3248  1082.9767  0.183633 -424.203697 -424.195521 -424.194576 -424.235998  33.210 -1972.799817 -1986.333304 -1998.187576 -1830.187102
104010  gdb_104011                CCC1(C)CC2CC1C2       2.86541    1.306160    1.188090   0.0858   91.68 -0.2860  0.0837  0.3697  1221.9209  0.230876 -352.354518 -352.345676 -352.344732 -352.387376  36.217 -2340.107818 -2356.778849 -2371.005733 -2171.614749
104011  gdb_104012                CCC1(C)CC2CC1O2       2.89955    1.343920    1.208380   1.5612   84.20 -0.2408  0.0838  0.3246  1174.0352  0.206444 -388.278165 -388.269423 -388.268479 -388.311001  35.038 -2155.862390 -2170.818440 -2183.859332 -2000.470454
104012  gdb_104013                CCC1(C)OC2CC1C2       2.90905    1.397950    1.252120   1.4327   84.80 -0.2343  0.0878  0.3221  1151.0881  0.206390 -388.278669 -388.269915 -388.268971 -388.311846  35.061 -2156.178655 -2171.127174 -2184.168066 -2001.000699
104013  gdb_104014                CCC1(O)CC2CC1C2       3.01474    1.313080    1.211920   1.3048   84.67 -0.2550  0.0719  0.3269  1173.6917  0.207033 -388.286818 -388.278185 -388.277241 -388.319507  35.138 -2161.292226 -2176.316674 -2189.357566 -2005.808046
104014  gdb_104015                CCC1(O)CC2CC1O2       3.05546    1.344860    1.228260   1.7083   77.23 -0.2426  0.0639  0.3065  1128.4845  0.182743 -424.208365 -424.199857 -424.198913 -424.241002  33.907 -1975.729029 -1989.054183 -2000.909083 -1833.327157
104015  gdb_104016                COC1(C)CC2CC1C2       2.91862    1.407920    1.265370   0.9711   85.15 -0.2430  0.0875  0.3305  1138.5063  0.206706 -388.275629 -388.267035 -388.266091 -388.308190  34.724 -2154.271027 -2169.319948 -2182.360840 -1998.706526
104016  gdb_104017                COC1(C)CC2CC1O2       2.99688    1.424940    1.275030   2.5368   77.69 -0.2363  0.0854  0.3217  1099.8279  0.182130 -424.193046 -424.184487 -424.183543 -424.225807  33.583 -1966.116219 -1979.409370 -1991.264270 -1823.792158
104017  gdb_104018                COC1(C)OC2CC1C2       2.97796    1.509470    1.333230   0.7672   78.03 -0.2454  0.0945  0.3400  1069.5156  0.182483 -424.205954 -424.197530 -424.196586 -424.238525  33.404 -1974.216105 -1987.593969 -1999.448869 -1831.772817
104018  gdb_104019                OCC1(O)CC2CC1C2       3.13036    1.326540    1.232630   2.1771   77.70 -0.2482  0.0632  0.3114  1112.1058  0.184206 -424.211289 -424.203126 -424.202182 -424.243496  33.359 -1977.563866 -1991.105510 -2002.960410 -1834.892164
104019  gdb_104020                OCC1(O)CC2CC1O2       3.19613    1.352720    1.247040   1.4744   70.18 -0.2409  0.0578  0.2987  1068.2347  0.159809 -460.132686 -460.124613 -460.123669 -460.164971  32.160 -1791.906543 -1803.726930 -1814.395838 -1662.398725
104020  gdb_104021                CC1(CO)CC2CC2C1       2.90706    1.206310    1.120390   1.5018   84.37 -0.2579  0.0740  0.3319  1231.1782  0.206373 -388.289066 -388.279919 -388.278975 -388.322538  36.113 -2162.702866 -2177.404774 -2190.445666 -2007.710025
104021  gdb_104022                CC1(CO)CC2CC2O1       2.95282    1.294700    1.196920   2.3757   77.29 -0.2379  0.0776  0.3156  1150.2244  0.182523 -424.218240 -424.209554 -424.208610 -424.251358  34.283 -1981.925681 -1995.139138 -2006.994038 -1839.825640
104022  gdb_104023                CC1(CO)CC2CN2C1       3.18451    1.165640    1.133450   2.2131   80.77 -0.2209  0.0706  0.2915  1206.8671  0.194842 -404.325246 -404.316204 -404.315260 -404.358652  35.166 -2036.801970 -2050.680587 -2063.128483 -1888.145088
104023  gdb_104024                CC1(CO)CC2NC2C1       2.93634    1.197370    1.118930   0.8788   80.93 -0.2361  0.0691  0.3052  1212.4309  0.195335 -404.332114 -404.323221 -404.322277 -404.365618  35.091 -2041.111702 -2055.083817 -2067.531713 -1892.516316
104024  gdb_104025                CC1(CO)CC2OC2C1       3.25755    1.158590    1.133860   1.1085   76.85 -0.2557  0.0699  0.3256  1184.1604  0.182628 -424.219848 -424.211097 -424.210152 -424.252843  34.331 -1982.934715 -1996.107384 -2007.961657 -1840.757491
104025  gdb_104026                CC1(CO)OC2CC2O1       3.09719    1.346060    1.236270   2.0401   70.37 -0.2391  0.0773  0.3164  1091.6539  0.157967 -460.142592 -460.134072 -460.133128 -460.175480  33.090 -1798.122647 -1809.662537 -1820.331445 -1668.993217
104026  gdb_104027                CCC1(C)CC2CC2C1       3.07101    1.118280    1.070140   0.1612   91.25 -0.2579  0.0791  0.3370  1319.7972  0.230046 -352.364854 -352.355577 -352.354633 -352.398395  37.240 -2346.593751 -2362.991816 -2377.218700 -2178.529270
104027  gdb_104028                CCC1(C)CC2CC2O1       3.03042    1.220820    1.141140   1.3082   84.69 -0.2307  0.0811  0.3118  1235.2604  0.205528 -388.292064 -388.282924 -388.281980 -388.325647  36.033 -2164.584138 -2179.290439 -2192.331331 -2009.660951
104028  gdb_104029                CCC1(C)CC2CN2C1       2.67222    1.270470    1.140270   1.5971   87.62 -0.2218  0.0799  0.3017  1244.5616  0.218489 -368.400626 -368.391454 -368.390510 -368.434116  36.384 -2220.436831 -2236.011605 -2249.645493 -2058.717722
104029  gdb_104030                CCC1(C)CC2OC2C1       2.59058    1.335360    1.181490   1.7088   84.10 -0.2541  0.0843  0.3384  1200.8206  0.205950 -388.295524 -388.286507 -388.285563 -388.328689  35.744 -2166.755319 -2181.538804 -2194.579696 -2011.569833
104030  gdb_104031                CCC1(C)OC2CC2O1       3.14425    1.277230    1.193940   0.8814   77.78 -0.2395  0.0859  0.3253  1169.3562  0.180885 -424.218713 -424.209740 -424.208795 -424.252156  34.807 -1982.222492 -1995.255854 -2007.110127 -1840.326392
104031  gdb_104032                CCC1(O)CC2CC2C1       2.75016    1.250290    1.138560   1.2506   84.17 -0.2534  0.0731  0.3265  1229.4915  0.206365 -388.294235 -388.285154 -388.284209 -388.327554  36.261 -2165.946460 -2180.689784 -2193.730048 -2010.857611
104032  gdb_104033                CCC1(O)CC2CN2C1       2.81151    1.267560    1.148800   1.9370   80.58 -0.2235  0.0663  0.2898  1200.1781  0.194647 -404.330107 -404.321148 -404.320204 -404.363367  35.346 -2039.852291 -2053.782991 -2066.230887 -1891.103793
104033  gdb_104034                CCC1(O)CC2NC2C1       2.70522    1.311110    1.175320   1.4566   81.02 -0.2366  0.0755  0.3121  1184.0220  0.195094 -404.339817 -404.330931 -404.329987 -404.372908  35.391 -2045.945404 -2059.921912 -2072.369808 -1897.090856
104034  gdb_104035                CCC1(O)CC2OC2C1       2.71554    1.328910    1.189240   1.1991   77.02 -0.2559  0.0698  0.3257  1157.2753  0.182293 -424.225142 -424.216361 -424.215416 -424.258169  34.611 -1986.256748 -1999.410591 -2011.264864 -1844.099604
104035  gdb_104036                COC1(C)CC2CC2C1       2.64124    1.401040    1.235810   1.1819   84.76 -0.2437  0.0826  0.3263  1166.9246  0.206172 -388.286653 -388.277683 -388.276739 -388.319678  35.746 -2161.188687 -2176.001664 -2189.042556 -2005.915350
104036  gdb_104037                COC1(C)CC2CC2O1       2.69741    1.505980    1.304060   0.5582   77.57 -0.2375  0.0898  0.3273  1094.9663  0.181872 -424.219394 -424.210598 -424.209654 -424.252390  34.374 -1982.649826 -1995.794257 -2007.649157 -1840.473229
104037  gdb_104038                COC1(C)CC2CN2C1       2.70013    1.418720    1.245700   1.7161   81.19 -0.2169  0.0804  0.2973  1138.9527  0.194560 -404.323023 -404.314195 -404.313251 -404.355925  34.813 -2035.407018 -2049.419921 -2061.867817 -1886.433871
104038  gdb_104039                COC1(C)CC2NC2C1       3.17147    1.183410    1.133780   2.2776   81.53 -0.2373  0.0747  0.3120  1216.0199  0.194492 -404.324809 -404.315856 -404.314912 -404.358262  34.994 -2036.527749 -2050.462214 -2062.910110 -1887.900360
104039  gdb_104040                COC1(C)CC2OC2C1       3.11910    1.203940    1.148190   2.5183   77.55 -0.2468  0.0846  0.3314  1188.9498  0.181737 -424.209579 -424.200724 -424.199780 -424.243169  34.191 -1976.490825 -1989.598233 -2001.453133 -1834.686969
104040  gdb_104041                OCC1(O)CC2CC2C1       2.82651    1.277220    1.165760   2.5074   76.79 -0.2565  0.0667  0.3232  1160.5928  0.183326 -424.221084 -424.212460 -424.211516 -424.253861  34.556 -1983.710316 -1996.962679 -2008.817579 -1841.396295
104041  gdb_104042                OCC1(O)CC2CN2C1       2.89208    1.291700    1.175150   1.8337   73.32 -0.2320  0.0633  0.2952  1133.0677  0.171569 -440.256821 -440.248313 -440.247369 -440.289614  33.623 -1857.531434 -1869.967407 -1881.229311 -1721.604827
104042  gdb_104043                OCC1(O)CC2NC2C1       2.84424    1.326870    1.201310   1.5871   73.93 -0.2367  0.0688  0.3055  1118.5509  0.172050 -440.266666 -440.258179 -440.257235 -440.299297  33.740 -1863.709260 -1876.158411 -1887.420315 -1727.680997
104043  gdb_104044                OCC1(O)CC2OC2C1       2.85381    1.346260    1.216630   0.8720   69.96 -0.2545  0.0634  0.3179  1091.6840  0.159239 -460.151872 -460.143492 -460.142547 -460.184447  32.957 -1803.945930 -1815.573672 -1826.241953 -1674.620091
104044  gdb_104045                CC1(CO)CC2CCC12       3.25891    1.159530    1.054950   1.4131   85.06 -0.2584  0.0731  0.3315  1259.2946  0.205692 -388.262432 -388.253131 -388.252187 -388.296363  36.086 -2145.989791 -2160.595063 -2173.635955 -1991.284977
104045  gdb_104046                CC1(CO)CC2COC12       3.37165    1.190730    1.084630   2.2585   77.99 -0.2398  0.0687  0.3085  1197.2561  0.182017 -424.186559 -424.177558 -424.176613 -424.220080  34.297 -1962.045568 -1975.061360 -1986.915632 -1820.198414
104046  gdb_104047                CC1(CO)CC2OCC12       3.39134    1.164120    1.076840   2.8855   77.85 -0.2377  0.0692  0.3069  1203.9363  0.181851 -424.184943 -424.175917 -424.174973 -424.218711  34.371 -1961.031513 -1974.031617 -1985.886517 -1819.339354
104047  gdb_104048                CC1(CO)NC2COC12       3.37338    1.227450    1.108570   1.0288   74.47 -0.2239  0.0592  0.2830  1162.4863  0.170763 -440.230187 -440.221431 -440.220487 -440.263362  33.609 -1840.818359 -1853.098710 -1864.360614 -1705.131461
104048  gdb_104049                CC1(CO)OC2CCC12       3.32610    1.237380    1.128060   2.5390   77.76 -0.2424  0.0696  0.3120  1176.1099  0.182303 -424.197006 -424.188264 -424.187320 -424.230228  34.077 -1968.601155 -1981.779471 -1993.634371 -1826.566375
104049  gdb_104050                CC1(CO)OC2CNC12       3.38968    1.256710    1.136290   3.3164   74.49 -0.2298  0.0680  0.2978  1147.4038  0.170982 -440.235186 -440.226565 -440.225621 -440.268170  33.434 -1843.955277 -1856.320342 -1867.582246 -1708.148524
104050  gdb_104051                CC1(CO)OC2COC12       3.44020    1.264810    1.149410   1.9303   70.67 -0.2475  0.0556  0.3032  1121.2828  0.158397 -460.117453 -460.108946 -460.108002 -460.150437  32.428 -1782.347698 -1793.895746 -1804.564654 -1653.278510
104051  gdb_104052                CCC1(C)CC2CCC12       2.77169    1.197480    1.098250   0.0882   92.01 -0.2576  0.0802  0.3378  1300.9863  0.229151 -352.339076 -352.329584 -352.328639 -352.373267  37.352 -2330.417824 -2346.680975 -2360.907231 -2162.761224
104052  gdb_104053                CCC1(C)CC2COC12       2.71446    1.279130    1.153870   1.5850   84.83 -0.2382  0.0800  0.3182  1225.6867  0.205457 -388.264757 -388.255563 -388.254619 -388.298478  35.580 -2147.448750 -2162.121165 -2175.162057 -1992.612159
104053  gdb_104054                CCC1(C)CC2OCC12       2.73576    1.249240    1.141040   1.7762   84.77 -0.2376  0.0770  0.3146  1233.0599  0.205392 -388.261840 -388.252644 -388.251700 -388.295850  35.598 -2145.618306 -2160.289466 -2173.330358 -1990.963065
104054  gdb_104055                CCC1(C)OC2CCC12       2.72127    1.303120    1.187720   1.5154   85.02 -0.2353  0.0796  0.3149  1213.2099  0.205268 -388.271119 -388.261905 -388.260961 -388.304910  35.873 -2151.440962 -2166.100827 -2179.141719 -1996.648297
104055  gdb_104056                CCC1(C)OC2COC12       2.71774    1.370730    1.228650   1.1088   77.91 -0.2443  0.0651  0.3093  1149.7898  0.181335 -424.193999 -424.185037 -424.184093 -424.227503  34.200 -1966.714235 -1979.754499 -1991.609400 -1824.856413
104056  gdb_104057                CCC1(O)CC2CCC12       2.92875    1.194120    1.106180   1.2474   84.85 -0.2461  0.0718  0.3179  1257.6304  0.205406 -388.268021 -388.258757 -388.257813 -388.302018  36.267 -2149.496939 -2164.125429 -2177.166321 -1994.833541
104057  gdb_104058                CCC1(O)CC2COC12       2.85467    1.274060    1.163880   2.1872   77.65 -0.2414  0.0635  0.3049  1182.3951  0.181612 -424.192503 -424.183480 -424.182535 -424.226170  34.563 -1965.775481 -1978.777468 -1990.631740 -1824.019943
104058  gdb_104059                CCC1(O)CC2OCC12       2.85908    1.253100    1.157310   1.5193   77.70 -0.2397  0.0656  0.3053  1185.4021  0.181576 -424.190871 -424.181881 -424.180937 -424.224690  34.559 -1964.751387 -1977.774081 -1989.628981 -1823.091230
104059  gdb_104060                COC1(C)CC2CCC12       2.81033    1.303350    1.172390   1.0257   85.36 -0.2397  0.0820  0.3217  1208.5061  0.205243 -388.260076 -388.250873 -388.249929 -388.293695  35.790 -2144.511380 -2159.178148 -2172.219040 -1989.610783
104060  gdb_104061                COC1(C)CC2COC12       2.85560    1.342520    1.207530   2.6478   78.34 -0.2386  0.0746  0.3132  1153.8624  0.181279 -424.178437 -424.169426 -424.168482 -424.212146  34.067 -1956.948940 -1969.958456 -1981.813357 -1815.219757
104061  gdb_104062                COC1(C)CC2OCC12       2.80890    1.342900    1.207640   2.2333   78.07 -0.2368  0.0771  0.3138  1149.8937  0.181407 -424.181818 -424.172883 -424.171939 -424.215305  34.101 -1959.070548 -1972.127755 -1983.982655 -1817.202058
104062  gdb_104063                COC1(C)CN2CCC12       2.82900    1.332480    1.200680   1.3824   81.72 -0.2087  0.0744  0.2832  1174.9106  0.193742 -404.293738 -404.284649 -404.283705 -404.327559  34.744 -2017.030417 -2030.879540 -2043.327436 -1868.633951
104063  gdb_104064                OCC1(O)CC2CCC12       3.00023    1.207470    1.110760   0.8751   77.36 -0.2446  0.0634  0.3080  1199.3059  0.182289 -424.190316 -424.181175 -424.180230 -424.224941  34.659 -1964.403119 -1977.331060 -1989.185332 -1823.248735
104064  gdb_104065                OCC1(O)CC2COC12       2.56169    1.571860    1.222240   1.8888   69.99 -0.2354  0.0550  0.2904  1064.4781  0.159245 -460.119446 -460.111066 -460.110122 -460.152739  32.378 -1783.598324 -1795.226065 -1805.894973 -1654.723035
104065  gdb_104066                OCC1(O)CC2OCC12       2.97313    1.269140    1.182270   2.2187   70.67 -0.2419  0.0565  0.2984  1120.2854  0.158560 -460.114383 -460.105804 -460.104859 -460.147664  32.908 -1780.421246 -1791.924113 -1802.592394 -1651.538427
104066  gdb_104067                OCC1(O)CN2CCC12       2.90876    1.263610    1.179520   1.2327   73.71 -0.2153  0.0606  0.2759  1144.7543  0.170937 -440.226919 -440.218242 -440.217298 -440.260412  33.518 -1838.767660 -1851.097584 -1862.359488 -1703.280309
104067  gdb_104068               CC1=CCC(C)(CO)C1       2.85219    1.046040    1.006870   1.5530   87.46 -0.2259  0.0340  0.2599  1361.7742  0.204947 -388.313151 -388.303258 -388.302313 -388.347447  37.953 -2177.816420 -2192.050207 -2205.090471 -2023.340647
104068  gdb_104069               CC1=CCC(O)(CO)C1       3.14955    1.032570    1.001640   2.2427   80.57 -0.2257  0.0335  0.2592  1321.4900  0.181397 -424.243312 -424.233698 -424.232754 -424.277495  36.623 -1997.658586 -2010.289715 -2022.144615 -1856.226843
104069  gdb_104070               CC1=NCC(C)(CO)O1       2.61600    1.262870    1.091340   0.7032   75.58 -0.2446  0.0252  0.2698  1219.2764  0.169901 -440.317966 -440.308441 -440.307497 -440.352418  35.211 -1895.900472 -1907.698269 -1918.960173 -1761.014902
104070  gdb_104071               CCC1(C)CC=C(C)C1       3.31431    0.972530    0.935410   0.2591   94.71 -0.2244  0.0359  0.2603  1459.9975  0.228144 -352.389175 -352.378984 -352.378040 -352.423750  39.315 -2361.855397 -2377.679919 -2391.906803 -2194.439761
104071  gdb_104072               CCC1(C)CN=C(C)O1       2.60940    1.222810    1.068480   1.5670   82.80 -0.2372  0.0350  0.2722  1288.0311  0.192917 -404.393938 -404.383966 -404.383022 -404.429082  36.837 -2079.906818 -2093.201852 -2105.649748 -1932.340547
104072  gdb_104073               CCC1(O)CC=C(C)C1       3.50155    0.985070    0.937000   1.1554   87.83 -0.2268  0.0354  0.2622  1416.3097  0.204302 -388.318466 -388.308458 -388.307514 -388.352996  38.268 -2181.151631 -2195.313254 -2208.354146 -2026.822695
104073  gdb_104074               COC1(C)CC=C(C)C1       3.37790    1.017370    0.979100   0.8347   88.13 -0.2276  0.0326  0.2602  1379.7662  0.204106 -388.306943 -388.296990 -388.296046 -388.341354  37.820 -2173.920844 -2188.116980 -2201.157872 -2019.517235
104074  gdb_104075               COC1(C)CN=C(C)O1       2.71113    1.282150    1.134140   2.2254   76.22 -0.2475  0.0310  0.2785  1207.0997  0.169170 -440.316623 -440.307027 -440.306083 -440.350946  35.187 -1895.057727 -1906.810971 -1918.072875 -1760.091209
104075  gdb_104076               COC1(C)CN=C(N)O1       2.75791    1.296150    1.149790   2.4072   72.63 -0.2230  0.0594  0.2823  1167.6453  0.158890 -456.372188 -456.362947 -456.362003 -456.405991  34.654 -1781.321093 -1792.407922 -1803.076830 -1652.405645
104076  gdb_104077                CC1(CO)CC=CC1=O       2.46674    1.528350    1.245080   4.2499   77.07 -0.2460 -0.0563  0.1897  1081.7683  0.159341 -423.066462 -423.057818 -423.056873 -423.099557  33.063 -1887.026240 -1898.488946 -1909.157227 -1758.282728
104077  gdb_104078                CC1(CO)NC=CC1=O       2.35717    1.521000    1.234760   3.4829   74.49 -0.2185 -0.0283  0.1902  1078.4668  0.147519 -439.120357 -439.111481 -439.110537 -439.153660  33.417 -1772.241666 -1782.669610 -1792.745522 -1650.006050
104078  gdb_104079                CCC1(C)CC=CC1=O       2.31904    1.484260    1.244260   3.2711   84.10 -0.2320 -0.0435  0.1885  1145.5273  0.182092 -387.138193 -387.128919 -387.127975 -387.172235  35.122 -2068.371320 -2081.216430 -2093.071330 -1927.107122
104079  gdb_104080                CCC1(C)NC=CC1=O       2.34136    1.479570    1.213190   4.5429   81.60 -0.2138 -0.0238  0.1900  1140.0328  0.170456 -403.195530 -403.186217 -403.185273 -403.229259  35.179 -1955.746633 -1967.678089 -1978.939993 -1820.663398
104080  gdb_104081                CCC1(O)CC=CC1=O       2.33819    1.528230    1.295700   2.9250   76.91 -0.2427 -0.0549  0.1878  1088.6471  0.158670 -423.066711 -423.057858 -423.056914 -423.100061  33.691 -1887.182489 -1898.514047 -1909.182955 -1758.598993
104081  gdb_104082                COC1(C)CC=CC1=O       2.35299    1.574390    1.302220   2.5473   77.77 -0.2233 -0.0503  0.1730  1079.5279  0.157945 -423.052253 -423.043142 -423.042198 -423.086259  33.711 -1878.109964 -1889.279624 -1899.948532 -1749.938113
104082  gdb_104083                OCC1(O)CC=CC1=O       2.60294    1.564120    1.239370   3.5537   70.24 -0.2373 -0.0625  0.1748  1038.2073  0.136114 -458.993508 -458.985322 -458.984377 -459.026288  31.370 -1704.913715 -1714.886088 -1724.368377 -1589.087476
104083  gdb_104084                 CC1(CO)CC=CC1O       2.35560    1.402930    1.142770   1.5940   78.96 -0.2473  0.0132  0.2605  1169.5853  0.181741 -424.230394 -424.220825 -424.219881 -424.264383  36.542 -1989.552425 -2002.211792 -2014.066692 -1847.998945
104084  gdb_104085                 CC1C=CCC1(C)CO       2.31160    1.401010    1.137250   1.2768   86.00 -0.2328  0.0295  0.2623  1215.4022  0.205303 -388.303260 -388.293537 -388.292593 -388.337106  37.750 -2171.609729 -2185.950192 -2198.991084 -2016.851577
104085  gdb_104086                 CC1C=CCC1(O)CO       2.41467    1.422810    1.146500   2.2371   79.10 -0.2354  0.0276  0.2631  1168.7709  0.181847 -424.235443 -424.226021 -424.225077 -424.269219  36.341 -1992.720718 -2005.472328 -2017.327228 -1851.033578
104086  gdb_104087                 CC1N=COC1(C)CO       2.50497    1.419250    1.172230   0.6615   74.32 -0.2496  0.0181  0.2678  1141.8386  0.170439 -440.306270 -440.297051 -440.296107 -440.340133  34.842 -1888.561127 -1900.550941 -1911.812845 -1753.305954
104087  gdb_104088                 CCC1(C)CC=CC1C       2.27799    1.348410    1.135000   0.1302   92.99 -0.2352  0.0291  0.2643  1275.3352  0.228752 -352.378834 -352.368930 -352.367986 -352.412811  38.980 -2355.366327 -2371.370944 -2385.597828 -2187.575440
104088  gdb_104089                 CCC1(C)CC=CC1O       2.31591    1.359920    1.154500   1.5720   85.79 -0.2484  0.0118  0.2602  1225.4349  0.205244 -388.306775 -388.297064 -388.296120 -388.340743  37.766 -2173.815423 -2188.163416 -2201.204308 -2019.133827
104089  gdb_104090                 CCC1(C)OC=NC1C       2.32985    1.408860    1.204730   1.8156   81.64 -0.2430  0.0281  0.2712  1191.1932  0.193593 -404.381239 -404.371582 -404.370638 -404.415880  36.428 -2071.938082 -2085.430780 -2097.878676 -1924.056173
104090  gdb_104091                 CCC1(O)CC=CC1C       2.35958    1.372780    1.140750   1.3334   86.06 -0.2374  0.0291  0.2665  1230.9722  0.204843 -388.308861 -388.299101 -388.298157 -388.342803  37.979 -2175.124407 -2189.441652 -2202.482544 -2020.426495
104091  gdb_104092                 CCC1(O)CC=CC1O       2.39753    1.383450    1.158180   2.5542   78.92 -0.2502  0.0104  0.2606  1182.4209  0.181308 -424.235453 -424.225878 -424.224934 -424.269490  36.751 -1992.726993 -2005.382595 -2017.237495 -1851.203633
104092  gdb_104093                 COC1(C)CC=CC1C       2.31067    1.451560    1.208960   0.9953   86.53 -0.2373  0.0265  0.2638  1192.4851  0.204601 -388.298497 -388.288745 -388.287801 -388.332498  37.515 -2168.620903 -2182.943169 -2195.984061 -2013.960015
104093  gdb_104094                 COC1(C)CC=CC1O       2.13364    1.555810    1.299040   2.5653   79.07 -0.2427  0.0210  0.2637  1125.6703  0.181477 -424.226653 -424.217343 -424.216398 -424.260122  35.990 -1987.204914 -2000.026805 -2011.881078 -1845.325129
104094  gdb_104095                 COC1(C)OC=NC1C       2.26996    1.555740    1.318310   2.3429   75.18 -0.2522  0.0240  0.2762  1102.7463  0.169543 -440.305865 -440.296432 -440.295488 -440.339952  34.896 -1888.306985 -1900.162513 -1911.424417 -1753.192375
104095  gdb_104096                 OCC1(O)CC=CC1O       2.45570    1.412410    1.171530   2.2350   72.01 -0.2473  0.0109  0.2582  1121.5093  0.158406 -460.160506 -460.151360 -460.150415 -460.194266  35.010 -1809.363843 -1820.510913 -1831.179194 -1680.781601
104096  gdb_104097               CC1(CO)CC(=O)CO1       2.86486    1.179390    1.099170   1.1910   71.18 -0.2522 -0.0312  0.2211  1186.3938  0.157556 -460.187390 -460.178355 -460.177411 -460.221235  34.050 -1826.233795 -1837.450518 -1848.119427 -1697.704892
104097  gdb_104098               CC1(CO)CCC(=N)O1       2.48150    1.307130    1.144210   2.3611   76.08 -0.2587  0.0244  0.2831  1181.7869  0.171055 -440.316419 -440.307413 -440.306469 -440.350018  34.475 -1894.929715 -1907.053189 -1918.315093 -1759.508881
104098  gdb_104099               CC1(CO)CCC(=O)C1       2.90687    1.103000    0.989450   3.9792   78.14 -0.2331 -0.0107  0.2224  1283.8846  0.181273 -424.261792 -424.252293 -424.251348 -424.296029  35.960 -2009.254953 -2021.958245 -2033.812517 -1867.857095
104099  gdb_104100               CC1(CO)CCC(=O)N1       2.50692    1.232650    1.092130   2.7235   75.17 -0.2432  0.0294  0.2726  1212.8421  0.171149 -440.337611 -440.328359 -440.327414 -440.371581  35.063 -1908.227886 -1920.196993 -1931.458269 -1773.039857
104100  gdb_104101               CC1(CO)CCC(=O)O1       2.49076    1.311980    1.139160   3.7389   71.09 -0.2695  0.0086  0.2781  1163.3443  0.158861 -460.219142 -460.210279 -460.209335 -460.252672  33.520 -1846.158461 -1857.483116 -1868.152024 -1717.431892
104101  gdb_104102               CC1(CO)CNC(=O)C1       2.92309    1.115720    1.058820   3.3233   75.00 -0.2358  0.0383  0.2741  1233.9961  0.171161 -440.333791 -440.324485 -440.323540 -440.367675  35.056 -1905.830802 -1917.766023 -1929.027299 -1770.588807
104102  gdb_104103               CC1(CO)CNC(=O)N1       2.58231    1.299030    1.119320   4.4986   71.60 -0.2421  0.0574  0.2995  1164.3462  0.160280 -456.395725 -456.386665 -456.385721 -456.429170  34.285 -1796.090773 -1807.291181 -1817.960089 -1666.950676
104103  gdb_104104               CC1(CO)CNC(=O)O1       2.60261    1.323640    1.147660   4.3857   67.70 -0.2640  0.0488  0.3128  1134.1622  0.147989 -476.278963 -476.270220 -476.269276 -476.312314  32.842 -1735.092505 -1745.603281 -1755.679193 -1612.630987
104104  gdb_104105               CC1(CO)COC(=N)C1       2.86838    1.158920    1.089400   2.7852   76.13 -0.2531  0.0326  0.2857  1217.6377  0.170959 -440.307761 -440.298555 -440.297611 -440.341527  34.667 -1889.496742 -1901.494715 -1912.756619 -1754.180702
104105  gdb_104106               CC1(CO)COC(=N)O1       2.60673    1.348520    1.158030   3.6338   69.07 -0.2588  0.0492  0.3080  1130.0420  0.147352 -476.246484 -476.237741 -476.236797 -476.280005  32.666 -1714.711641 -1725.222416 -1735.298328 -1592.356798
104106  gdb_104107               CC1(CO)COC(=O)C1       2.91537    1.146910    1.080960   4.1126   70.95 -0.2619  0.0162  0.2781  1201.2801  0.158762 -460.210198 -460.201150 -460.200206 -460.243866  33.725 -1840.546020 -1851.754586 -1862.423494 -1711.906048
104107  gdb_104108               CC1(CO)COC(=O)N1       2.62339    1.309970    1.120050   5.3004   67.82 -0.2582  0.0481  0.3064  1144.8897  0.147761 -476.273762 -476.264863 -476.263919 -476.307310  33.000 -1731.828831 -1742.241715 -1752.317627 -1609.490932
104108  gdb_104109               CC1(CO)COC(=O)O1       2.65741    1.323950    1.145610   4.1341   64.07 -0.2833  0.0353  0.3186  1117.9821  0.135475 -496.154344 -496.145784 -496.144840 -496.187819  31.496 -1669.163900 -1678.900957 -1688.383873 -1553.517756
104109  gdb_104110               CC1(CO)OCC(=N)O1       2.32912    1.523900    1.301470   2.5091   69.12 -0.2585  0.0215  0.2801  1071.5126  0.146630 -476.240550 -476.231652 -476.230707 -476.274105  33.193 -1710.988002 -1721.401514 -1731.476799 -1588.654495
104110  gdb_104111               CC1(CO)OCC(=O)O1       2.33815    1.539670    1.310350   2.6477   64.30 -0.2652  0.0048  0.2699  1047.5401  0.134388 -496.143067 -496.134318 -496.133373 -496.176503  32.256 -1662.087481 -1671.705939 -1681.188227 -1546.416864
104111  gdb_104112               CCC1(C)CC(=O)CO1       3.44452    1.049490    1.006810   2.1539   78.49 -0.2411 -0.0223  0.2188  1296.0747  0.180625 -424.262244 -424.252777 -424.251833 -424.296425  35.766 -2009.538587 -2022.261959 -2034.116859 -1868.105588
104112  gdb_104113               CCC1(C)CCC(=N)O1       2.42574    1.281220    1.130010   3.2762   83.28 -0.2507  0.0337  0.2844  1242.8850  0.194096 -404.392174 -404.382713 -404.381768 -404.426296  36.138 -2078.799893 -2092.415583 -2104.862851 -1930.592307
104113  gdb_104114               CCC1(C)CCC(=O)C1       2.85954    1.083820    0.975430   2.9283   85.10 -0.2341 -0.0120  0.2222  1349.4230  0.204814 -388.338800 -388.329129 -388.328185 -388.373140  37.202 -2193.911399 -2208.284492 -2221.325384 -2039.463236
104114  gdb_104115               CCC1(C)CCC(=O)N1       2.43325    1.227550    1.080100   3.9666   82.39 -0.2349  0.0383  0.2731  1270.1001  0.194439 -404.414061 -404.404507 -404.403563 -404.448302  36.470 -2092.534182 -2106.091514 -2118.539410 -1944.401270
104115  gdb_104116               CCC1(C)CCC(=O)O1       2.43013    1.287890    1.127400   4.2896   78.28 -0.2602  0.0183  0.2785  1223.1537  0.181946 -424.294927 -424.285623 -424.284679 -424.328921  35.170 -2030.047463 -2042.873120 -2054.728020 -1888.497121
104116  gdb_104117               CCC1(C)CNC(=O)C1       3.43953    1.013920    0.973630   3.9048   81.93 -0.2354  0.0386  0.2740  1337.8531  0.194678 -404.409520 -404.400029 -404.399085 -404.443554  36.256 -2089.684664 -2103.281529 -2115.729425 -1941.421857
104117  gdb_104118               CCC1(C)CNC(=O)N1       2.49702    1.267320    1.100450   4.1002   78.53 -0.2425  0.0611  0.3036  1229.3964  0.183661 -420.471795 -420.462490 -420.461546 -420.505527  35.699 -1980.158615 -1992.983017 -2004.837917 -1838.083675
104118  gdb_104119               CCC1(C)CNC(=O)O1       2.53745    1.298770    1.133640   4.7864   74.84 -0.2581  0.0565  0.3145  1195.0771  0.171078 -440.354658 -440.345480 -440.344536 -440.388472  34.471 -1918.925032 -1930.940574 -1942.202478 -1783.639112
104119  gdb_104120               CCC1(C)COC(=N)C1       3.50541    1.030370    0.988360   3.3243   83.13 -0.2530  0.0332  0.2862  1329.2357  0.194334 -404.383685 -404.374247 -404.373303 -404.417754  35.936 -2073.472969 -2087.103092 -2099.550988 -1925.232125
104120  gdb_104121               CCC1(C)COC(=N)O1       2.53529    1.325780    1.144650   4.2701   76.19 -0.2500  0.0579  0.3078  1189.9219  0.170422 -440.322645 -440.313452 -440.312508 -440.356665  34.325 -1898.836586 -1910.842716 -1922.104620 -1763.679933
104121  gdb_104122               CCC1(C)COC(=O)C1       3.50712    1.026190    0.986190   4.5735   77.83 -0.2612  0.0167  0.2779  1309.7907  0.182212 -424.286116 -424.276862 -424.275918 -424.320036  34.965 -2024.518482 -2037.375513 -2049.230413 -1882.921703
104122  gdb_104123               CCC1(C)COC(=O)N1       2.53460    1.278610    1.101220   5.1541   74.69 -0.2578  0.0522  0.3100  1209.8447  0.171131 -440.350022 -440.340869 -440.339925 -440.383873  34.431 -1916.015900 -1928.047130 -1939.309034 -1780.753198
104123  gdb_104124               CCC1(C)COC(=O)O1       2.58024    1.307130    1.134730   5.2392   71.14 -0.2869  0.0446  0.3315  1176.3137  0.158539 -460.231085 -460.222076 -460.221132 -460.265069  33.138 -1853.652801 -1864.885839 -1875.554748 -1725.211121
104124  gdb_104125               CCC1(C)OCC(=N)O1       2.40519    1.389190    1.216900   2.2890   76.17 -0.2649  0.0246  0.2895  1159.2827  0.169680 -440.319247 -440.309932 -440.308988 -440.353385  34.738 -1896.704311 -1908.633884 -1919.895788 -1761.621703
104125  gdb_104126               CCC1(C)OCC(=O)O1       2.40029    1.398200    1.222110   3.0361   71.34 -0.2709  0.0069  0.2778  1137.1031  0.157522 -460.221071 -460.211939 -460.210995 -460.255063  33.745 -1847.368926 -1858.524781 -1869.193689 -1718.932266
104126  gdb_104127               CCC1(O)CCC(=O)C1       3.02767    1.106860    0.985500   2.9610   78.21 -0.2355 -0.0119  0.2236  1298.0283  0.181045 -424.269671 -424.260199 -424.259254 -424.303961  36.100 -2014.199096 -2026.919331 -2038.773603 -1872.834496
104127  gdb_104128               CCC1(O)CNC(=O)C1       3.65655    1.028750    0.975080   5.0380   75.19 -0.2367  0.0398  0.2764  1294.3664  0.170744 -440.337562 -440.328243 -440.327299 -440.371574  35.240 -1908.197138 -1920.124202 -1931.386106 -1773.035465
104128  gdb_104129               CCC1(O)COC(=N)C1       2.94851    1.120550    1.071430   3.7120   76.14 -0.2565  0.0300  0.2864  1245.5781  0.170589 -440.310407 -440.301226 -440.300282 -440.344259  34.849 -1891.157131 -1903.170791 -1914.432695 -1755.895056
104129  gdb_104130               CCC1(O)COC(=O)C1       3.75997    1.042730    0.991490   3.3915   70.99 -0.2663  0.0056  0.2718  1261.7423  0.158292 -460.214621 -460.205563 -460.204619 -460.248375  33.945 -1843.321493 -1854.523783 -1865.192691 -1714.735486
104130  gdb_104131               COC1(C)CC(=O)CO1       2.86312    1.236020    1.163580   2.6679   71.61 -0.2438 -0.0208  0.2230  1162.8108  0.156907 -460.189046 -460.179871 -460.178927 -460.222999  34.084 -1827.272950 -1838.401822 -1849.070730 -1698.811818
104131  gdb_104132               COC1(C)CCC(=N)O1       2.55861    1.335020    1.206490   2.9351   76.45 -0.2590  0.0308  0.2899  1161.5865  0.170141 -440.316882 -440.307664 -440.306719 -440.350793  34.562 -1895.220252 -1907.210694 -1918.471971 -1759.995200
104132  gdb_104133               COC1(C)CCC(=O)C1       2.98536    1.119960    1.016400   2.3565   78.47 -0.2370 -0.0164  0.2206  1275.0214  0.180619 -424.256353 -424.246857 -424.245913 -424.290671  35.765 -2005.841931 -2018.547106 -2030.402006 -1864.494901
104133  gdb_104134               COC1(C)CCC(=O)O1       2.56770    1.340340    1.202340   3.6303   71.50 -0.2633  0.0144  0.2777  1142.6097  0.157910 -460.219455 -460.210356 -460.209412 -460.253344  33.646 -1846.354871 -1857.531434 -1868.200342 -1717.853578
104134  gdb_104135               COC1(C)CNC(=O)C1       3.51235    1.058310    1.018290   4.3313   75.48 -0.2402  0.0352  0.2754  1261.8655  0.170457 -440.325945 -440.316649 -440.315705 -440.359902  34.817 -1900.907366 -1912.848862 -1924.110766 -1765.711180
104135  gdb_104136               COC1(C)CNC(=O)O1       2.70808    1.334670    1.185360   4.2080   68.24 -0.2594  0.0561  0.3155  1126.4297  0.146945 -476.277673 -476.268613 -476.267668 -476.311570  33.087 -1734.283019 -1744.594874 -1754.670159 -1612.164120
104136  gdb_104137               COC1(C)COC(=N)C1       3.57691    1.074230    1.032210   3.5737   76.60 -0.2565  0.0296  0.2860  1254.7630  0.170057 -440.299209 -440.289928 -440.288984 -440.333300  34.524 -1884.130285 -1896.081194 -1907.343098 -1749.018185
104137  gdb_104138               COC1(C)COC(=N)O1       2.71561    1.359580    1.198240   3.7440   69.53 -0.2533  0.0555  0.3088  1121.8381  0.146633 -476.245563 -476.236663 -476.235719 -476.279337  32.651 -1714.133705 -1724.545962 -1734.621874 -1591.937622
104138  gdb_104139               COC1(C)COC(=O)C1       3.57443    1.069000    1.029960   4.5669   71.37 -0.2652  0.0128  0.2781  1236.1771  0.157929 -460.201603 -460.192495 -460.191551 -460.235572  33.558 -1835.152581 -1846.323496 -1856.992404 -1706.701488
104139  gdb_104140               COC1(C)COC(=O)O1       2.76425    1.340070    1.187990   5.0067   64.54 -0.2856  0.0415  0.3271  1107.9996  0.134714 -496.153685 -496.144967 -496.144022 -496.187398  31.498 -1668.750371 -1678.388282 -1687.870571 -1553.253575
104140  gdb_104141               OCC1(O)CCC(=O)C1       2.63497    1.205790    1.057800   3.5291   70.92 -0.2338 -0.0144  0.2194  1201.8775  0.158001 -460.192529 -460.183461 -460.182516 -460.226439  34.459 -1829.458564 -1840.654579 -1851.322860 -1700.970449
104141  gdb_104142               OCC1(O)CNC(=O)C1       3.18174    1.096510    1.054200   4.2844   68.02 -0.2396  0.0353  0.2749  1195.8493  0.147836 -476.263411 -476.254548 -476.253604 -476.296897  33.539 -1725.333485 -1735.768960 -1745.844872 -1602.956680
104142  gdb_104143               OCC1(O)COC(=N)C1       3.13802    1.127030    1.081820   3.7257   69.04 -0.2562  0.0294  0.2856  1183.4231  0.147624 -476.236562 -476.227814 -476.226870 -476.269951  33.129 -1708.485496 -1718.993135 -1729.069047 -1586.047823
104143  gdb_104144               OCC1(O)COC(=O)C1       3.18508    1.117750    1.074470   4.7491   63.95 -0.2643  0.0128  0.2770  1166.1868  0.135421 -496.138918 -496.130322 -496.129378 -496.172215  32.195 -1659.483946 -1669.198413 -1678.681329 -1543.726106
104144  gdb_104145               CC1(CO)COC(N)=N1       2.72609    1.240470    1.081230   2.8463   72.92 -0.2281  0.0478  0.2759  1194.6310  0.159899 -456.371868 -456.362746 -456.361802 -456.405847  34.510 -1781.120291 -1792.281793 -1802.950701 -1652.315283
104145  gdb_104146               CC1=CC(C)(CO)CC1       2.46149    1.150580    1.013800   1.9466   88.30 -0.2297  0.0204  0.2501  1345.7794  0.205056 -388.313070 -388.303116 -388.302172 -388.347443  38.019 -2177.765592 -2191.961101 -2205.001993 -2023.338137
104146  gdb_104147               CC1=CC(C)(CO)OC1       3.16564    1.063240    1.017870   2.9485   81.59 -0.2301  0.0157  0.2457  1311.0090  0.180909 -424.240563 -424.230841 -424.229897 -424.274906  36.396 -1995.933564 -2008.496922 -2020.351822 -1854.602222
104147  gdb_104148               CC1=CC(O)(CO)CC1       2.88479    1.099870    0.963630   2.0447   81.69 -0.2295  0.0304  0.2599  1333.0210  0.181396 -424.243204 -424.233448 -424.232504 -424.277628  36.761 -1997.590815 -2010.132838 -2021.987738 -1856.310301
104148  gdb_104149               CC1=NC(C)(CO)CO1       2.68842    1.223130    1.065580   2.1921   76.42 -0.2449  0.0190  0.2639  1236.8208  0.170255 -440.315511 -440.306031 -440.305087 -440.349911  34.977 -1894.359937 -1906.185972 -1917.447876 -1759.441737
104149  gdb_104150               CCC1(C)CCC(C)=C1       2.40119    1.140790    1.006220   0.3456   95.67 -0.2251  0.0321  0.2572  1404.7956  0.228151 -352.388907 -352.378569 -352.377625 -352.423838  39.486 -2361.687225 -2377.419503 -2391.646387 -2194.494982
104150  gdb_104151               CCC1(C)COC(C)=N1       2.72038    1.168020    1.037850   0.9302   83.67 -0.2395  0.0318  0.2712  1313.4425  0.193123 -404.389611 -404.379632 -404.378688 -404.424708  36.797 -2077.191587 -2090.482228 -2102.930124 -1929.595823
104151  gdb_104152               CCC1(C)COC(N)=N1       2.72019    1.193150    1.055800   1.4311   80.14 -0.2204  0.0603  0.2807  1268.7309  0.182736 -420.445468 -420.435813 -420.434869 -420.480530  36.333 -1963.638186 -1976.242959 -1988.097859 -1822.397833
104152  gdb_104153               CCC1(C)OCC(C)=C1       3.12843    1.034740    1.004150   1.6234   89.08 -0.2248  0.0248  0.2496  1382.2910  0.203676 -388.315145 -388.304890 -388.303946 -388.350141  38.228 -2179.067673 -2193.074302 -2206.115194 -2025.031156
104153  gdb_104154               CCC1(O)CCC(C)=C1       2.82209    1.084150    0.953850   1.4819   88.77 -0.2356  0.0197  0.2552  1395.1936  0.204246 -388.318759 -388.308494 -388.307550 -388.353654  38.569 -2181.335491 -2195.335844 -2208.376736 -2027.235595
104154  gdb_104155               COC1(C)CCC(C)=C1       2.49810    1.194640    1.066620   1.1963   89.06 -0.2356  0.0209  0.2564  1319.4466  0.203928 -388.307341 -388.297159 -388.296215 -388.342237  38.064 -2174.170593 -2188.223029 -2201.263921 -2020.071325
104155  gdb_104156               COC1(C)OCC(C)=C1       3.16322    1.093590    1.067180   1.1435   81.88 -0.2437  0.0188  0.2626  1296.8015  0.179948 -424.238591 -424.228667 -424.227723 -424.273155  36.533 -1994.696116 -2007.132717 -2018.987617 -1853.503454
104156  gdb_104157                CC1(CO)CC(O)CO1       3.06389    1.167540    1.076620   3.1018   74.17 -0.2455  0.0646  0.3100  1215.8880  0.181781 -461.367395 -461.357942 -461.356997 -461.401462  36.034 -1938.845933 -1951.577463 -1963.431735 -1797.085375
104157  gdb_104158                CC1(CO)CCC(O)C1       3.00462    0.981070    0.962440   1.6728   81.17 -0.2564  0.0717  0.3281  1372.7697  0.205279 -425.436774 -425.426765 -425.425821 -425.471753  38.160 -2118.715113 -2132.875481 -2145.916373 -1964.411904
104158  gdb_104159                CC1CC(C)(CO)CO1       3.22689    0.997910    0.988480   2.6720   81.48 -0.2362  0.0685  0.3048  1362.7656  0.204742 -425.436667 -425.426528 -425.425584 -425.471823  37.861 -2118.647969 -2132.726761 -2145.767653 -1964.455830
104159  gdb_104160                CC1CC(O)(CO)CO1       3.08579    1.052080    1.014030   2.3087   74.47 -0.2424  0.0602  0.3027  1301.0628  0.181698 -461.368488 -461.358913 -461.357969 -461.402928  36.266 -1939.531800 -1952.186774 -1964.041674 -1798.005303
104160  gdb_104161                CC1CCC(C)(CO)C1       2.92127    0.993660    0.954300   1.2547   88.54 -0.2628  0.0733  0.3360  1429.1529  0.228783 -389.513524 -389.503271 -389.502327 -389.548660  39.375 -2303.209661 -2318.994650 -2333.221534 -2135.890034
104161  gdb_104162                CC1CCC(C)(CO)O1       2.31136    1.294640    1.096000   2.6885   81.50 -0.2431  0.0764  0.3195  1268.4523  0.205187 -425.448870 -425.439111 -425.438167 -425.483345  37.487 -2126.305461 -2140.622707 -2153.663599 -1971.685989
104162  gdb_104163                CC1CCC(O)(CO)C1       3.07659    0.992770    0.957020   2.5064   81.01 -0.2557  0.0631  0.3188  1384.7705  0.205507 -425.445612 -425.435826 -425.434882 -425.480192  37.869 -2124.261037 -2138.561340 -2151.602232 -1969.707453
104163  gdb_104164                CC1COC(C)(CO)C1       3.00481    1.054750    1.000390   2.6789   81.28 -0.2450  0.0747  0.3198  1347.8585  0.205437 -425.443917 -425.434153 -425.433208 -425.478461  37.351 -2123.197409 -2137.511517 -2150.551782 -1968.621235
104164  gdb_104165                CC1COC(C)(CO)O1       2.94821    1.128550    1.086360   2.5853   74.51 -0.2449  0.0793  0.3242  1257.8162  0.180965 -461.375775 -461.366110 -461.365166 -461.410343  36.147 -1944.104458 -1956.702956 -1968.557856 -1802.658282
104165  gdb_104166                CC1OCC(C)(CO)O1       2.42154    1.326300    1.122040   1.6590   74.50 -0.2524  0.0854  0.3378  1210.2539  0.181203 -461.375301 -461.365745 -461.364800 -461.409620  35.913 -1943.807019 -1956.473916 -1968.328188 -1802.204593
104166  gdb_104167                CCC1(C)CC(C)CO1       3.06509    1.011780    0.975060   1.4221   88.73 -0.2382  0.0794  0.3176  1428.5076  0.228012 -389.518346 -389.507993 -389.507049 -389.553648  39.293 -2306.235510 -2321.957748 -2336.184632 -2139.020049
104167  gdb_104168                CCC1(C)CC(O)CO1       2.49316    1.255450    1.125370   1.3768   80.94 -0.2455  0.0684  0.3139  1250.8632  0.205037 -425.442416 -425.432640 -425.431696 -425.476826  37.624 -2122.255518 -2136.562096 -2149.602988 -1967.595258
104168  gdb_104169                CCC1(C)CCC(C)C1       3.00111    0.957270    0.923160   0.0472   95.56 -0.2921  0.0775  0.3696  1512.2713  0.252335 -353.589321 -353.578881 -353.577937 -353.624454  40.596 -2487.106194 -2504.551571 -2519.964447 -2306.669746
104169  gdb_104170                CCC1(C)CCC(C)O1       2.29296    1.245120    1.069190   1.2908   88.82 -0.2376  0.0800  0.3177  1341.4240  0.228041 -389.522827 -389.512545 -389.511601 -389.557934  39.301 -2309.047377 -2324.814168 -2339.041053 -2141.709552
104170  gdb_104171                CCC1(C)CCC(O)C1       2.40414    1.200770    1.082700   1.3432   87.91 -0.2611  0.0693  0.3303  1318.8552  0.229132 -389.514380 -389.504362 -389.503418 -389.548912  39.145 -2303.746809 -2319.679262 -2333.906146 -2136.048166
104171  gdb_104172                CCC1(C)COC(C)C1       2.73439    1.063110    1.007570   1.3068   88.53 -0.2454  0.0792  0.3246  1400.9945  0.228831 -389.513449 -389.503370 -389.502426 -389.548288  38.823 -2303.162598 -2319.056773 -2333.283657 -2135.656600
104172  gdb_104173                CCC1(C)COC(C)O1       2.70986    1.188750    1.041350   1.0273   81.57 -0.2442  0.0804  0.3247  1311.1476  0.204004 -425.448778 -425.438601 -425.437657 -425.484222  37.750 -2126.247731 -2140.302677 -2153.343569 -1972.236314
104173  gdb_104174                CCC1(C)OCC(C)O1       2.96499    1.090400    1.064350   0.8899   81.90 -0.2447  0.0857  0.3304  1331.0635  0.203779 -425.452009 -425.441865 -425.440921 -425.487129  37.898 -2128.275212 -2142.350867 -2155.391759 -1974.060483
104174  gdb_104175                CCC1(O)CCC(C)C1       3.30517    0.968380    0.919620   1.2878   88.55 -0.2552  0.0687  0.3238  1464.9035  0.228419 -389.520622 -389.510255 -389.509310 -389.555958  39.648 -2307.663720 -2323.377173 -2337.603429 -2140.469595
104175  gdb_104176                CCC1(O)CCC(O)C1       2.83663    1.081560    1.030830   1.6132   81.04 -0.2550  0.0677  0.3228  1323.8322  0.205315 -425.445645 -425.435837 -425.434893 -425.480155  38.067 -2124.281745 -2138.568242 -2151.609134 -1969.684235
104176  gdb_104177                CCC1(O)COC(C)C1       3.45417    0.991420    0.954060   1.5746   81.78 -0.2401  0.0627  0.3028  1396.8884  0.204426 -425.443527 -425.433392 -425.432448 -425.478490  38.072 -2122.952681 -2137.033983 -2150.074875 -1968.639433
104177  gdb_104178                COC1(C)CC(C)CO1       2.87719    1.122120    1.069200   0.6336   81.71 -0.2549  0.0856  0.3405  1315.4204  0.204569 -425.444221 -425.434235 -425.433291 -425.479154  37.503 -2123.388172 -2137.562973 -2150.603865 -1969.056099
104178  gdb_104179                COC1(C)CC(O)CO1       2.37688    1.471450    1.274770   1.7904   74.23 -0.2509  0.0789  0.3298  1124.7381  0.181555 -461.373130 -461.363730 -461.362786 -461.407010  35.730 -1942.444697 -1955.209485 -1967.064385 -1800.566794
104179  gdb_104180                COC1(C)CCC(C)C1       2.71992    1.076010    1.036220   1.0381   88.96 -0.2441  0.0807  0.3247  1383.2380  0.228157 -389.508402 -389.498162 -389.497218 -389.543674  39.171 -2299.995560 -2315.788707 -2330.015591 -2132.761274
104180  gdb_104181                COC1(C)CCC(C)O1       2.32706    1.490070    1.176720   0.5980   81.15 -0.2514  0.0814  0.3328  1196.9020  0.204422 -425.446944 -425.436980 -425.436035 -425.481646  37.581 -2125.096879 -2139.285485 -2152.325750 -1970.619851
104181  gdb_104182                COC1(C)CCC(O)C1       2.79022    1.072430    1.035560   2.2070   81.71 -0.2454  0.0767  0.3221  1330.1270  0.204629 -425.431510 -425.421555 -425.420611 -425.466466  37.974 -2115.411905 -2129.606159 -2142.647051 -1961.094264
104182  gdb_104183                COC1(C)COC(C)C1       2.44681    1.293720    1.173730   1.8138   81.81 -0.2375  0.0774  0.3148  1237.3959  0.204085 -425.431046 -425.420899 -425.419955 -425.466350  37.639 -2115.120741 -2129.194513 -2142.235405 -1961.021473
104183  gdb_104184                OCC1(O)CCC(O)C1       2.59452    1.216220    1.119630   1.6022   73.82 -0.2493  0.0679  0.3172  1205.4037  0.182241 -461.370336 -461.360852 -461.359908 -461.404713  36.454 -1940.691437 -1953.403514 -1965.258414 -1799.125406
104184  gdb_104185                CC1(C)CCC1(C)CO       2.30022    1.236970    1.203810   1.3490   88.18 -0.2611  0.0713  0.3324  1264.8831  0.226948 -389.485633 -389.475034 -389.474090 -389.519950  41.329 -2285.707808 -2301.275678 -2315.502562 -2117.874250
104185  gdb_104186                CC1(C)CCC1(O)CO       2.37814    1.252230    1.231230   2.2422   81.25 -0.2449  0.0620  0.3069  1215.4897  0.203652 -425.419812 -425.409577 -425.408633 -425.453861  39.835 -2108.071305 -2122.089856 -2135.130748 -1953.184513
104186  gdb_104187                CC1(C)COC1(C)CO       2.39822    1.277710    1.219130   2.5581   80.77 -0.2444  0.0705  0.3149  1213.7170  0.203744 -425.416018 -425.405848 -425.404904 -425.450219  39.154 -2105.690536 -2119.749875 -2132.790767 -1950.899126
104187  gdb_104188                CC1(CO)COC1(C)C       2.39559    1.256970    1.196610   2.0122   81.02 -0.2380  0.0677  0.3057  1225.2016  0.202877 -425.413148 -425.402580 -425.401636 -425.447862  39.849 -2103.889585 -2117.699175 -2130.740067 -1949.420087
104188  gdb_104189                CC1(C)OCC1(O)CO       2.48057    1.263770    1.222320   3.0819   74.22 -0.2397  0.0537  0.2933  1178.4259  0.179445 -461.345950 -461.335776 -461.334832 -461.380417  38.337 -1925.389002 -1937.668098 -1949.522998 -1783.879448
104189  gdb_104190                CC1(O)CCC1(C)CO       2.34517    1.260650    1.232710   1.3888   81.23 -0.2476  0.0718  0.3194  1211.3879  0.203172 -425.417325 -425.406872 -425.405927 -425.451596  40.309 -2106.510690 -2120.392444 -2133.432709 -1951.763206
104190  gdb_104191                CC1(O)CCC1(O)CO       2.42464    1.273820    1.258400   1.3624   74.31 -0.2482  0.0644  0.3126  1163.7020  0.179682 -461.351058 -461.340889 -461.339945 -461.385232  38.898 -1928.594318 -1940.876552 -1952.731452 -1786.900903
104191  gdb_104192                CC1(O)COC1(C)CO       2.43911    1.301220    1.247250   3.6576   74.05 -0.2441  0.0581  0.3022  1161.5454  0.179684 -461.345896 -461.335816 -461.334871 -461.380089  38.250 -1925.355117 -1937.693199 -1949.547471 -1783.673625
104192  gdb_104193                CCC1(C)CCC1(C)C       2.23194    1.218020    1.176770   0.0758   95.21 -0.2702  0.0754  0.3456  1332.9877  0.250638 -353.562371 -353.551634 -353.550690 -353.596955  42.409 -2470.194826 -2487.453834 -2502.866710 -2289.413876
104193  gdb_104194                CCC1(C)CCC1(C)O       2.27419    1.235420    1.196120   1.3105   88.30 -0.2483  0.0722  0.3205  1281.2619  0.226657 -389.493681 -389.483026 -389.482081 -389.528264  41.495 -2290.758000 -2306.290730 -2320.516987 -2123.091360
104194  gdb_104195                CCC1(C)COC1(C)C       2.35189    1.235920    1.174140   1.6931   88.08 -0.2377  0.0734  0.3111  1289.9211  0.226444 -389.489999 -389.479289 -389.478345 -389.524787  41.023 -2288.447512 -2303.945729 -2318.172613 -2120.909511
104195  gdb_104196                CCC1(C)OCC1(C)C       2.35189    1.255670    1.191190   1.6341   88.21 -0.2383  0.0756  0.3139  1280.7399  0.226488 -389.490745 -389.480021 -389.479077 -389.525627  40.991 -2288.915634 -2304.405066 -2318.631950 -2121.436619
104196  gdb_104197                CCC1(C)OCC1(C)O       2.37394    1.266490    1.207630   2.2971   81.48 -0.2396  0.0653  0.3049  1234.2514  0.202486 -425.420334 -425.409680 -425.408736 -425.455548  40.025 -2108.398865 -2122.154489 -2135.195381 -1954.243121
104197  gdb_104198                CCC1(O)CCC1(C)C       2.32452    1.236390    1.208730   1.3240   88.32 -0.2491  0.0704  0.3196  1278.4962  0.226542 -389.494868 -389.484165 -389.483221 -389.529381  41.589 -2291.502853 -2307.005463 -2321.232347 -2123.792288
104198  gdb_104199                CCC1(O)CCC1(C)O       2.35739    1.248160    1.218090   2.6024   80.99 -0.2397  0.0585  0.2982  1233.3380  0.203160 -425.428329 -425.417991 -425.417047 -425.462676  40.102 -2113.415799 -2127.369717 -2140.410609 -1958.716005
104199  gdb_104200                CCC1(O)COC1(C)C       2.42203    1.248710    1.200740   2.2696   81.32 -0.2397  0.0594  0.2991  1241.3345  0.202268 -425.421187 -425.410486 -425.409542 -425.456301  40.139 -2108.934130 -2122.660262 -2135.701154 -1954.715635
104200  gdb_104201                COC1(C)CCC1(C)C       2.23592    1.318360    1.266070   0.9918   88.64 -0.2405  0.0794  0.3199  1244.3942  0.226246 -389.484373 -389.473690 -389.472746 -389.518998  41.098 -2284.917146 -2300.432306 -2314.659190 -2117.276862
104201  gdb_104202                COC1(C)CCC1(C)O       2.28171    1.335250    1.285390   1.1116   81.73 -0.2395  0.0769  0.3164  1194.6692  0.202328 -425.414912 -425.404307 -425.403362 -425.449575  40.160 -2104.996511 -2118.782883 -2131.823148 -1950.495010
104202  gdb_104203                COC1(C)COC1(C)C       2.34675    1.329930    1.254580   1.9113   81.57 -0.2398  0.0751  0.3150  1206.6611  0.201836 -425.410329 -425.399580 -425.398636 -425.445749  39.734 -2102.120637 -2115.816648 -2128.857540 -1948.094160
104203  gdb_104204                CC1(CO)CCC11CC1       2.49570    1.253180    1.180470   1.2510   85.45 -0.2603  0.0743  0.3346  1223.5938  0.204574 -388.264881 -388.255118 -388.254173 -388.299000  37.688 -2147.526561 -2161.841924 -2174.882188 -1992.939719
104204  gdb_104205                CC1(CO)CCC11CN1       2.51030    1.267670    1.191530   1.2456   81.84 -0.2379  0.0692  0.3071  1195.8842  0.193401 -404.307129 -404.297526 -404.296582 -404.341122  36.769 -2025.433390 -2038.959974 -2051.407870 -1877.144855
104205  gdb_104206                CC1(CO)CCC11CO1       2.50530    1.280580    1.204660   0.3945   78.16 -0.2546  0.0696  0.3242  1175.1276  0.180685 -424.192094 -424.182564 -424.181620 -424.226145  36.026 -1965.518830 -1978.202670 -1990.057570 -1824.004256
104206  gdb_104207                CC1(CO)COC11CC1       2.60796    1.245790    1.196820   2.0847   78.28 -0.2244  0.0677  0.2921  1184.3487  0.180436 -424.187218 -424.177581 -424.176637 -424.221576  36.196 -1962.459096 -1975.075792 -1986.930692 -1821.137167
104207  gdb_104208                CC1(CO)OCC11CC1       2.62717    1.258840    1.213510   2.5428   78.05 -0.2432  0.0662  0.3094  1175.2221  0.181251 -424.193638 -424.184341 -424.183397 -424.227425  35.569 -1966.487704 -1979.317753 -1991.172653 -1824.807467
104208  gdb_104209                CC1(CO)OCC11CN1       2.63945    1.272800    1.225700   1.9390   74.51 -0.2480  0.0543  0.3023  1147.9521  0.170030 -440.234658 -440.225518 -440.224574 -440.268327  34.667 -1843.623952 -1855.663340 -1866.925244 -1708.247043
104209  gdb_104210                CC1(CO)OCC11CO1       2.63570    1.284870    1.237660   2.5866   71.01 -0.2524  0.0600  0.3123  1127.8178  0.157224 -460.117882 -460.108812 -460.107868 -460.151574  33.963 -1782.616900 -1793.811660 -1804.480568 -1653.991987
104210  gdb_104211                CCC1(C)CCC11CC1       2.39361    1.258000    1.150760   0.1219   92.43 -0.2600  0.0836  0.3436  1287.5614  0.228045 -352.342093 -352.332125 -352.331181 -352.376475  38.922 -2332.311018 -2348.275475 -2362.502359 -2164.774273
104211  gdb_104212                CCC1(C)CCC11CO1       2.45905    1.268230    1.154860   1.7237   85.10 -0.2522  0.0809  0.3331  1244.5915  0.204143 -388.269505 -388.259750 -388.258806 -388.303778  37.285 -2150.428162 -2164.748545 -2177.789437 -1995.937957
104212  gdb_104213                CCC1(C)COC11CC1       2.53774    1.231110    1.174790   1.7494   85.27 -0.2230  0.0765  0.2995  1248.1645  0.203903 -388.264819 -388.254982 -388.254038 -388.299595  37.425 -2147.487655 -2161.756582 -2174.797474 -1993.313086
104213  gdb_104214                CCC1(C)OCC11CC1       2.54653    1.247570    1.191400   1.5819   85.40 -0.2376  0.0816  0.3191  1238.9632  0.203975 -388.269355 -388.259518 -388.258573 -388.303848  37.422 -2150.334036 -2164.602963 -2177.643228 -1995.981882
104214  gdb_104215                CCC1(C)OCC11CN1       2.58362    1.256010    1.192450   1.9237   81.75 -0.2415  0.0677  0.3092  1213.8470  0.192814 -404.311024 -404.301349 -404.300405 -404.345351  36.501 -2027.877537 -2041.358941 -2053.806837 -1879.798591
104215  gdb_104216                CCC1(C)OCC11CO1       2.62673    1.257070    1.190050   1.7063   78.20 -0.2494  0.0758  0.3252  1197.4124  0.180001 -424.194373 -424.184743 -424.183799 -424.228771  35.787 -1966.948923 -1979.570012 -1991.424912 -1825.652094
104216  gdb_104217                CCC1(O)CCC11CC1       2.53332    1.267240    1.172210   1.4152   85.84 -0.2477  0.0689  0.3167  1237.3511  0.204270 -388.272499 -388.262720 -388.261776 -388.306597  37.894 -2152.306924 -2166.612247 -2179.653139 -1997.706904
104217  gdb_104218                CCC1(O)CCC11CN1       2.57808    1.283300    1.174220   2.7934   82.16 -0.2326  0.0596  0.2922  1209.9121  0.193063 -404.315622 -404.305927 -404.304983 -404.349797  36.988 -2030.762824 -2044.231677 -2056.679573 -1882.588496
104218  gdb_104219                CCC1(O)CCC11CO1       2.55481    1.297760    1.154760   3.0676   78.38 -0.2516  0.0621  0.3138  1201.5395  0.180255 -424.194117 -424.184568 -424.183624 -424.228244  36.211 -1966.788281 -1979.460198 -1991.315098 -1825.321397
104219  gdb_104220                CCC1(O)COC11CC1       2.64770    1.255790    1.184810   2.4778   78.68 -0.2259  0.0578  0.2837  1200.5725  0.180040 -424.192553 -424.182908 -424.181964 -424.226865  36.414 -1965.806857 -1978.418533 -1990.273433 -1824.456062
104220  gdb_104221                COC1(C)CCC11CC1       2.39532    1.368650    1.231110   1.0710   86.13 -0.2415  0.0882  0.3297  1201.1021  0.204084 -388.261573 -388.251837 -388.250893 -388.295693  37.378 -2145.450761 -2159.783067 -2172.823959 -1990.864546
104221  gdb_104222                COC1(C)CCC11CN1       2.42608    1.376210    1.233140   2.1138   82.40 -0.2382  0.0790  0.3173  1176.9335  0.192912 -404.304081 -404.294488 -404.293544 -404.338118  36.472 -2023.520742 -2037.053601 -2049.501497 -1875.259818
104222  gdb_104223                COC1(C)CCC11CO1       2.46424    1.373440    1.233080   2.1293   78.69 -0.2491  0.0753  0.3244  1161.2454  0.180121 -424.187769 -424.178244 -424.177299 -424.221819  35.765 -1962.804854 -1975.491831 -1987.346103 -1821.289652
104223  gdb_104224                COC1(C)COC11CC1       2.53961    1.337410    1.245140   2.0799   78.93 -0.2271  0.0740  0.3011  1165.6977  0.179848 -424.181258 -424.171679 -424.170735 -424.215518  35.909 -1958.719143 -1971.372234 -1983.227134 -1817.335717
104224  gdb_104225                OCC1(O)CCC11CC1       2.60310    1.291490    1.181880   2.2254   78.75 -0.2449  0.0617  0.3066  1175.5021  0.181502 -424.197177 -424.187908 -424.186964 -424.230781  36.051 -1968.708459 -1981.556078 -1993.410978 -1826.913387
104225  gdb_104226                OCC1(O)CCC11CN1       2.64265    1.309630    1.184290   3.5544   75.20 -0.2351  0.0545  0.2895  1148.1941  0.170354 -440.239970 -440.230839 -440.229895 -440.273559  35.093 -1846.957280 -1859.002315 -1870.264219 -1711.530170
104226  gdb_104227                OCC1(O)CCC11CO1       2.69277    1.291630    1.176800   3.8652   71.60 -0.2532  0.0531  0.3063  1139.0982  0.157172 -460.117246 -460.108100 -460.107156 -460.151076  34.548 -1782.217804 -1793.364874 -1804.033782 -1653.679488
104227  gdb_104228                OCC1(O)COC11CC1       2.72801    1.278150    1.192750   3.0587   71.58 -0.2271  0.0531  0.2802  1139.2074  0.157324 -460.116875 -460.107774 -460.106830 -460.150570  34.545 -1781.984998 -1793.160306 -1803.829214 -1653.361968
104228  gdb_104229                 CCC1(C)COC1=NC       2.13774    1.323700    1.050750   1.8972   85.10 -0.2464  0.0358  0.2822  1305.8155  0.192464 -404.355523 -404.345060 -404.344115 -404.391193  37.410 -2055.801060 -2068.787986 -2081.235255 -1908.564858
104229  gdb_104230                 CCC1(O)CNC1=NC       2.19622    1.322320    1.060070   2.3162   81.81 -0.2299  0.0291  0.2591  1277.6865  0.180634 -420.399899 -420.389361 -420.388417 -420.435738  37.725 -1935.043228 -1947.093911 -1958.948811 -1794.290449
104230  gdb_104231                 CCC1(O)COC1=NC       2.22524    1.325230    1.052720   0.7966   77.89 -0.2531  0.0215  0.2746  1263.8568  0.168543 -440.281639 -440.271297 -440.270353 -440.317303  36.420 -1873.104952 -1884.390074 -1895.651978 -1738.979924
104231  gdb_104232                 CN=C1NCC1(O)CO       2.16817    1.468660    1.077220   3.4641   75.07 -0.2315  0.0230  0.2545  1193.6771  0.158481 -456.326347 -456.316674 -456.315730 -456.361048  35.137 -1752.555453 -1763.371199 -1774.040107 -1624.203508
104232  gdb_104233                 CN=C1OCC1(C)CO       2.12447    1.430660    1.088930   2.1896   78.03 -0.2552  0.0236  0.2787  1221.0782  0.169689 -440.281375 -440.271488 -440.270544 -440.316289  35.461 -1872.939290 -1884.509928 -1895.771832 -1738.343630
104233  gdb_104234                 CN=C1OCC1(N)CO       2.18880    1.415760    1.083480   1.5445   74.58 -0.2434  0.0177  0.2611  1201.9208  0.159117 -456.327185 -456.317528 -456.316584 -456.361907  34.840 -1753.081306 -1763.907091 -1774.575999 -1624.742538
104234  gdb_104235                 CN=C1OCC1(O)CO       2.22673    1.430960    1.076090   1.5327   71.03 -0.2538  0.0149  0.2687  1184.0328  0.146412 -476.207332 -476.197907 -476.196962 -476.241909  33.813 -1690.143408 -1700.226223 -1710.301507 -1568.451215
104235  gdb_104236                 CNC1(C)COC1=NC       2.19868    1.348200    1.079660   2.2921   81.92 -0.2237  0.0329  0.2566  1265.0462  0.181044 -420.389915 -420.379548 -420.378603 -420.425428  36.860 -1928.778178 -1940.936165 -1952.790438 -1787.820832
104236  gdb_104237                 COC1(C)CNC1=NC       2.24908    1.333570    1.089450   2.0714   82.40 -0.2193  0.0329  0.2522  1258.2254  0.180026 -420.386521 -420.375876 -420.374932 -420.422221  37.637 -1926.648413 -1938.631952 -1950.486852 -1785.808410
104237  gdb_104238                 COC1(C)COC1=NC       2.28142    1.338280    1.085100   1.2351   78.42 -0.2415  0.0241  0.2656  1242.9406  0.168315 -440.269334 -440.259061 -440.258117 -440.304885  35.983 -1865.383454 -1876.711874 -1887.973778 -1731.187517
104238  gdb_104239                 CC1(CO)CCC1C#C       2.58300    1.164660    0.992970   1.3058   84.85 -0.2527  0.0460  0.2987  1289.9547  0.180158 -387.045805 -387.035743 -387.034799 -387.080446  37.810 -2010.397019 -2022.747651 -2034.602551 -1869.508698
104239  gdb_104240                 CC1(CO)CCC1C#N       2.57901    1.164160    0.993860   2.8126   79.17 -0.2737  0.0246  0.2983  1265.1004  0.170163 -403.154635 -403.144987 -403.144042 -403.189154  35.601 -1930.084652 -1941.805893 -1953.067169 -1795.497149
104240  gdb_104241                 CC1(CO)CNC1C#N       2.67242    1.160070    0.998470   3.2418   75.69 -0.2514  0.0122  0.2635  1242.7511  0.158770 -419.190570 -419.181022 -419.180078 -419.225059  34.834 -1804.030017 -1814.924828 -1825.593736 -1675.801063
104241  gdb_104242                 CC1(CO)COC1C#C       2.97298    1.141730    0.995250   2.3245   77.38 -0.2531  0.0222  0.2753  1244.9719  0.156200 -422.963431 -422.953516 -422.952572 -422.998525  36.021 -1822.373360 -1833.038503 -1843.707411 -1694.884239
104242  gdb_104243                 CC1(CO)COC1C#N       2.99984    1.150410    1.001730   4.9213   71.99 -0.2777  0.0009  0.2786  1214.2765  0.145905 -439.069407 -439.059858 -439.058914 -439.104147  34.004 -1740.270082 -1750.275713 -1760.351625 -1618.936197
104243  gdb_104244                 CC1(CO)NCC1C#N       3.04662    1.141320    0.999900   3.7245   75.83 -0.2391  0.0242  0.2633  1229.1195  0.158951 -419.195758 -419.186331 -419.185387 -419.229947  34.709 -1807.285533 -1818.256273 -1828.925181 -1678.868327
104244  gdb_104245                 CC1(CO)OCC1C#C       3.06934    1.133380    1.006050   1.9432   77.36 -0.2534  0.0343  0.2877  1238.9711  0.156684 -422.973987 -422.964337 -422.963393 -423.008732  35.694 -1828.997345 -1839.828778 -1850.497686 -1701.289223
104245  gdb_104246                 CC1(CO)OCC1C#N       3.07415    1.141130    1.011960   2.7249   72.23 -0.2693  0.0128  0.2822  1209.3754  0.146400 -439.080558 -439.071268 -439.070324 -439.115102  33.618 -1747.267435 -1757.435591 -1767.511503 -1625.810558
104246  gdb_104247                 CCC1(C)CCC1C#C       2.09585    1.275360    1.081300   0.6834   91.76 -0.2506  0.0482  0.2988  1305.0521  0.203782 -351.123388 -351.113202 -351.112258 -351.157964  39.033 -2195.414283 -2209.464837 -2222.505729 -2041.370236
104247  gdb_104248                 CCC1(C)CCC1C#N       2.10102    1.287240    1.090850   4.1009   86.26 -0.2951  0.0285  0.3236  1274.7534  0.193697 -367.232532 -367.222736 -367.221792 -367.266904  36.859 -2115.298954 -2128.705056 -2141.152952 -1967.504269
104248  gdb_104249                 CCC1(C)CNC1C#N       2.14542    1.291880    1.097240   4.5530   82.82 -0.2488  0.0156  0.2644  1252.0834  0.182329 -383.268937 -383.259248 -383.258304 -383.303233  36.083 -1989.539247 -2002.123313 -2013.978213 -1848.074246
104249  gdb_104250                 CCC1(C)COC1C#C       2.16265    1.300830    1.082090   2.0126   84.42 -0.2491  0.0210  0.2701  1262.5585  0.179734 -387.041271 -387.031192 -387.030248 -387.076444  37.251 -2007.551893 -2019.891858 -2031.746758 -1866.997407
104250  gdb_104251                 CCC1(C)COC1C#N       2.18496    1.332910    1.070900   4.4507   78.84 -0.2771  0.0013  0.2784  1234.5262  0.169440 -403.147398 -403.137639 -403.136694 -403.182568  35.235 -1925.543369 -1937.194957 -1948.456233 -1791.364375
104251  gdb_104252                 CCC1(C)OCC1C#C       2.22797    1.287500    1.095380   1.0917   84.48 -0.2473  0.0379  0.2853  1255.4486  0.179696 -387.050133 -387.040070 -387.039125 -387.084976  37.457 -2013.112878 -2025.462883 -2037.317155 -1872.351314
104252  gdb_104253                 CCC1(C)OCC1C#N       2.23216    1.301600    1.102920   2.8315   79.24 -0.2649  0.0167  0.2816  1225.7782  0.169491 -403.157471 -403.147775 -403.146831 -403.192162  35.339 -1931.864268 -1943.555388 -1954.817292 -1797.384696
104253  gdb_104254                 CCC1(N)CNC1C#N       2.18990    1.300460    1.094940   4.4621   79.37 -0.2458  0.0156  0.2614  1228.4936  0.171232 -399.315163 -399.305485 -399.304541 -399.349538  35.768 -1869.942307 -1881.644095 -1892.905999 -1734.904253
104254  gdb_104255                 CCC1(N)COC1C#N       2.20878    1.317360    1.100720   5.2266   75.76 -0.2581  0.0003  0.2584  1206.9769  0.158391 -419.193146 -419.183530 -419.182585 -419.227788  34.966 -1805.646480 -1816.498620 -1827.166901 -1677.513535
104255  gdb_104256                 CCC1(O)CCC1C#C       2.16589    1.294660    1.081460   1.7879   84.66 -0.2519  0.0491  0.3010  1260.9637  0.179837 -387.053308 -387.043262 -387.042317 -387.087850  38.041 -2015.105219 -2027.465891 -2039.320164 -1874.154775
104256  gdb_104257                 CCC1(O)CCC1C#N       2.17306    1.305030    1.091080   4.5892   79.31 -0.2747  0.0288  0.3035  1231.1227  0.169665 -403.162095 -403.152407 -403.151463 -403.196498  35.897 -1934.765869 -1946.462009 -1957.723914 -1800.105575
104257  gdb_104258                 CCC1(O)CNC1C#N       2.23306    1.301370    1.089960   3.4270   76.08 -0.2543  0.0123  0.2666  1211.1091  0.158568 -419.198912 -419.189480 -419.188536 -419.232984  34.932 -1809.264697 -1820.232299 -1830.901207 -1680.774071
104258  gdb_104259                 CCC1(O)COC1C#C       2.23951    1.307730    1.087820   2.7428   77.47 -0.2512  0.0191  0.2703  1219.1007  0.155798 -422.969168 -422.959270 -422.958326 -423.003970  36.277 -1825.973379 -1836.649190 -1847.318098 -1698.301025
104259  gdb_104260                 CCC1(O)COC1C#N       2.24331    1.322720    1.095910   4.8434   72.15 -0.2769 -0.0029  0.2740  1189.7439  0.145403 -439.074764 -439.065138 -439.064194 -439.109607  34.297 -1743.631648 -1753.588961 -1763.664873 -1622.362396
104260  gdb_104261                 CNC1(C)CNC1C#N       2.18119    1.340670    1.129240   4.8957   79.99 -0.2284  0.0161  0.2445  1210.0951  0.170909 -399.305822 -399.296193 -399.295249 -399.340160  35.508 -1864.080745 -1875.813281 -1887.075185 -1729.019473
104261  gdb_104262                 CNC1(C)COC1C#N       2.21940    1.422620    1.094590   4.2018   75.87 -0.2374  0.0006  0.2380  1185.4493  0.158280 -419.185197 -419.175683 -419.174739 -419.219622  34.556 -1800.658411 -1811.574557 -1822.243465 -1672.389296
104262  gdb_104263                 COC1(C)CCC1C#C       2.18370    1.436500    1.110370   1.7601   84.83 -0.2417  0.0530  0.2948  1218.1099  0.179566 -387.038687 -387.028690 -387.027745 -387.073248  37.503 -2005.930410 -2018.321830 -2030.176103 -1864.991889
104263  gdb_104264                 COC1(C)CCC1C#N       2.18587    1.453430    1.121310   5.0942   79.50 -0.2610  0.0344  0.2954  1188.7170  0.169409 -403.148065 -403.138434 -403.137490 -403.182460  35.370 -1925.961918 -1937.693826 -1948.955730 -1791.296604
104264  gdb_104265                 COC1(C)CNC1C#N       2.18588    1.394210    1.156720   5.7553   76.43 -0.2457  0.0180  0.2637  1175.7501  0.157823 -419.182293 -419.172671 -419.171727 -419.216828  34.759 -1798.836125 -1809.684500 -1820.353408 -1670.636036
104265  gdb_104266                 COC1(C)COC1C#C       2.23426    1.429190    1.120260   2.4166   77.73 -0.2515  0.0240  0.2755  1182.5998  0.155628 -422.955647 -422.945819 -422.944875 -422.990474  35.730 -1817.488830 -1828.208566 -1838.877474 -1689.832164
104266  gdb_104267                 COC1(C)COC1C#N       2.23727    1.450330    1.130560   5.3703   72.42 -0.2721  0.0026  0.2746  1152.8029  0.145312 -439.061906 -439.052422 -439.051477 -439.096505  33.744 -1735.563137 -1745.609556 -1755.684841 -1614.140773
104267  gdb_104268                 NC1(CO)CNC1C#N       2.72555    1.194740    1.012640   5.7495   72.60 -0.2395  0.0134  0.2528  1209.3793  0.147688 -435.234452 -435.224988 -435.224044 -435.268760  34.453 -1682.962195 -1693.020537 -1703.096449 -1560.997036
104268  gdb_104269                 NC1(CO)COC1C#N       2.97325    1.168750    1.010310   5.9571   68.83 -0.2560 -0.0014  0.2546  1191.6375  0.134969 -455.113592 -455.104128 -455.103183 -455.148435  33.537 -1619.392396 -1628.562185 -1638.044474 -1504.500518
104269  gdb_104270                 OCC1(O)CCC1C#C       2.24608    1.316200    1.088920   2.1270   77.57 -0.2504  0.0462  0.2966  1200.3769  0.157071 -422.977928 -422.968402 -422.967458 -423.011931  36.207 -1831.470358 -1842.379602 -1853.048510 -1703.296624
104270  gdb_104271                 OCC1(O)CCC1C#N       2.25507    1.328360    1.098710   3.4594   72.29 -0.2718  0.0260  0.2978  1170.2499  0.146872 -439.086513 -439.077352 -439.076408 -439.120372  34.054 -1751.004251 -1761.253356 -1771.329268 -1629.117530
104271  gdb_104272                 OCC1(O)CNC1C#C       2.29540    1.319380    1.091900   1.3911   74.14 -0.2335  0.0326  0.2661  1179.1423  0.145836 -439.014539 -439.005153 -439.004209 -439.048469  35.304 -1705.839918 -1715.947833 -1726.023745 -1583.997751
104272  gdb_104273                 OCC1(O)CNC1C#N       2.30312    1.333410    1.100130   3.3980   68.83 -0.2535  0.0118  0.2652  1149.5162  0.135534 -455.121943 -455.112903 -455.111959 -455.155736  33.242 -1624.632724 -1634.068577 -1643.551493 -1509.081961
104273  gdb_104274                 OCC1(O)COC1C#C       2.32708    1.330480    1.092950   3.2533   70.35 -0.2525  0.0166  0.2691  1158.9289  0.133054 -458.893456 -458.884119 -458.883174 -458.927647  34.397 -1642.130185 -1651.380295 -1660.862583 -1527.189361
104274  gdb_104275                 OCC1(O)COC1C#N       2.33521    1.346800    1.099710   4.0603   65.11 -0.2782 -0.0056  0.2726  1129.8661  0.122668 -474.998760 -474.989758 -474.988814 -475.032834  32.384 -1559.605221 -1568.176366 -1577.066286 -1450.968353
104275  gdb_104276                 CC1(CO)CCC1C=O       2.38394    1.148860    0.973600   2.2169   79.31 -0.2436 -0.0251  0.2185  1308.0624  0.180308 -424.221401 -424.211381 -424.210437 -424.256838  36.513 -1983.909237 -1996.285597 -2008.140497 -1843.264389
104276  gdb_104277                 CC1(CO)CCN1C=O       2.08591    1.422090    1.085300   5.0064   77.05 -0.2324  0.0365  0.2688  1206.7985  0.169479 -440.295827 -440.285915 -440.284971 -440.331134  35.459 -1882.008050 -1893.563001 -1904.824905 -1747.659001
104277  gdb_104278                 CC1(CO)COC1C=O       3.17955    1.107250    0.994070   4.4146   71.96 -0.2427 -0.0288  0.2140  1237.6096  0.156292 -460.139684 -460.129926 -460.128982 -460.174679  34.696 -1796.297851 -1807.060885 -1817.729793 -1668.490583
104278  gdb_104279                 CC1(CO)OCC1C=O       2.88047    1.094400    0.983700   1.6152   72.22 -0.2549 -0.0380  0.2169  1260.6787  0.156803 -460.149539 -460.139972 -460.139027 -460.184659  34.452 -1802.481952 -1813.364841 -1824.033121 -1674.753123
104279  gdb_104280                 CCC1(C)CCC1C=O       2.13004    1.187970    1.035640   2.8971   86.33 -0.2412 -0.0236  0.2176  1336.4876  0.203856 -388.298657 -388.288462 -388.287518 -388.334078  37.786 -2168.721305 -2182.765584 -2195.806476 -2014.951479
104280  gdb_104281                 CCC1(C)CCN1C=O       2.08604    1.340650    1.069130   4.3362   83.85 -0.2366  0.0297  0.2663  1272.6720  0.193107 -404.372625 -404.362621 -404.361677 -404.407744  36.625 -2066.532719 -2079.807672 -2092.255568 -1918.950760
104281  gdb_104282                 CCC1(C)COC1C=O       2.29444    1.275540    1.069980   3.8179   78.82 -0.2418 -0.0280  0.2138  1253.7845  0.179801 -424.217182 -424.207191 -424.206246 -424.252625  35.946 -1981.261776 -1993.656334 -2005.510606 -1840.620694
104282  gdb_104283                 CCC1(C)OCC1C=O       2.25041    1.200180    1.040200   1.2709   79.28 -0.2520 -0.0344  0.2176  1291.3644  0.179742 -424.224948 -424.214875 -424.213931 -424.260807  36.227 -1986.135011 -1998.478113 -2010.333013 -1845.754973
104283  gdb_104284                 CCC1(O)CCC1C=O       2.02751    1.392240    1.107710   1.6556   78.85 -0.2467 -0.0280  0.2187  1230.4681  0.179878 -424.230410 -424.220435 -424.219491 -424.265510  36.647 -1989.562465 -2001.967063 -2013.821963 -1848.706147
104284  gdb_104285                 CCC1(O)CNC1C=O       2.10451    1.329250    1.088810   1.7268   75.84 -0.2365 -0.0290  0.2076  1228.7702  0.168699 -440.270241 -440.260402 -440.259458 -440.305197  35.872 -1865.952605 -1877.553364 -1888.815268 -1731.383300
104285  gdb_104286                 CCC1(O)COC1C=O       2.10758    1.357810    1.092710   1.9094   71.84 -0.2493 -0.0371  0.2122  1205.7124  0.155815 -460.149076 -460.139284 -460.138340 -460.184147  35.045 -1802.191415 -1812.933114 -1823.602022 -1674.431838
104286  gdb_104287                 COC1(C)CCC1C=O       2.16412    1.335660    1.072440   4.0156   79.49 -0.2388 -0.0126  0.2262  1248.1964  0.179603 -424.218178 -424.208175 -424.207231 -424.253345  36.338 -1981.886775 -1994.273803 -2006.128703 -1841.072500
104287  gdb_104288                 COC1(C)CNC1C=O       2.10962    1.361650    1.137310   3.9782   75.97 -0.2286 -0.0197  0.2089  1207.7954  0.168257 -440.255910 -440.245998 -440.245054 -440.291047  35.631 -1856.959773 -1868.514724 -1879.776628 -1722.504047
104288  gdb_104289                 COC1(C)COC1C=O       2.35748    1.391670    1.132790   4.3213   72.15 -0.2399 -0.0204  0.2195  1166.3342  0.155621 -460.134772 -460.125011 -460.124067 -460.169847  34.494 -1793.215527 -1803.976678 -1814.645586 -1665.458459
104289  gdb_104290                 OCC1(O)CCC1C=O       2.13694    1.407500    1.124000   1.5107   72.06 -0.2437 -0.0232  0.2205  1167.1815  0.157125 -460.154037 -460.144535 -460.143590 -460.188606  34.896 -1805.304487 -1816.228164 -1826.896445 -1677.229901
104290  gdb_104291                 OCC1(O)CNC1C=O       2.11778    1.421280    1.108010   1.8602   68.45 -0.2362 -0.0276  0.2085  1155.2703  0.145506 -476.192472 -476.182965 -476.182021 -476.227348  34.264 -1680.818625 -1690.849983 -1700.925895 -1559.314057
104291  gdb_104292                 OCC1(O)COC1C=O       2.14684    1.425470    1.104530   2.5500   64.68 -0.2474 -0.0368  0.2105  1138.3289  0.132851 -496.071567 -496.062217 -496.061273 -496.106228  33.313 -1617.220587 -1626.461912 -1635.944828 -1502.318669
104292  gdb_104293                CC1(CO)CCC2CC12       2.70612    1.319770    1.156710   1.3124   84.04 -0.2549  0.0671  0.3221  1192.8332  0.206897 -388.293438 -388.284430 -388.283486 -388.326473  35.998 -2165.446335 -2180.235467 -2193.276359 -2010.179273
104293  gdb_104294                CC1(CO)CCC2CN12       2.74062    1.385660    1.206140   0.9649   80.86 -0.2280  0.0719  0.3000  1144.1881  0.194921 -404.333302 -404.324364 -404.323419 -404.366281  35.260 -2041.857183 -2055.801060 -2068.248329 -1892.932354
104294  gdb_104295                CC1(CO)CCC2NC12       2.75484    1.327110    1.162260   1.7701   80.75 -0.2358  0.0673  0.3031  1168.7266  0.195559 -404.336213 -404.327333 -404.326389 -404.369215  35.164 -2043.683861 -2057.664134 -2070.112030 -1894.773466
104295  gdb_104296                CC1(CO)CCC2OC12       2.78807    1.329080    1.165820   0.9632   76.78 -0.2567  0.0624  0.3191  1149.1304  0.182659 -424.220527 -424.211667 -424.210723 -424.253639  34.479 -1983.360794 -1996.465064 -2008.319964 -1841.256988
104296  gdb_104297                CC1(CO)CCN2CC12       2.82113    1.328400    1.173620   1.1929   80.64 -0.2265  0.0679  0.2944  1162.1488  0.195135 -404.328972 -404.320046 -404.319102 -404.361982  35.115 -2039.140069 -2053.091476 -2065.539372 -1890.234693
104297  gdb_104298                CC1(CO)COC2CC12       2.83143    1.348810    1.186620   1.9453   77.00 -0.2265  0.0703  0.2967  1138.5164  0.182571 -424.208714 -424.199825 -424.198881 -424.241755  34.631 -1975.948030 -1989.034103 -2000.889003 -1833.799671
104298  gdb_104299                CC1(CO)OCC2CC12       2.83745    1.406610    1.225910   2.4800   77.20 -0.2482  0.0751  0.3233  1115.0182  0.182965 -424.222540 -424.213911 -424.212967 -424.255280  34.162 -1984.623969 -1997.873194 -2009.728094 -1842.286730
104299  gdb_104300                CC1(CO)OCC2NC12       2.87862    1.403010    1.227580   3.3678   74.16 -0.2460  0.0650  0.3110  1096.8002  0.171436 -440.261609 -440.253052 -440.252108 -440.294446  33.360 -1860.535947 -1872.941173 -1884.203077 -1724.636950
104300  gdb_104301                CC1(CO)OCC2OC12       2.91332    1.404560    1.231380   2.1965   70.23 -0.2552  0.0730  0.3282  1077.5746  0.158547 -460.144597 -460.136092 -460.135148 -460.177482  32.643 -1799.380802 -1810.930106 -1821.599014 -1670.249490
104301  gdb_104302                CCC1(C)CCC2CC12       2.67865    1.247100    1.170880   0.1341   91.26 -0.2596  0.0814  0.3410  1257.5342  0.230236 -352.369329 -352.360068 -352.359123 -352.402612  37.309 -2349.401854 -2365.809959 -2380.036215 -2181.175476
104302  gdb_104303                CCC1(C)CCC2OC12       2.73193    1.265740    1.198070   1.7309   84.02 -0.2536  0.0813  0.3349  1208.7014  0.205944 -388.297845 -388.288706 -388.287762 -388.331192  35.836 -2168.211767 -2182.918696 -2195.959588 -2013.140488
104303  gdb_104304                CCC1(C)CCN2CC12       2.77903    1.247160    1.177390   1.5326   87.58 -0.2257  0.0781  0.3038  1232.0128  0.218501 -368.405630 -368.396475 -368.395531 -368.438896  36.423 -2223.576886 -2239.162328 -2252.796216 -2061.717215
104304  gdb_104305                CCC1(C)COC2CC12       2.74439    1.268430    1.201840   1.4597   83.87 -0.2262  0.0812  0.3074  1204.7776  0.206034 -388.284775 -388.275725 -388.274780 -388.317971  35.862 -2160.010225 -2174.773002 -2187.813266 -2004.844192
104305  gdb_104306                CCC1(C)OCC2CC12       2.75354    1.313510    1.243480   1.4120   84.70 -0.2437  0.0828  0.3264  1185.6311  0.205876 -388.297054 -388.287959 -388.287015 -388.330307  35.932 -2167.715408 -2182.449947 -2195.490839 -2012.585143
104306  gdb_104307                CCC1(C)OCC2NC12       2.74141    1.326640    1.263770   2.6961   81.63 -0.2357  0.0738  0.3095  1161.7317  0.194285 -404.336729 -404.327672 -404.326728 -404.370081  35.200 -2044.007656 -2057.876860 -2070.324756 -1895.316888
104307  gdb_104308                CCC1(C)OCC2OC12       2.76564    1.332380    1.274150   2.0696   77.68 -0.2504  0.0846  0.3349  1140.6374  0.181527 -424.220459 -424.211499 -424.210555 -424.253760  34.418 -1983.318123 -1996.359643 -2008.214543 -1841.332917
104308  gdb_104309                CCC1(O)CCC2CC12       2.82956    1.260560    1.174240   1.2439   84.37 -0.2566  0.0692  0.3258  1213.6653  0.206257 -388.299226 -388.290117 -388.289173 -388.332497  36.315 -2169.078357 -2183.804111 -2196.845003 -2013.959388
104309  gdb_104310                CCC1(O)CCC2NC12       2.85013    1.273380    1.193280   0.1616   81.01 -0.2340  0.0698  0.3038  1186.2177  0.194849 -404.342365 -404.333321 -404.332377 -404.375664  35.572 -2047.544297 -2061.421658 -2073.869554 -1898.820271
104310  gdb_104311                CCC1(O)CCC2OC12       2.87827    1.276580    1.203130   1.7705   77.08 -0.2568  0.0619  0.3187  1165.4258  0.182038 -424.226239 -424.217261 -424.216317 -424.259571  34.815 -1986.945125 -1999.975349 -2011.830250 -1844.979371
104311  gdb_104312                CCC1(O)CCN2CC12       2.93775    1.259240    1.182610   2.7617   80.76 -0.2285  0.0630  0.2915  1188.3080  0.194599 -404.334608 -404.325638 -404.324694 -404.367811  35.381 -2042.676709 -2056.600507 -2069.048403 -1893.892443
104312  gdb_104313                CCC1(O)COC2CC12       2.89126    1.272890    1.205040   1.8844   76.97 -0.2282  0.0625  0.2907  1164.4952  0.181921 -424.212324 -424.203365 -424.202421 -424.245566  34.927 -1978.213337 -1991.255484 -2003.110384 -1836.191108
104313  gdb_104314                COC1(C)CCC2CC12       2.73009    1.327530    1.235580   1.1217   84.74 -0.2418  0.0833  0.3251  1180.1930  0.206008 -388.286687 -388.277560 -388.276616 -388.320026  35.871 -2161.210022 -2175.924481 -2188.965373 -2006.133723
104314  gdb_104315                COC1(C)CCC2NC12       2.78668    1.333020    1.248180   1.7167   81.42 -0.2316  0.0799  0.3115  1155.9702  0.194602 -404.327855 -404.318855 -404.317910 -404.361124  35.077 -2038.439141 -2052.344113 -2064.791382 -1889.696290
104315  gdb_104316                COC1(C)CCC2OC12       2.82297    1.336710    1.256640   2.6716   77.44 -0.2483  0.0824  0.3308  1135.6666  0.181712 -424.212267 -424.203303 -424.202359 -424.245611  34.370 -1978.177569 -1991.216579 -2003.071479 -1836.219346
104316  gdb_104317                COC1(C)CCN2CC12       2.82967    1.328590    1.243760   1.9370   81.08 -0.2290  0.0814  0.3103  1154.7407  0.194410 -404.321644 -404.312685 -404.311741 -404.354853  34.903 -2034.541683 -2048.472383 -2060.920279 -1885.761181
104317  gdb_104318                COC1(C)COC2CC12       2.80449    1.347340    1.265660   1.1560   77.38 -0.2300  0.0849  0.3149  1129.7908  0.181761 -424.200476 -424.191561 -424.190617 -424.233721  34.430 -1970.778611 -1983.848368 -1995.703268 -1828.758264
104318  gdb_104319                COC1(C)OCC2CC12       2.79318    1.408290    1.315960   1.2277   78.10 -0.2521  0.0862  0.3383  1108.7377  0.181789 -424.218867 -424.209889 -424.208944 -424.252298  34.385 -1982.319129 -1995.349353 -2007.203626 -1840.415499
104319  gdb_104320                COC1(C)OCC2NC12       2.80843    1.409160    1.331100   2.4914   74.94 -0.2404  0.0749  0.3152  1089.3285  0.170156 -440.255174 -440.246233 -440.245289 -440.288824  33.639 -1856.497927 -1868.662189 -1879.924093 -1721.109095
104320  gdb_104321                COC1(C)OCC2OC12       2.83199    1.417240    1.343890   2.5359   71.00 -0.2562  0.0829  0.3392  1068.0893  0.157417 -460.138494 -460.129671 -460.128727 -460.171984  32.851 -1795.551115 -1806.900870 -1817.569778 -1666.799446
104321  gdb_104322                OCC1(O)CCC2CC12       2.94832    1.277020    1.183660   2.0744   77.40 -0.2520  0.0645  0.3165  1152.8238  0.183331 -424.224043 -424.215365 -424.214421 -424.256881  34.602 -1985.567115 -1998.785592 -2010.640492 -1843.291372
104322  gdb_104323                OCC1(O)CCC2NC12       2.98512    1.287520    1.198230   1.6153   74.04 -0.2350  0.0647  0.2997  1127.2058  0.171907 -440.266650 -440.258035 -440.257091 -440.299559  33.858 -1863.699220 -1876.068050 -1887.329954 -1727.845404
104323  gdb_104324                OCC1(O)CCC2OC12       3.02909    1.289390    1.204830   1.5994   70.14 -0.2544  0.0576  0.3120  1107.2568  0.159077 -460.150488 -460.141948 -460.141004 -460.183443  33.081 -1803.077458 -1814.604798 -1825.273706 -1673.990072
104324  gdb_104325                OCC1(O)CCN2CC12       3.06031    1.275020    1.192780   3.4487   73.93 -0.2295  0.0584  0.2879  1127.5616  0.171597 -440.259280 -440.250731 -440.249787 -440.292081  33.678 -1859.074479 -1871.484724 -1882.746628 -1723.152892
104325  gdb_104326                OCC1(O)COC2CC12       3.01477    1.291800    1.215710   3.3336   70.11 -0.2264  0.0573  0.2837  1103.4312  0.159102 -460.137108 -460.128645 -460.127701 -460.169858  33.126 -1794.681388 -1806.257046 -1816.925954 -1665.465362
104326  gdb_104327                 CC1=CCCC1(C)CO       2.07809    1.480040    1.222710   1.4069   87.45 -0.2213  0.0377  0.2590  1197.4588  0.204966 -388.310799 -388.300783 -388.299839 -388.345036  38.123 -2176.340519 -2190.497122 -2203.538014 -2021.827723
104327  gdb_104328                 CC1=CCCC1(O)CO       2.21926    1.493650    1.198780   2.4387   80.33 -0.2278  0.0341  0.2619  1157.9059  0.181743 -424.242243 -424.232646 -424.231702 -424.276199  36.565 -1996.987779 -2009.629575 -2021.484475 -1855.413591
104328  gdb_104329                 CC1=CCOC1(C)CO       2.15937    1.503820    1.177740   2.6246   80.42 -0.2298  0.0182  0.2480  1171.6204  0.180999 -424.239437 -424.229715 -424.228771 -424.273730  36.328 -1995.226989 -2007.790347 -2019.645247 -1853.864271
104329  gdb_104330                 CCC1(C)CCC=C1C       2.11945    1.396570    1.094390   0.2220   94.38 -0.2240  0.0355  0.2595  1301.6204  0.228403 -352.387105 -352.376846 -352.375902 -352.421591  39.416 -2360.556454 -2376.338305 -2390.565189 -2193.084969
104330  gdb_104331                 CCC1(C)OCC=C1C       2.13287    1.465040    1.156960   1.5631   87.83 -0.2234  0.0268  0.2503  1235.2673  0.203840 -388.314041 -388.303836 -388.302892 -388.348872  38.136 -2178.374903 -2192.412907 -2205.453799 -2024.234847
104331  gdb_104332                 CCC1(O)CCC=C1C       2.11261    1.446480    1.125090   1.4019   87.39 -0.2313  0.0304  0.2617  1248.8895  0.204605 -388.317115 -388.307032 -388.306088 -388.351590  38.333 -2180.303866 -2194.418426 -2207.459318 -2025.940417
104332  gdb_104333                 COC1(C)CCC=C1C       2.16102    1.491950    1.156200   0.9728   87.84 -0.2297  0.0317  0.2614  1223.7509  0.204137 -388.306033 -388.295903 -388.294959 -388.340610  37.989 -2173.349811 -2187.434878 -2200.475770 -2019.050368
104333  gdb_104334                 COC1(C)OCC=C1C       2.14256    1.585720    1.238860   0.8042   80.96 -0.2397  0.0221  0.2618  1154.4395  0.180020 -424.238749 -424.228821 -424.227877 -424.273251  36.476 -1994.795263 -2007.229354 -2019.084254 -1853.563695
104334  gdb_104335                 CC1(CO)CC=CCO1       2.96846    1.277960    1.135270   2.2372   79.16 -0.2473  0.0204  0.2677  1172.2210  0.182550 -424.233732 -424.224768 -424.223824 -424.266857  34.987 -1991.647050 -2004.686060 -2016.540960 -1849.551402
104335  gdb_104336                 CC1(CO)CCC=CC1       2.94285    1.194350    1.063120   1.4620   86.27 -0.2333  0.0348  0.2680  1253.4043  0.206309 -388.308758 -388.299362 -388.298418 -388.342199  36.781 -2175.059773 -2189.605432 -2202.646324 -2020.047480
104336  gdb_104337                 CC1(CO)CCN=CO1       3.06511    1.265290    1.130520   1.1452   75.04 -0.2494  0.0254  0.2748  1155.8499  0.171608 -440.303341 -440.294524 -440.293580 -440.336544  33.825 -1886.723153 -1898.965226 -1910.227130 -1751.053824
104337  gdb_104338                 CC1(CO)COC=NC1       3.08597    1.235650    1.115190   2.8440   74.65 -0.2447  0.0281  0.2727  1161.6693  0.171410 -440.293613 -440.284521 -440.283577 -440.327109  34.063 -1880.618745 -1892.688253 -1903.950157 -1745.133277
104338  gdb_104339                 CCC1(C)CC=CCO1       2.96589    1.245080    1.113650   1.0540   86.51 -0.2404  0.0266  0.2671  1238.7532  0.205470 -388.308328 -388.298951 -388.298007 -388.341823  36.689 -2174.789944 -2189.347526 -2202.388418 -2019.811536
104339  gdb_104340                 CCC1(C)CCC=CC1       2.89225    1.168500    1.043920   0.1858   93.31 -0.2350  0.0335  0.2685  1321.8039  0.229846 -352.385097 -352.375517 -352.374573 -352.418760  38.000 -2359.296416 -2375.504345 -2389.731230 -2191.308491
104340  gdb_104341                 CCC1(C)CCN=CO1       3.04249    1.235380    1.112560   2.3682   82.38 -0.2430  0.0335  0.2765  1221.6883  0.194694 -404.378835 -404.369605 -404.368661 -404.412471  35.431 -2070.429550 -2084.190195 -2096.638091 -1921.916995
104341  gdb_104342                 CCC1(C)COC=NC1       3.05945    1.202330    1.091350   2.2493   81.52 -0.2430  0.0278  0.2708  1230.3730  0.194908 -404.370357 -404.361072 -404.360127 -404.404060  35.327 -2065.109529 -2078.835661 -2091.282929 -1916.639017
104342  gdb_104343                 CCC1(O)CCC=CC1       3.02794    1.199050    1.056660   1.2250   86.44 -0.2350  0.0336  0.2686  1271.7260  0.205852 -388.316115 -388.306614 -388.305670 -388.349843  37.072 -2179.676357 -2194.156127 -2207.197019 -2024.844159
104343  gdb_104344                 CCC1(O)COC=NC1       3.21716    1.237100    1.104520   1.6053   74.69 -0.2449  0.0178  0.2628  1179.4191  0.170920 -440.300616 -440.291358 -440.290414 -440.334729  34.373 -1885.013191 -1896.978532 -1908.240436 -1749.914896
104344  gdb_104345                 COC1(C)CC=CCO1       3.04738    1.309290    1.170160   1.4523   79.85 -0.2434  0.0236  0.2670  1163.3251  0.181594 -424.230758 -424.221626 -424.220681 -424.264126  35.062 -1989.780838 -2002.714426 -2014.568699 -1847.837675
104345  gdb_104346                 COC1(C)CCC=CC1       2.29893    1.415910    1.308820   0.9342   86.55 -0.2341  0.0333  0.2674  1169.8025  0.205533 -388.304215 -388.294736 -388.293792 -388.338145  36.623 -2172.209000 -2186.702575 -2199.743467 -2017.503558
104346  gdb_104347                 COC1(C)CCN=CO1       2.55682    1.427840    1.356600   2.4445   75.50 -0.2461  0.0306  0.2767  1092.2280  0.170711 -440.303914 -440.294932 -440.293988 -440.337332  33.854 -1887.082715 -1899.221249 -1910.483153 -1751.548301
104347  gdb_104348                 COC1(C)COC=NC1       2.39808    1.547570    1.328240   2.9053   75.00 -0.2425  0.0276  0.2702  1080.1858  0.170745 -440.287002 -440.277958 -440.277013 -440.320529  33.805 -1876.470283 -1888.569912 -1899.831188 -1741.004268
104348  gdb_104349                 OCC1(O)CCC=CC1       3.10680    1.224840    1.076030   2.3209   79.45 -0.2306  0.0375  0.2681  1203.9796  0.182980 -424.240577 -424.231556 -424.230611 -424.273772  35.325 -1995.942349 -2008.945591 -2020.799863 -1853.890627
104349  gdb_104350                 OCC1(O)COC=NC1       3.27588    1.264090    1.122680   4.1378   68.05 -0.2438  0.0306  0.2744  1116.0564  0.148094 -476.222753 -476.214124 -476.213180 -476.255816  32.505 -1699.820225 -1710.402536 -1720.478448 -1577.177983
104350  gdb_104351                 CC1(CO)CCCC1=O       2.46739    1.437840    1.166310   3.5963   77.71 -0.2449 -0.0275  0.2174  1154.0091  0.182476 -424.267172 -424.258021 -424.257077 -424.300786  35.076 -2012.630951 -2025.552616 -2037.407516 -1870.842155
104351  gdb_104352                 CC1(CO)CCNC1=O       2.49259    1.482370    1.195790   4.8467   74.75 -0.2482  0.0242  0.2724  1115.7764  0.172295 -440.339588 -440.330651 -440.329707 -440.372869  34.053 -1909.468471 -1921.635243 -1932.897147 -1773.848089
104352  gdb_104353                 CC1(CO)CCOC1=N       2.50612    1.482250    1.193930   3.7606   75.54 -0.2526  0.0190  0.2717  1114.8209  0.172072 -440.314006 -440.305240 -440.304296 -440.347112  33.623 -1893.415536 -1905.689612 -1916.951516 -1757.685339
104353  gdb_104354                 CC1(CO)CCOC1=O       2.52483    1.490970    1.204890   4.3619   70.51 -0.2653  0.0029  0.2682  1094.5457  0.159809 -460.214144 -460.205430 -460.204486 -460.247279  32.858 -1843.022171 -1854.440325 -1865.109233 -1714.047736
104354  gdb_104355                 CC1(CO)COCC1=O       2.28646    1.489100    1.277710   2.2000   70.86 -0.2494 -0.0369  0.2125  1089.2741  0.158284 -460.180361 -460.171299 -460.170355 -460.214001  33.715 -1821.823034 -1833.022815 -1843.691723 -1693.165492
104355  gdb_104356                 CC1(CO)OCCC1=O       2.31485    1.459600    1.189890   2.9374   71.16 -0.2470 -0.0299  0.2171  1123.9493  0.157920 -460.186584 -460.177377 -460.176432 -460.220701  34.058 -1825.728023 -1836.836815 -1847.505095 -1697.369802
104356  gdb_104357                 CC1(CO)OCOC1=N       2.43853    1.465170    1.207260   2.6537   68.58 -0.2682  0.0157  0.2839  1092.5097  0.147191 -476.235077 -476.226134 -476.225190 -476.268795  32.899 -1707.553645 -1717.938919 -1728.014831 -1585.322422
104357  gdb_104358                 CC1(CO)OCOC1=O       1.86238    1.713660    1.636670   1.6995   63.50 -0.2629  0.0000  0.2629   993.7820  0.134807 -496.136392 -496.127470 -496.126525 -496.170020  32.191 -1657.898858 -1667.408757 -1676.891046 -1542.348724
104358  gdb_104359                 CCC1(C)CCCC1=O       2.38565    1.389520    1.143580   2.5783   84.93 -0.2301 -0.0133  0.2168  1224.5180  0.205398 -388.338617 -388.328949 -388.328005 -388.372859  37.012 -2193.796564 -2208.171541 -2221.212433 -2039.286906
104359  gdb_104360                 CCC1(C)CCNC1=O       2.16111    1.473020    1.276330   3.5022   81.78 -0.2347  0.0373  0.2721  1163.2781  0.195009 -404.410431 -404.400869 -404.399924 -404.444385  36.210 -2090.256324 -2103.808636 -2116.255905 -1941.943317
104360  gdb_104361                 CCC1(C)CCOC1=N       2.15011    1.472670    1.288590   2.8012   82.49 -0.2547  0.0325  0.2872  1161.3965  0.194652 -404.383828 -404.374380 -404.373436 -404.417713  35.882 -2073.562702 -2087.186550 -2099.634446 -1925.206397
104361  gdb_104362                 CCC1(C)CCOC1=O       2.17311    1.484500    1.299720   4.0451   77.47 -0.2588  0.0162  0.2750  1139.0196  0.182540 -424.286423 -424.277093 -424.276149 -424.320281  34.922 -2024.711127 -2037.520468 -2049.375368 -1883.075443
104362  gdb_104363                 CCC1(C)COCC1=O       2.14141    1.462920    1.294430   1.6914   77.87 -0.2380 -0.0238  0.2143  1145.2322  0.181282 -424.255509 -424.245978 -424.245034 -424.289629  35.465 -2005.312314 -2017.995525 -2029.850425 -1863.841037
104363  gdb_104364                 CCC1(C)OCCC1=O       2.30531    1.426150    1.169950   1.6670   78.32 -0.2380 -0.0215  0.2164  1185.7030  0.180889 -424.262951 -424.253311 -424.252367 -424.297492  35.755 -2009.982236 -2022.597049 -2034.451949 -1868.775140
104364  gdb_104365                 CCC1(C)OCOC1=N       2.42515    1.434920    1.187150   1.5902   75.71 -0.2657  0.0239  0.2896  1153.2901  0.170231 -440.311577 -440.302238 -440.301294 -440.345664  34.518 -1891.891317 -1903.805830 -1915.067734 -1756.776706
104365  gdb_104366                 CCC1(C)OCOC1=O       1.98296    1.586350    1.495230   2.7223   70.59 -0.2686  0.0050  0.2736  1065.0057  0.157923 -460.214292 -460.205030 -460.204086 -460.248351  33.625 -1843.115042 -1854.189321 -1864.858229 -1714.720426
104366  gdb_104367                 CCC1(O)CCCC1=O       2.15731    1.474960    1.293670   2.5670   77.56 -0.2462 -0.0271  0.2192  1142.6123  0.181826 -424.268979 -424.259610 -424.258666 -424.302957  35.660 -2013.764860 -2026.549728 -2038.404628 -1872.204477
104367  gdb_104368                 CCC1(O)CCNC1=O       2.22939    1.505550    1.296740   3.5825   74.64 -0.2470  0.0258  0.2727  1112.6650  0.171507 -440.340665 -440.331498 -440.330554 -440.374265  34.785 -1910.144299 -1922.166744 -1933.428648 -1774.724091
104368  gdb_104369                 CCC1(O)CCOC1=N       2.22393    1.505540    1.307650   2.4615   75.39 -0.2663  0.0198  0.2862  1110.4301  0.171173 -440.314178 -440.305127 -440.304183 -440.347664  34.484 -1893.523468 -1905.618704 -1916.880608 -1758.031724
104369  gdb_104370                 CCC1(O)CCOC1=O       2.24785    1.516270    1.315920   3.2270   70.45 -0.2678  0.0033  0.2711  1089.5174  0.158983 -460.215008 -460.206059 -460.205115 -460.248482  33.557 -1843.564339 -1854.835028 -1865.503936 -1714.802629
104370  gdb_104371                 CCC1(O)CNCC1=O       2.54437    1.427470    1.149510   0.8915   74.22 -0.2187 -0.0279  0.1908  1153.1373  0.170762 -440.302753 -440.293442 -440.292497 -440.336820  34.992 -1886.354177 -1898.286261 -1909.547538 -1751.227017
104371  gdb_104372                 CCC1(O)COCC1=O       2.20469    1.495530    1.313110   0.9209   70.89 -0.2525 -0.0389  0.2137  1095.3678  0.157759 -460.182648 -460.173514 -460.172570 -460.216360  34.079 -1823.258147 -1834.412747 -1845.081655 -1694.645785
104372  gdb_104373                 CNC1(C)CCOC1=O       2.15727    1.553970    1.364090   4.2895   74.43 -0.2313  0.0141  0.2454  1094.3814  0.171227 -440.322750 -440.313565 -440.312621 -440.356334  34.362 -1898.902475 -1910.913625 -1922.175529 -1763.472227
104373  gdb_104374                 COC1(C)CCCC1=O       2.12225    1.551650    1.350460   1.6753   78.57 -0.2254 -0.0207  0.2047  1118.3852  0.181280 -424.255712 -424.246208 -424.245264 -424.289661  35.647 -2005.439698 -2018.139853 -2029.994753 -1863.861117
104374  gdb_104375                 COC1(C)CCNC1=O       2.16811    1.580990    1.357900   2.6214   75.46 -0.2280  0.0261  0.2540  1089.9979  0.170859 -440.326805 -440.317431 -440.316487 -440.360621  34.805 -1901.447024 -1913.339574 -1924.601478 -1766.162359
104375  gdb_104376                 COC1(C)CCOC1=N       2.15700    1.586550    1.379660   1.8419   76.13 -0.2512  0.0208  0.2720  1085.2126  0.170694 -440.300892 -440.291697 -440.290753 -440.334507  34.380 -1885.186383 -1897.191258 -1908.453162 -1749.775589
104376  gdb_104377                 COC1(C)CCOC1=O       2.17702    1.595520    1.388940   3.2270   71.16 -0.2480  0.0049  0.2529  1064.7997  0.158433 -460.201915 -460.192790 -460.191846 -460.235578  33.513 -1835.348363 -1846.508611 -1857.177519 -1706.705253
104377  gdb_104378                 COC1(C)CNCC1=O       2.42945    1.477820    1.208380   1.8380   74.78 -0.2139 -0.0262  0.1877  1129.0512  0.170095 -440.288797 -440.279375 -440.278431 -440.323012  34.893 -1877.596662 -1889.459092 -1900.720996 -1742.562373
104378  gdb_104379                 COC1(C)COCC1=O       2.48264    1.486900    1.207110   1.1359   71.47 -0.2279 -0.0316  0.1963  1108.5084  0.157287 -460.167727 -460.158451 -460.157506 -460.201748  33.965 -1813.895086 -1824.960579 -1835.628860 -1685.476624
104379  gdb_104380                 COC1(C)OCCC1=O       2.22683    1.602160    1.282280   2.4196   71.37 -0.2419 -0.0251  0.2168  1091.6944  0.157025 -460.184235 -460.174781 -460.173837 -460.218642  34.169 -1824.254004 -1835.207801 -1845.876709 -1696.077761
104380  gdb_104381                 NC1(CO)CCOC1=O       2.58973    1.510970    1.205630   3.5745   67.40 -0.2439 -0.0021  0.2418  1069.4027  0.149192 -476.259372 -476.250893 -476.249949 -476.292254  32.227 -1722.798977 -1733.475415 -1743.551327 -1600.043156
104381  gdb_104382                 OCC1(O)CCCC1=O       2.19359    1.503240    1.309530   2.9228   70.61 -0.2528 -0.0312  0.2216  1088.1265  0.159009 -460.192506 -460.183646 -460.182701 -460.226014  33.697 -1829.444131 -1840.770669 -1851.438949 -1700.703757
104382  gdb_104383                 OCC1(O)CCNC1=O       2.62413    1.525810    1.200060   3.9200   68.01 -0.2399  0.0169  0.2569  1067.8605  0.149305 -476.268847 -476.260467 -476.259522 -476.301607  32.207 -1728.744624 -1739.483186 -1749.558470 -1605.912248
104383  gdb_104384                 OCC1(O)CCOC1=N       2.64007    1.528360    1.201150   2.8105   68.73 -0.2593  0.0111  0.2704  1065.3457  0.148952 -476.243735 -476.235475 -476.234530 -476.276380  31.881 -1712.986618 -1723.800481 -1733.875765 -1590.082078
104384  gdb_104385                 OCC1(O)CCOC1=O       2.65685    1.536380    1.210760   3.4242   63.76 -0.2587 -0.0046  0.2541  1046.0921  0.136685 -496.142499 -496.134306 -496.133362 -496.175171  31.083 -1661.731056 -1671.698409 -1681.181325 -1545.581022
104385  gdb_104386                 OCC1(O)CNCC1=O       2.64352    1.488920    1.182170   1.2621   67.08 -0.2265 -0.0379  0.1886  1077.1979  0.148406 -476.231110 -476.222601 -476.221656 -476.264066  32.524 -1705.064317 -1715.721930 -1725.797215 -1582.354932
104386  gdb_104387                 OCC1(O)COCC1=O       2.24691    1.530200    1.323630   2.4291   64.11 -0.2412 -0.0305  0.2107  1043.3732  0.133797 -496.101971 -496.092772 -496.091828 -496.136164  33.139 -1636.299371 -1645.635450 -1655.118366 -1521.103779
104387  gdb_104388                  CC1(CO)CCCC1O       2.21951    1.350990    1.066260   2.0031   79.88 -0.2506  0.0588  0.3094  1249.3511  0.205588 -425.436097 -425.426003 -425.425059 -425.470731  38.275 -2118.290289 -2132.397319 -2145.438211 -1963.770590
104388  gdb_104389                  CC1(CO)COCC1O       2.40449    1.336310    1.138920   1.1283   73.21 -0.2486  0.0575  0.3061  1176.0508  0.182290 -461.355365 -461.345888 -461.344944 -461.389393  35.991 -1931.296999 -1944.013469 -1955.868369 -1789.511968
104389  gdb_104390                  CC1(CO)OCCC1O       2.40314    1.410070    1.184530   3.6178   74.05 -0.2453  0.0600  0.3053  1149.9587  0.181842 -461.365668 -461.356191 -461.355247 -461.399638  36.142 -1937.762225 -1950.478695 -1962.333595 -1795.940798
104390  gdb_104391                  CC1CCCC1(C)CO       2.11922    1.364230    1.065760   1.3561   87.90 -0.2625  0.0713  0.3338  1296.6889  0.229078 -389.509859 -389.499717 -389.498772 -389.544663  39.266 -2300.909841 -2316.764483 -2330.990740 -2133.381880
104391  gdb_104392                  CC1CCCC1(O)CO       2.30874    1.387090    1.133810   2.2892   80.20 -0.2492  0.0613  0.3106  1214.7572  0.205692 -425.440744 -425.430751 -425.429807 -425.475862  37.949 -2121.206323 -2135.376731 -2148.417624 -1966.990339
104392  gdb_104393                  CC1CCOC1(C)CO       2.20977    1.419690    1.110010   2.6801   80.86 -0.2435  0.0744  0.3179  1229.7599  0.205454 -425.441083 -425.431324 -425.430379 -425.475547  37.396 -2121.419049 -2135.736294 -2148.776559 -1966.792674
104393  gdb_104394                  CC1COCC1(C)CO       2.18774    1.399230    1.093970   1.0675   80.33 -0.2516  0.0599  0.3115  1237.6415  0.205534 -425.429965 -425.420060 -425.419116 -425.464546  37.587 -2114.442404 -2128.668033 -2141.708925 -1959.889447
104394  gdb_104395                  CC1COCC1(O)CO       2.26948    1.423770    1.095130   2.5969   73.86 -0.2439  0.0574  0.3013  1194.7118  0.182076 -461.362390 -461.352842 -461.351898 -461.396740  36.091 -1935.705250 -1948.377167 -1960.232067 -1794.122277
104395  gdb_104396                  CC1OCCC1(C)CO       2.30915    1.398590    1.139490   1.1141   80.50 -0.2388  0.0678  0.3066  1209.7475  0.204901 -425.434007 -425.423850 -425.422906 -425.469147  37.903 -2116.978795 -2131.046292 -2144.087184 -1962.776616
104396  gdb_104397                  CC1OCCC1(O)CO       2.44063    1.384070    1.149940   2.2173   73.51 -0.2422  0.0581  0.3003  1168.2125  0.181666 -461.364623 -461.354898 -461.353954 -461.399029  36.428 -1937.106478 -1949.667325 -1961.522225 -1795.558645
104397  gdb_104398                  CC1OCOC1(C)CO       2.44722    1.424220    1.184050   1.8852   73.45 -0.2521  0.0737  0.3258  1151.7626  0.181522 -461.367170 -461.357629 -461.356684 -461.401276  35.842 -1938.704743 -1951.381053 -1963.235325 -1796.968658
104398  gdb_104399                  CCC1(C)CCCC1C       1.88666    1.419380    1.162090   0.0504   94.52 -0.2872  0.0736  0.3608  1316.9877  0.252533 -353.585837 -353.575325 -353.574380 -353.620812  40.710 -2484.919952 -2502.320149 -2517.732398 -2304.384358
104399  gdb_104400                  CCC1(C)CCCC1O       2.33073    1.304270    1.136740   1.3487   87.58 -0.2598  0.0694  0.3291  1274.7438  0.228971 -389.512491 -389.502196 -389.501252 -389.547376  39.447 -2302.561444 -2318.320078 -2332.546962 -2135.084312
104400  gdb_104401                  CCC1(C)CCOC1C       2.34369    1.303030    1.118570   1.5142   87.47 -0.2382  0.0738  0.3121  1282.2834  0.228667 -389.509607 -389.499399 -389.498455 -389.544366  39.006 -2300.751708 -2316.564935 -2330.791819 -2133.195510
104401  gdb_104402                  CCC1(C)COCC1C       1.95497    1.426030    1.181180   1.6456   87.65 -0.2387  0.0737  0.3124  1267.9591  0.228651 -389.506269 -389.495962 -389.495018 -389.541049  39.050 -2298.657083 -2314.408187 -2328.635071 -2131.114063
104402  gdb_104403                  CCC1(C)COCC1O       2.34452    1.346530    1.148850   1.5906   80.77 -0.2429  0.0706  0.3135  1224.4767  0.205000 -425.431727 -425.421661 -425.420717 -425.466371  37.811 -2115.548075 -2129.672675 -2142.713567 -1961.034651
104403  gdb_104404                  CCC1(C)OCCC1C       1.97088    1.450370    1.195460   1.5086   88.11 -0.2364  0.0775  0.3138  1262.1934  0.228182 -389.515321 -389.504939 -389.503995 -389.550553  39.305 -2304.337295 -2320.041335 -2334.268219 -2137.077908
104404  gdb_104405                  CCC1(C)OCCC1O       1.99792    1.491040    1.239270   2.1140   80.79 -0.2427  0.0686  0.3112  1197.7289  0.204769 -425.439031 -425.428830 -425.427886 -425.473904  38.123 -2120.131400 -2134.171287 -2147.212179 -1965.761676
104405  gdb_104406                  CCC1(C)OCOC1C       2.38823    1.371800    1.171480   1.1745   80.84 -0.2440  0.0796  0.3236  1217.4654  0.204556 -425.441614 -425.431621 -425.430677 -425.476186  37.535 -2121.752256 -2135.922664 -2148.963556 -1967.193652
104406  gdb_104407                  CCC1(O)CCCC1C       1.95679    1.438560    1.157500   1.3074   87.52 -0.2559  0.0700  0.3259  1274.1245  0.228767 -389.516232 -389.505881 -389.504936 -389.551125  39.656 -2304.908955 -2320.632448 -2334.858705 -2137.436844
104407  gdb_104408                  CCC1(O)CCCC1O       2.42890    1.324730    1.149980   0.7117   80.65 -0.2592  0.0688  0.3280  1227.0277  0.204943 -425.444558 -425.434327 -425.433383 -425.479856  38.510 -2123.599643 -2137.620704 -2150.661596 -1969.496610
104408  gdb_104409                  CCC1(O)CCOC1C       2.34620    1.356180    1.105150   2.5305   81.14 -0.2400  0.0645  0.3045  1244.5995  0.204847 -425.440294 -425.430378 -425.429434 -425.474905  37.883 -2120.923944 -2135.142671 -2148.183563 -1966.389813
104409  gdb_104410                  CCC1(O)COCC1C       2.40556    1.316930    1.149410   1.6952   80.57 -0.2409  0.0644  0.3053  1231.7347  0.204952 -425.435602 -425.425600 -425.424656 -425.470103  37.817 -2117.979672 -2132.144433 -2145.185325 -1963.376515
104410  gdb_104411                  CCC1(O)COCC1O       2.41778    1.392510    1.146870   1.7286   73.78 -0.2511  0.0675  0.3186  1177.9587  0.181478 -461.362875 -461.353203 -461.352259 -461.397107  36.488 -1936.009592 -1948.603698 -1960.458598 -1794.352573
104411  gdb_104412                  COC1(C)CCCC1C       2.28053    1.379930    1.170460   1.0674   87.70 -0.2435  0.0724  0.3158  1250.8437  0.228514 -389.503811 -389.493457 -389.492513 -389.539224  39.105 -2297.114666 -2312.836277 -2327.063161 -2129.968859
104412  gdb_104413                  COC1(C)CCCC1O       1.99787    1.521370    1.256430   2.3694   80.89 -0.2477  0.0765  0.3242  1185.7331  0.205282 -425.436304 -425.426375 -425.425431 -425.471507  37.625 -2118.420183 -2132.630752 -2145.671644 -1964.257537
104413  gdb_104414                  COC1(C)CCOC1C       2.39511    1.381910    1.198000   1.9330   80.83 -0.2431  0.0773  0.3204  1198.9697  0.204308 -425.428216 -425.418051 -425.417107 -425.463326  37.654 -2113.344890 -2127.407367 -2140.448259 -1959.123886
104414  gdb_104415                  COC1(C)COCC1C       1.97737    1.542340    1.261210   1.9644   81.32 -0.2370  0.0723  0.3094  1186.6474  0.204363 -425.426153 -425.415996 -425.415051 -425.460886  37.633 -2112.050339 -2126.117836 -2139.158101 -1957.592764
104415  gdb_104416                  COC1(C)COCC1O       2.04459    1.542220    1.280470   2.5926   74.06 -0.2430  0.0712  0.3143  1135.4237  0.181394 -461.352874 -461.343210 -461.342266 -461.387324  35.942 -1929.733875 -1942.333000 -1954.187900 -1788.213652
104416  gdb_104417                  COC1(C)OCCC1C       1.98168    1.592190    1.300570   0.4832   81.31 -0.2497  0.0828  0.3326  1171.4152  0.204516 -425.444440 -425.434321 -425.433377 -425.479092  37.643 -2123.525597 -2137.616939 -2150.657831 -1969.017193
104417  gdb_104418                  COC1(C)OCCC1O       2.01651    1.609700    1.328720   1.3399   74.03 -0.2510  0.0842  0.3352  1118.3816  0.181279 -461.371406 -461.361651 -461.360707 -461.405946  36.122 -1941.362871 -1953.904894 -1965.759794 -1799.899125
104418  gdb_104419                  OCC1(O)CCCC1O       2.47751    1.361710    1.153820   1.3657   73.66 -0.2537  0.0648  0.3186  1166.3429  0.182048 -461.368899 -461.359135 -461.358191 -461.403538  36.803 -1939.789706 -1952.326081 -1964.180981 -1798.388083
104419  gdb_104420                  OCC1(O)COCC1O       2.55371    1.368490    1.185870   2.6077   66.96 -0.2383  0.0570  0.2954  1115.2430  0.157905 -497.285563 -497.276003 -497.275059 -497.319843  35.180 -1751.162383 -1762.049037 -1772.717945 -1622.650423
104420  gdb_104421                 CC1(CO)CCCC=C1       2.87238    1.174680    1.046810   1.4312   87.44 -0.2333  0.0338  0.2671  1279.6321  0.206561 -388.308880 -388.299460 -388.298516 -388.342471  36.735 -2175.136329 -2189.666928 -2202.707820 -2020.218162
104421  gdb_104422                 CC1(CO)CCOC=N1       3.00970    1.253660    1.113100   2.8687   75.82 -0.2497  0.0179  0.2676  1166.4171  0.172150 -440.302429 -440.293770 -440.292825 -440.335459  33.396 -1886.150864 -1898.492084 -1909.753360 -1750.372977
104422  gdb_104423                 CC1(CO)COCC=C1       3.02658    1.198020    1.074590   2.0330   80.50 -0.2410  0.0253  0.2663  1217.3846  0.182384 -424.225213 -424.215997 -424.215053 -424.258713  35.203 -1986.301301 -1999.182178 -2011.037078 -1844.440969
104423  gdb_104424                 CC1(CO)OCCC=C1       2.79497    1.253200    1.161830   2.4750   80.49 -0.2437  0.0159  0.2597  1187.1172  0.182804 -424.234960 -424.226009 -424.225065 -424.268165  34.957 -1992.417631 -2005.464798 -2017.319698 -1850.372184
104424  gdb_104425                 CCC1(C)CCCC=C1       2.82905    1.145500    1.028430   0.2228   94.68 -0.2351  0.0315  0.2666  1349.4770  0.229942 -352.384879 -352.375232 -352.374288 -352.418779  38.036 -2359.159619 -2375.325505 -2389.552389 -2191.320414
104425  gdb_104426                 CCC1(C)CCOC=N1       3.01586    1.206540    1.087360   1.9067   83.11 -0.2434  0.0298  0.2732  1240.3790  0.194748 -404.375123 -404.365890 -404.364946 -404.408755  35.414 -2068.100237 -2081.858999 -2094.306895 -1919.585172
104426  gdb_104427                 CCC1(C)COCC=C1       2.99630    1.167440    1.055540   1.1989   87.61 -0.2421  0.0232  0.2653  1285.9377  0.205834 -388.302433 -388.293007 -388.292063 -388.336154  36.496 -2171.090779 -2185.617612 -2198.658504 -2016.254188
104427  gdb_104428                 CCC1(C)OCCC=C1       2.77401    1.220620    1.139890   1.0288   87.92 -0.2414  0.0244  0.2658  1254.5126  0.205671 -388.308962 -388.299530 -388.298586 -388.342695  36.704 -2175.187785 -2189.710853 -2202.751745 -2020.358724
104428  gdb_104429                 CCC1(O)CCCC=C1       2.97881    1.168840    1.039790   1.6160   87.61 -0.2463  0.0159  0.2622  1297.3129  0.206338 -388.316322 -388.306873 -388.305929 -388.350097  36.930 -2179.806251 -2194.318652 -2207.359544 -2025.003546
104429  gdb_104430                 CCC1(O)COCC=C1       3.16703    1.193830    1.067310   1.7561   80.39 -0.2418  0.0114  0.2532  1234.4700  0.182492 -424.233255 -424.224173 -424.223229 -424.266734  35.103 -1991.347728 -2004.312692 -2016.167592 -1849.474218
104430  gdb_104431                 COC1(C)CCCC=C1       2.90516    1.199560    1.077260   0.9705   88.09 -0.2391  0.0234  0.2625  1273.7865  0.205729 -388.301725 -388.292235 -388.291291 -388.335796  36.588 -2170.646502 -2185.133175 -2198.174067 -2016.029540
104431  gdb_104432                 COC1(C)COCC=C1       3.07576    1.224440    1.107210   1.5327   80.96 -0.2445  0.0166  0.2611  1210.8239  0.181733 -424.218171 -424.208962 -424.208018 -424.251801  35.017 -1981.882382 -1994.767652 -2006.622552 -1840.103627
104432  gdb_104433                 COC1(C)OCCC=C1       2.87468    1.277790    1.191570   1.3554   80.90 -0.2475  0.0181  0.2656  1182.7217  0.181598 -424.228656 -424.219386 -424.218441 -424.262535  35.140 -1988.461814 -2001.308806 -2013.163079 -1846.839308
104433  gdb_104434                 OCC1(O)CCCC=C1       3.05973    1.196290    1.053930   2.1277   80.39 -0.2358  0.0266  0.2623  1230.6127  0.183115 -424.240155 -424.231076 -424.230132 -424.273493  35.369 -1995.677540 -2008.644386 -2020.499286 -1853.715552
104434  gdb_104435                 OCC1(O)COCC=C1       3.21666    1.213980    1.081010   1.9485   73.02 -0.2492  0.0066  0.2557  1169.9415  0.159413 -460.158483 -460.149815 -460.148871 -460.191489  33.473 -1808.094392 -1819.541412 -1830.210320 -1679.039009
104435  gdb_104436                  CC1(CCCCC1)CO       2.78161    1.136120    1.023280   1.2733   88.01 -0.2623  0.0731  0.3354  1328.3132  0.230401 -389.515850 -389.506227 -389.505283 -389.549461  38.167 -2304.669247 -2320.849567 -2335.076451 -2136.392669
104436  gdb_104437                  CC1(CO)CCCCO1       2.81206    1.217000    1.091140   2.5221   81.08 -0.2513  0.0751  0.3263  1244.5056  0.206826 -425.442620 -425.433454 -425.432510 -425.475843  36.339 -2122.383530 -2137.072888 -2150.113780 -1966.978416
104437  gdb_104438                  CC1(CO)CCCOC1       2.85971    1.176220    1.061440   2.5407   81.21 -0.2402  0.0701  0.3103  1260.8525  0.206502 -425.434666 -425.425265 -425.424321 -425.468178  36.547 -2117.392324 -2131.934217 -2144.975109 -1962.168560
104438  gdb_104439                  CC1(CCOCC1)CO       2.91101    1.138180    1.037910   2.0078   81.11 -0.2416  0.0704  0.3120  1274.6133  0.206596 -425.433141 -425.423787 -425.422843 -425.466585  36.521 -2116.435372 -2131.006759 -2144.047651 -1961.168938
104439  gdb_104440                  CC1(CO)CCOCO1       2.94162    1.219880    1.107800   1.7809   73.85 -0.2591  0.0752  0.3344  1192.8421  0.183193 -461.365169 -461.356306 -461.355362 -461.398214  34.574 -1937.449098 -1950.550858 -1962.405758 -1795.047225
104440  gdb_104441                  CC1(CO)COCCO1       2.93416    1.238920    1.118180   1.6377   74.26 -0.2417  0.0736  0.3153  1185.5332  0.182805 -461.357879 -461.348905 -461.347961 -461.391067  34.778 -1932.874557 -1945.906664 -1957.761564 -1790.562419
104441  gdb_104442                  CC1(COCOC1)CO       2.97543    1.187050    1.082160   1.3375   73.52 -0.2589  0.0614  0.3203  1206.4574  0.183070 -461.358303 -461.349266 -461.348322 -461.391635  34.653 -1933.140621 -1946.133195 -1957.988095 -1790.918844
104442  gdb_104443                  CC1(OCCCO1)CO       2.37870    1.380490    1.308050   3.3194   74.18 -0.2544  0.0772  0.3316  1134.4374  0.182452 -461.366852 -461.357819 -461.356875 -461.400095  35.017 -1938.505195 -1951.500279 -1963.355179 -1796.227570
104443  gdb_104444                  CCC1(CCCCC1)C       2.73933    1.110960    1.005980   0.0584   95.09 -0.2822  0.0756  0.3578  1398.3151  0.253992 -353.592034 -353.582238 -353.581294 -353.625859  39.363 -2488.808626 -2506.658119 -2522.070995 -2307.551396
104444  gdb_104445                  CCC1(C)CCCCO1       2.81021    1.182820    1.070350   1.1868   88.48 -0.2399  0.0779  0.3178  1314.4691  0.229754 -389.516710 -389.507096 -389.506151 -389.550395  38.056 -2305.208905 -2321.394872 -2335.621128 -2136.978762
104445  gdb_104446                  CCC1(C)CCCOC1       2.81758    1.147030    1.041010   1.2862   88.22 -0.2410  0.0769  0.3178  1331.4563  0.230065 -389.510856 -389.501255 -389.500310 -389.544668  37.777 -2301.535467 -2317.729592 -2331.955848 -2133.385018
104446  gdb_104447                  CCC1(CCOCC1)C       2.86531    1.113370    1.020280   1.3284   88.14 -0.2417  0.0749  0.3167  1344.0535  0.230219 -389.509403 -389.499888 -389.498944 -389.543028  37.702 -2300.623697 -2316.871787 -2331.098671 -2132.355903
104447  gdb_104448                  CCC1(C)CCOCO1       2.93825    1.187290    1.087470   1.7964   81.14 -0.2573  0.0766  0.3339  1261.3163  0.206175 -425.439857 -425.430568 -425.429624 -425.473323  36.248 -2120.649723 -2135.261897 -2148.302789 -1965.397094
104448  gdb_104449                  CCC1(C)COCCO1       2.93097    1.207960    1.099240   0.1336   81.60 -0.2316  0.0817  0.3133  1252.4399  0.205759 -425.433889 -425.424487 -425.423543 -425.467496  36.464 -2116.904749 -2131.446015 -2144.486907 -1961.740599
104449  gdb_104450                  CCC1(COCOC1)C       2.94186    1.172060    1.070180   1.8196   80.78 -0.2543  0.0754  0.3297  1268.4611  0.206520 -425.435578 -425.426294 -425.425350 -425.469154  35.941 -2117.964612 -2132.579924 -2145.620816 -1962.781009
104450  gdb_104451                  CCC1(OCCCO1)C       2.33744    1.362320    1.296730   1.6371   81.36 -0.2528  0.0839  0.3367  1187.6378  0.205617 -425.445066 -425.435646 -425.434702 -425.478710  36.595 -2123.918417 -2138.448388 -2151.489280 -1968.777485
104451  gdb_104452                  CCC1(CCCCC1)O       2.89305    1.141500    1.018930   1.2789   88.22 -0.2569  0.0654  0.3223  1343.6239  0.229997 -389.525302 -389.515627 -389.514683 -389.559119  38.405 -2310.600462 -2326.748151 -2340.975035 -2142.453150
104452  gdb_104453                  CCC1(O)CCCOC1       2.99280    1.188350    1.058870   1.6979   81.17 -0.2447  0.0757  0.3204  1271.0310  0.206661 -425.444386 -425.435161 -425.434216 -425.477832  36.368 -2123.491711 -2138.144046 -2151.184311 -1968.226532
104453  gdb_104454                  CCC1(CCOCC1)O       3.03591    1.143260    1.032860   1.9682   81.25 -0.2392  0.0620  0.3012  1289.8154  0.206257 -425.442389 -425.433014 -425.432070 -425.475983  36.723 -2122.238576 -2136.796784 -2149.837676 -1967.066267
104454  gdb_104455                  CCC1(COCOC1)O       3.12154    1.206980    1.083440   1.8895   73.80 -0.2469  0.0771  0.3239  1214.3762  0.182889 -461.367910 -461.358884 -461.357940 -461.401270  34.751 -1939.169100 -1952.168576 -1964.023476 -1796.964893
104455  gdb_104456                  CC1(CCCCC1)OC       2.31715    1.325600    1.208640   0.9756   88.31 -0.2449  0.0779  0.3228  1247.6816  0.229494 -389.513664 -389.503881 -389.502937 -389.547975  38.066 -2303.297512 -2319.377430 -2333.604315 -2135.460190
104456  gdb_104457                  COC1(C)CCCCO1       2.44022    1.382930    1.264680   0.1871   81.41 -0.2525  0.0882  0.3406  1179.8433  0.205923 -425.445256 -425.435856 -425.434912 -425.478789  36.435 -2124.037644 -2138.580165 -2151.621057 -1968.827058
104457  gdb_104458                  COC1(C)CCCOC1       2.28576    1.432660    1.273630   1.1216   81.56 -0.2380  0.0789  0.3169  1172.0336  0.205957 -425.429786 -425.420425 -425.419481 -425.463300  36.275 -2114.330080 -2128.897074 -2141.937966 -1959.107571
104458  gdb_104459                  CC1(CCOCC1)OC       2.44342    1.320290    1.213880   1.8752   81.39 -0.2384  0.0776  0.3160  1200.1440  0.205715 -425.430509 -425.421006 -425.420062 -425.464639  36.428 -2114.783769 -2129.261656 -2142.302548 -1959.947805
104459  gdb_104460                  COC1(C)COCCO1       2.54444    1.401330    1.280560   1.2123   74.67 -0.2386  0.0895  0.3281  1131.6955  0.181925 -461.358216 -461.349039 -461.348095 -461.391668  34.823 -1933.086028 -1945.990750 -1957.845650 -1790.939551
104460  gdb_104461                  CC1(COCOC1)OC       3.03538    1.221880    1.119080   1.4580   74.18 -0.2454  0.0804  0.3258  1195.5958  0.182213 -461.351810 -461.342608 -461.341664 -461.385621  34.599 -1929.066205 -1941.955240 -1953.810140 -1787.145004
104461  gdb_104462                C1CCC(CC1)(CO)O       2.96631    1.169290    1.037460   2.1695   81.15 -0.2515  0.0622  0.3137  1272.3759  0.207014 -425.450532 -425.441273 -425.440328 -425.483852  36.741 -2127.348381 -2141.979381 -2155.019646 -1972.004136
104462  gdb_104463                  OCC1(O)CCCOC1       3.02953    1.204360    1.068010   3.0953   74.40 -0.2341  0.0587  0.2928  1212.8415  0.183014 -461.365282 -461.356224 -461.355280 -461.398537  35.171 -1937.520006 -1950.499402 -1962.354302 -1795.249911
104463  gdb_104464                  C1COCCC1(CO)O       3.12245    1.169440    1.050740   3.0850   74.20 -0.2377  0.0583  0.2959  1219.4556  0.183236 -461.367526 -461.358554 -461.357610 -461.400658  35.080 -1938.928136 -1951.961498 -1963.816398 -1796.580857
104464  gdb_104465                C1C(COCO1)(CO)O       3.18665    1.226480    1.099250   1.5718   66.47 -0.2578  0.0710  0.3288  1149.0133  0.159971 -497.292123 -497.283599 -497.282654 -497.324940  32.952 -1755.278842 -1766.815595 -1777.483876 -1625.848836
104465  gdb_104466               CC1C(C)C1(CO)C=O       2.13753    1.267470    1.110140   3.4417   80.70 -0.2531 -0.0245  0.2286  1251.8462  0.180367 -424.230017 -424.219726 -424.218781 -424.265148  37.376 -1989.315854 -2001.522159 -2013.376432 -1848.478989
104466  gdb_104467               CC1C(O)C1(CO)C=O       1.73218    1.568790    1.148330   3.5455   72.75 -0.2480 -0.0235  0.2245  1180.4737  0.156416 -460.152340 -460.142197 -460.141252 -460.187320  36.375 -1804.239605 -1814.761048 -1825.429329 -1676.422924
104467  gdb_104468               CC1N(C)C1(CO)C=O       2.23450    1.283710    1.132270   3.2516   77.00 -0.2353 -0.0325  0.2028  1216.0585  0.168302 -440.259636 -440.249455 -440.248511 -440.294666  36.719 -1859.297872 -1870.684023 -1881.945927 -1724.775002
104468  gdb_104469               CCC1(C=O)C(C)C1C       1.99961    1.284660    1.083900   3.2143   87.61 -0.2424 -0.0114  0.2310  1309.3759  0.203282 -388.304833 -388.294115 -388.293171 -388.340102  39.254 -2172.596800 -2186.312892 -2199.353784 -2018.731594
104469  gdb_104470               CCC1(C=O)C(C)C1O       2.06844    1.325160    1.096530   4.0577   80.46 -0.2449 -0.0158  0.2291  1248.9021  0.179613 -424.227439 -424.216995 -424.216051 -424.262491  37.981 -1987.698136 -1999.808432 -2011.663332 -1846.811698
104470  gdb_104471               CCC1(C=O)C(C)N1C       2.06976    1.308670    1.104770   3.2777   84.05 -0.2277 -0.0189  0.2088  1273.1685  0.191091 -404.335491 -404.324865 -404.323920 -404.370674  38.616 -2043.230800 -2056.115442 -2068.562711 -1895.689001
104471  gdb_104472               CCC1(C=O)C(O)C1O       1.73872    1.576610    1.142550   2.6077   73.11 -0.2398 -0.0219  0.2179  1182.6407  0.156184 -460.151681 -460.141725 -460.140781 -460.186258  36.342 -1803.826076 -1814.464864 -1825.133772 -1675.756509
104472  gdb_104473               CNC1(C=O)C(O)C1O       1.83493    1.561080    1.178980   3.3584   69.92 -0.2140 -0.0205  0.1935  1142.9235  0.144716 -476.189153 -476.179195 -476.178251 -476.223597  36.047 -1678.735922 -1688.484274 -1698.560186 -1556.960271
104473  gdb_104474               COC1(C=O)C(C)C1C       2.16081    1.317680    1.152340   2.9603   81.34 -0.2354 -0.0179  0.2175  1229.9148  0.179127 -424.218600 -424.208074 -424.207130 -424.253741  37.700 -1982.151584 -1994.210424 -2006.065324 -1841.320994
104474  gdb_104475               COC1(C=O)C(C)C1O       2.23473    1.349180    1.155970   1.6679   74.34 -0.2354 -0.0245  0.2109  1175.8439  0.155573 -460.140444 -460.130260 -460.129316 -460.175428  36.294 -1796.774758 -1807.270473 -1817.939381 -1668.960587
104475  gdb_104476               COC1(C=O)C(O)C1O       2.35165    1.360860    1.189310   1.4568   66.78 -0.2387 -0.0292  0.2095  1111.2152  0.132605 -496.064437 -496.054964 -496.054019 -496.098432  34.289 -1612.746448 -1621.910590 -1631.392878 -1497.426609
104476  gdb_104477               OCC1(C=O)C(O)C1O       1.83246    1.575610    1.158600   3.6115   65.65 -0.2476 -0.0265  0.2211  1122.1152  0.133421 -496.074910 -496.065467 -496.064522 -496.109086  34.398 -1619.318350 -1628.501317 -1637.983605 -1504.112090
104477  gdb_104478               CCC1(C=O)C2CC1C2       2.43854    1.539730    1.134990   2.7032   83.20 -0.2421 -0.0250  0.2171  1154.0058  0.182507 -387.043490 -387.034748 -387.033804 -387.077515  33.377 -2008.944336 -2022.123280 -2033.978180 -1867.669469
104478  gdb_104479               CCC1(C=O)C2CC1O2       2.48070    1.554890    1.136990   2.8420   75.53 -0.2348 -0.0287  0.2061  1116.2654  0.157725 -422.960703 -422.952143 -422.951199 -422.994077  32.401 -1820.661515 -1832.176933 -1842.845841 -1692.093079
104479  gdb_104480               CCC1(C=O)C2CN1C2       2.22403    1.704850    1.190070   2.0441   79.25 -0.2396 -0.0312  0.2084  1110.7804  0.170243 -403.068415 -403.059734 -403.058790 -403.102183  32.722 -1875.980826 -1888.308868 -1899.570772 -1740.922064
104480  gdb_104481               CNC1(C=O)C2CC1N2       2.16919    1.817840    1.195430   3.1119   76.36 -0.2215 -0.0376  0.1839  1080.2950  0.158897 -419.119685 -419.110970 -419.110026 -419.153610  32.381 -1759.549041 -1770.966567 -1781.635475 -1630.966172
104481  gdb_104482               CNC1(C=O)C2CC1O2       2.50942    1.633160    1.176540   1.9520   72.36 -0.2251 -0.0335  0.1917  1070.2009  0.146456 -439.002129 -438.993689 -438.992745 -439.035290  31.673 -1698.052532 -1708.754070 -1718.829982 -1575.727810
104482  gdb_104483               COC1(C=O)C2CC1C2       2.15088    1.890710    1.222410   1.7667   76.07 -0.2424 -0.0336  0.2089  1065.6941  0.158062 -422.965378 -422.956853 -422.955909 -422.998728  31.923 -1823.595120 -1835.132500 -1845.801408 -1695.011623
104483  gdb_104484               COC1(C=O)C2CC1N2       2.13259    1.926050    1.212720   2.6060   72.62 -0.2298 -0.0457  0.1841  1049.9412  0.146576 -439.000047 -438.991625 -438.990681 -439.033279  31.304 -1696.746058 -1707.458892 -1717.534804 -1574.465889
104484  gdb_104485               COC1(C=O)C2CC1O2       2.68907    1.610320    1.182920   2.5806   69.11 -0.2311 -0.0347  0.1964  1048.5165  0.133421 -458.877947 -458.869533 -458.868589 -458.911174  30.973 -1632.398148 -1642.227449 -1651.710365 -1516.852405
104485  gdb_104486               OCC1(C=O)C2CC1C2       2.69519    1.518530    1.158350   3.1952   76.15 -0.2489 -0.0397  0.2091  1093.5854  0.159790 -422.968619 -422.960506 -422.959561 -423.001670  31.354 -1825.628876 -1837.424791 -1848.093071 -1696.857755
104486  gdb_104487               OCC1(C=O)C2CC1O2       2.78051    1.503380    1.143840   2.4645   68.65 -0.2457 -0.0426  0.2031  1065.6252  0.135007 -458.884734 -458.876750 -458.875806 -458.917417  30.449 -1636.657051 -1646.756181 -1656.239097 -1520.769944
104487  gdb_104488               OCC1(C=O)C2CN1C2       2.05565    1.932870    1.215740   2.6191   72.32 -0.2492 -0.0374  0.2118  1045.8353  0.147564 -438.990141 -438.981987 -438.981042 -439.023094  30.949 -1690.529954 -1701.410960 -1711.486244 -1568.074710
104488  gdb_104489               CCC1(C=O)C2CCC12       2.58775    1.372500    1.081400   3.1986   83.63 -0.2465 -0.0154  0.2311  1199.7717  0.182037 -387.078334 -387.069393 -387.068449 -387.111815  34.114 -2030.809259 -2043.863329 -2055.718229 -1889.193028
104489  gdb_104490               CCC1(C=O)C2CCN12       2.61832    1.414170    1.105550   3.3290   79.62 -0.2410 -0.0239  0.2171  1164.8111  0.170166 -403.114324 -403.105463 -403.104519 -403.147751  33.435 -1904.789137 -1917.004227 -1928.266131 -1769.516394
104490  gdb_104491               CCC1(C=O)C2COC12       2.02832    1.711690    1.118300   2.1476   76.47 -0.2422 -0.0268  0.2154  1139.2337  0.157446 -422.992063 -422.983158 -422.982213 -423.026035  32.766 -1840.340197 -1851.639124 -1862.307405 -1712.147011
104491  gdb_104492               CNC1(C=O)C2COC12       2.74208    1.456870    1.137160   2.0650   73.89 -0.2284 -0.0273  0.2011  1100.3100  0.146603 -439.030497 -439.021864 -439.020920 -439.063835  31.906 -1715.853707 -1726.434136 -1736.510048 -1593.640054
104492  gdb_104493               COC1(C=O)C2CCC12       2.84642    1.419220    1.141870   3.0845   77.16 -0.2391 -0.0212  0.2179  1122.9037  0.157958 -422.993119 -422.984387 -422.983443 -423.026357  32.558 -1841.002847 -1852.410333 -1863.079241 -1712.349069
104493  gdb_104494               COC1(C=O)C2COC12       2.29753    1.701890    1.183530   1.5492   69.73 -0.2370 -0.0318  0.2052  1060.9492  0.133544 -458.906772 -458.898194 -458.897250 -458.940064  31.139 -1650.486094 -1660.212484 -1669.695400 -1534.981140
104494  gdb_104495               OCC1(C=O)C2CCC12       2.83567    1.339110    1.088750   3.5571   76.82 -0.2535 -0.0287  0.2248  1153.4745  0.159373 -423.002151 -422.993749 -422.992805 -423.035145  32.160 -1846.670508 -1858.285072 -1868.953980 -1717.863618
104495  gdb_104496               OCC1(C=O)C2CCN12       2.86514    1.386110    1.116960   3.5230   72.77 -0.2505 -0.0365  0.2139  1116.0868  0.147322 -439.036819 -439.028425 -439.027481 -439.070017  31.565 -1719.820819 -1730.551223 -1740.627135 -1597.519315
104496  gdb_104497               OCC1(C=O)C2COC12       2.95607    1.345160    1.086790   3.9857   70.10 -0.2548 -0.0386  0.2162  1112.8378  0.135121 -458.914785 -458.906596 -458.905652 -458.947649  30.658 -1655.514324 -1665.484815 -1674.967731 -1539.740796
104497  gdb_104498                 CC1CC1(CO)CC#C       2.63368    1.098060    0.908940   0.9405   84.53 -0.2575  0.0478  0.3052  1365.1658  0.179971 -387.040846 -387.030544 -387.029600 -387.075964  38.450 -2007.285202 -2019.485232 -2031.340132 -1866.696203
104498  gdb_104499                 CC1CC1(CO)CC#N       2.76403    1.121560    0.929720   4.3518   79.65 -0.2667  0.0201  0.2868  1317.8555  0.169634 -403.150062 -403.140139 -403.139195 -403.185006  36.269 -1927.215053 -1938.763729 -1950.025633 -1792.894242
104499  gdb_104500                 CC1NC1(CO)CC#C       2.57646    1.170870    0.941560   2.0268   81.04 -0.2425  0.0436  0.2861  1317.1080  0.168354 -403.085692 -403.075368 -403.074424 -403.121374  37.659 -1886.822299 -1898.119344 -1909.381248 -1752.964589
104500  gdb_104501                 CC1NC1(CO)CC#N       2.66810    1.162630    0.942830   4.6150   76.09 -0.2587  0.0257  0.2844  1290.7104  0.158121 -419.194288 -419.184384 -419.183439 -419.229592  35.522 -1806.363095 -1817.034513 -1827.702794 -1678.645561
104501  gdb_104502                 CC1OC1(CO)CC#C       1.96235    1.277400    0.976370   1.9606   76.90 -0.2574  0.0456  0.3029  1303.8359  0.155805 -422.972801 -422.962698 -422.961754 -423.008169  36.806 -1828.253119 -1838.800290 -1849.469198 -1700.935936
104502  gdb_104503                 CC1OC1(CO)CC#N       1.95252    1.292810    0.978320   3.5184   72.08 -0.2793  0.0255  0.3049  1276.4413  0.145460 -439.080652 -439.070890 -439.069946 -439.115926  34.762 -1747.326421 -1757.198392 -1767.274304 -1626.327625
104503  gdb_104504                 CCC1(CC#C)CC1C       1.82384    1.280640    0.991020   0.5711   91.28 -0.2572  0.0529  0.3101  1381.4187  0.203030 -351.119130 -351.108419 -351.107475 -351.155035  39.903 -2192.742349 -2206.463461 -2219.504353 -2039.532262
104504  gdb_104505                 CCC1(CC#C)CC1O       1.88543    1.276890    1.002260   1.7182   84.25 -0.2533  0.0525  0.3059  1326.9497  0.179422 -387.041856 -387.031482 -387.030538 -387.077309  38.659 -2007.918986 -2020.073835 -2031.928735 -1867.540203
104505  gdb_104506                 CCC1(CC#C)CN1C       2.50613    1.153480    0.924860   1.2777   88.58 -0.2255  0.0544  0.2798  1371.0059  0.191009 -367.151190 -367.140616 -367.139671 -367.186904  39.067 -2064.256116 -2077.174017 -2089.621285 -1917.303549
104506  gdb_104507                 CCC1(CC#C)OC1C       1.93343    1.256360    0.968430   1.3073   84.15 -0.2546  0.0481  0.3026  1358.1393  0.178849 -387.050359 -387.039842 -387.038897 -387.086355  38.401 -2013.254695 -2025.319810 -2037.174083 -1873.216649
104507  gdb_104508                 CCC1(CC#N)CC1C       2.44858    1.135090    0.903000   4.0925   86.37 -0.2807  0.0339  0.3146  1382.2127  0.192858 -367.228192 -367.217899 -367.216954 -367.263650  37.789 -2112.575564 -2125.669795 -2138.117063 -1965.462354
104508  gdb_104509                 CCC1(CC#N)CC1O       2.50514    1.148190    0.913660   4.2121   79.16 -0.2699  0.0333  0.3032  1321.5867  0.169297 -403.151019 -403.141028 -403.140084 -403.186216  36.522 -1927.815580 -1939.321585 -1950.583489 -1793.653528
104509  gdb_104510                 CCC1(CC#N)CN1C       1.91665    1.317530    1.027850   4.3051   83.21 -0.2389  0.0354  0.2743  1303.5658  0.181132 -383.261664 -383.251545 -383.250600 -383.297117  36.801 -1984.975374 -1997.289611 -2009.143883 -1844.236401
104510  gdb_104511                 CCC1(CC#N)NC1C       2.53051    1.145750    0.922090   4.1852   83.28 -0.2563  0.0242  0.2805  1352.8397  0.181400 -383.270463 -383.260242 -383.259298 -383.306262  36.986 -1990.496826 -2002.747057 -2014.601957 -1849.974971
104511  gdb_104512                 CCC1(CC#N)OC1C       2.49968    1.154680    0.911290   4.9732   79.31 -0.2757  0.0296  0.3053  1342.5830  0.168564 -403.157230 -403.147081 -403.146137 -403.192964  36.336 -1931.713038 -1943.119897 -1954.381801 -1797.887959
104512  gdb_104513                 CN1CC1(CO)CC#C       2.27464    1.171300    1.042850   1.6904   81.04 -0.2219  0.0504  0.2723  1281.3248  0.168098 -403.073502 -403.063356 -403.062412 -403.108485  37.555 -1879.172964 -1890.581706 -1901.843610 -1744.876626
104513  gdb_104514                 CN1CC1(CO)CC#N       2.28690    1.177010    1.045620   4.6494   76.13 -0.2365  0.0305  0.2669  1253.4141  0.157812 -419.181982 -419.172181 -419.171237 -419.216861  35.491 -1798.640969 -1809.377021 -1820.045929 -1670.656744
104514  gdb_104515                 CNC1(CC#N)CC1O       2.67251    1.171160    0.946120   1.8247   75.77 -0.2393  0.0269  0.2662  1267.5778  0.158381 -419.191735 -419.182116 -419.181171 -419.226471  35.364 -1804.761065 -1815.611323 -1826.279603 -1676.687105
104515  gdb_104516                 COC1(CC#C)CC1C       2.76630    1.143620    0.940590   1.3830   84.82 -0.2405  0.0508  0.2913  1335.2989  0.178933 -387.033559 -387.023156 -387.022212 -387.068886  38.334 -2002.712544 -2014.849195 -2026.704095 -1862.254694
104516  gdb_104517                 COC1(CC#C)CC1O       2.81537    1.157810    0.951030   1.1664   77.13 -0.2310  0.0462  0.2772  1274.4623  0.155540 -422.954719 -422.944718 -422.943773 -422.989736  36.891 -1816.906501 -1827.517679 -1838.185959 -1689.369062
104517  gdb_104518                 COC1(CC#N)CC1C       2.76025    1.147490    0.940250   4.6575   79.82 -0.2586  0.0312  0.2898  1309.7724  0.168728 -403.142179 -403.132145 -403.131201 -403.177330  36.229 -1922.268400 -1933.747422 -1945.009326 -1788.077483
104518  gdb_104519                 COC1(CC#N)CC1O       2.81531    1.158470    0.949460   3.1426   72.31 -0.2466  0.0266  0.2731  1250.6289  0.145262 -439.062672 -439.053022 -439.052078 -439.097484  34.855 -1736.043809 -1745.986062 -1756.061974 -1614.755105
104519  gdb_104520                 OCC1(CC#C)CC1O       2.66772    1.135210    0.922190   3.0969   76.99 -0.2560  0.0503  0.3063  1298.2281  0.156562 -422.967582 -422.957650 -422.956706 -423.002413  36.939 -1824.978150 -1835.632625 -1846.301533 -1697.323994
104520  gdb_104521                 OCC1(CC#N)CC1O       2.66268    1.141710    0.924060   5.4340   72.02 -0.2726  0.0316  0.3042  1269.7938  0.146312 -439.076310 -439.066748 -439.065804 -439.111005  34.825 -1744.601777 -1754.599250 -1764.675162 -1623.239654
104521  gdb_104522                 CCC1(CCC1)CC#C       1.97742    1.379660    0.990870   0.5819   90.71 -0.2585  0.0522  0.3107  1326.7694  0.204145 -351.119661 -351.109594 -351.108650 -351.154594  38.286 -2193.075557 -2207.200784 -2220.241676 -2039.255530
104522  gdb_104523                 CCC1(CC#C)CCO1       2.14811    1.361940    1.017040   1.9710   83.70 -0.2407  0.0490  0.2897  1273.5934  0.180276 -387.045690 -387.035803 -387.034859 -387.080806  36.621 -2010.324855 -2022.785302 -2034.640202 -1869.734602
104523  gdb_104524                 CCC1(COC1)CC#C       2.19564    1.310160    0.978800   2.0812   83.53 -0.2413  0.0489  0.2902  1296.7903  0.180563 -387.037057 -387.027217 -387.026273 -387.071987  36.372 -2004.907570 -2017.397509 -2029.252409 -1864.200600
104524  gdb_104525                 CCC1(CCC1)CC#N       1.97356    1.394150    0.995540   3.9452   85.55 -0.2990  0.0329  0.3319  1298.7478  0.193955 -367.228777 -367.219084 -367.218139 -367.263508  36.169 -2112.942657 -2126.413393 -2138.860661 -1965.373248
104525  gdb_104526                 CCC1(CC#N)CCO1       2.13876    1.378980    1.021580   5.1993   78.60 -0.2592  0.0292  0.2884  1245.8475  0.169990 -403.154188 -403.144641 -403.143697 -403.189251  34.548 -1929.804156 -1941.588775 -1952.850679 -1795.558018
104526  gdb_104527                 CCC1(COC1)CC#N       2.18050    1.320750    0.980240   4.7098   78.50 -0.2549  0.0284  0.2833  1271.3099  0.170322 -403.144769 -403.135309 -403.134365 -403.179456  34.281 -1923.893648 -1935.732861 -1946.994765 -1789.411567
104527  gdb_104528                 CNC1(COC1)CC#N       2.15064    1.392440    1.022720   2.8683   75.12 -0.2418  0.0214  0.2632  1214.5296  0.158858 -419.184101 -419.174684 -419.173740 -419.218952  33.708 -1799.970661 -1810.947676 -1821.616584 -1671.968865
104528  gdb_104529                 COC1(CCC1)CC#C       2.18403    1.386300    1.035060   1.3180   84.11 -0.2444  0.0505  0.2949  1255.1060  0.180063 -387.037460 -387.027628 -387.026684 -387.072215  36.763 -2005.160456 -2017.655416 -2029.510316 -1864.343672
104529  gdb_104530                 COC1(COC1)CC#C       2.25475    1.368660    1.030350   2.0279   76.66 -0.2490  0.0421  0.2911  1217.6936  0.156294 -422.953792 -422.944121 -422.943176 -422.988768  34.911 -1816.324801 -1827.143056 -1837.811336 -1688.761633
104530  gdb_104531                 COC1(CCC1)CC#N       2.16966    1.400740    1.037010   4.6034   79.07 -0.2636  0.0306  0.2943  1229.8081  0.169845 -403.146105 -403.136634 -403.135690 -403.180716  34.666 -1924.732000 -1936.564310 -1947.826214 -1790.202228
104531  gdb_104532                 COC1(COC1)CC#N       2.23769    1.383930    1.032230   3.9199   71.75 -0.2645  0.0215  0.2861  1192.4961  0.146008 -439.061271 -439.051947 -439.051003 -439.096118  32.859 -1735.164669 -1745.311489 -1755.387402 -1613.897927
104532  gdb_104533                 C#CCC1(CCC1)CO       2.56627    1.222460    1.041520   1.7709   83.98 -0.2555  0.0375  0.2930  1253.8829  0.181087 -387.043993 -387.034381 -387.033437 -387.078343  36.614 -2009.259973 -2021.892984 -2033.747884 -1868.189047
104533  gdb_104534                 OCC1(CC#C)CCO1       2.50319    1.305810    1.094620   2.9692   76.69 -0.2385  0.0458  0.2843  1188.9626  0.157015 -422.966705 -422.957139 -422.956195 -423.001844  35.001 -1824.427824 -1835.311968 -1845.980876 -1696.966941
104534  gdb_104535                 C#CCC1(COC1)CO       2.58184    1.230350    1.037410   2.5915   76.49 -0.2500  0.0305  0.2804  1213.7297  0.157345 -422.961423 -422.951940 -422.950996 -422.996236  34.729 -1821.113322 -1832.049549 -1842.718457 -1693.447871
104535  gdb_104536               C1CC(C1)(CC#N)CO       2.61449    1.230200    1.043890   4.1905   78.77 -0.2699  0.0202  0.2900  1225.2590  0.170861 -403.151891 -403.142635 -403.141691 -403.186091  34.561 -1928.362767 -1940.329992 -1951.591896 -1793.575089
104536  gdb_104537                 OCC1(CC#N)CCO1       2.44088    1.352360    1.113100   5.9416   71.72 -0.2611  0.0285  0.2896  1153.2863  0.146773 -439.075834 -439.066604 -439.065660 -439.110851  32.938 -1744.303083 -1754.508889 -1764.584801 -1623.143017
104537  gdb_104538               C1C(CO1)(CC#N)CO       2.65236    1.232030    1.037650   3.4149   71.41 -0.2622  0.0124  0.2746  1186.5613  0.147058 -439.068162 -439.059031 -439.058087 -439.102772  32.717 -1739.488833 -1749.756763 -1759.832675 -1618.073372
104538  gdb_104539                 CC#CCC1(CC1)CO       2.56829    0.931930    0.792260   1.7458   87.19 -0.2489  0.0515  0.3004  1555.9777  0.180240 -387.051241 -387.040521 -387.039577 -387.089080  37.897 -2013.808158 -2025.745889 -2037.600789 -1874.926611
104539  gdb_104540                 CC#CCC1(CO)CN1       2.52725    0.987120    0.839220   1.9559   83.38 -0.2370  0.0495  0.2865  1480.5639  0.168992 -403.092965 -403.082369 -403.081425 -403.130446  36.914 -1891.386172 -1902.512534 -1913.774438 -1758.657351
104540  gdb_104541                 CC#CCC1(CO)CO1       2.59447    0.999840    0.844270   1.2055   80.13 -0.2433  0.0504  0.2937  1453.4008  0.156072 -422.974568 -422.964109 -422.963165 -423.011392  36.304 -1829.361927 -1839.685706 -1850.354614 -1702.958397
104541  gdb_104542                 CCC1(CC1)CC#CC       2.42804    0.903570    0.764270   0.2793   94.26 -0.2411  0.0592  0.3003  1647.7283  0.203538 -351.129200 -351.118235 -351.117291 -351.166687  39.277 -2199.061365 -2212.623089 -2225.663981 -2046.843997
104542  gdb_104543                 CCC1(CC#CC)CO1       2.54593    0.886680    0.755510   2.0432   86.70 -0.2450  0.0540  0.2990  1619.5787  0.179563 -387.055487 -387.044741 -387.043797 -387.093117  37.619 -2016.472561 -2028.393977 -2040.248877 -1877.459865
104543  gdb_104544                 CC#CCC1(CC1)OC       2.69238    0.907410    0.786630   0.8618   87.58 -0.2364  0.0578  0.2941  1580.9740  0.179279 -387.042565 -387.031780 -387.030836 -387.080261  37.805 -2008.363890 -2020.260833 -2032.115733 -1869.392609
104544  gdb_104545              CCC1(CC(=N)O1)C#C       2.44248    1.308670    1.037200   2.6990   80.23 -0.2652  0.0136  0.2788  1220.2688  0.145340 -401.921409 -401.912211 -401.911267 -401.955383  34.435 -1784.075858 -1794.302372 -1804.378284 -1662.517325
104545  gdb_104546              CCC1(CC(=N)O1)C#N       2.48868    1.304760    1.042970   3.2738   74.96 -0.2862 -0.0059  0.2804  1195.9596  0.134888 -418.025587 -418.016716 -418.015772 -418.059413  32.461 -1700.844319 -1710.386849 -1719.869765 -1585.570288
104546  gdb_104547              CCC1(CC(=O)C1)C#C       2.46002    1.213020    0.970580   2.4362   82.13 -0.2444 -0.0245  0.2199  1275.9757  0.155821 -385.870979 -385.861446 -385.860502 -385.905564  35.793 -1901.034750 -1911.940229 -1922.609137 -1773.482251
104547  gdb_104548              CCC1(CC(=O)C1)C#N       2.50060    1.210110    0.975460   2.6395   76.84 -0.2630 -0.0403  0.2227  1251.1239  0.145643 -401.978493 -401.969325 -401.968381 -402.012864  33.644 -1819.896582 -1830.141921 -1840.217833 -1698.587169
104548  gdb_104549              CCC1(CC(=O)N1)C#C       2.46089    1.251600    1.002650   3.5925   79.00 -0.2513  0.0211  0.2724  1241.2158  0.145285 -401.942537 -401.933162 -401.932218 -401.976736  35.004 -1797.333868 -1807.449313 -1817.525225 -1675.916524
104549  gdb_104550              CCC1(CC(=O)O1)C#C       2.44780    1.312590    1.037840   4.0535   74.91 -0.2734  0.0060  0.2794  1197.8176  0.133330 -421.825853 -421.816837 -421.815892 -421.859678  33.401 -1736.384546 -1745.836715 -1755.319003 -1621.470078
104550  gdb_104551              CCC1(CC(=O)O1)C#N       2.49488    1.308610    1.043320   4.0572   69.79 -0.2972 -0.0138  0.2833  1173.7154  0.122880 -437.929125 -437.920437 -437.919493 -437.962798  31.429 -1652.584485 -1661.353295 -1670.243215 -1543.952009
104551  gdb_104552              CNC1(CC(=O)C1)C#N       2.56148    1.237080    0.998140   2.8634   73.81 -0.2518 -0.0435  0.2083  1212.0555  0.134051 -418.011233 -418.002159 -418.001215 -418.045545  33.168 -1691.837055 -1701.252200 -1710.735116 -1576.867994
104552  gdb_104553              COC1(CC(=O)C1)C#C       2.57709    1.253900    1.011780   2.8518   75.21 -0.2465 -0.0272  0.2194  1208.2628  0.131632 -421.784564 -421.775249 -421.774305 -421.819198  34.234 -1710.475327 -1719.739870 -1729.222786 -1596.068514
104553  gdb_104554              COC1(CC(=O)C1)C#N       2.65274    1.239470    1.010400   2.4432   70.34 -0.2648 -0.0435  0.2213  1187.4270  0.121163 -437.890021 -437.880979 -437.880035 -437.925163  32.299 -1628.046373 -1636.593045 -1645.482965 -1520.335708
104554  gdb_104555              NCC1(CC(=N)O1)C#N       2.49042    1.327930    1.053740   4.3005   71.63 -0.2619 -0.0023  0.2596  1162.6371  0.124192 -434.065835 -434.057102 -434.056158 -434.099481  31.922 -1577.496130 -1586.236075 -1595.125995 -1468.486522
104555  gdb_104556      [NH3+]CC1(CC(=O)[N-]1)C#N       2.56174    1.264510    1.015920   4.2724   70.39 -0.2642  0.0081  0.2723  1180.5791  0.124503 -434.091177 -434.082348 -434.081404 -434.124999  32.217 -1593.398463 -1602.078168 -1610.968088 -1484.499296
104556  gdb_104557              NCC1(CC(=O)O1)C#N       2.50000    1.331090    1.054080   4.7843   66.51 -0.2662 -0.0134  0.2527  1140.5530  0.112157 -453.969496 -453.960942 -453.959998 -454.002998  30.902 -1529.313479 -1537.277196 -1545.574120 -1426.951073
104557  gdb_104558              OCC1(CC(=N)O1)C#C       2.44343    1.339890    1.051990   1.2571   73.19 -0.2708  0.0081  0.2788  1162.9189  0.122166 -437.841585 -437.832767 -437.831823 -437.875281  32.837 -1597.652347 -1606.339581 -1615.229501 -1489.034304
104558  gdb_104559              OCC1(CC(=N)O1)C#N       2.48830    1.334850    1.056300   3.1999   67.96 -0.2910 -0.0115  0.2795  1139.8075  0.111695 -453.944775 -453.936282 -453.935337 -453.978320  30.874 -1513.800829 -1521.802824 -1530.099120 -1411.465406
104559  gdb_104560              C#CC1(CC(=O)C1)CO       2.58300    1.209780    0.981620   2.9728   75.27 -0.2492 -0.0282  0.2211  1219.5858  0.132699 -421.794423 -421.785268 -421.784324 -421.828641  34.171 -1716.661939 -1726.026883 -1735.509799 -1601.994081
104560  gdb_104561              C1C(=O)CC1(CO)C#N       2.57845    1.216940    0.986230   1.5704   69.99 -0.2666 -0.0435  0.2231  1195.4748  0.122349 -437.900658 -437.891807 -437.890863 -437.934782  32.170 -1634.721186 -1643.387713 -1652.277633 -1526.371717
104561  gdb_104562              OCC1(CC(=O)N1)C#C       2.41711    1.288630    1.017010   1.9021   71.84 -0.2595  0.0110  0.2704  1183.8432  0.122090 -437.861896 -437.852868 -437.851923 -437.895827  33.445 -1610.397682 -1618.953140 -1627.842432 -1501.927104
104562  gdb_104563              OCC1(CC(=O)O1)C#C       2.45409    1.341110    1.051600   2.9121   67.94 -0.2782 -0.0022  0.2760  1141.6169  0.110130 -457.745870 -457.737226 -457.736282 -457.779435  31.815 -1549.861261 -1557.769130 -1566.066054 -1447.898579
104563  gdb_104564              OCC1(CC(=O)O1)C#N       2.50059    1.336220    1.055840   3.6327   62.87 -0.3023 -0.0217  0.2806  1118.5452  0.099644 -473.848164 -473.839844 -473.838900 -473.881570  29.862 -1465.447496 -1472.669497 -1480.373425 -1369.762413
104564  gdb_104565              CCC1(CC(=N)O1)C=O       2.71930    1.223430    1.010300   0.9305   74.42 -0.2625 -0.0467  0.2158  1224.2883  0.145291 -439.100404 -439.091191 -439.090247 -439.134794  33.371 -1759.720979 -1769.937453 -1780.013365 -1638.167465
104565  gdb_104566              CCC1(CC(=O)C1)C=O       2.13731    1.313510    0.969600   3.4124   76.57 -0.2491 -0.0343  0.2148  1268.4138  0.155889 -423.047797 -423.038234 -423.037290 -423.083266  34.505 -1875.313784 -1886.199810 -1896.868718 -1748.059979
104566  gdb_104567              CCC1(CC(=O)N1)C=O       2.77230    1.167290    0.974970   1.7192   73.81 -0.2571 -0.0417  0.2155  1244.9743  0.145429 -439.122280 -439.112946 -439.112002 -439.156812  33.830 -1773.448366 -1783.588911 -1793.664823 -1651.983958
104567  gdb_104568              CCC1(CC(=O)O1)C=O       2.73262    1.224120    1.010420   2.1607   69.35 -0.2733 -0.0521  0.2212  1201.6070  0.133292 -459.004692 -458.995668 -458.994723 -459.038901  32.343 -1711.931776 -1721.378296 -1730.860585 -1597.002247
104568  gdb_104569              COC1(CC(=O)C1)C=O       2.28712    1.344160    1.036220   3.0559   70.09 -0.2536 -0.0446  0.2090  1184.9168  0.131680 -458.963654 -458.954381 -458.953437 -458.998625  33.071 -1686.180061 -1695.470332 -1704.953248 -1571.728695
104569  gdb_104570              OCC1(CC(=N)O1)C=O       3.12606    1.169570    1.007330   0.9698   67.43 -0.2665 -0.0609  0.2056  1178.9018  0.122485 -475.023038 -475.014392 -475.013447 -475.056774  31.451 -1574.839885 -1583.634423 -1592.523716 -1465.990918
104570  gdb_104571              C1C(=O)CC1(CO)C=O       3.01684    1.130290    0.975250   1.8944   70.35 -0.2612 -0.0464  0.2148  1211.7563  0.133265 -458.975325 -458.966468 -458.965524 -459.009310  32.524 -1693.503719 -1703.055033 -1712.537949 -1578.433629
104571  gdb_104572              OCC1(CC(=O)N1)C=O       3.06378    1.148400    0.992590   1.6878   66.88 -0.2602 -0.0541  0.2061  1186.3663  0.122710 -475.046266 -475.037530 -475.036585 -475.080132  31.824 -1589.415664 -1598.153726 -1607.043019 -1480.648274
104572  gdb_104573              OCC1(CC(=O)O1)C=O       2.21493    1.432500    1.042570   2.3895   61.79 -0.2698 -0.0551  0.2147  1133.0699  0.110046 -494.924106 -494.915398 -494.914454 -494.958482  30.766 -1525.030103 -1532.897183 -1541.194107 -1423.320306
104573  gdb_104574               CC(=N)OC1(CO)CC1       2.28035    1.241840    1.052930   2.6060   76.14 -0.2505  0.0235  0.2740  1269.6520  0.168603 -440.274584 -440.264527 -440.263583 -440.309998  36.540 -1868.677876 -1880.141838 -1891.403742 -1734.395970
104574  gdb_104575               CC(=O)CC1(CC1)CO       2.30334    1.254150    1.002970   3.5041   78.90 -0.2470 -0.0212  0.2258  1297.8267  0.180103 -424.234974 -424.224925 -424.223981 -424.270517  36.865 -1992.426416 -2004.784578 -2016.639478 -1851.848085
104575  gdb_104576               CC(=O)CC1(CO)CN1       2.28919    1.363310    1.078370   2.6994   75.32 -0.2434 -0.0158  0.2276  1210.2492  0.169338 -440.277097 -440.267261 -440.266317 -440.312348  35.885 -1870.254806 -1881.857448 -1893.119352 -1735.870617
104576  gdb_104577               CC(=O)CC1(CO)CO1       2.11736    1.464970    1.004460   2.9374   71.82 -0.2544 -0.0317  0.2227  1219.7289  0.156816 -460.159390 -460.149838 -460.148894 -460.194218  34.825 -1808.663543 -1819.555844 -1830.224752 -1680.751481
104577  gdb_104578               CC(=O)NC1(CC1)CO       2.28323    1.208090    1.008190   2.3358   76.00 -0.2360  0.0330  0.2690  1298.0355  0.168711 -440.301157 -440.290725 -440.289781 -440.337837  36.972 -1885.352673 -1896.581319 -1907.843223 -1751.865193
104578  gdb_104579               CC(=O)OC1(CC1)CO       2.30842    1.249070    1.051330   2.0057   71.83 -0.2611  0.0071  0.2682  1249.9839  0.156097 -460.179644 -460.169571 -460.168627 -460.215545  35.709 -1821.373110 -1831.938479 -1842.607387 -1694.134365
104579  gdb_104580               CCC1(CC1)CC(=O)C       2.06308    1.329820    0.956210   2.5431   85.70 -0.2373 -0.0113  0.2260  1348.8210  0.203305 -388.307483 -388.296929 -388.295985 -388.343905  38.649 -2174.259699 -2188.078702 -2201.119594 -2021.118010
104580  gdb_104581               CCC1(CC(C)=O)CN1       2.43022    1.154290    0.944870   2.4134   82.55 -0.2314 -0.0072  0.2242  1365.6547  0.192351 -404.349868 -404.339585 -404.338641 -404.385883  37.617 -2052.252497 -2065.352375 -2077.800271 -1905.232786
104581  gdb_104582               CCC1(CC(C)=O)CO1       2.06421    1.392430    0.972940   2.2946   78.71 -0.2425 -0.0147  0.2278  1295.6973  0.179403 -424.234854 -424.224587 -424.223643 -424.271010  36.947 -1992.351115 -2004.572480 -2016.427380 -1852.157447
104582  gdb_104583               CCC1(CC1)CC(=O)N       2.13315    1.287740    0.984870   3.4820   81.86 -0.2388  0.0293  0.2681  1311.7533  0.193335 -404.379721 -404.369504 -404.368559 -404.415515  38.095 -2070.985523 -2084.126816 -2096.574085 -1923.827132
104583  gdb_104584               CCC1(CC(N)=O)CN1       2.09845    1.366570    0.981980   3.5877   78.64 -0.2345  0.0338  0.2684  1281.7917  0.182664 -420.426593 -420.416695 -420.415751 -420.462324  36.643 -1951.793953 -1964.246242 -1976.101142 -1810.973404
104584  gdb_104585               CCC1(CC(N)=O)CO1       2.15017    1.332140    0.974250   2.9625   74.82 -0.2409  0.0283  0.2692  1277.0929  0.169545 -440.309346 -440.299433 -440.298489 -440.345369  36.177 -1890.491344 -1902.045667 -1913.307571 -1756.591591
104585  gdb_104586       CCC1(CC([O-])=O)C[NH2+]1       2.67360    1.084190    0.956330   5.8369   74.91 -0.2504  0.0232  0.2736  1323.9938  0.170577 -440.306305 -440.296905 -440.295960 -440.341436  34.601 -1888.583089 -1900.459325 -1911.720601 -1754.123598
104586  gdb_104587               CCC1(CC1)NC(=O)C       2.23346    1.186010    0.996860   3.2307   82.98 -0.2372  0.0343  0.2715  1356.5934  0.192148 -404.379622 -404.369017 -404.368073 -404.416111  38.319 -2070.923400 -2083.821220 -2096.269116 -1924.201128
104587  gdb_104588               CCC1(CC1)NC(=O)N       2.25318    1.210830    1.014390   3.2655   79.06 -0.2410  0.0572  0.2982  1309.8763  0.182081 -420.441597 -420.431547 -420.430603 -420.476800  37.621 -1961.209098 -1973.566006 -1985.420906 -1820.057224
104588  gdb_104589               CCC1(CC1)OC(C)=N       2.21441    1.249550    1.052000   1.2076   83.31 -0.2542  0.0324  0.2866  1316.3296  0.191853 -404.353529 -404.343195 -404.342251 -404.389193  37.923 -2054.549807 -2067.617682 -2080.065578 -1907.309840
104589  gdb_104590               CCC1(CC1)OC(=O)C       2.23823    1.260760    1.052980   1.6336   78.92 -0.2601  0.0163  0.2764  1294.6378  0.179417 -424.259104 -424.248771 -424.247827 -424.295226  37.062 -2007.568208 -2019.748158 -2031.603058 -1867.353205
104590  gdb_104591               CCC1(CC1)OC(=O)N       2.27266    1.274910    1.065350   2.1998   75.22 -0.2598  0.0564  0.3162  1255.0401  0.169259 -440.323709 -440.313799 -440.312855 -440.358752  36.637 -1899.504256 -1911.060462 -1922.322366 -1764.989544
104591  gdb_104592       C[NH2+]C1(CC([O-])=O)CC1       2.39286    1.230450    0.976680   6.2247   75.33 -0.2426  0.0329  0.2755  1278.2093  0.170613 -440.303231 -440.293924 -440.292980 -440.337692  34.685 -1886.654127 -1898.588720 -1909.850624 -1751.774205
104592  gdb_104593               CC(=O)CC1(CC1)OC       2.31350    1.292010    0.966040   3.2077   79.24 -0.2335 -0.0070  0.2265  1297.9227  0.179107 -424.223041 -424.212717 -424.211773 -424.259070  37.167 -1984.938351 -1997.123949 -2008.978849 -1844.664989
104593  gdb_104594               COC1(CC1)CC(=O)N       2.45774    1.209710    0.982580   3.7928   75.49 -0.2330  0.0398  0.2728  1278.9815  0.169410 -440.298165 -440.288305 -440.287361 -440.333489  36.330 -1883.475166 -1895.062747 -1906.324651 -1749.136784
104594  gdb_104595               C1CC1(CC(=O)N)CO       2.29466    1.306270    1.016230   4.7459   75.42 -0.2392  0.0191  0.2582  1247.1648  0.170196 -440.307268 -440.297529 -440.296585 -440.342408  36.209 -1889.187381 -1900.850890 -1912.112794 -1754.733537
104595  gdb_104596               NC(=O)CC1(CO)CN1       2.17136    1.472220    1.046440   2.2176   71.33 -0.2445  0.0223  0.2668  1180.9762  0.160052 -456.349601 -456.340284 -456.339340 -456.384334  34.634 -1767.147548 -1778.186686 -1788.855594 -1638.815682
104596  gdb_104597               NC(=O)CC1(CO)CO1       2.18420    1.467240    1.014150   3.7615   68.17 -0.2511  0.0092  0.2603  1183.3035  0.146929 -476.233117 -476.223864 -476.222920 -476.267851  34.095 -1706.323728 -1716.514474 -1726.590386 -1584.730054
104597  gdb_104598               C1CC1(CO)NC(=O)N       2.27582    1.233890    1.028500   3.1328   71.89 -0.2425  0.0509  0.2934  1252.3175  0.158616 -456.363454 -456.353473 -456.352529 -456.398818  36.453 -1775.840430 -1786.462902 -1797.131810 -1647.904522
104598  gdb_104599               C1CC1(CO)OC(=O)N       2.32896    1.274250    1.067480   3.0432   68.12 -0.2578  0.0480  0.3058  1206.8187  0.146004 -476.244620 -476.234993 -476.234048 -476.279438  35.235 -1713.541964 -1723.498022 -1733.573306 -1592.001001
104599  gdb_104600       [NH3+]CC1(CC([O-])=O)CC1       2.21470    1.368910    0.977370   6.1957   75.08 -0.2417  0.0299  0.2716  1248.5398  0.172062 -440.307777 -440.298777 -440.297832 -440.341627  34.292 -1889.506783 -1901.634022 -1912.895298 -1754.243453
104600  gdb_104601       [NH3+]CC1(CC([O-])=O)CN1       2.71843    1.140140    0.913870  11.9120   76.56 -0.1888 -0.0173  0.1715  1296.9430  0.157728 -456.255467 -456.246192 -456.245248 -456.290019  34.371 -1708.077615 -1719.143109 -1729.812017 -1579.632171
104601  gdb_104602       [NH3+]CC1(CC([O-])=O)CO1       2.79672    1.180710    0.948370  10.4299   72.10 -0.1935  0.0052  0.1988  1245.3020  0.144964 -476.155268 -476.146420 -476.145475 -476.189205  33.045 -1657.472780 -1667.917667 -1677.992951 -1535.378981
104602  gdb_104603                CC(C)CC1(CC1)CO       2.17701    1.044340    0.899410   1.2960   89.14 -0.2588  0.0750  0.3338  1497.1030  0.227165 -389.479330 -389.468375 -389.467430 -389.515570  40.994 -2281.752618 -2297.097096 -2311.323352 -2115.125761
104603  gdb_104604                CC(C)CC1(CO)CN1       2.73867    0.926290    0.883570   2.8004   85.16 -0.2441  0.0666  0.3108  1502.2920  0.216778 -405.528908 -405.518546 -405.517602 -405.564088  39.335 -2164.259088 -2179.086498 -2192.720386 -2003.344445
104604  gdb_104605                CC(C)CC1(CO)CO1       2.79102    0.932240    0.890090   1.8053   81.58 -0.2612  0.0781  0.3393  1480.7850  0.203609 -425.412043 -425.401576 -425.400632 -425.447802  38.915 -2103.196187 -2117.069156 -2130.110048 -1949.382436
104605  gdb_104606                CC(C)OC1(CC1)CO       2.13169    1.249540    1.005770   1.6284   82.30 -0.2395  0.0774  0.3169  1342.6778  0.202639 -425.404551 -425.393859 -425.392914 -425.440700  39.697 -2098.494890 -2112.226669 -2125.266934 -1944.925867
104606  gdb_104607                CC(O)CC1(CO)CC1       2.22603    1.203300    0.890500   3.2175   81.88 -0.2459  0.0608  0.3067  1400.1217  0.204709 -425.412966 -425.402784 -425.401839 -425.448281  38.781 -2103.775378 -2117.827187 -2130.867452 -1949.683013
104607  gdb_104608                CC(O)CC1(CO)CN1       2.79069    0.995320    0.820690   3.9315   78.37 -0.2380  0.0580  0.2960  1469.4479  0.192947 -441.454970 -441.444733 -441.443789 -441.490358  38.344 -1981.529095 -1994.657211 -2007.105107 -1833.859912
104608  gdb_104609                CC(O)CC1(CO)CO1       2.83971    1.009480    0.836930   3.1379   74.69 -0.2526  0.0622  0.3148  1436.9417  0.180186 -461.338731 -461.328554 -461.327609 -461.374162  37.707 -1920.859015 -1933.136228 -1944.990501 -1779.954379
104609  gdb_104610                CCC1(CC1)CC(C)C       2.07613    1.087950    0.936680   0.1819   95.75 -0.2592  0.0777  0.3370  1505.3437  0.250519 -353.556930 -353.545777 -353.544833 -353.592796  42.366 -2466.780550 -2483.778513 -2499.191389 -2286.804066
104610  gdb_104611                CCC1(CC(C)C)CO1       2.68619    0.934300    0.878310   1.6772   88.88 -0.2581  0.0822  0.3402  1545.0065  0.226618 -389.487014 -389.476099 -389.475155 -389.523088  40.649 -2286.574398 -2301.943975 -2316.170860 -2119.843374
104611  gdb_104612                CCC1(CC(C)O)CC1       2.12409    1.105060    0.926330   1.2343   88.66 -0.2538  0.0666  0.3204  1466.3041  0.226811 -389.486560 -389.475552 -389.474608 -389.522741  41.219 -2286.289508 -2301.600728 -2315.827612 -2119.625628
104612  gdb_104613                CCC1(CC(C)O)CO1       2.87276    0.966000    0.866490   3.1046   81.96 -0.2493  0.0797  0.3289  1487.9118  0.203577 -425.417226 -425.406809 -425.405865 -425.452827  38.897 -2106.448567 -2120.352911 -2133.393803 -1952.535669
104613  gdb_104614                CCC1(CC1)OC(C)C       2.09990    1.267210    0.907410   1.0446   89.43 -0.2409  0.0795  0.3204  1437.7661  0.225884 -389.484275 -389.473265 -389.472321 -389.520505  41.178 -2284.855650 -2300.165615 -2314.392499 -2118.222518
104614  gdb_104615                CC(C)CC1(CC1)OC       2.26554    1.077740    0.963390   1.0099   89.05 -0.2451  0.0785  0.3236  1445.6209  0.226289 -389.472313 -389.461317 -389.460373 -389.508237  40.934 -2277.349388 -2292.668137 -2306.895021 -2110.524238
104615  gdb_104616                COC1(CC(C)O)CC1       2.34035    1.122010    0.905110   1.4812   82.41 -0.2434  0.0726  0.3160  1423.5658  0.202705 -425.402872 -425.392107 -425.391163 -425.438808  39.716 -2097.441302 -2111.127274 -2124.168166 -1943.738620
104616  gdb_104617               CC1CC(CN)(N1)C#N       2.45598    1.255160    0.987480   4.4397   79.67 -0.2383  0.0224  0.2607  1273.0709  0.171222 -399.316540 -399.306863 -399.305919 -399.350992  35.926 -1870.806387 -1882.508802 -1893.770706 -1735.816651
104617  gdb_104618               CC1CC(CN)(O1)C#N       2.39309    1.302200    1.014340   5.3339   76.41 -0.2481  0.0162  0.2643  1246.4768  0.158464 -419.200152 -419.190540 -419.189596 -419.234869  34.959 -1810.042808 -1820.897459 -1831.566367 -1681.956926
104618  gdb_104619               CC1CC(CO)(C1)C#C       2.51785    1.140890    0.933430   1.5094   85.13 -0.2530  0.0436  0.2965  1355.9254  0.180460 -387.048123 -387.038192 -387.037248 -387.082908  37.489 -2011.851585 -2024.284421 -2036.139321 -1871.053625
104619  gdb_104620               CC1CC(CO)(C1)C#N       2.53709    1.143820    0.938310   3.3378   79.67 -0.2766  0.0265  0.3031  1331.3228  0.170153 -403.156298 -403.146664 -403.145720 -403.191024  35.475 -1931.128200 -1942.858225 -1954.120129 -1796.670591
104620  gdb_104621               CC1CC(CO)(N1)C#N       2.48480    1.278260    1.004510   4.0645   76.17 -0.2423  0.0186  0.2608  1237.9462  0.158823 -419.196585 -419.187155 -419.186211 -419.230857  34.808 -1807.804483 -1818.773341 -1829.442249 -1679.439360
104621  gdb_104622               CC1CC(CO)(O1)C#C       2.36585    1.325100    1.021260   2.7074   78.06 -0.2540  0.0245  0.2785  1238.1840  0.156520 -422.973940 -422.964294 -422.963350 -423.008760  35.776 -1828.967852 -1839.801795 -1850.470703 -1701.306793
104622  gdb_104623               CC1CC(CO)(O1)C#N       2.38971    1.318930    1.021950   5.3068   72.72 -0.2755  0.0057  0.2812  1217.9471  0.146151 -439.080064 -439.070743 -439.069799 -439.114603  33.811 -1746.957446 -1757.106149 -1767.182061 -1625.497431
104623  gdb_104624               CCC1(CC(C)C1)C#C       2.39496    1.154890    0.932050   0.6042   92.15 -0.2522  0.0567  0.3089  1406.8162  0.203490 -351.125064 -351.114768 -351.113824 -351.160018  39.131 -2196.465988 -2210.447516 -2223.488408 -2042.659139
104624  gdb_104625               CCC1(CC(C)C1)C#N       2.44891    1.150400    0.937110   3.9839   86.69 -0.2965  0.0389  0.3354  1381.6584  0.193354 -367.234553 -367.224610 -367.223666 -367.269377  36.976 -2116.567149 -2129.881008 -2142.328904 -1969.056099
104625  gdb_104626               CCC1(CC(C)N1)C#N       2.39918    1.263570    0.986550   4.9596   83.09 -0.2410  0.0278  0.2688  1298.9096  0.181844 -383.273610 -383.263774 -383.262830 -383.308223  36.478 -1992.471597 -2004.963419 -2016.818319 -1851.205516
104626  gdb_104627               CCC1(CC(C)O1)C#C       2.35670    1.279390    0.997780   1.5866   85.16 -0.2497  0.0327  0.2824  1306.8352  0.179451 -387.052699 -387.042622 -387.041678 -387.087784  37.541 -2014.723066 -2027.064286 -2038.919186 -1874.113359
104627  gdb_104628               CCC1(CC(C)O1)C#N       2.39384    1.274930    1.001550   4.2582   79.79 -0.2727  0.0139  0.2867  1283.5266  0.169182 -403.159921 -403.150178 -403.149234 -403.194773  35.509 -1933.401665 -1945.063292 -1956.325196 -1799.023122
104628  gdb_104629               CCC1(CC(O)C1)C#C       2.36657    1.279800    0.990190   1.4414   84.88 -0.2497  0.0517  0.3014  1281.0350  0.180097 -387.048318 -387.038383 -387.037439 -387.082728  37.817 -2011.973949 -2024.404275 -2036.259175 -1870.940674
104629  gdb_104630               CCC1(CC(O)C1)C#N       2.38339    1.284550    0.996080   4.0897   79.42 -0.2749  0.0332  0.3082  1253.9598  0.169984 -403.157586 -403.148033 -403.147088 -403.191809  35.633 -1931.936431 -1943.717285 -1954.978562 -1797.163186
104630  gdb_104631               CCC1(CN(C1)C)C#N       2.50281    1.182550    0.959130   4.4945   84.16 -0.2288  0.0355  0.2644  1339.0999  0.181615 -383.266252 -383.256428 -383.255484 -383.300995  35.872 -1987.854386 -2000.353737 -2012.208637 -1846.669881
104631  gdb_104632               CN1CC(C1)(CO)C#N       2.60496    1.174110    0.960680   3.6376   77.17 -0.2322  0.0234  0.2556  1289.0028  0.158460 -419.187702 -419.178208 -419.177263 -419.222268  34.346 -1802.230321 -1813.159018 -1823.827298 -1674.049685
104632  gdb_104633               CNC1(CC(C)C1)C#N       2.50585    1.178450    0.957490   4.4617   83.44 -0.2368  0.0297  0.2665  1340.0114  0.181932 -383.268813 -383.258996 -383.258051 -383.303439  36.410 -1989.461436 -2001.965181 -2013.819453 -1848.203513
104633  gdb_104634               CNC1(CC(O)C1)C#N       2.49037    1.335290    1.037290   4.5208   76.35 -0.2343  0.0295  0.2639  1197.5436  0.158768 -419.192421 -419.183087 -419.182143 -419.226287  34.855 -1805.191536 -1816.220634 -1826.889542 -1676.571644
104634  gdb_104635               CNC1(CN(C1)C)C#N       2.57619    1.207030    0.978290   4.9187   81.05 -0.2304  0.0265  0.2569  1299.9221  0.170201 -399.300174 -399.290486 -399.289542 -399.334704  35.290 -1860.536575 -1872.232087 -1883.493991 -1725.595784
104635  gdb_104636               COC1(CC(C)C1)C#C       2.50341    1.199220    0.965350   1.0426   85.32 -0.2520  0.0372  0.2892  1334.2139  0.179567 -387.040400 -387.030386 -387.029442 -387.075087  37.480 -2007.005333 -2019.386085 -2031.240985 -1866.145878
104636  gdb_104637               COC1(CC(C)C1)C#N       2.55245    1.196060    0.971160   3.4735   80.03 -0.2747  0.0186  0.2933  1308.9529  0.169270 -403.147957 -403.138262 -403.137318 -403.182528  35.470 -1925.894147 -1937.585895 -1948.847799 -1791.339275
104637  gdb_104638               COC1(CC(O)C1)C#C       2.61772    1.339280    1.053810   2.1355   78.08 -0.2526  0.0299  0.2825  1186.7371  0.156537 -422.964284 -422.954864 -422.953920 -422.998090  35.810 -1822.908625 -1833.884385 -1844.553293 -1694.611272
104638  gdb_104639               COC1(CC(O)C1)C#N       2.57141    1.205490    0.976240   2.5711   72.80 -0.2738  0.0148  0.2887  1249.2639  0.145642 -439.071129 -439.061698 -439.060754 -439.105463  34.301 -1741.350653 -1751.430330 -1761.506242 -1619.761999
104639  gdb_104640               CN1CC(C1)(C#C)OC       2.57559    1.223570    0.982790   1.4013   82.84 -0.2131  0.0356  0.2487  1296.9600  0.167742 -403.070598 -403.060701 -403.059757 -403.105155  36.433 -1877.350678 -1888.915669 -1900.177573 -1742.787021
104640  gdb_104641               CN1CC(C1)(C#N)OC       2.61842    1.220520    0.987590   2.8161   77.64 -0.2293  0.0168  0.2460  1272.2960  0.157381 -419.177239 -419.167641 -419.166697 -419.211706  34.465 -1795.664694 -1806.528130 -1817.197038 -1667.421935
104641  gdb_104642               OCC1(CC(O)C1)C#C       2.50200    1.278210    1.006680   1.7819   77.91 -0.2516  0.0419  0.2935  1221.9955  0.157052 -422.972556 -422.963010 -422.962066 -423.006646  36.175 -1828.099379 -1838.996073 -1849.664981 -1699.980239
104642  gdb_104643               OCC1(CC(O)C1)C#N       2.48669    1.291020    1.012540   3.2973   72.46 -0.2747  0.0244  0.2991  1195.7254  0.146793 -439.080479 -439.071263 -439.070318 -439.114450  34.116 -1747.217862 -1757.432453 -1767.507738 -1625.401422
104643  gdb_104644               CC1CC(CO)(C1)C=O       2.92377    1.061480    0.923870   3.2017   79.45 -0.2535 -0.0316  0.2219  1356.5244  0.180865 -424.228839 -424.219131 -424.218187 -424.263689  35.934 -1988.576649 -2001.148791 -2013.003691 -1847.563454
104644  gdb_104645               CC1CC(CO)(O1)C=O       2.39116    1.261600    1.002230   2.9172   71.95 -0.2411 -0.0308  0.2103  1252.7274  0.156138 -460.151599 -460.141751 -460.140807 -460.187056  35.041 -1803.774621 -1814.481179 -1825.150087 -1676.257262
104645  gdb_104646               CCC1(CC(C)C1)C=O       2.14128    1.234750    0.935180   2.5444   86.41 -0.2445 -0.0189  0.2256  1391.6204  0.203657 -388.302069 -388.291784 -388.290840 -388.337842  37.803 -2170.862365 -2184.850169 -2197.891061 -2017.313423
104646  gdb_104647               CCC1(CC(C)O1)C=O       2.55897    1.218880    0.983560   2.8099   79.24 -0.2413 -0.0301  0.2112  1301.9451  0.179354 -424.232586 -424.222459 -424.221515 -424.268194  36.463 -1990.927925 -2003.237141 -2015.092041 -1850.390382
104647  gdb_104648               CCC1(CC(O)C1)C=O       2.15304    1.251690    0.942790   1.4232   79.09 -0.2477 -0.0220  0.2256  1329.5951  0.179954 -424.226483 -424.216381 -424.215437 -424.262311  36.714 -1987.098237 -1999.423142 -2011.278042 -1846.698746
104648  gdb_104649               CN1CC(C1)(CO)C=O       3.01095    1.090470    0.945040   3.0917   77.04 -0.2274 -0.0404  0.1870  1312.1854  0.169341 -440.262443 -440.252962 -440.252018 -440.296813  34.737 -1861.059290 -1872.884697 -1884.146601 -1726.122264
104649  gdb_104650               CNC1(CN(C1)C)C=O       2.81822    1.130830    0.950790   1.7526   80.92 -0.2143 -0.0298  0.1845  1331.4683  0.180782 -420.371658 -420.361730 -420.360786 -420.406486  36.043 -1917.321747 -1929.755210 -1941.610110 -1775.934556
104650  gdb_104651               COC1(CC(C)C1)C=O       2.30875    1.267070    0.999220   1.6635   79.66 -0.2404 -0.0290  0.2113  1301.1483  0.179535 -424.220407 -424.210439 -424.209495 -424.255328  36.340 -1983.285493 -1995.694483 -2007.549383 -1842.316851
104651  gdb_104652               COC1(CC(O)C1)C=O       2.32853    1.274240    0.999690   2.9138   72.16 -0.2469 -0.0343  0.2125  1244.5665  0.156073 -460.144120 -460.134483 -460.133539 -460.178725  35.099 -1799.081481 -1809.920444 -1820.589352 -1671.029484
104652  gdb_104653               CN1CC(C1)(C=O)OC       2.30586    1.310910    1.014040   1.1125   77.15 -0.2167 -0.0362  0.1805  1266.2236  0.167801 -440.249392 -440.239505 -440.238561 -440.284487  35.246 -1852.869670 -1864.440308 -1875.702212 -1718.387588
104653  gdb_104654               OCC1(CC(O)C1)C=O       2.97286    1.056550    0.921090   1.9404   72.05 -0.2588 -0.0368  0.2219  1300.5437  0.157465 -460.152902 -460.143564 -460.142620 -460.187228  34.665 -1804.592265 -1815.618853 -1826.287761 -1676.365193
104654  gdb_104655                CC1C(C)C1(CO)CO       2.06847    1.219460    1.111660   2.4299   81.89 -0.2492  0.0596  0.3087  1298.2797  0.204403 -425.410591 -425.399873 -425.398929 -425.445939  39.636 -2102.285044 -2116.000509 -2129.041401 -1948.213387
104655  gdb_104656                CC1C(O)C1(CO)CO       2.16330    1.290840    1.132130   3.7500   74.66 -0.2470  0.0552  0.3022  1224.5637  0.181125 -461.337071 -461.326818 -461.325874 -461.371870  38.061 -1919.817350 -1932.046873 -1943.901773 -1778.516128
104656  gdb_104657                CC1N(C)C1(CO)CO       2.16238    1.276690    1.165240   2.4160   78.47 -0.2272  0.0685  0.2957  1237.2507  0.192579 -441.445858 -441.435286 -441.434341 -441.481362  38.658 -1975.811233 -1988.729133 -2001.176402 -1828.214841
104657  gdb_104658                CCC1(CC)C(C)C1C       1.77646    1.296300    1.028000   0.0656   96.09 -0.2490  0.0763  0.3253  1432.2687  0.250117 -353.560051 -353.548405 -353.547461 -353.596397  43.228 -2468.739005 -2485.427607 -2500.840483 -2289.063726
104658  gdb_104659                CCC1(CC)C(C)C1O       1.83399    1.316170    1.036460   1.2559   88.78 -0.2370  0.0597  0.2967  1374.9723  0.226625 -389.484933 -389.473591 -389.472647 -389.521086  41.886 -2285.268551 -2300.370183 -2314.597067 -2118.587101
104659  gdb_104660                CCC1(CC)C(O)C1O       1.88928    1.347680    1.050800   1.9895   81.66 -0.2271  0.0539  0.2809  1315.5614  0.203349 -425.408161 -425.397366 -425.396422 -425.443745  40.198 -2100.760197 -2114.427344 -2127.468236 -1946.836632
104660  gdb_104661                CCC1(CO)C(C)C1C       1.80547    1.310490    1.041990   1.1898   89.35 -0.2509  0.0724  0.3233  1374.3311  0.226692 -389.482200 -389.470712 -389.469768 -389.518831  41.918 -2283.553569 -2298.563584 -2312.790469 -2117.172068
104661  gdb_104662                CCC1(CO)C(C)C1O       1.99530    1.245500    1.112320   1.7096   81.95 -0.2438  0.0701  0.3139  1302.2861  0.203301 -425.406021 -425.394960 -425.394016 -425.441810  40.556 -2099.417328 -2112.917557 -2125.958449 -1945.622402
104662  gdb_104663                CCC1(CO)C(C)N1C       1.76101    1.436150    1.066020   2.2832   85.60 -0.2208  0.0741  0.2949  1322.5901  0.215371 -405.519705 -405.508635 -405.507691 -405.555537  40.645 -2158.484123 -2172.867257 -2186.501145 -1997.978616
104663  gdb_104664                CCC1(CO)C(O)C1O       1.85801    1.385330    1.060640   1.1915   74.46 -0.2318  0.0519  0.2837  1260.3312  0.179969 -461.330035 -461.319456 -461.318512 -461.365452  38.903 -1915.402197 -1927.427151 -1939.282052 -1774.488775
104664  gdb_104665                CCC1(OC)C(C)C1C       1.81559    1.368010    1.074250   1.0727   89.33 -0.2362  0.0765  0.3127  1356.9790  0.225762 -389.478124 -389.466611 -389.465667 -389.514384  41.820 -2280.995843 -2295.990170 -2310.217054 -2114.381535
104665  gdb_104666                CCC1(OC)C(C)C1O       1.87191    1.383990    1.096080   1.0753   82.22 -0.2375  0.0689  0.3064  1297.6309  0.202417 -425.401801 -425.390692 -425.389748 -425.437568  40.418 -2096.769240 -2110.239348 -2123.280240 -1942.960509
104666  gdb_104667                CCC1(OC)C(O)C1O       1.92500    1.424660    1.098320   1.1673   74.86 -0.2224  0.0491  0.2716  1241.7476  0.179175 -461.323563 -461.312954 -461.312009 -461.358880  38.767 -1911.340958 -1923.347088 -1935.201360 -1770.364786
104667  gdb_104668                COC1(CO)C(C)C1C       2.07404    1.258240    1.169120   1.4569   82.77 -0.2325  0.0684  0.3009  1277.1976  0.202522 -425.399261 -425.387992 -425.387048 -425.435237  40.438 -2095.175367 -2108.545074 -2121.585966 -1941.497786
104668  gdb_104669                COC1(CO)C(C)C1O       2.12538    1.281580    1.159420   2.0970   75.08 -0.2275  0.0557  0.2832  1230.8582  0.179150 -461.319910 -461.308982 -461.308038 -461.356155  38.917 -1909.048668 -1920.854622 -1932.709522 -1768.654824
104669  gdb_104670                COC1(CO)C(O)C1O       2.10110    1.395440    1.131610   1.3418   67.81 -0.2277  0.0460  0.2737  1174.3977  0.156252 -497.242987 -497.232792 -497.231848 -497.277914  36.987 -1724.445560 -1734.933746 -1745.602654 -1596.339598
104670  gdb_104671                OCC1(CO)C(O)C1O       2.21206    1.305940    1.146050   3.1254   67.25 -0.2427  0.0362  0.2789  1167.4677  0.157949 -497.258655 -497.248952 -497.248008 -497.292851  36.390 -1734.277371 -1745.074291 -1755.743199 -1605.712700
104671  gdb_104672                CCC1(CC)C2CC1C2       1.85290    1.724850    1.109620   0.1410   92.39 -0.2775  0.0870  0.3644  1258.2674  0.229822 -352.304691 -352.295369 -352.294424 -352.338455  37.027 -2308.840927 -2325.210754 -2339.437011 -2140.916381
104672  gdb_104673                CCC1(CC)C2CC1O2       1.91191    1.697370    1.109470   1.8626   85.03 -0.2333  0.0833  0.3166  1225.0312  0.204715 -388.222279 -388.212860 -388.211916 -388.256556  36.251 -2120.793422 -2135.324648 -2148.365540 -1966.305727
104673  gdb_104674                CCC1(CO)C2CC1C2       1.96434    1.680610    1.123980   1.2771   85.72 -0.2613  0.0728  0.3341  1204.9116  0.206316 -388.226609 -388.217445 -388.216501 -388.260455  35.765 -2123.510536 -2138.201777 -2151.242669 -1968.752384
104674  gdb_104675                CCC1(CO)C2CC1O2       2.03255    1.639460    1.114480   1.5765   77.82 -0.2373  0.0669  0.3042  1175.2673  0.181546 -424.145300 -424.136172 -424.135228 -424.179222  34.896 -1936.155174 -1949.091272 -1960.946172 -1794.559651
104675  gdb_104676                CCC1(OC)C2CC1C2       2.16480    1.660490    1.168720   1.0373   85.66 -0.2479  0.0876  0.3355  1182.1538  0.205575 -388.229881 -388.220681 -388.219737 -388.263785  35.590 -2125.563746 -2140.232396 -2153.273288 -1970.841989
104676  gdb_104677                CCC1(OC)C2CC1O2       2.14567    1.741490    1.156790   1.2319   78.76 -0.2345  0.0796  0.3140  1146.8673  0.180752 -424.139287 -424.130139 -424.129195 -424.173423  34.704 -1932.381963 -1945.305510 -1957.160410 -1790.920726
104677  gdb_104678                COC1(CO)C2CC1C2       2.28640    1.642580    1.183710   2.2444   78.37 -0.2492  0.0805  0.3297  1125.8937  0.182618 -424.153226 -424.144479 -424.143535 -424.186614  33.885 -1941.128810 -1954.303989 -1966.158889 -1799.198197
104678  gdb_104679                COC1(CO)C2CC1N2       2.06443    1.812990    1.145790   2.0128   74.83 -0.2207  0.0552  0.2759  1118.6495  0.170877 -440.183000 -440.174079 -440.173135 -440.216966  33.609 -1811.208092 -1823.384904 -1834.646808 -1676.017553
104679  gdb_104680                COC1(CO)C2CC1O2       2.29083    1.658760    1.180890   3.1906   71.11 -0.2402  0.0637  0.3040  1093.4031  0.157514 -460.067431 -460.058597 -460.057653 -460.101196  33.105 -1750.958443 -1762.301296 -1772.970204 -1622.379339
104680  gdb_104681                OCC1(CO)C2CC1C2       2.08538    1.644060    1.142130   1.1174   78.97 -0.2537  0.0743  0.3280  1150.8364  0.182964 -424.148971 -424.139999 -424.139055 -424.182739  34.481 -1938.458760 -1951.492749 -1963.347649 -1796.766600
104681  gdb_104682                OCC1(CO)C2CC1O2       2.72359    1.393760    1.094420   1.9686   70.71 -0.2399  0.0508  0.2907  1133.4492  0.158779 -460.067638 -460.059080 -460.058135 -460.101084  32.958 -1751.088337 -1762.604383 -1773.272663 -1622.309058
104682  gdb_104683                OCC1(CO)C2CN1C2       2.50026    1.590610    1.222160   3.5045   74.81 -0.2429  0.0540  0.2969  1079.8958  0.172673 -440.177578 -440.169379 -440.168434 -440.210472  32.337 -1807.805738 -1820.435612 -1831.696888 -1671.942510
104683  gdb_104684                CCC1(CC)C2CCC12       2.20478    1.358900    1.041150   0.1649   92.38 -0.2452  0.0824  0.3277  1324.7919  0.228943 -352.334984 -352.325115 -352.324171 -352.369809  38.068 -2327.850057 -2343.876637 -2358.103521 -2160.591298
104684  gdb_104685                CCC1(CC)C2COC12       2.29596    1.363230    1.043100   1.6272   85.14 -0.2283  0.0777  0.3060  1279.8512  0.205002 -388.250936 -388.241330 -388.240386 -388.285427  36.463 -2138.775948 -2153.189829 -2166.230721 -1984.422539
104685  gdb_104686                CCC1(CO)C2CCC12       2.20310    1.398440    1.058770   1.3116   85.52 -0.2475  0.0727  0.3202  1263.4605  0.205578 -388.256784 -388.247161 -388.246217 -388.291084  36.765 -2142.445620 -2156.848834 -2169.889726 -1987.972357
104686  gdb_104687                CCC1(CO)C2CCN12       2.39919    1.416240    1.143430   2.6209   81.42 -0.2354  0.0789  0.3143  1191.9600  0.194793 -404.299745 -404.290625 -404.289680 -404.333331  35.293 -2020.799863 -2034.629534 -2047.076803 -1872.255933
104687  gdb_104688                CCC1(CO)C2COC12       2.45519    1.343270    1.080510   1.8712   78.15 -0.2342  0.0681  0.3023  1212.6749  0.181612 -424.171203 -424.161870 -424.160925 -424.205277  35.178 -1952.409540 -1965.216998 -1977.071271 -1810.909398
104688  gdb_104689                CCC1(OC)C2CCC12       2.30840    1.423000    1.086560   1.0179   85.56 -0.2386  0.0846  0.3232  1250.1121  0.204707 -388.250638 -388.240956 -388.240012 -388.285013  36.660 -2138.588950 -2152.955141 -2165.996033 -1984.162750
104689  gdb_104690                CCC1(OC)C2COC12       2.38858    1.437350    1.089810   2.1876   78.35 -0.2304  0.0764  0.3068  1204.9344  0.180595 -424.165407 -424.155934 -424.154989 -424.199766  35.118 -1948.772498 -1961.492105 -1973.346378 -1807.451196
104690  gdb_104691                COC1(CO)C2CCC12       2.49984    1.415190    1.130180   2.1043   78.14 -0.2483  0.0737  0.3220  1176.3428  0.181828 -424.177779 -424.168469 -424.167525 -424.211772  34.949 -1956.536039 -1969.357930 -1981.212830 -1814.985069
104691  gdb_104692                COC1(CO)C2COC12       2.76128    1.412090    1.142600   1.2065   71.03 -0.2322  0.0653  0.2975  1120.5684  0.157738 -460.088896 -460.079802 -460.078857 -460.122773  33.506 -1764.427924 -1775.607624 -1786.275905 -1635.919101
104692  gdb_104693                OCC1(CO)C2CCC12       2.61070    1.345250    1.106020   3.0944   78.55 -0.2392  0.0583  0.2975  1185.6143  0.182963 -424.182878 -424.173839 -424.172895 -424.216472  34.787 -1959.735707 -1972.727654 -1984.582554 -1817.934361
104693  gdb_104694                OCC1(CO)C2CCN12       2.59256    1.422000    1.172840   2.6452   74.36 -0.2429  0.0734  0.3164  1128.1493  0.172136 -440.225686 -440.217135 -440.216191 -440.258756  33.198 -1837.993941 -1850.402932 -1861.664836 -1702.241154
104694  gdb_104695                OCC1(CO)C2COC12       2.68840    1.340320    1.104410   2.4047   70.85 -0.2441  0.0574  0.3015  1147.7983  0.159267 -460.100076 -460.091432 -460.090488 -460.133375  32.921 -1771.443474 -1782.905554 -1793.574462 -1642.571951
104695  gdb_104696               CCC1(CC(=O)C1)OC       2.51519    1.183150    0.963520   3.1066   79.10 -0.2404 -0.0192  0.2213  1311.5936  0.179182 -424.230568 -424.220630 -424.219685 -424.265501  36.791 -1989.661612 -2002.089427 -2013.943700 -1848.700500
104696  gdb_104697               CCC1(CC)CC(=N)O1       2.01086    1.409390    1.028130   2.9833   83.54 -0.2564  0.0314  0.2878  1295.8852  0.192838 -404.367927 -404.357994 -404.357050 -404.402941  37.069 -2063.584682 -2076.904188 -2089.352084 -1915.936834
104697  gdb_104698               CCC1(CC(=O)C1)CC       2.35787    1.142540    0.921680   3.0419   85.79 -0.2377 -0.0163  0.2215  1389.7331  0.203297 -388.312085 -388.301920 -388.300976 -388.347646  38.234 -2177.147496 -2191.210600 -2204.251492 -2023.465521
104698  gdb_104699               CCC1(CC(=O)N1)CC       2.00073    1.348490    0.983800   4.0257   82.64 -0.2436  0.0383  0.2820  1324.2017  0.192674 -404.386141 -404.375946 -404.375002 -404.421787  37.679 -2075.014131 -2088.169229 -2100.617125 -1927.762869
104699  gdb_104700               CCC1(CC(=O)O1)CC       1.82044    1.658850    1.025450   4.1934   78.07 -0.2688  0.0139  0.2828  1254.4568  0.180775 -424.272465 -424.262685 -424.261741 -424.307377  36.101 -2015.952356 -2028.479318 -2040.334218 -1874.978067
104700  gdb_104701               CCC1(CO)CC(=N)O1       2.36332    1.261010    0.982420   1.6567   76.62 -0.2619  0.0240  0.2859  1278.1569  0.169802 -440.291918 -440.282408 -440.281463 -440.326496  35.399 -1879.555117 -1891.362327 -1902.623603 -1744.748614
104701  gdb_104702               CCC1(CC(=O)C1)CO       2.41600    1.161960    0.938940   3.1027   79.08 -0.2384 -0.0160  0.2224  1327.8020  0.179989 -424.234914 -424.224980 -424.224036 -424.270083  36.879 -1992.388766 -2004.819091 -2016.673991 -1851.575746
104702  gdb_104703               CCC1(CO)CC(=O)N1       2.48597    1.180020    0.949930   4.3228   75.86 -0.2439  0.0387  0.2826  1300.5288  0.169283 -440.309656 -440.299743 -440.298799 -440.344987  36.283 -1890.685872 -1902.240195 -1913.502099 -1756.351883
104703  gdb_104704               CCC1(CO)CC(=O)O1       2.11440    1.413960    1.047150   3.7641   71.25 -0.2740  0.0101  0.2841  1215.8593  0.157718 -460.197279 -460.187929 -460.186985 -460.231634  34.501 -1832.439232 -1843.458290 -1854.127198 -1704.230358
104704  gdb_104705               COC1(CC(=O)C1)CO       2.56271    1.200740    0.975970   3.3946   72.07 -0.2468 -0.0249  0.2219  1253.2307  0.156164 -460.153532 -460.144001 -460.143056 -460.188116  35.135 -1804.987595 -1815.893074 -1826.561355 -1676.922421
104705  gdb_104706               OCC1(CO)CC(=N)O1       2.94208    1.133710    0.976170   1.6941   69.25 -0.2608  0.0212  0.2820  1239.2749  0.146712 -476.212630 -476.203487 -476.202543 -476.247093  33.775 -1693.467951 -1703.727723 -1713.803635 -1571.704222
104706  gdb_104707               C1C(=O)CC1(CO)CO       2.73744    1.111790    0.984060   4.6447   72.18 -0.2431 -0.0208  0.2223  1256.3937  0.157138 -460.161307 -460.151931 -460.150987 -460.195996  34.959 -1809.866478 -1820.869221 -1831.538129 -1681.867192
104707  gdb_104708               C1C(=O)NC1(CO)CO       2.71813    1.158520    1.031360   2.8062   68.49 -0.2526  0.0162  0.2688  1208.7674  0.147329 -476.235359 -476.226428 -476.225483 -476.269091  33.659 -1707.730603 -1718.123407 -1728.198692 -1585.508165
104708  gdb_104709               C1C(=O)OC1(CO)CO       2.93803    1.136990    0.975640   2.2354   64.16 -0.2766  0.0033  0.2798  1216.0078  0.134657 -496.117359 -496.108373 -496.107429 -496.151744  32.786 -1645.955479 -1655.425218 -1664.908134 -1530.880369
104709  gdb_104710                CC1CC(C1)(CO)CO       2.63116    1.063780    0.938450   3.1972   82.01 -0.2432  0.0580  0.3011  1390.9560  0.204854 -425.413832 -425.403693 -425.402749 -425.448757  38.328 -2104.318801 -2118.397593 -2131.438485 -1949.981707
104710  gdb_104711                CC1CC(CO)(CO)O1       2.76980    1.109900    0.960690   2.2978   74.33 -0.2425  0.0674  0.3099  1323.4819  0.181192 -461.344200 -461.334351 -461.333407 -461.379400  36.553 -1924.290861 -1936.773898 -1948.628798 -1783.241271
104711  gdb_104712                CCC1(CC(C)C1)OC       2.35124    1.188200    0.959660   0.9855   88.91 -0.2403  0.0805  0.3208  1404.8050  0.226939 -389.482791 -389.472103 -389.471159 -389.518312  40.052 -2283.924427 -2299.436449 -2313.663334 -2116.846391
104712  gdb_104713                CCC1(CC(O)C1)OC       2.50879    1.115910    0.920390   2.2021   81.70 -0.2470  0.0718  0.3188  1390.7494  0.203277 -425.408070 -425.397638 -425.396694 -425.443241  38.971 -2100.703094 -2114.598026 -2127.638918 -1946.520368
104713  gdb_104714                CCC1(CC(C1)C)CC       2.29010    1.089390    0.883050   0.0900   95.96 -0.2716  0.0775  0.3492  1526.2805  0.250842 -353.564485 -353.553541 -353.552597 -353.600169  41.636 -2471.521380 -2488.650493 -2504.063369 -2291.430690
104714  gdb_104715                CCC1(CC)CC(C)O1       2.05825    1.319350    1.001200   1.3917   88.87 -0.2389  0.0846  0.3234  1377.4687  0.227056 -389.497533 -389.486829 -389.485885 -389.533123  40.093 -2293.175165 -2308.677147 -2322.904031 -2126.140427
104715  gdb_104716                CCC1(CC(C1)O)CC       2.32530    1.083700    0.879910   1.5839   88.25 -0.2534  0.0717  0.3251  1469.9552  0.227413 -389.489080 -389.478453 -389.477509 -389.524393  40.430 -2287.870831 -2303.421132 -2317.648016 -2120.662273
104716  gdb_104717                CCC1(CN(C1)C)OC       2.49567    1.155570    0.941530   0.9100   86.63 -0.2111  0.0805  0.2916  1404.7783  0.215293 -405.518027 -405.507452 -405.506508 -405.553325  38.960 -2157.431163 -2172.124914 -2185.758802 -1996.590566
104717  gdb_104718                CCC1(CO)CC(C)C1       2.34246    1.101810    0.895470   1.3355   89.10 -0.2613  0.0721  0.3334  1466.1407  0.227269 -389.487554 -389.476747 -389.475803 -389.523402  40.405 -2286.913252 -2302.350601 -2316.577485 -2120.040412
104718  gdb_104719                CCC1(CO)CC(C)O1       2.04478    1.364810    1.028990   2.4397   81.55 -0.2449  0.0771  0.3220  1306.8381  0.204296 -425.423083 -425.412962 -425.412018 -425.457878  38.190 -2110.123887 -2124.213974 -2137.254866 -1955.705217
104719  gdb_104720                CCC1(CO)CC(O)C1       2.38017    1.096100    0.892290   1.5972   81.46 -0.2539  0.0681  0.3220  1410.2041  0.203891 -425.412145 -425.401682 -425.400738 -425.447580  39.159 -2103.260193 -2117.135672 -2130.176564 -1949.243129
104720  gdb_104721                COC1(CO)CC(C)C1       2.49797    1.135540    0.931980   2.0399   82.09 -0.2477  0.0801  0.3278  1387.8786  0.203914 -425.409031 -425.398711 -425.397767 -425.444234  38.429 -2101.306130 -2115.271343 -2128.312235 -1947.143484
104721  gdb_104722                COC1(CO)CC(O)C1       2.52514    1.133370    0.929730   2.5101   74.47 -0.2532  0.0748  0.3280  1331.4000  0.180449 -461.332964 -461.322966 -461.322022 -461.367844  37.205 -1917.240170 -1929.629708 -1941.484608 -1775.989777
104722  gdb_104723                CN1CC(C1)(CO)OC       2.59973    1.152430    0.950650   1.7456   79.47 -0.2114  0.0749  0.2863  1349.3237  0.192080 -441.438480 -441.428212 -441.427268 -441.473916  37.365 -1971.181472 -1984.290135 -1996.738031 -1823.542409
104723  gdb_104724                C1C(CC1(CO)CO)O       2.69774    1.048240    0.928950   2.5652   74.22 -0.2563  0.0527  0.3090  1339.0737  0.181828 -461.339428 -461.329807 -461.328862 -461.373664  36.765 -1921.296389 -1933.922497 -1945.776770 -1779.641879
104724  gdb_104725                CC1(CC1(CO)CO)C       2.31694    1.264640    0.960110   3.1813   82.70 -0.2427  0.0586  0.3013  1330.1956  0.203751 -425.407899 -425.397165 -425.396221 -425.443168  40.204 -2100.595790 -2114.301214 -2127.342106 -1946.474560
104725  gdb_104726              CC1(C(N1)(CO)CO)C       2.34235    1.309370    0.983060   2.6653   78.63 -0.2477  0.0656  0.3132  1289.5436  0.193053 -441.457561 -441.447219 -441.446275 -441.492547  38.741 -1983.154971 -1996.217198 -2008.665094 -1835.233529
104726  gdb_104727              CC1(C(O1)(CO)CO)C       2.42800    1.287750    0.980890   2.9396   74.70 -0.2557  0.0654  0.3211  1278.7207  0.179879 -461.341770 -461.331456 -461.330512 -461.376721  38.397 -1922.766015 -1934.957259 -1946.812160 -1781.560174
104727  gdb_104728                CC1(O)CC1(CO)CO       1.91509    1.481970    0.984050   2.0504   74.84 -0.2261  0.0559  0.2820  1264.4734  0.179835 -461.334057 -461.323498 -461.322554 -461.369644  39.087 -1917.926038 -1929.963543 -1941.818443 -1777.119293
104728  gdb_104729                CCC1(CC1(C)C)CC       1.89993    1.336730    1.002950   0.0688   96.24 -0.2497  0.0760  0.3257  1414.0761  0.249809 -353.560007 -353.548475 -353.547531 -353.596271  43.449 -2468.711395 -2485.471533 -2500.884409 -2288.984660
104729  gdb_104730                CCC1(CC)CC1(C)O       1.92686    1.367270    1.025570   1.3196   89.27 -0.2437  0.0711  0.3147  1355.4871  0.225998 -389.488937 -389.477670 -389.476726 -389.524868  42.368 -2287.781097 -2302.929792 -2317.156676 -2120.960340
104730  gdb_104731              CCC1(C(O1)(C)C)CC       1.78978    1.471540    1.010430   1.6725   88.94 -0.2507  0.0774  0.3281  1370.1663  0.225481 -389.495594 -389.484200 -389.483255 -389.531687  42.137 -2291.958425 -2307.027426 -2321.253682 -2125.239324
104731  gdb_104732                CCC1(CC1(C)C)OC       2.07057    1.371950    1.046660   1.0863   89.46 -0.2329  0.0764  0.3093  1335.4353  0.225843 -389.479543 -389.468354 -389.467410 -389.514979  41.858 -2281.886278 -2297.083918 -2311.310802 -2114.754903
104732  gdb_104733                CCC1(CC1(C)O)OC       2.11579    1.385920    1.063860   1.5744   82.01 -0.2217  0.0689  0.2906  1281.9894  0.202340 -425.406385 -425.395585 -425.394640 -425.441460  40.489 -2099.645742 -2113.309750 -2126.350015 -1945.402774
104733  gdb_104734                CCC1(CO)CC1(C)C       1.92406    1.356650    1.014970   1.3156   89.35 -0.2554  0.0710  0.3264  1355.6073  0.226226 -389.482053 -389.470661 -389.469717 -389.518381  42.242 -2283.461325 -2298.531582 -2312.758466 -2116.889689
104734  gdb_104735                CCC1(CO)CC1(C)O       1.93195    1.394850    1.031590   0.9900   82.28 -0.2445  0.0712  0.3157  1301.2161  0.202522 -425.410479 -425.399406 -425.398462 -425.446197  41.134 -2102.214763 -2115.707462 -2128.748354 -1948.375284
104735  gdb_104736                CCC1(CO)NC1(C)C       2.15890    1.327560    0.965460   2.9069   86.54 -0.2319  0.0624  0.2943  1354.0282  0.214893 -405.526494 -405.515236 -405.514292 -405.562786  41.398 -2162.744281 -2177.009444 -2190.643332 -2002.527429
104736  gdb_104737                CCC1(CO)OC1(C)C       1.84528    1.461830    1.018310   2.2363   81.65 -0.2540  0.0758  0.3299  1315.8119  0.202553 -425.418841 -425.407886 -425.406942 -425.454554  40.449 -2107.461994 -2121.028738 -2134.069630 -1953.619377
104737  gdb_104738                COC1(CO)CC1(C)C       2.20924    1.366990    1.000680   1.4321   83.30 -0.2386  0.0694  0.3081  1305.4526  0.202217 -425.399811 -425.388704 -425.387760 -425.435601  40.673 -2095.520497 -2108.991861 -2122.032753 -1941.726199
104738  gdb_104739                COC1(CO)CC1(C)O       2.24856    1.376030    1.011370   2.7759   75.63 -0.2369  0.0691  0.3060  1253.9851  0.178496 -461.328414 -461.317627 -461.316683 -461.363632  39.627 -1914.385004 -1926.279438 -1938.134338 -1773.346709
104739  gdb_104740                 CCC1(CC)CC1C#C       2.01278    1.174300    0.990710   0.9312   92.89 -0.2369  0.0517  0.2886  1391.4586  0.203249 -351.122721 -351.112107 -351.111163 -351.158240  39.848 -2194.995734 -2208.777714 -2221.818606 -2041.543428
104740  gdb_104741                 CCC1(CC)CC1C#N       2.02089    1.184140    0.996970   4.3706   87.21 -0.2791  0.0329  0.3120  1360.1706  0.193130 -367.231612 -367.221386 -367.220442 -367.266952  37.636 -2114.721645 -2127.857919 -2140.305815 -1967.534389
104741  gdb_104742                 CCC1(CC)NC1C#C       2.58487    1.139200    0.929870   1.8547   89.35 -0.2397  0.0367  0.2764  1372.5897  0.191845 -367.160721 -367.150234 -367.149290 -367.196154  38.965 -2070.236905 -2083.209398 -2095.657294 -1923.108007
104742  gdb_104743                 CCC1(CC)NC1C#N       2.61337    1.140700    0.929950   5.0000   83.77 -0.2680  0.0166  0.2846  1347.1348  0.181560 -383.267911 -383.257777 -383.256833 -383.303166  36.901 -1988.895423 -2001.200247 -2013.055147 -1848.032203
104743  gdb_104744                 CCC1(CC)OC1C#C       2.64166    1.134390    0.921590   1.6686   85.78 -0.2562  0.0218  0.2779  1362.1464  0.179111 -387.045901 -387.035489 -387.034545 -387.081388  38.235 -2010.457260 -2022.588264 -2034.443164 -1870.099812
104744  gdb_104745                 CCC1(CC)OC1C#N       2.68671    1.162230    0.946050   4.0032   79.92 -0.2900 -0.0013  0.2887  1314.3649  0.168708 -403.150781 -403.140696 -403.139752 -403.186103  36.224 -1927.666232 -1939.113252 -1950.375156 -1793.582619
104745  gdb_104746                 CCC1(CC1C#C)OC       2.17163    1.201890    1.013010   0.7546   86.10 -0.2319  0.0494  0.2813  1323.1477  0.179016 -387.039183 -387.028739 -387.027795 -387.074506  38.411 -2006.241654 -2018.352578 -2030.207478 -1865.781295
104746  gdb_104747                 CCC1(CC1C#N)OC       2.18621    1.207890    1.019300   3.5715   80.62 -0.2629  0.0301  0.2931  1292.8230  0.168877 -403.147512 -403.137465 -403.136521 -403.182604  36.222 -1925.614905 -1937.085770 -1948.347674 -1791.386965
104747  gdb_104748                 CCC1(CO)CC1C#C       2.53168    1.161720    0.916340   1.0944   85.37 -0.2414  0.0454  0.2869  1336.7888  0.179862 -387.043902 -387.033483 -387.032539 -387.079314  38.580 -2009.202869 -2021.329481 -2033.184381 -1868.798358
104748  gdb_104749                 CCC1(CO)CC1C#N       2.07730    1.310530    0.974060   4.7785   79.95 -0.2776  0.0289  0.3065  1284.2832  0.169920 -403.153587 -403.143664 -403.142720 -403.188437  36.293 -1929.427023 -1940.975698 -1952.237602 -1795.047225
104749  gdb_104750                 CCC1(CO)NC1C#C       2.20260    1.295460    0.958300   3.0845   82.20 -0.2362  0.0394  0.2755  1296.9857  0.168534 -403.084964 -403.074684 -403.073740 -403.120105  37.669 -1886.365473 -1897.690127 -1908.952031 -1752.168280
104750  gdb_104751                 CCC1(CO)NC1C#N       2.23937    1.300360    0.961770   6.1254   76.72 -0.2656  0.0195  0.2850  1268.4729  0.158193 -419.192851 -419.182911 -419.181967 -419.227926  35.587 -1805.461365 -1816.110192 -1826.779100 -1677.600131
104751  gdb_104752                 CCC1(CO)OC1C#C       2.70792    1.158230    0.940690   1.4374   78.05 -0.2575  0.0147  0.2722  1290.9763  0.155967 -422.968011 -422.957941 -422.956997 -423.003224  36.691 -1825.247351 -1835.815230 -1846.484138 -1697.832904
104752  gdb_104753                 CCC1(CO)OC1C#N       2.73173    1.160710    0.940860   2.7840   72.79 -0.2828 -0.0077  0.2751  1265.6318  0.145553 -439.072401 -439.062655 -439.061711 -439.107495  34.703 -1742.148844 -1752.030856 -1762.106768 -1621.037097
104753  gdb_104754                 CNC1(CO)CC1C#N       2.72144    1.187300    0.951830   5.4114   77.10 -0.2341  0.0306  0.2647  1261.4770  0.158178 -419.189828 -419.179826 -419.178882 -419.224962  35.840 -1803.564405 -1814.174327 -1824.843235 -1675.740194
104754  gdb_104755                 COC1(CO)CC1C#C       2.86037    1.181830    0.958690   1.3884   78.71 -0.2389  0.0412  0.2802  1260.1589  0.156091 -422.959061 -422.949059 -422.948114 -422.993779  36.763 -1819.631145 -1830.241695 -1840.909976 -1691.906081
104755  gdb_104756                 COC1(CO)CC1C#N       2.28898    1.316740    1.008500   4.5417   73.40 -0.2595  0.0274  0.2869  1217.3111  0.145686 -439.065971 -439.056234 -439.055289 -439.100632  34.879 -1738.113961 -1748.001621 -1758.076905 -1616.730503
104756  gdb_104757                 OCC1(CO)CC1C#C       2.81726    1.088680    0.914480   3.2738   79.20 -0.2442  0.0381  0.2823  1311.6717  0.157040 -422.968760 -422.958915 -422.957970 -423.003325  36.655 -1825.717355 -1836.426424 -1847.094704 -1697.896282
104757  gdb_104758                 OCC1(CO)CC1C#N       2.82219    1.096120    0.920940   5.9212   73.61 -0.2650  0.0202  0.2853  1279.6843  0.146795 -439.076238 -439.066759 -439.065814 -439.110648  34.508 -1744.556596 -1754.606153 -1764.681437 -1623.015633
104758  gdb_104759                 OCC1(CO)NC1C#C       2.94259    1.094880    0.915960   1.6381   75.11 -0.2552  0.0256  0.2808  1287.1379  0.146348 -439.012299 -439.002840 -439.001896 -439.046612  35.155 -1704.434298 -1714.496405 -1724.572317 -1582.832467
104759  gdb_104760                 OCC1(CO)NC1C#N       2.94343    1.101460    0.917960   2.4911   69.71 -0.2750  0.0046  0.2796  1258.3225  0.135886 -455.117721 -455.108571 -455.107626 -455.151924  33.205 -1621.983381 -1631.350208 -1640.832496 -1506.689897
104760  gdb_104761                 OCC1(CO)OC1C#C       3.01815    1.098720    0.915770   2.7719   71.42 -0.2578  0.0083  0.2661  1271.8779  0.133224 -458.892109 -458.882646 -458.881701 -458.926509  34.673 -1641.284930 -1650.455974 -1659.938263 -1526.475256
104761  gdb_104762                 OCC1(CO)OC1C#N       3.01362    1.106390    0.917950   1.5450   66.17 -0.2745 -0.0144  0.2601  1243.1729  0.122751 -474.995416 -474.986276 -474.985332 -475.029652  32.727 -1557.506831 -1565.991380 -1574.881300 -1448.971619
104762  gdb_104763                 CCC1(CC)CC1C=O       2.06225    1.083010    0.920060   3.4126   87.76 -0.2419 -0.0155  0.2264  1444.4490  0.203475 -388.301333 -388.290796 -388.289852 -388.337166  38.585 -2170.400519 -2184.230190 -2197.271082 -2016.889227
104763  gdb_104764                 CCC1(CN1C=O)CC       2.11100    1.234010    0.998330   3.8323   83.89 -0.2463  0.0083  0.2546  1337.4750  0.192314 -404.354114 -404.343802 -404.342858 -404.389462  37.451 -2054.916900 -2067.998580 -2080.446476 -1907.478640
104764  gdb_104765                 CCC1(CC)NC1C=O       2.49292    1.032380    0.857140   3.4233   84.20 -0.2445 -0.0275  0.2169  1451.9932  0.192204 -404.340167 -404.329824 -404.328880 -404.375822  37.692 -2046.165032 -2059.227259 -2071.675155 -1898.919418
104765  gdb_104766                 CCC1(CC)OC1C=O       2.57857    1.223830    0.966340   3.2079   80.29 -0.2567 -0.0413  0.2154  1303.5687  0.179321 -424.222502 -424.212235 -424.211291 -424.257987  36.884 -1984.600124 -1996.821489 -2008.676389 -1843.985397
104766  gdb_104767                 CCC1(CC1C=O)OC       2.23501    1.101170    0.950050   2.7086   81.37 -0.2434 -0.0188  0.2247  1372.0281  0.179321 -424.217867 -424.207551 -424.206606 -424.253385  37.099 -1981.691620 -1993.882237 -2005.736510 -1841.097601
104767  gdb_104768                 CCC1(CO)CC1C=O       2.41274    1.086270    0.887350   3.1682   80.68 -0.2447 -0.0175  0.2272  1379.7661  0.179950 -424.222957 -424.212587 -424.211643 -424.258720  37.326 -1984.885641 -1997.042372 -2008.897272 -1844.445361
104768  gdb_104769                 CCC1(CO)CN1C=O       2.23570    1.209410    1.049500   2.3561   76.66 -0.2546 -0.0047  0.2498  1261.8835  0.169022 -440.277823 -440.267827 -440.266882 -440.313040  35.907 -1870.710378 -1882.212618 -1893.473895 -1736.304853
104769  gdb_104770                 CCC1(CO)NC1C=O       2.59180    1.029030    0.848280   3.0979   77.19 -0.2481 -0.0304  0.2178  1405.8701  0.168822 -440.263480 -440.253396 -440.252451 -440.298965  36.305 -1861.710016 -1873.157036 -1884.418312 -1727.472664
104770  gdb_104771                 CCC1(CO)OC1C=O       2.64445    1.182570    0.940450   2.6257   73.42 -0.2634 -0.0476  0.2158  1279.9297  0.156109 -460.145450 -460.135442 -460.134498 -460.181193  35.375 -1799.916068 -1810.522225 -1821.191133 -1672.578176
104771  gdb_104772                 COC1(CO)CC1C=O       2.73682    1.093390    0.916390   1.7408   73.82 -0.2493 -0.0246  0.2247  1307.8819  0.156088 -460.139740 -460.129735 -460.128791 -460.175021  35.586 -1796.332991 -1806.941031 -1817.609939 -1668.705191
104772  gdb_104773                 OCC1(CO)CC1C=O       2.84117    0.982270    0.850670   3.7347   74.16 -0.2509 -0.0243  0.2266  1380.0404  0.157321 -460.147204 -460.137443 -460.136499 -460.182143  35.354 -1801.016718 -1811.777870 -1822.446778 -1673.174310
104773  gdb_104774               C1C(N1C=O)(CO)CO       2.44059    1.222270    1.063930   3.4659   69.57 -0.2529 -0.0034  0.2495  1196.9937  0.146435 -476.203747 -476.194389 -476.193444 -476.238144  33.874 -1687.893788 -1698.018646 -1708.093931 -1566.088644
104774  gdb_104775                 OCC1(CO)NC1C=O       2.90705    1.002440    0.861850   1.1949   70.04 -0.2586 -0.0389  0.2197  1346.0303  0.146369 -476.190974 -476.181529 -476.180585 -476.225737  34.093 -1679.878616 -1689.948880 -1700.024792 -1558.303140
104775  gdb_104776                 OCC1(CO)OC1C=O       2.97615    1.005910    0.863330   1.4026   66.61 -0.2672 -0.0519  0.2153  1330.1766  0.133173 -496.069243 -496.059801 -496.058856 -496.104047  33.645 -1615.762256 -1624.945851 -1634.428139 -1500.950072
104776  gdb_104777                CCC1(CC)CC2CC12       2.18443    1.427810    1.058430   0.2308   91.83 -0.2484  0.0809  0.3293  1295.6825  0.228784 -352.335892 -352.326119 -352.325175 -352.370108  38.183 -2328.419835 -2344.506656 -2358.733540 -2160.778923
104777  gdb_104778                CCC1(CC)CC2NC12       2.21150    1.438060    1.064870   1.5503   88.57 -0.2242  0.0806  0.3048  1270.4453  0.217263 -368.375554 -368.365875 -368.364931 -368.409725  37.497 -2204.703926 -2219.960552 -2233.594440 -2043.412150
104778  gdb_104779                CCC1(CC)CC2OC12       2.22797    1.441320    1.067860   1.8083   84.44 -0.2485  0.0758  0.3243  1250.0647  0.204493 -388.259760 -388.250184 -388.249240 -388.293829  36.760 -2144.313087 -2158.745794 -2171.786686 -1989.694870
104779  gdb_104780                CCC1(CC)CN2CC12       2.21391    1.428820    1.058240   1.6956   87.97 -0.2273  0.0718  0.2992  1275.9954  0.217290 -368.372903 -368.363267 -368.362323 -368.407086  37.210 -2203.040399 -2218.324009 -2231.957897 -2041.756154
104780  gdb_104781                CCC1(CC)OC2CC12       1.92786    1.701530    1.131440   1.4661   84.76 -0.2310  0.0829  0.3139  1220.0794  0.204412 -388.258492 -388.248903 -388.247959 -388.292608  36.935 -2143.517406 -2157.941955 -2170.982847 -1988.928681
104781  gdb_104782                CCC1(CC2CC12)OC       2.33070    1.407880    1.143210   1.0010   85.25 -0.2449  0.0872  0.3321  1225.5756  0.204618 -388.253916 -388.244338 -388.243394 -388.287897  36.755 -2140.645925 -2155.077377 -2168.118269 -1985.972486
104782  gdb_104783                CCC1(CC2NC12)OC       2.32367    1.430120    1.154280   1.6451   81.91 -0.2273  0.0809  0.3082  1199.2494  0.193198 -404.292947 -404.283482 -404.282538 -404.326864  36.012 -2016.534057 -2030.147237 -2042.595133 -1868.197832
104783  gdb_104784                CCC1(CC2OC12)OC       2.33116    1.438640    1.158310   1.3186   77.74 -0.2432  0.0809  0.3242  1178.3537  0.180378 -424.176534 -424.167136 -424.166192 -424.210451  35.306 -1955.754790 -1968.521461 -1980.376361 -1814.156129
104784  gdb_104785                CCC1(CN2CC12)OC       2.37837    1.415810    1.138500   2.3769   81.44 -0.2302  0.0781  0.3083  1204.8409  0.193101 -404.289913 -404.280488 -404.279544 -404.323815  35.769 -2014.630195 -2028.268475 -2040.716371 -1866.284557
104785  gdb_104786                CCC1(CO)CC2CC12       2.18664    1.469740    1.075290   1.4820   84.91 -0.2495  0.0725  0.3220  1236.8172  0.205330 -388.258580 -388.248966 -388.248021 -388.293012  36.893 -2143.572627 -2157.981488 -2171.021753 -1989.182195
104786  gdb_104787                CCC1(CO)CC2CN12       2.19201    1.546320    1.113910   0.6541   81.21 -0.2290  0.0706  0.2996  1190.2996  0.193686 -404.298941 -404.289454 -404.288510 -404.333074  36.113 -2020.295346 -2033.894721 -2046.342617 -1872.094663
104787  gdb_104788                CCC1(CO)CC2NC12       2.19237    1.472980    1.072520   1.4539   81.35 -0.2286  0.0617  0.2904  1217.7319  0.193881 -404.297825 -404.288324 -404.287380 -404.332113  36.194 -2019.595046 -2033.185636 -2045.633532 -1871.491627
104788  gdb_104789                CCC1(CO)CC2OC12       2.20481    1.477340    1.074970   0.9551   77.27 -0.2520  0.0550  0.3070  1197.8491  0.181032 -424.181531 -424.172104 -424.171160 -424.215757  35.496 -1958.890453 -1971.638926 -1983.493826 -1817.485692
104789  gdb_104790                CCC1(CO)CN2CC12       2.20792    1.477300    1.076450   1.7834   81.08 -0.2282  0.0663  0.2945  1216.1841  0.193801 -404.295594 -404.286103 -404.285159 -404.330029  35.931 -2018.195073 -2031.791938 -2044.239834 -1870.183898
104790  gdb_104791                CCC1(CO)OC2CC12       2.12854    1.598550    1.114180   2.3454   77.48 -0.2387  0.0698  0.3085  1176.1059  0.181618 -424.183885 -424.174779 -424.173835 -424.217604  35.065 -1960.367609 -1973.317512 -1985.172412 -1818.644701
104791  gdb_104792                COC1(CO)CC2CC12       2.40762    1.507010    1.135070   2.1628   77.88 -0.2479  0.0778  0.3256  1155.5956  0.181765 -424.182182 -424.172995 -424.172051 -424.215992  34.950 -1959.298961 -1972.198036 -1984.052936 -1817.633157
104792  gdb_104793                COC1(CO)CC2NC12       2.39052    1.531710    1.138970   2.7089   74.63 -0.2351  0.0741  0.3091  1133.9059  0.170104 -440.217054 -440.207940 -440.206996 -440.250920  34.263 -1832.577284 -1844.632987 -1855.894891 -1697.323994
104793  gdb_104794                COC1(CO)CC2OC12       2.40212    1.539570    1.142960   1.4607   70.66 -0.2503  0.0666  0.3168  1113.7458  0.157226 -460.099882 -460.090828 -460.089883 -460.133796  33.574 -1771.321738 -1782.526538 -1793.194819 -1642.836132
104794  gdb_104795                COC1(CO)CN2CC12       2.43079    1.512170    1.134340   2.7694   74.35 -0.2411  0.0622  0.3033  1136.6619  0.170129 -440.217573 -440.208504 -440.207560 -440.251348  34.037 -1832.902961 -1844.986902 -1856.248806 -1697.592568
104795  gdb_104796                OCC1(CO)CC2CC12       2.63806    1.333250    1.112640   3.3194   77.90 -0.2381  0.0576  0.2957  1178.3598  0.182715 -424.184668 -424.175720 -424.174776 -424.217924  34.928 -1960.858948 -1973.907998 -1985.762898 -1818.845504
104796  gdb_104797                OCC1(CO)CC2CN12       2.66762    1.376840    1.145380   2.0773   74.26 -0.2360  0.0517  0.2877  1138.0629  0.171068 -440.223675 -440.214842 -440.213898 -440.256894  34.106 -1836.732021 -1848.964054 -1860.225958 -1701.072733
104797  gdb_104798                OCC1(CO)CC2NC12       2.66471    1.346480    1.116260   2.5256   74.67 -0.2319  0.0613  0.2931  1153.3836  0.171216 -440.224793 -440.215932 -440.214988 -440.258071  34.196 -1837.433576 -1849.648038 -1860.909942 -1701.811311
104798  gdb_104799                OCC1(CO)CC2OC12       2.65738    1.355370    1.127040   4.4749   70.65 -0.2455  0.0514  0.2969  1130.3312  0.158438 -460.106696 -460.097950 -460.097006 -460.139880  33.456 -1775.597584 -1786.995657 -1797.664565 -1646.653897
104799  gdb_104800                OCC1(CO)CN2CC12       2.68595    1.340800    1.114150   2.8766   74.10 -0.2295  0.0520  0.2815  1155.7575  0.171142 -440.221139 -440.212298 -440.211353 -440.254445  33.973 -1835.140658 -1847.367671 -1858.628947 -1699.535963
104800  gdb_104801                OCC1(CO)OC2CC12       2.69416    1.334060    1.135280   1.7677   70.25 -0.2387  0.0593  0.2980  1140.4980  0.158340 -460.104573 -460.095719 -460.094775 -460.138369  33.665 -1774.265382 -1785.595685 -1796.264593 -1645.705731
104801  gdb_104802                 CCC1(CC=CC1)CC       2.17918    1.332580    1.065850   0.1374   92.70 -0.2331  0.0321  0.2652  1313.7212  0.229140 -352.378015 -352.368134 -352.367190 -352.412413  38.326 -2354.852397 -2370.871447 -2385.098331 -2187.325692
104802  gdb_104803                 CCC1(CN=CO1)CC       2.15981    1.567580    1.180620   1.9298   80.78 -0.2440  0.0286  0.2725  1182.0950  0.193840 -404.379297 -404.369644 -404.368700 -404.413874  35.788 -2070.719459 -2084.214668 -2096.662564 -1922.797390
104803  gdb_104804                 CCC1(CC=CC1)OC       2.30107    1.382870    1.117100   0.9853   86.04 -0.2365  0.0285  0.2650  1240.7284  0.205094 -388.297068 -388.287362 -388.286418 -388.331441  36.845 -2167.724193 -2182.075324 -2195.116216 -2013.296738
104804  gdb_104805                 CCC1(CN=CO1)OC       2.30914    1.525710    1.231820   0.8243   74.35 -0.2564  0.0203  0.2767  1128.8867  0.170250 -440.302926 -440.293648 -440.292704 -440.336994  34.056 -1886.462736 -1898.415528 -1909.677432 -1751.336203
104805  gdb_104806                 CCC1(CO)CC=CC1       2.19277    1.365100    1.082010   1.5458   85.52 -0.2353  0.0295  0.2648  1256.6202  0.205749 -388.302832 -388.293177 -388.292233 -388.337068  37.030 -2171.341155 -2185.724289 -2198.765181 -2016.827731
104806  gdb_104807                 CCC1(CO)CN=CO1       2.04679    1.582900    1.187110   2.2528   74.04 -0.2511  0.0218  0.2730  1147.8040  0.171033 -440.302778 -440.293591 -440.292647 -440.336803  34.139 -1886.369865 -1898.379760 -1909.641664 -1751.216349
104807  gdb_104808                 COC1(CO)CC=CC1       2.42534    1.348990    1.187380   1.7178   79.40 -0.2350  0.0282  0.2632  1173.7354  0.181551 -424.218749 -424.209207 -424.208263 -424.252922  35.679 -1982.245083 -1994.921392 -2006.776292 -1840.807064
104808  gdb_104809                 COC1(CO)CN=CO1       2.37430    1.528330    1.233450   1.7661   67.17 -0.2582  0.0139  0.2721  1078.4809  0.147086 -476.224104 -476.215224 -476.214279 -476.257810  32.428 -1700.667989 -1711.092796 -1721.168081 -1578.429236
104809  gdb_104810                 C1C=CCC1(CO)CO       2.50699    1.284600    1.160100   3.1304   78.93 -0.2364  0.0290  0.2655  1181.4849  0.183168 -424.230296 -424.221263 -424.220319 -424.263862  34.923 -1989.490929 -2002.486641 -2014.341541 -1847.672013
104810  gdb_104811               C1C(OC=N1)(CO)CO       2.62324    1.349360    1.205540   1.4966   67.23 -0.2534  0.0126  0.2660  1098.2346  0.148268 -476.226451 -476.217871 -476.216927 -476.259922  31.984 -1702.140753 -1712.753813 -1722.829725 -1579.754535
104811  gdb_104812                 CCC1(CCC1=O)CC       1.90617    1.419790    1.137320   2.5391   85.57 -0.2312 -0.0158  0.2154  1268.0354  0.203864 -388.312474 -388.302137 -388.301193 -388.348120  38.090 -2177.391597 -2191.346769 -2204.387661 -2023.762961
104812  gdb_104813                 CCC1(CNC1=O)CC       1.94607    1.447850    1.132140   3.3845   82.28 -0.2395  0.0405  0.2800  1240.3452  0.193471 -404.383287 -404.373141 -404.372197 -404.418274  37.220 -2073.223220 -2086.409067 -2098.856963 -1925.558430
104813  gdb_104814                 CCC1(CC)COC1=N       2.04104    1.425850    1.213860   2.3727   82.60 -0.2607  0.0309  0.2916  1215.4682  0.193400 -404.359021 -404.349022 -404.348078 -404.394001  36.776 -2057.996087 -2071.274177 -2083.722073 -1910.326904
104814  gdb_104815                 CCC1(COC1=O)CC       2.06263    1.433220    1.217340   3.9273   77.61 -0.2655  0.0138  0.2793  1195.3703  0.181422 -424.263787 -424.253902 -424.252958 -424.298781  35.753 -2010.506833 -2022.967907 -2034.822807 -1869.583999
104815  gdb_104816               CCC1(C(=O)CN1)CC       1.91357    1.404910    1.178670   2.3894   82.21 -0.2364 -0.0208  0.2156  1243.7102  0.192271 -404.352572 -404.342312 -404.341367 -404.387877  37.548 -2053.949281 -2067.063592 -2079.510860 -1906.484039
104816  gdb_104817               CCC1(C(=O)CO1)CC       2.06763    1.433770    1.238220   1.1424   78.36 -0.2501 -0.0287  0.2214  1189.3245  0.179569 -424.237338 -424.227243 -424.226299 -424.272387  36.642 -1993.909848 -2006.239144 -2018.094044 -1853.021527
104817  gdb_104818                 CCC1(CCC1=O)OC       2.04228    1.491990    1.149110   1.9888   79.05 -0.2230 -0.0252  0.1977  1203.4407  0.179833 -424.227550 -424.217448 -424.216504 -424.262627  36.640 -1987.767789 -2000.092694 -2011.947594 -1846.897039
104818  gdb_104819                 CCC1(CNC1=O)OC       2.10438    1.465420    1.174690   2.5627   75.66 -0.2304  0.0284  0.2587  1176.0637  0.169295 -440.298120 -440.288122 -440.287178 -440.332993  35.809 -1883.446928 -1894.947913 -1906.209817 -1748.825540
104819  gdb_104820                 CCC1(CO)CCC1=O       1.92485    1.540770    1.124090   3.1184   78.66 -0.2429 -0.0280  0.2149  1206.4968  0.180937 -424.237934 -424.228093 -424.227148 -424.272910  36.271 -1994.283843 -2006.772527 -2018.626800 -1853.349714
104820  gdb_104821                 CCC1(CO)CNC1=O       1.99081    1.517740    1.144170   4.0276   75.23 -0.2517  0.0265  0.2783  1178.3344  0.170572 -440.308555 -440.298901 -440.297956 -440.343118  35.341 -1889.994985 -1901.711833 -1912.973109 -1755.179069
104821  gdb_104822                 CCC1(CO)COC1=N       1.86277    1.503860    1.286560   1.7527   75.44 -0.2670  0.0231  0.2901  1154.7022  0.170309 -440.284165 -440.274530 -440.273586 -440.318734  35.233 -1874.690040 -1886.418811 -1897.680715 -1739.877889
104822  gdb_104823                 CCC1(CO)COC1=O       1.87303    1.518580    1.279180   3.2364   70.46 -0.2701  0.0066  0.2766  1137.9056  0.158169 -460.187876 -460.178319 -460.177375 -460.222503  34.329 -1826.538764 -1837.427928 -1848.096836 -1698.500573
104823  gdb_104824                 CCC1(CO)NCC1=O       1.99763    1.404120    1.199640   0.9326   75.04 -0.2405 -0.0275  0.2130  1188.2600  0.169207 -440.276632 -440.266635 -440.265690 -440.312082  36.001 -1869.963015 -1881.464627 -1892.725904 -1735.703699
104824  gdb_104825                 CCC1(CO)OCC1=O       1.97204    1.458930    1.214630   2.3484   71.69 -0.2526 -0.0304  0.2221  1161.5795  0.156700 -460.159819 -460.150149 -460.149205 -460.194582  34.901 -1808.932744 -1819.751000 -1830.419908 -1680.979894
104825  gdb_104826                 CCC1(COC1=N)NC       1.80245    1.551170    1.297750   1.5209   79.48 -0.2280  0.0268  0.2548  1173.3673  0.182133 -420.397095 -420.387241 -420.386297 -420.431723  36.209 -1933.283693 -1945.763592 -1957.618492 -1791.771001
104826  gdb_104827                 CCC1(COC1=N)OC       1.85119    1.562690    1.335850   1.9536   76.10 -0.2628  0.0155  0.2783  1140.5720  0.169187 -440.274730 -440.264953 -440.264009 -440.309411  35.294 -1868.769493 -1880.409157 -1891.671061 -1734.027623
104827  gdb_104828                 CCC1(COC1=O)NC       1.81052    1.564680    1.304710   3.2414   74.49 -0.2296  0.0095  0.2391  1152.5768  0.170109 -440.301511 -440.291775 -440.290831 -440.336120  35.222 -1885.574811 -1897.240204 -1908.502108 -1750.787761
104828  gdb_104829                 CCC1(COC1=O)OC       1.85845    1.577560    1.339810   3.1212   71.11 -0.2604 -0.0019  0.2586  1120.7065  0.157330 -460.178539 -460.168947 -460.168003 -460.213055  34.227 -1820.679713 -1831.546914 -1842.215822 -1692.571868
104829  gdb_104830                 CNC1(CO)COC1=N       2.06911    1.501090    1.186530   3.1896   72.90 -0.2325  0.0146  0.2470  1145.2419  0.158680 -456.317624 -456.308053 -456.307108 -456.352530  34.626 -1747.081692 -1757.961443 -1768.629724 -1618.858386
104830  gdb_104831                 CNC1(CO)COC1=O       2.07232    1.464790    1.192610   5.0419   67.87 -0.2540  0.0004  0.2544  1133.4027  0.146932 -476.221760 -476.212466 -476.211522 -476.256134  33.366 -1699.197108 -1709.362126 -1719.438038 -1577.377531
104831  gdb_104832                 COC1(CO)CCC1=O       2.10496    1.494880    1.213750   3.3422   72.04 -0.2467 -0.0357  0.2110  1137.4928  0.156373 -460.147861 -460.138073 -460.137129 -460.183134  35.087 -1801.428992 -1812.173201 -1822.842109 -1673.796171
104832  gdb_104833                 COC1(CO)CNC1=N       2.04244    1.531650    1.386720   3.6176   73.62 -0.2318  0.0219  0.2538  1082.0604  0.158589 -456.316216 -456.306722 -456.305778 -456.350364  34.800 -1746.198160 -1757.126229 -1767.795137 -1617.499201
104833  gdb_104834                 COC1(CO)CNC1=O       2.14030    1.536670    1.213330   4.3900   68.87 -0.2540  0.0192  0.2732  1107.6899  0.146342 -476.218081 -476.208639 -476.207695 -476.252492  33.920 -1696.888502 -1706.960649 -1717.036561 -1575.092143
104834  gdb_104835                 COC1(CO)COC1=N       2.07615    1.503040    1.385830   1.5940   68.99 -0.2464  0.0059  0.2523  1069.6799  0.146467 -476.196820 -476.187588 -476.186644 -476.230875  33.422 -1683.547034 -1693.750957 -1703.826870 -1561.527281
104835  gdb_104836                 COC1(CO)COC1=O       2.19988    1.492130    1.211060   4.0015   64.33 -0.2716 -0.0058  0.2658  1096.9180  0.134092 -496.096306 -496.087090 -496.086146 -496.130656  32.616 -1632.744533 -1642.069944 -1651.552860 -1517.647459
104836  gdb_104837               C1CC(C1=O)(CO)CO       1.90842    1.534360    1.290190   1.8828   71.22 -0.2481 -0.0328  0.2153  1114.9263  0.157524 -460.161308 -460.151703 -460.150758 -460.195942  35.035 -1809.867105 -1820.726149 -1831.394429 -1681.833307
104837  gdb_104838             C1C(C(=O)N1)(CO)CO       2.12401    1.478510    1.350240   4.9233   68.22 -0.2508  0.0176  0.2684  1069.4420  0.148061 -476.232286 -476.223391 -476.222447 -476.265786  33.048 -1705.802268 -1716.217662 -1726.293574 -1583.434248
104838  gdb_104839                 OCC1(CO)COC1=N       2.15492    1.459680    1.338090   3.4392   68.77 -0.2607  0.0126  0.2733  1072.8619  0.148035 -476.208720 -476.200003 -476.199059 -476.242076  32.552 -1691.014391 -1701.541482 -1711.617394 -1568.556009
104839  gdb_104840             C1C(C(=O)O1)(CO)CO       2.15937    1.443200    1.352460   4.0721   63.81 -0.2671 -0.0034  0.2637  1058.5379  0.135701 -496.110929 -496.102179 -496.101234 -496.144557  31.856 -1641.920597 -1651.538427 -1661.020716 -1526.370462
104840  gdb_104841             C1C(=O)C(N1)(CO)CO       2.35442    1.285470    1.197700   1.5973   68.64 -0.2495 -0.0346  0.2149  1135.1603  0.147304 -476.203243 -476.194208 -476.193264 -476.237280  33.216 -1687.577524 -1697.905067 -1707.980979 -1565.546476
104841  gdb_104842             C1C(=O)C(O1)(CO)CO       2.39697    1.334340    1.151590   2.7924   65.13 -0.2632 -0.0463  0.2170  1123.3641  0.134139 -496.079177 -496.070184 -496.069240 -496.113284  32.726 -1621.995931 -1631.461277 -1640.944193 -1506.746373
104842  gdb_104843                  CC1CCC1(CO)CO       2.21834    1.208330    1.130010   3.1861   81.39 -0.2419  0.0575  0.2994  1275.0124  0.204974 -425.411080 -425.400926 -425.399982 -425.445739  38.396 -2102.591896 -2116.661276 -2129.702168 -1948.087885
104843  gdb_104844                  CC1COC1(CO)CO       2.33515    1.316390    1.106430   3.7048   73.95 -0.2442  0.0564  0.3005  1216.6968  0.181712 -461.337871 -461.328139 -461.327195 -461.372716  36.086 -1920.319357 -1932.875812 -1944.730712 -1779.047001
104844  gdb_104845                  CC1OCC1(CO)CO       2.33405    1.235380    1.099230   3.5473   74.31 -0.2442  0.0502  0.2944  1235.4855  0.181157 -461.333974 -461.323970 -461.323026 -461.369065  36.643 -1917.873954 -1930.259727 -1942.114627 -1776.755965
104845  gdb_104846                  CCC1(CC)CCC1C       1.77419    1.347060    1.135010   0.0834   95.23 -0.2716  0.0764  0.3479  1364.3558  0.251213 -353.561691 -353.550843 -353.549898 -353.596902  41.552 -2469.768120 -2486.957474 -2502.369723 -2289.380618
104846  gdb_104847                  CCC1(CC)CCC1O       1.80346    1.388380    1.161060   1.2489   88.26 -0.2511  0.0760  0.3271  1303.0086  0.227556 -389.488416 -389.477730 -389.476785 -389.523543  40.456 -2287.454165 -2302.967443 -2317.193699 -2120.128890
104847  gdb_104848                  CCC1(CC)COC1C       1.84781    1.322730    1.138790   1.8273   88.01 -0.2387  0.0709  0.3096  1326.5260  0.227328 -389.486028 -389.475296 -389.474352 -389.521753  39.830 -2285.955674 -2301.440086 -2315.666970 -2119.005649
104848  gdb_104849                  CCC1(CC)OCC1C       1.80420    1.369380    1.166980   1.6504   88.04 -0.2371  0.0727  0.3098  1317.0023  0.227361 -389.490210 -389.479497 -389.478552 -389.525785  39.929 -2288.579916 -2304.076251 -2318.302508 -2121.535765
104849  gdb_104850                  CCC1(CC)OCC1O       1.97467    1.493550    1.067760   2.2468   81.40 -0.2405  0.0620  0.3025  1266.2953  0.203456 -425.414908 -425.404302 -425.403358 -425.450580  38.936 -2104.994001 -2118.779746 -2131.820638 -1951.125656
104850  gdb_104851                  CCC1(CCC1C)OC       1.88027    1.380120    1.188900   1.0782   88.43 -0.2392  0.0784  0.3176  1292.7753  0.227199 -389.482679 -389.472026 -389.471082 -389.517713  40.067 -2283.854146 -2299.388131 -2313.615015 -2116.470513
104851  gdb_104852                  CCC1(CCC1O)OC       1.91680    1.414230    1.214260   1.5015   81.49 -0.2389  0.0723  0.3112  1233.9919  0.203487 -425.408989 -425.398506 -425.397562 -425.443909  38.988 -2101.279775 -2115.142704 -2128.183596 -1946.939544
104852  gdb_104853                  CCC1(CO)CCC1C       1.90727    1.295580    1.139270   1.3872   88.46 -0.2606  0.0749  0.3355  1315.2221  0.227720 -389.481061 -389.470368 -389.469424 -389.516123  40.391 -2282.838836 -2298.347721 -2312.574605 -2115.472774
104853  gdb_104854                  CCC1(CO)CCC1O       2.00758    1.310300    1.156560   2.0836   81.51 -0.2514  0.0736  0.3250  1254.1929  0.204331 -425.408663 -425.398277 -425.397332 -425.443394  39.090 -2101.075207 -2114.999004 -2128.039269 -1946.616377
104854  gdb_104855                  CCC1(CO)COC1C       1.97943    1.329960    1.128720   2.5296   81.33 -0.2380  0.0678  0.3058  1270.4138  0.203909 -425.404871 -425.394320 -425.393376 -425.440370  38.620 -2098.695693 -2112.515951 -2125.556843 -1944.718789
104855  gdb_104856                  CCC1(CO)OCC1C       1.94464    1.518540    1.052540   2.4221   80.89 -0.2436  0.0712  0.3147  1266.7964  0.204526 -425.414094 -425.403844 -425.402899 -425.449322  38.117 -2104.483208 -2118.492347 -2131.532611 -1950.336250
104856  gdb_104857                  CCC1(CO)OCC1O       1.95650    1.567190    1.073230   3.3289   74.30 -0.2478  0.0562  0.3040  1208.2972  0.180632 -461.338702 -461.328583 -461.327639 -461.373907  37.097 -1920.840817 -1933.154426 -1945.009326 -1779.794364
104857  gdb_104858                  CCC1(COC1C)OC       1.97650    1.346790    1.190660   2.1430   81.32 -0.2405  0.0717  0.3122  1256.8875  0.203249 -425.404801 -425.394277 -425.393333 -425.440129  38.378 -2098.651767 -2112.488968 -2125.529860 -1944.567560
104858  gdb_104859                  COC1(CO)CCC1C       2.20161    1.384020    1.107430   1.5764   81.89 -0.2351  0.0683  0.3034  1247.5666  0.203617 -425.403173 -425.392635 -425.391691 -425.438296  38.862 -2097.630183 -2111.458598 -2124.499490 -1943.417336
104859  gdb_104860                  COC1(CO)CCC1O       2.20909    1.295570    1.195490   2.3095   74.77 -0.2417  0.0619  0.3036  1197.7568  0.180451 -461.331285 -461.321115 -461.320171 -461.366395  37.312 -1916.186583 -1928.468189 -1940.323089 -1775.080516
104860  gdb_104861                  COC1(CO)COC1C       2.28072    1.363800    1.113710   2.3410   74.80 -0.2412  0.0609  0.3022  1211.5396  0.179615 -461.325634 -461.315205 -461.314261 -461.361070  37.235 -1912.640529 -1924.759611 -1936.614511 -1771.739031
104861  gdb_104862                  OCC1(CO)CCC1O       2.25093    1.222230    1.130300   3.3475   74.04 -0.2420  0.0533  0.2953  1224.4625  0.181569 -461.337062 -461.327190 -461.326246 -461.371509  37.121 -1919.811702 -1932.280306 -1944.135206 -1778.289597
104862  gdb_104863                  OCC1(CO)OCC1O       2.18889    1.264700    1.209010   1.1769   66.55 -0.2452  0.0532  0.2985  1165.4812  0.157789 -497.261756 -497.252096 -497.251152 -497.296737  35.304 -1736.223277 -1747.047179 -1757.716087 -1608.151200
104863  gdb_104864                 CCC1(CCC=C1)CC       2.12020    1.341760    1.061740   0.1144   93.72 -0.2340  0.0274  0.2614  1325.5488  0.229278 -352.378426 -352.368469 -352.367525 -352.412966  38.401 -2355.110303 -2371.081662 -2385.308546 -2187.672704
104864  gdb_104865                 CCC1(COC=N1)CC       2.05443    1.500410    1.148820   1.2760   81.84 -0.2462  0.0245  0.2706  1215.0644  0.194087 -404.374755 -404.365066 -404.364122 -404.409695  35.717 -2067.869313 -2081.341931 -2093.789828 -1920.175030
104865  gdb_104866                 CCC1(C=CCO1)CC       1.97598    1.543330    1.162250   1.3301   86.92 -0.2298  0.0184  0.2481  1232.2391  0.204520 -388.306341 -388.296399 -388.295455 -388.341165  37.208 -2173.543084 -2187.746123 -2200.787015 -2019.398636
104866  gdb_104867                 CCC1(CCC=C1)OC       2.25581    1.396010    1.124100   0.9496   87.27 -0.2428  0.0159  0.2586  1246.5072  0.204842 -388.298167 -388.288252 -388.287308 -388.333058  37.024 -2168.413825 -2182.633807 -2195.674699 -2014.311420
104867  gdb_104868                 CCC1(CO)CCC=C1       2.21998    1.343360    1.075580   1.3641   86.77 -0.2330  0.0307  0.2636  1269.7796  0.205668 -388.301906 -388.292038 -388.291094 -388.336663  37.197 -2170.760081 -2185.009556 -2198.050448 -2016.573590
104868  gdb_104869                 CCC1(CO)COC=N1       2.08377    1.531720    1.171310   1.2370   74.75 -0.2523  0.0149  0.2672  1158.1229  0.171346 -440.300674 -440.291491 -440.290547 -440.334826  33.989 -1885.049586 -1897.061991 -1908.323895 -1749.975764
104869  gdb_104870                 CCC1(CO)OCC=C1       2.12400    1.586480    1.191070   1.7612   79.10 -0.2370  0.0139  0.2509  1155.1013  0.181490 -424.231032 -424.221506 -424.220562 -424.265494  35.531 -1989.952776 -2002.639125 -2014.494025 -1848.696107
104870  gdb_104871                 CCC1(OC)OCC=C1       2.20645    1.532680    1.226660   2.1377   80.00 -0.2487  0.0080  0.2567  1158.9512  0.180853 -424.232415 -424.222802 -424.221858 -424.266812  35.465 -1990.820621 -2003.452377 -2015.307277 -1849.523164
104871  gdb_104872                 COC1(CO)CCC=C1       2.38697    1.378230    1.123920   2.0853   79.60 -0.2414  0.0192  0.2606  1196.9483  0.182023 -424.221160 -424.211743 -424.210799 -424.255487  35.281 -1983.758007 -1996.512755 -2008.367655 -1842.416625
104872  gdb_104873                 COC1(CO)OCC=C1       2.14682    1.601660    1.248640   3.7832   72.59 -0.2508 -0.0014  0.2494  1101.4456  0.157805 -460.152809 -460.143629 -460.142685 -460.186784  33.802 -1804.533906 -1815.659641 -1826.328549 -1676.086579
104873  gdb_104874               C1CC(C=C1)(CO)CO       2.50751    1.257460    1.146060   2.6941   79.29 -0.2374  0.0115  0.2489  1199.8731  0.183439 -424.230215 -424.221164 -424.220220 -424.263864  34.866 -1989.440101 -2002.424517 -2014.279417 -1847.673268
104874  gdb_104875               C1C(N=CO1)(CO)CO       2.63382    1.325580    1.186490   2.9651   67.82 -0.2496  0.0050  0.2546  1107.1426  0.148649 -476.223906 -476.215400 -476.214456 -476.257307  31.692 -1700.543742 -1711.203238 -1721.279150 -1578.113599
104875  gdb_104876               C1C=CC(O1)(CO)CO       2.14074    1.616230    1.212230   1.0238   71.86 -0.2405  0.0112  0.2517  1099.2558  0.158416 -460.153105 -460.143919 -460.142975 -460.187450  33.949 -1804.719649 -1815.841619 -1826.510527 -1676.504500
104876  gdb_104877                  CCC1(CCCC1)CC       2.09974    1.291270    1.039470   0.0315   94.43 -0.2925  0.0710  0.3634  1375.4620  0.252943 -353.583822 -353.573295 -353.572351 -353.619439  40.032 -2483.655522 -2501.046306 -2516.459182 -2303.522788
104877  gdb_104878                  CCC1(CCCO1)CC       1.78825    1.557730    1.135770   1.3531   88.07 -0.2380  0.0799  0.3179  1288.1897  0.228752 -389.514010 -389.503750 -389.502806 -389.549300  38.584 -2303.514630 -2319.295227 -2333.522111 -2136.291640
104878  gdb_104879                  CCC1(CCOC1)CC       2.11756    1.294140    1.049310   1.4733   87.59 -0.2455  0.0752  0.3206  1333.6959  0.229340 -389.504496 -389.494370 -389.493426 -389.539799  38.154 -2297.544510 -2313.409192 -2327.636076 -2130.329677
104879  gdb_104880                  CCC1(COCO1)CC       2.10920    1.525900    1.146420   1.2597   80.56 -0.2505  0.0776  0.3281  1218.0536  0.205150 -425.437242 -425.427321 -425.426377 -425.472043  36.745 -2119.008787 -2133.224376 -2146.265268 -1964.593882
104880  gdb_104881                  CCC1(OCCO1)CC       1.97036    1.571740    1.151660   0.8958   81.06 -0.2453  0.0823  0.3276  1229.7773  0.204746 -425.444383 -425.434391 -425.433446 -425.479356  37.005 -2123.489828 -2137.660864 -2150.701129 -1969.182855
104881  gdb_104882                  CCC1(CCCC1)OC       2.24176    1.298780    1.095610   0.9795   88.25 -0.2426  0.0819  0.3245  1308.7600  0.229063 -389.504875 -389.494793 -389.493849 -389.540030  38.344 -2297.782336 -2313.674629 -2327.901513 -2130.474631
104882  gdb_104883                  CCC1(CCCO1)OC       2.32114    1.410280    1.121370   0.5029   81.08 -0.2563  0.0814  0.3377  1236.9776  0.205239 -425.441536 -425.431626 -425.430681 -425.476461  36.773 -2121.703310 -2135.925802 -2148.966066 -1967.366217
104883  gdb_104884                  CCC1(CCOC1)OC       2.34433    1.324340    1.116030   1.8454   81.18 -0.2388  0.0760  0.3148  1247.9389  0.204871 -425.423536 -425.413457 -425.412512 -425.459057  36.875 -2110.408148 -2124.524591 -2137.564855 -1956.445050
104884  gdb_104885                  CCC1(CCCC1)CO       2.17040    1.307510    1.055070   1.2882   87.62 -0.2628  0.0683  0.3312  1317.9933  0.229512 -389.507806 -389.497433 -389.496489 -389.543702  38.729 -2299.621565 -2315.331252 -2329.558137 -2132.778844
104885  gdb_104886                  CCC1(CO)CCCO1       1.80495    1.598050    1.164890   2.6342   80.71 -0.2434  0.0747  0.3182  1223.2859  0.206165 -425.440495 -425.430877 -425.429933 -425.474797  36.621 -2121.050073 -2135.455798 -2148.496690 -1966.322042
104886  gdb_104887                  CCC1(CO)CCOC1       2.28481    1.312530    1.046700   1.7090   80.74 -0.2465  0.0688  0.3153  1273.0616  0.206074 -425.429545 -425.419703 -425.418758 -425.464374  36.794 -2114.178850 -2128.444012 -2141.484277 -1959.781516
104887  gdb_104888                  CCC1(CO)COCO1       2.06930    1.513340    1.146290   2.1155   73.53 -0.2592  0.0787  0.3379  1184.0461  0.182278 -461.362345 -461.352898 -461.351953 -461.396715  35.017 -1935.677012 -1948.412307 -1960.266580 -1794.106589
104888  gdb_104889                  CCC1(OCCO1)CO       2.32434    1.433290    1.199060   1.4042   74.36 -0.2433  0.0683  0.3116  1170.2973  0.181178 -461.362741 -461.352723 -461.351779 -461.398052  35.814 -1935.925506 -1948.302493 -1960.157393 -1794.945569
104889  gdb_104890                  COC1(CCCC1)CO       2.25347    1.324130    1.103430   1.9830   80.89 -0.2488  0.0803  0.3291  1253.9019  0.206280 -425.428989 -425.419363 -425.418419 -425.463632  36.561 -2113.829955 -2128.230659 -2141.271551 -1959.315904
104890  gdb_104891                  COC1(CO)CCCO1       2.12919    1.491710    1.189140   3.3058   73.89 -0.2443  0.0738  0.3181  1168.4065  0.182027 -461.360994 -461.351538 -461.350593 -461.395295  35.167 -1934.829248 -1947.558895 -1959.413168 -1793.215527
104891  gdb_104892                  COC1(CO)CCOC1       2.38429    1.363740    1.089900   2.9625   73.80 -0.2557  0.0751  0.3308  1202.4923  0.182344 -461.347777 -461.338345 -461.337401 -461.382325  34.973 -1926.535461 -1939.280169 -1951.135069 -1785.076735
104892  gdb_104893                C1CCC(C1)(CO)CO       2.40999    1.231760    1.102700   3.0812   80.92 -0.2463  0.0600  0.3063  1255.6907  0.207132 -425.436561 -425.427125 -425.426180 -425.470900  36.460 -2118.581453 -2133.101384 -2146.141648 -1963.876639
104893  gdb_104894                C1CC(OC1)(CO)CO       2.12691    1.407290    1.110120   1.9025   73.61 -0.2417  0.0684  0.3101  1203.4396  0.182557 -461.362921 -461.353350 -461.352406 -461.397786  35.493 -1936.038457 -1948.695942 -1960.550842 -1794.778651
104894  gdb_104895                  C1COCC1(CO)CO       2.46817    1.257150    1.129290   3.1866   73.73 -0.2474  0.0559  0.3033  1199.0364  0.183340 -461.356319 -461.347048 -461.346104 -461.390512  34.848 -1931.895643 -1944.741380 -1956.596280 -1790.214151
104895  gdb_104896                C1C(OCO1)(CO)CO       2.56168    1.313680    1.174100   2.1807   66.65 -0.2532  0.0710  0.3242  1132.9469  0.159523 -497.285695 -497.276828 -497.275883 -497.319563  32.895 -1751.245215 -1762.566732 -1773.235012 -1622.474720
104896  gdb_104897                C1COC(O1)(CO)CO       2.21504    1.595390    1.221620   1.9421   66.57 -0.2442  0.0611  0.3053  1090.6716  0.158905 -497.288339 -497.279246 -497.278302 -497.322261  33.641 -1752.904348 -1764.084049 -1774.752957 -1624.167740
104897  gdb_104898               CC1(C)CC1(CO)C#C       2.11988    1.422550    1.004360   1.6353   86.05 -0.2462  0.0430  0.2892  1268.6064  0.179220 -387.047119 -387.036639 -387.035695 -387.081918  39.414 -2011.221566 -2023.309899 -2035.164799 -1870.432392
104898  gdb_104899               CC1(C)CC1(CO)C#N       2.12788    1.430920    1.010370   3.6311   80.40 -0.2757  0.0265  0.3022  1244.2874  0.168862 -403.155334 -403.145142 -403.144198 -403.190173  37.380 -1930.523281 -1941.903157 -1953.165061 -1796.136581
104899  gdb_104900               CC1(C)NC1(CN)C#N       2.08491    1.496360    1.021560   4.1823   80.85 -0.2444  0.0227  0.2672  1237.6601  0.170024 -399.318578 -399.308346 -399.307402 -399.353393  37.467 -1872.085250 -1883.439398 -1894.701302 -1737.323300
104900  gdb_104901               CC1(C)NC1(CO)C#C       1.93991    1.645420    1.043390   2.6551   82.73 -0.2438  0.0245  0.2683  1209.0947  0.168243 -403.095486 -403.085447 -403.084503 -403.129637  38.090 -1892.968122 -1904.444007 -1915.705911 -1758.149696
104901  gdb_104902               CC1(C)NC1(CO)C#N       2.04178    1.523370    1.023400   4.3792   77.09 -0.2666  0.0126  0.2791  1214.3304  0.157604 -419.198408 -419.188423 -419.187479 -419.233238  36.387 -1808.948432 -1819.569022 -1830.237930 -1680.933459
104902  gdb_104903               CC1(C)OC1(CN)C#N       2.12447    1.506590    1.023140   5.0563   76.99 -0.2513  0.0120  0.2633  1221.1103  0.156814 -419.200596 -419.190329 -419.189385 -419.235607  37.015 -1810.321422 -1820.765054 -1831.433962 -1682.420027
104903  gdb_104904               CC1(C)OC1(CO)C#C       2.06614    1.525890    1.018910   2.3492   78.57 -0.2585  0.0215  0.2801  1222.9146  0.154613 -422.974256 -422.963851 -422.962907 -423.009497  38.068 -1829.166145 -1839.523808 -1850.192716 -1701.769267
104904  gdb_104905               CC1(C)OC1(CO)C#N       2.11791    1.513470    1.022940   4.8537   73.23 -0.2839  0.0021  0.2861  1199.4631  0.144280 -439.079805 -439.069744 -439.068799 -439.114842  36.031 -1746.794921 -1756.479267 -1766.554552 -1625.647406
104905  gdb_104906               CC1(O)CC1(CO)C#C       2.09810    1.463030    1.016250   1.0370   78.90 -0.2427  0.0273  0.2700  1218.0346  0.155128 -422.973225 -422.962880 -422.961936 -423.008038  38.443 -1828.519183 -1838.914497 -1849.583405 -1700.853732
104906  gdb_104907               CC1(O)CC1(CO)C#N       1.92163    1.644650    1.055650   4.6471   73.51 -0.2734  0.0268  0.3001  1164.4233  0.145131 -439.077629 -439.067773 -439.066829 -439.111861  36.313 -1745.429461 -1755.242447 -1765.318359 -1623.776801
104907  gdb_104908               CCC1(CC1(C)C)C#C       2.04812    1.432970    0.999450   0.7860   93.19 -0.2352  0.0548  0.2900  1321.6524  0.202249 -351.124680 -351.113835 -351.112891 -351.159745  41.036 -2196.225024 -2209.862050 -2222.902942 -2042.487829
104908  gdb_104909               CCC1(CC1(C)C)C#N       2.08280    1.433500    1.007310   4.1718   87.52 -0.2729  0.0375  0.3104  1294.8695  0.192109 -367.234325 -367.223833 -367.222889 -367.269333  38.836 -2116.424077 -2129.393433 -2141.841329 -1969.028488
104909  gdb_104910               CCC1(CC1(C)O)C#C       2.09163    1.445640    1.013320   2.0039   86.13 -0.2351  0.0553  0.2904  1272.1561  0.178382 -387.047623 -387.037003 -387.036059 -387.082474  39.968 -2011.537830 -2023.538312 -2035.393212 -1870.781287
104910  gdb_104911               CCC1(CC1(C)O)C#N       2.12764    1.447210    1.022040   5.3450   80.54 -0.2735  0.0376  0.3111  1245.2227  0.168132 -403.157133 -403.146856 -403.145912 -403.191907  37.814 -1931.652170 -1942.978707 -1954.240611 -1797.224682
104911  gdb_104912               CCC1(NC1(C)C)C#C       2.07237    1.462660    1.003390   1.1767   89.91 -0.2320  0.0384  0.2704  1297.4925  0.190835 -367.170625 -367.159888 -367.158943 -367.205730  40.221 -2076.451754 -2089.267370 -2101.714639 -1929.117033
104912  gdb_104913               CCC1(NC1(C)C)C#N       2.10202    1.464690    1.010910   3.1333   84.36 -0.2599  0.0193  0.2792  1271.3915  0.180588 -383.278426 -383.268033 -383.267089 -383.313444  38.088 -1995.493680 -2007.635979 -2019.490879 -1854.481740
104913  gdb_104914               CCC1(OC1(C)C)C#C       2.08237    1.488390    1.007780   1.7132   85.82 -0.2549  0.0286  0.2835  1278.5039  0.177803 -387.054462 -387.043721 -387.042777 -387.089822  39.621 -2015.829364 -2027.753918 -2039.608818 -1875.392223
104914  gdb_104915               CCC1(OC1(C)C)C#N       2.11689    1.487360    1.014210   4.0129   80.41 -0.2877  0.0090  0.2966  1253.2024  0.167475 -403.161100 -403.150688 -403.149743 -403.196328  37.573 -1934.141498 -1945.383322 -1956.644598 -1799.998899
104915  gdb_104916               CNC1(CC1(C)C)C#N       1.99552    1.548660    1.037200   4.8771   84.27 -0.2318  0.0323  0.2641  1249.2935  0.180433 -383.266871 -383.256433 -383.255489 -383.301809  38.473 -1988.242814 -2000.356875 -2012.211775 -1847.180673
104916  gdb_104917               CNC1(CC1(C)N)C#N       2.03996    1.546690    1.047690   5.7236   81.04 -0.2293  0.0373  0.2665  1221.5507  0.169485 -399.310424 -399.300148 -399.299203 -399.345150  38.071 -1866.968542 -1878.295079 -1889.556356 -1732.150743
104917  gdb_104918               CNC1(CC1(C)O)C#N       2.04346    1.559050    1.051350   6.0436   77.38 -0.2340  0.0333  0.2673  1201.1143  0.156384 -419.189079 -419.178827 -419.177883 -419.223877  37.516 -1803.094401 -1813.547446 -1824.216354 -1675.059347
104918  gdb_104919               COC1(CC1(C)C)C#C       2.05067    1.557430    1.054210   0.9001   86.53 -0.2375  0.0396  0.2771  1239.9215  0.178177 -387.039304 -387.028737 -387.027792 -387.074038  39.402 -2006.317583 -2018.351323 -2030.205596 -1865.487621
104919  gdb_104920               COC1(CC1(C)C)C#N       2.07117    1.562220    1.061740   3.6287   81.01 -0.2687  0.0212  0.2898  1214.1712  0.167842 -403.146773 -403.136507 -403.135563 -403.181473  37.351 -1925.151176 -1936.484616 -1947.746520 -1790.677253
104920  gdb_104921               COC1(CC1(C)N)C#N       2.10290    1.567180    1.072570   4.4282   77.70 -0.2508  0.0288  0.2796  1186.6784  0.156972 -419.190943 -419.180850 -419.179905 -419.225407  36.930 -1804.264078 -1814.816896 -1825.485177 -1676.019436
104921  gdb_104922               COC1(CC1(C)O)C#C       2.09386    1.569780    1.068050   1.9523   79.51 -0.2376  0.0411  0.2786  1191.9701  0.154236 -422.961746 -422.951377 -422.950433 -422.996328  38.378 -1821.316007 -1831.696261 -1842.365169 -1693.505601
104922  gdb_104923               COC1(CC1(C)O)C#N       2.09936    1.571350    1.073850   3.7462   74.03 -0.2633  0.0193  0.2826  1168.5780  0.144090 -439.071313 -439.061336 -439.060392 -439.105766  36.176 -1741.466114 -1751.203171 -1761.279084 -1619.952134
104923  gdb_104924               CC1(C)CC1(CO)C=O       2.01008    1.489700    1.006770   2.9590   80.20 -0.2468 -0.0234  0.2234  1253.9700  0.179555 -424.226472 -424.216171 -424.215227 -424.261199  38.123 -1987.091335 -1999.291365 -2011.146265 -1846.000956
104924  gdb_104925               CC1(C)NC1(CO)C=O       2.02947    1.543600    1.024100   2.6512   76.79 -0.2538 -0.0378  0.2160  1221.0348  0.168448 -440.274294 -440.264178 -440.263234 -440.309222  36.986 -1868.495899 -1879.922838 -1891.184742 -1733.909023
104925  gdb_104926               CC1(C)OC1(CO)C=O       2.07642    1.539930    1.020280   3.4601   72.97 -0.2524 -0.0380  0.2144  1209.7949  0.154826 -460.151790 -460.141492 -460.140548 -460.187087  36.825 -1803.894475 -1814.318654 -1824.987562 -1676.276714
104926  gdb_104927               CC1(O)CC1(CO)C=O       2.10696    1.488390    1.022680   2.7462   73.35 -0.2445 -0.0360  0.2085  1199.4254  0.156037 -460.157832 -460.148057 -460.147112 -460.192081  36.398 -1807.685884 -1818.438251 -1829.106531 -1679.410494
104927  gdb_104928               CCC1(CC1(C)C)C=O       2.20126    1.320870    1.002730   3.0663   87.71 -0.2429 -0.0155  0.2274  1321.0849  0.202833 -388.303862 -388.293224 -388.292280 -388.339025  39.556 -2171.987489 -2185.753782 -2198.794674 -2018.055766
104928  gdb_104929               CCC1(CC1(C)O)C=O       2.24849    1.340740    1.016840   4.2014   80.34 -0.2399 -0.0120  0.2279  1267.5621  0.179039 -424.230759 -424.220416 -424.219472 -424.265545  38.453 -1989.781466 -2001.955140 -2013.810040 -1848.728110
104929  gdb_104930               CCC1(NC1(C)C)C=O       2.20708    1.350350    1.007740   2.6069   84.79 -0.2521 -0.0292  0.2228  1297.1585  0.191315 -404.348529 -404.338002 -404.337058 -404.383788  38.727 -2051.412262 -2064.359028 -2076.806924 -1903.918154
104930  gdb_104931               CCC1(OC1(C)C)C=O       2.15815    1.393940    1.016620   2.4591   80.22 -0.2514 -0.0350  0.2163  1276.0822  0.178162 -424.233409 -424.222787 -424.221842 -424.269074  38.295 -1991.444365 -2003.442964 -2015.297237 -1850.942590
104931  gdb_104932               COC1(CC1(C)C)C=O       2.28431    1.400820    1.052360   2.9778   81.39 -0.2383 -0.0209  0.2174  1241.6949  0.178581 -424.218537 -424.208138 -424.207194 -424.253329  38.075 -1982.112051 -1994.250585 -2006.105485 -1841.062460
104932  gdb_104933               COC1(CC1(C)O)C=O       2.32496    1.407180    1.059210   2.4556   74.17 -0.2364 -0.0209  0.2155  1195.2124  0.154948 -460.145466 -460.135399 -460.134455 -460.179929  36.858 -1799.926108 -1810.495242 -1821.164150 -1671.785005
104933  gdb_104934                CCC1(CC1)C#CC#C       2.77602    0.865940    0.716660   1.4124  100.45 -0.2279 -0.0100  0.2179  1613.7969  0.156693 -348.697811 -348.687928 -348.686983 -348.732825  36.643 -1929.046125 -1939.732603 -1950.400883 -1802.018850
104934  gdb_104935                CCC1(CC1)C#CC#N       2.76931    0.864340    0.715150   5.6898   92.88 -0.2630 -0.0364  0.2266  1583.7264  0.146695 -364.799178 -364.789712 -364.788767 -364.834066  34.214 -1844.050658 -1854.109627 -1864.184912 -1723.321692
104935  gdb_104936                CCC1(CN1)C#CC#C       2.85769    0.862810    0.716440   2.2289   96.22 -0.2350 -0.0153  0.2196  1594.1435  0.145486 -364.734788 -364.725115 -364.724170 -364.769634  35.583 -1803.645354 -1813.574429 -1823.649713 -1682.890032
104936  gdb_104937                CCC1(CN1)C#CC#N       2.85059    0.860920    0.714730   6.1475   88.58 -0.2667 -0.0418  0.2249  1564.5844  0.135382 -380.835239 -380.825957 -380.825012 -380.869965  33.250 -1718.075089 -1727.360340 -1736.842628 -1603.621840
104937  gdb_104938                CCC1(CO1)C#CC#C       2.92742    0.862150    0.718800   1.6861   92.17 -0.2452 -0.0275  0.2178  1572.4529  0.132581 -384.617572 -384.607943 -384.606999 -384.652489  34.930 -1742.362197 -1751.430330 -1760.913246 -1628.388993
104938  gdb_104939                CCC1(CO1)C#CC#N       2.92105    0.860030    0.716950   4.8056   84.57 -0.2827 -0.0544  0.2283  1543.3129  0.122492 -400.716642 -400.707416 -400.706471 -400.751414  32.582 -1655.925342 -1664.357181 -1673.246473 -1548.238523
104939  gdb_104940                COC1(CC1)C#CC#C       3.11977    0.860660    0.728910   1.1404   93.43 -0.2324 -0.0217  0.2108  1552.5670  0.132707 -384.608718 -384.599167 -384.598223 -384.643369  34.921 -1736.806233 -1745.923311 -1755.406227 -1622.666110
104940  gdb_104941                COC1(CC1)C#CC#N       3.11319    0.857950    0.726810   4.8853   85.97 -0.2648 -0.0484  0.2164  1523.6528  0.122536 -400.708923 -400.699742 -400.698798 -400.743484  32.644 -1651.081601 -1659.541677 -1668.431597 -1543.262377
104941  gdb_104942                C#CC#CC1(CC1)CO       2.85196    0.869800    0.720160   1.2162   93.46 -0.2364 -0.0194  0.2169  1560.5231  0.133588 -384.619325 -384.609775 -384.608831 -384.654144  35.064 -1743.462220 -1752.579926 -1762.062842 -1629.427520
104942  gdb_104943                C1CC1(CO)C#CC#N       2.85183    0.862370    0.715520   4.6071   85.99 -0.2712 -0.0450  0.2262  1536.5395  0.123395 -400.719763 -400.710560 -400.709615 -400.754562  32.798 -1657.883798 -1666.330069 -1675.219362 -1550.213921
104943  gdb_104944                OCC1(CN1)C#CC#C       2.96018    0.860960    0.718110   1.6919   89.31 -0.2437 -0.0229  0.2208  1545.0748  0.122254 -400.656032 -400.646653 -400.645709 -400.690847  34.050 -1617.892022 -1626.227852 -1635.117772 -1510.232185
104944  gdb_104945                OCC1(CN1)C#CC#N       2.97150    0.851200    0.712560   4.9638   81.77 -0.2748 -0.0486  0.2262  1522.9071  0.112021 -416.755513 -416.746480 -416.745536 -416.790272  31.828 -1531.713073 -1539.376841 -1547.673765 -1430.395470
104945  gdb_104946                OCC1(CO1)C#CC#C       3.06520    0.851020    0.717150   1.8149   85.17 -0.2482 -0.0308  0.2174  1533.2253  0.109417 -420.537272 -420.527985 -420.527041 -420.572059  33.344 -1555.639992 -1563.144999 -1571.441923 -1454.700149
104946  gdb_104947                OCC1(CO1)C#CC#N       3.04072    0.852570    0.716370   5.2515   77.57 -0.2851 -0.0575  0.2276  1501.4949  0.099296 -436.635931 -436.627050 -436.626106 -436.670518  31.025 -1468.945231 -1475.815827 -1483.519755 -1374.257260
104947  gdb_104948                CCC1(CC1)C#CC=O       2.69956    0.838830    0.695200   4.2118   90.55 -0.2584 -0.0541  0.2043  1644.6422  0.156889 -385.864915 -385.854923 -385.853979 -385.900857  35.192 -1897.229536 -1907.846988 -1918.515896 -1770.528566
104948  gdb_104949                CCC1(CN1)C#CC=O       2.70087    0.852810    0.703570   4.1751   86.19 -0.2606 -0.0605  0.2001  1608.1819  0.145460 -401.901436 -401.891566 -401.890621 -401.937494  34.286 -1771.542621 -1781.347449 -1791.422733 -1651.291816
104949  gdb_104950                CCC1(CO1)C#CC=O       2.76606    0.847170    0.705100   2.8582   82.08 -0.2709 -0.0693  0.2016  1589.7153  0.132566 -421.783370 -421.773556 -421.772611 -421.819523  33.612 -1709.726082 -1718.677498 -1728.159786 -1596.272454
104950  gdb_104951                COC1(CC1)C#CC=O       3.00806    0.834320    0.706010   3.4196   83.85 -0.2593 -0.0602  0.1991  1582.7537  0.132670 -421.775844 -421.766129 -421.765185 -421.811448  33.650 -1705.003449 -1714.016988 -1723.499904 -1591.205319
104951  gdb_104952                C1CC1(CO)C#CC=O       2.76467    0.839290    0.695460   2.8991   83.46 -0.2655 -0.0616  0.2039  1594.0791  0.133576 -421.785859 -421.776121 -421.775177 -421.821730  33.788 -1711.287952 -1720.287058 -1729.769974 -1597.657367
104952  gdb_104953                OCC1(CN1)C#CC=O       2.78685    0.857190    0.706680   3.4397   79.17 -0.2686 -0.0683  0.2004  1554.9884  0.122174 -437.822358 -437.812757 -437.811813 -437.858445  32.826 -1585.587231 -1593.783126 -1602.673046 -1478.469562
104953  gdb_104954                OCC1(CO1)C#CC=O       2.89801    0.830360    0.702600   3.7828   74.83 -0.2720 -0.0706  0.2014  1554.9602  0.109355 -457.702632 -457.693138 -457.692194 -457.738717  32.069 -1522.729027 -1530.103513 -1538.400437 -1422.347667
104954  gdb_104955              CCC1(CC1)C(=O)C#C       2.03233    1.565100    1.043730   2.7816   83.21 -0.2598 -0.0568  0.2030  1204.9788  0.156500 -385.864028 -385.854347 -385.853403 -385.898751  35.774 -1896.672935 -1907.485543 -1918.154451 -1769.207032
104955  gdb_104956              CCC1(CC1)C(=O)C#N       2.03874    1.577440    1.049100   4.1489   77.86 -0.2891 -0.0834  0.2057  1179.5677  0.145864 -401.965492 -401.956068 -401.955123 -402.000183  34.007 -1811.738337 -1821.823034 -1831.898319 -1690.629728
104956  gdb_104957              CCC1(CN1)C(=O)C#C       2.51108    1.345700    1.030440   2.6582   79.31 -0.2499 -0.0566  0.1933  1207.3153  0.145181 -401.902747 -401.893182 -401.892238 -401.937336  34.925 -1772.365285 -1782.361503 -1792.437415 -1651.192670
104957  gdb_104958              CCC1(CN1)C(=O)C#N       2.52642    1.348420    1.033650   5.0832   74.05 -0.2739 -0.0835  0.1904  1183.2459  0.134519 -418.003877 -417.994574 -417.993630 -418.038379  33.183 -1687.221099 -1696.492544 -1705.975460 -1572.371264
104958  gdb_104959              CCC1(CO1)C(=O)C#C       2.50760    1.360730    1.055530   2.1027   75.74 -0.2631 -0.0668  0.1963  1180.3180  0.132304 -421.785015 -421.775493 -421.774549 -421.819745  34.207 -1710.758334 -1719.892982 -1729.375898 -1596.411761
104959  gdb_104960              CCC1(CO1)C(=O)C#N       2.54144    1.363170    1.055350   4.0210   70.60 -0.2919 -0.0950  0.1969  1156.9998  0.121684 -437.884834 -437.875597 -437.874653 -437.919393  32.448 -1624.791483 -1633.215792 -1642.105712 -1516.714981
104960  gdb_104961              CNC1(CC1)C(=O)C#N       2.12260    1.600400    1.068430   3.4258   74.65 -0.2434 -0.0848  0.1586  1142.6565  0.134350 -418.003605 -417.994213 -417.993269 -418.038158  33.616 -1687.050416 -1696.266014 -1705.748930 -1572.232585
104961  gdb_104962              COC1(CC1)C(=O)C#C       2.20844    1.593790    1.073920   2.4154   76.72 -0.2517 -0.0604  0.1913  1141.1181  0.132326 -421.776814 -421.767361 -421.766417 -421.811227  34.288 -1705.612133 -1714.790079 -1724.272995 -1591.066640
104962  gdb_104963              COC1(CC1)C(=O)C#N       2.21577    1.607630    1.076680   4.1512   71.46 -0.2767 -0.0875  0.1893  1117.1588  0.121621 -437.877706 -437.868490 -437.867546 -437.912103  32.572 -1620.318599 -1628.756085 -1637.646005 -1512.140440
104963  gdb_104964              C#CC(=O)C1(CC1)CO       2.12499    1.623700    1.039570   1.9111   76.40 -0.2653 -0.0661  0.1992  1147.6098  0.133316 -421.786764 -421.777414 -421.776470 -421.821212  34.265 -1711.855847 -1721.098427 -1730.581343 -1597.332317
104964  gdb_104965              C1CC1(CO)C(=O)C#N       2.14399    1.639830    1.050210   3.2492   70.94 -0.2834 -0.0909  0.1926  1119.5909  0.122528 -437.887491 -437.878324 -437.877380 -437.921947  32.650 -1626.458775 -1634.927009 -1643.816929 -1518.317639
104965  gdb_104966              OCC1(CN1)C(=O)C#C       2.60721    1.387320    1.014110   3.0915   72.42 -0.2577 -0.0692  0.1886  1154.9090  0.122181 -437.826505 -437.817395 -437.816451 -437.860731  33.099 -1588.189511 -1596.693513 -1605.583433 -1479.904048
104966  gdb_104967              OCC1(CN1)C(=O)C#N       2.61494    1.387100    1.019400   3.9679   67.17 -0.2793 -0.0952  0.1841  1131.1170  0.111406 -453.926016 -453.917120 -453.916176 -453.960197  31.480 -1502.029388 -1509.778496 -1518.075420 -1400.093061
104967  gdb_104968              OCC1(CO1)C(=O)C#C       2.50035    1.352080    1.084590   3.5513   68.41 -0.2657 -0.0702  0.1956  1129.5544  0.109131 -457.704172 -457.694989 -457.694044 -457.738777  32.607 -1523.695391 -1531.265032 -1539.561329 -1422.385318
104968  gdb_104969              OCC1(CO1)C(=O)C#N       2.53397    1.365440    1.080200   4.2528   63.36 -0.2886 -0.0984  0.1903  1105.3339  0.098421 -473.803465 -473.794553 -473.793608 -473.837905  30.897 -1437.398471 -1444.248987 -1451.952287 -1342.362233
104969  gdb_104970              CCC1(CC1)C(=O)C=O       1.92818    1.631550    1.074300   1.6505   77.00 -0.2486 -0.0918  0.1569  1184.8594  0.156712 -423.037260 -423.027617 -423.026672 -423.072564  34.642 -1868.701722 -1879.537547 -1890.205828 -1741.344378
104970  gdb_104971              CCC1(CN1)C(=O)C=O       1.84493    1.513380    1.308610   2.3863   72.76 -0.2412 -0.0859  0.1554  1125.9050  0.144606 -439.071299 -439.061472 -439.060528 -439.107057  34.166 -1741.457329 -1751.288513 -1761.364425 -1620.762248
104971  gdb_104972              CCC1(CO1)C(=O)C=O       2.53592    1.387170    1.035430   1.5547   69.70 -0.2534 -0.0950  0.1583  1173.1375  0.132310 -458.957477 -458.947979 -458.947035 -458.992430  33.262 -1682.303938 -1691.453020 -1700.935936 -1567.841277
104972  gdb_104973              COC1(CC1)C(=O)C=O       2.10104    1.698980    1.067390   1.6757   70.73 -0.2439 -0.0886  0.1552  1129.3757  0.132238 -458.948898 -458.939448 -458.938503 -458.983911  33.347 -1676.920539 -1686.099740 -1695.582029 -1562.495527
104973  gdb_104974              C1CC1(CO)C(=O)C=O       1.98898    1.607460    1.142450   2.6716   69.77 -0.2473 -0.0852  0.1621  1118.8886  0.133314 -458.959527 -458.950150 -458.949206 -458.994478  33.274 -1683.590332 -1692.815342 -1702.298258 -1569.126415
104974  gdb_104975              OCC1(CN1)C(=O)C=O       1.92511    1.842420    1.089700   1.5207   66.01 -0.2565 -0.1108  0.1457  1093.1419  0.122614 -474.998362 -474.989427 -474.988483 -475.032941  31.762 -1559.355472 -1567.968661 -1576.858581 -1451.035496
104975  gdb_104976              OCC1(CO1)C(=O)C=O       1.95705    1.636200    1.245760   2.1236   62.02 -0.2600 -0.1108  0.1492  1053.8053  0.109052 -494.873775 -494.864646 -494.863702 -494.908423  31.581 -1493.446947 -1501.049846 -1509.346770 -1391.907833
104976  gdb_104977              CC(C)(C)C1(CC1)CO       2.31970    1.253840    1.085240   1.4887   88.04 -0.2509  0.0731  0.3239  1302.3306  0.226766 -389.476574 -389.465761 -389.464817 -389.511392  41.978 -2280.023204 -2295.456787 -2309.683671 -2112.504028
104977  gdb_104978              CC(C)(C)C1(CO)CN1       2.36979    1.266180    1.100080   3.0739   84.07 -0.2425  0.0606  0.3031  1271.8299  0.216045 -405.525609 -405.515276 -405.514332 -405.559981  40.384 -2162.188936 -2177.034544 -2190.668432 -2000.767266
104978  gdb_104979              CC(C)(C)C1(CO)CO1       2.40223    1.279630    1.110640   2.0158   80.45 -0.2594  0.0758  0.3352  1250.0202  0.203393 -425.410044 -425.399787 -425.398843 -425.444389  39.719 -2101.941797 -2115.946543 -2128.987435 -1947.240748
104979  gdb_104980              CC(C)(C1(CC1)CO)O       2.36748    1.280030    1.092100   0.5997   81.00 -0.2565  0.0724  0.3289  1254.0071  0.203053 -425.409107 -425.398466 -425.397522 -425.443988  40.886 -2101.353821 -2115.117603 -2128.158495 -1946.989117
104980  gdb_104981              CC(C)(O)C1(CO)CN1       2.43402    1.281930    1.119840   3.7571   77.42 -0.2418  0.0551  0.2969  1220.3983  0.192326 -441.460143 -441.449871 -441.448927 -441.494732  39.315 -1984.775199 -1997.881352 -2010.329248 -1836.604636
104981  gdb_104982              CC(C)(O)C1(CO)CO1       2.47382    1.281360    1.122730   0.6988   73.46 -0.2630  0.0711  0.3341  1203.8953  0.179721 -461.344226 -461.334181 -461.333237 -461.378577  38.451 -1924.307177 -1936.667222 -1948.522122 -1782.724831
104982  gdb_104983              CCC1(CC1)C(C)(C)C       2.24431    1.246160    1.072900   0.1974   94.85 -0.2597  0.0787  0.3384  1363.5866  0.250297 -353.552375 -353.541429 -353.540485 -353.587358  43.186 -2463.922246 -2481.050104 -2496.462980 -2283.391672
104983  gdb_104984              CCC1(CC1)C(C)(C)O       2.30201    1.260310    1.075310   1.4733   87.96 -0.2548  0.0675  0.3223  1319.4462  0.226258 -389.482359 -389.471414 -389.470469 -389.518074  42.265 -2283.653343 -2299.004096 -2313.230352 -2116.697044
104984  gdb_104985              CCC1(CO1)C(C)(C)C       2.34078    1.266500    1.091020   1.6066   87.80 -0.2574  0.0802  0.3376  1315.0917  0.226241 -389.483840 -389.473001 -389.472057 -389.519210  41.578 -2284.582684 -2299.999953 -2314.226837 -2117.409894
104985  gdb_104986              CCC1(CO1)C(C)(C)O       2.39533    1.276460    1.107520   1.8349   80.68 -0.2573  0.0781  0.3354  1265.3915  0.202914 -425.419834 -425.409428 -425.408484 -425.454455  40.039 -2108.085110 -2121.996357 -2135.037249 -1953.557254
104986  gdb_104987              CC(C)(C)C1(CC1)OC       2.22797    1.364910    1.151090   0.9754   88.35 -0.2296  0.0801  0.3097  1271.6983  0.225602 -389.470328 -389.459358 -389.458413 -389.505937  41.943 -2276.103782 -2291.438847 -2305.665104 -2109.080967
104987  gdb_104988              CC(C)(C1(CC1)OC)O       2.27867    1.385130    1.161810   2.1453   81.32 -0.2418  0.0779  0.3196  1225.4319  0.202273 -425.402316 -425.391766 -425.390822 -425.437202  40.539 -2097.092407 -2110.913293 -2123.954185 -1942.730841
104988  gdb_104989               CC(C#C)C1(CO)CC1       2.29630    1.285650    1.034230   1.7909   84.08 -0.2543  0.0551  0.3094  1262.0028  0.179911 -387.039024 -387.028757 -387.027813 -387.074204  38.446 -2006.141880 -2018.363873 -2030.218773 -1865.591787
104989  gdb_104990               CC(C#C)C1(CO)CN1       2.58891    1.306630    1.003730   2.0167   79.93 -0.2498  0.0397  0.2896  1227.8413  0.169398 -403.084561 -403.074734 -403.073790 -403.119121  36.914 -1886.112586 -1897.721503 -1908.983407 -1751.550811
104990  gdb_104991               CC(C#C)C1(CO)CO1       2.95668    1.131510    0.971820   1.5404   76.43 -0.2593  0.0452  0.3045  1266.9552  0.156386 -422.966479 -422.956723 -422.955778 -423.001144  36.304 -1824.286007 -1835.050924 -1845.719205 -1696.527685
104991  gdb_104992               CC(C#N)C1(CO)CC1       2.23529    1.268730    1.067610   3.2198   78.55 -0.2821  0.0370  0.3190  1234.9840  0.169965 -403.150192 -403.140395 -403.139451 -403.185071  36.151 -1927.296630 -1938.924371 -1950.186275 -1792.935030
104992  gdb_104993               CC(C#N)C1(CO)CN1       2.58765    1.316720    1.007930   1.9657   74.79 -0.2636  0.0207  0.2842  1201.3783  0.159018 -419.192167 -419.182632 -419.181688 -419.226737  34.945 -1805.032149 -1815.935117 -1826.604025 -1676.854023
104993  gdb_104994               CC(C#N)C1(CO)CO1       2.94923    1.140300    0.979750   2.7636   71.38 -0.2787  0.0259  0.3046  1237.5426  0.146070 -439.074209 -439.064773 -439.063829 -439.108765  34.279 -1743.283380 -1753.359920 -1763.435832 -1621.834034
104994  gdb_104995               CCC1(CC1)C(C)C#C       2.27851    1.246190    1.022780   0.6261   90.94 -0.2554  0.0543  0.3097  1322.7655  0.203330 -351.116727 -351.106263 -351.105319 -351.151935  39.759 -2191.234445 -2205.110552 -2218.151444 -2037.586984
104995  gdb_104996               CCC1(CC1)C(C)C#N       2.27210    1.258860    1.032820   3.9980   85.62 -0.2818  0.0364  0.3182  1293.1068  0.193078 -367.226005 -367.215867 -367.214923 -367.261132  37.683 -2111.203202 -2124.394696 -2136.842593 -1963.882287
104996  gdb_104997               CCC1(CC1)C(N)C#N       2.32358    1.259470    1.037960   2.8381   82.50 -0.2675  0.0275  0.2950  1268.6722  0.182311 -383.270244 -383.260218 -383.259274 -383.305315  37.189 -1990.359402 -2002.731997 -2014.586897 -1849.380720
104997  gdb_104998               CCC1(CC1)C(O)C#C       2.35070    1.247000    1.033820   1.3155   83.85 -0.2660  0.0329  0.2989  1278.5918  0.179751 -387.041409 -387.031152 -387.030208 -387.076608  38.487 -2007.638489 -2019.866757 -2031.721657 -1867.100319
104998  gdb_104999               CCC1(CC1)C(O)C#N       2.34467    1.256280    1.045200   3.6542   78.70 -0.2931  0.0136  0.3067  1249.6230  0.169433 -403.148389 -403.138482 -403.137538 -403.183442  36.427 -1926.165231 -1937.723947 -1948.985851 -1791.912818
104999  gdb_105000               CCC1(CN1)C(C)C#N       2.34824    1.276030    1.022660   5.4261   82.21 -0.2537  0.0401  0.2938  1272.4315  0.181822 -383.266192 -383.256201 -383.255257 -383.301194  36.763 -1987.816735 -2000.211293 -2012.066193 -1846.794755
105000  gdb_105001               CCC1(CN1)C(N)C#N       1.88743    1.679840    1.036080   3.3006   78.89 -0.2536  0.0292  0.2828  1207.6678  0.171354 -399.310900 -399.301159 -399.300215 -399.345569  36.094 -1867.267236 -1878.929491 -1890.191395 -1732.413670
105001  gdb_105002               CCC1(CN1)C(O)C#C       2.41858    1.273230    1.020670   1.8232   80.45 -0.2416  0.0341  0.2757  1257.6656  0.168371 -403.080989 -403.070797 -403.069852 -403.116472  37.654 -1883.871124 -1895.251000 -1906.512277 -1749.888540
105002  gdb_105003               CCC1(CN1)C(O)C#N       1.90905    1.696400    1.043370   4.8228   74.94 -0.2726  0.0210  0.2936  1182.0154  0.158690 -419.191714 -419.182242 -419.181298 -419.226240  34.920 -1804.747887 -1815.690389 -1826.359297 -1676.542151
105003  gdb_105004               CCC1(CO1)C(C)C#C       2.21504    1.182050    1.071070   1.1758   83.64 -0.2568  0.0486  0.3054  1300.8240  0.179337 -387.043919 -387.033607 -387.032663 -387.079286  38.154 -2009.213537 -2021.407292 -2033.262192 -1868.780788
105004  gdb_105005               CCC1(CO1)C(C)C#N       2.23117    1.184600    1.077300   2.3213   78.58 -0.2806  0.0296  0.3102  1274.0628  0.169121 -403.152041 -403.142086 -403.141142 -403.187229  36.068 -1928.456894 -1939.985489 -1951.247393 -1794.289194
105005  gdb_105006               CCC1(CO1)C(N)C#N       2.32011    1.353810    0.973640   3.4098   75.35 -0.2675  0.0244  0.2919  1250.5292  0.158532 -419.195307 -419.185644 -419.184700 -419.229919  35.408 -1807.002527 -1817.825175 -1828.494083 -1678.850756
105006  gdb_105007               CCC1(CO1)C(O)C#C       2.44422    1.268060    1.035990   1.7031   76.81 -0.2562  0.0259  0.2821  1238.0827  0.155625 -422.964444 -422.954339 -422.953395 -422.999756  36.924 -1823.009026 -1833.554943 -1844.223851 -1695.656702
105007  gdb_105008               CCC1(CO1)C(O)C#N       2.45283    1.283540    1.041190   4.0379   71.78 -0.2802  0.0052  0.2855  1209.2423  0.145312 -439.070321 -439.060584 -439.059640 -439.105497  34.859 -1740.843625 -1750.731285 -1760.807197 -1619.783334
105008  gdb_105009               CNC1(CC1)C(N)C#N       1.96489    1.424270    1.198410   3.4057   79.08 -0.2341  0.0341  0.2682  1183.9764  0.171051 -399.307212 -399.297287 -399.296343 -399.341959  36.607 -1864.952983 -1876.499776 -1887.761680 -1730.148362
105009  gdb_105010               CNC1(CC1)C(O)C#N       2.00456    1.374780    1.244210   2.8593   75.63 -0.2368  0.0104  0.2471  1159.6937  0.157857 -419.184767 -419.174879 -419.173935 -419.219741  36.017 -1800.388582 -1811.070040 -1821.738948 -1672.463970
105010  gdb_105011               COC1(CC1)C(C)C#C       2.00184    1.369680    1.237830   0.6429   84.04 -0.2437  0.0482  0.2919  1203.6869  0.178947 -387.032112 -387.021710 -387.020766 -387.067354  38.453 -2001.804538 -2013.941817 -2025.796717 -1861.293350
105011  gdb_105012               COC1(CC1)C(C)C#N       2.00956    1.388830    1.244960   3.0073   78.91 -0.2647  0.0304  0.2951  1175.9141  0.168746 -403.141479 -403.131431 -403.130487 -403.176571  36.337 -1921.829144 -1933.299381 -1944.561285 -1787.601204
105012  gdb_105013               COC1(CC1)C(N)C#N       2.22089    1.333090    1.134320   3.8892   75.82 -0.2593  0.0299  0.2892  1190.4228  0.158149 -419.180730 -419.170874 -419.169930 -419.215675  35.724 -1797.855328 -1808.556867 -1819.225775 -1669.912518
105013  gdb_105014               COC1(CC1)C(O)C#C       2.18622    1.346150    1.156930   0.6609   77.20 -0.2454  0.0331  0.2785  1188.2748  0.155320 -422.952748 -422.942526 -422.941581 -422.988229  37.178 -1815.669681 -1826.142179 -1836.810459 -1688.423406
105014  gdb_105015               COC1(CC1)C(O)C#N       2.05964    1.478640    1.101460   3.6165   72.18 -0.2676  0.0089  0.2765  1169.2735  0.145046 -439.059540 -439.049749 -439.048805 -439.094613  35.122 -1734.078451 -1743.932225 -1754.008137 -1612.953526
105015  gdb_105016               NC(C#N)C1(CO)CC1       2.51405    1.329350    0.998630   1.2581   75.63 -0.2606  0.0152  0.2757  1205.1398  0.159838 -419.195910 -419.186578 -419.185634 -419.229963  34.910 -1807.380915 -1818.411268 -1829.080176 -1678.878367
105016  gdb_105017               NC(C#N)C1(CO)CN1       1.96883    1.440620    1.312760   4.5655   71.64 -0.2527  0.0184  0.2712  1108.2929  0.147992 -435.231719 -435.222320 -435.221376 -435.265909  34.631 -1681.247213 -1691.346343 -1701.422255 -1559.208008
105017  gdb_105018               NC(C#N)C1(CO)CO1       2.63784    1.309110    1.030830   4.2787   67.78 -0.2573  0.0192  0.2765  1162.2317  0.135365 -455.114265 -455.104941 -455.103997 -455.148940  33.738 -1619.814710 -1629.072350 -1638.555266 -1504.817410
105018  gdb_105019               OCC1(CC1)C(O)C#C       2.10427    1.376190    1.263290   2.3154   76.81 -0.2651  0.0347  0.2998  1142.1957  0.157281 -422.965891 -422.956314 -422.955370 -422.999978  36.367 -1823.917032 -1834.794273 -1845.463181 -1695.796009
105019  gdb_105020               OCC1(CC1)C(O)C#N       2.53012    1.359850    1.017350   6.1957   71.95 -0.2774  0.0237  0.3011  1176.1891  0.146421 -439.071530 -439.062172 -439.061227 -439.105864  34.541 -1741.602284 -1751.727769 -1761.803054 -1620.013630
105020  gdb_105021               OCC1(CN1)C(O)C#C       1.97938    1.726000    1.068630   1.3876   73.26 -0.2624  0.0272  0.2896  1137.8805  0.146114 -439.010337 -439.001036 -439.000091 -439.044308  35.140 -1703.203126 -1713.364379 -1723.439663 -1581.386686
105021  gdb_105022               OCC1(CN1)C(O)C#N       1.98048    1.766670    1.083050   3.9669   68.07 -0.2804  0.0083  0.2887  1106.9902  0.135657 -455.117202 -455.108229 -455.107285 -455.151004  33.135 -1621.657704 -1631.135599 -1640.618515 -1506.112589
105022  gdb_105023               OCC1(CO1)C(O)C#C       2.37885    1.369610    0.989310   0.3399   69.23 -0.2656  0.0233  0.2889  1190.5450  0.133192 -458.891324 -458.881987 -458.881043 -458.925436  34.779 -1640.792335 -1650.042446 -1659.525362 -1525.801939
105023  gdb_105024               OCC1(CO1)C(O)C#N       2.43935    1.304060    1.070440   3.7256   64.67 -0.2800  0.0029  0.2830  1148.7401  0.122218 -474.992875 -474.983555 -474.982611 -475.027418  33.243 -1555.912331 -1564.283928 -1573.173848 -1447.569764
105024  gdb_105025               CC(C=O)C1(CO)CC1       2.15632    1.309800    1.046200   3.7572   78.73 -0.2469 -0.0240  0.2229  1252.9558  0.179733 -424.214221 -424.203943 -424.202999 -424.250000  37.328 -1979.403722 -1991.618185 -2003.473085 -1838.973483
105025  gdb_105026               CC(C=O)C1(CO)CN1       2.65217    1.199550    0.938100   2.4162   75.06 -0.2524 -0.0449  0.2075  1279.3096  0.169133 -440.258677 -440.248858 -440.247914 -440.293987  35.831 -1858.696091 -1870.309400 -1881.571304 -1724.348924
105026  gdb_105027               CC(C=O)C1(CO)CO1       2.89304    1.071370    0.937980   1.3294   71.59 -0.2516 -0.0305  0.2211  1297.3537  0.156203 -460.143597 -460.133733 -460.132789 -460.179182  35.301 -1798.753293 -1809.449812 -1820.118720 -1671.316256
105027  gdb_105028               CCC1(CC1)C(C)C=O       2.09235    1.257480    1.052880   2.5946   85.49 -0.2487 -0.0260  0.2228  1313.5574  0.203253 -388.292384 -388.281894 -388.280949 -388.328332  38.607 -2164.784941 -2178.644105 -2191.684369 -2011.345813
105028  gdb_105029               CCC1(CC1)C(O)C=O       2.09707    1.313470    1.086410   2.2480   78.86 -0.2637 -0.0380  0.2257  1248.7091  0.180130 -424.224876 -424.214947 -424.214003 -424.260036  36.725 -1986.089830 -1998.523294 -2010.378194 -1845.271163
105029  gdb_105030               CCC1(CC1)N(C)C=O       2.03972    1.304540    1.110380   3.8400   82.93 -0.2372  0.0293  0.2665  1268.4888  0.192782 -404.365128 -404.354893 -404.353948 -404.400456  37.377 -2061.828284 -2074.958282 -2087.405551 -1914.377474
105030  gdb_105031               CCC1(CN1)C(O)C=O       2.50100    1.233090    0.984270   2.5927   75.35 -0.2523 -0.0341  0.2182  1270.1071  0.168974 -440.266978 -440.257213 -440.256269 -440.302104  35.769 -1863.905043 -1875.552237 -1886.814141 -1729.442414
105031  gdb_105032               CCC1(CO1)C(C)C=O       2.19747    1.123910    1.079470   1.9387   78.56 -0.2511 -0.0314  0.2197  1310.2390  0.179025 -424.219719 -424.209285 -424.208340 -424.256307  37.116 -1982.853766 -1994.970338 -2006.824610 -1842.931182
105032  gdb_105033               CCC1(CO1)C(O)C=O       2.54999    1.230530    0.987890   1.2039   71.83 -0.2660 -0.0422  0.2238  1252.4762  0.156024 -460.149385 -460.139636 -460.138692 -460.184718  35.139 -1802.385316 -1813.153998 -1823.822906 -1674.790146
105033  gdb_105034               CN(C=O)C1(CC1)CO       2.13170    1.291160    1.085790   2.7372   75.99 -0.2410  0.0238  0.2648  1230.7453  0.169386 -440.285770 -440.275748 -440.274804 -440.320924  36.125 -1875.697192 -1887.183117 -1898.445021 -1741.252134
105034  gdb_105035               COC1(CC1)C(C)C=O       2.23130    1.135930    1.117560   3.1436   79.13 -0.2298 -0.0156  0.2142  1287.1286  0.178748 -424.207369 -424.196873 -424.195929 -424.243855  37.380 -1975.104030 -1987.181696 -1999.036596 -1835.117440
105035  gdb_105036               COC1(CC1)C(O)C=O       2.30409    1.321120    1.157190   1.8975   72.07 -0.2513 -0.0351  0.2161  1172.0009  0.155974 -460.140604 -460.130849 -460.129904 -460.175586  35.269 -1796.875159 -1807.640076 -1818.308356 -1669.059733
105036  gdb_105037               OCC1(CC1)C(O)C=O       1.99295    1.480710    1.367680   2.0949   71.47 -0.2533 -0.0422  0.2110  1094.9845  0.157895 -460.146330 -460.137090 -460.136146 -460.180269  34.430 -1800.468276 -1811.556360 -1822.225268 -1671.998358
105037  gdb_105038               OCC1(CN1)C(O)C=O       3.22131    1.102370    0.915130   2.8382   68.20 -0.2506 -0.0353  0.2153  1262.4982  0.145533 -476.190334 -476.180722 -476.179778 -476.225147  34.550 -1679.477010 -1689.442481 -1699.518393 -1557.932910
105038  gdb_105039               OCC1(CO1)C(O)C=O       2.45161    1.372740    1.020340   1.0557   64.25 -0.2660 -0.0496  0.2164  1159.7104  0.132723 -496.069562 -496.060108 -496.059164 -496.104491  33.717 -1615.962432 -1625.138496 -1634.621412 -1501.228686
105039  gdb_105040              CC1(CC1)C2(CC2)CO       2.51211    1.325000    1.038220   1.4128   85.16 -0.2382  0.0731  0.3112  1260.3958  0.204913 -388.254989 -388.245316 -388.244372 -388.288949  38.048 -2141.319242 -2155.691080 -2168.731972 -1986.632626
105040  gdb_105041              CC1(CC1)C1(CO)CN1       2.62249    1.243690    1.116110   2.9681   81.07 -0.2439  0.0676  0.3115  1226.2751  0.193895 -404.307876 -404.298431 -404.297487 -404.342034  36.648 -2025.902139 -2039.527869 -2051.975765 -1877.717144
105041  gdb_105042              CC1(CC1)C1(CO)CO1       2.66035    1.267410    1.124620   1.8732   77.47 -0.2592  0.0825  0.3417  1202.6815  0.181172 -424.192970 -424.183591 -424.182647 -424.226836  36.029 -1966.068528 -1978.847121 -1990.702021 -1824.437864
105042  gdb_105043              CC1(CN1)C1(CO)CC1       2.59292    1.234620    1.102620   1.8959   81.41 -0.2426  0.0711  0.3137  1234.3449  0.193487 -404.305160 -404.295437 -404.294493 -404.339616  37.182 -2024.197824 -2037.649107 -2050.097003 -1876.199827
105043  gdb_105044              CC1(CN1)C1(CO)CN1       2.66472    1.266180    1.109620   3.8407   77.75 -0.2407  0.0663  0.3071  1203.7488  0.182622 -420.349276 -420.339958 -420.339014 -420.383754  35.685 -1903.276840 -1916.093084 -1927.947984 -1761.670022
105044  gdb_105045              CC1(CN1)C1(CO)CO1       2.67100    1.252640    1.151790   3.1888   74.15 -0.2436  0.0706  0.3142  1181.3275  0.169776 -440.233360 -440.224044 -440.223100 -440.267364  35.204 -1842.809445 -1854.738391 -1866.000295 -1707.642752
105045  gdb_105046              CC1(CO1)C1(CO)CC1       2.63676    1.241200    1.101000   1.7691   77.64 -0.2615  0.0646  0.3261  1214.3079  0.180567 -424.189189 -424.179539 -424.178595 -424.223522  36.553 -1963.695917 -1976.304455 -1988.159355 -1822.358300
105046  gdb_105047              CC1(CO1)C1(CO)CN1       2.64440    1.238180    1.148620   3.4824   74.10 -0.2504  0.0655  0.3159  1184.4013  0.169700 -440.231808 -440.222466 -440.221522 -440.266459  35.146 -1841.835551 -1853.748182 -1865.010086 -1707.074856
105047  gdb_105048              CC1(CO1)C1(CO)CO1       2.68685    1.263290    1.154950   2.6759   70.39 -0.2603  0.0736  0.3340  1161.2671  0.156819 -460.116353 -460.107058 -460.106114 -460.150503  34.592 -1781.657438 -1792.711009 -1803.379917 -1653.319925
105048  gdb_105049              CCC1(CC1)C2(CC2)C       2.41859    1.321660    1.021340   0.1360   92.02 -0.2395  0.0871  0.3267  1323.2456  0.228459 -352.330907 -352.321060 -352.320116 -352.365175  39.269 -2325.291703 -2341.332088 -2355.558972 -2157.683421
105049  gdb_105050              CCC1(CC1)C1(C)CO1       2.56767    1.238080    1.097470   1.8590   84.72 -0.2602  0.0885  0.3487  1270.4579  0.203878 -388.266133 -388.256171 -388.255227 -388.300964  37.907 -2148.312202 -2162.502691 -2175.543583 -1994.172146
105050  gdb_105051              CCC1(CC1)C2(CC2)O       2.47910    1.335580    1.028260   1.3733   85.21 -0.2412  0.0746  0.3158  1275.2371  0.204535 -388.260289 -388.250611 -388.249667 -388.294547  38.199 -2144.645039 -2159.013740 -2172.054633 -1990.145421
105051  gdb_105052              CCC1(CN1)C1(C)CN1       2.54171    1.218510    1.120750   3.1245   84.89 -0.2353  0.0681  0.3035  1268.4699  0.205350 -384.420874 -384.410927 -384.409983 -384.456205  37.741 -2084.538462 -2098.737736 -2111.778628 -1930.351971
105052  gdb_105053              CCC1(CN1)C1(C)CO1       2.53390    1.243530    1.134550   2.3621   81.40 -0.2375  0.0718  0.3093  1244.5865  0.192606 -404.307309 -404.297403 -404.296459 -404.342643  37.014 -2025.546341 -2038.882790 -2051.330686 -1878.099296
105053  gdb_105054              CCC1(CN1)C1(O)CC1       2.61245    1.258050    1.093720   2.3625   81.55 -0.2371  0.0718  0.3089  1246.6663  0.192872 -404.306963 -404.297134 -404.296190 -404.341799  37.533 -2025.329223 -2038.713990 -2051.161886 -1877.569679
105054  gdb_105055              CCC1(CO1)C1(C)CC1       2.58862    1.254490    1.109960   1.6829   84.83 -0.2604  0.0908  0.3513  1265.4083  0.203933 -388.267887 -388.257943 -388.256999 -388.302594  37.882 -2149.412853 -2163.614636 -2176.655529 -1995.194986
105055  gdb_105056              CCC1(CO1)C1(C)CN1       2.61183    1.209310    1.136080   2.4597   81.20 -0.2446  0.0767  0.3213  1248.3645  0.192533 -404.305530 -404.295673 -404.294729 -404.340354  37.092 -2024.430003 -2037.797199 -2050.245095 -1876.662928
105056  gdb_105057              CCC1(CO1)C1(C)CO1       2.54455    1.378520    1.038340   0.1389   77.81 -0.2586  0.0791  0.3377  1232.8417  0.180238 -424.188964 -424.179403 -424.178459 -424.223503  36.122 -1963.554727 -1976.219114 -1988.074014 -1822.346377
105057  gdb_105058              CCC1(CO1)C1(O)CC1       2.66596    1.269660    1.105150   1.5318   77.76 -0.2539  0.0707  0.3245  1222.6237  0.180134 -424.191818 -424.182112 -424.181168 -424.226275  36.812 -1965.345638 -1977.919036 -1989.773936 -1824.085832
105058  gdb_105059              CC1(CC1)C2(CC2)OC       2.36965    1.483300    1.091770   1.0759   85.74 -0.2250  0.0859  0.3109  1228.7565  0.203919 -388.248334 -388.238500 -388.237556 -388.283351  37.909 -2137.143169 -2151.413979 -2164.454871 -1983.119830
105059  gdb_105060              COC1(CC1)C1(C)CN1       2.52225    1.346120    1.155730   2.1369   81.82 -0.2330  0.0733  0.3063  1204.7069  0.192160 -404.292136 -404.282245 -404.281301 -404.327183  37.283 -2016.025147 -2029.371009 -2041.818905 -1868.398007
105060  gdb_105061              COC1(CC1)C1(C)CO1       2.58465    1.353340    1.151970   1.6384   78.11 -0.2354  0.0824  0.3177  1186.6116  0.179588 -424.178608 -424.168839 -424.167895 -424.213327  36.480 -1957.056244 -1969.590109 -1981.445009 -1815.960845
105061  gdb_105062              COC1(CC1)C2(CC2)O       2.16705    1.546950    1.266610   1.4306   78.41 -0.2355  0.0705  0.3060  1134.3403  0.179447 -424.176566 -424.166624 -424.165680 -424.211522  37.249 -1955.774871 -1968.200176 -1980.055076 -1814.828192
105062  gdb_105063              C1CC1(CO)C2(CC2)O       2.58097    1.338230    1.041070   2.3277   78.51 -0.2400  0.0672  0.3072  1214.3889  0.180903 -424.183439 -424.173893 -424.172949 -424.217643  37.003 -1960.087740 -1972.761539 -1984.616439 -1818.669174
105063  gdb_105064              OCC1(CN1)C1(O)CC1       2.69750    1.266870    1.117960   1.9620   74.53 -0.2400  0.0641  0.3041  1181.3995  0.169757 -440.233271 -440.223751 -440.222807 -440.267381  36.093 -1842.753597 -1854.554531 -1865.816435 -1707.653419
105064  gdb_105065              OCC1(CO1)C1(O)CC1       2.74271    1.276770    1.120960   1.2492   70.41 -0.2604  0.0607  0.3211  1161.0216  0.157204 -460.115922 -460.106721 -460.105776 -460.149792  35.013 -1781.386982 -1792.499539 -1803.167819 -1652.873766
105065  gdb_105066                CC1CC1C1(CO)CC1       2.49143    1.134760    1.065150   1.4225   85.50 -0.2400  0.0737  0.3137  1310.1354  0.204716 -388.255641 -388.245625 -388.244680 -388.290723  37.961 -2141.728378 -2155.884981 -2168.925245 -1987.745827
105066  gdb_105067                CC1CC1C1(CO)CN1       2.89241    1.099650    0.948020   3.1448   81.81 -0.2418  0.0703  0.3121  1338.9192  0.194529 -404.303601 -404.294210 -404.293266 -404.338161  36.149 -2023.219538 -2036.879154 -2049.327050 -1875.286801
105067  gdb_105068                CC1CC1C1(CO)CO1       2.64032    1.123090    1.057090   2.0993   77.71 -0.2561  0.0732  0.3293  1277.1459  0.181237 -424.186954 -424.177493 -424.176549 -424.221810  35.735 -1962.293434 -1975.020572 -1986.875472 -1821.284004
105068  gdb_105069                OCC1(CC1)N1CC1C       2.48640    1.191720    1.106890   0.8682   82.66 -0.2118  0.0680  0.2798  1259.8920  0.192556 -404.289966 -404.280109 -404.279165 -404.324771  37.301 -2014.663453 -2028.030649 -2040.478545 -1866.884456
105069  gdb_105070                CC1NC1C1(CO)CC1       2.53036    1.150730    1.071730   1.2990   82.16 -0.2401  0.0735  0.3136  1283.4696  0.193414 -404.301463 -404.291584 -404.290640 -404.336422  37.108 -2021.877924 -2035.231315 -2047.679211 -1874.195563
105070  gdb_105071                CC1NC1C1(CO)CN1       2.78269    1.127600    1.005900   4.0091   78.41 -0.2406  0.0614  0.3020  1288.4763  0.182902 -420.347865 -420.338504 -420.337560 -420.382583  35.444 -1902.391425 -1915.180686 -1927.035586 -1760.935209
105071  gdb_105072                CC1NC1C1(CO)CO1       2.88585    1.127310    1.060640   2.5656   74.96 -0.2526  0.0654  0.3181  1248.2444  0.170186 -440.232692 -440.223452 -440.222508 -440.266777  34.758 -1842.390269 -1854.366906 -1865.628810 -1707.274404
105072  gdb_105073                CC1OC1C1(CO)CC1       2.58199    1.164790    1.071850   0.5736   78.34 -0.2481  0.0714  0.3195  1259.7216  0.180434 -424.185569 -424.175728 -424.174784 -424.220795  36.420 -1961.424334 -1973.913018 -1985.767918 -1820.647082
105073  gdb_105074                CC1OC1C1(CO)CN1       2.70285    1.151820    1.058170   3.5458   74.56 -0.2475  0.0634  0.3108  1244.9510  0.169834 -440.231209 -440.221862 -440.220918 -440.265990  34.832 -1841.459673 -1853.369167 -1864.631071 -1706.780554
105074  gdb_105075                CC1OC1C1(CO)CO1       2.68692    1.151790    1.073310   2.5917   70.80 -0.2639  0.0695  0.3334  1226.8598  0.156808 -460.114435 -460.105080 -460.104136 -460.149271  34.349 -1780.453876 -1791.469797 -1802.138705 -1652.546834
105075  gdb_105076                CCC1(CC1)C1CC1C       2.37569    1.133360    1.050710   0.1258   92.32 -0.2415  0.0856  0.3271  1372.5938  0.228305 -352.331410 -352.321218 -352.320274 -352.366692  39.180 -2325.607340 -2341.431234 -2355.658118 -2158.635353
105076  gdb_105077                CCC1(CC1)C1CC1O       3.06839    1.095760    0.922110   1.5227   85.73 -0.2429  0.0732  0.3161  1372.0563  0.204758 -388.256750 -388.246856 -388.245912 -388.291731  37.881 -2142.424285 -2156.657444 -2169.698336 -1988.378356
105077  gdb_105078                CCC1(CC1)C1CN1C       2.46139    1.160530    1.062830   1.4140   89.22 -0.2173  0.0854  0.3026  1331.1923  0.216670 -368.363350 -368.353346 -368.352401 -368.398329  38.154 -2197.045806 -2212.098492 -2225.731752 -2036.261057
105078  gdb_105079                CCC1(CC1)C1OC1C       2.60603    1.159300    1.004920   1.8689   85.33 -0.2556  0.0881  0.3437  1337.0624  0.204074 -388.265594 -388.255564 -388.254620 -388.300796  37.608 -2147.973975 -2162.121793 -2175.162685 -1994.066725
105079  gdb_105080                CCC1(CC1)N1CC1C       2.38940    1.197240    1.094880   1.2740   89.87 -0.2083  0.0872  0.2955  1316.3522  0.215978 -368.366774 -368.356669 -368.355725 -368.401981  38.567 -2199.194397 -2214.183704 -2227.817592 -2038.552720
105080  gdb_105081                CCC1(CN1)C1CN1C       2.49556    1.161880    1.068110   2.7715   85.70 -0.2195  0.0709  0.2904  1309.5517  0.205140 -384.406221 -384.396258 -384.395314 -384.441654  37.347 -2075.343573 -2089.532806 -2102.573699 -1921.221087
105081  gdb_105082                CCC1(CN1)C1NC1C       2.43651    1.149800    1.067020   0.4775   85.42 -0.2376  0.0740  0.3117  1322.6216  0.205515 -384.420974 -384.410986 -384.410042 -384.456650  37.468 -2084.601213 -2098.774759 -2111.815651 -1930.631212
105082  gdb_105083                CCC1(CN1)C1OC1C       2.85217    1.085550    1.019440   3.0140   82.38 -0.2386  0.0691  0.3076  1333.6035  0.193024 -404.305688 -404.295909 -404.294965 -404.340491  36.578 -2024.529149 -2037.945292 -2050.393188 -1876.748897
105083  gdb_105084                CCC1(CO1)C1CC1C       2.47723    1.126230    1.052560   1.7893   85.03 -0.2515  0.0813  0.3328  1336.3434  0.204123 -388.261157 -388.251163 -388.250218 -388.296451  37.610 -2145.189717 -2159.360125 -2172.400390 -1991.340198
105084  gdb_105085                CCC1(CO1)C1CC1O       2.76520    1.212800    1.087890   2.6472   77.83 -0.2316  0.0817  0.3133  1238.4243  0.181074 -424.190706 -424.181322 -424.180377 -424.224885  35.905 -1964.647848 -1977.423304 -1989.277576 -1823.213594
105085  gdb_105086                CCC1(CO1)C1CN1C       2.72529    1.225200    1.054690   1.5542   82.04 -0.2216  0.0887  0.3103  1270.3093  0.192656 -404.296677 -404.286957 -404.286013 -404.331159  36.465 -2018.874666 -2032.327831 -2044.775727 -1870.892983
105086  gdb_105087                CCC1(CO1)C1NC1C       2.82237    1.117000    1.043770   2.6496   82.26 -0.2443  0.0715  0.3158  1314.2419  0.193081 -404.308042 -404.298281 -404.297337 -404.342745  36.575 -2026.006305 -2039.433743 -2051.881639 -1878.163302
105087  gdb_105088                CCC1(CO1)C1OC1C       2.91438    1.104560    1.047820   2.1756   78.48 -0.2598  0.0831  0.3429  1297.5870  0.180120 -424.191924 -424.182183 -424.181239 -424.226831  35.909 -1965.412154 -1977.963589 -1989.818489 -1824.434727
105088  gdb_105089                OCC1(CC1)C1CN1C       2.55431    1.160160    1.072660   1.3367   82.16 -0.2224  0.0642  0.2866  1273.1834  0.193291 -404.287706 -404.277982 -404.277038 -404.322236  36.844 -2013.245282 -2026.695938 -2039.143834 -1865.293720
105089  gdb_105090                CN1CC1C1(CO)CN1       2.67803    1.157080    1.078780   1.6253   78.49 -0.2315  0.0705  0.3020  1245.9873  0.182327 -420.335005 -420.325655 -420.324711 -420.369466  35.324 -1894.321659 -1907.117823 -1918.972723 -1752.704173
105090  gdb_105091                CN1CC1C1(CO)CO1       2.79402    1.240910    1.071750   1.1774   74.81 -0.2293  0.0750  0.3043  1204.7606  0.169758 -440.221158 -440.211957 -440.211013 -440.254968  34.684 -1835.152581 -1847.153690 -1858.415594 -1699.864150
105091  gdb_105092                COC1(CC1)C1CC1C       2.34027    1.302300    1.104960   1.0922   86.27 -0.2225  0.0814  0.3039  1270.4689  0.204050 -388.248335 -388.238361 -388.237416 -388.283437  37.714 -2137.143797 -2151.326755 -2164.367020 -1983.173796
105092  gdb_105093                COC1(CC1)C1CC1O       2.42416    1.332700    1.112100   2.9584   79.12 -0.2192  0.0714  0.2906  1213.5602  0.180694 -424.173550 -424.164044 -424.163099 -424.208323  36.164 -1953.882303 -1966.581203 -1978.435476 -1812.820790
105093  gdb_105094                COC1(CC1)C1CN1C       2.40449    1.331120    1.144610   2.0671   82.93 -0.2110  0.0828  0.2938  1222.0339  0.192216 -404.280124 -404.270234 -404.269290 -404.315531  36.747 -2008.487509 -2021.833998 -2034.281894 -1861.086272
105094  gdb_105095                COC1(CC1)C1NC1C       2.27097    1.352850    1.170820   1.8072   83.13 -0.2313  0.0697  0.3011  1220.5376  0.192912 -404.296371 -404.286616 -404.285672 -404.330845  36.820 -2018.682648 -2032.113850 -2044.561746 -1870.695945
105095  gdb_105096                COC1(CC1)C1OC1C       2.32392    1.370070    1.177560   1.1423   79.32 -0.2476  0.0876  0.3353  1194.9157  0.180096 -424.181113 -424.171424 -424.170480 -424.215584  36.098 -1958.628154 -1971.212219 -1983.067119 -1817.377133
105096  gdb_105097                OCC1(CC1)C1CC1O       2.44706    1.206330    1.055800   2.2934   78.70 -0.2431  0.0710  0.3140  1255.7427  0.181646 -424.179874 -424.170365 -424.169420 -424.214206  36.476 -1957.850670 -1970.547687 -1982.401960 -1816.512426
105097  gdb_105098                OCC1(CN1)C1CC1O       2.83729    1.178980    1.090740   3.0650   74.65 -0.2206  0.0585  0.2791  1207.4419  0.170800 -440.231570 -440.222390 -440.221446 -440.265610  34.939 -1841.686204 -1853.700492 -1864.962396 -1706.542101
105098  gdb_105099                OCC1(CO1)C1CC1O       2.82887    1.225000    1.106200   2.2308   70.53 -0.2388  0.0691  0.3079  1174.2851  0.158028 -460.115005 -460.106046 -460.105102 -460.148771  34.250 -1780.811556 -1792.075970 -1802.744878 -1652.233080
105099  gdb_105100                CCC1(CC1)C2CCC2       2.72951    1.059580    0.944630   0.1500   92.81 -0.2549  0.0851  0.3400  1431.4347  0.229517 -352.335854 -352.326167 -352.325223 -352.370812  37.472 -2328.395990 -2344.536776 -2358.763660 -2161.220690
105100  gdb_105101                CCC1(CC1)C1CCO1       3.18486    1.111870    0.953290   1.7065   85.21 -0.2432  0.0825  0.3257  1349.2271  0.205486 -388.263085 -388.253524 -388.252579 -388.298180  35.795 -2146.399555 -2160.841674 -2173.881939 -1992.425161
105101  gdb_105102                CCC1(CC1)C2COC2       2.60414    1.159510    0.995160   1.7383   84.77 -0.2419  0.0831  0.3250  1329.6231  0.205668 -388.253863 -388.244305 -388.243361 -388.289349  35.639 -2140.612667 -2155.056669 -2168.097561 -1986.883629
105102  gdb_105103                CCC1(CN1)C1CCO1       2.72149    1.163430    1.008130   1.5744   81.86 -0.2395  0.0728  0.3122  1310.5982  0.194534 -404.303259 -404.293899 -404.292955 -404.338098  34.811 -2023.004930 -2036.683998 -2049.131895 -1875.247268
105103  gdb_105104                CCC1(CO1)C1CCC1       2.41571    1.334650    1.001270   1.6384   85.09 -0.2585  0.0817  0.3402  1297.6926  0.205530 -388.266108 -388.256679 -388.255734 -388.300716  35.765 -2148.296514 -2162.821465 -2175.861730 -1994.016524
105104  gdb_105105                CCC1(CO1)C1CCO1       3.15012    1.181430    0.983790   2.0212   78.07 -0.2437  0.0774  0.3212  1285.6678  0.181643 -424.189359 -424.180070 -424.179126 -424.224112  34.084 -1963.802593 -1976.637662 -1988.492562 -1822.728530
105105  gdb_105106                CCC1(CO1)C1COC1       2.43185    1.364550    1.018570   2.9474   77.42 -0.2431  0.0698  0.3129  1238.8718  0.181726 -424.182936 -424.173732 -424.172788 -424.217302  33.999 -1959.772103 -1972.660510 -1984.515410 -1818.455194
105106  gdb_105107                COC1(CC1)C2CCC2       2.74246    1.160960    1.020900   1.0788   86.20 -0.2282  0.0822  0.3104  1324.6566  0.205084 -388.251671 -388.242138 -388.241194 -388.286561  36.093 -2139.237167 -2153.696857 -2166.737749 -1985.134134
105107  gdb_105108                COC1(CC1)C1CCO1       3.22058    1.183700    1.001100   1.1477   78.37 -0.2317  0.0765  0.3082  1267.4093  0.181195 -424.174429 -424.165021 -424.164077 -424.209673  34.394 -1954.433884 -1967.194279 -1979.049179 -1813.667927
105108  gdb_105109                COC1(CC1)C2COC2       2.74781    1.202330    1.040040   2.9739   78.42 -0.2352  0.0762  0.3115  1258.5328  0.181371 -424.169109 -424.159749 -424.158805 -424.204189  34.243 -1951.095536 -1963.886052 -1975.740952 -1810.226668
105109  gdb_105110              C1CC(C1)C2(CC2)CO       2.90204    1.050280    0.950170   1.4275   85.99 -0.2489  0.0748  0.3237  1373.9850  0.205951 -388.259344 -388.249813 -388.248869 -388.294038  36.281 -2144.052043 -2158.512988 -2171.553880 -1989.826019
105110  gdb_105111                OCC1(CC1)C1CCO1       3.33079    1.112380    0.961470   2.8236   78.40 -0.2446  0.0673  0.3119  1287.3306  0.181910 -424.185289 -424.175922 -424.174978 -424.219864  34.577 -1961.248632 -1974.034755 -1985.889655 -1820.062872
105111  gdb_105112                C1CC1(CO)C2COC2       2.76842    1.160910    1.009100   0.6030   78.07 -0.2451  0.0706  0.3157  1266.3413  0.182267 -424.177201 -424.167884 -424.166940 -424.212136  34.374 -1956.173339 -1968.990838 -1980.845738 -1815.213482
105112  gdb_105113                OCC1(CN1)C1CCC1       3.32578    1.073600    0.923280   2.5919   81.97 -0.2334  0.0642  0.2976  1343.2576  0.194924 -404.306274 -404.296944 -404.296000 -404.340549  35.214 -2024.896869 -2038.594763 -2051.042659 -1876.785293
105113  gdb_105114                OCC1(CN1)C1CCO1       2.86391    1.160490    1.018300   0.9330   74.50 -0.2417  0.0566  0.2983  1251.4047  0.171160 -440.227465 -440.218290 -440.217346 -440.262339  33.527 -1839.110280 -1851.127705 -1862.389609 -1704.489519
105114  gdb_105115                OCC1(CN1)C1COC1       3.39595    1.082560    0.936240   4.0290   74.29 -0.2351  0.0571  0.2922  1284.6988  0.171075 -440.223009 -440.213836 -440.212892 -440.257490  33.425 -1836.314100 -1848.332780 -1859.594684 -1701.446728
105115  gdb_105116                OCC1(CO1)C1CCC1       3.38279    1.086410    0.936360   1.8942   77.84 -0.2607  0.0818  0.3425  1314.6283  0.182703 -424.192230 -424.183338 -424.182394 -424.226016  33.950 -1965.604172 -1978.688362 -1990.543262 -1823.923307
105116  gdb_105117                OCC1(CO1)C1CCO1       3.25944    1.185540    0.998280   2.7024   70.66 -0.2505  0.0683  0.3188  1221.3395  0.158776 -460.113524 -460.104758 -460.103814 -460.147542  32.322 -1779.882215 -1791.267739 -1801.936647 -1651.461871
105117  gdb_105118                OCC1(CO1)C1COC1       3.44325    1.098270    0.951580   1.8224   70.30 -0.2498  0.0678  0.3176  1255.1441  0.158806 -460.108179 -460.099440 -460.098495 -460.142140  32.188 -1776.528180 -1787.930646 -1798.598926 -1648.072067
105118  gdb_105119                CCC1(CC1C#C)C#C       2.35355    1.203960    0.954410   0.4640   90.44 -0.2379  0.0242  0.2621  1308.8778  0.155800 -348.681697 -348.671766 -348.670822 -348.716210  37.356 -1918.934445 -1929.590803 -1940.259711 -1791.592788
105119  gdb_105120                CCC1(CC1C#C)C#N       2.36740    1.210020    0.959300   3.7627   84.44 -0.2636  0.0064  0.2701  1281.9644  0.145619 -364.789080 -364.779504 -364.778560 -364.823519  35.145 -1837.714072 -1847.704016 -1857.779928 -1716.703354
105120  gdb_105121                CCC1(CC1C#N)C#C       2.35986    1.214470    0.960240   3.7582   84.39 -0.2640  0.0050  0.2689  1277.9347  0.145626 -364.788874 -364.779327 -364.778383 -364.823216  35.149 -1837.584805 -1847.592946 -1857.668858 -1716.513219
105121  gdb_105122                CCC1(CC1C#N)C#N       2.37698    1.220150    0.964960   2.5703   78.60 -0.3041 -0.0139  0.2902  1251.3571  0.135310 -380.894163 -380.884942 -380.883998 -380.928443  33.058 -1755.050429 -1764.373958 -1773.856874 -1640.317311
105122  gdb_105123                CCC1(NC1C#C)C#C       2.42677    1.208180    0.949370   1.1696   87.12 -0.2411  0.0133  0.2544  1291.6319  0.144439 -364.721483 -364.711696 -364.710752 -364.755993  36.404 -1795.296346 -1805.153885 -1815.229797 -1674.330181
105123  gdb_105124                CCC1(NC1C#C)C#N       2.43435    1.214590    0.954420   2.6549   81.29 -0.2677 -0.0056  0.2621  1265.2978  0.134152 -380.826984 -380.817547 -380.816602 -380.861383  34.268 -1712.895002 -1722.082989 -1731.565277 -1598.236558
105124  gdb_105125                CCC1(NC1C#N)C#C       2.43349    1.216890    0.953730   4.4436   81.12 -0.2659 -0.0069  0.2590  1262.0822  0.134129 -380.826955 -380.817527 -380.816583 -380.861305  34.305 -1712.876804 -1722.070439 -1731.553355 -1598.187612
105125  gdb_105126                CCC1(NC1C#N)C#N       2.44448    1.222650    0.958520   1.5273   75.49 -0.2988 -0.0269  0.2719  1236.2154  0.123715 -396.930214 -396.921112 -396.920168 -396.964452  32.283 -1629.068585 -1637.577607 -1646.467527 -1520.686485
105126  gdb_105127                CCC1(OC1C#C)C#C       2.50202    1.214140    0.950640   1.6683   83.01 -0.2571  0.0017  0.2588  1272.2512  0.131486 -384.601736 -384.592025 -384.591081 -384.636275  35.673 -1732.424965 -1741.441641 -1750.924558 -1618.214562
105127  gdb_105128                CCC1(OC1C#C)C#N       2.51186    1.219470    0.954570   3.9110   77.28 -0.2838 -0.0181  0.2657  1246.7274  0.121153 -400.706016 -400.696645 -400.695700 -400.740419  33.603 -1649.257432 -1657.598281 -1666.487574 -1541.339062
105128  gdb_105129                CCC1(OC1C#N)C#C       2.50707    1.223900    0.956300   3.6946   77.19 -0.2840 -0.0201  0.2639  1242.0929  0.121124 -400.705269 -400.695910 -400.694966 -400.739637  33.619 -1648.788683 -1657.137062 -1666.026982 -1540.848350
105129  gdb_105130                CCC1(OC1C#N)C#N       2.52049    1.228610    0.959990   1.1441   71.63 -0.3263 -0.0411  0.2852  1217.0251  0.110694 -416.807061 -416.798021 -416.797077 -416.841301  31.642 -1564.059907 -1571.719282 -1580.016206 -1462.416627
105130  gdb_105131                CNC1(CC1C#C)C#N       2.39601    1.269180    0.997850   4.5211   81.25 -0.2390  0.0011  0.2401  1227.2962  0.134014 -380.822106 -380.812632 -380.811688 -380.856398  34.655 -1709.834013 -1718.998782 -1728.481698 -1595.108425
105131  gdb_105132                CNC1(CC1C#N)C#C       2.43478    1.261680    0.994490   3.6271   81.26 -0.2351 -0.0001  0.2350  1226.7056  0.133941 -380.821301 -380.811821 -380.810876 -380.855609  34.679 -1709.328868 -1718.489872 -1727.972161 -1594.613321
105132  gdb_105133                CNC1(CC1C#N)C#N       2.41295    1.277670    1.002230   3.0230   75.47 -0.2553 -0.0195  0.2357  1198.8563  0.123578 -396.926148 -396.916974 -396.916030 -396.960383  32.697 -1626.517133 -1634.980975 -1643.870895 -1518.133151
105133  gdb_105134                COC1(CC1C#C)C#C       2.55281    1.238630    1.004400   1.5674   83.69 -0.2402  0.0209  0.2612  1232.9278  0.131554 -384.590827 -384.581118 -384.580174 -384.625201  35.750 -1725.579469 -1734.597401 -1744.080317 -1611.265527
105134  gdb_105135                COC1(CC1C#C)C#N       2.55906    1.245650    1.008790   3.3943   77.87 -0.2638  0.0022  0.2661  1206.9663  0.121289 -400.696227 -400.686858 -400.685914 -400.730490  33.640 -1643.114746 -1651.456851 -1660.346771 -1535.108525
105135  gdb_105136                COC1(CC1C#N)C#C       2.56204    1.249690    1.010550   5.0117   77.76 -0.2666  0.0020  0.2686  1202.6499  0.121339 -400.697858 -400.688520 -400.687576 -400.732080  33.587 -1644.138213 -1652.499771 -1661.389691 -1536.106264
105136  gdb_105137                COC1(CC1C#N)C#N       2.56925    1.256330    1.014100   3.4973   72.15 -0.2984 -0.0179  0.2805  1177.4696  0.110961 -416.801057 -416.792036 -416.791092 -416.835171  31.584 -1560.292343 -1567.963641 -1576.260565 -1458.569997
105137  gdb_105138                NCC1(CC1C#N)C#N       2.38750    1.227640    0.969810   3.1759   75.29 -0.2631 -0.0113  0.2518  1224.0492  0.124505 -396.933850 -396.924693 -396.923749 -396.968042  32.631 -1631.350208 -1639.824717 -1648.714637 -1522.939243
105138  gdb_105139                NCC1(NC1C#C)C#N       2.44373    1.224290    0.961070   3.7780   77.81 -0.2488 -0.0035  0.2453  1236.1964  0.123527 -396.867355 -396.858046 -396.857101 -396.901593  33.707 -1589.623997 -1598.003124 -1606.892417 -1481.241897
105139  gdb_105140                NCC1(NC1C#N)C#N       2.45773    1.232180    0.965630   1.6172   72.14 -0.2632 -0.0245  0.2386  1206.8133  0.113092 -412.970726 -412.961755 -412.960811 -413.004788  31.733 -1505.886058 -1513.588104 -1521.885028 -1403.770891
105140  gdb_105141                NCC1(OC1C#C)C#N       2.54187    1.223300    0.959550   4.9926   73.90 -0.2560 -0.0165  0.2395  1219.5363  0.110444 -416.745744 -416.736485 -416.735541 -416.779996  33.098 -1525.582938 -1533.104888 -1541.401812 -1423.947188
105141  gdb_105142                NCC1(OC1C#N)C#N       2.55325    1.232430    0.965210   2.0094   68.40 -0.2705 -0.0393  0.2312  1189.6362  0.099967 -432.846978 -432.838051 -432.837107 -432.881046  31.157 -1440.504013 -1447.345116 -1455.049044 -1345.130175
105142  gdb_105143                OCC1(CC1C#C)C#C       2.46152    1.195690    0.961600   1.2900   83.33 -0.2451  0.0169  0.2620  1257.4277  0.132660 -384.603021 -384.593408 -384.592464 -384.637380  35.795 -1733.231314 -1742.309486 -1751.792402 -1618.907959
105143  gdb_105144                OCC1(CC1C#C)C#N       2.43822    1.208220    0.965740   2.8499   77.42 -0.2674 -0.0009  0.2665  1232.2280  0.122340 -400.709230 -400.699934 -400.698990 -400.743545  33.703 -1651.274246 -1659.662159 -1668.552079 -1543.300655
105144  gdb_105145                OCC1(CC1C#N)C#C       2.46154    1.206150    0.966950   4.3080   77.41 -0.2732 -0.0020  0.2712  1227.6323  0.122395 -400.709348 -400.700101 -400.699157 -400.743542  33.646 -1651.348292 -1659.766953 -1668.656873 -1543.298772
105145  gdb_105146                OCC1(CC1C#N)C#N       2.44613    1.217850    0.971300   1.6640   71.69 -0.2991 -0.0206  0.2785  1202.4247  0.111970 -416.813511 -416.804560 -416.803616 -416.847652  31.658 -1568.107340 -1575.822564 -1584.119488 -1466.401937
105146  gdb_105147                OCC1(NC1C#C)C#C       2.41649    1.230350    0.960610   1.9383   79.90 -0.2462  0.0070  0.2532  1238.0028  0.121365 -400.641902 -400.632473 -400.631529 -400.676253  34.779 -1609.025320 -1617.329774 -1626.219694 -1501.074319
105147  gdb_105148                OCC1(NC1C#C)C#N       2.42768    1.234350    0.964150   3.7829   74.13 -0.2705 -0.0120  0.2585  1213.0498  0.111020 -416.746453 -416.737371 -416.736427 -416.780669  32.675 -1526.027842 -1533.660861 -1541.957785 -1424.369501
105148  gdb_105149                OCC1(NC1C#N)C#C       2.43606    1.234270    0.963520   4.1008   74.03 -0.2697 -0.0129  0.2568  1210.2204  0.110944 -416.746480 -416.737385 -416.736441 -416.780664  32.758 -1526.044785 -1533.669647 -1541.966571 -1424.366364
105149  gdb_105150                OCC1(NC1C#N)C#N       2.45033    1.238530    0.967240   2.0180   68.45 -0.2954 -0.0330  0.2624  1185.2670  0.100520 -432.848761 -432.839996 -432.839051 -432.882825  30.740 -1441.622861 -1448.565621 -1456.268921 -1346.246513
105150  gdb_105151                OCC1(OC1C#C)C#C       2.53072    1.224550    0.958890   1.7558   75.90 -0.2603 -0.0047  0.2556  1221.8125  0.108275 -420.520913 -420.511517 -420.510573 -420.555316  34.153 -1545.374572 -1552.811181 -1561.108105 -1444.193766
105151  gdb_105152                OCC1(OC1C#C)C#N       2.54986    1.226570    0.960940   4.5782   70.20 -0.2854 -0.0245  0.2609  1197.9012  0.097883 -436.624226 -436.615168 -436.614223 -436.658491  32.105 -1461.600238 -1468.359765 -1476.063065 -1366.710209
105152  gdb_105153                OCC1(OC1C#N)C#C       2.54632    1.230300    0.962810   2.9111   70.23 -0.2843 -0.0263  0.2579  1193.4414  0.097815 -436.623570 -436.614505 -436.613561 -436.657810  32.158 -1461.188592 -1467.943726 -1475.647654 -1366.282876
105153  gdb_105154                OCC1(OC1C#N)C#N       2.56791    1.233030    0.965310   1.0763   64.70 -0.3091 -0.0474  0.2617  1169.3195  0.087364 -452.724364 -452.715634 -452.714690 -452.758425  30.182 -1375.833563 -1381.909732 -1389.020664 -1287.192896
105154  gdb_105155                CCC1(CC1C#C)C=O       2.46769    1.148400    0.975370   2.4790   84.63 -0.2498 -0.0279  0.2219  1294.8744  0.156205 -385.863581 -385.853837 -385.852893 -385.898117  35.916 -1896.392439 -1907.165513 -1917.834421 -1768.809192
105155  gdb_105156                CCC1(CC1C#N)C=O       2.04332    1.348720    0.950990   3.1037   78.38 -0.2724 -0.0525  0.2198  1266.2355  0.145683 -401.970094 -401.960588 -401.959644 -402.004802  33.887 -1814.626134 -1824.659375 -1834.735287 -1693.528192
105156  gdb_105157                CCC1(NC1C#C)C=O       2.14894    1.324930    0.945620   2.0597   81.43 -0.2574 -0.0473  0.2102  1275.1760  0.144852 -401.904476 -401.894850 -401.893906 -401.939088  34.913 -1773.450248 -1783.408188 -1793.484100 -1652.292065
105157  gdb_105158                CCC1(NC1C#N)C=O       2.15850    1.333900    0.949990   3.1743   75.14 -0.2865 -0.0657  0.2208  1246.0537  0.134469 -418.009087 -417.999790 -417.998846 -418.043580  32.893 -1690.490421 -1699.765631 -1709.248547 -1575.634938
105158  gdb_105159                CCC1(OC1C#C)C=O       2.56761    1.165130    0.972940   2.1004   77.09 -0.2590 -0.0468  0.2122  1258.7756  0.131676 -421.782802 -421.773173 -421.772229 -421.817614  34.449 -1709.369657 -1718.437162 -1727.920078 -1595.074540
105159  gdb_105160                CCC1(OC1C#N)C=O       2.58388    1.172030    0.977070   1.7810   71.31 -0.2795 -0.0655  0.2140  1229.5616  0.121250 -437.885013 -437.875718 -437.874774 -437.919656  32.470 -1624.903808 -1633.291720 -1642.181640 -1516.880016
105160  gdb_105161                CNC1(CC1C#N)C=O       2.10783    1.400750    0.993430   2.6346   74.96 -0.2446 -0.0513  0.1933  1209.8306  0.134281 -418.006456 -417.997060 -417.996116 -418.041094  33.347 -1688.839445 -1698.052532 -1707.535448 -1574.074951
105161  gdb_105162                COC1(CC1C#C)C=O       2.68692    1.186350    1.021510   2.6469   78.14 -0.2450 -0.0326  0.2123  1220.6382  0.131867 -421.771923 -421.762365 -421.761421 -421.806335  34.439 -1702.542986 -1711.655044 -1721.137960 -1587.996866
105162  gdb_105163                COC1(CC1C#N)C=O       2.70722    1.195170    1.024580   4.3125   72.22 -0.2643 -0.0496  0.2147  1191.5596  0.121561 -437.877638 -437.868435 -437.867491 -437.911884  32.368 -1620.275929 -1628.721572 -1637.611492 -1512.003016
105163  gdb_105164                OCC1(CC1C#C)C=O       2.72424    1.134030    0.972020   2.7606   77.42 -0.2588 -0.0400  0.2188  1244.0842  0.133388 -421.786762 -421.777515 -421.776571 -421.820840  34.038 -1711.854592 -1721.161806 -1730.644722 -1597.098884
105164  gdb_105165                OCC1(CC1C#N)C=O       2.74089    1.139900    0.975060   3.6047   71.58 -0.2773 -0.0566  0.2207  1215.4589  0.122972 -437.891871 -437.882949 -437.882005 -437.925828  32.025 -1629.207264 -1637.829238 -1646.719158 -1520.753001
105165  gdb_105166                OCC1(NC1C#C)C=O       2.33463    1.369580    1.016270   1.8504   73.47 -0.2634 -0.0496  0.2138  1167.6433  0.121827 -437.826015 -437.816779 -437.815835 -437.860226  33.332 -1587.882032 -1596.306967 -1605.196887 -1479.587156
105166  gdb_105167                OCC1(NC1C#N)C=O       2.29920    1.388410    1.018120   1.7923   67.45 -0.2813 -0.0673  0.2141  1144.3614  0.111249 -453.929800 -453.920818 -453.919873 -453.964081  31.456 -1504.403882 -1512.099025 -1520.395321 -1402.530306
105167  gdb_105168                OCC1(OC1C#C)C=O       2.87140    1.140810    0.964380   3.0359   69.96 -0.2654 -0.0600  0.2054  1213.4564  0.108694 -457.702758 -457.693643 -457.692699 -457.736888  32.685 -1522.808093 -1530.420405 -1538.717329 -1421.199953
105168  gdb_105169                OCC1(OC1C#N)C=O       2.88180    1.146420    0.967960   3.0213   64.29 -0.2822 -0.0780  0.2042  1185.5926  0.098200 -473.803958 -473.795154 -473.794210 -473.837942  30.770 -1437.707833 -1444.626119 -1452.330047 -1342.385451
105169  gdb_105170                 CC#CC1(CO)CC1C       1.70322    1.290480    0.822750   1.9318   89.09 -0.2339  0.0480  0.2819  1490.0775  0.179805 -387.057810 -387.046871 -387.045927 -387.095115  38.580 -2017.930265 -2029.730571 -2041.585471 -1878.713628
105170  gdb_105171                 CC#CC1(CO)CC1O       1.72968    1.304430    0.830020   2.3509   81.74 -0.2415  0.0328  0.2743  1433.1514  0.155864 -422.979540 -422.968723 -422.967779 -423.016984  37.561 -1832.481902 -1842.581032 -1853.249940 -1706.467427
105171  gdb_105172                 CC#CC1(CO)CN1C       1.97961    1.154720    0.904070   2.2090   85.66 -0.2250  0.0405  0.2656  1425.3692  0.168125 -403.089855 -403.079107 -403.078163 -403.127417  37.468 -1889.434619 -1900.465600 -1911.727504 -1756.756626
105172  gdb_105173                 CC#CC1(CO)NC1C       1.73758    1.284930    0.819290   1.8957   85.55 -0.2394  0.0410  0.2803  1475.6123  0.168300 -403.099052 -403.088239 -403.087295 -403.136504  37.736 -1895.205819 -1906.196012 -1917.457916 -1762.458800
105173  gdb_105174                 CC#CC1(CO)OC1C       1.77719    1.278220    0.821200   2.1401   81.71 -0.2460  0.0288  0.2749  1458.8340  0.155584 -422.983086 -422.972410 -422.971466 -423.020108  37.008 -1834.707049 -1844.894658 -1855.563566 -1708.427765
105174  gdb_105175                 CCC1(CC1C)C#CC       2.09629    1.023150    0.791810   0.2412   96.85 -0.2220  0.0630  0.2851  1607.1361  0.202995 -351.133037 -351.121742 -351.120798 -351.170506  40.151 -2201.469117 -2214.823763 -2227.864655 -2049.240454
105175  gdb_105176                 CCC1(CC1O)C#CC       2.16435    1.020150    0.795800   1.3924   89.25 -0.2259  0.0557  0.2816  1550.3798  0.179295 -387.055801 -387.044784 -387.043840 -387.093622  38.925 -2016.669599 -2028.420960 -2040.275860 -1877.776757
105176  gdb_105177                 CCC1(CN1C)C#CC       2.32637    1.017900    0.832750   0.9847   93.40 -0.2207  0.0515  0.2723  1538.3666  0.191059 -367.162524 -367.151443 -367.150498 -367.200586  39.172 -2071.368303 -2083.968057 -2096.415325 -1925.889127
105177  gdb_105178                 CCC1(NC1C)C#CC       2.15693    1.026870    0.790440   1.6557   93.49 -0.2241  0.0466  0.2706  1585.5003  0.191639 -367.178142 -367.166945 -367.166001 -367.216103  39.316 -2081.168739 -2093.695701 -2106.143597 -1935.626184
105178  gdb_105179                 CCC1(OC1C)C#CC       2.22518    1.023010    0.789360   1.8681   89.51 -0.2413  0.0369  0.2782  1570.4526  0.178680 -387.060285 -387.049170 -387.048226 -387.098090  38.657 -2019.483349 -2031.173214 -2043.028114 -1880.580467
105179  gdb_105180                 COC1(CC1C)C#CC       2.38395    1.011260    0.819270   1.2018   90.14 -0.2258  0.0469  0.2727  1535.7860  0.178864 -387.047497 -387.036473 -387.035529 -387.085037  38.520 -2011.458764 -2023.205733 -2035.060633 -1872.389592
105180  gdb_105181                 COC1(CC1O)C#CC       2.46754    1.007220    0.823170   2.7139   82.52 -0.2296  0.0346  0.2643  1479.8297  0.155480 -422.969762 -422.959192 -422.958247 -423.006311  37.107 -1826.346119 -1836.600244 -1847.268524 -1699.770024
105181  gdb_105182               CC(=O)C1(CO)CC1O       2.14894    1.499270    1.041880   3.9766   73.16 -0.2396 -0.0200  0.2196  1186.9841  0.156695 -460.163344 -460.153744 -460.152800 -460.197495  35.916 -1811.144714 -1822.006894 -1832.675803 -1682.807828
105182  gdb_105183       CC1CC1(C[NH3+])C([O-])=O       2.05370    1.487360    1.017480   6.0802   75.76 -0.2490  0.0297  0.2787  1233.8818  0.171223 -440.315248 -440.305852 -440.304908 -440.349385  35.167 -1894.194902 -1906.073648 -1917.335552 -1759.111667
105183  gdb_105184               CC1CC1(CO)C(C)=O       1.91840    1.507610    1.003980   3.7788   79.81 -0.2467 -0.0200  0.2267  1272.3544  0.180550 -424.237254 -424.227173 -424.226229 -424.272083  37.360 -1993.857137 -2006.195219 -2018.050119 -1852.830764
105184  gdb_105185               CC1CC1(CO)C(N)=O       1.99416    1.505610    1.015060   4.1035   76.64 -0.2375  0.0355  0.2730  1237.5530  0.170616 -440.309783 -440.300088 -440.299144 -440.344039  36.592 -1890.765566 -1902.456686 -1913.718590 -1755.757004
105185  gdb_105186       CC1NC1(C[NH3+])C([O-])=O       2.10872    1.497680    1.019960   4.9108   72.46 -0.2522  0.0132  0.2655  1211.3936  0.159973 -456.360243 -456.350973 -456.350029 -456.394509  34.244 -1773.825498 -1784.894130 -1795.563038 -1645.200586
105186  gdb_105187               CC1NC1(CO)C(C)=O       1.96811    1.440960    1.056170   1.9996   76.36 -0.2544 -0.0222  0.2321  1242.8625  0.169097 -440.284393 -440.274332 -440.273388 -440.319396  36.684 -1874.833112 -1886.294564 -1897.556468 -1740.293300
105187  gdb_105188               CC1NC1(CO)C(N)=O       2.04393    1.508810    1.022220   1.5870   72.73 -0.2475  0.0147  0.2622  1212.9898  0.159566 -456.357740 -456.348179 -456.347234 -456.392176  35.561 -1772.254843 -1783.140870 -1793.809150 -1643.736608
105188  gdb_105189       CC1OC1(C[NH3+])C([O-])=O       2.14334    1.513750    1.020990   6.0113   68.66 -0.2485  0.0070  0.2555  1193.6000  0.146863 -476.237629 -476.228404 -476.227460 -476.271806  33.764 -1709.155048 -1719.363365 -1729.439277 -1587.211852
105189  gdb_105190               CC1OC1(CO)C(C)=O       1.93335    1.433270    1.091970   3.4380   72.34 -0.2458 -0.0230  0.2229  1223.6826  0.155412 -460.161328 -460.151029 -460.150085 -460.197078  36.450 -1809.879656 -1820.303208 -1830.972116 -1682.546157
105190  gdb_105191               CC1OC1(CO)C(N)=O       2.08157    1.536990    1.017430   2.5347   68.88 -0.2419  0.0099  0.2519  1195.1166  0.146240 -476.234893 -476.225337 -476.224393 -476.269386  35.147 -1707.438184 -1717.438795 -1727.514707 -1585.693280
105191  gdb_105192               CCC1(CC1C)C(C)=O       1.80629    1.440580    1.042690   2.7530   87.01 -0.2372 -0.0066  0.2307  1323.4764  0.203193 -388.312699 -388.302076 -388.301132 -388.348177  39.307 -2177.532786 -2191.308491 -2204.349383 -2023.798729
105192  gdb_105193               CCC1(CC1C)C(N)=O       1.86721    1.476570    1.033580   3.3283   83.28 -0.2412  0.0330  0.2742  1290.0930  0.193069 -404.384381 -404.374004 -404.373060 -404.419369  38.863 -2073.909715 -2086.950607 -2099.398503 -1926.245552
105193  gdb_105194       CCC1(CC1[NH3+])C([O-])=O       1.91383    1.533930    1.038580  14.3137   78.17 -0.1700 -0.0301  0.1398  1225.7795  0.170015 -440.234476 -440.224654 -440.223710 -440.269170  36.035 -1843.509745 -1855.121172 -1866.383076 -1708.776033
105194  gdb_105195               CCC1(CC1O)C(C)=O       1.83489    1.471510    1.047630   2.1007   79.62 -0.2406 -0.0099  0.2308  1266.9079  0.179364 -424.236284 -424.225866 -424.224922 -424.271557  38.190 -1993.248453 -2005.375064 -2017.229964 -1852.500694
105195  gdb_105196               CCC1(CC1O)C(N)=O       1.88907    1.512050    1.043210   2.2877   75.86 -0.2441  0.0295  0.2736  1231.3696  0.169216 -440.308136 -440.297962 -440.297018 -440.343023  37.742 -1889.732058 -1901.122602 -1912.384506 -1755.119455
105196  gdb_105197               CCC1(CN1C)C(C)=O       1.82581    1.571130    1.039180   2.7627   83.74 -0.2288 -0.0131  0.2157  1281.8984  0.191237 -404.344760 -404.334224 -404.333280 -404.380275  38.498 -2049.047181 -2061.988299 -2074.436195 -1901.713715
105197  gdb_105198               CCC1(CN1C)C(N)=O       1.99846    1.545830    1.100140   3.2002   79.48 -0.2286  0.0295  0.2580  1211.6046  0.181410 -420.420922 -420.410818 -420.409874 -420.455557  37.707 -1948.235350 -1960.558372 -1972.413272 -1806.727050
105198  gdb_105199               CCC1(NC1C)C(C)=O       1.85437    1.468070    1.042110   2.4999   83.79 -0.2420 -0.0173  0.2247  1298.6383  0.191582 -404.355765 -404.345152 -404.344207 -404.391395  38.651 -2055.952917 -2068.845717 -2081.292986 -1908.691615
105199  gdb_105200               CCC1(NC1C)C(N)=O       1.90663    1.400460    1.104150   2.4755   79.46 -0.2406  0.0179  0.2584  1259.6092  0.181460 -420.424445 -420.414050 -420.413106 -420.460305  37.959 -1950.446064 -1962.586481 -1974.441381 -1809.706463
105200  gdb_105201               CCC1(OC1C)C(C)=O       1.90069    1.451390    1.065000   2.0046   79.58 -0.2409 -0.0199  0.2210  1274.4676  0.178456 -424.241529 -424.230816 -424.229872 -424.277653  38.089 -1996.539738 -2008.481234 -2020.336134 -1856.325989
105201  gdb_105202               CCC1(OC1C)C(N)=O       1.95063    1.458000    1.084820   2.3152   75.71 -0.2414  0.0209  0.2622  1236.6947  0.168746 -440.316797 -440.306566 -440.305622 -440.352113  37.298 -1895.166914 -1906.521689 -1917.783593 -1760.823512
105202  gdb_105203       CN1CC1(C[NH3+])C([O-])=O       2.02844    1.608180    1.092810   6.9581   72.49 -0.2347  0.0222  0.2569  1163.3088  0.159146 -456.340962 -456.331738 -456.330794 -456.374887  34.374 -1761.726497 -1772.823994 -1783.492902 -1632.887605
105203  gdb_105204               CN1CC1(CO)C(C)=O       1.98468    1.614510    1.082460   2.9832   76.45 -0.2355 -0.0260  0.2095  1193.1707  0.168355 -440.270681 -440.260658 -440.259714 -440.305601  36.591 -1866.228709 -1877.714006 -1888.975910 -1731.636813
105204  gdb_105205               CN1CC1(CO)C(N)=O       2.04253    1.597140    1.104350   3.3907   72.68 -0.2385  0.0137  0.2522  1158.8961  0.158606 -456.346276 -456.336691 -456.335746 -456.380660  35.625 -1765.061080 -1775.932046 -1786.600327 -1636.510214
105205  gdb_105206       C[NH2+]C1(CC1C)C([O-])=O       1.95144    1.505440    1.071050   5.3469   75.54 -0.2405  0.0232  0.2637  1222.1984  0.170240 -440.308127 -440.298464 -440.297520 -440.342783  35.622 -1889.726411 -1901.437611 -1912.699515 -1754.968853
105206  gdb_105207       C[NH2+]C1(CC1N)C([O-])=O       2.16496    1.510010    1.080290   4.8296   71.89 -0.2333  0.0206  0.2539  1168.3296  0.159765 -456.350935 -456.341541 -456.340597 -456.384991  35.057 -1767.984645 -1778.975465 -1789.644373 -1639.227956
105207  gdb_105208       C[NH2+]C1(CC1O)C([O-])=O       2.19273    1.521390    1.088780   4.9102   68.23 -0.2400  0.0171  0.2572  1141.2440  0.146522 -476.228321 -476.218932 -476.217988 -476.262406  34.563 -1703.314195 -1713.419600 -1723.495512 -1581.313267
105208  gdb_105209               COC1(CC1C)C(C)=O       1.98040    1.481030    1.090870   2.4094   80.40 -0.2336 -0.0112  0.2225  1242.3133  0.178723 -424.230545 -424.219975 -424.219031 -424.266124  37.922 -1989.647179 -2001.678409 -2013.533309 -1849.091438
105209  gdb_105210               COC1(CC1C)C(N)=O       2.02153    1.508630    1.101810   2.8769   76.42 -0.2361  0.0295  0.2655  1205.7772  0.169091 -440.304366 -440.294294 -440.293350 -440.339062  37.092 -1887.366349 -1898.820899 -1910.082803 -1752.633892
105210  gdb_105211       COC1(CC1[NH3+])C([O-])=O       2.19110    1.600790    1.092700  13.0579   70.52 -0.1819 -0.0137  0.1683  1128.4425  0.146311 -476.159935 -476.150761 -476.149817 -476.193890  33.809 -1660.401364 -1670.641684 -1680.717596 -1538.318861
105211  gdb_105212               COC1(CC1O)C(C)=O       2.22316    1.496350    1.068920   2.7065   72.99 -0.2319 -0.0174  0.2145  1177.4119  0.155322 -460.149030 -460.138876 -460.137932 -460.184099  36.639 -1802.162550 -1812.677091 -1823.345999 -1674.401717
105212  gdb_105213               COC1(CC1O)C(N)=O       2.26477    1.514970    1.095840   3.5791   68.85 -0.2342  0.0230  0.2572  1136.2392  0.145665 -476.222745 -476.213083 -476.212139 -476.256863  35.837 -1699.815204 -1709.749299 -1719.825211 -1577.834985
105213  gdb_105214               NC(=O)C1(CO)CC1O       2.25555    1.507480    1.032990   5.1004   68.91 -0.2497  0.0189  0.2686  1157.9816  0.147366 -476.236277 -476.227148 -476.226204 -476.269976  34.756 -1708.306656 -1718.575214 -1728.651126 -1586.063510
105214  gdb_105215       [NH3+]C1CC1(CO)C([O-])=O       2.10710    1.519390    1.037380  14.4696   70.41 -0.1934 -0.0391  0.1543  1166.6976  0.147362 -476.167185 -476.158114 -476.157169 -476.201227  33.142 -1664.950804 -1675.255757 -1685.331042 -1542.922894
105215  gdb_105216       [NH3+]CC1(CC1O)C([O-])=O       2.06177    1.595100    1.085470   5.7679   68.34 -0.2501  0.0272  0.2773  1137.0786  0.147788 -476.240586 -476.231545 -476.230601 -476.274368  33.792 -1711.010593 -1721.334371 -1731.410283 -1588.819530
105216  gdb_105217                CC(C)C1(CO)CC1C       1.77140    1.388480    1.075690   1.3358   89.04 -0.2587  0.0739  0.3326  1338.5877  0.227046 -389.477619 -389.466571 -389.465627 -389.512935  41.698 -2280.678950 -2295.965070 -2310.191954 -2113.472275
105217  gdb_105218                CC(C)C1(CO)CC1O       1.86009    1.394720    1.092300   2.5402   81.66 -0.2435  0.0644  0.3079  1276.7435  0.203578 -425.402463 -425.391822 -425.390878 -425.437386  40.271 -2097.184651 -2110.948434 -2123.989326 -1942.846303
105218  gdb_105219                CC(C)C1(CO)CN1C       1.82464    1.403520    1.087430   2.8834   85.51 -0.2320  0.0742  0.3061  1309.6040  0.215575 -405.521033 -405.510349 -405.509405 -405.556226  40.162 -2159.317455 -2173.942807 -2187.576695 -1998.410970
105219  gdb_105220                CC(C)C1(CO)NC1C       1.78112    1.461840    1.029240   1.4980   85.34 -0.2402  0.0636  0.3038  1328.3623  0.215804 -405.528103 -405.517208 -405.516264 -405.563498  40.746 -2163.753943 -2178.246891 -2191.880779 -2002.974215
105220  gdb_105221                CC(C)C1(CO)OC1C       1.81075    1.427210    1.091770   1.9064   81.39 -0.2534  0.0787  0.3321  1291.0019  0.202869 -425.412660 -425.401718 -425.400774 -425.448556  40.089 -2103.583360 -2117.158263 -2130.199155 -1949.855578
105221  gdb_105222                CC(O)C1(CO)CC1C       2.03782    1.311280    1.098210   2.1735   82.03 -0.2484  0.0603  0.3087  1284.0442  0.203976 -425.409220 -425.398677 -425.397733 -425.444175  39.942 -2101.424730 -2115.250008 -2128.290900 -1947.106461
105222  gdb_105223                CC(O)C1(CO)CC1O       2.00425    1.426520    1.099260   3.2029   74.77 -0.2507  0.0607  0.3114  1214.2267  0.180495 -461.335454 -461.325257 -461.324313 -461.370236  38.502 -1918.802668 -1931.067331 -1942.922231 -1777.490779
105223  gdb_105224                CC(O)C1(CO)CN1C       1.82053    1.466490    1.259650   2.0276   78.30 -0.2344  0.0701  0.3044  1200.6286  0.192642 -441.449559 -441.439255 -441.438311 -441.484559  38.548 -1978.133644 -1991.219716 -2003.667612 -1830.220987
105224  gdb_105225                CC(O)C1(CO)NC1C       1.81367    1.473610    1.051260   1.7796   78.62 -0.2423  0.0603  0.3026  1276.9183  0.192062 -441.454493 -441.443728 -441.442784 -441.490021  39.640 -1981.229773 -1994.026564 -2006.474460 -1833.648441
105225  gdb_105226                CC(O)C1(CO)OC1C       1.91369    1.454690    1.093770   2.2973   74.86 -0.2535  0.0659  0.3194  1236.9701  0.179390 -461.337975 -461.327442 -461.326498 -461.373151  38.752 -1920.384618 -1932.438438 -1944.293338 -1779.319967
105226  gdb_105227                CCC1(CC1C)C(C)C       1.61406    1.383440    1.060540   0.0912   95.78 -0.2532  0.0822  0.3354  1420.2571  0.250227 -353.557765 -353.546413 -353.545469 -353.593587  43.056 -2467.304520 -2484.177609 -2499.590485 -2287.300425
105227  gdb_105228                CCC1(CC1C)C(C)O       1.63966    1.410650    1.064220   1.4747   88.76 -0.2583  0.0750  0.3332  1370.8175  0.226583 -389.486215 -389.475024 -389.474080 -389.522063  41.951 -2286.073018 -2301.269403 -2315.496287 -2119.200177
105228  gdb_105229                CCC1(CC1O)C(C)C       1.84975    1.321900    1.037080   1.2933   88.66 -0.2515  0.0775  0.3290  1363.4548  0.226480 -389.482307 -389.471163 -389.470219 -389.518284  41.898 -2283.620713 -2298.846591 -2313.073475 -2116.828820
105229  gdb_105230                CCC1(CC1O)C(C)O       1.96355    1.394970    1.012520   1.8012   81.55 -0.2483  0.0695  0.3177  1304.6494  0.203089 -425.410837 -425.400036 -425.399092 -425.446240  40.644 -2102.439412 -2116.102793 -2129.143685 -1948.402267
105230  gdb_105231                CCC1(CN1C)C(C)O       1.67238    1.478440    1.113580   1.9869   85.60 -0.2308  0.0849  0.3156  1315.3444  0.215310 -405.523215 -405.512443 -405.511498 -405.558688  40.459 -2160.686679 -2175.256811 -2188.890071 -1999.955897
105231  gdb_105232                CCC1(NC1C)C(C)O       1.87930    1.479980    0.973720   2.4559   85.72 -0.2314  0.0632  0.2947  1346.4295  0.215436 -405.532309 -405.521354 -405.520410 -405.567831  40.955 -2166.393246 -2180.848544 -2194.482432 -2005.693212
105232  gdb_105233                CCC1(OC1C)C(C)C       1.93188    1.323870    1.031480   1.6959   88.54 -0.2521  0.0791  0.3312  1374.8897  0.226156 -389.490819 -389.479698 -389.478754 -389.526544  41.540 -2288.962069 -2304.202380 -2318.429264 -2122.012045
105233  gdb_105234                CCC1(OC1C)C(C)O       1.91677    1.455240    0.995220   1.9608   81.47 -0.2549  0.0759  0.3308  1322.6305  0.203112 -425.421713 -425.411049 -425.410105 -425.457094  39.827 -2109.264199 -2123.013549 -2136.054441 -1955.213250
105234  gdb_105235                COC1(CC1C)C(C)C       1.79832    1.391100    1.118550   1.0360   89.12 -0.2438  0.0839  0.3277  1335.4677  0.225800 -389.477861 -389.466580 -389.465636 -389.514088  41.640 -2280.830808 -2295.970717 -2310.197601 -2114.195793
105235  gdb_105236                COC1(CC1C)C(C)O       2.05035    1.353570    1.097730   0.6252   81.85 -0.2372  0.0725  0.3097  1282.1722  0.202452 -425.404649 -425.393633 -425.392689 -425.440423  40.387 -2098.556386 -2112.084852 -2125.125744 -1944.752047
105236  gdb_105237                COC1(CC1O)C(C)C       2.16599    1.272760    1.116230   2.1692   82.12 -0.2271  0.0701  0.2972  1284.4591  0.202226 -425.395772 -425.384888 -425.383944 -425.431124  40.397 -2092.985988 -2106.597286 -2119.638178 -1938.916841
105237  gdb_105238                COC1(CC1O)C(C)O       2.15949    1.405190    1.055660   2.0481   74.41 -0.2260  0.0659  0.2919  1230.8955  0.178989 -461.325252 -461.314710 -461.313766 -461.360318  39.061 -1912.400821 -1924.448994 -1936.303894 -1771.267144
105238  gdb_105239                CC1CC1(CO)C1CC1       2.47183    1.215110    0.963900   1.3717   85.65 -0.2461  0.0728  0.3189  1338.6429  0.204919 -388.259659 -388.249708 -388.248764 -388.294383  37.899 -2144.249709 -2158.447100 -2171.487992 -1990.042510
105239  gdb_105240                CC1CC1(CO)C1CN1       2.17206    1.377230    0.988280   2.2530   82.02 -0.2440  0.0831  0.3271  1289.0973  0.194200 -404.301756 -404.292061 -404.291116 -404.336158  36.659 -2022.061784 -2035.530637 -2047.977905 -1874.029901
105240  gdb_105241                CC1CC1(CO)C1CO1       1.79690    1.525410    1.040900   2.8849   78.80 -0.2570  0.0698  0.3268  1259.9623  0.180637 -424.183907 -424.174002 -424.173058 -424.218832  36.306 -1960.381414 -1972.829938 -1984.684838 -1819.415282
105241  gdb_105242                CC1CC1(CO)N1CC1       1.84320    1.544700    1.074810   2.8671   82.67 -0.2309  0.0811  0.3120  1253.0318  0.193265 -404.295752 -404.286100 -404.285155 -404.330083  36.625 -2018.294220 -2031.790056 -2044.237324 -1870.217783
105242  gdb_105243                CC1NC1(CO)C1CC1       2.58272    1.239380    0.982980   3.0137   82.18 -0.2434  0.0647  0.3080  1299.9460  0.194078 -404.309726 -404.300224 -404.299279 -404.343912  36.401 -2027.063030 -2040.652993 -2053.100261 -1878.895605
105243  gdb_105244                CC1NC1(CO)C1CN1       2.51627    1.229210    1.030640   1.9842   78.53 -0.2526  0.0581  0.3107  1259.3831  0.182933 -420.348883 -420.339504 -420.338560 -420.383216  35.412 -1903.030229 -1915.808195 -1927.663095 -1761.332422
105244  gdb_105245                CC1NC1(CO)C1CO1       2.36581    1.290510    1.039510   2.5044   75.70 -0.2518  0.0637  0.3154  1241.7682  0.170240 -440.231110 -440.221758 -440.220814 -440.265289  34.861 -1841.397550 -1853.303906 -1864.565810 -1706.340671
105245  gdb_105246                CC1OC1(CO)C1CC1       2.63968    1.271470    1.000890   1.9982   78.50 -0.2580  0.0815  0.3395  1267.4692  0.181231 -424.195623 -424.186132 -424.185187 -424.229788  35.900 -1967.733310 -1980.441622 -1992.295894 -1826.290271
105246  gdb_105247                CC1OC1(CO)C1CN1       2.66625    1.279180    1.006960   2.1388   74.75 -0.2484  0.0711  0.3196  1238.9928  0.170175 -440.234772 -440.225433 -440.224489 -440.268799  34.900 -1843.695488 -1855.610001 -1866.871905 -1708.543227
105247  gdb_105248                CC1OC1(CO)C1CO1       2.68927    1.274530    1.001970   2.8690   71.44 -0.2642  0.0746  0.3388  1226.8483  0.157179 -460.114850 -460.105557 -460.104613 -460.148977  34.235 -1780.714292 -1791.769118 -1802.438026 -1652.362346
105248  gdb_105249                CCC1(CC1C)C1CC1       1.76099    1.456020    1.015310   0.0722   92.79 -0.2507  0.0940  0.3447  1368.3773  0.228035 -352.336909 -352.326540 -352.325596 -352.372429  39.364 -2329.058012 -2344.770837 -2358.997721 -2162.235372
105249  gdb_105250                CCC1(CC1C)C1CO1       1.96341    1.454710    0.985850   1.6364   85.76 -0.2545  0.0844  0.3389  1320.6708  0.204036 -388.263166 -388.253062 -388.252118 -388.298170  37.606 -2146.450383 -2160.551765 -2173.592657 -1992.418886
105250  gdb_105251                CCC1(CC1C)N1CC1       2.04628    1.380660    1.044170   1.0627   90.21 -0.2219  0.0844  0.3063  1319.4809  0.215999 -368.368258 -368.358168 -368.357224 -368.402981  38.523 -2200.125620 -2215.124340 -2228.758228 -2039.180229
105251  gdb_105252                CCC1(CC1O)C1CC1       1.83155    1.449950    1.030270   1.2541   85.62 -0.2456  0.0819  0.3275  1310.5180  0.204447 -388.260526 -388.250461 -388.249517 -388.295869  38.108 -2144.793759 -2158.919614 -2171.960506 -1990.974988
105252  gdb_105253                CCC1(CC1O)C1CN1       2.24124    1.327640    1.000280   2.1129   81.92 -0.2374  0.0740  0.3114  1284.9451  0.193393 -404.300797 -404.290948 -404.290004 -404.335678  37.085 -2021.460003 -2034.832219 -2047.280115 -1873.728696
105253  gdb_105254                CCC1(CC1O)C1CO1       2.01313    1.460380    0.997690   1.2463   78.32 -0.2550  0.0779  0.3329  1261.8517  0.180453 -424.186521 -424.176746 -424.175802 -424.221145  36.359 -1962.021723 -1974.551822 -1986.406722 -1820.866711
105254  gdb_105255                CCC1(CC1O)N1CC1       2.08739    1.396970    1.060390   0.5287   82.89 -0.2231  0.0803  0.3034  1259.8963  0.192579 -404.291890 -404.282117 -404.281172 -404.326206  37.246 -2015.870780 -2029.290687 -2041.737956 -1867.784931
105255  gdb_105256                CCC1(CN1C)C1CC1       1.80708    1.523990    1.058860   1.2085   89.84 -0.2209  0.0900  0.3109  1312.9458  0.216214 -368.373467 -368.363275 -368.362330 -368.408751  38.362 -2203.394315 -2218.329029 -2231.962289 -2042.800956
105256  gdb_105257                CCC1(CN1C)C1CO1       2.23048    1.322460    1.048020   1.7094   82.99 -0.2291  0.0815  0.3105  1278.2442  0.192363 -404.293312 -404.283398 -404.282454 -404.328587  36.639 -2016.763098 -2030.094526 -2042.542423 -1869.279030
105257  gdb_105258                CCC1(NC1C)C1CN1       2.34461    1.248780    1.007470   1.5940   86.38 -0.2345  0.0736  0.3081  1323.7388  0.206020 -384.420266 -384.410369 -384.409425 -384.454954  37.400 -2084.156937 -2098.387586 -2111.428478 -1929.566957
105258  gdb_105259                CCC1(NC1C)C1CO1       1.87117    1.467230    1.020280   1.7079   82.44 -0.2460  0.0746  0.3207  1299.2611  0.192743 -404.303888 -404.293838 -404.292894 -404.339397  36.787 -2023.399633 -2036.645720 -2049.093616 -1876.062402
105259  gdb_105260                CCC1(OC1C)C1CC1       2.13977    1.374110    0.991980   1.7324   85.66 -0.2569  0.0842  0.3411  1326.6724  0.204015 -388.271376 -388.261289 -388.260345 -388.306456  37.762 -2151.602232 -2165.714282 -2178.755174 -1997.618426
105260  gdb_105261                CCC1(OC1C)C1CN1       2.14872    1.397080    0.999700   2.2583   81.82 -0.2398  0.0767  0.3165  1295.7176  0.193020 -404.312457 -404.302527 -404.301583 -404.347477  36.694 -2028.776758 -2042.098146 -2054.546042 -1881.132675
105261  gdb_105262                CCC1(OC1C)C1CO1       2.18507    1.365810    1.021810   2.1710   78.59 -0.2543  0.0758  0.3301  1275.6120  0.179981 -424.192272 -424.182432 -424.181488 -424.227060  36.059 -1965.630527 -1978.119839 -1989.974739 -1824.578426
105262  gdb_105263                CN1CC1(CO)C1CC1       2.43903    1.225030    1.031080   1.4329   83.02 -0.2167  0.0698  0.2865  1291.6726  0.193360 -404.290507 -404.280842 -404.279897 -404.324716  36.916 -2015.002935 -2028.490613 -2040.937882 -1866.849943
105263  gdb_105264                CN1CC1(CO)C1CN1       2.50764    1.274710    1.077740   1.8804   78.72 -0.2263  0.0644  0.2907  1224.8882  0.182436 -420.337991 -420.328488 -420.327544 -420.372035  35.710 -1896.195401 -1908.895556 -1920.750456 -1754.316244
105264  gdb_105265                CN1CC1(CO)C1CO1       2.53775    1.259490    1.001690   1.0416   75.33 -0.2258  0.0664  0.2922  1250.6346  0.169199 -440.213995 -440.204397 -440.203453 -440.248731  35.248 -1830.657734 -1842.409722 -1853.671626 -1695.950377
105265  gdb_105266                COC1(CC1C)C1CC1       1.98587    1.454130    1.079430   1.0304   86.12 -0.2395  0.0905  0.3300  1280.8228  0.203983 -388.254191 -388.244080 -388.243136 -388.289373  37.741 -2140.818490 -2154.915479 -2167.956371 -1986.898689
105266  gdb_105267                COC1(CC1C)C1CN1       2.05444    1.462760    1.094430   1.3857   82.40 -0.2399  0.0843  0.3242  1244.5502  0.192900 -404.294458 -404.284484 -404.283540 -404.329784  36.703 -2017.482223 -2030.776001 -2043.223897 -1870.030158
105267  gdb_105268                COC1(CC1C)C1CO1       2.19509    1.443390    1.032690   1.8241   79.01 -0.2482  0.0854  0.3336  1245.8327  0.180083 -424.178428 -424.168597 -424.167653 -424.213088  36.004 -1956.943292 -1969.438252 -1981.293152 -1815.810871
105268  gdb_105269                COC1(CC1O)C1CC1       2.53073    1.269250    1.074910   2.2248   79.58 -0.2241  0.0717  0.2958  1239.8758  0.180501 -424.170398 -424.160751 -424.159807 -424.204775  36.438 -1951.904395 -1964.514816 -1976.369716 -1810.594388
105269  gdb_105270                COC1(CC1O)C1CN1       2.58114    1.355140    1.029210   1.6176   74.68 -0.2340  0.0662  0.3002  1203.8564  0.169645 -440.213867 -440.204407 -440.203462 -440.248663  35.209 -1830.577412 -1842.415997 -1853.677274 -1695.907706
105270  gdb_105271                COC1(CC1O)C1CO1       2.27287    1.438490    1.042950   3.5237   71.40 -0.2383  0.0685  0.3068  1189.4028  0.156524 -460.100412 -460.090966 -460.090022 -460.134748  34.644 -1771.654317 -1782.613134 -1793.282043 -1643.433521
105271  gdb_105272                OCC1(CC1O)C1CC1       2.58727    1.212890    1.045480   2.3742   78.32 -0.2486  0.0649  0.3134  1251.1108  0.182079 -424.186831 -424.177570 -424.176625 -424.220819  35.864 -1962.216250 -1975.068890 -1986.923162 -1820.662143
105272  gdb_105273                OCC1(CC1O)C1CN1       2.78209    1.202490    0.982720   1.9408   74.73 -0.2415  0.0596  0.3011  1248.6184  0.170792 -440.226844 -440.217696 -440.216752 -440.260878  34.920 -1838.720597 -1850.754964 -1862.016868 -1703.572728
105273  gdb_105274                OCC1(CC1O)C1CO1       2.10054    1.461590    1.010810   1.7321   71.55 -0.2544  0.0714  0.3258  1206.4489  0.157047 -460.107198 -460.097603 -460.096659 -460.141912  35.036 -1775.912593 -1786.777912 -1797.446820 -1647.928995
105274  gdb_105275                OCC1(CC1O)N1CC1       2.75031    1.259110    1.020000   3.2590   75.05 -0.2270  0.0540  0.2809  1220.9288  0.169809 -440.217509 -440.208375 -440.207431 -440.251127  35.246 -1832.862800 -1844.905953 -1856.167857 -1697.453888
105275  gdb_105276                CCC1(CC1C=O)C#C       2.34062    1.102520    0.897650   2.9883   85.08 -0.2460 -0.0296  0.2164  1366.6424  0.155975 -385.859238 -385.849362 -385.848417 -385.894169  36.112 -1893.667167 -1904.357411 -1915.025691 -1766.331786
105276  gdb_105277                CCC1(CC1C=O)C#N       2.38370    1.099830    0.900550   4.0004   79.11 -0.2667 -0.0459  0.2207  1341.6267  0.145667 -401.965514 -401.955969 -401.955025 -402.000356  34.012 -1811.752142 -1821.760911 -1831.836823 -1690.738287
105277  gdb_105278                CCC1(CN1C=O)C#C       2.27599    1.252450    1.047650   3.3294   80.10 -0.2556 -0.0051  0.2505  1239.8945  0.144582 -401.912540 -401.902855 -401.901911 -401.947284  34.920 -1778.510481 -1788.431398 -1798.507310 -1657.435129
105278  gdb_105279                CCC1(CN1C=O)C#N       2.45672    1.239690    0.979590   2.8508   75.22 -0.2757 -0.0267  0.2489  1230.1612  0.134290 -418.014435 -418.005140 -418.004196 -418.048821  32.874 -1693.846339 -1703.122804 -1712.605720 -1578.923713
105279  gdb_105280                CCC1(NC1C=O)C#C       2.37229    1.124450    0.906490   2.8368   81.40 -0.2473 -0.0389  0.2084  1337.8537  0.144530 -401.900350 -401.890591 -401.889647 -401.935302  35.274 -1770.861146 -1780.735628 -1790.811540 -1649.916316
105280  gdb_105281                CCC1(NC1C=O)C#N       2.40334    1.124160    0.910470   2.5606   75.60 -0.2693 -0.0557  0.2136  1312.6151  0.134101 -418.004833 -417.995397 -417.994452 -418.039707  33.244 -1687.820997 -1697.008984 -1706.491273 -1573.204596
105281  gdb_105282                CCC1(OC1C=O)C#C       2.49635    1.275310    0.967680   2.9994   77.59 -0.2604 -0.0533  0.2072  1235.5581  0.131626 -421.778045 -421.768422 -421.767477 -421.812683  34.400 -1706.384596 -1715.455866 -1724.938155 -1591.980293
105282  gdb_105283                CCC1(OC1C=O)C#N       2.46274    1.131780    0.910360   3.0955   71.77 -0.2812 -0.0686  0.2126  1294.2892  0.121050 -437.882147 -437.872774 -437.871829 -437.917031  32.605 -1623.105367 -1631.444334 -1640.333626 -1515.232805
105283  gdb_105284                CNC1(CC1C=O)C#N       2.36750    1.150420    0.922200   4.4949   75.88 -0.2528 -0.0537  0.1991  1296.3498  0.133875 -417.996050 -417.986532 -417.985588 -418.031012  33.658 -1682.309586 -1691.446117 -1700.929033 -1567.748405
105284  gdb_105285                COC1(CC1C=O)C#C       2.46193    1.159790    0.946200   3.9879   77.94 -0.2451 -0.0265  0.2186  1281.3960  0.131780 -421.771858 -421.762221 -421.761277 -421.806596  34.514 -1702.502198 -1711.564683 -1721.047599 -1588.160646
105285  gdb_105286                COC1(CC1C=O)C#N       2.49181    1.158670    0.947410   4.1365   72.25 -0.2645 -0.0433  0.2212  1257.7384  0.121420 -437.876087 -437.866773 -437.865829 -437.910710  32.493 -1619.302662 -1627.678652 -1636.568572 -1511.266320
105286  gdb_105287                NCC1(CN1C=O)C#N       2.30603    1.271890    1.064460   5.2171   71.56 -0.2633 -0.0224  0.2409  1184.6972  0.123469 -434.056796 -434.047534 -434.046590 -434.091350  32.403 -1571.824076 -1580.232069 -1589.121989 -1463.384246
105287  gdb_105288                OCC1(CC1C=O)C#C       2.44218    1.092700    0.903990   2.4765   78.05 -0.2538 -0.0349  0.2188  1313.2959  0.132804 -421.780605 -421.771068 -421.770123 -421.815269  34.565 -1707.991019 -1717.116255 -1726.598544 -1593.603031
105288  gdb_105289                OCC1(CC1C=O)C#N       2.11165    1.269940    0.956190   4.3425   71.88 -0.2588 -0.0413  0.2175  1234.9316  0.122611 -437.885309 -437.876121 -437.875177 -437.919616  32.632 -1625.089550 -1633.544606 -1642.434526 -1516.854915
105289  gdb_105290                OCC1(CN1C=N)C#N       2.31986    1.308150    1.080560   3.1043   72.34 -0.2683 -0.0141  0.2542  1166.9368  0.123485 -434.039380 -434.030278 -434.029334 -434.073821  32.211 -1560.895380 -1569.403774 -1578.293694 -1452.384641
105290  gdb_105291                OCC1(CN1C=O)C#C       2.25422    1.287210    1.057570   1.9380   72.88 -0.2610 -0.0131  0.2479  1184.3728  0.121332 -437.831965 -437.822589 -437.821645 -437.866605  33.417 -1591.615710 -1599.952795 -1608.842715 -1483.590036
105291  gdb_105292                OCC1(CN1C=O)C#N       2.30417    1.277020    1.062130   3.9657   67.89 -0.2808 -0.0311  0.2498  1163.5013  0.110912 -453.934983 -453.925938 -453.924994 -453.969478  31.420 -1507.656261 -1515.311871 -1523.608795 -1405.916972
105292  gdb_105293                OCC1(NC1C=O)C#C       2.35295    1.146410    0.913500   2.3439   74.40 -0.2544 -0.0455  0.2089  1282.9145  0.121354 -437.820256 -437.810836 -437.809892 -437.855107  33.691 -1584.268207 -1592.577681 -1601.467601 -1476.374937
105293  gdb_105294                OCC1(NC1C=O)C#N       2.39427    1.141650    0.916750   3.0377   68.66 -0.2766 -0.0621  0.2145  1259.0416  0.110920 -453.923743 -453.914643 -453.913699 -453.958477  31.682 -1500.603060 -1508.224157 -1516.521081 -1399.013745
105294  gdb_105295                OCC1(OC1C=O)C#C       2.44956    1.142450    0.914360   1.1957   70.62 -0.2667 -0.0568  0.2100  1265.9728  0.108191 -457.697854 -457.688484 -457.687539 -457.732679  33.095 -1519.730789 -1527.183086 -1535.479382 -1418.558768
105295  gdb_105296                OCC1(OC1C=O)C#N       2.49413    1.137630    0.916590   3.2090   64.93 -0.2877 -0.0744  0.2133  1242.8652  0.097738 -473.799939 -473.790890 -473.789946 -473.834617  31.125 -1435.185874 -1441.950421 -1449.654349 -1340.298983
105296  gdb_105297                CCC1(CC1C=O)C=O       2.50757    1.042770    0.910230   2.9792   79.34 -0.2597 -0.0496  0.2100  1357.0215  0.156416 -423.041208 -423.031534 -423.030590 -423.076106  34.700 -1871.179127 -1881.995500 -1892.664408 -1743.567014
105297  gdb_105298                CCC1(CN1C=O)C=O       2.68908    1.170610    0.945820   1.0264   74.89 -0.2591 -0.0463  0.2128  1260.2741  0.144827 -439.091386 -439.081837 -439.080893 -439.126101  33.743 -1754.062103 -1764.067734 -1774.143646 -1632.712530
105298  gdb_105299                CCC1(NC1C=O)C=O       2.51552    1.066870    0.921730   2.1387   76.19 -0.2649 -0.0600  0.2049  1327.0361  0.144818 -439.081577 -439.072032 -439.071088 -439.116515  33.863 -1747.906867 -1757.915008 -1767.990920 -1626.697228
105299  gdb_105300                CCC1(OC1C=O)C=O       2.55042    1.230430    0.985700   1.9151   71.85 -0.2685 -0.0704  0.1980  1222.5710  0.131847 -458.959041 -458.949515 -458.948571 -458.993925  33.180 -1683.285362 -1692.416873 -1701.899789 -1568.779403
105300  gdb_105301                COC1(CC1C=O)C=O       2.67436    1.090730    0.957340   3.6961   72.55 -0.2562 -0.0488  0.2074  1273.7360  0.132095 -458.953032 -458.943541 -458.942597 -458.987798  33.238 -1679.514661 -1688.668135 -1698.151051 -1564.934655
105301  gdb_105302                OCC1(CC1C=O)C=O       2.75560    1.022390    0.911260   2.0922   72.27 -0.2659 -0.0575  0.2084  1305.3779  0.133513 -458.964651 -458.955479 -458.954535 -458.999043  32.851 -1686.805688 -1696.159337 -1705.642253 -1571.990994
105302  gdb_105303                OCC1(CN1C=O)C=O       2.81896    1.195790    0.986670   2.5784   67.85 -0.2618 -0.0575  0.2043  1187.8919  0.121939 -475.014904 -475.005832 -475.004888 -475.049219  31.913 -1569.735726 -1578.262946 -1587.152866 -1461.250088
105303  gdb_105304                OCC1(NC1C=O)C=O       2.39590    1.400010    1.047070   1.7205   66.35 -0.2642 -0.0605  0.2037  1133.3842  0.122264 -475.003682 -474.994677 -474.993733 -475.037869  31.714 -1562.693820 -1571.263083 -1580.153003 -1454.127861
105304  gdb_105305                OCC1(OC1C=O)C=O       2.83288    1.046160    0.923020   0.7684   64.90 -0.2761 -0.0782  0.1979  1261.3464  0.108761 -494.880569 -494.871523 -494.870579 -494.914988  31.608 -1497.710243 -1505.365226 -1513.662150 -1396.027430
105305  gdb_105306               CCC1(CC2CC12)C#C       2.31701    1.464320    1.120920   0.5587   88.05 -0.2472  0.0555  0.3028  1196.1536  0.181290 -349.894879 -349.885743 -349.884799 -349.928258  35.770 -2052.365448 -2065.297781 -2077.152681 -1910.941235
105306  gdb_105307               CCC1(CC2CC12)C#N       2.35987    1.461680    1.128990   3.9353   82.54 -0.2737  0.0373  0.3110  1170.5216  0.171135 -366.004111 -365.995328 -365.994384 -366.037349  33.615 -1972.305340 -1984.570004 -1995.831908 -1837.170022
105307  gdb_105308               CCC1(CC2CN12)C#C       2.35352    1.509350    1.154230   1.7486   84.63 -0.2349  0.0399  0.2748  1156.9530  0.169487 -365.930783 -365.921775 -365.920830 -365.964055  34.972 -1926.291360 -1938.414834 -1949.676111 -1791.177377
105308  gdb_105309               CCC1(CC2CN12)C#N       2.40093    1.505640    1.162840   4.7972   79.11 -0.2548  0.0207  0.2754  1131.6802  0.159249 -382.038551 -382.029876 -382.028931 -382.071729  32.871 -1845.312579 -1856.755833 -1867.424113 -1716.516984
105309  gdb_105310               CCC1(CC2NC12)C#C       2.30420    1.491770    1.131040   1.4462   84.73 -0.2328  0.0520  0.2848  1169.9652  0.169829 -365.934724 -365.925704 -365.924760 -365.968067  35.016 -1928.764373 -1940.880317 -1952.142221 -1793.694943
105310  gdb_105311               CCC1(CC2NC12)C#N       2.34169    1.490910    1.139270   3.5085   79.29 -0.2495  0.0334  0.2829  1144.2545  0.159653 -382.043531 -382.034871 -382.033927 -382.076710  32.867 -1848.437574 -1859.890240 -1870.559148 -1719.642606
105311  gdb_105312               CCC1(CC2OC12)C#C       2.30115    1.504790    1.135360   1.2697   80.69 -0.2525  0.0439  0.2964  1149.2431  0.156994 -385.818898 -385.809952 -385.809008 -385.852259  34.277 -1868.353454 -1879.627281 -1890.296189 -1740.032884
105312  gdb_105313               CCC1(CC2OC12)C#N       2.34029    1.502490    1.143210   2.5002   75.36 -0.2762  0.0244  0.3005  1123.9224  0.146793 -401.926647 -401.918063 -401.917118 -401.959836  32.145 -1787.362750 -1797.974555 -1808.049839 -1665.311622
105313  gdb_105314               CCC1(CN2CC12)C#N       2.41044    1.467410    1.126600   4.2740   78.85 -0.2533  0.0272  0.2805  1149.8036  0.159495 -382.038729 -382.030082 -382.029138 -382.071935  32.667 -1845.424275 -1856.885100 -1867.554008 -1716.646251
105314  gdb_105315               CCC1(NC2CC12)C#N       2.37454    1.516360    1.151760   3.0483   79.41 -0.2366  0.0193  0.2559  1136.8762  0.159432 -382.038890 -382.030213 -382.029269 -382.072054  33.103 -1845.525304 -1856.967303 -1867.636211 -1716.720924
105315  gdb_105316               CCC1(OC2CC12)C#C       2.35355    1.557170    1.160930   1.5883   81.02 -0.2413  0.0280  0.2692  1135.6557  0.156899 -385.812548 -385.803648 -385.802704 -385.845806  34.345 -1864.368772 -1875.671464 -1886.340372 -1735.983568
105316  gdb_105317               CCC1(OC2CC12)C#N       2.39364    1.555350    1.168220   4.0504   75.64 -0.2635  0.0088  0.2723  1111.1022  0.146493 -401.919165 -401.910572 -401.909628 -401.952372  32.326 -1782.667728 -1793.273885 -1803.349797 -1660.627895
105317  gdb_105318               CNC1(CC2CC12)C#N       2.38666    1.518370    1.159880   4.4825   79.42 -0.2355  0.0306  0.2661  1130.0856  0.159679 -382.039650 -382.030970 -382.030026 -382.072777  33.066 -1846.002211 -1857.442328 -1868.111236 -1717.174613
105318  gdb_105319               CNC1(CC2NC12)C#N       2.39200    1.545670    1.173350   4.0378   76.18 -0.2328  0.0259  0.2587  1101.9312  0.148336 -398.080454 -398.071936 -398.070991 -398.113455  32.187 -1723.002917 -1733.655510 -1743.730794 -1600.473627
105319  gdb_105320               CNC1(CC2OC12)C#N       2.40009    1.553160    1.176480   3.1067   72.26 -0.2404  0.0163  0.2567  1082.7321  0.135428 -417.962368 -417.953910 -417.952966 -417.995393  31.513 -1661.173828 -1670.975518 -1680.458434 -1545.397162
105320  gdb_105321               CNC1(CN2CC12)C#N       2.44939    1.519350    1.156090   4.6637   75.81 -0.2380  0.0185  0.2565  1110.3027  0.147996 -398.073566 -398.065010 -398.064066 -398.106671  32.131 -1718.680635 -1729.309382 -1739.385295 -1596.216606
105321  gdb_105322               COC1(CC2CC12)C#C       2.44643    1.533450    1.178520   0.9845   81.46 -0.2482  0.0376  0.2858  1122.2343  0.157307 -385.811555 -385.802671 -385.801726 -385.844763  34.105 -1863.745656 -1875.058388 -1885.726668 -1735.329076
105322  gdb_105323               COC1(CC2CC12)C#N       2.48244    1.532880    1.186390   3.3967   76.11 -0.2712  0.0193  0.2906  1097.4206  0.146935 -401.918931 -401.910339 -401.909395 -401.952085  32.104 -1782.520891 -1793.127675 -1803.203587 -1660.447800
105323  gdb_105324               COC1(CC2NC12)C#C       2.45169    1.544520    1.181160   1.9206   78.01 -0.2348  0.0345  0.2693  1102.4893  0.145663 -401.846300 -401.837502 -401.836558 -401.879520  33.403 -1736.944284 -1747.421802 -1757.497714 -1614.912609
105324  gdb_105325               COC1(CC2NC12)C#N       2.48419    1.546000    1.189690   2.8325   72.75 -0.2515  0.0158  0.2672  1077.4383  0.135286 -417.953355 -417.944859 -417.943915 -417.986493  31.414 -1655.518089 -1665.295934 -1674.778850 -1539.812332
105325  gdb_105326               COC1(CC2OC12)C#C       2.45597    1.555430    1.185600   2.5047   74.02 -0.2527  0.0262  0.2788  1082.2091  0.132864 -421.730046 -421.721331 -421.720387 -421.763270  32.642 -1676.264792 -1685.905840 -1695.388756 -1560.973191
105326  gdb_105327               COC1(CC2OC12)C#N       2.48984    1.555580    1.193740   2.2799   68.86 -0.2761  0.0063  0.2824  1057.5927  0.122426 -437.835969 -437.827546 -437.826602 -437.869123  30.693 -1594.128256 -1603.063357 -1611.953277 -1485.170103
105327  gdb_105328               COC1(CN2CC12)C#C       2.49595    1.540840    1.174250   1.4877   77.80 -0.2373  0.0265  0.2637  1102.1617  0.145680 -401.846789 -401.838043 -401.837099 -401.879951  33.137 -1737.251136 -1747.761285 -1757.837197 -1615.183066
105328  gdb_105329               COC1(CN2CC12)C#N       2.53904    1.537480    1.182190   3.4776   72.56 -0.2567  0.0070  0.2637  1077.6008  0.135254 -417.952632 -417.944178 -417.943234 -417.985714  31.181 -1655.064400 -1664.868601 -1674.351517 -1539.323503
105329  gdb_105330               NCC1(CC2CN12)C#N       2.31457    1.616190    1.193860   4.3133   75.57 -0.2489  0.0176  0.2665  1083.1807  0.148658 -398.082318 -398.073822 -398.072877 -398.115337  32.255 -1724.172594 -1734.838992 -1744.914276 -1601.654599
105330  gdb_105331               NCC1(NC2CC12)C#N       2.33906    1.563370    1.171290   4.1077   75.92 -0.2384  0.0228  0.2612  1101.4873  0.148888 -398.079686 -398.071168 -398.070224 -398.112689  32.462 -1722.520990 -1733.173583 -1743.249495 -1599.992955
105331  gdb_105332               NCC1(OC2CC12)C#N       2.39824    1.583650    1.183220   5.0948   72.22 -0.2494  0.0110  0.2604  1078.7587  0.135840 -417.958971 -417.950519 -417.949575 -417.991969  31.772 -1659.042180 -1668.847635 -1678.330551 -1543.248571
105332  gdb_105333               OCC1(CC2CC12)C#C       2.45198    1.446260    1.130480   1.6194   81.01 -0.2468  0.0435  0.2903  1143.5344  0.158225 -385.818092 -385.809319 -385.808375 -385.851224  34.154 -1867.847682 -1879.230068 -1889.898976 -1739.383412
105333  gdb_105334               OCC1(CC2CC12)C#N       2.46319    1.453970    1.138300   3.3437   75.51 -0.2679  0.0266  0.2945  1119.0573  0.147932 -401.925941 -401.917472 -401.916528 -401.959028  32.111 -1786.919729 -1797.603697 -1807.679609 -1664.804595
105334  gdb_105335               OCC1(CC2CN12)C#C       2.49864    1.488710    1.164670   0.9872   77.59 -0.2422  0.0279  0.2701  1104.6355  0.146407 -401.853085 -401.844440 -401.843496 -401.886126  33.344 -1741.201933 -1751.775460 -1761.851372 -1619.057934
105335  gdb_105336               OCC1(CC2CN12)C#N       2.52213    1.493610    1.173460   3.7912   72.05 -0.2611  0.0099  0.2710  1080.2551  0.135973 -417.959438 -417.951063 -417.950119 -417.992453  31.409 -1659.335226 -1669.189000 -1678.671916 -1543.552286
105336  gdb_105337               OCC1(CC2NC12)C#C       2.30769    1.514300    1.140520   2.7057   77.48 -0.2333  0.0493  0.2825  1119.7530  0.146474 -401.854237 -401.845431 -401.844487 -401.887481  33.725 -1741.924823 -1752.397321 -1762.473233 -1619.908208
105337  gdb_105338               OCC1(CC2NC12)C#N       2.35214    1.532060    1.161560   4.2190   72.40 -0.2509  0.0335  0.2844  1087.1063  0.136035 -417.962557 -417.954012 -417.953068 -417.995801  31.664 -1661.292427 -1671.039524 -1680.522440 -1545.653186
105338  gdb_105339               OCC1(CC2OC12)C#C       2.42589    1.488700    1.146000   2.5321   73.69 -0.2548  0.0328  0.2876  1096.6759  0.133853 -421.741184 -421.732583 -421.731638 -421.774352  32.698 -1683.253987 -1692.966571 -1702.448860 -1567.927245
105339  gdb_105340               OCC1(CC2OC12)C#N       2.42574    1.501110    1.154440   1.8775   68.40 -0.2745  0.0142  0.2887  1072.0297  0.123555 -437.847719 -437.839440 -437.838495 -437.880776  30.664 -1601.501487 -1610.526949 -1619.416241 -1492.482466
105340  gdb_105341               OCC1(CN2CC12)C#C       2.50329    1.452460    1.126660   1.3314   77.29 -0.2365  0.0344  0.2709  1123.2662  0.146686 -401.853558 -401.844937 -401.843993 -401.886651  33.133 -1741.498745 -1752.087332 -1762.163244 -1619.387376
105341  gdb_105342               OCC1(CN2CC12)C#N       2.52042    1.458080    1.134760   3.2752   71.90 -0.2550  0.0165  0.2715  1098.9779  0.136265 -417.960044 -417.951707 -417.950763 -417.993104  31.165 -1659.715497 -1669.593116 -1679.076032 -1543.960794
105342  gdb_105343               OCC1(NC2CC12)C#N       2.31474    1.587980    1.178210   4.3867   72.26 -0.2494  0.0121  0.2615  1076.6018  0.136628 -417.959695 -417.951480 -417.950536 -417.992562  31.230 -1659.496496 -1669.450671 -1678.933587 -1543.620684
105343  gdb_105344               OCC1(OC2CC12)C#C       2.35037    1.602820    1.182250   2.6360   73.86 -0.2517  0.0198  0.2716  1078.8939  0.133854 -421.733103 -421.724604 -421.723660 -421.766080  32.676 -1678.183087 -1687.959677 -1697.442593 -1562.736491
105344  gdb_105345               OCC1(OC2CC12)C#N       2.39798    1.595910    1.187910   5.0723   68.54 -0.2745  0.0008  0.2753  1055.5461  0.123461 -437.838598 -437.830415 -437.829470 -437.871454  30.672 -1595.777977 -1604.863680 -1613.752973 -1486.632827
105345  gdb_105346               CCC1(CC2CC12)C=O       2.06538    1.565490    1.131750   2.4264   82.28 -0.2449 -0.0190  0.2259  1187.4324  0.181388 -387.072137 -387.063010 -387.062066 -387.106226  34.453 -2026.920586 -2039.857939 -2051.712839 -1885.685880
105346  gdb_105347               CCC1(CC2CN12)C=O       2.29269    1.539030    1.167500   2.7803   78.69 -0.2429 -0.0245  0.2184  1141.0478  0.169600 -403.112607 -403.103614 -403.102670 -403.146505  33.672 -1903.711704 -1915.843963 -1927.105867 -1768.734518
105347  gdb_105348               CCC1(CC2NC12)C=O       2.04029    1.608630    1.142780   1.4944   78.95 -0.2350 -0.0215  0.2135  1160.7443  0.169912 -403.111695 -403.102672 -403.101728 -403.145700  33.728 -1903.139416 -1915.252849 -1926.514753 -1768.229373
105348  gdb_105349               CCC1(CC2OC12)C=O       2.03540    1.629950    1.146870   2.0096   74.83 -0.2510 -0.0283  0.2227  1139.9752  0.156990 -422.994629 -422.985653 -422.984709 -423.028721  33.058 -1841.950386 -1853.204759 -1863.873667 -1713.832501
105349  gdb_105350               CCC1(CN2CC12)C=O       2.12503    1.557270    1.131070   3.3073   78.53 -0.2402 -0.0278  0.2124  1166.8162  0.169743 -403.107686 -403.098658 -403.097714 -403.141939  33.508 -1900.623732 -1912.734028 -1923.995932 -1765.869312
105350  gdb_105351               CCC1(OC2CC12)C=O       2.23579    1.572970    1.225630   1.8592   74.82 -0.2398 -0.0298  0.2100  1108.1449  0.156721 -422.992595 -422.983548 -422.982604 -423.027053  33.242 -1840.674032 -1851.883853 -1862.552761 -1712.785816
105351  gdb_105352               CNC1(CN2CC12)C=O       2.58074    1.502740    1.149530   1.3392   75.68 -0.2254 -0.0312  0.1941  1110.3768  0.158744 -419.149616 -419.140811 -419.139867 -419.183145  32.731 -1778.331013 -1789.692064 -1800.360972 -1649.499650
105352  gdb_105353               COC1(CC2CC12)C=O       2.20710    1.651070    1.190750   1.5708   75.91 -0.2429 -0.0310  0.2119  1106.1607  0.157303 -422.991601 -422.982739 -422.981795 -423.025217  32.909 -1840.050288 -1851.376198 -1862.045106 -1711.633709
105353  gdb_105354               COC1(CC2NC12)C=O       2.19793    1.674390    1.195440   0.7222   72.40 -0.2388 -0.0352  0.2036  1085.3277  0.145705 -439.025930 -439.017185 -439.016241 -439.059495  32.191 -1712.987873 -1723.498022 -1733.573934 -1590.916665
105354  gdb_105355               COC1(CC2OC12)C=O       2.18660    1.696090    1.199670   0.9945   68.43 -0.2499 -0.0427  0.2073  1065.4001  0.132892 -458.908896 -458.900235 -458.899290 -458.942439  31.474 -1651.818924 -1661.493230 -1670.975518 -1536.471474
105355  gdb_105356               COC1(CN2CC12)C=O       2.24966    1.657790    1.189570   2.8342   72.26 -0.2406 -0.0394  0.2012  1085.8337  0.145633 -439.025546 -439.016803 -439.015859 -439.059142  31.994 -1712.746910 -1723.258313 -1733.334225 -1590.695154
105356  gdb_105357               OCC1(CC2CC12)C=O       2.81331    1.338420    1.130060   3.2425   75.38 -0.2515 -0.0323  0.2192  1135.2622  0.158893 -422.999848 -422.991382 -422.990437 -423.032874  32.449 -1845.225355 -1856.799759 -1867.468039 -1716.438545
105357  gdb_105358               OCC1(CC2CN12)C=O       2.83569    1.392500    1.169580   2.8507   71.59 -0.2475 -0.0401  0.2074  1091.9925  0.146915 -439.036315 -439.027905 -439.026961 -439.069361  31.762 -1719.504554 -1730.224918 -1740.300830 -1597.107669
105358  gdb_105359               OCC1(CC2NC12)C=O       2.82401    1.354020    1.138810   4.2056   72.12 -0.2413 -0.0355  0.2058  1109.5884  0.147351 -439.037513 -439.029143 -439.028199 -439.070503  31.750 -1720.256310 -1731.001774 -1741.077686 -1597.824284
105359  gdb_105360               OCC1(CC2OC12)C=O       2.83584    1.358940    1.142440   3.1133   68.26 -0.2592 -0.0426  0.2166  1089.1747  0.134448 -458.920434 -458.912127 -458.911183 -458.953448  31.063 -1659.059122 -1668.955567 -1678.438483 -1543.379721
105360  gdb_105361               OCC1(CN2CC12)C=O       2.88292    1.342260    1.125570   2.0389   71.74 -0.2472 -0.0406  0.2067  1115.0405  0.147265 -439.035183 -439.026837 -439.025893 -439.068198  31.512 -1718.794214 -1729.554739 -1739.630651 -1596.377876
105361  gdb_105362               OCC1(OC2CC12)C=O       2.90597    1.384950    1.153780   3.8918   68.38 -0.2472 -0.0471  0.2001  1087.4533  0.134128 -458.913778 -458.905416 -458.904472 -458.946945  31.331 -1654.882423 -1664.744354 -1674.227270 -1539.299030
105362  gdb_105363                CCC1(CC1)OC2CC2       2.49359    1.165210    0.923070   1.0095   86.06 -0.2369  0.0823  0.3192  1395.2184  0.203743 -388.255579 -388.245677 -388.244733 -388.291033  37.421 -2141.689472 -2155.917611 -2168.958503 -1987.940354
105363  gdb_105364                CCC1(CC1)CC2CC2       2.93568    0.924580    0.834440   0.2886   92.62 -0.2600  0.0877  0.3478  1556.4191  0.228458 -352.333935 -352.323793 -352.322849 -352.369781  38.584 -2327.191800 -2343.047070 -2357.273954 -2160.573728
105364  gdb_105365                CCC1(CC2CC2)CO1       2.91221    0.996670    0.828860   1.5830   85.65 -0.2560  0.0886  0.3446  1492.8343  0.204618 -388.262998 -388.253155 -388.252211 -388.298368  36.876 -2146.344961 -2160.610123 -2173.651015 -1992.543133
105365  gdb_105366                CCC1(CC1)CC1OC1       2.55308    1.060670    0.874130   1.6887   85.74 -0.2555  0.0822  0.3377  1445.7978  0.204646 -388.259314 -388.249503 -388.248558 -388.294672  36.751 -2144.033218 -2158.318461 -2171.358725 -1990.223860
105366  gdb_105367                CCC1(CC2CO2)CO1       2.99348    0.983310    0.822680   2.4087   78.13 -0.2619  0.0805  0.3424  1451.4499  0.180725 -424.185242 -424.175652 -424.174708 -424.220495  35.103 -1961.219139 -1973.865328 -1985.720228 -1820.458830
105367  gdb_105368                CCC1(CC1)CN2CC2       2.38741    1.138610    0.913990   0.9226   89.88 -0.2308  0.0831  0.3139  1423.8540  0.216808 -368.371458 -368.361560 -368.360616 -368.406732  37.442 -2202.133649 -2217.252851 -2230.886739 -2041.534016
105368  gdb_105369                CCC1(CN2CC2)CO1       3.06560    0.972010    0.875930   1.7618   82.48 -0.2384  0.0807  0.3191  1448.3508  0.192766 -404.296918 -404.287236 -404.286292 -404.332124  35.825 -2019.025895 -2032.502906 -2044.950802 -1871.498529
105369  gdb_105370                COC1(CC1)CC2CC2       2.86111    1.000240    0.895920   0.9696   85.72 -0.2289  0.0833  0.3121  1449.9429  0.204154 -388.247942 -388.238005 -388.237061 -388.283554  37.169 -2136.897186 -2151.103362 -2164.144254 -1983.247215
105370  gdb_105371                COC1(CC2CO2)CC1       2.68869    1.062890    0.882780   1.6849   78.38 -0.2479  0.0776  0.3255  1391.4753  0.180397 -424.174746 -424.165082 -424.164138 -424.210050  35.333 -1954.632804 -1967.232557 -1979.087457 -1813.904498
105371  gdb_105372                COC1(CC1)CN2CC2       2.40504    1.356350    1.080030   1.3426   82.23 -0.2147  0.0835  0.2982  1234.4777  0.192823 -404.281496 -404.271836 -404.270892 -404.316461  36.029 -2009.348451 -2022.839267 -2035.287163 -1861.669856
105372  gdb_105373                C1CC1OC2(CC2)CO       2.45649    1.276390    0.992370   2.0263   78.93 -0.2477  0.0857  0.3335  1278.7677  0.180895 -424.178905 -424.169496 -424.168552 -424.213366  35.750 -1957.242614 -1970.002382 -1981.857282 -1815.985318
105373  gdb_105374                C1CC1CC2(CC2)CO       3.07471    0.924450    0.844360   1.5549   85.75 -0.2523  0.0751  0.3274  1490.6079  0.205026 -388.257332 -388.247403 -388.246458 -388.292814  37.309 -2142.789495 -2157.000692 -2170.040956 -1989.057948
105374  gdb_105375                OCC1(CC2CC2)CN1       3.00174    0.989090    0.829810   2.5011   82.40 -0.2331  0.0658  0.2988  1456.1182  0.194071 -404.302587 -404.292838 -404.291894 -404.337750  36.294 -2022.583244 -2036.018211 -2048.466107 -1875.028895
105375  gdb_105376                OCC1(CC2CC2)CO1       3.06461    0.993010    0.839050   1.8517   78.38 -0.2573  0.0844  0.3417  1430.2863  0.181585 -424.188157 -424.178764 -424.177820 -424.223137  35.154 -1963.048327 -1975.818136 -1987.673036 -1822.116709
105376  gdb_105377                OCC1(CC1)CC1OC1       2.63959    1.208950    0.960740   3.0508   78.83 -0.2493  0.0830  0.3324  1292.5895  0.182197 -424.186361 -424.177250 -424.176306 -424.220229  34.783 -1961.921321 -1974.868087 -1986.722987 -1820.291912
105377  gdb_105378                OCC1(CC2CO2)CN1       2.61841    1.161120    0.919240   2.0368   75.01 -0.2498  0.0552  0.3050  1306.3111  0.170375 -440.223441 -440.214139 -440.213195 -440.258066  34.310 -1836.585184 -1848.522915 -1859.784819 -1701.808173
105378  gdb_105379                OCC1(CC2CO2)CO1       3.14895    0.979880    0.832620   0.8677   70.99 -0.2669  0.0772  0.3442  1388.6116  0.157638 -460.110019 -460.100879 -460.099935 -460.144844  33.395 -1777.682796 -1788.833631 -1799.502539 -1649.768852
105379  gdb_105380                C1CC1(CN2CC2)CO       2.43647    1.224650    0.999270   3.0432   83.05 -0.2407  0.0749  0.3157  1301.6816  0.194273 -404.298734 -404.289483 -404.288538 -404.332970  35.307 -2020.165452 -2033.912919 -2046.360187 -1872.029402
105380  gdb_105381                OCC1(CN2CC2)CN1       3.20600    0.972840    0.881400   1.8791   79.12 -0.2333  0.0676  0.3009  1402.3028  0.182258 -420.337060 -420.327478 -420.326534 -420.372046  35.234 -1895.611190 -1908.261772 -1920.116672 -1754.323146
105381  gdb_105382                OCC1(CN2CC2)CO1       3.30053    0.964170    0.876480   2.6115   75.16 -0.2444  0.0739  0.3183  1390.3849  0.169968 -440.221642 -440.212491 -440.211547 -440.256177  33.991 -1835.456295 -1847.488780 -1858.750684 -1700.622809
105382  gdb_105383                 CC1CC1(CO)CC=O       2.86579    1.046580    0.889700   3.0550   79.97 -0.2463 -0.0224  0.2239  1378.1578  0.179908 -424.219899 -424.209557 -424.208613 -424.255733  37.207 -1982.966718 -1995.141020 -2006.995920 -1842.570992
105383  gdb_105384                 CC1CC1(CO)NC=O       2.64099    1.221050    0.986720   4.9098   76.75 -0.2478  0.0132  0.2610  1265.8011  0.170104 -440.297360 -440.287724 -440.286779 -440.331882  35.681 -1882.970021 -1894.698165 -1905.959441 -1748.128377
105384  gdb_105385                 CC1CC1(CO)OC=N       2.50049    1.144390    0.910560   3.6247   78.56 -0.2496  0.0342  0.2838  1353.7969  0.168500 -440.262046 -440.251830 -440.250886 -440.297427  36.722 -1860.810169 -1872.174357 -1883.436261 -1726.507555
105385  gdb_105386                 CC1CC1(CO)OC=O       2.52988    1.140750    0.909820   4.6436   73.60 -0.2609  0.0170  0.2779  1329.1761  0.156306 -460.165526 -460.155538 -460.154593 -460.200535  35.703 -1812.513938 -1823.132646 -1833.800926 -1684.715455
105386  gdb_105387                 CC1NC1(CO)CC=O       2.98834    1.038970    0.880250   3.2838   76.77 -0.2448 -0.0205  0.2243  1366.9843  0.168396 -440.262826 -440.252625 -440.251681 -440.298298  36.530 -1861.299626 -1872.673226 -1883.935130 -1727.054115
105387  gdb_105388                 CC1OC1(CO)CC=O       1.88952    1.248820    0.904780   2.2739   72.45 -0.2537 -0.0286  0.2251  1346.7448  0.155543 -460.148440 -460.138225 -460.137281 -460.185021  35.700 -1801.792320 -1812.268582 -1822.937490 -1674.980281
105388  gdb_105389                 CCC1(CC1C)NC=O       1.71681    1.485250    1.076420   3.2570   83.15 -0.2440  0.0304  0.2745  1290.1213  0.192578 -404.371487 -404.361072 -404.360127 -404.407122  37.957 -2065.818614 -2078.835661 -2091.282929 -1918.560449
105389  gdb_105390                 CCC1(CC1C)OC=O       1.91551    1.264410    0.932300   4.1477   80.00 -0.2689  0.0063  0.2753  1371.1147  0.179730 -424.244424 -424.234225 -424.233281 -424.279651  36.931 -1998.356376 -2010.620412 -2022.475312 -1857.579752
105390  gdb_105391                 CCC1(CC1O)NC=O       1.74862    1.511900    1.092660   2.8692   75.81 -0.2457  0.0244  0.2702  1231.4869  0.169221 -440.295927 -440.285958 -440.285014 -440.330975  36.468 -1882.070801 -1893.589984 -1904.851888 -1747.559227
105391  gdb_105392                 CCC1(CC1O)OC=N       1.98345    1.261630    0.947210   3.3970   77.80 -0.2556  0.0228  0.2784  1335.1221  0.168246 -440.263496 -440.253396 -440.252452 -440.298772  36.698 -1861.720057 -1873.157036 -1884.418940 -1727.351554
105392  gdb_105393                 CCC1(CC1O)OC=O       1.97262    1.263480    0.942170   4.3403   72.90 -0.2667  0.0044  0.2711  1314.8717  0.155964 -460.166366 -460.156440 -460.155496 -460.201405  35.734 -1813.041046 -1823.698659 -1834.367567 -1685.261388
105393  gdb_105394                 CCC1(CC=O)CC1C       2.01992    1.147470    0.928170   2.7496   86.44 -0.2437 -0.0199  0.2238  1418.7136  0.202889 -388.296678 -388.285910 -388.284966 -388.333682  38.721 -2167.479464 -2181.164181 -2194.205073 -2014.702986
105394  gdb_105395                 CCC1(CC=O)CC1O       2.54137    1.077130    0.864360   3.6102   79.29 -0.2436 -0.0204  0.2233  1385.4461  0.179302 -424.219716 -424.209302 -424.208358 -424.256004  37.498 -1982.851884 -1994.981005 -2006.835905 -1842.741047
105395  gdb_105396                 CCC1(CC=O)CN1C       2.10185    1.196750    0.973450   2.8191   83.43 -0.2280 -0.0205  0.2075  1353.1579  0.191119 -404.330584 -404.319982 -404.319038 -404.367280  37.797 -2040.151613 -2053.051316 -2065.499212 -1893.559236
105396  gdb_105397                 CCC1(CC=O)NC1C       1.92347    1.195890    0.855580   1.4278   83.71 -0.2434 -0.0296  0.2138  1447.7513  0.191361 -404.338599 -404.327996 -404.327052 -404.374922  38.009 -2045.181098 -2058.080173 -2070.528069 -1898.354660
105397  gdb_105398                 CCC1(CC=O)OC1C       2.02156    1.192680    0.858970   2.8758   79.79 -0.2454 -0.0226  0.2228  1424.5063  0.178597 -424.226701 -424.216141 -424.215196 -424.263162  37.353 -1987.235034 -1999.272539 -2011.126812 -1847.232756
105398  gdb_105399                 CN1CC1(CO)CC=O       2.33558    1.219980    0.976040   4.3306   76.46 -0.2315 -0.0106  0.2209  1283.5646  0.167824 -440.251708 -440.241437 -440.240493 -440.287567  36.409 -1854.322980 -1865.652655 -1876.914560 -1720.320316
105399  gdb_105400                 COC1(CC=O)CC1C       2.27449    1.146140    0.978770   2.8323   79.71 -0.2431 -0.0185  0.2245  1339.6464  0.178859 -424.214067 -424.203607 -424.202663 -424.250229  37.172 -1979.307086 -1991.407342 -2003.262242 -1839.117182
105400  gdb_105401                 COC1(CC=O)CC1O       2.90031    1.115150    0.918090   1.2236   72.30 -0.2336 -0.0262  0.2074  1288.1696  0.155700 -460.133845 -460.123925 -460.122980 -460.169149  35.647 -1792.633826 -1803.295204 -1813.963484 -1665.020458
105401  gdb_105402                 OCC1(CC1O)NC=O       2.31971    1.459020    1.171160   4.7527   68.90 -0.2512  0.0036  0.2547  1106.1714  0.147580 -476.226058 -476.217306 -476.216362 -476.259358  33.295 -1701.894142 -1712.399270 -1722.475182 -1579.400620
105402  gdb_105403                 OCC1(CC1O)OC=N       2.32295    1.227880    1.033720   3.0026   70.89 -0.2530  0.0231  0.2761  1229.4031  0.145249 -476.184498 -476.174823 -476.173879 -476.219225  35.174 -1675.814868 -1685.740805 -1695.816717 -1554.216801
105403  gdb_105404                 OCC1(CC1O)OC=O       2.30578    1.231350    1.031150   4.2305   66.07 -0.2650  0.0063  0.2713  1208.5113  0.132823 -496.087280 -496.077712 -496.076768 -496.121893  34.327 -1627.080636 -1636.185164 -1645.668080 -1512.148598
105404  gdb_105405                 OCC1(CC=O)CC1O       2.48810    1.047070    0.934320   3.0827   72.09 -0.2389 -0.0278  0.2111  1324.7227  0.156666 -460.142700 -460.132976 -460.132032 -460.177912  35.463 -1798.190418 -1808.974788 -1819.643696 -1670.519319
105405  gdb_105406                 CCC1(CCC1)CC=O       2.22549    1.234880    0.954840   2.6912   85.63 -0.2455 -0.0211  0.2244  1345.1961  0.204305 -388.295617 -388.285610 -388.284666 -388.330993  36.970 -2166.813677 -2180.975928 -2194.016820 -2013.015614
105406  gdb_105407                 CCC1(CC=O)CCO1       2.28992    1.269240    0.977160   3.2950   78.54 -0.2440 -0.0229  0.2212  1290.3691  0.180358 -424.223816 -424.213937 -424.212993 -424.259565  35.384 -1985.424671 -1997.889510 -2009.744410 -1844.975606
105407  gdb_105408                 CCC1(COC1)CC=O       2.30686    1.248830    0.979240   3.7524   78.71 -0.2495 -0.0226  0.2269  1295.2039  0.180641 -424.212972 -424.203248 -424.202304 -424.248127  35.109 -1978.619963 -1991.182066 -2003.036966 -1837.798158
105408  gdb_105409                 CCC1(CCC1)NC=O       2.03207    1.437190    1.079090   3.4617   82.42 -0.2439  0.0313  0.2752  1247.6426  0.193697 -404.372490 -404.362672 -404.361728 -404.407238  36.464 -2066.448005 -2079.839675 -2092.287571 -1918.633240
105409  gdb_105410                 CCC1(CCC1)OC=O       2.15305    1.286300    0.962730   4.2026   79.29 -0.2681  0.0086  0.2767  1311.9870  0.180925 -424.247428 -424.237813 -424.236868 -424.282040  35.342 -2000.241413 -2012.871914 -2024.726187 -1859.078871
105410  gdb_105411                 CCC1(COC1)NC=O       2.13417    1.455650    1.041210   4.7919   75.57 -0.2407  0.0181  0.2588  1218.4214  0.170403 -440.288520 -440.279088 -440.278144 -440.322881  34.415 -1877.422842 -1889.278997 -1900.540901 -1742.480169
105411  gdb_105412                 CCC1(COC1)OC=N       1.92593    1.464680    0.991610   2.2281   77.05 -0.2619  0.0170  0.2790  1270.9436  0.169620 -440.259603 -440.250137 -440.249192 -440.294238  34.385 -1859.277164 -1871.111984 -1882.373260 -1724.506429
105412  gdb_105413                 CCC1(COC1)OC=O       1.92830    1.457620    0.988520   3.6472   72.18 -0.2724 -0.0015  0.2709  1251.0485  0.157296 -460.161724 -460.152424 -460.151480 -460.196157  33.438 -1810.128149 -1821.178583 -1831.847491 -1681.968221
105413  gdb_105414                 COC1(CCC1)CC=O       2.44619    1.245770    0.991650   2.8393   78.89 -0.2449 -0.0191  0.2258  1277.3762  0.180119 -424.215630 -424.205826 -424.204882 -424.250719  35.572 -1980.287882 -1992.799784 -2004.654684 -1839.424662
105414  gdb_105415                 COC1(COC1)CC=O       2.53235    1.228610    0.982470   1.2683   71.59 -0.2509 -0.0288  0.2221  1241.2512  0.156344 -460.131384 -460.121741 -460.120797 -460.166768  33.725 -1791.089526 -1801.924724 -1812.593632 -1663.526359
105415  gdb_105416               C1CC(C1)(CC=O)CO       2.67429    1.215580    1.015090   3.1168   78.87 -0.2522 -0.0418  0.2104  1251.6016  0.181796 -424.221653 -424.212297 -424.211353 -424.255912  34.941 -1984.067369 -1996.860395 -2008.715295 -1842.683316
105416  gdb_105417                 OCC1(CC=O)CCO1       2.67649    1.220880    1.027290   4.0833   72.14 -0.2467 -0.0219  0.2248  1218.4343  0.157037 -460.145610 -460.136091 -460.135147 -460.180757  33.931 -1800.016469 -1810.929478 -1821.598386 -1672.304582
105417  gdb_105418               C1C(CO1)(CC=O)CO       2.71897    1.213390    1.006580   2.5533   71.47 -0.2532 -0.0517  0.2015  1212.7574  0.158017 -460.139091 -460.129883 -460.128939 -460.173724  33.065 -1795.925738 -1807.033902 -1817.702810 -1667.891312
105418  gdb_105419               C1CC(C1)(CO)NC=O       2.10745    1.432140    1.091030   3.1855   75.34 -0.2494  0.0207  0.2701  1195.3341  0.170528 -440.295823 -440.286345 -440.285401 -440.330265  34.982 -1882.005540 -1893.832830 -1905.094734 -1747.113695
105419  gdb_105420                 OCC1(CCC1)OC=N       2.26502    1.285110    0.978720   3.4543   77.33 -0.2579  0.0163  0.2742  1277.1107  0.170025 -440.267809 -440.258414 -440.257469 -440.302337  34.706 -1864.426503 -1876.305876 -1887.567152 -1729.588624
105420  gdb_105421               C1CC(C1)(CO)OC=O       2.41282    1.258560    1.013040   3.5890   72.44 -0.2668  0.0079  0.2747  1233.9515  0.157684 -460.170084 -460.160758 -460.159814 -460.204456  33.992 -1815.374124 -1826.408243 -1837.077151 -1687.175918
105421  gdb_105422               C1C(CO1)(CO)NC=O       2.03423    1.527630    1.093620   3.2926   68.17 -0.2507  0.0191  0.2699  1146.8688  0.146581 -476.212048 -476.202661 -476.201717 -476.246828  33.220 -1693.102741 -1703.209401 -1713.285313 -1571.537932
105422  gdb_105423                 OCC1(COC1)OC=N       2.25337    1.301880    0.975540   2.6667   70.01 -0.2624  0.0048  0.2672  1236.9414  0.146109 -476.182111 -476.172868 -476.171924 -476.216820  32.936 -1674.317004 -1684.514025 -1694.589937 -1552.707642
105423  gdb_105424               C1C(CO1)(CO)OC=O       2.21173    1.304310    0.966770   1.9246   65.24 -0.2705 -0.0130  0.2575  1220.9142  0.133818 -496.083985 -496.074912 -496.073968 -496.118412  32.003 -1625.012994 -1634.428139 -1643.911055 -1509.964239
105424  gdb_105425                 CCC1(CC1)OC=NC       2.58068    0.953210    0.790300   2.8247   87.15 -0.2458  0.0271  0.2729  1573.5637  0.191415 -404.336103 -404.325683 -404.324739 -404.371970  37.779 -2043.614835 -2056.628745 -2069.076641 -1896.502253
105425  gdb_105426                 CN=COC1(CC1)CO       2.64445    0.957980    0.794730   2.9049   80.04 -0.2527  0.0179  0.2706  1518.2101  0.168186 -440.257595 -440.247496 -440.246552 -440.293267  36.284 -1858.017126 -1869.454733 -1880.716637 -1723.897117
105426  gdb_105427                CCC1(CC=CC1)C#C       2.25795    1.404450    1.136380   0.5721   88.93 -0.2411  0.0245  0.2656  1205.8207  0.181599 -349.938538 -349.929226 -349.928281 -349.972325  35.955 -2079.761864 -2092.583755 -2104.438028 -1938.593674
105427  gdb_105428                CCC1(CC=CC1)C#N       2.33862    1.387600    1.167370   3.9637   83.23 -0.2552  0.0094  0.2646  1176.9549  0.171423 -366.047915 -366.038935 -366.037991 -366.081725  33.744 -1999.792744 -2011.933789 -2023.195693 -1865.016361
105428  gdb_105429                CCC1(CN=CN1)C#N       2.34172    1.465910    1.163560   3.9192   76.44 -0.2425  0.0106  0.2532  1125.0169  0.148593 -398.156561 -398.147809 -398.146865 -398.190023  32.387 -1770.760745 -1781.266500 -1791.342412 -1648.520736
105429  gdb_105430                CCC1(CN=CO1)C#C       2.30344    1.508590    1.187780   1.6427   77.68 -0.2540  0.0163  0.2702  1121.1896  0.146537 -401.932352 -401.923432 -401.922487 -401.966174  33.104 -1790.942689 -1801.343651 -1811.418935 -1669.288774
105430  gdb_105431                CCC1(CN=CO1)C#N       2.35038    1.501820    1.196880   3.2015   72.51 -0.2743 -0.0034  0.2710  1097.0996  0.136059 -418.037602 -418.028993 -418.028049 -418.071297  31.131 -1708.383840 -1718.090777 -1727.573693 -1593.027605
105431  gdb_105432                CNC1(CC=CC1)C#N       2.36031    1.439870    1.178580   4.3669   80.48 -0.2377  0.0060  0.2437  1138.9148  0.159951 -382.082245 -382.073428 -382.072484 -382.115648  33.246 -1872.730957 -1884.085105 -1894.754013 -1744.076552
105432  gdb_105433                COC1(CC=CC1)C#C       2.41140    1.437780    1.188130   0.8761   82.38 -0.2419  0.0256  0.2675  1140.2487  0.157293 -385.853133 -385.843976 -385.843032 -385.887102  34.424 -1889.836225 -1900.977647 -1911.646555 -1761.897180
105433  gdb_105434                COC1(CC=CC1)C#N       2.44144    1.438850    1.197270   3.2163   77.16 -0.2578  0.0108  0.2686  1115.0359  0.147046 -401.960811 -401.952015 -401.951070 -401.994524  32.382 -1808.800968 -1819.279740 -1829.355025 -1687.078654
105434  gdb_105435                COC1(CN=CO1)C#C       2.46578    1.555890    1.244010   2.1698   71.16 -0.2619  0.0129  0.2749  1052.8258  0.122548 -437.852682 -437.844050 -437.843105 -437.886116  31.487 -1604.615814 -1613.419765 -1622.309058 -1495.833364
105435  gdb_105436                COC1(CN=CO1)C#N       2.50088    1.555450    1.253270   2.5438   66.18 -0.2843 -0.0065  0.2778  1028.7470  0.112074 -453.956487 -453.948181 -453.947237 -453.989724  29.558 -1521.150214 -1529.269553 -1537.566477 -1418.621519
105436  gdb_105437                NCC1(CN=CN1)C#N       2.33173    1.486880    1.197300   4.3444   72.99 -0.2453  0.0035  0.2488  1091.8038  0.137968 -414.198684 -414.189980 -414.189035 -414.232305  31.761 -1648.589135 -1658.235831 -1667.718119 -1532.826274
105437  gdb_105438                NCC1(CN=CO1)C#N       2.35071    1.531380    1.211930   4.3840   69.20 -0.2579 -0.0023  0.2557  1064.7263  0.125333 -434.078146 -434.069667 -434.068723 -434.111627  30.617 -1585.221393 -1594.120726 -1603.010646 -1476.108246
105438  gdb_105439                OCC1(CC=CC1)C#C       2.37085    1.409630    1.158480   1.2893   81.95 -0.2444  0.0213  0.2657  1145.4709  0.158606 -385.864453 -385.855592 -385.854647 -385.897756  34.235 -1896.939627 -1908.266792 -1918.935072 -1768.582661
105439  gdb_105440                OCC1(CC=CC1)C#N       2.36729    1.421020    1.166180   3.2120   76.55 -0.2591  0.0075  0.2666  1121.1026  0.148300 -401.972748 -401.964187 -401.963243 -402.005994  32.213 -1816.291543 -1826.917780 -1836.993692 -1694.276183
105440  gdb_105441                OCC1(CN=CN1)C#C       2.42169    1.480340    1.178300   2.2654   74.63 -0.2277  0.0224  0.2500  1088.9029  0.136100 -417.974686 -417.966104 -417.965160 -418.007843  32.463 -1668.903484 -1678.627363 -1688.110279 -1553.209649
105441  gdb_105442                OCC1(CN=CN1)C#N       2.41225    1.492940    1.185590   2.4657   69.43 -0.2457  0.0059  0.2516  1065.6077  0.125705 -434.080843 -434.072561 -434.071616 -434.113902  30.511 -1586.913785 -1595.936737 -1604.826030 -1477.535829
105442  gdb_105443                OCC1(CN=CO1)C#C       2.30699    1.545960    1.205620   0.2424   70.60 -0.2594  0.0090  0.2684  1066.3748  0.123304 -437.853299 -437.844753 -437.843809 -437.886758  31.552 -1605.002987 -1613.860904 -1622.750824 -1496.236225
105443  gdb_105444                OCC1(CN=CO1)C#N       2.35010    1.539750    1.214090   3.5087   65.53 -0.2800 -0.0102  0.2698  1042.9095  0.112906 -453.957492 -453.949282 -453.948338 -453.990791  29.545 -1521.780861 -1529.960441 -1538.257365 -1419.291071
105444  gdb_105445                CCC1(CC=CC1)C=O       2.19930    1.437780    1.134170   2.4814   82.92 -0.2438 -0.0219  0.2219  1198.7379  0.181736 -387.116682 -387.107425 -387.106481 -387.151267  34.501 -2054.872974 -2067.728751 -2079.583651 -1913.949513
105445  gdb_105446                CCC1(CN=CO1)C=O       2.49863    1.432020    1.164800   1.2385   72.26 -0.2555 -0.0391  0.2164  1116.5437  0.146385 -439.112728 -439.103775 -439.102831 -439.146898  32.073 -1767.454400 -1777.834026 -1787.909938 -1645.762834
105446  gdb_105447                COC1(CC=CC1)C=O       2.26868    1.488480    1.239720   1.6052   76.55 -0.2423 -0.0287  0.2137  1115.7086  0.157474 -423.033148 -423.024093 -423.023149 -423.067427  33.108 -1866.121405 -1877.326205 -1887.995113 -1738.120864
105447  gdb_105448                COC1(CN=CO1)C=O       2.14763    1.707930    1.232110   3.1304   65.52 -0.2574 -0.0488  0.2086  1048.8765  0.122463 -475.028417 -475.019687 -475.018743 -475.062793  30.504 -1578.215255 -1586.957083 -1595.847003 -1469.767895
105448  gdb_105449                OCC1(CC=CC1)C=O       2.69375    1.316570    1.152960   2.8777   76.46 -0.2526 -0.0326  0.2201  1137.2792  0.159119 -423.045958 -423.037372 -423.036428 -423.079254  32.553 -1874.159795 -1885.658897 -1896.327805 -1745.542413
105449  gdb_105450                OCC1(CN=CN1)C=O       2.78765    1.370830    1.172950   0.6443   69.47 -0.2374 -0.0443  0.1931  1079.7232  0.136588 -455.157929 -455.149576 -455.148632 -455.191089  30.912 -1647.214263 -1657.081214 -1666.564130 -1531.266287
105450  gdb_105451                OCC1(CN=CO1)C=O       2.78508    1.376840    1.199690   1.8359   65.38 -0.2595 -0.0534  0.2062  1057.5605  0.123817 -475.036435 -475.028148 -475.027204 -475.069707  30.039 -1583.246623 -1592.266437 -1601.156357 -1474.106492
105451  gdb_105452                 CCC1(CC1)NCC#N       2.60153    0.936670    0.780120   4.1628   83.71 -0.2386  0.0239  0.2626  1523.0437  0.181549 -383.261049 -383.250994 -383.250050 -383.296837  36.642 -1984.589456 -1996.943854 -2008.798754 -1844.060698
105452  gdb_105453                 CCC1(CC1)OCC#C       2.60624    0.987260    0.813770   1.2936   85.35 -0.2515  0.0354  0.2869  1491.7780  0.179055 -387.032128 -387.021853 -387.020909 -387.067982  37.777 -2001.814578 -2014.031551 -2025.886451 -1861.687426
105453  gdb_105454                 CCC1(CC1)OCC#N       2.69219    1.119860    0.917480   3.4492   79.10 -0.2698  0.0124  0.2822  1336.7833  0.169028 -403.138632 -403.128808 -403.127864 -403.174522  35.634 -1920.042626 -1931.653425 -1942.915329 -1786.315438
105454  gdb_105455                 CCC1(CC1)CCC#C       2.56471    0.890880    0.746380   0.8556   91.98 -0.2538  0.0580  0.3118  1619.7431  0.203645 -351.117696 -351.107227 -351.106283 -351.153634  39.142 -2191.842501 -2205.715470 -2218.756362 -2038.653122
105455  gdb_105456                 CCC1(CCC#C)CO1       2.64709    0.934500    0.777110   1.8418   84.66 -0.2557  0.0573  0.3130  1531.9307  0.179569 -387.041663 -387.031383 -387.030439 -387.077640  37.531 -2007.797877 -2020.011712 -2031.866612 -1867.747908
105456  gdb_105457                 CCC1(CC1)CCC#N       2.56862    0.890660    0.745630   4.2925   86.82 -0.2813  0.0382  0.3194  1588.4326  0.193492 -367.226810 -367.216727 -367.215783 -367.262568  36.992 -2111.708347 -2124.934354 -2137.382250 -1964.783390
105457  gdb_105458                 CCC1(CCC#N)CN1       2.78727    0.870890    0.728540   5.3548   83.34 -0.2576  0.0420  0.2996  1590.1767  0.182326 -383.268597 -383.258658 -383.257714 -383.304201  36.069 -1989.325894 -2001.753082 -2013.607983 -1848.681675
105458  gdb_105459                 CCC1(CCC#N)CO1       2.65074    0.937220    0.778920   4.4149   79.49 -0.2783  0.0371  0.3153  1497.7529  0.169391 -403.150661 -403.140773 -403.139829 -403.186438  35.384 -1927.590931 -1939.161570 -1950.423474 -1793.792835
105459  gdb_105460                 COC1(CC1)CCC#C       2.87614    0.896900    0.768660   1.2321   85.15 -0.2468  0.0603  0.3070  1546.4446  0.179444 -387.034035 -387.023772 -387.022828 -387.069764  37.679 -2003.011238 -2015.235741 -2027.090641 -1862.805647
105460  gdb_105461                 COC1(CC1)CCC#N       2.88258    0.897930    0.768850   4.1332   80.10 -0.2654  0.0400  0.3054  1513.7259  0.169285 -403.143253 -403.133381 -403.132437 -403.178760  35.534 -1922.942345 -1934.523023 -1945.784927 -1788.974821
105461  gdb_105462                 C1CC1(CO)NCC#N       2.66244    0.945250    0.787090   4.9144   76.63 -0.2477  0.0263  0.2740  1465.6701  0.158717 -419.185871 -419.176210 -419.175266 -419.221195  34.983 -1801.081352 -1811.905255 -1822.574163 -1673.376368
105462  gdb_105463                 C#CCOC1(CC1)CO       2.65694    0.999030    0.823200   2.0096   78.27 -0.2561  0.0263  0.2824  1432.3757  0.155914 -422.953965 -422.944030 -422.943086 -422.989841  36.200 -1816.433360 -1827.085952 -1837.754860 -1689.434951
105463  gdb_105464                 C1CC1(CO)OCC#N       2.25030    1.303080    1.040820   3.1778   71.79 -0.2648  0.0123  0.2770  1206.3495  0.145774 -439.059920 -439.050438 -439.049493 -439.094942  34.203 -1734.316904 -1744.364578 -1754.439863 -1613.159977
105464  gdb_105465                 C#CCCC1(CC1)CO       2.63742    0.890790    0.750210   1.9064   84.85 -0.2555  0.0582  0.3137  1568.4396  0.180438 -387.040940 -387.030769 -387.029825 -387.076621  37.717 -2007.344188 -2019.626421 -2031.481321 -1867.108476
105465  gdb_105466                 OCC1(CCC#C)CN1       2.86086    0.865310    0.725580   1.8188   81.43 -0.2475  0.0542  0.3017  1575.3449  0.168904 -403.080497 -403.070297 -403.069353 -403.116619  36.964 -1883.562390 -1894.937245 -1906.199150 -1749.980784
105466  gdb_105467                 OCC1(CCC#C)CO1       3.86600    0.779760    0.714020   1.3313   77.50 -0.2632  0.0503  0.3135  1586.2745  0.156710 -422.968068 -422.958304 -422.957360 -423.003401  35.709 -1825.283119 -1836.043016 -1846.711924 -1697.943973
105467  gdb_105468                 C1CC1(CCC#N)CO       2.63057    0.895380    0.751450   4.9228   79.73 -0.2789  0.0386  0.3175  1533.5244  0.170254 -403.149971 -403.140167 -403.139223 -403.185581  35.574 -1927.157950 -1938.781299 -1950.043203 -1793.255060
105468  gdb_105469                 OCC1(CCC#N)CN1       2.84571    0.870560    0.728000   4.5506   76.36 -0.2625  0.0369  0.2994  1539.0971  0.158739 -419.189633 -419.179824 -419.178880 -419.225438  34.837 -1803.442041 -1814.173072 -1824.841980 -1676.038888
105469  gdb_105470                 OCC1(CCC#N)CO1       2.91724    0.881600    0.742920   4.7781   72.32 -0.2773  0.0349  0.3122  1502.3408  0.146252 -439.074588 -439.065032 -439.064088 -439.110235  33.835 -1743.521206 -1753.522445 -1763.598357 -1622.756472
105470  gdb_105471                 CC#CC1(CCC1)CO       2.27325    1.080570    0.853000   1.8346   88.32 -0.2438  0.0480  0.2918  1469.0551  0.181072 -387.056494 -387.046205 -387.045261 -387.092791  36.914 -2017.104463 -2029.312650 -2041.167550 -1877.255297
105471  gdb_105472                 CC#CC1(CO)CCO1       2.26037    1.124920    0.880200   2.4358   81.14 -0.2448  0.0267  0.2716  1409.7007  0.157149 -422.977793 -422.967716 -422.966772 -423.014523  35.114 -1831.385644 -1841.949131 -1852.618039 -1704.923128
105472  gdb_105473                 CC#CC1(COC1)CO       2.26654    1.091240    0.849160   3.0098   80.60 -0.2491  0.0375  0.2866  1427.8138  0.157293 -422.973874 -422.963769 -422.962825 -423.010545  35.079 -1828.926436 -1839.472352 -1850.141261 -1702.426897
105473  gdb_105474                 CCC1(CCC1)C#CC       2.14872    1.087150    0.842760   0.2071   95.31 -0.2363  0.0579  0.2942  1525.4974  0.204156 -351.132001 -351.121315 -351.120371 -351.168944  38.517 -2200.819018 -2214.555817 -2227.596709 -2048.260285
105474  gdb_105475                 CCC1(CCO1)C#CC       2.11234    1.155410    0.876750   1.7093   88.00 -0.2415  0.0355  0.2770  1454.0834  0.180120 -387.055937 -387.045406 -387.044462 -387.092966  36.859 -2016.754940 -2028.811271 -2040.666171 -1877.365111
105475  gdb_105476                 CCC1(COC1)C#CC       2.13098    1.103480    0.841320   2.0735   87.52 -0.2464  0.0479  0.2943  1482.1173  0.180331 -387.050576 -387.040039 -387.039095 -387.088850  36.671 -2013.390864 -2025.443430 -2037.298330 -1874.782284
105476  gdb_105477                 CC#CC1(COC1)NC       2.21888    1.113110    0.856150   1.7562   84.23 -0.2250  0.0443  0.2693  1444.6558  0.168945 -403.085209 -403.074809 -403.073865 -403.122210  36.047 -1886.519212 -1897.768566 -1909.030470 -1753.489187
105477  gdb_105478                 CC#CC1(CCC1)OC       2.04695    1.213350    0.894740   1.4305   87.95 -0.2411  0.0432  0.2843  1425.6940  0.180101 -387.048310 -387.037870 -387.036926 -387.085046  36.903 -2011.968929 -2024.082363 -2035.937263 -1872.395240
105478  gdb_105479                 CC#CC1(COC1)OC       2.22030    1.140460    0.871350   2.7824   80.75 -0.2477  0.0329  0.2807  1410.8701  0.156147 -422.964265 -422.953920 -422.952976 -423.002017  35.125 -1822.896702 -1833.292016 -1843.960924 -1697.075500
105479  gdb_105480               CC(=O)C1(CCC1)CO       1.96779    1.490860    1.179610   2.4723   78.23 -0.2385 -0.0088  0.2297  1189.0992  0.180653 -424.233008 -424.223064 -424.222120 -424.268180  36.468 -1991.192734 -2003.616784 -2015.471684 -1850.381596
105480  gdb_105481               CC(=O)C1(CO)CCO1       1.92339    1.768700    1.136750   2.9163   71.21 -0.2395 -0.0322  0.2073  1133.2027  0.157132 -460.161287 -460.151787 -460.150843 -460.196183  34.268 -1809.853928 -1820.778859 -1831.447767 -1681.984536
105481  gdb_105482               CC(=O)C1(COC1)CO       1.98949    1.499540    1.176720   2.2507   70.94 -0.2493 -0.0198  0.2295  1149.5635  0.156774 -460.149022 -460.139204 -460.138260 -460.184698  34.656 -1802.157530 -1812.882914 -1823.551822 -1674.777595
105482  gdb_105483               CCC1(CCC1)C(=O)C       1.87593    1.483310    1.179470   2.6416   85.35 -0.2355 -0.0074  0.2281  1241.5352  0.203842 -388.309782 -388.299463 -388.298519 -388.345312  37.929 -2175.702342 -2189.668810 -2202.709702 -2022.000915
105483  gdb_105484               CCC1(CCC1)C(=O)N       1.92084    1.489660    1.204080   3.3242   81.61 -0.2384  0.0323  0.2707  1205.3657  0.193524 -404.381678 -404.371535 -404.370590 -404.417060  37.581 -2072.213558 -2085.401287 -2097.848556 -1924.796634
105484  gdb_105485       CCC1(CC[NH2+]1)C([O-])=O       1.89075    1.718790    1.131640   5.0057   74.34 -0.2427  0.0205  0.2632  1162.4684  0.171227 -440.309582 -440.300387 -440.299443 -440.344021  33.897 -1890.639436 -1902.644311 -1913.906215 -1755.745709
105485  gdb_105486               CCC1(CCO1)C(C)=O       1.83528    1.630490    1.235420   2.0956   78.08 -0.2317 -0.0158  0.2159  1172.8698  0.179720 -424.236738 -424.226552 -424.225608 -424.272845  36.386 -1993.533342 -2005.805536 -2017.660436 -1853.308926
105486  gdb_105487               CCC1(CCO1)C(N)=O       1.88237    1.647260    1.266350   2.5448   74.54 -0.2319  0.0314  0.2632  1134.1893  0.170048 -440.313311 -440.303539 -440.302595 -440.348433  35.612 -1892.979417 -1904.622219 -1915.884123 -1758.514279
105487  gdb_105488       CCC1(C[NH2+]C1)C([O-])=O       2.09483    1.648050    1.143860   5.2389   74.42 -0.2554  0.0197  0.2751  1143.3095  0.171803 -440.304261 -440.295425 -440.294481 -440.337637  33.540 -1887.300461 -1899.530611 -1910.792515 -1751.739692
105488  gdb_105489               CCC1(COC1)C(=O)C       1.87207    1.484310    1.191740   2.3349   77.92 -0.2459 -0.0209  0.2249  1200.3877  0.180046 -424.225305 -424.215187 -424.214243 -424.261215  36.063 -1986.359032 -1998.673896 -2010.528796 -1846.010996
105489  gdb_105490               CCC1(COC1)C(=O)N       2.03584    1.650400    1.128650   1.7197   74.30 -0.2440  0.0236  0.2676  1153.8968  0.170775 -440.301226 -440.291863 -440.290919 -440.335248  35.102 -1885.395971 -1897.295424 -1908.557328 -1750.240573
105490  gdb_105491       C[NH2+]C1(CCC1)C([O-])=O       1.98525    1.678940    1.199100   4.8059   74.47 -0.2443  0.0185  0.2628  1132.4927  0.171360 -440.305454 -440.296389 -440.295445 -440.339240  34.068 -1888.049079 -1900.135530 -1911.397434 -1752.745589
105491  gdb_105492       CNC1(C[NH2+]C1)C([O-])=O       2.08447    1.730900    1.175480   4.3985   71.12 -0.2307  0.0177  0.2484  1102.7385  0.160744 -456.342332 -456.333626 -456.332682 -456.375560  32.817 -1762.586185 -1774.008731 -1784.677639 -1633.309918
105492  gdb_105493               CC(=O)C1(COC1)NC       1.94201    1.545890    1.204960   3.6877   74.89 -0.2238 -0.0230  0.2007  1161.2332  0.168670 -440.262283 -440.252253 -440.251309 -440.297834  35.540 -1860.958888 -1872.439793 -1883.701697 -1726.762951
105493  gdb_105494               CNC1(COC1)C(=O)N       1.96081    1.563360    1.231940   3.7440   71.55 -0.2225  0.0128  0.2353  1126.7293  0.158514 -456.333648 -456.323821 -456.322877 -456.369095  35.096 -1757.136897 -1767.856005 -1778.524913 -1629.253072
105494  gdb_105495       C[NH2+]C1(COC1)C([O-])=O       2.00829    1.642390    1.169730   4.6995   67.39 -0.2549  0.0049  0.2598  1109.8855  0.147551 -476.219802 -476.210857 -476.209913 -476.254076  32.266 -1697.968445 -1708.352464 -1718.428376 -1576.086117
105495  gdb_105496               CC(=O)C1(CCC1)OC       1.92711    1.664590    1.216520   1.7568   78.59 -0.2311 -0.0162  0.2149  1159.7472  0.179802 -424.228004 -424.217964 -424.217020 -424.263057  36.440 -1988.052678 -2000.416488 -2012.271388 -1847.166868
105496  gdb_105497               COC1(CCC1)C(=O)N       2.00081    1.708890    1.175670   3.8688   75.23 -0.2338  0.0266  0.2604  1136.9583  0.169321 -440.294573 -440.284577 -440.283633 -440.330051  36.195 -1881.221154 -1892.723394 -1903.985298 -1746.979408
105497  gdb_105498       COC1(C[NH2+]C1)C([O-])=O       2.13812    1.757460    1.182580   4.9996   67.98 -0.2480  0.0155  0.2635  1078.1817  0.147770 -476.217931 -476.209335 -476.208391 -476.251080  32.050 -1696.794376 -1707.397396 -1717.473308 -1574.206100
105498  gdb_105499               CC(=O)C1(COC1)OC       1.98222    1.602500    1.209300   2.9978   71.45 -0.2422 -0.0277  0.2145  1131.8307  0.155864 -460.142172 -460.132239 -460.131294 -460.177703  34.651 -1797.859093 -1808.512313 -1819.180594 -1670.388170
105499  gdb_105500               COC1(COC1)C(=O)N       2.09624    1.751380    1.164200   2.0735   67.94 -0.2386  0.0200  0.2586  1089.3790  0.146584 -476.214427 -476.205270 -476.204326 -476.248275  33.691 -1694.595585 -1704.846572 -1714.922484 -1572.445938
105500  gdb_105501             C1CC(C1)(CO)C(=O)N       1.96491    1.684790    1.102250   4.1714   75.27 -0.2339  0.0382  0.2721  1160.6084  0.171210 -440.307683 -440.298311 -440.297366 -440.342035  35.428 -1889.447797 -1901.341602 -1912.602879 -1754.499476
105501  gdb_105502               NC(=O)C1(CO)CCO1       1.94657    1.823890    1.172670   2.0942   67.86 -0.2387  0.0146  0.2533  1089.4156  0.147761 -476.233765 -476.224805 -476.223861 -476.267849  33.247 -1706.730354 -1717.104960 -1727.180872 -1584.728799
105502  gdb_105503             C1C(CO1)(CO)C(=O)N       1.99753    1.694520    1.101270   5.0130   67.93 -0.2405  0.0271  0.2676  1120.0306  0.147424 -476.224659 -476.215470 -476.214525 -476.259196  33.598 -1701.016257 -1711.247163 -1721.322448 -1579.298963
105503  gdb_105504       [NH3+]CC1(CCC1)C([O-])=O       2.01421    1.649450    1.109470   6.0469   74.51 -0.2454  0.0293  0.2747  1158.9708  0.172208 -440.311867 -440.302988 -440.302044 -440.345608  33.676 -1892.073294 -1904.276462 -1915.538366 -1756.741566
105504  gdb_105505       [NH3+]CC1(CCO1)C([O-])=O       2.01928    1.782600    1.184440   5.7029   67.63 -0.2417  0.0120  0.2537  1085.7500  0.148343 -476.235970 -476.227318 -476.226374 -476.269772  31.940 -1708.114011 -1718.681890 -1728.757802 -1585.935499
105505  gdb_105506       [NH3+]CC1(COC1)C([O-])=O       2.05187    1.652950    1.109350   5.9475   67.35 -0.2528  0.0181  0.2709  1118.4866  0.148446 -476.228332 -476.219639 -476.218695 -476.262265  31.816 -1703.321097 -1713.863248 -1723.939160 -1581.224789
105506  gdb_105507       OCC1(CC[NH2+]1)C([O-])=O       2.00590    1.745520    1.146340   4.6440   67.34 -0.2517  0.0029  0.2545  1097.5837  0.148757 -476.237439 -476.228989 -476.228044 -476.270708  31.665 -1709.035822 -1719.730458 -1729.805742 -1586.522847
105507  gdb_105508       OCC1(C[NH2+]C1)C([O-])=O       2.22038    1.653550    1.155960   5.0064   67.46 -0.2624  0.0066  0.2690  1084.4452  0.149154 -476.230396 -476.222132 -476.221188 -476.263247  31.435 -1704.616276 -1715.427628 -1725.503540 -1581.841002
105508  gdb_105509                CC(C)C1(CCC1)CO       2.13785    1.247990    1.130560   1.4243   88.26 -0.2608  0.0752  0.3361  1308.7772  0.227441 -389.482120 -389.471414 -389.470469 -389.517348  40.418 -2283.503368 -2299.004096 -2313.230352 -2116.241472
105509  gdb_105510                CC(C)C1(CO)CCO1       2.11899    1.326500    1.178180   1.8211   80.61 -0.2495  0.0748  0.3243  1242.6632  0.204507 -425.415149 -425.405007 -425.404063 -425.449914  38.124 -2105.145230 -2119.222140 -2132.263032 -1950.707735
105510  gdb_105511                CC(C)C1(COC1)CO       2.02291    1.314980    1.128560   3.2933   80.93 -0.2347  0.0678  0.3025  1267.5417  0.204088 -425.400779 -425.390376 -425.389432 -425.435929  38.403 -2096.127926 -2110.041056 -2123.081948 -1941.932022
105511  gdb_105512                CC(O)C1(CO)CCC1       1.76965    1.595710    1.106220   2.6212   81.09 -0.2536  0.0689  0.3225  1242.2627  0.204319 -425.409898 -425.399560 -425.398616 -425.444889  38.971 -2101.850181 -2115.804098 -2128.844990 -1947.554503
105512  gdb_105513                CC(O)C1(CO)CCO1       2.02585    1.516410    1.200800   3.4668   73.82 -0.2450  0.0592  0.3042  1165.3153  0.181493 -461.341452 -461.331812 -461.330868 -461.375815  36.256 -1922.566467 -1935.180653 -1947.035553 -1780.991651
105513  gdb_105514                CC(O)C1(CO)COC1       2.02357    1.349430    1.135950   2.8182   73.80 -0.2440  0.0568  0.3008  1217.3667  0.180471 -461.328600 -461.318395 -461.317450 -461.363781  37.232 -1914.501721 -1926.761364 -1938.615637 -1773.440208
105514  gdb_105515                CCC1(CCC1)C(C)C       1.71174    1.573310    1.082050   0.1196   94.72 -0.2732  0.0760  0.3492  1340.9691  0.251572 -353.556576 -353.545948 -353.545004 -353.591451  41.293 -2466.558411 -2483.885817 -2499.298694 -2285.960066
105515  gdb_105516                CCC1(CCC1)C(C)O       1.70535    1.613570    1.092120   1.4686   88.25 -0.2587  0.0710  0.3296  1295.8101  0.227849 -389.487004 -389.476498 -389.475554 -389.521913  40.224 -2286.568122 -2302.194352 -2316.421236 -2119.106051
105516  gdb_105517                CCC1(CCO1)C(C)C       1.81531    1.455910    1.163000   1.5113   87.79 -0.2375  0.0699  0.3075  1290.2000  0.227351 -389.485498 -389.474808 -389.473864 -389.521452  39.879 -2285.623094 -2301.133861 -2315.360745 -2118.816769
105517  gdb_105518                CCC1(CCO1)C(C)O       1.77772    1.707960    1.126150   1.8655   81.23 -0.2343  0.0702  0.3044  1229.3193  0.203834 -425.414375 -425.404014 -425.403069 -425.449342  38.671 -2104.659538 -2118.599023 -2131.639288 -1950.348800
105518  gdb_105519                CCC1(COC1)C(C)C       2.02221    1.430760    1.019610   1.9528   87.75 -0.2409  0.0721  0.3130  1328.0366  0.227667 -389.474552 -389.463946 -389.463002 -389.510303  39.542 -2278.754380 -2294.317859 -2308.544743 -2111.820671
105519  gdb_105520                CCC1(COC1)C(C)O       2.05970    1.448710    1.056260   2.2871   81.02 -0.2408  0.0663  0.3070  1267.0784  0.203949 -425.403359 -425.392945 -425.392001 -425.438935  38.433 -2097.746899 -2111.653126 -2124.694018 -1943.818314
105520  gdb_105521                CN(C)C1(COC1)CO       1.85362    1.563480    1.186350   2.9100   77.69 -0.2263  0.0636  0.2899  1191.7759  0.193274 -441.433072 -441.423203 -441.422258 -441.467764  36.657 -1967.787903 -1981.146942 -1993.594210 -1819.681974
105521  gdb_105522                CC(C)C1(CCC1)OC       2.09385    1.323450    1.179540   1.0478   88.27 -0.2405  0.0759  0.3164  1286.8022  0.226826 -389.478479 -389.467792 -389.466848 -389.513740  40.166 -2281.218608 -2296.731258 -2310.958142 -2113.977420
105522  gdb_105523                COC1(CCC1)C(C)O       1.79757    1.696460    1.147910   0.4244   81.08 -0.2360  0.0651  0.3011  1215.1592  0.203575 -425.406215 -425.395874 -425.394929 -425.440939  38.878 -2099.539065 -2113.491100 -2126.531365 -1945.075842
105523  gdb_105524                CC(C)C1(COC1)OC       2.04176    1.369000    1.177690   0.9686   81.10 -0.2494  0.0670  0.3164  1245.8056  0.203097 -425.397619 -425.386963 -425.386019 -425.434660  38.255 -2094.144998 -2107.899367 -2120.940259 -1941.135713
105524  gdb_105525                COC1(COC1)C(C)O       2.08360    1.526310    1.094480   1.8710   74.12 -0.2503  0.0609  0.3112  1200.1005  0.179799 -461.322694 -461.312477 -461.311533 -461.358204  36.973 -1910.795653 -1923.047766 -1934.902666 -1769.940590
105525  gdb_105526                CCC1(CCC1)C2CC2       2.35527    1.263700    1.038700   0.0497   92.21 -0.2607  0.0834  0.3441  1330.5686  0.229292 -352.333234 -352.323543 -352.322599 -352.368254  37.708 -2326.751916 -2342.890193 -2357.117077 -2159.615522
105526  gdb_105527                CCC1(CCC1)C1CO1       1.90216    1.567980    1.076810   1.7316   84.77 -0.2605  0.0806  0.3410  1254.7182  0.205331 -388.261798 -388.252329 -388.251385 -388.296132  35.945 -2145.591950 -2160.091801 -2173.132693 -1991.140023
105527  gdb_105528                CCC1(CCO1)C1CC1       1.92659    1.634340    1.112460   1.5583   84.75 -0.2425  0.0845  0.3271  1233.0099  0.205385 -388.267517 -388.258014 -388.257070 -388.302021  36.005 -2149.180674 -2163.659190 -2176.700082 -1994.835423
105528  gdb_105529                CCC1(CCO1)C1CN1       1.87901    1.797860    1.178100   2.6106   80.92 -0.2389  0.0675  0.3064  1168.0585  0.194480 -404.308967 -404.299676 -404.298732 -404.343134  34.909 -2026.586751 -2040.309118 -2052.757014 -1878.407403
105529  gdb_105530                CCC1(CCO1)C1CO1       2.24482    1.453660    1.127420   0.7804   77.84 -0.2460  0.0665  0.3125  1191.2698  0.181424 -424.185120 -424.175793 -424.174849 -424.219942  34.341 -1961.142583 -1973.953806 -1985.808706 -1820.111817
105530  gdb_105531                CCC1(COC1)C2CC2       2.42034    1.319460    1.044210   1.9540   84.52 -0.2422  0.0773  0.3195  1275.2170  0.205435 -388.254744 -388.245165 -388.244221 -388.289912  35.842 -2141.165502 -2155.596326 -2168.637219 -1987.236917
105531  gdb_105532                CCC1(COC1)C1CO1       2.36187    1.390820    1.064440   1.7483   77.49 -0.2490  0.0747  0.3237  1219.4411  0.181777 -424.177607 -424.168402 -424.167458 -424.212056  34.005 -1956.428107 -1969.315887 -1981.170787 -1815.163281
105532  gdb_105533                CCC1(COC1)N2CC2       2.34608    1.437540    1.091160   1.5294   81.62 -0.2322  0.0733  0.3054  1217.2574  0.193451 -404.290609 -404.281212 -404.280268 -404.325721  34.972 -2015.066941 -2028.722792 -2041.170688 -1867.480589
105533  gdb_105534                COC1(CCC1)C2CC2       2.14046    1.483900    1.117610   1.1587   85.83 -0.2405  0.0845  0.3250  1235.7303  0.205132 -388.256098 -388.246540 -388.245595 -388.291464  36.155 -2142.015149 -2156.459151 -2169.499416 -1988.210811
105534  gdb_105535                COC1(CCC1)C1CN1       2.15766    1.505320    1.125320   2.7023   81.98 -0.2331  0.0790  0.3121  1206.2625  0.194228 -404.297601 -404.288214 -404.287270 -404.332703  35.091 -2019.454484 -2033.116610 -2045.564506 -1871.861857
105535  gdb_105536                COC1(CCC1)C1CO1       2.32052    1.491960    1.112320   1.6106   78.11 -0.2494  0.0765  0.3259  1183.1797  0.180978 -424.177151 -424.167800 -424.166856 -424.211876  34.555 -1956.141963 -1968.938127 -1980.793027 -1815.050330
105536  gdb_105537                COC1(COC1)C2CC2       2.26127    1.441230    1.107850   1.1470   78.49 -0.2479  0.0756  0.3235  1201.8375  0.181471 -424.173287 -424.163917 -424.162973 -424.208396  34.278 -1953.717269 -1966.501509 -1978.356409 -1812.866598
105537  gdb_105538                COC1(COC1)C1CN1       2.28518    1.458260    1.115050   2.4762   74.72 -0.2418  0.0662  0.3080  1172.4940  0.170511 -440.213937 -440.204736 -440.203792 -440.248861  33.218 -1830.621338 -1842.622448 -1853.884352 -1696.031953
105538  gdb_105539                COC1(COC1)C1CO1       2.25922    1.486850    1.118700   1.8980   71.28 -0.2529  0.0673  0.3203  1154.3350  0.157492 -460.092721 -460.083634 -460.082690 -460.127349  32.537 -1766.828146 -1778.012239 -1788.681147 -1638.790582
105539  gdb_105540              C1CC(C1)(CO)C2CC2       2.18753    1.368030    1.061670   1.3687   85.43 -0.2567  0.0760  0.3327  1266.5258  0.205776 -388.257451 -388.247853 -388.246909 -388.292473  36.485 -2142.864169 -2157.283071 -2170.323963 -1988.843967
105540  gdb_105541                OCC1(CCC1)C1CO1       2.57883    1.319100    1.072030   2.8735   78.00 -0.2638  0.0678  0.3316  1204.0318  0.181819 -424.183902 -424.174635 -424.173691 -424.217962  34.691 -1960.378277 -1973.227151 -1985.082051 -1818.869349
105541  gdb_105542              C1CC(C1)(CO)N2CC2       2.53627    1.376590    1.106740   1.0455   81.89 -0.2234  0.0720  0.2954  1198.9919  0.193569 -404.296007 -404.286632 -404.285687 -404.330022  35.706 -2018.454235 -2032.123891 -2044.571159 -1870.179505
105542  gdb_105543                OCC1(CCO1)C1CC1       2.56364    1.394520    1.122580   1.5928   77.34 -0.2500  0.0700  0.3200  1174.9903  0.182397 -424.193764 -424.184717 -424.183773 -424.227693  34.333 -1966.566770 -1979.553697 -1991.408597 -1824.975640
105543  gdb_105544                OCC1(CCO1)C1CN1       2.58677    1.410420    1.134720   2.2494   73.61 -0.2444  0.0608  0.3052  1144.7004  0.171490 -440.233924 -440.225071 -440.224127 -440.267646  33.244 -1843.163360 -1855.382843 -1866.644747 -1707.819709
105544  gdb_105545                OCC1(CCO1)C1CO1       2.51371    1.438330    1.123560   2.8309   70.41 -0.2513  0.0659  0.3172  1134.5036  0.158466 -460.113355 -460.104544 -460.103600 -460.147216  32.565 -1779.776166 -1791.133452 -1801.802360 -1651.257303
105545  gdb_105546                C1CC1C2(COC2)CO       2.31108    1.342060    1.057260   3.2675   78.03 -0.2351  0.0688  0.3038  1229.0936  0.182004 -424.176110 -424.166680 -424.165736 -424.211750  34.617 -1955.488726 -1968.235317 -1980.090217 -1814.971264
105546  gdb_105547                OCC1(COC1)C1CN1       2.46107    1.387450    1.080250   3.5700   74.05 -0.2440  0.0635  0.3075  1175.2095  0.171094 -440.218518 -440.209473 -440.208529 -440.252520  33.493 -1833.495957 -1845.594958 -1856.856862 -1698.328008
105547  gdb_105548                OCC1(COC1)C1CO1       2.51567    1.374110    1.077430   4.5202   70.80 -0.2384  0.0625  0.3009  1161.3996  0.158062 -460.100435 -460.091375 -460.090431 -460.134629  32.814 -1771.668750 -1782.869786 -1793.538694 -1643.358847
105548  gdb_105549                C1CN1C2(COC2)CO       2.38063    1.404650    1.107990   4.1192   75.22 -0.2320  0.0637  0.2957  1172.5238  0.169995 -440.208225 -440.199034 -440.198090 -440.242715  33.772 -1827.037007 -1839.044391 -1850.306295 -1692.175282
105549  gdb_105550                CCC1(CCC1=O)C#C       1.89080    1.546990    1.263850   2.4455   82.17 -0.2360 -0.0282  0.2078  1150.0117  0.156287 -385.870341 -385.860624 -385.859679 -385.905362  35.638 -1900.634400 -1911.424417 -1922.092697 -1773.355494
105550  gdb_105551                CCC1(CCC1=O)C#N       1.92040    1.515870    1.287150   4.6883   76.89 -0.2615 -0.0474  0.2141  1126.4766  0.146008 -401.977348 -401.967966 -401.967022 -402.012760  33.507 -1819.178084 -1829.289136 -1839.365048 -1698.521908
105551  gdb_105552                CCC1(CNC1=O)C#C       1.91439    1.545310    1.290620   3.4368   78.82 -0.2423  0.0217  0.2641  1121.1235  0.145932 -401.940272 -401.930796 -401.929852 -401.974435  34.737 -1795.912560 -1805.964627 -1816.040539 -1674.472626
105552  gdb_105553                CCC1(CNC1=O)C#N       1.94186    1.549690    1.294190   5.3228   73.57 -0.2685  0.0016  0.2701  1097.2067  0.135655 -418.046734 -418.037608 -418.036664 -418.080749  32.639 -1714.114252 -1723.496767 -1732.979683 -1598.958820
105553  gdb_105554                CCC1(COC1=N)C#C       1.94649    1.527240    1.278560   2.2240   78.76 -0.2653  0.0150  0.2802  1125.2558  0.145926 -401.914611 -401.905367 -401.904423 -401.948534  34.177 -1779.810052 -1790.007701 -1800.083613 -1658.219515
105554  gdb_105555                CCC1(COC1=N)C#N       1.97459    1.530380    1.286270   4.0673   73.64 -0.2873 -0.0052  0.2821  1100.3590  0.135561 -418.020322 -418.011406 -418.010462 -418.054115  32.145 -1697.540484 -1707.054776 -1716.537692 -1582.245746
105555  gdb_105556                CCC1(COC1=O)C#C       1.95112    1.541450    1.283450   3.6838   73.94 -0.2639 -0.0019  0.2621  1105.2020  0.133968 -421.819376 -421.810264 -421.809320 -421.853284  33.129 -1732.320171 -1741.712098 -1751.195014 -1617.457786
105556  gdb_105557                CCC1(COC1=O)C#N       1.98085    1.543030    1.288140   4.3848   68.91 -0.2938 -0.0228  0.2710  1081.4138  0.123642 -437.923767 -437.914996 -437.914052 -437.957517  31.083 -1649.222291 -1657.939019 -1666.828939 -1540.638134
105557  gdb_105558                CCC1(NCC1=O)C#C       2.03900    1.421430    1.219800   2.2421   79.24 -0.2412 -0.0328  0.2083  1158.3234  0.144981 -401.909467 -401.899926 -401.898982 -401.943945  34.853 -1776.582145 -1786.593424 -1796.669336 -1655.339877
105558  gdb_105559                CCC1(NCC1=O)C#N       2.07804    1.412580    1.228450   3.3277   74.01 -0.2663 -0.0527  0.2136  1135.3208  0.134635 -418.014787 -418.005602 -418.004657 -418.049066  32.811 -1694.067222 -1703.412714 -1712.895002 -1579.077453
105559  gdb_105560                CCC1(OCC1=O)C#C       2.04970    1.460840    1.215900   0.9195   75.71 -0.2519 -0.0387  0.2132  1137.4519  0.132133 -421.788344 -421.778912 -421.777968 -421.822815  33.967 -1712.847311 -1722.038436 -1731.521352 -1598.338214
105560  gdb_105561                CCC1(OCC1=O)C#N       2.09018    1.448210    1.225390   3.7248   70.48 -0.2801 -0.0596  0.2205  1114.7563  0.121747 -437.892186 -437.883094 -437.882149 -437.926493  31.962 -1629.404930 -1637.920227 -1646.809519 -1521.170295
105561  gdb_105562                CNC1(CCC1=O)C#C       1.96418    1.506290    1.332380   2.6907   79.09 -0.2307 -0.0268  0.2039  1113.2395  0.145143 -401.905295 -401.895759 -401.894815 -401.939638  34.951 -1773.964178 -1783.978594 -1794.054506 -1652.637195
105562  gdb_105563                CNC1(CCC1=O)C#N       1.98229    1.512270    1.337840   4.3830   73.76 -0.2494 -0.0461  0.2033  1089.3952  0.134806 -418.011730 -418.002519 -418.001575 -418.045943  32.933 -1692.148927 -1701.478103 -1710.961019 -1577.117742
105563  gdb_105564                CNC1(CNC1=N)C#N       1.97600    1.584660    1.319830   4.9854   75.18 -0.2462  0.0036  0.2498  1080.2113  0.136336 -414.173795 -414.164654 -414.163710 -414.207602  33.097 -1632.971063 -1642.343538 -1651.826454 -1517.324920
105564  gdb_105565                CNC1(CNC1=O)C#C       1.95992    1.576690    1.320660   3.4351   75.71 -0.2341  0.0140  0.2482  1086.1243  0.134783 -417.974360 -417.965026 -417.964082 -418.008337  33.996 -1668.698916 -1677.950908 -1687.433824 -1553.519639
105565  gdb_105566                CNC1(COC1=N)C#C       1.99061    1.555980    1.313950   2.5180   75.68 -0.2411  0.0066  0.2477  1089.5318  0.134705 -417.948462 -417.939332 -417.938388 -417.982262  33.479 -1652.447688 -1661.827692 -1671.310608 -1537.157342
105566  gdb_105567                CNC1(COC1=N)C#N       2.01280    1.562040    1.320800   3.4446   70.62 -0.2606 -0.0135  0.2471  1065.2057  0.124187 -434.053746 -434.044900 -434.043956 -434.087476  31.568 -1569.910174 -1578.579211 -1587.469131 -1460.953276
105567  gdb_105568                CNC1(COC1=O)C#C       1.99723    1.570150    1.316160   4.1787   70.83 -0.2484 -0.0089  0.2395  1070.2293  0.122700 -437.852756 -437.843735 -437.842791 -437.886592  32.457 -1604.662250 -1613.222100 -1622.112020 -1496.132058
105568  gdb_105569                CNC1(COC1=O)C#N       2.02266    1.574360    1.319690   4.0637   65.85 -0.2679 -0.0300  0.2379  1046.9323  0.112197 -453.956671 -453.947951 -453.947007 -453.990385  30.547 -1521.265676 -1529.125226 -1537.422150 -1419.036302
105569  gdb_105570                COC1(CCC1=O)C#C       1.95718    1.604600    1.311460   1.8944   75.57 -0.2303 -0.0368  0.1935  1088.5028  0.132360 -421.781438 -421.772016 -421.771072 -421.815794  34.030 -1708.513734 -1717.711134 -1727.194050 -1593.932473
105570  gdb_105571                COC1(CCC1=O)C#N       1.98490    1.609370    1.313540   3.0091   70.37 -0.2527 -0.0572  0.1955  1065.3919  0.121895 -437.886294 -437.877163 -437.876219 -437.920603  32.081 -1625.707647 -1634.198471 -1643.088391 -1517.474267
105571  gdb_105572                COC1(CNC1=N)C#C       1.99550    1.584840    1.337510   2.1630   76.83 -0.2384  0.0118  0.2502  1079.1487  0.133913 -417.943799 -417.934454 -417.933510 -417.977715  34.175 -1649.521613 -1658.766703 -1668.249619 -1534.304058
105572  gdb_105573                COC1(CNC1=N)C#N       2.01786    1.592360    1.345660   4.7527   71.66 -0.2555 -0.0078  0.2477  1054.5223  0.123489 -434.049192 -434.040151 -434.039206 -434.082990  32.237 -1567.052498 -1575.599170 -1584.488463 -1458.138271
105573  gdb_105574                COC1(CNC1=O)C#C       2.00301    1.572520    1.346380   2.5140   72.18 -0.2372  0.0040  0.2413  1062.2184  0.121863 -437.850529 -437.841243 -437.840299 -437.884636  33.168 -1603.264787 -1611.658348 -1620.548268 -1494.904651
105574  gdb_105575                COC1(COC1=N)C#C       2.03337    1.561450    1.338090   1.4577   72.17 -0.2616 -0.0042  0.2573  1064.4694  0.121829 -437.825160 -437.816109 -437.815164 -437.859012  32.622 -1587.345511 -1595.886536 -1604.775829 -1478.825360
105575  gdb_105576                COC1(COC1=N)C#N       2.05728    1.566630    1.345830   2.9423   67.14 -0.2827 -0.0255  0.2572  1040.3049  0.111312 -453.928737 -453.919989 -453.919045 -453.962454  30.730 -1503.736840 -1511.578820 -1519.875744 -1401.509349
105576  gdb_105577                COC1(COC1=O)C#C       2.04246    1.567410    1.338810   3.1679   67.40 -0.2590 -0.0194  0.2396  1046.8525  0.109841 -457.728622 -457.719692 -457.718748 -457.762481  31.596 -1539.037986 -1546.766387 -1555.063311 -1437.259791
105577  gdb_105578                COC1(COC1=O)C#N       2.06853    1.570500    1.343380   3.1001   62.44 -0.2826 -0.0417  0.2409  1023.8734  0.099316 -473.830750 -473.822127 -473.821183 -473.864459  29.712 -1454.520054 -1461.551920 -1469.255848 -1359.025107
105578  gdb_105579        [NH3+]CC1(C[N-]C1=O)C#N       2.20833    0.917700    0.722830   5.9218   74.94 -0.2812 -0.0524  0.2288  1550.1989  0.120040 -434.097035 -434.085107 -434.084163 -434.137322  37.750 -1597.074411 -1603.809465 -1612.699385 -1492.232090
105579  gdb_105580                NCC1(COC1=N)C#N       1.97424    1.587560    1.301880   5.0014   70.36 -0.2526 -0.0061  0.2466  1064.4268  0.124925 -434.061215 -434.052489 -434.051545 -434.094738  31.526 -1574.597039 -1583.341376 -1592.231296 -1465.510246
105580  gdb_105581                NCC1(COC1=O)C#N       1.98331    1.590350    1.302500   5.0760   65.64 -0.2628 -0.0233  0.2394  1047.9704  0.112884 -453.964139 -453.955505 -453.954560 -453.997703  30.565 -1525.951913 -1533.865429 -1542.161726 -1423.628413
105581  gdb_105582                OCC1(CCC1=O)C#C       1.88587    1.654050    1.280100   3.2414   75.11 -0.2440 -0.0391  0.2049  1087.1141  0.133376 -421.792588 -421.783422 -421.782478 -421.826637  33.805 -1715.510460 -1724.868501 -1734.351417 -1600.736553
105582  gdb_105583                OCC1(CCC1=O)C#N       1.97065    1.562330    1.282930   3.1139   69.89 -0.2690 -0.0530  0.2160  1069.0985  0.123027 -437.899697 -437.890807 -437.889862 -437.933694  31.916 -1634.118150 -1642.760204 -1651.649496 -1525.688987
105583  gdb_105584                OCC1(CNC1=O)C#C       1.92895    1.637740    1.308310   4.2092   71.79 -0.2501  0.0123  0.2623  1058.9825  0.123047 -437.862296 -437.853357 -437.852413 -437.895872  32.846 -1610.648686 -1619.259992 -1628.149912 -1501.955342
105584  gdb_105585                OCC1(COC1=N)C#C       1.95308    1.625150    1.299350   2.5853   71.88 -0.2629  0.0056  0.2685  1061.1419  0.123000 -437.837323 -437.828587 -437.827643 -437.870742  32.300 -1594.977903 -1603.716594 -1612.606514 -1486.186041
105585  gdb_105586                OCC1(COC1=N)C#N       1.97290    1.636490    1.306700   4.7347   66.86 -0.2886 -0.0147  0.2739  1036.1410  0.112607 -453.942061 -453.933666 -453.932722 -453.975322  30.270 -1512.097770 -1520.161260 -1528.458184 -1409.584134
105586  gdb_105587                OCC1(COC1=O)C#C       1.96858    1.610270    1.302310   3.2258   67.04 -0.2674 -0.0109  0.2565  1046.6401  0.110834 -457.739975 -457.731268 -457.730324 -457.773527  31.476 -1546.162096 -1554.030431 -1562.327355 -1444.191256
105587  gdb_105588                OCC1(COC1=O)C#N       1.99186    1.616520    1.306190   4.4393   62.14 -0.2992 -0.0317  0.2675  1023.2785  0.100409 -473.843460 -473.835084 -473.834140 -473.876881  29.466 -1462.495693 -1469.682554 -1477.386482 -1366.820024
105588  gdb_105589                OCC1(NCC1=O)C#C       1.97773    1.506520    1.220410   2.6592   72.36 -0.2465 -0.0401  0.2063  1103.0249  0.122032 -437.830469 -437.821360 -437.820416 -437.864734  33.031 -1590.676957 -1599.181586 -1608.071506 -1482.415966
105589  gdb_105590                OCC1(NCC1=O)C#N       2.02096    1.486110    1.231860   4.3667   67.16 -0.2710 -0.0602  0.2108  1080.6662  0.111636 -453.934575 -453.925793 -453.924849 -453.968689  31.043 -1507.400237 -1515.220882 -1523.517806 -1405.421867
105590  gdb_105591                OCC1(OCC1=O)C#C       2.03117    1.522030    1.219440   1.5138   68.80 -0.2552 -0.0465  0.2087  1083.0774  0.109050 -457.707989 -457.698979 -457.698035 -457.742091  32.312 -1526.090593 -1533.768793 -1542.065717 -1424.464883
105591  gdb_105592                OCC1(OCC1=O)C#N       2.07988    1.497630    1.230360   4.5827   63.60 -0.2821 -0.0674  0.2146  1061.4961  0.098645 -473.810685 -473.802009 -473.801065 -473.844614  30.329 -1441.929086 -1448.927694 -1456.631622 -1346.572191
105592  gdb_105593                CCC1(CCC1=O)C=O       1.87238    1.606690    1.207510   2.1641   76.98 -0.2451 -0.0505  0.1946  1148.7966  0.156573 -423.049282 -423.039671 -423.038727 -423.084544  34.295 -1876.245635 -1887.101541 -1897.770449 -1748.861935
105593  gdb_105594                CCC1(CNC1=O)C=O       1.76595    1.687560    1.229060   3.0586   73.27 -0.2493 -0.0364  0.2129  1125.0914  0.146110 -439.118197 -439.108700 -439.107756 -439.153079  33.507 -1770.886246 -1780.924508 -1791.000420 -1649.641467
105594  gdb_105595                CCC1(COC1=N)C=O       1.77796    1.681810    1.214900   2.1886   73.38 -0.2612 -0.0413  0.2199  1130.0128  0.146111 -439.093246 -439.084004 -439.083060 -439.127828  32.934 -1755.229269 -1765.427546 -1775.503458 -1633.796238
105595  gdb_105596                CCC1(COC1=O)C=O       1.76293    1.715930    1.217400   3.3839   68.64 -0.2673 -0.0516  0.2157  1110.7044  0.134161 -458.996891 -458.987784 -458.986840 -459.031439  31.901 -1707.036578 -1716.431015 -1725.913931 -1592.319775
105596  gdb_105597                CCC1(NCC1=O)C=O       2.01891    1.460680    1.220380   1.1076   73.96 -0.2513 -0.0574  0.1939  1141.0931  0.145349 -439.092149 -439.082792 -439.081847 -439.126695  33.384 -1754.540892 -1764.667005 -1774.742289 -1633.085270
105597  gdb_105598                CCC1(OCC1=O)C=O       2.10873    1.457950    1.199030   2.7164   70.55 -0.2567 -0.0631  0.1936  1126.1575  0.132187 -458.968082 -458.958714 -458.957770 -459.002779  32.827 -1688.958671 -1698.189329 -1707.672245 -1574.335367
105598  gdb_105599                CNC1(CCC1=O)C=O       2.11766    1.537510    1.220640   2.7947   73.71 -0.2260 -0.0495  0.1764  1111.3091  0.145111 -439.082810 -439.073303 -439.072359 -439.117670  33.771 -1748.680585 -1758.712572 -1768.788484 -1627.422001
105599  gdb_105600                CNC1(CNC1=O)C=O       2.14513    1.525050    1.258090   3.7353   70.26 -0.2306 -0.0386  0.1920  1081.1521  0.134867 -455.153667 -455.144355 -455.143411 -455.188151  32.774 -1644.539819 -1653.804990 -1663.287906 -1529.422666
105600  gdb_105601                CNC1(COC1=N)C=O       2.18631    1.499000    1.251510   1.9844   70.13 -0.2349 -0.0435  0.1915  1085.5846  0.134690 -455.127807 -455.118639 -455.117695 -455.162184  32.359 -1628.312436 -1637.667968 -1647.150884 -1513.128139
105601  gdb_105602                CNC1(COC1=O)C=O       2.17844    1.522350    1.257350   2.6709   65.47 -0.2443 -0.0542  0.1901  1064.3101  0.122725 -475.031244 -475.022215 -475.021271 -475.065736  31.304 -1579.989223 -1588.543426 -1597.433346 -1471.614654
105602  gdb_105603                COC1(CCC1=O)C=O       2.19699    1.508260    1.247500   2.7394   70.67 -0.2327 -0.0537  0.1790  1088.8443  0.132415 -458.958297 -458.948984 -458.948039 -458.992686  32.909 -1682.818496 -1692.083666 -1701.565955 -1568.001919
105603  gdb_105604                COC1(CNC1=N)C=O       2.21945    1.499120    1.281450   4.1738   71.55 -0.2377 -0.0322  0.2055  1076.9792  0.134093 -455.122443 -455.113209 -455.112265 -455.156519  32.944 -1624.946478 -1634.260594 -1643.743510 -1509.573301
105604  gdb_105605                COC1(CNC1=O)C=O       2.23095    1.486720    1.289300   3.6571   67.13 -0.2387 -0.0405  0.1981  1059.7696  0.122020 -475.028370 -475.019208 -475.018263 -475.062584  31.955 -1578.185763 -1586.656506 -1595.545799 -1469.636746
105605  gdb_105606                COC1(COC1=N)C=O       2.26853    1.470340    1.284970   1.9734   66.90 -0.2505 -0.0449  0.2056  1062.4017  0.121852 -475.002779 -474.993767 -474.992822 -475.036903  31.534 -1562.127180 -1570.692050 -1579.581343 -1453.521687
105606  gdb_105607                COC1(COC1=O)C=O       2.28151    1.474990    1.284350   2.0510   62.28 -0.2559 -0.0564  0.1995  1044.7791  0.109840 -494.905408 -494.896519 -494.895575 -494.939516  30.538 -1513.296939 -1521.050441 -1529.347365 -1411.418971
105607  gdb_105608                OCC1(CCC1=O)C=O       2.22390    1.390140    1.326730   4.6204   70.63 -0.2504 -0.0575  0.1930  1081.9172  0.133440 -458.972078 -458.963000 -458.962056 -459.006539  32.446 -1691.466197 -1700.878832 -1710.361748 -1576.694801
105608  gdb_105609                OCC1(CNC1=O)C=O       1.77194    1.676890    1.244470   3.4967   66.62 -0.2526 -0.0427  0.2100  1082.0671  0.122258 -475.035808 -475.026368 -475.025424 -475.070850  32.437 -1582.853174 -1591.149471 -1600.039391 -1474.823735
105609  gdb_105610                OCC1(COC1=N)C=O       2.11100    1.423630    1.214610   2.7015   66.52 -0.2657 -0.0406  0.2251  1098.7688  0.122534 -475.014845 -475.005829 -475.004885 -475.049222  31.669 -1569.698703 -1578.261064 -1587.150984 -1461.251970
105610  gdb_105611                OCC1(COC1=O)C=O       1.80887    1.680270    1.229330   4.1532   62.06 -0.2703 -0.0567  0.2136  1066.9488  0.110447 -494.914276 -494.905283 -494.904338 -494.948868  30.758 -1518.861689 -1526.549929 -1534.846226 -1417.287435
105611  gdb_105612                OCC1(NCC1=O)C=O       1.93139    1.717580    1.241920   1.3976   66.75 -0.2557 -0.0628  0.1929  1055.6772  0.122760 -475.014620 -475.005896 -475.004952 -475.048234  31.451 -1569.557514 -1578.303107 -1587.193027 -1460.631992
105612  gdb_105613                OCC1(OCC1=O)C=O       2.38070    1.342830    1.222140   2.2943   63.60 -0.2653 -0.0747  0.1906  1080.6496  0.109131 -494.887499 -494.878610 -494.877666 -494.921722  31.122 -1502.058881 -1509.812382 -1518.109306 -1400.253076
105613  gdb_105614                 CC1CCC1(CO)C#C       1.98956    1.338010    1.194300   1.5050   84.74 -0.2548  0.0417  0.2965  1222.6318  0.180822 -387.046925 -387.037088 -387.036143 -387.081123  37.467 -2011.099829 -2023.591651 -2035.445923 -1869.933522
105614  gdb_105615                 CC1CCC1(CO)C#N       1.99227    1.344450    1.201810   3.4177   79.20 -0.2789  0.0242  0.3031  1198.8339  0.170527 -403.155104 -403.145553 -403.144609 -403.189258  35.449 -1930.378954 -1942.161063 -1953.422967 -1795.562410
105615  gdb_105616                 CC1CNC1(CN)C#N       2.00859    1.457820    1.166790   4.2280   79.44 -0.2415  0.0278  0.2693  1188.9570  0.171863 -399.312894 -399.303234 -399.302290 -399.347348  35.554 -1868.518489 -1880.231572 -1891.493476 -1733.530008
105616  gdb_105617                 CC1CNC1(CO)C#N       1.98072    1.453880    1.180630   4.4339   75.82 -0.2564  0.0155  0.2719  1168.3561  0.159433 -419.192745 -419.183319 -419.182375 -419.227315  34.432 -1805.394849 -1816.366216 -1827.035124 -1677.216723
105617  gdb_105618                 CC1COC1(CN)C#N       2.01223    1.406540    1.218940   5.4542   75.85 -0.2468  0.0094  0.2562  1171.3936  0.158751 -419.192451 -419.182782 -419.181838 -419.227164  34.870 -1805.210361 -1816.029244 -1826.698152 -1677.121969
105618  gdb_105619                 CC1COC1(CO)C#C       1.97960    1.424160    1.215200   2.8117   77.50 -0.2523  0.0181  0.2704  1171.7283  0.156841 -422.966597 -422.956947 -422.956003 -423.000972  35.708 -1824.360053 -1835.191486 -1845.860394 -1696.419753
105619  gdb_105620                 CC1COC1(CO)C#N       2.01067    1.418540    1.222470   5.3511   72.13 -0.2735 -0.0011  0.2724  1148.2422  0.146458 -439.072447 -439.063093 -439.062149 -439.106837  33.723 -1742.177710 -1752.305705 -1762.381617 -1620.624196
105620  gdb_105621                 CC1NCC1(CO)C#N       2.04387    1.351700    1.200810   2.8954   76.00 -0.2465  0.0205  0.2670  1174.9165  0.159152 -419.195316 -419.185874 -419.184930 -419.229419  34.687 -1807.008174 -1817.969502 -1828.638410 -1678.537002
105621  gdb_105622                 CC1OCC1(CO)C#C       2.08569    1.341260    1.180310   2.1047   77.46 -0.2507  0.0317  0.2824  1184.1713  0.156851 -422.968573 -422.958912 -422.957967 -423.002867  35.778 -1825.600011 -1836.424541 -1847.092822 -1697.608883
105622  gdb_105623                 CC1OCC1(CO)C#N       2.09185    1.347020    1.186900   2.2228   72.19 -0.2678  0.0131  0.2809  1160.6019  0.146490 -439.074967 -439.065606 -439.064662 -439.109188  33.785 -1743.759032 -1753.882635 -1763.958547 -1622.099470
105623  gdb_105624                 CCC1(CCC1C)C#C       1.91261    1.339280    1.181970   0.6626   91.84 -0.2503  0.0517  0.3020  1277.6659  0.203760 -351.123226 -351.112972 -351.112027 -351.157750  39.169 -2195.312626 -2209.320510 -2222.360774 -2041.235949
105624  gdb_105625                 CCC1(CCC1C)C#N       1.93992    1.336120    1.191080   4.0687   86.29 -0.2951  0.0331  0.3282  1252.3236  0.193828 -367.232655 -367.222811 -367.221867 -367.266951  36.908 -2115.376137 -2128.752119 -2141.200015 -1967.533762
105625  gdb_105626                 CCC1(CCC1O)C#C       1.94264    1.353400    1.186690   1.6731   84.63 -0.2431  0.0493  0.2924  1228.9594  0.180491 -387.049609 -387.039688 -387.038744 -387.083878  37.782 -2012.784063 -2025.223174 -2037.078074 -1871.662309
105626  gdb_105627                 CCC1(CCC1O)C#N       1.97087    1.356980    1.195290   2.8924   79.34 -0.2731  0.0295  0.3026  1202.5094  0.170277 -403.159522 -403.149941 -403.148997 -403.193701  35.628 -1933.151289 -1944.914572 -1956.176476 -1798.350433
105627  gdb_105628                 CCC1(CCN1C)C#N       1.89712    1.464600    1.358770   3.2096   83.04 -0.2331  0.0246  0.2576  1164.0208  0.181690 -383.268492 -383.258633 -383.257689 -383.303006  36.144 -1989.260006 -2001.737395 -2013.592295 -1847.931801
105628  gdb_105629                 CCC1(COC1C)C#C       2.00395    1.344940    1.165350   1.3285   84.49 -0.2481  0.0420  0.2901  1239.3748  0.179892 -387.045765 -387.035713 -387.034769 -387.080385  37.400 -2010.371919 -2022.728826 -2034.583726 -1869.470420
105629  gdb_105630                 CCC1(COC1C)C#N       2.03311    1.343340    1.173350   3.0508   79.20 -0.2655  0.0220  0.2876  1214.0124  0.169701 -403.153485 -403.143786 -403.142842 -403.187964  35.272 -1929.363017 -1941.052254 -1952.314158 -1794.750414
105630  gdb_105631                 CCC1(NCC1C)C#N       2.03658    1.433310    1.145200   3.1318   82.93 -0.2478  0.0245  0.2723  1221.1784  0.182421 -383.272713 -383.262952 -383.262007 -383.307123  36.167 -1991.908721 -2004.447606 -2016.301879 -1850.515256
105631  gdb_105632                 CCC1(NCC1N)C#N       2.02711    1.454040    1.155470   3.7872   79.66 -0.2488  0.0242  0.2730  1193.1774  0.171470 -399.316791 -399.307080 -399.306136 -399.351323  35.811 -1870.963892 -1882.644972 -1893.906876 -1736.024356
105632  gdb_105633                 CCC1(NCC1O)C#N       2.03264    1.472110    1.151490   3.1551   75.98 -0.2571  0.0180  0.2751  1170.8492  0.158896 -419.197595 -419.188123 -419.187179 -419.231961  34.803 -1808.438267 -1819.380769 -1830.049677 -1680.132130
105633  gdb_105634                 CCC1(OCC1C)C#C       1.98154    1.382710    1.196080   1.8775   84.65 -0.2486  0.0264  0.2750  1229.1518  0.179620 -387.045463 -387.035290 -387.034346 -387.080558  37.522 -2010.182411 -2022.463390 -2034.318290 -1869.578979
105634  gdb_105635                 CCC1(OCC1C)C#N       2.01963    1.385600    1.196380   4.3908   79.22 -0.2723  0.0082  0.2805  1205.1055  0.169472 -403.152374 -403.142558 -403.141613 -403.187510  35.397 -1928.665854 -1940.281673 -1951.542950 -1794.465524
105635  gdb_105636                 CCC1(OCC1N)C#N       2.01146    1.398850    1.212240   5.1704   75.99 -0.2569  0.0084  0.2653  1176.3093  0.158392 -419.196944 -419.187186 -419.186242 -419.231788  35.192 -1808.029759 -1818.792793 -1829.461701 -1680.023571
105636  gdb_105637                 CCC1(OCC1O)C#C       1.99978    1.416850    1.198270   2.2804   77.73 -0.2488  0.0232  0.2720  1178.2717  0.156140 -422.970960 -422.961096 -422.960151 -423.005823  36.198 -1827.097875 -1837.795021 -1848.463301 -1699.463799
105637  gdb_105638                 CCC1(OCC1O)C#N       2.02234    1.421690    1.202820   3.6108   72.49 -0.2743  0.0042  0.2786  1153.9660  0.145856 -439.077509 -439.067988 -439.067044 -439.112230  34.133 -1745.354160 -1755.377361 -1765.453273 -1624.008352
105638  gdb_105639                 CN1CCC1(CN)C#N       1.85959    1.525980    1.382940   4.2695   79.59 -0.2306  0.0290  0.2597  1128.6103  0.170998 -399.309563 -399.299739 -399.298795 -399.344137  35.656 -1866.428257 -1878.038428 -1889.300332 -1731.515077
105639  gdb_105640                 CN1CCC1(CO)C#N       1.82167    1.568500    1.392710   4.3413   75.90 -0.2418  0.0175  0.2592  1103.4673  0.158753 -419.189031 -419.179556 -419.178612 -419.223449  34.417 -1803.064280 -1814.004900 -1824.673808 -1674.790773
105640  gdb_105641                 CNC1(CCC1C)C#N       1.97051    1.370410    1.231560   4.4209   83.30 -0.2368  0.0307  0.2676  1212.4915  0.182048 -383.266480 -383.256612 -383.255668 -383.300944  36.489 -1987.997458 -2000.469199 -2012.324099 -1846.637878
105641  gdb_105642                 CNC1(CCC1N)C#N       1.99979    1.376410    1.231030   3.7481   80.29 -0.2398  0.0287  0.2685  1185.3466  0.171498 -399.312756 -399.303052 -399.302108 -399.347061  35.937 -1868.431893 -1880.117365 -1891.379269 -1733.349913
105642  gdb_105643                 CNC1(CCC1O)C#N       2.03622    1.548090    1.168900   4.5901   75.88 -0.2301  0.0257  0.2558  1148.4636  0.158334 -419.191448 -419.181768 -419.180824 -419.225804  35.309 -1804.580970 -1815.392950 -1826.061858 -1676.268557
105643  gdb_105644                 CNC1(CNC1C)C#N       2.02602    1.380010    1.230230   3.6502   80.10 -0.2368  0.0267  0.2635  1187.4902  0.170936 -399.307616 -399.297926 -399.296982 -399.341903  35.543 -1865.206497 -1876.900754 -1888.162658 -1730.113222
105644  gdb_105645                 CNC1(COC1C)C#N       2.07543    1.377620    1.209060   3.2360   76.21 -0.2476  0.0193  0.2669  1174.5549  0.158101 -419.187277 -419.177584 -419.176639 -419.221958  34.757 -1801.963630 -1812.767452 -1823.435732 -1673.855157
105645  gdb_105646                 COC1(CCC1C)C#C       1.99670    1.396990    1.260210   0.8219   85.32 -0.2507  0.0404  0.2911  1200.6964  0.179607 -387.039215 -387.029134 -387.028190 -387.073778  37.581 -2006.261735 -2018.600444 -2030.455344 -1865.324468
105646  gdb_105647                 COC1(CCC1C)C#N       2.01541    1.396970    1.268750   3.3886   79.95 -0.2748  0.0225  0.2973  1176.2952  0.169369 -403.146778 -403.137027 -403.136082 -403.181219  35.534 -1925.154314 -1936.810921 -1948.072198 -1790.517865
105647  gdb_105648                 COC1(CCC1N)C#N       2.02905    1.421700    1.283550   4.4388   76.54 -0.2397  0.0220  0.2617  1144.1017  0.158630 -419.190547 -419.180985 -419.180041 -419.224679  35.104 -1804.015584 -1814.901610 -1825.570518 -1675.562609
105648  gdb_105649                 COC1(CCC1O)C#C       2.03717    1.422260    1.276370   2.3303   78.09 -0.2497  0.0313  0.2810  1146.2225  0.156517 -422.967025 -422.957405 -422.956460 -423.001138  36.009 -1824.628627 -1835.478885 -1846.147166 -1696.523920
105649  gdb_105650                 COC1(CCC1O)C#N       2.05247    1.423680    1.283410   4.0058   72.83 -0.2725  0.0127  0.2853  1122.5506  0.146257 -439.073326 -439.064044 -439.063100 -439.107274  33.969 -1742.729290 -1752.902466 -1762.978378 -1620.898418
105650  gdb_105651                 COC1(CNC1C)C#N       2.07051    1.400830    1.257020   2.5191   76.67 -0.2409  0.0177  0.2586  1156.7090  0.157977 -419.184929 -419.175288 -419.174344 -419.219329  34.764 -1800.490238 -1811.326691 -1821.995599 -1672.205436
105651  gdb_105652                 COC1(COC1C)C#C       2.10201    1.414350    1.221140   1.9179   77.99 -0.2512  0.0280  0.2792  1165.6552  0.155679 -422.960085 -422.950202 -422.949257 -422.994876  35.808 -1820.273715 -1830.958938 -1841.627218 -1692.594458
105652  gdb_105653                 COC1(COC1C)C#N       2.12693    1.413820    1.228580   2.5197   72.85 -0.2691  0.0086  0.2777  1141.2643  0.145307 -439.065804 -439.056234 -439.055290 -439.100469  33.835 -1738.009167 -1748.001621 -1758.077533 -1616.628219
105653  gdb_105654                 NC1CNC1(CO)C#N       1.95624    1.429680    1.223710   5.7367   72.63 -0.2536  0.0116  0.2652  1141.4190  0.148368 -435.237357 -435.227981 -435.227037 -435.271967  34.149 -1684.785109 -1694.898671 -1704.974583 -1563.009457
105654  gdb_105655                 NC1COC1(CO)C#N       2.00478    1.440560    1.232630   6.2409   68.88 -0.2608 -0.0001  0.2607  1119.6079  0.135485 -455.116793 -455.107527 -455.106583 -455.151007  33.456 -1621.401052 -1630.695088 -1640.178004 -1506.114471
105655  gdb_105656                 NCC1(NCC1N)C#N       2.00100    1.474440    1.178220   4.7993   76.10 -0.2369  0.0273  0.2642  1161.6124  0.160846 -415.357141 -415.347495 -415.346551 -415.391808  35.245 -1747.679708 -1758.512396 -1769.181304 -1619.202261
105656  gdb_105657                 NCC1(NCC1O)C#N       2.00780    1.497070    1.171320   4.2059   72.40 -0.2448  0.0211  0.2660  1139.2637  0.148254 -435.237650 -435.228246 -435.227301 -435.272058  34.258 -1684.968969 -1695.064961 -1705.140246 -1563.066561
105657  gdb_105658                 NCC1(OCC1N)C#N       2.00973    1.425470    1.229990   6.1995   72.61 -0.2445  0.0104  0.2549  1142.6702  0.147815 -435.236979 -435.227419 -435.226474 -435.271440  34.579 -1684.547911 -1694.546011 -1704.621296 -1562.678760
105658  gdb_105659                 NCC1(OCC1O)C#N       2.02889    1.437860    1.224270   4.5408   68.96 -0.2455  0.0049  0.2504  1120.6642  0.135292 -455.117411 -455.108073 -455.107129 -455.151697  33.548 -1621.788853 -1631.037708 -1640.520624 -1506.547453
105659  gdb_105660                 OCC1(CCC1O)C#C       2.01954    1.349340    1.197160   0.7365   77.56 -0.2493  0.0394  0.2887  1175.6456  0.157334 -422.972500 -422.962918 -422.961973 -423.006570  36.220 -1828.064239 -1838.938342 -1849.606623 -1699.932549
105660  gdb_105661                 OCC1(CCC1O)C#N       2.02006    1.357860    1.204240   3.7845   72.13 -0.2734  0.0216  0.2950  1151.8878  0.146970 -439.080031 -439.070741 -439.069797 -439.114055  34.208 -1746.936738 -1757.104894 -1767.180806 -1625.153556
105661  gdb_105662                 OCC1(NCC1O)C#C       1.94498    1.437730    1.210510   2.2377   74.37 -0.2407  0.0241  0.2648  1144.8456  0.146229 -439.011077 -439.001703 -439.000759 -439.045264  35.045 -1703.667482 -1713.782927 -1723.858839 -1581.986585
105662  gdb_105663                 OCC1(NCC1O)C#N       1.96517    1.500880    1.185040   4.4171   68.93 -0.2621  0.0091  0.2712  1118.8038  0.135766 -455.117071 -455.107883 -455.106939 -455.151713  33.179 -1621.575500 -1630.918481 -1640.401397 -1506.557493
105663  gdb_105664                 OCC1(OCC1O)C#C       1.99954    1.454440    1.220470   2.9634   70.60 -0.2492  0.0136  0.2628  1121.2029  0.133260 -458.891786 -458.882411 -458.881466 -458.926015  34.449 -1641.082245 -1650.308509 -1659.790798 -1526.165266
105664  gdb_105665                 OCC1(OCC1O)C#N       2.02376    1.453090    1.227150   4.5450   65.39 -0.2711 -0.0056  0.2655  1097.6570  0.122889 -474.997203 -474.988152 -474.987208 -475.031294  32.443 -1558.628190 -1567.168587 -1576.058507 -1450.001989
105665  gdb_105666                 CC1CCC1(CO)C=O       1.76199    1.457460    1.194900   2.9218   78.53 -0.2407 -0.0228  0.2178  1213.0701  0.180520 -424.222354 -424.212323 -424.211379 -424.257469  36.547 -1984.507253 -1996.876710 -2008.731610 -1843.660348
105666  gdb_105667                 CC1COC1(CO)C=O       1.82448    1.517470    1.223070   2.8511   71.28 -0.2416 -0.0321  0.2095  1158.0933  0.156817 -460.146585 -460.136846 -460.135902 -460.181985  34.591 -1800.628290 -1811.403247 -1822.072155 -1673.075163
105667  gdb_105668                 CC1OCC1(CO)C=O       1.98068    1.420230    1.141440   2.4039   71.66 -0.2537 -0.0305  0.2232  1181.1241  0.156458 -460.143541 -460.133667 -460.132723 -460.178976  34.835 -1798.718153 -1809.408396 -1820.077304 -1671.186989
105668  gdb_105669                 CCC1(CCC1C)C=O       1.75852    1.425480    1.189570   2.5536   85.87 -0.2418 -0.0187  0.2231  1266.6821  0.203894 -388.299298 -388.289038 -388.288094 -388.334641  37.810 -2169.123538 -2183.127029 -2196.167921 -2015.304767
105669  gdb_105670                 CCC1(CCC1O)C=O       1.80808    1.451470    1.207820   1.6976   78.66 -0.2449 -0.0250  0.2199  1209.0577  0.180400 -424.226736 -424.216755 -424.215811 -424.261874  36.519 -1987.256997 -1999.657830 -2011.512730 -1846.424525
105670  gdb_105671                 CCC1(COC1C)C=O       1.85470    1.413240    1.176720   2.7334   78.63 -0.2499 -0.0302  0.2197  1229.3259  0.179741 -424.220885 -424.210663 -424.209719 -424.257329  36.167 -1983.585442 -1995.835045 -2007.689945 -1843.572496
105671  gdb_105672                 CCC1(NCC1O)C=O       1.84756    1.461800    1.208580   0.5363   75.63 -0.2275 -0.0325  0.1950  1187.4873  0.168649 -440.265689 -440.255659 -440.254714 -440.301647  35.946 -1863.096184 -1874.577088 -1885.838365 -1729.155643
105672  gdb_105673                 CCC1(OCC1C)C=O       2.02104    1.345370    1.217290   2.7464   78.81 -0.2425 -0.0307  0.2118  1215.4406  0.179752 -424.225441 -424.215323 -424.214379 -424.260808  36.322 -1986.444373 -1998.759237 -2010.614137 -1845.755600
105673  gdb_105674                 CCC1(OCC1O)C=O       1.95337    1.467160    1.293320   1.0689   71.54 -0.2445 -0.0312  0.2133  1128.7140  0.156309 -460.149365 -460.139577 -460.138633 -460.184307  35.046 -1802.372765 -1813.116974 -1823.785883 -1674.532239
105674  gdb_105675                 CN1CCC1(CO)C=O       2.09018    1.381950    1.248500   2.0819   75.69 -0.2161 -0.0311  0.1850  1161.0791  0.168580 -440.257503 -440.247581 -440.246637 -440.292519  35.656 -1857.959395 -1869.508071 -1880.769975 -1723.427741
105675  gdb_105676                 CNC1(COC1C)C=O       1.93848    1.522160    1.152110   3.2472   75.77 -0.2370 -0.0317  0.2053  1187.7857  0.168572 -440.260322 -440.250366 -440.249421 -440.295701  35.494 -1859.728343 -1871.255683 -1882.516960 -1725.424474
105676  gdb_105677                 COC1(CCC1C)C=O       1.88809    1.642680    1.166340   1.8401   79.17 -0.2392 -0.0282  0.2109  1182.3209  0.179723 -424.218465 -424.208480 -424.207536 -424.253235  36.307 -1982.066870 -1994.465193 -2006.320093 -1841.003474
105677  gdb_105678                 COC1(CCC1O)C=O       1.83288    1.542930    1.255190   3.0093   72.53 -0.2419 -0.0360  0.2059  1140.7602  0.156508 -460.145713 -460.136114 -460.135169 -460.180271  34.837 -1800.081103 -1810.943911 -1821.612191 -1671.999613
105678  gdb_105679                 COC1(COC1C)C=O       1.92522    1.570320    1.188640   2.7190   72.40 -0.2496 -0.0408  0.2089  1153.8533  0.155651 -460.138178 -460.128298 -460.127354 -460.173518  34.664 -1795.352822 -1806.039300 -1816.708208 -1667.762045
105679  gdb_105680                 OCC1(CCC1O)C=O       2.26830    1.261300    1.201010   2.9875   72.20 -0.2565 -0.0387  0.2178  1163.6222  0.157687 -460.153033 -460.143692 -460.142748 -460.187132  34.611 -1804.674468 -1815.699174 -1826.368082 -1676.304952
105680  gdb_105681                 OCC1(NCC1O)C=O       1.78766    1.553260    1.221920   1.6303   68.45 -0.2387 -0.0385  0.2002  1128.4616  0.146081 -476.189905 -476.180362 -476.179418 -476.225211  33.992 -1679.207809 -1689.216577 -1699.292489 -1557.973070
105681  gdb_105682                 OCC1(OCC1O)C=O       1.80678    1.690470    1.316790   3.2414   64.28 -0.2443 -0.0355  0.2088  1063.9633  0.133225 -496.071788 -496.062344 -496.061400 -496.106501  33.379 -1617.359267 -1626.541606 -1636.024522 -1502.489979
105682  gdb_105683                 CCC1(CC1)OCC=O       2.61349    0.917510    0.763470   2.8680   79.70 -0.2549 -0.0272  0.2276  1550.2797  0.178582 -424.213354 -424.202945 -424.202001 -424.250177  36.804 -1978.859672 -1990.991931 -2002.846831 -1839.084552
105683  gdb_105684                 CCC1(CC1)CCC=O       2.50235    0.862020    0.715200   2.7724   86.99 -0.2476 -0.0191  0.2286  1653.4717  0.203487 -388.295395 -388.284917 -388.283973 -388.332057  37.909 -2166.674370 -2180.541064 -2193.581956 -2013.683284
105684  gdb_105685                 CCC1(CCC=O)CO1       3.43594    0.755570    0.674170   2.8972   79.97 -0.2504 -0.0212  0.2293  1697.1446  0.179518 -424.221238 -424.210950 -424.210005 -424.257950  36.280 -1983.806953 -1996.015140 -2007.869413 -1843.962179
105685  gdb_105686                 CCC1(CC1)CNC=O       2.43754    1.144720    0.899930   3.5025   83.49 -0.2509  0.0295  0.2805  1375.4751  0.193862 -404.370204 -404.360204 -404.359259 -404.405572  36.859 -2065.013520 -2078.290983 -2090.738251 -1917.587810
105686  gdb_105687                 CCC1(CNC=O)CN1       2.93358    0.909550    0.792730   4.3628   80.54 -0.2434  0.0379  0.2813  1516.0788  0.182484 -420.413312 -420.403382 -420.402438 -420.449291  35.862 -1943.460006 -1955.892215 -1967.747115 -1802.795079
105687  gdb_105688                 CCC1(CNC=O)CO1       3.08086    0.906980    0.804250   2.7017   76.65 -0.2520  0.0301  0.2821  1487.6048  0.169620 -440.296232 -440.286350 -440.285406 -440.332231  35.243 -1882.262191 -1893.835967 -1905.097871 -1748.347378
105688  gdb_105689                 CCC1(COC=N)CO1       2.70502    0.996750    0.909250   3.6849   77.13 -0.2566  0.0250  0.2815  1401.2076  0.169058 -440.262203 -440.252305 -440.251361 -440.298057  35.228 -1860.908687 -1872.472423 -1883.734327 -1726.902885
105689  gdb_105690                 CCC1(CC1)COC=O       2.52163    0.986330    0.806540   4.0120   80.50 -0.2733  0.0087  0.2821  1483.5781  0.180667 -424.240640 -424.230603 -424.229659 -424.276775  35.910 -1995.981882 -2008.347575 -2020.202475 -1855.775036
105690  gdb_105691                 CCC1(COC=O)CN1       2.31958    1.159520    0.954890   4.7954   76.14 -0.2589  0.0137  0.2726  1320.2354  0.169692 -440.282941 -440.273165 -440.272221 -440.318583  34.902 -1873.921969 -1885.562261 -1896.824165 -1739.783135
105691  gdb_105692                 CCC1(COC=O)CO1       2.81247    0.967250    0.886880   4.8608   72.59 -0.2731  0.0075  0.2805  1398.4987  0.156751 -460.165392 -460.155656 -460.154712 -460.201141  34.255 -1812.429852 -1823.206692 -1833.875600 -1685.095726
105692  gdb_105693                 COC1(CC1)CCC=O       2.85833    0.848750    0.727610   3.2048   80.52 -0.2458 -0.0179  0.2280  1595.1746  0.179313 -424.211456 -424.201214 -424.200270 -424.247776  36.445 -1977.668660 -1989.905713 -2001.760613 -1837.577903
105693  gdb_105694                 COC1(CC1)CNC=O       2.81536    1.001720    0.837440   3.6777   76.98 -0.2480  0.0345  0.2825  1422.5235  0.169373 -440.284978 -440.274989 -440.274045 -440.321623  35.433 -1875.200205 -1886.706837 -1897.968741 -1741.690763
105694  gdb_105695                 COC1(COC=N)CC1       2.59954    1.105270    0.909630   4.3151   78.20 -0.2482  0.0316  0.2798  1356.3565  0.168833 -440.250096 -440.240210 -440.239266 -440.285714  35.383 -1853.311436 -1864.882702 -1876.144606 -1719.157542
105695  gdb_105696                 COC1(CC1)COC=O       2.64557    1.096520    0.902650   4.9899   73.48 -0.2676  0.0136  0.2811  1335.7236  0.156680 -460.154141 -460.144477 -460.143532 -460.189404  34.356 -1805.369748 -1816.191769 -1826.860049 -1677.730653
105696  gdb_105697                 C1CC1(CO)OCC=O       2.62427    0.942060    0.776650   3.5034   72.74 -0.2538 -0.0271  0.2267  1483.0481  0.155428 -460.133400 -460.123286 -460.122342 -460.169976  35.357 -1792.354584 -1802.894225 -1813.563133 -1665.539408
105697  gdb_105698                 C1CC1(CCC=O)CO       2.61858    0.847380    0.712650   3.2301   79.98 -0.2469 -0.0185  0.2284  1612.3485  0.180369 -424.218702 -424.208532 -424.207588 -424.255133  36.469 -1982.215590 -1994.497823 -2006.352723 -1842.194487
105698  gdb_105699                 OCC1(CCC=O)CN1       2.95479    0.799530    0.688050   2.9265   76.76 -0.2488 -0.0185  0.2303  1631.5403  0.168905 -440.258491 -440.248365 -440.247421 -440.294917  35.672 -1858.579374 -1870.000038 -1881.261942 -1724.932507
105699  gdb_105700                 OCC1(CCC=O)CO1       3.60844    0.753320    0.680890   2.3142   72.64 -0.2557 -0.0265  0.2292  1629.5846  0.156610 -460.145537 -460.135772 -460.134828 -460.181581  34.484 -1799.970661 -1810.729303 -1821.398211 -1672.821650
105700  gdb_105701                 C1CC1(CNC=O)CO       2.54627    1.118460    0.888060   2.4734   75.76 -0.2512  0.0281  0.2793  1342.8590  0.170468 -440.293585 -440.283790 -440.282846 -440.328988  35.576 -1880.601175 -1892.229544 -1903.491448 -1746.312366
105701  gdb_105702                 OCC1(CNC=O)CN1       3.00010    0.905090    0.787930   2.9429   73.54 -0.2478  0.0314  0.2792  1467.0218  0.158990 -456.334296 -456.324522 -456.323578 -456.370422  34.569 -1757.543522 -1768.295889 -1778.964797 -1630.085777
105702  gdb_105703                 OCC1(CNC=O)CO1       3.10951    0.920110    0.817360   3.1418   69.33 -0.2547  0.0280  0.2826  1418.4810  0.146490 -476.218590 -476.209071 -476.208126 -476.254234  33.702 -1697.207905 -1707.231733 -1717.307018 -1576.185264
105703  gdb_105704                 OCC1(COC=N)CC1       2.75217    0.995060    0.821360   4.5457   78.59 -0.2554  0.0116  0.2670  1445.7106  0.169682 -440.261426 -440.251532 -440.250588 -440.297446  35.325 -1860.421113 -1871.987359 -1883.249263 -1726.519477
105704  gdb_105705                 OCC1(COC=N)CN1       2.43796    1.233260    1.047410   3.5701   73.57 -0.2537  0.0180  0.2717  1227.4106  0.159002 -456.304558 -456.295069 -456.294125 -456.340124  34.023 -1738.882660 -1749.813867 -1760.482775 -1611.073509
105705  gdb_105706                 OCC1(COC=N)CO1       2.46265    1.225080    1.029180   4.3720   70.10 -0.2598  0.0140  0.2738  1224.0313  0.145962 -476.183117 -476.173705 -476.172761 -476.218262  33.513 -1674.948278 -1685.039250 -1695.115162 -1553.612510
105706  gdb_105707                 C1CC1(CO)COC=O       2.47510    1.100800    0.916310   4.5469   73.08 -0.2647 -0.0018  0.2628  1328.7184  0.157740 -460.164312 -460.154786 -460.153841 -460.199672  34.212 -1811.752142 -1822.660759 -1833.329039 -1684.173915
105707  gdb_105708                 OCC1(COC=O)CN1       2.45546    1.181590    0.993650   4.7569   69.26 -0.2646  0.0018  0.2663  1245.6661  0.146635 -476.207010 -476.197652 -476.196707 -476.242247  33.184 -1689.941350 -1700.066208 -1710.141493 -1568.663313
105708  gdb_105709                 OCC1(COC=O)CO1       2.46691    1.198440    0.997260   5.4662   65.66 -0.2678 -0.0044  0.2634  1225.2042  0.133522 -496.085241 -496.075909 -496.074965 -496.120523  32.658 -1625.801145 -1635.053766 -1644.536682 -1511.288911
105709  gdb_105710                CCC1(CCC=C1)C#C       2.22737    1.406720    1.134690   0.7646   89.94 -0.2428  0.0162  0.2590  1214.8402  0.181693 -349.938546 -349.929164 -349.928220 -349.972440  35.990 -2079.766884 -2092.544850 -2104.399750 -1938.665838
105710  gdb_105711                CCC1(CCC=C1)C#N       2.25937    1.404010    1.142010   4.2253   84.41 -0.2617 -0.0012  0.2604  1190.2817  0.171610 -366.047980 -366.038974 -366.038030 -366.081708  33.809 -1999.833532 -2011.958261 -2023.220165 -1865.005694
105711  gdb_105712                CCC1(CNC=N1)C#N       2.31724    1.485730    1.184580   5.3051   76.93 -0.2434  0.0030  0.2464  1120.2951  0.148765 -398.157293 -398.148500 -398.147556 -398.190891  32.356 -1771.220081 -1781.700109 -1791.776021 -1649.065414
105712  gdb_105713                CCC1(COC=N1)C#C       2.32222    1.470750    1.169790   1.4241   77.87 -0.2573  0.0114  0.2686  1132.5916  0.146644 -401.929010 -401.920015 -401.919071 -401.963124  33.123 -1788.845554 -1799.199452 -1809.275364 -1667.374872
105713  gdb_105714                CCC1(COC=N1)C#N       2.37352    1.464790    1.179310   3.9490   72.68 -0.2768 -0.0084  0.2683  1107.6865  0.136313 -418.035933 -418.027289 -418.026345 -418.069780  31.072 -1707.336527 -1717.021501 -1726.504417 -1592.075674
105714  gdb_105715                CCC1(NCC=C1)C#N       2.35923    1.414220    1.163910   3.2749   81.45 -0.2378 -0.0065  0.2313  1162.4423  0.159729 -382.087215 -382.078225 -382.077280 -382.120943  33.486 -1875.849677 -1887.095266 -1897.763546 -1747.399212
105715  gdb_105716                CCC1(OCC=C1)C#C       2.26944    1.489110    1.188900   1.5513   83.18 -0.2437  0.0070  0.2508  1150.3035  0.157113 -385.859539 -385.850307 -385.849363 -385.893517  34.597 -1893.856047 -1904.950407 -1915.619315 -1765.922650
105716  gdb_105717                CCC1(OCC=C1)C#N       2.31591    1.484380    1.199480   4.3425   77.79 -0.2638 -0.0123  0.2515  1125.0179  0.146854 -401.967281 -401.958398 -401.957454 -402.001060  32.534 -1812.860951 -1823.285130 -1833.361042 -1691.180053
105717  gdb_105718                CNC1(CCC=C1)C#N       2.37802    1.412240    1.178350   3.2229   81.43 -0.2451 -0.0046  0.2405  1154.1549  0.160202 -382.083533 -382.074585 -382.073641 -382.117321  33.219 -1873.539189 -1884.811133 -1895.480041 -1745.126374
105718  gdb_105719                COC1(CCC=C1)C#C       2.36543    1.449120    1.188820   0.9472   83.72 -0.2481  0.0026  0.2507  1146.2929  0.157607 -385.853443 -385.844290 -385.843346 -385.887296  34.371 -1890.030753 -1901.174685 -1911.843593 -1762.018917
105719  gdb_105720                COC1(CCC=C1)C#N       2.39063    1.449110    1.196250   3.8280   78.28 -0.2693 -0.0158  0.2535  1122.1142  0.147302 -401.961260 -401.952418 -401.951473 -401.995042  32.346 -1809.082719 -1819.532627 -1829.607911 -1687.403704
105720  gdb_105721                COC1(OCC=C1)C#C       2.41861    1.535440    1.239580   0.9825   76.44 -0.2536 -0.0015  0.2521  1083.5956  0.133352 -421.780259 -421.771340 -421.770395 -421.813948  32.842 -1707.773901 -1717.286938 -1726.769226 -1592.774092
105721  gdb_105722                COC1(OCC=C1)C#N       2.44949    1.535430    1.249930   3.9590   71.16 -0.2786 -0.0214  0.2572  1059.1838  0.122989 -437.886716 -437.878108 -437.877163 -437.920289  30.865 -1625.972455 -1634.791467 -1643.680759 -1517.277229
105722  gdb_105723                NCC1(CNC=N1)C#N       2.36059    1.483180    1.189890   5.2579   73.47 -0.2361 -0.0012  0.2349  1091.9443  0.138303 -414.202072 -414.193475 -414.192531 -414.235476  31.700 -1650.715135 -1660.428975 -1669.911891 -1534.816105
105723  gdb_105724                NCC1(COC=N1)C#N       2.41015    1.464680    1.182800   3.4218   69.24 -0.2495 -0.0128  0.2367  1079.5246  0.125873 -434.080289 -434.071869 -434.070925 -434.113815  30.398 -1586.566145 -1595.502501 -1604.392421 -1477.481236
105724  gdb_105725                NCC1(NCC=C1)C#N       2.26705    1.481670    1.198360   4.3936   77.85 -0.2365 -0.0049  0.2316  1119.3530  0.149236 -398.129399 -398.120552 -398.119608 -398.163004  32.815 -1753.716345 -1764.162487 -1774.238399 -1631.566071
105725  gdb_105726                NCC1(OCC=C1)C#N       2.31166    1.517060    1.214200   5.3946   74.27 -0.2453 -0.0125  0.2327  1091.9245  0.136187 -418.007711 -417.998976 -417.998032 -418.041297  31.965 -1689.626968 -1699.254839 -1708.737755 -1574.202335
105726  gdb_105727                OCC1(CCC=C1)C#C       2.39121    1.373780    1.150580   1.5683   82.74 -0.2449  0.0124  0.2573  1163.1513  0.158589 -385.863165 -385.854154 -385.853209 -385.896863  34.329 -1896.131395 -1907.364434 -1918.032714 -1768.022295
105727  gdb_105728                OCC1(CCC=C1)C#N       2.41942    1.375540    1.157850   3.4647   77.31 -0.2617 -0.0049  0.2568  1139.8314  0.148298 -401.971534 -401.962831 -401.961887 -402.005140  32.310 -1815.529747 -1826.066878 -1836.142790 -1693.740290
105728  gdb_105729                OCC1(CNC=N1)C#C       2.28043    1.536880    1.198970   4.3260   75.17 -0.2344  0.0104  0.2448  1086.2332  0.136021 -417.972699 -417.964020 -417.963076 -418.006018  32.674 -1667.656623 -1677.319634 -1686.802550 -1552.064445
105729  gdb_105730                OCC1(CNC=N1)C#N       2.31125    1.535520    1.208080   6.5340   69.93 -0.2511 -0.0074  0.2437  1061.8448  0.125671 -434.080170 -434.071799 -434.070855 -434.113425  30.650 -1586.491472 -1595.458575 -1604.348495 -1477.236507
105730  gdb_105731                OCC1(COC=N1)C#C       2.31341    1.520390    1.191750   2.1241   70.79 -0.2606  0.0006  0.2612  1073.5218  0.123678 -437.851634 -437.843111 -437.842167 -437.885173  31.357 -1603.958185 -1612.830534 -1621.720454 -1495.241623
105731  gdb_105732                OCC1(COC=N1)C#N       2.35791    1.516110    1.200930   4.7159   65.70 -0.2801 -0.0188  0.2613  1049.2016  0.113375 -453.957514 -453.949352 -453.948408 -453.990815  29.289 -1521.794666 -1530.004366 -1538.301290 -1419.306131
105732  gdb_105733                OCC1(NCC=C1)C#N       2.44280    1.416830    1.174220   2.8757   74.22 -0.2410 -0.0089  0.2322  1108.7239  0.136604 -418.010542 -418.001911 -418.000967 -418.043913  31.964 -1691.403446 -1701.096578 -1710.579494 -1575.843899
105733  gdb_105734                OCC1(OCC=C1)C#C       2.25497    1.539120    1.206820   2.8209   75.92 -0.2478 -0.0004  0.2474  1093.5294  0.134152 -421.781470 -421.772683 -421.771738 -421.815055  32.859 -1708.533815 -1718.129682 -1727.611971 -1593.468744
105734  gdb_105735                OCC1(OCC=C1)C#N       2.30059    1.531680    1.216550   5.4599   70.60 -0.2667 -0.0198  0.2469  1069.3003  0.123831 -437.888129 -437.879681 -437.878737 -437.921517  30.846 -1626.859126 -1635.778539 -1644.668459 -1518.047810
105735  gdb_105736                CCC1(CCC=C1)C=O       2.18896    1.425950    1.124350   2.4615   84.43 -0.2328 -0.0247  0.2080  1212.5433  0.181873 -387.116574 -387.107207 -387.106263 -387.151362  34.645 -2054.805203 -2067.591954 -2079.446854 -1914.009127
105736  gdb_105737                CCC1(COC=N1)C=O       2.20165    1.528200    1.158370   1.8617   72.31 -0.2474 -0.0343  0.2132  1126.4364  0.146892 -439.110184 -439.101267 -439.100323 -439.144626  31.841 -1765.858017 -1776.260233 -1786.336145 -1644.337134
105737  gdb_105738                CCC1(OCC=C1)C=O       2.24173    1.505680    1.248010   3.1847   77.80 -0.2289 -0.0302  0.1987  1122.3354  0.157119 -423.038135 -423.028956 -423.028012 -423.072443  33.356 -1869.250792 -1880.377782 -1891.046690 -1741.268449
105738  gdb_105739                COC1(CCC=C1)C=O       2.12156    1.533530    1.222630   1.9499   77.53 -0.2402 -0.0273  0.2129  1129.8407  0.157432 -423.032111 -423.022852 -423.021907 -423.066908  33.257 -1865.470678 -1876.547467 -1887.215747 -1737.795187
105739  gdb_105740                COC1(OCC=C1)C=O       2.68725    1.435870    1.215170   3.0321   70.89 -0.2425 -0.0430  0.1995  1082.0010  0.133441 -458.959679 -458.950776 -458.949831 -458.993764  31.691 -1683.685713 -1693.208162 -1702.690451 -1568.678374
105740  gdb_105741                OCC1(CCC=C1)C=O       2.72192    1.278560    1.145070   3.2525   77.44 -0.2408 -0.0393  0.2015  1157.5207  0.159169 -423.045301 -423.036562 -423.035618 -423.078977  32.648 -1873.747522 -1885.150615 -1895.819523 -1745.368593
105741  gdb_105742                OCC1(CNC=N1)C=O       2.47718    1.436110    1.166190   3.4451   69.09 -0.2280 -0.0308  0.1972  1093.0938  0.135521 -455.149286 -455.140285 -455.139341 -455.184117  31.968 -1641.790702 -1651.251028 -1660.733944 -1526.891294
105742  gdb_105743                OCC1(COC=N1)C=O       2.32554    1.477100    1.219900   2.5671   65.11 -0.2504 -0.0349  0.2155  1062.0351  0.123413 -475.031605 -475.022934 -475.021990 -475.065667  30.562 -1580.215754 -1588.994605 -1597.884525 -1471.571356
105743  gdb_105744                OCC1(OCC=C1)C=O       2.36998    1.502660    1.173770   4.2475   70.40 -0.2375 -0.0360  0.2014  1090.7757  0.134155 -458.964171 -458.955395 -458.954451 -458.998086  31.715 -1686.504484 -1696.106626 -1705.589542 -1571.390468
105744  gdb_105745                 CCC1(CCCC1)C#C       2.25249    1.340830    1.135440   0.5435   90.27 -0.2555  0.0568  0.3122  1256.0789  0.205637 -351.146382 -351.136539 -351.135595 -351.181046  37.463 -2209.843225 -2224.109014 -2237.149906 -2055.854398
105745  gdb_105746                 CCC1(CCCC1)C#N       2.30409    1.335510    1.145330   3.8762   84.97 -0.3053  0.0395  0.3448  1231.5897  0.195412 -367.256216 -367.246674 -367.245730 -367.290997  35.363 -2130.160877 -2143.726366 -2156.174262 -1982.622843
105746  gdb_105747                 CCC1(CCCN1)C#N       2.30109    1.375370    1.165410   4.5803   81.76 -0.2481  0.0342  0.2823  1201.0622  0.183953 -383.294311 -383.284874 -383.283930 -383.329477  34.732 -2005.461661 -2018.203858 -2030.058758 -1864.542592
105747  gdb_105748                 CCC1(CCCO1)C#C       2.22051    1.423470    1.170650   1.3859   83.74 -0.2536  0.0436  0.2972  1201.0100  0.181529 -387.069775 -387.060191 -387.059247 -387.104897  35.851 -2025.438410 -2038.088991 -2049.943891 -1884.851921
105748  gdb_105749                 CCC1(CCCO1)C#N       2.29152    1.434010    1.177920   3.9956   78.69 -0.2718  0.0293  0.3011  1171.8499  0.170978 -403.178473 -403.169147 -403.168203 -403.213074  33.980 -1945.043212 -1956.966510 -1968.228414 -1810.507165
105749  gdb_105750                 CCC1(CCOC1)C#C       2.24254    1.386770    1.099870   1.0071   83.84 -0.2503  0.0522  0.3025  1220.6583  0.181948 -387.064883 -387.055367 -387.054423 -387.099461  35.702 -2022.368636 -2035.061888 -2046.916788 -1881.440782
105750  gdb_105751                 CCC1(CCOC1)C#N       2.27684    1.382040    1.105470   3.0276   78.59 -0.2717  0.0343  0.3059  1196.8681  0.171699 -403.173590 -403.164417 -403.163472 -403.208113  33.594 -1941.979085 -1953.998393 -1965.259669 -1807.394092
105751  gdb_105752                 CCC1(COCO1)C#C       2.23110    1.461470    1.159820   0.9818   76.90 -0.2597  0.0315  0.2912  1158.2039  0.157731 -422.991793 -422.982554 -422.981610 -423.026186  34.085 -1840.170770 -1851.260109 -1861.929017 -1712.241765
105752  gdb_105753                 CCC1(COCO1)C#N       2.26676    1.457610    1.167960   2.9507   71.80 -0.2858  0.0121  0.2979  1134.0008  0.147357 -439.098181 -439.089264 -439.088320 -439.132417  32.090 -1758.326026 -1768.728243 -1778.804155 -1636.675876
105753  gdb_105754                 CCC1(OCCO1)C#C       2.29016    1.502750    1.219770   1.1553   76.56 -0.2579  0.0392  0.2971  1135.2947  0.157313 -422.995045 -422.985611 -422.984667 -423.029891  34.294 -1842.211429 -1853.178404 -1863.847312 -1714.566686
105754  gdb_105755                 CCC1(OCCO1)C#N       2.33871    1.495150    1.228020   3.4605   71.65 -0.2871  0.0225  0.3096  1112.3955  0.146915 -439.101724 -439.092604 -439.091660 -439.136334  32.382 -1760.549291 -1770.824123 -1780.900035 -1639.133829
105755  gdb_105756                 CNC1(CCCC1)C#N       2.32921    1.379520    1.175530   4.3387   81.63 -0.2355  0.0306  0.2661  1190.8601  0.183833 -383.289382 -383.279893 -383.278949 -383.324224  34.883 -2002.368669 -2015.078236 -2026.933136 -1861.246287
105756  gdb_105757                 CNC1(CCOC1)C#N       2.32422    1.381870    1.152500   3.4547   75.58 -0.2543  0.0280  0.2823  1160.9478  0.160441 -419.208943 -419.199935 -419.198991 -419.243503  32.890 -1815.559240 -1826.792906 -1837.461814 -1687.374839
105757  gdb_105758                 COC1(CCCC1)C#C       2.36427    1.405820    1.159420   0.8713   84.20 -0.2541  0.0430  0.2971  1187.5090  0.181442 -387.061999 -387.052312 -387.051367 -387.096932  35.951 -2020.558900 -2033.144848 -2044.999120 -1879.853812
105758  gdb_105759                 COC1(CCCC1)C#N       2.36256    1.410010    1.150400   3.4884   79.02 -0.2775  0.0257  0.3031  1170.2474  0.171173 -403.169877 -403.160577 -403.159633 -403.204871  33.883 -1939.649144 -1951.588758 -1962.850662 -1805.359708
105759  gdb_105760                 COC1(CCCO1)C#C       2.35404    1.492340    1.189520   0.7516   77.23 -0.2593  0.0415  0.3008  1136.7068  0.157704 -422.992007 -422.982747 -422.981803 -423.026377  34.170 -1840.305057 -1851.381218 -1862.050126 -1712.361619
105760  gdb_105761                 COC1(CCCO1)C#N       2.36491    1.493120    1.197030   3.9777   72.21 -0.2841  0.0251  0.3091  1114.4228  0.147287 -439.098711 -439.089760 -439.088816 -439.133054  32.217 -1758.658606 -1769.039487 -1779.115399 -1637.075600
105761  gdb_105762                 COC1(CCOC1)C#C       2.41790    1.416440    1.172700   1.5030   77.46 -0.2450  0.0336  0.2786  1142.5519  0.157396 -422.979150 -422.969698 -422.968754 -423.013859  34.297 -1832.237174 -1843.192853 -1853.861761 -1704.506462
105762  gdb_105763                 COC1(CCOC1)C#N       2.43562    1.419290    1.179720   2.1333   72.32 -0.2619  0.0149  0.2768  1117.9155  0.146988 -439.085475 -439.076285 -439.075341 -439.120529  32.320 -1750.352897 -1760.583804 -1770.659716 -1629.216049
105763  gdb_105764                 NCC1(CCCN1)C#N       2.33508    1.371350    1.164900   4.1769   78.23 -0.2468  0.0292  0.2760  1173.9730  0.173527 -399.338085 -399.328908 -399.327964 -399.372456  34.051 -1884.326068 -1896.342238 -1907.604142 -1749.285504
105764  gdb_105765                 NCC1(CCCO1)C#N       2.25226    1.448600    1.192750   4.9897   75.27 -0.2453  0.0294  0.2747  1143.5345  0.160566 -419.218849 -419.209773 -419.208829 -419.253294  33.263 -1821.775344 -1832.966339 -1843.635247 -1693.518779
105765  gdb_105766                 NCC1(COCO1)C#N       2.26765    1.485240    1.183560   4.0536   68.42 -0.2510  0.0157  0.2668  1100.6788  0.136680 -455.138850 -455.130082 -455.129138 -455.172876  31.526 -1635.242018 -1644.848554 -1654.331470 -1519.837466
105766  gdb_105767               C1COC(O1)(CN)C#N       2.34295    1.518880    1.240980   4.4844   68.19 -0.2516  0.0269  0.2784  1080.8487  0.136218 -455.141719 -455.132725 -455.131781 -455.176151  31.876 -1637.042342 -1646.507060 -1655.989976 -1521.892558
105767  gdb_105768                 C#CC1(CCCC1)CO       2.31985    1.353580    1.118090   1.3380   83.71 -0.2577  0.0485  0.3062  1206.4747  0.182607 -387.070321 -387.060844 -387.059900 -387.104852  35.858 -2025.781030 -2038.498755 -2050.353655 -1884.823683
105768  gdb_105769               C1CCC(C1)(CO)C#N       2.25316    1.340430    1.126060   3.3569   78.49 -0.2810  0.0320  0.3130  1194.2862  0.172324 -403.179183 -403.170163 -403.169219 -403.213421  33.744 -1945.488743 -1957.604059 -1968.865963 -1810.724910
105769  gdb_105770                 OCC1(CCCN1)C#N       2.27448    1.402510    1.151980   3.9937   75.26 -0.2339  0.0314  0.2653  1154.4816  0.160898 -419.218737 -419.209838 -419.208893 -419.252476  33.248 -1821.705063 -1833.007127 -1843.675408 -1693.005477
105770  gdb_105771                 OCC1(CCCO1)C#C       2.15970    1.478390    1.179350   2.8978   77.00 -0.2522  0.0379  0.2901  1147.5052  0.158417 -422.992238 -422.983137 -422.982192 -423.026577  34.194 -1840.450012 -1851.625947 -1862.294227 -1712.487121
105771  gdb_105772                 OCC1(CCCO1)C#N       2.20649    1.468710    1.188950   5.2978   71.70 -0.2758  0.0198  0.2956  1123.4617  0.148094 -439.099442 -439.090632 -439.089688 -439.133905  32.184 -1759.117315 -1769.586675 -1779.662587 -1637.609610
105772  gdb_105773                 OCC1(CCOC1)C#C       2.35643    1.384140    1.116800   2.3969   76.90 -0.2561  0.0414  0.2975  1163.2858  0.158907 -422.990480 -422.981437 -422.980493 -423.024369  34.016 -1839.346851 -1850.559182 -1861.228090 -1711.101581
105773  gdb_105774                 OCC1(CCOC1)C#N       2.35877    1.392780    1.122790   2.7091   71.66 -0.2751  0.0242  0.2993  1139.2950  0.148553 -439.097839 -439.089091 -439.088147 -439.131688  32.030 -1758.111418 -1768.619684 -1778.695596 -1636.218422
105774  gdb_105775                 OCC1(COCO1)C#C       2.21918    1.510130    1.181340   1.7030   69.83 -0.2593  0.0261  0.2854  1099.7765  0.134638 -458.913603 -458.904787 -458.903843 -458.947455  32.443 -1654.772608 -1664.349651 -1673.832567 -1539.619059
105775  gdb_105776                 OCC1(COCO1)C#N       2.25280    1.504000    1.187760   3.8492   64.79 -0.2819  0.0065  0.2885  1076.8204  0.124268 -475.018851 -475.010356 -475.009412 -475.052606  30.446 -1572.212504 -1581.101797 -1589.991717 -1463.375461
105776  gdb_105777                 C#CC1(OCCO1)CO       2.27033    1.543200    1.233920   2.7067   69.28 -0.2636  0.0334  0.2971  1081.2987  0.134116 -458.915034 -458.905869 -458.904925 -458.951042  32.722 -1655.670574 -1665.028616 -1674.511532 -1541.869934
105777  gdb_105778               C1COC(O1)(CO)C#N       2.33258    1.524250    1.239980   4.8631   64.49 -0.2848  0.0166  0.3014  1060.4889  0.123715 -475.020695 -475.011932 -475.010987 -475.055038  30.846 -1573.369631 -1582.090751 -1590.980044 -1464.901563
105778  gdb_105779                 CCC1(CCCC1)C=O       2.05213    1.380820    1.106320   2.5466   85.17 -0.2455 -0.0192  0.2263  1266.7812  0.205828 -388.323862 -388.314201 -388.313257 -388.359186  36.013 -2184.537669 -2198.917038 -2211.957930 -2030.706975
105779  gdb_105780                 CCC1(CCCO1)C=O       2.17299    1.467330    1.118490   2.2997   78.31 -0.2376 -0.0262  0.2113  1203.2363  0.181342 -424.250549 -424.240976 -424.240031 -424.285770  34.782 -2002.199869 -2014.856725 -2026.710998 -1861.419480
105780  gdb_105781                 CCC1(CCOC1)C=O       2.18046    1.393140    1.124470   2.7786   77.90 -0.2503 -0.0263  0.2240  1211.1371  0.181972 -424.242352 -424.232846 -424.231902 -424.277712  34.333 -1997.056178 -2009.755077 -2021.609977 -1856.363012
105781  gdb_105782                 CCC1(COCO1)C=O       2.41385    1.383230    1.143210   1.6776   71.56 -0.2522 -0.0345  0.2177  1153.4376  0.157684 -460.172000 -460.162776 -460.161832 -460.206485  33.004 -1816.576432 -1827.674556 -1838.343464 -1688.449134
105782  gdb_105783                 CCC1(OCCO1)C=O       2.26911    1.507710    1.244460   1.9865   71.58 -0.2375 -0.0292  0.2083  1119.6274  0.157322 -460.173740 -460.164398 -460.163453 -460.208463  33.265 -1817.668297 -1828.692375 -1839.360656 -1689.690347
105783  gdb_105784                 COC1(CCCC1)C=O       2.15860    1.449000    1.187620   1.6192   78.52 -0.2403 -0.0261  0.2143  1178.7461  0.181471 -424.241174 -424.231699 -424.230755 -424.276113  34.677 -1996.316972 -2009.035324 -2020.890224 -1855.359625
105784  gdb_105785                 COC1(CCCO1)C=O       2.11167    1.597070    1.172110   2.3283   71.98 -0.2413 -0.0313  0.2100  1135.1305  0.157733 -460.170564 -460.161308 -460.160364 -460.205436  33.093 -1815.675329 -1826.753373 -1837.422281 -1687.790877
105785  gdb_105786                 COC1(CCOC1)C=O       2.05974    1.539710    1.186510   2.2850   71.93 -0.2482 -0.0388  0.2093  1134.6058  0.157508 -460.157303 -460.147964 -460.147019 -460.192788  33.054 -1807.353932 -1818.379892 -1829.048173 -1679.854143
105786  gdb_105787               C1CCC(C1)(CO)C=O       2.59900    1.262200    1.087750   3.0805   78.55 -0.2542 -0.0293  0.2249  1213.1266  0.183106 -424.253277 -424.244273 -424.243329 -424.287399  34.061 -2003.911713 -2016.925623 -2028.780523 -1862.441692
105787  gdb_105788                 OCC1(CCCO1)C=O       2.27607    1.413960    1.180900   3.1001   71.08 -0.2380 -0.0264  0.2116  1139.2512  0.158181 -460.170696 -460.161432 -460.160487 -460.205435  33.365 -1815.758160 -1826.831184 -1837.499464 -1687.790250
105788  gdb_105789                 OCC1(CCOC1)C=O       2.65293    1.256600    1.125270   2.4722   71.76 -0.2596 -0.0358  0.2238  1161.0442  0.159308 -460.170681 -460.161883 -460.160939 -460.204631  32.415 -1815.748747 -1827.114190 -1837.783098 -1687.285732
105789  gdb_105790                 OCC1(COCO1)C=O       2.76996    1.313500    1.129290   2.4864   64.57 -0.2552 -0.0460  0.2092  1113.2221  0.134673 -496.093260 -496.084544 -496.083600 -496.127317  31.182 -1630.833140 -1640.472306 -1649.955222 -1515.552207
105790  gdb_105791               C1COC(O1)(CO)C=O       2.41009    1.511670    1.281870   2.4643   64.04 -0.2417 -0.0353  0.2065  1052.5568  0.134408 -496.094728 -496.085712 -496.084768 -496.129310  31.575 -1631.754323 -1641.205236 -1650.688152 -1516.802832
105791  gdb_105792                CC1C2C3CC3C12CO       2.31209    1.429290    1.175670   1.5029   82.03 -0.2079  0.0673  0.2752  1173.1793  0.182145 -387.005494 -386.996542 -386.995598 -387.039096  34.662 -1985.101504 -1998.148671 -2010.003571 -1843.561201
105792  gdb_105793                CC1C2C3CN3C12CO       2.50229    1.470290    1.139350   1.9579   78.65 -0.2174  0.0650  0.2824  1148.2267  0.170512 -403.044810 -403.036032 -403.035088 -403.078155  33.781 -1861.168476 -1873.435650 -1884.697554 -1725.844278
105793  gdb_105794                CC1C2C3NC3C12CO       2.40356    1.431670    1.195930   1.3842   78.80 -0.2072  0.0641  0.2713  1142.1032  0.170220 -403.047426 -403.038462 -403.037517 -403.081519  33.965 -1862.810040 -1874.960496 -1886.221773 -1727.955218
105794  gdb_105795                CC1C2C3OC3C12CO       2.41056    1.440000    1.194870   1.7230   75.10 -0.2298  0.0522  0.2820  1125.5527  0.157556 -422.934073 -422.925269 -422.924325 -422.967675  33.260 -1803.950951 -1815.313256 -1825.982164 -1675.525586
105795  gdb_105796                CC1C2N3CC3C12CO       2.35820    1.442320    1.174650   2.2028   78.72 -0.2219  0.0581  0.2800  1151.0535  0.170510 -403.044012 -403.035224 -403.034280 -403.077443  33.707 -1860.667724 -1872.928622 -1884.190526 -1725.397491
105796  gdb_105797                CC1N2C3CC3C12CO       2.62892    1.502580    1.176420   2.4272   78.26 -0.2198  0.0587  0.2786  1121.4890  0.171019 -403.048187 -403.039726 -403.038781 -403.080934  33.301 -1863.287574 -1875.753668 -1887.014944 -1727.588125
105797  gdb_105798              CCC12C(C)C1C1CC21       2.27945    1.427370    1.180600   0.2844   89.21 -0.1997  0.0781  0.2778  1221.4859  0.205246 -351.083875 -351.074610 -351.073666 -351.117675  36.136 -2170.619519 -2185.248009 -2198.288901 -2016.088526
105798  gdb_105799              CCC12C(C)C1C1CN21       2.25760    1.496340    1.228220   1.4227   86.04 -0.2141  0.0677  0.2817  1178.0489  0.193754 -367.125201 -367.116125 -367.115180 -367.158826  35.155 -2047.947785 -2061.805694 -2074.252962 -1899.684351
105799  gdb_105800              CCC12C(C)C1C1NC21       2.37006    1.427800    1.198100   1.6829   85.97 -0.2002  0.0733  0.2735  1191.9118  0.193263 -367.125506 -367.116189 -367.115245 -367.159933  35.478 -2048.139175 -2061.845854 -2074.293750 -1900.379004
105800  gdb_105801              CCC12C(C)C1C1OC21       2.37851    1.436000    1.196260   1.9034   82.19 -0.2216  0.0606  0.2822  1175.3357  0.180702 -387.012467 -387.003348 -387.002404 -387.046273  34.738 -1989.477124 -2002.419497 -2014.274397 -1848.064833
105801  gdb_105802              CCC12C(C)C1N1CC21       2.32672    1.439830    1.178880   1.7277   85.81 -0.2145  0.0664  0.2809  1199.4042  0.193692 -367.122886 -367.113801 -367.112857 -367.156529  35.126 -2046.495102 -2060.347363 -2072.795259 -1898.242963
105802  gdb_105803                CCC12C3CC3N1C2C       2.62233    1.466500    1.147450   1.4489   85.59 -0.2092  0.0699  0.2791  1188.2780  0.193594 -367.123534 -367.114462 -367.113518 -367.157065  35.332 -2046.901728 -2060.762146 -2073.210042 -1898.579308
105803  gdb_105804              CCC12C(O)C1C1CC21       2.37132    1.439720    1.209150   1.3620   82.45 -0.2004  0.0725  0.2729  1164.9578  0.181702 -387.013566 -387.004673 -387.003729 -387.046844  34.848 -1990.166756 -2003.250946 -2015.105847 -1848.423141
105804  gdb_105805              CCC12C(O)C1C1CN21       2.35093    1.509610    1.259590   2.3662   79.29 -0.2156  0.0635  0.2791  1120.8117  0.170118 -403.054367 -403.045631 -403.044687 -403.087481  33.910 -1867.165580 -1879.459108 -1890.721013 -1731.696427
105805  gdb_105806              CCC12C(O)C1C1NC21       2.48623    1.433070    1.226750   3.4768   78.57 -0.2116  0.0645  0.2761  1134.7393  0.170800 -403.060574 -403.052206 -403.051262 -403.093427  33.148 -1871.060528 -1883.584980 -1894.846884 -1735.427595
105806  gdb_105807              CCC12C(O)C1C1OC21       2.52419    1.436480    1.232100   3.0219   74.46 -0.2316  0.0488  0.2804  1115.1712  0.158038 -422.943338 -422.935005 -422.934061 -422.976178  32.647 -1809.764821 -1821.422684 -1832.091592 -1680.861295
105807  gdb_105808              CCC12C(O)C1N1CC21       2.41905    1.450100    1.206490   1.4438   78.98 -0.2183  0.0587  0.2771  1144.3596  0.170096 -403.051495 -403.042761 -403.041817 -403.084713  33.836 -1865.363374 -1877.658158 -1888.920062 -1729.959482
105808  gdb_105809                CCC12C3CC3C1N2C       2.38953    1.456540    1.222380   0.7844   86.25 -0.2056  0.0692  0.2748  1177.2470  0.193010 -367.119400 -367.110242 -367.109298 -367.153031  35.509 -2044.307605 -2058.114058 -2070.561954 -1896.047936
105809  gdb_105810                CCC12C3NC3C1N2C       2.49208    1.458390    1.244280   2.0718   82.86 -0.1978  0.0644  0.2622  1146.1052  0.181256 -383.160453 -383.151393 -383.150449 -383.194074  34.768 -1921.464561 -1934.443330 -1946.298230 -1779.575991
105810  gdb_105811                CCC12C3OC3C1N2C       2.56324    1.458480    1.257380   1.5563   78.74 -0.2130  0.0498  0.2628  1121.7949  0.168692 -403.046042 -403.037120 -403.036176 -403.079536  33.917 -1861.941567 -1874.118379 -1885.380283 -1726.710868
105811  gdb_105812                CN1C2C3CC3C12CO       2.44134    1.454910    1.215050   1.5433   78.96 -0.2119  0.0590  0.2709  1130.3480  0.169915 -403.040171 -403.031321 -403.030377 -403.073748  34.014 -1858.257462 -1870.479455 -1881.741359 -1723.078846
105812  gdb_105813                CN1C2C3NC3C12CO       2.54020    1.460850    1.240100   1.9184   75.59 -0.2040  0.0553  0.2593  1097.5705  0.158199 -419.081568 -419.072835 -419.071891 -419.115070  33.241 -1735.630281 -1747.036512 -1757.705420 -1606.781975
105813  gdb_105814                CN1C2C3OC3C12CO       2.61292    1.461230    1.253750   1.4240   71.52 -0.2200  0.0418  0.2618  1073.1153  0.145605 -438.966858 -438.958268 -438.957323 -439.000225  32.390 -1675.919662 -1686.527074 -1696.602358 -1553.724207
105814  gdb_105815              COC12C(C)C1C1CC21       2.33731    1.524840    1.228120   0.9145   82.22 -0.2056  0.0796  0.2852  1145.9117  0.181121 -386.997105 -386.988039 -386.987095 -387.030794  34.670 -1979.837331 -1992.812962 -2004.667862 -1838.351621
105815  gdb_105816              COC12C(C)C1C1NC21       2.44166    1.524580    1.247370   1.2216   78.90 -0.2062  0.0730  0.2792  1115.4873  0.169197 -403.038157 -403.029085 -403.028141 -403.072200  33.993 -1856.993659 -1869.076345 -1880.338249 -1722.107462
105816  gdb_105817              COC12C(C)C1C1OC21       2.44384    1.533530    1.243540   1.0552   75.18 -0.2276  0.0593  0.2869  1100.3807  0.156689 -422.924315 -422.915460 -422.914515 -422.957807  33.225 -1797.827718 -1809.158020 -1819.826301 -1669.333327
105817  gdb_105818              COC12C(C)C1N1CC21       2.39381    1.536440    1.223910   2.5295   78.93 -0.2182  0.0656  0.2838  1124.8437  0.169545 -403.035007 -403.026128 -403.025184 -403.068494  33.666 -1855.017005 -1867.220800 -1878.482704 -1719.781913
105818  gdb_105819              COC12C(O)C1C1CC21       2.43661    1.536710    1.258850   0.6985   75.45 -0.2070  0.0729  0.2800  1089.8762  0.157556 -422.926505 -422.917822 -422.916878 -422.959619  33.373 -1799.201962 -1810.640196 -1821.309104 -1670.470374
105819  gdb_105820              COC12C(O)C1C1NC21       2.56967    1.527540    1.272550   2.9732   71.52 -0.2162  0.0643  0.2805  1060.8160  0.146670 -438.972501 -438.964330 -438.963386 -439.005186  31.721 -1679.460695 -1690.331033 -1700.406945 -1556.837279
105820  gdb_105821              COC12C(O)C1C1OC21       2.60653    1.531050    1.277220   2.1188   67.45 -0.2318  0.0472  0.2790  1041.8991  0.133883 -458.854655 -458.846512 -458.845568 -458.887335  31.231 -1617.782208 -1627.781564 -1637.264480 -1501.893218
105821  gdb_105822              COC12C(O)C1N1CC21       2.49048    1.547980    1.254620   1.7926   72.09 -0.2227  0.0576  0.2803  1069.7468  0.145933 -438.963464 -438.954923 -438.953979 -438.996582  32.360 -1673.789896 -1684.428056 -1694.503968 -1551.438191
105822  gdb_105823              OCC12C(O)C1C1CC21       2.39954    1.446100    1.207580   2.4385   75.26 -0.2086  0.0623  0.2709  1114.9601  0.158528 -422.935167 -422.926587 -422.925643 -422.968211  33.384 -1804.637445 -1816.140313 -1826.809221 -1675.861931
105823  gdb_105824              OCC12C(O)C1C1CN21       2.62587    1.475480    1.167010   2.1776   71.74 -0.2196  0.0610  0.2806  1091.9145  0.146877 -438.974195 -438.965772 -438.964828 -439.007077  32.505 -1680.523695 -1691.235901 -1701.311813 -1558.023898
105824  gdb_105825              OCC12C(O)C1C1NC21       2.52257    1.440350    1.228150   2.7761   71.44 -0.2192  0.0558  0.2750  1082.8560  0.147671 -438.982764 -438.974744 -438.973800 -439.015358  31.609 -1685.900820 -1696.865912 -1706.941824 -1563.220300
105825  gdb_105826              OCC12C(O)C1C1OC21       2.55967    1.443770    1.233650   2.2245   67.40 -0.2399  0.0414  0.2813  1063.5589  0.134896 -458.865014 -458.857027 -458.856082 -458.897598  31.117 -1624.282574 -1634.379821 -1643.862109 -1508.333343
105826  gdb_105827              OCC12C(O)C1N1CC21       2.44525    1.456950    1.206000   2.4481   71.87 -0.2255  0.0504  0.2759  1094.2429  0.146955 -438.972520 -438.964116 -438.963172 -439.005480  32.355 -1679.472618 -1690.196747 -1700.272659 -1557.021766
105827  gdb_105828               CC1C2CC(=O)C12CO       2.12172    1.533110    1.216050   3.3832   76.38 -0.2450 -0.0176  0.2274  1129.0565  0.158341 -423.016337 -423.007309 -423.006365 -423.050309  33.580 -1855.572351 -1866.794094 -1877.463002 -1727.379165
105828  gdb_105829               CC1C2NC(=O)C12CO       2.19237    1.455760    1.149450   3.2129   72.41 -0.2434  0.0073  0.2508  1141.4998  0.147073 -439.073344 -439.064360 -439.063415 -439.107235  33.121 -1742.740585 -1753.100759 -1763.176043 -1620.873945
105829  gdb_105830               CC1C2OC(=N)C12CO       2.39045    1.478860    1.173270   2.5136   73.47 -0.2609  0.0122  0.2731  1120.1764  0.146827 -439.053908 -439.045077 -439.044133 -439.087566  32.766 -1730.544320 -1741.000503 -1751.076415 -1608.531470
105830  gdb_105831               CC1C2OC(=O)C12CO       2.37396    1.482900    1.171230   3.6365   68.34 -0.2746 -0.0035  0.2711  1106.7913  0.134566 -458.956199 -458.947407 -458.946463 -458.990047  31.938 -1681.501982 -1691.094084 -1700.577000 -1566.345923
105831  gdb_105832               CC1N2CC(=O)C12CO       2.46648    1.457410    1.174610   3.3423   72.95 -0.2494 -0.0312  0.2182  1117.7710  0.146414 -439.052793 -439.043958 -439.043014 -439.086310  32.871 -1729.844648 -1740.298320 -1750.374232 -1607.743319
105832  gdb_105833               CCC12C(C)C1CC2=O       2.01980    1.532180    1.196050   3.0643   83.50 -0.2342 -0.0063  0.2279  1189.0035  0.181272 -387.095245 -387.085787 -387.084843 -387.129563  35.328 -2041.421064 -2054.150712 -2066.005612 -1900.330058
105833  gdb_105834               CCC12C(C)C1NC2=O       2.06133    1.518200    1.236850   3.5101   79.51 -0.2391  0.0109  0.2500  1158.2963  0.170412 -403.154387 -403.145161 -403.144217 -403.188331  34.433 -1929.929030 -1941.915079 -1953.176983 -1794.980709
105834  gdb_105835               CCC12C(C)C1OC2=N       2.07471    1.540600    1.210110   2.4751   80.47 -0.2552  0.0218  0.2770  1163.7506  0.169872 -403.132040 -403.122786 -403.121842 -403.166141  34.433 -1915.906086 -1927.874565 -1939.136469 -1781.056285
105835  gdb_105836               CCC12C(C)C1OC2=O       2.08453    1.544290    1.213140   4.0837   75.32 -0.2696  0.0038  0.2734  1145.6653  0.157836 -423.035582 -423.026474 -423.025530 -423.069697  33.407 -1867.648762 -1878.820304 -1889.489212 -1739.545309
105836  gdb_105837               CCC12C(C)N1CC2=O       2.09189    1.529050    1.198730   2.2397   79.99 -0.2368 -0.0210  0.2157  1168.1773  0.169486 -403.132391 -403.123067 -403.122123 -403.166651  34.534 -1916.126342 -1928.050895 -1939.312799 -1781.376314
105837  gdb_105838               CCC12C(CC1=O)N2C       2.09001    1.574160    1.231090   2.1326   80.21 -0.2258 -0.0180  0.2079  1146.9423  0.169149 -403.126406 -403.117009 -403.116064 -403.160785  34.590 -1912.370701 -1924.249446 -1935.510722 -1777.695346
105838  gdb_105839               CCC12C(O)C1CC2=O       2.11327    1.539640    1.204740   2.8745   76.30 -0.2354 -0.0068  0.2286  1137.5866  0.157771 -423.020165 -423.011036 -423.010091 -423.054168  34.007 -1857.974455 -1869.132820 -1879.801101 -1729.800722
105839  gdb_105840               CCC12C(O)C1NC2=O       2.13457    1.544560    1.258900   4.5693   72.64 -0.2392  0.0103  0.2494  1103.6559  0.146825 -439.075920 -439.067011 -439.066067 -439.109627  33.096 -1744.357048 -1754.764285 -1764.840197 -1622.374946
105840  gdb_105841               CCC12C(O)C1OC2=N       2.14658    1.555290    1.207800   2.1860   73.29 -0.2497  0.0129  0.2626  1117.4529  0.146471 -439.053901 -439.045099 -439.044154 -439.087487  32.980 -1730.539928 -1741.014308 -1751.089592 -1608.481897
105841  gdb_105842               CCC12C(O)C1OC2=O       2.16169    1.557240    1.213310   3.4871   68.28 -0.2625 -0.0058  0.2567  1098.6282  0.134489 -458.957635 -458.949000 -458.948056 -458.991166  31.907 -1682.403085 -1692.093706 -1701.576622 -1567.048105
105842  gdb_105843               CN1C2CC(=O)C12CO       2.17096    1.590420    1.248630   2.9279   73.10 -0.2327 -0.0286  0.2041  1088.2781  0.146154 -439.046262 -439.037298 -439.036354 -439.080225  32.906 -1725.746386 -1736.119110 -1746.195022 -1603.924927
105843  gdb_105844               CNC12C(C)C1OC2=N       2.06436    1.611570    1.223500   1.7025   77.19 -0.2288  0.0194  0.2482  1129.8412  0.158611 -419.168624 -419.159461 -419.158516 -419.202580  33.864 -1790.258704 -1801.395106 -1812.063387 -1661.695288
105844  gdb_105845               CNC12C(C)C1OC2=O       2.07296    1.608900    1.221260   3.4568   72.09 -0.2329  0.0014  0.2344  1114.4224  0.146561 -439.071931 -439.062920 -439.061976 -439.105804  32.877 -1741.853915 -1752.197146 -1762.273058 -1619.975979
105845  gdb_105846               CNC12C(N)C1OC2=N       2.10600    1.613220    1.215990   1.0012   73.79 -0.2295  0.0153  0.2448  1107.0997  0.147948 -435.212180 -435.203261 -435.202317 -435.245757  33.342 -1668.986315 -1679.386649 -1689.462561 -1546.562446
105846  gdb_105847               CNC12C(N)C1OC2=O       2.09916    1.630220    1.229890   3.3384   68.75 -0.2272 -0.0008  0.2264  1085.4314  0.135630 -455.114017 -455.105111 -455.104166 -455.147790  32.461 -1619.659087 -1629.179026 -1638.661315 -1504.095775
105847  gdb_105848               CNC12C(O)C1CC2=O       2.06554    1.639650    1.191010   2.4601   73.76 -0.2215 -0.0048  0.2167  1111.8079  0.146433 -439.057863 -439.048752 -439.047808 -439.091919  33.506 -1733.026118 -1743.306598 -1753.382510 -1611.263017
105848  gdb_105849               CNC12C(O)C1NC2=O       2.13031    1.599360    1.271000   3.7591   69.25 -0.2152  0.0070  0.2222  1072.7974  0.135546 -455.112065 -455.103218 -455.102274 -455.145647  32.572 -1618.434190 -1627.991152 -1637.474068 -1502.751023
105849  gdb_105850               CNC12C(O)C1OC2=N       2.13008    1.627880    1.222170   1.5942   70.07 -0.2332  0.0109  0.2440  1084.3499  0.135225 -455.090627 -455.081922 -455.080977 -455.124032  32.412 -1604.981652 -1614.627720 -1624.110009 -1489.187416
105850  gdb_105851               CNC12C(O)C1OC2=O       2.14294    1.623420    1.222160   2.8924   65.11 -0.2381 -0.0077  0.2304  1068.3266  0.123179 -474.994217 -474.985670 -474.984726 -475.027567  31.397 -1556.754448 -1565.611110 -1574.501030 -1447.663263
105851  gdb_105852               COC12C(C)C1CC2=O       2.01651    1.638980    1.233030   2.9103   76.68 -0.2286 -0.0125  0.2161  1126.0804  0.157114 -423.005041 -422.995771 -422.994826 -423.039262  33.874 -1848.484009 -1859.553896 -1870.222176 -1720.447073
105852  gdb_105853               COC12C(C)C1NC2=N       2.06121    1.622330    1.273510   2.6988   77.81 -0.2288  0.0166  0.2454  1111.5151  0.158386 -419.160049 -419.150883 -419.149939 -419.193938  33.882 -1784.877814 -1796.012334 -1806.681242 -1656.272355
105853  gdb_105854               COC12C(C)C1NC2=O       2.06299    1.618640    1.272470   3.4126   72.68 -0.2326  0.0040  0.2366  1096.4291  0.146217 -439.062973 -439.053928 -439.052984 -439.096834  33.004 -1736.232689 -1746.554585 -1756.630497 -1614.347224
105854  gdb_105855               COC12C(C)C1OC2=N       2.08335    1.645920    1.251470   2.2486   73.71 -0.2514  0.0152  0.2667  1099.1383  0.145715 -439.040386 -439.031342 -439.030398 -439.074279  32.984 -1722.059144 -1732.381667 -1742.457579 -1600.193758
105855  gdb_105856               COC12C(C)C1OC2=O       2.08440    1.649950    1.246820   3.9309   68.61 -0.2566 -0.0031  0.2535  1084.1153  0.133659 -458.943356 -458.934444 -458.933499 -458.977289  31.974 -1673.442884 -1682.959685 -1692.441974 -1558.340163
105856  gdb_105857               COC12C(N)C1NC2=N       2.08571    1.627820    1.262150   1.7824   74.29 -0.2164  0.0135  0.2299  1090.5848  0.147361 -435.202190 -435.193038 -435.192093 -435.236206  33.573 -1662.717500 -1672.971624 -1683.046909 -1540.569108
105857  gdb_105858               COC12C(N)C1OC2=O       2.10704    1.671920    1.256360   3.7405   65.18 -0.2385 -0.0056  0.2329  1055.1858  0.122749 -474.985274 -474.976466 -474.975522 -475.019080  31.557 -1551.142635 -1559.835517 -1568.725437 -1442.337594
105858  gdb_105859               COC12C(O)C1CC2=O       2.10031    1.662300    1.251800   3.7718   69.72 -0.2303 -0.0109  0.2195  1071.5332  0.133633 -458.928824 -458.919918 -458.918974 -458.962612  32.519 -1664.323923 -1673.844489 -1683.327405 -1549.130213
105859  gdb_105860               COC12C(O)C1NC2=N       2.13400    1.650010    1.288330   3.4503   70.90 -0.2297  0.0160  0.2457  1059.4693  0.134907 -455.081740 -455.072923 -455.071979 -455.115312  32.494 -1599.404979 -1608.980767 -1618.463683 -1483.715538
105860  gdb_105861               COC12C(O)C1NC2=O       2.13691    1.645040    1.295950   4.2635   65.79 -0.2328  0.0025  0.2354  1042.3503  0.122628 -474.984335 -474.975599 -474.974655 -475.017989  31.661 -1550.553404 -1559.291467 -1568.181387 -1441.652982
105861  gdb_105862               COC12C(O)C1OC2=N       2.14636    1.664860    1.246690   1.2582   66.57 -0.2423  0.0068  0.2491  1054.1517  0.122213 -474.961953 -474.953309 -474.952365 -474.995475  31.592 -1536.508497 -1545.304291 -1554.194211 -1427.525244
105862  gdb_105863               COC12C(O)C1OC2=O       2.15092    1.666300    1.244310   2.9058   61.61 -0.2512 -0.0123  0.2389  1038.7612  0.110243 -494.865080 -494.856617 -494.855673 -494.898502  30.518 -1487.990756 -1496.011576 -1504.308500 -1385.682317
105863  gdb_105864               OCC12C(O)C1CC2=O       2.22449    1.549520    1.232630   4.6670   69.42 -0.2466 -0.0162  0.2304  1074.6478  0.134772 -458.939908 -458.931243 -458.930299 -458.973467  32.218 -1671.279233 -1680.951029 -1690.433945 -1555.941823
105864  gdb_105865               OCC12C(O)C1NC2=O       2.21321    1.557700    1.268900   2.8208   65.21 -0.2537 -0.0021  0.2517  1046.0467  0.123837 -474.998978 -474.990452 -474.989508 -475.032450  31.418 -1559.742018 -1568.611858 -1577.501778 -1450.727389
105865  gdb_105866               OCC12C(O)C1OC2=N       2.23929    1.518360    1.136860   1.0244   66.21 -0.2546  0.0086  0.2633  1096.1473  0.123102 -474.973017 -474.964462 -474.963518 -475.006663  31.636 -1543.451257 -1552.302899 -1561.192819 -1434.545815
105866  gdb_105867               OCC12C(O)C1OC2=O       2.25996    1.513380    1.137970   2.3344   61.23 -0.2694 -0.0108  0.2586  1077.9650  0.111146 -494.876367 -494.868004 -494.867060 -494.909958  30.524 -1495.073450 -1503.157021 -1511.453945 -1392.871060
105867  gdb_105868                CC1C2CC(C)C12CO       1.94323    1.409930    1.248320   1.4440   86.29 -0.2464  0.0688  0.3152  1222.0836  0.204896 -388.260540 -388.250562 -388.249617 -388.295056  37.686 -2144.802544 -2158.982993 -2172.023257 -1990.464823
105868  gdb_105869                CC1C2CC(O)C12CO       2.03132    1.420600    1.286060   1.5644   78.59 -0.2478  0.0582  0.3060  1159.9987  0.181767 -424.191554 -424.181979 -424.181035 -424.225758  36.147 -1965.179975 -1977.835577 -1989.690477 -1823.761410
105869  gdb_105870                CC1C2OC(C)C12CO       2.02922    1.408540    1.232710   1.4496   78.57 -0.2343  0.0637  0.2980  1184.5015  0.180925 -424.182426 -424.172767 -424.171822 -424.216710  36.088 -1959.452073 -1972.054964 -1983.909237 -1818.083708
105870  gdb_105871                CC1CC2C(O)C12CO       2.04528    1.423280    1.273520   2.5802   78.59 -0.2447  0.0708  0.3155  1160.5577  0.181643 -424.189769 -424.180225 -424.179281 -424.223730  36.243 -1964.059872 -1976.734926 -1988.589826 -1822.488821
105871  gdb_105872                CC1CC2N(C)C12CO       2.21740    1.374170    1.198450   2.7866   82.53 -0.2415  0.0758  0.3173  1203.1619  0.193532 -404.299909 -404.290396 -404.289451 -404.333721  36.287 -2020.902775 -2034.485834 -2046.933103 -1872.500661
105872  gdb_105873                CC1N2CC(C)C12CO       2.14951    1.415760    1.169770   2.0510   81.88 -0.2299  0.0741  0.3040  1211.2601  0.193694 -404.304113 -404.294430 -404.293486 -404.338325  36.583 -2023.540822 -2037.017206 -2049.465102 -1875.389713
105873  gdb_105874                CC1N2CC(O)C12CO       2.28250    1.408760    1.188830   1.3133   74.82 -0.2365  0.0573  0.2939  1155.7212  0.170172 -440.231370 -440.221960 -440.221016 -440.265331  35.326 -1841.560702 -1853.430663 -1864.692567 -1706.367026
105874  gdb_105875                CC1OC2C(O)C12CO       2.15613    1.424820    1.258780   0.9214   71.00 -0.2366  0.0596  0.2962  1121.8589  0.157804 -460.108527 -460.099409 -460.098465 -460.142265  34.349 -1776.746553 -1787.911193 -1798.580101 -1648.150506
105875  gdb_105876                CCC12C(C)C1CC2C       1.91395    1.385800    1.226160   0.2231   92.89 -0.2380  0.0777  0.3158  1280.8094  0.228228 -352.339936 -352.329726 -352.328782 -352.374598  39.060 -2330.957482 -2346.770081 -2360.996965 -2163.596439
105876  gdb_105877                CCC12C(C)C1CC2O       2.00614    1.405080    1.279870   1.3418   86.08 -0.2424  0.0710  0.3134  1213.6474  0.204791 -388.269021 -388.259086 -388.258142 -388.303429  37.735 -2150.124448 -2164.331879 -2177.372771 -1995.718956
105877  gdb_105878                CCC12C(C)C1OC2C       2.00436    1.395960    1.225550   1.6831   85.61 -0.2267  0.0744  0.3011  1237.8264  0.204141 -388.260931 -388.251001 -388.250057 -388.295395  37.496 -2145.047900 -2159.258469 -2172.299361 -1990.677549
105878  gdb_105879                CCC12C(C)N1CC2O       2.06685    1.414570    1.271420   1.7563   82.35 -0.2249  0.0581  0.2830  1193.8341  0.193194 -404.308126 -404.298321 -404.297377 -404.342524  36.911 -2026.059016 -2039.458843 -2051.906739 -1878.024623
105879  gdb_105880                CCC12C(CC1O)N2C       1.94112    1.655470    1.141360   1.9504   82.74 -0.2272  0.0707  0.2979  1201.4953  0.192612 -404.302010 -404.292154 -404.291209 -404.336515  37.005 -2022.221171 -2035.588995 -2048.036264 -1874.253921
105880  gdb_105881                CCC12C(O)C1CC2C       2.02060    1.401240    1.258730   1.3578   85.77 -0.2378  0.0777  0.3155  1218.1040  0.204873 -388.267649 -388.257780 -388.256836 -388.301932  37.686 -2149.263506 -2163.512353 -2176.553245 -1994.779575
105881  gdb_105882                CCC12C(O)C1CC2O       2.13171    1.418920    1.318650   2.7785   78.25 -0.2451  0.0652  0.3103  1149.2122  0.182235 -424.199944 -424.190709 -424.189765 -424.233563  35.674 -1970.444776 -1983.313731 -1995.168631 -1828.659117
105882  gdb_105883                CCC12C(O)C1OC2C       2.12945    1.406720    1.247850   1.8174   77.99 -0.2293  0.0661  0.2954  1177.7422  0.180895 -424.187129 -424.177652 -424.176708 -424.221205  35.882 -1962.403248 -1975.120346 -1986.975246 -1820.904361
105883  gdb_105884                CN1C2CC(O)C12CO       2.10497    1.474140    1.322420   0.8043   75.20 -0.2313  0.0533  0.2846  1115.6766  0.169861 -440.225536 -440.216068 -440.215124 -440.259824  35.319 -1837.899815 -1849.733380 -1860.995284 -1702.911334
105884  gdb_105885                COC12C(C)C1CC2C       1.92893    1.472690    1.277240   0.9500   85.89 -0.2372  0.0789  0.3161  1210.7595  0.204187 -388.254278 -388.244249 -388.243305 -388.288876  37.551 -2140.873083 -2155.021528 -2168.062420 -1986.586817
105885  gdb_105886                COC12C(C)C1CC2O       2.02512    1.486890    1.330860   1.1178   79.02 -0.2368  0.0701  0.3069  1145.7273  0.180734 -424.182791 -424.173061 -424.172117 -424.217051  36.259 -1959.681114 -1972.239452 -1984.094352 -1818.297689
105886  gdb_105887                COC12C(C)C1OC2C       2.03094    1.479280    1.274450   1.9994   78.71 -0.2272  0.0782  0.3054  1168.4194  0.180061 -424.172998 -424.163263 -424.162319 -424.207296  36.021 -1953.535918 -1966.091119 -1977.946019 -1812.176339
105887  gdb_105888                COC12C(O)C1CC2C       2.04043    1.484590    1.317210   0.9434   78.79 -0.2384  0.0740  0.3125  1147.5766  0.180703 -424.181635 -424.171957 -424.171013 -424.215788  36.224 -1958.955714 -1971.546682 -1983.401582 -1817.505145
105888  gdb_105889                COC12C(O)C1CC2O       2.15861    1.492430    1.375770   2.4004   71.23 -0.2327  0.0617  0.2944  1082.0460  0.157961 -460.112677 -460.103582 -460.102638 -460.146289  34.304 -1779.350715 -1790.529788 -1801.198696 -1650.675602
105889  gdb_105890                COC12C(O)C1OC2C       2.15512    1.484190    1.301090   1.3351   71.12 -0.2270  0.0639  0.2909  1109.9576  0.156829 -460.098340 -460.089069 -460.088124 -460.132184  34.419 -1770.354119 -1781.422750 -1792.091030 -1641.824588
105890  gdb_105891                OCC12C(O)C1CC2O       2.18176    1.413360    1.320600   2.2106   71.11 -0.2401  0.0540  0.2941  1100.8128  0.158656 -460.118714 -460.109679 -460.108735 -460.152407  34.405 -1783.138987 -1794.355710 -1805.024618 -1654.514702
105891  gdb_105892                CC1C2C3CC2C13CO       2.25637    1.744310    1.208790   1.3935   83.23 -0.2623  0.0703  0.3326  1109.8969  0.182151 -387.012722 -387.004095 -387.003151 -387.045773  33.481 -1989.637139 -2002.888246 -2014.743146 -1847.751079
105892  gdb_105893                CC1C2C3CN2C13CO       2.55158    1.623630    1.182850   1.5896   78.98 -0.2318  0.0628  0.2946  1102.8642  0.170988 -403.046223 -403.037874 -403.036930 -403.079235  32.414 -1862.055146 -1874.591521 -1885.853425 -1726.521988
105893  gdb_105894                CC1C2C3OC2C13CO       2.26865    1.734910    1.195540   1.1362   74.61 -0.2320  0.0601  0.2922  1079.3194  0.157955 -422.925992 -422.917551 -422.916606 -422.958998  32.266 -1798.880050 -1810.470142 -1821.138422 -1670.080691
105894  gdb_105895                CC1N2C3CC2C13CO       2.29708    1.745340    1.212520   2.9142   79.38 -0.2229  0.0644  0.2873  1090.7268  0.170397 -403.046072 -403.037528 -403.036583 -403.079130  32.820 -1861.960393 -1874.374403 -1885.635680 -1726.456099
105895  gdb_105896              CCC12C(C)C3C1CC23       2.06738    1.743890    1.174000   0.2463   89.90 -0.2748  0.0867  0.3615  1184.1639  0.205564 -351.093318 -351.084467 -351.083523 -351.126606  34.796 -2176.545087 -2191.433365 -2204.474258 -2021.692808
105896  gdb_105897              CCC12C(C)C3C1CN23       2.09411    1.805960    1.206790   1.6204   86.30 -0.2250  0.0822  0.3072  1147.3949  0.193929 -367.127162 -367.118425 -367.117481 -367.160331  34.040 -2049.178330 -2063.248964 -2075.696861 -1900.628752
105897  gdb_105898              CCC12C(C)C3C1OC23       2.08650    1.749280    1.169210   1.9920   81.79 -0.2267  0.0751  0.3018  1150.8993  0.181238 -387.006334 -386.997631 -386.996686 -387.039570  33.601 -1985.628611 -1998.832028 -2010.686301 -1843.858640
105898  gdb_105899              CCC12C(C)N3C1CC23       2.14298    1.718250    1.176810   1.9138   86.04 -0.2220  0.0827  0.3046  1165.8444  0.193743 -367.127184 -367.118369 -367.117425 -367.160524  34.182 -2049.192135 -2063.213824 -2075.661720 -1900.749861
105899  gdb_105900              CCC12C(O)C3C1CC23       2.10371    1.752470    1.183950   1.4413   82.34 -0.2477  0.0716  0.3193  1135.7210  0.182298 -387.019618 -387.011050 -387.010106 -387.052715  33.494 -1993.964441 -2007.252571 -2019.107471 -1852.107246
105900  gdb_105901              CCC12C(O)C3C1CN23       2.15299    1.818680    1.226250   1.1679   79.20 -0.2289  0.0649  0.2937  1094.7880  0.170474 -403.050997 -403.042513 -403.041569 -403.083964  32.784 -1865.050874 -1877.502535 -1888.764439 -1729.489478
105901  gdb_105902              CCC12C(O)C3C1OC23       2.15685    1.757430    1.189010   2.3786   74.75 -0.2280  0.0709  0.2989  1097.6582  0.157827 -422.931549 -422.923110 -422.922166 -422.964606  32.307 -1802.367118 -1813.958464 -1824.627372 -1673.599761
105902  gdb_105903              CCC12N(C)C3C1CC23       2.20919    1.767710    1.225440   1.0058   86.48 -0.2075  0.0882  0.2958  1134.0912  0.193697 -367.122544 -367.113855 -367.112911 -367.155591  34.074 -2046.280494 -2060.381248 -2072.829144 -1897.654359
105903  gdb_105904              CCC12N(C)C3C1NC23       2.22128    1.776070    1.224400   1.1120   82.69 -0.2115  0.0735  0.2850  1115.1921  0.182185 -383.155737 -383.147129 -383.146185 -383.188801  33.396 -1918.505229 -1931.767631 -1943.622531 -1776.267136
105904  gdb_105905              CCC12N(C)C3C1OC23       2.24306    1.761770    1.217810   1.5233   78.52 -0.2205  0.0663  0.2867  1101.9685  0.169045 -403.032817 -403.024227 -403.023283 -403.065937  32.958 -1853.642761 -1866.027906 -1877.289810 -1718.177373
105905  gdb_105906              OCC12N(C)C3C1NC23       2.52174    1.746580    1.239800   2.9299   75.47 -0.2240  0.0538  0.2778  1046.7090  0.159289 -419.076229 -419.068103 -419.067159 -419.108854  31.597 -1732.280010 -1744.067139 -1754.736047 -1602.881379
105906  gdb_105907              OCC12N(C)C3C1OC23       2.43497    1.759390    1.247860   1.5600   71.70 -0.2191  0.0561  0.2752  1032.9165  0.145665 -438.951009 -438.942657 -438.941713 -438.983837  31.673 -1665.974272 -1676.731031 -1686.806943 -1543.440589
105907  gdb_105908              COC12C(C)C3C1CC23       2.09277    1.897810    1.233390   1.1246   82.97 -0.2428  0.0905  0.3333  1109.7487  0.181848 -387.011169 -387.002559 -387.001615 -387.044250  33.174 -1988.662617 -2001.924392 -2013.779292 -1846.795383
105908  gdb_105909              COC12C(C)C3C1OC23       2.13373    1.882980    1.225780   2.6931   74.97 -0.2254  0.0748  0.3002  1077.8926  0.157321 -422.921011 -422.912515 -422.911571 -422.954197  32.027 -1795.754428 -1807.310006 -1817.978914 -1667.068020
105909  gdb_105910              COC12C(C)N3C1CC23       2.16837    1.865930    1.234790   1.6841   79.48 -0.2393  0.0866  0.3259  1092.2050  0.169995 -403.047482 -403.038892 -403.037948 -403.080699  32.533 -1862.845180 -1875.230325 -1886.492229 -1727.440661
105910  gdb_105911              COC12C(O)C3C1CC23       2.13403    1.902980    1.241140   1.0715   75.47 -0.2375  0.0722  0.3096  1062.4591  0.158558 -422.936395 -422.928068 -422.927124 -422.969324  31.872 -1805.408026 -1817.069654 -1827.738562 -1676.560348
105911  gdb_105912              COC12C(O)C3C1NC23       2.30973    1.857820    1.257730   1.7662   71.54 -0.2260  0.0567  0.2827  1028.2697  0.147045 -438.967023 -438.958804 -438.957860 -438.999842  31.233 -1676.023201 -1686.863419 -1696.939331 -1553.483871
105912  gdb_105913              COC12C(O)C3C1OC23       2.18425    1.881280    1.231630   1.3311   67.59 -0.2261  0.0582  0.2843  1031.6342  0.133871 -458.844104 -458.835822 -458.834877 -458.877258  30.844 -1611.161360 -1621.073493 -1630.555781 -1495.569810
105913  gdb_105914              OCC12C(O)C3C1CC23       2.42320    1.721100    1.231730   1.9610   75.08 -0.2545  0.0583  0.3128  1051.9524  0.159539 -422.941607 -422.933567 -422.932623 -422.974003  31.664 -1808.678603 -1820.520326 -1831.189234 -1679.496463
105914  gdb_105915              OCC12C(O)C3C1CN23       2.18108    1.846980    1.239430   1.1183   71.85 -0.2420  0.0592  0.3011  1039.5851  0.147494 -438.972378 -438.964311 -438.963367 -439.005018  31.106 -1679.383511 -1690.319111 -1700.395023 -1556.731857
105915  gdb_105916              OCC12C(O)C3C1OC23       2.45698    1.743680    1.238860   3.9183   67.61 -0.2342  0.0541  0.2883  1012.6221  0.134907 -458.852531 -458.844572 -458.843627 -458.884965  30.644 -1616.449379 -1626.564196 -1636.046485 -1500.406022
105916  gdb_105917              CCC12C3C1C1C3CC21       3.15391    1.556870    1.346340   0.1897   84.92 -0.2323  0.0894  0.3217  1053.0816  0.183859 -349.888586 -349.881074 -349.880130 -349.920510  30.815 -2048.416534 -2062.367942 -2074.222842 -1906.079295
105917  gdb_105918              CCC12C3C1C1C3CN21       3.23407    1.619520    1.396670   1.3995   81.14 -0.2155  0.0792  0.2947  1011.3912  0.172214 -365.923792 -365.916412 -365.915468 -365.955628  29.985 -1921.904445 -1935.049503 -1946.311407 -1785.889359
105918  gdb_105919              CCC12C3C1C1C3OC21       3.24120    1.589450    1.366950   1.7172   77.07 -0.2395  0.0836  0.3231  1009.3166  0.159832 -385.810299 -385.802977 -385.802032 -385.842274  29.335 -1862.957504 -1875.250406 -1885.918686 -1733.767206
105919  gdb_105920              CCC12C3C1N1C3CC21       3.26368    1.545950    1.348520   1.9399   80.86 -0.2155  0.0801  0.2956  1035.9705  0.172372 -365.927618 -365.920197 -365.919253 -365.959568  29.891 -1924.305294 -1937.424625 -1948.686529 -1788.361744
105920  gdb_105921              CCC12C3C1N1CC2C31       3.27981    1.559970    1.355920   1.7975   80.96 -0.2117  0.0769  0.2885  1029.4117  0.172275 -365.921146 -365.913752 -365.912808 -365.953029  29.905 -1920.244056 -1933.380329 -1944.642233 -1784.258463
105921  gdb_105922            CCC12C3C4C(CC14)N23       3.22246    1.609980    1.389740   1.6259   81.08 -0.2221  0.0795  0.3016  1015.9449  0.172291 -365.933376 -365.925991 -365.925047 -365.965226  29.936 -1927.918491 -1941.060412 -1952.322316 -1791.912190
105922  gdb_105923              CCC12C3C4CC1C4N23       3.60446    1.425640    1.326980   1.7404   80.96 -0.2236  0.0817  0.3053  1060.2742  0.172441 -365.936644 -365.929242 -365.928297 -365.968544  29.867 -1929.969190 -1943.100444 -1954.361720 -1793.994265
105923  gdb_105924              CCC12C3C4OC1C4N23       3.69829    1.438230    1.340020   0.3314   73.23 -0.2425  0.0608  0.3034  1019.6268  0.148305 -401.855439 -401.848266 -401.847322 -401.887257  28.397 -1742.679089 -1754.176309 -1764.252221 -1619.767646
105924  gdb_105925              COC12C3C1C1C3CC21       3.27955    1.634180    1.423710   1.0000   77.87 -0.2271  0.0921  0.3191   980.3116  0.159889 -385.800088 -385.792845 -385.791901 -385.831718  29.287 -1856.550010 -1868.892484 -1879.561392 -1727.143221
105925  gdb_105926              COC12C3C1C1C3OC21       3.37603    1.664800    1.443640   0.7588   70.12 -0.2296  0.0793  0.3090   938.0013  0.135827 -421.721089 -421.714038 -421.713094 -421.752742  27.826 -1670.644194 -1681.329417 -1690.812333 -1554.366776
105926  gdb_105927              COC12C3C1N1C3CC21       3.39713    1.621680    1.427760   2.3678   74.01 -0.2127  0.0789  0.2916   963.2047  0.148369 -401.838601 -401.831432 -401.830488 -401.870305  28.359 -1732.113093 -1743.612823 -1753.688735 -1609.130114
105927  gdb_105928              COC12C3C1N1CC2C31       3.41474    1.634780    1.435460   1.4311   73.86 -0.2080  0.0770  0.2850   957.0901  0.148321 -401.831541 -401.824440 -401.823496 -401.863084  28.358 -1727.682879 -1739.225280 -1749.301192 -1604.598871
105928  gdb_105929              OCC12C3C1C1C3CC21       3.72328    1.418200    1.315670   1.3744   78.28 -0.2307  0.0701  0.3008  1027.8272  0.160322 -385.807740 -385.800398 -385.799454 -385.839565  29.573 -1861.351709 -1873.632060 -1884.300968 -1732.067285
105929  gdb_105930              OCC12C3C1C1C3CN21       3.28537    1.661330    1.417170   1.6908   73.93 -0.2234  0.0612  0.2846   953.4613  0.149210 -401.844879 -401.837831 -401.836887 -401.876584  28.398 -1736.052594 -1747.628253 -1757.704165 -1613.070243
105930  gdb_105931              OCC12C3C1C1C3OC21       3.29993    1.615350    1.383090   2.6246   69.95 -0.2447  0.0739  0.3186   953.6024  0.136627 -421.731414 -421.724385 -421.723441 -421.763122  27.912 -1677.123224 -1687.822252 -1697.305168 -1560.880319
105931  gdb_105932              OCC12C3C1N1C3CC21       3.87614    1.419330    1.318400   2.7565   74.30 -0.2155  0.0630  0.2785  1007.9716  0.148880 -401.846466 -401.839228 -401.838284 -401.878298  28.619 -1737.048451 -1748.504883 -1758.580795 -1614.145793
105932  gdb_105933              OCC12C3C1N1CC2C31       3.34960    1.558380    1.363590   2.2223   73.83 -0.2180  0.0554  0.2734   980.6145  0.148882 -401.840965 -401.833752 -401.832807 -401.872848  28.632 -1733.596524 -1745.068644 -1755.143928 -1610.725869
105933  gdb_105934            OCC12C3C4C(CC14)N23       3.28179    1.638260    1.438200   2.2351   73.81 -0.2328  0.0741  0.3069   953.3260  0.149340 -401.855845 -401.848863 -401.847919 -401.887392  28.239 -1742.933858 -1754.550932 -1764.626844 -1619.852360
105934  gdb_105935              OCC12C3C4CC1C4N23       3.71334    1.437650    1.343290   2.1440   73.66 -0.2341  0.0716  0.3057  1002.0095  0.149417 -401.859064 -401.852052 -401.851108 -401.890656  28.236 -1744.953809 -1756.552058 -1766.627970 -1621.900549
105935  gdb_105936              OCC12C3C4NC1C4N23       3.75488    1.449520    1.352950   2.1144   70.03 -0.2277  0.0602  0.2879   979.2623  0.137975 -417.893786 -417.886910 -417.885966 -417.925299  27.519 -1618.138006 -1628.932415 -1638.415331 -1501.412546
105936  gdb_105937              OCC12C3C4OC1C4N23       3.80660    1.448550    1.353860   1.3973   66.00 -0.2516  0.0528  0.3044   962.8183  0.125251 -437.777121 -437.770338 -437.769393 -437.808618  26.779 -1557.200607 -1567.164822 -1576.054114 -1447.202671
105937  gdb_105938              CCC12C3C1C1CC3C21       4.07724    1.275980    1.214390   0.2798   85.68 -0.2290  0.0930  0.3219  1135.6333  0.183933 -349.889637 -349.882096 -349.881151 -349.921608  30.816 -2049.076046 -2063.009256 -2074.863529 -1906.768300
105938  gdb_105939              CCC12C3C1C1CC3N21       4.05243    1.344540    1.274100   1.5858   81.90 -0.2181  0.0870  0.3051  1085.0325  0.172418 -365.931896 -365.924459 -365.923514 -365.963805  29.938 -1926.989778 -1940.099068 -1951.360345 -1791.020500
105939  gdb_105940              CCC12C3C1C1OC3C21       4.24041    1.278570    1.219500   2.0119   77.37 -0.2412  0.0809  0.3221  1092.1008  0.159925 -385.810789 -385.803505 -385.802560 -385.842631  29.315 -1863.264984 -1875.581730 -1886.250011 -1733.991227
105940  gdb_105941              CCC12C3C1N1CC3C21       4.14714    1.308950    1.237440   1.6270   81.76 -0.2140  0.0825  0.2964  1103.0439  0.172334 -365.922408 -365.914979 -365.914035 -365.954369  29.914 -1921.035972 -1934.150283 -1945.412187 -1785.099325
105941  gdb_105942            CCC12C3C4CC(C14)N23       4.16648    1.330070    1.256050   1.6760   81.73 -0.2208  0.0819  0.3026  1091.4315  0.172254 -365.934638 -365.927189 -365.926245 -365.966598  29.980 -1928.710407 -1941.812168 -1953.074072 -1792.773133
105942  gdb_105943              COC12C3C1C1CC3C21       4.29686    1.337540    1.279930   1.0722   78.60 -0.2252  0.0941  0.3193  1056.2658  0.159980 -385.801550 -385.794267 -385.793322 -385.833283  29.294 -1857.467428 -1869.784802 -1880.453083 -1728.125273
105943  gdb_105944              COC12C3C1C1OC3C21       4.47710    1.339320    1.286980   1.9332   70.45 -0.2359  0.0772  0.3131  1013.1906  0.135867 -421.721084 -421.714058 -421.713114 -421.752667  27.831 -1670.641056 -1681.341967 -1690.824883 -1554.319713
105944  gdb_105945              COC12C3C1N1CC3C21       4.37628    1.372370    1.304300   0.4358   74.69 -0.2176  0.0788  0.2964  1024.5430  0.148334 -401.833607 -401.826443 -401.825499 -401.865281  28.418 -1728.979313 -1740.482180 -1750.558092 -1605.977509
105945  gdb_105946              OCC12C3C1C1CC3C21       4.22015    1.259940    1.204710   1.4885   78.38 -0.2384  0.0686  0.3071  1089.8097  0.160569 -385.809430 -385.802095 -385.801151 -385.841335  29.521 -1862.412199 -1874.696943 -1885.365851 -1733.177975
105946  gdb_105947              OCC12C3C1C1CC3N21       4.08702    1.368100    1.295310   2.3088   74.53 -0.2281  0.0697  0.2979  1023.5657  0.149351 -401.852592 -401.845510 -401.844566 -401.884333  28.346 -1740.892571 -1752.446894 -1762.522806 -1617.932810
105947  gdb_105948              OCC12C3C1C1OC3C21       4.77572    1.238900    1.223640   3.0205   70.66 -0.2415  0.0657  0.3072  1042.7775  0.136393 -421.729417 -421.722300 -421.721356 -421.761177  28.048 -1675.870089 -1686.513896 -1695.996812 -1559.659814
105948  gdb_105949              OCC12C3C1N1CC3C21       4.26016    1.308260    1.240410   2.1434   74.53 -0.2224  0.0703  0.2927  1049.7927  0.149073 -401.843341 -401.836217 -401.835273 -401.875028  28.504 -1735.087485 -1746.615453 -1756.691365 -1612.093839
105949  gdb_105950            OCC12C3C4CC(C14)N23       4.59330    1.301210    1.285790   2.7410   74.57 -0.2324  0.0735  0.3059  1031.9092  0.149531 -401.856453 -401.849552 -401.848608 -401.887731  28.079 -1743.315383 -1754.983286 -1765.059198 -1620.065086
105950  gdb_105951              CC12C3C1C1C3C21CO       2.61463    1.608520    1.233650   1.6710   78.66 -0.2201  0.0589  0.2790  1070.8083  0.157679 -385.777001 -385.768533 -385.767589 -385.810040  32.555 -1842.062710 -1853.636486 -1864.305394 -1713.540081
105951  gdb_105952              CC12C3C1N1C3C21CO       3.12577    1.505360    1.202850   2.9248   74.66 -0.2160  0.0583  0.2742  1062.7900  0.146926 -401.825018 -401.817049 -401.816104 -401.857377  30.893 -1723.589638 -1734.587361 -1744.662645 -1601.017677
105952  gdb_105953            CC12C3C4C(N13)C24CO       3.12349    1.476620    1.179810   2.8885   74.91 -0.2044  0.0565  0.2609  1076.3296  0.146119 -401.821148 -401.812792 -401.811847 -401.854113  31.549 -1721.161178 -1731.916055 -1741.991339 -1598.969488
105953  gdb_105954              CCC12C3C1N1C3C21C       3.04181    1.461070    1.166750   2.0755   81.69 -0.2040  0.0705  0.2745  1134.6215  0.169674 -365.902537 -365.894013 -365.893069 -365.935590  32.803 -1908.566741 -1920.993929 -1932.255833 -1773.315334
105954  gdb_105955            CCC12C3C4C(C13)C24C       2.93913    1.461910    1.160750   0.3877   85.84 -0.2104  0.0835  0.2938  1156.0735  0.181192 -349.856421 -349.847786 -349.846842 -349.889444  33.774 -2028.232707 -2041.479422 -2053.334322 -1886.585101
105955  gdb_105956            CCC12C3C4C(C13)C24O       3.03436    1.455340    1.167730   1.3633   78.39 -0.2128  0.0714  0.2842  1109.9748  0.157698 -385.777785 -385.769533 -385.768589 -385.810490  32.477 -1842.554677 -1854.263995 -1864.932903 -1713.822460
105956  gdb_105957            CCC12C3C4C(N13)C24C       3.02550    1.485780    1.179620   1.9311   81.90 -0.2042  0.0716  0.2758  1127.5445  0.169795 -365.902982 -365.894501 -365.893557 -365.935873  32.754 -1908.845982 -1921.300154 -1932.562058 -1773.492919
105957  gdb_105958            CCC12C3C4C(N13)C24O       3.12784    1.478800    1.186490   2.5781   74.52 -0.2045  0.0611  0.2656  1081.3214  0.146318 -401.823158 -401.815079 -401.814135 -401.855667  31.446 -1722.422471 -1733.351168 -1743.427080 -1599.944637
105958  gdb_105959              COC12C3C1N1C3C21C       3.04147    1.580670    1.234610   2.1227   75.04 -0.1966  0.0670  0.2636  1055.8997  0.145577 -401.810750 -401.802457 -401.801513 -401.843697  31.335 -1714.636340 -1725.430749 -1735.506661 -1592.433354
105959  gdb_105960            COC12C3C4C(C13)C24C       2.94193    1.581040    1.228390   0.7709   79.15 -0.1991  0.0838  0.2828  1077.1367  0.157142 -385.766053 -385.757652 -385.756708 -385.798981  32.280 -1835.192741 -1846.808560 -1857.477468 -1706.600459
105960  gdb_105961            COC12C3C4C(C13)C24O       3.06003    1.562000    1.232650   1.7742   71.61 -0.2021  0.0704  0.2724  1034.0680  0.133598 -421.685844 -421.677832 -421.676888 -421.718447  30.989 -1648.527639 -1658.609826 -1668.092742 -1532.846355
105961  gdb_105962            OCC12C3C4C(C13)C24O       3.11460    1.468370    1.179340   1.8786   71.56 -0.2135  0.0634  0.2768  1052.4259  0.134136 -421.696465 -421.688367 -421.687423 -421.729139  31.222 -1655.192412 -1665.220633 -1674.703549 -1539.555681
105962  gdb_105963            OCC12C3C4C(N13)C24O       3.23548    1.496840    1.209540   2.9384   67.35 -0.2162  0.0507  0.2669  1016.4571  0.123470 -437.744859 -437.737308 -437.736364 -437.776801  29.564 -1536.955911 -1546.438200 -1555.328120 -1427.237218
105963  gdb_105964            CC12C3C1C1(CO)C2N31       4.53398    1.155940    1.146860   2.9208   75.26 -0.2164  0.0593  0.2757  1139.1809  0.146913 -401.825600 -401.817643 -401.816699 -401.857894  30.919 -1723.954848 -1734.960101 -1745.036013 -1601.342100
105964  gdb_105965            CC12C3C4C1C4(CO)C23       4.18554    1.108750    1.103550   1.7650   79.31 -0.2205  0.0672  0.2877  1192.7269  0.157748 -385.777594 -385.769163 -385.768219 -385.810527  32.529 -1842.434822 -1854.031816 -1864.700724 -1713.845678
105965  gdb_105966            CC12C3C4C1C4(CO)N23       3.86303    1.216270    1.181340   2.3775   75.23 -0.2164  0.0622  0.2786  1122.0531  0.146391 -401.827553 -401.819370 -401.818425 -401.860314  31.427 -1725.180373 -1736.043809 -1746.119094 -1602.860671
105966  gdb_105967              CC12C3C4N1C2C34CO       4.43513    1.121080    1.114090   3.1892   76.00 -0.2095  0.0600  0.2695  1167.7001  0.146055 -401.822443 -401.814132 -401.813188 -401.855300  31.561 -1721.973802 -1732.756917 -1742.832829 -1599.714341
105967  gdb_105968            CC12C3C4N1C4(CO)C23       3.21507    1.404690    1.202690   2.1647   75.03 -0.2176  0.0616  0.2792  1084.9814  0.146511 -401.828452 -401.820331 -401.819387 -401.861142  31.301 -1725.744504 -1736.646845 -1746.722757 -1603.380249
105968  gdb_105969            CCC12C3C1C1(C)C2N31       4.27322    1.123930    1.112870   1.9626   82.61 -0.2051  0.0737  0.2788  1220.7118  0.169578 -365.903628 -365.895110 -365.894166 -365.936618  32.860 -1909.251353 -1921.682307 -1932.944211 -1773.960413
105969  gdb_105970            CCC12C3C4C1C4(C)C23       4.02826    1.119970    1.116200   0.1680   86.70 -0.2132  0.0880  0.3011  1240.4164  0.181084 -349.857693 -349.849051 -349.848107 -349.890740  33.829 -2029.030899 -2042.273221 -2054.128121 -1887.398352
105970  gdb_105971            CCC12C3C4C1C4(C)N23       3.90313    1.205600    1.163120   1.6099   82.55 -0.2071  0.0745  0.2816  1181.0899  0.169577 -365.906621 -365.898107 -365.897163 -365.939559  32.926 -1911.129488 -1923.562951 -1934.824855 -1775.805917
105971  gdb_105972            CCC12C3C4C1C4(O)C23       4.12512    1.124010    1.119620   1.5024   78.88 -0.2151  0.0753  0.2904  1184.2393  0.157473 -385.778955 -385.770679 -385.769735 -385.811648  32.634 -1843.288862 -1854.983120 -1865.652028 -1714.549116
105972  gdb_105973              CCC12C3C4N1C2C34C       4.28528    1.144150    1.127950   1.8815   82.53 -0.2048  0.0705  0.2753  1207.2584  0.169668 -365.903592 -365.895080 -365.894136 -365.936530  32.823 -1909.228763 -1921.663481 -1932.925385 -1773.905192
105973  gdb_105974              CCC12C3C4N1C2C34O       4.37899    1.149230    1.137530   0.7493   74.83 -0.2081  0.0630  0.2711  1149.8892  0.146250 -401.823816 -401.815768 -401.814824 -401.856255  31.464 -1722.835372 -1733.783522 -1743.859434 -1600.313612
105974  gdb_105975            CCC12C3C4N1C4(C)C23       3.84503    1.199410    1.173150   1.6113   82.66 -0.2074  0.0744  0.2818  1181.5841  0.169518 -365.907045 -365.898527 -365.897583 -365.939989  32.959 -1911.395552 -1923.826505 -1935.088409 -1776.075746
105975  gdb_105976            COC12C3C1C1(C)C2N31       4.51205    1.172550    1.169480   1.0183   75.66 -0.2077  0.0697  0.2774  1139.9677  0.145609 -401.814591 -401.806343 -401.805398 -401.847301  31.319 -1717.046602 -1727.869249 -1737.944534 -1594.694897
105976  gdb_105977            COC12C3C4C1C4(C)C23       4.16896    1.189970    1.162490   1.0193   79.50 -0.2016  0.0819  0.2834  1157.3052  0.157007 -385.766476 -385.758077 -385.757133 -385.799390  32.381 -1835.458177 -1847.075252 -1857.744160 -1706.857110
105977  gdb_105978            COC12C3C4C1C4(O)C23       4.32281    1.182380    1.171230   1.3023   72.05 -0.2195  0.0737  0.2932  1103.5501  0.133521 -421.691363 -421.683370 -421.682425 -421.723725  31.113 -1651.990861 -1662.084971 -1671.567259 -1536.158347
105978  gdb_105979            OCC12C3C4C1C4(O)C23       4.28701    1.111900    1.108410   1.7541   71.61 -0.2226  0.0635  0.2860  1136.2137  0.134134 -421.698668 -421.690618 -421.689673 -421.731231  31.317 -1656.574814 -1666.633156 -1676.115445 -1540.868430
105979  gdb_105980              OCC12C3C4N1C2C34O       4.63239    1.161240    1.155970   2.3326   67.62 -0.2198  0.0538  0.2736  1082.0637  0.123366 -437.745641 -437.738098 -437.737154 -437.777525  29.624 -1537.446623 -1546.933932 -1555.823852 -1427.691534
105980  gdb_105981            CC12C3C4C(N14)C23CO       2.77596    1.524770    1.193010   0.4362   74.92 -0.2136  0.0544  0.2679  1077.1309  0.146158 -401.822618 -401.814264 -401.813320 -401.855664  31.585 -1722.083616 -1732.839748 -1742.915660 -1599.942755
105981  gdb_105982            CC12C3C4C1C2(CO)N34       2.73778    1.586670    1.218850   2.3793   74.85 -0.2142  0.0594  0.2736  1061.7057  0.146514 -401.823935 -401.815730 -401.814786 -401.856799  31.301 -1722.910046 -1733.759676 -1743.835588 -1600.654977
105982  gdb_105983            CC12C3C4C3C1(CO)C24       2.64430    1.552520    1.186410   1.5762   78.86 -0.2199  0.0663  0.2862  1096.7095  0.157735 -385.776847 -385.768385 -385.767441 -385.809892  32.546 -1841.966073 -1853.543614 -1864.212522 -1713.447210
105983  gdb_105984            CC12C3C4C3C1(CO)N24       2.75582    1.617100    1.240510   2.2893   74.68 -0.2168  0.0620  0.2788  1048.2792  0.146587 -401.827770 -401.819676 -401.818732 -401.860386  31.281 -1725.316543 -1736.235827 -1746.311739 -1602.905852
105984  gdb_105985              CC12C3C4N3C1C24CO       2.68835    1.565350    1.188510   2.1959   74.96 -0.2132  0.0607  0.2739  1075.9395  0.146453 -401.820756 -401.812556 -401.811612 -401.853505  31.313 -1720.915195 -1731.767963 -1741.843875 -1598.587963
105985  gdb_105986            CCC12C3C4C(N14)C23C       2.68651    1.580130    1.213680   1.8912   82.28 -0.2054  0.0737  0.2791  1114.7601  0.169650 -365.903549 -365.895019 -365.894075 -365.936575  32.823 -1909.201780 -1921.625203 -1932.887107 -1773.933430
105986  gdb_105987            CCC12C3C4C(N14)C23O       2.73534    1.597090    1.229400   2.4200   74.94 -0.2050  0.0621  0.2672  1063.8552  0.146211 -401.824103 -401.816002 -401.815058 -401.856712  31.471 -1723.015467 -1733.930359 -1744.006271 -1600.600384
105987  gdb_105988            CCC12C3C4C1C2(C)N34       2.75084    1.526480    1.193680   1.9879   82.15 -0.2053  0.0730  0.2783  1126.7986  0.169550 -365.903240 -365.894682 -365.893738 -365.936342  32.868 -1909.007880 -1921.413733 -1932.675637 -1773.787220
105988  gdb_105989            CCC12C3C4C3C1(C)C24       2.61828    1.553030    1.186150   0.2701   86.21 -0.2122  0.0874  0.2996  1146.7202  0.181084 -349.857048 -349.848375 -349.847431 -349.890182  33.830 -2028.626155 -2041.849025 -2053.703925 -1887.048202
105989  gdb_105990            CCC12C3C4C3C1(C)N24       2.73393    1.588760    1.217990   1.6974   82.08 -0.2061  0.0742  0.2803  1109.2537  0.169500 -365.906306 -365.897765 -365.896820 -365.939350  32.968 -1910.931822 -1923.348343 -1934.609619 -1775.674767
105990  gdb_105991            CCC12C3C4C3C1(O)C24       2.67183    1.569720    1.203010   1.0979   78.82 -0.2154  0.0731  0.2885  1095.2966  0.157659 -385.778894 -385.770638 -385.769694 -385.811618  32.497 -1843.250584 -1854.957392 -1865.626300 -1714.530291
105991  gdb_105992              CCC12C3C4N3C1C24C       2.65508    1.561940    1.183860   2.2251   82.12 -0.2030  0.0699  0.2729  1128.9608  0.169612 -365.900046 -365.891488 -365.890544 -365.933203  32.766 -1907.003616 -1919.409469 -1930.671373 -1771.817470
105992  gdb_105993              CCC12C3C4N3C1C24O       2.71271    1.578680    1.201610   1.2325   74.73 -0.2061  0.0614  0.2675  1077.2460  0.146255 -401.820814 -401.812709 -401.811765 -401.853518  31.351 -1720.951590 -1731.863972 -1741.939884 -1598.596120
105993  gdb_105994            COC12C3C4C1C2(C)N34       2.77340    1.649660    1.269070   2.3753   75.53 -0.2032  0.0702  0.2734  1046.2018  0.145604 -401.814671 -401.806374 -401.805430 -401.847489  31.327 -1717.096802 -1727.888702 -1737.964614 -1594.812868
105994  gdb_105995            COC12C3C4C3C1(C)C24       2.64353    1.679890    1.260760   0.8799   79.51 -0.2129  0.0862  0.2991  1065.9517  0.157173 -385.769697 -385.761291 -385.760347 -385.802540  32.270 -1837.479384 -1849.092065 -1859.760973 -1708.833764
105995  gdb_105996            COC12C3C4C3C1(O)C24       2.72122    1.682490    1.274060   2.0230   72.16 -0.2139  0.0697  0.2836  1018.6181  0.133623 -421.688583 -421.680593 -421.679649 -421.720969  31.002 -1650.246386 -1660.342378 -1669.825294 -1534.428932
105996  gdb_105997              COC12C3C4N3C1C24C       2.67839    1.693470    1.260520   1.3882   75.38 -0.2054  0.0677  0.2731  1047.0511  0.145724 -401.811516 -401.803233 -401.802289 -401.844370  31.172 -1715.117011 -1725.917696 -1735.993608 -1592.855668
105997  gdb_105998              COC12C3C4N3C1C24O       2.76058    1.696560    1.275300   0.7115   68.04 -0.2080  0.0588  0.2668   999.4929  0.122252 -437.729484 -437.721655 -437.720711 -437.761844  29.808 -1527.307960 -1536.615801 -1545.505721 -1417.851565
105998  gdb_105999            OCC12C3C4C(N14)C23O       2.78765    1.603430    1.234160   3.0044   67.58 -0.2138  0.0556  0.2694  1010.9861  0.123017 -437.744187 -437.736389 -437.735445 -437.776692  29.977 -1536.534225 -1545.861519 -1554.751439 -1427.168819
105999  gdb_106000            OCC12C3C4C3C1(O)C24       2.70919    1.584820    1.212740   0.8370   72.13 -0.2192  0.0667  0.2859  1041.3026  0.134213 -421.697943 -421.689911 -421.688967 -421.730516  31.182 -1656.119870 -1666.189507 -1675.672423 -1540.419761
106000  gdb_106001              OCC12C3C4N3C1C24O       2.74861    1.582090    1.206520   2.2252   67.62 -0.2161  0.0547  0.2708  1024.3914  0.123033 -437.741236 -437.733463 -437.732519 -437.773580  29.930 -1534.682446 -1544.025428 -1552.915348 -1425.216011
106001  gdb_106002              CCC12C3C4C1CC2N34       3.29591    1.578830    1.380120   2.0372   80.77 -0.2197  0.0776  0.2973  1017.6415  0.172302 -365.930905 -365.923538 -365.922594 -365.962657  29.959 -1926.367916 -1939.521132 -1950.783036 -1790.300120
106002  gdb_106003              CCC12C3C4C3C1CC24       3.20046    1.579020    1.377740   0.2895   84.75 -0.2317  0.0872  0.3188  1037.1110  0.183893 -349.888850 -349.881372 -349.880428 -349.920645  30.882 -2048.582197 -2062.554940 -2074.409840 -1906.164009
106003  gdb_106004              CCC12C3C4C3C1OC24       3.32510    1.611090    1.396130   1.7805   76.92 -0.2402  0.0847  0.3249   995.1246  0.159818 -385.811765 -385.804455 -385.803510 -385.843624  29.414 -1863.877433 -1876.177864 -1886.846144 -1734.614344
106004  gdb_106005              CCC12C3C4C3N1CC24       3.32983    1.616210    1.421290   1.4415   80.88 -0.2141  0.0813  0.2954  1001.4497  0.172346 -365.924346 -365.917040 -365.916096 -365.955971  29.999 -1922.252085 -1935.443579 -1946.705483 -1786.104595
106005  gdb_106006              CCC12C3CC1C1C3N21       3.11490    1.589230    1.423010   1.6660   80.77 -0.2248  0.0835  0.3083  1017.9029  0.172371 -365.938588 -365.931165 -365.930221 -365.970419  29.964 -1931.189068 -1944.307144 -1955.569048 -1795.170845
106006  gdb_106007              CCC12C3OC1C1C3N21       3.30787    1.641710    1.411960   0.5484   72.95 -0.2434  0.0620  0.3053   972.9996  0.148205 -401.857452 -401.850230 -401.849286 -401.889384  28.474 -1743.942265 -1755.408737 -1765.484649 -1621.102358
106007  gdb_106008              COC12C3C4C1CC2N34       3.33707    1.689180    1.462940   2.2622   73.96 -0.2115  0.0763  0.2878   945.0549  0.148376 -401.844902 -401.837806 -401.836862 -401.876374  28.426 -1736.067027 -1747.612565 -1757.688477 -1612.938466
106008  gdb_106009              COC12C3C4C3C1CC24       3.24111    1.689320    1.460040   0.8936   77.74 -0.2170  0.0877  0.3047   964.2617  0.160029 -385.803444 -385.796257 -385.795313 -385.834898  29.342 -1858.655930 -1871.033545 -1881.702453 -1729.138700
106009  gdb_106010              COC12C3C4C3C1OC24       3.36006    1.717920    1.473230   0.6646   70.01 -0.2307  0.0772  0.3079   925.3411  0.136043 -421.726246 -421.719258 -421.718314 -421.757668  27.837 -1673.880258 -1684.605014 -1694.087930 -1557.457885
106010  gdb_106011              OCC12C3C4C1CC2N34       3.37617    1.615720    1.410210   2.7931   74.15 -0.2202  0.0593  0.2795   958.0705  0.148819 -401.851159 -401.843957 -401.843013 -401.882825  28.687 -1739.993351 -1751.472373 -1761.548285 -1616.986527
106011  gdb_106012              OCC12C3C4C3C1CC24       3.27565    1.614050    1.406200   1.5292   78.07 -0.2319  0.0669  0.2988   978.4012  0.160423 -385.809219 -385.801905 -385.800961 -385.840923  29.611 -1862.279795 -1874.577716 -1885.246624 -1732.919442
106012  gdb_106013              OCC12C3C4C3C1OC24       3.41377    1.653580    1.434180   2.5437   69.61 -0.2514  0.0655  0.3169   930.4050  0.136549 -421.732053 -421.724978 -421.724033 -421.763735  28.050 -1677.524202 -1688.194365 -1697.676654 -1561.264982
106013  gdb_106014              OCC12C3C4C3N1CC24       3.39412    1.662420    1.466650   2.0005   73.59 -0.2243  0.0666  0.2909   936.5038  0.149493 -401.846587 -401.839702 -401.838758 -401.877890  28.217 -1737.124380 -1748.802322 -1758.878234 -1613.889770
106014  gdb_106015              OCC12C3CC1C1C3N21       3.17839    1.621710    1.441230   2.2450   73.53 -0.2348  0.0663  0.3011   960.0004  0.149445 -401.860003 -401.853012 -401.852068 -401.891464  28.267 -1745.543040 -1757.154467 -1767.230379 -1622.407577
106015  gdb_106016              OCC12C3NC1C1C3N21       3.35333    1.679150    1.451360   2.9875   69.90 -0.2388  0.0465  0.2853   922.9600  0.137869 -417.899397 -417.892377 -417.891432 -417.931106  27.685 -1621.658959 -1632.363007 -1641.845296 -1505.056491
106016  gdb_106017              OCC12C3OC1C1C3N21       3.28700    1.623520    1.436010   1.3223   65.92 -0.2515  0.0493  0.3008   926.9805  0.125263 -437.778294 -437.771519 -437.770575 -437.809708  26.811 -1557.936675 -1567.905910 -1576.795830 -1447.886656
106017  gdb_106018             CCC12C3C(CN13)C2=O       2.85265    1.594490    1.206890   2.0718   75.66 -0.2334 -0.0067  0.2268  1066.1480  0.147559 -401.904321 -401.896362 -401.895417 -401.936957  30.396 -1773.352984 -1784.356982 -1794.432267 -1650.954844
106018  gdb_106019             CCC12C3CC(C13)C2=O       2.60643    1.572730    1.226840   3.2834   79.16 -0.2316  0.0117  0.2432  1091.4133  0.159395 -385.868656 -385.860529 -385.859585 -385.901584  31.221 -1899.577047 -1911.364804 -1922.033712 -1770.984765
106019  gdb_106020             CCC12C3CC(N13)C2=O       2.67324    1.584180    1.225640   2.8081   75.85 -0.2437 -0.0109  0.2328  1073.3423  0.147820 -401.916570 -401.908541 -401.907596 -401.949557  30.299 -1781.039342 -1791.999414 -1802.074699 -1658.861457
106020  gdb_106021             CCC12C3CN(C13)C2=O       2.70993    1.581750    1.246360   4.1970   75.16 -0.2395  0.0024  0.2419  1062.5263  0.147642 -401.904588 -401.896570 -401.895625 -401.937537  30.325 -1773.520529 -1784.487504 -1794.562788 -1651.318799
106021  gdb_106022             CCC12C3OC(C13)C2=O       2.66666    1.582220    1.238390   3.4183   71.64 -0.2266 -0.0030  0.2235  1051.3048  0.134818 -421.775223 -421.767261 -421.766317 -421.808203  29.963 -1704.613766 -1714.727328 -1724.210244 -1589.169053
106022  gdb_106023             CNC12C3NC(C13)C2=O       2.62873    1.646580    1.249170   3.2924   72.77 -0.2105  0.0100  0.2205  1036.7765  0.136521 -417.933413 -417.925464 -417.924519 -417.966119  30.118 -1643.004305 -1653.125397 -1662.607686 -1527.027464
106023  gdb_106024             CNC12C3OC(C13)C2=O       2.64931    1.645090    1.247090   2.8493   68.96 -0.2169 -0.0001  0.2168  1022.0100  0.123523 -437.812652 -437.804760 -437.803816 -437.845395  29.493 -1579.496629 -1588.764937 -1597.654857 -1470.280570
106024  gdb_106025             COC12C3CC(C13)C2=O       2.64058    1.681330    1.273590   3.1458   72.38 -0.2280  0.0036  0.2316  1023.4900  0.135213 -421.776934 -421.769009 -421.768065 -421.809754  29.758 -1705.687434 -1715.824214 -1725.307130 -1590.142319
106025  gdb_106026             COC12C3CN(C13)C2=N       2.73578    1.695110    1.294940   2.6888   73.76 -0.2341  0.0141  0.2483  1009.6662  0.135880 -417.914895 -417.907051 -417.906107 -417.947483  29.654 -1631.384093 -1641.571074 -1651.053990 -1515.333206
106026  gdb_106027             COC12C3CN(C13)C2=O       2.74863    1.686860    1.295810   4.0676   68.64 -0.2359 -0.0058  0.2301   994.8365  0.123563 -437.813113 -437.805348 -437.804404 -437.845737  28.809 -1579.785910 -1589.133912 -1598.023832 -1470.495178
106027  gdb_106028             COC12C3NC(C13)C2=O       2.66871    1.693710    1.284270   3.5474   68.72 -0.2181 -0.0004  0.2177  1000.7622  0.123652 -437.803805 -437.795988 -437.795043 -437.836579  29.143 -1573.945057 -1583.260428 -1592.149720 -1464.748451
106028  gdb_106029             COC12C3OC(C13)C2=O       2.69059    1.690940    1.282200   2.8090   64.80 -0.2199 -0.0109  0.2090   985.9742  0.110667 -457.682273 -457.674516 -457.673572 -457.715058  28.520 -1509.953571 -1518.418040 -1526.714964 -1407.501432
106029  gdb_106030             OCC12C3C(CN13)C2=O       2.98841    1.622510    1.226950   2.7586   68.33 -0.2434 -0.0150  0.2284  1002.9371  0.124546 -437.824675 -437.817158 -437.816214 -437.856851  28.680 -1587.041170 -1596.544793 -1605.434713 -1477.469313
106030  gdb_106031             OCC12C3CC(C13)C2=O       2.72770    1.580960    1.236450   3.1681   71.94 -0.2408  0.0013  0.2420  1035.1258  0.136221 -421.788670 -421.780830 -421.779886 -421.822067  29.652 -1713.051879 -1723.241998 -1732.724914 -1597.868837
106031  gdb_106032             OCC12C3CC(N13)C2=O       2.74236    1.620910    1.165270   2.0349   69.12 -0.2460 -0.0118  0.2342  1037.9408  0.124161 -437.833981 -437.826094 -437.825150 -437.866911  29.118 -1592.880768 -1602.152214 -1611.042134 -1483.782054
106032  gdb_106033             OCC12C3CN(C13)C2=O       2.75195    1.584300    1.244600   3.0161   68.01 -0.2454 -0.0053  0.2401  1015.5282  0.124395 -437.823964 -437.816216 -437.815272 -437.856956  28.882 -1586.595011 -1595.953680 -1604.843600 -1477.535201
106033  gdb_106034             OCC12C3NC(C13)C2=O       2.67143    1.587070    1.234530   3.6923   68.35 -0.2284 -0.0009  0.2275  1021.6600  0.124504 -437.815497 -437.807710 -437.806766 -437.848824  29.182 -1581.281892 -1590.616088 -1599.506008 -1472.432298
106034  gdb_106035             OCC12C3OC(C13)C2=O       2.71987    1.586000    1.237670   2.9844   64.48 -0.2343 -0.0121  0.2222  1003.2384  0.111561 -457.694349 -457.686657 -457.685712 -457.727536  28.495 -1517.531370 -1526.036627 -1534.332924 -1415.331489
106035  gdb_106036                CC1C2CC3C2C13CO       2.48950    1.530960    1.217820   1.6184   81.69 -0.2443  0.0615  0.3058  1119.9144  0.182761 -387.036771 -387.028120 -387.027176 -387.069966  33.621 -2004.728103 -2017.964150 -2029.819050 -1862.932404
106036  gdb_106037                CC1C2CC3N2C13CO       2.76344    1.502150    1.169370   2.4605   77.80 -0.2443  0.0678  0.3121  1115.5630  0.172031 -403.091576 -403.083382 -403.082438 -403.124113  32.106 -1890.514562 -1903.148201 -1914.410105 -1754.683336
106037  gdb_106038                CC1C2CN3C2C13CO       2.48365    1.617270    1.280470   2.2068   77.81 -0.2408  0.0799  0.3207  1071.6979  0.171376 -403.079204 -403.070769 -403.069825 -403.112478  32.442 -1882.751021 -1895.233430 -1906.495334 -1747.382269
106038  gdb_106039                CC1C2OC3C2C13CO       2.57053    1.550310    1.238400   2.1720   74.07 -0.2301  0.0557  0.2858  1073.1142  0.158337 -422.951340 -422.942868 -422.941924 -422.984497  32.293 -1814.786148 -1826.356787 -1837.025695 -1686.081542
106039  gdb_106040                CC1N2CC3C2C13CO       2.59970    1.548720    1.235920   2.4305   78.50 -0.2181  0.0654  0.2835  1090.1115  0.170990 -403.064469 -403.055928 -403.054984 -403.097625  32.786 -1873.504676 -1885.920569 -1897.182473 -1738.061878
106040  gdb_106041              CCC12C3C(CN13)C2C       2.62481    1.562950    1.155080   1.6099   85.42 -0.2302  0.0821  0.3123  1157.9909  0.194526 -367.154812 -367.146177 -367.145233 -367.187891  33.958 -2066.528954 -2080.663594 -2093.111490 -1917.922900
106041  gdb_106042              CCC12C3C(CN13)C2O       2.75771    1.577830    1.179550   1.1094   78.18 -0.2310  0.0615  0.2925  1102.1191  0.171092 -403.079597 -403.071264 -403.070320 -403.112292  32.707 -1882.997632 -1895.544047 -1906.805951 -1747.265553
106042  gdb_106043              CCC12C3CC(C13)C2C       2.56086    1.474990    1.171030   0.2786   88.95 -0.2377  0.0879  0.3255  1190.3718  0.206132 -351.116377 -351.107517 -351.106572 -351.149654  34.920 -2191.014817 -2205.897448 -2218.937712 -2036.155636
106043  gdb_106044              CCC12C3CC(C13)C2O       2.54591    1.546420    1.240500   1.5897   81.43 -0.2473  0.0741  0.3214  1114.3551  0.182898 -387.047246 -387.038746 -387.037802 -387.080123  33.556 -2011.301259 -2024.632061 -2036.486961 -1869.306013
106044  gdb_106045              CCC12C3CC(C1C)N23       2.57358    1.514790    1.189070   1.6680   85.01 -0.2353  0.0823  0.3176  1162.4411  0.194699 -367.169188 -367.160410 -367.159466 -367.202519  34.001 -2075.550023 -2089.594930 -2102.042826 -1927.102102
106045  gdb_106046              CCC12C3CC(C1O)N23       2.67952    1.521750    1.211220   1.5177   78.29 -0.2416  0.0644  0.3060  1111.1152  0.171285 -403.096428 -403.087931 -403.086987 -403.129535  32.718 -1893.559236 -1906.002739 -1917.264643 -1758.085690
106046  gdb_106047              CCC12C3CN(C13)C2C       2.65435    1.479530    1.182310   1.7875   85.17 -0.2164  0.0842  0.3006  1164.7299  0.194410 -367.144790 -367.136039 -367.135095 -367.178024  34.136 -2060.240059 -2074.301908 -2086.749804 -1911.731269
106047  gdb_106048              CCC12C3OC(C13)C2C       2.65996    1.473220    1.179460   1.8155   81.22 -0.2238  0.0840  0.3077  1149.0796  0.181634 -387.031811 -387.023100 -387.022156 -387.065125  33.636 -2001.615658 -2014.814055 -2026.668955 -1859.894633
106048  gdb_106049              CCC12C3OC(C13)C2O       2.65569    1.571280    1.268440   2.0970   73.79 -0.2336  0.0746  0.3082  1063.6132  0.159137 -422.963784 -422.955715 -422.954770 -422.996358  31.631 -1822.594870 -1834.418395 -1845.086676 -1693.524427
106049  gdb_106050              COC12C3CC(C13)C2C       2.60129    1.575710    1.228840   1.2160   82.00 -0.2264  0.0902  0.3165  1115.6205  0.182078 -387.029190 -387.020550 -387.019606 -387.062292  33.419 -1999.970957 -2013.213907 -2025.068807 -1858.116900
106050  gdb_106051              COC12C3CC(C13)C2O       2.60731    1.649350    1.309680   1.2561   74.98 -0.2348  0.0741  0.3089  1039.4333  0.158758 -422.958136 -422.949799 -422.948855 -422.990894  32.115 -1819.050700 -1830.706052 -1841.374960 -1690.095718
106051  gdb_106052              COC12C3CN(C13)C2C       2.58834    1.623150    1.280310   2.0356   78.23 -0.2149  0.0829  0.2979  1073.1375  0.170512 -403.056329 -403.047862 -403.046918 -403.089256  32.550 -1868.396752 -1880.859081 -1892.120985 -1732.810255
106052  gdb_106053              COC12C3OC(C13)C2C       2.70783    1.577810    1.239850   2.5001   74.30 -0.2246  0.0798  0.3044  1073.1383  0.157740 -422.943691 -422.935262 -422.934318 -422.976671  32.054 -1809.986332 -1821.583953 -1832.252861 -1681.170657
106053  gdb_106054              COC12C3OC(C13)C2O       2.70415    1.661840    1.326290   1.1529   66.70 -0.2216  0.0703  0.2919   994.8773  0.135002 -458.873876 -458.865995 -458.865051 -458.906361  30.182 -1629.843558 -1640.007322 -1649.490238 -1513.832205
106054  gdb_106055              OCC12C3C(CN13)C2O       2.89223    1.603050    1.206270   1.9633   70.76 -0.2387  0.0556  0.2943  1036.0374  0.148253 -439.002080 -438.994188 -438.993244 -439.034273  30.890 -1698.021784 -1709.067197 -1719.143109 -1575.089633
106055  gdb_106056              OCC12C3CC(C13)C2O       2.65567    1.590550    1.279390   2.0822   74.46 -0.2438  0.0616  0.3054  1042.8840  0.159882 -422.968779 -422.960670 -422.959726 -423.001326  31.853 -1825.729278 -1837.527702 -1848.196610 -1696.641891
106056  gdb_106057              OCC12C3CC(C1O)N23       2.70972    1.543140    1.221950   0.8646   70.84 -0.2519  0.0647  0.3166  1054.6628  0.148227 -439.019053 -439.010897 -439.009953 -439.051836  31.144 -1708.672494 -1719.552245 -1729.628157 -1586.110574
106057  gdb_106058              OCC12C3OC(C13)C2O       2.73151    1.613730    1.300220   2.4295   66.62 -0.2429  0.0630  0.3059   997.6914  0.136094 -458.884791 -458.877110 -458.876166 -458.917063  29.948 -1636.692819 -1646.982084 -1656.465000 -1520.547806
106058  gdb_106059              CC12CC3C(C1)C23CO       2.70363    1.380310    1.219690   1.6651   82.77 -0.2298  0.0697  0.2994  1144.7590  0.182357 -387.040205 -387.031404 -387.030460 -387.073479  33.995 -2006.882969 -2020.024890 -2031.879790 -1865.136843
106059  gdb_106060              CC12CC3C(O1)C23CO       2.44800    1.582700    1.316480   1.4706   74.92 -0.2299  0.0706  0.3005  1058.8194  0.158203 -422.961043 -422.952545 -422.951601 -422.994083  32.615 -1820.874868 -1832.429191 -1843.098099 -1692.096844
106060  gdb_106061              CC12CC3N(C1)C23CO       2.83274    1.401550    1.242950   2.7568   78.54 -0.2382  0.0707  0.3088  1110.0999  0.171367 -403.084937 -403.076599 -403.075655 -403.117613  32.584 -1886.348530 -1898.891807 -1910.153711 -1750.604528
106061  gdb_106062              CCC12C3CC1(C)CC23       2.64221    1.371490    1.209150   0.5137   89.62 -0.2308  0.0888  0.3196  1201.1404  0.205907 -351.121649 -351.112692 -351.111748 -351.154963  35.236 -2194.323044 -2209.144807 -2222.185699 -2039.487081
106062  gdb_106063              CCC12C3CC1(C)CN23       2.73486    1.389600    1.223330   1.8076   85.86 -0.2264  0.0825  0.3089  1173.5052  0.194207 -367.163201 -367.154343 -367.153399 -367.196452  34.421 -2071.793127 -2085.787833 -2098.235729 -1923.295005
106063  gdb_106064              CCC12C3CC1(C)OC23       2.41696    1.551470    1.294440   1.8130   82.04 -0.2223  0.0806  0.3029  1118.0497  0.181470 -387.039359 -387.030585 -387.029641 -387.072609  34.020 -2006.352096 -2019.510960 -2031.365860 -1864.590910
106064  gdb_106065              CCC12C3CC1(O)CC23       2.38260    1.580930    1.331720   0.8352   82.27 -0.2292  0.0737  0.3029  1096.3092  0.182119 -387.047636 -387.038831 -387.037886 -387.080912  34.207 -2011.545988 -2024.685399 -2036.539671 -1869.801117
106065  gdb_106066              CCC12C3CC1(O)CN23       2.43222    1.612910    1.339780   1.9270   78.44 -0.2225  0.0660  0.2886  1070.6236  0.170373 -403.087798 -403.079071 -403.078127 -403.121143  33.397 -1888.143833 -1900.443009 -1911.704913 -1752.819635
106066  gdb_106067              COC12C3CC1(C)CC23       2.64216    1.479470    1.286400   0.8813   82.76 -0.2106  0.0927  0.3033  1120.3505  0.181806 -387.029674 -387.020916 -387.019972 -387.062971  33.781 -2000.274671 -2013.443575 -2025.298475 -1858.542979
106067  gdb_106068              COC12C3CC1(C)OC23       2.49077    1.612670    1.351860   1.0854   75.30 -0.2239  0.0793  0.3032  1053.4165  0.157469 -422.949830 -422.941255 -422.940311 -422.982933  32.530 -1813.838610 -1825.344615 -1836.013523 -1685.100118
106068  gdb_106069              COC12C3CC1(O)CC23       2.43187    1.655680    1.388790   1.5249   75.32 -0.2247  0.0694  0.2941  1032.3326  0.158081 -422.956387 -422.947804 -422.946859 -422.989477  32.729 -1817.953186 -1829.454171 -1840.122452 -1689.206537
106069  gdb_106070              OCC12C3CC1(O)CC23       2.42134    1.639390    1.366510   2.3353   74.89 -0.2392  0.0608  0.2999  1029.8996  0.159134 -422.969105 -422.960686 -422.959741 -423.002149  32.575 -1825.933846 -1837.537742 -1848.206023 -1697.158331
106070  gdb_106071              OCC12C3CC1(O)CN23       2.46014    1.682640    1.374150   3.4079   71.19 -0.2294  0.0524  0.2818  1004.6930  0.147302 -439.007627 -438.999294 -438.998350 -439.040573  31.817 -1701.502576 -1712.271258 -1722.347170 -1579.042940
106071  gdb_106072               CCC12C3CC1=CCC23       2.58760    1.574760    1.351270   0.8189   89.28 -0.2055 -0.0283  0.1772  1086.4837  0.182835 -349.861842 -349.853738 -349.852794 -349.894374  32.317 -2031.634434 -2045.214356 -2057.069256 -1889.678720
106072  gdb_106073               CCC12C3CC1=CCN23       2.70630    1.601440    1.392690   0.7314   85.13 -0.2074 -0.0424  0.1649  1049.5072  0.170917 -365.894462 -365.886459 -365.885515 -365.926897  31.695 -1903.499606 -1916.253726 -1927.515630 -1767.860398
106073  gdb_106074               CCC12C3CC=C1CN23       3.12331    1.464700    1.288450   0.7242   86.07 -0.2065 -0.0337  0.1729  1083.9123  0.171059 -365.898731 -365.890725 -365.889781 -365.931074  31.718 -1906.178442 -1918.930680 -1930.192584 -1770.481503
106074  gdb_106075               CCC12C3CN=C1OC23       3.00897    1.484510    1.339040   3.8736   76.53 -0.2145 -0.0546  0.1600  1042.4190  0.145944 -401.814318 -401.806290 -401.805346 -401.847072  30.814 -1716.875292 -1727.835991 -1737.911903 -1594.551197
106075  gdb_106076               CNC12C3CN=C1OC23       3.06933    1.529680    1.356530   4.4225   73.95 -0.2044 -0.0553  0.1491  1008.4644  0.134461 -417.848421 -417.840495 -417.839551 -417.880897  30.435 -1589.671060 -1599.806585 -1609.289501 -1473.549892
106076  gdb_106077               COC12C3CC1=CCC23       2.66121    1.670680    1.418620   1.1360   82.33 -0.2085 -0.0350  0.1735  1014.8303  0.158807 -385.771876 -385.764000 -385.763056 -385.804193  30.854 -1838.846726 -1850.791987 -1861.460895 -1709.871036
106077  gdb_106078               COC12C3CN=C1NC23       3.03942    1.573630    1.381460   3.3470   74.30 -0.2172 -0.0585  0.1587   990.6832  0.134970 -417.844922 -417.837229 -417.836285 -417.877046  29.686 -1587.475406 -1597.757141 -1607.240057 -1471.133355
106078  gdb_106079               COC12C3CN=C1OC23       3.05864    1.584670    1.402940   3.0619   70.19 -0.2152 -0.0613  0.1538   970.6931  0.121929 -437.723656 -437.715914 -437.714970 -437.755870  29.420 -1523.650838 -1533.013272 -1541.903192 -1414.102827
106079  gdb_106080               OCC12C3CC1=CCC23       2.62335    1.584180    1.363080   1.6257   82.15 -0.2132 -0.0367  0.1765  1034.7611  0.159626 -385.782619 -385.774784 -385.773840 -385.814995  30.930 -1845.588055 -1857.559044 -1868.227952 -1716.649388
106080  gdb_106081               OCC12C3CC1=CCN23       2.72465    1.615540    1.419240   2.3271   78.09 -0.2148 -0.0506  0.1641   995.8989  0.147635 -401.814268 -401.806544 -401.805600 -401.846450  30.326 -1716.843916 -1727.995379 -1738.071291 -1594.160887
106081  gdb_106082               OCC12C3CC=C1CN23       3.28347    1.476090    1.323910   1.9419   78.63 -0.2127 -0.0385  0.1742  1018.6089  0.148016 -401.819157 -401.811515 -401.810571 -401.851312  30.123 -1719.911808 -1731.114726 -1741.190638 -1597.211835
106082  gdb_106083               OCC12C3CN=C1NC23       3.06228    1.483740    1.328230   3.0424   73.67 -0.2246 -0.0566  0.1680  1008.7855  0.135761 -417.855987 -417.848274 -417.847329 -417.888282  29.812 -1594.418793 -1604.687978 -1614.170266 -1478.184046
106083  gdb_106084               OCC12C3CN=C1OC23       3.08459    1.495950    1.345400   4.8309   69.88 -0.2142 -0.0547  0.1595   991.7003  0.122489 -437.731858 -437.724089 -437.723145 -437.764295  29.450 -1528.797667 -1538.143158 -1547.033078 -1419.389590
106084  gdb_106085             CCC12C3CC1C(=O)C23       2.38949    1.615380    1.219070   3.7007   79.45 -0.2319  0.0112  0.2431  1097.7997  0.159505 -385.868882 -385.860799 -385.859854 -385.901772  31.149 -1899.718864 -1911.534231 -1922.202512 -1771.102737
106085  gdb_106086             CCC12C3CC1C(=O)N23       2.48096    1.677410    1.263710   4.3435   75.39 -0.2444  0.0054  0.2498  1054.7741  0.147736 -401.917135 -401.909167 -401.908223 -401.949927  30.348 -1781.393885 -1792.392235 -1802.468147 -1659.093635
106086  gdb_106087             CCC12C3CN1C(=O)C23       2.54175    1.637770    1.267390   4.2906   75.76 -0.2419  0.0029  0.2448  1055.2042  0.147832 -401.908006 -401.900079 -401.899135 -401.940740  30.238 -1775.665355 -1786.689433 -1796.765345 -1653.328710
106087  gdb_106088               CCC12C3N1CC2C3=O       3.22552    1.293270    1.186000   2.8952   76.16 -0.2332 -0.0057  0.2275  1117.8173  0.147650 -401.905031 -401.897067 -401.896123 -401.937825  30.345 -1773.798516 -1784.799376 -1794.875288 -1651.499522
106088  gdb_106089             CCC12C3NC1C(=O)C23       3.00185    1.320600    1.181090   2.9900   76.25 -0.2191  0.0023  0.2215  1121.4887  0.148016 -401.903837 -401.895832 -401.894888 -401.936821  30.438 -1773.049270 -1784.024402 -1794.100314 -1650.869502
106089  gdb_106090             CCC12C3OC1C(=O)C23       3.01279    1.323260    1.177500   4.0193   72.41 -0.2273 -0.0029  0.2244  1109.4962  0.134952 -421.775787 -421.767859 -421.766915 -421.808726  29.909 -1704.967681 -1715.102579 -1724.585495 -1589.497240
106090  gdb_106091             CNC12C3NC1C(=O)C23       3.05863    1.361020    1.208650   2.6389   73.22 -0.2195  0.0003  0.2199  1081.1587  0.136722 -417.939967 -417.932109 -417.931165 -417.972620  29.939 -1647.116999 -1657.295195 -1666.778111 -1531.106900
106091  gdb_106092             CNC12C3OC1C(=O)C23       3.05423    1.366300    1.204790   3.8153   69.49 -0.2273 -0.0046  0.2227  1069.4077  0.123637 -437.812480 -437.804684 -437.803740 -437.845103  29.441 -1579.388697 -1588.717246 -1597.607166 -1470.097337
106092  gdb_106093             COC12C3CC1C(=O)C23       2.50715    1.670220    1.265610   2.5809   72.60 -0.2350  0.0054  0.2404  1030.5241  0.135369 -421.777048 -421.769196 -421.768251 -421.809717  29.744 -1705.758970 -1715.941558 -1725.423847 -1590.119101
106093  gdb_106094             COC12C3NC1C(=O)C23       3.14664    1.387600    1.232200   3.2992   69.38 -0.2236 -0.0039  0.2197  1047.6527  0.123949 -437.811348 -437.803617 -437.802673 -437.843984  28.944 -1578.678357 -1588.047694 -1596.937614 -1469.395155
106094  gdb_106095             COC12C3OC1C(=O)C23       3.15215    1.391230    1.227090   4.0828   65.66 -0.2321 -0.0087  0.2235  1036.2882  0.110909 -457.683434 -457.675775 -457.674831 -457.716024  28.399 -1510.682109 -1519.208074 -1527.504998 -1408.107606
106095  gdb_106096             OCC12C3CC1C(=O)C23       2.43643    1.617230    1.223140   3.6053   72.43 -0.2387  0.0037  0.2424  1049.1031  0.136268 -421.788809 -421.781050 -421.780106 -421.821430  29.686 -1713.139103 -1723.380050 -1732.862966 -1597.469114
106096  gdb_106097             OCC12C3CC1C(=O)N23       2.52482    1.718820    1.280590   4.1049   68.29 -0.2522 -0.0010  0.2511   998.0181  0.124618 -437.837552 -437.829964 -437.829020 -437.870070  28.739 -1595.121603 -1604.580674 -1613.470594 -1485.764354
106097  gdb_106098             OCC12C3CN1C(=O)C23       2.56433    1.672460    1.294210   4.2973   68.65 -0.2501 -0.0033  0.2469   997.4499  0.124673 -437.827620 -437.820041 -437.819097 -437.860161  28.668 -1588.889184 -1598.353902 -1607.243822 -1479.546368
106098  gdb_106099               OCC12C3N1CC2C3=O       3.37052    1.285850    1.178470   2.1026   68.97 -0.2397 -0.0124  0.2273  1068.0896  0.124433 -437.824882 -437.817228 -437.816284 -437.857502  28.876 -1587.171064 -1596.588719 -1605.478639 -1477.877821
106099  gdb_106100             OCC12C3NC1C(=O)C23       3.05760    1.319990    1.180570   3.1706   69.11 -0.2263 -0.0057  0.2205  1070.4891  0.124793 -437.823282 -437.815616 -437.814672 -437.855859  28.991 -1586.167049 -1595.577174 -1604.467094 -1476.846824
106100  gdb_106101             OCC12C3OC1C(=O)C23       3.06200    1.322820    1.174620   3.7239   65.35 -0.2343 -0.0109  0.2234  1059.4070  0.111695 -457.694842 -457.687248 -457.686304 -457.727390  28.474 -1517.840732 -1526.407485 -1534.704409 -1415.239873
106101  gdb_106102                CC1C2C3CC1C23CO       3.52219    1.164750    1.082760   1.5825   82.82 -0.2311  0.0700  0.3012  1224.5933  0.182741 -387.035992 -387.027251 -387.026307 -387.069368  33.574 -2004.239273 -2017.418845 -2029.273745 -1862.557154
106102  gdb_106103                CC1C2C3CN1C23CO       3.56344    1.205850    1.176040   2.0667   78.66 -0.2284  0.0761  0.3044  1157.1233  0.171502 -403.070058 -403.061639 -403.060695 -403.103176  32.488 -1877.011823 -1889.504273 -1900.766177 -1741.545180
106103  gdb_106104                CC1C2C3OC1C23CO       3.82776    1.148100    1.088840   1.7593   75.01 -0.2329  0.0748  0.3077  1188.6381  0.158756 -422.953926 -422.945544 -422.944600 -422.986950  32.034 -1816.408887 -1828.036001 -1838.704909 -1687.620822
106104  gdb_106105                CC1C2CC3N1C23CO       2.95408    1.376480    1.157520   1.5864   78.42 -0.2372  0.0732  0.3104  1142.0251  0.171532 -403.082115 -403.073722 -403.072778 -403.115172  32.457 -1884.577699 -1897.086464 -1908.348368 -1749.072778
106105  gdb_106106                CC1C2N3CC1C23CO       3.98092    1.153350    1.093990   1.7160   78.45 -0.2382  0.0738  0.3120  1193.9371  0.171507 -403.079560 -403.071122 -403.070177 -403.112705  32.456 -1882.974414 -1895.454940 -1906.716217 -1747.524714
106106  gdb_106107              CCC12C3C(C)C1CN23       2.72204    1.378080    1.173450   1.7215   85.59 -0.2287  0.0884  0.3171  1193.6277  0.194607 -367.158629 -367.149917 -367.148973 -367.191865  33.922 -2068.924156 -2083.010478 -2095.458374 -1920.416621
106107  gdb_106108              CCC12C3C(O)C1CN23       2.78554    1.379350    1.177040   1.6059   78.13 -0.2298  0.0648  0.2946  1144.4143  0.171063 -403.080874 -403.072419 -403.071474 -403.113928  32.745 -1883.798961 -1896.268820 -1907.530096 -1748.292157
106108  gdb_106109              CCC12C3CC1C(C)C23       2.53823    1.391210    1.159510   0.4189   89.52 -0.2328  0.0911  0.3238  1220.6482  0.206177 -351.118069 -351.109215 -351.108271 -351.151420  34.795 -2192.076562 -2206.962958 -2220.003850 -2037.263817
106109  gdb_106110              CCC12C3CC1C(C)N23       2.25020    1.688730    1.213230   1.6198   85.94 -0.2279  0.0864  0.3143  1147.1459  0.194698 -367.160506 -367.151881 -367.150936 -367.193477  33.931 -2070.101990 -2084.242906 -2096.690174 -1921.428165
106110  gdb_106111              CCC12C3CC1C(O)C23       2.59883    1.391410    1.162770   1.9835   81.99 -0.2382  0.0741  0.3124  1171.8955  0.182772 -387.041946 -387.033370 -387.032425 -387.075092  33.571 -2007.975462 -2021.258572 -2033.112845 -1866.149015
106111  gdb_106112              CCC12C3CC1N(C)C23       2.98909    1.320850    1.138130   0.7168   86.52 -0.2025  0.0945  0.2970  1209.8647  0.194352 -367.148388 -367.139624 -367.138680 -367.181723  34.023 -2062.497836 -2076.551528 -2088.999424 -1914.052425
106112  gdb_106113              CCC12C3OC1C(C)C23       2.57606    1.409040    1.166550   1.9109   81.75 -0.2226  0.0818  0.3044  1182.7080  0.181875 -387.030776 -387.022093 -387.021148 -387.064108  33.481 -2000.966186 -2014.182153 -2026.036426 -1859.256456
106113  gdb_106114              CCC12C3OC1C(O)C23       2.59662    1.434530    1.181570   0.9298   74.59 -0.2254  0.0705  0.2959  1129.7902  0.158484 -422.952985 -422.944600 -422.943656 -422.986113  32.156 -1815.818401 -1827.443632 -1838.112540 -1687.095597
106114  gdb_106115                CN1C2C3CC1C23CO       3.03666    1.330120    1.145320   1.9310   79.29 -0.2108  0.0806  0.2915  1153.5770  0.171156 -403.069543 -403.061077 -403.060133 -403.102608  32.611 -1876.688656 -1889.151613 -1900.413517 -1741.188755
106115  gdb_106116              CNC12C3OC1C(O)C23       2.63617    1.484200    1.207410   1.5583   71.81 -0.2213  0.0699  0.2912  1090.0883  0.147313 -438.991613 -438.983399 -438.982455 -439.024410  31.561 -1691.453647 -1702.297003 -1712.372915 -1568.900512
106116  gdb_106117              COC12C3CC1C(C)C23       2.60547    1.482670    1.211030   1.0348   82.69 -0.2268  0.0944  0.3212  1144.8865  0.182328 -387.028559 -387.020009 -387.019064 -387.061559  33.231 -1999.574999 -2012.874424 -2024.728697 -1857.656936
106117  gdb_106118              COC12C3CC1C(O)C23       2.64978    1.490180    1.216910   2.4335   75.11 -0.2353  0.0860  0.3213  1095.6507  0.158909 -422.952616 -422.944351 -422.943407 -422.985420  31.972 -1815.586850 -1827.287383 -1837.956291 -1686.660733
106118  gdb_106119              COC12C3CC1N(C)C23       3.14703    1.374930    1.186060   0.4928   79.45 -0.2056  0.0901  0.2957  1133.8682  0.170406 -403.058413 -403.049935 -403.048991 -403.091367  32.549 -1869.704481 -1882.159907 -1893.421811 -1734.134927
106119  gdb_106120              COC12C3NC1C(O)C23       2.69097    1.503800    1.227560   1.4653   71.40 -0.2170  0.0755  0.2925  1071.3532  0.147544 -438.989430 -438.981272 -438.980327 -439.022193  31.224 -1690.083795 -1700.962291 -1711.037575 -1567.509324
106120  gdb_106121              COC12C3OC1C(C)C23       2.64219    1.503820    1.217330   1.0608   75.10 -0.2247  0.0790  0.3036  1107.0870  0.158001 -422.941746 -422.933358 -422.932414 -422.974723  31.929 -1808.765827 -1820.389176 -1831.058084 -1679.948270
106121  gdb_106122              COC12C3OC1C(O)C23       2.70966    1.509250    1.228490   1.0234   67.94 -0.2282  0.0689  0.2971  1058.4607  0.134539 -458.862513 -458.854420 -458.853476 -458.895254  30.614 -1622.713174 -1632.743905 -1642.226821 -1506.862462
106122  gdb_106123              OCC12C3C(O)C1CN23       2.94773    1.364990    1.169670   0.1830   70.91 -0.2380  0.0551  0.2930  1093.9002  0.147944 -439.001930 -438.993818 -438.992874 -439.034792  31.196 -1697.927657 -1708.835019 -1718.910931 -1575.415310
106123  gdb_106124              OCC12C3CC1C(O)C23       2.65895    1.387760    1.156020   1.9807   74.92 -0.2462  0.0654  0.3116  1123.1533  0.159565 -422.962849 -422.954584 -422.953640 -422.995683  32.151 -1822.008150 -1833.708682 -1844.377590 -1693.100858
106124  gdb_106125              OCC12C3OC1C(O)C23       2.61460    1.485950    1.172720   2.0932   67.62 -0.2254  0.0610  0.2865  1073.6863  0.134974 -458.870811 -458.862582 -458.861638 -458.903900  30.886 -1627.920243 -1637.865633 -1647.348549 -1512.287905
106125  gdb_106126               CCC12C3CC1C=CC23       2.69334    1.543080    1.376710   0.5370   86.12 -0.2158  0.0213  0.2371  1075.2489  0.184123 -349.935087 -349.927223 -349.926279 -349.967350  31.798 -2077.596330 -2091.326855 -2103.181755 -1935.471817
106126  gdb_106127               CCC12C3CC1N=CN23       2.89487    1.595500    1.424820   2.0541   77.81 -0.2418 -0.0033  0.2385  1014.2808  0.160839 -382.037555 -382.029955 -382.029011 -382.069725  29.900 -1844.687580 -1856.805406 -1867.474314 -1715.259456
106127  gdb_106128               CCC12C3OC1C=CC23       2.81743    1.545990    1.379640   1.7712   78.60 -0.2217  0.0025  0.2242  1036.8938  0.159680 -385.849797 -385.842105 -385.841161 -385.882053  30.573 -1887.742855 -1899.803578 -1910.472486 -1758.728887
106128  gdb_106129               COC12C3CC1C=CC23       2.77820    1.635160    1.451070   0.6888   79.43 -0.2184  0.0195  0.2379  1001.6827  0.160212 -385.848504 -385.840920 -385.839976 -385.880432  30.279 -1886.931486 -1899.059980 -1909.728888 -1757.711695
106129  gdb_106130               COC12C3NC1C=CC23       2.86382    1.635030    1.451910   1.6971   76.41 -0.2200  0.0085  0.2284   980.8536  0.148742 -401.889546 -401.882058 -401.881114 -401.921418  29.674 -1764.081539 -1775.381093 -1785.457005 -1641.203981
106130  gdb_106131               COC12C3OC1C=CC23       2.91948    1.633150    1.445130   2.1344   72.12 -0.2293 -0.0017  0.2276   966.4629  0.135683 -421.761622 -421.754183 -421.753239 -421.793526  29.128 -1696.079016 -1706.520766 -1716.003682 -1579.959103
106131  gdb_106132               OCC12C3C=CC1CN23       3.36519    1.432010    1.363110   1.3608   75.37 -0.2300 -0.0008  0.2292  1009.3935  0.149310 -401.896347 -401.888952 -401.888007 -401.928325  29.471 -1768.349227 -1779.707140 -1789.782425 -1645.538186
106132  gdb_106133               OCC12C3CC1C=CC23       2.74246    1.548100    1.383880   1.4604   79.01 -0.2228  0.0144  0.2372  1024.9450  0.160981 -385.856266 -385.848728 -385.847784 -385.888239  30.342 -1891.802211 -1903.959570 -1914.628478 -1762.610658
106133  gdb_106134               OCC12C3CC1N=CN23       2.96265    1.600000    1.429430   2.3257   70.67 -0.2478 -0.0097  0.2382   965.6580  0.137716 -417.957568 -417.950301 -417.949357 -417.989547  28.386 -1658.161785 -1668.710838 -1678.193754 -1541.728745
106134  gdb_106135               OCC12C3OC1C=CC23       2.87467    1.547900    1.383170   1.6474   71.56 -0.2283 -0.0043  0.2241   987.9662  0.136527 -421.770218 -421.762852 -421.761908 -421.802154  29.109 -1701.473083 -1711.960641 -1721.443557 -1585.373251
106135  gdb_106136                CC12CC3CC1C23CO       2.40502    1.593470    1.259180   1.6207   83.18 -0.2266  0.0668  0.2933  1108.4827  0.182591 -387.040215 -387.031416 -387.030472 -387.073442  33.863 -2006.889244 -2020.032420 -2031.887320 -1865.113625
106136  gdb_106137                CC12CC3CN1C23CO       2.50895    1.549070    1.237810   1.7542   78.90 -0.2351  0.0758  0.3110  1102.5027  0.171183 -403.085984 -403.077461 -403.076517 -403.119130  32.836 -1887.005532 -1899.432720 -1910.694624 -1751.556459
106137  gdb_106138                CC12CC3OC1C23CO       2.43322    1.511660    1.190580   2.0471   75.22 -0.2283  0.0712  0.2995  1114.7055  0.158462 -422.955274 -422.946765 -422.945820 -422.988390  32.438 -1817.254769 -1828.802189 -1839.470470 -1688.524435
106138  gdb_106139                CC12CN3CC1C23CO       2.51407    1.529870    1.228370   2.0974   78.88 -0.2258  0.0703  0.2961  1108.5917  0.171317 -403.072337 -403.063812 -403.062868 -403.105540  32.769 -1878.441916 -1890.867850 -1902.129754 -1743.028612
106139  gdb_106140                CC12OC3CC1C23CO       2.48785    1.604330    1.263030   2.6056   75.61 -0.2200  0.0600  0.2801  1070.2063  0.158259 -422.957538 -422.948914 -422.947970 -422.990755  32.572 -1818.675449 -1830.150706 -1840.819614 -1690.008494
106140  gdb_106141                CCC12C3CC1CC23C       2.35450    1.504510    1.189450   0.4649   90.06 -0.2281  0.0901  0.3181  1199.3003  0.205999 -351.121352 -351.112364 -351.111420 -351.154775  35.154 -2194.136674 -2208.938984 -2221.979876 -2039.369109
106141  gdb_106142                CCC12C3CC1CC23O       2.39002    1.520300    1.203670   0.9015   82.58 -0.2299  0.0804  0.3103  1149.2392  0.182445 -387.043605 -387.034937 -387.033993 -387.076757  33.960 -2009.016499 -2022.241879 -2034.096779 -1867.193818
106142  gdb_106143                CCC12C3CC1OC23C       2.51269    1.479320    1.186410   1.8450   82.44 -0.2203  0.0858  0.3061  1165.3553  0.181706 -387.038901 -387.030096 -387.029152 -387.072289  33.868 -2006.064697 -2019.204108 -2031.059008 -1864.390107
106143  gdb_106144              CCC12C3CN1C2(C)C3       2.48144    1.520190    1.218840   1.5653   86.28 -0.2257  0.0886  0.3143  1163.3887  0.194182 -367.164594 -367.155690 -367.154746 -367.198017  34.435 -2072.667247 -2086.633087 -2099.080983 -1924.277056
106144  gdb_106145                CCC12C3CN1CC23C       2.44514    1.528560    1.217760   1.6999   86.24 -0.2162  0.0884  0.3045  1163.8321  0.194359 -367.151470 -367.142577 -367.141633 -367.184876  34.346 -2064.431819 -2078.404562 -2090.852458 -1916.030961
106145  gdb_106146                CCC12C3CN1CC23O       2.48165    1.541780    1.231710   1.9478   78.93 -0.2154  0.0729  0.2883  1114.2710  0.170893 -403.072913 -403.064402 -403.063458 -403.105906  33.080 -1878.803362 -1891.238080 -1902.499984 -1743.258280
106146  gdb_106147                CCC12C3OC1CC23C       2.40510    1.507310    1.185910   1.9997   82.42 -0.2199  0.0807  0.3006  1167.6699  0.181662 -387.034648 -387.025802 -387.024858 -387.068153  33.859 -2003.395901 -2016.509584 -2028.364484 -1861.794730
106147  gdb_106148                CCC12C3OC1CC23O       2.44472    1.523320    1.200530   0.8564   74.90 -0.2154  0.0704  0.2857  1116.8875  0.158205 -422.955843 -422.947373 -422.946428 -422.988951  32.596 -1817.611821 -1829.183715 -1839.851995 -1688.876468
106148  gdb_106149                CNC12C3OC1CC23O       2.46033    1.582340    1.232930   0.9774   72.14 -0.2113  0.0692  0.2805  1077.2492  0.146788 -438.992282 -438.983904 -438.982960 -439.025130  32.187 -1691.873451 -1702.613895 -1712.689807 -1569.352318
106149  gdb_106150                COC12C3CC1CC23C       2.35227    1.631800    1.261160   0.9253   83.19 -0.2242  0.0926  0.3168  1119.9803  0.182032 -387.031856 -387.023095 -387.022151 -387.065037  33.663 -2001.643896 -2014.810917 -2026.665817 -1859.839412
106150  gdb_106151                COC12C3CC1CC23O       2.41702    1.631290    1.273540   1.9405   75.77 -0.2229  0.0778  0.3007  1072.8965  0.158429 -422.951380 -422.942971 -422.942027 -422.984205  32.464 -1814.811249 -1826.421420 -1837.090328 -1685.898310
106151  gdb_106152                COC12C3CC1OC23C       2.51615    1.596570    1.254690   2.2787   75.79 -0.2278  0.0846  0.3124  1087.4214  0.157744 -422.949022 -422.940462 -422.939518 -422.982125  32.363 -1813.331583 -1824.847000 -1835.515908 -1684.593091
106152  gdb_106153                COC12C3NC1CC23O       2.45217    1.638760    1.275510   1.6151   72.03 -0.2072  0.0730  0.2802  1052.6429  0.147128 -438.988665 -438.980367 -438.979423 -439.021460  31.698 -1689.603751 -1700.394395 -1710.470307 -1567.049360
106153  gdb_106154                COC12C3OC1CC23C       2.40281    1.633350    1.256760   1.1197   75.71 -0.2211  0.0791  0.3002  1088.2919  0.157765 -422.945488 -422.936899 -422.935955 -422.978644  32.343 -1811.113966 -1822.611186 -1833.280094 -1682.408732
106154  gdb_106155                COC12C3OC1CC23O       2.46878    1.635400    1.269810   0.4362   68.25 -0.2161  0.0660  0.2821  1040.6042  0.134201 -458.864136 -458.855927 -458.854983 -458.896879  31.109 -1623.731621 -1633.689561 -1643.172477 -1507.882164
106155  gdb_106156                OCC12C3CC1CC23O       2.42459    1.538260    1.214080   0.5311   75.99 -0.2339  0.0720  0.3059  1094.2586  0.158989 -422.963180 -422.954720 -422.953775 -422.996195  32.668 -1822.215855 -1833.794024 -1844.462304 -1693.422143
106156  gdb_106157                OCC12C3CN1CC23O       2.54767    1.542800    1.240830   2.6038   71.61 -0.2239  0.0660  0.2899  1059.5188  0.147781 -438.993435 -438.985247 -438.984303 -439.026355  31.539 -1692.596968 -1703.456639 -1713.532551 -1570.121017
106157  gdb_106158                OCC12C3OC1CC23O       2.47332    1.527510    1.205300   1.9959   67.75 -0.2236  0.0643  0.2879  1064.2570  0.134936 -458.876163 -458.868006 -458.867061 -458.908956  31.199 -1631.278671 -1641.269242 -1650.751531 -1515.460590
106158  gdb_106159                CCC12C3CC1CC2C3       2.61683    1.438030    1.413940   0.3551   88.49 -0.2494  0.0799  0.3293  1118.1723  0.207418 -351.126806 -351.118579 -351.117635 -351.159369  33.199 -2197.559108 -2212.838952 -2225.879845 -2042.251886
106159  gdb_106160                CCC12C3CC1OC2C3       2.72646    1.451900    1.425270   1.8961   81.40 -0.2335  0.0782  0.3116  1078.2658  0.183473 -387.050153 -387.042188 -387.041243 -387.082540  31.654 -2013.125428 -2026.791947 -2038.646219 -1870.822702
106160  gdb_106161                CCC12C3CN1CC2O3       2.83826    1.486570    1.468550   1.0134   77.73 -0.2104  0.0624  0.2728  1037.3465  0.171785 -403.082368 -403.074575 -403.073631 -403.114596  30.787 -1884.736459 -1897.621729 -1908.883633 -1748.711333
106161  gdb_106162                COC12C3CC1CC2C3       2.65122    1.526360    1.503280   0.9883   81.54 -0.2261  0.0815  0.3076  1044.6609  0.183699 -387.041649 -387.033729 -387.032785 -387.073816  31.619 -2007.789092 -2021.483848 -2033.338748 -1865.348314
106162  gdb_106163                COC12C3CC1OC2C3       2.76722    1.541010    1.514930   1.0367   74.60 -0.2391  0.0706  0.3097  1004.6756  0.159679 -422.964224 -422.956548 -422.955604 -422.996288  30.086 -1822.870974 -1834.941110 -1845.610018 -1693.480501
106163  gdb_106164                OCC12C3CC1CC2C3       2.66217    1.460930    1.436470   1.4906   81.86 -0.2473  0.0707  0.3181  1061.7855  0.184018 -387.046928 -387.038907 -387.037962 -387.079349  31.897 -2011.101712 -2024.733090 -2036.587362 -1868.820321
106164  gdb_106165                OCC12C3CC1CN2C3       2.77146    1.517550    1.501290   2.2904   77.61 -0.2152  0.0715  0.2867  1012.9829  0.173210 -403.083866 -403.076332 -403.075388 -403.115755  30.382 -1885.676468 -1898.724262 -1909.986166 -1749.438616
106165  gdb_106166                OCC12C3CC1OC2C3       2.77398    1.470560    1.444650   3.1326   74.72 -0.2322  0.0645  0.2967  1023.7812  0.159964 -422.969083 -422.961321 -422.960377 -423.001389  30.351 -1825.920041 -1837.936210 -1848.605118 -1696.681425
106166  gdb_106167                OCC12C3CN1CC2O3       2.90404    1.522640    1.504990   1.1119   70.58 -0.2225  0.0541  0.2766   973.0646  0.149060 -439.004013 -438.996721 -438.995777 -439.035775  28.909 -1699.234759 -1710.656677 -1720.732589 -1576.032152
106167  gdb_106168                CCC12C3CC1CCC23       2.53938    1.486560    1.329850   0.3319   88.23 -0.2387  0.0819  0.3206  1134.4036  0.208157 -351.149829 -351.141574 -351.140630 -351.182552  33.161 -2212.006248 -2227.268522 -2240.309414 -2056.799427
106168  gdb_106169                CCC12C3CC1COC23       2.65612    1.512350    1.348140   1.7518   81.14 -0.2214  0.0824  0.3039  1085.8371  0.184006 -387.066966 -387.058946 -387.058002 -387.099582  31.629 -2023.675737 -2037.307742 -2049.162642 -1881.516711
106169  gdb_106170                CCC12C3CC1OCC23       2.63909    1.525090    1.350330   1.6468   81.18 -0.2323  0.0861  0.3183  1085.2036  0.184130 -387.069722 -387.061685 -387.060740 -387.102369  31.626 -2025.405152 -2039.026490 -2050.880762 -1883.265578
106170  gdb_106171                CCC12C3CCC1OC23       3.00948    1.338830    1.298240   1.8276   81.04 -0.2193  0.0867  0.3060  1127.0612  0.183918 -387.066985 -387.058929 -387.057985 -387.099660  31.755 -2023.687660 -2037.297075 -2049.151975 -1881.565656
106171  gdb_106172                CCC12C3COC1CN23       3.14970    1.362360    1.334090   0.8479   77.49 -0.2288  0.0834  0.3122  1086.2880  0.172351 -403.107238 -403.099335 -403.098390 -403.139804  30.858 -1900.342608 -1913.158852 -1924.420128 -1764.529580
106172  gdb_106173                CCC12C3OC1COC23       2.76660    1.511630    1.352820   2.4457   73.70 -0.2142  0.0694  0.2836  1048.8100  0.159690 -422.978705 -422.970911 -422.969967 -423.011266  30.180 -1831.957932 -1843.954022 -1854.622930 -1702.879331
106173  gdb_106174                CNC12C3OC1COC23       3.04306    1.458100    1.339480   2.6558   70.96 -0.2049  0.0716  0.2765  1034.9034  0.148413 -439.013513 -439.005829 -439.004885 -439.045968  29.640 -1705.196094 -1716.372029 -1726.447941 -1582.428351
106174  gdb_106175                COC12C3CC1CCC23       2.62472    1.562500    1.395620   1.0777   81.17 -0.2287  0.0821  0.3108  1062.4250  0.184233 -387.060879 -387.052901 -387.051957 -387.093297  31.623 -2019.856090 -2033.514451 -2045.369351 -1877.572816
106175  gdb_106176                COC12C3CC1COC23       2.74985    1.589030    1.411970   1.2758   74.17 -0.2174  0.0845  0.3019  1015.5492  0.159931 -422.977213 -422.969433 -422.968489 -423.009613  30.164 -1831.021689 -1843.026563 -1853.695471 -1701.842059
106176  gdb_106177                COC12C3CC1OCC23       2.73059    1.601970    1.416350   0.9983   74.17 -0.2233  0.0893  0.3126  1014.1816  0.160117 -422.979938 -422.972166 -422.971222 -423.012289  30.129 -1832.731651 -1844.741546 -1855.410454 -1703.521273
106177  gdb_106178                COC12C3CCC1OC23       3.08546    1.419980    1.368120   0.9885   74.24 -0.2198  0.0815  0.3014  1050.8230  0.159985 -422.977813 -422.970039 -422.969095 -423.010098  30.226 -1831.398194 -1843.406834 -1854.075742 -1702.146400
106178  gdb_106179                COC12C3NC1COC23       2.83425    1.588040    1.417150   1.5854   70.55 -0.2074  0.0815  0.2889   993.6277  0.148636 -439.013991 -439.006370 -439.005426 -439.046293  29.321 -1705.496043 -1716.711512 -1726.787424 -1582.632291
106179  gdb_106180                COC12C3OC1COC23       2.87697    1.584180    1.409220   2.2886   66.91 -0.2183  0.0657  0.2840   981.2306  0.135514 -458.887753 -458.880169 -458.879225 -458.920115  28.776 -1638.551501 -1648.901634 -1658.384550 -1522.462963
106180  gdb_106181                OCC12C3CC1CCC23       2.58790    1.506930    1.345180   1.4156   81.72 -0.2440  0.0724  0.3164  1080.6520  0.184802 -387.069969 -387.061933 -387.060989 -387.102562  31.821 -2025.560146 -2039.182112 -2051.037012 -1883.386687
106181  gdb_106182                OCC12C3CC1CCN23       2.68664    1.555580    1.388500   1.5272   77.37 -0.2377  0.0725  0.3102  1037.8591  0.173326 -403.112311 -403.104547 -403.103603 -403.144770  30.759 -1903.525961 -1916.429429 -1927.691333 -1767.645790
106182  gdb_106183                OCC12C3CC1COC23       2.69848    1.523830    1.359230   0.9917   74.04 -0.2288  0.0684  0.2972  1033.1524  0.160871 -422.988269 -422.980574 -422.979630 -423.020566  30.185 -1837.959428 -1850.017641 -1860.686549 -1708.715165
106183  gdb_106184                OCC12C3CC1OCC23       2.69098    1.518020    1.352560   2.3352   74.08 -0.2375  0.0720  0.3095  1038.2265  0.160927 -422.990215 -422.982477 -422.981533 -423.022619  30.216 -1839.180561 -1851.211791 -1861.880699 -1710.003441
106184  gdb_106185                OCC12C3CCC1CN23       3.15391    1.356870    1.324410   1.8819   77.26 -0.2276  0.0767  0.3043  1074.2294  0.173441 -403.111868 -403.104120 -403.103176 -403.144194  30.785 -1903.247975 -1916.161482 -1927.423386 -1767.284345
106185  gdb_106186                OCC12C3CCC1OC23       3.04325    1.348490    1.311230   1.6502   73.89 -0.2267  0.0777  0.3044  1070.6650  0.160691 -422.988794 -422.981057 -422.980113 -423.021118  30.337 -1838.288871 -1850.320728 -1860.989636 -1709.061550
106186  gdb_106187                OCC12C3COC1CN23       3.25800    1.373590    1.341040   1.2560   70.25 -0.2378  0.0694  0.3072  1029.5095  0.149275 -439.028900 -439.021369 -439.020424 -439.061153  29.293 -1714.851575 -1726.123519 -1736.198804 -1591.957075
106187  gdb_106188                OCC12C3NC1COC23       2.78686    1.536390    1.374010   1.9826   70.80 -0.2075  0.0633  0.2707  1007.9535  0.149308 -439.024452 -439.016805 -439.015861 -439.056843  29.459 -1712.060415 -1723.259568 -1733.335480 -1589.252511
106188  gdb_106189                OCC12C3OC1COC23       2.81005    1.523200    1.364590   1.4297   66.68 -0.2212  0.0606  0.2817   995.9871  0.136492 -458.899465 -458.891979 -458.891035 -458.931750  28.749 -1645.900886 -1656.312516 -1665.795432 -1529.764031
106189  gdb_106190              CCC12C3C4CC1N2C34       3.74823    1.422550    1.294940   1.6694   80.87 -0.2182  0.0857  0.3038  1065.4823  0.172716 -365.965632 -365.958227 -365.957283 -365.997400  30.122 -1948.159421 -1961.288792 -1972.550696 -1812.101665
106190  gdb_106191              CCC12C3C4CN1C2C34       3.70924    1.415580    1.313280   1.4358   81.06 -0.2198  0.0822  0.3020  1063.0050  0.172553 -365.964064 -365.956614 -365.955670 -365.995949  30.184 -1947.175487 -1960.276620 -1971.538524 -1811.191149
106191  gdb_106192            CCC12C3CC4C(C13)N24       3.18953    1.473170    1.438060   1.5736   80.96 -0.2193  0.0793  0.2985  1035.2995  0.172641 -365.966405 -365.958946 -365.958002 -365.998338  30.140 -1948.644486 -1961.739971 -1973.001875 -1812.690268
106192  gdb_106193            CCC12C3CC4C(C14)C23       3.20488    1.407630    1.365670   0.1390   84.62 -0.2125  0.0883  0.3008  1080.9799  0.184243 -349.920669 -349.913078 -349.912134 -349.952694  31.061 -2068.548906 -2082.450740 -2094.305640 -1926.275045
106193  gdb_106194              CCC12C3CC4C1N4C23       3.30576    1.411670    1.362110   1.9026   80.69 -0.2182  0.0760  0.2942  1062.2706  0.172610 -365.963291 -365.955806 -365.954862 -365.995321  30.115 -1946.690423 -1959.769593 -1971.031497 -1810.797074
106194  gdb_106195            CCC12C3CN4C(C13)C24       3.32378    1.408230    1.380250   1.7235   80.75 -0.2192  0.0760  0.2952  1056.6712  0.172654 -365.961259 -365.953815 -365.952871 -365.993196  30.082 -1945.415324 -1958.520222 -1969.782126 -1809.463617
106195  gdb_106196            CCC12C3OC4C(C14)C23       3.33707    1.429380    1.390860   1.3996   76.69 -0.2253  0.0841  0.3094  1034.5581  0.160179 -385.836935 -385.829623 -385.828678 -385.868833  29.481 -1879.671834 -1891.971010 -1902.639291 -1750.433218
106196  gdb_106197            COC12C3CC4C(C14)C23       3.33892    1.497290    1.431130   1.1016   77.58 -0.2180  0.0909  0.3090  1004.8677  0.160221 -385.831437 -385.824127 -385.823183 -385.863152  29.541 -1876.221790 -1888.522221 -1899.191129 -1746.868339
106197  gdb_106198              COC12C3CC4C1N4C23       3.44924    1.502900    1.427040   2.5965   73.76 -0.2203  0.0758  0.2961   986.1323  0.148635 -401.873135 -401.865949 -401.865005 -401.904802  28.559 -1753.783489 -1765.272551 -1775.348463 -1630.777292
106198  gdb_106199            COC12C3CN4C(C13)C24       3.47053    1.495520    1.446060   1.3047   73.72 -0.2240  0.0759  0.2999   981.3630  0.148538 -401.870850 -401.863641 -401.862697 -401.902576  28.609 -1752.349630 -1763.824260 -1773.900172 -1629.380457
106199  gdb_106200            COC12C3OC4C(C14)C23       3.48391    1.521860    1.454690   0.8067   69.70 -0.2191  0.0865  0.3056   959.6760  0.136112 -421.746574 -421.739527 -421.738582 -421.778180  27.994 -1686.636260 -1697.323994 -1706.806282 -1570.329350
106200  gdb_106201              OCC12C3C4CC1N2C34       3.85010    1.459470    1.335900   2.6834   73.51 -0.2293  0.0718  0.3011   994.7089  0.149832 -401.888899 -401.881995 -401.881051 -401.920116  28.282 -1763.675540 -1775.341560 -1785.417472 -1640.386965
106201  gdb_106202              OCC12C3C4CN1C2C34       3.76693    1.459390    1.342730   2.9168   73.79 -0.2307  0.0721  0.3028   994.6019  0.149731 -401.887094 -401.880175 -401.879231 -401.918351  28.327 -1762.542887 -1774.199494 -1784.275406 -1639.279411
106202  gdb_106203            OCC12C3CC4C(C13)N24       3.23305    1.482590    1.472530   2.3094   73.69 -0.2293  0.0648  0.2941   978.8637  0.149600 -401.887582 -401.880476 -401.879532 -401.919345  28.531 -1762.849111 -1774.388374 -1784.464286 -1639.903155
106203  gdb_106204            OCC12C3CC4C(C14)C23       3.29335    1.402860    1.352910   1.5854   77.36 -0.2207  0.0648  0.2855  1035.0178  0.160881 -385.840935 -385.833550 -385.832605 -385.872920  29.770 -1882.181870 -1894.435238 -1905.103519 -1752.997847
106204  gdb_106205              OCC12C3CC4C1N4C23       3.40304    1.404770    1.346420   0.8589   73.52 -0.2256  0.0543  0.2799  1017.3335  0.149302 -401.882972 -401.875716 -401.874772 -401.914899  28.787 -1759.956295 -1771.401431 -1781.477343 -1637.113250
106205  gdb_106206            OCC12C3CN4C(C13)C24       3.85821    1.399200    1.299910   2.2611   74.06 -0.2192  0.0677  0.2870  1015.7880  0.149132 -401.880527 -401.873268 -401.872324 -401.912339  28.805 -1758.422035 -1769.865289 -1779.941201 -1635.506827
106206  gdb_106207            OCC12C3OC4C(C14)C23       3.43866    1.426980    1.374330   2.2012   69.43 -0.2336  0.0588  0.2924   988.9970  0.136807 -421.756418 -421.749290 -421.748346 -421.788334  28.187 -1692.813459 -1703.450364 -1712.933280 -1576.701076
106207  gdb_106208               CCC12C=CC3C1CC23       2.75728    1.680600    1.270130   0.1589   86.45 -0.2168  0.0089  0.2257  1074.4104  0.183641 -349.903749 -349.896052 -349.895108 -349.935718  31.706 -2057.931453 -2071.766772 -2083.621672 -1915.622452
106208  gdb_106209               CCC12C=CC3C1CN23       2.82247    1.740350    1.325390   1.5298   82.76 -0.2118 -0.0046  0.2072  1031.8515  0.172026 -365.933823 -365.926239 -365.925295 -365.965694  30.945 -1928.198988 -1941.216034 -1952.477938 -1792.205865
106209  gdb_106210               CCC12C=CC3C1OC23       2.80641    1.694680    1.267320   1.7090   78.75 -0.2304 -0.0058  0.2246  1041.3178  0.158999 -385.816230 -385.808639 -385.807694 -385.848131  30.666 -1866.679260 -1878.803362 -1889.471642 -1737.442527
106210  gdb_106211               COC12C=CC3C1CC23       2.83483    1.821590    1.345390   1.0456   79.38 -0.2229  0.0046  0.2275   995.9386  0.159809 -385.821410 -385.813975 -385.813031 -385.853090  30.087 -1869.929757 -1882.151750 -1892.820658 -1740.554344
106211  gdb_106212               COC12C=CC3C1NC23       3.08967    1.811600    1.321880   1.4517   75.99 -0.2251 -0.0008  0.2243   974.3386  0.148218 -401.851956 -401.844622 -401.843678 -401.883646  29.526 -1740.493475 -1751.889666 -1761.965578 -1617.501711
106212  gdb_106213               COC12C=CC3C1OC23       2.87367    1.827680    1.339520   2.4470   71.85 -0.2266 -0.0101  0.2165   966.6846  0.134954 -421.728220 -421.720841 -421.719897 -421.760028  29.114 -1675.118960 -1685.598361 -1695.081277 -1558.938806
106213  gdb_106214               OCC12C=CC3C1CC23       2.80806    1.710110    1.280900   1.3789   79.66 -0.2163  0.0112  0.2275  1021.1395  0.160192 -385.823692 -385.816210 -385.815266 -385.855581  30.386 -1871.361732 -1883.554232 -1894.223140 -1742.117469
106214  gdb_106215               OCC12C=CC3C1CN23       2.84818    1.797030    1.358210   2.3596   75.47 -0.2233 -0.0105  0.2128   969.3993  0.149136 -401.855885 -401.848735 -401.847791 -401.887387  29.228 -1742.958958 -1754.470611 -1764.546523 -1619.849223
106215  gdb_106216               OCC12C=CC3C1OC23       2.84909    1.703590    1.267860   1.4276   71.44 -0.2345 -0.0092  0.2254   992.0387  0.135660 -421.736399 -421.729032 -421.728088 -421.768189  29.367 -1680.251356 -1690.738287 -1700.221203 -1564.059907
106216  gdb_106217               CCC12C=CC3CC1C23       3.33505    1.399210    1.223560   0.3821   86.56 -0.2164  0.0206  0.2370  1121.0434  0.183962 -349.932195 -349.924427 -349.923483 -349.964186  31.844 -2075.781574 -2089.572340 -2101.427240 -1933.486378
106217  gdb_106218               CCC12C=CC3CC1N23       3.41983    1.478010    1.256980   1.5400   82.62 -0.2107  0.0052  0.2159  1077.2242  0.172566 -365.979085 -365.971444 -365.970500 -366.011003  30.892 -1956.601300 -1969.582579 -1980.844483 -1820.637670
106218  gdb_106219               CCC12C=CC3OC1C23       3.44775    1.411020    1.242510   1.6358   79.21 -0.2205  0.0020  0.2225  1077.0124  0.159543 -385.846935 -385.839324 -385.838380 -385.878958  30.600 -1885.946924 -1898.058475 -1908.727383 -1756.786747
106219  gdb_106220               COC12C=CC3CC1C23       3.43717    1.496100    1.285840   1.0619   79.50 -0.2196  0.0159  0.2355  1042.5966  0.159897 -385.843833 -385.836301 -385.835356 -385.875621  30.337 -1884.000391 -1896.161516 -1906.829796 -1754.692749
106220  gdb_106221               COC12C=CC3OC1C23       3.55512    1.507460    1.305650   0.8665   72.21 -0.2161 -0.0032  0.2129   999.6300  0.135475 -421.757414 -421.750056 -421.749112 -421.789114  29.119 -1693.438458 -1703.931036 -1713.413952 -1577.190533
106221  gdb_106222               OCC12C=CC3CC1C23       3.40656    1.416440    1.235880   1.4377   79.80 -0.2180  0.0214  0.2394  1064.4362  0.160564 -385.852553 -385.845003 -385.844059 -385.884491  30.477 -1889.472270 -1901.622099 -1912.291007 -1760.258754
106222  gdb_106223               OCC12C=CC3CC1N23       3.45631    1.505290    1.281380   2.4117   75.05 -0.2204  0.0003  0.2206  1016.1576  0.149544 -401.901764 -401.894486 -401.893542 -401.933513  29.250 -1771.748444 -1783.179775 -1793.255687 -1648.793703
106223  gdb_106224               OCC12C=CC3CN1C23       3.42520    1.474600    1.284110   2.4597   75.67 -0.2324  0.0000  0.2324  1020.7408  0.149330 -401.895020 -401.887740 -401.886796 -401.926818  29.334 -1767.516523 -1778.946599 -1789.022511 -1644.592530
106224  gdb_106225               OCC12C=CC3OC1C23       3.50509    1.417230    1.246110   1.9117   71.90 -0.2277 -0.0050  0.2227  1024.4555  0.136116 -421.766760 -421.759311 -421.758367 -421.798886  29.334 -1699.303157 -1709.738632 -1719.221548 -1583.322551
106225  gdb_106226                 CC1C2CC=CC12CO       2.46418    1.369440    1.166750   1.5308   83.42 -0.2285  0.0169  0.2455  1178.5029  0.182610 -387.085207 -387.076141 -387.075197 -387.118938  34.669 -2035.122129 -2048.097760 -2059.952660 -1893.662775
106226  gdb_106227                 CC1C2OC=NC12CO       2.66580    1.479430    1.216980   1.8535   71.16 -0.2449  0.0056  0.2505  1081.7160  0.147850 -439.077941 -439.069471 -439.068526 -439.111158  31.567 -1745.625244 -1756.307957 -1766.383242 -1623.335663
106227  gdb_106228                 CC1N2CC=CC12CO       2.55941    1.479790    1.229540   2.2094   79.51 -0.2191  0.0097  0.2288  1114.2250  0.171138 -403.126286 -403.117597 -403.116653 -403.159587  33.484 -1912.295399 -1924.618421 -1935.880325 -1776.943591
106228  gdb_106229                 CCC12C=CCC1C2C       2.42857    1.369830    1.168650   0.1568   90.75 -0.2213  0.0238  0.2451  1228.2610  0.206046 -351.164608 -351.155400 -351.154456 -351.198179  35.907 -2221.280204 -2235.944461 -2248.985353 -2066.605510
106229  gdb_106230                 CCC12C=CCC1C2O       2.56766    1.364120    1.194300   1.6003   83.33 -0.2214  0.0107  0.2321  1173.9545  0.182643 -387.089069 -387.080242 -387.079298 -387.122283  34.480 -2037.545568 -2050.671174 -2062.526074 -1895.761792
106230  gdb_106231                 CCC12N=COC1C2C       2.57984    1.436310    1.222110   1.3025   78.37 -0.2376  0.0175  0.2550  1137.0769  0.170923 -403.155372 -403.146511 -403.145567 -403.188977  33.149 -1930.547126 -1942.762216 -1954.024120 -1795.386080
106231  gdb_106232                 CCC12N=COC1C2O       2.73312    1.434640    1.257990   1.1941   71.03 -0.2393  0.0102  0.2495  1080.7475  0.147153 -439.076769 -439.068095 -439.067151 -439.110278  31.960 -1744.889803 -1755.444505 -1765.520417 -1622.783455
106232  gdb_106233                 CN1C2CC=CC12CO       2.64284    1.410110    1.220120   2.0515   79.92 -0.2265  0.0075  0.2340  1123.6835  0.171030 -403.121993 -403.113242 -403.112298 -403.155419  33.523 -1909.601503 -1921.885619 -1933.147524 -1774.328133
106233  gdb_106234                 COC12C=CCC1C2C       2.47062    1.464710    1.221660   1.0448   83.70 -0.2256  0.0191  0.2447  1151.6335  0.181976 -387.077519 -387.068555 -387.067611 -387.110787  34.401 -2030.297839 -2043.337476 -2055.192376 -1888.547949
106234  gdb_106235                 COC12C=CCC1C2O       2.61334    1.458460    1.248080   1.2669   76.32 -0.2239  0.0063  0.2302  1097.8470  0.158532 -423.001082 -422.992471 -422.991527 -423.034048  33.013 -1845.999701 -1857.483116 -1868.152024 -1717.175241
106235  gdb_106236                 OCC12C=CCC1C2O       2.60905    1.390860    1.200490   1.6602   76.02 -0.2253  0.0052  0.2306  1114.2409  0.159448 -423.009752 -423.001244 -423.000300 -423.042748  33.034 -1851.440204 -1862.988252 -1873.657160 -1722.634569
106236  gdb_106237                 OCC12N=CNC1C2O       2.74042    1.450090    1.256160   1.5983   67.81 -0.2137  0.0142  0.2279  1043.8097  0.136440 -455.120919 -455.112463 -455.111518 -455.153919  31.945 -1623.990154 -1633.792473 -1643.274761 -1507.941778
106237  gdb_106238                 OCC12N=COC1C2O       2.76470    1.453560    1.253410   0.7565   63.69 -0.2399  0.0018  0.2417  1029.3092  0.124040 -474.996030 -474.987771 -474.986826 -475.029075  30.522 -1557.892121 -1566.929506 -1575.818799 -1448.609547
106238  gdb_106239               CC1C2C(=N)OC12CO       2.61534    1.318480    1.054060   3.0600   74.19 -0.2579  0.0178  0.2756  1184.9612  0.146432 -439.053646 -439.044682 -439.043738 -439.087523  33.184 -1730.379913 -1740.752637 -1750.828549 -1608.504487
106239  gdb_106240               CC1C2C(=O)CC12CO       2.20302    1.444340    1.038870   4.7509   77.12 -0.2337 -0.0045  0.2292  1203.2982  0.157679 -423.014874 -423.005719 -423.004775 -423.048798  34.083 -1854.654305 -1865.796355 -1876.465263 -1726.430999
106240  gdb_106241               CC1C2C(=O)NC12CO       2.68838    1.275750    1.040810   4.3358   72.71 -0.2443  0.0078  0.2521  1188.2400  0.146770 -439.074835 -439.065878 -439.064934 -439.108543  33.278 -1743.676201 -1754.053317 -1764.129229 -1621.694727
106241  gdb_106242               CC1C2C(=O)OC12CO       2.60434    1.328100    1.057280   4.2562   68.86 -0.2730  0.0001  0.2732  1162.3693  0.134407 -458.957510 -458.948718 -458.947774 -458.991229  32.181 -1682.324646 -1691.916749 -1701.399665 -1567.087638
106242  gdb_106243               CC1N2C(=O)CC12CO       2.41812    1.465540    1.093880   3.6380   72.24 -0.2474 -0.0118  0.2356  1143.3754  0.146470 -439.067227 -439.058423 -439.057479 -439.100718  32.937 -1738.902113 -1749.375238 -1759.451150 -1616.784469
106243  gdb_106244               CCC12CC(=O)C1C2C       2.49824    1.243320    1.016630   3.5699   84.10 -0.2353 -0.0053  0.2300  1281.9827  0.181039 -387.095038 -387.085611 -387.084667 -387.129307  35.430 -2041.291170 -2054.040270 -2065.895170 -1900.169416
106244  gdb_106245               CCC12CC(=O)C1C2O       2.60632    1.251170    1.039400   3.2547   77.08 -0.2366 -0.0056  0.2310  1226.3307  0.157568 -423.020110 -423.011013 -423.010069 -423.054030  34.115 -1857.939942 -1869.118388 -1879.787296 -1729.714126
106245  gdb_106246               CCC12CC(=O)C1N2C       2.72425    1.244480    1.046570   2.7631   80.78 -0.2273 -0.0175  0.2098  1238.2056  0.169046 -403.125814 -403.116499 -403.115555 -403.160021  34.628 -1911.999215 -1923.929416 -1935.191320 -1777.215930
106246  gdb_106247               CCC12CC(=O)N1C2C       2.70367    1.255360    1.041290   4.2515   79.73 -0.2398 -0.0054  0.2344  1242.8663  0.169361 -403.144884 -403.135594 -403.134650 -403.179005  34.640 -1923.965812 -1935.911701 -1947.173605 -1789.128560
106247  gdb_106248               CCC12NC(=O)C1C2C       2.56792    1.276870    1.051100   4.0184   80.06 -0.2407  0.0117  0.2524  1240.4336  0.170128 -403.156123 -403.146912 -403.145967 -403.190062  34.596 -1931.018385 -1943.013848 -1954.275124 -1796.066927
106248  gdb_106249               CCC12NC(=O)C1C2O       2.69793    1.284880    1.076670   3.6220   73.01 -0.2453  0.0078  0.2531  1184.1224  0.146653 -439.079877 -439.070993 -439.070048 -439.113517  33.221 -1746.840101 -1757.263026 -1767.338310 -1624.815956
106249  gdb_106250               CCC12OC(=N)C1C2C       2.45710    1.348600    1.084990   3.0513   81.62 -0.2539  0.0230  0.2769  1223.6338  0.169747 -403.136137 -403.126897 -403.125953 -403.170171  34.540 -1918.476991 -1930.454255 -1941.716159 -1783.585146
106250  gdb_106251               CCC12OC(=N)C1C2O       2.51712    1.361220    1.103570   3.0150   74.41 -0.2504  0.0146  0.2650  1171.6152  0.146345 -439.058297 -439.049512 -439.048568 -439.091845  33.084 -1733.298457 -1743.783505 -1753.859417 -1611.216581
106251  gdb_106252               CCC12OC(=O)C1C2C       2.45667    1.354710    1.086100   4.3835   76.26 -0.2691  0.0052  0.2742  1202.6487  0.157781 -423.040052 -423.031018 -423.030074 -423.073913  33.486 -1870.453727 -1881.671705 -1892.340613 -1742.190887
106252  gdb_106253               CCC12OC(=O)C1C2O       2.52567    1.366020    1.105690   3.9992   69.15 -0.2654 -0.0040  0.2614  1150.0767  0.134346 -458.962482 -458.953887 -458.952943 -458.995911  32.022 -1685.444621 -1695.160343 -1704.643259 -1570.025635
106253  gdb_106254               CN1C2C(=O)CC12CO       2.79419    1.241840    1.043660   2.1395   73.44 -0.2338 -0.0238  0.2100  1186.5705  0.145881 -439.045784 -439.036761 -439.035817 -439.079913  33.168 -1725.446437 -1735.782138 -1745.858050 -1603.729144
106254  gdb_106255               COC12CC(=O)C1C2C       2.60999    1.305550    1.056840   3.7760   77.06 -0.2397 -0.0104  0.2293  1204.0966  0.156896 -423.006110 -422.996895 -422.995951 -423.040228  33.947 -1849.154816 -1860.259216 -1870.928124 -1721.053247
106255  gdb_106256               COC12CC(=O)C1C2O       2.73192    1.312370    1.081060   3.1757   70.08 -0.2419 -0.0111  0.2308  1149.2892  0.133346 -458.930799 -458.921889 -458.920945 -458.964648  32.657 -1665.563253 -1675.081310 -1684.564226 -1550.407822
106256  gdb_106257               OCC12CC(=O)C1C2O       2.62820    1.255400    1.038830   3.3345   69.80 -0.2429 -0.0131  0.2298  1173.9822  0.134315 -458.939911 -458.931127 -458.930183 -458.973577  32.686 -1671.281115 -1680.878238 -1690.361154 -1556.010849
106257  gdb_106258               OCC12NC(=O)C1C2O       2.85505    1.275220    1.060460   3.6290   65.54 -0.2486  0.0041  0.2527  1134.4650  0.123296 -474.998631 -474.990003 -474.989059 -475.032043  31.917 -1559.524272 -1568.330106 -1577.220026 -1450.471993
106258  gdb_106259               OCC12OC(=N)C1C2O       2.69603    1.325510    1.070310   2.6491   67.02 -0.2543  0.0091  0.2634  1133.7354  0.122895 -474.975781 -474.967221 -474.966277 -475.009247  31.800 -1545.185692 -1554.034196 -1562.924116 -1436.167298
106259  gdb_106260               OCC12OC(=O)C1C2O       2.73820    1.326960    1.068950   4.1782   61.94 -0.2762 -0.0025  0.2737  1113.6761  0.110715 -494.877366 -494.868877 -494.867932 -494.910839  30.898 -1495.700332 -1503.704837 -1512.001133 -1393.423895
106260  gdb_106261             CC12CC(CO)(C1)C2=O       3.02831    1.260910    1.082100   2.9611   76.39 -0.2395  0.0087  0.2482  1185.8848  0.158180 -422.998914 -422.989861 -422.988917 -423.032790  33.661 -1844.639262 -1855.845317 -1866.514225 -1716.385835
106261  gdb_106262             CC12CC(CO)(N1)C2=O       3.05415    1.274910    1.080330   2.9044   73.14 -0.2478 -0.0034  0.2444  1167.4825  0.146172 -439.028616 -439.019589 -439.018645 -439.062529  33.230 -1714.673363 -1725.006553 -1735.082465 -1592.820527
106262  gdb_106263             CC12CC(CO)(O1)C2=O       3.04424    1.280820    1.079040   2.0369   69.69 -0.2523 -0.0102  0.2422  1155.0774  0.133056 -458.909665 -458.900574 -458.899630 -458.943867  32.929 -1652.301478 -1661.705955 -1671.188871 -1537.367557
106263  gdb_106264             CCC12CC(C)(C1)C2=O       2.94261    1.236440    1.071930   2.8152   83.67 -0.2294  0.0178  0.2472  1249.3957  0.181281 -387.078531 -387.069114 -387.068170 -387.112666  35.237 -2030.932879 -2043.688254 -2055.543154 -1889.727038
106264  gdb_106265             CCC12CC(C)(N1)C2=O       2.86758    1.271550    1.100530   3.3086   80.52 -0.2386  0.0051  0.2437  1217.6068  0.169331 -403.109767 -403.100415 -403.099471 -403.143829  34.750 -1901.929578 -1913.836562 -1925.098466 -1767.055304
106265  gdb_106266             CCC12CC(C)(O1)C2=O       2.82626    1.313130    1.125930   2.5665   76.98 -0.2436 -0.0021  0.2415  1186.0058  0.156272 -422.992465 -422.983080 -422.982136 -423.026632  34.416 -1840.592456 -1851.590179 -1862.259087 -1712.521634
106266  gdb_106267             CCC12CC(O)(C1)C2=O       2.96516    1.253250    1.081950   1.7163   75.89 -0.2370  0.0083  0.2453  1191.2722  0.157531 -423.002846 -422.993556 -422.992612 -423.037118  34.143 -1847.106627 -1858.163963 -1868.832871 -1719.101694
106267  gdb_106268             COC12CC(C)(C1)C2=O       3.01719    1.305850    1.109630   2.3109   76.63 -0.2235  0.0106  0.2341  1173.8540  0.157365 -422.992653 -422.983446 -422.982502 -423.026700  33.706 -1840.710428 -1851.819847 -1862.488755 -1712.564305
106268  gdb_106269             COC12CC(O)(C1)C2=O       3.03690    1.322360    1.121270   1.1742   68.88 -0.2296  0.0013  0.2309  1117.2375  0.133543 -458.914072 -458.905010 -458.904066 -458.948176  32.648 -1655.066910 -1664.489585 -1673.972501 -1540.071493
106269  gdb_106270             OCC12CC(O)(C1)C2=O       3.03333    1.273850    1.091610   2.0401   68.77 -0.2432  0.0002  0.2434  1130.5116  0.134382 -458.923024 -458.914093 -458.913149 -458.957066  32.598 -1660.684371 -1670.189250 -1679.672166 -1545.650048
106270  gdb_106271              CC12CC(CO)(C1)C2O       2.72902    1.219000    1.005810   1.9686   79.17 -0.2446  0.0645  0.3091  1262.6902  0.181052 -424.176002 -424.166408 -424.165464 -424.210081  36.448 -1955.420955 -1968.064634 -1979.919534 -1813.923951
106271  gdb_106272              CC12CC(CO)(O1)C2O       2.74365    1.325600    1.092850   1.7997   72.06 -0.2522  0.0684  0.3207  1168.8483  0.157299 -460.101760 -460.092733 -460.091789 -460.135212  34.543 -1772.500199 -1783.721943 -1794.390851 -1643.724685
106272  gdb_106273              CC1C2(C)CC1(CO)C2       2.64574    1.233300    1.001550   1.3090   87.10 -0.2614  0.0765  0.3379  1306.4867  0.204485 -388.247574 -388.237698 -388.236754 -388.281889  37.639 -2136.666262 -2150.910717 -2163.951609 -1982.202412
106273  gdb_106274              CC1C2(C)CC1(CO)O2       2.56151    1.321010    1.036080   2.4691   79.34 -0.2377  0.0785  0.3162  1245.2592  0.180334 -424.169913 -424.160339 -424.159395 -424.203899  36.386 -1951.600053 -1964.256282 -1976.111182 -1810.044690
106274  gdb_106275              CC1C2(O)CC1(CO)C2       2.69932    1.243840    1.012030   1.4442   79.48 -0.2514  0.0734  0.3248  1248.4889  0.181119 -424.174710 -424.165150 -424.164206 -424.208728  36.393 -1954.610214 -1967.275228 -1979.130128 -1813.074931
106275  gdb_106276              CCC12CC(C)(C1)C2C       2.60450    1.223570    0.995820   0.1295   93.95 -0.2742  0.0894  0.3635  1364.7506  0.227885 -352.328490 -352.318384 -352.317440 -352.363023  38.942 -2323.775014 -2339.652874 -2353.879758 -2156.333022
106276  gdb_106277              CCC12CC(C)(C1)C2O       2.69340    1.220920    1.005890   1.4056   86.45 -0.2433  0.0728  0.3161  1316.8248  0.204396 -388.256380 -388.246548 -388.245603 -388.290642  37.742 -2142.192107 -2156.464171 -2169.504436 -1987.694998
106277  gdb_106278              CCC12CC(C)(O1)C2C       2.62190    1.306860    1.059690   1.5659   86.69 -0.2274  0.0916  0.3189  1283.3822  0.203358 -388.251450 -388.241530 -388.240586 -388.285694  37.937 -2139.098487 -2153.315331 -2166.356223 -1984.590084
106278  gdb_106279              CCC12CC(C)(O1)C2O       2.72675    1.306210    1.077750   1.6127   79.39 -0.2442  0.0850  0.3292  1231.6136  0.180370 -424.181680 -424.172254 -424.171310 -424.215581  36.090 -1958.983952 -1971.733052 -1983.587952 -1817.375251
106279  gdb_106280              CCC12CC(O)(C1)C2C       2.65623    1.233610    1.005780   1.2589   86.30 -0.2528  0.0818  0.3345  1306.8761  0.204557 -388.255465 -388.245695 -388.244750 -388.289655  37.676 -2141.617936 -2155.928906 -2168.969171 -1987.075647
106280  gdb_106281              CCC12CC(O)(C1)C2O       2.77581    1.241360    1.023840   1.3323   78.91 -0.2565  0.0739  0.3304  1251.6709  0.181110 -424.184084 -424.174608 -424.173663 -424.217968  36.394 -1960.492483 -1973.210208 -1985.064481 -1818.873115
106281  gdb_106282              COC12CC(C)(C1)C2C       2.67046    1.296770    1.047040   1.0127   87.01 -0.2438  0.0913  0.3351  1279.3288  0.204110 -388.246577 -388.236709 -388.235765 -388.280976  37.332 -2136.040636 -2150.290110 -2163.331002 -1981.629496
106282  gdb_106283              COC12CC(C)(C1)C2O       2.81960    1.294460    1.063190   1.2918   79.59 -0.2486  0.0841  0.3327  1226.8683  0.180752 -424.174991 -424.165451 -424.164507 -424.209031  36.010 -1954.786544 -1967.464108 -1979.319008 -1813.265067
106283  gdb_106284              COC12CC(O)(C1)C2C       2.72120    1.308170    1.057490   2.1059   79.36 -0.2394  0.0758  0.3152  1222.8127  0.180697 -424.170354 -424.160823 -424.159879 -424.204397  36.105 -1951.876785 -1964.559997 -1976.414897 -1810.357190
106284  gdb_106285              COC12CC(O)(C1)C2O       2.80025    1.308230    1.066380   3.7039   71.88 -0.2448  0.0661  0.3110  1176.9503  0.156880 -460.095166 -460.085816 -460.084871 -460.129094  35.045 -1768.362405 -1779.381463 -1790.049744 -1639.885585
106285  gdb_106286              OCC12CC(O)(C1)C2O       2.82147    1.252280    1.029530   0.4938   72.09 -0.2556  0.0730  0.3286  1193.5749  0.157650 -460.103341 -460.094059 -460.093115 -460.137078  35.124 -1773.492291 -1784.554020 -1795.222928 -1644.895617
106286  gdb_106287             CC12CC(CO)(C1)C=C2       3.71379    1.154530    1.077860   1.3500   83.62 -0.2192  0.0203  0.2395  1220.5424  0.182064 -387.057178 -387.048426 -387.047482 -387.090180  34.664 -2017.533679 -2030.706348 -2042.561248 -1875.616871
106287  gdb_106288             CC12CC(CO)(O1)C=C2       3.49335    1.257670    1.174140   2.3248   75.45 -0.2365  0.0003  0.2367  1132.1983  0.157991 -422.982919 -422.974461 -422.973517 -423.015694  33.268 -1834.602255 -1846.181679 -1856.850587 -1705.657941
106288  gdb_106289             CCC12CC(C)(C1)C=C2       3.58793    1.146100    1.074190   0.1435   90.51 -0.2199  0.0177  0.2376  1277.9137  0.205457 -351.137032 -351.128059 -351.127115 -351.170131  36.008 -2203.976015 -2218.787738 -2231.828630 -2049.005138
106289  gdb_106290             CCC12CC(C)(O1)C=C2       3.42570    1.242400    1.159440   1.4783   82.85 -0.2288  0.0054  0.2342  1193.4640  0.181043 -387.061409 -387.052578 -387.051634 -387.094470  34.852 -2020.188669 -2033.311765 -2045.166665 -1878.308885
106290  gdb_106291             CCC12CC(O)(C1)C=C2       3.62637    1.158100    1.086060   1.3205   82.85 -0.2260  0.0120  0.2381  1218.7551  0.181872 -387.062413 -387.053717 -387.052773 -387.095271  34.859 -2020.818688 -2034.026498 -2045.881398 -1878.811519
106291  gdb_106292             COC12CC(C)(C1)C=C2       3.69654    1.212390    1.125060   1.0716   83.48 -0.2262  0.0133  0.2395  1194.6789  0.181636 -387.053268 -387.044584 -387.043640 -387.086083  34.392 -2015.080119 -2028.295458 -2040.150358 -1873.045967
106292  gdb_106293             COC12CC(O)(C1)C=C2       3.73839    1.225210    1.137800   1.1637   75.86 -0.2315  0.0075  0.2390  1136.7941  0.157994 -422.977415 -422.969019 -422.968075 -423.009959  33.258 -1831.148446 -1842.766775 -1853.435683 -1702.059177
106293  gdb_106294             OCC12CC(O)(C1)C=C2       3.75594    1.166860    1.089900   2.1232   76.01 -0.2251  0.0143  0.2394  1161.4472  0.158498 -422.982593 -422.974133 -422.973189 -423.015325  33.504 -1834.397687 -1845.975856 -1856.644764 -1705.426390
106294  gdb_106295              CC12CC(CO)(C1)CC2       3.44134    1.132890    1.049370   1.2797   85.84 -0.2606  0.0751  0.3357  1271.0964  0.206524 -388.288960 -388.279958 -388.279014 -388.322144  35.765 -2162.636350 -2177.429247 -2190.470139 -2007.462787
106295  gdb_106296              CC12CC(CO)(C1)CO2       3.69687    1.141990    1.072000   2.6727   78.78 -0.2310  0.0678  0.2989  1219.8639  0.182282 -424.208337 -424.199541 -424.198597 -424.241422  34.423 -1975.711459 -1988.855890 -2000.710790 -1833.590711
106296  gdb_106297              CC12CC(CO)(C1)OC2       3.68786    1.163170    1.091380   2.5596   78.40 -0.2453  0.0778  0.3232  1206.9004  0.182809 -424.211081 -424.202508 -424.201564 -424.243825  34.059 -1977.433344 -1990.717709 -2002.572609 -1835.098615
106297  gdb_106298              CC12CC(CO)(CC1)O2       3.23756    1.237790    1.142630   2.2776   78.00 -0.2467  0.0749  0.3216  1181.0563  0.182647 -424.218664 -424.209991 -424.209047 -424.251571  34.314 -1982.191744 -1995.413359 -2007.268259 -1839.959299
106298  gdb_106299              CCC12CC(C)(C1)CC2       3.35005    1.122120    1.040950   0.0547   92.71 -0.2766  0.0835  0.3601  1332.0869  0.229936 -352.368253 -352.359034 -352.358090 -352.401616  37.069 -2348.726654 -2365.161115 -2379.387999 -2180.550477
106299  gdb_106300              CCC12CC(C)(C1)CO2       3.58616    1.150600    1.084290   1.5167   85.78 -0.2328  0.0855  0.3183  1268.4298  0.205694 -388.289089 -388.280069 -388.279125 -388.322296  35.733 -2162.717299 -2177.498901 -2190.539793 -2007.558168
106300  gdb_106301              CCC12CC(C)(C1)OC2       3.58808    1.129610    1.063860   1.6092   85.60 -0.2321  0.0797  0.3118  1280.8941  0.205686 -388.287961 -388.278942 -388.277998 -388.321235  35.739 -2162.009468 -2176.791698 -2189.832590 -2006.892381
106301  gdb_106302              CCC12CC(C)(CC1)O2       3.20909    1.215650    1.121280   1.3992   85.41 -0.2373  0.0862  0.3235  1247.1381  0.205647 -388.296652 -388.287564 -388.286620 -388.329984  35.927 -2167.463149 -2182.202081 -2195.242973 -2012.382457
106302  gdb_106303              CCC12CC(O)(C1)CC2       3.39082    1.132090    1.051410   1.3441   85.12 -0.2483  0.0779  0.3262  1273.6163  0.206463 -388.294060 -388.285128 -388.284184 -388.327163  35.888 -2165.836646 -2180.673469 -2193.714361 -2010.612255
106303  gdb_106304              CCC12CC(O)(C1)CO2       3.61540    1.162630    1.096100   1.1683   78.26 -0.2382  0.0631  0.3012  1209.8102  0.182124 -424.212827 -424.204099 -424.203155 -424.245767  34.568 -1978.528974 -1991.716076 -2003.570976 -1836.317237
106304  gdb_106305              COC12CC(C)(C1)CC2       3.45131    1.184750    1.087820   1.0856   85.78 -0.2397  0.0838  0.3235  1249.1110  0.206130 -388.284718 -388.275760 -388.274816 -388.317887  35.479 -2159.974457 -2174.794964 -2187.835856 -2004.791481
106305  gdb_106306              COC12CC(C)(C1)OC2       3.69102    1.193170    1.113590   1.3194   78.71 -0.2376  0.0773  0.3149  1198.0534  0.181731 -424.202492 -424.193691 -424.192746 -424.235658  34.210 -1972.043669 -1985.184962 -1997.039235 -1829.973749
106306  gdb_106307              COC12CC(O)(C1)CC2       3.49052    1.196080    1.099800   1.4400   78.23 -0.2419  0.0756  0.3175  1191.3323  0.182556 -424.209650 -424.200959 -424.200015 -424.242611  34.326 -1976.535378 -1989.745698 -2001.600598 -1834.336819
106307  gdb_106308              OCC12CC(O)(C1)CC2       3.48605    1.143480    1.060340   1.9578   78.32 -0.2498  0.0721  0.3219  1212.5062  0.183029 -424.214924 -424.206206 -424.205262 -424.247857  34.587 -1979.844861 -1993.038237 -2004.893138 -1837.628731
106308  gdb_106309              OCC12CC(O)(C1)CO2       3.71715    1.175400    1.103370   2.6232   71.00 -0.2509  0.0557  0.3066  1148.6967  0.159179 -460.134655 -460.126368 -460.125424 -460.167144  32.906 -1793.142108 -1804.828208 -1815.497116 -1663.762302
106309  gdb_106310                CC1C2C(C)CC12CO       2.65363    1.155810    0.985700   1.5626   86.18 -0.2442  0.0736  0.3178  1337.0202  0.205166 -388.261880 -388.252005 -388.251061 -388.296245  37.580 -2145.643406 -2159.888488 -2172.929380 -1991.210931
106310  gdb_106311                CC1C2C(C)OC12CO       2.79714    1.219680    1.014960   1.1775   78.95 -0.2319  0.0684  0.3003  1268.4739  0.180869 -424.184443 -424.174787 -424.173843 -424.218696  36.188 -1960.717759 -1973.322532 -1985.177432 -1819.329941
106311  gdb_106312                CC1C2C(O)CC12CO       2.75891    1.167730    1.003690   0.8948   79.08 -0.2471  0.0676  0.3147  1270.5107  0.181642 -424.190035 -424.180435 -424.179491 -424.224189  36.285 -1964.226789 -1976.866703 -1988.721603 -1822.776848
106312  gdb_106313              CC1CC2(CO)C(O)C12       2.83874    1.155660    1.007870   0.9586   79.02 -0.2446  0.0545  0.2991  1279.9566  0.181500 -424.188603 -424.178971 -424.178027 -424.222766  36.371 -1963.328196 -1975.948030 -1987.802930 -1821.883903
106313  gdb_106314                CC1CC2(CO)C1N2C       2.30783    1.329990    1.054480   2.7863   82.96 -0.2427  0.0834  0.3261  1268.1424  0.193498 -404.303993 -404.294517 -404.293572 -404.337905  36.177 -2023.465521 -2037.071799 -2049.519068 -1875.126159
106314  gdb_106315                CC1N2C(C)CC12CO       2.65763    1.255480    1.078250   2.5788   82.37 -0.2285  0.0774  0.3059  1250.4039  0.193996 -404.304874 -404.295453 -404.294508 -404.338517  36.277 -2024.018357 -2037.659147 -2050.106416 -1875.510194
106315  gdb_106316              CC1OC2(CO)C(O)C12       3.00774    1.219990    1.041360   0.6796   71.38 -0.2339  0.0629  0.2968  1208.5444  0.157717 -460.110524 -460.101377 -460.100432 -460.144280  34.493 -1777.999688 -1789.146131 -1799.814411 -1649.414937
106316  gdb_106317                CCC12CC(C)C1C2C       2.61479    1.156430    0.990250   0.2448   93.45 -0.2377  0.0840  0.3217  1388.8473  0.228361 -352.340527 -352.330366 -352.329421 -352.375119  38.978 -2331.328339 -2347.171687 -2361.397943 -2163.923371
106317  gdb_106318                CCC12CC(C)C1C2O       2.79232    1.159680    1.016250   1.6118   86.22 -0.2362  0.0698  0.3060  1329.0176  0.204710 -388.268218 -388.258313 -388.257369 -388.302586  37.739 -2149.620558 -2163.846815 -2176.887707 -1995.189966
106318  gdb_106319                CCC12CC(O)C1C2C       2.71785    1.168410    1.008030   1.4458   86.32 -0.2417  0.0738  0.3155  1322.5210  0.204792 -388.268785 -388.258876 -388.257932 -388.303181  37.719 -2149.976356 -2164.200102 -2177.240994 -1995.563334
106319  gdb_106320                CCC12CC(O)C1C2O       2.95150    1.174510    1.042920   2.6231   78.58 -0.2315  0.0605  0.2921  1256.6286  0.181879 -424.198041 -424.188758 -424.187813 -424.231780  35.843 -1969.250626 -1982.089460 -1993.943733 -1827.540269
106320  gdb_106321                CCC12CC(O)C1N2C       2.90228    1.182940    1.036550   2.1690   83.05 -0.2257  0.0692  0.2949  1279.5107  0.192733 -404.303202 -404.293383 -404.292439 -404.337601  36.963 -2022.969162 -2036.360204 -2048.808100 -1874.935396
106321  gdb_106322                CCC12OC(C)C1C2C       2.56118    1.248510    1.066800   1.3694   86.41 -0.2266  0.0815  0.3081  1300.7986  0.204212 -388.265662 -388.255760 -388.254815 -388.300026  37.527 -2148.016645 -2162.244784 -2175.285049 -1993.583543
106322  gdb_106323                CCC12OC(C)C1C2O       2.74466    1.248860    1.097410   1.7331   78.78 -0.2285  0.0699  0.2984  1240.0553  0.181081 -424.192029 -424.182630 -424.181685 -424.225931  35.815 -1965.478042 -1978.244085 -1990.098358 -1823.869969
106323  gdb_106324                CN1C2C(O)CC12CO       2.98239    1.183250    1.031570   1.7861   75.70 -0.2334  0.0631  0.2964  1226.5308  0.169524 -440.224335 -440.214753 -440.213809 -440.258893  35.525 -1837.146177 -1848.908205 -1860.170109 -1702.327123
106324  gdb_106325              CN1CC2(CO)C(O)C12       2.86403    1.197380    1.036600   2.6551   76.14 -0.2022  0.0595  0.2617  1236.3677  0.169748 -440.219334 -440.209883 -440.208938 -440.253381  35.322 -1834.008004 -1845.852236 -1857.113513 -1698.868293
106325  gdb_106326                COC12CC(C)C1C2C       2.68881    1.223800    1.027840   0.9366   86.39 -0.2339  0.0838  0.3177  1306.9958  0.204236 -388.253801 -388.243832 -388.242888 -388.288294  37.512 -2140.573761 -2154.759857 -2167.800749 -1986.221607
106326  gdb_106327                COC12CC(C)C1C2O       2.86821    1.228230    1.054270   1.7797   79.20 -0.2308  0.0661  0.2969  1248.0508  0.180654 -424.180583 -424.170891 -424.169947 -424.214790  36.239 -1958.295574 -1970.877757 -1982.732657 -1816.878891
106327  gdb_106328                COC12CC(O)C1C2C       2.79586    1.239080    1.047750   1.5176   79.27 -0.2340  0.0717  0.3057  1240.6983  0.180702 -424.181572 -424.171864 -424.170920 -424.215889  36.228 -1958.916181 -1971.488323 -1983.343223 -1817.568523
106328  gdb_106329                COC12CC(O)C1C2O       3.04169    1.246110    1.082210   2.3295   71.53 -0.2230  0.0581  0.2811  1175.9752  0.157748 -460.110244 -460.101141 -460.100197 -460.143912  34.384 -1777.823986 -1788.998039 -1799.666947 -1649.184013
106329  gdb_106330                COC12CN(C)C1C2C       2.73799    1.256800    1.045060   1.7295   83.57 -0.1967  0.0796  0.2763  1271.2568  0.192131 -404.283873 -404.273928 -404.272984 -404.318453  36.727 -2010.840040 -2024.152016 -2036.599912 -1862.919854
106330  gdb_106331                COC12CN(C)C1C2O       2.91981    1.266120    1.077540   1.4564   76.37 -0.1976  0.0639  0.2615  1209.2589  0.168837 -440.209761 -440.200204 -440.199259 -440.243932  35.268 -1828.000860 -1839.778577 -1851.039853 -1692.938961
106331  gdb_106332                OCC12CC(O)C1C2O       2.99772    1.176290    1.041390   2.2822   71.38 -0.2406  0.0544  0.2951  1202.4132  0.158755 -460.119285 -460.110341 -460.109396 -460.152724  34.348 -1783.497295 -1794.771121 -1805.439402 -1654.713623
106332  gdb_106333             CCC12CC(C1)(C2)C#C       4.81161    0.912820    0.884860   0.9522   91.57 -0.2544  0.0479  0.3023  1407.0249  0.181723 -349.885183 -349.876191 -349.875247 -349.918702  35.165 -2046.281121 -2059.303815 -2071.158715 -1904.944759
106333  gdb_106334             CCC12CC(C1)(C2)C#N       4.80321    0.914650    0.886640   4.6540   85.57 -0.3051  0.0282  0.3332  1377.0096  0.171618 -365.992749 -365.984123 -365.983178 -366.026109  33.011 -1965.175583 -1977.538765 -1988.800042 -1830.116821
106334  gdb_106335             CCC12CC(C1)(N2)C#N       4.73511    0.947640    0.913380   4.7524   82.15 -0.2581  0.0113  0.2694  1332.9692  0.159883 -382.025152 -382.016595 -382.015651 -382.058448  32.455 -1836.904586 -1848.421886 -1859.090794 -1708.183037
106335  gdb_106336             CCC12CC(C1)(O2)C#C       4.61711    0.979190    0.936840   1.8246   84.18 -0.2367  0.0192  0.2559  1322.9910  0.156802 -385.798698 -385.789780 -385.788835 -385.832209  34.280 -1855.677772 -1866.969169 -1877.637450 -1727.451328
106336  gdb_106337             CCC12CC(C1)(O2)C#N       4.61752    0.980820    0.938540   4.9294   78.33 -0.2600 -0.0025  0.2575  1294.8721  0.146513 -401.902560 -401.893991 -401.893047 -401.935906  32.228 -1772.247941 -1782.869158 -1792.945070 -1650.295332
106337  gdb_106338             COC12CC(C1)(C2)C#C       5.12181    0.946740    0.924120   1.1528   84.53 -0.2469  0.0452  0.2921  1320.1863  0.157844 -385.802648 -385.793899 -385.792954 -385.836047  33.590 -1858.156433 -1869.553879 -1880.222159 -1729.859708
106338  gdb_106339             COC12CC(C1)(C2)C#N       5.11458    0.948650    0.926130   4.3000   78.71 -0.2699  0.0252  0.2950  1290.6776  0.147721 -401.909681 -401.901297 -401.900353 -401.942926  31.432 -1776.716432 -1787.453739 -1797.529651 -1654.700445
106339  gdb_106340             OCC12CC(C1)(C2)C#C       4.97206    0.916820    0.889090   1.9632   84.62 -0.2537  0.0459  0.2996  1347.2161  0.158244 -385.804334 -385.795545 -385.794601 -385.837716  33.879 -1859.214413 -1870.586759 -1881.255667 -1730.907020
106340  gdb_106341             OCC12CC(C1)(C2)C#N       4.95743    0.920080    0.892030   5.5136   78.65 -0.2813  0.0263  0.3076  1315.9452  0.148132 -401.911787 -401.903368 -401.902424 -401.945007  31.716 -1778.037966 -1788.753310 -1798.829222 -1656.006291
106341  gdb_106342             OCC12CC(C1)(N2)C#N       4.77783    0.962830    0.925480   3.5012   74.83 -0.2717  0.0024  0.2741  1263.9156  0.136818 -417.945332 -417.937184 -417.936240 -417.978222  30.839 -1650.483584 -1660.479803 -1669.962719 -1534.622205
106342  gdb_106343             OCC12CC(C1)(O2)C#C       4.66778    0.993370    0.947960   2.0133   76.79 -0.2477  0.0102  0.2578  1256.8242  0.133752 -421.719103 -421.710586 -421.709641 -421.752203  32.683 -1669.397961 -1679.163256 -1688.645544 -1554.028549
106343  gdb_106344             OCC12CC(C1)(O2)C#N       4.68908    0.991220    0.947170   3.5923   71.01 -0.2706 -0.0110  0.2596  1231.7581  0.123374 -437.822094 -437.813902 -437.812957 -437.855065  30.687 -1585.421569 -1594.501624 -1603.390917 -1476.348582
106344  gdb_106345             CCC12CC(C1)(C2)C=O       4.77361    0.896880    0.868390   3.0442   84.93 -0.2434 -0.0249  0.2185  1414.3846  0.181532 -387.060432 -387.051320 -387.050376 -387.094756  34.057 -2019.575593 -2032.522359 -2044.377259 -1878.488352
106345  gdb_106346             CCC12CC(C1)(O2)C=O       4.70379    0.946730    0.915350   2.7560   77.41 -0.2472 -0.0391  0.2082  1336.6604  0.156466 -422.974715 -422.965574 -422.964630 -423.009537  33.309 -1829.454171 -1840.605006 -1851.273914 -1701.794368
106346  gdb_106347             COC12CC(C1)(C2)C=O       4.99126    0.934230    0.907770   3.4141   78.34 -0.2507 -0.0277  0.2230  1325.4764  0.157840 -422.978250 -422.969452 -422.968508 -423.012272  32.387 -1831.672416 -1843.038486 -1853.707394 -1703.510605
106347  gdb_106348             OCC12CC(C1)(C2)C=O       4.91830    0.901510    0.872790   3.4348   78.05 -0.2435 -0.0245  0.2190  1352.0261  0.158152 -422.979780 -422.970899 -422.969955 -423.013884  32.734 -1832.632504 -1843.946492 -1854.615400 -1704.522149
106348  gdb_106349             OCC12CC(C1)(N2)C=O       4.85086    0.935690    0.902260   1.1281   74.02 -0.2552 -0.0418  0.2134  1301.7388  0.147012 -439.016252 -439.007659 -439.006715 -439.050016  31.805 -1706.914841 -1717.520371 -1727.596283 -1584.968507
106349  gdb_106350             OCC12CC(C1)(O2)C=O       4.80337    0.956340    0.922210   1.2176   70.10 -0.2584 -0.0453  0.2131  1271.6199  0.133430 -458.894759 -458.886042 -458.885098 -458.928941  31.730 -1642.947829 -1652.586995 -1662.069911 -1528.001358
106350  gdb_106351             CCC12CC(C1)C(=N)O2       3.08060    1.343340    1.148840   3.2371   80.58 -0.2521  0.0343  0.2864  1152.4730  0.172168 -403.155302 -403.147209 -403.146265 -403.187875  32.011 -1930.503201 -1943.200218 -1954.462122 -1794.694565
106351  gdb_106352             CCC12CC(C1)C(=O)C2       3.26954    1.199270    1.068080   3.2401   82.42 -0.2314 -0.0028  0.2287  1218.6577  0.183281 -387.110812 -387.102460 -387.101516 -387.143745  32.926 -2051.189497 -2064.613169 -2076.468069 -1909.229390
106352  gdb_106353             CCC12CC(C1)C(=O)N2       3.19685    1.269850    1.111230   3.9523   79.13 -0.2364  0.0230  0.2593  1172.6259  0.172250 -403.170450 -403.162254 -403.161309 -403.203090  32.368 -1940.008707 -1952.641091 -1963.902367 -1804.242115
106353  gdb_106354             CCC12CC(C1)C(=O)O2       3.09695    1.343810    1.151400   4.3935   75.26 -0.2602  0.0162  0.2763  1132.0025  0.160040 -423.056944 -423.049003 -423.048059 -423.089441  31.027 -1881.053609 -1892.957455 -1903.626363 -1751.934847
106354  gdb_106355             CCC12CC(O1)C(=O)C2       3.38508    1.243260    1.110050   3.1661   75.20 -0.2304 -0.0165  0.2139  1159.5091  0.158946 -423.029545 -423.021362 -423.020418 -423.062374  31.726 -1863.860490 -1875.612478 -1886.281386 -1734.950061
106355  gdb_106356             COC12CC(C1)C(=O)C2       3.44274    1.250870    1.114790   2.6895   75.58 -0.2376 -0.0079  0.2297  1141.0697  0.159506 -423.026639 -423.018571 -423.017627 -423.059342  31.303 -1862.036949 -1873.861101 -1884.530009 -1733.047454
106356  gdb_106357             OCC12CC(C1)C(=N)O2       3.10901    1.369530    1.160210   2.0723   73.33 -0.2619  0.0264  0.2883  1093.4586  0.149067 -439.075976 -439.068273 -439.067329 -439.108185  30.447 -1744.392189 -1755.556201 -1765.632113 -1621.470078
106357  gdb_106358             OCC12CC(C1)C(=O)C2       3.31864    1.221780    1.082080   4.2730   75.57 -0.2304 -0.0016  0.2289  1156.8263  0.159953 -423.031223 -423.023129 -423.022185 -423.063911  31.562 -1864.913450 -1876.721287 -1887.390195 -1735.914542
106358  gdb_106359             OCC12CC(C1)C(=O)N2       3.12699    1.330940    1.134090   4.9480   72.18 -0.2350  0.0243  0.2593  1105.2546  0.148993 -439.091100 -439.083220 -439.082276 -439.123437  30.888 -1753.882635 -1764.935578 -1775.011490 -1631.040846
106359  gdb_106360             OCC12CC(C1)C(=O)O2       3.12514    1.370330    1.163030   3.4632   68.05 -0.2668  0.0080  0.2749  1073.1011  0.136932 -458.977602 -458.970048 -458.969104 -459.009748  29.459 -1694.932557 -1705.301516 -1714.784432 -1578.708478
106360  gdb_106361             OCC12CC(O1)C(=O)C2       3.42723    1.263620    1.126860   2.7874   67.89 -0.2362 -0.0217  0.2145  1097.7493  0.135825 -458.950609 -458.942805 -458.941861 -458.983076  30.163 -1677.994207 -1688.206288 -1697.689204 -1561.971557
106361  gdb_106362               CC1=CC2(CO)CC1C2       3.16385    1.198450    1.045330   1.1566   84.84 -0.2099  0.0279  0.2378  1246.1885  0.182551 -387.059675 -387.050890 -387.049946 -387.092945  34.175 -2019.100569 -2032.252530 -2044.107430 -1877.351933
106362  gdb_106363               CC1=CC2(CO)CC1O2       3.28558    1.238100    1.088960   2.4193   76.60 -0.2288  0.0070  0.2359  1183.8020  0.158502 -422.981652 -422.973124 -422.972179 -423.014774  32.769 -1833.807201 -1845.342699 -1856.010980 -1705.080632
106363  gdb_106364             CCC12CC(C1)C(C)=C2       3.12703    1.178860    1.037960   0.1691   91.74 -0.2107  0.0254  0.2361  1304.5020  0.205962 -351.139656 -351.130661 -351.129716 -351.172996  35.510 -2205.622599 -2220.420516 -2233.460781 -2050.802951
106364  gdb_106365             CCC12CC(O1)C(C)=C2       3.24625    1.218830    1.076210   1.6838   84.05 -0.2220  0.0122  0.2341  1244.7764  0.181579 -387.060289 -387.051393 -387.050449 -387.093685  34.337 -2019.485859 -2032.568167 -2044.423067 -1877.816290
106365  gdb_106366             COC12CC(C1)C(C)=C2       3.32221    1.220720    1.082150   1.2388   84.60 -0.2168  0.0212  0.2381  1226.5642  0.182084 -387.056236 -387.047489 -387.046544 -387.089401  33.926 -2016.942565 -2030.118372 -2041.972644 -1875.128041
106366  gdb_106367                CC1CC2(CO)CC1C2       2.88031    1.233100    1.072090   1.3387   85.47 -0.2615  0.0745  0.3360  1251.9628  0.207088 -388.283705 -388.274831 -388.273887 -388.316919  35.149 -2159.338790 -2174.212008 -2187.252901 -2004.184052
106367  gdb_106368                CC1CC2(CO)CC1O2       3.63624    1.158760    1.105810   2.1617   77.74 -0.2528  0.0793  0.3321  1204.4216  0.183291 -424.212724 -424.204280 -424.203336 -424.245420  33.527 -1978.464341 -1991.829655 -2003.684555 -1836.099492
106368  gdb_106369                CC1OC2(CO)CC1C2       2.73676    1.398130    1.153320   2.3981   78.21 -0.2449  0.0832  0.3281  1157.0267  0.183248 -424.210318 -424.201883 -424.200939 -424.243054  33.551 -1976.954554 -1990.325516 -2002.180416 -1834.614805
106369  gdb_106370              CCC12CC(C1)C(C)C2       3.17533    1.134890    1.040190   0.0901   92.35 -0.2821  0.0851  0.3672  1333.5163  0.230571 -352.363056 -352.353982 -352.353038 -352.396401  36.426 -2345.465490 -2361.990939 -2376.217823 -2177.278017
106370  gdb_106371              CCC12CC(C1)C(C)O2       3.03053    1.258500    1.119010   1.2925   85.62 -0.2327  0.0889  0.3216  1241.1660  0.206065 -388.288444 -388.279532 -388.278588 -388.321696  35.267 -2162.312555 -2177.161928 -2190.202820 -2007.181663
106371  gdb_106372              CCC12CC(C1)C(O)C2       3.25928    1.144800    1.054450   1.3428   85.14 -0.2557  0.0829  0.3386  1271.8694  0.206957 -388.288600 -388.279752 -388.278808 -388.321811  35.249 -2162.410447 -2177.299980 -2190.340872 -2007.253826
106372  gdb_106373              CCC12CC(O1)C(C)C2       3.59838    1.138570    1.080190   1.5162   85.12 -0.2399  0.0882  0.3281  1275.2133  0.206252 -388.289632 -388.280729 -388.279785 -388.322849  35.211 -2163.058036 -2177.913057 -2190.953949 -2007.905181
106373  gdb_106374              CCC12CC(O1)C(O)C2       2.85497    1.332940    1.151730   2.1904   77.53 -0.2416  0.0763  0.3179  1168.9427  0.183130 -424.215884 -424.207413 -424.206468 -424.248908  33.558 -1980.447269 -1993.795641 -2005.649913 -1838.288243
106374  gdb_106375              COC12CC(C1)C(C)C2       3.30415    1.188840    1.087880   1.1244   85.43 -0.2408  0.0876  0.3284  1252.0570  0.206680 -388.279767 -388.270956 -388.270012 -388.312903  34.875 -2156.867660 -2171.780411 -2184.821303 -2001.663976
106375  gdb_106376              COC12CC(C1)C(O)C2       3.39270    1.200130    1.103870   2.1341   78.28 -0.2410  0.0790  0.3201  1191.0064  0.183035 -424.205129 -424.196547 -424.195603 -424.238136  33.693 -1973.698410 -1986.977128 -1998.832028 -1831.528716
106376  gdb_106377              OCC12CC(C1)C(O)C2       3.29615    1.164810    1.067680   1.5706   78.29 -0.2547  0.0737  0.3284  1208.7278  0.183563 -424.209439 -424.200834 -424.199890 -424.242425  33.927 -1976.402974 -1989.667259 -2001.522159 -1834.220102
106377  gdb_106378              OCC12CC(O1)C(O)C2       2.89601    1.352580    1.168440   2.1535   70.25 -0.2476  0.0598  0.3073  1109.3430  0.160099 -460.136918 -460.128846 -460.127902 -460.169472  32.010 -1794.562161 -1806.383175 -1817.052083 -1665.223143
106378  gdb_106379              CCC12CC(C1)C1CC21       3.19510    1.355080    1.189970   0.2023   88.51 -0.2470  0.0921  0.3391  1168.0404  0.208059 -351.124419 -351.116462 -351.115517 -351.156584  33.213 -2196.061244 -2211.510516 -2224.550780 -2040.504273
106379  gdb_106380              CCC12CC(C1)C1CN21       3.17887    1.418840    1.232110   1.2676   85.19 -0.2263  0.0916  0.3180  1125.1418  0.196204 -367.164470 -367.156636 -367.155692 -367.196576  32.409 -2072.589436 -2087.226711 -2099.674607 -1923.372816
106380  gdb_106381              CCC12CC(C1)C1OC21       3.29174    1.367590    1.204950   1.8552   80.75 -0.2495  0.0872  0.3367  1122.3362  0.183801 -387.049736 -387.041994 -387.041050 -387.081808  31.705 -2012.863757 -2026.670210 -2038.525110 -1870.363366
106381  gdb_106382              CCC12CC(C1)N1CC21       3.33482    1.351980    1.201770   1.6139   84.99 -0.2258  0.0893  0.3152  1143.0054  0.196272 -367.162331 -367.154489 -367.153544 -367.194452  32.375 -2071.247194 -2085.879449 -2098.326718 -1922.039987
106382  gdb_106383              CCC12CC(O1)C1CC21       3.34003    1.420410    1.250110   1.5681   81.20 -0.2473  0.0906  0.3380  1102.3417  0.183602 -387.054503 -387.046677 -387.045733 -387.086679  31.959 -2015.855092 -2029.608835 -2041.463735 -1873.419962
106383  gdb_106384              CCC12CC(O1)C1NC21       3.39264    1.424980    1.251850   2.9436   77.90 -0.2268  0.0767  0.3035  1082.9773  0.171986 -403.086060 -403.078359 -403.077415 -403.118109  31.205 -1887.053222 -1899.996223 -1911.258127 -1750.915772
106384  gdb_106385              CCC12CC(O1)C1OC21       3.43597    1.427200    1.256330   2.9577   73.71 -0.2433  0.0754  0.3187  1063.5794  0.159283 -422.968575 -422.960978 -422.960034 -423.000567  30.421 -1825.601266 -1837.720975 -1848.389883 -1696.165612
106385  gdb_106386              COC12CC(C1)C1CC21       3.23551    1.449970    1.260770   1.0411   81.60 -0.2391  0.0934  0.3325  1088.4569  0.184173 -387.041308 -387.033614 -387.032670 -387.073304  31.624 -2007.575111 -2021.411684 -2033.266584 -1865.027029
106386  gdb_106387              COC12CC(C1)C1NC21       3.29575    1.460790    1.273010   1.4670   78.12 -0.2257  0.0847  0.3104  1062.8878  0.172649 -403.082462 -403.074889 -403.073944 -403.114412  30.856 -1884.795445 -1897.818767 -1909.080043 -1748.595872
106387  gdb_106388              COC12CC(C1)C1OC21       3.33973    1.463220    1.277610   2.4844   73.84 -0.2500  0.0845  0.3345  1043.5094  0.159841 -422.965999 -422.958502 -422.957558 -422.997942  30.146 -1823.984803 -1836.167263 -1846.836171 -1694.518401
106388  gdb_106389              COC12CC(C1)N1CC21       3.37894    1.445760    1.273690   1.9234   78.13 -0.2280  0.0902  0.3182  1063.9414  0.172367 -403.078248 -403.070658 -403.069714 -403.110215  30.802 -1882.151122 -1895.163776 -1906.425680 -1745.962216
106389  gdb_106390              COC12CN(C1)C1CC21       3.32244    1.467480    1.273760   1.0047   77.82 -0.2196  0.0812  0.3008  1062.6463  0.172455 -403.064165 -403.056581 -403.055637 -403.096104  30.815 -1873.313913 -1886.330332 -1897.592236 -1737.107437
106390  gdb_106391              OCC12CC(C1)C1CC21       3.27035    1.378900    1.210030   1.3398   81.66 -0.2478  0.0777  0.3255  1104.7460  0.184628 -387.046024 -387.038287 -387.037343 -387.077962  31.914 -2010.534443 -2024.344034 -2036.198934 -1867.949966
106391  gdb_106392              OCC12CC(C1)C1CN21       3.24609    1.444820    1.253120   0.7481   78.22 -0.2285  0.0754  0.3039  1063.1067  0.172787 -403.085305 -403.077673 -403.076729 -403.117221  31.118 -1886.579453 -1899.565752 -1910.827656 -1750.358544
106392  gdb_106393              OCC12CC(C1)C1NC21       3.33349    1.388510    1.219550   2.0838   78.23 -0.2241  0.0772  0.3013  1079.4421  0.173095 -403.087132 -403.079509 -403.078565 -403.119037  31.149 -1887.725912 -1900.717858 -1911.979762 -1751.498101
106393  gdb_106394              OCC12CC(C1)C1OC21       3.37534    1.391620    1.224540   1.9889   73.98 -0.2520  0.0733  0.3253  1059.2905  0.160332 -422.970967 -422.963431 -422.962487 -423.002855  30.414 -1827.102268 -1839.260254 -1849.929162 -1697.601353
106394  gdb_106395              OCC12CC(C1)N1CC21       3.41691    1.375470    1.222090   2.3382   78.22 -0.2263  0.0730  0.2993  1079.7946  0.172809 -403.083503 -403.075876 -403.074932 -403.115414  31.083 -1885.448682 -1898.438118 -1909.700022 -1749.224636
106395  gdb_106396              OCC12CC(O1)C1CC21       3.40149    1.446230    1.277730   2.1157   73.81 -0.2592  0.0779  0.3370  1037.5672  0.160718 -422.977123 -422.969782 -422.968838 -423.008668  30.262 -1830.965213 -1843.245564 -1853.914472 -1701.249063
106396  gdb_106397              OCC12CC(O1)C1NC21       3.45768    1.449760    1.278720   3.2108   70.51 -0.2341  0.0671  0.3011  1018.6711  0.148997 -439.008694 -439.001435 -439.000491 -439.040242  29.553 -1702.172128 -1713.614755 -1723.690667 -1578.835234
106397  gdb_106398              OCC12CC(O1)C1OC21       3.50320    1.450520    1.281510   2.5557   66.40 -0.2536  0.0641  0.3177  1000.2412  0.136243 -458.890747 -458.883572 -458.882627 -458.922291  28.792 -1640.430263 -1651.037047 -1660.519336 -1523.828423
106398  gdb_106399              CC1(C)C2CC1(CO)C2       2.43606    1.286250    1.211870   1.4350   86.28 -0.2626  0.0750  0.3376  1214.1036  0.204806 -388.235373 -388.225642 -388.224698 -388.269668  37.359 -2129.010025 -2143.345468 -2156.386360 -1974.533625
106399  gdb_106400              CC1(C)C2CC1(CO)O2       2.59064    1.296160    1.243950   2.2029   78.57 -0.2420  0.0743  0.3164  1163.7308  0.180485 -424.159295 -424.149926 -424.148982 -424.192991  36.103 -1944.937163 -1957.722031 -1969.576931 -1803.199822
106400  gdb_106401              CC1(C)N2CC1(CO)C2       2.53245    1.275100    1.210390   2.9161   82.43 -0.2186  0.0686  0.2872  1196.7583  0.193078 -404.260755 -404.251020 -404.250076 -404.295328  36.672 -1996.333287 -2009.777040 -2022.224936 -1848.408708
106401  gdb_106402              CC1(O)C2CC1(CO)C2       2.48537    1.306860    1.225550   2.1624   78.75 -0.2481  0.0708  0.3189  1163.4344  0.181469 -424.170258 -424.160961 -424.160017 -424.203902  36.084 -1951.816544 -1964.646593 -1976.501493 -1810.046573
106402  gdb_106403              CC1(O)C2CC1(CO)O2       2.67512    1.309730    1.252260   1.5871   71.33 -0.2521  0.0630  0.3151  1116.2035  0.157426 -460.093898 -460.085041 -460.084097 -460.127171  34.278 -1767.566724 -1778.895144 -1789.564052 -1638.678885
106403  gdb_106404              CCC12CC(C1)C2(C)C       2.39323    1.278090    1.202550   0.2356   93.15 -0.2707  0.0868  0.3576  1270.4616  0.228298 -352.316434 -352.306522 -352.305578 -352.350830  38.619 -2316.209765 -2332.209362 -2346.436246 -2148.681805
106404  gdb_106405              CCC12CC(C1)C2(C)O       2.45086    1.307680    1.222690   1.2259   86.05 -0.2513  0.0751  0.3263  1216.1349  0.204714 -388.250480 -388.240913 -388.239969 -388.284350  37.437 -2138.489804 -2152.928158 -2165.969050 -1983.746712
106405  gdb_106406              CCC12CC(O1)C2(C)C       2.51841    1.292020    1.234960   1.7110   85.93 -0.2303  0.0872  0.3176  1221.1212  0.203506 -388.238821 -388.229016 -388.228072 -388.273052  37.694 -2131.173676 -2145.462684 -2158.503576 -1976.657115
106406  gdb_106407              CCC12CC(O1)C2(C)O       2.57399    1.313100    1.251400   1.5294   78.93 -0.2312  0.0702  0.3014  1170.2712  0.179889 -424.170581 -424.161076 -424.160132 -424.204448  36.521 -1952.019229 -1964.718756 -1976.573656 -1810.389193
106407  gdb_106408              COC12CC(C1)C2(C)C       2.39967    1.376000    1.284840   0.9009   86.33 -0.2456  0.0944  0.3400  1186.9284  0.204325 -388.235441 -388.225655 -388.224711 -388.270006  37.111 -2129.052696 -2143.353626 -2156.394518 -1974.745723
106408  gdb_106409              COC12CC(C1)C2(C)O       2.47438    1.399470    1.303450   1.4561   79.25 -0.2455  0.0766  0.3221  1135.9529  0.180876 -424.167540 -424.158215 -424.157270 -424.201237  35.854 -1950.110974 -1962.923453 -1974.777726 -1808.374261
106409  gdb_106410              COC12CN(C1)C2(C)C       2.49219    1.361970    1.283020   1.4690   82.78 -0.2362  0.0815  0.3178  1170.1720  0.192760 -404.263500 -404.253806 -404.252862 -404.297979  36.324 -1998.055799 -2011.525280 -2023.973176 -1850.072235
106410  gdb_106411              CCC12CC(C1)C21CC1       2.67178    1.336510    1.143560   0.2393   90.68 -0.2620  0.0936  0.3556  1225.4745  0.205909 -351.095465 -351.086677 -351.085733 -351.128745  34.959 -2177.892349 -2192.820160 -2205.861052 -2023.035050
106411  gdb_106412              CCC12CC(C1)C21CO1       2.73894    1.351810    1.149410   1.7284   83.02 -0.2513  0.0908  0.3421  1182.2997  0.182188 -387.022692 -387.014182 -387.013237 -387.055805  33.245 -1995.893403 -2009.217930 -2021.072202 -1854.046249
106412  gdb_106413              CCC12CC(O1)C21CC1       2.84541    1.332080    1.157560   1.7090   83.46 -0.2279  0.0924  0.3202  1186.3481  0.181332 -387.009055 -387.000359 -386.999415 -387.042273  33.979 -1987.336063 -2000.543873 -2012.398773 -1845.554797
106413  gdb_106414              CCC12CC(O1)C21CN1       2.88624    1.337290    1.159890   1.8023   79.66 -0.2373  0.0689  0.3062  1162.3136  0.170151 -403.051018 -403.042469 -403.041525 -403.084189  33.051 -1865.064052 -1877.474925 -1888.736829 -1729.630667
106414  gdb_106415              CCC12CC(O1)C21CO1       2.93551    1.333210    1.157670   0.4935   75.98 -0.2447  0.0810  0.3258  1147.4198  0.157487 -422.934936 -422.926492 -422.925548 -422.968079  32.274 -1804.492491 -1816.080699 -1826.749608 -1675.779100
106415  gdb_106416              CCC12CN(C1)C21CC1       2.82166    1.314100    1.140810   1.9453   86.78 -0.2263  0.0816  0.3079  1210.3466  0.194217 -367.122225 -367.113550 -367.112606 -367.155447  34.219 -2046.080318 -2060.189858 -2072.637754 -1897.563998
106416  gdb_106417              COC12CC(C1)C21CC1       2.67458    1.447420    1.218580   1.0753   83.97 -0.2458  0.0981  0.3439  1141.8955  0.182110 -387.013669 -387.005110 -387.004166 -387.046830  33.361 -1990.231390 -2003.525168 -2015.380068 -1848.414356
106417  gdb_106418              COC12CC(C1)C21CN1       2.69734    1.465330    1.225510   2.0715   80.03 -0.2362  0.0878  0.3240  1115.4393  0.171057 -403.056561 -403.048167 -403.047223 -403.089612  32.411 -1868.542334 -1881.050471 -1892.312375 -1733.033648
106418  gdb_106419              COC12CC(C1)C21CO1       2.77308    1.448720    1.219580   2.3895   76.32 -0.2526  0.0931  0.3457  1103.0268  0.158276 -422.938975 -422.930687 -422.929742 -422.971965  31.680 -1807.027000 -1818.713100 -1829.381380 -1678.217600
106419  gdb_106420              COC12CN(C1)C21CC1       2.82436    1.418290    1.213960   1.6974   80.37 -0.2443  0.0810  0.3253  1127.4734  0.170369 -403.042521 -403.034055 -403.033111 -403.075648  32.615 -1859.732108 -1872.195064 -1883.456968 -1724.271113
106420  gdb_106421              OCC12CC(C1)C21CC1       2.72714    1.344020    1.151100   1.3364   83.76 -0.2617  0.0728  0.3345  1169.5273  0.182475 -387.014025 -387.005440 -387.004496 -387.047177  33.664 -1990.454783 -2003.732246 -2015.587146 -1848.632101
106421  gdb_106422              OCC12CC(C1)C21CN1       2.76005    1.356140    1.156380   2.4096   79.94 -0.2376  0.0656  0.3033  1143.3416  0.171351 -403.056418 -403.047999 -403.047055 -403.089467  32.727 -1868.452601 -1880.945050 -1892.206954 -1732.942660
106422  gdb_106423              OCC12CC(C1)C21CO1       2.78395    1.348440    1.150600   1.0259   75.78 -0.2526  0.0683  0.3209  1130.2885  0.158877 -422.941989 -422.933728 -422.932784 -422.974907  31.921 -1808.918312 -1820.621355 -1831.290263 -1680.063731
106423  gdb_106424              OCC12CC(N1)C21CO1       2.89904    1.340070    1.156590   1.3585   72.36 -0.2455  0.0573  0.3027  1110.7175  0.147384 -438.973943 -438.965771 -438.964827 -439.006945  31.226 -1680.365563 -1691.235274 -1701.311186 -1557.941067
106424  gdb_106425              OCC12CC(O1)C21CC1       2.94682    1.330180    1.166370   2.2034   76.13 -0.2396  0.0693  0.3090  1129.5365  0.158267 -422.929302 -422.921001 -422.920057 -422.962104  32.397 -1800.957105 -1812.635048 -1823.303956 -1672.029733
106425  gdb_106426              OCC12CC(O1)C21CN1       2.16527    1.768530    1.292100   1.5772   72.05 -0.2436  0.0421  0.2857  1039.1489  0.147029 -438.969573 -438.961329 -438.960385 -439.002496  31.602 -1677.623349 -1688.447879 -1698.523791 -1555.149280
106426  gdb_106427              OCC12CC(O1)C21CO1       3.04003    1.328960    1.163910   1.3686   68.73 -0.2557  0.0612  0.3170  1091.8635  0.134378 -458.854584 -458.846525 -458.845581 -458.887317  30.713 -1617.737655 -1627.789721 -1637.272637 -1501.881923
106427  gdb_106428              OCC12CN(C1)C21CC1       2.88134    1.322010    1.148570   2.8978   79.88 -0.2271  0.0658  0.2929  1153.5408  0.170737 -403.040548 -403.032069 -403.031125 -403.073652  32.949 -1858.494033 -1870.948831 -1882.210735 -1723.018605
106428  gdb_106429               CCC12CC(C1)C2C#C       2.55738    1.298970    1.031720   0.7014   89.69 -0.2501  0.0460  0.2961  1256.5814  0.181822 -349.881253 -349.872320 -349.871376 -349.914847  34.832 -2043.815011 -2056.874728 -2068.729628 -1902.525712
106429  gdb_106430               CCC12CC(C1)C2C#N       2.58619    1.302460    1.038010   4.1460   84.05 -0.2966  0.0259  0.3225  1227.8471  0.171691 -365.989904 -365.981354 -365.980409 -366.023274  32.686 -1963.390320 -1975.801193 -1987.062469 -1828.337833
106430  gdb_106431               CCC12CC(N1)C2C#N       2.62507    1.327900    1.052890   5.4326   80.77 -0.2532  0.0257  0.2790  1200.0603  0.160015 -382.022889 -382.014399 -382.013455 -382.056266  32.102 -1835.484533 -1847.043876 -1857.712784 -1706.813812
106431  gdb_106432               CCC12CC(O1)C2C#C       2.64677    1.346920    1.065100   1.8175   82.38 -0.2395  0.0394  0.2789  1199.3635  0.156986 -385.794979 -385.786098 -385.785154 -385.828613  33.911 -1853.344066 -1864.658681 -1875.327589 -1725.194806
106432  gdb_106433               CCC12CC(O1)C2C#N       2.67576    1.352710    1.072010   4.8626   76.93 -0.2598  0.0180  0.2777  1170.7497  0.146732 -401.902590 -401.894079 -401.893135 -401.936009  31.824 -1772.266766 -1782.924379 -1793.000291 -1650.359965
106433  gdb_106434               CCC12CN(C1)C2C#C       2.63588    1.292410    1.030170   2.1234   86.00 -0.2283  0.0258  0.2540  1240.3006  0.170182 -365.903354 -365.894528 -365.893584 -365.936929  34.018 -1909.079416 -1921.317096 -1932.579000 -1774.155568
106434  gdb_106435               CCC12CN(C1)C2C#N       2.66361    1.296490    1.036550   4.5777   80.36 -0.2502  0.0042  0.2543  1211.8925  0.159921 -382.009686 -382.001226 -382.000282 -382.043031  31.954 -1827.199531 -1838.777700 -1849.446608 -1698.508731
106435  gdb_106436               CNC12CN(C1)C2C#N       2.70994    1.341790    1.065110   4.3351   77.34 -0.2419  0.0018  0.2437  1168.2553  0.148567 -398.050075 -398.041687 -398.040743 -398.083447  31.382 -1703.939821 -1714.673990 -1724.749902 -1581.643337
106436  gdb_106437               COC12CC(C1)C2C#C       2.64577    1.369870    1.083620   1.5999   82.76 -0.2514  0.0469  0.2983  1179.9169  0.157945 -385.798074 -385.789385 -385.788441 -385.831533  33.245 -1855.286207 -1866.721303 -1877.390211 -1727.027132
106437  gdb_106438               COC12CC(C1)C2C#N       2.65077    1.383250    1.093090   4.8979   77.21 -0.2691  0.0266  0.2957  1149.8759  0.147783 -401.906241 -401.897928 -401.896984 -401.939511  31.114 -1774.557801 -1785.339661 -1795.415573 -1652.557502
106438  gdb_106439               COC12CN(C1)C2C#C       2.71506    1.367220    1.082820   2.0173   79.43 -0.2458  0.0244  0.2703  1162.7771  0.146312 -401.822664 -401.814073 -401.813129 -401.856110  32.410 -1722.112482 -1732.719894 -1742.795806 -1600.222624
106439  gdb_106440               COC12CN(C1)C2C#N       2.71961    1.379850    1.091900   5.0447   73.86 -0.2690  0.0026  0.2716  1133.4917  0.136031 -417.928325 -417.920093 -417.919149 -417.961593  30.354 -1639.811539 -1649.755046 -1659.237962 -1524.187358
106440  gdb_106441               OCC12CC(C1)C2C#C       2.61938    1.304350    1.037830   1.1819   82.69 -0.2534  0.0434  0.2969  1201.0301  0.158371 -385.800009 -385.791272 -385.790328 -385.833469  33.549 -1856.500437 -1867.905413 -1878.574321 -1728.241990
106441  gdb_106442               OCC12CC(C1)C2C#N       2.65191    1.308680    1.044980   3.6243   77.10 -0.2793  0.0237  0.3030  1171.6302  0.148164 -401.908466 -401.900092 -401.899147 -401.941746  31.431 -1775.954009 -1786.697591 -1796.772875 -1653.959984
106442  gdb_106443               OCC12CC(N1)C2C#N       2.61277    1.351150    1.066940   4.1551   73.51 -0.2600  0.0206  0.2806  1141.2491  0.136752 -417.942009 -417.933769 -417.932825 -417.975297  30.732 -1648.398372 -1658.336860 -1667.819776 -1532.786741
106443  gdb_106444               OCC12CC(O1)C2C#C       2.71538    1.351150    1.076240   1.7929   75.03 -0.2505  0.0333  0.2838  1141.6741  0.133922 -421.714935 -421.706449 -421.705505 -421.748123  32.337 -1666.782503 -1676.567251 -1686.050167 -1551.468312
106444  gdb_106445               OCC12CC(O1)C2C#N       2.74641    1.354250    1.081070   3.9589   69.73 -0.2701  0.0120  0.2821  1114.8201  0.123564 -437.821790 -437.813639 -437.812695 -437.854856  30.305 -1585.230806 -1594.336589 -1603.226509 -1476.217433
106445  gdb_106446               OCC12CN(C1)C2C#C       2.70169    1.297730    1.036290   2.9438   79.04 -0.2294  0.0242  0.2536  1184.3436  0.146667 -401.821790 -401.813153 -401.812209 -401.855247  32.768 -1721.564039 -1732.142586 -1742.218498 -1599.681083
106446  gdb_106447               OCC12CN(C1)C2C#N       2.73391    1.302460    1.043440   4.5019   73.45 -0.2513  0.0025  0.2538  1155.3429  0.136360 -417.927901 -417.919617 -417.918673 -417.961169  30.716 -1639.545475 -1649.456352 -1658.939268 -1523.921294
106447  gdb_106448               CCC12CC(C1)C2C=O       2.56757    1.193340    0.968480   3.0789   84.41 -0.2414 -0.0240  0.2174  1306.6879  0.181981 -387.055278 -387.046336 -387.045392 -387.089477  33.698 -2016.341412 -2029.394854 -2041.249754 -1875.175732
106448  gdb_106449               CCC12CC(C1)N2C=O       2.23792    1.516670    1.094210   4.2237   81.29 -0.2319  0.0162  0.2481  1180.8617  0.170443 -403.108570 -403.099835 -403.098891 -403.142239  32.858 -1901.178450 -1913.472606 -1924.734510 -1766.057565
106449  gdb_106450               CCC12CC(O1)C2C=O       2.73317    1.217050    0.996940   3.0009   76.93 -0.2336 -0.0282  0.2053  1248.6914  0.157230 -422.973014 -422.964198 -422.963254 -423.006981  32.749 -1828.386778 -1839.741554 -1850.410462 -1700.190455
106450  gdb_106451               CCC12CN(C1)C2C=O       2.83390    1.217590    1.041540   3.8342   80.35 -0.2353 -0.0348  0.2005  1236.7546  0.170186 -403.076655 -403.067879 -403.066935 -403.110458  32.809 -1881.151500 -1893.419929 -1904.681833 -1746.114701
106451  gdb_106452               COC12CC(C1)C2C=O       2.81286    1.298710    1.095650   2.8612   76.83 -0.2436 -0.0254  0.2183  1172.3991  0.158043 -422.973288 -422.964635 -422.963691 -423.007131  31.971 -1828.558716 -1840.015775 -1850.684683 -1700.284581
106452  gdb_106453               COC12CN(C1)C2C=O       2.86275    1.304990    1.100570   3.6411   73.52 -0.2516 -0.0349  0.2167  1153.2015  0.146352 -438.996836 -438.988290 -438.987346 -439.030591  31.186 -1694.731127 -1705.366149 -1715.442061 -1572.779145
106453  gdb_106454               OCC12CC(C1)C2C=O       2.06195    1.735390    1.156710   3.9408   76.94 -0.2378 -0.0149  0.2228  1107.9395  0.158498 -422.975718 -422.967070 -422.966126 -423.009354  32.225 -1830.083563 -1841.543760 -1852.212668 -1701.679534
106454  gdb_106455               OCC12CC(C1)N2C=O       2.23410    1.617130    1.129330   5.1547   74.31 -0.2291  0.0205  0.2497  1108.5843  0.147025 -439.028709 -439.020231 -439.019287 -439.062001  31.540 -1714.731721 -1725.409414 -1735.485326 -1592.489203
106455  gdb_106456               OCC12CC(O1)C2C=O       2.82178    1.212600    1.002550   2.1840   69.83 -0.2420 -0.0343  0.2077  1192.4756  0.134098 -458.892698 -458.884259 -458.883315 -458.926272  31.198 -1641.654533 -1651.468146 -1660.951062 -1526.326536
106456  gdb_106457               OCC12CN(C1)C2C=O       2.42115    1.430880    1.074740   0.7188   72.24 -0.2380 -0.0418  0.1962  1143.9589  0.146747 -438.996682 -438.988040 -438.987096 -439.030651  31.576 -1694.634490 -1705.209272 -1715.285184 -1572.816796
106457  gdb_106458               CC1=CC2CC1(CO)C2       2.37135    1.654280    1.219300   1.5612   83.97 -0.2091  0.0285  0.2376  1109.4266  0.182728 -387.059695 -387.051010 -387.050066 -387.092603  34.110 -2019.113119 -2032.327831 -2044.182731 -1877.137325
106458  gdb_106459               CC1=CC2CC1(CO)O2       2.33465    1.760350    1.270160   1.9667   75.73 -0.2281  0.0075  0.2356  1053.3480  0.158801 -422.982044 -422.973667 -422.972723 -423.014723  32.619 -1834.053185 -1845.683437 -1856.352345 -1705.048630
106459  gdb_106460               CCC12CC(C1)C=C2C       2.33560    1.570790    1.118770   0.4142   90.77 -0.2101  0.0266  0.2367  1208.0792  0.206053 -351.138451 -351.129481 -351.128537 -351.171760  35.484 -2204.866451 -2219.680056 -2232.720948 -2050.027350
106460  gdb_106461               CCC12CC(O1)C=C2C       2.43384    1.605410    1.147600   1.7738   83.08 -0.2218  0.0128  0.2346  1158.2835  0.181714 -387.059703 -387.050868 -387.049924 -387.092976  34.270 -2019.118139 -2032.238725 -2044.093625 -1877.371386
106461  gdb_106462               COC12CC(C1)C=C2C       2.35091    1.715860    1.188800   0.8636   84.05 -0.2122  0.0245  0.2367  1125.8943  0.182128 -387.057196 -387.048442 -387.047498 -387.090422  33.922 -2017.544974 -2030.716388 -2042.571288 -1875.768728
106462  gdb_106463               CCC12CC(C1)C=CC2       3.07722    1.344390    1.168250   0.2624   89.56 -0.2294  0.0246  0.2539  1181.6083  0.207766 -351.162207 -351.153928 -351.152983 -351.194649  33.933 -2219.773554 -2235.020768 -2248.061033 -2064.390403
106463  gdb_106464               CCC12CC(C1)N=CO2       3.25715    1.434860    1.252320   2.1862   78.04 -0.2457  0.0198  0.2655  1082.4866  0.172673 -403.155495 -403.147666 -403.146722 -403.187598  31.287 -1930.624310 -1943.486989 -1954.748893 -1794.520745
106464  gdb_106465               CCC12CC(O1)C=CC2       3.15959    1.405170    1.226730   1.5289   82.15 -0.2309  0.0097  0.2406  1119.6212  0.183623 -387.086535 -387.078441 -387.077497 -387.118909  32.612 -2035.955461 -2049.541030 -2061.395930 -1893.644577
106465  gdb_106466               COC12CC(C1)C=CC2       3.19358    1.420270    1.224980   1.0115   82.73 -0.2340  0.0204  0.2544  1104.7818  0.183905 -387.080419 -387.072393 -387.071449 -387.112663  32.357 -2032.117615 -2045.745856 -2057.600756 -1889.725156
106466  gdb_106467               OCC12CC(C1)C=CC2       3.12546    1.374220    1.185270   1.4609   82.71 -0.2277  0.0256  0.2533  1120.2600  0.184344 -387.083908 -387.075857 -387.074913 -387.116112  32.626 -2034.306994 -2047.919547 -2059.774447 -1891.889434
106467  gdb_106468               OCC12CC(C1)N=CO2       3.30660    1.459790    1.263250   1.1168   70.82 -0.2523  0.0113  0.2636  1025.3187  0.149595 -439.076711 -439.069267 -439.068323 -439.108461  29.720 -1744.853408 -1756.179945 -1766.255857 -1621.643271
106468  gdb_106469               OCC12CC(O1)C=CC2       3.18854    1.440100    1.257280   2.0716   74.81 -0.2374  0.0030  0.2404  1054.2174  0.160621 -423.009850 -423.002184 -423.001240 -423.041778  30.949 -1851.501700 -1863.578111 -1874.247019 -1722.025886
106469  gdb_106470               CCC12CC(C1)CC2=O       2.52505    1.584300    1.232000   2.8169   82.01 -0.2302 -0.0042  0.2260  1112.1889  0.183611 -387.112248 -387.103953 -387.103009 -387.144978  32.785 -2052.090599 -2065.550040 -2077.404940 -1910.003109
106470  gdb_106471               CCC12CC(C1)NC2=O       2.52608    1.627030    1.255630   3.4386   78.47 -0.2361  0.0220  0.2580  1080.9856  0.172473 -403.169990 -403.161819 -403.160874 -403.202557  32.283 -1939.720053 -1952.368124 -1963.629401 -1803.907652
106471  gdb_106472               CCC12CC(C1)OC2=N       2.55682    1.624810    1.253120   2.7202   79.59 -0.2546  0.0315  0.2861  1081.6425  0.172478 -403.152095 -403.144069 -403.143125 -403.184497  31.852 -1928.490779 -1941.229839 -1952.491743 -1792.574840
106472  gdb_106473               CCC12CC(C1)OC2=O       2.58060    1.633500    1.262890   4.1302   74.41 -0.2592  0.0138  0.2731  1060.8583  0.160338 -423.053736 -423.045834 -423.044889 -423.086129  30.876 -1879.040560 -1890.968879 -1901.637159 -1749.856537
106473  gdb_106474               CCC12CC(CC1=O)O2       2.50644    1.666170    1.279280   2.5533   74.80 -0.2288 -0.0172  0.2116  1059.4579  0.159046 -423.031078 -423.022857 -423.021912 -423.063910  31.693 -1864.822461 -1876.550604 -1887.218885 -1735.913915
106474  gdb_106475               CCC12CN(C1)CC2=O       2.58759    1.588130    1.234900   1.8574   78.03 -0.2165 -0.0124  0.2041  1090.1656  0.172036 -403.136705 -403.128528 -403.127583 -403.169423  31.898 -1918.833416 -1931.477722 -1942.738999 -1783.115769
106475  gdb_106476               CNC12CC(C1)OC2=N       2.60172    1.687630    1.276490   3.2844   76.74 -0.2227  0.0313  0.2540  1044.8665  0.161189 -419.187541 -419.179658 -419.178714 -419.219697  31.291 -1802.129292 -1814.068906 -1824.737814 -1672.436359
106476  gdb_106477               CNC12CC(C1)OC2=O       2.62804    1.696270    1.287360   4.6793   71.53 -0.2289  0.0136  0.2425  1023.9429  0.149047 -439.089737 -439.081971 -439.081027 -439.121888  30.327 -1753.027340 -1764.151820 -1774.227732 -1630.068834
106477  gdb_106478               CNC12CN(C1)CC2=O       2.65939    1.640840    1.251530   2.4077   75.27 -0.2082 -0.0128  0.1954  1054.8954  0.160837 -419.173190 -419.165171 -419.164227 -419.205607  31.299 -1793.123910 -1804.978183 -1815.647091 -1663.594757
106478  gdb_106479               COC12CC(C1)CC2=O       2.57714    1.693280    1.280450   2.7235   75.29 -0.2216 -0.0098  0.2118  1043.5958  0.159678 -423.025888 -423.017832 -423.016888 -423.058398  31.264 -1861.565689 -1873.397372 -1884.066280 -1732.455085
106479  gdb_106480               COC12CC(C1)NC2=O       2.57795    1.742840    1.305390   3.2246   71.79 -0.2279  0.0177  0.2456  1012.7765  0.148523 -439.083553 -439.075629 -439.074685 -439.115837  30.790 -1749.146825 -1760.172158 -1770.248070 -1626.271777
106480  gdb_106481               COC12CC(C1)OC2=N       2.60481    1.741330    1.305060   2.5546   72.98 -0.2483  0.0272  0.2755  1013.0351  0.148508 -439.065105 -439.057322 -439.056378 -439.097288  30.340 -1737.570538 -1748.684350 -1758.760262 -1614.632113
106481  gdb_106482               COC12CC(C1)OC2=O       2.62675    1.749660    1.314900   3.7079   67.78 -0.2460  0.0089  0.2550   992.8653  0.136370 -458.966639 -458.958976 -458.958032 -458.998816  29.369 -1688.053176 -1698.353736 -1707.836652 -1571.848549
106482  gdb_106483               COC12CN(C1)CC2=O       2.64885    1.695510    1.282120   1.5270   71.55 -0.2119 -0.0187  0.1931  1022.2421  0.148040 -439.049743 -439.041788 -439.040843 -439.082268  30.408 -1727.930745 -1738.936626 -1749.011910 -1605.206928
106483  gdb_106484               OCC12CC(C1)CC2=O       2.65343    1.615560    1.248760   3.4554   74.87 -0.2435 -0.0172  0.2263  1049.9835  0.160845 -423.035752 -423.028006 -423.027062 -423.067888  30.843 -1867.755438 -1879.781648 -1890.450556 -1738.410146
106484  gdb_106485               OCC12CC(C1)NC2=O       2.66232    1.663750    1.274160   4.3798   71.36 -0.2488  0.0122  0.2610  1017.8110  0.149585 -439.093705 -439.086021 -439.085077 -439.125721  30.470 -1755.517296 -1766.693231 -1776.769143 -1632.474076
106485  gdb_106486               OCC12CC(C1)OC2=N       2.68564    1.664720    1.274700   3.2466   72.56 -0.2567  0.0194  0.2761  1016.9025  0.149782 -439.077090 -439.069651 -439.068707 -439.108878  29.796 -1745.091234 -1756.420909 -1766.496821 -1621.904942
106486  gdb_106487               OCC12CC(C1)OC2=O       2.69973    1.673840    1.285020   4.0579   67.33 -0.2693  0.0025  0.2718   997.7169  0.137505 -458.976719 -458.969339 -458.968395 -459.008577  28.970 -1694.378466 -1704.856612 -1714.339528 -1577.973664
106487  gdb_106488               OCC12CC(CC1=O)O2       2.66572    1.680550    1.274840   3.8902   67.70 -0.2411 -0.0306  0.2105  1006.3536  0.136126 -458.951334 -458.943674 -458.942730 -458.983481  29.821 -1678.449151 -1688.751593 -1698.234509 -1562.225699
106488  gdb_106489               OCC12CN(C1)CC2=O       2.73069    1.615150    1.251010   2.0028   70.94 -0.2274 -0.0254  0.2020  1028.2865  0.149299 -439.059303 -439.051686 -439.050742 -439.091390  29.956 -1733.929731 -1745.147710 -1755.223622 -1610.931065
106489  gdb_106490                CC1CC2CC1(CO)C2       2.40930    1.512130    1.136440   1.3547   85.10 -0.2622  0.0772  0.3394  1181.2505  0.207253 -388.283551 -388.274744 -388.273800 -388.316520  35.110 -2159.242154 -2174.157415 -2187.198307 -2003.933676
106490  gdb_106491                CC1CC2CC1(CO)O2       2.52535    1.530710    1.168380   2.2322   77.14 -0.2511  0.0836  0.3347  1131.3813  0.183365 -424.210702 -424.202237 -424.201293 -424.243399  33.541 -1977.195518 -1990.547654 -2002.402554 -1834.831296
106491  gdb_106492                CC1OC2CC1(CO)C2       2.37057    1.571590    1.226120   1.8566   77.51 -0.2372  0.0612  0.2984  1108.9754  0.183083 -424.204340 -424.195766 -424.194821 -424.237273  33.766 -1973.203306 -1986.487044 -1998.341316 -1830.987176
106492  gdb_106493                CCC12CC(C1)CC2C       2.37041    1.483270    1.118930   0.1300   91.96 -0.2819  0.0848  0.3667  1243.1522  0.230691 -352.362002 -352.352976 -352.352032 -352.395208  36.403 -2344.804095 -2361.359665 -2375.586549 -2176.529399
106493  gdb_106494                CCC12CC(C1)CC2O       2.34875    1.538930    1.218730   1.1868   84.87 -0.2577  0.0766  0.3343  1159.9345  0.206960 -388.288948 -388.280064 -388.279120 -388.322230  35.279 -2162.628820 -2177.495763 -2190.536655 -2007.516753
106494  gdb_106495                CCC12CC(C1)OC2C       2.33961    1.548700    1.213830   1.6705   84.63 -0.2330  0.0758  0.3088  1164.4110  0.206291 -388.283086 -388.274219 -388.273275 -388.316236  35.170 -2158.950362 -2173.827973 -2186.868865 -2003.755464
106495  gdb_106496                CCC12CC(CC1C)O2       2.47017    1.508050    1.151350   1.5115   84.51 -0.2379  0.0859  0.3238  1193.1696  0.206306 -388.287526 -388.278598 -388.277654 -388.320763  35.248 -2161.736502 -2176.575835 -2189.616727 -2006.596197
106496  gdb_106497                CCC12CC(CC1O)O2       2.35146    1.594830    1.260610   1.6262   77.52 -0.2398  0.0712  0.3110  1110.0845  0.182647 -424.212526 -424.203762 -424.202818 -424.245785  34.116 -1978.340094 -1991.504606 -2003.359506 -1836.328532
106497  gdb_106498                COC12CC(C1)CC2C       2.38954    1.608480    1.188460   1.0228   85.09 -0.2445  0.0880  0.3324  1160.1254  0.206820 -388.280645 -388.271846 -388.270902 -388.313709  34.839 -2157.418613 -2172.338894 -2185.379786 -2002.169748
106498  gdb_106499                COC12CC(C1)CC2O       2.41427    1.655340    1.276990   2.2921   78.12 -0.2405  0.0751  0.3156  1083.5261  0.183141 -424.203582 -424.194992 -424.194047 -424.236665  33.633 -1972.727654 -1986.001352 -1997.855624 -1830.605650
106499  gdb_106500                COC12CC(C1)OC2C       2.39024    1.656670    1.270860   1.3985   77.80 -0.2379  0.0773  0.3153  1091.5044  0.182279 -424.198301 -424.189613 -424.188669 -424.231423  33.659 -1969.413779 -1982.625981 -1994.480881 -1827.316248
106500  gdb_106501                COC12CN(C1)CC2O       2.51733    1.636300    1.219170   2.3314   74.07 -0.2270  0.0757  0.3028  1082.3844  0.172002 -440.234234 -440.225910 -440.224966 -440.266981  32.491 -1843.357888 -1855.909323 -1867.171227 -1707.402416
106501  gdb_106502                OCC12CC(C1)CC2O       2.53756    1.600940    1.234130   3.1831   77.78 -0.2456  0.0636  0.3092  1084.2070  0.184373 -424.213899 -424.205658 -424.204714 -424.246271  33.311 -1979.201664 -1992.694363 -2004.549263 -1836.633502
106502  gdb_106503                OCC12CC(CC1O)O2       2.56571    1.659610    1.253250   2.1659   70.35 -0.2379  0.0457  0.2836  1039.7937  0.159985 -460.134953 -460.126793 -460.125849 -460.167454  32.140 -1793.329106 -1805.094899 -1815.763807 -1663.956830
106503  gdb_106504               CCC12CC(C1)CC=C2       3.08520    1.336180    1.167330   0.1724   90.19 -0.2291  0.0237  0.2528  1189.6975  0.207767 -351.162672 -351.154405 -351.153461 -351.195005  33.927 -2220.065346 -2235.320090 -2248.360982 -2064.613797
106504  gdb_106505               CCC12CC(C1)OC=N2       3.29302    1.399630    1.230170   1.7317   78.34 -0.2465  0.0181  0.2646  1095.1412  0.172659 -403.154008 -403.146203 -403.145259 -403.186065  31.267 -1929.691204 -1942.568944 -1953.830848 -1793.558774
106505  gdb_106506               CCC12CC(CC=C1)O2       3.12494    1.409910    1.234780   1.4845   82.80 -0.2311  0.0096  0.2407  1122.6661  0.183451 -387.087577 -387.079454 -387.078510 -387.119892  32.684 -2036.609325 -2050.176697 -2062.031597 -1894.261418
106506  gdb_106507               COC12CC(C1)CC=C2       3.19938    1.409280    1.223610   1.1398   83.09 -0.2334  0.0195  0.2529  1112.8006  0.183858 -387.079814 -387.071823 -387.070879 -387.111873  32.369 -2031.737973 -2045.388176 -2057.243076 -1889.229424
106507  gdb_106508               COC12CN(C1)CC=C2       3.30311    1.426670    1.238480   1.6229   79.47 -0.2087  0.0124  0.2212  1084.2562  0.172099 -403.105072 -403.097184 -403.096239 -403.137112  31.573 -1898.983424 -1911.809080 -1923.070356 -1762.840326
106508  gdb_106509               OCC12CC(C1)CC=C2       3.14488    1.360590    1.176020   1.3179   83.26 -0.2277  0.0270  0.2546  1132.0887  0.184374 -387.083691 -387.075645 -387.074701 -387.115899  32.604 -2034.170825 -2047.786515 -2059.641415 -1891.755775
106509  gdb_106510               OCC12CC(C1)OC=N2       3.33235    1.439650    1.242660   2.4249   71.14 -0.2506  0.0069  0.2576  1033.2645  0.149798 -439.077970 -439.070630 -439.069686 -439.109627  29.463 -1745.643442 -1757.035240 -1767.111152 -1622.374946
106510  gdb_106511               OCC12CC(CC=C1)O2       3.17136    1.435500    1.249650   2.2940   75.29 -0.2375  0.0051  0.2426  1063.5910  0.160404 -423.009793 -423.002027 -423.001083 -423.041903  31.104 -1851.465932 -1863.479592 -1874.148500 -1722.104324
106511  gdb_106512                CCC12CC(C1)CCC2       2.89911    1.289350    1.125910   0.0754   91.58 -0.2683  0.0774  0.3457  1249.9894  0.231897 -352.368790 -352.360126 -352.359182 -352.401651  35.328 -2349.063626 -2365.846354 -2380.073239 -2180.572440
106512  gdb_106513                CCC12CC(C1)CCO2       2.96382    1.382490    1.191620   1.2239   84.86 -0.2335  0.0798  0.3133  1172.3819  0.207524 -388.290755 -388.282300 -388.281356 -388.323418  34.058 -2163.762729 -2178.898873 -2191.939765 -2008.262233
106513  gdb_106514                CCC12CC(C1)COC2       2.98491    1.324900    1.157690   1.3794   84.91 -0.2442  0.0804  0.3246  1191.7522  0.207662 -388.287030 -388.278538 -388.277594 -388.319873  33.812 -2161.425258 -2176.538184 -2189.579076 -2006.037714
106514  gdb_106515                CCC12CC(C1)OCC2       3.08435    1.284960    1.138250   1.4891   84.64 -0.2339  0.0806  0.3145  1201.7479  0.207662 -388.286298 -388.277874 -388.276929 -388.318967  33.955 -2160.965921 -2176.121518 -2189.161783 -2005.469191
106515  gdb_106516                CCC12CC(C1)OCO2       3.10962    1.395550    1.214190   1.5552   77.58 -0.2415  0.0828  0.3243  1119.7257  0.183565 -424.212425 -424.204278 -424.203334 -424.244842  32.522 -1978.276716 -1991.828400 -2003.683300 -1835.736791
106516  gdb_106517                CCC12CC(CCC1)O2       3.01921    1.334110    1.178490   1.5065   84.47 -0.2318  0.0835  0.3153  1188.4410  0.207875 -388.299648 -388.291224 -388.290280 -388.332316  33.959 -2169.343166 -2184.498764 -2197.539656 -2013.845808
106517  gdb_106518                CCC12CC(COC1)O2       3.11819    1.365930    1.208510   1.2347   77.71 -0.2308  0.0848  0.3156  1132.0409  0.183666 -424.215265 -424.207046 -424.206102 -424.247858  32.432 -1980.058841 -1993.565345 -2005.420245 -1837.629359
106518  gdb_106519                CCC12CN(C1)CCO2       3.05819    1.392040    1.201990   0.3618   81.17 -0.2076  0.0777  0.2853  1146.2807  0.195821 -404.316149 -404.307781 -404.306837 -404.348832  33.238 -2031.093521 -2045.395078 -2057.842974 -1881.982950
106519  gdb_106520                COC12CC(C1)CCC2       3.00567    1.357700    1.177220   1.1740   84.68 -0.2390  0.0777  0.3167  1172.5619  0.207963 -388.287227 -388.278802 -388.277858 -388.319908  33.801 -2161.548877 -2176.703847 -2189.744739 -2006.059677
106520  gdb_106521                COC12CC(C1)COC2       3.09279    1.395300    1.212730   1.0163   77.99 -0.2391  0.0814  0.3205  1114.9994  0.183869 -424.203850 -424.195640 -424.194696 -424.236423  32.220 -1972.895826 -1986.407977 -1998.262877 -1830.453793
106521  gdb_106522                COC12CC(C1)OCC2       3.20091    1.354830    1.192360   1.1567   77.82 -0.2387  0.0850  0.3237  1123.8755  0.183756 -424.204148 -424.195974 -424.195030 -424.236610  32.414 -1973.082824 -1986.617565 -1998.472465 -1830.571137
106522  gdb_106523                OCC12CC(C1)CCC2       2.94222    1.319320    1.139440   1.2100   84.73 -0.2600  0.0736  0.3337  1187.7304  0.208526 -388.290794 -388.282380 -388.281436 -388.323400  33.994 -2163.787201 -2178.949074 -2191.989966 -2008.250938
106523  gdb_106524                OCC12CC(C1)CCO2       3.00395    1.413680    1.201660   2.4126   77.54 -0.2459  0.0753  0.3211  1112.3012  0.184727 -424.213868 -424.205887 -424.204943 -424.246078  32.293 -1979.182211 -1992.838062 -2004.692962 -1836.512393
106524  gdb_106525                OCC12CC(C1)COC2       3.02992    1.358890    1.171910   2.5127   78.09 -0.2428  0.0697  0.3125  1129.6983  0.184229 -424.208642 -424.200394 -424.199450 -424.241239  32.492 -1975.902849 -1989.391155 -2001.246055 -1833.475876
106525  gdb_106526                OCC12CC(C1)OCC2       3.09321    1.326880    1.157220   2.4107   77.78 -0.2331  0.0697  0.3028  1135.6318  0.184206 -424.208141 -424.199933 -424.198989 -424.240626  32.670 -1975.588467 -1989.101874 -2000.956774 -1833.091213
106526  gdb_106527                OCC12CC(C1)OCO2       3.15280    1.425910    1.225180   1.0194   70.36 -0.2506  0.0796  0.3302  1060.1692  0.160676 -460.134791 -460.127095 -460.126151 -460.166775  30.815 -1793.227449 -1805.284407 -1815.953315 -1663.530752
106527  gdb_106528                OCC12CC(CCC1)O2       3.04919    1.359860    1.206350   2.2958   77.08 -0.2397  0.0771  0.3168  1123.2033  0.184813 -424.222644 -424.214585 -424.213640 -424.255046  32.349 -1984.689230 -1998.296135 -2010.150408 -1842.139893
106528  gdb_106529                OCC12CC(COC1)O2       3.15585    1.390040    1.233230   2.0729   70.38 -0.2367  0.0686  0.3053  1069.1062  0.160554 -460.137583 -460.129717 -460.128772 -460.169931  30.853 -1794.979454 -1806.929736 -1817.598016 -1665.511170
106529  gdb_106530                OCC12CN(C1)CCO2       3.10312    1.421900    1.212110   1.5856   73.89 -0.2144  0.0715  0.2859  1086.4382  0.172976 -440.238519 -440.230626 -440.229682 -440.270738  31.491 -1846.046764 -1858.868656 -1870.130560 -1709.759967
106530  gdb_106531               CC1C2CC1(CO)C2=O       2.26677    1.516120    1.129770   3.0993   75.86 -0.2424  0.0058  0.2482  1147.7931  0.158642 -422.989239 -422.980360 -422.979416 -423.022994  33.252 -1838.568112 -1849.883354 -1860.552262 -1710.238756
106531  gdb_106532               CC1C2NC1(CO)C2=O       2.29559    1.569050    1.134080   2.2157   73.01 -0.2492 -0.0014  0.2478  1119.9234  0.147098 -439.027524 -439.018791 -439.017847 -439.061003  32.524 -1713.988123 -1724.505801 -1734.581713 -1591.862949
106532  gdb_106533               CC1C2OC1(CO)C2=O       2.01757    1.720110    1.164730   1.9699   69.02 -0.2575 -0.0149  0.2426  1096.8263  0.133606 -458.899998 -458.891149 -458.890205 -458.933942  32.316 -1646.235349 -1655.791683 -1665.274599 -1531.139530
106533  gdb_106534               CCC12CC(C1C)C2=O       2.12025    1.539170    1.119540   3.0332   83.13 -0.2319  0.0149  0.2468  1204.6150  0.181715 -387.069024 -387.059780 -387.058836 -387.103013  34.846 -2024.967150 -2037.831085 -2049.685985 -1883.669694
106534  gdb_106535               CCC12CC(C1O)C2=O       2.13280    1.559080    1.126210   2.7758   75.56 -0.2347 -0.0016  0.2331  1154.2628  0.157769 -422.993075 -422.983962 -422.983018 -423.027089  33.871 -1840.975237 -1852.143642 -1862.812550 -1712.808406
106535  gdb_106536               CCC12CC(N1C)C2=O       2.09992    1.502680    1.485220   1.9695   80.28 -0.2403  0.0071  0.2474  1088.5458  0.169547 -403.100096 -403.090989 -403.090045 -403.133793  34.218 -1895.860939 -1907.921662 -1919.183566 -1760.757624
106536  gdb_106537               CCC12NC(C1C)C2=O       2.13344    1.598670    1.123090   1.9469   80.16 -0.2398  0.0064  0.2462  1176.1611  0.170220 -403.107555 -403.098439 -403.097494 -403.141388  34.119 -1900.541528 -1912.596604 -1923.857880 -1765.523554
106537  gdb_106538               CCC12NC(C1O)C2=O       2.13579    1.633310    1.135510   1.5325   72.66 -0.2414 -0.0095  0.2320  1122.5786  0.147118 -439.034513 -439.025930 -439.024986 -439.067909  32.367 -1718.373783 -1728.985588 -1739.061500 -1596.196526
106538  gdb_106539               CCC12OC(C1C)C2=O       2.12924    1.636600    1.136870   2.8236   76.31 -0.2486 -0.0066  0.2420  1153.5944  0.156799 -422.982756 -422.973599 -422.972655 -423.016734  33.821 -1834.499971 -1845.640766 -1856.309674 -1706.310550
106539  gdb_106540               CCC12OC(C1O)C2=O       2.12614    1.672950    1.149500   1.4814   68.96 -0.2508 -0.0251  0.2257  1101.1981  0.133697 -458.907401 -458.898766 -458.897821 -458.940919  32.086 -1650.880798 -1660.571419 -1670.053708 -1535.517661
106540  gdb_106541               CN1C2CC1(CO)C2=O       2.14401    1.563830    1.537200   2.0214   73.26 -0.2485 -0.0010  0.2475  1020.4863  0.146449 -439.021902 -439.013171 -439.012226 -439.055224  32.625 -1710.460267 -1720.979201 -1731.054485 -1588.236574
106541  gdb_106542               COC12CC(C1C)C2=O       2.14542    1.650630    1.170030   2.4097   76.29 -0.2256  0.0082  0.2338  1132.2185  0.157829 -422.984043 -422.975002 -422.974058 -423.017933  33.320 -1835.307575 -1846.521161 -1857.190069 -1707.062933
106542  gdb_106543               COC12CC(C1O)C2=O       2.19943    1.688760    1.183690   2.0862   68.95 -0.2272 -0.0004  0.2268  1074.9969  0.134295 -458.908343 -458.899672 -458.898727 -458.941788  32.024 -1651.471911 -1661.139942 -1670.622231 -1536.062966
106543  gdb_106544               OCC12CC(C1O)C2=O       2.29239    1.529790    1.135970   2.2297   68.35 -0.2448 -0.0098  0.2350  1097.0069  0.134640 -458.912995 -458.904251 -458.903307 -458.946806  32.297 -1654.391083 -1664.013306 -1673.496222 -1539.211806
106544  gdb_106545               OCC12NC(C1O)C2=O       2.31192    1.594280    1.145260   0.7290   65.55 -0.2505 -0.0164  0.2341  1066.4221  0.123908 -474.954080 -474.945844 -474.944900 -474.987210  30.824 -1531.568119 -1540.619936 -1549.509856 -1422.338882
106545  gdb_106546               OCC12OC(C1O)C2=O       2.07866    1.724580    1.173910   1.0691   61.79 -0.2586 -0.0333  0.2253  1046.2762  0.110444 -494.823957 -494.815620 -494.814676 -494.857362  30.620 -1462.185704 -1470.285590 -1478.582514 -1359.866596
106546  gdb_106547                CC1C2CC1(CO)C2C       1.93134    1.493840    1.138320   1.4078   86.76 -0.2619  0.0740  0.3359  1245.6705  0.205084 -388.239053 -388.229278 -388.228334 -388.273399  37.178 -2131.319258 -2145.627091 -2158.667983 -1976.874861
106547  gdb_106548                CC1C2CC1(CO)C2O       1.97769    1.580230    1.255210   2.0270   78.51 -0.2548  0.0611  0.3159  1142.1566  0.182163 -424.170398 -424.161208 -424.160264 -424.203929  35.506 -1951.904395 -1964.801588 -1976.656488 -1810.063516
106548  gdb_106549                CC1C2OC1(CO)C2C       1.91888    1.601190    1.150880   2.1721   78.94 -0.2418  0.0784  0.3202  1195.8223  0.180835 -424.161342 -424.151910 -424.150966 -424.195220  35.843 -1946.221674 -1958.967009 -1970.821909 -1804.598540
106549  gdb_106550                CC1C2OC1(CO)C2O       1.98664    1.594620    1.164860   0.9735   71.66 -0.2444  0.0624  0.3067  1143.8766  0.157361 -460.088841 -460.079705 -460.078761 -460.122471  34.539 -1764.393411 -1775.546756 -1786.215664 -1635.729593
106550  gdb_106551                CC1N2CC1(CO)C2C       1.99681    1.486560    1.134130   2.8683   83.01 -0.2179  0.0684  0.2863  1226.8860  0.193314 -404.265832 -404.256087 -404.255143 -404.300335  36.529 -1999.519150 -2012.956628 -2025.404524 -1851.550646
106551  gdb_106552                CCC12CC(C1C)C2C       1.89829    1.478790    1.125610   0.2381   93.50 -0.2759  0.0875  0.3634  1301.9389  0.228260 -352.319972 -352.309893 -352.308949 -352.354649  38.591 -2318.429892 -2334.324695 -2348.551579 -2151.078262
106552  gdb_106553                CCC12CC(C1C)C2O       1.93779    1.488170    1.139000   1.5535   85.90 -0.2459  0.0731  0.3190  1250.1209  0.204802 -388.248040 -388.238261 -388.237317 -388.282409  37.367 -2136.958682 -2151.264004 -2164.304896 -1982.528717
106553  gdb_106554                CCC12CC(C1O)C2O       1.98893    1.525750    1.168600   1.9122   78.85 -0.2483  0.0765  0.3248  1186.4481  0.181538 -424.176742 -424.167336 -424.166392 -424.210628  36.011 -1955.885312 -1968.646963 -1980.501863 -1814.267198
106554  gdb_106555                CCC12CC(C1O)N2C       2.13784    1.571500    1.105730   0.7098   83.05 -0.2099  0.0769  0.2868  1205.3440  0.192826 -404.273452 -404.263919 -404.262975 -404.307346  36.643 -2004.300769 -2017.871279 -2030.319175 -1855.950111
106555  gdb_106556                CCC12NC(C1O)C2O       1.99112    1.558760    1.167870   2.9998   75.37 -0.2454  0.0660  0.3113  1164.8331  0.170503 -440.218403 -440.209377 -440.208432 -440.252015  34.667 -1833.423793 -1845.534717 -1856.795993 -1698.011116
106556  gdb_106557                CCC12OC(C1C)C2C       1.89804    1.574780    1.138310   1.7880   86.19 -0.2301  0.0874  0.3175  1252.8971  0.203746 -388.240622 -388.230739 -388.229795 -388.275031  37.493 -2132.303820 -2146.543882 -2159.584774 -1977.898955
106557  gdb_106558                CCC12OC(C1C)C2O       1.96537    1.575000    1.164820   1.4853   79.06 -0.2343  0.0672  0.3015  1195.6743  0.180366 -424.168153 -424.158607 -424.157663 -424.202190  36.142 -1950.495637 -1963.169437 -1975.024337 -1808.972278
106558  gdb_106559                CCC12OC(C1O)C2O       1.99467    1.599820    1.176300   2.1671   71.59 -0.2491  0.0548  0.3039  1142.4697  0.157342 -460.096661 -460.087609 -460.086665 -460.130332  34.339 -1769.300531 -1780.506587 -1791.175495 -1640.662441
106559  gdb_106560                CN1C2CC1(CO)C2O       2.26744    1.412770    1.351910   3.3115   76.12 -0.2109  0.0657  0.2766  1102.6926  0.169555 -440.191876 -440.182583 -440.181639 -440.225637  35.204 -1816.777862 -1828.721241 -1839.983145 -1681.458684
106560  gdb_106561                COC12CC(C1C)C2C       1.90374    1.597490    1.187730   0.9572   86.61 -0.2422  0.0919  0.3341  1224.5961  0.204784 -388.238473 -388.228722 -388.227777 -388.272788  36.859 -2130.955303 -2145.278196 -2158.318461 -1976.491453
106561  gdb_106562                COC12CC(C1C)C2O       1.95579    1.601880    1.205470   1.0781   79.00 -0.2359  0.0754  0.3113  1171.2747  0.180854 -424.165906 -424.156236 -424.155292 -424.200435  35.857 -1949.085625 -1961.681613 -1973.536513 -1807.870999
106562  gdb_106563                COC12CC(C1O)C2O       2.02733    1.606680    1.226220   3.3595   71.70 -0.2478  0.0661  0.3140  1116.0839  0.157397 -460.091400 -460.082174 -460.081230 -460.125279  34.544 -1765.999206 -1777.096075 -1787.764983 -1637.491638
106563  gdb_106564                COC12CN(C1C)C2C       1.96623    1.588130    1.183320   1.5098   83.20 -0.2357  0.0842  0.3199  1206.3713  0.192944 -404.268191 -404.258437 -404.257493 -404.302694  36.211 -2000.999444 -2014.431274 -2026.879170 -1853.030939
106564  gdb_106565                OCC12CC(C1O)C2O       2.04206    1.592830    1.279670   3.9674   71.43 -0.2467  0.0542  0.3010  1087.2866  0.158529 -460.097328 -460.088392 -460.087448 -460.130533  34.420 -1769.719080 -1780.997926 -1791.666834 -1640.788570
106565  gdb_106566                OCC12NC(C1O)C2O       2.00378    1.563890    1.161020   2.1580   68.01 -0.2482  0.0551  0.3033  1118.6381  0.147233 -476.137917 -476.129137 -476.128193 -476.171472  33.320 -1646.584871 -1657.072429 -1667.148341 -1524.251364
106566  gdb_106567                OCC12OC(C1O)C2O       2.02548    1.611660    1.175550   1.2017   64.23 -0.2569  0.0488  0.3057  1091.2724  0.134321 -496.016538 -496.007893 -496.006949 -496.049811  32.756 -1582.689395 -1592.373113 -1601.856029 -1466.916494
106567  gdb_106568              CCC12CC(C=C1)C2=O       2.57276    1.553060    1.327630   2.2895   80.29 -0.2408  0.0044  0.2452  1064.4036  0.159121 -385.886155 -385.877921 -385.876977 -385.918926  31.903 -1910.557827 -1922.278440 -1932.947348 -1781.867026
106568  gdb_106569              CCC12NC(C=C1)C2=O       2.63902    1.530180    1.235730   1.4176   77.42 -0.2462 -0.0009  0.2454  1077.4676  0.147676 -401.924260 -401.916068 -401.915124 -401.957213  31.189 -1785.864886 -1796.722674 -1806.798586 -1663.665666
106569  gdb_106570              CCC12OC(C=C1)C2=O       2.69453    1.537680    1.253740   2.1706   73.58 -0.2549 -0.0112  0.2437  1056.5137  0.134813 -421.805804 -421.797711 -421.796767 -421.838673  30.581 -1723.803619 -1733.834977 -1743.317893 -1608.289252
106570  gdb_106571              COC12CC(C=C1)C2=O       2.60385    1.649880    1.381020   1.8721   73.45 -0.2281 -0.0013  0.2268   999.1264  0.135065 -421.798884 -421.790846 -421.789902 -421.831587  30.422 -1719.461256 -1729.527128 -1739.010044 -1603.842723
106571  gdb_106572              OCC12CC(C=C1)C2=O       2.63689    1.590300    1.363210   2.4841   73.00 -0.2487 -0.0038  0.2449  1000.9491  0.136102 -421.807851 -421.800007 -421.799062 -421.840398  30.223 -1725.088129 -1735.275738 -1744.758027 -1609.371705
106572  gdb_106573              OCC12NC(C=C1)C2=O       2.69877    1.534080    1.242620   1.6178   70.08 -0.2526 -0.0068  0.2458  1023.7083  0.124473 -437.844056 -437.836197 -437.835253 -437.876753  29.690 -1599.202921 -1608.491937 -1617.381857 -1489.957997
106573  gdb_106574              OCC12OC(C=C1)C2=O       2.75006    1.537400    1.255600   1.8943   66.21 -0.2591 -0.0160  0.2430  1006.2759  0.111495 -457.725316 -457.717502 -457.716558 -457.758119  29.148 -1536.963441 -1545.392142 -1553.689066 -1434.522597
106574  gdb_106575               CC1C2CC1(CO)C=C2       2.35890    1.582260    1.176980   1.5448   83.00 -0.2192  0.0223  0.2415  1135.4665  0.182602 -387.051067 -387.042403 -387.041459 -387.084051  34.219 -2013.698971 -2026.926861 -2038.781761 -1871.770868
106575  gdb_106576               CC1C2OC1(CO)C=C2       2.40049    1.680240    1.233020   2.2805   74.92 -0.2391 -0.0006  0.2385  1071.2710  0.158696 -422.975823 -422.967524 -422.966580 -423.008461  32.659 -1830.149451 -1841.828649 -1852.497557 -1701.119168
106576  gdb_106577               CCC12CC(C=C1)C2C       2.56883    1.397570    1.222450   0.2203   89.86 -0.2207  0.0157  0.2364  1189.9815  0.206131 -351.133371 -351.124524 -351.123580 -351.166424  35.425 -2201.678705 -2216.569493 -2229.610386 -2046.678962
106577  gdb_106578               CCC12CC(C=C1)C2O       2.65544    1.398780    1.240010   1.4106   82.50 -0.2341  0.0035  0.2376  1139.1353  0.183024 -387.064895 -387.056492 -387.055548 -387.097666  33.755 -2022.376166 -2035.767835 -2047.622735 -1880.314403
106578  gdb_106579               CCC12NC(C=C1)C2O       2.71607    1.411150    1.255270   0.5062   78.91 -0.2305 -0.0024  0.2281  1113.8222  0.171544 -403.101293 -403.093008 -403.092064 -403.133933  33.035 -1896.612067 -1909.188602 -1920.450506 -1760.845475
106579  gdb_106580               CCC12OC(C=C1)C2C       2.69195    1.423020    1.252530   1.6785   82.17 -0.2309  0.0015  0.2324  1142.4138  0.181755 -387.054272 -387.045575 -387.044630 -387.087297  34.216 -2015.710138 -2028.917320 -2040.771592 -1873.807762
106580  gdb_106581               CCC12OC(C=C1)C2O       2.74493    1.441950    1.274710   1.6743   75.28 -0.2340  0.0043  0.2383  1089.7997  0.158059 -422.980358 -422.971792 -422.970847 -423.013343  33.094 -1832.995205 -1844.506857 -1855.175138 -1704.182667
106581  gdb_106582               CN1C2CC1(CO)C=C2       2.42770    1.698410    1.313070   2.0551   79.06 -0.2160  0.0075  0.2235  1050.5645  0.170862 -403.079073 -403.070707 -403.069763 -403.111651  33.314 -1882.668817 -1895.194524 -1906.456428 -1746.863319
106582  gdb_106583               COC12CC(C=C1)C2C       2.59678    1.500010    1.297720   0.9258   82.99 -0.2266  0.0116  0.2382  1110.4926  0.182279 -387.050108 -387.041541 -387.040596 -387.082867  33.839 -2013.097190 -2026.385948 -2038.240221 -1871.027898
106583  gdb_106584               COC12CC(C=C1)C2O       2.70066    1.494600    1.314940   2.4757   75.65 -0.2395 -0.0007  0.2388  1061.4774  0.159080 -422.979930 -422.971805 -422.970860 -423.012323  32.222 -1832.726631 -1844.515015 -1855.183295 -1703.542608
106584  gdb_106585               OCC12CC(C=C1)C2O       2.67821    1.422470    1.260810   0.9295   75.68 -0.2338  0.0056  0.2395  1079.8656  0.159661 -422.985142 -422.976985 -422.976041 -423.017760  32.385 -1835.997208 -1847.765511 -1858.434419 -1706.954374
106585  gdb_106586               OCC12NC(C=C1)C2O       2.76370    1.429200    1.274480   1.4298   71.62 -0.2424 -0.0084  0.2340  1053.1435  0.148583 -439.022897 -439.015019 -439.014074 -439.055174  31.376 -1711.084639 -1722.138837 -1732.214122 -1588.205199
106586  gdb_106587               OCC12OC(C=C1)C2O       2.78480    1.456570    1.289090   2.7957   67.94 -0.2405 -0.0007  0.2398  1033.1688  0.134949 -458.901372 -458.893152 -458.892208 -458.934127  31.540 -1647.097546 -1657.048584 -1666.531500 -1531.255619
106587  gdb_106588              CCC12CC(C=C1)C=C2       3.21492    1.400890    1.290370   0.0993   85.94 -0.2177 -0.0014  0.2163  1101.5407  0.183939 -349.949288 -349.941443 -349.940499 -349.981379  32.395 -2086.507586 -2100.250033 -2112.104933 -1944.275141
106588  gdb_106589              CCC12OC(C=C1)C=C2       3.21994    1.531260    1.355260   1.5204   78.04 -0.2168 -0.0162  0.2006  1029.8775  0.159447 -385.867456 -385.859793 -385.858849 -385.899292  31.245 -1898.824036 -1910.902957 -1921.571865 -1769.546515
106589  gdb_106590              COC12CC(C=C1)C=C2       3.30697    1.491760    1.356920   1.1031   78.93 -0.2237 -0.0047  0.2190  1026.6746  0.160007 -385.863165 -385.855567 -385.854623 -385.895157  30.831 -1896.131395 -1908.251104 -1918.920012 -1766.951765
106590  gdb_106591              COC12OC(C=C1)C=C2       3.32017    1.627160    1.428030   1.6386   71.08 -0.2220 -0.0210  0.2010   957.9791  0.135666 -421.786576 -421.779206 -421.778262 -421.818178  29.549 -1711.737875 -1722.222923 -1731.705839 -1595.428455
106591  gdb_106592              OCC12CC(C=C1)C=C2       3.26994    1.432600    1.320090   1.3419   79.00 -0.2159  0.0001  0.2160  1038.4181  0.160716 -385.870974 -385.863437 -385.862493 -385.902677  30.947 -1901.031613 -1913.189600 -1923.858508 -1771.670633
106592  gdb_106593              OCC12OC(C=C1)C=C2       3.26944    1.565550    1.380540   2.3553   70.59 -0.2247 -0.0226  0.2021   969.5883  0.136482 -421.789817 -421.782576 -421.781632 -421.821265  29.574 -1713.771632 -1724.337629 -1733.820545 -1597.365575
106593  gdb_106594              CCC12CC(C1)(C2)OC       4.34047    0.909580    0.900090   1.1809   86.97 -0.2452  0.0883  0.3335  1448.5681  0.205094 -388.245347 -388.235850 -388.234906 -388.279673  36.167 -2135.268800 -2149.751080 -2162.791972 -1980.811852
106594  gdb_106595              CCC12CC(CC)(C1)C2       4.15322    0.871980    0.865030   0.0131   94.02 -0.2788  0.0903  0.3691  1539.7729  0.228659 -352.327689 -352.317848 -352.316904 -352.362414  37.875 -2323.272379 -2339.316529 -2353.543413 -2155.950869
106595  gdb_106596              CCC12CC(CC)(C1)O2       3.84501    0.951050    0.942390   1.5315   86.77 -0.2270  0.0940  0.3211  1430.3310  0.204060 -388.247510 -388.237786 -388.236842 -388.282053  37.000 -2136.626102 -2150.965938 -2164.006830 -1982.305324
106596  gdb_106597              CCC12CC(CO)(C1)C2       4.26523    0.875310    0.868230   1.2084   87.15 -0.2621  0.0757  0.3378  1477.7046  0.205237 -388.246931 -388.237295 -388.236351 -388.281493  36.584 -2136.262774 -2150.657831 -2163.698723 -1981.953919
106597  gdb_106598              CCC12CC(CO)(C1)O2       3.85796    0.969100    0.953530   2.3051   79.43 -0.2391  0.0792  0.3183  1359.7770  0.181013 -424.168447 -424.159121 -424.158177 -424.202619  35.403 -1950.680125 -1963.491976 -1975.346876 -1809.241479
106598  gdb_106599              COC12CC(C1)(C2)OC       4.54815    0.946740    0.938860   1.0552   79.89 -0.2432  0.0911  0.3342  1360.0565  0.181194 -424.160163 -424.150934 -424.149990 -424.194274  34.612 -1945.481840 -1958.354560 -1970.209460 -1804.004916
106599  gdb_106600              COC12CC(CO)(C1)C2       4.45474    0.913180    0.904640   2.1495   80.15 -0.2459  0.0728  0.3187  1386.9675  0.181516 -424.164689 -424.155357 -424.154412 -424.198947  34.944 -1948.321946 -1961.130032 -1972.984305 -1806.937266
106600  gdb_106601              OCC12CC(CO)(C1)C2       4.39345    0.878010    0.870070   0.8856   80.30 -0.2614  0.0742  0.3356  1416.7979  0.181808 -424.166224 -424.156790 -424.155846 -424.200629  35.298 -1949.285172 -1962.029253 -1973.884153 -1807.992736
106601  gdb_106602              OCC12CC(CO)(C1)O2       3.89453    0.983120    0.962690   1.2292   72.16 -0.2502  0.0656  0.3158  1292.7903  0.157894 -460.088988 -460.080034 -460.079090 -460.122804  33.860 -1764.485655 -1775.753206 -1786.422114 -1635.938553
106602  gdb_106603               CCC12CC(CC1)C2=O       2.49472    1.498700    1.271900   2.7608   81.81 -0.2278 -0.0004  0.2273  1120.9878  0.183697 -387.107752 -387.099273 -387.098329 -387.140741  32.982 -2049.269319 -2062.613298 -2074.468198 -1907.344353
106603  gdb_106604               CCC12CC(CO1)C2=O       2.48406    1.585580    1.318260   2.3872   75.33 -0.2239 -0.0172  0.2067  1065.4553  0.159103 -423.022359 -423.014066 -423.013122 -423.055215  31.737 -1859.351210 -1871.034173 -1881.703081 -1730.457724
106604  gdb_106605               CCC12CC(OC1)C2=O       2.53262    1.522580    1.282710   2.6438   74.82 -0.2248 -0.0187  0.2061  1078.1423  0.159267 -423.017470 -423.009175 -423.008230 -423.050399  31.659 -1856.283319 -1867.965026 -1878.633307 -1727.435641
106605  gdb_106606               CCC12CCC(N1)C2=O       2.57749    1.515770    1.272020   3.2442   78.49 -0.2365 -0.0088  0.2277  1099.9891  0.171853 -403.146128 -403.137689 -403.136745 -403.179153  32.450 -1924.746433 -1937.226332 -1948.488236 -1789.221432
106606  gdb_106607               CCC12CCC(O1)C2=O       2.58323    1.560090    1.279200   2.3577   74.88 -0.2430 -0.0114  0.2317  1077.1728  0.159064 -423.028941 -423.020561 -423.019617 -423.061952  31.867 -1863.481474 -1875.109844 -1885.778752 -1734.685252
106607  gdb_106608               COC12CC(CC1)C2=O       2.52841    1.594110    1.324590   2.4524   74.89 -0.2190 -0.0063  0.2128  1052.8829  0.159702 -423.020258 -423.011981 -423.011037 -423.053138  31.501 -1858.032814 -1869.725816 -1880.394724 -1729.154388
106608  gdb_106609               COC12CC(OC1)C2=O       2.56874    1.620130    1.335580   1.7289   67.97 -0.2222 -0.0257  0.1966  1010.7692  0.135180 -458.927915 -458.919795 -458.918851 -458.960781  30.213 -1663.753517 -1673.767306 -1683.250222 -1547.981244
106609  gdb_106610               OCC12CC(CC1)C2=O       2.58550    1.541990    1.313420   3.1187   74.51 -0.2397 -0.0115  0.2283  1050.6813  0.160845 -423.030337 -423.022334 -423.021390 -423.062848  31.172 -1864.357477 -1876.222417 -1886.891325 -1735.247500
106610  gdb_106611               OCC12CC(CO1)C2=O       2.66723    1.600870    1.302050   2.5376   67.93 -0.2324 -0.0259  0.2065  1010.8539  0.136028 -458.942428 -458.934557 -458.933613 -458.974896  30.096 -1672.860555 -1683.030594 -1692.513510 -1556.838534
106611  gdb_106612               OCC12CC(OC1)C2=O       2.62456    1.561230    1.321110   2.5831   67.62 -0.2350 -0.0291  0.2059  1010.3841  0.136255 -458.939208 -458.931335 -458.930391 -458.971773  29.949 -1670.839976 -1681.008760 -1690.491676 -1554.878823
106612  gdb_106613               OCC12CCC(N1)C2=O       2.59408    1.556260    1.322570   3.1850   71.04 -0.2467 -0.0184  0.2283  1031.2437  0.149026 -439.066499 -439.058535 -439.057591 -439.099060  30.682 -1738.445286 -1749.445519 -1759.521431 -1615.744059
106613  gdb_106614               OCC12CCC(O1)C2=O       2.58346    1.583250    1.302790   3.5654   67.84 -0.2486 -0.0186  0.2300  1023.1318  0.135929 -458.948525 -458.940560 -458.939616 -458.981046  30.286 -1676.686478 -1686.797530 -1696.280446 -1560.697714
106614  gdb_106615                CC1C2CC1(CO)CC2       2.25094    1.540880    1.144210   1.3883   85.16 -0.2607  0.0751  0.3358  1188.1528  0.207088 -388.281506 -388.272586 -388.271642 -388.314662  35.306 -2157.958898 -2172.803251 -2185.844143 -2002.767765
106615  gdb_106616                CC1C2CC1(CO)CO2       2.30048    1.557670    1.153900   2.9463   77.91 -0.2300  0.0670  0.2970  1144.7427  0.182856 -424.197253 -424.188495 -424.187551 -424.230448  33.925 -1968.756149 -1981.924426 -1993.779326 -1826.704427
106616  gdb_106617                CC1C2CC1(CO)OC2       2.36058    1.573130    1.178470   2.4849   77.84 -0.2429  0.0827  0.3255  1133.5806  0.183378 -424.203874 -424.195371 -424.194427 -424.236690  33.545 -1972.910886 -1986.239177 -1998.094078 -1830.621338
106617  gdb_106618                CC1C2CCC1(CO)O2       2.61829    1.402940    1.225850   2.2437   77.20 -0.2478  0.0729  0.3208  1134.7636  0.183366 -424.210198 -424.201616 -424.200671 -424.243134  33.701 -1976.879253 -1990.157971 -2002.012244 -1834.665006
106618  gdb_106619                CCC12CC(CC1)C2C       2.46632    1.353640    1.184210   0.1527   91.95 -0.2746  0.0838  0.3584  1243.4116  0.230764 -352.362824 -352.353731 -352.352787 -352.396151  36.462 -2345.319908 -2361.833434 -2376.060318 -2177.121140
106619  gdb_106620                CCC12CC(CC1)C2O       2.53624    1.355370    1.199020   1.4423   84.37 -0.2465  0.0673  0.3139  1193.9948  0.207087 -388.291467 -388.282551 -388.281607 -388.324732  35.383 -2164.209515 -2179.056378 -2192.097270 -2009.086780
106620  gdb_106621                CCC12CC(CO1)C2C       2.55060    1.421580    1.246310   1.3842   85.12 -0.2331  0.0849  0.3181  1175.1845  0.206325 -388.285423 -388.276476 -388.275532 -388.318670  35.185 -2160.416851 -2175.244261 -2188.285153 -2005.282821
106621  gdb_106622                CCC12CC(CO1)C2O       2.63113    1.430180    1.265220   2.6782   78.18 -0.2309  0.0698  0.3007  1125.6896  0.182692 -424.210314 -424.201588 -424.200644 -424.243383  34.022 -1976.952044 -1990.140401 -2001.995301 -1834.821256
106622  gdb_106623                CCC12CC(OC1)C2C       2.56044    1.369540    1.200480   1.7502   84.70 -0.2342  0.0809  0.3151  1196.2818  0.206469 -388.280751 -388.271814 -388.270870 -388.314065  35.106 -2157.485129 -2172.318814 -2185.359706 -2002.393142
106623  gdb_106624                CCC12CC(OC1)C2O       2.68348    1.362810    1.220250   1.6098   77.20 -0.2405  0.0774  0.3178  1145.1743  0.183424 -424.210347 -424.201898 -424.200954 -424.243212  33.449 -1976.972752 -1990.334929 -2002.189829 -1834.713952
106624  gdb_106625                CCC12CCC(O1)C2C       2.25716    1.608320    1.179730   1.4860   84.83 -0.2398  0.0846  0.3244  1183.2048  0.206415 -388.288495 -388.279551 -388.278606 -388.321731  35.264 -2162.344558 -2177.173851 -2190.214115 -2007.203626
106625  gdb_106626                CCC12CCC(O1)C2O       2.30986    1.622920    1.200610   1.3323   77.43 -0.2504  0.0784  0.3288  1129.9648  0.183244 -424.214774 -424.206284 -424.205340 -424.247604  33.653 -1979.750734 -1993.087183 -2004.942083 -1837.469971
106626  gdb_106627                COC12CC(CC1)C2C       2.49107    1.449370    1.255790   0.9332   85.13 -0.2400  0.0880  0.3280  1163.1731  0.206811 -388.279839 -388.270938 -388.269994 -388.313116  34.948 -2156.912840 -2171.769116 -2184.810008 -2001.797636
106627  gdb_106628                COC12CC(CC1)C2O       2.60190    1.454980    1.285190   1.4744   77.97 -0.2395  0.0770  0.3165  1108.6664  0.183200 -424.207106 -424.198430 -424.197485 -424.240143  33.806 -1974.938995 -1988.158728 -2000.013000 -1832.788127
106628  gdb_106629                COC12CC(OC1)C2C       2.58666    1.467160    1.272590   1.3871   77.93 -0.2394  0.0788  0.3182  1116.8281  0.182536 -424.195452 -424.186743 -424.185799 -424.228674  33.561 -1967.626006 -1980.825030 -1992.679930 -1825.591226
106629  gdb_106630                COC12CC(OC1)C2O       2.73127    1.452500    1.291610   2.2730   70.41 -0.2434  0.0689  0.3124  1067.6221  0.159347 -460.123117 -460.114874 -460.113930 -460.155909  31.978 -1785.901909 -1797.615620 -1808.284528 -1656.712239
106630  gdb_106631                OCC12CC(CC1)C2O       2.56645    1.377750    1.217320   0.7982   77.58 -0.2511  0.0684  0.3196  1133.2097  0.183693 -424.212299 -424.203625 -424.202681 -424.245336  34.055 -1978.197650 -1991.418637 -2003.273537 -1836.046781
106631  gdb_106632                OCC12CC(CO1)C2O       2.65905    1.451720    1.287070   3.5282   70.84 -0.2431  0.0637  0.3067  1065.0251  0.159742 -460.132080 -460.123789 -460.122845 -460.164721  32.369 -1791.526272 -1803.209862 -1813.878770 -1662.241848
106632  gdb_106633                OCC12CC(OC1)C2O       2.71328    1.386750    1.241010   1.9418   70.47 -0.2417  0.0660  0.3078  1084.0309  0.160034 -460.130881 -460.122670 -460.121725 -460.163562  32.103 -1790.773889 -1802.507680 -1813.175960 -1661.514565
106633  gdb_106634                OCC12CCC(O1)C2O       2.33285    1.650680    1.215010   1.6610   70.05 -0.2536  0.0641  0.3177  1072.5824  0.160035 -460.135478 -460.127322 -460.126378 -460.168020  32.182 -1793.658548 -1805.426852 -1816.095760 -1664.312000
106634  gdb_106635               CC12CC1(CO)CC2=O       2.77757    1.213190    1.003340   3.1027   77.13 -0.2403 -0.0086  0.2317  1230.6840  0.157605 -423.020080 -423.010775 -423.009831 -423.054267  34.357 -1857.921117 -1868.969041 -1879.637949 -1729.862845
106635  gdb_106636               CC12CC1(CO)NC2=O       2.93106    1.292890    1.078470   3.9812   72.82 -0.2417  0.0098  0.2515  1150.6676  0.146591 -439.078444 -439.069378 -439.068434 -439.112154  33.607 -1745.940881 -1756.249599 -1766.325511 -1623.960662
106636  gdb_106637               CC12CC1(CO)OC2=N       2.70363    1.299440    1.045510   1.3278   74.38 -0.2610  0.0183  0.2793  1189.6275  0.146236 -439.058296 -439.049229 -439.048285 -439.092282  33.488 -1733.297830 -1743.605920 -1753.681832 -1611.490803
106637  gdb_106638               CC12CC1(CO)OC2=O       2.69410    1.305610    1.049560   3.0367   69.12 -0.2746  0.0003  0.2749  1168.3693  0.134228 -458.961879 -458.952966 -458.952022 -458.995796  32.444 -1685.066233 -1694.582407 -1704.065323 -1569.953472
106638  gdb_106639               CC12NC1(CO)CC2=O       2.89353    1.225870    1.001380   1.5486   73.60 -0.2431 -0.0219  0.2213  1208.2671  0.146274 -439.063570 -439.054422 -439.053478 -439.097841  33.441 -1736.607312 -1746.864574 -1756.940486 -1614.979125
106639  gdb_106640               CC12OC1(CO)CC2=O       2.93222    1.244870    1.002140   2.2322   69.73 -0.2442 -0.0275  0.2168  1190.4320  0.133027 -458.941710 -458.932586 -458.931642 -458.975915  33.076 -1672.410004 -1681.793773 -1691.276690 -1557.477966
106640  gdb_106641             CCC12CC(=O)C1(C)N2       2.82046    1.231000    1.002570   3.9556   80.95 -0.2291 -0.0101  0.2190  1262.6453  0.169054 -403.136810 -403.127300 -403.126356 -403.171182  35.170 -1918.899304 -1930.707141 -1941.969045 -1784.219558
106641  gdb_106642             CCC12CC(=O)C1(C)O2       2.88051    1.246090    1.001630   3.1762   77.10 -0.2367 -0.0210  0.2157  1244.9252  0.156163 -423.022401 -423.012914 -423.011970 -423.056918  34.589 -1859.377565 -1870.311282 -1880.980190 -1731.526372
106642  gdb_106643             CCC12CC1(C)C(=N)O2       2.67094    1.300220    1.046280   2.9375   81.77 -0.2523  0.0260  0.2783  1242.3952  0.169480 -403.139182 -403.129803 -403.128859 -403.173344  34.927 -1920.387756 -1932.277796 -1943.539700 -1785.576232
106643  gdb_106644             CCC12CC1(C)C(=O)C2       2.74300    1.215680    1.003740   3.4183   84.54 -0.2342 -0.0014  0.2327  1284.8533  0.180840 -387.100283 -387.090673 -387.089729 -387.134765  35.741 -2044.582454 -2057.216720 -2069.071621 -1903.594360
106644  gdb_106645             CCC12CC1(C)C(=O)N2       2.71422    1.259160    1.021920   3.8249   80.47 -0.2378  0.0142  0.2520  1253.4903  0.169779 -403.159583 -403.150165 -403.149221 -403.193811  34.992 -1933.189567 -1945.055134 -1956.317038 -1798.419459
106645  gdb_106646             CCC12CC1(C)C(=O)O2       2.66419    1.305020    1.049730   4.3891   76.39 -0.2642  0.0081  0.2723  1221.3887  0.157463 -423.042816 -423.033582 -423.032638 -423.076928  33.900 -1872.188162 -1883.280638 -1893.949546 -1744.082827
106646  gdb_106647             CCC12CC1(N)C(=N)O2       2.70697    1.302680    1.049820   1.8704   78.40 -0.2372  0.0229  0.2601  1217.5694  0.158872 -419.184232 -419.175106 -419.174162 -419.218074  34.388 -1800.052865 -1811.212485 -1821.881393 -1671.417912
106647  gdb_106648             CCC12CC1(N)C(=O)O2       2.69378    1.308690    1.053380   3.4970   73.00 -0.2412  0.0051  0.2463  1196.3321  0.146846 -439.087558 -439.078592 -439.077648 -439.121315  33.382 -1751.659998 -1762.031467 -1772.107379 -1629.709271
106648  gdb_106649             CCC12CC1(O)C(=N)N2       2.80863    1.254310    1.032580   3.0124   78.84 -0.2169  0.0160  0.2329  1226.9478  0.158183 -419.170734 -419.161502 -419.160558 -419.204715  34.753 -1791.582748 -1802.675852 -1813.344760 -1663.035019
106649  gdb_106650             CCC12CC1(O)C(=N)O2       2.72816    1.309660    1.055530   2.5003   74.80 -0.2564  0.0192  0.2756  1195.2682  0.145790 -439.057853 -439.048806 -439.047861 -439.091647  33.742 -1733.019843 -1743.340484 -1753.415768 -1611.092334
106650  gdb_106651             CCC12CC1(O)C(=O)C2       2.80475    1.224550    1.014440   3.4264   77.49 -0.2335 -0.0073  0.2262  1237.4262  0.157194 -423.020338 -423.011053 -423.010109 -423.054436  34.550 -1858.083014 -1869.143488 -1879.812396 -1729.968894
106651  gdb_106652             CCC12CC1(O)C(=O)N2       2.78046    1.266970    1.032070   3.6675   73.40 -0.2359  0.0068  0.2427  1206.2873  0.146210 -439.078475 -439.069426 -439.068482 -439.112264  33.751 -1745.960334 -1756.279719 -1766.355631 -1624.029688
106652  gdb_106653             CCC12CC1(O)C(=O)O2       2.71228    1.315120    1.058440   4.1378   69.46 -0.2610  0.0007  0.2617  1174.7799  0.133822 -458.960937 -458.952071 -458.951127 -458.994627  32.673 -1684.475119 -1694.020786 -1703.503702 -1569.219914
106653  gdb_106654             COC12CC1(C)C(=O)C2       2.83512    1.285860    1.052680   3.5493   77.68 -0.2383 -0.0072  0.2311  1203.2232  0.156728 -423.011048 -423.001652 -423.000707 -423.045388  34.239 -1852.253456 -1863.244276 -1873.912556 -1724.291193
106654  gdb_106655             COC12CC1(O)C(=O)C2       2.90651    1.291630    1.058760   3.8368   70.77 -0.2371 -0.0131  0.2241  1160.2627  0.132880 -458.928614 -458.919480 -458.918536 -458.962653  33.142 -1664.192146 -1673.569641 -1683.052557 -1549.155941
106655  gdb_106656               NC12CC1(CO)NC2=O       2.78790    1.257500    1.023200   1.1516   69.77 -0.2296  0.0029  0.2325  1176.4954  0.135949 -455.123482 -455.114596 -455.113652 -455.157300  33.080 -1625.598460 -1635.130949 -1644.613865 -1510.063385
106656  gdb_106657               NC12CC1(CO)OC2=N       2.74732    1.298310    1.046800   0.5636   71.06 -0.2445  0.0152  0.2596  1166.1325  0.135562 -455.103377 -455.094541 -455.093597 -455.137108  32.990 -1612.982392 -1622.546256 -1632.029172 -1497.392724
106657  gdb_106658               NC12CC1(CO)OC2=O       2.72820    1.306690    1.051340   2.3610   65.79 -0.2488 -0.0026  0.2462  1144.3613  0.123566 -475.006642 -474.997984 -474.997040 -475.040249  31.958 -1564.551247 -1573.338255 -1582.228175 -1455.621332
106658  gdb_106659             OCC12CC1(O)C(=N)N2       2.85174    1.246720    1.021750   1.9282   71.86 -0.2421  0.0076  0.2497  1179.7071  0.135215 -455.096229 -455.087324 -455.086380 -455.130155  33.117 -1608.496957 -1618.017524 -1627.500440 -1493.029654
106659  gdb_106660             OCC12CC1(O)C(=N)O2       2.76568    1.307120    1.053370   1.1570   67.48 -0.2631  0.0117  0.2748  1143.5281  0.122470 -474.976757 -474.967993 -474.967049 -475.010448  32.335 -1545.798140 -1554.518633 -1563.408553 -1436.920936
106660  gdb_106661             OCC12CC1(O)C(=O)C2       2.83885    1.221860    1.025220   2.2183   70.96 -0.2442 -0.0137  0.2305  1178.4819  0.134330 -458.943114 -458.934255 -458.933311 -458.976981  32.811 -1673.291027 -1682.841086 -1692.324002 -1558.146890
106661  gdb_106662             OCC12CC1(O)C(=O)N2       2.79992    1.267420    1.030920   2.1990   66.18 -0.2435 -0.0006  0.2429  1153.6971  0.122873 -474.997478 -474.988655 -474.987710 -475.031296  32.402 -1558.800754 -1567.484224 -1576.373517 -1450.003244
106662  gdb_106663             OCC12CC1(O)C(=O)O2       2.74711    1.313610    1.056800   2.8778   62.27 -0.2697 -0.0070  0.2627  1122.8210  0.110555 -494.879781 -494.871227 -494.870283 -494.913309  31.227 -1497.215766 -1505.179483 -1513.476407 -1394.973842
106663  gdb_106664                CC12CC1(CO)CC2O       2.61526    1.182910    1.014830   1.3884   79.02 -0.2466  0.0693  0.3159  1269.6977  0.181126 -424.194226 -424.184540 -424.183595 -424.228508  36.659 -1966.856679 -1979.442628 -1991.296900 -1825.487059
106664  gdb_106665                CC12NC1(CO)CC2O       2.75636    1.186470    1.007620   0.6872   75.20 -0.2459  0.0664  0.3124  1249.7499  0.169777 -440.240425 -440.230855 -440.229911 -440.274843  35.780 -1847.242796 -1859.012355 -1870.274259 -1712.335892
106665  gdb_106666                CC12OC1(CO)CC2O       2.82190    1.210950    1.017070   1.7609   71.91 -0.2521  0.0651  0.3172  1225.3585  0.156629 -460.123144 -460.113576 -460.112632 -460.157480  35.429 -1785.918852 -1796.801113 -1807.470021 -1657.698055
106666  gdb_106667                CC1CC2(CO)CC12C       2.64568    1.174670    0.970960   1.5644   86.83 -0.2422  0.0739  0.3160  1342.4214  0.204250 -388.267911 -388.257800 -388.256856 -388.302577  38.128 -2149.427913 -2163.524903 -2176.565795 -1995.184318
106667  gdb_106668                CC1CC2(CO)CC12O       2.74298    1.173820    0.978750   0.7736   79.56 -0.2417  0.0711  0.3128  1296.5309  0.180648 -424.191619 -424.181756 -424.180812 -424.226123  36.991 -1965.220764 -1977.695642 -1989.550542 -1823.990450
106668  gdb_106669                CC1CC2(CO)NC12C       2.87775    1.233250    1.028630   1.0283   82.80 -0.2146  0.0559  0.2705  1266.5637  0.193245 -404.312050 -404.302169 -404.301225 -404.346278  37.326 -2028.521361 -2041.873498 -2054.321394 -1880.380292
106669  gdb_106670                CC1CC2(CO)OC12C       2.70745    1.226470    1.006170   2.1445   78.99 -0.2484  0.0746  0.3230  1279.2257  0.180246 -424.200836 -424.191015 -424.190071 -424.235372  36.615 -1971.004514 -1983.505748 -1995.360648 -1829.794281
106670  gdb_106671                CC1OC2(CO)CC12C       2.53232    1.272370    1.011590   2.3980   79.21 -0.2329  0.0662  0.2992  1273.4624  0.180339 -424.191667 -424.181853 -424.180908 -424.226246  36.582 -1965.250884 -1977.756511 -1989.610783 -1824.067634
106671  gdb_106672                CC1OC2(CO)CC12O       2.62592    1.255370    1.008150   2.2732   72.24 -0.2277  0.0548  0.2825  1235.0171  0.156793 -460.112887 -460.103430 -460.102486 -460.147177  35.278 -1779.482492 -1790.434407 -1801.103315 -1651.232830
106672  gdb_106673              CCC12CC(C)C1(C)O2       2.67469    1.207640    1.007680   1.7532   86.28 -0.2354  0.0846  0.3201  1336.2394  0.203324 -388.279483 -388.269343 -388.268398 -388.314281  38.128 -2156.689447 -2170.768239 -2183.808504 -2002.528684
106673  gdb_106674              CCC12CC(O)C1(C)N2       2.68502    1.202590    1.019530   1.0126   83.20 -0.2167  0.0765  0.2932  1298.4819  0.192702 -404.315254 -404.305327 -404.304383 -404.349699  37.489 -2030.531900 -2043.855171 -2056.303067 -1882.527000
106674  gdb_106675              CCC12CC(O)C1(C)O2       2.75252    1.212290    1.016080   1.6571   79.34 -0.2402  0.0706  0.3108  1282.2207  0.179650 -424.202915 -424.192964 -424.192020 -424.237595  37.002 -1972.309105 -1984.728763 -1996.583663 -1831.189234
106675  gdb_106676              CCC12CC1(C)C(C)C2       2.52618    1.186600    1.013720   0.2688   93.63 -0.2344  0.0851  0.3195  1373.6775  0.227803 -352.348681 -352.338452 -352.337508 -352.383362  39.271 -2336.445048 -2352.245724 -2366.472608 -2169.095928
106676  gdb_106677              CCC12CC1(C)C(C)O2       2.44786    1.285780    1.070720   1.6054   86.50 -0.2225  0.0840  0.3066  1296.7043  0.203552 -388.272030 -388.261961 -388.261017 -388.306630  37.995 -2152.012623 -2166.135968 -2179.176860 -1997.727612
106677  gdb_106678              CCC12CC1(C)C(O)C2       2.57839    1.186160    1.015310   1.6643   86.36 -0.2403  0.0723  0.3126  1324.6245  0.204309 -388.273414 -388.263416 -388.262471 -388.307970  38.068 -2152.881095 -2167.048993 -2180.089258 -1998.568474
106678  gdb_106679              CCC12CC1(O)C(C)C2       2.59105    1.198400    1.035130   1.0619   86.43 -0.2373  0.0762  0.3135  1319.6426  0.204247 -388.272777 -388.262807 -388.261863 -388.307260  38.081 -2152.481372 -2166.666840 -2179.707732 -1998.122943
106679  gdb_106680              CCC12CC1(O)C(C)O2       2.51719    1.292670    1.084280   1.8751   79.47 -0.2242  0.0704  0.2946  1247.2756  0.179942 -424.194189 -424.184389 -424.183445 -424.228631  36.798 -1966.833462 -1979.347874 -1991.202774 -1825.564243
106680  gdb_106681              CCC12CC1(O)C(O)C2       2.68652    1.191580    1.034950   1.8191   79.24 -0.2214  0.0608  0.2822  1271.3520  0.181046 -424.197723 -424.188188 -424.187244 -424.231942  36.418 -1969.051078 -1981.731780 -1993.586680 -1827.641925
106681  gdb_106682              COC12CC1(C)C(C)C2       2.61414    1.251110    1.064660   0.7591   87.02 -0.2374  0.0930  0.3304  1291.3805  0.203793 -388.262601 -388.252573 -388.251629 -388.297151  37.752 -2146.095840 -2160.244913 -2173.285805 -1991.779454
106682  gdb_106683              COC12CC1(C)C(O)C2       2.66510    1.251680    1.067210   1.7232   79.72 -0.2448  0.0762  0.3210  1242.0548  0.180342 -424.187218 -424.177451 -424.176507 -424.221592  36.513 -1962.459096 -1974.994216 -1986.849116 -1821.147207
106683  gdb_106684              COC12CC1(C)N(C)C2       2.81789    1.245870    1.063220   0.5731   84.20 -0.1981  0.0904  0.2885  1266.3325  0.191968 -404.288374 -404.278483 -404.277539 -404.322778  36.943 -2013.664458 -2027.010320 -2039.458216 -1865.633830
106684  gdb_106685              COC12CC1(O)C(C)C2       2.69332    1.254030    1.072090   1.4364   79.69 -0.2292  0.0682  0.2973  1246.3817  0.180298 -424.185166 -424.175470 -424.174526 -424.219435  36.446 -1961.171448 -1973.751121 -1985.606021 -1819.793670
106685  gdb_106686              COC12CC1(O)C(O)C2       2.78134    1.255870    1.080880   2.1336   72.68 -0.2261  0.0629  0.2890  1193.4327  0.156993 -460.109145 -460.099844 -460.098899 -460.143133  34.888 -1777.134353 -1788.184159 -1798.852440 -1648.695184
106686  gdb_106687              OCC12CC1(O)C(O)C2       2.72715    1.188410    1.034070   0.4855   71.95 -0.2292  0.0577  0.2869  1216.4927  0.157846 -460.118668 -460.109430 -460.108486 -460.152625  35.011 -1783.110122 -1794.199461 -1804.868369 -1654.651499
106687  gdb_106688              CC12CC1(CO)C1CC21       2.40425    1.450160    1.166490   1.6219   82.44 -0.2484  0.0700  0.3184  1162.1338  0.182244 -387.044909 -387.035965 -387.035021 -387.078456  34.618 -2009.834771 -2022.886958 -2034.741858 -1868.259955
106688  gdb_106689              CC12CC1(CO)C1CN21       2.57286    1.499970    1.262680   1.4020   78.56 -0.2261  0.0645  0.2906  1090.8475  0.170552 -403.081760 -403.073031 -403.072087 -403.114903  33.766 -1884.354934 -1896.652855 -1907.914759 -1748.903979
106689  gdb_106690              CC12CC1(CO)C1NC21       2.43231    1.457810    1.178120   2.2702   79.13 -0.2315  0.0693  0.3008  1138.8129  0.170763 -403.082169 -403.073324 -403.072379 -403.115679  33.879 -1884.611585 -1896.836715 -1908.097992 -1749.390926
106690  gdb_106691              CC12CC1(CO)C1OC21       2.44885    1.459270    1.178230   1.4249   74.76 -0.2519  0.0637  0.3156  1121.9931  0.157899 -422.963762 -422.954975 -422.954031 -422.997289  33.228 -1822.581065 -1833.954038 -1844.622946 -1694.108638
106691  gdb_106692              CC12CC1(CO)N1CC21       2.46490    1.499370    1.194030   2.3713   78.85 -0.2356  0.0685  0.3042  1125.1996  0.170539 -403.082512 -403.073746 -403.072802 -403.115867  33.700 -1884.826820 -1897.101524 -1908.363428 -1749.508897
106692  gdb_106693              CC12NC1(CO)C1CC21       2.58368    1.540290    1.261680   2.9009   78.36 -0.2503  0.0870  0.3373  1084.0165  0.171570 -403.093666 -403.085277 -403.084333 -403.126211  33.154 -1891.826056 -1904.337330 -1915.599234 -1755.999850
106693  gdb_106694              CC12NC1(CO)C1NC21       2.49642    1.478430    1.175060   2.7831   75.19 -0.2381  0.0773  0.3154  1117.7437  0.159565 -419.126753 -419.118160 -419.117216 -419.160066  32.861 -1763.984275 -1775.478357 -1786.147265 -1635.017370
106694  gdb_106695              CC12NC1(CO)C1OC21       2.50756    1.480800    1.174510   2.2696   70.87 -0.2504  0.0626  0.3130  1101.2194  0.146706 -439.006959 -438.998433 -438.997489 -439.040242  32.230 -1701.083400 -1711.730973 -1721.806885 -1578.835234
106695  gdb_106696              CC12OC1(CO)C1CC21       2.49869    1.500180    1.166620   2.1914   74.77 -0.2486  0.0724  0.3210  1121.7134  0.157950 -422.971761 -422.963093 -422.962149 -423.005080  33.171 -1827.600510 -1839.048156 -1849.717064 -1698.997560
106696  gdb_106697              CC12OC1(CO)C1NC21       2.52011    1.505640    1.173570   1.9670   71.42 -0.2400  0.0678  0.3078  1100.8188  0.146446 -439.006542 -438.997994 -438.997049 -439.039769  32.419 -1700.821729 -1711.455496 -1721.530781 -1578.538423
106697  gdb_106698              CC12OC1(CO)C1OC21       2.53039    1.507890    1.172550   1.7230   67.30 -0.2521  0.0526  0.3047  1084.5972  0.133570 -458.885954 -458.877479 -458.876535 -458.919152  31.776 -1637.422612 -1647.213635 -1656.696551 -1521.858672
106698  gdb_106699              CCC12CC1(C)C1CC21       2.37299    1.454880    1.169630   0.0794   89.79 -0.2434  0.0908  0.3342  1211.8590  0.205514 -351.124857 -351.115682 -351.114737 -351.158449  35.943 -2196.336093 -2211.021059 -2224.061323 -2041.674578
106699  gdb_106700              CCC12CC1(C)C1CN21       2.42929    1.493790    1.192020   1.6170   86.20 -0.2247  0.0865  0.3113  1177.7793  0.193748 -367.162006 -367.152953 -367.152009 -367.195464  35.147 -2071.043254 -2084.915595 -2097.363491 -1922.675026
106700  gdb_106701              CCC12CC1(C)C1NC21       2.40212    1.462720    1.181780   1.2488   86.48 -0.2253  0.0929  0.3182  1188.2246  0.194057 -367.162274 -367.153203 -367.152259 -367.195828  35.184 -2071.211426 -2085.072472 -2097.520369 -1922.903439
106701  gdb_106702              CCC12CC1(C)C1OC21       2.41691    1.465490    1.182720   1.8105   82.06 -0.2472  0.0811  0.3283  1171.0125  0.181207 -387.044220 -387.035205 -387.034261 -387.077794  34.535 -2009.402417 -2022.410051 -2034.264951 -1867.844544
106702  gdb_106703              CCC12CC1(C)N1CC21       2.54836    1.413020    1.166240   1.6850   86.12 -0.2243  0.0843  0.3085  1195.2602  0.193718 -367.161842 -367.152794 -367.151850 -367.195357  35.145 -2070.940342 -2084.815821 -2097.263717 -1922.607882
106703  gdb_106704              CCC12CC1(O)C1CC21       2.41911    1.473750    1.185020   1.2223   82.54 -0.2421  0.0786  0.3207  1162.0600  0.181904 -387.047677 -387.038763 -387.037819 -387.081122  34.759 -2011.571716 -2024.642728 -2036.497628 -1869.932894
106704  gdb_106705              CCC12CC1(O)C1CN21       2.46879    1.511970    1.202610   1.4248   79.12 -0.2311  0.0713  0.3024  1129.2544  0.170232 -403.084421 -403.075674 -403.074730 -403.117603  33.905 -1886.024735 -1898.311361 -1909.573265 -1750.598253
106705  gdb_106706              CCC12CC1(O)C1NC21       2.46468    1.468530    1.186500   1.6780   79.03 -0.2253  0.0839  0.3093  1143.1894  0.170801 -403.086615 -403.077973 -403.077029 -403.119862  33.665 -1887.401490 -1899.754005 -1911.015909 -1752.015796
106706  gdb_106707              CCC12CC1(O)C1OC21       2.44743    1.490160    1.192860   2.9110   74.85 -0.2441  0.0651  0.3092  1123.6733  0.157536 -422.964270 -422.955537 -422.954592 -422.997651  33.332 -1822.899840 -1834.306698 -1844.974979 -1694.335796
106707  gdb_106708              CCC12NC1(C)C1CC21       2.42081    1.473070    1.164980   1.4058   85.89 -0.2450  0.0937  0.3386  1192.5928  0.194196 -367.169467 -367.160413 -367.159469 -367.203040  35.143 -2075.725098 -2089.596812 -2102.044708 -1927.429034
106708  gdb_106709              CCC12NC1(C)C1NC21       2.44649    1.480120    1.173990   2.0299   82.68 -0.2338  0.0880  0.3218  1170.5098  0.182573 -383.205537 -383.196568 -383.195624 -383.239111  34.442 -1949.755177 -1962.791049 -1974.645949 -1807.837114
106709  gdb_106710              CCC12NC1(C)C1OC21       2.45857    1.482910    1.174020   1.0829   78.29 -0.2453  0.0692  0.3145  1153.6780  0.169700 -403.086242 -403.077327 -403.076382 -403.119847  33.822 -1887.167429 -1899.348634 -1910.609910 -1752.006383
106710  gdb_106711              CCC12OC1(C)C1CC21       2.45360    1.496560    1.162710   1.7441   82.17 -0.2362  0.0865  0.3227  1175.4115  0.181138 -387.051308 -387.042307 -387.041362 -387.084806  34.680 -2013.850201 -2026.866620 -2038.720893 -1872.244638
106711  gdb_106712              CCC12OC1(C)C1NC21       2.47937    1.501950    1.170500   1.2022   78.82 -0.2340  0.0800  0.3140  1153.9447  0.169564 -403.086277 -403.077371 -403.076426 -403.119775  33.950 -1887.189392 -1899.376244 -1910.637521 -1751.961202
106712  gdb_106713              CCC12OC1(C)C1OC21       2.49055    1.504090    1.169660   0.5434   74.63 -0.2427  0.0622  0.3049  1137.5491  0.156664 -422.966179 -422.957332 -422.956388 -422.999686  33.325 -1824.097754 -1835.433077 -1846.101985 -1695.612777
106713  gdb_106714              COC12CC1(C)C1CC21       2.41157    1.568490    1.246150   0.9575   83.17 -0.2409  0.0949  0.3357  1129.6157  0.181596 -387.038361 -387.029405 -387.028461 -387.071780  34.348 -2005.725842 -2018.770499 -2030.625399 -1864.070705
106714  gdb_106715              COC12CC1(C)C1NC21       2.45837    1.566310    1.250640   2.3106   79.85 -0.2250  0.0889  0.3140  1109.9680  0.170027 -403.073211 -403.064360 -403.063416 -403.106607  33.603 -1878.990359 -1891.211725 -1902.473629 -1743.698164
106715  gdb_106716              COC12CC1(C)C1OC21       2.47432    1.568790    1.251820   2.5507   75.44 -0.2427  0.0736  0.3162  1092.6832  0.157205 -422.954825 -422.946041 -422.945097 -422.988233  32.934 -1816.973017 -1828.347873 -1839.016781 -1688.425916
106716  gdb_106717              COC12CC1(C)N1CC21       2.59501    1.515540    1.236690   1.4055   79.67 -0.2325  0.0827  0.3152  1115.0806  0.169662 -403.074740 -403.065867 -403.064923 -403.108181  33.612 -1879.949821 -1892.157381 -1903.419285 -1744.685863
106717  gdb_106718              COC12CC1(O)C1CC21       2.46775    1.573820    1.240720   1.6760   75.85 -0.2293  0.0732  0.3025  1089.4297  0.158070 -422.959981 -422.951350 -422.950406 -422.993163  33.060 -1820.208454 -1831.679318 -1842.348226 -1691.519535
106718  gdb_106719              COC12CC1(O)C1NC21       2.52727    1.571390    1.250540   2.5275   72.39 -0.2256  0.0840  0.3096  1067.6677  0.146643 -438.995533 -438.987079 -438.986135 -439.028618  32.171 -1693.913482 -1704.606236 -1714.682148 -1571.541070
106719  gdb_106720              COC12CC1(O)C1OC21       2.53420    1.576470    1.249540   2.0878   68.06 -0.2394  0.0660  0.3054  1051.4297  0.133729 -458.875904 -458.867509 -458.866565 -458.908989  31.556 -1631.116147 -1640.957370 -1650.440286 -1515.481298
106720  gdb_106721              OCC12CC1(O)C1CC21       2.46543    1.453550    1.166770   2.6923   75.31 -0.2330  0.0649  0.2979  1119.1156  0.158842 -422.968670 -422.960109 -422.959165 -423.001845  33.249 -1825.660879 -1837.175670 -1847.844578 -1696.967569
106721  gdb_106722              OCC12CC1(O)C1CN21       2.50409    1.514150    1.201390   2.2249   71.83 -0.2404  0.0657  0.3061  1078.5128  0.146930 -439.004781 -438.996291 -438.995347 -439.037922  32.501 -1699.716686 -1710.386849 -1720.462761 -1577.379413
106722  gdb_106723              OCC12CC1(O)C1NC21       2.50633    1.460770    1.182930   3.0679   71.86 -0.2340  0.0677  0.3017  1093.5766  0.147524 -439.006475 -438.998076 -438.997132 -439.039614  32.331 -1700.779686 -1711.506952 -1721.582864 -1578.441159
106723  gdb_106724              OCC12CC1(O)C1OC21       2.51455    1.464370    1.181060   1.5237   67.56 -0.2452  0.0596  0.3048  1077.7005  0.134564 -458.886799 -458.878451 -458.877507 -458.919969  31.726 -1637.952857 -1647.823574 -1657.306490 -1522.371347
106724  gdb_106725               CC12CC1(CO)CC=C2       2.44878    1.490010    1.109790   1.3975   83.90 -0.2229  0.0250  0.2478  1171.9505  0.182252 -387.087564 -387.078553 -387.077609 -387.120874  34.991 -2036.601167 -2049.611311 -2061.466211 -1894.877632
106725  gdb_106726               CC12CC1(CO)OC=N2       2.65448    1.500280    1.148350   0.4517   71.54 -0.2450  0.0126  0.2576  1098.6889  0.147156 -439.081641 -439.073084 -439.072140 -439.114887  32.257 -1747.947027 -1758.575147 -1768.651059 -1625.675644
106726  gdb_106727               CC12NC1(CO)CC=C2       2.50502    1.510860    1.114070   2.1133   79.52 -0.2293  0.0053  0.2346  1147.3315  0.171347 -403.136353 -403.127600 -403.126656 -403.169694  33.893 -1918.612533 -1930.895394 -1942.157298 -1783.285824
106727  gdb_106728               CC12OC1(CO)CC=C2       2.54311    1.536420    1.117910   1.9071   75.79 -0.2432  0.0025  0.2457  1128.5652  0.158138 -423.019223 -423.010470 -423.009526 -423.052588  33.502 -1857.383342 -1868.777650 -1879.446558 -1728.809258
106728  gdb_106729               CCC12CC1(C)C=CC2       2.41959    1.471900    1.100110   0.2122   90.70 -0.2207  0.0255  0.2462  1228.4184  0.205666 -351.167382 -351.158160 -351.157216 -351.200773  36.312 -2223.020914 -2237.676386 -2250.717278 -2068.233268
106729  gdb_106730               CCC12CC1(C)N=CO2       2.62637    1.497150    1.149110   1.6850   78.81 -0.2392  0.0202  0.2594  1149.1585  0.170440 -403.161642 -403.152805 -403.151861 -403.194957  33.675 -1934.481608 -1946.711758 -1957.973662 -1799.138584
106730  gdb_106731               CCC12CC1(O)C=CC2       2.47721    1.488670    1.118210   1.2254   83.24 -0.2245  0.0211  0.2456  1176.8434  0.181828 -387.090698 -387.081685 -387.080740 -387.124022  35.239 -2038.567781 -2051.576670 -2063.430942 -1896.853030
106731  gdb_106732               CCC12CC=CC1(C)N2       2.47130    1.497010    1.103740   1.6430   87.07 -0.2208  0.0207  0.2415  1204.8930  0.194157 -367.209485 -367.200379 -367.199435 -367.242850  35.577 -2100.836754 -2114.675837 -2127.123733 -1952.410167
106732  gdb_106733               CCC12CC=CC1(C)O2       2.51337    1.520080    1.108030   1.7061   83.13 -0.2386  0.0085  0.2471  1185.3616  0.181158 -387.097956 -387.088827 -387.087883 -387.131571  35.096 -2043.122241 -2056.058339 -2067.913239 -1901.590096
106733  gdb_106734               COC12CC1(C)C=CC2       2.46976    1.588750    1.172370   0.9911   83.98 -0.2253  0.0219  0.2471  1143.0425  0.181547 -387.081716 -387.072675 -387.071730 -387.115001  34.823 -2032.931495 -2045.922813 -2057.777086 -1891.192272
106734  gdb_106735               COC12CC1(O)C=CC2       2.55967    1.599470    1.198730   2.3308   76.18 -0.2257  0.0171  0.2428  1089.1778  0.157796 -423.003430 -422.994597 -422.993653 -423.036610  33.704 -1847.473092 -1858.817200 -1869.486108 -1718.782919
106735  gdb_106736               OCC12CC1(O)C=CC2       2.50958    1.506190    1.127610   0.7634   76.41 -0.2275  0.0201  0.2476  1120.6470  0.158430 -423.010965 -423.002150 -423.001206 -423.044339  33.910 -1852.201373 -1863.556775 -1874.225683 -1723.632936
106736  gdb_106737             CC12CC(=O)C1(CO)N2       2.05624    1.615890    1.071260   3.2576   73.55 -0.2360 -0.0173  0.2186  1159.5637  0.145832 -439.056679 -439.047474 -439.046530 -439.091452  33.682 -1732.283148 -1742.504642 -1752.580554 -1610.969970
106737  gdb_106738             CC12CC(=O)C1(CO)O2       2.30855    1.556530    1.078250   3.7387   69.55 -0.2460 -0.0324  0.2137  1134.8176  0.133110 -458.940270 -458.931226 -458.930282 -458.974361  32.946 -1671.506391 -1680.940361 -1690.423277 -1556.502817
106738  gdb_106739             CC12CC1(CO)C(=N)O2       2.41533    1.494410    1.109730   3.0729   74.20 -0.2561  0.0156  0.2717  1137.6688  0.146661 -439.060410 -439.051560 -439.050616 -439.094040  33.084 -1734.624384 -1745.068644 -1755.144556 -1612.593964
106739  gdb_106740             CC12CC1(CO)C(=O)C2       2.34076    1.481530    1.089980   3.6796   77.01 -0.2449 -0.0140  0.2309  1165.6637  0.158036 -423.021128 -423.012035 -423.011091 -423.055190  33.904 -1858.578747 -1869.759702 -1880.428610 -1730.442036
106740  gdb_106741             CC12CC1(CO)C(=O)N2       2.28765    1.530030    1.095450   3.9241   73.06 -0.2475  0.0053  0.2527  1143.0162  0.146840 -439.080209 -439.071247 -439.070302 -439.114125  33.309 -1747.048434 -1757.422413 -1767.497698 -1625.197482
106741  gdb_106742             CC12CC1(CO)C(=O)O2       2.29852    1.518780    1.098090   3.6019   68.90 -0.2696 -0.0001  0.2695  1130.5002  0.134354 -458.962500 -458.953644 -458.952699 -458.996590  32.317 -1685.455916 -1695.007858 -1704.490147 -1570.451714
106742  gdb_106743               CCC12CC1(C)CC2=O       2.16226    1.512630    1.074360   3.2745   84.32 -0.2340 -0.0023  0.2316  1226.6609  0.180942 -387.100612 -387.091085 -387.090141 -387.134981  35.661 -2044.788905 -2057.475254 -2069.330154 -1903.729902
106743  gdb_106744               CCC12CC1(C)NC2=O       2.17180    1.547210    1.083970   3.6858   80.26 -0.2375  0.0141  0.2515  1200.0485  0.169973 -403.159793 -403.150507 -403.149563 -403.193770  34.866 -1933.321344 -1945.269742 -1956.531646 -1798.393731
106744  gdb_106745               CCC12CC1(C)OC2=N       2.24274    1.515730    1.090110   2.8148   81.31 -0.2525  0.0255  0.2780  1201.6177  0.169542 -403.139291 -403.129976 -403.129032 -403.173360  34.868 -1920.456154 -1932.386355 -1943.648259 -1785.586272
106745  gdb_106746               CCC12CC1(C)OC2=O       2.24700    1.520590    1.094830   4.3316   75.99 -0.2641  0.0078  0.2719  1182.1210  0.157509 -423.042813 -423.033629 -423.032685 -423.076934  33.839 -1872.186279 -1883.310131 -1893.979039 -1744.086592
106746  gdb_106747               CCC12CC1(O)CC2=O       2.20759    1.507440    1.064970   3.8346   77.31 -0.2336 -0.0058  0.2278  1186.6063  0.156930 -423.020437 -423.010934 -423.009990 -423.055191  34.692 -1858.145138 -1869.068814 -1879.737722 -1730.442664
106747  gdb_106748               CCC12NC1(C)CC2=O       2.15906    1.555680    1.073010   2.3308   80.83 -0.2360 -0.0157  0.2203  1205.6714  0.169564 -403.143630 -403.134244 -403.133300 -403.177938  34.845 -1923.178916 -1935.064564 -1946.326468 -1788.459008
106748  gdb_106749               CCC12OC1(C)CC2=O       2.13907    1.602860    1.072130   3.0255   76.85 -0.2363 -0.0215  0.2148  1188.5720  0.156254 -423.022612 -423.013181 -423.012237 -423.057090  34.528 -1859.509970 -1870.478827 -1881.147735 -1731.634303
106749  gdb_106750               CNC12CC1(C)OC2=N       2.20229    1.597000    1.116900   3.4292   78.28 -0.2234  0.0261  0.2495  1163.2329  0.157819 -419.170310 -419.160991 -419.160046 -419.204725  34.513 -1791.316684 -1802.355195 -1813.023476 -1663.041295
106750  gdb_106751               CNC12CC1(C)OC2=O       2.11323    1.622780    1.110920   5.1479   72.82 -0.2305  0.0087  0.2392  1152.3963  0.145596 -439.074473 -439.065182 -439.064238 -439.109325  33.737 -1743.449043 -1753.616571 -1763.692483 -1622.185439
106751  gdb_106752               CNC12CC1(O)CC2=O       2.04266    1.675630    1.104980   4.3649   73.85 -0.2158 -0.0072  0.2086  1140.8124  0.145470 -439.053190 -439.043920 -439.042975 -439.087446  34.250 -1730.093769 -1740.274475 -1750.349759 -1608.456169
106752  gdb_106753               COC12CC1(C)CC2=O       2.12786    1.650480    1.125680   2.9706   77.75 -0.2298 -0.0083  0.2215  1153.4843  0.156888 -423.010952 -423.001651 -423.000707 -423.045085  34.145 -1852.193215 -1863.243648 -1873.912556 -1724.101058
106753  gdb_106754               COC12CC1(C)NC2=N       2.20304    1.633660    1.136550   2.0649   78.79 -0.2301  0.0193  0.2494  1147.3866  0.157666 -419.159464 -419.150158 -419.149214 -419.193410  34.576 -1784.510722 -1795.557390 -1806.226298 -1655.941030
106754  gdb_106755               COC12CC1(C)NC2=O       2.12807    1.691390    1.134290   3.4355   73.70 -0.2330  0.0071  0.2401  1128.5189  0.145841 -439.069003 -439.059883 -439.058939 -439.102902  33.394 -1740.016569 -1750.291401 -1760.367313 -1618.154948
106755  gdb_106756               COC12CC1(C)OC2=N       2.22106    1.645240    1.141530   2.3449   74.84 -0.2534  0.0193  0.2727  1129.3362  0.145392 -439.048159 -439.039040 -439.038096 -439.082059  33.404 -1726.936771 -1737.212231 -1747.288143 -1605.075778
106756  gdb_106757               COC12CC1(C)OC2=O       2.19893    1.656890    1.143540   4.0048   69.56 -0.2565  0.0012  0.2576  1112.1393  0.133360 -458.951135 -458.942155 -458.941211 -458.985031  32.380 -1678.324276 -1687.798407 -1697.281323 -1563.198338
106757  gdb_106758               COC12CC1(O)CC2=O       2.21546    1.621760    1.114830   3.5987   70.83 -0.2318 -0.0109  0.2209  1113.9128  0.133025 -458.929553 -458.920447 -458.919503 -458.963580  33.081 -1664.781377 -1674.176442 -1683.659358 -1549.737642
106758  gdb_106759               OCC12CC1(O)CC2=O       2.32231    1.513330    1.089600   3.8402   69.65 -0.2475 -0.0182  0.2292  1119.6483  0.134055 -458.941101 -458.932112 -458.931167 -458.975404  32.958 -1672.027851 -1681.496334 -1690.978623 -1557.157308
106759  gdb_106760              CC12CC(O)C1(CO)N2       2.03555    1.541890    1.088560   2.2518   75.85 -0.2240  0.0649  0.2889  1191.1621  0.169330 -440.235244 -440.225498 -440.224554 -440.270187  36.155 -1843.991672 -1855.650790 -1866.912694 -1709.414210
106760  gdb_106761              CC12CC(O)C1(CO)O2       2.33676    1.478440    1.105070   3.3441   71.68 -0.2467  0.0527  0.2994  1157.5462  0.156822 -460.121539 -460.112098 -460.111154 -460.155728  35.199 -1784.911700 -1795.873655 -1806.542563 -1656.598660
106761  gdb_106762              CC12CC1(CO)C(O)C2       2.24194    1.440130    1.104320   2.5873   78.71 -0.2442  0.0574  0.3017  1197.6906  0.181514 -424.194111 -424.184616 -424.183672 -424.228267  36.235 -1966.784516 -1979.490318 -1991.345218 -1825.335830
106762  gdb_106763                CC1CC2(C)CC12CO       2.00607    1.511990    1.037840   1.5361   86.20 -0.2412  0.0743  0.3155  1273.8706  0.204598 -388.270307 -388.260323 -388.259379 -388.304750  37.979 -2150.931425 -2165.108108 -2178.149000 -1996.547895
106763  gdb_106764                CC1CC2(C)NC12CO       2.15544    1.509930    1.059400   1.0266   82.74 -0.2145  0.0562  0.2707  1237.6708  0.193136 -404.312015 -404.302089 -404.301145 -404.346335  37.391 -2028.499399 -2041.823297 -2054.271193 -1880.416060
106764  gdb_106765                CC1CC2(C)OC12CO       2.06026    1.596040    1.063100   2.0345   78.90 -0.2481  0.0695  0.3177  1217.5040  0.180229 -424.201205 -424.191375 -424.190431 -424.235755  36.637 -1971.236065 -1983.731652 -1995.586552 -1830.034617
106765  gdb_106766                CC1CC2(O)CC12CO       1.85168    1.641430    1.157130   2.4180   78.61 -0.2463  0.0705  0.3168  1183.8291  0.181044 -424.194750 -424.185068 -424.184124 -424.229022  36.741 -1967.185494 -1979.773952 -1991.628852 -1825.809599
106766  gdb_106767                CC1OC2(C)CC12CO       2.07913    1.508380    1.051770   1.4372   79.11 -0.2300  0.0691  0.2991  1231.0911  0.180289 -424.192585 -424.182801 -424.181857 -424.226971  36.633 -1965.826937 -1978.351389 -1990.206289 -1824.522578
106767  gdb_106768                CCC12CC1(C)CC2C       1.91594    1.545570    1.090360   0.3060   93.40 -0.2342  0.0853  0.3194  1298.2290  0.228009 -352.346043 -352.335909 -352.334965 -352.380671  39.178 -2334.789679 -2350.649969 -2364.876853 -2167.407301
106768  gdb_106769                CCC12CC1(C)CC2O       2.03781    1.477150    1.082630   1.6234   86.26 -0.2400  0.0712  0.3112  1264.8039  0.204290 -388.273662 -388.263670 -388.262725 -388.308294  38.070 -2153.036717 -2167.208381 -2180.248645 -1998.771787
106769  gdb_106770                CCC12CC1(C)OC2C       2.10280    1.455470    1.094900   1.6777   86.14 -0.2223  0.0792  0.3015  1266.3115  0.203517 -388.271559 -388.261505 -388.260561 -388.306148  38.002 -2151.717066 -2165.849824 -2178.890716 -1997.425153
106770  gdb_106771                CCC12CC1(O)CC2C       1.99528    1.560740    1.113620   0.9938   86.11 -0.2376  0.0806  0.3182  1239.5910  0.204440 -388.270557 -388.260702 -388.259758 -388.304754  38.032 -2151.088302 -2165.345934 -2178.386826 -1996.550405
106771  gdb_106772                CCC12CC1(O)CC2O       2.04746    1.504690    1.088330   1.8589   79.02 -0.2447  0.0724  0.3170  1215.1784  0.180645 -424.196966 -424.187237 -424.186293 -424.231484  36.912 -1968.576054 -1981.135019 -1992.989919 -1827.354526
106772  gdb_106773                CCC12CC1(O)CN2C       2.00088    1.636310    1.126870   0.6759   83.29 -0.1967  0.0769  0.2736  1204.6594  0.192675 -404.296872 -404.287167 -404.286223 -404.330902  37.171 -2018.997030 -2032.459608 -2044.907504 -1870.731713
106773  gdb_106774                CCC12NC1(C)CC2O       2.05991    1.513360    1.089640   2.1318   82.99 -0.2379  0.0714  0.3092  1240.0619  0.192687 -404.319431 -404.309477 -404.308533 -404.354111  37.390 -2033.153005 -2046.459334 -2058.907230 -1885.295570
106774  gdb_106775                CCC12OC1(C)CC2C       2.01965    1.564760    1.090860   1.7426   86.00 -0.2347  0.0863  0.3211  1257.5050  0.203597 -388.278136 -388.268142 -388.267198 -388.312501  38.015 -2155.844193 -2170.014601 -2183.055493 -2001.411718
106775  gdb_106776                CCC12OC1(C)CC2O       2.03018    1.561190    1.088060   1.6633   79.24 -0.2402  0.0702  0.3103  1223.4176  0.179737 -424.202890 -424.192972 -424.192028 -424.237494  36.964 -1972.293417 -1984.733783 -1996.588683 -1831.125855
106776  gdb_106777                CN1CC2(O)CC12CO       2.38550    1.533580    1.140040   2.6514   75.64 -0.2075  0.0499  0.2574  1141.9894  0.169148 -440.222822 -440.213358 -440.212414 -440.256506  35.877 -1836.196756 -1848.032830 -1859.294734 -1700.829259
106777  gdb_106778                COC12CC1(C)CC2C       1.89578    1.682400    1.138600   1.0282   86.94 -0.2129  0.0830  0.2959  1228.3036  0.203726 -388.259536 -388.249469 -388.248525 -388.294410  37.754 -2144.172525 -2158.297125 -2171.338017 -1990.059452
106778  gdb_106779                COC12CC1(C)CC2O       2.08529    1.594780    1.163860   1.9931   79.49 -0.2400  0.0818  0.3218  1174.8597  0.180216 -424.188117 -424.178213 -424.177269 -424.222815  36.576 -1963.023227 -1975.472378 -1987.327278 -1821.914651
106779  gdb_106780                COC12CC1(C)OC2C       2.11149    1.574610    1.157470   1.8071   79.60 -0.2256  0.0832  0.3087  1187.5017  0.179461 -424.184067 -424.174183 -424.173239 -424.218522  36.502 -1960.481816 -1972.943517 -1984.798417 -1819.220755
106780  gdb_106781                COC12CC1(O)CC2C       1.95671    1.712520    1.170230   1.6507   79.61 -0.2160  0.0758  0.2919  1165.9727  0.180267 -424.182312 -424.172610 -424.171666 -424.216518  36.552 -1959.380537 -1971.956445 -1983.811345 -1817.963226
106781  gdb_106782                COC12CC1(O)CC2O       2.17401    1.566690    1.141860   2.6561   72.42 -0.2298  0.0717  0.3016  1138.8037  0.156050 -460.108146 -460.098206 -460.097262 -460.143170  35.743 -1776.507472 -1787.156300 -1797.825208 -1648.718402
106782  gdb_106783                OCC12CC1(O)CC2O       2.27625    1.459330    1.111100   2.7616   71.53 -0.2472  0.0578  0.3050  1146.5899  0.157950 -460.117118 -460.107921 -460.106977 -460.151000  35.036 -1782.137483 -1793.252550 -1803.921458 -1653.631797
106783  gdb_106784               CC12CC1(CO)C=CC2       2.46343    1.477970    1.105370   1.4679   84.03 -0.2223  0.0262  0.2485  1177.9447  0.182209 -387.087527 -387.078501 -387.077557 -387.120875  35.009 -2036.577949 -2049.578681 -2061.433581 -1894.878260
106784  gdb_106785               CC12CC1(CO)N=CO2       2.69621    1.485490    1.146910   2.1128   71.49 -0.2447  0.0102  0.2549  1098.5573  0.147433 -439.083241 -439.074776 -439.073831 -439.116343  32.028 -1748.951042 -1759.636892 -1769.712177 -1626.589297
106785  gdb_106786               CC12CC=CC1(CO)N2       2.66737    1.524520    1.153720   0.8717   79.67 -0.2218  0.0138  0.2356  1119.0184  0.171130 -403.130522 -403.121744 -403.120800 -403.163589  34.122 -1914.953528 -1927.220701 -1938.482605 -1779.454882
106786  gdb_106787               CC12CC=CC1(CO)O2       2.54479    1.531710    1.116160   2.1975   75.97 -0.2450  0.0028  0.2478  1132.5930  0.158084 -423.019455 -423.010687 -423.009743 -423.052801  33.533 -1857.528924 -1868.913820 -1879.582728 -1728.942917
106787  gdb_106788               CCC12CC1(C)CC=C2       2.43661    1.458120    1.095460   0.2505   90.98 -0.2207  0.0253  0.2460  1235.2691  0.205587 -351.167311 -351.158046 -351.157102 -351.200810  36.364 -2222.976360 -2237.604850 -2250.645742 -2068.256486
106788  gdb_106789               CCC12CC1(C)OC=N2       2.65590    1.475490    1.141550   1.5895   78.85 -0.2394  0.0197  0.2591  1153.6972  0.170437 -403.161753 -403.152921 -403.151977 -403.195036  33.671 -1934.551261 -1946.784549 -1958.046453 -1799.188157
106789  gdb_106790               CCC12CC1(O)CC=C2       2.49821    1.475870    1.115840   1.2488   83.80 -0.2241  0.0217  0.2458  1182.6259  0.181974 -387.091188 -387.082204 -387.081260 -387.124461  35.188 -2038.875260 -2051.902347 -2063.757247 -1897.128507
106790  gdb_106791               CCC12NC1(C)CC=C2       2.48487    1.485750    1.100120   1.3678   87.20 -0.2214  0.0118  0.2331  1210.8405  0.194305 -367.213868 -367.204735 -367.203791 -367.247346  35.558 -2103.587126 -2117.409266 -2129.857162 -1955.231448
106791  gdb_106792               CCC12OC1(C)CC=C2       2.51825    1.515480    1.108670   1.7012   83.41 -0.2387  0.0083  0.2470  1188.5628  0.181150 -387.098012 -387.088880 -387.087936 -387.131562  35.112 -2043.157381 -2056.091597 -2067.946497 -1901.584448
106792  gdb_106793               COC12CC1(C)CC=C2       2.48955    1.573200    1.167440   0.9280   84.09 -0.2248  0.0204  0.2452  1148.7660  0.181527 -387.081071 -387.072019 -387.071075 -387.114400  34.809 -2032.526751 -2045.511168 -2057.366068 -1890.815139
106793  gdb_106794               COC12CC1(O)CC=C2       2.58759    1.584360    1.196640   2.0254   76.58 -0.2306  0.0143  0.2449  1093.5583  0.157948 -423.003393 -422.994665 -422.993721 -423.036419  33.586 -1847.449874 -1858.859871 -1869.528779 -1718.663065
106794  gdb_106795               OCC12CC1(O)CC=C2       2.71518    1.559250    1.212470   2.3944   75.97 -0.2227  0.0156  0.2383  1068.2679  0.159348 -423.013651 -423.005366 -423.004422 -423.045973  33.174 -1853.886862 -1865.574844 -1876.243752 -1724.658286
106795  gdb_106796                CC12CC1(CO)CCC2       2.32429    1.445790    1.069330   1.3503   85.73 -0.2531  0.0762  0.3293  1234.8299  0.206384 -388.297230 -388.287902 -388.286958 -388.330824  36.407 -2167.825849 -2182.414179 -2195.455071 -2012.909565
106796  gdb_106797                CC12CC1(CO)CCO2       2.47217    1.421170    1.086120   0.9586   78.04 -0.2281  0.0752  0.3033  1187.2201  0.182415 -424.217521 -424.208480 -424.207536 -424.250908  34.894 -1981.474502 -1994.465193 -2006.320093 -1839.543261
106797  gdb_106798                CC12CC1(CO)COC2       2.38257    1.466430    1.088740   2.7673   78.72 -0.2469  0.0695  0.3164  1183.7668  0.182427 -424.216805 -424.207677 -424.206733 -424.250384  34.731 -1981.025205 -1993.961303 -2005.816203 -1839.214446
106798  gdb_106799                CC12CC1(CO)OCC2       2.37726    1.501910    1.108800   2.5317   78.05 -0.2320  0.0803  0.3123  1175.2690  0.182565 -424.217691 -424.208666 -424.207722 -424.251144  34.770 -1981.581178 -1994.581910 -2006.436810 -1839.691353
106799  gdb_106800                CC12CC1(CO)OCO2       2.54354    1.474850    1.125820   0.9444   70.95 -0.2318  0.0826  0.3145  1130.8936  0.158121 -460.138549 -460.129664 -460.128720 -460.172032  33.459 -1795.585628 -1806.896478 -1817.565386 -1666.829566
106800  gdb_106801                CC12CCCC1(CO)N2       2.37702    1.472920    1.075840   2.8009   82.50 -0.2247  0.0673  0.2920  1209.6956  0.194869 -404.342529 -404.333300 -404.332355 -404.376131  35.706 -2047.647208 -2061.408481 -2073.855749 -1899.113318
106801  gdb_106802                CC12CCCC1(CO)O2       2.41026    1.498360    1.086560   2.0741   77.89 -0.2545  0.0799  0.3345  1185.4841  0.182285 -424.233791 -424.224681 -424.223737 -424.267501  34.940 -1991.684073 -2004.631466 -2016.486366 -1849.955518
106802  gdb_106803                CC12COCC1(CO)N2       2.42890    1.488610    1.090250   4.2626   75.59 -0.2330  0.0598  0.2928  1163.0705  0.170736 -440.257663 -440.248597 -440.247653 -440.291304  34.065 -1858.059797 -1870.145620 -1881.407524 -1722.665317
106803  gdb_106804                CC12COCC1(CO)O2       2.46643    1.507930    1.094830   2.5368   71.11 -0.2541  0.0715  0.3256  1142.8438  0.158163 -460.147522 -460.138572 -460.137627 -460.181265  33.302 -1801.216266 -1812.486328 -1823.154608 -1672.623357
106804  gdb_106805                CCC12CC1(C)CCC2       2.30020    1.427150    1.060470   0.1552   92.60 -0.2462  0.0836  0.3298  1292.3799  0.229857 -352.376934 -352.367400 -352.366456 -352.410647  37.689 -2354.174060 -2370.410855 -2384.637739 -2186.217511
106805  gdb_106806                CCC12CC1(C)CCO2       2.35420    1.488740    1.103780   1.2953   85.54 -0.2210  0.0836  0.3046  1230.2335  0.205625 -388.296383 -388.287028 -388.286084 -388.330012  36.314 -2167.294349 -2181.865736 -2194.906628 -2012.400028
106806  gdb_106807                CCC12CC1(C)COC2       2.35851    1.446350    1.079090   1.6620   85.53 -0.2460  0.0813  0.3272  1241.3755  0.205899 -388.296822 -388.287485 -388.286541 -388.330480  36.035 -2167.569826 -2182.152507 -2195.193399 -2012.693702
106807  gdb_106808                CCC12CC1(C)OCC2       2.44919    1.414280    1.081490   1.3100   85.29 -0.2207  0.0830  0.3037  1242.5869  0.205625 -388.295806 -388.286461 -388.285516 -388.329429  36.306 -2166.932277 -2181.509938 -2194.550203 -2012.034190
106808  gdb_106809                CCC12CC1(C)OCO2       2.51555    1.468190    1.123820   1.0950   78.26 -0.2226  0.0841  0.3067  1183.9030  0.181249 -424.217946 -424.208741 -424.207797 -424.251580  34.966 -1981.741193 -1994.628973 -2006.483873 -1839.964947
106809  gdb_106810                CCC12CC1(O)CCC2       2.36371    1.440660    1.078880   1.2005   85.29 -0.2477  0.0793  0.3271  1239.6148  0.206093 -388.301597 -388.292305 -388.291361 -388.335122  36.613 -2170.566181 -2185.177101 -2198.217993 -2015.606599
106810  gdb_106811                CCC12CC1(O)CCO2       2.40446    1.504040    1.119960   2.1315   78.36 -0.2228  0.0746  0.2974  1179.5972  0.181820 -424.219407 -424.210284 -424.209340 -424.252904  35.239 -1982.657984 -1995.597219 -2007.452119 -1840.795769
106811  gdb_106812                CCC12CC1(O)COC2       2.42172    1.457350    1.096010   1.4850   78.27 -0.2500  0.0697  0.3197  1190.3282  0.182173 -424.219432 -424.210348 -424.209404 -424.252922  34.939 -1982.673671 -1995.637380 -2007.492280 -1840.807064
106812  gdb_106813                CCC12CCCC1(C)O2       2.38724    1.479440    1.075740   1.6916   85.30 -0.2456  0.0855  0.3310  1244.1097  0.205408 -388.312263 -388.302797 -388.301853 -388.346209  36.483 -2177.259192 -2191.760925 -2204.801817 -2022.563791
106813  gdb_106814                CCC12COCC1(C)N2       2.40389    1.469450    1.081320   3.0783   82.27 -0.2297  0.0692  0.2989  1219.4154  0.194263 -404.338727 -404.329440 -404.328496 -404.372469  35.370 -2045.261419 -2058.986296 -2071.434192 -1896.815380
106814  gdb_106815                CCC12COCC1(C)O2       2.44098    1.493590    1.087210   2.5038   78.42 -0.2480  0.0792  0.3273  1199.0377  0.181265 -424.226746 -424.217423 -424.216479 -424.260785  34.855 -1987.263272 -2000.077006 -2011.931906 -1845.741167
106815  gdb_106816                COC12CC1(C)CCC2       2.35532    1.534240    1.127390   0.9596   85.80 -0.2414  0.0875  0.3289  1205.6466  0.205724 -388.292144 -388.282795 -388.281850 -388.325706  36.226 -2164.634339 -2179.209490 -2192.249755 -2009.697974
106816  gdb_106817                COC12CC1(C)COC2       2.41345    1.552920    1.146360   1.3287   78.76 -0.2482  0.0855  0.3337  1156.3954  0.181820 -424.209693 -424.200526 -424.199581 -424.243268  34.560 -1976.562361 -1989.473986 -2001.328259 -1834.749092
106817  gdb_106818                COC12CC1(C)OCC2       2.49821    1.521700    1.149300   1.9647   78.60 -0.2235  0.0874  0.3109  1157.5446  0.181427 -424.209367 -424.200177 -424.199233 -424.242917  34.877 -1976.357793 -1989.254986 -2001.109886 -1834.528837
106818  gdb_106819                COC12CC1(O)CCC2       2.45487    1.539400    1.152480   2.2579   78.20 -0.2322  0.0828  0.3150  1150.7822  0.182115 -424.215425 -424.206383 -424.205439 -424.248735  35.010 -1980.159243 -1993.149307 -2005.004207 -1838.179684
106819  gdb_106820                COC12CC1(O)COC2       2.51942    1.555850    1.172320   2.5027   71.30 -0.2448  0.0679  0.3126  1102.0338  0.158174 -460.130786 -460.121941 -460.120997 -460.164082  33.353 -1790.714276 -1802.050226 -1812.719134 -1661.840870
106820  gdb_106821                OCC12CC1(O)CCC2       2.38983    1.458800    1.087560   0.8871   78.37 -0.2490  0.0750  0.3240  1182.3774  0.182676 -424.221882 -424.212783 -424.211839 -424.255360  35.317 -1984.211068 -1997.165364 -2009.020264 -1842.336931
106821  gdb_106822                OCC12CC1(O)CCO2       2.62188    1.561890    1.201380   1.6286   70.40 -0.2226  0.0496  0.2722  1074.7833  0.159202 -460.139939 -460.131469 -460.130525 -460.172562  33.289 -1796.457866 -1808.029132 -1818.698040 -1667.162146
106822  gdb_106823                OCC12CC1(O)COC2       2.44723    1.476770    1.105130   2.1087   71.43 -0.2512  0.0663  0.3174  1133.1023  0.158738 -460.139416 -460.130534 -460.129590 -460.172870  33.629 -1796.129678 -1807.442411 -1818.111319 -1667.355419
106823  gdb_106824                CCC12CC1(CC)CC2       2.82589    1.053040    0.899550   0.3164   93.83 -0.2349  0.0859  0.3208  1473.3187  0.228298 -352.345946 -352.335748 -352.334804 -352.381129  38.604 -2334.728811 -2350.548940 -2364.775824 -2167.694700
106824  gdb_106825                CCC12CC1(CC)OC2       3.14825    1.029970    0.909950   1.7113   86.60 -0.2237  0.0772  0.3009  1433.4510  0.204230 -388.263685 -388.253706 -388.252762 -388.298854  37.125 -2146.776060 -2160.955881 -2173.996773 -1992.848102
106825  gdb_106826                CCC12CC1(CC2)OC       2.79722    1.132780    0.949420   0.7548   87.06 -0.2385  0.0903  0.3288  1380.7683  0.204335 -388.259729 -388.249764 -388.248820 -388.294755  37.047 -2144.293634 -2158.482240 -2171.523132 -1990.275943
106826  gdb_106827                CCC12CC1(CO)CC2       2.85051    1.053690    0.899920   1.6624   86.38 -0.2420  0.0787  0.3207  1415.0655  0.205129 -388.267051 -388.257151 -388.256207 -388.302003  37.203 -2148.888255 -2163.117649 -2176.158541 -1994.824128
106827  gdb_106828                CCC12CC1(CO)CO2       3.18635    1.028700    0.909520   1.5800   79.30 -0.2314  0.0691  0.3005  1375.1365  0.181056 -424.184531 -424.174874 -424.173930 -424.219353  35.707 -1960.772980 -1973.377126 -1985.232026 -1819.742215
106828  gdb_106829                CCC12CC1(CO)OC2       2.23154    1.335290    0.991920   1.2854   78.72 -0.2296  0.0619  0.2916  1286.4305  0.181096 -424.182431 -424.172799 -424.171854 -424.217270  35.702 -1959.455211 -1972.075044 -1983.929317 -1818.435113
106829  gdb_106830                CCC12CC1(CO2)OC       3.10690    1.103670    0.958180   1.8019   80.00 -0.2276  0.0756  0.3032  1342.8635  0.180236 -424.175196 -424.165450 -424.164506 -424.210152  35.591 -1954.915183 -1967.463481 -1979.318381 -1813.968504
106830  gdb_106831                CCC12CCC1(CC)O2       2.79596    1.123470    0.928810   1.6999   86.53 -0.2368  0.0841  0.3208  1405.8899  0.203933 -388.276520 -388.266457 -388.265512 -388.311791  37.390 -2154.830138 -2168.957248 -2181.997513 -2000.966186
106831  gdb_106832                CCC12CCC1(CO)N2       2.11942    1.433650    1.000780   1.0031   82.71 -0.2150  0.0558  0.2708  1286.3221  0.193746 -404.308247 -404.298443 -404.297499 -404.342973  36.602 -2026.134945 -2039.535399 -2051.983295 -1878.306374
106832  gdb_106833                CCC12CCC1(CO)O2       2.78300    1.139460    0.935600   2.1616   79.05 -0.2491  0.0723  0.3214  1343.2131  0.180895 -424.196860 -424.187173 -424.186229 -424.231824  35.821 -1968.509538 -1981.094859 -1992.949759 -1827.567879
106833  gdb_106834                COC12CC1(CC2)OC       2.85475    1.198770    0.994680   1.7387   80.47 -0.2329  0.0977  0.3306  1298.3837  0.180284 -424.170544 -424.160814 -424.159870 -424.205416  35.497 -1951.996011 -1964.554349 -1976.409249 -1810.996622
106834  gdb_106835                COC12CC1(CO)CC2       2.33454    1.321420    1.110010   2.3194   79.37 -0.2449  0.0829  0.3278  1227.6968  0.181344 -424.182765 -424.173187 -424.172243 -424.217469  35.505 -1959.664799 -1972.318518 -1984.173418 -1818.559988
106835  gdb_106836                COC12CC1(CO)OC2       3.15308    1.101340    0.955390   2.5435   72.55 -0.2371  0.0577  0.2948  1289.3720  0.156993 -460.094799 -460.085325 -460.084381 -460.129776  34.156 -1768.132109 -1779.073356 -1789.742264 -1640.313546
106836  gdb_106837                OCC12CC1(CO)CC2       2.88690    1.051730    0.899600   1.4667   79.09 -0.2497  0.0717  0.3214  1358.0528  0.181934 -424.187784 -424.178185 -424.177241 -424.222475  35.802 -1962.814267 -1975.454808 -1987.309708 -1821.701298
106837  gdb_106838                OCC12CC1(CO)OC2       2.24391    1.342520    0.995660   1.9174   71.49 -0.2364  0.0554  0.2918  1229.7280  0.157862 -460.103225 -460.093876 -460.092932 -460.137798  34.342 -1773.419500 -1784.439186 -1795.108094 -1645.347423
106838  gdb_106839                OCC12CCC1(CO)N2       2.91942    1.083940    0.912970   0.7472   75.63 -0.2373  0.0571  0.2943  1323.4764  0.170477 -440.227944 -440.218504 -440.217560 -440.262410  35.062 -1839.410857 -1851.261992 -1862.523896 -1704.534072
106839  gdb_106840                OCC12CCC1(CO)O2       2.80263    1.145130    0.938100   0.7532   71.71 -0.2610  0.0625  0.3235  1285.4792  0.157749 -460.116745 -460.107393 -460.106449 -460.151521  34.314 -1781.903422 -1792.921225 -1803.590133 -1653.958729
106840  gdb_106841               CCC12CC1(CC2)C#C       2.47475    1.271460    1.004160   0.9259   91.33 -0.2250  0.0400  0.2650  1289.6839  0.181175 -349.906963 -349.897566 -349.896622 -349.941045  36.059 -2059.948267 -2072.716820 -2084.571720 -1918.965193
106841  gdb_106842               CCC12CC1(CC2)C#N       2.49302    1.275520    1.009510   4.4267   85.27 -0.2607  0.0196  0.2803  1261.4286  0.171218 -366.015081 -366.006105 -366.005160 -366.048909  33.759 -1979.189114 -1991.332668 -2002.593945 -1844.424026
106842  gdb_106843               CCC12CC1(CN2)C#N       2.63570    1.256150    1.019230   4.4564   81.99 -0.2448  0.0158  0.2606  1237.3002  0.159822 -382.052463 -382.043625 -382.042681 -382.086250  33.036 -1854.042484 -1865.383454 -1876.052362 -1725.629042
106843  gdb_106844               CCC12CC1(CO2)C#C       2.76839    1.223640    1.016510   0.9057   84.15 -0.2282  0.0320  0.2602  1250.4190  0.157052 -385.823801 -385.814647 -385.813703 -385.857748  34.560 -1871.430131 -1882.573436 -1893.242344 -1743.477281
106844  gdb_106845               CCC12CC1(CO2)C#N       2.77861    1.230230    1.022420   3.1242   78.41 -0.2573  0.0099  0.2672  1221.3905  0.146999 -401.930427 -401.921678 -401.920734 -401.964167  32.298 -1789.734734 -1800.243000 -1810.318912 -1668.029364
106845  gdb_106846               CCC12CC1(NC2)C#N       2.61881    1.247080    1.012330   4.1349   81.92 -0.2317  0.0056  0.2373  1244.0231  0.159682 -382.044502 -382.035620 -382.034675 -382.078340  33.136 -1849.046885 -1860.360245 -1871.028525 -1720.665446
106846  gdb_106847               CCC12CC1(OC2)C#C       2.65829    1.240120    1.011810   2.2252   84.06 -0.2255  0.0160  0.2416  1253.9730  0.156970 -385.818264 -385.809129 -385.808185 -385.852232  34.469 -1867.955614 -1879.110841 -1889.779749 -1740.015941
106847  gdb_106848               CCC12CC1(OC2)C#N       2.67275    1.245650    1.017560   4.9233   78.09 -0.2547 -0.0065  0.2482  1225.9884  0.146771 -401.922866 -401.914105 -401.913161 -401.956655  32.330 -1784.990139 -1795.490874 -1805.566786 -1663.315516
106848  gdb_106849               CCC12CCC1(N2)C#C       2.56048    1.276050    1.001210   1.7252   87.58 -0.2370  0.0332  0.2702  1271.6762  0.169698 -365.949101 -365.939855 -365.938911 -365.983204  35.173 -1937.786070 -1949.760197 -1961.022101 -1803.193547
106849  gdb_106850               CCC12CCC1(N2)C#N       2.57812    1.279600    1.005890   5.0073   81.66 -0.2718  0.0119  0.2838  1244.1103  0.159535 -382.055709 -382.046840 -382.045896 -382.089570  33.027 -1856.079378 -1867.400896 -1878.069804 -1727.712372
106850  gdb_106851               CCC12CCC1(O2)C#C       2.56484    1.312300    1.006920   1.8492   84.00 -0.2374  0.0219  0.2592  1248.0171  0.156770 -385.831133 -385.821955 -385.821011 -385.865091  34.657 -1876.031027 -1887.159271 -1897.828179 -1748.085079
106851  gdb_106852               CCC12CCC1(O2)C#N       2.57747    1.317440    1.011720   4.3577   78.19 -0.2695 -0.0003  0.2692  1220.7378  0.146448 -401.935612 -401.926768 -401.925823 -401.969512  32.581 -1792.988368 -1803.437021 -1813.512305 -1671.383399
106852  gdb_106853               CNC12CC1(NC2)C#N       2.59764    1.302650    1.039450   4.8159   79.42 -0.2269  0.0072  0.2341  1202.1426  0.148311 -398.081663 -398.072865 -398.071921 -398.115360  32.610 -1723.761575 -1734.238466 -1744.314378 -1601.669032
106853  gdb_106854               CNC12CC1(OC2)C#N       2.65073    1.301850    1.045540   5.4755   75.53 -0.2366 -0.0052  0.2314  1183.5108  0.135391 -417.959621 -417.950949 -417.950005 -417.993230  31.814 -1659.450061 -1669.117464 -1678.600380 -1544.039860
106854  gdb_106855               COC12CC1(CC2)C#C       2.52224    1.352350    1.055080   1.7296   84.77 -0.2288  0.0410  0.2698  1211.5919  0.157062 -385.818546 -385.809361 -385.808417 -385.852529  34.526 -1868.132571 -1879.256423 -1889.925331 -1740.202311
106855  gdb_106856               COC12CC1(CC2)C#N       2.06270    1.692180    1.125480   3.9149   78.73 -0.2385  0.0201  0.2586  1126.4998  0.147326 -401.926433 -401.917788 -401.916844 -401.959869  32.173 -1787.228463 -1797.801990 -1807.877902 -1665.332330
106856  gdb_106857               COC12CC1(NC2)C#C       2.15502    1.605120    1.113020   1.4949   81.22 -0.2004  0.0272  0.2276  1141.7979  0.145866 -401.848856 -401.839879 -401.838935 -401.882648  33.796 -1738.548197 -1748.913391 -1758.989303 -1616.875457
106857  gdb_106858               COC12CC1(NC2)C#N       2.16073    1.620370    1.120470   3.6598   75.46 -0.2237  0.0056  0.2293  1114.5958  0.135809 -417.954900 -417.946341 -417.945397 -417.988462  31.529 -1656.487591 -1666.225903 -1675.708819 -1541.047897
106858  gdb_106859               COC12CC1(OC2)C#C       2.67690    1.327170    1.063830   2.5541   77.73 -0.2277  0.0150  0.2427  1174.8283  0.132808 -421.728253 -421.719317 -421.718373 -421.762091  32.987 -1675.139668 -1684.642037 -1694.124953 -1560.233358
106859  gdb_106860               COC12CC1(OC2)C#N       2.19468    1.623770    1.130010   4.6597   71.60 -0.2417 -0.0072  0.2345  1094.1662  0.122834 -437.831850 -437.823400 -437.822455 -437.865367  30.764 -1591.543547 -1600.461705 -1609.350997 -1482.813180
106860  gdb_106861               OCC12CC1(CC2)C#C       2.48386    1.277580    1.006910   1.1429   83.84 -0.2321  0.0332  0.2653  1234.8695  0.157976 -385.827211 -385.818112 -385.817168 -385.861073  34.641 -1873.569937 -1884.747754 -1895.416662 -1745.563748
106861  gdb_106862               OCC12CC1(CC2)C#N       2.50926    1.278790    1.011900   3.8267   77.96 -0.2651  0.0131  0.2782  1207.4914  0.147938 -401.934488 -401.925787 -401.924843 -401.968146  32.386 -1792.283048 -1802.821434 -1812.897346 -1670.526222
106862  gdb_106863               OCC12CC1(CN2)C#N       2.00158    1.695570    1.116160   5.7295   74.34 -0.2489  0.0174  0.2663  1112.0652  0.136417 -417.970126 -417.961570 -417.960625 -418.003671  31.719 -1666.042043 -1675.782237 -1685.264526 -1550.591682
106863  gdb_106864               OCC12CC1(CO2)C#C       2.80978    1.221800    1.016370   1.3533   76.61 -0.2370  0.0236  0.2606  1198.4332  0.133801 -421.742833 -421.733955 -421.733011 -421.776830  33.096 -1684.288749 -1693.827514 -1703.310430 -1569.482213
106864  gdb_106865               OCC12CC1(CO2)C#N       2.07522    1.627500    1.107040   4.2224   70.62 -0.2613  0.0104  0.2717  1104.1517  0.123553 -437.847175 -437.838691 -437.837747 -437.880846  30.985 -1601.160122 -1610.056945 -1618.946865 -1492.526391
106865  gdb_106866               OCC12CC1(NC2)C#N       2.63978    1.248720    1.014330   3.0407   74.66 -0.2374 -0.0008  0.2365  1189.8333  0.136380 -417.963938 -417.955336 -417.954392 -417.997594  31.760 -1662.159017 -1671.870346 -1681.353262 -1546.778310
106866  gdb_106867               OCC12CC1(OC2)C#C       2.67450    1.243470    1.013860   1.6727   76.66 -0.2329  0.0097  0.2426  1199.0012  0.133738 -421.738239 -421.729401 -421.728457 -421.772000  33.051 -1681.405973 -1690.969838 -1700.452754 -1566.451344
106867  gdb_106868               OCC12CC1(OC2)C#N       2.69888    1.245620    1.019010   4.0593   70.87 -0.2611 -0.0127  0.2483  1172.1609  0.123471 -437.841940 -437.833461 -437.832517 -437.875534  30.953 -1597.875112 -1606.775073 -1615.664993 -1489.193064
106868  gdb_106869               OCC12CCC1(N2)C#C       2.50487    1.313540    1.011780   1.8022   79.92 -0.2430  0.0251  0.2682  1209.9599  0.146721 -401.869782 -401.860917 -401.859973 -401.903577  33.578 -1751.679451 -1762.114925 -1772.190838 -1630.008593
106869  gdb_106870               OCC12CCC1(N2)C#N       2.53971    1.308370    1.013770   4.1399   74.19 -0.2710  0.0042  0.2752  1185.2214  0.136481 -417.975455 -417.966939 -417.965995 -418.009093  31.483 -1669.386038 -1679.151333 -1688.634249 -1553.994036
106870  gdb_106871               OCC12CCC1(O2)C#C       2.56043    1.331030    1.013600   1.6931   76.48 -0.2473  0.0139  0.2612  1190.5959  0.133632 -421.750838 -421.742006 -421.741062 -421.784581  33.124 -1689.311959 -1698.879589 -1708.362505 -1574.346035
106871  gdb_106872               OCC12CCC1(O2)C#N       2.58399    1.329990    1.016390   3.1567   70.84 -0.2800 -0.0081  0.2719  1165.4478  0.123285 -437.854333 -437.845833 -437.844889 -437.887941  31.084 -1605.651831 -1614.538614 -1623.428534 -1496.978568
106872  gdb_106873               CCC12CC1(CC2)C=O       2.17137    1.464960    1.044100   2.8618   85.21 -0.2399 -0.0223  0.2176  1238.0209  0.181527 -387.087955 -387.078680 -387.077736 -387.122127  34.640 -2036.846523 -2049.691005 -2061.545905 -1895.663901
106873  gdb_106874               CCC12CC1(CO2)C=O       2.39945    1.387530    1.049020   1.5451   78.40 -0.2440 -0.0292  0.2148  1203.8936  0.157244 -423.004513 -422.995432 -422.994488 -423.038764  33.214 -1848.152684 -1859.341170 -1870.010078 -1720.134573
106874  gdb_106875               CCC12CC1(OC2)C=O       2.29764    1.417200    1.046140   2.7934   77.81 -0.2436 -0.0344  0.2092  1206.4379  0.157249 -423.000242 -422.991191 -422.990247 -423.034381  33.189 -1845.472594 -1856.679904 -1867.348812 -1717.384201
106875  gdb_106876               CCC12CCC1(N2)C=O       2.85071    1.155100    0.984340   3.3022   81.74 -0.2446 -0.0266  0.2179  1287.7661  0.170052 -403.130842 -403.121695 -403.120751 -403.165021  33.892 -1915.154330 -1927.189953 -1938.451857 -1780.353475
106876  gdb_106877               CCC12CCC1(O2)C=O       2.89338    1.174690    0.981160   3.0317   78.39 -0.2551 -0.0376  0.2175  1269.7881  0.156943 -423.010999 -423.001869 -423.000925 -423.045198  33.451 -1852.222708 -1863.380445 -1874.049353 -1724.171966
106877  gdb_106878               COC12CC1(CC2)C=O       1.92308    1.894960    1.148260   2.4438   79.49 -0.2231 -0.0219  0.2012  1117.4866  0.157791 -423.001117 -422.992234 -422.991290 -423.034602  33.089 -1846.021664 -1857.334396 -1868.003304 -1717.522881
106878  gdb_106879               COC12CC1(NC2)C=O       1.97294    1.855710    1.149610   2.0654   75.97 -0.2097 -0.0289  0.1809  1098.9214  0.146132 -439.031027 -439.022187 -439.021243 -439.064615  32.523 -1716.186287 -1726.636822 -1736.712734 -1594.129511
106879  gdb_106880               COC12CC1(OC2)C=O       2.00079    1.847260    1.156330   2.5449   71.79 -0.2291 -0.0346  0.1945  1080.2867  0.133453 -458.910983 -458.902319 -458.901375 -458.944459  31.629 -1653.128535 -1662.800959 -1672.283875 -1537.739042
106880  gdb_106881               OCC12CC1(CC2)C=O       2.19241    1.462870    1.044070   2.5931   77.75 -0.2484 -0.0300  0.2184  1187.2879  0.158304 -423.007775 -422.998778 -422.997834 -423.041717  33.278 -1850.199619 -1861.440815 -1872.109723 -1721.987607
106881  gdb_106882               OCC12CC1(CO2)C=O       2.42793    1.385430    1.047240   2.7807   70.94 -0.2525 -0.0364  0.2161  1154.4990  0.133974 -458.922721 -458.913918 -458.912973 -458.956967  31.781 -1660.494236 -1670.079435 -1679.561724 -1545.587925
106882  gdb_106883               OCC12CC1(OC2)C=O       2.32083    1.415530    1.046380   1.7892   70.45 -0.2490 -0.0420  0.2070  1154.4847  0.134005 -458.919845 -458.911083 -458.910138 -458.953714  31.819 -1658.689520 -1668.300447 -1677.782736 -1543.546638
106883  gdb_106884               OCC12CCC1(N2)C=O       2.84876    1.166890    0.986800   2.3888   74.31 -0.2521 -0.0338  0.2183  1229.9119  0.146920 -439.050968 -439.042143 -439.041199 -439.085014  32.388 -1728.699444 -1739.159391 -1749.235303 -1606.930067
106884  gdb_106885               OCC12CCC1(O2)C=O       2.90883    1.181230    0.984070   1.4623   71.02 -0.2627 -0.0448  0.2179  1213.1815  0.133720 -458.930150 -458.921342 -458.920398 -458.964162  31.975 -1665.156000 -1674.738062 -1684.220978 -1550.102852
106885  gdb_106886               CC1C(=O)C2CC12CO       2.72747    1.247190    1.039060   3.0209   76.31 -0.2386 -0.0126  0.2260  1204.0161  0.157964 -423.015850 -423.006706 -423.005761 -423.049841  33.950 -1855.266754 -1866.415706 -1877.083987 -1727.085491
106886  gdb_106887               CC1C(=O)C2NC12CO       2.84930    1.254350    1.044640   3.1762   72.87 -0.2382 -0.0213  0.2168  1178.9005  0.146277 -439.050277 -439.041249 -439.040305 -439.084179  33.263 -1728.265835 -1738.598398 -1748.674310 -1606.406097
106887  gdb_106888               CC1C(=O)C2OC12CO       2.96588    1.266630    1.047790   2.1184   68.92 -0.2440 -0.0316  0.2123  1156.3791  0.133633 -458.933666 -458.924745 -458.923801 -458.967592  32.466 -1667.362322 -1676.873475 -1686.356391 -1552.255208
106888  gdb_106889               CC1C(=O)N2CC12CO       2.77372    1.292010    1.063250   3.0289   71.97 -0.2501 -0.0158  0.2343  1172.4960  0.146754 -439.065987 -439.057199 -439.056254 -439.099469  32.703 -1738.124001 -1748.607167 -1758.682451 -1616.000710
106889  gdb_106890               CCC12CC1C(=O)C2C       2.69650    1.238520    1.033020   3.4531   83.53 -0.2329 -0.0060  0.2269  1260.0113  0.181222 -387.095178 -387.085749 -387.084805 -387.129390  35.350 -2041.379021 -2054.126866 -2065.981766 -1900.221499
106890  gdb_106891               CCC12CC1C(=O)C2O       2.84517    1.248410    1.051570   2.4137   76.74 -0.2301 -0.0150  0.2151  1206.9455  0.157653 -423.018692 -423.009461 -423.008517 -423.052823  34.108 -1857.050135 -1868.144494 -1878.813402 -1728.956722
106891  gdb_106892               CCC12CC1C(=O)N2C       2.83300    1.308120    1.056030   3.9189   80.21 -0.2318  0.0163  0.2480  1210.7821  0.169895 -403.151022 -403.141657 -403.140712 -403.185231  34.384 -1927.817462 -1939.716288 -1950.977564 -1793.035431
106892  gdb_106893               CCC12CN1C(=N)C2O       2.88252    1.277970    1.049610   4.6039   77.69 -0.2444  0.0011  0.2455  1204.6428  0.158295 -419.164223 -419.155036 -419.154092 -419.198336  34.048 -1787.497037 -1798.618379 -1809.287287 -1659.032140
106893  gdb_106894               CCC12CN1C(=O)C2C       2.32826    1.317100    1.200360   4.1090   78.89 -0.2408 -0.0073  0.2335  1191.5929  0.169700 -403.143140 -403.133847 -403.132903 -403.177320  34.457 -1922.871436 -1934.815442 -1946.077346 -1788.071208
106894  gdb_106895               CCC12CN1C(=O)C2O       2.89530    1.282430    1.062010   3.0760   72.37 -0.2388 -0.0175  0.2213  1178.0691  0.145961 -439.064871 -439.055717 -439.054773 -439.099029  33.299 -1737.423701 -1747.677198 -1757.753110 -1615.724606
106895  gdb_106896               CCC12NC1C(=O)C2C       2.82200    1.243410    1.038020   4.0149   80.00 -0.2304 -0.0146  0.2158  1235.0751  0.169500 -403.130521 -403.121171 -403.120227 -403.164714  34.707 -1914.952900 -1926.861138 -1938.123042 -1780.160829
106896  gdb_106897               CCC12NC1C(=O)C2O       2.95273    1.255520    1.058520   4.5899   72.72 -0.2275 -0.0266  0.2009  1181.1150  0.146445 -439.054361 -439.045449 -439.044505 -439.088204  33.049 -1730.828582 -1741.233936 -1751.309848 -1608.931821
106897  gdb_106898               CCC12OC1C(=O)C2C       2.91745    1.257290    1.041780   3.2625   76.08 -0.2376 -0.0257  0.2119  1212.1107  0.156791 -423.013631 -423.004374 -423.003430 -423.047829  33.967 -1853.874312 -1864.952355 -1875.621263 -1725.822942
106898  gdb_106899               CCC12OC1C(=O)C2O       3.04879    1.271530    1.059250   3.4038   68.99 -0.2344 -0.0384  0.1961  1160.0591  0.133550 -458.935619 -458.926727 -458.925782 -458.969571  32.438 -1668.587847 -1678.117198 -1687.599487 -1553.497048
106899  gdb_106900               CN1C(=O)C2CC12CO       3.00550    1.230760    1.034730   4.1262   73.00 -0.2358  0.0115  0.2473  1188.4649  0.146573 -439.069891 -439.060778 -439.059834 -439.103936  33.058 -1740.573797 -1750.853021 -1760.928933 -1618.803793
106900  gdb_106901               COC12CC1C(=O)C2C       2.80284    1.295710    1.068810   3.6344   76.57 -0.2367 -0.0110  0.2256  1188.5602  0.156997 -423.006147 -422.996889 -422.995945 -423.040316  33.901 -1849.178034 -1860.255451 -1870.924359 -1721.108467
106901  gdb_106902               COC12CC1C(=O)C2O       2.95138    1.306710    1.087540   2.3885   69.77 -0.2352 -0.0202  0.2150  1136.1752  0.133434 -458.929509 -458.920456 -458.919511 -458.963578  32.661 -1664.753767 -1674.182089 -1683.664378 -1549.736387
106902  gdb_106903               OCC12CC1C(=O)C2O       2.84810    1.248950    1.061220   1.9016   69.50 -0.2351 -0.0217  0.2133  1154.4213  0.134269 -458.938180 -458.929175 -458.928231 -458.972265  32.782 -1670.194897 -1679.653340 -1689.136256 -1555.187558
106903  gdb_106904               OCC12CN1C(=N)C2O       2.89717    1.295960    1.061920   3.5193   70.43 -0.2508 -0.0029  0.2479  1144.7779  0.135160 -455.084337 -455.075504 -455.074560 -455.118124  32.551 -1601.034620 -1610.600367 -1620.083283 -1485.480093
106904  gdb_106905               OCC12CN1C(=O)C2O       2.88981    1.287360    1.073090   2.3282   65.27 -0.2441 -0.0236  0.2205  1124.3636  0.122596 -474.983041 -474.974146 -474.973202 -475.017118  31.945 -1549.741407 -1558.379696 -1567.269616 -1441.106421
106905  gdb_106906               OCC12NC1C(=O)C2O       2.94695    1.251990    1.062650   4.1525   65.71 -0.2350 -0.0338  0.2012  1133.5183  0.122919 -474.972126 -474.963419 -474.962475 -475.005960  31.781 -1542.892146 -1551.648407 -1560.538327 -1434.104676
106906  gdb_106907               OCC12OC1C(=O)C2O       3.08523    1.276850    1.049800   1.6180   62.17 -0.2445 -0.0422  0.2023  1115.7722  0.109467 -494.850338 -494.841388 -494.840444 -494.884696  31.481 -1478.740019 -1486.455242 -1494.752166 -1377.018927
106907  gdb_106908              CCC12CC1C(=O)C=C2       3.99269    1.105880    0.991040   3.8474   81.99 -0.2354 -0.0492  0.1862  1245.3994  0.159563 -385.916911 -385.908587 -385.907643 -385.949886  32.007 -1929.857494 -1941.521631 -1952.190539 -1801.294705
106908  gdb_106909              CCC12CN1C(=O)C=C2       3.04141    1.297070    1.220420   4.4458   77.93 -0.2502 -0.0527  0.1975  1114.0142  0.147912 -401.965819 -401.957701 -401.956757 -401.998622  30.962 -1811.943533 -1822.847757 -1832.923669 -1689.650186
106909  gdb_106910              CCC12NC1C(=O)C=C2       4.14429    1.116130    0.994360   4.2484   78.18 -0.2317 -0.0564  0.1754  1223.2727  0.147875 -401.951415 -401.943166 -401.942221 -401.984382  31.358 -1802.904893 -1813.726913 -1823.802198 -1680.714458
106910  gdb_106911              CCC12OC1C(=O)C=C2       4.27458    1.128030    1.000540   3.7504   74.16 -0.2424 -0.0704  0.1719  1201.7588  0.135114 -421.832577 -421.824408 -421.823464 -421.865503  30.707 -1740.603917 -1750.587585 -1760.070501 -1625.125318
106911  gdb_106912              COC12CC1C(=O)C=C2       4.14449    1.164970    1.036660   4.1101   75.06 -0.2402 -0.0558  0.1844  1164.7285  0.135402 -421.826488 -421.818423 -421.817479 -421.859148  30.514 -1736.783015 -1746.831944 -1756.314860 -1621.137499
106912  gdb_106913              OCC12CC1C(=O)C=C2       4.05622    1.120070    1.001100   3.9845   75.02 -0.2374 -0.0491  0.1883  1182.0525  0.136219 -421.837483 -421.829421 -421.828477 -421.870213  30.628 -1743.682476 -1753.733288 -1763.216204 -1628.080886
106913  gdb_106914              OCC12CN1C(=O)C=C2       3.10031    1.310230    1.233900   3.4705   70.61 -0.2565 -0.0578  0.1987  1059.4858  0.124834 -437.887350 -437.879599 -437.878654 -437.919902  29.390 -1626.370296 -1635.727083 -1644.616375 -1517.034383
106914  gdb_106915              OCC12NC1C(=O)C=C2       4.19916    1.129130    1.004170   4.7974   71.36 -0.2343 -0.0566  0.1777  1161.5403  0.124439 -437.870997 -437.863006 -437.862062 -437.903735  29.989 -1616.108641 -1625.314826 -1634.204746 -1506.889445
106915  gdb_106916              OCC12OC1C(=O)C=C2       4.34510    1.135300    1.004240   2.2231   67.03 -0.2490 -0.0750  0.1739  1143.2102  0.112007 -457.753802 -457.746007 -457.745063 -457.786424  29.132 -1554.838663 -1563.279286 -1571.576210 -1452.284239
106916  gdb_106917               CCC12CC1C(=N)OC2       3.90941    1.100250    0.989700   3.4887   81.00 -0.2499  0.0284  0.2783  1266.2787  0.172042 -403.166407 -403.157880 -403.156935 -403.199633  32.628 -1937.471688 -1949.896366 -1961.157643 -1802.072816
106917  gdb_106918               CCC12CC1C(=O)CC2       3.62836    1.081290    0.975450   3.3827   82.96 -0.2318 -0.0061  0.2257  1295.6442  0.183019 -387.124566 -387.115842 -387.114898 -387.157955  33.734 -2059.820255 -2073.010494 -2084.865395 -1918.146293
106918  gdb_106919               CCC12CC1C(=O)CO2       3.81567    1.128850    1.011100   2.5371   76.31 -0.2353 -0.0196  0.2157  1229.7777  0.158356 -423.040200 -423.031588 -423.030644 -423.073638  32.496 -1870.546598 -1882.029385 -1892.698293 -1742.018322
106919  gdb_106920               CCC12CC1C(=O)NC2       3.89429    1.089930    0.975970   4.0469   79.27 -0.2346  0.0320  0.2666  1269.0981  0.172300 -403.191906 -403.183274 -403.182330 -403.225201  32.995 -1953.472540 -1965.831330 -1977.093234 -1818.116966
106920  gdb_106921               CCC12CC1C(=O)OC2       3.95100    1.098510    0.986610   4.8184   75.38 -0.2589  0.0124  0.2713  1245.4776  0.159951 -423.068349 -423.059986 -423.059041 -423.101475  31.633 -1888.210349 -1899.849386 -1910.517666 -1759.486290
106921  gdb_106922               CCC12CCC(=O)C1N2       3.77898    1.093160    0.978410   3.1114   79.71 -0.2398 -0.0206  0.2191  1271.0991  0.171629 -403.166482 -403.157841 -403.156897 -403.199941  32.912 -1937.518751 -1949.871893 -1961.133797 -1802.266089
106922  gdb_106923               CCC12CCC(=O)C1O2       3.90580    1.102690    0.986080   3.2963   75.63 -0.2384 -0.0267  0.2117  1249.6892  0.158680 -423.048465 -423.039883 -423.038938 -423.081946  32.332 -1875.732960 -1887.234573 -1897.902853 -1747.231667
106923  gdb_106924               CCC12CN1C(=N)OC2       3.97662    1.145750    1.020930   4.2732   77.15 -0.2538  0.0305  0.2843  1221.3778  0.160066 -419.205830 -419.197413 -419.196469 -419.239094  31.753 -1813.605804 -1825.210328 -1835.879236 -1684.608151
106924  gdb_106925               CCC12CN1C(=O)CC2       3.72594    1.128130    0.996410   4.1830   78.93 -0.2469 -0.0056  0.2413  1253.6728  0.171127 -403.169415 -403.160729 -403.159785 -403.203060  32.889 -1939.359235 -1951.684139 -1962.946043 -1804.223289
106925  gdb_106926               CCC12CN1C(=O)NC2       2.92962    1.255270    1.218560   4.8307   75.36 -0.2522  0.0361  0.2882  1140.4254  0.160485 -419.234428 -419.225904 -419.224960 -419.267775  32.126 -1831.551306 -1843.088687 -1853.757595 -1702.605737
106926  gdb_106927               CCC12CN1C(=O)OC2       2.97957    1.266130    1.226630   5.1305   71.42 -0.2716  0.0155  0.2871  1119.3810  0.148160 -439.109785 -439.101580 -439.100636 -439.142876  30.668 -1765.607641 -1776.456644 -1786.532556 -1643.238993
106927  gdb_106928               CCC12CNC(=O)C1N2       4.05741    1.099100    0.981390   4.0224   75.72 -0.2423  0.0153  0.2575  1244.6498  0.160924 -419.233389 -419.224860 -419.223915 -419.266727  32.183 -1830.899325 -1842.433567 -1853.101848 -1701.948108
106928  gdb_106929               CCC12CNC(=O)C1O2       4.19679    1.107090    0.982110   4.3952   72.05 -0.2400  0.0104  0.2505  1228.0833  0.147905 -439.113613 -439.105139 -439.104195 -439.146916  31.652 -1768.009745 -1778.689948 -1788.765860 -1645.774129
106929  gdb_106930               CCC12COC(=N)C1N2       4.08473    1.110240    0.995390   3.1714   77.65 -0.2563  0.0125  0.2688  1241.0981  0.160766 -419.208435 -419.200057 -419.199113 -419.241606  31.736 -1815.240465 -1826.869462 -1837.538370 -1686.184454
106930  gdb_106931               CCC12COC(=N)C1O2       4.21767    1.118340    0.997190   3.7069   73.92 -0.2615  0.0059  0.2674  1224.1999  0.147715 -439.088664 -439.080323 -439.079379 -439.121877  31.195 -1752.354023 -1763.117685 -1773.193597 -1630.061932
106931  gdb_106932               CCC12COC(=O)C1N2       4.12050    1.108130    0.992630   4.0712   72.03 -0.2659 -0.0051  0.2608  1220.7201  0.148594 -439.108896 -439.100664 -439.099720 -439.141995  30.780 -1765.049785 -1775.881845 -1785.957757 -1642.686158
106932  gdb_106933               CCC12COC(=O)C1O2       4.25614    1.115330    0.994590   4.8512   68.26 -0.2610 -0.0118  0.2492  1204.0950  0.135531 -458.987991 -458.979798 -458.978854 -459.021125  30.253 -1701.451748 -1711.419728 -1720.902644 -1585.847647
106933  gdb_106934               COC12CC1C(=N)OC2       4.05520    1.154000    1.033290   3.8036   74.27 -0.2540  0.0242  0.2782  1187.6985  0.147801 -439.076918 -439.068578 -439.067633 -439.110040  31.201 -1744.983302 -1755.747592 -1765.822876 -1622.634108
106934  gdb_106935               COC12CC1C(=O)CC2       3.74528    1.137420    1.020500   3.8967   76.20 -0.2356 -0.0103  0.2253  1214.8133  0.158802 -423.036948 -423.028412 -423.027468 -423.070225  32.286 -1868.505939 -1880.036417 -1890.705325 -1739.876634
106935  gdb_106936               COC12CC1C(=O)NC2       4.02759    1.144980    1.020460   4.4607   72.58 -0.2384  0.0274  0.2659  1189.2128  0.148076 -439.103193 -439.094752 -439.093808 -439.136382  31.552 -1761.471101 -1772.172012 -1782.247924 -1639.163950
106936  gdb_106937               COC12CC1C(=O)OC2       4.09534    1.151950    1.030070   4.9865   68.71 -0.2625  0.0076  0.2701  1167.3176  0.135701 -458.978652 -458.970473 -458.969529 -459.011673  30.210 -1695.591441 -1705.568207 -1715.051123 -1579.916432
106937  gdb_106938               OCC12CC1C(=N)OC2       3.96859    1.112170    0.998870   3.6690   74.04 -0.2516  0.0256  0.2772  1203.9833  0.148641 -439.086507 -439.078211 -439.077267 -439.119596  31.284 -1751.000486 -1761.792386 -1771.868298 -1628.630584
106938  gdb_106939               OCC12CC1C(=O)CC2       3.68971    1.090900    0.982980   3.3164   75.93 -0.2341 -0.0084  0.2257  1234.0862  0.159490 -423.044679 -423.036136 -423.035192 -423.078020  32.466 -1873.357211 -1884.883296 -1895.552204 -1744.768067
106939  gdb_106940               OCC12CC1C(=O)CN2       3.65201    1.127660    1.007070   1.9129   72.40 -0.2392 -0.0197  0.2195  1195.8815  0.148344 -439.082420 -439.074058 -439.073113 -439.115767  31.639 -1748.435857 -1759.186341 -1769.261626 -1626.227852
106940  gdb_106941               OCC12CC1C(=O)CO2       3.85890    1.136920    1.014930   0.8736   68.92 -0.2448 -0.0270  0.2178  1171.1474  0.135254 -458.960574 -458.952312 -458.951368 -458.993789  30.939 -1684.247334 -1694.172016 -1703.654932 -1568.694061
106941  gdb_106942               OCC12CC1C(=O)NC2       3.96259    1.100450    0.983610   4.0750   72.44 -0.2364  0.0301  0.2665  1207.4415  0.148900 -439.112277 -439.103868 -439.102924 -439.145455  31.659 -1767.171393 -1777.892384 -1787.968296 -1644.857339
106942  gdb_106943               OCC12CC1C(=O)OC2       4.01499    1.110460    0.995620   5.1068   68.52 -0.2616  0.0102  0.2718  1183.2139  0.136531 -458.988309 -458.980174 -458.979230 -459.021301  30.292 -1701.651296 -1711.655672 -1721.138588 -1585.958089
106943  gdb_106944               OCC12CCC(=O)C1N2       3.86953    1.095920    0.980800   1.8039   72.21 -0.2462 -0.0268  0.2194  1212.5530  0.148585 -439.088135 -439.079850 -439.078906 -439.121401  31.334 -1752.022071 -1762.820873 -1772.896785 -1629.763237
106944  gdb_106945               OCC12CCC(=O)C1O2       3.98064    1.106720    0.989210   1.7245   68.30 -0.2451 -0.0325  0.2126  1191.4698  0.135479 -458.969218 -458.960969 -458.960025 -459.002473  30.831 -1689.671521 -1699.604361 -1709.087277 -1574.143350
106945  gdb_106946               OCC12CN1C(=N)OC2       3.99928    1.153090    1.026530   3.5294   69.85 -0.2589  0.0255  0.2843  1162.7149  0.136865 -455.125574 -455.117462 -455.116517 -455.158600  30.330 -1626.911209 -1636.929390 -1646.411679 -1510.879147
106946  gdb_106947               OCC12CN1C(=O)CC2       3.75600    1.132470    0.999760   3.4465   71.63 -0.2525 -0.0111  0.2414  1196.1559  0.147775 -439.089501 -439.081053 -439.080109 -439.123105  31.542 -1752.879248 -1763.575766 -1773.651678 -1630.832513
106947  gdb_106948               OCC12CN1C(=O)NC2       2.97852    1.284920    1.239130   3.8736   68.18 -0.2573  0.0301  0.2873  1078.2421  0.137564 -455.158101 -455.150039 -455.149095 -455.190962  30.422 -1647.322194 -1657.371751 -1666.854667 -1531.186593
106948  gdb_106949               OCC12CN1C(=O)OC2       3.04128    1.295570    1.240690   4.3057   64.29 -0.2783  0.0100  0.2883  1059.1500  0.125210 -475.032610 -475.024838 -475.023894 -475.065259  29.010 -1580.846401 -1590.189382 -1599.079302 -1471.315332
106949  gdb_106950               OCC12CNC(=O)C1N2       4.15822    1.101150    0.983420   2.5765   68.37 -0.2483  0.0096  0.2578  1186.7599  0.137889 -455.155303 -455.147129 -455.146185 -455.188443  30.596 -1645.566424 -1655.545700 -1665.028616 -1529.605898
106950  gdb_106951               OCC12CNC(=O)C1O2       4.27522    1.111000    0.984610   2.8115   64.85 -0.2465  0.0047  0.2512  1170.4463  0.124775 -475.034458 -475.026338 -475.025393 -475.067523  30.112 -1582.006037 -1591.130646 -1600.019938 -1472.736013
106951  gdb_106952               OCC12COC(=N)C1N2       4.18770    1.112170    0.997790   1.6186   70.17 -0.2618  0.0066  0.2684  1183.2584  0.137695 -455.129952 -455.121917 -455.120973 -455.162946  30.173 -1629.658443 -1639.724943 -1649.207859 -1513.606301
106952  gdb_106953               OCC12COC(=N)C1O2       4.29616    1.122790    1.000120   2.1275   66.58 -0.2674  0.0001  0.2676  1166.4476  0.124566 -475.009112 -475.001120 -475.000176 -475.042089  29.665 -1566.101194 -1575.306124 -1584.196044 -1456.775949
106953  gdb_106954               OCC12COC(=O)C1N2       4.22013    1.109810    0.994560   2.8096   64.70 -0.2723 -0.0109  0.2614  1163.4280  0.125496 -475.030037 -475.022141 -475.021197 -475.062968  29.236 -1579.231820 -1588.496990 -1597.386910 -1469.877709
106954  gdb_106955               OCC12COC(=O)C1O2       4.33366    1.119530    0.997010   3.5913   61.09 -0.2682 -0.0175  0.2508  1146.8246  0.112363 -494.908108 -494.900262 -494.899318 -494.941001  28.734 -1514.991214 -1523.399207 -1531.696131 -1412.350822
106955  gdb_106956              CC1(C)CC2(CO)CC12       3.22612    1.047380    0.967900   1.4679   86.45 -0.2489  0.0727  0.3215  1358.8626  0.204221 -388.265398 -388.255546 -388.254602 -388.299621  38.019 -2147.850983 -2162.110497 -2175.151389 -1993.329402
106956  gdb_106957              CC1(C)CC2(CO)CN12       3.29067    1.081820    0.994040   1.6476   82.30 -0.2327  0.0664  0.2991  1312.6658  0.192690 -404.308378 -404.298704 -404.297760 -404.342486  37.203 -2026.217148 -2039.699179 -2052.147075 -1878.000778
106957  gdb_106958              CC1(C)CC2(CO)NC12       3.36916    1.047680    0.973010   2.8770   83.31 -0.2239  0.0641  0.2880  1337.6353  0.192689 -404.305664 -404.295926 -404.294982 -404.339805  37.316 -2024.514089 -2037.955959 -2050.403855 -1876.318426
106958  gdb_106959              CC1(C)CC2(CO)OC12       3.46336    1.049460    0.980570   1.8582   78.63 -0.2546  0.0720  0.3266  1316.3337  0.180319 -424.194238 -424.184683 -424.183739 -424.228346  36.427 -1966.864210 -1979.532361 -1991.387261 -1825.385403
106959  gdb_106960              CC1(C)OC2(CO)CC12       3.37885    1.121790    1.010890   1.1237   78.62 -0.2314  0.0699  0.3014  1274.7686  0.179930 -424.191268 -424.181622 -424.180678 -424.225401  36.809 -1965.000508 -1977.611556 -1989.466456 -1823.537389
106960  gdb_106961              CC1(O)CC2(CO)CC12       3.35904    1.034720    0.962950   2.2549   78.96 -0.2434  0.0690  0.3124  1320.1203  0.180545 -424.193266 -424.183643 -424.182699 -424.227374  36.954 -1966.254271 -1978.879752 -1990.734652 -1824.775464
106961  gdb_106962              CC1(O)CC2(CO)NC12       3.49522    1.067940    0.992980   0.9933   75.44 -0.2226  0.0555  0.2781  1274.7483  0.169101 -440.234604 -440.224978 -440.224034 -440.268783  36.335 -1843.590067 -1855.324485 -1866.586389 -1708.533187
106962  gdb_106963              CC1(O)CC2(CO)OC12       3.59283    1.046670    0.985390   1.6532   71.59 -0.2588  0.0677  0.3265  1270.1923  0.156451 -460.120247 -460.110885 -460.109941 -460.154199  35.416 -1784.100958 -1795.112486 -1805.781394 -1655.639198
106963  gdb_106964              CCC12CC(C)(C)C1O2       3.36506    1.051530    0.985780   1.7326   85.98 -0.2425  0.0864  0.3288  1371.1194  0.203410 -388.273798 -388.263894 -388.262950 -388.308126  37.971 -2153.122058 -2167.348943 -2180.389835 -1998.666366
106964  gdb_106965              CCC12CC(C)(O)C1N2       3.38937    1.049890    0.982860   2.6559   82.43 -0.2413  0.0692  0.3106  1342.2362  0.192818 -404.320321 -404.310627 -404.309683 -404.354484  37.267 -2033.711488 -2047.180969 -2059.628865 -1885.529631
106965  gdb_106966              CCC12CC(C)(O)C1O2       3.49041    1.051760    0.986760   3.0256   78.93 -0.2420  0.0718  0.3139  1324.9320  0.179540 -424.197713 -424.187993 -424.187049 -424.231948  36.913 -1969.044803 -1981.609416 -1993.464316 -1827.645690
106966  gdb_106967              CCC12CC1C(C)(C)C2       3.14365    1.047580    0.969670   0.2575   93.29 -0.2413  0.0859  0.3272  1414.8770  0.227593 -352.346028 -352.335954 -352.335010 -352.380374  39.356 -2334.780266 -2350.678207 -2364.905091 -2167.220931
106967  gdb_106968              CCC12CC1C(C)(C)O2       3.01979    1.152360    1.055680   1.4048   86.18 -0.2260  0.0852  0.3112  1312.2629  0.203303 -388.272616 -388.262708 -388.261764 -388.306857  38.139 -2152.380343 -2166.604717 -2179.645609 -1997.870057
106968  gdb_106969              CCC12CC1C(C)(O)C2       3.26113    1.049120    0.972050   1.4251   86.19 -0.2434  0.0758  0.3191  1366.4186  0.204114 -388.275232 -388.265446 -388.264502 -388.309332  38.125 -2154.021906 -2168.322837 -2181.363729 -1999.423142
106969  gdb_106970              COC12CC1C(C)(C)C2       3.28782    1.098360    1.008960   0.8748   86.50 -0.2390  0.0895  0.3285  1331.6201  0.203576 -388.259129 -388.249287 -388.248342 -388.293281  37.845 -2143.917129 -2158.182919 -2171.223183 -1989.350995
106970  gdb_106971              COC12CC1C(C)(O)C2       3.41269    1.100920    1.012640   1.4902   79.40 -0.2388  0.0744  0.3132  1282.9737  0.180044 -424.187923 -424.178355 -424.177411 -424.221884  36.628 -1962.901490 -1975.561484 -1987.416384 -1821.330440
106971  gdb_106972               CC1=CCC2(CO)CC12       3.86775    1.047620    0.936200   1.7043   84.51 -0.2210  0.0262  0.2472  1326.6875  0.182694 -387.093549 -387.084584 -387.083640 -387.126969  34.637 -2040.356809 -2053.395818 -2065.250718 -1898.702299
106972  gdb_106973               CC1=CCC2(CO)NC12       4.00323    1.055680    0.940260   1.5523   81.08 -0.2275  0.0197  0.2472  1305.0946  0.171089 -403.132942 -403.124072 -403.123128 -403.166317  33.920 -1916.472099 -1928.681542 -1939.943446 -1781.166726
106973  gdb_106974               CC1=CCC2(CO)OC12       4.15104    1.064280    0.946260   1.9314   76.92 -0.2365  0.0073  0.2438  1284.2665  0.158399 -423.019053 -423.010258 -423.009314 -423.052631  33.174 -1857.276665 -1868.644618 -1879.313526 -1728.836241
106974  gdb_106975               CCC12CC1C(C)=CC2       3.81355    1.046220    0.934780   0.2257   91.83 -0.2152  0.0317  0.2469  1385.1842  0.205803 -351.171495 -351.162209 -351.161265 -351.205179  36.105 -2225.601858 -2240.217170 -2253.258062 -2070.998073
106975  gdb_106976               CCC12CC=C(C)C1N2       3.96310    1.053710    0.939630   1.4775   87.99 -0.2187  0.0174  0.2361  1361.1848  0.194581 -367.215403 -367.206245 -367.205300 -367.249053  35.259 -2104.550352 -2118.356805 -2130.804073 -1956.302606
106976  gdb_106977               CCC12CC=C(C)C1O2       4.07216    1.060820    0.943730   1.6826   84.27 -0.2313  0.0132  0.2445  1343.4045  0.181522 -387.097602 -387.088472 -387.087528 -387.131298  34.729 -2042.900103 -2055.835573 -2067.690473 -1901.418786
106977  gdb_106978               CCC12CN=C(N)C1O2       4.22637    1.089080    0.969950   1.9039   76.87 -0.2286  0.0178  0.2464  1266.1842  0.159905 -419.211282 -419.202651 -419.201707 -419.244449  33.138 -1817.026983 -1828.497220 -1839.166128 -1687.968462
106978  gdb_106979               COC12CC1C(C)=CC2       3.91489    1.101510    0.977910   0.9222   85.06 -0.2200  0.0275  0.2475  1301.3498  0.181666 -387.084478 -387.075420 -387.074476 -387.117914  34.644 -2034.664675 -2047.645326 -2059.500226 -1893.020205
106979  gdb_106980               NC1=NCC2(CO)OC12       4.31330    1.091130    0.971520   2.8773   69.60 -0.2331  0.0118  0.2449  1208.8338  0.136719 -455.131917 -455.123611 -455.122667 -455.164923  31.631 -1630.891498 -1640.787943 -1650.270859 -1514.846887
106980  gdb_106981               CC1C2CC2(CO)C1=O       2.80378    1.340260    1.051570   3.1995   76.35 -0.2417 -0.0155  0.2263  1189.9035  0.158313 -423.017573 -423.008532 -423.007588 -423.051427  33.634 -1856.347952 -1867.561538 -1878.230446 -1728.080720
106981  gdb_106982               CC1C2NC2(CO)C1=O       2.97587    1.253200    0.983190   3.6298   72.85 -0.2332 -0.0175  0.2157  1218.6285  0.146523 -439.051743 -439.042695 -439.041751 -439.085620  33.180 -1729.185763 -1739.505776 -1749.581688 -1607.310338
106982  gdb_106983               CC1C2OC2(CO)C1=O       2.92785    1.335260    1.048130   1.9605   68.90 -0.2435 -0.0337  0.2097  1159.7261  0.133642 -458.933884 -458.924918 -458.923973 -458.967911  32.421 -1667.499118 -1676.982034 -1686.464323 -1552.455383
106983  gdb_106984               CC1N2CC2(CO)C1=O       2.65968    1.351700    1.123140   3.2348   72.74 -0.2432 -0.0246  0.2186  1152.0290  0.146299 -439.054198 -439.045203 -439.044259 -439.088152  32.965 -1730.726298 -1741.079569 -1751.155481 -1608.899191
106984  gdb_106985               CCC12CC1C(C)C2=O       2.91381    1.248740    1.004740   2.9341   83.66 -0.2315 -0.0066  0.2250  1278.3435  0.181289 -387.096018 -387.086506 -387.085562 -387.130422  35.336 -2041.906128 -2054.601890 -2066.456790 -1900.869088
106985  gdb_106986               CCC12CC1C(O)C2=O       2.94530    1.267380    1.016450   1.9747   76.39 -0.2279 -0.0152  0.2127  1218.9429  0.157757 -423.018878 -423.009607 -423.008663 -423.053151  34.069 -1857.166851 -1868.236110 -1878.905018 -1729.162545
106986  gdb_106987               CCC12CC1N(C)C2=O       3.03061    1.271050    1.015500   3.3602   80.69 -0.2303  0.0162  0.2465  1247.7261  0.170035 -403.150254 -403.140837 -403.139892 -403.184642  34.305 -1927.335535 -1939.201730 -1950.463007 -1792.665829
106987  gdb_106988               CCC12CN1C(C)C2=O       2.96468    1.273700    1.015700   1.8356   80.27 -0.2362 -0.0195  0.2167  1249.3853  0.169503 -403.134332 -403.124946 -403.124001 -403.168636  34.534 -1917.344337 -1929.229985 -1940.491261 -1782.621920
106988  gdb_106989               CCC12NC1C(C)C2=O       2.92808    1.266550    1.020670   3.4720   80.13 -0.2293 -0.0135  0.2158  1251.0130  0.169581 -403.131661 -403.122247 -403.121303 -403.165989  34.688 -1915.668260 -1927.536338 -1938.798242 -1780.960903
106989  gdb_106990               CCC12NC1C(O)C2=O       2.95486    1.283330    1.032010   4.3570   72.46 -0.2263 -0.0253  0.2010  1192.3549  0.146514 -439.054720 -439.045776 -439.044832 -439.088682  33.023 -1731.053858 -1741.439131 -1751.515043 -1609.231770
106990  gdb_106991               CCC12OC1C(C)C2=O       2.95662    1.277920    1.033470   2.6083   76.29 -0.2360 -0.0243  0.2117  1228.7198  0.156840 -423.015273 -423.005944 -423.005000 -423.049625  33.955 -1854.904681 -1865.937545 -1876.606453 -1726.949949
106991  gdb_106992               CCC12OC1C(O)C2=O       3.05764    1.273840    1.027730   2.4201   69.06 -0.2369 -0.0343  0.2026  1182.9599  0.132907 -458.932576 -458.923316 -458.922372 -458.967097  32.856 -1666.678337 -1675.976765 -1685.459681 -1551.944591
106992  gdb_106993               CN1C2CC2(CO)C1=O       2.69207    1.352980    1.103050   3.2155   73.35 -0.2359  0.0097  0.2456  1159.6066  0.146718 -439.070825 -439.061676 -439.060732 -439.105144  32.903 -1741.159890 -1751.416525 -1761.492437 -1619.561823
106993  gdb_106994               COC12CC1C(C)C2=O       2.97731    1.309790    1.040370   2.5999   76.86 -0.2270 -0.0128  0.2142  1206.0262  0.157185 -423.005588 -422.996320 -422.995375 -423.039720  33.853 -1848.827257 -1859.898398 -1870.566678 -1720.734472
106994  gdb_106995               COC12CC1C(O)C2=O       3.00367    1.331720    1.053420   1.4704   69.68 -0.2254 -0.0209  0.2045  1147.3635  0.133630 -458.928130 -458.919102 -458.918158 -458.962158  32.583 -1663.888432 -1673.332442 -1682.815358 -1548.845324
106995  gdb_106996               COC12CC1N(C)C2=O       3.12507    1.325980    1.051830   3.0544   73.83 -0.2293  0.0090  0.2383  1176.5326  0.145971 -439.058708 -439.049544 -439.048600 -439.092820  32.806 -1733.556363 -1743.803585 -1753.879497 -1611.828403
106996  gdb_106997               OCC12CC1C(O)C2=O       3.00222    1.298350    1.028140   2.3714   69.21 -0.2373 -0.0259  0.2114  1153.4489  0.134774 -458.939039 -458.930169 -458.929225 -458.973040  32.376 -1670.733927 -1680.277084 -1689.760000 -1555.673877
106997  gdb_106998               OCC12NC1C(O)C2=O       2.97511    1.294650    0.999000   4.6650   65.63 -0.2271 -0.0255  0.2016  1154.2953  0.123226 -474.975299 -474.966613 -474.965669 -475.008928  31.626 -1544.883232 -1553.652671 -1562.542591 -1435.967123
106998  gdb_106999               OCC12OC1C(O)C2=O       2.96822    1.337990    1.055350   1.9295   61.52 -0.2402 -0.0459  0.1943  1107.5740  0.110376 -494.854373 -494.845809 -494.844865 -494.888163  30.886 -1481.272018 -1489.229459 -1497.526383 -1379.194501
106999  gdb_107000              CC1C(C)C2(CO)CN12       2.81980    1.243190    1.028260   2.6774   81.55 -0.2340  0.0769  0.3109  1263.7584  0.193886 -404.307732 -404.298247 -404.297302 -404.341535  36.289 -2025.811778 -2039.412408 -2051.859676 -1877.404017
107000  gdb_107001              CC1C(O)C2(CO)CN12       2.94658    1.246360    1.045520   1.9801   75.06 -0.2335  0.0585  0.2920  1213.2661  0.169595 -440.230681 -440.221038 -440.220094 -440.265169  35.671 -1841.128349 -1852.852099 -1864.114003 -1706.265369
107001  gdb_107002                CC1C(O)C2CC12CO       2.83902    1.209460    1.012750   1.8035   77.96 -0.2516  0.0609  0.3125  1244.0058  0.181530 -424.192567 -424.182899 -424.181955 -424.226862  36.382 -1965.815642 -1978.412885 -1990.267785 -1824.454180
107002  gdb_107003                CC1C(O)C2NC12CO       2.89290    1.257770    1.044810   2.2095   74.59 -0.2420  0.0563  0.2982  1198.9126  0.170486 -440.235608 -440.226312 -440.225368 -440.269568  35.102 -1844.220086 -1856.161582 -1867.423486 -1709.025782
107003  gdb_107004                CC1C(O)C2OC12CO       2.95229    1.271030    1.059430   1.2559   70.71 -0.2525  0.0614  0.3139  1175.1132  0.157595 -460.120200 -460.110923 -460.109978 -460.154382  34.468 -1784.071465 -1795.136332 -1805.804612 -1655.754033
107004  gdb_107005                CC1C2CC2(CO)C1C       2.54668    1.213940    1.085220   1.3070   85.87 -0.2426  0.0738  0.3164  1281.8011  0.204810 -388.264138 -388.254207 -388.253263 -388.298484  37.742 -2147.060322 -2161.270263 -2174.311155 -1992.615924
107005  gdb_107006                CC1C2CC2(CO)C1O       2.66661    1.217430    1.107610   0.8433   79.11 -0.2426  0.0733  0.3159  1229.5672  0.181193 -424.192006 -424.182241 -424.181296 -424.226356  36.537 -1965.463610 -1977.999984 -1989.854257 -1824.136660
107006  gdb_107007                CC1C2NC2(CO)C1C       2.93687    1.189860    0.996190   2.2145   81.99 -0.2221  0.0598  0.2818  1289.6169  0.193842 -404.306987 -404.297371 -404.296427 -404.340947  36.681 -2025.344283 -2038.862710 -2051.310606 -1877.035041
107007  gdb_107008                CC1C2NC2(CO)C1O       3.11447    1.183880    1.012460   2.8062   74.75 -0.2351  0.0540  0.2891  1237.9923  0.170778 -440.237025 -440.227805 -440.226861 -440.270788  34.942 -1845.109266 -1857.098453 -1868.360357 -1709.791343
107008  gdb_107009                CC1C2OC2(CO)C1C       2.74384    1.219090    1.074640   1.4949   78.57 -0.2460  0.0628  0.3088  1245.5429  0.180266 -424.190593 -424.180727 -424.179783 -424.225206  36.413 -1964.576939 -1977.049936 -1988.904836 -1823.415025
107009  gdb_107010                CC1C2OC2(CO)C1O       2.87912    1.214550    1.094450   1.7878   71.42 -0.2462  0.0566  0.3028  1196.8294  0.157281 -460.118292 -460.108848 -460.107904 -460.152594  34.709 -1782.874178 -1793.834250 -1804.503158 -1654.632046
107010  gdb_107011                CCC12CC1C(C)C2C       2.76089    1.195730    0.998940   0.3143   92.61 -0.2406  0.0793  0.3199  1356.8963  0.228132 -352.343094 -352.332912 -352.331968 -352.377696  39.074 -2332.939155 -2348.769325 -2362.996209 -2165.540462
107011  gdb_107012                CCC12CC1C(C)C2O       2.89196    1.216550    1.026580   1.3179   85.94 -0.2421  0.0709  0.3130  1297.5157  0.204518 -388.271219 -388.261182 -388.260238 -388.305890  37.847 -2151.503713 -2165.647138 -2178.688030 -1997.263256
107012  gdb_107013                CCC12CC1C(O)C2C       2.80271    1.216290    1.013000   1.4177   85.56 -0.2421  0.0701  0.3122  1295.9462  0.204654 -388.270445 -388.260493 -388.259548 -388.304957  37.770 -2151.018021 -2165.214784 -2178.255049 -1996.677790
107013  gdb_107014                CCC12CC1C(O)C2O       2.98002    1.220260    1.037910   2.1675   78.02 -0.2508  0.0668  0.3176  1240.0644  0.181627 -424.200740 -424.191251 -424.190307 -424.234928  35.992 -1970.944273 -1983.653840 -1995.508740 -1829.515667
107014  gdb_107015                CCC12CN1C(C)C2O       2.91103    1.243050    1.041660   1.8474   82.25 -0.2254  0.0625  0.2879  1267.4122  0.192817 -404.311050 -404.301124 -404.300180 -404.345696  37.065 -2027.893852 -2041.217751 -2053.665647 -1880.015081
107015  gdb_107016                CCC12NC1C(C)C2O       3.00727    1.229670    1.047460   2.5986   82.03 -0.2311  0.0694  0.3005  1262.8004  0.193806 -404.316054 -404.306439 -404.305495 -404.350287  36.483 -2031.033907 -2044.552961 -2057.000857 -1882.895975
107016  gdb_107017                CCC12NC1C(O)C2C       2.85615    1.247330    1.039330   2.8377   81.64 -0.2317  0.0674  0.2991  1255.6647  0.193750 -404.315101 -404.305513 -404.304569 -404.349306  36.503 -2030.435891 -2043.971888 -2056.419784 -1882.280389
107017  gdb_107018                CCC12NC1C(O)C2O       2.98563    1.261780    1.062930   3.6220   74.42 -0.2324  0.0594  0.2918  1201.1232  0.170403 -440.241881 -440.232526 -440.231582 -440.276266  35.101 -1848.156450 -1860.060923 -1871.322827 -1713.228837
107018  gdb_107019                CCC12OC1C(C)C2C       2.88690    1.235350    1.033810   1.7141   85.36 -0.2424  0.0796  0.3220  1294.8344  0.203921 -388.271753 -388.261778 -388.260834 -388.306330  37.591 -2151.838803 -2166.021133 -2179.062026 -1997.539360
107019  gdb_107020                CCC12OC1C(C)C2O       3.03885    1.251470    1.060460   1.8387   78.23 -0.2446  0.0743  0.3189  1237.3159  0.180881 -424.200585 -424.191007 -424.190062 -424.234865  35.910 -1970.847009 -1983.500728 -1995.355001 -1829.476134
107020  gdb_107021                CCC12OC1C(O)C2C       2.90841    1.261800    1.051640   2.1479   77.84 -0.2457  0.0744  0.3200  1231.7214  0.180852 -424.199478 -424.189928 -424.188984 -424.233787  35.910 -1970.152357 -1982.823646 -1994.678546 -1828.799679
107021  gdb_107022                CCC12OC1C(O)C2O       2.93910    1.312000    1.092330   2.2049   70.74 -0.2484  0.0668  0.3153  1167.1360  0.157802 -460.125567 -460.116540 -460.115596 -460.159334  34.004 -1787.439306 -1798.661050 -1809.329958 -1658.861457
107022  gdb_107023                COC12CC1C(C)C2C       2.83199    1.252750    1.042760   0.8744   85.63 -0.2392  0.0793  0.3185  1278.7228  0.203992 -388.256499 -388.246514 -388.245570 -388.290963  37.613 -2142.266780 -2156.442836 -2169.483728 -1987.896429
107023  gdb_107024                COC12CC1C(C)C2O       2.96300    1.272770    1.069500   1.1643   78.95 -0.2387  0.0686  0.3073  1221.6743  0.180456 -424.184232 -424.174432 -424.173487 -424.218658  36.365 -1960.585355 -1973.099767 -1984.954039 -1819.306096
107024  gdb_107025                COC12CC1C(O)C2C       2.87260    1.277540    1.059280   1.5389   78.60 -0.2376  0.0667  0.3043  1217.8368  0.180597 -424.183306 -424.173598 -424.172654 -424.217602  36.257 -1960.004281 -1972.576424 -1984.431324 -1818.643446
107025  gdb_107026                COC12CC1C(O)C2O       3.01209    1.291230    1.082020   0.8678   71.44 -0.2334  0.0575  0.2909  1163.9391  0.157569 -460.112512 -460.103218 -460.102274 -460.146584  34.543 -1779.247176 -1790.301375 -1800.970283 -1650.860717
107026  gdb_107027                COC12CC1N(C)C2C       2.94534    1.274490    1.064770   1.7561   82.71 -0.1986  0.0772  0.2759  1242.0553  0.192100 -404.287389 -404.277560 -404.276616 -404.321648  36.795 -2013.046362 -2026.431129 -2038.879025 -1864.924745
107027  gdb_107028                OCC12CC1C(O)C2O       2.97857    1.239700    1.045220   0.5127   71.10 -0.2516  0.0552  0.3068  1181.3698  0.158431 -460.120693 -460.111468 -460.110524 -460.154778  34.613 -1784.380827 -1795.478324 -1806.147232 -1656.002526
107028  gdb_107029                OCC12NC1C(O)C2O       2.97580    1.293250    1.072950   3.2077   67.36 -0.2501  0.0584  0.3085  1141.1179  0.147197 -476.161438 -476.152553 -476.151609 -476.195217  33.303 -1661.344510 -1671.766180 -1681.842092 -1539.151565
107029  gdb_107030                OCC12OC1C(O)C2O       3.03598    1.294190    1.081050   2.5809   63.65 -0.2565  0.0570  0.3135  1124.7398  0.134397 -496.043976 -496.035187 -496.034242 -496.077806  32.638 -1599.906987 -1609.500344 -1618.982633 -1484.483609
107030  gdb_107031               CC1C=CC2(CO)CC12       3.91008    1.079620    0.963560   1.4850   84.29 -0.2245  0.0233  0.2479  1298.4274  0.182626 -387.084770 -387.075808 -387.074864 -387.118201  34.619 -2034.847907 -2047.888799 -2059.743699 -1893.200301
107031  gdb_107032               CC1C=CC2(CO)CN12       3.95493    1.125640    0.997820   0.7276   80.53 -0.2177  0.0147  0.2325  1248.8094  0.170802 -403.123428 -403.114600 -403.113656 -403.156774  33.815 -1910.501979 -1922.737777 -1933.999681 -1775.178408
107032  gdb_107033               CC1C=CC2(CO)NC12       3.52695    1.183520    1.003440   1.2259   80.12 -0.2266  0.0136  0.2402  1238.1045  0.171226 -403.126492 -403.117530 -403.116586 -403.160104  33.945 -1912.424666 -1924.576378 -1935.838282 -1777.268013
107033  gdb_107034               CC1C=CC2(CO)OC12       3.97674    1.124500    1.000420   1.9770   76.25 -0.2469 -0.0005  0.2464  1234.8973  0.158752 -423.013184 -423.004546 -423.003601 -423.046532  32.893 -1853.593815 -1865.060287 -1875.728567 -1725.009063
107034  gdb_107035               CCC12CC1C(C)C=C2       3.83298    1.070630    0.957350   0.2436   91.27 -0.2228  0.0226  0.2454  1360.5546  0.205978 -351.164314 -351.155108 -351.154164 -351.197909  35.985 -2221.095716 -2235.761229 -2248.802121 -2066.436083
107035  gdb_107036               CCC12CC1C(O)C=C2       3.90160    1.074120    0.962240   1.8277   83.48 -0.2308  0.0084  0.2392  1302.8916  0.182586 -387.088095 -387.079144 -387.078200 -387.121513  34.740 -2036.934375 -2049.982169 -2061.837069 -1895.278610
107036  gdb_107037               CCC12NC1C(C)C=C2       3.87144    1.098650    0.978540   1.5760   87.65 -0.2259  0.0176  0.2435  1323.4473  0.194531 -367.205382 -367.196295 -367.195351 -367.238950  35.187 -2098.262084 -2112.113090 -2124.560986 -1949.962882
107037  gdb_107038               CCC12NC1C(O)C=C2       3.89248    1.121610    0.998950   2.8570   79.64 -0.2323  0.0044  0.2367  1253.4109  0.171641 -403.130995 -403.122403 -403.121458 -403.164131  33.451 -1915.250339 -1927.634229 -1938.895506 -1779.794992
107038  gdb_107039               CCC12OC1C(C)C=C2       3.90311    1.118740    0.996960   1.6679   83.66 -0.2407  0.0048  0.2455  1294.1716  0.181847 -387.091591 -387.082596 -387.081652 -387.125121  34.471 -2039.128146 -2052.148330 -2064.003230 -1897.542663
107039  gdb_107040               CCC12OC1C(O)C=C2       3.93399    1.138190    1.015040   2.3576   75.76 -0.2489 -0.0094  0.2395  1227.9420  0.158787 -423.014724 -423.006159 -423.005215 -423.047912  32.881 -1854.560179 -1866.072459 -1876.741367 -1725.875026
107040  gdb_107041               COC12CC1C(C)C=C2       3.93505    1.131380    1.002980   0.9294   84.27 -0.2271  0.0176  0.2447  1274.1435  0.181943 -387.076539 -387.067591 -387.066647 -387.109873  34.439 -2029.682881 -2042.732558 -2054.587458 -1887.974406
107041  gdb_107042               COC12CC1C(O)C=C2       3.99095    1.150940    1.017560   1.4015   76.89 -0.2321  0.0059  0.2380  1210.6581  0.158358 -422.997488 -422.988750 -422.987805 -423.030726  33.244 -1843.744434 -1855.148155 -1865.816435 -1715.090656
107042  gdb_107043               OCC12CC1C(O)C=C2       3.97907    1.084230    0.969130   2.1839   76.58 -0.2332  0.0090  0.2422  1240.3470  0.159231 -423.008604 -422.999900 -422.998956 -423.041840  33.368 -1850.719824 -1862.144880 -1872.813788 -1722.064791
107043  gdb_107044               OCC12NC1C(O)C=C2       3.58867    1.226750    1.034430   4.0269   72.53 -0.2307  0.0040  0.2347  1160.6505  0.148414 -439.053113 -439.044796 -439.043852 -439.085864  32.057 -1730.045451 -1740.824173 -1750.900085 -1607.463450
107044  gdb_107045               OCC12OC1C(O)C=C2       4.01843    1.142010    1.016250   1.0076   68.50 -0.2555 -0.0144  0.2412  1170.8337  0.135658 -458.935951 -458.927738 -458.926793 -458.968910  31.334 -1668.796180 -1678.751610 -1688.233898 -1553.082265
107045  gdb_107046                CC1CCC2(CO)CC12       3.68137    1.039590    0.928150   1.4030   85.65 -0.2575  0.0769  0.3344  1363.3571  0.206523 -388.295628 -388.286336 -388.285392 -388.329374  36.093 -2166.820580 -2181.431500 -2194.472392 -2011.999677
107046  gdb_107047                CC1CCC2(CO)CN12       3.67698    1.081070    0.957740   1.8132   81.56 -0.2315  0.0738  0.3052  1314.3380  0.194995 -404.336601 -404.327539 -404.326594 -404.370127  35.190 -2043.927335 -2057.793401 -2070.240670 -1895.345754
107047  gdb_107048                CC1CCC2(CO)NC12       3.77483    1.058180    0.941510   2.7298   82.44 -0.2298  0.0668  0.2967  1333.0122  0.195162 -404.339514 -404.330342 -404.329398 -404.373241  35.284 -2045.755269 -2059.552309 -2072.000205 -1897.299817
107048  gdb_107049                CC1CCC2(CO)OC12       3.79891    1.074970    0.956010   1.9022   77.89 -0.2569  0.0800  0.3369  1304.8028  0.182723 -424.228281 -424.219281 -424.218336 -424.261998  34.387 -1988.226498 -2001.242918 -2013.097190 -1846.502336
107049  gdb_107050                CC1COC2(CO)CC12       3.85205    1.084480    0.967900   2.5388   77.96 -0.2350  0.0831  0.3182  1291.1041  0.182732 -424.215483 -424.206505 -424.205561 -424.249068  34.455 -1980.195638 -1993.225863 -2005.080763 -1838.388644
107050  gdb_107051                CC1OCC2(CO)CC12       3.91177    1.065730    0.957290   2.5857   78.99 -0.2470  0.0701  0.3172  1299.2733  0.182457 -424.219309 -424.210242 -424.209298 -424.252945  34.504 -1982.596488 -1995.570864 -2007.425764 -1840.821497
107051  gdb_107052                CC1OCC2(CO)NC12       3.97394    1.085810    0.969500   3.9862   75.90 -0.2368  0.0595  0.2963  1270.9893  0.170939 -440.258924 -440.249960 -440.249016 -440.292585  33.706 -1858.851085 -1871.000915 -1882.262819 -1723.469156
107052  gdb_107053                CC1OCC2(CO)OC12       4.01104    1.098860    0.982230   2.0741   71.44 -0.2552  0.0699  0.3251  1245.6387  0.158438 -460.146346 -460.137543 -460.136599 -460.180023  32.835 -1800.478316 -1811.840621 -1822.509529 -1671.843991
107053  gdb_107054                CCC12CC1C(C)CC2       3.61057    1.033410    0.923520   0.2198   92.53 -0.2521  0.0859  0.3380  1424.8617  0.229982 -352.375117 -352.365623 -352.364678 -352.408985  37.383 -2353.033876 -2369.295771 -2383.522028 -2185.174591
107054  gdb_107055                CCC12CC1C(C)CO2       3.79032    1.078710    0.966000   1.2911   85.43 -0.2239  0.0862  0.3102  1350.7606  0.205782 -388.294100 -388.284780 -388.283836 -388.327894  36.002 -2165.861746 -2180.455096 -2193.495988 -2011.070964
107055  gdb_107056                CCC12CC1C(C)OC2       3.83403    1.057930    0.951690   1.4979   85.79 -0.2463  0.0881  0.3344  1360.9173  0.205905 -388.299033 -388.289751 -388.288807 -388.332799  35.815 -2168.957248 -2183.574443 -2196.615335 -2014.148895
107056  gdb_107057                CCC12CC1C(O)CC2       3.67481    1.042010    0.928930   1.4501   85.29 -0.2513  0.0769  0.3282  1364.8806  0.206538 -388.298375 -388.289132 -388.288188 -388.332079  36.139 -2168.544347 -2183.186015 -2196.226907 -2013.697089
107057  gdb_107058                CCC12CC1C(O)CO2       3.85078    1.090430    0.973030   1.2098   78.32 -0.2290  0.0660  0.2950  1290.6144  0.182164 -424.216036 -424.206921 -424.205977 -424.249743  34.825 -1980.542651 -1993.486906 -2005.341806 -1838.812213
107058  gdb_107059                CCC12CCC(C)C1O2       3.74323    1.068840    0.951080   1.7168   85.30 -0.2497  0.0890  0.3387  1366.2183  0.205771 -388.306749 -388.297374 -388.296430 -388.340757  35.962 -2173.799108 -2188.357944 -2201.398836 -2019.142612
107059  gdb_107060                CCC12CCC(O)C1N2       3.75530    1.059040    0.941370   2.8631   81.67 -0.2396  0.0675  0.3071  1335.2419  0.195183 -404.342934 -404.333792 -404.332848 -404.376652  35.308 -2047.901349 -2061.717215 -2074.165111 -1899.440250
107060  gdb_107061                CCC12CCC(O)C1O2       3.79403    1.076170    0.957420   2.0380   77.53 -0.2473  0.0788  0.3261  1306.4923  0.182491 -424.230585 -424.221553 -424.220609 -424.264395  34.559 -1989.672279 -2002.668618 -2014.523518 -1848.006475
107061  gdb_107062                CCC12COC(C)C1N2       3.94247    1.071570    0.963800   1.1822   82.11 -0.2426  0.0881  0.3307  1332.0103  0.194705 -404.343887 -404.334745 -404.333800 -404.377632  34.887 -2048.499365 -2062.315231 -2074.762500 -1900.055209
107062  gdb_107063                CCC12COC(C)C1O2       3.93295    1.095490    0.979920   2.2118   78.72 -0.2499  0.0832  0.3331  1304.1134  0.181521 -424.225435 -424.216261 -424.215316 -424.259413  34.397 -1986.440608 -1999.347840 -2011.202113 -1844.880225
107063  gdb_107064                COC12CC1C(C)CC2       3.69386    1.089210    0.966460   0.9352   85.69 -0.2420  0.0873  0.3294  1338.3808  0.205929 -388.288809 -388.279545 -388.278601 -388.322426  35.898 -2162.541596 -2177.170086 -2190.210978 -2007.639744
107064  gdb_107065                COC12CC1C(C)OC2       3.93704    1.112720    0.994750   1.1069   78.95 -0.2475  0.0869  0.3344  1277.1591  0.181783 -424.210712 -424.201637 -424.200693 -424.244285  34.369 -1977.201793 -1990.171149 -2002.026049 -1835.387269
107065  gdb_107066                COC12CC1C(O)CC2       3.76118    1.099170    0.972640   1.7288   78.50 -0.2444  0.0746  0.3190  1279.1724  0.182452 -424.212023 -424.203002 -424.202058 -424.245499  34.662 -1978.024457 -1991.027699 -2002.882599 -1836.149065
107066  gdb_107067                OCC12CC1C(O)CC2       3.73102    1.044070    0.930380   1.3284   77.93 -0.2573  0.0716  0.3288  1305.1221  0.183313 -424.220557 -424.211611 -424.210667 -424.253998  34.733 -1983.379619 -1996.429924 -2008.284824 -1841.482264
107067  gdb_107068                OCC12CC1C(O)CO2       3.91622    1.096080    0.974700   2.7882   70.92 -0.2399  0.0579  0.2978  1231.4010  0.159065 -460.137091 -460.128309 -460.127365 -460.170603  33.293 -1794.670720 -1806.046203 -1816.715111 -1665.932856
107068  gdb_107069                OCC12CCC(O)C1N2       3.79473    1.067280    0.948700   2.9319   74.17 -0.2465  0.0624  0.3089  1271.7117  0.172094 -440.265660 -440.256849 -440.255905 -440.299284  33.730 -1863.077986 -1875.323824 -1886.585728 -1727.672839
107069  gdb_107070                OCC12CCC(O)C1O2       3.85984    1.080370    0.960850   0.5780   70.23 -0.2552  0.0728  0.3281  1246.7970  0.159397 -460.151785 -460.143121 -460.142177 -460.185289  33.009 -1803.891337 -1815.340866 -1826.009774 -1675.148453
107070  gdb_107071               CCC12CC1C(O2)=NC       3.40642    1.050650    0.893870   2.5154   83.87 -0.2449  0.0270  0.2719  1386.0093  0.169476 -403.126957 -403.117554 -403.116610 -403.161473  34.431 -1912.716458 -1924.591438 -1935.853342 -1778.127073
107071  gdb_107072               CN=C1OC2(CO)CC12       3.46314    1.049880    0.892020   0.8219   76.51 -0.2516  0.0193  0.2710  1332.0233  0.146183 -439.046255 -439.037141 -439.036197 -439.080695  32.997 -1725.741994 -1736.020591 -1746.096503 -1604.219856
107072  gdb_107073               CCC12CC(C#C)C1N2       4.41577    0.926760    0.903770   1.3452   85.84 -0.2490  0.0433  0.2923  1383.6133  0.170012 -365.945516 -365.936365 -365.935421 -365.979525  34.725 -1935.536450 -1947.570190 -1958.832094 -1800.884942
107073  gdb_107074               CCC12CC(C#C)C1O2       4.58296    0.923570    0.903590   2.1387   82.45 -0.2449  0.0452  0.2901  1373.1393  0.156947 -385.825130 -385.816000 -385.815056 -385.859161  34.272 -1872.264090 -1883.422455 -1894.091363 -1744.363951
107074  gdb_107075               CCC12CC(C#N)C1N2       4.46012    0.927790    0.901830   4.1564   80.44 -0.2697  0.0230  0.2926  1356.7777  0.159744 -382.053232 -382.044446 -382.043501 -382.087090  32.627 -1854.525038 -1865.898639 -1876.566920 -1726.156150
107075  gdb_107076               CCC12CC(C#N)C1O2       4.58314    0.929530    0.909020   5.4401   77.01 -0.2697  0.0244  0.2941  1340.0713  0.146794 -401.933059 -401.924319 -401.923374 -401.966889  32.103 -1791.386338 -1801.900251 -1811.975536 -1669.737443
107076  gdb_107077               CCC12CC1C(C2)C#C       3.41675    0.985750    0.890470   0.8591   89.47 -0.2447  0.0521  0.2968  1404.9504  0.181260 -349.899971 -349.890696 -349.889751 -349.934057  35.650 -2055.560724 -2068.405833 -2080.260106 -1914.580160
107077  gdb_107078               CCC12CC1C(C2)C#N       3.43240    0.988910    0.893200   4.2332   83.96 -0.2686  0.0323  0.3009  1374.6036  0.171089 -366.008667 -365.999764 -365.998820 -366.042595  33.494 -1975.164271 -1987.353633 -1998.615537 -1840.461934
107078  gdb_107079               CCC12CC1C(N2)C#N       3.35928    1.035510    0.918290   4.8258   80.52 -0.2495  0.0190  0.2685  1330.1166  0.159526 -382.044944 -382.036177 -382.035233 -382.078729  32.893 -1849.324244 -1860.709767 -1871.378675 -1720.909547
107079  gdb_107080               CCC12CC1C(O2)C#C       3.13401    1.119920    0.961020   1.6359   82.16 -0.2385  0.0240  0.2625  1296.4320  0.156930 -385.816914 -385.807856 -385.806912 -385.850851  34.243 -1867.108476 -1878.312022 -1888.980930 -1739.149351
107080  gdb_107081               CCC12CC1C(O2)C#N       3.12803    1.129490    0.967810   4.2351   76.77 -0.2602  0.0027  0.2630  1265.1565  0.146673 -401.922493 -401.913807 -401.912862 -401.956219  32.165 -1784.756078 -1795.303877 -1805.379161 -1663.041922
107081  gdb_107082               CCC12CN1C(C2)C#C       3.51933    1.004590    0.910640   1.9051   86.00 -0.2354  0.0349  0.2704  1368.2267  0.169508 -365.937848 -365.928712 -365.927768 -365.971835  34.821 -1930.724711 -1942.767864 -1954.029768 -1796.059397
107082  gdb_107083               CCC12CN1C(C2)C#N       3.52955    1.008570    0.914090   5.0537   80.43 -0.2557  0.0137  0.2694  1338.0273  0.159271 -382.044632 -382.035858 -382.034914 -382.078460  32.722 -1849.128461 -1860.509592 -1871.178500 -1720.740747
107083  gdb_107084               COC12CC1C(C2)C#C       3.75241    1.006190    0.918250   1.4744   82.92 -0.2449  0.0504  0.2953  1333.2966  0.157185 -385.812573 -385.803523 -385.802579 -385.846481  34.140 -1864.384460 -1875.593026 -1886.261934 -1736.407137
107084  gdb_107085               COC12CC1C(C2)C#N       3.78848    1.006280    0.919000   4.9397   77.42 -0.2642  0.0303  0.2945  1305.2011  0.147009 -401.920627 -401.911956 -401.911012 -401.954346  31.989 -1783.585146 -1794.142357 -1804.218269 -1661.866598
107085  gdb_107086               OCC12CC(C#C)C1N2       4.56741    0.921810    0.903580   1.3770   78.30 -0.2533  0.0379  0.2912  1328.1392  0.146950 -401.866575 -401.857758 -401.856813 -401.900485  33.149 -1749.667029 -1760.132625 -1770.207909 -1628.068335
107086  gdb_107087               OCC12CC(C#C)C1O2       4.72709    0.921250    0.902910   1.6368   75.04 -0.2537  0.0388  0.2925  1317.3964  0.133825 -421.745190 -421.736412 -421.735467 -421.778986  32.725 -1685.767788 -1695.369303 -1704.851592 -1570.835122
107087  gdb_107088               OCC12CC(C#N)C1N2       4.62249    0.921650    0.900280   2.9464   73.01 -0.2710  0.0173  0.2883  1302.6581  0.136641 -417.973686 -417.965221 -417.964277 -418.007430  31.089 -1668.275975 -1678.073273 -1687.556189 -1552.950488
107088  gdb_107089               OCC12CC(C#N)C1O2       4.72513    0.927230    0.907450   4.3265   69.70 -0.2816  0.0180  0.2996  1285.1208  0.123591 -437.852543 -437.844138 -437.843194 -437.886178  30.590 -1604.528590 -1613.474986 -1622.364906 -1495.872269
107089  gdb_107090               OCC12CC1C(C2)C#C       2.45878    1.305320    1.008360   1.4811   81.79 -0.2528  0.0478  0.3006  1227.4248  0.158132 -385.822361 -385.813469 -385.812524 -385.856059  34.149 -1870.526518 -1881.834230 -1892.502511 -1742.417418
107090  gdb_107091               OCC12CC1C(C2)C#N       2.49202    1.292670    1.004490   4.2688   76.44 -0.2764  0.0287  0.3051  1207.0922  0.147897 -401.930459 -401.921939 -401.920994 -401.963946  32.029 -1789.754814 -1800.406780 -1810.482064 -1667.890684
107091  gdb_107092               OCC12CC1C(N2)C#N       3.51524    1.011460    0.940470   5.5578   73.08 -0.2538  0.0165  0.2702  1270.2322  0.136197 -417.963497 -417.955005 -417.954061 -417.997031  31.567 -1661.882285 -1671.662641 -1681.145557 -1546.425022
107092  gdb_107093               OCC12CC1C(O2)C#C       3.15061    1.127720    0.964070   1.9208   74.74 -0.2485  0.0152  0.2637  1239.8822  0.133755 -421.736507 -421.727750 -421.726806 -421.770377  32.746 -1680.319127 -1689.933820 -1699.416736 -1565.432897
107093  gdb_107094               OCC12CC1C(O2)C#N       3.17752    1.128370    0.966680   3.1038   69.43 -0.2702 -0.0056  0.2646  1212.8418  0.123403 -437.841350 -437.832937 -437.831993 -437.875014  30.734 -1597.504882 -1606.446258 -1615.336178 -1488.866759
107094  gdb_107095               OCC12CN1C(C2)C#C       2.53679    1.359150    1.058760   1.8215   78.21 -0.2443  0.0288  0.2731  1173.3133  0.146604 -401.861065 -401.852400 -401.851456 -401.894549  33.103 -1746.209455 -1756.770431 -1766.846343 -1624.343442
107095  gdb_107096               OCC12CN1C(C2)C#N       2.54936    1.356930    1.057830   4.8878   72.79 -0.2628  0.0081  0.2709  1150.8800  0.136205 -417.967174 -417.958834 -417.957890 -418.000540  31.115 -1664.189636 -1674.065373 -1683.548289 -1548.626951
107096  gdb_107097               CCC12CC(C=O)C1N2       3.80041    1.000000    0.981970   2.8069   80.12 -0.2469 -0.0307  0.2162  1311.9369  0.170283 -403.124263 -403.115228 -403.114284 -403.158373  33.393 -1911.025949 -1923.131852 -1934.393756 -1776.181795
107097  gdb_107098               CCC12CC(C=O)C1O2       4.89236    0.862210    0.830600   3.6253   76.97 -0.2389 -0.0238  0.2151  1433.9359  0.157034 -423.003624 -422.994511 -422.993567 -423.038145  33.123 -1847.594829 -1858.763234 -1869.432142 -1719.746145
107098  gdb_107099               CCC12CC1C(C2)C=O       3.77740    0.897830    0.825410   3.2194   84.24 -0.2445 -0.0194  0.2251  1466.1785  0.181318 -387.078325 -387.069057 -387.068112 -387.112959  34.424 -2030.803612 -2043.652486 -2055.506758 -1889.910898
107099  gdb_107100               CCC12CC1C(O2)C=O       2.74259    1.270750    1.016900   3.0800   76.65 -0.2400 -0.0290  0.2110  1231.3315  0.156861 -422.994328 -422.985303 -422.984359 -423.028698  32.971 -1841.761505 -1852.985131 -1863.654039 -1713.818068
107100  gdb_107101               CCC12CC1N(C2)C=O       4.17151    0.929680    0.846030   4.3253   82.04 -0.2319  0.0255  0.2573  1417.2653  0.170524 -403.141178 -403.132178 -403.131234 -403.175384  33.286 -1921.640263 -1933.768130 -1945.030034 -1786.856350
107101  gdb_107102               CCC12CN1C(C2)C=O       3.11655    1.070880    0.922380   2.7175   79.70 -0.2428 -0.0270  0.2158  1337.3811  0.169477 -403.118045 -403.108919 -403.107975 -403.152646  33.564 -1907.124098 -1919.172898 -1930.434802 -1772.588051
107102  gdb_107103               COC12CC1C(C2)C=O       4.16240    0.916600    0.849210   3.4722   77.54 -0.2439 -0.0219  0.2220  1392.3361  0.157271 -422.990998 -422.981963 -422.981018 -423.025427  32.914 -1839.671900 -1850.889251 -1861.557532 -1711.765486
107103  gdb_107104               COC12CC1N(C2)C=O       4.56739    0.955800    0.877740   3.9899   75.17 -0.2352  0.0210  0.2562  1334.7092  0.146316 -439.052133 -439.043313 -439.042369 -439.086265  31.851 -1729.430492 -1739.893577 -1749.969489 -1607.715081
107104  gdb_107105               OCC12CC(C=O)C1N2       4.32858    1.015170    0.963760   2.6268   72.75 -0.2523 -0.0388  0.2135  1244.8723  0.147453 -439.047613 -439.039129 -439.038185 -439.080998  31.517 -1726.594151 -1737.268079 -1747.343991 -1604.409991
107105  gdb_107106               OCC12CC(C=O)C1O2       5.08917    0.856560    0.827260   2.4399   69.63 -0.2451 -0.0290  0.2160  1379.3312  0.133919 -458.923254 -458.914481 -458.913537 -458.957550  31.586 -1660.828698 -1670.432723 -1679.915639 -1545.953763
107106  gdb_107107               OCC12CC1C(C2)C=O       3.85372    0.894450    0.822510   2.9073   76.94 -0.2487 -0.0237  0.2250  1410.4731  0.158127 -422.998877 -422.989912 -422.988968 -423.033288  32.996 -1844.616044 -1855.877320 -1866.546228 -1716.698334
107107  gdb_107108               OCC12CC1C(O2)C=O       2.99535    1.201730    1.019050   3.3547   69.10 -0.2447 -0.0318  0.2128  1186.6607  0.133602 -458.912179 -458.903448 -458.902503 -458.946360  31.599 -1653.879036 -1663.509416 -1672.991705 -1538.931937
107108  gdb_107109               OCC12CC1N(C2)C=O       4.28525    0.923940    0.841980   4.2020   74.80 -0.2381  0.0202  0.2583  1363.3019  0.147286 -439.061299 -439.052598 -439.051653 -439.095268  31.869 -1735.182239 -1745.719998 -1755.795282 -1613.364545
107109  gdb_107110               OCC12CN1C(C2)C=O       3.18597    1.063940    0.918700   3.4676   72.52 -0.2506 -0.0314  0.2192  1285.5798  0.146220 -439.036967 -439.028133 -439.027189 -439.071312  32.179 -1719.913690 -1730.367990 -1740.443902 -1598.331939
107110  gdb_107111              CC12CC1C1(CO)CC21       3.21926    1.116340    1.089580   1.6059   83.18 -0.2041  0.0694  0.2735  1250.4009  0.181434 -387.017589 -387.008582 -387.007638 -387.051049  35.087 -1992.691225 -2005.703879 -2017.558779 -1851.061816
107111  gdb_107112              CC12CC1C1(CO)CN21       3.16668    1.261800    1.178040   2.4992   78.79 -0.2224  0.0686  0.2910  1153.5902  0.170385 -403.064723 -403.056230 -403.055286 -403.097409  33.686 -1873.664063 -1886.110076 -1897.371980 -1737.926336
107112  gdb_107113              CC12CC1C1(CO)NC21       3.49629    1.137410    1.096010   2.5248   79.39 -0.1963  0.0619  0.2582  1215.3774  0.169957 -403.061163 -403.052280 -403.051335 -403.094357  34.358 -1871.430131 -1883.631416 -1894.892692 -1736.011179
107113  gdb_107114              CC12CC1C1(CO)OC21       3.66225    1.132350    1.093100   2.0879   75.17 -0.2295  0.0633  0.2929  1199.8262  0.157659 -422.949755 -422.941227 -422.940283 -422.982558  33.267 -1813.791547 -1825.327045 -1835.995953 -1684.864803
107114  gdb_107115              CC12CN1C1(CO)CC21       3.39808    1.148030    1.116600   1.7289   78.93 -0.2159  0.0695  0.2854  1204.1603  0.169903 -403.060977 -403.052197 -403.051253 -403.094187  34.231 -1871.313414 -1883.579333 -1894.841237 -1735.904502
107115  gdb_107116              CC12NC1C1(CO)CC21       3.37075    1.113830    1.078650   1.7020   79.42 -0.2059  0.0728  0.2787  1232.4913  0.170175 -403.062500 -403.053725 -403.052780 -403.095733  34.201 -1872.269110 -1884.538166 -1895.799443 -1736.874631
107116  gdb_107117              CC12NC1C1(CO)NC21       3.54903    1.112990    1.078650   2.5880   76.22 -0.2022  0.0627  0.2650  1213.9184  0.158237 -419.092918 -419.084220 -419.083276 -419.126111  33.556 -1742.752508 -1754.180702 -1764.849610 -1613.710302
107117  gdb_107118              CC12NC1C1(CO)OC21       3.82953    1.121300    1.087460   3.2413   71.99 -0.2217  0.0568  0.2785  1186.4114  0.145855 -438.981119 -438.972689 -438.971745 -439.013891  32.572 -1684.868568 -1695.576381 -1705.652293 -1562.299745
107118  gdb_107119              CC12OC1C1(CO)CC21       3.48884    1.114190    1.073080   1.8550   75.44 -0.2293  0.0626  0.2918  1216.8194  0.157418 -422.949542 -422.940834 -422.939890 -422.982768  33.536 -1813.657887 -1825.080434 -1835.749342 -1684.996579
107119  gdb_107120              CC12OC1C1(CO)NC21       3.67788    1.113910    1.072300   2.9856   72.24 -0.2242  0.0533  0.2774  1198.7011  0.145491 -438.979940 -438.971308 -438.970364 -439.013148  32.878 -1684.128734 -1694.709791 -1704.785703 -1561.833505
107120  gdb_107121              CC12OC1C1(CO)OC21       3.87922    1.116370    1.073000   2.9801   68.30 -0.2481  0.0413  0.2894  1181.0261  0.132963 -458.865612 -458.857094 -458.856150 -458.898866  32.057 -1624.657824 -1634.421864 -1643.904780 -1509.129025
107121  gdb_107122              CCC12CC1C1(C)CC21       3.15552    1.116730    1.086850   0.3743   89.98 -0.1996  0.0874  0.2870  1304.2461  0.204753 -351.098252 -351.089009 -351.088065 -351.131848  36.471 -2179.641216 -2194.283511 -2207.324403 -2024.982211
107122  gdb_107123              CCC12CC1C1(C)CN21       3.07842    1.200720    1.146510   1.3114   86.48 -0.2124  0.0791  0.2915  1239.5895  0.193050 -367.141947 -367.132849 -367.131905 -367.175402  35.664 -2058.456051 -2072.300154 -2084.748050 -1910.085940
107123  gdb_107124              CCC12CC1C1(C)NC21       3.33033    1.112580    1.077680   1.7504   86.70 -0.1987  0.0828  0.2814  1287.7671  0.193276 -367.140487 -367.131399 -367.130455 -367.173947  35.672 -2057.539888 -2071.390266 -2083.838162 -1909.172915
107124  gdb_107125              CCC12CC1C1(C)OC21       3.45618    1.111570    1.071730   1.9232   82.65 -0.2210  0.0705  0.2915  1272.4309  0.180537 -387.027880 -387.018853 -387.017909 -387.061338  35.016 -1999.148920 -2012.149024 -2024.003924 -1857.518256
107125  gdb_107126              CCC12CC1C1(O)CC21       3.22751    1.123470    1.087890   0.9997   82.55 -0.2049  0.0807  0.2856  1251.9540  0.181051 -387.019702 -387.010762 -387.009818 -387.052988  35.342 -1994.017152 -2007.071849 -2018.926749 -1852.278556
107126  gdb_107127              CCC12CN1C1(C)CC21       2.56832    1.420790    1.217860   1.3220   85.94 -0.2119  0.0794  0.2912  1175.9892  0.192990 -367.140773 -367.131658 -367.130714 -367.174257  35.703 -2057.719355 -2071.552791 -2084.000687 -1909.367442
107127  gdb_107128              CCC12NC1C1(C)CC21       2.66477    1.308770    1.141460   1.7802   86.26 -0.1985  0.0837  0.2823  1226.5561  0.193301 -367.139832 -367.130734 -367.129790 -367.173354  35.668 -2057.128869 -2070.972973 -2083.420869 -1908.800802
107128  gdb_107129              CCC12NC1C1(C)NC21       3.51777    1.109490    1.076430   2.9814   83.46 -0.1937  0.0745  0.2682  1269.7696  0.181430 -383.171984 -383.162970 -383.162026 -383.205428  35.023 -1928.700367 -1941.708001 -1953.562901 -1786.700728
107129  gdb_107130              CCC12NC1C1(C)OC21       3.65035    1.109470    1.070290   3.3791   79.41 -0.2134  0.0636  0.2770  1254.6399  0.168692 -403.059350 -403.050399 -403.049455 -403.092786  34.359 -1870.292457 -1882.451071 -1893.712975 -1735.025362
107130  gdb_107131              CCC12NC1C1(O)CC21       2.74085    1.309330    1.146110   1.0825   78.91 -0.2039  0.0756  0.2795  1178.2617  0.169674 -403.060928 -403.052161 -403.051217 -403.094075  34.516 -1871.282666 -1883.556742 -1894.818646 -1735.834221
107131  gdb_107132              CCC12OC1C1(C)CC21       2.77178    1.280400    1.134540   1.9466   82.21 -0.2207  0.0714  0.2921  1219.6724  0.180608 -387.027168 -387.018146 -387.017201 -387.060697  34.975 -1998.702134 -2011.705375 -2023.559648 -1857.116023
107132  gdb_107133              CCC12OC1C1(C)NC21       2.86665    1.268980    1.131110   3.4325   78.95 -0.2132  0.0641  0.2773  1204.6535  0.168796 -403.058632 -403.049695 -403.048750 -403.092159  34.304 -1869.841906 -1882.009305 -1893.270582 -1734.631914
107133  gdb_107134              CCC12OC1C1(C)OC21       3.81095    1.116700    1.072970   3.2706   75.54 -0.2427  0.0509  0.2936  1234.5812  0.156015 -422.945434 -422.936536 -422.935592 -422.978970  33.642 -1811.080080 -1822.383400 -1833.052308 -1682.613300
107134  gdb_107135              CCC12OC1C1(O)CC21       2.85125    1.281220    1.139190   0.7708   74.87 -0.2267  0.0655  0.2921  1170.7535  0.156926 -422.947647 -422.938946 -422.938002 -422.980841  33.837 -1812.468758 -1823.895697 -1834.564605 -1683.787370
107135  gdb_107136              COC12CC1C1(C)CC21       2.71204    1.369060    1.199090   1.3920   82.39 -0.2011  0.0881  0.2892  1164.0662  0.180731 -387.009836 -387.000868 -386.999924 -387.043101  34.943 -1987.826148 -2000.863275 -2012.718175 -1846.074375
107136  gdb_107137              COC12CC1C1(C)NC21       3.52608    1.154800    1.127060   1.2522   79.84 -0.2040  0.0813  0.2853  1210.1509  0.169196 -403.052117 -403.043250 -403.042306 -403.085384  34.180 -1865.753684 -1877.965010 -1889.226914 -1730.380540
107137  gdb_107138              COC12CC1C1(C)OC21       3.66323    1.153610    1.120100   0.9245   75.81 -0.2266  0.0687  0.2952  1194.9709  0.156457 -422.938853 -422.930046 -422.929102 -422.972126  33.524 -1806.950444 -1818.310866 -1828.979775 -1678.318629
107138  gdb_107139              COC12CC1C1(O)CC21       3.41235    1.168340    1.138590   1.8108   75.70 -0.2107  0.0784  0.2892  1174.0325  0.156977 -422.931402 -422.922715 -422.921771 -422.964420  33.832 -1802.274874 -1813.710598 -1824.379506 -1673.483044
107139  gdb_107140              OCC12CC1C1(O)CC21       3.33355    1.107390    1.078250   1.9321   75.19 -0.2132  0.0629  0.2761  1204.4873  0.157684 -422.939935 -422.931189 -422.930245 -422.973195  34.061 -1807.629408 -1819.028109 -1829.697017 -1678.989436
107140  gdb_107141              OCC12NC1C1(O)CC21       3.56517    1.136490    1.095230   1.4767   71.54 -0.2077  0.0578  0.2655  1165.7676  0.146675 -438.982987 -438.974619 -438.973675 -439.015605  32.947 -1686.040754 -1696.787474 -1706.863386 -1563.375295
107141  gdb_107142              OCC12OC1C1(O)CC21       2.90451    1.283570    1.146790   1.8606   67.82 -0.2333  0.0544  0.2877  1117.5393  0.133697 -458.867294 -458.858945 -458.858000 -458.900112  32.367 -1625.713294 -1635.583383 -1645.065672 -1509.910901
107142  gdb_107143              CCC12CC1C1(CC1)C2       3.96061    0.997300    0.933420   0.3644   91.09 -0.2352  0.0891  0.3243  1396.1172  0.205535 -351.119900 -351.110851 -351.109907 -351.153540  35.643 -2193.225531 -2207.989563 -2221.030455 -2038.594136
107143  gdb_107144              CCC12CC1C1(CC1)O2       3.68103    1.110750    1.008270   1.4319   83.97 -0.2220  0.0784  0.3004  1292.9782  0.181198 -387.040098 -387.031284 -387.030340 -387.073485  34.398 -2006.815825 -2019.949588 -2031.804489 -1865.140608
107144  gdb_107145              CCC12CC1C1(CO1)C2       4.11032    1.001740    0.937050   2.1602   83.57 -0.2544  0.0835  0.3378  1347.4786  0.181684 -387.046951 -387.038178 -387.037234 -387.080468  33.924 -2011.116144 -2024.275636 -2036.130536 -1869.522503
107145  gdb_107146              CCC12CC3(CC3)C1N2       4.17146    0.994930    0.940090   1.3829   87.39 -0.2393  0.0855  0.3248  1373.5910  0.194416 -367.164391 -367.155484 -367.154540 -367.197998  34.709 -2072.539863 -2086.503821 -2098.951717 -1924.265134
107146  gdb_107147              CCC12CC3(CC3)C1O2       4.34195    0.994690    0.946140   1.7653   83.80 -0.2414  0.0831  0.3245  1356.0184  0.181255 -387.044708 -387.035798 -387.034854 -387.078450  34.284 -2009.708642 -2022.782164 -2034.637064 -1868.256190
107147  gdb_107148              CCC12CC3(CN3)C1N2       4.24369    1.000220    0.944040   2.5461   83.54 -0.2359  0.0764  0.3123  1345.0829  0.183159 -383.205972 -383.197209 -383.196264 -383.239555  33.792 -1950.028143 -1963.193282 -1975.047554 -1808.115728
107148  gdb_107149              CCC12CC3(CN3)C1O2       4.41331    0.999380    0.949090   2.9751   79.95 -0.2380  0.0752  0.3132  1328.5006  0.170138 -403.085195 -403.076490 -403.075546 -403.118707  33.296 -1886.510427 -1898.823409 -1910.085313 -1751.291023
107149  gdb_107150              CCC12CC3(CO3)C1N2       4.33212    1.000990    0.944390   2.2557   79.91 -0.2509  0.0804  0.3313  1324.4023  0.170403 -403.090053 -403.081402 -403.080457 -403.123572  33.045 -1889.558866 -1901.905733 -1913.167009 -1754.343854
107150  gdb_107151              CCC12CC3(CO3)C1O2       4.50627    0.999750    0.949400   3.3370   76.30 -0.2467  0.0744  0.3211  1308.0641  0.157346 -422.968283 -422.959690 -422.958746 -423.001738  32.545 -1825.418033 -1836.912743 -1847.581651 -1696.900425
107151  gdb_107152              COC12CC1C1(CC1)C2       4.22618    1.037930    0.971450   0.9057   84.21 -0.2401  0.0960  0.3361  1312.9167  0.181503 -387.032588 -387.023757 -387.022813 -387.066073  34.127 -2002.103233 -2015.226328 -2027.081228 -1860.489511
107152  gdb_107153              COC12CC1C1(CN1)C2       4.32533    1.042040    0.974830   1.0633   80.59 -0.2340  0.0846  0.3186  1285.1588  0.170376 -403.075394 -403.066732 -403.065788 -403.108780  33.183 -1880.360211 -1892.700176 -1903.962080 -1745.061741
107153  gdb_107154              COC12CC1C1(CO1)C2       4.40061    1.042770    0.975680   1.5809   76.71 -0.2506  0.0835  0.3341  1264.7734  0.157588 -422.958733 -422.950175 -422.949231 -422.992089  32.431 -1819.425322 -1830.941995 -1841.610903 -1690.845591
107154  gdb_107155              OCC12CC1C1(CC1)C2       4.05704    0.993160    0.929610   1.4729   83.72 -0.2412  0.0769  0.3181  1340.8936  0.182413 -387.041129 -387.032391 -387.031447 -387.074490  34.204 -2007.462787 -2020.644241 -2032.499141 -1865.771255
107155  gdb_107156              OCC12CC1C1(CC1)O2       3.73384    1.113860    1.007680   2.0379   76.49 -0.2303  0.0618  0.2921  1237.2151  0.158001 -422.959940 -422.951429 -422.950485 -422.993257  32.908 -1820.182726 -1831.728891 -1842.397799 -1691.578521
107156  gdb_107157              OCC12CC1C1(CN1)C2       4.14642    0.996640    0.932450   2.2544   80.17 -0.2387  0.0739  0.3126  1313.1221  0.171286 -403.084144 -403.075575 -403.074631 -403.117407  33.254 -1885.850915 -1898.249238 -1909.511142 -1750.475261
107157  gdb_107158              OCC12CC1C1(CO1)C2       4.20460    0.998220    0.933500   1.3622   76.27 -0.2605  0.0706  0.3311  1292.1104  0.158512 -422.967800 -422.959335 -422.958391 -423.001042  32.494 -1825.114947 -1836.689978 -1847.358886 -1696.463679
107158  gdb_107159              OCC12CC3(CC3)C1N2       4.40587    0.983170    0.934170   1.9510   79.85 -0.2443  0.0765  0.3209  1320.8383  0.171350 -403.085779 -403.077208 -403.076264 -403.119249  33.157 -1886.876892 -1899.273960 -1910.535864 -1751.631133
107159  gdb_107160              OCC12CC3(CC3)C1O2       4.50525    0.989460    0.942790   1.8458   76.40 -0.2533  0.0703  0.3236  1301.1575  0.158247 -422.965076 -422.956548 -422.955604 -422.998452  32.706 -1823.405612 -1834.941110 -1845.610018 -1694.838431
107160  gdb_107161              OCC12CC3(CN3)C1N2       4.47123    0.988820    0.938630   1.7490   76.07 -0.2419  0.0707  0.3126  1292.3454  0.160162 -419.127216 -419.118805 -419.117861 -419.160592  32.215 -1764.274811 -1775.883100 -1786.552008 -1635.347440
107161  gdb_107162              OCC12CC3(CN3)C1O2       4.58678    0.993820    0.945920   1.9921   72.60 -0.2448  0.0651  0.3099  1273.7499  0.147044 -439.005539 -438.997192 -438.996248 -439.038757  31.756 -1700.192337 -1710.952234 -1721.028146 -1577.903383
107162  gdb_107163              OCC12CC3(CO3)C1N2       4.55015    0.990340    0.939050   1.4885   72.48 -0.2564  0.0698  0.3262  1271.5365  0.147430 -439.010910 -439.002620 -439.001676 -439.044181  31.462 -1703.562688 -1714.358353 -1724.434265 -1581.306992
107163  gdb_107164              OCC12CC3(CO3)C1O2       4.67194    0.994560    0.946060   2.5709   68.99 -0.2565  0.0621  0.3185  1253.4254  0.134261 -458.888276 -458.880043 -458.879099 -458.921440  30.998 -1638.879688 -1648.822568 -1658.305484 -1523.294413
107164  gdb_107165              OCC12CN1C1(CC1)C2       4.21138    1.025470    0.961800   1.6013   79.86 -0.2347  0.0632  0.2979  1291.5689  0.170565 -403.081459 -403.072828 -403.071884 -403.114798  33.456 -1884.166054 -1896.525471 -1907.787375 -1748.838090
107165  gdb_107166              CC1C2C1C1(CO)CN21       4.61293    1.032390    0.968090   2.6546   78.84 -0.2238  0.0641  0.2878  1287.3339  0.170750 -403.058401 -403.049924 -403.048980 -403.091125  33.316 -1869.696951 -1882.153005 -1893.414909 -1733.983070
107166  gdb_107167              CC1C2C3CC3(CO)C12       2.60535    1.473160    1.162970   1.4154   82.58 -0.2487  0.0709  0.3196  1143.4450  0.182675 -387.040040 -387.031261 -387.030317 -387.073400  34.107 -2006.779430 -2019.935156 -2031.790056 -1865.087270
107167  gdb_107168              CC1C2C3CC3(CO)N12       2.48941    1.542080    1.189130   2.3835   78.73 -0.2315  0.0674  0.2990  1113.9668  0.171057 -403.077534 -403.068966 -403.068022 -403.110666  33.244 -1881.703081 -1894.102031 -1905.363935 -1746.245223
107168  gdb_107169              CC1C2C3NC3(CO)C12       2.78837    1.415800    1.149310   3.0238   78.22 -0.2528  0.0843  0.3371  1133.3472  0.172016 -403.086885 -403.078583 -403.077638 -403.119571  32.659 -1887.570917 -1900.136785 -1911.398062 -1751.833191
107169  gdb_107170              CC1C2C3OC3(CO)C12       2.85873    1.404990    1.152380   2.3277   74.32 -0.2539  0.0739  0.3278  1119.3429  0.158802 -422.965364 -422.957062 -422.956118 -422.998059  32.334 -1823.586335 -1835.263650 -1845.932558 -1694.591820
107170  gdb_107171                CC1C2N1C1CC21CO       4.61412    1.004730    0.938010   2.3219   79.64 -0.2130  0.0678  0.2808  1317.7795  0.169812 -403.055511 -403.046599 -403.045655 -403.088884  34.056 -1867.883450 -1880.066537 -1891.328441 -1732.576822
107171  gdb_107172              CCC12CC1C1C(C)C21       3.25344    1.164100    1.071600   0.2621   89.26 -0.1999  0.0815  0.2814  1285.0740  0.205221 -351.083107 -351.073855 -351.072911 -351.117002  36.106 -2170.137593 -2184.774240 -2197.815132 -2015.666212
107172  gdb_107173              CCC12CC1C1C(C)N21       2.69868    1.298840    1.191480   1.2869   86.02 -0.2102  0.0671  0.2772  1207.6038  0.193695 -367.125037 -367.116000 -367.115056 -367.158670  35.186 -2047.844874 -2061.727255 -2074.175151 -1899.586460
107173  gdb_107174              CCC12CC1C1C(O)C21       2.90469    1.207240    1.138670   1.4114   82.42 -0.2009  0.0729  0.2738  1216.5697  0.181646 -387.013787 -387.004919 -387.003975 -387.047108  34.785 -1990.305436 -2003.405314 -2015.260214 -1848.588803
107174  gdb_107175                CCC12CC1C1C2N1C       3.10973    1.168430    1.004330   1.2784   87.21 -0.1966  0.0769  0.2735  1311.5113  0.192991 -367.127361 -367.118358 -367.117414 -367.160761  35.319 -2049.303204 -2063.206921 -2075.654817 -1900.898581
107175  gdb_107176              CCC12CC1N1C(C)C21       3.41341    1.182910    1.075000   1.5577   85.75 -0.2102  0.0667  0.2768  1257.1576  0.193608 -367.121320 -367.112249 -367.111305 -367.155021  35.184 -2045.512423 -2059.373469 -2071.821365 -1897.296679
107176  gdb_107177              CCC12CN1C1C(C)C21       3.34819    1.193930    1.105950   1.5786   85.78 -0.2132  0.0719  0.2851  1243.3820  0.193665 -367.124530 -367.115464 -367.114519 -367.158233  35.158 -2047.526726 -2061.390910 -2073.838179 -1899.312238
107177  gdb_107178              CCC12CN1C1C(O)C21       3.45237    1.217210    1.120120   1.1945   78.65 -0.2177  0.0624  0.2800  1180.5013  0.170130 -403.053331 -403.044668 -403.043724 -403.086431  33.808 -1866.515480 -1878.854817 -1890.116721 -1731.037542
107178  gdb_107179              CCC12NC1C1C(C)C21       3.30638    1.175310    1.097180   1.8273   85.99 -0.1988  0.0761  0.2749  1255.1711  0.193504 -367.127270 -367.118037 -367.117093 -367.161564  35.323 -2049.246101 -2063.005491 -2075.453387 -1901.402471
107179  gdb_107180              CCC12NC1C1C(O)C21       3.38318    1.199110    1.117890   3.7659   78.47 -0.2113  0.0672  0.2784  1188.9653  0.170862 -403.062700 -403.054400 -403.053456 -403.095507  33.036 -1872.394612 -1884.961735 -1896.223639 -1736.732814
107180  gdb_107181                CCC12NC1C1C2N1C       3.19240    1.184900    1.022190   2.6228   83.80 -0.1906  0.0714  0.2620  1279.2323  0.181169 -383.158133 -383.149228 -383.148284 -383.191481  34.655 -1920.008740 -1933.084773 -1944.939673 -1777.948860
107181  gdb_107182              CCC12OC1C1C(C)C21       3.34990    1.185970    1.119480   1.8617   81.81 -0.2223  0.0624  0.2847  1229.1147  0.180725 -387.016233 -387.007060 -387.006116 -387.050700  34.639 -1991.840323 -2004.748810 -2016.603710 -1850.842816
107182  gdb_107183              CCC12OC1C1C(O)C21       3.43619    1.199420    1.130650   3.2767   74.42 -0.2328  0.0522  0.2849  1171.6280  0.157985 -422.947951 -422.939653 -422.938709 -422.980832  32.648 -1812.659520 -1824.339345 -1835.008253 -1683.781722
107183  gdb_107184                CCC12OC1C1C2N1C       3.30521    1.171140    1.020770   2.9201   79.67 -0.2083  0.0587  0.2670  1268.4803  0.168432 -403.045377 -403.036531 -403.035587 -403.078798  33.976 -1861.524274 -1873.748777 -1885.010681 -1726.247766
107184  gdb_107185              CN1C2C3CC3(CO)C12       2.67052    1.411570    1.131370   0.6220   78.68 -0.2374  0.0636  0.3010  1145.7037  0.170808 -403.071376 -403.062717 -403.061772 -403.104748  33.234 -1877.838880 -1890.180727 -1901.442004 -1742.531625
107185  gdb_107186              CN1C2C3NC3(CO)C12       2.92666    1.421940    1.168050   1.7589   74.48 -0.2349  0.0666  0.3015  1099.3151  0.160075 -419.115879 -419.107707 -419.106762 -419.148466  31.808 -1757.160742 -1768.919006 -1779.587286 -1627.738266
107186  gdb_107187              CN1C2C3OC3(CO)C12       2.99845    1.412410    1.171660   1.0092   70.65 -0.2360  0.0570  0.2930  1085.3190  0.146774 -438.993080 -438.984888 -438.983944 -439.025707  31.515 -1692.374203 -1703.231363 -1713.307275 -1569.714391
107187  gdb_107188              COC12CC1C1C(C)C21       3.38665    1.208110    1.124380   1.2919   82.15 -0.2005  0.0779  0.2784  1206.8420  0.181286 -386.995641 -386.986652 -386.985708 -387.029266  34.518 -1978.918657 -1991.942607 -2003.797507 -1837.392788
107188  gdb_107189              COC12CC1C1C(O)C21       3.47865    1.228080    1.142270   1.8417   75.17 -0.2015  0.0707  0.2722  1144.8841  0.157622 -422.925182 -422.916578 -422.915634 -422.958227  33.221 -1798.371768 -1809.859575 -1820.528483 -1669.596881
107189  gdb_107190                COC12CC1C1C2N1C       3.39355    1.188930    1.043040   1.0061   80.21 -0.2020  0.0761  0.2781  1238.2800  0.168889 -403.039005 -403.030226 -403.029282 -403.072177  33.855 -1857.525786 -1869.792332 -1881.054236 -1722.093029
107190  gdb_107191              COC12CC1N1C(C)C21       3.56787    1.228260    1.127890   0.4538   78.73 -0.2124  0.0619  0.2744  1178.4040  0.169495 -403.033376 -403.024520 -403.023576 -403.066935  33.667 -1853.993538 -1866.211766 -1877.473670 -1718.803627
107191  gdb_107192              OCC12CC1C1C(O)C21       2.97000    1.202660    1.139920   2.4876   75.25 -0.2095  0.0657  0.2752  1164.9090  0.158529 -422.935753 -422.927213 -422.926268 -422.968860  33.291 -1805.005166 -1816.533133 -1827.201414 -1676.269184
107192  gdb_107193              OCC12CN1C1C(O)C21       3.53149    1.239750    1.141580   2.1119   71.34 -0.2273  0.0548  0.2821  1114.2889  0.147206 -438.977069 -438.968856 -438.967911 -439.009752  32.076 -1682.327156 -1693.171139 -1703.246424 -1559.702485
107193  gdb_107194              OCC12NC1C1C(O)C21       3.82181    1.152790    1.109960   3.9403   71.08 -0.2148  0.0475  0.2623  1142.5501  0.147853 -438.984754 -438.976844 -438.975900 -439.017038  31.473 -1687.149563 -1698.183681 -1708.259593 -1564.274515
107194  gdb_107195              OCC12OC1C1C(O)C21       3.46311    1.214430    1.145000   3.1413   67.63 -0.2335  0.0421  0.2756  1112.5848  0.134398 -458.865881 -458.857739 -458.856795 -458.898659  31.457 -1624.826624 -1634.826607 -1644.309523 -1508.999130
107195  gdb_107196                CCC12CC1C1CC1C2       3.59227    1.187080    1.064260   0.3101   88.19 -0.2361  0.0824  0.3185  1254.3395  0.207441 -351.144289 -351.135882 -351.134938 -351.176974  34.154 -2208.529848 -2223.696741 -2236.737633 -2053.299182
107196  gdb_107197                CCC12CC1C1CC1O2       3.62425    1.271370    1.128090   1.2527   81.44 -0.2291  0.0794  0.3085  1177.9872  0.182938 -387.064366 -387.056174 -387.055229 -387.096915  32.890 -2022.044214 -2035.568287 -2047.422560 -1879.843144
107197  gdb_107198                CCC12CC1C1CN1C2       3.62907    1.209990    1.083220   1.4867   84.74 -0.2171  0.0797  0.2968  1220.9191  0.195798 -367.181004 -367.172737 -367.171792 -367.213595  33.201 -2082.964670 -2097.330233 -2109.777502 -1934.052391
107198  gdb_107199                CCC12CC1C1OC1C2       3.66870    1.217510    1.088370   1.8869   80.99 -0.2486  0.0815  0.3301  1195.1431  0.183387 -387.074994 -387.066875 -387.065931 -387.107501  32.448 -2028.713379 -2042.283261 -2054.138161 -1886.485954
107199  gdb_107200                CCC12CC1N1CC1C2       3.73003    1.198310    1.078700   1.4922   84.74 -0.2248  0.0848  0.3095  1223.4382  0.195622 -367.179811 -367.171521 -367.170577 -367.212463  33.272 -2082.216052 -2096.567182 -2109.015078 -1933.342051
107200  gdb_107201                CCC12CC3CC3C1O2       3.81318    1.218060    1.106110   1.7809   81.06 -0.2495  0.0821  0.3316  1195.3565  0.183309 -387.078965 -387.070769 -387.069825 -387.111653  32.619 -2031.205217 -2044.726781 -2056.581681 -1889.091372
107201  gdb_107202                CCC12CC3NC3C1N2       3.76092    1.222530    1.100830   2.9313   81.20 -0.2267  0.0704  0.2971  1189.6957  0.185049 -383.236599 -383.228554 -383.227610 -383.269084  32.228 -1969.246861 -1982.862552 -1994.717452 -1826.645441
107202  gdb_107203                CCC12CC3NC3C1O2       3.86550    1.224780    1.105550   3.0516   77.89 -0.2368  0.0711  0.3079  1174.9200  0.171641 -403.114009 -403.105921 -403.104976 -403.146652  31.865 -1904.591471 -1917.291626 -1928.552903 -1768.826762
107203  gdb_107204                CCC12CC3OC3C1N2       3.78737    1.231250    1.106910   2.4414   77.15 -0.2350  0.0667  0.3017  1166.3258  0.172252 -403.120340 -403.112381 -403.111437 -403.152798  31.486 -1908.564231 -1921.345334 -1932.607238 -1772.683432
107204  gdb_107205                CCC12CC3OC3C1O2       3.89068    1.236010    1.113560   3.2504   73.82 -0.2578  0.0600  0.3178  1150.0099  0.158869 -422.997926 -422.989938 -422.988994 -423.030529  31.075 -1844.019283 -1855.893636 -1866.562544 -1714.967037
107205  gdb_107206                CCC12CN3CC3C1N2       3.75311    1.219310    1.097240   0.2265   81.17 -0.2155  0.0649  0.2803  1194.1553  0.184427 -383.225094 -383.216952 -383.216008 -383.257693  32.356 -1962.027370 -1975.582192 -1987.437092 -1819.497486
107206  gdb_107207                CCC12CN3CC3C1O2       3.86876    1.238050    1.123480   1.3219   77.71 -0.2227  0.0676  0.2903  1163.8712  0.171612 -403.114123 -403.106065 -403.105120 -403.146718  31.658 -1904.663007 -1917.381987 -1928.643264 -1768.868177
107207  gdb_107208                COC12CC1C1CC1C2       3.77084    1.245510    1.116190   0.8533   81.37 -0.2405  0.0838  0.3243  1174.0495  0.183330 -387.058370 -387.050203 -387.049259 -387.090795  32.686 -2018.281670 -2031.821431 -2043.676331 -1876.002789
107208  gdb_107209                COC12CC1C1CN1C2       3.82494    1.267240    1.135180   1.9210   77.96 -0.2221  0.0759  0.2980  1142.3486  0.171739 -403.094126 -403.086101 -403.085157 -403.126485  31.697 -1892.114710 -1904.854398 -1916.116302 -1756.171788
107209  gdb_107210                COC12CC1C1NC1C2       3.82730    1.266640    1.133220   1.0938   78.20 -0.2341  0.0736  0.3077  1141.0211  0.172042 -403.103416 -403.095441 -403.094497 -403.135687  31.764 -1897.944269 -1910.715332 -1921.977236 -1761.946126
107210  gdb_107211                COC12CC1C1OC1C2       3.85498    1.277710    1.142000   1.2285   74.23 -0.2490  0.0768  0.3258  1116.1641  0.159245 -422.988619 -422.980734 -422.979790 -423.020860  30.998 -1838.179056 -1850.118043 -1860.786951 -1708.899652
107211  gdb_107212                COC12CC1N1CC1C2       3.91078    1.260230    1.132150   2.3614   77.99 -0.2264  0.0802  0.3067  1143.2384  0.171493 -403.093219 -403.085168 -403.084224 -403.125604  31.807 -1891.545559 -1904.268932 -1915.530836 -1755.618952
107212  gdb_107213                OCC12CC1C1CC1C2       3.66481    1.196950    1.071480   1.5125   81.38 -0.2408  0.0736  0.3144  1195.8563  0.183974 -387.064854 -387.056642 -387.055698 -387.097484  32.859 -2022.350438 -2035.861962 -2047.716862 -1880.200197
107213  gdb_107214                OCC12CC1C1CC1O2       3.65559    1.287330    1.133570   2.4045   74.04 -0.2380  0.0721  0.3101  1119.8570  0.159836 -422.985602 -422.977740 -422.976796 -423.017985  31.335 -1836.285862 -1848.239281 -1858.908189 -1707.095564
107214  gdb_107215                OCC12CC1C1CN1C2       3.69922    1.221820    1.091720   1.9635   77.92 -0.2180  0.0665  0.2844  1162.0912  0.172361 -403.101395 -403.093331 -403.092386 -403.133936  31.880 -1896.676073 -1909.391288 -1920.652564 -1760.847357
107215  gdb_107216                OCC12CC1C1NC1C2       3.69902    1.212580    1.083470   1.9741   77.71 -0.2359  0.0721  0.3080  1163.5740  0.172967 -403.111893 -403.103985 -403.103040 -403.144220  31.780 -1903.263662 -1916.076769 -1927.338045 -1767.300660
107216  gdb_107217                OCC12CC1C1OC1C2       3.72330    1.223540    1.091590   1.1732   73.74 -0.2516  0.0751  0.3267  1138.4201  0.160216 -422.997136 -422.989329 -422.988384 -423.029419  30.991 -1843.523551 -1855.511483 -1866.179763 -1714.270502
107217  gdb_107218                OCC12CC1N1CC1C2       3.80282    1.209600    1.086700   1.3918   77.94 -0.2261  0.0693  0.2954  1164.4322  0.172203 -403.100195 -403.092117 -403.091173 -403.132742  31.953 -1895.923062 -1908.629492 -1919.891396 -1760.098112
107218  gdb_107219                OCC12CC3CC3C1N2       3.83168    1.194900    1.085810   2.3184   77.02 -0.2327  0.0721  0.3048  1169.6226  0.173149 -403.112113 -403.104194 -403.103250 -403.144660  31.677 -1903.401714 -1916.207918 -1927.469822 -1767.576764
107219  gdb_107220                OCC12CC3CC3C1O2       3.89532    1.223480    1.113370   1.8417   73.69 -0.2509  0.0726  0.3235  1137.7854  0.160274 -423.000262 -422.992434 -422.991490 -423.032711  31.029 -1845.485144 -1857.459898 -1868.128806 -1716.336261
107220  gdb_107221                OCC12CC3NC3C1N2       3.87710    1.223320    1.111060   3.5142   73.72 -0.2345  0.0660  0.3004  1130.8625  0.162180 -419.159470 -419.151809 -419.150865 -419.191793  30.518 -1784.514487 -1796.593408 -1807.262316 -1654.926348
107221  gdb_107222                OCC12CC3NC3C1O2       3.95031    1.230590    1.112710   3.1008   70.53 -0.2420  0.0651  0.3070  1117.2712  0.148612 -439.035452 -439.027730 -439.026785 -439.067874  30.264 -1718.963014 -1730.115104 -1740.190389 -1596.174563
107222  gdb_107223                OCC12CC3OC3C1N2       3.89791    1.232610    1.116230   2.2078   69.74 -0.2415  0.0595  0.3010  1108.1674  0.149348 -439.042828 -439.035249 -439.034305 -439.075111  29.800 -1723.591520 -1734.833344 -1744.909256 -1600.715846
107223  gdb_107224                OCC12CC3OC3C1O2       3.97284    1.242320    1.120190   2.6241   66.53 -0.2586  0.0523  0.3109  1092.8490  0.135802 -458.919081 -458.911452 -458.910508 -458.951473  29.491 -1658.210103 -1668.531998 -1678.014914 -1542.140391
107224  gdb_107225                OCC12CN1C1CC1C2       3.72388    1.240050    1.101740   0.9067   77.74 -0.2276  0.0676  0.2952  1155.6301  0.172132 -403.101631 -403.093547 -403.092603 -403.134191  32.039 -1896.824165 -1909.526830 -1920.788734 -1761.007372
107225  gdb_107226                OCC12CN3CC3C1N2       3.88282    1.215280    1.102820   1.7444   73.75 -0.2214  0.0582  0.2795  1138.2095  0.161406 -419.147084 -419.139293 -419.138349 -419.179585  30.744 -1776.742160 -1788.739505 -1799.408413 -1647.265718
107226  gdb_107227                OCC12CN3CC3C1O2       3.95287    1.243130    1.129800   1.5389   70.42 -0.2273  0.0585  0.2858  1107.3165  0.148487 -439.034869 -439.027153 -439.026208 -439.067283  30.115 -1718.597176 -1729.753031 -1739.828316 -1595.803705
107227  gdb_107228                CC12CC1C1CC21CO       2.79887    1.428490    1.103010   1.6852   82.18 -0.1986  0.0719  0.2705  1166.7146  0.181472 -387.015723 -387.006688 -387.005743 -387.049153  35.121 -1991.520293 -2004.515377 -2016.369650 -1849.872059
107228  gdb_107229                CC12CC1C1NC21CO       2.87110    1.412840    1.099590   1.3723   78.46 -0.1992  0.0559  0.2551  1153.2685  0.170110 -403.059035 -403.050103 -403.049159 -403.092449  34.361 -1870.094792 -1882.265329 -1893.527233 -1734.813891
107229  gdb_107230                CC12CC1C1OC21CO       2.93482    1.429750    1.116400   2.0672   74.58 -0.2294  0.0616  0.2910  1127.5813  0.157777 -422.948827 -422.940315 -422.939371 -422.981583  33.205 -1813.209218 -1824.754756 -1835.423664 -1684.252981
107230  gdb_107231                CC12CC1N1CC21CO       2.84153    1.489360    1.149090   2.6055   78.16 -0.2215  0.0662  0.2877  1119.2714  0.170631 -403.060279 -403.051808 -403.050864 -403.092935  33.546 -1870.875413 -1883.335232 -1894.597136 -1735.118861
107231  gdb_107232                CC12CN1C1CC21CO       2.88831    1.441670    1.116140   2.5908   78.61 -0.2108  0.0675  0.2783  1138.6237  0.169777 -403.056523 -403.047631 -403.046687 -403.089852  34.265 -1868.518489 -1880.714126 -1891.976031 -1733.184251
107232  gdb_107233                CC12NC1C1CC21CO       2.85258    1.427650    1.107050   2.7755   79.00 -0.1980  0.0699  0.2679  1145.9971  0.169871 -403.058248 -403.049341 -403.048397 -403.091586  34.363 -1869.600942 -1881.787167 -1893.049071 -1734.272351
107233  gdb_107234                CC12NC1C1NC21CO       2.92578    1.406590    1.096310   2.3995   75.35 -0.1952  0.0547  0.2500  1137.5350  0.158310 -419.090613 -419.081822 -419.080877 -419.123897  33.658 -1741.306100 -1752.675935 -1763.344216 -1612.320997
107234  gdb_107235                CC12NC1C1OC21CO       3.00595    1.421060    1.112360   3.2385   71.45 -0.2215  0.0544  0.2759  1112.5701  0.145945 -438.980374 -438.971954 -438.971010 -439.013105  32.528 -1684.401073 -1695.115162 -1705.191074 -1561.806523
107235  gdb_107236                CC12OC1C1CC21CO       2.47277    1.607340    1.173360   1.4699   74.78 -0.2284  0.0622  0.2906  1092.3861  0.157424 -422.949334 -422.940610 -422.939666 -422.982567  33.533 -1813.527365 -1824.939872 -1835.608780 -1684.870450
107236  gdb_107237                CC12OC1C1NC21CO       2.97279    1.401340    1.096370   2.6681   71.36 -0.2146  0.0496  0.2642  1121.5561  0.145501 -438.978073 -438.969304 -438.968360 -439.011453  33.028 -1682.957175 -1693.452263 -1703.528175 -1560.769878
107237  gdb_107238                CC12OC1C1OC21CO       3.05761    1.413840    1.110120   2.4765   67.52 -0.2502  0.0418  0.2920  1098.0671  0.133134 -458.866041 -458.857663 -458.856719 -458.898828  31.883 -1624.927025 -1634.778917 -1644.261833 -1509.105179
107238  gdb_107239                CCC12CC1C1CC21C       2.73780    1.406570    1.085290   0.5053   89.03 -0.1991  0.0912  0.2903  1229.9191  0.205075 -351.094672 -351.085522 -351.084578 -351.128061  36.328 -2177.394734 -2192.095387 -2205.136279 -2022.605834
107239  gdb_107240                CCC12CC1C1CC21O       2.38681    1.666030    1.217170   1.1255   81.76 -0.2055  0.0711  0.2766  1113.8142  0.181362 -387.018540 -387.009712 -387.008768 -387.051469  35.207 -1993.287986 -2006.412964 -2018.267864 -1851.325370
107240  gdb_107241                CCC12CC1C1NC21C       2.78788    1.408240    1.090290   1.8164   85.80 -0.1979  0.0826  0.2805  1208.2442  0.193517 -367.137811 -367.128791 -367.127847 -367.171106  35.556 -2055.860674 -2069.753723 -2082.201619 -1907.390162
107241  gdb_107242                CCC12CC1C1OC21C       2.82255    1.405700    1.091770   2.0191   81.75 -0.2201  0.0721  0.2923  1191.2719  0.180755 -387.025628 -387.016668 -387.015723 -387.058935  34.906 -1997.735770 -2010.777917 -2022.632189 -1856.010352
107242  gdb_107243                CCC12CC1N1CC21C       2.82582    1.418370    1.097710   1.7033   85.40 -0.2113  0.0797  0.2911  1201.8461  0.193387 -367.135795 -367.126773 -367.125829 -367.169186  35.467 -2054.595615 -2068.487410 -2080.935306 -1906.185344
107243  gdb_107244                CCC12CN1C1CC21C       2.79530    1.449610    1.109020   1.5888   85.52 -0.2111  0.0800  0.2911  1194.1331  0.193423 -367.136208 -367.127217 -367.126272 -367.169448  35.459 -2054.854777 -2068.766024 -2081.213292 -1906.349752
107244  gdb_107245                CCC12CN1C1CC21O       2.41629    1.729140    1.253260   2.5642   78.24 -0.2160  0.0653  0.2813  1075.8867  0.169699 -403.058916 -403.050220 -403.049276 -403.091761  34.335 -1870.020118 -1882.338747 -1893.600651 -1734.382165
107245  gdb_107246                CCC12NC1C1CC21C       2.80041    1.412900    1.097110   1.8968   85.76 -0.1975  0.0763  0.2738  1206.2531  0.193535 -367.138174 -367.129149 -367.128205 -367.171521  35.561 -2056.088459 -2069.978371 -2082.426267 -1907.650578
107246  gdb_107247                CCC12NC1C1CC21O       2.43668    1.662040    1.208280   1.0679   78.53 -0.2046  0.0688  0.2734  1098.8596  0.169913 -403.061140 -403.052457 -403.051512 -403.094001  34.391 -1871.415698 -1883.742485 -1895.003761 -1735.787785
107247  gdb_107248                CCC12NC1C1NC21C       2.85455    1.407670    1.094680   3.1140   82.61 -0.1925  0.0720  0.2645  1190.1224  0.181581 -383.170002 -383.161029 -383.160085 -383.203362  34.963 -1927.456644 -1940.490006 -1952.344906 -1785.404295
107248  gdb_107249                CCC12NC1C1OC21C       2.89378    1.403650    1.094570   3.5473   78.56 -0.2124  0.0640  0.2764  1174.3038  0.168811 -403.057713 -403.048779 -403.047835 -403.091148  34.307 -1869.265225 -1881.434507 -1892.696411 -1733.997502
107249  gdb_107250                CCC12OC1C1CC21C       2.45720    1.568760    1.189520   1.8927   81.72 -0.2206  0.0690  0.2896  1143.8912  0.180627 -387.026959 -387.017935 -387.016991 -387.060405  34.976 -1998.570984 -2011.572971 -2023.427871 -1856.932790
107250  gdb_107251                CCC12OC1C1CC21O       2.47504    1.652150    1.203100   1.1077   74.50 -0.2274  0.0600  0.2874  1087.0628  0.157166 -422.947905 -422.939283 -422.938339 -422.980789  33.729 -1812.630655 -1824.107167 -1834.776075 -1683.754739
107251  gdb_107252                CCC12OC1C1NC21C       2.48716    1.577140    1.183810   3.3530   78.62 -0.2132  0.0624  0.2757  1127.9072  0.168841 -403.058556 -403.049634 -403.048690 -403.091964  34.279 -1869.794215 -1881.971027 -1893.232931 -1734.509550
107252  gdb_107253                CCC12OC1C1OC21C       2.51499    1.583240    1.181240   3.3198   74.69 -0.2427  0.0502  0.2929  1111.8899  0.156082 -422.944632 -422.935766 -422.934822 -422.978064  33.613 -1810.576818 -1821.900218 -1832.569126 -1682.044777
107253  gdb_107254                COC12CC1C1CC21C       2.73656    1.535380    1.154760   0.9048   82.45 -0.1925  0.0903  0.2828  1144.0340  0.180894 -387.006975 -386.998030 -386.997086 -387.040306  34.858 -1986.030844 -1999.082404 -2010.937304 -1844.320487
107254  gdb_107255                COC12CC1C1CC21O       2.47002    1.747570    1.262180   0.3842   74.85 -0.2063  0.0705  0.2768  1048.0330  0.157379 -422.931254 -422.922667 -422.921723 -422.963916  33.679 -1802.182003 -1813.680478 -1824.349386 -1673.166780
107255  gdb_107256                COC12CC1C1NC21C       2.52017    1.646020    1.210850   1.2712   79.11 -0.2037  0.0820  0.2857  1097.9266  0.169337 -403.052128 -403.043280 -403.042336 -403.085268  34.136 -1865.760587 -1877.983835 -1889.245739 -1730.307749
107256  gdb_107257                COC12CC1C1OC21C       2.81704    1.531460    1.158670   2.1644   75.13 -0.2104  0.0705  0.2809  1108.0129  0.156588 -422.936196 -422.927435 -422.926491 -422.969519  33.451 -1805.283152 -1816.672440 -1827.341349 -1676.682713
107257  gdb_107258                COC12CC1N1CC21C       2.82599    1.547860    1.167270   1.7831   78.96 -0.2048  0.0808  0.2856  1116.8128  0.169102 -403.047578 -403.038748 -403.037804 -403.080839  34.036 -1862.905421 -1875.139964 -1886.401868 -1727.528512
107258  gdb_107259                OCC12CC1C1CC21O       2.44606    1.731180    1.242180   2.6808   74.68 -0.2040  0.0601  0.2641  1049.6763  0.158041 -422.941509 -422.932940 -422.931996 -422.974319  33.705 -1808.617107 -1820.126878 -1830.795786 -1679.694756
107259  gdb_107260                OCC12CN1C1CC21O       2.45641    1.800230    1.262130   4.1006   71.18 -0.2250  0.0526  0.2776  1019.2542  0.146780 -438.981404 -438.973283 -438.972339 -439.013611  32.424 -1685.047408 -1695.949122 -1706.025034 -1562.124042
107260  gdb_107261                OCC12NC1C1CC21O       2.93041    1.429450    1.122730   1.1141   71.20 -0.2077  0.0585  0.2661  1098.9865  0.146729 -438.983013 -438.974610 -438.973666 -439.015684  32.935 -1686.057070 -1696.781826 -1706.857738 -1563.424868
107261  gdb_107262                OCC12OC1C1CC21O       2.50446    1.732220    1.230860   2.1615   67.28 -0.2368  0.0452  0.2820  1019.7650  0.134340 -458.868952 -458.860874 -458.859930 -458.901230  31.847 -1626.753704 -1636.793848 -1646.276764 -1510.612456
107262  gdb_107263                CCC12CC1C1CC2C1       3.06469    1.372220    1.233560   0.1827   88.64 -0.2412  0.0916  0.3328  1156.7607  0.208261 -351.124005 -351.116083 -351.115138 -351.156161  32.951 -2195.801456 -2211.272690 -2224.312955 -2040.238837
107263  gdb_107264                CCC12CC1C1CC2O1       3.11828    1.392720    1.245220   1.5605   80.98 -0.2399  0.0875  0.3274  1117.1819  0.183995 -387.043000 -387.035197 -387.034253 -387.075197  31.717 -2008.636856 -2022.405031 -2034.259931 -1866.214904
107264  gdb_107265                CCC12CN1C1CC2C1       2.82361    1.611180    1.315810   1.4136   84.91 -0.2239  0.0949  0.3188  1077.4239  0.196780 -367.160806 -367.153112 -367.152168 -367.192792  32.046 -2070.290243 -2085.015369 -2097.463265 -1920.998322
107265  gdb_107266                CCC12NC1C1CC2O1       3.23723    1.388990    1.259010   1.5359   77.55 -0.2288  0.0732  0.3020  1094.4647  0.172395 -403.085142 -403.077447 -403.076503 -403.117309  30.977 -1886.477169 -1899.423935 -1910.685839 -1750.413765
107266  gdb_107267                CCC12OC1C1CC2C1       2.88636    1.557810    1.291080   1.8457   80.70 -0.2448  0.0837  0.3285  1076.8503  0.184084 -387.052597 -387.044897 -387.043953 -387.084651  31.485 -2014.659060 -2028.491868 -2040.346769 -1872.147374
107267  gdb_107268                CCC12OC1C1CC2O1       3.32057    1.388520    1.272430   0.3294   73.52 -0.2358  0.0726  0.3084  1075.3258  0.159584 -422.969264 -422.961622 -422.960678 -423.001479  30.343 -1826.033620 -1838.125091 -1848.793999 -1696.737900
107268  gdb_107269                COC12CC1C1CC2C1       3.18907    1.458120    1.300540   0.9351   81.94 -0.2416  0.0988  0.3404  1078.8946  0.184191 -387.037557 -387.029843 -387.028898 -387.069557  31.450 -2005.221325 -2019.045348 -2030.899621 -1862.675753
107269  gdb_107270                COC12CC1C1CC2O1       3.28330    1.464680    1.307170   2.4859   74.29 -0.2384  0.0880  0.3265  1043.4883  0.159875 -422.953750 -422.946177 -422.945233 -422.985739  30.196 -1816.298445 -1828.433214 -1839.102122 -1686.860909
107270  gdb_107271                OCC12CC1C1CC2C1       3.09937    1.394550    1.247860   1.3675   81.88 -0.2496  0.0756  0.3252  1098.4657  0.184867 -387.044594 -387.036887 -387.035943 -387.076679  31.605 -2009.637106 -2023.465521 -2035.320421 -1867.144872
107271  gdb_107272                OCC12CC1C1CC2O1       3.13834    1.423260    1.263570   1.1387   74.13 -0.2415  0.0704  0.3118  1056.9203  0.160603 -422.963815 -422.956228 -422.955283 -422.995915  30.383 -1822.614323 -1834.740307 -1845.408588 -1693.246440
107272  gdb_107273                OCC12CN1C1CC2C1       2.95446    1.630560    1.407720   2.4383   77.45 -0.2411  0.0831  0.3242   999.8407  0.173869 -403.085591 -403.078323 -403.077379 -403.117356  30.136 -1886.758921 -1899.973633 -1911.235537 -1750.443258
107273  gdb_107274                OCC12NC1C1CC2C1       3.23159    1.389310    1.259650   2.7640   78.53 -0.2237  0.0658  0.2894  1076.9046  0.173280 -403.087183 -403.079592 -403.078647 -403.119225  30.840 -1887.757915 -1900.769942 -1912.031218 -1751.616072
107274  gdb_107275                OCC12NC1C1CC2O1       3.27286    1.413020    1.273380   2.1453   70.87 -0.2329  0.0607  0.2935  1036.7782  0.148931 -439.004863 -438.997385 -438.996440 -439.036937  29.648 -1699.768141 -1711.073343 -1721.148628 -1576.761317
107275  gdb_107276                OCC12OC1C1CC2C1       2.93559    1.599640    1.318480   1.6125   74.05 -0.2485  0.0601  0.3085  1017.3568  0.160523 -422.972460 -422.964893 -422.963949 -423.004538  30.258 -1828.039139 -1840.177673 -1850.846581 -1698.657450
107276  gdb_107277                OCC12OC1C1CC2O1       3.36329    1.401240    1.279040   1.3340   66.35 -0.2424  0.0606  0.3030  1021.0892  0.136486 -458.890080 -458.882782 -458.881838 -458.922087  28.803 -1640.011714 -1650.541315 -1660.024231 -1523.700411
107277  gdb_107278                CCC12CC1C1CCC21       3.12410    1.274320    1.114350   0.2854   88.82 -0.2263  0.0824  0.3087  1227.7380  0.206767 -351.110307 -351.101839 -351.100895 -351.143204  34.090 -2187.205837 -2202.334452 -2215.375344 -2032.108203
107278  gdb_107279                CCC12CC1C1COC21       3.25200    1.294670    1.139760   1.7585   81.77 -0.2382  0.0675  0.3057  1176.7543  0.183051 -387.033724 -387.025516 -387.024572 -387.066514  32.328 -2002.816083 -2016.330117 -2028.185017 -1860.766243
107279  gdb_107280                CCC12CC1C1OCC21       3.25276    1.286460    1.128890   2.0050   81.51 -0.2384  0.0658  0.3042  1176.5012  0.182993 -387.033738 -387.025549 -387.024604 -387.066476  32.338 -2002.824868 -2016.350824 -2028.205097 -1860.742398
107280  gdb_107281                CCC12CN1C1COC21       3.37497    1.302610    1.152070   0.5041   78.12 -0.2280  0.0525  0.2806  1151.8973  0.171266 -403.071642 -403.063547 -403.062603 -403.104382  31.571 -1878.005798 -1890.701560 -1901.963464 -1742.301956
107281  gdb_107282                CCC12NC1C1COC21       3.27269    1.335940    1.165170   2.9449   78.51 -0.2232  0.0628  0.2860  1141.9972  0.171490 -403.071580 -403.063495 -403.062551 -403.104292  31.560 -1877.966892 -1890.668929 -1901.930833 -1742.245481
107282  gdb_107283                CCC12NC1C1OCC21       3.42242    1.282140    1.140070   3.2544   78.25 -0.2237  0.0635  0.2873  1154.0499  0.171501 -403.071405 -403.063349 -403.062405 -403.104047  31.544 -1877.857078 -1890.577313 -1901.839217 -1742.091741
107283  gdb_107284                CCC12OC1C1CCC21       3.37016    1.251480    1.154860   1.7356   81.71 -0.2440  0.0775  0.3215  1185.9632  0.182432 -387.039577 -387.031233 -387.030289 -387.072586  32.693 -2006.488893 -2019.917586 -2031.772486 -1864.576478
107284  gdb_107285                CCC12OC1C1COC21       3.32992    1.363150    1.186690   2.6549   74.64 -0.2391  0.0540  0.2931  1113.7347  0.158731 -422.957943 -422.949916 -422.948972 -422.990708  30.861 -1818.929590 -1830.779470 -1841.448378 -1689.979001
107285  gdb_107286                CCC12OC1C1OCC21       3.53930    1.252800    1.161320   3.1113   74.35 -0.2405  0.0566  0.2971  1140.5082  0.158702 -422.957109 -422.949121 -422.948177 -422.989810  30.853 -1818.406248 -1830.280601 -1840.949509 -1689.415498
107286  gdb_107287                COC12CC1C1CCC21       3.30260    1.321290    1.167340   0.9205   81.81 -0.2304  0.0852  0.3157  1151.4934  0.182705 -387.023675 -387.015438 -387.014493 -387.056380  32.587 -1996.510245 -2010.006081 -2021.860353 -1854.407067
107287  gdb_107288                COC12CC1C1COC21       3.45095    1.338130    1.192070   0.8022   74.75 -0.2362  0.0662  0.3024  1102.8663  0.158968 -422.946387 -422.938403 -422.937459 -422.978974  30.839 -1811.678096 -1823.554959 -1834.223867 -1682.615810
107288  gdb_107289                COC12CC1C1OCC21       3.45066    1.333220    1.183570   1.7420   74.58 -0.2410  0.0660  0.3070  1100.8948  0.158939 -422.946438 -422.938491 -422.937547 -422.978975  30.811 -1811.710099 -1823.610180 -1834.279088 -1682.616438
107289  gdb_107290                COC12CC1N1CCC21       3.45015    1.326440    1.179430   2.2699   78.46 -0.2099  0.0735  0.2834  1126.2558  0.171105 -403.059612 -403.051510 -403.050566 -403.092274  31.615 -1870.456864 -1883.148234 -1894.410138 -1734.704077
107290  gdb_107291                OCC12CC1C1CCC21       3.20631    1.264140    1.113140   1.4844   81.58 -0.2334  0.0710  0.3045  1178.4428  0.183571 -387.031688 -387.023509 -387.022565 -387.064396  32.674 -2001.538474 -2015.070706 -2026.925606 -1859.437179
107291  gdb_107292                OCC12CC1C1COC21       3.32382    1.291810    1.141150   2.5614   74.51 -0.2432  0.0611  0.3042  1125.0274  0.159869 -422.954789 -422.946875 -422.945930 -422.987395  30.890 -1816.950427 -1828.871215 -1839.539496 -1687.900064
107292  gdb_107293                OCC12CC1C1OCC21       3.32904    1.280810    1.129170   0.9488   74.35 -0.2434  0.0580  0.3014  1125.7268  0.159842 -422.954907 -422.947024 -422.946080 -422.987442  30.880 -1817.024473 -1828.964714 -1839.633622 -1687.929557
107293  gdb_107294                OCC12CN1C1CCC21       3.31260    1.309680    1.212570   1.8153   77.71 -0.2260  0.0673  0.2933  1114.4724  0.172207 -403.073247 -403.065345 -403.064401 -403.105601  31.620 -1879.012950 -1891.829821 -1903.091725 -1743.066890
107294  gdb_107295                OCC12CN1C1COC21       3.44357    1.300950    1.153330   1.2256   70.94 -0.2366  0.0437  0.2802  1099.9733  0.148003 -438.991210 -438.983389 -438.982444 -439.023828  30.161 -1691.200761 -1702.290727 -1712.366012 -1568.535302
107295  gdb_107296                OCC12NC1C1CCC21       4.02354    1.183370    1.099130   2.2103   78.28 -0.2197  0.0571  0.2768  1168.6573  0.172291 -403.074497 -403.066504 -403.065559 -403.106876  31.800 -1879.797336 -1892.557104 -1903.818380 -1743.866964
107296  gdb_107297                OCC12NC1C1COC21       3.33566    1.340070    1.168230   3.2330   71.32 -0.2355  0.0535  0.2890  1089.3948  0.148264 -438.991575 -438.983788 -438.982844 -439.024072  30.118 -1691.429802 -1702.541104 -1712.617016 -1568.688414
107297  gdb_107298                OCC12NC1C1OCC21       3.49620    1.280010    1.140720   2.2066   71.18 -0.2339  0.0529  0.2868  1102.8646  0.148307 -438.991490 -438.983749 -438.982805 -439.023893  30.081 -1691.376463 -1702.516631 -1712.592543 -1568.576090
107298  gdb_107299                OCC12OC1C1CCC21       3.41179    1.273260    1.166140   1.4659   74.92 -0.2474  0.0603  0.3076  1126.7788  0.158948 -422.958267 -422.950127 -422.949183 -422.991048  31.429 -1819.132903 -1830.911875 -1841.580783 -1690.192354
107299  gdb_107300                OCC12OC1C1COC21       3.42334    1.357350    1.187520   3.1088   67.43 -0.2455  0.0445  0.2900  1064.5719  0.135592 -458.877677 -458.869990 -458.869046 -458.910258  29.327 -1632.228720 -1642.514220 -1651.997136 -1516.277607
107300  gdb_107301                OCC12OC1C1OCC21       3.57822    1.277820    1.173070   3.2836   67.61 -0.2419  0.0488  0.2907  1080.7974  0.135125 -458.875896 -458.868078 -458.867133 -458.908477  29.623 -1631.111127 -1641.314423 -1650.796711 -1515.160014
107301  gdb_107302               CC1=CC2CC2(CO)C1       2.74700    1.232770    1.030920   1.3181   84.46 -0.2193  0.0245  0.2438  1262.1609  0.182622 -387.094313 -387.085391 -387.084447 -387.127646  34.678 -2040.836226 -2053.902218 -2065.757118 -1899.127123
107302  gdb_107303               CC1=CC2NC2(CO)C1       4.06183    1.049840    0.941350   2.2435   81.03 -0.2217  0.0173  0.2390  1306.3489  0.171253 -403.134537 -403.125746 -403.124801 -403.167718  33.882 -1917.472976 -1929.731992 -1940.993269 -1782.045866
107303  gdb_107304               CC1=CC2OC2(CO)C1       2.91818    1.210460    1.013600   1.8911   76.80 -0.2366  0.0048  0.2414  1240.5338  0.158258 -423.018608 -423.009838 -423.008894 -423.051991  33.338 -1856.997424 -1868.381065 -1879.049973 -1728.434635
107304  gdb_107305               CC1=NC2CC2(CO)O1       2.72334    1.416470    1.121080   1.7826   72.34 -0.2422  0.0176  0.2598  1137.7837  0.147245 -439.088696 -439.080157 -439.079213 -439.121918  32.090 -1752.374103 -1763.013518 -1773.089430 -1630.087659
107305  gdb_107306               CCC12CC(C)=CC1N2       3.23898    1.130140    0.942640   1.8446   88.02 -0.2169  0.0141  0.2310  1350.7969  0.194476 -367.215591 -367.206443 -367.205499 -367.249281  35.301 -2104.668324 -2118.481052 -2130.928948 -1956.445678
107306  gdb_107307               CCC12CC(C)=CC1O2       3.35989    1.129880    0.947580   1.9164   84.23 -0.2315  0.0094  0.2409  1332.8969  0.181430 -387.098258 -387.089144 -387.088200 -387.131995  34.779 -2043.311749 -2056.257259 -2068.112159 -1901.856160
107307  gdb_107308               CCC12CC1C=C(C)C2       3.11329    1.129200    0.937160   0.2753   91.94 -0.2140  0.0291  0.2431  1374.9005  0.205710 -351.171370 -351.162092 -351.161148 -351.205073  36.143 -2225.523419 -2240.143752 -2253.184644 -2070.931557
107308  gdb_107309               CCC12CC1N=C(C)O2       3.06761    1.277410    1.024660   1.4534   79.80 -0.2343  0.0257  0.2600  1242.9995  0.170425 -403.167974 -403.159075 -403.158131 -403.201553  33.596 -1938.454995 -1950.646239 -1961.908144 -1803.277633
107309  gdb_107310               CCC12CC1N=C(N)O2       3.12815    1.292400    1.036440   1.7651   76.36 -0.2149  0.0552  0.2700  1203.1853  0.160042 -419.223055 -419.214514 -419.213570 -419.256059  33.125 -1824.414647 -1835.941359 -1846.610267 -1695.253842
107310  gdb_107311               COC12CC1C=C(C)C2       3.35259    1.161960    0.973380   1.2055   85.17 -0.2188  0.0248  0.2436  1298.7320  0.181646 -387.084278 -387.075238 -387.074294 -387.117730  34.656 -2034.539173 -2047.531119 -2059.386019 -1892.904744
107311  gdb_107312               NC1=NC2CC2(CO)O1       2.77058    1.430910    1.136370   1.9425   68.89 -0.2220  0.0474  0.2694  1099.2603  0.136823 -455.143662 -455.135453 -455.134509 -455.176348  31.682 -1638.261592 -1648.218904 -1657.701820 -1522.016177
107312  gdb_107313                CCC12CC1C=CC2=O       2.67642    1.593050    1.149710   3.3443   81.12 -0.2359 -0.0506  0.1853  1106.1507  0.159794 -385.918216 -385.909962 -385.909018 -385.950934  31.892 -1930.676393 -1942.384456 -1953.053364 -1801.952334
107313  gdb_107314                CCC12CN1C=CC2=O       2.67730    1.650860    1.171540   2.6782   78.04 -0.2401 -0.0520  0.1881  1074.4536  0.148100 -401.959635 -401.951544 -401.950599 -401.992234  30.946 -1808.063017 -1818.984184 -1829.059468 -1685.641659
107314  gdb_107315                CCC12NC1C=CC2=O       2.72030    1.609460    1.154810   3.5808   77.34 -0.2322 -0.0580  0.1741  1085.5469  0.148099 -401.953211 -401.945027 -401.944083 -401.985887  31.265 -1804.031899 -1814.894707 -1824.970620 -1681.658859
107315  gdb_107316                CCC12OC1C=CC2=O       2.76054    1.621510    1.159070   3.0817   73.21 -0.2417 -0.0718  0.1699  1068.1976  0.135314 -421.834109 -421.825966 -421.825022 -421.866865  30.647 -1741.565261 -1751.565244 -1761.048160 -1625.979985
107316  gdb_107317                COC12CC1C=CC2=O       2.70483    1.706490    1.200920   3.0040   74.47 -0.2301 -0.0571  0.1730  1037.1201  0.135631 -421.827168 -421.819141 -421.818197 -421.859609  30.466 -1737.209721 -1747.282495 -1756.765411 -1621.426780
107317  gdb_107318                OCC12CC1C=CC2=O       2.75261    1.640200    1.176940   4.1534   74.12 -0.2507 -0.0625  0.1882  1039.6353  0.137121 -421.842765 -421.835101 -421.834157 -421.874843  29.831 -1746.996979 -1757.297539 -1766.780455 -1630.986252
107318  gdb_107319                OCC12CN1C=CC2=O       2.76090    1.703530    1.201380   3.5983   71.12 -0.2514 -0.0640  0.1874  1007.0237  0.125395 -437.882990 -437.875491 -437.874547 -437.914936  28.873 -1623.634357 -1633.149276 -1642.039196 -1513.918173
107319  gdb_107320                OCC12NC1C=CC2=O       2.74975    1.580760    1.139070   3.2111   70.31 -0.2325 -0.0572  0.1753  1049.9450  0.124834 -437.875267 -437.867276 -437.866332 -437.907848  29.899 -1618.788105 -1627.994289 -1636.884209 -1509.470389
107320  gdb_107321                OCC12OC1C=CC2=O       2.83622    1.662630    1.178460   4.3626   66.23 -0.2519 -0.0843  0.1676  1006.6885  0.112455 -457.755176 -457.747603 -457.746659 -457.787260  28.705 -1555.700860 -1564.280791 -1572.577715 -1452.808837
107321  gdb_107322                 CC1C=CC2CC12CO       2.46210    1.535310    1.156770   1.4729   83.41 -0.2245  0.0228  0.2473  1140.6832  0.182713 -387.085283 -387.076408 -387.075464 -387.118519  34.534 -2035.169819 -2048.265305 -2060.120205 -1893.399848
107322  gdb_107323                 CC1C=CC2NC12CO       2.54526    1.542110    1.170410   2.8427   79.96 -0.2286  0.0162  0.2447  1115.5311  0.171232 -403.125272 -403.116507 -403.115563 -403.158510  33.743 -1911.659105 -1923.934436 -1935.196340 -1776.267763
107323  gdb_107324                 CC1C=CC2OC12CO       2.63023    1.556250    1.176210   1.6550   75.25 -0.2468 -0.0022  0.2446  1091.3537  0.158950 -423.013110 -423.004569 -423.003625 -423.046203  32.803 -1853.547379 -1865.074720 -1875.743628 -1724.802613
107324  gdb_107325                 CC1N=CN2CC12CO       2.24136    1.592610    1.341560   2.1199   74.75 -0.2472 -0.0006  0.2466  1066.5312  0.160077 -419.189080 -419.180619 -419.179675 -419.222141  32.279 -1803.095028 -1814.671942 -1825.340850 -1673.969991
107325  gdb_107326                 CCC12CC1C=CC2C       2.41255    1.498010    1.137750   0.2608   90.07 -0.2223  0.0231  0.2454  1202.3115  0.206103 -351.163094 -351.153980 -351.153035 -351.196567  35.879 -2220.330155 -2235.053399 -2248.093663 -2065.593966
107326  gdb_107327                 CCC12CC1C=CC2O       2.49930    1.529750    1.159130   1.5796   82.72 -0.2309  0.0081  0.2390  1145.9024  0.182745 -387.088853 -387.080018 -387.079074 -387.121992  34.607 -2037.410026 -2050.530612 -2062.385512 -1895.579187
107327  gdb_107328                 CCC12NC1C=CC2C       2.50298    1.505250    1.152160   1.5822   86.48 -0.2249  0.0163  0.2412  1175.2514  0.194770 -367.204040 -367.195095 -367.194151 -367.237332  35.043 -2097.419967 -2111.360080 -2123.807976 -1948.947573
107328  gdb_107329                 CCC12NC1C=CC2O       2.62910    1.530110    1.192420   2.4649   78.91 -0.2320  0.0026  0.2346  1112.2081  0.171717 -403.132115 -403.123567 -403.122623 -403.165075  33.387 -1915.953149 -1928.364650 -1939.626554 -1780.387360
107329  gdb_107330                 CCC12OC1C=CC2C       2.57459    1.519940    1.158480   1.7166   82.43 -0.2416  0.0031  0.2446  1153.4203  0.181977 -387.089789 -387.080854 -387.079910 -387.123376  34.405 -2037.997375 -2051.055210 -2062.910110 -1896.447660
107330  gdb_107331                 CCC12OC1C=CC2O       2.69582    1.547700    1.196570   1.9770   74.97 -0.2485 -0.0117  0.2368  1092.1081  0.158863 -423.015461 -423.006915 -423.005971 -423.048563  32.840 -1855.022653 -1866.546856 -1877.215764 -1726.283534
107331  gdb_107332                 COC12CC1C=CC2C       2.45483    1.591390    1.190350   1.0437   83.30 -0.2260  0.0190  0.2450  1131.2156  0.181936 -387.076249 -387.067332 -387.066387 -387.109529  34.442 -2029.500903 -2042.570033 -2054.424305 -1887.758543
107332  gdb_107333                 COC12CC1C=CC2O       2.52510    1.626990    1.212500   1.5136   75.92 -0.2301  0.0032  0.2333  1076.4030  0.158737 -423.001235 -422.992650 -422.991706 -423.034093  33.106 -1846.095710 -1857.595440 -1868.264348 -1717.203479
107333  gdb_107334                 OCC12CC1C=CC2O       2.60217    1.565360    1.184890   2.8425   75.89 -0.2385  0.0019  0.2403  1079.2038  0.159580 -423.009511 -423.001006 -423.000061 -423.042430  33.036 -1851.288974 -1862.838905 -1873.507186 -1722.435021
107334  gdb_107335                 OCC12NC1C=CC2O       2.70993    1.573620    1.212520   2.6156   71.75 -0.2449 -0.0081  0.2368  1047.3342  0.148837 -439.054333 -439.046235 -439.045291 -439.086913  31.577 -1730.811012 -1741.727158 -1751.803070 -1608.121707
107335  gdb_107336                 OCC12OC1C=CC2O       2.71308    1.591490    1.232450   2.8321   67.85 -0.2619 -0.0215  0.2404  1026.8896  0.135663 -458.935702 -458.927498 -458.926554 -458.968495  31.299 -1668.639930 -1678.601008 -1688.083924 -1552.821849
107336  gdb_107337                 CCC12CC1C=CCC2       3.14362    1.239200    1.038600   0.3752   90.74 -0.2190  0.0249  0.2439  1266.8537  0.207649 -351.168744 -351.160050 -351.159106 -351.201705  34.786 -2223.875581 -2238.862378 -2251.903270 -2068.818107
107337  gdb_107338                 CCC12CC1C=CCO2       3.20554    1.330650    1.100910   0.8896   83.86 -0.2170  0.0165  0.2335  1187.0434  0.182944 -387.084930 -387.076375 -387.075431 -387.117859  33.579 -2034.948309 -2048.244597 -2060.099497 -1892.985693
107338  gdb_107339                 CCC12CC1N=COC2       3.34609    1.282660    1.075210   2.2622   79.13 -0.2297  0.0191  0.2488  1180.0491  0.172294 -403.152176 -403.143781 -403.142837 -403.185152  32.162 -1928.541607 -1941.049117 -1952.311021 -1792.985858
107339  gdb_107340                 CCC12CCC=CC1N2       3.24398    1.253220    1.047650   1.5821   87.13 -0.2190  0.0089  0.2279  1240.2350  0.196319 -367.213021 -367.204421 -367.203477 -367.246045  33.966 -2103.055625 -2117.212228 -2129.660124 -1954.415059
107340  gdb_107341                 CCC12CCC=CC1O2       3.35350    1.265700    1.062650   1.6704   83.34 -0.2353  0.0040  0.2393  1215.3624  0.183302 -387.098619 -387.090059 -387.089114 -387.131703  33.380 -2043.538279 -2056.831430 -2068.685702 -1901.672927
107341  gdb_107342                 COC12CC1C=CCC2       3.25745    1.305340    1.088960   1.2115   83.89 -0.2229  0.0206  0.2435  1187.7205  0.183473 -387.083174 -387.074700 -387.073756 -387.115925  33.322 -2033.846403 -2047.193519 -2059.048419 -1891.772090
107342  gdb_107343                 COC12CC1N=COC2       2.98003    1.412260    1.261860   1.6170   72.07 -0.2291  0.0142  0.2433  1061.2581  0.148121 -439.063996 -439.055786 -439.054842 -439.096907  30.713 -1736.874631 -1747.720497 -1757.796409 -1614.393032
107343  gdb_107344                 OCC12CC1C=CCC2       3.17757    1.260680    1.051350   1.3015   83.77 -0.2215  0.0244  0.2459  1204.2196  0.184186 -387.090002 -387.081522 -387.080578 -387.122797  33.491 -2038.131034 -2051.474386 -2063.329286 -1896.084332
107344  gdb_107345                 OCC12CC1C=CCO2       3.21958    1.352550    1.109770   2.1739   76.42 -0.2271  0.0098  0.2369  1127.8340  0.160003 -423.007067 -422.998904 -422.997960 -423.039680  31.939 -1849.755342 -1861.519881 -1872.188789 -1720.709372
107345  gdb_107346                 OCC12CC1N=COC2       3.36964    1.297210    1.082880   1.3645   71.89 -0.2364  0.0139  0.2502  1121.3171  0.149091 -439.074431 -439.066350 -439.065406 -439.107180  30.697 -1743.422687 -1754.349502 -1764.425414 -1620.839432
107346  gdb_107347                 OCC12CCC=CC1N2       3.31151    1.267290    1.060750   2.1358   79.55 -0.2273  0.0027  0.2300  1176.9670  0.173405 -403.136829 -403.128644 -403.127700 -403.169556  32.254 -1918.911227 -1931.550513 -1942.812417 -1783.199228
107347  gdb_107348                 OCC12CCC=CC1O2       3.39802    1.282760    1.073910   1.6613   75.90 -0.2411 -0.0019  0.2392  1153.8723  0.160275 -423.021087 -423.012931 -423.011987 -423.053829  31.754 -1858.553019 -1870.321950 -1880.990858 -1729.587996
107348  gdb_107349               CCC12CC(=O)CC1N2       3.25841    1.161330    0.973200   1.8010   78.83 -0.2473 -0.0247  0.2226  1266.5974  0.171011 -403.166742 -403.158092 -403.157148 -403.200321  33.059 -1937.681904 -1950.029398 -1961.291302 -1802.504542
107349  gdb_107350               CCC12CC(=O)CC1O2       3.37059    1.167180    0.979140   3.1470   75.18 -0.2461 -0.0192  0.2269  1246.9777  0.158099 -423.052438 -423.043830 -423.042886 -423.086091  32.486 -1878.226053 -1889.711351 -1900.380259 -1749.832692
107350  gdb_107351               CCC12CC1CC(=N)O2       2.94696    1.303490    1.037720   3.0810   80.36 -0.2444  0.0275  0.2719  1220.3705  0.171359 -403.167138 -403.158584 -403.157640 -403.200466  32.935 -1937.930397 -1950.338133 -1961.600037 -1802.595531
107351  gdb_107352               CCC12CC1CC(=O)C2       3.15388    1.152660    0.967250   2.8816   82.30 -0.2387 -0.0154  0.2233  1291.5511  0.182364 -387.122582 -387.113796 -387.112852 -387.156207  33.908 -2058.575277 -2071.726611 -2083.581511 -1917.049408
107352  gdb_107353               CCC12CC1CC(=O)N2       3.02400    1.230200    0.999680   3.8495   79.48 -0.2344  0.0295  0.2640  1246.8874  0.171857 -403.192209 -403.183639 -403.182695 -403.225444  33.210 -1953.662675 -1966.060371 -1977.322275 -1818.269451
107353  gdb_107354               CCC12CC1CC(=O)O2       2.95707    1.304050    1.037170   4.1391   75.45 -0.2663  0.0118  0.2782  1201.0393  0.159209 -423.070065 -423.061693 -423.060749 -423.103208  31.967 -1889.287154 -1900.920544 -1911.589452 -1760.573763
107354  gdb_107355               CCC12CC1NC(=O)C2       3.32181    1.155460    0.971530   3.7172   79.06 -0.2357  0.0288  0.2645  1266.0703  0.171951 -403.190305 -403.181766 -403.180822 -403.223497  33.113 -1952.467898 -1964.885046 -1976.146950 -1817.047691
107355  gdb_107356               CCC12CC1NC(=O)N2       3.23098    1.231460    1.015820   4.0470   75.39 -0.2316  0.0513  0.2829  1213.4393  0.160666 -419.248375 -419.239928 -419.238983 -419.281357  32.772 -1840.303174 -1851.888873 -1862.557154 -1711.128564
107356  gdb_107357               CCC12CC1NC(=O)O2       3.13980    1.303930    1.050290   4.6820   71.82 -0.2505  0.0478  0.2984  1170.9930  0.148001 -439.127443 -439.119170 -439.118226 -439.160402  31.530 -1776.688195 -1787.494527 -1797.570439 -1654.236716
107357  gdb_107358               CCC12CC1OC(=N)C2       3.40762    1.158520    0.979320   3.1096   80.04 -0.2451  0.0264  0.2715  1265.8896  0.171462 -403.162852 -403.154338 -403.153394 -403.196154  32.839 -1935.240894 -1947.673729 -1958.935633 -1799.889712
107358  gdb_107359               CCC12CC1OC(=N)O2       3.20277    1.304260    1.052800   4.1193   73.17 -0.2449  0.0543  0.2992  1174.3934  0.147356 -439.093300 -439.085072 -439.084127 -439.126334  31.308 -1755.263155 -1766.097725 -1776.173010 -1632.858739
107359  gdb_107360               CCC12CC1OC(=O)C2       3.41879    1.155770    0.976400   4.3830   74.90 -0.2678  0.0106  0.2784  1246.5032  0.159263 -423.065665 -423.057318 -423.056374 -423.098809  31.893 -1886.526115 -1898.175192 -1908.844100 -1757.813351
107360  gdb_107361               CCC12CC1OC(=O)N2       3.31548    1.229110    1.016090   5.0601   71.68 -0.2504  0.0474  0.2978  1197.8670  0.147995 -439.124845 -439.116570 -439.115626 -439.157850  31.544 -1775.057926 -1785.863004 -1795.938916 -1652.635313
107361  gdb_107362               CCC12CC1OC(=O)O2       3.22336    1.302110    1.052710   5.0841   68.09 -0.2788  0.0389  0.3177  1154.2427  0.135515 -459.001935 -458.993935 -458.992990 -459.034782  30.080 -1710.201733 -1720.290823 -1729.773112 -1594.417538
107362  gdb_107363               CCC12CN1CC(=O)C2       3.23189    1.174580    0.982070   2.1637   78.82 -0.2284 -0.0238  0.2046  1259.8458  0.170533 -403.158863 -403.150229 -403.149285 -403.192364  33.075 -1932.737760 -1945.095295 -1956.357199 -1797.511453
107363  gdb_107364               COC12CC1CC(=O)C2       3.35846    1.193350    1.008280   2.4071   75.49 -0.2415 -0.0193  0.2222  1213.5050  0.158253 -423.035529 -423.027000 -423.026056 -423.068834  32.440 -1867.615504 -1879.150374 -1889.819282 -1739.003769
107364  gdb_107365               COC12CC1NC(=O)C2       3.54731    1.198000    1.012470   3.4141   72.39 -0.2411  0.0248  0.2659  1188.5468  0.147705 -439.102627 -439.094296 -439.093352 -439.135589  31.720 -1761.115931 -1771.885868 -1781.961780 -1638.666335
107365  gdb_107366               COC12CC1OC(=N)C2       3.63555    1.202580    1.020930   2.9023   73.29 -0.2484  0.0224  0.2707  1188.3072  0.147227 -439.074504 -439.066194 -439.065250 -439.107601  31.425 -1743.468496 -1754.251610 -1764.327522 -1621.103613
107366  gdb_107367               COC12CC1OC(=O)C2       3.64966    1.199920    1.017990   4.3330   68.23 -0.2619  0.0062  0.2681  1168.9672  0.135038 -458.977073 -458.968933 -458.967989 -459.010014  30.473 -1694.600605 -1704.601843 -1714.084759 -1578.875395
107367  gdb_107368               OCC12CC(=O)CC1N2       3.38290    1.154580    0.976440   1.8708   71.38 -0.2512 -0.0289  0.2223  1210.6633  0.147993 -439.088775 -439.080484 -439.079540 -439.122197  31.447 -1752.423677 -1763.218714 -1773.294626 -1630.262734
107368  gdb_107369               OCC12CC(=O)CC1O2       3.43989    1.170750    0.983370   2.8738   67.86 -0.2500 -0.0231  0.2269  1190.0827  0.134958 -458.973324 -458.965063 -458.964119 -459.006753  30.944 -1692.248073 -1702.173383 -1711.656299 -1576.829088
107369  gdb_107370               OCC12CC1CC(=N)O2       2.98625    1.310010    1.039480   1.8715   73.04 -0.2539  0.0203  0.2742  1166.2630  0.148168 -439.087468 -439.079236 -439.078291 -439.120627  31.448 -1751.603522 -1762.435583 -1772.510867 -1629.277545
107370  gdb_107371               OCC12CC1CC(=O)C2       3.19038    1.156750    0.969730   2.9214   74.99 -0.2426 -0.0194  0.2232  1235.2291  0.159138 -423.044231 -423.035761 -423.034816 -423.077595  32.486 -1873.076087 -1884.647980 -1895.316261 -1744.501375
107371  gdb_107372               OCC12CC1CC(=O)N2       3.02613    1.261720    1.013640   4.5106   72.62 -0.2352  0.0308  0.2660  1182.7484  0.148443 -439.113117 -439.104781 -439.103836 -439.146187  31.853 -1767.698501 -1778.465300 -1788.540585 -1645.316675
107372  gdb_107373               OCC12CC1CC(=O)O2       2.99592    1.310770    1.038780   3.3399   68.17 -0.2736  0.0042  0.2778  1146.9870  0.136037 -458.990432 -458.982398 -458.981453 -459.023376  30.455 -1702.983497 -1713.051252 -1722.533540 -1587.260170
107373  gdb_107374               OCC12CC1NC(=O)C2       3.37943    1.165750    0.978720   4.4217   72.27 -0.2374  0.0285  0.2659  1206.8158  0.148465 -439.110223 -439.101885 -439.100941 -439.143333  31.811 -1765.882490 -1776.648034 -1786.723946 -1643.525765
107374  gdb_107375               OCC12CC1NC(=O)N2       3.26837    1.241060    1.020200   4.4821   68.34 -0.2354  0.0497  0.2851  1156.8632  0.137273 -455.169738 -455.161541 -455.160597 -455.202566  31.451 -1654.624516 -1664.589359 -1674.072275 -1538.468208
107375  gdb_107376               OCC12CC1NC(=O)O2       3.19257    1.307080    1.050570   3.8561   64.60 -0.2560  0.0413  0.2973  1118.0953  0.124845 -475.047439 -475.039504 -475.038560 -475.080215  30.007 -1590.151732 -1599.392429 -1608.282349 -1480.700357
107376  gdb_107377               OCC12CC1OC(=N)C2       3.43951    1.163670    0.981380   3.1690   72.86 -0.2511  0.0220  0.2731  1209.6922  0.148195 -439.083786 -439.075560 -439.074616 -439.116878  31.429 -1749.293034 -1760.128860 -1770.204772 -1626.925014
107377  gdb_107378               OCC12CC1OC(=N)N2       4.15135    1.137770    1.016410   3.5870   69.60 -0.2280  0.0498  0.2778  1169.9841  0.136667 -455.136555 -455.128395 -455.127451 -455.169393  31.276 -1633.801885 -1643.789946 -1653.272862 -1517.651852
107378  gdb_107379               OCC12CC1OC(=N)O2       3.26894    1.302950    1.051690   3.0937   65.95 -0.2532  0.0472  0.3004  1122.6010  0.124203 -475.012974 -475.005088 -475.004144 -475.045826  29.768 -1568.524634 -1577.796079 -1586.685999 -1459.120950
107379  gdb_107380               OCC12CC1OC(=O)C2       3.44017    1.162700    0.978690   3.9949   67.79 -0.2711  0.0059  0.2770  1189.9838  0.136024 -458.986438 -458.978389 -458.977445 -459.019352  30.474 -1700.477226 -1710.535568 -1720.018484 -1584.735074
107380  gdb_107381               OCC12CC1OC(=O)N2       3.32876    1.256670    1.029390   5.4923   64.96 -0.2515  0.0492  0.3007  1134.5565  0.124561 -475.045006 -475.036958 -475.036013 -475.077872  30.193 -1588.625002 -1597.794791 -1606.684084 -1479.230103
107381  gdb_107382               OCC12CC1OC(=O)O2       3.30591    1.295570    1.049790   3.6355   60.96 -0.2828  0.0315  0.3143  1103.9033  0.112333 -494.921252 -494.913586 -494.912642 -494.953903  28.569 -1523.239192 -1531.760137 -1540.057061 -1420.446943
107382  gdb_107383               OCC12CN1CC(=O)C2       3.23524    1.184910    0.985740   2.2181   71.48 -0.2343 -0.0272  0.2071  1202.9699  0.147230 -439.079227 -439.070854 -439.069910 -439.112582  31.714 -1746.432221 -1757.175802 -1767.251714 -1624.229235
107383  gdb_107384               CC1=CC2(CO)CC2C1       3.78735    1.045930    0.934290   1.3985   85.05 -0.2188  0.0240  0.2428  1336.0087  0.182471 -387.092201 -387.083167 -387.082223 -387.125703  34.846 -2039.510927 -2052.506638 -2064.361538 -1897.907873
107384  gdb_107385               CC1=CC2(CO)CN2C1       3.08535    1.184180    0.966560   0.9224   81.75 -0.2126  0.0206  0.2332  1282.3804  0.170541 -403.128924 -403.119934 -403.118990 -403.162571  34.020 -1913.950768 -1926.084910 -1937.346814 -1778.816078
107385  gdb_107386               CC1=CC2(CO)NC2C1       3.99521    1.052300    0.933740   0.9848   81.44 -0.2210  0.0196  0.2406  1315.0685  0.170927 -403.133326 -403.124283 -403.123339 -403.166959  34.206 -1916.713063 -1928.813946 -1940.075850 -1781.569587
107386  gdb_107387               CC1=CC2(CO)OC2C1       3.29331    1.152070    0.954130   2.2498   77.51 -0.2369  0.0058  0.2427  1277.2841  0.158395 -423.020161 -423.011404 -423.010460 -423.053635  33.208 -1857.971945 -1869.363744 -1880.032652 -1729.466260
107387  gdb_107388               CC1=NC2(CO)CC2O1       3.18314    1.254440    1.014200   2.1504   72.67 -0.2414  0.0153  0.2568  1198.6467  0.147365 -439.088312 -439.079777 -439.078833 -439.121694  31.996 -1752.133140 -1762.775065 -1772.850977 -1629.947097
107388  gdb_107389               CCC12CC1CC(C)=C2       3.00093    1.139890    0.938350   0.2610   92.56 -0.2144  0.0289  0.2434  1380.7290  0.205677 -351.171338 -351.162004 -351.161060 -351.205132  36.232 -2225.503339 -2240.088531 -2253.129423 -2070.968580
107389  gdb_107390               CCC12CC1OC(C)=N2       3.20988    1.225040    1.005590   0.9202   80.02 -0.2355  0.0248  0.2603  1262.0773  0.170380 -403.166627 -403.157724 -403.156780 -403.200195  33.635 -1937.609740 -1949.798475 -1961.060379 -1802.425476
107390  gdb_107391               CCC12CC1OC(N)=N2       3.27668    1.239530    1.017060   1.4592   76.57 -0.2166  0.0543  0.2709  1220.8363  0.159972 -419.221866 -419.213322 -419.212377 -419.254853  33.183 -1823.668538 -1835.193369 -1845.861649 -1694.497066
107391  gdb_107392               CCC12NC1CC(C)=C2       3.13924    1.140700    0.942330   1.4291   88.93 -0.2198  0.0238  0.2436  1358.1248  0.194244 -367.212145 -367.202961 -367.202016 -367.245805  35.442 -2102.505928 -2116.296065 -2128.743334 -1954.264456
107392  gdb_107393               CCC12OC1CC(C)=C2       3.23860    1.145790    0.949640   1.8732   84.91 -0.2311  0.0111  0.2423  1335.5778  0.181423 -387.098496 -387.089370 -387.088426 -387.132219  34.802 -2043.461096 -2056.399076 -2068.253976 -1901.996722
107393  gdb_107394               COC12CC1CC(C)=C2       3.24519    1.169850    0.974030   1.0817   85.55 -0.2192  0.0243  0.2435  1304.7235  0.181645 -387.083796 -387.074730 -387.073785 -387.117268  34.705 -2034.236713 -2047.212344 -2059.066617 -1892.614835
107394  gdb_107395               NC1=NC2(CO)CC2O1       3.22974    1.276190    1.028000   3.0629   69.23 -0.2250  0.0454  0.2704  1155.6964  0.136978 -455.143900 -455.135732 -455.134788 -455.176691  31.549 -1638.410939 -1648.393979 -1657.876895 -1522.231412
107395  gdb_107396                CC1CC2(CO)CC2O1       3.19211    1.117170    0.948980   0.4882   78.38 -0.2379  0.0769  0.3148  1307.8536  0.182321 -424.215363 -424.206341 -424.205397 -424.249150  34.570 -1980.120337 -1993.122951 -2004.977851 -1838.440100
107396  gdb_107397                CC1CC2CC2(CO)C1       2.91194    1.136540    1.047550   1.4059   84.73 -0.2559  0.0678  0.3237  1294.9463  0.206558 -388.291573 -388.282176 -388.281232 -388.325617  36.172 -2164.276031 -2178.821062 -2191.861954 -2009.642126
107397  gdb_107398                CC1CC2CC2(CO)O1       2.47757    1.394970    1.101100   1.6704   78.17 -0.2389  0.0749  0.3137  1202.3553  0.182419 -424.219993 -424.211041 -424.210097 -424.253741  34.464 -1983.025704 -1996.072244 -2007.927144 -1841.320994
107398  gdb_107399                CC1CC2NC2(CO)C1       3.70254    1.033640    0.927670   2.2948   81.71 -0.2319  0.0593  0.2912  1352.9986  0.195347 -404.337553 -404.328459 -404.327515 -404.371455  35.144 -2044.524723 -2058.370710 -2070.818606 -1896.179086
107399  gdb_107400                CC1CC2OC2(CO)C1       3.11918    1.159750    1.080700   1.5381   77.86 -0.2535  0.0641  0.3176  1237.6495  0.182360 -424.224351 -424.215254 -424.214310 -424.258101  34.590 -1985.760388 -1998.715939 -2010.570839 -1844.056933
107400  gdb_107401                CC1CN2CC2(CO)C1       3.01426    1.181220    1.099720   1.9110   80.85 -0.2311  0.0771  0.3083  1238.9679  0.195261 -404.333044 -404.323996 -404.323052 -404.366802  34.897 -2041.695285 -2055.570137 -2068.018033 -1893.259286
107401  gdb_107402                CC1OC2CC2(CO)O1       2.65003    1.418100    1.121970   0.7328   71.23 -0.2479  0.0770  0.3249  1147.7809  0.158107 -460.143341 -460.134623 -460.133679 -460.176762  33.070 -1798.592651 -1810.008295 -1820.677203 -1669.797684
107402  gdb_107403                CCC12CC(C)CC1O2       3.02265    1.182880    1.054240   1.7768   84.82 -0.2499  0.0855  0.3353  1293.4856  0.205875 -388.305272 -388.296012 -388.295068 -388.339101  35.825 -2172.872277 -2187.503277 -2200.544169 -2018.103457
107403  gdb_107404                CCC12CC(O)CC1N2       3.04759    1.189010    1.068460   2.6169   81.54 -0.2278  0.0677  0.2955  1252.8735  0.195569 -404.346943 -404.338033 -404.337089 -404.380289  34.938 -2050.417033 -2064.378481 -2076.826377 -1901.722500
107404  gdb_107405                CCC12CC(O)CC1O2       3.10097    1.214250    1.097020   2.8249   77.62 -0.2537  0.0828  0.3365  1217.5845  0.182896 -424.235163 -424.226488 -424.225544 -424.268385  34.012 -1992.545015 -2005.765375 -2017.620275 -1850.510236
107405  gdb_107406                CCC12CC1CC(C)C2       2.91808    1.126310    0.995240   0.2680   92.04 -0.2525  0.0813  0.3337  1373.0476  0.229947 -352.370777 -352.361210 -352.360266 -352.404806  37.410 -2350.310487 -2366.526574 -2380.753458 -2182.552231
107406  gdb_107407                CCC12CC1CC(C)O2       2.76135    1.245920    1.001770   1.2643   85.81 -0.2293  0.0826  0.3119  1317.3970  0.205504 -388.297350 -388.288018 -388.287074 -388.331354  36.058 -2167.901150 -2182.486970 -2195.527862 -2013.242145
107407  gdb_107408                CCC12CC1CC(O)C2       2.98678    1.159900    1.043130   1.4134   85.22 -0.2519  0.0741  0.3260  1290.6304  0.206584 -388.299721 -388.290611 -388.289667 -388.333168  35.963 -2169.388974 -2184.114100 -2197.154993 -2014.380446
107408  gdb_107409                CCC12CC1OC(C)C2       3.17385    1.110000    0.946210   1.4635   85.60 -0.2310  0.0848  0.3157  1366.3597  0.205441 -388.293494 -388.284140 -388.283196 -388.327560  36.034 -2165.481476 -2180.053490 -2193.094382 -2010.861376
107409  gdb_107410                CCC12CC1OC(C)O2       3.01188    1.244400    1.021010   1.0329   78.66 -0.2391  0.0892  0.3283  1264.7179  0.181224 -424.221376 -424.212279 -424.211335 -424.255126  34.636 -1983.893549 -1996.849100 -2008.704000 -1842.190094
107410  gdb_107411                CCC12CN1CC(O)C2       3.06318    1.179440    1.056660   1.3375   81.68 -0.2192  0.0706  0.2898  1260.6473  0.194856 -404.337922 -404.328936 -404.327992 -404.371317  35.116 -2044.756274 -2058.670031 -2071.117927 -1896.092490
107411  gdb_107412                CN1CC2OC2(CO)C1       2.87758    1.229770    1.030320   1.9864   75.79 -0.2031  0.0611  0.2642  1237.4086  0.170125 -440.254093 -440.245012 -440.244067 -440.287977  33.756 -1855.819589 -1867.896000 -1879.157277 -1720.577595
107412  gdb_107413                COC12CC1CC(C)C2       3.07346    1.168100    1.042280   0.9517   85.16 -0.2418  0.0834  0.3252  1291.6286  0.205862 -388.284721 -388.275376 -388.274432 -388.318556  35.933 -2159.976339 -2174.554001 -2187.594893 -2005.211285
107413  gdb_107414                COC12CC1CC(O)C2       3.13945    1.204300    1.093770   1.0634   78.34 -0.2413  0.0733  0.3145  1210.7561  0.182514 -424.213398 -424.204506 -424.203562 -424.246661  34.480 -1978.887282 -1991.971472 -2003.826372 -1836.878230
107414  gdb_107415                COC12CC1OC(C)C2       3.38681    1.149260    0.985180   1.8591   78.91 -0.2347  0.0895  0.3242  1287.7175  0.181324 -424.206105 -424.197009 -424.196065 -424.239857  34.575 -1974.310859 -1987.267037 -1999.121937 -1832.608659
107415  gdb_107416                OCC12CC(O)CC1N2       3.12226    1.191310    1.081340   3.5433   74.08 -0.2356  0.0635  0.2992  1192.4050  0.172608 -440.269809 -440.261279 -440.260335 -440.302988  33.274 -1865.681521 -1878.103689 -1889.365593 -1729.997132
107416  gdb_107417                OCC12CC(O)CC1O2       3.15395    1.218290    1.102900   2.4830   70.35 -0.2578  0.0694  0.3272  1161.7274  0.159753 -460.155989 -460.147668 -460.146724 -460.188931  32.506 -1806.529385 -1818.194150 -1828.863058 -1677.433841
107417  gdb_107418                OCC12CC1CC(O)C2       3.02926    1.163890    1.048330   2.4854   77.90 -0.2540  0.0704  0.3244  1232.7693  0.183462 -424.222075 -424.213296 -424.212352 -424.255246  34.493 -1984.332178 -1997.487276 -2009.342176 -1842.265395
107418  gdb_107419                OCC12CN1CC(O)C2       3.10066    1.184890    1.061200   2.1414   74.34 -0.2267  0.0670  0.2937  1203.4269  0.171601 -440.258914 -440.250212 -440.249268 -440.292121  33.733 -1858.844810 -1871.159047 -1882.420951 -1723.177992
107419  gdb_107420                CCC12CC1CC1CC21       2.56649    1.404770    1.271860   0.2950   87.95 -0.2370  0.0813  0.3182  1166.4238  0.207554 -351.143554 -351.135154 -351.134210 -351.176217  34.151 -2208.068629 -2223.239914 -2236.280806 -2052.824157
107420  gdb_107421                CCC12CC1CC1OC21       3.00040    1.366210    1.168600   1.8686   81.18 -0.2482  0.0831  0.3313  1156.1284  0.183321 -387.075097 -387.066924 -387.065980 -387.107636  32.555 -2028.778013 -2042.314009 -2054.168909 -1886.570668
107421  gdb_107422                CCC12CC1CN1CC21       2.92246    1.373270    1.157440   1.4904   84.73 -0.2175  0.0794  0.2969  1176.3201  0.195764 -367.181042 -367.172763 -367.171819 -367.213642  33.240 -2082.988515 -2097.346549 -2109.794445 -1934.081884
107422  gdb_107423                CCC12CC1OC1CC21       2.69329    1.433880    1.287650   1.5247   80.81 -0.2279  0.0838  0.3118  1117.2116  0.183100 -387.059284 -387.051102 -387.050157 -387.091814  32.822 -2018.855213 -2032.385562 -2044.239834 -1876.642221
107423  gdb_107424                CCC12CN1CC1NC21       2.70000    1.458780    1.333220   2.1892   81.28 -0.2185  0.0727  0.2911  1097.0849  0.184391 -383.227174 -383.219080 -383.218136 -383.259619  32.407 -1963.332589 -1976.917531 -1988.772431 -1820.706068
107424  gdb_107425                CCC12CN1CC1OC21       2.74475    1.463700    1.343930   1.1885   77.32 -0.2231  0.0688  0.2918  1075.4148  0.171572 -403.112032 -403.104001 -403.103057 -403.144549  31.638 -1903.350886 -1916.086809 -1927.348713 -1767.507110
107425  gdb_107426                CCC12NC1CC1NC21       2.70314    1.413770    1.270960   2.6720   81.65 -0.2190  0.0711  0.2901  1126.1497  0.184514 -383.226061 -383.217929 -383.216985 -383.258582  32.550 -1962.634171 -1976.195268 -1988.050168 -1820.055342
107426  gdb_107427                CCC12NC1CC1OC21       3.07522    1.389800    1.172890   3.2419   77.97 -0.2333  0.0684  0.3017  1132.6984  0.171717 -403.112179 -403.104135 -403.103191 -403.144624  31.784 -1903.443130 -1916.170895 -1927.432799 -1767.554174
107427  gdb_107428                CCC12NC1CN1CC21       2.77305    1.411470    1.277020   2.4147   81.40 -0.2188  0.0728  0.2915  1121.3055  0.184477 -383.226707 -383.218603 -383.217659 -383.259238  32.329 -1963.039542 -1976.618209 -1988.473110 -1820.466987
107428  gdb_107429                CCC12OC1CC1CC21       2.77279    1.391260    1.260650   1.8554   80.93 -0.2500  0.0833  0.3333  1135.5633  0.183449 -387.078609 -387.070454 -387.069509 -387.111193  32.558 -2030.981824 -2044.529116 -2056.383389 -1888.802718
107429  gdb_107430                CCC12OC1CC1NC21       2.80310    1.403530    1.263850   3.1737   77.71 -0.2368  0.0718  0.3085  1114.0797  0.171704 -403.113635 -403.105553 -403.104608 -403.146221  31.862 -1904.356783 -1917.060703 -1928.321979 -1768.556305
107430  gdb_107431                CCC12OC1CC1OC21       2.84874    1.409700    1.273800   3.3028   73.68 -0.2570  0.0616  0.3185  1092.2435  0.158891 -422.997767 -422.989769 -422.988825 -423.030345  31.102 -1843.919509 -1855.787586 -1866.456495 -1714.851575
107431  gdb_107432                CCC12OC1CN1CC21       2.87572    1.399810    1.271500   1.4311   77.57 -0.2224  0.0698  0.2923  1108.8880  0.171668 -403.113562 -403.105531 -403.104587 -403.146104  31.629 -1904.310975 -1917.046898 -1928.308802 -1768.482887
107432  gdb_107433                COC12CC1CC1CC21       2.70382    1.459120    1.327200   1.3202   80.97 -0.2337  0.0778  0.3115  1094.8847  0.183410 -387.056852 -387.048701 -387.047757 -387.089249  32.650 -2017.329111 -2030.878913 -2042.733813 -1875.032660
107433  gdb_107434                COC12CC1CC1NC21       3.05362    1.431300    1.218800   1.3365   78.23 -0.2302  0.0716  0.3018  1102.1038  0.172013 -403.102231 -403.094235 -403.093291 -403.134490  31.817 -1897.200670 -1909.958556 -1921.220460 -1761.194997
107434  gdb_107435                COC12CC1CC1OC21       3.12251    1.433090    1.228740   0.7768   74.30 -0.2466  0.0816  0.3282  1080.7587  0.159296 -422.987177 -422.979286 -422.978341 -423.019373  31.030 -1837.274188 -1849.209410 -1859.877690 -1707.966546
107435  gdb_107436                COC12CC1CN1CC21       3.05756    1.436630    1.215480   1.9702   77.91 -0.2219  0.0792  0.3010  1101.5411  0.171701 -403.093541 -403.085522 -403.084578 -403.125852  31.723 -1891.747617 -1904.491070 -1915.752974 -1755.774575
107436  gdb_107437                COC12CC1OC1CC21       2.84348    1.487220    1.346720   1.2565   73.92 -0.2245  0.0777  0.3022  1046.0583  0.158829 -422.971144 -422.963177 -422.962232 -423.003500  31.368 -1827.213337 -1839.100867 -1849.769148 -1698.006096
107437  gdb_107438                OCC12CC1CC1CC21       2.60111    1.437200    1.278130   1.2622   81.37 -0.2387  0.0745  0.3131  1113.0679  0.184147 -387.065049 -387.056886 -387.055942 -387.097505  32.837 -2022.472802 -2036.015074 -2047.869974 -1880.213374
107438  gdb_107439                OCC12CC1CC1CN21       2.81750    1.486720    1.214960   2.6986   77.77 -0.2381  0.0782  0.3163  1091.4973  0.172610 -403.105099 -403.097214 -403.096270 -403.137419  31.662 -1899.000366 -1911.827905 -1923.089809 -1763.032971
107439  gdb_107440                OCC12CC1CC1NC21       2.94131    1.384550    1.171570   1.1967   77.82 -0.2356  0.0749  0.3105  1119.1638  0.172989 -403.112589 -403.104659 -403.103715 -403.144916  31.824 -1903.700409 -1916.499710 -1927.761614 -1767.737406
107440  gdb_107441                OCC12CC1CC1OC21       3.01011    1.385320    1.180180   1.9545   73.88 -0.2573  0.0759  0.3332  1098.1786  0.160187 -422.997587 -422.989740 -422.988796 -423.029888  31.076 -1843.806557 -1855.769389 -1866.438297 -1714.564804
107441  gdb_107442                OCC12CC1CN1CC21       2.96013    1.390210    1.169870   1.9370   77.94 -0.2181  0.0669  0.2850  1119.6862  0.172345 -403.101227 -403.093164 -403.092219 -403.133735  31.919 -1896.570651 -1909.286494 -1920.547770 -1760.721228
107442  gdb_107443                OCC12CC1OC1CC21       2.75006    1.438510    1.288590   1.9973   73.72 -0.2334  0.0597  0.2932  1068.1456  0.159550 -422.979993 -422.971954 -422.971010 -423.012578  31.614 -1832.766164 -1844.608514 -1855.277422 -1703.702623
107443  gdb_107444                OCC12CN1CC1CC21       2.66564    1.481950    1.327760   1.7337   77.12 -0.2254  0.0756  0.3010  1069.2170  0.172751 -403.106352 -403.098442 -403.097498 -403.138790  31.671 -1899.786635 -1912.598486 -1923.860390 -1763.893286
107444  gdb_107445                OCC12CN1CC1NC21       2.74109    1.483750    1.350740   1.6314   73.93 -0.2272  0.0712  0.2984  1041.0923  0.161350 -419.150791 -419.143047 -419.142102 -419.183129  30.800 -1779.068336 -1791.095174 -1801.763454 -1649.489610
107445  gdb_107446                OCC12CN1CC1OC21       2.79289    1.484410    1.364350   0.8192   70.02 -0.2310  0.0625  0.2935  1019.4425  0.148577 -439.034831 -439.027185 -439.026241 -439.067121  30.013 -1718.573331 -1729.773112 -1739.849024 -1595.702049
107446  gdb_107447                OCC12NC1CC1CC21       3.35835    1.312600    1.156320   2.2613   77.64 -0.2300  0.0576  0.2876  1126.4283  0.173150 -403.113964 -403.106107 -403.105162 -403.146057  31.756 -1904.563234 -1917.408343 -1928.669619 -1768.453394
107447  gdb_107448                OCC12NC1CC1NC21       3.42213    1.312640    1.156420   3.4762   74.50 -0.2229  0.0563  0.2792  1107.6934  0.161440 -419.148622 -419.140855 -419.139911 -419.180693  31.043 -1777.707269 -1789.719674 -1800.388582 -1647.960998
107448  gdb_107449                OCC12NC1CC1OC21       3.07957    1.410560    1.183010   2.9286   70.76 -0.2450  0.0579  0.3029  1075.9040  0.148466 -439.033408 -439.025658 -439.024714 -439.065655  30.349 -1717.680386 -1728.814905 -1738.890817 -1594.782121
107449  gdb_107450                OCC12NC1CN1CC21       3.51065    1.312480    1.166760   1.9237   74.18 -0.2233  0.0524  0.2757  1100.1800  0.161398 -419.149447 -419.141708 -419.140763 -419.181487  30.839 -1778.224964 -1790.254939 -1800.923220 -1648.459240
107450  gdb_107451                OCC12OC1CC1CC21       3.46203    1.342450    1.174130   2.0541   73.78 -0.2581  0.0790  0.3372  1097.3641  0.160482 -423.002945 -422.995308 -422.994364 -423.034799  30.821 -1847.168750 -1859.263359 -1869.932267 -1717.646500
107451  gdb_107452                OCC12OC1CC1NC21       2.83441    1.442440    1.265570   2.6333   70.98 -0.2353  0.0573  0.2927  1059.7035  0.148221 -439.033451 -439.025573 -439.024629 -439.065917  30.590 -1717.707369 -1728.761567 -1738.837479 -1594.946528
107452  gdb_107453                OCC12OC1CC1OC21       2.88425    1.447950    1.278950   2.9532   66.98 -0.2566  0.0486  0.3052  1037.1699  0.135436 -458.917306 -458.909518 -458.908574 -458.949748  29.814 -1657.096274 -1667.318396 -1676.801312 -1541.057938
107453  gdb_107454                OCC12OC1CN1CC21       3.55485    1.339990    1.187250   2.0706   70.84 -0.2224  0.0611  0.2835  1076.2585  0.147860 -439.032112 -439.024111 -439.023166 -439.064778  30.516 -1716.867134 -1727.844149 -1737.919433 -1594.231795
107454  gdb_107455                CC1(C)CC2CC12CO       2.04514    1.561730    1.246220   1.3691   85.08 -0.2472  0.0708  0.3179  1170.3894  0.204862 -388.266360 -388.256719 -388.255775 -388.300211  37.728 -2148.454647 -2162.846565 -2175.887457 -1993.699632
107455  gdb_107456                CC1(C)CC2NC12CO       2.48979    1.324930    1.161840   1.2033   81.77 -0.2203  0.0567  0.2770  1201.6054  0.193027 -404.306006 -404.296219 -404.295275 -404.340190  37.339 -2024.728697 -2038.139819 -2050.587715 -1876.560017
107456  gdb_107457                CC1(C)CC2OC12CO       2.55485    1.336780    1.180560   2.0300   77.80 -0.2562  0.0753  0.3315  1175.1683  0.180650 -424.195007 -424.185642 -424.184697 -424.228499  36.167 -1967.346764 -1980.134142 -1991.988415 -1825.481412
107457  gdb_107458                CC1(C)CN2CC12CO       2.54232    1.360560    1.186260   2.5897   81.20 -0.2351  0.0707  0.3058  1179.9517  0.193738 -404.306046 -404.296775 -404.295831 -404.339354  36.393 -2024.753797 -2038.488714 -2050.936610 -1876.035419
107458  gdb_107459                CC1(C)OC2CC12CO       2.14703    1.537600    1.251670   1.1962   77.90 -0.2331  0.0669  0.3000  1133.5594  0.180276 -424.188513 -424.178943 -424.177999 -424.222529  36.571 -1963.271721 -1975.930460 -1987.785360 -1821.735183
107459  gdb_107460                CC1(O)CC2CC12CO       2.07775    1.696800    1.292150   2.4515   78.12 -0.2410  0.0611  0.3021  1098.7124  0.181503 -424.194533 -424.185271 -424.184327 -424.227965  36.285 -1967.049325 -1979.901337 -1991.756237 -1825.146322
107460  gdb_107461                CC1(O)CC2NC12CO       2.11185    1.705380    1.305570   2.1519   74.70 -0.2272  0.0604  0.2876  1074.8376  0.169914 -440.234461 -440.225269 -440.224325 -440.268022  35.600 -1843.500333 -1855.507090 -1866.768994 -1708.055653
107461  gdb_107462                CC1(O)CC2OC12CO       2.13352    1.722240    1.312470   3.1165   70.80 -0.2506  0.0553  0.3059  1055.1329  0.156967 -460.119658 -460.110520 -460.109576 -460.153125  35.003 -1783.731356 -1794.883445 -1805.552353 -1654.965254
107462  gdb_107463                CC1(O)CN2CC12CO       2.59931    1.387810    1.198750   3.6611   74.48 -0.2334  0.0603  0.2937  1132.7310  0.169706 -440.233789 -440.224619 -440.223675 -440.267096  35.515 -1843.078647 -1855.099209 -1866.361113 -1707.474579
107463  gdb_107464                CCC12CC1CC2(C)C       2.38157    1.321830    1.143590   0.3490   92.34 -0.2413  0.0862  0.3275  1279.1457  0.228162 -352.342278 -352.332365 -352.331421 -352.376389  39.104 -2332.427108 -2348.426077 -2362.652961 -2164.720307
107464  gdb_107465                CCC12CC1CC2(C)O       2.07280    1.564080    1.243650   1.0592   85.50 -0.2373  0.0713  0.3086  1180.3436  0.204047 -388.272809 -388.262976 -388.262032 -388.306925  38.238 -2152.501452 -2166.772889 -2179.813781 -1997.912727
107465  gdb_107466                CCC12CC1OC2(C)C       2.13748    1.504730    1.236060   1.7254   84.89 -0.2258  0.0727  0.2985  1190.1396  0.203460 -388.266674 -388.256827 -388.255883 -388.300774  38.022 -2148.651684 -2162.914336 -2175.955228 -1994.052920
107466  gdb_107467                CCC12CN1CC2(C)C       2.45166    1.340610    1.158910   1.6105   88.54 -0.2238  0.0810  0.3048  1249.7102  0.216497 -368.382168 -368.372339 -368.371395 -368.416214  38.282 -2208.854270 -2224.016770 -2237.650658 -2047.484056
107467  gdb_107468                CCC12CN1CC2(C)O       2.17349    1.587600    1.270620   2.5411   81.71 -0.2240  0.0654  0.2894  1145.6897  0.192480 -404.309305 -404.299595 -404.298651 -404.343273  37.337 -2026.798849 -2040.258290 -2052.706186 -1878.494627
107468  gdb_107469                CCC12NC1CC2(C)O       2.12685    1.556140    1.256670   0.6628   82.11 -0.2217  0.0739  0.2956  1157.4669  0.192609 -404.314281 -404.304551 -404.303607 -404.348286  37.532 -2029.921334 -2043.368224 -2055.816120 -1881.640330
107469  gdb_107470                CCC12OC1CC2(C)C       2.11996    1.525700    1.250290   1.7467   84.95 -0.2424  0.0721  0.3145  1185.4228  0.203616 -388.272459 -388.262630 -388.261686 -388.306539  37.892 -2152.281824 -2166.555771 -2179.596663 -1997.670509
107470  gdb_107471                CCC12OC1CC2(C)O       2.16164    1.556760    1.265520   1.6452   78.22 -0.2459  0.0698  0.3157  1138.6565  0.179752 -424.199958 -424.190279 -424.189335 -424.234038  36.885 -1970.453561 -1983.043902 -1994.898802 -1828.957184
107471  gdb_107472                COC12CC1CC2(C)C       2.37477    1.439040    1.220110   0.9725   85.79 -0.2191  0.0906  0.3097  1193.5171  0.203890 -388.256335 -388.246573 -388.245629 -388.290399  37.692 -2142.163869 -2156.479859 -2169.520751 -1987.542514
107472  gdb_107473                COC12CC1CC2(C)O       2.12068    1.660470    1.303590   1.9508   78.75 -0.2349  0.0688  0.3037  1109.6199  0.179908 -424.183286 -424.173654 -424.172710 -424.217347  36.705 -1959.991731 -1972.611565 -1984.466465 -1818.483431
107473  gdb_107474                COC12CC1OC2(C)C       2.22864    1.562540    1.289330   2.0128   78.26 -0.2278  0.0747  0.3025  1124.2086  0.179245 -424.179486 -424.169758 -424.168814 -424.213533  36.620 -1957.607197 -1970.166789 -1982.021689 -1816.090112
107474  gdb_107475                CCC12CC1CC21CC1       2.08510    1.636280    1.224550   0.2969   89.57 -0.2353  0.0873  0.3226  1175.9117  0.205575 -351.118143 -351.109100 -351.108156 -351.151540  35.673 -2192.122998 -2206.890795 -2219.931687 -2037.339118
107475  gdb_107476                CCC12CC1CC21CO1       2.04232    1.767220    1.246360   1.5680   82.53 -0.2461  0.0887  0.3348  1122.6596  0.181803 -387.045408 -387.036673 -387.035729 -387.078643  33.916 -2010.147898 -2023.331234 -2035.186135 -1868.377300
107476  gdb_107477                CCC12CC1OC21CC1       2.18711    1.644070    1.223470   1.7299   82.38 -0.2215  0.0791  0.3006  1137.9646  0.181123 -387.033918 -387.025069 -387.024124 -387.067299  34.397 -2002.937819 -2016.049620 -2027.903893 -1861.258837
107477  gdb_107478                CCC12CN1CC21CC1       2.14696    1.660110    1.241120   1.5447   85.72 -0.2216  0.0838  0.3054  1145.5874  0.194043 -367.157450 -367.148557 -367.147613 -367.190756  34.745 -2068.184323 -2082.157066 -2094.604962 -1919.720713
107478  gdb_107479                CCC12CN1CC21CN1       2.15171    1.698690    1.256820   2.2025   82.20 -0.2211  0.0650  0.2861  1116.5674  0.182862 -383.198827 -383.190097 -383.189152 -383.232014  33.821 -1945.544591 -1958.730438 -1970.584710 -1803.383682
107479  gdb_107480                CCC12CN1CC21CO1       2.09734    1.789620    1.264270   2.2364   78.84 -0.2327  0.0810  0.3137  1093.4287  0.170152 -403.083209 -403.074609 -403.073665 -403.116370  33.042 -1885.264194 -1897.643064 -1908.904968 -1749.824534
107480  gdb_107481                CCC12NC1CC21CC1       2.10343    1.645060    1.217120   1.7382   86.25 -0.2180  0.0789  0.2969  1160.4015  0.194238 -367.156581 -367.147666 -367.146721 -367.189923  34.897 -2067.639017 -2081.597955 -2094.045224 -1919.197998
107481  gdb_107482                CCC12NC1CC21CN1       2.11038    1.676880    1.228800   2.4526   82.58 -0.2248  0.0639  0.2887  1133.0643  0.182996 -383.197906 -383.189130 -383.188186 -383.231175  34.015 -1944.966656 -1958.123637 -1969.978537 -1802.857202
107482  gdb_107483                CCC12NC1CC21CO1       2.06105    1.782990    1.239200   1.4441   79.08 -0.2289  0.0763  0.3052  1105.3274  0.170397 -403.083628 -403.075025 -403.074081 -403.116727  33.192 -1885.527121 -1897.904108 -1909.166012 -1750.048555
107483  gdb_107484                CCC12OC1CC21CC1       2.13175    1.638960    1.209270   1.8426   82.25 -0.2418  0.0809  0.3226  1148.6967  0.181350 -387.042990 -387.034115 -387.033171 -387.076431  34.267 -2008.630581 -2021.726066 -2033.580966 -1866.989250
107484  gdb_107485                CCC12OC1CC21CN1       2.13684    1.671220    1.219740   1.6007   78.65 -0.2399  0.0592  0.2990  1121.6829  0.170150 -403.083750 -403.075032 -403.074088 -403.117090  33.355 -1885.603677 -1897.908501 -1909.170405 -1750.276341
107485  gdb_107486                CCC12OC1CC21CO1       2.08792    1.777150    1.233290   0.3777   75.12 -0.2490  0.0762  0.3251  1092.2090  0.157549 -422.968546 -422.959996 -422.959051 -423.001716  32.528 -1825.583068 -1837.104761 -1847.773042 -1696.886620
107486  gdb_107487                COC12CC1CC21CC1       2.19803    1.698210    1.271230   1.2076   82.83 -0.2321  0.0934  0.3255  1108.6868  0.181746 -387.032394 -387.023610 -387.022666 -387.065554  34.043 -2001.981496 -2015.134084 -2026.988984 -1860.163834
107487  gdb_107488                COC12CC1CC21CN1       2.21240    1.733930    1.285760   1.0926   79.14 -0.2298  0.0786  0.3085  1080.3121  0.170710 -403.074110 -403.065514 -403.064570 -403.107098  33.068 -1879.554490 -1891.935870 -1903.197774 -1744.006271
107488  gdb_107489                COC12CC1CC21CO1       2.14699    1.838970    1.288520   1.0615   75.90 -0.2366  0.0837  0.3203  1057.6025  0.157922 -422.958219 -422.949741 -422.948797 -422.991157  32.346 -1819.102783 -1830.669656 -1841.338564 -1690.260752
107489  gdb_107490                COC12CC1OC21CC1       2.31229    1.697160    1.270610   1.2733   75.69 -0.2237  0.0742  0.2979  1071.7663  0.157261 -422.945957 -422.937385 -422.936441 -422.978983  32.788 -1811.408267 -1822.916155 -1833.585063 -1682.621458
107490  gdb_107491                OCC12CC1CC21CC1       2.05975    1.735040    1.240060   1.4171   83.14 -0.2372  0.0707  0.3079  1118.5093  0.182249 -387.039328 -387.030552 -387.029608 -387.072525  34.290 -2006.332643 -2019.490252 -2031.345152 -1864.538199
107491  gdb_107492                OCC12CC1CC21CN1       2.01644    1.842630    1.248710   2.1665   79.10 -0.2285  0.0685  0.2970  1085.8996  0.171698 -403.084911 -403.076535 -403.075590 -403.117576  33.030 -1886.332215 -1898.851647 -1910.112923 -1750.581310
107492  gdb_107493                OCC12CC1CC21CO1       2.01799    1.913840    1.271860   2.8845   75.44 -0.2532  0.0804  0.3336  1057.1581  0.159132 -422.969483 -422.961325 -422.960381 -423.002000  32.002 -1826.171044 -1837.938720 -1848.607629 -1697.064833
107493  gdb_107494                OCC12CC1OC21CC1       2.20016    1.698120    1.241150   1.3505   75.32 -0.2305  0.0637  0.2942  1079.3725  0.157831 -422.955239 -422.946650 -422.945706 -422.988318  33.052 -1817.232806 -1828.730026 -1839.398934 -1688.479254
107494  gdb_107495                OCC12CN1CC21CC1       2.14053    1.740670    1.263930   1.6798   78.60 -0.2302  0.0766  0.3067  1085.6965  0.171063 -403.080984 -403.072486 -403.071542 -403.114094  33.094 -1883.867987 -1896.310863 -1907.572767 -1748.396324
107495  gdb_107496                OCC12CN1CC21CN1       2.06031    1.877210    1.270190   2.0870   75.24 -0.2261  0.0682  0.2943  1056.2524  0.160043 -419.123558 -419.115313 -419.114369 -419.156274  32.097 -1761.979384 -1773.691839 -1784.360747 -1632.637856
107496  gdb_107497                OCC12CN1CC21CO1       2.04526    1.956540    1.281950   3.9436   71.85 -0.2411  0.0693  0.3104  1032.2914  0.147260 -439.005114 -438.997062 -438.996118 -439.037560  31.233 -1699.925646 -1710.870658 -1720.946570 -1577.152255
107497  gdb_107498                OCC12NC1CC21CC1       2.76598    1.364600    1.105640   2.3318   79.16 -0.2212  0.0572  0.2784  1165.2403  0.171271 -403.078973 -403.070454 -403.069510 -403.111927  33.313 -1882.606066 -1895.035764 -1906.297668 -1747.036512
107498  gdb_107499                OCC12NC1CC21CN1       2.04456    1.848680    1.243030   2.4337   75.94 -0.2323  0.0583  0.2906  1068.4410  0.160196 -419.121846 -419.113587 -419.112642 -419.154453  32.292 -1760.905088 -1772.608759 -1783.277039 -1631.495162
107499  gdb_107500                OCC12NC1CC21CO1       2.79560    1.395500    1.115150   1.2280   71.86 -0.2316  0.0533  0.2849  1119.7051  0.147221 -439.004496 -438.996177 -438.995233 -439.037443  31.727 -1699.537845 -1710.315313 -1720.391225 -1577.078837
107500  gdb_107501                OCC12OC1CC21CC1       2.09193    1.761980    1.223250   1.5801   75.76 -0.2457  0.0580  0.3037  1088.0834  0.157968 -422.962338 -422.953734 -422.952790 -422.995514  32.915 -1821.687492 -1833.175300 -1843.844208 -1692.994809
107501  gdb_107502                OCC12OC1CC21CN1       2.06573    1.850350    1.236490   1.4895   71.80 -0.2392  0.0502  0.2894  1054.7967  0.147286 -439.006331 -438.998085 -438.997141 -439.039073  31.704 -1700.689325 -1711.512600 -1721.588512 -1578.101676
107502  gdb_107503                OCC12OC1CC21CO1       2.06679    1.922040    1.264730   1.8538   68.00 -0.2569  0.0606  0.3175  1023.8379  0.134610 -458.889405 -458.881358 -458.880414 -458.921984  30.759 -1639.588146 -1649.647742 -1659.130658 -1523.635778
107503  gdb_107504                 CCC12CC1OC2=NC       2.30723    1.412660    0.979950   1.9728   82.69 -0.2469  0.0261  0.2729  1278.9800  0.169545 -403.123069 -403.113628 -403.112684 -403.157720  34.361 -1910.276703 -1922.127838 -1933.389742 -1775.772031
107504  gdb_107505                 CN=C1OC2CC12CO       2.19979    1.557820    1.011830   2.1558   75.63 -0.2535  0.0158  0.2693  1195.8500  0.146698 -439.044423 -439.035462 -439.034518 -439.078580  32.524 -1724.592397 -1734.967004 -1745.042916 -1602.892674
107505  gdb_107506                 CNC12CC1OC2=NC       2.50723    1.361740    0.982330   1.2372   79.42 -0.2277  0.0237  0.2514  1257.8385  0.158296 -419.159563 -419.150219 -419.149275 -419.194060  33.772 -1784.572845 -1795.595668 -1806.264576 -1656.348911
107506  gdb_107507                 COC12CC1NC2=NC       2.45404    1.417380    1.007320   2.2690   80.04 -0.2240  0.0199  0.2439  1232.4998  0.158091 -419.152449 -419.143180 -419.142235 -419.186732  33.683 -1780.108746 -1791.178632 -1801.846913 -1651.750525
107507  gdb_107508                 COC12CC1OC2=NC       2.52732    1.405080    1.004380   1.6483   75.97 -0.2456  0.0199  0.2655  1219.6051  0.145390 -439.031501 -439.022275 -439.021331 -439.065967  32.899 -1716.483726 -1726.692042 -1736.767954 -1594.977903
107508  gdb_107509                 CCC12CC1CC2C#C       1.95802    1.609040    1.082680   0.8448   88.44 -0.2495  0.0496  0.2991  1219.3984  0.181344 -349.900809 -349.891516 -349.890572 -349.934821  35.645 -2056.086577 -2068.920391 -2080.775291 -1915.059577
107509  gdb_107510                 CCC12CC1CC2C#N       1.97506    1.615430    1.089390   4.2395   83.10 -0.2699  0.0296  0.2994  1192.8323  0.171155 -366.009760 -366.000824 -365.999880 -366.043659  33.506 -1975.850138 -1988.018793 -1999.280697 -1841.129604
107510  gdb_107511                 CCC12CC1NC2C#N       1.98299    1.636010    1.086130   4.9739   79.50 -0.2332  0.0157  0.2489  1173.9613  0.159472 -382.038816 -382.029978 -382.029033 -382.072666  32.987 -1845.478869 -1856.819839 -1867.488119 -1717.104960
107511  gdb_107512                 CCC12CC1OC2C#C       2.04980    1.585440    1.085030   2.0126   81.02 -0.2348  0.0200  0.2548  1183.2370  0.156973 -385.813170 -385.804098 -385.803154 -385.847135  34.175 -1864.759083 -1875.953843 -1886.622751 -1736.817528
107512  gdb_107513                 CCC12CC1OC2C#N       2.06804    1.593910    1.093960   4.5516   75.75 -0.2576 -0.0016  0.2560  1155.9249  0.146657 -401.918673 -401.909948 -401.909004 -401.952494  32.127 -1782.358993 -1792.882319 -1802.958231 -1660.704451
107513  gdb_107514                 CCC12CN1CC2C#N       2.02412    1.599610    1.086530   2.6677   79.35 -0.2542  0.0191  0.2733  1175.9977  0.159533 -382.047113 -382.038314 -382.037369 -382.080991  32.607 -1850.685311 -1862.050754 -1872.719034 -1722.328972
107514  gdb_107515                 CCC12NC1CC2C#C       1.97547    1.648820    1.084810   2.2009   85.25 -0.2259  0.0512  0.2771  1196.3393  0.169790 -365.939263 -365.930075 -365.929131 -365.973219  34.959 -1931.612637 -1943.623159 -1954.885063 -1796.927870
107515  gdb_107516                 CCC12NC1CC2C#N       1.99729    1.656420    1.094720   5.4940   79.91 -0.2431  0.0311  0.2742  1167.9904  0.159662 -382.048209 -382.039409 -382.038465 -382.081965  32.788 -1851.373061 -1862.737876 -1873.406784 -1722.940166
107516  gdb_107517                 CCC12OC1CC2C#C       2.00347    1.681510    1.097600   1.9718   81.42 -0.2444  0.0452  0.2896  1170.4636  0.156990 -385.825500 -385.816384 -385.815440 -385.859499  34.265 -1872.496269 -1883.663419 -1894.332327 -1744.576049
107517  gdb_107518                 CCC12OC1CC2C#N       2.02468    1.690980    1.107040   5.0383   76.18 -0.2692  0.0244  0.2936  1142.5912  0.146769 -401.933561 -401.924819 -401.923875 -401.967369  32.129 -1791.701347 -1802.214006 -1812.289918 -1670.038647
107518  gdb_107519                 CNC12CC1NC2C#N       2.09183    1.601640    1.098260   4.7690   76.85 -0.2290  0.0152  0.2442  1145.6024  0.148210 -398.076753 -398.068031 -398.067087 -398.110354  32.440 -1720.680506 -1731.205087 -1741.280999 -1598.527722
107519  gdb_107520                 CNC12CC1OC2C#N       2.18732    1.559300    1.105860   4.3183   73.11 -0.2374 -0.0020  0.2354  1128.0918  0.135370 -417.956271 -417.947671 -417.946727 -417.989792  31.595 -1657.347905 -1667.060490 -1676.543406 -1541.882484
107520  gdb_107521                 COC12CC1CC2C#C       2.10382    1.611530    1.117890   0.4880   81.64 -0.2410  0.0459  0.2869  1155.9607  0.157331 -385.814253 -385.805181 -385.804236 -385.848120  34.135 -1865.438675 -1876.633435 -1887.301716 -1737.435624
107521  gdb_107522                 COC12CC1CC2C#N       2.12509    1.613480    1.124340   3.2102   76.44 -0.2644  0.0257  0.2901  1130.2206  0.147047 -401.922887 -401.914170 -401.913225 -401.956590  32.039 -1785.003316 -1795.531662 -1805.606947 -1663.274728
107522  gdb_107523                 COC12CC1NC2C#C       2.12810    1.614840    1.113060   1.0194   78.19 -0.2213  0.0316  0.2530  1139.5033  0.145699 -401.844051 -401.835086 -401.834142 -401.877820  33.563 -1735.533017 -1745.905741 -1755.981653 -1613.845844
107523  gdb_107524                 COC12CC1NC2C#N       2.15379    1.612270    1.118200   3.9382   72.98 -0.2403  0.0112  0.2515  1114.9084  0.135395 -417.951232 -417.942617 -417.941673 -417.984856  31.506 -1654.185888 -1663.889059 -1673.371975 -1538.785100
107524  gdb_107525                 COC12CC1OC2C#C       2.22204    1.573400    1.118890   2.2095   74.39 -0.2357  0.0151  0.2508  1122.6444  0.132903 -421.724568 -421.715725 -421.714781 -421.758274  32.699 -1672.827297 -1682.388025 -1691.870941 -1557.838156
107525  gdb_107526                 COC12CC1OC2C#N       2.24836    1.573430    1.126030   3.7707   69.26 -0.2591 -0.0067  0.2524  1097.2363  0.122526 -437.829679 -437.821176 -437.820232 -437.863249  30.679 -1590.181225 -1599.066124 -1607.956044 -1481.484116
107526  gdb_107527                 OCC12CC1CC2C#C       1.99578    1.606030    1.092260   1.7528   81.28 -0.2501  0.0472  0.2973  1169.5809  0.158045 -385.821637 -385.812595 -385.811651 -385.855577  34.261 -1870.072201 -1881.285787 -1891.954695 -1742.114959
107527  gdb_107528                 OCC12CC1CC2C#N       1.99564    1.640280    1.107550   4.5199   75.99 -0.2693  0.0280  0.2973  1137.1654  0.148007 -401.930180 -401.921576 -401.920631 -401.963819  32.018 -1789.579739 -1800.178994 -1810.254278 -1667.810990
107528  gdb_107529                 OCC12CC1NC2C#N       2.00067    1.661100    1.101830   5.0092   72.48 -0.2390  0.0137  0.2527  1119.8285  0.136218 -417.959008 -417.950469 -417.949525 -417.992680  31.542 -1659.065398 -1668.816260 -1678.299176 -1543.694730
107529  gdb_107530                 OCC12CC1OC2C#C       2.09302    1.572690    1.088680   1.7111   74.01 -0.2427  0.0169  0.2596  1137.0879  0.133742 -421.733350 -421.724567 -421.723623 -421.767113  32.744 -1678.338081 -1687.936459 -1697.419375 -1563.384708
107530  gdb_107531                 OCC12CC1OC2C#N       2.09274    1.608320    1.106760   4.5129   68.78 -0.2641 -0.0042  0.2599  1103.5665  0.123396 -437.838377 -437.829957 -437.829013 -437.872000  30.685 -1595.639298 -1604.576281 -1613.466201 -1486.975447
107531  gdb_107532                 OCC12CN1CC2C#C       2.04997    1.582170    1.085570   1.3507   77.43 -0.2423  0.0382  0.2805  1155.7123  0.146462 -401.858473 -401.849569 -401.848625 -401.892422  33.340 -1744.582952 -1754.993953 -1765.069865 -1623.008730
107532  gdb_107533                 OCC12CN1CC2C#N       2.03801    1.626860    1.102770   2.7191   72.32 -0.2626  0.0178  0.2805  1121.4071  0.136216 -417.965972 -417.957454 -417.956509 -417.999732  31.202 -1663.435370 -1673.199410 -1682.681699 -1548.119924
107533  gdb_107534                 OCC12NC1CC2C#C       2.00232    1.667170    1.099280   2.1998   78.10 -0.2383  0.0484  0.2867  1142.8887  0.146470 -401.859066 -401.850131 -401.849186 -401.892931  33.558 -1744.955064 -1755.346613 -1765.421898 -1623.328132
107534  gdb_107535                 OCC12NC1CC2C#N       2.00893    1.694940    1.114170   5.5871   72.86 -0.2544  0.0292  0.2836  1111.6732  0.136401 -417.967562 -417.959074 -417.958130 -418.001108  31.321 -1664.433110 -1674.215975 -1683.698891 -1548.983376
107535  gdb_107536                 OCC12OC1CC2C#C       2.04998    1.675740    1.106120   2.0988   74.23 -0.2504  0.0434  0.2938  1122.4572  0.133675 -421.745109 -421.736269 -421.735325 -421.779092  32.811 -1685.716960 -1695.279569 -1704.762485 -1570.901638
107536  gdb_107537                 OCC12OC1CC2C#N       2.04664    1.721580    1.125100   5.2380   69.08 -0.2806  0.0234  0.3039  1088.1723  0.123612 -437.852779 -437.844380 -437.843436 -437.886413  30.579 -1604.676682 -1613.626843 -1622.516763 -1496.019734
107537  gdb_107538                 CCC12CC1CC2C=O       1.84647    1.637040    1.032380   2.9127   83.11 -0.2360 -0.0224  0.2135  1237.9448  0.181334 -387.076692 -387.067366 -387.066422 -387.111603  34.521 -2029.778889 -2042.591368 -2054.446268 -1889.059996
107538  gdb_107539                 CCC12CC1CN2C=O       2.26010    1.429740    1.019100   4.2221   81.21 -0.2332  0.0235  0.2568  1232.7343  0.170527 -403.142176 -403.133189 -403.132245 -403.176235  33.353 -1922.266517 -1934.402542 -1945.664446 -1787.390361
107539  gdb_107540                 CCC12CC1OC2C=O       1.84277    1.794620    1.083860   2.4935   75.40 -0.2479 -0.0382  0.2097  1162.9307  0.157000 -422.991253 -422.982224 -422.981280 -423.025524  33.055 -1839.831915 -1851.053031 -1861.721939 -1711.826354
107540  gdb_107541                 CCC12CN1CC2C=O       1.92398    1.572280    1.021040   1.5306   79.25 -0.2363 -0.0319  0.2044  1229.0438  0.169856 -403.114670 -403.105506 -403.104562 -403.149606  33.541 -1905.006255 -1917.031210 -1928.293114 -1770.680423
107541  gdb_107542                 CCC12NC1CC2C=O       1.91908    1.610960    1.036920   3.9129   79.82 -0.2235 -0.0178  0.2056  1217.1217  0.169956 -403.118148 -403.108972 -403.108028 -403.152746  33.781 -1907.188731 -1919.206156 -1930.468060 -1772.650802
107542  gdb_107543                 CCC12OC1CC2C=O       1.94822    1.634350    1.045880   3.1767   76.12 -0.2396 -0.0243  0.2153  1192.8794  0.157099 -423.003917 -422.994819 -422.993874 -423.038463  33.107 -1847.778689 -1858.956507 -1869.624787 -1719.945693
107543  gdb_107544                 COC12CC1CC2C=O       1.97229    1.799510    1.173800   1.7016   76.00 -0.2430 -0.0257  0.2173  1112.9044  0.157146 -422.991323 -422.982249 -422.981305 -423.025581  32.946 -1839.875841 -1851.068719 -1861.737627 -1711.862122
107544  gdb_107545                 COC12CC1NC2C=O       1.93180    1.857060    1.143140   1.8612   72.44 -0.2294 -0.0316  0.1978  1103.1816  0.145670 -439.023118 -439.014171 -439.013227 -439.057433  32.404 -1711.223318 -1721.606710 -1731.682622 -1589.622742
107545  gdb_107546                 COC12CC1OC2C=O       2.50208    1.437030    1.144560   3.3962   69.67 -0.2458 -0.0334  0.2125  1108.6937  0.132856 -458.901239 -458.892480 -458.891536 -458.935141  31.439 -1647.014087 -1656.626898 -1666.109814 -1531.891914
107546  gdb_107547                 OCC12CC1CC2C=O       2.03449    1.763430    1.155440   4.0105   75.63 -0.2486 -0.0399  0.2087  1107.2743  0.158446 -423.001413 -422.992749 -422.991805 -423.034909  32.522 -1846.207407 -1857.657563 -1868.326471 -1717.715526
107547  gdb_107548                 OCC12CC1CN2C=O       2.24715    1.496270    1.040290   4.9861   74.40 -0.2317  0.0273  0.2590  1167.5072  0.147126 -439.062618 -439.053849 -439.052905 -439.096484  32.029 -1736.009924 -1746.505012 -1756.580924 -1614.127596
107548  gdb_107549                 OCC12CC1OC2C=O       2.33570    1.455770    1.112730   3.2612   68.80 -0.2502 -0.0303  0.2199  1118.3123  0.133798 -458.910986 -458.902282 -458.901338 -458.945034  31.445 -1653.130417 -1662.777741 -1672.260657 -1538.099860
107549  gdb_107550                 OCC12CN1CC2C=O       2.35872    1.393160    1.069070   2.2710   72.26 -0.2414 -0.0320  0.2093  1160.6801  0.146265 -439.035064 -439.026069 -439.025125 -439.069693  32.252 -1718.719541 -1729.072812 -1739.148724 -1597.316002
107550  gdb_107551                 OCC12NC1CC2C=O       2.10833    1.793860    1.172990   4.1601   72.29 -0.2385 -0.0365  0.2020  1076.0759  0.147084 -439.041726 -439.033257 -439.032312 -439.074995  31.650 -1722.900006 -1733.583346 -1743.658631 -1600.643055
107551  gdb_107552                 OCC12OC1CC2C=O       2.35110    1.470530    1.089440   3.4099   68.59 -0.2465 -0.0211  0.2254  1126.8062  0.133814 -458.924410 -458.915691 -458.914746 -458.958530  31.466 -1661.554098 -1671.192009 -1680.674297 -1546.568722
107552  gdb_107553                 CC1=CCC2CC12CO       2.44082    1.541880    1.100850   1.3593   84.17 -0.2211  0.0283  0.2494  1168.2908  0.182702 -387.093459 -387.084504 -387.083560 -387.126705  34.694 -2040.300333 -2053.345617 -2065.200517 -1898.536637
107553  gdb_107554                 CC1=CCC2NC12CO       2.39410    1.556670    1.086820   2.6139   80.79 -0.2200  0.0265  0.2465  1165.5546  0.171090 -403.132959 -403.124016 -403.123072 -403.166257  34.038 -1916.482767 -1928.646401 -1939.908305 -1781.129076
107554  gdb_107555                 CC1=CCC2OC12CO       2.50069    1.603770    1.112720   1.8030   76.62 -0.2362  0.0094  0.2455  1123.4806  0.158569 -423.019364 -423.010656 -423.009712 -423.052600  33.099 -1857.471821 -1868.894367 -1879.563275 -1728.816788
107555  gdb_107556                 CC1=CCN2CC12CO       2.45052    1.586100    1.122290   1.6426   80.57 -0.2181  0.0195  0.2376  1137.1349  0.170854 -403.129997 -403.121125 -403.120181 -403.163299  33.868 -1914.624085 -1926.832273 -1938.094177 -1779.272904
107556  gdb_107557                 CCC12CC1CC=C2C       2.02253    1.610620    1.243180   0.2701   91.00 -0.2162  0.0316  0.2477  1187.4996  0.205797 -351.170780 -351.161484 -351.160540 -351.204347  36.161 -2225.153189 -2239.762226 -2252.803118 -2070.475986
107557  gdb_107558                 CCC12NC1CC=C2C       2.07548    1.615470    1.227380   1.5824   87.55 -0.2226  0.0263  0.2490  1171.8542  0.194446 -367.211069 -367.201917 -367.200973 -367.244514  35.353 -2101.830728 -2115.640946 -2128.088842 -1953.454342
107558  gdb_107559                 CCC12OC1CC=C2C       2.12300    1.614820    1.207910   1.7850   83.50 -0.2313  0.0138  0.2451  1161.6453  0.181477 -387.096844 -387.087725 -387.086781 -387.130378  34.771 -2042.424451 -2055.366824 -2067.221724 -1900.841478
107559  gdb_107560                 CCC12OC1CN=C2N       2.26528    1.641100    1.234620   2.2395   76.07 -0.2290  0.0186  0.2476  1098.4193  0.160000 -419.211550 -419.202968 -419.202024 -419.244495  33.097 -1817.195155 -1828.696140 -1839.365048 -1687.997327
107560  gdb_107561                 COC12CC1CC=C2C       2.08815    1.719730    1.283800   1.0093   84.08 -0.2219  0.0253  0.2472  1118.3160  0.181820 -387.085004 -387.075954 -387.075009 -387.118314  34.616 -2034.994744 -2047.980416 -2059.834688 -1893.271209
107561  gdb_107562                 NC1=NCC2OC12CO       2.68698    1.636450    1.153010   1.7264   69.40 -0.2253  0.0193  0.2445  1053.6974  0.137187 -455.136668 -455.128603 -455.127659 -455.168998  31.342 -1633.872794 -1643.920468 -1653.403384 -1517.403986
107562  gdb_107563                 CCC12CC1CC=CC2       2.63458    1.303810    1.170040   0.2428   90.26 -0.2332  0.0327  0.2659  1222.3228  0.207434 -351.168662 -351.159928 -351.158984 -351.201763  34.736 -2223.824125 -2238.785822 -2251.826714 -2068.854502
107563  gdb_107564                 CCC12CC1CN=CO2       3.26897    1.324700    1.094080   2.1460   79.39 -0.2411  0.0302  0.2712  1172.9046  0.171912 -403.155055 -403.146617 -403.145673 -403.188150  32.290 -1930.348206 -1942.828732 -1954.090636 -1794.867130
107564  gdb_107565                 CCC12CC1OC=NC2       2.71665    1.374460    1.222800   2.1454   78.51 -0.2412  0.0291  0.2703  1132.4411  0.172075 -403.150202 -403.141782 -403.140837 -403.183379  32.217 -1927.302905 -1939.794726 -1951.056003 -1791.873285
107565  gdb_107566                 CCC12CC=CCC1O2       3.29475    1.269290    1.041220   1.6947   83.33 -0.2408  0.0292  0.2700  1228.7490  0.183024 -387.100586 -387.091957 -387.091013 -387.133854  33.366 -2044.772589 -2058.022442 -2069.877342 -1903.022699
107566  gdb_107567                 COC12CC1CC=CC2       2.77670    1.365680    1.209660   1.1836   83.35 -0.2363  0.0278  0.2641  1148.4048  0.183251 -387.083495 -387.074982 -387.074038 -387.116403  33.268 -2034.047833 -2047.370477 -2059.225377 -1892.072039
107567  gdb_107568                 COC12CC1OC=NC2       2.87946    1.432470    1.264700   1.5826   71.68 -0.2353  0.0235  0.2588  1061.5641  0.147970 -439.062901 -439.054726 -439.053782 -439.095841  30.719 -1736.187509 -1747.055337 -1757.131249 -1613.724107
107568  gdb_107569                 OCC12CC1CC=CC2       3.17209    1.259240    1.040690   1.4910   83.65 -0.2334  0.0328  0.2661  1211.4239  0.183865 -387.090247 -387.081684 -387.080740 -387.123259  33.498 -2038.284774 -2051.576042 -2063.430942 -1896.374241
107569  gdb_107570                 OCC12CC1CN=CO2       3.29384    1.340110    1.100190   0.9359   72.05 -0.2509  0.0227  0.2736  1115.6075  0.148778 -439.076111 -439.068019 -439.067075 -439.108971  30.763 -1744.476903 -1755.396814 -1765.472726 -1621.963300
107570  gdb_107571                 OCC12CC1OC=NC2       3.33269    1.302490    1.077200   2.9157   71.94 -0.2432  0.0293  0.2725  1125.8193  0.148642 -439.070992 -439.062792 -439.061848 -439.103980  30.888 -1741.264684 -1752.116825 -1762.192737 -1618.831403
107571  gdb_107572                 OCC12CC=CCC1N2       3.31292    1.269280    1.054130   2.3470   79.36 -0.2413  0.0172  0.2585  1180.7482  0.173164 -403.139072 -403.130834 -403.129890 -403.171964  32.198 -1920.318730 -1932.924758 -1944.186662 -1784.710270
107572  gdb_107573                 OCC12CC=CCC1O2       3.35602    1.283710    1.053650   1.8505   75.93 -0.2445  0.0251  0.2696  1166.4523  0.159973 -423.023042 -423.014800 -423.013856 -423.056063  31.749 -1859.779799 -1871.494764 -1882.163672 -1730.989852
107573  gdb_107574                 OCC12CN1CC=CC2       3.20861    1.290470    1.065300   1.7118   79.71 -0.2265  0.0213  0.2478  1174.8921  0.172023 -403.126131 -403.117725 -403.116780 -403.159103  32.690 -1912.198136 -1924.698742 -1935.960019 -1776.639876
107574  gdb_107575                 CCC12CC1CCC2=O       2.59563    1.500480    1.104440   2.9120   82.36 -0.2330 -0.0079  0.2251  1175.6664  0.183269 -387.125462 -387.116752 -387.115808 -387.158681  33.666 -2060.382503 -2073.581528 -2085.436428 -1918.601865
107575  gdb_107576                 CCC12CC1CNC2=O       2.62110    1.545300    1.125540   3.5971   79.15 -0.2359  0.0321  0.2680  1139.9642  0.172500 -403.193393 -403.184782 -403.183838 -403.226537  32.947 -1954.405646 -1966.777613 -1978.039517 -1818.955318
107576  gdb_107577                 CCC12CC1COC2=N       2.63756    1.543740    1.126230   2.9221   80.21 -0.2515  0.0279  0.2795  1139.6761  0.172294 -403.167227 -403.158775 -403.157831 -403.200172  32.545 -1937.986245 -1950.457987 -1961.719891 -1802.411043
107577  gdb_107578                 CCC12CC1COC2=O       2.66023    1.554760    1.136470   4.2192   75.01 -0.2597  0.0123  0.2719  1117.5198  0.160099 -423.069499 -423.061158 -423.060213 -423.102452  31.603 -1888.931984 -1900.584826 -1911.253107 -1760.099367
107578  gdb_107579                 CCC12CC1OCC2=O       2.66361    1.512960    1.111100   2.0414   75.26 -0.2357 -0.0216  0.2141  1131.8843  0.158709 -423.036815 -423.028230 -423.027286 -423.070096  32.343 -1868.422480 -1879.922210 -1890.591118 -1739.795685
107579  gdb_107580                 CCC12CN1CCC2=O       2.61341    1.540040    1.123580   2.0577   78.98 -0.2384 -0.0218  0.2166  1145.1926  0.171234 -403.160206 -403.151575 -403.150631 -403.193468  32.932 -1933.580505 -1945.939922 -1957.201826 -1798.204223
107580  gdb_107581                 CCC12NC1CCC2=O       2.63437    1.522740    1.114250   3.0716   78.82 -0.2278 -0.0146  0.2133  1151.2299  0.171671 -403.166053 -403.157431 -403.156487 -403.199257  32.980 -1937.249550 -1949.614615 -1960.876519 -1801.836873
107581  gdb_107582                 CCC12NC1CNC2=O       2.65915    1.569190    1.131220   3.8809   75.75 -0.2296  0.0264  0.2560  1117.4330  0.160986 -419.232347 -419.223880 -419.222936 -419.265323  32.223 -1830.245460 -1841.818609 -1852.487517 -1701.067085
107582  gdb_107583                 CCC12NC1COC2=N       2.68045    1.567150    1.131730   3.4083   76.84 -0.2448  0.0204  0.2652  1117.2114  0.160723 -419.206274 -419.197948 -419.197004 -419.239123  31.814 -1813.884418 -1825.546045 -1836.214953 -1684.626349
107583  gdb_107584                 CCC12NC1COC2=O       2.70029    1.578300    1.141470   4.8460   71.64 -0.2475  0.0045  0.2520  1095.5142  0.148543 -439.107288 -439.099090 -439.098146 -439.140092  30.872 -1764.040751 -1774.894146 -1784.970058 -1641.492008
107584  gdb_107585                 CCC12OC1CCC2=O       2.66535    1.538830    1.122740   2.6482   75.08 -0.2377 -0.0269  0.2109  1131.5151  0.158828 -423.050297 -423.041709 -423.040765 -423.083653  32.295 -1876.882557 -1888.380404 -1899.049312 -1748.302825
107585  gdb_107586                 CCC12OC1CNC2=O       2.69592    1.586420    1.138110   3.7200   72.03 -0.2399  0.0119  0.2518  1097.8420  0.148148 -439.115928 -439.107523 -439.106579 -439.148945  31.562 -1769.462428 -1780.185930 -1790.261842 -1647.047345
107586  gdb_107587                 CCC12OC1COC2=N       2.72048    1.583910    1.140390   3.0095   73.18 -0.2620  0.0065  0.2685  1097.0203  0.147886 -439.090104 -439.081841 -439.080897 -439.123015  31.124 -1753.257636 -1764.070244 -1774.146156 -1630.776037
107587  gdb_107588                 CCC12OC1COC2=O       2.73973    1.594370    1.148800   4.0626   68.01 -0.2602 -0.0101  0.2501  1076.0916  0.135689 -458.990060 -458.981924 -458.980980 -459.022920  30.199 -1702.750064 -1712.753813 -1722.236729 -1586.974026
107588  gdb_107589                 CNC12CC1COC2=N       2.66708    1.599340    1.151430   2.1829   76.89 -0.2222  0.0250  0.2472  1100.8373  0.161086 -419.203510 -419.195156 -419.194212 -419.236326  31.947 -1812.149983 -1823.794040 -1834.462948 -1682.871206
107589  gdb_107590                 CNC12CC1COC2=O       2.68461    1.608700    1.160350   3.4073   71.71 -0.2271  0.0094  0.2365  1080.0647  0.148930 -439.105296 -439.097067 -439.096123 -439.138076  30.988 -1762.790753 -1773.624696 -1783.700608 -1640.226950
107590  gdb_107591                 CNC12CC1NCC2=O       2.66236    1.554570    1.130170   1.6280   75.53 -0.1984 -0.0148  0.1836  1114.3713  0.160588 -419.194206 -419.185657 -419.184713 -419.227282  32.549 -1806.311639 -1817.833332 -1828.502240 -1677.196015
107591  gdb_107592                 CNC12CC1OCC2=O       2.68565    1.567100    1.134170   1.2603   72.13 -0.2148 -0.0240  0.1908  1094.1995  0.147438 -439.072410 -439.063920 -439.062976 -439.105548  31.769 -1742.154492 -1752.824655 -1762.900567 -1619.815337
107592  gdb_107593                 COC12CC1CCC2=O       2.62461    1.604940    1.153460   2.7507   75.74 -0.2282 -0.0140  0.2142  1103.7154  0.159120 -423.035588 -423.027107 -423.026163 -423.068559  32.216 -1867.652527 -1879.217518 -1889.886426 -1738.831204
107593  gdb_107594                 COC12CC1CNC2=O       2.64348    1.653880    1.176460   3.2875   72.46 -0.2303  0.0269  0.2571  1069.3543  0.148399 -439.103426 -439.095053 -439.094109 -439.136292  31.493 -1761.617311 -1772.360892 -1782.436804 -1639.107474
107594  gdb_107595                 COC12CC1COC2=N       2.66709    1.652770    1.178350   2.4956   73.58 -0.2510  0.0226  0.2736  1068.2478  0.148106 -439.077002 -439.068772 -439.067828 -439.109720  31.121 -1745.036013 -1755.869328 -1765.945240 -1622.433305
107595  gdb_107596                 COC12CC1COC2=O       2.68767    1.663150    1.187580   3.7509   68.39 -0.2509  0.0060  0.2569  1047.2775  0.135981 -458.978747 -458.970646 -458.969702 -459.011423  30.149 -1695.651055 -1705.676766 -1715.159682 -1579.759555
107596  gdb_107597                 COC12CC1NCC2=O       2.66927    1.604760    1.155420   1.8088   72.10 -0.2114 -0.0190  0.1925  1081.3863  0.147608 -439.067855 -439.059425 -439.058480 -439.100832  31.727 -1739.296188 -1750.004002 -1760.079286 -1616.856005
107597  gdb_107598                 COC12CC1OCC2=O       2.69268    1.617920    1.159980   2.0251   68.71 -0.2326 -0.0284  0.2042  1061.3418  0.134432 -458.945474 -458.937090 -458.936146 -458.978540  30.961 -1674.771948 -1684.620074 -1694.102990 -1559.125177
107598  gdb_107599                 OCC12CC1CCC2=O       2.66760    1.535750    1.124590   3.7446   75.20 -0.2476 -0.0213  0.2263  1110.8939  0.160460 -423.049680 -423.041512 -423.040567 -423.082354  31.712 -1876.495383 -1888.256785 -1898.925065 -1747.487691
107599  gdb_107600                 OCC12CC1CNC2=O       2.69881    1.589330    1.152450   4.8675   71.98 -0.2514  0.0204  0.2718  1072.0005  0.149853 -439.118543 -439.110551 -439.109607 -439.150987  30.844 -1771.103364 -1782.086027 -1792.161939 -1648.328719
107600  gdb_107601                 OCC12CC1COC2=N       2.70562    1.591330    1.152990   3.8144   73.14 -0.2537  0.0163  0.2700  1071.1952  0.149618 -439.093327 -439.085480 -439.084536 -439.125643  30.438 -1755.280097 -1766.353749 -1776.429661 -1632.425130
107601  gdb_107602                 OCC12CC1COC2=O       2.72764    1.599110    1.160910   4.4605   67.92 -0.2660  0.0005  0.2665  1051.7153  0.137370 -458.993266 -458.985493 -458.984549 -459.025607  29.607 -1704.761858 -1714.993392 -1724.476308 -1588.660143
107602  gdb_107603                 OCC12CC1NCC2=O       2.72125    1.533980    1.126600   3.1571   71.57 -0.2227 -0.0254  0.1973  1087.8969  0.148980 -439.082206 -439.074088 -439.073144 -439.114893  31.217 -1748.301570 -1759.205166 -1769.281078 -1625.679409
107603  gdb_107604                 OCC12CC1OCC2=O       2.74548    1.546600    1.131930   2.1217   68.24 -0.2485 -0.0345  0.2140  1066.9365  0.135857 -458.959990 -458.951927 -458.950983 -458.992744  30.429 -1683.880868 -1693.930425 -1703.413341 -1568.038314
107604  gdb_107605                 OCC12CN1CCC2=O       2.68558    1.578740    1.145980   3.2668   71.85 -0.2473 -0.0346  0.2127  1079.7058  0.148501 -439.083091 -439.075027 -439.074082 -439.115718  30.968 -1748.856915 -1759.794397 -1769.869682 -1626.197104
107605  gdb_107606                 OCC12NC1CCC2=O       2.71277    1.554190    1.131570   3.6104   71.65 -0.2406 -0.0277  0.2129  1088.7422  0.148739 -439.089133 -439.081016 -439.080071 -439.121880  31.092 -1752.648325 -1763.552549 -1773.627833 -1630.063814
107606  gdb_107607                 OCC12NC1CNC2=O       2.74320    1.612080    1.157720   4.8632   68.59 -0.2428  0.0143  0.2571  1050.2766  0.138264 -455.156600 -455.148742 -455.147798 -455.188952  30.111 -1646.380303 -1656.557872 -1666.040788 -1529.925300
107607  gdb_107608                 OCC12NC1COC2=N       2.75475    1.612480    1.157610   3.9284   69.79 -0.2542  0.0094  0.2636  1049.8617  0.138004 -455.131419 -455.123698 -455.122754 -455.163663  29.700 -1630.578999 -1640.842536 -1650.325452 -1514.056225
107608  gdb_107609                 OCC12NC1COC2=O       2.73575    1.546810    1.121770   4.6196   64.54 -0.2471  0.0044  0.2515  1059.7889  0.125187 -475.029240 -475.021224 -475.020280 -475.061963  29.549 -1578.731695 -1587.921565 -1596.811485 -1469.247063
107609  gdb_107610                 OCC12OC1CCC2=O       2.53740    1.601590    1.194670   2.6442   67.77 -0.2470 -0.0391  0.2079  1057.0325  0.135956 -458.971406 -458.963341 -458.962396 -459.004183  30.458 -1691.044511 -1701.092813 -1710.575101 -1575.216390
107610  gdb_107611                 OCC12OC1CNC2=O       2.78474    1.624640    1.158560   5.2734   64.92 -0.2517 -0.0014  0.2503  1034.2300  0.125356 -475.038146 -475.030362 -475.029418 -475.070438  29.497 -1584.320290 -1593.655742 -1602.545662 -1474.565201
107611  gdb_107612                 OCC12OC1COC2=N       2.80121    1.623390    1.159200   4.3084   66.16 -0.2601 -0.0058  0.2543  1033.6376  0.125092 -475.013137 -475.005494 -475.004550 -475.045321  29.066 -1568.626918 -1578.050848 -1586.940768 -1458.804058
107612  gdb_107613                 OCC12OC1COC2=O       2.81563    1.633780    1.166980   4.6693   60.96 -0.2681 -0.0228  0.2454  1014.4787  0.112786 -494.910774 -494.903195 -494.902251 -494.942985  28.286 -1516.664153 -1525.239691 -1533.536615 -1413.595799
107613  gdb_107614                  CC1CCC2CC12CO       2.39094    1.468990    1.095130   1.4967   85.20 -0.2598  0.0726  0.3324  1210.8491  0.206694 -388.295659 -388.286442 -388.285498 -388.329189  36.034 -2166.840033 -2181.498015 -2194.538908 -2011.883588
107614  gdb_107615                  CC1CCC2NC12CO       2.41598    1.468150    1.081980   2.4559   81.56 -0.2235  0.0646  0.2881  1203.7843  0.195486 -404.341790 -404.332662 -404.331718 -404.375239  35.233 -2047.183479 -2061.008130 -2073.456026 -1898.553580
107615  gdb_107616                  CC1CCC2OC12CO       2.51282    1.510970    1.113850   1.9152   77.37 -0.2552  0.0720  0.3272  1159.2223  0.182906 -424.228041 -424.219124 -424.218180 -424.261550  34.298 -1988.075896 -2001.144399 -2012.999299 -1846.221212
107616  gdb_107617                  CC1CCN2CC12CO       2.40131    1.479730    1.107900   2.8283   80.99 -0.2361  0.0776  0.3137  1189.8428  0.195711 -404.338168 -404.329402 -404.328458 -404.371208  34.512 -2044.910641 -2058.962451 -2071.410347 -1896.024091
107617  gdb_107618                  CC1COC2CC12CO       2.45185    1.478400    1.110210   1.8840   77.72 -0.2272  0.0685  0.2957  1163.1427  0.182543 -424.210640 -424.201602 -424.200658 -424.244126  34.582 -1977.156612 -1990.149186 -2002.004086 -1835.287495
107618  gdb_107619                  CC1OCC2CC12CO       2.47327    1.502140    1.127440   2.6623   78.54 -0.2466  0.0668  0.3134  1153.2796  0.182576 -424.219642 -424.210637 -424.209693 -424.253060  34.465 -1982.805448 -1995.818730 -2007.673630 -1840.893660
107619  gdb_107620                  CC1OCC2NC12CO       2.54052    1.511220    1.136290   4.0650   75.44 -0.2371  0.0563  0.2934  1130.8242  0.171041 -440.259204 -440.250300 -440.249356 -440.292664  33.674 -1859.026788 -1871.214268 -1882.476172 -1723.518729
107620  gdb_107621                  CC1OCC2OC12CO       2.60718    1.527130    1.142480   2.0196   70.97 -0.2542  0.0639  0.3182  1107.3412  0.158615 -460.146578 -460.137865 -460.136920 -460.179989  32.758 -1800.623898 -1812.042679 -1822.710960 -1671.822655
107621  gdb_107622                  CCC12CC1CCC2C       2.02831    1.483690    1.193340   0.2101   91.61 -0.2524  0.0808  0.3331  1250.2137  0.230132 -352.373909 -352.364447 -352.363503 -352.407731  37.347 -2352.275845 -2368.557821 -2382.784705 -2184.387694
107622  gdb_107623                  CCC12CC1CCC2O       2.42284    1.463570    1.098340   1.4415   84.57 -0.2482  0.0740  0.3222  1216.6333  0.206625 -388.300522 -388.291296 -388.290352 -388.334079  36.168 -2169.891609 -2184.543944 -2197.584836 -2014.952107
107623  gdb_107624                  CCC12CC1COC2C       2.13570    1.491190    1.222860   1.5240   84.91 -0.2452  0.0820  0.3272  1196.9228  0.206021 -388.297739 -388.288477 -388.287533 -388.331472  35.796 -2168.145251 -2182.774996 -2195.815888 -2013.316191
107624  gdb_107625                  CCC12CC1OCC2C       2.40011    1.444130    1.087050   1.4974   84.26 -0.2234  0.0766  0.2999  1228.9181  0.205866 -388.288358 -388.279026 -388.278082 -388.322302  35.957 -2162.258590 -2176.844409 -2189.885301 -2007.561933
107625  gdb_107626                  CCC12CC1OCC2O       2.48282    1.470510    1.114370   1.3186   77.09 -0.2316  0.0654  0.2971  1169.6774  0.182445 -424.214074 -424.205059 -424.204115 -424.247548  34.689 -1979.311478 -1992.318485 -2004.173385 -1837.434831
107626  gdb_107627                  CCC12CN1CCC2O       2.44767    1.503330    1.123470   2.1322   81.46 -0.2268  0.0644  0.2912  1184.0914  0.194754 -404.335564 -404.326409 -404.325465 -404.369252  35.338 -2043.276608 -2057.084316 -2069.532212 -1894.796683
107627  gdb_107628                  CCC12NC1CCC2O       2.52116    1.476850    1.117940   2.1231   81.08 -0.2325  0.0683  0.3008  1185.8387  0.195515 -404.346292 -404.337263 -404.336319 -404.379853  35.113 -2050.008525 -2063.895299 -2076.343195 -1901.448906
107628  gdb_107629                  CCC12NC1COC2C       2.19078    1.486680    1.225570   2.9186   81.77 -0.2333  0.0725  0.3057  1178.4738  0.194569 -404.338703 -404.329541 -404.328597 -404.372466  35.000 -2045.246359 -2059.049674 -2071.497570 -1896.813497
107629  gdb_107630                  CCC12OC1CCC2C       2.15605    1.491910    1.179170   1.7960   84.38 -0.2497  0.0804  0.3302  1214.5324  0.205976 -388.305685 -388.296397 -388.295453 -388.339513  35.864 -2173.131438 -2187.744868 -2200.785760 -2018.361991
107630  gdb_107631                  CCC12OC1CCC2O       2.55676    1.500230    1.119960   1.6948   77.35 -0.2470  0.0736  0.3205  1166.4393  0.182640 -424.231109 -424.222118 -424.221174 -424.264768  34.509 -1990.001094 -2003.023161 -2014.878061 -1848.240536
107631  gdb_107632                  CCC12OC1COC2C       2.56082    1.493930    1.122700   2.2018   78.15 -0.2500  0.0753  0.3253  1170.7201  0.181768 -424.223666 -424.214575 -424.213630 -424.257506  34.291 -1985.330544 -1998.289860 -2010.144133 -1843.683565
107632  gdb_107633                  COC12CC1CCC2C       2.09585    1.581300    1.231940   1.2299   84.78 -0.2362  0.0825  0.3187  1178.3193  0.206047 -388.288122 -388.278855 -388.277911 -388.321821  35.833 -2162.110497 -2176.737105 -2189.777997 -2007.260101
107633  gdb_107634                  COC12CC1CCC2O       2.43811    1.560470    1.148750   1.5648   77.76 -0.2368  0.0699  0.3067  1144.3252  0.182649 -424.213531 -424.204561 -424.203616 -424.246811  34.654 -1978.970741 -1992.005985 -2003.860258 -1836.972357
107634  gdb_107635                  COC12CC1COC2C       2.46183    1.556510    1.154180   1.2657   78.43 -0.2476  0.0849  0.3325  1146.3843  0.181841 -424.209577 -424.200487 -424.199543 -424.243224  34.364 -1976.489570 -1989.449514 -2001.304414 -1834.721482
107635  gdb_107636                  COC12CC1OCC2C       2.42627    1.540880    1.137930   2.1538   77.50 -0.2246  0.0766  0.3012  1155.5018  0.181695 -424.200884 -424.191740 -424.190796 -424.234601  34.535 -1971.034634 -1983.960692 -1995.815592 -1829.310472
107636  gdb_107637                  COC12CC1OCC2O       2.49892    1.566240    1.164960   1.7917   70.32 -0.2318  0.0601  0.2918  1098.8842  0.158375 -460.125552 -460.116776 -460.115832 -460.158769  33.215 -1787.429894 -1798.809142 -1809.478050 -1658.506915
107637  gdb_107638                  OCC12CC1CCC2O       2.51690    1.497220    1.122300   3.2304   77.80 -0.2472  0.0596  0.3069  1148.4816  0.183798 -424.223488 -424.214774 -424.213829 -424.256501  34.328 -1985.218848 -1998.414735 -2010.269007 -1843.052919
107638  gdb_107639                  OCC12CC1OCC2O       2.58086    1.500780    1.135820   2.2908   70.42 -0.2373  0.0483  0.2856  1103.2344  0.159483 -460.135434 -460.126842 -460.125898 -460.168519  32.981 -1793.630938 -1805.125647 -1815.794555 -1664.625127
107639  gdb_107640                  OCC12CN1CCC2O       2.51990    1.539510    1.143230   3.7702   74.18 -0.2341  0.0501  0.2843  1117.8149  0.171998 -440.258005 -440.249393 -440.248449 -440.291025  33.533 -1858.274405 -1870.645117 -1881.907021 -1722.490242
107640  gdb_107641                  OCC12NC1CCC2O       2.60603    1.513310    1.143770   2.4986   73.88 -0.2432  0.0689  0.3121  1116.9351  0.172928 -440.270286 -440.261867 -440.260923 -440.303150  33.040 -1865.980843 -1878.472664 -1889.734568 -1730.098789
107641  gdb_107642                  OCC12OC1CCC2O       2.63963    1.529800    1.140810   3.1310   70.16 -0.2531  0.0621  0.3152  1101.8008  0.159864 -460.153173 -460.144748 -460.143804 -460.186091  32.556 -1804.762320 -1816.361824 -1827.030732 -1675.651715
107642  gdb_107643                 CCC12CC1CCC=C2       2.96420    1.260070    1.038810   0.2968   91.30 -0.2267  0.0245  0.2512  1276.6220  0.207470 -351.165379 -351.156547 -351.155603 -351.198701  34.855 -2221.764013 -2236.664214 -2249.705106 -2066.933070
107643  gdb_107644                 CCC12CC1COC=N2       3.35333    1.294810    1.085300   1.9045   79.91 -0.2304  0.0199  0.2503  1178.9504  0.171994 -403.154937 -403.146498 -403.145554 -403.187961  32.283 -1930.274160 -1942.754059 -1954.015963 -1794.748531
107644  gdb_107645                 CCC12CC1OCC=C2       3.13387    1.282920    1.060970   1.3310   84.29 -0.2316  0.0146  0.2461  1218.1033  0.183004 -387.080778 -387.072145 -387.071201 -387.113956  33.504 -2032.342891 -2045.590234 -2057.445134 -1890.536525
107645  gdb_107646                 CCC12NC1CCC=C2       3.09337    1.261110    1.037460   1.5886   87.69 -0.2303  0.0197  0.2500  1257.4588  0.196009 -367.207872 -367.199167 -367.198222 -367.241165  34.075 -2099.824582 -2113.915296 -2126.362565 -1951.352815
107646  gdb_107647                 CCC12OC1CCC=C2       3.22404    1.260650    1.036700   1.9130   83.82 -0.2401  0.0076  0.2478  1241.1859  0.183166 -387.094022 -387.085343 -387.084399 -387.127398  33.460 -2040.653620 -2053.872098 -2065.726998 -1898.971501
107647  gdb_107648                 COC12CC1CCC=C2       3.07571    1.327350    1.088350   0.8523   84.53 -0.2310  0.0166  0.2476  1198.6080  0.183166 -387.078442 -387.069806 -387.068861 -387.111601  33.434 -2030.877030 -2044.122490 -2055.976763 -1889.058741
107648  gdb_107649                 COC12CC1OCC=C2       3.25341    1.353990    1.112260   1.5685   77.54 -0.2358  0.0073  0.2431  1140.9707  0.158693 -422.992818 -422.984379 -422.983435 -423.025797  32.096 -1840.813967 -1852.405313 -1863.074221 -1711.997664
107649  gdb_107650                 OCC12CC1CCC=C2       2.97050    1.271950    1.043420   1.6762   83.90 -0.2340  0.0160  0.2499  1219.2445  0.184127 -387.086689 -387.078078 -387.077134 -387.119933  33.546 -2036.052097 -2049.313245 -2061.168145 -1894.287146
107650  gdb_107651                 OCC12CC1COC=N2       3.33839    1.329830    1.099280   2.8717   72.59 -0.2434  0.0096  0.2530  1113.9235  0.149176 -439.078533 -439.070562 -439.069618 -439.111166  30.470 -1745.996729 -1756.992570 -1767.068482 -1623.340683
107651  gdb_107652                 OCC12CC1OCC=C2       3.16942    1.305050    1.073110   2.1130   77.33 -0.2330  0.0163  0.2493  1156.0442  0.159607 -423.001568 -422.993166 -422.992222 -423.034543  32.161 -1846.304670 -1857.919235 -1868.588143 -1717.485858
107652  gdb_107653                 OCC12CN1CCC=C2       2.99794    1.341670    1.091450   0.8374   80.73 -0.2164  0.0189  0.2353  1167.1873  0.172020 -403.122047 -403.113547 -403.112603 -403.155147  32.754 -1909.635389 -1922.077010 -1933.338914 -1774.157451
107653  gdb_107654                 OCC12NC1CCC=C2       3.13445    1.272270    1.079110   1.2759   80.35 -0.2304  0.0136  0.2440  1183.6237  0.172639 -403.130510 -403.121941 -403.120996 -403.163723  32.869 -1914.945997 -1927.344320 -1938.605597 -1779.538968
107654  gdb_107655                 OCC12OC1CCC=C2       3.26678    1.278100    1.045470   2.2821   76.46 -0.2458  0.0035  0.2492  1179.6871  0.160122 -423.016882 -423.008588 -423.007643 -423.049995  31.820 -1855.914343 -1867.596678 -1878.264959 -1727.182127
107655  gdb_107656                  CCC12CC1CCCC2       2.90239    1.197050    1.007690   0.1802   92.07 -0.2517  0.0827  0.3344  1336.0186  0.231463 -352.372300 -352.363275 -352.362331 -352.405638  36.202 -2351.266183 -2367.822380 -2382.049264 -2183.074318
107656  gdb_107657                  CCC12CC1CCCO2       2.97537    1.276400    1.064480   1.1990   85.17 -0.2211  0.0807  0.3018  1256.8748  0.207026 -388.290641 -388.281777 -388.280833 -388.323910  34.966 -2163.691193 -2178.570686 -2191.611578 -2008.570968
107657  gdb_107658                  CCC12CC1CCOC2       3.01601    1.231230    1.038750   1.3261   85.19 -0.2428  0.0838  0.3266  1272.3017  0.207546 -388.291081 -388.282278 -388.281334 -388.324350  34.579 -2163.967297 -2178.885068 -2191.925960 -2008.847072
107658  gdb_107659                  CCC12CC1COCC2       3.05359    1.204420    1.023940   1.2394   85.06 -0.2438  0.0795  0.3233  1280.9777  0.207478 -388.289112 -388.280327 -388.279383 -388.322322  34.592 -2162.731731 -2177.660798 -2190.701690 -2007.574483
107659  gdb_107660                  CCC12CC1COCO2       3.11666    1.290760    1.084600   1.5440   77.88 -0.2357  0.0751  0.3108  1201.6518  0.183311 -424.212903 -424.204355 -424.203411 -424.245986  33.149 -1978.576665 -1991.876718 -2003.731618 -1836.454662
107660  gdb_107661                  CCC12CC1OCCC2       3.01092    1.229460    1.035480   1.4494   85.19 -0.2350  0.0847  0.3197  1272.0389  0.207101 -388.289492 -388.280663 -388.279719 -388.322695  34.843 -2162.970185 -2177.871641 -2190.912533 -2007.808544
107661  gdb_107662                  CCC12CC1OCCO2       3.08438    1.307290    1.090710   0.4695   78.46 -0.2260  0.0807  0.3067  1197.0036  0.182454 -424.205851 -424.197137 -424.196193 -424.239118  33.650 -1974.151472 -1987.347358 -1999.202258 -1832.144930
107662  gdb_107663                  CCC12CC1OCOC2       3.13320    1.262570    1.065250   1.9528   77.83 -0.2459  0.0826  0.3284  1210.7447  0.183551 -424.213863 -424.205350 -424.204405 -424.246886  32.997 -1979.179074 -1992.501090 -2004.355362 -1837.019420
107663  gdb_107664                  CCC12CCCCC1O2       3.12676    1.216030    1.021400   1.6576   84.98 -0.2530  0.0832  0.3361  1288.3069  0.207171 -388.306962 -388.298040 -388.297096 -388.340507  34.812 -2173.932767 -2188.775865 -2201.816757 -2018.985735
107664  gdb_107665                  CCC12CCOCC1N2       3.18057    1.210730    1.028040   0.7349   81.58 -0.2402  0.0726  0.3128  1256.8899  0.196078 -404.334088 -404.325421 -404.324477 -404.367302  33.762 -2042.350405 -2056.464337 -2068.912233 -1893.573041
107665  gdb_107666                  CCC12CCOCC1O2       3.30417    1.220520    1.036890   1.3181   78.06 -0.2490  0.0795  0.3285  1234.2873  0.183187 -424.222251 -424.213596 -424.212652 -424.255591  33.203 -1984.442619 -1997.675529 -2009.530429 -1842.481886
107666  gdb_107667                  CCC12CN1CCOC2       3.04522    1.269220    1.067620   0.4326   81.95 -0.2177  0.0854  0.3031  1233.3894  0.195593 -404.325411 -404.316720 -404.315776 -404.358678  33.766 -2036.905509 -2051.004381 -2063.452277 -1888.161403
107667  gdb_107668                  CCC12COCCC1N2       3.15084    1.240270    1.045580   1.7621   81.57 -0.2352  0.0829  0.3181  1246.3386  0.196433 -404.337221 -404.328562 -404.327618 -404.370475  33.647 -2044.316390 -2058.435343 -2070.883239 -1895.564127
107668  gdb_107669                  CCC12COCCC1O2       3.20252    1.254190    1.048530   2.4071   78.16 -0.2514  0.0813  0.3327  1228.4822  0.183205 -424.220813 -424.212170 -424.211226 -424.254170  33.158 -1983.540261 -1996.780701 -2008.635601 -1841.590195
107669  gdb_107670                  COC12CC1CCCC2       2.99500    1.260370    1.056560   1.0078   85.32 -0.2403  0.0845  0.3249  1255.2497  0.207302 -388.287746 -388.278935 -388.277991 -388.320880  34.754 -2161.874554 -2176.787305 -2189.828197 -2006.669616
107670  gdb_107671                  COC12CC1CCOC2       3.12039    1.293870    1.088360   0.5230   78.42 -0.2364  0.0857  0.3220  1193.7393  0.183356 -424.204629 -424.196007 -424.195062 -424.237780  33.165 -1973.384656 -1986.638273 -1998.492546 -1831.305323
107671  gdb_107672                  COC12CC1COCC2       3.16494    1.267650    1.073730   1.8464   78.36 -0.2455  0.0817  0.3272  1200.7873  0.183297 -424.203862 -424.195292 -424.194348 -424.236879  33.134 -1972.903356 -1986.189604 -1998.044504 -1830.739937
107672  gdb_107673                  COC12CC1OCCC2       3.10968    1.296710    1.086690   1.9461   78.48 -0.2369  0.0877  0.3246  1192.6820  0.182966 -424.204016 -424.195403 -424.194459 -424.237039  33.377 -1972.999993 -1986.259258 -1998.114158 -1830.840339
107673  gdb_107674                  COC12CC1OCOC2       3.24283    1.329870    1.117160   1.7768   71.13 -0.2463  0.0855  0.3318  1133.3561  0.159310 -460.126497 -460.118160 -460.117215 -460.159414  31.600 -1788.022890 -1799.677614 -1810.345895 -1658.911658
107674  gdb_107675                  OCC12CC1CCCC2       2.93487    1.214230    1.018600   1.3203   85.13 -0.2567  0.0749  0.3316  1273.4349  0.207953 -388.293553 -388.284707 -388.283763 -388.326813  34.942 -2165.518499 -2180.409287 -2193.450179 -2010.392626
107675  gdb_107676                  OCC12CC1CCCO2       2.97956    1.298590    1.074470   2.7023   77.75 -0.2326  0.0769  0.3095  1195.2517  0.184009 -424.213109 -424.204612 -424.203668 -424.246124  33.368 -1978.705932 -1992.037988 -2003.892888 -1836.541258
107676  gdb_107677                  OCC12CC1CCOC2       3.04470    1.242820    1.046310   1.8788   77.88 -0.2479  0.0739  0.3218  1212.2433  0.184380 -424.213905 -424.205429 -424.204485 -424.246898  33.111 -1979.205429 -1992.550663 -2004.405563 -1837.026950
107677  gdb_107678                  OCC12CC1COCC2       3.08619    1.222610    1.035650   1.6156   78.15 -0.2446  0.0700  0.3146  1218.2233  0.184018 -424.210166 -424.201581 -424.200637 -424.243271  33.302 -1976.859173 -1990.136008 -2001.990908 -1834.750975
107678  gdb_107679                  OCC12CC1COCO2       3.11875    1.312750    1.094730   1.8979   70.56 -0.2463  0.0718  0.3181  1140.8867  0.160247 -460.134825 -460.126629 -460.125685 -460.167681  31.577 -1793.248785 -1804.991988 -1815.660896 -1664.099275
107679  gdb_107680                  OCC12CC1OCCC2       3.03882    1.239190    1.041570   0.6298   77.91 -0.2410  0.0737  0.3147  1213.0216  0.183856 -424.211926 -424.203389 -424.202445 -424.244945  33.427 -1977.963589 -1991.270545 -2003.125445 -1835.801425
107680  gdb_107681                  OCC12CC1OCCO2       3.09086    1.328240    1.099830   1.8821   71.15 -0.2357  0.0708  0.3065  1136.8299  0.159400 -460.127491 -460.119121 -460.118177 -460.160585  32.062 -1788.646634 -1800.280650 -1810.949558 -1659.646471
107681  gdb_107682                  OCC12CC1OCOC2       3.15923    1.274640    1.072710   1.0575   70.65 -0.2516  0.0675  0.3191  1151.6233  0.160318 -460.136015 -460.127807 -460.126863 -460.168830  31.557 -1793.995520 -1805.731194 -1816.400102 -1664.820283
107682  gdb_107683                  OCC12CCCCC1N2       3.10108    1.215240    1.022860   2.5420   80.99 -0.2387  0.0708  0.3096  1247.1212  0.197229 -404.342309 -404.333801 -404.332857 -404.375373  33.668 -2047.509156 -2061.722863 -2074.170759 -1898.637666
107683  gdb_107684                  OCC12CCCCC1O2       3.18082    1.231600    1.033020   1.9848   77.56 -0.2552  0.0777  0.3329  1224.2187  0.184120 -424.229631 -424.221112 -424.220168 -424.262829  33.196 -1989.073636 -2002.391887 -2014.246787 -1847.023796
107684  gdb_107685                  OCC12CCOCC1N2       3.27192    1.218010    1.036440   1.3352   74.17 -0.2481  0.0655  0.3137  1194.8073  0.173100 -440.257509 -440.249230 -440.248286 -440.290469  32.102 -1857.963160 -1870.542833 -1881.804737 -1722.141347
107685  gdb_107686                  OCC12CCOCC1O2       3.36210    1.233990    1.046820   0.9435   70.76 -0.2542  0.0698  0.3241  1171.9080  0.160078 -460.144370 -460.136102 -460.135158 -460.177392  31.621 -1799.238358 -1810.936381 -1821.605289 -1670.193015
107686  gdb_107687                  OCC12CN1CCCC2       2.93753    1.248810    1.045480   1.9130   81.37 -0.2193  0.0731  0.2925  1235.3658  0.196130 -404.329496 -404.320824 -404.319880 -404.362672  34.103 -2039.468883 -2053.579678 -2066.027574 -1890.667674
107687  gdb_107688                  OCC12CN1CCOC2       3.05453    1.284830    1.076860   1.1269   74.56 -0.2245  0.0673  0.2918  1173.4897  0.172373 -440.247044 -440.238649 -440.237705 -440.280066  32.367 -1851.396279 -1863.903160 -1875.165064 -1715.613371
107688  gdb_107689                  OCC12COCCC1N2       3.23797    1.251290    1.057170   2.4839   74.11 -0.2452  0.0785  0.3237  1182.8568  0.173490 -440.260981 -440.252735 -440.251791 -440.293934  31.930 -1860.141871 -1872.742252 -1884.004156 -1724.315666
107689  gdb_107690                  OCC12COCCC1O2       3.25461    1.269060    1.058600   2.5759   70.82 -0.2556  0.0734  0.3290  1166.8290  0.160140 -460.143029 -460.134774 -460.133830 -460.176067  31.547 -1798.396868 -1810.103049 -1820.771957 -1669.361565
107690  gdb_107691              CC12CC3(CO)C1CC23       3.33069    1.267120    1.098110   1.1938   83.84 -0.2613  0.0743  0.3356  1191.4641  0.181811 -387.017469 -387.008742 -387.007798 -387.050572  33.971 -1992.615924 -2005.804281 -2017.659181 -1850.762494
107691  gdb_107692              CC12CC3(CO)C1OC23       3.42806    1.251010    1.085360   1.3111   75.65 -0.2316  0.0684  0.2999  1167.0784  0.157662 -422.932040 -422.923493 -422.922548 -422.965073  32.745 -1802.675225 -1814.198800 -1824.867081 -1673.892808
107692  gdb_107693              CC12NC3(CO)C1NC23       3.25215    1.331410    1.124810   1.9051   76.02 -0.2294  0.0624  0.2918  1134.0987  0.159495 -419.092033 -419.083730 -419.082785 -419.124774  32.201 -1742.197162 -1753.873222 -1764.541503 -1612.871322
107693  gdb_107694              CC12NC3(CO)C1OC23       3.26904    1.330830    1.120840   2.7194   72.16 -0.2389  0.0523  0.2912  1122.7331  0.146393 -438.968970 -438.960684 -438.959740 -439.001760  31.778 -1677.244961 -1688.043136 -1698.119048 -1554.687433
107694  gdb_107695              CC12OC3(CO)C1CC23       3.14267    1.377240    1.146050   2.2478   75.64 -0.2352  0.0762  0.3113  1124.6935  0.157836 -422.940409 -422.931998 -422.931054 -422.973240  32.601 -1807.926848 -1819.535764 -1830.204672 -1679.017674
107695  gdb_107696              CC12OC3(CO)C1NC23       3.19196    1.367410    1.138560   1.0116   72.09 -0.2362  0.0570  0.2932  1111.5849  0.146311 -438.972423 -438.964105 -438.963161 -439.005255  31.899 -1679.411749 -1690.189844 -1700.265756 -1556.880577
107696  gdb_107697              CC12OC3(CO)C1OC23       3.19804    1.368030    1.133530   1.7625   68.38 -0.2429  0.0490  0.2920  1100.5108  0.133179 -458.848616 -458.840330 -458.839386 -458.881473  31.443 -1613.992681 -1623.902303 -1633.385219 -1498.214761
107697  gdb_107698              CCC12CC3(C)C1CC23       3.25886    1.257230    1.089640   0.0601   90.63 -0.2716  0.0943  0.3659  1248.5852  0.205305 -351.098300 -351.089388 -351.088444 -351.131486  35.242 -2179.671337 -2194.521337 -2207.562229 -2024.755052
107698  gdb_107699              CCC12CC3(C)C1CN23       3.32327    1.303110    1.144840   1.5229   87.03 -0.2226  0.0933  0.3159  1196.8568  0.193486 -367.134144 -367.125284 -367.124340 -367.167340  34.626 -2053.559598 -2067.553049 -2080.000945 -1905.026963
107699  gdb_107700              CCC12CC3(C)C1OC23       3.35970    1.254080    1.084990   1.7951   82.92 -0.2269  0.0817  0.3086  1219.8729  0.180996 -387.012734 -387.003949 -387.003005 -387.045922  34.043 -1989.644669 -2002.796630 -2014.651530 -1847.844578
107700  gdb_107701              CCC12CC3(O)C1CC23       3.29346    1.274180    1.103940   1.4204   82.94 -0.2510  0.0817  0.3326  1189.6706  0.181993 -387.024653 -387.016084 -387.015140 -387.057487  33.951 -1997.123949 -2010.411452 -2022.266352 -1855.101719
107701  gdb_107702              CCC12CC3(O)C1NC23       3.33782    1.276430    1.102780   1.9956   79.24 -0.2196  0.0746  0.2941  1172.9336  0.170660 -403.059481 -403.051004 -403.050059 -403.092306  33.217 -1870.374661 -1882.830714 -1894.091991 -1734.724158
107702  gdb_107703              CCC12CC3(O)C1OC23       3.35482    1.276050    1.098470   2.8226   75.29 -0.2275  0.0719  0.2994  1161.3289  0.157451 -422.936029 -422.927539 -422.926595 -422.968943  32.832 -1805.178358 -1816.737701 -1827.406609 -1676.321268
107703  gdb_107704              CCC12NC3(C)C1NC23       3.23449    1.302300    1.108130   1.4331   83.20 -0.2186  0.0735  0.2920  1200.2533  0.182498 -383.170884 -383.162179 -383.161235 -383.204012  33.865 -1928.010107 -1941.211642 -1953.066542 -1785.812175
107704  gdb_107705              CCC12NC3(C)C1OC23       3.26897    1.297280    1.102920   1.4174   79.26 -0.2312  0.0620  0.2932  1189.0580  0.169461 -403.048490 -403.039823 -403.038879 -403.081631  33.395 -1863.477709 -1875.814536 -1887.076440 -1728.025499
107705  gdb_107706              CCC12OC3(C)C1CC23       3.11570    1.352760    1.136660   1.4684   82.94 -0.2235  0.0953  0.3188  1184.1800  0.180846 -387.020000 -387.011183 -387.010239 -387.053229  34.202 -1994.204149 -2007.336030 -2019.190930 -1852.429786
107706  gdb_107707              CCC12OC3(C)C1NC23       3.14190    1.352720    1.132160   1.2254   79.41 -0.2310  0.0713  0.3023  1169.7644  0.169360 -403.052488 -403.043770 -403.042826 -403.085700  33.486 -1865.986490 -1878.291314 -1889.553218 -1730.578833
107707  gdb_107708              CCC12OC3(C)C1OC23       3.16821    1.347640    1.126210   0.3103   75.62 -0.2380  0.0627  0.3007  1158.7664  0.156261 -422.929271 -422.920591 -422.919647 -422.962510  33.008 -1800.937652 -1812.377769 -1823.046677 -1672.284502
107708  gdb_107709              COC12CC3(C)C1CC23       3.38606    1.332150    1.143140   1.1734   83.62 -0.2430  0.0981  0.3411  1166.0565  0.181544 -387.015608 -387.006944 -387.006000 -387.048612  33.624 -1991.448130 -2004.676019 -2016.530919 -1849.532577
107709  gdb_107710              COC12CC3(C)C1NC23       3.61382    1.374150    1.145600   1.4712   79.85 -0.2241  0.0829  0.3070  1129.0890  0.170182 -403.050084 -403.041545 -403.040601 -403.083026  32.933 -1864.477959 -1876.895107 -1888.157011 -1728.900874
107710  gdb_107711              COC12CC3(C)C1OC23       3.48293    1.326660    1.134790   2.5806   76.00 -0.2266  0.0801  0.3067  1139.6748  0.157176 -422.926845 -422.918330 -422.917386 -422.959870  32.403 -1799.415315 -1810.958971 -1821.627879 -1670.627878
107711  gdb_107712              COC12CC3(O)C1CC23       3.42360    1.349490    1.157990   1.1869   75.93 -0.2456  0.0750  0.3206  1108.7835  0.158146 -422.938998 -422.930669 -422.929725 -422.971671  32.372 -1807.041432 -1818.701805 -1829.370713 -1678.033112
107712  gdb_107713              COC12CC3(O)C1NC23       3.46493    1.350060    1.155730   2.3879   72.24 -0.2204  0.0677  0.2881  1093.4902  0.146704 -438.971022 -438.962782 -438.961838 -439.003741  31.649 -1678.532609 -1689.359650 -1699.435562 -1555.930528
107713  gdb_107714              COC12CC3(O)C1OC23       3.47909    1.349330    1.148640   3.1213   68.36 -0.2257  0.0663  0.2920  1083.0401  0.133533 -458.847347 -458.839111 -458.838167 -458.880109  31.256 -1613.196372 -1623.137370 -1632.620286 -1497.358838
107714  gdb_107715              OCC12CC3(O)C1CC23       3.36431    1.285610    1.112600   2.3482   76.21 -0.2522  0.0718  0.3240  1132.6221  0.158472 -422.943880 -422.935485 -422.934541 -422.976656  32.689 -1810.104931 -1821.723888 -1832.392796 -1681.161244
107715  gdb_107716              OCC12CC3(O)C1NC23       3.66850    1.358130    1.134110   3.5604   71.94 -0.2369  0.0657  0.3025  1076.5050  0.147723 -438.982706 -438.974678 -438.973733 -439.015465  31.348 -1685.864424 -1696.824497 -1706.899781 -1563.287444
107716  gdb_107717              OCC12CC3(O)C1OC23       3.42098    1.273490    1.098890   1.8138   68.15 -0.2329  0.0649  0.2978  1108.8404  0.134095 -458.855528 -458.847272 -458.846328 -458.888292  31.539 -1618.330023 -1628.258471 -1637.741387 -1502.493744
107717  gdb_107718            CC12CC3(CO)C(O1)C23       4.03353    1.123830    1.069960   2.3598   75.13 -0.2276  0.0638  0.2913  1196.2152  0.157799 -422.958497 -422.949938 -422.948994 -422.991640  32.859 -1819.277230 -1830.793276 -1841.462184 -1690.563839
107718  gdb_107719              CC12CC3C1C3(CO)C2       3.76096    1.122730    1.051680   1.7096   82.65 -0.2429  0.0723  0.3152  1240.8439  0.182282 -387.041879 -387.033178 -387.032234 -387.074987  34.083 -2007.933419 -2021.138091 -2032.992991 -1866.083127
107719  gdb_107720              CC12CC3C1C3(CO)O2       3.53222    1.241540    1.140090   2.2158   75.22 -0.2328  0.0708  0.3037  1149.3551  0.158011 -422.963734 -422.955282 -422.954338 -422.996754  32.710 -1822.563495 -1834.146684 -1844.815592 -1693.772920
107720  gdb_107721              CC12CC3N1C3(CO)C2       3.27101    1.313940    1.127080   2.1757   78.67 -0.2448  0.0841  0.3289  1153.5493  0.171217 -403.099337 -403.090957 -403.090012 -403.132063  32.843 -1895.384659 -1907.901581 -1919.162858 -1759.672033
107721  gdb_107722              CC12CN3C1C3(CO)C2       3.94801    1.154700    1.085810   2.5540   78.74 -0.2382  0.0783  0.3165  1197.1989  0.170997 -403.084181 -403.075750 -403.074806 -403.117129  32.889 -1885.874133 -1898.359052 -1909.620956 -1750.300814
107722  gdb_107723              CCC12CC3(C)CC1C23       3.64219    1.131580    1.061240   0.2788   89.98 -0.2363  0.0939  0.3303  1290.0041  0.205583 -351.121771 -351.112846 -351.111902 -351.154970  35.413 -2194.399601 -2209.241443 -2222.282335 -2039.491474
107723  gdb_107724              CCC12CC3(C)CC1N23       3.25118    1.283760    1.098360   1.5152   86.05 -0.2344  0.0901  0.3245  1223.8065  0.194202 -367.176538 -367.167741 -367.166797 -367.209647  34.498 -2080.162215 -2094.195198 -2106.643094 -1931.574986
107724  gdb_107725              CCC12CC3(C)CN1C23       3.77394    1.150720    1.084190   1.7013   86.17 -0.2279  0.0849  0.3129  1255.8455  0.193985 -367.162492 -367.153686 -367.152741 -367.195664  34.523 -2071.348223 -2085.375559 -2097.822828 -1922.800528
107725  gdb_107726              CCC12CC3(C)OC1C23       3.89335    1.132100    1.078290   1.7069   82.42 -0.2214  0.0829  0.3043  1246.1013  0.181147 -387.038980 -387.030209 -387.029265 -387.072180  34.176 -2006.114270 -2019.275016 -2031.129916 -1864.321709
107726  gdb_107727              CCC12CC3(O)CC1C23       3.70454    1.139550    1.070670   1.0846   82.38 -0.2333  0.0777  0.3110  1232.7670  0.181838 -387.046540 -387.037794 -387.036850 -387.079665  34.354 -2010.858238 -2024.034672 -2035.889572 -1869.018614
107727  gdb_107728              CCC12CC3(O)CN1C23       3.81971    1.161380    1.094890   2.0387   78.65 -0.2247  0.0683  0.2930  1197.6681  0.170067 -403.086683 -403.077964 -403.077020 -403.119989  33.539 -1887.444161 -1899.748357 -1911.010261 -1752.095489
107728  gdb_107729              CCC12OC3(C)CC1C23       3.45435    1.240550    1.141030   1.4201   82.58 -0.2225  0.0898  0.3123  1202.0062  0.181160 -387.043782 -387.035019 -387.034075 -387.076957  34.196 -2009.127568 -2022.293335 -2034.148235 -1867.319319
107729  gdb_107730              COC12CC3(C)CC1C23       3.80129    1.193970    1.108970   0.8880   82.96 -0.2332  0.0920  0.3252  1205.9472  0.181649 -387.033893 -387.025228 -387.024284 -387.066836  33.868 -2002.922132 -2016.149394 -2028.004294 -1860.968301
107730  gdb_107731              COC12CC3(C)OC1C23       4.07899    1.193480    1.126610   0.8545   75.35 -0.2142  0.0823  0.2965  1162.5660  0.157180 -422.950251 -422.941726 -422.940781 -422.983236  32.650 -1814.102791 -1825.640172 -1836.308452 -1685.290254
107731  gdb_107732              COC12CC3(O)CC1C23       3.86711    1.202940    1.119090   2.1173   75.42 -0.2380  0.0742  0.3123  1149.7483  0.157855 -422.958171 -422.949695 -422.948751 -422.991008  32.824 -1819.072662 -1830.640791 -1841.309699 -1690.167254
107732  gdb_107733              OCC12CC3(O)CC1C23       3.88633    1.165190    1.081270   2.0578   75.53 -0.2316  0.0690  0.3005  1165.3073  0.158317 -422.965857 -422.957294 -422.956350 -422.998839  33.101 -1823.895697 -1835.409232 -1846.078140 -1695.081277
107733  gdb_107734              OCC12CC3(O)CN1C23       3.99541    1.162920    1.095060   2.1903   71.35 -0.2413  0.0611  0.3023  1140.0371  0.147523 -439.009958 -439.001880 -439.000935 -439.042591  31.621 -1702.965300 -1713.893996 -1723.969281 -1580.309253
107734  gdb_107735               CCC12CC3=CCC1C23       3.24816    1.335390    1.212240   1.0990   89.67 -0.2042 -0.0273  0.1768  1141.7100  0.182825 -349.860348 -349.852301 -349.851357 -349.892736  32.339 -2030.696935 -2044.312625 -2056.167525 -1888.650860
107735  gdb_107736               CCC12CC3=CCN1C23       3.24996    1.398820    1.265720   0.9364   85.66 -0.2067 -0.0421  0.1647  1094.7708  0.170735 -365.893292 -365.885270 -365.884326 -365.925829  31.769 -1902.765420 -1915.507618 -1926.769522 -1767.190218
107736  gdb_107737               CCC12OC3=NCC1C23       3.48743    1.357810    1.274370   3.8241   77.18 -0.2140 -0.0507  0.1634  1068.6230  0.145939 -401.818093 -401.810152 -401.809208 -401.850484  30.885 -1719.244138 -1730.259431 -1740.335343 -1596.692258
107737  gdb_107738               COC12CC3=CCC1C23       3.38047    1.422020    1.263950   1.5370   82.76 -0.2084 -0.0327  0.1758  1064.2784  0.158834 -385.774996 -385.767178 -385.766234 -385.807177  30.831 -1840.804554 -1852.786211 -1863.455119 -1711.743523
107738  gdb_107739               OCC12CC3=CCC1C23       3.49732    1.417680    1.174920   2.1790   82.78 -0.2031 -0.0266  0.1765  1079.1134  0.159379 -385.779516 -385.771664 -385.770720 -385.811709  31.053 -1843.640895 -1855.601216 -1866.270124 -1714.587394
107739  gdb_107740               OCC12CC3=CCN1C23       3.28552    1.434990    1.267730   1.0701   78.46 -0.2138 -0.0483  0.1656  1037.4200  0.147798 -401.814558 -401.806914 -401.805970 -401.846894  30.114 -1717.025894 -1728.227557 -1738.303469 -1594.439501
107740  gdb_107741               OCC12CC3=NCC1N23       4.19676    1.373710    1.198330   1.9730   73.41 -0.2390 -0.0463  0.1927  1030.9573  0.136978 -417.899338 -417.892081 -417.891137 -417.930979  28.684 -1621.621935 -1632.177264 -1641.660180 -1504.976798
107741  gdb_107742               OCC12NC3=NCC1C23       3.66032    1.413420    1.179370   3.6373   74.33 -0.2236 -0.0537  0.1699  1040.2175  0.135760 -417.855590 -417.848012 -417.847068 -417.887540  29.765 -1594.169672 -1604.523570 -1614.006486 -1477.718434
107742  gdb_107743               OCC12OC3=NCC1C23       3.57637    1.359750    1.270190   2.9883   70.06 -0.2215 -0.0591  0.1623  1019.8178  0.122642 -437.737243 -437.729603 -437.728658 -437.769519  29.417 -1532.176803 -1541.603243 -1550.492535 -1422.667697
107743  gdb_107744              CC12C3CC1(CO)CC23       2.72265    1.380400    1.223950   1.7109   82.63 -0.2317  0.0688  0.3006  1138.7806  0.182418 -387.040632 -387.031852 -387.030907 -387.073854  33.971 -2007.150915 -2020.306014 -2032.160286 -1865.372159
107744  gdb_107745              CC12C3CC1(CO)CN23       2.47427    1.589170    1.333690   3.1025   78.81 -0.2263  0.0673  0.2936  1064.2396  0.170700 -403.083347 -403.074707 -403.073763 -403.116366  33.172 -1885.350791 -1897.704560 -1908.966464 -1749.822024
107745  gdb_107746              CC12C3CC1(CO)OC23       2.84853    1.409600    1.253040   2.4914   74.72 -0.2310  0.0631  0.2940  1090.4043  0.158502 -422.959891 -422.951467 -422.950523 -422.992866  32.402 -1820.151978 -1831.752737 -1842.421645 -1691.333165
107746  gdb_107747              CCC12CC3C(C1)C23C       2.68001    1.366840    1.213700   0.4908   89.47 -0.2310  0.0826  0.3137  1194.7929  0.205889 -351.121417 -351.112452 -351.111508 -351.154668  35.261 -2194.177462 -2208.994205 -2222.035097 -2039.301966
107747  gdb_107748              CCC12CC3C(C1)C23O       2.75286    1.361370    1.220610   1.2792   81.90 -0.2298  0.0682  0.2980  1149.7309  0.182359 -387.040700 -387.032083 -387.031139 -387.073688  34.032 -2007.193586 -2020.450968 -2032.305868 -1865.267992
107748  gdb_107749              CCC12CC3C(O1)C23C       2.79334    1.399890    1.241120   1.7296   82.10 -0.2222  0.0795  0.3017  1147.0141  0.181559 -387.039556 -387.030748 -387.029804 -387.072846  33.993 -2006.475715 -2019.613244 -2031.468144 -1864.739630
107749  gdb_107750              CCC12CC3C(O1)C23O       2.88380    1.388860    1.245560   2.4361   74.80 -0.2297  0.0648  0.2945  1103.0555  0.158039 -422.958797 -422.950363 -422.949419 -422.991762  32.738 -1819.465483 -1831.059967 -1841.728875 -1690.640395
107750  gdb_107751              CCC12CC3N(C1)C23C       2.78233    1.361810    1.211030   1.9223   85.49 -0.2261  0.0746  0.3007  1176.3188  0.194168 -367.162388 -367.153492 -367.152548 -367.195737  34.447 -2071.282962 -2085.253823 -2097.701719 -1922.846336
107751  gdb_107752              COC12CC3C(C1)C23C       2.69311    1.473450    1.294210   0.5610   82.71 -0.2257  0.0887  0.3143  1113.4340  0.181938 -387.037707 -387.028946 -387.028002 -387.070914  33.714 -2005.315451 -2018.482472 -2030.337372 -1863.527282
107752  gdb_107753              COC12CC3C(C1)C23O       2.78315    1.459880    1.299650   1.5935   75.11 -0.2258  0.0733  0.2991  1070.4148  0.158423 -422.955634 -422.947255 -422.946310 -422.988458  32.477 -1817.480672 -1829.109669 -1839.777949 -1688.567106
107753  gdb_107754              COC12CC3N(C1)C23C       2.79472    1.466580    1.290650   1.7849   78.90 -0.2204  0.0779  0.2983  1095.3645  0.170199 -403.077811 -403.069141 -403.068196 -403.111021  32.906 -1881.876901 -1894.211845 -1905.473122 -1746.467989
107754  gdb_107755              OCC12CC3C(C1)C23O       2.79814    1.373850    1.230470   1.8640   75.15 -0.2330  0.0650  0.2981  1093.8908  0.158934 -422.959879 -422.951475 -422.950531 -422.992774  32.712 -1820.144448 -1831.757757 -1842.426665 -1691.275434
107755  gdb_107756              OCC12CC3C(O1)C23O       2.95422    1.391540    1.254850   1.9793   67.38 -0.2330  0.0560  0.2890  1047.4431  0.135048 -458.879158 -458.871137 -458.870193 -458.911793  31.078 -1633.158061 -1643.233973 -1652.716889 -1517.240833
107756  gdb_107757              CCC12CC3C(C1)C3C2       3.37403    1.332770    1.294290   0.0304   87.22 -0.2594  0.0821  0.3415  1128.4265  0.208806 -351.178954 -351.171133 -351.170188 -351.211077  32.590 -2230.282448 -2245.817060 -2258.857325 -2074.699121
107757  gdb_107758              CCC12CC3C(C1)C3O2       3.46898    1.408100    1.357380   1.2378   80.03 -0.2283  0.0836  0.3119  1065.1397  0.184792 -387.100910 -387.093378 -387.092434 -387.132651  31.150 -2044.975902 -2058.914132 -2070.769032 -1902.267806
107758  gdb_107759              CCC12CC3C(C1)N3C2       3.44950    1.348600    1.302240   1.7954   83.40 -0.2309  0.0770  0.3079  1103.5500  0.197406 -367.218741 -367.211080 -367.210136 -367.250659  31.578 -2106.644977 -2121.390811 -2133.838707 -1957.310385
107759  gdb_107760              CCC12CC3C(O1)C3O2       3.59211    1.484060    1.423550   1.4282   72.69 -0.2375  0.0835  0.3211  1003.6006  0.160542 -423.025913 -423.018597 -423.017653 -423.057614  29.684 -1861.581377 -1873.877416 -1884.546324 -1731.963118
107760  gdb_107761              COC12CC3C(C1)C3C2       3.48122    1.404510    1.371790   1.0903   80.37 -0.2422  0.0875  0.3297  1052.2694  0.185063 -387.092724 -387.085198 -387.084254 -387.124557  30.962 -2039.839114 -2053.781109 -2065.636009 -1897.188748
107761  gdb_107762              COC12CC3C(C1)C3O2       3.58859    1.487660    1.438970   1.4728   73.13 -0.2323  0.0908  0.3231   990.3952  0.160981 -423.018599 -423.011315 -423.010370 -423.050219  29.513 -1856.991776 -1869.307895 -1879.976176 -1727.322689
107762  gdb_107763              COC12CC3C(C1)N3C2       3.55955    1.420980    1.379940   1.3754   76.59 -0.2252  0.0812  0.3064  1028.0116  0.173397 -403.131022 -403.123571 -403.122627 -403.162956  30.064 -1915.267282 -1928.367160 -1939.629064 -1779.057668
107763  gdb_107764              OCC12CC3C(C1)C3C2       3.43132    1.364480    1.322280   1.2763   80.40 -0.2547  0.0751  0.3298  1064.5379  0.185468 -387.100672 -387.093116 -387.092171 -387.132396  31.251 -2044.826555 -2058.749725 -2070.603997 -1902.107791
107764  gdb_107765              OCC12CC3C(C1)C3O2       3.51501    1.440490    1.387610   2.1752   72.69 -0.2384  0.0809  0.3192  1001.7852  0.161705 -423.023926 -423.016800 -423.015855 -423.055285  29.533 -1860.334517 -1872.749782 -1883.418063 -1730.501650
107765  gdb_107766              OCC12CC3C(C1)N3C2       3.50946    1.381550    1.331100   2.8665   76.66 -0.2298  0.0692  0.2990  1039.7050  0.173973 -403.140431 -403.133009 -403.132064 -403.172104  30.256 -1921.171514 -1934.289590 -1945.550866 -1784.798121
107766  gdb_107767              OCC12CC3C(O1)C3O2       3.69742    1.481040    1.424620   2.1184   65.88 -0.2370  0.0692  0.3062   958.7318  0.136680 -458.939181 -458.931948 -458.931003 -458.970942  28.519 -1670.823034 -1681.393423 -1690.875711 -1554.357363
107767  gdb_107768             CCC12CC3C(C13)C2=O       2.68209    1.638130    1.257120   3.2489   78.70 -0.2313  0.0107  0.2420  1059.9222  0.159318 -385.869107 -385.861061 -385.860117 -385.901665  31.299 -1899.860054 -1911.698638 -1922.367546 -1771.035593
107768  gdb_107769             CCC12CC3C(N13)C2=O       2.68810    1.671610    1.271580   2.7200   75.46 -0.2438 -0.0118  0.2320  1036.3656  0.147791 -401.917179 -401.909232 -401.908288 -401.949762  30.332 -1781.421495 -1792.433023 -1802.508935 -1658.990096
107769  gdb_107770               CCC12CC3C1N3C2=O       2.75663    1.636470    1.273130   4.1593   74.49 -0.2430  0.0044  0.2474  1037.0072  0.147583 -401.914311 -401.906360 -401.905416 -401.946893  30.428 -1779.621799 -1790.630817 -1800.706729 -1657.189773
107770  gdb_107771             CCC12CN3C(C13)C2=O       2.74206    1.636920    1.258130   2.3388   74.89 -0.2322 -0.0071  0.2251  1040.7389  0.147510 -401.902657 -401.894715 -401.893771 -401.935214  30.408 -1772.308809 -1783.323475 -1793.399387 -1649.861096
107771  gdb_107772             CCC12OC3C(C13)C2=O       2.68869    1.721530    1.291760   3.1803   71.48 -0.2268 -0.0024  0.2244  1010.5471  0.134699 -421.780678 -421.772803 -421.771858 -421.813216  30.088 -1708.036827 -1718.204983 -1727.687272 -1592.314755
107772  gdb_107773             CNC12CN3C(C13)C2=O       2.67763    1.682840    1.225240   2.2336   72.53 -0.2299 -0.0075  0.2224  1034.0557  0.135777 -417.941561 -417.933574 -417.932630 -417.974216  30.226 -1648.117248 -1658.214495 -1667.697411 -1532.108404
107773  gdb_107774             COC12CC3C(C13)C2=O       2.70915    1.754320    1.312090   2.8376   71.90 -0.2216  0.0045  0.2262   993.2040  0.135234 -421.780863 -421.773013 -421.772069 -421.813315  29.836 -1708.152917 -1718.336760 -1727.819676 -1592.376879
107774  gdb_107775               COC12CC3C1N3C2=N       2.75511    1.750170    1.325880   2.2696   73.09 -0.2367  0.0165  0.2532   988.2664  0.135863 -417.928186 -417.920369 -417.919425 -417.960575  29.742 -1639.724315 -1649.928239 -1659.411155 -1523.548554
107775  gdb_107776               COC12CC3C1N3C2=O       2.77499    1.752120    1.328290   3.7458   67.83 -0.2330 -0.0021  0.2309   971.2185  0.123476 -437.825638 -437.817880 -437.816936 -437.858147  28.956 -1587.645461 -1596.997855 -1605.887775 -1478.282565
107776  gdb_107777             COC12CN3C(C13)C2=O       2.77652    1.751280    1.313530   1.6778   68.36 -0.2223 -0.0136  0.2087   974.0184  0.123412 -437.813751 -437.805994 -437.805050 -437.846230  28.945 -1580.186261 -1589.539283 -1598.429203 -1470.804540
107777  gdb_107778             OCC12CC3C(C13)C2=O       2.84440    1.667580    1.290000   3.8797   71.54 -0.2442 -0.0014  0.2427   993.0264  0.136527 -421.791267 -421.783745 -421.782800 -421.823302  29.369 -1714.681520 -1725.071187 -1734.553475 -1598.643811
107778  gdb_107779             OCC12CC3C(N13)C2=O       2.84776    1.702320    1.304160   2.9121   68.35 -0.2555 -0.0232  0.2323   970.1342  0.124894 -437.837661 -437.830208 -437.829264 -437.869733  28.497 -1595.190001 -1604.733786 -1613.623706 -1485.552884
107779  gdb_107780               OCC12CC3C1N3C2=O       2.88905    1.675720    1.305070   3.6767   67.37 -0.2529 -0.0063  0.2466   970.9713  0.124677 -437.835077 -437.827596 -437.826652 -437.867204  28.629 -1593.568518 -1603.094732 -1611.984652 -1483.965914
107780  gdb_107781             OCC12CN3C(C13)C2=O       2.90962    1.664200    1.289050   2.4002   67.78 -0.2442 -0.0192  0.2250   974.7113  0.124709 -437.823892 -437.816474 -437.815530 -437.855903  28.509 -1586.549830 -1596.115577 -1605.005497 -1476.874434
107781  gdb_107782             OCC12NC3C(C13)C2=O       2.70510    1.638130    1.218150   3.0067   68.02 -0.2267  0.0031  0.2298  1012.5554  0.124113 -437.818044 -437.810150 -437.809205 -437.850876  29.565 -1582.880157 -1592.147210 -1601.036503 -1473.719947
107782  gdb_107783             OCC12OC3C(C13)C2=O       2.85990    1.739610    1.311120   4.3269   64.27 -0.2377 -0.0146  0.2231   950.3918  0.111661 -457.699278 -457.691890 -457.690946 -457.731304  28.288 -1520.624362 -1529.320382 -1537.617306 -1417.695943
107783  gdb_107784              CC1C2C3CC1(CO)C23       2.50235    1.588810    1.268810   1.5709   81.78 -0.2412  0.0663  0.3075  1090.4696  0.182655 -387.036697 -387.028127 -387.027183 -387.069574  33.674 -2004.681667 -2017.968543 -2029.823443 -1862.686420
107784  gdb_107785              CC1C2C3CC1(CO)N23       2.48917    1.625950    1.282080   1.0768   77.75 -0.2399  0.0547  0.2946  1067.6122  0.171177 -403.088664 -403.080130 -403.079186 -403.121725  32.742 -1888.687256 -1901.107541 -1912.369446 -1753.184845
107785  gdb_107786                CC1C2C3N2CC13CO       2.55332    1.596530    1.264170   2.8326   77.80 -0.2309  0.0583  0.2892  1071.0967  0.170974 -403.074190 -403.065703 -403.064759 -403.107126  32.782 -1879.604691 -1892.054469 -1903.316373 -1744.023841
107786  gdb_107787              CC1C2C3OC1(CO)C23       2.59244    1.672810    1.326760   2.1328   73.81 -0.2338  0.0608  0.2946  1026.5006  0.158647 -422.957559 -422.949344 -422.948400 -422.990173  32.088 -1818.688627 -1830.420535 -1841.089443 -1689.643284
107787  gdb_107788              CC1N2C3CC1(CO)C23       2.58408    1.583250    1.280410   2.7087   77.87 -0.2292  0.0594  0.2887  1067.0214  0.170854 -403.076794 -403.068288 -403.067344 -403.109744  32.848 -1881.238724 -1893.676580 -1904.938484 -1745.666660
107788  gdb_107789              CCC12CC3C(C13)C2C       2.43812    1.553140    1.240820   0.2975   88.50 -0.2410  0.0798  0.3208  1152.8173  0.205902 -351.116113 -351.107268 -351.106324 -351.149272  35.080 -2190.849155 -2205.741198 -2218.782090 -2035.915927
107789  gdb_107790              CCC12CC3C(C13)C2O       2.53770    1.576790    1.273860   1.5542   81.04 -0.2481  0.0738  0.3220  1094.6427  0.182708 -387.047526 -387.039013 -387.038069 -387.080318  33.705 -2011.476962 -2024.799606 -2036.654506 -1869.428377
107790  gdb_107791              CCC12CC3C(C1C)N23       2.43403    1.588760    1.255650   1.6934   84.59 -0.2375  0.0684  0.3059  1128.4533  0.194581 -367.169128 -367.160404 -367.159459 -367.202268  34.061 -2075.512373 -2089.591165 -2102.038433 -1926.944597
107791  gdb_107792              CCC12CC3C(C1O)N23       2.52243    1.610050    1.284410   1.6542   77.29 -0.2495  0.0589  0.3084  1073.0290  0.171249 -403.097699 -403.089273 -403.088329 -403.130535  32.751 -1894.356800 -1906.844856 -1918.106760 -1758.713199
107792  gdb_107793                CCC12CC3C1N3C2C       2.52477    1.545560    1.252640   1.8328   84.56 -0.2290  0.0731  0.3021  1129.0795  0.194308 -367.156688 -367.147992 -367.147048 -367.189728  34.156 -2067.706161 -2081.802523 -2094.250419 -1919.075634
107793  gdb_107794              CCC12CN3C(C13)C2C       2.48240    1.560430    1.235770   1.9920   84.48 -0.2303  0.0709  0.3013  1134.1018  0.194265 -367.153860 -367.145099 -367.144155 -367.187082  34.174 -2065.931565 -2079.987140 -2092.435036 -1917.415245
107794  gdb_107795              CCC12CN3C(C13)C2O       2.58788    1.584020    1.269850   1.1439   77.11 -0.2379  0.0644  0.3023  1075.6378  0.170982 -403.084114 -403.075705 -403.074761 -403.116894  32.813 -1885.832090 -1898.330814 -1909.592718 -1750.153349
107795  gdb_107796              CCC12OC3C(C13)C2C       2.53714    1.633230    1.295370   1.4907   81.10 -0.2263  0.0745  0.3008  1089.0992  0.181667 -387.036030 -387.027423 -387.026479 -387.069014  33.706 -2004.263118 -2017.526776 -2029.381676 -1862.335015
107796  gdb_107797              CCC12OC3C(C13)C2O       2.67420    1.654330    1.337170   1.9901   73.65 -0.2360  0.0713  0.3073  1028.9846  0.158994 -422.968768 -422.960742 -422.959798 -423.001137  31.788 -1825.722375 -1837.572883 -1848.241791 -1696.523292
107797  gdb_107798              COC12CC3C(C13)C2C       2.45742    1.661610    1.304290   0.8312   81.55 -0.2311  0.0821  0.3132  1081.4449  0.181972 -387.031869 -387.023257 -387.022313 -387.064954  33.518 -2001.652054 -2014.912574 -2026.767474 -1859.787329
107798  gdb_107799              COC12CC3C(C13)C2O       2.56199    1.677300    1.333010   0.9865   74.51 -0.2264  0.0603  0.2866  1027.9977  0.158512 -422.960863 -422.952470 -422.951525 -422.993783  32.269 -1820.761917 -1832.382128 -1843.050409 -1691.908591
107799  gdb_107800                COC12CC3C1N3C2C       2.54637    1.648720    1.315630   1.9874   77.78 -0.2229  0.0752  0.2981  1059.0382  0.170283 -403.071804 -403.063297 -403.062352 -403.104844  32.633 -1878.107454 -1890.544682 -1901.805959 -1742.591865
107800  gdb_107801              COC12CN3C(C13)C2C       2.49954    1.671050    1.299670   2.0193   77.72 -0.2234  0.0719  0.2953  1062.6964  0.170269 -403.068780 -403.060220 -403.059275 -403.102081  32.628 -1876.209867 -1888.613837 -1899.875114 -1740.858058
107801  gdb_107802              COC12CN3C(C13)C2O       2.60430    1.691630    1.330870   0.8086   70.32 -0.2260  0.0617  0.2877  1007.1394  0.146903 -438.998228 -438.989985 -438.989040 -439.031068  31.333 -1695.604619 -1706.429777 -1716.505061 -1573.078467
107802  gdb_107803              OCC12CC3C(C13)C2O       2.62096    1.615430    1.305780   2.5362   73.85 -0.2552  0.0626  0.3177  1028.7766  0.159922 -422.969383 -422.961385 -422.960441 -423.001646  31.896 -1826.108293 -1837.976371 -1848.645279 -1696.842694
107803  gdb_107804              OCC12CC3C(C1O)N23       2.61914    1.637040    1.314160   1.5689   70.36 -0.2500  0.0415  0.2916  1010.6876  0.148116 -439.017241 -439.009155 -439.008211 -439.049856  31.187 -1707.535448 -1718.459124 -1728.535036 -1584.868106
107804  gdb_107805              OCC12CN3C(C13)C2O       2.67644    1.622010    1.301670   1.2552   69.97 -0.2449  0.0524  0.2974  1009.7670  0.148107 -439.005288 -438.997366 -438.996422 -439.037571  31.048 -1700.034833 -1711.061421 -1721.137333 -1577.159158
107805  gdb_107806              OCC12OC3C(C13)C2O       2.77729    1.684540    1.363750   3.2198   66.49 -0.2440  0.0586  0.3027   968.2637  0.135850 -458.887928 -458.880304 -458.879360 -458.919881  30.110 -1638.661315 -1648.986348 -1658.469264 -1522.316126
107806  gdb_107807             CCC12CC3C(C=C1)C23       3.29122    1.443860    1.256380   0.4205   86.03 -0.2175  0.0210  0.2385  1096.9966  0.183881 -349.932354 -349.924601 -349.923656 -349.964249  31.950 -2075.881348 -2089.681526 -2101.535799 -1933.525911
107807  gdb_107808             CCC12CC3C(C=C1)N23       3.33930    1.479960    1.283530   1.5404   82.15 -0.2114  0.0060  0.2174  1066.2873  0.172210 -365.979394 -365.971708 -365.970764 -366.011322  31.112 -1956.795200 -1969.748241 -1981.010145 -1820.837845
107808  gdb_107809             CCC12CN3C(C=C1)C23       3.37549    1.449160    1.258560   1.6895   82.32 -0.2243  0.0049  0.2293  1076.6877  0.172169 -365.969430 -365.961773 -365.960829 -366.001302  31.126 -1950.542701 -1963.513939 -1974.775843 -1814.550205
107809  gdb_107810             CCC12OC3C(C=C1)C23       3.44088    1.508480    1.312410   1.3525   79.01 -0.2229  0.0051  0.2280  1036.7513  0.159362 -385.852450 -385.844857 -385.843913 -385.884271  30.812 -1889.407636 -1901.530483 -1912.199391 -1760.120702
107810  gdb_107811             COC12CC3C(C=C1)C23       3.37113    1.541780    1.325790   0.9189   79.13 -0.2249  0.0163  0.2412  1021.5024  0.159867 -385.847113 -385.839609 -385.838665 -385.878823  30.401 -1886.058621 -1898.237315 -1908.906223 -1756.702033
107811  gdb_107812             COC12CN3C(C=C1)C23       3.45727    1.547720    1.328000   1.8987   75.51 -0.2245 -0.0006  0.2240  1001.4962  0.148095 -401.883002 -401.875577 -401.874633 -401.914722  29.608 -1759.975120 -1771.314207 -1781.390119 -1637.002181
107812  gdb_107813             OCC12CC3C(C=C1)C23       3.35132    1.471330    1.276140   1.5659   79.15 -0.2169  0.0227  0.2396  1037.3868  0.160486 -385.853236 -385.845711 -385.844766 -385.884992  30.594 -1889.900858 -1902.066375 -1912.734656 -1760.573136
107813  gdb_107814             OCC12CC3C(C=C1)N23       3.39471    1.509910    1.304830   0.6985   75.12 -0.2127  0.0075  0.2202  1006.7170  0.148857 -401.899759 -401.892300 -401.891355 -401.931578  29.744 -1770.490288 -1781.808040 -1791.883325 -1647.579473
107814  gdb_107815               OCC12CC3C1N3C=N2       3.56338    1.511060    1.330390   1.7529   70.67 -0.2525 -0.0149  0.2376   975.3684  0.137739 -417.958137 -417.951097 -417.950153 -417.989528  28.237 -1658.518837 -1669.210336 -1678.693252 -1541.716822
107815  gdb_107816             OCC12CN3C(C=C1)C23       3.43885    1.477910    1.278740   2.4382   75.50 -0.2243  0.0065  0.2308  1016.6772  0.148759 -401.890155 -401.882720 -401.881776 -401.921919  29.768 -1764.463692 -1775.796504 -1785.872416 -1641.518363
107816  gdb_107817             OCC12OC3C(C=C1)C23       3.49853    1.539750    1.337700   2.2910   71.54 -0.2295 -0.0013  0.2282   975.2700  0.136383 -421.774258 -421.767091 -421.766147 -421.805714  29.109 -1704.008220 -1714.620652 -1724.103568 -1587.607183
107817  gdb_107818              CCC12CC3C(CC1)C23       3.09253    1.398960    1.212930   0.2308   87.89 -0.2480  0.0858  0.3338  1153.5005  0.208104 -351.147864 -351.139769 -351.138825 -351.180088  33.218 -2210.773193 -2226.135868 -2239.176760 -2055.253245
107818  gdb_107819              CCC12CC3C(CO1)C23       3.19915    1.470020    1.272890   1.4056   81.04 -0.2344  0.0889  0.3233  1088.5608  0.183760 -387.072277 -387.064360 -387.063416 -387.104453  31.853 -2027.008437 -2040.705076 -2052.559976 -1884.573307
107819  gdb_107820              CCC12CC3C(OC1)C23       3.20958    1.422700    1.240320   1.7220   80.52 -0.2241  0.0812  0.3054  1101.9319  0.183922 -387.065020 -387.057148 -387.056204 -387.097176  31.708 -2022.454604 -2036.179481 -2048.034381 -1880.006924
107820  gdb_107821                CCC12CC3C1N3CC2       3.22129    1.394920    1.225380   1.5492   84.26 -0.2322  0.0821  0.3143  1128.1366  0.196296 -367.186293 -367.178330 -367.177386 -367.218466  32.312 -2086.283565 -2100.839891 -2113.287787 -1937.108988
107821  gdb_107822              CCC12CCC3C(O1)C23       3.24282    1.456520    1.266820   1.5272   80.65 -0.2206  0.0844  0.3049  1092.6124  0.183740 -387.069622 -387.061698 -387.060754 -387.101830  31.931 -2025.342401 -2039.034647 -2050.889547 -1882.927351
107822  gdb_107823              CCC12CN3C(CC1)C23       3.17571    1.404290    1.217270   1.8666   84.05 -0.2199  0.0779  0.2978  1131.7068  0.196395 -367.185079 -367.177088 -367.176143 -367.217291  32.377 -2085.521769 -2100.060525 -2112.507793 -1936.371665
107823  gdb_107824              CCC12CN3C(CO1)C23       3.28610    1.473270    1.276300   0.7358   77.17 -0.2303  0.0814  0.3117  1067.7560  0.172114 -403.107464 -403.099687 -403.098743 -403.139564  30.964 -1900.484425 -1913.379735 -1924.641639 -1764.378978
107824  gdb_107825              CCC12COC3C(O1)C23       3.35726    1.479240    1.290130   2.1922   73.46 -0.2146  0.0741  0.2887  1044.4924  0.159535 -422.981694 -422.974036 -422.973092 -423.013749  30.361 -1833.833557 -1845.914987 -1856.583895 -1704.437436
107825  gdb_107826              COC12CC3C(CC1)C23       3.16527    1.490960    1.277490   0.8678   81.03 -0.2373  0.0901  0.3274  1077.2358  0.184120 -387.063385 -387.055531 -387.054587 -387.095421  31.700 -2021.428627 -2035.164799 -2047.019699 -1878.905646
107826  gdb_107827              COC12CC3C(OC1)C23       3.28710    1.516440    1.306640   1.2161   73.77 -0.2296  0.0841  0.3138  1026.7014  0.159879 -422.978432 -422.970790 -422.969846 -423.010413  30.209 -1831.786622 -1843.878093 -1854.547001 -1702.344066
107827  gdb_107828                COC12CC3C1N3CC2       3.29594    1.488550    1.292400   2.0002   77.43 -0.2336  0.0840  0.3177  1051.5354  0.172318 -403.100804 -403.093090 -403.092146 -403.132767  30.789 -1896.305215 -1909.240058 -1920.501962 -1760.113799
107828  gdb_107829              COC12CN3C(CC1)C23       3.25136    1.496860    1.281960   2.1715   77.25 -0.2181  0.0790  0.2972  1055.7471  0.172366 -403.099641 -403.091882 -403.090938 -403.131668  30.878 -1895.575422 -1908.482027 -1919.743931 -1759.424167
107829  gdb_107830              OCC12CC3C(CC1)C23       3.14648    1.423070    1.230640   1.4553   81.04 -0.2490  0.0741  0.3231  1093.6878  0.184653 -387.068824 -387.060930 -387.059986 -387.100970  31.917 -2024.841649 -2038.552720 -2050.407620 -1882.387693
107830  gdb_107831              OCC12CC3C(CC1)N23       3.19114    1.459820    1.258050   0.6065   77.18 -0.2305  0.0688  0.2992  1062.0486  0.173092 -403.116634 -403.108825 -403.107881 -403.148801  31.059 -1906.238683 -1919.113912 -1930.375816 -1770.175279
107831  gdb_107832              OCC12CC3C(CO1)C23       3.24913    1.495250    1.287680   2.5268   73.73 -0.2454  0.0850  0.3304  1029.7924  0.160896 -422.994520 -422.987032 -422.986088 -423.026350  30.148 -1841.881987 -1854.070094 -1864.739002 -1712.344677
107832  gdb_107833              OCC12CC3C(OC1)C23       3.26697    1.448350    1.258540   2.8570   73.76 -0.2239  0.0660  0.2899  1042.6276  0.160481 -422.985685 -422.978024 -422.977080 -423.017743  30.390 -1836.337945 -1848.417493 -1859.086401 -1706.943707
107833  gdb_107834                OCC12CC3C1N3CC2       3.28002    1.418460    1.243210   2.1281   77.51 -0.2334  0.0697  0.3031  1068.3200  0.172848 -403.106977 -403.099221 -403.098277 -403.139063  31.003 -1900.178828 -1913.087316 -1924.349220 -1764.064596
107834  gdb_107835              OCC12CCC3C(O1)C23       3.29232    1.486720    1.294640   2.3297   73.23 -0.2296  0.0707  0.3003  1029.0906  0.160785 -422.991831 -422.984337 -422.983393 -423.023665  30.229 -1840.194615 -1852.378958 -1863.047866 -1710.659815
107835  gdb_107836              OCC12CN3C(CC1)C23       3.23190    1.430270    1.235770   2.3367   77.24 -0.2205  0.0673  0.2878  1071.2740  0.172969 -403.105890 -403.098116 -403.097172 -403.137994  31.054 -1899.496726 -1912.393918 -1923.655822 -1763.393789
107836  gdb_107837              OCC12CN3C(CO1)C23       3.34008    1.497850    1.290620   1.8765   69.94 -0.2370  0.0760  0.3130  1009.2451  0.149225 -439.028959 -439.021608 -439.020663 -439.060698  29.279 -1714.888598 -1726.273494 -1736.348778 -1591.671558
107837  gdb_107838              OCC12COC3C(O1)C23       3.41521    1.506600    1.315120   2.4644   66.17 -0.2225  0.0579  0.2803   983.0838  0.136459 -458.903252 -458.895983 -458.895038 -458.935025  28.724 -1648.277263 -1658.825062 -1668.307350 -1531.819122
107838  gdb_107839              CCC12CC3C(C1)OC23       3.38075    1.344070    1.275700   1.6399   81.02 -0.2341  0.0812  0.3152  1103.6605  0.184133 -387.055560 -387.047937 -387.046993 -387.087593  31.106 -2016.518369 -2030.399496 -2042.254396 -1873.993505
107839  gdb_107840              CCC12CC3C(CC13)C2       3.29489    1.332150    1.273660   0.0878   88.73 -0.2642  0.0879  0.3521  1143.2666  0.208283 -351.133841 -351.126031 -351.125087 -351.165939  32.444 -2201.973634 -2217.515150 -2230.556042 -2046.374620
107840  gdb_107841              CCC12CC3C(CC13)O2       3.35856    1.416510    1.333280   1.3520   81.80 -0.2372  0.0876  0.3249  1079.1586  0.183857 -387.059142 -387.051487 -387.050543 -387.091146  31.276 -2018.766106 -2032.627153 -2044.482053 -1876.223045
107841  gdb_107842                CCC12CC3CC1C3O2       3.50091    1.355780    1.318340   1.4217   81.25 -0.2358  0.0866  0.3224  1091.6578  0.184165 -387.060388 -387.052770 -387.051826 -387.092379  31.145 -2019.547983 -2033.432247 -2045.287147 -1876.996763
107842  gdb_107843                CCC12CC3NC1C3O2       3.57094    1.354980    1.314340   1.6220   77.71 -0.2289  0.0774  0.3063  1072.0551  0.172701 -403.101608 -403.094090 -403.093146 -403.133608  30.424 -1896.809732 -1909.867567 -1921.129471 -1760.641534
107843  gdb_107844                CCC12CC3OC1C3N2       3.49691    1.353230    1.295540   1.6100   77.54 -0.2308  0.0693  0.3000  1077.4882  0.172817 -403.099205 -403.091735 -403.090791 -403.131118  30.371 -1895.301828 -1908.389783 -1919.651687 -1759.079037
107844  gdb_107845                CCC12CC3OC1C3O2       3.59836    1.363980    1.317060   0.5662   73.85 -0.2398  0.0696  0.3093  1053.7648  0.159856 -422.980220 -422.972802 -422.971858 -423.012103  29.811 -1832.908608 -1845.140641 -1855.809549 -1703.404556
107845  gdb_107846              CCC12CN3C(CC13)C2       3.41284    1.330880    1.279800   1.6949   84.68 -0.2214  0.0809  0.3023  1122.4228  0.196754 -367.168379 -367.160668 -367.159723 -367.200463  31.616 -2075.042369 -2089.756827 -2102.204096 -1925.811943
107846  gdb_107847              COC12CC3C(C1)OC23       3.45239    1.437620    1.354380   2.4630   74.06 -0.2351  0.0801  0.3152  1024.3862  0.160113 -422.970207 -422.962810 -422.961865 -423.002112  29.576 -1826.625361 -1838.870571 -1849.538852 -1697.135114
107847  gdb_107848              COC12CC3C(CC13)C2       3.36498    1.422770    1.350710   1.0315   81.81 -0.2381  0.0918  0.3299  1063.8287  0.184417 -387.049987 -387.042432 -387.041488 -387.081903  30.863 -2013.021262 -2026.945059 -2038.799959 -1870.422979
107848  gdb_107849                COC12CC3C1CN3C2       3.47456    1.432640    1.362840   1.2726   78.01 -0.2133  0.0818  0.2951  1038.5078  0.172752 -403.075486 -403.068029 -403.067085 -403.107396  30.072 -1880.417942 -1893.514055 -1904.775959 -1744.193268
107849  gdb_107850              COC12CN3C(CC13)C2       3.46998    1.423690    1.358970   1.7691   77.97 -0.2210  0.0825  0.3035  1042.8034  0.172768 -403.084310 -403.076824 -403.075879 -403.116267  30.083 -1885.955082 -1899.032997 -1910.294273 -1749.759901
107850  gdb_107851              OCC12CC3C(C1)OC23       3.43991    1.362370    1.292260   1.5936   74.30 -0.2375  0.0692  0.3067  1045.0856  0.160679 -422.975767 -422.968349 -422.967405 -423.007675  29.806 -1830.114311 -1842.346344 -1853.015252 -1700.625946
107851  gdb_107852              OCC12CC3C(CC13)C2       3.35035    1.350980    1.290860   1.3020   81.90 -0.2587  0.0734  0.3321  1084.4205  0.184878 -387.054076 -387.046480 -387.045536 -387.086020  31.133 -2015.587146 -2029.485215 -2041.340115 -1873.006433
107852  gdb_107853              OCC12CC3C(CC13)O2       3.39781    1.439990    1.353070   2.3674   74.40 -0.2472  0.0776  0.3248  1019.4030  0.160853 -422.980496 -422.973245 -422.972301 -423.012147  29.647 -1833.081801 -1845.418628 -1856.087536 -1703.432166
107853  gdb_107854              OCC12CC3C(CN13)C2       3.36816    1.396590    1.337650   0.6616   78.05 -0.2265  0.0671  0.2936  1045.9985  0.173138 -403.090544 -403.083030 -403.082086 -403.122507  30.400 -1889.866973 -1902.927318 -1914.189222 -1753.675557
107854  gdb_107855                OCC12CC3C1CN3C2       3.44934    1.364620    1.306010   2.8549   78.12 -0.2175  0.0676  0.2850  1057.2659  0.173207 -403.080774 -403.073279 -403.072335 -403.112718  30.333 -1883.736210 -1896.808477 -1908.070381 -1747.532871
107855  gdb_107856                OCC12CC3CC1C3O2       3.58774    1.371090    1.332510   2.0948   73.84 -0.2447  0.0692  0.3139  1033.1592  0.161087 -422.981599 -422.974357 -422.973412 -423.013258  29.577 -1833.773943 -1846.116418 -1856.784698 -1704.129329
107856  gdb_107857                OCC12CC3NC1C3O2       3.65236    1.368390    1.325910   1.0573   70.32 -0.2365  0.0621  0.2986  1014.6906  0.149632 -439.022579 -439.015426 -439.014481 -439.054263  28.868 -1710.885091 -1722.394233 -1732.469518 -1587.633538
107857  gdb_107858                OCC12CC3OC1C3N2       3.59494    1.357840    1.298610   1.6142   70.21 -0.2382  0.0558  0.2939  1023.5517  0.149596 -439.019830 -439.012620 -439.011676 -439.051733  28.933 -1709.160068 -1720.633443 -1730.709355 -1586.045940
107858  gdb_107859                OCC12CC3OC1C3O2       3.68092    1.376830    1.327750   1.1477   66.51 -0.2480  0.0559  0.3039   996.8950  0.136638 -458.900865 -458.893764 -458.892820 -458.932571  28.310 -1646.779399 -1657.432619 -1666.915535 -1530.279215
107859  gdb_107860              OCC12CN3C(CC13)C2       3.47310    1.349270    1.296890   2.4769   77.91 -0.2223  0.0669  0.2892  1063.5539  0.173301 -403.088247 -403.080745 -403.079801 -403.120197  30.318 -1888.425585 -1901.493460 -1912.755364 -1752.226011
107860  gdb_107861             CCC12CC3C1C(=O)C23       2.66304    1.482790    1.145080   3.2846   79.84 -0.2384  0.0078  0.2462  1126.5723  0.159064 -385.843694 -385.835676 -385.834732 -385.876494  31.021 -1883.913167 -1895.769322 -1906.438230 -1755.240564
107861  gdb_107862             CCC12CN3C1C(=O)C23       2.68105    1.492740    1.148270   3.7194   76.29 -0.2472 -0.0159  0.2312  1108.9164  0.146995 -401.866938 -401.858960 -401.858016 -401.899793  30.440 -1749.894815 -1760.886890 -1770.962802 -1627.634099
107862  gdb_107863             CCC12OC3C1C(=O)C23       2.97355    1.416150    1.151980   1.6713   71.99 -0.2303 -0.0041  0.2262  1092.4557  0.134282 -421.755745 -421.747860 -421.746916 -421.788459  30.092 -1692.391145 -1702.553026 -1712.035942 -1576.779515
107863  gdb_107864             CNC12CN3C1C(=O)C23       2.71319    1.555270    1.182590   4.4271   73.36 -0.2410 -0.0125  0.2285  1066.8723  0.135750 -417.906873 -417.899025 -417.898081 -417.939513  29.829 -1626.350216 -1636.534687 -1646.017603 -1510.331959
107864  gdb_107865             COC12CC3C1C(=O)C23       2.75830    1.575460    1.204330   3.8923   73.10 -0.2409  0.0070  0.2479  1051.3293  0.135188 -421.760157 -421.752411 -421.751467 -421.792708  29.447 -1695.159715 -1705.408820 -1714.891736 -1579.445801
107865  gdb_107866             COC12CN3C1C(=O)C23       2.77497    1.585890    1.206910   4.0195   69.86 -0.2545 -0.0179  0.2366  1034.4043  0.123168 -437.785838 -437.778125 -437.777181 -437.818468  28.805 -1562.670602 -1572.051235 -1580.941155 -1453.383635
107866  gdb_107867             OCC12CC3C1C(=O)C23       2.71174    1.502600    1.158720   3.1344   73.03 -0.2397  0.0069  0.2466  1069.9283  0.135590 -421.762570 -421.754761 -421.753817 -421.795197  29.725 -1696.673894 -1706.883466 -1716.366382 -1581.007670
107867  gdb_107868             OCC12CN3C1C(=O)C23       2.73311    1.510790    1.161230   3.9833   69.51 -0.2486 -0.0170  0.2316  1052.6403  0.123535 -437.785288 -437.777534 -437.776590 -437.817941  29.134 -1562.325473 -1571.680377 -1580.570297 -1453.052938
107868  gdb_107869             OCC12NC3C1C(=O)C23       2.94811    1.423690    1.139840   2.8910   68.73 -0.2333 -0.0024  0.2310  1063.1625  0.124246 -437.795783 -437.788133 -437.787189 -437.828335  29.064 -1568.911179 -1578.331345 -1587.221265 -1459.575266
107869  gdb_107870             OCC12OC3C1C(=O)C23       3.08627    1.411140    1.155830   2.1199   64.88 -0.2387 -0.0098  0.2289  1040.7435  0.111124 -457.674883 -457.667371 -457.666427 -457.707230  28.547 -1505.316280 -1513.934488 -1522.231412 -1402.589292
107870  gdb_107871              CC1C2C3CC2(CO)C13       3.15400    1.248450    1.060660   1.3847   83.61 -0.2618  0.0732  0.3350  1222.1624  0.182130 -387.012312 -387.003693 -387.002749 -387.045461  33.482 -1989.379860 -2002.635988 -2014.490888 -1847.555296
107871  gdb_107872              CC1C2C3CC2(CO)N13       2.50064    1.616030    1.139140   2.6671   79.52 -0.2261  0.0654  0.2915  1128.2213  0.170585 -403.047035 -403.038607 -403.037663 -403.079830  32.808 -1862.564684 -1875.051485 -1886.313389 -1726.895355
107872  gdb_107873              CC1C2C3OC2(CO)C13       3.60930    1.203420    1.068870   2.1936   75.14 -0.2369  0.0675  0.3044  1186.1906  0.158105 -422.930632 -422.922323 -422.921379 -422.963514  32.091 -1801.791692 -1813.464614 -1824.133522 -1672.914521
107873  gdb_107874              CC1C2N3CC2(CO)C13       2.56061    1.565160    1.113570   2.9288   79.86 -0.2225  0.0635  0.2860  1144.7234  0.170488 -403.044088 -403.035568 -403.034624 -403.077154  32.774 -1860.715415 -1873.144485 -1884.406389 -1725.216141
107874  gdb_107875              CCC12CC3C1C(C)C23       2.29498    1.584850    1.125420   0.2099   90.39 -0.2750  0.0901  0.3651  1208.1180  0.205489 -351.090581 -351.081684 -351.080739 -351.124075  34.894 -2174.827595 -2189.687008 -2202.727272 -2020.104583
107875  gdb_107876              CCC12CC3C1C(C)N23       2.31989    1.674790    1.179230   1.5277   86.86 -0.2225  0.0897  0.3122  1156.0373  0.193805 -367.125674 -367.116876 -367.115932 -367.159082  34.214 -2048.244597 -2062.276953 -2074.724849 -1899.844993
107876  gdb_107877              CCC12CC3C1C(O)C23       2.34008    1.607930    1.141460   1.7651   82.53 -0.2501  0.0619  0.3120  1151.0680  0.182063 -387.018106 -387.009448 -387.008504 -387.051506  33.655 -1993.015647 -2006.247302 -2018.102202 -1851.348588
107877  gdb_107878              CCC12CC3C1N(C)C23       3.11586    1.289400    1.083660   0.8594   87.23 -0.2085  0.0858  0.2944  1235.6434  0.193630 -367.120958 -367.112254 -367.111309 -367.154108  34.079 -2045.285264 -2059.376606 -2071.823875 -1896.723764
107878  gdb_107879              CCC12CN3C1C(C)C23       2.34245    1.575270    1.125180   1.9742   86.40 -0.2246  0.0759  0.3004  1191.7656  0.193778 -367.122575 -367.113739 -367.112795 -367.156160  34.159 -2046.299946 -2060.308457 -2072.756353 -1898.011412
107879  gdb_107880              CCC12CN3C1C(O)C23       2.36203    1.646390    1.159070   1.5763   78.92 -0.2284  0.0600  0.2884  1124.4312  0.170473 -403.048845 -403.040380 -403.039436 -403.081883  32.776 -1863.700475 -1876.164059 -1887.425963 -1728.183631
107880  gdb_107881              CCC12NC3C1N(C)C23       3.30850    1.266170    1.086960   1.1600   83.26 -0.2121  0.0687  0.2808  1217.4700  0.182145 -383.155608 -383.147003 -383.146059 -383.188740  33.413 -1918.424280 -1931.688565 -1943.543465 -1776.228858
107881  gdb_107882              CCC12OC3C1C(C)C23       2.48503    1.548140    1.145590   1.7677   82.35 -0.2253  0.0864  0.3117  1163.5409  0.181128 -387.009054 -387.000352 -386.999408 -387.042359  33.729 -1987.335436 -2000.539480 -2012.394380 -1845.608763
107882  gdb_107883              CCC12OC3C1C(O)C23       2.48641    1.623480    1.179820   2.2869   74.93 -0.2269  0.0711  0.2980  1096.3097  0.157830 -422.935828 -422.927471 -422.926527 -422.968726  32.350 -1805.052229 -1816.695031 -1827.363939 -1676.185098
107883  gdb_107884              CCC12OC3C1N(C)C23       3.47245    1.253060    1.095200   1.0873   79.35 -0.2203  0.0674  0.2877  1199.2984  0.169005 -403.035054 -403.026473 -403.025529 -403.068198  32.993 -1855.046498 -1867.437291 -1878.699195 -1719.596171
107884  gdb_107885              CN1C2C3CC2(CO)C13       2.19751    1.892150    1.178780   1.5052   80.26 -0.2076  0.0650  0.2725  1087.7849  0.170528 -403.036918 -403.028599 -403.027655 -403.069589  32.690 -1856.216175 -1868.771375 -1880.033279 -1720.469036
107885  gdb_107886              CN1C2C3NC2(CO)C13       2.18560    1.932410    1.189370   2.0098   76.16 -0.2133  0.0543  0.2676  1063.2490  0.159050 -419.071908 -419.063709 -419.062765 -419.104536  31.988 -1729.568544 -1741.309865 -1751.978773 -1600.171795
107886  gdb_107887              CN1C2C3OC2(CO)C13       2.18617    1.954100    1.196120   1.1602   72.04 -0.2209  0.0454  0.2663  1044.4009  0.145996 -438.951234 -438.943071 -438.942127 -438.983927  31.526 -1666.115461 -1676.990820 -1687.066732 -1543.497065
107887  gdb_107888              COC12CC3C1C(C)C23       2.32492    1.770820    1.203730   1.0789   83.28 -0.2431  0.0957  0.3388  1114.5945  0.181822 -387.011445 -387.002902 -387.001957 -387.044446  33.172 -1988.835810 -2002.139628 -2013.993901 -1846.918374
107888  gdb_107889              COC12CC3C1C(O)C23       2.34342    1.845090    1.235670   2.4688   75.40 -0.2475  0.0820  0.3294  1051.0027  0.159035 -422.940034 -422.932010 -422.931065 -422.972517  31.432 -1807.691532 -1819.543294 -1830.211575 -1678.563985
107889  gdb_107890              COC12CC3C1N(C)C23       2.61647    1.673680    1.179220   1.0693   79.90 -0.2119  0.0863  0.2982  1102.1442  0.169847 -403.037264 -403.028829 -403.027884 -403.070160  32.534 -1856.433293 -1868.915702 -1880.176979 -1720.827343
107890  gdb_107891              COC12CN3C1C(C)C23       2.37395    1.751740    1.199970   1.7316   79.65 -0.2421  0.0786  0.3207  1100.5849  0.170163 -403.045275 -403.036789 -403.035845 -403.078323  32.397 -1861.460268 -1873.910674 -1885.172578 -1725.949699
107891  gdb_107892              COC12CN3C1C(O)C23       2.39285    1.818590    1.229640   2.8372   71.89 -0.2512  0.0596  0.3108  1038.6639  0.147175 -438.970865 -438.962869 -438.961925 -439.003451  30.739 -1678.434090 -1689.414243 -1699.490155 -1555.748551
107892  gdb_107893              OCC12CC3C1C(O)C23       2.35342    1.889700    1.226100   2.6976   75.42 -0.2418  0.0569  0.2987  1035.3347  0.160257 -422.945406 -422.937733 -422.936789 -422.977330  30.971 -1811.062510 -1823.134528 -1833.803436 -1681.584185
107893  gdb_107894              OCC12CN3C1C(O)C23       2.40414    1.668010    1.170790   2.1761   72.09 -0.2297  0.0599  0.2896  1069.1827  0.147048 -438.967840 -438.959581 -438.958637 -439.000737  31.485 -1676.535876 -1687.350993 -1697.426905 -1554.045491
107894  gdb_107895              OCC12OC3C1C(O)C23       2.31407    1.976800    1.245860   1.2606   67.27 -0.2321  0.0410  0.2732   990.0323  0.135576 -458.858210 -458.850617 -458.849673 -458.890180  30.054 -1620.013002 -1630.357488 -1639.840404 -1503.678481
107895  gdb_107896               CCC12CC3C1C2C3=O       3.43820    1.200700    1.117490   3.7096   79.46 -0.2336  0.0107  0.2444  1173.5203  0.159161 -385.868486 -385.860429 -385.859484 -385.901199  31.316 -1899.470371 -1911.302053 -1921.970333 -1770.743174
107896  gdb_107897               CCC12CC3C1N2C3=O       3.29722    1.301840    1.181420   4.2469   75.50 -0.2458  0.0047  0.2505  1114.4523  0.147485 -401.916617 -401.908678 -401.907734 -401.949287  30.440 -1781.068835 -1792.085383 -1802.161295 -1658.692030
107897  gdb_107898               CCC12CC3N1C2C3=O       3.58620    1.202820    1.121080   3.3964   76.18 -0.2462 -0.0119  0.2343  1154.3310  0.147626 -401.916261 -401.908306 -401.907362 -401.949006  30.351 -1780.845442 -1791.851950 -1801.927862 -1658.515700
107898  gdb_107899               CCC12CN3C1C2C3=O       3.52604    1.221570    1.144470   4.6262   75.56 -0.2412  0.0023  0.2435  1140.0899  0.147541 -401.904872 -401.896927 -401.895982 -401.937605  30.362 -1773.698742 -1784.711525 -1794.786809 -1651.361470
107899  gdb_107900               CCC12OC3C1C2C3=O       3.58279    1.239020    1.170860   3.7481   72.11 -0.2278 -0.0027  0.2251  1112.3344  0.134656 -421.779734 -421.771856 -421.770912 -421.812377  30.070 -1707.444459 -1717.610732 -1727.093648 -1591.788275
107900  gdb_107901               COC12CC3C1C2C3=O       3.59842    1.260170    1.168800   2.9039   72.79 -0.2374  0.0053  0.2427  1093.7394  0.135109 -421.781003 -421.773172 -421.772228 -421.813523  29.831 -1708.240768 -1718.436534 -1727.919450 -1592.507400
107901  gdb_107902               COC12CN3C1C2C3=O       3.67270    1.284360    1.206940   4.0286   69.29 -0.2404 -0.0015  0.2389  1058.2576  0.123497 -437.817994 -437.810270 -437.809326 -437.850531  28.874 -1582.848782 -1592.222511 -1601.112431 -1473.503456
107902  gdb_107903               OCC12CC3C1C2C3=O       3.52434    1.198470    1.115830   2.7322   72.32 -0.2405  0.0036  0.2441  1122.2750  0.135907 -421.788431 -421.780669 -421.779725 -421.820910  29.900 -1712.901905 -1723.140969 -1732.623885 -1597.142809
107903  gdb_107904               OCC12CC3C1N2C3=O       3.31420    1.334980    1.190160   3.7018   68.27 -0.2536 -0.0026  0.2510  1055.3752  0.124391 -437.837261 -437.829694 -437.828750 -437.869696  28.826 -1594.938998 -1604.411246 -1613.301166 -1485.529666
107904  gdb_107905               OCC12CC3N1C2C3=O       3.86249    1.268560    1.110840   3.0276   69.08 -0.2528 -0.0187  0.2340  1080.6735  0.124751 -437.837375 -437.829927 -437.828983 -437.869403  28.625 -1595.010534 -1604.557456 -1613.447376 -1485.345806
107905  gdb_107906               OCC12CN3C1C2C3=O       3.62856    1.214860    1.141170   3.6158   68.46 -0.2476 -0.0051  0.2425  1090.6706  0.124255 -437.823974 -437.816337 -437.815393 -437.856416  28.960 -1586.601286 -1596.029608 -1604.919528 -1477.196347
107906  gdb_107907               OCC12NC3C1C2C3=O       3.55352    1.241850    1.160710   4.1527   68.72 -0.2323 -0.0001  0.2321  1079.4824  0.124349 -437.817604 -437.809960 -437.809016 -437.850088  29.202 -1582.604053 -1592.027984 -1600.917904 -1473.225470
107907  gdb_107908               OCC12OC3C1C2C3=O       3.64515    1.243520    1.169380   3.3525   64.93 -0.2346 -0.0090  0.2256  1062.4511  0.111391 -457.698493 -457.690909 -457.689965 -457.731022  28.600 -1520.131767 -1528.704795 -1537.001719 -1417.518986
107908  gdb_107909                CC1C2C3C1CC23CO       3.63010    1.113510    1.034120   1.5188   82.44 -0.2446  0.0695  0.3141  1258.7245  0.182709 -387.037515 -387.028916 -387.027971 -387.070656  33.559 -2005.194969 -2018.463647 -2030.317920 -1863.365385
107909  gdb_107910                CC1C2C3C1OC23CO       3.91368    1.133430    1.088850   2.0064   74.78 -0.2330  0.0651  0.2980  1194.6492  0.158539 -422.954532 -422.946198 -422.945254 -422.987535  32.095 -1816.789157 -1828.446392 -1839.115300 -1687.987915
107910  gdb_107911                CC1C2C3N1CC23CO       4.66915    1.077140    0.999900   2.9175   79.45 -0.2198  0.0701  0.2898  1249.6008  0.170826 -403.066689 -403.058186 -403.057242 -403.099674  32.812 -1874.897746 -1887.337484 -1898.599388 -1739.347644
107911  gdb_107912              CC1C2CC3(CO)C2N13       3.57313    1.161330    1.134080   1.9979   78.47 -0.2376  0.0749  0.3125  1183.3674  0.171067 -403.079864 -403.071419 -403.070475 -403.112854  32.738 -1883.165177 -1895.641311 -1906.903215 -1747.618213
107912  gdb_107913                CC1C2N3C1CC23CO       4.45429    1.106580    1.030850   2.1634   78.47 -0.2451  0.0818  0.3269  1227.4121  0.171693 -403.091939 -403.083652 -403.082708 -403.124688  32.276 -1890.742348 -1903.317628 -1914.579532 -1755.044154
107913  gdb_107914              CCC12CC3C(C)C1N23       3.80391    1.116760    1.097810   1.6512   85.47 -0.2354  0.0848  0.3201  1261.0417  0.194753 -367.169332 -367.160590 -367.159646 -367.202640  33.953 -2075.640385 -2089.707881 -2102.155778 -1927.178030
107914  gdb_107915              CCC12CC3C(O)C1N23       3.87862    1.134280    1.114820   1.3694   78.50 -0.2420  0.0641  0.3061  1199.8091  0.171236 -403.096375 -403.087907 -403.086963 -403.129439  32.706 -1893.525978 -1905.987679 -1917.249583 -1758.025449
107915  gdb_107916                CCC12CC3C1C2C3C       3.58839    1.111080    1.041540   0.2632   89.71 -0.2381  0.0915  0.3295  1309.2162  0.205998 -351.117533 -351.108711 -351.107767 -351.150759  34.881 -2191.740217 -2206.646694 -2219.687586 -2036.849033
107916  gdb_107917                CCC12CC3C1C2C3O       3.65068    1.113740    1.046120   1.8934   82.02 -0.2411  0.0787  0.3197  1252.8062  0.182638 -387.041751 -387.033245 -387.032301 -387.074694  33.608 -2007.853097 -2021.180134 -2033.035034 -1865.899267
107917  gdb_107918                CCC12CC3C1C2N3C       2.88048    1.320440    1.178510   0.9049   85.91 -0.2004  0.0869  0.2874  1191.1695  0.194085 -367.147224 -367.138501 -367.137557 -367.180446  34.129 -2061.767416 -2075.846835 -2088.294731 -1913.251096
107918  gdb_107919                CCC12CC3C1N2C3C       3.45429    1.187320    1.090430   1.4413   86.05 -0.2303  0.0856  0.3159  1251.5136  0.194347 -367.160884 -367.152187 -367.151242 -367.194017  34.051 -2070.339189 -2084.434923 -2096.882192 -1921.767020
107919  gdb_107920                CCC12CN3C1C2C3C       3.77112    1.113800    1.048590   1.7473   85.99 -0.2183  0.0821  0.3005  1284.8200  0.194351 -367.147288 -367.138582 -367.137638 -367.180468  34.064 -2061.807576 -2075.897663 -2088.345559 -1913.264901
107920  gdb_107921                CCC12OC3C1C2C3C       3.84122    1.130310    1.090080   1.5593   82.15 -0.2229  0.0839  0.3068  1247.3929  0.181722 -387.034682 -387.026044 -387.025100 -387.067808  33.578 -2003.417236 -2016.661441 -2028.516341 -1861.578240
107921  gdb_107922                CCC12OC3C1C2C3O       3.89463    1.141420    1.097550   0.3652   74.78 -0.2248  0.0717  0.2965  1189.3897  0.158254 -422.956418 -422.948063 -422.947119 -422.989310  32.305 -1817.972639 -1829.616696 -1840.285604 -1689.101743
107922  gdb_107923                CN1C2C3C1CC23CO       3.35266    1.242130    1.171250   2.1575   79.35 -0.1990  0.0683  0.2673  1152.4191  0.170702 -403.066531 -403.058045 -403.057101 -403.099492  32.813 -1874.798599 -1887.249005 -1898.510909 -1739.233437
107923  gdb_107924                COC12CC3C1C2C3C       3.74066    1.170400    1.083150   0.9196   82.66 -0.2343  0.0961  0.3304  1226.4321  0.182030 -387.029846 -387.021276 -387.020332 -387.062826  33.357 -2000.382603 -2013.669478 -2025.524378 -1858.451990
107924  gdb_107925                COC12CC3C1C2C3O       3.80704    1.172990    1.088100   1.0757   75.09 -0.2384  0.0803  0.3187  1170.8474  0.158613 -422.954231 -422.945970 -422.945025 -422.986934  32.104 -1816.600277 -1828.303320 -1838.971600 -1687.610782
107925  gdb_107926                COC12CC3C1C2N3C       3.02100    1.374330    1.236710   1.2390   78.72 -0.1964  0.0901  0.2865  1114.5673  0.170126 -403.058782 -403.050299 -403.049355 -403.091827  32.598 -1869.936032 -1882.388321 -1893.650225 -1734.423581
107926  gdb_107927                COC12CN3C1C2C3C       3.91902    1.175820    1.091540   1.9996   79.15 -0.2167  0.0817  0.2984  1201.6320  0.170325 -403.058989 -403.050523 -403.049579 -403.091945  32.549 -1870.065926 -1882.528883 -1893.790787 -1734.497627
107927  gdb_107928              OCC12CC3C(O)C1N23       4.01567    1.146700    1.126580   2.5927   71.13 -0.2511  0.0578  0.3089  1134.2243  0.148273 -439.018723 -439.010683 -439.009739 -439.051320  31.050 -1708.465416 -1719.417958 -1729.493870 -1585.786779
107928  gdb_107929                OCC12CC3C1C2C3O       3.72154    1.114640    1.041350   1.6007   74.83 -0.2477  0.0713  0.3190  1199.9657  0.159395 -422.962392 -422.954177 -422.953233 -422.995105  32.212 -1821.721378 -1833.453286 -1844.122194 -1692.738158
107929  gdb_107930                OCC12OC3C1C2C3O       3.97604    1.143540    1.095460   1.8590   67.48 -0.2338  0.0617  0.2955  1137.4314  0.135051 -458.876073 -458.868017 -458.867072 -458.908834  30.835 -1631.222196 -1641.276145 -1650.758433 -1515.384034
107930  gdb_107931              CC12CC3(CO)CC1C23       3.73788    1.162150    1.060320   1.4696   82.99 -0.2369  0.0693  0.3061  1224.8257  0.182187 -387.040770 -387.032042 -387.031098 -387.073849  34.102 -2007.237511 -2020.425240 -2032.280140 -1865.369021
107931  gdb_107932              CC12CC3(CO)CC1N23       2.93698    1.424100    1.177000   2.1793   78.66 -0.2455  0.0764  0.3219  1123.6609  0.171309 -403.099419 -403.091075 -403.090131 -403.132044  32.777 -1895.436115 -1907.975627 -1919.237532 -1759.660110
107932  gdb_107933              CC12CC3(CO)CN1C23       3.88827    1.163800    1.067900   2.5731   79.14 -0.2280  0.0614  0.2895  1201.8992  0.170520 -403.080827 -403.072200 -403.071256 -403.113901  33.239 -1883.769468 -1896.131395 -1907.393299 -1748.275215
107933  gdb_107934              CC12CC3(CO)OC1C23       4.08581    1.173690    1.093680   2.3799   75.00 -0.2298  0.0643  0.2941  1170.7976  0.158215 -422.959579 -422.951196 -422.950252 -422.992406  32.548 -1819.956195 -1831.582682 -1842.251590 -1691.044511
107934  gdb_107935              CC12OC3(CO)CC1C23       3.46803    1.295370    1.138510   2.3954   75.11 -0.2307  0.0675  0.2982  1135.3591  0.158264 -422.963880 -422.955533 -422.954589 -422.996659  32.530 -1822.655111 -1834.304188 -1844.973096 -1693.713307
107935  gdb_107936            CCC12CC3(C)C(O1)C23       3.95726    1.168930    1.085980   1.6193   82.42 -0.2213  0.0783  0.2996  1229.5528  0.181270 -387.039091 -387.030337 -387.029393 -387.072190  34.139 -2006.183924 -2019.355337 -2031.210237 -1864.327984
107936  gdb_107937            CCC12CC3(O)C(O1)C23       4.01576    1.178410    1.094460   0.5329   74.60 -0.2166  0.0729  0.2895  1170.7880  0.157739 -422.959795 -422.951406 -422.950462 -422.992535  32.914 -1820.091737 -1831.714459 -1842.383367 -1691.125460
107937  gdb_107938              CCC12CC3C1C3(C)C2       3.65657    1.153820    1.053580   0.2746   89.83 -0.2362  0.0838  0.3201  1282.6668  0.205649 -351.121349 -351.112424 -351.111480 -351.154501  35.395 -2194.134792 -2208.976635 -2222.017527 -2039.197172
107938  gdb_107939              CCC12CC3C1C3(C)O2       3.44989    1.271640    1.126610   1.4058   82.48 -0.2221  0.0813  0.3034  1196.7664  0.181284 -387.043369 -387.034631 -387.033687 -387.076476  34.142 -2008.868407 -2022.049861 -2033.904761 -1867.017488
107939  gdb_107940              CCC12CC3C1C3(O)C2       3.71071    1.162990    1.062240   1.1195   82.09 -0.2379  0.0823  0.3202  1223.9107  0.182092 -387.042924 -387.034338 -387.033394 -387.075721  34.215 -2008.589166 -2021.866001 -2033.720901 -1866.543718
107940  gdb_107941              CCC12CC3N1C3(C)C2       3.70719    1.188580    1.077880   1.5658   85.97 -0.2346  0.0769  0.3115  1245.2931  0.194199 -367.176346 -367.167523 -367.166579 -367.209492  34.484 -2080.041733 -2094.058401 -2106.506297 -1931.477722
107941  gdb_107942              CCC12CN3C1C3(C)C2       3.80482    1.154150    1.060420   1.7864   85.93 -0.2273  0.0746  0.3019  1260.4159  0.193913 -367.161752 -367.152896 -367.151952 -367.195007  34.558 -2070.883866 -2084.879827 -2097.327723 -1922.388254
107942  gdb_107943              COC12CC3C1C3(C)C2       3.76967    1.219370    1.103990   0.8597   82.89 -0.2297  0.0886  0.3183  1200.4594  0.181726 -387.037105 -387.028444 -387.027499 -387.070047  33.831 -2004.937691 -2018.167463 -2030.021735 -1862.983232
107943  gdb_107944              COC12CC3C1C3(O)C2       3.82088    1.230570    1.113690   2.1084   75.22 -0.2371  0.0793  0.3164  1142.5470  0.158112 -422.958157 -422.949833 -422.948889 -422.990751  32.670 -1819.063877 -1830.727387 -1841.396295 -1690.005984
107944  gdb_107945              COC12CN3C1C3(C)C2       3.92140    1.219870    1.111030   1.8451   79.16 -0.2223  0.0768  0.2991  1178.4838  0.170019 -403.076756 -403.068184 -403.067240 -403.109710  32.984 -1881.214879 -1893.611319 -1904.873223 -1745.645324
107945  gdb_107946            OCC12CC3(O)C(O1)C23       4.14490    1.183350    1.101770   1.5894   67.30 -0.2242  0.0609  0.2851  1112.4392  0.134648 -458.880173 -458.872149 -458.871204 -458.912645  31.336 -1633.794983 -1643.869012 -1653.351301 -1517.775471
107946  gdb_107947              OCC12CC3C1C3(O)C2       3.79251    1.172140    1.069560   0.9727   75.28 -0.2388  0.0680  0.3067  1165.9052  0.158613 -422.962474 -422.954080 -422.953135 -422.995211  32.929 -1821.772834 -1833.392418 -1844.060698 -1692.804674
107947  gdb_107948               CCC12CC3C1C=CC23       2.80341    1.553260    1.314470   0.2751   86.49 -0.2162  0.0092  0.2254  1081.0267  0.183728 -349.908974 -349.901210 -349.900266 -349.941075  31.654 -2061.210188 -2075.003463 -2086.858363 -1918.984018
107948  gdb_107949               CCC12CN3C1C=CC23       2.91170    1.531010    1.311530   1.9759   82.33 -0.2109 -0.0046  0.2063  1067.0225  0.172099 -365.937176 -365.929493 -365.928549 -365.969310  30.897 -1930.303025 -1943.257949 -1954.519853 -1794.474937
107949  gdb_107950               CCC12OC3C1C=CC23       3.03094    1.516690    1.328910   1.6219   78.88 -0.2261 -0.0035  0.2226  1045.8158  0.159086 -385.823128 -385.815458 -385.814514 -385.855216  30.694 -1871.007817 -1883.082345 -1893.751253 -1741.888428
107950  gdb_107951               COC12CC3C1C=CC23       2.92087    1.638600    1.381690   1.1423   79.76 -0.2160  0.0097  0.2257  1011.2020  0.159879 -385.827121 -385.819584 -385.818640 -385.859168  30.060 -1873.513461 -1885.671448 -1896.340356 -1744.368343
107951  gdb_107952               COC12CN3C1C=CC23       3.03094    1.617240    1.378810   1.7429   76.03 -0.2228 -0.0054  0.2175   996.7592  0.148311 -401.857846 -401.850400 -401.849455 -401.889895  29.246 -1744.189503 -1755.515413 -1765.590698 -1621.423015
107952  gdb_107953               OCC12CC3C1C=CC23       2.85004    1.576950    1.331040   1.3441   79.61 -0.2176  0.0077  0.2253  1025.6514  0.160273 -385.827784 -385.820221 -385.819277 -385.859762  30.372 -1873.929499 -1886.071171 -1896.740079 -1744.741084
107953  gdb_107954               OCC12CN3C1C=CC23       2.95834    1.555500    1.328770   2.9460   75.48 -0.2120 -0.0061  0.2059  1010.8965  0.148659 -401.855582 -401.848108 -401.847164 -401.887580  29.608 -1742.768823 -1754.077163 -1764.153075 -1619.970332
107954  gdb_107955               OCC12OC3C1C=CC23       3.14806    1.519610    1.339290   1.9593   71.59 -0.2329 -0.0099  0.2230   991.7960  0.136035 -421.743192 -421.735916 -421.734972 -421.774919  29.087 -1684.514025 -1695.058059 -1704.540975 -1568.283043
107955  gdb_107956                CC12CC3C1CC23CO       2.61099    1.365240    1.317380   1.4909   83.49 -0.2615  0.0740  0.3355  1123.8442  0.181869 -387.017210 -387.008480 -387.007536 -387.050353  33.932 -1992.453399 -2005.639873 -2017.494773 -1850.625070
107956  gdb_107957                CC12CC3C1OC23CO       2.74741    1.386640    1.324440   2.1919   75.35 -0.2372  0.0696  0.3067  1081.5246  0.157887 -422.936929 -422.928500 -422.927556 -422.969826  32.524 -1805.743116 -1817.340738 -1828.009646 -1676.875358
107957  gdb_107958                CC12CC3N1CC23CO       2.72952    1.351110    1.309380   2.9851   79.55 -0.2229  0.0675  0.2903  1108.1648  0.170048 -403.050549 -403.041875 -403.040930 -403.083712  33.306 -1864.769750 -1877.102185 -1888.363461 -1729.331345
107958  gdb_107959                CC12CN3C1CC23CO       2.73354    1.386780    1.350090   2.6958   79.25 -0.2367  0.0780  0.3146  1087.8365  0.170622 -403.053798 -403.045387 -403.044442 -403.086570  32.876 -1866.808527 -1879.305996 -1890.567273 -1731.124766
107959  gdb_107960                CC12NC3C1NC23CO       2.73257    1.354930    1.304250   0.8255   75.53 -0.2224  0.0535  0.2759  1090.8526  0.159229 -419.089943 -419.081456 -419.080512 -419.123044  32.501 -1740.885669 -1752.446267 -1763.115175 -1611.785732
107960  gdb_107961                CC12NC3C1OC23CO       2.82930    1.364940    1.311490   1.3217   71.70 -0.2357  0.0533  0.2890  1069.5506  0.146378 -438.970216 -438.961893 -438.960949 -439.003076  31.834 -1678.026837 -1688.801794 -1698.877706 -1555.513235
107961  gdb_107962                CC12OC3C1CC23CO       2.70323    1.379470    1.307140   1.9312   75.65 -0.2265  0.0690  0.2955  1088.9801  0.157457 -422.934713 -422.926092 -422.925147 -422.967865  32.825 -1804.352556 -1815.829696 -1826.497976 -1675.644813
107962  gdb_107963                CC12OC3C1NC23CO       2.77953    1.359330    1.301350   1.5761   71.72 -0.2333  0.0494  0.2827  1075.5306  0.146130 -438.969238 -438.960779 -438.959835 -439.002360  32.073 -1677.413133 -1688.102749 -1698.178661 -1555.063938
107963  gdb_107964                CC12OC3C1OC23CO       2.87941    1.361400    1.308520   1.6623   68.05 -0.2421  0.0482  0.2903  1056.2069  0.133157 -458.848409 -458.840089 -458.839145 -458.881349  31.435 -1613.862787 -1623.751074 -1633.233990 -1498.136949
107964  gdb_107965                CCC12CC3C1CC23C       2.57052    1.351970    1.303670   0.2908   90.34 -0.2681  0.0928  0.3609  1180.0421  0.205290 -351.098324 -351.089380 -351.088436 -351.131590  35.241 -2179.686397 -2194.516317 -2207.557209 -2024.820313
107965  gdb_107966                CCC12CC3C1CC23O       2.62016    1.370620    1.323910   1.0884   82.84 -0.2512  0.0798  0.3310  1128.5326  0.181824 -387.025441 -387.016784 -387.015839 -387.058512  34.035 -1997.618426 -2010.850708 -2022.704980 -1855.744916
107966  gdb_107967                CCC12CC3C1OC23C       2.66065    1.364170    1.293400   1.7371   82.55 -0.2246  0.0847  0.3092  1145.9464  0.180913 -387.016038 -387.007208 -387.006264 -387.049325  34.110 -1991.717959 -2004.841682 -2016.696582 -1849.979991
107967  gdb_107968                CCC12CC3N1CC23C       2.65884    1.372770    1.322660   1.8392   86.57 -0.2233  0.0909  0.3142  1150.7641  0.193565 -367.132463 -367.123609 -367.122664 -367.165666  34.579 -2052.504755 -2066.501971 -2078.949240 -1903.976513
107968  gdb_107969                CCC12CC3N1CC23O       2.69985    1.392820    1.343480   1.4429   79.37 -0.2400  0.0743  0.3142  1098.7666  0.170202 -403.061970 -403.053424 -403.052479 -403.094899  33.283 -1871.936531 -1884.349286 -1895.610563 -1736.351288
107969  gdb_107970                CCC12CN3C1CC23C       2.68698    1.337900    1.296200   1.9432   86.39 -0.2216  0.0860  0.3076  1164.7626  0.193515 -367.132038 -367.123151 -367.122206 -367.165345  34.596 -2052.238064 -2066.214572 -2078.661841 -1903.775082
107970  gdb_107971                CCC12NC3C1NC23C       2.68453    1.365650    1.310950   1.5317   83.00 -0.2182  0.0762  0.2944  1138.2084  0.182473 -383.171136 -383.162390 -383.161446 -383.204322  33.857 -1928.168240 -1941.344046 -1953.198946 -1786.006703
107971  gdb_107972                CCC12NC3C1OC23C       2.73807    1.359580    1.297560   1.6974   78.99 -0.2308  0.0675  0.2983  1126.9967  0.169424 -403.050264 -403.041535 -403.040591 -403.083514  33.411 -1864.590910 -1876.888832 -1888.150736 -1729.207099
107972  gdb_107973                CCC12OC3C1CC23C       2.68310    1.379260    1.317000   1.6437   82.69 -0.2255  0.0885  0.3140  1136.5224  0.180957 -387.016750 -387.007939 -387.006995 -387.050022  34.088 -1992.164745 -2005.300391 -2017.155291 -1850.417364
107973  gdb_107974                CCC12OC3C1CC23O       2.73689    1.391160    1.330940   2.4083   75.30 -0.2255  0.0716  0.2971  1088.8053  0.157370 -422.940694 -422.932144 -422.931200 -422.973738  32.918 -1808.105688 -1819.627380 -1830.296288 -1679.330173
107974  gdb_107975                CCC12OC3C1NC23C       2.74167    1.372240    1.317480   1.0380   79.18 -0.2309  0.0674  0.2983  1119.8288  0.169401 -403.050945 -403.042218 -403.041273 -403.084181  33.435 -1865.018244 -1877.317420 -1888.578697 -1729.625647
107975  gdb_107976                CCC12OC3C1OC23C       2.80531    1.359890    1.303230   0.6539   75.32 -0.2376  0.0628  0.3004  1109.9355  0.156264 -422.929232 -422.920528 -422.919583 -422.962558  32.982 -1800.913179 -1812.338236 -1823.006516 -1672.314623
107976  gdb_107977                COC12CC3C1CC23C       2.58402    1.456540    1.398410   0.8781   83.46 -0.2436  0.0993  0.3430  1098.3431  0.181467 -387.016390 -387.007662 -387.006718 -387.049551  33.671 -1991.938842 -2005.126571 -2016.981471 -1850.121808
107977  gdb_107978                COC12CC3C1CC23O       2.66330    1.454850    1.412440   1.6597   75.77 -0.2482  0.0800  0.3282  1052.0702  0.158123 -422.943095 -422.934690 -422.933746 -422.975949  32.394 -1809.612337 -1821.225018 -1831.893926 -1680.717596
107978  gdb_107979                COC12CC3C1OC23C       2.68777    1.458150    1.377670   2.2852   75.81 -0.2242  0.0851  0.3093  1068.8092  0.157042 -422.930954 -422.922355 -422.921411 -422.964149  32.518 -1801.993750 -1813.484695 -1824.153603 -1673.312989
107979  gdb_107980                COC12CN3C1CC23C       2.69977    1.439070    1.388450   1.5111   79.85 -0.2390  0.0887  0.3277  1083.5193  0.169762 -403.052455 -403.043804 -403.042860 -403.085600  32.953 -1865.965782 -1878.312650 -1889.574554 -1730.516082
107980  gdb_107981                OCC12CC3C1CC23O       2.65880    1.385930    1.339240   1.1180   76.02 -0.2524  0.0753  0.3276  1071.8633  0.158398 -422.944451 -422.936007 -422.935063 -422.977372  32.732 -1810.463239 -1822.051448 -1832.720356 -1681.610541
107981  gdb_107982                OCC12CC3N1CC23O       2.76767    1.407140    1.369780   3.0543   72.11 -0.2528  0.0656  0.3184  1036.6437  0.147207 -438.982783 -438.974681 -438.973737 -439.015265  31.608 -1685.912743 -1696.826379 -1706.902291 -1563.161942
107982  gdb_107983                OCC12NC3C1CC23O       2.75874    1.389040    1.342070   3.2752   71.84 -0.2310  0.0658  0.2968  1048.0975  0.147598 -438.982883 -438.974786 -438.973842 -439.015401  31.601 -1685.975493 -1696.892268 -1706.968180 -1563.247283
107983  gdb_107984                OCC12OC3C1CC23O       2.80393    1.397250    1.339400   3.1331   68.02 -0.2361  0.0638  0.2999  1033.8627  0.134270 -458.860716 -458.852549 -458.851605 -458.893403  31.361 -1621.585540 -1631.569836 -1641.052752 -1505.700943
107984  gdb_107985                CCC12CC3C1CCC23       2.66624    1.489140    1.275140   0.2273   89.06 -0.2743  0.0869  0.3612  1140.9300  0.207977 -351.134967 -351.126833 -351.125888 -351.167571  32.823 -2202.680209 -2218.018412 -2231.058676 -2047.398715
107985  gdb_107986                CCC12CC3C1COC23       2.76395    1.516510    1.288830   1.4944   81.76 -0.2315  0.0917  0.3232  1094.7970  0.183973 -387.055419 -387.047543 -387.046598 -387.087877  31.316 -2016.429890 -2030.152257 -2042.006530 -1874.171718
107986  gdb_107987                CCC12CN3C1CCC23       2.77305    1.465020    1.271410   1.8899   85.16 -0.2197  0.0815  0.3013  1127.4631  0.196353 -367.164629 -367.156574 -367.155630 -367.197243  32.103 -2072.689210 -2087.187805 -2099.635701 -1923.791364
107987  gdb_107988                CCC12OC3C1CCC23       2.86087    1.457000    1.288490   1.9133   81.40 -0.2220  0.0801  0.3021  1106.2942  0.183509 -387.048825 -387.040815 -387.039871 -387.081378  31.796 -2012.292096 -2025.930377 -2037.785277 -1870.093537
107988  gdb_107989                CCC12OC3C1COC23       2.97611    1.476990    1.300290   1.3454   74.36 -0.2324  0.0769  0.3093  1061.4700  0.159387 -422.966519 -422.958779 -422.957835 -422.998885  30.277 -1824.311108 -1836.341083 -1847.009991 -1695.110142
107989  gdb_107990                COC12CC3C1CCC23       2.71960    1.599940    1.351290   0.9918   82.16 -0.2441  0.0959  0.3401  1063.6816  0.184236 -387.053701 -387.045812 -387.044867 -387.086119  31.206 -2015.351830 -2029.066039 -2040.920312 -1873.068557
107990  gdb_107991                COC12CC3C1COC23       2.79312    1.638900    1.370670   1.4967   74.92 -0.2252  0.0962  0.3214  1016.7843  0.160158 -422.972406 -422.964779 -422.963835 -423.004722  29.713 -1828.005253 -1840.106137 -1850.775045 -1698.772912
107991  gdb_107992                COC12CN3C1CCC23       2.82531    1.572900    1.346930   1.5684   78.60 -0.2381  0.0866  0.3246  1050.1717  0.172607 -403.085821 -403.078008 -403.077064 -403.118254  30.463 -1886.903248 -1899.775967 -1911.037871 -1751.006761
107992  gdb_107993                OCC12CC3C1CCC23       2.70967    1.509360    1.290430   1.3957   82.30 -0.2626  0.0736  0.3362  1085.1534  0.184528 -387.054133 -387.046211 -387.045267 -387.086608  31.522 -2015.622914 -2029.316415 -2041.171315 -1873.375409
107993  gdb_107994                OCC12CC3C1COC23       2.46101    1.932800    1.407590   2.0216   74.27 -0.2414  0.0826  0.3240   972.2207  0.161357 -422.977120 -422.969816 -422.968872 -423.008693  29.540 -1830.963330 -1843.266899 -1853.935807 -1701.264750
107994  gdb_107995                OCC12CN3C1CCC23       2.81569    1.486170    1.287320   2.8865   78.42 -0.2206  0.0675  0.2882  1070.8562  0.172902 -403.083400 -403.075566 -403.074622 -403.115875  30.801 -1885.384048 -1898.243590 -1909.505494 -1749.513917
107995  gdb_107996                OCC12NC3C1COC23       2.90277    1.525100    1.316260   1.5114   71.29 -0.2318  0.0648  0.2966  1018.6615  0.149032 -439.007905 -439.000331 -438.999387 -439.040127  29.365 -1701.677024 -1712.921985 -1722.997897 -1578.763071
107996  gdb_107997                OCC12OC3C1CCC23       2.96853    1.458630    1.297820   2.3016   74.16 -0.2339  0.0698  0.3036  1051.8424  0.160489 -422.969601 -422.961993 -422.961049 -423.001764  30.181 -1826.245090 -1838.357897 -1849.026805 -1696.916740
107997  gdb_107998                OCC12OC3C1COC23       3.08034    1.479440    1.308790   2.2687   67.15 -0.2439  0.0596  0.3035  1007.6610  0.136284 -458.886429 -458.879071 -458.878126 -458.918415  28.713 -1637.720679 -1648.212629 -1657.694918 -1521.396198
107998  gdb_107999              CCC12CC3C1C1C2N31       3.50417    1.464620    1.344300   1.9585   80.83 -0.2224  0.0731  0.2954  1043.2926  0.172156 -365.930356 -365.922968 -365.922023 -365.962123  30.017 -1926.023414 -1939.163452 -1950.424729 -1789.965030
107999  gdb_108000            CCC12CC3C4C(C13)N24       3.41793    1.529020    1.390300   1.5789   81.09 -0.2234  0.0795  0.3029  1022.8191  0.172148 -365.933411 -365.926044 -365.925100 -365.965090  30.049 -1927.940454 -1941.093670 -1952.355574 -1791.826849
108000  gdb_108001            CCC12CC3C4C(C14)C23       3.51330    1.460690    1.313780   0.1558   84.71 -0.2344  0.0902  0.3246  1066.8736  0.183751 -349.888112 -349.880633 -349.879689 -349.919854  30.952 -2048.119095 -2062.091210 -2073.946110 -1905.667649
108001  gdb_108002            CCC12CC3C4C(C14)N23       3.59212    1.518060    1.366070   1.6445   80.97 -0.2191  0.0857  0.3047  1025.2061  0.172250 -365.930213 -365.922878 -365.921934 -365.961815  30.048 -1925.933680 -1939.106976 -1950.368881 -1789.771757
108002  gdb_108003              CCC12CC3C4C1N4C23       3.58501    1.468810    1.316310   1.9137   80.35 -0.2253  0.0741  0.2994  1047.2852  0.172332 -365.933070 -365.925699 -365.924754 -365.964821  29.941 -1927.726473 -1940.877179 -1952.138456 -1791.658049
108003  gdb_108004            CCC12CN3C4C(C14)C23       3.62229    1.470220    1.325280   1.7886   80.59 -0.2139  0.0794  0.2933  1043.7374  0.172192 -365.920665 -365.913305 -365.912361 -365.952370  30.039 -1919.942224 -1933.099833 -1944.361737 -1783.844935
108004  gdb_108005            CCC12OC3C4C(C14)C23       3.73021    1.494230    1.362730   1.5389   77.01 -0.2414  0.0884  0.3298  1014.3795  0.159662 -385.814986 -385.807730 -385.806786 -385.846633  29.520 -1865.898639 -1878.232956 -1888.901864 -1736.502518
108005  gdb_108006              CCC12OC3C4C1N4C23       3.80734    1.501750    1.363270   0.5939   72.92 -0.2441  0.0627  0.3068   995.5894  0.148076 -401.857638 -401.850488 -401.849544 -401.889283  28.544 -1744.058982 -1755.570634 -1765.646546 -1621.038980
108006  gdb_108007              COC12CC3C1C1C2N31       3.61840    1.565850    1.419220   1.3394   73.93 -0.2243  0.0729  0.2972   967.6917  0.148257 -401.843813 -401.836686 -401.835742 -401.875360  28.455 -1735.383670 -1746.909755 -1756.985667 -1612.302172
108007  gdb_108008            COC12CC3C4C(C14)C23       3.60265    1.559380    1.390800   0.9913   77.80 -0.2256  0.0920  0.3176   991.1022  0.159893 -385.803653 -385.796438 -385.795494 -385.835223  29.354 -1858.787080 -1871.147124 -1881.816032 -1729.342640
108008  gdb_108009              COC12CC3C4C1N4C23       3.68251    1.567130    1.391720   2.5146   73.52 -0.2241  0.0714  0.2956   972.4387  0.148400 -401.847414 -401.840307 -401.839363 -401.878972  28.364 -1737.643330 -1749.181965 -1759.257877 -1614.568734
108009  gdb_108010            COC12CN3C4C(C14)C23       3.71540    1.569320    1.403290   0.9884   73.83 -0.2166  0.0760  0.2926   968.2820  0.148329 -401.835714 -401.828619 -401.827675 -401.867232  28.431 -1730.301474 -1741.847640 -1751.923552 -1607.201779
108010  gdb_108011              OCC12CC3C1C1C2N31       3.55606    1.492110    1.365320   3.0918   74.03 -0.2245  0.0630  0.2875   985.3735  0.148679 -401.850032 -401.842843 -401.841899 -401.881695  28.717 -1739.286148 -1750.773328 -1760.849240 -1616.277441
108011  gdb_108012            OCC12CC3C4C(C13)N24       3.42755    1.579870    1.426250   2.7377   73.78 -0.2356  0.0702  0.3059   958.0243  0.149315 -401.855707 -401.848814 -401.847870 -401.886955  28.246 -1742.847262 -1754.520184 -1764.596096 -1619.578139
108012  gdb_108013            OCC12CC3C4C(C14)C23       3.58624    1.490660    1.338920   1.3659   77.90 -0.2352  0.0756  0.3109  1005.8308  0.160350 -385.809104 -385.801846 -385.800902 -385.840670  29.628 -1862.207631 -1874.540693 -1885.209601 -1732.760682
108013  gdb_108014            OCC12CC3C4C(C14)N23       3.60265    1.574890    1.427640   2.7243   73.62 -0.2329  0.0749  0.3078   952.1600  0.149471 -401.853970 -401.847145 -401.846200 -401.885062  28.172 -1741.757279 -1753.472872 -1763.548156 -1618.390264
108014  gdb_108015              OCC12CC3C4C1N4C23       3.66528    1.499390    1.340950   2.0917   73.55 -0.2257  0.0668  0.2925   986.2364  0.148935 -401.853838 -401.846700 -401.845756 -401.885381  28.612 -1741.674447 -1753.193630 -1763.269542 -1618.590440
108015  gdb_108016            OCC12CN3C4C(C14)C23       3.70043    1.500420    1.349890   2.9826   73.89 -0.2144  0.0691  0.2835   983.0845  0.148760 -401.841402 -401.834268 -401.833324 -401.872921  28.725 -1733.870745 -1745.392438 -1755.468350 -1610.771677
108016  gdb_108017              OCC12NC3C4C1N4C23       3.79704    1.517910    1.369260   1.9487   69.83 -0.2192  0.0592  0.2784   957.5287  0.137578 -417.891693 -417.884720 -417.883776 -417.923067  27.852 -1616.824629 -1627.558171 -1637.041087 -1500.011946
108017  gdb_108018            OCC12OC3C4C(C14)C23       3.82630    1.522330    1.383190   2.2409   69.73 -0.2541  0.0774  0.3315   954.0146  0.136736 -421.737140 -421.730343 -421.729399 -421.768286  27.820 -1680.716341 -1691.560951 -1701.043867 -1564.120776
108018  gdb_108019              OCC12OC3C4C1N4C23       3.90548    1.528050    1.382460   1.4357   65.73 -0.2522  0.0528  0.3050   936.1567  0.125110 -437.778842 -437.772140 -437.771196 -437.809982  26.878 -1558.280550 -1568.295593 -1577.185513 -1448.058594
108019  gdb_108020              CCC12CC3C4C1C2N34       3.86474    1.384830    1.268700   1.9343   80.36 -0.2193  0.0757  0.2950  1071.6801  0.172604 -365.960926 -365.953503 -365.952559 -365.992761  30.122 -1945.206364 -1958.324440 -1969.586344 -1809.190651
108020  gdb_108021              CCC12CC3C4C3C1C24       3.77904    1.369640    1.259060   0.0668   84.20 -0.2152  0.0892  0.3045  1096.3299  0.184164 -349.918340 -349.910811 -349.909867 -349.950191  31.111 -2067.087437 -2081.028177 -2092.883077 -1924.704390
108021  gdb_108022              CCC12CC3C4C3N1C24       3.88613    1.390090    1.274190   1.6518   80.47 -0.2193  0.0763  0.2956  1071.4132  0.172603 -365.963256 -365.955853 -365.954909 -365.995061  30.162 -1946.668460 -1959.799086 -1971.060990 -1810.633921
108022  gdb_108023              CCC12CN3C4C3C1C24       3.87029    1.379610    1.274010   1.7273   80.24 -0.2221  0.0745  0.2966  1070.8828  0.172532 -365.959027 -365.951600 -365.950655 -365.990903  30.172 -1944.014724 -1957.130290 -1968.391567 -1808.024739
108023  gdb_108024              CCC12OC3C4C3C1C24       3.90210    1.442490    1.327390   1.0820   76.66 -0.2295  0.0872  0.3167  1031.7597  0.160099 -385.839319 -385.832068 -385.831124 -385.870997  29.539 -1881.167816 -1893.505270 -1904.174178 -1751.791147
108024  gdb_108025              COC12CC3C4C1C2N34       4.00231    1.470460    1.344370   1.3253   73.37 -0.2230  0.0731  0.2961   992.9906  0.148610 -401.870118 -401.862977 -401.862033 -401.901630  28.588 -1751.890294 -1763.407594 -1773.483506 -1628.786833
108025  gdb_108026              COC12CC3C4C3C1C24       3.91280    1.455500    1.332850   1.1069   77.22 -0.2165  0.0850  0.3015  1017.0151  0.160194 -385.828860 -385.821604 -385.820660 -385.860412  29.568 -1874.604699 -1886.939016 -1897.607924 -1745.148965
108026  gdb_108027              COC12CN3C4C3C1C24       4.01343    1.464070    1.348220   1.4705   73.38 -0.2293  0.0702  0.2996   992.6173  0.148519 -401.867979 -401.860820 -401.859876 -401.899548  28.649 -1750.548052 -1762.054057 -1772.129969 -1627.480360
108027  gdb_108028              OCC12CC3C4C1C2N34       3.95390    1.404760    1.285880   3.0242   73.67 -0.2220  0.0637  0.2857  1013.5703  0.149131 -401.881001 -401.873799 -401.872854 -401.912660  28.811 -1758.719474 -1770.198496 -1780.273781 -1635.708258
108028  gdb_108029              OCC12CC3C4C3C1C24       3.86662    1.387750    1.273450   1.2776   77.44 -0.2173  0.0726  0.2898  1038.9488  0.160742 -385.838594 -385.831284 -385.830340 -385.870282  29.786 -1880.712871 -1893.013303 -1903.682211 -1751.342478
108029  gdb_108030              OCC12CC3C4C3N1C24       3.96589    1.397230    1.278540   2.1278   73.15 -0.2267  0.0688  0.2955  1017.3789  0.149349 -401.883751 -401.876638 -401.875693 -401.915297  28.775 -1760.445124 -1771.979994 -1782.055279 -1637.362999
108030  gdb_108031              OCC12CN3C4C3C1C24       3.96266    1.399030    1.288870   2.6953   73.52 -0.2235  0.0635  0.2870  1013.4113  0.149101 -401.878995 -401.871794 -401.870850 -401.910679  28.843 -1757.460691 -1768.940341 -1779.016253 -1634.465162
108031  gdb_108032              OCC12OC3C4C3C1C24       3.98222    1.454770    1.335330   1.9989   69.31 -0.2360  0.0790  0.3150   977.6201  0.136988 -421.760258 -421.753342 -421.752397 -421.791693  28.008 -1695.223094 -1705.993031 -1715.475319 -1578.808879
108032  gdb_108033               CCC12CC3C=CC1C23       3.41805    1.315290    1.227600   0.5225   86.51 -0.2142  0.0200  0.2342  1134.5583  0.184120 -349.934059 -349.926253 -349.925309 -349.966255  31.755 -2076.951251 -2090.718171 -2102.573071 -1934.784695
108033  gdb_108034               CCC12CC3C=CC1N23       4.06067    1.320680    1.173050   1.6553   82.65 -0.2081  0.0054  0.2135  1119.0071  0.172594 -365.979872 -365.972163 -365.971219 -366.012043  30.903 -1957.095149 -1970.033758 -1981.295662 -1821.290279
108034  gdb_108035               CCC12OC3C=CC1C23       3.45720    1.381760    1.321310   1.3643   79.67 -0.2193  0.0033  0.2226  1063.1697  0.159666 -385.853563 -385.845915 -385.844971 -385.885679  30.583 -1890.106054 -1902.194387 -1912.863295 -1761.004235
108035  gdb_108036               COC12CC3C=CC1C23       3.57119    1.396280    1.280650   0.8422   79.49 -0.2089  0.0165  0.2254  1056.8448  0.160082 -385.847372 -385.839788 -385.838844 -385.879388  30.280 -1886.221145 -1898.349639 -1909.018547 -1757.056575
108036  gdb_108037               COC12CN3C=NC1C23       3.71356    1.445950    1.324330   1.7121   71.06 -0.2217 -0.0092  0.2125   998.1164  0.136788 -417.933900 -417.926561 -417.925617 -417.965831  28.354 -1643.309902 -1653.813775 -1663.296691 -1526.846741
108037  gdb_108038               OCC12CC3C=CC1C23       3.49296    1.319070    1.224940   1.3668   79.24 -0.2221  0.0122  0.2343  1082.8717  0.160932 -385.854873 -385.847370 -385.846426 -385.886813  30.332 -1890.928090 -1903.107413 -1913.776321 -1761.715830
108038  gdb_108039               OCC12CC3C=CC1N23       4.12413    1.351830    1.204590   1.9587   75.07 -0.2183 -0.0016  0.2166  1048.6985  0.149616 -401.903107 -401.895830 -401.894886 -401.934822  29.225 -1772.591188 -1784.023147 -1794.099059 -1649.615112
108039  gdb_108040               OCC12CC3N=CN1C23       3.61932    1.405220    1.295360   1.5760   70.83 -0.2492 -0.0124  0.2367  1007.4822  0.137716 -417.957010 -417.949785 -417.948841 -417.989026  28.317 -1657.811635 -1668.387044 -1677.869960 -1541.401812
108040  gdb_108041               OCC12OC3C=CC1C23       3.79761    1.396150    1.216990   1.1494   72.45 -0.2259 -0.0013  0.2246  1031.5814  0.136400 -421.772012 -421.764683 -421.763739 -421.803887  29.188 -1702.598834 -1713.109610 -1722.592526 -1586.460724
108041  gdb_108042              CCC12CC3CC(C1)C23       3.49146    1.298460    1.174730   0.1933   88.62 -0.2519  0.0840  0.3358  1179.3730  0.207376 -351.125604 -351.117480 -351.116536 -351.158004  33.124 -2196.804843 -2212.149320 -2225.190212 -2041.395336
108042  gdb_108043              CCC12CC3CC(O1)C23       3.60516    1.359300    1.236250   1.5446   81.63 -0.2329  0.0761  0.3090  1114.2485  0.183295 -387.053115 -387.045226 -387.044282 -387.085369  31.707 -2014.984110 -2028.698319 -2040.553219 -1872.597925
108043  gdb_108044              CCC12CC3CN(C1)C23       3.57771    1.314850    1.188650   1.6080   84.81 -0.2021  0.0748  0.2769  1151.3802  0.195798 -367.157047 -367.149051 -367.148107 -367.189426  32.187 -2067.931437 -2082.467055 -2094.914951 -1918.886126
108044  gdb_108045              CCC12CC3OC(C1)C23       3.61671    1.308410    1.191530   1.8403   81.37 -0.2350  0.0749  0.3099  1131.3140  0.183291 -387.048833 -387.040969 -387.040025 -387.081085  31.623 -2012.297116 -2026.027013 -2037.881913 -1869.909677
108045  gdb_108046              CCC12CN3CC(O1)C23       3.70088    1.373220    1.248700   0.7953   77.94 -0.2102  0.0612  0.2714  1087.9796  0.171650 -403.082280 -403.074519 -403.073575 -403.114492  30.802 -1884.681238 -1897.586588 -1908.848493 -1748.646072
108046  gdb_108047              COC12CC3CC(C1)C23       3.60230    1.381420    1.234010   0.8975   81.72 -0.2348  0.0881  0.3229  1100.0615  0.183495 -387.042973 -387.035123 -387.034179 -387.075072  31.579 -2008.619913 -2022.358596 -2034.213496 -1866.136465
108047  gdb_108048              COC12CC3CN(C1)C23       3.69102    1.399850    1.248990   2.0463   78.05 -0.2045  0.0744  0.2788  1072.6563  0.171881 -403.073395 -403.065665 -403.064721 -403.105484  30.654 -1879.105821 -1892.030624 -1903.292528 -1742.993471
108048  gdb_108049              COC12CC3OC(C1)C23       3.73852    1.392800    1.252530   1.2823   74.51 -0.2419  0.0708  0.3127  1052.3423  0.159442 -422.965545 -422.957966 -422.957022 -422.997478  30.056 -1823.699914 -1835.830918 -1846.499826 -1694.227237
108049  gdb_108050              OCC12CC3CC(C1)C23       3.56785    1.311000    1.184820   1.4249   81.79 -0.2540  0.0705  0.3245  1122.3288  0.184008 -387.045602 -387.037697 -387.036753 -387.077875  31.794 -2010.269635 -2023.973804 -2035.828704 -1867.895373
108050  gdb_108051              OCC12CC3CC(C1)N23       3.68047    1.342570    1.210130   0.6545   77.61 -0.2213  0.0595  0.2808  1088.8628  0.172542 -403.089971 -403.082151 -403.081207 -403.122296  30.947 -1889.507410 -1902.375737 -1913.637641 -1753.543153
108051  gdb_108052              OCC12CC3CC(O1)C23       3.66421    1.379800    1.249950   2.4381   74.27 -0.2397  0.0626  0.3023  1054.7031  0.160311 -422.974243 -422.966739 -422.965795 -423.006255  30.061 -1829.157987 -1841.336054 -1852.004962 -1699.734883
108052  gdb_108053              OCC12CC3CN(C1)C23       3.65763    1.328480    1.199680   2.0403   78.01 -0.2029  0.0633  0.2663  1094.0327  0.172459 -403.076853 -403.069088 -403.068144 -403.109092  30.838 -1881.275747 -1894.178587 -1905.440491 -1745.257524
108053  gdb_108054              OCC12CC3OC(C1)C23       3.70193    1.320710    1.201640   2.9764   74.55 -0.2353  0.0654  0.3008  1074.4732  0.159918 -422.968506 -422.960866 -422.959922 -423.000622  30.280 -1825.557968 -1837.650694 -1848.319602 -1696.200125
108054  gdb_108055              OCC12CN3CC(O1)C23       3.76770    1.391690    1.261250   1.7038   70.63 -0.2162  0.0486  0.2649  1029.3909  0.148592 -439.002717 -438.995325 -438.994381 -439.034725  29.197 -1698.421507 -1709.780675 -1719.856587 -1575.373267
108055  gdb_108056              CC12CC3CC1(CO)C23       2.60450    1.529900    1.126520   1.4022   83.14 -0.2343  0.0763  0.3106  1149.7780  0.182370 -387.039366 -387.030636 -387.029692 -387.072494  33.989 -2006.356489 -2019.542963 -2031.397863 -1864.518747
108056  gdb_108057              CC12CC3CC1(CO)N23       2.66262    1.592390    1.174830   2.2311   78.57 -0.2437  0.0840  0.3277  1102.0905  0.171455 -403.096746 -403.088358 -403.087413 -403.129541  32.716 -1893.758784 -1906.270686 -1917.531962 -1758.089455
108057  gdb_108058              CC12CC3OC1(CO)C23       2.70238    1.555560    1.155490   2.2888   75.04 -0.2327  0.0758  0.3085  1100.9077  0.158414 -422.959235 -422.950851 -422.949907 -422.992058  32.416 -1819.740332 -1831.366191 -1842.035099 -1690.826138
108058  gdb_108059              CC12CN3CC1(CO)C23       2.63516    1.545080    1.130340   3.1666   79.27 -0.2161  0.0697  0.2857  1128.3661  0.170735 -403.066309 -403.057684 -403.056740 -403.099433  33.122 -1874.659292 -1887.022474 -1898.284378 -1739.196414
108059  gdb_108060              CC12OC3CC1(CO)C23       2.57504    1.588890    1.224270   1.8486   74.86 -0.2255  0.0606  0.2861  1072.5053  0.158077 -422.957533 -422.948955 -422.948011 -422.990866  32.672 -1818.672312 -1830.176434 -1840.845342 -1690.078147
108060  gdb_108061              CCC12CC3CC1(C)C23       2.56999    1.507910    1.114420   0.3332   89.91 -0.2333  0.0923  0.3256  1207.7023  0.205734 -351.119318 -351.110338 -351.109394 -351.152736  35.320 -2192.860321 -2207.667651 -2220.708543 -2038.089619
108061  gdb_108062              CCC12CC3CC1(C)N23       2.64784    1.551250    1.144890   1.5712   85.96 -0.2326  0.0920  0.3246  1169.3677  0.194410 -367.173852 -367.165015 -367.164071 -367.207174  34.394 -2078.476725 -2092.484609 -2104.932505 -1930.023156
108062  gdb_108063              CCC12CC3CC1(O)C23       2.53838    1.585180    1.228010   1.3575   82.22 -0.2263  0.0752  0.3015  1114.7030  0.182455 -387.043668 -387.035118 -387.034174 -387.076595  33.959 -2009.056032 -2022.355458 -2034.210358 -1867.092161
108063  gdb_108064              CCC12CC3OC1(C)C23       2.51875    1.566080    1.213440   1.7554   82.04 -0.2198  0.0784  0.2982  1129.3099  0.181493 -387.037458 -387.028709 -387.027765 -387.070672  33.965 -2005.159201 -2018.333753 -2030.188653 -1863.375425
108064  gdb_108065              CCC12CN3CC1(C)C23       2.60019    1.522490    1.118140   1.9885   85.98 -0.2147  0.0787  0.2933  1186.2195  0.194145 -367.146702 -367.137838 -367.136893 -367.180073  34.442 -2061.439856 -2075.430797 -2087.878065 -1913.017035
108065  gdb_108066              CCC12CN3CC1(O)C23       2.58981    1.587740    1.229490   1.2404   78.36 -0.2180  0.0645  0.2824  1094.4900  0.170836 -403.070225 -403.061788 -403.060844 -403.103148  33.066 -1877.116617 -1889.597771 -1900.859675 -1741.527610
108066  gdb_108067              CCC12OC3CC1(C)C23       2.65709    1.541460    1.148550   1.6881   82.50 -0.2204  0.0862  0.3066  1156.7672  0.181428 -387.038196 -387.029410 -387.028466 -387.071469  34.007 -2005.622303 -2018.773637 -2030.628537 -1863.875550
108067  gdb_108068              CCC12OC3CC1(O)C23       2.52331    1.657080    1.273630   2.4537   74.84 -0.2212  0.0664  0.2876  1061.9395  0.158150 -422.960468 -422.952131 -422.951187 -422.993223  32.619 -1820.514051 -1832.169403 -1842.838311 -1691.557186
108068  gdb_108069              COC12CC3CC1(C)C23       2.60252    1.644020    1.191360   1.0992   82.99 -0.2241  0.0965  0.3206  1119.1371  0.181881 -387.034005 -387.025302 -387.024358 -387.067050  33.723 -2002.992413 -2016.195830 -2028.050730 -1861.102588
108069  gdb_108070              COC12CC3CC1(O)C23       2.61543    1.705900    1.293080   1.5013   74.94 -0.2150  0.0734  0.2883  1035.1318  0.158582 -422.954732 -422.946489 -422.945545 -422.987248  32.334 -1816.914659 -1828.628997 -1839.297905 -1687.807820
108070  gdb_108071              COC12CC3OC1(C)C23       2.58787    1.688310    1.274330   1.0334   75.08 -0.2110  0.0790  0.2901  1051.2145  0.157644 -422.949504 -422.941042 -422.940098 -422.982326  32.384 -1813.634042 -1825.210955 -1835.879863 -1684.719220
108071  gdb_108072              COC12CN3CC1(C)C23       2.63002    1.661030    1.195850   1.2978   79.19 -0.2174  0.0778  0.2952  1097.7865  0.170245 -403.060572 -403.051967 -403.051022 -403.093636  32.858 -1871.059273 -1883.435006 -1894.696282 -1735.558745
108072  gdb_108073              COC12CN3CC1(O)C23       2.68337    1.711230    1.292620   1.4471   71.71 -0.2152  0.0611  0.2762  1015.9966  0.146762 -438.981009 -438.972799 -438.971855 -439.013517  31.613 -1684.799542 -1695.645407 -1705.721319 -1562.065056
108073  gdb_108074              OCC12CC3CC1(O)C23       2.66577    1.614950    1.252460   3.0824   74.75 -0.2362  0.0643  0.3005  1048.8362  0.159493 -422.965909 -422.957772 -422.956828 -422.998424  32.322 -1823.928327 -1835.709181 -1846.378089 -1694.820860
108074  gdb_108075              OCC12CN3CC1(O)C23       2.72877    1.613580    1.252610   2.4182   70.94 -0.2245  0.0540  0.2785  1029.0786  0.147817 -438.991755 -438.983722 -438.982778 -439.024271  31.466 -1691.542753 -1702.499688 -1712.575600 -1568.813288
108075  gdb_108076              OCC12OC3CC1(O)C23       2.70275    1.702540    1.310100   0.9403   67.04 -0.2260  0.0509  0.2769   987.0831  0.135449 -458.882355 -458.874610 -458.873666 -458.914492  30.611 -1635.164207 -1645.413312 -1654.896228 -1518.934480
108076  gdb_108077                CC12C3CC1CC23CO       2.50405    1.418010    1.186570   1.6317   82.71 -0.2351  0.0726  0.3077  1158.9570  0.182581 -387.041274 -387.032449 -387.031505 -387.074724  33.907 -2007.553776 -2020.680636 -2032.535536 -1865.918092
108077  gdb_108078                CC12C3CC1OC23CO       2.60988    1.466260    1.209840   2.2466   75.24 -0.2312  0.0683  0.2995  1109.5520  0.158510 -422.959157 -422.950610 -422.949666 -422.992505  32.418 -1819.691386 -1831.214962 -1841.883870 -1691.106635
108078  gdb_108079              CC12C3CN1C2(CO)C3       2.55483    1.480600    1.253980   2.5889   78.85 -0.2376  0.0869  0.3245  1107.1123  0.171316 -403.086304 -403.077831 -403.076887 -403.119362  32.734 -1887.206335 -1899.664898 -1910.926802 -1751.702041
108079  gdb_108080                CC12C3CN1CC23CO       2.64591    1.419400    1.198270   2.4986   79.43 -0.2178  0.0680  0.2858  1131.7067  0.170844 -403.069844 -403.061153 -403.060209 -403.103154  33.067 -1876.877536 -1889.199303 -1900.461207 -1741.531375
108080  gdb_108081                CC12C3OC1CC23CO       2.53390    1.435920    1.185870   2.3580   75.05 -0.2262  0.0631  0.2893  1122.5663  0.158301 -422.953811 -422.945170 -422.944226 -422.987245  32.569 -1816.336723 -1827.801313 -1838.470221 -1687.805937
108081  gdb_108082                CCC12CC3CC1C23C       2.48717    1.417350    1.181070   0.4754   90.03 -0.2279  0.0910  0.3189  1211.0765  0.205904 -351.121268 -351.112227 -351.111283 -351.154771  35.211 -2194.083963 -2208.853015 -2221.893907 -2039.366599
108082  gdb_108083                CCC12CC3CC1C23O       2.52759    1.433210    1.197520   1.1376   82.47 -0.2287  0.0736  0.3023  1160.0751  0.182500 -387.040683 -387.032050 -387.031106 -387.073773  33.928 -2007.182918 -2020.430260 -2032.285160 -1865.321331
108083  gdb_108084                CCC12CC3CN1C23C       2.56289    1.453340    1.219950   1.5631   86.30 -0.2262  0.0901  0.3163  1171.2435  0.194214 -367.164625 -367.155724 -367.154780 -367.198016  34.424 -2072.686700 -2086.654423 -2099.102319 -1924.276429
108084  gdb_108085                CCC12CC3OC1C23C       2.52094    1.433370    1.178750   2.0069   82.33 -0.2201  0.0791  0.2992  1175.1864  0.181672 -387.034378 -387.025529 -387.024585 -387.067822  33.868 -2003.226474 -2016.338274 -2028.193174 -1861.587025
108085  gdb_108086                CCC12CC3OC1C23O       2.55788    1.453070    1.196470   0.9742   74.88 -0.2230  0.0665  0.2895  1122.7056  0.158315 -422.954357 -422.945957 -422.945012 -422.987333  32.513 -1816.679343 -1828.295162 -1838.963443 -1687.861158
108086  gdb_108087                CCC12CN3CC1C23C       2.61647    1.406350    1.186570   1.7714   86.11 -0.2157  0.0853  0.3009  1187.8890  0.194299 -367.150879 -367.141968 -367.141024 -367.184299  34.382 -2064.060961 -2078.022409 -2090.470305 -1915.668888
108087  gdb_108088                CCC12OC3CC1C23C       2.57780    1.463900    1.205820   1.7448   82.63 -0.2209  0.0891  0.3100  1161.0831  0.181710 -387.039320 -387.030484 -387.029540 -387.072756  33.872 -2006.327623 -2019.447581 -2031.302481 -1864.683154
108088  gdb_108089                CCC12OC3CC1C23O       2.61184    1.480470    1.220320   2.3481   75.32 -0.2281  0.0668  0.2949  1110.5410  0.158248 -422.958654 -422.950220 -422.949275 -422.991696  32.591 -1819.375749 -1830.970233 -1841.638514 -1690.598980
108089  gdb_108090                COC12CC3CC1C23C       2.51238    1.522040    1.258870   0.6406   83.19 -0.2296  0.1017  0.3313  1128.4735  0.181981 -387.034120 -387.025319 -387.024374 -387.067403  33.665 -2003.064576 -2016.206497 -2028.060770 -1861.324098
108090  gdb_108091                COC12CC3CC1C23O       2.57190    1.528600    1.271910   1.8907   75.69 -0.2238  0.0719  0.2957  1081.0520  0.158486 -422.950900 -422.942513 -422.941569 -422.983684  32.428 -1814.510044 -1826.134021 -1836.802929 -1685.571378
108091  gdb_108092                COC12CC3NC1C23O       2.56449    1.554380    1.275390   1.5717   71.97 -0.2084  0.0665  0.2749  1058.7672  0.147197 -438.982242 -438.973991 -438.973047 -439.014959  31.696 -1685.573260 -1696.393398 -1706.469310 -1562.969924
108092  gdb_108093                COC12CC3OC1C23C       2.54274    1.539720    1.256100   1.0976   75.46 -0.2131  0.0798  0.2929  1093.1374  0.157745 -422.946248 -422.937638 -422.936694 -422.979494  32.321 -1811.590873 -1823.074915 -1833.743823 -1682.942115
108093  gdb_108094                COC12CC3OC1C23O       2.60226    1.549390    1.270510   0.3728   68.08 -0.2153  0.0638  0.2791  1044.4512  0.134283 -458.863760 -458.855598 -458.854654 -458.896470  31.020 -1623.495677 -1633.483111 -1642.966027 -1507.625513
108094  gdb_108095                COC12CN3CC1C23C       2.63638    1.510690    1.266010   1.8300   79.49 -0.2138  0.0880  0.3018  1105.2449  0.170275 -403.063063 -403.054359 -403.053414 -403.096340  32.873 -1872.622398 -1884.936007 -1896.197284 -1737.255529
108095  gdb_108096                OCC12CC3CC1C23O       2.70231    1.528770    1.322550   2.1501   74.96 -0.2385  0.0594  0.2979  1044.7603  0.159973 -422.962990 -422.954984 -422.954040 -422.995161  31.977 -1822.096628 -1833.959686 -1844.628594 -1692.773298
108096  gdb_108097                OCC12CC3NC1C23O       2.54887    1.461610    1.206460   3.2968   71.54 -0.2159  0.0625  0.2784  1083.4415  0.147924 -438.992609 -438.984399 -438.983455 -439.025366  31.833 -1692.078646 -1702.924512 -1713.000424 -1569.500410
108097  gdb_108098                OCC12CC3OC1C23O       2.71638    1.546200    1.327830   1.8460   67.41 -0.2303  0.0525  0.2828  1007.0871  0.135644 -458.876125 -458.868295 -458.867351 -458.908297  30.652 -1631.254826 -1641.450592 -1650.933508 -1515.047062
108098  gdb_108099                OCC12OC3CC1C23O       2.63651    1.483080    1.226130   2.7054   68.00 -0.2379  0.0622  0.3001  1059.1401  0.135002 -458.878386 -458.870233 -458.869289 -458.911337  31.157 -1632.673624 -1642.666705 -1652.149621 -1516.954689
108099  gdb_108100                CCC12CC3CC1C2C3       3.26000    1.315120    1.276480   0.0456   87.99 -0.2493  0.0905  0.3399  1150.8260  0.209146 -351.181018 -351.173195 -351.172251 -351.213164  32.352 -2231.577626 -2247.110984 -2260.151876 -2076.008732
108100  gdb_108101                CCC12CC3CC1C2O3       3.39958    1.334270    1.286290   1.4946   80.50 -0.2255  0.0928  0.3183  1108.0764  0.184936 -387.098202 -387.090584 -387.089640 -387.130256  30.996 -2043.276608 -2057.160872 -2069.015772 -1900.764922
108101  gdb_108102                CCC12CC3CC1N2C3       3.35016    1.356850    1.317860   1.5419   84.32 -0.2311  0.0887  0.3198  1110.8973  0.197405 -367.223599 -367.215886 -367.214941 -367.255744  31.523 -2109.693416 -2124.406619 -2136.853888 -1960.501268
108102  gdb_108103                CCC12CC3OC1C2O3       3.55911    1.336140    1.298750   2.0130   72.70 -0.2357  0.0893  0.3250  1067.1525  0.160897 -423.018855 -423.011490 -423.010546 -423.050791  29.422 -1857.152419 -1869.417709 -1880.086617 -1727.681624
108103  gdb_108104                CCC12OC3CC1C2C3       3.32278    1.394020    1.347250   1.2381   80.73 -0.2266  0.0920  0.3185  1083.7079  0.184933 -387.103020 -387.095417 -387.094472 -387.135008  31.008 -2046.299946 -2060.193623 -2072.047896 -1903.746844
108104  gdb_108105                CCC12OC3CC1C2O3       3.48053    1.411650    1.356540   1.6843   73.18 -0.2353  0.0931  0.3284  1042.9248  0.160853 -423.024015 -423.016643 -423.015699 -423.055941  29.461 -1860.390365 -1872.651263 -1883.320171 -1730.913295
108105  gdb_108106                COC12CC3CC1C2C3       3.36146    1.386830    1.356260   1.1057   80.92 -0.2331  0.0899  0.3230  1071.3781  0.185043 -387.092150 -387.084576 -387.083631 -387.124034  30.885 -2039.478924 -2053.390798 -2065.245071 -1896.860561
108106  gdb_108107                COC12CC3CC1C2O3       3.50601    1.406360    1.367090   0.7758   73.44 -0.2181  0.0918  0.3099  1029.4333  0.160941 -423.007805 -423.000457 -422.999513 -423.039583  29.470 -1850.218444 -1862.494403 -1873.163311 -1720.648503
108107  gdb_108108                COC12CC3OC1C2O3       3.67323    1.409910    1.380950   1.9715   65.72 -0.2296  0.0808  0.3104   989.0258  0.136752 -458.926707 -458.919575 -458.918631 -458.958433  27.968 -1662.995486 -1673.629254 -1683.112170 -1546.507853
108108  gdb_108109                OCC12CC3CC1C2C3       3.32442    1.331270    1.292130   1.2500   81.30 -0.2519  0.0776  0.3295  1093.0210  0.185761 -387.101595 -387.094001 -387.093057 -387.133573  31.017 -2045.405746 -2059.305070 -2071.159970 -1902.846369
108109  gdb_108110                OCC12CC3CC1C2O3       3.51806    1.364990    1.314780   2.4838   73.73 -0.2248  0.0711  0.2959  1041.4238  0.161468 -423.019003 -423.011612 -423.010668 -423.050816  29.697 -1857.245290 -1869.494266 -1880.163174 -1727.697312
108110  gdb_108111                OCC12CC3CC1N2C3       3.40506    1.379660    1.346740   2.2293   76.90 -0.2407  0.0843  0.3250  1047.4977  0.174522 -403.146330 -403.139027 -403.138083 -403.178128  29.836 -1924.873190 -1938.065939 -1949.327843 -1788.578235
108111  gdb_108112                OCC12CC3OC1C2O3       3.63664    1.331240    1.298650   1.6638   65.65 -0.2414  0.0658  0.3071  1017.1151  0.137478 -458.938844 -458.931670 -458.930726 -458.970783  28.128 -1670.611563 -1681.218975 -1690.701891 -1554.257589
108112  gdb_108113                OCC12OC3CC1C2C3       3.37850    1.405250    1.358400   2.2018   73.40 -0.2379  0.0848  0.3227  1028.7840  0.161820 -423.024408 -423.017141 -423.016197 -423.056147  29.484 -1860.636976 -1872.963763 -1883.632671 -1731.042562
108113  gdb_108114                OCC12OC3CC1C2O3       3.54504    1.423850    1.369130   2.2645   65.86 -0.2449  0.0827  0.3277   987.4056  0.137730 -458.944693 -458.937664 -458.936720 -458.976355  27.928 -1674.281863 -1684.980264 -1694.463180 -1557.754069
108114  gdb_108115                CCC12CC3CC1CC23       2.86779    1.469250    1.328980   0.1655   88.60 -0.2592  0.0888  0.3481  1114.7956  0.208383 -351.133940 -351.126124 -351.125180 -351.166034  32.429 -2202.035758 -2217.573508 -2230.614400 -2046.434233
108115  gdb_108116                CCC12CC3CC1OC23       2.95797    1.475030    1.331900   1.6179   80.96 -0.2365  0.0808  0.3172  1079.9982  0.184206 -387.057015 -387.049369 -387.048425 -387.089065  31.091 -2017.431395 -2031.298089 -2043.152989 -1874.917198
108116  gdb_108117                CCC12CC3OC1CC23       2.97477    1.482890    1.340540   1.7090   81.38 -0.2360  0.0855  0.3215  1073.5686  0.184058 -387.054797 -387.047149 -387.046205 -387.086847  31.175 -2016.039580 -2029.905019 -2041.759919 -1873.525383
108117  gdb_108118                CCC12NC3CC1OC23       2.99858    1.504580    1.361160   1.2228   77.47 -0.2268  0.0710  0.2978  1049.3579  0.172763 -403.095198 -403.087656 -403.086712 -403.127185  30.438 -1892.787400 -1905.830174 -1917.092078 -1756.611044
108118  gdb_108119                CCC12OC3CC1CC23       2.95305    1.519900    1.379630   1.4003   81.10 -0.2349  0.0867  0.3216  1060.8678  0.184350 -387.060998 -387.053395 -387.052451 -387.092944  31.072 -2019.930763 -2033.824440 -2045.679340 -1877.351306
108119  gdb_108120                CCC12OC3CC1NC23       3.00179    1.525510    1.384630   1.2420   77.69 -0.2300  0.0771  0.3071  1041.0549  0.172950 -403.103123 -403.095638 -403.094694 -403.135023  30.325 -1897.760408 -1910.838951 -1922.100855 -1761.529460
108120  gdb_108121                CCC12OC3CC1OC23       3.04764    1.520220    1.380630   0.3413   73.76 -0.2405  0.0706  0.3111  1027.2265  0.159995 -422.981844 -422.974409 -422.973464 -423.013772  29.750 -1833.927683 -1846.149048 -1856.817329 -1704.451868
108121  gdb_108122                COC12CC3CC1CC23       2.94738    1.572530    1.401890   1.0206   81.74 -0.2388  0.0952  0.3340  1038.6424  0.184460 -387.050128 -387.042526 -387.041582 -387.082052  30.918 -2013.109740 -2027.004045 -2038.858945 -1870.516478
108122  gdb_108123                COC12CC3CC1OC23       3.04896    1.573300    1.401120   2.4251   74.16 -0.2393  0.0806  0.3199  1005.8796  0.160260 -422.970270 -422.962856 -422.961912 -423.002164  29.552 -1826.664894 -1838.899437 -1849.568345 -1697.167744
108123  gdb_108124                COC12CC3OC1CC23       3.05631    1.588170    1.414900   1.0996   74.57 -0.2288  0.0850  0.3138   997.6157  0.160131 -422.969723 -422.962296 -422.961352 -423.001584  29.654 -1826.321646 -1838.548032 -1849.216940 -1696.803789
108124  gdb_108125                COC12CN3CC1CC23       3.03740    1.578510    1.409350   1.9725   78.05 -0.2192  0.0871  0.3063  1016.1249  0.172779 -403.076743 -403.069233 -403.068289 -403.108683  30.120 -1881.206721 -1894.269576 -1905.531480 -1745.000873
108125  gdb_108126                OCC12CC3CC1CC23       2.90996    1.491070    1.350070   1.3400   81.85 -0.2600  0.0730  0.3331  1058.0196  0.184923 -387.053757 -387.046137 -387.045193 -387.085770  31.136 -2015.386971 -2029.269980 -2041.124880 -1872.849556
108126  gdb_108127                OCC12CC3CC1CN23       3.20106    1.557090    1.376480   2.5637   77.53 -0.2379  0.0826  0.3205  1008.4998  0.174023 -403.094232 -403.087071 -403.086127 -403.125652  29.775 -1892.181226 -1905.463081 -1916.724985 -1755.649073
108127  gdb_108128                OCC12CC3CC1OC23       2.99979    1.500800    1.355920   1.6250   74.20 -0.2386  0.0679  0.3065  1021.7376  0.160807 -422.976883 -422.969445 -422.968500 -423.008849  29.772 -1830.814611 -1843.034094 -1853.702374 -1701.362642
108128  gdb_108129                OCC12CC3OC1CC23       3.00797    1.496000    1.351660   1.9502   74.19 -0.2411  0.0644  0.3055  1019.8539  0.160764 -422.974994 -422.967601 -422.966656 -423.006885  29.822 -1829.629246 -1841.876967 -1852.545247 -1700.130214
108129  gdb_108130                OCC12CN3CC1CC23       3.00830    1.495000    1.354860   2.5009   77.95 -0.2187  0.0668  0.2855  1035.4731  0.173312 -403.080422 -403.072914 -403.071970 -403.112415  30.311 -1883.515327 -1896.579437 -1907.841341 -1747.342736
108130  gdb_108131                OCC12NC3CC1OC23       3.03528    1.532060    1.384230   2.1781   70.30 -0.2385  0.0588  0.2972   989.9843  0.149711 -439.015764 -439.008589 -439.007645 -439.047496  28.845 -1706.608617 -1718.103954 -1728.179866 -1583.387185
108131  gdb_108132                OCC12OC3CC1CC23       2.99659    1.540720    1.394990   1.9688   73.79 -0.2448  0.0692  0.3140  1005.5043  0.161198 -422.981537 -422.974248 -422.973304 -423.013361  29.546 -1833.735038 -1846.048019 -1856.716927 -1704.193962
108132  gdb_108133                OCC12OC3CC1NC23       3.04531    1.545810    1.399000   2.3789   70.42 -0.2360  0.0623  0.2983   986.1565  0.149768 -439.023367 -439.016190 -439.015245 -439.055144  28.830 -1711.379568 -1722.873650 -1732.948935 -1588.186373
108133  gdb_108134                OCC12OC3CC1OC23       3.09103    1.539310    1.395020   1.3976   66.54 -0.2456  0.0554  0.3011   972.5189  0.136806 -458.901721 -458.894598 -458.893653 -458.933515  28.250 -1647.316547 -1657.955962 -1667.438250 -1530.871584
108134  gdb_108135                CCC12CC3CCC1C23       3.30441    1.251870    1.168580   0.1936   88.58 -0.2425  0.0887  0.3313  1206.7069  0.208106 -351.150183 -351.141969 -351.141025 -351.182822  33.162 -2212.228386 -2227.516388 -2240.557280 -2056.968854
108135  gdb_108136                CCC12CC3COC1C23       3.43606    1.271610    1.195730   1.5733   81.62 -0.2212  0.0879  0.3091  1156.1482  0.183955 -387.067366 -387.059387 -387.058443 -387.099897  31.638 -2023.926741 -2037.584474 -2049.439374 -1881.714376
108136  gdb_108137                CCC12CC3OCC1C23       3.46993    1.252890    1.180280   1.7601   81.31 -0.2350  0.0848  0.3198  1159.7530  0.184044 -387.069973 -387.062009 -387.061064 -387.102459  31.636 -2025.562656 -2039.229802 -2051.084075 -1883.322054
108137  gdb_108138                CCC12OC3CCC1C23       3.36744    1.311070    1.250410   1.4801   81.36 -0.2187  0.0836  0.3023  1135.1178  0.183833 -387.071833 -387.063802 -387.062858 -387.104409  31.818 -2026.729823 -2040.354926 -2052.209826 -1884.545696
108138  gdb_108139                CCC12OC3COC1C23       3.48285    1.331440    1.275390   1.9363   74.59 -0.2129  0.0760  0.2889  1087.8976  0.159592 -422.983982 -422.976215 -422.975271 -423.016378  30.263 -1835.269297 -1847.282330 -1857.951238 -1706.087157
108139  gdb_108140                COC12CC3CCC1C23       3.43332    1.328750    1.217940   0.9647   81.51 -0.2351  0.0918  0.3270  1126.7203  0.184100 -387.063916 -387.055931 -387.054987 -387.096350  31.658 -2021.761834 -2035.415803 -2047.270703 -1879.488601
108140  gdb_108141                COC12CC3COC1C23       3.57067    1.351890    1.245430   0.8956   74.52 -0.2171  0.0935  0.3106  1077.0005  0.159932 -422.980618 -422.972865 -422.971921 -423.012954  30.140 -1833.158357 -1845.180174 -1855.849082 -1703.938566
108141  gdb_108142                COC12CC3OCC1C23       3.61706    1.328770    1.231280   1.4058   74.37 -0.2389  0.0905  0.3294  1080.1994  0.159973 -422.983207 -422.975461 -422.974516 -423.015521  30.151 -1834.782978 -1846.809188 -1857.477468 -1705.549382
108142  gdb_108143                COC12CN3CCC1C23       3.56441    1.345310    1.231770   2.0360   77.98 -0.2147  0.0876  0.3023  1098.4204  0.172434 -403.094109 -403.086285 -403.085341 -403.126437  30.744 -1892.104042 -1904.969859 -1916.231763 -1756.141667
108143  gdb_108144                OCC12CC3CCC1C23       3.37851    1.249560    1.159050   1.5816   81.34 -0.2465  0.0685  0.3150  1158.3739  0.184767 -387.070377 -387.062359 -387.061414 -387.102994  31.866 -2025.816170 -2039.449431 -2051.303703 -1883.657771
108144  gdb_108145                OCC12CC3CCC1N23       3.87488    1.290740    1.160620   2.2309   77.38 -0.2356  0.0817  0.3172  1116.9177  0.173653 -403.121320 -403.113637 -403.112693 -403.153496  30.633 -1909.179190 -1922.133486 -1933.395390 -1773.121433
108145  gdb_108146                OCC12CC3CCN1C23       3.41581    1.334560    1.214330   2.1431   77.64 -0.2393  0.0777  0.3170  1101.3194  0.173281 -403.112271 -403.104532 -403.103588 -403.144734  30.733 -1903.500861 -1916.420016 -1927.681920 -1767.623200
108146  gdb_108147                OCC12CC3COC1C23       3.51285    1.272770    1.193310   1.8923   74.40 -0.2295  0.0740  0.3035  1103.8253  0.160745 -422.988248 -422.980576 -422.979632 -423.020504  30.223 -1837.946251 -1850.018896 -1860.687804 -1708.676259
108147  gdb_108148                OCC12CC3OCC1C23       3.55480    1.249210    1.170840   1.1105   74.16 -0.2408  0.0617  0.3024  1111.4240  0.160701 -422.989833 -422.982081 -422.981137 -423.022247  30.330 -1838.940852 -1850.963297 -1861.632205 -1709.770007
108148  gdb_108149                OCC12CN3CCC1C23       3.89592    1.263880    1.130840   2.6497   78.26 -0.2144  0.0718  0.2862  1135.4316  0.173026 -403.100959 -403.093109 -403.092165 -403.133310  30.963 -1896.402479 -1909.251981 -1920.513885 -1760.454537
108149  gdb_108150                OCC12OC3CCC1C23       3.44265    1.312100    1.253650   2.1488   74.05 -0.2287  0.0659  0.2945  1083.4976  0.160654 -422.991960 -422.984235 -422.983291 -423.024435  30.328 -1840.275564 -1852.314952 -1862.983860 -1711.142997
108150  gdb_108151                OCC12OC3COC1C23       3.76267    1.351910    1.189410   1.0704   67.09 -0.2180  0.0605  0.2785  1051.3393  0.136353 -458.901868 -458.894411 -458.893467 -458.934095  28.853 -1647.408790 -1657.838617 -1667.321533 -1531.235539
108151  gdb_108152               CCC12CC=C3CC1C23       3.24276    1.404040    1.204500   1.0476   88.84 -0.2051 -0.0277  0.1775  1125.7408  0.182640 -349.859159 -349.851133 -349.850188 -349.891433  32.437 -2029.950827 -2043.579695 -2055.433967 -1887.833216
108152  gdb_108153               CCC12CC=C3CN1C23       3.23117    1.459790    1.251710   0.8875   85.71 -0.2068 -0.0344  0.1724  1084.5316  0.170825 -365.895759 -365.887760 -365.886816 -365.928091  31.823 -1904.313485 -1917.070115 -1928.332019 -1768.609644
108153  gdb_108154               CCC12CN=C3OC1C23       3.31327    1.427120    1.223030   3.9736   76.00 -0.2165 -0.0541  0.1624  1064.4308  0.145717 -401.811858 -401.803921 -401.802977 -401.844273  30.960 -1715.331620 -1726.349423 -1736.425335 -1592.794800
108154  gdb_108155               CNC12CN=C3NC1C23       3.37042    1.464560    1.236780   3.2215   78.04 -0.1988 -0.0343  0.1645  1045.5902  0.147852 -397.986130 -397.978211 -397.977266 -398.018385  30.915 -1663.813758 -1674.842229 -1684.917513 -1540.816347
108155  gdb_108156               CNC12CN=C3OC1C23       3.40082    1.460060    1.232090   4.3394   74.00 -0.2135 -0.0442  0.1693  1032.9966  0.134156 -417.850564 -417.842558 -417.841614 -417.882986  30.823 -1591.015812 -1601.101136 -1610.584052 -1474.860758
108156  gdb_108157               COC12CC=C3CC1C23       3.33497    1.505470    1.263110   1.5224   82.20 -0.2118 -0.0292  0.1826  1047.6956  0.158703 -385.774234 -385.766445 -385.765501 -385.806333  30.886 -1840.326392 -1852.326247 -1862.995155 -1711.213905
108157  gdb_108158               COC12CN=C3NC1C23       3.41650    1.518570    1.277850   2.9158   73.86 -0.2289 -0.0511  0.1778  1005.8197  0.134768 -417.847925 -417.840239 -417.839295 -417.880054  29.803 -1589.359815 -1599.645943 -1609.128859 -1473.020902
108158  gdb_108159               COC12CN=C3OC1C23       3.43394    1.519810    1.273670   3.2745   69.57 -0.2232 -0.0537  0.1696   991.1794  0.121745 -437.726164 -437.718431 -437.717487 -437.758405  29.491 -1525.224630 -1534.592712 -1543.482632 -1415.693562
108159  gdb_108160               OCC12CC=C3CC1C23       3.30404    1.413490    1.209800   1.3300   81.64 -0.2103 -0.0336  0.1768  1071.0127  0.159467 -385.780731 -385.773027 -385.772083 -385.812732  30.991 -1844.403318 -1856.456511 -1867.125419 -1715.229336
108160  gdb_108161               OCC12CC=C3CN1C23       3.25967    1.489800    1.271970   1.0026   78.33 -0.2134 -0.0413  0.1722  1024.1684  0.147899 -401.817784 -401.810183 -401.809239 -401.849867  30.145 -1719.050238 -1730.278884 -1740.354796 -1596.305085
108161  gdb_108162               OCC12CN=C3CC1N23       3.63152    1.492370    1.239230   2.4874   72.60 -0.2398 -0.0481  0.1918  1007.6963  0.136855 -417.896845 -417.889556 -417.888612 -417.928551  28.801 -1620.057556 -1630.592804 -1640.075720 -1503.453206
108162  gdb_108163               OCC12CN=C3OC1C23       3.39026    1.434880    1.224410   3.2891   69.15 -0.2232 -0.0603  0.1629  1011.3150  0.122499 -437.732308 -437.724724 -437.723780 -437.764304  29.517 -1529.080046 -1538.541626 -1547.431546 -1419.395238
108163  gdb_108164                 CC1C2C=CCC12CO       2.45804    1.399710    1.192130   1.2619   83.57 -0.2230  0.0232  0.2463  1160.3868  0.182748 -387.085425 -387.076508 -387.075563 -387.118735  34.475 -2035.258926 -2048.328055 -2060.182328 -1893.535390
108164  gdb_108165                 CC1C2N=COC12CO       2.66888    1.495380    1.234600   1.8819   70.96 -0.2437  0.0104  0.2542  1073.4640  0.147723 -439.077463 -439.068933 -439.067989 -439.110727  31.682 -1745.325295 -1755.970357 -1766.046269 -1623.065206
108165  gdb_108166                 CC1N2C=NCC12CO       2.61137    1.516090    1.240890   2.5655   74.80 -0.2404 -0.0009  0.2395  1081.5114  0.160058 -419.188711 -419.180212 -419.179268 -419.221704  32.310 -1802.863477 -1814.416546 -1825.085454 -1673.695770
108166  gdb_108167                 CCC12CC=CC1C2C       2.42759    1.382070    1.179850   0.2021   90.23 -0.2210  0.0240  0.2450  1216.0250  0.206053 -351.164708 -351.155551 -351.154607 -351.198179  35.848 -2221.342954 -2236.039215 -2249.080107 -2066.605510
108167  gdb_108168                 CCC12CC=CC1C2O       2.56983    1.377340    1.203630   1.5046   82.85 -0.2223  0.0114  0.2336  1162.5503  0.182619 -387.089274 -387.080493 -387.079549 -387.122313  34.456 -2037.674208 -2050.828679 -2062.683579 -1895.780618
108168  gdb_108169                 CCC12OC=NC1C2C       2.57087    1.456710    1.239570   1.7917   78.29 -0.2366  0.0185  0.2551  1128.4075  0.170957 -403.156754 -403.147897 -403.146953 -403.190335  33.134 -1931.414344 -1943.631944 -1954.893848 -1796.238237
108169  gdb_108170                 CCC12OC=NC1C2O       2.74514    1.454160    1.267680   1.2519   71.24 -0.2396  0.0136  0.2531  1075.1331  0.147185 -439.078302 -439.069634 -439.068690 -439.111797  31.931 -1745.851775 -1756.410241 -1766.486153 -1623.736641
108170  gdb_108171                 CN1C2C=CCC12CO       2.64771    1.416870    1.229270   1.7475   79.49 -0.2258  0.0054  0.2313  1114.2269  0.171064 -403.121482 -403.112760 -403.111816 -403.154885  33.485 -1909.280846 -1921.583160 -1932.845064 -1773.993043
108171  gdb_108172                 COC12CC=CC1C2C       2.46574    1.478310    1.232020   1.1367   83.36 -0.2252  0.0199  0.2451  1141.2348  0.181854 -387.078161 -387.069183 -387.068239 -387.111452  34.435 -2030.700700 -2043.731552 -2055.586452 -1888.965242
108172  gdb_108173                 COC12CC=CC1C2O       2.60996    1.472510    1.255770   1.0759   75.99 -0.2216  0.0073  0.2289  1088.5987  0.158387 -423.001786 -422.993165 -422.992221 -423.034770  33.049 -1846.441467 -1857.918607 -1868.587515 -1717.628302
108173  gdb_108174                 OCC12CC=CC1C2O       2.59185    1.388000    1.206850   1.6736   75.66 -0.2290  0.0060  0.2350  1109.5992  0.159439 -423.011416 -423.002946 -423.002001 -423.044259  32.985 -1852.484379 -1864.056273 -1874.724553 -1723.582735
108174  gdb_108175                 OCC12NC=NC1C2O       2.66013    1.444030    1.251280   2.6498   68.10 -0.2207  0.0167  0.2374  1049.7849  0.136723 -455.119896 -455.111655 -455.110711 -455.152718  31.445 -1623.348213 -1633.285445 -1642.768361 -1507.188139
108175  gdb_108176                 OCC12OC=NC1C2O       2.78768    1.459270    1.268970   0.9016   64.10 -0.2459  0.0078  0.2537  1024.9656  0.123971 -474.997947 -474.989618 -474.988673 -475.031191  30.459 -1559.095056 -1568.088515 -1576.977808 -1449.937356
108176  gdb_108177               CCC12CC(CO1)C=C2       3.16160    1.419100    1.319270   1.2872   82.27 -0.2349  0.0122  0.2470  1089.5382  0.184117 -387.097629 -387.089715 -387.088771 -387.129759  32.149 -2042.917045 -2056.615567 -2068.470467 -1900.453050
108177  gdb_108178               CCC12CCC(C1)C=C2       3.07287    1.345770    1.249280   0.2041   89.05 -0.2314  0.0248  0.2562  1156.9919  0.208464 -351.175238 -351.167122 -351.166178 -351.207453  33.507 -2227.950624 -2243.300122 -2256.341014 -2072.425029
108178  gdb_108179               CCC12CCC(O1)C=C2       3.08272    1.467210    1.310370   1.4358   81.74 -0.2424  0.0142  0.2566  1086.8692  0.184150 -387.101739 -387.093781 -387.092837 -387.133916  32.201 -2045.496107 -2059.167018 -2071.021918 -1903.061605
108179  gdb_108180               CCC12COC(C1)C=C2       3.17004    1.369600    1.274710   1.6396   81.73 -0.2356  0.0107  0.2463  1107.0446  0.184232 -387.092984 -387.085069 -387.084125 -387.125168  32.083 -2040.002266 -2053.700160 -2065.555060 -1897.572156
108180  gdb_108181               CCC12COC(O1)C=C2       3.22489    1.477700    1.326550   1.7937   74.31 -0.2440  0.0008  0.2449  1041.3370  0.160008 -423.022633 -423.014915 -423.013971 -423.054705  30.682 -1859.523148 -1871.566928 -1882.235836 -1730.137694
108181  gdb_108182               CCC12OCC(O1)C=C2       3.22339    1.537310    1.370150   1.3851   74.59 -0.2426  0.0030  0.2455  1022.3608  0.159889 -423.025824 -423.018105 -423.017161 -423.057867  30.767 -1861.525529 -1873.568682 -1884.237590 -1732.121878
108182  gdb_108183               COC12CC(CO1)C=C2       3.25787    1.508920    1.388060   1.3419   75.26 -0.2383  0.0089  0.2472  1015.3141  0.160324 -423.015605 -423.007941 -423.006997 -423.047625  30.515 -1855.113014 -1867.190680 -1877.859588 -1725.694931
108183  gdb_108184               COC12CCC(C1)C=C2       3.15479    1.430160    1.311960   1.1858   82.04 -0.2373  0.0204  0.2577  1081.2184  0.184508 -387.089685 -387.081801 -387.080857 -387.121781  31.970 -2037.932114 -2051.649461 -2063.504361 -1895.446783
108184  gdb_108185               COC12CCC(O1)C=C2       3.17309    1.557400    1.380390   1.5772   74.86 -0.2489  0.0074  0.2563  1012.8882  0.160387 -423.021584 -423.013901 -423.012956 -423.053590  30.513 -1858.864891 -1870.930634 -1881.598914 -1729.438022
108185  gdb_108186               COC12COC(C1)C=C2       3.25564    1.457170    1.339520   1.3695   74.82 -0.2401  0.0057  0.2459  1031.8263  0.160306 -423.005574 -422.997916 -422.996972 -423.037548  30.525 -1848.818472 -1860.899902 -1871.568810 -1719.371522
108186  gdb_108187               OCC12CC(CO1)C=C2       3.20207    1.450720    1.347310   2.4376   74.84 -0.2440  0.0070  0.2511  1026.2371  0.161276 -423.020893 -423.013450 -423.012506 -423.052524  30.410 -1858.431282 -1870.647627 -1881.316535 -1728.769097
108187  gdb_108188               OCC12CCC(C1)C=C2       3.12362    1.373570    1.275480   1.2614   82.17 -0.2305  0.0268  0.2573  1094.0012  0.185040 -387.097185 -387.089302 -387.088358 -387.129207  32.175 -2042.638431 -2056.356406 -2068.211306 -1900.106665
108188  gdb_108189               OCC12CCC(O1)C=C2       3.12145    1.497680    1.334730   2.4016   74.27 -0.2489  0.0094  0.2583  1025.8429  0.161226 -423.024446 -423.016916 -423.015972 -423.056223  30.525 -1860.660821 -1872.822573 -1883.491481 -1731.090253
108189  gdb_108190               OCC12COC(C1)C=C2       3.22443    1.399330    1.302620   2.6735   74.92 -0.2347  0.0126  0.2472  1044.0448  0.160896 -423.014587 -423.006936 -423.005991 -423.046509  30.703 -1854.474210 -1866.560033 -1877.228314 -1724.994631
108190  gdb_108191               OCC12COC(O1)C=C2       3.27268    1.502720    1.345700   0.9145   66.95 -0.2507 -0.0040  0.2467   982.9624  0.136986 -458.943924 -458.936606 -458.935662 -458.975630  29.070 -1673.799309 -1684.316360 -1693.799276 -1557.299125
108191  gdb_108192               OCC12OCC(O1)C=C2       3.30492    1.561960    1.374800   3.1864   67.34 -0.2536 -0.0076  0.2460   968.5155  0.136817 -458.945905 -458.938640 -458.937696 -458.977441  29.109 -1675.042404 -1685.592713 -1695.075629 -1558.435544
108192  gdb_108193                CCC12CC(CO1)CO2       3.08989    1.441780    1.326340   2.2041   77.40 -0.2431  0.0864  0.3295  1084.4325  0.184264 -424.247161 -424.239163 -424.238219 -424.279533  31.838 -2000.073868 -2013.719052 -2025.573952 -1857.505706
108193  gdb_108194                CCC12CCC(C1)OC2       2.99738    1.326600    1.222530   1.6687   83.83 -0.2347  0.0762  0.3109  1166.0144  0.208362 -388.313435 -388.305151 -388.304207 -388.346005  33.395 -2177.994633 -2193.238081 -2206.278973 -2022.435779
108194  gdb_108195                CCC12CCC(CC1)C2       2.89685    1.305280    1.197320   0.0624   90.89 -0.2800  0.0754  0.3553  1217.2471  0.232500 -352.392494 -352.384000 -352.383056 -352.425217  34.819 -2363.938100 -2380.827504 -2395.054388 -2195.360317
108195  gdb_108196                CCC12CCC(CC1)O2       2.86746    1.419730    1.255720   1.2607   83.75 -0.2487  0.0749  0.3236  1147.9854  0.208520 -388.322374 -388.314048 -388.313104 -388.355097  33.456 -2183.603936 -2198.821029 -2211.861921 -2028.141091
108196  gdb_108197                CCC12CCC(CO1)C2       2.99343    1.368220    1.260020   1.4323   84.30 -0.2337  0.0798  0.3136  1150.7035  0.208167 -388.317633 -388.309321 -388.308377 -388.350231  33.501 -2180.628916 -2195.854794 -2208.895686 -2025.087632
108197  gdb_108198                CCC12CCC(CO1)O2       3.02897    1.487230    1.314110   1.4609   76.86 -0.2475  0.0812  0.3287  1081.9466  0.184206 -424.251494 -424.243384 -424.242440 -424.284038  32.000 -2002.792865 -2016.367767 -2028.222667 -1860.332634
108198  gdb_108199                CCC12CCC(OC1)O2       3.00150    1.443100    1.276590   1.7514   76.62 -0.2480  0.0766  0.3246  1099.0341  0.184503 -424.247484 -424.239421 -424.238477 -424.280013  31.855 -2000.276554 -2013.880949 -2025.735849 -1857.806910
108199  gdb_108200                CCC12COC(C1)OC2       3.10617    1.350680    1.246660   2.6819   76.35 -0.2457  0.0717  0.3175  1115.6553  0.184488 -424.239911 -424.231897 -424.230952 -424.272448  31.717 -1995.524428 -2009.159571 -2021.013844 -1853.059805
108200  gdb_108201                CCC12COC(CO1)C2       3.09376    1.390830    1.286940   1.3481   77.23 -0.2389  0.0821  0.3211  1100.2535  0.184054 -424.236009 -424.227957 -424.227013 -424.268427  32.020 -1993.075888 -2006.687186 -2018.542086 -1850.536591
108201  gdb_108202                COC12CCC(C1)OC2       3.07436    1.408650    1.282690   1.4351   76.96 -0.2388  0.0804  0.3191  1089.9580  0.184417 -424.226749 -424.218690 -424.217746 -424.259182  31.883 -1987.265155 -2000.872060 -2012.726960 -1844.735270
108202  gdb_108203                COC12CCC(CC1)C2       2.96887    1.385290    1.256000   1.0590   83.96 -0.2398  0.0758  0.3156  1140.3589  0.208677 -388.307874 -388.299640 -388.298696 -388.340347  33.275 -2174.505055 -2189.779879 -2202.820771 -2018.885333
108203  gdb_108204                COC12CCC(CC1)O2       2.95386    1.502560    1.317160   1.4482   76.83 -0.2521  0.0777  0.3298  1074.2836  0.184666 -424.241894 -424.233797 -424.232853 -424.274541  31.852 -1996.768779 -2010.351838 -2022.206738 -1854.373181
108204  gdb_108205                COC12CCC(CO1)C2       3.07909    1.453280    1.325000   1.4692   77.31 -0.2368  0.0824  0.3191  1074.7983  0.184522 -424.236539 -424.228514 -424.227570 -424.268898  31.806 -1993.408468 -2007.036708 -2018.891608 -1850.832148
108205  gdb_108206                COC12COC(C1)OC2       3.18750    1.434920    1.307890   2.0731   69.59 -0.2492  0.0701  0.3192  1040.7071  0.160567 -460.150985 -460.143226 -460.142282 -460.183266  30.191 -1803.389330 -1815.406755 -1826.075663 -1673.879002
108206  gdb_108207                COC12COC(CO1)C2       3.18478    1.477450    1.352890   0.1947   70.33 -0.2432  0.0848  0.3280  1025.6188  0.160270 -460.153004 -460.145211 -460.144266 -460.185229  30.386 -1804.656271 -1816.652360 -1827.320641 -1675.110803
108207  gdb_108208                OCC12CC(CO1)CO2       3.14144    1.458930    1.336160   3.8285   70.01 -0.2514  0.0806  0.3320  1029.8155  0.161106 -460.166745 -460.159105 -460.158161 -460.198774  30.301 -1813.278872 -1825.370970 -1836.039878 -1683.610412
108208  gdb_108209                OCC12CCC(C1)OC2       3.04406    1.353850    1.246790   2.6445   77.04 -0.2337  0.0698  0.3034  1102.9221  0.184944 -424.235056 -424.227000 -424.226056 -424.267440  32.080 -1992.477872 -2006.086660 -2017.941560 -1849.917240
108209  gdb_108210                OCC12CCC(CC1)C2       2.94081    1.330100    1.219190   1.2875   84.03 -0.2608  0.0759  0.3367  1154.5031  0.209102 -388.314204 -388.305944 -388.305000 -388.346681  33.517 -2178.477187 -2193.735696 -2206.776588 -2022.859975
108210  gdb_108211                OCC12CCC(CC1)O2       2.89638    1.458250    1.286280   2.2179   76.39 -0.2593  0.0703  0.3296  1081.5121  0.185610 -424.246862 -424.239007 -424.238062 -424.279028  31.760 -1999.886243 -2013.621160 -2025.475433 -1857.188814
108211  gdb_108212                OCC12CCC(CO1)C2       3.03190    1.395140    1.282830   2.5235   76.89 -0.2437  0.0767  0.3204  1087.9101  0.185270 -424.240785 -424.232917 -424.231973 -424.272935  31.818 -1996.072871 -2009.799630 -2021.654530 -1853.365402
108212  gdb_108213                OCC12CCC(CO1)O2       3.10618    1.507590    1.316210   3.1890   69.57 -0.2586  0.0753  0.3339  1028.2570  0.161259 -460.172054 -460.164428 -460.163484 -460.204043  30.290 -1816.610317 -1828.711201 -1839.380109 -1686.916757
108213  gdb_108214                OCC12CCC(OC1)O2       3.03530    1.481510    1.305120   2.1092   69.30 -0.2529  0.0728  0.3258  1034.1438  0.161578 -460.170924 -460.163336 -460.162392 -460.202882  30.164 -1815.901232 -1828.025961 -1838.694869 -1686.188219
108214  gdb_108215                OCC12COC(C1)OC2       3.15697    1.379890    1.272910   3.7775   69.64 -0.2448  0.0614  0.3062  1052.4574  0.161185 -460.161269 -460.153530 -460.152586 -460.193451  30.357 -1809.842633 -1821.872608 -1832.541516 -1680.270182
108215  gdb_108216                OCC12COC(CO1)C2       3.13644    1.417200    1.309370   2.1160   69.93 -0.2465  0.0783  0.3248  1038.6217  0.161110 -460.158660 -460.151027 -460.150082 -460.190679  30.359 -1808.205462 -1820.301953 -1830.970233 -1678.530727
108216  gdb_108217                CC12CCC1(CO)C2O       2.20722    1.477380    1.161570   3.0024   78.92 -0.2356  0.0593  0.2948  1172.4965  0.181407 -424.192186 -424.182548 -424.181603 -424.226422  36.470 -1965.576561 -1978.192630 -1990.046902 -1824.178076
108217  gdb_108218                CC12COC1(CO)C2O       2.25862    1.536470    1.186200   1.0155   71.57 -0.2260  0.0503  0.2763  1118.0503  0.157681 -460.109370 -460.100211 -460.099267 -460.142986  34.546 -1777.275543 -1788.414455 -1799.083363 -1648.602940
108218  gdb_108219                CC12OCC1(CO)C2O       2.31336    1.454260    1.158040   2.2170   71.60 -0.2248  0.0514  0.2762  1136.5932  0.157220 -460.108756 -460.099306 -460.098362 -460.143210  35.007 -1776.890252 -1787.846560 -1798.515468 -1648.743502
108219  gdb_108220                CC1C2(C)CCC12CO       1.95736    1.377600    1.294300   1.2090   86.24 -0.2335  0.0703  0.3038  1217.0214  0.204663 -388.267690 -388.257652 -388.256708 -388.302038  38.038 -2149.289234 -2163.432031 -2176.472923 -1994.846091
108220  gdb_108221                CC1C2(C)COC12CO       1.96692    1.417640    1.310750   1.2815   78.85 -0.2289  0.0639  0.2928  1174.2115  0.180558 -424.185884 -424.175997 -424.175053 -424.220450  36.526 -1961.621999 -1974.081818 -1985.936718 -1820.430592
108221  gdb_108222                CC1C2(CO)COC12C       2.14392    1.317950    1.172270   1.6520   79.09 -0.2305  0.0668  0.2973  1219.7021  0.180547 -424.187510 -424.177636 -424.176692 -424.222053  36.503 -1962.642329 -1975.110305 -1986.965205 -1821.436489
108222  gdb_108223                CC1C2(O)CCC12CO       2.05024    1.338760    1.212290   0.7571   79.48 -0.2402  0.0704  0.3106  1204.4935  0.180752 -424.190362 -424.180430 -424.179486 -424.224923  36.995 -1964.431985 -1976.863566 -1988.718466 -1823.237440
108223  gdb_108224                CC1C2(O)COC12CO       2.14337    1.360280    1.214810   2.4188   71.89 -0.2329  0.0583  0.2912  1160.2693  0.157013 -460.108492 -460.098900 -460.097956 -460.143004  35.259 -1776.724590 -1787.591791 -1798.260699 -1648.614235
108224  gdb_108225                CCC12CCC1(C)C2C       2.04128    1.422350    1.117000   0.3046   93.61 -0.2312  0.0819  0.3131  1299.9477  0.227776 -352.345840 -352.335439 -352.334495 -352.380708  39.439 -2334.662295 -2350.355040 -2364.581924 -2167.430519
108225  gdb_108226                CCC12CCC1(C)C2O       2.11743    1.448660    1.129090   1.2126   86.49 -0.2292  0.0604  0.2895  1245.7392  0.204156 -388.270265 -388.260162 -388.259218 -388.304851  38.207 -2150.905069 -2165.007079 -2178.047971 -1996.611274
108226  gdb_108227                CCC12CCC1(O)C2C       2.07961    1.457800    1.127770   1.0503   86.28 -0.2355  0.0719  0.3074  1246.5040  0.204302 -388.270562 -388.260482 -388.259538 -388.305152  38.167 -2151.091439 -2165.207882 -2178.248774 -1996.800154
108227  gdb_108228                CCC12CCC1(O)C2O       2.16633    1.480560    1.133140   1.9844   79.15 -0.2294  0.0596  0.2891  1195.7078  0.181029 -424.194038 -424.184449 -424.183504 -424.228144  36.547 -1966.738708 -1979.385524 -1991.239797 -1825.258646
108228  gdb_108229                CCC12COC1(C)C2C       2.12365    1.416330    1.111240   1.8359   86.22 -0.2190  0.0719  0.2908  1263.6960  0.203809 -388.264095 -388.253977 -388.253033 -388.298815  37.894 -2147.033339 -2161.125936 -2174.166828 -1992.823629
108229  gdb_108230                CCC12COC1(C)C2O       2.20851    1.440600    1.131370   0.9430   79.10 -0.2168  0.0640  0.2808  1206.7925  0.180250 -424.187186 -424.177364 -424.176419 -424.221658  36.619 -1962.439016 -1974.939623 -1986.793895 -1821.188623
108230  gdb_108231                CCC12OCC1(C)C2C       2.10152    1.454000    1.130270   1.7414   86.46 -0.2194  0.0788  0.2982  1254.0084  0.203754 -388.264612 -388.254446 -388.253502 -388.299360  37.934 -2147.357761 -2161.420238 -2174.461130 -1993.165622
108231  gdb_108232                CCC12OCC1(C)C2O       2.17430    1.472040    1.143530   0.8203   79.27 -0.2171  0.0590  0.2761  1201.7344  0.180267 -424.187434 -424.177589 -424.176645 -424.221839  36.626 -1962.594638 -1975.080812 -1986.935712 -1821.302202
108232  gdb_108233                CCC12OCC1(O)C2C       2.14282    1.485590    1.138700   2.0476   79.24 -0.2218  0.0626  0.2844  1201.8280  0.180110 -424.187190 -424.177292 -424.176348 -424.221737  36.747 -1962.441526 -1974.894442 -1986.749342 -1821.238196
108233  gdb_108234                CCC12OCC1(O)C2O       2.23059    1.501310    1.148120   2.5090   72.19 -0.2206  0.0442  0.2648  1151.3547  0.156949 -460.107821 -460.098431 -460.097486 -460.141821  35.080 -1776.303531 -1787.297489 -1797.965770 -1647.871892
108234  gdb_108235                CN1C2(C)CCC12CO       2.03429    1.456850    1.370100   2.5796   83.06 -0.2421  0.0828  0.3249  1154.8599  0.193238 -404.309725 -404.300128 -404.299184 -404.343494  36.635 -2027.062403 -2040.592752 -2053.040648 -1878.633307
108235  gdb_108236                COC12CCC1(C)C2C       2.08281    1.545540    1.187540   0.7822   86.81 -0.2298  0.0861  0.3159  1212.3019  0.203937 -388.260805 -388.250680 -388.249736 -388.295286  37.813 -2144.968834 -2159.057039 -2172.097931 -1990.609150
108236  gdb_108237                COC12CCC1(C)C2O       2.18250    1.569110    1.192810   1.9414   79.57 -0.2268  0.0774  0.3042  1160.4267  0.180632 -424.184038 -424.174340 -424.173395 -424.218143  36.305 -1960.463618 -1973.042036 -1984.896308 -1818.982929
108237  gdb_108238                COC12CCC1(O)C2C       2.16883    1.559140    1.170380   2.0654   79.54 -0.2195  0.0664  0.2859  1169.4593  0.179835 -424.182584 -424.172439 -424.171495 -424.217639  36.818 -1959.551220 -1971.849141 -1983.704041 -1818.666664
108238  gdb_108239                COC12CCC1(O)C2O       2.28651    1.591600    1.171670   2.5971   72.40 -0.2207  0.0644  0.2851  1116.9044  0.157544 -460.108284 -460.099199 -460.098255 -460.141779  34.409 -1776.594068 -1787.779416 -1798.448324 -1647.845537
108239  gdb_108240                COC12COC1(C)C2C       2.17728    1.531700    1.180770   1.9206   79.53 -0.2234  0.0702  0.2936  1176.3813  0.179705 -424.176652 -424.166701 -424.165757 -424.211127  36.410 -1955.828836 -1968.248494 -1980.103394 -1814.580325
108240  gdb_108241                COC12COC1(C)C2O       2.27595    1.554400    1.190310   2.6321   72.32 -0.2196  0.0558  0.2754  1124.1097  0.156321 -460.097601 -460.088031 -460.087087 -460.131797  34.977 -1769.890390 -1780.771396 -1791.440304 -1641.581742
108241  gdb_108242                OCC12CCC1(O)C2O       2.26527    1.526200    1.177770   3.5862   71.38 -0.2424  0.0484  0.2908  1114.9822  0.158286 -460.115436 -460.106389 -460.105445 -460.148973  34.666 -1781.082013 -1792.291206 -1802.960114 -1652.359836
108242  gdb_108243                OCC12NCC1(O)C2O       2.22860    1.487800    1.145730   3.8295   68.56 -0.2187  0.0458  0.2645  1120.9895  0.146782 -476.151111 -476.142044 -476.141099 -476.184831  34.135 -1654.864225 -1665.171688 -1675.246972 -1532.634257
108243  gdb_108244                OCC12OCC1(O)C2O       2.27788    1.543880    1.165870   3.7143   64.51 -0.2266  0.0311  0.2577  1085.4832  0.133530 -496.026298 -496.017172 -496.016228 -496.060430  33.711 -1588.813882 -1598.195770 -1607.678686 -1473.580012
108244  gdb_108245                CC12CCC1(CO)CC2       2.36059    1.293230    1.281700   1.4014   85.15 -0.2568  0.0703  0.3271  1194.1746  0.205037 -388.267902 -388.258236 -388.257292 -388.303026  36.695 -2149.422265 -2163.798497 -2176.839389 -1995.466070
108245  gdb_108246                CC12CCC1(CO)CO2       2.48457    1.311660    1.272000   2.4837   78.10 -0.2358  0.0609  0.2967  1152.5265  0.181261 -424.194523 -424.185168 -424.184224 -424.228681  35.108 -1967.043050 -1979.836703 -1991.691603 -1825.595618
108246  gdb_108247                CC12CCC1(CO)OC2       2.48361    1.338060    1.297720   2.5845   77.76 -0.2429  0.0576  0.3005  1141.1845  0.181789 -424.196426 -424.187272 -424.186327 -424.230384  34.713 -1968.237199 -1981.156982 -1993.011255 -1826.664266
108247  gdb_108248                CC12CNC1(CO)CO2       2.56196    1.315140    1.295570   1.2307   74.42 -0.2314  0.0539  0.2853  1123.2699  0.170677 -440.238141 -440.229192 -440.228248 -440.271837  33.819 -1845.809566 -1857.968808 -1869.230712 -1710.449599
108248  gdb_108249                CC12COC1(CO)CN2       2.57160    1.330160    1.301010   2.7296   74.36 -0.2241  0.0550  0.2791  1119.7478  0.170493 -440.235294 -440.226300 -440.225356 -440.268951  34.071 -1844.023048 -1856.154052 -1867.415956 -1708.638609
108249  gdb_108250                CC12COC1(CO)CO2       2.63454    1.323950    1.299950   1.9115   70.84 -0.2487  0.0464  0.2952  1103.9848  0.157796 -460.119702 -460.110803 -460.109858 -460.153391  33.183 -1783.758966 -1795.061031 -1805.729311 -1655.132171
108250  gdb_108251                CCC12CCC1(C)CC2       2.33030    1.279650    1.268170   0.1480   92.06 -0.2496  0.0789  0.3285  1251.1821  0.228413 -352.348029 -352.338122 -352.337178 -352.384489  38.005 -2336.035912 -2352.038646 -2366.265530 -2169.803130
108251  gdb_108252                CCC12CCC1(C)CO2       2.43753    1.319680    1.288910   1.6455   85.14 -0.2351  0.0740  0.3091  1199.4727  0.204686 -388.275301 -388.265727 -388.264783 -388.309498  36.433 -2154.065205 -2168.499167 -2181.540059 -1999.527308
108252  gdb_108253                CCC12CCC1(C)OC2       2.45050    1.297550    1.259110   1.7540   84.92 -0.2348  0.0711  0.3059  1209.6765  0.204639 -388.274876 -388.265303 -388.264359 -388.309084  36.444 -2153.798513 -2168.233103 -2181.273995 -1999.267519
108253  gdb_108254                CCC12CCC1(O)CC2       2.36569    1.305410    1.286260   1.1367   84.96 -0.2424  0.0766  0.3190  1199.8104  0.204741 -388.274948 -388.265216 -388.264272 -388.310026  36.999 -2153.843694 -2168.178509 -2181.219401 -1999.858633
108254  gdb_108255                CCC12CCC1(O)CO2       2.47686    1.337860    1.307380   2.1747   78.10 -0.2370  0.0609  0.2979  1149.9033  0.180784 -424.200205 -424.190685 -424.189740 -424.234638  35.474 -1970.608556 -1983.298670 -1995.152943 -1829.333690
108255  gdb_108256                CCC12COC1(C)CO2       2.58024    1.313020    1.291200   1.6315   78.09 -0.2397  0.0610  0.3006  1160.9475  0.180755 -424.199290 -424.189976 -424.189032 -424.233255  34.855 -1970.034385 -1982.853766 -1994.708666 -1828.465845
108256  gdb_108257                COC12CCC1(C)CC2       2.34077    1.374730    1.360950   0.8805   85.44 -0.2352  0.0871  0.3223  1168.8147  0.204464 -388.265998 -388.256288 -388.255343 -388.301904  36.516 -2148.227488 -2162.576109 -2175.616374 -1994.762005
108257  gdb_108258                COC12CCC1(C)OC2       2.46083    1.392310    1.349330   1.9343   78.39 -0.2369  0.0662  0.3031  1128.5259  0.180507 -424.190640 -424.181208 -424.180264 -424.224856  35.006 -1964.606432 -1977.351768 -1989.206668 -1823.195397
108258  gdb_108259                COC12CCC1(O)CC2       2.41254    1.389580    1.360840   1.8573   78.46 -0.2302  0.0756  0.3059  1124.5137  0.180648 -424.188684 -424.179192 -424.178248 -424.223110  35.522 -1963.379025 -1976.086709 -1987.941609 -1822.099766
108259  gdb_108260                OCC12CCC1(O)CC2       2.39567    1.320350    1.301060   1.0897   78.00 -0.2428  0.0684  0.3112  1142.6038  0.181286 -424.195072 -424.185503 -424.184559 -424.230211  35.717 -1967.387552 -1980.046919 -1991.901819 -1826.555707
108260  gdb_108261                OCC12CCC1(O)CO2       2.54819    1.341860    1.287750   2.5102   70.74 -0.2462  0.0480  0.2942  1100.9684  0.158197 -460.122396 -460.113515 -460.112571 -460.156204  33.522 -1785.449475 -1796.762835 -1807.431743 -1656.897354
108261  gdb_108262                 CCC12CCC1=CCC2       2.28086    1.599100    1.150920   0.3665   91.82 -0.2191  0.0242  0.2434  1190.7900  0.206963 -351.147950 -351.139239 -351.138294 -351.180899  34.693 -2210.827159 -2225.803288 -2238.843553 -2055.762155
108262  gdb_108263                 CCC12CCC1=CCO2       2.38421    1.677470    1.190800   1.2835   84.97 -0.2240  0.0093  0.2333  1128.3187  0.182770 -387.069399 -387.060905 -387.059961 -387.102236  33.213 -2025.202466 -2038.537033 -2050.391933 -1883.182119
108263  gdb_108264                 CCC12CCC=C1CO2       2.46393    1.607100    1.178130   1.3496   84.39 -0.2331  0.0074  0.2405  1137.1601  0.183081 -387.066343 -387.057892 -387.056947 -387.099100  33.102 -2023.284799 -2036.646348 -2048.500620 -1881.214251
108264  gdb_108265                 CCC12COC1=NCC2       2.38162    1.643910    1.361560   3.7393   78.45 -0.2432  0.0155  0.2587  1062.1204  0.172147 -403.129014 -403.120778 -403.119834 -403.161721  31.871 -1914.007244 -1926.614527 -1937.876431 -1778.282695
108265  gdb_108266                 CNC12COC1=NCC2       2.36226    1.726500    1.399630   3.0790   75.20 -0.2207  0.0078  0.2285  1023.6104  0.160871 -419.163969 -419.155860 -419.154916 -419.196470  31.298 -1787.337650 -1799.135446 -1809.804354 -1657.861208
108266  gdb_108267                 COC12CCC1=CCC2       2.32814    1.717310    1.216010   1.2751   85.49 -0.2288  0.0162  0.2450  1116.6745  0.182834 -387.063748 -387.055217 -387.054273 -387.096644  33.196 -2021.656413 -2034.967761 -2046.822661 -1879.673089
108267  gdb_108268                 COC12CNC1=NCC2       2.36789    1.757090    1.419180   2.1412   76.44 -0.2243  0.0102  0.2345  1013.9318  0.160513 -419.167993 -419.159816 -419.158871 -419.200562  31.396 -1789.862746 -1801.617872 -1812.286153 -1660.428975
108268  gdb_108269                 COC12COC1=NCC2       2.36311    1.790010    1.439980   2.6706   72.00 -0.2434 -0.0009  0.2425   990.8988  0.147947 -439.041378 -439.033351 -439.032407 -439.073850  30.451 -1722.681632 -1733.642332 -1743.718244 -1599.924557
108269  gdb_108270                 OCC12CCC1=CCC2       2.31572    1.632610    1.167670   1.0525   84.85 -0.2213  0.0215  0.2429  1131.5032  0.183556 -387.069876 -387.061384 -387.060440 -387.102713  33.364 -2025.501788 -2038.837609 -2050.692509 -1883.481441
108270  gdb_108271                 OCC12CCC1=CCO2       2.39593    1.722000    1.205870   2.2965   77.65 -0.2299  0.0011  0.2310  1070.0586  0.159822 -422.992428 -422.984325 -422.983381 -423.025056  31.503 -1840.569238 -1852.371427 -1863.040336 -1711.532680
108271  gdb_108272                 OCC12CCC=C1CO2       2.54190    1.622270    1.192010   2.3509   77.18 -0.2375 -0.0014  0.2361  1078.9768  0.160128 -422.989420 -422.981391 -422.980446 -423.021936  31.342 -1838.681691 -1850.530316 -1861.198597 -1709.574852
108272  gdb_108273                 OCC12COC1=NCC2       2.52397    1.637530    1.336230   2.9252   71.43 -0.2480  0.0064  0.2544  1018.4986  0.148888 -439.053144 -439.045209 -439.044265 -439.085496  30.510 -1730.064903 -1741.083334 -1751.159246 -1607.232527
108273  gdb_108274               CCC12CC(=O)C1CO2       3.02543    1.277950    1.055910   2.3081   75.68 -0.2455 -0.0278  0.2177  1188.0430  0.157712 -423.017608 -423.008935 -423.007991 -423.051220  32.504 -1856.369915 -1867.814424 -1878.483332 -1727.950826
108274  gdb_108275               CCC12CCC1C(=N)O2       2.68139    1.405070    1.088940   2.9790   80.46 -0.2546  0.0286  0.2832  1186.3171  0.171060 -403.147056 -403.138442 -403.137498 -403.180406  32.917 -1925.328761 -1937.698846 -1948.960750 -1790.007701
108275  gdb_108276               CCC12CCC1C(=O)C2       2.75927    1.275460    1.029280   3.0582   82.58 -0.2351 -0.0175  0.2176  1242.3298  0.181664 -387.093169 -387.084221 -387.083276 -387.127164  34.072 -2040.118355 -2053.168032 -2065.022305 -1898.824664
108276  gdb_108277               CCC12CCC1C(=O)N2       2.78995    1.324850    1.056150   3.9401   79.33 -0.2392  0.0299  0.2691  1204.8314  0.171281 -403.167086 -403.158417 -403.157473 -403.200434  33.181 -1937.897767 -1950.233339 -1961.495243 -1802.575451
108277  gdb_108278               CCC12CCC1C(=O)O2       2.69037    1.408500    1.091310   4.2913   75.17 -0.2665  0.0113  0.2778  1164.7854  0.159126 -423.051570 -423.043135 -423.042191 -423.084785  31.858 -1877.681376 -1889.275232 -1899.944140 -1749.013165
108278  gdb_108279               CCC12CCN1C(=O)C2       3.03779    1.296320    1.066550   3.8426   78.91 -0.2371 -0.0005  0.2366  1193.6775  0.170847 -403.149744 -403.141137 -403.140193 -403.182991  32.838 -1927.015506 -1939.389983 -1950.651887 -1791.629811
108279  gdb_108280               CCC12CNC1C(=N)O2       2.70829    1.418150    1.088520   3.8379   76.98 -0.2336  0.0198  0.2534  1165.8092  0.159551 -419.178796 -419.170266 -419.169322 -419.212085  32.343 -1796.641726 -1808.175341 -1818.844249 -1667.659761
108280  gdb_108281               CCC12CNC1C(=O)O2       2.73337    1.416320    1.090450   5.1699   71.61 -0.2374  0.0033  0.2407  1144.8002  0.147597 -439.082710 -439.074355 -439.073411 -439.115864  31.306 -1748.617834 -1759.372711 -1769.448623 -1626.288720
108281  gdb_108282               CCC12COC1C(=N)N2       2.90956    1.326420    1.060070   4.3066   77.80 -0.2336  0.0159  0.2495  1186.7487  0.159402 -419.175009 -419.166454 -419.165510 -419.208282  32.477 -1794.265349 -1805.783277 -1816.452185 -1665.273344
108282  gdb_108283               CCC12COC1C(=N)O2       2.78191    1.409790    1.092320   3.6117   73.53 -0.2589  0.0043  0.2632  1147.7129  0.147118 -439.059737 -439.051387 -439.050443 -439.092943  31.214 -1734.202070 -1744.960084 -1755.035996 -1611.905586
108283  gdb_108284               CCC12COC1C(=O)C2       2.88384    1.279440    1.036880   3.9425   75.47 -0.2337 -0.0345  0.1991  1201.3574  0.157890 -423.007993 -422.999318 -422.998373 -423.041645  32.354 -1850.336416 -1861.779670 -1872.447950 -1721.942427
108284  gdb_108285               CCC12COC1C(=O)N2       2.89118    1.331540    1.059170   4.7880   72.35 -0.2374  0.0084  0.2458  1166.7142  0.147364 -439.080148 -439.071739 -439.070795 -439.113362  31.496 -1747.010156 -1757.731148 -1767.807060 -1624.718692
108285  gdb_108286               CCC12COC1C(=O)O2       2.79929    1.409510    1.094090   4.4792   68.18 -0.2595 -0.0129  0.2466  1127.0791  0.135137 -458.962614 -458.954430 -458.953486 -458.995708  30.191 -1685.527452 -1695.501080 -1704.983996 -1569.898251
108286  gdb_108287               COC12CCC1C(=O)C2       2.84892    1.350550    1.078260   3.2707   75.92 -0.2382 -0.0202  0.2180  1163.5450  0.157618 -423.008972 -423.000265 -422.999321 -423.042699  32.591 -1850.950747 -1862.373921 -1873.042829 -1722.603821
108287  gdb_108288               COC12CNC1C(=O)C2       2.85513    1.372590    1.085160   3.7927   72.40 -0.2232 -0.0220  0.2012  1139.5093  0.146252 -439.042149 -439.033560 -439.032616 -439.075554  32.020 -1723.165442 -1733.773482 -1743.849394 -1600.993832
108288  gdb_108289               COC12COC1C(=O)C2       2.98242    1.354830    1.086580   4.1223   68.91 -0.2380 -0.0379  0.2000  1122.9299  0.133743 -458.921381 -458.912921 -458.911977 -458.954832  30.903 -1659.653373 -1669.453809 -1678.936725 -1544.248193
108289  gdb_108290               OCC12CC(=O)C1CO2       3.14724    1.276270    1.062060   2.0389   68.38 -0.2512 -0.0335  0.2177  1131.1497  0.134724 -458.938281 -458.930005 -458.929061 -458.971614  30.848 -1670.258276 -1680.174173 -1689.657089 -1554.779049
108290  gdb_108291               OCC12CCC1C(=N)O2       2.68073    1.433410    1.097990   1.4330   73.21 -0.2607  0.0207  0.2814  1128.3683  0.147919 -439.067447 -439.059181 -439.058237 -439.100605  31.368 -1739.040165 -1749.850890 -1759.926802 -1616.713560
108291  gdb_108292               OCC12CCC1C(=O)C2       2.78498    1.293750    1.039300   3.4886   75.73 -0.2361 -0.0181  0.2179  1183.5195  0.158222 -423.013426 -423.004680 -423.003736 -423.047433  32.745 -1853.745672 -1865.144373 -1875.813281 -1725.574449
108292  gdb_108293               OCC12CCC1C(=O)N2       2.79767    1.339410    1.060020   2.2948   72.11 -0.2471  0.0203  0.2673  1149.9323  0.148014 -439.086919 -439.078498 -439.077553 -439.120266  31.772 -1751.259020 -1761.972481 -1772.047765 -1629.051015
108293  gdb_108294               OCC12CCC1C(=O)O2       2.69714    1.433600    1.099580   3.0567   68.02 -0.2746  0.0030  0.2776  1107.6530  0.135945 -458.971929 -458.963829 -458.962884 -459.004998  30.318 -1691.372698 -1701.399037 -1710.881326 -1575.727810
108294  gdb_108295               OCC12CCN1C(=O)C2       3.08664    1.309250    1.076710   3.8662   71.99 -0.2396 -0.0021  0.2374  1135.6142  0.147294 -439.069229 -439.060771 -439.059827 -439.102577  31.583 -1740.158386 -1750.848629 -1760.924541 -1617.951008
108295  gdb_108296               OCC12CNC1C(=N)O2       2.70683    1.447520    1.097680   2.2545   69.80 -0.2377  0.0124  0.2501  1107.7602  0.136439 -455.098945 -455.090782 -455.089837 -455.131999  30.772 -1610.201272 -1620.187450 -1629.669738 -1494.186780
108296  gdb_108297               OCC12CNC1C(=O)N2       2.82776    1.349890    1.058070   3.1329   68.70 -0.2262  0.0153  0.2415  1130.6875  0.136451 -455.118964 -455.110600 -455.109655 -455.152275  31.297 -1622.763374 -1632.623423 -1642.105712 -1506.910153
108297  gdb_108298               OCC12CNC1C(=O)O2       2.74224    1.440640    1.098300   3.8375   64.54 -0.2422 -0.0046  0.2376  1087.9160  0.124424 -475.002842 -474.994829 -474.993885 -475.035832  29.761 -1562.166713 -1571.358465 -1580.248385 -1452.849625
108298  gdb_108299               OCC12COC1C(=N)N2       2.87777    1.354360    1.066190   3.0300   70.55 -0.2419  0.0067  0.2486  1129.2538  0.136214 -455.094591 -455.086321 -455.085376 -455.127853  30.976 -1607.469098 -1617.388132 -1626.870421 -1491.585128
108299  gdb_108300               OCC12COC1C(=N)O2       2.79330    1.432480    1.099700   2.0495   66.39 -0.2658 -0.0030  0.2628  1090.8771  0.123990 -474.979309 -474.971321 -474.970376 -475.012257  29.667 -1547.399543 -1556.606983 -1565.496276 -1438.056100
108300  gdb_108301               OCC12COC1C(=O)C2       2.91754    1.297060    1.047010   4.3922   68.76 -0.2345 -0.0353  0.1993  1142.3260  0.134455 -458.927951 -458.919491 -458.918547 -458.961591  31.011 -1663.776108 -1673.576543 -1683.059459 -1548.489527
108301  gdb_108302               OCC12COC1C(=O)N2       2.90551    1.344490    1.062230   3.3779   65.28 -0.2442 -0.0002  0.2441  1112.1952  0.124036 -474.999297 -474.991114 -474.990170 -475.032517  30.134 -1559.942193 -1569.027269 -1577.917189 -1450.769433
108302  gdb_108303               OCC12COC1C(=O)O2       2.81916    1.428700    1.100570   2.9056   61.15 -0.2664 -0.0207  0.2457  1071.0922  0.111973 -494.882140 -494.874305 -494.873361 -494.915027  28.651 -1498.696060 -1507.110956 -1515.407880 -1396.051903
108303  gdb_108304                CC1CC2(CO)CCC12       2.82493    1.207340    1.003840   1.4051   85.56 -0.2574  0.0711  0.3285  1297.8246  0.205584 -388.264419 -388.254942 -388.253998 -388.298762  36.228 -2147.236652 -2161.731482 -2174.772374 -1992.790371
108304  gdb_108305                CC1CC2(CO)COC12       3.07718    1.206930    1.026250   2.4887   78.46 -0.2390  0.0600  0.2990  1243.8033  0.181878 -424.188601 -424.179389 -424.178445 -424.222801  34.417 -1963.326941 -1976.210329 -1988.065229 -1821.905866
108305  gdb_108306                CC1CC2(CO)OCC12       3.16242    1.209190    1.048530   2.4874   77.96 -0.2422  0.0629  0.3051  1231.2178  0.182332 -424.192450 -424.183464 -424.182520 -424.226426  34.160 -1965.742224 -1978.767428 -1990.622328 -1824.180586
108306  gdb_108307                CC1NC2(CO)COC12       2.89609    1.283990    1.050140   1.2716   74.91 -0.2246  0.0445  0.2691  1204.0660  0.170571 -440.230668 -440.221688 -440.220743 -440.264451  33.812 -1841.120191 -1853.259980 -1864.521257 -1705.814818
108307  gdb_108308                CC1OC2(CO)CCC12       2.73100    1.340250    1.083810   2.5478   78.12 -0.2414  0.0668  0.3082  1202.1648  0.182114 -424.197781 -424.188771 -424.187827 -424.231711  34.338 -1969.087474 -1982.097618 -1993.952518 -1827.496971
108308  gdb_108309                CC1OC2(CO)CNC12       2.82888    1.345290    1.089660   2.5305   74.95 -0.2262  0.0628  0.2890  1176.5710  0.170829 -440.236430 -440.227588 -440.226644 -440.270015  33.634 -1844.735898 -1856.962283 -1868.224187 -1709.306278
108309  gdb_108310                CC1OC2(CO)COC12       2.92699    1.337530    1.098390   1.6595   71.17 -0.2508  0.0495  0.3003  1155.0620  0.158295 -460.118710 -460.109990 -460.109045 -460.152307  32.599 -1783.136477 -1794.550866 -1805.219146 -1654.451951
108310  gdb_108311                CCC12CC(C)C1CO2       3.05748    1.206210    1.038090   1.6468   85.34 -0.2351  0.0747  0.3098  1292.1005  0.205115 -388.271124 -388.261675 -388.260731 -388.305502  35.928 -2151.444099 -2165.956500 -2178.997392 -1997.019782
108311  gdb_108312                CCC12CC(O)C1CO2       3.12871    1.221540    1.060800   1.1691   77.74 -0.2437  0.0646  0.3083  1225.2321  0.181660 -424.196422 -424.187243 -424.186299 -424.231122  34.631 -1968.234689 -1981.138784 -1992.993684 -1827.127368
108312  gdb_108313                CCC12CCC1C(C)C2       2.79640    1.192870    0.995440   0.1747   92.47 -0.2539  0.0805  0.3344  1357.6448  0.229053 -352.344093 -352.334438 -352.333494 -352.378401  37.524 -2333.566036 -2349.726903 -2363.953787 -2165.982855
108313  gdb_108314                CCC12CCC1C(C)O2       2.76405    1.299740    1.072160   1.4560   85.42 -0.2336  0.0777  0.3113  1265.2303  0.205080 -388.276084 -388.266682 -388.265738 -388.310238  36.032 -2154.556544 -2169.098438 -2182.139330 -1999.991665
108314  gdb_108315                CCC12CCC1C(O)C2       2.91210    1.197390    1.008420   1.3533   85.19 -0.2462  0.0734  0.3196  1294.7398  0.205587 -388.270054 -388.260676 -388.259732 -388.304038  36.281 -2150.772665 -2165.329619 -2178.370511 -1996.101109
108315  gdb_108316                CCC12CN(C)C1CO2       2.76788    1.295240    1.038730   1.9820   83.07 -0.2090  0.0702  0.2792  1266.2832  0.193316 -404.303882 -404.294612 -404.293668 -404.337788  35.022 -2023.395868 -2037.131412 -2049.579308 -1875.052740
108316  gdb_108317                CCC12COC1C(C)C2       3.02786    1.195770    1.018480   1.8129   85.25 -0.2381  0.0674  0.3055  1302.8914  0.205353 -388.268652 -388.259266 -388.258322 -388.302766  35.719 -2149.892897 -2164.444831 -2177.485723 -1995.302917
108317  gdb_108318                CCC12COC1C(C)O2       2.94553    1.302910    1.087210   1.3366   78.36 -0.2412  0.0585  0.2997  1217.6387  0.181304 -424.197904 -424.188793 -424.187849 -424.231698  34.270 -1969.164658 -1982.111423 -1993.966323 -1827.488813
108318  gdb_108319                CCC12COC1C(O)C2       3.04846    1.202130    1.016720   3.0868   78.21 -0.2388  0.0577  0.2965  1254.2984  0.181598 -424.188053 -424.178844 -424.177900 -424.222148  34.588 -1962.983066 -1975.868336 -1987.723236 -1821.496102
108319  gdb_108320                CN1CC2(CO)OCC12       2.94007    1.276420    1.041770   2.4118   75.83 -0.2144  0.0577  0.2721  1211.8924  0.170249 -440.225194 -440.216284 -440.215340 -440.258970  33.372 -1837.685207 -1849.868922 -1861.130826 -1702.375441
108320  gdb_108321                COC12CCC1C(C)C2       2.87934    1.260320    1.040010   0.8998   85.72 -0.2358  0.0821  0.3179  1277.0567  0.205073 -388.261093 -388.251680 -388.250736 -388.295149  36.043 -2145.149557 -2159.684548 -2172.725440 -1990.523181
108321  gdb_108322                COC12CCC1C(O)C2       3.00255    1.266390    1.055020   1.7108   78.46 -0.2349  0.0696  0.3045  1213.9724  0.181571 -424.186973 -424.177831 -424.176887 -424.220763  34.795 -1962.305357 -1975.232670 -1987.087570 -1820.627002
108322  gdb_108323                COC12CCC1N(C)C2       2.94634    1.299500    1.064700   1.5524   83.07 -0.2006  0.0774  0.2780  1237.1318  0.193208 -404.295905 -404.286594 -404.285650 -404.329806  35.098 -2018.390229 -2032.100045 -2044.547941 -1870.043963
108323  gdb_108324                COC12COC1C(C)C2       3.10889    1.267220    1.066240   2.0161   78.52 -0.2388  0.0612  0.3000  1221.1313  0.181354 -424.183226 -424.174074 -424.173129 -424.217126  34.234 -1959.954080 -1972.875118 -1984.729391 -1818.344752
108324  gdb_108325                COC12COC1C(O)C2       3.13901    1.273970    1.065560   3.2033   71.56 -0.2400  0.0517  0.2916  1172.8740  0.157527 -460.102432 -460.093433 -460.092489 -460.136434  33.117 -1772.921885 -1784.161199 -1794.830107 -1644.491501
108325  gdb_108326                OCC12CC(O)C1CO2       3.22427    1.234450    1.082230   1.3441   70.44 -0.2495  0.0554  0.3049  1158.0555  0.158788 -460.117634 -460.108901 -460.107957 -460.152090  32.864 -1782.461277 -1793.867508 -1804.536416 -1654.315782
108326  gdb_108327                OCC12CCC1C(O)C2       2.85147    1.208140    1.002900   2.2947   77.55 -0.2549  0.0608  0.3157  1244.4794  0.182283 -424.191099 -424.181950 -424.181006 -424.225042  34.963 -1964.894459 -1977.817379 -1989.672279 -1823.312113
108327  gdb_108328                OCC12COC1C(O)C2       3.22339    1.206260    1.037730   1.6419   70.56 -0.2515  0.0479  0.2994  1181.6587  0.159168 -460.115930 -460.107372 -460.106428 -460.149410  32.511 -1781.392002 -1792.908047 -1803.576955 -1652.634058
108328  gdb_108329                CCC12CCC1C1CC21       2.43248    1.597300    1.268790   0.2588   88.08 -0.2296  0.0848  0.3145  1135.9008  0.206724 -351.108490 -351.100102 -351.099158 -351.141005  34.207 -2186.065653 -2201.244469 -2214.285361 -2030.728311
108329  gdb_108330                CCC12CCC1C1NC21       2.65740    1.486580    1.234180   1.5712   85.17 -0.2212  0.0797  0.3010  1137.8962  0.195151 -367.150387 -367.142067 -367.141123 -367.182922  33.488 -2063.752227 -2078.084532 -2090.532428 -1914.804808
108330  gdb_108331                CCC12CCC1C1OC21       2.70492    1.487900    1.241550   1.7872   81.07 -0.2502  0.0718  0.3219  1117.3305  0.182275 -387.035095 -387.026794 -387.025850 -387.067777  32.796 -2003.676398 -2017.132073 -2028.986973 -1861.558787
108331  gdb_108332                CCC12CCC1N1CC21       2.51315    1.603160    1.274410   1.6597   84.46 -0.2175  0.0752  0.2927  1113.0709  0.195033 -367.146028 -367.137741 -367.136797 -367.178536  33.386 -2061.016915 -2075.369928 -2087.817824 -1912.052553
108332  gdb_108333                CCC12COC1C1CC21       2.55620    1.607430    1.279900   1.9629   80.72 -0.2430  0.0676  0.3106  1090.7871  0.182975 -387.031940 -387.023796 -387.022852 -387.064414  32.441 -2001.696607 -2015.250801 -2027.105701 -1859.448474
108333  gdb_108334                CCC12COC1C1CN21       2.72161    1.557570    1.278330   0.6143   77.65 -0.2305  0.0493  0.2798  1076.9531  0.171170 -403.071807 -403.063795 -403.062851 -403.104158  31.652 -1878.109337 -1890.857182 -1902.119086 -1742.161394
108334  gdb_108335                CCC12COC1C1NC21       2.58847    1.607170    1.288750   3.1040   77.56 -0.2278  0.0643  0.2922  1070.5194  0.171413 -403.067583 -403.059563 -403.058619 -403.100007  31.670 -1875.458739 -1888.201564 -1899.463468 -1739.556604
108335  gdb_108336                CCC12COC1C1OC21       2.63488    1.607990    1.296990   3.0527   73.48 -0.2421  0.0536  0.2958  1050.2945  0.158668 -422.951376 -422.943452 -422.942508 -422.983752  30.900 -1814.808739 -1826.723252 -1837.392160 -1685.614048
108336  gdb_108337                CCC12OCC1C1CC21       2.55684    1.620640    1.295040   1.7462   80.88 -0.2399  0.0733  0.3132  1087.6496  0.182847 -387.036377 -387.028201 -387.027257 -387.068919  32.570 -2004.480864 -2018.014978 -2029.869878 -1862.275402
108337  gdb_108338                CCC12OCC1C1NC21       2.60522    1.636520    1.301350   2.9426   77.70 -0.2264  0.0693  0.2957  1063.6776  0.171323 -403.072030 -403.064013 -403.063069 -403.104410  31.782 -1878.249271 -1890.993979 -1902.255883 -1742.319527
108338  gdb_108339                CCC12OCC1C1OC21       2.86708    1.529750    1.288770   2.7634   74.16 -0.2409  0.0558  0.2967  1059.4237  0.158524 -422.957441 -422.949467 -422.948523 -422.989885  31.043 -1818.614581 -1830.497719 -1841.166627 -1689.462561
108339  gdb_108340                CCC12OCC1N1CC21       2.63984    1.624470    1.298160   0.7909   77.36 -0.2281  0.0561  0.2842  1066.4029  0.171089 -403.072153 -403.064090 -403.063146 -403.104665  31.746 -1878.326455 -1891.042297 -1902.304201 -1742.479541
108340  gdb_108341                CNC12COC1C1NC21       2.64198    1.651740    1.317560   2.9590   74.56 -0.2142  0.0622  0.2765  1033.8509  0.160089 -419.104716 -419.096822 -419.095878 -419.136959  31.083 -1750.155859 -1762.088570 -1772.757478 -1620.517520
108341  gdb_108342                COC12CCC1C1CC21       2.50363    1.682270    1.326860   1.1884   81.18 -0.2234  0.0787  0.3021  1066.7017  0.182771 -387.024539 -387.016378 -387.015433 -387.056955  32.672 -1997.052413 -2010.595939 -2022.450212 -1854.767884
108342  gdb_108343                COC12CCC1C1NC21       2.72367    1.586780    1.296890   1.4593   78.34 -0.2250  0.0713  0.2963  1063.4283  0.171187 -403.065360 -403.057285 -403.056341 -403.097664  31.983 -1874.063786 -1886.772098 -1898.034002 -1738.086351
108343  gdb_108344                COC12CCC1C1OC21       2.77181    1.587920    1.304370   1.0772   74.29 -0.2412  0.0717  0.3130  1043.3005  0.158344 -422.949432 -422.941383 -422.940439 -422.981846  31.280 -1813.588861 -1825.424936 -1836.093844 -1684.418016
108344  gdb_108345                COC12CCC1N1CC21       2.58818    1.687420    1.333360   0.5386   77.62 -0.2192  0.0707  0.2899  1043.8362  0.171003 -403.061503 -403.053418 -403.052474 -403.093985  31.879 -1871.643484 -1884.345521 -1895.607425 -1735.777745
108345  gdb_108346                COC12COC1C1CC21       2.63512    1.691160    1.336780   2.2447   73.93 -0.2371  0.0619  0.2990  1023.0661  0.159004 -422.946043 -422.938143 -422.937198 -422.978337  30.910 -1811.462233 -1823.391807 -1834.060087 -1682.216087
108346  gdb_108347                COC12COC1C1NC21       2.66871    1.691360    1.348360   3.6099   70.82 -0.2329  0.0565  0.2894  1002.4849  0.147321 -438.980833 -438.973030 -438.972086 -439.013098  30.200 -1684.689100 -1695.790362 -1705.866274 -1561.802130
108347  gdb_108348                COC12COC1C1OC21       2.71662    1.692870    1.357090   3.2790   66.78 -0.2397  0.0485  0.2883   982.3861  0.134515 -458.863914 -458.856175 -458.855231 -458.896201  29.463 -1623.592314 -1633.845183 -1643.328099 -1507.456713
108348  gdb_108349                OCC12CCC1C1CC21       2.46496    1.638500    1.288450   1.3566   81.38 -0.2272  0.0739  0.3011  1078.9267  0.183216 -387.029907 -387.021719 -387.020775 -387.062302  32.934 -2000.420881 -2013.947465 -2025.802365 -1858.123175
108349  gdb_108350                OCC12CCC1C1CN21       2.60106    1.604970    1.289380   2.6434   77.68 -0.2312  0.0636  0.2948  1057.5052  0.172225 -403.073546 -403.065744 -403.064800 -403.105643  31.562 -1879.200575 -1892.080197 -1903.342101 -1743.093245
108350  gdb_108351                OCC12CCC1C1NC21       2.67708    1.504870    1.241770   0.9065   77.87 -0.2254  0.0647  0.2901  1083.3964  0.171913 -403.072116 -403.064050 -403.063106 -403.104587  32.082 -1878.303237 -1891.017197 -1902.279101 -1742.430596
108351  gdb_108352                OCC12CCC1C1OC21       2.72670    1.505710    1.249000   1.5964   73.84 -0.2533  0.0572  0.3104  1063.0994  0.159081 -422.956340 -422.948326 -422.947382 -422.988858  31.369 -1817.923693 -1829.781731 -1840.450639 -1688.818109
108352  gdb_108353                OCC12CCC1N1CC21       2.53970    1.634950    1.284660   2.0915   77.23 -0.2235  0.0644  0.2879  1058.2199  0.171702 -403.068515 -403.060510 -403.059566 -403.100747  32.027 -1876.043577 -1888.795815 -1900.057719 -1740.020961
108353  gdb_108354                OCC12COC1C1CC21       2.58957    1.648940    1.297560   2.6098   74.09 -0.2405  0.0665  0.3070  1034.6895  0.159486 -422.952621 -422.944692 -422.943747 -422.984951  31.148 -1815.589987 -1827.501363 -1838.169644 -1686.366432
108354  gdb_108355                OCC12COC1C1CN21       2.72973    1.609290    1.297490   1.4441   70.54 -0.2427  0.0404  0.2831  1015.1208  0.148383 -438.994067 -438.986519 -438.985575 -439.026091  29.812 -1692.993554 -1704.254831 -1714.330743 -1569.955354
108355  gdb_108356                OCC12COC1C1NC21       2.62283    1.649670    1.307020   3.3125   70.86 -0.2254  0.0630  0.2884  1013.9017  0.147897 -438.988726 -438.980916 -438.979972 -439.021006  30.391 -1689.642029 -1700.738898 -1710.814810 -1566.764471
108356  gdb_108357                OCC12COC1C1OC21       2.66984    1.653660    1.318990   3.6949   66.83 -0.2414  0.0546  0.2959   992.3333  0.135155 -458.872454 -458.864729 -458.863785 -458.904728  29.611 -1628.951241 -1639.212895 -1648.695811 -1512.807482
108357  gdb_108358                OCC12OCC1C1CC21       2.59010    1.657670    1.306770   1.3655   74.09 -0.2399  0.0575  0.2974  1033.9909  0.159306 -422.956013 -422.948028 -422.947084 -422.988426  31.330 -1817.718498 -1829.594733 -1840.263641 -1688.547025
108358  gdb_108359                OCC12OCC1C1NC21       2.64343    1.673840    1.312370   2.4504   70.87 -0.2249  0.0546  0.2795  1010.4801  0.147768 -438.991965 -438.984117 -438.983172 -439.024311  30.548 -1691.674530 -1702.747554 -1712.822839 -1568.838388
108359  gdb_108360                OCC12OCC1C1OC21       2.92050    1.548810    1.304920   2.8079   66.90 -0.2478  0.0451  0.2929  1002.5033  0.135585 -458.878671 -458.871104 -458.870160 -458.910860  29.342 -1632.852464 -1643.213265 -1652.696181 -1516.655368
108360  gdb_108361                OCC12OCC1N1CC21       2.66414    1.649480    1.301940   1.4183   70.14 -0.2323  0.0444  0.2768  1015.2446  0.147776 -438.992154 -438.984390 -438.983446 -439.024356  30.391 -1691.793129 -1702.918864 -1712.994776 -1568.866626
108361  gdb_108362                CC1(C)C2CCC12CO       2.23955    1.459370    1.101060   1.3720   86.60 -0.2397  0.0752  0.3149  1231.5435  0.204690 -388.261927 -388.252066 -388.251121 -388.296014  37.913 -2145.672899 -2159.926766 -2172.967031 -1991.065977
108362  gdb_108363                CC1(C)C2COC12CO       2.38919    1.461690    1.131240   1.8887   78.72 -0.2370  0.0739  0.3109  1178.1990  0.181007 -424.185316 -424.175864 -424.174919 -424.218996  36.079 -1961.265574 -1973.998359 -1985.852632 -1819.518194
108363  gdb_108364                CC1(C)C2OCC12CO       2.29582    1.478510    1.107680   2.9804   79.17 -0.2245  0.0691  0.2936  1189.3216  0.180602 -424.177634 -424.167977 -424.167033 -424.211755  36.327 -1956.445050 -1969.049196 -1980.904096 -1814.974401
108364  gdb_108365                CC1(C)N2CCC12CO       2.35112    1.514300    1.145570   2.0792   82.04 -0.2302  0.0766  0.3068  1177.9577  0.193573 -404.306606 -404.297133 -404.296189 -404.340323  36.705 -2025.105202 -2038.713363 -2051.161259 -1876.643476
108365  gdb_108366                CC1(O)C2CCC12CO       2.16088    1.589880    1.202110   2.9031   78.40 -0.2397  0.0620  0.3017  1139.6899  0.181348 -424.190274 -424.180823 -424.179879 -424.224006  36.459 -1964.376764 -1977.110177 -1988.965077 -1822.662014
108366  gdb_108367                CC1(O)C2COC12CO       2.16896    1.661310    1.240070   3.9262   71.32 -0.2335  0.0563  0.2898  1086.0040  0.156969 -460.107374 -460.098048 -460.097104 -460.141208  35.078 -1776.023035 -1787.057153 -1797.726061 -1647.487229
108367  gdb_108368                CC1(O)C2OCC12CO       2.33077    1.492600    1.115200   1.9844   71.52 -0.2267  0.0628  0.2896  1143.3141  0.157040 -460.104359 -460.095026 -460.094082 -460.138064  35.178 -1774.131095 -1785.160821 -1795.829729 -1645.514341
108368  gdb_108369                CCC12CCC1C2(C)C       1.95945    1.536960    1.163640   0.2170   93.03 -0.2376  0.0789  0.3165  1262.1183  0.228160 -352.341325 -352.331264 -352.330319 -352.375595  39.165 -2331.829092 -2347.735190 -2361.961446 -2164.222065
108369  gdb_108370                CCC12CCC1C2(C)O       2.00942    1.565710    1.183080   1.1940   86.03 -0.2351  0.0730  0.3081  1210.5008  0.204178 -388.268215 -388.258307 -388.257362 -388.302514  38.194 -2149.618676 -2163.843050 -2176.883314 -1995.144785
108370  gdb_108371                CCC12COC1C2(C)C       2.01491    1.535470    1.166600   1.8188   85.54 -0.2249  0.0684  0.2933  1222.3979  0.203982 -388.257620 -388.247685 -388.246741 -388.292176  37.645 -2142.970218 -2157.177649 -2170.218541 -1988.657597
108371  gdb_108372                CCC12COC1C2(C)O       2.06600    1.562720    1.183880   0.8084   78.52 -0.2208  0.0657  0.2864  1171.9993  0.180145 -424.182950 -424.173244 -424.172300 -424.217279  36.607 -1959.780888 -1972.354286 -1984.209186 -1818.440761
108372  gdb_108373                CCC12OCC1C2(C)C       2.00282    1.584810    1.212060   1.4847   86.00 -0.2247  0.0752  0.2999  1203.8185  0.204130 -388.262963 -388.253108 -388.252164 -388.297114  37.648 -2146.322998 -2160.580630 -2173.621523 -1991.756237
108373  gdb_108374                CCC12OCC1C2(C)O       2.03802    1.614380    1.228400   2.1056   79.07 -0.2272  0.0701  0.2973  1155.2786  0.180166 -424.187919 -424.178230 -424.177285 -424.222004  36.663 -1962.898980 -1975.483046 -1987.337318 -1821.405741
108374  gdb_108375                COC12CCC1C2(C)C       2.01204    1.658930    1.218290   0.9275   86.04 -0.2296  0.0808  0.3104  1182.7733  0.204044 -388.256730 -388.246848 -388.245903 -388.290737  37.714 -2142.411735 -2156.652424 -2169.692689 -1987.754612
108375  gdb_108376                COC12CCC1C2(C)O       2.06150    1.692510    1.236360   1.9099   78.69 -0.2230  0.0762  0.2992  1131.5561  0.180581 -424.182645 -424.173098 -424.172154 -424.216423  36.386 -1959.589498 -1972.262670 -1984.117570 -1817.903613
108376  gdb_108377                COC12COC1C2(C)C       2.07195    1.658620    1.220380   2.0772   78.62 -0.2277  0.0664  0.2941  1142.9187  0.179883 -424.170367 -424.160637 -424.159693 -424.204431  36.222 -1951.884942 -1964.443280 -1976.298180 -1810.378525
108377  gdb_108378                COC12COC1C2(C)O       2.28763    1.621730    1.179090   0.6909   71.98 -0.2185  0.0643  0.2828  1115.2723  0.156006 -460.090998 -460.081518 -460.080573 -460.125101  35.074 -1765.746948 -1776.684429 -1787.352710 -1637.379941
108378  gdb_108379                 CCC12CCC1C2C#C       2.28039    1.365630    1.082160   1.0239   89.18 -0.2378  0.0518  0.2896  1241.3657  0.181437 -349.902247 -349.892975 -349.892031 -349.936129  35.626 -2056.988935 -2069.835926 -2081.690826 -1915.880358
108379  gdb_108380                 CCC12CCC1C2C#N       2.30459    1.374950    1.092350   4.4230   83.56 -0.2749  0.0333  0.3082  1211.3374  0.171293 -366.011039 -366.002141 -366.001197 -366.044770  33.446 -1976.652722 -1988.845222 -2000.107126 -1841.826766
108380  gdb_108381                 CCC12CCN1C2C#C       2.47702    1.327090    1.086600   1.6326   85.60 -0.2264  0.0322  0.2586  1220.6775  0.169690 -365.940342 -365.931198 -365.930254 -365.974179  34.805 -1932.289719 -1944.327851 -1955.589755 -1797.530278
108381  gdb_108382                 CCC12CCN1C2C#N       2.49999    1.337500    1.097290   3.6648   80.03 -0.2520  0.0112  0.2632  1190.5328  0.159470 -382.046829 -382.038054 -382.037110 -382.080485  32.682 -1850.507098 -1861.887601 -1872.556509 -1722.011453
108382  gdb_108383                 CCC12CNC1C2C#N       2.27736    1.400930    1.089530   5.6848   80.16 -0.2304  0.0355  0.2658  1193.0892  0.159746 -382.040646 -382.031811 -382.030867 -382.074432  32.867 -1846.627210 -1857.970063 -1868.638971 -1718.213141
108383  gdb_108384                 CCC12COC1C2C#C       2.29532    1.388420    1.080600   2.1778   81.96 -0.2296  0.0478  0.2774  1205.2104  0.157243 -385.814126 -385.805047 -385.804103 -385.848063  34.074 -1865.358981 -1876.549349 -1887.218257 -1737.399856
108384  gdb_108385                 CCC12COC1C2C#N       2.31641    1.399100    1.090130   5.1746   76.45 -0.2557  0.0278  0.2834  1175.8180  0.147052 -401.921894 -401.913191 -401.912247 -401.955657  31.925 -1784.380200 -1794.917331 -1804.993243 -1662.689262
108385  gdb_108386                 CCC12OCC1C2C#C       2.38265    1.394720    1.122520   1.7490   82.31 -0.2284  0.0489  0.2773  1184.3054  0.157269 -385.818742 -385.809675 -385.808730 -385.852591  34.117 -1868.255563 -1879.453461 -1890.121741 -1740.241217
108386  gdb_108387                 CCC12OCC1C2C#N       2.40145    1.407470    1.132220   4.9585   76.83 -0.2546  0.0290  0.2837  1154.8073  0.147036 -401.926671 -401.917971 -401.917027 -401.960367  31.988 -1787.377810 -1797.916824 -1807.992736 -1665.644829
108387  gdb_108388                 CNC12CNC1C2C#N       2.33531    1.434980    1.103570   5.6067   77.45 -0.2302  0.0360  0.2662  1155.8123  0.148237 -398.075768 -398.066962 -398.066018 -398.109613  32.461 -1720.062410 -1730.534280 -1740.610192 -1598.062738
108388  gdb_108389                 CNC12COC1C2C#N       2.37380    1.436430    1.103580   5.3027   73.81 -0.2408  0.0284  0.2693  1138.4957  0.135563 -417.956614 -417.947951 -417.947007 -417.990351  31.545 -1657.563141 -1667.236192 -1676.719108 -1542.233262
108389  gdb_108390                 COC12CCC1C2C#C       2.38687    1.421150    1.122200   0.7016   82.28 -0.2299  0.0499  0.2799  1168.3232  0.157367 -385.815983 -385.806917 -385.805973 -385.849723  34.155 -1866.524265 -1877.722791 -1888.391699 -1738.441521
108390  gdb_108391                 COC12CCC1C2C#N       2.41768    1.425740    1.133040   3.4961   76.87 -0.2592  0.0311  0.2903  1139.3172  0.147150 -401.924494 -401.915793 -401.914849 -401.958086  32.007 -1786.011723 -1796.550109 -1806.626021 -1664.213481
108391  gdb_108392                 COC12CNC1C2C#N       2.36437    1.467240    1.127870   4.6961   73.46 -0.2394  0.0327  0.2720  1121.1711  0.135623 -417.953032 -417.944399 -417.943455 -417.986643  31.422 -1655.315404 -1665.007280 -1674.490196 -1539.906458
108392  gdb_108393                 COC12COC1C2C#C       2.38279    1.457660    1.119060   2.0750   75.10 -0.2315  0.0448  0.2763  1132.2588  0.133187 -421.725424 -421.716571 -421.715627 -421.759115  32.601 -1673.364445 -1682.918897 -1692.401813 -1558.365891
108393  gdb_108394                 COC12COC1C2C#N       2.40846    1.464300    1.129510   4.3429   69.82 -0.2596  0.0246  0.2842  1103.8478  0.122928 -437.832822 -437.824326 -437.823381 -437.866386  30.485 -1592.153485 -1601.042778 -1609.932070 -1483.452611
108394  gdb_108395                 OCC12CCC1C2C#C       2.31574    1.366260    1.082190   1.2551   81.96 -0.2459  0.0442  0.2901  1191.7866  0.158230 -385.822961 -385.813987 -385.813043 -385.856632  34.190 -1870.903023 -1882.159280 -1892.828188 -1742.776981
108395  gdb_108396                 OCC12CCC1C2C#N       2.35594    1.362800    1.089420   3.7223   76.44 -0.2741  0.0256  0.2997  1165.0405  0.147990 -401.930754 -401.922137 -401.921193 -401.964280  32.062 -1789.939930 -1800.531026 -1810.606938 -1668.100272
108396  gdb_108397                 OCC12CCN1C2C#C       2.53057    1.319360    1.083650   1.2958   78.42 -0.2347  0.0251  0.2598  1172.9635  0.146412 -401.859571 -401.850707 -401.849763 -401.893235  33.406 -1745.271956 -1755.708059 -1765.783971 -1623.518895
108397  gdb_108398                 OCC12CCN1C2C#N       2.56916    1.320520    1.092870   2.3030   72.93 -0.2604  0.0039  0.2643  1144.8984  0.136092 -417.965155 -417.956637 -417.955693 -417.998691  31.334 -1662.922695 -1672.686735 -1682.169651 -1547.466687
108398  gdb_108399                 OCC12CNC1C2C#N       2.32980    1.387470    1.086760   4.8592   73.14 -0.2359  0.0276  0.2635  1147.0281  0.136427 -417.960471 -417.951918 -417.950974 -417.994059  31.481 -1659.983443 -1669.725520 -1679.208436 -1544.560065
108399  gdb_108400                 OCC12COC1C2C#C       2.33252    1.387580    1.080800   1.3817   74.89 -0.2367  0.0394  0.2761  1155.8860  0.134065 -421.734448 -421.725690 -421.724746 -421.768125  32.603 -1679.027086 -1688.641152 -1698.124068 -1564.019747
108400  gdb_108401                 OCC12COC1C2C#N       2.37186    1.383880    1.087480   4.2645   69.47 -0.2617  0.0193  0.2810  1129.9659  0.123781 -437.841190 -437.832786 -437.831841 -437.874724  30.507 -1597.404481 -1606.351504 -1615.240796 -1488.684781
108401  gdb_108402                 OCC12NCC1C2C#N       2.41726    1.367110    1.104980   4.8952   73.30 -0.2367  0.0283  0.2650  1140.5437  0.136318 -417.962145 -417.953591 -417.952647 -417.995728  31.534 -1661.033893 -1670.775343 -1680.258259 -1545.607378
108402  gdb_108403                 OCC12OCC1C2C#C       2.51131    1.367090    1.075570   0.6516   74.99 -0.2333  0.0443  0.2776  1154.3043  0.134048 -421.737160 -421.728411 -421.727467 -421.770761  32.705 -1680.728891 -1690.348604 -1699.831520 -1565.673861
108403  gdb_108404                 OCC12OCC1C2C#N       2.54074    1.373480    1.083980   3.6671   69.55 -0.2590  0.0250  0.2840  1125.5347  0.123694 -437.844787 -437.836348 -437.835403 -437.878325  30.668 -1599.661631 -1608.586691 -1617.475984 -1490.944441
108404  gdb_108405                 CCC12CCC1C2C=O       1.97777    1.406440    1.001040   3.5215   84.22 -0.2341 -0.0169  0.2173  1286.5591  0.181659 -387.078449 -387.069229 -387.068285 -387.112758  34.445 -2030.881423 -2043.760417 -2055.615318 -1889.784769
108405  gdb_108406                 CCC12CCC1N2C=O       1.95515    1.608410    0.999320   3.9136   81.79 -0.2348  0.0065  0.2413  1240.4925  0.170052 -403.132331 -403.123258 -403.122313 -403.166343  33.548 -1916.088691 -1928.170750 -1939.432026 -1781.183041
108406  gdb_108407                 CCC12CCN1C2C=O       2.54956    1.327330    1.129060   2.3157   80.84 -0.2400 -0.0345  0.2054  1190.3709  0.169864 -403.116187 -403.107097 -403.106153 -403.150263  33.569 -1905.958186 -1918.029577 -1929.291481 -1771.092697
108407  gdb_108408                 CCC12COC1C2C=O       2.01527    1.425300    1.003740   3.6575   76.81 -0.2332 -0.0209  0.2124  1245.2458  0.157535 -422.992410 -422.983403 -422.982459 -423.026685  32.872 -1840.557943 -1851.792864 -1862.461772 -1712.554892
108408  gdb_108409                 CCC12OCC1C2C=O       2.14901    1.387950    1.032770   3.5391   77.22 -0.2328 -0.0198  0.2130  1230.3834  0.157538 -422.997079 -422.988072 -422.987128 -423.031271  32.941 -1843.487783 -1854.722704 -1865.391612 -1715.432648
108409  gdb_108410         C[NH2+]C12COC1[C-]2C=O       2.24413    1.319370    0.970790  11.9434   82.17 -0.1718 -0.0027  0.1691  1248.7683  0.146047 -438.941668 -438.932617 -438.931673 -438.976004  32.576 -1660.112710 -1670.430841 -1680.506753 -1538.525311
108410  gdb_108411                 COC12CCC1C2C=O       2.07205    1.460030    1.037800   2.9424   77.71 -0.2356 -0.0190  0.2166  1212.1010  0.157716 -422.991910 -422.982942 -422.981998 -423.025943  32.911 -1840.244189 -1851.503583 -1862.172491 -1712.089281
108411  gdb_108412         COC12C[NH2+]C1[C-]2C=O       1.79653    1.467720    1.086580   2.9921   76.38 -0.2427 -0.0683  0.1744  1217.7677  0.143925 -439.015748 -439.005428 -439.004484 -439.051680  35.582 -1706.598577 -1716.120398 -1726.196310 -1586.012682
108412  gdb_108413                 OCC12CCC1C2C=O       2.00329    1.408480    1.000950   2.8994   77.07 -0.2425 -0.0248  0.2177  1237.6295  0.158575 -422.998909 -422.990028 -422.989084 -423.032916  32.959 -1844.636124 -1855.950111 -1866.619019 -1716.464901
108413  gdb_108414                 OCC12CCC1N2C=O       2.57135    1.338300    1.061470   2.3745   73.04 -0.2559 -0.0064  0.2496  1166.9829  0.146953 -439.055691 -439.046941 -439.045997 -439.089620  31.927 -1731.663169 -1742.170179 -1752.246091 -1609.820374
108414  gdb_108415                 OCC12CCN1C2C=O       2.58668    1.330320    1.123230   1.6848   73.60 -0.2464 -0.0384  0.2080  1142.7202  0.146591 -439.034421 -439.025564 -439.024619 -439.068499  32.213 -1718.316052 -1728.755920 -1738.831204 -1596.566756
108415  gdb_108416                 OCC12COC1C2C=O       2.04781    1.422560    1.003320   2.5186   69.78 -0.2414 -0.0290  0.2124  1196.7919  0.134360 -458.912512 -458.903835 -458.902891 -458.946504  31.402 -1654.087996 -1663.752262 -1673.235178 -1539.022298
108416  gdb_108417                 OCC12OCC1C2C=O       2.13304    1.414920    1.008450   2.4180   69.85 -0.2377 -0.0248  0.2129  1191.8636  0.134219 -458.915006 -458.906272 -458.905327 -458.949050  31.582 -1655.653004 -1665.281502 -1674.763790 -1540.619936
108417  gdb_108418                 CCC12CC=CC1CO2       2.72990    1.511360    1.204610   1.4495   82.72 -0.2395  0.0208  0.2603  1125.9152  0.183409 -387.093891 -387.085580 -387.084635 -387.126574  32.584 -2040.571417 -2054.020817 -2065.875090 -1898.454433
108418  gdb_108419                 CCC12CCC1C=CC2       2.54764    1.489260    1.164510   0.1433   89.71 -0.2329  0.0285  0.2615  1181.8441  0.207189 -351.166429 -351.157841 -351.156897 -351.199346  34.236 -2222.422897 -2237.476211 -2250.517103 -2067.337813
108419  gdb_108420                 CCC12CCC1N=CO2       2.70719    1.549910    1.222070   1.8180   77.95 -0.2406  0.0228  0.2634  1099.3862  0.172046 -403.164511 -403.156253 -403.155309 -403.197504  31.647 -1936.281931 -1948.875409 -1960.137313 -1800.736849
108420  gdb_108421                 CCC12COC1C=CC2       2.63895    1.498050    1.171290   1.9980   82.07 -0.2387  0.0128  0.2516  1140.9028  0.183560 -387.088028 -387.079706 -387.078762 -387.120812  32.452 -2036.892331 -2050.334829 -2062.189729 -1894.838727
108421  gdb_108422                 COC12CCC1C=CC2       2.58021    1.590190    1.225200   1.0210   83.07 -0.2338  0.0255  0.2593  1109.6860  0.183070 -387.082499 -387.074063 -387.073118 -387.115571  32.793 -2033.422834 -2046.793796 -2058.648069 -1891.549952
108422  gdb_108423                 COC12COC1C=CC2       2.67726    1.601730    1.233390   2.3923   75.52 -0.2424  0.0090  0.2514  1068.1431  0.159356 -423.002293 -422.994146 -422.993202 -423.035028  31.030 -1846.759615 -1858.534193 -1869.203101 -1717.790200
108423  gdb_108424                 OCC12CC=CC1CO2       2.80511    1.531610    1.221300   2.2874   75.44 -0.2472  0.0155  0.2627  1065.8170  0.160450 -423.016783 -423.008876 -423.007931 -423.049262  30.838 -1855.852220 -1867.777401 -1878.445681 -1726.722163
108424  gdb_108425                 OCC12CCC1C=CC2       2.58544    1.517210    1.181880   1.3136   82.91 -0.2328  0.0285  0.2614  1122.3230  0.183705 -387.088173 -387.079766 -387.078822 -387.121080  32.940 -2036.983320 -2050.372480 -2062.227380 -1895.006899
108425  gdb_108426                 OCC12CCC1N=CO2       2.74175    1.570730    1.231250   0.3010   70.72 -0.2474  0.0146  0.2620  1043.9258  0.148938 -439.085856 -439.077962 -439.077018 -439.118593  30.090 -1750.591978 -1761.636136 -1771.712048 -1628.001192
108426  gdb_108427                 OCC12COC1C=CC2       2.67435    1.528410    1.188630   2.3081   75.30 -0.2392  0.0129  0.2520  1081.3429  0.160094 -423.009460 -423.001321 -423.000377 -423.042248  31.151 -1851.256972 -1863.036570 -1873.705478 -1722.320815
108427  gdb_108428                 CCC12CCC1CC2=O       2.20430    1.618300    1.176480   2.7030   82.41 -0.2325 -0.0169  0.2156  1154.0021  0.181812 -387.094170 -387.085145 -387.084201 -387.128280  34.043 -2040.746492 -2053.747851 -2065.602751 -1899.524964
108428  gdb_108429                 CCC12CCC1NC2=O       2.23026    1.643730    1.205200   3.4805   79.10 -0.2380  0.0320  0.2700  1121.7152  0.171504 -403.166505 -403.157789 -403.156845 -403.199851  33.080 -1937.533184 -1949.839263 -1961.101167 -1802.209613
108429  gdb_108430                 CCC12CCC1OC2=N       2.26335    1.649800    1.191840   2.5159   79.68 -0.2574  0.0297  0.2871  1124.7657  0.171285 -403.143608 -403.134996 -403.134052 -403.176884  32.780 -1923.165110 -1935.536450 -1946.798354 -1787.797614
108430  gdb_108431                 CCC12CCC1OC2=O       2.28032    1.654480    1.198370   4.0457   74.55 -0.2649  0.0121  0.2770  1104.7414  0.159325 -423.048091 -423.039622 -423.038678 -423.081328  31.734 -1875.498272 -1887.070793 -1897.739701 -1746.843866
108431  gdb_108432                 CCC12CCN1CC2=O       2.22796    1.655540    1.211830   1.8460   78.76 -0.2310 -0.0276  0.2034  1119.3947  0.170138 -403.128551 -403.119710 -403.118766 -403.162347  33.129 -1913.716707 -1925.944348 -1937.206252 -1778.675516
108432  gdb_108433                 CCC12COC1CC2=O       2.27372    1.627680    1.182030   1.9279   75.24 -0.2436 -0.0282  0.2155  1111.0577  0.157982 -423.014332 -423.005624 -423.004680 -423.047955  32.347 -1854.314195 -1865.736742 -1876.405650 -1725.902009
108433  gdb_108434                 CCC12NCC1OC2=N       2.27198    1.709160    1.201600   3.3232   76.32 -0.2338  0.0239  0.2577  1097.1392  0.159817 -419.177897 -419.169422 -419.168478 -419.210944  32.196 -1796.077595 -1807.645724 -1818.314632 -1666.943773
108434  gdb_108435                 CCC12NCC1OC2=O       2.28405    1.711450    1.210200   4.8796   71.16 -0.2379  0.0070  0.2449  1077.2960  0.147808 -439.082061 -439.073711 -439.072767 -439.115095  31.194 -1748.210581 -1758.968595 -1769.044507 -1625.806166
108435  gdb_108436                 CCC12OCC1CC2=O       2.24186    1.703390    1.212680   3.3855   75.75 -0.2308 -0.0310  0.1997  1098.3055  0.158011 -423.014644 -423.005938 -423.004994 -423.048193  32.404 -1854.509978 -1865.933780 -1876.602688 -1726.051356
108436  gdb_108437                 CCC12OCC1NC2=N       2.26638    1.722030    1.235130   3.6303   77.60 -0.2330  0.0210  0.2540  1086.1069  0.159516 -419.179427 -419.170860 -419.169916 -419.212529  32.503 -1797.037684 -1808.548081 -1819.216989 -1667.938375
108437  gdb_108438                 CCC12OCC1NC2=O       2.25974    1.734640    1.234860   4.0470   72.50 -0.2362  0.0128  0.2490  1068.6176  0.147493 -439.085035 -439.076588 -439.075644 -439.118155  31.503 -1750.076793 -1760.773939 -1770.849851 -1627.726343
108438  gdb_108439                 CCC12OCC1OC2=N       2.30203    1.735570    1.223470   2.8043   73.11 -0.2583  0.0083  0.2666  1070.9521  0.147240 -439.061417 -439.053079 -439.052134 -439.094470  31.189 -1735.256285 -1746.021830 -1756.097114 -1612.863792
108439  gdb_108440                 CCC12OCC1OC2=O       2.31092    1.738710    1.230160   3.9651   67.99 -0.2587 -0.0089  0.2498  1052.0515  0.135235 -458.964725 -458.956514 -458.955570 -458.997772  30.181 -1686.852124 -1696.808809 -1706.291725 -1571.193430
108440  gdb_108441                 CNC12CCC1OC2=N       2.24520    1.726990    1.211260   1.6874   76.52 -0.2253  0.0255  0.2508  1090.9779  0.160101 -419.179375 -419.170843 -419.169899 -419.212605  32.148 -1797.005053 -1808.537414 -1819.206322 -1667.986065
108441  gdb_108442                 CNC12CCC1OC2=O       2.25113    1.729190    1.214670   3.2751   71.41 -0.2273  0.0077  0.2350  1073.1691  0.148103 -439.083375 -439.074981 -439.074037 -439.116567  31.130 -1749.035128 -1759.765532 -1769.841444 -1626.729859
108442  gdb_108443                 CNC12COC1CC2=O       2.24722    1.716450    1.189840   1.2772   72.47 -0.2175 -0.0310  0.1865  1079.6085  0.146789 -439.049020 -439.040402 -439.039458 -439.082600  31.731 -1727.477056 -1738.066898 -1748.142810 -1605.415261
108443  gdb_108444                 COC12CCC1CC2=O       2.21547    1.739050    1.219290   2.1867   75.73 -0.2221 -0.0249  0.1972  1088.8713  0.157725 -423.006931 -422.998089 -422.997145 -423.040897  32.637 -1849.670001 -1861.008461 -1871.677369 -1721.473050
108444  gdb_108445                 COC12CCC1NC2=O       2.23184    1.766910    1.252620   2.9225   72.36 -0.2276  0.0234  0.2510  1056.9755  0.147422 -439.078266 -439.069724 -439.068780 -439.111531  31.652 -1745.829184 -1756.466717 -1766.542629 -1623.569723
108445  gdb_108446                 COC12CCC1OC2=N       2.27568    1.773790    1.243200   1.9841   73.04 -0.2485  0.0208  0.2693  1057.8738  0.147207 -439.055490 -439.047079 -439.046135 -439.088615  31.334 -1731.537039 -1742.256776 -1752.332688 -1609.189727
108446  gdb_108447                 COC12CCC1OC2=O       2.28151    1.780210    1.245180   3.5565   67.94 -0.2491  0.0029  0.2520  1040.1166  0.135179 -458.959019 -458.950721 -458.949777 -458.992171  30.326 -1683.271557 -1693.173649 -1702.656565 -1567.678752
108447  gdb_108448                 COC12CNC1CC2=O       2.25141    1.738620    1.235330   2.5043   72.34 -0.2221 -0.0288  0.1933  1063.1237  0.146350 -439.043609 -439.034889 -439.033945 -439.077356  31.996 -1724.081605 -1734.607441 -1744.683353 -1602.124603
108448  gdb_108449                 COC12COC1CC2=O       2.28534    1.748030    1.223800   0.9267   68.64 -0.2339 -0.0366  0.1972  1046.8819  0.133802 -458.925038 -458.916483 -458.915539 -458.958601  30.973 -1661.948174 -1671.688996 -1681.171912 -1546.613275
108449  gdb_108450                 OCC12CCC1CC2=O       2.32220    1.641410    1.191840   3.2875   75.29 -0.2447 -0.0282  0.2165  1091.1751  0.159037 -423.017009 -423.008494 -423.007550 -423.050501  32.178 -1855.994037 -1867.537693 -1878.206601 -1727.499647
108450  gdb_108451                 OCC12CCC1NC2=O       2.34325    1.668220    1.226490   4.2567   72.01 -0.2513  0.0223  0.2736  1058.0365  0.148638 -439.088954 -439.080704 -439.079760 -439.121873  31.280 -1752.536001 -1763.356766 -1773.432678 -1630.059422
108451  gdb_108452                 OCC12CCC1OC2=N       2.39435    1.670270    1.217580   2.8249   72.67 -0.2598  0.0186  0.2784  1058.4584  0.148570 -439.066876 -439.058807 -439.057862 -439.099596  30.821 -1738.681857 -1749.616201 -1759.691486 -1616.080404
108452  gdb_108453                 OCC12CCC1OC2=O       2.37675    1.679220    1.219190   3.5935   67.52 -0.2743  0.0017  0.2760  1042.9123  0.136382 -458.969334 -458.961299 -458.960355 -459.002207  29.987 -1689.744313 -1699.811439 -1709.294355 -1573.976432
108453  gdb_108454                 OCC12CCN1CC2=O       2.33734    1.684710    1.222110   2.4135   71.72 -0.2394 -0.0391  0.2003  1058.8961  0.147201 -439.049685 -439.041298 -439.040353 -439.083017  31.388 -1727.894350 -1738.629146 -1748.704431 -1605.676932
108454  gdb_108455                 OCC12COC1CC2=O       2.39693    1.648760    1.196800   2.0257   68.22 -0.2557 -0.0401  0.2157  1048.6839  0.135108 -458.936228 -458.928001 -458.927057 -458.969371  30.523 -1668.970000 -1678.916645 -1688.399561 -1553.371547
108455  gdb_108456                 OCC12NCC1NC2=O       2.31915    1.738390    1.234580   4.5906   68.64 -0.2261  0.0201  0.2462  1032.8186  0.136896 -455.123459 -455.115246 -455.114302 -455.156415  30.878 -1625.584027 -1635.538830 -1645.021746 -1509.508040
108456  gdb_108457                 OCC12NCC1OC2=N       2.38178    1.734280    1.227120   3.2860   69.33 -0.2364  0.0143  0.2507  1032.8296  0.136791 -455.100391 -455.092369 -455.091425 -455.133103  30.409 -1611.108650 -1621.183307 -1630.666223 -1494.879550
108457  gdb_108458                 OCC12NCC1OC2=O       2.33352    1.743210    1.225870   4.2218   64.18 -0.2414 -0.0014  0.2400  1020.5370  0.124547 -475.002594 -474.994570 -474.993626 -475.035622  29.624 -1562.011091 -1571.195940 -1580.085860 -1452.717848
108458  gdb_108459                 OCC12OCC1CC2=O       2.26731    1.685670    1.274310   2.7622   68.12 -0.2380 -0.0406  0.1974  1036.6454  0.134834 -458.934783 -458.926413 -458.925469 -458.968223  30.867 -1668.063249 -1677.920160 -1687.403076 -1552.651166
108459  gdb_108460                 OCC12OCC1NC2=N       2.39825    1.734250    1.257230   5.3311   70.58 -0.2435  0.0106  0.2541  1023.9475  0.136513 -455.100531 -455.092464 -455.091520 -455.133070  30.708 -1611.196501 -1621.242920 -1630.725836 -1494.858842
108460  gdb_108461                 OCC12OCC1NC2=O       2.25718    1.730590    1.298850   3.6579   65.01 -0.2430  0.0051  0.2481  1008.7745  0.124166 -475.004934 -474.996775 -474.995831 -475.038027  30.074 -1563.479462 -1572.579597 -1581.469517 -1454.227007
108461  gdb_108462                 OCC12OCC1OC2=N       2.42327    1.749170    1.244010   3.7287   66.07 -0.2590 -0.0034  0.2556  1010.2629  0.124221 -474.981117 -474.973276 -474.972332 -475.013620  29.386 -1548.534080 -1557.833763 -1566.723683 -1438.911395
108462  gdb_108463                 OCC12OCC1OC2=O       2.28854    1.753370    1.302830   3.0908   60.63 -0.2638 -0.0176  0.2462   989.2456  0.111946 -494.884124 -494.876234 -494.875290 -494.917002  28.718 -1499.941038 -1508.321420 -1516.618344 -1397.291233
108463  gdb_108464                  CC1CC2CCC12CO       2.02806    1.585460    1.184250   1.4084   85.23 -0.2584  0.0679  0.3262  1190.7244  0.205483 -388.264917 -388.255416 -388.254472 -388.299284  36.273 -2147.549151 -2162.028921 -2175.069813 -1993.117931
108464  gdb_108465                  CC1CC2COC12CO       2.15816    1.628020    1.257080   2.3299   77.71 -0.2430  0.0583  0.3014  1117.9814  0.182400 -424.194574 -424.185613 -424.184669 -424.228298  34.113 -1967.075053 -1980.115945 -1991.970845 -1825.355283
108465  gdb_108466                  CC1CC2OCC12CO       2.29792    1.427250    1.187120   2.0665   77.60 -0.2406  0.0654  0.3061  1165.4114  0.181973 -424.187977 -424.178848 -424.177904 -424.222059  34.453 -1962.935376 -1975.870846 -1987.725746 -1821.440254
108466  gdb_108467                  CC1NC2COC12CO       2.20692    1.628220    1.261800   2.4183   74.53 -0.2258  0.0565  0.2822  1095.5944  0.170854 -440.234714 -440.225850 -440.224906 -440.268309  33.619 -1843.659093 -1855.871673 -1867.133577 -1708.235748
108467  gdb_108468                  CC1OC2CCC12CO       2.14975    1.553470    1.219810   2.3896   78.16 -0.2353  0.0602  0.2956  1141.7689  0.181693 -424.192044 -424.182845 -424.181900 -424.226134  34.617 -1965.487455 -1978.379000 -1990.233272 -1823.997353
108468  gdb_108469                  CC1OC2CNC12CO       2.08537    1.596360    1.290000   3.6899   74.95 -0.2249  0.0607  0.2857  1108.7651  0.170135 -440.231917 -440.222786 -440.221842 -440.265741  34.141 -1841.903950 -1853.948985 -1865.210889 -1706.624305
108469  gdb_108470                  CC1OC2COC12CO       2.27737    1.601310    1.276480   1.4319   70.80 -0.2492  0.0469  0.2961  1075.2952  0.158234 -460.118779 -460.110017 -460.109073 -460.152413  32.664 -1783.179775 -1794.567808 -1805.236716 -1654.518467
108470  gdb_108471                  CCC12CCC1CC2C       1.99864    1.543490    1.171010   0.1808   91.94 -0.2532  0.0756  0.3289  1248.8656  0.228953 -352.343634 -352.333954 -352.333010 -352.378054  37.551 -2333.278010 -2349.423189 -2363.650073 -2165.765110
108471  gdb_108472                  CCC12CCC1CC2O       2.08581    1.566590    1.199070   1.2861   85.06 -0.2469  0.0716  0.3185  1188.9489  0.205562 -388.270565 -388.261174 -388.260230 -388.304489  36.304 -2151.093322 -2165.642118 -2178.683010 -1996.384115
108472  gdb_108473                  CCC12CCC1OC2C       2.12162    1.521160    1.200910   1.7423   84.84 -0.2347  0.0698  0.3045  1199.8135  0.205049 -388.271613 -388.262187 -388.261243 -388.305810  35.969 -2151.750951 -2166.277785 -2179.318677 -1997.213055
108473  gdb_108474                  CCC12COC1CC2C       1.98394    1.520020    1.245560   1.9515   84.64 -0.2366  0.0760  0.3125  1200.5246  0.205216 -388.265077 -388.255593 -388.254649 -388.299907  35.821 -2147.649553 -2162.139990 -2175.180882 -1993.508869
108474  gdb_108475                  CCC12COC1CC2O       2.16194    1.529400    1.222750   1.0262   77.37 -0.2447  0.0652  0.3099  1148.0507  0.181651 -424.192446 -424.183224 -424.182280 -424.226912  34.607 -1965.739713 -1978.616826 -1990.471726 -1824.485555
108475  gdb_108476                  CCC12COC1CN2C       2.04152    1.685970    1.160760   2.3426   82.20 -0.2053  0.0701  0.2754  1179.9348  0.193363 -404.298150 -404.288864 -404.287920 -404.332076  35.022 -2019.798986 -2033.524491 -2045.972387 -1871.468409
108476  gdb_108477                  CCC12OCC1CC2C       2.13019    1.579870    1.241980   1.5237   84.91 -0.2370  0.0684  0.3053  1177.4975  0.205221 -388.272408 -388.263004 -388.262060 -388.306515  35.866 -2152.249821 -2166.790460 -2179.831352 -1997.655449
108477  gdb_108478                  CCC12OCC1CC2O       2.17071    1.632560    1.242170   2.7105   78.30 -0.2370  0.0585  0.2955  1129.8590  0.181545 -424.192725 -424.183489 -424.182544 -424.226778  34.707 -1965.914788 -1978.783116 -1990.637388 -1824.401469
108478  gdb_108479                  CCC12OCC1OC2C       2.24395    1.570960    1.259090   1.3631   77.93 -0.2412  0.0582  0.2994  1132.8300  0.181219 -424.197730 -424.188583 -424.187639 -424.231568  34.330 -1969.055471 -1981.979646 -1993.834546 -1827.407237
108479  gdb_108480                  CN1CC2OCC12CO       2.20025    1.677800    1.149530   2.5654   75.05 -0.2138  0.0457  0.2595  1121.6008  0.169939 -440.218201 -440.209124 -440.208180 -440.252115  33.727 -1833.297036 -1845.375957 -1856.637861 -1698.073867
108480  gdb_108481                  COC12CCC1CC2C       2.01372    1.646420    1.233190   0.9794   85.05 -0.2344  0.0784  0.3128  1176.5399  0.204923 -388.261249 -388.251746 -388.250802 -388.295723  36.080 -2145.247448 -2159.725963 -2172.766855 -1990.883372
108481  gdb_108482                  COC12CCC1CC2O       2.05730    1.686110    1.235150   1.3698   77.79 -0.2299  0.0634  0.2934  1126.4938  0.181477 -424.187624 -424.178396 -424.177452 -424.221518  34.909 -1962.713865 -1975.587212 -1987.442112 -1821.100771
108482  gdb_108483                  COC12CCC1OC2C       2.14749    1.617650    1.260720   2.1050   78.06 -0.2348  0.0682  0.3030  1129.0477  0.181039 -424.186965 -424.177772 -424.176828 -424.220912  34.486 -1962.300337 -1975.195647 -1987.050547 -1820.720501
108483  gdb_108484                  COC12COC1CC2C       1.97305    1.650600    1.282580   2.2872   77.98 -0.2395  0.0708  0.3103  1135.0171  0.181363 -424.181542 -424.172373 -424.171429 -424.215648  34.267 -1958.897355 -1971.807726 -1983.662626 -1817.417294
108484  gdb_108485                  COC12COC1CC2O       2.16110    1.643630    1.272460   0.7923   70.60 -0.2389  0.0599  0.2988  1080.3031  0.157692 -460.106921 -460.097935 -460.096991 -460.140973  33.125 -1775.738773 -1786.986245 -1797.655153 -1647.339764
108485  gdb_108486                  OCC12CCC1CC2O       2.13683    1.600220    1.219170   2.6752   78.03 -0.2422  0.0587  0.3009  1127.8759  0.182514 -424.193294 -424.184274 -424.183329 -424.226991  34.663 -1966.271841 -1979.275710 -1991.129983 -1824.535128
108486  gdb_108487                  OCC12CCN1CC2O       2.14383    1.618750    1.253370   1.9891   74.13 -0.2125  0.0507  0.2632  1099.3675  0.170900 -440.227674 -440.218763 -440.217819 -440.261413  33.784 -1839.241429 -1851.424516 -1862.686420 -1703.908446
108487  gdb_108488                  OCC12COC1CC2O       2.15841    1.588240    1.210190   1.3092   70.27 -0.2496  0.0509  0.3004  1095.8192  0.158633 -460.113191 -460.104356 -460.103412 -460.147120  33.053 -1779.673255 -1791.015480 -1801.684388 -1651.197062
108488  gdb_108489                  OCC12OCC1CC2O       2.25773    1.596580    1.295750   3.3645   70.40 -0.2439  0.0445  0.2884  1067.0965  0.159146 -460.120649 -460.112086 -460.111142 -460.154217  32.553 -1784.353217 -1795.866125 -1806.535033 -1655.650494
108489  gdb_108490                 CCC12CCC1CC=C2       2.53791    1.456910    1.172880   0.1503   90.29 -0.2334  0.0269  0.2604  1192.1211  0.207217 -351.166746 -351.158111 -351.157167 -351.199806  34.283 -2222.621818 -2237.645638 -2250.686530 -2067.626467
108490  gdb_108491                 CCC12CCC1OC=N2       2.71718    1.520910    1.215670   1.4033   78.15 -0.2417  0.0212  0.2630  1105.8517  0.172066 -403.163027 -403.154764 -403.153819 -403.196080  31.646 -1935.350708 -1947.941048 -1959.202325 -1799.843277
108491  gdb_108492                 CCC12COC1CC=C2       2.66407    1.461100    1.175380   1.7214   83.15 -0.2404  0.0193  0.2597  1151.4606  0.183506 -387.089742 -387.081374 -387.080430 -387.122616  32.525 -2037.967882 -2051.381514 -2063.236414 -1895.970753
108492  gdb_108493                 CCC12OCC1CC=C2       2.71727    1.479130    1.201020   1.7516   83.06 -0.2362  0.0149  0.2510  1139.6063  0.183371 -387.092812 -387.084377 -387.083433 -387.125842  32.668 -2039.894335 -2053.265924 -2065.120824 -1897.995097
108493  gdb_108494                 COC12CCC1CC=C2       2.57786    1.564200    1.238770   0.9062   83.65 -0.2418  0.0182  0.2600  1114.9030  0.183202 -387.083440 -387.075043 -387.074099 -387.116259  32.774 -2034.013320 -2047.408755 -2059.263655 -1891.981678
108494  gdb_108495                 COC12COC1CC=C2       2.70531    1.567320    1.240060   1.8544   76.52 -0.2458  0.0107  0.2565  1075.4953  0.159338 -423.003902 -422.995726 -422.994782 -423.036683  31.068 -1847.769276 -1859.525658 -1870.194566 -1718.828727
108495  gdb_108496                 OCC12CCC1CC=C2       2.55575    1.470780    1.177680   1.5662   82.90 -0.2361  0.0173  0.2535  1138.5503  0.183819 -387.088167 -387.079717 -387.078773 -387.121272  32.993 -2036.979555 -2050.341732 -2062.196632 -1895.127381
108496  gdb_108497                 OCC12CCC1OC=N2       2.73902    1.558020    1.230030   1.9964   70.92 -0.2458  0.0104  0.2562  1045.7143  0.149147 -439.086149 -439.078315 -439.077371 -439.118909  29.891 -1750.775838 -1761.857647 -1771.933559 -1628.199485
108497  gdb_108498                 OCC12COC1CC=C2       2.70040    1.492310    1.191640   2.4498   76.19 -0.2402  0.0210  0.2612  1091.0742  0.160007 -423.010887 -423.002701 -423.001757 -423.043728  31.231 -1852.152427 -1863.902533 -1874.571441 -1723.249528
108498  gdb_108499                 OCC12OCC1CC=C2       2.79943    1.500390    1.212960   2.6415   75.71 -0.2458  0.0103  0.2561  1079.6548  0.160428 -423.015861 -423.007859 -423.006915 -423.048575  30.913 -1855.273657 -1867.139224 -1877.808132 -1726.291064
108499  gdb_108500                  CCC12CCC1CCC2       2.49538    1.383570    1.146670   0.0969   91.32 -0.2703  0.0799  0.3502  1243.9354  0.231160 -352.374073 -352.365166 -352.364222 -352.407344  35.729 -2352.378756 -2369.009000 -2383.235884 -2184.144848
108500  gdb_108501                  CCC12CCC1CCO2       2.54523    1.464660    1.193590   1.2482   84.48 -0.2398  0.0782  0.3180  1179.9822  0.206997 -388.300853 -388.292096 -388.291151 -388.334161  34.338 -2170.099314 -2185.045951 -2198.086216 -2015.003563
108501  gdb_108502                  CCC12CCC1COC2       2.55502    1.417830    1.162840   1.5435   84.31 -0.2467  0.0798  0.3265  1193.2018  0.207349 -388.293812 -388.285062 -388.284118 -388.327373  34.013 -2165.681024 -2180.632053 -2193.672945 -2010.744031
108502  gdb_108503                  CCC12CCC1OCC2       2.60031    1.397910    1.158040   1.4470   84.17 -0.2391  0.0785  0.3176  1196.0278  0.207199 -388.296317 -388.287607 -388.286663 -388.329567  34.204 -2167.252934 -2182.229063 -2195.269955 -2012.120786
108503  gdb_108504                  CCC12CCC1OCO2       2.66201    1.477920    1.205450   1.2680   77.24 -0.2514  0.0781  0.3295  1133.2398  0.183071 -424.226153 -424.217623 -424.216679 -424.259387  32.730 -1986.891159 -2000.202508 -2012.057408 -1844.863910
108504  gdb_108505                  CCC12CCCC1CO2       2.48480    1.488570    1.142670   1.6570   84.41 -0.2398  0.0773  0.3171  1196.1747  0.207192 -388.298791 -388.290003 -388.289059 -388.332301  34.194 -2168.805391 -2183.732575 -2196.773467 -2013.836396
108505  gdb_108506                  CCC12CCOC1CO2       2.79688    1.424630    1.195710   0.9046   77.26 -0.2460  0.0755  0.3215  1138.1649  0.183276 -424.223991 -424.215507 -424.214563 -424.257048  32.657 -1985.534485 -1998.874699 -2010.729599 -1843.396166
108506  gdb_108507                  CCC12COC1CCC2       2.61877    1.389540    1.157600   1.7938   84.20 -0.2412  0.0760  0.3171  1199.3072  0.207505 -388.299487 -388.290860 -388.289916 -388.332503  33.973 -2169.242137 -2184.270350 -2197.311242 -2013.963153
108507  gdb_108508                  CCC12COC1CCO2       2.67464    1.469470    1.204250   0.9389   77.43 -0.2465  0.0754  0.3219  1135.7551  0.183298 -424.224419 -424.215951 -424.215007 -424.257443  32.589 -1985.803059 -1999.153313 -2011.008213 -1843.644032
108508  gdb_108509                  CCC12COC1COC2       2.45291    1.506120    1.146030   1.7649   77.15 -0.2501  0.0669  0.3170  1156.4005  0.183526 -424.211662 -424.203112 -424.202168 -424.245008  32.365 -1977.797926 -1991.096725 -2002.951625 -1835.840958
108509  gdb_108510                  CCC12COCC1CO2       2.73952    1.442220    1.199840   2.2095   77.42 -0.2427  0.0760  0.3187  1137.0154  0.183474 -424.220603 -424.212163 -424.211218 -424.253609  32.423 -1983.408484 -1996.776309 -2008.630581 -1841.238163
108510  gdb_108511                  COC12CCC1CCC2       2.53442    1.471540    1.206830   0.9659   84.60 -0.2387  0.0830  0.3216  1168.7477  0.207120 -388.291457 -388.282764 -388.281820 -388.324588  34.265 -2164.203240 -2179.190037 -2192.230929 -2008.996419
108511  gdb_108512                  COC12CCC1COC2       2.60507    1.505940    1.225590   1.1952   77.65 -0.2424  0.0791  0.3215  1117.8704  0.183233 -424.209586 -424.201084 -424.200140 -424.242709  32.608 -1976.495218 -1989.824136 -2001.679036 -1834.398315
108512  gdb_108513                  COC12CCC1OCC2       2.63939    1.488740    1.218720   2.2261   77.40 -0.2389  0.0792  0.3181  1121.9395  0.183114 -424.212065 -424.203574 -424.202630 -424.245163  32.747 -1978.050813 -1991.386634 -2003.241534 -1835.938222
108513  gdb_108514                  COC12COC1CCC2       2.66628    1.480530    1.220110   2.0607   77.55 -0.2451  0.0725  0.3176  1123.0174  0.183255 -424.215036 -424.206560 -424.205616 -424.248011  32.591 -1979.915142 -1993.260376 -2005.115276 -1837.725367
108514  gdb_108515                  COC12COC1COC2       2.71309    1.524810    1.231860   2.2111   70.59 -0.2489  0.0634  0.3123  1075.3056  0.159342 -460.129655 -460.121397 -460.120453 -460.162574  30.896 -1790.004563 -1801.708861 -1812.377769 -1660.894586
108515  gdb_108516                  OCC12CCC1CCC2       2.52892    1.407130    1.161000   1.3141   84.44 -0.2605  0.0743  0.3348  1184.3040  0.207530 -388.295710 -388.286917 -388.285972 -388.329196  34.502 -2166.872036 -2181.796082 -2194.836347 -2011.887980
108516  gdb_108517                  OCC12CCC1CCO2       2.56214    1.493140    1.205720   2.4792   77.09 -0.2458  0.0760  0.3218  1121.2703  0.183993 -424.223690 -424.215300 -424.214356 -424.256828  32.696 -1985.345605 -1998.744804 -2010.599704 -1843.258114
108517  gdb_108518                  OCC12CCC1COC2       2.35207    1.556720    1.159960   1.9101   77.42 -0.2465  0.0686  0.3151  1135.0616  0.183842 -424.212095 -424.203491 -424.202547 -424.245630  32.791 -1978.069638 -1991.334551 -2003.189451 -1836.231269
108518  gdb_108519                  OCC12CCC1OCC2       2.63788    1.420690    1.172940   1.6286   77.43 -0.2408  0.0703  0.3110  1136.3990  0.183620 -424.217655 -424.209086 -424.208141 -424.251064  32.944 -1981.558588 -1994.845463 -2006.699736 -1839.641152
108519  gdb_108520                  OCC12CCC1OCO2       2.68980    1.499610    1.215710   1.1061   70.00 -0.2573  0.0751  0.3325  1076.1390  0.159987 -460.148035 -460.139852 -460.138908 -460.181120  31.151 -1801.538178 -1813.289539 -1823.958447 -1672.532368
108520  gdb_108521                  OCC12CCCC1CO2       2.54150    1.510200    1.157600   2.4645   77.09 -0.2454  0.0672  0.3126  1135.3689  0.184232 -424.222277 -424.213924 -424.212979 -424.255450  32.458 -1984.458934 -1997.881352 -2009.735624 -1842.393407
108521  gdb_108522                  OCC12CCOC1CO2       2.88029    1.440710    1.210970   0.9955   70.02 -0.2550  0.0628  0.3178  1077.2014  0.160399 -460.146107 -460.138078 -460.137133 -460.178780  30.895 -1800.328341 -1812.176339 -1822.844619 -1671.063997
108522  gdb_108523                  OCC12COC1CCC2       2.65164    1.414350    1.172560   2.3132   77.41 -0.2416  0.0669  0.3085  1139.4607  0.183981 -424.220606 -424.212152 -424.211208 -424.253647  32.693 -1983.410367 -1996.769406 -2008.624306 -1841.262008
108523  gdb_108524                  OCC12COC1CCO2       2.69423    1.496390    1.215840   1.9505   70.17 -0.2539  0.0721  0.3260  1077.4974  0.160244 -460.146294 -460.138182 -460.137238 -460.179166  30.969 -1800.445685 -1812.241599 -1822.910507 -1671.306216
108524  gdb_108525                  OCC12COC1COC2       2.46296    1.549730    1.163240   2.4420   70.36 -0.2502  0.0589  0.3090  1094.9217  0.160101 -460.133190 -460.124861 -460.123916 -460.166466  31.035 -1792.222807 -1803.882552 -1814.550833 -1663.336851
108525  gdb_108526                  OCC12COCC1CO2       2.60163    1.538220    1.173300   2.5975   70.04 -0.2519  0.0587  0.3105  1086.5645  0.160502 -460.138439 -460.130321 -460.129377 -460.171502  30.719 -1795.516602 -1807.308751 -1817.977659 -1666.496987
108526  gdb_108527                CCC12CCC3C1CC23       2.63710    1.610030    1.220240   0.1475   89.04 -0.2755  0.0909  0.3664  1134.9381  0.208244 -351.130041 -351.122048 -351.121104 -351.162409  32.695 -2199.589100 -2215.015781 -2228.056673 -2044.159513
108527  gdb_108528                CCC12CCC3C1OC23       2.67967    1.625730    1.219070   1.9714   81.30 -0.2271  0.0790  0.3061  1100.7462  0.183642 -387.042807 -387.034931 -387.033987 -387.075052  31.661 -2008.515747 -2022.238114 -2034.093014 -1866.123915
108528  gdb_108529                CCC12CCN3C1CC23       2.74341    1.602430    1.229030   1.6308   85.29 -0.2256  0.0856  0.3112  1111.6005  0.196360 -367.161714 -367.153809 -367.152865 -367.194029  32.045 -2070.860021 -2085.452743 -2097.900639 -1921.774550
108529  gdb_108530                CCC12COC3C1CC23       2.70930    1.630420    1.238900   1.6407   81.40 -0.2339  0.0801  0.3141  1087.6500  0.184131 -387.051223 -387.043481 -387.042537 -387.083419  31.264 -2013.796863 -2027.603316 -2039.458216 -1871.374283
108530  gdb_108531                CCC12COC3C1NC23       2.73510    1.640640    1.238740   0.2564   77.94 -0.2356  0.0772  0.3128  1069.2317  0.172624 -403.084729 -403.077078 -403.076134 -403.116820  30.574 -1886.218008 -1899.192384 -1910.454288 -1750.106913
108531  gdb_108532                CCC12COC3C1OC23       2.75212    1.641710    1.235680   1.5795   73.86 -0.2367  0.0697  0.3065  1055.0951  0.159515 -422.960596 -422.952979 -422.952035 -422.992672  30.172 -1820.594372 -1832.701530 -1843.370438 -1691.211429
108532  gdb_108533                CCC12OCC3C1CC23       2.70979    1.692020    1.274870   1.2362   81.94 -0.2329  0.0956  0.3285  1072.6987  0.183971 -387.055953 -387.048202 -387.047258 -387.088067  31.318 -2016.764980 -2030.565786 -2042.420686 -1874.290944
108533  gdb_108534                CCC12OCC3C1OC23       2.74546    1.704190    1.270730   1.2275   74.42 -0.2352  0.0738  0.3090  1040.3647  0.159392 -422.965033 -422.957404 -422.956460 -422.997082  30.233 -1823.378629 -1835.478258 -1846.147166 -1693.978743
108534  gdb_108535                COC12CCC3C1CC23       2.71712    1.739230    1.289760   1.1370   82.02 -0.2457  0.0938  0.3394  1055.3378  0.184217 -387.048521 -387.040731 -387.039786 -387.080719  31.189 -2012.101333 -2025.877666 -2037.731939 -1869.680008
108535  gdb_108536                COC12CCC3C1OC23       2.74809    1.747700    1.285650   2.7338   74.37 -0.2230  0.0755  0.2985  1025.2552  0.159521 -422.954678 -422.946936 -422.945992 -422.987122  30.162 -1816.880773 -1828.909493 -1839.578402 -1687.728754
108536  gdb_108537                COC12CCN3C1CC23       2.81826    1.733230    1.296760   1.8403   78.51 -0.2256  0.0873  0.3129  1033.3344  0.172354 -403.079577 -403.071876 -403.070932 -403.111717  30.517 -1882.985082 -1895.928082 -1907.189986 -1746.904735
108537  gdb_108538                COC12COC3C1CC23       2.78580    1.760350    1.311180   1.4621   74.45 -0.2390  0.0798  0.3188  1009.0186  0.160205 -422.966659 -422.959102 -422.958158 -422.998790  29.706 -1824.398959 -1836.543768 -1847.212676 -1695.050529
108538  gdb_108539                COC12COC3C1NC23       3.05488    1.737850    1.288900   1.0925   71.06 -0.2364  0.0690  0.3054   988.0021  0.148687 -438.997421 -438.990004 -438.989060 -439.029328  29.108 -1695.098219 -1706.441700 -1716.517612 -1571.986601
108539  gdb_108540                COC12COC3C1OC23       2.81652    1.762570    1.303230   1.9978   67.00 -0.2320  0.0609  0.2929   981.1455  0.135380 -458.870148 -458.862654 -458.861710 -458.902435  28.692 -1627.504205 -1637.910814 -1647.393730 -1511.368604
108540  gdb_108541                OCC12CCC3C1CC23       2.67333    1.647010    1.237160   1.2428   82.26 -0.2626  0.0743  0.3369  1077.2059  0.184725 -387.050820 -387.043028 -387.042084 -387.083017  31.430 -2013.543977 -2027.319054 -2039.173954 -1871.122024
108541  gdb_108542                OCC12CCC3C1CN23       2.71948    1.724190    1.315090   2.4323   78.14 -0.2341  0.0767  0.3108  1023.4575  0.173673 -403.083598 -403.076172 -403.075228 -403.115370  30.267 -1885.508295 -1898.623861 -1909.885765 -1749.197025
108542  gdb_108543                OCC12CCC3C1OC23       2.71017    1.642410    1.228730   1.5971   73.99 -0.2316  0.0679  0.2996  1046.8672  0.160321 -422.963572 -422.955928 -422.954984 -422.995662  30.373 -1822.461839 -1834.552054 -1845.220962 -1693.087680
108543  gdb_108544                OCC12CCN3C1CC23       2.78629    1.636340    1.244600   2.4513   78.55 -0.2265  0.0683  0.2948  1054.3414  0.172815 -403.081970 -403.074251 -403.073306 -403.114169  30.792 -1884.486711 -1897.418416 -1908.679693 -1748.443387
108544  gdb_108545                OCC12COC3C1CC23       2.74284    1.648760    1.246550   1.9571   74.22 -0.2388  0.0631  0.3019  1034.3479  0.160838 -422.972116 -422.964652 -422.963708 -423.004013  29.928 -1827.823275 -1840.026443 -1850.695351 -1698.328008
108545  gdb_108546                OCC12COC3C1NC23       2.76830    1.656970    1.247650   1.4604   70.69 -0.2395  0.0648  0.3043  1015.9501  0.149328 -439.005603 -438.998196 -438.997251 -439.037525  29.268 -1700.232498 -1711.582253 -1721.657538 -1577.130292
108546  gdb_108547                OCC12COC3C1OC23       2.78622    1.655990    1.243600   0.2298   66.68 -0.2415  0.0585  0.3000  1002.3509  0.136178 -458.880903 -458.873520 -458.872576 -458.912826  28.880 -1634.253064 -1644.729327 -1654.212243 -1517.889050
108547  gdb_108548                OCC12OCC3C1CC23       2.75532    1.722810    1.285730   2.3667   74.62 -0.2452  0.0906  0.3357  1017.3524  0.161115 -422.977664 -422.970360 -422.969416 -423.009303  29.625 -1831.304695 -1843.608264 -1854.277172 -1701.647531
108548  gdb_108549                OCC12OCC3C1NC23       2.77157    1.733620    1.285190   3.3489   71.18 -0.2377  0.0770  0.3146   999.5400  0.149547 -439.009268 -439.002018 -439.001074 -439.040923  29.020 -1702.532318 -1713.980593 -1724.056505 -1579.262568
108549  gdb_108550                OCC12OCC3C1OC23       2.78489    1.732890    1.281690   2.7752   67.14 -0.2403  0.0637  0.3040   985.6264  0.136367 -458.885552 -458.878313 -458.877369 -458.917257  28.639 -1637.170353 -1647.736978 -1657.219894 -1520.669543
108550  gdb_108551                CCC12CCC3CC1C23       3.11875    1.359100    1.187090   0.2103   88.34 -0.2453  0.0915  0.3368  1175.5609  0.208064 -351.147951 -351.139811 -351.138866 -351.180309  33.178 -2210.827786 -2226.162224 -2239.202488 -2055.391924
108551  gdb_108552                CCC12CCC3OC1C23       3.24746    1.369860    1.207140   1.7304   80.90 -0.2193  0.0888  0.3081  1129.8773  0.183825 -387.065139 -387.057186 -387.056242 -387.097490  31.783 -2022.529278 -2036.203327 -2048.058227 -1880.203962
108552  gdb_108553                CCC12COC3CC1C23       3.22037    1.381400    1.207720   1.6885   81.02 -0.2346  0.0872  0.3218  1126.6699  0.183994 -387.067700 -387.059763 -387.058819 -387.100042  31.665 -2024.136329 -2037.820417 -2049.675317 -1881.805365
108553  gdb_108554                CCC12COC3CN1C23       3.27452    1.420910    1.243240   0.6057   77.35 -0.2303  0.0823  0.3126  1089.7174  0.172339 -403.105310 -403.097519 -403.096574 -403.137575  30.831 -1899.132771 -1912.019295 -1923.280572 -1763.130863
108554  gdb_108555                CCC12OCC3CC1C23       3.22823    1.427290    1.251160   1.4234   81.49 -0.2215  0.0940  0.3155  1108.3385  0.183901 -387.069145 -387.061248 -387.060304 -387.101379  31.669 -2025.043079 -2038.752268 -2050.607168 -1882.644344
108555  gdb_108556                CCC12OCC3OC1C23       3.35338    1.438020    1.266740   2.0152   74.27 -0.2136  0.0779  0.2915  1065.9078  0.159473 -422.981446 -422.973736 -422.972792 -423.013655  30.300 -1833.677934 -1845.726735 -1856.395643 -1704.378450
108556  gdb_108557                COC12CCC3CC1C23       3.20744    1.448570    1.244770   0.9139   81.36 -0.2368  0.0922  0.3290  1097.5881  0.184006 -387.060060 -387.052137 -387.051193 -387.092257  31.695 -2019.342160 -2033.035034 -2044.889934 -1876.920207
108557  gdb_108558                COC12CCC3OC1C23       3.34321    1.459040    1.266020   0.9563   73.88 -0.2151  0.0832  0.2984  1052.7632  0.159775 -422.976037 -422.968315 -422.967371 -423.008150  30.305 -1830.283738 -1842.325008 -1852.993916 -1700.924013
108558  gdb_108559                COC12CCN3CC1C23       3.36510    1.455000    1.258780   1.9093   77.77 -0.2172  0.0879  0.3051  1069.0771  0.172415 -403.090385 -403.082644 -403.081700 -403.122449  30.736 -1889.767199 -1902.685099 -1913.947003 -1753.639161
108559  gdb_108560                COC12COC3CC1C23       3.31826    1.471800    1.265660   1.7350   74.12 -0.2383  0.0778  0.3161  1049.9242  0.159846 -422.977660 -422.969921 -422.968977 -423.009875  30.221 -1831.302185 -1843.332788 -1854.001696 -1702.006466
108560  gdb_108561                OCC12CCC3CC1C23       3.16687    1.367460    1.191560   1.6785   81.04 -0.2525  0.0805  0.3330  1120.4694  0.184916 -387.069934 -387.062102 -387.061158 -387.102078  31.730 -2025.538184 -2039.288161 -2051.143061 -1883.082973
108561  gdb_108562                OCC12CCC3CC1N23       3.14659    1.482820    1.263340   2.2697   77.14 -0.2378  0.0820  0.3199  1060.5651  0.173679 -403.120056 -403.112445 -403.111500 -403.152059  30.587 -1908.386018 -1921.385495 -1932.646771 -1772.219703
108562  gdb_108563                OCC12CCC3CN1C23       3.23023    1.420920    1.240440   2.4936   77.27 -0.2308  0.0858  0.3165  1076.6470  0.173489 -403.110664 -403.103033 -403.102088 -403.142843  30.649 -1902.492454 -1915.479380 -1926.740657 -1766.436580
108563  gdb_108564                OCC12CCC3OC1C23       3.31377    1.385630    1.218750   2.9066   74.19 -0.2209  0.0693  0.2902  1073.2801  0.160327 -422.985104 -422.977353 -422.976408 -423.017365  30.482 -1835.973362 -1847.996435 -1858.664715 -1706.706508
108564  gdb_108565                OCC12CCN3CC1C23       3.32580    1.369040    1.201100   0.9638   77.48 -0.2224  0.0762  0.2986  1093.3154  0.173286 -403.100639 -403.092963 -403.092019 -403.132692  30.805 -1896.201676 -1909.160364 -1920.422269 -1760.066736
108565  gdb_108566                OCC12COC3CC1C23       3.28502    1.398660    1.220190   2.4506   74.35 -0.2356  0.0681  0.3037  1069.5450  0.160609 -422.987945 -422.980241 -422.979297 -423.020160  30.317 -1837.756115 -1849.808681 -1860.477589 -1708.460396
108566  gdb_108567                OCC12COC3CN1C23       3.32914    1.439270    1.257800   1.5009   70.07 -0.2396  0.0745  0.3140  1031.1646  0.149327 -439.027598 -439.020175 -439.019231 -439.059682  29.199 -1714.034558 -1725.374274 -1735.450186 -1591.034009
108567  gdb_108568                OCC12OCC3CC1C23       3.28642    1.440870    1.257720   2.5445   74.15 -0.2325  0.0847  0.3172  1053.2408  0.160838 -422.990609 -422.983048 -422.982104 -423.022671  30.106 -1839.427799 -1851.570099 -1862.239007 -1710.036071
108568  gdb_108569                OCC12OCC3OC1C23       3.41616    1.451080    1.273420   2.7518   66.96 -0.2226  0.0704  0.2930  1011.1138  0.136419 -458.902283 -458.894938 -458.893994 -458.934225  28.718 -1647.669207 -1658.169315 -1667.652231 -1531.317115
108569  gdb_108570                  CC1C2CCCC12CO       2.33249    1.326890    1.145840   1.2674   85.41 -0.2525  0.0762  0.3287  1233.5694  0.206624 -388.290682 -388.281120 -388.280176 -388.324960  36.127 -2163.716920 -2178.158413 -2191.199305 -2009.229852
108570  gdb_108571                  CC1C2CCOC12CO       2.32117    1.448310    1.189190   2.5092   78.05 -0.2384  0.0738  0.3122  1162.9823  0.182827 -424.214079 -424.204982 -424.204038 -424.247936  34.296 -1979.314616 -1992.270166 -2004.125067 -1837.678304
108571  gdb_108572                  CC1C2COCC12CO       2.45769    1.352400    1.176390   2.5699   78.57 -0.2427  0.0691  0.3118  1172.7940  0.182896 -424.213305 -424.204191 -424.203247 -424.246978  34.317 -1978.828924 -1991.773807 -2003.628707 -1837.077151
108572  gdb_108573                  CC1C2OCCC12CO       2.36780    1.459360    1.160760   2.5615   78.30 -0.2298  0.0704  0.3002  1163.4966  0.182391 -424.209594 -424.200315 -424.199371 -424.243630  34.571 -1976.500238 -1989.341582 -2001.196482 -1834.976251
108573  gdb_108574                  CC1C2OCOC12CO       2.52035    1.502400    1.203050   0.8138   70.76 -0.2488  0.0748  0.3236  1102.2515  0.158615 -460.135022 -460.126102 -460.125158 -460.168820  32.792 -1793.372404 -1804.661291 -1815.330199 -1664.814007
108574  gdb_108575                  CC1N2CCCC12CO       2.40626    1.429740    1.195770   2.1225   81.03 -0.2251  0.0745  0.2996  1170.2124  0.195328 -404.333653 -404.324427 -404.323483 -404.367653  34.962 -2042.077438 -2055.840593 -2068.288489 -1893.793297
108575  gdb_108576                  CCC12CCCC1C2C       2.30491    1.311610    1.134400   0.0986   92.12 -0.2482  0.0796  0.3277  1290.3124  0.230089 -352.369793 -352.360057 -352.359113 -352.404099  37.419 -2349.693018 -2365.803056 -2380.029940 -2182.108582
108576  gdb_108577                  CCC12CCCC1C2O       2.46691    1.306830    1.162260   1.3335   84.90 -0.2377  0.0666  0.3043  1231.7936  0.206779 -388.295967 -388.286687 -388.285742 -388.329615  36.014 -2167.033306 -2181.651755 -2194.692020 -2012.150907
108577  gdb_108578                  CCC12CCOC1C2C       2.35543    1.371700    1.132870   1.4940   85.01 -0.2303  0.0830  0.3133  1237.6134  0.205739 -388.288357 -388.278851 -388.277907 -388.322581  35.886 -2162.257962 -2176.734595 -2189.775487 -2007.737008
108578  gdb_108579                  CCC12CCOC1C2O       2.52400    1.365770    1.156240   1.8847   77.48 -0.2330  0.0789  0.3119  1181.3103  0.182803 -424.213303 -424.204440 -424.203496 -424.246676  34.123 -1978.827669 -1991.930057 -2003.784957 -1836.887643
108579  gdb_108580                  CCC12COCC1C2C       2.43089    1.335570    1.163700   1.5667   85.21 -0.2418  0.0811  0.3229  1229.4306  0.206262 -388.292771 -388.283427 -388.282482 -388.326597  35.670 -2165.027787 -2179.606076 -2192.646340 -2010.257084
108580  gdb_108581                  CCC12COCC1C2O       2.58676    1.331720    1.192620   2.2303   77.61 -0.2328  0.0772  0.3100  1173.0568  0.183298 -424.217731 -424.208977 -424.208033 -424.250998  33.835 -1981.606279 -1994.777065 -2006.631965 -1839.599737
108581  gdb_108582                  CCC12COCC1N2C       2.57296    1.358970    1.201070   0.7889   82.02 -0.2189  0.0832  0.3021  1185.6373  0.194346 -404.327171 -404.317952 -404.317008 -404.360938  34.845 -2038.009925 -2051.777472 -2064.225368 -1889.579574
108582  gdb_108583                  CCC12OCCC1C2C       2.30859    1.430810    1.178540   1.2908   85.33 -0.2287  0.0794  0.3081  1218.6448  0.205893 -388.292233 -388.282796 -388.281852 -388.326264  35.875 -2164.690187 -2179.210118 -2192.251010 -2010.048124
108583  gdb_108584                  CCC12OCCC1C2O       2.45209    1.426290    1.214670   1.8760   77.78 -0.2329  0.0743  0.3072  1158.4055  0.182748 -424.217787 -424.208892 -424.207948 -424.251224  34.200 -1981.641419 -1994.723727 -2006.578627 -1839.741554
108584  gdb_108585                  CCC12OCOC1C2C       2.41331    1.449980    1.188700   1.2187   78.07 -0.2402  0.0839  0.3241  1170.1292  0.181655 -424.213209 -424.203913 -424.202969 -424.247360  34.366 -1978.768683 -1991.599359 -2003.454259 -1837.316859
108585  gdb_108586                  CCC12OCOC1C2O       2.50658    1.456130    1.219360   2.3529   70.64 -0.2314  0.0747  0.3061  1114.4693  0.158486 -460.133411 -460.124693 -460.123749 -460.166772  32.762 -1792.361487 -1803.777131 -1814.446039 -1663.528869
108586  gdb_108587                  CN1C2CCCC12CO       2.51736    1.344160    1.179390   1.9824   81.38 -0.2222  0.0727  0.2949  1186.1119  0.195000 -404.328171 -404.318795 -404.317851 -404.362617  35.089 -2038.637434 -2052.306463 -2064.754359 -1890.633161
108587  gdb_108588                  CN1C2COCC12CO       2.62098    1.371190    1.207610   1.4081   74.70 -0.2263  0.0709  0.2973  1129.4621  0.171167 -440.249080 -440.240115 -440.239171 -440.282961  33.355 -1852.673887 -1864.823089 -1876.084993 -1717.430010
108588  gdb_108589                  COC12CCCC1C2C       2.34220    1.398540    1.182930   1.0453   85.22 -0.2362  0.0790  0.3152  1213.8703  0.205844 -388.284386 -388.274777 -388.273833 -388.318743  36.015 -2159.766124 -2174.178123 -2187.219015 -2005.328629
108589  gdb_108590                  COC12CCCC1C2O       2.50374    1.398000    1.221780   0.9618   78.16 -0.2378  0.0668  0.3047  1152.4171  0.182605 -424.209949 -424.200866 -424.199922 -424.243435  34.571 -1976.723003 -1989.687339 -2001.542239 -1834.853886
108590  gdb_108591                  COC12CCOC1C2C       2.38594    1.468050    1.182650   1.9143   78.22 -0.2328  0.0843  0.3171  1162.3558  0.181691 -424.201215 -424.191970 -424.191026 -424.235098  34.409 -1971.242340 -1984.105019 -1995.959919 -1829.622344
108591  gdb_108592                  COC12CCOC1C2O       2.56020    1.460130    1.207810   1.4314   70.71 -0.2296  0.0731  0.3027  1106.0863  0.158666 -460.125137 -460.116472 -460.115527 -460.158341  32.698 -1787.169477 -1798.618379 -1809.286660 -1658.238341
108592  gdb_108593                  COC12COCC1C2C       2.47512    1.423520    1.213590   1.3178   78.28 -0.2449  0.0827  0.3275  1153.7350  0.182070 -424.205016 -424.195837 -424.194893 -424.238710  34.267 -1973.627502 -1986.531597 -1998.386497 -1831.888906
108593  gdb_108594                  COC12COCC1C2O       2.63961    1.418400    1.242650   1.2597   70.68 -0.2294  0.0666  0.2960  1098.0737  0.159137 -460.128845 -460.120268 -460.119324 -460.161970  32.439 -1789.496281 -1801.000403 -1811.669311 -1660.515571
108594  gdb_108595                  OCC12CCCC1C2O       2.48452    1.320730    1.173220   2.5447   77.73 -0.2472  0.0650  0.3122  1174.7405  0.183541 -424.218220 -424.209234 -424.208290 -424.251650  34.595 -1981.913130 -1994.938335 -2006.793235 -1840.008873
108595  gdb_108596                  OCC12CCOC1C2O       2.53903    1.376110    1.158970   0.9634   70.37 -0.2412  0.0736  0.3148  1127.5938  0.159575 -460.135191 -460.126624 -460.125680 -460.168357  32.700 -1793.478453 -1804.988850 -1815.657758 -1664.523471
108596  gdb_108597                  OCC12COCC1C2O       2.61401    1.342230    1.198250   1.7366   70.46 -0.2407  0.0696  0.3103  1117.8652  0.160066 -460.139669 -460.131234 -460.130290 -460.172668  32.384 -1796.288438 -1807.881667 -1818.550575 -1667.228662
108597  gdb_108598                  OCC12OCCC1C2O       2.47512    1.429030    1.211730   0.9955   70.45 -0.2358  0.0624  0.2982  1109.3107  0.159515 -460.137029 -460.128411 -460.127467 -460.170275  32.826 -1794.631814 -1806.110209 -1816.779117 -1665.727033
108598  gdb_108599                  OCC12OCOC1C2O       2.55153    1.475320    1.204990   1.0525   63.36 -0.2327  0.0581  0.2908  1066.0194  0.135103 -496.052154 -496.043645 -496.042701 -496.085485  31.508 -1605.038755 -1614.807815 -1624.290731 -1489.302250
108599  gdb_108600                CC1=C(CCC1=O)CO       2.68256    1.303770    0.896710   5.0284   80.98 -0.2314 -0.0328  0.1986  1278.2379  0.157842 -423.070492 -423.060761 -423.059816 -423.106260  34.236 -1889.555101 -1900.335705 -1911.003986 -1762.488921
108600  gdb_108601                CC1=C(CNC1=O)CO       2.82149    1.288080    0.901990   5.4588   76.59 -0.2365 -0.0136  0.2228  1253.5101  0.146684 -439.135349 -439.125529 -439.124585 -439.171727  33.929 -1781.649281 -1791.484857 -1801.560769 -1661.343255
108601  gdb_108602                CC1=C(CO)COC1=N       2.85490    1.291710    0.905150   4.7334   78.88 -0.2344 -0.0164  0.2180  1253.9957  0.146954 -439.110657 -439.101282 -439.100338 -439.145969  33.198 -1766.154828 -1776.269646 -1786.345558 -1645.179878
108602  gdb_108603                CC1=C(COC1=O)CO       2.86739    1.291740    0.905840   6.1129   72.83 -0.2601 -0.0295  0.2305  1233.0310  0.134753 -459.013415 -459.004133 -459.003189 -459.049015  32.239 -1717.405537 -1726.690160 -1736.173076 -1603.348873
108603  gdb_108604              CCC1=C(C)C(=N)OC1       2.78513    1.220280    0.912560   3.5255   86.03 -0.2341 -0.0168  0.2173  1325.9580  0.170721 -403.193845 -403.184343 -403.183399 -403.228809  34.391 -1954.689280 -1966.502137 -1977.764041 -1820.381019
108604  gdb_108605              CCC1=C(C(=O)CC1)C       2.63943    1.214250    0.901740   3.7534   88.10 -0.2296 -0.0318  0.1977  1352.2221  0.181572 -387.152842 -387.142899 -387.141954 -387.188902  35.466 -2077.563700 -2089.989006 -2101.843278 -1937.565814
108605  gdb_108606              CCC1=C(C(=O)NC1)C       2.77370    1.209000    0.906990   4.1965   83.62 -0.2364 -0.0132  0.2232  1326.9540  0.170343 -403.218450 -403.208436 -403.207492 -403.255141  35.153 -1970.129139 -1981.620711 -1992.882615 -1836.904586
108606  gdb_108607              CCC1=C(C(=O)OC1)C       2.79329    1.219840    0.913940   5.0747   79.83 -0.2610 -0.0299  0.2311  1304.6755  0.158524 -423.096312 -423.086898 -423.085954 -423.131519  33.429 -1905.757383 -1916.736908 -1927.405816 -1778.339171
108607  gdb_108608              CNC1=C(C)C(=N)OC1       2.96068    1.242750    0.894840   5.2249   85.32 -0.1983  0.0053  0.2036  1303.6125  0.159463 -419.239365 -419.229855 -419.228911 -419.273969  34.129 -1834.649318 -1845.567975 -1856.236883 -1706.492528
108608  gdb_108609                CC1=C(CCC1=O)NC       2.86237    1.217330    0.874000   6.0016   88.16 -0.2016 -0.0041  0.1975  1338.5623  0.170730 -403.205609 -403.195784 -403.194840 -403.240640  35.090 -1962.071296 -1973.681467 -1984.943371 -1827.805078
108609  gdb_108610                CC1=C(CNC1=O)NC       2.96970    1.228590    0.885970   5.8902   82.82 -0.2001  0.0059  0.2060  1306.1434  0.159431 -419.264553 -419.254796 -419.253852 -419.299375  34.776 -1850.455015 -1861.218677 -1871.887585 -1722.435021
108610  gdb_108611                CC1=C(COC1=O)NC       2.97926    1.241330    0.893120   6.9735   79.09 -0.2137 -0.0063  0.2075  1283.9590  0.147261 -439.144607 -439.135152 -439.134208 -439.179385  33.234 -1787.458759 -1797.523376 -1807.599288 -1666.148719
108611  gdb_108612                 CC1=C(CO)CCC1O       2.53579    1.158610    0.890510   0.7188   82.03 -0.2364  0.0119  0.2483  1357.3184  0.181879 -424.240540 -424.230622 -424.229678 -424.275607  36.533 -1995.919131 -2008.359497 -2020.214397 -1855.042106
108612  gdb_108613                 CC1CCC(CO)=C1C       2.52439    1.173610    0.899530   1.7675   89.13 -0.2268  0.0211  0.2479  1392.7093  0.205248 -388.314169 -388.303949 -388.303005 -388.349399  37.846 -2178.455224 -2192.483816 -2205.524708 -2024.565545
108613  gdb_108614                 CC1OCC(CO)=C1C       2.69509    1.170840    0.885830   2.3914   82.58 -0.2270  0.0126  0.2396  1361.4618  0.180976 -424.236517 -424.226457 -424.225513 -424.271839  36.346 -1993.394663 -2005.745922 -2017.600822 -1852.677652
108614  gdb_108615               CCC1=C(C)C(C)CC1       2.63133    1.135520    0.859140   0.1781   96.94 -0.2148  0.0364  0.2512  1481.2357  0.228585 -352.393490 -352.383050 -352.382105 -352.428869  39.148 -2364.563099 -2380.231371 -2394.457627 -2197.651980
108615  gdb_108616               CCC1=C(C)C(C)OC1       2.66431    1.168680    0.886980   1.8100   89.98 -0.2189  0.0274  0.2462  1417.5402  0.204203 -388.316112 -388.305707 -388.304762 -388.351921  37.754 -2179.674474 -2193.586976 -2206.627241 -2026.148122
108616  gdb_108617               CCC1=C(C)C(O)CC1       2.67132    1.145010    0.864810   1.2414   89.84 -0.2205  0.0305  0.2509  1424.5796  0.204872 -388.318809 -388.308474 -388.307530 -388.354280  38.077 -2181.366866 -2195.323294 -2208.364186 -2027.628416
108617  gdb_108618               CC1=C(CO)C2CC1C2       2.71266    1.373430    1.072890   1.3998   85.71 -0.2012  0.0330  0.2341  1203.6143  0.182878 -387.059291 -387.050425 -387.049481 -387.093038  33.770 -2018.859605 -2031.960738 -2043.815638 -1877.410292
108618  gdb_108619               CC1=C(CO)C2CC1O2       2.76081    1.368530    1.076430   0.7897   77.25 -0.2204  0.0075  0.2278  1167.2703  0.159108 -422.976946 -422.968454 -422.967510 -423.010203  32.240 -1830.854144 -1842.412232 -1853.081140 -1702.212289
108619  gdb_108620               CCC1=C(C)C2CC1C2       2.26990    1.459740    1.092430   0.1627   92.81 -0.2024  0.0296  0.2320  1255.3709  0.206546 -351.140838 -351.131829 -351.130884 -351.174518  34.981 -2206.364315 -2221.153447 -2234.193711 -2051.758020
108620  gdb_108621               CCC1=C(C)C2CC1O2       2.29659    1.472940    1.093780   1.9548   84.86 -0.2145  0.0154  0.2300  1219.2361  0.182179 -387.057313 -387.048401 -387.047457 -387.091110  33.769 -2017.618393 -2030.690660 -2042.545560 -1876.200454
108621  gdb_108622               CC1=C(CO)CC2CC12       2.37939    1.372330    1.021650   1.8311   85.49 -0.2190  0.0180  0.2370  1247.8463  0.182867 -387.092658 -387.083639 -387.082695 -387.126377  34.545 -2039.797698 -2052.802822 -2064.657722 -1898.330814
108622  gdb_108623               CC1=C(CO)CC2NC12       2.39059    1.393880    1.028870   2.5971   81.99 -0.2257  0.0122  0.2379  1222.6664  0.171517 -403.131709 -403.122838 -403.121893 -403.165354  33.688 -1915.698381 -1927.907196 -1939.168472 -1780.562435
108623  gdb_108624               CC1=C(CO)CC2OC12       2.39951    1.402510    1.029350   2.0333   77.77 -0.2344  0.0001  0.2345  1203.2963  0.158679 -423.015054 -423.006257 -423.005312 -423.048692  32.990 -1854.767257 -1866.133955 -1876.802235 -1726.364483
108624  gdb_108625               CC1=C(CO)CN2CC12       2.41597    1.403750    1.021610   2.4161   82.40 -0.2099  0.0135  0.2234  1224.1064  0.170836 -403.126842 -403.117829 -403.116884 -403.160747  33.711 -1912.644294 -1924.764003 -1936.025280 -1777.671501
108625  gdb_108626               CCC1=C(C)C2CC2C1       2.56942    1.298900    0.962810   0.1351   93.02 -0.2081  0.0323  0.2404  1333.5989  0.206043 -351.171439 -351.162073 -351.161128 -351.205633  35.964 -2225.566718 -2240.131829 -2253.172093 -2071.282962
108626  gdb_108627               CCC1=C(C)C2NC2C1       2.58345    1.308420    0.963140   1.3490   89.56 -0.2145  0.0259  0.2404  1312.5781  0.194630 -367.210381 -367.201131 -367.200187 -367.244561  35.166 -2101.399002 -2115.147724 -2127.595620 -1953.483835
108627  gdb_108628               CCC1=C(C)C2OC2C1       2.58745    1.315970    0.965370   1.9599   85.25 -0.2242  0.0132  0.2374  1291.2256  0.181788 -387.094306 -387.085125 -387.084180 -387.128501  34.474 -2040.831833 -2053.735301 -2065.589573 -1899.663643
108628  gdb_108629              CC1=C(CC(=O)C1)CO       3.05098    1.108390    0.829600   3.3934   79.81 -0.2328 -0.0122  0.2206  1356.8830  0.157078 -423.060281 -423.050649 -423.049705 -423.095681  34.578 -1883.147606 -1893.990334 -1904.659242 -1755.850503
108629  gdb_108630              CC1=C(CC(=O)N1)CO       3.21050    1.123280    0.846870   3.8993   76.68 -0.2024  0.0064  0.2087  1319.0927  0.146511 -439.134515 -439.125012 -439.124068 -439.169661  34.103 -1781.125938 -1791.160435 -1801.236347 -1660.046822
108630  gdb_108631              CC1=C(NC(=O)C1)CO       2.13709    1.388560    0.879420   3.8500   76.51 -0.2095 -0.0038  0.2057  1298.7152  0.147047 -439.136462 -439.127264 -439.126320 -439.170585  33.758 -1782.347698 -1792.573585 -1802.649497 -1660.626640
108631  gdb_108632              CCC1=C(CC(=O)C1)C       2.30438    1.228160    0.856850   3.0551   86.63 -0.2337 -0.0120  0.2217  1398.9166  0.180744 -387.142312 -387.132539 -387.131595 -387.177642  35.792 -2070.956030 -2083.488012 -2095.342912 -1930.500063
108632  gdb_108633              CCC1=C(CC(=O)N1)C       2.23055    1.316840    0.882950   3.8227   83.70 -0.2018  0.0062  0.2080  1353.0417  0.170062 -403.215882 -403.206208 -403.205264 -403.250643  35.405 -1968.517696 -1980.222621 -1991.484525 -1834.082050
108633  gdb_108634              CCC1=C(NC(=O)C1)C       2.41913    1.225710    0.865880   3.7671   83.81 -0.2024  0.0072  0.2096  1371.3418  0.170087 -403.215888 -403.206226 -403.205282 -403.250714  35.393 -1968.521461 -1980.233916 -1991.495820 -1834.126603
108634  gdb_108635               CC1=C(CO)CC(O)C1       2.00743    1.350710    0.951880   2.2992   81.95 -0.2363  0.0133  0.2496  1316.2010  0.181666 -424.240023 -424.230212 -424.229268 -424.274837  36.526 -1995.594709 -2008.102219 -2019.957119 -1854.558924
108635  gdb_108636               CC1CC(C)=C(CO)C1       1.97835    1.337020    0.939270   1.7535   88.98 -0.2266  0.0224  0.2490  1373.3346  0.205211 -388.315181 -388.305073 -388.304128 -388.350299  37.723 -2179.090263 -2193.189136 -2206.229400 -2025.130303
108636  gdb_108637               CCC1=C(C)CC(C)C1       2.24172    1.156910    0.828580   0.1459   96.92 -0.2145  0.0367  0.2513  1530.4530  0.228355 -352.394388 -352.383894 -352.382950 -352.429960  39.221 -2365.126602 -2380.760988 -2394.987872 -2198.336592
108637  gdb_108638               CCC1=C(C)CC(O)C1       2.22685    1.225500    0.912020   1.8333   89.31 -0.2251  0.0279  0.2531  1400.4395  0.204985 -388.319620 -388.309533 -388.308589 -388.354699  37.827 -2181.875776 -2195.987826 -2209.028718 -2027.891342
108638  gdb_108639               CC1=C(CO)C2CC2C1       2.60031    1.376270    0.981540   1.4222   85.91 -0.2076  0.0332  0.2407  1252.9283  0.182438 -387.089577 -387.080387 -387.079443 -387.123678  34.737 -2037.864343 -2050.762163 -2062.617063 -1896.637167
108639  gdb_108640               CC1=C(CO)C2CN2C1       2.68662    1.377800    0.989810   2.4207   82.29 -0.2080  0.0225  0.2305  1225.2137  0.170740 -403.125840 -403.116791 -403.115847 -403.159874  33.762 -1912.015530 -1924.112649 -1935.374553 -1777.123686
108640  gdb_108641               CC1=C(CO)C2NC2C1       2.65185    1.373950    0.982600   1.7787   82.57 -0.2135  0.0239  0.2374  1232.8367  0.171020 -403.128728 -403.119683 -403.118739 -403.162720  33.931 -1913.827776 -1925.927405 -1937.189309 -1778.909576
108641  gdb_108642               CC1=C(CO)C2OC2C1       2.68489    1.374090    0.985930   1.5905   78.29 -0.2234  0.0104  0.2338  1211.8969  0.158195 -423.012740 -423.003785 -423.002840 -423.046743  33.217 -1853.315201 -1864.582753 -1875.251033 -1725.141468
108642  gdb_108643               CCC1=C(C)CC2CC12       2.12541    1.478270    1.003400   0.1412   93.01 -0.2083  0.0317  0.2400  1306.9003  0.206014 -351.171573 -351.162204 -351.161260 -351.205689  35.974 -2225.650804 -2240.214033 -2253.254925 -2071.318103
108643  gdb_108644               CCC1=C(C)CC2NC12       2.14994    1.483680    1.002220   1.3321   89.62 -0.2148  0.0253  0.2401  1287.9115  0.194601 -367.210586 -367.201338 -367.200394 -367.244697  35.173 -2101.527641 -2115.277618 -2127.725514 -1953.569176
108644  gdb_108645               CCC1=C(C)CC2OC12       2.17583    1.483170    1.005950   1.9721   85.34 -0.2243  0.0125  0.2368  1267.4463  0.181802 -387.094492 -387.085328 -387.084384 -387.128574  34.463 -2040.948550 -2053.862685 -2065.717585 -1899.709451
108645  gdb_108646              CC1=C(CO)C(=N)OC1       2.21798    1.574570    0.936890   2.2817   78.68 -0.2354 -0.0161  0.2193  1221.4658  0.147117 -439.113488 -439.104199 -439.103255 -439.148383  33.193 -1767.931306 -1778.100090 -1788.176002 -1646.694685
108646  gdb_108647              CC1=C(C(=O)CC1)CO       2.06854    1.567420    0.937830   3.4139   80.43 -0.2344 -0.0400  0.1944  1250.1181  0.158525 -423.073330 -423.063915 -423.062971 -423.108044  34.015 -1891.335971 -1902.314869 -1912.983777 -1763.608397
108647  gdb_108648              CC1=C(C(=O)NC1)CO       2.17380    1.581840    0.933940   2.8419   76.54 -0.2395 -0.0134  0.2261  1222.7403  0.146957 -439.137805 -439.128164 -439.127220 -439.173531  33.856 -1783.190443 -1793.138343 -1803.214255 -1662.475281
108648  gdb_108649              CC1=C(C(=O)OC1)CO       2.22411    1.575260    0.938230   4.0454   72.75 -0.2588 -0.0294  0.2294  1201.9878  0.134940 -459.015860 -459.006696 -459.005752 -459.051015  32.191 -1718.939796 -1728.298465 -1737.781381 -1604.603891
108649  gdb_108650                CCC1=C(CCC1=O)C       1.90947    1.646480    0.962770   3.6444   87.88 -0.2304 -0.0324  0.1979  1288.8558  0.181712 -387.153872 -387.144100 -387.143156 -387.189095  35.412 -2078.210034 -2090.742644 -2102.597544 -1937.686924
108650  gdb_108651                CCC1=C(CNC1=O)C       1.95787    1.670940    0.974480   4.1133   83.61 -0.2373 -0.0143  0.2230  1255.8721  0.170591 -403.219367 -403.209582 -403.208638 -403.254546  35.075 -1970.704565 -1982.339837 -1993.601741 -1836.531218
108651  gdb_108652                CCC1=C(C)COC1=N       1.94073    1.692080    0.977680   3.3813   85.69 -0.2347 -0.0179  0.2169  1255.2402  0.170844 -403.194651 -403.185282 -403.184338 -403.228975  34.340 -1955.195052 -1967.091368 -1978.353272 -1820.485185
108652  gdb_108653                CCC1=C(COC1=O)C       1.97086    1.683450    0.980140   4.8800   79.74 -0.2614 -0.0309  0.2304  1235.5978  0.158670 -423.097289 -423.088036 -423.087092 -423.131703  33.368 -1906.370459 -1917.451013 -1928.119921 -1778.454632
108653  gdb_108654                CCC1=C(CCC1=O)N       1.92399    1.669260    0.970940   5.4734   85.50 -0.2112 -0.0067  0.2045  1255.2823  0.171258 -403.211957 -403.202368 -403.201424 -403.246957  35.325 -1966.054723 -1977.812987 -1989.074891 -1831.769052
108654  gdb_108655                CCC1=C(CNC1=O)N       1.95630    1.694520    0.983030   5.3524   80.90 -0.2117  0.0030  0.2147  1224.4107  0.160213 -419.271355 -419.261982 -419.261038 -419.305819  34.702 -1854.723331 -1865.727957 -1876.396865 -1726.478689
108655  gdb_108656                CCC1=C(N)COC1=N       1.99009    1.687420    0.981800   4.7239   82.96 -0.2077  0.0018  0.2095  1224.7418  0.160163 -419.246306 -419.237136 -419.236191 -419.280334  34.227 -1839.004858 -1850.136868 -1860.805148 -1710.486623
108656  gdb_108657                CCC1=C(COC1=O)N       2.02131    1.680940    0.985070   6.3082   77.06 -0.2246 -0.0093  0.2153  1204.1987  0.147986 -439.150895 -439.141834 -439.140890 -439.185020  33.314 -1791.404536 -1801.716391 -1811.792303 -1669.684732
108657  gdb_108658              NC1=C(CO)C(=N)OC1       2.31752    1.580670    0.960180   3.9545   75.97 -0.2045  0.0032  0.2077  1177.1719  0.137099 -455.169863 -455.161115 -455.160171 -455.203353  32.548 -1654.702955 -1664.322040 -1673.804956 -1538.962057
108658  gdb_108659              C1CC(=O)C(=C1N)CO       2.18242    1.573390    0.955440   4.9988   78.19 -0.2147 -0.0112  0.2035  1205.5401  0.148636 -439.137314 -439.128403 -439.127459 -439.170998  33.298 -1782.882336 -1793.288318 -1803.364230 -1660.885801
108659  gdb_108660            C1C(=C(C(=O)N1)CO)N       2.23720    1.588320    0.965820   5.2037   73.38 -0.2142 -0.0039  0.2104  1174.2802  0.137557 -455.195674 -455.186923 -455.185979 -455.228928  32.837 -1670.899590 -1680.516793 -1689.999709 -1555.010600
108660  gdb_108661            C1C(=C(C(=O)O1)CO)N       2.32396    1.583570    0.964680   5.8072   69.98 -0.2218 -0.0091  0.2128  1155.5611  0.125000 -475.074326 -475.065744 -475.064800 -475.107692  31.545 -1607.023566 -1615.858265 -1624.748185 -1497.942422
108661  gdb_108662               CC1=C(CO)C(O)CC1       2.01913    1.496310    0.915390   2.6668   82.23 -0.2257  0.0205  0.2462  1306.0734  0.181715 -424.238466 -424.228541 -424.227597 -424.273393  36.618 -1994.617678 -2007.053651 -2018.908551 -1853.652801
108662  gdb_108663                 CC1CCC(C)=C1CO       2.07171    1.401550    0.951180   1.3717   88.79 -0.2219  0.0233  0.2452  1339.2744  0.205269 -388.312857 -388.302673 -388.301729 -388.348054  37.783 -2177.631933 -2191.683114 -2204.724006 -2023.721545
108663  gdb_108664                 CC1OCC(C)=C1CO       2.12139    1.462350    0.929520   2.3650   82.92 -0.2195  0.0266  0.2462  1302.5189  0.180619 -424.234082 -424.223912 -424.222968 -424.269530  36.512 -1991.866678 -2004.148912 -2016.003812 -1851.228734
108664  gdb_108665                 CCC1=C(C)CCC1C       1.75209    1.511600    0.987840   0.1657   96.36 -0.2154  0.0355  0.2510  1384.2437  0.228444 -352.393037 -352.382475 -352.381531 -352.428815  39.236 -2364.278837 -2379.870553 -2394.097437 -2197.618094
108665  gdb_108666                 CCC1=C(C)CCC1O       1.82477    1.575170    0.946520   1.2292   89.73 -0.2202  0.0312  0.2513  1345.2086  0.204901 -388.319057 -388.308758 -388.307813 -388.354585  38.059 -2181.522488 -2195.501506 -2208.541771 -2027.819806
108666  gdb_108667                 CCC1=C(C)COC1C       1.78033    1.585250    0.967830   1.8094   89.79 -0.2189  0.0277  0.2466  1344.6708  0.204227 -388.316007 -388.305621 -388.304677 -388.351721  37.754 -2179.608586 -2193.533011 -2206.573903 -2026.022621
108667  gdb_108668                 CC1=C(CCCC1)CO       2.12905    1.349020    0.910830   1.7638   89.25 -0.2283  0.0220  0.2503  1365.3048  0.206632 -388.314509 -388.304800 -388.303855 -388.349271  36.630 -2178.668577 -2193.017826 -2206.058090 -2024.485224
108668  gdb_108669                 CC1=C(CCOC1)CO       2.22709    1.351490    0.918570   1.5329   82.30 -0.2364  0.0149  0.2513  1313.9594  0.182602 -424.231114 -424.221620 -424.220676 -424.265735  35.073 -1990.004231 -2002.710661 -2014.565561 -1848.847337
108669  gdb_108670                 CC1=C(COCC1)CO       2.14969    1.397510    0.930540   2.5120   82.21 -0.2366  0.0146  0.2512  1305.1807  0.182640 -424.230716 -424.221239 -424.220295 -424.265389  35.065 -1989.754483 -2002.471580 -2014.326480 -1848.630219
108670  gdb_108671                 CCC1=C(CCCC1)C       2.23349    1.310820    0.912950   0.0377   96.28 -0.2157  0.0353  0.2510  1412.1054  0.230014 -352.393291 -352.383369 -352.382425 -352.427939  37.928 -2364.438224 -2380.431546 -2394.658430 -2197.068396
108671  gdb_108672                 CCC1=C(CCOC1)C       2.28198    1.342540    0.928670   1.3974   89.29 -0.2238  0.0285  0.2523  1355.5785  0.205817 -388.310244 -388.300487 -388.299543 -388.344941  36.449 -2175.992252 -2190.311379 -2203.352271 -2021.768110
108672  gdb_108673                 CCC1=C(COCC1)C       2.30911    1.321650    0.925400   1.4220   89.24 -0.2243  0.0279  0.2523  1357.2936  0.205829 -388.310155 -388.300368 -388.299424 -388.344928  36.455 -2175.936403 -2190.236706 -2203.277598 -2021.759952
108673  gdb_108674                 CCC1=C(CCC1)CC       1.84293    1.324520    0.858010   0.1493   96.95 -0.2147  0.0351  0.2498  1497.7322  0.229198 -352.390852 -352.380448 -352.379504 -352.426911  38.400 -2362.907730 -2378.598592 -2392.825476 -2196.423317
108674  gdb_108675                 CCC1=C(COC1)CC       1.88969    1.325330    0.859370   1.9689   89.91 -0.2186  0.0254  0.2440  1455.4973  0.204875 -388.308471 -388.298076 -388.297132 -388.345221  36.884 -2174.879678 -2188.798455 -2201.839347 -2021.943812
108675  gdb_108676                 CCC1=C(CCC1)CO       1.90842    1.309170    0.854780   1.3409   90.00 -0.2202  0.0256  0.2458  1446.7022  0.205742 -388.310108 -388.299955 -388.299011 -388.345719  37.119 -2175.906910 -2189.977545 -2203.018437 -2022.256312
108676  gdb_108677                 CCC1=C(COC1)CO       1.85677    1.361120    0.877480   2.5099   82.53 -0.2271  0.0111  0.2382  1387.1317  0.181683 -424.228763 -424.218735 -424.217791 -424.264907  35.483 -1988.528958 -2000.900298 -2012.755198 -1848.327760
108677  gdb_108678               C1CC(=C(C1)CO)CO       2.14557    1.440550    0.957930   2.9842   81.42 -0.2281  0.0083  0.2364  1279.6463  0.183108 -424.232523 -424.222986 -424.222042 -424.267423  35.036 -1990.888392 -2003.567839 -2015.422739 -1849.906572
108678  gdb_108679               C1C(=C(CO1)CO)CO       2.35406    1.392080    0.937080   2.0890   74.95 -0.2281  0.0059  0.2340  1244.6850  0.159204 -460.151082 -460.141948 -460.141004 -460.185389  33.082 -1803.450198 -1814.604798 -1825.273706 -1675.211204
108679  gdb_108680                CCC1=C(CCC1)C#C       1.74497    1.610350    0.902860   0.8483   95.70 -0.2149 -0.0095  0.2053  1352.4976  0.182021 -349.956489 -349.946887 -349.945943 -349.991162  35.829 -2091.026278 -2103.666192 -2115.521092 -1950.414061
108680  gdb_108681                CCC1=C(CCC1)C#N       1.74490    1.630280    0.909450   4.5654   88.90 -0.2476 -0.0321  0.2155  1322.3857  0.171915 -366.063643 -366.054410 -366.053466 -366.098232  33.610 -2009.662206 -2021.644490 -2032.906394 -1875.374652
108681  gdb_108682                CCC1=C(COC1)C#C       1.79139    1.603300    0.900870   1.6507   88.56 -0.2231 -0.0200  0.2031  1312.5053  0.157747 -385.872364 -385.862827 -385.861883 -385.907470  34.247 -1901.903850 -1912.806819 -1923.475727 -1774.678283
108682  gdb_108683                CCC1=C(COC1)C#N       1.79020    1.621880    0.905940   3.5617   82.01 -0.2504 -0.0437  0.2066  1283.8409  0.147548 -401.977562 -401.968375 -401.967431 -402.012689  32.075 -1819.312371 -1829.545788 -1839.621700 -1698.477355
108683  gdb_108684                C#CC1=C(CCC1)CO       2.11896    1.539860    0.915600   2.0687   88.99 -0.2118 -0.0064  0.2054  1272.0992  0.158031 -385.871171 -385.861686 -385.860742 -385.905855  34.678 -1901.155232 -1912.090832 -1922.759740 -1773.664856
108684  gdb_108685              C1CC(=C(C1)C#N)CO       2.18178    1.540440    0.927810   5.5054   82.15 -0.2449 -0.0291  0.2158  1237.7893  0.147850 -401.979494 -401.970348 -401.969404 -402.014160  32.526 -1820.524718 -1830.783863 -1840.859775 -1699.400421
108685  gdb_108686                C#CC1=C(COC1)CO       2.13764    1.561900    0.918010   2.5061   81.72 -0.2218 -0.0172  0.2046  1226.5025  0.133724 -421.787048 -421.777582 -421.776638 -421.822485  33.102 -1712.034060 -1721.203849 -1730.686765 -1598.131136
108686  gdb_108687              C1C(=C(CO1)C#N)CO       2.25622    1.523580    0.928590   3.5458   74.41 -0.2572 -0.0495  0.2076  1193.0799  0.123950 -437.895843 -437.886981 -437.886036 -437.930351  30.746 -1631.699730 -1640.359354 -1649.248647 -1523.591224
108687  gdb_108688                CCC1=C(CCC1)C=O       1.98126    1.369740    0.876350   3.8264   89.16 -0.2406 -0.0488  0.1918  1375.9707  0.182482 -387.133360 -387.123928 -387.122984 -387.168188  34.391 -2065.338569 -2078.084532 -2089.939432 -1924.567593
108688  gdb_108689                CCC1=C(CCN1)C=O       2.08429    1.361630    0.885760   5.5914   87.79 -0.2014 -0.0247  0.1768  1344.4015  0.171506 -403.187697 -403.178343 -403.177399 -403.222433  33.956 -1950.831355 -1962.737083 -1973.998987 -1816.380021
108689  gdb_108690                CCC1=C(COC1)C=O       2.05059    1.364220    0.874860   3.9310   82.26 -0.2426 -0.0602  0.1824  1336.5294  0.158131 -423.048571 -423.039180 -423.038236 -423.083854  32.866 -1875.799476 -1886.793434 -1897.462342 -1748.428954
108690  gdb_108691                CNC1=C(CCC1)C=O       2.26802    1.287910    0.843460   5.7802   89.42 -0.2008 -0.0252  0.1756  1374.4490  0.171350 -403.184170 -403.174721 -403.173777 -403.218770  34.063 -1948.618130 -1960.464245 -1971.726149 -1814.081456
108691  gdb_108692                CNC1=C(COC1)C=O       2.35482    1.289850    0.848380   5.9800   82.27 -0.2124 -0.0352  0.1772  1329.3071  0.146966 -439.098424 -439.088996 -439.088051 -439.133483  32.567 -1758.478511 -1768.560070 -1778.635355 -1637.344801
108692  gdb_108693              C1CC(=C(C1)C=O)CO       2.09717    1.318840    0.856390   2.1891   81.80 -0.2482 -0.0583  0.1898  1338.9824  0.159114 -423.052463 -423.043308 -423.042363 -423.087072  33.048 -1878.241741 -1889.383791 -1900.052071 -1750.448278
108693  gdb_108694                C1CNC(=C1C=O)CO       2.38098    1.249730    0.842490   4.7348   80.43 -0.2027 -0.0289  0.1737  1325.4453  0.148188 -439.107634 -439.098593 -439.097649 -439.141931  32.533 -1764.257869 -1774.582274 -1784.658186 -1642.645997
108694  gdb_108695              C1C(=C(CO1)C=O)CO       2.19655    1.306930    0.858780   2.3477   74.90 -0.2482 -0.0699  0.1783  1296.4686  0.134734 -458.967197 -458.958101 -458.957156 -459.002146  31.523 -1688.403326 -1697.804666 -1707.286954 -1573.938154
108695  gdb_108696             CCC1=C2CC3C(C1)C23       3.58713    1.298790    1.097870   0.7734   91.32 -0.1978 -0.0245  0.1733  1187.7818  0.183060 -349.862317 -349.854315 -349.853371 -349.894924  31.966 -2031.932500 -2045.576429 -2057.431329 -1890.023850
108696  gdb_108697             CCC1=C2CN3C(C1)C23       3.73029    1.293160    1.106490   1.4537   87.80 -0.2004 -0.0327  0.1677  1163.2533  0.171291 -365.896233 -365.888295 -365.887351 -365.928812  31.299 -1904.610924 -1917.405833 -1928.667737 -1769.062078
108697  gdb_108698             OCC1=C2CC3C(C1)C23       3.26226    1.518540    1.196340   1.7629   82.91 -0.2066 -0.0339  0.1727  1058.5789  0.159487 -385.784473 -385.776789 -385.775845 -385.816433  30.698 -1846.751457 -1858.817200 -1869.486108 -1717.551746
108698  gdb_108699               OCC1=C2CC3C2N3C1       3.41170    1.510910    1.212060   0.4829   78.80 -0.2107 -0.0491  0.1617  1031.9216  0.147494 -401.815227 -401.807608 -401.806664 -401.847175  30.036 -1717.445697 -1728.663048 -1738.738960 -1594.615831
108699  gdb_108700             OCC1=C2CN3C(C1)C23       3.35525    1.529160    1.216310   1.9460   79.32 -0.2091 -0.0418  0.1673  1029.2922  0.147719 -401.818220 -401.810607 -401.809663 -401.850130  30.018 -1719.323832 -1730.544948 -1740.620860 -1596.470120
108700  gdb_108701                 CCC1=C2CCC2CC1       2.84445    1.213570    0.925910   0.2296   94.73 -0.2115  0.0284  0.2399  1364.7023  0.207045 -351.152919 -351.144008 -351.143064 -351.186756  34.449 -2213.945251 -2228.795879 -2241.836771 -2059.437475
108701  gdb_108702                 CCC1=C2CCC2OC1       2.97493    1.237650    0.951000   1.6628   87.50 -0.2192  0.0137  0.2329  1304.3285  0.183065 -387.069739 -387.061055 -387.060111 -387.103467  32.862 -2025.415819 -2038.631159 -2050.486059 -1883.954583
108702  gdb_108703                 CCC1=C2COC2CC1       3.02759    1.196630    0.929170   1.9232   86.68 -0.2264  0.0112  0.2376  1320.0108  0.183233 -387.066524 -387.057871 -387.056927 -387.100226  32.800 -2023.398378 -2036.633170 -2048.488070 -1881.920826
108703  gdb_108704                 OCC1=C2CCC2CC1       2.43904    1.483290    0.984790   1.2784   87.12 -0.2101  0.0311  0.2412  1238.7909  0.183383 -387.071973 -387.063258 -387.062314 -387.105514  33.241 -2026.817674 -2040.013561 -2051.868461 -1885.239094
108704  gdb_108705                 OCC1=C2CCC2OC1       2.55891    1.504430    1.014840   2.2347   79.81 -0.2187  0.0159  0.2346  1176.8553  0.159302 -422.988279 -422.979765 -422.978821 -423.021788  31.679 -1837.965703 -1849.509986 -1860.178894 -1709.481981
108705  gdb_108706                 OCC1=C2COC2CC1       2.54793    1.486350    0.999140   3.0969   79.06 -0.2245  0.0135  0.2380  1187.2955  0.159477 -422.985982 -422.977505 -422.976561 -423.019393  31.634 -1836.524315 -1848.091816 -1858.760724 -1707.979097
108706  gdb_108707             CCC1=CC(=O)C(=N)N1       3.40032    1.107840    0.888670   5.2273   80.34 -0.2280 -0.0738  0.1542  1304.9909  0.136420 -418.061654 -418.052875 -418.051931 -418.095738  31.929 -1723.476686 -1733.076947 -1742.559863 -1608.364553
108707  gdb_108708             CCC1=CC(=O)C(=O)C1       3.28429    1.060080    0.850090   5.8941   78.71 -0.2284 -0.0869  0.1415  1346.5442  0.134946 -421.878735 -421.870011 -421.869067 -421.913038  31.451 -1769.568477 -1779.203878 -1788.686794 -1654.953959
108708  gdb_108709             CCC1=CC(=O)C(=O)N1       3.30160    1.116620    0.886270   6.6759   75.07 -0.2359 -0.0862  0.1497  1288.8737  0.123831 -437.950968 -437.942316 -437.941372 -437.984916  31.224 -1666.291164 -1675.082565 -1683.972485 -1557.831253
108709  gdb_108710             CNC1=CC(=O)C(=O)C1       3.45967    1.096440    0.841340   8.4166   78.91 -0.2134 -0.0603  0.1531  1310.5533  0.123956 -437.937985 -437.929223 -437.928279 -437.971924  31.342 -1658.144214 -1666.866589 -1675.756509 -1549.678656
108710  gdb_108711             OCC1=CC(=O)C(=N)N1       3.60924    1.105580    0.850830   6.1881   72.88 -0.2282 -0.0731  0.1551  1270.3603  0.112173 -453.978160 -453.969276 -453.968332 -454.014920  30.952 -1534.750217 -1542.506856 -1550.803780 -1434.432236
108711  gdb_108712             C1C(=CC(=O)C1=O)CO       3.43307    1.072850    0.825750   6.8289   71.32 -0.2286 -0.0859  0.1427  1299.2268  0.111083 -457.798035 -457.789520 -457.788576 -457.831841  30.298 -1582.595268 -1590.584085 -1598.881009 -1480.783816
108712  gdb_108713             C1=C(NC(=O)C1=O)CO       3.51317    1.109800    0.847850   7.5856   67.65 -0.2363 -0.0856  0.1507  1254.9272  0.099743 -473.867414 -473.858807 -473.857862 -473.901517  30.193 -1477.527044 -1484.568950 -1492.272250 -1382.279335
108713  gdb_108714                CC1CC(CO)=CC1=O       3.20798    1.034400    0.820180   5.2032   80.14 -0.2290 -0.0356  0.1934  1400.7619  0.158338 -423.066406 -423.057069 -423.056125 -423.101092  33.825 -1886.991099 -1898.018942 -1908.687850 -1759.245954
108714  gdb_108715              CCC1=CC(=O)C(C)C1       3.15839    1.014570    0.834240   4.0530   87.47 -0.2290 -0.0368  0.1922  1453.3604  0.182153 -387.147017 -387.137468 -387.136524 -387.182161  34.995 -2073.908460 -2086.581004 -2098.435904 -1933.335776
108715  gdb_108716              CCC1=CC(=O)C(O)C1       3.34787    1.017880    0.838800   3.9079   80.36 -0.2410 -0.0487  0.1922  1395.5579  0.158810 -423.070307 -423.061219 -423.060275 -423.104816  33.434 -1889.439012 -1900.623105 -1911.292013 -1761.582798
108716  gdb_108717              CCC1=CC(=O)N(C1)C       3.34473    1.028410    0.840150   4.4935   84.21 -0.2318 -0.0208  0.2110  1423.4901  0.170910 -403.209147 -403.199631 -403.198687 -403.244099  34.113 -1964.291423 -1976.095494 -1987.357399 -1829.975631
108717  gdb_108718                CN1CC(=CC1=O)CO       3.59777    1.027230    0.811240   5.6755   76.94 -0.2318 -0.0203  0.2115  1384.0754  0.147017 -439.127560 -439.118167 -439.117223 -439.162313  32.978 -1776.761613 -1786.865135 -1796.941047 -1655.435885
108718  gdb_108719              CNC1=CC(=O)C(C)C1       3.22890    1.058370    0.837860   6.1897   86.51 -0.2118 -0.0043  0.2074  1409.4726  0.170854 -403.203304 -403.193546 -403.192602 -403.238585  35.049 -1960.624888 -1972.277102 -1983.539006 -1826.515547
108719  gdb_108720              CNC1=CC(=O)C(O)C1       3.50265    1.051880    0.835160   6.2675   79.44 -0.2218 -0.0159  0.2060  1357.4694  0.147885 -439.128285 -439.119189 -439.118245 -439.162406  33.236 -1777.216557 -1787.506450 -1797.582362 -1655.494244
108720  gdb_108721              CNC1=CC(=O)N(C1)C       3.61847    1.051920    0.828360   5.9804   82.76 -0.2069  0.0045  0.2114  1393.5357  0.159439 -419.258782 -419.249125 -419.248181 -419.293677  34.152 -1846.833661 -1857.660073 -1868.328981 -1718.859475
108721  gdb_108722              OCC1=CC(=O)C(O)C1       3.47083    1.027730    0.817450   4.8354   73.08 -0.2414 -0.0474  0.1940  1348.4408  0.135018 -458.989860 -458.981005 -458.980061 -459.023851  32.245 -1702.624562 -1712.177132 -1721.660048 -1587.558237
108722  gdb_108723              CCC1=CC(=O)C2CC12       3.12301    1.175210    0.963080   4.2109   83.64 -0.2322 -0.0434  0.1888  1272.5457  0.159900 -385.921079 -385.912742 -385.911797 -385.954399  31.733 -1932.472951 -1944.128931 -1954.797212 -1804.126653
108723  gdb_108724              CCC1=CC(=O)C2NC12       3.19558    1.175410    0.963210   4.4601   80.14 -0.2307 -0.0510  0.1798  1254.9823  0.148307 -401.953810 -401.945548 -401.944604 -401.987147  31.029 -1804.407777 -1815.221640 -1825.297552 -1682.449520
108724  gdb_108725              CCC1=CC(=O)C2OC12       3.23245    1.178520    0.968330   4.1653   75.98 -0.2410 -0.0654  0.1755  1235.7472  0.135500 -421.832620 -421.824433 -421.823489 -421.865932  30.337 -1740.630900 -1750.603273 -1760.086189 -1625.394520
108725  gdb_108726              CCC1=CC(=O)N2CC12       3.38127    1.172970    0.974820   5.0724   79.87 -0.2462 -0.0470  0.1992  1243.4823  0.148237 -401.967251 -401.959052 -401.958108 -402.000576  30.711 -1812.842126 -1823.695521 -1833.771433 -1690.876339
108726  gdb_108727              CNC1=CC(=O)C2CC12       3.00011    1.277210    0.960610   6.2322   82.63 -0.2093 -0.0139  0.1954  1229.6530  0.148733 -401.976226 -401.967832 -401.966888 -402.009268  31.676 -1818.474019 -1829.205050 -1839.280962 -1696.330647
108727  gdb_108728              CNC1=CC(=O)C2NC12       3.04667    1.282100    0.962660   6.3481   79.33 -0.2132 -0.0219  0.1913  1210.5469  0.137236 -418.008974 -418.000724 -417.999780 -418.041897  30.887 -1690.419512 -1700.351725 -1709.834641 -1574.578841
108728  gdb_108729              CNC1=CC(=O)C2OC12       3.09749    1.282250    0.964090   6.2927   75.35 -0.2194 -0.0357  0.1837  1192.8411  0.124388 -437.888733 -437.880536 -437.879591 -437.921687  30.224 -1627.238141 -1636.315059 -1645.204351 -1518.154487
108729  gdb_108730              CNC1=CC(=O)N2CC12       3.25801    1.264380    0.971120   7.1007   78.73 -0.2201 -0.0177  0.2023  1202.3524  0.136979 -418.021482 -418.013227 -418.012283 -418.054445  30.707 -1698.268395 -1708.197470 -1717.680386 -1582.452824
108730  gdb_108731              OCC1=CC(=O)C2CC12       2.95180    1.254640    0.943540   5.3817   76.29 -0.2320 -0.0422  0.1898  1217.4618  0.136062 -421.840191 -421.832054 -421.831110 -421.873165  30.564 -1745.381771 -1755.385519 -1764.868435 -1629.933292
108731  gdb_108732              OCC1=CC(=O)C2NC12       2.99609    1.245090    0.942850   3.9690   72.23 -0.2358 -0.0552  0.1806  1201.2669  0.124844 -437.874184 -437.866285 -437.865341 -437.906916  29.655 -1618.108513 -1627.372428 -1636.262348 -1508.885551
108732  gdb_108733              OCC1=CC(=O)C2OC12       3.04498    1.243880    0.943180   3.1090   68.09 -0.2459 -0.0696  0.1763  1184.6011  0.111975 -457.752604 -457.744763 -457.743819 -457.785340  28.994 -1554.086907 -1562.498665 -1570.795589 -1451.604020
108733  gdb_108734              OCC1=CC(=O)N2CC12       3.20493    1.241370    0.952670   6.1379   72.59 -0.2469 -0.0461  0.2007  1190.4761  0.124381 -437.886104 -437.878107 -437.877163 -437.919028  29.548 -1625.588420 -1634.790839 -1643.680759 -1516.485940
108734  gdb_108735               CCC1=CC(=N)NC1=O       3.12123    1.214840    0.934280   0.3939   80.85 -0.2627 -0.0724  0.1903  1251.5807  0.136991 -418.077977 -418.069424 -418.068479 -418.111594  31.504 -1733.719516 -1743.461593 -1752.943881 -1618.314336
108735  gdb_108736               CCC1=CC(=N)OC1=O       3.21038    1.226450    0.948990   2.5579   76.74 -0.2826 -0.0855  0.1971  1223.7708  0.124643 -437.956429 -437.948203 -437.947259 -437.989795  30.020 -1669.717990 -1678.776710 -1687.666630 -1560.892869
108736  gdb_108737               CCC1=CC(=O)CC1=O       2.97618    1.191130    0.915020   2.2484   78.34 -0.2456 -0.0874  0.1582  1267.9393  0.135140 -421.892926 -421.884252 -421.883307 -421.927012  31.390 -1778.473458 -1788.140234 -1797.622522 -1663.722769
108737  gdb_108738               CCC1=CC(=O)NC1=N       3.07707    1.210260    0.930830   1.6222   79.78 -0.2612 -0.0732  0.1880  1250.0920  0.137027 -418.077637 -418.069094 -418.068150 -418.111224  31.506 -1733.506163 -1743.254515 -1752.737431 -1618.082157
108738  gdb_108739               CCC1=CC(=O)NC1=O       3.14454    1.210440    0.934570   1.9768   73.89 -0.2652 -0.0871  0.1781  1229.5584  0.124728 -437.976162 -437.967766 -437.966822 -438.009712  30.555 -1682.100625 -1691.052669 -1699.942589 -1573.390966
108739  gdb_108740               CCC1=CC(=O)OC1=N       3.14732    1.224700    0.945030   3.0589   75.71 -0.2824 -0.0861  0.1963  1222.4855  0.124682 -437.956601 -437.948386 -437.947442 -437.989958  30.012 -1669.825922 -1678.891544 -1687.781464 -1560.995153
108740  gdb_108741               CNC1=CC(=N)NC1=O       3.58789    1.214260    0.915470   1.8529   81.92 -0.2123 -0.0559  0.1565  1226.5620  0.125678 -434.124536 -434.115869 -434.114925 -434.158365  31.401 -1614.331536 -1623.112897 -1632.002817 -1505.436762
108741  gdb_108742               CNC1=CC(=N)OC1=O       3.69678    1.229340    0.930190   4.0893   77.94 -0.2267 -0.0677  0.1590  1197.6586  0.113377 -454.003722 -453.995409 -453.994465 -454.037290  29.884 -1550.790602 -1558.905548 -1567.202472 -1448.469612
108742  gdb_108743               CNC1=CC(=O)CC1=O       2.58336    1.327550    0.886620   4.4063   78.57 -0.2330 -0.0685  0.1645  1252.9764  0.124056 -437.952011 -437.943299 -437.942355 -437.986171  31.018 -1666.945656 -1675.699406 -1684.589326 -1558.618777
108743  gdb_108744               CNC1=CC(=O)NC1=N       2.70635    1.344450    0.903340   3.4866   78.99 -0.2180 -0.0502  0.1678  1232.8084  0.125480 -434.134213 -434.125444 -434.124499 -434.168268  31.518 -1620.403941 -1629.121296 -1638.010588 -1511.650983
108744  gdb_108745               CNC1=CC(=O)NC1=O       2.72538    1.341350    0.904040   3.9452   73.59 -0.2276 -0.0636  0.1640  1215.8520  0.113372 -454.033002 -454.024470 -454.023525 -454.066762  30.450 -1569.164066 -1577.141588 -1585.437884 -1466.963557
108745  gdb_108746               CNC1=CC(=O)OC1=N       2.77547    1.350950    0.913890   5.1449   74.94 -0.2369 -0.0613  0.1756  1208.4738  0.113378 -454.014292 -454.005964 -454.005020 -454.047793  29.920 -1557.423372 -1565.528906 -1573.825830 -1455.060339
108746  gdb_108747               OCC1=CC(=N)NC1=O       2.53918    1.353370    0.887670   0.8731   73.56 -0.2641 -0.0719  0.1922  1225.0718  0.113157 -453.996478 -453.988082 -453.987137 -454.029943  30.351 -1546.244927 -1554.307790 -1562.604087 -1443.859303
108747  gdb_108748               OCC1=CC(=N)OC1=O       2.64502    1.351400    0.899400   2.9133   69.54 -0.2802 -0.0853  0.1949  1198.5404  0.100791 -473.874865 -473.866815 -473.865871 -473.908009  28.859 -1482.202613 -1489.594042 -1497.297970 -1386.353124
108748  gdb_108749             C1C(=O)C=C(C1=O)CO       2.42843    1.338950    0.872380   3.0106   71.28 -0.2462 -0.0870  0.1592  1239.1208  0.111310 -457.812144 -457.803677 -457.802733 -457.845899  30.215 -1591.448793 -1599.467730 -1607.764654 -1489.605337
108749  gdb_108750               OCC1=CC(=O)NC1=N       2.56160    1.345640    0.887040   2.8013   72.65 -0.2616 -0.0726  0.1890  1221.1919  0.113167 -453.996687 -453.988300 -453.987356 -454.030080  30.389 -1546.376076 -1554.444587 -1562.741511 -1443.945272
108750  gdb_108751             C1=C(C(=O)NC1=O)CO       2.57119    1.342700    0.886900   2.7411   66.79 -0.2662 -0.0869  0.1793  1204.6593  0.100871 -473.894718 -473.886495 -473.885551 -473.928051  29.404 -1494.660550 -1501.943419 -1509.647347 -1398.929659
108751  gdb_108752               OCC1=CC(=O)OC1=N       2.64099    1.349450    0.898060   3.9169   68.69 -0.2833 -0.0857  0.1976  1195.5809  0.100811 -473.875562 -473.867528 -473.866584 -473.908634  28.886 -1482.639987 -1490.041456 -1497.745384 -1386.745317
108752  gdb_108753                CC1CC(=O)C=C1CO       2.21375    1.308900    0.866630   5.3937   80.12 -0.2288 -0.0353  0.1935  1328.6736  0.158272 -423.064661 -423.055341 -423.054397 -423.099412  33.901 -1885.896096 -1896.934607 -1907.603515 -1758.191739
108753  gdb_108754                CC1NC(=O)C=C1CO       2.35486    1.303250    0.880430   5.9295   75.94 -0.2359 -0.0192  0.2167  1294.3429  0.147019 -439.131812 -439.122445 -439.121501 -439.166632  33.649 -1779.429781 -1789.549619 -1799.625531 -1658.146097
108754  gdb_108755                CC1OC(=N)C=C1CO       2.42787    1.304010    0.892850   5.1813   78.56 -0.2371 -0.0210  0.2161  1288.3697  0.147101 -439.109850 -439.100821 -439.099877 -439.143862  32.976 -1765.648429 -1775.980364 -1786.056276 -1643.857717
108755  gdb_108756        C[C-]1OC(=O)C=C1C[NH3+]       2.45106    1.264830    0.882840   4.9813   75.76 -0.2304 -0.0039  0.2265  1307.6017  0.147266 -439.134424 -439.125325 -439.124381 -439.168555  33.211 -1781.068835 -1791.356845 -1801.432757 -1659.352797
108756  gdb_108757                CCC1=CC(=O)CC1C       2.59984    1.158870    0.896340   4.2423   87.20 -0.2289 -0.0364  0.1925  1368.4535  0.182124 -387.145320 -387.135832 -387.134888 -387.180298  35.055 -2072.843577 -2085.554399 -2097.409299 -1932.166727
108757  gdb_108758                CCC1=CC(=O)CC1O       2.83191    1.155210    0.897250   3.6934   80.33 -0.2333 -0.0417  0.1916  1318.2122  0.158439 -423.068690 -423.059433 -423.058489 -423.103428  33.917 -1888.424330 -1899.502373 -1910.171281 -1760.711815
108758  gdb_108759                CCC1=CC(=O)NC1C       2.72349    1.168410    0.911970   4.7561   83.03 -0.2357 -0.0197  0.2161  1334.9893  0.170928 -403.213310 -403.203831 -403.202887 -403.248121  34.778 -1966.903743 -1978.731032 -1989.992936 -1832.499472
108759  gdb_108760                CCC1=CC(=O)OC1C       2.78967    1.181000    0.928150   5.4510   79.20 -0.2604 -0.0353  0.2251  1304.7402  0.158866 -423.093719 -423.084688 -423.083744 -423.127871  33.138 -1904.130252 -1915.350113 -1926.019021 -1776.050018
108760  gdb_108761                CNC1=CC(=N)OC1C       2.50692    1.316790    0.912520   5.6821   83.83 -0.2053  0.0055  0.2108  1297.6090  0.159505 -419.241139 -419.231856 -419.230911 -419.275123  34.226 -1835.762519 -1846.823620 -1857.491901 -1707.216673
108761  gdb_108762                CNC1=CC(=O)CC1C       2.30231    1.312940    0.887840   6.2914   86.08 -0.2112 -0.0042  0.2070  1336.1829  0.170810 -403.201781 -403.192050 -403.191106 -403.236959  35.103 -1959.669191 -1971.338349 -1982.600253 -1825.495217
108762  gdb_108763                CNC1=CC(=O)CC1O       2.37831    1.315820    0.882150   5.1183   79.19 -0.2185 -0.0154  0.2031  1293.3017  0.147819 -439.127045 -439.117944 -439.117000 -439.161222  33.370 -1776.438446 -1786.725201 -1796.801113 -1654.751273
108763  gdb_108764                CNC1=CC(=O)NC1C       2.46926    1.304190    0.911600   6.2973   81.22 -0.2110  0.0054  0.2164  1295.6678  0.159712 -419.263487 -419.254045 -419.253101 -419.297593  34.694 -1849.786090 -1860.747418 -1871.416326 -1721.316800
108764  gdb_108765                CNC1=CC(=O)OC1C       2.52182    1.313550    0.912680   7.2554   77.51 -0.2235 -0.0052  0.2183  1276.0899  0.147180 -439.146466 -439.137129 -439.136185 -439.180820  33.409 -1788.625298 -1798.763961 -1808.839873 -1667.049195
108765  gdb_108766                OCC1=CC(=O)CC1O       2.29059    1.300770    0.866340   3.5255   72.61 -0.2380 -0.0463  0.1917  1283.8356  0.134862 -458.988964 -458.979995 -458.979051 -459.023114  32.668 -1702.062314 -1711.543348 -1721.026264 -1587.095763
108766  gdb_108767                CCC1=CC(=O)CCC1       2.81719    1.103180    0.866880   4.0886   87.86 -0.2298 -0.0412  0.1885  1397.5769  0.183387 -387.145141 -387.136137 -387.135192 -387.179274  33.900 -2072.731253 -2085.745790 -2097.600062 -1931.524158
108767  gdb_108768                CCC1=CC(=O)CCN1       2.93018    1.121290    0.889100   5.4726   85.37 -0.2116 -0.0231  0.1885  1356.1193  0.172368 -403.199888 -403.190962 -403.190017 -403.233954  33.539 -1958.481317 -1970.655619 -1981.916895 -1823.609552
108768  gdb_108769                CCC1=CC(=O)CNC1       2.89469    1.109150    0.872780   3.8264   84.06 -0.2119 -0.0459  0.1659  1370.1797  0.172102 -403.179477 -403.170516 -403.169572 -403.213676  33.338 -1945.673231 -1957.825570 -1969.087474 -1810.884925
108769  gdb_108770                CCC1=CC(=O)COC1       2.96376    1.119660    0.881390   3.9396   81.08 -0.2305 -0.0510  0.1796  1344.8022  0.159124 -423.056549 -423.047710 -423.046766 -423.090642  32.467 -1880.805743 -1892.146085 -1902.814993 -1752.688485
108770  gdb_108771                CCC1=CC(=O)NCC1       3.01245    1.097580    0.871960   4.4812   83.72 -0.2344 -0.0259  0.2085  1369.6550  0.172717 -403.209298 -403.200448 -403.199504 -403.243122  33.245 -1964.386177 -1976.608169 -1987.870073 -1829.362555
108771  gdb_108772                CCC1=CC(=O)OCC1       3.14035    1.095060    0.878730   5.4142   79.96 -0.2569 -0.0396  0.2173  1344.6115  0.160012 -423.083769 -423.075105 -423.074161 -423.117575  32.095 -1897.886538 -1909.336695 -1920.005603 -1769.589185
108772  gdb_108773                CNC1=CC(=O)CCC1       2.61195    1.228640    0.864280   6.0630   86.94 -0.2077 -0.0115  0.1961  1350.9641  0.172266 -403.200142 -403.191036 -403.190092 -403.234080  33.892 -1958.640704 -1970.702055 -1981.963959 -1823.688619
108773  gdb_108774                CNC1=CC(=O)CNC1       2.69137    1.239820    0.873400   6.1590   83.55 -0.2079 -0.0138  0.1941  1320.2671  0.160869 -419.232775 -419.223834 -419.222890 -419.266475  33.170 -1830.514034 -1841.789743 -1852.458651 -1701.789975
108774  gdb_108775                CNC1=CC(=O)COC1       2.73730    1.242100    0.878340   6.0423   79.86 -0.2138 -0.0211  0.1927  1298.1581  0.148113 -439.111005 -439.102142 -439.101198 -439.144718  32.386 -1766.373202 -1776.809304 -1786.885216 -1644.394865
108775  gdb_108776                CNC1=CC(=O)NCC1       2.75172    1.230830    0.875510   5.9912   82.45 -0.2066  0.0000  0.2065  1317.2735  0.161589 -419.261548 -419.252690 -419.251746 -419.295023  33.146 -1848.569350 -1859.897143 -1870.566051 -1719.704102
108776  gdb_108777                CNC1=CC(=O)OCC1       2.84453    1.228100    0.884400   7.3376   78.62 -0.2163 -0.0103  0.2060  1291.4105  0.148672 -439.137930 -439.129090 -439.128146 -439.171713  32.185 -1783.268881 -1793.719416 -1803.795328 -1661.334470
108777  gdb_108778                OCC1=CC(=N)OCC1       2.78127    1.213810    0.869190   5.0513   79.26 -0.2369 -0.0230  0.2139  1300.1110  0.148446 -439.103244 -439.094620 -439.093676 -439.136875  31.828 -1761.503104 -1772.089181 -1782.165093 -1639.473312
108778  gdb_108779              C1CC(=CC(=O)C1)CO       2.57542    1.210810    0.850970   5.2899   80.61 -0.2282 -0.0391  0.1891  1338.6264  0.159568 -423.064917 -423.056089 -423.055145 -423.098751  32.756 -1886.056738 -1897.403983 -1908.072891 -1757.776956
108779  gdb_108780                C1CNC(=CC1=O)CO       3.36348    1.080760    0.850870   4.6214   77.69 -0.2116 -0.0250  0.1865  1320.5216  0.149135 -439.121658 -439.113123 -439.112179 -439.155126  32.032 -1773.058055 -1783.699980 -1793.775892 -1650.925978
108780  gdb_108781              C1C(=CC(=O)CN1)CO       2.63361    1.216370    0.857750   5.0112   76.70 -0.2115 -0.0441  0.1673  1309.5642  0.148322 -439.098827 -439.090068 -439.089124 -439.132677  32.155 -1758.731397 -1769.232760 -1779.308672 -1636.839029
108781  gdb_108782              C1C(=CC(=O)CO1)CO       2.69191    1.225080    0.864440   5.0629   73.63 -0.2297 -0.0493  0.1804  1285.1171  0.135326 -458.975564 -458.966921 -458.965977 -459.009321  31.293 -1693.653694 -1703.339295 -1712.822211 -1578.440531
108782  gdb_108783                C1CNC(=O)C=C1CO       2.69569    1.215030    0.860500   5.6501   76.55 -0.2330 -0.0237  0.2093  1306.3813  0.148902 -439.128863 -439.120173 -439.119229 -439.162497  32.080 -1777.579257 -1788.123919 -1798.199831 -1655.551347
108783  gdb_108784                C1COC(=O)C=C1CO       2.78971    1.213150    0.871040   6.5863   72.77 -0.2555 -0.0375  0.2180  1278.5942  0.136178 -459.003316 -458.994824 -458.993880 -459.036862  30.939 -1711.068323 -1720.848679 -1730.331595 -1595.722757
108784  gdb_108785               CC1(CCC(=C1)CO)C       2.76537    1.032690    0.911400   1.5526   88.74 -0.2242  0.0351  0.2593  1428.7758  0.204490 -388.309487 -388.299326 -388.298382 -388.344368  38.223 -2175.517227 -2189.582841 -2202.623733 -2021.408547
108785  gdb_108786               CC1(C)CNC(CO)=N1       2.82515    1.135920    0.993850   3.5922   80.35 -0.2269  0.0266  0.2535  1307.5161  0.182252 -420.431115 -420.421440 -420.420496 -420.465427  36.366 -1954.631549 -1967.223772 -1979.078672 -1812.920564
108786  gdb_108787               CC1(COC(=N1)CO)C       2.87686    1.128950    0.994320   3.0763   76.44 -0.2546  0.0217  0.2763  1295.4509  0.169726 -440.311963 -440.302282 -440.301338 -440.346986  35.296 -1892.133535 -1903.833441 -1915.095345 -1757.606273
108787  gdb_108788               CC1(C=C(CO1)CO)C       2.96999    1.034150    0.929630   2.2662   82.03 -0.2252  0.0259  0.2511  1377.1034  0.179992 -424.234087 -424.224002 -424.223057 -424.269187  36.946 -1991.869816 -2004.205388 -2016.059660 -1851.013498
108788  gdb_108789               CC1(O)CCC(CO)=C1       2.87022    1.038820    0.911060   2.0707   81.69 -0.2322  0.0231  0.2553  1382.2138  0.180750 -424.237830 -424.227847 -424.226903 -424.272610  37.192 -1994.218582 -2006.618160 -2018.473060 -1853.161461
108789  gdb_108790               CCC1=CC(CC1)(C)C       3.12122    0.935520    0.906000   0.3013   96.06 -0.2254  0.0325  0.2579  1515.9990  0.228141 -352.389883 -352.379507 -352.378562 -352.425112  39.453 -2362.299674 -2378.008106 -2392.234363 -2195.294428
108790  gdb_108791               CCC1=CC(OC1)(C)C       3.30356    0.951460    0.934530   1.6550   89.25 -0.2248  0.0238  0.2486  1454.8020  0.203721 -388.315023 -388.304743 -388.303798 -388.350457  38.146 -2178.991117 -2192.982058 -2206.022322 -2025.229449
108791  gdb_108792               CCC1=CC(C)(O)CC1       3.24820    0.938800    0.903270   1.3808   88.98 -0.2333  0.0211  0.2545  1469.7919  0.204292 -388.318082 -388.307845 -388.306900 -388.353324  38.466 -2180.910667 -2194.928591 -2207.968855 -2027.028518
108792  gdb_108793               CCC1=NC(CO1)(C)C       2.85392    1.106950    0.980060   0.9221   83.65 -0.2396  0.0343  0.2739  1366.4825  0.192935 -404.391262 -404.381194 -404.380250 -404.426925  36.819 -2078.227604 -2091.462397 -2103.910293 -1930.987010
108793  gdb_108794               CNC1=NC(C)(C)CO1       3.63836    1.021360    0.978570   1.4031   81.85 -0.2105  0.0638  0.2743  1352.9765  0.182265 -420.439641 -420.429729 -420.428784 -420.474649  36.204 -1959.981691 -1972.425194 -1984.279467 -1818.707452
108794  gdb_108795               COC1=NC(C)(C)CN1       2.95114    1.158950    1.026960   1.3656   80.34 -0.2140  0.0627  0.2767  1289.7644  0.182398 -420.435198 -420.425529 -420.424585 -420.469412  36.022 -1957.193668 -1969.789657 -1981.644557 -1815.421188
108795  gdb_108796                CC1C=C(CO)CC1=O       3.16472    1.040450    0.820330   3.2713   78.58 -0.2371 -0.0141  0.2230  1393.8900  0.157524 -423.057704 -423.048224 -423.047280 -423.092559  34.266 -1881.530516 -1892.468625 -1903.137533 -1753.891420
108796  gdb_108797                CC1C=C(CO)NC1=O       3.05166    1.095710    0.894850   3.4385   75.18 -0.2180 -0.0065  0.2115  1318.7945  0.147524 -439.132797 -439.123748 -439.122804 -439.166868  33.357 -1780.047878 -1790.367263 -1800.443175 -1658.294189
108797  gdb_108798                CC1N=C(CO)NC1=N       3.25520    1.134540    0.882680   2.7302   75.90 -0.2396 -0.0071  0.2325  1302.1303  0.147823 -435.295965 -435.286820 -435.285876 -435.330092  33.382 -1721.562156 -1731.820674 -1741.896586 -1599.483418
108798  gdb_108799                CC1N=C(CO)NC1=O       3.26231    1.135940    0.883700   1.1444   70.68 -0.2567 -0.0198  0.2369  1280.8175  0.135823 -455.199718 -455.190815 -455.189871 -455.233603  32.218 -1673.437236 -1682.959058 -1692.441974 -1557.944205
108799  gdb_108800                CC1N=C(CO)OC1=O       3.26312    1.159340    0.898570   1.3064   66.51 -0.2807 -0.0307  0.2500  1253.6043  0.123180 -475.075728 -475.066922 -475.065977 -475.109689  31.108 -1607.903334 -1616.597471 -1625.486763 -1499.195557
108800  gdb_108801              CCC1=CC(C)C(=O)C1       3.17852    1.015590    0.824620   2.7663   86.06 -0.2367 -0.0140  0.2227  1461.2212  0.181228 -387.138297 -387.128640 -387.127696 -387.173385  35.455 -2068.436581 -2081.041355 -2092.896255 -1927.828757
108801  gdb_108802              CCC1=CC(C)C(=O)N1       3.20064    1.070860    0.860620   3.5940   82.66 -0.2098  0.0040  0.2138  1399.8582  0.170563 -403.212352 -403.202842 -403.201898 -403.246935  35.014 -1966.302589 -1978.110426 -1989.372330 -1831.755247
108802  gdb_108803              CCC1=CC(O)C(=O)C1       3.41273    1.008100    0.830270   2.9708   78.63 -0.2483 -0.0262  0.2221  1405.5420  0.157890 -423.059802 -423.050576 -423.049632 -423.094266  33.959 -1882.847030 -1893.944526 -1904.613434 -1754.962578
108803  gdb_108804              CCC1=CC(O)C(=O)N1       3.36849    1.066340    0.864050   3.6348   75.19 -0.2237 -0.0129  0.2108  1347.4661  0.147196 -439.131755 -439.122667 -439.121723 -439.165902  33.446 -1779.394013 -1789.688926 -1799.764838 -1657.688015
108804  gdb_108805              CCC1=CN(C(=O)C1)C       3.40188    1.010480    0.829390   3.3065   84.62 -0.2011  0.0034  0.2045  1439.7385  0.170388 -403.206882 -403.197308 -403.196363 -403.241672  34.584 -1962.870115 -1974.637791 -1985.899068 -1828.452667
108805  gdb_108806              CCC1=NC(C)C(=N)N1       2.92432    1.132720    0.935060   3.7558   83.08 -0.2253  0.0033  0.2286  1343.1595  0.171343 -399.373716 -399.364187 -399.363243 -399.408447  34.889 -1906.684841 -1918.480128 -1929.742032 -1771.870180
108806  gdb_108807              CCC1=NC(C)C(=O)N1       3.21711    1.116920    0.873630   2.9870   77.69 -0.2396 -0.0063  0.2333  1353.1851  0.159172 -419.278917 -419.269605 -419.268661 -419.313423  33.775 -1859.468554 -1870.511458 -1881.180366 -1731.250268
108807  gdb_108808              CCC1=NC(C)C(=O)O1       3.22116    1.142940    0.890330   2.3391   73.50 -0.2650 -0.0173  0.2476  1322.8956  0.146763 -439.156855 -439.147817 -439.146872 -439.191086  32.438 -1795.144489 -1805.470777 -1815.546062 -1673.491202
108808  gdb_108809                CN1C=C(CC1=O)CO       3.44526    1.045600    0.814370   3.5573   76.92 -0.2001  0.0036  0.2037  1375.1290  0.146673 -439.126206 -439.116759 -439.115814 -439.160929  33.385 -1775.911966 -1785.981603 -1796.056887 -1654.567413
108809  gdb_108810              CNC1=NC(C)C(=O)N1       3.30276    1.149760    0.896400   4.0574   75.41 -0.2264  0.0090  0.2353  1302.2832  0.148195 -435.328207 -435.318941 -435.317997 -435.362361  33.476 -1741.794302 -1751.976890 -1762.052802 -1619.732506
108810  gdb_108811              COC1=NC(C)C(=N)N1       3.31281    1.181080    0.915310   3.1478   75.97 -0.2261  0.0168  0.2429  1280.9357  0.147997 -435.301162 -435.291982 -435.291038 -435.335330  33.109 -1724.823321 -1735.059875 -1745.135787 -1602.770310
108811  gdb_108812              COC1=NC(C)C(=O)N1       3.32278    1.182950    0.916970   3.0744   70.76 -0.2443  0.0026  0.2468  1259.4496  0.136051 -455.205331 -455.196427 -455.195483 -455.239178  31.912 -1676.959444 -1686.480638 -1695.963554 -1561.442567
108812  gdb_108813              OCC1=CC(O)C(=O)C1       3.25478    1.045850    0.830830   1.7444   70.85 -0.2530 -0.0309  0.2221  1336.4168  0.134504 -458.980222 -458.971339 -458.970395 -459.014230  32.581 -1696.576631 -1706.111630 -1715.594546 -1581.520973
108813  gdb_108814              OCC1=CC(O)C(=O)N1       3.39779    1.080590    0.861130   2.9711   67.86 -0.2295 -0.0221  0.2074  1286.6958  0.123897 -475.051443 -475.042658 -475.041714 -475.085389  32.043 -1592.664278 -1601.371593 -1610.261513 -1483.947088
108814  gdb_108815                 CC1C=C(CO)CC1O       2.79988    1.065960    0.881010   2.3525   81.41 -0.2328  0.0251  0.2579  1388.8517  0.181579 -424.234277 -424.224548 -424.223604 -424.268849  36.351 -1991.989042 -2004.548008 -2016.402908 -1850.801400
108815  gdb_108816                 CC1CC(CO)=CC1C       3.08972    0.994750    0.820130   1.4813   88.34 -0.2235  0.0347  0.2582  1487.9502  0.205118 -388.307067 -388.297010 -388.296066 -388.341893  37.707 -2173.998655 -2188.129531 -2201.170423 -2019.855462
108816  gdb_108817                 CC1CC(CO)=CC1O       3.18289    1.003440    0.828650   3.2084   81.18 -0.2390  0.0176  0.2566  1433.3485  0.181710 -424.234706 -424.224880 -424.223935 -424.269445  36.448 -1992.258244 -2004.756341 -2016.610613 -1851.175395
108817  gdb_108818                 CC1NC(CO)=NC1C       2.78680    1.152010    0.924630   3.7681   79.98 -0.2271  0.0253  0.2524  1340.5988  0.182995 -420.429299 -420.419788 -420.418844 -420.463552  35.731 -1953.491993 -1966.187127 -1978.042027 -1811.743985
108818  gdb_108819                 CC1OC(CO)=NC1C       3.04708    1.127310    0.899590   3.3910   76.27 -0.2522  0.0210  0.2732  1340.3774  0.170221 -440.311870 -440.302257 -440.301313 -440.346901  34.903 -1892.075177 -1903.817753 -1915.079657 -1757.552935
108819  gdb_108820               CCC1=CC(C)C(C)C1       2.92675    1.002050    0.827140   0.2217   95.71 -0.2248  0.0319  0.2567  1544.0533  0.228857 -352.387463 -352.377223 -352.376278 -352.422529  38.892 -2360.781102 -2376.574876 -2390.801132 -2193.673573
108820  gdb_108821               CCC1=CC(C)C(O)C1       3.12076    0.995540    0.860090   1.6719   88.77 -0.2342  0.0228  0.2570  1473.6694  0.205358 -388.314726 -388.304833 -388.303888 -388.349413  37.525 -2178.804747 -2193.038533 -2206.078798 -2024.574330
108821  gdb_108822               CCC1=CC(O)C(C)C1       3.03662    1.001840    0.832020   2.0287   88.48 -0.2401  0.0154  0.2555  1491.5294  0.205428 -388.315108 -388.305074 -388.304130 -388.350185  37.644 -2179.044455 -2193.189763 -2206.230655 -2025.058767
108822  gdb_108823               CCC1=CC(O)C(O)C1       3.21760    1.002680    0.844250   2.9331   81.17 -0.2493  0.0031  0.2524  1428.0310  0.182537 -424.242894 -424.233443 -424.232499 -424.277472  35.717 -1997.396288 -2010.129700 -2021.984600 -1856.212410
108823  gdb_108824               CCC1=NC(C)C(C)O1       2.67858    1.158550    0.974320   1.3876   83.45 -0.2368  0.0306  0.2674  1359.0355  0.193787 -404.390049 -404.380143 -404.379199 -404.425644  36.264 -2077.466436 -2090.802885 -2103.250781 -1930.183171
108824  gdb_108825               COC1=NC(C)C(C)N1       2.85808    1.194490    0.959840   1.4653   80.10 -0.2134  0.0606  0.2740  1317.8676  0.183110 -420.433398 -420.423856 -420.422911 -420.467608  35.430 -1956.064152 -1968.739834 -1980.594107 -1814.289161
108825  gdb_108826               OCC1=CC(O)C(O)C1       3.35899    1.003350    0.837980   3.6336   73.89 -0.2495  0.0054  0.2549  1370.5906  0.158806 -460.162764 -460.153539 -460.152594 -460.196950  34.513 -1810.780758 -1821.878255 -1832.546536 -1682.465836
108826  gdb_108827               CC1C=C(CO)C2CC12       2.82147    1.198600    0.936450   1.4837   84.82 -0.2159  0.0303  0.2462  1316.1008  0.182616 -387.085973 -387.076933 -387.075989 -387.119668  34.529 -2035.602800 -2048.594747 -2060.449647 -1894.120856
108827  gdb_108828               CC1C=C(CO)C2CN12       3.03292    1.189350    0.947230   2.2147   81.30 -0.2133  0.0208  0.2341  1285.8958  0.170828 -403.123081 -403.114204 -403.113260 -403.156636  33.627 -1910.284233 -1922.489283 -1933.751187 -1775.091812
108828  gdb_108829               CC1C=C(CO)C2NC12       2.87644    1.199320    0.949630   1.8887   80.84 -0.2294  0.0170  0.2465  1287.4044  0.171675 -403.126571 -403.117842 -403.116898 -403.159942  33.448 -1912.474240 -1924.772161 -1936.034065 -1777.166356
108829  gdb_108830               CC1C=C(CO)C2OC12       2.98035    1.200520    0.948690   1.8246   77.31 -0.2322  0.0104  0.2427  1270.2828  0.158480 -423.008814 -422.999994 -422.999050 -423.042405  32.944 -1850.851601 -1862.203866 -1872.872774 -1722.419334
108830  gdb_108831               CC1N=C(CO)N2CC12       2.83222    1.328000    1.015590   3.3254   76.39 -0.2505  0.0000  0.2505  1206.7569  0.159868 -419.193898 -419.185331 -419.184387 -419.227078  32.294 -1806.118367 -1817.628764 -1828.297672 -1677.068003
108831  gdb_108832               CCC1=CC(C)C2CC12       3.16956    1.103140    0.932290   0.2652   92.28 -0.2169  0.0272  0.2440  1389.5188  0.206359 -351.166474 -351.157259 -351.156315 -351.200398  35.699 -2222.451135 -2237.111001 -2250.151893 -2067.997953
108832  gdb_108833               CCC1=CC(C)C2NC12       3.27401    1.107860    0.940180   1.4694   88.88 -0.2237  0.0207  0.2444  1364.2382  0.194964 -367.205680 -367.196585 -367.195641 -367.239596  34.869 -2098.449082 -2112.295068 -2124.742964 -1950.368253
108833  gdb_108834               CCC1=CC(C)C2OC12       3.34846    1.110220    0.946330   1.7714   84.75 -0.2338  0.0075  0.2414  1342.8916  0.182184 -387.089492 -387.080483 -387.079539 -387.123373  34.135 -2037.811005 -2050.822404 -2062.677304 -1896.445777
108834  gdb_108835               CCC1=CC(O)C2CC12       3.22351    1.106320    0.937270   2.0454   84.52 -0.2260  0.0133  0.2392  1333.6357  0.182966 -387.090681 -387.081719 -387.080775 -387.124435  34.450 -2038.557113 -2051.598005 -2063.452905 -1897.112192
108835  gdb_108836               CCC1=CC(O)C2NC12       3.37757    1.117170    0.955480   2.7999   80.89 -0.2302  0.0080  0.2382  1299.4939  0.172010 -403.131552 -403.122927 -403.121983 -403.165066  33.170 -1915.599862 -1927.963044 -1939.224948 -1780.381712
108836  gdb_108837               CCC1=CC(O)C2OC12       3.44163    1.118500    0.959300   2.4820   76.87 -0.2436 -0.0062  0.2374  1281.1180  0.159118 -423.012871 -423.004287 -423.003343 -423.046404  32.549 -1853.397405 -1864.897762 -1875.566670 -1724.928742
108837  gdb_108838               CNC1=NC(C)C2OC12       2.98957    1.301680    1.012520   2.2829   78.25 -0.2200  0.0192  0.2391  1224.1956  0.159662 -419.202122 -419.193327 -419.192383 -419.235522  32.822 -1811.279001 -1822.646326 -1833.315234 -1682.366689
108838  gdb_108839               COC1=NC(C)C2CN12       2.92794    1.381560    1.056850   1.1704   76.62 -0.2361  0.0331  0.2692  1184.6435  0.160140 -419.197666 -419.189159 -419.188215 -419.230731  31.817 -1808.482821 -1820.030869 -1830.699777 -1679.360294
108839  gdb_108840               OCC1=CC(O)C2CC12       2.87443    1.203080    0.944050   3.2772   77.15 -0.2250  0.0155  0.2405  1261.5765  0.159165 -423.009975 -423.001184 -423.000239 -423.043535  33.293 -1851.580139 -1862.950602 -1873.618882 -1723.128419
108840  gdb_108841               OCC1=CC(O)C2NC12       2.99486    1.203980    0.967620   2.7234   72.99 -0.2357  0.0041  0.2398  1225.2368  0.148662 -439.052160 -439.043891 -439.042946 -439.085168  31.769 -1729.447434 -1740.256277 -1750.331561 -1607.026704
108841  gdb_108842               OCC1=CC(O)C2OC12       3.04946    1.203310    0.967650   1.3754   69.00 -0.2489 -0.0100  0.2389  1208.7425  0.135714 -458.933049 -458.924800 -458.923856 -458.966117  31.180 -1666.975148 -1676.907988 -1686.390904 -1551.329632
108842  gdb_108843              CC1CC(=O)C(CO)=C1       2.25053    1.299190    0.869340   2.2049   79.73 -0.2358 -0.0372  0.1986  1341.8704  0.158345 -423.066192 -423.056822 -423.055878 -423.101019  33.916 -1886.856812 -1897.863947 -1908.532855 -1759.200146
108843  gdb_108844              CC1NC(=O)C(CO)=C1       2.35364    1.315890    0.890210   2.6711   75.95 -0.2415 -0.0172  0.2243  1299.3771  0.147204 -439.134964 -439.125650 -439.124706 -439.169540  33.604 -1781.407690 -1791.560785 -1801.636697 -1659.970893
108844  gdb_108845              CC1OC(=N)C(CO)=C1       2.43303    1.314520    0.902460   2.0396   77.65 -0.2408 -0.0204  0.2204  1289.0083  0.147243 -439.112736 -439.103720 -439.102776 -439.146721  32.988 -1767.459420 -1777.799513 -1787.875425 -1645.651765
108845  gdb_108846              CC1OC(=O)C(CO)=C1       2.45113    1.313600    0.904400   3.6949   72.02 -0.2662 -0.0340  0.2321  1270.1539  0.135089 -459.014317 -459.005445 -459.004501 -459.048279  31.977 -1717.971550 -1727.513452 -1736.996368 -1602.887027
108846  gdb_108847                CCC1=CC(C)CC1=O       2.89240    1.132480    0.890240   3.1680   86.95 -0.2339 -0.0382  0.1957  1389.6837  0.182035 -387.146622 -387.137075 -387.136131 -387.181591  35.112 -2073.660594 -2086.334393 -2098.189293 -1932.978096
108847  gdb_108848                CCC1=CC(C)NC1=O       3.02593    1.163450    0.916060   3.8052   83.38 -0.2396 -0.0188  0.2208  1340.5491  0.170992 -403.215721 -403.206272 -403.205328 -403.250300  34.750 -1968.416667 -1980.262782 -1991.524686 -1833.866815
108848  gdb_108849                CCC1=CC(C)OC1=N       3.04137    1.174350    0.926360   2.9977   84.93 -0.2404 -0.0220  0.2184  1332.2083  0.171026 -403.193049 -403.183885 -403.182941 -403.227115  34.127 -1954.189783 -1966.214738 -1977.476642 -1819.318018
108849  gdb_108850                CCC1=CC(C)OC1=O       3.10674    1.177030    0.932220   4.3654   79.31 -0.2639 -0.0352  0.2287  1309.9136  0.158880 -423.095140 -423.086120 -423.085175 -423.129162  33.132 -1905.021943 -1916.248706 -1926.916987 -1776.860132
108850  gdb_108851                CCC1=CC(O)CC1=O       2.93448    1.130600    0.887160   2.0274   79.34 -0.2403 -0.0500  0.1904  1336.9597  0.158563 -423.068777 -423.059516 -423.058572 -423.103562  33.870 -1888.478923 -1899.554457 -1910.223365 -1760.795902
108851  gdb_108852                CNC1=NC(C)CC1=O       2.31297    1.382780    0.915780   0.6827   80.61 -0.2255 -0.0496  0.1759  1303.4025  0.158951 -419.255758 -419.246162 -419.245218 -419.291040  34.133 -1844.936073 -1855.800764 -1866.469672 -1717.204734
108852  gdb_108853                OCC1=CC(O)CC1=O       2.27811    1.299420    0.866710   1.9048   72.23 -0.2420 -0.0493  0.1928  1291.9194  0.134786 -458.988296 -458.979203 -458.978259 -459.022928  32.708 -1701.643138 -1711.046361 -1720.529277 -1586.979046
108853  gdb_108854               CC1CC(C)C(CO)=C1       2.06614    1.259710    0.842920   1.5043   89.03 -0.2230  0.0348  0.2578  1451.1877  0.204922 -388.309037 -388.298894 -388.297950 -388.344071  37.799 -2175.234848 -2189.311758 -2202.352650 -2021.222177
108854  gdb_108855               CC1CC(O)C(CO)=C1       2.10542    1.253670    0.854290   2.1140   81.07 -0.2420  0.0162  0.2582  1397.7093  0.181846 -424.236042 -424.226285 -424.225340 -424.270811  36.379 -1993.096596 -2005.637991 -2017.492263 -1852.032573
108855  gdb_108856                 CC1CC(O)C=C1CO       2.08947    1.262100    0.848560   3.2660   81.38 -0.2340  0.0209  0.2549  1392.9642  0.181626 -424.233847 -424.224011 -424.223066 -424.268764  36.479 -1991.719214 -2004.211035 -2016.065308 -1850.748062
108856  gdb_108857               CC1OC(C)C(CO)=C1       2.29462    1.249210    0.897190   2.2506   82.18 -0.2251  0.0252  0.2503  1363.1876  0.180629 -424.235138 -424.225178 -424.224234 -424.270193  36.385 -1992.529328 -2004.943338 -2016.798238 -1851.644772
108857  gdb_108858                 CCC1=CC(C)CC1C       2.54725    1.097900    0.855990   0.3000   96.18 -0.2245  0.0321  0.2566  1504.0975  0.228629 -352.389461 -352.379155 -352.378211 -352.424609  38.985 -2362.034865 -2377.787223 -2392.014107 -2194.978791
108858  gdb_108859                 CCC1=CC(C)CC1O       2.64616    1.099520    0.865970   1.3522   88.91 -0.2354  0.0219  0.2574  1452.7656  0.205293 -388.315684 -388.305614 -388.304670 -388.351147  37.669 -2179.405900 -2193.528618 -2206.569510 -2025.662430
108859  gdb_108860                 CCC1=CC(C)OC1C       2.70465    1.129280    0.914080   1.5886   89.30 -0.2246  0.0233  0.2480  1413.5417  0.204365 -388.315839 -388.305692 -388.304748 -388.351117  37.591 -2179.503164 -2193.577564 -2206.618456 -2025.643605
108860  gdb_108861                 CCC1=CC(O)CC1C       2.57113    1.099200    0.860300   2.0363   88.45 -0.2354  0.0190  0.2544  1444.1074  0.205341 -388.314398 -388.304393 -388.303449 -388.349424  37.668 -2178.598924 -2192.762430 -2205.803322 -2024.581232
108861  gdb_108862                 CCC1=CC(O)CC1O       2.77195    1.134120    0.994260   2.4517   81.02 -0.2435  0.0083  0.2518  1309.7628  0.182351 -424.239538 -424.229969 -424.229025 -424.274165  35.958 -1995.290367 -2007.949734 -2019.804634 -1854.137238
108862  gdb_108863                 COC1=NC(C)CN1C       2.26791    1.431170    0.933540   1.3746   81.85 -0.2038  0.0616  0.2654  1317.1776  0.182613 -420.428152 -420.418321 -420.417377 -420.462884  35.273 -1952.772240 -1965.266572 -1977.121472 -1811.324809
108863  gdb_108864                 OCC1=CC(O)CC1O       2.50210    1.210580    0.994560   2.1105   73.10 -0.2487  0.0023  0.2510  1248.1418  0.158912 -460.159180 -460.149954 -460.149010 -460.193300  34.597 -1808.531766 -1819.628635 -1830.297543 -1680.175428
108864  gdb_108865                 CC1CCCC(CO)=C1       2.31772    1.196350    0.833060   1.4819   89.10 -0.2237  0.0349  0.2586  1447.1846  0.206388 -388.313016 -388.303367 -388.302423 -388.347474  36.577 -2177.731706 -2192.118605 -2205.159497 -2023.357590
108865  gdb_108866                 CC1CCOC(CO)=N1       2.41635    1.334730    0.903400   3.9584   77.37 -0.2535  0.0201  0.2736  1308.4755  0.171580 -440.309901 -440.300922 -440.299978 -440.343721  33.593 -1890.839612 -1902.980028 -1914.241932 -1755.557456
108866  gdb_108867                 CC1COCC(CO)=C1       2.41355    1.213480    0.849160   1.6555   81.97 -0.2325  0.0270  0.2595  1388.3498  0.182294 -424.228016 -424.218538 -424.217594 -424.262437  35.092 -1988.060209 -2000.776678 -2012.631579 -1846.777812
108867  gdb_108868                 CC1OCCC(CO)=C1       2.53733    1.187300    0.856570   2.3481   82.33 -0.2313  0.0286  0.2599  1382.4330  0.182159 -424.233235 -424.223790 -424.222846 -424.267597  35.134 -1991.335178 -2004.072356 -2015.927256 -1850.015759
108868  gdb_108869                 CCC1=CC(C)CCC1       2.66763    1.056160    0.826580   0.2517   96.45 -0.2253  0.0310  0.2563  1532.4185  0.229997 -352.392752 -352.382914 -352.381969 -352.427444  37.797 -2364.099997 -2380.146030 -2394.372286 -2196.757779
108869  gdb_108870                 CCC1=CC(C)COC1       2.80879    1.071600    0.842550   1.2316   89.43 -0.2337  0.0239  0.2576  1474.9411  0.206008 -388.308495 -388.298860 -388.297915 -388.343099  36.276 -2174.894738 -2189.290422 -2202.330687 -2020.612238
108870  gdb_108871                 CCC1=CC(C)OCC1       2.93092    1.057010    0.848770   1.2867   89.64 -0.2329  0.0248  0.2577  1466.9910  0.205910 -388.312844 -388.303255 -388.302311 -388.347386  36.286 -2177.623775 -2192.048324 -2205.089216 -2023.302369
108871  gdb_108872                 CCC1=CC(O)CCC1       2.70501    1.055870    0.827780   1.9575   88.79 -0.2327  0.0181  0.2508  1477.7566  0.206613 -388.317515 -388.307953 -388.307009 -388.351988  36.567 -2180.554869 -2194.996362 -2208.037254 -2026.190165
108872  gdb_108873                 CCC1=CC(O)COC1       2.85029    1.072100    0.845080   2.2955   81.85 -0.2377  0.0099  0.2476  1419.4380  0.182588 -424.231895 -424.222542 -424.221598 -424.266271  35.040 -1990.494316 -2003.289225 -2015.144125 -1849.183682
108873  gdb_108874                 CCC1=NC(C)CCO1       2.68147    1.173720    0.926040   1.7042   84.73 -0.2372  0.0306  0.2677  1378.9797  0.194731 -404.385146 -404.375660 -404.374716 -404.419838  35.317 -2074.389759 -2087.989762 -2100.437658 -1926.539854
108874  gdb_108875                 OCC1=CC(O)CCC1       2.35161    1.198910    0.835580   3.1808   81.51 -0.2312  0.0210  0.2522  1394.5077  0.182981 -424.237697 -424.228330 -424.227386 -424.271874  35.361 -1994.135123 -2006.921247 -2018.776147 -1852.699615
108875  gdb_108876                 OCC1=CC(O)COC1       2.45288    1.215690    0.853020   3.2683   74.46 -0.2365  0.0120  0.2485  1335.1573  0.158926 -460.151316 -460.142157 -460.141213 -460.185403  33.826 -1803.597035 -1814.735948 -1825.404856 -1675.219989
108876  gdb_108877                CCC1=CC(=NC)OC1       5.12738    0.826610    0.756880   3.3600   89.68 -0.2255 -0.0189  0.2066  1575.8741  0.170353 -403.179738 -403.170089 -403.169145 -403.215503  34.086 -1945.837011 -1957.557624 -1968.819528 -1812.031384
108877  gdb_108878                CN=C1C=C(CO1)CO       4.53012    0.880090    0.747190   4.4651   82.26 -0.2258 -0.0182  0.2077  1503.7828  0.146437 -439.098140 -439.088603 -439.087658 -439.134460  32.925 -1758.300298 -1768.313459 -1778.388744 -1637.957877
108878  gdb_108879                CNC1=CC(OC1)=NC       4.70227    0.891010    0.760290   5.1098   87.84 -0.1993  0.0064  0.2056  1514.6563  0.159067 -419.228100 -419.218452 -419.217508 -419.263307  34.058 -1827.580429 -1838.412490 -1849.081398 -1699.802027
108879  gdb_108880                CCC1=CC(CC1)C#C       3.44807    0.888010    0.803130   1.1360   92.04 -0.2339  0.0232  0.2571  1524.2270  0.181869 -349.944320 -349.934787 -349.933843 -349.979078  35.731 -2083.390121 -2096.073333 -2107.928233 -1942.831242
108880  gdb_108881                CCC1=CC(CC1)C#N       3.46105    0.890940    0.806190   4.6414   86.50 -0.2524  0.0060  0.2584  1491.7572  0.171734 -366.053597 -366.044432 -366.043487 -366.088220  33.575 -2003.358251 -2015.383205 -2026.644482 -1869.092032
108881  gdb_108882                CCC1=CC(NC1)C#N       3.10742    0.980890    0.901690   3.7333   82.47 -0.2374 -0.0001  0.2374  1380.7726  0.160307 -382.089640 -382.080576 -382.079632 -382.124102  32.993 -1877.371386 -1888.570539 -1899.239447 -1749.381513
108882  gdb_108883                CCC1=CC(OC1)C#C       3.23425    0.961980    0.880940   2.1408   84.37 -0.2401  0.0126  0.2527  1410.2985  0.157626 -385.859751 -385.850391 -385.849447 -385.894608  34.154 -1893.989079 -1905.003117 -1915.672025 -1766.607262
108883  gdb_108884                CCC1=CC(OC1)C#N       3.23037    0.970770    0.889530   4.9258   78.97 -0.2600 -0.0067  0.2532  1375.4890  0.147429 -401.966942 -401.957969 -401.957025 -402.001522  32.076 -1812.648225 -1823.015929 -1833.091841 -1691.469962
108884  gdb_108885                CCC1=NC(CO1)C#C       3.17004    1.058400    0.859170   1.2620   79.35 -0.2514  0.0204  0.2718  1373.0135  0.146560 -401.938006 -401.928746 -401.927802 -401.973388  33.040 -1794.490625 -1804.678233 -1814.754145 -1673.815624
108885  gdb_108886                CNC1=NC(CN1)C#N       3.27413    1.070310    0.859820   6.1562   75.56 -0.2308  0.0271  0.2579  1327.7062  0.138158 -414.215175 -414.206310 -414.205366 -414.249456  31.538 -1658.937386 -1668.483053 -1677.965969 -1543.588681
108886  gdb_108887                CNC1=NC(CO1)C#C       4.50853    0.938550    0.857610   2.0436   77.49 -0.2194  0.0423  0.2616  1368.1940  0.135793 -417.987034 -417.977847 -417.976903 -418.021971  32.507 -1676.651965 -1685.996201 -1695.479117 -1562.075096
108887  gdb_108888                CNC1=NC(CO1)C#N       4.05486    0.983300    0.910260   5.0372   72.12 -0.2353  0.0235  0.2588  1298.8726  0.125555 -434.095060 -434.086236 -434.085292 -434.129739  30.436 -1595.835081 -1604.517923 -1613.407843 -1487.473689
108888  gdb_108889                COC1=NC(CN1)C#C       3.40604    1.076640    0.864160   1.7865   76.17 -0.2246  0.0417  0.2663  1322.6499  0.136105 -417.982981 -417.974120 -417.973176 -418.016883  32.204 -1674.108671 -1683.657475 -1693.140391 -1558.882331
108889  gdb_108890                COC1=NC(CN1)C#N       3.39247    1.086010    0.870570   4.6466   70.95 -0.2421  0.0221  0.2642  1289.6519  0.125825 -434.090868 -434.082353 -434.081408 -434.124644  30.142 -1593.204563 -1602.081305 -1610.970598 -1484.276531
108890  gdb_108891        [NH3+]CC1=N[C-](CO1)C#N       4.54856    0.732090    0.635240   4.0513   84.82 -0.2382 -0.0923  0.1459  1696.3771  0.120489 -434.070460 -434.059673 -434.058729 -434.107975  35.657 -1580.398359 -1587.849401 -1596.739321 -1473.816583
108891  gdb_108892                OCC1=CC(CC1)C#C       3.09184    0.976670    0.781130   2.3326   84.82 -0.2328  0.0255  0.2583  1457.8598  0.158111 -385.863798 -385.854435 -385.853491 -385.898280  34.553 -1896.528608 -1907.540764 -1918.209672 -1768.911475
108892  gdb_108893                OCC1=CC(CC1)C#N       3.10862    0.980220    0.784450   5.6929   79.29 -0.2511  0.0081  0.2592  1425.4827  0.147973 -401.973063 -401.964080 -401.963136 -402.007371  32.391 -1816.489208 -1826.850636 -1836.926548 -1695.140262
108893  gdb_108894                OCC1=CC(NC1)C#N       3.11066    1.024820    0.860370   4.7323   75.37 -0.2381  0.0015  0.2396  1336.2619  0.136480 -418.008706 -417.999790 -417.998846 -418.042990  31.834 -1690.251340 -1699.765631 -1709.248547 -1575.264708
108894  gdb_108895                OCC1=CC(OC1)C#C       3.16311    1.017120    0.842250   2.8786   77.30 -0.2407  0.0141  0.2548  1361.2902  0.133815 -421.778701 -421.769486 -421.768542 -421.813436  32.971 -1706.796242 -1716.123536 -1725.606452 -1592.452807
108895  gdb_108896                OCC1=CC(OC1)C#N       3.19381    1.020760    0.848070   5.7831   71.91 -0.2603 -0.0054  0.2549  1329.2942  0.123594 -437.885821 -437.876997 -437.876052 -437.920237  30.900 -1625.410835 -1634.094304 -1642.983597 -1517.244598
108896  gdb_108897                OCC1=NC(CN1)C#C       3.16750    1.066710    0.842220   3.7485   76.31 -0.2379  0.0147  0.2526  1339.1707  0.135847 -417.978392 -417.969497 -417.968553 -418.012435  32.602 -1671.229032 -1680.756501 -1690.239417 -1556.091171
108897  gdb_108898                OCC1=NC(CN1)C#N       4.08492    0.920980    0.845020   4.3290   70.88 -0.2442 -0.0031  0.2410  1345.5031  0.125902 -434.083768 -434.075279 -434.074335 -434.117640  30.510 -1588.749249 -1597.642307 -1606.532227 -1479.881458
108898  gdb_108899                OCC1=NC(CO1)C#C       3.19517    1.078860    0.872120   2.9379   72.12 -0.2663  0.0082  0.2744  1301.2433  0.123197 -437.858058 -437.849116 -437.848172 -437.892893  31.588 -1607.989302 -1616.598726 -1625.488646 -1500.085992
108899  gdb_108900                CCC1=CC(CC1)C=O       3.62553    0.835180    0.755500   3.3874   87.25 -0.2357 -0.0216  0.2140  1573.5598  0.181944 -387.123989 -387.114444 -387.113500 -387.159518  34.445 -2059.458183 -2072.133237 -2083.988137 -1919.127090
108900  gdb_108901                CCC1=CC(OC1)C=O       3.08620    0.987870    0.952470   3.5526   79.43 -0.2276 -0.0250  0.2025  1353.7207  0.157581 -423.039210 -423.029942 -423.028998 -423.074377  32.855 -1869.925364 -1880.996506 -1891.665414 -1742.482051
108901  gdb_108902                CCC1=CN(CC1)C=O       3.59024    0.911450    0.770400   4.1043   87.90 -0.2035  0.0021  0.2056  1512.9008  0.171396 -403.195596 -403.186244 -403.185300 -403.230709  33.391 -1955.788048 -1967.695032 -1978.956936 -1821.573286
108902  gdb_108903                CCC1=NC(CO1)C=O       3.40063    1.019150    0.874050   1.9718   73.79 -0.2441 -0.0307  0.2134  1359.0051  0.146754 -439.120608 -439.111521 -439.110577 -439.155770  31.696 -1772.399171 -1782.694711 -1792.770623 -1651.330094
108903  gdb_108904                CNC1=NC(CO1)C=O       3.97192    0.974670    0.920990   2.7160   71.92 -0.2168 -0.0210  0.1958  1312.1500  0.135960 -455.170351 -455.161292 -455.160348 -455.205368  31.198 -1655.009179 -1664.433110 -1673.916026 -1540.226488
108904  gdb_108905                COC1=NC(CN1)C=O       3.60294    1.056910    0.919270   3.0124   70.38 -0.2216 -0.0200  0.2016  1278.8209  0.136109 -455.165473 -455.156656 -455.155712 -455.199790  31.016 -1651.948190 -1661.523978 -1671.006894 -1536.726243
108905  gdb_108906                OCC1=CC(CC1)C=O       3.10413    0.926180    0.744120   4.6084   79.97 -0.2346 -0.0201  0.2145  1497.5378  0.158169 -423.043519 -423.034160 -423.033216 -423.078746  33.275 -1872.629301 -1883.643339 -1894.312247 -1745.223638
108906  gdb_108907                OCC1=CC(OC1)C=O       3.28682    1.002530    0.886080   4.0202   72.36 -0.2276 -0.0240  0.2036  1323.3659  0.133809 -458.958381 -458.949297 -458.948353 -458.993217  31.665 -1682.871206 -1692.280076 -1701.762992 -1568.335126
108907  gdb_108908                C1CN(C=C1CO)C=O       2.79282    1.078090    0.789700   5.2544   80.21 -0.2023  0.0041  0.2065  1403.9023  0.147497 -439.114405 -439.105117 -439.104173 -439.149848  32.231 -1768.506732 -1778.676143 -1788.752055 -1647.613986
108908  gdb_108909                OCC1=NC(CN1)C=O       3.32060    1.033010    0.862090   2.7858   70.61 -0.2346 -0.0314  0.2032  1319.8363  0.135868 -455.160908 -455.152012 -455.151068 -455.195525  31.445 -1649.083612 -1658.609826 -1668.092742 -1534.049917
108909  gdb_108910                OCC1=NC(CO1)C=O       3.46060    1.032000    0.881580   2.1050   66.60 -0.2568 -0.0407  0.2161  1290.6440  0.123329 -475.040205 -475.031395 -475.030451 -475.074940  30.311 -1585.612332 -1594.303959 -1603.193879 -1477.390247
108910  gdb_108911             CC12CC(C1)C(CO)=C2       3.36378    1.120800    0.975640   1.4188   84.94 -0.2099  0.0264  0.2363  1298.1712  0.182381 -387.058340 -387.049527 -387.048583 -387.091663  34.251 -2018.262844 -2031.397235 -2043.252135 -1876.547467
108911  gdb_108912             CC12CC(O1)C(CO)=C2       3.57753    1.113680    0.981190   0.7588   76.71 -0.2284  0.0050  0.2334  1258.9079  0.158299 -422.979801 -422.971261 -422.970317 -423.012907  32.894 -1832.645682 -1844.173650 -1854.842558 -1703.909073
108912  gdb_108913               CCC1=CC2(C)CC1C2       3.62561    1.065350    1.006980   0.1580   92.24 -0.2112  0.0235  0.2347  1346.4335  0.206052 -351.139690 -351.130709 -351.129765 -351.173142  35.471 -2205.643934 -2220.450637 -2233.491529 -2050.894567
108913  gdb_108914               CCC1=CC2(C)CC1O2       3.87444    1.077060    1.017000   1.7810   84.26 -0.2216  0.0103  0.2319  1300.6942  0.181658 -387.059631 -387.050760 -387.049816 -387.093182  34.293 -2019.072958 -2032.170954 -2044.025854 -1877.500653
108914  gdb_108915               CCC1=CC2(O)CC1C2       3.69441    1.070440    1.014350   1.5066   84.44 -0.2172  0.0179  0.2351  1289.0387  0.182497 -387.065376 -387.056681 -387.055737 -387.098586  34.315 -2022.677998 -2035.886435 -2047.741335 -1880.891712
108915  gdb_108916               OCC1=CC2(O)CC1C2       3.45570    1.122450    0.981210   2.3101   77.19 -0.2158  0.0205  0.2363  1243.7210  0.158790 -422.984107 -422.975580 -422.974636 -423.017188  33.100 -1835.347736 -1846.883861 -1857.552769 -1706.595439
108916  gdb_108917               CC12CC1CC(CO)=C2       3.18155    1.095980    0.921170   1.4683   85.32 -0.2135  0.0301  0.2436  1346.1076  0.182164 -387.089861 -387.080728 -387.079784 -387.123550  34.953 -2038.042555 -2050.976143 -2062.831043 -1896.556846
108917  gdb_108918               CC12CC1NC(CO)=N2       3.23794    1.214650    0.990060   3.6712   76.94 -0.2252  0.0231  0.2483  1234.8162  0.159191 -419.207774 -419.198935 -419.197991 -419.241113  33.651 -1814.825681 -1826.165397 -1836.834305 -1685.875092
108918  gdb_108919               CC12CC1OC(CO)=N2       3.33301    1.214210    1.002530   2.9633   72.72 -0.2498  0.0140  0.2638  1213.4885  0.146965 -439.086669 -439.078064 -439.077119 -439.119962  32.202 -1751.102143 -1761.700142 -1771.775427 -1628.860252
108919  gdb_108920               CC12CN1CC(CO)=C2       3.32368    1.104740    0.934880   2.1261   81.77 -0.2107  0.0209  0.2316  1312.6104  0.170350 -403.127782 -403.118769 -403.117825 -403.161445  34.085 -1913.234153 -1925.353862 -1936.615766 -1778.109502
108920  gdb_108921               CC12NC1CC(CO)=C2       3.25960    1.091730    0.919780   1.9013   81.23 -0.2255  0.0173  0.2428  1326.6759  0.171076 -403.132542 -403.123720 -403.122776 -403.165880  33.964 -1916.221096 -1928.460659 -1939.722563 -1780.892505
108921  gdb_108922               CC12OC1CC(CO)=C2       3.31861    1.095910    0.917900   1.0504   77.17 -0.2366  0.0049  0.2415  1308.3581  0.158149 -423.018506 -423.009737 -423.008793 -423.051845  33.367 -1856.933418 -1868.317686 -1878.986594 -1728.343019
108922  gdb_108923               CCC1=CC2(C)CC2C1       3.49965    1.011900    0.917870   0.2314   92.72 -0.2145  0.0282  0.2426  1424.8697  0.205852 -351.170481 -351.161168 -351.160224 -351.204394  36.166 -2224.965564 -2239.563933 -2252.604825 -2070.505479
108923  gdb_108924               CCC1=CC2(C)NC2C1       3.63509    1.012610    0.914850   1.4376   89.12 -0.2201  0.0230  0.2431  1405.7841  0.194405 -367.211348 -367.202181 -367.201237 -367.245197  35.374 -2102.005803 -2115.806608 -2128.254504 -1953.882931
108924  gdb_108925               CCC1=CC2(C)OC2C1       3.73950    1.012340    0.912240   1.9720   84.99 -0.2314  0.0105  0.2419  1388.4443  0.181469 -387.097669 -387.088531 -387.087587 -387.131561  34.791 -2042.942146 -2055.872596 -2067.727496 -1901.583821
108925  gdb_108926               CCC1=CC2(O)CC2C1       3.61469    1.011430    0.919990   1.3064   85.06 -0.2189  0.0240  0.2428  1373.3861  0.182136 -387.092281 -387.083230 -387.082285 -387.125994  35.073 -2039.561127 -2052.546171 -2064.400444 -1898.090478
108926  gdb_108927               CCC1=NC2(C)CC2O1       3.30341    1.190860    0.988210   0.8859   79.96 -0.2355  0.0268  0.2624  1283.3315  0.170353 -403.166493 -403.157579 -403.156635 -403.200217  33.646 -1937.525654 -1949.707486 -1960.969390 -1802.439281
108927  gdb_108928               CNC1=NC2(C)CC2O1       4.08402    1.129890    1.003670   1.4617   78.14 -0.2072  0.0571  0.2643  1253.8634  0.159543 -419.214689 -419.205881 -419.204937 -419.248052  33.097 -1819.164906 -1830.524074 -1841.192982 -1690.229377
108928  gdb_108929               COC1=NC2(C)CC2N1       3.37327    1.245450    1.025660   1.5201   77.06 -0.2135  0.0572  0.2707  1216.6493  0.159287 -419.210738 -419.201914 -419.200969 -419.243964  33.325 -1816.685618 -1828.034746 -1838.703026 -1687.664120
108929  gdb_108930               OCC1=CC2(O)CC2C1       3.28762    1.093700    0.923540   1.9205   77.66 -0.2180  0.0258  0.2438  1295.9983  0.158373 -423.011714 -423.002832 -423.001888 -423.045180  33.896 -1852.671377 -1863.984737 -1874.653645 -1724.160671
108930  gdb_108931               CCC1=CC2(CC1)CC2       3.73431    0.939060    0.856670   0.3049   94.83 -0.2100  0.0323  0.2424  1488.0348  0.206277 -351.167852 -351.158579 -351.157635 -351.202229  35.612 -2223.315843 -2237.939312 -2250.980205 -2069.146922
108931  gdb_108932               CCC1=CC2(CC2)OC1       4.14132    0.946100    0.873020   1.6708   88.46 -0.2046  0.0216  0.2263  1435.1744  0.181772 -387.087227 -387.078130 -387.077186 -387.121567  34.301 -2036.389697 -2049.345875 -2061.200775 -1895.312496
108932  gdb_108933               CCC1=CC2(CN2)CC1       3.89872    0.936640    0.850040   1.6992   91.70 -0.2140  0.0204  0.2345  1466.6705  0.195145 -367.211335 -367.202211 -367.201266 -367.245737  34.665 -2101.997645 -2115.825434 -2128.272702 -1954.221786
108933  gdb_108934               CCC1=CC2(CO2)CC1       3.94327    0.934310    0.847530   2.2319   87.08 -0.2303  0.0161  0.2464  1449.4767  0.182315 -387.094764 -387.085722 -387.084778 -387.129209  33.946 -2041.119232 -2054.109923 -2065.964823 -1900.107920
108934  gdb_108935               CCC1=NC2(CC2)CO1       4.14636    1.007490    0.923480   1.0703   82.49 -0.2227  0.0276  0.2503  1361.0299  0.171184 -403.164848 -403.155995 -403.155051 -403.199136  32.899 -1936.493402 -1948.713512 -1959.975416 -1801.760944
108935  gdb_108936               CNC1=NC2(CC2)CO1       4.72872    1.014440    0.909490   1.6053   80.17 -0.1981  0.0612  0.2593  1333.4217  0.160134 -419.213563 -419.204707 -419.203763 -419.247768  32.472 -1818.458331 -1829.787379 -1840.456287 -1690.051164
108936  gdb_108937               COC1=NC2(CC2)CN1       3.47129    1.171980    0.957540   1.5065   78.34 -0.2020  0.0601  0.2621  1266.1734  0.160412 -419.209031 -419.200461 -419.199517 -419.242377  32.220 -1815.614460 -1827.122975 -1837.791883 -1686.668263
108937  gdb_108938               C1CC2(CC2)C=C1CO       3.19825    1.044720    0.856030   1.5587   87.44 -0.2090  0.0349  0.2439  1404.5685  0.182534 -387.087514 -387.078390 -387.077446 -387.121745  34.437 -2036.569792 -2049.509027 -2061.363927 -1895.424192
108938  gdb_108939               C1CC12C=C(CO2)CO       3.53676    1.042470    0.870230   2.3541   81.10 -0.2048  0.0237  0.2285  1353.7959  0.158041 -423.006301 -422.997368 -422.996423 -423.040440  33.095 -1849.274671 -1860.556027 -1871.224308 -1721.186278
108939  gdb_108940               OCC1=CC2(CN2)CC1       3.23773    1.054010    0.859610   2.5284   84.17 -0.2129  0.0229  0.2358  1375.0447  0.171512 -403.131130 -403.122210 -403.121266 -403.165162  33.440 -1915.335053 -1927.513120 -1938.775024 -1780.441953
108940  gdb_108941               OCC1=CC2(CO2)CC1       3.28538    1.040400    0.850500   1.6238   79.28 -0.2366  0.0107  0.2473  1364.8292  0.158912 -423.015815 -423.007060 -423.006115 -423.050164  32.571 -1855.244791 -1866.637845 -1877.306125 -1727.288176
108941  gdb_108942               OCC1=NC2(CC2)CN1       3.27146    1.152750    0.928580   3.5939   78.70 -0.2151  0.0241  0.2392  1283.8887  0.160190 -419.205288 -419.196682 -419.195738 -419.238760  32.617 -1813.265694 -1824.751619 -1835.420527 -1684.398563
108942  gdb_108943               C1CC12COC(=N2)CO       3.37555    1.144490    0.928050   3.0030   74.70 -0.2367  0.0181  0.2548  1270.6336  0.147631 -439.085734 -439.077147 -439.076202 -439.119569  31.555 -1750.515422 -1761.124716 -1771.200001 -1628.613641
108943  gdb_108944               CC1C2C=C(CO)CN12       3.27203    1.079700    1.054600   2.2587   81.04 -0.2072  0.0192  0.2264  1255.2236  0.170957 -403.122830 -403.113991 -403.113047 -403.156380  33.459 -1910.126728 -1922.355624 -1933.617528 -1774.931169
108944  gdb_108945               CC1C2CC(CO)=CC12       3.13185    1.073350    1.030740   1.5010   84.51 -0.2134  0.0288  0.2422  1291.1993  0.182661 -387.086026 -387.076959 -387.076014 -387.119873  34.412 -2035.636058 -2048.611062 -2060.465335 -1894.249496
108945  gdb_108946               CC1C2NC(CO)=NC12       3.21920    1.176030    1.121040   3.7943   75.72 -0.2173  0.0211  0.2384  1182.2898  0.159867 -419.202648 -419.193812 -419.192868 -419.236354  32.993 -1811.609070 -1822.950668 -1833.619576 -1682.888777
108946  gdb_108947               CC1C2OC(CO)=NC12       3.32170    1.174280    1.132830   3.0072   71.96 -0.2469  0.0126  0.2595  1163.5037  0.147533 -439.081364 -439.072761 -439.071817 -439.115008  31.565 -1747.773207 -1758.372462 -1768.448374 -1625.751572
108947  gdb_108948               CCC1=CC2C(C)C2C1       3.40401    1.015090    0.994940   0.2437   92.00 -0.2142  0.0270  0.2412  1376.3295  0.206301 -351.166752 -351.157488 -351.156544 -351.200844  35.640 -2222.625583 -2237.254700 -2250.295592 -2068.277822
108948  gdb_108949               CCC1=CC2C(O)C2C1       3.50511    1.040880    1.020910   1.7787   84.39 -0.2187  0.0146  0.2333  1305.4964  0.182970 -387.091000 -387.082181 -387.081237 -387.124526  34.190 -2038.757288 -2051.887914 -2063.742814 -1897.169295
108949  gdb_108950               CCC1=NC2C(C)C2O1       2.92911    1.309560    1.161950   1.2056   79.24 -0.2324  0.0220  0.2545  1174.6777  0.171101 -403.160453 -403.151572 -403.150628 -403.194569  32.932 -1933.735499 -1945.938039 -1957.199943 -1798.895111
108950  gdb_108951               CCC1=NC2C(O)C2O1       3.01811    1.375070    1.226410   0.4407   71.87 -0.2368  0.0185  0.2553  1095.8913  0.147363 -439.082460 -439.073772 -439.072828 -439.116566  31.675 -1748.460957 -1759.006873 -1769.082785 -1626.729231
108951  gdb_108952               CN1C2CC(CO)=CC12       3.27698    1.092070    1.052230   2.7274   80.88 -0.2146  0.0156  0.2301  1247.4098  0.170752 -403.118466 -403.109579 -403.108634 -403.152082  33.524 -1907.388279 -1919.587054 -1930.848331 -1772.234136
108952  gdb_108953               CNC1=NC2C(C)C2O1       3.39743    1.182310    1.147610   1.4279   76.89 -0.2089  0.0587  0.2676  1186.3747  0.159969 -419.211274 -419.202375 -419.201431 -419.245129  32.614 -1817.021963 -1828.324028 -1838.992936 -1688.395168
108953  gdb_108954               CNC1=NC2C(N)C2O1       3.38311    1.233830    1.179940   2.3967   72.51 -0.2150  0.0518  0.2668  1133.9081  0.149151 -435.254253 -435.245457 -435.244513 -435.287986  32.250 -1695.387501 -1705.865019 -1715.940931 -1573.061524
108954  gdb_108955               CNC1=NC2C(O)C2O1       3.42386    1.255350    1.186690   1.4936   69.28 -0.2165  0.0484  0.2650  1108.6031  0.136545 -455.133144 -455.124689 -455.123745 -455.166332  31.218 -1631.661452 -1641.464398 -1650.947314 -1515.731047
108955  gdb_108956               COC1=NC2C(C)C2N1       3.27629    1.227010    1.167690   1.5235   75.92 -0.2057  0.0545  0.2602  1161.0560  0.160061 -419.206239 -419.197425 -419.196481 -419.239874  32.561 -1813.862455 -1825.217858 -1835.886766 -1685.097608
108956  gdb_108957               COC1=NC2C(N)C2N1       3.35945    1.252760    1.191490   2.1295   72.02 -0.2092  0.0479  0.2571  1119.1012  0.149411 -435.249681 -435.241109 -435.240165 -435.282787  32.095 -1692.518530 -1703.136610 -1713.212522 -1569.799105
108957  gdb_108958               COC1=NC2C(O)C2N1       3.40936    1.275710    1.212590   0.6932   68.58 -0.2118  0.0440  0.2558  1088.3963  0.136817 -455.130298 -455.121979 -455.121035 -455.163231  30.991 -1629.875561 -1639.763848 -1649.246764 -1513.785141
108958  gdb_108959               NC1C2NC(CO)=NC12       2.91745    1.380850    1.213160   1.0395   72.03 -0.2075  0.0116  0.2191  1082.0559  0.149479 -435.242781 -435.234128 -435.233184 -435.276627  32.486 -1688.188718 -1698.755969 -1708.831881 -1565.933649
108959  gdb_108960               OCC1=CC2C(O)C2C1       2.95610    1.235230    1.128000   2.8585   77.34 -0.2192  0.0054  0.2245  1163.1839  0.159437 -423.010592 -423.001995 -423.001051 -423.044092  32.846 -1851.967312 -1863.459512 -1874.128420 -1723.477941
108960  gdb_108961               OCC1=NC2C(O)C2N1       3.35264    1.214000    1.162430   2.7041   68.39 -0.2232  0.0135  0.2367  1111.7847  0.136334 -455.126405 -455.117879 -455.116935 -455.159796  31.614 -1627.432669 -1637.191061 -1646.673977 -1511.629648
108961  gdb_108962               OCC1=NC2C(O)C2O1       3.44911    1.208860    1.171000   2.7149   64.82 -0.2506  0.0096  0.2602  1096.9097  0.123960 -475.002343 -474.994055 -474.993111 -475.035585  30.250 -1561.853586 -1570.872773 -1579.762693 -1452.694630
108962  gdb_108963               CCC1=CC2C3CC1C23       3.68927    1.232000    1.127230   0.3112   87.64 -0.2090  0.0243  0.2333  1191.2510  0.184340 -349.934345 -349.926535 -349.925590 -349.966739  31.508 -2077.130719 -2090.895129 -2102.749401 -1935.088409
108963  gdb_108964               CCC1=CC2C3CC1N23       3.75485    1.249530    1.139120   1.8085   83.54 -0.2063  0.0097  0.2160  1165.0624  0.172854 -365.978925 -365.971199 -365.970254 -366.011336  30.583 -1956.500898 -1969.428839 -1980.690115 -1820.846630
108964  gdb_108965               CCC1=CC2C3OC1C23       3.80351    1.257010    1.150950   1.3703   80.58 -0.2183  0.0068  0.2251  1143.4079  0.159855 -385.849112 -385.841468 -385.840524 -385.881546  30.254 -1887.313011 -1899.403855 -1910.072763 -1758.410740
108965  gdb_108966               COC1=NC2C3CN1C23       4.18869    1.420960    1.255880   1.0934   71.90 -0.2208  0.0237  0.2445  1021.1734  0.138012 -417.954030 -417.946936 -417.945992 -417.985580  27.642 -1655.941658 -1666.599271 -1676.082187 -1539.239416
108966  gdb_108967               OCC1=CC2C3C1CN23       4.08837    1.232770    1.104980   2.9969   76.60 -0.2167  0.0112  0.2279  1119.5694  0.148868 -401.890769 -401.883216 -401.882272 -401.923010  29.491 -1764.848982 -1776.107749 -1786.183661 -1642.202976
108967  gdb_108968               OCC1=CC2C3CC1C23       3.95094    1.229490    1.096000   1.4898   80.21 -0.2080  0.0271  0.2351  1145.7762  0.160634 -385.853474 -385.845828 -385.844884 -385.885746  30.294 -1890.050205 -1902.139794 -1912.808702 -1761.046278
108968  gdb_108969               OCC1=CC2C3CC1N23       4.05632    1.239810    1.102530   2.3773   76.17 -0.2062  0.0120  0.2182  1122.3295  0.149114 -401.897951 -401.890404 -401.889459 -401.930180  29.373 -1769.355752 -1780.618283 -1790.693568 -1646.702215
108969  gdb_108970               OCC1=CC2C3OC1C23       4.10789    1.254300    1.116700   1.3297   73.09 -0.2173  0.0090  0.2263  1097.5395  0.136190 -421.767959 -421.760490 -421.759546 -421.800172  29.029 -1700.055540 -1710.478465 -1719.961381 -1584.129528
108970  gdb_108971               OCC1=NC2C3CN1C23       4.11192    1.341970    1.191210   3.3812   71.45 -0.2377 -0.0079  0.2298  1046.4023  0.137645 -417.950230 -417.943051 -417.942107 -417.981916  28.170 -1653.557124 -1664.161398 -1673.644314 -1536.940223
108971  gdb_108972               CCC1=CC2C3CC2C13       3.92151    1.178810    1.066370   0.2724   88.64 -0.2091  0.0144  0.2234  1230.9664  0.183998 -349.907736 -349.899976 -349.899032 -349.940136  31.264 -2060.433332 -2074.229117 -2086.084017 -1918.394787
108972  gdb_108973               CCC1=CC2C3CN2C13       4.01756    1.194880    1.081940   1.7192   84.86 -0.2097  0.0008  0.2105  1202.0518  0.172350 -365.936458 -365.928796 -365.927852 -365.968814  30.504 -1929.852474 -1942.820575 -1954.082479 -1794.163693
108973  gdb_108974               CCC1=CC2C3OC2C13       4.03873    1.170140    1.056480   2.0963   80.55 -0.2228  0.0001  0.2228  1196.3565  0.159326 -385.817478 -385.809843 -385.808899 -385.849833  30.267 -1867.462391 -1879.558882 -1890.227790 -1738.510547
108974  gdb_108975               OCC1=CC2C3CC2C13       5.04824    1.076120    0.996050   1.5299   81.45 -0.2079  0.0171  0.2250  1225.6223  0.160264 -385.826471 -385.818869 -385.817925 -385.858731  30.059 -1873.105580 -1885.222779 -1895.891687 -1744.094122
108975  gdb_108976               OCC1=CC2C3CN2C13       5.11046    1.089060    1.012470   1.1040   77.27 -0.2158 -0.0046  0.2111  1194.8396  0.148992 -401.856705 -401.849367 -401.848423 -401.888632  29.100 -1743.473516 -1754.867197 -1764.943109 -1620.630471
108976  gdb_108977               OCC1=CC2C3OC2C13       5.23824    1.069490    0.987060   2.6474   73.31 -0.2215  0.0026  0.2241  1188.2396  0.135540 -421.736154 -421.728666 -421.727722 -421.768396  29.085 -1680.097617 -1690.508618 -1699.991534 -1564.189802
108977  gdb_108978               CCC1=CC2CC(C1)O2       3.66456    1.135140    1.056260   1.7719   83.81 -0.2272  0.0104  0.2377  1250.4331  0.184036 -387.084517 -387.076367 -387.075422 -387.117431  32.152 -2034.689147 -2048.239577 -2060.093849 -1892.717119
108978  gdb_108979               CCC1=CC2CC(C2)C1       3.50914    1.124230    1.045840   0.2380   91.41 -0.2209  0.0257  0.2466  1295.0631  0.208209 -351.163718 -351.155390 -351.154446 -351.196673  33.523 -2220.721721 -2235.938186 -2248.979078 -2065.660482
108979  gdb_108980               CCC1=NC2CC(C2)O1       3.82211    1.227320    1.097770   1.5176   79.35 -0.2414  0.0249  0.2663  1191.3660  0.172680 -403.158142 -403.150164 -403.149220 -403.191162  31.098 -1932.285326 -1945.054507 -1956.316411 -1796.757187
108980  gdb_108981               COC1=NC2CC(C2)N1       3.90664    1.283340    1.143250   1.6306   76.35 -0.2132  0.0491  0.2623  1127.7749  0.162003 -419.205084 -419.197338 -419.196394 -419.237191  30.508 -1813.137682 -1825.163265 -1835.832173 -1683.414002
108981  gdb_108982               OCC1=CC2CC(C1)O2       3.78191    1.138860    1.018650   1.0138   76.08 -0.2329  0.0054  0.2383  1207.6653  0.160775 -423.006082 -422.998322 -422.997378 -423.038356  30.698 -1849.137246 -1861.154671 -1871.823579 -1719.878550
108982  gdb_108983               OCC1=CC2CC(C2)C1       3.63341    1.139250    1.012840   1.4870   84.08 -0.2194  0.0282  0.2476  1249.6338  0.184463 -387.083631 -387.075437 -387.074493 -387.116463  32.359 -2034.133174 -2047.655993 -2059.510893 -1892.109690
108983  gdb_108984               OCC1=NC2CC(C2)O1       3.87526    1.253730    1.115750   3.7283   72.12 -0.2565  0.0117  0.2682  1120.5595  0.149633 -439.080558 -439.073082 -439.072138 -439.112592  29.397 -1747.267435 -1758.573892 -1768.649804 -1624.235510
108984  gdb_108985               CC12CC(C1)C=C2CO       2.68678    1.378290    1.071680   1.6340   84.14 -0.2093  0.0270  0.2363  1200.0885  0.182387 -387.057480 -387.048687 -387.047743 -387.090738  34.236 -2017.723187 -2030.870128 -2042.725028 -1875.967021
108985  gdb_108986               CC12CC(O1)C=C2CO       2.82283    1.360950    1.076030   0.7280   76.03 -0.2284  0.0052  0.2336  1163.4107  0.158354 -422.979243 -422.970732 -422.969788 -423.012277  32.855 -1832.295532 -1843.841698 -1854.510606 -1703.513743
108986  gdb_108987               CCC1=CC2CC1(C)C2       2.58404    1.427140    1.156480   0.3273   91.29 -0.2109  0.0228  0.2336  1204.7307  0.206192 -351.138047 -351.129121 -351.128177 -351.171335  35.428 -2204.612937 -2219.454152 -2232.495044 -2049.760659
108987  gdb_108988               CCC1=CC2CC1(C)O2       2.69174    1.438470    1.164560   1.8013   83.56 -0.2218  0.0096  0.2314  1165.2198  0.181815 -387.058185 -387.049366 -387.048422 -387.091585  34.240 -2018.165580 -2031.296206 -2043.151106 -1876.498521
108988  gdb_108989               CCC1=CC2CC1(O)C2       2.67922    1.445010    1.180700   1.2939   84.02 -0.2169  0.0185  0.2354  1152.4318  0.182418 -387.065532 -387.056745 -387.055801 -387.098935  34.376 -2022.775889 -2035.926595 -2047.781495 -1881.110712
108989  gdb_108990               OCC1=CC2CC1(O)C2       2.77278    1.381790    1.084170   1.5713   76.78 -0.2155  0.0223  0.2378  1152.6383  0.158783 -422.983959 -422.975384 -422.974440 -423.017148  33.093 -1835.254865 -1846.760870 -1857.429778 -1706.570339
108990  gdb_108991                CCC1=CC2CC1C2=O       3.18196    1.175150    1.105690   2.5927   82.51 -0.2346  0.0067  0.2413  1204.5031  0.159469 -385.888646 -385.880443 -385.879499 -385.921791  31.482 -1912.120952 -1923.861018 -1934.529926 -1783.664840
108991  gdb_108992                CCC1=CC2NC1C2=O       3.19484    1.189530    1.110640   3.3771   78.82 -0.2335 -0.0006  0.2330  1182.1470  0.148182 -401.926026 -401.917954 -401.917010 -401.959123  30.689 -1786.973067 -1797.906156 -1807.982068 -1664.864208
108992  gdb_108993                CCC1=CC2OC1C2=O       3.32615    1.166760    1.100030   2.6945   75.26 -0.2523 -0.0059  0.2464  1177.0105  0.135195 -421.803726 -421.795636 -421.794692 -421.837000  30.188 -1722.499655 -1732.532896 -1742.015812 -1607.239429
108993  gdb_108994                OCC1=CC2CC1C2=O       3.19139    1.186230    1.102330   3.0851   75.12 -0.2332  0.0062  0.2394  1153.5690  0.135705 -421.807024 -421.798964 -421.798020 -421.840061  30.309 -1724.569180 -1734.621246 -1744.104162 -1609.160234
108994  gdb_108995                OCC1=CC2NC1C2=O       3.18424    1.204650    1.109840   3.7809   71.56 -0.2338  0.0017  0.2355  1128.6349  0.124405 -437.844517 -437.836613 -437.835669 -437.877424  29.502 -1599.492203 -1608.752981 -1617.642901 -1490.379056
108995  gdb_108996                OCC1=CC2OC1C2=O       3.31746    1.174060    1.092210   3.2206   67.93 -0.2512 -0.0041  0.2471  1127.4057  0.111488 -457.722025 -457.714142 -457.713197 -457.755001  28.959 -1534.898309 -1543.283712 -1551.580008 -1432.566024
108996  gdb_108997               CC1C2CC1C(CO)=C2       3.88667    1.005390    0.965920   1.5132   84.73 -0.2101  0.0281  0.2383  1333.2462  0.182764 -387.052862 -387.044103 -387.043159 -387.086296  33.855 -2014.825350 -2027.993626 -2039.848526 -1873.179626
108997  gdb_108998               CC1C2OC1C(CO)=C2       4.19553    1.001520    0.957880   0.7666   76.63 -0.2306  0.0042  0.2348  1301.0090  0.158878 -422.973469 -422.965060 -422.964116 -423.006494  32.331 -1828.672295 -1840.282467 -1850.951375 -1699.884858
108998  gdb_108999                 CCC1=CC2CC1C2C       3.42824    1.058540    1.010660   0.2741   92.03 -0.2115  0.0252  0.2367  1353.7711  0.206531 -351.134227 -351.125320 -351.124376 -351.167716  35.048 -2202.215853 -2217.068991 -2230.109883 -2047.489703
108999  gdb_109000                 CCC1=CC2CC1C2O       3.49552    1.073270    1.021850   1.1870   84.85 -0.2151  0.0228  0.2379  1290.6523  0.182985 -387.062603 -387.053986 -387.053042 -387.095802  33.813 -2020.937915 -2034.195298 -2046.050198 -1879.144726
109000  gdb_109001                 CCC1=CC2NC1C2O       3.59419    1.070580    1.021240   2.2117   81.12 -0.2182  0.0098  0.2279  1273.2059  0.172385 -403.107529 -403.099296 -403.098352 -403.140485  32.419 -1900.525213 -1913.134379 -1924.396283 -1764.956914
109001  gdb_109002                 CCC1=CC2OC1C2C       3.59131    1.069940    1.018630   1.8414   84.34 -0.2240  0.0099  0.2339  1313.9964  0.182232 -387.053435 -387.044699 -387.043754 -387.086891  33.741 -2015.184913 -2028.367622 -2040.221894 -1873.552994
109002  gdb_109003                 CCC1=CC2OC1C2O       3.68388    1.074480    1.025870   1.6888   77.29 -0.2362  0.0040  0.2402  1255.7186  0.159267 -422.983974 -422.975758 -422.974813 -423.017027  31.941 -1835.264277 -1846.995558 -1857.663838 -1706.494410
109003  gdb_109004               CN1C2CC1C(CO)=C2       3.89538    1.031390    0.996550   1.5489   81.15 -0.2092  0.0138  0.2229  1289.7343  0.170969 -403.079246 -403.070774 -403.069830 -403.112259  33.000 -1882.777376 -1895.236567 -1906.498471 -1747.244845
109004  gdb_109005                 OCC1=CC2CC1C2O       3.96740    1.019750    0.978660   1.0119   77.52 -0.2138  0.0256  0.2393  1267.0469  0.159268 -422.981271 -422.972792 -422.971848 -423.014423  32.613 -1833.568120 -1845.134366 -1855.803274 -1704.860377
109005  gdb_109006                 OCC1=CC2NC1C2O       4.05407    1.021680    0.983520   2.7380   73.90 -0.2179  0.0123  0.2302  1244.9594  0.148682 -439.026111 -439.018047 -439.017103 -439.058954  31.186 -1713.101453 -1724.038934 -1734.114846 -1590.577183
109006  gdb_109007                 OCC1=CC2OC1C2O       4.27833    1.010100    0.968040   0.8582   69.54 -0.2423 -0.0014  0.2409  1238.2074  0.135899 -458.903594 -458.895706 -458.894762 -458.936201  30.542 -1648.491871 -1658.651242 -1668.134158 -1532.557073
109007  gdb_109008                CCC1=CC2CC1C=C2       3.49713    1.225080    1.181630   0.2871   87.24 -0.2113  0.0034  0.2147  1178.9259  0.184734 -349.953563 -349.945749 -349.944804 -349.985872  31.762 -2089.190187 -2102.952086 -2114.806359 -1947.094539
109008  gdb_109009                CCC1=CC2OC1C=C2       3.62471    1.239810    1.196230   1.8484   79.30 -0.2120 -0.0117  0.2004  1138.5618  0.160123 -385.866908 -385.859200 -385.858256 -385.899252  30.654 -1898.480161 -1910.530844 -1921.199752 -1769.521414
109009  gdb_109010                OCC1=CC2CC1C=C2       3.57533    1.221880    1.157140   1.4888   80.03 -0.2107  0.0048  0.2155  1137.5023  0.160931 -385.872771 -385.865094 -385.864149 -385.905035  30.578 -1902.159247 -1914.229382 -1924.897663 -1773.150299
109010  gdb_109011                OCC1=CC2OC1C=C2       3.70620    1.230410    1.172580   2.3244   72.06 -0.2118 -0.0108  0.2010  1096.2683  0.136318 -421.785715 -421.778162 -421.777218 -421.817941  29.457 -1711.197590 -1721.567804 -1731.050720 -1595.279735
109011  gdb_109012               CC12CC(CO)=CC1N2       4.10493    0.997860    0.887100   2.9688   81.08 -0.2160  0.0148  0.2309  1356.7109  0.170813 -403.133842 -403.124827 -403.123883 -403.167531  34.099 -1917.036857 -1929.155311 -1940.417215 -1781.928522
109012  gdb_109013               CC12CC(CO)=CC1O2       4.22946    0.997560    0.887340   2.7271   77.28 -0.2304  0.0099  0.2403  1341.4442  0.157716 -423.016614 -423.007642 -423.006698 -423.050277  33.598 -1855.746171 -1867.003055 -1877.671963 -1727.359085
109013  gdb_109014               CC12CC1C=C(CO)C2       3.96641    0.995980    0.887800   1.5193   85.06 -0.2131  0.0297  0.2428  1379.3617  0.182194 -387.089707 -387.080599 -387.079655 -387.123395  34.869 -2037.945919 -2050.895195 -2062.750095 -1896.459582
109014  gdb_109015               CC12CC1N=C(CO)N2       3.32065    1.187880    0.982690   2.2105   76.85 -0.2139  0.0214  0.2353  1243.6843  0.159628 -419.205479 -419.196702 -419.195758 -419.238826  33.546 -1813.385548 -1824.764169 -1835.433077 -1684.439979
109015  gdb_109016               CC12CC1N=C(CO)O2       4.05778    1.111780    0.976180   3.2908   72.73 -0.2488  0.0146  0.2634  1238.8654  0.146998 -439.088227 -439.079622 -439.078677 -439.121524  32.155 -1752.079802 -1762.677801 -1772.753086 -1629.840421
109016  gdb_109017               CCC1=CC2CC2(C)C1       3.33734    1.059820    0.912250   0.2753   92.41 -0.2140  0.0279  0.2419  1409.5427  0.205859 -351.170384 -351.161124 -351.160180 -351.204222  36.086 -2224.904696 -2239.536323 -2252.577215 -2070.397547
109017  gdb_109018               CCC1=CC2CC2(O)C1       3.43811    1.059720    0.914190   1.4555   85.03 -0.2150  0.0227  0.2376  1358.0472  0.182205 -387.093133 -387.084210 -387.083266 -387.126626  34.921 -2040.095765 -2053.161130 -2065.016030 -1898.487064
109018  gdb_109019               CCC1=CC2NC2(C)C1       3.42507    1.061140    0.913170   1.4560   88.82 -0.2185  0.0212  0.2397  1389.0983  0.194459 -367.211178 -367.202054 -367.201110 -367.244941  35.306 -2101.899126 -2115.726915 -2128.174811 -1953.722289
109019  gdb_109020               CCC1=CC2OC2(C)C1       3.49680    1.060780    0.911920   2.0055   84.59 -0.2318  0.0085  0.2403  1371.6553  0.181538 -387.097308 -387.088201 -387.087257 -387.131144  34.743 -2042.715615 -2055.665518 -2067.520418 -1901.322150
109020  gdb_109021               CCC1=NC2CC2(C)O1       3.34239    1.176080    1.057580   1.4543   79.96 -0.2343  0.0245  0.2588  1252.1673  0.170605 -403.167409 -403.158543 -403.157599 -403.201106  33.504 -1938.100452 -1950.312405 -1961.574309 -1802.997137
109021  gdb_109022               CNC1=NC2CC2(C)O1       4.04955    1.134510    0.995870   1.6202   77.76 -0.2080  0.0602  0.2681  1257.2646  0.159410 -419.217745 -419.208873 -419.207929 -419.251154  33.223 -1821.082574 -1832.401581 -1843.070489 -1692.175910
109022  gdb_109023               COC1=NC2CC2(C)N1       4.07855    1.133110    0.994340   1.7214   77.24 -0.2129  0.0574  0.2703  1250.2749  0.159521 -419.210605 -419.201835 -419.200891 -419.243776  33.129 -1816.602159 -1827.985173 -1838.654081 -1687.546149
109023  gdb_109024               OCC1=CC2CC2(O)C1       4.08256    0.995730    0.887710   2.1438   77.67 -0.2143  0.0245  0.2388  1326.2068  0.158452 -423.012497 -423.003699 -423.002754 -423.045886  33.754 -1853.162716 -1864.528787 -1875.197067 -1724.603692
109024  gdb_109025                CCC1=CC2CC2C1=O       3.19935    1.302770    1.033380   3.1863   82.73 -0.2356 -0.0456  0.1900  1203.8204  0.159938 -385.920917 -385.912586 -385.911642 -385.954069  31.750 -1932.371295 -1944.031040 -1954.699948 -1803.919575
109025  gdb_109026                CCC1=CC2CN2C1=O       3.30127    1.332930    1.057160   3.9837   79.16 -0.2477 -0.0475  0.2002  1165.9360  0.148304 -401.967905 -401.959740 -401.958796 -402.000990  30.687 -1813.252516 -1824.127247 -1834.203159 -1691.136127
109026  gdb_109027                CCC1=CC2NC2C1=O       3.23766    1.308230    1.033890   3.3884   78.93 -0.2333 -0.0538  0.1795  1183.3139  0.148337 -401.953687 -401.945434 -401.944490 -401.986830  31.066 -1804.330593 -1815.150104 -1825.226016 -1682.250600
109027  gdb_109028                CCC1=CC2OC2C1=O       3.25332    1.313150    1.035660   3.1040   74.44 -0.2439 -0.0688  0.1751  1162.8433  0.135529 -421.832550 -421.824367 -421.823422 -421.865700  30.379 -1740.586974 -1750.561857 -1760.044146 -1625.248938
109028  gdb_109029                CNC1=NC2CC2C1=O       2.90076    1.447350    1.046550   0.7503   76.77 -0.2198 -0.0519  0.1679  1145.8803  0.136941 -418.029319 -418.020985 -418.020041 -418.062656  30.662 -1703.186183 -1713.065685 -1722.548601 -1587.605300
109029  gdb_109030                OCC1=CC2CC2C1=O       2.83683    1.362480    0.996500   2.1690   75.38 -0.2367 -0.0448  0.1919  1173.7621  0.136224 -421.840337 -421.832176 -421.831232 -421.873419  30.549 -1745.473387 -1755.462075 -1764.944991 -1630.092679
109030  gdb_109031                OCC1=CC2CN2C1=O       3.03884    1.362950    1.012510   3.2855   71.86 -0.2487 -0.0471  0.2016  1140.1569  0.124599 -437.887135 -437.879161 -437.878217 -437.920027  29.484 -1626.235382 -1635.452234 -1644.342154 -1517.112822
109031  gdb_109032                OCC1=CC2NC2C1=O       2.88256    1.365040    0.996050   2.2997   71.68 -0.2342 -0.0532  0.1810  1154.7183  0.124584 -437.873072 -437.864979 -437.864035 -437.906102  29.888 -1617.410723 -1626.552901 -1635.442821 -1508.374759
109032  gdb_109033                OCC1=CC2OC2C1=O       2.90629    1.369280    0.997810   2.6051   67.29 -0.2457 -0.0684  0.1773  1134.5901  0.111765 -457.751875 -457.743861 -457.742917 -457.784885  29.194 -1553.629453 -1561.932652 -1570.229576 -1451.318503
109033  gdb_109034                 CC1C2CC2C=C1CO       2.66617    1.316290    0.982270   1.4927   84.32 -0.2144  0.0292  0.2436  1258.0750  0.182718 -387.084921 -387.075936 -387.074992 -387.118481  34.473 -2034.942661 -2047.969120 -2059.824020 -1893.376003
109034  gdb_109035                 CC1C2NC2C=C1CO       2.71963    1.312780    0.994440   1.8923   80.36 -0.2276  0.0148  0.2425  1230.5080  0.171733 -403.125994 -403.117315 -403.116371 -403.159254  33.429 -1912.112167 -1924.441464 -1935.703368 -1776.734630
109035  gdb_109036                 CC1C2OC2C=C1CO       2.75779    1.316700    0.998420   1.0914   76.13 -0.2386  0.0013  0.2399  1208.3329  0.158909 -423.009777 -423.001169 -423.000225 -423.043035  32.718 -1851.455892 -1862.941189 -1873.610097 -1722.814664
109036  gdb_109037                 CC1N2CC2C=C1CO       2.79985    1.320160    0.996700   2.2650   80.85 -0.2114  0.0203  0.2317  1224.9687  0.170896 -403.122649 -403.113799 -403.112855 -403.156121  33.587 -1910.013149 -1922.235142 -1933.497046 -1774.768644
109037  gdb_109038                 CCC1=CC2CC2C1C       2.83556    1.271160    1.011670   0.2768   91.57 -0.2155  0.0276  0.2430  1292.3256  0.206398 -351.165595 -351.156446 -351.155502 -351.199279  35.685 -2221.899555 -2236.600836 -2249.641728 -2067.295770
109038  gdb_109039                 CCC1=CC2CC2C1O       2.92988    1.280230    1.027220   1.3984   84.33 -0.2251  0.0156  0.2406  1244.3947  0.183002 -387.091088 -387.082148 -387.081204 -387.124785  34.443 -2038.812509 -2051.867206 -2063.722106 -1897.331820
109039  gdb_109040                 CCC1=CC2NC2C1C       2.89298    1.278510    1.019760   1.3552   88.03 -0.2221  0.0202  0.2423  1265.7630  0.195047 -367.205145 -367.196140 -367.195196 -367.238755  34.844 -2098.113365 -2112.015826 -2124.463722 -1949.840518
109040  gdb_109041                 CCC1=CC2NC2C1O       3.03451    1.280210    1.041550   2.2179   80.66 -0.2307  0.0083  0.2390  1216.1244  0.172117 -403.132450 -403.123870 -403.122926 -403.165826  33.110 -1916.163365 -1928.554785 -1939.816689 -1780.858619
109041  gdb_109042                 CCC1=CC2OC2C1C       2.91613    1.285280    1.025030   2.0184   83.73 -0.2337  0.0066  0.2402  1242.5314  0.182246 -387.089281 -387.080349 -387.079405 -387.122910  34.119 -2037.678600 -2050.738318 -2062.593218 -1896.155240
109042  gdb_109043                 CCC1=CC2OC2C1O       3.04846    1.287270    1.044940   1.9904   76.46 -0.2441 -0.0065  0.2377  1194.8435  0.159219 -423.014014 -423.005467 -423.004523 -423.047444  32.497 -1854.114647 -1865.638223 -1876.307131 -1725.581352
109043  gdb_109044                 CN1C2CC2N=C1CO       2.67593    1.464250    1.031950   4.0758   76.97 -0.2106  0.0259  0.2364  1173.2350  0.159818 -419.196597 -419.187864 -419.186920 -419.230216  32.430 -1807.812013 -1819.218244 -1829.887153 -1679.037126
109044  gdb_109045                 COC1=NC2CC2N1C       2.77127    1.534380    1.086780   1.6191   77.24 -0.1991  0.0589  0.2580  1145.5882  0.159886 -419.200847 -419.192046 -419.191102 -419.234495  32.209 -1810.478927 -1821.842487 -1832.511395 -1681.722237
109045  gdb_109046                 OCC1=CC2CC2C1O       2.75393    1.310160    0.989110   2.0633   76.50 -0.2311  0.0101  0.2412  1212.7476  0.159661 -423.011517 -423.002932 -423.001988 -423.044695  33.017 -1852.547758 -1864.047487 -1874.716395 -1723.856329
109046  gdb_109047                 OCC1=CC2NC2C1O       2.89078    1.311220    1.021600   2.7058   72.78 -0.2364  0.0033  0.2397  1172.5915  0.148762 -439.053301 -439.045071 -439.044127 -439.086198  31.703 -1730.163422 -1740.996738 -1751.072650 -1607.673038
109047  gdb_109048                 OCC1=CC2OC2C1O       2.91265    1.317310    1.023680   1.1724   68.67 -0.2485 -0.0115  0.2371  1152.5718  0.135789 -458.934533 -458.926316 -458.925371 -458.967491  31.136 -1667.906372 -1677.859292 -1687.341581 -1552.191830
109048  gdb_109049                 CCC1=CC2CC2CC1       3.40758    1.096410    0.951200   0.2720   92.33 -0.2127  0.0273  0.2400  1357.4812  0.207898 -351.170383 -351.161653 -351.160708 -351.203713  34.538 -2224.904068 -2239.868275 -2252.908540 -2070.078145
109049  gdb_109050                 CCC1=CC2CC2OC1       3.55978    1.125160    0.976340   1.0914   85.26 -0.2148  0.0193  0.2341  1298.9968  0.183427 -387.082328 -387.073750 -387.072806 -387.115667  33.240 -2033.315530 -2046.597386 -2058.452286 -1891.610193
109050  gdb_109051                 CCC1=CC2NC2CC1       3.46962    1.108100    0.960850   1.2033   88.78 -0.2167  0.0204  0.2371  1327.2360  0.196490 -367.212492 -367.203903 -367.202959 -367.245729  33.713 -2102.723673 -2116.887179 -2129.335075 -1954.216766
109051  gdb_109052                 CCC1=CC2OC2CC1       3.50058    1.114870    0.966330   1.9276   84.66 -0.2292  0.0063  0.2355  1302.4452  0.183696 -387.097289 -387.088783 -387.087839 -387.130512  32.961 -2042.703692 -2056.030728 -2067.885628 -1900.925564
109052  gdb_109053                 CCC1=NC2CC2CO1       3.41376    1.208340    1.069990   1.7147   80.76 -0.2268  0.0239  0.2507  1221.8968  0.172294 -403.159030 -403.150566 -403.149622 -403.192476  32.070 -1932.842554 -1945.306765 -1956.568669 -1797.581734
109053  gdb_109054                 OCC1=CC2CC2CC1       3.31856    1.130970    0.932220   1.4100   84.95 -0.2111  0.0311  0.2422  1307.5333  0.184091 -387.090729 -387.082126 -387.081182 -387.123987  33.409 -2038.587233 -2051.853401 -2063.708301 -1896.831068
109054  gdb_109055                 OCC1=CC2CC2OC1       3.48562    1.155880    0.953400   1.4936   77.77 -0.2143  0.0227  0.2369  1248.8389  0.159675 -423.001988 -422.993557 -422.992613 -423.035236  32.062 -1846.568224 -1858.164591 -1868.833499 -1717.920722
109055  gdb_109056                 OCC1=CC2CN2CC1       3.44171    1.128490    0.915920   2.4479   81.93 -0.2093  0.0240  0.2333  1296.0750  0.172119 -403.122236 -403.113749 -403.112804 -403.155451  32.473 -1909.753988 -1922.203767 -1933.465043 -1774.348213
109056  gdb_109057                 OCC1=CC2NC2CC1       3.42801    1.133380    0.938180   1.1511   81.49 -0.2152  0.0240  0.2393  1281.9337  0.172755 -403.132890 -403.124452 -403.123508 -403.165990  32.551 -1916.439469 -1928.919995 -1940.181899 -1780.961531
109057  gdb_109058                 OCC1=CC2OC2CC1       3.45764    1.133990    0.938180   1.0818   77.03 -0.2338  0.0034  0.2373  1260.7262  0.160314 -423.019336 -423.011183 -423.010238 -423.052082  31.571 -1857.454250 -1869.225064 -1879.893345 -1728.491738
109058  gdb_109059                 OCC1=NC2CC2CO1       3.50468    1.251310    1.014070   3.8957   73.46 -0.2435  0.0137  0.2572  1178.8554  0.148980 -439.083339 -439.075317 -439.074373 -439.116116  30.448 -1749.012538 -1759.976375 -1770.052287 -1626.446852
109059  gdb_109060               CCC1=CC2CC3C1N23       3.94248    1.214380    1.108180   1.8247   83.70 -0.2075  0.0098  0.2174  1186.3363  0.172794 -365.978945 -365.971199 -365.970255 -366.011442  30.623 -1956.513449 -1969.428839 -1980.690743 -1820.913146
109060  gdb_109061               CCC1=CC2CC3C2C13       3.80156    1.207560    1.100530   0.3254   87.76 -0.2106  0.0244  0.2350  1209.3877  0.184356 -349.934356 -349.926546 -349.925602 -349.966789  31.514 -2077.137621 -2090.902031 -2102.756931 -1935.119784
109061  gdb_109062               CCC1=CC2OC3C2C13       3.95627    1.218240    1.113700   1.6627   80.42 -0.2218  0.0056  0.2274  1162.2870  0.159875 -385.849619 -385.841994 -385.841050 -385.882001  30.296 -1887.631158 -1899.733924 -1910.402832 -1758.696256
109062  gdb_109063               COC1=NC2CC3C2N13       4.08846    1.391200    1.254280   1.1387   72.30 -0.2363  0.0234  0.2597  1033.1627  0.137929 -417.966006 -417.958904 -417.957960 -417.997591  27.651 -1663.456706 -1674.109298 -1683.592214 -1546.776427
109063  gdb_109064               OCC1=CC2CC3C1N23       4.06249    1.212860    1.096850   2.3973   76.30 -0.2076  0.0124  0.2200  1135.3144  0.149086 -401.898054 -401.890501 -401.889557 -401.930311  29.408 -1769.420385 -1780.679152 -1790.755064 -1646.784419
109064  gdb_109065               OCC1=CC2CC3C2C13       3.91951    1.208790    1.092650   1.5033   80.33 -0.2097  0.0274  0.2371  1156.6776  0.160612 -385.853621 -385.845967 -385.845023 -385.885917  30.328 -1890.142449 -1902.227018 -1912.895926 -1761.153582
109065  gdb_109066               OCC1=CC2CN3C2C13       4.03155    1.223340    1.105090   1.4708   76.71 -0.2202  0.0121  0.2324  1127.1986  0.148849 -401.890635 -401.883073 -401.882129 -401.922901  29.531 -1764.764896 -1776.018015 -1786.093927 -1642.134577
109066  gdb_109067               OCC1=CC2OC3C2C13       4.07586    1.226720    1.112760   2.5849   72.99 -0.2216  0.0079  0.2295  1106.7214  0.136088 -421.768543 -421.761068 -421.760124 -421.800774  29.124 -1700.422006 -1710.841165 -1720.324081 -1584.507288
109067  gdb_109068               OCC1=NC2CC3C2N13       4.01938    1.319200    1.189650   3.4770   71.82 -0.2534 -0.0083  0.2450  1057.4099  0.137554 -417.962120 -417.954913 -417.953968 -417.993869  28.204 -1661.018206 -1671.604910 -1681.087198 -1544.440839
109068  gdb_109069                 CCC1=CC2CC1CO2       3.45311    1.191950    1.157320   1.8144   83.28 -0.2297  0.0155  0.2452  1193.0949  0.184779 -387.097339 -387.089400 -387.088456 -387.129893  31.574 -2042.735068 -2056.417902 -2068.272802 -1900.537136
109069  gdb_109070                 CCC1=CC2CCC1C2       3.28503    1.187090    1.144880   0.2741   90.61 -0.2215  0.0295  0.2510  1240.7860  0.208928 -351.179631 -351.171440 -351.170496 -351.212353  33.044 -2230.707271 -2246.009706 -2259.050598 -2075.499823
109070  gdb_109071                 CCC1=CC2CCC1O2       3.42447    1.201220    1.156520   1.7060   83.03 -0.2319  0.0197  0.2516  1199.3551  0.184834 -387.100884 -387.092866 -387.091922 -387.133595  31.655 -2044.959587 -2058.592848 -2070.447748 -1902.860174
109071  gdb_109072                 CCC1=CC2COC1C2       3.39843    1.210610    1.168040   1.3565   83.71 -0.2307  0.0163  0.2470  1191.3509  0.184701 -387.097531 -387.089557 -387.088613 -387.130187  31.607 -2042.855550 -2056.516420 -2068.371320 -1900.721623
109072  gdb_109073                 CCC1=CC2COC1O2       3.54103    1.232320    1.186360   1.7656   76.04 -0.2375  0.0067  0.2443  1146.1934  0.160541 -423.021837 -423.014031 -423.013087 -423.054573  30.186 -1859.023650 -1871.012210 -1881.681118 -1730.054863
109073  gdb_109074                 CCC1=CC2OCC1O2       3.60606    1.205710    1.169400   2.2276   75.66 -0.2356  0.0060  0.2416  1152.8330  0.160657 -423.021235 -423.013482 -423.012537 -423.053775  30.139 -1858.645890 -1870.667707 -1881.335988 -1729.554111
109074  gdb_109075                 OCC1=CC2CC1CO2       3.49004    1.202070    1.146740   2.8564   76.05 -0.2286  0.0184  0.2470  1144.0883  0.160963 -423.016281 -423.008490 -423.007546 -423.048768  30.397 -1855.537210 -1867.535182 -1878.204090 -1726.412173
109075  gdb_109076                 OCC1=CC2CCC1C2       3.28763    1.199800    1.141240   1.5011   83.24 -0.2199  0.0328  0.2527  1187.8612  0.185158 -387.098827 -387.090788 -387.089844 -387.131479  31.862 -2043.668801 -2057.288884 -2069.143784 -1901.532365
109076  gdb_109077                 OCC1=CC2CCC1O2       3.43624    1.206620    1.150950   2.2042   75.72 -0.2309  0.0222  0.2532  1146.8949  0.161047 -423.019837 -423.011989 -423.011045 -423.052428  30.458 -1857.768632 -1869.730836 -1880.399744 -1728.708856
109077  gdb_109078                 OCC1=CC2COC1C2       3.45676    1.215460    1.154700   1.2610   76.33 -0.2299  0.0194  0.2493  1141.8236  0.161056 -423.016621 -423.008830 -423.007886 -423.049108  30.369 -1855.750563 -1867.748536 -1878.417444 -1726.625526
109078  gdb_109079                 OCC1=CC2COC1O2       3.60872    1.231030    1.171650   1.7217   68.68 -0.2368  0.0094  0.2462  1096.8341  0.136911 -458.940563 -458.932979 -458.932035 -458.972946  28.932 -1671.690251 -1682.040385 -1691.523301 -1555.614891
109079  gdb_109080                 OCC1=CC2OCC1O2       3.63426    1.214370    1.163770   3.2031   68.43 -0.2349  0.0082  0.2431  1100.6192  0.136851 -458.939729 -458.932139 -458.931195 -458.972155  28.939 -1671.166909 -1681.513277 -1690.996193 -1555.118532
109080  gdb_109081                 CCC1=CC2CCC2C1       4.00826    1.004960    0.918140   0.2881   92.20 -0.2241  0.0315  0.2555  1402.6619  0.207523 -351.169750 -351.161050 -351.160106 -351.203373  33.929 -2224.506855 -2239.489887 -2252.530779 -2069.864792
109081  gdb_109082                 CCC1=CC2COC2C1       4.15247    1.021420    0.930300   1.6724   85.10 -0.2332  0.0231  0.2562  1348.0145  0.183732 -387.093032 -387.084604 -387.083660 -387.126485  32.205 -2040.032387 -2053.408368 -2065.263268 -1898.398585
109082  gdb_109083                 CCC1=CC2OCC2C1       4.18366    1.010900    0.920110   2.2395   84.35 -0.2340  0.0162  0.2502  1354.8380  0.183796 -387.091442 -387.082973 -387.082029 -387.125068  32.194 -2039.034647 -2052.384901 -2064.239801 -1897.509405
109083  gdb_109084                 CCC1=NC2CCC2O1       3.44955    1.185990    1.103520   1.2593   79.42 -0.2357  0.0261  0.2618  1215.1273  0.172339 -403.168970 -403.160630 -403.159686 -403.202667  31.352 -1939.079994 -1951.622016 -1962.883920 -1803.976678
109084  gdb_109085                 COC1=NC2CCC2N1       4.22233    1.154350    1.013140   1.4634   76.69 -0.2112  0.0596  0.2708  1220.3178  0.161323 -419.212819 -419.204612 -419.203668 -419.245988  30.863 -1817.991464 -1829.727765 -1840.396673 -1688.934198
109085  gdb_109086                 OCC1=CC2CCC2C1       3.59696    1.066910    0.938180   1.5302   84.78 -0.2231  0.0338  0.2570  1321.9447  0.183793 -387.089342 -387.080801 -387.079857 -387.122793  32.756 -2037.716878 -2051.021952 -2062.876852 -1896.081822
109086  gdb_109087                 OCC1=CC2COC2C1       3.83389    1.069940    0.945470   1.9415   77.72 -0.2322  0.0253  0.2575  1272.7082  0.160043 -423.012690 -423.004442 -423.003498 -423.045891  31.009 -1853.283826 -1864.995026 -1875.663934 -1724.606830
109087  gdb_109088                 OCC1=CC2OCC2C1       3.79292    1.070090    0.937780   3.3434   77.07 -0.2334  0.0181  0.2514  1277.9153  0.160062 -423.010799 -423.002510 -423.001566 -423.044150  31.016 -1852.097206 -1863.782679 -1874.451587 -1723.514337
109088  gdb_109089                 OCC1=NC2CCC2N1       4.08129    1.113350    0.975120   3.7296   76.45 -0.2243  0.0233  0.2476  1240.9699  0.161139 -419.208594 -419.200374 -419.199430 -419.241897  31.210 -1815.340239 -1827.068382 -1837.737290 -1686.367059
109089  gdb_109090                 OCC1=NC2CCC2O1       3.91351    1.157790    1.015350   3.1868   72.26 -0.2509  0.0166  0.2675  1197.7977  0.148761 -439.090378 -439.082327 -439.081382 -439.123628  29.985 -1753.429573 -1764.375213 -1774.450497 -1631.160700
109090  gdb_109091                 CCC1=CC=CC=CC1       2.90176    1.262210    1.019160   0.6306   95.06 -0.2072 -0.0263  0.1809  1259.8773  0.184132 -349.984701 -349.976114 -349.975169 -350.017935  33.409 -2108.729562 -2122.006397 -2133.860670 -1967.214360
109091  gdb_109092                 C1C=CC=CC=C1CO       3.14281    1.196440    0.949640   1.9018   88.04 -0.2051 -0.0248  0.1804  1258.0486  0.160322 -385.904528 -385.896081 -385.895136 -385.937583  32.317 -1922.087050 -1933.674004 -1944.342284 -1793.574462
109092  gdb_109093                 CCC1=CC=CCC=C1       3.28428    1.142440    0.931080   0.2337   95.53 -0.2084 -0.0244  0.1840  1336.5498  0.183913 -349.982444 -349.973777 -349.972833 -350.015791  33.631 -2107.313274 -2120.539909 -2132.394809 -1965.868980
109093  gdb_109094               C1C=CC=C(C=C1)CO       3.30461    1.169060    0.916370   1.4986   87.96 -0.2079 -0.0223  0.1856  1282.6647  0.160249 -385.902804 -385.894295 -385.893351 -385.936031  32.454 -1921.005224 -1932.553272 -1943.222181 -1792.600568
109094  gdb_109095                  CCC1=CC=CCCC1       3.03486    1.075560    0.867990   0.6913   97.97 -0.2028 -0.0147  0.1880  1437.9297  0.207597 -351.182105 -351.172934 -351.171990 -351.216386  35.192 -2232.259729 -2246.947204 -2259.988096 -2078.030566
109095  gdb_109096                  CCC1=CC=CCOC1       3.16874    1.114250    0.899540   1.0322   91.05 -0.2099 -0.0225  0.1874  1366.3763  0.183404 -387.096789 -387.087902 -387.086958 -387.130615  33.655 -2042.389938 -2055.477893 -2067.332793 -1900.990197
109096  gdb_109097                C1CC=CC=C(C1)CO       3.15620    1.088980    0.843730   1.9391   90.29 -0.2007 -0.0119  0.1888  1390.9498  0.183846 -387.102614 -387.093585 -387.092641 -387.136796  34.046 -2046.045178 -2059.044027 -2070.898927 -1904.868830
109097  gdb_109098                C1C=CC=C(CO1)CO       3.32198    1.121320    0.874410   1.4362   83.30 -0.2079 -0.0194  0.1886  1319.7890  0.159625 -423.016887 -423.008141 -423.007197 -423.050591  32.504 -1855.917481 -1867.316182 -1877.985090 -1727.556122
109098  gdb_109099               CCC1=CCC(=O)C1=O       3.00945    1.253460    0.950730   4.8017   76.86 -0.2312 -0.0917  0.1395  1235.5877  0.135096 -421.877933 -421.869242 -421.868298 -421.911887  31.432 -1769.065215 -1778.721324 -1788.204240 -1654.231696
109099  gdb_109100               CCC1=CNC(=N)C1=O       3.13978    1.255250    0.958830   5.8153   79.70 -0.2253 -0.0762  0.1491  1228.5060  0.136134 -418.047702 -418.038857 -418.037913 -418.081617  32.128 -1714.721681 -1724.280525 -1733.763441 -1599.503498
109100  gdb_109101               CCC1=CNC(=O)C1=O       3.18753    1.239750    0.951300   5.4996   73.67 -0.2385 -0.0917  0.1467  1214.9996  0.123956 -437.946079 -437.937372 -437.936428 -437.979978  31.237 -1663.223272 -1671.980160 -1680.870080 -1554.732614
109101  gdb_109102               CNC1=NCC(=O)C1=O       3.39890    1.232460    0.914880   3.4997   70.28 -0.2288 -0.1105  0.1183  1213.7155  0.112090 -453.979704 -453.970872 -453.969928 -454.014146  30.464 -1535.719091 -1543.508360 -1551.805284 -1433.946544
109102  gdb_109103             C1C=C(C(=O)C1=O)CO       3.32001    1.176220    0.877920   4.5321   69.78 -0.2323 -0.0912  0.1411  1235.8440  0.111373 -457.797618 -457.789104 -457.788160 -457.831427  30.230 -1582.333597 -1590.323042 -1598.619966 -1480.524027
109103  gdb_109104               OCC1=CNC(=N)C1=O       3.44835    1.191150    0.890730   5.0494   72.37 -0.2240 -0.0752  0.1487  1223.8571  0.112426 -453.967524 -453.958790 -453.957845 -454.001556  30.935 -1528.076031 -1535.926796 -1544.223093 -1426.046205
109104  gdb_109105           C1=C(C(=O)C(=O)N1)CO       3.46600    1.182620    0.886610   5.1595   66.48 -0.2373 -0.0910  0.1463  1207.7373  0.100276 -473.865809 -473.857240 -473.856296 -473.899839  30.000 -1476.519892 -1483.585643 -1491.289571 -1381.226375
109105  gdb_109106                CC1C(=O)CC=C1CO       3.03720    1.141710    0.869870   3.2860   77.87 -0.2377 -0.0145  0.2232  1317.6147  0.157703 -423.057030 -423.047634 -423.046689 -423.091666  34.182 -1881.107575 -1892.098395 -1902.766675 -1753.331055
109106  gdb_109107                CC1C(=O)NC=C1CO       3.20818    1.139460    0.880470   3.5856   74.76 -0.2060  0.0029  0.2088  1289.1439  0.146952 -439.128301 -439.118921 -439.117977 -439.162872  33.764 -1777.226597 -1787.338277 -1797.414189 -1655.786663
109107  gdb_109108                CCC1=CCC(=O)C1C       2.70407    1.194800    0.939540   2.7531   85.07 -0.2369 -0.0144  0.2225  1326.5376  0.181395 -387.137658 -387.128075 -387.127131 -387.172600  35.376 -2068.035603 -2080.686812 -2092.541712 -1927.336163
109108  gdb_109109                CCC1=CCC(=O)C1O       2.84708    1.250380    0.945940   2.3659   78.24 -0.2490 -0.0265  0.2225  1265.8623  0.158033 -423.060651 -423.051451 -423.050506 -423.095073  33.887 -1883.379785 -1894.493597 -1905.161877 -1755.468978
109109  gdb_109110                CCC1=CCC(=O)N1C       2.78635    1.294860    0.965020   3.5353   82.51 -0.2031  0.0046  0.2078  1266.4854  0.170603 -403.207535 -403.198119 -403.197175 -403.241821  34.482 -1963.279878 -1975.146701 -1986.408605 -1828.546166
109110  gdb_109111                CCC1=CNC(=O)C1C       2.85028    1.177060    0.948050   3.3084   82.16 -0.2069  0.0029  0.2099  1303.5756  0.170717 -403.208915 -403.199439 -403.198495 -403.243389  34.947 -1964.145841 -1975.975013 -1987.236917 -1829.530100
109111  gdb_109112                CCC1=CNC(=O)C1O       2.98854    1.208210    0.950000   2.9710   75.10 -0.2192 -0.0134  0.2059  1253.8291  0.147237 -439.129180 -439.120025 -439.119081 -439.163602  33.448 -1777.778178 -1788.031047 -1798.106959 -1656.244745
109112  gdb_109113                CCC1=NCC(=N)N1C       3.12450    1.235380    0.905170   1.4333   83.10 -0.2150  0.0058  0.2208  1311.3790  0.171333 -399.370867 -399.361265 -399.360321 -399.405992  34.293 -1904.897068 -1916.646547 -1927.908451 -1770.329646
109113  gdb_109114                CCC1=NCC(=O)N1C       3.13980    1.232540    0.904910   3.1142   77.87 -0.2384 -0.0058  0.2327  1291.0324  0.159179 -419.273609 -419.264297 -419.263353 -419.307961  33.321 -1856.137737 -1867.180640 -1877.849548 -1727.822814
109114  gdb_109115                CN1C(=N)CN=C1CN       3.14373    1.232970    0.904620   0.3062   79.11 -0.2196  0.0017  0.2213  1280.6071  0.160794 -415.412517 -415.403000 -415.402056 -415.447627  33.716 -1782.428647 -1793.342283 -1804.011191 -1654.229186
109115  gdb_109116                CN1C(=N)CN=C1CO       3.16407    1.253150    0.912990   1.4823   75.96 -0.2285 -0.0068  0.2218  1244.8809  0.147977 -435.292565 -435.283311 -435.282367 -435.327780  32.703 -1719.428626 -1729.618744 -1739.694656 -1598.032617
109116  gdb_109117                CN1C(=O)CC=C1CO       3.13074    1.213850    0.889260   4.1625   75.26 -0.2026  0.0075  0.2101  1267.3789  0.146636 -439.125461 -439.116097 -439.115153 -439.159907  33.390 -1775.444472 -1785.566192 -1795.642104 -1653.926099
109117  gdb_109118                CN1C(=O)CN=C1CO       3.17936    1.249650    0.912390   1.6388   70.84 -0.2524 -0.0190  0.2334  1225.0507  0.135817 -455.194815 -455.185879 -455.184935 -455.228742  31.758 -1670.360560 -1679.861673 -1689.344589 -1554.893883
109118  gdb_109119                CNC1=NCC(=O)C1O       3.05835    1.266550    0.943220   1.8692   71.38 -0.2288 -0.0340  0.1948  1220.9680  0.135476 -455.170790 -455.161670 -455.160726 -455.204980  32.629 -1655.284656 -1664.670308 -1674.153224 -1539.983015
109119  gdb_109120                CNC1=NCC(=O)N1C       3.19219    1.282260    0.931640   4.1951   75.57 -0.2210  0.0106  0.2317  1240.1094  0.148310 -435.323899 -435.314643 -435.313699 -435.357997  32.921 -1739.090993 -1749.279856 -1759.355768 -1616.994057
109120  gdb_109121                COC1=NCC(=N)N1C       3.19465    1.328570    0.955190   1.6395   76.40 -0.2157  0.0174  0.2331  1218.9660  0.148220 -435.298251 -435.288931 -435.287987 -435.333340  32.427 -1722.996642 -1733.145345 -1743.221257 -1601.521567
109121  gdb_109122                CN1C(=O)CN=C1OC       3.20883    1.325800    0.955010   3.1865   71.29 -0.2368  0.0045  0.2413  1198.8145  0.136074 -455.201136 -455.192113 -455.191169 -455.235261  31.460 -1674.327044 -1683.773564 -1693.256480 -1558.984615
109122  gdb_109123                OCC1=CCC(=O)C1O       3.03357    1.180550    0.893300   1.3727   70.50 -0.2546 -0.0313  0.2233  1255.4081  0.134619 -458.980969 -458.972093 -458.971149 -459.014880  32.556 -1697.045380 -1706.584772 -1716.067688 -1581.928854
109123  gdb_109124                OCC1=CNC(=O)C1O       3.29846    1.150960    0.890270   2.0067   67.37 -0.2245 -0.0192  0.2053  1240.2168  0.123971 -475.049348 -475.040545 -475.039600 -475.083140  32.032 -1591.349646 -1600.045666 -1608.934959 -1482.535821
109124  gdb_109125                CCC1=CCC(=N)OC1       4.20893    0.962390    0.836930   3.5927   83.74 -0.2464  0.0081  0.2545  1419.5903  0.171459 -403.174835 -403.165762 -403.164818 -403.209414  33.381 -1942.760334 -1954.842392 -1966.104296 -1808.210482
109125  gdb_109126                CCC1=CCC(=O)CC1       3.83087    0.952400    0.827930   3.0057   85.53 -0.2334 -0.0103  0.2231  1443.1693  0.182692 -387.137523 -387.128379 -387.127435 -387.171972  34.224 -2067.950889 -2080.877575 -2092.732475 -1926.942087
109126  gdb_109127                CCC1=CCC(=O)NC1       4.01562    0.945530    0.819460   4.0215   82.80 -0.2366  0.0164  0.2530  1437.1490  0.172026 -403.206310 -403.197128 -403.196184 -403.241367  33.522 -1962.511180 -1974.524839 -1985.786743 -1828.261277
109127  gdb_109128                CCC1=CCC(=O)OC1       4.21444    0.957150    0.826960   4.6362   78.77 -0.2501  0.0057  0.2558  1406.5150  0.159179 -423.077002 -423.068002 -423.067058 -423.112002  32.500 -1893.640184 -1904.879498 -1915.548406 -1766.092078
109128  gdb_109129                CCC1=CNC(=O)CC1       4.02051    0.957680    0.838510   3.3106   84.12 -0.2091  0.0005  0.2096  1413.2427  0.172248 -403.212300 -403.203369 -403.202425 -403.246259  33.593 -1966.269959 -1978.441123 -1989.703027 -1831.331051
109129  gdb_109130                CCC1=CNC(=O)NC1       4.17249    0.965710    0.843730   3.5139   80.25 -0.2045  0.0163  0.2208  1390.9240  0.161006 -419.271295 -419.262161 -419.261216 -419.306070  33.284 -1854.685681 -1865.840281 -1876.508561 -1726.636194
109130  gdb_109131                CCC1=CNC(=O)OC1       4.06350    0.996630    0.880420   4.6415   76.38 -0.2198  0.0029  0.2227  1341.0876  0.148624 -439.143055 -439.134354 -439.133410 -439.177014  31.839 -1786.484865 -1797.022624 -1807.098536 -1664.660895
109131  gdb_109132                CCC1=NCC(=O)CO1       4.07225    1.014410    0.877060   1.9415   74.22 -0.2346 -0.0320  0.2026  1337.8086  0.146805 -439.120354 -439.111304 -439.110359 -439.155816  31.976 -1772.239783 -1782.558541 -1792.633826 -1651.358959
109132  gdb_109133                CNC1=NCC(=N)OC1       4.13452    1.047390    0.894810   4.7041   77.22 -0.2303  0.0162  0.2465  1308.5310  0.149050 -435.283443 -435.274667 -435.273723 -435.317178  32.080 -1713.704489 -1724.194557 -1734.270469 -1591.379767
109133  gdb_109134                CNC1=NCC(=O)CO1       4.44095    1.037470    0.866990   3.3480   71.51 -0.2222 -0.0230  0.1992  1303.9802  0.135638 -455.173972 -455.164883 -455.163938 -455.208906  31.810 -1657.281389 -1666.686494 -1676.168783 -1542.446615
109134  gdb_109135                CNC1=NCC(=O)OC1       4.25892    1.036750    0.882260   5.2422   71.96 -0.2326  0.0104  0.2430  1295.4391  0.136748 -455.185178 -455.176499 -455.175554 -455.218939  31.239 -1664.313255 -1673.975639 -1683.457927 -1548.742413
109135  gdb_109136                COC1=NCC(=O)CN1       4.30746    1.056560    0.879480   3.0263   70.75 -0.2291 -0.0205  0.2085  1283.3201  0.136474 -455.174792 -455.166118 -455.165174 -455.208920  31.071 -1657.795947 -1667.461468 -1676.944384 -1542.455400
109136  gdb_109137                OCC1=CCC(=N)OC1       4.14391    0.978050    0.829500   4.4239   76.35 -0.2446  0.0119  0.2565  1362.2262  0.147714 -439.094211 -439.085301 -439.084357 -439.128641  32.203 -1755.834815 -1766.241425 -1776.317337 -1634.306402
109137  gdb_109138                C1CC(=CCC1=O)CO       3.90388    0.960280    0.806540   3.9331   78.31 -0.2328 -0.0095  0.2232  1398.3341  0.158969 -423.057930 -423.048941 -423.047997 -423.092212  33.051 -1881.672333 -1892.918549 -1903.587457 -1753.673674
109138  gdb_109139                C1C=C(CNC1=O)CO       4.27494    0.951800    0.789780   5.0678   75.40 -0.2360  0.0194  0.2554  1392.6491  0.148245 -439.125889 -439.116813 -439.115869 -439.160887  32.368 -1775.713046 -1786.015488 -1796.091400 -1654.541058
109139  gdb_109140                C1C=C(COC1=O)CO       4.30278    0.965690    0.811630   5.2030   71.41 -0.2487  0.0087  0.2574  1353.9617  0.135390 -458.996488 -458.987642 -458.986698 -459.031175  31.351 -1706.783692 -1716.341909 -1725.824825 -1592.154113
109140  gdb_109141                C1CC(=O)NC=C1CO       4.19136    0.969440    0.808210   4.2081   76.66 -0.2074  0.0022  0.2095  1372.0979  0.148615 -439.132678 -439.123902 -439.122958 -439.166508  32.367 -1779.973204 -1790.463900 -1800.539812 -1658.068286
109141  gdb_109142              C1C(=CNC(=O)N1)CO       4.41132    0.982430    0.813510   4.5005   72.75 -0.2036  0.0190  0.2226  1343.7334  0.137288 -455.191342 -455.182343 -455.181399 -455.225997  32.055 -1668.181221 -1677.642801 -1687.125717 -1553.171371
109142  gdb_109143              C1C(=CNC(=O)O1)CO       4.53086    0.989570    0.831770   5.2386   68.97 -0.2185  0.0054  0.2239  1310.5376  0.124866 -475.062777 -475.054188 -475.053243 -475.096750  30.636 -1599.776465 -1608.606771 -1617.496064 -1491.076218
109143  gdb_109144              C1C(=O)CN=C(N1)CO       4.06625    1.019820    0.851930   2.7349   70.56 -0.2258 -0.0225  0.2033  1306.8985  0.136580 -455.166979 -455.158286 -455.157342 -455.201452  31.404 -1652.893219 -1662.546817 -1672.029733 -1537.769163
109144  gdb_109145              C1C(=O)COC(=N1)CO       4.32283    1.024570    0.844300   1.5619   66.98 -0.2512 -0.0434  0.2078  1291.4789  0.123517 -475.043909 -475.035309 -475.034365 -475.078466  30.366 -1587.936625 -1596.760029 -1605.649949 -1479.602844
109145  gdb_109146               CC1(CC=C(C1)CO)C       3.51683    0.917430    0.875440   1.4775   87.87 -0.2234  0.0367  0.2600  1469.3250  0.204513 -388.309558 -388.299543 -388.298598 -388.344243  38.025 -2175.561780 -2189.719011 -2202.759275 -2021.330108
109146  gdb_109147               CC1(C)CN=C(CO)N1       3.64494    0.980140    0.938780   3.9310   79.86 -0.2271  0.0270  0.2541  1365.8168  0.182189 -420.431276 -420.421668 -420.420724 -420.465492  36.274 -1954.732578 -1967.366844 -1979.221744 -1812.961352
109147  gdb_109148               CC1(CN=C(O1)CO)C       3.60391    1.004140    0.957640   3.5389   75.98 -0.2522  0.0243  0.2765  1335.1705  0.169638 -440.316187 -440.306581 -440.305637 -440.351013  35.268 -1894.784133 -1906.531102 -1917.793006 -1760.133252
109148  gdb_109149               CC1(O)CC=C(CO)C1       3.63680    0.919240    0.873770   1.9143   80.56 -0.2329  0.0283  0.2612  1426.1321  0.181131 -424.239050 -424.229403 -424.228459 -424.273420  36.764 -1994.984143 -2007.594564 -2019.449464 -1853.669744
109149  gdb_109150               CCC1=CCC(C1)(C)C       2.90889    1.005260    0.931430   0.2361   95.02 -0.2246  0.0339  0.2585  1468.5254  0.228304 -352.389896 -352.379726 -352.378782 -352.424784  39.181 -2362.307831 -2378.145531 -2392.372415 -2195.088605
109150  gdb_109151               CCC1=CCC(C)(O)C1       2.96220    1.007610    0.931800   1.1388   87.92 -0.2275  0.0312  0.2587  1420.7556  0.204563 -388.317752 -388.307781 -388.306836 -388.352612  38.116 -2180.703589 -2194.888430 -2207.928695 -2026.581731
109151  gdb_109152               CCC1=NCC(O1)(C)C       2.89815    1.120020    1.022140   1.5945   83.14 -0.2369  0.0337  0.2705  1335.9026  0.193005 -404.394549 -404.384572 -404.383628 -404.430061  36.742 -2080.290226 -2093.582122 -2106.030018 -1932.954878
109152  gdb_109153               COC1=NCC(C)(C)N1       3.67200    1.027740    0.983890   1.5680   80.12 -0.2138  0.0632  0.2770  1337.7899  0.182441 -420.435257 -420.425654 -420.424710 -420.469388  35.892 -1957.230691 -1969.868095 -1981.722995 -1815.406127
109153  gdb_109154                CC1CC=C(CO)C1=O       3.06530    1.140730    0.878020   2.0414   79.01 -0.2350 -0.0370  0.1979  1333.0363  0.158514 -423.066655 -423.057297 -423.056352 -423.101394  33.799 -1887.147349 -1898.162014 -1908.830295 -1759.435462
109154  gdb_109155                CCC1=CCC(C)C1=O       2.90413    1.203280    0.930780   3.0018   86.16 -0.2332 -0.0378  0.1954  1340.1307  0.182196 -387.147145 -387.137616 -387.136672 -387.182042  34.992 -2073.988781 -2086.673875 -2098.528775 -1933.261103
109155  gdb_109156                CCC1=CCC(O)C1=O       2.94865    1.211320    0.933110   2.9087   78.94 -0.2442 -0.0498  0.1944  1286.9386  0.158792 -423.069891 -423.060763 -423.059819 -423.104360  33.492 -1889.177968 -1900.336960 -1911.005868 -1761.296654
109156  gdb_109157                CCC1=CCN(C1=O)C       2.95873    1.253890    0.951670   3.5502   83.65 -0.2359 -0.0186  0.2172  1295.2971  0.171128 -403.210954 -403.201529 -403.200585 -403.245400  34.042 -1965.425331 -1977.286507 -1988.548411 -1830.792020
109157  gdb_109158                CN1CC=C(C1=O)CO       3.40136    1.144440    0.870270   2.4106   76.35 -0.2356 -0.0171  0.2185  1309.2366  0.147319 -439.130166 -439.120865 -439.119921 -439.164608  32.896 -1778.396902 -1788.558155 -1798.634067 -1656.876019
109158  gdb_109159                CNC1=NCC(C)C1=O       3.15082    1.193090    0.913690   0.4044   79.82 -0.2253 -0.0496  0.1757  1310.7766  0.159390 -419.252910 -419.243336 -419.242392 -419.287937  33.903 -1843.148928 -1854.027424 -1864.696332 -1715.257573
109159  gdb_109160                CNC1=NCC(O)C1=O       3.30337    1.188680    0.907650   1.9121   72.63 -0.2333 -0.0625  0.1709  1261.9921  0.135837 -455.172417 -455.163175 -455.162230 -455.207017  32.601 -1656.305613 -1665.614709 -1675.096997 -1541.261250
109160  gdb_109161                OCC1=CCC(O)C1=O       3.25717    1.132660    0.868990   2.6801   71.92 -0.2453 -0.0493  0.1960  1285.2325  0.135145 -458.989088 -458.980156 -458.979212 -459.023227  32.297 -1702.140125 -1711.644377 -1721.127293 -1587.166671
109161  gdb_109162                 CC1C(O)CC=C1CO       2.54378    1.218110    0.940430   2.2174   80.68 -0.2320  0.0267  0.2586  1306.7631  0.181780 -424.233347 -424.223687 -424.222742 -424.267726  36.277 -1991.405459 -2004.007722 -2015.861995 -1850.096707
109162  gdb_109163                 CC1CC=C(CO)C1C       3.09791    1.050470    0.861230   1.4826   87.74 -0.2229  0.0356  0.2585  1429.3999  0.205187 -388.306180 -388.296132 -388.295188 -388.340974  37.693 -2173.442055 -2187.578578 -2200.619470 -2019.278781
109163  gdb_109164                 CC1CC=C(CO)C1O       3.18251    1.070570    0.873020   0.9138   80.83 -0.2373  0.0215  0.2587  1376.5220  0.181825 -424.234818 -424.224995 -424.224051 -424.269551  36.381 -1992.328525 -2004.828504 -2016.683404 -1851.241911
109164  gdb_109165                 CCC1=CCC(C)C1C       2.66291    1.094180    0.935930   0.2195   94.96 -0.2245  0.0327  0.2572  1440.9192  0.228956 -352.386751 -352.376553 -352.375609 -352.421706  38.852 -2360.334315 -2376.154445 -2390.381329 -2193.157133
109165  gdb_109166                 CCC1=CCC(C)C1O       2.76226    1.110270    0.940540   1.4100   88.13 -0.2393  0.0188  0.2582  1394.5749  0.205457 -388.315178 -388.305150 -388.304206 -388.350171  37.613 -2179.088381 -2193.237454 -2206.278346 -2025.049982
109166  gdb_109167                 CCC1=CCC(O)C1C       2.58403    1.229060    0.961660   1.6251   87.81 -0.2337  0.0239  0.2576  1336.1986  0.205552 -388.313665 -388.303861 -388.302917 -388.348068  37.436 -2178.138960 -2192.428595 -2205.469487 -2023.730330
109167  gdb_109168                 CCC1=CCC(O)C1O       2.74588    1.215440    0.954410   0.6905   80.87 -0.2393  0.0191  0.2584  1304.5037  0.182453 -424.242255 -424.232635 -424.231691 -424.277205  35.777 -1996.995309 -2009.622673 -2021.477573 -1856.044865
109168  gdb_109169                 COC1=NCC(C)N1C       2.70913    1.339090    1.009850   1.6621   80.82 -0.1978  0.0685  0.2662  1260.1007  0.182558 -420.425808 -420.415900 -420.414956 -420.460788  35.360 -1951.301359 -1963.747372 -1975.602272 -1810.009550
109169  gdb_109170                 OCC1=CCC(O)C1O       2.84342    1.167960    0.907490   1.8391   73.21 -0.2446  0.0143  0.2590  1287.5985  0.159063 -460.162514 -460.153211 -460.152267 -460.197041  34.401 -1810.623881 -1821.672432 -1832.341340 -1682.522939
109170  gdb_109171                 CC1CC=C(CO)CO1       4.14440    0.925850    0.784580   1.5151   81.90 -0.2314  0.0307  0.2621  1482.8576  0.181977 -424.232793 -424.223303 -424.222359 -424.267154  35.235 -1991.057819 -2003.766759 -2015.621659 -1849.737772
109171  gdb_109172                 CC1CCC(CO)=CC1       3.87275    0.898810    0.758450   1.4322   88.74 -0.2233  0.0381  0.2615  1558.2911  0.206206 -388.313799 -388.304120 -388.303176 -388.348217  36.654 -2178.223046 -2192.591120 -2205.632012 -2023.823829
109172  gdb_109173                 CC1COC(CO)=NC1       4.16158    0.977510    0.821790   4.1235   77.09 -0.2533  0.0222  0.2755  1415.9736  0.171566 -440.307971 -440.298908 -440.297963 -440.341841  33.629 -1889.628519 -1901.716225 -1912.977502 -1754.377740
109173  gdb_109174                 CCC1=CCC(C)CC1       3.68359    0.891370    0.787600   0.2055   96.10 -0.2251  0.0349  0.2601  1601.4536  0.229935 -352.393623 -352.383811 -352.382867 -352.428174  37.797 -2364.646557 -2380.708905 -2394.935789 -2197.215861
109174  gdb_109175                 CCC1=CCC(C)OC1       3.77755    0.933220    0.822290   1.1412   89.24 -0.2330  0.0279  0.2609  1517.8427  0.205705 -388.313216 -388.303576 -388.302632 -388.347797  36.399 -2177.857208 -2192.249755 -2205.290647 -2023.560275
109175  gdb_109176                 CCC1=CCC(O)CC1       3.73859    0.895170    0.790610   1.2829   88.68 -0.2305  0.0299  0.2603  1536.2903  0.206477 -388.318185 -388.308629 -388.307685 -388.352540  36.592 -2180.975300 -2195.420558 -2208.461450 -2026.536550
109176  gdb_109177                 CCC1=NCC(C)CO1       3.81471    0.975960    0.862880   1.8361   84.40 -0.2361  0.0326  0.2688  1455.1859  0.194806 -404.383268 -404.373726 -404.372782 -404.417922  35.307 -2073.211297 -2086.776159 -2099.224055 -1925.337547
109177  gdb_109178                 CCC1=NCC(O)CO1       3.92403    0.975850    0.861790   2.3767   77.24 -0.2407  0.0285  0.2692  1397.1964  0.171238 -440.305100 -440.295806 -440.294861 -440.339545  34.152 -1887.826941 -1899.769692 -1911.030969 -1752.936979
109178  gdb_109179                 COC1=NCC(O)CN1       4.32765    0.998480    0.837990   0.6107   73.65 -0.2171  0.0608  0.2779  1363.4774  0.160217 -456.357468 -456.348205 -456.347261 -456.391531  33.759 -1772.084161 -1783.157185 -1793.826093 -1643.331864
109179  gdb_109180                 OCC1=CCC(O)CC1       3.95571    0.900710    0.760070   1.7035   81.37 -0.2287  0.0329  0.2616  1494.2583  0.182772 -424.238449 -424.229037 -424.228093 -424.272624  35.438 -1994.607010 -2007.364895 -2019.219796 -1853.170246
109180  gdb_109181                 OCC1=NCC(O)CN1       4.16085    0.969410    0.811850   3.2779   73.64 -0.2284  0.0304  0.2588  1382.6642  0.160039 -456.353788 -456.344490 -456.343546 -456.388204  33.995 -1769.774928 -1780.825989 -1791.494897 -1641.244142
109181  gdb_109182                 OCC1=NCC(O)CO1       4.24306    0.979990    0.822890   4.0426   69.95 -0.2566  0.0180  0.2746  1356.0890  0.148003 -476.229455 -476.220640 -476.219696 -476.263098  32.482 -1704.025790 -1714.491385 -1724.567297 -1581.747504
109182  gdb_109183                CCC1=NCC(=NC)N1       4.29654    0.914340    0.768230   3.4324   84.59 -0.2204  0.0038  0.2242  1520.8648  0.170393 -399.365414 -399.355497 -399.354552 -399.401020  34.977 -1901.475262 -1913.027075 -1924.288351 -1767.209671
109183  gdb_109184                CN=C1CN=C(N1)CN       4.33594    0.910360    0.766050   2.2969   80.57 -0.2250 -0.0002  0.2247  1488.7833  0.159782 -415.407204 -415.397339 -415.396395 -415.442822  34.442 -1779.094692 -1789.789955 -1800.458863 -1651.214005
109184  gdb_109185                CN=C1CN=C(N1)CO       2.85293    1.129860    0.837120   2.4636   77.00 -0.2240 -0.0072  0.2168  1362.0806  0.147621 -435.284450 -435.275111 -435.274167 -435.319248  33.217 -1714.336390 -1724.473171 -1734.549083 -1592.678710
109185  gdb_109186                CN=C1CN=C(N1)OC       4.42964    0.965700    0.804830   2.9311   77.62 -0.2212  0.0142  0.2354  1421.2976  0.147273 -435.291740 -435.282170 -435.281226 -435.327013  33.099 -1718.910931 -1728.902757 -1738.978669 -1597.551318
109186  gdb_109187                CCC1=CCC(C1)C#C       3.47380    0.904740    0.775950   0.9305   91.71 -0.2323  0.0257  0.2580  1531.3402  0.181892 -349.945317 -349.935846 -349.934902 -349.979924  35.675 -2084.015747 -2096.737865 -2108.592765 -1943.362115
109187  gdb_109188                CCC1=CCC(C1)C#N       3.47052    0.909130    0.779110   4.3623   86.30 -0.2472  0.0116  0.2589  1498.2991  0.171788 -366.054425 -366.045330 -366.044386 -366.088869  33.509 -2003.877828 -2015.946709 -2027.208613 -1869.499286
109188  gdb_109189                CCC1=NCC(O1)C#C       3.59306    1.009000    0.877210   1.0054   79.81 -0.2486  0.0167  0.2653  1366.7162  0.146751 -401.938613 -401.929477 -401.928532 -401.973558  32.916 -1794.871523 -1805.136943 -1815.212227 -1673.922301
109189  gdb_109190                CCC1=NCC(O1)C#N       3.58830    1.015810    0.884120   3.3014   74.62 -0.2693 -0.0040  0.2653  1334.1685  0.136418 -418.043332 -418.034573 -418.033628 -418.077951  30.881 -1711.979466 -1721.592277 -1731.074565 -1597.203050
109190  gdb_109191                CNC1=NCC(N1)C#N       3.74495    0.998500    0.916490   4.0868   75.36 -0.2269  0.0135  0.2404  1309.1650  0.138133 -414.214461 -414.205642 -414.204698 -414.248589  31.491 -1658.489344 -1668.063877 -1677.546793 -1543.044631
109191  gdb_109192                CNC1=NCC(O1)C#N       4.38395    0.963220    0.865060   4.2189   72.18 -0.2343  0.0042  0.2386  1330.1626  0.125171 -434.094926 -434.086035 -434.085091 -434.129856  30.708 -1595.750994 -1604.391793 -1613.281713 -1487.547108
109192  gdb_109193                COC1=NCC(N1)C#C       3.59075    1.040610    0.957660   1.1469   75.68 -0.2246  0.0293  0.2539  1279.1709  0.136229 -417.984104 -417.975282 -417.974338 -418.018009  32.071 -1674.813363 -1684.386641 -1693.869557 -1559.588906
109193  gdb_109194                COC1=NCC(N1)C#N       3.63393    1.042020    0.959640   2.9602   70.65 -0.2419  0.0090  0.2510  1252.1165  0.125888 -434.090343 -434.081874 -434.080930 -434.124049  30.066 -1592.875121 -1601.780728 -1610.670648 -1483.903163
109194  gdb_109195                OCC1=CCC(C1)C#C       5.08077    0.811240    0.727130   1.8220   84.47 -0.2312  0.0283  0.2595  1534.9214  0.158133 -385.864774 -385.855448 -385.854503 -385.899203  34.509 -1897.141057 -1908.176430 -1918.844711 -1769.490666
109195  gdb_109196                OCC1=CCC(C1)C#N       5.06553    0.814240    0.729500   4.7490   79.09 -0.2461  0.0140  0.2601  1501.0425  0.147988 -401.973844 -401.964891 -401.963947 -402.008114  32.350 -1816.979292 -1827.359546 -1837.435458 -1695.606502
109196  gdb_109197                OCC1=NCC(N1)C#C       3.60458    0.983220    0.913840   3.3744   75.56 -0.2391  0.0100  0.2491  1310.3687  0.135982 -417.979913 -417.971062 -417.970118 -418.013940  32.474 -1672.183473 -1681.738553 -1691.221469 -1557.035572
109197  gdb_109198                OCC1=NCC(N1)C#N       2.69560    1.225710    0.966750   2.2247   70.06 -0.2472 -0.0055  0.2417  1211.2042  0.125937 -434.084091 -434.075662 -434.074718 -434.117869  30.417 -1588.951934 -1597.882643 -1606.772563 -1480.025157
109198  gdb_109199                OCC1=NCC(O1)C#C       4.25832    0.944980    0.859350   2.9472   72.33 -0.2640  0.0067  0.2707  1333.2945  0.123233 -437.859336 -437.850495 -437.849551 -437.893832  31.525 -1608.791259 -1617.464061 -1626.353981 -1500.675223
109199  gdb_109200                OCC1=NCC(O1)C#N       4.23429    0.951250    0.864540   2.7294   67.20 -0.2802 -0.0145  0.2656  1301.8080  0.112723 -453.962737 -453.954181 -453.953236 -453.997101  29.612 -1525.072146 -1533.034607 -1541.330904 -1423.250653
109200  gdb_109201                CCC1=CCC(C1)C=O       3.55235    0.852800    0.739740   3.0738   86.54 -0.2383 -0.0176  0.2207  1574.8540  0.181881 -387.123834 -387.114353 -387.113408 -387.159216  34.422 -2059.360919 -2072.076134 -2083.930406 -1918.937582
109201  gdb_109202                CCC1=CCN(C1)C=O       4.39729    0.856560    0.757900   4.5073   83.78 -0.2326  0.0111  0.2437  1527.0742  0.171220 -403.192969 -403.183712 -403.182768 -403.227946  33.236 -1954.139582 -1966.106179 -1977.368083 -1819.839478
109202  gdb_109203                CCC1=NCC(O1)C=O       3.02887    1.135750    0.967550   2.2735   74.09 -0.2478 -0.0321  0.2158  1279.4094  0.146731 -439.116784 -439.107763 -439.106819 -439.151834  31.603 -1769.999576 -1780.336532 -1790.412444 -1648.860219
109203  gdb_109204                COC1=NCC(N1)C=O       3.25382    1.142640    0.980500   1.1934   70.49 -0.2284 -0.0346  0.1938  1232.8470  0.136375 -455.166425 -455.157789 -455.156845 -455.200367  30.601 -1652.545579 -1662.234945 -1671.717861 -1537.088316
109204  gdb_109205                OCC1=CCC(C1)C=O       5.11410    0.770370    0.693600   3.5221   79.33 -0.2376 -0.0178  0.2198  1578.5428  0.158192 -423.043248 -423.033939 -423.032995 -423.078378  33.214 -1872.459246 -1883.504659 -1894.173567 -1744.992715
109205  gdb_109206                C1C=C(CN1C=O)CO       5.74251    0.809270    0.718800   5.3414   76.48 -0.2332  0.0127  0.2459  1510.4738  0.147410 -439.112028 -439.102893 -439.101949 -439.146943  32.071 -1767.015143 -1777.280563 -1787.356475 -1645.791072
109206  gdb_109207                OCC1=NCC(N1)C=O       3.25666    1.075730    0.933260   3.5392   70.16 -0.2422 -0.0433  0.1989  1263.7691  0.136088 -455.161878 -455.153195 -455.152251 -455.195969  31.047 -1649.692296 -1659.352169 -1668.835085 -1534.328531
109207  gdb_109208                OCC1=NCC(O1)C=O       3.38992    1.081350    0.947730   3.8156   66.60 -0.2607 -0.0415  0.2193  1239.6564  0.123165 -475.037029 -475.028277 -475.027333 -475.071577  30.277 -1583.619363 -1592.347386 -1601.237306 -1475.279934
109208  gdb_109209               CC12CC1C(CO)=CC2       3.84501    1.020310    0.912270   1.4345   84.93 -0.2144  0.0329  0.2473  1357.4489  0.182166 -387.090112 -387.080993 -387.080048 -387.123752  34.897 -2038.200060 -2051.142433 -2062.996706 -1896.683603
109209  gdb_109210               CC12CC=C(CO)C1N2       3.99881    1.020930    0.910840   1.5276   81.06 -0.2181  0.0189  0.2371  1337.1321  0.170874 -403.134020 -403.125029 -403.124085 -403.167582  34.073 -1917.148554 -1929.282068 -1940.543972 -1781.960525
109210  gdb_109211               CC12CC=C(CO)C1O2       4.13316    1.015140    0.905260   1.1636   76.86 -0.2370  0.0077  0.2447  1326.1685  0.158193 -423.017419 -423.008621 -423.007676 -423.050800  33.335 -1856.251316 -1867.617386 -1878.285667 -1727.687272
109211  gdb_109212               CC12CN1C(CO)=NC2       3.98333    1.104080    0.983410   3.5463   76.58 -0.2487  0.0013  0.2500  1250.5705  0.159443 -419.197825 -419.189173 -419.188229 -419.230978  32.682 -1808.582594 -1820.039654 -1830.708562 -1679.515288
109212  gdb_109213               CCC1=CCC2(C)CC12       3.05965    1.088140    0.988960   0.1991   92.23 -0.2154  0.0295  0.2449  1369.0875  0.205922 -351.170644 -351.161355 -351.160411 -351.204526  36.057 -2225.067848 -2239.681277 -2252.722169 -2070.588310
109213  gdb_109214               CCC1=CCC2(C)NC12       3.15083    1.091890    0.983460   1.5359   88.77 -0.2204  0.0234  0.2439  1352.3640  0.194482 -367.211042 -367.201888 -367.200943 -367.244832  35.286 -2101.813785 -2115.622748 -2128.070017 -1953.653890
109214  gdb_109215               CCC1=CCC2(C)OC12       3.24098    1.091760    0.981270   1.7728   84.66 -0.2317  0.0111  0.2428  1336.8288  0.181500 -387.096903 -387.087756 -387.086812 -387.130766  34.751 -2042.461474 -2055.386277 -2067.241177 -1901.084951
109215  gdb_109216               CCC1=CCC2(O)CC12       3.12471    1.095130    0.992990   1.1843   84.99 -0.2192  0.0255  0.2447  1315.9762  0.182145 -387.093149 -387.084130 -387.083186 -387.126782  35.000 -2040.105805 -2053.110929 -2064.965829 -1898.584955
109216  gdb_109217               CNC1=NCC2(C)OC12       4.26145    1.075480    0.958480   2.2843   78.21 -0.2182  0.0223  0.2405  1290.7067  0.159184 -419.206946 -419.197990 -419.197046 -419.240395  33.348 -1814.306104 -1825.572401 -1836.241309 -1685.424541
109217  gdb_109218               COC1=NCC2(C)CN12       4.02020    1.163540    1.033250   1.1562   76.93 -0.2344  0.0346  0.2690  1223.1838  0.159757 -419.201454 -419.192857 -419.191913 -419.234499  32.194 -1810.859825 -1822.351397 -1833.020305 -1681.724748
109218  gdb_109219               OCC1=CCC2(O)CC12       3.93185    1.025410    0.914800   1.4476   77.61 -0.2183  0.0289  0.2472  1302.3003  0.158410 -423.012561 -423.003710 -423.002766 -423.045945  33.832 -1853.202877 -1864.535689 -1875.204597 -1724.640716
109219  gdb_109220               CCC1=CCC2(C1)CC2       3.57090    0.968920    0.859240   0.3112   92.57 -0.2241  0.0345  0.2586  1473.0187  0.206152 -351.166094 -351.156882 -351.155937 -351.200661  35.448 -2222.212682 -2236.874430 -2249.914694 -2068.162987
109220  gdb_109221               CCC1=CCC2(CO2)C1       3.72243    0.972830    0.861100   1.8515   85.39 -0.2336  0.0277  0.2614  1426.2784  0.182051 -387.092767 -387.083791 -387.082847 -387.127092  33.917 -2039.866097 -2052.898204 -2064.753104 -1898.779483
109221  gdb_109222               CCC1=NCC2(O1)CC2       3.39344    1.126400    0.958620   1.3897   80.83 -0.2293  0.0296  0.2588  1312.6229  0.170913 -403.163173 -403.154321 -403.153377 -403.197551  32.963 -1935.442324 -1947.663062 -1958.924966 -1800.766342
109222  gdb_109223               COC1=NCC2(CC2)N1       4.68412    1.018140    0.914620   1.4928   77.68 -0.2086  0.0616  0.2701  1321.7985  0.160178 -419.205723 -419.197131 -419.196187 -419.239148  32.254 -1813.538661 -1825.033370 -1835.702278 -1684.642037
109223  gdb_109224               C1CC12CC=C(C2)CO       4.44754    0.906490    0.817300   1.5065   85.28 -0.2232  0.0371  0.2603  1455.2470  0.182408 -387.085626 -387.076558 -387.075614 -387.120087  34.278 -2035.385055 -2048.359431 -2060.214331 -1894.383783
109224  gdb_109225               OCC1=CCC2(CN2)C1       4.55105    0.910970    0.820700   1.1282   81.77 -0.2272  0.0333  0.2604  1426.8129  0.171176 -403.128196 -403.119293 -403.118349 -403.162411  33.402 -1913.493942 -1925.682676 -1936.944580 -1778.715676
109225  gdb_109226               OCC1=CCC2(CO2)C1       4.63409    0.913730    0.821640   2.3408   78.07 -0.2324  0.0300  0.2624  1404.5597  0.158330 -423.012255 -423.003452 -423.002508 -423.046306  32.731 -1853.010859 -1864.373792 -1875.042700 -1724.867246
109226  gdb_109227               OCC1=NCC2(CC2)N1       4.67028    0.969580    0.873960   3.7689   77.55 -0.2196  0.0248  0.2444  1350.1633  0.159988 -419.201788 -419.193200 -419.192256 -419.235275  32.605 -1811.069413 -1822.566633 -1833.235541 -1682.211694
109227  gdb_109228               C1CC12CN=C(O2)CO       4.67165    0.998290    0.890840   3.2576   73.63 -0.2437  0.0201  0.2638  1315.4628  0.147466 -439.084416 -439.075898 -439.074954 -439.118168  31.534 -1749.688365 -1760.340958 -1770.416870 -1627.734501
109228  gdb_109229               CC1C2CC=C(CO)C12       2.79867    1.187700    1.060320   1.4558   84.25 -0.2147  0.0319  0.2466  1252.9024  0.182608 -387.086516 -387.077439 -387.076494 -387.120297  34.447 -2035.943538 -2048.912266 -2060.766539 -1894.515559
109229  gdb_109230               CC1C2CN=C(CO)N12       2.85848    1.314820    1.157480   3.4797   75.87 -0.2430  0.0008  0.2438  1143.0075  0.159860 -419.193668 -419.185089 -419.184145 -419.226862  32.240 -1805.974040 -1817.476907 -1828.145815 -1676.932461
109230  gdb_109231                 CC1C2N1CC=C2CO       3.32671    1.065010    0.871600   2.2764   81.96 -0.2105  0.0234  0.2340  1369.5277  0.170626 -403.127490 -403.118485 -403.117541 -403.161248  33.731 -1913.050920 -1925.175649 -1936.437553 -1777.985883
109231  gdb_109232               CCC1=CCC2C(C)C12       2.66241    1.195830    1.071640   0.2040   91.65 -0.2155  0.0286  0.2441  1306.5383  0.206307 -351.166829 -351.157568 -351.156624 -351.200908  35.643 -2222.673901 -2237.304901 -2250.345793 -2068.317982
109232  gdb_109233               CCC1=CCC2C(O)C12       2.78986    1.206700    1.095390   1.7160   84.19 -0.2189  0.0165  0.2354  1244.6807  0.182923 -387.091263 -387.082444 -387.081500 -387.124848  34.152 -2038.922323 -2052.052949 -2063.907849 -1897.371353
109233  gdb_109234               CN1C2CC=C(CO)C12       2.96035    1.202110    1.076300   1.3613   80.84 -0.2176  0.0194  0.2370  1214.5242  0.170716 -403.118827 -403.109928 -403.108984 -403.152413  33.540 -1907.614810 -1919.806055 -1931.067959 -1772.441841
109234  gdb_109235               COC1=NCC2C(C)N12       2.88464    1.397370    1.217440   1.3680   76.18 -0.2296  0.0339  0.2635  1117.2501  0.160248 -419.197350 -419.188859 -419.187915 -419.230387  31.697 -1808.284528 -1819.842616 -1830.511524 -1679.144431
109235  gdb_109236               OCC1=CCC2C(O)C12       2.91846    1.209690    1.089390   2.1688   76.81 -0.2188  0.0198  0.2386  1188.0178  0.159238 -423.010955 -423.002329 -423.001384 -423.044296  32.934 -1852.195097 -1863.669100 -1874.337380 -1723.605953
109236  gdb_109237                 CC12CC1CC=C2CO       2.52579    1.374520    1.027390   1.5330   84.45 -0.2147  0.0340  0.2487  1233.8187  0.182339 -387.089243 -387.080161 -387.079217 -387.122743  34.874 -2037.654755 -2050.620346 -2062.475246 -1896.050446
109237  gdb_109238                 CC12CN1CC=C2CO       2.65004    1.367740    1.039260   2.3278   80.94 -0.2119  0.0243  0.2362  1205.5352  0.170483 -403.127208 -403.118242 -403.117298 -403.160676  34.025 -1912.873963 -1925.023164 -1936.285069 -1777.626948
109238  gdb_109239                 CC12NC1CC=C2CO       2.55305    1.378550    1.023800   1.9247   80.49 -0.2274  0.0214  0.2488  1215.8597  0.171182 -403.131464 -403.122639 -403.121695 -403.164742  33.908 -1915.544641 -1927.782322 -1939.044226 -1780.178400
109239  gdb_109240                 CC12OC1CC=C2CO       2.58928    1.386500    1.019760   0.9962   76.48 -0.2366  0.0091  0.2457  1199.1761  0.158240 -423.017097 -423.008312 -423.007368 -423.050404  33.331 -1856.049258 -1867.423486 -1878.092394 -1727.438778
109240  gdb_109241                 CCC1=CCC2CC12C       2.47961    1.412390    1.075320   0.2497   91.65 -0.2153  0.0280  0.2433  1251.5535  0.206035 -351.168615 -351.159375 -351.158431 -351.202262  36.067 -2223.794632 -2238.438810 -2251.479702 -2069.167629
109241  gdb_109242                 CCC1=CCC2CC12O       2.55163    1.446410    1.098540   1.2521   84.51 -0.2202  0.0242  0.2444  1196.3900  0.182385 -387.092893 -387.083946 -387.083002 -387.126157  34.941 -2039.945163 -2052.995467 -2064.850367 -1898.192762
109242  gdb_109243                 CCC1=CCC2NC12C       2.52271    1.421870    1.070650   1.5580   88.20 -0.2222  0.0236  0.2458  1233.3941  0.194611 -367.209170 -367.200073 -367.199129 -367.242753  35.263 -2100.639088 -2114.483819 -2126.931715 -1952.349299
109243  gdb_109244                 CCC1=CCC2OC12C       2.55073    1.432060    1.070240   1.7967   84.15 -0.2311  0.0114  0.2425  1215.1596  0.181687 -387.095431 -387.086370 -387.085426 -387.129056  34.678 -2041.537781 -2054.516549 -2066.371449 -1900.011911
109244  gdb_109245                 OCC1=CCC2CC12O       2.60806    1.368860    1.027130   1.1299   76.76 -0.2261  0.0208  0.2469  1192.1667  0.158881 -423.013835 -423.005134 -423.004189 -423.046938  33.623 -1854.002323 -1865.429262 -1876.097543 -1725.263832
109245  gdb_109246                 CCC1=CCC2CC1C2       3.04631    1.257780    1.104950   0.1557   91.25 -0.2202  0.0280  0.2482  1242.9437  0.208231 -351.164451 -351.156138 -351.155194 -351.197241  33.468 -2221.181685 -2236.407563 -2249.448455 -2066.016907
109246  gdb_109247                 CCC1=CCC2CC1O2       3.13760    1.282930    1.121700   1.6706   83.64 -0.2265  0.0124  0.2389  1195.2583  0.184146 -387.084706 -387.076602 -387.075658 -387.117359  32.073 -2034.807747 -2048.387041 -2060.241941 -1892.671938
109247  gdb_109248                 OCC1=CCC2CC1C2       3.35536    1.209390    1.042620   1.4104   84.04 -0.2181  0.0334  0.2515  1221.8196  0.184645 -387.084215 -387.076090 -387.075146 -387.116836  32.230 -2034.499640 -2048.065757 -2059.920657 -1892.343751
109248  gdb_109249                 OCC1=CCC2CC1O2       3.48711    1.220680    1.054580   1.8693   76.49 -0.2251  0.0173  0.2424  1178.3506  0.160401 -423.004218 -422.996256 -422.995312 -423.036788  30.902 -1847.967569 -1859.858237 -1870.527145 -1718.894616
109249  gdb_109250                 OCC1=CCN2CC1C2       3.52681    1.212240    1.050650   2.5364   80.27 -0.2067  0.0266  0.2333  1192.4134  0.172912 -403.109952 -403.101972 -403.101027 -403.142495  31.378 -1902.045667 -1914.813593 -1926.074870 -1766.218207
109250  gdb_109251                 CCC1=CCC2CC2C1       3.32291    1.100330    0.943580   0.2650   91.78 -0.2258  0.0331  0.2589  1365.1768  0.207615 -351.170463 -351.161665 -351.160721 -351.204018  34.540 -2224.954269 -2239.875805 -2252.916697 -2070.269535
109251  gdb_109252                 CCC1=CCC2OC2C1       3.43332    1.107460    0.941030   1.8189   84.63 -0.2331  0.0284  0.2615  1325.6987  0.183371 -387.098527 -387.089921 -387.088977 -387.132115  32.982 -2043.480548 -2056.744834 -2068.599734 -1901.931461
109252  gdb_109253                 CCC1=NCC2CC2O1       3.50288    1.201710    1.014540   1.6542   80.36 -0.2386  0.0331  0.2717  1249.0881  0.172053 -403.157280 -403.148763 -403.147819 -403.191035  32.156 -1931.744413 -1944.175367 -1955.437271 -1796.677494
109253  gdb_109254                 OCC1=CCC2CC2C1       3.38735    1.113150    0.938480   1.4149   84.36 -0.2240  0.0366  0.2606  1306.9129  0.183899 -387.090628 -387.081960 -387.081015 -387.124082  33.392 -2038.523855 -2051.749235 -2063.603507 -1896.890681
109254  gdb_109255                 OCC1=CCC2CN2C1       3.49202    1.123540    0.948380   1.0023   80.50 -0.2225  0.0223  0.2447  1273.3064  0.172441 -403.125189 -403.116847 -403.115903 -403.158207  32.309 -1911.607022 -1924.147789 -1935.409693 -1776.077628
109255  gdb_109256                 OCC1=CCC2NC2C1       3.50279    1.110770    0.926450   1.7528   81.15 -0.2204  0.0400  0.2603  1294.1376  0.172518 -403.133433 -403.124884 -403.123940 -403.166876  32.560 -1916.780206 -1929.191079 -1940.452983 -1781.517504
109256  gdb_109257                 OCC1=CCC2OC2C1       3.55222    1.115710    0.928460   2.2045   77.28 -0.2311  0.0317  0.2628  1271.7612  0.159647 -423.018637 -423.010165 -423.009221 -423.052061  31.833 -1857.015622 -1868.586260 -1879.255168 -1728.478561
109257  gdb_109258                 OCC1=CCN2CC2C1       3.54474    1.107920    0.943410   1.1630   80.49 -0.2230  0.0219  0.2449  1278.7507  0.172409 -403.125488 -403.117150 -403.116205 -403.158525  32.296 -1911.794647 -1924.337925 -1935.599201 -1776.277176
109258  gdb_109259                 OCC1=NCC2CC2O1       3.74711    1.198200    0.993180   3.9111   72.90 -0.2531  0.0223  0.2754  1197.2279  0.148773 -439.081730 -439.073683 -439.072739 -439.114725  30.488 -1748.002876 -1758.951025 -1769.026937 -1625.573987
109259  gdb_109260                 CCC1=CCC2CCC12       2.79102    1.281860    1.019540   0.1889   91.46 -0.2240  0.0321  0.2560  1290.8616  0.207605 -351.169292 -351.160576 -351.159632 -351.202948  33.903 -2224.219456 -2239.192448 -2252.233340 -2069.598101
109260  gdb_109261                 CCC1=CCC2COC12       2.87925    1.304030    1.036450   1.6228   84.23 -0.2345  0.0188  0.2533  1243.2597  0.183867 -387.091477 -387.082986 -387.082042 -387.125039  32.190 -2039.056610 -2052.393059 -2064.247959 -1897.491207
109261  gdb_109262                 CCC1=CCC2OCC12       2.98748    1.257260    1.020770   1.8344   84.41 -0.2335  0.0237  0.2572  1251.9705  0.183752 -387.092498 -387.084047 -387.083103 -387.125962  32.199 -2039.697297 -2053.058846 -2064.913746 -1898.070398
109262  gdb_109263                 COC1=NCC2CCN12       3.21014    1.425920    1.106530   1.5905   76.39 -0.2167  0.0498  0.2665  1134.9603  0.161654 -419.201442 -419.193356 -419.192411 -419.234418  30.068 -1810.852295 -1822.664524 -1833.332804 -1681.673919
109263  gdb_109264                 OCC1=CCC2CCC12       3.02412    1.237660    0.988400   1.4342   84.20 -0.2229  0.0347  0.2576  1256.0976  0.183779 -387.088937 -387.080368 -387.079424 -387.122466  32.763 -2037.462737 -2050.750240 -2062.605140 -1895.876626
109264  gdb_109265                 OCC1=CCC2COC12       3.14271    1.257990    1.000240   0.7619   76.90 -0.2344  0.0211  0.2555  1208.1958  0.160157 -423.011345 -423.003050 -423.002105 -423.044642  30.998 -1852.439826 -1864.121534 -1874.789814 -1723.823071
109265  gdb_109266                 OCC1=CCC2OCC12       3.28538    1.213120    0.986780   2.6701   77.18 -0.2323  0.0262  0.2584  1217.0796  0.159979 -423.011872 -423.003585 -423.002641 -423.045154  31.025 -1852.770523 -1864.457251 -1875.126159 -1724.144356
109266  gdb_109267                 OCC1=NCC2CCN12       3.21524    1.322760    1.045810   3.7417   76.24 -0.2288  0.0149  0.2438  1167.8750  0.161514 -419.197325 -419.189264 -419.188320 -419.230323  30.409 -1808.268840 -1820.096757 -1830.765665 -1679.104270
109267  gdb_109268                 CCC1=CCC=CC=C1       2.86770    1.220570    1.008020   0.2408   94.23 -0.2123 -0.0268  0.1855  1285.2343  0.183940 -349.982860 -349.974210 -349.973266 -350.016139  33.616 -2107.574318 -2120.811620 -2132.666520 -1966.087353
109268  gdb_109269               C1C=CC=CC(=C1)CO       3.21338    1.178250    0.929680   1.3764   87.33 -0.2112 -0.0255  0.1857  1273.5313  0.160365 -385.902509 -385.894040 -385.893096 -385.935573  32.412 -1920.820109 -1932.393258 -1943.062166 -1792.313169
109269  gdb_109270                  CCC1=CCC=CCC1       3.00802    1.098850    0.879280   0.3074   93.53 -0.2253  0.0263  0.2516  1419.7771  0.206937 -351.173108 -351.163751 -351.162807 -351.207823  35.545 -2226.614030 -2241.184789 -2254.225681 -2072.657207
109270  gdb_109271                  CCC1=CCN=COC1       3.25758    1.133320    0.920750   2.4167   81.91 -0.2312 -0.0007  0.2305  1319.3424  0.171988 -403.152080 -403.143215 -403.142271 -403.185958  32.861 -1928.481367 -1940.693947 -1951.955851 -1793.491631
109271  gdb_109272                  CCC1=NCC=CCO1       3.09354    1.221420    0.948270   1.4523   83.17 -0.2351  0.0136  0.2487  1293.3091  0.171101 -403.157328 -403.148205 -403.147261 -403.192083  33.283 -1931.774534 -1943.825217 -1955.087121 -1797.335123
109272  gdb_109273                  COC1=NCC=CCN1       3.20239    1.268870    0.992660   1.7655   78.14 -0.2108  0.0107  0.2216  1224.0610  0.160455 -419.209491 -419.200456 -419.199512 -419.243463  32.945 -1815.903114 -1827.119838 -1837.788746 -1687.349738
109273  gdb_109274                C1CC(=CCC=C1)CO       2.96841    1.120620    0.862310   1.5067   86.69 -0.2215  0.0315  0.2529  1372.7281  0.183174 -387.093825 -387.084579 -387.083635 -387.129155  34.366 -2040.530001 -2053.392681 -2065.247581 -1900.074034
109274  gdb_109275                C1C=C(COC=N1)CO       3.14659    1.169330    0.925600   3.2397   74.67 -0.2297  0.0047  0.2344  1255.7691  0.148063 -439.072244 -439.063470 -439.062525 -439.106279  31.752 -1742.050325 -1752.542276 -1762.617560 -1620.274046
109275  gdb_109276                C1C=CCOC(=N1)CO       3.24058    1.214330    0.909670   3.7829   76.09 -0.2519  0.0037  0.2556  1258.9304  0.148010 -439.083372 -439.074798 -439.073854 -439.117184  31.487 -1749.033245 -1759.650698 -1769.726610 -1627.117032
109276  gdb_109277                CCC1=CCCC(=O)C1       2.68405    1.139380    0.874320   2.8297   85.62 -0.2334 -0.0102  0.2232  1388.4990  0.182736 -387.137602 -387.128442 -387.127498 -387.172171  34.209 -2068.000463 -2080.917108 -2092.772008 -1927.066961
109277  gdb_109278                CCC1=CCCC(=O)N1       2.66320    1.214520    0.893990   3.3326   83.21 -0.2117  0.0014  0.2131  1341.8055  0.172191 -403.214553 -403.205619 -403.204674 -403.248486  33.627 -1967.683736 -1979.853018 -1991.114295 -1832.728513
109278  gdb_109279                CCC1=CCNC(=O)C1       2.76823    1.135830    0.858480   3.6978   82.70 -0.2367  0.0174  0.2541  1379.3628  0.172019 -403.206958 -403.197791 -403.196847 -403.241898  33.535 -1962.917805 -1974.940878 -1986.202782 -1828.594484
109279  gdb_109280                CCC1=CCNC(=O)N1       2.67637    1.250420    0.915840   3.4489   79.14 -0.2064  0.0175  0.2239  1300.6773  0.160912 -419.274267 -419.265122 -419.264178 -419.308999  33.340 -1856.550637 -1867.698335 -1878.367243 -1728.474168
109280  gdb_109281                CCC1=CCOC(=N)C1       2.60564    1.228380    0.929840   3.2170   83.18 -0.2461  0.0083  0.2545  1316.7821  0.171512 -403.175561 -403.166528 -403.165583 -403.210083  33.349 -1943.215905 -1955.323064 -1966.584341 -1808.630285
109281  gdb_109282                CCC1=CCOC(=O)C1       2.78308    1.151100    0.880400   4.4516   78.69 -0.2520  0.0076  0.2597  1343.1361  0.159082 -423.077746 -423.068667 -423.067723 -423.113541  32.520 -1894.107051 -1905.296792 -1915.965700 -1767.057814
109282  gdb_109283                CCC1=CCOC(=O)N1       2.89698    1.212610    0.910260   4.7790   75.47 -0.2231  0.0035  0.2266  1287.5275  0.148464 -439.146173 -439.137446 -439.136501 -439.180228  31.885 -1788.441438 -1798.962881 -1809.038166 -1666.677709
109283  gdb_109284                CCC1=NCCC(=O)O1       2.73684    1.302430    0.949540   1.9960   74.47 -0.2688 -0.0206  0.2482  1253.5606  0.147892 -439.148477 -439.139861 -439.138917 -439.182401  31.422 -1789.887219 -1800.478316 -1810.554228 -1668.041286
109284  gdb_109285                COC1=NCCC(=O)N1       3.41726    1.192220    0.912140   2.4403   71.67 -0.2471 -0.0044  0.2426  1248.1861  0.137487 -455.205182 -455.196816 -455.195872 -455.238446  30.614 -1676.865945 -1686.724739 -1696.207655 -1560.983231
109285  gdb_109286              C1CC(=O)CC(=C1)CO       3.25551    1.047090    0.829660   2.9369   78.42 -0.2332 -0.0100  0.2233  1368.1932  0.158996 -423.057889 -423.048883 -423.047939 -423.092200  33.050 -1881.646605 -1892.882154 -1903.551062 -1753.666144
109286  gdb_109287              C1CC(=O)NC(=C1)CO       2.63167    1.264180    0.899970   3.8320   76.01 -0.2191 -0.0066  0.2125  1273.9770  0.149222 -439.136883 -439.128420 -439.127476 -439.170276  31.894 -1782.611879 -1793.298985 -1803.374897 -1660.432740
109287  gdb_109288              C1C=C(CC(=O)N1)CO       3.43398    1.044020    0.812570   3.4490   75.46 -0.2374  0.0208  0.2582  1359.4884  0.148347 -439.127432 -439.118465 -439.117521 -439.161951  32.333 -1776.681292 -1787.052133 -1797.128045 -1655.208727
109288  gdb_109289              C1C=C(NC(=O)N1)CO       2.66971    1.300650    0.912030   4.1455   71.99 -0.2140  0.0060  0.2200  1239.0624  0.138055 -455.195857 -455.187287 -455.186343 -455.229709  31.507 -1671.014424 -1680.745206 -1690.228122 -1555.500685
109289  gdb_109290                OCC1=CCOC(=N)C1       3.35844    1.073010    0.849930   3.1305   76.21 -0.2446  0.0124  0.2570  1330.3373  0.147702 -439.095870 -439.086938 -439.085994 -439.130401  32.207 -1756.875853 -1767.268657 -1777.344569 -1635.410818
109290  gdb_109291              C1C=C(CC(=O)O1)CO       3.54421    1.042710    0.817820   4.7183   71.64 -0.2525  0.0118  0.2643  1336.7088  0.135294 -458.998156 -458.989211 -458.988267 -459.033961  31.355 -1707.830377 -1717.326471 -1726.809387 -1593.902353
109291  gdb_109292              C1C=C(NC(=O)O1)CO       2.83331    1.271410    0.915920   5.0835   68.40 -0.2290 -0.0078  0.2212  1218.8770  0.125385 -475.067414 -475.059138 -475.058194 -475.100879  30.251 -1602.686224 -1611.712941 -1620.602861 -1493.667203
109292  gdb_109293                C1CN=C(NC1=O)CO       3.42814    1.129220    0.875390   0.6779   71.57 -0.2646 -0.0257  0.2389  1271.4460  0.137362 -455.199184 -455.190900 -455.189956 -455.232417  30.762 -1673.102146 -1683.012396 -1692.495312 -1557.199979
109293  gdb_109294                C1CN=C(OC1=O)CO       3.41200    1.165530    0.898800   2.6282   67.30 -0.2717 -0.0327  0.2390  1235.1777  0.124401 -475.070615 -475.062377 -475.061433 -475.103913  29.942 -1604.694880 -1613.745443 -1622.635363 -1495.571065
109294  gdb_109295                 CC1CC(CO)=CCO1       3.35636    1.006140    0.802230   2.3271   81.81 -0.2303  0.0316  0.2619  1448.8898  0.181911 -424.233876 -424.224395 -424.223450 -424.268194  35.246 -1991.737411 -2004.451999 -2016.306271 -1850.390382
109295  gdb_109296                 CC1CCC=C(CO)C1       3.04917    1.001390    0.784700   1.3795   88.56 -0.2232  0.0383  0.2615  1511.3373  0.206209 -388.313739 -388.304063 -388.303119 -388.348135  36.664 -2178.185395 -2192.555352 -2205.596244 -2023.772373
109296  gdb_109297                 CC1CCN=C(CO)O1       3.12330    1.130530    0.865760   4.1845   77.25 -0.2526  0.0230  0.2755  1354.8657  0.171425 -440.312531 -440.303527 -440.302583 -440.346356  33.665 -1892.489960 -1904.614689 -1915.876593 -1757.210943
109297  gdb_109298                 CCC1=CCCC(C)C1       2.47908    1.098210    0.828980   0.1518   95.80 -0.2249  0.0342  0.2590  1523.4798  0.229885 -352.393423 -352.383584 -352.382640 -352.428029  37.852 -2364.521055 -2380.566461 -2394.793345 -2197.124872
109298  gdb_109299                 CCC1=CCCC(O)C1       2.51745    1.107500    0.835260   1.2527   88.60 -0.2286  0.0307  0.2593  1463.5680  0.206505 -388.318213 -388.308659 -388.307715 -388.352557  36.601 -2180.992871 -2195.439383 -2208.480275 -2026.547218
109299  gdb_109300                 CCC1=CCOC(C)C1       2.70934    1.095740    0.847050   1.2688   89.01 -0.2319  0.0277  0.2596  1462.6074  0.205634 -388.313520 -388.303883 -388.302938 -388.348049  36.420 -2178.047971 -2192.442400 -2205.482664 -2023.718408
109300  gdb_109301                 CCC1=NCCC(C)O1       3.05138    1.117430    0.857220   1.9155   84.53 -0.2377  0.0360  0.2737  1427.0273  0.194364 -404.388605 -404.379060 -404.378116 -404.423263  35.485 -2076.560313 -2090.123292 -2102.571188 -1928.689072
109301  gdb_109302                 OCC1=CCCC(O)C1       3.09925    1.007700    0.788340   0.6031   81.34 -0.2269  0.0348  0.2617  1450.3207  0.182755 -424.238663 -424.229250 -424.228306 -424.272834  35.454 -1994.741297 -2007.498555 -2019.353455 -1853.302023
109302  gdb_109303                 CC1(CCC=C1CO)C       2.17241    1.357880    1.037870   1.4403   87.54 -0.2230  0.0367  0.2597  1288.7110  0.204728 -388.307555 -388.297480 -388.296536 -388.342131  38.135 -2174.304880 -2188.424460 -2201.465352 -2020.004809
109303  gdb_109304               CC1(C(=CCO1)CO)C       2.30543    1.349630    1.056530   2.3221   80.96 -0.2235  0.0281  0.2517  1240.0042  0.180153 -424.233115 -424.223053 -424.222109 -424.268142  36.881 -1991.259877 -2003.609882 -2015.464782 -1850.357751
109304  gdb_109305                 CC1(O)CCC=C1CO       2.20593    1.386110    1.039450   0.8416   80.56 -0.2351  0.0260  0.2612  1244.9168  0.181196 -424.238075 -424.228222 -424.227278 -424.272634  36.954 -1994.372322 -2006.853476 -2018.708376 -1853.176522
109305  gdb_109306                 CCC1=CCCC1(C)C       2.08756    1.397850    1.101720   0.1498   94.65 -0.2240  0.0308  0.2548  1304.2890  0.228510 -352.386676 -352.376464 -352.375520 -352.421348  39.284 -2360.287252 -2376.098597 -2390.325481 -2192.932484
109306  gdb_109307                 CCC1=CCCC1(C)O       2.14939    1.438720    1.128400   1.4150   87.89 -0.2296  0.0272  0.2568  1247.1437  0.204718 -388.317029 -388.306985 -388.306041 -388.351613  38.243 -2180.249900 -2194.388933 -2207.429825 -2025.954850
109307  gdb_109308                 CCC1=CCOC1(C)C       2.18587    1.403960    1.127130   1.5995   87.97 -0.2236  0.0219  0.2456  1252.9301  0.203849 -388.312364 -388.302127 -388.301183 -388.347778  38.071 -2177.322571 -2191.340494 -2204.381386 -2023.548353
109308  gdb_109309                 CCC1=CCCC12CC2       2.09188    1.560760    1.064940   0.1263   92.55 -0.2116  0.0309  0.2425  1257.2397  0.206578 -351.165786 -351.156653 -351.155709 -351.199545  35.503 -2222.019409 -2236.730730 -2249.771622 -2067.462687
109309  gdb_109310                 CCC1=CCCC11CN1       2.11671    1.581310    1.068280   1.6245   89.11 -0.2142  0.0208  0.2350  1232.7009  0.195308 -367.208613 -367.199583 -367.198639 -367.242516  34.594 -2100.289566 -2114.176340 -2126.624236 -1952.200579
109310  gdb_109311                 CCC1=CCCC11CO1       2.19211    1.606000    1.082740   1.7126   85.35 -0.2313  0.0167  0.2480  1201.8623  0.182646 -387.094483 -387.085577 -387.084633 -387.128383  33.805 -2040.942902 -2054.018935 -2065.873835 -1899.589597
109311  gdb_109312                 CCC1=CCOC12CC2       2.20972    1.571500    1.077290   1.6110   86.12 -0.2055  0.0202  0.2257  1208.7979  0.181953 -387.085500 -387.076485 -387.075541 -387.119462  34.227 -2035.305989 -2048.313623 -2060.168523 -1893.991589
109312  gdb_109313             C1CC2(CC2)C(=C1)CO       2.26367    1.467000    0.981800   1.4085   85.52 -0.2115  0.0354  0.2469  1254.6151  0.182787 -387.085623 -387.076611 -387.075667 -387.119499  34.334 -2035.383172 -2048.392689 -2060.247589 -1894.014807
109313  gdb_109314                 OCC1=CCCC11CN1       2.28818    1.483530    0.988360   2.2851   82.22 -0.2186  0.0236  0.2422  1227.9505  0.171655 -403.128430 -403.119601 -403.118657 -403.162166  33.359 -1913.640779 -1925.875949 -1937.137853 -1778.561936
109314  gdb_109315                 OCC1=CCCC11CO1       2.27183    1.497080    0.984720   1.5521   77.81 -0.2372  0.0120  0.2492  1213.9668  0.159078 -423.015033 -423.006266 -423.005321 -423.049540  32.524 -1854.754079 -1866.139602 -1876.807883 -1726.896610
109315  gdb_109316               C1CC12C(=CCO2)CO       2.42386    1.460570    0.995710   2.2416   79.17 -0.2062  0.0248  0.2310  1205.2961  0.158081 -423.005527 -422.996604 -422.995660 -423.039722  33.084 -1848.788979 -1860.076611 -1870.745519 -1720.735727
109316  gdb_109317                  CCC1=CCOC1=NC       1.98927    1.564330    0.942550   2.4012   86.78 -0.2295 -0.0188  0.2106  1302.0580  0.170536 -403.181013 -403.171458 -403.170513 -403.216392  34.014 -1946.637084 -1958.416683 -1969.677960 -1812.589239
109317  gdb_109318                  CN=C1OCC=C1CO       2.58020    1.245890    0.853540   1.5233   79.83 -0.2296 -0.0168  0.2128  1335.2843  0.146682 -439.100623 -439.091154 -439.090210 -439.136607  32.892 -1759.858403 -1769.914235 -1779.990147 -1639.305139
109318  gdb_109319                  CCC1=CCCC1C#C       1.85425    1.598520    0.960300   0.5572   90.95 -0.2333  0.0251  0.2583  1300.8710  0.181902 -349.944912 -349.935411 -349.934467 -349.979516  35.686 -2083.761606 -2096.464898 -2108.319798 -1943.106091
109319  gdb_109320                  CCC1=CCCC1C#N       1.86507    1.603690    0.966730   3.9919   85.59 -0.2505  0.0083  0.2588  1274.5992  0.171779 -366.053928 -366.044796 -366.043852 -366.088366  33.524 -2003.565956 -2015.611619 -2026.873523 -1869.183649
109320  gdb_109321                  CCC1=CCNC1C#N       1.88019    1.618020    0.989890   4.6864   82.12 -0.2348  0.0049  0.2396  1243.4456  0.160060 -382.088547 -382.079408 -382.078463 -382.123158  33.124 -1876.685519 -1887.837609 -1898.505889 -1748.789144
109321  gdb_109322                  CCC1=CCOC1C#C       1.90259    1.568770    1.007100   1.9329   83.74 -0.2386  0.0136  0.2522  1248.9113  0.157668 -385.860366 -385.851013 -385.850069 -385.895242  34.102 -1894.374997 -1905.393428 -1916.062336 -1767.005103
109322  gdb_109323                  CCC1=CCOC1C#N       1.93336    1.561240    1.014520   4.4903   78.48 -0.2583 -0.0054  0.2529  1222.8310  0.147404 -401.967349 -401.958359 -401.957415 -402.001965  32.061 -1812.903621 -1823.260657 -1833.336569 -1691.747949
109323  gdb_109324                  OCC1=CCCC1C#C       1.95961    1.488830    0.890040   0.8930   83.87 -0.2319  0.0269  0.2588  1303.8468  0.158236 -385.864207 -385.854873 -385.853929 -385.898554  34.502 -1896.785259 -1907.815613 -1918.484521 -1769.083413
109324  gdb_109325                  OCC1=CCCC1C#N       1.97748    1.493300    0.895850   3.0027   78.57 -0.2489  0.0097  0.2586  1275.2145  0.148031 -401.973134 -401.964160 -401.963216 -402.007357  32.367 -1816.533761 -1826.900837 -1836.976749 -1695.131477
109325  gdb_109326                  OCC1=CCNC1C#N       2.01106    1.495380    0.921700   3.8121   74.64 -0.2399 -0.0005  0.2393  1239.1670  0.136529 -418.008391 -417.999517 -417.998573 -418.042668  31.845 -1690.053674 -1699.594321 -1709.077237 -1575.062650
109326  gdb_109327                  OCC1=CCOC1C#C       2.13917    1.437270    0.938440   2.3384   76.59 -0.2385  0.0149  0.2535  1236.8037  0.133904 -421.779380 -421.770196 -421.769252 -421.813939  32.928 -1707.222321 -1716.569067 -1726.051983 -1592.768444
109327  gdb_109328                  OCC1=CCOC1C#N       2.17128    1.435640    0.945690   3.9941   71.37 -0.2581 -0.0044  0.2536  1208.9835  0.123632 -437.886120 -437.877301 -437.876357 -437.920427  30.887 -1625.598460 -1634.285067 -1643.174987 -1517.363825
109328  gdb_109329                  CCC1=CCCC1C=O       1.78578    1.556760    0.981150   2.6156   85.76 -0.2309 -0.0253  0.2056  1298.0088  0.181891 -387.123640 -387.114038 -387.113094 -387.159352  34.488 -2059.239182 -2071.878468 -2083.733368 -1919.022923
109329  gdb_109330                  CCC1=CCCN1C=O       1.90793    1.609690    0.944480   3.6480   85.03 -0.2067  0.0036  0.2103  1280.0391  0.171605 -403.197039 -403.187806 -403.186861 -403.231688  33.352 -1956.693544 -1968.675201 -1979.936477 -1822.187617
109330  gdb_109331                  CCC1=CCOC1C=O       2.25118    1.357940    1.005560   3.6020   78.78 -0.2278 -0.0270  0.2008  1250.1717  0.157604 -423.038137 -423.028887 -423.027943 -423.073213  32.830 -1869.252047 -1880.334484 -1891.003392 -1741.751631
109331  gdb_109332                  CCC1=NCCN1C=O       1.92302    1.724050    0.929820   2.8357   79.66 -0.2388 -0.0136  0.2252  1257.8533  0.159842 -419.258880 -419.249703 -419.248759 -419.293841  32.384 -1846.895156 -1858.022774 -1868.691682 -1718.962387
109332  gdb_109333                  CNC1=NCCN1C=O       1.95178    1.842580    0.965980   1.7925   77.25 -0.2125 -0.0073  0.2052  1202.2629  0.148975 -435.315679 -435.306468 -435.305524 -435.351010  31.779 -1733.932869 -1744.149970 -1754.225882 -1612.609651
109333  gdb_109334                  COC1=NCCN1C=N       1.95913    1.866060    0.973160   2.2983   78.36 -0.2137  0.0094  0.2231  1200.7029  0.148760 -435.277827 -435.268628 -435.267683 -435.313435  31.535 -1710.180398 -1720.405030 -1730.480314 -1589.031001
109334  gdb_109335                  COC1=NCCN1C=O       1.95518    1.885100    0.977340   2.8689   73.08 -0.2346 -0.0057  0.2288  1176.7930  0.136523 -455.179525 -455.170585 -455.169641 -455.214886  30.503 -1660.765947 -1670.264551 -1679.747467 -1546.199119
109335  gdb_109336                  OCC1=CCCC1C=O       1.89818    1.496510    0.916160   1.6458   78.63 -0.2309 -0.0263  0.2046  1282.9693  0.158231 -423.043169 -423.033772 -423.032828 -423.078497  33.290 -1872.409672 -1883.399865 -1894.068773 -1745.067388
109336  gdb_109337              C1CN(C(=C1)CO)C=O       1.90726    1.725030    0.923770   2.2101   77.66 -0.2060  0.0033  0.2093  1230.6376  0.147836 -439.114848 -439.105800 -439.104856 -439.149272  32.222 -1768.784719 -1779.104732 -1789.180644 -1647.252541
109337  gdb_109338                  OCC1=CCOC1C=O       2.51775    1.265190    0.953240   3.9327   71.76 -0.2290 -0.0282  0.2008  1230.0294  0.133822 -458.956993 -458.947913 -458.946969 -458.991775  31.644 -1682.000224 -1691.411604 -1700.894520 -1567.430258
109338  gdb_109339              C1CN(C(=N1)CO)C=O       1.93700    1.758230    0.937690   2.3537   72.82 -0.2405 -0.0157  0.2248  1200.2431  0.136250 -455.172203 -455.163290 -455.162345 -455.206650  31.135 -1656.171326 -1665.686872 -1675.169161 -1541.030955
109339  gdb_109340                 CCC1=CCCC2CC12       2.72565    1.263910    0.970880   0.2193   92.16 -0.2205  0.0279  0.2483  1326.0874  0.207677 -351.167487 -351.158624 -351.157679 -351.201157  34.645 -2223.086802 -2237.967550 -2251.007815 -2068.474232
109340  gdb_109341                 CCC1=CCCC2NC12       2.78817    1.265520    0.973720   1.4300   88.71 -0.2266  0.0212  0.2478  1305.7356  0.196332 -367.208265 -367.199526 -367.198582 -367.241890  33.813 -2100.071193 -2114.140572 -2126.588468 -1951.807759
109341  gdb_109342                 CCC1=CCCC2OC12       2.84060    1.260390    0.978200   1.8584   84.63 -0.2344  0.0094  0.2439  1288.1706  0.183514 -387.091777 -387.083093 -387.082148 -387.125432  33.116 -2039.244863 -2052.460202 -2064.314475 -1897.737818
109342  gdb_109343                 CCC1=CCOC2CC12       2.90676    1.264460    0.986980   1.4389   85.18 -0.2271  0.0181  0.2452  1272.1545  0.183283 -387.083236 -387.074582 -387.073637 -387.116834  33.225 -2033.885308 -2047.119473 -2058.973746 -1892.342496
109343  gdb_109344                 COC1=NCCC2CN12       3.17089    1.391720    1.080860   1.7285   77.24 -0.2279  0.0302  0.2581  1154.8900  0.161254 -419.194455 -419.186379 -419.185434 -419.227031  30.830 -1806.467889 -1818.286394 -1828.954674 -1677.038510
109344  gdb_109345                 OCC1=CCCC2CC12       2.81836    1.265730    0.945120   1.3489   84.70 -0.2189  0.0312  0.2500  1282.2187  0.183950 -387.087724 -387.079009 -387.078065 -387.121224  33.491 -2036.701569 -2049.897455 -2061.752356 -1895.097260
109345  gdb_109346                 OCC1=CCCC2NC12       2.84840    1.266200    0.953080   1.8463   80.80 -0.2309  0.0180  0.2489  1258.2863  0.173038 -403.130320 -403.121946 -403.121002 -403.163412  32.396 -1914.826771 -1927.347458 -1938.609362 -1779.343813
109346  gdb_109347                 OCC1=CCCC2OC12       2.92039    1.259290    0.952790   1.5385   76.74 -0.2390  0.0069  0.2459  1242.0212  0.160160 -423.013529 -423.005195 -423.004251 -423.046694  31.722 -1853.810306 -1865.467540 -1876.136448 -1725.110720
109347  gdb_109348                 OCC1=CCCN2CC12       2.94848    1.272330    0.957870   1.8640   81.44 -0.2136  0.0233  0.2369  1249.1806  0.172055 -403.121478 -403.112908 -403.111964 -403.154885  32.561 -1909.278336 -1921.676031 -1932.937936 -1773.993043
109348  gdb_109349                 OCC1=CCOC2CC12       3.03692    1.262330    0.958730   2.4123   77.81 -0.2258  0.0214  0.2472  1230.0920  0.159542 -423.003405 -422.994903 -422.993959 -423.036746  32.077 -1847.457405 -1859.009218 -1869.678126 -1718.868260
109349  gdb_109350                 OCC1=NCCC2CN12       3.12317    1.321080    1.032600   4.1682   76.93 -0.2417 -0.0005  0.2412  1178.0815  0.161157 -419.190527 -419.182496 -419.181552 -419.223080  31.107 -1804.003034 -1815.849776 -1826.518684 -1674.559222
109350  gdb_109351                  CCC1=CCCC=CC1       2.92085    1.108570    0.897450   0.1599   93.53 -0.2255  0.0222  0.2477  1409.6919  0.206955 -351.171670 -351.162405 -351.161461 -351.205942  35.543 -2225.711672 -2240.340162 -2253.381054 -2071.476862
109351  gdb_109352                  CCC1=CCOC=NC1       2.83124    1.231360    1.028330   2.1074   81.34 -0.2323 -0.0012  0.2311  1246.7091  0.171996 -403.153011 -403.144195 -403.143251 -403.186848  32.831 -1929.065577 -1941.308906 -1952.570810 -1794.050114
109352  gdb_109353                  COC1=NCCN=CN1       3.44886    1.241890    0.956970   2.2478   76.13 -0.2300  0.0053  0.2353  1223.9144  0.149877 -435.284523 -435.276035 -435.275091 -435.317895  31.130 -1714.382198 -1725.052989 -1735.128901 -1591.829691
109353  gdb_109354                C1CC=C(CC=C1)CO       3.06321    1.117740    0.865200   1.3290   86.14 -0.2227  0.0221  0.2448  1366.1679  0.183189 -387.092329 -387.083186 -387.082242 -387.126555  34.433 -2039.591248 -2052.518561 -2064.373461 -1898.442511
109354  gdb_109355                C1C=C(CN=CO1)CO       3.08886    1.159990    0.939940   0.9678   73.91 -0.2373 -0.0041  0.2332  1249.8711  0.148507 -439.074432 -439.065886 -439.064941 -439.108022  31.523 -1743.423315 -1754.058337 -1764.133622 -1621.367794
109355  gdb_109356                C1CN=C(NC=N1)CO       3.38617    1.193280    0.921650   2.2283   76.19 -0.2436 -0.0160  0.2276  1243.1136  0.149910 -435.279365 -435.271048 -435.270103 -435.312560  31.109 -1711.145507 -1721.923602 -1731.998886 -1588.481930
109356  gdb_109357                  CCC1=CCCCC1=O       2.66373    1.305480    0.959840   3.1960   86.47 -0.2348 -0.0435  0.1913  1296.1131  0.183451 -387.144636 -387.135668 -387.134724 -387.178491  33.917 -2072.414361 -2085.451488 -2097.306388 -1931.032818
109357  gdb_109358                  CCC1=CCCNC1=O       2.74290    1.342730    0.975470   3.7133   82.92 -0.2390 -0.0268  0.2122  1257.1261  0.172886 -403.209361 -403.200569 -403.199625 -403.242890  33.208 -1964.425710 -1976.684098 -1987.946002 -1829.216973
109358  gdb_109359                  CCC1=CCCOC1=O       2.78486    1.361070    0.990740   4.3800   79.00 -0.2603 -0.0409  0.2194  1228.0618  0.160098 -423.082966 -423.074351 -423.073407 -423.116441  32.114 -1897.382648 -1908.863553 -1919.532461 -1768.877590
109359  gdb_109360                  CCC1=CCNCC1=O       2.74405    1.313560    0.967140   3.4630   83.24 -0.2249 -0.0451  0.1798  1266.2510  0.171913 -403.178333 -403.169446 -403.168501 -403.212112  33.288 -1944.955360 -1957.154135 -1968.415412 -1809.903501
109360  gdb_109361                  CCC1=CCOCC1=O       2.79674    1.309210    0.968310   2.9616   79.42 -0.2342 -0.0537  0.1804  1245.9136  0.159160 -423.056029 -423.047230 -423.046286 -423.089837  32.461 -1880.479438 -1891.844881 -1902.513789 -1752.183341
109361  gdb_109362                  CCC1=CNCCC1=O       2.70284    1.329570    0.970440   4.8370   84.69 -0.2077 -0.0262  0.1815  1261.6084  0.172563 -403.196780 -403.187918 -403.186974 -403.230419  33.480 -1956.531019 -1968.745482 -1980.007386 -1821.391308
109362  gdb_109363                  CNC1=NCCCC1=O       2.52807    1.450700    0.958850   0.6756   80.33 -0.2171 -0.0532  0.1640  1239.2119  0.160243 -419.250087 -419.240984 -419.240040 -419.284623  32.948 -1841.377470 -1852.551523 -1863.220431 -1713.178009
109363  gdb_109364                  CNC1=NCCNC1=O       2.57879    1.486590    0.978800   1.7633   76.66 -0.2163 -0.0234  0.1929  1200.9444  0.150080 -435.318856 -435.310097 -435.309153 -435.352509  32.019 -1735.926465 -1746.427200 -1756.503113 -1613.550287
109364  gdb_109365                  CNC1=NCCOC1=N       2.61716    1.493680    0.991410   0.9268   78.10 -0.2194 -0.0264  0.1930  1191.2187  0.149615 -435.291945 -435.283313 -435.282368 -435.325445  31.722 -1719.039570 -1729.619999 -1739.695284 -1596.567384
109365  gdb_109366                  CNC1=NCCOC1=O       2.62939    1.497480    0.996090   2.0439   72.73 -0.2296 -0.0409  0.1887  1171.7718  0.137417 -455.190833 -455.182321 -455.181377 -455.224243  30.845 -1667.861819 -1677.628996 -1687.111912 -1552.070720
109366  gdb_109367              C1CC=C(C(=O)C1)CO       2.45740    1.369460    0.911520   2.0734   79.34 -0.2359 -0.0419  0.1940  1271.5935  0.159807 -423.065589 -423.056793 -423.055849 -423.099290  32.742 -1886.478424 -1897.845750 -1908.514658 -1758.115183
109367  gdb_109368              C1CNC(=O)C(=C1)CO       2.51052    1.401520    0.928500   2.4784   75.55 -0.2383 -0.0237  0.2147  1233.4720  0.149127 -439.130250 -439.121582 -439.120638 -439.163746  32.100 -1778.449612 -1789.008079 -1799.083991 -1656.335106
109368  gdb_109369                  OCC1=CCCOC1=N       2.54418    1.410150    0.938470   1.8645   77.43 -0.2432 -0.0242  0.2190  1224.2880  0.148712 -439.103906 -439.095329 -439.094385 -439.137326  31.856 -1761.918515 -1772.534085 -1782.609997 -1639.756318
109369  gdb_109370              C1COC(=O)C(=C1)CO       2.56106    1.413430    0.944070   3.4424   71.74 -0.2606 -0.0382  0.2224  1203.4974  0.136392 -459.003944 -458.995473 -458.994529 -459.037330  30.968 -1711.462399 -1721.255932 -1730.738848 -1596.016431
109370  gdb_109371              C1C=C(C(=O)CN1)CO       2.52540    1.377080    0.918370   2.3434   76.19 -0.2245 -0.0433  0.1812  1242.6109  0.148254 -439.099283 -439.090562 -439.089618 -439.132928  32.112 -1759.017541 -1769.542750 -1779.618662 -1636.996533
109371  gdb_109372              C1C=C(C(=O)CO1)CO       2.56571    1.372990    0.920740   2.3242   72.39 -0.2350 -0.0519  0.1830  1221.8255  0.135497 -458.976921 -458.968295 -458.967351 -459.010571  31.273 -1694.505223 -1704.201492 -1713.684408 -1579.224917
109372  gdb_109373                C1CNC=C(C1=O)CO       2.45304    1.396930    0.924090   5.0336   77.03 -0.2109 -0.0289  0.1820  1237.3187  0.149275 -439.118211 -439.109616 -439.108672 -439.151699  32.116 -1770.895031 -1781.499306 -1791.575218 -1648.775505
109373  gdb_109374                   CC1CCCC=C1CO       2.19969    1.340290    0.885870   1.3849   88.39 -0.2228  0.0358  0.2586  1374.3466  0.206687 -388.310167 -388.300658 -388.299714 -388.344264  36.472 -2175.943933 -2190.418683 -2203.459575 -2021.343286
109374  gdb_109375                   CC1COCC=C1CO       2.29693    1.348740    0.895980   2.5323   81.27 -0.2305  0.0290  0.2595  1319.7690  0.182599 -424.226539 -424.217224 -424.216280 -424.260564  34.946 -1987.133378 -1999.952132 -2011.807032 -1845.602488
109375  gdb_109376                   CC1OCCC=C1CO       2.33035    1.356780    0.916980   1.5692   81.74 -0.2314  0.0286  0.2600  1306.7178  0.182425 -424.230539 -424.221216 -424.220272 -424.264577  35.049 -1989.643414 -2002.457148 -2014.312048 -1848.120682
109376  gdb_109377                   CCC1=CCCCC1C       2.29317    1.275950    0.948620   0.1972   95.51 -0.2251  0.0331  0.2582  1392.1834  0.230478 -352.389812 -352.380182 -352.379238 -352.423954  37.574 -2362.255120 -2378.431675 -2392.658559 -2194.567773
109377  gdb_109378                   CCC1=CCCCC1O       2.39507    1.283890    0.951650   1.3438   88.26 -0.2315  0.0272  0.2587  1344.2816  0.206660 -388.314929 -388.305394 -388.304450 -388.349159  36.571 -2178.932131 -2193.390566 -2206.431458 -2024.414943
109378  gdb_109379                   CCC1=CCCOC1C       2.35821    1.315710    0.987600   1.1204   88.82 -0.2332  0.0268  0.2600  1323.8984  0.206169 -388.310375 -388.300902 -388.299958 -388.344593  36.193 -2176.074455 -2190.571796 -2203.612688 -2021.549736
109379  gdb_109380                   CCC1=CCOCC1C       2.40083    1.284170    0.957200   1.3707   88.44 -0.2329  0.0260  0.2588  1339.7107  0.206379 -388.306306 -388.296872 -388.295928 -388.340346  36.068 -2173.521121 -2188.042934 -2201.083826 -2018.884706
109380  gdb_109381                   CCC1=CCOCC1O       2.54586    1.257390    1.007760   1.7772   81.16 -0.2401  0.0142  0.2543  1277.8778  0.182942 -424.234478 -424.225272 -424.224328 -424.268595  34.664 -1992.115172 -2005.002324 -2016.857224 -1850.642013
109381  gdb_109382                   OCC1=CCCCC1O       2.25989    1.350870    0.891330   1.5469   81.13 -0.2284  0.0278  0.2561  1324.7924  0.182873 -424.234893 -424.225441 -424.224497 -424.269073  35.493 -1992.375588 -2005.108373 -2016.963273 -1850.941962
109382  gdb_109383                   OCC1=CCOCC1O       2.60118    1.273050    0.958480   1.0200   73.45 -0.2448  0.0118  0.2566  1242.5399  0.159751 -460.156090 -460.147287 -460.146343 -460.189570  33.206 -1806.592763 -1817.955069 -1828.623977 -1677.834819
109383  gdb_109384                  CCC1=CCCCC=C1       3.18545    1.077030    0.903540   0.0976   95.26 -0.2147 -0.0083  0.2064  1411.5173  0.207472 -351.177321 -351.168188 -351.167244 -351.211190  35.350 -2229.257725 -2243.969046 -2257.009938 -2074.770030
109384  gdb_109385                  CCC1=CCOCC=C1       3.39718    1.080470    0.915390   1.8848   87.38 -0.2301 -0.0237  0.2064  1353.2968  0.183558 -387.091193 -387.082320 -387.081376 -387.124869  33.749 -2038.878397 -2051.975138 -2063.830038 -1897.384531
109385  gdb_109386                C1CC=CC(=CC1)CO       2.99787    1.130340    0.916220   1.2851   87.78 -0.2140 -0.0079  0.2061  1337.0212  0.183791 -387.097706 -387.088759 -387.087815 -387.131321  34.167 -2042.965364 -2056.015668 -2067.870568 -1901.433219
109386  gdb_109387                C1C=CC(=CCO1)CO       3.18445    1.139210    0.927000   2.9805   80.06 -0.2293 -0.0234  0.2060  1279.6801  0.159833 -423.011439 -423.002749 -423.001805 -423.044859  32.575 -1852.498812 -1863.932653 -1874.601561 -1723.959241
109387  gdb_109388                   CCC1=CCCCCC1       2.90820    1.047650    0.847290   0.2479   95.63 -0.2230  0.0273  0.2503  1496.8366  0.231051 -352.383499 -352.374017 -352.373073 -352.417668  36.901 -2358.293656 -2374.563082 -2388.789966 -2190.623251
109388  gdb_109389                   CCC1=CCCCOC1       2.98302    1.083510    0.869210   1.1540   88.90 -0.2308  0.0155  0.2463  1432.9219  0.206997 -388.299100 -388.289825 -388.288880 -388.333407  35.320 -2168.999291 -2183.620878 -2196.661143 -2014.530421
109389  gdb_109390                   CCC1=CCCOCC1       3.05381    1.056690    0.856970   1.1170   88.94 -0.2242  0.0217  0.2458  1440.4992  0.206978 -388.302027 -388.292750 -388.291806 -388.336264  35.355 -2170.836010 -2185.456342 -2198.497234 -2016.323214
109390  gdb_109391                   CCC1=CCOCCC1       3.08299    1.051680    0.856460   1.5062   88.57 -0.2318  0.0146  0.2464  1441.5473  0.207004 -388.299316 -388.290061 -388.289117 -388.333542  35.297 -2169.134833 -2183.768971 -2196.809863 -2014.615134
109391  gdb_109392                   CCC1=CCOCOC1       3.11952    1.096940    0.880600   2.1907   81.56 -0.2418  0.0089  0.2507  1374.9884  0.183207 -424.222171 -424.213136 -424.212192 -424.256712  33.574 -1984.392418 -1997.386875 -2009.241775 -1843.185323
109392  gdb_109393                   CCC1=NCCCCO1       2.89620    1.195280    0.951920   1.8096   84.63 -0.2330  0.0194  0.2524  1334.8496  0.195440 -404.371084 -404.361872 -404.360928 -404.405517  34.513 -2065.565728 -2079.337668 -2091.785564 -1917.553297
109393  gdb_109394                   CCC1=NCCOCO1       3.07800    1.203580    0.963820   1.0769   77.54 -0.2397  0.0138  0.2534  1280.6457  0.171849 -440.296909 -440.288056 -440.287112 -440.331018  32.686 -1882.687015 -1894.906498 -1906.168402 -1747.586210
109394  gdb_109395                 C1CCC=C(CC1)CO       2.82854    1.081600    0.850930   1.4643   88.26 -0.2206  0.0328  0.2534  1430.1526  0.207248 -388.304223 -388.294859 -388.293915 -388.338419  35.772 -2172.214020 -2186.779759 -2199.820651 -2017.675496
109395  gdb_109396                 C1CC=C(COC1)CO       2.93184    1.101700    0.863710   1.2461   81.03 -0.2360  0.0132  0.2492  1373.8910  0.183690 -424.221102 -424.212178 -424.211234 -424.255016  33.911 -1983.721611 -1996.785721 -2008.640621 -1842.121068
109396  gdb_109397                 C1COCCC(=C1)CO       3.05324    1.079100    0.849260   2.0581   81.69 -0.2226  0.0272  0.2498  1380.7656  0.183258 -424.222775 -424.213658 -424.212714 -424.256844  34.205 -1984.771434 -1997.714435 -2009.569335 -1843.268154
109397  gdb_109398                 C1CC(=CCOC1)CO       2.97924    1.083530    0.854210   1.3849   80.96 -0.2369  0.0133  0.2502  1380.1977  0.183654 -424.221853 -424.212925 -424.211981 -424.255868  33.895 -1984.192871 -1997.254470 -2009.109370 -1842.655706
109398  gdb_109399                 C1C=C(COCO1)CO       3.12099    1.110250    0.860130   0.7539   74.00 -0.2463  0.0071  0.2534  1327.1988  0.159930 -460.144139 -460.135464 -460.134520 -460.178211  32.135 -1799.093403 -1810.536030 -1821.204938 -1670.706944
109399  gdb_109400                 C1CCOC(=NC1)CO       3.10069    1.170010    0.895130   4.1199   77.76 -0.2511  0.0122  0.2632  1314.5974  0.172168 -440.297416 -440.288669 -440.287725 -440.331246  32.808 -1883.005162 -1895.291161 -1906.553065 -1747.729282
109400  gdb_109401                 C1COCOC(=N1)CO       3.32276    1.179210    0.910740   3.0542   70.57 -0.2569  0.0055  0.2624  1254.3858  0.148576 -476.222176 -476.213792 -476.212848 -476.255567  31.003 -1699.458152 -1710.194203 -1720.270115 -1577.021733
109401  gdb_109402               CC12CC1C(=O)C2CO       2.41974    1.386830    1.060910   4.0376   76.17 -0.2454 -0.0199  0.2255  1190.8811  0.158260 -423.017292 -423.008350 -423.007406 -423.050898  33.639 -1856.171622 -1867.447331 -1878.116239 -1727.748768
109402  gdb_109403               CC12CN1C(=O)C2CO       2.51748    1.406070    1.075010   3.8400   71.83 -0.2497 -0.0202  0.2296  1159.3974  0.146660 -439.065222 -439.056403 -439.055459 -439.098731  32.770 -1737.643957 -1748.107670 -1758.183582 -1615.537608
109403  gdb_109404               CC12NC1C(=O)C2CO       2.43916    1.408580    1.061330   4.6853   72.65 -0.2397 -0.0277  0.2120  1170.0675  0.146491 -439.052190 -439.043285 -439.042340 -439.085847  33.093 -1729.466260 -1739.876007 -1749.951291 -1607.452782
109404  gdb_109405               CC12OC1C(=O)C2CO       2.46736    1.430010    1.061980   3.5778   68.71 -0.2490 -0.0386  0.2103  1149.0944  0.133636 -458.934934 -458.926080 -458.925136 -458.968631  32.417 -1668.158003 -1677.711200 -1687.194116 -1552.907190
109405  gdb_109406               CCC1C(=O)C2CC12C       2.25895    1.391630    1.044660   3.3339   83.59 -0.2322 -0.0069  0.2252  1258.0340  0.181217 -387.095542 -387.086134 -387.085190 -387.129667  35.336 -2041.607434 -2054.368457 -2066.223357 -1900.395319
109406  gdb_109407               CCC1C(=O)C2CC12O       2.28788    1.415710    1.048340   3.8337   76.61 -0.2329 -0.0096  0.2233  1206.9962  0.157241 -423.015927 -423.006643 -423.005699 -423.050062  34.385 -1855.315072 -1866.376173 -1877.045081 -1727.224170
109407  gdb_109408               CCC1C(=O)C2NC12C       2.29540    1.412750    1.049250   3.8871   80.13 -0.2299 -0.0157  0.2141  1233.6907  0.169461 -403.130870 -403.121522 -403.120578 -403.165063  34.699 -1915.171901 -1927.081394 -1938.343298 -1780.379830
109408  gdb_109409               CCC1C(=O)C2OC12C       2.32020    1.434770    1.050450   3.1288   76.10 -0.2370 -0.0267  0.2103  1212.1364  0.156645 -423.014036 -423.004753 -423.003809 -423.048243  34.008 -1854.128453 -1865.190181 -1875.859089 -1726.082731
109409  gdb_109410               CCC1C(=O)N2CC12C       2.36379    1.406550    1.056250   4.0369   79.13 -0.2402 -0.0084  0.2319  1227.0481  0.169564 -403.144089 -403.134782 -403.133838 -403.178157  34.498 -1923.466942 -1935.402163 -1946.664067 -1788.596433
109410  gdb_109411               CCN1C(=O)C2CC12C       1.92726    1.711460    1.196390   3.9212   80.15 -0.2276  0.0208  0.2483  1152.1381  0.169826 -403.153143 -403.143848 -403.142904 -403.187409  34.448 -1929.148409 -1941.091160 -1952.353064 -1794.402146
109411  gdb_109412               COC1C(=N)N2CC12C       2.26549    1.533580    1.099100   3.4716   77.92 -0.2333  0.0019  0.2351  1175.2762  0.157761 -419.154726 -419.145461 -419.144517 -419.189014  33.744 -1781.537584 -1792.609980 -1803.278888 -1653.182501
109412  gdb_109413               COC1C(=O)C2CC12C       2.23955    1.512130    1.102030   2.5914   77.32 -0.2218 -0.0140  0.2078  1178.1440  0.157287 -423.009516 -423.000287 -422.999342 -423.043600  33.722 -1851.292112 -1862.387726 -1873.056007 -1723.169207
109413  gdb_109414               COC1C(=O)C2CC12O       2.29886    1.516790    1.098230   2.7570   69.84 -0.2250 -0.0185  0.2065  1132.7131  0.133459 -458.930015 -458.921010 -458.920065 -458.963902  32.661 -1665.071286 -1674.529729 -1684.012018 -1549.939700
109414  gdb_109415               COC1C(=O)C2NC12C       2.26740    1.532970    1.084650   3.4566   73.86 -0.2215 -0.0232  0.1983  1165.2944  0.145361 -439.039952 -439.030784 -439.029840 -439.074066  33.123 -1721.786805 -1732.031517 -1742.107429 -1600.060099
109415  gdb_109416               COC1C(=O)C2OC12C       2.29081    1.558110    1.085000   2.9644   69.87 -0.2284 -0.0340  0.1944  1144.8942  0.132546 -458.922585 -458.913464 -458.912520 -458.956759  32.430 -1660.408894 -1669.794546 -1679.277462 -1545.457403
109416  gdb_109417               COC1C(=O)N2CC12C       2.33156    1.527730    1.110160   3.2463   72.88 -0.2331 -0.0167  0.2163  1150.5418  0.145584 -439.056039 -439.046901 -439.045957 -439.090084  32.916 -1731.881542 -1742.145079 -1752.220991 -1610.111538
109417  gdb_109418               OCC1C(=O)C2CC12O       2.47413    1.398460    1.060420   3.0419   69.19 -0.2488 -0.0234  0.2253  1140.9817  0.134774 -458.939195 -458.930661 -458.929716 -458.972383  32.293 -1670.831819 -1680.585819 -1690.068107 -1555.261604
109418  gdb_109419               CCC1C(=O)C=CC1=O       2.22506    1.626130    0.983880   1.4329   75.92 -0.2483 -0.0943  0.1540  1173.5820  0.135502 -421.884489 -421.875988 -421.875044 -421.918245  31.004 -1773.179164 -1782.954499 -1792.437415 -1658.221398
109419  gdb_109420               CCN1C(=N)C=CC1=O       2.14832    1.844100    1.070980   2.6694   78.38 -0.2526 -0.0795  0.1730  1113.8845  0.137263 -418.071279 -418.062909 -418.061964 -418.104908  30.764 -1729.516460 -1739.373372 -1748.855660 -1614.118810
109420  gdb_109421               CCN1C(=O)C=CC1=O       2.14608    1.848000    1.074320   1.0189   72.12 -0.2679 -0.0922  0.1757  1096.0569  0.124748 -437.968493 -437.960161 -437.959217 -438.002446  29.981 -1677.288259 -1686.280463 -1695.170383 -1568.831486
109421  gdb_109422               CNC1C(=O)C=CC1=O       2.25372    1.671380    0.994200   1.9312   73.19 -0.2170 -0.0939  0.1232  1143.9677  0.123989 -437.913806 -437.905300 -437.904356 -437.947642  30.583 -1642.971674 -1651.854692 -1660.744612 -1534.441483
109422  gdb_109423               COC1C(=O)C=CC1=O       2.25523    1.750130    1.018520   2.2266   69.73 -0.2393 -0.0983  0.1410  1106.9736  0.111288 -457.788321 -457.779989 -457.779045 -457.821973  29.513 -1576.499646 -1584.603297 -1592.900221 -1474.591557
109423  gdb_109424               OCC1C(=O)C=CC1=O       2.37231    1.625120    1.002380   3.3234   68.75 -0.2596 -0.1049  0.1547  1105.6333  0.112679 -457.807838 -457.799910 -457.798966 -457.840801  29.112 -1588.746739 -1597.103904 -1605.400828 -1486.406296
109424  gdb_109425               CC1(C)CC(=O)C1CO       2.28147    1.301810    1.038430   3.5208   78.78 -0.2467 -0.0266  0.2201  1258.5696  0.180256 -424.239402 -424.229607 -424.228663 -424.273833  36.935 -1995.205026 -2007.722576 -2019.577476 -1853.928905
109425  gdb_109426               CC1(C)NC(=O)C1CO       2.34203    1.318070    1.046250   4.6459   75.69 -0.2530  0.0255  0.2784  1232.4671  0.169564 -440.313991 -440.304282 -440.303337 -440.348276  36.327 -1893.406124 -1905.088459 -1916.349735 -1758.415760
109426  gdb_109427               CC1(C)OC(=N)C1CO       2.36650    1.328230    1.057610   3.3378   76.51 -0.2601  0.0210  0.2810  1226.1424  0.169603 -440.296173 -440.286641 -440.285696 -440.330231  35.809 -1882.225168 -1894.018572 -1905.279849 -1747.092360
109427  gdb_109428               CC1(C)OC(=O)C1CO       2.34870    1.335610    1.058380   4.0070   71.30 -0.2735  0.0046  0.2781  1209.6338  0.157427 -460.198643 -460.189166 -460.188222 -460.232782  34.977 -1833.295154 -1844.234518 -1854.903426 -1704.950738
109428  gdb_109429               CC1(O)CC(=O)C1CO       2.31379    1.316510    1.041600   4.1349   71.82 -0.2483 -0.0295  0.2188  1211.1099  0.156476 -460.166416 -460.156885 -460.155941 -460.200567  35.841 -1813.072421 -1823.977900 -1834.646808 -1684.735536
109429  gdb_109430               CCC1C(=N)OC1(C)C       2.17673    1.341140    1.034980   2.8263   83.70 -0.2560  0.0320  0.2880  1298.0532  0.192356 -404.372701 -404.362601 -404.361657 -404.407454  37.722 -2066.580410 -2079.795122 -2092.243018 -1918.768782
109430  gdb_109431               CCC1C(=O)CC1(C)C       2.10631    1.319600    1.020570   2.7881   86.15 -0.2339 -0.0137  0.2203  1326.1181  0.203051 -388.316834 -388.306509 -388.305565 -388.351858  38.783 -2180.127536 -2194.090239 -2207.131131 -2026.108589
109431  gdb_109432               CCC1C(=O)CC1(C)O       2.12986    1.335690    1.023660   2.9787   79.11 -0.2348 -0.0165  0.2182  1279.3672  0.179337 -424.244290 -424.234229 -424.233285 -424.279063  37.671 -1998.272290 -2010.622922 -2022.477822 -1857.210777
109432  gdb_109433               CCC1C(=O)NC1(C)C       2.15389    1.333050    1.023770   3.7590   83.08 -0.2392  0.0382  0.2774  1303.1921  0.192276 -404.391284 -404.380977 -404.380033 -404.426401  38.271 -2078.241410 -2091.326227 -2103.774123 -1930.658195
109433  gdb_109434               CCC1C(=O)OC1(C)C       2.19730    1.342810    1.039490   4.2077   78.52 -0.2627  0.0152  0.2779  1277.2667  0.180327 -424.277274 -424.267305 -424.266360 -424.311996  36.712 -2018.970047 -2031.378410 -2043.232682 -1877.876531
109434  gdb_109435               CCN1C(=O)CC1(C)C       1.77162    1.609580    1.091110   3.8843   83.77 -0.2369  0.0399  0.2768  1256.4654  0.192272 -404.391347 -404.381104 -404.380160 -404.426758  37.746 -2078.280943 -2091.405921 -2103.853817 -1930.882216
109435  gdb_109436               CNC1C(=N)OC1(C)C       2.09427    1.409130    1.058190   2.0172   80.70 -0.2256  0.0254  0.2509  1262.6935  0.181151 -420.408381 -420.398283 -420.397339 -420.443342  37.101 -1940.365760 -1952.692546 -1964.547446 -1799.062028
109436  gdb_109437               CNC1C(=O)OC1(C)C       2.09113    1.413630    1.059080   3.4597   75.58 -0.2271  0.0084  0.2355  1244.9217  0.169068 -440.312220 -440.302250 -440.301306 -440.347178  36.121 -1892.294805 -1903.813360 -1915.075264 -1757.726755
109437  gdb_109438               COC1C(=N)OC1(C)C       2.18048    1.459270    1.091090   2.0305   77.40 -0.2511  0.0197  0.2708  1214.5714  0.168305 -440.285164 -440.275220 -440.274275 -440.319866  36.176 -1875.316922 -1886.851792 -1898.113069 -1740.588229
109438  gdb_109439               COC1C(=O)CC1(C)C       2.10602    1.436440    1.078280   2.2472   79.73 -0.2248 -0.0221  0.2027  1240.7653  0.179001 -424.229639 -424.219442 -424.218498 -424.264582  37.279 -1989.078656 -2001.343947 -2013.198847 -1848.123819
109439  gdb_109440               COC1C(=O)CC1(C)O       2.15622    1.432340    1.074610   2.1219   72.47 -0.2260 -0.0262  0.1998  1198.9364  0.155322 -460.156619 -460.146705 -460.145761 -460.191294  36.151 -1806.924716 -1817.589859 -1828.258767 -1678.916645
109440  gdb_109441               COC1C(=O)NC1(C)C       2.15560    1.447730    1.077760   2.9532   76.70 -0.2288  0.0263  0.2550  1220.6364  0.168303 -440.303643 -440.293525 -440.292581 -440.338551  36.673 -1886.912660 -1898.338344 -1909.600248 -1752.313235
109441  gdb_109442               COC1C(=O)OC1(C)C       2.18125    1.462130    1.093360   3.5669   72.22 -0.2488  0.0026  0.2515  1196.4233  0.156253 -460.188258 -460.178437 -460.177493 -460.222941  35.187 -1826.778473 -1837.501974 -1848.170882 -1698.775422
109442  gdb_109443               CCC1C(=N)OC11CC1       2.42246    1.374020    0.976910   2.5047   81.18 -0.2485  0.0280  0.2765  1266.9279  0.170203 -403.139693 -403.130718 -403.129774 -403.173464  33.966 -1920.708413 -1932.851967 -1944.113871 -1785.651533
109443  gdb_109444               CCC1C(=O)CC11CC1       2.32747    1.359000    0.958080   2.5902   83.46 -0.2365 -0.0190  0.2174  1295.5778  0.180871 -387.090952 -387.081625 -387.080681 -387.125478  35.089 -2038.727168 -2051.539019 -2063.393919 -1897.766684
109444  gdb_109445               CCC1C(=O)CC11CN1       2.34875    1.361910    0.957660   2.4074   79.79 -0.2376 -0.0242  0.2134  1272.6187  0.169605 -403.132108 -403.122935 -403.121991 -403.166496  34.200 -1915.948757 -1927.968064 -1939.229968 -1781.279050
109445  gdb_109446               CCC1C(=O)CC11CO1       2.37176    1.357780    0.954160   1.8501   76.09 -0.2422 -0.0287  0.2135  1258.5162  0.156823 -423.014781 -423.005724 -423.004780 -423.048993  33.492 -1854.595947 -1865.799493 -1876.468401 -1726.553363
109446  gdb_109447               CCC1C(=O)NC11CC1       2.40791    1.363940    0.969290   3.5257   80.60 -0.2389  0.0353  0.2742  1268.8516  0.170053 -403.160648 -403.151393 -403.150449 -403.194811  34.619 -1933.857864 -1945.825715 -1957.087619 -1799.046968
109447  gdb_109448               CCC1C(=O)OC11CC1       2.44781    1.374320    0.980560   3.9601   75.97 -0.2690  0.0105  0.2795  1246.3326  0.158229 -423.043927 -423.035100 -423.034156 -423.077637  32.920 -1872.885324 -1884.233197 -1894.902105 -1744.527731
109448  gdb_109449               CCN1C(=O)CC12CC2       1.94588    1.658990    1.028610   3.6334   81.38 -0.2278  0.0372  0.2650  1223.1368  0.170053 -403.159654 -403.150435 -403.149491 -403.194309  34.106 -1933.234120 -1945.224562 -1956.486466 -1798.731958
109449  gdb_109450               CNC1C(=N)OC11CC1       2.32668    1.457660    0.998030   1.7238   78.24 -0.2280  0.0218  0.2498  1228.4405  0.159085 -419.175446 -419.166535 -419.165591 -419.209270  33.271 -1794.539571 -1805.834105 -1816.503013 -1665.893323
109450  gdb_109451               CNC1C(=O)OC11CC1       2.31668    1.462810    0.998140   3.2008   73.10 -0.2300  0.0042  0.2342  1211.2004  0.147069 -439.078962 -439.070191 -439.069247 -439.112749  32.258 -1746.265931 -1756.759764 -1766.835676 -1624.334029
109451  gdb_109452               COC1C(=N)NC11CC1       2.39138    1.487230    1.020920   2.0818   79.20 -0.2257  0.0270  0.2526  1204.2601  0.158286 -419.165609 -419.156549 -419.155605 -419.199380  33.850 -1788.366765 -1799.567800 -1810.236708 -1659.687259
109452  gdb_109453               COC1C(=N)OC11CC1       2.39869    1.496940    1.024410   1.7766   74.82 -0.2529  0.0155  0.2684  1188.2968  0.146133 -439.049983 -439.041175 -439.040231 -439.083743  32.392 -1728.081347 -1738.551963 -1748.627875 -1606.132503
109453  gdb_109454               COC1C(=O)CC11CC1       2.29031    1.493110    1.012560   2.1140   77.28 -0.2263 -0.0270  0.1993  1211.1045  0.156973 -423.002525 -422.993394 -422.992450 -423.036849  33.475 -1846.905197 -1858.062307 -1868.731215 -1718.932894
109454  gdb_109455               COC1C(=O)CC11CN1       2.30377    1.496800    1.011120   1.8049   73.58 -0.2295 -0.0327  0.1968  1189.5135  0.145778 -439.043235 -439.034281 -439.033337 -439.077332  32.561 -1723.846917 -1734.225916 -1744.301828 -1602.109543
109455  gdb_109456               COC1C(=O)CC11CO1       2.32885    1.485900    1.004350   0.6532   69.75 -0.2329 -0.0383  0.1946  1178.1790  0.132850 -458.924716 -458.915847 -458.914903 -458.958778  31.910 -1661.746116 -1671.289900 -1680.772816 -1546.724344
109456  gdb_109457               COC1C(=O)NC11CC1       2.37744    1.486100    1.015230   2.7643   74.23 -0.2321  0.0237  0.2558  1190.9871  0.146088 -439.071004 -439.061957 -439.061013 -439.105036  32.991 -1741.272214 -1751.592855 -1761.668767 -1619.494052
109457  gdb_109458               COC1C(=O)OC11CC1       2.39014    1.501410    1.024550   3.3994   69.64 -0.2532 -0.0021  0.2511  1171.1127  0.134088 -458.952784 -458.944098 -458.943154 -458.986568  31.385 -1679.359039 -1689.017657 -1698.500573 -1564.162819
109458  gdb_109459               OCC1C(=N)OC11CC1       2.67118    1.351340    0.997220   3.0094   73.92 -0.2574  0.0169  0.2743  1196.1476  0.147306 -439.062884 -439.054413 -439.053469 -439.096132  32.117 -1736.176841 -1746.858927 -1756.934839 -1613.906712
109459  gdb_109460               OCC1C(=O)CC11CC1       2.55120    1.336870    0.976410   3.3597   76.06 -0.2490 -0.0315  0.2175  1226.6975  0.158121 -423.013558 -423.004764 -423.003820 -423.047399  33.232 -1853.828503 -1865.197084 -1875.865992 -1725.553114
109460  gdb_109461               OCC1C(=O)CC11CN1       2.57950    1.338370    0.975240   2.2955   72.48 -0.2513 -0.0368  0.2145  1204.0422  0.146887 -439.054499 -439.045884 -439.044940 -439.088119  32.318 -1730.915178 -1741.506902 -1751.582814 -1608.878483
109461  gdb_109462               OCC1C(=O)CC11CO1       2.60675    1.334230    0.971430   2.5872   68.81 -0.2561 -0.0413  0.2147  1189.6245  0.133937 -458.936838 -458.928293 -458.927349 -458.970427  31.678 -1669.352780 -1679.099877 -1688.582793 -1554.034196
109462  gdb_109463               OCC1C(=O)NC11CC1       2.64582    1.345460    0.990490   4.4047   73.13 -0.2497  0.0219  0.2716  1197.9500  0.147281 -439.083208 -439.074528 -439.073583 -439.116645  32.703 -1748.930334 -1759.481270 -1769.556555 -1626.778804
109463  gdb_109464               OCC1C(=O)OC11CC1       2.63253    1.360950    0.996530   3.6561   68.70 -0.2756  0.0001  0.2757  1180.4722  0.135087 -458.965179 -458.956737 -458.955793 -458.998584  31.310 -1687.137013 -1696.948743 -1706.431659 -1571.702967
109464  gdb_109465                CC1=CCC(=O)C1CO       2.18022    1.564260    0.957970   3.5773   77.71 -0.2459 -0.0297  0.2162  1225.5882  0.158525 -423.063769 -423.054831 -423.053887 -423.097608  33.431 -1885.336358 -1896.614577 -1907.283485 -1757.059713
109465  gdb_109466                CC1=CNC(=O)C1CO       2.27125    1.570160    0.976770   4.5805   74.54 -0.2184 -0.0097  0.2087  1190.0455  0.147973 -439.135779 -439.126993 -439.126049 -439.169210  32.839 -1781.919110 -1792.403530 -1802.479442 -1659.763815
109466  gdb_109467                CCC1C(=O)CC=C1C       2.04709    1.555650    0.950070   2.6664   85.19 -0.2348 -0.0153  0.2195  1291.1499  0.181320 -387.138012 -387.128459 -387.127515 -387.172797  35.409 -2068.257741 -2080.927776 -2092.782676 -1927.459782
109467  gdb_109468                CCC1C(=O)NC=C1C       2.10860    1.579340    0.957570   3.2687   82.03 -0.2067  0.0021  0.2088  1259.3720  0.170621 -403.209392 -403.199942 -403.198998 -403.243661  34.980 -1964.445162 -1976.290650 -1987.552554 -1829.700782
109468  gdb_109469                CCN1C(=N)CN=C1C       1.99346    1.802970    1.033420   1.4676   82.70 -0.2154  0.0045  0.2198  1200.1288  0.171651 -399.373266 -399.363990 -399.363046 -399.407464  34.189 -1906.402462 -1918.356509 -1929.618413 -1771.253339
109469  gdb_109470                CCN1C(=CCC1=O)C       1.93444    1.819160    1.025310   3.4474   82.20 -0.2024  0.0066  0.2090  1208.0343  0.170376 -403.211334 -403.201968 -403.201024 -403.245691  34.587 -1965.663785 -1977.561983 -1988.823887 -1830.974626
109470  gdb_109471                CCN1C(=NCC1=O)C       1.97402    1.821260    1.035100   3.1654   77.62 -0.2376 -0.0067  0.2309  1182.0570  0.159226 -419.275643 -419.266472 -419.265527 -419.309901  33.304 -1857.414090 -1868.545472 -1879.213752 -1729.040181
109471  gdb_109472                CCN1C(=O)CN=C1N       2.04020    1.813030    1.037900   3.9489   74.47 -0.2261  0.0073  0.2335  1153.8165  0.148882 -435.331653 -435.322779 -435.321835 -435.365462  32.764 -1743.956698 -1754.385270 -1764.461182 -1621.678411
109472  gdb_109473                COC1C(=O)CC=C1C       2.03800    1.724380    0.980580   2.2213   78.93 -0.2260 -0.0253  0.2007  1218.2102  0.157244 -423.049666 -423.040274 -423.039330 -423.084385  33.871 -1876.486598 -1887.479929 -1898.148837 -1748.762161
109473  gdb_109474                COC1C(=O)CN=C1N       2.14888    1.740250    0.999330   2.5572   70.92 -0.2266 -0.0330  0.1936  1154.3896  0.135678 -455.163755 -455.154935 -455.153991 -455.197502  32.287 -1650.870130 -1660.444035 -1669.926951 -1535.290502
109474  gdb_109475                COC1C(=O)NC=C1C       2.10004    1.730170    0.992560   2.6624   75.59 -0.2147 -0.0133  0.2014  1187.8511  0.146554 -439.118740 -439.109467 -439.108523 -439.152874  33.427 -1771.226984 -1781.405807 -1791.481719 -1649.512828
109475  gdb_109476                CCC1C(=N)OCC1=O       2.15879    1.599920    0.959930   1.2366   73.76 -0.2602 -0.0415  0.2187  1210.9726  0.147124 -439.127039 -439.118238 -439.117294 -439.161382  32.017 -1776.434681 -1786.909689 -1796.985601 -1654.851675
109476  gdb_109477                CCC1C(=O)CCC1=O       2.14549    1.534460    0.949360   2.0579   75.85 -0.2409 -0.0418  0.1990  1246.4786  0.157738 -423.086255 -423.077060 -423.076116 -423.121354  33.258 -1899.446525 -1910.563475 -1921.232383 -1771.960542
109477  gdb_109478                CCC1C(=O)CNC1=O       2.17782    1.588070    0.960020   2.2422   72.93 -0.2462 -0.0364  0.2097  1208.6976  0.147492 -439.155501 -439.146586 -439.145642 -439.189898  32.366 -1794.294842 -1804.698314 -1814.774226 -1672.745721
109478  gdb_109479                CCC1C(=O)COC1=O       2.19060    1.600670    0.965630   1.5631   68.74 -0.2615 -0.0487  0.2128  1188.8207  0.134972 -459.028776 -459.020127 -459.019183 -459.062936  31.086 -1727.044703 -1736.726539 -1746.209455 -1612.084426
109479  gdb_109480                CCN1C(=N)CCC1=O       2.06273    1.765440    1.038120   2.7511   78.80 -0.2476 -0.0013  0.2463  1175.4776  0.160736 -419.282381 -419.273444 -419.272500 -419.317086  32.420 -1861.642245 -1872.920465 -1883.589373 -1733.548833
109480  gdb_109481                CCN1C(=N)CNC1=O       2.09567    1.795120    1.051390   3.2073   75.02 -0.2399  0.0063  0.2462  1145.0557  0.149476 -435.339329 -435.330520 -435.329575 -435.373343  32.114 -1748.773457 -1759.242817 -1769.318101 -1626.623810
109481  gdb_109482                CCN1C(=N)COC1=N       2.09233    1.816730    1.056840   2.2444   76.69 -0.2359  0.0058  0.2417  1142.2768  0.149224 -435.309586 -435.300917 -435.299972 -435.343551  31.722 -1730.109456 -1740.666668 -1750.741952 -1607.929062
109482  gdb_109483                CCN1C(=N)COC1=O       2.12217    1.802740    1.058230   2.8939   71.08 -0.2582 -0.0057  0.2524  1124.3735  0.137176 -455.215838 -455.207322 -455.206378 -455.249952  30.580 -1683.552681 -1693.317349 -1702.800265 -1568.203349
109483  gdb_109484                CCN1C(=N)NCC1=O       2.08988    1.798330    1.053740   2.9441   75.45 -0.2404  0.0034  0.2438  1144.1762  0.149378 -435.333631 -435.324888 -435.323944 -435.367496  32.169 -1745.197910 -1755.708686 -1765.784598 -1622.954765
109484  gdb_109485                CCN1C(=N)OCC1=O       2.11313    1.807280    1.055990   0.9940   71.60 -0.2575 -0.0074  0.2500  1125.2121  0.137019 -455.212295 -455.203821 -455.202877 -455.245963  30.725 -1681.329417 -1691.120440 -1700.603356 -1565.700216
109485  gdb_109486                CCN1C(=O)CCC1=O       2.06049    1.774090    1.042470   1.3266   73.58 -0.2564 -0.0148  0.2415  1155.9747  0.148317 -439.184004 -439.175178 -439.174234 -439.218642  31.576 -1812.180731 -1822.640051 -1832.715963 -1690.782840
109486  gdb_109487                CCN1C(=O)CNC1=O       2.08334    1.810910    1.055230   1.8687   69.99 -0.2613 -0.0052  0.2561  1125.9362  0.136970 -455.242262 -455.233433 -455.232489 -455.276856  31.328 -1700.133979 -1709.702236 -1719.185152 -1585.085851
109487  gdb_109488                CCN1C(=O)COC1=O       2.12350    1.812980    1.060970   1.1782   66.17 -0.2768 -0.0195  0.2573  1105.4296  0.124909 -475.117259 -475.108909 -475.107965 -475.151123  29.650 -1633.964410 -1642.944691 -1651.834611 -1525.195765
109488  gdb_109489                CNC1C(=O)CCC1=O       2.18947    1.564190    0.988340   2.4697   72.86 -0.2138 -0.0453  0.1684  1201.0006  0.146378 -439.116668 -439.107472 -439.106528 -439.151689  32.806 -1769.926785 -1780.153927 -1790.229839 -1648.769230
109489  gdb_109490                CNC1C(=O)CNC1=O       2.18210    1.676920    0.985030   2.7054   70.03 -0.2262 -0.0412  0.1850  1165.5437  0.136153 -455.187897 -455.179161 -455.178217 -455.221771  31.631 -1666.019452 -1675.646068 -1685.128984 -1550.519518
109490  gdb_109491                CNC1C(=O)COC1=N       2.16903    1.686990    0.986000   1.8015   70.78 -0.2332 -0.0469  0.1863  1166.9882  0.135723 -455.158918 -455.150279 -455.149335 -455.192792  31.311 -1647.834869 -1657.522353 -1667.005269 -1532.334935
109491  gdb_109492                CNC1C(=O)COC1=O       2.19285    1.686150    0.991650   2.5296   65.85 -0.2400 -0.0537  0.1863  1146.2223  0.123564 -475.060607 -475.052111 -475.051167 -475.094317  30.393 -1598.414770 -1607.303435 -1616.193355 -1489.549489
109492  gdb_109493                COC1C(=N)NCC1=O       2.19090    1.700250    0.994180   3.6528   71.62 -0.2374 -0.0377  0.1996  1159.8094  0.135236 -455.154141 -455.145188 -455.144244 -455.188579  32.003 -1644.837258 -1654.327705 -1663.810621 -1529.691239
109493  gdb_109494                COC1C(=O)CCC1=O       2.18530    1.636910    0.998570   3.1923   69.64 -0.2344 -0.0497  0.1848  1169.5105  0.133593 -458.990584 -458.981573 -458.980629 -459.025630  31.730 -1703.078879 -1712.533557 -1722.016473 -1588.674575
109494  gdb_109495                COC1C(=O)CNC1=O       2.21237    1.700890    0.998770   2.8471   66.65 -0.2389 -0.0433  0.1957  1138.5304  0.123357 -475.059237 -475.050540 -475.049595 -475.093258  30.850 -1597.555083 -1606.317618 -1615.206911 -1488.884957
109495  gdb_109496                COC1C(=O)COC1=N       2.19525    1.714450    1.000040   2.0704   67.36 -0.2537 -0.0492  0.2045  1139.6716  0.122910 -475.030337 -475.021718 -475.020774 -475.064420  30.552 -1579.420073 -1588.231554 -1597.121474 -1470.788852
109496  gdb_109497                COC1C(=O)COC1=O       2.22593    1.710560    1.006570   2.0768   62.47 -0.2555 -0.0564  0.1991  1118.4071  0.110807 -494.931281 -494.922838 -494.921894 -494.965066  29.600 -1529.532480 -1537.565850 -1545.862774 -1427.451826
109497  gdb_109498                OCC1C(=N)OCC1=O       2.29956    1.605970    0.984380   3.1381   66.68 -0.2627 -0.0502  0.2125  1136.1820  0.124411 -475.052922 -475.044753 -475.043809 -475.086384  29.951 -1593.592363 -1602.686224 -1611.576144 -1484.571460
109498  gdb_109499              C1CC(=O)C(C1=O)CO       2.25219    1.559410    0.962450   3.4269   68.55 -0.2511 -0.0533  0.1978  1175.8878  0.134944 -459.009966 -459.001341 -459.000396 -459.044415  31.338 -1715.241258 -1724.938155 -1734.420443 -1600.462332
109499  gdb_109500                OCC1C(=O)CNC1=O       2.32511    1.589780    0.983040   4.1571   65.71 -0.2578 -0.0455  0.2123  1135.8744  0.124802 -475.080329 -475.072056 -475.071112 -475.113833  30.304 -1610.790503 -1619.819102 -1628.709022 -1501.795954
109500  gdb_109501                OCC1C(=O)COC1=O       2.31818    1.606850    0.986600   2.4414   61.64 -0.2695 -0.0579  0.2115  1118.4433  0.112115 -494.952166 -494.944070 -494.943126 -494.985618  29.198 -1542.638005 -1550.889121 -1559.186045 -1440.348391
109501  gdb_109502               CC1(C)C(CO)C1C#C       1.99671    1.352920    1.032190   1.8047   85.92 -0.2451  0.0411  0.2862  1283.2314  0.179591 -387.048488 -387.038058 -387.037113 -387.083381  39.037 -2012.080626 -2024.200334 -2036.054607 -1871.350437
109502  gdb_109503               CC1(C)C(CO)C1C#N       1.98351    1.363950    1.034680   3.9911   80.28 -0.2714  0.0239  0.2953  1261.5726  0.169178 -403.156529 -403.146363 -403.145419 -403.191570  37.037 -1931.273154 -1942.669345 -1953.931249 -1797.013211
109503  gdb_109504               CC1(O)C(CO)C1C#C       2.01029    1.366240    1.033770   2.5936   78.69 -0.2380  0.0387  0.2768  1235.0963  0.155922 -422.973665 -422.963571 -422.962627 -423.008242  37.836 -1828.795287 -1839.348106 -1850.017014 -1700.981744
109504  gdb_109505               CC1(O)C(CO)C1C#N       2.00071    1.378210    1.037820   3.4852   73.28 -0.2664  0.0213  0.2877  1212.3409  0.145428 -439.081415 -439.071573 -439.070628 -439.116190  35.848 -1747.805210 -1757.626981 -1767.702266 -1626.493288
109505  gdb_109506               CCC1C(C#C)C1(C)C       1.82684    1.376950    1.004960   0.8444   93.28 -0.2350  0.0513  0.2862  1359.1853  0.202494 -351.126621 -351.115734 -351.114789 -351.162042  40.671 -2197.443019 -2211.053689 -2224.093954 -2043.929217
109506  gdb_109507               CCC1C(C#C)C1(C)O       1.83183    1.393610    1.006230   0.8938   85.93 -0.2290  0.0496  0.2786  1311.7352  0.178808 -387.052225 -387.041664 -387.040720 -387.087321  39.503 -2014.425627 -2026.463132 -2038.318032 -1873.822823
109507  gdb_109508               CCC1C(C#N)C1(C)C       1.85768    1.379740    1.015080   4.2022   87.64 -0.2749  0.0336  0.3085  1329.4462  0.192327 -367.235713 -367.225198 -367.224254 -367.270997  38.491 -2117.295060 -2130.249983 -2142.697879 -1970.072663
109508  gdb_109509               CCC1C(C#N)C1(C)O       1.86164    1.397630    1.016450   3.1956   80.53 -0.2609  0.0314  0.2923  1281.9360  0.168663 -403.160958 -403.150794 -403.149850 -403.195909  37.279 -1934.052391 -1945.449837 -1956.711741 -1799.735973
109509  gdb_109510               CCN1C(C#C)C1(C)C       1.85417    1.448020    1.043790   0.9980   90.31 -0.2195  0.0360  0.2555  1306.7818  0.190317 -367.162448 -367.151688 -367.150744 -367.197739  39.977 -2071.320613 -2084.121796 -2096.569692 -1924.102609
109510  gdb_109511               CCN1C(C#N)C1(C)C       1.88720    1.451690    1.055180   3.2922   84.70 -0.2434  0.0161  0.2596  1276.7184  0.180147 -383.269687 -383.259311 -383.258367 -383.304746  37.829 -1990.009879 -2002.162846 -2014.017746 -1849.023667
109511  gdb_109512               CNC1C(C#N)C1(C)N       1.90383    1.446140    1.055570   3.6230   81.39 -0.2225  0.0331  0.2556  1249.6910  0.170118 -399.317288 -399.307025 -399.306081 -399.352254  37.501 -1871.275764 -1882.610459 -1893.872363 -1736.608567
109512  gdb_109513               CNC1C(C#N)C1(C)O       1.90532    1.448930    1.052900   2.5125   77.84 -0.2273  0.0291  0.2565  1230.6982  0.157140 -419.196659 -419.186509 -419.185565 -419.231586  36.871 -1807.850919 -1818.367970 -1829.036878 -1679.896814
109513  gdb_109514               COC1C(C#C)C1(C)C       1.92479    1.458830    1.071730   1.0363   86.94 -0.2259  0.0497  0.2755  1265.8269  0.178497 -387.040040 -387.029425 -387.028481 -387.075021  39.049 -2006.779430 -2018.783049 -2030.637949 -1866.104462
109514  gdb_109515               COC1C(C#C)C1(C)O       1.92467    1.477330    1.072950   0.7663   79.55 -0.2248  0.0477  0.2725  1219.6311  0.154788 -422.964735 -422.954413 -422.953469 -422.999488  37.907 -1823.191631 -1833.601378 -1844.270286 -1695.488530
109515  gdb_109516               COC1C(C#N)C1(C)C       1.94990    1.464490    1.081850   4.2209   81.38 -0.2563  0.0311  0.2874  1237.5599  0.168328 -403.148997 -403.138750 -403.137805 -403.183866  36.874 -1926.546756 -1937.892119 -1949.153396 -1792.178882
109516  gdb_109517               COC1C(C#N)C1(C)N       1.95217    1.480990    1.087190   3.9815   77.80 -0.2484  0.0308  0.2792  1209.2265  0.157515 -419.194244 -419.184177 -419.183233 -419.228925  36.391 -1806.335485 -1816.904619 -1827.573527 -1678.227012
109517  gdb_109518               COC1C(C#N)C1(C)O       1.94880    1.484160    1.083210   3.0164   74.25 -0.2552  0.0289  0.2841  1191.2903  0.144534 -439.073322 -439.063354 -439.062410 -439.107989  35.754 -1742.726780 -1752.469485 -1762.545397 -1621.347087
109518  gdb_109519                CCC1C(C#C)C1C#C       1.89445    1.390260    1.086230   0.8097   88.00 -0.2388  0.0295  0.2683  1247.0059  0.156104 -348.680166 -348.670260 -348.669316 -348.714931  36.871 -1917.973728 -1928.645774 -1939.314682 -1790.790204
109519  gdb_109520                CCC1C(C#C)C1C#N       1.93240    1.394430    1.098370   3.9579   82.66 -0.2619  0.0112  0.2731  1217.9269  0.145909 -364.787332 -364.777802 -364.776858 -364.821950  34.672 -1836.617187 -1846.635995 -1856.711907 -1715.718793
109520  gdb_109521                CCC1C(C#N)C1C#N       1.93132    1.409940    1.099870   6.0724   77.45 -0.3050 -0.0089  0.2960  1193.6726  0.135573 -380.891546 -380.882359 -380.881415 -380.926019  32.624 -1753.408238 -1762.753102 -1772.236018 -1638.796229
109521  gdb_109522                CCN1C(C#C)C1C#C       1.94654    1.452940    1.122960   0.8067   85.09 -0.2276  0.0149  0.2424  1197.2831  0.144051 -364.711963 -364.702218 -364.701274 -364.746511  36.021 -1789.322461 -1799.206355 -1809.282267 -1668.380141
109522  gdb_109523                CCN1C(C#C)C1C#N       1.95843    1.471560    1.133950   2.9075   79.73 -0.2514 -0.0046  0.2468  1167.7077  0.133802 -380.817482 -380.808106 -380.807162 -380.851843  33.887 -1706.932412 -1716.158676 -1725.641592 -1592.250122
109523  gdb_109524                CCN1C(C#N)C1C#N       1.99457    1.472450    1.141780   4.5374   74.61 -0.2780 -0.0252  0.2528  1142.4593  0.123344 -396.919782 -396.910719 -396.909775 -396.954032  31.926 -1622.522411 -1631.055906 -1639.945826 -1514.147842
109524  gdb_109525                CNC1C(C#C)C1C#N       1.92041    1.478900    1.152960   3.9321   79.76 -0.2280  0.0090  0.2370  1162.1169  0.134537 -380.822631 -380.813196 -380.812252 -380.857065  34.109 -1710.163455 -1719.352697 -1728.835613 -1595.526974
109525  gdb_109526                CNC1C(C#N)C1C#N       1.93612    1.487620    1.159300   5.6252   74.77 -0.2465 -0.0102  0.2363  1138.1000  0.124132 -396.927107 -396.918000 -396.917056 -396.961410  32.127 -1627.118914 -1635.624799 -1644.514719 -1518.777603
109526  gdb_109527                COC1C(C#C)C1C#C       1.91975    1.503750    1.158610   1.6067   81.75 -0.2334  0.0279  0.2614  1163.5831  0.132068 -384.589212 -384.579578 -384.578633 -384.623638  35.187 -1724.566042 -1733.631037 -1743.113325 -1610.284730
109527  gdb_109528                COC1C(C#C)C1C#N       1.95042    1.509710    1.169970   4.0885   76.49 -0.2601  0.0094  0.2695  1136.4435  0.121787 -400.696243 -400.686943 -400.685999 -400.730635  33.039 -1643.124786 -1651.510189 -1660.400109 -1535.199513
109528  gdb_109529                COC1C(C#N)C1C#N       1.94922    1.528530    1.174350   6.7142   71.33 -0.2850 -0.0107  0.2743  1111.7483  0.111423 -416.799981 -416.791016 -416.790072 -416.834241  31.025 -1559.617144 -1567.323582 -1575.620506 -1457.986414
109529  gdb_109530                OCC1C(C#C)C1C#C       1.98258    1.408030    1.128740   1.3302   80.65 -0.2471  0.0201  0.2672  1168.8744  0.133133 -384.601768 -384.592289 -384.591345 -384.636084  35.237 -1732.445045 -1741.607304 -1751.090220 -1618.094707
109530  gdb_109531                OCC1C(C#C)C1C#N       2.01244    1.411080    1.138280   3.5253   75.28 -0.2659  0.0026  0.2686  1143.6309  0.122767 -400.707898 -400.698720 -400.697776 -400.742225  33.184 -1650.438404 -1658.900363 -1667.790283 -1542.472343
109531  gdb_109532                OCC1C(C#N)C1C#N       2.01645    1.424190    1.139330   5.1848   70.15 -0.2920 -0.0172  0.2747  1119.9086  0.112382 -416.811302 -416.802467 -416.801522 -416.845466  31.160 -1566.721173 -1574.509187 -1582.805484 -1465.030202
109532  gdb_109533              CC1(C(C1(C)C)CO)C       1.87950    1.257080    1.082080   1.7760   89.43 -0.2490  0.0639  0.3129  1357.0139  0.225802 -389.484230 -389.472680 -389.471736 -389.520106  42.963 -2284.827412 -2299.798522 -2314.025406 -2117.972142
109533  gdb_109534              CC1(C)C(CO)C1(C)O       1.93555    1.263540    1.088980   1.2003   82.40 -0.2433  0.0619  0.3052  1306.4638  0.201923 -425.412484 -425.401180 -425.400236 -425.448050  41.928 -2103.472919 -2116.820663 -2129.861555 -1949.538059
109534  gdb_109535              CC1(O)C(CO)C1(C)O       2.01406    1.283830    1.102210   1.7606   75.67 -0.2340  0.0661  0.3001  1252.4959  0.177938 -461.332880 -461.321763 -461.320819 -461.368324  40.906 -1917.187460 -1928.874815 -1940.729715 -1776.290981
109535  gdb_109536              CCC1C(C1(C)C)(C)C       1.85591    1.249270    1.078890   0.0708   96.85 -0.2457  0.0767  0.3224  1414.7513  0.249013 -353.562972 -353.551114 -353.550170 -353.599159  44.306 -2470.571959 -2487.127529 -2502.540405 -2290.796906
109536  gdb_109537              CCC1C(C)(C)C1(C)O       1.90528    1.253380    1.084810   1.3821   89.72 -0.2372  0.0726  0.3099  1366.3612  0.225112 -389.491325 -389.479703 -389.478759 -389.527261  43.292 -2289.279589 -2304.205518 -2318.432402 -2122.461969
109537  gdb_109538              CCC1C(C)(O)C1(C)O       1.96208    1.284760    1.108050   2.0496   82.73 -0.2231  0.0624  0.2854  1310.2726  0.201597 -425.419697 -425.408432 -425.407488 -425.455292  42.001 -2107.999141 -2121.371358 -2134.412250 -1954.082479
109538  gdb_109539              CC1(C(C1(C)C)OC)C       1.90380    1.350130    1.143430   0.9699   90.13 -0.2285  0.0796  0.3080  1321.3844  0.224784 -389.479039 -389.467291 -389.466347 -389.515159  42.790 -2281.570013 -2296.416876 -2310.643760 -2114.867855
109539  gdb_109540              COC1C(C)(C)C1(C)O       1.95936    1.352700    1.151940   1.8337   83.12 -0.2221  0.0699  0.2919  1275.1879  0.201144 -425.405990 -425.394595 -425.393651 -425.441565  41.662 -2099.397875 -2112.688516 -2125.729408 -1945.468663
109540  gdb_109541              COC1C(C)(O)C1(C)O       2.03252    1.373640    1.162520   2.5346   75.99 -0.2249  0.0698  0.2948  1224.4197  0.177810 -461.332065 -461.321092 -461.320147 -461.367367  40.150 -1916.676040 -1928.453756 -1940.308029 -1775.690455
109541  gdb_109542               CC1C(CO)C(C)C1=O       2.05557    1.447590    0.980480   2.6419   78.91 -0.2324 -0.0121  0.2202  1268.9982  0.180160 -424.235288 -424.224997 -424.224053 -424.270588  37.160 -1992.623454 -2004.829759 -2016.684659 -1851.892638
109542  gdb_109543               CC1C(CO)C(O)C1=O       2.11036    1.511060    1.050850   2.1224   71.23 -0.2563 -0.0335  0.2228  1181.2747  0.157673 -460.163021 -460.153492 -460.152547 -460.197257  35.009 -1810.942028 -1821.848762 -1832.517043 -1682.658481
109543  gdb_109544               CC1C(CO)N(C)C1=O       2.14800    1.438440    0.936830   4.0920   77.30 -0.2351  0.0404  0.2756  1275.7900  0.169500 -440.307034 -440.296790 -440.295846 -440.342439  36.002 -1889.040543 -1900.387161 -1911.649065 -1754.752990
109544  gdb_109545               CCC1C(C)C(=O)C1C       2.00135    1.418990    0.957640   2.7120   85.95 -0.2319 -0.0113  0.2205  1340.6479  0.203774 -388.313415 -388.302967 -388.302022 -388.348722  38.389 -2177.982083 -2191.867602 -2204.907866 -2024.140721
109545  gdb_109546               CCC1C(C)C(=O)C1O       2.02424    1.487360    1.019840   2.2266   78.72 -0.2475 -0.0238  0.2237  1256.0092  0.180418 -424.238665 -424.228544 -424.227600 -424.273541  36.994 -1994.742552 -2007.055534 -2018.910434 -1853.745672
109546  gdb_109547               CCC1C(C)C(=O)N1C       2.11830    1.396540    0.913660   3.7019   84.25 -0.2358  0.0399  0.2757  1349.5743  0.192902 -404.385453 -404.374998 -404.374054 -404.421085  37.271 -2074.582405 -2087.574351 -2100.022247 -1927.322357
109547  gdb_109548               CCC1C(O)C(=O)C1O       2.05569    1.522720    1.064120   1.0459   71.50 -0.2581 -0.0365  0.2215  1184.9785  0.157060 -460.161921 -460.152165 -460.151221 -460.196425  35.531 -1810.251768 -1821.016058 -1831.684966 -1682.136393
109548  gdb_109549               CCC1C(O)C(=O)N1C       2.13999    1.430530    0.937570   2.7866   77.03 -0.2433  0.0249  0.2682  1287.9004  0.169098 -440.307508 -440.297120 -440.296176 -440.343344  36.164 -1889.337983 -1900.594239 -1911.856143 -1755.320886
109549  gdb_109550               CCN1C(C)C(=O)C1C       2.17668    1.314860    0.931210   2.5637   84.30 -0.2278 -0.0195  0.2083  1354.5153  0.191144 -404.356683 -404.346204 -404.345260 -404.392271  37.784 -2056.528971 -2069.505857 -2081.953753 -1909.241313
109550  gdb_109551               CN1C(CO)C(O)C1=N       2.18388    1.476790    0.976780   2.7140   74.75 -0.2200  0.0372  0.2571  1222.2742  0.157705 -456.323343 -456.313023 -456.312079 -456.359591  35.808 -1750.670416 -1761.080163 -1771.749071 -1623.289227
109551  gdb_109552               CN1C(CO)C(O)C1=O       2.16986    1.482710    0.968160   2.8008   69.97 -0.2443  0.0244  0.2687  1209.2900  0.145863 -476.229529 -476.219436 -476.218492 -476.264947  34.805 -1704.072226 -1713.735864 -1723.811776 -1582.907768
109552  gdb_109553               COC1C(C)C(=O)C1C       2.05922    1.519710    1.006970   3.4159   79.72 -0.2328 -0.0143  0.2184  1258.5009  0.179588 -424.230838 -424.220502 -424.219558 -424.266356  36.821 -1989.831039 -2002.009106 -2013.864006 -1849.237020
109553  gdb_109554               COC1C(C)C(=O)C1O       2.06845    1.579700    1.055810   3.1034   72.40 -0.2340 -0.0258  0.2082  1188.1420  0.156309 -460.153910 -460.143859 -460.142915 -460.189179  35.488 -1805.224794 -1815.803968 -1826.472876 -1677.589463
109554  gdb_109555               COC1C(O)C(=O)C1O       2.00128    1.696050    1.118640   2.7672   65.08 -0.2404 -0.0356  0.2048  1110.5675  0.133197 -496.075200 -496.065710 -496.064766 -496.109436  33.903 -1619.500328 -1628.653801 -1638.136717 -1504.331718
109555  gdb_109556               OCC1C(O)C(=O)C1O       2.16740    1.536700    1.095000   1.7234   64.06 -0.2620 -0.0476  0.2144  1111.5915  0.134333 -496.084905 -496.075754 -496.074810 -496.118716  33.556 -1625.590302 -1634.956502 -1644.439418 -1510.155002
109556  gdb_109557               CC1C(C)C(=O)C1CO       2.45595    1.286210    0.967590   3.5183   78.62 -0.2437 -0.0248  0.2189  1287.5895  0.180979 -424.237964 -424.228037 -424.227093 -424.272832  36.481 -1994.302668 -2006.737386 -2018.592287 -1853.300768
109557  gdb_109558               CC1C(CO)C(=O)N1C       2.32586    1.379930    0.947780   4.6222   76.99 -0.2497  0.0288  0.2785  1273.8121  0.170177 -440.309682 -440.299754 -440.298810 -440.344712  35.389 -1890.702187 -1902.247098 -1913.509002 -1756.179318
109558  gdb_109559               CC1C(O)C(=O)C1CO       2.59632    1.276560    0.996340   2.0417   71.37 -0.2561 -0.0359  0.2202  1220.6722  0.157512 -460.161170 -460.151472 -460.150527 -460.195749  35.234 -1809.780509 -1820.581194 -1831.249475 -1681.712197
109559  gdb_109560               CC1C(O)C(CO)C1=O       2.48783    1.305400    0.977760   2.4561   71.77 -0.2510 -0.0365  0.2145  1239.1576  0.157065 -460.161549 -460.151687 -460.150742 -460.196674  35.443 -1810.018335 -1820.716108 -1831.384389 -1682.292643
109560  gdb_109561               CC1N(C)C(CO)C1=O       1.77558    1.573090    1.181490   3.8815   76.73 -0.2429 -0.0265  0.2163  1192.2419  0.168646 -440.278480 -440.268634 -440.267689 -440.313387  35.641 -1871.122651 -1882.719018 -1893.980294 -1736.522598
109561  gdb_109562               CCC1C(C)C(C)C1=O       2.44530    1.234960    0.939540   2.6747   86.08 -0.2313 -0.0124  0.2190  1370.6966  0.203787 -388.315250 -388.304807 -388.303863 -388.350626  38.333 -2179.133562 -2193.022218 -2206.063110 -2025.335498
109562  gdb_109563               CCC1C(C)C(O)C1=O       2.59163    1.225300    0.970790   2.2302   78.70 -0.2456 -0.0239  0.2218  1300.8790  0.180361 -424.239132 -424.228951 -424.228007 -424.274208  37.007 -1995.035599 -2007.310930 -2019.165830 -1854.164221
109563  gdb_109564               CCC1C(C)N(C)C1=O       2.27701    1.338010    0.917990   3.6022   84.50 -0.2366  0.0396  0.2762  1356.5617  0.193026 -404.387076 -404.376653 -404.375709 -404.422622  37.199 -2075.600852 -2088.612878 -2101.060774 -1928.286839
109564  gdb_109565               CCC1C(O)C(C)C1=O       2.46699    1.256540    0.947510   1.3782   79.20 -0.2379 -0.0244  0.2135  1322.7905  0.179983 -424.239561 -424.229209 -424.228265 -424.275205  37.230 -1995.304800 -2007.472827 -2019.327727 -1854.789847
109565  gdb_109566               CCC1C(O)C(O)C1=O       2.68493    1.259670    0.994080   1.5904   71.87 -0.2518 -0.0327  0.2191  1240.6668  0.157217 -460.165971 -460.156353 -460.155408 -460.200525  35.137 -1812.793180 -1823.644065 -1834.312346 -1684.709180
109566  gdb_109567               CCC1N(C)C(C)C1=O       2.10060    1.312990    0.937880   2.4689   84.23 -0.2278 -0.0198  0.2080  1365.1390  0.191402 -404.354069 -404.343621 -404.342677 -404.389727  37.633 -2054.888662 -2067.885001 -2080.332897 -1907.644930
109567  gdb_109568               CCN1C(C)C(C)C1=O       2.14744    1.372060    0.963260   3.6360   84.32 -0.2356  0.0388  0.2744  1330.3850  0.192826 -404.388391 -404.377997 -404.377052 -404.424271  37.302 -2076.426026 -2089.456250 -2101.903519 -1929.321601
109568  gdb_109569               CCN1C(C)C(O)C1=O       2.20823    1.390260    0.990130   2.7790   77.06 -0.2423  0.0244  0.2666  1263.8053  0.169197 -440.310249 -440.299992 -440.299048 -440.346198  36.112 -1891.057985 -1902.396445 -1913.658349 -1757.111796
109569  gdb_109570               CNC1C(O)C(O)C1=O       1.96175    1.617290    1.189630   2.1738   68.84 -0.2329 -0.0439  0.1890  1115.7353  0.147111 -476.198191 -476.189170 -476.188226 -476.231881  33.474 -1684.407348 -1694.743677 -1704.819589 -1562.158555
109570  gdb_109571               COC1C(C)C(C)C1=O       2.51800    1.302820    0.990730   2.1734   79.61 -0.2226 -0.0205  0.2021  1284.6241  0.179805 -424.227797 -424.217525 -424.216581 -424.263093  36.742 -1987.922784 -2000.141012 -2011.995912 -1847.189458
109571  gdb_109572               COC1C(C)C(O)C1=O       2.65892    1.298640    1.024840   2.0206   72.32 -0.2355 -0.0323  0.2032  1214.7483  0.156296 -460.150500 -460.140486 -460.139542 -460.185498  35.437 -1803.084988 -1813.687380 -1824.356288 -1675.279603
109572  gdb_109573               COC1C(C)N(C)C1=O       2.33800    1.417850    0.964610   2.7924   78.06 -0.2284  0.0278  0.2562  1272.5340  0.168928 -440.299400 -440.289108 -440.288164 -440.334997  35.652 -1884.250140 -1895.566637 -1906.828541 -1750.083068
109573  gdb_109574               COC1C(O)C(C)C1=O       2.61086    1.337440    1.021970   2.3347   72.68 -0.2316 -0.0274  0.2042  1220.1617  0.156364 -460.154339 -460.144369 -460.143425 -460.189437  35.323 -1805.493995 -1816.123998 -1826.792906 -1677.751361
109574  gdb_109575               COC1C(O)C(O)C1=O       2.04630    1.619880    1.140340   1.0893   65.35 -0.2307 -0.0528  0.1779  1113.8464  0.132517 -496.067492 -496.057605 -496.056661 -496.102899  34.289 -1614.663488 -1623.567841 -1633.050757 -1500.229692
109575  gdb_109576               OCC1C(O)C(O)C1=O       2.71200    1.304340    1.023100   2.2982   64.55 -0.2595 -0.0436  0.2159  1160.8815  0.134231 -496.087785 -496.078593 -496.077649 -496.121865  33.505 -1627.397528 -1636.738000 -1646.220916 -1512.131028
109576  gdb_109577                CC1C(C)C(CO)C1C       2.40491    1.187230    0.974100   1.2284   88.10 -0.2588  0.0707  0.3295  1368.2770  0.228027 -389.481632 -389.470973 -389.470029 -389.516581  40.425 -2283.197144 -2298.727364 -2312.954248 -2115.760173
109577  gdb_109578                CC1C(C)C(CO)C1O       2.01677    1.437850    1.055990   2.8721   80.31 -0.2527  0.0497  0.3023  1260.6681  0.205180 -425.412915 -425.402817 -425.401873 -425.447285  38.574 -2103.743375 -2117.847895 -2130.888787 -1949.058014
109578  gdb_109579                CC1C(O)C(C)C1CO       1.94268    1.470650    1.064790   2.4619   81.23 -0.2503  0.0589  0.3093  1261.4525  0.204452 -425.411240 -425.400862 -425.399918 -425.445836  39.233 -2102.692298 -2116.621115 -2129.662007 -1948.148754
109579  gdb_109580                CC1C(O)C(CO)C1O       2.08390    1.451500    1.072990   3.4360   73.46 -0.2469  0.0407  0.2876  1205.0452  0.181541 -461.339684 -461.329703 -461.328759 -461.374168  37.482 -1921.457031 -1933.857236 -1945.712136 -1779.958144
109580  gdb_109581                CC1C(O)C(CO)N1C       2.12864    1.395960    0.986330   1.9300   78.91 -0.2271  0.0624  0.2896  1285.0780  0.192751 -441.454569 -441.444205 -441.443261 -441.490681  37.967 -1981.277464 -1994.325886 -2006.773782 -1834.062597
109581  gdb_109582                CC1C(O)C(O)C1CO       2.07821    1.497210    1.108590   4.2074   73.54 -0.2460  0.0421  0.2880  1186.7628  0.181892 -461.344295 -461.334529 -461.333585 -461.378422  36.979 -1924.350475 -1936.885595 -1948.740495 -1782.627567
109582  gdb_109583                CCC1C(C)C(C)C1C       2.38646    1.154650    0.957100   0.0990   95.23 -0.2687  0.0691  0.3378  1441.9877  0.251257 -353.560387 -353.549444 -353.548500 -353.595521  41.823 -2468.949848 -2486.079589 -2501.492465 -2288.514028
109583  gdb_109584                CCC1C(C)C(C)C1O       1.93811    1.413880    1.024450   1.4804   87.86 -0.2483  0.0560  0.3044  1337.7087  0.227948 -389.488441 -389.477816 -389.476872 -389.523318  40.497 -2287.469853 -2303.021408 -2317.248292 -2119.987701
109584  gdb_109585                CCC1C(C)C(O)C1C       2.41312    1.170850    0.968160   1.5026   87.67 -0.2485  0.0571  0.3056  1382.1771  0.227725 -389.488150 -389.477371 -389.476427 -389.523292  40.656 -2287.287248 -2302.742167 -2316.969051 -2119.971386
109585  gdb_109586                CCC1C(C)C(O)C1O       2.54051    1.211220    1.014450   1.2349   81.09 -0.2446  0.0486  0.2933  1306.6417  0.204522 -425.418842 -425.408418 -425.407474 -425.454002  38.921 -2107.462621 -2121.362573 -2134.403465 -1953.272992
109586  gdb_109587                CCC1C(O)C(C)C1O       1.97713    1.425610    1.037240   1.0428   80.51 -0.2534  0.0426  0.2960  1284.2278  0.204356 -425.415040 -425.404576 -425.403632 -425.449945  39.314 -2105.076832 -2118.951683 -2131.992575 -1950.727188
109587  gdb_109588                CCC1C(O)C(O)C1O       2.08913    1.484540    1.091280   3.3697   73.88 -0.2422  0.0397  0.2819  1203.1558  0.181955 -461.347378 -461.337832 -461.336888 -461.381587  36.568 -1926.285085 -1938.958257 -1950.813157 -1784.613633
109588  gdb_109589                COC1C(C)C(C)C1C       2.44227    1.236380    1.013750   0.9912   88.80 -0.2392  0.0669  0.3061  1349.0609  0.227159 -389.479305 -389.468429 -389.467485 -389.514690  40.257 -2281.736931 -2297.130981 -2311.357865 -2114.573553
109589  gdb_109590                COC1C(C)C(C)C1O       1.94269    1.562290    1.113280   1.2596   81.58 -0.2382  0.0622  0.3004  1238.5180  0.204208 -425.409095 -425.398736 -425.397792 -425.444016  38.580 -2101.346291 -2115.287031 -2128.327923 -1947.006687
109590  gdb_109591                COC1C(C)C(O)C1C       1.89098    1.608950    1.141930   2.4807   82.28 -0.2448  0.0661  0.3110  1228.1387  0.204028 -425.409325 -425.398946 -425.398002 -425.444134  38.593 -2101.490618 -2115.418808 -2128.459700 -1947.080733
109591  gdb_109592                COC1C(C)C(O)C1O       1.99472    1.632220    1.191100   1.7251   74.78 -0.2364  0.0608  0.2973  1155.8518  0.181468 -461.338598 -461.328929 -461.327984 -461.372503  36.505 -1920.775556 -1933.371544 -1945.225817 -1778.913341
109592  gdb_109593                COC1C(O)C(C)C1O       1.97626    1.601840    1.142920   1.7146   74.11 -0.2473  0.0487  0.2960  1176.3208  0.181043 -461.336475 -461.326503 -461.325559 -461.371086  37.057 -1919.443354 -1931.849207 -1943.704107 -1778.024161
109593  gdb_109594                COC1C(O)C(O)C1O       2.11519    1.638220    1.183260   2.1548   67.10 -0.2390  0.0439  0.2829  1106.9484  0.158480 -497.266769 -497.257690 -497.256746 -497.300521  34.367 -1739.368979 -1750.557465 -1761.226373 -1610.525694
109594  gdb_109595                OCC1C(O)C(O)C1O       2.17573    1.518740    1.132140   4.2808   66.37 -0.2503  0.0322  0.2824  1123.8121  0.159442 -497.272271 -497.263379 -497.262435 -497.305694  34.419 -1742.821534 -1754.127363 -1764.796271 -1613.771798
109595  gdb_109596               CC1(C#C)C(O)C1CO       2.91248    1.052540    1.001840   2.4590   79.13 -0.2329  0.0379  0.2708  1281.4282  0.156810 -422.969355 -422.959518 -422.958574 -423.003576  37.118 -1826.090723 -1836.804812 -1847.473720 -1698.053787
109596  gdb_109597               CC1(C#N)C(N)C1CO       2.70947    1.053160    0.986190   3.5765   77.55 -0.2452  0.0303  0.2755  1292.0036  0.158785 -419.197898 -419.187947 -419.187003 -419.232437  36.496 -1808.628403 -1819.270328 -1829.939236 -1680.430824
109597  gdb_109598               CC1(C#N)C(O)C1CO       2.91984    1.058580    1.008670   4.3093   73.52 -0.2645  0.0211  0.2856  1250.6569  0.146678 -439.077588 -439.068138 -439.067194 -439.111640  34.865 -1745.403733 -1755.471488 -1765.547400 -1623.638122
109598  gdb_109599               CC1C(CO)C1(C)C#C       1.87455    1.295760    0.991130   1.5922   86.09 -0.2391  0.0485  0.2876  1328.8870  0.179407 -387.042426 -387.031719 -387.030775 -387.077781  39.419 -2008.276666 -2020.222555 -2032.077455 -1867.836387
109599  gdb_109600               CC1C(CO)C1(C)C#N       1.87793    1.296270    0.994250   4.1159   80.45 -0.2760  0.0308  0.3068  1304.1018  0.169090 -403.151028 -403.140625 -403.139681 -403.186423  37.283 -1927.821227 -1939.068698 -1950.330602 -1793.783422
109600  gdb_109601               CC1C(CO)C1(N)C#N       1.92873    1.299910    0.988450   3.3875   77.33 -0.2720  0.0213  0.2933  1284.2056  0.158285 -419.197625 -419.187400 -419.186456 -419.232833  36.800 -1808.457093 -1818.927080 -1829.595988 -1680.679318
109601  gdb_109602               CC1C(CO)C1(O)C#C       2.00407    1.373980    1.034620   2.8193   79.27 -0.2412  0.0238  0.2650  1244.8950  0.156073 -422.969447 -422.959241 -422.958297 -423.004309  37.721 -1826.148454 -1836.630992 -1847.299900 -1698.513751
109602  gdb_109603               CC1C(CO)C1(O)C#N       1.98883    1.377790    1.034580   4.2086   73.66 -0.2705  0.0050  0.2755  1223.3428  0.145988 -439.075245 -439.065453 -439.064509 -439.109877  35.528 -1743.933480 -1753.786626 -1763.862538 -1622.531824
109603  gdb_109604               CCC1C(C)C1(C)C#C       2.32086    1.060260    0.950030   1.0527   93.89 -0.2316  0.0585  0.2901  1433.3126  0.202485 -351.121845 -351.110766 -351.109822 -351.157663  40.868 -2194.446036 -2207.936225 -2220.977117 -2041.181355
109604  gdb_109605               CCC1C(C)C1(C)C#N       2.32288    1.065110    0.955580   4.5598   88.07 -0.2707  0.0407  0.3114  1403.6715  0.192408 -367.231292 -367.220572 -367.219628 -367.267091  38.623 -2114.520842 -2127.347126 -2139.795022 -1967.621613
109605  gdb_109606               CCC1C(C)C1(N)C#N       1.87384    1.320840    0.998150   5.6161   83.98 -0.2542  0.0327  0.2870  1327.9581  0.181145 -383.272061 -383.261396 -383.260451 -383.307747  38.529 -1991.499585 -2003.471202 -2015.325475 -1850.906821
109606  gdb_109607               CCC1C(C)C1(O)C#C       1.93193    1.335410    0.999590   1.1042   86.81 -0.2332  0.0345  0.2677  1326.5822  0.178814 -387.047383 -387.036640 -387.035696 -387.082954  39.507 -2011.387228 -2023.310527 -2035.165427 -1871.082491
109607  gdb_109608               CCC1C(C)C1(O)C#N       1.92417    1.344540    1.004340   3.9174   81.13 -0.2693  0.0153  0.2846  1300.2494  0.168763 -403.154443 -403.144114 -403.143170 -403.189786  37.267 -1929.964170 -1941.258077 -1952.519981 -1795.893735
109608  gdb_109609               CCC1C(N)C1(N)C#N       2.47568    1.085380    0.967270   4.9492   81.38 -0.2288  0.0280  0.2567  1341.2496  0.170686 -399.318291 -399.307962 -399.307017 -399.353623  37.529 -1871.905155 -1883.198435 -1894.459711 -1737.467627
109609  gdb_109610               CCC1C(N)C1(O)C#N       1.97152    1.362310    1.018930   6.0084   77.34 -0.2480  0.0224  0.2703  1261.2762  0.158569 -419.200882 -419.191114 -419.190170 -419.235567  35.993 -1810.500889 -1821.257649 -1831.926557 -1682.394927
109610  gdb_109611               CCC1C(O)C1(C)C#C       2.49196    1.064250    0.967260   0.7644   86.85 -0.2278  0.0514  0.2792  1373.4790  0.179132 -387.047064 -387.036385 -387.035441 -387.082468  39.437 -2011.187053 -2023.150512 -2035.005412 -1870.777521
109611  gdb_109612               CCC1C(O)C1(C)C#N       2.48821    1.069200    0.972250   3.6795   81.24 -0.2603  0.0335  0.2938  1344.8120  0.169100 -403.155979 -403.145707 -403.144762 -403.191220  37.143 -1930.928024 -1942.257699 -1953.518976 -1796.793583
109612  gdb_109613               CCC1C(O)C1(N)C#N       2.59476    1.076190    0.975850   3.9238   77.99 -0.2333  0.0187  0.2519  1315.6841  0.157896 -419.195338 -419.185105 -419.184161 -419.231103  36.717 -1807.021980 -1817.486947 -1828.155855 -1679.593727
109613  gdb_109614               CCC1C(O)C1(O)C#C       2.68142    1.075480    0.969030   1.5002   80.03 -0.2325  0.0187  0.2512  1324.0042  0.155660 -422.970283 -422.960080 -422.959136 -423.005639  37.722 -1826.673051 -1837.157472 -1847.826380 -1699.348338
109614  gdb_109615               CCC1C(O)C1(O)C#N       2.68253    1.085340    0.977050   4.6963   74.29 -0.2568  0.0103  0.2671  1291.7127  0.145394 -439.075293 -439.065503 -439.064559 -439.109993  35.632 -1743.963600 -1753.818002 -1763.893914 -1622.604615
109615  gdb_109616               CCC1N(C)C1(C)C#C       2.52451    1.057780    0.969180   1.7848   90.62 -0.2199  0.0486  0.2686  1395.1454  0.190416 -367.151831 -367.140925 -367.139981 -367.187494  40.035 -2064.658350 -2077.367917 -2089.815813 -1917.673779
109616  gdb_109617               CCC1N(C)C1(C)C#N       2.52370    1.061910    0.974500   5.1840   84.84 -0.2416  0.0296  0.2712  1366.5382  0.180158 -383.260146 -383.249551 -383.248607 -383.295811  37.935 -1984.022816 -1996.038358 -2007.893258 -1843.416874
109617  gdb_109618               CCN1C(C)C1(C)C#C       1.87435    1.362680    1.025450   1.6861   90.42 -0.2196  0.0492  0.2689  1330.6987  0.190317 -367.155114 -367.144208 -367.143263 -367.190749  40.100 -2066.718462 -2079.428029 -2091.875298 -1919.716321
109618  gdb_109619               CCN1C(C)C1(C)C#N       1.86701    1.375570    1.032470   5.0608   84.71 -0.2412  0.0302  0.2714  1302.9199  0.180144 -383.263353 -383.252821 -383.251877 -383.298761  37.949 -1986.035237 -1998.090312 -2009.945212 -1845.268026
109619  gdb_109620               CN1C(CO)C1(C)C#C       2.68174    1.049090    0.979000   1.1062   83.40 -0.2260  0.0399  0.2659  1330.1679  0.167082 -403.071683 -403.061005 -403.060061 -403.107208  38.685 -1878.031526 -1889.106432 -1900.368336 -1744.075297
109620  gdb_109621               CN1C(CO)C1(C)C#N       2.67784    1.053870    0.984320   3.7948   77.72 -0.2469  0.0211  0.2680  1301.6377  0.156807 -419.179299 -419.168938 -419.167994 -419.214765  36.599 -1796.957363 -1807.342009 -1818.010917 -1669.341485
109621  gdb_109622               CNC1C(C)C1(N)C#N       2.00553    1.324910    1.023850   5.6834   81.37 -0.2317  0.0321  0.2638  1280.8370  0.170451 -399.313692 -399.303453 -399.302508 -399.348712  37.221 -1869.019241 -1880.368997 -1891.630273 -1734.385930
109622  gdb_109623               CNC1C(C)C1(O)C#N       2.60731    1.108230    0.993490   4.6212   78.12 -0.2230  0.0110  0.2340  1296.8009  0.157316 -419.188126 -419.177891 -419.176947 -419.223160  36.709 -1802.496385 -1812.960097 -1823.629005 -1674.609423
109623  gdb_109624               CNC1C(N)C1(C)C#N       2.02667    1.306960    1.037460   5.4839   81.37 -0.2343  0.0378  0.2721  1270.6441  0.170485 -399.312870 -399.302535 -399.301590 -399.347967  37.308 -1868.503429 -1879.792943 -1891.054220 -1733.918436
109624  gdb_109625               CNC1C(N)C1(N)C#N       2.14758    1.228580    0.999630   6.2739   78.66 -0.2259  0.0324  0.2583  1287.9635  0.159388 -415.355527 -415.345307 -415.344363 -415.390908  36.932 -1746.666909 -1757.139407 -1767.808315 -1618.637503
109625  gdb_109626               CNC1C(N)C1(O)C#N       2.68693    1.128240    1.000830   6.4844   74.52 -0.2263  0.0168  0.2431  1261.4888  0.146942 -435.234405 -435.224693 -435.223749 -435.268799  35.485 -1682.932702 -1692.835422 -1702.911334 -1561.021509
109626  gdb_109627               CNC1C(O)C1(C)C#N       2.07027    1.262780    1.014890   3.9463   78.38 -0.2277  0.0334  0.2610  1275.7625  0.157353 -419.192414 -419.182079 -419.181135 -419.227794  36.766 -1805.187143 -1815.588105 -1826.257013 -1677.517300
109627  gdb_109628               CNC1C(O)C1(N)C#N       2.13326    1.265680    1.014230   5.1957   74.96 -0.2302  0.0236  0.2538  1252.9243  0.146621 -435.234762 -435.224699 -435.223755 -435.269794  36.141 -1683.156723 -1692.839187 -1702.915099 -1561.645880
109628  gdb_109629               CNC1C(O)C1(O)C#N       2.80081    1.112510    1.009770   3.1450   71.16 -0.2225 -0.0080  0.2145  1239.5481  0.133884 -455.107878 -455.098028 -455.097083 -455.142602  35.216 -1615.806810 -1624.734380 -1634.216669 -1500.840258
109629  gdb_109630               COC1C(C)C1(C)C#C       2.03297    1.306930    1.038650   0.7244   86.93 -0.2239  0.0538  0.2777  1298.0643  0.178667 -387.037780 -387.027015 -387.026071 -387.073123  39.122 -2005.361259 -2017.270753 -2029.125653 -1864.913450
109630  gdb_109631               COC1C(C)C1(C)C#N       2.02785    1.316170    1.044320   3.8573   81.33 -0.2535  0.0356  0.2892  1270.6685  0.168594 -403.146807 -403.136415 -403.135471 -403.182022  36.881 -1925.172512 -1936.426886 -1947.688790 -1791.021755
109631  gdb_109632               COC1C(C)C1(N)C#N       2.06374    1.337330    1.046180   4.5584   77.82 -0.2423  0.0259  0.2682  1245.0442  0.157619 -419.188235 -419.178015 -419.177071 -419.223309  36.451 -1802.564783 -1813.037908 -1823.706816 -1674.702922
109632  gdb_109633               COC1C(C)C1(O)C#C       2.09078    1.349310    1.040130   2.2680   80.01 -0.2221  0.0330  0.2551  1252.4926  0.155077 -422.958920 -422.948565 -422.947621 -422.994092  37.559 -1819.542667 -1829.931706 -1840.600614 -1692.102491
109633  gdb_109634               COC1C(C)C1(O)C#N       2.08381    1.354810    1.042920   4.8320   74.57 -0.2525  0.0135  0.2660  1228.2782  0.144879 -439.065770 -439.055785 -439.054841 -439.100758  35.419 -1737.987832 -1747.719869 -1757.795781 -1616.809569
109634  gdb_109635               COC1C(N)C1(C)C#N       2.09416    1.310700    1.053040   4.2282   78.04 -0.2351  0.0357  0.2708  1241.1231  0.157294 -419.189575 -419.179104 -419.178160 -419.225065  36.755 -1803.405645 -1813.721266 -1824.390174 -1675.804828
109635  gdb_109636               COC1C(N)C1(N)C#N       2.12838    1.333630    1.056270   5.6123   74.44 -0.2344  0.0268  0.2612  1214.1658  0.146659 -435.232250 -435.222170 -435.221225 -435.267129  36.049 -1681.580420 -1691.252217 -1701.327501 -1559.973569
109636  gdb_109637               COC1C(N)C1(O)C#N       2.22714    1.366110    1.086130   5.1908   70.93 -0.2390  0.0153  0.2543  1169.4323  0.134507 -455.113001 -455.103515 -455.102571 -455.147165  34.341 -1619.021538 -1628.177522 -1637.660438 -1503.703582
109637  gdb_109638               COC1C(O)C1(C)C#C       2.17927    1.285860    1.058180   2.4109   79.41 -0.2234  0.0430  0.2664  1241.5782  0.155232 -422.960839 -422.950437 -422.949493 -422.995946  37.655 -1820.746856 -1831.106403 -1841.775311 -1693.265893
109638  gdb_109639               COC1C(O)C1(C)C#N       2.17168    1.295250    1.063160   4.5566   73.94 -0.2531  0.0242  0.2773  1214.7161  0.145100 -439.069020 -439.058981 -439.058037 -439.104033  35.434 -1740.027236 -1749.725388 -1759.801300 -1618.864661
109639  gdb_109640               COC1C(O)C1(N)C#N       2.19530    1.319760    1.065260   5.6182   70.29 -0.2506  0.0146  0.2652  1189.8357  0.134092 -455.110125 -455.100298 -455.099354 -455.144815  35.022 -1617.216822 -1626.158826 -1635.641742 -1502.228936
109640  gdb_109641               COC1C(O)C1(O)C#C       2.31043    1.338950    1.091880   1.6782   72.23 -0.2256  0.0220  0.2476  1171.8132  0.132113 -458.883452 -458.873785 -458.872841 -458.917578  35.667 -1635.852585 -1644.895617 -1654.378533 -1520.870973
109641  gdb_109642               COC1C(O)C1(O)C#N       2.11909    1.367940    1.048150   4.3432   67.42 -0.2661 -0.0020  0.2641  1181.6998  0.121504 -474.984806 -474.975335 -474.974391 -475.019259  33.734 -1550.848960 -1559.125804 -1568.015724 -1442.449918
109642  gdb_109643               NC1(C#N)C(O)C1CO       2.93732    1.070200    0.995250   2.8541   70.15 -0.2675  0.0083  0.2758  1233.6818  0.135894 -455.123230 -455.114024 -455.113080 -455.157168  34.104 -1625.440328 -1634.772014 -1644.254930 -1509.980554
109643  gdb_109644               NC1C(CO)C1(N)C#N       2.85449    1.059350    0.990200   3.3130   74.51 -0.2458  0.0183  0.2640  1260.2803  0.148732 -435.244067 -435.234645 -435.233701 -435.277964  35.215 -1688.995694 -1699.080391 -1709.156303 -1566.772629
109644  gdb_109645               NC1C(CO)C1(O)C#N       2.02758    1.380570    1.044300   4.0426   70.84 -0.2418 -0.0007  0.2411  1192.2127  0.135096 -455.117590 -455.107916 -455.106971 -455.152130  35.120 -1621.901177 -1630.939189 -1640.421478 -1506.819164
109645  gdb_109646               OCC1C(O)C1(O)C#C       3.04584    1.069130    0.996460   3.3470   72.19 -0.2433  0.0100  0.2533  1239.4842  0.133043 -458.891941 -458.882407 -458.881463 -458.926002  35.752 -1641.179508 -1650.305999 -1659.788915 -1526.157109
109646  gdb_109647               OCC1C(O)C1(O)C#N       2.94881    1.078400    0.995920   4.4859   66.68 -0.2618  0.0007  0.2625  1217.2064  0.122517 -474.995480 -474.986172 -474.985227 -475.029546  33.972 -1557.546991 -1565.926119 -1574.815412 -1448.905103
109647  gdb_109648               CC1(C=O)C(O)C1CO       3.09920    1.004870    0.955400   4.1105   73.78 -0.2482 -0.0202  0.2280  1300.1294  0.157076 -460.151550 -460.141803 -460.140859 -460.186135  35.676 -1803.743873 -1814.513810 -1825.182718 -1675.679326
109648  gdb_109649               CC1C(CO)C1(C)C=O       2.56934    1.009940    0.913090   3.2138   81.18 -0.2451 -0.0131  0.2320  1389.1252  0.179422 -424.225203 -424.214424 -424.213480 -424.261533  38.058 -1986.295026 -1998.195106 -2010.050006 -1846.210544
109649  gdb_109650               CC1C(CO)C1(O)C=O       1.99721    1.394930    1.035350   2.7519   74.45 -0.2561 -0.0358  0.2203  1228.9728  0.157157 -460.157622 -460.147938 -460.146994 -460.192135  35.572 -1807.554107 -1818.363577 -1829.032485 -1679.444380
109650  gdb_109651               CCC1C(C)C1(C)C=O       2.09009    1.118250    1.016460   2.8585   87.92 -0.2438 -0.0170  0.2268  1389.6258  0.202536 -388.305565 -388.294455 -388.293511 -388.342076  39.530 -2173.056137 -2186.526245 -2199.567137 -2019.970296
109651  gdb_109652               CCC1C(C)C1(O)C=O       1.84981    1.336160    1.054920   2.7076   80.85 -0.2432 -0.0223  0.2208  1300.9367  0.178993 -424.231825 -424.221172 -424.220227 -424.267613  38.202 -1990.450390 -2002.429537 -2014.283810 -1850.025799
109652  gdb_109653               CCC1C(O)C1(C)C=O       2.17236    1.146530    1.024530   2.6385   80.61 -0.2471 -0.0204  0.2268  1332.0289  0.179086 -424.229467 -424.218751 -424.217807 -424.265295  38.173 -1988.970724 -2000.910338 -2012.765238 -1848.571233
109653  gdb_109654               CCC1C(O)C1(O)C=O       2.36695    1.144990    1.025850   2.9386   74.37 -0.2432 -0.0223  0.2209  1281.8890  0.156002 -460.155086 -460.145072 -460.144128 -460.190090  36.384 -1805.962744 -1816.565136 -1827.234044 -1678.161124
109654  gdb_109655               CCC1N(C)C1(C)C=O       2.62539    1.020960    0.928580   3.4037   84.77 -0.2281 -0.0180  0.2101  1411.9513  0.190620 -404.336707 -404.325790 -404.324846 -404.373038  38.734 -2043.993851 -2056.695888 -2069.143784 -1897.172433
109655  gdb_109656               CCN1C(C)C1(C)C=O       1.92989    1.305780    0.989790   3.3207   84.57 -0.2282 -0.0181  0.2101  1342.0399  0.190550 -404.339971 -404.329099 -404.328155 -404.376141  38.776 -2046.042040 -2058.772315 -2071.220211 -1899.119593
109656  gdb_109657               CN1C(CO)C1(C)C=O       2.79606    1.010060    0.934760   2.1120   77.66 -0.2338 -0.0238  0.2100  1348.0261  0.167248 -440.256298 -440.245598 -440.244654 -440.292585  37.414 -1857.203247 -1868.263720 -1879.525624 -1723.469156
109657  gdb_109658               COC1C(C)C1(C)C=O       2.03260    1.288900    1.006830   2.6831   81.60 -0.2397 -0.0134  0.2264  1303.4263  0.179124 -424.220502 -424.209937 -424.208993 -424.255955  37.611 -1983.345106 -1995.379474 -2007.234374 -1842.710299
109658  gdb_109659               COC1C(C)C1(O)C=O       2.12889    1.358120    1.045950   1.9671   75.96 -0.2324 -0.0306  0.2017  1230.2990  0.155629 -460.146503 -460.136420 -460.135476 -460.181488  35.981 -1800.576835 -1811.135929 -1821.804837 -1672.763291
109659  gdb_109660               COC1C(O)C1(C)C=O       2.03758    1.321730    1.135280   3.4595   74.10 -0.2430 -0.0194  0.2236  1207.3712  0.155382 -460.144740 -460.134377 -460.133433 -460.180451  36.286 -1799.470536 -1809.853928 -1820.522836 -1672.112565
109660  gdb_109661               COC1C(O)C1(O)C=O       2.17072    1.365140    1.158590   2.6202   67.05 -0.2404 -0.0261  0.2143  1142.6483  0.132455 -496.069615 -496.060100 -496.059155 -496.103819  34.291 -1615.995690 -1625.133476 -1634.615764 -1500.807000
109661  gdb_109662               OCC1C(O)C1(O)C=O       2.59360    1.130600    1.047450   3.6579   66.62 -0.2490 -0.0306  0.2184  1208.6175  0.133001 -496.075738 -496.066170 -496.065226 -496.110154  34.789 -1619.837927 -1628.942455 -1638.425371 -1504.782270
109662  gdb_109663                CC1(CO)C(O)C1CO       3.06687    0.969790    0.926160   3.7606   75.36 -0.2443  0.0558  0.3001  1368.5839  0.180622 -461.331476 -461.321072 -461.320128 -461.366520  38.414 -1916.306437 -1928.441206 -1940.296106 -1775.158955
109663  gdb_109664                CC1C(CO)C1(C)CO       2.63167    0.953180    0.881260   1.6381   82.44 -0.2547  0.0696  0.3244  1460.6473  0.203289 -425.405154 -425.393943 -425.392998 -425.441284  40.613 -2098.873278 -2112.279380 -2125.319645 -1945.292333
109664  gdb_109665                CC1C(CO)C1(O)CO       2.83347    0.975300    0.887550   2.9514   75.46 -0.2405  0.0572  0.2977  1404.6406  0.179896 -461.335058 -461.324261 -461.323317 -461.370897  39.098 -1918.554174 -1930.442332 -1942.297232 -1777.905562
109665  gdb_109666                CCC1(C)C(C)C1CO       2.26480    1.012310    0.950390   1.7681   89.15 -0.2501  0.0655  0.3156  1469.3505  0.226602 -389.482433 -389.470978 -389.470033 -389.518873  41.966 -2283.699779 -2298.730502 -2312.956758 -2117.198423
109666  gdb_109667                CCC1(C)C(C)C1OC       1.91754    1.265550    1.066320   1.0475   90.13 -0.2326  0.0824  0.3150  1378.5351  0.225987 -389.477173 -389.465743 -389.464799 -389.513412  41.565 -2280.399081 -2295.445492 -2309.672376 -2113.771597
109667  gdb_109668                CCC1(C)C(CO)N1C       2.39872    1.024710    0.973160   1.7740   86.01 -0.2193  0.0617  0.2811  1426.8491  0.214785 -405.515397 -405.504181 -405.503237 -405.551368  41.134 -2155.780814 -2170.072332 -2183.706220 -1995.362531
109668  gdb_109669                CCC1(C)C(O)C1CO       2.08573    1.222510    1.117070   2.5990   81.93 -0.2263  0.0524  0.2787  1299.9242  0.203925 -425.406913 -425.396154 -425.395210 -425.442985  39.807 -2099.977066 -2113.666803 -2126.707695 -1946.359726
109669  gdb_109670                CCC1(C)C(O)C1OC       1.96945    1.222160    1.158420   2.3818   82.28 -0.2275  0.0752  0.3027  1308.7043  0.202818 -425.401137 -425.390198 -425.389254 -425.436689  40.029 -2096.352574 -2109.929359 -2122.970251 -1942.408929
109670  gdb_109671                CCC1(O)C(C)C1CO       2.38163    1.021740    0.960490   1.2755   82.11 -0.2429  0.0691  0.3120  1414.4819  0.202953 -425.408688 -425.397491 -425.396547 -425.444867  40.819 -2101.090895 -2114.505782 -2127.546674 -1947.540697
109671  gdb_109672                CCC1(O)C(C)C1OC       2.00289    1.240900    1.050980   1.2558   82.79 -0.2317  0.0775  0.3092  1346.0549  0.202271 -425.403360 -425.392211 -425.391267 -425.439419  40.435 -2097.747527 -2111.192535 -2124.233427 -1944.122028
109672  gdb_109673                CCC1(O)C(O)C1CO       2.55586    1.079870    1.004580   1.1718   74.94 -0.2376  0.0557  0.2933  1322.5732  0.180552 -461.336259 -461.325971 -461.325027 -461.371408  38.442 -1919.307813 -1931.515373 -1943.370273 -1778.226219
109673  gdb_109674                CCC1(O)C(O)C1OC       2.02328    1.227520    1.145220   1.1958   75.10 -0.2266  0.0704  0.2970  1270.7950  0.178879 -461.326229 -461.315443 -461.314499 -461.361915  39.002 -1913.013897 -1924.908958 -1936.763858 -1772.269276
109674  gdb_109675                CCC1C(C)C1(C)CC       2.52929    0.945530    0.875990   0.0584   96.79 -0.2492  0.0781  0.3274  1586.2790  0.249854 -353.561924 -353.550192 -353.549248 -353.598706  43.250 -2469.914330 -2486.548966 -2501.961842 -2290.512644
109675  gdb_109676                CCC1C(C)C1(C)CO       2.59000    0.953170    0.881490   1.2190   89.92 -0.2522  0.0758  0.3280  1521.4318  0.226456 -389.483937 -389.472426 -389.471482 -389.520397  41.969 -2284.643552 -2299.639135 -2313.866019 -2118.154747
109676  gdb_109677                CCC1C(C)C1(C)OC       2.53098    0.995440    0.919660   1.1001   89.95 -0.2358  0.0766  0.3124  1499.1125  0.225752 -389.478096 -389.466603 -389.465659 -389.514504  41.772 -2280.978272 -2295.985150 -2310.212034 -2114.456836
109677  gdb_109678                CCC1C(C)C1(O)CC       2.10904    1.151280    0.920770   1.3138   89.66 -0.2419  0.0630  0.3048  1473.2093  0.226401 -389.491383 -389.479988 -389.479044 -389.527817  41.952 -2289.315984 -2304.384358 -2318.611242 -2122.810864
109678  gdb_109679                CCC1C(C)C1(O)CO       2.75029    0.965600    0.878830   0.5625   82.38 -0.2452  0.0566  0.3017  1475.8749  0.202802 -425.412939 -425.401560 -425.400615 -425.449824  40.658 -2103.758435 -2117.059116 -2130.099381 -1950.651260
109679  gdb_109680                CCC1C(O)C1(C)CC       2.65928    0.950290    0.889780   1.2252   89.78 -0.2408  0.0632  0.3040  1532.7248  0.226367 -389.486465 -389.475039 -389.474095 -389.522905  41.941 -2286.229895 -2301.278816 -2315.505700 -2119.728540
109680  gdb_109681                CCC1C(O)C1(C)CO       2.76069    0.956340    0.898660   1.8921   82.79 -0.2409  0.0712  0.3121  1464.2170  0.203001 -425.409348 -425.398162 -425.397218 -425.445612  40.602 -2101.505051 -2114.926841 -2127.967733 -1948.008192
109681  gdb_109682                CCC1C(O)C1(C)OC       2.64730    1.001070    0.933780   1.0235   82.99 -0.2376  0.0598  0.2974  1446.9760  0.202131 -425.402122 -425.390903 -425.389959 -425.438320  40.505 -2096.970671 -2110.371753 -2123.412645 -1943.432396
109682  gdb_109683                CCC1C(O)C1(O)CC       2.91323    0.974910    0.901050   2.1820   82.46 -0.2300  0.0468  0.2768  1468.0606  0.202826 -425.416110 -425.405154 -425.404210 -425.451946  40.456 -2105.748267 -2119.314384 -2132.355276 -1951.982834
109683  gdb_109684                CCC1C(O)C1(O)CO       3.00325    0.979310    0.904760   3.4473   75.69 -0.2275  0.0519  0.2795  1406.4247  0.180264 -461.338198 -461.327790 -461.326845 -461.373598  38.434 -1920.524552 -1932.656811 -1944.511084 -1779.600464
109684  gdb_109685                CCC1N(C)C1(C)CO       2.74629    0.976050    0.929130   2.2448   86.04 -0.2206  0.0736  0.2943  1455.8068  0.215034 -405.520951 -405.509783 -405.508839 -405.557073  40.778 -2159.265999 -2173.587637 -2187.221525 -1998.942470
109685  gdb_109686                CCN1C(C)C1(C)CO       1.73214    1.479120    1.029230   2.1947   86.18 -0.2203  0.0765  0.2968  1335.3888  0.214848 -405.524827 -405.513674 -405.512730 -405.560937  40.869 -2161.698224 -2176.029275 -2189.663163 -2001.367164
109686  gdb_109687                CN1C(CO)C1(C)CO       2.83199    0.981980    0.935050   2.9504   79.20 -0.2229  0.0637  0.2865  1390.2895  0.191520 -441.440381 -441.429377 -441.428433 -441.476692  39.492 -1972.374366 -1985.021183 -1997.469079 -1825.284374
109687  gdb_109688                COC1(C)C(C)C1CO       1.79277    1.372950    1.200490   2.9718   82.19 -0.2428  0.0712  0.3140  1267.7306  0.203391 -425.402445 -425.391608 -425.390664 -425.437859  39.779 -2097.173356 -2110.814147 -2123.855039 -1943.143114
109688  gdb_109689                COC1(C)C(O)C1CO       2.38979    1.220340    1.108300   2.2433   75.33 -0.2311  0.0569  0.2880  1246.5210  0.180326 -461.326199 -461.315971 -461.315026 -461.360857  37.966 -1912.995072 -1925.240283 -1937.094555 -1771.605372
109689  gdb_109690                COC1C(C)C1(C)CO       2.26985    1.116220    0.947850   1.4362   82.95 -0.2344  0.0708  0.3052  1402.1243  0.202528 -425.399097 -425.387823 -425.386878 -425.435374  40.311 -2095.072456 -2108.439025 -2121.479290 -1941.583755
109690  gdb_109691                COC1C(C)C1(C)OC       2.28572    1.170750    0.988170   1.0410   83.35 -0.2308  0.0794  0.3102  1374.0524  0.201922 -425.392609 -425.381430 -425.380486 -425.428511  40.060 -2091.001178 -2104.427360 -2117.468252 -1937.277160
109691  gdb_109692                COC1C(C)C1(O)CO       2.42359    1.146280    0.965310   2.8988   75.60 -0.2385  0.0636  0.3021  1339.0821  0.179686 -461.329101 -461.318487 -461.317542 -461.364641  38.323 -1914.816103 -1926.819095 -1938.673368 -1773.979866
109692  gdb_109693                COC1C(O)C1(C)CO       2.38074    1.128260    0.966710   3.2334   75.13 -0.2340  0.0624  0.2964  1333.0626  0.179249 -461.321857 -461.310961 -461.310016 -461.357839  38.808 -1910.270428 -1922.096463 -1933.950735 -1769.711549
109693  gdb_109694                COC1C(O)C1(C)OC       2.36721    1.194330    1.011320   1.4691   75.60 -0.2232  0.0692  0.2924  1308.2992  0.178375 -461.315355 -461.304435 -461.303491 -461.351160  38.725 -1906.190364 -1918.001339 -1929.856239 -1765.520417
109694  gdb_109695                COC1C(O)C1(O)CO       2.49166    1.194010    1.015310   2.4530   67.84 -0.2346  0.0524  0.2871  1248.8097  0.156733 -497.251842 -497.241898 -497.240954 -497.286581  36.341 -1730.002152 -1740.647843 -1751.316751 -1601.778218
109695  gdb_109696                OCC1C(O)C1(O)CO       3.29873    1.005040    0.942630   3.1781   67.71 -0.2456  0.0454  0.2909  1301.5847  0.158276 -497.264865 -497.255430 -497.254486 -497.298909  35.748 -1738.174202 -1749.139294 -1759.808202 -1609.514149
109696  gdb_109697                CC1C(CO)C11CCC1       2.77831    1.046030    0.937390   1.8337   86.24 -0.2501  0.0665  0.3165  1390.2261  0.205017 -388.263045 -388.253034 -388.252090 -388.298223  37.198 -2146.374454 -2160.534195 -2173.575087 -1992.452144
109697  gdb_109698                CC1C(CO)C11CCO1       2.86349    1.077560    0.962220   0.8460   79.22 -0.2216  0.0673  0.2889  1326.8573  0.180997 -424.184628 -424.174772 -424.173827 -424.219848  35.676 -1960.833848 -1973.313120 -1985.167392 -1820.052831
109698  gdb_109699                CC1C(CO)C11COC1       1.92190    1.438240    1.032590   2.8689   78.83 -0.2372  0.0641  0.3014  1260.2696  0.181398 -424.179731 -424.169992 -424.169047 -424.214626  35.336 -1957.760937 -1970.313627 -1982.167899 -1816.775979
109699  gdb_109700                CCC1C(C)C11CCC1       2.71495    1.045920    0.935330   0.0539   93.79 -0.2475  0.0809  0.3283  1452.1763  0.228228 -352.341675 -352.331382 -352.330437 -352.377115  38.541 -2332.048720 -2347.809236 -2362.035492 -2165.175879
109700  gdb_109701                CCC1C(C)C11CCO1       2.69179    1.083490    0.949270   1.6323   86.45 -0.2166  0.0725  0.2891  1397.1130  0.204344 -388.263950 -388.253864 -388.252920 -388.299280  36.969 -2146.942350 -2161.055027 -2174.095919 -1993.115421
109701  gdb_109702                CCC1C(C)C11COC1       2.69264    1.057210    0.930910   2.0173   86.17 -0.2375  0.0696  0.3071  1407.6470  0.204589 -388.259294 -388.249276 -388.248332 -388.294501  36.675 -2144.020668 -2158.176016 -2171.216908 -1990.116556
109702  gdb_109703                CCC1C(O)C11CCC1       2.94440    1.045420    0.956520   1.3852   86.82 -0.2404  0.0663  0.3067  1393.7716  0.204854 -388.265654 -388.255724 -388.254779 -388.300674  37.159 -2148.011625 -2162.222194 -2175.262459 -1993.990169
109703  gdb_109704                CCC1C(O)C11CCO1       2.90560    1.080600    0.968620   1.7077   79.36 -0.2152  0.0593  0.2745  1340.6204  0.180895 -424.186176 -424.176435 -424.175491 -424.221165  35.631 -1961.805232 -1974.356667 -1986.211567 -1820.879261
109704  gdb_109705                CCC1C(O)C11COC1       2.94028    1.050120    0.949270   1.1189   79.25 -0.2401  0.0594  0.2995  1351.8209  0.181124 -424.182502 -424.172834 -424.171890 -424.217364  35.313 -1959.499764 -1972.097007 -1983.951907 -1818.494099
109705  gdb_109706                CCC1N(C)C11COC1       2.92309    1.064180    0.956270   2.1194   83.00 -0.2266  0.0698  0.2963  1363.6587  0.192695 -404.294089 -404.284274 -404.283329 -404.328915  35.888 -2017.250672 -2030.644224 -2043.091493 -1869.484853
109706  gdb_109707                CCN1C(C)C11COC1       1.97913    1.437590    1.039510   2.0530   83.03 -0.2266  0.0698  0.2964  1282.3128  0.192531 -404.297399 -404.287573 -404.286629 -404.332295  35.979 -2019.327727 -2032.714377 -2045.162273 -1871.605833
109707  gdb_109708                CN1C(CO)C11CCC1       2.89935    1.086020    0.979060   1.3564   83.38 -0.2193  0.0658  0.2851  1332.5488  0.193021 -404.298097 -404.288226 -404.287282 -404.333035  36.423 -2019.765728 -2033.124140 -2045.572036 -1872.070190
109708  gdb_109709                CN1C(CO)C11COC1       3.07621    1.061600    0.967880   1.4367   75.86 -0.2323  0.0608  0.2931  1295.9451  0.169320 -440.214127 -440.204550 -440.203606 -440.248812  34.571 -1830.740565 -1842.505731 -1853.767635 -1696.001205
109709  gdb_109710                COC1C(C)C11CCC1       1.99739    1.450210    1.067590   0.9959   86.90 -0.2295  0.0767  0.3062  1283.2164  0.204301 -388.255795 -388.245761 -388.244817 -388.290868  36.847 -2141.825014 -2155.970322 -2169.011214 -1987.836815
109710  gdb_109711                COC1C(C)C11CCO1       2.09960    1.421280    1.065250   1.3893   79.58 -0.2109  0.0673  0.2782  1249.6494  0.180428 -424.176350 -424.166537 -424.165593 -424.211333  35.287 -1955.639329 -1968.145583 -1980.000483 -1814.709592
109711  gdb_109712                COC1C(C)C11COC1       2.75444    1.137750    0.998110   2.8757   79.70 -0.2386  0.0709  0.3095  1305.5413  0.180796 -424.172938 -424.163247 -424.162302 -424.207689  34.932 -1953.498268 -1966.081078 -1977.935351 -1812.422950
109712  gdb_109713                COC1C(O)C11CCC1       2.28786    1.325210    1.071080   2.3647   79.45 -0.2287  0.0677  0.2965  1246.3918  0.181090 -424.177914 -424.168309 -424.167365 -424.212609  35.334 -1956.620753 -1969.257529 -1981.112429 -1815.510294
109713  gdb_109714                COC1C(O)C11CCO1       2.25512    1.390120    1.085070   2.5503   71.97 -0.2109  0.0507  0.2616  1195.0645  0.156941 -460.096783 -460.087292 -460.086348 -460.131498  33.962 -1769.377087 -1780.307666 -1790.976574 -1641.394117
109714  gdb_109715                COC1C(O)C11COC1       2.24796    1.362890    1.067790   2.8481   72.05 -0.2356  0.0579  0.2935  1201.5117  0.157272 -460.093611 -460.084219 -460.083275 -460.128180  33.585 -1767.386629 -1778.379331 -1789.048239 -1639.312042
109715  gdb_109716                OCC1C(O)C11CCC1       3.24723    1.064790    1.001110   2.2124   79.62 -0.2431  0.0582  0.3013  1295.1019  0.182342 -424.188775 -424.179581 -424.178637 -424.222701  35.078 -1963.436128 -1976.330810 -1988.185710 -1821.843115
109716  gdb_109717                OCC1C(O)C11CCO1       3.28260    1.089480    1.011390   3.0044   72.22 -0.2195  0.0554  0.2750  1244.8536  0.158289 -460.109081 -460.100066 -460.099121 -460.142986  33.587 -1777.094193 -1788.323466 -1798.991747 -1648.602940
109717  gdb_109718                OCC1C(O)C11COC1       3.29128    1.060360    0.990270   3.2616   72.00 -0.2403  0.0512  0.2915  1256.6484  0.158555 -460.104826 -460.095858 -460.094914 -460.138673  33.276 -1774.424142 -1785.682909 -1796.351817 -1645.896494
109718  gdb_109719                 CC#CC1C(C)C1CO       1.88058    1.187960    0.880560   1.8450   88.40 -0.2336  0.0470  0.2806  1446.7768  0.180477 -387.055372 -387.044565 -387.043621 -387.092502  38.027 -2016.400398 -2028.283536 -2040.138436 -1877.073947
109719  gdb_109720                 CC#CC1C(CO)N1C       1.93711    1.185360    0.880770   2.2480   85.04 -0.2198  0.0334  0.2533  1422.8469  0.168430 -403.084599 -403.073863 -403.072919 -403.121909  37.263 -1886.136432 -1897.174943 -1908.436847 -1753.300307
109720  gdb_109721                 CC#CC1C(O)C1CO       2.54853    0.954440    0.884710   3.0646   81.27 -0.2400  0.0374  0.2774  1440.3458  0.157162 -422.979992 -422.969710 -422.968766 -423.016370  36.323 -1832.765536 -1843.200383 -1853.869291 -1706.082137
109721  gdb_109722                 CCC1C(C#CC)N1C       1.90527    1.127230    0.847260   1.6954   92.49 -0.2123  0.0429  0.2552  1516.8975  0.191437 -367.164405 -367.153274 -367.152329 -367.202166  38.788 -2072.548648 -2085.117026 -2097.564294 -1926.880591
109722  gdb_109723                 CCC1C(C)C1C#CC       1.80992    1.140980    0.844030   0.2396   95.77 -0.2230  0.0564  0.2794  1543.2256  0.203375 -351.133174 -351.121870 -351.120926 -351.172561  39.633 -2201.555086 -2214.904085 -2227.944977 -2050.529985
109723  gdb_109724                 CCC1C(O)C1C#CC       2.47264    0.927450    0.839620   1.5746   89.00 -0.2345  0.0449  0.2794  1543.6240  0.179756 -387.057544 -387.046611 -387.045666 -387.094848  38.313 -2017.763347 -2029.567419 -2041.421691 -1878.546083
109724  gdb_109725                 CCN1C(C)C1C#CC       1.91695    1.147770    0.864470   1.6286   92.80 -0.2126  0.0432  0.2558  1496.7470  0.191412 -367.167585 -367.156514 -367.155570 -367.205151  38.822 -2074.544126 -2087.150155 -2099.598051 -1928.753706
109725  gdb_109726                 COC1C(C)C1C#CC       2.02488    1.146730    0.892880   0.8266   89.39 -0.2161  0.0549  0.2711  1449.3529  0.179475 -387.046355 -387.035392 -387.034448 -387.083908  37.917 -2010.742149 -2022.527395 -2034.382295 -1871.681134
109726  gdb_109727                 COC1C(O)C1C#CC       2.51544    0.999540    0.905850   0.5663   82.27 -0.2248  0.0447  0.2696  1429.6740  0.155756 -422.966812 -422.956188 -422.955244 -423.003553  36.619 -1824.494968 -1834.715207 -1845.384115 -1698.039354
109727  gdb_109728               CC(=O)C1C(O)C1CO       2.77582    1.104150    1.057960   4.1286   73.08 -0.2526 -0.0350  0.2176  1252.1518  0.157600 -460.163876 -460.154373 -460.153429 -460.198607  34.895 -1811.478548 -1822.401598 -1833.070506 -1683.505618
109728  gdb_109729       CC1C(C[NH3+])C1C([O-])=O       1.94376    1.583750    1.059570   6.2924   75.42 -0.2397  0.0290  0.2687  1200.3204  0.171593 -440.307734 -440.298426 -440.297481 -440.342051  34.614 -1889.479800 -1901.413766 -1912.675042 -1754.509516
109729  gdb_109730               CC1C(CO)C1C(C)=O       2.57489    1.059510    0.972330   1.7027   80.61 -0.2394 -0.0134  0.2260  1358.1790  0.179959 -424.232914 -424.222316 -424.221372 -424.269083  37.724 -1991.133748 -2003.147407 -2015.002308 -1850.948237
109730  gdb_109731               CC1C(CO)C1C(N)=O       1.93650    1.539530    1.029910   4.1046   75.65 -0.2316  0.0342  0.2658  1218.7322  0.170604 -440.303153 -440.293365 -440.292421 -440.337906  36.381 -1886.605181 -1898.237943 -1909.499847 -1751.908492
109731  gdb_109732               CC1C(CO)N1C(C)=O       1.97973    1.574930    1.030000   4.7110   76.96 -0.2476  0.0013  0.2489  1223.3824  0.169290 -440.293196 -440.283300 -440.282355 -440.328209  35.750 -1880.357074 -1891.922065 -1903.183341 -1745.823537
109732  gdb_109733               CC1C(CO)N1C(N)=O       2.04049    1.603910    1.064260   5.0056   72.84 -0.2454  0.0295  0.2748  1172.5193  0.159292 -456.359468 -456.350075 -456.349131 -456.393436  35.082 -1773.339179 -1784.330627 -1794.999535 -1644.527269
109733  gdb_109734               CCC1C(C)C1C(C)=O       2.46612    1.065840    0.968890   2.4353   87.89 -0.2366 -0.0092  0.2274  1417.6257  0.203449 -388.312986 -388.302253 -388.301309 -388.349007  38.953 -2177.712881 -2191.419560 -2204.460452 -2024.319561
109734  gdb_109735               CCC1C(C)C1C(N)=O       1.81265    1.419080    1.050680   3.1567   83.87 -0.2412  0.0289  0.2701  1304.9720  0.193142 -404.384104 -404.373466 -404.372522 -404.419988  38.656 -2073.735895 -2086.613007 -2099.060903 -1926.633980
109735  gdb_109736               CCC1C(C)N1C(C)=O       2.01020    1.446910    0.985730   3.4572   84.29 -0.2369  0.0180  0.2549  1314.0715  0.191803 -404.366077 -404.355473 -404.354529 -404.401855  38.044 -2062.423790 -2075.322238 -2087.770134 -1915.255359
109736  gdb_109737               CCC1C(C)N1C(N)=O       2.07948    1.471110    1.019800   3.2315   80.16 -0.2377  0.0438  0.2815  1260.7911  0.181860 -420.431777 -420.421695 -420.420751 -420.466590  37.303 -1955.046960 -1967.383787 -1979.238687 -1813.650357
109737  gdb_109738       CCC1C([NH3+])C1C([O-])=O       1.77186    1.568700    1.105130   6.3124   75.49 -0.2459  0.0262  0.2721  1212.5836  0.171712 -440.312396 -440.303105 -440.302161 -440.346715  34.686 -1892.405247 -1904.349880 -1915.611785 -1757.436218
109738  gdb_109739               CCC1C(N1C)C(C)=O       2.73742    0.913140    0.837520   3.1999   85.20 -0.2278 -0.0105  0.2172  1530.4523  0.190977 -404.346243 -404.335423 -404.334479 -404.383017  38.362 -2049.977777 -2062.740682 -2075.188578 -1903.434345
109739  gdb_109740               CCC1C(N1C)C(N)=O       2.82483    0.937830    0.835450   3.5769   80.97 -0.2292  0.0292  0.2584  1489.7672  0.181435 -420.420704 -420.410434 -420.409489 -420.456105  37.486 -1948.098553 -1960.317408 -1972.171681 -1807.070925
109740  gdb_109741               CCC1C(O)C1C(C)=O       2.62760    1.089920    1.012520   3.2566   80.90 -0.2396 -0.0241  0.2155  1339.9140  0.180411 -424.242222 -424.232204 -424.231260 -424.277437  36.781 -1996.974601 -2009.352216 -2021.207117 -1856.190447
109741  gdb_109742               CCC1C(O)C1C(N)=O       2.61725    1.113620    1.033860   4.5176   77.00 -0.2337  0.0146  0.2483  1291.2633  0.170142 -440.313905 -440.304027 -440.303083 -440.348874  36.401 -1893.352158 -1904.928444 -1916.190348 -1758.791010
109742  gdb_109743               CCN1C(C)C1C(C)=O       2.58470    1.092470    0.998330   1.6517   85.50 -0.2219 -0.0203  0.2015  1369.2174  0.191273 -404.345864 -404.335277 -404.334333 -404.381587  38.261 -2049.739951 -2062.649066 -2075.096962 -1902.537007
109743  gdb_109744               CCN1C(C)C1C(N)=O       2.56761    1.116110    1.018660   2.6177   81.56 -0.2185  0.0169  0.2354  1321.5003  0.180955 -420.416994 -420.406481 -420.405537 -420.452607  37.978 -1945.770495 -1957.836865 -1969.691765 -1804.875899
109744  gdb_109745       CN1C(C[NH3+])C1C([O-])=O       2.21691    1.372580    1.178310   7.0190   73.21 -0.2306  0.0185  0.2491  1153.7791  0.159661 -456.332321 -456.323136 -456.322192 -456.366356  33.804 -1756.304192 -1767.426162 -1778.095070 -1627.534325
109745  gdb_109746               CN1C(CO)C1C(C)=O       2.62981    1.082000    0.993220   2.0117   77.64 -0.2301 -0.0289  0.2012  1318.9614  0.168106 -440.262148 -440.251794 -440.250850 -440.297825  36.878 -1860.874174 -1872.151766 -1883.413670 -1726.757303
109746  gdb_109747               CN1C(CO)C1C(N)=O       2.66602    1.096430    1.006760   3.3549   73.74 -0.2265  0.0097  0.2362  1274.3918  0.157789 -456.333871 -456.323565 -456.322621 -456.369510  36.597 -1757.276831 -1767.695363 -1778.364271 -1629.513489
109747  gdb_109748       C[NH2+]C1C(C)C1C([O-])=O       1.98135    1.444680    1.091050   6.2773   76.24 -0.2457  0.0262  0.2720  1219.8362  0.171064 -440.306163 -440.296750 -440.295806 -440.340464  34.620 -1888.493983 -1900.362061 -1911.623965 -1753.513660
109748  gdb_109749       C[NH2+]C1C(N)C1C([O-])=O       2.06806    1.416090    1.099910   5.2992   72.92 -0.2366  0.0241  0.2608  1193.0143  0.160336 -456.350143 -456.340953 -456.340009 -456.384233  33.982 -1767.487658 -1778.606490 -1789.275398 -1638.752304
109749  gdb_109750       C[NH2+]C1C(O)C1C([O-])=O       2.09990    1.430060    1.113310   5.3004   69.21 -0.2488  0.0207  0.2694  1166.7656  0.147069 -476.229083 -476.219872 -476.218928 -476.263403  33.478 -1703.792357 -1714.009458 -1724.085370 -1581.938894
109750  gdb_109751               COC1C(C)C1C(C)=O       2.15621    1.334570    1.063720   3.1524   80.06 -0.2346 -0.0067  0.2279  1269.2333  0.179197 -424.221530 -424.210996 -424.210052 -424.257861  37.281 -1983.990185 -1996.044006 -2007.898906 -1843.906331
109751  gdb_109752               COC1C(C)C1C(N)=O       1.97725    1.417960    1.089410   3.7305   76.80 -0.2337  0.0324  0.2661  1226.4312  0.169794 -440.295761 -440.285735 -440.284791 -440.330865  36.405 -1881.966634 -1893.450049 -1904.711953 -1747.490201
109752  gdb_109753       COC1C([NH3+])C1C([O-])=O       1.95653    1.584190    1.195990   5.7471   69.07 -0.2457  0.0256  0.2713  1120.5307  0.147345 -476.225631 -476.216484 -476.215540 -476.259867  33.232 -1701.626195 -1711.883458 -1721.959370 -1579.720022
109753  gdb_109754               COC1C(O)C1C(C)=O       2.63069    1.197310    1.113130   3.0569   74.03 -0.2311 -0.0226  0.2085  1226.2215  0.156178 -460.151632 -460.141862 -460.140918 -460.186553  35.125 -1803.795328 -1814.550833 -1825.219741 -1675.941625
109754  gdb_109755               COC1C(O)C1C(N)=O       1.90991    1.658230    1.159670   2.0580   68.47 -0.2392  0.0255  0.2647  1123.9968  0.146570 -476.220441 -476.210978 -476.210034 -476.255173  34.567 -1698.369424 -1708.428393 -1718.504305 -1576.774495
109755  gdb_109756               NC(=O)C1C(O)C1CO       2.77235    1.129280    1.083770   5.5128   69.22 -0.2483  0.0045  0.2528  1202.1157  0.147596 -476.236062 -476.226837 -476.225893 -476.270262  34.328 -1708.171742 -1718.380058 -1728.455970 -1586.242978
109756  gdb_109757       [NH3+]C1C(CO)C1C([O-])=O       1.75299    1.670220    1.132110   6.4316   68.13 -0.2547  0.0160  0.2707  1143.0187  0.148507 -476.233154 -476.224199 -476.223255 -476.267275  33.190 -1706.346946 -1716.724689 -1726.800602 -1584.368609
109757  gdb_109758       [NH3+]CC1C(O)C1C([O-])=O       2.66621    1.188320    1.145340   6.4896   68.30 -0.2505  0.0169  0.2673  1162.5229  0.149240 -476.236249 -476.227809 -476.226865 -476.269490  32.114 -1708.289086 -1718.989997 -1729.065909 -1585.758541
109758  gdb_109759                CC(C)C1C(C)C1CO       2.27909    1.060880    0.844080   1.7630   88.94 -0.2549  0.0645  0.3194  1510.3951  0.227038 -389.481316 -389.470049 -389.469104 -389.517625  41.448 -2282.998851 -2298.147546 -2312.373803 -2116.415292
109759  gdb_109760                CC(C)C1C(CO)N1C       1.85281    1.376030    0.917980   2.2279   86.14 -0.2136  0.0630  0.2767  1395.3473  0.215088 -405.511858 -405.500787 -405.499843 -405.547730  40.589 -2153.560060 -2167.942566 -2181.576454 -1993.079653
109760  gdb_109761                CC(C)C1C(O)C1CO       2.49695    1.094120    0.917530   2.4340   81.98 -0.2476  0.0579  0.3055  1402.2565  0.204488 -425.408702 -425.398275 -425.397331 -425.444009  39.159 -2101.099680 -2114.997749 -2128.038641 -1947.002295
109761  gdb_109762                CC(C)N1C(C)C1CO       1.85812    1.407390    0.932930   2.6351   86.74 -0.2136  0.0667  0.2803  1380.7855  0.214959 -405.517959 -405.506978 -405.506034 -405.553499  40.686 -2157.388492 -2171.827474 -2185.461362 -1996.699753
109762  gdb_109763                CC(O)C1C(C)C1CO       1.72507    1.503570    0.942720   3.2224   82.04 -0.2423  0.0619  0.3042  1349.8023  0.204652 -425.413216 -425.402785 -425.401841 -425.448194  39.259 -2103.932255 -2117.827815 -2130.868707 -1949.628420
109763  gdb_109764                CC(O)C1C(CO)N1C       2.45710    1.067060    0.866960   1.2121   78.88 -0.2253  0.0639  0.2892  1419.1038  0.191395 -441.437984 -441.427033 -441.426089 -441.474224  39.487 -1970.870227 -1983.550301 -1995.998197 -1823.735682
109764  gdb_109765                CC(O)C1C(O)C1CO       2.52753    1.124200    0.942850   3.1637   74.91 -0.2477  0.0561  0.3038  1335.2357  0.181085 -461.334510 -461.324350 -461.323406 -461.369618  37.892 -1918.210299 -1930.498181 -1942.353081 -1777.102978
109765  gdb_109766                CCC1C(C(C)O)N1C       2.37628    1.089540    0.870390   0.4012   86.12 -0.2151  0.0706  0.2857  1473.9176  0.214624 -405.516591 -405.505339 -405.504395 -405.553210  40.854 -2156.530060 -2170.798987 -2184.432875 -1996.518402
109766  gdb_109767                CCC1C(C)C1C(C)C       2.24530    1.058260    0.841480   0.0998   96.48 -0.2565  0.0753  0.3317  1573.1059  0.250193 -353.559995 -353.548423 -353.547479 -353.596610  42.813 -2468.703865 -2485.438902 -2500.851778 -2289.197385
109767  gdb_109768                CCC1C(C)C1C(C)O       2.28776    1.054870    0.846500   1.4173   89.41 -0.2518  0.0739  0.3257  1523.0182  0.226668 -389.485604 -389.474217 -389.473273 -389.522305  41.643 -2285.689610 -2300.763004 -2314.989888 -2119.352034
109768  gdb_109769                CCC1C(O)C1C(C)C       2.36735    1.064890    0.860170   1.3615   89.55 -0.2440  0.0591  0.3032  1514.7558  0.226699 -389.484984 -389.473748 -389.472804 -389.521411  41.431 -2285.300554 -2300.468702 -2314.695586 -2118.791041
109769  gdb_109770                CCC1C(O)C1C(C)O       2.48877    1.048250    0.878150   2.5723   82.44 -0.2456  0.0615  0.3071  1460.3486  0.204184 -425.413929 -425.403404 -425.402460 -425.449724  39.308 -2104.379669 -2118.216243 -2131.257135 -1950.588509
109770  gdb_109771                CCN1C(C)C1C(C)O       1.88365    1.326520    0.905690   0.3707   86.43 -0.2146  0.0687  0.2833  1418.3823  0.214555 -405.518815 -405.507555 -405.506611 -405.555396  40.953 -2157.925640 -2172.189547 -2185.823435 -1997.890137
109771  gdb_109772                COC1C(C)C1C(C)C       2.25679    1.162580    0.911250   1.1341   89.94 -0.2341  0.0754  0.3095  1454.4515  0.226249 -389.475765 -389.464468 -389.463524 -389.512156  41.089 -2279.515549 -2294.645418 -2308.872302 -2112.983445
109772  gdb_109773                COC1C(C)C1C(C)O       2.30327    1.159600    0.923130   1.9806   82.80 -0.2373  0.0729  0.3102  1400.5870  0.202847 -425.401103 -425.390048 -425.389104 -425.437459  39.848 -2096.331239 -2109.835233 -2122.876125 -1942.892111
109773  gdb_109774                COC1C(O)C1C(C)C       1.94780    1.364670    0.963430   2.3953   82.47 -0.2332  0.0651  0.2983  1353.6797  0.203028 -425.398140 -425.387302 -425.386358 -425.434007  39.563 -2094.471930 -2108.112093 -2121.152985 -1940.725950
109774  gdb_109775                COC1C(O)C1C(C)O       2.44885    1.151990    0.923720   3.2679   75.66 -0.2306  0.0608  0.2914  1354.4863  0.179487 -461.321576 -461.311004 -461.310060 -461.357428  38.288 -1910.094098 -1922.123445 -1933.978345 -1769.453643
109775  gdb_109776                CC1C(CO)C1C1CC1       1.86399    1.324040    0.903110   1.3875   86.87 -0.2381  0.0762  0.3143  1402.8511  0.204811 -388.254821 -388.244566 -388.243622 -388.290836  37.724 -2141.213820 -2155.220449 -2168.261341 -1987.816735
109776  gdb_109777                CC1C(CO)C1C1CO1       1.90906    1.522000    1.024310   3.4783   78.98 -0.2447  0.0640  0.3087  1251.1590  0.182053 -424.183353 -424.173933 -424.172989 -424.218111  35.112 -1960.033774 -1972.786640 -1984.641540 -1818.962848
109777  gdb_109778                CC1C(CO)C1N1CC1       2.63420    1.072340    0.897220   2.3718   83.59 -0.2333  0.0712  0.3045  1395.9260  0.193241 -404.293287 -404.283340 -404.282396 -404.328541  36.581 -2016.747410 -2030.058131 -2042.506027 -1869.250165
109778  gdb_109779                CC1C(CO)N1C1CC1       1.90146    1.424850    0.949560   2.5756   83.97 -0.2171  0.0707  0.2878  1333.3820  0.192601 -404.290780 -404.280700 -404.279756 -404.326540  37.013 -2015.174245 -2028.401507 -2040.849403 -1867.994519
109779  gdb_109780                CCC1C(C)C1C1CC1       2.57445    0.989500    0.832350   0.0850   94.02 -0.2387  0.0831  0.3218  1551.8733  0.228255 -352.335477 -352.325006 -352.324062 -352.371581  39.014 -2328.159419 -2343.808238 -2358.035122 -2161.703244
109780  gdb_109781                CCC1C(C)C1C1CO1       2.54354    1.122540    1.036410   1.5520   85.90 -0.2558  0.0783  0.3341  1338.6838  0.204705 -388.257749 -388.247727 -388.246782 -388.292867  37.053 -2143.051167 -2157.204005 -2170.244269 -1989.091206
109781  gdb_109782                CCC1C(C)C1N1CC1       1.89791    1.389120    0.945270   0.9791   90.91 -0.2300  0.0832  0.3132  1387.5114  0.216419 -368.372185 -368.361937 -368.360993 -368.407712  37.942 -2202.589848 -2217.489422 -2231.123310 -2042.148974
109782  gdb_109783                CCC1C(C)N1C1CC1       1.89130    1.397340    0.939780   1.2841   90.82 -0.2146  0.0813  0.2959  1389.4772  0.216218 -368.372127 -368.361913 -368.360969 -368.407436  38.271 -2202.553452 -2217.474361 -2231.108250 -2041.975782
109783  gdb_109784                CCC1C(C2CC2)N1C       2.00492    1.264490    0.902240   1.3916   90.47 -0.2084  0.0795  0.2879  1431.4397  0.216503 -368.368502 -368.358215 -368.357271 -368.404299  38.103 -2200.278732 -2215.153833 -2228.787721 -2040.007286
109784  gdb_109785                CCC1C(C2CN2)N1C       2.80178    1.002020    0.855780   0.5470   87.39 -0.2138  0.0775  0.2913  1476.6347  0.205319 -384.408088 -384.397974 -384.397030 -384.443631  37.114 -2076.515132 -2090.609612 -2103.650504 -1922.461673
109785  gdb_109786                CCC1C(C2CO2)N1C       2.83708    0.998640    0.854830   1.6551   83.64 -0.2192  0.0750  0.2942  1458.6697  0.192449 -404.289378 -404.279340 -404.278396 -404.324951  36.410 -2014.294477 -2027.548095 -2039.995991 -1866.997407
109786  gdb_109787                CCC1C(O)C1C1CC1       2.64987    1.015540    0.855450   1.3207   86.90 -0.2375  0.0614  0.2989  1484.5973  0.204762 -388.259673 -388.249556 -388.248612 -388.295412  37.636 -2144.258494 -2158.351718 -2171.392611 -1990.688216
109787  gdb_109788                CCC1C(O)C1C1CO1       2.78774    1.128010    1.078900   2.7294   78.61 -0.2307  0.0749  0.3056  1270.4949  0.181832 -424.185699 -424.176336 -424.175392 -424.220298  34.992 -1961.505910 -1974.294544 -1986.149444 -1820.335211
109788  gdb_109789                CCC1C(O)C1N1CC1       2.75800    1.088720    0.927080   2.7053   83.77 -0.2256  0.0775  0.3031  1383.4074  0.193362 -404.296896 -404.287216 -404.286272 -404.331954  36.153 -2019.012090 -2032.490356 -2044.938252 -1871.391853
109789  gdb_109790                CCN1C(C)C1C1CN1       1.94700    1.346190    0.924970   0.5482   87.29 -0.2136  0.0779  0.2915  1379.7836  0.205202 -384.411332 -384.401206 -384.400262 -384.446954  37.194 -2078.550771 -2092.637721 -2105.678613 -1924.546885
109790  gdb_109791                CCN1C(C)C1C1CO1       1.96011    1.345410    0.925300   1.6047   83.48 -0.2189  0.0746  0.2935  1360.9300  0.192316 -404.292584 -404.282525 -404.281581 -404.328289  36.499 -2016.306271 -2029.546711 -2041.994607 -1869.092032
109791  gdb_109792                CN1C(CO)C1C1CC1       2.90975    0.990490    0.863360   1.4147   83.73 -0.2149  0.0726  0.2875  1438.6847  0.193193 -404.288704 -404.278686 -404.277742 -404.324138  36.759 -2013.871536 -2027.137704 -2039.585600 -1866.487242
109792  gdb_109793                CN1C(CO)C1C1CN1       2.91010    1.001680    0.867980   1.3438   80.32 -0.2194  0.0667  0.2862  1407.5046  0.182075 -420.328122 -420.318276 -420.317332 -420.363439  35.739 -1890.002515 -1902.487434 -1914.342334 -1748.922176
109793  gdb_109794                CN1C(CO)C1C1CO1       2.41872    1.256490    1.055130   2.6253   75.57 -0.2226  0.0704  0.2930  1229.7823  0.169343 -440.209700 -440.200005 -440.199060 -440.244788  34.903 -1827.962582 -1839.653703 -1850.914979 -1693.476109
109794  gdb_109795                COC1C(C)C1C1CC1       2.66755    1.059450    0.899530   1.0734   87.37 -0.2335  0.0799  0.3134  1437.5407  0.204309 -388.250337 -388.240158 -388.239214 -388.285960  37.291 -2138.400070 -2152.454389 -2165.495281 -1984.757001
109795  gdb_109796                COC1C(C)C1C1CO1       2.76651    1.056090    0.904410   2.3933   80.16 -0.2436  0.0757  0.3193  1388.1165  0.180450 -424.173362 -424.163436 -424.162492 -424.208939  35.520 -1953.764332 -1966.199678 -1978.054578 -1813.207336
109796  gdb_109797                COC1C(C)C1N1CC1       2.34723    1.299380    1.091620   1.6457   83.36 -0.2090  0.0723  0.2813  1258.1489  0.192623 -404.277726 -404.267692 -404.266748 -404.313414  36.294 -2006.982742 -2020.238870 -2032.686766 -1859.757836
109797  gdb_109798                COC1C(O)C1C1CC1       2.94758    1.077710    1.006510   1.3699   79.19 -0.2216  0.0705  0.2921  1318.2359  0.181154 -424.171212 -424.161524 -424.160580 -424.206297  35.723 -1952.415187 -1964.999880 -1976.854780 -1811.549457
109798  gdb_109799                COC1C(O)C1C1CN1       3.00684    1.100570    1.038020   2.7665   75.52 -0.2309  0.0622  0.2931  1272.5845  0.170318 -440.212133 -440.202740 -440.201796 -440.246956  34.424 -1829.489312 -1841.369940 -1852.631844 -1694.836548
109799  gdb_109800                COC1C(O)C1C1CO1       2.54079    1.222920    1.012340   2.8827   71.58 -0.2363  0.0592  0.2955  1243.0515  0.157187 -460.092834 -460.083416 -460.082472 -460.128029  33.835 -1766.899054 -1777.875442 -1788.544350 -1639.217288
109800  gdb_109801                COC1C(O)C1N1CC1       2.18079    1.428280    1.039650   2.8063   76.74 -0.2274  0.0685  0.2959  1227.6268  0.168966 -440.204992 -440.195383 -440.194439 -440.239915  34.846 -1825.008270 -1836.753356 -1848.015260 -1690.418257
109801  gdb_109802                OCC1C(O)C1C1CC1       2.88127    1.038750    0.917640   2.4756   79.41 -0.2379  0.0573  0.2952  1366.3622  0.182563 -424.183660 -424.174372 -424.173428 -424.218219  35.321 -1960.226419 -1973.062116 -1984.917016 -1819.030619
109802  gdb_109803                OCC1C(O)C1C1CN1       2.80926    1.150670    1.137520   2.1239   74.84 -0.2271  0.0532  0.2803  1202.5947  0.172047 -440.224737 -440.215827 -440.214883 -440.258408  33.978 -1837.398435 -1849.582150 -1860.844054 -1702.022781
109803  gdb_109804                OCC1C(O)C1C1CO1       3.03558    1.016160    0.906370   3.9642   72.07 -0.2530  0.0491  0.3021  1331.7765  0.158637 -460.105380 -460.096341 -460.095397 -460.139730  33.598 -1774.771782 -1785.985995 -1796.654903 -1646.559771
109804  gdb_109805                OCC1C(O)C1N1CC1       1.96907    1.489820    1.005310   3.2976   75.91 -0.2328  0.0633  0.2961  1237.5903  0.169987 -440.217454 -440.207965 -440.207021 -440.252540  34.917 -1832.828287 -1844.648674 -1855.910578 -1698.340558
109805  gdb_109806                 CC1C(CO)C1CC#C       2.36546    1.047180    0.835530   1.8144   84.83 -0.2523  0.0568  0.3091  1446.0005  0.180047 -387.035576 -387.025057 -387.024113 -387.071817  38.194 -2003.978229 -2016.042090 -2027.896990 -1864.093923
109806  gdb_109807                 CC1C(CO)C1CC#N       2.52973    0.985310    0.811820   2.4249   79.32 -0.2725  0.0299  0.3024  1445.7115  0.169873 -403.144417 -403.134258 -403.133314 -403.180416  36.135 -1923.672765 -1935.073349 -1946.335253 -1790.013976
109807  gdb_109808                 CC1C(CO)N1CC#C       2.19666    1.332120    0.959950   2.1383   81.37 -0.2296  0.0341  0.2637  1282.0746  0.168465 -403.070455 -403.060437 -403.059493 -403.105252  37.029 -1877.260944 -1888.750007 -1900.011911 -1742.847889
109808  gdb_109809                 CC1C(CO)N1CC#N       2.18495    1.374840    0.982370   4.8599   76.01 -0.2473  0.0134  0.2606  1239.4906  0.158041 -419.177080 -419.167411 -419.166467 -419.211759  35.059 -1795.564920 -1806.383803 -1817.052711 -1667.455193
109809  gdb_109810                 CCC1C(C)C1CC#C       3.28126    0.850130    0.776660   0.7897   91.96 -0.2535  0.0588  0.3123  1590.1532  0.203386 -351.115201 -351.104404 -351.103460 -351.151567  39.554 -2190.276866 -2203.944012 -2216.984904 -2037.356061
109810  gdb_109811                 CCC1C(C)C1CC#N       3.27368    0.854330    0.781300   4.1824   86.79 -0.2780  0.0396  0.3176  1554.6239  0.193221 -367.224534 -367.214123 -367.213179 -367.260762  37.407 -2110.280137 -2123.300321 -2135.748217 -1963.650109
109811  gdb_109812                 CCC1C(C)N1CC#C       3.41977    0.886040    0.806760   1.7123   88.88 -0.2193  0.0501  0.2693  1526.6916  0.191193 -367.147040 -367.136337 -367.135393 -367.183364  38.814 -2061.651954 -2074.488906 -2086.936802 -1915.082167
109812  gdb_109813                 CCC1C(C)N1CC#N       3.41432    0.885500    0.805140   4.8310   83.73 -0.2384  0.0298  0.2682  1500.2402  0.180988 -383.255172 -383.244852 -383.243907 -383.291401  36.692 -1980.901586 -1993.089693 -2004.943966 -1840.649559
109813  gdb_109814                 CCC1C(CC#C)N1C       2.67491    0.986910    0.823910   1.5082   88.66 -0.2165  0.0529  0.2694  1494.2713  0.191405 -367.146881 -367.136219 -367.135275 -367.183100  38.732 -2061.552180 -2074.414860 -2086.862756 -1914.916505
109814  gdb_109815                 CCC1C(CC#N)N1C       2.66552    0.995190    0.830620   4.5035   83.51 -0.2306  0.0328  0.2634  1458.7819  0.181190 -383.255160 -383.244881 -383.243936 -383.291247  36.613 -1980.894056 -1993.107891 -2004.962164 -1840.552923
109815  gdb_109816                 CCC1C(O)C1CC#C       3.49329    0.909680    0.851110   1.1402   84.85 -0.2524  0.0505  0.3029  1460.9446  0.180288 -387.041397 -387.031148 -387.030203 -387.077081  37.820 -2007.630959 -2019.864247 -2031.718520 -1867.397131
109816  gdb_109817                 CCC1C(O)C1CC#N       3.47779    0.916150    0.857760   3.3532   79.63 -0.2645  0.0348  0.2993  1427.2543  0.169961 -403.150288 -403.140350 -403.139406 -403.186043  35.802 -1927.356870 -1938.896133 -1950.158037 -1793.544969
109817  gdb_109818                 CCN1C(C)C1CC#C       2.05558    1.256190    0.896230   1.4480   88.81 -0.2168  0.0526  0.2694  1394.0365  0.191376 -367.150114 -367.139543 -367.138599 -367.185881  38.796 -2063.580917 -2076.500700 -2088.948596 -1916.661607
109818  gdb_109819                 CCN1C(C)C1CC#N       2.05109    1.278970    0.907930   4.3371   83.64 -0.2306  0.0327  0.2633  1357.2786  0.181103 -383.258421 -383.248208 -383.247264 -383.294202  36.690 -1982.940363 -1995.195613 -2007.050513 -1842.407212
109819  gdb_109820                 CN1C(CO)C1CC#C       3.55194    0.876260    0.814670   1.3732   81.56 -0.2230  0.0474  0.2705  1462.3513  0.168091 -403.066718 -403.056312 -403.055368 -403.102622  37.385 -1874.915943 -1886.161532 -1897.423436 -1741.197540
109820  gdb_109821                 CN1C(CO)C1CC#N       3.53502    0.879040    0.818270   4.2712   76.52 -0.2370  0.0274  0.2644  1430.3221  0.157871 -419.174432 -419.164420 -419.163476 -419.210152  35.269 -1793.903276 -1804.506924 -1815.175832 -1666.446786
109821  gdb_109822                 COC1C(C)C1CC#C       2.16155    1.230300    0.911030   0.6253   85.23 -0.2396  0.0581  0.2977  1364.5493  0.179506 -387.031303 -387.020825 -387.019881 -387.066935  37.857 -2001.296883 -2013.386472 -2025.241372 -1861.030424
109822  gdb_109823                 COC1C(C)C1CC#N       2.42706    1.070060    0.859640   5.0949   80.27 -0.2530  0.0442  0.2973  1409.5822  0.169245 -403.139659 -403.129515 -403.128571 -403.175682  35.712 -1920.687077 -1932.097073 -1943.358977 -1787.043348
109823  gdb_109824                 COC1C(O)C1CC#C       3.59645    0.879690    0.810760   2.6633   78.51 -0.2356  0.0564  0.2919  1469.3565  0.156189 -422.951843 -422.941807 -422.940863 -422.987720  36.171 -1815.101785 -1825.691000 -1836.359908 -1688.104004
109824  gdb_109825                 COC1C(O)C1CC#N       3.54036    0.879370    0.807280   6.0266   73.46 -0.2528  0.0393  0.2921  1443.8386  0.145950 -439.061017 -439.051343 -439.050399 -439.096928  34.038 -1735.005282 -1744.932474 -1755.008386 -1614.406209
109825  gdb_109826                 OCC1C(O)C1CC#C       3.67524    0.863610    0.817540   3.0598   77.81 -0.2546  0.0461  0.3007  1449.0298  0.157558 -422.962725 -422.953058 -422.952114 -422.997704  35.934 -1821.930338 -1832.751104 -1843.420012 -1694.369054
109826  gdb_109827                 OCC1C(O)C1CC#N       3.44952    0.950570    0.888060   2.0276   71.95 -0.2669  0.0279  0.2948  1333.2521  0.146954 -439.071627 -439.062073 -439.061129 -439.107402  34.168 -1741.663152 -1751.665646 -1761.741558 -1620.978739
109827  gdb_109828                 CC1C(CO)C1CC=O       2.36650    0.979020    0.823990   1.8898   79.33 -0.2499 -0.0246  0.2253  1466.4308  0.180051 -424.214073 -424.203541 -424.202597 -424.250887  37.028 -1979.310851 -1991.365926 -2003.220826 -1839.530083
109828  gdb_109829                 CC1C(CO)C1NC=O       2.08085    1.449920    1.014760   5.1747   76.27 -0.2444  0.0090  0.2534  1231.2033  0.171052 -440.295452 -440.285970 -440.285026 -440.329657  35.052 -1881.772734 -1893.597514 -1904.859418 -1746.732170
109829  gdb_109830                 CC1C(CO)C1OC=N       2.11882    1.340720    1.000560   2.6577   77.46 -0.2575  0.0075  0.2650  1268.4825  0.169525 -440.257396 -440.247350 -440.246405 -440.293062  35.717 -1857.892252 -1869.363116 -1880.624393 -1723.768478
109830  gdb_109831                 CC1C(CO)C1OC=O       2.05375    1.221480    0.915360   3.9043   72.98 -0.2648 -0.0062  0.2585  1327.2768  0.157170 -460.161115 -460.151179 -460.150235 -460.196958  34.833 -1809.745996 -1820.397334 -1831.066242 -1682.470856
109831  gdb_109832                 CC1C(CO)N1CC=O       2.15478    1.370160    0.971340   3.8806   76.73 -0.2362 -0.0428  0.1933  1263.1630  0.169052 -440.251162 -440.241376 -440.240432 -440.285948  35.441 -1853.980361 -1865.614377 -1876.876281 -1719.304379
109832  gdb_109833                 CCC1C(C)C1CC=O       2.98066    0.841400    0.787960   2.6727   86.84 -0.2429 -0.0172  0.2257  1587.8755  0.203187 -388.293714 -388.282849 -388.281905 -388.330969  38.390 -2165.619528 -2179.243376 -2192.284268 -2013.000554
109833  gdb_109834                 CCC1C(C)C1NC=O       2.54668    1.077120    0.886170   3.6064   83.72 -0.2432  0.0279  0.2711  1415.0516  0.193262 -404.367122 -404.356725 -404.355780 -404.402973  37.384 -2063.079537 -2076.107879 -2088.555147 -1915.956914
109834  gdb_109835                 CCC1C(C)C1OC=O       2.10060    1.136580    0.877700   3.7711   80.46 -0.2709  0.0032  0.2741  1422.4895  0.180166 -424.239601 -424.229240 -424.228296 -424.275866  36.424 -1995.329900 -2007.492280 -2019.347180 -1855.204631
109835  gdb_109836                 CCC1C(C)N1CC=O       3.09777    0.831370    0.764450   3.1327   83.78 -0.2289 -0.0202  0.2087  1595.4039  0.191029 -404.328386 -404.317683 -404.316738 -404.365424  37.678 -2038.772348 -2051.608673 -2064.055941 -1892.394579
109836  gdb_109837                 CCC1C(CC=O)N1C       2.48589    0.972370    0.830940   2.5735   83.48 -0.2218 -0.0234  0.1985  1495.8637  0.191226 -404.325350 -404.314627 -404.313683 -404.362477  37.570 -2036.867231 -2049.691005 -2062.138901 -1890.545310
109837  gdb_109838                 CCC1C(O)C1CC=O       3.41226    0.806080    0.744340   4.2298   80.44 -0.2377 -0.0124  0.2253  1596.8606  0.179799 -424.219025 -424.208542 -424.207598 -424.255868  36.984 -1982.418275 -1994.504099 -2006.358999 -1842.655706
109838  gdb_109839                 CCC1C(O)C1NC=O       2.66578    0.976700    0.839380   3.7146   78.18 -0.2319  0.0329  0.2648  1448.0356  0.169689 -440.291164 -440.281117 -440.280173 -440.327265  35.960 -1879.081976 -1890.552213 -1901.814117 -1745.231168
109839  gdb_109840                 CCC1C(O)C1OC=N       3.05531    0.906890    0.851360   3.0148   78.50 -0.2416  0.0110  0.2526  1471.6945  0.168694 -440.257730 -440.247486 -440.246542 -440.294300  36.085 -1858.101840 -1869.448457 -1880.710361 -1724.545334
109840  gdb_109841                 CCC1C(O)C1OC=O       2.36458    1.080300    0.897740   3.2301   72.92 -0.2576 -0.0071  0.2505  1367.8308  0.156604 -460.161419 -460.151431 -460.150486 -460.197290  35.049 -1809.936759 -1820.555466 -1831.223747 -1682.679189
109841  gdb_109842                 CCN1C(C)C1CC=O       2.01753    1.222830    0.893540   2.6387   83.78 -0.2221 -0.0250  0.1970  1397.8080  0.191245 -404.328395 -404.317802 -404.316858 -404.364989  37.587 -2038.777996 -2051.683346 -2064.131242 -1892.121613
109842  gdb_109843                 CN1C(CO)C1CC=O       3.16932    0.857780    0.821490   3.2021   76.52 -0.2284 -0.0266  0.2018  1470.9392  0.168043 -440.244861 -440.234503 -440.233559 -440.281321  36.171 -1850.026426 -1861.301508 -1872.563412 -1716.400895
109843  gdb_109844                 COC1C(C)C1CC=O       2.43381    1.010550    0.822620   4.0033   80.67 -0.2377 -0.0123  0.2255  1470.7217  0.179469 -424.209791 -424.199297 -424.198353 -424.246346  36.618 -1976.623857 -1988.702778 -2000.557678 -1836.680565
109844  gdb_109845                 COC1C(C)C1NC=O       2.28534    1.128190    0.888280   3.7292   78.59 -0.2298  0.0327  0.2625  1381.1596  0.169098 -440.281803 -440.271580 -440.270636 -440.318116  35.757 -1873.207864 -1884.567659 -1895.829563 -1739.490089
109845  gdb_109846                 COC1C(C)C1OC=N       2.26398    1.203070    0.968690   4.1333   78.39 -0.2429  0.0304  0.2733  1323.9777  0.168506 -440.247572 -440.237392 -440.236448 -440.283251  35.673 -1851.727603 -1863.114382 -1874.376286 -1717.611987
109846  gdb_109847                 COC1C(C)C1OC=O       2.23441    1.228720    0.982960   4.9052   73.47 -0.2549  0.0133  0.2682  1287.2792  0.156311 -460.151180 -460.141211 -460.140267 -460.186561  34.679 -1803.511694 -1814.142324 -1824.811232 -1675.946645
109847  gdb_109848                 COC1C(O)C1CC=O       3.44853    0.866040    0.806820   4.5763   73.40 -0.2382 -0.0136  0.2247  1468.5424  0.156148 -460.131569 -460.121548 -460.120604 -460.167705  35.022 -1791.205615 -1801.803615 -1812.472523 -1664.114335
109848  gdb_109849                 COC1C(O)C1NC=O       2.15134    1.447520    1.046940   1.7747   69.70 -0.2386  0.0241  0.2627  1178.6546  0.146391 -476.206880 -476.197425 -476.196481 -476.241503  33.802 -1689.859774 -1699.923764 -1709.999676 -1568.196447
109849  gdb_109850                 COC1C(O)C1OC=N       2.97179    1.185440    1.084980   1.5093   70.28 -0.2346  0.0056  0.2403  1194.2402  0.146052 -476.172645 -476.163420 -476.162476 -476.207172  33.132 -1668.377004 -1678.585320 -1688.661232 -1546.653435
109850  gdb_109851                 COC1C(O)C1OC=O       2.33242    1.277950    1.042660   3.8499   66.11 -0.2451  0.0010  0.2461  1199.0289  0.132912 -496.071801 -496.062308 -496.061364 -496.106555  33.226 -1617.367424 -1626.519016 -1636.001932 -1502.523865
109851  gdb_109852                 OCC1C(O)C1CC=O       2.02901    1.608170    1.342220   3.4968   71.65 -0.2450 -0.0273  0.2178  1067.5572  0.158756 -460.143272 -460.134385 -460.133441 -460.176780  33.419 -1798.549353 -1809.858948 -1820.527856 -1669.808979
109852  gdb_109853                 OCC1C(O)C1NC=O       2.97917    0.952030    0.853180   4.0885   70.72 -0.2383  0.0253  0.2635  1377.7640  0.146910 -476.212642 -476.203117 -476.202173 -476.248020  34.234 -1693.475481 -1703.495545 -1713.571457 -1572.285923
109853  gdb_109854                 OCC1C(O)C1OC=N       2.56771    1.075270    0.939980   3.3622   70.14 -0.2561  0.0040  0.2601  1304.4083  0.146262 -476.180788 -476.171252 -476.170308 -476.216123  34.012 -1673.486809 -1683.499970 -1693.575882 -1552.270268
109854  gdb_109855                 OCC1C(O)C1OC=O       2.59442    1.059840    0.927220   3.1352   65.46 -0.2651 -0.0152  0.2500  1290.6849  0.133815 -496.082744 -496.073279 -496.072335 -496.118032  33.214 -1624.234255 -1633.403417 -1642.886333 -1509.725786
109855  gdb_109856                CC12CC1C(O)C2CO       2.48774    1.394780    1.064790   2.2942   78.35 -0.2377  0.0605  0.2982  1204.2704  0.182198 -424.194437 -424.185231 -424.184287 -424.227849  35.706 -1966.989084 -1979.876236 -1991.731136 -1825.073531
109856  gdb_109857                CC12NC1C(O)C2CO       2.51663    1.424900    1.076220   4.0864   74.37 -0.2338  0.0645  0.2983  1173.5458  0.171444 -440.239472 -440.230655 -440.229711 -440.272591  34.289 -1846.644780 -1858.886853 -1870.148757 -1710.922741
109857  gdb_109858                CC12OC1C(O)C2CO       2.59124    1.417210    1.083890   2.6845   71.19 -0.2450  0.0578  0.3028  1156.7745  0.157736 -460.118947 -460.109919 -460.108975 -460.152288  34.311 -1783.285197 -1794.506313 -1805.175221 -1654.440029
109858  gdb_109859              CC1C(CO)C2(C)CN12       2.28174    1.411470    1.036850   2.5373   81.84 -0.2234  0.0692  0.2926  1249.3689  0.192991 -404.304812 -404.294964 -404.294020 -404.339107  37.023 -2023.979451 -2037.352296 -2049.800192 -1875.880425
109859  gdb_109860                CC1C2CC2(C)C1CO       2.22248    1.400660    1.024200   1.1751   85.64 -0.2420  0.0749  0.3170  1278.5765  0.204787 -388.264077 -388.254166 -388.253222 -388.298285  37.767 -2147.022044 -2161.244535 -2174.285427 -1992.491050
109860  gdb_109861                CC1C2CC2(O)C1CO       2.24790    1.415380    1.027730   0.5728   78.21 -0.2305  0.0721  0.3026  1226.9747  0.181299 -424.187594 -424.178083 -424.177139 -424.221437  36.445 -1962.695040 -1975.390802 -1987.245702 -1821.049943
109861  gdb_109862                CC1C2NC2(C)C1CO       2.23867    1.420870    1.027130   2.4944   82.03 -0.2208  0.0682  0.2890  1255.3580  0.193200 -404.306085 -404.296183 -404.295239 -404.340576  37.156 -2024.778270 -2038.117229 -2050.565125 -1876.802235
109862  gdb_109863                CC1C2OC2(C)C1CO       2.30639    1.437490    1.041580   1.0259   78.46 -0.2435  0.0736  0.3171  1226.6454  0.180408 -424.192770 -424.183012 -424.182068 -424.227003  36.366 -1965.943026 -1978.483794 -1990.338694 -1824.542658
109863  gdb_109864                CCC1C(C)C2CC12C       1.85258    1.602210    1.037280   0.2572   92.62 -0.2397  0.0823  0.3221  1317.5342  0.228061 -352.343021 -352.332840 -352.331896 -352.377593  39.082 -2332.893347 -2348.724144 -2362.951028 -2165.475828
109864  gdb_109865                CCC1C(C)C2CC12O       1.89120    1.615560    1.046990   1.1356   85.17 -0.2432  0.0681  0.3114  1266.5030  0.204386 -388.266119 -388.256174 -388.255230 -388.300572  37.972 -2148.303417 -2162.504573 -2175.545465 -1993.926163
109865  gdb_109866                CCC1C(C)C2OC12C       2.18121    1.439840    1.020300   1.7145   85.54 -0.2410  0.0844  0.3254  1294.9534  0.203708 -388.270986 -388.260964 -388.260019 -388.305496  37.714 -2151.357503 -2165.510341 -2178.550606 -1997.016017
109866  gdb_109867                CCC1C(O)C2CC12C       2.21796    1.409880    1.026730   1.3633   85.73 -0.2424  0.0606  0.3030  1287.0676  0.204513 -388.270503 -388.260556 -388.259611 -388.304968  37.829 -2151.054416 -2165.254317 -2178.294582 -1996.684692
109867  gdb_109868                CCC1C(O)C2CC12O       2.26837    1.411530    1.031610   1.4164   78.20 -0.2445  0.0573  0.3018  1236.8366  0.180998 -424.192682 -424.183049 -424.182105 -424.226753  36.658 -1965.887806 -1978.507012 -1990.361912 -1824.385781
109868  gdb_109869                CCC1C(O)C2NC12C       2.31945    1.430370    1.046810   2.8505   81.98 -0.2316  0.0705  0.3020  1248.2982  0.193806 -404.315745 -404.306254 -404.305310 -404.349672  36.447 -2030.840007 -2044.436872 -2056.884768 -1882.510057
109869  gdb_109870                CCC1C(O)C2OC12C       2.34866    1.441960    1.051540   2.1247   78.08 -0.2454  0.0749  0.3203  1227.7089  0.180812 -424.200083 -424.190600 -424.189655 -424.234074  35.917 -1970.532000 -1983.245332 -1995.099605 -1828.979775
109870  gdb_109871                CCC1N(C)C2CC12O       1.91625    1.684390    1.076110   2.0504   82.14 -0.1978  0.0646  0.2623  1224.4076  0.192330 -404.297078 -404.287219 -404.286275 -404.331460  37.244 -2019.126297 -2032.492238 -2044.940134 -1871.081863
109871  gdb_109872                CN1C2CC2(O)C1CO       2.36995    1.431240    1.056550   1.0492   75.31 -0.1995  0.0665  0.2660  1187.1203  0.169082 -440.217960 -440.208513 -440.207569 -440.251712  35.777 -1833.145807 -1844.992549 -1856.254453 -1697.820981
109872  gdb_109873                COC1C(C)C2CC12C       2.15670    1.513750    1.066730   1.0332   86.50 -0.2390  0.0816  0.3206  1259.4888  0.204188 -388.261427 -388.251429 -388.250485 -388.295903  37.425 -2145.359145 -2159.527043 -2172.567935 -1990.996323
109873  gdb_109874                COC1C(C)C2CC12O       2.19247    1.518920    1.070060   0.8508   78.91 -0.2406  0.0811  0.3217  1210.9518  0.180555 -424.184219 -424.174515 -424.173571 -424.218430  36.285 -1960.577197 -1973.151850 -1985.006750 -1819.163024
109874  gdb_109875                COC1C(C)C2NC12C       2.18079    1.540880    1.066480   2.1553   83.31 -0.2196  0.0752  0.2948  1238.0758  0.192604 -404.299462 -404.289573 -404.288628 -404.333898  36.675 -2020.622278 -2033.969395 -2046.416663 -1872.611730
109875  gdb_109876                COC1C(C)C2OC12C       2.20776    1.557620    1.072280   2.5945   79.31 -0.2383  0.0798  0.3181  1216.2032  0.179716 -424.185776 -424.175929 -424.174985 -424.220271  36.027 -1961.554228 -1974.039148 -1985.894048 -1820.318268
109876  gdb_109877                COC1C(C)N2CC12C       2.22178    1.520880    1.081170   1.7139   82.71 -0.2251  0.0763  0.3014  1230.3096  0.192457 -404.301770 -404.291862 -404.290918 -404.336231  36.654 -2022.070569 -2035.405763 -2047.853659 -1874.075709
109877  gdb_109878                COC1C(O)C2CC12C       2.32483    1.496820    1.095590   1.5167   78.94 -0.2411  0.0735  0.3146  1197.2270  0.181073 -424.190483 -424.180881 -424.179937 -424.224673  35.918 -1964.507913 -1977.146572 -1989.001472 -1823.080562
109878  gdb_109879                COC1C(O)C2CC12O       2.36412    1.506050    1.098700   1.7701   71.46 -0.2466  0.0727  0.3193  1148.3515  0.157416 -460.112525 -460.103236 -460.102292 -460.146458  34.726 -1779.255334 -1790.312670 -1800.981578 -1650.781651
109879  gdb_109880                COC1C(O)C2NC12C       2.36290    1.540870    1.103940   2.6272   75.67 -0.2268  0.0698  0.2966  1168.2600  0.169926 -440.230242 -440.221010 -440.220066 -440.263876  34.746 -1840.852872 -1852.834529 -1864.096433 -1705.454000
109880  gdb_109881                COC1C(O)C2OC12C       2.39601    1.554210    1.110400   2.4224   71.78 -0.2351  0.0771  0.3122  1147.5116  0.156867 -460.114290 -460.105038 -460.104093 -460.148049  34.245 -1780.362887 -1791.443441 -1802.111722 -1651.780018
109881  gdb_109882                OCC1C(O)C2CC12O       2.54426    1.398950    1.070840   3.0373   70.94 -0.2417  0.0574  0.2991  1152.5088  0.158444 -460.116542 -460.107592 -460.106648 -460.149721  34.622 -1781.776037 -1793.046099 -1803.715007 -1652.829213
109882  gdb_109883                CC1C(CO)C2CCC12       2.37047    1.391270    1.106950   1.7484   84.09 -0.2518  0.0631  0.3149  1218.0869  0.206442 -388.257121 -388.247906 -388.246962 -388.291048  35.676 -2142.657091 -2157.316329 -2170.357221 -1987.949767
109883  gdb_109884                CC1C(CO)C2COC12       2.58762    1.372280    1.124740   1.7048   77.58 -0.2395  0.0676  0.3071  1168.3989  0.182558 -424.182757 -424.173744 -424.172800 -424.216729  33.883 -1959.659779 -1972.668040 -1984.522940 -1818.095631
109884  gdb_109885                CC1C(CO)C2OCC12       2.17814    1.645300    1.190990   3.0036   76.87 -0.2480  0.0579  0.3058  1126.9206  0.183393 -424.184525 -424.175832 -424.174888 -424.217965  33.309 -1960.769215 -1973.978279 -1985.833179 -1818.871232
109885  gdb_109886                CCC1C(C)C2CCC12       2.60193    1.260630    1.059730   0.1145   91.59 -0.2567  0.0732  0.3300  1306.9823  0.229698 -352.335913 -352.326394 -352.325450 -352.370338  36.949 -2328.433013 -2344.679221 -2358.906105 -2160.923250
109886  gdb_109887                CCC1C(C)C2COC12       2.24319    1.489440    1.122900   1.7037   84.66 -0.2377  0.0684  0.3061  1224.0594  0.205914 -388.262316 -388.253012 -388.252068 -388.296826  35.170 -2145.917000 -2160.520390 -2173.561282 -1991.575514
109887  gdb_109888                CCC1C(C)C2OCC12       2.54435    1.335800    1.094870   1.6966   84.61 -0.2374  0.0696  0.3069  1241.6364  0.205944 -388.261138 -388.251872 -388.250928 -388.295375  35.199 -2145.177795 -2159.805029 -2172.845921 -1990.664998
109888  gdb_109889                CCC1C(O)C2CCC12       2.44380    1.387940    1.121290   1.4990   84.27 -0.2498  0.0558  0.3057  1221.8157  0.206278 -388.264669 -388.255477 -388.254532 -388.298547  35.680 -2147.393529 -2162.067199 -2175.107464 -1992.655457
109889  gdb_109890                CCC1C(O)C2COC12       2.68081    1.381900    1.150080   2.8239   77.86 -0.2369  0.0581  0.2949  1169.3104  0.182406 -424.188630 -424.179657 -424.178713 -424.222468  33.910 -1963.345139 -1976.378501 -1988.233401 -1821.696905
109890  gdb_109891                CCC1C(O)C2OCC12       2.70521    1.370220    1.150070   2.3744   77.31 -0.2450  0.0550  0.3000  1167.2509  0.183185 -424.191922 -424.183278 -424.182334 -424.225482  33.215 -1965.410899 -1978.650711 -1990.505611 -1823.588217
109891  gdb_109892                  CCC1C2OCC2N1C       2.37796    1.456220    1.065500   1.8937   82.82 -0.2124  0.0751  0.2875  1231.0772  0.193710 -404.300518 -404.291348 -404.290404 -404.334490  34.488 -2021.284928 -2035.083223 -2047.531119 -1872.983216
109892  gdb_109893                CCN1C(C)C2OCC12       2.79507    1.304510    1.031490   1.9695   83.06 -0.2115  0.0736  0.2851  1253.5233  0.193575 -404.303070 -404.293916 -404.292972 -404.336997  34.573 -2022.886331 -2036.694666 -2049.142562 -1874.556381
109893  gdb_109894                CN1C(CO)C2OCC12       2.38807    1.514120    1.119590   2.7895   75.23 -0.2239  0.0627  0.2866  1147.7109  0.171058 -440.222395 -440.213718 -440.212774 -440.255910  32.701 -1835.928809 -1848.258734 -1859.520638 -1700.455264
109894  gdb_109895                COC1C(C)C2CCC12       2.59743    1.382350    1.145000   1.0319   85.20 -0.2396  0.0703  0.3099  1209.2605  0.205919 -388.255457 -388.246169 -388.245225 -388.289735  35.213 -2141.612916 -2156.226346 -2169.267238 -1987.125848
109895  gdb_109896                COC1C(C)C2COC12       2.14527    1.749730    1.235380   1.4644   78.29 -0.2286  0.0614  0.2900  1115.3363  0.182223 -424.177100 -424.168159 -424.167215 -424.210842  33.383 -1956.109960 -1969.163403 -1981.018303 -1814.401485
109896  gdb_109897                COC1C(C)C2OCC12       2.59826    1.443970    1.177760   2.3127   78.18 -0.2362  0.0644  0.3007  1150.4566  0.181972 -424.179544 -424.170434 -424.169489 -424.213738  33.562 -1957.643592 -1970.590986 -1982.445258 -1816.218751
109897  gdb_109898                COC1C(O)C2CCC12       2.70664    1.424770    1.195600   1.5707   77.92 -0.2450  0.0605  0.3055  1140.4037  0.182994 -424.184779 -424.176000 -424.175055 -424.218641  33.490 -1960.928602 -1974.083701 -1985.937973 -1819.295428
109898  gdb_109899                COC1C(O)C2COC12       2.96097    1.411220    1.216350   2.1883   71.13 -0.2443  0.0531  0.2974  1094.1074  0.159006 -460.103802 -460.095300 -460.094356 -460.137230  31.765 -1773.781573 -1785.332758 -1796.001667 -1644.990998
109899  gdb_109900                COC1C(O)C2OCC12       2.66372    1.526630    1.255360   2.1079   70.90 -0.2323  0.0520  0.2843  1069.4931  0.159479 -460.108524 -460.100203 -460.099259 -460.141515  31.516 -1776.744670 -1788.409435 -1799.078343 -1647.679874
109900  gdb_109901                OCC1C(O)C2CCC12       2.62572    1.416590    1.179610   2.1492   77.27 -0.2391  0.0587  0.2978  1135.1607  0.183883 -424.188863 -424.180375 -424.179431 -424.221823  33.540 -1963.491349 -1976.829053 -1988.683953 -1821.292162
109901  gdb_109902                OCC1C(O)C2CCN12       2.50514    1.456380    1.154220   1.9676   73.79 -0.2141  0.0504  0.2644  1128.1185  0.171354 -440.219480 -440.210609 -440.209664 -440.253519  33.389 -1834.099620 -1846.307808 -1857.569085 -1698.954890
109902  gdb_109903                OCC1C(O)C2COC12       2.73651    1.447460    1.217590   2.8599   70.14 -0.2413  0.0513  0.2926  1077.7126  0.160202 -460.113928 -460.105751 -460.104807 -460.146767  31.601 -1780.135729 -1791.890855 -1802.559763 -1650.975551
109903  gdb_109904                OCC1C(O)C2OCC12       2.75393    1.431760    1.205630   2.8711   69.79 -0.2514  0.0438  0.2952  1081.2870  0.160629 -460.115159 -460.107121 -460.106176 -460.147960  31.216 -1780.908193 -1792.750542 -1803.418823 -1651.724170
109904  gdb_109905                CC1C=CC(=O)C1CO       2.28486    1.570480    1.009590   4.5165   77.63 -0.2476 -0.0558  0.1918  1181.1976  0.159893 -423.062495 -423.053885 -423.052941 -423.096056  32.608 -1884.536911 -1896.020954 -1906.689862 -1756.085819
109905  gdb_109906                CCC1C(C)C=CC1=O       2.19676    1.528220    0.993220   3.4352   84.84 -0.2324 -0.0428  0.1897  1251.9712  0.182524 -387.135873 -387.126650 -387.125706 -387.170073  34.716 -2066.915500 -2079.792612 -2091.647512 -1925.750447
109906  gdb_109907                CCC1C(O)C=CC1=O       2.11431    1.643400    1.005330   3.9502   77.98 -0.2366 -0.0488  0.1878  1192.6321  0.158715 -423.058326 -423.049201 -423.048257 -423.092627  33.668 -1881.920826 -1893.081701 -1903.750609 -1753.934091
109907  gdb_109908                CCN1C(C)C=CC1=O       2.07230    1.742490    1.051410   4.0889   81.81 -0.2342 -0.0255  0.2087  1185.8970  0.171061 -403.205893 -403.196707 -403.195762 -403.240144  33.958 -1962.249508 -1974.260658 -1985.521935 -1827.493833
109908  gdb_109909                COC1C(C)C=CC1=O       2.19862    1.676960    1.050620   2.9110   78.65 -0.2220 -0.0493  0.1727  1168.0220  0.158444 -423.049153 -423.040054 -423.039110 -423.083359  33.189 -1876.164686 -1887.341877 -1898.010785 -1748.118337
109909  gdb_109910                COC1C(O)C=CC1=O       2.10776    1.811650    1.072440   0.6722   71.07 -0.2366 -0.0582  0.1784  1106.8595  0.135329 -458.974165 -458.965512 -458.964568 -459.007796  31.632 -1692.775809 -1702.455135 -1711.938051 -1577.483580
109910  gdb_109911                OCC1C(O)C=CC1=O       2.28668    1.631050    1.021840   5.3252   70.78 -0.2513 -0.0628  0.1884  1126.9640  0.135992 -458.984006 -458.975447 -458.974502 -459.017812  31.670 -1698.951125 -1708.689437 -1718.171725 -1583.768710
109911  gdb_109912                 CC1C=CC(C)C1CO       2.13417    1.429800    1.073880   1.3469   86.44 -0.2347  0.0291  0.2638  1249.0899  0.205838 -388.300536 -388.290804 -388.289860 -388.334593  37.339 -2169.900394 -2184.235210 -2197.276102 -2015.274646
109912  gdb_109913                 CC1C=CC(O)C1CO       2.20679    1.495120    1.064880   2.9746   79.02 -0.2512  0.0036  0.2547  1197.6966  0.183346 -424.231015 -424.221884 -424.220940 -424.264786  35.284 -1989.942108 -2002.876324 -2014.731224 -1848.251831
109913  gdb_109914                 CCC1C(C)C=CC1C       2.09071    1.386050    1.064930   0.1241   93.41 -0.2354  0.0284  0.2638  1314.3333  0.229217 -352.378110 -352.368127 -352.367182 -352.412284  38.665 -2354.912010 -2370.867054 -2385.093311 -2187.244743
109914  gdb_109915                 CCC1C(C)C=CC1O       2.16284    1.430450    1.075650   1.6876   86.36 -0.2505  0.0116  0.2621  1258.2326  0.205688 -388.306987 -388.297197 -388.296253 -388.341321  37.411 -2173.948455 -2188.246875 -2201.287767 -2019.496527
109915  gdb_109916                 CCC1C(O)C=CC1O       2.16406    1.472370    1.056580   1.3436   79.42 -0.2613 -0.0031  0.2583  1219.7740  0.182220 -424.232401 -424.222786 -424.221842 -424.266871  36.195 -1990.811836 -2003.442337 -2015.297237 -1849.560187
109916  gdb_109917                 COC1C(C)C=CC1C       2.12888    1.501190    1.124490   0.9820   87.09 -0.2381  0.0252  0.2633  1230.5260  0.205179 -388.296371 -388.286474 -388.285530 -388.330774  37.085 -2167.286819 -2181.518096 -2194.558988 -2012.878190
109917  gdb_109918                 COC1C(C)C=CC1O       2.03295    1.739400    1.043740   1.4206   80.08 -0.2436  0.0170  0.2606  1199.9407  0.182069 -424.225030 -424.215639 -424.214695 -424.259207  35.434 -1986.186467 -1998.957530 -2010.812430 -1844.750958
109918  gdb_109919                 COC1C(O)C=CC1O       2.03577    1.799850    1.064350   1.0880   72.56 -0.2549  0.0091  0.2640  1140.7856  0.159047 -460.152690 -460.143746 -460.142801 -460.186342  33.847 -1804.459233 -1815.733060 -1826.401340 -1675.809220
109919  gdb_109920                 OCC1C(O)C=CC1O       2.37196    1.480050    1.139490   3.5881   71.86 -0.2471 -0.0085  0.2386  1120.9943  0.159801 -460.156164 -460.147224 -460.146280 -460.190058  34.036 -1806.639199 -1817.915536 -1828.584444 -1678.141044
109920  gdb_109921                CC1(C)CC(O)C1CO       2.30309    1.268960    1.019550   3.1445   81.31 -0.2449  0.0606  0.3055  1296.4991  0.204341 -425.416714 -425.406516 -425.405571 -425.451027  39.251 -2106.127282 -2120.169051 -2133.209315 -1951.406153
109921  gdb_109922                CC1(O)CC(O)C1CO       2.34914    1.285860    1.023420   3.7849   74.43 -0.2475  0.0595  0.3070  1247.1678  0.180515 -461.344969 -461.334997 -461.334053 -461.379135  38.175 -1924.773416 -1937.179269 -1949.034169 -1783.074981
109922  gdb_109923                CC1CC(C)(C)C1CO       2.04590    1.294260    1.037810   1.2751   88.52 -0.2595  0.0733  0.3328  1342.6193  0.227195 -389.485792 -389.475058 -389.474114 -389.520805  40.909 -2285.807582 -2301.290739 -2315.517623 -2118.410771
109923  gdb_109924                CC1CC(C)(O)C1CO       2.18122    1.306890    1.011660   1.3609   81.78 -0.2497  0.0698  0.3195  1305.1356  0.203297 -425.416920 -425.406349 -425.405405 -425.451769  39.961 -2106.256549 -2120.064257 -2133.105149 -1951.871765
109924  gdb_109925                CC1OC(C)(C)C1CO       2.16161    1.295480    1.048170   2.2413   81.60 -0.2369  0.0681  0.3050  1299.0585  0.202942 -425.419326 -425.408662 -425.407718 -425.454886  39.571 -2107.766335 -2121.515685 -2134.556577 -1953.827710
109925  gdb_109926                CCC1C(C)CC1(C)C       1.95009    1.300050    1.024600   0.0528   95.57 -0.2695  0.0745  0.3439  1405.8273  0.250565 -353.564469 -353.553490 -353.552546 -353.599573  42.247 -2471.511340 -2488.618490 -2504.031366 -2291.056694
109926  gdb_109927                CCC1C(C)CC1(C)O       1.96786    1.318570    1.033150   1.2382   88.57 -0.2492  0.0740  0.3231  1355.1862  0.226991 -389.493975 -389.483271 -389.482326 -389.528788  41.110 -2290.942488 -2306.444470 -2320.670727 -2123.420175
109927  gdb_109928                CCC1C(C)OC1(C)C       2.05494    1.296920    1.034620   1.6166   88.54 -0.2365  0.0751  0.3116  1363.2477  0.226462 -389.498059 -389.487221 -389.486276 -389.533522  40.825 -2293.505234 -2308.923131 -2323.149387 -2126.390803
109928  gdb_109929                CCC1C(O)CC1(C)C       2.12162    1.273330    1.000550   1.4620   88.34 -0.2512  0.0640  0.3152  1367.2171  0.227258 -389.491712 -389.481103 -389.480158 -389.526391  40.962 -2289.522435 -2305.084030 -2319.310287 -2121.916036
109929  gdb_109930                CCC1C(O)CC1(C)O       2.09136    1.329020    1.071780   1.9373   81.90 -0.2468  0.0705  0.3174  1285.7444  0.203314 -425.422172 -425.411702 -425.410758 -425.457008  39.864 -2109.552226 -2123.423313 -2136.464205 -1955.159284
109930  gdb_109931                CN1CC(C)(O)C1CO       2.12715    1.373730    1.023740   3.1619   79.23 -0.2151  0.0624  0.2775  1276.3498  0.192001 -441.454846 -441.444467 -441.443523 -441.490067  38.588 -1981.451284 -1994.490293 -2006.938189 -1833.677307
109931  gdb_109932                COC1C(C)CC1(C)C       1.99024    1.401930    1.085370   0.9723   89.25 -0.2394  0.0751  0.3145  1318.5796  0.226357 -389.483749 -389.472777 -389.471833 -389.519266  40.737 -2284.525581 -2299.859391 -2314.086275 -2117.445034
109932  gdb_109933                COC1C(C)CC1(C)O       1.99771    1.426320    1.095700   0.8118   82.20 -0.2424  0.0756  0.3180  1268.7200  0.202789 -425.412288 -425.401623 -425.400678 -425.447358  39.625 -2103.349927 -2117.098649 -2130.138914 -1949.103822
109933  gdb_109934                COC1C(C)OC1(C)C       2.10690    1.401020    1.096720   2.0974   82.41 -0.2404  0.0769  0.3173  1274.6685  0.202269 -425.416113 -425.405377 -425.404432 -425.451680  39.274 -2105.750149 -2119.454318 -2132.494583 -1951.815916
109934  gdb_109935                COC1C(O)CC1(C)C       2.16855    1.375070    1.066860   1.3241   81.97 -0.2394  0.0713  0.3107  1275.9054  0.203420 -425.411293 -425.400905 -425.399961 -425.446194  39.090 -2102.725556 -2116.648098 -2129.688990 -1948.373402
109935  gdb_109936                COC1C(O)CC1(C)O       2.07626    1.445560    1.136140   1.0356   75.13 -0.2475  0.0685  0.3160  1202.3948  0.179539 -461.340312 -461.330085 -461.329140 -461.375168  38.015 -1921.851107 -1934.096945 -1945.951217 -1780.585653
109936  gdb_109937                CC1CC2(CC2)C1CO       2.22449    1.345850    1.004750   1.1996   85.70 -0.2595  0.0728  0.3323  1295.4008  0.205056 -388.262266 -388.252550 -388.251606 -388.296845  37.148 -2145.885625 -2160.230480 -2173.271372 -1991.587437
109937  gdb_109938                CC1CC2(CN2)C1CO       2.39768    1.307270    0.963170   1.2740   82.58 -0.2393  0.0760  0.3152  1296.8145  0.193771 -404.305969 -404.296336 -404.295392 -404.340425  36.352 -2024.705479 -2038.213238 -2050.661134 -1876.707482
109938  gdb_109939                CC1CC2(CO2)C1CO       2.40715    1.322530    0.968010   0.5031   78.79 -0.2578  0.0720  0.3298  1273.2362  0.180956 -424.189557 -424.180008 -424.179064 -424.224020  35.637 -1963.926840 -1976.598757 -1988.453657 -1822.670799
109939  gdb_109940                CC1OC2(CC2)C1CO       2.41345    1.333760    0.991310   2.0998   78.97 -0.2224  0.0672  0.2896  1264.1793  0.180736 -424.189768 -424.180163 -424.179219 -424.224577  35.867 -1964.059244 -1976.696021 -1988.550921 -1823.020322
109940  gdb_109941                CCC1C(C)CC11CC1       2.11284    1.351000    1.004660   0.1780   92.83 -0.2578  0.0805  0.3383  1352.5092  0.228537 -352.341146 -352.331254 -352.330309 -352.375548  38.428 -2331.716767 -2347.728915 -2361.955171 -2164.192572
109941  gdb_109942                CCC1C(C)CC11CO1       2.13743    1.353800    1.000710   1.8526   85.33 -0.2534  0.0693  0.3226  1315.4751  0.204578 -388.268423 -388.258762 -388.257818 -388.302740  36.792 -2149.749198 -2164.128566 -2177.169458 -1995.286602
109942  gdb_109943                CCC1C(C)OC11CC1       2.24473    1.344190    0.984610   1.6646   85.86 -0.2209  0.0797  0.3006  1326.2549  0.204194 -388.268376 -388.258567 -388.257623 -388.303415  37.133 -2149.719705 -2164.006202 -2177.047094 -1995.710171
109943  gdb_109944                CCC1C(O)CC11CC1       2.39374    1.287390    0.957460   1.4369   86.29 -0.2491  0.0699  0.3190  1331.8000  0.204805 -388.267169 -388.257403 -388.256458 -388.301636  37.381 -2148.962301 -2163.275782 -2176.316046 -1994.593832
109944  gdb_109945                CCC1C(O)CC11CN1       2.24518    1.349570    1.009730   1.3589   82.06 -0.2419  0.0617  0.3035  1279.8968  0.193504 -404.309781 -404.300134 -404.299190 -404.344571  36.438 -2027.097543 -2040.596517 -2053.044413 -1879.309134
109945  gdb_109946                CCC1C(O)CC11CO1       2.26434    1.344560    1.005080   1.1231   78.34 -0.2558  0.0541  0.3099  1266.3240  0.180786 -424.193193 -424.183671 -424.182726 -424.227747  35.700 -1966.208463 -1978.897322 -1990.751595 -1825.009525
109946  gdb_109947                CCC1N(C)CC11CO1       2.21190    1.369550    0.944510   1.1095   83.53 -0.2184  0.0764  0.2948  1325.5689  0.192547 -404.304768 -404.295123 -404.294179 -404.339328  35.933 -2023.951841 -2037.452070 -2049.899966 -1876.019104
109947  gdb_109948                CN1CC2(CN2)C1CO       2.32879    1.381800    0.978460   3.1947   79.89 -0.2190  0.0671  0.2862  1263.7307  0.182484 -420.343488 -420.334150 -420.333205 -420.377844  34.947 -1899.644818 -1912.448512 -1924.302784 -1757.961443
109948  gdb_109949                CN1CC2(CO2)C1CO       2.33372    1.401490    0.985260   2.7902   76.16 -0.2250  0.0683  0.2933  1239.4155  0.169685 -440.226331 -440.217084 -440.216139 -440.260655  34.228 -1838.398685 -1850.370929 -1861.632205 -1703.432794
109949  gdb_109950                COC1C(C)CC11CC1       2.12788    1.480490    1.068320   1.0288   86.60 -0.2404  0.0760  0.3164  1262.6511  0.204515 -388.260059 -388.250269 -388.249325 -388.294599  36.838 -2144.500712 -2158.799132 -2171.840024 -1990.178051
109950  gdb_109951                COC1C(C)CC11CN1       2.13005    1.488960    1.071730   2.0911   82.86 -0.2384  0.0685  0.3070  1238.7371  0.193351 -404.302664 -404.293033 -404.292089 -404.337058  35.925 -2022.631562 -2036.140576 -2048.588472 -1874.594659
109951  gdb_109952                COC1C(C)CC11CO1       2.15015    1.479090    1.063510   2.0797   79.06 -0.2492  0.0624  0.3116  1227.8495  0.180565 -424.185598 -424.176071 -424.175127 -424.219951  35.205 -1961.442532 -1974.128254 -1985.983154 -1820.117465
109952  gdb_109953                COC1C(C)OC11CC1       2.26376    1.465840    1.049820   2.1314   79.69 -0.2252  0.0749  0.3001  1235.5370  0.180209 -424.184921 -424.175321 -424.174377 -424.219605  35.487 -1961.017708 -1973.657622 -1985.512522 -1819.900347
109953  gdb_109954                COC1C(O)CC11CC1       2.31323    1.457310    1.070230   1.6423   79.42 -0.2467  0.0655  0.3121  1212.4615  0.181361 -424.186600 -424.177241 -424.176297 -424.221033  35.286 -1962.071296 -1974.862439 -1986.717339 -1820.796430
109954  gdb_109955                COC1C(O)CC11CN1       2.30962    1.469390    1.080360   2.4658   75.78 -0.2429  0.0578  0.3008  1185.3077  0.170065 -440.228270 -440.219026 -440.218081 -440.262535  34.452 -1839.615425 -1851.589551 -1862.850828 -1704.612511
109955  gdb_109956                COC1C(O)CC11CO1       2.30316    1.469640    1.079330   1.6118   72.00 -0.2561  0.0514  0.3076  1171.7258  0.157227 -460.111225 -460.102064 -460.101119 -460.145563  33.707 -1778.439572 -1789.577229 -1800.245510 -1650.220031
109956  gdb_109957                OCC1C(O)CC11CC1       2.60614    1.274090    0.974200   3.1739   78.70 -0.2440  0.0585  0.3025  1263.0652  0.182117 -424.192794 -424.183543 -424.182598 -424.226698  35.551 -1965.958087 -1978.817001 -1990.671274 -1824.351268
109957  gdb_109958                OCC1C(O)CC11CN1       2.63332    1.278720    0.974950   1.8080   75.08 -0.2382  0.0537  0.2919  1238.3670  0.170885 -440.234504 -440.225410 -440.224466 -440.268347  34.640 -1843.527316 -1855.595569 -1866.857473 -1708.259593
109958  gdb_109959                OCC1C(O)CC11CO1       2.66068    1.276870    0.971780   2.9262   71.38 -0.2494  0.0484  0.2978  1222.7710  0.157894 -460.117188 -460.108146 -460.107202 -460.151188  34.011 -1782.181408 -1793.393739 -1804.062647 -1653.749769
109959  gdb_109960                 CCC1C(C)OC1=NC       1.79989    1.467810    0.890340   2.2041   85.78 -0.2439  0.0341  0.2780  1404.2965  0.192703 -404.359854 -404.349467 -404.348523 -404.395581  37.101 -2058.518802 -2071.553419 -2084.001315 -1911.318368
109960  gdb_109961                 CN=C1OC(C)C1CO       1.84781    1.532910    0.927970   2.6910   78.49 -0.2527  0.0229  0.2756  1313.7789  0.169924 -440.283463 -440.273608 -440.272664 -440.318654  35.175 -1874.249529 -1885.840248 -1897.102152 -1739.827688
109961  gdb_109962                 CNC1C(C)OC1=NC       1.93177    1.468660    0.920850   2.4439   82.89 -0.2258  0.0298  0.2556  1351.1888  0.181366 -420.393747 -420.383463 -420.382519 -420.429411  36.343 -1931.182793 -1943.392863 -1955.247763 -1790.320200
109962  gdb_109963                 COC1C(C)NC1=NC       1.98720    1.445780    0.938320   1.8683   82.97 -0.2232  0.0281  0.2513  1335.6759  0.180470 -420.387278 -420.376699 -420.375754 -420.423520  37.003 -1927.123437 -1939.148392 -1951.002665 -1786.623545
109963  gdb_109964                 COC1C(C)OC1=NC       2.01021    1.446630    0.931640   1.3393   79.29 -0.2418  0.0214  0.2632  1325.5060  0.168610 -440.272352 -440.262120 -440.261175 -440.308095  35.528 -1867.277276 -1878.631424 -1889.892701 -1733.201821
109964  gdb_109965                 CC1CC(C#C)C1CO       2.30121    1.328230    0.953800   1.9634   84.73 -0.2531  0.0370  0.2901  1292.1442  0.181282 -387.046494 -387.036813 -387.035869 -387.080708  36.906 -2010.829373 -2023.419086 -2035.273986 -1869.673106
109965  gdb_109966                 CC1CC(C#N)C1CO       2.31608    1.343560    0.963970   4.3691   79.18 -0.2665  0.0194  0.2859  1260.7854  0.170992 -403.154568 -403.145192 -403.144248 -403.188714  34.892 -1930.042609 -1941.934532 -1953.196436 -1795.221045
109966  gdb_109967                 CC1NC(C#N)C1CO       2.30226    1.379100    0.982700   4.6118   75.90 -0.2560  0.0082  0.2642  1230.4816  0.159463 -419.193916 -419.184617 -419.183673 -419.228008  34.264 -1806.129662 -1817.180723 -1827.849631 -1677.651587
109967  gdb_109968                 CC1OC(C#C)C1CO       2.14222    1.441830    1.021480   0.2757   77.35 -0.2521  0.0123  0.2644  1217.4949  0.157149 -422.967968 -422.958416 -422.957472 -423.002565  35.322 -1825.220368 -1836.113297 -1846.782205 -1697.419375
109968  gdb_109969                 CC1OC(C#N)C1CO       2.15241    1.460310    1.042470   3.5972   71.82 -0.2713 -0.0074  0.2639  1183.4232  0.146580 -439.073243 -439.063916 -439.062972 -439.107944  33.498 -1742.677207 -1752.822145 -1762.898057 -1621.318849
109969  gdb_109970                 CCC1C(C)CC1C#C       1.76651    1.501160    1.104840   0.6764   91.05 -0.2517  0.0493  0.3010  1284.9312  0.204222 -351.121812 -351.111645 -351.110701 -351.156648  38.505 -2194.425328 -2208.487805 -2221.528697 -2040.544434
109970  gdb_109971                 CCC1C(C)CC1C#N       1.79917    1.504350    1.116370   3.9694   85.70 -0.2946  0.0315  0.3261  1256.0055  0.194044 -367.231061 -367.221252 -367.220308 -367.265776  36.360 -2114.375888 -2127.773832 -2140.221728 -1966.796439
109971  gdb_109972                 CCC1C(C)NC1C#N       2.09293    1.388540    0.954830   4.5373   83.26 -0.2490  0.0187  0.2677  1304.5973  0.182638 -383.270847 -383.261175 -383.260230 -383.305399  35.725 -1990.737790 -2003.332523 -2015.186795 -1849.433430
109972  gdb_109973                 CCC1C(C)OC1C#C       1.82254    1.525290    1.062930   1.8146   83.87 -0.2511  0.0249  0.2761  1261.3820  0.180160 -387.045425 -387.035410 -387.034466 -387.080868  36.908 -2010.158566 -2022.538691 -2034.393591 -1869.773507
109973  gdb_109974                 CCC1C(C)OC1C#N       1.85543    1.529550    1.074320   4.2114   78.60 -0.2747  0.0040  0.2787  1231.9563  0.169801 -403.151868 -403.142172 -403.141228 -403.187105  34.902 -1928.348335 -1940.039455 -1951.301359 -1794.211383
109974  gdb_109975                 CCC1C(CN1C)C#N       2.22907    1.172500    0.860770   3.7187   84.86 -0.2330  0.0255  0.2585  1407.8659  0.182052 -383.270219 -383.260426 -383.259481 -383.305216  35.549 -1990.343714 -2002.862518 -2014.716791 -1849.318596
109975  gdb_109976                 CCC1C(O)CC1C#C       2.23730    1.272180    0.911880   0.7389   84.48 -0.2552  0.0479  0.3031  1334.4638  0.180871 -387.048650 -387.038827 -387.037883 -387.083085  37.277 -2012.182282 -2024.682889 -2036.537789 -1871.164695
109976  gdb_109977                 CCC1C(O)CC1C#N       2.23578    1.286050    0.918660   2.6924   79.17 -0.2748  0.0279  0.3028  1303.0106  0.170743 -403.157179 -403.147746 -403.146802 -403.191432  35.092 -1931.681035 -1943.537190 -1954.799094 -1796.926615
109977  gdb_109978                 CCN1C(C)CC1C#N       2.13281    1.245410    0.900140   4.4875   84.72 -0.2376  0.0185  0.2561  1372.3957  0.181724 -383.271753 -383.261947 -383.261003 -383.306798  35.742 -1991.306313 -2003.816960 -2015.671860 -1850.311315
109978  gdb_109979                 CN1CC(C#N)C1CO       2.21853    1.369500    0.941730   4.0240   77.00 -0.2369  0.0242  0.2611  1258.8932  0.159059 -419.189348 -419.179890 -419.178946 -419.224235  33.949 -1803.263201 -1814.214488 -1824.883396 -1675.283995
109979  gdb_109980                 CNC1C(C)NC1C#N       2.13797    1.367530    0.954260   4.9739   80.52 -0.2263  0.0216  0.2480  1288.4405  0.171068 -399.307566 -399.297869 -399.296925 -399.342350  35.292 -1865.175121 -1876.864986 -1888.126890 -1730.393718
109980  gdb_109981                 CNC1C(C)OC1C#N       1.98979    1.450630    1.094760   4.3028   75.74 -0.2361  0.0048  0.2409  1205.7734  0.158407 -419.189606 -419.179986 -419.179041 -419.224523  34.369 -1803.425098 -1814.274729 -1824.943009 -1675.464718
109981  gdb_109982                 CNC1C(O)CC1C#N       2.10639    1.411740    1.162460   3.6394   76.12 -0.2266  0.0179  0.2446  1172.0671  0.159207 -419.194370 -419.184906 -419.183962 -419.228909  34.445 -1806.414551 -1817.362073 -1828.030981 -1678.216972
109982  gdb_109983                 COC1C(C)CC1C#C       1.77858    1.637230    1.170360   1.1200   84.76 -0.2391  0.0473  0.2864  1203.3903  0.180291 -387.038657 -387.028709 -387.027765 -387.073321  36.848 -2005.911585 -2018.333753 -2030.188653 -1865.037697
109983  gdb_109984                 COC1C(C)CC1C#N       1.80101    1.644450    1.176740   4.1778   79.50 -0.2627  0.0286  0.2913  1177.9769  0.170002 -403.147586 -403.137948 -403.137004 -403.182287  34.762 -1925.661341 -1937.388857 -1948.650761 -1791.188045
109984  gdb_109985                 COC1C(C)NC1C#N       2.15348    1.473100    1.015410   4.6608   77.02 -0.2477  0.0164  0.2641  1221.9369  0.158349 -419.185765 -419.176177 -419.175233 -419.220547  34.269 -1801.014836 -1811.884547 -1822.553455 -1672.969742
109985  gdb_109986                 COC1C(C)OC1C#C       1.86267    1.643400    1.128680   2.1441   77.73 -0.2504  0.0216  0.2720  1178.9942  0.156161 -422.960876 -422.951085 -422.950140 -422.996018  35.249 -1820.770074 -1831.513028 -1842.181309 -1693.311074
109986  gdb_109987                 COC1C(C)OC1C#N       1.88892    1.650730    1.133930   4.3645   72.57 -0.2745  0.0001  0.2746  1153.4528  0.145747 -439.066970 -439.057480 -439.056536 -439.102039  33.290 -1738.740843 -1748.783497 -1758.859409 -1617.613408
109987  gdb_109988                 COC1C(O)CC1C#C       2.32159    1.359840    0.970280   1.0881   78.08 -0.2452  0.0488  0.2940  1247.5729  0.157052 -422.964038 -422.954478 -422.953534 -422.998631  35.356 -1822.754258 -1833.642166 -1844.311074 -1694.950755
109988  gdb_109989                 COC1C(O)CC1C#N       2.31237    1.380670    0.978430   3.6539   72.89 -0.2621  0.0286  0.2907  1216.0669  0.146836 -439.072566 -439.063354 -439.062409 -439.107069  33.238 -1742.252383 -1752.469485 -1762.544769 -1620.769778
109989  gdb_109990                 OCC1C(O)CC1C#C       2.41891    1.266950    0.939770   2.3700   76.84 -0.2534  0.0424  0.2958  1259.6250  0.158205 -422.972290 -422.963034 -422.962090 -423.006220  35.255 -1827.932462 -1839.011133 -1849.680041 -1699.712921
109990  gdb_109991                 OCC1C(O)CC1C#N       2.43851    1.280850    0.944210   5.7997   72.25 -0.2630  0.0260  0.2890  1230.4086  0.147624 -439.080703 -439.071609 -439.070665 -439.114699  33.500 -1747.358424 -1757.649571 -1767.725483 -1625.557672
109991  gdb_109992                 CC1CC(C=O)C1CO       2.06700    1.414700    1.020810   3.9741   79.16 -0.2396 -0.0130  0.2266  1252.6025  0.181186 -424.221681 -424.211953 -424.211009 -424.256509  35.773 -1984.084939 -1996.644532 -2008.499432 -1843.057939
109992  gdb_109993                 CC1CN(C=O)C1CO       1.90425    1.430620    0.881500   5.1579   77.70 -0.2341  0.0316  0.2656  1333.3570  0.170007 -440.291598 -440.281694 -440.280750 -440.327318  34.930 -1879.354314 -1890.914285 -1902.176189 -1745.264426
109993  gdb_109994                 CC1OC(C=O)C1CO       1.92514    1.554220    1.168130   4.1540   71.51 -0.2412 -0.0288  0.2124  1149.9395  0.157019 -460.142389 -460.132776 -460.131831 -460.177541  34.223 -1797.995263 -1808.849286 -1819.517566 -1670.286513
109994  gdb_109995                 CCC1C(C)CC1C=O       1.87205    1.418610    1.015250   2.8242   85.78 -0.2456 -0.0250  0.2205  1316.1824  0.204079 -388.297519 -388.287298 -388.286354 -388.333275  37.394 -2168.007199 -2182.035163 -2195.076055 -2014.447590
109995  gdb_109996                 CCC1C(C)CN1C=O       1.89884    1.380780    0.858340   4.3271   84.85 -0.2377  0.0257  0.2634  1403.8995  0.193404 -404.370879 -404.360824 -404.359880 -404.406424  36.215 -2065.437088 -2078.680038 -2091.127934 -1918.122448
109996  gdb_109997                 CCC1C(C)OC1C=O       1.87881    1.494630    1.127000   3.3448   78.66 -0.2421 -0.0334  0.2087  1227.4470  0.180125 -424.221781 -424.211838 -424.210894 -424.257137  35.666 -1984.147690 -1996.572368 -2008.427268 -1843.452015
109997  gdb_109998                 CCC1C(O)CC1C=O       2.06712    1.282600    0.989380   3.7733   79.37 -0.2393 -0.0159  0.2234  1305.4032  0.180624 -424.224413 -424.214475 -424.213531 -424.259821  36.127 -1985.799294 -1998.227109 -2010.082009 -1845.136249
109998  gdb_109999                 CCC1C(O)CN1C=O       1.97255    1.380030    0.869720   3.9173   77.85 -0.2398  0.0222  0.2621  1343.3076  0.169689 -440.295005 -440.285159 -440.284215 -440.330385  35.061 -1881.492238 -1893.088604 -1904.350508 -1747.188996
109999  gdb_110000                 CN1CC(C=O)C1CO       2.09067    1.434830    0.929380   3.2258   76.85 -0.2243 -0.0285  0.1958  1278.2085  0.168795 -440.257608 -440.247645 -440.246701 -440.293661  35.099 -1858.025284 -1869.548231 -1880.810135 -1724.144356
110000  gdb_110001                 COC1C(C)CC1C=O       1.95206    1.507210    1.076510   2.4859   79.37 -0.2457 -0.0255  0.2202  1230.9262  0.180214 -424.216122 -424.206135 -424.205191 -424.251554  35.748 -1980.596617 -1992.993684 -2004.848584 -1839.948632
110001  gdb_110002                 COC1C(C)NC1C=O       2.19380    1.433840    0.991470   2.8259   76.27 -0.2300 -0.0266  0.2034  1247.5247  0.168588 -440.258564 -440.248615 -440.247671 -440.294104  35.240 -1858.625182 -1870.156915 -1881.418819 -1724.422342
110002  gdb_110003                 COC1C(C)OC1C=O       2.08462    1.526080    1.064350   2.2776   72.16 -0.2469 -0.0353  0.2116  1190.2520  0.155999 -460.141355 -460.131584 -460.130640 -460.176652  34.251 -1797.346418 -1808.101295 -1818.770203 -1669.728658
110003  gdb_110004                 COC1C(O)CC1C=O       2.41103    1.239240    0.905180   2.2417   72.92 -0.2436 -0.0234  0.2203  1293.9472  0.157165 -460.142498 -460.132936 -460.131992 -460.177797  34.175 -1798.063661 -1808.949687 -1819.618595 -1670.447156
110004  gdb_110005                 OCC1C(O)CC1C=O       2.58192    1.131250    0.861960   4.3692   72.68 -0.2485 -0.0287  0.2199  1324.0247  0.157924 -460.148884 -460.139451 -460.138507 -460.183624  34.405 -1802.070934 -1813.037908 -1823.706816 -1674.103651
110005  gdb_110006                 OCC1C(O)CN1C=O       1.98134    1.434170    0.895550   4.7153   70.73 -0.2367  0.0283  0.2650  1271.7229  0.146166 -476.215871 -476.206111 -476.205166 -476.251597  33.853 -1695.501708 -1705.374307 -1715.449591 -1574.530523
110006  gdb_110007                 CC1=CCC(O)C1CO       2.18187    1.472440    1.001550   0.9406   80.71 -0.2319  0.0273  0.2593  1240.1906  0.181870 -424.235913 -424.226304 -424.225359 -424.270039  36.271 -1993.015647 -2005.649913 -2017.504186 -1851.548136
110007  gdb_110008                 CC1CC=C(C)C1CO       2.02692    1.500460    0.966320   1.3748   87.85 -0.2213  0.0358  0.2571  1311.1675  0.205412 -388.308467 -388.298521 -388.297577 -388.342919  37.643 -2174.877168 -2189.077697 -2202.118589 -2020.499286
110008  gdb_110009                 CCC1C(C)CC=C1C       1.92730    1.491550    0.977470   0.2981   94.61 -0.2222  0.0352  0.2573  1359.1169  0.228929 -352.385604 -352.375565 -352.374621 -352.419924  38.787 -2359.614563 -2375.534466 -2389.761350 -2192.038912
110009  gdb_110010                 CCC1C(O)CC=C1C       2.00357    1.518000    0.994210   1.5711   87.73 -0.2333  0.0257  0.2590  1301.4143  0.205454 -388.314735 -388.304950 -388.304006 -388.348996  37.474 -2178.810394 -2193.111952 -2206.152844 -2024.312659
110010  gdb_110011                 COC1C(C)CC=C1C       1.89971    1.676530    0.976650   0.9689   88.67 -0.2333  0.0268  0.2601  1304.0283  0.204596 -388.303857 -388.293695 -388.292750 -388.339010  37.435 -2171.984352 -2186.049338 -2199.089603 -2018.046354
110011  gdb_110012                 COC1C(O)CC=C1C       2.02426    1.670170    1.030760   1.9544   81.23 -0.2382  0.0208  0.2591  1224.3300  0.181476 -424.233206 -424.223525 -424.222581 -424.267875  35.761 -1991.316980 -2003.906066 -2015.760966 -1850.190206
110012  gdb_110013                 COC1C(O)CN=C1N       2.15753    1.666090    1.062930   3.4239   73.21 -0.2295  0.0227  0.2522  1156.6574  0.159783 -456.348816 -456.339563 -456.338619 -456.383000  34.346 -1766.654953 -1777.734252 -1788.403160 -1637.978585
110013  gdb_110014                 CC1CCC(=O)C1CO       2.08398    1.558110    0.977920   3.8040   78.06 -0.2467 -0.0288  0.2179  1244.2711  0.182926 -424.263403 -424.254351 -424.253407 -424.297169  34.631 -2010.265870 -2023.249658 -2035.104558 -1868.572455
110014  gdb_110015                 CC1CNC(=O)C1CO       2.32405    1.486160    1.035200   4.9931   74.77 -0.2501  0.0234  0.2734  1192.0724  0.172810 -440.336159 -440.327356 -440.326412 -440.369551  33.553 -1907.316743 -1919.567601 -1930.829505 -1771.766014
110015  gdb_110016                 CC1COC(=N)C1CO       2.32687    1.482340    1.048990   3.9122   75.65 -0.2507  0.0184  0.2691  1187.1848  0.172497 -440.311019 -440.302323 -440.301379 -440.344323  33.200 -1891.541167 -1903.859168 -1915.121072 -1755.935217
110016  gdb_110017                 CC1COC(=O)C1CO       2.34084    1.494100    1.052160   4.5281   70.58 -0.2635  0.0022  0.2657  1167.9358  0.160261 -460.211412 -460.202811 -460.201867 -460.244695  32.375 -1841.307816 -1852.796879 -1863.465787 -1712.426253
110017  gdb_110018                 CC1OCC(=O)C1CO       2.37801    1.446100    1.034420   2.2732   70.75 -0.2547 -0.0377  0.2171  1179.2658  0.158702 -460.182364 -460.173502 -460.172558 -460.215998  33.172 -1823.079935 -1834.405217 -1845.074125 -1694.418627
110018  gdb_110019                 CCC1C(C)CCC1=O       1.96042    1.535520    0.979050   2.7344   85.38 -0.2307 -0.0135  0.2172  1307.1495  0.205604 -388.337895 -388.328187 -388.327242 -388.372477  36.695 -2193.343503 -2207.693379 -2220.733643 -2039.047197
110019  gdb_110020                 CCC1C(C)CNC1=O       2.23232    1.446150    1.019710   3.6338   82.18 -0.2347  0.0361  0.2709  1263.5703  0.195372 -404.409361 -404.399922 -404.398978 -404.443400  35.724 -2089.584890 -2103.214385 -2115.662281 -1941.325221
110020  gdb_110021                 CCC1C(C)COC1=N       1.98290    1.586200    1.001400   3.0667   83.21 -0.2540  0.0299  0.2838  1271.0101  0.194998 -404.382605 -404.373162 -404.372218 -404.416802  35.488 -2072.795259 -2086.422244 -2098.870140 -1924.634736
110021  gdb_110022                 CCC1C(C)COC1=O       2.02552    1.583690    1.002520   4.2972   77.99 -0.2579  0.0139  0.2718  1249.3620  0.182853 -424.285120 -424.275780 -424.274836 -424.319403  34.539 -2023.893483 -2036.696549 -2048.551449 -1882.524490
110022  gdb_110023                 CCC1C(C)OCC1=O       2.05441    1.558360    1.001930   1.9914   78.71 -0.2364 -0.0236  0.2128  1250.5905  0.181444 -424.258316 -424.248813 -424.247869 -424.292788  35.148 -2007.073731 -2019.774513 -2031.629413 -1865.823338
110023  gdb_110024                 CCC1C(O)CCC1=O       2.30122    1.415860    1.033480   3.8383   78.45 -0.2319 -0.0107  0.2212  1241.0249  0.181848 -424.265818 -424.256366 -424.255422 -424.300282  35.418 -2011.781304 -2024.514089 -2036.368989 -1870.525890
110024  gdb_110025                 CCC1C(O)CNC1=O       2.28017    1.480350    1.032320   4.8141   75.69 -0.2357  0.0363  0.2721  1212.1307  0.171435 -440.334115 -440.324803 -440.323859 -440.368213  34.659 -1906.034115 -1917.965571 -1929.227475 -1770.926407
110025  gdb_110026                 CCC1C(O)COC1=N       1.97716    1.642210    1.013450   3.4553   76.32 -0.2577  0.0262  0.2838  1214.9449  0.171257 -440.305586 -440.296295 -440.295351 -440.339754  34.396 -1888.131910 -1900.076544 -1911.338448 -1753.068128
110026  gdb_110027                 CCC1C(O)COC1=O       2.31305    1.487510    1.049790   4.9574   71.43 -0.2608  0.0147  0.2755  1186.4476  0.159058 -460.210511 -460.201496 -460.200552 -460.244379  33.248 -1840.742431 -1851.971704 -1862.640612 -1712.227960
110027  gdb_110028                 CCC1N(C)CCC1=O       1.90132    1.549080    1.052480   2.3797   82.17 -0.2097 -0.0176  0.1920  1262.2791  0.193786 -404.370229 -404.360603 -404.359659 -404.404940  35.799 -2065.029208 -2078.541359 -2090.989255 -1917.191225
110028  gdb_110029                 CCN1C(C)CCC1=O       2.05968    1.620050    1.047870   3.6624   82.74 -0.2309  0.0369  0.2678  1235.1419  0.194935 -404.411325 -404.401728 -404.400784 -404.445980  35.543 -2090.817317 -2104.347666 -2116.795562 -1942.944194
110029  gdb_110030                 CCN1C(C)CNC1=O       2.09567    1.660930    1.072650   3.8534   79.22 -0.2253  0.0634  0.2887  1197.1593  0.183883 -420.467801 -420.458327 -420.457383 -420.502365  34.900 -1977.652344 -1990.370697 -2002.225597 -1836.099492
110030  gdb_110031                 CCN1C(C)COC1=O       2.08823    1.686610    1.068300   4.9023   75.30 -0.2412  0.0576  0.2988  1182.1693  0.171269 -440.346412 -440.336996 -440.336051 -440.381586  33.703 -1913.750593 -1925.616788 -1936.878065 -1779.318085
110031  gdb_110032                 CN1CCC(=O)C1CO       1.93382    1.711610    1.134890   4.0532   75.74 -0.2377 -0.0218  0.2158  1153.9099  0.170766 -440.300949 -440.291898 -440.290953 -440.334877  33.792 -1885.222151 -1897.317387 -1908.578664 -1750.007767
110032  gdb_110033                 CNC1C(C)COC1=O       2.06600    1.648150    1.046190   4.5926   75.13 -0.2337  0.0107  0.2445  1198.0429  0.171717 -440.320093 -440.310916 -440.309972 -440.354077  33.768 -1897.235183 -1909.251353 -1920.513257 -1762.055940
110033  gdb_110034                 CNC1C(O)COC1=N       2.34270    1.569420    1.088360   2.7140   73.34 -0.2449  0.0211  0.2660  1147.1678  0.160722 -456.345675 -456.336957 -456.336013 -456.379170  32.698 -1764.683947 -1776.098964 -1786.767872 -1635.575226
110034  gdb_110035                 CNC1C(O)COC1=O       2.36501    1.585100    1.095690   4.1685   68.32 -0.2500  0.0049  0.2548  1124.3182  0.148522 -476.247981 -476.239383 -476.238439 -476.281458  31.775 -1715.651022 -1726.252786 -1736.328698 -1593.268569
110035  gdb_110036                 COC1C(C)CCC1=O       2.00750    1.651540    1.052870   1.8291   79.23 -0.2247 -0.0231  0.2016  1216.4293  0.181517 -424.252896 -424.243306 -424.242362 -424.287425  35.186 -2003.672633 -2016.318821 -2028.173721 -1862.458007
110036  gdb_110037                 COC1C(C)CNC1=O       2.05934    1.692990    1.050400   2.7984   76.08 -0.2266  0.0232  0.2498  1189.3715  0.171343 -440.323901 -440.314538 -440.313594 -440.358071  34.244 -1899.624738 -1911.524191 -1922.786095 -1764.562211
110037  gdb_110038                 COC1C(C)COC1=N       2.02692    1.715440    1.069690   2.0829   76.98 -0.2512  0.0179  0.2692  1184.2982  0.171032 -440.298550 -440.289263 -440.288319 -440.332658  33.910 -1883.716757 -1895.663901 -1906.925805 -1748.615324
110038  gdb_110039                 COC1C(C)COC1=O       2.06159    1.712800    1.067690   3.4836   71.82 -0.2472  0.0019  0.2491  1165.0472  0.158862 -460.198974 -460.189808 -460.188864 -460.233093  32.986 -1833.502859 -1844.637379 -1855.306287 -1705.145893
110039  gdb_110040                 COC1C(C)NCC1=O       2.27387    1.513440    1.073410   2.3294   75.07 -0.2143 -0.0252  0.1890  1188.6634  0.170213 -440.288550 -440.279120 -440.278176 -440.322924  34.538 -1877.441667 -1889.299077 -1900.560981 -1742.507152
110040  gdb_110041                 COC1C(C)OCC1=O       2.30384    1.529890    1.076770   1.2619   71.74 -0.2301 -0.0317  0.1984  1167.1236  0.157363 -460.169090 -460.159785 -460.158840 -460.203360  33.649 -1814.750380 -1825.797676 -1836.465957 -1686.488168
110041  gdb_110042                 COC1C(O)CCC1=O       1.99660    1.720560    1.058440   0.5021   71.69 -0.2340 -0.0341  0.1999  1161.7530  0.158471 -460.178582 -460.169481 -460.168537 -460.212615  33.592 -1820.706696 -1831.882004 -1842.550912 -1692.295764
110042  gdb_110043                 COC1C(O)CNC1=O       2.04761    1.756340    1.065350   1.3338   68.69 -0.2378  0.0116  0.2494  1132.2670  0.148236 -476.249825 -476.240931 -476.239987 -476.283601  32.613 -1716.808148 -1727.224170 -1737.300082 -1594.613321
110043  gdb_110044                 COC1C(O)COC1=N       2.02103    1.782630    1.081510   0.7828   69.58 -0.2624  0.0054  0.2678  1127.8065  0.147945 -476.223620 -476.214844 -476.213899 -476.257256  32.257 -1700.364275 -1710.854343 -1720.929627 -1578.081596
110044  gdb_110045                 COC1C(O)COC1=O       2.04865    1.778920    1.081460   2.2125   64.47 -0.2578 -0.0106  0.2472  1108.5926  0.135654 -496.123303 -496.114595 -496.113650 -496.157025  31.425 -1649.685393 -1659.329579 -1668.811867 -1534.194244
110045  gdb_110046                 OCC1C(O)CCC1=O       2.38943    1.451200    1.051290   4.8867   71.10 -0.2462 -0.0249  0.2214  1168.9692  0.159199 -460.191301 -460.182459 -460.181515 -460.224931  33.435 -1828.687983 -1840.025815 -1850.694723 -1700.024165
110046  gdb_110047                 OCC1C(O)CNC1=O       2.37633    1.519570    1.051710   6.1123   68.32 -0.2472  0.0239  0.2712  1139.4390  0.148917 -476.260665 -476.252013 -476.251069 -476.294001  32.516 -1723.610346 -1734.178225 -1744.254137 -1601.139414
110047  gdb_110048                 OCC1C(O)COC1=N       2.38332    1.516510    1.063930   5.0168   69.20 -0.2477  0.0186  0.2663  1135.2983  0.148584 -476.235137 -476.226608 -476.225664 -476.268372  32.115 -1707.591296 -1718.236359 -1728.312271 -1585.056986
110048  gdb_110049                 OCC1C(O)COC1=O       2.39798    1.528300    1.068560   5.5042   64.16 -0.2606  0.0025  0.2631  1115.4728  0.136332 -496.135644 -496.127204 -496.126260 -496.168877  31.297 -1657.429482 -1667.241840 -1676.724756 -1541.631481
110049  gdb_110050                  CC1CCC(C)C1CO       1.98107    1.447320    0.973090   1.2579   88.19 -0.2596  0.0745  0.3341  1343.3032  0.229272 -389.506793 -389.496457 -389.495513 -389.541764  39.102 -2298.985898 -2314.718804 -2328.945688 -2131.562732
110050  gdb_110051                  CC1CCC(O)C1CO       1.99570    1.546570    0.993710   2.9147   80.26 -0.2487  0.0476  0.2963  1268.5462  0.207184 -425.436309 -425.426947 -425.426002 -425.470332  36.704 -2118.423321 -2132.989687 -2146.029952 -1963.520214
110051  gdb_110052                  CC1COC(C)C1CO       2.03965    1.509780    0.990860   1.8742   81.55 -0.2385  0.0732  0.3117  1284.3251  0.205426 -425.431519 -425.421463 -425.420519 -425.466337  37.419 -2115.417553 -2129.548428 -2142.589320 -1961.013316
110052  gdb_110053                  CC1OCC(O)C1CO       2.35692    1.372380    1.123700   1.9904   73.45 -0.2480  0.0522  0.3001  1180.7321  0.182743 -461.358749 -461.349266 -461.348322 -461.393247  35.534 -1933.420490 -1946.133195 -1957.988095 -1791.930388
110053  gdb_110054                  CCC1C(C)CCC1C       2.06343    1.292430    1.048900   0.1231   94.66 -0.2863  0.0722  0.3585  1375.7905  0.253221 -353.583046 -353.572730 -353.571786 -353.617653  40.096 -2483.168575 -2500.691763 -2516.104640 -2302.402057
110054  gdb_110055                  CCC1C(C)CCC1O       2.15695    1.311630    1.080470   1.5875   87.55 -0.2539  0.0590  0.3129  1312.8737  0.229254 -389.511927 -389.501678 -389.500733 -389.546824  39.092 -2302.207529 -2317.995028 -2332.221285 -2134.737927
110055  gdb_110056                  CCC1C(C)COC1C       2.04469    1.378940    1.052340   1.5460   87.45 -0.2414  0.0695  0.3109  1320.7937  0.229255 -389.507168 -389.497059 -389.496115 -389.541753  38.574 -2299.221214 -2315.096564 -2329.323448 -2131.555829
110056  gdb_110057                  CCC1C(O)COC1C       2.14334    1.428780    1.063060   1.2701   80.99 -0.2450  0.0690  0.3140  1261.8235  0.205723 -425.437826 -425.428004 -425.427060 -425.472820  37.061 -2119.375252 -2133.652964 -2146.693856 -1965.081457
110057  gdb_110058                  CCC1C(O)CCC1O       2.26876    1.322800    1.143140   2.9072   80.84 -0.2445  0.0560  0.3004  1243.2135  0.206462 -425.445309 -425.435639 -425.434695 -425.479888  37.036 -2124.070902 -2138.443995 -2151.484888 -1969.516690
110058  gdb_110059                  COC1C(C)CCC1C       2.03227    1.463260    1.091110   1.0718   88.20 -0.2433  0.0698  0.3131  1287.7576  0.229055 -389.502512 -389.492255 -389.491311 -389.537705  38.542 -2296.299532 -2312.082011 -2326.308895 -2129.015673
110059  gdb_110060                  COC1C(C)CCC1O       1.89730    1.710750    1.022070   1.4964   81.41 -0.2445  0.0645  0.3090  1255.6038  0.205862 -425.433047 -425.423222 -425.422278 -425.468163  36.952 -2116.376386 -2130.652216 -2143.693108 -1962.159147
110060  gdb_110061                  COC1C(C)COC1C       1.90321    1.707940    1.025250   2.1384   82.05 -0.2331  0.0728  0.3059  1262.9260  0.204690 -425.428465 -425.418297 -425.417353 -425.463617  37.162 -2113.501140 -2127.561734 -2140.602626 -1959.306491
110061  gdb_110062                  COC1C(O)CCC1O       1.91361    1.766440    1.041080   1.1656   74.00 -0.2511  0.0554  0.3065  1194.4428  0.182799 -461.359903 -461.350582 -461.349638 -461.394367  35.395 -1934.144635 -1946.958997 -1958.813897 -1792.633198
110062  gdb_110063                  COC1C(O)COC1C       2.31383    1.409630    1.175350   2.8506   74.35 -0.2451  0.0622  0.3073  1174.7279  0.181707 -461.354181 -461.344468 -461.343523 -461.389265  35.399 -1930.554029 -1943.122407 -1954.976679 -1789.431647
110063  gdb_110064                  OCC1C(O)CCC1O       2.36861    1.378810    1.171800   3.3146   73.28 -0.2451  0.0476  0.2927  1160.3027  0.183829 -461.367083 -461.357944 -461.357000 -461.401015  35.247 -1938.650150 -1951.578718 -1963.433618 -1796.804878
110064  gdb_110065               CC1(C)C(CO)C1C=O       1.86017    1.215460    0.915760   3.2421   81.25 -0.2460 -0.0215  0.2245  1378.4394  0.179572 -424.223151 -424.212657 -424.211713 -424.258647  38.044 -1985.007377 -1997.086298 -2008.941198 -1844.399553
110065  gdb_110066               CC1(C)C(CO)N1C=O       1.84357    1.447250    0.955960   4.4785   78.02 -0.2567 -0.0040  0.2526  1300.9094  0.168212 -440.284682 -440.274401 -440.273457 -440.319999  36.842 -1875.014462 -1886.337862 -1897.599766 -1740.671688
110066  gdb_110067               CC1(O)C(CO)C1C=O       1.74926    1.540540    1.093300   3.0102   74.31 -0.2454 -0.0280  0.2175  1197.1312  0.156124 -460.151577 -460.141506 -460.140562 -460.186313  36.681 -1803.760815 -1814.327439 -1824.996347 -1675.791022
110067  gdb_110068               CCC1C(C=O)C1(C)C       1.60580    1.389280    0.944290   3.5036   88.44 -0.2392 -0.0157  0.2235  1410.9989  0.202900 -388.302926 -388.292169 -388.291225 -388.338632  39.362 -2171.400141 -2185.091760 -2198.132652 -2017.809155
110068  gdb_110069               CCC1C(C=O)C1(C)O       1.60135    1.416230    0.944440   2.8061   81.54 -0.2402 -0.0182  0.2220  1363.5394  0.179153 -424.228530 -424.218103 -424.217159 -424.263911  38.186 -1988.382748 -2000.503712 -2012.358612 -1847.702761
110069  gdb_110070               CCC1N(C=O)C1(C)C       2.09509    1.296830    1.018420   3.7420   84.89 -0.2439  0.0102  0.2541  1322.8827  0.191526 -404.362101 -404.351573 -404.350629 -404.397180  38.334 -2059.928814 -2072.874953 -2085.322849 -1912.321755
110070  gdb_110071               CCN1C(C=O)C1(C)C       1.77309    1.545760    1.102390   1.7471   85.73 -0.2273 -0.0325  0.1948  1260.5788  0.190866 -404.340009 -404.329498 -404.328553 -404.375019  38.567 -2046.065886 -2059.022691 -2071.469960 -1898.415528
110071  gdb_110072               COC1C(C=O)C1(C)C       1.67111    1.480670    1.000190   3.0776   82.08 -0.2378 -0.0165  0.2213  1317.3708  0.178949 -424.218343 -424.207858 -424.206914 -424.253632  37.710 -1981.990314 -1994.074882 -2005.929782 -1841.252596
110072  gdb_110073               COC1C(C=O)C1(C)O       1.66100    1.509290    0.999990   2.0193   75.12 -0.2403 -0.0196  0.2207  1271.9995  0.155062 -460.142964 -460.132733 -460.131789 -460.178063  36.633 -1798.356080 -1808.822303 -1819.491211 -1670.614073
110073  gdb_110074                CCC1C(C#C)N1C=O       2.00863    1.370830    1.038010   3.7064   80.19 -0.2522  0.0009  0.2531  1241.8407  0.144773 -401.908419 -401.898741 -401.897796 -401.943262  34.562 -1775.924516 -1785.849826 -1795.925110 -1654.911288
110074  gdb_110075                CCC1C(C#N)N1C=O       2.04580    1.383990    1.054340   5.6403   74.85 -0.2710 -0.0175  0.2535  1208.0062  0.134376 -418.012653 -418.003315 -418.002370 -418.047361  32.549 -1692.728118 -1701.977600 -1711.459889 -1578.007550
110075  gdb_110076                CCC1C(C=O)C1C#C       1.96942    1.244160    0.934940   3.0935   83.46 -0.2437 -0.0243  0.2195  1337.0455  0.156341 -385.858728 -385.848860 -385.847916 -385.893951  35.687 -1893.347138 -1904.042401 -1914.711309 -1766.194989
110076  gdb_110077                CCC1C(C=O)C1C#N       2.00736    1.248120    0.944920   4.2836   78.04 -0.2628 -0.0405  0.2223  1306.9245  0.146012 -401.964818 -401.955298 -401.954354 -401.999901  33.601 -1811.315396 -1821.339852 -1831.415764 -1690.452770
110077  gdb_110078                CCN1C(C=O)C1C#C       1.73797    1.490880    1.013500   2.6954   80.78 -0.2416 -0.0373  0.2043  1251.5174  0.144216 -401.888660 -401.878965 -401.878021 -401.923606  34.887 -1763.525566 -1773.440208 -1783.516120 -1642.576971
110078  gdb_110079                CCN1C(C=O)C1C#N       1.73978    1.513040    1.021990   3.0025   75.34 -0.2613 -0.0545  0.2068  1222.3156  0.133859 -417.992874 -417.983525 -417.982581 -418.027636  32.864 -1680.316617 -1689.559197 -1699.042113 -1565.629935
110079  gdb_110080                CNC1C(C=O)C1C#N       2.04299    1.313400    0.996430   4.9941   75.07 -0.2525 -0.0386  0.2139  1243.0506  0.134811 -418.001645 -417.992291 -417.991347 -418.036451  32.826 -1685.820499 -1695.059941 -1704.542857 -1571.161427
110080  gdb_110081                COC1C(C=O)C1C#C       2.02778    1.346110    1.014710   3.9775   76.79 -0.2419 -0.0232  0.2187  1232.4508  0.132378 -421.770375 -421.760816 -421.759872 -421.805141  33.992 -1701.571602 -1710.683033 -1720.165949 -1587.247620
110081  gdb_110082                COC1C(C=O)C1C#N       2.06318    1.348980    1.023310   4.9262   71.50 -0.2619 -0.0395  0.2224  1205.2427  0.121995 -437.876319 -437.867074 -437.866130 -437.911042  31.941 -1619.448244 -1627.867533 -1636.757453 -1511.474653
110082  gdb_110083                NCC1C(C#N)N1C=N       2.08252    1.386850    1.069750   4.2264   75.67 -0.2561 -0.0039  0.2522  1187.4247  0.136128 -414.155068 -414.145762 -414.144818 -414.189573  32.935 -1621.219702 -1630.488638 -1639.971554 -1506.011560
110083  gdb_110084                OCC1C(C#C)N1C=O       1.82425    1.759450    1.372980   3.9264   72.70 -0.2517  0.0038  0.2556  1033.7149  0.122010 -437.831428 -437.822459 -437.821515 -437.865143  32.551 -1591.278738 -1599.871219 -1608.761139 -1482.672618
110084  gdb_110085                OCC1C(C#N)N1C=N       2.08383    1.429330    1.111830   5.1731   72.04 -0.2562 -0.0033  0.2529  1139.6799  0.123564 -434.034031 -434.024913 -434.023968 -434.068320  32.086 -1557.538834 -1566.037188 -1574.926481 -1448.932714
110085  gdb_110086                OCC1C(C#N)N1C=O       2.05547    1.436540    1.098110   6.3619   67.76 -0.2689 -0.0186  0.2503  1130.1738  0.111115 -453.931264 -453.922242 -453.921298 -453.965618  31.176 -1505.322555 -1512.992597 -1521.289521 -1403.494787
110086  gdb_110087                OCC1C(C=O)C1C#C       2.09637    1.237710    0.957350   2.3688   76.25 -0.2511 -0.0314  0.2197  1262.9306  0.133298 -421.779575 -421.770116 -421.769172 -421.814418  34.114 -1707.344685 -1716.518867 -1726.001783 -1593.069021
110087  gdb_110088                OCC1C(C=O)C1C#N       2.09750    1.245650    0.961240   3.0847   70.89 -0.2693 -0.0471  0.2221  1240.1926  0.122778 -437.884724 -437.875535 -437.874591 -437.919591  32.174 -1624.722457 -1633.176886 -1642.066806 -1516.839228
110088  gdb_110089                CCC1C(C=O)C1C=O       1.73842    1.256040    0.846130   3.5407   79.22 -0.2537 -0.0418  0.2119  1406.0684  0.156568 -423.033934 -423.024136 -423.023192 -423.069479  34.536 -1866.614627 -1877.353188 -1888.022096 -1739.408512
110089  gdb_110090                CCC1C(C=O)N1C=O       2.14099    1.375460    1.120140   4.6045   75.31 -0.2530 -0.0483  0.2047  1187.8225  0.145114 -439.086808 -439.077277 -439.076333 -439.121500  33.303 -1751.189366 -1761.206292 -1771.282204 -1629.825361
110090  gdb_110091                CCN1C(C=O)C1C=O       1.66215    1.605810    1.081220   2.8688   76.01 -0.2466 -0.0637  0.1829  1207.2513  0.144587 -439.065290 -439.055681 -439.054737 -439.100284  33.678 -1737.686628 -1747.654608 -1757.730520 -1616.512130
110091  gdb_110092                COC1C(C=O)C1C=O       1.79795    1.349070    0.908910   4.0358   72.61 -0.2515 -0.0422  0.2093  1302.3254  0.132479 -458.947744 -458.938195 -458.937251 -458.983016  32.885 -1676.196393 -1685.313471 -1694.796387 -1561.933907
110092  gdb_110093                OCC1C(C=O)C1C=O       1.80440    1.333010    1.004760   4.9088   72.50 -0.2444 -0.0317  0.2127  1245.0319  0.133219 -458.954357 -458.944730 -458.943786 -458.989970  33.242 -1680.346110 -1689.414243 -1698.897159 -1566.297605
110093  gdb_110094                OCC1C(C=O)N1C=O       2.11713    1.445960    1.165250   4.3932   67.92 -0.2525 -0.0539  0.1986  1110.8002  0.121657 -475.006031 -474.996683 -474.995739 -475.040693  32.037 -1564.167839 -1572.521866 -1581.411786 -1455.899946
110094  gdb_110095                CC1(C)C(CO)C1CO       2.14112    1.193510    0.975370   3.0950   82.49 -0.2423  0.0603  0.3025  1359.1582  0.204642 -425.411029 -425.400591 -425.399646 -425.445673  39.489 -2102.559893 -2116.451060 -2129.491325 -1948.046470
110095  gdb_110096                CC1(O)C(CO)C1CO       1.69059    1.364120    0.945610   1.7766   75.28 -0.2443  0.0637  0.3080  1338.5632  0.179674 -461.329956 -461.319084 -461.318140 -461.366076  39.372 -1915.352623 -1927.193718 -1939.048618 -1774.880341
110096  gdb_110097                CCC1C(CC)C1(C)C       1.65099    1.260770    0.908670   0.1123   97.22 -0.2488  0.0785  0.3272  1534.1386  0.249694 -353.562490 -353.550760 -353.549815 -353.599226  43.304 -2470.269500 -2486.905391 -2502.317639 -2290.838949
110097  gdb_110098                CCC1C(CC)C1(C)O       1.68564    1.263550    0.903820   1.3779   89.79 -0.2378  0.0754  0.3132  1491.0816  0.226058 -389.488546 -389.477136 -389.476192 -389.524937  42.123 -2287.535741 -2302.594702 -2316.821586 -2121.003638
110098  gdb_110099                CCC1C(CO)C1(C)C       1.76154    1.243570    0.924570   1.8924   89.85 -0.2505  0.0628  0.3133  1462.1055  0.226485 -389.484216 -389.472754 -389.471810 -389.521046  41.940 -2284.818627 -2299.844958 -2314.071842 -2118.562000
110099  gdb_110100                CCC1C(CO)C1(C)O       1.77148    1.253090    0.923390   1.1833   82.59 -0.2434  0.0600  0.3034  1414.9453  0.202642 -425.409749 -425.398547 -425.397603 -425.446433  40.854 -2101.756682 -2115.168432 -2128.209324 -1948.523377
110100  gdb_110101                CCC1C(OC)C1(C)C       1.75564    1.315450    0.961670   0.9040   90.69 -0.2324  0.0783  0.3107  1440.5048  0.225795 -389.477961 -389.466488 -389.465544 -389.514234  41.617 -2280.893559 -2295.912986 -2310.139871 -2114.287409
110101  gdb_110102                CCC1C(OC)C1(C)O       1.72532    1.371570    0.965130   1.8889   83.10 -0.2227  0.0724  0.2951  1389.0466  0.202305 -425.403232 -425.392137 -425.391193 -425.439233  40.351 -2097.667206 -2111.146099 -2124.186991 -1944.005312
110102  gdb_110103                CCN1C(CO)C1(C)C       1.71605    1.348520    0.954180   1.3908   86.91 -0.2160  0.0721  0.2881  1410.0091  0.214442 -405.520912 -405.509608 -405.508664 -405.557295  41.217 -2159.241526 -2173.477823 -2187.111711 -1999.081777
110103  gdb_110104                COC1C(CO)C1(C)C       1.83319    1.307340    0.973370   1.6807   83.37 -0.2433  0.0570  0.3004  1375.4934  0.202537 -425.399345 -425.388168 -425.387224 -425.435298  40.305 -2095.228078 -2108.655516 -2121.696408 -1941.536064
110104  gdb_110105                COC1C(CO)C1(C)O       1.98501    1.287600    0.992200   0.9614   76.08 -0.2359  0.0689  0.3048  1309.8792  0.179201 -461.325426 -461.314728 -461.313784 -461.360610  38.999 -1912.510008 -1924.460289 -1936.315189 -1771.450377
110105  gdb_110106                COC1C(OC)C1(C)C       1.82634    1.392600    1.012910   1.8912   84.62 -0.2183  0.0716  0.2899  1355.0022  0.201559 -425.388435 -425.377047 -425.376103 -425.425356  40.032 -2088.381955 -2101.676988 -2114.717880 -1935.297369
110106  gdb_110107                COC1C(OC)C1(C)O       1.76365    1.502980    1.034920   0.2386   76.50 -0.2296  0.0747  0.3043  1284.5300  0.178210 -461.314383 -461.303512 -461.302568 -461.349963  38.780 -1905.580426 -1917.422148 -1929.277048 -1764.769289
110107  gdb_110108                 CCC1C(C#C)N1CC       2.15759    1.212770    0.936790   1.1102   89.36 -0.2208  0.0354  0.2561  1393.8293  0.191484 -367.155959 -367.145383 -367.144439 -367.191841  38.674 -2067.248707 -2080.165352 -2092.613248 -1920.401561
110108  gdb_110109                 CCC1C(C#N)N1CC       1.82973    1.355140    0.966060   3.1394   84.09 -0.2447  0.0159  0.2606  1349.9695  0.181329 -383.262364 -383.252196 -383.251251 -383.297877  36.547 -1985.414631 -1997.698119 -2009.552392 -1844.713308
110109  gdb_110110                 CCC1C(CC)C1C#C       2.13259    1.167240    0.914890   0.7473   92.35 -0.2373  0.0498  0.2871  1438.2645  0.203532 -351.122438 -351.111739 -351.110795 -351.158354  39.484 -2194.818149 -2208.546791 -2221.587683 -2041.614964
110110  gdb_110111                 CCC1C(CC)C1C#N       2.18507    1.168300    0.923760   4.0227   86.93 -0.2784  0.0319  0.3103  1409.3879  0.193377 -367.231350 -367.221017 -367.220072 -367.267155  37.291 -2114.557238 -2127.626368 -2140.073636 -1967.661774
110111  gdb_110112                 CCC1C(CO)C1C#C       2.20492    1.186900    0.936590   1.7122   84.94 -0.2476  0.0400  0.2876  1360.5650  0.180513 -387.044355 -387.034039 -387.033094 -387.079941  37.918 -2009.487131 -2021.678376 -2033.532648 -1869.191806
110112  gdb_110113                 CCC1C(CO)C1C#N       2.24048    1.181360    0.938420   3.7786   79.56 -0.2735  0.0227  0.2961  1340.5230  0.170169 -403.152147 -403.142125 -403.141180 -403.187761  35.875 -1928.523410 -1940.009962 -1951.271238 -1794.623029
110113  gdb_110114                 CCC1C(OC)C1C#C       2.11505    1.288140    0.993750   1.0313   85.88 -0.2278  0.0484  0.2762  1326.2049  0.179592 -387.035496 -387.025114 -387.024170 -387.070871  37.787 -2003.928029 -2016.077858 -2027.932758 -1863.500300
110114  gdb_110115                 CCC1C(OC)C1C#N       2.16308    1.288850    1.002640   4.0198   80.54 -0.2580  0.0300  0.2880  1298.9919  0.169392 -403.144236 -403.134202 -403.133258 -403.179547  35.626 -1923.559186 -1935.038208 -1946.300112 -1789.468670
110115  gdb_110116                 CCN1C(CO)C1C#C       1.79881    1.386390    0.990300   1.1463   82.48 -0.2267  0.0291  0.2558  1305.9594  0.168243 -403.075334 -403.065097 -403.064152 -403.110804  37.285 -1880.322561 -1891.674199 -1902.935475 -1746.331819
110116  gdb_110117                 CCN1C(CO)C1C#N       1.92537    1.350960    0.991830   2.4156   76.64 -0.2489  0.0067  0.2556  1277.8143  0.157981 -419.181444 -419.171529 -419.170585 -419.217031  35.195 -1798.303370 -1808.967885 -1819.636793 -1670.763420
110117  gdb_110118                 CNC1C(CO)C1C#N       2.00574    1.327660    1.034340   3.5019   76.54 -0.2312  0.0165  0.2477  1251.0510  0.158789 -419.186329 -419.176481 -419.175537 -419.221460  35.262 -1801.368751 -1812.075310 -1822.744218 -1673.542658
110118  gdb_110119                 CNC1C(NC)C1C#N       1.76868    1.437220    1.028650   4.0574   81.50 -0.2078  0.0237  0.2315  1282.9812  0.170003 -399.298303 -399.287911 -399.286967 -399.335069  36.546 -1859.362505 -1870.616252 -1881.878156 -1725.824825
110119  gdb_110120                 CNC1C(OC)C1C#N       1.95443    1.419600    1.064430   4.2099   77.66 -0.2251  0.0261  0.2512  1239.0612  0.158050 -419.177895 -419.167934 -419.166990 -419.213219  34.999 -1796.076340 -1806.711990 -1817.380898 -1668.371356
110120  gdb_110121                 COC1C(CO)C1C#C       2.17749    1.322140    1.026550   2.5637   78.45 -0.2377  0.0379  0.2756  1244.9999  0.156603 -422.957514 -422.947527 -422.946583 -422.992539  36.185 -1818.660389 -1829.280351 -1839.949259 -1691.127970
110121  gdb_110122                 COC1C(CO)C1C#N       2.22061    1.316910    1.031770   4.2013   73.11 -0.2659  0.0201  0.2861  1222.9738  0.146240 -439.065145 -439.055441 -439.054497 -439.100239  34.167 -1737.595639 -1747.504006 -1757.579918 -1616.483892
110122  gdb_110123                 COC1C(OC)C1C#C       2.14482    1.379100    1.045650   1.5642   79.67 -0.2220  0.0471  0.2692  1245.4043  0.155496 -422.942550 -422.932420 -422.931476 -422.977643  36.123 -1809.270344 -1819.800573 -1830.469481 -1681.780596
110123  gdb_110124                 COC1C(OC)C1C#N       2.18757    1.379900    1.053930   4.1458   74.41 -0.2508  0.0289  0.2797  1219.7095  0.145206 -439.051117 -439.041310 -439.040366 -439.086199  34.021 -1728.792943 -1738.636676 -1748.712588 -1607.673665
110124  gdb_110125                 OCC1C(CO)C1C#C       2.23700    1.208120    0.949900   0.9251   77.60 -0.2565  0.0316  0.2882  1290.9020  0.157333 -422.965712 -422.955698 -422.954754 -423.001125  36.506 -1823.804708 -1834.407727 -1845.076635 -1696.515762
110125  gdb_110126                 OCC1C(CO)C1C#N       2.26096    1.190260    0.942730   2.7256   72.33 -0.2804  0.0148  0.2952  1281.1478  0.146810 -439.072557 -439.062795 -439.061851 -439.108068  34.563 -1742.246736 -1752.118707 -1762.194619 -1621.396660
110126  gdb_110127                 CCC1C(C=O)N1CC       2.37226    1.177830    0.992660   1.4986   84.89 -0.2284 -0.0339  0.1945  1351.7151  0.191888 -404.334216 -404.323823 -404.322879 -404.369917  37.337 -2042.430726 -2055.461578 -2067.909474 -1895.213977
110127  gdb_110128                 CCC1C(CC)C1C=O       1.72629    1.213200    0.830420   3.4698   87.97 -0.2405 -0.0158  0.2247  1511.3786  0.203731 -388.298650 -388.287996 -388.287052 -388.335020  38.305 -2168.716912 -2182.473164 -2195.514056 -2015.542593
110128  gdb_110129                 CCC1C(CC)N1C=O       2.30570    1.139620    0.894370   3.7028   84.78 -0.2444  0.0102  0.2546  1425.7952  0.192540 -404.355502 -404.345145 -404.344200 -404.391069  37.114 -2055.787882 -2068.841325 -2081.288593 -1908.487047
110129  gdb_110130                 CCC1C(CO)C1C=O       1.85126    1.204240    0.850430   3.0721   80.48 -0.2483 -0.0275  0.2208  1435.5432  0.180502 -424.219007 -424.208643 -424.207699 -424.255126  36.931 -1982.406980 -1994.567477 -2006.422377 -1842.190094
110130  gdb_110131                 CCC1C(CO)N1C=O       2.51608    1.147160    0.926980   4.6654   77.34 -0.2541 -0.0068  0.2473  1338.1593  0.170168 -440.281735 -440.272157 -440.271212 -440.316267  34.810 -1873.165193 -1884.929732 -1896.191008 -1738.329824
110131  gdb_110132                 CCC1C(OC)C1C=O       1.82608    1.320780    0.915160   3.0034   81.30 -0.2389 -0.0174  0.2215  1381.1716  0.179889 -424.213820 -424.203499 -424.202555 -424.249629  36.553 -1979.152091 -1991.339571 -2003.194471 -1838.740677
110132  gdb_110133                 CCN1C(CO)C1C=O       1.92170    1.402820    1.080140   1.3134   78.17 -0.2304 -0.0394  0.1909  1235.4311  0.168546 -440.253040 -440.242947 -440.242002 -440.288097  36.083 -1855.158822 -1866.600194 -1877.861471 -1720.652896
110133  gdb_110134                 COC1C(CO)C1C=O       1.84257    1.324990    0.915620   3.1785   74.02 -0.2467 -0.0288  0.2179  1328.0498  0.156538 -460.133914 -460.123827 -460.122883 -460.169673  35.253 -1792.677124 -1803.233708 -1813.902616 -1665.349273
110134  gdb_110135                 COC1C(OC)C1C=O       1.86285    1.404260    0.956590   2.5785   75.01 -0.2391 -0.0186  0.2205  1301.6432  0.155692 -460.123132 -460.113031 -460.112087 -460.158746  34.935 -1785.911322 -1796.459121 -1807.128029 -1658.492482
110135  gdb_110136                 OCC1C(CO)C1C=O       1.87446    1.340250    1.038160   4.8182   73.25 -0.2498 -0.0277  0.2222  1247.7942  0.157318 -460.140235 -460.130167 -460.129223 -460.175981  35.471 -1796.643608 -1807.212115 -1817.881023 -1669.307599
110136  gdb_110137                 OCC1C(CO)N1C=O       1.99123    1.184030    0.802300   2.3861   70.92 -0.2655 -0.0149  0.2505  1401.6680  0.145764 -476.199569 -476.189653 -476.188709 -476.235449  34.394 -1685.272056 -1695.046764 -1705.122676 -1564.397507
110137  gdb_110138                  CCC1C(CC)C1CC       1.38250    1.381480    0.806320   0.0370   96.83 -0.2564  0.0787  0.3351  1630.1518  0.250819 -353.558585 -353.547054 -353.546110 -353.595859  42.089 -2467.819077 -2484.579842 -2499.992718 -2288.726126
110138  gdb_110139                  CCC1C(CC)C1CO       1.40799    1.389340    0.816800   1.8143   89.31 -0.2540  0.0679  0.3219  1560.9733  0.227662 -389.479932 -389.468703 -389.467759 -389.516780  40.742 -2282.130379 -2297.302919 -2311.529803 -2115.885047
110139  gdb_110140                  CCC1C(CC)C1OC       1.99367    1.146410    0.855020   0.9875   90.45 -0.2336  0.0760  0.3096  1531.5168  0.226886 -389.473898 -389.462634 -389.461689 -389.510783  40.384 -2278.343989 -2293.494567 -2307.720823 -2112.121875
110140  gdb_110141                  CCC1C(CO)C1CO       2.25588    1.085970    0.864480   3.1039   82.17 -0.2435  0.0600  0.3035  1453.6759  0.205632 -425.406924 -425.396634 -425.395690 -425.442118  38.343 -2099.983969 -2113.968007 -2127.008899 -1945.815675
110141  gdb_110142                  CCC1C(CO)C1OC       2.18547    1.136210    0.880130   1.0625   83.34 -0.2352  0.0719  0.3071  1447.1172  0.203828 -425.396119 -425.385258 -425.384313 -425.432365  38.964 -2093.203734 -2106.829465 -2119.869729 -1939.695580
110142  gdb_110143                  CCC1C(CO)N1CC       2.08353    1.127890    0.847420   2.6722   86.93 -0.2126  0.0661  0.2787  1501.6235  0.215537 -405.514325 -405.503296 -405.502351 -405.550807  39.939 -2155.108124 -2169.516986 -2183.150247 -1995.010498
110143  gdb_110144                  CCC1C(OC)C1OC       1.95982    1.267750    0.923310   1.4812   83.78 -0.2262  0.0714  0.2975  1417.9054  0.202938 -425.384901 -425.373958 -425.373014 -425.421166  38.685 -2086.164338 -2099.738613 -2112.779505 -1932.668107
110144  gdb_110145                  CCN1C(CO)C1CO       1.97013    1.168220    0.852680   1.0491   79.54 -0.2263  0.0520  0.2782  1437.9883  0.191911 -441.434817 -441.423934 -441.422990 -441.471359  38.812 -1968.882906 -1981.605651 -1994.053547 -1821.937869
110145  gdb_110146                  COC1C(CO)C1CO       2.09961    1.191610    0.899440   2.4826   75.49 -0.2548  0.0486  0.3034  1367.1118  0.180774 -461.317682 -461.307159 -461.306215 -461.353688  37.396 -1907.650578 -1919.710673 -1931.565573 -1767.106760
110146  gdb_110147                  COC1C(CO)C1OC       2.00590    1.273180    0.933010   2.7316   76.40 -0.2351  0.0521  0.2872  1353.7623  0.179463 -461.306159 -461.295373 -461.294429 -461.342506  37.480 -1900.419792 -1912.314852 -1924.169752 -1760.089954
110147  gdb_110148                  COC1C(OC)C1OC       1.66079    1.659700    1.037320   1.1740   77.11 -0.2333  0.0657  0.2990  1281.8225  0.179130 -461.293494 -461.282862 -461.281917 -461.329337  36.919 -1892.472390 -1904.464087 -1916.318360 -1751.826288
110148  gdb_110149                  OCC1C(CO)C1CO       1.48442    1.483790    0.909420   4.0210   74.96 -0.2580  0.0601  0.3181  1364.8952  0.181188 -461.320884 -461.310179 -461.309235 -461.357443  37.997 -1909.659862 -1921.605750 -1933.460651 -1769.463056
110149  gdb_110150                CCC1C(CC1=O)C#C       2.40293    1.169200    0.846700   1.9780   83.11 -0.2419 -0.0241  0.2178  1379.2501  0.156474 -385.872475 -385.862884 -385.861939 -385.907316  35.232 -1901.973504 -1912.842587 -1923.510868 -1774.581647
110150  gdb_110151                CCC1C(CC1=O)C#N       2.41163    1.170750    0.849480   2.2036   77.82 -0.2605 -0.0407  0.2198  1350.7463  0.146256 -401.979600 -401.970377 -401.969433 -402.014306  33.098 -1820.591234 -1830.802061 -1840.877973 -1699.492037
110151  gdb_110152                CCC1C(NC1=O)C#C       2.54663    1.150820    0.876970   3.1230   79.83 -0.2477  0.0228  0.2705  1343.5085  0.145833 -401.941063 -401.931544 -401.930599 -401.975935  34.472 -1796.408920 -1806.434004 -1816.509288 -1675.413889
110152  gdb_110153                CCC1C(OC1=N)C#C       2.54379    1.166810    0.882870   2.2891   80.68 -0.2672  0.0087  0.2759  1339.6978  0.145907 -401.917509 -401.908249 -401.907304 -401.951941  33.872 -1781.628573 -1791.816181 -1801.891466 -1660.357439
110153  gdb_110154                CCC1C(OC1=N)C#N       2.54910    1.170420    0.885910   3.1260   75.26 -0.2897 -0.0131  0.2766  1311.5753  0.135462 -418.020799 -418.011878 -418.010934 -418.055059  31.899 -1697.839806 -1707.350960 -1716.833876 -1582.838114
110154  gdb_110155                CCC1C(OC1=O)C#C       2.58729    1.165220    0.887020   3.8940   75.44 -0.2711  0.0035  0.2746  1318.2379  0.133910 -421.821655 -421.812541 -421.811597 -421.856030  32.831 -1733.750264 -1743.140936 -1752.623852 -1619.180925
110155  gdb_110156                CCC1C(OC1=O)C#N       2.58767    1.169910    0.889410   4.0578   70.19 -0.2949 -0.0184  0.2765  1290.6747  0.123469 -437.924071 -437.915302 -437.914357 -437.958259  30.857 -1649.413054 -1658.131037 -1667.020329 -1541.103746
110156  gdb_110157                CCN1C(CC1=O)C#C       1.91218    1.482090    0.962100   3.3672   80.20 -0.2480  0.0237  0.2717  1264.4663  0.145951 -401.940704 -401.931255 -401.930311 -401.975805  33.900 -1796.183644 -1806.252654 -1816.328566 -1675.332313
110157  gdb_110158                CCN1C(CC1=O)C#N       1.92040    1.487020    0.963740   3.0190   75.09 -0.2678  0.0027  0.2706  1239.3253  0.135530 -418.045758 -418.036635 -418.035691 -418.080775  31.912 -1713.501803 -1722.886200 -1732.369116 -1598.975136
110158  gdb_110159                CNC1C(CC1=O)C#N       2.49446    1.204070    0.865940   1.5670   74.71 -0.2398 -0.0433  0.1965  1305.9737  0.134941 -418.012589 -418.003482 -418.002538 -418.047097  32.402 -1692.687957 -1702.082394 -1711.565310 -1577.841888
110159  gdb_110160                CNC1C(NC1=N)C#N       2.62669    1.188240    0.883530   2.5689   76.62 -0.2400  0.0037  0.2436  1295.8319  0.136430 -414.173206 -414.164152 -414.163208 -414.207364  32.607 -1632.601460 -1642.028528 -1651.511444 -1517.175572
110160  gdb_110161                CNC1C(OC1=N)C#C       2.63613    1.198500    0.902650   2.6718   77.66 -0.2365  0.0064  0.2429  1294.2172  0.134670 -417.949952 -417.940837 -417.939892 -417.984196  33.104 -1653.382676 -1662.772093 -1672.254382 -1538.370944
110161  gdb_110162                CNC1C(OC1=N)C#N       2.65011    1.201610    0.905930   2.8477   72.26 -0.2519 -0.0154  0.2365  1265.7667  0.124213 -434.052959 -434.044183 -434.043239 -434.087016  31.147 -1569.416324 -1578.129287 -1587.019207 -1460.664622
110162  gdb_110163                CNC1C(OC1=O)C#C       2.67550    1.197880    0.905180   4.3585   72.38 -0.2431  0.0010  0.2441  1273.8715  0.122664 -437.853512 -437.844539 -437.843595 -437.887698  32.078 -1605.136647 -1613.726617 -1622.616537 -1496.826083
110163  gdb_110164                CNC1C(OC1=O)C#N       2.68525    1.202040    0.907740   4.0343   67.16 -0.2596 -0.0203  0.2393  1245.9751  0.112187 -453.955621 -453.946977 -453.946033 -453.989643  30.135 -1520.606792 -1528.514033 -1536.810957 -1418.570691
110164  gdb_110165                COC1C(CC1=O)C#C       2.43415    1.239440    0.874960   1.5298   76.56 -0.2324 -0.0334  0.1990  1305.4113  0.132448 -421.782622 -421.773222 -421.772278 -421.817340  33.681 -1709.256705 -1718.467909 -1727.950826 -1594.902602
110165  gdb_110166                COC1C(CC1=O)C#N       2.41850    1.247490    0.877620   2.0826   71.40 -0.2500 -0.0501  0.1999  1277.6009  0.122217 -437.889208 -437.880180 -437.879236 -437.923757  31.561 -1627.536208 -1636.091666 -1644.981586 -1519.453430
110166  gdb_110167                COC1C(NC1=N)C#C       2.57190    1.220090    0.891460   1.7649   78.55 -0.2388  0.0243  0.2631  1296.1248  0.134041 -417.945218 -417.935893 -417.934948 -417.979566  33.801 -1650.412048 -1659.669689 -1669.151977 -1535.465577
110167  gdb_110168                COC1C(NC1=N)C#N       2.56135    1.227190    0.894540   2.9629   73.17 -0.2573  0.0044  0.2617  1267.7436  0.123668 -434.050580 -434.041599 -434.040655 -434.084780  31.779 -1567.923480 -1576.507803 -1585.397723 -1459.261512
110168  gdb_110169                COC1C(NC1=O)C#C       2.55627    1.220270    0.901850   2.3602   73.32 -0.2371  0.0166  0.2537  1273.6271  0.121873 -437.850778 -437.841494 -437.840550 -437.885411  32.847 -1603.421037 -1611.815852 -1620.705772 -1495.390970
110169  gdb_110170                COC1C(OC1=N)C#C       2.56779    1.237600    0.912300   1.6267   74.18 -0.2587  0.0058  0.2646  1266.8281  0.121850 -437.827297 -437.818238 -437.817294 -437.861626  32.303 -1588.686498 -1597.222503 -1606.112423 -1480.465668
110170  gdb_110171                COC1C(OC1=N)C#N       2.55480    1.245040    0.914520   2.8382   68.84 -0.2769 -0.0162  0.2608  1240.0316  0.111356 -453.929898 -453.921162 -453.920218 -453.964102  30.363 -1504.465378 -1512.314888 -1520.611812 -1402.543483
110171  gdb_110172                COC1C(OC1=O)C#C       2.56610    1.241720    0.913490   3.3848   68.96 -0.2580 -0.0080  0.2499  1248.3203  0.109818 -457.729929 -457.721000 -457.720056 -457.764269  31.288 -1539.858140 -1547.587169 -1555.884093 -1438.381777
110172  gdb_110173                COC1C(OC1=O)C#N       2.53405    1.252730    0.914650   3.5766   63.81 -0.2784 -0.0281  0.2503  1222.6954  0.099317 -473.831638 -473.823029 -473.822085 -473.865865  29.358 -1455.077282 -1462.117933 -1469.821861 -1359.907384
110173  gdb_110174        [NH3+]CC1C([N-]C1=O)C#N       1.63141    1.170420    1.000460   2.5312   74.45 -0.2741 -0.0251  0.2490  1337.7658  0.119624 -434.087199 -434.075415 -434.074471 -434.125851  38.061 -1590.902232 -1597.727648 -1606.617568 -1485.033934
110174  gdb_110175                OCC1C(CC1=O)C#C       2.69794    1.137360    0.855850   2.7354   75.84 -0.2549 -0.0367  0.2182  1314.5290  0.133620 -421.794625 -421.785555 -421.784611 -421.828846  33.384 -1716.788695 -1726.206978 -1735.689894 -1602.122721
110175  gdb_110176                OCC1C(CC1=O)C#N       2.69317    1.140800    0.858510   2.5119   70.66 -0.2725 -0.0530  0.2195  1286.1617  0.123343 -437.900788 -437.892074 -437.891130 -437.934861  31.298 -1634.802762 -1643.555258 -1652.445178 -1526.421290
110176  gdb_110177                OCC1C(NC1=O)C#C       2.84163    1.131400    0.883320   3.9361   72.52 -0.2603  0.0152  0.2755  1278.0615  0.123064 -437.863042 -437.854119 -437.853175 -437.897071  32.528 -1611.116807 -1619.738153 -1628.628073 -1502.707725
110177  gdb_110178                OCC1C(OC1=N)C#C       2.86258    1.143550    0.894130   2.5830   73.59 -0.2691  0.0001  0.2692  1270.4413  0.123094 -437.840210 -437.831511 -437.830567 -437.873959  31.949 -1596.789522 -1605.551430 -1614.441350 -1488.204737
110178  gdb_110179                OCC1C(OC1=N)C#N       2.85149    1.148200    0.896620   2.5138   68.25 -0.2858 -0.0217  0.2641  1243.1513  0.112588 -453.942327 -453.933948 -453.933004 -453.975936  30.027 -1512.264687 -1520.338218 -1528.635142 -1409.969425
110179  gdb_110180                OCC1C(OC1=O)C#C       2.82989    1.149990    0.896750   3.3919   68.30 -0.2801 -0.0063  0.2739  1252.8480  0.110886 -457.742349 -457.733692 -457.732748 -457.776218  31.128 -1547.651802 -1555.551513 -1563.848437 -1445.879882
110180  gdb_110181                OCC1C(OC1=O)C#N       2.80256    1.156210    0.897980   2.8522   63.15 -0.2995 -0.0268  0.2727  1227.0260  0.100340 -473.843683 -473.835330 -473.834386 -473.877438  29.239 -1462.635628 -1469.836921 -1477.540849 -1367.169546
110181  gdb_110182                CCC1C(CC1=O)C=O       2.36131    1.126710    0.809390   0.6518   78.62 -0.2537 -0.0328  0.2209  1408.1641  0.156407 -423.050745 -423.041171 -423.040227 -423.086110  34.023 -1877.163681 -1888.042804 -1898.711712 -1749.844615
110182  gdb_110183                CCC1C(NC1=O)C=O       2.69692    1.125520    0.890620   3.7567   74.16 -0.2537 -0.0396  0.2140  1326.2110  0.145947 -439.119751 -439.110364 -439.109419 -439.154664  33.119 -1771.861395 -1781.968683 -1792.043967 -1650.636069
110183  gdb_110184                CCC1C(OC1=N)C=O       2.68325    1.139750    0.897340   3.4783   74.83 -0.2630 -0.0404  0.2226  1322.7839  0.145843 -439.093405 -439.084186 -439.083241 -439.128200  32.622 -1755.329043 -1765.541752 -1775.617037 -1634.029671
110184  gdb_110185                CCC1C(OC1=O)C=O       2.41935    1.168590    0.850060   2.1948   69.96 -0.2739 -0.0520  0.2219  1337.6303  0.133717 -458.999663 -458.990511 -458.989567 -459.034572  31.834 -1708.776033 -1718.142232 -1727.625148 -1594.285761
110185  gdb_110186                CCC1N(CC1=O)C=O       1.86484    1.466900    0.864570   2.6705   75.23 -0.2582 -0.0435  0.2147  1316.3739  0.145711 -439.114008 -439.104723 -439.103778 -439.148918  32.763 -1768.257611 -1778.428904 -1788.504189 -1647.030402
110186  gdb_110187                CCN1C(CC1=O)C=O       2.02080    1.338890    0.898760   1.3926   75.30 -0.2509 -0.0433  0.2076  1304.9494  0.145783 -439.118981 -439.109527 -439.108583 -439.154671  32.863 -1771.378213 -1781.443458 -1791.519370 -1650.640462
110187  gdb_110188                CNC1C(OC1=N)C=O       2.40829    1.230990    0.875580   0.5999   71.65 -0.2427 -0.0494  0.1933  1302.9534  0.134277 -455.127765 -455.118535 -455.117591 -455.162877  32.155 -1628.286081 -1637.602707 -1647.085623 -1513.563003
110188  gdb_110189                CNC1C(OC1=O)C=O       2.43598    1.224360    0.873480   2.4164   66.73 -0.2499 -0.0547  0.1952  1286.7731  0.122241 -475.031200 -475.022100 -475.021156 -475.066270  31.158 -1579.961613 -1588.471263 -1597.361183 -1471.949744
110189  gdb_110190                COC1C(CC1=O)C=O       2.50674    1.204510    0.889380   1.8346   71.69 -0.2376 -0.0361  0.2015  1289.9475  0.132533 -458.962077 -458.952723 -458.951779 -458.997240  32.332 -1685.190480 -1694.429922 -1703.912838 -1570.859595
110190  gdb_110191                COC1C(NC1=N)C=O       2.45707    1.207600    0.858280   2.0388   73.39 -0.2489 -0.0392  0.2097  1315.0225  0.133947 -455.123582 -455.114278 -455.113334 -455.158472  32.639 -1625.661211 -1634.931401 -1644.414317 -1510.798826
110191  gdb_110192                COC1C(NC1=O)C=O       2.65581    1.192490    0.907190   2.7114   67.94 -0.2438 -0.0422  0.2016  1262.4660  0.121852 -475.029688 -475.020447 -475.019503 -475.064625  31.621 -1579.012819 -1587.433990 -1596.323910 -1470.917492
110192  gdb_110193                COC1C(OC1=N)C=O       2.39449    1.249830    0.878220   1.3402   68.62 -0.2667 -0.0502  0.2165  1282.9732  0.121539 -475.004405 -474.995270 -474.994326 -475.039440  31.334 -1563.147509 -1571.635196 -1580.525116 -1455.113677
110193  gdb_110194                OCC1C(CC1=O)C=O       2.63238    1.095300    0.816120   1.6534   71.39 -0.2645 -0.0425  0.2221  1345.1553  0.133575 -458.972526 -458.963476 -458.962531 -459.007219  32.205 -1691.747321 -1701.177527 -1710.659815 -1577.121507
110194  gdb_110195                OCC1C(NC1=O)C=O       2.94308    1.113180    0.892570   3.5501   67.07 -0.2670 -0.0453  0.2217  1263.1925  0.122880 -475.041654 -475.032688 -475.031744 -475.076207  31.420 -1586.521592 -1595.115328 -1604.005248 -1478.185301
110195  gdb_110196                OCC1C(OC1=N)C=O       2.96363    1.128600    0.907380   2.6302   67.83 -0.2696 -0.0467  0.2228  1252.5419  0.122920 -475.016112 -475.007410 -475.006466 -475.050336  30.761 -1570.493757 -1579.253155 -1588.143075 -1461.951015
110196  gdb_110197                OCC1C(OC1=O)C=O       2.91635    1.140570    0.915850   3.9792   62.82 -0.2787 -0.0527  0.2260  1231.2621  0.110707 -494.917790 -494.909110 -494.908166 -494.952214  29.955 -1521.066756 -1528.951406 -1537.248330 -1419.387080
110197  gdb_110198                OCC1N(CC1=O)C=O       2.39651    1.293770    0.980760   2.1008   67.63 -0.2662 -0.0465  0.2197  1193.7816  0.122485 -475.035114 -475.026250 -475.025306 -475.069422  31.209 -1582.417683 -1591.075425 -1599.965345 -1473.927652
110198  gdb_110199              CC12CC(C)(C1)C2CO       2.12779    1.487080    1.044550   1.3784   87.16 -0.2609  0.0740  0.3349  1262.8488  0.204608 -388.248387 -388.238596 -388.237652 -388.282605  37.559 -2137.176427 -2151.474220 -2164.515112 -1982.651709
110199  gdb_110200              CC12CC(C)(O1)C2CO       2.23899    1.527260    1.083590   1.3378   79.75 -0.2282  0.0727  0.3009  1200.4170  0.179906 -424.171300 -424.161596 -424.160652 -424.205358  36.668 -1952.470408 -1965.045061 -1976.899961 -1810.960226
110200  gdb_110201              CC12CC(O)(C1)C2CO       2.27905    1.475410    1.067970   3.0870   79.09 -0.2508  0.0687  0.3194  1201.2674  0.181787 -424.177699 -424.168453 -424.167509 -424.211271  35.947 -1956.485838 -1969.347890 -1981.202790 -1814.670687
110201  gdb_110202              CCC1C2(C)CC1(C)C2       2.02093    1.479660    1.023780   0.1083   94.13 -0.2763  0.0863  0.3626  1332.0493  0.228085 -352.327825 -352.317848 -352.316903 -352.362076  38.841 -2323.357720 -2339.316529 -2353.542786 -2155.738771
110202  gdb_110203              CCC1C2(C)CC1(C)O2       2.10565    1.463760    1.032140   1.8001   86.64 -0.2252  0.0823  0.3075  1295.0387  0.203228 -388.248142 -388.238146 -388.237202 -388.282655  38.028 -2137.022688 -2151.191841 -2164.232733 -1982.683084
110203  gdb_110204              CCC1C2(C)CC1(O)C2       2.03843    1.503590    1.035830   1.2551   86.46 -0.2529  0.0811  0.3340  1277.0461  0.204575 -388.254968 -388.245265 -388.244321 -388.289065  37.661 -2141.306064 -2155.659077 -2168.699969 -1986.705417
110204  gdb_110205              CCC1C2(O)CC1(O)C2       2.15125    1.505430    1.057920   2.3833   79.01 -0.2436  0.0698  0.3135  1216.8908  0.181153 -424.179337 -424.169956 -424.169011 -424.213110  36.427 -1957.513698 -1970.291036 -1982.145309 -1815.824676
110205  gdb_110206              COC1C2(C)CC1(C)C2       2.01197    1.628300    1.080710   0.9793   87.56 -0.2409  0.0867  0.3276  1248.6340  0.204154 -388.248094 -388.238291 -388.237347 -388.282280  37.207 -2136.992567 -2151.282830 -2164.323722 -1982.447768
110206  gdb_110207              COC1C2(C)CC1(C)O2       2.07979    1.603000    1.085500   1.6090   80.27 -0.2299  0.0804  0.3103  1216.2769  0.179318 -424.167285 -424.157520 -424.156576 -424.201527  36.363 -1949.950960 -1962.487334 -1974.342234 -1808.556239
110207  gdb_110208              COC1C2(C)CC1(O)C2       2.12911    1.628210    1.106090   1.1657   79.92 -0.2428  0.0780  0.3208  1186.3936  0.180784 -424.175353 -424.165885 -424.164941 -424.209151  35.962 -1955.013702 -1967.736447 -1979.591347 -1813.340368
110208  gdb_110209              COC1C2(O)CC1(O)C2       2.16893    1.633210    1.113900   1.2026   72.07 -0.2458  0.0681  0.3139  1136.0159  0.157286 -460.099246 -460.090105 -460.089161 -460.132805  34.731 -1770.922642 -1782.072849 -1792.741757 -1642.214271
110209  gdb_110210              OCC1C2(O)CC1(O)C2       2.29355    1.500880    1.079830   4.1869   71.52 -0.2519  0.0597  0.3116  1146.8387  0.158308 -460.100890 -460.091976 -460.091032 -460.134147  34.729 -1771.954267 -1783.246919 -1793.915827 -1643.056388
110210  gdb_110211                CC12CCC1(C)C2CO       2.23580    1.308000    1.125780   1.4798   87.02 -0.2339  0.0747  0.3086  1258.9723  0.204223 -388.266144 -388.255957 -388.255012 -388.300797  38.185 -2148.319105 -2162.368404 -2175.408668 -1994.067352
110211  gdb_110212                CC12CCC1(O)C2CO       2.40280    1.376700    1.149740   2.2907   79.40 -0.2230  0.0588  0.2818  1184.9550  0.181788 -424.195748 -424.186399 -424.185455 -424.229363  35.974 -1967.811748 -1980.609167 -1992.464067 -1826.023580
110212  gdb_110213                CC12COC1(C)C2CO       2.28249    1.339420    1.116460   1.7730   79.43 -0.2246  0.0702  0.2948  1216.9518  0.180194 -424.185048 -424.175056 -424.174112 -424.219676  36.717 -1961.097402 -1973.491332 -1985.346232 -1819.944900
110213  gdb_110214                CC12OCC1(O)C2CO       2.51747    1.372300    1.143370   2.1910   72.27 -0.2189  0.0526  0.2715  1146.2999  0.157784 -460.111978 -460.102932 -460.101988 -460.145312  34.446 -1778.912086 -1790.121907 -1800.790815 -1650.062526
110214  gdb_110215                CCC1C2(C)CCC12C       2.04309    1.267450    1.176000   0.2201   93.71 -0.2309  0.0842  0.3151  1322.9348  0.227809 -352.347195 -352.336852 -352.335908 -352.381970  39.396 -2335.512569 -2351.241710 -2365.468594 -2168.222435
110215  gdb_110216                CCC1C2(C)CCC12O       2.09628    1.265420    1.186900   1.1758   86.38 -0.2330  0.0723  0.3053  1278.1091  0.204211 -388.270692 -388.260585 -388.259640 -388.305285  38.267 -2151.173016 -2165.272515 -2178.312780 -1996.883613
110216  gdb_110217                CCC1C2(C)COC12C       2.11042    1.286470    1.173160   1.6449   86.62 -0.2228  0.0832  0.3060  1285.1503  0.203763 -388.266898 -388.256734 -388.255789 -388.301695  37.888 -2148.792246 -2162.855978 -2175.896243 -1994.630855
110217  gdb_110218                CCC1C2(O)COC12C       2.17360    1.319400    1.188240   1.9923   79.16 -0.2234  0.0661  0.2895  1225.0815  0.180089 -424.188499 -424.178627 -424.177683 -424.222970  36.737 -1963.262935 -1975.732167 -1987.587067 -1822.011915
110218  gdb_110219                CCC1C2(O)CCC12O       2.09421    1.290170    1.189890   1.2072   78.94 -0.2227  0.0654  0.2880  1230.3839  0.180558 -424.193055 -424.183252 -424.182308 -424.227433  37.051 -1966.121866 -1978.634396 -1990.489296 -1824.812487
110219  gdb_110220                COC1C2(C)CCC12C       2.06367    1.376510    1.253130   1.1300   86.94 -0.2275  0.0845  0.3120  1233.2031  0.203852 -388.263688 -388.253556 -388.252612 -388.298127  37.801 -2146.777942 -2160.861754 -2173.902647 -1992.391903
110220  gdb_110221                COC1C2(C)CCC12O       2.11662    1.374720    1.265240   1.5450   79.60 -0.2288  0.0687  0.2975  1187.9261  0.180029 -424.186442 -424.176449 -424.175504 -424.221001  36.750 -1961.972149 -1974.365452 -1986.219725 -1820.776349
110221  gdb_110222                COC1C2(C)COC12C       2.15079    1.444540    1.272110   1.6338   79.66 -0.2177  0.0766  0.2943  1174.1954  0.179758 -424.180128 -424.170166 -424.169222 -424.214714  36.270 -1958.010058 -1970.422813 -1982.277713 -1816.831200
110222  gdb_110223                COC1C2(O)CCC12O       2.13304    1.389880    1.269090   2.4836   72.18 -0.2292  0.0646  0.2938  1141.9211  0.156297 -460.106744 -460.096974 -460.096030 -460.141066  35.666 -1775.627704 -1786.383209 -1797.052117 -1647.398123
110223  gdb_110224                COC1C2(O)COC12C       2.18640    1.403060    1.251980   2.8846   72.64 -0.2275  0.0599  0.2874  1150.6825  0.155915 -460.098931 -460.089213 -460.088268 -460.133319  35.172 -1770.724976 -1781.513111 -1792.181392 -1642.536810
110224  gdb_110225                OCC1C2(O)CCC12O       2.12558    1.292130    1.188590   1.2724   71.64 -0.2240  0.0660  0.2899  1176.1591  0.157159 -460.111988 -460.102356 -460.101412 -460.146287  35.833 -1778.918362 -1789.760462 -1800.429370 -1650.674347
110225  gdb_110226               CC12CC(=O)C1C2CO       1.96276    1.513350    1.017210   3.1153   76.72 -0.2426 -0.0139  0.2286  1222.8109  0.157860 -423.015714 -423.006642 -423.005697 -423.049702  34.005 -1855.181413 -1866.375546 -1877.043826 -1726.998267
110226  gdb_110227               CC12CC(=O)N1C2CO       2.17951    1.565810    1.085520   3.9926   72.29 -0.2501 -0.0158  0.2342  1150.0893  0.146100 -439.065370 -439.056415 -439.055471 -439.099249  33.189 -1737.736828 -1748.115200 -1758.191112 -1615.862658
110227  gdb_110228               CC12NC(=O)C1C2CO       2.08846    1.565440    1.055080   3.5478   72.55 -0.2450  0.0034  0.2484  1168.7895  0.146977 -439.076670 -439.067817 -439.066872 -439.110463  33.097 -1744.827680 -1755.270057 -1765.345342 -1622.899544
110228  gdb_110229               CC12OC(=N)C1C2CO       2.12220    1.556820    1.062350   2.8434   73.99 -0.2558  0.0138  0.2695  1169.8267  0.146506 -439.056690 -439.047794 -439.046850 -439.090651  33.096 -1732.290050 -1742.705445 -1752.781357 -1610.467336
110229  gdb_110230               CC12OC(=O)C1C2CO       2.13300    1.535750    1.053250   3.8078   68.81 -0.2647 -0.0039  0.2608  1159.3516  0.134413 -458.959854 -458.951110 -458.950166 -458.993606  32.136 -1683.795527 -1693.417750 -1702.900666 -1568.579227
110230  gdb_110231               CCC1C2C(=N)OC12C       2.09465    1.526300    1.047990   2.9790   81.45 -0.2540  0.0226  0.2766  1234.3866  0.169747 -403.136057 -403.126863 -403.125919 -403.170157  34.487 -1918.426790 -1930.432920 -1941.694824 -1783.576361
110231  gdb_110232               CCC1C2C(=O)CC12C       1.94595    1.499850    1.012860   3.4826   84.10 -0.2352 -0.0055  0.2297  1279.7817  0.181115 -387.095187 -387.085816 -387.084872 -387.129421  35.370 -2041.384668 -2054.168909 -2066.023809 -1900.240952
110232  gdb_110233               CCC1C2C(=O)CC12O       1.95867    1.523320    1.018020   2.4255   76.94 -0.2376 -0.0086  0.2290  1228.0710  0.157481 -423.017638 -423.008616 -423.007672 -423.051581  34.145 -1856.388740 -1867.614249 -1878.283157 -1728.177356
110233  gdb_110234               CCC1C2C(=O)NC12C       2.04704    1.543210    1.041260   3.9231   79.96 -0.2399  0.0120  0.2519  1232.1342  0.170110 -403.156231 -403.147045 -403.146100 -403.190291  34.544 -1931.086156 -1943.097306 -1954.358583 -1796.210627
110234  gdb_110235               CCC1C2C(=O)OC12C       2.11183    1.523880    1.048780   4.3562   76.16 -0.2682  0.0048  0.2730  1215.3820  0.157707 -423.039913 -423.030883 -423.029939 -423.073902  33.473 -1870.366503 -1881.586992 -1892.255900 -1742.183985
110235  gdb_110236               CCC1N2C(=O)CC12C       2.14689    1.553360    1.079290   4.0528   79.60 -0.2400 -0.0058  0.2342  1205.0909  0.169310 -403.145403 -403.136107 -403.135163 -403.179600  34.637 -1924.291489 -1936.233613 -1947.495517 -1789.501928
110236  gdb_110237               CCN1C2C(=O)CC12C       1.94585    1.613220    1.057560   2.6695   80.96 -0.2266 -0.0175  0.2092  1223.2785  0.168867 -403.128982 -403.119695 -403.118751 -403.163359  34.693 -1913.987164 -1925.934935 -1937.196839 -1779.310555
110237  gdb_110238               COC1C2C(=N)OC12C       2.11938    1.676410    1.112410   2.9145   74.94 -0.2527  0.0203  0.2729  1146.6015  0.145685 -439.047195 -439.038242 -439.037297 -439.080977  32.846 -1726.331852 -1736.711479 -1746.786763 -1604.396813
110238  gdb_110239               COC1C2C(=O)CC12C       1.96316    1.669190    1.086600   3.3301   77.50 -0.2352 -0.0049  0.2303  1181.3091  0.157056 -423.011615 -423.002451 -423.001507 -423.045648  33.774 -1852.609253 -1863.745656 -1874.414564 -1724.454345
110239  gdb_110240               COC1C2C(=O)CC12O       1.99043    1.692210    1.095920   3.5177   69.79 -0.2404 -0.0105  0.2300  1128.0214  0.133097 -458.931756 -458.922743 -458.921799 -458.965742  32.790 -1666.163779 -1675.617202 -1685.100118 -1551.094316
110240  gdb_110241               COC1C2C(=O)NC12C       2.10102    1.694510    1.116700   3.7194   73.30 -0.2433  0.0094  0.2527  1136.7896  0.146200 -439.071031 -439.062104 -439.061160 -439.104723  32.862 -1741.289157 -1751.685098 -1761.761010 -1619.297642
110241  gdb_110242               COC1C2C(=O)OC12C       2.13514    1.665850    1.109350   4.6309   69.80 -0.2669  0.0028  0.2697  1131.1094  0.133619 -458.950848 -458.942056 -458.941112 -458.984561  31.843 -1678.144181 -1687.736284 -1697.219200 -1562.903408
110242  gdb_110243               OCC1C2C(=O)CC12O       1.98743    1.528780    1.020530   3.1405   69.66 -0.2418 -0.0156  0.2262  1172.1394  0.134029 -458.936499 -458.927661 -458.926717 -458.970311  32.945 -1669.140055 -1678.703292 -1688.186208 -1553.961405
110243  gdb_110244               CC1C2C(CO)C1C2=O       2.27902    1.317470    0.952910   3.1112   76.72 -0.2395  0.0108  0.2502  1259.4616  0.158286 -422.972106 -422.963022 -422.962078 -423.006892  33.423 -1827.817000 -1839.003603 -1849.672511 -1700.134607
110244  gdb_110245               CCC1C2C(C)C1C2=O       2.25167    1.325870    0.958160   3.3016   83.93 -0.2339  0.0155  0.2495  1310.1305  0.181696 -387.051552 -387.042210 -387.041266 -387.086380  34.712 -2014.003313 -2026.805752 -2038.660652 -1873.232337
110245  gdb_110246               CCC1C2C(O)C1C2=O       2.47198    1.326040    1.012790   2.8681   76.53 -0.2373  0.0042  0.2414  1224.2681  0.158314 -422.982210 -422.973416 -422.972472 -423.015766  33.358 -1834.157351 -1845.525932 -1856.194840 -1705.703121
110246  gdb_110247               CCC1C2N(C)C1C2=O       3.06440    1.151790    0.984370   2.1951   81.33 -0.2432  0.0043  0.2475  1291.2228  0.169538 -403.092704 -403.083647 -403.082703 -403.126534  33.921 -1891.222392 -1903.314491 -1914.576395 -1756.202536
110247  gdb_110248               CCN1C2C(C)C1C2=O       2.11563    1.551110    1.051360   2.1635   81.27 -0.2428  0.0050  0.2478  1220.9612  0.169500 -403.095501 -403.086465 -403.085521 -403.129279  33.980 -1892.977535 -1905.082811 -1916.344715 -1757.925048
110248  gdb_110249               CCN1C2C(O)C1C2=O       2.12284    1.590810    1.066200   1.9510   73.52 -0.2451 -0.0106  0.2346  1160.6069  0.146430 -439.022171 -439.013708 -439.012764 -439.055405  32.199 -1710.629067 -1721.316173 -1731.392085 -1588.350153
110249  gdb_110250               CN1C2C(CO)C1C2=O       3.10051    1.151950    0.984060   1.9535   73.98 -0.2461 -0.0019  0.2442  1233.2971  0.146259 -439.012646 -439.003839 -439.002895 -439.046286  32.636 -1704.652044 -1715.123287 -1725.199199 -1582.627899
110250  gdb_110251               COC1C2C(C)C1C2=O       2.58523    1.362440    1.042100   2.8850   77.03 -0.2370  0.0044  0.2415  1196.9272  0.157928 -422.973912 -422.965083 -422.964138 -423.007399  32.952 -1828.950282 -1840.296899 -1850.965180 -1700.452754
110251  gdb_110252               COC1C2C(O)C1C2=O       2.82349    1.360230    1.071600   3.3640   69.18 -0.2382 -0.0084  0.2298  1131.5013  0.134998 -458.905111 -458.896917 -458.895972 -458.937949  31.082 -1649.443802 -1659.411155 -1668.893443 -1533.653959
110252  gdb_110253               COC1C2N(C)C1C2=O       3.24433    1.206200    1.026630   2.0889   74.61 -0.2439 -0.0023  0.2415  1209.4317  0.145420 -439.002909 -438.994092 -438.993148 -439.036524  32.321 -1698.541989 -1709.006956 -1719.082868 -1576.502156
110253  gdb_110254               OCC1C2C(O)C1C2=O       2.49737    1.325050    0.978450   4.0965   69.20 -0.2381  0.0032  0.2413  1190.4141  0.134593 -458.901719 -458.893061 -458.892117 -458.936241  32.086 -1647.315291 -1656.991480 -1666.474396 -1532.582173
110254  gdb_110255                CC1C2C(C)C1C2CO       3.01339    1.049020    0.904060   1.2931   87.39 -0.2595  0.0774  0.3369  1408.5169  0.205167 -388.223192 -388.213230 -388.212286 -388.258735  36.925 -2121.366338 -2135.556827 -2148.597719 -1967.673069
110255  gdb_110256                CC1C2C(O)C1C2CO       3.12797    1.051230    0.914800   1.4413   79.78 -0.2528  0.0743  0.3271  1345.6623  0.181941 -424.157445 -424.148098 -424.147154 -424.191421  35.643 -1943.776271 -1956.574945 -1968.429845 -1802.214633
110256  gdb_110257                CCC1C2C(C)C1C2C       1.88968    1.437440    0.927160   0.0183   94.54 -0.2799  0.1002  0.3801  1413.9757  0.228624 -352.303767 -352.293696 -352.292752 -352.339458  38.237 -2308.261109 -2324.160932 -2338.387816 -2141.545772
110257  gdb_110258                CCC1C2C(C)C1C2O       1.91710    1.452730    0.938970   1.6911   86.59 -0.2475  0.0763  0.3238  1352.2736  0.204933 -388.231576 -388.221739 -388.220794 -388.267036  37.106 -2126.627373 -2140.896301 -2153.936565 -1972.882021
110258  gdb_110259                CCC1C2C(O)C1C2O       2.13741    1.415030    0.991170   1.4900   79.15 -0.2471  0.0699  0.3171  1266.7685  0.181556 -424.163066 -424.153737 -424.152793 -424.197035  35.773 -1947.303499 -1960.113468 -1971.968368 -1805.737469
110259  gdb_110260                CCC1C2C(O)C1N2C       2.75133    1.193210    0.969150   1.9184   84.52 -0.2123  0.0698  0.2822  1332.5832  0.192752 -404.261619 -404.251919 -404.250975 -404.296124  36.551 -1996.875455 -2010.341171 -2022.789067 -1848.908205
110260  gdb_110261                CCN1C2C(C)C1C2O       2.02119    1.553310    1.017130   1.9486   84.49 -0.1978  0.0730  0.2708  1271.2550  0.192590 -404.265953 -404.256401 -404.255457 -404.300189  36.534 -1999.595079 -2013.153666 -2025.601562 -1851.459029
110261  gdb_110262                CCN1C2C(O)C1C2O       2.03694    1.598410    1.038310   2.4793   76.54 -0.2166  0.0659  0.2824  1204.6754  0.169870 -440.196549 -440.187677 -440.186733 -440.230028  34.421 -1819.710212 -1831.917772 -1843.179676 -1684.214076
110262  gdb_110263                CN1C2C(O)C1C2CO       2.84454    1.155560    0.916260   3.3578   76.58 -0.2244  0.0705  0.2948  1300.6553  0.169914 -440.184128 -440.175082 -440.174138 -440.218925  34.320 -1811.915922 -1824.014296 -1835.276200 -1677.246843
110263  gdb_110264                COC1C2C(C)C1C2C       2.18098    1.447730    1.009070   1.1510   87.67 -0.2427  0.0963  0.3390  1301.1732  0.204891 -388.228838 -388.219182 -388.218237 -388.263044  36.526 -2124.909254 -2139.291760 -2152.332025 -1970.377005
110264  gdb_110265                COC1C2C(C)C1C2O       2.17599    1.494650    1.025310   1.9706   80.04 -0.2401  0.0780  0.3180  1237.9669  0.181498 -424.157093 -424.147812 -424.146867 -424.190899  35.168 -1943.555388 -1956.395477 -1968.249749 -1801.887073
110265  gdb_110266                COC1C2C(C)C1N2C       2.77965    1.253800    0.999330   0.8420   84.82 -0.2125  0.0874  0.2999  1297.3385  0.192517 -404.253175 -404.243572 -404.242628 -404.287373  35.967 -1991.576769 -2005.103353 -2017.551249 -1843.416874
110266  gdb_110267                COC1C2C(O)C1C2O       2.36938    1.479070    1.053330   2.7430   72.04 -0.2404  0.0722  0.3126  1170.5336  0.158773 -460.090093 -460.081499 -460.080554 -460.123152  33.172 -1765.179052 -1776.672507 -1787.340787 -1636.156926
110267  gdb_110268                COC1C2C(O)C1N2C       3.03637    1.256270    1.027740   1.7289   76.81 -0.2178  0.0733  0.2911  1231.5403  0.169917 -440.187347 -440.178415 -440.177470 -440.220831  33.947 -1813.935874 -1826.105783 -1837.367060 -1678.442875
110268  gdb_110269                OCC1C2C(O)C1C2O       2.10193    1.450990    0.964200   2.5270   71.84 -0.2480  0.0690  0.3170  1227.9664  0.158082 -460.083713 -460.074644 -460.073700 -460.117975  34.406 -1761.175545 -1772.370933 -1783.039841 -1632.908312
110269  gdb_110270             CC1C2C(CO)C(=O)N12       2.51192    1.360770    1.222320   3.6835   71.46 -0.2488 -0.0204  0.2284  1110.8562  0.147140 -439.058227 -439.049522 -439.048578 -439.091738  32.296 -1733.254532 -1743.789780 -1753.865692 -1611.149438
110270  gdb_110271               CC1C2C1C(=O)C2CO       3.00018    1.181350    1.055010   4.0950   76.34 -0.2464 -0.0195  0.2268  1218.0385  0.158909 -423.015227 -423.006522 -423.005578 -423.048576  32.945 -1854.875816 -1866.300245 -1876.969153 -1726.291692
110271  gdb_110272               CC1C2N1C(CO)C2=O       2.66316    1.375360    1.156480   3.7989   72.75 -0.2424 -0.0274  0.2150  1128.9707  0.146693 -439.050918 -439.042224 -439.041280 -439.084326  32.397 -1728.668068 -1739.210219 -1749.286132 -1606.498341
110272  gdb_110273               CCC1C2C(C)C2C1=O       2.07032    1.400430    1.102730   3.1226   83.27 -0.2335 -0.0092  0.2243  1243.5136  0.181553 -387.087776 -387.078452 -387.077508 -387.122137  34.900 -2036.734199 -2049.547933 -2061.402833 -1895.670176
110273  gdb_110274               CCC1C2C(C)N2C1=O       2.42412    1.340160    1.183570   3.7824   78.78 -0.2396 -0.0086  0.2310  1183.7316  0.170182 -403.136951 -403.127831 -403.126887 -403.170880  33.953 -1918.987783 -1931.040348 -1942.302252 -1784.030050
110274  gdb_110275               CCC1C2C(N2C)C1=O       2.89149    1.200380    1.054100   2.2922   80.16 -0.2259 -0.0207  0.2052  1249.0429  0.169567 -403.119765 -403.110558 -403.109614 -403.153807  34.068 -1908.203413 -1920.201385 -1931.463289 -1773.316589
110275  gdb_110276               CCC1C2C(O)C2C1=O       2.33611    1.417290    1.165860   2.8394   76.02 -0.2354 -0.0109  0.2245  1156.8722  0.158057 -423.014988 -423.006030 -423.005085 -423.048728  33.566 -1854.725841 -1865.991510 -1876.659791 -1726.387073
110276  gdb_110277               CCC1N2C(C)C2C1=O       2.11218    1.459930    1.141010   2.1891   79.77 -0.2354 -0.0225  0.2129  1194.9094  0.169866 -403.122864 -403.113737 -403.112793 -403.156953  34.049 -1910.148064 -1922.196236 -1933.458140 -1775.290732
110277  gdb_110278               CCN1C2C(C)C2C1=O       2.01257    1.627340    1.218350   3.7465   80.13 -0.2264  0.0208  0.2472  1144.8952  0.170296 -403.146245 -403.137052 -403.136108 -403.180482  33.981 -1924.819852 -1936.826609 -1948.088513 -1790.055391
110278  gdb_110279               CCN1C2C(O)C2C1=O       2.07233    1.725010    1.279140   3.0348   72.89 -0.2320  0.0147  0.2467  1069.0248  0.146683 -439.071108 -439.062151 -439.061207 -439.105442  32.661 -1741.337475 -1751.714591 -1761.790503 -1619.748821
110279  gdb_110280               CN1C2C1C(=O)C2CO       3.07800    1.212490    1.071800   2.7200   72.83 -0.2383 -0.0319  0.2064  1177.7673  0.146783 -439.042759 -439.034105 -439.033160 -439.076156  32.186 -1723.548222 -1734.115474 -1744.190758 -1601.371593
110280  gdb_110281               COC1C2C(C)C2C1=O       2.25078    1.501840    1.214780   2.3032   76.76 -0.2235 -0.0167  0.2068  1132.6338  0.157692 -423.004352 -422.995268 -422.994324 -423.038291  33.260 -1848.051656 -1859.238258 -1869.907167 -1719.837762
110281  gdb_110282               COC1C2C(C)N2C1=N       2.37647    1.447410    1.234620   3.3045   77.27 -0.2348  0.0021  0.2369  1128.6524  0.158244 -419.149598 -419.140485 -419.139541 -419.183704  33.259 -1778.319718 -1789.487496 -1800.156404 -1649.850428
110282  gdb_110283               COC1C2C(C)N2C1=O       2.40262    1.470300    1.261650   2.9526   72.37 -0.2347 -0.0166  0.2181  1097.8225  0.146073 -439.051259 -439.042301 -439.041357 -439.085057  32.408 -1728.882049 -1739.258538 -1749.334450 -1606.957050
110283  gdb_110284               COC1C2C(N2C)C1=O       2.93521    1.275740    1.103260   1.9854   73.89 -0.2211 -0.0264  0.1947  1169.9473  0.145548 -439.029541 -439.020523 -439.019579 -439.063464  32.531 -1715.253808 -1725.592647 -1735.668559 -1593.407248
110284  gdb_110285               COC1C2C(O)C2C1=O       2.25901    1.633240    1.255190   2.9107   69.34 -0.2331 -0.0224  0.2108  1056.9683  0.134648 -458.931553 -458.923082 -458.922138 -458.964798  31.461 -1666.036395 -1675.829928 -1685.312844 -1550.501948
110285  gdb_110286               OCC1C2C(O)C2C1=O       2.43542    1.431770    1.198750   4.1110   68.67 -0.2450 -0.0221  0.2229  1086.7741  0.135069 -458.937093 -458.928562 -458.927618 -458.970397  31.930 -1669.512795 -1679.268677 -1688.751593 -1554.015371
110286  gdb_110287              CC1C2C(C)C(CO)N12       2.01096    1.455530    1.211880   2.7218   81.61 -0.2300  0.0613  0.2913  1193.2744  0.193869 -404.290408 -404.280683 -404.279739 -404.324930  36.442 -2014.940812 -2028.390840 -2040.838736 -1866.984230
110287  gdb_110288                CC1C2C(C1CO)N2C       2.76823    1.167460    1.000540   1.5183   82.63 -0.2278  0.0707  0.2985  1297.0310  0.193288 -404.291567 -404.281939 -404.280995 -404.325666  36.336 -2015.668095 -2029.178991 -2041.626887 -1867.446076
110288  gdb_110289              CC1C2C(CO)C(C)N12       2.32086    1.264320    1.180080   2.6367   82.03 -0.2189  0.0678  0.2867  1219.3501  0.193395 -404.290323 -404.280449 -404.279505 -404.324971  36.721 -2014.887473 -2028.244002 -2040.691898 -1867.009957
110289  gdb_110290              CC1C2C(O)C(CO)N12       2.12623    1.457940    1.261290   3.4708   74.62 -0.2372  0.0463  0.2835  1127.8285  0.170422 -440.219219 -440.209885 -440.208941 -440.253198  35.080 -1833.935841 -1845.853492 -1857.115396 -1698.753459
110290  gdb_110291                CC1C2C(O)C2C1CO       2.31870    1.335630    1.226940   1.3923   78.07 -0.2452  0.0704  0.3156  1163.4496  0.182092 -424.183299 -424.173906 -424.172961 -424.216977  35.883 -1959.999889 -1972.769697 -1984.623969 -1818.251253
110291  gdb_110292                CC1C2C1C(CO)C2C       2.12512    1.312440    0.960970   1.3682   86.03 -0.2443  0.0772  0.3215  1345.7549  0.205060 -388.257762 -388.247924 -388.246979 -388.292143  37.310 -2143.059324 -2157.327624 -2170.367888 -1988.636889
110292  gdb_110293                CC1C2C1C(CO)C2O       3.01076    1.142220    1.019450   2.0465   78.71 -0.2382  0.0617  0.2999  1268.6635  0.182554 -424.187697 -424.178645 -424.177701 -424.221028  35.196 -1962.759673 -1975.743462 -1987.598362 -1820.793292
110293  gdb_110294              CCC1C(O)C2C(C)N12       2.10979    1.435760    1.246620   1.7992   81.92 -0.2231  0.0591  0.2822  1185.5498  0.193767 -404.298555 -404.288980 -404.288036 -404.332641  36.399 -2020.053127 -2033.597282 -2046.045178 -1871.822951
110294  gdb_110295                CCC1C2C(C)C2C1C       2.18740    1.244500    1.138030   0.1990   92.76 -0.2445  0.0784  0.3229  1317.3796  0.228524 -352.330859 -352.320672 -352.319728 -352.365640  38.778 -2325.261582 -2341.088614 -2355.315498 -2157.975213
110295  gdb_110296                CCC1C2C(C)C2C1O       2.08121    1.365620    1.193290   1.3396   85.56 -0.2449  0.0686  0.3135  1238.9372  0.205493 -388.261287 -388.251578 -388.250634 -388.295524  37.163 -2145.271293 -2159.620542 -2172.661434 -1990.758497
110296  gdb_110297                CCC1C2C(C1O)N2C       2.81565    1.162930    1.007160   0.9625   82.37 -0.2265  0.0597  0.2862  1306.0778  0.193194 -404.295363 -404.285788 -404.284844 -404.329376  36.401 -2018.050119 -2031.594273 -2044.042169 -1869.774135
110297  gdb_110298                CCC1C2C(O)C2C1C       2.08389    1.400960    1.205340   1.3323   85.23 -0.2424  0.0680  0.3103  1226.9785  0.205331 -388.261550 -388.251867 -388.250923 -388.295633  37.199 -2145.436328 -2159.801892 -2172.842784 -1990.826896
110298  gdb_110299                CCC1C2C(O)C2C1O       2.42491    1.330930    1.262110   2.6407   77.67 -0.2350  0.0464  0.2814  1158.9945  0.182153 -424.192955 -424.183802 -424.182858 -424.226514  35.474 -1966.059116 -1978.979526 -1990.834426 -1824.235806
110299  gdb_110300                CN1C2C1C(CO)C2O       3.10994    1.171890    1.036390   2.4967   75.30 -0.2312  0.0568  0.2880  1226.1990  0.170661 -440.219572 -440.210653 -440.209709 -440.252806  34.294 -1834.157351 -1846.335418 -1857.597322 -1698.507476
110300  gdb_110301                COC1C2C(C)C2C1C       2.18733    1.385220    1.253320   1.1012   86.23 -0.2417  0.0772  0.3189  1208.1857  0.204951 -388.252368 -388.242569 -388.241625 -388.286591  36.874 -2139.674541 -2153.967313 -2167.008205 -1985.152959
110301  gdb_110302                COC1C2C(C)C2C1O       2.29323    1.419540    1.313970   0.9745   78.75 -0.2346  0.0724  0.3070  1136.5716  0.181730 -424.182485 -424.173046 -424.172102 -424.216348  35.471 -1959.489096 -1972.230039 -1984.084939 -1817.856550
110302  gdb_110303                COC1C2C(C)N2C1C       2.26605    1.393050    1.284160   1.7185   82.49 -0.2234  0.0717  0.2951  1173.2159  0.193124 -404.290178 -404.280486 -404.279541 -404.324329  36.137 -2014.796485 -2028.267220 -2040.714489 -1866.607097
110303  gdb_110304                COC1C2C(C1C)N2C       2.71733    1.231970    1.030340   1.8378   83.10 -0.2249  0.0751  0.3000  1282.3843  0.192614 -404.285547 -404.275860 -404.274916 -404.319768  36.072 -2011.890490 -2025.364364 -2037.812260 -1863.745028
110304  gdb_110305                COC1C2C(C1O)N2C       2.95252    1.228020    1.057950   1.8491   75.68 -0.2249  0.0694  0.2943  1221.5192  0.169670 -440.212379 -440.203217 -440.202273 -440.246037  34.381 -1829.643679 -1841.669262 -1852.931166 -1694.259867
110305  gdb_110306                COC1C2C(O)C2C1C       2.25731    1.476690    1.322770   2.6401   78.35 -0.2353  0.0721  0.3074  1123.0102  0.182005 -424.183386 -424.174204 -424.173260 -424.216862  35.075 -1960.054482 -1972.956694 -1984.811595 -1818.179090
110306  gdb_110307                COC1C2C(O)C2C1O       2.21105    1.632000    1.446970   2.4389   70.50 -0.2396  0.0755  0.3151  1029.1056  0.158664 -460.111163 -460.102285 -460.101341 -460.145047  33.287 -1778.400667 -1789.715909 -1800.384817 -1649.896236
110307  gdb_110308                OCC1C2C(O)C2C1O       2.51425    1.410420    1.365690   2.1841   70.20 -0.2369  0.0524  0.2892  1056.7287  0.160340 -460.118561 -460.110324 -460.109380 -460.150938  32.839 -1783.042978 -1794.760454 -1805.429362 -1653.592892
110308  gdb_110309                CC12CC(O)C1C2CO       2.35622    1.468660    1.079750   3.4375   78.77 -0.2356  0.0617  0.2973  1192.1229  0.182232 -424.194531 -424.185313 -424.184369 -424.227930  35.700 -1967.048070 -1979.927692 -1991.782592 -1825.124359
110309  gdb_110310              CC1CC2(C)C(CO)C12       1.89572    1.471660    1.002920   1.0825   86.73 -0.2393  0.0764  0.3157  1313.3834  0.204606 -388.260763 -388.250732 -388.249788 -388.295450  37.820 -2144.942479 -2159.089669 -2172.130561 -1990.712062
110310  gdb_110311              CC1CC2(C)C(CO)N12       1.88777    1.539490    1.021670   0.2369   82.67 -0.2228  0.0706  0.2934  1276.2838  0.193097 -404.300259 -404.290445 -404.289500 -404.334527  37.065 -2021.122403 -2034.516582 -2046.963851 -1873.006433
110311  gdb_110312              CC1CC2(O)C(CO)C12       1.93592    1.459040    1.007070   0.7749   78.77 -0.2237  0.0655  0.2892  1265.4524  0.181166 -424.183755 -424.174022 -424.173078 -424.218075  36.689 -1960.286033 -1972.842488 -1984.697388 -1818.940258
110312  gdb_110313              CC1OC2(C)C(CO)C12       1.98575    1.488540    1.031140   2.8592   79.44 -0.2298  0.0738  0.3037  1258.1143  0.180656 -424.185212 -424.175504 -424.174560 -424.219475  36.327 -1961.200313 -1973.772456 -1985.627356 -1819.818771
110313  gdb_110314                CCC1C2C(C)CC12C       1.87496    1.456600    0.997630   0.2238   93.60 -0.2368  0.0854  0.3222  1369.5699  0.228135 -352.340786 -352.330560 -352.329616 -352.375550  39.076 -2331.490864 -2347.293423 -2361.520307 -2164.193827
110314  gdb_110315                CCC1C2C(C)CC12O       1.90520    1.460100    1.000360   1.2179   86.01 -0.2407  0.0720  0.3128  1322.5622  0.204435 -388.263387 -388.253401 -388.252457 -388.297945  38.012 -2146.589062 -2160.764491 -2173.805383 -1992.277697
110315  gdb_110316                CCC1C2C(C)OC12C       2.06142    1.491910    1.032380   1.3942   86.56 -0.2259  0.0841  0.3100  1294.1760  0.204074 -388.265215 -388.255307 -388.254363 -388.299458  37.592 -2147.736149 -2161.960523 -2175.001415 -1993.227118
110316  gdb_110317                CCC1C2C(O)CC12C       2.10272    1.470960    1.032850   1.5613   86.53 -0.2418  0.0722  0.3140  1282.9947  0.204869 -388.269331 -388.259494 -388.258550 -388.303563  37.667 -2150.318976 -2164.587903 -2177.628795 -1995.803042
110317  gdb_110318                CCC1C2C(O)CC12O       2.13511    1.481070    1.039610   1.4811   78.79 -0.2416  0.0685  0.3101  1228.9949  0.181112 -424.191611 -424.182014 -424.181069 -424.225635  36.602 -1965.215743 -1977.857540 -1989.711812 -1823.684226
110318  gdb_110319                CCC1C2N(C)CC12O       2.01587    1.500290    1.015420   2.0253   83.06 -0.1958  0.0727  0.2685  1273.0244  0.192578 -404.293441 -404.283608 -404.282663 -404.327705  37.095 -2016.844046 -2030.226303 -2042.673572 -1868.725567
110319  gdb_110320                CCN1C2C(O)CC12C       1.96555    1.588600    1.082700   2.1556   83.26 -0.2254  0.0698  0.2952  1235.6545  0.192546 -404.306304 -404.296535 -404.295591 -404.340635  37.048 -2024.915695 -2038.338112 -2050.786008 -1876.839258
110320  gdb_110321              CN1CC2(O)C(CO)C12       2.00220    1.486390    1.033140   1.5334   76.11 -0.2016  0.0659  0.2675  1225.4514  0.169187 -440.214143 -440.204519 -440.203575 -440.248520  35.768 -1830.750605 -1842.486278 -1853.748182 -1695.817972
110321  gdb_110322                COC1C2C(C)CC12C       2.02960    1.575060    1.062160   0.9962   86.88 -0.2342  0.0823  0.3165  1264.4583  0.204348 -388.258855 -388.248960 -388.248015 -388.293061  37.326 -2143.745192 -2157.977723 -2171.017988 -1989.212943
110322  gdb_110323                COC1C2C(C)CC12O       1.86861    1.695950    1.103760   1.7208   79.05 -0.2311  0.0677  0.2988  1202.7752  0.180548 -424.181205 -424.171496 -424.170552 -424.215376  36.269 -1958.685885 -1971.257400 -1983.112300 -1817.246611
110323  gdb_110324                COC1C2C(C)OC12C       2.12545    1.596030    1.086060   2.4232   79.88 -0.2272  0.0789  0.3061  1213.8006  0.179915 -424.178724 -424.169013 -424.168069 -424.212909  35.968 -1957.129035 -1969.699295 -1981.554195 -1815.698547
110324  gdb_110325                COC1C2C(O)CC12C       2.19437    1.570360    1.095440   2.0401   79.08 -0.2466  0.0753  0.3219  1194.5000  0.181466 -424.188801 -424.179423 -424.178479 -424.222619  35.555 -1963.452443 -1976.231664 -1988.086564 -1821.791659
110325  gdb_110326                COC1C2C(O)CC12O       2.22794    1.580320    1.101540   2.1874   71.43 -0.2449  0.0716  0.3166  1142.3678  0.157640 -460.110431 -460.101273 -460.100328 -460.144084  34.503 -1777.941330 -1789.080870 -1799.749150 -1649.291945
110326  gdb_110327                COC1C2N(C)CC12O       2.09600    1.620900    1.084150   1.9733   76.21 -0.1951  0.0711  0.2663  1180.0097  0.168600 -440.210055 -440.200446 -440.199502 -440.244122  35.428 -1828.185348 -1839.930434 -1851.192338 -1693.058188
110327  gdb_110328                OCC1C2C(O)CC12O       1.89079    1.594700    1.065580   0.4483   71.59 -0.2428  0.0652  0.3080  1177.9489  0.157732 -460.112385 -460.103003 -460.102059 -460.146614  35.270 -1779.167483 -1790.166460 -1800.835368 -1650.879543
110328  gdb_110329               CC1C2C(CO)C2C1=O       2.24079    1.286750    1.166610   2.7040   75.94 -0.2408 -0.0172  0.2237  1184.2323  0.158223 -423.009090 -423.000016 -422.999071 -423.043155  33.602 -1851.024793 -1862.217671 -1872.885952 -1722.889965
110329  gdb_110330               CC1C2C(CO)N2C1=O       2.32437    1.363760    1.251910   3.6362   71.55 -0.2498 -0.0177  0.2321  1118.3245  0.146696 -439.057491 -439.048564 -439.047619 -439.091535  32.636 -1732.792685 -1743.188627 -1753.263911 -1611.022053
110330  gdb_110331               CC1N2C(CO)C2C1=O       2.38849    1.390280    1.217480   2.4901   72.68 -0.2414 -0.0262  0.2151  1108.9337  0.146367 -439.043469 -439.034561 -439.033617 -439.077070  32.828 -1723.993754 -1734.401618 -1744.477530 -1601.945136
110331  gdb_110332             CCC1C2C(C)C(=O)N12       2.26683    1.363840    1.195190   3.8949   78.85 -0.2399 -0.0071  0.2328  1182.7615  0.170038 -403.136791 -403.127595 -403.126651 -403.170829  34.050 -1918.887381 -1930.892256 -1942.154160 -1783.998047
110332  gdb_110333             CCC1C2C(O)C(=N)N12       2.30652    1.386930    1.268980   3.0199   76.21 -0.2421 -0.0014  0.2407  1130.1455  0.159022 -419.159920 -419.151007 -419.150062 -419.193601  33.466 -1784.796866 -1796.090145 -1806.758426 -1656.060884
110333  gdb_110334             CCC1C2C(O)C(=O)N12       2.26382    1.442160    1.313570   2.5924   71.62 -0.2399 -0.0175  0.2224  1094.8654  0.146425 -439.060461 -439.051540 -439.050596 -439.094196  32.791 -1734.656387 -1745.056093 -1755.132005 -1612.691855
110334  gdb_110335               CCC1C2C1C(=O)C2C       2.84058    1.147870    0.993630   3.1797   83.57 -0.2338 -0.0078  0.2259  1318.6568  0.181469 -387.091157 -387.081785 -387.080840 -387.125588  34.951 -2038.855807 -2051.639420 -2063.493693 -1897.835710
110335  gdb_110336               CCC1C2C1C(=O)C2O       2.95775    1.132930    0.993130   2.7971   76.34 -0.2402 -0.0171  0.2231  1272.4518  0.157866 -423.011810 -423.002664 -423.001719 -423.046278  33.702 -1852.731618 -1863.879315 -1874.547596 -1724.849676
110336  gdb_110337               CCC1C2C1C(=O)N2C       2.36553    1.296070    1.206780   3.6254   79.89 -0.2311  0.0168  0.2479  1194.0422  0.170317 -403.146046 -403.136785 -403.135840 -403.180413  33.856 -1924.694977 -1936.659064 -1947.920340 -1790.012093
110337  gdb_110338               CCC1C2N1C(C)C2=O       2.64490    1.209320    1.062270   2.4355   80.22 -0.2381 -0.0220  0.2160  1257.2729  0.169696 -403.128764 -403.119588 -403.118644 -403.162802  34.148 -1913.850367 -1925.867792 -1937.129696 -1778.961032
110338  gdb_110339               CCN1C2C1C(=O)C2C       2.91784    1.198910    1.028790   2.3531   80.40 -0.2253 -0.0199  0.2053  1264.8351  0.169401 -403.122573 -403.113325 -403.112381 -403.156911  34.158 -1909.965459 -1921.937703 -1933.199607 -1775.264377
110339  gdb_110340               CCN1C2C1C(=O)C2O       3.03539    1.183030    1.027020   1.7829   73.23 -0.2330 -0.0289  0.2041  1220.2227  0.145742 -439.042406 -439.033367 -439.032423 -439.076724  32.955 -1723.326712 -1733.652372 -1743.728284 -1601.728018
110340  gdb_110341               CN1C2C(CO)C2C1=O       2.38018    1.321660    1.225100   3.2547   72.57 -0.2376  0.0083  0.2459  1130.8438  0.147055 -439.066587 -439.057607 -439.056663 -439.100787  32.481 -1738.500507 -1748.863190 -1758.939102 -1616.827767
110341  gdb_110342               COC1C2C1C(=O)C2C       2.79969    1.260830    1.086080   2.9782   76.81 -0.2341 -0.0073  0.2268  1207.4960  0.157511 -423.007423 -422.998320 -422.997375 -423.041567  33.256 -1849.978736 -1861.153416 -1871.821696 -1721.893481
110342  gdb_110343               COC1C2C1C(=O)C2O       2.91834    1.247850    1.087850   2.9380   69.58 -0.2397 -0.0165  0.2232  1159.9069  0.133897 -458.927775 -458.918887 -458.917943 -458.961925  32.026 -1663.665666 -1673.197528 -1682.680444 -1548.699115
110343  gdb_110344               COC1C2C1C(=O)N2C       2.33002    1.475330    1.378610   3.3106   72.97 -0.2344  0.0132  0.2476  1069.8944  0.146477 -439.061265 -439.052334 -439.051390 -439.095192  32.092 -1735.160904 -1745.554335 -1755.630247 -1613.316854
110344  gdb_110345             OCC1C2C(O)C(=N)N12       2.32491    1.490710    1.374680   5.0076   69.14 -0.2547 -0.0116  0.2432  1032.3768  0.135828 -455.081140 -455.072612 -455.071668 -455.114385  31.870 -1599.028474 -1608.785611 -1618.268527 -1483.133837
110345  gdb_110346             OCC1C2C(O)C(=O)N12       2.30273    1.453560    1.325390   3.1058   64.41 -0.2488 -0.0274  0.2214  1040.5702  0.123098 -474.980702 -474.972057 -474.971113 -475.014447  31.389 -1548.273663 -1557.068830 -1565.958750 -1439.430345
110346  gdb_110347               OCC1C2C1C(=O)C2O       2.99013    1.140150    0.994750   1.4585   69.08 -0.2462 -0.0253  0.2209  1212.2853  0.134580 -458.931947 -458.923108 -458.922164 -458.966024  32.349 -1666.283634 -1675.846243 -1685.329159 -1551.271274
110347  gdb_110348              CC1C(O)C2C(CO)N12       2.23674    1.462640    1.365560   3.3728   74.52 -0.2292  0.0483  0.2774  1089.9634  0.170568 -440.221065 -440.211777 -440.210833 -440.255110  34.796 -1835.094222 -1847.040739 -1858.302643 -1699.953256
110348  gdb_110349                CC1C2C(CO)C2C1C       2.12930    1.297420    1.206690   2.0249   85.28 -0.2476  0.0708  0.3184  1233.7030  0.205448 -388.253598 -388.243737 -388.242793 -388.288006  37.356 -2140.446377 -2154.700244 -2167.741136 -1986.040885
110349  gdb_110350                CC1C2C(CO)C2C1O       2.24017    1.414140    1.315510   3.4066   78.14 -0.2395  0.0578  0.2973  1129.2150  0.182499 -424.186152 -424.176828 -424.175884 -424.219984  35.491 -1961.790172 -1974.603278 -1986.458178 -1820.138173
110350  gdb_110351                CC1C2C(CO)N2C1C       2.18904    1.336870    1.249670   2.3272   81.65 -0.2294  0.0698  0.2992  1189.7969  0.193639 -404.290915 -404.281115 -404.280171 -404.325256  36.660 -2015.258959 -2028.661923 -2041.109819 -1867.188798
110351  gdb_110352              CCC1C2C(O)C(C)N12       2.17006    1.377690    1.291320   1.9015   82.00 -0.2228  0.0594  0.2822  1179.6152  0.193430 -404.298675 -404.289004 -404.288060 -404.332684  36.612 -2020.128429 -2033.612342 -2046.060238 -1871.849934
110352  gdb_110353                CCC1C2C1C(C)C2C       2.82402    1.053870    0.923590   0.0943   93.13 -0.2428  0.0869  0.3297  1456.9105  0.228650 -352.337604 -352.327627 -352.326683 -352.372215  38.455 -2329.494131 -2345.452939 -2359.679824 -2162.101085
110353  gdb_110354                CCC1C2C1C(O)C2C       2.92340    1.059930    0.935790   1.5656   85.86 -0.2418  0.0707  0.3125  1399.1966  0.205050 -388.263222 -388.253464 -388.252520 -388.297688  37.273 -2146.485523 -2160.804024 -2173.844916 -1992.116427
110354  gdb_110355                CCC1C2C1C(O)C2O       3.09614    1.065200    0.949420   1.4256   78.54 -0.2434  0.0612  0.3046  1336.3309  0.182080 -424.190570 -424.181328 -424.180384 -424.224558  35.424 -1964.562507 -1977.427069 -1989.281969 -1823.008399
110355  gdb_110356                CCN1C2C1C(O)C2C       3.00844    1.107950    0.967200   1.0374   82.65 -0.2255  0.0625  0.2880  1342.5607  0.192998 -404.298196 -404.288539 -404.287595 -404.332577  36.513 -2019.827852 -2033.320550 -2045.768446 -1871.782791
110356  gdb_110357                CCN1C2C1C(O)C2O       3.19206    1.111000    0.980980   1.8643   75.36 -0.2262  0.0535  0.2798  1281.9466  0.169998 -440.224616 -440.215473 -440.214528 -440.258548  34.672 -1837.322507 -1849.360012 -1860.621288 -1702.110632
110357  gdb_110358                COC1C2C1C(C)C2C       2.82499    1.146990    1.002080   1.0239   86.19 -0.2368  0.0862  0.3231  1341.5627  0.204652 -388.254142 -388.244409 -388.243465 -388.288514  36.765 -2140.787742 -2155.121930 -2168.162822 -1986.359659
110358  gdb_110359                COC1C2C1C(O)C2C       2.92635    1.153270    1.015550   1.6588   78.98 -0.2361  0.0693  0.3054  1285.3908  0.181143 -424.179480 -424.170013 -424.169069 -424.213657  35.521 -1957.603432 -1970.326804 -1982.181704 -1816.167923
110359  gdb_110360                COC1C2C1C(O)C2O       3.11254    1.157010    1.030870   0.9526   71.69 -0.2381  0.0615  0.2996  1224.7087  0.158125 -460.107093 -460.098112 -460.097167 -460.140830  33.719 -1775.846705 -1787.097314 -1797.765594 -1647.250031
110360  gdb_110361                OCC1C2C1C(O)C2O       3.12435    1.080280    0.960800   2.4907   71.60 -0.2446  0.0605  0.3050  1268.7953  0.158610 -460.109566 -460.100523 -460.099579 -460.143597  34.137 -1777.398535 -1788.610238 -1799.279146 -1648.986348
110361  gdb_110362                CCC1C2C1C1CC2C1       4.23739    1.022030    0.992040   0.0833   89.61 -0.2450  0.0991  0.3441  1341.9383  0.208380 -351.122854 -351.114885 -351.113941 -351.155356  32.675 -2195.079193 -2210.520934 -2223.561826 -2039.733692
110362  gdb_110363                CCC1C2C1C1CC2O1       4.43781    1.039550    1.008700   1.6286   82.14 -0.2486  0.0889  0.3375  1291.0099  0.184060 -387.047542 -387.039755 -387.038811 -387.079905  31.338 -2011.487002 -2025.265217 -2037.120117 -1869.169216
110363  gdb_110364              CCC1C2C3CC(C3)N12       3.99872    1.137660    1.086660   1.4552   86.25 -0.2168  0.0900  0.3069  1242.1547  0.196989 -367.148793 -367.141036 -367.140092 -367.181199  31.716 -2062.751977 -2077.437570 -2089.885467 -1913.723610
110364  gdb_110365                CCN1C2C1C1CC2C1       4.28162    1.095580    1.059790   1.0460   86.93 -0.2125  0.0952  0.3077  1264.3164  0.196256 -367.160346 -367.152555 -367.151611 -367.192579  31.910 -2070.001589 -2084.665847 -2097.113743 -1920.864662
110365  gdb_110366                CCN1C2C1C1CC2O1       4.51114    1.102840    1.066950   2.6526   79.54 -0.2163  0.0811  0.2974  1224.6505  0.171726 -403.074635 -403.066999 -403.066055 -403.106768  30.640 -1879.883932 -1892.867721 -1904.129625 -1743.799193
110366  gdb_110367                COC1C2C1C1CC2C1       4.44831    1.069520    1.042510   1.0709   82.73 -0.2349  0.0949  0.3297  1252.6654  0.184387 -387.034526 -387.026827 -387.025883 -387.066702  31.092 -2003.319345 -2017.152781 -2029.007681 -1860.884215
110367  gdb_110368                COC1C2C1C1CC2O1       4.68261    1.085970    1.059100   1.4043   75.27 -0.2382  0.0863  0.3245  1203.8585  0.159972 -422.958743 -422.951195 -422.950251 -422.990880  29.797 -1819.431598 -1831.582054 -1842.250962 -1690.086932
110368  gdb_110369                OCC1C2C1C1CC2C1       4.36414    1.022870    0.993790   1.2959   82.59 -0.2480  0.0765  0.3245  1281.6008  0.184978 -387.042212 -387.034474 -387.033530 -387.074532  31.362 -2008.142379 -2021.951342 -2033.806242 -1865.797610
110369  gdb_110370                OCC1C2C1C1CC2O1       4.57634    1.042400    1.012000   2.5121   75.12 -0.2487  0.0741  0.3228  1229.5803  0.160594 -422.966635 -422.959064 -422.958120 -422.998876  30.038 -1824.383899 -1836.519923 -1847.188831 -1695.104494
110370  gdb_110371              OCC1C2C3CC(C3)N12       3.28867    1.451220    1.311280   0.9051   78.23 -0.2245  0.0644  0.2889  1044.5434  0.173656 -403.068814 -403.061308 -403.060364 -403.100727  30.409 -1876.231202 -1889.296567 -1900.558471 -1740.008411
110371  gdb_110372                CCC1C2C1C1CCC21       3.49719    1.062620    1.010730   0.1702   88.95 -0.2300  0.0867  0.3167  1337.1337  0.206902 -351.106999 -351.098564 -351.097620 -351.139960  33.797 -2185.130038 -2200.279360 -2213.320252 -2030.072564
110372  gdb_110373                CCC1C2C1C1OCC21       3.66571    1.083310    1.026070   1.7816   81.75 -0.2424  0.0675  0.3099  1282.6719  0.183127 -387.030405 -387.022244 -387.021300 -387.063232  32.037 -2000.733380 -2014.276907 -2026.131807 -1858.706758
110373  gdb_110374                CCC1C2C3OCC3N12       2.71349    1.534520    1.303340   0.1466   77.82 -0.2260  0.0461  0.2721  1072.4932  0.171915 -403.055722 -403.047849 -403.046904 -403.087984  31.125 -1868.015854 -1880.850923 -1892.112200 -1732.012064
110374  gdb_110375                CCN1C2C1C1OCC21       3.59213    1.178820    1.104120   2.5879   79.22 -0.2182  0.0632  0.2814  1202.9115  0.171038 -403.061600 -403.053637 -403.052693 -403.094136  31.249 -1871.704352 -1884.482946 -1895.744850 -1735.872499
110375  gdb_110376                COC1C2C1C1CCC21       3.69857    1.103680    1.059560   1.0557   82.07 -0.2297  0.0827  0.3124  1252.1482  0.182880 -387.017877 -387.009692 -387.008748 -387.050601  32.209 -1992.871948 -2006.400414 -2018.255314 -1850.780692
110376  gdb_110377                COC1C2C1C1OCC21       3.87456    1.127170    1.076780   0.8203   74.91 -0.2393  0.0631  0.3024  1197.7087  0.159113 -422.940948 -422.933050 -422.932106 -422.973502  30.454 -1808.265075 -1820.195904 -1830.864812 -1679.182081
110377  gdb_110378                OCC1C2C1C1CCC21       3.61048    1.063390    1.014270   1.3356   82.05 -0.2326  0.0753  0.3079  1277.9489  0.183538 -387.026507 -387.018304 -387.017359 -387.059319  32.457 -1998.287350 -2011.804522 -2023.658794 -1856.251316
110378  gdb_110379                OCC1C2C1C1OCC21       3.76334    1.076870    1.024320   2.6235   74.39 -0.2491  0.0602  0.3093  1226.2886  0.159996 -422.951207 -422.943379 -422.942435 -422.983699  30.585 -1814.702690 -1826.677444 -1837.346352 -1685.580790
110379  gdb_110380                OCC1C2C3CCC3N12       2.66086    1.527540    1.293600   2.3248   77.49 -0.2248  0.0562  0.2811  1062.8772  0.172401 -403.052688 -403.044658 -403.043714 -403.085468  31.638 -1866.111992 -1878.848542 -1890.110446 -1730.433251
110380  gdb_110381                OCC1C2C3OCC3N12       2.65596    1.669950    1.378570   1.3835   70.51 -0.2324  0.0423  0.2747   986.9101  0.148669 -438.977133 -438.969522 -438.968578 -439.009163  29.760 -1682.367317 -1693.589060 -1703.664972 -1559.332882
110381  gdb_110382              CC1C2C3C(CO)C2C13       4.46886    0.966740    0.915370   1.2897   83.55 -0.2606  0.0765  0.3371  1363.1181  0.182351 -387.008617 -387.000104 -386.999159 -387.041768  33.033 -1987.061214 -2000.383858 -2012.238130 -1845.237905
110382  gdb_110383              CC1C2C3C(CO)C2N13       5.25093    0.941190    0.928260   2.1565   79.73 -0.2293  0.0684  0.2978  1339.0824  0.170771 -403.043028 -403.034627 -403.033683 -403.076055  32.338 -1860.050255 -1872.553999 -1883.815903 -1724.526509
110383  gdb_110384              CC1C2C3C(CO)N2C13       5.31775    0.963010    0.950640   2.8515   79.67 -0.2384  0.0683  0.3067  1315.0785  0.171192 -403.044226 -403.036031 -403.035087 -403.076992  31.920 -1860.802011 -1873.435022 -1884.696926 -1725.114485
110384  gdb_110385              CCC1C2C3C(C)C2C13       5.19968    0.909240    0.897080   0.0453   90.74 -0.2768  0.0904  0.3672  1450.6216  0.205720 -351.088812 -351.080052 -351.079107 -351.122152  34.335 -2173.717531 -2188.662913 -2201.703178 -2018.897883
110385  gdb_110386              CCC1C2C3C(C)C2N13       4.16259    1.034490    0.958380   1.4672   87.30 -0.2243  0.0898  0.3141  1356.2169  0.194041 -367.123188 -367.114554 -367.113610 -367.156391  33.620 -2046.684609 -2060.819877 -2073.267773 -1898.156367
110386  gdb_110387              CCC1C2C3C(C)N2C13       5.44081    0.924180    0.912180   1.6544   87.17 -0.2253  0.0796  0.3049  1415.5113  0.193984 -367.122332 -367.113662 -367.112718 -367.155587  33.634 -2046.147462 -2060.260139 -2072.708035 -1897.651849
110387  gdb_110388              CCC1C2C3C(O)C2C13       5.33513    0.908730    0.897670   1.6474   82.81 -0.2511  0.0708  0.3219  1390.6476  0.182411 -387.014835 -387.006378 -387.005434 -387.047928  33.048 -1990.963065 -2004.320849 -2016.175749 -1849.103361
110388  gdb_110389              CCC1C2C3C(O)C2N13       4.25715    1.042210    0.965920   2.1348   79.40 -0.2370  0.0754  0.3124  1293.6131  0.171064 -403.050241 -403.042075 -403.041130 -403.083063  31.955 -1864.576478 -1877.227686 -1888.488963 -1728.924092
110389  gdb_110390                CCC1C2C3C1C2N3C       5.33989    0.932980    0.921140   1.1847   87.22 -0.2086  0.0837  0.2923  1402.0152  0.193773 -367.115222 -367.106613 -367.105669 -367.148374  33.629 -2041.685873 -2055.836828 -2068.284724 -1893.125627
110390  gdb_110391              CCN1C2C3C(C)C2C13       5.43171    0.946070    0.932700   1.1202   87.51 -0.2083  0.0853  0.2936  1390.8588  0.193676 -367.117958 -367.109347 -367.108403 -367.151057  33.712 -2043.402737 -2057.552438 -2070.000334 -1894.809234
110391  gdb_110392              CCN1C2C3C(O)C2C13       5.60123    0.951440    0.938960   2.1807   79.98 -0.2095  0.0753  0.2848  1327.7266  0.170275 -403.043059 -403.034727 -403.033783 -403.075940  32.426 -1860.069708 -1872.616750 -1883.878654 -1724.454345
110392  gdb_110393                CCN1C2C3C1C2N3C       5.58633    0.971170    0.958310   1.1563   83.98 -0.2095  0.0744  0.2839  1343.0557  0.181590 -383.143031 -383.134559 -383.133615 -383.175983  33.028 -1910.532099 -1923.879843 -1935.734743 -1768.223726
110393  gdb_110394              CN1C2C3C(CO)C2C13       4.66002    0.987850    0.937430   1.3867   80.03 -0.2096  0.0728  0.2824  1316.9428  0.170373 -403.035151 -403.026780 -403.025836 -403.068139  32.329 -1855.107367 -1867.629936 -1878.891840 -1719.559148
110394  gdb_110395              COC1C2C3C(C)C2C13       5.41883    0.955920    0.941720   1.0057   84.05 -0.2439  0.0926  0.3365  1357.8207  0.181876 -387.006318 -386.997781 -386.996837 -387.039559  32.646 -1985.618571 -1998.926154 -2010.781054 -1843.851738
110395  gdb_110396              COC1C2C3C(C)N2C13       5.68664    0.969750    0.957140   1.2609   80.50 -0.2302  0.0749  0.3050  1324.9309  0.170126 -403.037400 -403.028957 -403.028012 -403.070569  31.957 -1856.518634 -1868.996023 -1880.257300 -1721.083995
110396  gdb_110397              COC1C2C3C(O)C2C13       5.57597    0.955210    0.942560   1.8193   76.22 -0.2495  0.0712  0.3207  1298.7123  0.158591 -422.932443 -422.924240 -422.923296 -422.965356  31.342 -1802.928111 -1814.667549 -1825.336457 -1674.070393
110397  gdb_110398                COC1C2C3C1C2N3C       5.57036    0.982450    0.969430   1.0288   80.51 -0.2119  0.0863  0.2982  1308.8917  0.170047 -403.032103 -403.023766 -403.022822 -403.065055  31.882 -1853.194719 -1865.738624 -1877.000528 -1717.623910
110398  gdb_110399              OCC1C2C3C(O)C2C13       4.61737    0.964570    0.916150   2.1103   75.66 -0.2517  0.0664  0.3180  1305.3833  0.159087 -422.934594 -422.926402 -422.925458 -422.967474  31.717 -1804.277883 -1816.024224 -1826.693132 -1675.399457
110399  gdb_110400              OCC1C2C3C(O)C2N13       4.25691    1.068100    0.981980   1.7680   71.91 -0.2493  0.0595  0.3088  1217.9014  0.148089 -438.971206 -438.963459 -438.962514 -439.003622  30.360 -1678.648071 -1689.784473 -1699.859758 -1555.855855
110400  gdb_110401               CCC1C2C3C1C2C3=O       5.52148    0.935180    0.923600   3.4653   80.34 -0.2394  0.0088  0.2482  1325.8526  0.159199 -385.838548 -385.830596 -385.829652 -385.871332  30.593 -1880.684006 -1892.581577 -1903.250485 -1752.001363
110401  gdb_110402               CCC1C2C3N1C2C3=O       5.45819    0.979040    0.962830   3.6195   77.32 -0.2485 -0.0148  0.2337  1271.0619  0.147218 -401.864062 -401.856197 -401.855252 -401.896734  29.988 -1748.090099 -1759.153083 -1769.228368 -1625.714549
110402  gdb_110403               CCN1C2C3C1C2C3=O       5.79016    0.972650    0.961950   2.8003   76.93 -0.2227  0.0013  0.2240  1267.9531  0.146940 -401.864978 -401.857175 -401.856231 -401.897497  30.071 -1748.664898 -1759.766787 -1769.842699 -1626.193339
110403  gdb_110404               COC1C2C3C1C2C3=O       5.95323    0.979080    0.963120   3.6477   73.94 -0.2435  0.0075  0.2510  1239.7085  0.135371 -421.756314 -421.748611 -421.747667 -421.788955  28.875 -1692.748198 -1703.024285 -1712.507202 -1577.090759
110404  gdb_110405               OCC1C2C3C1C2C3=O       5.66493    0.941700    0.929630   3.8213   73.19 -0.2406  0.0068  0.2474  1260.1646  0.135814 -421.758019 -421.750308 -421.749364 -421.790633  29.267 -1693.818101 -1704.089168 -1713.572084 -1578.143719
110405  gdb_110406               OCC1C2C3N1C2C3=O       5.51305    0.994940    0.974780   2.3074   69.85 -0.2598 -0.0243  0.2355  1199.1907  0.124161 -437.784370 -437.776906 -437.775962 -437.816695  28.406 -1561.749419 -1571.286301 -1580.176221 -1452.271062
110406  gdb_110407              CC12CC3C(CO)C1N23       3.24876    1.174840    1.084700   2.8289   78.46 -0.2364  0.0704  0.3068  1212.1559  0.171220 -403.088596 -403.080062 -403.079118 -403.121819  32.685 -1888.644585 -1901.064871 -1912.326775 -1753.243831
110407  gdb_110408                CC12CC3C1C2C3CO       4.47511    1.046240    0.962010   1.4482   82.86 -0.2393  0.0785  0.3178  1297.2229  0.182532 -387.038170 -387.029557 -387.028612 -387.071118  33.643 -2005.605988 -2018.865880 -2030.720153 -1863.655294
110408  gdb_110409                CC12CC3C1N2C3CO       3.48361    1.227720    1.047250   2.9675   78.97 -0.2416  0.0845  0.3262  1203.3698  0.171436 -403.084114 -403.075894 -403.074949 -403.116696  32.316 -1885.832090 -1898.449413 -1909.710690 -1750.029102
110409  gdb_110410                CC12CN3C1C2C3CO       4.66088    1.092010    1.001360   3.2894   79.01 -0.2332  0.0734  0.3067  1239.8010  0.171615 -403.071838 -403.063672 -403.062728 -403.104308  32.191 -1878.128789 -1890.779998 -1902.041902 -1742.255521
110410  gdb_110411                CC12OC3C1C2C3CO       4.75074    1.066740    0.989490   2.9258   75.24 -0.2241  0.0729  0.2970  1241.0006  0.158159 -422.954690 -422.946259 -422.945315 -422.987600  32.344 -1816.888304 -1828.484670 -1839.153578 -1688.028703
110411  gdb_110412                CCC1C2C3C1CC23C       4.36321    1.032030    0.951190   0.2972   90.05 -0.2378  0.0920  0.3297  1368.1087  0.205913 -351.117279 -351.108433 -351.107489 -351.150421  34.939 -2191.580830 -2206.472246 -2219.513138 -2036.636935
110412  gdb_110413                CCC1C2C3C1CC23O       4.45101    1.035550    0.954780   1.1675   82.19 -0.2389  0.0802  0.3191  1309.7518  0.182356 -387.039013 -387.030506 -387.029561 -387.071821  33.753 -2006.134978 -2019.461386 -2031.315659 -1864.096433
110413  gdb_110414                CCC1C2C3C1OC23C       4.62760    1.048270    0.975430   1.6817   82.32 -0.2223  0.0837  0.3060  1313.7389  0.181550 -387.033949 -387.025264 -387.024320 -387.067087  33.663 -2002.957272 -2016.171984 -2028.026884 -1861.125806
110414  gdb_110415                CCC1C2C3N1CC23C       4.56297    1.063200    0.978740   1.7294   86.53 -0.2189  0.0830  0.3019  1322.3266  0.194264 -367.147988 -367.139264 -367.138320 -367.181034  34.118 -2062.246833 -2076.325625 -2088.773521 -1913.620071
110415  gdb_110416                CCC1C2C3N1CC23O       4.61224    1.072500    0.987330   1.0234   78.77 -0.2218  0.0663  0.2881  1260.8434  0.170782 -403.069261 -403.060938 -403.059994 -403.101916  32.817 -1876.511699 -1889.064389 -1900.326293 -1740.754519
110416  gdb_110417              CCC1C2CC3(C)C2N13       2.89818    1.284380    1.143030   1.4559   85.90 -0.2297  0.0940  0.3238  1221.2789  0.194303 -367.159649 -367.150920 -367.149975 -367.192866  34.129 -2069.564215 -2083.639869 -2096.087138 -1921.044757
110417  gdb_110418                CCC1C2N3C1CC23C       4.54248    1.047640    0.960970   1.5825   86.14 -0.2346  0.0873  0.3218  1339.2567  0.194491 -367.169429 -367.160677 -367.159733 -367.202551  34.013 -2075.701253 -2089.762475 -2102.210371 -1927.122182
110418  gdb_110419                CCN1C2C3C1CC23C       3.12016    1.229150    1.126120   0.8721   86.70 -0.2004  0.0932  0.2936  1234.4439  0.194069 -367.149705 -367.141017 -367.140073 -367.182827  34.178 -2063.324266 -2077.425648 -2089.873544 -1914.745195
110419  gdb_110420                COC1C2C3C1CC23C       4.49518    1.084600    0.997420   0.8956   83.44 -0.2347  0.0923  0.3270  1282.7379  0.182058 -387.031597 -387.023011 -387.022067 -387.064528  33.271 -2001.481371 -2014.758207 -2026.613107 -1859.520010
110420  gdb_110421                COC1C2C3C1CC23O       4.59488    1.087640    1.000980   1.6682   75.72 -0.2380  0.0775  0.3155  1225.7194  0.158482 -422.953326 -422.945086 -422.944142 -422.985918  32.075 -1816.032381 -1827.748602 -1838.417510 -1686.973233
110421  gdb_110422                COC1C2C3C1OC23C       4.79499    1.098400    1.022150   0.6527   75.68 -0.2224  0.0822  0.3047  1230.6957  0.157682 -422.947086 -422.938647 -422.937703 -422.980037  31.996 -1812.116725 -1823.708071 -1834.376979 -1683.282852
110422  gdb_110423                COC1C2N3C1CC23C       4.68150    1.098850    1.006290   2.3974   79.64 -0.2353  0.0857  0.3210  1256.5447  0.170478 -403.081509 -403.073009 -403.072065 -403.114439  32.382 -1884.197429 -1896.639050 -1907.900954 -1748.612814
110423  gdb_110424                OCC1C2C3C1CC23O       4.56612    1.050000    0.965880   1.5990   75.10 -0.2408  0.0752  0.3160  1239.0999  0.158976 -422.959903 -422.951637 -422.950693 -422.992506  32.446 -1820.159508 -1831.859413 -1842.528321 -1691.107262
110424  gdb_110425                OCC1C2C3N1CC23O       4.71492    1.101450    1.009770   2.9347   71.35 -0.2357  0.0574  0.2932  1179.2900  0.148107 -438.992741 -438.984977 -438.984033 -439.024809  30.901 -1692.161477 -1703.287212 -1713.363124 -1569.150888
110425  gdb_110426             CCC1C2C3C(N13)C2=O       2.92809    1.414160    1.189650   2.3248   75.08 -0.2340 -0.0064  0.2276  1099.0286  0.147499 -401.901308 -401.893450 -401.892506 -401.933952  30.119 -1771.462300 -1782.529676 -1792.605588 -1649.069179
110426  gdb_110427             CCC1C2C3C1C(=O)N23       3.52879    1.227790    1.036920   4.4737   75.18 -0.2465  0.0038  0.2503  1182.8313  0.147575 -401.909521 -401.901654 -401.900710 -401.942146  30.073 -1776.616031 -1787.677760 -1797.753672 -1654.210988
110427  gdb_110428             CCC1C2C3C2C(=O)C13       2.62222    1.534880    1.181670   3.4002   78.35 -0.2338  0.0090  0.2428  1106.4192  0.159326 -385.865182 -385.857191 -385.856247 -385.898035  30.959 -1897.397081 -1909.270179 -1919.939087 -1768.757736
110428  gdb_110429             CCC1C2C3C2C(=O)N13       2.70189    1.666530    1.262570   4.0163   74.71 -0.2423  0.0017  0.2440  1038.4265  0.147715 -401.903558 -401.895739 -401.894795 -401.936176  30.010 -1772.874195 -1783.966044 -1794.041956 -1650.464759
110429  gdb_110430               CCC1C2C3N2C1C3=O       2.67615    1.520960    1.171680   3.1132   74.91 -0.2472 -0.0149  0.2324  1095.5546  0.147914 -401.910303 -401.902436 -401.901491 -401.943140  29.923 -1777.106743 -1788.168472 -1798.243756 -1654.834732
110430  gdb_110431             CCN1C2C3C2C(=O)C13       2.69844    1.607410    1.229580   2.7541   75.30 -0.2124  0.0026  0.2150  1058.0290  0.147250 -401.895173 -401.887350 -401.886405 -401.927775  30.249 -1767.612532 -1778.701871 -1788.777155 -1645.193056
110431  gdb_110432             COC1C2C3C1C(=O)N23       3.75519    1.274590    1.084650   3.9235   68.87 -0.2469 -0.0020  0.2449  1105.9502  0.123650 -437.822508 -437.814875 -437.813930 -437.854982  28.446 -1585.681358 -1595.112190 -1604.001483 -1476.296499
110432  gdb_110433             COC1C2C3C2C(=O)C13       2.70601    1.632390    1.242820   3.5281   71.93 -0.2362  0.0073  0.2434  1033.1335  0.135520 -421.783054 -421.775316 -421.774372 -421.815739  29.210 -1709.527789 -1719.781913 -1729.264829 -1593.897960
110433  gdb_110434               COC1C2C3N2C1C3=O       2.77355    1.606270    1.227880   2.9673   68.71 -0.2506 -0.0169  0.2337  1025.1055  0.123980 -437.826251 -437.818620 -437.817676 -437.858948  28.250 -1588.030124 -1597.462211 -1606.352131 -1478.785199
110434  gdb_110435             OCC1C2C3C(N13)C2=O       2.98413    1.427210    1.205180   2.5057   67.82 -0.2431 -0.0142  0.2290  1037.4527  0.124409 -437.821474 -437.814002 -437.813058 -437.853712  28.602 -1585.032513 -1594.564375 -1603.454295 -1475.499562
110435  gdb_110436             OCC1C2C3C1C(=O)N23       3.60157    1.253030    1.055210   5.4649   68.15 -0.2478  0.0023  0.2501  1114.1258  0.124167 -437.829220 -437.821594 -437.820650 -437.861639  28.751 -1589.893198 -1599.328423 -1608.218343 -1480.473826
110436  gdb_110437             OCC1C2C3C2C(=O)C13       2.62879    1.591590    1.207520   3.2345   70.85 -0.2406  0.0001  0.2407  1038.8076  0.136072 -421.785226 -421.777469 -421.776525 -421.818146  29.613 -1710.890738 -1721.132940 -1730.615856 -1595.408375
110437  gdb_110438             OCC1C2C3C2C(=O)N13       2.74917    1.695790    1.280440   4.4021   67.38 -0.2510 -0.0086  0.2423   980.1312  0.124567 -437.823943 -437.816466 -437.815522 -437.856261  28.533 -1586.581833 -1596.110557 -1605.000477 -1477.099083
110438  gdb_110439               OCC1C2C3N2C1C3=O       2.70370    1.542600    1.181520   2.0390   67.55 -0.2527 -0.0229  0.2298  1037.8767  0.124579 -437.829500 -437.821860 -437.820916 -437.862318  28.623 -1590.068900 -1599.495341 -1608.385261 -1480.899905
110439  gdb_110440              CC1C2C3C(C2CO)N13       3.04532    1.290090    1.084430   2.0996   78.12 -0.2335  0.0730  0.3065  1180.1261  0.171168 -403.073414 -403.065024 -403.064080 -403.106302  32.426 -1879.117744 -1891.628391 -1902.890295 -1743.506774
110440  gdb_110441              CC1C2C3C(CO)C1N23       2.64105    1.369330    1.080880   1.8672   77.59 -0.2414  0.0614  0.3029  1177.4166  0.171513 -403.078410 -403.069839 -403.068895 -403.112016  32.426 -1882.252779 -1894.649846 -1905.911750 -1747.092360
110441  gdb_110442              CC1C2C3C1C(CO)N23       3.57861    1.182610    1.073180   2.7988   77.86 -0.2445  0.0723  0.3168  1199.0439  0.171674 -403.074220 -403.066017 -403.065073 -403.106917  32.087 -1879.623516 -1892.251507 -1903.513411 -1743.892692
110442  gdb_110443                CC1C2C3C2C1C3CO       2.88920    1.300270    1.069990   1.3842   81.85 -0.2441  0.0794  0.3235  1207.2825  0.182875 -387.033647 -387.025137 -387.024193 -387.066610  33.286 -2002.767765 -2016.092291 -2027.947191 -1860.826484
110443  gdb_110444                CC1C2C3C2N1C3CO       2.87778    1.412490    1.145020   3.0608   78.17 -0.2351  0.0828  0.3180  1133.8082  0.171825 -403.068756 -403.060701 -403.059757 -403.101218  31.903 -1876.194807 -1888.915669 -1900.177573 -1740.316518
110444  gdb_110445              CCC1C2C3C(C)C1N23       2.59603    1.378710    1.089530   1.8340   85.03 -0.2385  0.0711  0.3096  1228.1548  0.194968 -367.158361 -367.149580 -367.148636 -367.192070  33.653 -2068.755983 -2082.799007 -2095.246903 -1920.545260
110445  gdb_110446              CCC1C2C3C(C2C)N13       3.49870    1.171850    1.056610   1.6362   85.41 -0.2318  0.0880  0.3197  1267.7606  0.194638 -367.153009 -367.144394 -367.143450 -367.186124  33.673 -2065.397555 -2079.544746 -2091.992642 -1916.814092
110446  gdb_110447              CCC1C2C3C(C2O)N13       3.55126    1.180240    1.064430   1.1378   77.81 -0.2312  0.0673  0.2985  1211.0148  0.171133 -403.075470 -403.067139 -403.066195 -403.108379  32.452 -1880.407902 -1892.955572 -1904.217476 -1744.810110
110447  gdb_110448              CCC1C2C3C(O)C1N23       2.59177    1.579050    1.216780   2.1013   76.99 -0.2500  0.0488  0.2988  1092.1901  0.171929 -403.088092 -403.079875 -403.078930 -403.120807  32.132 -1888.328321 -1900.947527 -1912.208803 -1752.608792
110448  gdb_110449              CCC1C2C3C1C(C)N23       2.98806    1.268820    1.065870   1.6995   85.08 -0.2316  0.0861  0.3177  1246.6721  0.194561 -367.152690 -367.144064 -367.143119 -367.185775  33.737 -2065.197380 -2079.337668 -2091.784936 -1916.595091
110449  gdb_110450                CCC1C2C3C2C1C3C       2.74851    1.322430    1.065860   0.1981   88.74 -0.2422  0.0853  0.3275  1260.2606  0.206355 -351.112726 -351.104039 -351.103094 -351.145903  34.505 -2188.723782 -2203.714972 -2216.755236 -2033.801850
110450  gdb_110451                CCC1C2C3C2C1C3O       2.80070    1.332820    1.075920   1.7745   81.18 -0.2414  0.0830  0.3245  1205.4849  0.183004 -387.036805 -387.028429 -387.027485 -387.069723  33.220 -2004.749438 -2018.158050 -2030.012950 -1862.779919
110451  gdb_110452                CN1C2C3C2C1C3CO       3.03915    1.330180    1.103670   1.9132   78.61 -0.2025  0.0764  0.2789  1160.9334  0.170944 -403.063435 -403.055081 -403.054137 -403.096242  32.473 -1872.855831 -1885.389069 -1896.650973 -1737.194033
110452  gdb_110453              COC1C2C3C(C)C1N23       2.61736    1.595550    1.220370   1.5362   78.12 -0.2451  0.0631  0.3082  1095.2651  0.171328 -403.080111 -403.071759 -403.070815 -403.113107  31.812 -1883.320171 -1895.854664 -1907.116568 -1747.776972
110453  gdb_110454              COC1C2C3C(O)C1N23       2.78106    1.647170    1.279570   2.1158   70.46 -0.2584  0.0536  0.3120  1020.7787  0.148595 -439.012734 -439.004990 -439.004046 -439.045156  29.842 -1704.707265 -1715.845549 -1725.921461 -1581.918814
110454  gdb_110455              COC1C2C3C1C(C)N23       3.14248    1.324870    1.115620   2.1878   78.46 -0.2309  0.0847  0.3156  1168.8738  0.170525 -403.065370 -403.056946 -403.056002 -403.098377  32.143 -1874.070061 -1886.559373 -1897.821277 -1738.533765
110455  gdb_110456                COC1C2C3C2C1C3C       2.89683    1.377030    1.115630   1.0646   82.26 -0.2397  0.0866  0.3263  1185.4290  0.182497 -387.033721 -387.025262 -387.024318 -387.066770  32.789 -2002.814200 -2016.170729 -2028.025629 -1860.926885
110456  gdb_110457                COC1C2C3C2C1C3O       2.95349    1.386130    1.125040   2.1220   74.76 -0.2368  0.0811  0.3178  1132.0205  0.159106 -422.957310 -422.949167 -422.948223 -422.990124  31.501 -1818.532377 -1830.309466 -1840.978374 -1689.612536
110457  gdb_110458              COC1C2C3C2N(C)C13       2.73926    1.604490    1.253100   1.1459   78.85 -0.2001  0.0776  0.2777  1074.4443  0.170552 -403.061734 -403.053366 -403.052421 -403.094674  32.106 -1871.788438 -1884.312891 -1895.574167 -1736.210099
110458  gdb_110459              OCC1C2C3C(C2O)N13       3.67423    1.186790    1.080510   2.5152   70.59 -0.2438  0.0603  0.3041  1143.5575  0.148028 -438.995327 -438.987357 -438.986413 -439.027854  30.915 -1693.784215 -1704.780683 -1714.856595 -1571.061653
110459  gdb_110460              OCC1C2C3C(O)C1N23       2.75912    1.709740    1.313060   3.2861   69.90 -0.2476  0.0468  0.2944   987.4489  0.149408 -439.011213 -439.003692 -439.002748 -439.042993  29.915 -1703.752823 -1715.031043 -1725.106955 -1580.561512
110460  gdb_110461                OCC1C2C3C2C1C3O       3.52580    1.151870    1.026730   0.5807   74.36 -0.2442  0.0713  0.3155  1197.8937  0.159498 -422.956747 -422.948558 -422.947614 -422.989550  31.964 -1818.179090 -1829.927313 -1840.596221 -1689.252345
110461  gdb_110462              CCC1C2C3C2C2C3C12       3.75465    1.341020    1.207210   0.0542   83.94 -0.2162  0.0886  0.3048  1121.2236  0.184403 -349.915389 -349.907940 -349.906996 -349.947284  30.698 -2065.235658 -2079.226599 -2091.081499 -1922.880221
110462  gdb_110463              CCC1C2C3C2C2C3N12       3.82070    1.402050    1.259690   1.4897   80.35 -0.2233  0.0744  0.2976  1074.4159  0.172676 -365.959372 -365.952061 -365.951117 -365.991124  29.791 -1944.231215 -1957.419572 -1968.681476 -1808.163418
110463  gdb_110464              CCC1C2C3C2N2C3C12       3.84217    1.354090    1.220440   1.8971   79.97 -0.2216  0.0760  0.2976  1095.8371  0.172876 -365.957753 -365.950417 -365.949472 -365.989628  29.702 -1943.215278 -1956.387947 -1967.649223 -1807.224665
110464  gdb_110465              COC1C2C3C2C2C3C12       3.89320    1.417560    1.273260   1.0161   77.51 -0.2180  0.0814  0.2994  1046.0508  0.160514 -385.829000 -385.821778 -385.820834 -385.860804  29.002 -1874.692550 -1887.048202 -1897.717110 -1745.394948
110465  gdb_110466              COC1C2C3C2N2C3C12       3.99811    1.424950    1.283460   1.0997   73.59 -0.2263  0.0687  0.2949  1023.6585  0.148910 -401.869756 -401.862634 -401.861689 -401.901558  28.054 -1751.663136 -1763.192358 -1773.267643 -1628.741653
110466  gdb_110467              OCC1C2C3C2C2C3C12       3.81708    1.368110    1.228480   1.2965   76.78 -0.2174  0.0803  0.2977  1055.3767  0.161000 -385.836661 -385.829453 -385.828509 -385.868298  29.406 -1879.499897 -1891.864334 -1902.533242 -1750.097501
110467  gdb_110468              OCC1C2C3C2C2C3N12       3.86951    1.440480    1.286450   2.9017   72.87 -0.2339  0.0660  0.2999  1004.8590  0.149867 -401.882523 -401.875703 -401.874759 -401.913737  28.043 -1759.674543 -1771.393274 -1781.469186 -1636.384085
110468  gdb_110469              OCC1C2C3C2N2C3C12       3.90580    1.384370    1.244230   3.0805   72.87 -0.2221  0.0732  0.2952  1029.2439  0.149464 -401.878762 -401.871674 -401.870730 -401.910358  28.404 -1757.314482 -1768.865040 -1778.940952 -1634.263732
110469  gdb_110470              CCC1C2C3C4C1C2N34       4.06340    1.272600    1.254130   2.0299   79.96 -0.2260  0.0756  0.3016  1098.9048  0.172707 -365.930350 -365.923057 -365.922113 -365.962257  29.382 -1926.019649 -1939.219301 -1950.481205 -1790.049116
110470  gdb_110471              CCC1C2C3C4C2C1N34       4.55081    1.220490    1.174750   1.8487   80.84 -0.2246  0.0755  0.3001  1133.0189  0.172536 -365.925334 -365.918042 -365.917098 -365.957109  29.513 -1922.872064 -1936.072343 -1947.334247 -1786.818700
110471  gdb_110472              CCC1C2C3C4C3C2C14       3.95589    1.275450    1.258430   0.0699   84.43 -0.2359  0.0861  0.3220  1116.2516  0.184144 -349.885229 -349.877825 -349.876881 -349.917166  30.389 -2046.309987 -2060.329165 -2072.184065 -1903.980905
110472  gdb_110473              CCC1C2C3C4C3N1C24       4.02479    1.338380    1.316010   1.5068   80.70 -0.2155  0.0814  0.2969  1067.0176  0.172476 -365.920194 -365.912920 -365.911976 -365.951988  29.548 -1919.646667 -1932.858242 -1944.120146 -1783.605226
110473  gdb_110474              CCC1C2C3C4C3N2C14       4.06601    1.286580    1.270270   1.8442   80.47 -0.2195  0.0731  0.2927  1092.7495  0.172590 -365.924327 -365.917001 -365.916057 -365.956324  29.465 -1922.240162 -1935.419106 -1946.681010 -1786.326105
110474  gdb_110475              CCN1C2C3N4C3C1C24       4.22633    1.333080    1.315970   1.7491   77.09 -0.2206  0.0683  0.2889  1046.8377  0.160899 -381.968582 -381.961482 -381.960538 -382.000226  28.554 -1801.406402 -1813.837982 -1824.506890 -1671.648208
110475  gdb_110476              COC1C2C3C4C1C2N34       4.22563    1.354530    1.337110   2.2906   73.43 -0.2278  0.0751  0.3029  1016.8847  0.148943 -401.846591 -401.839547 -401.838603 -401.878332  27.631 -1737.126890 -1748.705058 -1758.780970 -1614.167129
110476  gdb_110477              COC1C2C3C4C2C1N34       4.78194    1.288890    1.245240   0.8974   74.22 -0.2292  0.0724  0.3016  1050.7168  0.148537 -401.838826 -401.831738 -401.830793 -401.870496  27.914 -1732.254282 -1743.804840 -1753.880125 -1609.249968
110477  gdb_110478              COC1C2C3C4C3C2C14       4.12702    1.352210    1.336180   0.9741   77.88 -0.2322  0.0843  0.3165  1036.7824  0.160307 -385.802310 -385.795126 -385.794182 -385.834169  28.669 -1857.944335 -1870.323832 -1880.992740 -1728.681246
110478  gdb_110479              COC1C2C3C4C3N2C14       4.25287    1.359770    1.346100   1.5143   74.03 -0.2241  0.0638  0.2879  1015.7351  0.148782 -401.839031 -401.831957 -401.831012 -401.870832  27.750 -1732.382922 -1743.942265 -1754.017549 -1609.460811
110479  gdb_110480              OCC1C2C3C4C1C2N34       4.14476    1.288420    1.270140   2.4915   72.96 -0.2274  0.0688  0.2962  1037.3893  0.149336 -401.850153 -401.843096 -401.842152 -401.881888  28.062 -1739.362077 -1750.932088 -1761.008000 -1616.398551
110480  gdb_110481              OCC1C2C3C4C2C1N34       4.63339    1.247280    1.196590   3.1093   73.79 -0.2251  0.0704  0.2955  1064.2329  0.149118 -401.845495 -401.838453 -401.837509 -401.877045  28.199 -1736.439140 -1748.018563 -1758.094475 -1613.359524
110481  gdb_110482              OCC1C2C3C4C3C2C14       4.04252    1.273960    1.256690   1.7504   76.91 -0.2421  0.0647  0.3068  1062.1645  0.160817 -385.805636 -385.798471 -385.797526 -385.837373  29.130 -1860.031430 -1872.422850 -1883.091131 -1730.691785
110482  gdb_110483              OCC1C2C3C4C3N1C24       4.08128    1.366700    1.338700   2.6827   73.22 -0.2268  0.0634  0.2902  1001.1707  0.149460 -401.841379 -401.834497 -401.833552 -401.872787  27.992 -1733.856313 -1745.536138 -1755.611422 -1610.687591
110483  gdb_110484              OCC1C2C3C4C3N2C14       4.15220    1.301440    1.285650   2.9435   73.48 -0.2206  0.0680  0.2886  1032.1364  0.149188 -401.843805 -401.836710 -401.835765 -401.875622  28.162 -1735.378650 -1746.924815 -1757.000100 -1612.466579
110484  gdb_110485               CCC1C2C3C=CC1C23       3.11085    1.439660    1.279380   0.4028   85.48 -0.2171  0.0171  0.2342  1097.0663  0.184318 -349.929955 -349.922255 -349.921311 -349.962080  31.429 -2074.375954 -2088.209390 -2100.064290 -1932.164844
110485  gdb_110486               CCC1C2C3C=CC1N23       3.20607    1.435430    1.273880   1.7975   81.34 -0.2110  0.0014  0.2124  1081.5912  0.172832 -365.974092 -365.966484 -365.965540 -366.006226  30.481 -1953.468147 -1966.470134 -1977.732038 -1817.640059
110486  gdb_110487               CCN1C2C3C=CC1C23       3.19701    1.528030    1.353350   0.5310   83.31 -0.2026  0.0096  0.2123  1039.7884  0.172230 -365.966422 -365.958863 -365.957919 -365.998304  30.797 -1948.655153 -1961.687888 -1972.949792 -1812.668933
110487  gdb_110488               COC1C2C3C1N=CN23       3.98643    1.395160    1.210320   1.3305   71.28 -0.2379 -0.0118  0.2261  1037.2473  0.137158 -417.942062 -417.934866 -417.933922 -417.973797  27.804 -1648.431630 -1659.025237 -1668.508153 -1531.845478
110488  gdb_110489               COC1C2C3C=CC1C23       3.18810    1.546610    1.364930   1.0491   79.16 -0.2179  0.0169  0.2348  1017.5513  0.160493 -385.849116 -385.841662 -385.840718 -385.881045  29.679 -1887.315521 -1899.525591 -1910.194499 -1758.096358
110489  gdb_110490               COC1C2C3C=CC1N23       3.29012    1.536460    1.355540   1.5700   75.17 -0.2144  0.0004  0.2149  1004.1946  0.148910 -401.891268 -401.883884 -401.882940 -401.923257  28.787 -1765.162109 -1776.526925 -1786.602837 -1642.357970
110490  gdb_110491               OCC1C2C3C=CC1C23       3.08105    1.399130    1.291060   1.6260   78.06 -0.2202  0.0116  0.2318  1055.6028  0.161069 -385.849728 -385.842249 -385.841305 -385.881778  30.133 -1887.699557 -1899.893939 -1910.562847 -1758.556322
110491  gdb_110492               OCC1C2C3C=CC1N23       3.21377    1.400040    1.286390   2.8004   74.36 -0.2122  0.0001  0.2124  1039.0435  0.149403 -401.893088 -401.885659 -401.884715 -401.925172  29.205 -1766.304176 -1777.640753 -1787.716665 -1643.559650
110492  gdb_110493               OCC1C2C=CC3C2N13       3.10753    1.474390    1.365260   2.5191   74.71 -0.2306 -0.0052  0.2254  1004.5892  0.149493 -401.889902 -401.882643 -401.881699 -401.921622  29.158 -1764.304932 -1775.748186 -1785.824098 -1641.331993
110493  gdb_110494               CCC1C2C3C=CC2C13       4.83561    1.072940    1.035680   0.2090   86.98 -0.2167  0.0092  0.2259  1255.0975  0.183895 -349.901289 -349.893595 -349.892651 -349.933513  31.278 -2056.387781 -2070.224982 -2082.079882 -1914.238795
110494  gdb_110495               CCC1C2C3C=CC2N13       4.75284    1.128320    1.097160   1.5106   83.36 -0.2130 -0.0050  0.2080  1195.7604  0.172332 -365.931527 -365.923955 -365.923011 -365.963611  30.527 -1926.758227 -1939.782804 -1951.044708 -1790.898763
110495  gdb_110496               COC1C2C3C=CC2C13       5.08984    1.145590    1.093420   1.0352   80.15 -0.2179  0.0077  0.2256  1162.0837  0.160072 -385.819726 -385.812298 -385.811354 -385.851676  29.564 -1868.873032 -1881.099417 -1891.768325 -1739.667046
110496  gdb_110497               OCC1C2C3C=CC2C13       4.96113    1.080260    1.042150   1.3363   79.92 -0.2182  0.0079  0.2261  1192.5905  0.160512 -385.821051 -385.813590 -385.812646 -385.853117  29.959 -1869.704481 -1881.910159 -1892.579067 -1740.571287
110497  gdb_110498               OCC1C2C3C=CC2N13       4.75924    1.156220    1.125880   2.7441   75.90 -0.2247 -0.0140  0.2108  1119.7344  0.149469 -401.853146 -401.846024 -401.845080 -401.884790  28.829 -1741.240211 -1752.769434 -1762.845346 -1618.219582
110498  gdb_110499              CC12CC3C(C13)C2CO       2.57974    1.393460    1.146490   1.7379   81.46 -0.2416  0.0732  0.3149  1166.4264  0.182642 -387.037098 -387.028498 -387.027554 -387.070193  33.759 -2004.933298 -2018.201348 -2030.056248 -1863.074849
110499  gdb_110500              CC12CC3C(C1CO)N23       2.68749    1.377480    1.152880   1.5081   77.57 -0.2390  0.0631  0.3021  1146.8079  0.171158 -403.089184 -403.080660 -403.079716 -403.122327  32.813 -1889.013561 -1901.440121 -1912.702025 -1753.562605
110500  gdb_110501                CC12CC3C1N3C2CO       2.65185    1.448010    1.192220   2.8680   77.76 -0.2422  0.0709  0.3132  1121.0714  0.171262 -403.078956 -403.070645 -403.069700 -403.111684  32.587 -1882.595398 -1895.155619 -1906.416895 -1746.884027
110501  gdb_110502              CC12CN3C(C13)C2CO       2.61341    1.411290    1.145290   1.3212   77.60 -0.2349  0.0660  0.3010  1145.5990  0.170958 -403.074595 -403.066092 -403.065148 -403.107727  32.862 -1879.858832 -1892.298570 -1903.560474 -1744.400974
110502  gdb_110503              CC12OC3C(C13)C2CO       2.66666    1.553810    1.255410   1.8241   73.79 -0.2339  0.0595  0.2934  1060.9205  0.158100 -422.957429 -422.948919 -422.947975 -422.990715  32.558 -1818.607051 -1830.153844 -1840.822752 -1689.983393
110503  gdb_110504              CCC1C2C3CC1(C)C23       2.55072    1.390790    1.146980   0.2487   89.02 -0.2403  0.0915  0.3318  1221.1754  0.205946 -351.116979 -351.108145 -351.107201 -351.150208  35.029 -2191.392577 -2206.291524 -2219.332416 -2036.503276
110504  gdb_110505              CCC1C2C3CC1(C)N23       2.65712    1.378470    1.155510   1.7551   85.05 -0.2366  0.0807  0.3172  1200.0584  0.194494 -367.169770 -367.161009 -367.160065 -367.203040  34.087 -2075.915234 -2089.970808 -2102.418704 -1927.429034
110505  gdb_110506              CCC1C2C3CC1(O)C23       2.58898    1.512020    1.240800   1.2164   81.18 -0.2347  0.0599  0.2946  1116.2350  0.182042 -387.041978 -387.033277 -387.032333 -387.075327  34.016 -2007.995542 -2021.200214 -2033.055114 -1866.296480
110506  gdb_110507                CCC1C2C3N2CC13C       2.58336    1.408180    1.145730   1.9351   85.11 -0.2304  0.0820  0.3124  1200.1220  0.194279 -367.154888 -367.146150 -367.145205 -367.188138  34.135 -2066.576645 -2080.646652 -2093.093920 -1918.077895
110507  gdb_110508                CCC1C2C3N2CC13O       2.68297    1.509100    1.228510   2.4628   77.56 -0.2334  0.0602  0.2936  1099.3756  0.170971 -403.081534 -403.073259 -403.072315 -403.114216  32.726 -1884.213117 -1896.795927 -1908.057831 -1748.472880
110508  gdb_110509              CCC1C2C3OC1(C)C23       2.64227    1.510080    1.224730   1.5255   81.32 -0.2269  0.0783  0.3052  1128.2775  0.181526 -387.036262 -387.027649 -387.026705 -387.069321  33.737 -2004.408701 -2017.668593 -2029.523493 -1862.527661
110509  gdb_110510              CCC1N2C3CC1(C)C23       2.59617    1.431350    1.178870   1.7513   85.24 -0.2295  0.0853  0.3148  1183.7191  0.194264 -367.157719 -367.149002 -367.148058 -367.190846  34.171 -2068.353123 -2082.436307 -2094.884203 -1919.777189
110510  gdb_110511              CCC1N2C3CC1(O)C23       2.64503    1.445370    1.190950   2.2886   78.06 -0.2324  0.0658  0.2983  1134.9327  0.170859 -403.083878 -403.075528 -403.074584 -403.116649  32.864 -1885.683998 -1898.219745 -1909.481649 -1749.999609
110511  gdb_110512              COC1C2C3CC1(C)C23       2.57636    1.526910    1.233780   1.0815   82.60 -0.2380  0.0927  0.3307  1128.1662  0.182062 -387.038050 -387.029428 -387.028484 -387.071184  33.337 -2005.530687 -2018.784932 -2030.639832 -1863.696710
110512  gdb_110513              COC1C2C3CC1(C)N23       2.68444    1.504680    1.240020   1.4292   78.77 -0.2454  0.0748  0.3202  1109.8074  0.170563 -403.088505 -403.079954 -403.079010 -403.121686  32.429 -1888.587482 -1900.997100 -1912.259004 -1753.160372
110513  gdb_110514              COC1C2C3CC1(O)C23       2.66924    1.601960    1.299090   1.4789   75.00 -0.2371  0.0716  0.3087  1047.0316  0.158775 -422.964527 -422.956337 -422.955392 -422.997080  32.007 -1823.061110 -1834.808706 -1845.476986 -1693.977488
110514  gdb_110515                COC1C2C3N2CC13C       2.61011    1.547250    1.232700   2.0049   78.68 -0.2341  0.0818  0.3158  1107.2188  0.170381 -403.075151 -403.066638 -403.065693 -403.108266  32.432 -1880.207727 -1892.641190 -1903.902467 -1744.739201
110515  gdb_110516                COC1C2C3N2CC13O       2.72359    1.612930    1.296160   2.1275   71.16 -0.2347  0.0615  0.2961  1027.0544  0.147132 -439.000952 -438.992901 -438.991957 -439.033450  31.032 -1697.313954 -1708.259593 -1718.335505 -1574.573193
110516  gdb_110517              COC1C2C3OC1(C)C23       2.67658    1.608840    1.282340   2.2039   75.00 -0.2273  0.0776  0.3049  1059.6558  0.157578 -422.951836 -422.943422 -422.942478 -422.984863  32.027 -1815.097393 -1826.704427 -1837.373335 -1686.311211
110517  gdb_110518              OCC1C2C3CC1(O)C23       2.71260    1.572250    1.299740   2.6311   74.12 -0.2331  0.0589  0.2920  1035.2917  0.159281 -422.965816 -422.957682 -422.956737 -422.998346  32.283 -1823.869969 -1835.652705 -1846.320986 -1694.771915
110518  gdb_110519                OCC1C2C3N2CC13O       2.78478    1.574190    1.291000   3.0668   70.37 -0.2267  0.0518  0.2784  1017.3287  0.147632 -439.003233 -438.995215 -438.994271 -439.035759  31.332 -1698.745302 -1709.711649 -1719.787561 -1576.022111
110519  gdb_110520              OCC1N2C3CC1(O)C23       2.71325    1.450440    1.198460   1.8424   70.51 -0.2446  0.0571  0.3016  1074.7152  0.147880 -439.004974 -438.997048 -438.996104 -439.037387  31.219 -1699.837795 -1710.861873 -1720.937785 -1577.043696
110520  gdb_110521              CC12C3C(CO)C1CN23       2.93659    1.279210    1.124160   2.3726   78.82 -0.2309  0.0729  0.3038  1174.4193  0.170970 -403.078949 -403.070416 -403.069471 -403.111999  32.738 -1882.591006 -1895.011919 -1906.273196 -1747.081692
110521  gdb_110522              CC12C3CC1C(CO)C23       2.77714    1.297030    1.122110   1.5898   82.64 -0.2343  0.0789  0.3131  1194.4733  0.182682 -387.038554 -387.029907 -387.028962 -387.071654  33.565 -2005.846951 -2019.085509 -2030.939781 -1863.991639
110522  gdb_110523              CC12C3CC1C(CO)N23       2.74466    1.409330    1.185200   3.0346   78.70 -0.2416  0.0887  0.3303  1129.8506  0.171655 -403.084794 -403.076574 -403.075630 -403.117410  32.212 -1886.258796 -1898.876119 -1910.138024 -1750.477144
110523  gdb_110524              CC12C3CN1C(CO)C23       2.79224    1.388150    1.220190   3.1147   78.80 -0.2348  0.0823  0.3171  1119.3503  0.171761 -403.074828 -403.066649 -403.065705 -403.107389  32.133 -1880.005041 -1892.648093 -1903.909997 -1744.188876
110524  gdb_110525              CC12C3OC1C(CO)C23       2.78528    1.332180    1.140280   3.1835   74.82 -0.2245  0.0725  0.2970  1147.5542  0.158453 -422.950976 -422.942540 -422.941596 -422.984000  32.190 -1814.557735 -1826.150964 -1836.819872 -1685.769671
110525  gdb_110526                CCC1C2C3CC1C23C       3.43945    1.118060    1.067060   0.4379   89.69 -0.2319  0.0883  0.3202  1298.8469  0.206230 -351.117331 -351.108439 -351.107495 -351.150756  34.822 -2191.613461 -2206.476011 -2219.516903 -2036.847151
110526  gdb_110527                CCC1C2C3CC1C23O       3.50313    1.127000    1.071760   1.1891   81.91 -0.2302  0.0744  0.3046  1242.3746  0.182757 -387.036203 -387.027715 -387.026771 -387.069233  33.564 -2004.371678 -2017.710009 -2029.564909 -1862.472440
110527  gdb_110528                CCC1C2C3OC1C23C       3.60343    1.131110    1.077080   1.8274   82.20 -0.2253  0.0760  0.3013  1258.6948  0.181926 -387.033036 -387.024323 -387.023379 -387.066401  33.475 -2002.384357 -2015.581498 -2027.436398 -1860.695334
110528  gdb_110529                CCC1C2C3OC1C23O       3.67299    1.140370    1.081850   0.8279   74.56 -0.2283  0.0667  0.2950  1201.9071  0.158504 -422.952465 -422.944206 -422.943262 -422.985329  32.150 -1815.492096 -1827.196394 -1837.865302 -1686.603630
110529  gdb_110530                CCC1C2CC3N1C23C       3.19418    1.227160    1.090230   1.5800   86.14 -0.2291  0.0994  0.3285  1248.7188  0.194547 -367.160531 -367.151763 -367.150819 -367.193790  34.042 -2070.117678 -2084.168860 -2096.616756 -1921.624576
110530  gdb_110531                CCC1C2N3CC1C23C       3.66990    1.107700    1.070000   1.7471   85.86 -0.2298  0.0834  0.3132  1279.2213  0.194526 -367.157854 -367.149081 -367.148137 -367.191250  33.992 -2068.437836 -2082.485880 -2094.933776 -1920.030703
110531  gdb_110532                CCN1C2C3CC1C23C       3.50641    1.178030    1.118110   0.6990   86.82 -0.2019  0.0863  0.2883  1240.7493  0.194254 -367.150624 -367.141894 -367.140950 -367.183852  34.089 -2063.900946 -2077.975973 -2090.423869 -1915.388391
110532  gdb_110533                COC1C2C3CC1C23C       3.57524    1.185540    1.117330   1.3010   83.14 -0.2348  0.0892  0.3240  1214.4591  0.182379 -387.037870 -387.029210 -387.028266 -387.071115  33.131 -2005.417735 -2018.648135 -2030.503035 -1863.653412
110533  gdb_110534                COC1C2C3CC1C23O       3.63677    1.196370    1.123170   1.6906   75.43 -0.2319  0.0727  0.3046  1158.6526  0.158965 -422.956353 -422.948130 -422.947186 -422.989101  31.835 -1817.931851 -1829.658739 -1840.327647 -1688.970594
110534  gdb_110535                COC1C2C3NC1C23O       3.67323    1.213780    1.135950   2.5749   71.93 -0.2129  0.0658  0.2786  1133.0272  0.147516 -438.985050 -438.976952 -438.976008 -439.017816  31.099 -1687.335305 -1698.251452 -1708.327364 -1564.762717
110535  gdb_110536                COC1C2C3OC1C23C       3.70792    1.201510    1.133080   2.3214   75.69 -0.2275  0.0757  0.3032  1173.3407  0.157972 -422.948500 -422.939990 -422.939046 -422.981871  31.763 -1813.004023 -1824.550816 -1835.219724 -1684.433704
110536  gdb_110537                COC1C2C3OC1C23O       3.77557    1.214020    1.139550   1.6487   68.14 -0.2325  0.0653  0.2979  1116.7048  0.134577 -458.867598 -458.859564 -458.858619 -458.900435  30.409 -1625.904057 -1635.971811 -1645.454100 -1510.113586
110537  gdb_110538                COC1C2N3CC1C23C       3.83250    1.175320    1.122500   2.6815   79.31 -0.2331  0.0831  0.3162  1193.4739  0.170681 -403.077519 -403.068996 -403.068052 -403.110652  32.278 -1881.693668 -1894.120856 -1905.382760 -1746.236438
110538  gdb_110539                OCC1C2C3CC1C23O       3.38205    1.162630    1.047130   2.3052   75.03 -0.2323  0.0727  0.3049  1194.4804  0.159365 -422.955705 -422.947436 -422.946491 -422.988513  32.289 -1817.525225 -1829.223248 -1839.891529 -1688.601619
110539  gdb_110540                OCC1C2C3OC1C23O       3.77464    1.145770    1.090650   2.2045   67.03 -0.2353  0.0539  0.2892  1138.7246  0.135219 -458.873081 -458.865053 -458.864109 -458.905893  30.849 -1629.344689 -1639.416208 -1648.899124 -1513.538530
110540  gdb_110541                CCC1C2C3CC1CC23       3.26160    1.297440    1.248840   0.0625   87.44 -0.2580  0.0870  0.3450  1160.8435  0.209348 -351.176260 -351.168518 -351.167574 -351.208452  32.022 -2228.591938 -2244.176124 -2257.217016 -2073.051910
110541  gdb_110542                CCC1C2C3CC1CN23       3.31424    1.302220    1.251730   1.7792   83.76 -0.2323  0.0862  0.3185  1143.0543  0.197824 -367.215748 -367.208144 -367.207200 -367.247815  31.069 -2104.766842 -2119.548444 -2131.996340 -1955.525749
110542  gdb_110543                CCC1C2C3CC1OC23       3.36737    1.293920    1.253890   1.4919   79.99 -0.2275  0.0900  0.3175  1127.1820  0.185265 -387.093328 -387.085822 -387.084878 -387.125351  30.584 -2040.218129 -2054.172674 -2066.027574 -1897.686990
110543  gdb_110544                CCC1C2C3OC1OC23       3.55390    1.350810    1.300710   1.8353   72.32 -0.2384  0.0848  0.3232  1065.0245  0.161159 -423.016163 -423.008915 -423.007970 -423.048041  29.019 -1855.463164 -1867.801874 -1878.470154 -1725.955974
110544  gdb_110545              CCC1C2CC3C(C2)N13       3.27094    1.343240    1.292920   1.5491   84.17 -0.2338  0.0928  0.3267  1124.1928  0.197779 -367.219128 -367.211559 -367.210615 -367.251048  31.093 -2106.887823 -2121.691388 -2134.139284 -1957.554486
110545  gdb_110546                COC1C2C3CC1CC23       3.37358    1.375240    1.329340   0.9746   80.99 -0.2444  0.0891  0.3335  1080.5686  0.185439 -387.093362 -387.085846 -387.084902 -387.125342  30.375 -2040.239464 -2054.187735 -2066.042635 -1897.681342
110546  gdb_110547                COC1C2C3CC1CN23       3.48787    1.380860    1.342570   2.1057   77.15 -0.2351  0.0835  0.3186  1055.3798  0.173854 -403.131631 -403.124256 -403.123312 -403.163516  29.426 -1915.649435 -1928.797004 -1940.058908 -1779.409074
110547  gdb_110548                COC1C2C3CC1OC23       3.49588    1.393900    1.352210   0.7780   73.35 -0.2263  0.0847  0.3110  1035.5104  0.161336 -423.008595 -423.001318 -423.000374 -423.040445  28.941 -1850.714176 -1863.034688 -1873.703596 -1721.189416
110548  gdb_110549                COC1C2C3OC1OC23       3.66160    1.428960    1.379720   1.3720   65.89 -0.2354  0.0826  0.3180   989.9451  0.137092 -458.926986 -458.919941 -458.918997 -458.958786  27.385 -1663.170561 -1673.858922 -1683.341838 -1546.729364
110549  gdb_110550                OCC1C2C3CC1CC23       3.27636    1.306770    1.258890   1.2761   80.49 -0.2567  0.0797  0.3364  1106.7962  0.186047 -387.096832 -387.089349 -387.088405 -387.128707  30.684 -2042.416921 -2056.385899 -2068.240799 -1899.792910
110550  gdb_110551                OCC1C2C3CC1CN23       3.36252    1.326700    1.272560   2.9180   76.72 -0.2323  0.0732  0.3055  1078.5060  0.174408 -403.136267 -403.128905 -403.127961 -403.168079  29.768 -1918.558567 -1931.714293 -1942.976197 -1782.272397
110551  gdb_110552                OCC1C2C3CC1OC23       3.41869    1.300100    1.256720   1.9312   72.63 -0.2348  0.0704  0.3052  1069.8109  0.161949 -423.013487 -423.006246 -423.005301 -423.045265  29.291 -1853.783950 -1866.127052 -1876.795333 -1724.214009
110552  gdb_110553                OCC1C2C3OC1OC23       3.61135    1.385740    1.331070   2.7296   65.31 -0.2410  0.0717  0.3127   997.6015  0.137708 -458.937401 -458.930391 -458.929447 -458.969032  27.729 -1669.706068 -1680.416391 -1689.899307 -1553.158821
110553  gdb_110554              OCC1C2CC3C(C2)N13       3.30237    1.383660    1.323010   2.9809   76.73 -0.2479  0.0891  0.3369  1053.0613  0.174863 -403.142175 -403.135063 -403.134119 -403.173641  29.382 -1922.265890 -1935.578493 -1946.840397 -1785.762602
110554  gdb_110555              CC12CC3C1C(CO)C23       3.10847    1.242270    1.049820   1.4464   83.77 -0.2599  0.0768  0.3366  1221.6309  0.182027 -387.010662 -387.001989 -387.001045 -387.043986  33.589 -1988.344470 -2001.566712 -2013.421612 -1846.629720
110555  gdb_110556              CC12CN3C1C(CO)C23       3.08144    1.272330    1.065690   3.0246   79.88 -0.2272  0.0692  0.2963  1193.0810  0.170294 -403.042189 -403.033588 -403.032644 -403.075572  32.848 -1859.523775 -1871.902018 -1883.163922 -1724.223422
110556  gdb_110557              CC12OC3C1C(CO)C23       3.23644    1.239800    1.061510   2.5682   75.58 -0.2268  0.0704  0.2972  1175.4646  0.157607 -422.928415 -422.919930 -422.918986 -422.961611  32.435 -1800.400505 -1811.962985 -1822.631893 -1671.720372
110557  gdb_110558              CCC1C2C3CC2(C)C13       3.38688    1.125500    0.998680   0.1860   90.77 -0.2756  0.0924  0.3679  1331.7955  0.205505 -351.093488 -351.084656 -351.083712 -351.126772  34.796 -2176.651763 -2191.551965 -2204.592857 -2021.796975
110558  gdb_110559              CCC1C2C3CC2(C)N13       3.37739    1.188970    1.057650   1.5408   87.26 -0.2229  0.0908  0.3136  1267.7521  0.193749 -367.129301 -367.120560 -367.119615 -367.162492  34.158 -2050.520572 -2064.588696 -2077.035965 -1901.984799
110559  gdb_110560              CCC1C2C3CC2(O)C13       3.50779    1.126730    1.006870   1.2546   83.14 -0.2528  0.0782  0.3311  1280.5967  0.182111 -387.020335 -387.011826 -387.010882 -387.053327  33.547 -1994.414365 -2007.739518 -2019.594418 -1852.491282
110560  gdb_110561              CCC1C2C3OC2(C)C13       3.67961    1.097140    0.996350   1.8826   82.58 -0.2250  0.0817  0.3067  1299.3137  0.181062 -387.009911 -387.001224 -387.000280 -387.043174  33.687 -1987.873211 -2001.086668 -2012.941568 -1846.120183
110561  gdb_110562              CCC1C2N3CC2(C)C13       3.45712    1.136660    1.007890   1.7989   87.15 -0.2243  0.0901  0.3143  1308.4988  0.193762 -367.125761 -367.116996 -367.116052 -367.159043  34.093 -2048.299190 -2062.352254 -2074.800150 -1899.820521
110562  gdb_110563              CCC1C2N3CC2(O)C13       3.58110    1.136380    1.014770   1.5938   79.85 -0.2407  0.0719  0.3126  1257.8143  0.170405 -403.054914 -403.046483 -403.045539 -403.087890  32.779 -1867.508827 -1879.993746 -1891.255650 -1731.953078
110563  gdb_110564              CCN1C2C3CC2(C)C13       3.10250    1.290750    1.079050   1.1794   87.81 -0.2033  0.0904  0.2937  1233.9298  0.193234 -367.119960 -367.111124 -367.110180 -367.153459  34.359 -2044.659010 -2058.667521 -2071.115417 -1896.316510
110564  gdb_110565              CCN1C2C3NC2(C)C13       3.16871    1.290040    1.087490   1.5544   83.78 -0.2092  0.0785  0.2877  1208.1607  0.181852 -383.155740 -383.147069 -383.146125 -383.189007  33.619 -1918.507111 -1931.729981 -1943.584881 -1776.396403
110565  gdb_110566              CCN1C2C3OC2(C)C13       3.24277    1.281260    1.087370   1.6461   79.60 -0.2176  0.0739  0.2915  1191.3809  0.168727 -403.035585 -403.026963 -403.026019 -403.068809  33.184 -1855.379706 -1867.744770 -1879.006675 -1719.979579
110566  gdb_110567              COC1C2C3CC2(C)C13       3.55059    1.186780    1.044310   1.1729   84.00 -0.2425  0.0944  0.3369  1246.1114  0.181668 -387.010517 -387.001911 -387.000967 -387.043697  33.107 -1988.253481 -2001.517767 -2013.372667 -1846.448370
110567  gdb_110568              COC1C2C3CC2(O)C13       3.67926    1.189230    1.052520   1.9907   76.45 -0.2404  0.0773  0.3177  1195.3892  0.158286 -422.937328 -422.929069 -422.928124 -422.970182  31.837 -1805.993492 -1817.697790 -1828.366071 -1677.098751
110568  gdb_110569              COC1C2C3OC2(C)C13       3.88238    1.155590    1.042210   2.2738   75.89 -0.2269  0.0856  0.3125  1213.4258  0.157227 -422.926096 -422.917656 -422.916712 -422.959192  31.992 -1798.945311 -1810.536030 -1821.204938 -1670.202427
110569  gdb_110570              COC1C2N3CC2(C)C13       3.58386    1.197520    1.050250   2.6864   80.42 -0.2255  0.0820  0.3076  1226.9106  0.169730 -403.038188 -403.029623 -403.028679 -403.071447  32.456 -1857.013112 -1869.413944 -1880.675848 -1721.634947
110570  gdb_110571              COC1C2N3CC2(O)C13       3.71682    1.198360    1.056980   2.6975   73.22 -0.2397  0.0683  0.3080  1177.0908  0.146398 -438.967460 -438.959252 -438.958308 -439.000374  31.120 -1676.297422 -1687.144543 -1697.220455 -1553.817706
110571  gdb_110572              OCC1C2C3CC2(O)C13       3.58249    1.134340    1.013540   1.3691   76.07 -0.2535  0.0746  0.3280  1217.9115  0.158731 -422.940196 -422.931917 -422.930973 -422.973020  32.239 -1807.793188 -1819.484936 -1830.153844 -1678.879622
110572  gdb_110573              OCC1C2N3CC2(O)C13       3.65611    1.145120    1.021490   0.5089   72.68 -0.2414  0.0711  0.3125  1194.9714  0.146997 -438.974787 -438.966567 -438.965623 -439.007626  31.501 -1680.895181 -1691.734771 -1701.810683 -1558.368401
110573  gdb_110574              CC12C(CO)C3C1CC23       3.15025    1.333160    1.109980   1.2488   83.30 -0.2612  0.0748  0.3359  1167.0786  0.182225 -387.013992 -387.005419 -387.004475 -387.046959  33.453 -1990.434075 -2003.719068 -2015.573968 -1848.495304
110574  gdb_110575              CC12C(CO)C3C1CN23       3.20482    1.361110    1.131390   2.7399   79.64 -0.2253  0.0690  0.2943  1134.8335  0.170496 -403.047112 -403.038645 -403.037700 -403.080007  32.716 -1862.613002 -1875.075331 -1886.336607 -1727.006424
110575  gdb_110576              CC12C(CO)C3C1OC23       3.19699    1.338930    1.106990   2.5395   75.22 -0.2283  0.0680  0.2963  1127.9299  0.157820 -422.927054 -422.918648 -422.917704 -422.959977  32.262 -1799.546465 -1811.158519 -1821.827427 -1670.695022
110576  gdb_110577              CC12C(CO)N3C1CC23       2.97674    1.355380    1.092000   2.9453   79.25 -0.2369  0.0746  0.3114  1165.6513  0.170856 -403.049399 -403.041071 -403.040127 -403.082204  32.473 -1864.048115 -1876.597667 -1887.859571 -1728.385062
110577  gdb_110578                CCC1C2C3CC2C13C       2.99918    1.259300    1.044400   0.2568   90.45 -0.2743  0.0930  0.3673  1277.9284  0.205487 -351.093523 -351.084671 -351.083727 -351.126819  34.806 -2176.673726 -2191.561377 -2204.602269 -2021.826468
110578  gdb_110579                CCC1C2C3CC2C13O       3.12357    1.255780    1.052830   1.4122   82.86 -0.2518  0.0730  0.3248  1232.2215  0.182146 -387.020324 -387.011778 -387.010834 -387.053361  33.544 -1994.407462 -2007.709398 -2019.564298 -1852.512617
110579  gdb_110580                CCC1C2C3CN2C13C       3.09781    1.270890    1.059480   1.7308   86.76 -0.2248  0.0820  0.3068  1248.7967  0.193755 -367.127002 -367.118232 -367.117288 -367.160271  34.092 -2049.077929 -2063.127855 -2075.575751 -1900.591102
110580  gdb_110581                CCC1C2C3OC2C13C       3.05258    1.261510    1.040730   2.0101   82.30 -0.2273  0.0796  0.3070  1240.0614  0.181165 -387.006610 -386.997931 -386.996987 -387.039842  33.599 -1985.801804 -1999.020281 -2010.875181 -1844.029323
110581  gdb_110582                CCC1C2C3OC2C13O       3.13806    1.265850    1.050700   2.9038   74.90 -0.2268  0.0693  0.2961  1193.8260  0.157580 -422.930391 -422.921975 -422.921031 -422.963441  32.409 -1801.640462 -1813.246241 -1823.915149 -1672.868713
110582  gdb_110583                CCC1N2C3CC2C13C       2.95678    1.321040    1.073370   1.8294   86.78 -0.2236  0.0917  0.3153  1236.9342  0.193756 -367.127773 -367.118997 -367.118053 -367.161015  34.153 -2049.561738 -2063.607900 -2076.055796 -1901.057968
110583  gdb_110584                CCC1N2C3CC2C13O       3.07633    1.316320    1.081540   1.7399   79.49 -0.2402  0.0698  0.3101  1190.8398  0.170405 -403.057078 -403.048623 -403.047679 -403.090046  32.839 -1868.866757 -1881.336615 -1892.598519 -1733.305987
110584  gdb_110585                CCN1C2C3CC2C13C       3.05186    1.339720    1.101420   1.0145   87.26 -0.2069  0.0928  0.2997  1214.1645  0.193488 -367.125003 -367.116299 -367.115355 -367.158066  34.197 -2047.823538 -2061.914880 -2074.362776 -1899.207444
110585  gdb_110586                CCN1C2C3NC2C13C       3.09639    1.340000    1.099910   1.0893   83.40 -0.2113  0.0756  0.2870  1193.1402  0.182013 -383.158353 -383.149763 -383.148819 -383.191358  33.494 -1920.146792 -1933.420490 -1945.275390 -1777.871676
110586  gdb_110587                CCN1C2C3OC2C13C       3.09181    1.344590    1.096910   1.5334   79.21 -0.2199  0.0693  0.2892  1176.8332  0.168930 -403.035409 -403.026867 -403.025923 -403.068419  33.029 -1855.269264 -1867.684530 -1878.946434 -1719.734850
110587  gdb_110588                COC1C2C3CC2C13C       3.08113    1.348670    1.109570   0.8229   83.91 -0.2438  0.0968  0.3406  1188.7570  0.181717 -387.011464 -387.002838 -387.001894 -387.044668  33.078 -1988.847732 -2002.099467 -2013.954367 -1847.057681
110588  gdb_110589                COC1C2C3CC2C13O       3.21140    1.347580    1.120930   1.5861   76.25 -0.2507  0.0828  0.3335  1142.3595  0.158395 -422.938291 -422.930005 -422.929061 -422.971197  31.782 -1806.597783 -1818.285139 -1828.954047 -1677.735673
110589  gdb_110590                COC1C2C3CN2C13C       3.18463    1.356980    1.122710   1.2234   80.26 -0.2294  0.0765  0.3059  1162.6079  0.169872 -403.042508 -403.033945 -403.033000 -403.075702  32.428 -1859.723950 -1872.126038 -1883.387315 -1724.304998
110590  gdb_110591                COC1C2C3NC2C13O       3.26613    1.349840    1.120210   2.3557   72.45 -0.2281  0.0813  0.3094  1121.6776  0.146968 -438.971258 -438.963156 -438.962212 -439.003992  31.007 -1678.680701 -1689.594338 -1699.670250 -1556.088033
110591  gdb_110592                COC1C2C3OC2C13C       3.13543    1.351630    1.105930   2.2005   75.82 -0.2289  0.0837  0.3126  1151.2543  0.157356 -422.923514 -422.915068 -422.914124 -422.956622  31.893 -1797.325083 -1808.912037 -1819.580945 -1668.589729
110592  gdb_110593                COC1C2C3OC2C13O       3.23328    1.357750    1.117330   3.2375   68.25 -0.2284  0.0747  0.3030  1104.7149  0.133850 -458.847376 -458.839241 -458.838297 -458.880230  30.648 -1613.214570 -1623.218946 -1632.701862 -1497.434767
110593  gdb_110594                OCC1C2C3CC2C13O       3.28358    1.392250    1.171860   2.0785   75.44 -0.2457  0.0606  0.3062  1090.0956  0.159535 -422.943899 -422.935985 -422.935041 -422.976100  31.620 -1810.116854 -1822.037642 -1832.706550 -1680.812349
110594  gdb_110595                OCC1C2C3NC2C13O       3.19691    1.284360    1.067840   1.1461   71.83 -0.2305  0.0737  0.3042  1142.2659  0.147470 -438.975942 -438.967856 -438.966911 -439.008628  31.378 -1681.619954 -1692.543630 -1702.618915 -1558.997165
110595  gdb_110596                OCC1C2C3OC2C13O       3.36029    1.389130    1.164000   3.8515   67.48 -0.2303  0.0519  0.2822  1054.4119  0.135066 -458.854143 -458.846415 -458.845471 -458.886259  30.404 -1617.460923 -1627.720695 -1637.203611 -1501.218019
110596  gdb_110597                OCC1N2C3CC2C13O       3.26911    1.418840    1.179160   1.3869   71.94 -0.2445  0.0496  0.2941  1068.3864  0.147605 -438.978252 -438.970317 -438.969372 -439.010640  31.064 -1683.069499 -1694.087930 -1704.163214 -1560.259713
110597  gdb_110598              CC12CC1C1C(CO)C21       3.58042    1.012870    0.990340   1.1722   82.73 -0.2036  0.0768  0.2804  1319.4297  0.181666 -387.004724 -386.995797 -386.994852 -387.038303  34.817 -1984.618322 -1997.681177 -2009.535449 -1843.063586
110598  gdb_110599              CC12CC1C1C(CO)N21       3.31147    1.073090    1.063610   1.4059   79.09 -0.2162  0.0642  0.2804  1254.6257  0.170034 -403.045520 -403.036763 -403.035819 -403.079009  33.992 -1861.614008 -1873.894359 -1885.156263 -1726.380170
110599  gdb_110600              CC12CC1N1C(CO)C21       3.89963    1.026100    0.983200   1.5201   79.03 -0.2171  0.0630  0.2802  1293.2110  0.170120 -403.043499 -403.034736 -403.033792 -403.076962  33.904 -1860.345812 -1872.622398 -1883.884302 -1725.095660
110600  gdb_110601              CC12CN1C1C(CO)C21       3.64275    1.027320    1.013770   1.8335   79.28 -0.2164  0.0685  0.2849  1283.9834  0.169993 -403.045801 -403.037022 -403.036078 -403.079198  33.944 -1861.790338 -1874.056884 -1885.318788 -1726.498770
110601  gdb_110602              CC12NC1C1C(CO)C21       3.61348    1.048090    1.016660   3.1493   79.09 -0.2063  0.0723  0.2786  1275.5780  0.170205 -403.050936 -403.042167 -403.041223 -403.084488  34.035 -1865.012596 -1877.285417 -1888.547321 -1729.818292
110602  gdb_110603              CC12OC1C1C(CO)C21       3.60562    1.079860    1.039930   2.8809   74.99 -0.2272  0.0582  0.2853  1238.8430  0.157387 -422.939353 -422.930614 -422.929669 -422.973232  33.377 -1807.264198 -1818.667292 -1829.335572 -1679.012654
110603  gdb_110604              CCC1C2C1C1(C)CN21       4.38258    0.962590    0.892200   1.6303   86.63 -0.2132  0.0765  0.2897  1423.3607  0.193242 -367.135344 -367.126252 -367.125308 -367.168880  35.342 -2054.312609 -2068.160477 -2080.608373 -1905.993327
110604  gdb_110605              CCC1C2C3CC3(C)C12       2.95433    1.211080    1.074860   0.1742   89.87 -0.2518  0.0954  0.3472  1277.8543  0.205888 -351.120274 -351.111228 -351.110284 -351.153817  35.496 -2193.460220 -2208.226134 -2221.267026 -2038.767956
110605  gdb_110606              CCC1C2C3CC3(C)N12       3.03949    1.258940    1.101360   1.6454   86.29 -0.2210  0.0867  0.3077  1233.8371  0.194139 -367.156943 -367.148050 -367.147106 -367.190199  34.748 -2067.866176 -2081.838919 -2094.286815 -1919.371191
110606  gdb_110607              CCC1C2C3CC3(O)C12       3.00056    1.241890    1.113810   1.2895   82.52 -0.2456  0.0773  0.3228  1212.9974  0.182141 -387.043796 -387.034959 -387.034015 -387.077246  34.396 -2009.136353 -2022.255684 -2034.110584 -1867.500669
110607  gdb_110608              CCC1C2C3NC3(C)C12       2.98467    1.213430    1.080910   1.6165   85.66 -0.2472  0.0920  0.3392  1253.3196  0.194495 -367.162969 -367.154019 -367.153075 -367.196527  34.704 -2071.647545 -2085.584520 -2098.032416 -1923.342068
110608  gdb_110609              CCC1C2C3OC3(C)C12       3.03118    1.207370    1.080910   2.0189   81.71 -0.2401  0.0829  0.3230  1238.2656  0.181435 -387.042788 -387.033900 -387.032956 -387.076307  34.212 -2008.503824 -2021.591152 -2033.446052 -1866.911439
110609  gdb_110610                CCC1C2N1C1CC21C       4.35596    0.970980    0.900940   1.4309   86.96 -0.2141  0.0743  0.2884  1418.2803  0.193248 -367.136641 -367.127529 -367.126584 -367.170243  35.328 -2055.126488 -2068.961806 -2081.409075 -1906.848621
110610  gdb_110611                CCC1C2N1C1CC21O       4.47606    0.970590    0.903320   2.4612   79.41 -0.2182  0.0695  0.2877  1362.9504  0.169598 -403.057336 -403.048564 -403.047620 -403.090538  34.163 -1869.028654 -1881.299592 -1892.561496 -1733.614722
110611  gdb_110612              CCN1C2C3CC3(C)C12       3.05262    1.261420    1.112000   1.2775   86.42 -0.2311  0.0848  0.3160  1227.3581  0.193944 -367.154781 -367.145900 -367.144956 -367.188127  34.644 -2066.509501 -2080.489774 -2092.937670 -1918.070992
110612  gdb_110613              CCN1C2C3CC3(O)C12       3.11036    1.288480    1.149500   1.7349   79.08 -0.2302  0.0682  0.2984  1165.3359  0.170181 -403.077452 -403.068788 -403.067843 -403.110702  33.548 -1881.651625 -1893.990334 -1905.251611 -1746.267813
110613  gdb_110614              CCN1C2C3NC3(C)C12       3.09359    1.258470    1.114660   0.5717   82.17 -0.2245  0.0741  0.2985  1205.9212  0.182560 -383.195453 -383.186667 -383.185723 -383.228856  33.860 -1943.427376 -1956.578082 -1968.432982 -1801.402009
110614  gdb_110615              CCN1C2C3OC3(C)C12       3.14380    1.252040    1.115330   1.7977   78.28 -0.2247  0.0655  0.2902  1190.8164  0.169273 -403.074101 -403.065311 -403.064367 -403.107656  33.468 -1879.548842 -1891.808486 -1903.070390 -1744.356421
110615  gdb_110616              COC1C2C1C1(C)CN21       4.53669    1.010000    0.935350   1.1606   79.73 -0.2180  0.0734  0.2914  1331.0841  0.169186 -403.044948 -403.036111 -403.035167 -403.078222  33.774 -1861.255072 -1873.485223 -1884.747127 -1725.886321
110616  gdb_110617              COC1C2C3CC3(C)C12       2.93966    1.357930    1.189530   0.9074   83.00 -0.2409  0.0943  0.3352  1158.7022  0.182037 -387.036352 -387.027587 -387.026642 -387.069595  33.735 -2004.465176 -2017.629688 -2029.483960 -1862.699598
110617  gdb_110618              COC1C2C3CC3(O)C12       3.00165    1.405750    1.239040   2.3853   75.30 -0.2322  0.0870  0.3192  1090.0436  0.158869 -422.962726 -422.954452 -422.953507 -422.995540  32.135 -1821.930966 -1833.625851 -1844.294132 -1693.011124
110618  gdb_110619              COC1C2C3NC3(C)C12       2.97529    1.358030    1.191190   2.1866   78.91 -0.2425  0.0868  0.3293  1137.3941  0.170672 -403.078391 -403.069747 -403.068803 -403.111616  32.915 -1882.240856 -1894.592116 -1905.854020 -1746.841356
110619  gdb_110620              COC1C2C3OC3(C)C12       3.02853    1.346840    1.184480   2.2632   74.99 -0.2385  0.0787  0.3172  1125.6954  0.157524 -422.958526 -422.949906 -422.948962 -422.991808  32.468 -1819.295428 -1830.773195 -1841.442103 -1690.669261
110620  gdb_110621              OCC1C2C3CC3(O)C12       2.79129    1.569650    1.211350   3.1168   74.72 -0.2374  0.0590  0.2964  1059.2823  0.159379 -422.966161 -422.957820 -422.956876 -422.998917  32.610 -1824.086459 -1835.739301 -1846.408209 -1695.130222
110621  gdb_110622                OCC1C2N1C1CC21O       4.58387    0.981270    0.914360   2.7641   71.86 -0.2281  0.0607  0.2888  1288.5809  0.146713 -438.979271 -438.970939 -438.969995 -439.012111  32.437 -1683.708931 -1694.478240 -1704.554152 -1561.182779
110622  gdb_110623              CC12C(CO)C1C1CC21       2.37429    1.369460    1.053600   1.1363   82.60 -0.2033  0.0766  0.2799  1230.2260  0.181689 -387.004578 -386.995636 -386.994692 -387.038004  34.875 -1984.526705 -1997.580148 -2009.435048 -1842.875961
110623  gdb_110624              CC12C(CO)C1C1CN21       2.50680    1.349380    1.065490   1.6317   79.40 -0.2163  0.0688  0.2851  1203.9429  0.170020 -403.045356 -403.036539 -403.035595 -403.078689  33.979 -1861.511096 -1873.753797 -1885.015701 -1726.179368
110624  gdb_110625              CC12C(CO)C1C1NC21       2.40058    1.396330    1.073150   2.9981   78.91 -0.2071  0.0722  0.2793  1197.5807  0.170149 -403.048290 -403.039494 -403.038550 -403.081713  34.106 -1863.352207 -1875.608086 -1886.869990 -1728.076955
110625  gdb_110626              CC12C(CO)C1C1OC21       2.42252    1.419720    1.089360   2.8345   74.74 -0.2251  0.0562  0.2814  1169.3668  0.157379 -422.934227 -422.925482 -422.924538 -422.967802  33.371 -1804.047587 -1815.446915 -1826.115823 -1675.605280
110626  gdb_110627              CC12C(CO)C1N1CC21       2.41752    1.389870    1.063820   1.8529   79.23 -0.2168  0.0655  0.2824  1200.8053  0.169954 -403.043470 -403.034628 -403.033684 -403.076869  33.957 -1860.327614 -1872.554627 -1883.816531 -1725.037301
110627  gdb_110628                CC12C3CC3N1C2CO       2.57103    1.562860    1.195870   1.5372   78.34 -0.2177  0.0602  0.2779  1106.7321  0.169872 -403.044544 -403.035587 -403.034642 -403.077834  34.264 -1861.001559 -1873.156408 -1884.417685 -1725.642847
110628  gdb_110629                CCC1C2C3CC3C12C       2.34414    1.357940    1.047890   0.2514   89.83 -0.1993  0.0830  0.2824  1290.9948  0.205223 -351.083796 -351.074596 -351.073651 -351.117632  36.135 -2170.569946 -2185.239224 -2198.279489 -2016.061543
110629  gdb_110630                CCC1C2C3CC3C12O       2.40630    1.353020    1.048660   1.1864   82.30 -0.2047  0.0788  0.2835  1248.0216  0.181443 -387.006195 -386.997249 -386.996304 -387.039952  35.059 -1985.541387 -1998.592320 -2010.446592 -1844.098349
110630  gdb_110631                CCC1C2C3CN3C12C       2.48004    1.335510    1.057040   1.4884   86.64 -0.2132  0.0710  0.2842  1266.7420  0.193688 -367.124754 -367.115713 -367.114769 -367.158360  35.189 -2047.667289 -2061.547160 -2073.995056 -1899.391932
110631  gdb_110632                CCC1C2C3NC3C12C       2.36294    1.399360    1.073090   1.7531   86.43 -0.2007  0.0765  0.2772  1253.3905  0.193354 -367.125476 -367.116347 -367.115403 -367.159579  35.440 -2048.120350 -2061.945001 -2074.392897 -1900.156865
110632  gdb_110633                CCC1C2C3NC3C12O       2.42570    1.394690    1.074510   1.1588   78.84 -0.2066  0.0711  0.2777  1209.6363  0.169637 -403.047495 -403.038653 -403.037709 -403.081472  34.323 -1862.853338 -1875.080351 -1886.342255 -1727.925725
110633  gdb_110634                CCC1C2C3OC3C12C       2.37675    1.426060    1.090310   1.8226   82.21 -0.2223  0.0610  0.2834  1223.7805  0.180742 -387.011976 -387.002966 -387.002022 -387.045915  34.638 -1989.169017 -2002.179789 -2014.034689 -1847.840185
110634  gdb_110635                CCC1C2C3OC3C12O       2.43908    1.422320    1.092490   0.8656   74.65 -0.2284  0.0568  0.2852  1179.3902  0.156956 -422.933322 -422.924553 -422.923609 -422.967950  33.530 -1803.479691 -1814.863960 -1825.532868 -1675.698151
110635  gdb_110636                CCC1C2N3CC3C12C       2.38765    1.379160    1.060330   1.7280   86.38 -0.2140  0.0697  0.2837  1258.9518  0.193637 -367.122912 -367.113855 -367.112911 -367.156563  35.158 -2046.511417 -2060.381248 -2072.829144 -1898.264298
110636  gdb_110637                CCC1C2N3CC3C12O       2.45285    1.374270    1.062570   2.8203   78.98 -0.2179  0.0649  0.2828  1216.1022  0.169895 -403.044288 -403.035506 -403.034562 -403.077660  34.072 -1860.840916 -1873.105580 -1884.367484 -1725.533661
110637  gdb_110638                CCC1N2C3CC3C12C       2.42684    1.391600    1.064530   1.5155   86.28 -0.2092  0.0710  0.2802  1256.2819  0.193503 -367.124416 -367.115370 -367.114426 -367.157919  35.374 -2047.455190 -2061.331924 -2073.779821 -1899.115200
110638  gdb_110639                CCN1C2C3CC3C12C       2.39465    1.431720    1.097040   0.7697   87.31 -0.2064  0.0735  0.2799  1234.8671  0.192777 -367.122983 -367.113860 -367.112916 -367.156577  35.664 -2046.555970 -2060.384386 -2072.832282 -1898.273083
110639  gdb_110640                CCN1C2C3NC3C12C       2.40040    1.481780    1.124290   2.1761   83.83 -0.1991  0.0677  0.2667  1197.5818  0.180982 -383.163921 -383.154922 -383.153978 -383.197459  34.939 -1923.640762 -1936.657809 -1948.512709 -1781.700109
110640  gdb_110641                CCN1C2C3OC3C12C       2.40513    1.513070    1.141720   1.6336   79.66 -0.2142  0.0519  0.2662  1169.0160  0.168358 -403.049564 -403.040668 -403.039724 -403.083106  34.101 -1864.151654 -1876.344781 -1887.606685 -1728.951075
110641  gdb_110642                COC1C2C3CC3C12C       2.39294    1.546460    1.163950   1.1271   83.11 -0.2009  0.0794  0.2803  1164.8930  0.181202 -387.004923 -386.995973 -386.995029 -387.038309  34.460 -1984.743196 -1997.791618 -2009.646518 -1843.067352
110642  gdb_110643                COC1C2C3CC3C12O       2.43306    1.550180    1.169060   0.7468   75.47 -0.2073  0.0771  0.2844  1117.9997  0.157426 -422.927100 -422.918408 -422.917464 -422.960257  33.385 -1799.575330 -1811.007917 -1821.676825 -1670.870724
110643  gdb_110644                COC1C2C3CN3C12C       2.52013    1.525820    1.182400   2.2855   79.87 -0.2144  0.0672  0.2816  1137.4189  0.169556 -403.045360 -403.036541 -403.035597 -403.078696  33.549 -1861.513606 -1873.755052 -1885.016956 -1726.183760
110644  gdb_110645                COC1C2C3NC3C12C       2.45742    1.604980    1.208130   2.2423   79.71 -0.1963  0.0708  0.2672  1117.7579  0.169179 -403.038532 -403.029592 -403.028648 -403.072160  33.834 -1857.228975 -1869.394492 -1880.656396 -1722.082361
110645  gdb_110646                COC1C2C3NC3C12O       2.48365    1.615720    1.214030   1.0722   71.98 -0.2023  0.0662  0.2685  1070.1584  0.145383 -438.960551 -438.951836 -438.950891 -438.994135  32.768 -1671.961962 -1682.490936 -1692.566221 -1549.902677
110646  gdb_110647                COC1C2C3OC3C12C       2.50080    1.606750    1.216900   2.4321   75.68 -0.2174  0.0572  0.2745  1098.4336  0.156449 -422.924816 -422.915961 -422.915016 -422.958520  33.065 -1798.142100 -1809.472402 -1820.140683 -1669.780741
110647  gdb_110648                COC1C2C3OC3C12O       2.52842    1.613670    1.220580   1.1995   68.03 -0.2246  0.0533  0.2778  1052.5008  0.132741 -458.846051 -458.837478 -458.836533 -458.879534  31.955 -1612.383120 -1622.112648 -1631.594936 -1496.998021
110648  gdb_110649                COC1C2N3CC3C12C       2.43482    1.553930    1.163240   1.5415   79.71 -0.2185  0.0643  0.2828  1145.5200  0.169554 -403.042808 -403.033974 -403.033030 -403.076176  33.516 -1859.912203 -1872.144236 -1883.406140 -1724.602437
110649  gdb_110650                COC1C2N3CC3C12O       2.47796    1.558190    1.169430   2.2849   72.15 -0.2226  0.0609  0.2835  1098.1041  0.145753 -438.964182 -438.955606 -438.954661 -438.997314  32.441 -1674.240448 -1684.856645 -1694.931929 -1551.897528
110650  gdb_110651                OCC1C2C3CC3C12O       2.43271    1.369170    1.058520   2.1709   75.04 -0.2087  0.0725  0.2811  1184.2832  0.157823 -422.926755 -422.918049 -422.917104 -422.960065  33.830 -1799.358840 -1810.782641 -1821.450922 -1670.750243
110651  gdb_110652                OCC1C2C3NC3C12O       2.45272    1.399630    1.079790   1.9712   71.32 -0.2128  0.0672  0.2799  1149.7814  0.146434 -438.970164 -438.961670 -438.960725 -439.003320  32.974 -1677.994207 -1688.661860 -1698.737144 -1555.666347
110652  gdb_110653                OCC1C2C3OC3C12O       2.47572    1.422490    1.095410   1.4538   67.19 -0.2302  0.0521  0.2823  1121.8176  0.133740 -458.855293 -458.846880 -458.845936 -458.888588  32.186 -1618.182559 -1628.012487 -1637.495403 -1502.679487
110653  gdb_110654                OCC1C2N3CC3C12O       2.48304    1.391520    1.072590   3.2153   71.78 -0.2209  0.0594  0.2803  1153.1813  0.146227 -438.964797 -438.956207 -438.955263 -438.998056  32.847 -1674.626366 -1685.233778 -1695.309690 -1552.363140
110654  gdb_110655               CCC1C2C3CC=C1C23       3.39476    1.335820    1.161700   0.9052   88.89 -0.2059 -0.0261  0.1798  1156.3268  0.182944 -349.859262 -349.851348 -349.850404 -349.891544  31.964 -2030.015460 -2043.714609 -2055.569509 -1887.902870
110655  gdb_110656               CCC1N2C3CC=C1C23       3.33238    1.345660    1.233520   0.7779   85.51 -0.2067 -0.0324  0.1743  1117.2629  0.171200 -365.895534 -365.887632 -365.886688 -365.927884  31.355 -1904.172295 -1916.989794 -1928.251698 -1768.479749
110656  gdb_110657               COC1C2C3CC=C1C23       3.57439    1.390840    1.215240   0.5159   82.85 -0.2089 -0.0296  0.1793  1087.0010  0.159132 -385.778794 -385.771062 -385.770118 -385.811142  30.257 -1843.187833 -1855.223456 -1865.892364 -1714.231596
110657  gdb_110658               COC1C2C3CN=C1N23       3.68975    1.462600    1.251630   1.3774   74.11 -0.2374 -0.0461  0.1913  1028.2268  0.136132 -417.889264 -417.881829 -417.880885 -417.921462  28.276 -1615.300410 -1625.744042 -1635.226958 -1499.004794
110658  gdb_110659               COC1C2C3N2CC=C13       3.70841    1.401590    1.240490   1.5701   78.76 -0.2117 -0.0447  0.1671  1054.9085  0.147137 -401.808912 -401.801260 -401.800315 -401.841200  29.604 -1713.482978 -1724.679621 -1734.754906 -1590.866464
110659  gdb_110660               OCC1C2C3CC=C1C23       3.43524    1.353650    1.174030   1.9263   81.20 -0.2159 -0.0367  0.1793  1093.4555  0.159657 -385.779605 -385.771912 -385.770968 -385.811806  30.657 -1843.696743 -1855.756839 -1866.425747 -1714.648262
110660  gdb_110661               OCC1C2C3CN=C1N23       3.45168    1.539080    1.275370   3.0295   72.34 -0.2501 -0.0532  0.1969   993.8899  0.137505 -417.896720 -417.889654 -417.888710 -417.928327  27.914 -1619.979117 -1630.654300 -1640.137216 -1503.312644
110661  gdb_110662               OCC1C2C3N2CC=C13       3.47916    1.312590    1.205520   1.6547   77.71 -0.2131 -0.0457  0.1674  1076.8122  0.147683 -401.808952 -401.801358 -401.800414 -401.841038  29.998 -1713.508078 -1724.741117 -1734.817029 -1590.764808
110662  gdb_110663               OCC1N2C3CC=C1C23       2.84768    1.781900    1.532710   0.7412   77.52 -0.2079 -0.0338  0.1741   929.4426  0.148131 -401.816543 -401.809091 -401.808147 -401.848211  29.795 -1718.271499 -1729.593644 -1739.669556 -1595.265930
110663  gdb_110664                CCC1C2C3CCC1C23       2.82678    1.351070    1.252710   0.1988   87.87 -0.2466  0.0861  0.3327  1168.7786  0.208476 -351.143868 -351.135770 -351.134826 -351.176474  32.769 -2208.265667 -2223.626460 -2236.667352 -2052.985427
110664  gdb_110665                CCC1C2C3COC1C23       2.94896    1.387510    1.276500   1.5323   80.81 -0.2339  0.0853  0.3191  1116.5980  0.184397 -387.065130 -387.057270 -387.056325 -387.097715  31.196 -2022.523630 -2036.256037 -2048.110310 -1880.345151
110665  gdb_110666                CCC1C2C3OCC1C23       2.99496    1.441150    1.290190   1.4967   80.48 -0.2237  0.0836  0.3073  1094.1443  0.184465 -387.062621 -387.054892 -387.053948 -387.094714  31.133 -2020.949210 -2034.763821 -2046.618721 -1878.461997
110666  gdb_110667                CCC1C2OCC3C2N13       3.03831    1.464350    1.303270   0.4951   77.18 -0.2279  0.0822  0.3101  1072.2725  0.172609 -403.101717 -403.093931 -403.092987 -403.134444  30.419 -1896.878131 -1909.767793 -1921.029697 -1761.166132
110667  gdb_110668                CCN1C2C3OCC1C23       3.08594    1.459490    1.347290   0.8622   77.91 -0.1942  0.0874  0.2816  1059.3383  0.172356 -403.094980 -403.087355 -403.086411 -403.127084  30.394 -1892.650603 -1905.641294 -1916.903198 -1756.547666
110668  gdb_110669                COC1C2C3C1CCN23       3.56989    1.324130    1.153120   2.1535   78.07 -0.2326  0.0885  0.3211  1130.2603  0.172619 -403.097997 -403.090281 -403.089337 -403.130239  30.234 -1894.543797 -1907.477385 -1918.739289 -1758.527457
110669  gdb_110670                COC1C2C3CCC1C23       2.93948    1.505110    1.339410   1.0510   81.30 -0.2388  0.0838  0.3226  1069.0277  0.184697 -387.065609 -387.057772 -387.056828 -387.097924  31.035 -2022.824207 -2036.571047 -2048.425947 -1880.476301
110670  gdb_110671                COC1C2C3CCC1N23       3.01471    1.506510    1.338900   1.6197   77.42 -0.2349  0.0732  0.3081  1050.8955  0.173082 -403.109673 -403.101889 -403.100945 -403.142076  30.195 -1901.870592 -1914.761510 -1926.023414 -1765.955281
110671  gdb_110672                COC1C2C3COC1C23       3.02959    1.608840    1.408740   1.3819   74.19 -0.2246  0.0850  0.3096   997.8777  0.160715 -422.985507 -422.977973 -422.977029 -423.017565  29.395 -1836.226248 -1848.385490 -1859.054398 -1706.832010
110672  gdb_110673                COC1C2C3OCC1C23       3.11942    1.509580    1.344320   2.4699   74.33 -0.2226  0.0806  0.3032  1029.6514  0.160371 -422.980953 -422.973350 -422.972406 -423.013188  29.520 -1833.368572 -1845.484516 -1856.153424 -1704.085403
110673  gdb_110674                OCC1C2C3C1CCN23       3.48863    1.289690    1.116660   1.7296   77.64 -0.2341  0.0739  0.3080  1140.0407  0.173157 -403.105286 -403.097547 -403.096603 -403.137564  30.567 -1899.117710 -1912.036866 -1923.298770 -1763.123960
110674  gdb_110675                OCC1C2C3CCC1C23       2.85883    1.358150    1.260570   1.8333   80.34 -0.2443  0.0704  0.3146  1111.4570  0.185253 -387.064257 -387.056431 -387.055487 -387.096629  31.452 -2021.975815 -2035.729557 -2047.584457 -1879.663676
110675  gdb_110676                OCC1C2C3CCC1N23       2.94647    1.356540    1.258880   1.6362   76.37 -0.2308  0.0569  0.2877  1093.3375  0.173752 -403.109439 -403.101690 -403.100746 -403.141864  30.543 -1901.723755 -1914.636636 -1925.898540 -1765.822249
110676  gdb_110677                OCC1C2C3COC1C23       3.10602    1.414360    1.261410   1.9111   73.78 -0.2358  0.0782  0.3140  1059.4677  0.160969 -422.985513 -422.977862 -422.976918 -423.017822  29.945 -1836.230013 -1848.315837 -1858.984745 -1706.993280
110677  gdb_110678                OCC1C2C3OCC1C23       3.02303    1.497740    1.333300   0.7937   73.33 -0.2239  0.0715  0.2954  1021.5458  0.161297 -422.984058 -422.976597 -422.975653 -423.015971  29.743 -1835.316988 -1847.522038 -1858.190946 -1705.831761
110678  gdb_110679                OCC1C2CCC3C2N13       2.87989    1.434700    1.339530   2.9256   76.81 -0.2322  0.0737  0.3060  1056.9118  0.173833 -403.103547 -403.095975 -403.095031 -403.135613  30.381 -1898.026472 -1911.050422 -1922.312326 -1761.899690
110679  gdb_110680                OCC1C2OCC3C2N13       2.70728    1.702080    1.626230   1.6942   69.32 -0.2357  0.0656  0.3013   925.4578  0.149732 -439.021031 -439.013669 -439.012725 -439.053004  28.815 -1709.913707 -1721.291700 -1731.367612 -1586.843504
110680  gdb_110681                CCC1C2C3CCC2C13       4.45444    1.038290    0.998000   0.0743   89.87 -0.2819  0.0974  0.3793  1329.9647  0.208235 -351.128623 -351.120577 -351.119633 -351.161267  32.416 -2198.699292 -2214.092715 -2227.133607 -2043.442898
110681  gdb_110682                CCC1C2C3COC2C13       4.71242    1.043000    1.010400   1.6187   82.13 -0.2334  0.0919  0.3253  1275.9191  0.184189 -387.048611 -387.040861 -387.039917 -387.080986  30.910 -2012.157809 -2025.959242 -2037.814142 -1869.847553
110682  gdb_110683                CCN1C2C3COC2C13       4.81955    1.095420    1.052560   0.4238   79.31 -0.2145  0.0856  0.3001  1221.9857  0.171959 -403.074024 -403.066363 -403.065418 -403.106302  30.406 -1879.500524 -1892.468625 -1903.729902 -1743.506774
110683  gdb_110684                COC1C2C3CCC2C13       4.67127    1.106680    1.052040   1.0038   83.03 -0.2454  0.0998  0.3453  1234.7822  0.184435 -387.047481 -387.039709 -387.038765 -387.079835  30.686 -2011.448724 -2025.236352 -2037.091252 -1869.125290
110684  gdb_110685                COC1C2C3CCN2C13       4.78091    1.129170    1.070320   1.1574   79.48 -0.2327  0.0886  0.3213  1202.8511  0.172530 -403.077340 -403.069667 -403.068722 -403.109635  30.020 -1881.581344 -1894.541915 -1905.803191 -1745.598261
110685  gdb_110686                COC1C2C3COC2C13       4.94774    1.112620    1.066470   1.5413   75.34 -0.2344  0.0935  0.3280  1181.0468  0.160359 -422.966005 -422.958521 -422.957577 -422.998128  29.205 -1823.988568 -1836.179185 -1846.848093 -1694.635118
110686  gdb_110687                OCC1C2C3CCC2C13       4.57394    1.042710    1.001270   1.2901   82.79 -0.2601  0.0779  0.3380  1268.1252  0.184856 -387.048388 -387.040575 -387.039631 -387.080865  31.102 -2012.017875 -2025.779775 -2037.634675 -1869.771625
110687  gdb_110688                OCC1C2C3COC2C13       4.82501    1.050900    1.017670   2.5800   75.14 -0.2349  0.0736  0.3084  1211.3775  0.160809 -422.968442 -422.960927 -422.959982 -423.000654  29.588 -1825.517807 -1837.688972 -1848.357252 -1696.220205
110688  gdb_110689              CCC1C2C=CC(=O)C12       2.81720    1.252300    1.152230   3.5966   81.39 -0.2359 -0.0511  0.1847  1173.8056  0.159940 -385.913563 -385.905346 -385.904402 -385.946650  31.499 -1927.756594 -1939.487874 -1950.156782 -1799.264086
110689  gdb_110690              CCC1C2C=CC(=O)N12       2.43331    1.670480    1.270500   4.2404   77.31 -0.2464 -0.0522  0.1942  1053.0660  0.148440 -401.962874 -401.954926 -401.953982 -401.995411  30.398 -1810.095519 -1821.106419 -1831.182331 -1687.635255
110690  gdb_110691              CCN1C2C=CC(=O)C12       2.90421    1.313180    1.201150   3.0813   77.83 -0.2321 -0.0664  0.1658  1120.0818  0.147739 -401.942296 -401.934176 -401.933232 -401.975328  30.801 -1797.182638 -1808.085607 -1818.161519 -1675.032992
110691  gdb_110692              COC1C2C=CC(=O)C12       2.35929    1.672920    1.303610   2.9605   74.24 -0.2390 -0.0513  0.1877  1030.7364  0.136023 -421.826732 -421.818801 -421.817856 -421.859459  29.768 -1736.936127 -1747.069142 -1756.551431 -1621.332654
110692  gdb_110693              OCC1C2C=CC(=O)C12       2.85534    1.272650    1.173950   2.6714   74.45 -0.2384 -0.0524  0.1860  1108.4849  0.136502 -421.833110 -421.825108 -421.824164 -421.866110  30.200 -1740.938379 -1751.026841 -1760.509757 -1625.506216
110693  gdb_110694              OCC1C2C=CC(=O)N12       2.53010    1.761570    1.326670   4.6527   69.87 -0.2581 -0.0631  0.1951   972.3406  0.125590 -437.884025 -437.876593 -437.875649 -437.916006  28.556 -1624.283829 -1633.840791 -1642.730711 -1514.589608
110694  gdb_110695               CC1C=CC2C(CO)C12       2.46544    1.328340    1.155380   1.7973   82.92 -0.2299  0.0122  0.2421  1186.8759  0.183388 -387.080370 -387.071597 -387.070653 -387.113657  34.065 -2032.086868 -2045.246359 -2057.101259 -1890.348900
110695  gdb_110696               CC1C=CC2C(CO)N12       2.27391    1.633080    1.255230   1.1911   79.96 -0.2183  0.0083  0.2266  1089.3924  0.171466 -403.116583 -403.108021 -403.107077 -403.149349  33.282 -1906.206680 -1918.609395 -1929.871299 -1770.519154
110696  gdb_110697               CC1N=CN2C(CO)C12       2.65900    1.346560    1.195070   1.2236   75.04 -0.2426 -0.0067  0.2359  1127.2090  0.160200 -419.179976 -419.171467 -419.170523 -419.213090  32.170 -1797.382186 -1808.928979 -1819.597887 -1668.290407
110697  gdb_110698               CCC1C2C=CC(C)C12       2.44098    1.317560    1.148900   0.2063   90.39 -0.2217  0.0203  0.2420  1245.4725  0.206575 -351.158753 -351.149680 -351.148736 -351.192351  35.418 -2217.606138 -2232.355110 -2245.396002 -2062.948388
110698  gdb_110699               CCC1C2C=CC(O)C12       2.46583    1.347400    1.173950   1.7736   82.71 -0.2299  0.0055  0.2354  1185.6533  0.183243 -387.083209 -387.074401 -387.073457 -387.116631  34.143 -2033.868366 -2047.005894 -2058.860794 -1892.215111
110699  gdb_110700               CCN1C2C=CC(O)C12       2.50912    1.445950    1.249440   2.3456   79.89 -0.2208 -0.0027  0.2181  1121.7822  0.170852 -403.115491 -403.106750 -403.105806 -403.148869  33.475 -1905.521440 -1917.811831 -1929.073735 -1770.217949
110700  gdb_110701               COC1C2C=CC(C)C12       2.39287    1.520220    1.313200   0.9697   83.75 -0.2174  0.0219  0.2393  1116.4170  0.182703 -387.074344 -387.065589 -387.064645 -387.107533  33.651 -2028.305498 -2041.476285 -2053.331185 -1886.506035
110701  gdb_110702               COC1C2C=CC(O)C12       2.38708    1.609820    1.380520   2.8998   75.77 -0.2259  0.0084  0.2344  1042.2514  0.159897 -423.001720 -422.993491 -422.992547 -423.034404  31.853 -1846.400052 -1858.123175 -1868.792083 -1717.398634
110702  gdb_110703               OCC1C2C=CC(O)C12       2.47456    1.403220    1.213980   1.7816   76.13 -0.2308  0.0086  0.2393  1112.0069  0.159600 -423.002380 -422.993750 -422.992806 -423.035699  32.922 -1846.814208 -1858.285700 -1868.954608 -1718.211258
110703  gdb_110704                CCC1C2C=CC1C2=O       3.14090    1.247030    1.135570   2.5968   80.45 -0.2438  0.0033  0.2471  1164.1923  0.159474 -385.881818 -385.873711 -385.872767 -385.914556  31.474 -1907.836320 -1919.636627 -1930.305535 -1779.124812
110704  gdb_110705                CCN1C2C=CC1C2=O       2.64580    1.503570    1.228460   1.6577   77.91 -0.2372  0.0004  0.2376  1086.2575  0.147188 -401.913819 -401.905703 -401.904759 -401.946640  31.031 -1779.313065 -1790.218544 -1800.294456 -1657.031013
110705  gdb_110706                COC1C2C=CC1C2=O       3.32793    1.309180    1.197280   2.4096   73.76 -0.2446 -0.0040  0.2406  1083.9082  0.135390 -421.795743 -421.787833 -421.786889 -421.828418  29.859 -1717.490250 -1727.636443 -1737.119360 -1601.854147
110706  gdb_110707                OCC1C2C=CC1C2=O       3.20040    1.248020    1.141090   2.2337   73.24 -0.2465 -0.0039  0.2427  1107.5064  0.136171 -421.801752 -421.793891 -421.792946 -421.834325  30.188 -1721.260952 -1731.437893 -1740.920182 -1605.560843
110707  gdb_110708                 CC1C2C=CC1C2CO       2.98265    1.205960    1.081990   1.4542   83.25 -0.2220  0.0159  0.2380  1225.9415  0.183026 -387.047371 -387.038775 -387.037831 -387.080515  33.790 -2011.379698 -2024.650258 -2036.505158 -1869.551996
110708  gdb_110709                 CCC1C2C=CC1C2C       2.47959    1.357200    1.109260   0.2473   90.12 -0.2206  0.0173  0.2379  1251.4449  0.206431 -351.127895 -351.119072 -351.118128 -351.161121  35.101 -2198.242466 -2213.148314 -2226.189206 -2043.351282
110709  gdb_110710                 CCC1C2C=CC1C2O       2.51550    1.381630    1.128610   1.2512   82.97 -0.2241  0.0154  0.2395  1192.3211  0.183017 -387.056789 -387.048268 -387.047324 -387.089697  33.799 -2017.289578 -2030.607201 -2042.462101 -1875.313784
110710  gdb_110711                 CCC1C2C=CC1N2C       3.54421    1.165600    1.108800   0.8862   86.80 -0.2096  0.0041  0.2137  1244.1035  0.194563 -367.161295 -367.152639 -367.151694 -367.194353  34.205 -2070.597095 -2084.718557 -2097.165826 -1921.977863
110711  gdb_110712                 CCN1C2C=CC1C2O       2.46629    1.527910    1.185760   2.0871   80.46 -0.1947  0.0142  0.2089  1131.6170  0.170309 -403.078859 -403.070334 -403.069390 -403.111789  33.537 -1882.534530 -1894.960463 -1906.222367 -1746.949915
110712  gdb_110713                 CN1C2C=CC1C2CO       2.48663    1.412990    1.094000   1.6599   80.01 -0.2013  0.0149  0.2162  1174.3835  0.170512 -403.063013 -403.054424 -403.053480 -403.096766  33.305 -1872.591022 -1884.976795 -1896.238699 -1737.522848
110713  gdb_110714                 COC1C2C=CC1C2C       2.58670    1.435000    1.166500   1.1727   83.38 -0.2202  0.0191  0.2393  1171.2279  0.182508 -387.044916 -387.036299 -387.035355 -387.078045  33.454 -2009.839163 -2023.096546 -2034.951446 -1868.002049
110714  gdb_110715                 COC1C2C=CC1C2O       2.60806    1.465430    1.184780   1.9739   76.31 -0.2237  0.0170  0.2406  1114.2842  0.158959 -422.973507 -422.965170 -422.964226 -423.006392  32.198 -1828.696140 -1840.351493 -1851.020401 -1699.820852
110715  gdb_110716                 COC1C2C=CC1N2C       3.71194    1.233260    1.166960   0.8533   80.10 -0.2130  0.0060  0.2190  1160.3243  0.170636 -403.078384 -403.069949 -403.069005 -403.111325  32.534 -1882.236463 -1894.718872 -1905.980776 -1746.658751
110716  gdb_110717                 OCC1C2C=CC1C2O       2.56329    1.376810    1.123030   2.2523   75.93 -0.2293  0.0123  0.2416  1142.3748  0.159619 -422.976457 -422.968188 -422.967244 -423.009186  32.513 -1830.547292 -1842.245315 -1852.914223 -1701.574112
110717  gdb_110718                CCC1C2C=CC1C=C2       3.00289    1.373390    1.312510   0.0707   85.47 -0.2180 -0.0009  0.2171  1110.7027  0.184435 -349.946751 -349.938997 -349.938053 -349.978833  31.921 -2084.915595 -2098.715146 -2110.570046 -1942.677503
110718  gdb_110719                COC1C2C=CC1C=C2       3.08158    1.466340    1.396290   1.0097   79.25 -0.2215  0.0001  0.2216  1032.7170  0.160491 -385.864794 -385.857257 -385.856313 -385.896772  30.246 -1897.153607 -1909.311594 -1919.980502 -1767.965192
110719  gdb_110720                OCC1C2C=CC1C=C2       3.05380    1.399100    1.335720   1.2852   78.42 -0.2185 -0.0020  0.2164  1048.5730  0.161044 -385.867134 -385.859602 -385.858658 -385.899024  30.634 -1898.621978 -1910.783103 -1921.452011 -1769.378342
110720  gdb_110721                 CC12CC=CC1C2CO       2.32264    1.421260    1.132520   1.7493   83.11 -0.2288  0.0149  0.2437  1187.9217  0.182863 -387.086147 -387.077252 -387.076308 -387.119519  34.503 -2035.711987 -2048.794922 -2060.649822 -1894.027357
110721  gdb_110722                 CC12CN=CN1C2CO       2.50769    1.449900    1.159980   1.4493   75.17 -0.2422 -0.0054  0.2368  1129.3821  0.159559 -419.185717 -419.177031 -419.176087 -419.219002  32.694 -1800.984715 -1812.420440 -1823.089348 -1672.000241
110722  gdb_110723                 CC12OC=NC1C2CO       2.68356    1.518660    1.241340   2.5313   70.83 -0.2470  0.0051  0.2521  1062.9309  0.148027 -439.078275 -439.069969 -439.069024 -439.111298  31.385 -1745.834832 -1756.620457 -1766.695741 -1623.423514
110723  gdb_110724                 CCC1C2C=CCC12C       2.29611    1.410660    1.125850   0.2309   90.62 -0.2208  0.0234  0.2442  1246.3937  0.205972 -351.165030 -351.155819 -351.154875 -351.198774  35.875 -2221.545012 -2236.207388 -2249.248280 -2066.978878
110724  gdb_110725                 CCC1C2C=CCC12O       2.32502    1.421460    1.131730   1.1936   83.29 -0.2207  0.0185  0.2392  1198.8009  0.182379 -387.088544 -387.079685 -387.078741 -387.121887  34.693 -2037.216126 -2050.321652 -2062.176552 -1895.513299
110725  gdb_110726                 CCC1C2N=COC12C       2.54692    1.450820    1.180440   1.7212   78.45 -0.2369  0.0179  0.2547  1155.3026  0.170974 -403.156712 -403.147914 -403.146970 -403.190396  33.092 -1931.387988 -1943.642612 -1954.904516 -1796.276515
110726  gdb_110727                 COC1C2C=CCC12C       2.34717    1.569260    1.238400   0.8332   84.11 -0.2154  0.0253  0.2408  1137.0921  0.182007 -387.079788 -387.070854 -387.069909 -387.113064  34.212 -2031.721657 -2044.780120 -2056.634392 -1889.976787
110727  gdb_110728                 COC1C2C=CCC12O       2.37800    1.577170    1.242620   1.2291   76.68 -0.2197  0.0208  0.2405  1090.9369  0.158315 -423.002048 -422.993385 -422.992441 -423.035089  33.118 -1846.605875 -1858.056659 -1868.725567 -1717.828478
110728  gdb_110729                 COC1C2N=COC12C       2.63180    1.603270    1.292240   1.5494   72.06 -0.2337  0.0191  0.2527  1052.7449  0.147007 -439.068559 -439.060082 -439.059138 -439.101536  31.413 -1739.737955 -1750.416275 -1760.492187 -1617.297771
110729  gdb_110730                 OCC1C2C=CCC12O       2.35210    1.432680    1.138710   2.8078   75.85 -0.2278  0.0099  0.2377  1140.1734  0.159157 -423.009271 -423.000705 -422.999761 -423.042318  33.350 -1851.138372 -1862.650025 -1873.318933 -1722.364740
110730  gdb_110731               CC12C(CO)C1CC2=O       2.15886    1.318080    1.234670   3.1894   76.75 -0.2356 -0.0073  0.2283  1166.2727  0.157573 -423.013944 -423.004599 -423.003655 -423.048408  34.154 -1854.070722 -1865.093545 -1875.762453 -1726.186270
110731  gdb_110732               CC12C(CO)C1NC2=O       2.43127    1.314190    1.112780   2.8785   72.88 -0.2409  0.0097  0.2506  1170.8807  0.146726 -439.073989 -439.064876 -439.063932 -439.108258  33.230 -1743.145328 -1753.424553 -1763.500465 -1621.515886
110732  gdb_110733               CC12C(CO)C1OC2=N       2.52500    1.292200    1.086320   2.1608   73.67 -0.2610  0.0157  0.2767  1184.2666  0.146466 -439.052575 -439.043552 -439.042608 -439.086665  33.150 -1729.707851 -1740.043551 -1750.119463 -1607.966085
110733  gdb_110734               CC12C(CO)C1OC2=O       2.53337    1.293090    1.084850   3.4447   68.58 -0.2685 -0.0026  0.2660  1166.9349  0.134457 -458.955934 -458.947063 -458.946119 -458.989926  32.122 -1681.335692 -1690.878221 -1700.361137 -1566.269994
110734  gdb_110735               CC12C(CO)N1CC2=O       2.60265    1.257710    1.078550   1.1915   73.18 -0.2466 -0.0277  0.2189  1185.6849  0.145906 -439.052005 -439.042884 -439.041940 -439.086163  33.299 -1729.350171 -1739.624375 -1749.700287 -1607.651075
110735  gdb_110736               CCC1C2CC(=O)C12C       2.47789    1.225520    1.060640   3.1557   83.92 -0.2344 -0.0051  0.2293  1278.4321  0.181101 -387.095237 -387.085712 -387.084768 -387.129741  35.403 -2041.416044 -2054.103648 -2065.958548 -1900.441754
110736  gdb_110737               CCC1C2CC(=O)C12O       2.16111    1.308120    1.244000   3.4886   76.29 -0.2333 -0.0116  0.2217  1174.7365  0.157327 -423.014828 -423.005572 -423.004628 -423.049187  34.299 -1854.625440 -1865.704111 -1876.373019 -1726.675100
110737  gdb_110738               CCC1C2NC(=O)C12C       2.40897    1.281610    1.091900   3.6043   79.92 -0.2389  0.0115  0.2504  1240.5513  0.170159 -403.154307 -403.144983 -403.144039 -403.188510  34.548 -1929.878829 -1941.803383 -1953.065287 -1795.093033
110738  gdb_110739               CCC1C2NC(=O)C12O       2.47769    1.273770    1.089760   3.0550   72.66 -0.2352 -0.0014  0.2338  1199.2036  0.146665 -439.073875 -439.064986 -439.064041 -439.107576  33.244 -1743.073792 -1753.493579 -1763.568864 -1621.087925
110739  gdb_110740               CCC1C2OC(=N)C12C       2.50726    1.274970    1.075430   2.5669   81.18 -0.2547  0.0224  0.2772  1248.3499  0.169703 -403.131912 -403.122588 -403.121644 -403.166214  34.516 -1915.825765 -1927.750319 -1939.012223 -1781.102093
110740  gdb_110741               CCC1C2OC(=N)C12N       2.54995    1.274740    1.075990   1.5605   77.58 -0.2402  0.0190  0.2592  1223.4950  0.159023 -419.176679 -419.167606 -419.166662 -419.210613  34.051 -1795.313289 -1806.506167 -1817.175075 -1666.736068
110741  gdb_110742               CCC1C2OC(=N)C12O       2.61338    1.262340    1.072900   1.8684   74.11 -0.2452  0.0106  0.2558  1207.2316  0.146105 -439.051817 -439.042889 -439.041945 -439.085691  33.257 -1729.232199 -1739.627513 -1749.703425 -1607.354891
110742  gdb_110743               CCC1C2OC(=O)C12C       2.51743    1.276150    1.073980   4.1361   75.98 -0.2691  0.0043  0.2734  1230.6289  0.157679 -423.035512 -423.026328 -423.025384 -423.069762  33.501 -1867.604836 -1878.728688 -1889.397596 -1739.586097
110743  gdb_110744               CCC1C2OC(=O)C12N       2.55432    1.277000    1.073860   3.2984   72.37 -0.2445  0.0011  0.2456  1205.8605  0.146984 -439.079930 -439.071019 -439.070074 -439.113757  33.065 -1746.873359 -1757.279341 -1767.354626 -1624.966558
110744  gdb_110745               CCC1C2OC(=O)C12O       2.59387    1.270960    1.073850   3.2431   68.85 -0.2566 -0.0081  0.2485  1187.8316  0.134137 -458.954183 -458.945448 -458.944504 -458.987905  32.193 -1680.236924 -1689.864794 -1699.347710 -1565.001798
110745  gdb_110746               CCC1N2CC(=O)C12C       2.58163    1.259980    1.076470   2.3946   80.38 -0.2368 -0.0198  0.2170  1240.0205  0.169226 -403.132378 -403.122973 -403.122028 -403.166750  34.653 -1916.118184 -1927.991910 -1939.253186 -1781.438438
110746  gdb_110747               CCN1C2CC(=O)C12C       2.48226    1.303800    1.114880   2.2873   80.87 -0.2256 -0.0165  0.2091  1218.4795  0.168954 -403.129463 -403.120091 -403.119147 -403.163812  34.679 -1914.288996 -1926.183429 -1937.445333 -1779.594816
110747  gdb_110748               CNC1C2NC(=N)C12O       2.61045    1.302260    1.102240   2.4442   74.64 -0.2156  0.0131  0.2287  1178.2117  0.146717 -435.199066 -435.189844 -435.188900 -435.233230  34.139 -1660.757162 -1670.967361 -1681.043273 -1538.701641
110748  gdb_110749               CNC1C2OC(=O)C12O       2.60537    1.333860    1.119570   3.1031   65.90 -0.2312 -0.0130  0.2182  1134.2285  0.122725 -474.988816 -474.980121 -474.979177 -475.022645  31.605 -1553.365272 -1562.129062 -1571.018982 -1444.574664
110749  gdb_110750               COC1C2CC(=O)C12C       2.51074    1.341370    1.142590   4.0507   77.35 -0.2360 -0.0034  0.2326  1179.6290  0.157083 -423.010353 -423.001075 -423.000131 -423.044538  33.749 -1851.817337 -1862.882203 -1873.551111 -1723.757810
110750  gdb_110751               COC1C2CC(=O)C12O       2.36952    1.390500    1.265450   2.0683   70.44 -0.2392 -0.0110  0.2282  1095.3456  0.133759 -458.934698 -458.925834 -458.924890 -458.968585  32.349 -1668.009911 -1677.556833 -1687.039749 -1552.878325
110751  gdb_110752               COC1C2NC(=N)C12O       2.18810    1.474670    1.384350   1.3388   70.69 -0.2389  0.0092  0.2481  1060.6288  0.134904 -455.086710 -455.077878 -455.076934 -455.120392  32.438 -1602.523699 -1612.090074 -1621.572990 -1486.903283
110752  gdb_110753               COC1C2NC(=O)C12C       2.43094    1.409850    1.183200   4.4514   73.45 -0.2384  0.0109  0.2493  1141.2358  0.146135 -439.067361 -439.058278 -439.057334 -439.101319  32.868 -1738.986199 -1749.284249 -1759.360161 -1617.161602
110753  gdb_110754               COC1C2NC(=O)C12N       2.12805    1.518530    1.378850   2.6261   68.90 -0.2268  0.0053  0.2321  1058.4483  0.135586 -455.112857 -455.104031 -455.103087 -455.146463  32.376 -1618.931177 -1628.501317 -1637.984233 -1503.263070
110754  gdb_110755               COC1C2NC(=O)C12O       2.16096    1.502880    1.381660   2.6538   65.55 -0.2412 -0.0043  0.2369  1041.9852  0.122772 -474.988359 -474.979712 -474.978768 -475.021870  31.497 -1553.078500 -1561.872411 -1570.762331 -1444.088344
110755  gdb_110756               COC1C2OC(=N)C12C       2.16690    1.477750    1.351930   2.7055   73.76 -0.2519  0.0196  0.2714  1094.9037  0.145721 -439.042580 -439.033521 -439.032577 -439.076591  32.798 -1723.435898 -1733.749009 -1743.824921 -1601.644559
110756  gdb_110757               COC1C2OC(=N)C12N       2.53831    1.432900    1.181030   2.1643   70.88 -0.2380  0.0175  0.2555  1111.6123  0.134936 -455.087570 -455.078736 -455.077791 -455.121254  32.399 -1603.063357 -1612.628477 -1622.110765 -1487.444196
110757  gdb_110758               COC1C2OC(=N)C12O       2.27649    1.446880    1.341150   1.7006   67.05 -0.2465  0.0070  0.2534  1059.4567  0.122045 -474.962505 -474.953801 -474.952857 -474.996187  31.585 -1536.854882 -1545.613025 -1554.502945 -1427.972031
110758  gdb_110759               COC1C2OC(=O)C12C       2.50482    1.442710    1.186130   4.6093   69.31 -0.2614  0.0035  0.2649  1115.1622  0.133653 -458.946519 -458.937600 -458.936656 -458.980465  31.799 -1675.427695 -1684.940104 -1694.423020 -1560.333131
110759  gdb_110760               COC1C2OC(=O)C12N       2.52578    1.449930    1.187680   3.6168   65.67 -0.2443 -0.0004  0.2439  1089.5194  0.122916 -474.990903 -474.982235 -474.981291 -475.024478  31.396 -1554.674883 -1563.455616 -1572.345536 -1445.724888
110760  gdb_110761               COC1C2OC(=O)C12O       2.53571    1.451730    1.187790   4.4280   62.02 -0.2619 -0.0051  0.2568  1070.7883  0.109939 -494.863914 -494.855351 -494.854407 -494.897435  30.638 -1487.259081 -1495.217150 -1503.514074 -1385.012764
110761  gdb_110762               NC12C(CO)C1NC2=O       2.45064    1.324040    1.116740   2.1684   69.15 -0.2246  0.0060  0.2306  1143.0885  0.135997 -455.117908 -455.109019 -455.108075 -455.151859  32.812 -1622.100725 -1631.631332 -1641.114248 -1506.649109
110762  gdb_110763               NC12C(CO)C1OC2=N       2.56651    1.293170    1.090950   3.1562   70.35 -0.2290  0.0128  0.2418  1157.3508  0.135336 -455.093067 -455.084201 -455.083257 -455.126855  32.992 -1606.512774 -1616.057813 -1625.540729 -1490.958874
110763  gdb_110764               NC12C(CO)C1OC2=O       2.56149    1.298060    1.091000   4.3284   65.13 -0.2395 -0.0053  0.2342  1139.0663  0.123331 -474.996684 -474.987970 -474.987026 -475.030375  32.008 -1558.302512 -1567.054380 -1575.944300 -1449.425308
110764  gdb_110765               OCC1C2CC(=O)C12O       2.19719    1.331150    1.263120   3.9069   69.53 -0.2346 -0.0124  0.2222  1115.1700  0.134012 -458.934401 -458.925445 -458.924501 -458.968377  32.911 -1667.823541 -1677.312732 -1686.795648 -1552.747803
110765  gdb_110766               OCC1C2NC(=N)C12O       2.54727    1.296540    1.110570   1.8968   70.95 -0.2351  0.0103  0.2455  1145.9398  0.135356 -455.091156 -455.082302 -455.081358 -455.125078  32.822 -1605.313604 -1614.866174 -1624.349090 -1489.843790
110766  gdb_110767               OCC1C2NC(=O)C12O       2.14116    1.410480    1.307070   4.1763   65.41 -0.2373  0.0020  0.2394  1072.9327  0.123066 -474.991578 -474.982841 -474.981897 -475.025246  32.021 -1555.098451 -1563.835887 -1572.725807 -1446.206815
110767  gdb_110768               OCC1C2OC(=N)C12O       2.62693    1.280980    1.084450   2.2974   66.66 -0.2490  0.0036  0.2526  1142.1893  0.122822 -474.972095 -474.963467 -474.962523 -475.005682  31.911 -1542.872694 -1551.678527 -1560.568447 -1433.930229
110768  gdb_110769               OCC1C2OC(=O)C12O       2.60503    1.289750    1.085320   2.9462   61.51 -0.2600 -0.0153  0.2448  1123.4029  0.110840 -494.874208 -494.865772 -494.864828 -494.907672  30.844 -1493.718659 -1501.756421 -1510.053345 -1391.436574
110769  gdb_110770               CCC1C2CC(=N)OC12       2.61540    1.337360    1.149240   2.9157   79.58 -0.2455  0.0271  0.2726  1178.3074  0.172001 -403.159837 -403.151353 -403.150409 -403.193640  32.263 -1933.348954 -1945.800615 -1957.062519 -1798.312155
110770  gdb_110771               CCC1C2CC(=O)CC12       2.48440    1.287230    1.127700   2.7665   81.59 -0.2385 -0.0146  0.2239  1214.2727  0.182931 -387.117951 -387.109254 -387.108310 -387.151661  33.395 -2055.669283 -2068.876465 -2080.731365 -1914.196752
110771  gdb_110772               CCC1C2CC(=O)CN12       2.59980    1.276360    1.137390   2.1675   78.13 -0.2246 -0.0227  0.2019  1191.6648  0.171071 -403.152936 -403.144372 -403.143428 -403.186591  32.582 -1929.018514 -1941.419975 -1952.681879 -1793.888844
110772  gdb_110773               CCC1C2CC(=O)NC12       2.66040    1.265320    1.108240   3.6332   78.64 -0.2346  0.0308  0.2655  1204.5446  0.172378 -403.187327 -403.178797 -403.177853 -403.220933  32.644 -1950.599176 -1963.021972 -1974.283876 -1815.438758
110773  gdb_110774               CCC1C2CC(=O)OC12       2.68535    1.310440    1.136910   4.0775   74.71 -0.2683  0.0109  0.2793  1167.8937  0.159846 -423.062713 -423.054409 -423.053465 -423.096360  31.302 -1884.673708 -1896.349768 -1907.018676 -1756.276582
110774  gdb_110775               CCC1C2NC(=O)NC12       2.68484    1.323210    1.152890   3.9028   74.50 -0.2286  0.0512  0.2798  1155.0938  0.161080 -419.243798 -419.235310 -419.234365 -419.277269  32.306 -1837.431066 -1848.991037 -1859.659317 -1708.563307
110775  gdb_110776               CCC1C2NC(=O)OC12       2.71398    1.370830    1.181440   4.6729   71.00 -0.2490  0.0478  0.2968  1119.6923  0.148661 -439.120469 -439.112250 -439.111306 -439.153942  30.838 -1772.311947 -1783.152165 -1793.228077 -1650.183008
110776  gdb_110777               CCC1C2OC(=N)OC12       2.81595    1.340910    1.179480   4.0165   72.48 -0.2472  0.0533  0.3005  1129.7008  0.148135 -439.086299 -439.078183 -439.077239 -439.119664  30.521 -1750.869964 -1761.774816 -1771.850728 -1628.673254
110777  gdb_110778               CCC1C2OC(=O)OC12       2.85781    1.336530    1.177800   4.8429   67.52 -0.2820  0.0375  0.3196  1111.0678  0.136208 -458.994959 -458.987030 -458.986086 -459.028336  29.334 -1705.824231 -1715.957873 -1725.440790 -1590.372615
110778  gdb_110779               CCN1C2CC(=O)CC12       2.61259    1.309510    1.163150   1.6435   78.70 -0.2334 -0.0211  0.2123  1170.6401  0.170798 -403.153456 -403.144902 -403.143958 -403.186996  32.632 -1929.344819 -1941.752554 -1953.014458 -1794.142985
110779  gdb_110780               COC1C2CC(=N)OC12       2.72761    1.415080    1.249480   3.6934   72.85 -0.2456  0.0309  0.2765  1087.2357  0.147997 -439.070423 -439.062251 -439.061307 -439.103567  30.576 -1740.907631 -1751.777342 -1761.853254 -1618.572242
110780  gdb_110781               COC1C2CC(=O)CC12       2.47143    1.476200    1.258860   3.4932   75.02 -0.2347 -0.0065  0.2282  1094.3958  0.159043 -423.033785 -423.025377 -423.024433 -423.067124  31.661 -1866.521128 -1878.131927 -1888.800835 -1737.930729
110781  gdb_110782               COC1C2CC(=O)NC12       2.60756    1.470170    1.250530   4.2636   72.03 -0.2290  0.0333  0.2623  1075.2299  0.148463 -439.100800 -439.092581 -439.091636 -439.133892  30.891 -1759.969472 -1770.809690 -1780.884975 -1637.601452
110782  gdb_110783               COC1C2CC(=O)OC12       2.61997    1.544810    1.295650   4.1429   67.96 -0.2536  0.0148  0.2684  1033.8701  0.135977 -458.976302 -458.968344 -458.967400 -459.009195  29.562 -1694.116795 -1704.232240 -1713.715156 -1578.361465
110783  gdb_110784               COC1C2NC(=O)NC12       2.66825    1.512400    1.283460   4.4909   67.89 -0.2267  0.0469  0.2736  1038.9905  0.137342 -455.155304 -455.147228 -455.146284 -455.188092  30.359 -1645.567051 -1655.607823 -1665.090739 -1529.385643
110784  gdb_110785               COC1C2NC(=O)OC12       2.69395    1.575630    1.320730   4.6225   64.25 -0.2512  0.0438  0.2949  1002.9021  0.124866 -475.031630 -475.023795 -475.022851 -475.064342  28.974 -1580.231442 -1589.534890 -1598.424810 -1470.739906
110785  gdb_110786               COC1C2OC(=N)OC12       2.77689    1.551700    1.320750   4.1165   65.78 -0.2443  0.0501  0.2944  1009.4153  0.124115 -474.995357 -474.987536 -474.986592 -475.028181  28.827 -1557.469808 -1566.782041 -1575.671961 -1448.048554
110786  gdb_110787               COC1C2OC(=O)OC12       2.82293    1.545640    1.318700   5.2856   60.92 -0.2678  0.0387  0.3065   991.6211  0.112257 -494.904000 -494.896400 -494.895455 -494.936655  27.611 -1512.413407 -1520.975767 -1529.272063 -1409.623667
110787  gdb_110788               OCC1C2CC(=N)OC12       2.62079    1.379450    1.170830   2.6527   72.17 -0.2545  0.0194  0.2739  1110.8619  0.148846 -439.080493 -439.072337 -439.071393 -439.114086  30.825 -1747.226647 -1758.106398 -1768.182310 -1625.173009
110788  gdb_110789               OCC1C2CC(=O)CC12       2.46886    1.367720    1.172280   2.2434   74.73 -0.2389 -0.0151  0.2238  1130.6381  0.159553 -423.037806 -423.029364 -423.028420 -423.071394  32.034 -1869.044342 -1880.633805 -1891.302713 -1740.610192
110789  gdb_110790               OCC1C2CC(=O)CN12       2.52426    1.417280    1.195650   3.2807   71.11 -0.2295 -0.0236  0.2059  1093.3966  0.147808 -439.072777 -439.064555 -439.063611 -439.105918  31.194 -1742.384788 -1753.223123 -1763.299035 -1620.047515
110790  gdb_110791               OCC1C2CC(=O)NC12       2.72399    1.250700    1.102740   3.2736   71.39 -0.2424  0.0245  0.2670  1156.0806  0.149015 -439.107253 -439.098948 -439.098004 -439.140661  31.398 -1764.018788 -1774.805040 -1784.880952 -1641.849061
110791  gdb_110792               OCC1C2CC(=O)OC12       2.66283    1.370360    1.167470   3.7723   67.29 -0.2715  0.0027  0.2741  1093.7456  0.136727 -458.983204 -458.975244 -458.974300 -459.016604  29.830 -1698.447862 -1708.562052 -1718.044968 -1583.010679
110792  gdb_110793               OCC1C2NC(=O)NC12       2.61847    1.451290    1.223360   3.6189   67.50 -0.2320  0.0507  0.2827  1057.9523  0.137890 -455.163248 -455.155092 -455.154148 -455.196549  30.747 -1650.551983 -1660.542554 -1670.025470 -1534.692486
110793  gdb_110794               OCC1C2NC(=O)OC12       2.65842    1.485990    1.240610   4.4285   63.51 -0.2544  0.0391  0.2935  1030.5685  0.125581 -475.040789 -475.032964 -475.032020 -475.073960  29.288 -1585.978797 -1595.288520 -1604.178440 -1476.775288
110794  gdb_110795               OCC1C2OC(=N)OC12       2.94470    1.307290    1.165320   3.4763   65.57 -0.2500  0.0505  0.3005  1089.0829  0.124517 -475.004596 -474.996626 -474.995681 -475.037912  29.318 -1563.267364 -1572.486098 -1581.375391 -1454.154844
110795  gdb_110796               OCC1C2OC(=O)OC12       2.82630    1.402120    1.213960   4.1306   60.13 -0.2768  0.0288  0.3056  1035.9167  0.112975 -494.914674 -494.907061 -494.906117 -494.947912  27.909 -1519.111438 -1527.665640 -1535.962564 -1416.687536
110796  gdb_110797               CCC1C2OC(=NC)C12       3.18674    1.038900    0.943390   2.1299   83.01 -0.2461  0.0240  0.2701  1367.9980  0.169643 -403.119748 -403.110360 -403.109416 -403.154743  33.978 -1908.192746 -1920.077139 -1931.339043 -1773.903937
110797  gdb_110798               CN=C1OC2C(CO)C12       3.17817    1.057430    0.957530   1.7400   75.50 -0.2534  0.0175  0.2708  1296.7854  0.146470 -439.040292 -439.031236 -439.030292 -439.074913  32.594 -1722.000158 -1732.315151 -1742.391063 -1600.591599
110798  gdb_110799               COC1C2OC(=NC)C12       2.81215    1.259610    1.047510   2.2321   75.87 -0.2444  0.0208  0.2652  1217.3539  0.145806 -439.030410 -439.021375 -439.020431 -439.064824  32.189 -1715.799114 -1726.127284 -1736.203196 -1594.260661
110799  gdb_110800               CCC1C2C(CN12)C#N       4.81013    0.881320    0.876700   4.4984   80.29 -0.2486  0.0230  0.2716  1389.5413  0.159797 -382.038044 -382.029379 -382.028435 -382.071747  32.210 -1844.994432 -1856.443961 -1867.112869 -1716.528279
110800  gdb_110801               CCC1C2CC(C#C)C12       2.27059    1.350140    1.033880   0.7473   88.17 -0.2499  0.0484  0.2982  1262.6604  0.181932 -349.893645 -349.884541 -349.883597 -349.927460  35.138 -2051.591102 -2064.543516 -2076.398416 -1910.440483
110801  gdb_110802               CCC1C2CC(C#C)N12       2.25981    1.430110    1.061920   1.6904   84.74 -0.2287  0.0306  0.2593  1218.7387  0.170041 -365.929649 -365.920624 -365.919680 -365.963463  34.394 -1925.579765 -1937.692571 -1948.954475 -1790.805892
110802  gdb_110803               CCC1C2CC(C#N)C12       2.28376    1.365310    1.043940   4.1135   82.79 -0.2745  0.0284  0.3028  1231.8007  0.171736 -366.002780 -365.994029 -365.993084 -366.036490  33.007 -1971.470126 -1983.754869 -1995.016146 -1836.630992
110803  gdb_110804               CCC1C2CC(C#N)N12       2.26738    1.451740    1.072780   3.9120   79.37 -0.2494  0.0095  0.2589  1188.2026  0.159778 -382.036857 -382.028181 -382.027237 -382.070501  32.325 -1844.249579 -1855.692205 -1866.361113 -1715.746403
110804  gdb_110805               CCC1C2NC(C#N)C12       2.38364    1.343540    1.042330   4.7371   79.50 -0.2361  0.0146  0.2507  1217.7085  0.159988 -382.033900 -382.025220 -382.024276 -382.067643  32.505 -1842.394034 -1853.834151 -1864.503059 -1713.952982
110805  gdb_110806               CCC1C2OC(C#C)C12       2.38535    1.362530    1.046490   1.6538   81.21 -0.2374  0.0187  0.2561  1219.8859  0.157514 -385.808313 -385.799406 -385.798461 -385.842133  33.637 -1861.711271 -1873.009571 -1883.677852 -1733.678728
110806  gdb_110807               CCC1C2OC(C#N)C12       2.39377    1.381250    1.057470   4.2332   75.92 -0.2608 -0.0030  0.2578  1188.8789  0.147212 -401.913839 -401.905276 -401.904332 -401.947505  31.601 -1779.325615 -1789.950597 -1800.026509 -1657.573809
110807  gdb_110808               CCN1C2CC(C#N)C12       2.40025    1.389460    1.071960   3.6254   80.10 -0.2487  0.0236  0.2724  1189.5295  0.159574 -382.038678 -382.030049 -382.029105 -382.072372  32.236 -1845.392272 -1856.864392 -1867.533300 -1716.920472
110808  gdb_110809               COC1C2CC(C#C)C12       2.04220    1.824120    1.159610   1.1870   81.10 -0.2432  0.0479  0.2911  1111.5856  0.157994 -385.809933 -385.801095 -385.800151 -385.843329  33.447 -1862.727836 -1874.069434 -1884.738342 -1734.429228
110809  gdb_110810               COC1C2CC(C#N)C12       2.04020    1.894270    1.186350   4.0766   75.73 -0.2563  0.0284  0.2848  1073.8817  0.147872 -401.919585 -401.911126 -401.910181 -401.952794  31.284 -1782.931282 -1793.621525 -1803.696809 -1660.892704
110810  gdb_110811               COC1C2NC(C#N)C12       2.36062    1.578330    1.196730   5.5772   72.62 -0.2348  0.0151  0.2499  1077.9634  0.136009 -417.945909 -417.937513 -417.936569 -417.979261  30.757 -1650.845657 -1660.686253 -1670.169169 -1535.274187
110811  gdb_110812               COC1C2OC(C#C)C12       2.36620    1.597060    1.203430   1.6102   74.24 -0.2338  0.0186  0.2525  1079.6095  0.133481 -421.719675 -421.711006 -421.710062 -421.753293  31.908 -1669.756896 -1679.426810 -1688.909726 -1554.712533
110812  gdb_110813               COC1C2OC(C#N)C12       2.35219    1.650450    1.226520   4.8959   69.02 -0.2538 -0.0027  0.2511  1044.0188  0.123165 -437.825585 -437.817269 -437.816325 -437.859003  29.877 -1587.612203 -1596.614447 -1605.504367 -1478.819712
110813  gdb_110814               OCC1C2C(CN12)C#C       4.64319    0.924950    0.905320   1.4431   78.31 -0.2361  0.0411  0.2772  1322.9737  0.146689 -401.849928 -401.841121 -401.840177 -401.883651  32.997 -1739.220887 -1749.692757 -1759.768669 -1617.504849
110814  gdb_110815               OCC1C2C(CN12)C#N       4.60201    0.932010    0.910640   4.1835   72.86 -0.2561  0.0203  0.2764  1289.3155  0.136503 -417.956836 -417.948433 -417.947489 -417.990329  30.840 -1657.702448 -1667.538652 -1677.021568 -1542.219457
110815  gdb_110816               OCC1C2CC(C#C)C12       2.30432    1.364980    1.042410   0.5816   81.20 -0.2525  0.0460  0.2985  1203.7830  0.158448 -385.813457 -385.804534 -385.803590 -385.847320  33.871 -1864.939178 -1876.227437 -1886.896345 -1736.933617
110816  gdb_110817               OCC1C2CC(C#C)N12       2.28002    1.454090    1.067560   2.0619   77.67 -0.2326  0.0262  0.2588  1161.0593  0.146554 -401.848231 -401.839420 -401.838476 -401.881824  33.151 -1738.156004 -1748.625365 -1758.701277 -1616.358390
110817  gdb_110818               OCC1C2CC(C#N)C12       2.32088    1.382220    1.057540   2.8561   75.84 -0.2684  0.0259  0.2943  1170.3004  0.148304 -401.922381 -401.913839 -401.912895 -401.956087  31.703 -1784.685797 -1795.323957 -1805.399869 -1662.959091
110818  gdb_110819               OCC1C2CC(C#N)N12       2.29284    1.475490    1.080800   2.7728   72.32 -0.2532  0.0049  0.2582  1129.6292  0.136262 -417.955101 -417.946640 -417.945696 -417.988553  31.079 -1656.613720 -1666.413528 -1675.896444 -1541.105001
110819  gdb_110820               OCC1C2NC(C#N)C12       2.41431    1.354840    1.061330   5.3227   72.10 -0.2427  0.0076  0.2502  1153.6653  0.136708 -417.954588 -417.946161 -417.945217 -417.988381  31.149 -1656.291808 -1666.112951 -1675.595867 -1540.997069
110820  gdb_110821               OCC1C2OC(C#C)C12       2.41039    1.372440    1.056170   1.9128   73.85 -0.2437  0.0121  0.2558  1160.6853  0.134254 -421.729440 -421.720805 -421.719861 -421.763069  32.302 -1675.884521 -1685.575770 -1695.058686 -1560.847061
110821  gdb_110822               OCC1C2OC(C#N)C12       2.43478    1.393090    1.061750   3.0248   68.77 -0.2638 -0.0061  0.2576  1131.9290  0.123660 -437.833038 -437.824664 -437.823720 -437.866544  30.373 -1592.289027 -1601.254876 -1610.144796 -1483.551758
110822  gdb_110823              CC1(C)CC2C(CO)C12       3.19182    1.060910    0.959240   1.7963   85.66 -0.2462  0.0782  0.3245  1350.9474  0.204886 -388.258570 -388.248871 -388.247927 -388.292666  37.573 -2143.566351 -2157.921875 -2170.962767 -1988.965077
110823  gdb_110824              CC1(C)CC2C(CO)N12       3.24373    1.102120    0.989320   0.3243   82.31 -0.2263  0.0699  0.2962  1303.9998  0.193056 -404.296138 -404.286569 -404.285625 -404.330003  36.871 -2018.536438 -2032.084358 -2044.532254 -1870.167583
110824  gdb_110825              CC1(C)CN2C(CO)C12       3.26978    1.090120    0.985380   2.1222   81.85 -0.2324  0.0689  0.3013  1309.5170  0.193371 -404.295486 -404.285954 -404.285010 -404.329460  36.630 -2018.127302 -2031.698439 -2044.146336 -1869.826845
110825  gdb_110826              CC1(C)OC2C(CO)C12       3.38611    1.087550    0.983970   1.9504   78.61 -0.2364  0.0737  0.3101  1294.5912  0.180522 -424.182880 -424.173360 -424.172416 -424.216861  36.277 -1959.736962 -1972.427077 -1984.281977 -1818.178462
110826  gdb_110827              CC1(O)CC2C(CO)C12       3.23811    1.069450    0.967010   1.8226   78.54 -0.2457  0.0715  0.3171  1296.5412  0.181129 -424.185736 -424.176294 -424.175350 -424.219621  36.468 -1961.529128 -1974.268188 -1986.123088 -1819.910387
110827  gdb_110828              CC1(O)CN2C(CO)C12       3.23877    1.124940    1.018320   1.8691   75.02 -0.2296  0.0642  0.2938  1239.4999  0.169253 -440.219855 -440.210380 -440.209436 -440.254136  35.728 -1834.334936 -1846.164108 -1857.426012 -1699.342063
110828  gdb_110829              CCC1C2CC(C)(C)C12       3.14755    1.061050    0.957910   0.1391   93.21 -0.2454  0.0845  0.3299  1412.5374  0.228179 -352.337190 -352.327229 -352.326285 -352.371474  38.892 -2329.234342 -2345.203191 -2359.430075 -2161.636101
110829  gdb_110830              CCC1C2CC(C)(O)C12       3.16120    1.119290    1.014830   1.4538   85.99 -0.2470  0.0734  0.3204  1324.8310  0.204480 -388.269311 -388.259628 -388.258684 -388.303372  37.717 -2150.306426 -2164.671989 -2177.712881 -1995.683188
110830  gdb_110831                CCC1C2N1CC2(C)C       3.20222    1.093630    0.989090   1.6263   89.34 -0.2216  0.0753  0.2970  1365.6576  0.216644 -368.374776 -368.364950 -368.364006 -368.409003  37.999 -2204.215724 -2219.380106 -2233.013994 -2042.959088
110831  gdb_110832                CCC1C2N1CC2(C)O       3.21667    1.150560    1.042610   1.8269   82.25 -0.2270  0.0635  0.2905  1282.9076  0.192979 -404.306291 -404.296762 -404.295818 -404.340131  36.817 -2024.907537 -2038.480557 -2050.928453 -1876.522994
110832  gdb_110833              CCC1C2OC(C)(C)C12       3.34835    1.085670    0.980380   1.4617   86.19 -0.2299  0.0862  0.3161  1357.3840  0.203865 -388.261680 -388.251909 -388.250965 -388.295827  37.561 -2145.517904 -2159.828247 -2172.869139 -1990.948633
110833  gdb_110834              CCN1C2CC(C)(C)C12       3.23213    1.102440    0.992440   0.9710   90.21 -0.2245  0.0810  0.3054  1359.2011  0.216141 -368.373166 -368.363337 -368.362393 -368.407323  38.117 -2203.205434 -2218.367934 -2232.001822 -2041.904873
110834  gdb_110835              CCN1C2CC(C)(O)C12       3.27673    1.155390    1.045470   2.2528   82.94 -0.2242  0.0695  0.2937  1277.6704  0.192364 -404.304518 -404.294925 -404.293981 -404.338594  36.985 -2023.794964 -2037.327823 -2049.775719 -1875.558513
110835  gdb_110836              COC1C2CC(C)(C)C12       3.10068    1.200030    1.073070   1.1978   86.19 -0.2398  0.0846  0.3244  1270.8169  0.204206 -388.256247 -388.246559 -388.245615 -388.290204  37.178 -2142.108648 -2156.471074 -2169.511966 -1987.420149
110836  gdb_110837              COC1C2CC(C)(O)C12       2.81520    1.375610    1.142810   1.8605   78.46 -0.2465  0.0736  0.3201  1170.6499  0.181426 -424.189342 -424.180245 -424.179301 -424.222692  35.368 -1963.791926 -1976.747476 -1988.602376 -1821.837467
110837  gdb_110838              COC1C2OC(C)(C)C12       3.18015    1.260050    1.133000   1.3312   79.02 -0.2260  0.0763  0.3023  1197.2792  0.179855 -424.177148 -424.167620 -424.166676 -424.211192  35.829 -1956.140081 -1968.825175 -1980.680075 -1814.621114
110838  gdb_110839               CC1=CC2C(CO)C2C1       2.60796    1.212640    1.060480   1.9139   84.10 -0.2222  0.0191  0.2413  1256.9422  0.183023 -387.089282 -387.080336 -387.079392 -387.123009  34.303 -2037.679228 -2050.730160 -2062.585060 -1896.217364
110839  gdb_110840               CC1=CC2C(CO)N2C1       2.69865    1.244370    1.089700   2.1511   80.41 -0.2158  0.0099  0.2258  1214.2468  0.171080 -403.123917 -403.115080 -403.114135 -403.157438  33.534 -1910.808831 -1923.038981 -1934.300258 -1775.595074
110840  gdb_110841               CC1=NC2C(CO)C2O1       2.61659    1.457420    1.213920   1.4912   71.37 -0.2415  0.0132  0.2547  1092.3341  0.147889 -439.081835 -439.073365 -439.072421 -439.115658  31.426 -1748.068764 -1758.751477 -1768.827389 -1626.159453
110841  gdb_110842               CCC1C2CC(C)=CC12       2.58193    1.201790    1.052760   0.3207   91.57 -0.2142  0.0274  0.2415  1317.3120  0.206220 -351.167999 -351.158774 -351.157829 -351.201940  35.643 -2223.408087 -2238.061677 -2251.101941 -2068.965571
110842  gdb_110843               CCC1C2OC(C)=NC12       2.68298    1.340820    1.153330   1.1432   78.98 -0.2328  0.0232  0.2561  1185.3472  0.171002 -403.161016 -403.152197 -403.151253 -403.194943  32.938 -1934.088787 -1946.330233 -1957.592137 -1799.129799
110843  gdb_110844               CCC1C2OC(N)=NC12       2.72518    1.355370    1.170600   1.4496   75.56 -0.2154  0.0532  0.2686  1148.1959  0.160614 -419.216300 -419.207829 -419.206884 -419.249743  32.463 -1820.175823 -1831.746462 -1842.414742 -1691.290495
110844  gdb_110845               CNC1C2OC(C)=NC12       2.61778    1.486560    1.245570   1.5033   75.33 -0.2070  0.0173  0.2243  1103.0414  0.159761 -419.196383 -419.187715 -419.186771 -419.229789  32.306 -1807.677726 -1819.124746 -1829.793654 -1678.769180
110845  gdb_110846               COC1C2CC(C)=CC12       2.56428    1.366160    1.172240   0.6771   84.95 -0.2098  0.0285  0.2384  1189.7167  0.182284 -387.082749 -387.073819 -387.072875 -387.116294  33.914 -2033.579711 -2046.640684 -2058.495584 -1892.003641
110846  gdb_110847               COC1C2OC(C)=NC12       2.70044    1.508380    1.276200   0.7192   72.47 -0.2303  0.0234  0.2537  1072.6280  0.147125 -439.073099 -439.064637 -439.063693 -439.106322  31.177 -1742.586845 -1753.274579 -1763.350491 -1620.301029
110847  gdb_110848               COC1C2OC(N)=NC12       2.76228    1.512550    1.291530   0.9906   68.84 -0.2130  0.0498  0.2628  1038.8874  0.136711 -455.127927 -455.119775 -455.118831 -455.160639  30.805 -1628.387738 -1638.380818 -1647.863734 -1512.158638
110848  gdb_110849               NC1=NC2C(CO)C2O1       2.64865    1.481770    1.236320   2.6471   67.94 -0.2237  0.0437  0.2674  1053.8804  0.137589 -455.137222 -455.129136 -455.128192 -455.170267  30.943 -1634.220434 -1644.254930 -1653.737846 -1518.200295
110849  gdb_110850                CC12C(CO)C1CC2O       2.17545    1.309070    1.142550   1.6385   79.33 -0.2445  0.0714  0.3159  1222.2503  0.181202 -424.189222 -424.179461 -424.178517 -424.223751  36.526 -1963.716624 -1976.255509 -1988.110409 -1822.501999
110850  gdb_110851                CC12C(CO)N1CC2O       2.22245    1.346910    1.135860   2.8945   75.00 -0.2373  0.0536  0.2909  1194.4464  0.169569 -440.228699 -440.219086 -440.218142 -440.262940  35.758 -1839.884626 -1851.627202 -1862.889106 -1704.866652
110851  gdb_110852                CC1CC2C(CO)C12C       2.12913    1.246210    1.086910   1.8734   86.00 -0.2397  0.0777  0.3174  1300.5274  0.204961 -388.262010 -388.252059 -388.251115 -388.296462  37.719 -2145.724982 -2159.922374 -2172.963266 -1991.347101
110852  gdb_110853                CC1CC2C(CO)C12O       2.17195    1.246960    1.091110   0.9350   78.52 -0.2415  0.0747  0.3162  1254.2565  0.181209 -424.185737 -424.176007 -424.175062 -424.220031  36.670 -1961.529756 -1974.088093 -1985.942366 -1820.167666
110853  gdb_110854                CC1CN2C(CO)C12C       2.20245    1.290600    1.099350   2.2068   82.10 -0.2300  0.0699  0.2999  1262.5892  0.193248 -404.301441 -404.291580 -404.290636 -404.335920  36.940 -2021.864118 -2035.228805 -2047.676701 -1873.880553
110854  gdb_110855                CC1OC2C(CO)C12C       2.19948    1.280590    1.086680   2.0328   78.96 -0.2326  0.0712  0.3038  1257.2793  0.180785 -424.182710 -424.172986 -424.172042 -424.217018  36.245 -1959.630286 -1972.192389 -1984.047289 -1818.276981
110855  gdb_110856                CC1OC2C(CO)C12O       2.23938    1.282230    1.090670   1.4589   71.61 -0.2325  0.0693  0.3018  1211.0603  0.157110 -460.104344 -460.094923 -460.093979 -460.138338  35.127 -1774.121683 -1785.096188 -1795.765096 -1645.686278
110856  gdb_110857                CCC1C2CC(C)C12C       2.10812    1.243540    1.083780   0.2290   93.49 -0.2374  0.0849  0.3223  1358.7250  0.228264 -352.340486 -352.330280 -352.329336 -352.375112  39.028 -2331.302612 -2347.117721 -2361.344605 -2163.918978
110857  gdb_110858                CCC1C2CC(C)C12O       2.14946    1.243650    1.087490   1.2287   85.89 -0.2371  0.0792  0.3164  1312.9709  0.204509 -388.264457 -388.254468 -388.253524 -388.298933  37.995 -2147.260497 -2161.434043 -2174.474935 -1992.897675
110858  gdb_110859                CCC1C2CC(O)C12C       2.15448    1.298200    1.132900   1.3529   86.37 -0.2418  0.0734  0.3152  1280.7533  0.204607 -388.269035 -388.259078 -388.258134 -388.303539  37.809 -2150.133233 -2164.326859 -2177.367751 -1995.787982
110859  gdb_110860                CCC1C2CC(O)C12O       2.18928    1.300820    1.136050   0.9721   78.74 -0.2460  0.0726  0.3186  1234.6621  0.181096 -424.192601 -424.182954 -424.182010 -424.226766  36.640 -1965.836977 -1978.447398 -1990.302298 -1824.393939
110860  gdb_110861                CCC1C2OC(C)C12C       2.17616    1.277040    1.083190   1.6443   86.47 -0.2264  0.0828  0.3092  1315.8355  0.204071 -388.261378 -388.251398 -388.250454 -388.295882  37.541 -2145.328397 -2159.507590 -2172.548482 -1990.983146
110861  gdb_110862                CCC1C2OC(C)C12O       2.21788    1.278280    1.094940   1.1218   79.20 -0.2214  0.0645  0.2858  1266.9179  0.180487 -424.183475 -424.173873 -424.172929 -424.217597  36.286 -1960.110330 -1972.748989 -1984.603889 -1818.640309
110862  gdb_110863                CCC1N2CC(O)C12C       2.22655    1.341840    1.145980   1.7499   82.60 -0.2246  0.0614  0.2860  1242.5699  0.192993 -404.308035 -404.298213 -404.297269 -404.342291  37.028 -2026.001913 -2039.391072 -2051.838968 -1877.878413
110863  gdb_110864                CCN1C2CC(O)C12C       2.17201    1.363490    1.184920   2.0774   83.35 -0.2249  0.0689  0.2938  1228.8311  0.192450 -404.306395 -404.296554 -404.295610 -404.340841  37.116 -2024.972798 -2038.350035 -2050.797931 -1876.968525
110864  gdb_110865                COC1C2CC(C)C12C       1.93599    1.465430    1.321520   1.1739   86.18 -0.2310  0.0787  0.3097  1199.7017  0.204358 -388.258534 -388.248625 -388.247681 -388.292758  37.312 -2143.543761 -2157.767508 -2170.808400 -1989.022807
110865  gdb_110866                COC1C2CC(C)C12O       2.16316    1.403640    1.204610   1.2038   79.03 -0.2356  0.0796  0.3152  1190.9339  0.180481 -424.183028 -424.173257 -424.172312 -424.217270  36.339 -1959.829834 -1972.362443 -1984.216716 -1818.435113
110866  gdb_110867                COC1C2CC(O)C12C       2.00565    1.518990    1.363270   1.9621   78.67 -0.2420  0.0749  0.3169  1133.8103  0.181400 -424.188922 -424.179455 -424.178511 -424.222900  35.593 -1963.528372 -1976.251744 -1988.106644 -1821.967989
110867  gdb_110868                COC1C2CC(O)C12O       2.04027    1.523980    1.362300   1.9502   71.15 -0.2327  0.0670  0.2997  1090.9929  0.157668 -460.110791 -460.101586 -460.100642 -460.144512  34.526 -1778.167233 -1789.277280 -1799.946188 -1649.560519
110868  gdb_110869                COC1C2OC(C)C12C       2.19942    1.470070    1.229910   1.4609   79.42 -0.2229  0.0768  0.2997  1176.0256  0.180019 -424.176604 -424.166846 -424.165902 -424.210990  35.876 -1955.798716 -1968.339483 -1980.194383 -1814.494357
110869  gdb_110870                COC1C2OC(C)C12O       2.21990    1.476490    1.235210   1.6342   71.96 -0.2237  0.0719  0.2956  1130.2013  0.156263 -460.098184 -460.088667 -460.087723 -460.132387  34.817 -1770.256227 -1781.170491 -1791.839399 -1641.951972
110870  gdb_110871                OCC1C2CC(O)C12O       2.21324    1.317110    1.148820   2.0539   71.80 -0.2484  0.0697  0.3180  1173.3807  0.157643 -460.112474 -460.103021 -460.102076 -460.146697  35.359 -1779.223331 -1790.177755 -1800.846036 -1650.931626
110871  gdb_110872                CC1CC2C(CO)C2C1       2.55724    1.143820    1.023310   1.9766   84.54 -0.2523  0.0708  0.3231  1318.8122  0.207150 -388.287054 -388.277866 -388.276921 -388.321276  35.555 -2161.440318 -2176.116498 -2189.156763 -2006.918109
110872  gdb_110873                CC1CC2C(CO)C2O1       2.35596    1.493980    1.198300   2.9860   77.36 -0.2455  0.0722  0.3176  1142.2372  0.183528 -424.212322 -424.203659 -424.202715 -424.245984  33.472 -1978.212082 -1991.439972 -2003.294872 -1836.453407
110873  gdb_110874                CC1CC2C(CO)N2C1       2.60281    1.189170    1.049860   2.0793   81.09 -0.2254  0.0661  0.2915  1274.2749  0.195345 -404.323367 -404.314316 -404.313372 -404.357408  34.736 -2035.622881 -2049.495850 -2061.943746 -1887.364467
110874  gdb_110875                CC1OC2C(CO)C2O1       2.47685    1.530080    1.253740   2.3805   70.46 -0.2465  0.0775  0.3240  1080.8820  0.159200 -460.137178 -460.128758 -460.127814 -460.170457  32.061 -1794.725313 -1806.327955 -1816.996863 -1665.841240
110875  gdb_110876                CCC1C2CC(C)CC12       2.54396    1.126460    1.011690   0.1825   92.08 -0.2534  0.0769  0.3303  1385.1052  0.230248 -352.366055 -352.356578 -352.355633 -352.400533  36.936 -2347.347389 -2363.619953 -2377.846209 -2179.870885
110876  gdb_110877                CCC1C2CC(C)OC12       2.57806    1.223600    1.063860   1.3031   85.55 -0.2318  0.0831  0.3149  1299.4926  0.206039 -388.290706 -388.281435 -388.280490 -388.325085  35.460 -2163.731981 -2178.356078 -2191.396342 -2009.308291
110877  gdb_110878                CCC1C2CC(O)CC12       2.25053    1.375850    1.152450   1.5571   84.78 -0.2529  0.0705  0.3234  1228.6527  0.207085 -388.291674 -388.282502 -388.281558 -388.325623  35.536 -2164.339409 -2179.025630 -2192.066522 -2009.645891
110878  gdb_110879                CCC1C2CC(O)CN12       2.29344    1.397510    1.168470   1.3393   81.23 -0.2138  0.0686  0.2824  1198.8407  0.195268 -404.328543 -404.319510 -404.318565 -404.362346  34.726 -2038.870867 -2052.755131 -2065.202400 -1890.463106
110879  gdb_110880                CCC1C2OC(C)OC12       2.61119    1.322760    1.144680   0.7884   78.39 -0.2439  0.0873  0.3312  1205.8219  0.181885 -424.215286 -424.206298 -424.205354 -424.249375  33.902 -1980.072019 -1993.095968 -2004.950868 -1838.581290
110880  gdb_110881                CCN1C2CC(O)CC12       2.33926    1.393870    1.184190   2.1326   81.74 -0.2144  0.0699  0.2843  1189.3409  0.195100 -404.327835 -404.318835 -404.317891 -404.361551  34.749 -2038.426591 -2052.331563 -2064.779459 -1889.964237
110881  gdb_110882                COC1C2CC(C)CC12       2.60404    1.227710    1.094130   1.0275   85.38 -0.2368  0.0789  0.3157  1277.0825  0.206401 -388.282473 -388.273292 -388.272348 -388.316473  35.203 -2158.565699 -2173.246272 -2186.287164 -2003.904183
110882  gdb_110883                COC1C2CC(C)OC12       2.42088    1.503750    1.240100   0.7583   78.33 -0.2226  0.0801  0.3027  1135.5406  0.182275 -424.204296 -424.195341 -424.194397 -424.238323  33.645 -1973.175695 -1986.220352 -1998.075252 -1831.646060
110883  gdb_110884                COC1C2CC(O)CC12       2.30375    1.596690    1.301640   2.7218   77.77 -0.2385  0.0684  0.3070  1095.9730  0.183880 -424.212891 -424.204358 -424.203414 -424.245946  33.176 -1978.569135 -1991.878601 -2003.733501 -1836.429561
110884  gdb_110885                COC1C2OC(C)OC12       2.57076    1.518060    1.271480   1.4965   71.58 -0.2348  0.0770  0.3118  1086.7643  0.157860 -460.123995 -460.115271 -460.114327 -460.157712  32.182 -1786.452862 -1797.864741 -1808.533649 -1657.843637
110885  gdb_110886                OCC1C2CC(O)CC12       2.29141    1.369880    1.155930   3.0380   77.32 -0.2449  0.0638  0.3087  1175.7995  0.183807 -424.212630 -424.203693 -424.202749 -424.246405  34.281 -1978.405355 -1991.461307 -2003.316207 -1836.717588
110886  gdb_110887                OCC1C2CC(O)CN12       2.31923    1.422250    1.184720   2.5246   74.14 -0.2180  0.0656  0.2835  1137.9244  0.171770 -440.246736 -440.237839 -440.236895 -440.280863  33.499 -1851.203006 -1863.394878 -1874.656782 -1716.113496
110887  gdb_110888               CCC1C2CC(C2)C1=O       2.82579    1.402220    1.135820   2.9201   82.28 -0.2288 -0.0050  0.2238  1168.7132  0.184079 -387.106283 -387.098071 -387.097126 -387.139088  32.233 -2048.347508 -2061.859032 -2073.713305 -1906.307081
110888  gdb_110889               CCC1C2CC(O2)C1=O       2.87721    1.437130    1.153100   2.7521   74.91 -0.2292 -0.0201  0.2091  1123.2029  0.159664 -423.021735 -423.013650 -423.012706 -423.054514  31.012 -1858.959644 -1870.773129 -1881.442037 -1730.017840
110889  gdb_110890               CCC1N2CC(C2)C1=O       2.52033    1.509170    1.134520   1.9100   78.74 -0.2169 -0.0116  0.2053  1148.7795  0.172423 -403.132698 -403.124617 -403.123672 -403.165485  31.395 -1916.318987 -1929.023534 -1940.284811 -1780.644639
110890  gdb_110891               CCN1C2CC(C2)C1=O       2.60475    1.478380    1.152690   3.6648   79.96 -0.2277  0.0298  0.2575  1149.3219  0.172557 -403.163067 -403.154825 -403.153881 -403.196655  31.408 -1935.375808 -1947.979326 -1959.241230 -1800.204094
110891  gdb_110892               COC1C2CC(C2)C1=O       2.83311    1.521020    1.206430   2.2834   75.89 -0.2196 -0.0129  0.2066  1085.7916  0.160174 -423.019309 -423.011304 -423.010360 -423.051931  30.668 -1857.437308 -1869.300993 -1879.969901 -1728.396984
110892  gdb_110893               COC1C2CC(N2)C1=O       2.87069    1.517950    1.202400   3.1933   72.39 -0.2180 -0.0201  0.1980  1072.8649  0.148353 -439.047353 -439.039388 -439.038444 -439.080029  30.115 -1726.430999 -1737.430604 -1747.506516 -1603.801935
110893  gdb_110894               COC1C2CC(O2)C1=O       2.90372    1.529530    1.208340   2.7849   68.52 -0.2218 -0.0294  0.1924  1053.0302  0.135529 -458.929648 -458.921728 -458.920783 -458.962355  29.503 -1664.840990 -1674.980281 -1684.462569 -1548.968943
110894  gdb_110895               OCC1C2CC(C2)C1=O       2.97005    1.430200    1.168070   3.9371   74.86 -0.2438 -0.0188  0.2250  1094.1055  0.161419 -423.030440 -423.022835 -423.021890 -423.062493  30.252 -1864.422110 -1876.536799 -1887.205080 -1735.024734
110895  gdb_110896               OCC1C2CC(O2)C1=O       3.03107    1.456180    1.181200   3.5894   67.58 -0.2428 -0.0328  0.2100  1052.9773  0.136876 -458.944740 -458.937198 -458.936254 -458.976861  29.176 -1674.311356 -1684.687845 -1694.170761 -1558.071589
110896  gdb_110897               OCC1N2CC(C2)C1=O       2.53722    1.554010    1.153820   3.2387   71.48 -0.2288 -0.0208  0.2080  1080.8028  0.149551 -439.054665 -439.047057 -439.046113 -439.086979  29.643 -1731.019345 -1742.242970 -1752.318882 -1608.163122
110897  gdb_110898                CC1C2CC(C2)C1CO       2.70564    1.364410    1.126190   1.2704   84.77 -0.2605  0.0755  0.3360  1192.9257  0.207854 -388.276999 -388.268392 -388.267448 -388.309768  34.532 -2155.130715 -2170.171478 -2183.212370 -1999.696735
110898  gdb_110899                CC1C2CC(O2)C1CO       2.39704    1.515930    1.133150   1.2617   77.41 -0.2427  0.0756  0.3183  1153.9569  0.183496 -424.200348 -424.191820 -424.190876 -424.233271  33.301 -1970.698290 -1984.010893 -1995.865793 -1828.475885
110899  gdb_110900                CCC1C2CC(C2)C1C       2.30474    1.445480    1.091770   0.0523   91.86 -0.2870  0.0859  0.3729  1267.7341  0.231176 -352.355378 -352.346472 -352.345528 -352.388595  35.863 -2340.647476 -2357.278347 -2371.505231 -2172.379682
110900  gdb_110901                CCC1C2CC(C2)C1O       2.76197    1.363540    1.138670   1.5601   84.60 -0.2515  0.0668  0.3183  1198.8198  0.207648 -388.283412 -388.274792 -388.273848 -388.316229  34.661 -2159.154930 -2174.187536 -2187.228428 -2003.751071
110901  gdb_110902                CCC1C2CC(O2)C1C       2.38293    1.473160    1.112040   1.5771   84.59 -0.2418  0.0832  0.3250  1220.6573  0.206924 -388.278485 -388.269726 -388.268782 -388.311653  34.561 -2156.063193 -2171.008575 -2184.049467 -2000.879590
110902  gdb_110903                CCC1C2CC(O2)C1O       2.90767    1.384920    1.162550   1.8926   77.32 -0.2437  0.0767  0.3204  1149.1316  0.183789 -424.207424 -424.199153 -424.198209 -424.240058  32.905 -1975.138543 -1988.612417 -2000.467317 -1832.734788
110903  gdb_110904                COC1C2CC(C2)C1C       2.66476    1.446250    1.170220   0.9319   85.53 -0.2402  0.0840  0.3242  1178.4329  0.207144 -388.273643 -388.264889 -388.263944 -388.306816  34.276 -2153.024795 -2167.973314 -2181.013579 -1997.844329
110904  gdb_110905                COC1C2CC(C2)C1O       2.86594    1.456380    1.210970   1.6344   78.12 -0.2457  0.0813  0.3270  1115.0662  0.184312 -424.203697 -424.195525 -424.194580 -424.236234  32.499 -1972.799817 -1986.335814 -1998.190086 -1830.335194
110905  gdb_110906                COC1C2CC(O2)C1C       2.49880    1.564910    1.183350   2.2534   78.39 -0.2351  0.0836  0.3186  1136.0149  0.182721 -424.193781 -424.185149 -424.184205 -424.227026  32.983 -1966.577438 -1979.824780 -1991.679681 -1824.557091
110906  gdb_110907                COC1C2CC(O2)C1O       2.98939    1.483270    1.234160   2.3781   70.88 -0.2352  0.0746  0.3098  1068.3518  0.159677 -460.122997 -460.114884 -460.113940 -460.155480  31.456 -1785.826608 -1797.621895 -1808.290803 -1656.443037
110907  gdb_110908                OCC1C2CC(C2)C1O       2.94500    1.403280    1.183690   2.1843   77.68 -0.2484  0.0617  0.3102  1116.4697  0.185203 -424.209017 -424.201085 -424.200141 -424.241066  32.461 -1976.138165 -1989.824764 -2001.679664 -1833.367317
110908  gdb_110909                OCC1C2CC(O2)C1O       3.03774    1.424040    1.197700   2.7549   69.77 -0.2500  0.0663  0.3163  1072.1072  0.161358 -460.132053 -460.124431 -460.123487 -460.163994  30.740 -1791.509330 -1803.612723 -1814.281631 -1661.785649
110909  gdb_110910               CCC1C2C(CN12)C=O       4.25307    0.861720    0.842870   2.4622   80.32 -0.2416 -0.0273  0.2143  1449.1827  0.170160 -403.109131 -403.100133 -403.099189 -403.143526  33.086 -1901.530483 -1913.659604 -1924.921508 -1766.865169
110910  gdb_110911               CCC1C2CC(C=O)C12       2.23836    1.386190    1.063880   2.5439   82.55 -0.2400 -0.0197  0.2204  1237.0484  0.181616 -387.070627 -387.061481 -387.060537 -387.105019  33.963 -2025.973047 -2038.898478 -2050.753378 -1884.928477
110911  gdb_110912               CCC1C2CC(C=O)N12       2.23765    1.473090    1.097170   3.1720   79.09 -0.2334 -0.0266  0.2067  1190.8616  0.169900 -403.105957 -403.096998 -403.096054 -403.139928  33.156 -1899.538769 -1911.692363 -1922.954267 -1764.607391
110912  gdb_110913               CCC1C2CN(C=O)C12       2.25638    1.396390    1.036200   4.0655   80.58 -0.2329  0.0244  0.2574  1228.7284  0.170921 -403.137396 -403.128497 -403.127553 -403.171705  32.833 -1919.267024 -1931.458269 -1942.720173 -1784.547745
110913  gdb_110914               CCC1C2OC(C=O)C12       2.35659    1.397870    1.075070   3.5883   76.04 -0.2475 -0.0284  0.2191  1194.8839  0.157414 -422.985302 -422.976452 -422.975507 -423.019286  32.449 -1836.097609 -1847.431049 -1858.099330 -1707.911953
110914  gdb_110915               CCN1C2CC(C=O)C12       2.32727    1.427040    1.099090   2.7959   79.60 -0.2377 -0.0251  0.2125  1189.9987  0.169422 -403.106798 -403.097735 -403.096791 -403.141386  33.189 -1900.066504 -1912.154837 -1923.416741 -1765.522299
110915  gdb_110916               COC1C2CC(C=O)C12       2.64236    1.228450    1.018430   4.1612   76.45 -0.2314 -0.0165  0.2150  1233.6038  0.158015 -422.987736 -422.978792 -422.977847 -423.022132  32.354 -1837.624966 -1848.899420 -1859.567701 -1709.697844
110916  gdb_110917               COC1C2CN(C=O)C12       2.57827    1.383330    1.130770   4.6820   73.74 -0.2342  0.0264  0.2606  1139.3767  0.147012 -439.050918 -439.042333 -439.041389 -439.084736  31.065 -1728.668068 -1739.278618 -1749.354530 -1606.755620
110917  gdb_110918               COC1C2NC(C=O)C12       2.43114    1.458350    1.170160   4.1083   72.38 -0.2253 -0.0140  0.2113  1114.3098  0.146198 -439.020035 -439.011241 -439.010297 -439.054427  31.712 -1709.288708 -1719.768108 -1729.844020 -1587.736449
110918  gdb_110919               COC1C2OC(C=O)C12       2.42623    1.512400    1.197570   3.4508   68.72 -0.2417 -0.0214  0.2203  1081.6613  0.133401 -458.901177 -458.892520 -458.891575 -458.935313  30.825 -1646.975182 -1656.651998 -1666.134286 -1531.999845
110919  gdb_110920               OCC1C2C(CN12)C=O       4.10618    0.900920    0.878160   2.6716   72.93 -0.2486 -0.0300  0.2186  1349.7420  0.146874 -439.028185 -439.019438 -439.018493 -439.062416  31.721 -1714.402906 -1724.911799 -1734.987084 -1592.749619
110920  gdb_110921               OCC1C2CC(C=O)C12       2.07342    1.814110    1.170910   4.2156   75.37 -0.2427 -0.0378  0.2049  1086.2889  0.159459 -422.997032 -422.988722 -422.987778 -423.029875  31.829 -1843.458290 -1855.130585 -1865.799493 -1714.556646
110921  gdb_110922               OCC1C2CC(C=O)N12       2.26405    1.494850    1.109640   2.2610   71.95 -0.2392 -0.0316  0.2076  1130.6781  0.146562 -439.025032 -439.016309 -439.015365 -439.058781  31.905 -1712.424370 -1722.948324 -1733.024236 -1590.468624
110922  gdb_110923               OCC1C2CN(C=O)C12       2.18619    1.598320    1.118960   3.5221   73.11 -0.2345  0.0238  0.2583  1114.3978  0.147628 -439.056774 -439.048155 -439.047211 -439.091049  31.411 -1732.342761 -1742.931975 -1753.007887 -1610.717084
110923  gdb_110924               OCC1C2OC(C=O)C12       2.38658    1.404030    1.082500   3.8341   68.64 -0.2525 -0.0352  0.2174  1137.5171  0.134163 -458.905894 -458.897307 -458.896363 -458.939648  31.162 -1649.935142 -1659.655883 -1669.138799 -1534.720097
110924  gdb_110925                CCC1C2C(CN12)OC       4.00561    0.883340    0.850880   2.2683   82.93 -0.2212  0.0806  0.3018  1494.2916  0.193234 -404.288436 -404.278886 -404.277941 -404.323129  35.337 -2013.703364 -2027.263206 -2039.710474 -1865.854086
110925  gdb_110926                CCC1C2C(CO)CN12       2.70469    1.038120    0.909270   2.7417   82.15 -0.2237  0.0688  0.2925  1405.3716  0.194069 -404.292004 -404.282384 -404.281440 -404.326951  35.691 -2015.942316 -2029.458232 -2041.906128 -1868.252425
110926  gdb_110927                CCC1C2CC(CC)C12       2.55128    1.028880    0.890000   0.1714   93.04 -0.2443  0.0830  0.3274  1502.2287  0.229102 -352.334204 -352.324276 -352.323332 -352.369209  37.830 -2327.360600 -2343.350157 -2357.577041 -2160.214793
110927  gdb_110928                CCC1C2CC(CO)C12       2.61529    1.025770    0.888220   1.2037   86.01 -0.2464  0.0766  0.3230  1445.4220  0.205701 -388.254713 -388.244992 -388.244048 -388.289626  36.540 -2141.146049 -2155.487767 -2168.528659 -1987.057449
110928  gdb_110929                CCC1C2CC(CO)N12       2.41416    1.177240    0.975340   2.7197   82.03 -0.2320  0.0673  0.2993  1337.4391  0.194376 -404.293631 -404.284178 -404.283234 -404.328293  35.528 -2016.963273 -2030.583983 -2043.031880 -1869.094542
110929  gdb_110930                CCC1C2CC(OC)C12       2.50461    1.160960    0.979320   1.0962   86.32 -0.2428  0.0811  0.3239  1367.0117  0.205271 -388.254464 -388.244820 -388.243876 -388.289211  36.081 -2140.989799 -2155.379836 -2168.420728 -1986.797033
110930  gdb_110931                CCC1C2OC(CC)C12       2.60043    1.073550    0.923530   1.4933   85.95 -0.2306  0.0755  0.3061  1433.1358  0.204962 -388.254941 -388.245240 -388.244296 -388.289891  36.311 -2141.289121 -2155.643390 -2168.684282 -1987.223739
110931  gdb_110932                CCC1C2OC(CO)C12       2.65275    1.095420    0.937590   2.4358   78.66 -0.2416  0.0640  0.3055  1359.2560  0.181884 -424.176593 -424.167278 -424.166334 -424.211211  34.760 -1955.791813 -1968.610567 -1980.465467 -1814.633036
110932  gdb_110933                CCC1CC2C(CO)C12       2.58899    1.032450    0.889610   1.2212   85.97 -0.2478  0.0749  0.3227  1442.9603  0.205663 -388.253763 -388.244067 -388.243123 -388.288569  36.541 -2140.549916 -2154.907322 -2167.948214 -1986.394172
110933  gdb_110934                CCC1CC2C(CO)N12       2.58692    1.076550    0.911200   0.3761   82.13 -0.2259  0.0684  0.2944  1396.5882  0.193974 -404.291193 -404.281610 -404.280666 -404.325888  35.805 -2015.433406 -2028.972540 -2041.420436 -1867.585383
110934  gdb_110935                CCC1CC2C(OC)C12       2.25507    1.314010    0.994820   1.0706   85.94 -0.2369  0.0799  0.3167  1326.7561  0.205175 -388.252268 -388.242614 -388.241670 -388.286838  36.122 -2139.611790 -2153.995551 -2167.036443 -1985.307954
110935  gdb_110936                CCC1CN2C(CO)C12       2.66684    1.045360    0.911130   2.1741   81.72 -0.2329  0.0686  0.3014  1403.2193  0.194271 -404.292588 -404.283056 -404.282112 -404.327405  35.596 -2016.308781 -2029.879918 -2042.327814 -1868.537314
110936  gdb_110937                CCC1OC2C(CO)C12       2.66320    1.066570    0.924190   1.8716   78.49 -0.2375  0.0664  0.3039  1374.7861  0.181674 -424.176166 -424.166726 -424.165782 -424.210933  35.010 -1955.523867 -1968.264182 -1980.119082 -1814.458589
110937  gdb_110938                CCC1OC2C(OC)C12       2.50306    1.287610    1.073780   1.3304   78.92 -0.2275  0.0744  0.3019  1253.7681  0.181036 -424.170395 -424.160985 -424.160041 -424.204926  34.575 -1951.902513 -1964.661653 -1976.516553 -1810.689142
110938  gdb_110939                CCN1C2CC(CO)C12       2.76894    1.041830    0.910100   1.2832   83.13 -0.2290  0.0731  0.3021  1399.4392  0.193575 -404.290803 -404.281222 -404.280277 -404.325617  35.748 -2015.188678 -2028.729067 -2041.176335 -1867.415328
110939  gdb_110940                CCN1C2CC(OC)C12       2.65556    1.175500    1.003410   1.9027   83.30 -0.2276  0.0788  0.3064  1324.2417  0.193130 -404.289676 -404.280164 -404.279220 -404.324350  35.311 -2014.481475 -2028.065162 -2040.513058 -1866.620274
110940  gdb_110941                COC1C2CC(CO)C12       2.53892    1.179390    0.997220   2.7385   78.57 -0.2413  0.0717  0.3130  1294.6337  0.181951 -424.174280 -424.164873 -424.163929 -424.208716  34.818 -1954.340385 -1967.101408 -1978.956308 -1813.067401
110941  gdb_110942                COC1C2CC(OC)C12       2.25971    1.510600    1.100570   1.1361   79.40 -0.2416  0.0789  0.3205  1198.8771  0.181492 -424.170842 -424.161532 -424.160588 -424.205014  34.314 -1952.183009 -1965.004900 -1976.859800 -1810.744363
110942  gdb_110943                COC1C2OC(CO)C12       2.54502    1.293680    1.079170   2.8555   71.54 -0.2364  0.0595  0.2959  1196.2599  0.157943 -460.091865 -460.082794 -460.081850 -460.126215  33.071 -1766.290998 -1777.485131 -1788.154039 -1638.078987
110943  gdb_110944                COC1CC2C(CO)C12       2.53962    1.172240    0.985300   1.3643   79.29 -0.2451  0.0761  0.3211  1306.2444  0.181845 -424.174556 -424.165103 -424.164159 -424.209356  34.801 -1954.513577 -1967.245735 -1979.100635 -1813.469007
110944  gdb_110945                COC1CN2C(CO)C12       2.61385    1.180230    0.994410   2.7185   75.18 -0.2383  0.0610  0.2993  1277.5339  0.170321 -440.211442 -440.202178 -440.201234 -440.245961  33.918 -1829.055703 -1841.017280 -1852.279184 -1694.212177
110945  gdb_110946                OCC1C2C(CO)CN12       1.95684    1.793280    1.153580   3.3016   73.64 -0.2310  0.0414  0.2724  1115.4154  0.172068 -440.214704 -440.205989 -440.205045 -440.248049  33.333 -1831.102637 -1843.408716 -1854.670620 -1695.522415
110946  gdb_110947                OCC1C2CC(CO)C12       2.65851    1.022550    0.888970   0.9614   78.59 -0.2472  0.0703  0.3174  1386.4147  0.182393 -424.176056 -424.166598 -424.165654 -424.210808  35.212 -1955.454841 -1968.183861 -1980.038761 -1814.380150
110947  gdb_110948                OCC1C2CC(CO)N12       2.64363    1.077020    0.907300   0.9561   75.05 -0.2293  0.0600  0.2893  1340.3633  0.170450 -440.210409 -440.201022 -440.200077 -440.245024  34.544 -1828.407486 -1840.291879 -1851.553156 -1693.624201
110948  gdb_110949                OCC1C2OC(CO)C12       2.68984    1.092680    0.939290   2.0363   71.27 -0.2482  0.0540  0.3022  1300.9283  0.158670 -460.097318 -460.088302 -460.087358 -460.131592  33.425 -1769.712804 -1780.941451 -1791.610359 -1641.453102
110949  gdb_110950               CC12CC(C1CO)C2=O       2.76263    1.268750    1.105570   4.1053   76.56 -0.2333  0.0150  0.2483  1169.6257  0.158163 -422.988882 -422.979827 -422.978883 -423.022753  33.603 -1838.344091 -1849.548892 -1860.217800 -1710.087527
110950  gdb_110951               CC12NC(C1CO)C2=O       2.80896    1.211220    1.018420   1.6135   73.50 -0.2471  0.0007  0.2478  1208.6541  0.146707 -439.027287 -439.018329 -439.017384 -439.061109  32.937 -1713.839403 -1724.215892 -1734.291176 -1591.929465
110951  gdb_110952               CC12OC(C1CO)C2=O       2.84236    1.220180    1.023060   1.6621   69.59 -0.2560 -0.0122  0.2438  1190.0640  0.133265 -458.901670 -458.892687 -458.891742 -458.935547  32.651 -1647.284544 -1656.756792 -1666.239080 -1532.146682
110952  gdb_110953               CCC1C2CC1(C)C2=O       2.62512    1.212000    1.033450   3.1657   83.70 -0.2323  0.0155  0.2478  1280.5973  0.181519 -387.069021 -387.059705 -387.058761 -387.103210  34.938 -2024.965268 -2037.784022 -2049.638922 -1883.793313
110953  gdb_110954               CCC1C2CC1(O)C2=O       2.73175    1.206880    1.042530   1.9203   76.28 -0.2399  0.0064  0.2463  1235.1040  0.157686 -422.994278 -422.985064 -422.984119 -423.028685  33.873 -1841.730130 -1852.835157 -1863.503437 -1713.809910
110954  gdb_110955               CCC1C2NC1(C)C2=O       2.76848    1.212470    1.019350   2.0663   80.82 -0.2407  0.0068  0.2475  1264.6415  0.169992 -403.107458 -403.098257 -403.097313 -403.141462  34.209 -1900.480660 -1912.482397 -1923.744301 -1765.569990
110955  gdb_110956               CCC1C2OC1(C)C2=O       2.80011    1.220560    1.023180   3.0088   76.80 -0.2494 -0.0060  0.2435  1246.5991  0.156592 -422.982263 -422.973037 -422.972093 -423.016347  33.909 -1834.190609 -1845.288106 -1855.957014 -1706.067704
110956  gdb_110957               CCN1C2CC1(C)C2=O       2.24172    1.397490    1.280890   2.0652   81.20 -0.2406  0.0082  0.2488  1158.3548  0.169130 -403.104323 -403.095078 -403.094134 -403.138320  34.421 -1898.513419 -1910.487546 -1921.749450 -1763.598357
110957  gdb_110958               COC1C2CC1(C)C2=O       2.77170    1.289570    1.088220   2.8410   76.95 -0.2344  0.0068  0.2412  1190.2657  0.157640 -422.986893 -422.977862 -422.976917 -423.020700  33.243 -1837.095976 -1848.315837 -1858.984117 -1708.799251
110958  gdb_110959               COC1C2CC1(O)C2=O       2.90183    1.282640    1.097590   1.9747   69.55 -0.2412 -0.0021  0.2391  1145.8366  0.133826 -458.910237 -458.901370 -458.900426 -458.944050  32.160 -1652.660413 -1662.205453 -1671.688369 -1537.482391
110959  gdb_110960               COC1C2NC1(C)C2=O       2.87935    1.285810    1.075100   1.8934   74.27 -0.2415 -0.0005  0.2410  1178.3981  0.145872 -439.018472 -439.009492 -439.008548 -439.052315  32.617 -1708.307911 -1718.670595 -1728.746507 -1586.411150
110960  gdb_110961               COC1C2OC1(C)C2=O       2.91292    1.288350    1.077440   3.0590   70.28 -0.2498 -0.0142  0.2356  1163.5649  0.132494 -458.892226 -458.883216 -458.882272 -458.926160  32.320 -1641.358349 -1650.813654 -1660.296570 -1526.256255
110961  gdb_110962               OCC1C2CC1(O)C2=O       2.84628    1.290240    1.136980   1.2235   68.76 -0.2457 -0.0013  0.2444  1111.9396  0.135066 -458.915690 -458.907134 -458.906190 -458.948995  32.060 -1656.082220 -1665.822414 -1675.305330 -1540.585423
110962  gdb_110963                CC12CC(C1O)C2CO       2.53472    1.229140    1.124760   1.2105   79.23 -0.2473  0.0698  0.3171  1215.0794  0.181575 -424.167651 -424.158217 -424.157273 -424.201668  35.976 -1950.180628 -1962.924708 -1974.779608 -1808.644718
110963  gdb_110964                CC12OC(C1O)C2CO       2.66674    1.246590    1.129710   2.6647   71.87 -0.2475  0.0620  0.3095  1171.4476  0.157453 -460.089375 -460.080316 -460.079371 -460.123139  34.245 -1764.728500 -1775.930164 -1786.598444 -1636.148769
110964  gdb_110965                CC1C2CC1(C)C2CO       2.43815    1.160950    1.033460   1.6600   86.56 -0.2548  0.0740  0.3288  1326.3721  0.205078 -388.240237 -388.230494 -388.229550 -388.274589  37.236 -2132.062229 -2146.390142 -2159.431034 -1977.621596
110965  gdb_110966                CC1C2CC1(O)C2CO       2.57930    1.237400    1.157140   3.1438   78.88 -0.2506  0.0623  0.3129  1207.1685  0.182072 -424.169903 -424.160667 -424.159722 -424.203601  35.649 -1951.593778 -1964.462105 -1976.316378 -1809.857693
110966  gdb_110967                CC1C2OC1(C)C2CO       2.58474    1.229250    1.125470   2.8758   79.44 -0.2304  0.0665  0.2969  1227.8624  0.180366 -424.159549 -424.149932 -424.148988 -424.193810  36.137 -1945.096550 -1957.725796 -1969.580696 -1803.713752
110967  gdb_110968                CC1N2CC1(C)C2CO       2.38051    1.270040    1.082940   2.9189   82.91 -0.2328  0.0713  0.3040  1262.5954  0.193809 -404.268826 -404.259321 -404.258377 -404.303070  36.140 -2001.397912 -2014.985992 -2027.433888 -1853.266883
110968  gdb_110969                CC1N2CC1(O)C2CO       2.43256    1.271330    1.088740   3.3394   75.74 -0.2496  0.0613  0.3110  1217.7866  0.170316 -440.198465 -440.189237 -440.188293 -440.232414  34.969 -1820.912519 -1832.896686 -1844.158590 -1685.711312
110969  gdb_110970                CCC1C2CC1(C)C2C       2.24712    1.217420    1.068960   0.2300   93.98 -0.2807  0.0950  0.3756  1360.6714  0.228433 -352.319939 -352.309938 -352.308994 -352.354560  38.485 -2318.409184 -2334.352933 -2348.579817 -2151.022413
110970  gdb_110971                CCC1C2CC1(C)C2O       2.28536    1.225860    1.080060   1.6075   86.32 -0.2465  0.0735  0.3199  1306.8229  0.204767 -388.248174 -388.238417 -388.237472 -388.282573  37.346 -2137.042768 -2151.361896 -2164.402160 -1982.631628
110971  gdb_110972                CCC1C2CC1(O)C2C       2.29072    1.225630    1.082850   1.1886   86.53 -0.2509  0.0805  0.3314  1311.8200  0.204907 -388.247778 -388.238049 -388.237104 -388.282107  37.328 -2136.794274 -2151.130972 -2164.171237 -1982.339209
110972  gdb_110973                CCC1C2CC1(O)C2O       2.34124    1.232480    1.083370   1.5057   78.75 -0.2419  0.0645  0.3064  1261.4461  0.181407 -424.175028 -424.165619 -424.164674 -424.209007  36.081 -1954.809762 -1967.569530 -1979.423802 -1813.250006
110973  gdb_110974                CCC1C2OC1(C)C2C       2.33147    1.242510    1.061920   1.8234   86.57 -0.2295  0.0911  0.3205  1323.2310  0.203684 -388.240221 -388.230329 -388.229385 -388.274647  37.505 -2132.052189 -2146.286603 -2159.327495 -1977.657992
110974  gdb_110975                CCC1C2OC1(C)C2O       2.37899    1.256130    1.084350   1.4820   79.37 -0.2338  0.0677  0.3015  1263.9836  0.180170 -424.167876 -424.158253 -424.157309 -424.202068  36.224 -1950.321817 -1962.947298 -1974.802198 -1808.895721
110975  gdb_110976                CCC1N2CC1(O)C2C       2.30299    1.284450    1.101750   1.5214   83.22 -0.2366  0.0731  0.3098  1270.5696  0.193475 -404.277549 -404.267950 -404.267006 -404.311854  36.483 -2006.871673 -2020.400767 -2032.848663 -1858.778922
110976  gdb_110977                CCN1C2CC1(C)C2O       2.16757    1.359440    1.267300   1.9211   84.24 -0.1968  0.0733  0.2700  1203.2156  0.192207 -404.273951 -404.264204 -404.263260 -404.308524  36.996 -2004.613896 -2018.050119 -2030.498015 -1856.689317
110977  gdb_110978                COC1C2CC1(C)C2C       2.33323    1.289230    1.134520   0.9446   87.24 -0.2446  0.0980  0.3425  1271.5164  0.204458 -388.240220 -388.230432 -388.229488 -388.274579  36.879 -2132.051561 -2146.351236 -2159.392128 -1977.615321
110978  gdb_110979                COC1C2CC1(C)C2O       2.37946    1.308510    1.162950   1.7643   79.92 -0.2418  0.0788  0.3206  1211.3517  0.181039 -424.168769 -424.159317 -424.158373 -424.202763  35.579 -1950.882183 -1963.614968 -1975.469868 -1809.331840
110979  gdb_110980                COC1C2CC1(C)N2C       3.01992    1.209400    1.034060   0.6412   84.39 -0.2108  0.0926  0.3034  1281.5484  0.192268 -404.266287 -404.256634 -404.255690 -404.300460  36.267 -1999.804667 -2013.299876 -2025.747772 -1851.629084
110980  gdb_110981                COC1C2CC1(O)C2C       2.41867    1.284920    1.144940   1.6243   79.61 -0.2486  0.0858  0.3345  1225.3938  0.181136 -424.167890 -424.158461 -424.157517 -424.201881  35.596 -1950.330602 -1963.077820 -1974.932720 -1808.778377
110981  gdb_110982                COC1C2CC1(O)C2O       2.45425    1.322670    1.260300   1.9416   72.28 -0.2408  0.0757  0.3165  1130.8352  0.157578 -460.094095 -460.084967 -460.084023 -460.127690  34.356 -1767.690343 -1778.848708 -1789.517616 -1639.004562
110982  gdb_110983                COC1C2NC1(C)C2O       2.38430    1.321040    1.156950   2.5568   76.90 -0.2331  0.0708  0.3039  1196.8882  0.169154 -440.200900 -440.191454 -440.190510 -440.235077  34.979 -1822.440503 -1834.287873 -1845.549777 -1687.382369
110983  gdb_110984                COC1C2OC1(C)C2C       2.38190    1.310890    1.125060   2.4919   80.04 -0.2289  0.0874  0.3162  1240.8368  0.179518 -424.152608 -424.142842 -424.141898 -424.187147  35.947 -1940.741010 -1953.276757 -1965.131657 -1799.532660
110984  gdb_110985                COC1C2OC1(C)C2O       2.42219    1.327370    1.150130   2.4410   72.89 -0.2327  0.0631  0.2958  1182.5084  0.156066 -460.080113 -460.070661 -460.069717 -460.114321  34.636 -1758.916512 -1769.871564 -1780.540472 -1630.615394
110985  gdb_110986                OCC1C2CC1(O)C2O       2.45182    1.279300    1.220690   1.1145   71.15 -0.2535  0.0571  0.3106  1137.5310  0.158705 -460.097504 -460.088656 -460.087712 -460.130786  34.263 -1769.829521 -1781.163589 -1791.832497 -1640.947330
110986  gdb_110987               CC12CC(C=C1)C2CO       2.48178    1.405200    1.198020   1.5525   82.45 -0.2242  0.0080  0.2323  1154.0588  0.182734 -387.053998 -387.045345 -387.044401 -387.087041  34.192 -2015.538200 -2028.772993 -2040.627893 -1873.647120
110987  gdb_110988               CC12OC(C=C1)C2CO       2.61362    1.384670    1.199020   1.6020   74.58 -0.2372 -0.0064  0.2308  1121.5736  0.158224 -422.973092 -422.964548 -422.963603 -423.006215  33.038 -1828.435724 -1839.961182 -1850.629463 -1699.709783
110988  gdb_110989               CCC1C2CC1(C)C=C2       2.51172    1.403640    1.114610   0.3024   90.11 -0.2196  0.0200  0.2396  1231.0251  0.205960 -351.131535 -351.122645 -351.121701 -351.164705  35.554 -2200.526598 -2215.390404 -2228.431296 -2045.600274
110989  gdb_110990               CCC1C2CC1(O)C=C2       2.58342    1.410830    1.130220   1.0629   82.71 -0.2254  0.0145  0.2399  1182.0863  0.182344 -387.057585 -387.048935 -387.047990 -387.090587  34.431 -2017.789075 -2031.025750 -2042.880022 -1875.872267
110990  gdb_110991               CCC1C2OC1(C)C=C2       2.65283    1.427730    1.132100   1.6645   82.43 -0.2309  0.0052  0.2362  1184.0549  0.181613 -387.054671 -387.045961 -387.045017 -387.087687  34.286 -2015.960514 -2029.159538 -2041.014438 -1874.052491
110991  gdb_110992               COC1C2CC1(C)C=C2       2.57153    1.519240    1.191800   0.9564   83.98 -0.2233  0.0175  0.2408  1141.3310  0.182054 -387.052779 -387.044081 -387.043137 -387.085844  33.899 -2014.773267 -2027.979821 -2039.834721 -1872.895992
110992  gdb_110993               COC1C2CC1(O)C=C2       2.70466    1.524930    1.250480   0.9605   76.29 -0.2223  0.0137  0.2359  1073.9425  0.158700 -422.978412 -422.970079 -422.969135 -423.011094  32.613 -1831.774072 -1843.431934 -1854.100842 -1702.771399
110993  gdb_110994               COC1C2NC1(C)C=C2       2.62625    1.518550    1.197790   1.8333   80.52 -0.2133  0.0074  0.2208  1123.7680  0.170578 -403.090605 -403.081978 -403.081033 -403.123780  33.199 -1889.905251 -1902.267178 -1913.528455 -1754.474376
110994  gdb_110995               COC1C2OC1(C)C=C2       2.69882    1.527670    1.205270   2.4473   76.54 -0.2347  0.0036  0.2382  1102.8931  0.157518 -422.970658 -422.962090 -422.961146 -423.003791  32.658 -1826.908367 -1838.418765 -1849.087673 -1698.188701
110995  gdb_110996               OCC1C2CC1(O)C=C2       2.82427    1.483480    1.227690   3.0237   75.11 -0.2316  0.0062  0.2378  1066.8459  0.159689 -422.981223 -422.973139 -422.972194 -423.013456  32.579 -1833.538000 -1845.352112 -1856.020392 -1704.253576
110996  gdb_110997                CC12CC(CC1)C2CO       2.34221    1.376870    1.162700   1.5880   84.76 -0.2552  0.0675  0.3227  1206.5342  0.207278 -388.283998 -388.275122 -388.274178 -388.317289  35.211 -2159.522650 -2174.394614 -2187.435506 -2004.416231
110997  gdb_110998                CC12CC(CO1)C2CO       2.37956    1.532890    1.263230   1.4948   78.26 -0.2346  0.0725  0.3072  1109.6094  0.182928 -424.205558 -424.196878 -424.195933 -424.238597  33.860 -1973.967611 -1987.184834 -1999.039106 -1831.817998
110998  gdb_110999                CC12CC(OC1)C2CO       2.42996    1.390360    1.176630   1.6490   77.69 -0.2418  0.0675  0.3093  1163.3186  0.183045 -424.201979 -424.193262 -424.192318 -424.235273  33.854 -1971.721757 -1984.915761 -1996.770661 -1829.732158
110999  gdb_111000                CC12CCC(O1)C2CO       2.54567    1.426650    1.113750   1.4846   78.02 -0.2404  0.0761  0.3165  1175.6723  0.182702 -424.209630 -424.200846 -424.199902 -424.242787  34.093 -1976.522828 -1989.674789 -2001.529689 -1834.447260
111000  gdb_111001                CCC1C2CC1(C)CC2       2.37371    1.379100    1.085890   0.1435   92.42 -0.2732  0.0854  0.3585  1285.8559  0.230461 -352.361982 -352.352866 -352.351922 -352.395321  36.578 -2344.791545 -2361.290639 -2375.517523 -2176.600308
111001  gdb_111002                CCC1C2CC1(C)CO2       2.43921    1.389050    1.094320   1.8396   85.21 -0.2313  0.0783  0.3097  1242.8986  0.206249 -388.278027 -388.269082 -388.268138 -388.311399  35.201 -2155.775794 -2170.604459 -2183.645351 -2000.720203
111002  gdb_111003                CCC1C2CC1(C)OC2       2.52608    1.364210    1.099950   1.5614   85.42 -0.2297  0.0882  0.3179  1241.7100  0.206133 -388.281844 -388.272913 -388.271969 -388.315144  35.257 -2158.170996 -2173.008446 -2186.049338 -2003.070224
111003  gdb_111004                CCC1C2CC1(O)CC2       2.44422    1.384560    1.100910   1.2015   85.07 -0.2494  0.0757  0.3251  1236.7363  0.206887 -388.288485 -388.279582 -388.278637 -388.321727  35.458 -2162.338283 -2177.193304 -2190.233568 -2007.201116
111004  gdb_111005                CCC1C2CC1(O)CO2       2.50729    1.394310    1.108890   1.3954   77.94 -0.2369  0.0599  0.2967  1194.5137  0.182629 -424.202194 -424.193491 -424.192546 -424.235395  34.073 -1971.856671 -1985.059461 -1996.913733 -1829.808714
111005  gdb_111006                CCC1C2CCC1(C)O2       2.44961    1.360670    1.166550   1.7175   84.67 -0.2378  0.0828  0.3206  1224.3294  0.206085 -388.288815 -388.279771 -388.278827 -388.322409  35.379 -2162.545361 -2177.311903 -2190.352795 -2007.629077
111006  gdb_111007                COC1C2CC1(C)CC2       2.44611    1.492600    1.156670   0.9357   85.88 -0.2431  0.0894  0.3325  1194.3069  0.206519 -388.279890 -388.270970 -388.270026 -388.313061  34.981 -2156.944843 -2171.789196 -2184.830088 -2001.763123
111007  gdb_111008                COC1C2CC1(C)CO2       2.50806    1.502010    1.166120   1.1209   78.68 -0.2265  0.0777  0.3042  1152.2785  0.182262 -424.194921 -424.186165 -424.185220 -424.228127  33.615 -1967.292798 -1980.462330 -1992.316602 -1825.247978
111008  gdb_111009                COC1C2CC1(C)OC2       2.59385    1.480600    1.172050   1.9169   78.95 -0.2324  0.0887  0.3211  1150.2238  0.182154 -424.198533 -424.189815 -424.188871 -424.231639  33.655 -1969.559361 -1982.752737 -1994.607638 -1827.451790
111009  gdb_111010                COC1C2CC1(O)CC2       2.54675    1.493870    1.172940   2.1028   78.23 -0.2492  0.0867  0.3359  1144.2927  0.183365 -424.207845 -424.199343 -424.198399 -424.240687  33.521 -1975.402725 -1988.731643 -2000.586543 -1833.129492
111010  gdb_111011                COC1C2CC1(O)CO2       2.60614    1.500670    1.180670   2.2490   71.19 -0.2323  0.0661  0.2984  1104.2122  0.159058 -460.120489 -460.112146 -460.111202 -460.153357  32.181 -1784.252816 -1795.903775 -1806.572683 -1655.110836
111011  gdb_111012                COC1C2CCC1(C)O2       2.47250    1.478060    1.250220   1.5895   78.36 -0.2417  0.0813  0.3230  1136.6959  0.182156 -424.208317 -424.199455 -424.198510 -424.241765  33.757 -1975.698909 -1988.801924 -2000.656197 -1833.805946
111012  gdb_111013                OCC1C2CC1(O)CC2       2.48036    1.408610    1.111230   1.2634   78.03 -0.2508  0.0735  0.3243  1174.0219  0.183486 -424.208820 -424.200125 -424.199180 -424.241998  34.162 -1976.014546 -1989.222355 -2001.076628 -1833.952156
111013  gdb_111014                OCC1C2CC1(O)CO2       2.54802    1.423930    1.121270   2.5254   70.94 -0.2377  0.0583  0.2961  1129.8231  0.159205 -460.122027 -460.113544 -460.112600 -460.155166  32.753 -1785.217924 -1796.781033 -1807.449941 -1656.246000
111014  gdb_111015                OCC1N2CC1(O)CC2       2.54840    1.476580    1.144160   3.7457   74.09 -0.2354  0.0608  0.2961  1125.2803  0.172749 -440.240334 -440.232102 -440.231158 -440.272971  32.666 -1847.185693 -1859.794859 -1871.056763 -1711.161195
111015  gdb_111016               CCC1C2CC1(C2)C#C       2.48004    1.256070    0.981290   0.6430   90.83 -0.2540  0.0456  0.2996  1304.1723  0.182220 -349.878053 -349.869181 -349.868237 -349.911655  34.685 -2041.806982 -2054.904977 -2066.759877 -1900.522703
111016  gdb_111017               CCC1C2CC1(C2)C#N       2.50807    1.253980    0.984680   4.2423   85.00 -0.3015  0.0257  0.3272  1277.7362  0.172045 -365.985529 -365.977002 -365.976058 -366.019056  32.561 -1960.644968 -1973.070274 -1984.332178 -1825.691000
111017  gdb_111018               CCC1C2CC1(N2)C#N       2.59106    1.233090    0.982240   4.5376   81.33 -0.2580  0.0083  0.2662  1264.2104  0.160355 -382.016110 -382.007648 -382.006703 -382.049594  31.977 -1831.230649 -1842.807563 -1853.475843 -1702.627072
111018  gdb_111019               CCC1C2CC1(O2)C#C       2.66141    1.217620    0.979210   2.1501   83.22 -0.2382  0.0151  0.2533  1277.3008  0.157341 -385.787905 -385.779105 -385.778161 -385.821549  33.720 -1848.905068 -1860.270511 -1870.939419 -1720.762082
111019  gdb_111020               CCC1C2CC1(O2)C#N       2.68866    1.216400    0.982370   4.7101   77.50 -0.2617 -0.0069  0.2548  1251.5844  0.147020 -401.891486 -401.883031 -401.882087 -401.924961  31.696 -1765.298906 -1775.991660 -1786.067572 -1643.427246
111020  gdb_111021               CCC1N2CC1(C2)C#C       2.68286    1.231960    0.983980   1.2148   86.77 -0.2384  0.0365  0.2749  1280.9657  0.170537 -365.902668 -365.893855 -365.892911 -365.936463  33.887 -1908.648945 -1920.894783 -1932.156687 -1773.863149
111021  gdb_111022               CCC1N2CC1(C2)C#N       1.92641    1.683820    1.063830   2.3697   80.64 -0.2569  0.0155  0.2724  1184.0981  0.160321 -382.008535 -382.000085 -381.999141 -382.042016  31.862 -1826.477269 -1838.061712 -1848.730620 -1697.871809
111022  gdb_111023               CCN1C2CC1(C2)C#N       1.93125    1.808920    1.124200   4.0854   81.84 -0.2365  0.0086  0.2451  1143.1471  0.159517 -382.008867 -382.000456 -381.999511 -382.042016  32.182 -1826.685602 -1838.294518 -1848.962799 -1697.871809
111023  gdb_111024               CNC1C2CC1(N2)C#N       2.54316    1.292770    1.010920   5.1174   78.66 -0.2344  0.0084  0.2428  1220.9246  0.148851 -398.054534 -398.046106 -398.045162 -398.087993  31.515 -1706.737884 -1717.446952 -1727.522864 -1584.495993
111024  gdb_111025               CNC1C2CC1(O2)C#N       2.60392    1.276660    1.009250   5.3726   74.94 -0.2389 -0.0063  0.2326  1211.1081  0.135496 -417.929354 -417.920909 -417.919965 -417.962880  31.263 -1640.457246 -1650.267094 -1659.750010 -1524.994962
111025  gdb_111026               COC1C2CC1(C2)C#C       2.54605    1.351700    1.041710   1.5456   84.21 -0.2509  0.0464  0.2972  1214.1812  0.158183 -385.796687 -385.788030 -385.787086 -385.830124  33.067 -1854.415852 -1865.871029 -1876.539937 -1726.142972
111026  gdb_111027               COC1C2CC1(C2)C#N       2.02157    1.737850    1.115030   3.4161   78.19 -0.2658  0.0223  0.2881  1126.0967  0.148141 -401.905427 -401.897163 -401.896219 -401.938533  30.936 -1774.047009 -1784.859617 -1794.935529 -1651.943798
111027  gdb_111028               COC1C2CC1(N2)C#C       2.06174    1.694680    1.104870   1.8892   80.38 -0.2370  0.0255  0.2625  1137.1273  0.146628 -401.831173 -401.822612 -401.821667 -401.864461  32.407 -1727.451956 -1738.078193 -1748.153478 -1605.462951
111028  gdb_111029               COC1C2CC1(N2)C#N       2.08303    1.685130    1.107730   3.7657   74.83 -0.2602  0.0045  0.2647  1114.9743  0.136322 -417.936414 -417.928183 -417.927239 -417.969618  30.358 -1644.887459 -1654.831594 -1664.314510 -1529.223118
111029  gdb_111030               COC1C2CC1(O2)C#C       2.12532    1.652550    1.101310   1.9242   76.45 -0.2393  0.0108  0.2501  1127.1253  0.133424 -421.707007 -421.698443 -421.697499 -421.740380  32.075 -1661.807612 -1671.543414 -1681.026330 -1546.609510
111030  gdb_111031               COC1C2CC1(O2)C#N       2.15109    1.639600    1.103060   3.8011   70.98 -0.2632 -0.0110  0.2522  1105.9122  0.123034 -437.810416 -437.802181 -437.801236 -437.843682  30.074 -1578.093519 -1587.146591 -1596.035884 -1469.205647
111031  gdb_111032               OCC1C2CC1(C2)C#C       2.52565    1.261880    0.986660   1.0989   83.61 -0.2577  0.0426  0.3003  1244.8977  0.158731 -385.797323 -385.788636 -385.787692 -385.830905  33.428 -1854.814948 -1866.251299 -1876.920207 -1726.633057
111032  gdb_111033               OCC1C2CC1(C2)C#N       2.56697    1.259210    0.990920   3.5153   77.84 -0.2778  0.0230  0.3008  1217.3980  0.148557 -401.904509 -401.896183 -401.895239 -401.937952  31.291 -1773.470956 -1784.244658 -1794.320570 -1651.579215
111033  gdb_111034               OCC1C2CC1(N2)C#N       2.64931    1.238930    0.988510   4.1398   74.20 -0.2602  0.0059  0.2660  1203.5384  0.136817 -417.934760 -417.926483 -417.925539 -417.968255  30.719 -1643.849559 -1653.764829 -1663.247745 -1528.367823
111034  gdb_111035               OCC1C2CC1(O2)C#C       2.73272    1.221790    0.985150   3.1062   76.03 -0.2404  0.0129  0.2534  1216.2583  0.133823 -421.706458 -421.697849 -421.696904 -421.740091  32.450 -1661.463109 -1671.170674 -1680.652962 -1546.428160
111035  gdb_111036               OCC1C2CC1(O2)C#N       2.02999    1.679520    1.086150   5.8260   70.32 -0.2632 -0.0044  0.2587  1109.6555  0.123452 -437.809154 -437.800896 -437.799952 -437.842607  30.410 -1577.301602 -1586.340242 -1595.230162 -1468.531075
111036  gdb_111037               OCC1N2CC1(C2)C#C       2.83261    1.219020    0.988810   2.2020   79.33 -0.2515  0.0303  0.2818  1220.7058  0.147616 -401.823273 -401.814912 -401.813967 -401.856505  32.221 -1722.494635 -1733.246374 -1743.321658 -1600.470490
111037  gdb_111038               OCC1N2CC1(C2)C#N       2.82647    1.220070    0.989980   2.5434   73.81 -0.2691  0.0094  0.2785  1196.5571  0.137282 -417.928414 -417.920375 -417.919431 -417.961489  30.250 -1639.867387 -1649.932004 -1659.414920 -1524.122097
111038  gdb_111039               CCC1C2CC1(C2)C=O       2.53725    1.207790    0.980300   2.7871   84.53 -0.2436 -0.0269  0.2167  1304.2282  0.182043 -387.052787 -387.043819 -387.042874 -387.087148  33.574 -2014.778287 -2027.815414 -2039.669686 -1873.714264
111039  gdb_111040               CCC1C2CC1(O2)C=O       2.39062    1.304490    1.000620   2.3204   76.78 -0.2489 -0.0406  0.2083  1249.6939  0.156913 -422.963956 -422.954905 -422.953961 -422.999035  32.787 -1822.702802 -1833.910113 -1844.579021 -1695.204268
111040  gdb_111041               CCC1N2CC1(C2)C=O       1.94447    1.601590    1.071500   1.7809   80.28 -0.2257 -0.0369  0.1888  1203.5325  0.170366 -403.075495 -403.066593 -403.065649 -403.110035  32.840 -1880.423590 -1892.612952 -1903.874856 -1745.849265
111041  gdb_111042               CCN1C2CC1(C2)C=O       1.98781    1.672560    1.116510   2.2210   81.40 -0.2280 -0.0367  0.1913  1169.1501  0.169629 -403.078693 -403.069852 -403.068908 -403.112779  33.136 -1882.430364 -1894.658004 -1905.919908 -1747.571149
111042  gdb_111043               COC1C2CC1(C2)C=O       2.85637    1.211630    1.010290   3.3787   77.82 -0.2419 -0.0269  0.2150  1235.6404  0.158053 -422.971797 -422.963015 -422.962071 -423.006038  31.968 -1827.623100 -1838.999211 -1849.668119 -1699.598714
111043  gdb_111044               COC1C2CC1(N2)C=O       1.99485    1.825680    1.137830   1.3776   74.07 -0.2497 -0.0427  0.2070  1103.0160  0.146797 -439.007344 -438.998847 -438.997903 -439.040759  31.207 -1701.324991 -1711.990762 -1722.066674 -1579.159656
111044  gdb_111045               COC1C2CC1(O2)C=O       1.99729    1.829880    1.141470   1.1854   70.14 -0.2507 -0.0469  0.2038  1087.6685  0.133388 -458.883516 -458.874950 -458.874006 -458.917208  30.983 -1635.892745 -1645.626665 -1655.109581 -1520.638795
111045  gdb_111046               OCC1C2CC1(C2)C=O       2.19771    1.669830    1.137290   4.0701   76.94 -0.2494 -0.0464  0.2030  1111.3157  0.159800 -422.978935 -422.970814 -422.969870 -423.011644  31.368 -1832.102259 -1843.893153 -1854.562061 -1703.116529
111046  gdb_111047               OCC1C2CC1(N2)C=O       2.19029    1.690780    1.140610   2.6451   73.12 -0.2464 -0.0553  0.1911  1090.1672  0.148174 -439.011594 -439.003526 -439.002582 -439.044303  30.800 -1703.991904 -1714.926876 -1725.002788 -1581.383548
111047  gdb_111048               OCC1C2CC1(O2)C=O       2.18394    1.714700    1.145980   2.8968   69.24 -0.2533 -0.0604  0.1929  1072.0243  0.134753 -458.887758 -458.879652 -458.878708 -458.920564  30.590 -1638.554638 -1648.577212 -1658.060128 -1522.744715
111048  gdb_111049               OCC1N2CC1(C2)C=O       2.85757    1.177840    0.988420   1.6559   73.33 -0.2365 -0.0433  0.1932  1220.5567  0.147402 -438.996194 -438.987721 -438.986777 -439.030175  31.208 -1694.328266 -1705.009096 -1715.085008 -1572.518101
111049  gdb_111050                CCC12CC(C1)C2CO       2.14619    1.375810    1.001150   1.2807   86.56 -0.2618  0.0732  0.3350  1305.9043  0.205734 -388.240249 -388.230766 -388.229822 -388.274808  36.111 -2132.069759 -2146.560824 -2159.601716 -1977.759021
111050  gdb_111051                CCC12CC(C1)C2OC       2.91972    1.126190    0.961800   0.8244   87.07 -0.2470  0.0939  0.3409  1367.5276  0.205188 -388.240194 -388.230683 -388.229739 -388.274831  35.773 -2132.035246 -2146.508741 -2159.549633 -1977.773454
111051  gdb_111052                CCC12CC(O1)C2CO       3.12404    1.070090    0.930970   1.5874   78.89 -0.2346  0.0678  0.3024  1346.8450  0.181099 -424.158994 -424.149567 -424.148623 -424.193576  35.213 -1944.748282 -1957.496755 -1969.351655 -1803.566915
111052  gdb_111053                CCC12CC(O1)C2OC       3.04163    1.154290    0.985910   2.2509   79.99 -0.2299  0.0904  0.3203  1314.7740  0.180318 -424.151688 -424.142215 -424.141270 -424.186404  34.856 -1940.163702 -1952.883309 -1964.737582 -1799.066420
111053  gdb_111054                CCC12CN(C1)C2CO       3.29196    1.032310    0.914630   2.9050   82.39 -0.2339  0.0641  0.2980  1377.4553  0.194790 -404.266715 -404.257539 -404.256595 -404.300977  34.899 -2000.073241 -2013.867771 -2026.315667 -1851.953507
111054  gdb_111055                CCC1C2CC1(C2)OC       2.30202    1.327280    1.010130   1.1921   86.43 -0.2431  0.0866  0.3296  1310.0103  0.205351 -388.237278 -388.227827 -388.226883 -388.271794  35.822 -2130.205430 -2144.716575 -2157.757467 -1975.867709
111055  gdb_111056                CCC1C2CC1(CC)C2       2.93532    1.039410    0.902970   0.2689   93.73 -0.2777  0.0928  0.3705  1469.0116  0.229109 -352.319898 -352.310157 -352.309213 -352.354715  37.423 -2318.383456 -2334.490357 -2348.717241 -2151.119677
111056  gdb_111057                CCC1C2CC1(CC)O2       3.23042    1.016140    0.906900   1.8751   86.28 -0.2288  0.0863  0.3151  1437.1364  0.204511 -388.236358 -388.226699 -388.225755 -388.271162  36.464 -2129.628122 -2144.008745 -2157.049637 -1975.471123
111057  gdb_111058                CCC1C2CC1(CO)C2       3.00804    1.042550    0.907070   1.4608   86.80 -0.2629  0.0745  0.3374  1408.7590  0.205701 -388.238913 -388.229389 -388.228445 -388.273535  36.121 -2131.231407 -2145.696744 -2158.737637 -1976.960202
111058  gdb_111059                CCC1C2CC1(CO)O2       3.39279    1.010290    0.908890   2.3383   78.90 -0.2407  0.0705  0.3113  1378.2413  0.181476 -424.157063 -424.147809 -424.146864 -424.191433  34.872 -1943.536563 -1956.393594 -1968.247867 -1802.222163
111059  gdb_111060                CCC1N2CC1(C2)OC       2.40047    1.330270    1.018110   1.7555   82.92 -0.2389  0.0810  0.3200  1282.5891  0.193823 -404.265604 -404.256224 -404.255279 -404.300205  34.989 -1999.376078 -2013.042597 -2025.489865 -1851.469070
111060  gdb_111061                CCC1N2CC1(CO)C2       1.91029    1.658680    1.086000   2.9676   82.94 -0.2218  0.0619  0.2837  1218.5861  0.194476 -404.265150 -404.255913 -404.254968 -404.299140  35.200 -1999.091189 -2012.847442 -2025.294710 -1850.800772
111061  gdb_111062                COC12CC(C1)C2CO       2.13031    1.548410    1.078030   2.8768   79.13 -0.2516  0.0840  0.3355  1201.6876  0.182586 -424.160973 -424.151988 -424.151044 -424.194929  34.134 -1945.990123 -1959.015955 -1970.870855 -1804.415935
111062  gdb_111063                COC12CN(C1)C2CO       3.28832    1.096400    0.960130   3.1334   75.82 -0.2517  0.0633  0.3150  1291.9209  0.170883 -440.187210 -440.178245 -440.177301 -440.221412  33.357 -1813.849905 -1825.999107 -1837.261011 -1678.807458
111063  gdb_111064                COC1C2CC1(C2)OC       2.26715    1.500620    1.089400   1.4965   79.77 -0.2409  0.0939  0.3349  1206.0426  0.181444 -424.157916 -424.148664 -424.147720 -424.192261  34.201 -1944.071828 -1956.930115 -1968.785015 -1802.741741
111064  gdb_111065                COC1C2CC1(CO)C2       2.95784    1.124290    0.962290   1.9467   79.72 -0.2479  0.0748  0.3227  1312.3804  0.181892 -424.160027 -424.150765 -424.149821 -424.194433  34.462 -1945.396499 -1958.248511 -1970.103411 -1804.104690
111065  gdb_111066                COC1C2CC1(CO)N2       3.26943    1.090700    0.960600   3.2157   76.47 -0.2446  0.0758  0.3204  1296.8808  0.170628 -440.197648 -440.188599 -440.187655 -440.231890  33.499 -1820.399844 -1832.496335 -1843.758239 -1685.382497
111066  gdb_111067                COC1C2CC1(CO)O2       3.36756    1.083740    0.962010   2.6385   72.51 -0.2432  0.0644  0.3076  1283.9908  0.157421 -460.075462 -460.066401 -460.065457 -460.109712  33.271 -1755.997968 -1767.198376 -1777.867284 -1627.723205
111067  gdb_111068                OCC1C2CC1(CO)C2       3.05228    1.039220    0.904060   1.1974   79.34 -0.2584  0.0656  0.3240  1351.1953  0.182438 -424.159213 -424.149953 -424.149009 -424.193605  34.813 -1944.885707 -1957.738974 -1969.593874 -1803.585113
111068  gdb_111069                OCC1C2CC1(CO)O2       2.39533    1.341640    1.016090   3.3603   71.80 -0.2411  0.0625  0.3036  1209.2044  0.157980 -460.076805 -460.067756 -460.066812 -460.111154  33.595 -1756.840712 -1768.048651 -1778.717559 -1628.628073
111069  gdb_111070                OCC1N2CC1(CO)C2       2.29847    1.375450    1.016180   3.9383   75.54 -0.2338  0.0610  0.2948  1222.2280  0.171248 -440.186356 -440.177360 -440.176415 -440.220615  33.670 -1813.314012 -1825.443761 -1836.705038 -1678.307333
111070  gdb_111071               CCC1C2CC(=O)C1O2       2.39109    1.474950    1.198920   3.0721   74.32 -0.2306 -0.0192  0.2114  1125.0114  0.159464 -423.021635 -423.013504 -423.012560 -423.054723  31.157 -1858.896894 -1870.681513 -1881.350421 -1730.148990
111071  gdb_111072               CCC1C2CC1C(=N)O2       3.69814    1.074710    1.060750   3.2837   80.71 -0.2513  0.0342  0.2856  1252.1602  0.172721 -403.144651 -403.136626 -403.135682 -403.177405  31.478 -1923.819602 -1936.559290 -1947.821194 -1788.124546
111072  gdb_111073               CCC1C2CC1C(=O)C2       3.46467    1.067950    1.040740   3.2362   82.71 -0.2298 -0.0021  0.2276  1276.6266  0.183875 -387.104820 -387.096558 -387.095613 -387.137819  32.421 -2047.429463 -2060.909611 -2072.763883 -1905.510772
111073  gdb_111074               CCC1C2CC1C(=O)N2       3.80097    1.053200    1.037340   3.8779   79.11 -0.2360  0.0240  0.2600  1259.4313  0.172718 -403.162228 -403.154088 -403.153144 -403.195010  31.943 -1934.849328 -1947.516852 -1958.778756 -1799.171842
111074  gdb_111075               CCC1C2CC1C(=O)O2       3.74437    1.073690    1.060320   4.6395   75.19 -0.2589  0.0162  0.2751  1230.1628  0.160665 -423.046221 -423.038364 -423.037420 -423.078839  30.477 -1874.324830 -1886.281386 -1896.950294 -1745.281997
111075  gdb_111076                 CCC1C2CN1CC2=O       3.65100    1.097360    1.071690   2.2748   79.07 -0.2165 -0.0104  0.2061  1230.5943  0.172377 -403.132056 -403.123981 -403.123037 -403.164815  31.533 -1915.916126 -1928.624439 -1939.886343 -1780.224208
111076  gdb_111077               CCN1C2CC1C(=O)C2       3.44073    1.124660    1.102340   3.4492   79.74 -0.2162 -0.0072  0.2090  1218.2039  0.171480 -403.132189 -403.124013 -403.123069 -403.165026  31.969 -1915.999585 -1928.644519 -1939.906423 -1780.356612
111077  gdb_111078               COC1C2CC(=O)C1N2       2.40093    1.607420    1.280490   3.7417   71.84 -0.2277 -0.0104  0.2173  1054.9103  0.148338 -439.059011 -439.051058 -439.050114 -439.091859  30.149 -1733.746499 -1744.753634 -1754.829546 -1611.225366
111078  gdb_111079               COC1C2CC(=O)C1O2       2.43380    1.604480    1.279910   2.9255   67.90 -0.2309 -0.0202  0.2107  1040.2010  0.135456 -458.939610 -458.931701 -458.930756 -458.972510  29.551 -1671.092235 -1681.238428 -1690.720717 -1555.341297
111079  gdb_111080               COC1C2CC1C(=N)O2       3.89881    1.135160    1.110220   3.3605   74.13 -0.2472  0.0288  0.2761  1166.7743  0.148589 -439.060312 -439.052480 -439.051536 -439.092890  29.943 -1734.562888 -1745.645952 -1755.721864 -1611.872328
111080  gdb_111081               COC1C2CC1C(=O)C2       3.21007    1.232020    1.086240   2.4074   76.22 -0.2329 -0.0084  0.2245  1173.8094  0.159782 -423.021443 -423.013418 -423.012474 -423.054168  30.879 -1858.776412 -1870.627547 -1881.296455 -1729.800722
111081  gdb_111082               COC1C2CC1C(=O)N2       3.97014    1.111510    1.088100   4.1151   72.66 -0.2425  0.0210  0.2635  1173.9701  0.148547 -439.079147 -439.071188 -439.070244 -439.111738  30.471 -1746.382020 -1757.385390 -1767.461302 -1623.699618
111082  gdb_111083               COC1C2CC1C(=O)O2       3.91713    1.134010    1.109440   4.4010   68.73 -0.2586  0.0106  0.2693  1146.4034  0.136490 -458.961925 -458.954240 -458.953296 -458.994453  28.950 -1685.095098 -1695.381853 -1704.864769 -1569.110727
111083  gdb_111084               OCC1C2CC(=O)C1O2       2.41902    1.480210    1.200280   1.8685   67.04 -0.2377 -0.0270  0.2107  1072.6546  0.136062 -458.940139 -458.932239 -458.931295 -458.973144  29.892 -1671.424187 -1681.576028 -1691.058944 -1555.739138
111084  gdb_111085               OCC1C2CC1C(=N)O2       3.86813    1.087120    1.069990   3.7657   73.62 -0.2526  0.0316  0.2843  1185.1905  0.149322 -439.064291 -439.056498 -439.055554 -439.096888  30.143 -1737.059746 -1748.167283 -1758.243195 -1614.381109
111085  gdb_111086               OCC1C2CC1C(=O)C2       3.59422    1.078000    1.048020   3.6172   75.62 -0.2316 -0.0036  0.2280  1211.6927  0.160439 -423.024802 -423.016769 -423.015825 -423.057622  31.120 -1860.884215 -1872.730329 -1883.399238 -1731.968138
111086  gdb_111087               OCC1C2CC1C(=O)N2       3.65958    1.089470    1.064690   4.2389   72.06 -0.2357  0.0220  0.2577  1184.2961  0.149335 -439.082372 -439.074463 -439.073519 -439.115053  30.596 -1748.405736 -1759.440482 -1769.516394 -1625.779810
111087  gdb_111088               OCC1C2CC1C(=O)O2       3.90003    1.085880    1.070190   5.3561   68.14 -0.2609  0.0139  0.2749  1163.7375  0.137212 -458.965695 -458.958051 -458.957107 -458.998230  29.152 -1687.460807 -1697.773290 -1707.256206 -1571.480829
111088  gdb_111089                 OCC1C2CN1CC2=O       3.82168    1.119370    1.085070   1.6120   71.74 -0.2287 -0.0191  0.2096  1156.8126  0.149527 -439.054236 -439.046666 -439.045722 -439.086503  29.700 -1730.750143 -1741.997614 -1752.073526 -1607.864428
111089  gdb_111090                 CC1=CC2CC1C2CO       2.99353    1.164500    1.004330   1.1086   84.55 -0.2119  0.0256  0.2375  1281.1630  0.182964 -387.054201 -387.045490 -387.044546 -387.087546  33.786 -2015.665585 -2028.863981 -2040.718881 -1873.964012
111090  gdb_111091                 CC1=CC2OC1C2CO       3.87076    1.034910    1.008430   1.5664   76.72 -0.2245  0.0095  0.2339  1271.5234  0.158594 -422.973714 -422.965117 -422.964173 -423.007023  32.547 -1828.826035 -1840.318235 -1850.987143 -1700.216810
111091  gdb_111092               CCC1C2CC1C(C)=C2       3.50397    1.023020    0.995780   0.3115   91.71 -0.2107  0.0274  0.2381  1373.7296  0.206424 -351.134338 -351.125417 -351.124473 -351.167759  35.070 -2202.285506 -2217.129859 -2230.170751 -2047.516686
111092  gdb_111093               CCC1C2OC1C(C)=C2       3.73766    1.028370    1.000670   1.8485   83.92 -0.2237  0.0115  0.2353  1336.3260  0.182028 -387.053763 -387.044969 -387.044025 -387.087171  33.814 -2015.390736 -2028.537049 -2040.391949 -1873.728696
111093  gdb_111094               COC1C2CC1C(C)=C2       3.62374    1.087080    1.045570   0.8979   85.37 -0.2148  0.0245  0.2392  1282.2983  0.182494 -387.054561 -387.045871 -387.044927 -387.087801  33.429 -2015.891488 -2029.103062 -2040.957962 -1874.124027
111094  gdb_111095               COC1C2NC1C(C)=C2       3.59234    1.100020    1.050120   2.1295   81.73 -0.2082  0.0139  0.2220  1263.2446  0.171080 -403.089965 -403.081337 -403.080393 -403.123304  32.694 -1889.503645 -1901.864945 -1913.126849 -1754.175682
111095  gdb_111096               COC1C2OC1C(C)=C2       3.72976    1.095630    1.049320   2.6364   77.80 -0.2283  0.0095  0.2378  1249.8163  0.157950 -422.968290 -422.959688 -422.958743 -423.001696  32.191 -1825.422426 -1836.911488 -1847.579769 -1696.874070
111096  gdb_111097                  CC1CC2CC1C2CO       2.85956    1.140250    1.051810   1.3197   85.46 -0.2603  0.0781  0.3385  1292.5560  0.207431 -388.277384 -388.268555 -388.267611 -388.310752  34.771 -2155.372306 -2170.273762 -2183.314654 -2000.314204
111097  gdb_111098                  CC1CC2OC1C2CO       3.05277    1.138590    1.058050   1.3271   77.88 -0.2413  0.0767  0.3180  1254.8083  0.183292 -424.201056 -424.192399 -424.191455 -424.234267  33.448 -1971.142566 -1984.374221 -1996.229121 -1829.100884
111098  gdb_111099                  CC1OC2CC1C2CO       2.71371    1.281110    1.066220   2.1277   78.51 -0.2339  0.0726  0.3065  1218.6760  0.183140 -424.197176 -424.188564 -424.187620 -424.230415  33.478 -1968.707831 -1981.967724 -1993.822624 -1826.683719
111099  gdb_111100                CCC1C2CC(C)C1O2       2.30695    1.392300    1.112830   1.7821   84.51 -0.2389  0.0791  0.3180  1244.7176  0.206683 -388.276345 -388.267412 -388.266468 -388.309921  34.820 -2154.720324 -2169.556519 -2182.597411 -1999.792744
111100  gdb_111101                CCC1C2CC(O)C1O2       2.32960    1.469450    1.172070   1.8134   77.26 -0.2423  0.0663  0.3086  1163.3576  0.183258 -424.202989 -424.194368 -424.193424 -424.236256  33.517 -1972.355541 -1985.609786 -1997.464686 -1830.348999
111101  gdb_111102                CCC1C2CC1C(C)C2       2.79016    1.133260    1.042120   0.0856   92.39 -0.2777  0.0914  0.3692  1355.1016  0.230905 -352.356875 -352.347847 -352.346903 -352.390295  36.052 -2341.586857 -2358.141171 -2372.368056 -2173.446447
111102  gdb_111103                CCC1C2CC1C(C)O2       2.94013    1.148810    1.060070   1.6050   85.49 -0.2311  0.0901  0.3212  1304.6665  0.206480 -388.277239 -388.268369 -388.267425 -388.310754  34.812 -2155.281317 -2170.157045 -2183.197937 -2000.315459
111103  gdb_111104                CCC1C2CC1C(O)C2       2.80729    1.164740    1.064870   1.2117   85.28 -0.2558  0.0832  0.3390  1289.6493  0.207426 -388.282593 -388.273833 -388.272889 -388.315828  34.801 -2158.641000 -2173.585754 -2186.626647 -2003.499440
111104  gdb_111105                COC1C2CC(C)C1O2       2.29527    1.576620    1.217660   1.7305   77.98 -0.2437  0.0741  0.3177  1136.6148  0.182976 -424.197874 -424.189230 -424.188286 -424.231147  33.037 -1969.145832 -1982.385645 -1994.240545 -1827.143056
111105  gdb_111106                COC1C2CC(O)C1O2       2.41831    1.636570    1.277890   2.4137   70.37 -0.2374  0.0603  0.2978  1056.9593  0.159919 -460.125461 -460.117315 -460.116371 -460.158482  31.313 -1787.372790 -1799.147369 -1809.816277 -1658.326819
111106  gdb_111107                COC1C2CC1C(C)C2       2.94116    1.191920    1.089970   0.9786   85.72 -0.2426  0.0929  0.3355  1270.3984  0.206897 -388.273748 -388.264924 -388.263980 -388.307016  34.469 -2153.090683 -2167.995277 -2181.036169 -1997.969831
111107  gdb_111108                COC1C2CC1C(C)O2       3.10265    1.209230    1.110940   0.8319   78.82 -0.2264  0.0858  0.3122  1219.4834  0.182622 -424.193094 -424.184500 -424.183556 -424.226168  33.165 -1966.146339 -1979.417527 -1991.272427 -1824.018688
111108  gdb_111109                COC1C2CC1C(O)C2       2.95737    1.227030    1.114340   1.9880   78.58 -0.2414  0.0784  0.3198  1205.7468  0.183402 -424.199076 -424.190530 -424.189585 -424.232117  33.226 -1969.900098 -1983.201406 -1995.055679 -1827.751739
111109  gdb_111110                OCC1C2CC(O)C1O2       2.36691    1.485930    1.180000   2.7955   70.27 -0.2442  0.0646  0.3087  1105.9515  0.159901 -460.123036 -460.114653 -460.113709 -460.156146  32.201 -1785.851081 -1797.476940 -1808.145848 -1656.860958
111110  gdb_111111                OCC1C2CC1C(O)C2       2.89140    1.170300    1.075710   0.9218   78.31 -0.2551  0.0788  0.3338  1226.9225  0.183966 -424.202982 -424.194425 -424.193481 -424.236112  33.526 -1972.351148 -1985.645554 -1997.500454 -1830.258638
111111  gdb_111112                CCC1C2CC1C1CC21       3.22944    1.241500    1.137330   0.1457   88.62 -0.2475  0.0958  0.3433  1220.8040  0.208391 -351.117221 -351.109293 -351.108348 -351.149554  32.838 -2191.544435 -2207.011904 -2220.052168 -2036.092885
111112  gdb_111113                CCC1C2CC1C1OC21       3.27003    1.269270    1.162140   1.7976   80.91 -0.2508  0.0916  0.3425  1168.0635  0.184240 -387.043523 -387.035846 -387.034902 -387.075704  31.234 -2008.965043 -2022.812285 -2034.667185 -1866.533051
111113  gdb_111114                CCC1C2CC1N1CC21       3.37432    1.239630    1.147710   1.5536   85.26 -0.2232  0.0910  0.3143  1195.0320  0.196650 -367.154417 -367.146612 -367.145668 -367.186684  31.993 -2066.281088 -2080.936561 -2093.384457 -1917.165497
111114  gdb_111115                CCC1C2OC1C1CC21       3.43429    1.243510    1.147270   1.5698   80.92 -0.2400  0.0896  0.3296  1182.9359  0.184076 -387.039189 -387.031434 -387.030490 -387.071353  31.559 -2006.245419 -2020.043715 -2031.898615 -1863.802759
111115  gdb_111116                CCC1C2OC1C1NC21       3.44340    1.264380    1.163010   1.4201   77.57 -0.2331  0.0790  0.3121  1153.5986  0.172503 -403.079496 -403.071872 -403.070927 -403.111596  30.771 -1882.934253 -1895.925572 -1907.186849 -1746.828806
111116  gdb_111117                CCC1C2OC1C1OC21       3.46079    1.271500    1.169990   0.2764   73.33 -0.2399  0.0711  0.3110  1131.6954  0.159697 -422.961535 -422.953993 -422.953049 -422.993617  30.048 -1821.183603 -1833.337825 -1844.006733 -1691.804425
111117  gdb_111118                CCN1C2CC1C1OC21       2.95472    1.512520    1.259260   1.6505   78.54 -0.2066  0.0779  0.2844  1082.8822  0.171714 -403.076153 -403.068477 -403.067533 -403.108711  30.758 -1880.836491 -1893.795179 -1905.057083 -1745.018443
111118  gdb_111119                COC1C2CC1C1CC21       3.45832    1.299160    1.201270   0.9664   81.88 -0.2402  0.0946  0.3348  1137.2726  0.184552 -387.033886 -387.026206 -387.025262 -387.065939  31.198 -2002.917739 -2016.763098 -2028.617998 -1860.405425
111119  gdb_111120                COC1C2CC1C1NC21       3.47311    1.321600    1.217650   1.6008   78.39 -0.2222  0.0823  0.3045  1108.4359  0.173009 -403.075792 -403.068254 -403.067310 -403.107750  30.418 -1880.609960 -1893.655245 -1904.917149 -1744.415407
111120  gdb_111121                COC1C2CC1C1OC21       3.49103    1.330190    1.226470   1.3930   74.17 -0.2434  0.0882  0.3316  1086.0672  0.160231 -422.959765 -422.952319 -422.951375 -422.991689  29.677 -1820.072912 -1832.287374 -1842.956282 -1690.594587
111121  gdb_111122                COC1C2CC1N1CC21       3.56395    1.316460    1.215250   1.3121   78.44 -0.2192  0.0868  0.3059  1107.9665  0.172797 -403.069790 -403.062238 -403.061294 -403.101740  30.375 -1876.843651 -1889.880150 -1901.142054 -1740.644078
111122  gdb_111123                COC1C2NC1C1NC21       3.49748    1.330180    1.219230   2.6943   74.99 -0.2259  0.0746  0.3005  1092.1705  0.161340 -419.109984 -419.102501 -419.101557 -419.142038  29.751 -1753.461576 -1765.652194 -1776.321102 -1623.704638
111123  gdb_111124                COC1C2NC1C1OC21       3.51150    1.339180    1.227610   1.3610   70.75 -0.2329  0.0728  0.3057  1070.1171  0.148577 -438.992627 -438.985238 -438.984294 -439.024631  29.025 -1692.089941 -1703.450992 -1713.526904 -1569.039191
111124  gdb_111125                COC1C2OC1C1CC21       3.59326    1.307360    1.207550   2.4316   74.30 -0.2411  0.0849  0.3261  1103.8079  0.160021 -422.949329 -422.941773 -422.940829 -422.981407  29.971 -1813.524228 -1825.669665 -1836.338573 -1684.142540
111125  gdb_111126                COC1C2OC1C1NC21       3.59828    1.330570    1.222630   2.2497   70.91 -0.2317  0.0730  0.3047  1075.7482  0.148425 -438.989804 -438.982391 -438.981446 -439.021788  29.196 -1690.318483 -1701.664473 -1711.739758 -1567.255183
111126  gdb_111127                COC1C2OC1C1OC21       3.61201    1.339700    1.231140   1.0208   66.77 -0.2401  0.0680  0.3081  1053.7465  0.135633 -458.871648 -458.864328 -458.863384 -458.903599  28.458 -1628.445468 -1638.961264 -1648.444180 -1512.099025
111127  gdb_111128                OCC1C2CC1C1CC21       3.30107    1.254600    1.150000   1.3466   81.69 -0.2483  0.0775  0.3259  1159.6046  0.184977 -387.037628 -387.029921 -387.028977 -387.069822  31.535 -2005.265878 -2019.094294 -2030.949194 -1862.842043
111128  gdb_111129                OCC1C2CC1C1NC21       3.33963    1.273480    1.170600   1.8182   78.24 -0.2226  0.0797  0.3023  1128.3727  0.173518 -403.079210 -403.071651 -403.070707 -403.111316  30.697 -1882.754786 -1895.786893 -1907.048797 -1746.653104
111129  gdb_111130                OCC1C2CC1C1OC21       3.36461    1.280770    1.179100   2.7395   73.95 -0.2515  0.0740  0.3256  1105.7002  0.160785 -422.963468 -422.956007 -422.955063 -422.995530  29.938 -1822.396578 -1834.601628 -1845.270536 -1693.004849
111130  gdb_111131                OCC1C2CC1N1CC21       3.40248    1.273110    1.165700   2.5908   78.37 -0.2238  0.0727  0.2965  1128.5610  0.173325 -403.074582 -403.067006 -403.066062 -403.106734  30.641 -1879.850674 -1892.872113 -1904.134017 -1743.777858
111131  gdb_111132                OCC1C2OC1C1CC21       3.51687    1.260480    1.164170   1.1415   73.90 -0.2404  0.0758  0.3163  1118.8936  0.160736 -422.959862 -422.952315 -422.951371 -422.991909  30.252 -1820.133780 -1832.284864 -1842.953772 -1690.732639
111132  gdb_111133                OCC1C2OC1C1NC21       3.54156    1.280030    1.181990   0.9841   70.54 -0.2342  0.0762  0.3104  1089.2995  0.149103 -438.999818 -438.992396 -438.991452 -439.031807  29.482 -1696.602358 -1707.942701 -1718.018613 -1573.542196
111133  gdb_111134                OCC1C2OC1C1OC21       3.56050    1.288370    1.190560   1.4536   66.30 -0.2412  0.0655  0.3067  1066.7936  0.136268 -458.881754 -458.874414 -458.873470 -458.913734  28.763 -1634.787074 -1645.290320 -1654.773236 -1518.458828
111134  gdb_111135                CC1(C)C2CC1C2CO       2.97112    1.171450    0.952350   1.4177   86.82 -0.2595  0.0783  0.3378  1325.7466  0.205196 -388.220199 -388.210685 -388.209741 -388.254304  36.939 -2119.488204 -2133.959816 -2147.000708 -1964.892576
111135  gdb_111136                CC1(C)C2OC1C2CO       3.07460    1.157160    0.940370   3.1369   79.39 -0.2363  0.0695  0.3057  1303.7619  0.180124 -424.139489 -424.129950 -424.129006 -424.174719  36.022 -1932.508719 -1945.186911 -1957.041811 -1791.733978
111136  gdb_111137                CC1(O)C2CC1C2CO       3.07911    1.213980    0.983990   2.0401   79.55 -0.2489  0.0727  0.3216  1258.9564  0.181359 -424.160056 -424.150853 -424.149909 -424.193759  35.825 -1945.414697 -1958.303732 -1970.158632 -1803.681749
111137  gdb_111138                CC1(O)C2OC1C2CO       3.16669    1.205700    0.977710   3.0931   72.06 -0.2385  0.0612  0.2997  1231.3986  0.156423 -460.075913 -460.066692 -460.065748 -460.110275  34.867 -1756.280974 -1767.380981 -1778.049889 -1628.076493
111138  gdb_111139                CCC1C2CC1C2(C)C       3.22209    1.067810    0.941050   0.0814   93.99 -0.2797  0.0921  0.3718  1419.1539  0.228624 -352.306790 -352.296911 -352.295967 -352.341446  38.312 -2310.158068 -2326.178373 -2340.405257 -2142.793260
111139  gdb_111140                CCC1C2CC1C2(C)O       3.31667    1.076780    0.950510   1.3665   86.50 -0.2530  0.0763  0.3293  1361.4789  0.205012 -388.240677 -388.231205 -388.230260 -388.274595  37.111 -2132.338333 -2146.836301 -2159.876565 -1977.625361
111140  gdb_111141                CCC1C2OC1C2(C)C       3.36609    1.077280    0.951430   1.7527   86.67 -0.2344  0.0901  0.3245  1379.0607  0.203820 -388.229624 -388.219966 -388.219021 -388.263699  37.230 -2125.402476 -2139.783727 -2152.823992 -1970.788023
111141  gdb_111142                CCC1C2OC1C2(C)O       3.46982    1.082010    0.958430   1.8882   79.01 -0.2521  0.0756  0.3277  1324.5522  0.180760 -424.164055 -424.154943 -424.153999 -424.197649  35.389 -1947.924105 -1960.870244 -1972.725144 -1806.122759
111142  gdb_111143                CCN1C2CC1C2(C)O       2.77567    1.340950    1.082630   1.9669   84.18 -0.2016  0.0736  0.2752  1217.0548  0.192436 -404.260540 -404.251082 -404.250138 -404.294681  36.628 -1996.198373 -2009.815946 -2022.263842 -1848.002710
111143  gdb_111144                COC1C2CC1C2(C)C       3.41771    1.123000    0.983330   1.0970   87.02 -0.2453  0.0909  0.3362  1328.6333  0.204810 -388.226966 -388.217411 -388.216467 -388.261073  36.610 -2123.734557 -2138.180442 -2151.221334 -1969.140185
111144  gdb_111145                COC1C2CC1C2(C)O       3.52299    1.132510    0.994980   2.3958   79.65 -0.2455  0.0744  0.3199  1271.3820  0.181063 -424.159520 -424.150329 -424.149385 -424.193059  35.447 -1945.078352 -1957.974917 -1969.829817 -1803.242493
111145  gdb_111146                COC1C2NC1C2(C)O       3.71673    1.178560    1.010490   2.3866   76.00 -0.2314  0.0622  0.2936  1225.4427  0.169769 -440.188325 -440.179197 -440.178252 -440.222394  34.808 -1814.549578 -1826.596495 -1837.857772 -1679.423672
111146  gdb_111147                COC1C2OC1C2(C)C       3.51627    1.131570    0.988360   2.5928   79.93 -0.2338  0.0851  0.3189  1295.7847  0.179739 -424.140955 -424.131497 -424.130553 -424.175008  35.614 -1933.428648 -1946.157668 -1958.012568 -1791.915328
111147  gdb_111148                COC1C2OC1C2(C)O       3.63077    1.136900    0.997940   2.4243   72.34 -0.2485  0.0692  0.3177  1240.7006  0.156633 -460.074310 -460.065402 -460.064458 -460.107847  33.783 -1755.275077 -1766.571494 -1777.240402 -1626.552901
111148  gdb_111149                CCC1C2CC1C21CC1       3.67938    1.045210    0.951930   0.1662   91.41 -0.2628  0.0956  0.3584  1372.4238  0.206326 -351.087380 -351.078728 -351.077784 -351.120571  34.549 -2172.818938 -2187.832091 -2200.872983 -2017.905792
111149  gdb_111150                CCC1C2CC1C21CO1       3.89273    1.036920    0.954030   1.9100   83.44 -0.2530  0.0908  0.3438  1327.3950  0.182556 -387.014078 -387.005702 -387.004758 -387.047098  32.861 -1990.488041 -2003.896653 -2015.751553 -1848.582528
111150  gdb_111151                CCC1C2OC1C21CC1       3.94285    1.035690    0.952200   1.7765   84.11 -0.2318  0.0867  0.3184  1344.0143  0.181561 -387.000299 -386.991709 -386.990765 -387.033491  33.536 -1981.841594 -1995.115920 -2006.970820 -1840.044013
111151  gdb_111152                CCC1C2OC1C21CN1       4.04431    1.035420    0.955140   2.6065   80.30 -0.2365  0.0770  0.3135  1317.2451  0.170356 -403.041380 -403.032979 -403.032035 -403.074405  32.604 -1859.016120 -1871.519865 -1882.781769 -1723.491119
111152  gdb_111153                CCC1C2OC1C21CO1       4.15357    1.031330    0.955460   3.1740   76.35 -0.2443  0.0737  0.3181  1298.0932  0.157719 -422.923678 -422.915405 -422.914461 -422.956618  31.796 -1797.427994 -1809.123507 -1819.792415 -1668.587219
111153  gdb_111154                CCN1C2CC1C21CN1       2.82141    1.362500    1.086620   1.4396   84.20 -0.2165  0.0761  0.2926  1199.6749  0.182803 -383.157606 -383.149180 -383.148236 -383.190705  33.140 -1919.678043 -1933.054652 -1944.909552 -1777.461913
111154  gdb_111155                CCN1C2CC1C21CO1       2.87381    1.356260    1.086860   1.4409   80.25 -0.2243  0.0780  0.3023  1182.1130  0.170113 -403.042197 -403.033878 -403.032933 -403.075200  32.382 -1859.528795 -1872.083995 -1883.345272 -1723.989989
111155  gdb_111156                COC1C2CC1C21CC1       3.98648    1.089030    0.995510   1.0323   84.51 -0.2453  0.0969  0.3422  1284.1025  0.182464 -387.006873 -386.998464 -386.997520 -387.039834  32.861 -1985.966839 -1999.354743 -2011.209643 -1844.024303
111156  gdb_111157                COC1C2CC1C21CN1       4.11399    1.085570    0.998430   2.3808   80.56 -0.2365  0.0819  0.3184  1258.1776  0.171351 -403.048479 -403.040248 -403.039303 -403.081299  31.925 -1863.470807 -1876.081228 -1887.342504 -1727.817166
111157  gdb_111158                COC1C2CC1C21CO1       4.25328    1.078960    0.998830   2.2248   76.58 -0.2500  0.0917  0.3416  1239.1174  0.158669 -422.931849 -422.923731 -422.922787 -422.964602  31.169 -1802.555371 -1814.348147 -1825.017055 -1673.597251
111158  gdb_111159                COC1C2NC1C21NC1       4.58204    1.115730    1.016470   2.2061   77.16 -0.2389  0.0718  0.3107  1210.4060  0.159916 -419.076720 -419.068555 -419.067611 -419.109763  31.360 -1732.588117 -1744.350773 -1755.019681 -1603.451785
111159  gdb_111160                COC1C2NC1C21CO1       4.77201    1.105170    1.014220   1.0400   73.06 -0.2408  0.0775  0.3183  1192.5994  0.147256 -438.958051 -438.949996 -438.949052 -438.991078  30.610 -1670.393190 -1681.336319 -1691.412231 -1547.984382
111160  gdb_111161                COC1C2OC1C21CC1       4.14727    1.083060    0.990320   2.6238   77.34 -0.2312  0.0823  0.3135  1261.2417  0.157534 -422.912016 -422.903619 -422.902675 -422.945207  31.881 -1790.109985 -1801.727686 -1812.396594 -1661.426714
111161  gdb_111162                COC1C2OC1C21CN1       4.26773    1.081970    0.993920   3.5913   73.54 -0.2372  0.0736  0.3108  1234.7841  0.146292 -438.952066 -438.943851 -438.942907 -438.985094  30.966 -1666.637549 -1677.480277 -1687.556189 -1544.229368
111162  gdb_111163                COC1C2OC1C21CO1       4.40028    1.077150    0.995640   3.7840   69.60 -0.2440  0.0665  0.3105  1215.0484  0.133587 -458.833539 -458.825443 -458.824499 -458.866489  30.191 -1604.531728 -1614.560577 -1624.043493 -1488.812166
111163  gdb_111164                OCC1C2CC1C21CC1       3.77667    1.048980    0.955690   1.3391   84.42 -0.2598  0.0764  0.3362  1312.1517  0.182922 -387.006910 -386.998477 -386.997533 -387.039981  33.244 -1985.990056 -1999.362901 -2011.217801 -1844.116547
111164  gdb_111165                OCC1C2CC1C21CN1       3.88636    1.047040    0.959560   1.6713   80.49 -0.2369  0.0740  0.3109  1284.7529  0.171836 -403.049632 -403.041378 -403.040434 -403.082565  32.299 -1864.194325 -1876.790313 -1888.052217 -1728.611592
111165  gdb_111166                OCC1C2CC1C21CO1       4.00177    1.041930    0.960040   2.4623   76.51 -0.2544  0.0717  0.3261  1265.1189  0.159131 -422.933683 -422.925530 -422.924586 -422.966594  31.545 -1803.706222 -1815.477036 -1826.145944 -1674.847249
111166  gdb_111167                OCC1C2CN1C21CC1       3.76066    1.119220    1.029420   2.5526   80.40 -0.2397  0.0727  0.3124  1232.5278  0.171569 -403.037433 -403.029304 -403.028360 -403.070144  32.230 -1856.539342 -1869.213769 -1880.475673 -1720.817303
111167  gdb_111168                OCC1C2NC1C21CN1       4.07841    1.027440    0.951690   2.0530   76.63 -0.2334  0.0689  0.3022  1276.0054  0.160440 -419.085928 -419.077735 -419.076791 -419.118856  31.678 -1738.366220 -1750.111306 -1760.780214 -1609.157724
111168  gdb_111169                OCC1C2NC1C21CO1       4.21296    1.021890    0.951560   1.3059   72.79 -0.2410  0.0720  0.3130  1256.9462  0.147797 -438.969652 -438.961583 -438.960639 -439.002494  30.894 -1677.672922 -1688.607266 -1698.683178 -1555.148025
111169  gdb_111170                OCC1C2OC1C21CC1       4.05607    1.029140    0.950290   1.7188   76.61 -0.2363  0.0669  0.3031  1287.8376  0.158270 -422.920242 -422.911877 -422.910933 -422.953315  32.266 -1795.271874 -1806.909655 -1817.578563 -1666.514557
111170  gdb_111171                OCC1C2OC1C21CN1       4.16435    1.029170    0.953990   1.9254   72.92 -0.2414  0.0635  0.3049  1260.5234  0.147048 -438.961316 -438.953133 -438.952189 -438.994234  31.343 -1672.442007 -1683.304815 -1693.380727 -1549.964800
111171  gdb_111172                OCC1C2OC1C21CO1       4.26883    1.039250    0.963870   2.8937   69.30 -0.2457  0.0702  0.3159  1233.2182  0.134328 -458.843512 -458.835450 -458.834506 -458.876325  30.500 -1610.789875 -1620.840059 -1630.322975 -1494.984344
111172  gdb_111173                 CCC1C2CC1C2C#C       2.60544    1.191900    0.941810   0.6992   89.86 -0.2527  0.0458  0.2985  1333.5029  0.182225 -349.872714 -349.863910 -349.862966 -349.906267  34.415 -2038.456711 -2051.597377 -2063.452277 -1897.141685
111173  gdb_111174                 CCC1C2CC1C2C#N       2.62005    1.200490    0.949200   4.1550   84.22 -0.3036  0.0258  0.3294  1301.8665  0.171982 -365.981365 -365.972906 -365.971962 -366.014803  32.320 -1958.032020 -1970.499997 -1981.761901 -1823.022204
111174  gdb_111175                 CCC1C2CN1C2C#C       2.69280    1.230640    0.980780   1.6413   86.65 -0.2293  0.0263  0.2555  1281.6211  0.170527 -365.896754 -365.888059 -365.887115 -365.930214  33.663 -1904.937856 -1917.257741 -1928.519645 -1769.941845
111175  gdb_111176                 CCC1C2CN1C2C#N       2.70487    1.239990    0.988650   4.3143   81.00 -0.2509  0.0049  0.2558  1250.8339  0.160184 -382.003084 -381.994730 -381.993786 -382.036411  31.631 -1823.056717 -1834.701402 -1845.370310 -1694.354621
111176  gdb_111177                 CCC1C2NC1C2C#N       2.71597    1.181930    0.943770   2.9305   80.96 -0.2590  0.0160  0.2750  1289.6651  0.160248 -382.015876 -382.007456 -382.006512 -382.049304  31.731 -1831.083812 -1842.687081 -1853.355989 -1702.445095
111177  gdb_111178                 CCC1C2OC1C2C#C       2.78453    1.161430    0.934830   1.4438   82.11 -0.2432  0.0331  0.2763  1308.3292  0.157378 -385.787149 -385.778416 -385.777472 -385.820707  33.373 -1848.430671 -1859.838157 -1870.507065 -1720.233720
111178  gdb_111179                 CCC1C2OC1C2C#N       2.80267    1.168020    0.941390   2.4795   76.74 -0.2647  0.0114  0.2761  1277.3505  0.147048 -401.893766 -401.885369 -401.884425 -401.927185  31.346 -1766.729627 -1777.458776 -1787.534688 -1644.822826
111179  gdb_111180                 CCN1C2CC1C2C#N       1.96887    1.710010    1.060610   3.3242   81.63 -0.2271  0.0157  0.2428  1177.7474  0.159403 -382.002973 -381.994539 -381.993594 -382.036353  31.998 -1822.987064 -1834.581547 -1845.249828 -1694.318226
111180  gdb_111181                 CNC1C2OC1C2C#N       2.88289    1.194130    0.954140   2.7658   73.90 -0.2344  0.0114  0.2458  1239.0527  0.135949 -417.933195 -417.924958 -417.924013 -417.966342  30.629 -1642.867508 -1652.807878 -1662.290166 -1527.167398
111181  gdb_111182                 COC1C2CC1C2C#C       2.85560    1.220160    0.977090   0.8600   83.00 -0.2487  0.0432  0.2919  1254.9806  0.158317 -385.792215 -385.783645 -385.782700 -385.825541  32.762 -1851.609632 -1863.119402 -1873.787682 -1723.267098
111182  gdb_111183                 COC1C2CC1C2C#N       2.86949    1.228660    0.983860   3.5694   77.50 -0.2659  0.0231  0.2889  1224.4258  0.148065 -401.900448 -401.892220 -401.891275 -401.933656  30.670 -1770.922642 -1781.757840 -1791.833124 -1648.883436
111183  gdb_111184                 COC1C2NC1C2C#C       2.84508    1.224220    0.974110   1.7206   79.73 -0.2402  0.0336  0.2738  1241.4485  0.146483 -401.820713 -401.812174 -401.811230 -401.854165  32.164 -1720.888212 -1731.528254 -1741.604166 -1599.002119
111184  gdb_111185                 COC1C2NC1C2C#N       2.85293    1.233010    0.979910   2.3144   74.37 -0.2589  0.0126  0.2715  1211.7945  0.136159 -417.927651 -417.919443 -417.918499 -417.960985  30.134 -1639.388598 -1649.347166 -1658.830082 -1523.805833
111185  gdb_111186                 COC1C2OC1C2C#C       2.90823    1.213690    0.969470   2.2940   75.45 -0.2415  0.0301  0.2716  1230.8798  0.133343 -421.698685 -421.690162 -421.689218 -421.732176  31.747 -1656.585482 -1666.347012 -1675.829928 -1541.461426
111186  gdb_111187                 COC1C2OC1C2C#N       2.91929    1.221550    0.974970   2.0132   70.23 -0.2626  0.0082  0.2708  1201.4205  0.122957 -437.804914 -437.796712 -437.795768 -437.838302  29.748 -1574.640964 -1583.714744 -1592.604664 -1465.829649
111187  gdb_111188                 OCC1C2CC1C2C#C       2.67715    1.194430    0.947730   1.8123   82.99 -0.2526  0.0454  0.2981  1276.4416  0.158795 -385.791911 -385.783311 -385.782367 -385.825380  33.116 -1851.418869 -1862.909814 -1873.578722 -1723.166069
111188  gdb_111189                 OCC1C2CC1C2C#N       2.71252    1.199130    0.956750   5.0302   77.35 -0.2751  0.0253  0.3004  1244.0696  0.148538 -401.900235 -401.891981 -401.891037 -401.933611  31.008 -1770.788982 -1781.607865 -1791.683777 -1648.855199
111189  gdb_111190                 OCC1C2CN1C2C#C       2.75932    1.244280    0.996730   2.4374   79.34 -0.2415  0.0171  0.2587  1215.8237  0.147530 -401.817560 -401.809269 -401.808325 -401.850661  32.024 -1718.909676 -1729.705341 -1739.781253 -1596.803327
111190  gdb_111191                 OCC1C2CN1C2C#N       2.75445    1.253020    0.999920   4.6871   73.72 -0.2628 -0.0040  0.2588  1189.1823  0.137157 -417.922710 -417.914743 -417.913799 -417.955670  30.043 -1636.288076 -1646.397873 -1655.880789 -1520.470622
111191  gdb_111192                 OCC1C2NC1C2C#N       2.77742    1.172050    0.940550   3.9362   73.61 -0.2587  0.0103  0.2690  1239.7365  0.136915 -417.935025 -417.926837 -417.925893 -417.968322  30.463 -1644.015849 -1653.986967 -1663.469883 -1528.409866
111192  gdb_111193                 OCC1C2OC1C2C#C       2.87121    1.165780    0.942990   1.3324   75.10 -0.2447  0.0326  0.2772  1248.3636  0.133949 -421.706540 -421.698017 -421.697073 -421.739981  32.085 -1661.514565 -1671.276095 -1680.759011 -1546.359134
111193  gdb_111194                 OCC1C2OC1C2C#N       2.90659    1.170360    0.951250   3.5192   69.74 -0.2655  0.0107  0.2762  1216.5511  0.123612 -437.812792 -437.804614 -437.803670 -437.846079  30.045 -1579.584480 -1588.673320 -1597.563240 -1470.709786
111194  gdb_111195                 CCC1C2CC1C2C=O       2.53737    1.218250    0.974050   2.4258   83.84 -0.2450 -0.0249  0.2201  1304.8422  0.182132 -387.046988 -387.038142 -387.037198 -387.081075  33.233 -2011.139362 -2024.253045 -2036.107945 -1869.903401
111195  gdb_111196                 CCC1C2CC1N2C=O       4.47583    0.904350    0.865490   4.1488   82.03 -0.2344  0.0153  0.2497  1413.8551  0.170637 -403.100166 -403.091485 -403.090541 -403.134029  32.452 -1895.904864 -1908.232906 -1919.494810 -1760.905716
111196  gdb_111197                 CCC1C2CN1C2C=O       2.50703    1.335320    1.018750   3.3193   80.63 -0.2356 -0.0333  0.2023  1238.6104  0.170379 -403.070065 -403.061345 -403.060401 -403.103976  32.521 -1877.016216 -1889.319785 -1900.581689 -1742.047188
111197  gdb_111198                 CCC1C2OC1C2C=O       2.68408    1.198270    0.968600   1.1610   76.42 -0.2419 -0.0382  0.2037  1276.0595  0.157340 -422.960781 -422.952028 -422.951084 -422.994813  32.233 -1820.710461 -1832.104769 -1842.773677 -1692.554925
111198  gdb_111199                 CCN1C2CC1C2C=O       2.03996    1.596400    1.056340   2.2605   82.10 -0.2228 -0.0233  0.1994  1202.4718  0.169187 -403.070887 -403.062078 -403.061134 -403.104938  32.880 -1877.532028 -1889.779749 -1901.041653 -1742.650851
111199  gdb_111200                 COC1C2CC1C2C=O       2.72633    1.270130    1.012800   2.4504   77.15 -0.2447 -0.0291  0.2156  1222.6942  0.158251 -422.966472 -422.957864 -422.956919 -423.000364  31.578 -1824.281615 -1835.766912 -1846.435192 -1696.038228
111200  gdb_111201                 COC1C2CC1N2C=O       4.94833    0.931270    0.902820   3.5404   75.29 -0.2382  0.0138  0.2519  1325.9343  0.146741 -439.018632 -439.010203 -439.009259 -439.052182  30.793 -1708.408313 -1719.116754 -1729.192666 -1586.327692
111201  gdb_111202                 COC1C2NC1C2C=O       2.70383    1.279160    1.008200   2.4803   74.08 -0.2321 -0.0384  0.1937  1209.5182  0.146376 -438.994156 -438.985544 -438.984600 -439.028292  31.047 -1693.049402 -1703.643009 -1713.718921 -1571.336502
111202  gdb_111203                 COC1C2OC1C2C=O       2.74977    1.276040    1.004560   1.9170   69.92 -0.2438 -0.0431  0.2007  1196.4210  0.133224 -458.872211 -458.863602 -458.862658 -458.906447  30.667 -1628.798756 -1638.505693 -1647.988609 -1513.886170
111203  gdb_111204                 OCC1C2CC1C2C=O       3.17566    0.991330    0.853330   4.1806   77.67 -0.2418 -0.0244  0.2174  1370.0480  0.158900 -422.965844 -422.957163 -422.956219 -423.000075  32.044 -1823.887539 -1835.327028 -1845.995936 -1695.856878
111204  gdb_111205                 OCC1C2CC1N2C=O       4.63846    0.894250    0.858830   3.1487   74.56 -0.2398  0.0091  0.2489  1360.6211  0.147358 -439.018944 -439.010559 -439.009614 -439.052438  31.129 -1708.604096 -1719.340147 -1729.415432 -1586.488334
111205  gdb_111206                 OCC1C2CN1C2C=O       2.54923    1.357550    1.035530   4.3592   73.27 -0.2485 -0.0395  0.2090  1173.7402  0.147376 -438.990471 -438.982163 -438.981219 -439.024008  30.894 -1690.737032 -1701.521401 -1711.597313 -1568.648253
111206  gdb_111207                 OCC1C2OC1C2C=O       2.77875    1.198520    0.978800   1.1876   69.35 -0.2425 -0.0378  0.2047  1215.4498  0.133930 -458.880291 -458.871746 -458.870802 -458.914184  30.941 -1633.869029 -1643.616126 -1653.099042 -1518.741207
111207  gdb_111208                  CCC1C2CC1C2CC       2.65109    1.013680    0.862530   0.1382   93.94 -0.2849  0.0938  0.3787  1525.2861  0.229405 -352.311591 -352.301917 -352.300973 -352.346601  37.087 -2313.170739 -2329.319683 -2343.546567 -2146.028069
111208  gdb_111209                  CCC1C2CC1C2CO       2.72146    1.001100    0.856150   1.6926   86.46 -0.2568  0.0728  0.3296  1473.4275  0.206201 -388.231782 -388.222390 -388.221446 -388.266488  35.757 -2126.756640 -2141.304809 -2154.345701 -1972.538146
111209  gdb_111210                  CCC1C2CC1C2OC       2.72901    1.080560    0.907360   0.9444   87.08 -0.2480  0.0954  0.3435  1426.5977  0.205578 -388.231954 -388.222570 -388.221626 -388.266560  35.376 -2126.864572 -2141.417761 -2154.458653 -1972.583327
111210  gdb_111211                  CCC1C2OC1C2CC       2.83136    0.991450    0.856660   1.9289   86.38 -0.2328  0.0834  0.3163  1502.3167  0.204741 -388.227657 -388.218086 -388.217142 -388.262519  36.031 -2124.168166 -2138.604010 -2151.644902 -1970.047563
111211  gdb_111212                  CCC1C2OC1C2CO       2.87838    0.997910    0.861820   2.9615   79.42 -0.2348  0.0675  0.3023  1438.2245  0.181300 -424.146389 -424.137040 -424.136095 -424.181130  34.733 -1936.838531 -1949.635950 -1961.490223 -1795.756938
111212  gdb_111213                  CCC1C2OC1C2OC       2.95123    1.042400    0.893860   1.6937   79.74 -0.2371  0.0751  0.3122  1412.2521  0.180895 -424.146283 -424.136978 -424.136034 -424.180874  34.309 -1936.772016 -1949.597044 -1961.451944 -1795.596296
111213  gdb_111214                  CCN1C2CC1C2OC       2.17329    1.423870    1.006540   1.8295   84.58 -0.2000  0.0908  0.2908  1294.5593  0.192956 -404.254907 -404.245513 -404.244569 -404.289666  35.057 -1992.663615 -2006.321348 -2018.769244 -1844.855752
111214  gdb_111215                  COC1C2CC1C2CO       3.04312    1.018690    0.890280   1.6740   80.08 -0.2458  0.0736  0.3194  1389.8599  0.182129 -424.150792 -424.141585 -424.140641 -424.185475  34.107 -1939.601454 -1952.487978 -1964.342878 -1798.483465
111215  gdb_111216                  COC1C2CC1C2OC       3.02989    1.094270    0.937040   1.7338   80.23 -0.2417  0.0936  0.3354  1350.1643  0.181715 -424.151282 -424.142159 -424.141215 -424.185572  33.710 -1939.908933 -1952.848169 -1964.703069 -1798.544333
111216  gdb_111217                  COC1C2NC1C2CO       4.03973    0.944740    0.876720   2.0740   76.54 -0.2330  0.0675  0.3004  1381.8292  0.170782 -440.178178 -440.169102 -440.168157 -440.212790  33.496 -1808.182244 -1820.261792 -1831.523068 -1673.397076
111217  gdb_111218                  COC1C2NC1C2OC       3.03834    1.088680    0.929640   2.6902   77.16 -0.2355  0.0832  0.3187  1342.3082  0.169920 -440.180780 -440.171671 -440.170727 -440.215259  33.074 -1809.815022 -1821.873863 -1833.135767 -1674.946395
111218  gdb_111219                  COC1C2OC1C2CO       3.08540    1.021250    0.889720   3.5364   72.75 -0.2344  0.0645  0.2989  1360.7102  0.157202 -460.057903 -460.048733 -460.047789 -460.092742  33.119 -1744.979537 -1756.111547 -1766.780455 -1617.074378
111219  gdb_111220                  COC1C2OC1C2OC       3.12521    1.074860    0.922280   2.7839   73.08 -0.2360  0.0690  0.3050  1336.0779  0.156803 -460.057781 -460.048669 -460.047725 -460.092309  32.715 -1744.902981 -1756.071386 -1766.740294 -1616.802666
111220  gdb_111221                  OCC1C2CC1C2CO       2.75898    1.009760    0.860380   2.6608   79.54 -0.2560  0.0707  0.3267  1412.7655  0.182821 -424.151575 -424.142413 -424.141469 -424.186142  34.434 -1940.092793 -1953.007556 -1964.862456 -1798.902013
111221  gdb_111222                  OCC1C2CN1C2CO       2.68767    1.133210    0.949330   2.6117   75.64 -0.2460  0.0574  0.3034  1299.3647  0.172149 -440.180860 -440.172176 -440.171232 -440.214811  32.999 -1809.865223 -1822.190755 -1833.452659 -1674.665271
111222  gdb_111223                  OCC1C2OC1C2CO       2.94082    0.992520    0.861080   2.5089   71.98 -0.2387  0.0621  0.3008  1382.6174  0.158052 -460.066447 -460.057361 -460.056416 -460.100997  33.426 -1750.340974 -1761.525695 -1772.193975 -1622.254465
111223  gdb_111224                 CCC1C2CC1C=CC2       3.12629    1.204500    1.117420   0.2530   89.93 -0.2282  0.0244  0.2525  1246.8996  0.208159 -351.158875 -351.150625 -351.149681 -351.191435  33.495 -2217.682694 -2232.948106 -2245.988998 -2062.373589
111224  gdb_111225                 CCC1C2CC1N=CO2       3.35151    1.247680    1.159670   2.1172   77.85 -0.2423  0.0182  0.2605  1159.5744  0.173186 -403.146056 -403.138227 -403.137283 -403.178445  30.803 -1924.701252 -1937.563932 -1948.825836 -1788.777155
111225  gdb_111226                 CCC1C2CC=CC1O2       2.65946    1.390450    1.329490   1.7944   81.63 -0.2320  0.0052  0.2372  1117.2978  0.184070 -387.080028 -387.071963 -387.071019 -387.112623  32.065 -2031.872259 -2045.476027 -2057.330927 -1889.700055
111226  gdb_111227                 COC1C2CC1C=CC2       3.28351    1.267890    1.176670   0.8353   83.55 -0.2262  0.0205  0.2467  1163.6809  0.184267 -387.076156 -387.068141 -387.067197 -387.108481  31.875 -2029.442545 -2043.077688 -2054.932588 -1887.100913
111227  gdb_111228                 COC1C2CC1N=CO2       3.53518    1.315200    1.222810   2.2896   71.32 -0.2386  0.0135  0.2521  1077.4518  0.149199 -439.060516 -439.052914 -439.051970 -439.092647  29.226 -1734.690900 -1745.918291 -1755.994203 -1611.719843
111228  gdb_111229                 COC1C2CC=CC1O2       2.66551    1.533220    1.452640   1.7062   75.39 -0.2357  0.0052  0.2409  1024.2083  0.160093 -422.997699 -422.989842 -422.988898 -423.030141  30.413 -1843.876838 -1855.833395 -1866.502303 -1714.723563
111229  gdb_111230                 OCC1C2CC1C=CC2       3.20831    1.223450    1.127970   1.4869   82.95 -0.2281  0.0249  0.2530  1182.5944  0.184724 -387.079426 -387.071387 -387.070443 -387.111880  32.201 -2031.494499 -2045.114582 -2056.969482 -1889.233816
111230  gdb_111231                 OCC1C2CC1N=CO2       3.45746    1.278250    1.175900   2.7199   70.93 -0.2451  0.0176  0.2627  1090.8931  0.149815 -439.066199 -439.058619 -439.057675 -439.098428  29.447 -1738.257033 -1749.498230 -1759.574142 -1615.347473
111231  gdb_111232                 OCC1C2CC=CC1O2       2.69235    1.391610    1.331530   1.5715   74.30 -0.2387 -0.0039  0.2348  1065.1972  0.160709 -422.999378 -422.991521 -422.990577 -423.031987  30.806 -1844.930426 -1856.886982 -1867.555890 -1715.881945
111232  gdb_111233                  CCC1C2CC1CCC2       3.01024    1.155130    1.061280   0.0622   91.66 -0.2668  0.0841  0.3510  1320.3042  0.232278 -352.365836 -352.357198 -352.356254 -352.398832  34.885 -2347.209965 -2364.009008 -2378.235892 -2178.803492
111233  gdb_111234                  CCC1C2CC1COC2       3.21104    1.157030    1.071240   1.4380   84.98 -0.2448  0.0866  0.3313  1268.2207  0.208039 -388.284062 -388.275631 -388.274687 -388.316998  33.326 -2159.562811 -2174.714016 -2187.754908 -2004.233626
111234  gdb_111235                  CCC1C2CC1OCC2       3.13292    1.181190    1.084400   1.4146   84.83 -0.2311  0.0862  0.3173  1265.7627  0.208079 -388.282507 -388.274076 -388.273131 -388.315412  33.529 -2158.587034 -2173.738239 -2186.778504 -2003.238396
111235  gdb_111236                  CCC1C2OCOC1C2       2.72292    1.385920    1.340800   1.4506   77.35 -0.2418  0.0817  0.3235  1109.3485  0.184205 -424.206314 -424.198187 -424.197243 -424.239156  31.906 -1974.442008 -1988.006243 -1999.861143 -1832.168775
111236  gdb_111237                  CCC1C2CCCC1O2       2.58163    1.302960    1.267950   1.7574   83.58 -0.2338  0.0778  0.3116  1187.9720  0.208314 -388.289577 -388.281063 -388.280119 -388.322766  33.467 -2163.023523 -2178.122645 -2191.163537 -2007.853097
111237  gdb_111238                  CCC1C2CN1CCO2       3.24778    1.226400    1.121180   0.2938   81.41 -0.2091  0.0804  0.2895  1214.5139  0.196332 -404.311242 -404.302939 -404.301995 -404.344034  32.736 -2028.014334 -2042.356680 -2054.804576 -1878.972162
111238  gdb_111239                  CCC1C2COCC1O2       2.59623    1.390280    1.315350   1.4526   77.21 -0.2333  0.0757  0.3090  1119.8864  0.184069 -424.207643 -424.199406 -424.198462 -424.240495  31.920 -1975.275968 -1988.771176 -2000.626076 -1833.009010
111239  gdb_111240                  COC1C2CC1CCC2       3.17748    1.211160    1.111030   1.0515   85.11 -0.2399  0.0842  0.3241  1236.9826  0.208189 -388.282527 -388.274087 -388.273143 -388.315345  33.371 -2158.599585 -2173.745142 -2186.786034 -2003.196353
111240  gdb_111241                  COC1C2CC1COC2       3.39660    1.212200    1.122380   1.3472   78.45 -0.2481  0.0874  0.3355  1185.5406  0.184045 -424.200367 -424.192159 -424.191215 -424.233081  31.758 -1970.710212 -1984.223619 -1996.078519 -1828.356658
111241  gdb_111242                  COC1C2CC1OCC2       3.30623    1.238090    1.137450   0.4990   78.25 -0.2247  0.0904  0.3151  1182.9793  0.184007 -424.198670 -424.190422 -424.189478 -424.231403  32.015 -1969.645329 -1983.133635 -1994.988535 -1827.303698
111242  gdb_111243                  COC1C2CC1OCO2       3.50892    1.252960    1.161310   1.2783   70.98 -0.2366  0.0846  0.3212  1130.5434  0.160070 -460.119024 -460.111076 -460.110132 -460.151530  30.488 -1783.333515 -1795.232340 -1805.901249 -1653.964377
111243  gdb_111244                  COC1C2CCCC1O2       2.64334    1.399820    1.356450   1.8226   77.33 -0.2363  0.0789  0.3152  1103.8973  0.184375 -424.209089 -424.200837 -424.199893 -424.242036  31.816 -1976.183346 -1989.669142 -2001.524042 -1833.976001
111244  gdb_111245                  COC1C2COCC1N2       2.66400    1.439760    1.369790   3.2476   74.88 -0.2271  0.0667  0.2937  1071.8373  0.172724 -440.237676 -440.229409 -440.228465 -440.270915  31.025 -1845.517774 -1858.104977 -1869.366881 -1709.871036
111245  gdb_111246                  COC1C2COCC1O2       2.64360    1.483440    1.392780   2.0896   71.15 -0.2332  0.0705  0.3037  1046.9894  0.159828 -460.122527 -460.114392 -460.113448 -460.155493  30.359 -1785.531679 -1797.313160 -1807.982068 -1656.451195
111246  gdb_111247                  OCC1C2CC1CCC2       3.07793    1.172560    1.070920   1.2358   84.67 -0.2590  0.0783  0.3373  1255.0949  0.208776 -388.286592 -388.278130 -388.277186 -388.319529  33.653 -2161.150409 -2176.282161 -2189.323053 -2005.821851
111247  gdb_111248                  OCC1C2CC1COC2       3.28895    1.175330    1.081750   2.4476   78.01 -0.2446  0.0735  0.3181  1202.2845  0.184576 -424.204689 -424.196453 -424.195509 -424.237528  32.062 -1973.422306 -1986.918142 -1998.773042 -1831.147191
111248  gdb_111249                  OCC1C2CC1OCC2       3.01328    1.226410    1.133790   2.5921   77.74 -0.2315  0.0735  0.3051  1185.2400  0.184603 -424.202078 -424.193831 -424.192887 -424.234886  32.284 -1971.783880 -1985.272814 -1997.127714 -1829.489312
111249  gdb_111250                  OCC1C2OCOC1C2       2.65785    1.547160    1.458320   2.4868   69.65 -0.2437  0.0756  0.3193  1000.6647  0.161638 -460.127251 -460.119695 -460.118751 -460.159341  30.031 -1788.496031 -1800.640841 -1811.309749 -1658.865850
111250  gdb_111251                  OCC1C2CCCC1O2       2.58754    1.347250    1.304190   2.7648   76.58 -0.2346  0.0664  0.3010  1116.5120  0.184924 -424.209215 -424.200923 -424.199979 -424.242330  32.169 -1976.262412 -1989.723107 -2001.578007 -1834.160489
111251  gdb_111252                  OCC1C2CN1CCO2       3.34481    1.270480    1.143200   2.1359   74.01 -0.2245  0.0721  0.2966  1135.4970  0.173708 -440.234419 -440.226669 -440.225725 -440.266680  30.747 -1843.473977 -1856.385603 -1867.647507 -1707.213536
111252  gdb_111253                  OCC1C2COCC1O2       2.63841    1.379840    1.306870   0.3763   69.92 -0.2398  0.0543  0.2942  1072.5335  0.160661 -460.126853 -460.118818 -460.117873 -460.159619  30.713 -1788.246283 -1800.090515 -1810.758796 -1659.040297
111253  gdb_111254               CC12CC1C(CO)C2=O       3.08479    1.243600    0.991570   3.8468   76.24 -0.2437 -0.0198  0.2238  1227.2193  0.158241 -423.017429 -423.008345 -423.007401 -423.051289  33.709 -1856.257591 -1867.444194 -1878.113102 -1727.994124
111254  gdb_111255               CC12CN1C(CO)C2=O       2.91219    1.237110    0.974070   2.7641   73.21 -0.2451 -0.0275  0.2175  1228.8163  0.146065 -439.054366 -439.045268 -439.044324 -439.088491  33.160 -1730.831719 -1741.120357 -1751.196269 -1609.111916
111255  gdb_111256               CC12NC1C(CO)C2=O       3.14593    1.249090    0.996050   4.5383   72.75 -0.2385 -0.0260  0.2125  1206.9477  0.146472 -439.052725 -439.043699 -439.042754 -439.086588  33.157 -1729.801977 -1740.135795 -1750.211080 -1607.917766
111256  gdb_111257               CC12OC1C(CO)C2=O       3.21443    1.253170    1.002880   3.4099   68.92 -0.2477 -0.0365  0.2112  1186.1823  0.133674 -458.936041 -458.927099 -458.926155 -458.969881  32.434 -1668.852655 -1678.350632 -1687.833548 -1553.691576
111257  gdb_111258               CCC1C2CC2(C)C1=O       3.00600    1.217910    0.968840   2.9711   83.73 -0.2310 -0.0066  0.2244  1302.7931  0.181140 -387.095813 -387.086253 -387.085309 -387.130253  35.409 -2041.777489 -2054.443131 -2066.298031 -1900.763039
111258  gdb_111259               CCC1C2CC2(O)C1=O       2.97951    1.251740    0.976600   2.4372   76.85 -0.2389 -0.0124  0.2265  1242.2177  0.157776 -423.017757 -423.008622 -423.007677 -423.051838  34.025 -1856.463414 -1867.618014 -1878.286294 -1728.338626
111259  gdb_111260               CCC1C2NC2(C)C1=O       3.05241    1.232500    0.978290   3.5357   80.29 -0.2289 -0.0140  0.2149  1277.2030  0.169483 -403.131403 -403.121958 -403.121014 -403.165747  34.737 -1915.506363 -1927.354988 -1938.616892 -1780.809046
111260  gdb_111261               CCC1C2OC2(C)C1=O       3.11088    1.236890    0.985150   2.6518   76.36 -0.2358 -0.0247  0.2111  1256.2132  0.156681 -423.015061 -423.005696 -423.004751 -423.049387  34.027 -1854.771649 -1865.781922 -1876.450203 -1726.800602
111261  gdb_111262               CCC1N2CC2(C)C1=O       2.87747    1.233910    0.971370   1.9947   80.56 -0.2361 -0.0186  0.2175  1287.4064  0.169256 -403.134323 -403.124859 -403.123915 -403.168817  34.621 -1917.338689 -1929.175392 -1940.437296 -1782.735499
111262  gdb_111263               CCN1C2CC2(C)C1=O       2.85748    1.312910    1.055740   3.4964   80.67 -0.2268  0.0205  0.2473  1224.8831  0.169900 -403.151479 -403.142096 -403.141152 -403.185939  34.421 -1928.104234 -1939.991764 -1951.253668 -1793.479708
111263  gdb_111264               CCN1C2CC2(O)C1=N       2.82247    1.353030    1.084170   2.9659   77.92 -0.2164  0.0185  0.2349  1170.6748  0.158333 -419.165516 -419.156424 -419.155479 -419.199427  34.183 -1788.308406 -1799.489362 -1810.157642 -1659.716752
111264  gdb_111265               CCN1C2CC2(O)C1=O       2.86313    1.335920    1.063150   3.2703   73.11 -0.2240  0.0075  0.2315  1168.2414  0.146362 -439.070162 -439.061187 -439.060243 -439.104152  33.150 -1740.743851 -1751.109673 -1761.185585 -1618.939335
111265  gdb_111266               CNC1C2NC2(C)C1=O       2.99424    1.233630    0.974000   4.3139   77.56 -0.2161 -0.0169  0.1992  1263.9886  0.158287 -419.167475 -419.158149 -419.157205 -419.201729  34.010 -1789.537696 -1800.571815 -1811.240723 -1661.161278
111266  gdb_111267               CNC1C2OC2(C)C1=O       3.03479    1.239890    0.978540   3.2819   73.77 -0.2214 -0.0279  0.1935  1245.7671  0.145403 -439.050110 -439.040842 -439.039898 -439.084378  33.350 -1728.161041 -1738.343002 -1748.418914 -1606.530972
111267  gdb_111268               COC1C2CC2(C)C1=O       3.05795    1.288590    1.013240   2.2138   77.29 -0.2208 -0.0136  0.2072  1222.3152  0.157242 -423.009709 -423.000356 -422.999412 -423.044062  33.772 -1851.413221 -1862.431024 -1873.099932 -1723.459116
111268  gdb_111269               COC1C2CC2(O)C1=O       3.00753    1.338960    1.031940   1.6590   70.71 -0.2301 -0.0161  0.2140  1155.5756  0.133921 -458.932161 -458.923310 -458.922365 -458.966023  32.289 -1666.417920 -1675.973000 -1685.455289 -1551.270646
111269  gdb_111270               COC1C2NC2(C)C1=O       3.13640    1.274500    1.007830   3.1755   73.89 -0.2202 -0.0222  0.1980  1212.8367  0.145387 -439.040180 -439.030913 -439.029969 -439.074502  33.138 -1721.929877 -1732.112465 -1742.188377 -1600.333693
111270  gdb_111271               COC1C2OC2(C)C1=O       3.20813    1.277120    1.013590   2.6259   69.96 -0.2269 -0.0324  0.1945  1193.3247  0.132593 -458.923192 -458.914012 -458.913068 -458.957473  32.425 -1660.789792 -1670.138421 -1679.621337 -1545.905445
111271  gdb_111272               OCC1C2CC2(O)C1=O       3.07001    1.261570    0.988850   2.8157   69.34 -0.2488 -0.0268  0.2220  1176.6826  0.134620 -458.938599 -458.929828 -458.928884 -458.972299  32.531 -1670.457823 -1680.063104 -1689.546020 -1555.208893
111272  gdb_111273                CC12CC1C(CO)C2O       3.13873    1.205790    1.043290   2.0627   78.63 -0.2374  0.0610  0.2984  1232.5196  0.182107 -424.194899 -424.185638 -424.184694 -424.228405  35.755 -1967.278993 -1980.131632 -1991.986532 -1825.422426
111273  gdb_111274                CC12CN1C(CO)C2O       2.71474    1.275420    1.029150   3.6141   74.97 -0.2403  0.0540  0.2944  1223.4531  0.169748 -440.231685 -440.222174 -440.221229 -440.265799  35.545 -1841.758368 -1853.564950 -1864.826226 -1706.660700
111274  gdb_111275                CC12NC1C(CO)C2O       3.23244    1.215380    1.053180   4.1207   74.62 -0.2333  0.0644  0.2977  1203.9002  0.171356 -440.239854 -440.230980 -440.230035 -440.273062  34.346 -1846.884489 -1859.090794 -1870.352070 -1711.218298
111275  gdb_111276                CC12OC1C(CO)C2O       3.23384    1.256820    1.056910   2.2225   71.45 -0.2431  0.0581  0.3012  1179.3501  0.157714 -460.119476 -460.110429 -460.109485 -460.152847  34.312 -1783.617149 -1794.826342 -1805.495250 -1654.790806
111276  gdb_111277                CC1C(CO)C2CC12C       2.92761    1.158000    0.992330   1.0613   85.69 -0.2420  0.0756  0.3176  1313.4685  0.204661 -388.264381 -388.254426 -388.253481 -388.298675  37.817 -2147.212806 -2161.407687 -2174.447952 -1992.735778
111277  gdb_111278                CC1C(CO)C2CC12O       2.96322    1.171350    0.997760   2.0862   78.14 -0.2459  0.0730  0.3189  1256.6560  0.180990 -424.186973 -424.177287 -424.176343 -424.221005  36.719 -1962.305357 -1974.891305 -1986.746205 -1820.778859
111278  gdb_111279                CC1C(CO)C2NC12C       3.00961    1.168690    0.992450   2.6955   82.01 -0.2207  0.0657  0.2865  1289.2287  0.193225 -404.306118 -404.296247 -404.295303 -404.340502  37.137 -2024.798978 -2038.157390 -2050.605286 -1876.755800
111279  gdb_111280                CC1C(CO)C2OC12C       3.10271    1.183170    1.006670   0.7088   78.49 -0.2432  0.0745  0.3177  1261.4130  0.180424 -424.192955 -424.183213 -424.182269 -424.227178  36.343 -1966.059116 -1978.609923 -1990.464823 -1824.652472
111280  gdb_111281                CC1C(CO)N2CC12C       2.59337    1.268400    1.008700   2.7433   81.68 -0.2352  0.0694  0.3045  1277.4793  0.193416 -404.305877 -404.296175 -404.295231 -404.340046  36.741 -2024.647748 -2038.112209 -2050.560105 -1876.469656
111281  gdb_111282              CCC1C(O)C2(C)CN12       2.70693    1.255010    1.019200   1.7690   82.37 -0.2253  0.0643  0.2896  1286.9280  0.192836 -404.310887 -404.301000 -404.300056 -404.345438  37.027 -2027.791568 -2041.139940 -2053.587836 -1879.853184
111282  gdb_111283                CCC1C2CC2(C)C1C       2.62638    1.179930    0.966060   0.2924   92.95 -0.2404  0.0842  0.3246  1391.9744  0.228117 -352.343486 -352.333298 -352.332354 -352.378073  39.049 -2333.185139 -2349.011543 -2363.238427 -2165.777032
111283  gdb_111284                CCC1C2CC2(C)C1O       2.98178    1.165320    1.000850   1.5443   85.64 -0.2482  0.0657  0.3139  1322.5783  0.204671 -388.271711 -388.261776 -388.260831 -388.306022  37.838 -2151.812447 -2166.019878 -2179.060143 -1997.346087
111284  gdb_111285                CCC1C2CC2(O)C1C       2.66597    1.191350    0.970340   1.4356   85.48 -0.2286  0.0767  0.3052  1335.1729  0.204630 -388.266959 -388.257150 -388.256206 -388.301180  37.762 -2148.830524 -2163.117022 -2176.157914 -1994.307688
111285  gdb_111286                CCC1C2CC2(O)C1O       3.01813    1.180400    1.003920   1.3839   78.13 -0.2371  0.0651  0.3022  1265.6805  0.181235 -424.194208 -424.184677 -424.183733 -424.228083  36.524 -1966.845384 -1979.528596 -1991.383496 -1825.220368
111286  gdb_111287                CCC1C2NC2(C)C1O       3.15522    1.169000    1.020570   2.7226   82.33 -0.2314  0.0725  0.3039  1290.0131  0.193823 -404.316069 -404.306559 -404.305614 -404.349997  36.450 -2031.043320 -2044.628262 -2057.075531 -1882.713998
111287  gdb_111288                CCC1C2OC2(C)C1C       2.78023    1.198380    0.980220   1.7178   85.82 -0.2424  0.0854  0.3277  1343.4691  0.203873 -388.272222 -388.262223 -388.261278 -388.306742  37.608 -2152.133104 -2166.300375 -2179.340640 -1997.797893
111288  gdb_111289                CCC1C2OC2(C)C1O       3.21751    1.180820    1.022420   1.9072   78.44 -0.2452  0.0786  0.3238  1269.0717  0.180837 -424.200542 -424.191042 -424.190098 -424.234543  35.911 -1970.820026 -1983.522691 -1995.377591 -1829.274076
111289  gdb_111290                CCN1C2CC2(O)C1C       2.73357    1.240710    1.011120   0.7174   82.79 -0.1990  0.0746  0.2737  1282.3728  0.192495 -404.300573 -404.290907 -404.289962 -404.334638  37.083 -2021.319441 -2034.806492 -2047.253760 -1873.076087
111290  gdb_111291                COC1C2CC2(C)C1C       2.95465    1.203320    1.026510   1.1144   86.50 -0.2391  0.0795  0.3186  1299.2998  0.204114 -388.261434 -388.251397 -388.250453 -388.296029  37.442 -2145.363537 -2159.506963 -2172.547855 -1991.075389
111291  gdb_111292                COC1C2CC2(C)C1O       3.14856    1.221900    1.054540   1.2999   79.24 -0.2411  0.0743  0.3154  1238.4999  0.181177 -424.190677 -424.181130 -424.180186 -424.224787  35.816 -1964.629650 -1977.302822 -1989.157722 -1823.152098
111292  gdb_111293                COC1C2CC2(O)C1C       2.99108    1.222830    1.032400   2.2144   79.03 -0.2337  0.0742  0.3079  1240.2705  0.180632 -424.184177 -424.174542 -424.173598 -424.218327  36.144 -1960.550842 -1973.168793 -1985.023693 -1819.098390
111293  gdb_111294                COC1C2CC2(O)C1O       3.16533    1.245920    1.058130   2.1185   71.81 -0.2354  0.0724  0.3078  1180.7017  0.157583 -460.112713 -460.103529 -460.102585 -460.146415  34.607 -1779.373306 -1790.496530 -1801.165438 -1650.754668
111294  gdb_111295                COC1C2NC2(C)C1C       3.06294    1.193120    1.029460   2.2426   83.35 -0.2197  0.0733  0.2930  1282.8759  0.192600 -404.299291 -404.289420 -404.288476 -404.333692  36.667 -2020.514974 -2033.873386 -2046.321282 -1872.482463
111295  gdb_111296                COC1C2NC2(C)C1O       3.26293    1.226510    1.070990   2.5558   75.91 -0.2262  0.0701  0.2963  1211.1138  0.169852 -440.230401 -440.221117 -440.220173 -440.264117  34.799 -1840.952646 -1852.901673 -1864.163577 -1705.605230
111296  gdb_111297                COC1C2OC2(C)C1C       3.14639    1.200340    1.032640   2.6848   79.32 -0.2378  0.0780  0.3158  1261.8091  0.179738 -424.185479 -424.175661 -424.174717 -424.219924  36.003 -1961.367858 -1973.870975 -1985.725875 -1820.100522
111297  gdb_111298                COC1C2OC2(C)C1O       3.34512    1.237700    1.073340   2.3210   72.01 -0.2346  0.0770  0.3115  1190.6048  0.156919 -460.114406 -460.105158 -460.104214 -460.148147  34.225 -1780.435678 -1791.518742 -1802.187650 -1651.841514
111298  gdb_111299                OCC1C2CC2(O)C1O       3.17427    1.221330    1.046290   2.9345   71.20 -0.2295  0.0586  0.2881  1176.6388  0.158502 -460.117199 -460.108317 -460.107373 -460.150310  34.507 -1782.188311 -1793.501043 -1804.169951 -1653.198816
111299  gdb_111300              CC1(C)C(CO)C2CN12       2.30955    1.330380    1.138460   2.4224   81.59 -0.2273  0.0684  0.2957  1219.8474  0.192886 -404.300600 -404.290952 -404.290008 -404.334571  36.934 -2021.336383 -2034.834729 -2047.282625 -1873.034044
111300  gdb_111301                CC1(C)C2CC2C1CO       2.07729    1.514210    1.183800   1.1873   85.04 -0.2493  0.0748  0.3241  1195.5977  0.204787 -388.261188 -388.251522 -388.250578 -388.294933  37.673 -2145.209170 -2159.585401 -2172.626293 -1990.387639
111301  gdb_111302                CC1(C)C2CN2C1CO       2.33776    1.347090    1.152670   2.5306   81.07 -0.2369  0.0671  0.3041  1208.1408  0.193357 -404.299920 -404.290424 -404.289480 -404.333657  36.656 -2020.909677 -2034.503405 -2046.951301 -1872.460501
111302  gdb_111303                CC1(C)C2NC2C1CO       2.28150    1.337940    1.135170   2.5219   81.50 -0.2294  0.0701  0.2995  1220.4840  0.193278 -404.301524 -404.291888 -404.290944 -404.335521  37.007 -2021.916202 -2035.422078 -2047.869974 -1873.630177
111303  gdb_111304                CC1(C)C2OC2C1CO       2.31220    1.338650    1.140330   1.7983   77.49 -0.2529  0.0614  0.3143  1201.8226  0.180402 -424.185517 -424.175937 -424.174993 -424.219523  36.309 -1961.391704 -1974.044168 -1985.899068 -1819.848891
111304  gdb_111305                CC1(O)C2CC2C1CO       2.12647    1.530010    1.191090   2.2370   77.86 -0.2398  0.0688  0.3086  1150.1221  0.180999 -424.189478 -424.180050 -424.179106 -424.223059  36.576 -1963.877267 -1976.625112 -1988.480012 -1822.067763
111305  gdb_111306                CC1(O)C2CN2C1CO       2.39881    1.348130    1.148550   2.5794   74.05 -0.2360  0.0594  0.2954  1166.5153  0.169423 -440.226049 -440.216757 -440.215813 -440.259648  35.627 -1838.221727 -1850.165733 -1861.427637 -1702.800892
111306  gdb_111307                CC1(O)C2NC2C1CO       2.14400    1.551420    1.207330   1.4615   74.57 -0.2291  0.0721  0.3012  1122.8660  0.169519 -440.229501 -440.220158 -440.219214 -440.263067  35.866 -1840.387888 -1852.299891 -1863.561795 -1704.946346
111307  gdb_111308                CC1(O)C2OC2C1CO       2.37257    1.339060    1.137100   0.8954   70.41 -0.2522  0.0589  0.3111  1160.0333  0.156495 -460.111563 -460.102152 -460.101208 -460.145504  35.295 -1778.651670 -1789.632450 -1800.301358 -1650.183008
111308  gdb_111309                CCC1C2CC2C1(C)C       2.19608    1.329230    1.117540   0.1763   92.27 -0.2479  0.0862  0.3341  1302.8862  0.228121 -352.340166 -352.330229 -352.329285 -352.374294  38.965 -2331.101809 -2347.085718 -2361.312602 -2163.405676
111309  gdb_111310                CCC1C2CC2C1(C)O       2.24863    1.331420    1.114930   1.1875   85.10 -0.2401  0.0742  0.3143  1260.9659  0.204263 -388.267697 -388.257948 -388.257004 -388.301719  37.940 -2149.293626 -2163.617774 -2176.658666 -1994.645916
111310  gdb_111311                CCC1C2NC2C1(C)O       2.30182    1.334030    1.128010   0.5408   81.88 -0.2278  0.0761  0.3039  1236.1223  0.192721 -404.307789 -404.298102 -404.297158 -404.341841  37.246 -2025.847546 -2039.321419 -2051.769315 -1877.596034
111311  gdb_111312                CCC1C2OC2C1(C)C       2.27946    1.333800    1.136660   1.7007   85.04 -0.2482  0.0831  0.3314  1258.4070  0.203714 -388.265047 -388.255236 -388.254292 -388.299222  37.557 -2147.630727 -2161.915970 -2174.956862 -1993.079026
111312  gdb_111313                CCC1C2OC2C1(C)O       2.30997    1.351370    1.141040   1.1066   77.95 -0.2454  0.0724  0.3178  1212.6290  0.180037 -424.191748 -424.182186 -424.181241 -424.225749  36.412 -1965.301712 -1977.965471 -1989.819744 -1823.755762
111313  gdb_111314                CCC1N2CC2C1(C)C       2.28908    1.340060    1.142330   1.5727   88.51 -0.2246  0.0820  0.3065  1268.0798  0.216353 -368.378752 -368.368850 -368.367906 -368.412926  38.215 -2206.710700 -2221.827391 -2235.461279 -2045.420806
111314  gdb_111315                CCC1N2CC2C1(C)O       2.34388    1.342300    1.138520   2.5243   81.42 -0.2237  0.0676  0.2913  1226.7165  0.192477 -404.305131 -404.295444 -404.294499 -404.339144  37.174 -2024.179627 -2037.653500 -2050.100768 -1875.903643
111315  gdb_111316                COC1C2CC2C1(C)C       2.07123    1.572260    1.219000   1.0139   85.62 -0.2386  0.0802  0.3188  1187.8884  0.204040 -388.258404 -388.248597 -388.247653 -388.292466  37.434 -2143.462185 -2157.749937 -2170.790829 -1988.839575
111316  gdb_111317                COC1C2CC2C1(C)O       2.10956    1.586070    1.225290   1.1467   78.62 -0.2398  0.0781  0.3180  1145.3342  0.180312 -424.185844 -424.176237 -424.175293 -424.219820  36.352 -1961.596899 -1974.232420 -1986.087320 -1820.035261
111317  gdb_111318                COC1C2CN2C1(C)C       2.34332    1.440640    1.220350   1.6472   82.39 -0.2322  0.0753  0.3075  1179.5471  0.192351 -404.299457 -404.289773 -404.288828 -404.333552  36.559 -2020.619141 -2034.094896 -2046.542165 -1872.394612
111318  gdb_111319                COC1C2NC2C1(C)C       2.27415    1.457920    1.208490   2.3684   82.80 -0.2258  0.0795  0.3053  1186.4176  0.192423 -404.295731 -404.286017 -404.285072 -404.329910  36.652 -2018.281042 -2031.737973 -2044.185241 -1870.109224
111319  gdb_111320                COC1C2NC2C1(C)O       2.15545    1.576290    1.228270   1.7234   75.41 -0.2259  0.0745  0.3003  1126.5202  0.168756 -440.221766 -440.212278 -440.211334 -440.255652  35.614 -1835.534106 -1847.355121 -1858.617025 -1700.293366
111320  gdb_111321                COC1C2OC2C1(C)C       2.29886    1.459420    1.212890   2.2056   78.81 -0.2427  0.0751  0.3178  1168.6148  0.179588 -424.179533 -424.169874 -424.168930 -424.213753  35.937 -1957.636690 -1970.239581 -1982.094481 -1816.228164
111321  gdb_111322                COC1C2OC2C1(C)O       2.35462    1.460330    1.210180   1.8759   71.61 -0.2445  0.0696  0.3141  1127.3018  0.155817 -460.105906 -460.096456 -460.095511 -460.140028  34.864 -1775.101852 -1786.058159 -1796.726439 -1646.746768
111322  gdb_111323                CCC1C2CC2C11CC1       2.35990    1.407040    1.057280   0.2509   89.76 -0.2404  0.0904  0.3308  1264.7292  0.205893 -351.115909 -351.106972 -351.106028 -351.149364  35.280 -2190.721143 -2205.555456 -2218.596348 -2035.973658
111323  gdb_111324                CCC1C2CC2C11CO1       2.40257    1.407310    1.051850   1.7438   82.29 -0.2481  0.0805  0.3286  1229.9458  0.181917 -387.041335 -387.032636 -387.031692 -387.074743  33.628 -2007.592054 -2020.797981 -2032.652881 -1865.930014
111324  gdb_111325                CCC1C2NC2C11CC1       2.42148    1.408010    1.065590   1.5310   86.59 -0.2227  0.0816  0.3044  1241.8488  0.194406 -367.153569 -367.144737 -367.143793 -367.186992  34.528 -2065.748960 -2079.759981 -2092.207877 -1917.358770
111325  gdb_111326                CCC1C2NC2C11CN1       2.43451    1.415020    1.065090   1.3599   82.74 -0.2251  0.0762  0.3014  1219.7506  0.183244 -383.195215 -383.186545 -383.185601 -383.228552  33.587 -1943.278029 -1956.501526 -1968.356426 -1801.211246
111326  gdb_111327                CCC1C2NC2C11CO1       2.46560    1.408050    1.060450   1.5580   78.99 -0.2342  0.0692  0.3034  1206.7361  0.170402 -403.078087 -403.069492 -403.068547 -403.111447  32.898 -1882.050093 -1894.432101 -1905.693377 -1746.735307
111327  gdb_111328                CCC1C2OC2C11CC1       2.46271    1.407710    1.069770   1.7289   82.54 -0.2478  0.0824  0.3302  1222.7284  0.181639 -387.037808 -387.029056 -387.028112 -387.071236  33.776 -2005.378829 -2018.551498 -2030.406398 -1863.729340
111328  gdb_111329                CCC1C2OC2C11CN1       2.47656    1.414630    1.069380   1.9164   78.70 -0.2415  0.0750  0.3165  1200.6153  0.170469 -403.078527 -403.069940 -403.068996 -403.111857  32.829 -1882.326197 -1894.713225 -1905.975129 -1746.992586
111329  gdb_111330                CCC1C2OC2C11CO1       2.50898    1.407670    1.065090   0.6746   75.03 -0.2521  0.0719  0.3241  1187.4227  0.157637 -422.960858 -422.952352 -422.951408 -422.994200  32.127 -1820.758779 -1832.308082 -1842.976990 -1692.170262
111330  gdb_111331                CCC1N2CC2C11CC1       2.49715    1.404490    1.076050   1.5001   86.11 -0.2226  0.0840  0.3066  1232.1374  0.194217 -367.154095 -367.145263 -367.144319 -367.187490  34.455 -2066.079030 -2080.090051 -2092.537947 -1917.671269
111331  gdb_111332                CCC1N2CC2C11CN1       2.51356    1.411170    1.075460   2.0762   82.43 -0.2294  0.0717  0.3011  1210.0060  0.183042 -383.195457 -383.186798 -383.185854 -383.228743  33.500 -1943.429886 -1956.660286 -1968.515186 -1801.331100
111332  gdb_111333                CCC1N2CC2C11CO1       2.55142    1.401690    1.069560   2.3371   78.78 -0.2335  0.0767  0.3102  1197.9232  0.170223 -403.078169 -403.069590 -403.068646 -403.111472  32.792 -1882.101549 -1894.493597 -1905.755501 -1746.750995
111333  gdb_111334                COC1C2CC2C11CC1       2.37941    1.548880    1.132510   1.1849   83.53 -0.2397  0.0861  0.3258  1171.7444  0.182111 -387.034345 -387.025648 -387.024704 -387.067683  33.523 -2003.205766 -2016.412948 -2028.267848 -1861.499801
111334  gdb_111335                COC1C2CC2C11CN1       2.39022    1.555230    1.130000   1.9101   79.81 -0.2379  0.0795  0.3174  1151.4031  0.170895 -403.075849 -403.067301 -403.066357 -403.109121  32.605 -1880.645728 -1893.057229 -1904.319133 -1745.275721
111335  gdb_111336                COC1C2CC2C11CO1       2.42489    1.542730    1.123830   2.0138   76.03 -0.2526  0.0748  0.3274  1139.5021  0.158103 -422.958268 -422.949809 -422.948865 -422.991534  31.900 -1819.133531 -1830.712327 -1841.381235 -1690.497323
111336  gdb_111337                COC1C2CN2C11CC1       2.50913    1.529210    1.148660   1.7251   79.84 -0.2371  0.0713  0.3085  1145.0332  0.170315 -403.072746 -403.064169 -403.063225 -403.106020  32.703 -1878.698568 -1891.091870 -1902.353774 -1743.329816
111337  gdb_111338                COC1C2NC2C11CC1       2.40232    1.554040    1.131420   2.3923   80.36 -0.2236  0.0768  0.3004  1155.7002  0.170391 -403.067340 -403.058700 -403.057756 -403.100782  32.839 -1875.306254 -1887.660024 -1898.921928 -1740.042924
111338  gdb_111339                COC1C2NC2C11CN1       2.25679    1.729800    1.277950   1.4319   75.31 -0.2270  0.0712  0.2982  1057.4575  0.159628 -419.108168 -419.099774 -419.098830 -419.141089  31.909 -1752.322020 -1763.940977 -1774.609885 -1623.109132
111339  gdb_111340                COC1C2NC2C11CO1       2.43888    1.549540    1.122610   2.4051   72.74 -0.2342  0.0638  0.2981  1123.9346  0.146384 -438.990461 -438.982067 -438.981122 -439.023805  31.225 -1690.730757 -1701.461161 -1711.536445 -1568.520869
111340  gdb_111341                COC1C2OC2C11CC1       2.43244    1.554660    1.134010   2.2456   76.35 -0.2415  0.0747  0.3162  1138.0515  0.157605 -422.950761 -422.942193 -422.941249 -422.984229  32.094 -1814.422821 -1825.933218 -1836.602126 -1685.913370
111341  gdb_111342                COC1C2OC2C11CN1       2.44234    1.561110    1.131830   2.4597   72.55 -0.2405  0.0698  0.3102  1117.6449  0.146397 -438.991124 -438.982716 -438.981771 -439.024489  31.171 -1691.146795 -1701.868414 -1711.943698 -1568.950085
111342  gdb_111343                COC1C2OC2C11CO1       2.47101    1.550340    1.126120   1.5285   68.84 -0.2475  0.0669  0.3144  1105.8679  0.133596 -458.872528 -458.864215 -458.863271 -458.905878  30.459 -1628.997676 -1638.890356 -1648.373272 -1513.529118
111343  gdb_111344                OCC1C2CC2C11CC1       2.40634    1.410940    1.062130   1.7258   82.20 -0.2443  0.0695  0.3139  1206.4491  0.182695 -387.036749 -387.028094 -387.027149 -387.070012  33.918 -2004.714297 -2017.947835 -2029.802107 -1862.961269
111344  gdb_111345                OCC1C2CC2C11CN1       2.18467    1.667730    1.139200   2.0390   78.56 -0.2361  0.0582  0.2944  1127.2979  0.171709 -403.079393 -403.070980 -403.070035 -403.112254  32.901 -1882.869620 -1895.365834 -1906.627111 -1747.241707
111345  gdb_111346                OCC1C2CC2C11CO1       2.45186    1.409990    1.055970   2.4696   74.85 -0.2496  0.0645  0.3141  1171.8420  0.158714 -422.961570 -422.953168 -422.952224 -422.994723  32.255 -1821.205566 -1832.820130 -1843.489038 -1692.498450
111346  gdb_111347                OCC1C2CN2C11CC1       2.24316    1.659900    1.158530   1.7080   78.47 -0.2290  0.0633  0.2924  1117.7413  0.171100 -403.076526 -403.068072 -403.067128 -403.109404  33.011 -1881.070552 -1893.541038 -1904.802942 -1745.453307
111347  gdb_111348                OCC1C2NC2C11CC1       2.47519    1.410820    1.070740   2.5351   78.94 -0.2281  0.0693  0.2974  1183.6762  0.171146 -403.074501 -403.065893 -403.064949 -403.107845  33.253 -1879.799846 -1892.173696 -1903.435600 -1744.475020
111348  gdb_111349                OCC1C2NC2C11CN1       2.48468    1.417840    1.069420   1.4988   75.23 -0.2316  0.0643  0.2960  1162.1615  0.159948 -419.116025 -419.107582 -419.106638 -419.149264  32.319 -1757.252358 -1768.840567 -1779.509475 -1628.239018
111349  gdb_111350                OCC1C2NC2C11CO1       2.52045    1.409810    1.064570   2.6397   71.49 -0.2399  0.0622  0.3022  1148.9435  0.147102 -438.998483 -438.990116 -438.989171 -439.031736  31.627 -1695.764634 -1706.511981 -1716.587265 -1573.497643
111350  gdb_111351                OCC1C2OC2C11CC1       2.51198    1.411120    1.074230   1.8654   74.96 -0.2522  0.0610  0.3132  1165.3662  0.158364 -422.958386 -422.949870 -422.948926 -422.991670  32.501 -1819.207577 -1830.750605 -1841.419513 -1690.582665
111351  gdb_111352                OCC1C2OC2C11CN1       2.52424    1.417760    1.073250   0.6129   71.26 -0.2478  0.0562  0.3040  1143.6855  0.147122 -438.999024 -438.990663 -438.989719 -439.032228  31.579 -1696.104116 -1706.855228 -1716.931140 -1573.806377
111352  gdb_111353                OCC1C2OC2C11CO1       2.56057    1.409880    1.068720   1.1052   67.59 -0.2588  0.0538  0.3126  1130.3544  0.134294 -458.880915 -458.872635 -458.871690 -458.914123  30.871 -1634.260594 -1644.173981 -1653.656270 -1518.702929
111353  gdb_111354                OCC1N2CC2C11CC1       2.56494    1.407500    1.083900   2.4690   78.65 -0.2339  0.0639  0.2978  1172.8934  0.171103 -403.075288 -403.066810 -403.065866 -403.108391  32.952 -1880.293695 -1892.749122 -1904.011026 -1744.817640
111354  gdb_111355                OCC1N2CC2C11CN1       2.57578    1.413790    1.081920   1.7755   75.10 -0.2399  0.0563  0.2962  1151.8966  0.159921 -419.116468 -419.108169 -419.107224 -419.149452  31.991 -1757.530345 -1769.208915 -1779.877195 -1628.356990
111355  gdb_111356                OCC1N2CC2C11CO1       2.61751    1.404100    1.076290   2.8513   71.44 -0.2452  0.0591  0.3043  1139.2502  0.147078 -438.998707 -438.990488 -438.989544 -439.031688  31.289 -1695.905196 -1706.745414 -1716.821326 -1573.467522
111356  gdb_111357                 COC1C2CN2C1=NC       2.06525    1.645270    1.019270   3.7045   79.56 -0.2377  0.0056  0.2433  1210.4964  0.157982 -419.143025 -419.133835 -419.132891 -419.177287  33.082 -1774.195101 -1785.314561 -1795.983469 -1645.823703
111357  gdb_111358               CCC1C(C#N)C2CN12       2.29405    1.450840    1.071930   2.4968   78.88 -0.2538  0.0189  0.2727  1183.5131  0.159723 -382.041955 -382.033263 -382.032319 -382.075619  32.320 -1847.448619 -1858.881206 -1869.550114 -1718.957994
111358  gdb_111359                 CCC1C2CC2C1C#C       2.01994    1.629890    1.088580   0.7632   87.61 -0.2526  0.0480  0.3006  1203.8497  0.181651 -349.896177 -349.887027 -349.886083 -349.929894  35.298 -2053.179955 -2066.103503 -2077.958403 -1911.967840
111359  gdb_111360                 CCC1C2CC2C1C#N       2.06190    1.634670    1.101070   4.1057   82.23 -0.2769  0.0286  0.3055  1174.2342  0.171533 -366.005128 -365.996363 -365.995419 -366.038642  33.128 -1972.943517 -1985.219475 -1996.481379 -1837.981391
111360  gdb_111361                 CCC1C2CN2C1C#C       2.07527    1.641600    1.100460   1.7077   84.01 -0.2333  0.0289  0.2622  1175.6115  0.170082 -365.932913 -365.923928 -365.922984 -365.966473  34.350 -1927.627954 -1939.765861 -1951.027765 -1792.694694
111361  gdb_111362                 CCC1C2CN2C1C#N       2.12041    1.644700    1.113450   3.8608   78.64 -0.2547  0.0080  0.2627  1146.7032  0.159809 -382.039590 -382.030956 -382.030011 -382.072983  32.282 -1845.964561 -1857.433543 -1868.101823 -1717.303880
111362  gdb_111363                 CCC1C2NC2C1C#C       2.01343    1.668540    1.094720   2.0368   84.66 -0.2298  0.0491  0.2789  1181.0162  0.170134 -365.933537 -365.924527 -365.923582 -365.967116  34.545 -1928.019520 -1940.141739 -1951.403015 -1793.098182
111363  gdb_111364                 CCC1C2NC2C1C#N       2.05639    1.674480    1.108010   5.2885   79.28 -0.2473  0.0293  0.2767  1150.8016  0.159976 -382.042449 -382.033816 -382.032872 -382.075847  32.391 -1847.758609 -1859.228218 -1869.897126 -1719.101066
111364  gdb_111365                 CCC1C2OC2C1C#C       2.03309    1.684770    1.103010   1.8712   80.71 -0.2484  0.0417  0.2901  1157.6134  0.157303 -385.817809 -385.808883 -385.807939 -385.851403  33.773 -1867.670097 -1878.956474 -1889.625382 -1739.495736
111365  gdb_111366                 CCC1C2OC2C1C#N       2.07712    1.688640    1.115150   4.8971   75.41 -0.2742  0.0210  0.2952  1128.5779  0.147152 -401.925554 -401.917012 -401.916068 -401.958950  31.618 -1786.676883 -1797.315043 -1807.390955 -1664.755649
111366  gdb_111367                 CCN1C2CC2C1C#N       2.14156    1.699740    1.143690   3.4307   79.53 -0.2285  0.0131  0.2415  1126.8478  0.159251 -382.035894 -382.027220 -382.026276 -382.069319  32.506 -1843.645287 -1855.089169 -1865.758077 -1715.004687
111367  gdb_111368                 CNC1C2CN2C1C#N       2.25487    1.533950    1.100390   4.1155   76.08 -0.2371  0.0072  0.2443  1145.6741  0.148416 -398.077148 -398.068533 -398.067589 -398.110814  31.653 -1720.928372 -1731.520097 -1741.596009 -1598.816376
111368  gdb_111369                 CNC1C2NC2C1C#N       2.22388    1.537100    1.092080   5.7249   76.60 -0.2259  0.0297  0.2556  1152.2528  0.148666 -398.081341 -398.072733 -398.071789 -398.115009  31.685 -1723.559518 -1734.155634 -1744.231547 -1601.448776
111369  gdb_111370                 CNC1C2OC2C1C#N       2.24586    1.551750    1.099190   5.1295   72.84 -0.2334  0.0209  0.2543  1131.2942  0.135807 -417.963401 -417.954872 -417.953927 -417.997077  30.943 -1661.822045 -1671.579182 -1681.061470 -1546.453887
111370  gdb_111371                 COC1C2CC2C1C#C       2.02447    1.777360    1.145250   1.1090   81.44 -0.2383  0.0446  0.2829  1128.8899  0.157852 -385.813484 -385.804610 -385.803666 -385.846976  33.546 -1864.956120 -1876.275128 -1886.944036 -1736.717754
111371  gdb_111372                 COC1C2CC2C1C#N       2.05822    1.782710    1.155940   4.1360   76.13 -0.2628  0.0245  0.2873  1101.5059  0.147614 -401.922237 -401.913697 -401.912753 -401.955649  31.444 -1784.595435 -1795.234851 -1805.310763 -1662.684242
111372  gdb_111373                 COC1C2CN2C1C#C       2.07172    1.794140    1.157400   1.6750   77.96 -0.2333  0.0255  0.2588  1101.6345  0.146180 -401.849164 -401.840428 -401.839484 -401.882560  32.636 -1738.741470 -1749.257894 -1759.333806 -1616.820237
111373  gdb_111374                 COC1C2CN2C1C#N       2.11028    1.797340    1.169130   3.7960   72.65 -0.2557  0.0040  0.2597  1074.5060  0.135831 -417.955525 -417.947114 -417.946170 -417.988826  30.609 -1656.879784 -1666.710967 -1676.193883 -1541.276311
111374  gdb_111375                 COC1C2NC2C1C#C       2.02170    1.792440    1.138100   2.3411   78.55 -0.2292  0.0462  0.2754  1116.5367  0.146156 -401.846461 -401.837676 -401.836732 -401.879938  32.851 -1737.045313 -1747.530989 -1757.606901 -1615.174908
111375  gdb_111376                 COC1C2NC2C1C#N       2.05766    1.799330    1.150060   5.4227   73.23 -0.2495  0.0258  0.2752  1088.1041  0.135932 -417.955204 -417.946774 -417.945830 -417.988550  30.738 -1656.678353 -1666.497614 -1675.980530 -1541.103118
111376  gdb_111377                 COC1C2OC2C1C#C       2.04394    1.809170    1.147290   2.7167   74.59 -0.2402  0.0387  0.2789  1093.5952  0.133333 -421.730166 -421.721466 -421.720522 -421.763654  32.076 -1676.340093 -1685.990554 -1695.473470 -1561.214154
111377  gdb_111378                 COC1C2OC2C1C#N       2.08128    1.814540    1.158440   5.3192   69.36 -0.2669  0.0173  0.2842  1066.0462  0.123122 -437.837715 -437.829378 -437.828434 -437.871050  29.957 -1595.223887 -1604.212953 -1613.102873 -1486.379313
111378  gdb_111379               OCC1C(C#C)C2CN12       2.33606    1.441290    1.070810   2.0626   76.60 -0.2449  0.0333  0.2782  1154.9276  0.146972 -401.854721 -401.846058 -401.845113 -401.888180  32.862 -1742.228538 -1752.790769 -1762.866054 -1620.346837
111379  gdb_111380               OCC1C(C#N)C2CN12       2.35111    1.449390    1.076690   2.8859   71.56 -0.2652  0.0122  0.2774  1128.5018  0.136656 -417.961551 -417.953238 -417.952294 -417.994849  30.795 -1660.661153 -1670.553832 -1680.036748 -1545.055797
111380  gdb_111381                 OCC1C2CC2C1C#C       2.16055    1.642780    1.126280   1.8941   80.25 -0.2485  0.0359  0.2844  1126.7325  0.158846 -385.819263 -385.810611 -385.809666 -385.852381  33.584 -1868.582495 -1880.040809 -1890.709090 -1740.109440
111381  gdb_111382                 OCC1C2CC2C1C#N       2.20970    1.644930    1.139640   4.0621   74.82 -0.2625  0.0186  0.2811  1098.6596  0.148439 -401.927298 -401.918916 -401.917972 -401.960396  31.640 -1787.771258 -1798.509820 -1808.585732 -1665.663027
111382  gdb_111383                 OCC1C2CN2C1C#C       2.18416    1.675850    1.138990   1.0155   76.73 -0.2381  0.0173  0.2554  1098.2830  0.147167 -401.854950 -401.846413 -401.845468 -401.888006  32.714 -1742.372237 -1753.013535 -1763.088819 -1620.237651
111383  gdb_111384                 OCC1C2CN2C1C#N       2.23985    1.675170    1.153020   3.0989   71.30 -0.2568 -0.0019  0.2550  1070.5757  0.136610 -417.960741 -417.952440 -417.951495 -417.993817  30.862 -1660.152871 -1670.053080 -1679.535369 -1544.408208
111384  gdb_111385                 OCC1C2NC2C1C#C       2.16677    1.675750    1.134690   2.9374   77.26 -0.2316  0.0369  0.2684  1103.3044  0.147267 -401.856976 -401.848434 -401.847489 -401.890022  32.877 -1743.643571 -1754.281731 -1764.357015 -1621.502709
111385  gdb_111386                 OCC1C2NC2C1C#N       2.21609    1.681420    1.149880   5.3649   71.82 -0.2474  0.0194  0.2668  1074.0177  0.136800 -417.965056 -417.956769 -417.955824 -417.998107  30.956 -1662.860572 -1672.769567 -1682.251855 -1547.100222
111386  gdb_111387                 OCC1C2OC2C1C#C       2.18345    1.694280    1.142730   2.0702   73.40 -0.2510  0.0292  0.2802  1080.6385  0.134422 -421.740808 -421.732353 -421.731409 -421.773858  32.103 -1683.018044 -1692.822244 -1702.305160 -1567.617256
111387  gdb_111388                 OCC1C2OC2C1C#N       2.23815    1.696970    1.157470   4.5399   68.02 -0.2672  0.0107  0.2779  1051.9550  0.123943 -437.847749 -437.839552 -437.838608 -437.880789  30.187 -1601.520312 -1610.597230 -1619.487150 -1492.490623
111388  gdb_111389               CCC1C(C=O)C2CN12       2.10959    1.562680    1.068140   1.6530   79.04 -0.2341 -0.0261  0.2080  1192.3556  0.169669 -403.110301 -403.101172 -403.100227 -403.145185  33.292 -1902.264668 -1914.311586 -1925.572862 -1767.906206
111389  gdb_111390                 CCC1C2CC2C1C=O       2.17652    1.483550    1.099810   2.5619   82.49 -0.2380 -0.0197  0.2183  1206.8545  0.181553 -387.072214 -387.062995 -387.062050 -387.106787  34.111 -2026.968904 -2039.848526 -2051.702799 -1886.037913
111390  gdb_111391                 CCC1C2CC2N1C=O       2.20446    1.558500    1.020640   4.1433   81.47 -0.2314  0.0304  0.2618  1210.8453  0.170639 -403.139136 -403.130192 -403.129248 -403.173551  33.122 -1920.358890 -1932.521897 -1943.783801 -1785.706126
111391  gdb_111392                 CCC1C2CN2C1C=O       2.15442    1.540150    1.096670   3.2788   78.68 -0.2390 -0.0312  0.2078  1181.5555  0.169974 -403.107092 -403.098113 -403.097169 -403.141186  33.174 -1900.250992 -1912.392036 -1923.653940 -1765.396798
111392  gdb_111393                 CCC1C2NC2C1C=O       2.11375    1.412410    0.982570   3.9526   79.40 -0.2267 -0.0199  0.2068  1262.0916  0.170262 -403.111602 -403.102519 -403.101575 -403.146323  33.362 -1903.081057 -1915.156840 -1926.418745 -1768.620311
111393  gdb_111394                 CCC1C2OC2C1C=O       1.99694    1.631710    1.045680   3.0663   75.19 -0.2430 -0.0299  0.2131  1181.8737  0.157508 -422.994648 -422.985725 -422.984781 -423.028959  32.597 -1841.962308 -1853.249940 -1863.918848 -1713.981848
111394  gdb_111395                 CCN1C2CC2C1C=O       1.88998    1.723210    1.045180   2.8763   80.15 -0.2167 -0.0323  0.1845  1198.9345  0.169635 -403.102317 -403.093299 -403.092355 -403.136472  33.476 -1897.254636 -1909.371208 -1920.633112 -1762.438720
111395  gdb_111396                 COC1C2CC2C1C=O       2.21032    1.648270    1.112670   2.5398   75.91 -0.2432 -0.0282  0.2151  1133.1855  0.157782 -422.990163 -422.981281 -422.980337 -423.024266  32.427 -1839.147930 -1850.461290 -1861.130198 -1711.036948
111396  gdb_111397                 COC1C2CN2C1C=O       2.24378    1.692770    1.136790   1.5933   72.12 -0.2454 -0.0356  0.2098  1098.4656  0.146089 -439.026025 -439.017354 -439.016410 -439.059655  31.508 -1713.047487 -1723.604071 -1733.679983 -1591.017067
111397  gdb_111398                 COC1C2NC2C1C=O       2.21771    1.671620    1.118570   3.9046   72.82 -0.2313 -0.0210  0.2103  1111.4556  0.146380 -439.026345 -439.017635 -439.016691 -439.060224  31.640 -1713.248290 -1723.780401 -1733.856313 -1591.374119
111398  gdb_111399                 COC1C2OC2C1C=O       2.15705    1.697550    1.108140   3.2411   68.82 -0.2451 -0.0299  0.2152  1100.8469  0.133474 -458.909065 -458.900345 -458.899401 -458.943454  30.937 -1651.924973 -1661.562256 -1671.045172 -1537.108396
111399  gdb_111400               OCC1C(C=O)C2CN12       2.20555    1.561000    1.105400   3.3110   71.54 -0.2438 -0.0330  0.2108  1120.9501  0.146763 -439.031542 -439.022848 -439.021903 -439.065654  31.739 -1716.509454 -1727.051605 -1737.126890 -1594.781493
111400  gdb_111401                 OCC1C2CC2C1C=O       2.14805    1.524520    1.091700   3.4430   74.96 -0.2460 -0.0237  0.2223  1154.4003  0.158230 -422.993660 -422.984713 -422.983769 -423.028072  32.814 -1841.342329 -1852.614901 -1863.283809 -1713.425247
111401  gdb_111402                 OCC1C2CC2N1C=O       2.50111    1.555670    1.083660   5.2060   73.59 -0.2467  0.0107  0.2574  1114.6936  0.148365 -439.068032 -439.059985 -439.059041 -439.100765  30.663 -1739.407257 -1750.355407 -1760.431319 -1616.813962
111402  gdb_111403                 OCC1C2CN2C1C=O       2.16292    1.653810    1.150650   3.5456   71.47 -0.2390 -0.0248  0.2142  1094.2423  0.146725 -439.028862 -439.020118 -439.019174 -439.063000  31.814 -1714.827730 -1725.338506 -1735.414418 -1593.116084
111403  gdb_111404                 OCC1C2NC2C1C=O       2.05632    1.606030    1.061490   4.7309   71.45 -0.2382 -0.0212  0.2170  1145.6383  0.146482 -439.032248 -439.023289 -439.022345 -439.067019  32.174 -1716.952475 -1727.328337 -1737.404249 -1595.638043
111404  gdb_111405                 OCC1C2OC2C1C=O       2.40001    1.606420    1.141460   4.1079   67.82 -0.2483 -0.0418  0.2066  1069.6589  0.134700 -458.920916 -458.912682 -458.911737 -458.954096  30.475 -1659.361582 -1669.303834 -1678.786123 -1543.786347
111405  gdb_111406                CCC1C(CO)C2CN12       1.98776    1.464960    0.975590   2.5588   81.45 -0.2265  0.0691  0.2956  1295.0880  0.194120 -404.295870 -404.286345 -404.285400 -404.330345  35.680 -2018.368266 -2031.943795 -2044.391064 -1870.382191
111406  gdb_111407                CCC1C(OC)C2CN12       2.16507    1.433810    1.004480   1.7077   82.22 -0.2291  0.0757  0.3048  1284.6637  0.193521 -404.292397 -404.282817 -404.281872 -404.327040  35.324 -2016.188927 -2029.729944 -2042.177212 -1868.308274
111407  gdb_111408                  CCC1C2CC2C1CC       2.50566    1.128270    0.899850   0.1999   92.44 -0.2477  0.0871  0.3348  1456.0648  0.228942 -352.336775 -352.326817 -352.325873 -352.371814  37.886 -2328.973926 -2344.944657 -2359.171541 -2161.849454
111408  gdb_111409                  CCC1C2CC2C1CO       1.86646    1.490410    0.960330   1.1776   85.17 -0.2494  0.0752  0.3246  1328.7927  0.205653 -388.257621 -388.247957 -388.247013 -388.292181  36.580 -2142.970845 -2157.348332 -2170.389224 -1988.660735
111409  gdb_111410                  CCC1C2CC2C1OC       1.90180    1.577630    1.006730   1.0067   86.08 -0.2418  0.0786  0.3205  1296.1354  0.204918 -388.253010 -388.243161 -388.242216 -388.288407  36.317 -2140.077401 -2154.338798 -2167.379063 -1986.292516
111410  gdb_111411                  CCC1C2CN2C1CO       2.09704    1.387070    0.963430   2.6402   81.05 -0.2382  0.0677  0.3059  1305.3413  0.194278 -404.296023 -404.286580 -404.285636 -404.330418  35.547 -2018.464275 -2032.091260 -2044.539156 -1870.427999
111411  gdb_111412                  CCC1C2NC2C1CO       1.89392    1.510840    0.973730   1.4023   81.98 -0.2252  0.0782  0.3034  1299.4006  0.194197 -404.297779 -404.288223 -404.287279 -404.332273  35.830 -2019.566180 -2033.122257 -2045.570153 -1871.592028
111412  gdb_111413                  CCC1C2NC2C1OC       1.92825    1.608250    1.019360   2.1972   82.98 -0.2222  0.0757  0.2979  1266.1319  0.193398 -404.288790 -404.279100 -404.278156 -404.323832  35.569 -2013.925502 -2027.397493 -2039.845389 -1866.295225
111413  gdb_111414                  CCC1C2OC2C1CC       2.60484    1.139540    0.912960   1.6651   85.41 -0.2490  0.0784  0.3274  1410.4738  0.204735 -388.261332 -388.251594 -388.250650 -388.296147  36.345 -2145.299531 -2159.630582 -2172.671474 -1991.149435
111414  gdb_111415                  CCC1C2OC2C1CO       2.00742    1.429250    0.962420   1.7987   77.63 -0.2530  0.0622  0.3152  1291.2039  0.181342 -424.180814 -424.171276 -424.170331 -424.215574  35.160 -1958.440529 -1971.119348 -1982.973621 -1817.370858
111415  gdb_111416                  CCC1C2OC2C1OC       1.95578    1.634150    1.038420   2.1820   78.87 -0.2434  0.0732  0.3166  1238.2387  0.180759 -424.175794 -424.166307 -424.165363 -424.210427  34.648 -1955.290434 -1968.001256 -1979.856156 -1814.141069
111416  gdb_111417                  COC1C2CC2C1CO       2.11505    1.561480    1.050080   0.9764   78.81 -0.2388  0.0721  0.3109  1208.2860  0.182035 -424.177040 -424.167736 -424.166792 -424.211039  34.829 -1956.072310 -1968.897966 -1980.752866 -1814.525105
111417  gdb_111418                  COC1C2CC2C1OC       2.02702    1.666040    1.076350   1.7591   79.53 -0.2379  0.0812  0.3191  1206.0413  0.181378 -424.172343 -424.162959 -424.162015 -424.206698  34.374 -1953.124900 -1965.900356 -1977.755256 -1811.801088
111418  gdb_111419                  COC1C2CN2C1CO       2.21565    1.441960    1.013200   2.2606   74.77 -0.2403  0.0601  0.3004  1224.1678  0.170306 -440.213309 -440.204059 -440.203115 -440.247682  33.875 -1830.227262 -1842.197624 -1853.459528 -1695.292120
111419  gdb_111420                  COC1C2NC2C1CO       2.12954    1.586100    1.058550   1.3145   75.58 -0.2267  0.0759  0.3026  1183.3836  0.170495 -440.213193 -440.204012 -440.203068 -440.247105  34.067 -1830.154471 -1842.168131 -1853.430035 -1694.930047
111420  gdb_111421                  COC1C2NC2C1OC       2.11087    1.710940    1.223880   1.9637   75.14 -0.2189  0.0713  0.2902  1109.7554  0.170136 -440.202443 -440.193278 -440.192333 -440.236293  33.698 -1823.408750 -1835.432450 -1846.693726 -1688.145420
111421  gdb_111422                  COC1C2OC2C1CO       1.91238    1.782030    1.077230   3.2511   71.31 -0.2433  0.0602  0.3035  1156.0543  0.158161 -460.099683 -460.090734 -460.089789 -460.133712  32.816 -1771.196863 -1782.467552 -1793.135833 -1642.783421
111422  gdb_111423                  COC1C2OC2C1OC       2.08190    1.670590    1.078810   3.0329   72.54 -0.2395  0.0712  0.3107  1170.7437  0.156687 -460.086143 -460.076870 -460.075926 -460.120712  32.953 -1762.700391 -1773.767768 -1784.436676 -1634.625804
111423  gdb_111424                  OCC1C2CC2C1CO       1.88515    1.515670    0.970750   2.1822   78.07 -0.2504  0.0720  0.3224  1267.5928  0.182351 -424.177514 -424.168110 -424.167166 -424.211793  35.253 -1956.369749 -1969.132655 -1980.987555 -1814.998246
111424  gdb_111425                  OCC1C2CN2C1CO       2.02143    1.483790    0.988680   3.0890   73.86 -0.2380  0.0601  0.2981  1230.8776  0.171028 -440.217175 -440.208025 -440.207080 -440.251326  34.192 -1832.653212 -1844.686325 -1855.947601 -1697.578762
111425  gdb_111426                  OCC1C2NC2C1CO       1.93497    1.525500    0.986240   1.6133   74.80 -0.2256  0.0756  0.3012  1236.6585  0.170811 -440.218352 -440.209004 -440.208060 -440.252698  34.561 -1833.391790 -1845.300656 -1856.562560 -1698.439705
111426  gdb_111427                  OCC1C2OC2C1CO       1.96332    1.536770    0.994310   1.5724   70.89 -0.2507  0.0686  0.3193  1212.2535  0.157960 -460.102505 -460.093237 -460.092293 -460.136882  33.793 -1772.967694 -1784.038207 -1794.707115 -1644.772625
111427  gdb_111428                CCC1C2CC2C2CC12       2.73736    1.413480    1.127820   0.3161   87.58 -0.2406  0.0775  0.3180  1198.9930  0.207844 -351.139969 -351.131670 -351.130726 -351.172646  33.775 -2205.819009 -2221.053673 -2234.094565 -2050.583323
111428  gdb_111429                CCC1C2CC2C2OC12       2.94796    1.412780    1.151130   1.7678   80.67 -0.2532  0.0757  0.3289  1152.5180  0.183804 -387.071079 -387.063007 -387.062063 -387.103721  32.067 -2026.256681 -2039.856056 -2051.710957 -1884.113970
111429  gdb_111430                CCC1C2NC2C2CN12       2.92304    1.478510    1.189450   2.2063   81.19 -0.2186  0.0714  0.2900  1122.7378  0.184667 -383.223364 -383.215355 -383.214411 -383.255836  31.995 -1960.941780 -1974.580060 -1986.434960 -1818.332202
111430  gdb_111431                CCC1C2NC2C2NC12       2.86282    1.460260    1.166200   2.4080   81.37 -0.2219  0.0649  0.2868  1138.7511  0.184908 -383.221701 -383.213657 -383.212713 -383.254302  32.079 -1959.898232 -1973.514550 -1985.369450 -1817.369603
111431  gdb_111432                CCC1C2NC2C2OC12       2.94225    1.461780    1.175480   3.0266   77.49 -0.2378  0.0688  0.3066  1118.1760  0.172178 -403.106904 -403.098939 -403.097994 -403.139524  31.276 -1900.133020 -1912.910358 -1924.171635 -1764.353878
111432  gdb_111433                CCC1C2OC2C2CN12       2.98280    1.484540    1.198260   0.9872   77.37 -0.2235  0.0703  0.2939  1101.0182  0.171896 -403.108111 -403.100191 -403.099247 -403.140575  31.195 -1900.890423 -1913.696000 -1924.957904 -1765.013390
111433  gdb_111434                CCC1C2OC2C2OC12       2.99629    1.472040    1.185870   3.0159   73.53 -0.2595  0.0571  0.3166  1095.2579  0.159445 -422.990768 -422.982907 -422.981963 -423.023345  30.471 -1839.527573 -1851.481620 -1862.150528 -1710.459012
111434  gdb_111435                COC1C2CC2C2CC12       2.76101    1.558760    1.221880   1.1530   81.07 -0.2397  0.0721  0.3118  1101.9141  0.183938 -387.055727 -387.047689 -387.046744 -387.088187  32.053 -2016.623163 -2030.243874 -2042.098146 -1874.366245
111435  gdb_111436                COC1C2CC2C2NC12       2.88633    1.545140    1.226040   2.4590   78.07 -0.2303  0.0646  0.2949  1083.1264  0.172534 -403.097607 -403.089703 -403.088759 -403.130097  31.133 -1894.299069 -1907.114685 -1918.376589 -1758.438350
111436  gdb_111437                COC1C2CC2C2OC12       2.96865    1.542490    1.233170   2.2028   74.27 -0.2464  0.0617  0.3082  1064.4067  0.159771 -422.982398 -422.974544 -422.973600 -423.014996  30.371 -1834.275323 -1846.233762 -1856.902670 -1705.219939
111437  gdb_111438                COC1C2CC2N2CC12       2.83675    1.581440    1.249570   1.1708   77.58 -0.2254  0.0668  0.2922  1069.0104  0.172109 -403.090003 -403.082108 -403.081163 -403.122344  31.155 -1889.527490 -1902.348754 -1913.610031 -1753.573273
111438  gdb_111439                COC1C2NC2C2NC12       2.91821    1.555030    1.223650   3.1482   75.04 -0.2193  0.0611  0.2805  1067.0382  0.160765 -419.130068 -419.122234 -419.121290 -419.162576  30.422 -1766.064467 -1778.034829 -1788.703737 -1636.592418
111439  gdb_111440                COC1C2NC2C2OC12       3.00386    1.551030    1.229740   3.3587   71.19 -0.2352  0.0569  0.2922  1048.8077  0.148038 -439.014554 -439.006789 -439.005845 -439.047141  29.622 -1705.849331 -1716.974438 -1727.050350 -1583.164419
111440  gdb_111441                COC1C2OC2C2OC12       3.06671    1.556500    1.237290   3.7930   67.21 -0.2511  0.0432  0.2944  1028.4561  0.135297 -458.897674 -458.889995 -458.889051 -458.930274  28.823 -1644.777018 -1655.067538 -1664.550454 -1528.837827
111441  gdb_111442                OCC1C2CC2C2CC12       2.76036    1.441900    1.144700   1.7357   80.01 -0.2467  0.0724  0.3191  1133.6598  0.184760 -387.062070 -387.054089 -387.053145 -387.094501  32.346 -2020.603453 -2034.259931 -2046.114831 -1878.328337
111442  gdb_111443                OCC1C2CC2C2CN12       2.90322    1.470760    1.177370   2.6466   76.81 -0.2287  0.0746  0.3033  1095.0111  0.173078 -403.100825 -403.093045 -403.092100 -403.132991  31.369 -1896.318393 -1909.211820 -1920.473097 -1760.254361
111443  gdb_111444                OCC1C2CC2C2NC12       2.88915    1.441310    1.160100   2.2505   76.84 -0.2392  0.0628  0.3019  1107.5551  0.173314 -403.107515 -403.099605 -403.098661 -403.140035  31.554 -1900.516428 -1913.328279 -1924.590183 -1764.674535
111444  gdb_111445                OCC1C2CC2C2OC12       2.97308    1.440540    1.168170   1.8469   73.04 -0.2552  0.0658  0.3210  1087.7791  0.160528 -422.992783 -422.984957 -422.984013 -423.025265  30.782 -1840.792004 -1852.768013 -1863.436921 -1711.663829
111445  gdb_111446                OCC1C2CC2N2CC12       2.86655    1.446160    1.160330   2.5635   77.05 -0.2248  0.0723  0.2971  1108.6234  0.172659 -403.095944 -403.087989 -403.087045 -403.128382  31.587 -1893.255521 -1906.039135 -1917.301039 -1757.362172
111446  gdb_111447                OCC1C2NC2C2CN12       2.98146    1.491880    1.198660   3.3895   73.75 -0.2308  0.0657  0.2965  1064.1658  0.161611 -419.145685 -419.138046 -419.137102 -419.177794  30.480 -1775.864275 -1787.957001 -1798.625909 -1646.141850
111447  gdb_111448                OCC1C2NC2C2NC12       2.86928    1.509130    1.196240   2.9953   73.62 -0.2288  0.0593  0.2881  1067.6740  0.161809 -419.143856 -419.136074 -419.135130 -419.176330  30.732 -1774.716561 -1786.719553 -1797.388461 -1645.223176
111448  gdb_111449                OCC1C2NC2C2OC12       2.96035    1.501160    1.200670   3.1337   69.79 -0.2399  0.0635  0.3033  1050.4436  0.149011 -439.028771 -439.021074 -439.020130 -439.061185  29.955 -1714.770626 -1725.938404 -1736.014316 -1591.977155
111449  gdb_111450                OCC1C2OC2C2CN12       3.04409    1.495760    1.205970   2.2836   70.00 -0.2356  0.0616  0.2973  1043.5018  0.148838 -439.029834 -439.022301 -439.021357 -439.061893  29.668 -1715.437669 -1726.708358 -1736.784270 -1592.421432
111450  gdb_111451                OCC1C2OC2C2OC12       3.01568    1.510520    1.210330   2.7424   65.90 -0.2609  0.0519  0.3128  1028.4762  0.136218 -458.912190 -458.904585 -458.903641 -458.944581  29.170 -1653.885938 -1664.222894 -1673.705810 -1537.815599
111451  gdb_111452                 CC1=CC2CC2C1CO       2.54283    1.455070    1.031010   1.3677   84.33 -0.2142  0.0298  0.2440  1206.2259  0.182951 -387.087419 -387.078509 -387.077564 -387.120700  34.434 -2036.510178 -2049.583701 -2061.437974 -1894.768446
111452  gdb_111453                 CC1=CC2CN2C1CO       2.16535    1.674950    1.049960   2.4690   80.37 -0.2213  0.0110  0.2323  1173.3757  0.171421 -403.126814 -403.118177 -403.117233 -403.159923  33.281 -1912.626724 -1924.982376 -1936.244280 -1777.154434
111453  gdb_111454                 CC1=CC2NC2C1CO       2.54069    1.493350    1.045710   1.2815   80.85 -0.2207  0.0221  0.2427  1175.8451  0.171513 -403.127247 -403.118440 -403.117496 -403.160554  33.632 -1912.898436 -1925.147411 -1936.409315 -1777.550392
111454  gdb_111455                 CC1=CC2OC2C1CO       2.55768    1.508490    1.053300   0.9997   76.62 -0.2319  0.0082  0.2400  1152.1864  0.158690 -423.011190 -423.002464 -423.001520 -423.044501  32.911 -1852.342562 -1863.753813 -1874.422721 -1723.734593
111455  gdb_111456                 CCC1C2CC2C=C1C       2.06290    1.612070    1.012060   0.2578   91.39 -0.2152  0.0287  0.2440  1274.2835  0.206209 -351.166583 -351.157412 -351.156468 -351.200248  35.741 -2222.519534 -2237.207009 -2250.247902 -2067.903826
111456  gdb_111457                 CCC1C2NC2C=C1C       2.09419    1.634690    1.023660   1.2736   87.92 -0.2220  0.0212  0.2432  1246.9102  0.194809 -367.206180 -367.197115 -367.196171 -367.239849  34.933 -2098.762836 -2112.627648 -2125.075544 -1950.527013
111457  gdb_111458                 CCC1C2OC2C=C1C       2.12124    1.643430    1.030860   1.9279   83.70 -0.2332  0.0075  0.2407  1224.7000  0.182009 -387.090206 -387.081206 -387.080262 -387.123912  34.214 -2038.259046 -2051.276093 -2063.130993 -1896.784004
111458  gdb_111459                 COC1C2CC2C=C1C       2.41843    1.549630    1.058120   1.0320   85.22 -0.2188  0.0197  0.2385  1202.8192  0.182118 -387.078996 -387.069885 -387.068941 -387.113150  34.198 -2031.224670 -2044.172063 -2056.026963 -1890.030753
111459  gdb_111460                 COC1C2NC2C=C1C       2.45734    1.551790    1.058850   2.1635   81.72 -0.2207  0.0131  0.2338  1184.1469  0.170636 -403.114441 -403.105473 -403.104528 -403.148411  33.405 -1904.862555 -1917.010502 -1928.271779 -1769.930550
111460  gdb_111461                 COC1C2OC2C=C1C       2.16400    1.772240    1.082400   2.2436   77.26 -0.2391 -0.0008  0.2383  1148.1255  0.157969 -423.000668 -422.991863 -422.990918 -423.034342  32.559 -1845.739912 -1857.101590 -1867.769871 -1717.359729
111461  gdb_111462                 CCC1C2CC2CC1=O       2.69418    1.396130    1.042820   2.6966   81.77 -0.2361 -0.0165  0.2196  1216.9273  0.182983 -387.118854 -387.110193 -387.109249 -387.152331  33.424 -2056.235924 -2069.465696 -2081.320596 -1914.617183
111462  gdb_111463                 CCC1C2CC2NC1=O       2.70444    1.448890    1.056230   3.4895   78.75 -0.2364  0.0260  0.2624  1181.3329  0.172454 -403.187050 -403.178608 -403.177663 -403.220177  32.648 -1950.425356 -1962.903373 -1974.164649 -1814.964361
111463  gdb_111464                 CCC1C2CC2OC1=N       2.69523    1.457060    1.058240   2.7905   79.46 -0.2486  0.0243  0.2729  1181.3499  0.171922 -403.159001 -403.150602 -403.149658 -403.192217  32.413 -1932.824356 -1945.329356 -1956.591260 -1797.419209
111464  gdb_111465                 CCC1C2CC2OC1=O       2.72878    1.470530    1.068600   4.0179   74.49 -0.2648  0.0085  0.2732  1156.9733  0.159824 -423.061902 -423.053664 -423.052720 -423.094957  31.427 -1884.164798 -1895.882274 -1906.551182 -1755.396187
111465  gdb_111466                 CCC1C2CN2CC1=O       2.75868    1.406260    1.049320   1.7958   78.20 -0.2268 -0.0256  0.2012  1189.9560  0.171203 -403.152945 -403.144402 -403.143458 -403.186390  32.528 -1929.024162 -1941.438800 -1952.700704 -1793.762714
111466  gdb_111467                 CCC1C2NC2CC1=O       2.71831    1.426790    1.051810   3.8542   78.64 -0.2354 -0.0131  0.2223  1188.9115  0.171642 -403.161486 -403.152966 -403.152021 -403.194926  32.587 -1934.383716 -1946.812787 -1958.074064 -1799.119131
111467  gdb_111468                 CCC1C2OC2CC1=O       2.73125    1.444080    1.056400   2.8164   74.81 -0.2442 -0.0214  0.2228  1166.7571  0.158775 -423.045012 -423.036549 -423.035605 -423.078577  31.840 -1873.566171 -1885.142458 -1895.811366 -1745.117589
111468  gdb_111469                 CCC1N2CC2CC1=O       2.35624    1.555750    1.057960   1.7523   78.40 -0.2265 -0.0241  0.2023  1183.4201  0.171088 -403.155743 -403.147201 -403.146257 -403.189182  32.569 -1930.779932 -1943.195198 -1954.457102 -1795.514720
111469  gdb_111470                 CCN1C2CC2CC1=O       2.29810    1.661530    1.110100   3.5506   79.45 -0.2251  0.0327  0.2578  1149.0404  0.172150 -403.186767 -403.178236 -403.177292 -403.220420  32.363 -1950.247771 -1962.669939 -1973.931843 -1815.116846
111470  gdb_111471                 CCN1C2CC2NC1=O       2.37140    1.683190    1.140390   3.7109   75.54 -0.2205  0.0599  0.2803  1112.0355  0.160733 -419.242235 -419.233748 -419.232804 -419.275865  32.049 -1836.450269 -1848.010867 -1858.679775 -1707.682285
111471  gdb_111472                 CCN1C2CC2OC1=O       2.40009    1.692320    1.142290   4.7296   71.69 -0.2368  0.0555  0.2922  1095.2810  0.148278 -439.118784 -439.110569 -439.109625 -439.152281  30.627 -1771.254594 -1782.097322 -1792.173234 -1649.140715
111472  gdb_111473                 CNC1C2CC2OC1=O       2.69599    1.568070    1.110390   4.4445   71.56 -0.2287  0.0072  0.2359  1106.0920  0.148663 -439.095469 -439.087383 -439.086439 -439.128320  30.660 -1756.624222 -1767.547898 -1777.623810 -1634.104972
111473  gdb_111474                 COC1C2CC2CC1=O       2.70278    1.508740    1.097930   2.4666   75.46 -0.2245 -0.0245  0.1999  1137.4878  0.159077 -423.030125 -423.021689 -423.020744 -423.063474  31.800 -1864.224445 -1875.817674 -1886.485954 -1735.640321
111474  gdb_111475                 COC1C2CC2NC1=O       2.69046    1.583630    1.117920   2.9951   72.50 -0.2275  0.0161  0.2436  1099.2429  0.148528 -439.098419 -439.090186 -439.089242 -439.131448  31.036 -1758.475373 -1769.306806 -1779.382718 -1636.067820
111475  gdb_111476                 COC1C2CC2OC1=N       2.65182    1.612870    1.124300   2.1703   73.18 -0.2466  0.0133  0.2600  1096.0946  0.148018 -439.070714 -439.062545 -439.061601 -439.103810  30.771 -1741.090236 -1751.961830 -1762.037742 -1618.724726
111476  gdb_111477                 COC1C2CC2OC1=O       2.70795    1.610210    1.132670   3.4036   68.22 -0.2469 -0.0028  0.2441  1074.9928  0.135868 -458.972419 -458.964392 -458.963448 -459.005363  29.828 -1691.680178 -1701.752325 -1711.235241 -1575.956851
111477  gdb_111478                 COC1C2CN2CC1=O       2.74745    1.529310    1.105600   1.1595   71.94 -0.2234 -0.0352  0.1882  1110.1084  0.147210 -439.062491 -439.054147 -439.053202 -439.095966  30.944 -1735.930230 -1746.692009 -1756.767294 -1613.802546
111478  gdb_111479                 COC1C2NC2CC1=O       2.77124    1.509550    1.103670   3.7918   72.24 -0.2236 -0.0197  0.2039  1116.5600  0.147586 -439.069961 -439.061672 -439.060728 -439.103090  31.020 -1740.617722 -1751.414015 -1761.489927 -1618.272920
111479  gdb_111480                 COC1C2OC2CC1=O       2.79997    1.520030    1.106820   3.3728   68.38 -0.2329 -0.0283  0.2046  1096.8216  0.134727 -458.952659 -458.944427 -458.943482 -458.985876  30.264 -1679.280600 -1689.224108 -1698.706396 -1563.728583
111480  gdb_111481                 OCC1C2CC2CC1=O       2.79857    1.433870    1.069570   3.7495   74.31 -0.2503 -0.0309  0.2193  1140.6010  0.160311 -423.044803 -423.036776 -423.035832 -423.077481  31.393 -1873.435022 -1885.284902 -1895.953810 -1744.429839
111481  gdb_111482                 OCC1C2CC2NC1=O       2.84666    1.480500    1.089190   4.8367   71.31 -0.2472  0.0127  0.2599  1103.7434  0.149950 -439.113936 -439.106186 -439.105242 -439.146213  30.445 -1768.212430 -1779.346950 -1789.422862 -1645.332991
111482  gdb_111483                 OCC1C2CC2OC1=N       2.84269    1.489210    1.093320   3.8364   72.09 -0.2480  0.0108  0.2588  1101.8805  0.149423 -439.086955 -439.079273 -439.078329 -439.119227  30.185 -1751.281610 -1762.458800 -1772.534712 -1628.399033
111483  gdb_111484                 OCC1C2CC2OC1=O       2.87054    1.496760    1.099490   4.4037   67.14 -0.2632 -0.0051  0.2581  1082.5248  0.137163 -458.987259 -458.979660 -458.978716 -459.019492  29.396 -1700.992411 -1711.333132 -1720.816048 -1584.822925
111484  gdb_111485                 OCC1C2CN2CC1=O       2.88058    1.438720    1.077940   2.2129   70.87 -0.2404 -0.0398  0.2006  1113.8488  0.148530 -439.078098 -439.070195 -439.069251 -439.110706  30.499 -1745.723763 -1756.762274 -1766.838186 -1623.052029
111485  gdb_111486                 OCC1C2NC2CC1=O       2.83546    1.460120    1.081700   4.7845   71.19 -0.2449 -0.0271  0.2178  1112.6568  0.148996 -439.087389 -439.079512 -439.078568 -439.119959  30.557 -1751.553949 -1762.608775 -1772.684687 -1628.858369
111486  gdb_111487                 OCC1C2OC2CC1=O       2.86088    1.472700    1.086840   3.7553   67.42 -0.2575 -0.0355  0.2220  1091.3615  0.136118 -458.970303 -458.962490 -458.961546 -459.002918  29.821 -1690.352369 -1700.558803 -1710.041719 -1574.422591
111487  gdb_111488                 OCC1N2CC2CC1=O       2.38393    1.764120    1.272480   1.7617   70.56 -0.2314 -0.0348  0.1966  1022.7615  0.148347 -439.078015 -439.070020 -439.069076 -439.110711  30.753 -1745.671680 -1756.652460 -1766.728372 -1623.055166
111488  gdb_111489                  CC1CC2CC2C1CO       2.55745    1.343650    1.088740   1.1482   84.19 -0.2597  0.0746  0.3343  1222.4562  0.207384 -388.286351 -388.277355 -388.276411 -388.319556  35.581 -2160.999179 -2175.795841 -2188.836733 -2005.838794
111489  gdb_111490                  CC1CC2CN2C1CO       2.32134    1.486020    1.109980   2.8533   80.51 -0.2361  0.0738  0.3099  1186.3717  0.195768 -404.326866 -404.318041 -404.317097 -404.360047  34.523 -2037.818535 -2051.833321 -2064.281217 -1889.020463
111490  gdb_111491                  CC1CC2NC2C1CO       2.41143    1.464700    1.049620   1.2995   80.97 -0.2354  0.0722  0.3076  1207.6579  0.195545 -404.327437 -404.318378 -404.317434 -404.361334  34.931 -2038.176842 -2052.044791 -2064.492687 -1889.828067
111491  gdb_111492                  CC1CC2OC2C1CO       2.41793    1.470610    1.051820   2.4463   76.90 -0.2518  0.0676  0.3195  1187.8396  0.183044 -424.211617 -424.202750 -424.201806 -424.245249  34.086 -1977.769689 -1990.869566 -2002.724466 -1835.992188
111492  gdb_111493                  CC1CN2CC2C1CO       2.62828    1.350270    1.092230   2.2023   80.58 -0.2238  0.0708  0.2946  1196.9228  0.195640 -404.322625 -404.313718 -404.312774 -404.355851  34.690 -2035.157269 -2049.120599 -2061.568495 -1886.387435
111493  gdb_111494                  CC1OC2CC2C1CO       2.64528    1.385470    1.104960   2.4474   77.16 -0.2238  0.0704  0.2942  1169.3014  0.182891 -424.207058 -424.198217 -424.197273 -424.240337  34.295 -1974.908875 -1988.025068 -1999.879968 -1832.909863
111494  gdb_111495                CCC1C(O)CC2CN12       2.46650    1.447050    1.139670   2.4681   81.43 -0.2229  0.0670  0.2899  1188.2994  0.195098 -404.333933 -404.324987 -404.324043 -404.367274  34.841 -2042.253141 -2056.191998 -2068.639894 -1893.555471
111495  gdb_111496                  CCC1C2CC2CC1C       2.49259    1.305860    1.067090   0.2401   91.34 -0.2582  0.0756  0.3337  1295.5529  0.230533 -352.363413 -352.354058 -352.353113 -352.397002  37.028 -2345.689510 -2362.038630 -2376.264886 -2177.655150
111496  gdb_111497                  CCC1C2CC2CC1O       2.62543    1.342660    1.107770   1.6097   84.31 -0.2551  0.0667  0.3218  1226.2091  0.206613 -388.293154 -388.283842 -388.282898 -388.327146  35.977 -2165.268123 -2179.866492 -2192.907384 -2010.601587
111497  gdb_111498                  CCC1C2CC2OC1C       2.33559    1.435510    1.075940   1.3987   84.25 -0.2240  0.0791  0.3031  1242.2569  0.206255 -388.285182 -388.276048 -388.275104 -388.318877  35.583 -2160.265621 -2174.975687 -2188.016579 -2005.412715
111498  gdb_111499                  CCC1C2CN2CC1O       2.77029    1.338540    1.128800   1.5518   81.05 -0.2203  0.0631  0.2834  1194.3304  0.195348 -404.331597 -404.322695 -404.321750 -404.364861  34.722 -2040.787280 -2054.753748 -2067.201016 -1892.041291
111499  gdb_111500                  CCC1C2NC2CC1O       2.77546    1.347710    1.151520   3.1462   81.12 -0.2442  0.0690  0.3132  1183.6259  0.196339 -404.344572 -404.336030 -404.335086 -404.377516  34.041 -2048.929209 -2063.121580 -2075.569476 -1899.982418
111500  gdb_111501                  CCC1C2OC2CC1C       2.63388    1.322840    1.101970   1.7791   84.26 -0.2516  0.0792  0.3308  1235.7801  0.206547 -388.294650 -388.285662 -388.284718 -388.327920  35.236 -2166.206876 -2181.008558 -2194.049450 -2011.087279
111501  gdb_111502                  CCC1C2OC2CC1O       2.81401    1.356250    1.154440   2.4962   77.20 -0.2565  0.0810  0.3375  1163.9418  0.183457 -424.227724 -424.219215 -424.218270 -424.260695  33.442 -1987.876976 -2001.201502 -2013.055775 -1845.684692
111502  gdb_111503                  CN1CC2OC2C1CO       2.46201    1.554480    1.086000   2.5181   74.71 -0.2152  0.0837  0.2989  1143.8785  0.171600 -440.251222 -440.242655 -440.241711 -440.284472  32.729 -1854.018011 -1866.416961 -1877.678865 -1718.378176
111503  gdb_111504                  COC1C2CC2CC1C       1.96263    1.827340    1.105830   1.0825   85.02 -0.2480  0.0760  0.3240  1199.6040  0.206556 -388.283978 -388.274892 -388.273948 -388.317540  35.223 -2159.510100 -2174.250287 -2187.291179 -2004.573735
111504  gdb_111505                  COC1C2CC2CC1O       2.75232    1.402710    1.177680   2.0887   77.96 -0.2515  0.0685  0.3200  1147.3774  0.183760 -424.213565 -424.204997 -424.204052 -424.246660  33.375 -1978.992076 -1992.279579 -2004.133852 -1836.877603
111505  gdb_111506                  COC1C2CC2OC1C       2.41266    1.585890    1.113370   2.0452   78.57 -0.2306  0.0743  0.3049  1163.2436  0.181934 -424.201978 -424.192993 -424.192049 -424.235784  33.974 -1971.721129 -1984.746961 -1996.601861 -1830.052815
111506  gdb_111507                  COC1C2CN2CC1C       1.99449    1.849180    1.123330   1.5052   81.58 -0.2233  0.0747  0.2980  1169.5312  0.194876 -404.319918 -404.310963 -404.310019 -404.353412  34.266 -2033.458602 -2047.391812 -2059.839708 -1884.856941
111507  gdb_111508                  COC1C2CN2CC1O       2.48223    1.588420    1.131930   1.4969   74.81 -0.2267  0.0576  0.2843  1124.8057  0.171148 -440.239357 -440.230530 -440.229586 -440.272783  33.287 -1846.572617 -1858.808415 -1870.070319 -1711.043223
111508  gdb_111509                  COC1C2NC2CC1C       2.43556    1.484560    1.146260   2.5497   82.00 -0.2300  0.0701  0.3001  1182.0642  0.195210 -404.324279 -404.315279 -404.314335 -404.357893  34.414 -2036.195169 -2050.100141 -2062.548037 -1887.668809
111509  gdb_111510                  COC1C2NC2CC1O       2.82227    1.451560    1.218280   2.8773   74.64 -0.2349  0.0674  0.3023  1101.7661  0.172316 -440.257079 -440.248762 -440.247818 -440.289736  32.491 -1857.693331 -1870.249159 -1881.511063 -1721.681383
111510  gdb_111511                  COC1C2OC2CC1C       2.50406    1.477380    1.154500   2.4171   78.14 -0.2425  0.0742  0.3167  1161.8774  0.182374 -424.209326 -424.200404 -424.199459 -424.242949  33.659 -1976.332065 -1989.397430 -2001.251703 -1834.548917
111511  gdb_111512                  COC1C2OC2CC1O       2.86368    1.460350    1.220970   2.7781   70.72 -0.2462  0.0725  0.3187  1082.9209  0.159387 -460.139687 -460.131377 -460.130433 -460.172414  31.933 -1796.299733 -1807.971401 -1818.640309 -1667.069275
111512  gdb_111513                OCC1C(O)CC2CN12       2.45664    1.628650    1.325400   4.0817   73.87 -0.2268  0.0530  0.2798  1046.1050  0.172573 -440.256988 -440.248692 -440.247747 -440.289424  32.839 -1857.636228 -1870.205233 -1881.466510 -1721.485600
111513  gdb_111514                  OCC1C2CC2CC1O       2.75724    1.389970    1.153150   2.7565   77.02 -0.2435  0.0585  0.3020  1140.4891  0.184467 -424.219699 -424.211259 -424.210315 -424.252374  33.695 -1982.841216 -1996.209040 -2008.063941 -1840.463189
111514  gdb_111515                  OCC1C2CN2CC1O       2.84349    1.391200    1.157770   1.9922   73.43 -0.2278  0.0532  0.2810  1115.9225  0.172784 -440.255212 -440.246899 -440.245955 -440.287830  32.777 -1856.521772 -1869.080110 -1880.342014 -1720.485351
111515  gdb_111516                  OCC1C2NC2CC1O       2.84998    1.418770    1.196300   4.1230   73.50 -0.2426  0.0636  0.3062  1096.5207  0.173964 -440.269011 -440.261116 -440.260172 -440.301192  31.881 -1865.180769 -1878.001405 -1889.263309 -1728.870126
111516  gdb_111517                  OCC1C2OC2CC1O       2.88866    1.426730    1.197840   3.0575   69.64 -0.2551  0.0758  0.3309  1078.1847  0.160933 -460.151618 -460.143718 -460.142774 -460.183878  31.386 -1803.786543 -1815.715489 -1826.384397 -1674.263038
111517  gdb_111518              CCC1C2CC3(CC3)C12       3.16194    1.126960    1.028370   0.2069   90.09 -0.2377  0.0933  0.3310  1314.4268  0.206040 -351.114513 -351.105598 -351.104653 -351.148120  35.148 -2189.845140 -2204.693258 -2217.733523 -2035.193037
111518  gdb_111519              CCC1C2CC3(CO3)C12       3.18370    1.163950    1.056840   1.8361   82.88 -0.2570  0.0800  0.3369  1255.0792  0.182175 -387.042058 -387.033430 -387.032486 -387.075476  33.443 -2008.045743 -2021.296223 -2033.151123 -1866.389979
111519  gdb_111520                CCC1C2N1CC21CC1       4.61189    0.902830    0.857430   1.4148   87.80 -0.2227  0.0802  0.3029  1470.6341  0.194168 -367.156909 -367.148031 -367.147087 -367.190491  34.420 -2067.844840 -2081.826996 -2094.274892 -1919.554424
111520  gdb_111521                CCC1C2N1CC21CN1       4.73722    0.901530    0.854880   2.2139   84.17 -0.2216  0.0712  0.2928  1446.5466  0.182918 -383.198106 -383.189391 -383.188447 -383.231573  33.518 -1945.092157 -1958.287417 -1970.142317 -1803.106951
111521  gdb_111522                CCC1C2N1CC21CO1       4.87108    0.898050    0.851750   2.3975   80.34 -0.2340  0.0759  0.3099  1429.3775  0.170124 -403.080976 -403.072367 -403.071423 -403.114393  32.785 -1883.862967 -1896.236189 -1907.498093 -1748.583949
111522  gdb_111523              CCC1C2OC3(CC3)C12       3.43225    1.130960    1.038240   1.4646   83.20 -0.2237  0.0777  0.3015  1274.4506  0.181574 -387.032425 -387.023705 -387.022761 -387.065964  33.846 -2002.000949 -2015.193698 -2027.048598 -1860.421113
111523  gdb_111524              CCN1C2CC3(CC3)C12       3.31658    1.160470    1.061860   1.0414   87.03 -0.2283  0.0887  0.3170  1265.5195  0.194111 -367.150760 -367.142016 -367.141072 -367.184180  34.282 -2063.986288 -2078.052529 -2090.500425 -1915.594214
111524  gdb_111525              CCN1C2CC3(CN3)C12       3.35651    1.171770    1.070670   2.0723   83.40 -0.2238  0.0741  0.2980  1239.1337  0.182835 -383.192149 -383.183540 -383.182596 -383.225600  33.384 -1941.354086 -1954.615861 -1966.470761 -1799.358840
111525  gdb_111526              CCN1C2CC3(CO3)C12       3.34065    1.197810    1.090470   1.7131   79.82 -0.2325  0.0800  0.3125  1207.6802  0.170148 -403.076501 -403.068006 -403.067062 -403.109875  32.626 -1881.054864 -1893.499622 -1904.761526 -1745.748863
111526  gdb_111527              COC1C2CC3(CC3)C12       3.20120    1.231860    1.112490   1.1688   83.45 -0.2381  0.0908  0.3290  1209.5477  0.182037 -387.029807 -387.021130 -387.020186 -387.063167  33.462 -2000.358130 -2013.577862 -2025.432762 -1858.665970
111527  gdb_111528              COC1C2CC3(CO3)C12       3.33422    1.233400    1.122270   2.7766   76.40 -0.2473  0.0804  0.3277  1169.0128  0.158109 -422.955903 -422.947515 -422.946571 -422.989097  31.748 -1817.649472 -1829.272821 -1839.941729 -1688.968084
111528  gdb_111529              COC1C2OC3(CC3)C12       2.87622    1.428180    1.157990   2.4987   76.09 -0.2241  0.0707  0.2948  1124.5526  0.157516 -422.942893 -422.934442 -422.933498 -422.976060  32.150 -1809.485580 -1821.069396 -1831.738304 -1680.787249
111529  gdb_111530              OCC1C2CC3(CC3)C12       2.51858    1.432750    1.112620   1.1715   82.82 -0.2390  0.0769  0.3160  1174.5622  0.182781 -387.034068 -387.025454 -387.024510 -387.067343  33.771 -2003.031946 -2016.291211 -2028.146111 -1861.286448
111530  gdb_111531              OCC1C2CC3(CC3)N12       2.57310    1.482700    1.147360   2.0850   78.80 -0.2335  0.0629  0.2964  1130.6190  0.170943 -403.075273 -403.066778 -403.065834 -403.108316  33.092 -1880.284283 -1892.729041 -1903.990945 -1744.770577
111531  gdb_111532              OCC1C2CC3(CN3)C12       2.39333    1.675360    1.211180   3.4682   78.66 -0.2407  0.0675  0.3082  1082.9635  0.172646 -403.082207 -403.074276 -403.073332 -403.114365  31.925 -1884.635430 -1897.434104 -1908.696008 -1748.566379
111532  gdb_111533              OCC1C2CC3(CO3)C12       2.40923    1.694000    1.220040   3.4563   75.03 -0.2460  0.0693  0.3154  1063.5838  0.159646 -422.965496 -422.957525 -422.956580 -422.997826  31.528 -1823.669166 -1835.554186 -1846.222467 -1694.445610
111533  gdb_111534                OCC1C2N1CC21CC1       4.82091    0.911250    0.860680   2.5426   80.19 -0.2333  0.0711  0.3044  1396.8336  0.171281 -403.079080 -403.070639 -403.069695 -403.112285  32.705 -1882.673210 -1895.151854 -1906.413758 -1747.261160
111534  gdb_111535                OCC1C2N1CC21CN1       4.94964    0.909200    0.857730   2.0958   76.60 -0.2308  0.0633  0.2941  1373.5628  0.159999 -419.119983 -419.111696 -419.110751 -419.153098  31.819 -1759.736039 -1771.422139 -1782.090419 -1630.644887
111535  gdb_111536                OCC1C2N1CC21CO1       5.08826    0.905090    0.854120   1.8221   72.81 -0.2436  0.0669  0.3105  1357.0765  0.147191 -439.002665 -438.994479 -438.993535 -439.035731  31.100 -1698.388877 -1709.249802 -1719.325714 -1576.004541
111536  gdb_111537              OCC1C2OC3(CC3)C12       3.44348    1.145830    1.055040   1.9905   75.62 -0.2321  0.0682  0.3003  1205.6918  0.158420 -422.953625 -422.945208 -422.944264 -422.986935  32.461 -1816.220006 -1827.825158 -1838.494066 -1687.611409
111537  gdb_111538              CC12C3C(CN13)C2CO       2.68426    1.475770    1.097680   2.2851   78.57 -0.2317  0.0726  0.3043  1147.9796  0.170902 -403.077633 -403.069147 -403.068203 -403.110512  32.766 -1881.765204 -1894.215610 -1905.477514 -1746.148587
111538  gdb_111539              CC12C3CC(C13)C2CO       2.56151    1.448970    1.114660   1.7337   81.53 -0.2389  0.0643  0.3032  1168.4294  0.182891 -387.036874 -387.028290 -387.027346 -387.070007  33.559 -2004.792736 -2018.070827 -2029.925727 -1862.958132
111539  gdb_111540              CC12C3CC(C1CO)N23       2.56241    1.561670    1.172110   2.8337   78.13 -0.2357  0.0687  0.3044  1110.6858  0.171210 -403.088971 -403.080410 -403.079466 -403.122118  32.715 -1888.879901 -1901.283244 -1912.545148 -1753.431456
111540  gdb_111541              CC12C3CN(C13)C2CO       2.69843    1.487600    1.151370   2.8814   77.97 -0.2299  0.0645  0.2943  1125.0213  0.171312 -403.066200 -403.057829 -403.056885 -403.099107  32.591 -1874.590894 -1887.113463 -1898.375367 -1738.991846
111541  gdb_111542              CC12C3OC(C13)C2CO       2.64923    1.478420    1.140380   2.0846   73.88 -0.2316  0.0570  0.2886  1119.2292  0.158413 -422.952483 -422.944019 -422.943075 -422.985756  32.304 -1815.503391 -1827.079050 -1837.747958 -1686.871576
111542  gdb_111543                CCC1C2CC3C2C13C       2.53615    1.446330    1.115490   0.2791   89.03 -0.2366  0.0886  0.3252  1221.5434  0.206199 -351.116477 -351.107663 -351.106719 -351.149703  34.847 -2191.077568 -2205.989064 -2219.029956 -2036.186384
111543  gdb_111544                CCC1C2CC3C2C13O       2.59941    1.444060    1.122530   1.1436   81.41 -0.2361  0.0766  0.3127  1174.8291  0.182635 -387.038231 -387.029732 -387.028788 -387.071173  33.681 -2005.644266 -2018.975695 -2030.830595 -1863.689807
111544  gdb_111545                CCC1C2CC3N2C13C       2.61105    1.442420    1.115410   1.7816   85.02 -0.2349  0.0773  0.3121  1203.7167  0.194721 -367.169155 -367.160410 -367.159466 -367.202434  33.950 -2075.529316 -2089.594930 -2102.042826 -1927.048764
111545  gdb_111546                CCC1C2CN3C2C13C       2.62777    1.444000    1.125290   1.6538   85.32 -0.2304  0.0833  0.3137  1197.0059  0.194400 -367.156593 -367.147853 -367.146909 -367.189883  34.051 -2067.646548 -2081.715299 -2094.163195 -1919.172898
111546  gdb_111547                CCC1C2OC3C2C13C       2.60741    1.466150    1.133530   1.7602   81.49 -0.2241  0.0773  0.3014  1177.9158  0.181741 -387.031963 -387.023287 -387.022343 -387.065209  33.569 -2001.711039 -2014.931399 -2026.786299 -1859.947344
111547  gdb_111548                CCC1C2OC3C2C13O       2.67767    1.461940    1.139690   0.7932   73.86 -0.2192  0.0679  0.2871  1131.8890  0.158178 -422.952685 -422.944348 -422.943403 -422.985591  32.375 -1815.630148 -1827.285500 -1837.953781 -1686.768037
111548  gdb_111549                CCC1N2CC3C2C13C       2.63782    1.475430    1.140850   1.7303   85.39 -0.2166  0.0848  0.3014  1185.1459  0.194438 -367.145067 -367.136352 -367.135408 -367.178190  34.102 -2060.413879 -2074.498318 -2086.946214 -1911.835435
111549  gdb_111550                CCC1N2CC3C2C13O       2.70697    1.469830    1.146240   2.1706   77.95 -0.2162  0.0695  0.2857  1139.3361  0.170946 -403.066043 -403.057684 -403.056740 -403.098839  32.847 -1874.492375 -1887.022474 -1898.284378 -1738.823674
111550  gdb_111551                COC1C2CC3C2C13C       2.56731    1.567370    1.186310   0.9975   82.69 -0.2382  0.0898  0.3280  1138.0595  0.182301 -387.037650 -387.029023 -387.028079 -387.070788  33.188 -2005.279683 -2018.530791 -2030.385691 -1863.448216
111551  gdb_111552                COC1C2CC3C2C13O       2.63872    1.564260    1.195030   1.0843   75.04 -0.2421  0.0825  0.3246  1091.5705  0.158773 -422.959124 -422.950854 -422.949909 -422.991910  31.979 -1819.670678 -1831.368074 -1842.036354 -1690.733267
111552  gdb_111553                COC1C2CC3N2C13C       2.63684    1.560180    1.183250   1.4595   78.82 -0.2410  0.0733  0.3142  1122.2979  0.170730 -403.087965 -403.079379 -403.078435 -403.121236  32.344 -1888.248627 -1900.636282 -1911.898186 -1752.877993
111553  gdb_111554                COC1C2CN3C2C13C       2.66309    1.566810    1.199200   2.4640   78.97 -0.2333  0.0824  0.3157  1112.5743  0.170483 -403.076942 -403.068405 -403.067461 -403.110084  32.377 -1881.331595 -1893.749998 -1905.011902 -1745.880013
111554  gdb_111555                COC1C2OC3C2C13C       2.62448    1.601180    1.203640   2.0555   75.21 -0.2258  0.0773  0.3032  1094.6883  0.157822 -422.948020 -422.939538 -422.938594 -422.981299  31.844 -1812.702819 -1824.267182 -1834.936090 -1684.074769
111555  gdb_111556                COC1C2OC3C2C13O       2.70319    1.596750    1.211950   0.9577   67.51 -0.2206  0.0700  0.2906  1048.3191  0.134251 -458.868474 -458.860345 -458.859401 -458.901424  30.635 -1626.453755 -1636.461896 -1645.944812 -1510.734193
111556  gdb_111557                OCC1C2CC3C2C13O       2.62756    1.625220    1.241720   2.6620   74.48 -0.2233  0.0602  0.2835  1050.5273  0.159464 -422.959787 -422.951678 -422.950734 -422.992208  32.181 -1820.086717 -1831.885141 -1842.554049 -1690.920264
111557  gdb_111558                OCC1C2OC3C2C13O       2.64821    1.675540    1.270580   2.0031   66.52 -0.2169  0.0565  0.2733  1000.6137  0.135401 -458.874680 -458.866892 -458.865948 -458.906851  30.594 -1630.348076 -1640.570197 -1650.053113 -1514.139684
111558  gdb_111559                OCC1N2CC3C2C13O       2.61552    1.644900    1.235020   0.7683   70.72 -0.2177  0.0510  0.2687  1034.5717  0.147586 -438.985990 -438.977857 -438.976913 -439.018723  31.507 -1687.925164 -1698.819348 -1708.895260 -1565.331868
111559  gdb_111560                CCC1C2CC3C2CC13       3.22004    1.362330    1.208570   0.0413   88.64 -0.2677  0.0898  0.3575  1159.4186  0.208900 -351.126994 -351.119341 -351.118397 -351.159003  31.888 -2197.677080 -2213.317114 -2226.358006 -2042.022218
111560  gdb_111561                CCC1C2CC3C2OC13       3.14604    1.400940    1.189880   1.6718   80.82 -0.2349  0.0781  0.3130  1130.4918  0.184572 -387.048600 -387.041021 -387.040076 -387.080828  30.684 -2012.150907 -2026.059644 -2037.913916 -1869.748407
111561  gdb_111562                CCC1C2NC3C2OC13       3.19710    1.423200    1.208510   1.2297   77.41 -0.2271  0.0684  0.2955  1101.8600  0.173046 -403.086121 -403.078687 -403.077743 -403.118135  30.012 -1887.091500 -1900.202046 -1911.463950 -1750.932088
111562  gdb_111563                CCC1C2OC3C2OC13       3.44844    1.385990    1.232490   0.3802   73.42 -0.2414  0.0618  0.3032  1078.5593  0.160351 -422.971705 -422.964390 -422.963445 -423.003684  29.229 -1827.565369 -1839.862036 -1850.530316 -1698.121558
111563  gdb_111564                COC1C2CC3C2CC13       3.33702    1.458120    1.283760   0.9848   82.02 -0.2455  0.0912  0.3367  1076.2716  0.184925 -387.045707 -387.038276 -387.037332 -387.077539  30.266 -2010.335523 -2024.337131 -2036.192031 -1867.684530
111564  gdb_111565                COC1C2CC3C2OC13       3.25764    1.506190    1.278230   0.8804   74.19 -0.2318  0.0731  0.3049  1041.3574  0.160785 -422.965510 -422.958217 -422.957273 -422.997372  28.963 -1823.677951 -1835.988423 -1846.657331 -1694.160721
111565  gdb_111566                COC1C2CN3C2CC13       3.31817    1.489710    1.278400   1.8845   78.42 -0.2217  0.0897  0.3114  1058.3252  0.173230 -403.079762 -403.072405 -403.071461 -403.111562  29.519 -1883.101171 -1896.260034 -1907.521938 -1746.807471
111566  gdb_111567                COC1C2NC3C2NC13       3.46196    1.498910    1.309660   2.1773   74.64 -0.2166  0.0688  0.2854  1022.7811  0.161992 -419.119126 -419.111883 -419.110938 -419.150999  28.857 -1759.198264 -1771.539483 -1782.207764 -1629.327746
111567  gdb_111568                COC1C2NC3C2OC13       3.31775    1.507680    1.274220   0.6165   70.87 -0.2209  0.0607  0.2816  1026.6106  0.148983 -438.996425 -438.989211 -438.988266 -439.028289  28.377 -1694.473220 -1705.944085 -1716.019369 -1571.334619
111568  gdb_111569                COC1C2OC3C2OC13       3.55493    1.506380    1.318850   1.0723   66.84 -0.2396  0.0522  0.2919   990.1776  0.136226 -458.882283 -458.875147 -458.874202 -458.914322  27.593 -1635.119027 -1645.750284 -1655.232573 -1518.827804
111569  gdb_111570                OCC1C2CC3C2CC13       3.12443    1.405570    1.191390   1.2890   81.73 -0.2605  0.0795  0.3400  1110.8387  0.185360 -387.047759 -387.040271 -387.039327 -387.079657  30.702 -2011.623172 -2025.589012 -2037.443912 -1869.013594
111570  gdb_111571                OCC1C2CC3C2OC13       3.18118    1.430570    1.211990   2.9263   73.83 -0.2360  0.0736  0.3096  1065.5239  0.161189 -422.968963 -422.961648 -422.960704 -423.000849  29.381 -1825.844740 -1838.141406 -1848.810314 -1696.342570
111571  gdb_111572                OCC1C2CN3C2CC13       3.24244    1.408540    1.205420   1.9336   77.94 -0.2247  0.0747  0.2994  1085.6267  0.173686 -403.082058 -403.074660 -403.073716 -403.113962  29.917 -1884.541931 -1897.675067 -1908.936971 -1748.313493
111572  gdb_111573                OCC1C2NC3C2OC13       3.23877    1.454380    1.230690   2.2990   70.26 -0.2280  0.0688  0.2968  1036.9820  0.149646 -439.007112 -438.999888 -438.998944 -439.039004  28.726 -1701.179409 -1712.643998 -1722.719910 -1578.058378
111573  gdb_111574                OCC1C2OC3C2OC13       3.52565    1.405710    1.245480   1.2937   65.93 -0.2483  0.0515  0.2997  1016.0242  0.137027 -458.892003 -458.884908 -458.883963 -458.923991  27.936 -1641.218414 -1651.875399 -1661.357688 -1524.895188
111574  gdb_111575                CCC1C2CC3CC1C23       3.07047    1.337370    1.221970   0.1451   88.11 -0.2538  0.0814  0.3352  1167.9064  0.207924 -351.121095 -351.113067 -351.112123 -351.153622  32.595 -2193.975404 -2209.380123 -2222.421015 -2038.645592
111575  gdb_111576                CCC1C2CC3CC1N23       3.15179    1.346990    1.230520   1.8115   83.94 -0.2177  0.0722  0.2899  1144.6184  0.196524 -367.163445 -367.155509 -367.154565 -367.195990  31.679 -2071.946239 -2086.519508 -2098.967404 -1923.005096
111576  gdb_111577                CCC1C2CC3OC1C23       3.22454    1.358970    1.254560   1.6509   81.11 -0.2343  0.0728  0.3071  1119.1891  0.183849 -387.045963 -387.038158 -387.037214 -387.078458  31.056 -2010.496165 -2024.263085 -2036.117985 -1868.261210
111577  gdb_111578                CCC1C2CN3CC1C23       3.20162    1.337370    1.228690   1.6699   84.30 -0.2023  0.0803  0.2826  1142.9119  0.196392 -367.152515 -367.144638 -367.143694 -367.184980  31.622 -2065.087566 -2079.697858 -2092.145754 -1916.096221
111578  gdb_111579                CCC1C2OC3CN1C23       3.24178    1.438610    1.317640   0.4666   77.56 -0.2099  0.0687  0.2786  1063.0502  0.172124 -403.076213 -403.068591 -403.067647 -403.108398  30.211 -1880.874141 -1893.866715 -1905.128619 -1744.822032
111579  gdb_111580                CCN1C2CN3CC1C23       3.35880    1.391380    1.270380   1.2044   81.88 -0.1920  0.0739  0.2660  1097.6090  0.184396 -383.191455 -383.183731 -383.182787 -383.223707  30.848 -1940.918595 -1954.735716 -1966.590616 -1798.170965
111580  gdb_111581                COC1C2CC3CC1C23       3.12039    1.454470    1.330460   1.0290   81.55 -0.2399  0.0781  0.3180  1073.1961  0.184203 -387.040674 -387.032898 -387.031953 -387.072984  30.844 -2007.177270 -2020.962388 -2032.816661 -1864.826226
111581  gdb_111582                COC1C2CC3CC1N23       3.20296    1.463510    1.341060   1.7139   77.48 -0.2220  0.0628  0.2848  1050.7642  0.172741 -403.081195 -403.073514 -403.072569 -403.113520  29.953 -1884.000391 -1896.955942 -1908.217218 -1748.036134
111582  gdb_111583                COC1C2CC3OC1C23       3.19058    1.524790    1.391800   1.6345   74.46 -0.2280  0.0673  0.2953  1011.7386  0.160161 -422.961545 -422.954029 -422.953085 -422.993780  29.239 -1821.189878 -1833.360415 -1844.029323 -1691.906709
111583  gdb_111584                COC1C2CN3CC1C23       3.25168    1.457960    1.342140   2.1495   77.75 -0.2032  0.0768  0.2800  1046.8929  0.172625 -403.071778 -403.064154 -403.063210 -403.103993  29.888 -1878.091139 -1891.082458 -1902.344362 -1742.057855
111584  gdb_111585                OCC1C2CC3CC1C23       3.13259    1.343620    1.228900   1.1647   81.12 -0.2549  0.0735  0.3284  1112.3385  0.184522 -387.041040 -387.033235 -387.032291 -387.073443  31.297 -2007.406939 -2021.173859 -2033.028759 -1865.114253
111585  gdb_111586                OCC1C2CC3CC1N23       3.21362    1.356500    1.240060   2.8630   77.03 -0.2190  0.0661  0.2851  1087.6575  0.173134 -403.083036 -403.075332 -403.074388 -403.115452  30.365 -1885.155635 -1898.096753 -1909.358657 -1749.248481
111586  gdb_111587                OCC1C2CC3CN1C23       3.21375    1.416860    1.287810   2.6074   77.12 -0.2130  0.0630  0.2760  1057.4342  0.173222 -403.074476 -403.066929 -403.065984 -403.106544  30.268 -1879.784158 -1892.823795 -1904.085072 -1743.658631
111587  gdb_111588                OCC1C2CC3OC1C23       3.23093    1.395420    1.280960   2.2125   73.50 -0.2406  0.0568  0.2973  1050.9311  0.160655 -422.966507 -422.958955 -422.958010 -422.998916  29.733 -1824.303577 -1836.451524 -1847.119805 -1695.129595
111588  gdb_111589                OCC1C2CN3CC1C23       3.26904    1.345470    1.237100   1.9568   77.35 -0.2034  0.0678  0.2712  1086.3520  0.172993 -403.072357 -403.064717 -403.063773 -403.104641  30.316 -1878.454467 -1891.435745 -1902.697649 -1742.464481
111589  gdb_111590                OCC1C2OC3CN1C23       3.36326    1.388480    1.284630   1.7577   70.38 -0.2158  0.0514  0.2672  1032.8041  0.148878 -438.995020 -438.987666 -438.986721 -439.027038  28.850 -1693.591570 -1704.974583 -1715.049868 -1570.549605
111590  gdb_111591                CCC1C2CC3CC2C13       3.67173    1.193040    1.149570   0.1059   88.96 -0.2653  0.0898  0.3551  1217.4535  0.208835 -351.129255 -351.121500 -351.120555 -351.161544  31.923 -2199.095878 -2214.671906 -2227.712171 -2043.616718
111591  gdb_111592                CCC1C2CC3OC2C13       3.82057    1.194400    1.146460   1.7867   80.93 -0.2363  0.0834  0.3197  1176.6267  0.184638 -387.050551 -387.042996 -387.042052 -387.082735  30.610 -2013.375177 -2027.298974 -2039.153874 -1870.945066
111592  gdb_111593                CCC1C2OC3CC2C13       4.14970    1.209670    1.174140   1.4801   81.78 -0.2382  0.0837  0.3218  1163.4928  0.184338 -387.053117 -387.045516 -387.044571 -387.085396  30.681 -2014.985365 -2028.880297 -2040.734569 -1872.614868
111593  gdb_111594                CCN1C2CC3OC2C13       4.22393    1.231390    1.150790   1.2093   78.14 -0.2139  0.0760  0.2898  1141.0494  0.172360 -403.082393 -403.074974 -403.074030 -403.114261  30.043 -1884.752147 -1897.872105 -1909.134009 -1748.501118
111594  gdb_111595                COC1C2CC3CC2C13       4.08539    1.258740    1.217930   0.9868   82.19 -0.2459  0.0880  0.3339  1125.7875  0.185032 -387.049794 -387.042323 -387.041379 -387.081753  30.205 -2012.900152 -2026.876660 -2038.731560 -1870.328853
111595  gdb_111596                COC1C2CC3CN2C13       4.16653    1.278790    1.233990   1.1309   78.46 -0.2291  0.0751  0.3042  1098.7374  0.173322 -403.082467 -403.075074 -403.074130 -403.114462  29.418 -1884.798583 -1897.934856 -1909.196760 -1748.627247
111596  gdb_111597                COC1C2CC3OC2C13       4.24224    1.263450    1.220070   2.0205   74.17 -0.2380  0.0818  0.3198  1082.5634  0.160820 -422.969857 -422.962584 -422.961640 -423.001727  28.879 -1826.405733 -1838.728754 -1849.397662 -1696.893523
111597  gdb_111598                COC1C2CN3CC2C13       4.22860    1.270060    1.233430   2.5872   78.60 -0.2221  0.0807  0.3028  1099.4643  0.173303 -403.075531 -403.068168 -403.067224 -403.107451  29.413 -1880.446180 -1893.601279 -1904.863183 -1744.227781
111598  gdb_111599                COC1C2OC3CC2C13       4.25000    1.302670    1.255870   1.7360   75.15 -0.2341  0.0806  0.3147  1072.4269  0.160464 -422.968076 -422.960704 -422.959760 -423.000254  28.951 -1825.288139 -1837.549037 -1848.217945 -1695.969202
111599  gdb_111600                OCC1C2CC3CC2C13       3.74164    1.190580    1.147670   1.6011   81.40 -0.2528  0.0712  0.3240  1161.7583  0.185565 -387.049336 -387.041835 -387.040891 -387.081409  30.635 -2012.612753 -2026.570436 -2038.425336 -1870.112989
111600  gdb_111601                OCC1C2CC3CC2N13       3.63687    1.303720    1.243870   2.6647   77.79 -0.2362  0.0785  0.3148  1086.3117  0.174161 -403.087551 -403.080317 -403.079373 -403.119301  29.594 -1887.988838 -1901.224886 -1912.486790 -1751.663763
111601  gdb_111602                OCC1C2CC3CN2C13       3.84441    1.204390    1.159470   2.1820   77.67 -0.2303  0.0620  0.2923  1135.6449  0.173898 -403.083178 -403.075774 -403.074830 -403.115220  29.823 -1885.244741 -1898.374112 -1909.636016 -1749.102899
111602  gdb_111603                OCC1C2CC3OC2C13       3.89788    1.191300    1.144070   0.4592   73.57 -0.2433  0.0640  0.3073  1121.2194  0.161295 -422.970531 -422.963213 -422.962269 -423.002519  29.350 -1826.828674 -1839.123457 -1849.792366 -1697.390510
111603  gdb_111604                OCC1C2OC3CC2C13       4.20452    1.222870    1.183620   1.9544   74.15 -0.2451  0.0671  0.3122  1100.3862  0.161118 -422.973758 -422.966419 -422.965475 -423.005901  29.344 -1828.853645 -1841.135251 -1851.804159 -1699.512745
111604  gdb_111605                CCC1C2C3NC3CN12       2.70598    1.487240    1.274140   2.1729   81.51 -0.2113  0.0698  0.2811  1105.9392  0.184866 -383.216422 -383.208346 -383.207402 -383.249205  31.957 -1956.585612 -1970.181850 -1982.036750 -1814.171190
111605  gdb_111606                CCC1C2C3OC3CN12       2.74952    1.516170    1.302510   0.7799   77.63 -0.2184  0.0652  0.2836  1075.3460  0.172001 -403.102263 -403.094267 -403.093323 -403.135104  31.192 -1897.220751 -1909.978636 -1921.240540 -1761.580288
111606  gdb_111607                CCC1C2CC3CC3C12       2.91115    1.211930    1.146410   0.2081   88.28 -0.2353  0.0778  0.3131  1242.2288  0.208058 -351.132871 -351.124491 -351.123546 -351.165882  33.693 -2201.364950 -2216.548786 -2229.589050 -2046.338852
111607  gdb_111608                CCC1C2CC3OC3C12       2.89486    1.293940    1.237960   1.7786   81.13 -0.2505  0.0768  0.3273  1156.4532  0.183785 -387.066557 -387.058399 -387.057455 -387.099458  32.095 -2023.419086 -2036.964495 -2048.819395 -1881.438899
111608  gdb_111609                CCC1C2OC3CC3C12       3.08686    1.243240    1.178730   1.2886   81.45 -0.2324  0.0819  0.3142  1185.8930  0.183753 -387.050904 -387.042791 -387.041847 -387.083625  32.215 -2013.596687 -2027.170335 -2039.025235 -1871.503549
111609  gdb_111610                CCN1C2CC3NC3C12       2.70221    1.544710    1.307140   2.4137   81.80 -0.2016  0.0697  0.2713  1084.0654  0.184520 -383.214019 -383.205970 -383.205026 -383.246549  32.056 -1955.077708 -1968.690888 -1980.545788 -1812.504526
111610  gdb_111611                CCN1C2CC3OC3C12       2.74518    1.577410    1.337990   1.7784   77.83 -0.2143  0.0661  0.2804  1053.0486  0.171770 -403.099822 -403.091877 -403.090933 -403.132334  31.252 -1895.689001 -1908.478890 -1919.740794 -1759.842088
111611  gdb_111612                COC1C2CC3CC3C12       2.81171    1.407860    1.332290   1.2149   81.33 -0.2345  0.0760  0.3104  1100.1155  0.184097 -387.052037 -387.043940 -387.042996 -387.084606  31.946 -2014.307655 -2027.891342 -2039.746242 -1872.119136
111612  gdb_111613                COC1C2CC3CN3C12       2.79245    1.535000    1.319670   1.2110   77.96 -0.2186  0.0758  0.2944  1060.9350  0.172388 -403.086826 -403.078886 -403.077942 -403.119270  31.028 -1887.533894 -1900.326920 -1911.588824 -1751.644310
111613  gdb_111614                COC1C2CC3OC3C12       2.89121    1.441060    1.373600   2.5209   74.48 -0.2401  0.0755  0.3155  1050.5383  0.159483 -422.976783 -422.968824 -422.967880 -423.009494  30.426 -1830.751860 -1842.644410 -1853.313319 -1701.767385
111614  gdb_111615                COC1C2OC3CC3C12       2.88171    1.501830    1.418400   0.9683   74.30 -0.2264  0.0771  0.3035  1025.4972  0.159726 -422.967343 -422.959505 -422.958561 -422.999773  30.482 -1824.828175 -1836.796654 -1847.465562 -1695.667370
111615  gdb_111616                OCC1C2C3CC3CN12       2.56992    1.585550    1.306660   1.8914   76.86 -0.2180  0.0682  0.2862  1051.5324  0.173466 -403.090010 -403.082221 -403.081277 -403.122137  31.278 -1889.531883 -1902.419663 -1913.681567 -1753.443379
111616  gdb_111617                OCC1C2C3NC3CN12       2.92813    1.360620    1.301380   2.6126   74.64 -0.2183  0.0649  0.2832  1068.9993  0.161413 -419.137031 -419.129205 -419.128261 -419.169701  30.641 -1770.433812 -1782.409194 -1793.078102 -1641.063419
111617  gdb_111618                OCC1C2C3OC3CN12       2.92368    1.404290    1.345790   1.8628   70.69 -0.2247  0.0536  0.2783  1032.2950  0.148638 -439.022492 -439.014771 -439.013827 -439.055042  29.869 -1710.830497 -1721.983215 -1732.059127 -1588.122368
111618  gdb_111619                OCC1C2CC3CC3C12       2.96170    1.218820    1.147360   1.1847   81.10 -0.2406  0.0709  0.3115  1183.7693  0.184475 -387.052926 -387.044771 -387.043827 -387.085664  32.468 -2014.865511 -2028.412802 -2040.267702 -1872.783040
111619  gdb_111620                OCC1C2CC3CC3N12       2.61783    1.580780    1.306030   2.1440   77.16 -0.2286  0.0684  0.2971  1050.9204  0.173153 -403.089119 -403.081323 -403.080379 -403.121213  31.394 -1888.972772 -1901.856160 -1913.118064 -1752.863560
111620  gdb_111621                OCC1C2CC3CN3C12       3.07773    1.233450    1.167080   1.8372   77.87 -0.2259  0.0654  0.2913  1150.1087  0.172703 -403.088000 -403.079995 -403.079051 -403.120604  31.549 -1888.270590 -1901.022828 -1912.284732 -1752.481407
111621  gdb_111622                OCC1C2CC3NC3C12       2.95992    1.272180    1.197520   2.3133   77.88 -0.2327  0.0691  0.3017  1136.2685  0.172927 -403.100948 -403.092871 -403.091927 -403.133892  31.673 -1896.395576 -1909.102634 -1920.364538 -1760.819747
111622  gdb_111623                OCC1C2CC3OC3C12       2.59701    1.684510    1.383620   3.4473   73.22 -0.2446  0.0683  0.3129  1001.1979  0.161258 -422.990415 -422.982924 -422.981980 -423.022187  30.180 -1839.306063 -1851.492287 -1862.161195 -1709.732357
111623  gdb_111624                OCC1C2CN3CC3C12       3.10432    1.209290    1.140220   1.4431   77.69 -0.2182  0.0654  0.2836  1164.6743  0.172927 -403.089574 -403.081607 -403.080663 -403.122190  31.438 -1889.258289 -1902.034372 -1913.296276 -1753.476637
111624  gdb_111625                OCC1C2OC3CC3C12       3.12532    1.247570    1.189130   1.9323   74.02 -0.2393  0.0775  0.3168  1125.0204  0.160474 -422.972197 -422.964362 -422.963418 -423.004684  30.898 -1827.874104 -1839.844465 -1850.513373 -1698.749067
111625  gdb_111626               CC1=CCC2C(CO)C12       2.11613    1.498100    1.126610   1.8230   83.76 -0.2238  0.0218  0.2456  1194.4879  0.183026 -387.088982 -387.080025 -387.079081 -387.122631  34.312 -2037.490975 -2050.535005 -2062.389905 -1895.980165
111626  gdb_111627               CC1=CCN2C(CO)C12       2.21636    1.460320    1.125570   2.3109   80.26 -0.2166  0.0126  0.2292  1179.4512  0.171123 -403.123722 -403.114886 -403.113942 -403.157316  33.486 -1910.686466 -1922.917244 -1934.179148 -1775.518518
111627  gdb_111628               CCC1C2CC=C(C)C12       2.10404    1.468870    1.113970   0.1615   91.14 -0.2155  0.0300  0.2455  1255.1089  0.206308 -351.167850 -351.158647 -351.157703 -351.201657  35.607 -2223.314588 -2237.981983 -2251.022875 -2068.787986
111628  gdb_111629               COC1C2CC=C(C)C12       2.13570    1.623210    1.223500   1.0984   84.59 -0.2117  0.0319  0.2436  1150.2088  0.182216 -387.081943 -387.072950 -387.072006 -387.115567  33.960 -2033.073939 -2046.095378 -2057.950278 -1891.547442
111629  gdb_111630                 CC12C=CCC1C2CO       2.13284    1.496770    1.211140   1.2487   83.83 -0.2233  0.0232  0.2465  1165.1450  0.182577 -387.084691 -387.075681 -387.074737 -387.118290  34.607 -2034.798334 -2047.809106 -2059.664006 -1893.256149
111630  gdb_111631                 CC12C=CCN1C2CO       2.49712    1.477710    1.194720   1.3577   80.11 -0.2153  0.0114  0.2268  1129.3612  0.170979 -403.123876 -403.115146 -403.114202 -403.156913  33.714 -1910.783103 -1923.080397 -1934.342301 -1775.265632
111631  gdb_111632                 CC12N=COC1C2CO       2.60200    1.498910    1.211080   1.5505   70.91 -0.2453  0.0080  0.2533  1082.3244  0.147765 -439.075691 -439.067228 -439.066284 -439.109243  31.667 -1744.213349 -1754.900455 -1764.976367 -1622.133983
111632  gdb_111633                 CCC1C2CC=CC12C       2.28365    1.411870    1.124490   0.0960   90.74 -0.2206  0.0238  0.2445  1248.2625  0.206013 -351.164566 -351.155349 -351.154405 -351.198161  35.918 -2221.253848 -2235.912458 -2248.953350 -2066.594215
111633  gdb_111634                 CCC1C2CC=CC12O       2.16843    1.473680    1.207110   1.4464   83.30 -0.2240  0.0140  0.2380  1175.3650  0.182434 -387.088969 -387.080115 -387.079170 -387.122376  34.644 -2037.482817 -2050.591480 -2062.445753 -1895.820151
111634  gdb_111635                 CCC1C2OC=NC12C       2.51981    1.459330    1.177720   1.3545   78.50 -0.2378  0.0175  0.2553  1156.4613  0.170918 -403.155030 -403.146221 -403.145276 -403.188779  33.125 -1930.332518 -1942.580239 -1953.841515 -1795.261833
111635  gdb_111636                 COC1C2CC=CC12C       2.08730    1.667020    1.319770   0.9262   84.02 -0.2152  0.0250  0.2402  1117.6688  0.182002 -387.079687 -387.070705 -387.069761 -387.113038  34.243 -2031.658279 -2044.686621 -2056.541521 -1889.960472
111636  gdb_111637                 COC1C2CC=CC12O       2.13578    1.668830    1.331210   1.0041   76.63 -0.2194  0.0157  0.2351  1071.1004  0.158569 -423.003082 -422.994513 -422.993568 -423.036027  32.934 -1847.254719 -1858.764489 -1869.432770 -1718.417081
111637  gdb_111638                 COC1C2OC=NC12C       2.23074    1.754090    1.392400   1.4208   71.67 -0.2340  0.0181  0.2521  1026.7194  0.147027 -439.066791 -439.058329 -439.057385 -439.099762  31.403 -1738.628519 -1749.316252 -1759.392164 -1616.184570
111638  gdb_111639                 OCC1C2CC=CC12O       2.18247    1.508240    1.233880   2.1663   76.12 -0.2269  0.0193  0.2462  1112.4977  0.158849 -423.007545 -422.998804 -422.997860 -423.040967  33.498 -1850.055292 -1861.457130 -1872.126038 -1721.516976
111639  gdb_111640                 CCC1C2CC=CCC12       2.42108    1.313020    1.214680   0.1909   89.93 -0.2325  0.0357  0.2681  1219.0996  0.207793 -351.163855 -351.155053 -351.154109 -351.197348  34.344 -2220.807689 -2235.726716 -2248.767608 -2066.084050
111640  gdb_111641                 CCC1C2CN=COC12       2.62768    1.394400    1.275430   1.9843   78.36 -0.2442  0.0302  0.2744  1119.1819  0.172701 -403.148022 -403.139673 -403.138728 -403.181375  31.616 -1925.934935 -1938.471310 -1949.732586 -1790.615757
111641  gdb_111642                 COC1C2CC=CCC12       2.42582    1.444960    1.341340   1.1081   83.26 -0.2234  0.0423  0.2657  1119.2109  0.183668 -387.077183 -387.068552 -387.067608 -387.110683  32.706 -2030.086996 -2043.335594 -2055.190494 -1888.482688
111642  gdb_111643                 COC1C2CN=COC12       2.65998    1.485160    1.375100   2.7994   71.91 -0.2433  0.0347  0.2780  1039.7077  0.148607 -439.057642 -439.049538 -439.048594 -439.090676  29.953 -1732.887439 -1743.799820 -1753.875732 -1610.483023
111643  gdb_111644                 OCC1C2CC=CCC12       2.40295    1.397390    1.262960   1.6164   82.73 -0.2323  0.0349  0.2672  1135.8180  0.184744 -387.084814 -387.076338 -387.075394 -387.117951  32.928 -2034.875518 -2048.221379 -2060.076279 -1893.043423
111644  gdb_111645                 OCC1C2CC=CCN12       2.55600    1.346420    1.245730   1.8085   79.35 -0.2224  0.0223  0.2447  1127.2435  0.172287 -403.117935 -403.109465 -403.108521 -403.151147  32.417 -1907.055072 -1919.515518 -1930.777422 -1771.647415
111645  gdb_111646                 OCC1C2CN=COC12       2.63973    1.460420    1.311810   2.0593   70.86 -0.2546  0.0211  0.2757  1045.3505  0.149626 -439.069084 -439.061112 -439.060168 -439.102149  30.103 -1740.067397 -1751.062609 -1761.138521 -1617.682434
111646  gdb_111647               CCC1C2CCC(=O)C12       2.67188    1.200020    1.098980   3.2211   82.46 -0.2325 -0.0093  0.2232  1243.0310  0.183408 -387.118247 -387.109511 -387.108567 -387.152089  33.300 -2055.855026 -2069.037735 -2080.892635 -1914.465326
111647  gdb_111648               CCC1C2CCC(=O)N12       2.37018    1.580060    1.211270   3.7306   78.27 -0.2421 -0.0044  0.2377  1119.4709  0.171867 -403.166321 -403.157822 -403.156878 -403.199682  32.216 -1937.417722 -1949.859971 -1961.121875 -1802.103564
111648  gdb_111649               CCC1C2CNC(=O)C12       2.22305    1.554960    1.199380   3.8002   78.60 -0.2368  0.0318  0.2687  1136.4662  0.172811 -403.188406 -403.179843 -403.178898 -403.221943  32.496 -1951.276259 -1963.678346 -1974.939623 -1816.072542
111649  gdb_111650               CCC1C2CNC(=O)N12       2.33523    1.651000    1.258310   4.6741   74.92 -0.2465  0.0357  0.2821  1078.0409  0.160993 -419.231040 -419.222647 -419.221703 -419.264175  31.601 -1829.425306 -1841.044890 -1851.713798 -1700.346705
111650  gdb_111651               CCC1C2COC(=N)C12       2.27300    1.540060    1.210850   3.1381   79.97 -0.2506  0.0265  0.2771  1135.1399  0.172670 -403.163354 -403.154970 -403.154026 -403.196610  32.040 -1935.555903 -1948.070315 -1959.332219 -1800.175856
111651  gdb_111652               CCC1C2COC(=N)N12       2.34771    1.641910    1.267380   3.9816   76.15 -0.2481  0.0297  0.2778  1078.7829  0.160706 -419.202557 -419.194313 -419.193369 -419.235555  31.181 -1811.551967 -1823.265050 -1833.933958 -1682.387397
111652  gdb_111653               CCC1C2COC(=O)C12       2.28334    1.553320    1.217550   4.4019   74.71 -0.2610  0.0104  0.2714  1112.7440  0.160539 -423.065358 -423.057129 -423.056184 -423.098543  31.065 -1886.333470 -1898.056593 -1908.724873 -1757.646434
111653  gdb_111654               CCC1C2COC(=O)N12       2.37568    1.657590    1.276150   4.8553   71.03 -0.2663  0.0148  0.2811  1055.8274  0.148634 -439.107178 -439.099086 -439.098141 -439.140107  30.168 -1763.971725 -1774.891636 -1784.966921 -1641.501421
111654  gdb_111655                 CCC1C2N1CCC2=O       2.75547    1.235950    1.143290   2.5404   78.97 -0.2346 -0.0225  0.2121  1194.5379  0.171370 -403.151700 -403.143103 -403.142159 -403.185277  32.552 -1928.242913 -1940.623666 -1951.885570 -1793.064297
111655  gdb_111656               CCC1C2OCC(=O)C12       2.81001    1.229680    1.130150   2.2880   75.85 -0.2426 -0.0226  0.2200  1186.1711  0.158738 -423.032582 -423.023944 -423.023000 -423.066900  31.920 -1865.766235 -1877.232707 -1887.901615 -1737.790167
111656  gdb_111657               CCN1C2CCC(=O)C12       2.18724    1.592790    1.227130   2.8819   79.29 -0.2272 -0.0217  0.2055  1123.2532  0.171337 -403.151729 -403.143159 -403.142215 -403.185437  32.446 -1928.261111 -1940.658806 -1951.920710 -1793.164698
111657  gdb_111658               CCN1C2CNC(=O)C12       2.26484    1.648460    1.248390   3.7275   75.67 -0.2329  0.0186  0.2515  1084.8928  0.160751 -419.221098 -419.212722 -419.211777 -419.254283  31.699 -1823.186611 -1834.816863 -1845.485144 -1694.139386
111658  gdb_111659               CCN1C2COC(=N)C12       2.88008    1.305360    1.202090   2.8665   77.55 -0.2404  0.0137  0.2541  1138.6157  0.160520 -419.195932 -419.187684 -419.186740 -419.229022  31.287 -1807.394720 -1819.105293 -1829.774201 -1678.287881
111659  gdb_111660               CCN1C2COC(=O)C12       2.32786    1.642790    1.268140   3.6449   71.82 -0.2479 -0.0039  0.2440  1062.0836  0.148490 -439.096975 -439.088924 -439.087980 -439.129894  30.254 -1757.569250 -1768.514890 -1778.590802 -1635.092671
111660  gdb_111661               COC1C2CCC(=O)C12       2.23345    1.594300    1.277270   2.7079   75.58 -0.2342 -0.0092  0.2250  1086.1474  0.159506 -423.035799 -423.027377 -423.026432 -423.069153  31.565 -1867.784931 -1879.386945 -1890.055225 -1739.203944
111661  gdb_111662               COC1C2CNC(=O)C12       2.25727    1.717170    1.311090   3.0585   71.90 -0.2400  0.0310  0.2709  1039.2880  0.148965 -439.103204 -439.094975 -439.094031 -439.136181  30.746 -1761.478004 -1772.311947 -1782.387859 -1639.037820
111662  gdb_111663               COC1C2COC(=N)C12       2.31926    1.683980    1.317470   2.6106   73.35 -0.2436  0.0260  0.2696  1042.0432  0.148672 -439.077353 -439.069221 -439.068276 -439.110289  30.365 -1745.256269 -1756.151080 -1766.226364 -1622.790357
111663  gdb_111664               COC1C2COC(=O)C12       2.33336    1.693150    1.323760   4.1200   68.18 -0.2637  0.0102  0.2738  1021.1454  0.136512 -458.979509 -458.971532 -458.970588 -459.012369  29.397 -1696.129217 -1706.232739 -1715.715655 -1580.353179
111664  gdb_111665               COC1C2NCC(=O)C12       2.74574    1.374180    1.284800   3.7920   72.12 -0.2122 -0.0114  0.2008  1078.1483  0.148072 -439.067326 -439.059022 -439.058078 -439.100493  31.005 -1738.964236 -1749.751116 -1759.827028 -1616.643279
111665  gdb_111666               COC1C2OCC(=O)C12       2.79066    1.393660    1.305450   3.1845   68.79 -0.2366 -0.0210  0.2155  1052.7283  0.135078 -458.945438 -458.937252 -458.936308 -458.978588  30.070 -1674.749357 -1684.721730 -1694.204647 -1559.155297
111666  gdb_111667               OCC1C2CCC(=O)C12       2.69956    1.236020    1.139330   2.3748   75.36 -0.2352 -0.0122  0.2230  1163.3485  0.159890 -423.037907 -423.029350 -423.028406 -423.071790  32.021 -1869.107720 -1880.625020 -1891.293928 -1740.858686
111667  gdb_111668               OCC1C2CCC(=O)N12       2.49843    1.655170    1.260270   4.3914   70.89 -0.2547 -0.0192  0.2356  1036.5361  0.149153 -439.088492 -439.080606 -439.079662 -439.121018  30.268 -1752.246091 -1763.295270 -1773.371182 -1629.522901
111668  gdb_111669               OCC1C2CNC(=O)C12       2.22584    1.678610    1.256350   4.3547   71.10 -0.2463  0.0215  0.2677  1050.7781  0.149898 -439.109732 -439.101617 -439.100673 -439.142878  30.805 -1765.574383 -1776.479862 -1786.555774 -1643.240248
111669  gdb_111670               OCC1C2CNC(=O)N12       2.43267    1.737600    1.312990   5.1631   67.49 -0.2570  0.0200  0.2770   996.7235  0.138273 -455.152739 -455.144944 -455.143999 -455.185141  29.645 -1643.957491 -1654.174592 -1663.656881 -1527.533864
111670  gdb_111671               OCC1C2COC(=N)C12       2.26293    1.658090    1.261390   3.5852   72.50 -0.2612  0.0164  0.2776  1052.4397  0.149586 -439.084755 -439.076737 -439.075792 -439.117812  30.463 -1749.901090 -1760.867438 -1770.942722 -1627.511107
111671  gdb_111672               OCC1C2COC(=N)N12       2.43730    1.740040    1.319430   4.3303   68.69 -0.2595  0.0153  0.2748   995.9677  0.137925 -455.124406 -455.116718 -455.115773 -455.156767  29.274 -1626.178278 -1636.462523 -1645.944812 -1509.728923
111672  gdb_111673               OCC1C2COC(=O)C12       2.29963    1.605470    1.241030   4.3120   67.39 -0.2646  0.0011  0.2657  1048.7515  0.137273 -458.985874 -458.977936 -458.976992 -459.018956  29.661 -1700.123311 -1710.251307 -1719.734223 -1584.486580
111673  gdb_111674               OCC1C2COC(=O)N12       2.44840    1.730690    1.317900   4.8952   63.71 -0.2774  0.0024  0.2798   982.9550  0.125631 -475.027590 -475.019945 -475.019001 -475.060075  28.488 -1577.696305 -1587.118981 -1596.008901 -1468.062326
111674  gdb_111675                 OCC1C2N1CCC2=O       2.78181    1.276380    1.189590   2.4147   72.03 -0.2368 -0.0254  0.2114  1115.4371  0.148041 -439.070967 -439.062657 -439.061713 -439.104285  31.153 -1741.248996 -1752.032111 -1762.108023 -1619.022793
111675  gdb_111676               OCC1C2NCC(=O)C12       2.76617    1.218660    1.104450   1.9616   72.09 -0.2164 -0.0168  0.1996  1164.1082  0.148116 -439.071900 -439.063315 -439.062370 -439.105820  31.692 -1741.834462 -1752.445012 -1762.520296 -1619.986020
111676  gdb_111677               OCC1C2OCC(=O)C12       2.84366    1.228510    1.118790   1.2953   68.84 -0.2464 -0.0259  0.2205  1138.8411  0.135250 -458.950973 -458.942560 -458.941616 -458.984726  30.661 -1678.222620 -1688.052548 -1697.535464 -1563.006947
111677  gdb_111678                CC1CCC2C(CO)C12       2.32410    1.276340    1.108150   1.2454   85.09 -0.2532  0.0749  0.3281  1257.5722  0.207077 -388.285952 -388.276630 -388.275686 -388.320212  35.640 -2160.748803 -2175.340897 -2188.381789 -2006.250439
111678  gdb_111679                CC1CCC2C(CO)N12       2.34094    1.333960    1.143860   0.3472   81.47 -0.2216  0.0696  0.2912  1211.6557  0.195398 -404.324006 -404.314898 -404.313954 -404.357897  34.827 -2036.023859 -2049.861060 -2062.308956 -1887.671319
111679  gdb_111680                CC1CCN2C(CO)C12       2.41767    1.294250    1.134550   2.1115   80.94 -0.2255  0.0620  0.2875  1218.5901  0.195654 -404.323395 -404.314340 -404.313396 -404.357148  34.695 -2035.640451 -2049.510910 -2061.958806 -1887.201315
111680  gdb_111681                CC1COC2C(CO)C12       2.43015    1.373580    1.264020   2.8743   76.99 -0.2380  0.0711  0.3092  1139.8013  0.183843 -424.204649 -424.195881 -424.194937 -424.238436  33.480 -1973.397206 -1986.559207 -1998.414107 -1831.716969
111681  gdb_111682                CC1OCC2C(CO)C12       2.44377    1.316070    1.155920   2.1738   77.96 -0.2492  0.0694  0.3186  1188.5105  0.183239 -424.214258 -424.205335 -424.204390 -424.247790  34.006 -1979.426940 -1992.491677 -2004.345950 -1837.586688
111682  gdb_111683                CCC1C2C(O)CCN12       2.35486    1.363190    1.180110   2.0994   81.17 -0.2178  0.0650  0.2828  1200.2069  0.195116 -404.325687 -404.316537 -404.315592 -404.359673  34.895 -2037.078702 -2050.889547 -2063.336816 -1888.785775
111683  gdb_111684                CCC1C2CCC(C)C12       2.29494    1.260830    1.092560   0.1744   92.07 -0.2554  0.0781  0.3335  1321.5512  0.230634 -352.366055 -352.356569 -352.355625 -352.400196  36.889 -2347.347389 -2363.614305 -2377.841189 -2179.659414
111684  gdb_111685                CCC1C2CCC(O)C12       2.29197    1.311050    1.123530   1.4136   84.90 -0.2503  0.0722  0.3225  1255.9545  0.207104 -388.290350 -388.281088 -388.280144 -388.324568  35.625 -2163.508587 -2178.138332 -2191.179224 -2008.983869
111685  gdb_111686                CCC1C2COC(C)C12       2.41774    1.312450    1.158560   1.3389   85.39 -0.2429  0.0801  0.3229  1241.9756  0.206528 -388.293154 -388.283991 -388.283047 -388.326849  35.286 -2165.268123 -2179.959991 -2193.000883 -2010.415217
111686  gdb_111687                CCC1C2OCC(C)C12       2.39609    1.291420    1.128580   1.4401   84.94 -0.2243  0.0801  0.3043  1260.8506  0.206366 -388.283061 -388.273689 -388.272745 -388.317663  35.391 -2158.934674 -2173.495393 -2186.536285 -2004.650919
111687  gdb_111688                CCC1C2OCC(O)C12       2.47888    1.356960    1.178710   1.9347   78.30 -0.2335  0.0652  0.2987  1182.5473  0.182572 -424.207103 -424.198026 -424.197082 -424.241318  34.129 -1974.937113 -1987.905214 -1999.760114 -1833.525450
111688  gdb_111689                CCN1C2CCC(O)C12       2.35545    1.365550    1.149260   2.4392   82.23 -0.2157  0.0666  0.2824  1213.4683  0.194881 -404.326623 -404.317444 -404.316499 -404.361200  34.898 -2037.666050 -2051.458698 -2063.905966 -1889.743981
111689  gdb_111690                CCN1C2COC(C)C12       2.49487    1.363830    1.193870   0.6399   82.50 -0.2178  0.0837  0.3015  1195.9645  0.194552 -404.327867 -404.318882 -404.317938 -404.361315  34.451 -2038.446671 -2052.361056 -2064.808952 -1889.816145
111690  gdb_111691                COC1C2CCC(C)C12       2.26746    1.441250    1.235340   1.0834   85.36 -0.2350  0.0771  0.3121  1193.1753  0.206701 -388.284311 -388.275141 -388.274197 -388.318037  35.136 -2159.719061 -2174.406536 -2187.447428 -2004.885607
111691  gdb_111692                COC1C2CCC(O)C12       2.47057    1.543640    1.236460   1.7682   77.67 -0.2462  0.0677  0.3139  1115.0780  0.183962 -424.206861 -424.198321 -424.197377 -424.239940  33.268 -1974.785256 -1988.090329 -1999.945229 -1832.660742
111692  gdb_111693                COC1C2COC(C)C12       2.38841    1.475010    1.277450   2.1492   78.89 -0.2318  0.0743  0.3061  1135.3814  0.182332 -424.205893 -424.196898 -424.195954 -424.239553  33.636 -1974.177827 -1987.197384 -1999.052284 -1832.417896
111693  gdb_111694                COC1C2OCC(C)C12       2.34833    1.509040    1.317860   0.8157   77.89 -0.2165  0.0789  0.2954  1115.5945  0.182768 -424.199393 -424.190494 -424.189550 -424.232870  33.544 -1970.099018 -1983.178816 -1995.033716 -1828.224254
111694  gdb_111695                COC1C2OCC(O)C12       2.28775    1.656150    1.274290   1.9000   70.55 -0.2347  0.0634  0.2981  1065.7137  0.159378 -460.121393 -460.112830 -460.111886 -460.154775  32.085 -1784.820084 -1796.332991 -1807.001899 -1656.000644
111695  gdb_111696                OCC1C2C(O)CCN12       2.37375    1.382750    1.187050   3.1770   73.80 -0.2285  0.0602  0.2888  1141.5476  0.171848 -440.246687 -440.237805 -440.236861 -440.280529  33.533 -1851.172258 -1863.373543 -1874.635447 -1715.903908
111696  gdb_111697                OCC1C2CCC(O)C12       2.13377    1.656870    1.258350   3.4389   77.22 -0.2402  0.0593  0.2995  1100.2283  0.184799 -424.218052 -424.209603 -424.208659 -424.250992  33.380 -1981.807709 -1995.169886 -2007.024786 -1839.595972
111697  gdb_111698                OCC1C2OCC(O)C12       2.49458    1.380960    1.212330   3.0768   70.49 -0.2450  0.0621  0.3071  1111.9502  0.159704 -460.131028 -460.122335 -460.121391 -460.164989  32.589 -1790.866133 -1802.297464 -1812.966372 -1662.410020
111698  gdb_111699                 CCC1C2CCC12C#C       2.65955    1.168050    0.948680   0.9063   91.44 -0.2261  0.0403  0.2664  1338.6616  0.181576 -349.901310 -349.892010 -349.891065 -349.935325  35.718 -2056.400959 -2069.230380 -2081.084653 -1915.375841
111699  gdb_111700                 CCC1C2CCC12C#N       2.65587    1.174480    0.952620   4.5251   85.28 -0.2636  0.0198  0.2834  1309.9549  0.171610 -366.009605 -366.000717 -365.999772 -366.043433  33.402 -1975.752875 -1987.951650 -1999.212926 -1840.987787
111700  gdb_111701                 CCC1C2CNC12C#N       2.12158    1.444530    1.047020   3.8670   81.66 -0.2349  0.0058  0.2407  1219.2774  0.160058 -382.040923 -382.032134 -382.031189 -382.074765  32.763 -1846.801030 -1858.172748 -1868.841029 -1718.422101
111701  gdb_111702                 CCC1C2COC12C#C       2.14763    1.450450    1.049350   1.8002   83.86 -0.2284  0.0159  0.2444  1224.4218  0.157385 -385.815116 -385.806077 -385.805133 -385.849095  34.051 -1865.980215 -1877.195684 -1887.864592 -1738.047445
111702  gdb_111703                 CCC1C2COC12C#N       2.15948    1.453750    1.053940   4.6763   77.94 -0.2584 -0.0068  0.2517  1198.5987  0.147223 -401.919766 -401.911111 -401.910167 -401.953509  31.890 -1783.044861 -1793.612112 -1803.688024 -1661.341373
111703  gdb_111704                 CCC1C2NCC12C#N       2.69315    1.182130    0.950980   3.6690   82.14 -0.2362  0.0155  0.2516  1290.8123  0.160158 -382.042843 -382.034027 -382.033083 -382.076694  32.785 -1848.005847 -1859.360623 -1870.029531 -1719.632566
111704  gdb_111705                 CCC1C2OCC12C#C       2.74364    1.176290    0.947720   0.9786   84.09 -0.2320  0.0310  0.2630  1302.2635  0.157461 -385.815963 -385.806891 -385.805947 -385.849908  34.111 -1866.511715 -1877.706476 -1888.375384 -1738.557610
111705  gdb_111706                 CCC1C2OCC12C#N       2.74014    1.182470    0.951600   3.2584   78.25 -0.2622  0.0087  0.2709  1273.7900  0.147412 -401.922505 -401.913839 -401.912895 -401.956248  31.842 -1784.763608 -1795.323957 -1805.399869 -1663.060120
111706  gdb_111707                 CCC1N2CCC12C#C       2.93728    1.161870    0.970500   1.7968   87.59 -0.2266  0.0204  0.2470  1299.1803  0.169810 -365.937068 -365.927920 -365.926976 -365.970909  34.863 -1930.235254 -1942.270877 -1953.532781 -1795.478324
111707  gdb_111708                 CCC1N2CCC12C#N       2.93311    1.167210    0.973540   4.8666   81.48 -0.2532 -0.0008  0.2524  1271.6882  0.159690 -382.042918 -382.034156 -382.033212 -382.076577  32.665 -1848.052911 -1859.441571 -1870.110479 -1719.559148
111708  gdb_111709                 CCN1C2CCC12C#C       2.66564    1.242990    0.992140   1.4263   88.16 -0.2386  0.0321  0.2707  1279.1813  0.169430 -365.935545 -365.926443 -365.925499 -365.969360  34.870 -1929.279558 -1941.344046 -1952.605950 -1794.506313
111709  gdb_111710                 CCN1C2CCC12C#N       2.65251    1.251860    0.996080   4.9127   82.10 -0.2611  0.0107  0.2718  1251.5787  0.159317 -382.042374 -382.033647 -382.032703 -382.076001  32.697 -1847.711546 -1859.122169 -1869.791077 -1719.197702
111710  gdb_111711                 CNC1C2CNC12C#N       2.99603    1.205000    1.011250   4.4555   78.77 -0.2251  0.0023  0.2273  1218.3147  0.148861 -398.077339 -398.068726 -398.067782 -398.110722  32.005 -1721.048227 -1731.641206 -1741.717118 -1598.758645
111711  gdb_111712                 CNC1C2COC12C#N       3.06740    1.210520    1.018400   5.1161   74.95 -0.2335 -0.0108  0.2228  1197.9613  0.135958 -417.955138 -417.946632 -417.945688 -417.988487  31.211 -1656.636938 -1666.408508 -1675.891424 -1541.063585
111712  gdb_111713                 CNC1C2NCC12C#N       2.59572    1.247460    0.972000   4.4347   79.34 -0.2231  0.0147  0.2378  1250.3046  0.148840 -398.078121 -398.069348 -398.068403 -398.112436  32.059 -1721.538939 -1732.031517 -1742.106801 -1599.834196
111713  gdb_111714                 CNC1C2OCC12C#N       2.60105    1.254110    0.971620   3.7555   75.52 -0.2304  0.0081  0.2385  1234.5004  0.136011 -417.956628 -417.947949 -417.947005 -417.991256  31.188 -1657.571926 -1667.234937 -1676.717853 -1542.801158
111714  gdb_111715                 COC1C2CCC12C#C       2.23154    1.464200    1.088490   0.3849   84.05 -0.2245  0.0358  0.2603  1187.6489  0.157663 -385.817987 -385.808922 -385.807977 -385.851727  34.033 -1867.781794 -1878.980947 -1889.649227 -1739.699049
111715  gdb_111716                 COC1C2CCC12C#N       2.23250    1.473380    1.093250   3.5596   78.17 -0.2567  0.0155  0.2723  1161.0805  0.147663 -401.925819 -401.917180 -401.916236 -401.959319  31.735 -1786.843173 -1797.420464 -1807.496376 -1664.987200
111716  gdb_111717                 COC1C2CNC12C#N       2.33978    1.480100    1.134920   2.8752   74.88 -0.2332  0.0013  0.2344  1119.4622  0.136100 -417.953787 -417.945263 -417.944319 -417.987218  31.083 -1655.789173 -1665.549448 -1675.032364 -1540.267276
111717  gdb_111718                 COC1C2COC12C#C       2.38579    1.484280    1.143540   1.4053   76.97 -0.2246  0.0113  0.2360  1121.8960  0.133444 -421.728205 -421.719412 -421.718468 -421.761855  32.365 -1675.109548 -1684.701650 -1694.184566 -1560.085265
111718  gdb_111719                 COC1C2COC12C#N       2.38348    1.491510    1.144540   3.6730   71.22 -0.2514 -0.0113  0.2401  1098.5457  0.123252 -437.832311 -437.823894 -437.822949 -437.865796  30.214 -1591.832828 -1600.771694 -1609.660986 -1483.082381
111719  gdb_111720                 COC1C2NCC12C#N       2.20117    1.504660    1.086490   2.4542   75.10 -0.2374  0.0092  0.2466  1144.5775  0.136058 -417.953967 -417.945384 -417.944440 -417.987499  31.169 -1655.902125 -1665.625377 -1675.108293 -1540.443606
111720  gdb_111721                 COC1C2OCC12C#C       2.23347    1.494830    1.082190   2.0362   76.69 -0.2334  0.0250  0.2584  1153.1925  0.133456 -421.727248 -421.718439 -421.717495 -421.760869  32.428 -1674.509022 -1684.091084 -1693.574000 -1559.466542
111721  gdb_111722                 COC1C2OCC12C#N       2.23586    1.502610    1.085880   2.4731   71.12 -0.2648  0.0029  0.2677  1127.6091  0.123292 -437.833455 -437.825028 -437.824083 -437.866901  30.223 -1592.550699 -1601.483289 -1610.372582 -1483.775778
111722  gdb_111723                 OCC1C2CCC12C#C       2.76446    1.168390    0.957140   1.4315   84.19 -0.2295  0.0381  0.2676  1275.6702  0.158093 -385.820120 -385.811014 -385.810070 -385.854238  34.423 -1869.120270 -1880.293695 -1890.962603 -1741.274724
111723  gdb_111724                 OCC1C2CCC12C#N       2.10332    1.461470    1.062240   5.6983   77.94 -0.2647  0.0210  0.2857  1180.2657  0.148180 -401.927832 -401.919188 -401.918244 -401.961597  32.039 -1788.106348 -1798.680502 -1808.756414 -1666.416665
111724  gdb_111725                 OCC1C2CNC12C#N       2.17401    1.455460    1.074930   4.1634   74.17 -0.2427 -0.0012  0.2415  1152.8536  0.136858 -417.961103 -417.952590 -417.951646 -417.995275  31.308 -1660.380029 -1670.147206 -1679.630122 -1545.323116
111725  gdb_111726                 OCC1C2COC12C#C       2.18372    1.458520    1.062180   1.9810   76.46 -0.2352  0.0086  0.2439  1166.5175  0.134237 -421.735665 -421.726940 -421.725996 -421.769347  32.645 -1679.790765 -1689.425538 -1698.908454 -1564.786563
111726  gdb_111727                 OCC1C2COC12C#N       2.20109    1.454180    1.063120   4.2634   70.62 -0.2648 -0.0141  0.2507  1143.6354  0.123951 -437.839382 -437.831029 -437.830085 -437.872861  30.523 -1596.269944 -1605.248971 -1614.138891 -1487.515732
111727  gdb_111728                 OCC1C2NCC12C#N       3.31979    1.173580    1.004480   3.0412   74.22 -0.2500  0.0072  0.2572  1178.7382  0.137561 -417.963551 -417.955407 -417.954463 -417.996583  30.598 -1661.916171 -1671.914899 -1681.397815 -1546.143898
111728  gdb_111729                 OCC1C2OCC12C#C       2.87510    1.167680    0.952320   1.2643   76.40 -0.2370  0.0249  0.2619  1240.9618  0.134189 -421.736237 -421.727444 -421.726500 -421.770129  32.741 -1680.149700 -1689.741802 -1699.224719 -1565.277275
111729  gdb_111730                 OCC1C2OCC12C#N       2.85643    1.174190    0.954830   2.8751   70.72 -0.2673  0.0024  0.2697  1214.1020  0.124095 -437.841905 -437.833513 -437.832569 -437.875570  30.497 -1597.853150 -1606.807703 -1615.697623 -1489.215654
111730  gdb_111731                 OCC1N2CCC12C#C       2.97341    1.164840    0.971830   1.9129   79.98 -0.2369  0.0126  0.2495  1242.7117  0.146480 -401.856563 -401.847675 -401.846731 -401.890305  33.509 -1743.384409 -1753.805451 -1763.881363 -1621.680294
111731  gdb_111732                 OCC1N2CCC12C#N       2.93325    1.170780    0.971490   4.3737   74.06 -0.2639 -0.0084  0.2555  1219.1462  0.136314 -417.961342 -417.952843 -417.951898 -417.994875  31.339 -1660.530004 -1670.305966 -1679.788255 -1545.072113
111732  gdb_111733                 CCC1C2CCC12C=O       2.91568    1.082650    0.928730   3.3490   85.54 -0.2410 -0.0156  0.2254  1353.6429  0.181946 -387.083432 -387.074267 -387.073323 -387.117662  34.238 -2034.008300 -2046.921808 -2058.776708 -1892.862073
111733  gdb_111734                 CCC1C2COC12C=O       3.18005    1.094970    0.961650   4.3623   78.64 -0.2437 -0.0267  0.2169  1292.6569  0.157742 -422.994282 -422.985380 -422.984436 -423.028319  32.645 -1841.732640 -1853.033449 -1863.702358 -1713.580242
111734  gdb_111735                 CCC1C2OCC12C=O       3.03682    1.086560    0.927310   2.8095   78.41 -0.2470 -0.0260  0.2210  1318.7988  0.157812 -422.996840 -422.987876 -422.986932 -423.031015  32.688 -1843.337808 -1854.599712 -1865.268620 -1715.272006
111735  gdb_111736                 CCC1N2CCC12C=O       3.17555    1.085530    0.950950   3.2016   81.40 -0.2396 -0.0303  0.2093  1313.6903  0.170164 -403.117961 -403.108918 -403.107974 -403.152011  33.501 -1907.071387 -1919.172271 -1930.434175 -1772.189582
111736  gdb_111737                 CCN1C2CCC12C=O       2.93529    1.148110    0.968570   3.2465   82.03 -0.2434 -0.0254  0.2181  1293.7451  0.169835 -403.118531 -403.109529 -403.108585 -403.152557  33.516 -1907.429067 -1919.555679 -1930.817583 -1772.532202
111737  gdb_111738                 COC1C2CCC12C=O       2.30897    1.380170    1.085620   2.5636   78.36 -0.2428 -0.0199  0.2229  1188.1348  0.157984 -422.998867 -422.989920 -422.988976 -423.032808  32.602 -1844.609769 -1855.882340 -1866.551248 -1716.397130
111738  gdb_111739                 COC1C2CNC12C=O       2.45940    1.388640    1.134870   2.2422   75.35 -0.2224 -0.0302  0.1921  1140.7437  0.146635 -439.030845 -439.022092 -439.021148 -439.064571  31.828 -1716.072080 -1726.577208 -1736.653120 -1594.101901
111739  gdb_111740                 COC1C2COC12C=O       3.27791    1.159190    1.008520   5.2479   71.92 -0.2454 -0.0327  0.2127  1209.9158  0.133500 -458.903614 -458.894884 -458.893940 -458.937502  31.086 -1648.504421 -1658.135429 -1667.618345 -1533.373462
111740  gdb_111741                 COC1C2OCC12C=O       2.34118    1.397080    1.076460   2.6246   71.28 -0.2478 -0.0307  0.2171  1155.6125  0.133637 -458.907338 -458.898578 -458.897634 -458.941283  31.104 -1650.841265 -1660.453447 -1669.936363 -1535.746074
111741  gdb_111742                 OCC1C2CCC12C=O       2.20477    1.349760    1.042720   4.3576   78.14 -0.2407 -0.0149  0.2258  1214.6597  0.158473 -423.002283 -422.993343 -422.992399 -423.036444  32.923 -1846.753339 -1858.030304 -1868.699212 -1718.678753
111742  gdb_111743                 OCC1C2COC12C=O       2.27772    1.381550    1.069860   3.7545   70.85 -0.2511 -0.0329  0.2182  1161.5640  0.134425 -458.915094 -458.906459 -458.905515 -458.949096  31.310 -1655.708224 -1665.398846 -1674.881762 -1540.648802
111743  gdb_111744                 OCC1C2OCC12C=O       3.14188    1.082590    0.928940   1.6747   70.86 -0.2540 -0.0321  0.2218  1257.6941  0.134590 -458.916834 -458.908166 -458.907222 -458.950765  31.329 -1656.800090 -1666.470004 -1675.952920 -1541.696114
111744  gdb_111745                 OCC1N2CCC12C=O       2.35433    1.301570    1.021660   4.2004   74.08 -0.2418 -0.0307  0.2111  1209.9123  0.146519 -439.035366 -439.026453 -439.025509 -439.069690  32.292 -1718.909048 -1729.313775 -1739.389687 -1597.314119
111745  gdb_111746                  CCC12CCC1C2CO       2.32763    1.169010    0.936620   1.9123   85.72 -0.2413  0.0749  0.3162  1382.1419  0.205633 -388.261959 -388.252193 -388.251249 -388.296769  36.811 -2145.692979 -2160.006460 -2173.047352 -1991.539746
111746  gdb_111747                  CCC12CCC1C2OC       2.43185    1.234000    0.999880   0.9973   86.64 -0.2346  0.0891  0.3237  1341.8518  0.204870 -388.257355 -388.247515 -388.246571 -388.292193  36.515 -2142.803928 -2157.070973 -2170.111865 -1988.668265
111747  gdb_111748                  CCC12CCN1C2CO       2.57587    1.144710    0.950940   2.1806   81.85 -0.2317  0.0681  0.2997  1351.7671  0.193829 -404.301144 -404.291461 -404.290517 -404.336056  36.057 -2021.677748 -2035.154132 -2047.602028 -1873.965895
111748  gdb_111749                  CCC12COC1C2CO       2.42021    1.169940    0.937340   2.2528   78.39 -0.2354  0.0626  0.2980  1344.4663  0.181510 -424.177376 -424.167800 -424.166855 -424.212382  35.239 -1956.283153 -1968.938127 -1980.792399 -1815.367849
111749  gdb_111750                  CCC12COC1C2OC       2.61723    1.231090    1.012900   1.5635   79.21 -0.2227  0.0666  0.2893  1292.4459  0.180830 -424.169310 -424.159721 -424.158777 -424.204106  34.891 -1951.221665 -1963.868482 -1975.723382 -1810.174585
111750  gdb_111751                  CCC12OCC1C2CO       2.55714    1.167410    0.970030   2.1514   78.62 -0.2320  0.0690  0.3009  1319.9232  0.181425 -424.181272 -424.171683 -424.170738 -424.216057  35.365 -1958.727928 -1971.374744 -1983.229017 -1817.673945
111751  gdb_111752                  CCC12OCC1C2OC       2.60161    1.236880    1.023500   2.4084   79.80 -0.2293  0.0736  0.3029  1291.7848  0.180638 -424.172288 -424.162667 -424.161722 -424.207037  35.024 -1953.090387 -1965.717123 -1977.571396 -1812.013814
111752  gdb_111753                  CCC1C2CCC12CC       2.28240    1.170190    0.935120   0.2302   93.24 -0.2383  0.0845  0.3228  1441.4093  0.228774 -352.340792 -352.330737 -352.329793 -352.375882  38.180 -2331.494629 -2347.404492 -2361.631377 -2164.402160
111753  gdb_111754                  CCC1C2CCC12CO       2.32302    1.166730    0.932330   1.5740   85.98 -0.2452  0.0704  0.3156  1390.3007  0.205615 -388.262031 -388.252288 -388.251343 -388.296849  36.761 -2145.738160 -2160.066073 -2173.106338 -1991.589947
111754  gdb_111755                  CCC1C2CCC12OC       2.36231    1.227930    0.969300   0.9752   86.19 -0.2358  0.0855  0.3213  1360.0032  0.204665 -388.254430 -388.244582 -388.243638 -388.289387  36.704 -2140.968464 -2155.230489 -2168.271381 -1986.907475
111755  gdb_111756                  CCC1C2COC12CC       2.53316    1.165020    0.970550   1.4261   86.11 -0.2271  0.0755  0.3027  1377.0322  0.204749 -388.260668 -388.250840 -388.249896 -388.295650  36.634 -2144.882865 -2159.157440 -2172.198332 -1990.837563
111756  gdb_111757                  CCC1C2COC12CO       2.39548    1.226300    0.959050   1.1790   78.60 -0.2326  0.0675  0.3001  1323.3115  0.181399 -424.179223 -424.169654 -424.168710 -424.214117  35.298 -1957.442162 -1970.101529 -1981.956429 -1816.456577
111757  gdb_111758                  CCC1C2OCC12CC       3.10561    1.017830    0.885860   1.7940   86.18 -0.2270  0.0758  0.3028  1456.4430  0.204772 -388.255426 -388.245577 -388.244633 -388.290573  36.593 -2141.593463 -2155.854860 -2168.895752 -1987.651700
111758  gdb_111759                  CCC1C2OCC12CO       3.18806    1.024730    0.892710   2.9549   79.37 -0.2268  0.0698  0.2966  1392.3990  0.181319 -424.176280 -424.166657 -424.165713 -424.211160  35.296 -1955.595403 -1968.220884 -1980.075784 -1814.601033
111759  gdb_111760                  CCC1C2OCC12OC       3.08246    1.080190    0.930370   1.2494   79.33 -0.2230  0.0696  0.2926  1367.8984  0.180652 -424.167686 -424.158061 -424.157117 -424.202591  35.112 -1950.202591 -1962.826817 -1974.681717 -1809.223909
111760  gdb_111761                  CCC1N2CCC12CO       3.31659    1.041510    0.939680   2.0097   81.95 -0.2301  0.0793  0.3094  1363.0714  0.194313 -404.303807 -404.294359 -404.293415 -404.338173  35.682 -2023.348805 -2036.972653 -2049.420549 -1875.294331
111761  gdb_111762                  CCN1C2CCC12CO       2.17212    1.380900    1.018150   2.6868   82.95 -0.2438  0.0811  0.3250  1285.0066  0.193948 -404.303979 -404.294615 -404.293671 -404.338413  35.493 -2023.456736 -2037.133295 -2049.581191 -1875.444933
111762  gdb_111763                  CNC12COC1C2OC       2.58656    1.302180    1.028220   2.1427   75.75 -0.2171  0.0609  0.2780  1245.7184  0.169163 -440.203035 -440.193385 -440.192441 -440.238386  34.554 -1823.780235 -1835.499593 -1846.761497 -1689.458796
111763  gdb_111764                  COC12CCC1C2CO       2.41107    1.226400    0.971040   1.3381   78.78 -0.2401  0.0724  0.3125  1301.3224  0.181445 -424.175475 -424.165893 -424.164949 -424.210209  35.367 -1955.090258 -1967.741467 -1979.596367 -1814.004272
111764  gdb_111765                  COC12COC1C2CO       2.48023    1.240320    0.972610   1.8762   71.54 -0.2387  0.0605  0.2992  1261.3993  0.157397 -460.088606 -460.079245 -460.078301 -460.123443  33.766 -1764.245946 -1775.258102 -1785.927010 -1636.339532
111765  gdb_111766                  COC1C2CCC12CO       1.91488    1.579800    1.092800   1.0279   79.00 -0.2377  0.0587  0.2964  1211.2778  0.181642 -424.178117 -424.168533 -424.167588 -424.212705  35.172 -1956.748137 -1969.398091 -1981.252363 -1815.570535
111766  gdb_111767                  COC1C2CCC12OC       2.49620    1.301680    1.035500   0.7650   79.61 -0.2351  0.0868  0.3219  1263.6572  0.180742 -424.170633 -424.160981 -424.160037 -424.205358  35.063 -1952.051860 -1964.659143 -1976.514043 -1810.960226
111767  gdb_111768                  COC1C2COC12CO       2.42926    1.317460    1.006680   1.8607   72.18 -0.2346  0.0664  0.3010  1238.9254  0.157429 -460.090922 -460.081605 -460.080661 -460.125498  33.623 -1765.699257 -1776.739023 -1787.407931 -1637.629063
111768  gdb_111769                  COC1C2NCC12OC       2.58296    1.318720    1.047190   0.6938   76.06 -0.2124  0.0723  0.2847  1230.3448  0.169440 -440.200159 -440.190635 -440.189691 -440.234792  34.347 -1821.975519 -1833.773943 -1845.035847 -1687.203529
111769  gdb_111770                  COC1C2OCC12CO       1.92296    1.634770    1.096690   3.5363   72.29 -0.2331  0.0541  0.2872  1168.7157  0.157356 -460.087515 -460.078160 -460.077216 -460.122069  33.555 -1763.561334 -1774.577254 -1785.246162 -1635.477334
111770  gdb_111771                  COC1C2OCC12OC       2.64327    1.315420    1.048710   1.4462   72.29 -0.2271  0.0636  0.2907  1212.7377  0.156643 -460.080376 -460.070957 -460.070013 -460.115057  33.475 -1759.081547 -1770.057307 -1780.726215 -1631.077241
111771  gdb_111772                  OCC1C2CCC12CO       1.84024    1.691820    1.119860   3.0461   78.90 -0.2435  0.0619  0.3054  1181.6356  0.182698 -424.184891 -424.175589 -424.174645 -424.219151  35.000 -1960.998883 -1973.825794 -1985.680694 -1819.615458
111772  gdb_111773                  OCC1C2COC12CO       1.90456    1.750650    1.144480   3.4947   71.96 -0.2372  0.0614  0.2986  1128.7427  0.158548 -460.102044 -460.093006 -460.092062 -460.135960  33.480 -1772.678412 -1783.893253 -1794.562161 -1644.194062
111773  gdb_111774                  OCC1C2OCC12CO       3.29808    1.023270    0.895940   2.8769   71.77 -0.2345  0.0639  0.2983  1327.5112  0.158128 -460.097320 -460.087985 -460.087041 -460.131979  33.939 -1769.714059 -1780.742530 -1791.411438 -1641.695948
111774  gdb_111775                  OCC1N2CCC12CO       3.36276    1.039720    0.935820   1.0499   74.54 -0.2407  0.0630  0.3036  1307.3983  0.170926 -440.223914 -440.214695 -440.213751 -440.258224  34.398 -1836.881995 -1848.871810 -1860.133714 -1701.907319
111775  gdb_111776                 CCC1C2CCC1C2=O       2.87600    1.240390    1.119440   3.1033   82.07 -0.2291 -0.0014  0.2277  1207.7284  0.184005 -387.101827 -387.093450 -387.092506 -387.134907  32.591 -2045.551328 -2058.959313 -2070.814213 -1903.683466
111776  gdb_111777                 CCC1C2COC1C2=O       2.97839    1.258080    1.120010   2.8814   75.49 -0.2261 -0.0193  0.2068  1171.5061  0.159595 -423.013282 -423.005070 -423.004126 -423.046327  31.232 -1853.655311 -1865.389102 -1876.058010 -1724.880424
111777  gdb_111778                 CCN1C2CCC1C2=O       2.47312    1.468630    1.198930   2.1948   79.96 -0.2355  0.0020  0.2375  1142.6897  0.171783 -403.137208 -403.128876 -403.127932 -403.170191  32.085 -1919.149053 -1931.696095 -1942.957999 -1783.597696
111778  gdb_111779                 COC1C2CCC1C2=O       3.09475    1.302930    1.188010   2.8331   75.27 -0.2317 -0.0115  0.2202  1119.9732  0.160176 -423.019138 -423.011027 -423.010083 -423.051915  30.885 -1857.330004 -1869.127173 -1879.796081 -1728.386944
111779  gdb_111780                 COC1C2COC1C2=O       3.23944    1.323490    1.212710   2.4947   68.62 -0.2258 -0.0306  0.1952  1073.5719  0.135577 -458.926854 -458.918868 -458.917924 -458.959764  29.575 -1663.087730 -1673.185605 -1682.668521 -1547.343068
111780  gdb_111781                 OCC1C2CCC1C2=O       2.94210    1.253490    1.135070   4.0581   75.09 -0.2305 -0.0022  0.2283  1145.3863  0.160634 -423.021211 -423.013064 -423.012120 -423.054193  31.245 -1858.630830 -1870.405409 -1881.074317 -1729.816410
111781  gdb_111782                 OCC1C2COC1C2=O       3.03687    1.258280    1.128080   1.9656   68.31 -0.2331 -0.0252  0.2078  1113.4413  0.136194 -458.933113 -458.925127 -458.924183 -458.966052  29.984 -1667.015309 -1677.113184 -1686.596100 -1551.288844
111782  gdb_111783                  CC1C2CCC1C2CO       2.81765    1.177030    1.065390   1.3702   85.48 -0.2596  0.0783  0.3380  1276.2719  0.207670 -388.276941 -388.268108 -388.267164 -388.310299  34.793 -2155.094319 -2169.993265 -2183.034158 -2000.029943
111783  gdb_111784                  CC1C2COC1C2CO       2.97731    1.185080    1.072430   2.2891   78.41 -0.2351  0.0723  0.3074  1230.8573  0.183364 -424.194324 -424.185664 -424.184720 -424.227700  33.399 -1966.918175 -1980.147948 -1992.002848 -1824.980032
111784  gdb_111785                  CCC1C2CCC1C2C       2.35283    1.324000    1.086510   0.0844   92.28 -0.2792  0.0878  0.3671  1303.3309  0.231002 -352.356665 -352.347600 -352.346656 -352.390145  36.127 -2341.455080 -2357.986177 -2372.213061 -2173.352321
111785  gdb_111786                  CCC1C2CCC1C2O       2.38839    1.332320    1.094130   1.6256   84.57 -0.2423  0.0720  0.3143  1249.6343  0.207357 -388.280649 -388.271773 -388.270829 -388.313989  35.057 -2157.421123 -2172.293086 -2185.333978 -2002.345451
111786  gdb_111787                  CCC1C2COC1C2C       2.42805    1.345900    1.089760   1.6231   85.30 -0.2323  0.0890  0.3214  1263.0035  0.206711 -388.274583 -388.265665 -388.264721 -388.308113  34.747 -2153.614653 -2168.460261 -2181.501153 -1998.658208
111787  gdb_111788                  CCC1C2COC1C2O       2.44565    1.374620    1.109160   0.7572   77.87 -0.2299  0.0674  0.2973  1203.1694  0.183371 -424.199051 -424.190506 -424.189561 -424.232152  33.396 -1969.884410 -1983.186346 -1995.040619 -1827.773702
111788  gdb_111789                  COC1C2CCC1C2C       2.48655    1.396020    1.148030   1.0603   85.59 -0.2440  0.0907  0.3347  1217.5703  0.207144 -388.276971 -388.268093 -388.267149 -388.310344  34.486 -2155.113145 -2169.983853 -2183.024745 -2000.058181
111789  gdb_111790                  COC1C2CCC1C2O       2.49363    1.430920    1.167510   1.9129   78.19 -0.2405  0.0752  0.3157  1158.6421  0.183533 -424.202362 -424.193778 -424.192834 -424.235479  33.261 -1971.962093 -1985.239556 -1997.094456 -1829.861425
111790  gdb_111791                  COC1C2CCC1N2C       3.50000    1.209460    1.150990   0.7861   82.37 -0.2165  0.0840  0.3005  1201.2854  0.195138 -404.311463 -404.302721 -404.301777 -404.344691  33.694 -2028.153014 -2042.219883 -2054.667779 -1879.384435
111791  gdb_111792                  COC1C2COC1C2C       2.60971    1.413180    1.172020   1.8278   78.60 -0.2260  0.0854  0.3113  1168.4530  0.182872 -424.191351 -424.182670 -424.181726 -424.224742  33.046 -1965.052591 -1978.269186 -1990.124086 -1823.123861
111792  gdb_111793                  COC1C2COC1C2O       2.59893    1.449230    1.186640   1.6146   71.24 -0.2233  0.0630  0.2863  1112.8018  0.159332 -460.115593 -460.107232 -460.106288 -460.148653  31.789 -1781.180531 -1792.820196 -1803.489104 -1652.159033
111793  gdb_111794                  OCC1C2CCC1C2O       2.41269    1.347090    1.099680   2.5449   77.66 -0.2430  0.0656  0.3086  1193.4966  0.183907 -424.200539 -424.191864 -424.190919 -424.233808  33.774 -1970.818144 -1984.038503 -1995.892776 -1828.812857
111794  gdb_111795                  OCC1C2COC1C2O       2.48877    1.372350    1.115070   1.7945   70.44 -0.2366  0.0595  0.2961  1147.0909  0.160016 -460.118967 -460.110632 -460.109688 -460.151954  32.157 -1783.297747 -1794.953726 -1805.622635 -1654.230441
111795  gdb_111796                 CCC1C2CCC1C=C2       2.84872    1.332900    1.280750   0.2295   88.64 -0.2312  0.0261  0.2573  1161.0259  0.208848 -351.171826 -351.163755 -351.162811 -351.204259  33.061 -2225.809564 -2241.187299 -2254.228191 -2070.420765
111796  gdb_111797                 CCC1C2COC1C=C2       3.00167    1.348090    1.288840   1.4513   81.73 -0.2369  0.0113  0.2481  1120.9363  0.184700 -387.091117 -387.083262 -387.082317 -387.123413  31.593 -2038.830707 -2052.566251 -2064.420524 -1896.470877
111797  gdb_111798                 COC1C2CCC1C=C2       2.93577    1.429130    1.371930   0.8866   82.34 -0.2363  0.0227  0.2590  1076.2445  0.184980 -387.092084 -387.084212 -387.083268 -387.124340  31.418 -2039.437508 -2053.162385 -2065.017285 -1897.052578
111798  gdb_111799                 COC1C2COC1C=C2       3.09423    1.451290    1.400870   1.7522   75.54 -0.2329  0.0083  0.2411  1030.0142  0.160724 -423.008463 -423.000813 -422.999869 -423.040703  29.921 -1850.631345 -1862.717796 -1873.386704 -1721.351313
111799  gdb_111800                 OCC1C2CCC1C=C2       2.89407    1.356890    1.303840   1.4424   81.63 -0.2319  0.0248  0.2567  1097.9135  0.185545 -387.092022 -387.084205 -387.083261 -387.124228  31.710 -2039.398602 -2053.157992 -2065.012892 -1896.982297
111800  gdb_111801                 OCC1C2COC1C=C2       3.05042    1.355530    1.304340   1.3895   74.26 -0.2427  0.0046  0.2473  1061.6606  0.161374 -423.011344 -423.003720 -423.002776 -423.043495  30.336 -1852.439198 -1864.541965 -1875.210873 -1723.103318
111801  gdb_111802                  CCC1C2CCC1CC2       2.64411    1.287200    1.234200   0.0930   90.75 -0.2823  0.0749  0.3572  1228.5262  0.232974 -352.388952 -352.380488 -352.379544 -352.421866  34.361 -2361.715463 -2378.623693 -2392.850577 -2193.257534
111802  gdb_111803                  CCC1C2CCC1OC2       2.75323    1.310880    1.253210   1.6872   83.85 -0.2334  0.0769  0.3103  1177.7114  0.208860 -388.309526 -388.301320 -388.300375 -388.342239  32.889 -2175.541700 -2190.834094 -2203.874359 -2020.072580
111803  gdb_111804                  CCC1C2COC1CO2       2.90588    1.336280    1.274980   1.4681   76.94 -0.2410  0.0796  0.3206  1127.3077  0.184661 -424.228981 -424.221000 -424.220056 -424.261605  31.411 -1988.665755 -2002.321606 -2014.176506 -1846.255725
111804  gdb_111805                  CCC1C2COC1OC2       2.89720    1.332740    1.272010   2.5011   76.72 -0.2470  0.0831  0.3301  1132.2084  0.184874 -424.237436 -424.229464 -424.228519 -424.270081  31.264 -1993.971343 -2007.632842 -2019.487114 -1851.574491
111805  gdb_111806                  COC1C2CCC1CC2       2.73234    1.373490    1.319400   1.0046   84.18 -0.2441  0.0779  0.3221  1142.4014  0.208971 -388.307104 -388.298816 -388.297872 -388.339870  32.801 -2174.021873 -2189.262812 -2202.303704 -2018.586011
111806  gdb_111807                  COC1C2CCC1OC2       2.84512    1.399530    1.339030   1.0628   77.31 -0.2326  0.0790  0.3116  1092.6940  0.184788 -424.226189 -424.218137 -424.217193 -424.258810  31.351 -1986.913750 -2000.525047 -2012.379947 -1844.501837
111807  gdb_111808                  COC1C2COC1CO2       2.98837    1.414240    1.342260   1.9032   70.57 -0.2404  0.0758  0.3162  1054.1680  0.160546 -460.141987 -460.134182 -460.133238 -460.174443  29.867 -1797.743004 -1809.731563 -1820.400471 -1668.342491
111808  gdb_111809                  COC1C2COC1OC2       2.99524    1.425820    1.373280   2.0150   70.24 -0.2453  0.0824  0.3277  1043.5929  0.160963 -460.151641 -460.143884 -460.142939 -460.184175  29.607 -1803.800976 -1815.819656 -1826.487936 -1674.449408
111809  gdb_111810                  OCC1C2CCC1CC2       2.68194    1.309120    1.254060   1.2917   83.78 -0.2610  0.0741  0.3351  1165.1113  0.209673 -388.309623 -388.301428 -388.300484 -388.342263  33.011 -2175.602568 -2190.901865 -2203.942757 -2020.087640
111810  gdb_111811                  OCC1C2CCC1OC2       2.79717    1.336780    1.279700   2.8969   76.93 -0.2337  0.0702  0.3039  1112.0329  0.185455 -424.229914 -424.221941 -424.220997 -424.262436  31.572 -1989.251221 -2002.912092 -2014.766992 -1846.777185
111811  gdb_111812                  OCC1C2COC1CO2       2.95872    1.370910    1.311050   2.1684   70.00 -0.2413  0.0682  0.3094  1057.5545  0.161257 -460.149670 -460.141912 -460.140968 -460.182160  30.103 -1802.564156 -1814.582208 -1825.251116 -1673.184978
111812  gdb_111813                  OCC1C2COC1OC2       2.94625    1.337740    1.285840   1.9249   69.39 -0.2533  0.0666  0.3199  1073.5409  0.161544 -460.157625 -460.149877 -460.148933 -460.190156  29.995 -1807.555990 -1819.580317 -1830.249225 -1678.202539
111813  gdb_111814                 CCC1C2CCC2C1=O       2.64922    1.347420    1.057440   2.7412   82.44 -0.2316 -0.0179  0.2138  1228.5046  0.182458 -387.089685 -387.080810 -387.079866 -387.123823  33.373 -2037.932114 -2051.027599 -2062.882499 -1896.728156
111814  gdb_111815                 CCC1C2CCN2C1=O       2.85290    1.353320    1.083120   3.4820   78.95 -0.2364  0.0000  0.2364  1190.3409  0.171744 -403.144865 -403.136311 -403.135367 -403.178323  32.067 -1923.953889 -1936.361625 -1947.623529 -1788.700599
111815  gdb_111816                 CCC1C2COC2C1=O       2.67577    1.385870    1.081220   3.6240   75.45 -0.2306 -0.0335  0.1971  1173.5166  0.158765 -423.004409 -422.995843 -422.994899 -423.038129  31.618 -1848.087424 -1859.599076 -1870.267984 -1719.736105
111816  gdb_111817                 CCC1C2OCC2C1=O       2.64242    1.415110    1.091320   1.9476   75.41 -0.2424 -0.0287  0.2137  1165.7373  0.158598 -423.011219 -423.002645 -423.001701 -423.044951  31.641 -1852.360760 -1863.867392 -1874.536300 -1724.016972
111817  gdb_111818                 CCC1N2CCC2C1=O       2.37615    1.484070    1.062220   1.7939   78.92 -0.2272 -0.0253  0.2019  1196.4878  0.170705 -403.121961 -403.113182 -403.112238 -403.156149  32.533 -1909.581423 -1921.847969 -1933.109873 -1774.786215
111818  gdb_111819                 CCN1C2CCC2C1=O       2.27130    1.570190    1.116000   3.6767   80.27 -0.2349  0.0341  0.2690  1168.1870  0.171747 -403.161470 -403.152769 -403.151825 -403.195519  32.250 -1934.373676 -1946.689168 -1957.951072 -1799.491244
111819  gdb_111820                 CCN1C2COC2C1=N       2.34762    1.563590    1.152330   4.4630   78.10 -0.2225  0.0229  0.2455  1132.0628  0.159608 -419.167850 -419.159282 -419.158338 -419.201857  31.641 -1789.773012 -1801.282782 -1811.951690 -1661.241599
111820  gdb_111821                 CCN1C2COC2C1=O       2.35438    1.575110    1.128290   4.5256   73.25 -0.2374  0.0115  0.2489  1123.1606  0.147822 -439.074954 -439.066563 -439.065619 -439.108697  30.551 -1743.750875 -1754.483161 -1764.559073 -1621.791363
111821  gdb_111822                 COC1C2CCC2C1=O       2.66457    1.452650    1.121010   2.0055   75.99 -0.2227 -0.0276  0.1951  1144.7670  0.158564 -423.002691 -422.994032 -422.993088 -423.036549  31.756 -1847.009363 -1858.462657 -1869.131565 -1718.744641
111822  gdb_111823                 COC1C2CCN2C1=N       2.79938    1.435720    1.120440   2.8479   77.13 -0.2261  0.0051  0.2312  1142.5859  0.159763 -419.152721 -419.144182 -419.143238 -419.186461  31.448 -1780.279429 -1791.807396 -1802.476304 -1651.580470
111823  gdb_111824                 COC1C2CCN2C1=O       2.82106    1.479850    1.160780   2.5567   72.52 -0.2313 -0.0110  0.2203  1100.6698  0.147865 -439.056133 -439.047819 -439.046874 -439.089387  30.421 -1731.940528 -1742.721132 -1752.796417 -1609.674164
111824  gdb_111825                 COC1C2COC2C1=O       2.65722    1.507960    1.148550   3.1455   68.98 -0.2246 -0.0432  0.1813  1090.2516  0.134670 -458.916178 -458.907753 -458.906808 -458.949854  30.111 -1656.388444 -1666.210843 -1675.693131 -1541.124453
111825  gdb_111826                 COC1C2OCC2C1=O       2.73521    1.469560    1.121220   2.1276   69.16 -0.2319 -0.0361  0.1958  1107.5676  0.134489 -458.918361 -458.909947 -458.909003 -458.952073  30.060 -1657.758296 -1667.587597 -1677.070513 -1542.516896
111826  gdb_111827                 OCC1C2CCC2C1=O       2.77933    1.368800    1.092930   3.5457   74.95 -0.2445 -0.0307  0.2138  1150.4347  0.159604 -423.011915 -423.003552 -423.002608 -423.045396  31.587 -1852.797506 -1864.436543 -1875.105451 -1724.296213
111827  gdb_111828                 OCC1C2CCN2C1=O       2.96020    1.391300    1.125560   3.9140   71.61 -0.2466 -0.0117  0.2349  1108.4266  0.148996 -439.067203 -439.059200 -439.058256 -439.100032  30.169 -1738.887052 -1749.862812 -1759.938724 -1616.353997
111828  gdb_111829                 OCC1C2COC2C1=O       2.82656    1.399460    1.113420   3.5840   68.10 -0.2418 -0.0455  0.1963  1099.2719  0.135803 -458.926224 -458.918128 -458.917184 -458.959421  29.894 -1662.692400 -1672.721248 -1682.204164 -1547.127832
111829  gdb_111830                 OCC1C2OCC2C1=O       2.78590    1.428760    1.123740   3.1328   67.98 -0.2536 -0.0410  0.2126  1092.2346  0.135650 -458.932655 -458.924554 -458.923610 -458.965811  29.951 -1666.727910 -1676.753621 -1686.236537 -1551.137615
111830  gdb_111831                 OCC1N2CCC2C1=O       2.45040    1.452880    1.052780   2.5236   71.69 -0.2384 -0.0330  0.2055  1152.0107  0.147268 -439.041383 -439.032843 -439.031899 -439.075486  31.236 -1722.684770 -1733.323558 -1743.399470 -1600.951162
111831  gdb_111832                 CCC1C2CCC=CC12       2.75541    1.212660    1.100080   0.2823   90.91 -0.2254  0.0233  0.2487  1272.4542  0.207989 -351.162948 -351.154188 -351.153244 -351.196508  34.322 -2220.238539 -2235.183920 -2248.224812 -2065.556943
111832  gdb_111833                 CCC1C2COC=NC12       2.57320    1.415180    1.309390   2.0614   78.85 -0.2305  0.0226  0.2531  1107.3988  0.172950 -403.148900 -403.140538 -403.139593 -403.182183  31.582 -1926.485888 -1939.014105 -1950.275382 -1791.122784
111833  gdb_111834                 CCC1C2OCC=CC12       2.74755    1.330050    1.193970   1.1877   84.04 -0.2302  0.0135  0.2438  1173.9031  0.183611 -387.080019 -387.071500 -387.070556 -387.113299  32.873 -2031.866612 -2045.185490 -2057.040390 -1890.124251
111834  gdb_111835                 COC1C2CCC=CC12       2.38121    1.522560    1.416140   0.8756   83.96 -0.2132  0.0278  0.2410  1085.0510  0.184235 -387.080583 -387.072217 -387.071273 -387.113350  32.542 -2032.220527 -2045.635414 -2057.490314 -1890.156254
111835  gdb_111836                 COC1C2COC=NC12       2.57620    1.579270    1.457960   1.6630   72.54 -0.2239  0.0259  0.2498  1005.4843  0.148911 -439.063112 -439.054996 -439.054052 -439.096194  29.872 -1736.319913 -1747.224764 -1757.300676 -1613.945618
111836  gdb_111837                 COC1C2OCC=CC12       2.49978    1.574810    1.433010   0.5925   76.44 -0.2135  0.0195  0.2329  1032.6511  0.159501 -422.988806 -422.980440 -422.979496 -423.021951  31.336 -1838.296401 -1849.933555 -1860.602463 -1709.584265
111837  gdb_111838                 OCC1C2C=CCCN12       2.92066    1.228850    1.117590   2.0402   80.14 -0.2156  0.0082  0.2238  1184.5086  0.172630 -403.116963 -403.108588 -403.107644 -403.150193  32.262 -1906.445133 -1918.965193 -1930.227097 -1771.048771
111838  gdb_111839                 OCC1C2CCC=CC12       2.77756    1.225650    1.106820   1.8646   83.33 -0.2333  0.0149  0.2482  1211.4352  0.184761 -387.083836 -387.075354 -387.074409 -387.117150  33.006 -2034.261814 -2047.603910 -2059.458183 -1892.540789
111839  gdb_111840                 OCC1C2COC=NC12       2.58988    1.509700    1.356410   2.9323   71.42 -0.2414  0.0116  0.2530  1025.6206  0.150088 -439.071000 -439.063101 -439.062156 -439.103824  29.854 -1741.269704 -1752.310725 -1762.386009 -1618.733512
111840  gdb_111841                 OCC1C2OCC=CC12       2.66641    1.457800    1.276030   2.9123   76.29 -0.2353  0.0050  0.2403  1072.7996  0.160877 -423.002879 -422.994885 -422.993941 -423.035555  31.066 -1847.127335 -1858.997923 -1869.666831 -1718.120897
111841  gdb_111842                  CC12CCCC1C2CO       2.15111    1.375880    1.091490   1.8972   85.01 -0.2490  0.0674  0.3165  1256.5568  0.206920 -388.291197 -388.281767 -388.280823 -388.325357  36.039 -2164.040088 -2178.564411 -2191.605303 -2009.478973
111842  gdb_111843                  CC12CCCN1C2CO       2.16685    1.397610    1.114210   2.5271   81.74 -0.2187  0.0691  0.2877  1228.4954  0.194585 -404.327846 -404.318502 -404.317557 -404.362256  35.400 -2038.433494 -2052.122602 -2064.569871 -1890.406631
111843  gdb_111844                  CC12CCOC1C2CO       2.36993    1.481550    1.163230   3.0005   77.67 -0.2415  0.0769  0.3185  1158.1274  0.183107 -424.210316 -424.201315 -424.200370 -424.244279  34.021 -1976.953299 -1989.969091 -2001.823363 -1835.383504
111844  gdb_111845                  CC12COCC1C2CO       2.26268    1.407540    1.117750   2.2809   78.12 -0.2489  0.0680  0.3170  1197.3677  0.182990 -424.213677 -424.204566 -424.203621 -424.247391  34.379 -1979.062357 -1992.009123 -2003.863395 -1837.336312
111845  gdb_111846                  CC12OCCC1C2CO       2.07923    1.588230    1.341830   2.9081   77.55 -0.2389  0.0731  0.3120  1110.1068  0.183041 -424.214099 -424.205082 -424.204138 -424.248140  34.036 -1979.327166 -1992.332917 -2004.187817 -1837.806316
111846  gdb_111847                  CC12OCOC1C2CO       2.54886    1.503080    1.203860   2.6215   70.66 -0.2438  0.0786  0.3225  1099.0722  0.159057 -460.134826 -460.126216 -460.125272 -460.168051  32.496 -1793.249412 -1804.732827 -1815.401735 -1664.331453
111847  gdb_111848                  CCC1C2CCCC12C       2.12958    1.371660    1.090000   0.1377   92.46 -0.2476  0.0792  0.3268  1311.9657  0.230098 -352.369923 -352.360203 -352.359259 -352.404421  37.387 -2349.774594 -2365.894673 -2380.121557 -2182.310640
111848  gdb_111849                  CCC1C2CCCC12O       2.16971    1.370790    1.092400   1.3071   84.95 -0.2425  0.0777  0.3202  1265.9328  0.206400 -388.293764 -388.284308 -388.283364 -388.327986  36.318 -2165.650903 -2180.158911 -2193.199803 -2011.128694
111849  gdb_111850                  CCC1C2CCOC12C       2.34329    1.369640    1.109600   1.2715   85.56 -0.2275  0.0803  0.3077  1257.2152  0.205811 -388.291537 -388.282122 -388.281178 -388.325551  35.897 -2164.253441 -2178.787177 -2191.828069 -2009.600710
111850  gdb_111851                  CCC1C2COCC12C       2.24389    1.406400    1.118490   1.5018   85.59 -0.2420  0.0825  0.3244  1250.1171  0.206207 -388.292973 -388.283601 -388.282657 -388.326896  35.681 -2165.154544 -2179.715262 -2192.756154 -2010.444710
111851  gdb_111852                  CCC1C2COCC12O       2.26745    1.418700    1.125780   1.3399   78.25 -0.2425  0.0720  0.3145  1201.0806  0.182506 -424.214878 -424.205842 -424.204898 -424.248416  34.529 -1979.815995 -1992.809824 -2004.664724 -1837.979509
111852  gdb_111853                  CCC1C2OCCC12C       2.28748    1.376090    1.088750   1.4798   85.63 -0.2298  0.0882  0.3180  1269.4256  0.205886 -388.288466 -388.278990 -388.278046 -388.322943  35.804 -2162.326361 -2176.821818 -2189.862710 -2007.964167
111853  gdb_111854                  CCC1C2OCCC12O       2.31429    1.389840    1.095850   1.4402   78.26 -0.2288  0.0727  0.3015  1220.1739  0.182072 -424.210513 -424.201338 -424.200394 -424.244633  34.728 -1977.076919 -1989.983524 -2001.838424 -1835.605642
111854  gdb_111855                  CCC1C2OCOC12C       2.22511    1.488630    1.234930   1.2246   78.20 -0.2399  0.0872  0.3272  1163.2299  0.181608 -424.213089 -424.203850 -424.202906 -424.247595  34.317 -1978.693382 -1991.559826 -2003.414726 -1837.464324
111855  gdb_111856                  CCN1C2COCC12C       2.24175    1.500120    1.166680   0.7916   82.63 -0.2187  0.0867  0.3053  1197.3559  0.194048 -404.330334 -404.321085 -404.320141 -404.364137  34.992 -2039.994736 -2053.743458 -2066.191354 -1891.586975
111856  gdb_111857                  COC1C2CCCC12C       2.18907    1.509860    1.188260   0.9518   85.84 -0.2323  0.0807  0.3129  1205.4999  0.206150 -388.287431 -388.278045 -388.277101 -388.321248  35.707 -2161.676889 -2176.228822 -2189.269714 -2006.900539
111857  gdb_111858                  COC1C2CCCC12O       2.22633    1.511090    1.191610   1.0809   78.32 -0.2328  0.0773  0.3100  1159.2045  0.182534 -424.210529 -424.201447 -424.200502 -424.244054  34.577 -1977.086959 -1990.051922 -2001.906195 -1835.242314
111858  gdb_111859                  COC1C2CCOC12C       2.35539    1.508400    1.211710   2.2427   78.86 -0.2223  0.0757  0.2980  1155.4511  0.181980 -424.204623 -424.195465 -424.194520 -424.238288  34.230 -1973.380891 -1986.298163 -1998.152436 -1831.624097
111859  gdb_111860                  COC1C2COCC12C       2.27282    1.538230    1.202940   2.2438   79.08 -0.2299  0.0794  0.3093  1157.9756  0.181922 -424.204627 -424.195388 -424.194443 -424.238471  34.118 -1973.383401 -1986.249845 -1998.104118 -1831.738932
111860  gdb_111861                  COC1C2COCC12O       2.30448    1.541830    1.206570   1.9210   71.60 -0.2351  0.0691  0.3042  1112.1220  0.158212 -460.126006 -460.117035 -460.116091 -460.159672  33.026 -1787.714783 -1798.971667 -1809.640575 -1659.073555
111861  gdb_111862                  COC1C2OCCC12C       2.33208    1.558970    1.232390   0.8676   78.47 -0.2128  0.0855  0.2984  1138.0885  0.182153 -424.202646 -424.193471 -424.192527 -424.236383  34.139 -1972.140305 -1985.046910 -1996.901810 -1830.428693
111862  gdb_111863                  COC1C2OCCC12O       2.35702    1.569260    1.239080   1.5032   71.01 -0.2162  0.0730  0.2892  1090.0839  0.158421 -460.124320 -460.115429 -460.114485 -460.157812  33.040 -1786.656802 -1797.963887 -1808.632795 -1657.906388
111863  gdb_111864                  COC1C2OCOC12C       2.49711    1.558780    1.249490   1.6101   71.68 -0.2189  0.0779  0.2968  1093.4632  0.157741 -460.121813 -460.112822 -460.111878 -460.155524  32.728 -1785.083637 -1796.327971 -1806.996879 -1656.470648
111864  gdb_111865                  OCC1C2CCCC12O       2.01747    1.511350    1.238860   2.0973   77.88 -0.2444  0.0683  0.3127  1151.3046  0.183139 -424.214366 -424.205196 -424.204252 -424.248655  34.851 -1979.494711 -1992.404453 -2004.259353 -1838.129483
111865  gdb_111866                  OCC1C2COCC12O       2.30307    1.410720    1.123280   1.0823   70.70 -0.2537  0.0654  0.3192  1149.3947  0.159237 -460.135283 -460.126441 -460.125497 -460.168727  33.315 -1793.536184 -1804.874016 -1815.542924 -1664.755649
111866  gdb_111867                  OCC1C2OCCC12O       2.37999    1.502870    1.170510   3.3528   70.35 -0.2392  0.0637  0.3029  1108.5945  0.159292 -460.131853 -460.123161 -460.122217 -460.165529  32.916 -1791.383828 -1802.815787 -1813.484695 -1662.748875
111867  gdb_111868                  CCC1C2CCCCC12       2.46256    1.200660    1.112250   0.1250   91.93 -0.2532  0.0779  0.3311  1314.1361  0.231991 -352.366382 -352.357343 -352.356398 -352.400050  35.763 -2347.552585 -2364.099997 -2378.326253 -2179.567798
111868  gdb_111869                  CCC1C2CCCOC12       2.60060    1.228520    1.134270   1.3389   84.96 -0.2222  0.0769  0.2991  1256.7545  0.207510 -388.281568 -388.272615 -388.271671 -388.315535  34.411 -2157.997803 -2172.821449 -2185.862341 -2003.315580
111869  gdb_111870                  CCC1C2CCOCC12       2.54660    1.283640    1.175530   1.2603   85.02 -0.2416  0.0785  0.3201  1227.9115  0.208087 -388.287414 -388.278678 -388.277734 -388.320790  34.080 -2161.666221 -2176.626036 -2189.666928 -2006.613140
111870  gdb_111871                  CCC1C2COCCN12       2.62522    1.303560    1.199590   0.3388   81.81 -0.2145  0.0838  0.2983  1194.5951  0.196098 -404.320892 -404.312276 -404.311332 -404.354143  33.304 -2034.069796 -2048.215731 -2060.663627 -1885.315650
111871  gdb_111872                  CCC1C2COCOC12       2.62034    1.337670    1.246520   1.7568   77.99 -0.2472  0.0806  0.3278  1156.0724  0.184117 -424.212284 -424.203808 -424.202863 -424.245649  32.428 -1978.188237 -1991.533471 -2003.387743 -1836.243191
111872  gdb_111873                  CCC1C2OCCOC12       2.72759    1.284520    1.180750   0.8039   78.48 -0.2250  0.0757  0.3006  1188.9645  0.183244 -424.198655 -424.189872 -424.188928 -424.232999  32.872 -1969.635917 -1982.788505 -1994.643406 -1828.305202
111873  gdb_111874                  CCN1C2CCOCC12       2.58173    1.321540    1.236950   1.1458   82.14 -0.2181  0.0835  0.3016  1178.1880  0.196116 -404.323384 -404.314832 -404.313888 -404.356444  33.283 -2035.633548 -2049.819644 -2062.267540 -1886.759548
111874  gdb_111875                  COC1C2CCCCC12       2.43927    1.339890    1.254380   1.0100   85.27 -0.2335  0.0777  0.3112  1192.9987  0.208084 -388.283309 -388.274562 -388.273618 -388.316568  34.032 -2159.090297 -2174.043209 -2187.084101 -2003.963797
111875  gdb_111876                  COC1C2CCCOC12       2.53509    1.466690    1.313060   0.4324   77.87 -0.2124  0.0742  0.2866  1107.0097  0.183863 -424.197189 -424.188634 -424.187690 -424.230361  32.631 -1968.715989 -1982.011649 -1993.866549 -1826.649834
111876  gdb_111877                  COC1C2CCOCC12       2.52550    1.420490    1.298750   1.6379   78.39 -0.2302  0.0736  0.3038  1123.6562  0.183887 -424.199440 -424.190872 -424.189927 -424.232805  32.455 -1970.128511 -1983.416014 -1995.270287 -1828.183466
111877  gdb_111878                  COC1C2COCOC12       2.59950    1.491580    1.389620   1.8466   71.40 -0.2363  0.0754  0.3117  1049.7927  0.160061 -460.121882 -460.113664 -460.112720 -460.154842  30.746 -1785.126936 -1796.856334 -1807.525242 -1656.042687
111878  gdb_111879                  COC1C2NCCOC12       2.65722    1.467530    1.303670   1.2448   75.05 -0.2068  0.0648  0.2716  1087.9918  0.172034 -440.229429 -440.220887 -440.219943 -440.262645  32.297 -1840.342707 -1852.757346 -1864.019250 -1704.681537
111879  gdb_111880                  COC1C2OCCOC12       2.59650    1.496520    1.370600   1.1234   71.52 -0.2250  0.0632  0.2882  1053.2095  0.159659 -460.109371 -460.101133 -460.100189 -460.142213  31.067 -1777.276170 -1788.993018 -1799.661927 -1648.117876
111880  gdb_111881                  OCC1C2CCCCC12       2.44887    1.251270    1.147230   1.3006   84.95 -0.2536  0.0727  0.3264  1235.8973  0.208634 -388.286498 -388.277712 -388.276768 -388.319980  34.435 -2161.091423 -2176.019862 -2189.060754 -2006.104857
111881  gdb_111882                  OCC1C2CCCCN12       2.51373    1.296790    1.192590   2.7491   81.71 -0.2073  0.0655  0.2728  1188.6250  0.196534 -404.320198 -404.311532 -404.310587 -404.353481  33.725 -2033.634305 -2047.748865 -2060.196133 -1884.900239
111882  gdb_111883                  OCC1C2CCCOC12       2.55726    1.303930    1.189740   0.9605   77.94 -0.2276  0.0693  0.2968  1168.0106  0.184241 -424.201912 -424.193227 -424.192283 -424.235723  33.016 -1971.679714 -1984.893798 -1996.748698 -1830.014537
111883  gdb_111884                  OCC1C2CCOCC12       2.57282    1.288530    1.179230   2.4527   77.50 -0.2426  0.0656  0.3082  1172.5352  0.184731 -424.207911 -424.199352 -424.198408 -424.241279  32.869 -1975.444140 -1988.737291 -2000.592191 -1833.500977
111884  gdb_111885                  OCC1C2COCCN12       2.66730    1.293370    1.195320   1.7975   74.33 -0.2210  0.0583  0.2792  1145.3007  0.172735 -440.239770 -440.231369 -440.230425 -440.272919  32.077 -1846.831778 -1859.334895 -1870.596799 -1711.128564
111885  gdb_111886                  OCC1C2COCOC12       2.57930    1.450810    1.317810   3.0969   70.31 -0.2524  0.0752  0.3277  1061.6461  0.161430 -460.134356 -460.126403 -460.125459 -460.167058  30.677 -1792.954483 -1804.850171 -1815.519079 -1663.708337
111886  gdb_111887                  OCC1C2OCCOC12       2.57659    1.458270    1.303080   2.6901   70.54 -0.2347  0.0642  0.2988  1065.5671  0.160635 -460.120720 -460.112558 -460.111614 -460.153861  31.026 -1784.397770 -1796.162309 -1806.831217 -1655.427100
111887  gdb_111888               CC1=CC(CO)C2CC12       2.72008    1.212770    0.934630   1.8790   84.60 -0.2234  0.0196  0.2430  1314.0237  0.182953 -387.088490 -387.079546 -387.078602 -387.122014  34.458 -2037.182241 -2050.234428 -2062.089328 -1895.592992
111888  gdb_111889               CC1=CC(CO)C2NC12       2.72902    1.242070    0.954740   2.3356   81.16 -0.2301  0.0136  0.2437  1279.6735  0.171608 -403.127690 -403.118866 -403.117922 -403.161176  33.621 -1913.176422 -1925.414730 -1936.676634 -1777.940702
111889  gdb_111890               CC1=CC(CO)C2OC12       2.77153    1.248330    0.961010   2.0587   77.05 -0.2381  0.0007  0.2388  1258.0353  0.158772 -423.011019 -423.002260 -423.001316 -423.044520  32.910 -1852.235258 -1863.625801 -1874.294709 -1723.746515
111890  gdb_111891               CC1=CC(CO)N2CC12       3.64581    1.133360    0.954360   2.8666   80.90 -0.2230  0.0112  0.2342  1275.0635  0.171335 -403.127282 -403.118600 -403.117656 -403.160494  33.334 -1912.920398 -1925.247813 -1936.509717 -1777.512741
111891  gdb_111892               CCC1C=C(C)C2CC12       2.70044    1.201940    0.928320   0.2694   92.22 -0.2165  0.0282  0.2447  1378.0763  0.206142 -351.166893 -351.157659 -351.156715 -351.200704  35.797 -2222.714062 -2237.362004 -2250.402896 -2068.189970
111892  gdb_111893               CCC1C=C(C)C2NC12       2.71703    1.226210    0.945410   1.4504   88.79 -0.2233  0.0216  0.2450  1345.2546  0.194835 -367.205962 -367.196872 -367.195928 -367.239679  34.930 -2098.626039 -2112.475163 -2124.923059 -1950.420336
111893  gdb_111894               CCC1C=C(C)C2OC12       2.75890    1.232410    0.951730   1.6736   84.60 -0.2333  0.0086  0.2419  1323.1371  0.182062 -387.089758 -387.080739 -387.079795 -387.123483  34.199 -2037.977922 -2050.983046 -2062.837946 -1896.514803
111894  gdb_111895               CCC1N=C(N)C2OC12       2.77730    1.329570    1.001460   1.9553   77.59 -0.2309  0.0136  0.2445  1226.5818  0.160149 -419.206862 -419.198341 -419.197397 -419.239957  32.735 -1814.253393 -1825.792656 -1836.461564 -1685.149692
111895  gdb_111896               COC1C=C(C)C2CC12       2.85603    1.254270    0.976690   1.0674   85.66 -0.2229  0.0179  0.2408  1292.6356  0.182196 -387.080770 -387.071740 -387.070796 -387.114562  34.134 -2032.337871 -2045.336093 -2057.190993 -1890.916795
111896  gdb_111897               COC1C=C(C)C2NC12       2.92640    1.249550    0.971970   2.0499   82.27 -0.2255  0.0125  0.2379  1279.9248  0.170684 -403.115701 -403.106781 -403.105837 -403.149452  33.341 -1905.653217 -1917.831284 -1929.093188 -1770.583787
111897  gdb_111898               COC1C=C(C)C2OC12       2.98162    1.251150    0.974710   2.7643   78.07 -0.2400 -0.0006  0.2394  1261.5265  0.157893 -422.998395 -422.989538 -422.988594 -423.032185  32.620 -1844.313584 -1855.642632 -1866.311540 -1716.006192
111898  gdb_111899               NC1=NC(CO)C2OC12       2.76267    1.380760    1.025120   3.9542   70.13 -0.2367  0.0034  0.2401  1150.1820  0.137389 -455.130701 -455.122694 -455.121750 -455.163224  30.954 -1630.128447 -1640.212517 -1649.695433 -1513.780749
111899  gdb_111900              CC1=CC(CO)C(=O)C1       3.29610    1.104730    0.870040   3.8894   78.55 -0.2457 -0.0292  0.2165  1339.1488  0.158406 -423.064583 -423.055614 -423.054670 -423.098449  33.497 -1885.847150 -1897.105917 -1907.774825 -1757.587448
111900  gdb_111901              CC1=CC(CO)C(=O)N1       3.40925    1.146160    0.902580   4.9946   75.05 -0.2216 -0.0078  0.2138  1283.8840  0.147917 -439.139262 -439.130504 -439.129560 -439.172663  32.871 -1784.104723 -1794.606714 -1804.682626 -1661.930604
111901  gdb_111902              CC1=NC(CO)C(=N)N1       2.19538    1.450810    0.920800   5.5175   76.10 -0.2331 -0.0061  0.2271  1260.5032  0.148210 -435.298270 -435.289209 -435.288265 -435.332297  33.233 -1723.008565 -1733.319793 -1743.395705 -1600.867075
111902  gdb_111903              CC1=NC(CO)C(=O)N1       2.20336    1.448210    0.920620   4.6560   70.90 -0.2498 -0.0180  0.2318  1242.5666  0.136232 -455.201751 -455.192952 -455.192008 -455.235551  32.039 -1674.712962 -1684.300044 -1693.782960 -1559.166592
111903  gdb_111904              CC1=NC(CO)C(=O)O1       2.30668    1.429530    0.930220   3.1466   66.75 -0.2719 -0.0280  0.2439  1219.8511  0.123730 -475.078699 -475.070139 -475.069195 -475.112351  30.765 -1609.767663 -1618.616167 -1627.506087 -1500.865986
111904  gdb_111905                CCC1C=C(C)CC1=O       3.05490    1.101160    0.858570   2.6818   86.17 -0.2350 -0.0151  0.2199  1412.1010  0.181185 -387.138983 -387.129409 -387.128465 -387.173708  35.463 -2068.867053 -2081.523909 -2093.378809 -1928.031443
111905  gdb_111906                CCC1C=C(C)NC1=O       3.18558    1.133620    0.883430   3.5090   82.60 -0.2101  0.0039  0.2140  1362.1752  0.170556 -403.212917 -403.203496 -403.202552 -403.247111  35.014 -1966.657132 -1978.520817 -1989.782721 -1831.865688
111906  gdb_111907                CCC1N=C(C)NC1=N       2.24404    1.380760    0.902250   3.7271   83.49 -0.2260  0.0039  0.2299  1336.3056  0.171102 -399.375142 -399.365613 -399.364668 -399.409628  34.986 -1907.579669 -1919.374956 -1930.636233 -1772.611269
111907  gdb_111908                CCC1N=C(C)NC1=O       2.25628    1.379530    0.903370   3.0142   78.23 -0.2404 -0.0080  0.2324  1317.1788  0.159173 -419.279311 -419.270055 -419.269111 -419.313551  33.763 -1859.715793 -1870.793837 -1881.462745 -1731.330589
111908  gdb_111909                CCC1N=C(C)OC1=O       2.34362    1.375810    0.916080   2.2660   73.94 -0.2655 -0.0186  0.2469  1290.8161  0.146771 -439.157098 -439.148110 -439.147166 -439.191157  32.409 -1795.296974 -1805.654637 -1815.730549 -1673.535755
111909  gdb_111910                CCC1N=C(N)NC1=O       2.29150    1.399060    0.913800   3.7837   74.93 -0.2330  0.0053  0.2383  1274.8001  0.148767 -435.334295 -435.325367 -435.324423 -435.368036  33.288 -1745.614576 -1756.009263 -1766.085175 -1623.293619
111910  gdb_111911                CCN1C=C(CC1=O)C       2.61426    1.224360    0.894420   3.2686   84.19 -0.1999  0.0036  0.2036  1358.8181  0.170253 -403.210075 -403.200583 -403.199639 -403.244829  34.625 -1964.873751 -1976.692883 -1987.954787 -1830.433713
111911  gdb_111912                COC1C=C(C)CC1=O       3.09268    1.159590    0.887030   2.3983   79.94 -0.2243 -0.0249  0.1995  1338.4562  0.157097 -423.049570 -423.040142 -423.039198 -423.084511  33.918 -1876.426358 -1887.397097 -1898.066005 -1748.841228
111912  gdb_111913                COC1C=C(C)NC1=O       3.23150    1.190180    0.910190   3.1005   76.15 -0.2187 -0.0121  0.2066  1291.9884  0.146437 -439.121554 -439.112324 -439.111380 -439.155657  33.462 -1772.992794 -1783.198600 -1793.274512 -1651.259186
111913  gdb_111914              NC1=NC(CO)C(=O)N1       2.23269    1.476210    0.933720   5.5254   67.61 -0.2394 -0.0038  0.2356  1198.5636  0.125833 -471.257098 -471.248624 -471.247680 -471.290386  31.592 -1560.839531 -1569.741374 -1578.631294 -1451.349251
111914  gdb_111915                NCC1N=C(N)NC1=O       2.28938    1.424980    0.920300   4.7926   71.23 -0.2284  0.0034  0.2318  1236.7121  0.138198 -451.376084 -451.367328 -451.366384 -451.409599  32.669 -1623.233379 -1632.846816 -1642.329732 -1507.147979
111915  gdb_111916               CC1=CC(CO)C(O)C1       2.38460    1.196290    0.893710   0.8852   81.51 -0.2333  0.0253  0.2585  1364.9467  0.181800 -424.236618 -424.226951 -424.226007 -424.270998  36.289 -1993.458041 -2006.055912 -2017.910812 -1852.149917
111916  gdb_111917                 CC1CC(C)=CC1CO       1.95605    1.349550    0.882440   1.9909   88.04 -0.2291  0.0193  0.2485  1405.7012  0.205558 -388.309465 -388.299548 -388.298604 -388.344016  37.569 -2175.503422 -2189.722148 -2202.763040 -2021.187664
111917  gdb_111918                 CC1OC(C)=NC1CO       2.19620    1.388820    0.933720   2.5526   76.33 -0.2417  0.0202  0.2620  1295.4121  0.170599 -440.314392 -440.304854 -440.303910 -440.349693  34.657 -1893.657755 -1905.447394 -1916.709298 -1759.304940
111918  gdb_111919                 CC1OC(N)=NC1CO       2.12607    1.479930    0.959830   3.4386   72.82 -0.2254  0.0471  0.2725  1240.8898  0.160257 -456.370900 -456.361779 -456.360834 -456.404992  34.188 -1780.512862 -1791.674992 -1802.343272 -1651.778763
111919  gdb_111920                 CCC1C=C(C)CC1C       2.27800    1.169950    0.869270   0.2378   95.75 -0.2229  0.0334  0.2563  1486.9537  0.228682 -352.387120 -352.376924 -352.375980 -352.421865  38.916 -2360.565866 -2376.387251 -2390.614135 -2193.256907
111920  gdb_111921                 CCC1C=C(C)CC1O       2.37583    1.171200    0.882620   1.5806   88.79 -0.2338  0.0239  0.2576  1433.7712  0.205066 -388.315139 -388.305196 -388.304252 -388.349797  37.662 -2179.063908 -2193.266319 -2206.307211 -2024.815293
111921  gdb_111922                 CCC1N=C(C)OC1C       2.15737    1.367790    0.920160   1.3127   83.83 -0.2366  0.0310  0.2676  1364.9445  0.193463 -404.390605 -404.380615 -404.379671 -404.426180  36.423 -2077.815331 -2091.099069 -2103.546965 -1930.519516
111922  gdb_111923                 CCC1N=C(N)OC1C       2.13540    1.422040    0.940050   1.6302   80.31 -0.2187  0.0577  0.2763  1314.9054  0.183294 -420.446530 -420.437008 -420.436064 -420.480908  35.863 -1964.304600 -1976.992832 -1988.847732 -1822.635031
111923  gdb_111924                 COC1C=C(C)CC1C       2.15619    1.340440    0.916980   1.0368   89.42 -0.2348  0.0204  0.2552  1386.0444  0.204677 -388.305567 -388.295473 -388.294529 -388.340583  37.336 -2173.057392 -2187.165049 -2200.205941 -2019.033425
111924  gdb_111925                 COC1C=C(C)CC1O       3.17318    1.115930    0.923150   1.6950   82.04 -0.2392  0.0192  0.2585  1347.8447  0.181486 -424.233394 -424.223770 -424.222826 -424.267929  35.730 -1991.434952 -2004.059806 -2015.914706 -1850.224092
111925  gdb_111926               CCC1C=C2CC3C1C23       3.86931    1.189640    1.101560   0.9932   89.76 -0.2065 -0.0272  0.1793  1207.5887  0.182996 -349.857011 -349.849107 -349.848163 -349.889332  31.901 -2028.602938 -2042.308362 -2054.163262 -1886.514820
111926  gdb_111927               CCC1C=C2CC3C2N13       3.59223    1.322230    1.210670   0.8592   85.46 -0.2089 -0.0424  0.1665  1119.5639  0.171021 -365.890108 -365.882273 -365.881329 -365.922404  31.288 -1900.767432 -1913.626974 -1924.888878 -1765.041000
111927  gdb_111928               CCC1C=C2CN3C1C23       3.98399    1.198260    1.114270   1.0644   86.21 -0.2091 -0.0345  0.1745  1179.3405  0.171293 -365.891135 -365.883301 -365.882357 -365.923424  31.188 -1901.411883 -1914.272053 -1925.533957 -1765.681059
111928  gdb_111929               CCC1N=C2OC3C1C23       4.06108    1.248830    1.143840   3.4300   77.40 -0.2177 -0.0558  0.1619  1122.1924  0.145882 -401.813496 -401.805727 -401.804782 -401.845800  30.496 -1716.359479 -1727.482704 -1737.557988 -1593.753006
111929  gdb_111930               COC1C=C2CC3C1C23       4.00726    1.259570    1.167550   0.4989   84.00 -0.2117 -0.0304  0.1813  1124.3461  0.159217 -385.772666 -385.765028 -385.764084 -385.804792  30.195 -1839.342458 -1851.437067 -1862.105975 -1710.246914
111930  gdb_111931               COC1C=C2CN3C1C23       4.13021    1.269810    1.181020   1.5513   80.41 -0.2145 -0.0381  0.1765  1096.6937  0.147473 -401.805608 -401.798039 -401.797094 -401.837716  29.471 -1711.409688 -1722.658415 -1732.733699 -1588.680223
111931  gdb_111932               OCC1C=C2CC3C1C23       3.89769    1.215230    1.124060   2.1966   82.50 -0.2060 -0.0271  0.1789  1135.8015  0.159597 -385.777796 -385.770130 -385.769185 -385.809932  30.576 -1842.561579 -1854.638618 -1865.306898 -1713.472310
111932  gdb_111933               OCC1C=C2CC3C2N13       3.11253    1.580060    1.509810   0.7844   76.98 -0.2123 -0.0458  0.1665   953.4893  0.147901 -401.811681 -401.804212 -401.803268 -401.843526  29.799 -1715.220550 -1726.532028 -1736.607940 -1592.326050
111933  gdb_111934               OCC1C=C2CN3C1C23       4.01520    1.224050    1.137870   1.6152   78.98 -0.2086 -0.0348  0.1738  1107.6314  0.147855 -401.811497 -401.803890 -401.802945 -401.843629  29.880 -1715.105089 -1726.329970 -1736.405254 -1592.390684
111934  gdb_111935               OCC1N=C2CC3C1N23       4.08175    1.279990    1.167840   2.8897   73.30 -0.2475 -0.0523  0.1953  1068.0837  0.137145 -417.897761 -417.890621 -417.889677 -417.929443  28.250 -1620.632354 -1631.261101 -1640.744017 -1504.012944
111935  gdb_111936               OCC1N=C2NC3C1C23       3.99434    1.287090    1.168580   4.4423   74.39 -0.2339 -0.0615  0.1724  1066.4065  0.136210 -417.859335 -417.852094 -417.851149 -417.891042  28.993 -1596.519693 -1607.085062 -1616.567350 -1479.915971
111936  gdb_111937               OCC1N=C2OC3C1C23       4.04346    1.296880    1.181320   4.0011   69.80 -0.2275 -0.0657  0.1618  1041.5574  0.123133 -437.737487 -437.730234 -437.729290 -437.769251  28.656 -1532.329915 -1541.999201 -1550.889121 -1422.499525
111937  gdb_111938               CCC1C=CC(=O)C1=O       3.19285    1.182120    0.909670   5.0836   76.18 -0.2311 -0.0929  0.1382  1267.6784  0.135299 -421.870525 -421.861938 -421.860994 -421.904443  31.173 -1764.416629 -1774.137998 -1783.620914 -1649.560519
111938  gdb_111939               CCN1C=CC(=O)C1=N       3.16137    1.296680    0.996270   4.4249   78.89 -0.2239 -0.0789  0.1450  1188.7529  0.136798 -418.051658 -418.043174 -418.042230 -418.085409  31.015 -1717.204106 -1726.989482 -1736.472398 -1601.883012
111939  gdb_111940               CCN1C=CC(=O)C1=O       3.21172    1.269010    0.981120   5.8663   73.83 -0.2387 -0.0916  0.1471  1189.2499  0.124042 -437.941087 -437.932608 -437.931663 -437.975098  30.437 -1660.090747 -1668.990707 -1677.880000 -1551.670370
111940  gdb_111941               CNC1C=CC(=O)C1=O       3.32618    1.196370    0.915700   5.5854   74.35 -0.2255 -0.0924  0.1331  1237.7323  0.123773 -437.901265 -437.892681 -437.891737 -437.935313  30.706 -1635.102084 -1643.936156 -1652.826076 -1526.704924
111941  gdb_111942               COC1C=CC(=O)C1=O       3.17804    1.329720    0.975200   4.3201   69.86 -0.2294 -0.0967  0.1328  1155.2662  0.111274 -457.779443 -457.771107 -457.770163 -457.813061  29.625 -1570.928621 -1579.029762 -1587.326686 -1468.999197
111942  gdb_111943               OCC1C=CC(=O)C1=O       3.24275    1.200820    0.918550   4.6866   68.91 -0.2338 -0.0941  0.1397  1200.1520  0.111840 -457.791536 -457.783173 -457.782229 -457.825225  29.880 -1578.517087 -1586.601286 -1594.898210 -1476.632216
111943  gdb_111944                CC1C(CO)C=CC1=O       2.87511    1.225180    0.932190   3.4697   77.80 -0.2348 -0.0416  0.1932  1254.3812  0.159086 -423.057971 -423.048922 -423.047978 -423.092150  33.455 -1881.698061 -1892.906626 -1903.575534 -1753.634769
111944  gdb_111945                CCC1C=CC(=O)C1C       2.79701    1.213820    0.926760   3.5371   85.14 -0.2337 -0.0425  0.1912  1318.5239  0.182511 -387.136111 -387.126833 -387.125889 -387.170483  34.739 -2067.064847 -2079.907446 -2091.762346 -1926.007726
111945  gdb_111946                CCC1C=CC(=O)C1O       2.74034    1.279130    0.990770   3.0523   78.06 -0.2485 -0.0550  0.1935  1234.9023  0.159110 -423.062253 -423.053390 -423.052446 -423.096091  33.145 -1884.385054 -1895.710337 -1906.379245 -1756.107782
111946  gdb_111947                CCC1C=CC(=O)N1C       3.00196    1.217020    0.923680   4.2493   82.45 -0.2341 -0.0261  0.2079  1300.5004  0.171064 -403.204059 -403.194748 -403.193804 -403.238363  33.957 -1961.098657 -1973.031368 -1984.293272 -1826.376240
111947  gdb_111948                CN1C(CO)C=CC1=O       2.47478    1.467090    1.158850   3.3341   74.42 -0.2451 -0.0336  0.2115  1111.8321  0.147825 -439.126002 -439.117122 -439.116178 -439.159731  32.374 -1775.783954 -1786.209389 -1796.285301 -1653.815657
111948  gdb_111949                COC1C=CC(=O)C1C       3.17664    1.217830    0.944750   3.9061   78.91 -0.2376 -0.0493  0.1883  1254.7101  0.158309 -423.049963 -423.040752 -423.039808 -423.084967  33.210 -1876.672969 -1887.779878 -1898.448786 -1749.127372
111949  gdb_111950                COC1C=CC(=O)C1O       3.20118    1.292560    0.993790   4.4917   71.49 -0.2304 -0.0580  0.1724  1170.9523  0.135169 -458.970689 -458.961953 -458.961008 -459.005344  31.674 -1690.594587 -1700.221830 -1709.704119 -1575.944928
111950  gdb_111951                OCC1C=CC(=O)C1O       2.81305    1.298030    0.999270   2.3474   70.74 -0.2490 -0.0543  0.1947  1169.6462  0.135779 -458.984050 -458.975430 -458.974485 -459.017653  31.818 -1698.978735 -1708.678769 -1718.161058 -1583.668936
111951  gdb_111952                CC1C=CC(CO)C1=O       2.91363    1.172190    0.930810   1.7084   77.28 -0.2409 -0.0189  0.2220  1289.9597  0.158121 -423.053518 -423.044221 -423.043276 -423.088180  33.877 -1878.903763 -1889.956707 -1900.624987 -1751.143558
111952  gdb_111953                CCC1C=CC(C)C1=O       2.85230    1.160970    0.926410   2.3374   84.64 -0.2371 -0.0159  0.2212  1354.4923  0.181599 -387.132763 -387.123255 -387.122311 -387.167654  35.140 -2064.963947 -2077.662219 -2089.517119 -1924.232503
111953  gdb_111954                CCC1C=CC(O)C1=O       3.15978    1.140000    0.898250   2.4750   77.14 -0.2500 -0.0283  0.2217  1318.6690  0.158138 -423.054241 -423.045109 -423.044164 -423.088573  33.723 -1879.357452 -1890.513935 -1901.182215 -1751.390169
111954  gdb_111955                CCC1C=CN(C)C1=O       3.20768    1.162950    0.907770   2.9654   82.54 -0.2082  0.0000  0.2082  1335.3281  0.170683 -403.202403 -403.192956 -403.192012 -403.236959  34.283 -1960.059502 -1971.906872 -1983.168776 -1825.495217
111955  gdb_111956                CCC1N=CN(C)C1=N       3.22193    1.184550    0.923870   3.5305   83.02 -0.2235 -0.0023  0.2212  1318.6603  0.171582 -399.361150 -399.351716 -399.350771 -399.395768  33.963 -1898.799563 -1910.654463 -1921.915740 -1763.913994
111956  gdb_111957                CCC1N=CN(C)C1=O       3.26543    1.184820    0.926790   2.4595   78.25 -0.2433 -0.0143  0.2290  1299.9087  0.159563 -419.266020 -419.256759 -419.255815 -419.300499  32.951 -1851.375571 -1862.450477 -1873.119385 -1723.140342
111957  gdb_111958                CCN1C=CC(C)C1=O       2.73768    1.274360    1.029170   2.9995   81.98 -0.2074  0.0005  0.2079  1256.6947  0.170721 -403.204871 -403.195508 -403.194563 -403.239600  34.270 -1961.608194 -1973.508275 -1984.769551 -1827.152468
111958  gdb_111959                CCN1C=CC(O)C1=O       2.81876    1.270730    1.023500   4.1941   74.66 -0.2177 -0.0213  0.1964  1211.7131  0.147051 -439.121212 -439.112024 -439.111079 -439.156054  33.147 -1772.778186 -1783.010348 -1793.085632 -1651.508307
111959  gdb_111960                CCN1C=NC(C)C1=N       2.71643    1.301930    1.051790   3.5930   82.12 -0.2222 -0.0017  0.2205  1235.4122  0.171638 -399.362958 -399.353682 -399.352738 -399.397484  33.935 -1899.934100 -1911.888146 -1923.150050 -1764.990799
111960  gdb_111961                CCN1C=NC(C)C1=O       2.76042    1.290730    1.050070   2.5535   77.43 -0.2420 -0.0135  0.2284  1224.6805  0.159564 -419.268198 -419.259001 -419.258057 -419.303122  32.943 -1852.742285 -1863.857352 -1874.526260 -1724.786298
111961  gdb_111962                CN1C=CC(CO)C1=O       3.26916    1.173120    0.913030   2.5396   75.16 -0.2093 -0.0004  0.2089  1270.6606  0.147206 -439.123006 -439.113767 -439.112823 -439.157379  33.019 -1773.903937 -1784.104096 -1794.180008 -1652.339756
111962  gdb_111963                CN1C=NC(CO)C1=N       3.24636    1.206040    0.937740   5.3084   75.60 -0.2310 -0.0121  0.2189  1246.1169  0.148684 -435.284144 -435.275172 -435.274228 -435.318296  32.237 -1714.144372 -1724.511449 -1734.587361 -1592.081322
111963  gdb_111964                CN1C=NC(CO)C1=O       3.29729    1.202790    0.938830   4.1682   70.89 -0.2503 -0.0243  0.2260  1229.2282  0.136601 -455.188362 -455.179541 -455.178597 -455.222429  31.262 -1666.311244 -1675.884521 -1685.367437 -1550.932419
111964  gdb_111965                CNC1C=CC(O)C1=O       3.32508    1.156320    0.909480   2.8782   74.43 -0.2284 -0.0281  0.2003  1281.7971  0.146814 -439.086744 -439.077698 -439.076753 -439.120925  33.122 -1751.149206 -1761.470474 -1771.545758 -1629.464543
111965  gdb_111966                COC1C=CC(C)C1=O       3.02387    1.209170    0.949120   3.1905   78.42 -0.2385 -0.0235  0.2150  1287.1039  0.157433 -423.039955 -423.030586 -423.029641 -423.074978  33.592 -1870.392858 -1881.400621 -1892.068902 -1742.859184
111966  gdb_111967                COC1C=CC(O)C1=O       3.34128    1.187890    0.927970   3.3997   70.99 -0.2549 -0.0322  0.2226  1245.3268  0.134003 -458.961767 -458.952814 -458.951870 -458.996049  32.148 -1684.995952 -1694.487026 -1703.969942 -1570.112232
111967  gdb_111968                COC1C=CN(C)C1=O       3.30066    1.224910    0.943370   3.6651   76.24 -0.2154 -0.0165  0.1989  1259.5623  0.146501 -439.107276 -439.097986 -439.097041 -439.141886  32.735 -1764.033221 -1774.201376 -1784.276661 -1642.617759
111968  gdb_111969                OCC1C=CC(O)C1=O       3.20106    1.155990    0.908290   1.8911   69.85 -0.2525 -0.0313  0.2212  1249.2691  0.134703 -458.974876 -458.965967 -458.965023 -459.008994  32.432 -1693.221967 -1702.740651 -1712.223567 -1578.235336
111969  gdb_111970                 CC1C(O)C=CC1CO       2.30561    1.317640    1.061420   1.5094   79.47 -0.2503  0.0115  0.2618  1230.6116  0.182447 -424.227804 -424.218291 -424.217347 -424.261883  36.034 -1987.927177 -2000.621684 -2012.476584 -1846.430172
111970  gdb_111971                 CC1C=CC(CO)C1C       3.19901    1.067310    0.883230   1.2945   87.07 -0.2308  0.0283  0.2590  1396.0214  0.205691 -388.299397 -388.289715 -388.288771 -388.333474  37.318 -2169.185661 -2183.551852 -2196.592744 -2014.572464
111971  gdb_111972                 CC1C=CC(CO)C1O       3.27614    1.104800    0.907430   1.5255   80.36 -0.2344  0.0282  0.2625  1333.2513  0.181928 -424.228424 -424.218833 -424.217888 -424.262644  36.211 -1988.316232 -2000.961794 -2012.816066 -1846.907707
111972  gdb_111973                 CCC1C=CC(C)C1C       3.16351    1.051410    0.875240   0.1969   94.38 -0.2313  0.0267  0.2580  1466.4073  0.229069 -352.377966 -352.368038 -352.367094 -352.412243  38.634 -2354.821649 -2370.811206 -2385.038090 -2187.219015
111973  gdb_111974                 CCC1C=CC(C)C1O       3.25123    1.085950    0.897000   1.3639   87.76 -0.2348  0.0267  0.2616  1404.7029  0.205230 -388.306541 -388.296703 -388.295759 -388.341014  37.527 -2173.668586 -2187.936885 -2200.977777 -2019.303882
111974  gdb_111975                 CCC1C=CC(O)C1C       2.26405    1.299930    1.052640   1.6802   86.69 -0.2501  0.0100  0.2601  1293.3023  0.205928 -388.306374 -388.296655 -388.295711 -388.340615  37.293 -2173.563792 -2187.906765 -2200.947657 -2019.053506
111975  gdb_111976                 CCC1C=CC(O)C1O       2.36220    1.320000    1.075790   2.3598   79.53 -0.2516 -0.0020  0.2497  1234.4985  0.182927 -424.236646 -424.227441 -424.226497 -424.270581  35.353 -1993.475611 -2006.363391 -2018.218291 -1851.888246
111976  gdb_111977                 COC1C=CC(C)C1C       3.23167    1.121430    0.922110   1.0755   87.95 -0.2402  0.0206  0.2609  1371.4862  0.204993 -388.294910 -388.285104 -388.284160 -388.329408  37.056 -2166.370028 -2180.658408 -2193.699300 -2012.021012
111977  gdb_111978                 COC1C=CC(C)C1O       3.08286    1.239120    0.985890   1.7162   80.68 -0.2485  0.0130  0.2615  1267.6005  0.181882 -424.226152 -424.216730 -424.215786 -424.260373  35.428 -1986.890532 -1999.642142 -2011.497042 -1845.482634
111978  gdb_111979                 COC1C=CC(O)C1C       2.18742    1.496160    1.208710   2.4950   80.00 -0.2513  0.0003  0.2516  1163.8782  0.182039 -424.224658 -424.215183 -424.214239 -424.258884  35.460 -1985.953033 -1998.671386 -2010.526286 -1844.548273
111979  gdb_111980                 COC1C=CC(O)C1O       2.22861    1.546060    1.269410   3.0855   72.71 -0.2502 -0.0104  0.2398  1095.4044  0.159163 -460.151631 -460.142734 -460.141790 -460.185074  33.660 -1803.794701 -1815.098020 -1825.766928 -1675.013539
111980  gdb_111981                 OCC1C=CC(O)C1O       2.42384    1.334680    1.080260   1.7775   72.30 -0.2551 -0.0006  0.2545  1173.4169  0.159481 -460.158024 -460.149033 -460.148089 -460.191890  34.038 -1807.806366 -1819.050700 -1829.719608 -1679.290640
111981  gdb_111982               CC12CC1C(CO)C=C2       3.97273    1.049080    0.934740   1.3444   84.14 -0.2232  0.0238  0.2470  1322.3111  0.182653 -387.085562 -387.076604 -387.075660 -387.118898  34.655 -2035.344894 -2048.388296 -2060.243196 -1893.637674
111982  gdb_111983               CC12CN1C(CO)C=C2       3.28906    1.232600    1.029260   2.5269   80.14 -0.2259  0.0054  0.2313  1215.2795  0.171093 -403.126580 -403.117943 -403.116999 -403.159593  33.600 -1912.479887 -1924.835539 -1936.097443 -1776.947356
111983  gdb_111984               CC12NC1C(CO)C=C2       4.05988    1.067100    0.942820   2.2210   80.30 -0.2308  0.0089  0.2397  1292.2802  0.171372 -403.126571 -403.117779 -403.116835 -403.159816  33.857 -1912.474240 -1924.732628 -1935.994532 -1777.087290
111984  gdb_111985               CC12OC1C(CO)C=C2       4.19035    1.080660    0.952800   0.6408   76.47 -0.2409  0.0056  0.2464  1267.2723  0.158289 -423.012737 -423.003940 -423.002996 -423.046062  33.262 -1853.313319 -1864.680017 -1875.348925 -1724.714134
111985  gdb_111986               CCC1C=CC2(C)CC12       3.89506    1.036700    0.924660   0.2203   91.53 -0.2226  0.0222  0.2448  1392.8607  0.206029 -351.163929 -351.154732 -351.153788 -351.197506  35.964 -2220.854125 -2235.525285 -2248.566177 -2066.183197
111986  gdb_111987               CCC1C=CC2(C)NC12       4.00236    1.059130    0.936630   1.5378   87.98 -0.2258  0.0169  0.2427  1359.4850  0.194545 -367.205020 -367.195943 -367.194999 -367.238561  35.183 -2098.034926 -2111.892207 -2124.340103 -1949.718781
111987  gdb_111988               CCC1C=CC2(C)OC12       4.10065    1.068210    0.942490   1.6769   83.87 -0.2404  0.0042  0.2446  1336.8474  0.181683 -387.091179 -387.082146 -387.081202 -387.124770  34.552 -2038.869612 -2051.865951 -2063.720851 -1897.322407
111988  gdb_111989               CCC1C=CC2(O)CC12       3.95881    1.044790    0.929760   1.2618   83.77 -0.2269  0.0177  0.2447  1334.0315  0.182270 -387.085472 -387.076538 -387.075594 -387.118798  34.890 -2035.288418 -2048.346881 -2060.201781 -1893.574923
111989  gdb_111990               COC1C=CC2(C)CC12       4.00253    1.100880    0.976200   0.9426   85.06 -0.2279  0.0119  0.2399  1300.5157  0.182028 -387.077425 -387.068423 -387.067479 -387.111012  34.326 -2030.238854 -2043.254645 -2055.109545 -1888.689138
111990  gdb_111991               COC1C=CC2(C)NC12       4.11885    1.102660    0.974600   2.1349   81.49 -0.2254  0.0075  0.2329  1285.0934  0.170412 -403.114314 -403.105422 -403.104477 -403.147834  33.593 -1904.782862 -1916.978499 -1928.239776 -1769.568477
111991  gdb_111992               COC1C=CC2(C)OC12       4.23607    1.107870    0.976460   2.7241   77.36 -0.2449 -0.0051  0.2398  1266.7606  0.157599 -422.999343 -422.990500 -422.989556 -423.032892  32.947 -1844.908463 -1856.246296 -1866.915204 -1716.449841
111992  gdb_111993               COC1C=CC2(O)CC12       4.06630    1.111120    0.982460   1.1168   77.24 -0.2313  0.0067  0.2380  1242.0558  0.158243 -422.998342 -422.989596 -422.988652 -423.031712  33.260 -1844.280326 -1855.679027 -1866.347935 -1715.709380
111993  gdb_111994               OCC1C=CC2(O)CC12       4.03939    1.057800    0.940390   2.3218   76.45 -0.2277  0.0195  0.2472  1263.5182  0.158884 -423.007069 -422.998373 -422.997429 -423.040150  33.582 -1849.756597 -1861.186674 -1871.855582 -1721.004301
111994  gdb_111995               CC1C2C(CO)N=CN12       2.89756    1.306330    1.163110   2.5332   75.23 -0.2383 -0.0088  0.2294  1131.7038  0.160752 -419.183194 -419.174918 -419.173974 -419.215978  31.705 -1799.401510 -1811.094513 -1821.763421 -1670.102653
111995  gdb_111996               CC1C2C=CC(CO)C12       2.69223    1.280060    1.111300   1.4041   83.34 -0.2225  0.0218  0.2443  1200.4600  0.183351 -387.079615 -387.070857 -387.069913 -387.112741  34.054 -2031.613098 -2044.782002 -2056.636902 -1889.774101
111996  gdb_111997               CC1C2C=CC(CO)N12       2.50390    1.476000    1.226990   2.6094   79.49 -0.2219  0.0034  0.2252  1108.5743  0.171729 -403.117628 -403.109178 -403.108234 -403.150475  33.039 -1906.862427 -1919.335423 -1930.597327 -1771.225729
111997  gdb_111998               CCC1C=CC2C(C)C12       2.64791    1.263790    1.097500   0.2210   90.60 -0.2217  0.0204  0.2421  1265.0464  0.206730 -351.157848 -351.148847 -351.147902 -351.191239  35.367 -2217.038243 -2231.832395 -2244.872659 -2062.250598
111998  gdb_111999               CCC1C=CC2C(O)C12       2.75918    1.300760    1.142170   1.4889   83.06 -0.2216  0.0071  0.2287  1193.1883  0.183164 -387.083739 -387.075111 -387.074167 -387.116804  33.957 -2034.200945 -2047.451425 -2059.306325 -1892.323671
111999  gdb_112000               CN1C2C=CC(CO)C12       2.84201    1.293610    1.127130   1.3574   79.89 -0.2211  0.0089  0.2300  1164.2183  0.171312 -403.111265 -403.102614 -403.101669 -403.144347  33.213 -1902.869587 -1915.216454 -1926.477730 -1767.380354
112000  gdb_112001               COC1C=CC2C(C)C12       2.65719    1.404350    1.188010   0.8791   84.13 -0.2281  0.0100  0.2381  1161.8513  0.182657 -387.072790 -387.063930 -387.062986 -387.106211  33.771 -2027.330349 -2040.435247 -2052.290147 -1885.676468
112001  gdb_112002               COC1C=CC2C(O)C12       2.76087    1.486030    1.247140   2.4046   76.58 -0.2241  0.0035  0.2276  1081.8229  0.159653 -422.999884 -422.991608 -422.990664 -423.032614  32.010 -1845.247945 -1856.941576 -1867.610484 -1716.275393
112002  gdb_112003                 COC1C=CC2C1N2C       3.28389    1.179720    1.096510   1.9364   81.06 -0.2229 -0.0023  0.2207  1215.5540  0.170539 -403.106241 -403.097501 -403.096557 -403.139727  32.908 -1899.716982 -1912.008000 -1923.269904 -1764.481262
112003  gdb_112004               OCC1C=CC2C(O)C12       2.78692    1.310430    1.151210   1.9063   75.58 -0.2273 -0.0001  0.2272  1133.1086  0.159743 -423.005242 -422.996781 -422.995837 -423.038168  32.799 -1848.610139 -1860.187680 -1870.856588 -1719.760578
112004  gdb_112005                 CC12CC1C=CC2CO       2.50954    1.386650    1.079100   1.4088   83.41 -0.2230  0.0240  0.2471  1201.6240  0.182651 -387.085280 -387.076362 -387.075418 -387.118546  34.606 -2035.167937 -2048.236439 -2060.091339 -1893.416791
112005  gdb_112006                 CC12CN1C=NC2CO       2.72100    1.395600    1.116720   2.3201   75.31 -0.2456 -0.0081  0.2374  1140.5800  0.160170 -419.189970 -419.181560 -419.180616 -419.222835  32.194 -1803.653511 -1815.262428 -1825.931336 -1674.405483
112006  gdb_112007                 CC12NC1C=CC2CO       2.51547    1.411560    1.089470   2.0413   79.64 -0.2307  0.0076  0.2383  1175.7578  0.171366 -403.126471 -403.117692 -403.116748 -403.159709  33.834 -1912.411489 -1924.678035 -1935.939939 -1777.020147
112007  gdb_112008                 CC12OC1C=CC2CO       2.55243    1.442040    1.099030   0.8488   75.71 -0.2419  0.0037  0.2456  1150.4937  0.158315 -423.012280 -423.003495 -423.002550 -423.045585  33.244 -1853.026547 -1864.400775 -1875.069056 -1724.414812
112008  gdb_112009                 CCC1C=CC2CC12C       2.46982    1.369510    1.066600   0.2700   90.69 -0.2225  0.0225  0.2450  1264.6030  0.206041 -351.163825 -351.154677 -351.153733 -351.197335  35.906 -2220.788864 -2235.490772 -2248.531664 -2066.075893
112009  gdb_112010                 CCC1C=CC2CC12O       2.53847    1.372360    1.070850   1.3434   83.51 -0.2259  0.0186  0.2445  1220.1901  0.182230 -387.086716 -387.077792 -387.076848 -387.120046  34.863 -2036.069040 -2049.133777 -2060.988677 -1894.358055
112010  gdb_112011                 CCC1C=CC2NC12C       2.48874    1.400320    1.081460   1.5362   87.17 -0.2251  0.0156  0.2407  1235.4956  0.194585 -367.204931 -367.195885 -367.194941 -367.238449  35.125 -2097.979078 -2111.855812 -2124.303708 -1949.648500
112011  gdb_112012                 CCC1C=CC2OC12C       2.50845    1.424250    1.086000   1.7193   82.98 -0.2415  0.0026  0.2440  1212.9551  0.181744 -387.090807 -387.081801 -387.080856 -387.124357  34.514 -2038.636179 -2051.649461 -2063.503733 -1897.063246
112012  gdb_112013                 COC1C=CC2CC12C       2.48438    1.487030    1.137950   0.8566   84.31 -0.2280  0.0119  0.2399  1177.7124  0.182012 -387.077731 -387.068755 -387.067811 -387.111236  34.299 -2030.430871 -2043.462978 -2055.317878 -1888.829700
112013  gdb_112014                 COC1C=CC2CC12O       2.55904    1.489510    1.143040   1.0557   76.98 -0.2310  0.0077  0.2387  1133.2804  0.158388 -423.000491 -422.991835 -422.990891 -423.033697  33.132 -1845.628843 -1857.084020 -1867.752928 -1716.954985
112014  gdb_112015                 COC1C=CC2NC12C       2.52233    1.508330    1.131110   2.0259   80.72 -0.2253  0.0061  0.2314  1159.8082  0.170424 -403.114528 -403.105654 -403.104710 -403.148002  33.560 -1904.917149 -1917.124081 -1928.385985 -1769.673899
112015  gdb_112016                 COC1C=CC2OC12C       2.54584    1.531840    1.131590   2.6695   76.53 -0.2453 -0.0069  0.2384  1139.9673  0.157603 -422.999532 -422.990687 -422.989743 -423.033072  32.946 -1845.027062 -1856.363640 -1867.032548 -1716.562792
112016  gdb_112017                 OCC1C=CC2CC12O       2.52592    1.593790    1.193630   2.7467   75.99 -0.2289  0.0167  0.2456  1078.0667  0.159338 -423.011450 -423.003070 -423.002126 -423.044046  33.113 -1852.505714 -1864.134084 -1874.802992 -1723.449076
112017  gdb_112018                 CCC1C=CC2CC1C2       3.29509    1.223270    1.080540   0.2196   90.40 -0.2298  0.0208  0.2506  1248.8582  0.208398 -351.157678 -351.149479 -351.148535 -351.190245  33.348 -2216.931566 -2232.228981 -2245.269873 -2061.626854
112018  gdb_112019                 CCC1C=CC2CC1O2       3.38861    1.265660    1.115650   1.5762   82.85 -0.2325  0.0047  0.2372  1190.3761  0.184220 -387.079153 -387.071127 -387.070183 -387.111708  31.951 -2031.323189 -2044.951430 -2056.806330 -1889.125885
112019  gdb_112020                 COC1C=CC2CC1C2       3.36688    1.306130    1.148230   0.8899   84.02 -0.2373  0.0120  0.2492  1162.6834  0.184377 -387.073064 -387.065026 -387.064082 -387.105690  31.755 -2027.502287 -2041.122997 -2052.977897 -1885.349535
112020  gdb_112021                 COC1C=CC2CC1O2       3.50240    1.321380    1.159690   2.6039   76.49 -0.2355 -0.0027  0.2329  1123.1168  0.160071 -422.990706 -422.982840 -422.981895 -423.023331  30.374 -1839.488668 -1851.439577 -1862.107857 -1710.450227
112021  gdb_112022                 OCC1C=CC2CC1C2       3.35332    1.239450    1.093200   1.4265   83.02 -0.2289  0.0223  0.2512  1183.4631  0.184910 -387.079237 -387.071239 -387.070294 -387.111600  32.098 -2031.375900 -2045.021711 -2056.875983 -1889.058114
112022  gdb_112023                 OCC1C=CC2CC1O2       3.45275    1.281300    1.127970   0.5600   75.44 -0.2338  0.0057  0.2395  1126.4308  0.160761 -423.000725 -422.992903 -422.991959 -423.033063  30.705 -1845.775680 -1857.754200 -1868.423108 -1716.557145
112023  gdb_112024                 CCC1C=CC2CCC12       3.28750    1.180640    0.983020   0.1994   90.83 -0.2319  0.0251  0.2570  1312.4782  0.207613 -351.161823 -351.153225 -351.152280 -351.195062  33.849 -2219.532591 -2234.579629 -2247.619894 -2064.649565
112024  gdb_112025                 CCC1C=CC2COC12       3.17083    1.281660    1.043110   1.4418   83.80 -0.2412  0.0169  0.2581  1227.1645  0.183927 -387.086342 -387.078009 -387.077065 -387.119533  32.020 -2035.834351 -2049.269946 -2061.124847 -1894.036143
112025  gdb_112026                 CCC1C=CC2OCC12       3.33262    1.199920    0.997610   2.0404   82.95 -0.2389  0.0105  0.2494  1258.7755  0.183971 -387.083137 -387.074785 -387.073841 -387.116362  32.080 -2033.823185 -2047.246857 -2059.101758 -1892.046312
112026  gdb_112027                 COC1C=CC2CCC12       3.25555    1.295100    1.056330   0.9353   84.42 -0.2402  0.0177  0.2579  1211.3657  0.183689 -387.077662 -387.069248 -387.068303 -387.111005  32.173 -2030.387573 -2043.772340 -2055.626613 -1888.684746
112027  gdb_112028                 COC1C=CC2COC12       3.27534    1.353910    1.088540   2.4665   77.51 -0.2387  0.0089  0.2477  1154.3363  0.159818 -422.994897 -422.986754 -422.985810 -423.028083  30.382 -1842.118558 -1853.895647 -1864.564555 -1713.432150
112028  gdb_112029                 COC1C=CC2OCC12       3.33736    1.313000    1.073840   2.5551   76.58 -0.2407  0.0030  0.2437  1158.8662  0.160106 -422.998462 -422.990348 -422.989404 -423.031569  30.392 -1844.355628 -1856.150914 -1866.819822 -1715.619646
112029  gdb_112030                 OCC1C=CC2CCC12       3.32302    1.184300    0.985730   1.5039   83.16 -0.2367  0.0170  0.2537  1251.4573  0.184273 -387.082772 -387.074384 -387.073440 -387.115892  32.616 -2033.594144 -2046.995226 -2058.850126 -1891.751382
112030  gdb_112031                 OCC1C=CC2COC12       3.22171    1.301940    1.058040   0.5832   76.35 -0.2414  0.0185  0.2599  1159.5221  0.160583 -423.008016 -422.999924 -422.998980 -423.040934  30.717 -1850.350849 -1862.159940 -1872.828848 -1721.496268
112031  gdb_112032                 OCC1C=CC2OCC12       3.39240    1.215250    1.009460   2.0440   75.71 -0.2404  0.0115  0.2519  1191.2621  0.160550 -423.004456 -422.996332 -422.995388 -423.037499  30.773 -1848.116916 -1859.905928 -1870.574836 -1719.340775
112032  gdb_112033                 CCC1C=CC=CC=C1       2.47824    1.389870    1.171530   0.1983   92.86 -0.2099 -0.0332  0.1767  1187.8545  0.184381 -349.977911 -349.969371 -349.968427 -350.010929  33.339 -2104.468776 -2117.775104 -2129.630004 -1962.818032
112033  gdb_112034                 COC1C=CC=CC=C1       2.50005    1.512930    1.266930   0.9833   87.09 -0.2211 -0.0368  0.1843  1099.7094  0.160364 -385.892666 -385.884401 -385.883457 -385.925545  31.566 -1914.643538 -1926.344698 -1937.013606 -1786.020508
112034  gdb_112035                 OCC1C=CC=CC=C1       2.47207    1.440360    1.204070   1.6655   85.41 -0.2157 -0.0424  0.1733  1116.7025  0.161384 -385.900616 -385.892445 -385.891501 -385.933268  31.847 -1919.632235 -1931.392381 -1942.061289 -1790.866760
112035  gdb_112036                 CC1(C)CC=CC1CO       2.20990    1.341640    1.047290   1.5283   86.05 -0.2377  0.0207  0.2584  1274.9981  0.205086 -388.301858 -388.292094 -388.291150 -388.335906  37.855 -2170.729961 -2185.044696 -2198.085588 -2016.098566
112036  gdb_112037                 CC1(C)OC=NC1CO       2.45396    1.353060    1.105150   2.5118   74.72 -0.2471  0.0157  0.2628  1185.4256  0.170513 -440.306789 -440.297528 -440.296584 -440.341319  34.709 -1888.886804 -1900.850263 -1912.112167 -1754.050180
112037  gdb_112038                 CC1(O)CC=CC1CO       2.26126    1.373110    1.065360   2.1847   79.47 -0.2349  0.0265  0.2615  1221.7806  0.181407 -424.230416 -424.220903 -424.219959 -424.264248  36.654 -1989.566230 -2002.260737 -2014.115637 -1847.914231
112038  gdb_112039                 CCC1C=CCC1(C)C       2.18821    1.337300    1.046580   0.1170   93.62 -0.2326  0.0277  0.2603  1330.5047  0.228436 -352.380931 -352.370965 -352.370021 -352.415077  39.080 -2356.682213 -2372.647925 -2386.874809 -2188.997376
112039  gdb_112040                 CCC1C=CCC1(C)O       2.22911    1.356460    1.054970   1.2311   86.68 -0.2352  0.0248  0.2600  1283.7320  0.204759 -388.309443 -388.299673 -388.298729 -388.343486  37.992 -2175.489617 -2189.800587 -2202.841479 -2020.855084
112040  gdb_112041                 CCC1N=COC1(C)C       2.38706    1.341490    1.090920   1.7647   82.09 -0.2422  0.0267  0.2688  1250.1596  0.193372 -404.383210 -404.373499 -404.372555 -404.418014  36.467 -2073.174902 -2086.633715 -2099.081611 -1925.395277
112041  gdb_112042                 COC1C=CCC1(C)C       2.21546    1.451590    1.112720   1.0291   87.21 -0.2412  0.0209  0.2621  1241.4037  0.204499 -388.297881 -388.288057 -388.287113 -388.332123  37.454 -2168.234358 -2182.511443 -2195.552335 -2013.724699
112042  gdb_112043                 COC1C=CCC1(C)O       2.27038    1.457720    1.115560   1.2661   80.06 -0.2415  0.0171  0.2586  1198.8306  0.180897 -424.226367 -424.216797 -424.215852 -424.260434  36.306 -1987.025446 -1999.684185 -2011.538458 -1845.520912
112043  gdb_112044                 CCC1C=CCC11CC1       2.34399    1.401250    1.023870   0.1094   90.85 -0.2336  0.0270  0.2606  1283.8165  0.206448 -351.159145 -351.150154 -351.149209 -351.192874  35.242 -2217.852122 -2232.652549 -2245.692814 -2063.276575
112044  gdb_112045                 CCC1C=CCC11CO1       2.39546    1.410040    1.021770   1.8131   83.58 -0.2440  0.0204  0.2644  1246.0763  0.182321 -387.085854 -387.077047 -387.076103 -387.119641  33.703 -2035.528127 -2048.666283 -2060.521183 -1894.103914
112045  gdb_112046                 CCC1N=COC11CC1       2.55990    1.431790    1.038920   1.5456   79.63 -0.2344  0.0226  0.2570  1210.1079  0.171139 -403.154189 -403.145539 -403.144594 -403.188069  32.704 -1929.804783 -1942.152278 -1953.413554 -1794.816302
112046  gdb_112047                 COC1C=CCC11CC1       2.28983    1.567850    1.069510   0.9279   84.83 -0.2437  0.0172  0.2608  1203.1247  0.182447 -387.075301 -387.066456 -387.065512 -387.109408  33.599 -2028.906024 -2042.020335 -2053.875235 -1887.682614
112047  gdb_112048                 COC1C=CCC11CN1       2.30224    1.606870    1.056500   1.9363   80.91 -0.2369  0.0140  0.2508  1181.5324  0.171362 -403.117005 -403.108342 -403.107398 -403.150925  32.661 -1906.471488 -1918.810825 -1930.072729 -1771.508108
112048  gdb_112049                 COC1C=CCC11CO1       2.31756    1.599470    1.056660   1.7261   77.35 -0.2444  0.0108  0.2552  1168.7070  0.158405 -423.000074 -422.991446 -422.990502 -423.034284  32.026 -1845.367172 -1856.839919 -1867.508827 -1717.323333
112049  gdb_112050                 OCC1C=CCC11CC1       2.37900    1.413270    1.029910   1.6611   83.24 -0.2354  0.0154  0.2508  1223.3984  0.183203 -387.080867 -387.072137 -387.071193 -387.114440  33.898 -2032.398740 -2045.585214 -2057.440114 -1890.840239
112050  gdb_112051                 OCC1C=CCC11CN1       2.41019    1.418860    1.032120   1.1000   79.76 -0.2375  0.0116  0.2491  1199.5947  0.171942 -403.123319 -403.114736 -403.113792 -403.156812  33.003 -1910.433580 -1922.823118 -1934.085022 -1775.202253
112051  gdb_112052                 OCC1C=CCC11CO1       2.43409    1.419970    1.026750   2.3533   76.13 -0.2467  0.0089  0.2556  1186.1911  0.158987 -423.006961 -422.998417 -422.997473 -423.040561  32.380 -1849.688827 -1861.214284 -1871.883192 -1721.262207
112052  gdb_112053                 OCC1N=COC11CC1       2.64184    1.443580    1.052640   2.4154   72.18 -0.2408  0.0105  0.2513  1144.3460  0.148360 -439.077633 -439.069502 -439.068558 -439.110777  30.889 -1745.431971 -1756.327410 -1766.403322 -1623.096582
112053  gdb_112054                  CCC1N=CNC1=NC       2.67355    1.226820    0.883970   3.0818   84.04 -0.2251 -0.0044  0.2207  1358.8278  0.170892 -399.357716 -399.348027 -399.347083 -399.392737  34.555 -1896.644697 -1908.339583 -1919.601487 -1762.012014
112054  gdb_112055                  CCN1C=NCC1=NC       1.96262    1.618720    0.958780   1.3491   84.46 -0.2119  0.0008  0.2127  1278.8020  0.171096 -399.356438 -399.346803 -399.345858 -399.392265  33.928 -1895.842741 -1907.571512 -1918.832788 -1761.715830
112055  gdb_112056                  CN=C1NC=NC1CO       2.81564    1.218260    0.892390   4.8368   76.62 -0.2320 -0.0141  0.2179  1292.8593  0.147969 -435.280749 -435.271505 -435.270560 -435.315382  32.844 -1712.013979 -1722.210373 -1732.285658 -1590.252761
112056  gdb_112057                  CCC1C=CCC1C#C       1.99057    1.512690    0.942990   0.5472   89.72 -0.2419  0.0190  0.2609  1300.9202  0.182083 -349.938314 -349.929003 -349.928059 -349.972472  35.452 -2079.621302 -2092.443821 -2104.298721 -1938.685918
112057  gdb_112058                  CCC1C=CCC1C#N       1.99466    1.531350    0.950150   3.9443   84.35 -0.2574  0.0046  0.2620  1270.8498  0.171875 -366.047590 -366.038626 -366.037682 -366.081633  33.341 -1999.588804 -2011.739888 -2023.001792 -1864.958631
112058  gdb_112059                  CCC1N=CNC1C#N       2.21050    1.498820    1.004490   2.7139   76.96 -0.2471 -0.0026  0.2445  1202.1016  0.149089 -398.156530 -398.147806 -398.146862 -398.190368  31.810 -1770.741292 -1781.264618 -1791.340530 -1648.737227
112059  gdb_112060                  CCC1N=COC1C#C       2.15048    1.541960    0.983510   1.2974   78.17 -0.2536  0.0127  0.2663  1214.8223  0.146891 -401.928919 -401.919974 -401.919030 -401.963418  32.675 -1788.788451 -1799.173725 -1809.249637 -1667.559359
112060  gdb_112061                  CCC1N=COC1C#N       2.17227    1.553040    0.994590   2.7948   73.02 -0.2755 -0.0077  0.2678  1184.8793  0.136490 -418.033705 -418.025104 -418.024160 -418.067905  30.682 -1705.938437 -1715.650394 -1725.133310 -1590.899095
112061  gdb_112062                  CCN1C=NCC1C#N       2.02353    1.682130    0.986190   3.5900   78.25 -0.2338  0.0091  0.2428  1195.2837  0.148741 -398.150672 -398.141845 -398.140901 -398.185037  31.539 -1767.065344 -1777.524037 -1787.599949 -1645.391976
112062  gdb_112063                  CNC1C=CCC1C#N       2.13911    1.522630    1.024760   4.0755   81.33 -0.2269  0.0034  0.2302  1212.6080  0.160589 -382.083577 -382.074738 -382.073794 -382.117433  32.641 -1873.566799 -1884.907142 -1895.576050 -1745.196655
112063  gdb_112064                  COC1C=CCC1C#C       2.02908    1.649230    0.999500   1.5017   83.44 -0.2477  0.0075  0.2552  1216.1534  0.157981 -385.851520 -385.842392 -385.841448 -385.885703  33.821 -1888.824053 -1899.983673 -1910.652581 -1761.019295
112064  gdb_112065                  COC1C=CCC1C#N       2.01704    1.685230    1.008230   4.8955   78.17 -0.2624 -0.0073  0.2551  1185.9483  0.147787 -401.960755 -401.951963 -401.951018 -401.994883  31.712 -1808.765827 -1819.247110 -1829.322394 -1687.303930
112065  gdb_112066                  NCC1N=CNC1C#N       2.22341    1.505890    1.008030   4.0013   73.46 -0.2349 -0.0065  0.2284  1169.5681  0.138596 -414.198884 -414.190345 -414.189401 -414.232514  31.196 -1648.714637 -1658.464871 -1667.947787 -1532.957424
112066  gdb_112067                  OCC1C=CCC1C#C       2.04115    1.526830    0.953010   0.9126   82.33 -0.2412  0.0218  0.2630  1239.4210  0.158666 -385.859491 -385.850394 -385.849450 -385.893444  34.183 -1893.825927 -1905.005000 -1915.673908 -1765.876842
112067  gdb_112068                  OCC1C=CCC1C#N       2.04245    1.549090    0.960500   2.8366   77.07 -0.2566  0.0075  0.2641  1209.3342  0.148409 -401.968545 -401.959778 -401.958834 -402.002501  32.069 -1813.654122 -1824.151093 -1834.227005 -1692.084294
112068  gdb_112069                  OCC1N=CNC1C#C       2.23749    1.507580    1.009480   3.7706   74.64 -0.2348  0.0065  0.2413  1164.8482  0.136651 -417.973519 -417.964938 -417.963994 -418.007077  32.017 -1668.171181 -1677.895688 -1687.378604 -1552.728977
112069  gdb_112070                  OCC1N=CNC1C#N       2.25507    1.518440    1.016240   3.8868   69.65 -0.2530 -0.0120  0.2410  1137.8427  0.126129 -434.079039 -434.070756 -434.069812 -434.112477  30.127 -1585.781759 -1594.804083 -1603.694003 -1476.641629
112070  gdb_112071                  OCC1N=COC1C#C       2.20889    1.559330    0.999420   1.9881   70.76 -0.2539  0.0023  0.2562  1148.0501  0.124013 -437.851982 -437.843524 -437.842580 -437.885838  30.923 -1604.176558 -1613.089696 -1621.979616 -1495.658916
112071  gdb_112072                  OCC1N=COC1C#N       2.22579    1.567630    1.008140   3.2134   65.73 -0.2728 -0.0178  0.2550  1120.8287  0.113536 -453.955504 -453.947374 -453.946430 -453.989091  28.992 -1520.533373 -1528.763154 -1537.060078 -1418.224306
112072  gdb_112073                  CCC1C=CCC1C=O       1.92953    1.495050    0.927430   2.7150   84.34 -0.2361 -0.0191  0.2170  1313.6238  0.181801 -387.115135 -387.105759 -387.104814 -387.150090  34.349 -2053.902218 -2066.683321 -2078.537594 -1913.210935
112073  gdb_112074                  CCC1C=CCN1C=O       2.51064    1.247620    0.886070   4.1072   82.30 -0.2350  0.0048  0.2398  1335.6703  0.171302 -403.189263 -403.180214 -403.179270 -403.223583  33.112 -1951.814034 -1963.911152 -1975.173056 -1817.101657
112074  gdb_112075                  CCC1N=COC1C=O       2.40197    1.411340    1.026420   2.5474   72.86 -0.2507 -0.0355  0.2153  1193.3360  0.146998 -439.105828 -439.096998 -439.096054 -439.140412  31.353 -1763.124587 -1773.581397 -1783.657309 -1641.692811
112075  gdb_112076                  COC1C=CCC1C=O       1.98508    1.576300    0.960560   3.4739   78.33 -0.2414 -0.0141  0.2272  1241.4339  0.158196 -423.031279 -423.022165 -423.021221 -423.066324  32.543 -1864.948590 -1876.116368 -1886.785276 -1737.428721
112076  gdb_112077                  OCC1C=CCC1C=O       1.94799    1.537890    0.942860   1.5756   77.20 -0.2387 -0.0233  0.2154  1244.0746  0.158402 -423.036651 -423.027531 -423.026587 -423.071364  33.023 -1868.319569 -1879.483581 -1890.152489 -1740.591367
112077  gdb_112078                  OCC1C=CCN1C=O       2.28357    1.459510    1.077800   2.9302   74.30 -0.2438  0.0031  0.2468  1152.1729  0.147978 -439.110880 -439.102191 -439.101247 -439.144778  31.604 -1766.294763 -1776.840052 -1786.915964 -1644.432515
112078  gdb_112079                  OCC1N=CNC1C=O       2.55799    1.353870    1.011210   2.3101   69.71 -0.2382 -0.0431  0.1951  1162.9203  0.136852 -455.154636 -455.146267 -455.145323 -455.188251  30.500 -1645.147875 -1655.004787 -1664.487703 -1529.485417
112079  gdb_112080                  OCC1N=COC1C=O       2.46918    1.419440    1.040200   2.1732   65.62 -0.2575 -0.0425  0.2150  1128.6018  0.124016 -475.028656 -475.020292 -475.019347 -475.062645  29.640 -1578.365230 -1587.336726 -1596.226019 -1469.675024
112080  gdb_112081                 CCC1C=CCC2CC12       3.01728    1.217220    0.965640   0.2636   91.20 -0.2335  0.0285  0.2621  1322.2843  0.207596 -351.165233 -351.156470 -351.155526 -351.198689  34.497 -2221.672397 -2236.615896 -2249.656788 -2066.925540
112081  gdb_112082                 CCC1C=CCC2OC12       3.07938    1.261100    0.990290   1.6216   84.21 -0.2414  0.0244  0.2658  1264.8201  0.183539 -387.093439 -387.084914 -387.083970 -387.126836  32.841 -2040.287783 -2053.602896 -2065.457796 -1898.618841
112082  gdb_112083                 CCC1N=COC2CC12       3.17238    1.295970    1.021400   1.9143   79.50 -0.2430  0.0254  0.2684  1213.9605  0.172283 -403.150457 -403.142154 -403.141210 -403.183567  31.889 -1927.462919 -1940.028160 -1951.290064 -1791.991256
112083  gdb_112084                 COC1C=CCC2CC12       3.11157    1.285730    1.014340   1.1128   84.82 -0.2413  0.0223  0.2636  1240.0511  0.183654 -387.080081 -387.071557 -387.070612 -387.113394  32.841 -2031.905517 -2045.221258 -2057.075531 -1890.183865
112084  gdb_112085                 COC1C=CCC2NC12       3.18971    1.292310    1.017110   1.9651   81.51 -0.2359  0.0254  0.2613  1220.1632  0.172236 -403.120807 -403.112421 -403.111477 -403.154029  31.999 -1908.857278 -1921.370435 -1932.632339 -1773.455896
112085  gdb_112086                 COC1C=CCC2OC12       3.25286    1.298560    1.023540   2.7348   77.72 -0.2485  0.0170  0.2655  1199.1036  0.159366 -423.004969 -422.996648 -422.995704 -423.038236  31.260 -1848.438829 -1860.104221 -1870.773129 -1719.803249
112086  gdb_112087                 COC1C=CCN2CC12       3.23339    1.296640    1.031890   1.6715   81.40 -0.2234  0.0143  0.2377  1206.3912  0.171683 -403.112221 -403.103786 -403.102842 -403.145542  32.042 -1903.469485 -1915.951894 -1927.213798 -1768.130227
112087  gdb_112088                 OCC1C=CCC2CC12       3.04489    1.244740    0.980940   1.2997   83.73 -0.2323  0.0307  0.2631  1250.3379  0.184312 -387.087628 -387.079160 -387.078216 -387.120640  33.148 -2036.641328 -2049.992209 -2061.847109 -1894.730795
112088  gdb_112089                 OCC1C=CCC2CN12       2.88416    1.441190    1.179190   1.3795   79.51 -0.2262  0.0177  0.2439  1111.0080  0.172478 -403.122402 -403.114151 -403.113206 -403.155258  32.215 -1909.858154 -1922.456025 -1933.717302 -1774.227104
112089  gdb_112090                 OCC1C=CCC2NC12       3.02954    1.273830    0.993660   1.9200   80.23 -0.2284  0.0246  0.2531  1220.3428  0.173154 -403.130554 -403.122216 -403.121272 -403.163617  32.295 -1914.973608 -1927.516885 -1938.778789 -1779.472452
112090  gdb_112091                 OCC1C=CCC2OC12       3.12177    1.282630    1.003110   0.4980   76.71 -0.2403  0.0263  0.2666  1196.8808  0.160108 -423.015666 -423.007373 -423.006429 -423.048734  31.571 -1855.151292 -1866.834255 -1877.503163 -1726.390838
112091  gdb_112092                 OCC1C=CCN2CC12       3.17040    1.252780    0.996130   1.8949   80.33 -0.2222  0.0227  0.2449  1217.1361  0.172420 -403.120518 -403.112160 -403.111215 -403.153502  32.295 -1908.675928 -1921.206655 -1932.467931 -1773.125198
112092  gdb_112093                 OCC1N=COC2CC12       3.19285    1.332370    1.042200   2.9711   71.98 -0.2430  0.0131  0.2561  1139.5258  0.149530 -439.075199 -439.067426 -439.066482 -439.107728  30.030 -1743.904614 -1755.024701 -1765.100613 -1621.183307
112093  gdb_112094                  CCC1C=CCCC1=O       2.30362    1.369350    0.972740   2.6668   84.88 -0.2329 -0.0110  0.2219  1291.0391  0.183115 -387.131892 -387.122812 -387.121868 -387.166319  33.966 -2064.417386 -2077.384232 -2089.239132 -1923.394779
112094  gdb_112095                  CCC1C=CCNC1=O       2.41316    1.395810    0.943460   3.4370   82.17 -0.2382  0.0128  0.2510  1277.9592  0.172477 -403.201464 -403.192517 -403.191573 -403.235897  33.193 -1959.470271 -1971.631395 -1982.893299 -1824.828802
112095  gdb_112096                  CCC1C=CCOC1=N       2.52150    1.415540    1.054740   2.8708   82.88 -0.2495  0.0127  0.2622  1209.9296  0.171609 -403.169830 -403.160807 -403.159862 -403.204427  33.176 -1939.619651 -1951.733085 -1962.994362 -1805.081094
112096  gdb_112097                  CCC1C=CCOC1=O       2.59099    1.419260    1.041040   4.0556   77.98 -0.2546  0.0048  0.2594  1194.9449  0.159473 -423.071927 -423.063075 -423.062130 -423.106428  32.259 -1890.455576 -1901.787761 -1912.456042 -1762.594342
112097  gdb_112098                  CCC1N=COCC1=O       2.45593    1.428420    0.971160   1.3057   73.59 -0.2382 -0.0355  0.2027  1217.3485  0.147423 -439.113101 -439.104243 -439.103299 -439.148182  31.544 -1767.688460 -1778.127700 -1788.203612 -1646.568556
112098  gdb_112099                  CCN1C=CCCC1=O       2.71085    1.392220    1.006280   2.7871   82.68 -0.2096 -0.0014  0.2082  1228.9529  0.172305 -403.205961 -403.197142 -403.196198 -403.240029  32.985 -1962.292179 -1974.533625 -1985.795529 -1827.421670
112099  gdb_112100                  CCN1C=CCNC1=O       2.75749    1.423590    1.022730   2.9190   79.46 -0.2019  0.0148  0.2167  1196.8186  0.160998 -419.265265 -419.256235 -419.255291 -419.300433  32.581 -1850.901801 -1862.121662 -1872.790570 -1723.098926
112100  gdb_112101                  CCN1C=CCOC1=O       2.82634    1.462520    1.047190   4.0920   75.29 -0.2188 -0.0003  0.2185  1157.4961  0.148509 -439.136639 -439.128071 -439.127126 -439.170406  31.311 -1782.458767 -1793.079985 -1803.155269 -1660.514316
112101  gdb_112102                  CNC1C=CCOC1=N       2.30491    1.577790    1.185450   3.1891   79.03 -0.2277 -0.0081  0.2197  1122.8755  0.160669 -419.203843 -419.195106 -419.194162 -419.237593  32.393 -1812.358944 -1823.762665 -1834.431573 -1683.666260
112102  gdb_112103                  CNC1C=CCOC1=O       2.39309    1.559360    1.160240   4.4734   74.23 -0.2310 -0.0133  0.2177  1113.5183  0.148269 -439.104744 -439.096052 -439.095108 -439.138930  31.563 -1762.444368 -1772.987774 -1783.063686 -1640.762843
112103  gdb_112104                  COC1C=CCCC1=O       2.55804    1.433910    1.072400   1.8556   78.38 -0.2288 -0.0219  0.2069  1177.4725  0.159149 -423.044268 -423.035406 -423.034462 -423.078393  32.407 -1873.099305 -1884.425215 -1895.094123 -1745.002128
112104  gdb_112105                  COC1C=CCNC1=O       2.80274    1.429030    1.000730   3.2756   76.03 -0.2281  0.0049  0.2330  1183.8742  0.148410 -439.112684 -439.103986 -439.103041 -439.146928  31.632 -1767.426789 -1777.966430 -1788.041715 -1645.781659
112105  gdb_112106                  COC1C=CCOC1=N       2.53638    1.516860    1.098650   2.3487   76.66 -0.2498 -0.0032  0.2467  1138.9509  0.147648 -439.081264 -439.072425 -439.071481 -439.116349  31.562 -1747.710456 -1758.161619 -1768.237531 -1626.593062
112106  gdb_112107                  COC1C=CCOC1=O       2.95700    1.409830    1.005390   3.8390   71.15 -0.2451 -0.0075  0.2376  1162.7057  0.135245 -458.983019 -458.974497 -458.973553 -459.016915  30.744 -1698.331773 -1708.093303 -1717.576219 -1583.205835
112107  gdb_112108                  OCC1C=CCCC1=O       2.37439    1.370490    0.949070   1.6748   77.54 -0.2387 -0.0191  0.2196  1246.5060  0.159777 -423.053783 -423.045044 -423.044100 -423.087759  32.614 -1879.070053 -1890.473146 -1901.142054 -1750.879377
112108  gdb_112109                  OCC1C=CCNC1=O       2.46159    1.401760    0.940140   2.9400   74.74 -0.2413  0.0114  0.2528  1222.9020  0.149180 -439.123864 -439.115222 -439.114277 -439.157831  31.870 -1774.442340 -1785.017121 -1795.092406 -1652.623390
112109  gdb_112110                  OCC1C=CCOC1=N       2.96153    1.362130    0.968430   4.3832   75.72 -0.2458  0.0010  0.2468  1188.9824  0.148837 -439.098867 -439.090478 -439.089534 -439.134044  30.929 -1758.756497 -1769.490039 -1779.565951 -1637.696834
112110  gdb_112111                  OCC1C=CCOC1=O       2.99633    1.371390    0.977310   4.7791   70.74 -0.2582 -0.0074  0.2508  1166.7627  0.136713 -458.999184 -458.991003 -458.990059 -459.033112  30.155 -1708.475456 -1718.450967 -1727.933883 -1593.369598
112111  gdb_112112                  OCC1N=CNCC1=O       2.56169    1.441430    0.953250   5.5002   70.61 -0.2361 -0.0313  0.2049  1182.2720  0.137024 -455.163484 -455.154954 -455.154010 -455.197881  30.957 -1650.700075 -1660.455957 -1669.938873 -1535.528328
112112  gdb_112113                  OCC1N=COCC1=O       2.55849    1.444030    0.960690   3.0824   66.41 -0.2495 -0.0444  0.2051  1161.1951  0.124411 -475.036745 -475.028338 -475.027394 -475.071512  29.773 -1583.441150 -1592.385664 -1601.275584 -1475.239146
112113  gdb_112114                   CC1CCC=CC1CO       2.59264    1.222320    0.977840   1.3740   86.91 -0.2323  0.0321  0.2643  1312.0675  0.206921 -388.305959 -388.296618 -388.295674 -388.339621  36.253 -2173.303375 -2187.883547 -2200.924439 -2018.429762
112114  gdb_112115                   CC1COC=NC1CO       2.71074    1.301840    1.030520   2.9739   75.34 -0.2474  0.0137  0.2611  1205.0496  0.172445 -440.297757 -440.289010 -440.288066 -440.331121  33.057 -1883.219142 -1895.505141 -1906.767045 -1747.650843
112115  gdb_112116                   CC1OCC=CC1CO       2.08499    1.532190    1.026870   1.7439   80.20 -0.2461  0.0112  0.2572  1226.9804  0.182933 -424.227797 -424.218702 -424.217758 -424.261455  34.722 -1987.922784 -2000.879590 -2012.734490 -1846.161598
112116  gdb_112117                   CCC1C=CCCC1C       2.57551    1.194170    0.966460   0.2268   94.21 -0.2336  0.0299  0.2635  1381.5442  0.230227 -352.383809 -352.374183 -352.373238 -352.417802  37.606 -2358.488184 -2374.667248 -2388.893505 -2190.707338
112117  gdb_112118                   CCC1C=CCCC1O       2.70453    1.203010    0.983150   1.3984   87.22 -0.2432  0.0195  0.2627  1328.6806  0.206739 -388.312619 -388.303204 -388.302259 -388.346634  36.337 -2177.482585 -2192.016321 -2205.056586 -2022.830482
112118  gdb_112119                   CCC1C=CCOC1C       2.08323    1.496100    1.013320   0.9860   87.79 -0.2408  0.0230  0.2638  1291.0477  0.206115 -388.306010 -388.296605 -388.295661 -388.339976  36.093 -2173.335378 -2187.875389 -2200.916281 -2018.652527
112119  gdb_112120                   CCC1N=COCC1C       2.70050    1.263210    1.015330   1.9765   82.76 -0.2442  0.0243  0.2684  1277.3094  0.195191 -404.373087 -404.363824 -404.362879 -404.406960  34.910 -2066.822628 -2080.562565 -2093.009834 -1918.458793
112120  gdb_112121                   CCC1N=COCC1O       2.80703    1.276620    1.027800   1.3221   75.85 -0.2476  0.0143  0.2619  1228.4373  0.171413 -440.299448 -440.290293 -440.289349 -440.333625  33.782 -1884.280260 -1896.310235 -1907.572139 -1749.222126
112121  gdb_112122                   COC1C=CCCC1C       2.07124    1.545990    1.032910   0.9034   88.11 -0.2416  0.0170  0.2587  1271.8208  0.206222 -388.302711 -388.293217 -388.292273 -388.336924  35.995 -2171.265226 -2185.749389 -2198.790281 -2016.737370
112122  gdb_112123                   COC1C=CCCC1O       2.18222    1.531330    1.040000   2.2258   80.80 -0.2471  0.0085  0.2556  1221.2183  0.183293 -424.231207 -424.222174 -424.221230 -424.264978  34.396 -1990.062590 -2003.058301 -2014.913201 -1848.372313
112123  gdb_112124                   COC1C=CCOC1C       2.21476    1.562640    1.045560   2.0462   81.58 -0.2388  0.0100  0.2488  1221.2736  0.181868 -424.220147 -424.210865 -424.209921 -424.254276  34.524 -1983.122340 -1995.961802 -2007.816702 -1841.656711
112124  gdb_112125                   OCC1C=CCCC1O       2.72190    1.232960    0.996570   0.5526   79.91 -0.2422  0.0219  0.2641  1258.1043  0.183465 -424.235026 -424.225913 -424.224969 -424.268654  34.958 -1992.459047 -2005.404557 -2017.259457 -1850.679036
112125  gdb_112126                   OCC1N=COCC1O       2.81536    1.315890    1.042750   2.7500   68.46 -0.2482  0.0037  0.2520  1156.7191  0.148609 -476.223563 -476.214901 -476.213957 -476.257212  31.992 -1700.328507 -1710.890111 -1720.966023 -1578.053986
112126  gdb_112127                  CCC1C=CCCC=C1       2.64821    1.193350    0.956620   0.1656   93.81 -0.2324  0.0238  0.2562  1360.0827  0.207442 -351.167111 -351.157895 -351.156951 -351.201586  35.299 -2222.850859 -2237.510096 -2250.550988 -2068.743433
112127  gdb_112128                  CCC1C=CCOC=N1       2.96350    1.213140    0.955660   1.8339   83.28 -0.2402  0.0061  0.2463  1288.4817  0.171623 -403.149929 -403.140965 -403.140021 -403.184641  32.941 -1927.131595 -1939.282052 -1950.543956 -1792.665201
112128  gdb_112129                  COC1C=CCCC=C1       2.56931    1.377600    1.136100   0.8444   86.16 -0.2356 -0.0012  0.2343  1195.2429  0.183402 -387.080623 -387.071787 -387.070843 -387.114149  33.676 -2032.245627 -2045.365586 -2057.220486 -1890.657634
112129  gdb_112130                  OCC1C=CCCC=C1       2.65171    1.215140    0.969700   1.6942   86.17 -0.2338  0.0155  0.2493  1290.9286  0.184249 -387.090187 -387.081299 -387.080355 -387.124367  33.896 -2038.247123 -2051.334451 -2063.189351 -1897.069521
112130  gdb_112131                  OCC1C=CCOC=N1       3.13721    1.207060    0.929510   3.0747   76.33 -0.2481  0.0010  0.2491  1243.1300  0.148714 -439.075744 -439.067318 -439.066374 -439.109585  31.088 -1744.246607 -1754.956930 -1765.032842 -1622.348591
112131  gdb_112132              CCC1CC(=O)C(=N)N1       2.94056    1.153170    0.919070   4.5208   78.89 -0.2321 -0.0561  0.1761  1307.9635  0.159823 -419.251909 -419.242874 -419.241930 -419.286655  33.360 -1842.520791 -1853.737515 -1864.406423 -1714.453107
112132  gdb_112133              CCC1CC(=O)C(=N)O1       3.26876    1.113530    0.862280   4.8488   75.26 -0.2559 -0.0665  0.1894  1331.3517  0.147082 -439.124951 -439.116172 -439.115228 -439.159118  32.138 -1775.124442 -1785.613255 -1795.689167 -1653.430994
112133  gdb_112134              CCC1CC(=O)C(=O)C1       3.24168    1.017490    0.804390   4.7653   76.50 -0.2303 -0.0861  0.1442  1416.0613  0.157988 -423.073320 -423.064300 -423.063356 -423.107561  33.234 -1891.329696 -1902.556460 -1913.225368 -1763.305310
112134  gdb_112135              CCC1CC(=O)C(=O)N1       3.20997    1.082500    0.844280   6.1163   74.21 -0.2334 -0.0611  0.1723  1352.0069  0.147658 -439.148012 -439.139165 -439.138221 -439.182377  32.360 -1789.595427 -1800.041569 -1810.117481 -1668.026226
112135  gdb_112136              CCC1CC(=O)C(=O)O1       3.26997    1.118300    0.867000   5.3658   69.88 -0.2539 -0.0814  0.1725  1309.8687  0.134920 -459.023326 -459.014668 -459.013724 -459.057481  31.242 -1723.624778 -1733.300967 -1742.783883 -1608.661365
112136  gdb_112137              CCC1OC(=N)C(=N)O1       3.25259    1.200560    0.928420   1.8089   72.72 -0.2808 -0.0482  0.2326  1258.4509  0.136147 -455.175679 -455.167194 -455.166250 -455.209559  31.009 -1658.352547 -1668.136668 -1677.619584 -1542.856378
112137  gdb_112138              CCC1OC(=N)C(=O)O1       3.29191    1.200150    0.933000   3.4829   68.01 -0.2830 -0.0602  0.2228  1236.3776  0.124228 -475.078833 -475.070526 -475.069582 -475.112462  29.947 -1609.851749 -1618.859013 -1627.748933 -1500.935640
112138  gdb_112139              CCC1OC(=O)C(=O)O1       3.23472    1.207410    0.933570   5.0432   63.23 -0.2840 -0.0738  0.2103  1217.6723  0.111859 -494.974478 -494.966294 -494.965350 -495.007998  29.144 -1556.638986 -1564.834881 -1573.131805 -1454.392042
112139  gdb_112140              CCN1CC(=O)C(=O)C1       3.28854    1.078670    0.844150   4.5482   74.01 -0.2339 -0.0927  0.1412  1348.0397  0.146093 -439.103932 -439.095049 -439.094105 -439.137973  32.281 -1761.934830 -1772.358382 -1782.434294 -1640.162316
112140  gdb_112141              COC1CC(=O)C(=N)O1       2.89208    1.296600    1.022790   4.9602   67.89 -0.2579 -0.0685  0.1894  1167.5797  0.123439 -475.046270 -475.037819 -475.036875 -475.080195  30.310 -1589.418174 -1598.335076 -1607.224997 -1480.687807
112141  gdb_112142              COC1CC(=O)C(=O)C1       3.37198    1.057800    0.832740   4.4643   70.06 -0.2373 -0.0911  0.1462  1334.7091  0.133961 -458.987746 -458.978942 -458.977998 -459.021902  31.659 -1701.298008 -1710.882581 -1720.365497 -1586.335222
112142  gdb_112143              COC1CC(=O)C(=O)O1       2.93500    1.288740    1.014170   5.1346   62.67 -0.2568 -0.0841  0.1727  1155.3924  0.111252 -494.944182 -494.935831 -494.934887 -494.978174  29.444 -1537.627973 -1545.719074 -1554.015998 -1435.677214
112143  gdb_112144              OCC1CC(=O)C(=N)N1       3.03802    1.167570    0.921780   4.8387   71.76 -0.2317 -0.0573  0.1744  1243.7586  0.136546 -455.173921 -455.165187 -455.164243 -455.208393  31.887 -1657.249386 -1666.877257 -1676.360173 -1542.124703
112144  gdb_112145              OCC1CC(=O)C(=N)O1       3.28326    1.132490    0.873420   3.0598   67.86 -0.2629 -0.0740  0.1888  1259.8440  0.123923 -475.045920 -475.037521 -475.036577 -475.079886  30.579 -1589.198545 -1598.148079 -1607.037999 -1480.493906
112145  gdb_112146              C1C(CC(=O)C1=O)CO       2.67283    1.208030    0.984250   4.3938   68.94 -0.2293 -0.0864  0.1429  1210.4157  0.134669 -458.993814 -458.985112 -458.984168 -459.027805  31.803 -1705.105733 -1714.754311 -1724.237227 -1590.039408
112146  gdb_112147              OCC1CC(=O)C(=O)N1       3.22897    1.112640    0.862900   6.5826   67.00 -0.2332 -0.0608  0.1724  1272.3669  0.124268 -475.070223 -475.061637 -475.060692 -475.104350  30.980 -1604.448897 -1613.281086 -1622.170378 -1495.845287
112147  gdb_112148              OCC1CC(=O)C(=O)O1       3.28120    1.137780    0.878850   3.8348   62.49 -0.2619 -0.0894  0.1725  1238.2913  0.111773 -494.944228 -494.935966 -494.935022 -494.978141  29.663 -1537.656839 -1545.803788 -1554.100712 -1435.656506
112148  gdb_112149              OCC1OC(=N)C(=N)O1       2.62334    1.457460    1.203210   4.4817   65.65 -0.2777 -0.0436  0.2341  1054.2595  0.112814 -491.095515 -491.087430 -491.086486 -491.128994  29.412 -1471.715683 -1479.973074 -1488.269998 -1369.082821
112149  gdb_112150              OCC1OC(=N)C(=O)O1       2.62862    1.494940    1.251200   3.3831   60.12 -0.2863 -0.0620  0.2243  1014.2634  0.101148 -510.998405 -510.990583 -510.989639 -511.031486  28.231 -1423.049222 -1430.583096 -1438.287024 -1326.904176
112150  gdb_112151            C(C1OC(=O)C(=O)O1)O       2.58882    1.514390    1.257780   5.0993   55.62 -0.2864 -0.0749  0.2114   995.5105  0.088698 -530.893692 -530.885955 -530.885011 -530.926754  27.490 -1369.611811 -1376.310470 -1383.421402 -1280.192406
112151  gdb_112152                CC1=CC(CO)CC1=O       3.06599    1.063230    0.834000   3.3455   79.72 -0.2345 -0.0367  0.1977  1379.3244  0.158265 -423.068477 -423.059028 -423.058084 -423.103411  33.998 -1888.290670 -1899.248232 -1909.917140 -1760.701148
112152  gdb_112153                CC1=CC(CO)NC1=O       3.27053    1.095290    0.872800   4.4819   75.92 -0.2388 -0.0187  0.2201  1324.0008  0.147301 -439.137574 -439.128298 -439.127353 -439.171967  33.513 -1783.045488 -1793.222429 -1803.297714 -1661.493857
112153  gdb_112154                CC1=CC(CO)OC1=N       3.26409    1.125420    0.891430   2.0365   77.50 -0.2458 -0.0290  0.2168  1305.1378  0.147573 -439.115752 -439.106874 -439.105929 -439.149573  32.723 -1769.351987 -1779.778676 -1789.853961 -1647.441421
112154  gdb_112155                CC1=CC(CO)OC1=O       3.30024    1.125610    0.893980   3.7749   71.99 -0.2697 -0.0429  0.2268  1285.7440  0.135398 -459.017689 -459.008932 -459.007987 -459.051520  31.733 -1720.087510 -1729.701576 -1739.183864 -1604.920783
112155  gdb_112156              CCC1CC(=O)C(C)=C1       3.02456    1.046990    0.825270   3.2971   87.04 -0.2333 -0.0374  0.1959  1451.0664  0.181734 -387.146510 -387.136824 -387.135880 -387.181725  35.278 -2073.590313 -2086.176888 -2098.031788 -1933.062182
112156  gdb_112157              CCC1CC(=O)C(N)=N1       3.21121    1.098680    0.860990   0.7083   79.75 -0.2367 -0.0529  0.1839  1356.9071  0.159502 -419.260016 -419.250846 -419.249902 -419.294207  34.217 -1847.608007 -1858.740016 -1869.408924 -1719.192055
112157  gdb_112158              CCC1NC(=O)C(C)=C1       3.24406    1.068410    0.851530   3.8924   83.46 -0.2393 -0.0176  0.2217  1405.7847  0.170691 -403.216011 -403.206467 -403.205523 -403.250635  34.877 -1968.598644 -1980.385146 -1991.647050 -1834.077030
112158  gdb_112159              CCC1OC(=N)C(C)=C1       3.24061    1.107710    0.879670   3.0292   85.06 -0.2396 -0.0205  0.2191  1377.4596  0.170620 -403.194120 -403.184815 -403.183871 -403.228372  34.317 -1954.861845 -1966.798321 -1978.060225 -1820.106797
112159  gdb_112160              CCC1OC(=O)C(C)=C1       3.27400    1.108660    0.882600   4.3875   79.45 -0.2643 -0.0340  0.2303  1357.3333  0.158448 -423.096078 -423.086888 -423.085944 -423.130347  33.340 -1905.610546 -1916.730633 -1927.399541 -1777.603730
112160  gdb_112161              COC1CC(=O)C(C)=C1       3.24983    1.065090    0.839250   3.5506   80.53 -0.2384 -0.0440  0.1945  1387.8299  0.157668 -423.059554 -423.050095 -423.049151 -423.094522  33.703 -1882.691407 -1893.642694 -1904.311602 -1755.123220
112161  gdb_112162              COC1OC(=N)C(C)=C1       3.34397    1.155350    0.911750   2.4048   77.96 -0.2541 -0.0299  0.2242  1300.9913  0.146876 -439.112134 -439.103085 -439.102141 -439.146243  32.591 -1767.081659 -1777.401045 -1787.476957 -1645.351816
112162  gdb_112163              COC1OC(=O)C(C)=C1       3.38658    1.155040    0.912780   3.6043   72.30 -0.2691 -0.0437  0.2254  1282.1774  0.134667 -459.012891 -459.003950 -459.003006 -459.047015  31.653 -1717.076722 -1726.575326 -1736.058242 -1602.093855
112163  gdb_112164                NC1=NC(CO)CC1=O       3.20148    1.134880    0.881190   1.8441   72.26 -0.2450 -0.0622  0.1828  1272.7935  0.136568 -455.184292 -455.175582 -455.174638 -455.218013  32.484 -1663.757282 -1673.400213 -1682.883129 -1548.161339
112164  gdb_112165               CC1(C)C(CO)CC1=O       2.32814    1.196390    1.033080   2.8851   79.02 -0.2331 -0.0149  0.2182  1281.9192  0.179585 -424.235874 -424.225609 -424.224665 -424.271104  37.622 -1992.991174 -2005.213795 -2017.068695 -1852.216433
112165  gdb_112166               CC1(C)C(CO)NC1=O       2.42068    1.206080    1.011210   4.0228   76.06 -0.2399  0.0410  0.2809  1269.9268  0.168955 -440.309941 -440.299753 -440.298809 -440.345035  36.919 -1890.864712 -1902.246470 -1913.508374 -1756.382003
112166  gdb_112167               CC1(C)C(CO)OC1=N       2.38550    1.248660    1.037570   1.2663   76.38 -0.2625  0.0260  0.2885  1253.1389  0.169319 -440.289449 -440.279611 -440.278667 -440.324087  36.181 -1878.005798 -1889.607184 -1900.869088 -1743.236945
112167  gdb_112168               CC1(C)C(CO)OC1=O       2.39132    1.249490    1.038540   3.0257   71.37 -0.2708  0.0079  0.2787  1234.7321  0.157325 -460.193827 -460.184125 -460.183181 -460.228388  35.157 -1830.273071 -1841.071245 -1851.740153 -1702.193464
112168  gdb_112169               CC1(N)C(CO)OC1=N       2.41491    1.251850    1.026720   0.4570   73.10 -0.2487  0.0198  0.2685  1234.7788  0.158494 -456.334105 -456.324398 -456.323454 -456.368645  35.743 -1757.423668 -1768.218078 -1778.886986 -1628.970693
112169  gdb_112170               CC1(N)C(CO)OC1=O       2.45341    1.249360    1.034900   3.5530   68.00 -0.2611  0.0036  0.2646  1212.9112  0.146264 -476.235820 -476.226178 -476.225234 -476.270388  34.813 -1708.019885 -1717.966530 -1728.042442 -1586.322044
112170  gdb_112171               CC1(O)C(CO)CC1=O       2.54782    1.163390    0.973280   1.2326   72.07 -0.2463 -0.0297  0.2166  1265.8113  0.155800 -460.161985 -460.151826 -460.150882 -460.197458  36.556 -1810.291929 -1820.803332 -1831.472240 -1682.784610
112171  gdb_112172               CC1(O)C(CO)NC1=N       2.55700    1.186160    0.991880   1.8475   73.92 -0.2360  0.0319  0.2679  1258.0753  0.157459 -456.329722 -456.319734 -456.318790 -456.364390  36.695 -1754.673296 -1765.291376 -1775.960284 -1626.300643
112172  gdb_112173               CC1(O)C(CO)NC1=O       2.49821    1.213740    1.007160   3.3862   69.07 -0.2411  0.0263  0.2675  1228.9415  0.145287 -476.234485 -476.224559 -476.223615 -476.269223  35.738 -1707.182160 -1716.950593 -1727.026505 -1585.590996
112173  gdb_112174               CC1(O)C(CO)OC1=N       2.45183    1.256340    1.034250   1.0965   69.46 -0.2701  0.0130  0.2830  1212.1394  0.145443 -476.213912 -476.204263 -476.203319 -476.248438  35.129 -1694.272417 -1704.214670 -1714.290582 -1572.548222
112174  gdb_112175               CC1(O)C(CO)OC1=O       2.43673    1.261090    1.034930   2.7318   64.53 -0.2651 -0.0044  0.2606  1194.2045  0.133454 -496.116562 -496.107081 -496.106137 -496.150949  34.085 -1645.455355 -1654.614476 -1664.097392 -1530.381499
112175  gdb_112176               CCC1CC(=O)C1(C)C       2.43877    1.147990    0.966470   2.8251   86.20 -0.2320 -0.0132  0.2187  1372.5766  0.203014 -388.315877 -388.305365 -388.304421 -388.351202  38.933 -2179.527010 -2193.372368 -2206.413260 -2025.696943
112176  gdb_112177               CCC1CC(=O)C1(C)O       2.51008    1.162150    0.973410   2.2842   79.30 -0.2444 -0.0258  0.2186  1324.2151  0.179180 -424.241813 -424.231405 -424.230461 -424.277303  37.872 -1996.717950 -2008.850837 -2020.705737 -1856.106361
112177  gdb_112178               CCC1NC(=O)C1(C)C       2.40335    1.191180    0.997740   3.6807   83.27 -0.2382  0.0397  0.2779  1335.1322  0.192413 -404.389569 -404.379173 -404.378229 -404.424745  38.200 -2077.165232 -2090.194201 -2102.642097 -1929.619040
112178  gdb_112179               CCC1NC(=O)C1(C)O       2.47312    1.200630    0.997170   2.7692   76.21 -0.2394  0.0255  0.2650  1292.4924  0.168783 -440.314535 -440.304411 -440.303467 -440.349381  37.000 -1893.747488 -1905.169407 -1916.431311 -1759.109157
112179  gdb_112180               CCC1OC(=N)C1(C)C       2.37139    1.232280    1.026570   2.6810   83.87 -0.2570  0.0350  0.2919  1317.7677  0.192401 -404.369030 -404.358795 -404.357851 -404.404059  37.721 -2064.276824 -2077.406823 -2089.854719 -1916.638389
112180  gdb_112181               CCC1OC(=N)C1(C)O       2.44016    1.240630    1.024790   1.7700   76.89 -0.2643  0.0216  0.2860  1275.7582  0.168628 -440.294137 -440.284108 -440.283164 -440.328984  36.641 -1880.947560 -1892.429092 -1903.690996 -1746.309856
112181  gdb_112182               CCC1OC(=O)C1(C)C       2.37461    1.235070    1.029210   4.1114   78.76 -0.2632  0.0171  0.2804  1297.8864  0.180413 -424.273526 -424.263426 -424.262482 -424.308478  36.696 -2016.618143 -2028.944302 -2040.799203 -1875.668954
112182  gdb_112183               CCC1OC(=O)C1(C)N       2.43927    1.234980    1.025490   4.3163   75.38 -0.2553  0.0124  0.2677  1276.1261  0.169470 -440.315827 -440.305824 -440.304880 -440.350703  36.304 -1894.558230 -1906.056077 -1917.317981 -1759.938724
112183  gdb_112184               CCC1OC(=O)C1(C)O       2.42149    1.247680    1.027440   3.4515   71.86 -0.2580  0.0046  0.2626  1256.1153  0.156642 -460.196894 -460.187031 -460.186087 -460.231616  35.597 -1832.197641 -1842.894787 -1853.563695 -1704.219063
112184  gdb_112185               CCN1CC(=O)C1(C)C       2.46950    1.210380    1.016830   2.5899   83.64 -0.2205 -0.0186  0.2019  1311.3094  0.190998 -404.352663 -404.342289 -404.341345 -404.387725  38.132 -2054.006384 -2067.049159 -2079.497055 -1906.388657
112185  gdb_112186               COC1CC(=O)C1(C)C       2.50854    1.226360    1.024600   2.8416   79.88 -0.2346 -0.0180  0.2166  1279.1403  0.178842 -424.232383 -424.222022 -424.221078 -424.267707  37.426 -1990.800540 -2002.962920 -2014.817820 -1850.084785
112186  gdb_112187               COC1CC(=O)C1(C)O       2.60004    1.234510    1.029140   2.2191   72.75 -0.2409 -0.0312  0.2097  1234.2432  0.155014 -460.157151 -460.146919 -460.145975 -460.192646  36.353 -1807.258550 -1817.724146 -1828.393054 -1679.765037
112187  gdb_112188               CCC1CC(=O)C11CC1       2.52586    1.232580    0.931410   3.0008   84.36 -0.2347 -0.0161  0.2186  1330.7790  0.181113 -387.096636 -387.087253 -387.086308 -387.131277  35.006 -2042.293929 -2055.070640 -2066.924912 -1901.405608
112188  gdb_112189               CCC1CC(=O)C11CN1       2.52421    1.242990    0.924250   4.3058   80.72 -0.2328 -0.0256  0.2072  1312.9936  0.169814 -403.132079 -403.122888 -403.121944 -403.166423  34.111 -1915.930559 -1927.938571 -1939.200475 -1781.233242
112189  gdb_112190               CCC1CC(=O)C11CO1       2.55914    1.241370    0.920350   3.5662   76.91 -0.2421 -0.0375  0.2046  1299.8103  0.157101 -423.013532 -423.004450 -423.003506 -423.047768  33.351 -1853.812188 -1865.000046 -1875.668954 -1725.784664
112190  gdb_112191               CCC1NC(=N)C11CO1       2.56551    1.277810    0.940100   3.6461   78.77 -0.2396  0.0135  0.2531  1285.7406  0.158554 -419.177582 -419.168567 -419.167623 -419.211415  33.598 -1795.879930 -1807.109203 -1817.778111 -1667.239330
112191  gdb_112192               CCC1NC(=O)C11CC1       2.51733    1.275890    0.947760   3.7584   80.98 -0.2429  0.0319  0.2748  1298.2749  0.170402 -403.165684 -403.156424 -403.155480 -403.199877  34.380 -1937.017999 -1948.982713 -1960.244617 -1802.225928
112192  gdb_112193               CCC1NC(=O)C11CN1       2.48957    1.291080    0.947690   5.1317   77.33 -0.2380  0.0224  0.2604  1277.6617  0.159091 -419.201203 -419.192083 -419.191139 -419.235374  33.506 -1810.702320 -1821.865705 -1832.534613 -1682.273818
112193  gdb_112194               CCC1NC(=O)C11CO1       2.51928    1.288310    0.946220   4.3640   73.56 -0.2470  0.0108  0.2578  1263.5372  0.146349 -439.083191 -439.074162 -439.073218 -439.117349  32.770 -1748.919666 -1759.251602 -1769.327514 -1627.220571
112194  gdb_112195               CCC1OC(=N)C11CC1       2.50596    1.313280    0.972870   2.8058   81.63 -0.2529  0.0283  0.2812  1281.8188  0.170437 -403.145299 -403.136260 -403.135316 -403.179223  33.862 -1924.226228 -1936.329622 -1947.591526 -1789.265357
112195  gdb_112196               CCC1OC(=N)C11CN1       2.48455    1.327980    0.970810   4.0110   78.24 -0.2543  0.0165  0.2708  1262.1290  0.159158 -419.180679 -419.171833 -419.170889 -419.214437  32.917 -1797.823325 -1809.158648 -1819.827556 -1669.135662
112196  gdb_112197               CCC1OC(=N)C11CO1       2.52771    1.321950    0.967170   3.2087   74.52 -0.2680  0.0030  0.2711  1248.7913  0.146385 -439.062668 -439.053906 -439.052962 -439.096418  32.194 -1736.041299 -1746.540780 -1756.616692 -1614.086180
112197  gdb_112198               CCC1OC(=O)C11CC1       2.51279    1.315300    0.974670   4.3100   76.53 -0.2678  0.0113  0.2790  1262.1298  0.158534 -423.050172 -423.041291 -423.040347 -423.084021  32.767 -1876.804118 -1888.118105 -1898.787013 -1748.533748
112198  gdb_112199               CCC1OC(=O)C11CN1       2.48764    1.330470    0.971480   5.2435   73.04 -0.2597 -0.0011  0.2586  1243.0393  0.147206 -439.085004 -439.076307 -439.075363 -439.118691  31.867 -1750.057340 -1760.597609 -1770.673521 -1628.062688
112199  gdb_112200               CCC1OC(=O)C11CO1       2.52300    1.326170    0.967980   4.2834   69.35 -0.2719 -0.0149  0.2570  1229.6725  0.134448 -458.965796 -458.957191 -458.956246 -458.999461  31.131 -1687.524186 -1697.233632 -1706.715921 -1572.253292
112200  gdb_112201               CCN1CC(=O)C12CC2       2.58450    1.307100    0.965100   2.7243   81.68 -0.2181 -0.0210  0.1971  1273.3184  0.169225 -403.128025 -403.118890 -403.117946 -403.162052  34.169 -1913.386638 -1925.429790 -1936.691694 -1778.490400
112201  gdb_112202               COC1CC(=O)C11CC1       2.57425    1.327380    0.978430   3.0824   78.27 -0.2366 -0.0192  0.2175  1242.4116  0.157195 -423.011897 -423.002777 -423.001833 -423.046205  33.358 -1852.786211 -1863.950224 -1874.619132 -1724.803868
112202  gdb_112203               COC1CC(=O)C11CN1       2.58699    1.335840    0.973560   4.4104   74.59 -0.2351 -0.0286  0.2065  1223.1696  0.145922 -439.047195 -439.038259 -439.037315 -439.081260  32.460 -1726.331852 -1736.722146 -1746.798058 -1604.574398
112203  gdb_112204               COC1CC(=O)C11CO1       2.61813    1.333240    0.971410   3.6374   70.70 -0.2437 -0.0414  0.2023  1209.9459  0.133067 -458.927455 -458.918606 -458.917662 -458.961483  31.763 -1663.464863 -1673.021198 -1682.504114 -1548.421756
112204  gdb_112205               OCC1CC(=O)C11CC1       2.54024    1.237740    0.935940   1.3475   77.03 -0.2421 -0.0235  0.2186  1269.5630  0.157759 -423.017112 -423.007975 -423.007031 -423.051601  33.714 -1856.058670 -1867.212015 -1877.880923 -1728.189906
112205  gdb_112206               OCC1CC(=O)C11CN1       2.63010    1.365010    1.002110   4.4052   73.38 -0.2345 -0.0269  0.2076  1177.4567  0.146764 -439.054393 -439.045555 -439.044611 -439.088263  32.688 -1730.848662 -1741.300452 -1751.376364 -1608.968844
112206  gdb_112207               OCC1CC(=O)C11CO1       2.58247    1.256980    0.929750   4.1817   69.89 -0.2441 -0.0392  0.2048  1234.2438  0.133596 -458.933349 -458.924474 -458.923530 -458.967514  32.074 -1667.163401 -1676.703420 -1686.186336 -1552.206262
112207  gdb_112208               OCC1NC(=N)C11CO1       2.57987    1.295850    0.949780   2.2914   71.27 -0.2500  0.0015  0.2516  1218.7361  0.135342 -455.097607 -455.088915 -455.087971 -455.131342  32.075 -1609.361665 -1619.015891 -1628.498807 -1493.774507
112208  gdb_112209               OCC1NC(=O)C11CC1       2.52784    1.299360    0.969590   4.1520   73.66 -0.2450  0.0341  0.2791  1226.7161  0.146896 -439.085981 -439.076879 -439.075935 -439.120370  33.120 -1750.670416 -1760.956544 -1771.032456 -1629.116275
112209  gdb_112210               OCC1NC(=O)C11CN1       2.61035    1.385400    1.013510   5.3080   69.67 -0.2402  0.0194  0.2597  1155.5648  0.135768 -455.121738 -455.112901 -455.111957 -455.155561  32.212 -1624.504084 -1634.067321 -1643.550237 -1508.972147
112210  gdb_112211               OCC1NC(=O)C11CO1       2.54897    1.294940    0.946970   2.8119   66.20 -0.2549 -0.0024  0.2525  1204.1590  0.123130 -475.002283 -474.993604 -474.992660 -475.036059  31.335 -1561.815935 -1570.589766 -1579.479686 -1452.992069
112211  gdb_112212               OCC1OC(=N)C11CC1       2.53423    1.329030    0.983470   1.4769   74.14 -0.2587  0.0193  0.2780  1216.3357  0.147389 -439.065868 -439.057238 -439.056294 -439.099430  32.271 -1738.049328 -1748.631640 -1758.707552 -1615.976237
112212  gdb_112213               OCC1OC(=N)C11CN1       2.51062    1.343070    0.980370   2.2843   70.85 -0.2591  0.0077  0.2668  1197.6469  0.135968 -455.101112 -455.092638 -455.091694 -455.134581  31.395 -1611.561084 -1621.352107 -1630.835023 -1495.807008
112213  gdb_112214               OCC1OC(=N)C11CO1       2.55496    1.335720    0.975730   1.7900   67.13 -0.2726 -0.0060  0.2666  1184.7344  0.123213 -474.982537 -474.974155 -474.973211 -475.015986  30.656 -1549.425143 -1558.385344 -1567.275264 -1440.396081
112214  gdb_112215               OCC1OC(=O)C11CC1       2.54212    1.329420    0.984090   3.3093   69.13 -0.2742  0.0018  0.2760  1197.9375  0.135494 -458.970616 -458.962151 -458.961207 -459.004086  31.168 -1690.548779 -1700.346077 -1709.828993 -1575.155522
112215  gdb_112216               OCC1OC(=O)C11CN1       2.51573    1.343570    0.979780   3.8153   65.74 -0.2659 -0.0104  0.2555  1179.8740  0.124016 -475.005302 -474.996981 -474.996037 -475.038685  30.341 -1563.710385 -1572.708864 -1581.598784 -1454.639908
112216  gdb_112217               OCC1OC(=O)C11CO1       2.55050    1.338180    0.975150   2.9670   62.06 -0.2771 -0.0243  0.2528  1167.1072  0.111263 -494.885502 -494.877276 -494.876332 -494.918859  29.598 -1500.805745 -1508.975285 -1517.272209 -1398.456517
112217  gdb_112218                CCC1CC(=O)C1C#C       2.01014    1.377350    0.926990   2.8457   82.57 -0.2396 -0.0247  0.2149  1308.4954  0.156433 -385.869429 -385.859884 -385.858940 -385.904240  35.173 -1900.062111 -1910.960060 -1921.628968 -1772.651429
112218  gdb_112219                CCC1CC(=O)C1C#N       2.02925    1.385560    0.930050   5.1704   77.30 -0.2667 -0.0445  0.2222  1281.6876  0.146204 -401.975842 -401.966670 -401.965726 -402.010488  33.065 -1818.233055 -1828.475885 -1838.551797 -1697.096208
112219  gdb_112220                CCC1NC(=O)C1C#C       2.06606    1.391350    0.917810   3.8708   79.53 -0.2439  0.0254  0.2693  1291.8630  0.145803 -401.942118 -401.932658 -401.931714 -401.976829  34.478 -1797.070942 -1807.133049 -1817.208961 -1675.974883
112220  gdb_112221                CCC1OC(=N)C1C#C       2.06627    1.432830    0.942190   2.6521   79.63 -0.2664  0.0189  0.2853  1274.2470  0.145837 -401.919337 -401.910084 -401.909140 -401.953757  33.910 -1782.775659 -1792.967661 -1803.043573 -1661.496995
112221  gdb_112222                CCC1OC(=N)C1C#N       2.09111    1.441230    0.949090   4.3312   74.64 -0.2850 -0.0015  0.2835  1245.3689  0.135501 -418.024653 -418.015757 -418.014813 -418.058888  31.869 -1700.258226 -1709.785067 -1719.267983 -1585.240846
112222  gdb_112223                CCC1OC(=O)C1C#C       2.06769    1.435170    0.943720   3.8872   74.73 -0.2652  0.0021  0.2673  1254.6756  0.133881 -421.824201 -421.815119 -421.814175 -421.858489  32.861 -1735.347902 -1744.758654 -1754.241570 -1620.723970
112223  gdb_112224                CCC1OC(=O)C1C#N       2.08269    1.446510    0.949760   4.5189   69.84 -0.2970 -0.0190  0.2780  1226.6989  0.123522 -437.928268 -437.919538 -437.918594 -437.962391  30.831 -1652.046709 -1660.789165 -1669.679085 -1543.696613
112224  gdb_112225                CCN1CC(=O)C1C#C       2.22887    1.265620    0.860970   2.7020   80.82 -0.2381 -0.0297  0.2084  1348.5942  0.144376 -401.902031 -401.892612 -401.891668 -401.936657  34.257 -1771.915989 -1782.003823 -1792.079735 -1650.766591
112225  gdb_112226                CCN1CC(=O)C1C#N       2.24189    1.270160    0.866390   5.3065   75.42 -0.2574 -0.0499  0.2074  1320.4913  0.134122 -418.006953 -417.997900 -417.996956 -418.041379  32.199 -1689.151317 -1698.579639 -1708.062555 -1574.253791
112226  gdb_112227                CNC1CC(=O)C1C#N       2.22785    1.358820    0.929880   4.4475   74.39 -0.2402 -0.0489  0.1913  1251.8745  0.134833 -418.011408 -418.002310 -418.001365 -418.045991  32.483 -1691.946869 -1701.346954 -1710.829242 -1577.147863
112227  gdb_112228                COC1CC(=O)C1C#C       2.01309    1.502880    0.977360   3.5159   76.47 -0.2404 -0.0261  0.2144  1226.3370  0.132335 -421.781365 -421.772044 -421.771100 -421.816022  33.572 -1708.467926 -1717.728704 -1727.211620 -1594.075545
112228  gdb_112229                COC1CC(=O)C1C#N       2.02758    1.519520    0.985090   6.1799   71.25 -0.2687 -0.0460  0.2227  1196.8365  0.122066 -437.887609 -437.878646 -437.877702 -437.922143  31.494 -1626.532821 -1635.129067 -1644.018987 -1518.440631
112229  gdb_112230        [NH3+]CC1[N-]C(=O)C1C#N       1.86085    0.688160    0.560750   5.7668   74.77 -0.2742 -0.0599  0.2142  1911.3703  0.120672 -434.100705 -434.089729 -434.088785 -434.142180  35.163 -1599.377369 -1606.709812 -1615.599732 -1495.280528
112230  gdb_112231        [NH3+]CC1OC(=O)[C-]1C#N       2.08572    1.229130    0.833460   4.6658   70.79 -0.2460 -0.0616  0.1844  1323.1991  0.112010 -453.955469 -453.946095 -453.945151 -453.990590  32.584 -1520.511410 -1527.960570 -1536.257494 -1419.164942
112231  gdb_112232                OCC1CC(=O)C1C#C       2.03477    1.404220    0.945710   2.6556   75.44 -0.2409 -0.0254  0.2155  1238.3190  0.133028 -421.790180 -421.780880 -421.779936 -421.824756  33.867 -1713.999418 -1723.273373 -1732.756289 -1599.556209
112232  gdb_112233                OCC1CC(=O)C1C#N       2.04874    1.417360    0.950670   4.1576   70.28 -0.2678 -0.0451  0.2227  1210.3116  0.122763 -437.896422 -437.887493 -437.886549 -437.930843  31.759 -1632.063058 -1640.680639 -1649.570559 -1523.899959
112233  gdb_112234                OCC1NC(=O)C1C#C       2.08356    1.422940    0.937200   3.9641   72.13 -0.2462  0.0228  0.2690  1221.2348  0.122451 -437.862596 -437.853381 -437.852437 -437.897126  33.137 -1610.836938 -1619.275052 -1628.164972 -1502.742238
112234  gdb_112235                OCC1OC(=N)C1C#C       2.08196    1.454030    0.953990   0.9718   72.13 -0.2670  0.0105  0.2775  1210.2383  0.122704 -437.839462 -437.830599 -437.829655 -437.873527  32.370 -1596.320145 -1604.979142 -1613.869062 -1487.933653
112235  gdb_112236                OCC1OC(=N)C1C#N       2.10956    1.458910    0.959210   3.4283   67.29 -0.2857 -0.0097  0.2760  1183.2784  0.112294 -453.943833 -453.935313 -453.934368 -453.977723  30.370 -1513.209716 -1521.194768 -1529.491064 -1411.090783
112236  gdb_112237                OCC1OC(=O)C1C#C       2.08470    1.454170    0.954050   2.5987   67.32 -0.2726 -0.0069  0.2657  1192.1545  0.110746 -457.744128 -457.735434 -457.734490 -457.778069  31.317 -1548.768141 -1556.644634 -1564.941558 -1447.041402
112237  gdb_112238                CCC1CC(=N)N1C=O       2.30970    1.350790    0.909150   4.9474   79.53 -0.2537 -0.0243  0.2294  1296.4508  0.158911 -419.237578 -419.228359 -419.227415 -419.272058  33.278 -1833.527960 -1844.629221 -1855.298129 -1705.293358
112238  gdb_112239                CCC1CC(=O)C1C=O       1.95821    1.418570    0.910400   2.6434   77.33 -0.2465 -0.0370  0.2095  1303.7804  0.156276 -423.046657 -423.037109 -423.036165 -423.082067  34.008 -1874.598424 -1885.493863 -1896.162771 -1747.307596
112239  gdb_112240                CCC1CC(=O)N1C=N       2.20051    1.386260    0.908890   5.4721   80.58 -0.2467 -0.0184  0.2283  1299.5162  0.158804 -419.235771 -419.226469 -419.225525 -419.270439  33.457 -1832.394051 -1843.443229 -1854.112137 -1704.277421
112240  gdb_112241                CCC1CC(=O)N1C=O       2.21887    1.376630    0.908660   6.0070   75.32 -0.2547 -0.0357  0.2190  1280.9973  0.146335 -439.134633 -439.125479 -439.124534 -439.169178  32.548 -1781.199984 -1791.453481 -1801.528766 -1659.743735
112241  gdb_112242                CCC1NC(=O)C1C=O       2.05839    1.417000    0.919050   3.3561   74.25 -0.2537 -0.0320  0.2217  1276.4852  0.145817 -439.119054 -439.109612 -439.108668 -439.154276  33.272 -1771.424022 -1781.496796 -1791.572708 -1650.392596
112242  gdb_112243                CCC1OC(=N)C1C=O       1.97708    1.503330    0.936090   1.8485   74.38 -0.2616 -0.0379  0.2238  1262.1984  0.145769 -439.097397 -439.088160 -439.087216 -439.132184  32.781 -1757.834059 -1768.035473 -1778.111385 -1636.529667
112243  gdb_112244                CCC1OC(=O)C1C=O       1.98070    1.506130    0.939590   2.7333   69.66 -0.2705 -0.0460  0.2245  1240.9323  0.133824 -459.001246 -458.992195 -458.991251 -459.035870  31.715 -1709.769380 -1719.198957 -1728.681873 -1595.100268
112244  gdb_112245                OCC1CC(=N)N1C=O       2.28680    1.408690    0.930670   3.5927   72.23 -0.2582 -0.0304  0.2278  1223.2720  0.135458 -455.158563 -455.149509 -455.148564 -455.192973  32.077 -1647.612103 -1657.039171 -1666.521459 -1532.448514
112245  gdb_112246                OCC1CC(=O)N1C=N       2.22401    1.437150    0.924770   5.9010   73.50 -0.2449 -0.0157  0.2292  1230.0219  0.135427 -455.158502 -455.149419 -455.148474 -455.192868  32.185 -1647.573825 -1656.982695 -1666.464984 -1532.382626
112246  gdb_112247                OCC1CC(=O)N1C=O       2.22871    1.442070    0.928850   6.5375   68.24 -0.2515 -0.0329  0.2186  1207.0523  0.122946 -475.056844 -475.047913 -475.046969 -475.091096  31.272 -1596.053454 -1604.669152 -1613.559072 -1487.528282
112247  gdb_112248                OCC1NC(=O)C1C=O       2.08955    1.453820    0.942890   2.7577   67.08 -0.2569 -0.0363  0.2206  1201.9032  0.122581 -475.040933 -475.031792 -475.030848 -475.075755  31.901 -1586.069158 -1594.553080 -1603.443000 -1477.901667
112248  gdb_112249                OCC1OC(=N)C1C=O       2.01737    1.526780    0.954940   1.6214   67.02 -0.2667 -0.0441  0.2225  1192.7440  0.122671 -475.018011 -475.009184 -475.008240 -475.052374  31.237 -1571.685397 -1580.366356 -1589.256276 -1463.229879
112249  gdb_112250                OCC1OC(=O)C1C=O       2.02039    1.526880    0.956480   2.0763   62.39 -0.2758 -0.0534  0.2225  1173.4590  0.110728 -494.921765 -494.913120 -494.912176 -494.955972  30.176 -1523.561104 -1531.467717 -1539.764641 -1421.745259
112250  gdb_112251                 CCC1C(CC1=O)OC       2.57470    1.062540    0.797190   2.7582   80.56 -0.2372 -0.0190  0.2182  1486.5197  0.179802 -424.230838 -424.220746 -424.219802 -424.266386  36.182 -1989.831039 -2002.162218 -2014.017118 -1849.255845
112251  gdb_112252                 CCC1C(CO)CC1=O       2.43665    1.104130    0.852980   2.7769   79.40 -0.2356 -0.0159  0.2197  1414.5996  0.180562 -424.233778 -424.223743 -424.222799 -424.269208  36.391 -1991.675915 -2004.042863 -2015.897763 -1851.026676
112252  gdb_112253                 CCC1C(CO)NC1=O       2.50190    1.118250    0.838340   4.0166   76.32 -0.2426  0.0372  0.2798  1400.4013  0.169945 -440.306924 -440.296930 -440.295986 -440.342454  35.700 -1888.971517 -1900.475012 -1911.736916 -1754.762403
112253  gdb_112254                 CCC1C(CO)OC1=N       2.51365    1.133240    0.852580   1.2100   76.59 -0.2630  0.0213  0.2843  1388.9562  0.170337 -440.286223 -440.276602 -440.275658 -440.321206  34.937 -1875.981454 -1887.719009 -1898.980913 -1741.429091
112254  gdb_112255                 CCC1C(CO)OC1=O       2.53727    1.133660    0.854890   2.9672   71.59 -0.2737  0.0038  0.2775  1368.8314  0.158360 -460.190826 -460.181370 -460.180425 -460.225678  33.901 -1828.389916 -1839.342458 -1850.010739 -1700.492914
112255  gdb_112256                 CCC1CC(=O)C1CC       2.38586    1.095350    0.840230   2.7442   86.54 -0.2347 -0.0155  0.2193  1486.9501  0.204008 -388.313179 -388.302914 -388.301970 -388.348816  37.678 -2177.833990 -2191.834344 -2204.875236 -2024.199707
112256  gdb_112257                 CCC1CC(=O)C1CO       2.57564    1.088830    0.854180   3.4832   79.06 -0.2471 -0.0282  0.2190  1413.9929  0.181114 -424.235984 -424.226203 -424.225259 -424.271117  35.889 -1993.060200 -2005.586535 -2017.441435 -1852.224590
112257  gdb_112258                 CCC1CC(=O)C1OC       2.33977    1.189480    0.897850   2.1487   80.04 -0.2256 -0.0241  0.2014  1387.5928  0.179992 -424.225751 -424.215657 -424.214713 -424.261292  36.112 -1986.638901 -1998.968825 -2010.823725 -1846.059314
112258  gdb_112259                 CCC1CC(=O)N1CC       2.00752    1.265980    0.845340   3.8172   84.64 -0.2375  0.0385  0.2760  1444.7844  0.193142 -404.387117 -404.376869 -404.375925 -404.423286  36.635 -2075.626580 -2088.748420 -2101.196316 -1928.703505
112259  gdb_112260                 CCC1N(CC)CC1=O       2.51803    1.122530    0.828150   2.5583   83.89 -0.2196 -0.0213  0.1983  1459.4941  0.192031 -404.346812 -404.336625 -404.335681 -404.382316  36.853 -2050.334829 -2063.494948 -2075.942844 -1902.994461
112260  gdb_112261                 CCC1NC(=O)C1CC       2.45063    1.109780    0.827160   3.7041   83.65 -0.2407  0.0377  0.2784  1471.6749  0.193283 -404.386584 -404.376330 -404.375386 -404.422303  37.053 -2075.292117 -2088.410193 -2100.858089 -1928.086663
112261  gdb_112262                 CCC1NC(=O)C1CO       2.67353    1.099080    0.848260   4.6183   76.14 -0.2548  0.0265  0.2813  1394.5620  0.170604 -440.309056 -440.299374 -440.298429 -440.344015  35.161 -1890.309367 -1902.008644 -1913.269921 -1755.741944
112262  gdb_112263                 CCC1NC(=O)C1OC       2.40477    1.210730    0.883220   2.8466   77.16 -0.2306  0.0261  0.2566  1370.6112  0.169387 -440.298617 -440.288602 -440.287658 -440.334139  35.397 -1883.758800 -1895.249117 -1906.511021 -1749.544665
112263  gdb_112264                 CCC1OC(=N)C1CC       2.47416    1.127420    0.845290   2.6615   84.14 -0.2578  0.0306  0.2884  1455.8469  0.193421 -404.365750 -404.355727 -404.354783 -404.401124  36.485 -2062.218595 -2075.481625 -2087.929521 -1914.796650
112264  gdb_112265                 CCC1OC(=N)C1CO       2.70854    1.113830    0.863770   3.1606   76.84 -0.2612  0.0192  0.2804  1380.6973  0.170736 -440.288961 -440.279524 -440.278579 -440.323577  34.560 -1877.699573 -1889.552591 -1900.813867 -1742.916915
112265  gdb_112266                 CCC1OC(=N)C1NC       2.37530    1.177570    0.862360   1.8592   81.10 -0.2269  0.0234  0.2503  1417.8633  0.182253 -420.401205 -420.391232 -420.390288 -420.436698  35.815 -1935.862755 -1948.267980 -1960.122880 -1794.892858
112266  gdb_112267                 CCC1OC(=N)C1OC       2.42975    1.230770    0.900600   1.7629   77.71 -0.2532  0.0173  0.2705  1356.7712  0.169467 -440.277792 -440.267999 -440.267055 -440.312997  34.853 -1870.690925 -1882.320550 -1893.582454 -1736.277870
112267  gdb_112268                 CCC1OC(=O)C1CC       2.49727    1.128680    0.848690   4.0497   79.05 -0.2661  0.0133  0.2794  1434.3778  0.181438 -424.270500 -424.260634 -424.259690 -424.305774  35.454 -2014.719301 -2027.192297 -2039.047197 -1873.972170
112268  gdb_112269                 CCC1OC(=O)C1CO       2.68379    1.119520    0.863060   3.7910   71.74 -0.2754  0.0025  0.2779  1364.2432  0.158532 -460.191663 -460.182269 -460.181325 -460.226397  33.739 -1828.915141 -1839.906589 -1850.575497 -1700.944093
112269  gdb_112270                 CCC1OC(=O)C1NC       2.36642    1.181400    0.861940   3.2970   76.11 -0.2290  0.0062  0.2352  1400.4792  0.170224 -440.305262 -440.295435 -440.294491 -440.340696  34.817 -1887.928597 -1899.536886 -1910.798790 -1753.659242
112270  gdb_112271                 CCC1OC(=O)C1OC       2.42804    1.232770    0.901380   3.3524   72.65 -0.2519  0.0000  0.2518  1338.8767  0.157402 -460.181109 -460.171437 -460.170493 -460.216324  33.866 -1822.292411 -1833.109411 -1843.778319 -1694.623195
112271  gdb_112272                 CCN1C(CO)CC1=O       1.84901    1.600080    1.092600   5.1788   76.98 -0.2340  0.0435  0.2775  1206.0830  0.169767 -440.306887 -440.296912 -440.295968 -440.342792  35.243 -1888.948300 -1900.463717 -1911.725621 -1754.974501
112272  gdb_112273                 CCN1CC(=O)C1CO       2.25485    1.233870    0.935190   4.0175   77.01 -0.2445 -0.0276  0.2170  1326.2967  0.169164 -440.274634 -440.265064 -440.264120 -440.309467  34.829 -1868.709252 -1880.478811 -1891.740715 -1734.062763
112273  gdb_112274                 CNC1C(CO)OC1=N       2.51499    1.197670    0.892780   1.7238   73.60 -0.2353  0.0164  0.2517  1324.6110  0.159155 -456.319731 -456.310280 -456.309336 -456.354456  34.137 -1748.403854 -1759.358906 -1770.027814 -1620.066968
112274  gdb_112275                 CNC1C(CO)OC1=O       2.53724    1.197450    0.895580   3.4562   68.57 -0.2423 -0.0007  0.2416  1304.7553  0.147069 -476.223854 -476.214516 -476.213572 -476.258582  33.158 -1700.511112 -1710.648520 -1720.724432 -1578.913673
112275  gdb_112276                 COC1C(CO)CC1=O       2.38766    1.204740    0.914430   1.8529   72.84 -0.2268 -0.0250  0.2018  1314.2401  0.156566 -460.146667 -460.136803 -460.135859 -460.182002  34.830 -1800.679746 -1811.376265 -1822.045173 -1673.085831
112276  gdb_112277                 COC1C(CO)NC1=N       2.44900    1.233280    0.917920   2.1039   74.54 -0.2315  0.0294  0.2610  1302.1937  0.158389 -456.313391 -456.303653 -456.302709 -456.348344  34.864 -1744.425447 -1755.200404 -1765.869312 -1616.231633
112277  gdb_112278                 COC1C(CO)NC1=O       2.44808    1.226730    0.898980   2.9186   69.71 -0.2327  0.0235  0.2562  1298.0584  0.146155 -476.219188 -476.209474 -476.208530 -476.254397  33.987 -1697.583155 -1707.484619 -1717.560531 -1576.287548
112278  gdb_112279                 COC1C(CO)OC1=N       2.45578    1.242310    0.909510   1.1154   70.14 -0.2607  0.0080  0.2688  1290.8186  0.146353 -476.198060 -476.188659 -476.187715 -476.232888  33.330 -1684.325145 -1694.423020 -1704.498932 -1562.790457
112279  gdb_112280                 COC1C(CO)OC1=O       2.45484    1.242690    0.908840   2.6762   65.17 -0.2602 -0.0095  0.2506  1274.5293  0.134268 -496.101219 -496.091935 -496.090991 -496.136062  32.348 -1635.827484 -1645.110225 -1654.593141 -1521.039773
112280  gdb_112281                 COC1CC(=O)C1CO       2.53557    1.192490    0.909120   4.1534   72.86 -0.2488 -0.0300  0.2188  1313.7676  0.157069 -460.151298 -460.141725 -460.140781 -460.186343  34.338 -1803.585740 -1814.464864 -1825.133772 -1675.809848
112281  gdb_112282                 COC1CC(=O)C1OC       2.35448    1.269440    0.943810   2.8711   73.94 -0.2271 -0.0245  0.2026  1306.5305  0.155836 -460.135503 -460.125648 -460.124704 -460.170844  34.503 -1793.674236 -1804.376402 -1815.045310 -1666.084086
112282  gdb_112283                 OCC1CC(=O)C1CO       2.62986    1.098980    0.868190   3.1183   72.05 -0.2485 -0.0289  0.2196  1340.6275  0.157771 -460.156500 -460.146999 -460.146055 -460.191333  34.524 -1806.850042 -1817.774346 -1828.443254 -1678.941118
112283  gdb_112284                 OCC1NC(=O)C1CO       2.73708    1.108640    0.860200   4.5257   68.95 -0.2565  0.0241  0.2807  1322.6053  0.147304 -476.229496 -476.220119 -476.219174 -476.264172  33.724 -1704.051518 -1714.164453 -1724.239737 -1582.421448
112284  gdb_112285                 OCC1OC(=N)C1CO       2.74594    1.119120    0.869540   1.4944   69.41 -0.2672  0.0103  0.2775  1315.3112  0.147546 -476.209073 -476.200007 -476.199063 -476.243369  33.061 -1691.235901 -1701.543992 -1711.619904 -1569.367379
112285  gdb_112286                 OCC1OC(=O)C1CO       2.71888    1.123980    0.867550   2.0757   64.42 -0.2808 -0.0067  0.2741  1300.4560  0.135299 -496.111695 -496.102662 -496.101718 -496.146126  32.256 -1642.401269 -1651.841514 -1661.324430 -1527.355023
112286  gdb_112287               CCC1CC(=O)C2CC12       2.87493    1.193400    0.928490   3.2965   82.55 -0.2336 -0.0072  0.2265  1313.2255  0.183271 -387.121044 -387.112428 -387.111483 -387.154418  33.362 -2057.610169 -2070.868179 -2082.722451 -1915.926794
112287  gdb_112288               CCC1CC(=O)C2CN12       3.59935    1.137670    0.958720   2.5515   79.17 -0.2390 -0.0215  0.2175  1268.3079  0.171341 -403.156131 -403.147641 -403.146697 -403.189359  32.568 -1931.023406 -1943.471302 -1954.733206 -1795.625789
112288  gdb_112289               CCC1CC(=O)C2NC12       2.94793    1.204270    0.939070   3.4409   79.14 -0.2308 -0.0152  0.2155  1285.6234  0.171771 -403.159606 -403.151088 -403.150143 -403.192950  32.613 -1933.203999 -1945.634325 -1956.895602 -1797.879173
112289  gdb_112290               CCC1CC(=O)C2OC12       3.02146    1.205090    0.944540   3.0664   75.29 -0.2418 -0.0289  0.2129  1264.9729  0.158986 -423.041441 -423.033006 -423.032062 -423.074802  31.819 -1871.325337 -1882.919193 -1893.588101 -1742.748743
112290  gdb_112291               CCC1CC(=O)N2CC12       3.07994    1.183830    0.943590   4.2437   78.54 -0.2476 -0.0070  0.2406  1283.6123  0.171444 -403.163749 -403.155181 -403.154237 -403.197363  32.478 -1935.803769 -1948.202719 -1959.464623 -1800.648371
112291  gdb_112292               CCC1NC(=O)C2CC12       2.81417    1.277720    0.973340   4.0061   79.49 -0.2355  0.0293  0.2648  1257.0686  0.172549 -403.190704 -403.182216 -403.181272 -403.223950  32.663 -1952.718274 -1965.167425 -1976.429329 -1817.331952
112292  gdb_112293               CCC1NC(=O)C2NC12       2.82401    1.306740    0.995020   4.3103   76.17 -0.2309  0.0220  0.2530  1223.2299  0.160988 -419.227643 -419.219240 -419.218296 -419.260873  31.973 -1827.293658 -1838.906967 -1849.575875 -1698.274670
112293  gdb_112294               CCC1NC(=O)C2OC12       2.87030    1.314070    1.003740   4.2256   72.28 -0.2425  0.0072  0.2497  1200.4642  0.148156 -439.109114 -439.100789 -439.099845 -439.142340  31.233 -1765.186582 -1775.960284 -1786.036196 -1642.902648
112294  gdb_112295               CCC1NC(=O)N2CC12       2.99802    1.269360    0.991210   5.0651   75.76 -0.2524  0.0333  0.2857  1226.6928  0.160730 -419.231458 -419.223051 -419.222107 -419.264758  31.780 -1829.687605 -1841.298404 -1851.967312 -1700.712542
112295  gdb_112296               CCC1OC(=N)C2CC12       2.77179    1.343200    1.004340   3.2977   80.85 -0.2504  0.0279  0.2783  1234.2030  0.172166 -403.167875 -403.159462 -403.158518 -403.201034  32.367 -1938.392871 -1950.889085 -1962.150990 -1802.951956
112296  gdb_112297               CCC1OC(=N)C2NC12       2.80010    1.367510    1.021740   3.6374   77.63 -0.2464  0.0181  0.2645  1203.7869  0.160732 -419.205088 -419.196828 -419.195883 -419.238121  31.542 -1813.140192 -1824.843235 -1835.511516 -1683.997585
112297  gdb_112298               CCC1OC(=N)C2OC12       2.85294    1.373340    1.029970   3.3167   73.80 -0.2632  0.0037  0.2669  1181.4531  0.147929 -439.086889 -439.078722 -439.077778 -439.119897  30.758 -1751.240195 -1762.113043 -1772.188955 -1628.819464
112298  gdb_112299               CCC1OC(=N)N2CC12       2.95320    1.330560    1.021170   4.2969   76.98 -0.2540  0.0300  0.2840  1205.1233  0.160368 -419.204901 -419.196621 -419.195677 -419.238068  31.382 -1813.022848 -1824.713341 -1835.382249 -1683.964327
112299  gdb_112300               CCC1OC(=O)C2CC12       2.78884    1.343430    1.008570   4.4720   75.52 -0.2604  0.0118  0.2722  1212.8215  0.160047 -423.069819 -423.061558 -423.060613 -423.102898  31.381 -1889.132787 -1900.835830 -1911.504111 -1760.379236
112300  gdb_112301               CCC1OC(=O)C2NC12       2.81008    1.369290    1.025940   4.9921   72.24 -0.2505  0.0014  0.2519  1182.6539  0.148539 -439.105640 -439.097519 -439.096575 -439.138608  30.600 -1763.006616 -1773.908330 -1783.984242 -1640.560785
112301  gdb_112302               CCC1OC(=O)C2OC12       2.85913    1.376120    1.034100   4.2264   68.44 -0.2644 -0.0140  0.2504  1160.5130  0.135717 -458.986191 -458.978161 -458.977216 -459.019135  29.830 -1700.322232 -1710.392496 -1719.874785 -1584.598904
112302  gdb_112303               CCC1OC(=O)N2CC12       2.96527    1.333640    1.027830   5.0758   71.74 -0.2735  0.0153  0.2888  1182.9558  0.148328 -439.109380 -439.101260 -439.100315 -439.142438  30.362 -1765.353499 -1776.255841 -1786.331125 -1642.964144
112303  gdb_112304               CCN1CC(=O)C2CC12       2.95227    1.258430    0.964410   3.2376   80.02 -0.2163 -0.0140  0.2023  1257.8797  0.171217 -403.152975 -403.144474 -403.143530 -403.186192  32.595 -1929.042987 -1941.483981 -1952.745885 -1793.638468
112304  gdb_112305               COC1CC(=O)C2CC12       3.04060    1.243910    0.971180   2.6011   76.23 -0.2380 -0.0112  0.2268  1231.0457  0.159363 -423.036107 -423.027719 -423.026775 -423.069387  31.708 -1867.978204 -1879.601553 -1890.270461 -1739.350782
112305  gdb_112306               COC1CC(=O)C2NC12       3.10807    1.248740    0.975910   2.8051   72.86 -0.2373 -0.0189  0.2184  1210.2502  0.147742 -439.072376 -439.064083 -439.063138 -439.105610  30.990 -1742.133156 -1752.926939 -1763.002223 -1619.854243
112306  gdb_112307               COC1CC(=O)C2OC12       3.18696    1.249170    0.980970   2.8763   68.97 -0.2475 -0.0332  0.2143  1190.6629  0.134936 -458.953403 -458.945193 -458.944249 -458.986646  30.206 -1679.747467 -1689.704779 -1699.187695 -1564.211765
112307  gdb_112308               COC1CC(=O)N2CC12       2.86431    1.361110    1.097690   4.1515   72.10 -0.2467 -0.0061  0.2406  1140.4285  0.147632 -439.077793 -439.069525 -439.068581 -439.111289  30.685 -1745.532373 -1756.341843 -1766.417755 -1623.417866
112308  gdb_112309               COC1OC(=N)C2CC12       2.90777    1.412450    1.059620   2.8405   74.19 -0.2585  0.0249  0.2834  1150.8697  0.148402 -439.088408 -439.080239 -439.079295 -439.121492  30.616 -1752.193381 -1763.064974 -1773.140886 -1629.820341
112309  gdb_112310               COC1OC(=N)C2NC12       2.97084    1.414780    1.060550   3.3052   70.97 -0.2530  0.0153  0.2682  1133.6347  0.136799 -455.121613 -455.113570 -455.112625 -455.154586  29.857 -1624.425646 -1634.487125 -1643.969414 -1508.360326
112310  gdb_112311               COC1OC(=N)C2OC12       3.03355    1.418460    1.067560   3.4880   67.15 -0.2721  0.0003  0.2724  1113.1100  0.124008 -475.002685 -474.994722 -474.993778 -475.035661  29.076 -1562.068194 -1571.291321 -1580.181241 -1452.742321
112311  gdb_112312               COC1OC(=N)N2CC12       3.02184    1.427410    1.098960   4.0446   70.28 -0.2538  0.0276  0.2814  1111.1616  0.136602 -455.125101 -455.117073 -455.116129 -455.158221  29.626 -1626.614397 -1636.685289 -1646.168205 -1510.641321
112312  gdb_112313               COC1OC(=O)C2CC12       2.92065    1.416000    1.065920   3.7875   68.89 -0.2658  0.0083  0.2741  1128.2483  0.136307 -458.990391 -458.982386 -458.981442 -459.023344  29.627 -1702.957770 -1713.043722 -1722.526638 -1587.240090
112313  gdb_112314               COC1OC(=O)C2NC12       2.98141    1.417850    1.065760   4.4333   65.65 -0.2551 -0.0018  0.2533  1111.9027  0.124637 -475.022085 -475.014189 -475.013244 -475.054955  28.914 -1574.241868 -1583.507039 -1592.396331 -1464.849479
112314  gdb_112315               COC1OC(=O)C2OC12       3.04063    1.422060    1.072310   3.9954   61.85 -0.2693 -0.0178  0.2515  1091.8291  0.111825 -494.901836 -494.894016 -494.893072 -494.934717  28.149 -1511.055477 -1519.479786 -1527.776710 -1408.407555
112315  gdb_112316               COC1OC(=O)N2CC12       3.03999    1.430130    1.104230   4.5940   65.14 -0.2776  0.0119  0.2895  1090.0318  0.124586 -475.029691 -475.021831 -475.020887 -475.062640  28.602 -1579.014702 -1588.302463 -1597.192383 -1469.671886
112316  gdb_112317               OCC1CC(=O)C2CC12       2.91059    1.211360    0.938830   4.3601   75.37 -0.2334 -0.0071  0.2263  1247.0066  0.159837 -423.041816 -423.033425 -423.032480 -423.075008  32.076 -1871.560653 -1883.182119 -1893.850400 -1742.878010
112317  gdb_112318               OCC1CC(=O)C2CN12       3.08173    1.302000    1.117240   3.8915   72.12 -0.2360 -0.0160  0.2200  1118.8782  0.148099 -439.077362 -439.069149 -439.068204 -439.110245  31.210 -1745.261916 -1756.105899 -1766.181184 -1622.762747
112318  gdb_112319               OCC1CC(=O)C2NC12       2.98585    1.221550    0.949040   4.3139   71.93 -0.2311 -0.0154  0.2157  1220.2880  0.148332 -439.080298 -439.071993 -439.071049 -439.113498  31.336 -1747.104283 -1757.890535 -1767.966447 -1624.804034
112319  gdb_112320               OCC1CC(=O)C2OC12       3.05667    1.224710    0.955790   3.6079   68.14 -0.2419 -0.0291  0.2128  1198.6642  0.135523 -458.962088 -458.953864 -458.952920 -458.995321  30.543 -1685.197382 -1695.145910 -1704.628826 -1569.655405
112320  gdb_112321               OCC1CC(=O)N2CC12       3.10429    1.205440    0.957250   5.0370   71.50 -0.2481 -0.0069  0.2412  1214.8585  0.148041 -439.084415 -439.076087 -439.075143 -439.117863  31.151 -1749.687737 -1760.459557 -1770.535469 -1627.543110
112321  gdb_112322               OCC1NC(=N)C2OC12       2.85708    1.365530    1.034470   3.8240   70.54 -0.2274  0.0208  0.2483  1142.4202  0.137001 -455.128078 -455.119902 -455.118958 -455.160991  30.850 -1628.482491 -1638.460512 -1647.943428 -1512.379521
112322  gdb_112323               OCC1NC(=O)C2CC12       2.82987    1.310240    0.991250   4.8192   72.26 -0.2351  0.0320  0.2671  1187.4908  0.149168 -439.112467 -439.104227 -439.103283 -439.145471  31.336 -1767.290620 -1778.117660 -1788.193572 -1644.867379
112323  gdb_112324               OCC1NC(=O)C2NC12       2.82291    1.350840    1.019880   4.7430   68.83 -0.2317  0.0231  0.2547  1149.5990  0.137742 -455.149639 -455.141543 -455.140599 -455.182521  30.543 -1642.012213 -1652.040434 -1661.523350 -1525.889790
112324  gdb_112325               OCC1NC(=O)C2OC12       2.86568    1.361500    1.029880   4.3686   65.02 -0.2430  0.0079  0.2509  1126.2006  0.124927 -475.030898 -475.022898 -475.021954 -475.063739  29.771 -1579.772105 -1588.972015 -1597.861935 -1470.361519
112325  gdb_112326               OCC1NC(=O)N2CC12       3.00818    1.305780    1.012780   5.8000   68.62 -0.2529  0.0357  0.2886  1154.5525  0.137364 -455.152837 -455.144698 -455.143754 -455.185904  30.413 -1644.018987 -1654.020225 -1663.503141 -1528.012653
112326  gdb_112327               OCC1OC(=N)C2CC12       2.79038    1.365990    1.015820   2.3306   73.36 -0.2552  0.0197  0.2749  1169.5696  0.149136 -439.089134 -439.081139 -439.080195 -439.121874  30.795 -1752.648952 -1763.629732 -1773.705644 -1630.060049
112327  gdb_112328               OCC1OC(=N)C2NC12       2.81939    1.391440    1.034040   3.0374   70.09 -0.2481  0.0102  0.2584  1139.4249  0.137660 -455.126338 -455.118472 -455.117527 -455.158990  30.012 -1627.390626 -1637.563174 -1647.045463 -1511.123876
112328  gdb_112329               OCC1OC(=N)C2OC12       2.87419    1.396740    1.042020   2.1507   66.34 -0.2642 -0.0044  0.2598  1117.6888  0.124818 -475.007617 -474.999841 -474.998896 -475.040246  29.237 -1565.163068 -1574.503540 -1583.392832 -1455.619450
112329  gdb_112330               OCC1OC(=N)N2CC12       2.97271    1.351320    1.032540   2.7849   69.62 -0.2622  0.0222  0.2844  1140.8538  0.137249 -455.125593 -455.117707 -455.116762 -455.158390  29.850 -1626.923132 -1637.083130 -1646.565418 -1510.747370
112330  gdb_112331               OCC1OC(=O)C2CC12       2.80835    1.365690    1.019840   3.9297   68.08 -0.2661  0.0033  0.2693  1148.5998  0.137022 -458.991084 -458.983253 -458.982309 -459.023714  29.791 -1703.392633 -1713.587772 -1723.070688 -1587.472268
112331  gdb_112332               OCC1OC(=O)C2NC12       2.83125    1.392150    1.037810   4.6407   64.76 -0.2540 -0.0068  0.2472  1118.9084  0.125469 -475.026844 -475.019129 -475.018185 -475.059404  29.053 -1577.228184 -1586.606933 -1595.496853 -1467.641267
112332  gdb_112333               OCC1OC(=O)C2OC12       2.88279    1.398090    1.045470   3.4369   61.05 -0.2691 -0.0225  0.2467  1097.5460  0.112618 -494.906838 -494.899211 -494.898267 -494.939378  28.289 -1514.194277 -1522.739695 -1531.036619 -1411.332374
112333  gdb_112334               OCC1OC(=O)N2CC12       2.98589    1.354200    1.039120   3.9260   64.41 -0.2756  0.0069  0.2825  1119.0374  0.125216 -475.030028 -475.022308 -475.021364 -475.062709  28.807 -1579.226172 -1588.601784 -1597.491704 -1469.715184
112334  gdb_112335                CC1=CC(=N)OC1CO       2.03449    1.541620    0.926710   2.8373   78.17 -0.2438 -0.0297  0.2141  1250.9665  0.147593 -439.114811 -439.105978 -439.105034 -439.148517  32.678 -1768.761501 -1779.216428 -1789.292340 -1646.778771
112335  gdb_112336                CC1=CC(=O)CC1CO       2.94874    1.153940    0.882500   4.1901   80.27 -0.2301 -0.0356  0.1945  1305.2154  0.158473 -423.068381 -423.059121 -423.058177 -423.102996  33.862 -1888.230429 -1899.306591 -1909.975499 -1760.440731
112336  gdb_112337                CC1=CC(=O)NC1CO       2.06156    1.475020    0.911370   5.3150   75.78 -0.2358 -0.0211  0.2148  1262.9621  0.147370 -439.135772 -439.126594 -439.125650 -439.169891  33.445 -1781.914717 -1792.153154 -1802.229066 -1660.191149
112337  gdb_112338        CC1=CC(=O)O[C-]1C[NH3+]       1.91477    1.199480    0.743760   3.2918   82.09 -0.2450 -0.0680  0.1771  1521.7379  0.143380 -439.135943 -439.124796 -439.123852 -439.173378  37.939 -1782.022021 -1791.024893 -1801.100805 -1662.379273
112338  gdb_112339                CCC1CC(=O)C=C1C       2.18093    1.290330    0.856170   4.2091   87.19 -0.2294 -0.0361  0.1933  1388.9085  0.181848 -387.146480 -387.136960 -387.136016 -387.181216  35.176 -2073.571488 -2086.262230 -2098.117130 -1932.742780
112339  gdb_112340                CCC1CC(=O)C=C1N       2.24234    1.300360    0.870710   5.9880   84.70 -0.2139 -0.0073  0.2065  1347.4075  0.171366 -403.205656 -403.196324 -403.195380 -403.239968  35.145 -1962.100789 -1974.020322 -1985.282226 -1827.383392
112340  gdb_112341                CCC1NC(=O)C=C1C       2.11616    1.398780    0.886190   4.7352   83.18 -0.2363 -0.0201  0.2162  1337.7228  0.170737 -403.214492 -403.205041 -403.204097 -403.248844  34.843 -1967.645458 -1979.490318 -1990.752222 -1832.953161
112341  gdb_112342                CCC1NC(=O)C=C1N       2.13806    1.429880    0.912380   5.8809   80.14 -0.2187  0.0006  0.2193  1288.2173  0.160065 -419.268146 -419.258910 -419.257966 -419.302132  34.742 -1852.709655 -1863.800249 -1874.469157 -1724.165064
112342  gdb_112343                CCC1OC(=N)C=C1N       2.10549    1.501070    0.923800   5.2910   82.67 -0.2114  0.0018  0.2132  1278.6892  0.160018 -419.246257 -419.237254 -419.236310 -419.279912  34.191 -1838.974110 -1850.210914 -1860.879822 -1710.221814
112343  gdb_112344                CCC1OC(=O)C=C1C       2.05184    1.497990    0.916410   5.2504   79.32 -0.2615 -0.0354  0.2261  1293.6467  0.158564 -423.095599 -423.086514 -423.085569 -423.129616  33.263 -1905.309969 -1916.495945 -1927.164225 -1777.145021
112344  gdb_112345                CCC1OC(=O)C=C1N       2.11985    1.501180    0.927200   6.7471   76.54 -0.2321 -0.0096  0.2226  1255.2032  0.147853 -439.151246 -439.142360 -439.141416 -439.184838  33.298 -1791.624791 -1802.046461 -1812.122373 -1669.570526
112345  gdb_112346                COC1CC(=O)C=C1C       2.42618    1.303610    0.884850   3.7462   80.68 -0.2339 -0.0419  0.1920  1312.5014  0.157754 -423.061383 -423.052086 -423.051142 -423.095874  33.602 -1883.839121 -1894.892065 -1905.560973 -1755.971612
112346  gdb_112347                COC1CC(=O)C=C1N       2.56733    1.294960    0.891350   5.2485   78.44 -0.2196 -0.0151  0.2044  1277.3646  0.147836 -439.121989 -439.113150 -439.112206 -439.155687  33.023 -1773.265760 -1783.716923 -1793.792835 -1651.278011
112347  gdb_112348                COC1OC(=N)C=C1C       2.23160    1.519080    0.953840   3.3812   78.86 -0.2498 -0.0298  0.2200  1239.2947  0.146884 -439.112412 -439.103403 -439.102459 -439.146387  32.552 -1767.256107 -1777.600593 -1787.676505 -1645.442177
112348  gdb_112349                COC1OC(=N)C=C1N       2.33959    1.508670    0.960770   4.4930   76.25 -0.2185 -0.0081  0.2104  1204.3716  0.136560 -455.166999 -455.158356 -455.157412 -455.200412  32.155 -1652.905769 -1662.590743 -1672.073659 -1537.116553
112349  gdb_112350                COC1OC(=O)C=C1C       2.24565    1.518100    0.954510   4.5536   72.54 -0.2670 -0.0441  0.2229  1217.6608  0.134711 -459.013722 -459.004856 -459.003911 -459.047630  31.596 -1717.598182 -1727.143849 -1736.626137 -1602.479773
112350  gdb_112351                COC1OC(=O)C=C1N       2.35871    1.508410    0.962730   5.8541   70.08 -0.2375 -0.0204  0.2171  1181.5210  0.124437 -475.070956 -475.062457 -475.061513 -475.104303  31.199 -1604.908861 -1613.795643 -1622.685563 -1495.815794
112351  gdb_112352                NC1=CC(=N)OC1CO       3.14438    1.232260    0.932100   4.8225   75.63 -0.2102  0.0008  0.2110  1217.8486  0.137365 -455.170078 -455.161675 -455.160731 -455.202963  32.249 -1654.837869 -1664.673445 -1674.156361 -1538.717329
112352  gdb_112353                NC1=CC(=O)CC1CO       3.21658    1.145070    0.885820   6.1846   78.00 -0.2128 -0.0049  0.2079  1272.2969  0.148654 -439.132230 -439.123501 -439.122557 -439.165742  33.195 -1779.692080 -1790.212268 -1800.288180 -1657.587614
112353  gdb_112354                NC1=CC(=O)NC1CO       3.27116    1.176710    0.902960   5.5082   73.18 -0.2162 -0.0002  0.2161  1235.6931  0.137638 -455.193299 -455.184822 -455.183877 -455.226171  32.608 -1669.409256 -1679.198396 -1688.680685 -1553.280558
112354  gdb_112355        NC1=CC(=O)O[C-]1C[NH3+]       3.62841    0.828020    0.688910   9.1150   80.47 -0.2186 -0.0395  0.1791  1600.7185  0.132933 -455.196384 -455.185660 -455.184715 -455.233768  37.370 -1671.345121 -1679.724249 -1689.206537 -1558.047744
112355  gdb_112356                CCC1CC(=N)NC1=O       3.29127    1.138000    0.879390   0.4262   79.04 -0.2546 -0.0067  0.2479  1321.6092  0.160639 -419.278419 -419.269625 -419.268681 -419.312528  32.726 -1859.156055 -1870.524008 -1881.192916 -1730.688647
112356  gdb_112357                CCC1CC(=N)OC1=O       3.39397    1.148660    0.891630   2.5040   74.10 -0.2752 -0.0146  0.2607  1293.7426  0.147850 -439.153437 -439.144813 -439.143869 -439.187374  31.679 -1792.999663 -1803.585740 -1813.661652 -1671.161889
112357  gdb_112358                CCC1CC(=O)CC1=O       2.66455    1.225200    0.964650   1.6877   75.54 -0.2399 -0.0418  0.1982  1262.1782  0.157570 -423.083710 -423.074585 -423.073641 -423.118606  33.368 -1897.849515 -1909.010390 -1919.679298 -1770.236147
112358  gdb_112359                CCC1CC(=O)NC1=N       3.00789    1.178500    0.918170   0.8463   78.57 -0.2554 -0.0062  0.2492  1288.5920  0.160647 -419.277633 -419.268832 -419.267888 -419.312179  32.695 -1858.662833 -1870.026393 -1880.695301 -1730.469647
112359  gdb_112360                CCC1CC(=O)NC1=O       3.27477    1.142720    0.885840   1.8996   73.44 -0.2564 -0.0191  0.2373  1293.3834  0.148457 -439.181271 -439.172622 -439.171678 -439.215441  31.730 -1810.465749 -1821.036138 -1831.112050 -1688.774184
112360  gdb_112361                CCC1CC(=O)OC1=N       2.90803    1.230420    0.964660   2.5805   73.64 -0.2763 -0.0135  0.2628  1239.4665  0.147919 -439.152780 -439.144179 -439.143235 -439.186820  31.620 -1792.587390 -1803.187900 -1813.263812 -1670.814249
112361  gdb_112362                CCC1NC(=N)NC1=O       2.28572    1.412640    0.929480   1.0982   75.65 -0.2346 -0.0001  0.2344  1258.6460  0.148801 -435.334514 -435.325584 -435.324640 -435.368596  32.956 -1745.752001 -1756.145432 -1766.221344 -1623.645025
112362  gdb_112363                CCC1NC(=O)CC1=O       2.25691    1.360410    0.894200   2.7240   73.29 -0.2455 -0.0376  0.2079  1287.7037  0.147013 -439.157814 -439.148844 -439.147900 -439.192413  32.629 -1795.746270 -1806.115229 -1816.191141 -1674.323906
112363  gdb_112364                CCC1NC(=O)NC1=N       2.38016    1.366830    0.906980   1.3780   75.07 -0.2507  0.0064  0.2571  1271.7569  0.149091 -435.340909 -435.332061 -435.331117 -435.374845  32.727 -1749.764921 -1760.209808 -1770.285720 -1627.566328
112364  gdb_112365                CCC1NC(=O)NC1=O       2.39383    1.366340    0.909680   2.5667   70.07 -0.2615 -0.0079  0.2536  1252.1958  0.136965 -455.243925 -455.235265 -455.234320 -455.277731  31.632 -1701.177527 -1710.851833 -1720.334121 -1585.634922
112365  gdb_112366                CCC1NC(=O)OC1=N       2.43625    1.374290    0.920850   3.4981   70.74 -0.2733 -0.0029  0.2703  1245.4738  0.136597 -455.217220 -455.208596 -455.207652 -455.251173  31.358 -1684.419899 -1694.116795 -1703.599711 -1568.969538
112366  gdb_112367                CCC1OC(=N)CC1=O       2.19300    1.446980    0.920150   1.7775   74.23 -0.2588 -0.0419  0.2169  1265.9025  0.146589 -439.132040 -439.123137 -439.122193 -439.166678  32.296 -1779.572853 -1789.983855 -1800.059767 -1658.174962
112367  gdb_112368                CCC1OC(=N)NC1=N       2.28064    1.463370    0.938750   0.6791   76.96 -0.2465  0.0063  0.2528  1248.1905  0.148805 -435.313676 -435.304970 -435.304025 -435.347519  32.316 -1732.675968 -1743.209962 -1753.285246 -1610.419017
112368  gdb_112369                CCC1OC(=N)NC1=O       2.27813    1.469990    0.941320   1.0607   71.85 -0.2633 -0.0111  0.2522  1228.9726  0.136567 -455.210729 -455.202204 -455.201260 -455.244422  31.278 -1680.346738 -1690.105758 -1699.588674 -1564.733225
112369  gdb_112370                CCC1OC(=O)CC1=O       2.19446    1.450390    0.922400   1.8739   69.21 -0.2599 -0.0493  0.2105  1244.2379  0.134436 -459.033615 -459.024888 -459.023944 -459.068026  31.361 -1730.081219 -1739.714109 -1749.197025 -1615.278447
112370  gdb_112371                CCC1OC(=O)NC1=N       2.28249    1.468460    0.941840   2.2676   71.29 -0.2722 -0.0052  0.2671  1225.6602  0.136873 -455.219140 -455.210651 -455.209707 -455.252810  31.105 -1685.624716 -1695.406326 -1704.889242 -1569.996770
112371  gdb_112372                CCC1OC(=O)OC1=N       2.35339    1.466280    0.952710   2.8778   67.00 -0.2958 -0.0156  0.2802  1202.6517  0.124281 -475.093359 -475.085099 -475.084155 -475.126931  29.783 -1618.966945 -1628.003702 -1636.893622 -1510.015067
112372  gdb_112373                CCN1CC(=N)NC1=O       2.74089    1.276850    0.923580   1.0587   75.93 -0.2402  0.0070  0.2472  1266.6840  0.149006 -435.336509 -435.327568 -435.326624 -435.371129  32.198 -1747.003881 -1757.390410 -1767.466322 -1625.234505
112373  gdb_112374                CCN1CC(=N)OC1=O       2.82266    1.288780    0.942030   3.3626   71.37 -0.2606 -0.0026  0.2580  1235.5157  0.136651 -455.212839 -455.204220 -455.203275 -455.247155  30.736 -1681.670782 -1691.370816 -1700.853104 -1566.448207
112374  gdb_112375                CCN1CC(=O)CC1=O       2.64622    1.259120    0.912750   2.5154   73.67 -0.2454 -0.0369  0.2086  1273.5688  0.146939 -439.154178 -439.145194 -439.144250 -439.189010  32.150 -1793.464648 -1803.824821 -1813.900733 -1672.188493
112375  gdb_112376                CCN1CC(=O)NC1=N       2.86088    1.254450    0.943810   1.0770   75.67 -0.2261  0.0001  0.2262  1247.1747  0.148740 -435.329679 -435.320740 -435.319796 -435.364359  32.373 -1742.717995 -1753.105779 -1763.181691 -1620.986269
112376  gdb_112377                CCN1CC(=O)NC1=O       2.77341    1.269490    0.924930   2.5700   70.58 -0.2538 -0.0072  0.2466  1243.8271  0.136943 -455.239511 -455.230835 -455.229891 -455.273821  31.078 -1698.407702 -1708.071968 -1717.554884 -1583.181362
112377  gdb_112378                CNC1CC(=N)OC1=O       3.41121    1.192120    0.913770   2.9876   71.12 -0.2419 -0.0153  0.2266  1247.3026  0.136586 -455.186142 -455.177670 -455.176726 -455.219781  30.971 -1664.918174 -1674.710452 -1684.193368 -1549.270775
112378  gdb_112379                CNC1CC(=O)OC1=N       2.78914    1.321850    1.028410   3.1740   70.65 -0.2439 -0.0148  0.2291  1173.5342  0.136715 -455.186614 -455.178180 -455.177236 -455.220215  30.879 -1665.214358 -1675.030481 -1684.513398 -1549.543114
112379  gdb_112380                COC1CC(=N)NC1=O       3.29577    1.207760    0.915630   0.8842   72.75 -0.2451 -0.0132  0.2319  1242.8364  0.136578 -455.189307 -455.180716 -455.179772 -455.223322  31.180 -1666.904240 -1676.621844 -1686.104760 -1551.492785
112380  gdb_112381                COC1CC(=N)OC1=O       3.40512    1.217020    0.927480   2.1467   67.72 -0.2631 -0.0214  0.2416  1215.9934  0.123752 -475.063357 -475.054945 -475.054001 -475.097078  30.166 -1600.140420 -1609.081796 -1617.971716 -1491.282041
112381  gdb_112382                COC1CC(=O)CC1=O       2.62596    1.326200    1.037400   1.8747   69.35 -0.2393 -0.0468  0.1925  1170.5619  0.133557 -458.995908 -458.986972 -458.986028 -459.030712  31.840 -1706.419737 -1715.921478 -1725.404394 -1591.863576
112382  gdb_112383                COC1CC(=O)NC1=N       2.92542    1.281830    0.984140   1.6606   72.35 -0.2542 -0.0133  0.2410  1195.1692  0.136639 -455.190061 -455.181538 -455.180594 -455.223888  31.137 -1667.377382 -1677.137657 -1686.620573 -1551.847955
112383  gdb_112384                COC1CC(=O)NC1=O       3.28958    1.211100    0.921060   1.7539   67.18 -0.2508 -0.0261  0.2248  1216.5137  0.124364 -475.091845 -475.083408 -475.082463 -475.125839  30.199 -1618.016896 -1626.942584 -1635.831877 -1509.329827
112384  gdb_112385                COC1CC(=O)OC1=N       2.84294    1.338710    1.031110   2.6994   67.42 -0.2707 -0.0199  0.2507  1150.4056  0.123858 -475.064521 -475.056158 -475.055213 -475.098220  30.065 -1600.870840 -1609.842964 -1618.732257 -1491.998656
112385  gdb_112386                COC1OC(=N)CC1=O       2.17398    1.582660    1.007080   2.3504   67.45 -0.2626 -0.0467  0.2159  1162.9882  0.122921 -475.046752 -475.038119 -475.037175 -475.081067  30.563 -1589.720633 -1598.523329 -1607.413249 -1481.234995
112386  gdb_112387                COC1OC(=N)NC1=N       2.35965    1.548360    0.994830   0.8021   70.80 -0.2484 -0.0044  0.2440  1164.7775  0.124958 -471.228286 -471.219823 -471.218879 -471.261991  30.610 -1542.759742 -1551.668487 -1560.558407 -1433.531133
112387  gdb_112388                COC1OC(=N)NC1=O       2.39412    1.532760    0.989010   2.4997   65.57 -0.2680 -0.0197  0.2482  1150.9091  0.112887 -491.129898 -491.121640 -491.120695 -491.163456  29.485 -1493.291325 -1501.440157 -1509.736453 -1390.708036
112388  gdb_112389                COC1OC(=O)NC1=N       2.37294    1.548180    0.995130   1.6115   65.05 -0.2752 -0.0161  0.2591  1144.2223  0.112990 -491.133334 -491.125078 -491.124134 -491.166892  29.425 -1495.447446 -1503.597533 -1511.894457 -1392.864157
112389  gdb_112390                COC1OC(=O)OC1=N       2.43481    1.551000    1.008150   2.8646   60.70 -0.2974 -0.0277  0.2697  1121.2176  0.100409 -511.007097 -510.999081 -510.998137 -511.040543  28.087 -1428.503531 -1435.915667 -1443.619595 -1332.587525
112390  gdb_112391                NCC1NC(=N)NC1=O       2.20939    1.492750    0.953280   2.0122   72.07 -0.2316  0.0010  0.2325  1207.4617  0.138682 -451.377613 -451.369080 -451.368136 -451.411084  31.879 -1624.192840 -1633.946212 -1643.429128 -1508.079830
112391  gdb_112392        [NH3+]CC1[N-]C(=O)NC1=O       2.24606    1.476960    0.948320   3.4878   66.41 -0.2582 -0.0059  0.2523  1189.9100  0.126724 -471.286920 -471.278575 -471.277631 -471.320309  30.705 -1579.553105 -1588.535896 -1597.425816 -1470.126203
112392  gdb_112393        [NH3+]CC1OC(=O)[N-]C1=O       3.47453    1.260410    0.971260   8.6192   63.88 -0.2743 -0.0263  0.2480  1146.9746  0.114676 -491.140306 -491.132699 -491.131755 -491.172604  28.413 -1499.822439 -1508.379779 -1516.676703 -1396.448488
112393  gdb_112394                OCC1CC(=N)NC1=O       3.46957    1.158800    0.900590   2.1277   71.67 -0.2639 -0.0184  0.2455  1241.1826  0.137928 -455.203957 -455.195799 -455.194855 -455.237200  30.691 -1676.097247 -1686.086563 -1695.569479 -1560.201355
112394  gdb_112395                OCC1CC(=N)OC1=O       3.56391    1.170800    0.911150   1.7500   66.84 -0.2774 -0.0261  0.2513  1215.3820  0.125026 -475.077786 -475.069748 -475.068804 -475.111005  29.738 -1609.194747 -1618.370811 -1627.260731 -1500.021359
112395  gdb_112396                OCC1CC(=O)CC1=O       3.39346    1.112690    0.869860   0.8334   68.63 -0.2496 -0.0542  0.1955  1268.9795  0.134679 -459.010096 -459.001542 -459.000597 -459.044455  31.429 -1715.322834 -1725.064284 -1734.546573 -1600.487432
112396  gdb_112397                OCC1CC(=O)NC1=N       3.43633    1.151780    0.895900   1.5225   71.46 -0.2563 -0.0182  0.2382  1239.1100  0.137981 -455.205621 -455.197533 -455.196589 -455.238818  30.558 -1677.141422 -1687.174663 -1696.657579 -1561.216664
112397  gdb_112398                OCC1CC(=O)NC1=O       3.46596    1.159510    0.903780   1.0884   66.19 -0.2649 -0.0312  0.2337  1216.3231  0.125690 -475.106489 -475.098483 -475.097539 -475.139648  29.732 -1627.206138 -1636.402282 -1645.292202 -1517.995099
112398  gdb_112399                OCC1CC(=O)OC1=N       3.52296    1.164880    0.906090   0.9477   66.64 -0.2686 -0.0249  0.2437  1213.4079  0.125152 -475.079616 -475.071665 -475.070721 -475.112754  29.563 -1610.343089 -1619.573746 -1628.463666 -1501.118872
112399  gdb_112400                OCC1NC(=N)NC1=O       2.42066    1.504650    1.154660   0.8199   67.77 -0.2372 -0.0068  0.2304  1079.5832  0.125808 -471.255423 -471.246963 -471.246018 -471.288986  31.216 -1559.788454 -1568.699081 -1577.588374 -1450.470738
112400  gdb_112401                OCC1NC(=O)CC1=O       2.24791    1.410950    0.909870   2.9871   66.11 -0.2463 -0.0407  0.2055  1217.5352  0.123655 -475.078827 -475.070128 -475.069183 -475.113093  31.258 -1609.847984 -1618.609265 -1627.498557 -1501.331598
112401  gdb_112402                OCC1NC(=O)NC1=N       2.23986    1.476430    0.947920   2.1378   67.79 -0.2525  0.0026  0.2550  1184.9105  0.126040 -471.262249 -471.253821 -471.252877 -471.295728  31.109 -1564.071830 -1573.002538 -1581.892458 -1454.701404
112402  gdb_112403                OCC1NC(=O)OC1=N       2.32490    1.464290    0.954530   3.6819   63.57 -0.2721 -0.0071  0.2650  1164.5892  0.113484 -491.138163 -491.129957 -491.129012 -491.171595  29.793 -1498.477687 -1506.659149 -1514.955446 -1395.815332
112403  gdb_112404                OCC1OC(=N)CC1=O       2.17679    1.490370    0.932580   0.6309   66.91 -0.2644 -0.0496  0.2148  1200.1359  0.123401 -475.052156 -475.043625 -475.042681 -475.086472  30.784 -1593.111692 -1601.978394 -1610.868314 -1484.626681
112404  gdb_112405                OCC1OC(=N)NC1=N       2.26875    1.505150    0.951680   1.3015   69.64 -0.2541 -0.0010  0.2531  1182.5085  0.125639 -471.234087 -471.225764 -471.224820 -471.267564  30.796 -1546.399922 -1555.396518 -1564.286438 -1437.028240
112405  gdb_112406                OCC1OC(=N)NC1=O       2.28388    1.497660    0.950700   1.2073   64.59 -0.2691 -0.0165  0.2525  1165.7617  0.113537 -491.136034 -491.127918 -491.126974 -491.169345  29.668 -1497.141720 -1505.379658 -1513.676582 -1394.403437
112406  gdb_112407                OCC1OC(=O)NC1=N       2.27275    1.509290    0.954470   2.4883   64.03 -0.2761 -0.0128  0.2633  1160.5994  0.113713 -491.139558 -491.131463 -491.130519 -491.172849  29.562 -1499.353062 -1507.604178 -1515.901102 -1396.602228
112407  gdb_112408                OCC1OC(=O)OC1=N       2.35607    1.495670    0.962440   1.4284   59.85 -0.2925 -0.0232  0.2693  1140.2724  0.101033 -511.013085 -511.005196 -511.004252 -511.046310  28.295 -1432.261055 -1439.752885 -1447.456813 -1336.206369
112408  gdb_112409                 CC1CC(=N)OC1CO       1.93264    1.570700    0.963920   2.5073   76.16 -0.2593  0.0242  0.2835  1254.1470  0.171700 -440.309858 -440.300890 -440.299946 -440.343590  33.980 -1890.812629 -1902.959948 -1914.221852 -1755.475253
112409  gdb_112410                 CC1CC(=O)CC1CO       2.40464    1.185330    0.898560   3.9365   78.26 -0.2326 -0.0104  0.2222  1338.9590  0.181798 -424.259092 -424.249622 -424.248678 -424.293531  35.492 -2007.560678 -2020.282168 -2032.137068 -1866.289577
112410  gdb_112411                 CC1CC(=O)NC1CO       1.94720    1.501940    0.942350   4.5393   75.35 -0.2332  0.0373  0.2705  1270.9393  0.171531 -440.333231 -440.323970 -440.323026 -440.367324  34.614 -1905.479397 -1917.442856 -1928.704760 -1770.368551
112411  gdb_112412                 CC1CC(=O)OC1CO       1.93651    1.572400    0.964790   3.9856   71.02 -0.2695  0.0076  0.2771  1233.7559  0.159470 -460.212305 -460.203471 -460.202527 -460.246014  33.045 -1841.868182 -1853.211035 -1863.879943 -1713.253937
112412  gdb_112413                 CC1NC(=O)CC1CO       2.45916    1.211070    0.891340   4.9931   75.44 -0.2343  0.0387  0.2730  1317.4805  0.171521 -440.331693 -440.322423 -440.321479 -440.365815  34.661 -1904.514288 -1916.472099 -1927.734003 -1769.421640
112413  gdb_112414                 CC1NC(=O)NC1CO       2.00146    1.550750    0.979560   4.6319   71.86 -0.2419  0.0573  0.2992  1221.7652  0.160811 -456.393471 -456.384498 -456.383554 -456.427062  33.761 -1794.676368 -1805.931369 -1816.600277 -1665.627887
112414  gdb_112415                 CC1NC(=O)OC1CO       2.36788    1.365460    0.962450   4.4218   67.92 -0.2661  0.0474  0.3136  1220.7943  0.148521 -476.273629 -476.264920 -476.263975 -476.307233  32.407 -1731.745372 -1742.277483 -1752.352768 -1609.442613
112415  gdb_112416                 CC1OC(=N)CC1CO       2.01450    1.485410    0.987060   3.6190   76.47 -0.2516  0.0341  0.2857  1247.0155  0.171268 -440.308408 -440.299251 -440.298307 -440.342404  34.282 -1889.902741 -1901.931461 -1913.193365 -1754.731027
112416  gdb_112417                 CC1OC(=N)OC1CO       2.04074    1.608140    1.008700   3.9894   69.24 -0.2592  0.0481  0.3072  1187.0920  0.147831 -476.243915 -476.235210 -476.234265 -476.277590  32.276 -1713.099570 -1723.634191 -1733.709476 -1590.841364
112417  gdb_112418                 CC1OC(=O)CC1CO       2.03603    1.477160    0.982880   4.4736   71.36 -0.2593  0.0181  0.2775  1228.9238  0.159147 -460.210973 -460.202004 -460.201060 -460.244803  33.305 -1841.032340 -1852.290479 -1862.959387 -1712.494024
112418  gdb_112419                 CC1OC(=O)NC1CO       2.05212    1.555840    0.996450   5.3436   68.02 -0.2574  0.0480  0.3054  1194.1959  0.148302 -476.273759 -476.264948 -476.264004 -476.307422  32.522 -1731.826949 -1742.295054 -1752.370966 -1609.561213
112419  gdb_112420                 CC1OC(=O)OC1CO       2.07665    1.582100    1.000420   4.2854   64.22 -0.2802  0.0337  0.3139  1172.9007  0.135933 -496.151693 -496.143170 -496.142226 -496.185282  31.131 -1667.500373 -1677.260648 -1686.743564 -1551.925766
112420  gdb_112421                 CCC1CC(=N)OC1C       2.50274    1.201610    0.896240   3.4132   83.54 -0.2514  0.0348  0.2863  1374.0273  0.194723 -404.387424 -404.378023 -404.377079 -404.421643  35.584 -2075.819225 -2089.472566 -2101.920462 -1927.672507
112421  gdb_112422                 CCC1CC(=O)CC1C       2.38132    1.168970    0.890670   3.0024   85.37 -0.2332 -0.0112  0.2220  1403.5193  0.205172 -388.338327 -388.328603 -388.327659 -388.373031  36.803 -2193.614587 -2207.954422 -2220.995314 -2039.394837
112422  gdb_112423                 CCC1CC(=O)CC1O       2.52954    1.176980    0.912980   2.8748   78.70 -0.2350 -0.0121  0.2229  1343.4403  0.181543 -424.265648 -424.256166 -424.255222 -424.300156  35.575 -2011.674627 -2024.388587 -2036.243487 -1870.446824
112423  gdb_112424                 CCC1CC(=O)CN1C       2.03519    1.361320    0.967500   2.5195   82.00 -0.2101 -0.0166  0.1935  1327.5503  0.193337 -404.368800 -404.359109 -404.358165 -404.403798  35.983 -2064.132497 -2077.603860 -2090.051756 -1916.474609
112424  gdb_112425                 CCC1CC(=O)NC1C       2.43439    1.194910    0.884440   3.9730   82.44 -0.2345  0.0385  0.2730  1380.8187  0.195007 -404.411406 -404.401927 -404.400983 -404.445676  35.922 -2090.868146 -2104.472541 -2116.920437 -1942.753431
112425  gdb_112426                 CCC1CC(=O)OC1C       2.52247    1.196450    0.895220   4.5837   78.26 -0.2595  0.0187  0.2782  1353.5292  0.182512 -424.289948 -424.280698 -424.279754 -424.324075  34.650 -2026.923096 -2039.782638 -2051.637538 -1885.456212
112426  gdb_112427                 CCC1NC(=O)CC1C       1.94245    1.453230    0.926150   3.9727   82.60 -0.2346  0.0385  0.2732  1337.7249  0.195068 -404.411611 -404.402149 -404.401205 -404.445840  35.915 -2090.996785 -2104.611848 -2117.059744 -1942.856343
112427  gdb_112428                 CCC1NC(=O)CC1O       2.03510    1.440830    0.936340   3.1084   75.67 -0.2382  0.0340  0.2722  1283.8519  0.171298 -440.336078 -440.326761 -440.325817 -440.370326  34.833 -1907.265915 -1919.194233 -1930.456137 -1772.252333
112428  gdb_112429                 CCC1NC(=O)NC1C       2.42404    1.268690    0.924820   4.2003   79.11 -0.2425  0.0613  0.3038  1324.5308  0.184223 -420.471787 -420.462577 -420.461633 -420.505607  35.106 -1980.153595 -1993.037610 -2004.892510 -1838.133876
112429  gdb_112430                 CCC1NC(=O)OC1C       2.05861    1.490310    0.974060   5.1065   75.16 -0.2570  0.0521  0.3091  1264.9620  0.171628 -440.352125 -440.343038 -440.342094 -440.386052  33.967 -1917.335552 -1929.408197 -1940.670101 -1782.120540
112430  gdb_112431                 CCC1OC(=N)CC1C       1.91691    1.534180    0.952320   3.2962   83.60 -0.2519  0.0344  0.2864  1317.6707  0.194661 -404.388149 -404.378721 -404.377777 -404.422374  35.632 -2076.274169 -2089.910567 -2102.358463 -1928.131217
112431  gdb_112432                 CCC1OC(=N)CC1O       2.00862    1.516650    0.961080   2.6424   76.60 -0.2557  0.0290  0.2848  1265.3533  0.170921 -440.311464 -440.302198 -440.301253 -440.345699  34.517 -1891.820408 -1903.780730 -1915.042006 -1756.798669
112432  gdb_112433                 CCC1OC(=N)OC1C       2.42905    1.342420    0.959910   4.4290   76.73 -0.2496  0.0581  0.3077  1281.9106  0.170916 -440.322686 -440.313572 -440.312628 -440.356751  33.862 -1898.862314 -1910.918017 -1922.179921 -1763.733899
112433  gdb_112434                 CCC1OC(=O)CC1C       1.92136    1.535750    0.952420   4.4142   78.45 -0.2601  0.0183  0.2784  1297.4153  0.182600 -424.290556 -424.281317 -424.280373 -424.324636  34.621 -2027.304621 -2040.171066 -2052.025966 -1885.808245
112434  gdb_112435                 CCC1OC(=O)CC1O       2.01191    1.520110    0.961910   4.0443   71.58 -0.2610  0.0130  0.2740  1244.5174  0.158775 -460.213774 -460.204679 -460.203735 -460.247873  33.554 -1842.789993 -1853.969065 -1864.637973 -1714.420476
112435  gdb_112436                 CCC1OC(=O)NC1C       2.36752    1.341010    0.956350   4.9401   75.28 -0.2586  0.0541  0.3128  1281.8806  0.171621 -440.352803 -440.343718 -440.342773 -440.386705  33.932 -1917.761003 -1929.834904 -1941.096180 -1782.530303
112436  gdb_112437                 CCC1OC(=O)OC1C       2.42849    1.344840    0.958950   5.3258   71.58 -0.2850  0.0441  0.3291  1262.0682  0.158996 -460.230948 -460.222014 -460.221070 -460.264941  32.711 -1853.566832 -1864.846934 -1875.515842 -1725.130800
112437  gdb_112438                 CCN1CC(=O)CC1C       2.21831    1.279870    0.961000   2.6256   82.55 -0.2098 -0.0166  0.1932  1334.5602  0.193090 -404.371313 -404.361591 -404.360647 -404.406644  36.097 -2065.709427 -2079.161338 -2091.609234 -1918.260500
112438  gdb_112439                 CN1CC(=O)CC1CO       2.40908    1.320010    0.983730   3.0937   75.90 -0.2388 -0.0205  0.2183  1242.8911  0.170625 -440.300405 -440.291383 -440.290439 -440.334362  33.862 -1884.880786 -1896.994220 -1908.256124 -1749.684600
112439  gdb_112440                 COC1CC(=N)OC1C       2.69089    1.244080    0.937580   2.8630   77.15 -0.2553  0.0298  0.2852  1289.4981  0.170502 -440.302421 -440.293115 -440.292171 -440.336803  34.096 -1886.145844 -1898.081066 -1909.342970 -1751.216349
112440  gdb_112441                 COC1CC(=O)CC1C       2.54755    1.211930    0.933240   2.5427   78.91 -0.2362 -0.0162  0.2200  1316.4162  0.181171 -424.254553 -424.245029 -424.244085 -424.289173  35.214 -2004.712415 -2017.400019 -2029.254919 -1863.554893
112441  gdb_112442                 COC1CC(=O)CC1O       3.20505    1.123820    0.957250   4.2009   71.88 -0.2388 -0.0163  0.2225  1262.5014  0.158069 -460.183226 -460.174166 -460.173222 -460.217456  33.516 -1823.620848 -1834.821883 -1845.490791 -1695.333535
112442  gdb_112443                 COC1CC(=O)NC1C       2.62156    1.235620    0.925600   3.3298   76.11 -0.2374  0.0348  0.2722  1295.2950  0.170819 -440.327388 -440.318012 -440.317068 -440.361821  34.426 -1901.812862 -1913.704157 -1924.966061 -1766.915369
112443  gdb_112444                 COC1CC(=O)OC1C       2.71367    1.238560    0.936630   4.2501   71.95 -0.2585  0.0136  0.2721  1269.0331  0.158320 -460.204801 -460.195651 -460.194707 -460.239081  33.152 -1837.159354 -1848.303914 -1858.972822 -1708.903417
112444  gdb_112445                 COC1OC(=N)CC1C       2.10767    1.560150    1.011010   2.9282   77.02 -0.2610  0.0308  0.2917  1230.9710  0.170914 -440.313375 -440.304176 -440.303232 -440.347508  33.873 -1893.019578 -1905.021943 -1916.283847 -1757.933833
112445  gdb_112446                 COC1OC(=N)CC1O       2.20822    1.542490    1.022410   3.0068   69.67 -0.2627  0.0225  0.2853  1178.0417  0.147605 -476.237881 -476.229084 -476.228140 -476.271700  32.412 -1709.313181 -1719.790071 -1729.865983 -1587.145336
112446  gdb_112447                 COC1OC(=N)OC1C       2.23169    1.585290    1.039970   4.5223   70.23 -0.2532  0.0549  0.3081  1175.8571  0.147110 -476.245938 -476.237047 -476.236103 -476.279926  32.135 -1714.369021 -1724.786925 -1734.862837 -1592.307225
112447  gdb_112448                 COC1OC(=O)CC1C       2.11282    1.563120    1.012220   3.7431   71.90 -0.2633  0.0139  0.2772  1209.8885  0.158773 -460.215608 -460.206571 -460.205627 -460.249633  32.920 -1843.940844 -1855.156312 -1865.825220 -1715.524892
112448  gdb_112449                 COC1OC(=O)CC1O       2.15012    1.578140    1.025980   3.2442   65.07 -0.2626  0.0092  0.2718  1158.0732  0.134912 -496.133372 -496.124530 -496.123586 -496.167242  31.831 -1656.003781 -1665.563881 -1675.046797 -1540.605504
112449  gdb_112450                 COC1OC(=O)NC1C       2.21889    1.562940    1.020580   4.3517   68.94 -0.2604  0.0518  0.3122  1183.2062  0.147653 -476.275867 -476.266915 -476.265971 -476.309798  32.404 -1733.149738 -1743.529364 -1753.605276 -1611.052174
112450  gdb_112451                 COC1OC(=O)OC1C       2.25316    1.580700    1.040660   5.0211   65.20 -0.2859  0.0410  0.3269  1155.5923  0.135273 -496.154319 -496.145640 -496.144695 -496.188159  30.944 -1669.148212 -1678.810596 -1688.292884 -1553.731109
112451  gdb_112452                 OCC1CC(=O)CC1O       2.55592    1.191920    0.920140   3.6379   71.55 -0.2348 -0.0115  0.2232  1280.3191  0.158133 -460.186666 -460.177411 -460.176467 -460.220979  34.289 -1825.779479 -1836.858150 -1847.527058 -1697.544249
112452  gdb_112453                 OCC1NC(=O)CC1O       2.04011    1.492710    0.954220   3.7220   68.38 -0.2369  0.0330  0.2699  1215.7335  0.147971 -476.257652 -476.248586 -476.247642 -476.291692  33.453 -1721.719661 -1732.027751 -1742.103663 -1599.690496
112453  gdb_112454                 OCC1OC(=N)CC1O       2.40105    1.357640    0.986220   2.6444   69.55 -0.2595  0.0245  0.2841  1207.8317  0.147692 -476.234438 -476.225571 -476.224627 -476.268258  32.944 -1707.152667 -1717.585632 -1727.661544 -1584.985450
112454  gdb_112455                 OCC1OC(=O)CC1O       2.39940    1.360940    0.982480   4.3041   64.62 -0.2675  0.0083  0.2758  1190.3123  0.135530 -496.136757 -496.128067 -496.127123 -496.170462  31.968 -1658.127899 -1667.783380 -1677.266296 -1542.626082
112455  gdb_112456                CCC1CC(=O)CC=C1       3.14983    1.041330    0.837070   2.8313   85.32 -0.2354 -0.0104  0.2249  1423.0586  0.182660 -387.132877 -387.123801 -387.122857 -387.167180  34.134 -2065.035483 -2078.004839 -2089.859739 -1923.935064
112456  gdb_112457                CCC1CC(=O)NC=C1       3.42867    1.032840    0.828790   3.0681   82.61 -0.2163 -0.0032  0.2131  1402.7828  0.172249 -403.207952 -403.199121 -403.198177 -403.241686  33.484 -1963.541549 -1975.775465 -1987.037369 -1828.461452
112457  gdb_112458                CCC1CC(=O)OC=N1       3.66537    1.066120    0.867830   2.3649   73.97 -0.2771 -0.0280  0.2491  1325.2169  0.147935 -439.140970 -439.132508 -439.131564 -439.174485  31.207 -1785.176509 -1795.864242 -1805.940154 -1663.073925
112458  gdb_112459                CCC1NC(=O)CC=C1       2.51896    1.285930    0.908450   3.7714   82.49 -0.2375  0.0134  0.2509  1316.1576  0.172184 -403.204743 -403.195834 -403.194890 -403.239030  33.354 -1961.527873 -1973.712843 -1984.974747 -1826.794788
112459  gdb_112460                CCC1NC(=O)NC=C1       2.57749    1.328120    0.950790   3.3111   78.49 -0.2111  0.0145  0.2256  1258.2208  0.161113 -419.270818 -419.261951 -419.261007 -419.305024  33.155 -1854.386359 -1865.708504 -1876.377412 -1725.979820
112460  gdb_112461                CCC1OC(=N)CC=C1       2.47133    1.363500    0.961300   3.2029   83.11 -0.2495  0.0108  0.2603  1274.7641  0.171252 -403.175351 -403.166274 -403.165330 -403.210905  33.352 -1943.084129 -1955.163677 -1966.425581 -1809.146098
112461  gdb_112462                CCC1OC(=O)CC=C1       2.48543    1.368700    0.949890   4.1106   78.40 -0.2596  0.0045  0.2641  1262.0709  0.159056 -423.078073 -423.069197 -423.068253 -423.112939  32.437 -1894.312247 -1905.629371 -1916.298279 -1766.680053
112462  gdb_112463                CCC1OC(=O)NC=C1       2.45436    1.476690    1.031480   4.2591   74.37 -0.2255  0.0010  0.2265  1179.4818  0.148449 -439.144702 -439.136121 -439.135177 -439.178489  31.854 -1787.518372 -1798.131432 -1808.207344 -1665.586471
112463  gdb_112464                COC1CC(=O)CC=C1       3.19473    1.098470    0.869900   2.8168   78.77 -0.2430 -0.0166  0.2265  1339.8537  0.158665 -423.047004 -423.038147 -423.037203 -423.081186  32.532 -1874.816169 -1886.145217 -1896.814125 -1746.754760
112464  gdb_112465                COC1CC(=O)NC=C1       2.82406    1.292490    1.052670   3.8361   75.78 -0.2252 -0.0129  0.2123  1182.5825  0.148495 -439.122881 -439.114364 -439.113419 -439.156471  31.636 -1773.825498 -1784.478719 -1794.554003 -1651.769978
112465  gdb_112466                COC1OC(=N)CC=C1       2.44381    1.511210    1.072590   2.5751   75.36 -0.2526 -0.0018  0.2508  1156.2951  0.147609 -439.095553 -439.086844 -439.085900 -439.130198  31.559 -1756.676933 -1767.209671 -1777.285583 -1635.283434
112466  gdb_112467                COC1OC(=O)CC=C1       2.50358    1.479930    1.030700   3.3286   71.03 -0.2634 -0.0048  0.2586  1161.1419  0.135390 -458.997836 -458.989277 -458.988333 -459.032210  30.663 -1707.629574 -1717.367886 -1726.850802 -1592.803585
112467  gdb_112468                COC1OC(=O)NC=C1       2.59368    1.526300    1.068040   3.4749   68.16 -0.2338 -0.0047  0.2291  1112.6963  0.124843 -475.066978 -475.058715 -475.057771 -475.100439  30.019 -1602.412630 -1611.447505 -1620.337425 -1493.391099
112468  gdb_112469                OCC1CC(=O)CC=C1       3.23916    1.052700    0.844130   3.3747   78.00 -0.2367 -0.0114  0.2254  1351.8213  0.159247 -423.054838 -423.046018 -423.045074 -423.088787  32.820 -1879.732075 -1891.084340 -1901.753248 -1751.524456
112469  gdb_112470                OCC1CC(=O)NC=C1       3.53898    1.043360    0.835120   3.1001   75.44 -0.2155 -0.0025  0.2130  1331.8846  0.148833 -439.129759 -439.121164 -439.120220 -439.163256  32.161 -1778.141505 -1788.745780 -1798.821692 -1656.027626
112470  gdb_112471                OCC1CC(=O)NC=N1       3.73241    1.073470    0.862170   2.4290   71.41 -0.2568 -0.0303  0.2264  1279.1636  0.137987 -455.193823 -455.185740 -455.184796 -455.226828  30.362 -1669.738071 -1679.774450 -1689.257366 -1553.692831
112471  gdb_112472                OCC1CC(=O)OC=N1       3.80341    1.078710    0.874410   1.3430   66.86 -0.2697 -0.0372  0.2325  1252.9548  0.125061 -475.064435 -475.056474 -475.055530 -475.097437  29.405 -1600.816875 -1610.041257 -1618.931177 -1491.507317
112472  gdb_112473                OCC1NC(=O)CC=C1       2.55996    1.316850    0.916360   4.4379   75.16 -0.2351  0.0095  0.2446  1250.3989  0.148739 -439.127549 -439.118887 -439.117943 -439.161517  32.016 -1776.754710 -1787.316942 -1797.392854 -1654.936388
112473  gdb_112474                OCC1NC(=O)NC=C1       2.63959    1.348890    0.951400   4.0070   71.38 -0.2113  0.0105  0.2219  1199.1454  0.137649 -455.193627 -455.184939 -455.183995 -455.227901  31.851 -1669.615079 -1679.271815 -1688.754731 -1554.366148
112474  gdb_112475                OCC1OC(=N)CC=C1       2.45992    1.410820    0.987020   2.5132   75.54 -0.2553  0.0008  0.2561  1199.3333  0.148243 -439.097804 -439.089204 -439.088260 -439.132489  31.733 -1758.089455 -1768.690592 -1778.766504 -1636.721057
112475  gdb_112476                OCC1OC(=O)CC=C1       2.49446    1.407020    0.964970   3.9916   70.92 -0.2635 -0.0054  0.2581  1193.0043  0.136032 -459.000643 -458.992224 -458.991280 -459.034974  30.791 -1709.390992 -1719.217155 -1728.700071 -1594.538020
112476  gdb_112477                OCC1OC(=O)NC=C1       2.48269    1.508720    1.041770   4.4704   67.13 -0.2325 -0.0102  0.2223  1117.2285  0.125393 -475.067354 -475.059212 -475.058268 -475.100696  30.235 -1602.648573 -1611.759377 -1620.649297 -1493.552369
112477  gdb_112478                 CCC1NC(=NC)C1O       2.40990    1.130500    0.886650   2.5842   82.42 -0.2295  0.0279  0.2575  1413.4855  0.180851 -420.397869 -420.387349 -420.386404 -420.433902  37.354 -1933.769385 -1945.831363 -1957.685635 -1793.138343
112478  gdb_112479                 CCC1OC(=NC)C1C       2.38538    1.131830    0.849040   2.2699   86.06 -0.2430  0.0349  0.2780  1467.5572  0.192542 -404.359924 -404.349431 -404.348487 -404.395967  37.189 -2058.562727 -2071.530828 -2083.978724 -1911.560586
112479  gdb_112480                 CCC1OC(=NC)C1N       2.35126    1.153250    0.863700   1.1369   82.42 -0.2392  0.0257  0.2649  1431.4484  0.181764 -420.403614 -420.393201 -420.392257 -420.439578  36.777 -1937.374424 -1949.503546 -1961.358446 -1796.700084
112480  gdb_112481                 CCC1OC(=NC)C1O       2.41329    1.163090    0.885400   0.9467   78.72 -0.2550  0.0181  0.2731  1391.8769  0.168716 -440.282602 -440.272218 -440.271274 -440.318721  36.068 -1873.709244 -1884.968010 -1896.229914 -1739.869731
112481  gdb_112482                 CN=C1NC(CO)C1O       2.58694    1.091590    0.845880   2.0735   75.52 -0.2326  0.0148  0.2474  1390.2713  0.157566 -456.317704 -456.307435 -456.306490 -456.353539  36.036 -1747.131893 -1757.573643 -1768.241923 -1619.491542
112482  gdb_112483                 CN=C1OC(CO)C1C       2.36138    1.161700    0.862410   1.0085   78.56 -0.2505  0.0260  0.2765  1395.2367  0.169485 -440.280549 -440.270464 -440.269520 -440.316210  35.620 -1872.420968 -1883.867359 -1895.129263 -1738.294056
112483  gdb_112484                 CN=C1OC(CO)C1N       2.32555    1.188040    0.879200   1.1267   74.93 -0.2449  0.0166  0.2615  1357.5690  0.158612 -456.324083 -456.314045 -456.313101 -456.359736  35.257 -1751.134773 -1761.721477 -1772.390385 -1623.380216
112484  gdb_112485                 CN=C1OC(CO)C1O       2.42071    1.184490    0.895090   1.0919   71.27 -0.2590  0.0095  0.2685  1324.7522  0.145632 -476.202726 -476.192748 -476.191804 -476.238459  34.515 -1687.253102 -1696.988904 -1707.064816 -1566.286309
112485  gdb_112486                CCC1OC(C=C1)=NC       3.76994    0.969690    0.818180   3.4437   87.87 -0.2295 -0.0287  0.2008  1471.1668  0.170317 -403.174081 -403.164750 -403.163806 -403.208546  34.002 -1942.287192 -1954.207353 -1965.469257 -1807.665804
112486  gdb_112487                CN=C1OC(CO)C=C1       2.71287    1.212040    0.882630   1.6686   79.57 -0.2377 -0.0327  0.2050  1310.1956  0.147196 -439.100639 -439.091588 -439.090644 -439.135745  32.381 -1759.868443 -1770.186574 -1780.262486 -1638.764226
112487  gdb_112488                COC1OC(C=C1)=NC       2.94329    1.190530    0.892100   2.2523   80.11 -0.2436 -0.0332  0.2104  1315.9216  0.146558 -439.097065 -439.087894 -439.086950 -439.131985  32.252 -1757.625726 -1767.868556 -1777.944468 -1636.404793
112488  gdb_112489                CCC1CC(C#C)C1=O       3.46256    0.968140    0.850200   2.6467   83.45 -0.2371 -0.0250  0.2121  1414.6700  0.156724 -385.870779 -385.861189 -385.860245 -385.905728  35.085 -1900.909249 -1911.778960 -1922.447868 -1773.585163
112489  gdb_112490                CCC1CC(C#N)C1=O       3.44048    0.972340    0.854140   5.2808   78.16 -0.2633 -0.0446  0.2187  1384.6357  0.146511 -401.977134 -401.967923 -401.966979 -402.011926  32.957 -1819.043797 -1829.262154 -1839.338066 -1697.998566
112490  gdb_112491                CCC1NC(C#C)C1=O       2.79463    1.037470    0.874680   2.5523   80.25 -0.2421 -0.0312  0.2109  1384.1073  0.145121 -401.907562 -401.898079 -401.897135 -401.942561  34.418 -1775.386741 -1785.434415 -1795.510327 -1654.471404
112491  gdb_112492                CCC1NC(C#N)C1=O       2.76168    1.049860    0.881030   5.3993   74.96 -0.2689 -0.0511  0.2178  1352.0026  0.134836 -418.012828 -418.003713 -418.002769 -418.047617  32.367 -1692.837932 -1702.227349 -1711.710265 -1578.168192
112492  gdb_112493                CCC1OC(C#C)C1=O       2.37864    1.191200    0.964980   1.0793   76.11 -0.2514 -0.0392  0.2122  1286.9364  0.132575 -421.788363 -421.779019 -421.778075 -421.823282  33.428 -1712.859234 -1722.105579 -1731.588495 -1598.631261
112493  gdb_112494                CCC1OC(C#N)C1=O       2.36041    1.208890    0.972140   3.8993   70.99 -0.2807 -0.0603  0.2204  1256.6439  0.122206 -437.891502 -437.882523 -437.881579 -437.926188  31.420 -1628.975713 -1637.561919 -1646.451839 -1520.978905
112494  gdb_112495                CCN1CC(C#C)C1=O       2.84120    1.045590    0.918840   3.6890   81.16 -0.2431  0.0257  0.2688  1351.2712  0.146050 -401.939566 -401.930051 -401.929107 -401.974821  33.866 -1795.469539 -1805.497133 -1815.573045 -1674.714844
112495  gdb_112496                CCN1CC(C#N)C1=O       2.83979    1.052780    0.920770   5.8186   75.95 -0.2660  0.0054  0.2714  1322.4017  0.135837 -418.045589 -418.036460 -418.035516 -418.080616  31.750 -1713.395754 -1722.776386 -1732.259302 -1598.875362
112496  gdb_112497        C[NH2+]C1C[C-](C#N)C1=O       3.60127    1.001400    0.854370  13.0925   82.73 -0.1760 -0.0150  0.1609  1340.2443  0.137545 -417.968277 -417.959526 -417.958582 -418.002296  31.527 -1664.881778 -1674.499609 -1683.982525 -1549.728857
112497  gdb_112498                COC1CC(C#C)C1=O       3.67921    0.993380    0.866980   2.2715   77.11 -0.2302 -0.0332  0.1970  1348.1670  0.132706 -421.781125 -421.771745 -421.770801 -421.815846  33.529 -1708.317324 -1717.541079 -1727.023995 -1593.965104
112498  gdb_112499                OCC1CC(C#C)C1=O       3.45044    1.005240    0.880390   2.8672   75.89 -0.2481 -0.0369  0.2112  1322.5221  0.133911 -421.793284 -421.784227 -421.783283 -421.827601  33.230 -1715.947206 -1725.373646 -1734.856562 -1601.341472
112499  gdb_112500                OCC1CC(C#N)C1=O       3.44286    1.005130    0.881540   4.1240   70.72 -0.2732 -0.0560  0.2172  1296.5101  0.123565 -437.898709 -437.889986 -437.889041 -437.932930  31.211 -1633.498171 -1642.245019 -1651.134311 -1525.209570
112500  gdb_112501                OCC1NC(C#C)C1=O       2.50336    1.143370    0.937040   2.3945   72.54 -0.2467 -0.0400  0.2067  1267.4067  0.122315 -437.828553 -437.819514 -437.818570 -437.863310  32.635 -1589.474649 -1598.023205 -1606.913125 -1481.522394
112501  gdb_112502                OCC1NC(C#N)C1=O       2.53092    1.138640    0.932070   4.2797   67.48 -0.2697 -0.0596  0.2101  1246.7842  0.111924 -453.933035 -453.924339 -453.923395 -453.967533  30.683 -1506.433873 -1514.308484 -1522.605408 -1404.696467
112502  gdb_112503                OCC1OC(C#C)C1=O       2.28229    1.272070    1.001260   1.3349   68.72 -0.2561 -0.0478  0.2083  1199.0504  0.109524 -457.708510 -457.699583 -457.698639 -457.743091  31.784 -1526.417525 -1534.147808 -1542.444732 -1425.092392
112503  gdb_112504                OCC1OC(C#N)C1=O       2.31566    1.259880    0.994810   2.7810   63.78 -0.2801 -0.0688  0.2113  1181.6123  0.098985 -473.810796 -473.802170 -473.801226 -473.845254  29.903 -1441.998739 -1449.028723 -1456.732651 -1346.973796
112504  gdb_112505                 CC1C(CO)CC1C#C       2.08672    1.234500    1.096600   1.0180   84.07 -0.2504  0.0478  0.2982  1266.5807  0.180727 -387.042262 -387.032287 -387.031343 -387.076963  37.300 -2008.173755 -2020.578980 -2032.433880 -1867.323084
112505  gdb_112506                 CC1C(CO)CC1C#N       2.11468    1.243470    1.106670   3.1384   78.76 -0.2714  0.0295  0.3009  1236.4905  0.170504 -403.151635 -403.142020 -403.141075 -403.186248  35.150 -1928.202125 -1939.944074 -1951.205350 -1793.673608
112506  gdb_112507                 CC1C(CO)NC1C#N       2.98244    1.022910    0.899730   3.3628   75.86 -0.2539  0.0098  0.2637  1334.0334  0.159586 -419.192189 -419.182805 -419.181861 -419.227004  34.147 -1805.045954 -1816.043676 -1826.712584 -1677.021568
112507  gdb_112508                 CC1C(CO)OC1C#C       2.20307    1.270200    1.088530   2.6350   76.68 -0.2509  0.0149  0.2658  1222.7074  0.157289 -422.967634 -422.958055 -422.957111 -423.002376  35.217 -1825.010780 -1835.886766 -1846.555674 -1697.300776
112508  gdb_112509                 CC1C(CO)OC1C#N       2.25095    1.259380    1.086880   3.8410   71.52 -0.2677 -0.0060  0.2617  1201.5349  0.146836 -439.072990 -439.063722 -439.062778 -439.107650  33.293 -1742.518447 -1752.700408 -1762.776320 -1621.134361
112509  gdb_112510                 CCC1CC(C#C)C1C       3.32427    0.925430    0.822090   0.8406   92.33 -0.2521  0.0511  0.3033  1509.9838  0.204050 -351.122827 -351.112592 -351.111647 -351.157914  38.626 -2195.062250 -2209.082056 -2222.122321 -2041.338860
112510  gdb_112511                 CCC1CC(C#C)C1O       2.17771    1.204750    1.114520   1.3191   83.96 -0.2495  0.0375  0.2870  1273.9262  0.180945 -387.050742 -387.040969 -387.040025 -387.085257  36.977 -2013.495031 -2026.027013 -2037.881913 -1872.527644
112511  gdb_112512                 CCC1CC(C#N)C1C       2.11014    1.208110    1.084560   4.0023   85.89 -0.2939  0.0315  0.3254  1306.1594  0.193955 -367.230899 -367.221072 -367.220128 -367.265675  36.419 -2114.274231 -2127.660881 -2140.108777 -1966.733060
112512  gdb_112513                 CCC1CC(C#N)C1O       3.60645    0.942770    0.850100   3.6422   80.30 -0.2770  0.0211  0.2981  1415.5236  0.170398 -403.158602 -403.149027 -403.148083 -403.193308  35.103 -1932.573980 -1944.341029 -1955.602933 -1798.103822
112513  gdb_112514                 CCC1CC(C#N)N1C       2.99295    0.981420    0.863700   4.5206   84.63 -0.2378  0.0179  0.2557  1432.4437  0.181915 -383.269158 -383.259366 -383.258422 -383.304175  35.648 -1989.677927 -2002.197359 -2014.052259 -1848.665359
112514  gdb_112515                 CCC1NC(C#N)C1C       3.17662    0.978030    0.862470   4.6021   83.58 -0.2492  0.0183  0.2676  1424.8483  0.182568 -383.271688 -383.261958 -383.261013 -383.306497  35.734 -1991.265525 -2003.823862 -2015.678135 -1850.122435
112515  gdb_112516                 CCC1NC(C#N)C1N       3.22569    0.987690    0.874560   3.8208   80.42 -0.2483  0.0153  0.2636  1393.4649  0.171808 -399.317808 -399.308195 -399.307251 -399.352640  35.250 -1871.602068 -1883.344644 -1894.606548 -1736.850786
112516  gdb_112517                 CCC1NC(C#N)C1O       3.20249    0.998420    0.887700   4.6710   76.76 -0.2578  0.0118  0.2697  1367.2878  0.158985 -419.196593 -419.187098 -419.186154 -419.231547  34.431 -1807.809503 -1818.737573 -1829.406481 -1679.872341
112517  gdb_112518                 CCC1OC(C#C)C1C       2.28561    1.192400    1.043540   1.7987   84.20 -0.2506  0.0249  0.2755  1309.0662  0.180120 -387.046034 -387.035968 -387.035024 -387.081675  36.930 -2010.540719 -2022.888841 -2034.743741 -1870.279907
112518  gdb_112519                 CCC1OC(C#C)C1O       2.29674    1.238010    1.110250   0.7239   77.01 -0.2590  0.0127  0.2717  1229.7073  0.156771 -422.973434 -422.963784 -422.962840 -423.008275  35.425 -1828.650332 -1839.481765 -1850.150673 -1701.002451
112519  gdb_112520                 CCC1OC(C#N)C1C       2.28656    1.207760    1.057990   4.1359   78.92 -0.2739  0.0038  0.2777  1276.4157  0.169824 -403.152391 -403.142692 -403.141748 -403.187656  34.900 -1928.676522 -1940.365760 -1951.627664 -1794.557141
112520  gdb_112521                 CCC1OC(C#N)C1N       2.26557    1.240590    1.098640   3.2939   75.54 -0.2569  0.0006  0.2575  1232.0299  0.159049 -419.199079 -419.189555 -419.188611 -419.233918  34.464 -1809.369491 -1820.279362 -1830.948270 -1681.360165
112521  gdb_112522                 CCC1OC(C#N)C1O       2.64265    1.141390    1.023370   4.0982   72.71 -0.2782 -0.0040  0.2742  1256.2029  0.145967 -439.076279 -439.066738 -439.065794 -439.111840  33.714 -1744.582324 -1754.592975 -1764.668887 -1623.763624
112522  gdb_112523                 CCN1CC(C#N)C1C       2.87316    1.038700    0.891660   4.4409   84.75 -0.2304  0.0299  0.2603  1399.1553  0.181789 -383.272058 -383.262245 -383.261301 -383.307045  35.585 -1991.497703 -2004.003957 -2015.858857 -1850.466310
112523  gdb_112524                 CN1C(CO)CC1C#N       2.82739    1.024750    0.917660   3.2180   77.02 -0.2440  0.0109  0.2548  1335.7521  0.158750 -419.190683 -419.181175 -419.180230 -419.225714  34.186 -1804.100925 -1815.020837 -1825.689117 -1676.212081
112524  gdb_112525                 COC1CC(C#C)C1C       3.50806    0.967950    0.863760   1.3071   85.80 -0.2465  0.0502  0.2968  1415.5436  0.180139 -387.039808 -387.029772 -387.028828 -387.074791  36.988 -2006.633847 -2019.000795 -2030.855695 -1865.960135
112525  gdb_112526                 COC1CC(C#C)C1O       2.11049    1.363190    1.233350   2.5227   77.51 -0.2420  0.0469  0.2889  1165.5603  0.156795 -422.966018 -422.956386 -422.955442 -423.000545  35.484 -1823.996726 -1834.839454 -1845.508362 -1696.151807
112526  gdb_112527                 COC1CC(C#N)C1C       3.81770    0.967300    0.862320   4.7264   80.23 -0.2631  0.0298  0.2929  1376.8767  0.170019 -403.148550 -403.138903 -403.137959 -403.183276  34.832 -1926.266260 -1937.988128 -1949.250032 -1791.808651
112527  gdb_112528                 COC1CC(C#N)C1N       3.67163    1.017160    0.902790   3.9022   76.97 -0.2446  0.0261  0.2707  1317.6527  0.159316 -419.194845 -419.185383 -419.184439 -419.229482  34.323 -1806.712618 -1817.661395 -1828.330303 -1678.576535
112528  gdb_112529                 COC1CC(C#N)C1O       2.10769    1.394470    1.255020   4.9670   72.42 -0.2669  0.0294  0.2963  1131.8870  0.146789 -439.074855 -439.065688 -439.064744 -439.109080  33.180 -1743.688751 -1753.934091 -1764.010003 -1622.031699
112529  gdb_112530                 NC1C(CO)NC1C#N       2.91994    1.051160    0.928980   3.0106   72.59 -0.2520  0.0073  0.2594  1291.9965  0.148826 -435.238316 -435.229036 -435.228092 -435.273381  33.684 -1685.386890 -1695.560693 -1705.636605 -1563.896755
112530  gdb_112531                 NC1C(CO)OC1C#N       2.25925    1.283980    1.119140   3.5750   68.20 -0.2613 -0.0093  0.2520  1162.1988  0.136048 -455.119424 -455.110330 -455.109386 -455.153794  32.851 -1623.052029 -1632.453996 -1641.936912 -1507.863339
112531  gdb_112532                 OCC1CC(C#C)C1O       2.20931    1.224590    1.128540   1.3019   76.84 -0.2526  0.0344  0.2871  1209.5879  0.157464 -422.970957 -422.961376 -422.960431 -423.005396  35.719 -1827.095992 -1837.970723 -1848.639004 -1699.195853
112532  gdb_112533                 OCC1CC(C#N)C1O       3.65191    0.950600    0.856630   3.3352   72.99 -0.2703  0.0188  0.2890  1348.9011  0.147004 -439.078625 -439.069258 -439.068313 -439.113231  33.820 -1746.054460 -1756.174298 -1766.249582 -1624.636489
112533  gdb_112534                 OCC1NC(C#C)C1O       2.28440    1.249960    1.117920   2.4957   73.27 -0.2390  0.0185  0.2575  1185.4547  0.146580 -439.011800 -439.002510 -439.001565 -439.046372  34.544 -1704.121171 -1714.289327 -1724.364612 -1582.681864
112534  gdb_112535                 OCC1NC(C#N)C1O       2.32143    1.238550    1.102530   3.9674   68.15 -0.2566  0.0010  0.2576  1171.6520  0.136099 -455.117102 -455.108084 -455.107139 -455.151647  32.704 -1621.594953 -1631.044611 -1640.526899 -1506.516077
112535  gdb_112536                 OCC1OC(C#C)C1O       2.27657    1.294020    1.139810   2.1267   69.63 -0.2552  0.0022  0.2574  1153.8691  0.133777 -458.894366 -458.885144 -458.884199 -458.928789  33.766 -1642.701218 -1652.023492 -1661.505780 -1527.905976
112536  gdb_112537                 OCC1OC(C#N)C1O       2.45280    1.226160    1.084310   4.2476   65.12 -0.2676 -0.0123  0.2554  1163.3893  0.123028 -474.996533 -474.987445 -474.986500 -475.031411  32.109 -1558.207758 -1566.724938 -1575.614231 -1450.075408
112537  gdb_112538               CC1(C)CC(CO)C1=O       2.90281    1.097590    0.996950   3.4026   79.16 -0.2419 -0.0272  0.2147  1312.0860  0.180520 -424.241754 -424.231764 -424.230819 -424.276599  36.872 -1996.680927 -2009.076113 -2020.930385 -1855.664595
112538  gdb_112539               CC1(C)NC(CO)C1=O       2.54349    1.156120    1.002010   2.9091   76.17 -0.2419 -0.0284  0.2135  1290.1776  0.168900 -440.283090 -440.273110 -440.272166 -440.318216  36.363 -1874.015468 -1885.527748 -1896.789652 -1739.552839
112539  gdb_112540               CC1(C)OC(CO)C1=O       2.52287    1.195470    1.023860   2.0811   72.61 -0.2507 -0.0347  0.2160  1256.2691  0.155869 -460.166579 -460.156615 -460.155671 -460.201689  35.766 -1813.174705 -1823.808473 -1834.477381 -1685.439601
112540  gdb_112541               CC1(O)CC(CO)C1=O       2.97724    1.099360    0.990870   2.7026   72.22 -0.2390 -0.0375  0.2016  1271.7464  0.156714 -460.165179 -460.155430 -460.154486 -460.199918  35.780 -1812.296193 -1823.064875 -1833.733783 -1684.328282
112541  gdb_112542               CCC1CC(C)(C)C1=O       2.67273    1.041610    0.927740   2.5463   86.70 -0.2292 -0.0138  0.2155  1439.7861  0.203088 -388.318161 -388.307546 -388.306601 -388.353992  38.817 -2180.960240 -2194.740965 -2207.781230 -2027.447694
112542  gdb_112543               CCC1CC(C)(O)C1=O       2.98687    1.064150    0.962300   2.1401   79.36 -0.2432 -0.0267  0.2164  1352.5111  0.179502 -424.244030 -424.233691 -424.232747 -424.279340  37.660 -1998.109138 -2010.285322 -2022.140222 -1857.384597
112543  gdb_112544               CCC1NC(C)(C)C1=O       2.60593    1.094640    0.963240   2.4385   83.63 -0.2363 -0.0198  0.2165  1387.7105  0.191597 -404.361524 -404.351037 -404.350093 -404.397073  38.248 -2059.566742 -2072.538608 -2084.986504 -1912.254611
112544  gdb_112545               CCC1OC(C)(C)C1=O       2.53647    1.155560    1.001010   1.1211   79.97 -0.2451 -0.0259  0.2192  1336.0160  0.178847 -424.246077 -424.235667 -424.234723 -424.281613  37.436 -1999.393649 -2011.525280 -2023.380180 -1858.810925
112545  gdb_112546               CCN1CC(C1=O)(C)C       2.71406    1.092350    0.992030   3.4302   84.68 -0.2378  0.0414  0.2792  1369.8284  0.192563 -404.389013 -404.378569 -404.377625 -404.424786  37.563 -2076.816337 -2089.815186 -2102.263082 -1929.644768
112546  gdb_112547               CCN1CC(C)(O)C1=O       2.77771    1.106360    1.001090   2.5530   77.50 -0.2377  0.0298  0.2675  1318.3336  0.168831 -440.313366 -440.303113 -440.302169 -440.348997  36.481 -1893.013930 -1904.354901 -1915.616805 -1758.868194
112547  gdb_112548               COC1CC(C)(C)C1=O       2.90989    1.101930    0.999340   2.0932   80.01 -0.2207 -0.0236  0.1971  1327.2884  0.179241 -424.229219 -424.218874 -424.217930 -424.264577  37.229 -1988.815102 -2000.987522 -2012.842422 -1848.120682
112548  gdb_112549               COC1CC(C)(O)C1=O       3.06375    1.109090    0.995600   2.1333   72.93 -0.2332 -0.0347  0.1985  1277.2925  0.155499 -460.154300 -460.144180 -460.143235 -460.189353  36.088 -1805.469522 -1816.005398 -1826.673679 -1677.698650
112549  gdb_112550                CC1(C)CC(CO)C1O       2.80708    1.134510    1.028810   2.2306   81.58 -0.2411  0.0606  0.3017  1305.1331  0.204230 -425.418029 -425.407814 -425.406870 -425.452906  39.056 -2106.952456 -2120.983558 -2134.024450 -1952.585242
112550  gdb_112551                CC1(C)OC(CO)C1O       2.40804    1.234590    1.054570   2.9188   74.62 -0.2435  0.0546  0.2981  1258.9437  0.179813 -461.347239 -461.336970 -461.336026 -461.382294  37.984 -1926.197861 -1938.417344 -1950.272244 -1785.057282
112551  gdb_112552                CC1(O)CC(CO)C1O       2.51435    1.139070    0.999620   1.5303   74.55 -0.2487  0.0664  0.3151  1290.2377  0.179697 -461.342692 -461.332265 -461.331321 -461.377646  38.782 -1923.344578 -1935.464914 -1947.319814 -1782.140620
112552  gdb_112553                CC1C(CO)CC1(C)C       2.37467    1.117980    0.971820   1.3277   88.67 -0.2589  0.0740  0.3329  1399.6618  0.227071 -389.485682 -389.474892 -389.473948 -389.520807  40.978 -2285.738556 -2301.186572 -2315.413456 -2118.412026
112553  gdb_112554                CC1C(CO)CC1(C)O       2.41314    1.126530    0.979860   1.9657   81.64 -0.2503  0.0724  0.3227  1345.9073  0.203290 -425.415230 -425.404677 -425.403732 -425.450120  39.924 -2105.196059 -2119.015062 -2132.055326 -1950.837002
112554  gdb_112555                CC1C(CO)OC1(C)C       2.30336    1.223890    1.030270   2.8241   81.36 -0.2426  0.0703  0.3129  1316.0993  0.203624 -425.421527 -425.411123 -425.410179 -425.456627  39.083 -2109.147483 -2123.059985 -2136.100877 -1954.920203
112555  gdb_112556                CCC1CC(C)(C)C1C       2.36113    1.102520    0.961120   0.1085   95.81 -0.2687  0.0759  0.3445  1466.6708  0.250489 -353.565226 -353.554224 -353.553280 -353.600488  42.251 -2471.986364 -2489.079082 -2504.491958 -2291.630865
112556  gdb_112557                CCC1CC(C)(C)C1O       2.45082    1.103770    0.972500   1.3862   88.61 -0.2462  0.0654  0.3115  1417.7625  0.227149 -389.493161 -389.482393 -389.481448 -389.528311  40.966 -2290.431695 -2305.893517 -2320.119774 -2123.120853
112557  gdb_112558                CCC1CC(C)(O)C1C       2.58048    1.066160    0.912030   1.2500   89.00 -0.2494  0.0707  0.3202  1455.4477  0.226809 -389.495923 -389.485132 -389.484188 -389.531120  41.155 -2292.164875 -2307.612264 -2321.839148 -2124.883526
112558  gdb_112559                CCC1CC(C)(O)C1O       2.55580    1.147950    1.006710   2.5896   81.68 -0.2426  0.0599  0.3025  1344.7759  0.203434 -425.426070 -425.415560 -425.414616 -425.460993  39.731 -2111.998256 -2125.844242 -2138.885134 -1957.659908
112559  gdb_112560                CCC1OC(C)(C)C1C       2.32411    1.181030    1.002890   1.5875   88.86 -0.2366  0.0768  0.3134  1395.7854  0.226590 -389.499426 -389.488583 -389.487639 -389.534978  40.758 -2294.363039 -2309.777798 -2324.004682 -2127.304456
112560  gdb_112561                CCC1OC(C)(C)C1O       2.40021    1.186890    1.018170   0.4914   81.82 -0.2453  0.0559  0.3012  1343.9798  0.202788 -425.426073 -425.415389 -425.414445 -425.461587  39.641 -2112.000139 -2125.736938 -2138.777830 -1958.032648
112561  gdb_112562                COC1CC(C)(C)C1C       2.41489    1.199870    1.049240   0.9641   89.62 -0.2424  0.0795  0.3219  1350.2983  0.226465 -389.484463 -389.473692 -389.472748 -389.519484  40.636 -2284.973622 -2300.433561 -2314.660445 -2117.581831
112562  gdb_112563                COC1CC(C)(C)C1O       2.53302    1.205660    1.071890   2.4282   82.23 -0.2409  0.0751  0.3160  1295.0224  0.203379 -425.413471 -425.403076 -425.402132 -425.448241  39.105 -2104.092270 -2118.010420 -2131.051312 -1949.657913
112563  gdb_112564                COC1CC(C)(O)C1C       2.46723    1.262270    1.091790   2.3121   82.62 -0.2439  0.0728  0.3167  1276.4299  0.203269 -425.415884 -425.405521 -425.404577 -425.450512  39.082 -2105.606450 -2119.544679 -2132.585571 -1951.082986
112564  gdb_112565                COC1CC(C)(O)C1O       2.61695    1.231600    1.081260   3.2535   75.48 -0.2399  0.0652  0.3051  1248.1996  0.178955 -461.339174 -461.328707 -461.327763 -461.374232  38.400 -1921.137001 -1933.232237 -1945.087137 -1779.998304
112565  gdb_112566               CC1(C)CC(CO)C=C1       3.53737    0.912520    0.882170   1.3162   87.86 -0.2347  0.0286  0.2633  1463.9910  0.204934 -388.306053 -388.296137 -388.295193 -388.340656  37.874 -2173.362361 -2187.581715 -2200.622607 -2019.079233
112566  gdb_112567               CC1(C)OC(CO)C=C1       2.80435    1.264630    1.145390   1.8512   80.34 -0.2381  0.0141  0.2523  1199.6424  0.180827 -424.238115 -424.228586 -424.227642 -424.272351  36.208 -1994.397422 -2007.081889 -2018.936789 -1852.998936
112567  gdb_112568               CC1(O)CC(CO)C=C1       3.66796    0.918890    0.884430   1.7550   80.83 -0.2423  0.0172  0.2595  1414.0714  0.181020 -424.233848 -424.224047 -424.223103 -424.268541  36.917 -1991.719841 -2004.233626 -2016.088526 -1850.608127
112568  gdb_112569               CCC1CC(C)(C)C=C1       3.47893    0.902890    0.873500   0.1410   95.19 -0.2350  0.0270  0.2620  1538.1851  0.228233 -352.384482 -352.374305 -352.373361 -352.419318  39.231 -2358.910497 -2374.743805 -2388.970689 -2191.658641
112569  gdb_112570               CCC1CC(C)(O)C=C1       3.59415    0.906410    0.872350   1.2897   88.01 -0.2423  0.0213  0.2636  1490.3511  0.204596 -388.311968 -388.302013 -388.301068 -388.346670  38.121 -2177.074077 -2191.268958 -2204.309223 -2022.853073
112570  gdb_112571               CCC1OC(C)(C)C=C1       2.80321    1.132990    1.013230   1.2658   88.15 -0.2294  0.0189  0.2483  1350.7311  0.203654 -388.315276 -388.305214 -388.304269 -388.350195  38.051 -2179.149877 -2193.277614 -2206.317879 -2025.065042
112571  gdb_112572               COC1CC(C)(C)C=C1       3.26844    1.063710    1.012750   0.9034   88.33 -0.2438  0.0140  0.2577  1346.6204  0.204466 -388.299885 -388.289983 -388.289038 -388.334458  37.502 -2169.491886 -2183.720025 -2196.760289 -2015.189933
112572  gdb_112573               COC1CC(C)(O)C=C1       3.67909    0.947760    0.912300   2.3769   81.54 -0.2480  0.0144  0.2623  1402.4656  0.180663 -424.226357 -424.216645 -424.215701 -424.260858  36.471 -1987.019171 -1999.588804 -2011.443704 -1845.786976
112573  gdb_112574               COC1OC(C)(C)C=C1       2.91926    1.213080    1.088700   0.7759   80.90 -0.2521  0.0102  0.2622  1246.2418  0.180264 -424.237452 -424.227766 -424.226822 -424.271850  36.146 -1993.981384 -2006.567332 -2018.422232 -1852.684554
112574  gdb_112575               CC1(CC(CO)C1)C#C       3.08225    0.926450    0.838420   1.8418   85.40 -0.2523  0.0568  0.3091  1464.3859  0.180002 -387.045069 -387.034958 -387.034014 -387.080162  37.824 -2009.935172 -2022.255057 -2034.109957 -1869.330486
112575  gdb_112576               CC1(CC(CO)C1)C#N       3.13316    0.925410    0.842420   5.1456   79.95 -0.2756  0.0387  0.3144  1436.1306  0.169836 -403.154184 -403.144424 -403.143480 -403.189169  35.677 -1929.801646 -1941.452605 -1952.714509 -1795.506562
112576  gdb_112577               CC1(CC(CO)N1)C#N       3.70985    0.925710    0.891310   6.0871   76.53 -0.2410  0.0256  0.2666  1360.8960  0.158451 -419.193651 -419.184097 -419.183152 -419.228074  35.073 -1805.963372 -1816.854418 -1827.522699 -1677.693002
112577  gdb_112578               CC1(CC(CO)O1)C#C       3.40690    0.967140    0.919810   2.4434   78.16 -0.2544  0.0217  0.2761  1349.7665  0.156539 -422.974163 -422.964532 -422.963588 -423.008945  35.793 -1829.107786 -1839.951142 -1850.620050 -1701.422883
112578  gdb_112579               CC1(CC(CO)O1)C#N       3.40222    0.967100    0.916700   3.7428   72.76 -0.2721  0.0025  0.2746  1328.3429  0.146128 -439.080143 -439.070817 -439.069873 -439.114793  33.844 -1747.007019 -1757.152584 -1767.228496 -1625.616658
112579  gdb_112580               CCC1CC(C)(C1)C#C       2.99813    0.927950    0.837550   0.6877   92.46 -0.2522  0.0584  0.3106  1526.3764  0.203444 -351.124985 -351.114657 -351.113713 -351.160155  39.119 -2196.416414 -2210.377862 -2223.418754 -2042.745108
112580  gdb_112581               CCC1CC(C)(C1)C#N       3.04281    0.926890    0.840370   4.0972   87.00 -0.2980  0.0401  0.3381  1499.3218  0.193311 -367.234278 -367.224309 -367.223365 -367.269321  36.965 -2116.394584 -2129.692127 -2142.140023 -1969.020958
112581  gdb_112582               CCC1CC(C)(N1)C#N       3.65437    0.906650    0.869870   5.1252   83.58 -0.2414  0.0277  0.2692  1443.1154  0.181814 -383.273346 -383.263532 -383.262588 -383.308003  36.445 -1992.305934 -2004.811561 -2016.666461 -1851.067464
112582  gdb_112583               CCC1CC(C)(O1)C#C       3.28800    0.959060    0.899500   1.5853   85.59 -0.2497  0.0329  0.2826  1429.4541  0.179389 -387.052704 -387.042614 -387.041670 -387.087923  37.535 -2014.726204 -2027.059265 -2038.914165 -1874.200583
112583  gdb_112584               CCC1CC(C)(O1)C#N       3.29049    0.962110    0.902030   4.3392   80.17 -0.2730  0.0136  0.2866  1402.7295  0.169087 -403.159663 -403.149905 -403.148961 -403.194693  35.514 -1933.239767 -1944.891982 -1956.153886 -1798.972922
112584  gdb_112585               CCC1CC(N)(C1)C#N       3.12649    0.921460    0.840610   2.9997   83.68 -0.2646  0.0291  0.2936  1476.9713  0.182467 -383.278549 -383.268703 -383.267758 -383.313511  36.489 -1995.570864 -2008.056410 -2019.910683 -1854.523783
112585  gdb_112586               CCC1CC(O)(C1)C#C       3.14577    0.919280    0.838800   1.1424   85.32 -0.2542  0.0332  0.2875  1483.7963  0.179809 -387.050601 -387.040540 -387.039596 -387.085549  37.897 -2013.406552 -2025.757812 -2037.612712 -1872.710877
112586  gdb_112587               CCC1CC(O)(C1)C#N       3.17406    0.920910    0.842810   3.3246   79.98 -0.2869  0.0134  0.3003  1455.4159  0.169549 -403.157455 -403.147770 -403.146826 -403.192231  35.801 -1931.854227 -1943.552250 -1954.814154 -1797.427994
112587  gdb_112588               CCN1CC(C1)(C)C#N       3.39770    0.918800    0.853810   3.6419   84.74 -0.2311  0.0293  0.2605  1460.0051  0.181760 -383.269777 -383.260042 -383.259098 -383.304412  35.847 -1990.066355 -2002.621555 -2014.476455 -1848.814079
112588  gdb_112589               CCN1CC(C1)(C#N)N       3.40923    0.924480    0.858290   2.3971   81.44 -0.2253  0.0260  0.2513  1435.9510  0.170648 -399.311456 -399.301788 -399.300843 -399.346092  35.477 -1867.616131 -1879.324194 -1890.585471 -1732.741857
112589  gdb_112590               CCN1CC(C1)(C#C)O       3.49001    0.918140    0.855150   1.6324   83.11 -0.2137  0.0318  0.2456  1446.3173  0.167928 -403.083431 -403.073528 -403.072584 -403.118189  36.872 -1885.403501 -1896.964727 -1908.226631 -1750.965973
112590  gdb_112591               CCN1CC(C1)(C#N)O       3.49490    0.921150    0.858690   2.9221   77.79 -0.2305  0.0119  0.2423  1417.4369  0.157634 -419.189475 -419.179937 -419.178993 -419.224037  34.808 -1803.342894 -1814.243981 -1824.912889 -1675.159748
112591  gdb_112592               COC1CC(C)(C1)C#C       3.13235    0.965770    0.865120   0.8207   85.77 -0.2456  0.0549  0.3005  1441.1439  0.179598 -387.040999 -387.030954 -387.030010 -387.075942  37.445 -2007.381211 -2019.742511 -2031.597411 -1866.682398
112592  gdb_112593               COC1CC(C)(C1)C#N       3.18383    0.963760    0.867000   3.5214   80.43 -0.2616  0.0364  0.2980  1415.4610  0.169420 -403.149866 -403.140161 -403.139217 -403.184700  35.325 -1927.092062 -1938.777534 -1950.039438 -1792.702224
112593  gdb_112594               COC1CC(N)(C1)C#N       3.27826    0.957470    0.867650   2.4537   77.14 -0.2588  0.0250  0.2838  1393.0981  0.158509 -419.193643 -419.184057 -419.183113 -419.228380  34.867 -1805.958352 -1816.829318 -1827.498226 -1677.885020
112594  gdb_112595               COC1CC(O)(C1)C#C       3.30752    0.954800    0.866640   1.4132   78.62 -0.2508  0.0292  0.2801  1398.9619  0.155921 -422.965812 -422.956038 -422.955094 -423.000513  36.229 -1823.867459 -1834.621080 -1845.289988 -1696.131727
112595  gdb_112596               COC1CC(O)(C1)C#N       3.35084    0.954010    0.868970   2.5945   73.40 -0.2648  0.0091  0.2739  1372.9830  0.145609 -439.072222 -439.062807 -439.061863 -439.106786  34.163 -1742.036520 -1752.126237 -1762.202149 -1620.592193
112596  gdb_112597               NC1(CC(CO)C1)C#N       3.91538    0.896960    0.868330   3.8681   76.67 -0.2623  0.0301  0.2924  1376.8051  0.159207 -419.198760 -419.189224 -419.188280 -419.233225  35.103 -1809.169315 -1820.071657 -1830.740565 -1680.925301
112597  gdb_112598               OCC1CC(O)(C1)C#C       3.23481    0.918490    0.839550   1.6934   78.31 -0.2550  0.0331  0.2880  1421.7922  0.156378 -422.970763 -422.960926 -422.959982 -423.005580  36.596 -1826.974256 -1837.688344 -1848.357252 -1699.311315
112598  gdb_112599               OCC1CC(O)(C1)C#N       3.26989    0.920130    0.844750   4.4582   72.98 -0.2767  0.0130  0.2898  1392.4380  0.146094 -439.077381 -439.067915 -439.066971 -439.112046  34.501 -1745.273839 -1755.331553 -1765.407465 -1623.892891
112599  gdb_112600               CC1(CC(CO)C1)C=O       3.73321    0.828890    0.792780   3.7772   79.86 -0.2444 -0.0166  0.2278  1513.0583  0.180118 -424.224590 -424.214539 -424.213594 -424.260013  36.546 -1985.910363 -1998.267270 -2010.121543 -1845.256730
112600  gdb_112601               CC1(CC(CO)O1)C=O       3.31423    0.971430    0.910850   2.0543   72.29 -0.2477 -0.0344  0.2134  1343.5166  0.156424 -460.154515 -460.144847 -460.143903 -460.189854  34.708 -1805.604437 -1816.423947 -1827.092855 -1678.013032
112601  gdb_112602               CCC1CC(C)(C1)C=O       3.63839    0.828040    0.791340   2.9239   86.97 -0.2441 -0.0162  0.2279  1579.3803  0.203572 -388.304413 -388.294154 -388.293210 -388.339918  37.833 -2172.333247 -2186.337365 -2199.378257 -2018.616132
112602  gdb_112603               CCC1CC(C)(O1)C=O       3.18618    0.966330    0.898880   2.1413   79.78 -0.2399 -0.0274  0.2126  1418.8207  0.179414 -424.233252 -424.223156 -424.222212 -424.268955  36.382 -1991.345846 -2003.674515 -2015.529415 -1850.867916
112603  gdb_112604               CCC1CC(O)(C1)C=O       3.91928    0.825790    0.796200   2.5555   80.36 -0.2638 -0.0340  0.2298  1532.6140  0.180439 -424.236159 -424.226476 -424.225532 -424.270936  36.103 -1993.170014 -2005.757845 -2017.612745 -1852.111011
112604  gdb_112605               CCN1CC(C1)(C=O)O       4.18705    0.840240    0.818650   2.5400   78.07 -0.2215 -0.0438  0.1777  1485.3178  0.168429 -440.268012 -440.258417 -440.257473 -440.302872  35.131 -1864.553887 -1876.307758 -1887.569662 -1729.924341
112605  gdb_112606               COC1CC(C)(C1)C=O       2.84872    1.026680    0.893180   1.6094   80.15 -0.2491 -0.0220  0.2272  1400.2763  0.179591 -424.220887 -424.210849 -424.209905 -424.256391  36.188 -1983.586697 -1995.951762 -2007.806662 -1842.983893
112606  gdb_112607               COC1CC(O)(C1)C=O       4.16579    0.854190    0.821510   2.6876   73.84 -0.2582 -0.0374  0.2208  1446.0088  0.156439 -460.151191 -460.141778 -460.140834 -460.185713  34.501 -1803.518597 -1814.498122 -1825.167030 -1675.414517
112607  gdb_112608               OCC1CC(O)(C1)C=O       4.02963    0.826260    0.796960   2.9846   73.27 -0.2646 -0.0344  0.2302  1467.1473  0.157037 -460.156383 -460.146938 -460.145994 -460.191008  34.779 -1806.776624 -1817.736068 -1828.404976 -1678.737177
112608  gdb_112609                CC1(CO)CC(CO)C1       3.44924    0.821500    0.784840   0.4175   82.47 -0.2600  0.0722  0.3321  1567.4158  0.203982 -425.409422 -425.398891 -425.397946 -425.444953  39.015 -2101.551486 -2115.384295 -2128.424559 -1947.594663
112609  gdb_112610                CC1(CO)CC(CO)O1       2.95275    0.982180    0.918720   2.1663   74.71 -0.2508  0.0601  0.3108  1380.8674  0.181123 -461.346282 -461.336464 -461.335519 -461.381257  36.586 -1925.597335 -1938.099825 -1949.954097 -1784.406555
112610  gdb_112611                CCC1(C)CC(C1)OC       3.40719    0.847220    0.803340   1.0744   89.91 -0.2420  0.0802  0.3222  1611.3317  0.227092 -389.482053 -389.471408 -389.470464 -389.517570  39.881 -2283.461325 -2299.000331 -2313.227215 -2116.380779
112611  gdb_112612                CCC1(C)CC(CO)C1       3.39196    0.810170    0.769190   1.2621   89.38 -0.2605  0.0763  0.3368  1643.8045  0.227497 -389.486563 -389.475862 -389.474918 -389.522276  40.220 -2286.291391 -2301.795256 -2316.022140 -2119.333836
112612  gdb_112613                CCC1(C)CC(CO)O1       2.53087    1.078740    0.924510   2.6264   81.82 -0.2449  0.0693  0.3143  1408.5790  0.204010 -425.421928 -425.411654 -425.410709 -425.457417  38.334 -2109.399114 -2123.393192 -2136.433457 -1955.415935
112613  gdb_112614                CCC1(O)CC(C1)OC       3.64801    0.842270    0.807140   1.6218   82.83 -0.2435  0.0694  0.3129  1566.8325  0.203243 -425.411431 -425.400985 -425.400041 -425.446801  38.846 -2102.812152 -2116.698299 -2129.739191 -1948.754300
112614  gdb_112615                CCC1(O)CC(CO)C1       2.92992    0.919830    0.838000   2.6385   82.00 -0.2501  0.0699  0.3199  1500.5044  0.203707 -425.414666 -425.404196 -425.403252 -425.450241  39.159 -2104.842144 -2118.713230 -2131.754122 -1950.912931
112615  gdb_112616                CCC1CC(C)(C1)OC       3.37807    0.850020    0.809000   1.0091   89.99 -0.2417  0.0853  0.3270  1615.7085  0.226666 -389.483873 -389.473114 -389.472170 -389.519674  40.156 -2284.603392 -2300.070861 -2314.297745 -2117.701058
112616  gdb_112617                CCC1CC(C)(CC)C1       3.35514    0.806400    0.767500   0.0279   96.51 -0.2717  0.0809  0.3526  1713.4421  0.250903 -353.566211 -353.555283 -353.554338 -353.602064  41.523 -2472.604461 -2489.743614 -2505.155863 -2292.619819
112617  gdb_112618                CCC1CC(C)(CC)O1       2.58288    1.023290    0.895220   1.4125   89.29 -0.2381  0.0803  0.3183  1504.1108  0.226934 -389.499761 -389.489031 -389.488087 -389.535770  40.035 -2294.573255 -2310.058922 -2324.285806 -2127.801443
112618  gdb_112619                CCC1CC(C)(CO)C1       3.40654    0.807770    0.768570   1.4788   89.22 -0.2538  0.0681  0.3218  1653.1821  0.227445 -389.488612 -389.477861 -389.476917 -389.524516  40.264 -2287.577157 -2303.049646 -2317.276530 -2120.739457
112619  gdb_112620                CCC1CC(C)(CO)O1       2.57665    1.074790    0.925050   2.4296   82.01 -0.2452  0.0718  0.3170  1416.0561  0.204037 -425.424233 -425.413968 -425.413024 -425.459642  38.276 -2110.845522 -2124.845248 -2137.886140 -1956.812143
112620  gdb_112621                CCC1CC(O)(CC)C1       3.67352    0.796380    0.768660   1.3174   89.52 -0.2503  0.0694  0.3197  1674.8831  0.227069 -389.495197 -389.484472 -389.483528 -389.530930  40.488 -2291.709304 -2307.198108 -2321.424992 -2124.764299
112621  gdb_112622                CCC1CC(O)(CO)C1       2.97144    0.928260    0.845900   2.4348   81.68 -0.2549  0.0640  0.3189  1496.1711  0.204209 -425.418812 -425.408563 -425.407619 -425.453931  38.767 -2107.443796 -2121.453562 -2134.494454 -1953.228439
112622  gdb_112623                CCN1CC(C1)(CO)O       4.08787    0.820470    0.795090   2.1184   79.58 -0.2229  0.0702  0.2931  1551.3304  0.192634 -441.455683 -441.445619 -441.444675 -441.490772  37.571 -1981.976509 -1995.213184 -2007.661080 -1834.119701
112623  gdb_112624                COC1(C)CC(CO)C1       3.53528    0.839010    0.797970   1.7171   82.75 -0.2419  0.0761  0.3179  1560.0944  0.203417 -425.405576 -425.395091 -425.394146 -425.441058  38.760 -2099.138087 -2112.999761 -2126.040025 -1945.150516
112624  gdb_112625                COC1CC(C)(C1)OC       3.89733    0.905690    0.878230   0.4286   83.09 -0.2396  0.0866  0.3262  1466.4675  0.203019 -425.400313 -425.389950 -425.389006 -425.435407  38.338 -2095.835507 -2109.773737 -2122.814629 -1941.604462
112625  gdb_112626                COC1CC(C)(CO)C1       2.71421    1.048570    0.909590   2.3378   82.63 -0.2443  0.0704  0.3147  1416.5167  0.203655 -425.404391 -425.394026 -425.393082 -425.439605  38.551 -2098.394489 -2112.331463 -2125.372355 -1944.238745
112626  gdb_112627                COC1CC(O)(CO)C1       2.73785    1.082040    0.925460   2.4689   75.24 -0.2461  0.0560  0.3021  1348.6994  0.180607 -461.336438 -461.326642 -461.325698 -461.370957  36.856 -1919.420137 -1931.936431 -1943.791331 -1777.943213
112627  gdb_112628                OCC1CC(O)(CO)C1       2.99603    0.939480    0.855400   1.7453   74.65 -0.2557  0.0635  0.3192  1422.6620  0.180782 -461.339735 -461.329713 -461.328769 -461.374673  37.477 -1921.489034 -1933.863511 -1945.718411 -1780.275036
112628  gdb_112629               CC1=C(C)CC(CO)C1       2.61874    1.076900    0.861080   1.2791   89.21 -0.2145  0.0397  0.2542  1449.2469  0.204758 -388.317031 -388.306763 -388.305819 -388.352221  37.971 -2180.251155 -2194.249626 -2207.290518 -2026.336375
112629  gdb_112630               CCC1CC(C)=C(C)C1       2.94901    0.967790    0.760790   0.1360   96.80 -0.2145  0.0391  0.2535  1617.5915  0.228042 -352.395626 -352.385066 -352.384121 -352.431094  39.346 -2365.903458 -2381.496429 -2395.722685 -2199.048187
112630  gdb_112631               COC1CC(C)=C(C)C1       3.04555    1.007910    0.788800   1.0396   90.27 -0.2184  0.0352  0.2535  1530.5890  0.204156 -388.310938 -388.300616 -388.299671 -388.346384  37.700 -2176.427743 -2190.392328 -2203.432593 -2022.673605
112631  gdb_112632              CC1=CC(=O)C(CO)C1       3.37394    1.103800    0.871480   5.1463   80.06 -0.2437 -0.0502  0.1935  1333.3805  0.159259 -423.074750 -423.065895 -423.064950 -423.108583  32.972 -1892.227034 -1903.557337 -1914.225617 -1763.946624
112632  gdb_112633                CCC1CC(C)=CC1=O       3.15695    1.091470    0.855200   3.9370   87.31 -0.2279 -0.0372  0.1907  1411.5130  0.181892 -387.147891 -387.138349 -387.137405 -387.182848  35.098 -2074.456903 -2087.133840 -2098.988740 -1933.766875
112633  gdb_112634                CCC1CC(N)=CC1=O       3.17938    1.113000    0.866260   5.8148   85.16 -0.2134 -0.0092  0.2042  1360.6380  0.171442 -403.206922 -403.197588 -403.196644 -403.241354  35.056 -1962.895215 -1974.813494 -1986.075398 -1828.253119
112634  gdb_112635                CCN1CC(=CC1=O)C       2.67212    1.213680    0.889750   4.3904   83.80 -0.2312 -0.0200  0.2112  1358.6846  0.170721 -403.212435 -403.202982 -403.202038 -403.247266  34.206 -1966.354672 -1978.198277 -1989.460181 -1831.962952
112635  gdb_112636                CCN1CC(=CC1=O)N       2.68228    1.234650    0.892830   5.5921   81.20 -0.2144  0.0007  0.2151  1318.2259  0.160048 -419.265465 -419.256231 -419.255287 -419.299977  34.096 -1851.027303 -1862.119152 -1872.788060 -1722.812782
112636  gdb_112637                COC1CC(C)=CC1=O       3.20085    1.148420    0.882890   3.4533   81.06 -0.2183 -0.0443  0.1741  1337.1892  0.157915 -423.059184 -423.049857 -423.048913 -423.093877  33.539 -1882.459229 -1893.493347 -1904.162255 -1754.718477
112637  gdb_112638                COC1CC(N)=CC1=O       3.20410    1.177440    0.898730   5.3287   79.03 -0.2054 -0.0152  0.1902  1283.6072  0.147458 -439.119310 -439.110166 -439.109222 -439.153643  33.496 -1771.584664 -1781.844436 -1791.920348 -1649.995382
112638  gdb_112639              NC1=CC(=O)C(CO)C1       3.40953    1.127950    0.884460   7.3528   77.94 -0.2285 -0.0210  0.2075  1280.6338  0.148768 -439.135202 -439.126484 -439.125540 -439.168678  32.917 -1781.557037 -1792.084128 -1802.160040 -1659.429980
112639  gdb_112640               CC1=CC(O)C(CO)C1       3.20363    1.080800    0.879630   3.3722   80.91 -0.2484  0.0083  0.2568  1363.6671  0.182869 -424.241883 -424.232556 -424.231612 -424.276154  35.476 -1996.761876 -2009.573100 -2021.428000 -1855.385353
112640  gdb_112641                 CC1C=C(C)CC1CO       1.95153    1.369090    0.910770   1.1233   88.23 -0.2222  0.0343  0.2566  1383.6911  0.205331 -388.308746 -388.298802 -388.297858 -388.343270  37.654 -2175.052243 -2189.254027 -2202.294919 -2020.719542
112641  gdb_112642                 CC1N=C(C)OC1CO       2.05379    1.485340    0.953060   0.6452   76.05 -0.2431  0.0222  0.2652  1278.9299  0.170514 -440.312443 -440.302938 -440.301994 -440.347167  34.815 -1892.434740 -1904.245086 -1915.506991 -1757.719852
112642  gdb_112643                 CC1N=C(N)OC1CO       2.06514    1.523190    0.968440   1.8410   72.50 -0.2251  0.0513  0.2763  1235.2945  0.160107 -456.368247 -456.359077 -456.358133 -456.402425  34.399 -1778.848080 -1789.979463 -1800.648371 -1650.167947
112643  gdb_112644                 CCC1CC(C)=CC1C       2.27297    1.172250    0.848950   0.2017   95.34 -0.2247  0.0338  0.2585  1497.8151  0.228634 -352.388042 -352.377784 -352.376840 -352.422887  38.989 -2361.144430 -2376.926908 -2391.153792 -2193.898221
112644  gdb_112645                 CCC1CC(C)=CC1O       3.11997    1.049270    0.865100   2.0091   88.23 -0.2404  0.0167  0.2571  1444.4354  0.205324 -388.316439 -388.306466 -388.305522 -388.351063  37.691 -2179.879670 -2194.063256 -2207.104148 -2025.609720
112645  gdb_112646                 CCC1OC(C)=NC1C       2.19444    1.362200    0.923330   1.3415   83.59 -0.2372  0.0318  0.2690  1360.7253  0.193472 -404.390795 -404.380801 -404.379857 -404.426319  36.429 -2077.934558 -2091.215786 -2103.663682 -1930.606740
112646  gdb_112647                 CCC1OC(N)=NC1C       2.27377    1.360940    0.934360   1.5636   80.07 -0.2190  0.0588  0.2778  1320.0867  0.183266 -420.446672 -420.437138 -420.436194 -420.481073  35.878 -1964.393707 -1977.074409 -1988.929309 -1822.738570
112647  gdb_112648                 COC1CC(C)=CC1C       2.46640    1.202320    0.887170   1.2010   88.99 -0.2282  0.0304  0.2585  1412.3543  0.204633 -388.304930 -388.294842 -388.293898 -388.339835  37.380 -2172.657669 -2186.769091 -2199.809983 -2018.564049
112648  gdb_112649                 COC1CC(C)=CC1O       2.92473    1.164680    0.925940   1.5676   81.74 -0.2367  0.0227  0.2594  1339.1034  0.181707 -424.232740 -424.223155 -424.222211 -424.267343  35.718 -1991.024561 -2003.673888 -2015.528788 -1849.856371
112649  gdb_112650                 COC1OC(C)=NC1C       2.21706    1.494020    0.996150   1.9698   77.17 -0.2480  0.0281  0.2761  1257.8628  0.169743 -440.314605 -440.304968 -440.304024 -440.349258  34.658 -1893.791414 -1905.518930 -1916.780834 -1759.031974
112650  gdb_112651                 COC1OC(N)=NC1C       2.24439    1.518400    1.004930   2.2673   73.67 -0.2237  0.0565  0.2802  1219.0304  0.159445 -456.370465 -456.361202 -456.360258 -456.404539  34.136 -1780.239895 -1791.312919 -1801.981827 -1651.494501
112651  gdb_112652                 CC1CC(CO)CC1=O       3.20643    0.977380    0.787890   3.7479   79.02 -0.2329 -0.0108  0.2221  1466.0142  0.181636 -424.263636 -424.254008 -424.253063 -424.298411  35.556 -2010.412079 -2023.034423 -2034.888695 -1869.351821
112652  gdb_112653                 CC1CC(CO)NC1=O       3.13667    1.048390    0.837870   4.5407   76.32 -0.2345  0.0390  0.2735  1390.7556  0.171509 -440.337512 -440.328137 -440.327193 -440.371938  34.602 -1908.165763 -1920.057686 -1931.319590 -1773.263878
112653  gdb_112654                 CC1CC(CO)OC1=N       2.48737    1.242050    1.024330   2.1828   75.93 -0.2579  0.0225  0.2803  1250.5639  0.171661 -440.310517 -440.301367 -440.300423 -440.345099  33.944 -1891.226157 -1903.259270 -1914.521174 -1756.422164
112654  gdb_112655                 CC1CC(CO)OC1=O       3.18662    1.076110    0.857770   3.5601   71.78 -0.2688  0.0086  0.2775  1351.1564  0.159354 -460.216239 -460.207263 -460.206319 -460.250309  33.091 -1844.336802 -1855.590549 -1866.259457 -1715.949088
112655  gdb_112656                 CC1OC(CO)CC1=O       2.62220    1.271710    1.029690   0.9516   71.27 -0.2536 -0.0334  0.2203  1204.9062  0.158077 -460.186563 -460.177436 -460.176492 -460.221088  33.591 -1825.714845 -1836.873838 -1847.542746 -1697.612648
112656  gdb_112657                 CC1OC(CO)OC1=N       2.33174    1.481450    1.297490   1.8895   69.23 -0.2609  0.0177  0.2786  1079.3723  0.147250 -476.238261 -476.229393 -476.228449 -476.272222  32.529 -1709.551634 -1719.983971 -1730.059883 -1587.472896
112657  gdb_112658                 CC1OC(CO)OC1=O       2.33735    1.493220    1.313460   2.1165   64.42 -0.2684  0.0004  0.2688  1055.5920  0.135090 -496.140455 -496.131756 -496.130812 -496.174227  31.551 -1660.448427 -1670.098261 -1679.581177 -1544.988654
112658  gdb_112659               CCC1CC(=O)C(C)O1       2.59343    1.235820    1.012720   1.7582   78.51 -0.2438 -0.0246  0.2192  1276.7306  0.180970 -424.263652 -424.254023 -424.253079 -424.298670  35.366 -2010.422119 -2023.043835 -2034.898735 -1869.514346
112659  gdb_112660               CCC1CC(C)C(=N)O1       2.45460    1.223930    1.016500   3.0477   83.28 -0.2506  0.0321  0.2827  1314.5025  0.194712 -404.388394 -404.378814 -404.377870 -404.423387  35.557 -2076.427909 -2089.968925 -2102.416821 -1928.766883
112660  gdb_112661               CCC1CC(C)C(=O)C1       3.15869    0.968060    0.782050   2.8151   86.18 -0.2334 -0.0116  0.2218  1536.7834  0.205073 -388.342677 -388.332827 -388.331883 -388.377616  36.844 -2196.344251 -2210.605020 -2223.645912 -2042.271966
112661  gdb_112662               CCC1CC(C)C(=O)N1       3.11201    1.025570    0.822620   3.8417   83.54 -0.2352  0.0373  0.2725  1469.8085  0.194833 -404.415530 -404.405880 -404.404936 -404.450196  36.000 -2093.455993 -2106.953084 -2119.400980 -1945.589772
112662  gdb_112663               CCC1CC(C)C(=O)O1       3.17166    1.061900    0.848830   4.1472   79.26 -0.2604  0.0172  0.2776  1422.3423  0.182384 -424.294698 -424.285301 -424.284357 -424.329153  34.698 -2029.903764 -2042.671062 -2054.525962 -1888.642703
112663  gdb_112664               CCC1CC(N)C(=O)O1       3.20414    1.065670    0.851330   3.2614   75.49 -0.2417  0.0120  0.2537  1390.9551  0.171626 -440.337161 -440.327865 -440.326921 -440.371503  34.239 -1907.945507 -1919.887003 -1931.148907 -1772.990911
112664  gdb_112665               CCC1CC(O)C(=N)O1       2.42471    1.302230    1.097480   1.9496   76.36 -0.2603  0.0167  0.2770  1219.2428  0.171538 -440.313868 -440.304781 -440.303837 -440.347929  34.025 -1893.328940 -1905.401586 -1916.663490 -1758.198014
112665  gdb_112666               CCC1CC(O)C(=O)C1       3.34820    0.968920    0.793360   2.8922   78.82 -0.2499 -0.0265  0.2234  1470.7201  0.181934 -424.266360 -424.257013 -424.256069 -424.300694  35.196 -2012.121414 -2024.920087 -2036.774987 -1870.784424
112666  gdb_112667               CCC1CC(O)C(=O)N1       3.26420    1.028980    0.832700   4.0576   76.22 -0.2484  0.0264  0.2748  1407.1446  0.171527 -440.339664 -440.330457 -440.329513 -440.373875  34.459 -1909.516162 -1921.513507 -1932.775411 -1774.479363
112667  gdb_112668               CCC1CC(O)C(=O)O1       3.30986    1.065940    0.857160   3.4302   72.04 -0.2702  0.0042  0.2744  1361.7835  0.158948 -460.217184 -460.208187 -460.207242 -460.251234  33.248 -1844.929798 -1856.170367 -1866.838647 -1716.529534
112668  gdb_112669               CCC1CN(C)C(=O)C1       3.36460    0.986560    0.794210   3.7307   83.98 -0.2326  0.0382  0.2708  1496.7123  0.194816 -404.409611 -404.399886 -404.398942 -404.444420  35.493 -2089.741767 -2103.191795 -2115.639691 -1941.965280
112669  gdb_112670               CCC1CN(C)C(=O)N1       2.95969    1.142600    0.932030   3.9515   80.07 -0.2292  0.0610  0.2902  1343.5561  0.183864 -420.468231 -420.458741 -420.457797 -420.502648  34.816 -1977.922173 -1990.630485 -2002.485385 -1836.277077
112670  gdb_112671               CCC1CN(C)C(=O)O1       3.39273    1.079230    0.858950   4.7020   76.65 -0.2442  0.0574  0.3017  1386.5782  0.171216 -440.349466 -440.340031 -440.339087 -440.384202  33.661 -1915.667005 -1927.521278 -1938.783182 -1780.959648
112671  gdb_112672               CCC1OC(C)C(=N)O1       3.12075    1.131030    0.890620   1.9666   77.29 -0.2657  0.0242  0.2898  1360.1381  0.170214 -440.319510 -440.310150 -440.309206 -440.354053  34.218 -1896.869346 -1908.770681 -1920.032585 -1762.040879
112672  gdb_112673               CCC1OC(C)C(=O)O1       3.11944    1.135640    0.897480   2.8666   72.45 -0.2672  0.0059  0.2731  1336.8989  0.158017 -460.220785 -460.211564 -460.210620 -460.255271  33.266 -1847.189458 -1858.289465 -1868.958373 -1719.062788
112673  gdb_112674               CCN1CC(C)C(=O)C1       3.24941    1.021900    0.818200   2.6504   83.70 -0.2213 -0.0159  0.2055  1466.2006  0.193347 -404.376883 -404.367210 -404.366266 -404.411518  35.828 -2069.204652 -2082.687311 -2095.135207 -1921.318979
112674  gdb_112675               CCN1CC(O)C(=O)C1       3.44612    1.020030    0.827230   2.5060   76.42 -0.2276 -0.0310  0.1966  1404.7943  0.170008 -440.299053 -440.289808 -440.288864 -440.333240  34.322 -1884.032394 -1896.005893 -1907.267797 -1748.980535
112675  gdb_112676                 CN1CC(CO)CC1=O       2.90546    1.117130    0.919850   4.0903   76.32 -0.2335  0.0385  0.2720  1319.0366  0.171428 -440.330127 -440.320665 -440.319721 -440.364740  34.127 -1903.531609 -1915.368939 -1926.630843 -1768.747068
112676  gdb_112677                 CN1CC(CO)NC1=O       3.00485    1.171430    0.948720   4.4809   72.88 -0.2306  0.0581  0.2887  1268.9216  0.160522 -456.390201 -456.380980 -456.380036 -456.424375  33.374 -1792.624413 -1803.723792 -1814.392700 -1663.941770
112677  gdb_112678                 CN1CC(CO)OC1=O       3.35838    1.104940    0.876580   4.2191   69.24 -0.2508  0.0515  0.3023  1307.9563  0.148068 -476.270854 -476.261720 -476.260776 -476.305935  32.069 -1730.004035 -1740.269455 -1750.345367 -1608.628107
112678  gdb_112679               COC1CC(=O)C(C)O1       2.65023    1.334880    1.105360   2.3608   71.70 -0.2440 -0.0237  0.2204  1171.9661  0.157651 -460.189622 -460.180420 -460.179476 -460.224006  33.426 -1827.634395 -1838.746325 -1849.415233 -1699.443719
112679  gdb_112680               COC1CC(C)C(=N)O1       2.43110    1.355370    1.140780   2.7298   76.49 -0.2609  0.0286  0.2895  1190.8524  0.171221 -440.313020 -440.303887 -440.302943 -440.347119  33.689 -1892.796812 -1904.840593 -1916.102497 -1757.689732
112680  gdb_112681               COC1CC(C)C(=O)C1       3.25078    1.010160    0.812140   2.3343   79.59 -0.2365 -0.0165  0.2201  1449.3637  0.181187 -424.257197 -424.247589 -424.246644 -424.292011  35.216 -2006.371549 -2019.006442 -2030.860715 -1865.335763
112681  gdb_112682               COC1CC(C)C(=O)O1       2.45557    1.352370    1.140830   3.5243   71.55 -0.2629  0.0120  0.2749  1173.0881  0.159020 -460.215274 -460.206258 -460.205314 -460.249359  32.761 -1843.731256 -1854.959902 -1865.628810 -1715.352955
112682  gdb_112683               COC1CC(N)C(=O)O1       2.47491    1.383900    1.171650   3.0180   68.26 -0.2391  0.0056  0.2447  1131.4275  0.148467 -476.258198 -476.249421 -476.248477 -476.291953  32.106 -1722.062281 -1732.551721 -1742.627634 -1599.854276
112683  gdb_112684               COC1CC(O)C(=N)O1       3.36161    1.114400    0.894690   3.1883   70.28 -0.2680  0.0192  0.2871  1296.5051  0.147352 -476.236356 -476.227452 -476.226508 -476.270459  32.519 -1708.356229 -1718.765976 -1728.841888 -1586.366597
112684  gdb_112685               COC1CC(O)C(=O)C1       3.45018    1.011150    0.825170   3.1028   72.33 -0.2521 -0.0307  0.2213  1384.4980  0.157837 -460.180187 -460.171032 -460.170088 -460.214507  33.665 -1821.713848 -1832.855270 -1843.524178 -1693.483011
112685  gdb_112686               COC1CC(O)C(=O)O1       3.36686    1.119750    0.897570   3.3740   65.47 -0.2719  0.0019  0.2738  1276.2928  0.135177 -496.136770 -496.127997 -496.127053 -496.170793  31.566 -1658.136057 -1667.739454 -1677.222370 -1542.833788
112686  gdb_112687               COC1CN(C)C(=O)C1       2.97707    1.143040    0.941230   3.6398   77.22 -0.2346  0.0372  0.2718  1316.2694  0.170736 -440.323773 -440.314284 -440.313340 -440.358622  33.836 -1899.544417 -1911.364804 -1922.626708 -1764.907968
112687  gdb_112688               COC1CN(C)C(=O)O1       3.15086    1.211260    0.971410   4.0654   69.84 -0.2464  0.0568  0.3032  1246.0737  0.147523 -476.271173 -476.261996 -476.261052 -476.305796  31.891 -1730.204210 -1740.442647 -1750.518559 -1608.540883
112688  gdb_112689                 NC1CC(CO)OC1=O       3.22004    1.079700    0.859880   2.3660   68.08 -0.2487  0.0033  0.2520  1320.4272  0.148562 -476.258544 -476.249660 -476.248716 -476.292513  32.650 -1722.279399 -1732.701696 -1742.777608 -1600.205681
112689  gdb_112690               OCC1CC(O)C(=N)O1       2.45796    1.320660    1.105890   1.3257   69.04 -0.2626  0.0076  0.2702  1157.9810  0.148391 -476.235622 -476.226923 -476.225979 -476.269290  32.509 -1707.895638 -1718.434024 -1728.509936 -1585.633039
112690  gdb_112691               OCC1CC(O)C(=O)C1       3.39681    0.979820    0.800750   3.3040   71.71 -0.2499 -0.0260  0.2239  1398.5191  0.158509 -460.187578 -460.178459 -460.177515 -460.221781  33.884 -1826.351767 -1837.515779 -1848.184687 -1698.047512
112691  gdb_112692               OCC1CC(O)C(=O)N1       2.48951    1.278730    1.079170   3.0789   68.29 -0.2391  0.0199  0.2590  1173.5975  0.148681 -476.259473 -476.250623 -476.249679 -476.293330  32.796 -1722.862355 -1733.305987 -1743.381899 -1600.718356
112692  gdb_112693               OCC1CC(O)C(=O)O1       3.32310    1.079180    0.865180   2.1354   64.66 -0.2773 -0.0044  0.2729  1292.2702  0.135847 -496.138316 -496.129710 -496.128766 -496.172022  31.692 -1659.106186 -1668.814377 -1678.297293 -1543.604997
112693  gdb_112694                 CC1=CC(CO)CC1O       2.91657    1.009850    0.809630   2.0266   81.77 -0.2352  0.0229  0.2580  1451.6966  0.181664 -424.237611 -424.227736 -424.226792 -424.272610  36.476 -1994.081157 -2006.548506 -2018.403406 -1853.161461
112694  gdb_112695                 CC1CC(CO)C=C1C       2.84052    0.998810    0.798110   1.9077   88.81 -0.2295  0.0242  0.2537  1513.4641  0.205151 -388.311927 -388.301823 -388.300878 -388.347038  37.764 -2177.048349 -2191.149731 -2204.189996 -2023.083996
112695  gdb_112696                 CC1OC(CO)C=C1C       2.92032    1.121770    0.909690   3.0779   81.64 -0.2305  0.0155  0.2460  1353.4052  0.181294 -424.240670 -424.230961 -424.230017 -424.275415  35.949 -1996.000707 -2008.572223 -2020.427123 -1854.921624
112696  gdb_112697               CCC1CC(C)C(C)=C1       2.85089    0.989440    0.790770   0.2803   96.53 -0.2240  0.0328  0.2569  1585.9803  0.228435 -352.390271 -352.379918 -352.378974 -352.425466  39.073 -2362.543147 -2378.266013 -2392.492897 -2195.516567
112697  gdb_112698               CCC1CC(O)C(C)=C1       2.90761    0.992400    0.797660   1.4244   89.05 -0.2353  0.0221  0.2574  1528.5788  0.205111 -388.316033 -388.305945 -388.305001 -388.351135  37.772 -2179.624901 -2193.736323 -2206.777216 -2025.654900
112698  gdb_112699               CCC1OC(C)C(C)=C1       2.91820    1.088530    0.884310   1.5756   89.44 -0.2246  0.0245  0.2491  1440.1790  0.204187 -388.317732 -388.307579 -388.306635 -388.352835  37.655 -2180.691039 -2194.761673 -2207.802565 -2026.721666
112699  gdb_112700               COC1CC(C)C(C)=C1       2.92450    1.033640    0.826210   1.2111   89.88 -0.2332  0.0254  0.2586  1496.4967  0.204556 -388.305529 -388.295395 -388.294451 -388.340795  37.405 -2173.033547 -2187.116104 -2200.156996 -2019.166457
112700  gdb_112701               COC1CC(O)C(C)=C1       2.47417    1.251390    1.078630   2.2701   81.57 -0.2452  0.0077  0.2529  1259.0661  0.181805 -424.232403 -424.222815 -424.221871 -424.266890  35.636 -1990.813091 -2003.460534 -2015.315435 -1849.572110
112701  gdb_112702               COC1OC(C)C(C)=C1       2.91821    1.174930    0.972040   1.1688   81.97 -0.2458  0.0157  0.2615  1320.5999  0.180706 -424.240063 -424.230213 -424.229269 -424.274933  35.827 -1995.619810 -2008.102846 -2019.957746 -1854.619165
112702  gdb_112703                  CC1CC(CO)CC1C       2.71918    0.993880    0.822800   1.1890   88.58 -0.2612  0.0772  0.3384  1521.0132  0.229399 -389.509945 -389.499720 -389.498776 -389.545492  38.864 -2300.963806 -2316.766366 -2330.993250 -2133.902085
112703  gdb_112704                  CC1CC(CO)CC1O       3.01577    0.995870    0.878600   2.0987   81.38 -0.2551  0.0550  0.3102  1425.5092  0.205491 -425.437249 -425.427126 -425.426182 -425.472493  37.894 -2119.013179 -2133.102011 -2146.142903 -1964.876261
112704  gdb_112705                  CC1CC(CO)OC1C       3.01015    1.058670    0.902040   2.8970   81.51 -0.2435  0.0734  0.3169  1394.3066  0.205741 -425.441974 -425.432164 -425.431219 -425.476977  37.077 -2121.978159 -2136.263402 -2149.303666 -1967.690011
112705  gdb_112706                  CC1OC(CO)CC1O       2.35889    1.285480    1.101310   3.6188   74.56 -0.2397  0.0594  0.2991  1223.4642  0.182143 -461.368020 -461.358486 -461.357542 -461.402403  35.813 -1939.238126 -1951.918828 -1963.773728 -1797.675861
112706  gdb_112707                  CC1OC(CO)OC1C       2.38158    1.330890    1.219150   2.3525   74.67 -0.2479  0.0762  0.3242  1178.5222  0.181736 -461.372561 -461.363096 -461.362152 -461.406752  35.436 -1942.087644 -1954.811644 -1966.666544 -1800.404897
112707  gdb_112708                CCC1CC(C)C(C)C1       2.93080    0.946760    0.799100   0.1630   95.72 -0.2924  0.0774  0.3698  1610.6693  0.252611 -353.588790 -353.578259 -353.577315 -353.624762  40.237 -2486.772986 -2504.161261 -2519.574137 -2306.863019
112708  gdb_112709                CCC1CC(C)C(C)O1       3.01398    1.023100    0.864050   1.4348   89.26 -0.2370  0.0810  0.3181  1495.0394  0.228447 -389.519082 -389.508758 -389.507814 -389.554569  38.857 -2306.697356 -2322.437792 -2336.664676 -2139.597985
112709  gdb_112710                CCC1CC(C)C(O)C1       2.99264    1.005800    0.905580   1.2866   88.62 -0.2586  0.0678  0.3264  1465.0567  0.229150 -389.516700 -389.506466 -389.505522 -389.551865  39.008 -2305.202630 -2320.999541 -2335.226425 -2137.901200
112710  gdb_112711                CCC1CC(O)C(C)O1       2.36947    1.241810    1.070380   2.5275   82.03 -0.2372  0.0658  0.3029  1300.2013  0.204960 -425.444516 -425.434508 -425.433564 -425.479439  37.530 -2123.573287 -2137.734283 -2150.775175 -1969.234939
112711  gdb_112712                CCC1CC(O)C(O)C1       3.18478    0.951180    0.808410   0.7362   81.34 -0.2510  0.0654  0.3165  1500.1315  0.205949 -425.444081 -425.434098 -425.433154 -425.479606  37.380 -2123.300321 -2137.477004 -2150.517896 -1969.339733
112712  gdb_112713                CCC1OC(C)C(C)O1       2.73203    1.135880    0.928280   1.0686   82.31 -0.2470  0.0877  0.3347  1398.0798  0.204536 -425.450906 -425.440868 -425.439924 -425.486100  37.235 -2127.583070 -2141.725240 -2154.766132 -1973.414776
112713  gdb_112714                COC1CC(C)C(C)C1       2.76546    1.096750    0.981050   1.0606   88.87 -0.2440  0.0752  0.3193  1392.8020  0.229038 -389.505462 -389.495366 -389.494422 -389.540282  38.444 -2298.150684 -2314.034191 -2328.261075 -2130.632763
112714  gdb_112715                COC1CC(C)C(C)O1       2.90207    1.157000    1.016840   0.7438   81.72 -0.2543  0.0803  0.3345  1318.5498  0.205150 -425.442947 -425.433028 -425.432084 -425.477713  36.962 -2122.588726 -2136.805569 -2149.846462 -1968.151858
112715  gdb_112716                COC1CC(C)C(O)C1       2.72200    1.187230    1.089050   2.5369   81.70 -0.2470  0.0702  0.3172  1278.4198  0.206059 -425.436627 -425.427037 -425.426093 -425.470990  36.671 -2118.622869 -2133.046163 -2146.087055 -1963.933115
112716  gdb_112717                COC1CC(O)C(C)O1       2.27211    1.417160    1.258370   1.5153   74.75 -0.2516  0.0808  0.3324  1155.0473  0.182200 -461.374217 -461.364902 -461.363958 -461.408225  35.102 -1943.126799 -1955.944925 -1967.799826 -1801.329218
112717  gdb_112718                COC1CC(O)C(O)C1       2.36151    1.302220    1.213770   3.2045   74.24 -0.2463  0.0660  0.3123  1177.8077  0.183200 -461.365111 -461.356114 -461.355170 -461.398986  34.673 -1937.412702 -1950.430376 -1962.285276 -1795.531662
112718  gdb_112719                OCC1CC(O)C(O)C1       3.23486    0.957860    0.811520   1.0802   74.31 -0.2514  0.0640  0.3154  1432.3189  0.182445 -461.365273 -461.355491 -461.354547 -461.400790  36.134 -1937.514359 -1950.039438 -1961.894338 -1796.663689
112719  gdb_112720                CC1(C)C(O)CC1CO       2.36929    1.127290    0.960980   0.5339   81.82 -0.2515  0.0750  0.3266  1358.5894  0.203339 -425.413559 -425.402885 -425.401941 -425.448683  39.956 -2104.147491 -2117.890566 -2130.931458 -1949.935272
112720  gdb_112721                CC1(O)C(O)CC1CO       2.42509    1.136400    0.965240   1.2291   74.80 -0.2505  0.0739  0.3244  1313.5367  0.179678 -461.343052 -461.332630 -461.331686 -461.377969  38.838 -1923.570481 -1935.693955 -1947.548855 -1782.343306
112721  gdb_112722                CC1CC(CO)C1(C)C       2.31513    1.117000    0.947860   1.2898   88.92 -0.2591  0.0760  0.3350  1418.8777  0.226910 -389.487558 -389.476717 -389.475772 -389.522759  41.091 -2286.915762 -2302.331776 -2316.558033 -2119.636923
112722  gdb_112723                CC1CC(CO)C1(C)O       2.34958    1.122860    0.950380   1.7937   81.63 -0.2452  0.0686  0.3138  1375.8600  0.203407 -425.417631 -425.407049 -425.406104 -425.452654  39.932 -2106.702708 -2120.503513 -2133.543778 -1952.427110
112723  gdb_112724                CC1OC(CO)C1(C)C       2.09635    1.273180    1.083670   2.7525   81.37 -0.2439  0.0671  0.3110  1296.1082  0.203592 -425.417847 -425.407403 -425.406459 -425.453333  39.022 -2106.838250 -2120.725651 -2133.766543 -1952.853189
112724  gdb_112725                CC1OC(CO)C1(C)O       2.18614    1.253730    1.031730   3.6162   74.68 -0.2447  0.0587  0.3034  1280.2705  0.179728 -461.345108 -461.334828 -461.333884 -461.380407  38.070 -1924.860640 -1937.073220 -1948.928120 -1783.873173
112725  gdb_112726                CCC1CC(C)C1(C)C       2.28706    1.112680    0.943350   0.0637   96.05 -0.2706  0.0779  0.3484  1480.3831  0.250350 -353.567687 -353.556635 -353.555691 -353.602997  42.362 -2473.530664 -2490.592006 -2506.004882 -2293.205285
112726  gdb_112727                CCC1CC(C)C1(C)O       2.33764    1.120850    0.948150   1.2806   89.03 -0.2465  0.0724  0.3189  1435.5607  0.226709 -389.497383 -389.486546 -389.485602 -389.532559  41.259 -2293.081038 -2308.499562 -2322.726446 -2125.786511
112727  gdb_112728                CCC1CC(O)C1(C)C       2.34172    1.121810    0.955810   1.2255   88.94 -0.2507  0.0757  0.3265  1420.5192  0.226747 -389.493533 -389.482645 -389.481700 -389.528794  41.237 -2290.665129 -2306.051649 -2320.277906 -2123.423940
112728  gdb_112729                CCC1CC(O)C1(C)O       2.39739    1.129570    0.959890   1.1992   81.89 -0.2488  0.0742  0.3230  1375.8662  0.203116 -425.423318 -425.412680 -425.411736 -425.458368  40.113 -2110.271351 -2124.037016 -2137.077908 -1956.012696
112729  gdb_112730                CCC1OC(C)C1(C)C       2.16812    1.213610    1.009090   1.5553   89.19 -0.2371  0.0790  0.3162  1396.0028  0.226302 -389.496668 -389.485692 -389.484748 -389.532545  40.825 -2292.632369 -2307.963669 -2322.190553 -2125.777726
112730  gdb_112731                CCC1OC(C)C1(C)O       2.20579    1.223730    1.009690   2.2695   82.25 -0.2389  0.0676  0.3065  1352.7758  0.202703 -425.424381 -425.413699 -425.412755 -425.459773  39.708 -2110.938393 -2124.676448 -2137.717340 -1956.894347
112731  gdb_112732                COC1CC(C)C1(C)C       2.34196    1.186040    1.001660   0.9595   89.62 -0.2420  0.0813  0.3233  1384.6989  0.226439 -389.485536 -389.474675 -389.473731 -389.520774  40.748 -2285.646939 -2301.050403 -2315.277287 -2118.391318
112732  gdb_112733                COC1CC(C)C1(C)O       2.41773    1.185280    1.003570   1.0669   82.50 -0.2440  0.0819  0.3259  1342.5892  0.202844 -425.415183 -425.404567 -425.403623 -425.450247  39.612 -2105.166566 -2118.946036 -2131.986928 -1950.916696
112733  gdb_112734                COC1CC(O)C1(C)C       2.36857    1.195490    1.011820   1.4664   82.06 -0.2477  0.0733  0.3210  1328.5564  0.202882 -425.411546 -425.400894 -425.399950 -425.446688  39.584 -2102.884315 -2116.641195 -2129.682087 -1948.683391
112734  gdb_112735                COC1CC(O)C1(C)O       2.42434    1.201640    1.016550   1.3311   74.96 -0.2394  0.0677  0.3070  1285.3730  0.179295 -461.339401 -461.329025 -461.328081 -461.374280  38.447 -1921.279446 -1933.431785 -1945.286685 -1780.028425
112735  gdb_112736                CC1CC(CO)C11CC1       2.36440    1.203390    0.924520   1.6771   85.61 -0.2541  0.0720  0.3261  1367.4900  0.204988 -388.264969 -388.255185 -388.254241 -388.299705  37.242 -2147.581782 -2161.883967 -2174.924859 -1993.382112
112736  gdb_112737                CC1CC(CO)C11CO1       2.43986    1.203390    0.921460   2.2021   78.77 -0.2559  0.0724  0.3283  1334.0520  0.180971 -424.191247 -424.181668 -424.180724 -424.225812  35.611 -1964.987330 -1977.640422 -1989.495322 -1823.795295
112737  gdb_112738                CC1OC(CO)C11CC1       2.26906    1.335780    1.027820   2.7084   78.60 -0.2432  0.0658  0.3090  1257.2019  0.181434 -424.194024 -424.184658 -424.183714 -424.228337  35.278 -1966.729923 -1979.516674 -1991.371574 -1825.379755
112738  gdb_112739                CC1OC(CO)C11CN1       2.29915    1.328920    1.017600   3.3710   75.13 -0.2490  0.0585  0.3075  1243.3794  0.170104 -440.235097 -440.225842 -440.224898 -440.269455  34.420 -1843.899428 -1855.866653 -1867.128557 -1708.954873
112739  gdb_112740                CC1OC(CO)C11CO1       2.30502    1.328350    1.009140   2.4913   71.44 -0.2538  0.0611  0.3149  1231.9060  0.157287 -460.117672 -460.108486 -460.107542 -460.152030  33.731 -1782.485123 -1793.607092 -1804.276000 -1654.278131
112740  gdb_112741                CCC1CC(C)C11CC1       2.35674    1.198950    0.921780   0.1357   93.21 -0.2582  0.0863  0.3445  1428.3508  0.228267 -352.344382 -352.334351 -352.333406 -352.379198  38.566 -2333.747387 -2349.672310 -2363.898567 -2166.482980
112741  gdb_112742                CCC1CC(C)C11CO1       2.41876    1.193290    0.914770   1.7504   85.85 -0.2511  0.0743  0.3254  1398.1932  0.204412 -388.271595 -388.261792 -388.260848 -388.306307  36.900 -2151.739656 -2166.029919 -2179.070811 -1997.524927
112742  gdb_112743                CCC1CC(O)C11CC1       2.41989    1.198380    0.924330   1.5571   85.93 -0.2510  0.0778  0.3288  1376.6444  0.204885 -388.271194 -388.261446 -388.260502 -388.305797  37.270 -2151.488025 -2165.812801 -2178.853693 -1997.204897
112743  gdb_112744                CCC1CC(O)C11CN1       2.44823    1.201310    0.920200   1.3694   82.52 -0.2331  0.0677  0.3008  1359.4145  0.193582 -404.312301 -404.302631 -404.301686 -404.346848  36.457 -2028.678866 -2042.163407 -2054.610676 -1880.737972
112744  gdb_112745                CCC1CC(O)C11CO1       2.49961    1.196140    0.921780   2.1591   78.99 -0.2518  0.0597  0.3115  1343.4211  0.180823 -424.195301 -424.185706 -424.184762 -424.229808  35.760 -1967.531252 -1980.174303 -1992.029203 -1826.302821
112745  gdb_112746                CCC1OC(C)C11CC1       2.24674    1.307790    0.999880   1.5320   86.21 -0.2377  0.0842  0.3219  1334.2316  0.204325 -388.272345 -388.262525 -388.261581 -388.307108  36.983 -2152.210288 -2166.489883 -2179.530775 -1998.027562
112746  gdb_112747                CCC1OC(C)C11CN1       2.26193    1.309220    0.993610   1.7205   82.64 -0.2402  0.0692  0.3093  1317.2417  0.193071 -404.314014 -404.304336 -404.303392 -404.348694  36.089 -2029.753789 -2043.233310 -2055.681206 -1881.896353
112747  gdb_112748                CCC1OC(C)C11CO1       2.28435    1.303080    0.985910   1.6709   78.94 -0.2495  0.0777  0.3272  1306.9474  0.180301 -424.196734 -424.187135 -424.186191 -424.231415  35.374 -1968.430472 -1981.071013 -1992.925913 -1827.311228
112748  gdb_112749                COC1CC(C)C11CC1       2.42641    1.278630    0.970850   1.0571   87.03 -0.2417  0.0834  0.3251  1338.8126  0.204453 -388.261356 -388.251555 -388.250610 -388.296074  36.885 -2145.314592 -2159.606109 -2172.646374 -1991.103627
112749  gdb_112750                COC1CC(C)C11CN1       2.47459    1.273510    0.966230   1.9567   83.38 -0.2388  0.0756  0.3144  1321.4289  0.193297 -404.304188 -404.294519 -404.293575 -404.338791  35.976 -2023.587886 -2037.073054 -2049.520950 -1875.682132
112750  gdb_112751                COC1CC(C)C11CO1       2.48987    1.270540    0.963740   2.1388   79.60 -0.2516  0.0680  0.3196  1309.4497  0.180492 -424.186925 -424.177346 -424.176402 -424.221503  35.270 -1962.275236 -1974.928328 -1986.783228 -1821.091359
112751  gdb_112752                COC1CC(O)C11CC1       2.45861    1.288570    0.981230   1.6114   79.69 -0.2484  0.0746  0.3230  1283.0275  0.181148 -424.187488 -424.178024 -424.177080 -424.221890  35.534 -1962.628524 -1975.353779 -1987.208679 -1821.334205
112752  gdb_112753                COC1CC(O)C11CN1       2.49435    1.285010    0.975060   3.0977   76.03 -0.2398  0.0659  0.3058  1266.6274  0.169892 -440.228086 -440.218737 -440.217793 -440.262395  34.692 -1839.499963 -1851.408201 -1862.670105 -1704.524660
112753  gdb_112754                COC1CC(O)C11CO1       2.51427    1.280340    0.970960   2.7834   72.24 -0.2476  0.0560  0.3036  1255.5494  0.157083 -460.110152 -460.100898 -460.099954 -460.144415  33.980 -1777.766255 -1788.845554 -1799.514462 -1649.499650
112754  gdb_112755                COC1CN(C)C11CC1       2.59008    1.295450    0.973970   1.5888   84.31 -0.1970  0.0869  0.2839  1309.2310  0.192344 -404.291800 -404.282096 -404.281152 -404.326335  36.105 -2015.814304 -2029.277510 -2041.725406 -1867.865880
112755  gdb_112756                OCC1CC(O)C11CC1       2.43958    1.208510    0.931690   2.4107   78.76 -0.2521  0.0726  0.3247  1312.8968  0.181526 -424.190935 -424.181424 -424.180480 -424.225391  35.944 -1964.791547 -1977.487309 -1989.342209 -1823.531114
112756  gdb_112757                OCC1CC(O)C11CN1       2.46083    1.203890    0.921390   0.3513   75.16 -0.2377  0.0617  0.2994  1299.7646  0.170341 -440.232652 -440.223261 -440.222316 -440.267002  35.112 -1842.365169 -1854.247052 -1865.508328 -1707.415593
112757  gdb_112758                OCC1CC(O)C11CO1       2.52515    1.205710    0.928360   1.7864   71.92 -0.2559  0.0596  0.3155  1279.4296  0.157373 -460.115077 -460.105698 -460.104754 -460.149459  34.477 -1780.856737 -1791.857597 -1802.526505 -1652.664806
112758  gdb_112759                 CCN1CC(O)C1=NC       2.16724    1.251870    0.921460   2.0019   84.32 -0.2075  0.0285  0.2360  1372.7621  0.181014 -420.393142 -420.382593 -420.381649 -420.430048  36.927 -1930.803150 -1942.846930 -1954.701830 -1790.719923
112759  gdb_112760                 CC1CC(CO)C1C#C       2.28055    1.219100    0.902580   0.6999   84.65 -0.2534  0.0488  0.3022  1356.4509  0.180502 -387.044580 -387.034489 -387.033544 -387.079665  37.393 -2009.628320 -2021.960755 -2033.815027 -1869.018614
112760  gdb_112761                 CC1CC(CO)C1C#N       2.32229    1.226350    0.913240   2.7404   79.36 -0.2729  0.0307  0.3036  1324.7978  0.170297 -403.153855 -403.144119 -403.143174 -403.188828  35.251 -1929.595195 -1941.261215 -1952.522491 -1795.292581
112761  gdb_112762                 CC1NC(CO)C1C#N       2.19340    1.322000    0.970390   4.4962   76.07 -0.2489  0.0223  0.2711  1261.0278  0.159570 -419.197720 -419.188322 -419.187378 -419.232542  34.112 -1808.516706 -1819.505644 -1830.174552 -1680.496712
112762  gdb_112763                 CC1OC(CO)C1C#C       2.10970    1.378570    1.019030   2.3968   77.04 -0.2493  0.0339  0.2832  1233.4654  0.157162 -422.973498 -422.963896 -422.962952 -423.008393  35.277 -1828.690493 -1839.552046 -1850.220954 -1701.076498
112763  gdb_112764                 CC1OC(CO)C1C#N       2.14474    1.379740    1.018800   3.2759   72.09 -0.2658  0.0128  0.2786  1210.3801  0.146732 -439.080244 -439.070949 -439.070005 -439.115169  33.275 -1747.070397 -1757.235416 -1767.311328 -1625.852601
112764  gdb_112765                 CCC1CC(C)C1C#C       2.25970    1.208080    0.899340   0.6272   91.91 -0.2518  0.0505  0.3023  1417.5893  0.203904 -351.124623 -351.114324 -351.113380 -351.159820  38.672 -2196.189256 -2210.168902 -2223.209794 -2042.534892
112765  gdb_112766                 CCC1CC(C)C1C#N       2.30339    1.212520    0.907920   3.9512   86.53 -0.2952  0.0329  0.3281  1387.5771  0.193721 -367.234114 -367.224166 -367.223222 -367.269221  36.531 -2116.291673 -2129.602394 -2142.050290 -1968.958207
112766  gdb_112767                 CCC1CC(O)C1C#C       2.38457    1.199010    0.912800   1.5336   84.44 -0.2522  0.0397  0.2919  1356.1513  0.180766 -387.052250 -387.042424 -387.041479 -387.086894  37.098 -2014.441314 -2026.940039 -2038.794311 -1873.554876
112767  gdb_112768                 CCC1CC(O)C1C#N       2.41761    1.204500    0.919760   3.6363   79.10 -0.2760  0.0230  0.2989  1328.7967  0.170456 -403.160189 -403.150666 -403.149722 -403.194765  35.088 -1933.569837 -1945.369516 -1956.631420 -1799.018102
112768  gdb_112769                 CCC1CN(C)C1C#N       2.36609    1.244810    0.926470   3.2206   83.41 -0.2333  0.0183  0.2516  1346.3348  0.181881 -383.265783 -383.255897 -383.254953 -383.300807  35.660 -1987.560084 -2000.020530 -2011.875430 -1846.551909
112769  gdb_112770                 CCC1OC(C)C1C#C       2.11018    1.342990    0.980630   1.1289   84.73 -0.2478  0.0408  0.2886  1315.1798  0.179949 -387.052356 -387.042275 -387.041330 -387.087825  37.005 -2014.507830 -2026.846540 -2038.700812 -1874.139087
112770  gdb_112771                 CCC1OC(C)C1C#N       2.15106    1.346050    0.986720   2.9446   79.61 -0.2646  0.0201  0.2846  1287.6455  0.169685 -403.160031 -403.150309 -403.149365 -403.195265  34.923 -1933.470691 -1945.145496 -1956.407400 -1799.331857
112771  gdb_112772                 CCN1CC(C)C1C#N       2.25400    1.237830    0.900190   4.2698   84.33 -0.2359  0.0164  0.2523  1372.8688  0.181855 -383.269007 -383.259218 -383.258274 -383.303871  35.583 -1989.583173 -2002.104488 -2013.959388 -1848.474597
112772  gdb_112773                 CCN1CC(N)C1C#N       2.26861    1.247770    0.902360   5.0398   81.01 -0.2364  0.0180  0.2544  1346.0678  0.170965 -399.311310 -399.301639 -399.300695 -399.346104  35.184 -1867.524515 -1879.230695 -1890.492599 -1732.749387
112773  gdb_112774                 CCN1CC(O)C1C#C       2.26763    1.245420    0.903500   1.5622   82.79 -0.2268  0.0307  0.2575  1348.6448  0.168493 -403.085665 -403.075779 -403.074834 -403.120663  36.386 -1886.805356 -1898.377250 -1909.638526 -1752.518430
112774  gdb_112775                 CCN1CC(O)C1C#N       2.28591    1.248910    0.907100   4.5380   77.35 -0.2457  0.0105  0.2562  1322.5154  0.158345 -419.192145 -419.182678 -419.181734 -419.226846  34.243 -1805.018343 -1815.963983 -1826.632891 -1676.922421
112775  gdb_112776                 CN1CC(CO)C1C#N       2.38539    1.260920    0.932950   2.0854   76.30 -0.2338  0.0157  0.2495  1283.0606  0.158448 -419.185292 -419.175615 -419.174671 -419.220182  34.381 -1800.718024 -1811.531887 -1822.200795 -1672.740701
112776  gdb_112777                 CNC1CC(O)C1C#N       2.12328    1.416950    1.090140   3.8978   76.63 -0.2260  0.0214  0.2473  1197.5501  0.159330 -419.194947 -419.185651 -419.184707 -419.229117  34.206 -1806.776624 -1817.829567 -1828.498475 -1678.347494
112777  gdb_112778                 CNC1CN(C)C1C#N       2.43956    1.279290    0.948440   3.2628   80.53 -0.2296  0.0166  0.2462  1302.3608  0.170749 -399.303045 -399.293322 -399.292378 -399.337799  34.964 -1862.338153 -1874.011703 -1885.273607 -1727.537925
112778  gdb_112779                 COC1CC(C)C1C#C       2.35740    1.348310    0.976800   1.1588   85.19 -0.2399  0.0489  0.2888  1290.8814  0.180042 -387.040578 -387.030555 -387.029611 -387.075460  36.994 -2007.117029 -2019.492134 -2031.347034 -1866.379938
112779  gdb_112780                 COC1CC(C)C1C#N       2.40121    1.353650    0.984880   4.2116   79.94 -0.2633  0.0298  0.2931  1264.1637  0.169867 -403.149515 -403.139855 -403.138911 -403.184273  34.859 -1926.871806 -1938.585517 -1949.847421 -1792.434278
112780  gdb_112781                 COC1CC(O)C1C#C       2.43357    1.355700    0.993240   1.7331   77.70 -0.2487  0.0376  0.2863  1228.8002  0.156790 -422.967317 -422.957744 -422.956800 -423.001751  35.467 -1824.811860 -1835.691611 -1846.360519 -1696.908583
112781  gdb_112782                 COC1CC(O)C1C#N       2.34950    1.325650    0.968970   5.0973   73.14 -0.2642  0.0296  0.2938  1243.4756  0.146079 -439.070331 -439.060858 -439.059914 -439.105238  33.654 -1740.849901 -1750.903222 -1760.979134 -1619.620809
112782  gdb_112783                 COC1CN(C)C1C#C       2.01915    1.443040    0.913670   1.8775   83.62 -0.2175  0.0372  0.2546  1330.2267  0.167906 -403.069658 -403.059696 -403.058752 -403.104597  36.029 -1876.760820 -1888.285023 -1899.546927 -1742.436871
112783  gdb_112784                 COC1CN(C)C1C#N       2.04848    1.447910    0.920850   5.3159   78.17 -0.2357  0.0163  0.2520  1301.0543  0.157684 -419.177194 -419.167559 -419.166615 -419.212028  33.999 -1795.636456 -1806.476674 -1817.145582 -1667.623993
112784  gdb_112785                 OCC1CC(O)C1C#C       2.41232    1.208520    0.915750   2.3518   77.27 -0.2535  0.0376  0.2911  1295.3374  0.157297 -422.972104 -422.962464 -422.961520 -423.006655  35.854 -1827.815745 -1838.653453 -1849.322361 -1699.985887
112785  gdb_112786                 OCC1CC(O)C1C#N       2.43947    1.217590    0.924680   2.8675   72.03 -0.2773  0.0208  0.2981  1266.5749  0.146986 -439.079880 -439.070555 -439.069610 -439.114347  33.828 -1746.841984 -1756.988177 -1767.063461 -1625.336789
112786  gdb_112787                 CC1CC(CO)C1C=O       2.12093    1.191860    0.840630   1.9945   79.67 -0.2436 -0.0230  0.2206  1407.7350  0.180691 -424.218508 -424.208488 -424.207544 -424.254086  36.160 -1982.093853 -1994.470213 -2006.325113 -1841.537485
112787  gdb_112788                 CC1CC(CO)N1C=O       2.07860    1.341470    0.929730   4.8310   77.61 -0.2375  0.0246  0.2622  1307.8218  0.169996 -440.297003 -440.287268 -440.286324 -440.332161  34.925 -1882.746001 -1894.412020 -1905.673924 -1748.303452
112788  gdb_112789                 CC1OC(CO)C1C=O       2.07732    1.265510    0.917610   2.0802   72.35 -0.2518 -0.0402  0.2116  1306.6769  0.157134 -460.146137 -460.136479 -460.135535 -460.182198  34.218 -1800.347166 -1811.172952 -1821.841860 -1673.208823
112789  gdb_112790                 CCC1CC(C)C1C=O       2.10019    1.183140    0.837140   2.9778   86.71 -0.2405 -0.0199  0.2206  1471.0061  0.204105 -388.298625 -388.288378 -388.287434 -388.334378  37.454 -2168.701224 -2182.712873 -2195.753765 -2015.139732
112790  gdb_112791                 CCC1CC(C)N1C=O       2.02808    1.319180    0.932170   3.9586   84.57 -0.2391  0.0226  0.2617  1364.8512  0.193264 -404.376191 -404.366172 -404.365228 -404.411678  36.282 -2068.770416 -2082.035956 -2094.483852 -1921.419380
112791  gdb_112792                 CCC1CC(O)C1C=O       1.92714    1.410480    1.007150   2.3860   78.84 -0.2432 -0.0205  0.2227  1283.4905  0.180193 -424.222109 -424.212053 -424.211109 -424.258215  36.206 -1984.353513 -1996.707283 -2008.562183 -1844.128469
112792  gdb_112793                 CCC1CN(C)C1C=O       2.06692    1.259550    0.861070   2.5817   83.64 -0.2115 -0.0294  0.1821  1419.5699  0.191897 -404.331535 -404.321226 -404.320281 -404.367537  36.714 -2040.748374 -2053.831937 -2066.279205 -1893.720506
112793  gdb_112794                 CCC1OC(C)C1C=O       1.94760    1.435990    0.989190   2.1571   79.29 -0.2459 -0.0292  0.2167  1297.0983  0.179821 -424.225959 -424.215901 -424.214957 -424.261980  35.808 -1986.769423 -1999.121937 -2010.976837 -1846.491041
112794  gdb_112795                 CCN1CC(C)C1C=O       2.34935    1.137410    0.850410   2.7856   84.08 -0.2238 -0.0277  0.1960  1439.2173  0.191900 -404.339236 -404.329005 -404.328061 -404.375281  36.577 -2045.580821 -2058.713329 -2071.161225 -1898.579935
112795  gdb_112796                 CCN1CC(O)C1C=O       2.25018    1.177540    0.859510   3.5842   77.12 -0.2346 -0.0330  0.2016  1387.1253  0.168650 -440.262275 -440.252500 -440.251556 -440.297560  35.142 -1860.953868 -1872.594788 -1883.856692 -1726.591013
112796  gdb_112797                 CN1CC(CO)C1C=O       2.13245    1.324790    0.908090   2.3681   76.02 -0.2137 -0.0330  0.1806  1313.9257  0.168639 -440.249978 -440.240070 -440.239125 -440.285584  35.216 -1853.237390 -1864.794851 -1876.056127 -1719.075966
112797  gdb_112798                 COC1CC(C)C1C=O       2.17427    1.267820    0.890470   3.9459   80.08 -0.2394 -0.0163  0.2230  1369.4094  0.180195 -424.215546 -424.205537 -424.204593 -424.251128  35.799 -1980.235171 -1992.618434 -2004.473334 -1839.681313
112798  gdb_112799                 COC1CC(O)C1C=O       2.07512    1.349280    1.048510   4.2321   72.89 -0.2369 -0.0238  0.2130  1229.5461  0.157202 -460.139306 -460.129844 -460.128900 -460.174534  34.043 -1796.060652 -1807.009429 -1817.678337 -1668.399594
112799  gdb_112800                 COC1CN(C)C1C=O       1.89276    1.449220    0.889040   3.6888   77.80 -0.2230 -0.0240  0.1990  1346.6194  0.167985 -440.250247 -440.240247 -440.239303 -440.285868  34.946 -1853.406190 -1864.905920 -1876.167824 -1719.254178
112800  gdb_112801                 OCC1CC(O)C1C=O       2.66323    1.166530    0.957400   3.3576   71.88 -0.2523 -0.0407  0.2116  1261.0536  0.157874 -460.149828 -460.140468 -460.139524 -460.184320  34.145 -1802.663302 -1813.676085 -1824.344993 -1674.540397
112801  gdb_112802                  CC1CC(CO)C1CO       2.32870    1.079160    0.887950   2.4151   81.62 -0.2578  0.0707  0.3285  1416.6846  0.204636 -425.402253 -425.391765 -425.390820 -425.437757  38.556 -2097.052874 -2110.912666 -2123.952930 -1943.079108
112802  gdb_112803                  CC1OC(CO)C1CO       2.47714    1.106900    0.897350   2.7502   74.49 -0.2446  0.0619  0.3065  1361.3370  0.181283 -461.334610 -461.324521 -461.323577 -461.370179  36.542 -1918.273050 -1930.605485 -1942.460385 -1777.455011
112803  gdb_112804                  CCC1C(C)CC1CO       2.24196    1.074220    0.880000   1.3034   88.68 -0.2586  0.0740  0.3326  1483.6333  0.228145 -389.480895 -389.470221 -389.469277 -389.516375  39.823 -2282.734670 -2298.255478 -2312.482362 -2115.630906
112804  gdb_112805                  CCC1C(C)CC1OC       1.90150    1.340590    0.877330   1.1477   89.90 -0.2434  0.0796  0.3230  1458.7924  0.227629 -389.480772 -389.470099 -389.469155 -389.516348  39.492 -2282.657486 -2298.178921 -2312.405806 -2115.613963
112805  gdb_112806                  CCC1C(C)OC1CO       2.37215    1.103800    0.893870   2.8193   81.36 -0.2433  0.0686  0.3120  1424.6737  0.204682 -425.413522 -425.403218 -425.402274 -425.449153  37.844 -2104.124273 -2118.099526 -2131.140418 -1950.230201
112806  gdb_112807                  CCC1C(O)CC1CO       2.43066    1.085430    0.926050   0.7815   81.92 -0.2497  0.0694  0.3191  1402.2689  0.204529 -425.409399 -425.398959 -425.398015 -425.444772  38.599 -2101.537054 -2115.426965 -2128.467857 -1947.481084
112807  gdb_112808                  CCC1C(O)CC1OC       2.38328    1.177170    1.006330   2.3947   82.59 -0.2460  0.0725  0.3185  1351.4079  0.204529 -425.407710 -425.397555 -425.396611 -425.442804  37.757 -2100.477191 -2114.545943 -2127.586835 -1946.246146
112808  gdb_112809                  CCC1CC(C)C1CC       2.19948    1.069240    0.872770   0.1008   95.83 -0.2715  0.0757  0.3473  1550.1425  0.251508 -353.560420 -353.549504 -353.548560 -353.596111  41.124 -2468.970556 -2486.117239 -2501.530116 -2288.884258
112809  gdb_112810                  CCC1CC(C)C1CO       2.45010    1.040280    0.807230   1.2648   89.26 -0.2592  0.0745  0.3337  1542.1808  0.227923 -389.483781 -389.473047 -389.472103 -389.519441  39.929 -2284.545661 -2300.028818 -2314.255702 -2117.554848
112810  gdb_112811                  CCC1CC(C)C1OC       2.32124    1.128020    0.846620   1.0314   90.05 -0.2395  0.0766  0.3161  1509.9987  0.227349 -389.480628 -389.469835 -389.468890 -389.516655  39.560 -2282.567125 -2298.013259 -2312.239516 -2115.806608
112811  gdb_112812                  CCC1CC(O)C1CC       2.44168    1.044570    0.808720   1.4114   89.40 -0.2521  0.0722  0.3242  1547.9488  0.227893 -389.488800 -389.478078 -389.477134 -389.524432  39.997 -2287.695129 -2303.185816 -2317.412700 -2120.686746
112812  gdb_112813                  CCC1CC(O)C1CO       2.64320    1.035920    0.821790   3.1578   81.76 -0.2452  0.0608  0.3060  1477.1210  0.205108 -425.414535 -425.404290 -425.403346 -425.449721  38.225 -2104.759940 -2118.772216 -2131.813108 -1950.586626
112813  gdb_112814                  CCC1CC(O)C1OC       2.44561    1.126820    0.860800   1.3063   82.44 -0.2393  0.0688  0.3081  1446.8211  0.204443 -425.408468 -425.398177 -425.397232 -425.443963  37.897 -2100.952843 -2114.936253 -2127.976518 -1946.973429
112814  gdb_112815                  CCC1OC(C)C1CC       2.30214    1.098010    0.865580   1.6325   89.09 -0.2372  0.0781  0.3153  1508.3335  0.227393 -389.491761 -389.480907 -389.479963 -389.528526  39.611 -2289.553183 -2304.961039 -2319.187923 -2123.255768
112815  gdb_112816                  CCC1OC(C)C1CO       2.43938    1.095820    0.863050   2.0979   82.23 -0.2378  0.0683  0.3061  1449.8856  0.204079 -425.413062 -425.402489 -425.401545 -425.449223  38.286 -2103.835619 -2117.642072 -2130.682964 -1950.274127
112816  gdb_112817                  CCC1OC(C)C1OC       2.30771    1.192180    0.923490   2.1811   82.87 -0.2423  0.0757  0.3180  1407.9884  0.203539 -425.409394 -425.398834 -425.397890 -425.445487  37.891 -2101.533916 -2115.348527 -2128.389419 -1947.929753
112817  gdb_112818                  CCN1CC(O)C1CO       2.43152    1.161440    0.940030   2.5386   79.87 -0.2073  0.0610  0.2684  1362.2817  0.193014 -441.453347 -441.443307 -441.442363 -441.488574  37.045 -1980.510648 -1993.762383 -2006.210279 -1832.740436
112818  gdb_112819                  COC1C(C)CC1CO       2.22086    1.171960    0.933570   1.2921   82.22 -0.2411  0.0714  0.3125  1387.9548  0.204021 -425.400315 -425.389710 -425.388766 -425.436157  38.260 -2095.836762 -2109.623135 -2122.664027 -1942.075094
112819  gdb_112820                  COC1C(C)OC1CO       2.35234    1.206650    0.950640   3.5688   75.20 -0.2452  0.0658  0.3110  1328.2500  0.180637 -461.331013 -461.320872 -461.319928 -461.366738  36.224 -1916.015900 -1928.315704 -1940.170604 -1775.295752
112820  gdb_112821                  COC1C(O)CC1CO       2.47914    1.133230    0.864870   2.1577   75.21 -0.2407  0.0684  0.3091  1382.0054  0.181017 -461.328534 -461.318437 -461.317493 -461.363932  36.651 -1914.460306 -1926.787720 -1938.642620 -1773.534962
112821  gdb_112822                  COC1CC(C)C1CO       2.05360    1.333300    0.900570   2.9770   82.33 -0.2456  0.0737  0.3193  1383.1368  0.205048 -425.406310 -425.396189 -425.395245 -425.441298  37.616 -2099.598678 -2113.688765 -2126.729657 -1945.301118
112822  gdb_112823                  COC1CC(C)C1OC       2.12973    1.335830    0.914850   1.3908   83.65 -0.2371  0.0754  0.3125  1382.2476  0.203653 -425.396165 -425.385662 -425.384718 -425.431720  37.870 -2093.232600 -2107.082978 -2120.123870 -1939.290837
112823  gdb_112824                  COC1CC(O)C1CO       2.61267    1.122490    0.874170   3.4654   74.71 -0.2516  0.0577  0.3094  1372.2471  0.181440 -461.330480 -461.320641 -461.319697 -461.365325  36.283 -1915.681438 -1928.170750 -1940.025650 -1774.409082
112824  gdb_112825                  COC1CC(O)C1OC       2.42639    1.260990    1.071130   1.9490   76.08 -0.2351  0.0673  0.3024  1261.6509  0.180386 -461.320379 -461.310395 -461.309451 -461.355255  36.245 -1909.342970 -1921.741292 -1933.596192 -1768.090066
112825  gdb_112826                  COC1CN(C)C1CO       2.38985    1.194420    0.867740   2.8496   80.17 -0.2162  0.0766  0.2928  1401.8829  0.192698 -441.439261 -441.428965 -441.428021 -441.475058  36.913 -1971.671556 -1984.762649 -1997.210545 -1824.259024
112826  gdb_112827                  OCC1CC(O)C1CO       2.67213    1.036810    0.824560   2.4652   74.16 -0.2551  0.0576  0.3126  1411.8690  0.182096 -461.334081 -461.324300 -461.323356 -461.368747  36.542 -1917.941098 -1930.466805 -1942.321705 -1776.556418
112827  gdb_112828                CC1CC(CO)C2CC12       2.78393    1.149270    0.922920   1.1536   84.96 -0.2600  0.0795  0.3395  1356.9812  0.206873 -388.292911 -388.283743 -388.282799 -388.326604  35.729 -2165.115638 -2179.804369 -2192.845261 -2010.261477
112828  gdb_112829                CC1CC(CO)C2CN12       2.98029    1.144310    0.938390   2.0192   81.45 -0.2263  0.0760  0.3022  1322.6205  0.195138 -404.331046 -404.322025 -404.321081 -404.364637  34.843 -2040.441522 -2054.333317 -2066.781213 -1891.900729
112829  gdb_112830                CC1CC(CO)C2OC12       2.92456    1.163500    0.944090   0.9526   77.91 -0.2554  0.0776  0.3329  1304.6064  0.182720 -424.220723 -424.211732 -424.210788 -424.254471  34.131 -1983.483785 -1996.505852 -2008.360752 -1841.779076
112830  gdb_112831                CC1CC(CO)N2CC12       2.86161    1.226830    1.106120   0.9786   80.85 -0.2306  0.0772  0.3078  1226.5004  0.195656 -404.331699 -404.322845 -404.321901 -404.364995  34.595 -2040.851286 -2054.847874 -2067.295770 -1892.125378
112831  gdb_112832                CC1OC(CO)C2CC12       2.67949    1.303230    1.009100   2.6846   78.09 -0.2470  0.0807  0.3277  1243.8757  0.183253 -424.223089 -424.214359 -424.213415 -424.256374  33.868 -1984.968472 -1998.154318 -2010.009218 -1842.973225
112832  gdb_112833                CC1OC(CO)C2NC12       2.69601    1.336470    1.041440   3.7266   74.92 -0.2355  0.0680  0.3036  1204.3053  0.171720 -440.262551 -440.253912 -440.252968 -440.295905  33.079 -1861.127061 -1873.480830 -1884.742734 -1725.552486
112833  gdb_112834                CC1OC(CO)C2OC12       2.73945    1.345200    1.051740   2.8484   71.12 -0.2512  0.0803  0.3315  1180.8422  0.158877 -460.145680 -460.137120 -460.136175 -460.179065  32.301 -1800.060395 -1811.575185 -1822.243465 -1671.242837
112834  gdb_112835                CCC1CC(C)C2CC12       2.75012    1.135380    0.914320   0.2407   92.10 -0.2588  0.0840  0.3428  1422.9862  0.230295 -352.371690 -352.362302 -352.361358 -352.405555  37.005 -2350.883402 -2367.211814 -2381.438698 -2183.022235
112835  gdb_112836                CCC1CC(C)C2OC12       2.88986    1.149240    0.935130   1.7440   85.01 -0.2530  0.0877  0.3407  1370.1286  0.206180 -388.299757 -388.290566 -388.289622 -388.333613  35.393 -2169.411565 -2184.085863 -2197.126755 -2014.659688
112836  gdb_112837                CCC1CC(O)C2CC12       2.82584    1.136470    0.919260   1.4367   84.92 -0.2521  0.0758  0.3279  1368.2647  0.206763 -388.295026 -388.285848 -388.284904 -388.328817  35.800 -2166.442820 -2181.125275 -2194.166167 -2011.650154
112837  gdb_112838                CCC1CC(O)C2CN12       3.52113    1.087670    0.942360   2.0268   81.48 -0.2280  0.0680  0.2960  1328.2122  0.194963 -404.332282 -404.323213 -404.322268 -404.365992  34.968 -2041.217124 -2055.078797 -2067.526066 -1892.751004
112838  gdb_112839                CCC1CC(O)C2NC12       2.91480    1.145750    0.938180   2.2981   81.11 -0.2354  0.0719  0.3072  1334.1502  0.195840 -404.340465 -404.331557 -404.330613 -404.374109  34.662 -2046.352030 -2060.314732 -2072.762628 -1897.844495
112839  gdb_112840                CCC1CC(O)C2OC12       2.96150    1.149380    0.940580   1.8790   77.37 -0.2509  0.0777  0.3285  1315.6442  0.182904 -424.223541 -424.214674 -424.213730 -424.257230  33.993 -1985.252106 -1998.351984 -2010.206884 -1843.510373
112840  gdb_112841                CCC1OC(C)C2CC12       2.67327    1.274330    0.993790   1.3086   85.69 -0.2462  0.0883  0.3345  1313.6621  0.206153 -388.300766 -388.291615 -388.290671 -388.334461  35.493 -2170.044721 -2184.744120 -2197.785012 -2015.191815
112841  gdb_112842                CCC1OC(C)C2NC12       2.69747    1.300730    1.021490   2.5797   82.56 -0.2358  0.0746  0.3104  1276.2645  0.194596 -404.340218 -404.331140 -404.330195 -404.373980  34.723 -2046.197035 -2060.053061 -2072.500330 -1897.763546
112842  gdb_112843                CCC1OC(C)C2OC12       2.74075    1.308900    1.031340   1.8714   78.69 -0.2517  0.0911  0.3428  1252.5778  0.181798 -424.223828 -424.214836 -424.213892 -424.257597  33.936 -1985.432201 -1998.453640 -2010.308540 -1843.740669
112843  gdb_112844                COC1CC(C)C2CC12       2.90142    1.177360    0.953780   1.1533   85.67 -0.2422  0.0821  0.3243  1342.3937  0.206348 -388.286827 -388.277637 -388.276693 -388.320687  35.371 -2161.297873 -2175.972799 -2189.013691 -2006.548506
112844  gdb_112845                COC1CC(C)C2NC12       3.01719    1.177530    0.959550   1.8096   82.43 -0.2305  0.0761  0.3067  1319.6070  0.194936 -404.328107 -404.319032 -404.318087 -404.361918  34.564 -2038.597273 -2052.455182 -2064.902451 -1890.194532
112845  gdb_112846                COC1CC(C)C2OC12       3.08417    1.180310    0.964920   2.6744   78.54 -0.2476  0.0819  0.3295  1299.2009  0.182122 -424.212148 -424.203154 -424.202210 -424.245965  33.793 -1978.102896 -1991.123080 -2002.977980 -1836.441484
112846  gdb_112847                COC1CC(C)N2CC12       3.09409    1.177980    0.973360   1.8183   82.05 -0.2289  0.0820  0.3109  1306.1910  0.194610 -404.323683 -404.314648 -404.313704 -404.357397  34.494 -2035.821174 -2049.704183 -2062.152079 -1887.357564
112847  gdb_112848                COC1CC(O)C2CC12       2.98435    1.178480    0.958320   2.1805   78.58 -0.2424  0.0725  0.3149  1288.3792  0.182852 -424.209846 -424.200891 -424.199946 -424.243571  34.140 -1976.658370 -1989.703027 -2001.557300 -1834.939227
112848  gdb_112849                COC1CC(O)C2NC12       3.10820    1.177850    0.968710   1.8656   74.75 -0.2411  0.0705  0.3116  1262.3530  0.171800 -440.253544 -440.244844 -440.243899 -440.287128  33.048 -1855.475087 -1867.790579 -1879.051855 -1720.044840
112849  gdb_112850                COC1CC(O)C2OC12       3.16597    1.180020    0.970120   2.1391   70.98 -0.2545  0.0739  0.3285  1245.0936  0.158828 -460.135937 -460.127271 -460.126327 -460.169560  32.400 -1793.946575 -1805.394849 -1816.063757 -1665.278364
112850  gdb_112851                COC1OC(C)C2CC12       2.79364    1.333080    1.046210   1.2311   79.07 -0.2545  0.0901  0.3445  1231.3930  0.182434 -424.220811 -424.211878 -424.210934 -424.254491  33.731 -1983.539006 -1996.597469 -2008.452369 -1841.791626
112851  gdb_112852                COC1OC(C)C2NC12       2.83860    1.348040    1.065320   2.4512   75.91 -0.2402  0.0741  0.3143  1202.9093  0.170860 -440.257319 -440.248487 -440.247543 -440.291038  32.941 -1857.843933 -1870.076594 -1881.338498 -1722.498400
112852  gdb_112853                COC1OC(C)C2OC12       2.88706    1.356610    1.076090   2.4205   72.02 -0.2560  0.0780  0.3340  1179.7757  0.158057 -460.140364 -460.131602 -460.130658 -460.174147  32.159 -1796.724557 -1808.112590 -1818.781498 -1668.156748
112853  gdb_112854                OCC1CC(O)C2CC12       2.86013    1.151170    0.928580   1.3706   77.76 -0.2520  0.0751  0.3271  1301.6653  0.183397 -424.216272 -424.207338 -424.206394 -424.249846  34.494 -1980.690743 -1993.748578 -2005.603478 -1838.876846
112854  gdb_112855                OCC1CC(O)C2CN12       2.16957    1.754620    1.467340   2.6469   73.34 -0.2290  0.0521  0.2811  1011.3983  0.172832 -440.249147 -440.241000 -440.240056 -440.281680  32.436 -1852.715930 -1865.378434 -1876.640338 -1716.626171
112855  gdb_112856                OCC1CC(O)C2NC12       2.94933    1.159400    0.947110   3.0814   73.97 -0.2369  0.0711  0.3080  1268.7624  0.172336 -440.261313 -440.252595 -440.251651 -440.294852  33.433 -1860.350204 -1872.654401 -1883.916305 -1724.891719
112856  gdb_112857                OCC1CC(O)C2OC12       2.99725    1.163840    0.949810   2.2196   70.27 -0.2517  0.0712  0.3230  1250.0549  0.159397 -460.144316 -460.135645 -460.134701 -460.177899  32.748 -1799.204472 -1810.649609 -1821.318517 -1670.511162
112857  gdb_112858                 CC1=CC(O)CC1CO       2.33548    1.265710    0.998070   1.8921   81.05 -0.2378  0.0175  0.2553  1277.0047  0.181840 -424.236773 -424.226954 -424.226010 -424.271600  36.462 -1993.555305 -2006.057794 -2017.912694 -1852.527677
112858  gdb_112859               CC1CC(CO)C(C)=C1       2.83512    1.081490    0.844240   1.3037   89.17 -0.2226  0.0352  0.2578  1446.9190  0.205065 -388.311733 -388.301636 -388.300692 -388.346605  37.772 -2176.926612 -2191.032387 -2204.073279 -2022.812285
112859  gdb_112860               CC1OC(CO)C(C)=C1       1.84907    1.564840    0.954650   2.7465   81.59 -0.2311  0.0158  0.2470  1302.4306  0.181268 -424.240604 -424.230881 -424.229937 -424.275373  35.954 -1995.959292 -2008.522022 -2020.376922 -1854.895269
112860  gdb_112861                 CCC1CC(C)C=C1C       2.06691    1.232260    0.833350   0.3056   96.18 -0.2240  0.0339  0.2579  1513.5614  0.228478 -352.390251 -352.379946 -352.379001 -352.425295  39.028 -2362.530597 -2378.283583 -2392.509839 -2195.409262
112861  gdb_112862                 CCC1CC(O)C=C1C       2.08521    1.234900    0.838330   2.0636   88.48 -0.2350  0.0201  0.2551  1455.1874  0.205121 -388.315253 -388.305213 -388.304269 -388.350225  37.758 -2179.135444 -2193.276987 -2206.317879 -2025.083867
112862  gdb_112863                 CCC1OC(C)C=C1C       1.88717    1.479080    0.927370   1.5428   89.29 -0.2247  0.0243  0.2490  1380.9502  0.204162 -388.317689 -388.307534 -388.306590 -388.352802  37.664 -2180.664056 -2194.733435 -2207.774327 -2026.700958
112863  gdb_112864                 COC1CC(C)C=C1C       2.71378    1.128540    0.860000   1.1241   89.91 -0.2309  0.0275  0.2584  1446.1003  0.204515 -388.304920 -388.294751 -388.293807 -388.340116  37.481 -2172.651394 -2186.711988 -2199.752880 -2018.740379
112864  gdb_112865                 COC1CC(O)C=C1C       2.12940    1.451610    1.076310   2.9281   81.32 -0.2405  0.0089  0.2494  1232.4764  0.181572 -424.229178 -424.219391 -424.218447 -424.264780  35.798 -1988.789374 -2001.311944 -2013.166844 -1848.248066
112865  gdb_112866                 COC1OC(C)C=C1C       1.94396    1.600340    1.017130   0.8161   82.10 -0.2427  0.0175  0.2602  1269.9671  0.180649 -424.241023 -424.231140 -424.230196 -424.275939  35.852 -1996.222218 -2008.684547 -2020.539447 -1855.250439
112866  gdb_112867               CC1CC(=O)C(CO)O1       1.99854    1.548040    1.038340   3.2667   71.45 -0.2495 -0.0324  0.2171  1196.6829  0.158070 -460.185313 -460.176169 -460.175225 -460.219887  33.628 -1824.930459 -1836.078784 -1846.747692 -1696.859010
112867  gdb_112868               CC1CC(CO)C(=N)O1       3.30505    1.113210    0.887620   4.1980   76.88 -0.2504  0.0189  0.2692  1330.7305  0.172049 -440.319298 -440.310499 -440.309555 -440.352934  33.393 -1896.736314 -1908.989682 -1920.251586 -1761.338697
112868  gdb_112869               CC1CC(CO)C(=O)C1       3.24446    1.054340    0.840480   3.8604   78.80 -0.2470 -0.0278  0.2193  1401.2333  0.182566 -424.268167 -424.259024 -424.258079 -424.302154  34.730 -2013.255322 -2026.182008 -2038.036280 -1871.700587
112869  gdb_112870               CC1CC(CO)C(=O)N1       3.25342    1.106490    0.883210   5.1868   76.06 -0.2497  0.0229  0.2727  1336.6997  0.172431 -440.342438 -440.333546 -440.332602 -440.376123  33.723 -1911.256872 -1923.451882 -1934.713786 -1775.890003
112870  gdb_112871               CC1CC(CO)C(=O)O1       3.33661    1.120220    0.895560   4.6905   71.81 -0.2635  0.0028  0.2664  1307.9378  0.159802 -460.219616 -460.210903 -460.209959 -460.253235  32.589 -1846.455900 -1857.874681 -1868.543589 -1717.785180
112871  gdb_112872               CC1OC(CO)C(=N)O1       2.27284    1.403780    0.930180   3.2131   69.91 -0.2696  0.0168  0.2864  1252.8493  0.147154 -476.240476 -476.231539 -476.230595 -476.274631  32.652 -1710.941567 -1721.330606 -1731.406518 -1588.984565
112872  gdb_112873               CC1OC(CO)C(=O)O1       2.16109    1.651990    1.290210   1.7468   64.44 -0.2679 -0.0005  0.2674  1049.6335  0.135073 -496.141454 -496.132735 -496.131791 -496.175348  31.542 -1661.075309 -1670.712592 -1680.195508 -1545.692091
112873  gdb_112874                 CCC1CC(C)CC1=O       3.06516    1.041070    0.824490   2.7279   86.24 -0.2317 -0.0128  0.2189  1481.6779  0.205194 -388.342219 -388.332438 -388.331494 -388.377042  36.790 -2196.056852 -2210.360919 -2223.401811 -2041.911776
112874  gdb_112875                 CCC1CC(C)NC1=O       2.45221    1.255900    1.008950   3.6963   82.69 -0.2340  0.0366  0.2706  1304.7567  0.195080 -404.412585 -404.402970 -404.402026 -404.447440  35.852 -2091.607979 -2105.127033 -2117.574929 -1943.860357
112875  gdb_112876                 CCC1CC(C)OC1=N       2.38297    1.299010    1.036110   3.0549   83.42 -0.2519  0.0318  0.2837  1286.3496  0.194669 -404.387720 -404.378173 -404.377229 -404.422446  35.575 -2076.004967 -2089.566692 -2102.014588 -1928.176397
112876  gdb_112877                 CCC1CC(C)OC1=O       2.47536    1.280170    1.031820   4.1655   78.35 -0.2576  0.0162  0.2738  1272.1802  0.182570 -424.290578 -424.281172 -424.280227 -424.325358  34.588 -2027.318427 -2040.080077 -2051.934350 -1886.261306
112877  gdb_112878                 CCC1CC(O)CC1=O       3.09183    1.047480    0.827160   2.1362   78.94 -0.2351 -0.0177  0.2174  1420.1942  0.181678 -424.265079 -424.255564 -424.254620 -424.299707  35.587 -2011.317575 -2024.010827 -2035.865727 -1870.165073
112878  gdb_112879                 CCC1CN(C)CC1=O       2.40039    1.298320    1.035150   2.1950   81.92 -0.2065 -0.0190  0.1875  1278.6742  0.193657 -404.365769 -404.356052 -404.355108 -404.400959  35.794 -2062.230517 -2075.685565 -2088.133461 -1914.693111
112879  gdb_112880                 CCC1OC(C)CC1=O       2.02057    1.478800    1.018140   1.8442   78.79 -0.2434 -0.0242  0.2192  1268.1386  0.181094 -424.263706 -424.254153 -424.253209 -424.298603  35.274 -2010.456005 -2023.125412 -2034.980312 -1869.472303
112880  gdb_112881                 CCC1OC(C)OC1=N       2.28549    1.368440    0.918360   1.9578   77.26 -0.2661  0.0245  0.2906  1320.0676  0.170208 -440.319731 -440.310402 -440.309458 -440.354213  34.202 -1897.008025 -1908.928814 -1920.190718 -1762.141281
112881  gdb_112882                 CCC1OC(C)OC1=O       2.28764    1.374600    0.924950   2.9743   72.32 -0.2675  0.0064  0.2739  1297.3834  0.158039 -460.220938 -460.211765 -460.210820 -460.255355  33.222 -1847.285467 -1858.415594 -1869.083875 -1719.115499
112882  gdb_112883                 CCN1CC(C)CC1=O       2.52789    1.197850    0.892280   3.6519   83.69 -0.2310  0.0387  0.2697  1391.5412  0.194837 -404.411775 -404.402120 -404.401176 -404.446776  35.501 -2091.099696 -2104.593650 -2117.041546 -1943.443691
112883  gdb_112884                 CCN1CC(C)NC1=O       2.60610    1.235570    0.938200   3.8298   80.16 -0.2280  0.0655  0.2935  1331.3984  0.183739 -420.470802 -420.461292 -420.460348 -420.505643  34.891 -1979.535499 -1992.231261 -2004.086161 -1838.156466
112884  gdb_112885                 CCN1CC(C)OC1=O       2.65177    1.254410    0.962350   4.7731   76.00 -0.2416  0.0594  0.3010  1296.3850  0.171189 -440.350935 -440.341544 -440.340599 -440.385980  33.699 -1916.588816 -1928.470699 -1939.731975 -1782.075359
112885  gdb_112886                 CCN1CC(O)CC1=O       2.25869    1.375190    1.024060   3.2125   76.44 -0.2348  0.0365  0.2713  1243.9782  0.171253 -440.334725 -440.325354 -440.324410 -440.369621  34.153 -1906.416895 -1918.311328 -1929.573232 -1771.809940
112886  gdb_112887               CN1CC(CO)C(=O)C1       2.57838    1.294390    1.060950   2.8098   74.65 -0.2186 -0.0328  0.1858  1206.2808  0.171032 -440.291215 -440.282170 -440.281226 -440.325272  33.753 -1879.113979 -1891.212980 -1902.474884 -1743.980543
112887  gdb_112888                 CNC1CC(C)OC1=O       2.32698    1.432350    1.130870   4.4259   75.40 -0.2332  0.0123  0.2455  1183.7954  0.171585 -440.325859 -440.316751 -440.315807 -440.359763  33.749 -1900.853400 -1912.912868 -1924.174772 -1765.623956
112888  gdb_112889                 COC1CC(C)CC1=O       3.07584    1.100810    0.857450   2.4541   79.74 -0.2219 -0.0213  0.2006  1398.5761  0.181225 -424.253483 -424.243912 -424.242968 -424.288183  35.236 -2004.040980 -2016.699092 -2028.553992 -1862.933659
112889  gdb_112890                 COC1CC(C)NC1=O       2.31290    1.446700    1.129440   2.8228   76.23 -0.2271  0.0233  0.2504  1180.6702  0.171290 -440.326857 -440.317599 -440.316655 -440.360982  34.179 -1901.479654 -1913.444996 -1924.706900 -1766.388889
112890  gdb_112891                 COC1CC(C)OC1=N       2.26030    1.499360    1.155480   2.0647   77.03 -0.2512  0.0185  0.2697  1166.5803  0.170964 -440.303170 -440.294019 -440.293075 -440.337115  33.868 -1886.615849 -1898.648334 -1909.910238 -1751.412132
112891  gdb_112892                 COC1CC(C)OC1=O       2.31470    1.484950    1.159090   3.3579   71.96 -0.2470  0.0028  0.2498  1148.2103  0.158745 -460.203851 -460.194799 -460.193854 -460.237843  32.959 -1836.563221 -1847.769276 -1858.437557 -1708.126561
112892  gdb_112893                 COC1CC(O)CC1=O       3.10163    1.107870    0.860430   2.4982   72.51 -0.2264 -0.0264  0.2001  1338.5199  0.157638 -460.175839 -460.166523 -460.165579 -460.210372  34.052 -1818.985439 -1830.025832 -1840.694740 -1690.888261
112893  gdb_112894                 COC1CN(C)CC1=O       2.29595    1.481270    1.139140   1.3300   75.53 -0.2062 -0.0303  0.1759  1167.2440  0.169831 -440.278971 -440.269560 -440.268616 -440.313531  34.179 -1871.430758 -1883.300091 -1894.561995 -1736.612960
112894  gdb_112895                 COC1OC(C)CC1=O       1.94060    1.726360    1.103820   2.5142   71.78 -0.2460 -0.0307  0.2153  1162.3800  0.157549 -460.182558 -460.173262 -460.172318 -460.217450  33.483 -1823.201672 -1834.254615 -1844.923523 -1695.329770
112895  gdb_112896                 OCC1CC(O)CC1=O       3.27300    1.060460    0.843420   3.5954   71.60 -0.2490 -0.0323  0.2167  1340.2350  0.158996 -460.190805 -460.181915 -460.180971 -460.224607  33.560 -1828.376738 -1839.684451 -1850.353359 -1699.820852
112896  gdb_112897                CC1CC(C)C(CO)C1       1.93447    1.283390    0.864860   1.2232   88.66 -0.2611  0.0777  0.3388  1457.8504  0.229292 -389.509941 -389.499693 -389.498749 -389.545297  38.970 -2300.961296 -2316.749423 -2330.976307 -2133.779721
112897  gdb_112898                CC1CC(C)C(CO)O1       1.79981    1.554420    0.962800   2.9256   81.52 -0.2420  0.0762  0.3183  1325.3788  0.205841 -425.442374 -425.432628 -425.431684 -425.476918  37.020 -2122.229163 -2136.554566 -2149.595458 -1967.652988
112898  gdb_112899                CC1CC(CO)C(C)O1       2.39487    1.161190    0.877240   1.8974   82.12 -0.2381  0.0746  0.3128  1409.5734  0.205126 -425.438758 -425.428692 -425.427748 -425.473894  37.537 -2119.960090 -2134.084690 -2147.125582 -1965.755401
112899  gdb_112900                CC1CC(O)C(CO)C1       2.99776    1.051250    0.851160   3.3008   81.40 -0.2438  0.0580  0.3017  1425.0144  0.206462 -425.441352 -425.431621 -425.430677 -425.476274  37.217 -2121.587849 -2135.922664 -2148.963556 -1967.248873
112900  gdb_112901                CC1CC(O)C(CO)O1       2.37126    1.292390    1.055040   3.8536   74.52 -0.2432  0.0601  0.3033  1241.2176  0.182103 -461.366209 -461.356644 -461.355699 -461.400753  35.883 -1938.101707 -1950.762956 -1962.617229 -1796.640471
112901  gdb_112902                  CC1CC(O)CC1CO       1.97385    1.553290    1.129850   3.1931   80.38 -0.2442  0.0645  0.3086  1209.8455  0.206970 -425.436388 -425.426941 -425.425996 -425.470205  36.843 -2118.472894 -2132.985922 -2146.026187 -1963.440520
112902  gdb_112903                CC1OC(C)C(CO)O1       1.89574    1.577580    1.000870   1.9077   74.80 -0.2502  0.0801  0.3303  1260.6273  0.181622 -461.373331 -461.363747 -461.362803 -461.407938  35.569 -1942.570826 -1955.220153 -1967.075053 -1801.149123
112903  gdb_112904                  CCC1CC(C)CC1C       2.16476    1.141180    0.832680   0.1686   95.75 -0.2927  0.0774  0.3701  1552.2510  0.252620 -353.588461 -353.577917 -353.576973 -353.624409  40.256 -2486.566536 -2503.946653 -2519.359529 -2306.641508
112904  gdb_112905                  CCC1CC(C)CC1O       2.95740    1.050960    0.947770   1.2964   88.39 -0.2594  0.0660  0.3254  1421.9559  0.229268 -389.516543 -389.506307 -389.505363 -389.551991  38.887 -2305.104111 -2320.899767 -2335.126651 -2137.980266
112905  gdb_112906                  CCC1CC(C)OC1C       2.38813    1.141840    0.872640   1.4522   89.07 -0.2368  0.0814  0.3182  1473.1265  0.228608 -389.517915 -389.507650 -389.506706 -389.553192  38.780 -2305.965053 -2321.742512 -2335.969396 -2138.733905
112906  gdb_112907                  CCC1CC(O)CC1C       1.96384    1.252970    0.848890   1.4457   88.50 -0.2561  0.0744  0.3305  1474.3593  0.229277 -389.512059 -389.501867 -389.500923 -389.547280  39.003 -2302.290360 -2318.113627 -2332.340511 -2135.024071
112907  gdb_112908                  CCC1CC(O)CC1O       2.52266    1.174950    1.025760   2.4320   81.09 -0.2468  0.0616  0.3084  1315.0881  0.206618 -425.445494 -425.436053 -425.435108 -425.479679  36.756 -2124.186991 -2138.703784 -2151.744049 -1969.385541
112908  gdb_112909                  CCC1OC(C)CC1C       1.81504    1.475700    0.931720   1.4699   89.17 -0.2372  0.0826  0.3199  1406.0828  0.228507 -389.518887 -389.508586 -389.507641 -389.554287  38.849 -2306.574992 -2322.329860 -2336.556117 -2139.421027
112909  gdb_112910                  CCC1OC(C)CC1O       2.38269    1.257240    1.031180   2.5475   82.11 -0.2372  0.0658  0.3030  1314.8996  0.204961 -425.444002 -425.434007 -425.433063 -425.478924  37.505 -2123.250748 -2137.419901 -2150.460793 -1968.911771
112910  gdb_112911                  CCC1OC(C)OC1C       1.92343    1.497020    0.972450   0.9904   82.35 -0.2487  0.0906  0.3393  1337.2202  0.204495 -425.450784 -425.440741 -425.439797 -425.485884  37.264 -2127.506514 -2141.645546 -2154.686438 -1973.279234
112911  gdb_112912                  COC1CC(C)CC1C       1.99707    1.352130    0.950060   1.0299   89.31 -0.2447  0.0773  0.3219  1398.4217  0.228663 -389.507907 -389.497594 -389.496650 -389.543477  38.645 -2299.684943 -2315.432281 -2329.659165 -2132.637655
112912  gdb_112913                  COC1CC(C)CC1O       2.90505    1.095320    0.871860   1.4554   82.12 -0.2432  0.0717  0.3150  1419.0960  0.205733 -425.434214 -425.424399 -425.423455 -425.469400  37.030 -2117.108689 -2131.390794 -2144.431686 -1962.935376
112913  gdb_112914                  COC1CC(C)OC1C       2.24490    1.300180    0.932510   2.1162   82.92 -0.2411  0.0819  0.3229  1369.8412  0.204564 -425.434537 -425.424482 -425.423538 -425.469828  37.102 -2117.311375 -2131.442878 -2144.483770 -1963.203950
112914  gdb_112915                  COC1CC(O)CC1C       1.99763    1.378240    0.965230   2.2954   82.15 -0.2429  0.0740  0.3169  1336.8821  0.205078 -425.431048 -425.420978 -425.420034 -425.466467  37.469 -2115.121996 -2129.244086 -2142.284978 -1961.094892
112915  gdb_112916                  COC1CC(O)CC1O       2.58080    1.246390    1.088210   3.1247   74.73 -0.2408  0.0607  0.3015  1229.1357  0.182444 -461.356721 -461.347433 -461.346489 -461.391023  35.277 -1932.147902 -1944.982971 -1956.837871 -1790.534808
112916  gdb_112917                  COC1OC(C)CC1C       1.89665    1.601410    1.045850   0.5591   82.14 -0.2523  0.0863  0.3386  1279.0316  0.204965 -425.446457 -425.436421 -425.435477 -425.481536  37.035 -2124.791282 -2138.934708 -2151.975600 -1970.550825
112917  gdb_112918                  COC1OC(C)CC1O       1.97850    1.574060    1.049970   1.3991   74.76 -0.2553  0.0855  0.3408  1230.8206  0.181897 -461.372214 -461.362640 -461.361695 -461.406802  35.485 -1941.869899 -1954.525500 -1966.379773 -1800.436273
112918  gdb_112919                  OCC1CC(O)CC1O       2.52200    1.204060    1.049100   1.4500   73.93 -0.2484  0.0614  0.3097  1242.1500  0.183296 -461.367067 -461.357868 -461.356924 -461.401104  35.426 -1938.640110 -1951.531027 -1963.385927 -1796.860726
112919  gdb_112920                 CC1CC(CO)N=CO1       3.64625    1.025760    0.839920   3.2985   76.89 -0.2475  0.0157  0.2631  1380.5865  0.172082 -440.306623 -440.297835 -440.296891 -440.340168  33.214 -1888.782637 -1901.042908 -1912.304812 -1753.327917
112920  gdb_112921                 CC1CC=CC(CO)C1       3.14275    0.991800    0.795890   1.3662   88.08 -0.2330  0.0319  0.2649  1496.9571  0.206508 -388.310842 -388.301333 -388.300389 -388.344946  36.431 -2176.367502 -2190.842252 -2203.883144 -2021.771247
112921  gdb_112922                 CC1CC=CC(CO)O1       2.49111    1.308610    1.028920   2.2662   80.64 -0.2465  0.0194  0.2660  1255.5333  0.182676 -424.236828 -424.227771 -424.226827 -424.270577  34.600 -1993.589818 -2006.570469 -2018.425369 -1851.885736
112922  gdb_112923                 CCC1CC(C)CC=C1       3.06381    0.982660    0.788570   0.2127   95.48 -0.2343  0.0299  0.2643  1570.8513  0.229831 -352.388711 -352.378925 -352.377981 -352.423191  37.767 -2361.564233 -2377.642896 -2391.869780 -2194.088984
112923  gdb_112924                 CCC1CC(C)OC=N1       3.54057    1.010640    0.829240   2.1581   84.36 -0.2441  0.0267  0.2708  1459.1892  0.194780 -404.381537 -404.372207 -404.371263 -404.415669  35.121 -2072.125079 -2085.822973 -2098.270869 -1923.923769
112924  gdb_112925                 CCC1CC(O)CC=C1       3.11804    0.988470    0.792890   1.1914   88.18 -0.2396  0.0249  0.2645  1509.0879  0.206414 -388.313202 -388.303681 -388.302737 -388.347474  36.539 -2177.848423 -2192.315643 -2205.356535 -2023.357590
112925  gdb_112926                 CCC1OC(C)CC=C1       2.41639    1.280930    0.890460   0.9549   88.60 -0.2409  0.0243  0.2652  1393.6506  0.205544 -388.314240 -388.304696 -388.303752 -388.348482  36.384 -2178.499777 -2192.952565 -2205.993457 -2023.990119
112926  gdb_112927                 COC1CC(C)CC=C1       3.07099    1.039720    0.821340   1.0467   88.84 -0.2384  0.0235  0.2620  1481.6255  0.205893 -388.303283 -388.293718 -388.292774 -388.337675  36.150 -2171.624161 -2186.063771 -2199.104663 -2017.208629
112927  gdb_112928                 COC1CC(O)CC=C1       3.12713    1.045960    0.826120   2.2544   81.61 -0.2437  0.0179  0.2616  1421.1774  0.182472 -424.227088 -424.217799 -424.216855 -424.261263  34.905 -1987.477880 -2000.312949 -2012.167849 -1846.041117
112928  gdb_112929                 COC1OC(C)CC=C1       2.55015    1.315080    0.915740   1.4951   81.57 -0.2490  0.0162  0.2652  1323.4687  0.181821 -424.232662 -424.223392 -424.222448 -424.266736  34.602 -1990.975615 -2003.822607 -2015.677507 -1849.475473
112929  gdb_112930                 OCC1CC(O)CC=C1       3.19745    0.997880    0.800230   0.5852   80.82 -0.2384  0.0268  0.2652  1435.3451  0.183057 -424.235443 -424.226192 -424.225248 -424.269345  35.221 -1992.720718 -2005.579632 -2017.434532 -1851.112644
112930  gdb_112931                 CC#CC1CC(CO)C1       4.73546    0.603410    0.588780   1.4063   89.65 -0.2365  0.0553  0.2918  1964.9496  0.180881 -387.054098 -387.043596 -387.042652 -387.091982  36.793 -2015.600951 -2027.675479 -2039.530379 -1876.747642
112931  gdb_112932                 CC#CC1CC(CO)O1       2.80181    0.852570    0.744850   2.8304   81.01 -0.2461  0.0225  0.2686  1597.5663  0.157606 -422.979344 -422.969395 -422.968451 -423.016470  34.631 -1832.358910 -1843.002718 -1853.671626 -1706.144888
112932  gdb_112933                 CCC1CC(C1)C#CC       6.17888    0.593660    0.571040   0.1583   97.11 -0.2358  0.0578  0.2937  2052.4379  0.204339 -351.132263 -351.121539 -351.120594 -351.170058  38.056 -2200.983425 -2214.696379 -2227.736644 -2048.959330
112933  gdb_112934                 CCC1CC(O1)C#CC       5.26393    0.647900    0.615210   1.6315   89.63 -0.2411  0.0332  0.2743  1910.5559  0.180291 -387.057235 -387.046692 -387.045748 -387.095532  36.425 -2017.569447 -2029.618247 -2041.473147 -1878.975299
112934  gdb_112935                 COC1CC(C1)C#CC       4.05886    0.682720    0.652730   1.1306   89.21 -0.2357  0.0570  0.2928  1824.0971  0.180417 -387.048628 -387.038163 -387.037219 -387.086610  36.382 -2012.168477 -2024.266223 -2036.121123 -1873.376664
112935  gdb_112936               CC(=O)C1CC(CO)C1       4.05370    0.778210    0.728670   2.6420   79.66 -0.2420 -0.0136  0.2284  1611.1819  0.180661 -424.234277 -424.224145 -424.223201 -424.270792  36.173 -1991.989042 -2004.295121 -2016.150021 -1852.020650
112936  gdb_112937               CC(=O)C1CC(CO)O1       2.80840    1.034480    0.920240   1.5144   71.66 -0.2419 -0.0243  0.2177  1339.9510  0.156796 -460.159422 -460.149663 -460.148719 -460.196106  34.350 -1808.683623 -1819.446030 -1830.114938 -1681.936218
112937  gdb_112938               CC(=O)N1CC(C1)CO       4.12561    0.822340    0.729180   4.7101   77.87 -0.2319  0.0359  0.2677  1563.9728  0.169325 -440.297802 -440.287516 -440.286572 -440.334861  35.203 -1883.247380 -1894.567643 -1905.829547 -1749.997727
112938  gdb_112939               CCC1CC(C1)C(C)=O       4.00937    0.813690    0.755980   2.4968   86.83 -0.2388 -0.0079  0.2309  1629.6197  0.203987 -388.312525 -388.302196 -388.301252 -388.348731  37.438 -2177.423600 -2191.383792 -2204.424684 -2024.146369
112939  gdb_112940               CCC1CC(C1)C(N)=O       4.16723    0.811960    0.768080   3.2686   83.34 -0.2403  0.0331  0.2734  1584.3075  0.193637 -404.384054 -404.373700 -404.372756 -404.421088  37.150 -2073.704519 -2086.759844 -2099.207740 -1927.324240
112940  gdb_112941       CCC1CC([NH2+]1)C([O-])=O       4.41882    0.821080    0.756120   5.5844   75.66 -0.2449  0.0187  0.2636  1538.7604  0.171448 -440.310292 -440.301134 -440.300190 -440.345043  33.548 -1891.084968 -1903.113060 -1914.374964 -1756.387023
112941  gdb_112942               CCC1CC(O1)C(C)=O       3.86099    0.876770    0.758990   1.8584   79.49 -0.2326 -0.0157  0.2169  1552.1077  0.179680 -424.238350 -424.228107 -424.227163 -424.275483  36.005 -1994.544887 -2006.781312 -2018.636212 -1854.964295
112942  gdb_112943               CCC1CC(O1)C(N)=O       4.19861    0.873990    0.775540   3.0000   75.73 -0.2332  0.0316  0.2648  1502.9952  0.170319 -440.313931 -440.304229 -440.303285 -440.349492  35.137 -1893.368473 -1905.055201 -1916.317105 -1759.178811
112943  gdb_112944               CCC1CN(C1)C(=O)C       4.02553    0.815880    0.724260   4.0769   85.01 -0.2310  0.0368  0.2677  1639.6883  0.192779 -404.377794 -404.367277 -404.366333 -404.415185  36.498 -2069.776313 -2082.729354 -2095.177250 -1923.620054
112944  gdb_112945               CCC1CN(C1)C(=O)N       4.42484    0.815980    0.721900   3.8035   80.79 -0.2316  0.0571  0.2887  1603.2646  0.182964 -420.439923 -420.430115 -420.429171 -420.475303  35.699 -1960.158648 -1972.667413 -1984.522313 -1819.117843
112945  gdb_112946        CC[NH+]1CC(C1)C([O-])=O       3.17488    1.080530    0.954040  11.8299   76.25 -0.1751  0.0008  0.1759  1300.6610  0.171880 -440.254682 -440.245537 -440.244593 -440.289984  33.315 -1856.189192 -1868.225442 -1879.487346 -1721.837005
112946  gdb_112947       C[NH2+]C1CC(C1)C([O-])=O       3.88084    0.892440    0.846170  16.9223   79.14 -0.1481 -0.0233  0.1248  1424.8809  0.171614 -440.225672 -440.216341 -440.215397 -440.260789  33.827 -1837.985156 -1849.904690 -1861.166594 -1703.516880
112947  gdb_112948               COC1CC(C1)C(C)=O       4.21747    0.840730    0.787400   1.7280   80.13 -0.2432 -0.0117  0.2316  1536.0475  0.180106 -424.228984 -424.218900 -424.217956 -424.265118  35.811 -1988.667637 -2001.003837 -2012.858737 -1848.460164
112948  gdb_112949               COC1CC(C1)C(N)=O       4.40840    0.833260    0.802100   3.0327   76.75 -0.2417  0.0307  0.2725  1493.2295  0.169833 -440.300945 -440.290866 -440.289922 -440.337476  35.511 -1885.219641 -1896.669798 -1907.931702 -1751.638663
112949  gdb_112950               CC(=O)N1CC(C1)OC       4.21968    0.843290    0.750230   3.6385   78.48 -0.2342  0.0328  0.2670  1550.8709  0.168857 -440.291867 -440.281686 -440.280742 -440.328487  34.876 -1879.523114 -1890.909265 -1902.171169 -1745.997984
112950  gdb_112951               COC1CN(C1)C(=O)N       4.76277    0.837000    0.739840   3.0273   74.31 -0.2338  0.0541  0.2878  1523.3478  0.158989 -456.354068 -456.344514 -456.343570 -456.389273  34.075 -1769.950630 -1780.841049 -1791.509957 -1641.914949
112951  gdb_112952               NC(=O)C1CC(CO)C1       3.25201    0.967630    0.870410   4.5592   75.46 -0.2459  0.0249  0.2708  1383.3650  0.170560 -440.305221 -440.295205 -440.294261 -440.341813  35.804 -1887.902870 -1899.392559 -1910.654463 -1754.360169
112952  gdb_112953               NC(=O)C1CC(CO)O1       3.19299    1.028900    0.901710   1.3404   67.95 -0.2423  0.0223  0.2645  1305.5843  0.147141 -476.234436 -476.225110 -476.224165 -476.269700  33.705 -1707.151412 -1717.296350 -1727.371635 -1585.890318
112953  gdb_112954               C1C(CN1C(=O)N)CO       4.45950    0.825550    0.731130   4.7603   73.60 -0.2328  0.0553  0.2880  1523.0159  0.159488 -456.360064 -456.350474 -456.349530 -456.395288  34.415 -1773.713174 -1784.581003 -1795.249911 -1645.689416
112954  gdb_112955       [NH3+]CC1CC(C1)C([O-])=O       3.62814    0.934510    0.855510  18.7103   79.92 -0.1367 -0.0458  0.0909  1392.1293  0.171970 -440.209902 -440.200592 -440.199648 -440.245407  33.735 -1828.089339 -1840.022050 -1851.283954 -1693.864537
112955  gdb_112956       NCC1CC([NH2+]1)C([O-])=O       4.31228    0.844050    0.780610   6.5706   72.23 -0.2418  0.0208  0.2626  1472.9297  0.161041 -456.353850 -456.344919 -456.343975 -456.388268  32.743 -1769.813833 -1781.095190 -1791.764098 -1641.284302
112956  gdb_112957       [NH3+]CC1CC(O1)C([O-])=O       3.74810    0.796310    0.727780   6.4666   69.19 -0.2603  0.0138  0.2741  1547.8865  0.146486 -476.207233 -476.197675 -476.196731 -476.243596  33.959 -1690.081285 -1700.080641 -1710.156553 -1569.509823
112957  gdb_112958       OCC1CC([NH2+]1)C([O-])=O       3.90385    0.916140    0.858680   5.1775   67.92 -0.2459  0.0156  0.2615  1358.8147  0.148075 -476.232022 -476.223138 -476.222193 -476.266618  32.171 -1705.636605 -1716.058902 -1726.134187 -1583.956335
112958  gdb_112959                CC(C)C1CC(CO)C1       3.76347    0.739220    0.660670   1.2764   89.89 -0.2608  0.0775  0.3383  1796.7212  0.227602 -389.486904 -389.476167 -389.475223 -389.522951  39.904 -2286.505372 -2301.986646 -2316.213530 -2119.757405
112959  gdb_112960                CC(C)C1CC(CO)O1       2.76115    0.970170    0.920410   2.5470   81.79 -0.2457  0.0673  0.3130  1441.5808  0.204550 -425.415704 -425.405491 -425.404547 -425.451362  37.783 -2105.493498 -2119.525854 -2132.566746 -1951.616368
112960  gdb_112961                CC(O)C1CC(CO)C1       3.86540    0.737940    0.663090   1.8200   82.69 -0.2549  0.0738  0.3287  1741.7982  0.204026 -425.412104 -425.401558 -425.400613 -425.448139  38.764 -2103.234465 -2117.057861 -2130.098126 -1949.593907
112961  gdb_112962                CC(O)C1CC(CO)O1       2.87187    1.009920    0.942800   2.1137   74.84 -0.2562  0.0555  0.3117  1368.1870  0.181326 -461.345457 -461.335652 -461.334707 -461.380605  36.306 -1925.079640 -1937.590287 -1949.444560 -1783.997419
112962  gdb_112963                CCC1CC(C1)C(C)C       3.58295    0.764110    0.683730   0.0513   96.74 -0.2759  0.0858  0.3617  1820.8206  0.250999 -353.565029 -353.554060 -353.553116 -353.601199  41.185 -2471.862745 -2488.976170 -2504.389047 -2292.077024
112963  gdb_112964                CCC1CC(C1)C(C)O       3.80785    0.791810    0.758570   1.3759   89.27 -0.2597  0.0653  0.3251  1675.1672  0.227631 -389.490632 -389.479969 -389.479025 -389.526468  39.909 -2288.844725 -2304.372435 -2318.599319 -2121.964354
112964  gdb_112965                CCC1CC(O1)C(C)C       3.27894    0.863230    0.813230   1.4416   89.32 -0.2391  0.0798  0.3189  1613.1662  0.227430 -389.494078 -389.483389 -389.482445 -389.530252  39.436 -2291.007121 -2306.518516 -2320.745400 -2124.338848
112965  gdb_112966                CCC1CC(O1)C(C)O       3.44585    0.876390    0.825160   1.5641   82.28 -0.2486  0.0729  0.3215  1548.3714  0.204346 -425.424102 -425.413881 -425.412937 -425.459709  37.818 -2110.763318 -2124.790655 -2137.831547 -1956.854186
112966  gdb_112967                COC1CC(C1)C(C)C       3.71101    0.792830    0.711800   0.9900   90.36 -0.2427  0.0854  0.3281  1723.3920  0.226983 -389.480840 -389.470118 -389.469174 -389.516835  39.597 -2282.700157 -2298.190844 -2312.417728 -2115.919560
112967  gdb_112968                COC1CC(C1)C(C)O       3.97741    0.829800    0.797530   2.0942   83.07 -0.2364  0.0666  0.3031  1569.3840  0.203707 -425.407656 -425.397223 -425.396279 -425.443261  38.297 -2100.443305 -2114.337610 -2127.378502 -1946.532918
112968  gdb_112969                CCC1CC(C1)C1CC1       4.70473    0.724610    0.678100   0.1217   94.06 -0.2629  0.0859  0.3488  1792.2325  0.229080 -352.340203 -352.330347 -352.329403 -352.375548  37.398 -2331.125026 -2347.159764 -2361.386648 -2164.192572
112969  gdb_112970                CCC1CC(C1)C1CO1       5.14155    0.760980    0.732920   1.6552   86.13 -0.2625  0.0855  0.3479  1649.1498  0.205493 -388.263416 -388.253928 -388.252984 -388.298288  35.439 -2146.607260 -2161.095188 -2174.136080 -1992.492932
112970  gdb_112971                CCC1CC(C1)N1CC1       4.63581    0.759300    0.714500   0.9759   91.08 -0.2286  0.0815  0.3100  1704.4052  0.217298 -368.375968 -368.366335 -368.365391 -368.411006  36.377 -2204.963715 -2220.249206 -2233.883094 -2044.215989
112971  gdb_112972                CCC1CC(O1)C1CC1       4.76318    0.775670    0.710890   1.5010   87.29 -0.2386  0.0884  0.3270  1689.8907  0.205370 -388.270273 -388.260659 -388.259714 -388.305663  35.722 -2150.910089 -2165.318951 -2178.359215 -1997.120811
112972  gdb_112973                CCC1CC(O1)C1CN1       3.86948    0.912220    0.829500   2.1061   82.35 -0.2394  0.0733  0.3128  1487.9532  0.194522 -404.311896 -404.302530 -404.301585 -404.346968  34.501 -2028.424725 -2042.100029 -2054.547297 -1880.813273
112973  gdb_112974                CCC1CC(O1)C1CO1       3.72955    0.949240    0.867710   1.5132   78.94 -0.2447  0.0775  0.3221  1430.1752  0.181740 -424.192776 -424.183589 -424.182645 -424.227496  33.713 -1965.946791 -1978.845866 -1990.700766 -1824.852020
112974  gdb_112975                COC1CC(C1)C1CC1       5.03091    0.744770    0.700560   1.0416   87.30 -0.2429  0.0808  0.3237  1698.0037  0.205280 -388.256477 -388.246900 -388.245956 -388.291561  35.728 -2142.252975 -2156.685055 -2169.725947 -1988.271679
112975  gdb_112976                COC1CC(C1)C1CO1       4.11592    0.864420    0.854060   1.4455   79.27 -0.2435  0.0838  0.3273  1461.1377  0.181614 -424.179753 -424.170545 -424.169600 -424.214415  33.807 -1957.774742 -1970.660639 -1982.514912 -1816.643575
112976  gdb_112977                COC1CC(C1)N1CC1       5.01537    0.789600    0.741700   1.2056   84.47 -0.2293  0.0798  0.3091  1605.9446  0.193447 -404.292840 -404.283479 -404.282535 -404.327628  34.701 -2016.466914 -2030.145355 -2042.593251 -1868.677249
112977  gdb_112978                COC1CN(C1)C1CC1       4.85388    0.789320    0.749460   1.5658   85.21 -0.2100  0.0851  0.2951  1612.4919  0.193231 -404.292422 -404.282971 -404.282027 -404.327339  34.825 -2016.204615 -2029.826580 -2042.274476 -1868.495899
112978  gdb_112979                OCC1CC(C1)C1CC1       4.52464    0.733190    0.692830   1.2649   86.84 -0.2609  0.0775  0.3385  1705.2640  0.205635 -388.261154 -388.251515 -388.250570 -388.296335  36.142 -2145.187835 -2159.581009 -2172.621273 -1991.267407
112979  gdb_112980                OCC1CC(C1)C1CO1       5.24687    0.767140    0.738310   2.8607   78.95 -0.2631  0.0745  0.3375  1571.6716  0.182081 -424.184162 -424.174903 -424.173959 -424.218824  34.149 -1960.541429 -1973.395323 -1985.250223 -1819.410262
112980  gdb_112981                OCC1CC(C1)N1CC1       4.68382    0.766780    0.720580   2.1441   83.94 -0.2290  0.0766  0.3056  1626.4821  0.193875 -404.296769 -404.287355 -404.286410 -404.331658  35.094 -2018.932396 -2032.577580 -2045.024848 -1871.206110
112981  gdb_112982                OCC1CC(O1)C1CC1       4.66064    0.797270    0.727460   2.7651   79.82 -0.2452  0.0728  0.3180  1594.0712  0.182579 -424.192612 -424.183500 -424.182556 -424.227436  33.933 -1965.843880 -1978.790018 -1990.644918 -1824.814370
112982  gdb_112983                OCC1CC(O1)C1CN1       3.95657    0.925790    0.839680   1.9623   75.01 -0.2457  0.0600  0.3058  1411.3369  0.171645 -440.233585 -440.224705 -440.223761 -440.268021  32.786 -1842.950635 -1855.153175 -1866.415079 -1708.055025
112983  gdb_112984                OCC1CC(O1)C1CO1       3.92632    0.947700    0.866580   2.6803   71.60 -0.2507  0.0610  0.3117  1367.1845  0.158758 -460.114300 -460.105516 -460.104572 -460.148890  32.030 -1780.369162 -1791.743390 -1802.412298 -1652.307753
112984  gdb_112985                CCC1CN(C=N)C1=O       3.56912    1.014080    0.840750   5.0072   81.30 -0.2463 -0.0200  0.2263  1400.6339  0.159059 -419.234957 -419.225552 -419.224608 -419.269818  33.309 -1831.883259 -1842.867804 -1853.536712 -1703.887738
112985  gdb_112986                CCC1CN(C=O)C1=N       3.51532    1.025270    0.845280   4.4173   79.88 -0.2543 -0.0259  0.2285  1381.8799  0.159215 -419.236238 -419.226974 -419.226029 -419.270821  33.110 -1832.687098 -1843.760121 -1854.428402 -1704.517129
112986  gdb_112987                CCC1CN(C=O)C1=O       3.58728    1.009230    0.837890   5.6193   75.91 -0.2541 -0.0373  0.2168  1379.3211  0.146644 -439.133528 -439.124291 -439.123347 -439.168253  32.380 -1780.506587 -1790.708001 -1800.783913 -1659.163289
112987  gdb_112988                CCC1OC(C=O)C1=O       2.08747    1.400350    1.037790   1.5626   71.25 -0.2581 -0.0558  0.2023  1208.9959  0.132570 -458.967729 -458.958470 -458.957526 -459.002807  32.166 -1688.737161 -1698.036216 -1707.519132 -1574.352938
112988  gdb_112989                CCN1CC(C=O)C1=O       2.45689    1.167160    0.957730   3.2038   75.71 -0.2489 -0.0332  0.2157  1296.3911  0.146273 -439.119788 -439.110371 -439.109426 -439.155322  32.525 -1771.884613 -1781.973075 -1792.048360 -1651.048970
112989  gdb_112990        C[NH2+]C1C[C-](C=O)C1=O       3.32660    1.028100    0.854260  12.5070   82.55 -0.1748 -0.0149  0.1599  1356.1527  0.147881 -439.037302 -439.028290 -439.027346 -439.071617  32.352 -1720.123906 -1730.466509 -1740.542421 -1598.523329
112990  gdb_112991                CNC1CN(C=O)C1=N       3.56517    1.058830    0.869440   4.7779   76.83 -0.2340 -0.0275  0.2064  1330.6113  0.147997 -435.269110 -435.259990 -435.259046 -435.303523  32.344 -1704.710402 -1714.984607 -1725.060519 -1582.811131
112991  gdb_112992                COC1CN(C=N)C1=O       3.78471    1.038570    0.858460   4.1697   74.70 -0.2383 -0.0281  0.2102  1333.7447  0.135026 -455.144673 -455.135455 -455.134510 -455.179484  31.748 -1638.896003 -1648.220159 -1657.702448 -1523.984045
112992  gdb_112993                COC1CN(C=O)C1=N       3.69987    1.056310    0.869000   3.5991   73.29 -0.2494 -0.0332  0.2162  1309.6828  0.135177 -455.146920 -455.137852 -455.136908 -455.181416  31.550 -1640.306016 -1649.724299 -1659.207215 -1525.196393
112993  gdb_112994                COC1CN(C=O)C1=O       3.81549    1.031570    0.854090   4.8937   69.37 -0.2476 -0.0455  0.2020  1314.0202  0.122575 -475.042803 -475.033743 -475.032799 -475.077494  30.839 -1587.242600 -1595.777350 -1604.667270 -1478.992905
112994  gdb_112995                OCC1CN(C=N)C1=O       3.56876    1.054040    0.866120   5.2879   73.85 -0.2574 -0.0299  0.2274  1310.5954  0.136150 -455.157162 -455.148254 -455.147310 -455.191500  31.523 -1646.732963 -1656.251647 -1665.734563 -1531.524193
112995  gdb_112996                OCC1CN(C=O)C1=N       3.47955    1.076880    0.876910   4.2131   72.61 -0.2636 -0.0362  0.2273  1285.0641  0.136374 -455.159690 -455.150967 -455.150023 -455.193695  31.216 -1648.319306 -1657.954079 -1667.436995 -1532.901576
112996  gdb_112997                OCC1CN(C=O)C1=O       3.59577    1.044520    0.860430   5.0543   68.59 -0.2639 -0.0472  0.2167  1292.8320  0.123648 -475.055075 -475.046301 -475.045357 -475.089327  30.662 -1594.943390 -1603.657608 -1612.547528 -1486.418219
112997  gdb_112998                 CC1C(CO)CC1C=O       2.45066    1.047270    0.928910   2.8326   79.18 -0.2440 -0.0220  0.2220  1364.7184  0.180657 -424.217431 -424.207412 -424.206468 -424.253068  36.131 -1981.418026 -1993.795013 -2005.649913 -1840.898680
112998  gdb_112999                 CC1C(CO)CN1C=O       2.77552    1.013940    0.798240   5.0218   77.84 -0.2377  0.0261  0.2639  1437.2314  0.169836 -440.290849 -440.280915 -440.279971 -440.326693  34.972 -1878.884310 -1890.425456 -1901.687360 -1744.872233
112999  gdb_113000                 CC1C(CO)OC1C=O       2.05364    1.429260    1.159850   4.1859   71.46 -0.2495 -0.0384  0.2111  1165.0142  0.157370 -460.144482 -460.135026 -460.134082 -460.179278  33.932 -1799.308639 -1810.261181 -1820.930089 -1671.376497
113000  gdb_113001                 CCC1CC(C=O)C1C       2.45025    1.027210    0.915380   3.0126   86.30 -0.2430 -0.0208  0.2223  1435.1320  0.204057 -388.297109 -388.286851 -388.285907 -388.332979  37.427 -2167.749921 -2181.754667 -2194.795559 -2014.261847
113001  gdb_113002                 CCC1CC(C=O)C1O       2.22326    1.213480    1.174510   2.9910   78.58 -0.2504 -0.0377  0.2127  1239.8330  0.181470 -424.229818 -424.220267 -424.219322 -424.264453  35.274 -1989.190980 -2001.861642 -2013.715914 -1848.042870
113002  gdb_113003                 CCC1CN(C=O)C1C       2.77714    0.996610    0.788290   4.4259   85.02 -0.2370  0.0276  0.2647  1509.0641  0.193223 -404.371161 -404.360994 -404.360049 -404.407155  36.278 -2065.614046 -2078.786715 -2091.233983 -1918.581157
113003  gdb_113004                 CCC1NC(C=O)C1O       3.39503    0.943990    0.836260   4.1283   76.43 -0.2308 -0.0218  0.2090  1432.3346  0.169071 -440.266751 -440.256818 -440.255874 -440.302308  35.556 -1863.762598 -1875.304371 -1886.566275 -1729.570426
113004  gdb_113005                 CCC1OC(C=O)C1C       2.09569    1.338320    1.120910   3.3158   78.92 -0.2421 -0.0307  0.2115  1245.5954  0.180221 -424.222845 -424.212926 -424.211982 -424.258130  35.627 -1984.815360 -1997.255098 -2009.109998 -1844.075131
113005  gdb_113006                 CCC1OC(C=O)C1O       2.87320    1.106160    1.000560   1.4652   71.87 -0.2538 -0.0454  0.2084  1276.9599  0.156581 -460.152118 -460.142563 -460.141619 -460.187446  34.207 -1804.100298 -1814.990716 -1825.659624 -1676.501990
113006  gdb_113007                 CN1C(CO)CC1C=O       3.04897    0.954140    0.841470   1.4153   76.93 -0.2337 -0.0319  0.2018  1413.3898  0.168979 -440.262428 -440.252543 -440.251599 -440.298238  35.111 -1861.049877 -1872.621770 -1883.883674 -1727.016465
113007  gdb_113008                 COC1CC(C=O)C1C       2.29708    1.165500    1.042760   3.7292   79.91 -0.2394 -0.0162  0.2232  1298.7182  0.180291 -424.215630 -424.205679 -424.204735 -424.250889  35.746 -1980.287882 -1992.707540 -2004.562440 -1839.531338
113008  gdb_113009                 COC1CC(C=O)C1O       2.37754    1.178940    1.072020   3.5149   72.96 -0.2397 -0.0168  0.2229  1243.5901  0.156489 -460.137079 -460.127330 -460.126386 -460.172305  34.566 -1794.663190 -1805.431872 -1816.100780 -1667.000876
113009  gdb_113010                 COC1CN(C=O)C1C       3.05155    1.020490    0.819870   4.1254   78.74 -0.2399  0.0248  0.2647  1422.7453  0.169226 -440.286952 -440.276994 -440.276050 -440.322917  34.646 -1876.438908 -1887.964993 -1899.226897 -1742.502759
113010  gdb_113011                 OCC1CC(C=O)C1O       2.23436    1.243320    1.195170   1.9762   71.44 -0.2545 -0.0394  0.2151  1172.3740  0.158101 -460.150413 -460.141091 -460.140147 -460.184915  33.966 -1803.030395 -1814.067023 -1824.735931 -1674.913765
113011  gdb_113012                 OCC1NC(C=O)C1O       3.29783    0.959720    0.841670   1.9896   68.96 -0.2489 -0.0396  0.2093  1363.7566  0.146331 -476.186810 -476.177371 -476.176426 -476.222363  33.684 -1677.265669 -1687.339698 -1697.414983 -1556.185924
113012  gdb_113013                 OCC1OC(C=O)C1O       2.08329    1.495510    1.201560   4.8051   64.60 -0.2495 -0.0337  0.2158  1099.0160  0.133622 -496.069046 -496.059800 -496.058856 -496.103713  32.746 -1615.638637 -1624.945223 -1634.428139 -1500.740484
113013  gdb_113014                CCC1CC(C=O)C=C1       4.65046    0.784490    0.722210   3.1114   86.29 -0.2414 -0.0251  0.2162  1609.0112  0.181927 -387.118208 -387.108824 -387.107880 -387.153456  34.282 -2055.830553 -2068.606636 -2080.461536 -1915.323130
113014  gdb_113015                CCC1CN(C=O)C=C1       4.72618    0.842520    0.776640   3.9692   85.67 -0.2109 -0.0035  0.2074  1512.2640  0.171638 -403.190494 -403.181401 -403.180457 -403.225279  33.117 -1952.586497 -1964.656005 -1975.917909 -1818.165912
113015  gdb_113016                CCC1CN(C=O)C=N1       5.32951    0.842370    0.766170   3.5653   80.84 -0.2439 -0.0228  0.2211  1497.7028  0.160088 -419.253152 -419.244171 -419.243227 -419.287800  32.050 -1843.300785 -1854.551394 -1865.220302 -1715.171605
113016  gdb_113017                CCC1OC(C=O)C=C1       2.31838    1.463090    1.073380   2.9747   78.14 -0.2335 -0.0306  0.2029  1187.0782  0.157587 -423.039909 -423.030894 -423.029949 -423.074367  32.721 -1870.363993 -1881.593894 -1892.262175 -1742.475776
113017  gdb_113018                COC1CC(C=O)C=C1       2.95187    1.065380    0.969460   3.5888   78.85 -0.2394 -0.0293  0.2101  1299.8542  0.158267 -423.033174 -423.024135 -423.023191 -423.067870  32.517 -1866.137720 -1877.352561 -1888.021469 -1738.398850
113018  gdb_113019                COC1CN(C=O)C=C1       4.79784    0.885940    0.818440   3.8034   79.41 -0.2218 -0.0121  0.2098  1415.4595  0.147616 -439.105877 -439.097051 -439.096107 -439.140237  31.491 -1763.155335 -1773.614655 -1783.690567 -1641.582997
113019  gdb_113020                COC1OC(C=O)C=C1       2.93110    1.167650    0.967620   2.7885   71.45 -0.2451 -0.0382  0.2069  1238.5689  0.133994 -458.963812 -458.955020 -458.954075 -458.998263  31.088 -1686.279208 -1695.871310 -1705.353599 -1571.501537
113020  gdb_113021                OCC1CC(C=O)C=C1       4.70281    0.793450    0.732190   3.2894   78.90 -0.2419 -0.0257  0.2162  1527.8744  0.158500 -423.039710 -423.030552 -423.029608 -423.074779  32.978 -1870.239119 -1881.379286 -1892.048194 -1742.734310
113021  gdb_113022                OCC1CN(C=O)C=C1       4.67874    0.852140    0.787240   2.2602   78.02 -0.2170 -0.0122  0.2047  1434.6287  0.148322 -439.111620 -439.102817 -439.101873 -439.146076  31.769 -1766.759120 -1777.232872 -1787.308784 -1645.247022
113022  gdb_113023                OCC1CN(C=O)C=N1       5.32277    0.857780    0.778920   2.6334   73.29 -0.2511 -0.0327  0.2185  1413.5054  0.137186 -455.176272 -455.167785 -455.166841 -455.210316  30.286 -1658.724660 -1668.507525 -1677.990441 -1543.331403
113023  gdb_113024                OCC1OC(C=O)C=C1       2.24613    1.634480    1.132870   4.2550   70.45 -0.2396 -0.0395  0.2001  1089.0324  0.134818 -458.962986 -458.954479 -458.953534 -458.996906  30.964 -1685.760885 -1695.531828 -1705.014117 -1570.650007
113024  gdb_113025                CCC1CC(C=C1)C#C       4.99669    0.837330    0.770230   0.9021   91.12 -0.2434  0.0157  0.2591  1536.6130  0.181993 -349.937984 -349.928601 -349.927657 -349.972492  35.481 -2079.414224 -2092.191562 -2104.046462 -1938.698468
113025  gdb_113026                CCC1CC(C=C1)C#N       4.05496    0.865880    0.818280   4.2638   85.29 -0.2641 -0.0022  0.2619  1477.3300  0.171852 -366.047162 -366.038160 -366.037216 -366.081551  33.319 -1999.320230 -2011.447469 -2022.709373 -1864.907175
113026  gdb_113027                CCC1NC(C=C1)C#N       3.46055    0.993630    0.846450   3.4969   82.24 -0.2403 -0.0060  0.2343  1392.9670  0.160096 -382.087120 -382.078186 -382.077242 -382.121333  32.944 -1875.790063 -1887.070793 -1897.739701 -1747.643940
113027  gdb_113028                CCC1OC(C=C1)C#C       3.51713    1.018240    0.855670   1.5822   84.00 -0.2449  0.0073  0.2522  1389.3656  0.157492 -385.859850 -385.850668 -385.849724 -385.894310  34.066 -1894.051203 -1905.176937 -1915.845845 -1766.420265
113028  gdb_113029                CCC1OC(C=C1)C#N       3.51333    1.023890    0.860460   4.5567   78.55 -0.2655 -0.0127  0.2528  1358.0486  0.147220 -401.966687 -401.957867 -401.956922 -402.000918  32.015 -1812.488210 -1822.951923 -1833.027208 -1691.090947
113029  gdb_113030                CCN1CC(N=C1)C#N       4.18303    0.942820    0.871140   6.2400   78.63 -0.2267  0.0070  0.2337  1365.7913  0.148743 -398.150676 -398.141696 -398.140752 -398.185795  31.585 -1767.067854 -1777.430538 -1787.506450 -1645.867628
113030  gdb_113031                COC1CC(C=C1)C#C       5.10834    0.879370    0.806890   1.2391   84.60 -0.2486  0.0046  0.2532  1443.4096  0.158022 -385.853172 -385.844032 -385.843088 -385.887572  33.803 -1889.860698 -1901.012788 -1911.681696 -1762.192109
113031  gdb_113032                COC1CC(C=C1)C#N       4.29828    0.898590    0.839930   3.7849   78.74 -0.2643 -0.0085  0.2557  1397.7505  0.147846 -401.961188 -401.952387 -401.951442 -401.995603  31.697 -1809.037538 -1819.513174 -1829.588458 -1687.755737
113032  gdb_113033                COC1OC(C=C1)C#C       3.98952    1.025490    0.873460   0.7776   77.00 -0.2631 -0.0001  0.2630  1322.2840  0.133971 -421.780965 -421.772118 -421.771174 -421.815034  32.207 -1708.216922 -1717.775140 -1727.258056 -1593.455567
113033  gdb_113034                COC1OC(C=C1)C#N       4.00870    1.026230    0.875010   3.7587   71.68 -0.2832 -0.0194  0.2638  1294.2938  0.123661 -437.886971 -437.878470 -437.877526 -437.920894  30.178 -1626.132470 -1635.018625 -1643.908545 -1517.656872
113034  gdb_113035                OCC1CC(C=C1)C#C       4.21522    0.867290    0.819260   1.8813   83.47 -0.2441  0.0174  0.2615  1439.5178  0.158521 -385.859490 -385.850321 -385.849377 -385.893903  34.194 -1893.825300 -1904.959192 -1915.628100 -1766.164869
113035  gdb_113036                OCC1CC(C=C1)C#N       4.27585    0.868690    0.817700   5.1695   78.06 -0.2638 -0.0011  0.2627  1410.9967  0.148417 -401.968489 -401.959720 -401.958776 -402.002657  32.011 -1813.618982 -1824.114697 -1834.190609 -1692.182185
113036  gdb_113037                OCC1NC(C=C1)C#N       4.06750    0.995170    0.933880   1.6039   74.45 -0.2544 -0.0118  0.2425  1263.6656  0.137302 -418.011029 -418.002657 -418.001713 -418.044559  30.946 -1691.709043 -1701.564700 -1711.047616 -1576.249270
113037  gdb_113038                OCC1OC(C=C1)C#C       3.59554    1.032410    0.864090   2.5211   76.45 -0.2476 -0.0017  0.2459  1319.4040  0.134616 -421.782144 -421.773432 -421.772488 -421.816096  32.346 -1708.956756 -1718.599686 -1728.082602 -1594.121981
113038  gdb_113039                OCC1OC(C=C1)C#N       3.60756    1.032340    0.865560   4.0349   71.08 -0.2651 -0.0216  0.2435  1292.4775  0.124239 -437.888008 -437.879628 -437.878684 -437.921776  30.368 -1626.783197 -1635.745281 -1644.635201 -1518.210335
113039  gdb_113040                 CCC1CC(CC#C)C1       5.39812    0.662000    0.624970   0.7890   92.52 -0.2554  0.0564  0.3118  1853.4790  0.204256 -351.122232 -351.112065 -351.111121 -351.157917  37.935 -2194.688882 -2208.751359 -2221.792251 -2041.340743
113040  gdb_113041                 CCC1CC(CC#C)O1       3.18016    0.862090    0.745520   2.0132   85.32 -0.2430  0.0520  0.2950  1593.7177  0.180309 -387.049093 -387.039151 -387.038207 -387.084916  36.329 -2012.460269 -2024.886202 -2036.741102 -1872.313664
113041  gdb_113042                 CCC1CC(CC#N)C1       5.46857    0.659100    0.623230   4.1600   87.40 -0.2970  0.0360  0.3330  1823.9293  0.194117 -367.231346 -367.221561 -367.220617 -367.266866  35.794 -2114.554728 -2127.967733 -2140.415629 -1967.480423
113042  gdb_113043                 CCC1CC(CC#N)O1       3.19154    0.863430    0.746920   5.3476   80.23 -0.2613  0.0306  0.2919  1562.0469  0.170159 -403.157218 -403.147672 -403.146727 -403.192825  34.195 -1931.705508 -1943.490754 -1954.752031 -1797.800735
113043  gdb_113044                 CCC1CN(C1)CC#N       5.83591    0.684300    0.646150   4.5395   84.53 -0.2367  0.0234  0.2601  1754.0519  0.182246 -383.262357 -383.252706 -383.251762 -383.297709  34.776 -1985.410238 -1998.018149 -2009.873049 -1844.607886
113044  gdb_113045                 COC1CC(CC#C)C1       5.58473    0.685910    0.646510   1.4688   85.89 -0.2465  0.0531  0.2996  1756.4996  0.180400 -387.038354 -387.028453 -387.027509 -387.073837  36.277 -2005.721449 -2018.173110 -2030.028011 -1865.361491
113045  gdb_113046                 COC1CC(CC#N)C1       5.66696    0.682310    0.644560   4.6110   80.79 -0.2578  0.0328  0.2906  1728.0028  0.170238 -403.147117 -403.137592 -403.136648 -403.182448  34.148 -1925.367039 -1937.165464 -1948.427368 -1791.289074
113046  gdb_113047                 COC1CN(C1)CC#C       5.20087    0.746270    0.698540   1.9707   83.17 -0.2164  0.0435  0.2599  1643.6912  0.168298 -403.067196 -403.057391 -403.056447 -403.102526  35.286 -1875.215893 -1886.838614 -1898.100518 -1741.137300
113047  gdb_113048                 COC1CN(C1)CC#N       5.24482    0.740820    0.697270   5.2781   78.12 -0.2355  0.0220  0.2575  1617.9742  0.158079 -419.174619 -419.165174 -419.164230 -419.209856  33.213 -1794.020621 -1804.980065 -1815.648973 -1666.261043
113048  gdb_113049                 OCC1CC(CC#C)C1       5.50573    0.663000    0.626340   1.3589   85.29 -0.2561  0.0557  0.3118  1779.8792  0.180847 -387.042488 -387.032541 -387.031597 -387.078044  36.636 -2008.315572 -2020.738367 -2032.593267 -1868.001422
113049  gdb_113050                 OCC1CC(CC#C)O1       3.04229    0.915650    0.780210   2.5981   77.72 -0.2499  0.0444  0.2943  1481.5977  0.157464 -422.970689 -422.961226 -422.960282 -423.006055  34.576 -1826.927820 -1837.876597 -1848.545505 -1699.609382
113050  gdb_113051                 OCC1CC(CC#N)C1       5.57239    0.660860    0.625230   4.1101   80.21 -0.2726  0.0353  0.3079  1748.9082  0.170705 -403.151558 -403.141997 -403.141053 -403.186934  34.491 -1928.153807 -1939.929641 -1951.191545 -1794.104079
113051  gdb_113052                 OCC1CC(CC#N)O1       3.07839    0.909730    0.776730   5.0180   72.71 -0.2646  0.0232  0.2878  1457.7860  0.147193 -439.078204 -439.069098 -439.068154 -439.113428  32.515 -1745.790279 -1756.073896 -1766.149808 -1624.760108
113052  gdb_113053                 C1C(CN1CC#N)CO       5.91356    0.684190    0.647310   3.5318   77.23 -0.2396  0.0210  0.2606  1682.3873  0.158927 -419.182441 -419.173039 -419.172095 -419.217669  33.442 -1798.928996 -1809.915424 -1820.584332 -1671.163771
113053  gdb_113054                 CCC1CC(CC)C1=O       3.29312    0.936260    0.789620   2.4756   86.95 -0.2319 -0.0159  0.2159  1562.9563  0.204226 -388.316290 -388.305986 -388.305042 -388.352087  37.577 -2179.786171 -2193.762051 -2206.802943 -2026.252289
113054  gdb_113055                 CCC1CC(CO)C1=O       3.24505    0.979100    0.817090   3.2995   79.51 -0.2441 -0.0284  0.2157  1463.2680  0.181440 -424.239450 -424.229679 -424.228735 -424.274612  35.712 -1995.235147 -2007.767756 -2019.622656 -1854.417734
113055  gdb_113056                 CCC1CC(OC)C1=O       3.50861    0.953880    0.806680   2.0385   80.42 -0.2232 -0.0243  0.1989  1493.4324  0.180236 -424.227338 -424.217234 -424.216290 -424.262971  36.011 -1987.634757 -1999.958407 -2011.813307 -1847.112902
113056  gdb_113057                 CCC1CN(CC)C1=O       3.06419    0.955340    0.846700   3.4457   84.96 -0.2387  0.0381  0.2768  1505.2905  0.193555 -404.385841 -404.375587 -404.374643 -404.421983  36.369 -2074.825878 -2087.943954 -2100.391850 -1927.885861
113057  gdb_113058                 CCC1NC(CC)C1=O       2.41097    1.022590    0.796110   2.4636   84.17 -0.2394 -0.0218  0.2176  1545.9888  0.192699 -404.357036 -404.346806 -404.345862 -404.392979  36.939 -2056.750481 -2069.883617 -2082.331513 -1909.685590
113058  gdb_113059                 CCC1NC(CO)C1=O       2.23606    1.223510    1.008660   3.7892   76.35 -0.2444 -0.0278  0.2166  1297.7203  0.170023 -440.281303 -440.271751 -440.270807 -440.316283  34.867 -1872.894109 -1884.674963 -1895.936867 -1738.339865
113059  gdb_113060                 CCC1OC(CC)C1=O       2.15783    1.155030    0.851460   1.2009   80.33 -0.2487 -0.0283  0.2204  1456.4898  0.179981 -424.239277 -424.229134 -424.228189 -424.275210  36.076 -1995.126587 -2007.425764 -2019.280036 -1854.792985
113060  gdb_113061                 CCC1OC(CO)C1=O       2.10279    1.212830    0.873520   1.9680   72.94 -0.2538 -0.0372  0.2166  1372.3775  0.156911 -460.159563 -460.149818 -460.148874 -460.195201  34.465 -1808.772102 -1819.543294 -1830.212202 -1681.368322
113061  gdb_113062                 CCN1CC(CO)C1=O       3.06565    0.993190    0.886990   4.4663   77.38 -0.2506  0.0267  0.2772  1402.0652  0.170809 -440.308670 -440.298971 -440.298027 -440.344180  34.490 -1890.067148 -1901.755758 -1913.017662 -1755.845483
113062  gdb_113063                 CCN1CC(OC)C1=O       3.15180    0.989810    0.868690   2.6874   78.46 -0.2294  0.0266  0.2560  1432.9249  0.169623 -440.296180 -440.286152 -440.285208 -440.332178  34.762 -1882.229561 -1893.711720 -1904.973624 -1748.314120
113063  gdb_113064                 COC1CC(CO)C1=O       3.47535    0.993870    0.833100   2.7629   73.09 -0.2348 -0.0364  0.1984  1397.4218  0.157421 -460.150361 -460.140783 -460.139839 -460.185405  34.154 -1802.997764 -1813.873750 -1824.542658 -1675.221244
113064  gdb_113065                 COC1CC(OC)C1=O       3.68494    0.979770    0.829820   2.1879   73.85 -0.2183 -0.0333  0.1850  1419.2854  0.156152 -460.137315 -460.127400 -460.126456 -460.172796  34.485 -1794.811282 -1805.475797 -1816.144705 -1667.308983
113065  gdb_113066                 OCC1CC(CO)C1=O       3.19362    1.024060    0.845240   2.8178   72.15 -0.2539 -0.0401  0.2138  1367.5821  0.158500 -460.161906 -460.152612 -460.151668 -460.196554  33.968 -1810.242356 -1821.296554 -1831.965462 -1682.217342
113066  gdb_113067                 OCC1NC(CO)C1=O       2.18650    1.285060    1.039370   3.7780   68.92 -0.2484 -0.0352  0.2132  1215.9578  0.146901 -476.201815 -476.192563 -476.191619 -476.236602  33.425 -1686.681441 -1696.872815 -1706.948727 -1565.121025
113067  gdb_113068                 OCC1OC(CO)C1=O       2.09585    1.239280    0.883180   0.6949   65.68 -0.2602 -0.0459  0.2143  1305.2394  0.133797 -496.079118 -496.069764 -496.068820 -496.114384  32.931 -1621.958908 -1631.197723 -1640.680639 -1507.436633
113068  gdb_113069                  CC1C(CO)CC1CO       2.05007    1.116030    0.894340   2.6069   81.70 -0.2574  0.0732  0.3306  1427.9637  0.204534 -425.401731 -425.391225 -425.390281 -425.437300  38.601 -2096.725315 -2110.573811 -2123.614703 -1942.792337
113069  gdb_113070                  CC1C(CO)OC1CO       1.99737    1.264760    0.938630   2.4639   74.13 -0.2512  0.0511  0.3023  1334.3629  0.181619 -461.335730 -461.325777 -461.324832 -461.371069  36.319 -1918.975860 -1931.393636 -1943.247908 -1778.013494
113070  gdb_113071                  CCC1CC(CC)C1C       2.03862    1.078680    0.873970   0.1569   95.86 -0.2706  0.0784  0.3490  1562.6610  0.251244 -353.561238 -353.550258 -353.549314 -353.597257  41.205 -2469.483858 -2486.590381 -2502.003257 -2289.603383
113071  gdb_113072                  CCC1CC(CC)C1O       2.87828    0.906950    0.768480   1.3164   89.61 -0.2503  0.0699  0.3202  1634.6543  0.227833 -389.490669 -389.479914 -389.478969 -389.526653  39.891 -2288.867943 -2304.337922 -2318.564179 -2122.080443
113072  gdb_113073                  CCC1CC(CO)C1C       2.03931    1.100030    0.885230   1.3204   88.76 -0.2591  0.0769  0.3360  1493.6703  0.227962 -389.481607 -389.470884 -389.469940 -389.517348  39.875 -2283.181456 -2298.671516 -2312.898400 -2116.241472
113073  gdb_113074                  CCC1CC(CO)C1O       2.14983    1.096580    0.902250   1.3368   81.77 -0.2527  0.0619  0.3146  1438.0290  0.204430 -425.408871 -425.398333 -425.397389 -425.444691  38.628 -2101.205729 -2115.034145 -2128.075037 -1947.430256
113074  gdb_113075                  CCC1CC(OC)C1C       2.94272    0.924050    0.781590   0.9529   89.88 -0.2418  0.0798  0.3216  1603.6139  0.227452 -389.481021 -389.470236 -389.469292 -389.517003  39.535 -2282.813736 -2298.264890 -2312.491774 -2116.024981
113075  gdb_113076                  CCC1CC(OC)C1O       3.74134    0.895370    0.802150   1.8192   82.76 -0.2478  0.0699  0.3177  1540.9412  0.204259 -425.409550 -425.399201 -425.398257 -425.445244  37.908 -2101.631807 -2115.578823 -2128.619715 -1947.777268
113076  gdb_113077                  CCC1OC(CC)C1C       2.19464    1.108990    0.863220   1.5801   89.32 -0.2372  0.0825  0.3197  1520.0055  0.227600 -389.492984 -389.482177 -389.481232 -389.529731  39.524 -2290.320626 -2305.757975 -2319.984232 -2124.011916
113077  gdb_113078                  CCC1OC(CC)C1O       2.16207    1.150050    0.897910   0.4699   82.12 -0.2473  0.0549  0.3022  1446.3035  0.204056 -425.419231 -425.408696 -425.407752 -425.455446  38.255 -2107.706722 -2121.537020 -2134.577913 -1954.179115
113078  gdb_113079                  CCC1OC(CO)C1C       2.00564    1.229640    0.923650   2.7205   81.55 -0.2437  0.0693  0.3130  1404.1752  0.204644 -425.414726 -425.404373 -425.403429 -425.450559  37.881 -2104.879794 -2118.824299 -2131.865191 -1951.112479
113079  gdb_113080                  CCC1OC(CO)C1O       2.12522    1.222970    0.941610   2.8246   74.82 -0.2450  0.0520  0.2969  1348.2024  0.180956 -461.340218 -461.330068 -461.329124 -461.376074  36.666 -1921.792121 -1934.086277 -1945.941177 -1781.154176
113080  gdb_113081                  COC1CC(CO)C1C       2.01244    1.232300    0.991160   0.7686   82.42 -0.2431  0.0781  0.3212  1359.3471  0.204085 -425.400777 -425.390302 -425.389358 -425.436225  38.233 -2096.126671 -2109.994620 -2123.035512 -1942.117765
113081  gdb_113082                  COC1CC(CO)C1O       2.11206    1.225540    1.014670   2.1549   74.91 -0.2462  0.0717  0.3179  1302.1407  0.181052 -461.329487 -461.319434 -461.318490 -461.364706  36.602 -1915.058322 -1927.413346 -1939.268246 -1774.020654
113082  gdb_113083                  COC1CC(OC)C1C       3.12308    0.961960    0.821540   1.9687   83.37 -0.2400  0.0765  0.3165  1505.6097  0.203462 -425.397647 -425.387068 -425.386124 -425.433590  37.903 -2094.162568 -2107.965256 -2121.006148 -1940.464278
113083  gdb_113084                  COC1CC(OC)C1O       2.12688    1.298760    1.079180   2.9311   75.83 -0.2418  0.0711  0.3129  1271.9663  0.179941 -461.322084 -461.311851 -461.310907 -461.357550  36.550 -1910.412872 -1922.654946 -1934.509846 -1769.530199
113084  gdb_113085                  OCC1CC(CO)C1O       2.15012    1.113670    0.910570   1.2255   74.26 -0.2480  0.0557  0.3037  1371.3457  0.181133 -461.330022 -461.319735 -461.318791 -461.365630  37.338 -1915.394039 -1927.602226 -1939.457127 -1774.600472
113085  gdb_113086                  OCC1OC(CO)C1O       2.11065    1.260710    0.959520   3.1872   67.39 -0.2525  0.0407  0.2932  1276.6825  0.157905 -497.260948 -497.251179 -497.250235 -497.296293  35.151 -1735.716249 -1746.471754 -1757.140662 -1607.872586
113086  gdb_113087                 CCC1CC(CC)C=C1       4.63478    0.748060    0.689270   0.1796   95.93 -0.2336  0.0267  0.2602  1781.4129  0.229072 -352.382416 -352.372252 -352.371308 -352.417989  38.145 -2357.614064 -2373.455529 -2387.682413 -2190.824682
113087  gdb_113088                 CCC1CC(CO)C=C1       4.66568    0.755780    0.697130   1.3498   88.53 -0.2333  0.0279  0.2612  1699.1655  0.205715 -388.303993 -388.294073 -388.293129 -388.339326  36.819 -2172.069693 -2186.286537 -2199.327429 -2018.244647
113088  gdb_113089                 CCC1CC(OC)C=C1       4.73838    0.779630    0.718190   0.9857   89.37 -0.2418  0.0193  0.2611  1683.8468  0.205225 -388.297417 -388.287485 -388.286541 -388.332919  36.472 -2167.943194 -2182.152507 -2195.193399 -2014.224196
113089  gdb_113090                 CCC1OC(CC)C=C1       2.31256    1.199440    0.874170   1.3065   88.44 -0.2291  0.0180  0.2471  1440.0869  0.204797 -388.310375 -388.300467 -388.299523 -388.345730  36.709 -2176.074455 -2190.298829 -2203.339721 -2022.263214
113090  gdb_113091                 CCC1OC(CO)C=C1       2.28602    1.259670    0.903900   2.6338   80.78 -0.2352  0.0087  0.2438  1352.2917  0.181971 -424.232981 -424.223551 -424.222607 -424.267804  34.997 -1991.175791 -2003.922381 -2015.777281 -1850.145653
113091  gdb_113092                 CCC1OC(OC)C=C1       2.32781    1.313430    0.958500   0.7131   81.02 -0.2504  0.0095  0.2598  1317.8973  0.181386 -424.232387 -424.222816 -424.221871 -424.267351  34.841 -1990.803050 -2003.461162 -2015.315435 -1849.861391
113092  gdb_113093                 COC1CC(CO)C=C1       4.75341    0.789430    0.728500   0.3496   81.96 -0.2421  0.0203  0.2624  1600.3721  0.181867 -424.219115 -424.209428 -424.208484 -424.254390  35.147 -1982.474751 -1995.060071 -2006.914972 -1841.728247
113093  gdb_113094                 COC1CC(OC)C=C1       4.95302    0.808700    0.742320   2.0492   82.92 -0.2462  0.0129  0.2591  1596.3257  0.181310 -424.211961 -424.202280 -424.201336 -424.247181  34.825 -1977.985552 -1990.574637 -2002.429537 -1837.204535
113094  gdb_113095                 COC1OC(CO)C=C1       2.33888    1.355040    0.978560   1.9727   73.57 -0.2500  0.0001  0.2501  1245.8742  0.158467 -460.154815 -460.145689 -460.144745 -460.189329  33.185 -1805.792689 -1816.952309 -1827.621218 -1677.683590
113095  gdb_113096                 OCC1CC(CO)C=C1       4.69556    0.763600    0.705160   2.6353   81.18 -0.2329  0.0292  0.2622  1617.7661  0.182359 -424.225443 -424.215771 -424.214827 -424.260511  35.490 -1986.445628 -1999.040361 -2010.895261 -1845.569230
113096  gdb_113097                 OCC1OC(CO)C=C1       2.31351    1.276970    0.913900   2.6286   73.28 -0.2416 -0.0003  0.2413  1288.0670  0.158816 -460.154690 -460.145598 -460.144654 -460.189207  33.537 -1805.714251 -1816.895206 -1827.564114 -1677.607033
113097  gdb_113098                 CCC1CC(C1)NC=O       3.92760    0.718880    0.690430   3.6954   85.17 -0.2475  0.0321  0.2796  1730.2943  0.194150 -404.373277 -404.363425 -404.362481 -404.409174  35.878 -2066.941855 -2080.312189 -2092.760085 -1919.848098
113098  gdb_113099                 CCC1CC(C1)OC=O       5.65277    0.638130    0.619290   4.2189   81.54 -0.2751  0.0112  0.2863  1837.6870  0.181011 -424.246282 -424.236515 -424.235571 -424.282248  34.895 -1999.522288 -2012.057408 -2023.912308 -1859.209393
113099  gdb_113100                 CCC1CC(CC=O)C1       4.93404    0.638850    0.607610   2.8161   87.66 -0.2459 -0.0186  0.2273  1895.5442  0.204109 -388.299826 -388.289632 -388.288688 -388.336396  36.732 -2169.454863 -2183.499769 -2196.540661 -2016.406045
113100  gdb_113101                 CCC1CC(CC=O)O1       3.51389    0.774840    0.690690   3.6566   80.34 -0.2450 -0.0217  0.2233  1675.6999  0.180377 -424.227235 -424.217287 -424.216343 -424.263741  35.120 -1987.570124 -1999.991665 -2011.846565 -1847.596084
113101  gdb_113102                 CCC1CN(C1)CC=O       5.84192    0.631640    0.607160   3.1131   84.56 -0.2263 -0.0229  0.2034  1876.8957  0.192219 -404.334534 -404.324460 -404.323516 -404.370794  35.806 -2042.630274 -2055.861301 -2068.309197 -1895.764302
113102  gdb_113103                 CCN1CC(C1)NC=O       5.68811    0.668630    0.651970   3.9736   83.08 -0.2225  0.0272  0.2497  1772.0064  0.182355 -420.409882 -420.400191 -420.399247 -420.445525  34.822 -1941.307651 -1953.889834 -1965.744734 -1800.431880
113103  gdb_113104                 CCN1CC(C1)OC=O       6.35766    0.640100    0.617860   3.3920   79.22 -0.2286  0.0054  0.2340  1816.0596  0.169361 -440.281649 -440.272056 -440.271111 -440.317417  33.811 -1873.111227 -1884.866354 -1896.127630 -1739.051460
113104  gdb_113105                 COC1CC(C1)NC=O       4.04014    0.754600    0.718840   4.3422   78.78 -0.2480  0.0309  0.2789  1628.1596  0.170054 -440.288419 -440.278805 -440.277861 -440.324188  34.297 -1877.359463 -1889.101412 -1900.363316 -1743.300323
113105  gdb_113106                 COC1CC(C1)OC=N       5.99584    0.666400    0.655040   3.0614   79.90 -0.2558  0.0266  0.2824  1751.1311  0.169292 -440.258091 -440.248394 -440.247450 -440.294170  34.254 -1858.328370 -1870.018236 -1881.280140 -1724.463758
113106  gdb_113107                 COC1CC(C1)OC=O       5.84321    0.663350    0.648070   4.1491   75.07 -0.2616  0.0098  0.2714  1729.1561  0.157112 -460.161782 -460.152294 -460.151350 -460.197521  33.239 -1810.164545 -1821.097006 -1831.765914 -1682.824143
113107  gdb_113108                 COC1CC(CC=O)C1       6.28304    0.622770    0.597110   2.9374   81.18 -0.2449 -0.0211  0.2238  1858.6024  0.180296 -424.215198 -424.205242 -424.204298 -424.251559  35.093 -1980.016798 -1992.433319 -2004.288219 -1839.951769
113108  gdb_113109                 COC1CN(C1)CC=O       5.77501    0.670730    0.645700   3.6216   78.17 -0.2254 -0.0243  0.2011  1744.5958  0.168208 -440.247162 -440.237352 -440.236408 -440.283112  34.183 -1851.470325 -1863.089281 -1874.351185 -1717.524763
113109  gdb_113110                 OCC1CC(C1)NC=O       4.00054    0.722770    0.697370   2.8844   77.99 -0.2482  0.0313  0.2795  1652.6028  0.170641 -440.294275 -440.284628 -440.283683 -440.330017  34.623 -1881.034156 -1892.755397 -1904.016673 -1746.958073
113110  gdb_113111                 OCC1CC(C1)OC=N       5.93285    0.645910    0.629400   4.4692   79.24 -0.2549  0.0269  0.2818  1778.7014  0.169827 -440.263039 -440.253297 -440.252353 -440.299260  34.574 -1861.433285 -1873.094912 -1884.356816 -1727.657779
113111  gdb_113112                 OCC1CC(C1)OC=O       5.70207    0.644240    0.623700   4.8595   74.42 -0.2755  0.0108  0.2863  1755.9996  0.157623 -460.166904 -460.157374 -460.156430 -460.202699  33.569 -1813.378646 -1824.284752 -1834.953660 -1686.073385
113112  gdb_113113                 OCC1CC(CC=O)C1       4.99049    0.641760    0.610120   2.1987   80.50 -0.2464 -0.0192  0.2272  1816.6935  0.180682 -424.220103 -424.210116 -424.209172 -424.256586  35.443 -1983.094730 -1995.491798 -2007.346698 -1843.106257
113113  gdb_113114                 OCC1CC(CC=O)O1       3.41619    0.804620    0.711880   2.7877   72.82 -0.2517 -0.0284  0.2233  1575.1272  0.157350 -460.148333 -460.138792 -460.137848 -460.184575  33.478 -1801.725176 -1812.624380 -1823.293288 -1674.700412
113114  gdb_113115                 C1C(CN1CC=O)CO       5.96567    0.632520    0.608470   3.1172   77.47 -0.2267 -0.0234  0.2032  1801.5163  0.168801 -440.254512 -440.244656 -440.243711 -440.290667  34.501 -1856.082516 -1867.672607 -1878.933883 -1722.265594
113115  gdb_113116                CCC1CC1(C#C)C#C       2.31049    1.164450    0.888250   1.1828   89.94 -0.2344  0.0301  0.2645  1379.9159  0.155515 -348.678196 -348.668140 -348.667196 -348.713072  37.531 -1916.737536 -1927.315455 -1937.984363 -1789.623665
113116  gdb_113117                CCC1CC1(C#C)C#N       2.31234    1.170390    0.891300   4.4448   84.33 -0.2621  0.0096  0.2717  1352.6255  0.145419 -364.785242 -364.775579 -364.774635 -364.819940  35.268 -1835.305693 -1845.241043 -1855.316955 -1714.457499
113117  gdb_113118                CCC1CC1(C#N)C#N       2.35308    1.170130    0.897700   5.1772   79.06 -0.3002 -0.0122  0.2880  1326.0851  0.135126 -380.889180 -380.879875 -380.878931 -380.923702  33.173 -1751.923552 -1761.194370 -1770.677286 -1637.342291
113118  gdb_113119                CCC1NC1(C#C)C#C       2.37677    1.180240    0.887160   1.3704   86.82 -0.2402  0.0125  0.2527  1357.3937  0.144180 -364.718481 -364.708606 -364.707662 -364.753216  36.564 -1793.412564 -1803.214882 -1813.290794 -1672.587589
113119  gdb_113120                CCC1NC1(C#C)C#N       2.37221    1.186120    0.890440   3.3153   81.33 -0.2677 -0.0091  0.2586  1330.9612  0.133968 -380.823453 -380.813961 -380.813017 -380.857979  34.373 -1710.679268 -1719.832742 -1729.315658 -1596.100517
113120  gdb_113121                CCC1NC1(C#N)C#N       2.41168    1.185570    0.896140   4.6949   76.09 -0.2968 -0.0317  0.2651  1305.3019  0.123520 -396.925547 -396.916383 -396.915439 -396.959954  32.381 -1626.140000 -1634.610117 -1643.500037 -1517.863950
113121  gdb_113122                CCC1OC1(C#C)C#C       2.45850    1.186020    0.891030   1.7415   82.89 -0.2592 -0.0036  0.2555  1336.2104  0.131315 -384.599162 -384.589393 -384.588449 -384.633835  35.794 -1730.809757 -1739.790038 -1749.272954 -1616.683440
113122  gdb_113123                CCC1OC1(C#C)C#N       2.45267    1.190580    0.892790   4.3499   77.41 -0.2856 -0.0257  0.2599  1311.4242  0.121044 -400.702710 -400.693299 -400.692355 -400.737247  33.662 -1647.182887 -1655.498636 -1664.388556 -1539.348603
113123  gdb_113124                CCC1OC1(C#N)C#N       2.49866    1.189540    0.898370   4.5547   72.28 -0.3263 -0.0498  0.2765  1286.0157  0.110557 -416.802619 -416.793531 -416.792587 -416.836986  31.719 -1561.272512 -1568.901767 -1577.198691 -1459.708926
113124  gdb_113125                CCN1CC1(C#C)C#C       2.34319    1.226630    0.926970   1.2604   87.12 -0.2340  0.0138  0.2478  1321.1846  0.143525 -364.709335 -364.699493 -364.698549 -364.743873  36.576 -1787.673367 -1797.496393 -1807.572305 -1666.724772
113125  gdb_113126                CCN1CC1(C#C)C#N       2.33683    1.233940    0.930630   4.8860   81.47 -0.2566 -0.0070  0.2496  1294.8760  0.133302 -380.814964 -380.805484 -380.804540 -380.849383  34.404 -1705.352344 -1714.513348 -1723.996264 -1590.706450
113126  gdb_113127                CCN1CC1(C#N)C#N       2.37518    1.234200    0.937990   4.8247   76.26 -0.2841 -0.0297  0.2544  1268.4304  0.122940 -396.917006 -396.907872 -396.906928 -396.951232  32.377 -1620.780446 -1629.269388 -1638.159308 -1512.390816
113127  gdb_113128                CNC1CC1(C#C)C#N       2.38008    1.220770    0.927130   4.7701   81.45 -0.2351  0.0052  0.2403  1291.5831  0.134059 -380.819017 -380.809489 -380.808544 -380.853491  34.632 -1707.895638 -1717.026521 -1726.508810 -1593.284257
113128  gdb_113129                CNC1CC1(C#N)C#N       2.40078    1.216350    0.931520   5.3173   76.32 -0.2509 -0.0155  0.2353  1270.9093  0.123651 -396.922090 -396.912867 -396.911923 -396.956562  32.628 -1623.970702 -1632.403795 -1641.293715 -1515.735439
113129  gdb_113130                COC1CC1(C#C)C#C       2.13357    1.344700    1.095710   0.9896   82.68 -0.2269  0.0285  0.2554  1199.3690  0.131598 -384.590750 -384.581021 -384.580077 -384.625062  35.884 -1725.531151 -1734.536532 -1744.019448 -1611.178303
113130  gdb_113131                COC1CC1(C#C)C#N       2.12764    1.355350    1.098530   3.6259   77.32 -0.2517  0.0081  0.2598  1174.4585  0.121358 -400.697489 -400.688107 -400.687163 -400.731725  33.704 -1643.906663 -1652.240610 -1661.130530 -1535.883498
113131  gdb_113132                COC1CC1(C#N)C#N       2.17849    1.346920    1.104910   4.4705   72.25 -0.2812 -0.0140  0.2672  1151.5486  0.111028 -416.801312 -416.792267 -416.791322 -416.835443  31.634 -1560.452358 -1568.108595 -1576.404892 -1458.740679
113132  gdb_113133                OCC1CC1(C#C)C#C       2.14229    1.304840    1.094170   1.4208   81.78 -0.2429  0.0205  0.2635  1198.7475  0.132607 -384.600447 -384.590886 -384.589942 -384.634682  35.822 -1731.616106 -1740.726909 -1750.209825 -1617.214940
113133  gdb_113134                OCC1CC1(C#C)C#N       2.13377    1.314600    1.094780   3.9934   76.29 -0.2723 -0.0002  0.2721  1174.8805  0.122410 -400.706461 -400.697273 -400.696329 -400.740560  33.615 -1649.536673 -1657.992357 -1666.882277 -1541.427540
113134  gdb_113135                OCC1CC1(C#N)C#N       2.17953    1.301460    1.098850   4.2610   71.09 -0.2967 -0.0212  0.2755  1155.2644  0.111913 -416.809293 -416.800379 -416.799435 -416.843389  31.678 -1565.460507 -1573.198948 -1581.495872 -1463.726866
113135  gdb_113136                OCC1NC1(C#C)C#C       2.43379    1.186550    0.892320   1.5155   79.05 -0.2449  0.0050  0.2499  1291.8375  0.121176 -400.638916 -400.629431 -400.628487 -400.673341  34.962 -1607.151578 -1615.420892 -1624.310812 -1499.247013
113136  gdb_113137                OCC1NC1(C#C)C#N       2.42402    1.189290    0.893620   2.3517   73.72 -0.2686 -0.0164  0.2522  1268.2329  0.110851 -416.742954 -416.733822 -416.732877 -416.777225  32.843 -1523.832188 -1531.433832 -1539.730128 -1422.208360
113137  gdb_113138                OCC1NC1(C#N)C#N       2.45983    1.186960    0.898280   3.4559   68.62 -0.2910 -0.0389  0.2521  1244.6697  0.100343 -432.844128 -432.835310 -432.834365 -432.878247  30.904 -1438.715612 -1445.625114 -1453.328414 -1343.373777
113138  gdb_113139                OCC1OC1(C#C)C#C       2.49319    1.187150    0.892450   1.5402   75.21 -0.2616 -0.0109  0.2506  1277.3605  0.108109 -420.518366 -420.508931 -420.507987 -420.552835  34.312 -1543.776306 -1551.188443 -1559.485367 -1442.636916
113139  gdb_113140                OCC1OC1(C#C)C#N       2.48363    1.188510    0.892370   3.5297   69.89 -0.2848 -0.0329  0.2519  1255.1164  0.097763 -436.620981 -436.611893 -436.610949 -436.655298  32.221 -1459.563971 -1466.304673 -1474.008601 -1364.706573
113140  gdb_113141                OCC1OC1(C#N)C#N       2.52473    1.186050    0.897010   3.0377   64.92 -0.3049 -0.0570  0.2479  1231.5547  0.087199 -452.719973 -452.711191 -452.710247 -452.754139  30.324 -1373.078171 -1379.121710 -1386.232642 -1284.503393
113141  gdb_113142                 CC#CC1(C)CC1CO       2.04214    1.007200    0.747890   1.4605   89.47 -0.2273  0.0578  0.2852  1603.1367  0.179446 -387.054261 -387.043188 -387.042244 -387.091714  38.840 -2015.703235 -2027.419456 -2039.274356 -1876.579470
113142  gdb_113143                 CC#CC1(C)NC1CO       2.10395    1.017940    0.754510   2.3961   85.50 -0.2345  0.0441  0.2785  1571.9378  0.168593 -403.098592 -403.087891 -403.086947 -403.135959  37.579 -1894.917165 -1905.977639 -1917.239543 -1762.116808
113143  gdb_113144                 CC#CC1(C)OC1CO       2.14044    1.020340    0.754900   2.5428   81.74 -0.2485  0.0288  0.2773  1554.7546  0.155524 -422.982784 -422.972078 -422.971133 -423.020242  37.067 -1834.517541 -1844.686325 -1855.354605 -1708.511852
113144  gdb_113145                 CC#CC1(O)CC1CO       2.12843    0.990120    0.747370   2.4450   82.22 -0.2299  0.0400  0.2700  1564.8051  0.155672 -422.976271 -422.965490 -422.964546 -423.013961  37.629 -1830.430575 -1840.552295 -1851.221203 -1704.570468
113145  gdb_113146                 CCC1CC1(C)C#CC       3.15965    0.742540    0.678500   0.1731   97.60 -0.2217  0.0636  0.2853  1823.6104  0.202883 -351.132965 -351.121609 -351.120665 -351.171308  40.149 -2201.423936 -2214.740305 -2227.781197 -2049.743716
113146  gdb_113147                 CCC1CC1(O)C#CC       3.60235    0.727010    0.681340   1.4236   90.74 -0.2253  0.0440  0.2693  1786.4044  0.179199 -387.056738 -387.045736 -387.044792 -387.094281  38.908 -2017.257575 -2029.018349 -2040.873249 -1878.190285
113147  gdb_113148                 CCC1NC1(C)C#CC       3.34017    0.746900    0.677340   1.5826   94.37 -0.2237  0.0465  0.2703  1799.3734  0.191560 -367.178097 -367.166866 -367.165922 -367.216274  39.328 -2081.140501 -2093.646128 -2106.094024 -1935.733488
113148  gdb_113149                 CCC1OC1(C)C#CC       3.56268    0.743960    0.676470   1.8303   90.33 -0.2412  0.0374  0.2786  1784.2545  0.178613 -387.060313 -387.049163 -387.048219 -387.098379  38.656 -2019.500920 -2031.168822 -2043.023722 -1880.761817
113149  gdb_113150                 CCN1CC1(C)C#CC       3.17767    0.774950    0.705550   0.9327   94.61 -0.2213  0.0531  0.2744  1754.8724  0.190796 -367.166064 -367.154899 -367.153955 -367.203808  39.308 -2073.589685 -2086.136728 -2098.584624 -1927.910961
113150  gdb_113151                 COC1CC1(C)C#CC       2.90555    0.820370    0.784310   1.0791   90.18 -0.2166  0.0593  0.2759  1625.4248  0.179002 -387.047595 -387.036578 -387.035633 -387.085456  38.465 -2011.520260 -2023.271621 -2035.125894 -1872.652518
113151  gdb_113152                 COC1CC1(O)C#CC       3.12843    0.824730    0.795310   1.9707   83.30 -0.2194  0.0366  0.2559  1572.8246  0.155140 -422.967507 -422.956757 -422.955813 -423.004987  37.297 -1824.931086 -1835.072259 -1845.741167 -1698.939202
113152  gdb_113153               CC(=O)C1(C)CC1CO       2.45567    1.134700    0.933980   2.1543   80.02 -0.2417 -0.0139  0.2278  1356.1002  0.179498 -424.233286 -424.222781 -424.221837 -424.268985  38.117 -1991.367181 -2003.439199 -2015.294099 -1850.886741
113153  gdb_113154               CC(=O)C1(C)NC1CO       2.28145    1.143510    0.983220   1.2658   76.24 -0.2366 -0.0156  0.2210  1320.0991  0.167708 -440.274467 -440.263912 -440.262968 -440.310544  37.473 -1868.604458 -1879.755920 -1891.017824 -1734.738590
113154  gdb_113155               CC(=O)C1(C)OC1CO       2.31041    1.162380    0.995850   1.1120   72.45 -0.2453 -0.0240  0.2213  1293.6626  0.154588 -460.157724 -460.147176 -460.146232 -460.193809  36.942 -1807.618113 -1817.885415 -1828.554323 -1680.494830
113155  gdb_113156               CC(=O)C1(O)CC1CO       2.58067    1.129170    0.932670   1.4868   73.19 -0.2403 -0.0183  0.2220  1314.6255  0.155504 -460.158815 -460.148508 -460.147564 -460.194360  37.093 -1808.302725 -1818.721257 -1829.390165 -1680.840587
113156  gdb_113157       CC1(CC1C[NH3+])C([O-])=O       3.10899    1.002370    0.862840  18.6091   84.91 -0.1487 -0.0435  0.1052  1382.0698  0.169941 -440.221677 -440.211674 -440.210730 -440.257035  36.194 -1835.478258 -1846.976105 -1858.238009 -1701.161211
113157  gdb_113158               CC1(CC1CO)C(N)=O       2.47730    1.076870    1.016250   3.1850   75.59 -0.2458  0.0241  0.2699  1301.7483  0.169353 -440.304060 -440.293734 -440.292790 -440.339521  37.771 -1887.174332 -1898.469494 -1909.731398 -1752.921919
113158  gdb_113159       CC1(NC1C[NH3+])C([O-])=O       3.27943    1.051340    0.935420   6.3804   71.90 -0.2450  0.0204  0.2654  1297.6857  0.159605 -456.353885 -456.344340 -456.343396 -456.388424  34.837 -1769.835796 -1780.731863 -1791.400771 -1641.382194
113159  gdb_113160               CC1(NC1CO)C(N)=O       3.27944    1.082070    0.935580   3.2198   72.80 -0.2504  0.0146  0.2650  1281.2035  0.159013 -456.357758 -456.348076 -456.347132 -456.392106  35.874 -1772.266139 -1783.076236 -1793.745144 -1643.692682
113160  gdb_113161       CC1(OC1C[NH3+])C([O-])=O       3.33744    1.132240    0.961680  15.9227   70.58 -0.1745 -0.0229  0.1516  1234.0271  0.144401 -476.158494 -476.149169 -476.148224 -476.193161  33.804 -1659.497124 -1669.642689 -1679.717974 -1537.861407
113161  gdb_113162               CC1(OC1CO)C(N)=O       3.10294    0.999240    0.880560   2.0022   68.85 -0.2480  0.0156  0.2635  1345.9451  0.145454 -476.236382 -476.226421 -476.225477 -476.271644  35.881 -1708.372545 -1718.119014 -1728.194927 -1587.110196
113162  gdb_113163               CCC1CC1(C)C(C)=O       2.90915    0.970060    0.850860   2.7020   87.76 -0.2378 -0.0065  0.2313  1503.8860  0.202888 -388.314866 -388.304095 -388.303150 -388.351141  39.349 -2178.892598 -2192.575432 -2205.615696 -2025.658665
113163  gdb_113164               CCC1CC1(C)C(N)=O       2.96109    0.983670    0.856490   3.3861   83.94 -0.2408  0.0357  0.2764  1463.0710  0.192513 -404.386492 -404.375758 -404.374813 -404.422588  39.083 -2075.234386 -2088.051258 -2100.498526 -1928.265504
113164  gdb_113165       CCC1CC1([NH3+])C([O-])=O       3.10227    0.984020    0.861740   5.4626   75.87 -0.2457  0.0234  0.2692  1413.2927  0.170555 -440.316629 -440.306969 -440.306025 -440.351385  35.839 -1895.061492 -1906.774575 -1918.036479 -1760.366685
113165  gdb_113166               CCC1CC1(O)C(C)=O       3.08645    0.973710    0.863820   2.4458   80.98 -0.2354 -0.0109  0.2245  1453.7005  0.179080 -424.241636 -424.231139 -424.230195 -424.277338  38.241 -1996.606881 -2008.683919 -2020.538819 -1856.128324
113166  gdb_113167               CCC1CC1(O)C(N)=O       3.12863    0.986220    0.871710   2.9102   76.88 -0.2372  0.0308  0.2680  1412.6855  0.169488 -440.315230 -440.305221 -440.304277 -440.350111  37.341 -1894.183607 -1905.677690 -1916.939594 -1759.567239
113167  gdb_113168               CCC1NC1(C)C(C)=O       2.94344    0.982590    0.867910   2.5726   84.53 -0.2468 -0.0189  0.2279  1470.2120  0.191789 -404.361300 -404.350688 -404.349744 -404.397153  38.417 -2059.426180 -2072.319607 -2084.767503 -1912.304812
113168  gdb_113169               CCC1NC1(C)C(N)=O       3.04214    0.995860    0.866180   3.5541   80.59 -0.2431  0.0223  0.2654  1433.2928  0.181483 -420.433158 -420.422665 -420.421721 -420.468798  38.123 -1955.913550 -1967.992471 -1979.847371 -1815.035897
113169  gdb_113170               CCC1OC1(C)C(C)=O       2.94336    1.001520    0.867550   2.1331   80.33 -0.2411 -0.0192  0.2220  1442.8696  0.178252 -424.241862 -424.231036 -424.230091 -424.278465  38.155 -1996.748698 -2008.619286 -2020.473558 -1856.835527
113170  gdb_113171               CCC1OC1(C)C(N)=O       3.04502    1.002130    0.882720   2.4134   76.30 -0.2413  0.0226  0.2639  1405.6124  0.168595 -440.316920 -440.306595 -440.305651 -440.352522  37.350 -1895.244097 -1906.539887 -1917.801791 -1761.080163
113171  gdb_113172               CCN1CC1(C)C(C)=O       2.83602    1.053480    0.888940   2.8511   84.21 -0.2273 -0.0105  0.2168  1418.6504  0.190608 -404.349398 -404.338601 -404.337657 -404.385937  38.723 -2051.957568 -2064.734906 -2077.182802 -1905.266671
113172  gdb_113173               CCN1CC1(C)C(N)=O       3.01480    1.051580    0.897950   3.3575   80.28 -0.2283  0.0305  0.2588  1383.0384  0.180997 -420.424775 -420.414512 -420.413568 -420.459974  37.851 -1950.653142 -1962.876390 -1974.731290 -1809.498758
113173  gdb_113174       C[NH2+]C1CC1(C)C([O-])=O       3.11079    1.021470    0.884570  15.2480   78.28 -0.1642 -0.0169  0.1473  1371.8354  0.170085 -440.232667 -440.222690 -440.221746 -440.268079  35.792 -1842.374582 -1853.888744 -1865.150648 -1708.091421
113174  gdb_113175       C[NH2+]C1CC1(N)C([O-])=O       3.31564    1.056520    0.936240  12.7426   73.59 -0.1793  0.0146  0.1940  1298.6299  0.158865 -456.305830 -456.296787 -456.295842 -456.339767  33.691 -1739.680851 -1750.891927 -1761.560208 -1610.849488
113175  gdb_113176       C[NH2+]C1CC1(O)C([O-])=O       3.42130    1.060990    0.942120  12.6193   69.46 -0.1933  0.0032  0.1966  1277.2750  0.146058 -476.187940 -476.179069 -476.178125 -476.221868  32.482 -1677.974754 -1688.405208 -1698.481120 -1555.875308
113176  gdb_113177               COC1CC1(C)C(C)=O       2.52048    1.104360    1.037480   2.6212   80.75 -0.2350 -0.0077  0.2273  1316.1193  0.179015 -424.230079 -424.219656 -424.218712 -424.265565  37.688 -1989.354760 -2001.478234 -2013.333134 -1848.740660
113177  gdb_113178               COC1CC1(C)C(N)=O       2.60792    1.111040    1.040500   3.2678   76.77 -0.2370  0.0314  0.2684  1282.0306  0.168946 -440.301089 -440.290940 -440.289996 -440.336058  37.211 -1885.310002 -1896.716234 -1907.978138 -1750.748855
113178  gdb_113179       COC1CC1([NH3+])C([O-])=O       3.22781    1.044780    0.918510   5.2775   69.26 -0.2473  0.0203  0.2676  1308.6311  0.146630 -476.230916 -476.221538 -476.220594 -476.265425  34.110 -1704.942581 -1715.054888 -1725.130800 -1583.207717
113179  gdb_113180               COC1CC1(O)C(C)=O       2.62904    1.134090    1.056800   2.6665   73.98 -0.2396 -0.0108  0.2288  1259.6990  0.155184 -460.155587 -460.145488 -460.144544 -460.190838  36.396 -1806.277126 -1816.826180 -1827.495088 -1678.630501
113180  gdb_113181               COC1CC1(O)C(N)=O       2.69348    1.137910    1.067690   3.0357   69.69 -0.2398  0.0332  0.2731  1225.6207  0.145195 -476.229008 -476.219162 -476.218217 -476.263866  35.850 -1703.745293 -1713.563927 -1723.639211 -1582.229431
113181  gdb_113182               NC(=O)C1(O)CC1CO       2.60734    1.150630    0.942860   2.4828   69.36 -0.2419  0.0239  0.2658  1273.2303  0.145899 -476.233228 -476.223394 -476.222449 -476.267965  36.211 -1706.393381 -1716.219545 -1726.294829 -1584.801590
113182  gdb_113183       [NH3+]C1(CC1CO)C([O-])=O       2.62743    1.157760    1.042750   4.3667   68.00 -0.2474  0.0195  0.2669  1215.8312  0.147938 -476.240037 -476.231011 -476.230067 -476.273867  33.937 -1710.666090 -1720.999281 -1731.075193 -1588.505148
113183  gdb_113184       [NH3+]CC1CC1(O)C([O-])=O       3.38459    1.004900    0.891930  17.7162   74.31 -0.1689 -0.0428  0.1260  1320.0712  0.146987 -476.168097 -476.158913 -476.157969 -476.202488  33.666 -1665.523093 -1675.757137 -1685.833049 -1543.714183
113184  gdb_113185                CC(C)C1(C)CC1CO       2.39325    1.057660    0.856830   1.4268   89.53 -0.2558  0.0777  0.3335  1492.1385  0.226907 -389.473747 -389.462694 -389.461749 -389.509498  41.627 -2278.249236 -2293.532217 -2307.758474 -2111.315526
113185  gdb_113186                CC(C)C1(C)NC1CO       2.42548    1.021570    0.920150   2.3198   85.45 -0.2424  0.0712  0.3136  1452.9167  0.215826 -405.530324 -405.519387 -405.518443 -405.566470  40.600 -2165.147641 -2179.614233 -2193.248121 -2004.839172
113186  gdb_113187                CC(C)C1(C)OC1CO       2.47331    1.010920    0.924700   2.2032   81.81 -0.2578  0.0761  0.3339  1441.2359  0.202731 -425.414494 -425.403530 -425.402586 -425.450776  40.143 -2104.734212 -2118.295309 -2131.336201 -1951.248648
113187  gdb_113188                CC(C)C1(O)CC1CO       2.16190    1.204170    0.994800   2.7369   81.95 -0.2551  0.0641  0.3193  1344.0335  0.202914 -425.411216 -425.400347 -425.399403 -425.446701  40.650 -2102.677237 -2116.297948 -2129.338840 -1948.691549
113188  gdb_113189                CC(O)C1(C)CC1CO       2.46527    1.027610    0.897090   1.1573   82.32 -0.2525  0.0684  0.3209  1438.7901  0.202831 -425.408230 -425.397130 -425.396186 -425.444432  40.758 -2100.803496 -2114.279251 -2127.320143 -1947.267731
113189  gdb_113190                CC(O)C1(C)NC1CO       2.50237    1.011110    0.921960   3.3671   78.47 -0.2441  0.0626  0.3066  1413.6313  0.192153 -441.455315 -441.444540 -441.443596 -441.491524  39.529 -1981.745586 -1994.536101 -2006.983998 -1834.591587
113190  gdb_113191                CC(O)C1(C)OC1CO       2.55317    0.995890    0.908000   1.7791   75.01 -0.2526  0.0669  0.3195  1415.0985  0.178445 -461.336643 -461.325617 -461.324673 -461.373242  39.422 -1919.548776 -1931.293234 -1943.148134 -1779.377071
113191  gdb_113192                CC(O)C1(O)CC1CO       2.11656    1.372140    1.077230   3.9449   74.72 -0.2486  0.0552  0.3038  1231.3295  0.180961 -461.344672 -461.334797 -461.333853 -461.378786  37.990 -1924.587046 -1937.053767 -1948.908667 -1782.855980
113192  gdb_113193                CCC1CC1(C)C(C)C       2.86053    0.871530    0.842560   0.0819   96.55 -0.2549  0.0799  0.3348  1631.7612  0.250005 -353.562709 -353.551263 -353.550319 -353.598860  43.104 -2470.406924 -2487.221028 -2502.633904 -2290.609280
113193  gdb_113194                CCC1CC1(C)C(C)O       2.95028    0.869910    0.846660   1.4114   89.51 -0.2545  0.0715  0.3260  1585.4761  0.226364 -389.488719 -389.477428 -389.476483 -389.524872  42.010 -2287.644300 -2302.777935 -2317.004191 -2120.962850
113194  gdb_113195                CCC1CC1(O)C(C)C       3.07898    0.891640    0.850970   1.2243   89.60 -0.2496  0.0672  0.3168  1573.6820  0.226073 -389.491753 -389.480505 -389.479561 -389.527777  42.028 -2289.548163 -2304.708780 -2318.935664 -2122.785763
113195  gdb_113196                CCC1CC1(O)C(C)O       3.20870    0.890150    0.853360   2.1748   82.51 -0.2506  0.0589  0.3096  1526.9266  0.202922 -425.418670 -425.407844 -425.406900 -425.454312  40.478 -2107.354690 -2121.002383 -2134.043275 -1953.467520
113196  gdb_113197                CCC1NC1(C)C(C)O       3.05837    0.866300    0.853710   0.9270   86.16 -0.2388  0.0684  0.3072  1563.4762  0.215050 -405.533743 -405.522558 -405.521614 -405.569977  41.180 -2167.293094 -2181.604064 -2195.237953 -2007.039846
113197  gdb_113198                CCC1OC1(C)C(C)C       3.05767    0.874390    0.857430   1.6568   89.51 -0.2523  0.0815  0.3338  1586.9183  0.225612 -389.494783 -389.483350 -389.482406 -389.531634  41.750 -2291.449515 -2306.494043 -2320.720927 -2125.206066
113198  gdb_113199                CCC1OC1(C)C(C)O       3.15738    0.872020    0.854880   1.3161   82.44 -0.2488  0.0689  0.3177  1542.9978  0.201992 -425.419615 -425.408362 -425.407417 -425.456322  40.660 -2107.947686 -2121.327432 -2134.367697 -1954.728813
113199  gdb_113200                CCN1CC1(C)C(C)O       2.85362    0.999780    0.854210   1.4873   86.37 -0.2242  0.0775  0.3017  1489.9557  0.214530 -405.526042 -405.514992 -405.514048 -405.561989  41.056 -2162.460647 -2176.856331 -2190.490219 -2002.027304
113200  gdb_113201                COC1CC1(C)C(C)C       2.56287    1.063960    0.951000   1.0841   89.20 -0.2329  0.0743  0.3072  1431.1961  0.225992 -389.477232 -389.466075 -389.465131 -389.513060  41.449 -2280.436104 -2295.653825 -2309.880709 -2113.550713
113201  gdb_113202                COC1CC1(C)C(C)O       2.62065    1.070820    0.960930   1.1367   82.19 -0.2352  0.0678  0.3030  1382.8565  0.202399 -425.403525 -425.392525 -425.391581 -425.439310  40.330 -2097.851066 -2111.389572 -2124.430464 -1944.053630
113202  gdb_113203                COC1CC1(O)C(C)C       2.67727    1.110910    0.971040   1.5727   82.22 -0.2254  0.0671  0.2924  1366.9680  0.202481 -425.404476 -425.393723 -425.392779 -425.439829  40.035 -2098.447827 -2112.141328 -2125.182220 -1944.379307
113203  gdb_113204                COC1CC1(O)C(C)O       2.75252    1.125630    0.981660   1.3363   75.19 -0.2365  0.0627  0.2992  1315.1832  0.179304 -461.332325 -461.321947 -461.321003 -461.367455  38.472 -1916.839192 -1928.990276 -1940.845176 -1775.745676
113204  gdb_113205                CC1(CC1CO)C1CC1       3.59909    0.834850    0.820650   1.3630   86.87 -0.2439  0.0775  0.3214  1541.3457  0.204454 -388.256529 -388.246331 -388.245386 -388.292450  38.094 -2142.285606 -2156.328002 -2169.368266 -1988.829535
113205  gdb_113206                CC1(CC1CO)C1CO1       3.16894    0.964960    0.840930   2.8283   79.49 -0.2586  0.0755  0.3340  1431.6337  0.180529 -424.183095 -424.173190 -424.172246 -424.218144  36.288 -1959.871877 -1972.320400 -1984.175300 -1818.983556
113206  gdb_113207                CC1(CC1CO)N1CC1       3.26399    0.969650    0.855290   0.8296   83.45 -0.2189  0.0766  0.2955  1434.7782  0.192438 -404.291813 -404.281874 -404.280929 -404.326677  37.228 -2015.822462 -2029.138203 -2041.585471 -1868.080488
113207  gdb_113208                CC1(NC1CO)C1CC1       2.84923    1.003650    0.898030   2.5314   82.20 -0.2410  0.0807  0.3217  1412.1553  0.193744 -404.306584 -404.296720 -404.295775 -404.342043  36.831 -2025.091397 -2038.454201 -2050.901470 -1877.722791
113208  gdb_113209                CC1(NC1CO)C1CN1       3.25387    0.972210    0.851090   1.8210   78.89 -0.2455  0.0467  0.2922  1417.1895  0.182319 -420.345586 -420.335925 -420.334980 -420.380481  35.939 -1900.961332 -1913.562340 -1925.416613 -1759.616185
113209  gdb_113210                CC1(NC1CO)C1CO1       3.27810    0.994280    0.862640   3.0730   75.33 -0.2458  0.0802  0.3261  1383.2313  0.169927 -440.232057 -440.222503 -440.221559 -440.266885  35.002 -1841.991801 -1853.771400 -1865.033304 -1707.342175
113210  gdb_113211                CC1(OC1CO)C1CC1       2.88854    1.008220    0.895040   2.2278   78.63 -0.2557  0.0798  0.3355  1400.4363  0.180642 -424.189645 -424.179769 -424.178824 -424.225273  36.334 -1963.982061 -1976.448782 -1988.303055 -1823.457068
113211  gdb_113212                CC1(OC1CO)C1CN1       3.29285    1.002890    0.864970   2.3459   75.18 -0.2463  0.0685  0.3148  1382.9061  0.169714 -440.233859 -440.224227 -440.223283 -440.268715  35.235 -1843.122572 -1854.853226 -1866.115130 -1708.490516
113212  gdb_113213                CC1(OC1CO)C1CO1       3.06936    1.039760    0.888200   3.0035   71.89 -0.2606  0.0681  0.3287  1348.0803  0.156697 -460.113668 -460.104109 -460.103165 -460.148599  34.550 -1779.972577 -1790.860485 -1801.529393 -1652.125148
113213  gdb_113214                CCC1CC1(C)C1CC1       3.13635    0.929100    0.818690   0.1763   93.54 -0.2460  0.0921  0.3381  1564.2844  0.227846 -352.339273 -352.328897 -352.327953 -352.374802  39.357 -2330.541443 -2346.249876 -2360.476760 -2163.724451
113214  gdb_113215                CCC1CC1(C)C1CO1       3.33188    0.911620    0.811390   1.8583   86.31 -0.2556  0.0880  0.3437  1527.9215  0.203903 -388.261567 -388.251389 -388.250445 -388.297213  37.617 -2145.446996 -2159.501942 -2172.542835 -1991.818360
113215  gdb_113216                CCC1CC1(C)N1CC1       3.56639    0.871730    0.854190   1.0761   91.16 -0.2243  0.0842  0.3084  1542.0675  0.215814 -368.371873 -368.361639 -368.360695 -368.407439  38.541 -2202.394065 -2217.302424 -2230.936312 -2041.977664
113216  gdb_113217                CCC1CC1(O)C1CC1       3.47177    0.917240    0.825830   1.3111   86.54 -0.2418  0.0828  0.3246  1521.6541  0.204306 -388.266358 -388.256320 -388.255376 -388.301421  38.123 -2148.453392 -2162.596189 -2175.637081 -1994.458918
113217  gdb_113218                CCC1CC1(O)C1CN1       3.85085    0.859270    0.855370   2.3421   83.53 -0.2334  0.0617  0.2950  1504.3601  0.193362 -404.308116 -404.298296 -404.297351 -404.342997  36.969 -2026.052741 -2039.443156 -2051.890424 -1878.321435
113218  gdb_113219                CCC1CC1(O)C1CO1       4.00696    0.860470    0.850690   1.2200   80.10 -0.2425  0.0813  0.3238  1485.0079  0.180759 -424.192363 -424.182769 -424.181825 -424.226941  35.980 -1965.687630 -1978.331309 -1990.186209 -1824.503753
113219  gdb_113220                CCC1NC1(C)C1CN1       3.21454    0.957590    0.835010   1.5638   86.29 -0.2407  0.0637  0.3044  1495.6573  0.205488 -384.424213 -384.414163 -384.413219 -384.459376  37.499 -2086.633715 -2100.768355 -2113.809247 -1932.341802
113220  gdb_113221                CCC1NC1(C)C1CO1       3.17130    0.970080    0.840340   2.4069   82.87 -0.2448  0.0755  0.3202  1470.4918  0.192569 -404.305967 -404.295959 -404.295015 -404.341468  36.752 -2024.704224 -2037.976667 -2050.424563 -1877.361973
113221  gdb_113222                CCC1OC1(C)C1CC1       3.20305    0.992050    0.856190   1.6673   86.42 -0.2574  0.0935  0.3509  1478.5717  0.203732 -388.272910 -388.262714 -388.261770 -388.308364  37.832 -2152.564830 -2166.608482 -2179.649374 -1998.815713
113222  gdb_113223                CCC1OC1(C)C1CN1       3.22314    0.999070    0.861270   2.4142   82.54 -0.2406  0.0872  0.3278  1446.4801  0.192802 -404.312715 -404.302709 -404.301765 -404.347962  36.760 -2028.938655 -2042.212353 -2054.660249 -1881.437017
113223  gdb_113224                CCC1OC1(C)C1CO1       2.82239    1.044450    0.912730   2.8930   79.06 -0.2515  0.0803  0.3317  1399.3336  0.179712 -424.192138 -424.182162 -424.181218 -424.227467  36.144 -1965.546441 -1977.950411 -1989.805311 -1824.833823
113224  gdb_113225                CCN1CC1(C)C1CO1       3.61358    0.891320    0.873620   2.1724   84.00 -0.2279  0.0859  0.3138  1478.0454  0.191942 -404.298735 -404.288713 -404.287769 -404.334139  36.812 -2020.166079 -2033.429737 -2045.877633 -1872.762960
113225  gdb_113226                COC1CC1(C)C1CC1       3.07486    0.998940    0.948860   1.1339   86.23 -0.2280  0.0865  0.3145  1402.1222  0.204171 -388.253314 -388.243340 -388.242395 -388.288090  37.567 -2140.268164 -2154.451123 -2167.491387 -1986.093595
113226  gdb_113227                COC1CC1(C)C1CO1       2.91145    1.055790    0.975210   0.8746   79.58 -0.2369  0.0867  0.3236  1331.1363  0.180263 -424.176897 -424.167157 -424.166213 -424.211599  35.848 -1955.982576 -1968.534639 -1980.389539 -1814.876510
113227  gdb_113228                COC1CC1(C)N1CC1       2.95665    1.067780    0.994410   1.5036   83.58 -0.2268  0.0815  0.3083  1335.7895  0.192083 -404.286034 -404.276182 -404.275238 -404.320925  36.771 -2012.196087 -2025.566422 -2038.014318 -1864.471056
113228  gdb_113229                COC1CC1(O)C1CC1       3.02149    1.083510    0.976640   1.6702   79.69 -0.2194  0.0715  0.2909  1323.1728  0.180541 -424.179406 -424.169807 -424.168863 -424.213919  36.199 -1957.556996 -1970.197537 -1982.052437 -1816.332331
113229  gdb_113230                COC1CC1(O)C1CN1       3.06343    1.090730    0.983820   1.8288   76.10 -0.2248  0.0632  0.2880  1294.0117  0.169669 -440.221143 -440.211740 -440.210796 -440.255502  35.046 -1835.143168 -1847.017521 -1858.279425 -1700.199240
113230  gdb_113231                COC1CC1(O)C1CO1       3.11302    1.094110    0.988290   1.6541   72.86 -0.2275  0.0672  0.2947  1271.8619  0.156743 -460.101616 -460.092300 -460.091355 -460.135875  34.296 -1772.409838 -1783.450231 -1794.118512 -1644.140723
113231  gdb_113232                OCC1CC1(O)C1CC1       2.84823    1.108780    0.981030   2.9183   78.99 -0.2487  0.0587  0.3074  1310.4362  0.181513 -424.189972 -424.180426 -424.179482 -424.224504  36.362 -1964.187256 -1976.861055 -1988.715956 -1822.974513
113232  gdb_113233                OCC1CC1(O)C1CN1       2.89121    1.113450    0.986120   3.6595   75.45 -0.2397  0.0485  0.2881  1283.1882  0.170483 -440.230782 -440.221401 -440.220457 -440.265316  35.285 -1841.191727 -1853.079885 -1864.341789 -1706.357613
113233  gdb_113234                OCC1CC1(O)C1CO1       2.99985    1.072380    0.956490   2.6274   72.16 -0.2485  0.0613  0.3098  1292.8584  0.157701 -460.113885 -460.104653 -460.103709 -460.148475  34.381 -1780.108746 -1791.201850 -1801.870758 -1652.047337
113234  gdb_113235                 CC1(CC#C)CC1CO       4.41293    0.764970    0.728440   1.6139   85.34 -0.2582  0.0504  0.3085  1600.8191  0.179411 -387.039415 -387.028894 -387.027949 -387.075070  38.657 -2006.387236 -2018.449842 -2030.304114 -1866.135210
113235  gdb_113236                 CC1(CC#C)NC1CO       4.26160    0.796480    0.758420   1.9301   81.38 -0.2481  0.0388  0.2868  1540.9491  0.168610 -403.086785 -403.076598 -403.075654 -403.122347  37.413 -1887.508166 -1898.891180 -1910.153084 -1753.575156
113236  gdb_113237                 CC1(CC#C)OC1CO       4.49832    0.793460    0.756120   1.8341   77.87 -0.2613  0.0434  0.3046  1530.7313  0.155526 -422.970522 -422.960323 -422.959379 -423.006160  36.935 -1826.823026 -1837.309956 -1847.978864 -1699.675270
113237  gdb_113238                 CC1(CC#N)CC1CO       4.42878    0.766260    0.729000   4.4916   80.16 -0.2715  0.0312  0.3027  1569.0806  0.169207 -403.148378 -403.138226 -403.137282 -403.183886  36.535 -1926.158328 -1937.563304 -1948.825208 -1792.191432
113238  gdb_113239                 CC1(CC#N)NC1CO       4.33791    0.791810    0.752820   2.7233   76.40 -0.2605  0.0185  0.2790  1518.3047  0.158247 -419.194213 -419.184360 -419.183416 -419.229656  35.402 -1806.316032 -1817.019453 -1827.688361 -1678.685721
113239  gdb_113240                 CC1(CC#N)OC1CO       4.54447    0.792550    0.753400   3.4958   72.86 -0.2768  0.0230  0.2998  1503.8032  0.145218 -439.078091 -439.068243 -439.067298 -439.113597  34.872 -1745.719370 -1755.537376 -1765.612661 -1624.866157
113240  gdb_113241                 CCC1CC1(C)CC#C       4.29783    0.766550    0.729980   0.7251   92.56 -0.2571  0.0532  0.3102  1665.4012  0.202919 -351.120252 -351.109542 -351.108597 -351.155939  39.916 -2193.446414 -2207.168154 -2220.208418 -2040.099530
113241  gdb_113242                 CCC1CC1(C)CC#N       4.31169    0.767730    0.730430   4.1396   87.37 -0.2808  0.0338  0.3146  1633.8569  0.192732 -367.229463 -367.219122 -367.218178 -367.265007  37.791 -2113.373128 -2126.437238 -2138.885134 -1966.313884
113242  gdb_113243                 CCC1CC1(O)CC#C       4.76037    0.778350    0.751050   0.9180   85.57 -0.2483  0.0434  0.2917  1599.7219  0.179273 -387.047885 -387.037504 -387.036560 -387.083402  38.578 -2011.702238 -2023.852694 -2035.707594 -1871.363615
113243  gdb_113244                 CCC1CC1(O)CC#N       4.74358    0.778250    0.750220   3.2241   80.41 -0.2707  0.0254  0.2961  1571.7140  0.168943 -403.156079 -403.146028 -403.145084 -403.191481  36.565 -1930.990775 -1942.459130 -1953.721034 -1796.957363
113244  gdb_113245                 CCC1NC1(C)CC#N       4.28966    0.786650    0.744410   4.2718   84.07 -0.2568  0.0244  0.2813  1595.8244  0.181220 -383.273297 -383.263047 -383.262103 -383.308982  37.028 -1992.275187 -2004.507219 -2016.362120 -1851.681795
113245  gdb_113246                 CCC1OC1(C)CC#C       4.41457    0.793860    0.755210   1.9744   85.52 -0.2538  0.0499  0.3037  1597.4073  0.178605 -387.050343 -387.039772 -387.038828 -387.086266  38.477 -2013.244655 -2025.275885 -2037.130785 -1873.160801
113246  gdb_113247                 CCC1OC1(C)CC#N       4.44833    0.794760    0.754720   5.0023   80.43 -0.2764  0.0295  0.3058  1567.4634  0.168351 -403.158463 -403.148253 -403.147309 -403.194257  36.380 -1932.486757 -1943.855337 -1955.117241 -1798.699328
113247  gdb_113248                 CCN1CC1(C)CC#C       4.35617    0.799410    0.758950   1.1534   89.51 -0.2260  0.0543  0.2803  1599.3388  0.190862 -367.157679 -367.147098 -367.146154 -367.193393  39.092 -2068.328022 -2081.241530 -2093.689426 -1921.375455
113248  gdb_113249                 CCN1CC1(C)CC#N       4.35453    0.801080    0.759810   3.9177   84.35 -0.2410  0.0345  0.2755  1567.9043  0.180626 -383.266629 -383.256409 -383.255465 -383.302217  36.993 -1988.090957 -2000.341815 -2012.196715 -1847.436697
113249  gdb_113250                 COC1CC1(C)CC#C       3.90817    0.851370    0.828410   1.1369   85.24 -0.2392  0.0514  0.2905  1485.7955  0.178893 -387.034071 -387.023620 -387.022676 -387.069529  38.260 -2003.033828 -2015.140359 -2026.995260 -1862.658183
113250  gdb_113251                 COC1CC1(C)CC#N       3.91312    0.852080    0.828830   4.1835   80.21 -0.2536  0.0321  0.2857  1456.3422  0.168658 -403.142920 -403.132830 -403.131885 -403.178250  36.159 -1922.733384 -1934.177266 -1945.438542 -1788.654791
113251  gdb_113252                 COC1CC1(N)CC#N       4.01927    0.870300    0.841130   4.0251   76.68 -0.2354  0.0318  0.2671  1419.2236  0.158022 -419.187335 -419.177496 -419.176552 -419.222341  35.589 -1802.000025 -1812.712231 -1823.381139 -1674.095493
113252  gdb_113253                 COC1CC1(O)CC#C       3.99484    0.898740    0.858890   1.3950   78.40 -0.2374  0.0410  0.2784  1406.9665  0.155297 -422.957518 -422.947423 -422.946479 -422.992602  36.945 -1818.662899 -1829.215090 -1839.883998 -1691.167503
113253  gdb_113254                 COC1CC1(O)CC#N       4.15377    0.873310    0.841760   5.4309   73.15 -0.2468  0.0319  0.2787  1402.6229  0.145085 -439.065608 -439.055932 -439.054988 -439.100580  34.767 -1737.886176 -1747.812113 -1757.888025 -1616.697872
113254  gdb_113255                 OCC1CC1(O)CC#C       4.88860    0.778490    0.750640   0.6634   78.25 -0.2498  0.0413  0.2911  1533.3903  0.155855 -422.967245 -422.957070 -422.956126 -423.002670  37.298 -1824.766679 -1835.268670 -1845.937578 -1697.485264
113255  gdb_113256                 OCC1CC1(O)CC#N       3.74874    0.911480    0.853630   1.9474   72.39 -0.2676  0.0180  0.2856  1370.8835  0.146276 -439.078930 -439.069424 -439.068480 -439.113687  34.742 -1746.245850 -1756.278464 -1766.354376 -1624.922633
113256  gdb_113257                 CC1(CC1CO)NC=O       1.98193    1.544620    1.135030   5.2044   75.83 -0.2455  0.0136  0.2591  1169.1087  0.169900 -440.297056 -440.287297 -440.286353 -440.331813  35.935 -1882.779259 -1894.430218 -1905.692122 -1748.085079
113257  gdb_113258                 CC1(CC1CO)OC=N       2.91186    0.874970    0.801360   2.5885   78.13 -0.2598  0.0203  0.2802  1505.1595  0.168505 -440.261744 -440.251615 -440.250671 -440.297208  36.587 -1860.620661 -1872.039442 -1883.301346 -1726.370130
113258  gdb_113259                 CC1(CC1CO)OC=O       2.88681    0.876900    0.798990   3.7569   73.15 -0.2724  0.0020  0.2744  1480.3798  0.156239 -460.164644 -460.154694 -460.153750 -460.199865  35.614 -1811.960475 -1822.603028 -1833.271936 -1684.295024
113259  gdb_113260                 CC1(CC=O)CC1CO       4.47118    0.716980    0.684400   2.9273   80.33 -0.2444 -0.0210  0.2233  1664.8263  0.179254 -424.216942 -424.206375 -424.205431 -424.253369  37.501 -1981.111174 -1993.144287 -2004.999187 -1841.087561
113260  gdb_113261                 CC1(CC=O)NC1CO       3.32881    0.877110    0.781880   3.0065   76.28 -0.2468 -0.0383  0.2086  1489.8951  0.168571 -440.263247 -440.253013 -440.252069 -440.299642  36.223 -1861.563807 -1872.916700 -1884.178604 -1727.897487
113261  gdb_113262                 CC1(CC=O)OC1CO       4.62215    0.749100    0.707910   1.5469   72.93 -0.2525 -0.0294  0.2231  1587.9544  0.155330 -460.148485 -460.138200 -460.137256 -460.185066  35.835 -1801.820557 -1812.252895 -1822.921803 -1675.008519
113262  gdb_113263                 CCC1CC1(C)CC=O       4.36048    0.718560    0.686040   2.8743   87.52 -0.2419 -0.0192  0.2226  1731.5477  0.202717 -388.297892 -388.287119 -388.286175 -388.334413  38.776 -2168.241260 -2181.922839 -2194.963731 -2015.161695
113263  gdb_113264                 CCC1CC1(C)NC=O       3.88048    0.823740    0.788160   3.6205   84.15 -0.2434  0.0315  0.2749  1564.5924  0.192463 -404.371092 -404.360659 -404.359715 -404.406875  37.980 -2065.570748 -2078.576499 -2091.024395 -1918.405455
113264  gdb_113265                 CCC1CC1(C)OC=O       3.86208    0.785240    0.729270   4.2399   80.83 -0.2665  0.0077  0.2742  1626.2684  0.179481 -424.244604 -424.234311 -424.233367 -424.280179  37.013 -1998.469328 -2010.674378 -2022.529278 -1857.911077
113265  gdb_113266                 CCC1CC1(O)CC=O       4.17025    0.752350    0.706200   1.9690   80.43 -0.2427 -0.0240  0.2187  1659.6992  0.178900 -424.223017 -424.212466 -424.211521 -424.259448  37.692 -1984.923291 -1996.966444 -2008.820716 -1844.902188
113266  gdb_113267                 CCC1NC1(C)CC=O       4.49812    0.729040    0.691560   2.5245   84.15 -0.2448 -0.0265  0.2183  1700.5153  0.191302 -404.342185 -404.331532 -404.330587 -404.378706  37.996 -2047.431345 -2060.299045 -2072.746313 -1900.729154
113267  gdb_113268                 CCC1OC1(C)CC=O       4.52108    0.750580    0.708330   3.1877   80.50 -0.2469 -0.0238  0.2230  1655.3049  0.178453 -424.228678 -424.218033 -424.217089 -424.265518  37.345 -1988.475620 -2000.459786 -2012.314686 -1848.711167
113268  gdb_113269                 CCN1CC1(C)CC=O       4.34159    0.753690    0.717300   2.8155   84.49 -0.2327 -0.0215  0.2112  1656.7383  0.190695 -404.334487 -404.323848 -404.322903 -404.371119  37.928 -2042.600781 -2055.477266 -2067.924534 -1895.968243
113269  gdb_113270                 COC1CC1(C)CC=O       3.67114    0.811910    0.781930   2.4098   80.41 -0.2369 -0.0208  0.2161  1537.6827  0.178803 -424.211855 -424.201414 -424.200470 -424.247935  37.085 -1977.919036 -1990.031214 -2001.886114 -1837.677677
113270  gdb_113271                 COC1CC1(C)NC=O       4.00056    0.872270    0.836820   3.3974   77.49 -0.2403  0.0291  0.2695  1452.6150  0.168282 -440.284669 -440.274410 -440.273466 -440.320535  36.418 -1875.006305 -1886.343510 -1897.605414 -1741.008033
113271  gdb_113272                 COC1CC1(C)OC=N       3.62240    0.853060    0.845940   2.4283   78.64 -0.2482  0.0228  0.2711  1474.8587  0.167831 -440.254404 -440.244255 -440.243311 -440.289739  36.316 -1856.014745 -1867.420976 -1878.682880 -1721.683266
113272  gdb_113273                 COC1CC1(C)OC=O       3.62247    0.848420    0.841900   3.3081   73.66 -0.2530  0.0043  0.2572  1451.9054  0.155552 -460.157360 -460.147363 -460.146419 -460.192561  35.347 -1807.389700 -1818.002760 -1828.671668 -1679.711699
113273  gdb_113274                 COC1CC1(O)CC=O       4.02191    0.823090    0.795310   3.5638   73.09 -0.2311 -0.0191  0.2121  1483.8283  0.155277 -460.136653 -460.126571 -460.125627 -460.172619  35.700 -1794.395871 -1804.955592 -1815.624500 -1667.197914
113274  gdb_113275                 OCC1CC1(O)CC=O       4.49921    0.810090    0.779870   1.8864   72.91 -0.2487 -0.0349  0.2138  1485.7161  0.156200 -460.148709 -460.138873 -460.137929 -460.183876  35.604 -1801.961119 -1812.675208 -1823.344116 -1674.261783
113275  gdb_113276                CCC1CC1(C=O)C#C       2.36739    1.170730    0.903190   2.0875   84.72 -0.2502 -0.0313  0.2189  1353.3871  0.155987 -385.862571 -385.852676 -385.851732 -385.897361  36.168 -1895.758655 -1906.436975 -1917.105883 -1768.334795
113276  gdb_113277                CCC1CC1(C=O)C#N       2.35899    1.178900    0.906930   3.0139   79.13 -0.2759 -0.0503  0.2255  1325.2661  0.145855 -401.968798 -401.959291 -401.958347 -402.003393  33.969 -1813.812882 -1823.845496 -1833.921408 -1692.644032
113277  gdb_113278                CCC1NC1(C=O)C#C       2.59678    1.077030    0.864750   3.2696   81.18 -0.2481 -0.0311  0.2169  1385.0086  0.144477 -401.899740 -401.889914 -401.888970 -401.934896  35.302 -1770.478365 -1780.310804 -1790.386716 -1649.661548
113278  gdb_113279                CCC1NC1(C=O)C#N       2.62064    1.079760    0.869560   5.0950   75.75 -0.2741 -0.0512  0.2229  1357.8166  0.134097 -418.004135 -417.994646 -417.993702 -418.039168  33.252 -1687.382996 -1696.537725 -1706.020641 -1572.866369
113279  gdb_113280                CCC1OC1(C=O)C#C       2.69554    1.083010    0.865870   2.7170   77.39 -0.2611 -0.0447  0.2164  1364.9308  0.131500 -421.778572 -421.768831 -421.767886 -421.813715  34.599 -1706.715293 -1715.712517 -1725.194806 -1592.627882
113280  gdb_113281                CCC1OC1(C=O)C#N       2.72071    1.084650    0.869430   5.3881   72.01 -0.2860 -0.0657  0.2203  1339.1667  0.121131 -437.881277 -437.871876 -437.870931 -437.916211  32.596 -1622.559434 -1630.880831 -1639.770123 -1514.718247
113281  gdb_113282                CCN1CC1(C=O)C#C       2.37887    1.236440    0.939880   1.0362   82.09 -0.2421 -0.0460  0.1961  1297.7422  0.143811 -401.891219 -401.881480 -401.880536 -401.925808  35.343 -1765.131361 -1775.018393 -1785.094305 -1643.958746
113282  gdb_113283                CCN1CC1(C=O)C#N       2.35992    1.247870    0.943950   3.0115   76.45 -0.2631 -0.0655  0.1976  1270.4647  0.133526 -417.996044 -417.986657 -417.985713 -418.030477  33.267 -1682.305821 -1691.524556 -1701.007472 -1567.412688
113283  gdb_113284                CNC1CC1(C=O)C#N       2.43535    1.216540    0.942050   3.3343   76.49 -0.2370 -0.0534  0.1836  1271.1867  0.134541 -418.004346 -417.994981 -417.994036 -418.038843  33.265 -1687.515401 -1696.747940 -1706.230229 -1572.662428
113284  gdb_113285                COC1CC1(C=O)C#C       2.24437    1.318670    1.108600   2.8710   78.00 -0.2396 -0.0279  0.2117  1180.9581  0.131793 -421.775019 -421.765402 -421.764458 -421.809465  34.575 -1704.485754 -1713.560789 -1723.043705 -1589.960969
113285  gdb_113286                COC1CC1(C=O)C#N       2.23351    1.329880    1.112110   2.6957   72.70 -0.2665 -0.0465  0.2200  1155.4236  0.121640 -437.881018 -437.871780 -437.870836 -437.915292  32.404 -1622.396909 -1630.820590 -1639.710510 -1514.141566
113286  gdb_113287                OCC1CC1(C=O)C#C       2.38252    1.168550    0.902310   2.0386   77.05 -0.2537 -0.0383  0.2154  1298.5615  0.132683 -421.782089 -421.772441 -421.771497 -421.816700  34.852 -1708.922243 -1717.977825 -1727.460741 -1594.500997
113287  gdb_113288                OCC1CC1(C=O)C#N       2.37278    1.176280    0.905780   2.4931   71.65 -0.2789 -0.0573  0.2216  1271.1896  0.122515 -437.887468 -437.878211 -437.877267 -437.921864  32.672 -1626.444342 -1634.856100 -1643.746020 -1518.265556
113288  gdb_113289                OCC1NC1(C=O)C#C       2.48431    1.188520    0.905220   3.2284   73.72 -0.2529 -0.0455  0.2073  1271.2080  0.121309 -437.819216 -437.809724 -437.808780 -437.853940  33.861 -1583.615598 -1591.879891 -1600.769811 -1475.642634
113289  gdb_113290                OCC1NC1(C=O)C#N       2.67576    1.078740    0.868950   4.1356   68.42 -0.2814 -0.0578  0.2237  1296.3273  0.110932 -453.923116 -453.913984 -453.913040 -453.957821  31.766 -1500.209612 -1507.810628 -1516.107552 -1398.602099
113290  gdb_113291                OCC1OC1(C=O)C#C       2.55583    1.188720    0.906640   2.6313   69.84 -0.2678 -0.0571  0.2108  1255.8048  0.108227 -457.697689 -457.688261 -457.687317 -457.732440  33.189 -1519.627250 -1527.043152 -1535.340075 -1418.408793
113291  gdb_113292                OCC1OC1(C=O)C#N       2.52735    1.195910    0.907180   1.8216   64.62 -0.2922 -0.0786  0.2136  1231.9848  0.097789 -473.799406 -473.790316 -473.789372 -473.833932  31.223 -1434.851412 -1441.590231 -1449.294159 -1339.869139
113292  gdb_113293                CCC1CC1(C=O)C=O       2.05843    1.303210    0.909970   0.8092   78.98 -0.2533 -0.0448  0.2085  1324.9240  0.156396 -423.044525 -423.034800 -423.033856 -423.079294  34.741 -1873.260575 -1884.044944 -1894.713852 -1745.567513
113293  gdb_113294                CCC1NC1(C=O)C=O       2.21842    1.200190    0.875510   2.4747   75.48 -0.2563 -0.0485  0.2078  1351.2508  0.145151 -439.085356 -439.075764 -439.074820 -439.120316  33.764 -1750.278223 -1760.256871 -1770.332783 -1629.082390
113294  gdb_113295                CCC1OC1(C=O)C=O       2.63595    1.130790    0.906090   2.8426   71.89 -0.2564 -0.0608  0.1956  1313.2021  0.131811 -458.959583 -458.950007 -458.949063 -458.994486  33.319 -1683.625472 -1692.725608 -1702.208524 -1569.131435
113295  gdb_113296                CCN1CC1(C=O)C=O       2.60090    1.150120    0.920420   2.5425   75.67 -0.2427 -0.0503  0.1924  1309.6021  0.144335 -439.073371 -439.063762 -439.062817 -439.108154  33.968 -1742.757528 -1752.725508 -1762.800793 -1621.450626
113296  gdb_113297                COC1CC1(C=O)C=O       1.96610    1.402230    1.050000   2.9176   71.92 -0.2478 -0.0332  0.2146  1201.1713  0.132352 -458.958202 -458.948681 -458.947737 -458.992976  33.174 -1682.758882 -1691.893531 -1701.376447 -1568.183897
113297  gdb_113298                OCC1CC1(C=O)C=O       2.06666    1.302420    0.909130   1.0128   71.45 -0.2578 -0.0520  0.2059  1271.3231  0.133039 -458.963443 -458.953952 -458.953008 -458.998084  33.451 -1686.047657 -1695.201131 -1704.684047 -1571.389213
113298  gdb_113299                OCC1NC1(C=O)C=O       2.25210    1.202800    0.876690   1.3077   68.18 -0.2631 -0.0554  0.2077  1289.3439  0.121948 -475.004980 -474.995717 -474.994773 -475.039788  32.260 -1563.508327 -1571.915693 -1580.805613 -1455.332050
113299  gdb_113300                OCC1OC1(C=O)C=O       2.27531    1.202980    0.878370   1.9711   64.45 -0.2627 -0.0677  0.1950  1277.2712  0.108390 -494.877146 -494.867823 -494.866879 -494.912156  31.927 -1495.562280 -1503.043442 -1511.340366 -1394.250324
113300  gdb_113301                 CCC1(CC1CO)C#C       2.46370    1.015130    0.825780   1.7097   86.41 -0.2401  0.0511  0.2912  1473.3108  0.179571 -387.040753 -387.030158 -387.029214 -387.076470  38.763 -2007.226843 -2019.243013 -2031.097913 -1867.013723
113301  gdb_113302                 CCC1(CC1CO)C#N       2.50661    1.013780    0.829210   4.8122   80.80 -0.2774  0.0337  0.3111  1446.5457  0.169398 -403.149528 -403.139290 -403.138346 -403.185133  36.571 -1926.879964 -1938.230974 -1949.492878 -1792.973936
113302  gdb_113303                 CCC1(CC1OC)C#C       2.08855    1.202330    0.991370   0.7730   86.37 -0.2279  0.0524  0.2802  1349.2224  0.179082 -387.036847 -387.026356 -387.025412 -387.072264  38.361 -2004.775793 -2016.857224 -2028.712124 -1864.374420
113303  gdb_113304                 CCC1(CC1OC)C#N       2.10183    1.204690    0.994630   3.5696   80.95 -0.2570  0.0338  0.2908  1324.6879  0.169028 -403.145425 -403.135313 -403.134369 -403.180723  36.108 -1924.305294 -1935.735371 -1946.997275 -1790.206621
113304  gdb_113305                 CCC1(NC1CO)C#C       2.52099    1.043090    0.840680   1.5708   82.73 -0.2416  0.0312  0.2728  1431.4091  0.168919 -403.087391 -403.077168 -403.076224 -403.122862  37.472 -1887.888437 -1899.248860 -1910.510764 -1753.898323
113305  gdb_113306                 CCC1(NC1CO)C#N       2.55250    1.037200    0.839720   2.4587   77.38 -0.2674  0.0113  0.2787  1411.0791  0.158504 -419.193751 -419.183823 -419.182879 -419.229230  35.440 -1806.026123 -1816.682481 -1827.351389 -1678.418403
113306  gdb_113307                 CCC1(OC1CO)C#C       2.55691    1.051610    0.844240   1.7512   78.83 -0.2584  0.0217  0.2801  1412.8818  0.155723 -422.967732 -422.957507 -422.956563 -423.003379  36.923 -1825.072276 -1835.542891 -1846.211799 -1697.930167
113307  gdb_113308                 CCC1(OC1CO)C#N       2.58618    1.045760    0.842750   3.5519   73.57 -0.2838  0.0012  0.2851  1393.0439  0.145279 -439.072862 -439.062944 -439.061999 -439.108423  34.934 -1742.438126 -1752.212206 -1762.287490 -1621.619425
113308  gdb_113309                 CCC1CC1(CC)C#C       2.42384    1.014890    0.824680   0.8932   93.76 -0.2357  0.0572  0.2928  1536.8466  0.203033 -351.122094 -351.111292 -351.110348 -351.157942  40.042 -2194.602286 -2208.266294 -2221.307186 -2041.356430
113309  gdb_113310                 CCC1CC1(CC)C#N       2.46152    1.013440    0.827720   4.3301   88.10 -0.2760  0.0390  0.3150  1510.6230  0.192890 -367.231322 -367.220880 -367.219936 -367.267081  37.833 -2114.539668 -2127.540399 -2139.988295 -1967.615338
113310  gdb_113311                 CCC1CC1(CO)C#C       2.55856    1.001530    0.826030   1.5922   86.66 -0.2468  0.0444  0.2913  1485.5522  0.179903 -387.044166 -387.033699 -387.032755 -387.079785  38.477 -2009.368532 -2021.465023 -2033.319923 -1869.093915
113311  gdb_113312                 CCC1CC1(CO)C#N       2.54589    1.007160    0.828830   3.7015   81.02 -0.2790  0.0269  0.3059  1460.2775  0.169659 -403.151992 -403.141840 -403.140896 -403.187579  36.392 -1928.426146 -1939.831122 -1951.093026 -1794.508823
113312  gdb_113313                 CCC1CC1(NC)C#N       2.39831    1.067830    0.853780   5.0424   84.83 -0.2332  0.0328  0.2660  1455.5007  0.181272 -383.263483 -383.253088 -383.252143 -383.299271  37.448 -1986.116813 -1998.257857 -2010.112130 -1845.588055
113313  gdb_113314                 CCC1CC1(OC)C#C       2.56481    1.067030    0.872230   0.8792   87.05 -0.2384  0.0396  0.2780  1440.5212  0.179024 -387.035657 -387.025170 -387.024226 -387.071143  38.339 -2004.029058 -2016.112998 -2027.967898 -1863.670982
113314  gdb_113315                 CCC1CC1(OC)C#N       2.58108    1.068350    0.874950   3.7646   81.51 -0.2706  0.0204  0.2910  1414.8502  0.168782 -403.142753 -403.132602 -403.131658 -403.178134  36.237 -1922.628590 -1934.034194 -1945.296098 -1788.582000
113315  gdb_113316                 CCC1NC1(CC)C#C       2.47371    1.036240    0.833110   0.9801   90.54 -0.2352  0.0391  0.2744  1504.3363  0.191821 -367.166645 -367.155999 -367.155055 -367.202464  39.122 -2073.954268 -2086.826988 -2099.274884 -1927.067589
113316  gdb_113317                 CCC1NC1(CC)C#N       2.50328    1.035370    0.835840   3.2082   85.03 -0.2656  0.0190  0.2846  1479.0763  0.181614 -383.273863 -383.263585 -383.262641 -383.309503  36.967 -1992.630357 -2004.844819 -2016.699719 -1852.008727
113317  gdb_113318                 CCC1NC1(CN)C#N       2.47873    1.050990    0.843280   4.3177   81.53 -0.2466  0.0225  0.2691  1444.1758  0.171006 -399.314111 -399.303975 -399.303031 -399.349603  36.369 -1869.282168 -1880.696556 -1891.958460 -1734.945041
113318  gdb_113319                 CCC1NC1(CO)C#C       2.31841    1.174840    0.891960   2.3608   83.32 -0.2469  0.0254  0.2722  1372.3428  0.169160 -403.091204 -403.081221 -403.080277 -403.126033  37.098 -1890.281129 -1901.792154 -1913.054058 -1755.888154
113319  gdb_113320                 CCC1NC1(CO)C#N       2.44139    1.062010    0.845800   4.3715   77.77 -0.2713  0.0129  0.2842  1418.5791  0.158531 -419.193692 -419.183783 -419.182839 -419.229170  35.346 -1805.989100 -1816.657380 -1827.326288 -1678.380752
113320  gdb_113321                 CCC1OC1(CC)C#C       2.51587    1.053600    0.844100   1.7074   86.53 -0.2565  0.0288  0.2853  1474.6170  0.178857 -387.048087 -387.037503 -387.036559 -387.084002  38.433 -2011.828995 -2023.852067 -2035.706967 -1871.740120
113321  gdb_113322                 CCC1OC1(CC)C#N       2.54194    1.052380    0.845830   4.2367   81.11 -0.2911  0.0082  0.2993  1450.6068  0.168511 -403.154125 -403.143864 -403.142920 -403.189960  36.384 -1929.764623 -1941.101200 -1952.363104 -1796.002922
113322  gdb_113323                 CCC1OC1(CN)C#N       2.55752    1.059180    0.850360   5.3219   77.71 -0.2534  0.0111  0.2645  1419.9531  0.157881 -419.193662 -419.183559 -419.182615 -419.229221  35.820 -1805.970274 -1816.516818 -1827.185726 -1678.412755
113323  gdb_113324                 CCC1OC1(CO)C#C       2.51698    1.067110    0.851170   2.2395   79.30 -0.2604  0.0219  0.2823  1418.8742  0.155691 -422.967650 -422.957405 -422.956461 -423.003404  36.887 -1825.020820 -1835.478885 -1846.147793 -1697.945855
113324  gdb_113325                 CCC1OC1(CO)C#N       2.56419    1.060150    0.850460   4.9987   73.96 -0.2880  0.0014  0.2894  1397.6885  0.145331 -439.072662 -439.062757 -439.061813 -439.108206  34.856 -1742.312624 -1752.094862 -1762.170774 -1621.483256
113325  gdb_113326                 CCN1CC1(CC)C#C       2.46925    1.062420    0.858910   1.4426   90.79 -0.2289  0.0445  0.2735  1475.5069  0.191026 -367.154327 -367.143715 -367.142770 -367.189952  39.122 -2066.224612 -2079.118667 -2091.565936 -1919.216196
113326  gdb_113327                 CCN1CC1(CC)C#N       2.51451    1.059960    0.862570   4.8015   85.12 -0.2506  0.0255  0.2760  1449.6139  0.180885 -383.262187 -383.251943 -383.250999 -383.297639  36.972 -1985.303562 -1997.539360 -2009.394260 -1844.563961
113327  gdb_113328                 CCN1CC1(CN)C#N       2.34561    1.137330    0.924120   4.2048   81.29 -0.2508  0.0202  0.2710  1363.7828  0.170273 -399.304591 -399.294525 -399.293581 -399.339741  36.443 -1863.308282 -1874.766596 -1886.028500 -1728.756547
113328  gdb_113329                 CCN1CC1(CO)C#C       2.16078    1.229990    0.913770   1.4691   83.55 -0.2273  0.0387  0.2660  1356.3261  0.168006 -403.074895 -403.064678 -403.063734 -403.109978  37.670 -1880.047084 -1891.411272 -1902.673176 -1745.813497
113329  gdb_113330                 CCN1CC1(CO)C#N       2.15309    1.238330    0.916870   4.1009   77.96 -0.2483  0.0186  0.2670  1329.4050  0.157718 -419.182017 -419.172143 -419.171199 -419.216952  35.592 -1798.662932 -1809.353176 -1820.022084 -1670.713847
113330  gdb_113331                 CNC1(CC1CO)C#N       2.47179    1.055480    0.849560   3.4605   77.46 -0.2377  0.0247  0.2624  1398.5105  0.157915 -419.181423 -419.171265 -419.170321 -419.217042  36.137 -1798.290192 -1808.802223 -1819.471131 -1670.770323
113331  gdb_113332                 CNC1(CC1OC)C#N       2.12678    1.257860    1.035240   4.0414   77.82 -0.2323  0.0257  0.2580  1271.4698  0.157766 -419.178669 -419.168774 -419.167830 -419.213554  35.443 -1796.562032 -1807.239098 -1817.908006 -1668.581572
113332  gdb_113333                 CNC1CC1(CO)C#N       2.26926    1.206200    0.918700   4.2454   78.16 -0.2241  0.0246  0.2488  1322.7445  0.158737 -419.187295 -419.177472 -419.176528 -419.222058  35.599 -1801.974925 -1812.697171 -1823.366079 -1673.917908
113333  gdb_113334                 CNC1CC1(NC)C#N       2.10818    1.227140    1.017480   5.2030   81.58 -0.2235  0.0314  0.2549  1308.8341  0.170596 -399.304786 -399.294801 -399.293857 -399.339754  36.229 -1863.430646 -1874.939789 -1886.201693 -1728.764705
113334  gdb_113335                 CNC1CC1(OC)C#N       2.61512    1.122810    0.913810   4.2745   78.36 -0.2273  0.0148  0.2421  1346.9712  0.157504 -419.176685 -419.166689 -419.165744 -419.211810  35.582 -1795.317054 -1805.930741 -1816.599022 -1667.487196
113335  gdb_113336                 COC1(CC1CO)C#C       2.60452    1.071180    0.875040   0.9282   79.55 -0.2429  0.0369  0.2797  1376.4219  0.155583 -422.954605 -422.944318 -422.943374 -422.989986  37.069 -1816.834965 -1827.266675 -1837.935583 -1689.525939
113336  gdb_113337                 COC1(CC1CO)C#N       2.18772    1.249990    1.087790   3.9097   73.48 -0.2736  0.0098  0.2835  1220.0858  0.145900 -439.064930 -439.055271 -439.054327 -439.099775  34.507 -1737.460724 -1747.397329 -1757.473241 -1616.192728
113337  gdb_113338                 COC1CC1(CO)C#C       2.15449    1.194600    0.995630   2.0833   79.39 -0.2360  0.0398  0.2759  1299.1132  0.155902 -422.958319 -422.948122 -422.947178 -422.993703  36.842 -1819.165534 -1829.653719 -1840.322627 -1691.858390
113338  gdb_113339                 COC1CC1(CO)C#N       2.11365    1.214640    0.997080   2.9049   74.07 -0.2627  0.0212  0.2839  1275.4414  0.145682 -439.065866 -439.056010 -439.055066 -439.101212  34.710 -1738.048073 -1747.861059 -1757.936971 -1617.094458
113339  gdb_113340                 COC1CC1(OC)C#C       2.21324    1.265560    1.072330   0.8677   79.81 -0.2299  0.0321  0.2620  1252.1763  0.154943 -422.946326 -422.936104 -422.935159 -422.981454  36.725 -1811.639818 -1822.112316 -1832.780597 -1684.172033
113340  gdb_113341                 COC1CC1(OC)C#N       2.21906    1.269260    1.074560   2.7980   74.51 -0.2567  0.0125  0.2692  1228.9438  0.144627 -439.052886 -439.042979 -439.042035 -439.087968  34.661 -1729.903006 -1739.683989 -1749.759901 -1608.783729
113341  gdb_113342                 NCC1(NC1CO)C#N       2.53412    1.049150    0.845390   3.6855   73.96 -0.2528  0.0156  0.2685  1379.1006  0.147852 -435.234004 -435.224208 -435.223263 -435.269313  34.883 -1682.681071 -1692.531080 -1702.606365 -1561.344048
113342  gdb_113343                 NCC1(OC1CO)C#N       2.60421    1.050490    0.845900   4.7249   70.26 -0.2592  0.0048  0.2640  1364.0773  0.134605 -455.112478 -455.102713 -455.101769 -455.147738  34.396 -1618.693351 -1627.674260 -1637.157176 -1504.063144
113343  gdb_113344                 OCC1CC1(CO)C#C       2.60533    1.001480    0.827140   1.6562   79.35 -0.2515  0.0406  0.2921  1421.6823  0.156356 -422.962791 -422.952514 -422.951570 -422.998321  37.223 -1821.971754 -1832.409739 -1843.078647 -1694.756227
113344  gdb_113345                 OCC1CC1(CO)C#N       2.60162    1.006210    0.830230   4.0935   73.78 -0.2806  0.0235  0.3041  1396.2597  0.146084 -439.070143 -439.060179 -439.059235 -439.105617  35.152 -1740.731929 -1750.477144 -1760.553056 -1619.858635
113345  gdb_113346                 OCC1NC1(CO)C#C       2.34573    1.175790    0.891700   2.5225   75.64 -0.2503  0.0195  0.2698  1315.5584  0.145995 -439.011554 -439.001867 -439.000922 -439.046212  35.704 -1703.966804 -1713.885839 -1723.961123 -1582.581463
113346  gdb_113347                 OCC1NC1(CO)C#N       2.51510    1.053380    0.845430   3.2914   70.25 -0.2750  0.0067  0.2818  1357.0558  0.135307 -455.113219 -455.103630 -455.102686 -455.148467  33.914 -1619.158335 -1628.249686 -1637.732602 -1504.520598
113347  gdb_113348                 OCC1OC1(CO)C#C       2.57534    1.056150    0.846480   0.5186   71.73 -0.2634  0.0159  0.2793  1363.2124  0.132443 -458.887007 -458.877091 -458.876146 -458.922469  35.452 -1638.083379 -1646.970162 -1656.452450 -1523.940119
113348  gdb_113349                 OCC1OC1(CO)C#N       2.62069    1.047950    0.844320   3.9684   66.56 -0.2903 -0.0047  0.2856  1343.8186  0.122011 -474.991143 -474.981566 -474.980621 -475.026388  33.448 -1554.825485 -1563.035813 -1571.925105 -1446.923430
113349  gdb_113350                 CCC1(CC1CO)C=O       2.68438    0.956910    0.826970   3.0315   80.90 -0.2480 -0.0161  0.2319  1470.4841  0.179922 -424.224021 -424.213602 -424.212658 -424.259815  37.339 -1985.553310 -1997.679294 -2009.534194 -1845.132484
113350  gdb_113351                 CCC1(CC1OC)C=O       1.86839    1.322180    0.974510   2.6125   81.25 -0.2409 -0.0195  0.2214  1339.3943  0.179338 -424.219678 -424.209332 -424.208388 -424.255187  36.968 -1982.828039 -1994.999831 -2006.854731 -1842.228372
113351  gdb_113352                 CCC1(NC1CO)C=O       2.73914    0.976150    0.833380   1.4041   77.98 -0.2605 -0.0339  0.2265  1438.2820  0.169052 -440.269445 -440.259375 -440.258431 -440.304973  36.137 -1865.453108 -1876.908912 -1888.170816 -1731.242738
113352  gdb_113353                 CCC1(OC1CO)C=O       2.73078    0.992950    0.840080   1.4509   73.57 -0.2590 -0.0396  0.2195  1415.6870  0.155982 -460.149765 -460.139674 -460.138730 -460.185511  35.664 -1802.623769 -1813.177843 -1823.846751 -1675.287760
113353  gdb_113354                 CCC1CC1(CC)C=O       2.09225    1.110260    0.832410   2.8410   88.05 -0.2453 -0.0192  0.2261  1511.5166  0.203318 -388.304257 -388.293588 -388.292644 -388.340306  38.602 -2172.235355 -2185.982195 -2199.023087 -2018.859605
113354  gdb_113355                 CCC1CC1(CO)C=O       2.17673    1.096720    0.831960   2.9281   80.56 -0.2472 -0.0219  0.2253  1460.0077  0.180148 -424.225925 -424.215529 -424.214584 -424.261758  37.195 -1986.748087 -1998.888504 -2010.742776 -1846.351734
113355  gdb_113356                 CCC1CC1(OC)C=O       2.14602    1.182150    0.879280   2.4669   81.28 -0.2427 -0.0252  0.2175  1415.9727  0.179095 -424.219021 -424.208613 -424.207669 -424.254741  37.102 -1982.415765 -1994.548652 -2006.403552 -1841.948503
113356  gdb_113357                 CCC1NC1(CC)C=O       2.15994    1.129220    0.847600   2.2333   84.89 -0.2545 -0.0325  0.2220  1474.2075  0.192267 -404.349954 -404.339490 -404.338545 -404.385901  37.578 -2052.306463 -2065.292761 -2077.740030 -1905.244081
113357  gdb_113358                 CCC1NC1(CO)C=O       2.20767    1.131850    0.854010   2.4010   77.34 -0.2588 -0.0370  0.2218  1416.9698  0.169284 -440.272079 -440.261963 -440.261019 -440.308008  35.922 -1867.105966 -1878.532905 -1889.794809 -1733.147228
113358  gdb_113359                 CCC1OC1(CC)C=O       2.68213    0.999460    0.843190   2.6582   81.06 -0.2522 -0.0334  0.2188  1474.7187  0.179239 -424.230254 -424.219845 -424.218901 -424.266218  37.082 -1989.464574 -2001.596833 -2013.451733 -1849.150424
113359  gdb_113360                 CCC1OC1(CO)C=O       2.25352    1.140890    0.859120   3.3136   73.43 -0.2531 -0.0410  0.2121  1396.9229  0.155805 -460.146541 -460.136338 -460.135394 -460.182587  35.648 -1800.600680 -1811.084473 -1821.753381 -1673.452924
113360  gdb_113361                 CCN1CC1(CC)C=O       2.69819    1.001870    0.856920   3.0552   84.94 -0.2376 -0.0215  0.2160  1474.4895  0.191351 -404.338174 -404.327685 -404.326741 -404.373968  37.828 -2044.914407 -2057.885018 -2070.332914 -1897.756016
113361  gdb_113362                 CCN1CC1(CO)C=O       2.64090    1.084460    0.929720   2.8570   77.63 -0.2436 -0.0347  0.2089  1353.3922  0.168632 -440.262434 -440.252505 -440.251561 -440.297648  35.923 -1861.053642 -1872.597925 -1883.859829 -1726.646234
113362  gdb_113363                 COC1(CC1CO)C=O       2.89190    1.005220    0.872890   2.4205   74.31 -0.2421 -0.0223  0.2198  1375.6652  0.155971 -460.136843 -460.126724 -460.125780 -460.172240  35.716 -1794.515098 -1805.051601 -1815.720509 -1666.960088
113363  gdb_113364                 COC1CC1(CO)C=O       1.91998    1.309220    0.976830   2.4676   73.79 -0.2476 -0.0236  0.2240  1289.1741  0.156078 -460.140435 -460.130314 -460.129370 -460.175882  35.612 -1796.769110 -1807.304359 -1817.973267 -1669.245476
113364  gdb_113365                 COC1CC1(OC)C=O       1.95936    1.402020    1.050770   2.1142   74.72 -0.2405 -0.0256  0.2149  1241.8316  0.155135 -460.130261 -460.120143 -460.119198 -460.165567  35.450 -1790.384833 -1800.921965 -1811.590245 -1662.772721
113365  gdb_113366                 OCC1CC1(CO)C=O       2.20838    1.089610    0.829830   2.7223   73.16 -0.2529 -0.0284  0.2245  1400.7785  0.156875 -460.145739 -460.135650 -460.134706 -460.181258  35.822 -1800.097418 -1810.652747 -1821.321655 -1672.618964
113366  gdb_113367                 OCC1NC1(CO)C=O       2.27858    1.120990    0.854420   1.2356   69.78 -0.2646 -0.0427  0.2218  1355.1886  0.146223 -476.192137 -476.182402 -476.181458 -476.227518  34.431 -1680.608409 -1690.496696 -1700.572608 -1559.420733
113367  gdb_113368                 OCC1OC1(CO)C=O       2.68292    1.012400    0.850290   2.5796   66.40 -0.2625 -0.0433  0.2192  1359.7149  0.132727 -496.068243 -496.058489 -496.057545 -496.103734  34.131 -1615.134747 -1624.122559 -1633.605475 -1500.753662
113368  gdb_113369                  CCC1(CC)CC1CO       2.17517    0.987040    0.832700   1.3908   89.60 -0.2555  0.0782  0.3337  1565.8993  0.227163 -389.480480 -389.469285 -389.468340 -389.517032  41.119 -2282.474254 -2297.668129 -2311.894386 -2116.043179
113369  gdb_113370                  CCC1(CC)CC1OC       2.23702    1.135200    0.917520   1.0542   89.70 -0.2311  0.0752  0.3064  1453.4573  0.226632 -389.474718 -389.463629 -389.462685 -389.510652  40.797 -2278.858547 -2294.118938 -2308.345822 -2112.039672
113370  gdb_113371                  CCC1(CC)NC1CO       1.92910    1.142950    0.821410   2.4875   85.78 -0.2409  0.0680  0.3089  1525.1701  0.216474 -405.526729 -405.515846 -405.514902 -405.563226  39.937 -2162.891746 -2177.392224 -2191.026112 -2002.803533
113371  gdb_113372                  CCC1(CC)OC1CO       2.51269    1.021660    0.848090   2.0819   81.84 -0.2586  0.0716  0.3302  1484.7963  0.203439 -425.411227 -425.400394 -425.399450 -425.447612  39.347 -2102.684140 -2116.327441 -2129.368333 -1949.263210
113372  gdb_113373                  CCC1(CC1CO)OC       2.34543    1.005550    0.853760   1.1062   82.42 -0.2448  0.0785  0.3233  1492.5751  0.203160 -425.399372 -425.388451 -425.387507 -425.435474  39.574 -2095.245021 -2108.833101 -2121.873993 -1941.646505
113373  gdb_113374                  CCC1(CC1OC)OC       2.29803    1.098620    0.914820   0.9495   83.30 -0.2381  0.0903  0.3283  1444.3046  0.202324 -425.392020 -425.381042 -425.380098 -425.428195  39.346 -2090.631575 -2104.183887 -2117.224779 -1937.078867
113374  gdb_113375                  CCC1(CO)CC1CO       2.34287    1.012520    0.816540   1.8719   82.69 -0.2582  0.0708  0.3290  1499.2695  0.203624 -425.398607 -425.387620 -425.386676 -425.435025  39.858 -2094.764977 -2108.311641 -2121.352533 -1941.364754
113375  gdb_113376                  CCC1(CO)CC1OC       1.77805    1.311840    0.991960   0.8222   82.48 -0.2301  0.0688  0.2990  1367.0444  0.203157 -425.396189 -425.385286 -425.384342 -425.432178  39.560 -2093.247660 -2106.847035 -2119.887927 -1939.578236
113376  gdb_113377                  CCC1(CO)NC1CO       2.59093    0.978630    0.816880   2.3019   78.75 -0.2459  0.0566  0.3025  1486.4851  0.193216 -441.449519 -441.438993 -441.438049 -441.485443  38.456 -1978.108543 -1991.055309 -2003.503205 -1830.775705
113377  gdb_113378                  CCC1(CO)OC1CO       2.67198    0.987250    0.832730   1.0100   74.99 -0.2605  0.0685  0.3290  1454.5087  0.180324 -461.335253 -461.324738 -461.323794 -461.371549  37.795 -1918.676538 -1930.741654 -1942.596554 -1778.314698
113378  gdb_113379                  CCC1CC1(CC)CC       2.46610    0.941810    0.787720   0.1621   96.97 -0.2535  0.0823  0.3359  1659.9647  0.250695 -353.558068 -353.546712 -353.545768 -353.594543  42.360 -2467.494655 -2484.365234 -2499.778110 -2287.900324
113379  gdb_113380                  CCC1CC1(CC)CO       1.93983    1.112720    0.810760   1.4481   90.17 -0.2470  0.0758  0.3228  1572.4296  0.226999 -389.482585 -389.471262 -389.470318 -389.519395  41.239 -2283.795160 -2298.908714 -2313.135598 -2117.525983
113380  gdb_113381                  CCC1CC1(CC)OC       2.39338    1.044530    0.835280   0.9790   89.97 -0.2426  0.0817  0.3243  1545.7076  0.226341 -389.478188 -389.466996 -389.466052 -389.514450  40.980 -2281.036003 -2296.231761 -2310.458645 -2114.422951
113381  gdb_113382                  CCC1CC1(CO)CO       2.87831    0.916960    0.793890   3.1262   83.09 -0.2449  0.0591  0.3040  1551.3611  0.204526 -425.408825 -425.398217 -425.397273 -425.444493  39.164 -2101.176863 -2114.961354 -2128.002246 -1947.306009
113382  gdb_113383                  CCC1CC1(CO)OC       2.72132    0.965410    0.817850   1.5122   83.64 -0.2395  0.0708  0.3103  1533.5555  0.202908 -425.397508 -425.386476 -425.385532 -425.433783  39.733 -2094.075344 -2107.593771 -2120.634663 -1940.585388
113383  gdb_113384                  CCC1NC1(CC)CO       2.57372    0.967560    0.803420   1.4620   86.44 -0.2403  0.0630  0.3033  1566.8409  0.216036 -405.528200 -405.517218 -405.516273 -405.564567  40.146 -2163.814812 -2178.253166 -2191.886427 -2003.645022
113384  gdb_113385                  CCC1NC1(CO)CO       2.90121    0.946380    0.818610   2.3203   79.02 -0.2512  0.0677  0.3190  1501.3419  0.193804 -441.457106 -441.446851 -441.445907 -441.492620  37.753 -1982.869454 -1995.986275 -2008.434171 -1835.279337
113385  gdb_113386                  CCC1OC1(CC)CC       2.48318    1.018050    0.843130   1.5967   89.47 -0.2529  0.0797  0.3325  1552.1964  0.226463 -389.491082 -389.479864 -389.478920 -389.527835  40.881 -2289.127104 -2304.306547 -2318.533431 -2122.822159
113386  gdb_113387                  CCC1OC1(CC)CO       2.62639    0.992180    0.834940   2.2240   82.52 -0.2529  0.0761  0.3289  1515.0874  0.203461 -425.415342 -425.404479 -425.403535 -425.451973  39.247 -2105.266340 -2118.890815 -2131.931707 -1951.999776
113387  gdb_113388                  CCC1OC1(CO)CO       2.99823    0.963740    0.815460   2.8254   75.13 -0.2586  0.0646  0.3232  1477.7807  0.180808 -461.338352 -461.328167 -461.327222 -461.373875  37.221 -1920.621189 -1932.893382 -1944.747655 -1779.774284
113388  gdb_113389                  CCN1CC1(CC)CO       2.67467    0.964740    0.813300   1.6889   86.88 -0.2262  0.0679  0.2941  1550.5324  0.215467 -405.519834 -405.508873 -405.507929 -405.556041  40.164 -2158.565072 -2173.016604 -2186.650492 -1998.294880
113389  gdb_113390                  CCN1CC1(CO)CO       2.92503    0.957670    0.825040   2.1874   79.92 -0.2268  0.0543  0.2810  1489.1609  0.192424 -441.443870 -441.433351 -441.432407 -441.479521  38.426 -1974.563745 -1987.514903 -1999.962799 -1827.059597
113390  gdb_113391                  COC1(CO)CC1CO       2.35452    1.144640    1.029850   1.7230   74.65 -0.2510  0.0620  0.3130  1295.8170  0.180558 -461.322597 -461.312188 -461.311244 -461.358199  37.682 -1910.734785 -1922.866416 -1934.721316 -1769.937453
113391  gdb_113392                  COC1CC1(CO)CO       2.58369    1.054840    0.924920   3.1425   75.76 -0.2417  0.0588  0.3006  1367.7323  0.180499 -461.322957 -461.312621 -461.311677 -461.358304  37.510 -1910.960688 -1923.138127 -1934.993027 -1770.003341
113392  gdb_113393                  COC1CC1(CO)OC       2.73979    1.041080    0.871090   2.6217   76.35 -0.2382  0.0700  0.3082  1419.7891  0.179086 -461.312747 -461.302085 -461.301141 -461.348438  38.069 -1904.553821 -1916.526693 -1928.381593 -1763.812337
113393  gdb_113394                  OCC1CC1(CO)CO       2.92555    0.915040    0.792160   2.8438   75.91 -0.2471  0.0564  0.3035  1487.6317  0.180981 -461.327900 -461.317478 -461.316534 -461.363463  37.934 -1914.062465 -1926.185939 -1938.040839 -1773.240660
113394  gdb_113395                  OCC1NC1(CO)CO       2.98521    0.948690    0.808110   3.2717   71.90 -0.2482  0.0483  0.2964  1440.4828  0.169876 -477.372590 -477.362361 -477.361416 -477.408239  37.042 -1793.501671 -1804.857074 -1816.118350 -1659.111206
113395  gdb_113396                  OCC1OC1(CO)CO       2.99397    0.954940    0.821300   1.7877   68.03 -0.2587  0.0549  0.3136  1417.4285  0.157581 -497.258397 -497.248481 -497.247537 -497.293776  35.813 -1734.115474 -1744.778734 -1755.447642 -1606.293146
113396  gdb_113397                CCC1CC11C2CC1C2       3.93063    1.010790    0.931180   0.0943   91.43 -0.2565  0.0941  0.3506  1391.0080  0.206310 -351.090636 -351.081980 -351.081036 -351.123963  34.274 -2174.862108 -2189.872751 -2202.913643 -2020.034302
113397  gdb_113398                CCC1CC11C2CC1O2       4.06385    0.995770    0.917180   2.0318   83.82 -0.2298  0.0848  0.3146  1365.2405  0.181656 -386.999712 -386.991138 -386.990194 -387.033079  33.271 -1981.473247 -1994.757612 -2006.612512 -1839.785479
113398  gdb_113399                CCC1NC11C2CC1O2       4.31742    0.988180    0.919900   2.6470   80.36 -0.2338  0.0771  0.3110  1349.4441  0.170340 -403.044551 -403.036134 -403.035190 -403.077845  32.447 -1861.005951 -1873.499656 -1884.761560 -1725.649750
113399  gdb_113400                CCC1OC11C2CC1C2       4.27215    1.013810    0.951740   1.6691   83.86 -0.2514  0.0974  0.3488  1345.8650  0.182490 -387.023446 -387.015049 -387.014105 -387.056636  32.695 -1996.366545 -2009.761980 -2021.616880 -1854.567709
113400  gdb_113401                CCC1OC11C2CC1O2       4.43844    0.998130    0.937100   3.2709   76.49 -0.2418  0.0758  0.3176  1321.8286  0.157687 -422.929218 -422.920908 -422.919964 -422.962421  31.693 -1800.904394 -1812.576689 -1823.245597 -1672.228654
113401  gdb_113402                CCN1CC11C2CC1O2       4.13918    1.061960    0.970880   1.6709   80.59 -0.2345  0.0816  0.3161  1289.3391  0.169871 -403.037213 -403.028827 -403.027883 -403.070344  32.360 -1856.401290 -1868.914447 -1880.176351 -1720.942805
113402  gdb_113403                COC1CC11C2CC1C2       3.98358    1.087590    0.995280   0.9104   85.09 -0.2406  0.0895  0.3301  1288.2971  0.182358 -387.002829 -386.994427 -386.993483 -387.035929  32.621 -1983.429192 -1996.821489 -2008.676389 -1841.573880
113403  gdb_113404                COC1CC11C2CC1O2       4.11128    1.073120    0.981310   2.3002   77.43 -0.2299  0.0790  0.3089  1260.9311  0.157657 -422.911403 -422.903073 -422.902129 -422.944571  31.636 -1789.725321 -1801.385066 -1812.053974 -1661.027618
113404  gdb_113405                COC1CC11C2CN1C2       4.14614    1.098250    1.007630   1.3561   81.41 -0.2316  0.0759  0.3075  1257.7256  0.170545 -403.028811 -403.020495 -403.019551 -403.061859  31.931 -1851.128960 -1863.686042 -1874.947946 -1715.618391
113405  gdb_113406                OCC1CC11C2CC1C2       2.96377    1.320060    1.074490   1.3137   84.12 -0.2551  0.0745  0.3295  1193.4529  0.183046 -387.011656 -387.003271 -387.002326 -387.044731  32.895 -1988.968214 -2002.371179 -2014.225451 -1847.097214
113406  gdb_113407                OCC1CC11C2CC1O2       3.00018    1.303830    1.059480   2.6210   76.26 -0.2306  0.0641  0.2948  1165.5808  0.158520 -422.921029 -422.912771 -422.911827 -422.954058  31.870 -1795.765723 -1807.470649 -1818.139557 -1666.980796
113407  gdb_113408                OCC1CC11C2CN1C2       3.05565    1.344570    1.096300   2.7143   80.43 -0.2270  0.0689  0.2959  1158.5033  0.171295 -403.038236 -403.029962 -403.029018 -403.071205  32.154 -1857.043232 -1869.626670 -1880.888574 -1721.483090
113408  gdb_113409                OCC1NC11C2CC1C2       4.22147    1.017390    0.950230   2.4059   80.07 -0.2425  0.0743  0.3169  1295.2642  0.172274 -403.059173 -403.051116 -403.050172 -403.092049  31.723 -1870.181388 -1882.900995 -1894.162899 -1734.562888
113409  gdb_113410                OCC1NC11C2CC1O2       4.40219    0.997150    0.931170   1.9595   72.76 -0.2406  0.0694  0.3100  1274.3924  0.147417 -438.966299 -438.958304 -438.957359 -438.999242  30.780 -1675.568884 -1686.549664 -1696.624949 -1553.107365
113410  gdb_113411                OCC1OC11C2CC1C2       4.36003    1.017410    0.956050   2.1390   76.27 -0.2583  0.0760  0.3343  1278.7701  0.159411 -422.944259 -422.936238 -422.935293 -422.977201  31.125 -1810.342757 -1822.196402 -1832.864683 -1681.503237
113411  gdb_113412                OCC1OC11C2CC1N2       4.46731    1.003650    0.943790   1.0840   72.75 -0.2430  0.0685  0.3115  1268.4686  0.147908 -438.976478 -438.968513 -438.967569 -439.009435  30.500 -1681.956298 -1692.955904 -1703.031816 -1559.503565
113412  gdb_113413                OCC1OC11C2CC1O2       4.53574    0.999230    0.938990   2.3232   69.01 -0.2484  0.0675  0.3159  1256.6025  0.134536 -458.849585 -458.841640 -458.840696 -458.882555  30.152 -1614.600737 -1624.724340 -1634.207256 -1498.893725
113413  gdb_113414               CCC1CC11CC(=N)O1       4.73632    0.838630    0.796290   2.8989   82.38 -0.2459  0.0294  0.2753  1509.7860  0.170017 -403.139491 -403.130477 -403.129533 -403.173543  33.971 -1920.581656 -1932.700737 -1943.962641 -1785.701106
113414  gdb_113415               CCC1CC11CC(=O)C1       4.34035    0.820560    0.769300   2.8928   84.33 -0.2404 -0.0194  0.2210  1550.2734  0.180436 -387.091348 -387.081962 -387.081018 -387.126363  35.202 -2038.975661 -2051.750490 -2063.605390 -1898.322029
113415  gdb_113416               CCC1CC11CC(=O)N1       4.66903    0.821000    0.776580   3.8758   81.55 -0.2361  0.0379  0.2740  1525.1033  0.169803 -403.160653 -403.151349 -403.150405 -403.195190  34.687 -1933.861001 -1945.798105 -1957.060009 -1799.284794
113416  gdb_113417               CCC1CC11CC(=O)O1       4.78495    0.835790    0.794480   4.2554   77.01 -0.2689  0.0117  0.2806  1486.2559  0.158021 -423.044093 -423.035258 -423.034314 -423.078006  32.940 -1872.989491 -1884.332343 -1895.001251 -1744.759282
113417  gdb_113418               CCC1NC11CC(=O)C1       4.58355    0.823450    0.773430   2.6727   80.84 -0.2406 -0.0244  0.2162  1525.8160  0.169100 -403.135514 -403.126287 -403.125343 -403.170265  34.422 -1918.086053 -1930.071474 -1941.333378 -1783.644132
113418  gdb_113419               CCC1OC11CC(=O)C1       4.85817    0.826450    0.776590   2.5245   77.11 -0.2453 -0.0286  0.2167  1503.9260  0.156194 -423.020332 -423.011184 -423.010240 -423.054962  33.799 -1858.079249 -1869.225692 -1879.894600 -1730.298964
113419  gdb_113420               CCN1CC12CC(=O)C2       4.59726    0.851620    0.802600   2.6873   81.34 -0.2348 -0.0237  0.2111  1482.0368  0.168554 -403.127621 -403.118462 -403.117518 -403.162080  34.342 -1913.133124 -1925.161216 -1936.423121 -1778.507971
113420  gdb_113421               COC1CC11CC(=N)O1       3.31138    1.062810    0.929270   2.1154   75.09 -0.2384  0.0258  0.2643  1297.5770  0.145921 -439.049780 -439.041005 -439.040061 -439.083624  32.392 -1727.953963 -1738.445286 -1748.521198 -1606.057830
113421  gdb_113422               COC1CC11CC(=O)C1       2.95535    1.079960    0.920140   2.3266   77.18 -0.2421 -0.0213  0.2208  1312.4560  0.156476 -423.003280 -422.994176 -422.993232 -423.037981  33.555 -1847.378966 -1858.553019 -1869.221927 -1719.643234
113422  gdb_113423               COC1CC11CC(=O)N1       3.27409    1.039830    0.907060   3.2656   74.32 -0.2298  0.0343  0.2640  1309.6726  0.145755 -439.071269 -439.062197 -439.061253 -439.105641  33.095 -1741.438504 -1751.743457 -1761.819369 -1619.873695
113423  gdb_113424               COC1CC11CC(=O)O1       3.34845    1.057490    0.926000   3.3273   69.88 -0.2516  0.0078  0.2594  1276.7858  0.133939 -458.954282 -458.945691 -458.944746 -458.987970  31.354 -1680.299047 -1690.017279 -1699.499567 -1565.042587
113424  gdb_113425               OCC1CC11CC(=N)O1       3.12411    1.046290    0.903870   2.0395   74.60 -0.2541  0.0205  0.2746  1315.5210  0.146616 -439.059657 -439.050921 -439.049977 -439.093488  32.675 -1734.151869 -1744.667665 -1754.743577 -1612.247579
113425  gdb_113426               OCC1CC11CC(=O)C1       2.88335    1.083310    0.910290   3.9500   76.89 -0.2376 -0.0161  0.2215  1313.3632  0.157216 -423.012327 -423.003283 -423.002339 -423.046805  33.786 -1853.056040 -1864.267743 -1874.936651 -1725.180373
113426  gdb_113427               OCC1CC11CC(=O)N1       2.97588    1.091540    0.913880   4.6309   73.86 -0.2382  0.0380  0.2762  1289.8760  0.146558 -439.081350 -439.072329 -439.071385 -439.115613  33.332 -1747.764422 -1758.101378 -1768.177290 -1626.131215
113427  gdb_113428               OCC1CC11CC(=O)O1       3.03345    1.120920    0.938240   4.1757   69.34 -0.2691  0.0117  0.2808  1250.3122  0.134787 -458.965066 -458.956548 -458.955603 -458.998651  31.550 -1687.066104 -1696.830144 -1706.312433 -1571.745010
113428  gdb_113429               OCC1NC11CC(=O)C1       4.84297    0.821400    0.772750   1.8017   73.20 -0.2473 -0.0308  0.2165  1456.1495  0.146167 -439.056690 -439.047871 -439.046926 -439.091128  32.781 -1732.290050 -1742.753763 -1752.829047 -1610.766657
113429  gdb_113430               OCC1OC11CC(=O)C1       5.04354    0.821810    0.773610   0.8602   69.58 -0.2516 -0.0347  0.2169  1440.7227  0.133036 -458.940191 -458.931399 -458.930454 -458.974567  32.295 -1671.456818 -1681.048920 -1690.531209 -1556.632083
113430  gdb_113431                CC1CC2(C1)NC2CO       3.44448    0.911300    0.830810   2.5191   82.78 -0.2411  0.0755  0.3166  1480.8594  0.194034 -404.311825 -404.302322 -404.301377 -404.346690  35.952 -2028.380172 -2041.969507 -2054.416775 -1880.638825
113431  gdb_113432                CC1CC2(C1)OC2CO       3.57341    0.906310    0.831560   2.3019   79.04 -0.2577  0.0655  0.3232  1467.1956  0.181047 -424.196423 -424.186959 -424.186014 -424.231255  35.408 -1968.235317 -1980.960572 -1992.814844 -1827.210827
113432  gdb_113433                CC1CC2(CC2CO)C1       2.68403    1.041840    0.870300   1.2115   87.14 -0.2498  0.0741  0.3239  1452.4579  0.204684 -388.265523 -388.255626 -388.254682 -388.300876  37.214 -2147.929422 -2162.160698 -2175.201590 -1994.116925
113433  gdb_113434                CC1CC2(CC2CO)O1       2.44665    1.237820    0.969540   0.3344   79.28 -0.2216  0.0667  0.2884  1304.9019  0.180996 -424.192900 -424.183345 -424.182401 -424.227893  35.631 -1966.024603 -1978.692754 -1990.547654 -1825.101141
113434  gdb_113435                CCC1CC11CC(C)C1       4.06891    0.790420    0.742560   0.1584   94.74 -0.2504  0.0900  0.3404  1700.9275  0.228185 -352.344752 -352.334661 -352.333717 -352.379948  38.477 -2333.979565 -2349.866838 -2364.093722 -2166.953612
113435  gdb_113436                CCC1CC11CC(C)O1       3.75572    0.860910    0.804010   1.5333   87.28 -0.2192  0.0877  0.3070  1576.4447  0.204010 -388.271660 -388.261762 -388.260818 -388.306896  37.093 -2151.780444 -2166.011093 -2179.051985 -1997.894530
113436  gdb_113437                CCC1CC11CC(O)C1       4.30324    0.777730    0.734180   1.4929   87.03 -0.2554  0.0786  0.3340  1648.1296  0.204764 -388.269489 -388.259720 -388.258775 -388.304309  37.237 -2150.418122 -2164.729720 -2177.769985 -1996.271164
113437  gdb_113438                CCC1NC11CC(O)C1       4.63588    0.775720    0.735870   2.0353   83.54 -0.2373  0.0738  0.3111  1627.3400  0.193336 -404.313953 -404.304294 -404.303350 -404.348790  36.496 -2029.715511 -2043.206955 -2055.654851 -1881.956594
113438  gdb_113439                CCC1NC11CN(C)C1       4.67473    0.802910    0.760310   1.0754   88.63 -0.2125  0.0760  0.2885  1631.5678  0.205163 -384.422505 -384.412698 -384.411754 -384.457365  36.600 -2085.561930 -2099.849054 -2112.889946 -1931.079881
113439  gdb_113440                CCC1OC11CC(C)C1       3.45042    0.911900    0.833030   1.7264   86.65 -0.2525  0.0767  0.3293  1530.3665  0.204057 -388.276040 -388.266181 -388.265237 -388.311227  36.974 -2154.528934 -2168.784056 -2181.824948 -2000.612271
113440  gdb_113441                CCC1OC11CC(O)C1       3.51260    0.921120    0.839750   1.6747   79.76 -0.2532  0.0672  0.3204  1470.5063  0.180418 -424.199316 -424.189723 -424.188779 -424.234350  35.772 -1970.050700 -1982.695007 -1994.549907 -1829.152967
113441  gdb_113442                CCC1OC11CN(C)C1       4.77547    0.809880    0.764980   2.3023   84.61 -0.2132  0.0838  0.2970  1606.2481  0.192288 -404.306624 -404.296866 -404.295922 -404.341536  35.964 -2025.116498 -2038.545818 -2050.993714 -1877.404644
113442  gdb_113443                CCN1CC11CC(O)C1       4.33014    0.819260    0.772400   1.2330   83.90 -0.2267  0.0753  0.3020  1567.6481  0.192908 -404.306912 -404.297339 -404.296395 -404.341452  36.366 -2025.297220 -2038.842629 -2051.290525 -1877.351933
113443  gdb_113444                CN1CC2(C1)NC2CO       4.85844    0.804080    0.762610   2.3648   80.90 -0.2184  0.0682  0.2865  1556.8816  0.182259 -420.344108 -420.334710 -420.333765 -420.378650  34.947 -1900.033874 -1912.799917 -1924.654189 -1758.467216
113444  gdb_113445                CN1CC2(C1)OC2CO       4.93530    0.807380    0.764040   2.1394   77.03 -0.2191  0.0702  0.2893  1538.8142  0.169213 -440.226983 -440.217610 -440.216666 -440.261576  34.411 -1838.807820 -1850.700999 -1861.962903 -1704.010730
113445  gdb_113446                COC1CC11CC(C)C1       2.41309    1.221900    0.961210   1.1315   86.92 -0.2308  0.0761  0.3069  1350.0685  0.204201 -388.256125 -388.246305 -388.245361 -388.291360  36.790 -2142.032092 -2156.311687 -2169.352579 -1988.145550
113446  gdb_113447                COC1CC11CC(C)O1       2.70486    1.145950    0.946060   1.4861   79.95 -0.2134  0.0722  0.2855  1340.4315  0.180165 -424.182281 -424.172698 -424.171754 -424.217061  35.412 -1959.361084 -1972.011666 -1983.866566 -1818.303964
113447  gdb_113448                COC1CC11CC(O)C1       3.08543    0.975400    0.853860   1.6674   79.74 -0.2345  0.0726  0.3071  1422.8302  0.180812 -424.180823 -424.171324 -424.170380 -424.215330  35.607 -1958.446176 -1971.149469 -1983.004369 -1817.217746
113448  gdb_113449                OCC1CC11CC(O)C1       2.13996    1.608390    1.109890   3.0440   79.33 -0.2376  0.0570  0.2945  1162.7860  0.182202 -424.192799 -424.183793 -424.182849 -424.226142  35.215 -1965.961224 -1978.973878 -1990.828778 -1824.002373
113449  gdb_113450                OCC1NC11CC(O)C1       4.80378    0.779080    0.740280   1.6947   75.89 -0.2444  0.0668  0.3112  1548.2927  0.170383 -440.235816 -440.226553 -440.225609 -440.270391  34.858 -1844.350607 -1856.312812 -1867.574716 -1709.542221
113450  gdb_113451                OCC1OC11CC(O)C1       4.90483    0.790020    0.748470   2.3760   72.56 -0.2583  0.0581  0.3164  1522.8916  0.157206 -460.119756 -460.110467 -460.109523 -460.154520  34.384 -1783.792851 -1794.850188 -1805.519096 -1655.840629
113451  gdb_113452                CCC1CC11CC2CC12       3.76425    0.953210    0.927920   0.1995   90.58 -0.2358  0.0968  0.3326  1424.1382  0.205735 -351.116422 -351.107417 -351.106473 -351.150232  35.213 -2191.043055 -2205.834697 -2218.875589 -2036.518336
113452  gdb_113453                CCC1CC11CC2NC12       3.81556    0.955950    0.929810   1.5038   87.35 -0.2214  0.0847  0.3061  1402.3257  0.194372 -367.153329 -367.144466 -367.143522 -367.187047  34.427 -2065.598358 -2079.589926 -2092.037822 -1917.393283
113453  gdb_113454                CCC1CC11CC2OC12       3.86658    0.955140    0.928790   1.7478   83.25 -0.2459  0.0916  0.3375  1382.7178  0.181588 -387.037332 -387.028560 -387.027616 -387.070986  33.702 -2005.080135 -2018.240254 -2030.095154 -1863.572463
113454  gdb_113455                CCC1CC11CN2CC12       3.92546    0.948400    0.917290   1.7264   86.75 -0.2226  0.0826  0.3052  1408.0227  0.194308 -367.153140 -367.144302 -367.143358 -367.186823  34.196 -2065.479759 -2079.487015 -2091.934911 -1917.252721
113455  gdb_113456                CCC1CC11OC2CC12       3.95769    0.998380    0.956750   1.4738   83.58 -0.2236  0.0807  0.3043  1354.5307  0.181520 -387.032609 -387.023885 -387.022941 -387.066104  33.817 -2002.116410 -2015.306649 -2027.161549 -1860.508964
113456  gdb_113457                CCC1NC11CC2NC12       4.13466    0.940460    0.926890   2.0007   83.92 -0.2272  0.0758  0.3030  1389.8986  0.183078 -383.197746 -383.189040 -383.188096 -383.231327  33.613 -1944.866254 -1958.067161 -1969.922061 -1802.952584
113457  gdb_113458                CCC1NC11CC2OC12       4.19128    0.939850    0.926000   1.0621   79.88 -0.2406  0.0751  0.3156  1369.9530  0.170283 -403.081200 -403.072589 -403.071645 -403.114748  32.869 -1884.003529 -1896.375496 -1907.637400 -1748.806715
113458  gdb_113459                CCC1NC11CN2CC12       4.26704    0.933310    0.914830   2.2376   83.45 -0.2213  0.0728  0.2941  1396.0092  0.182938 -383.197655 -383.188974 -383.188029 -383.231194  33.402 -1944.809151 -1958.025745 -1969.880018 -1802.869125
113459  gdb_113460                CCC1OC11CC2CC12       4.32904    0.937460    0.929200   1.5933   83.38 -0.2476  0.0863  0.3340  1392.7765  0.181802 -387.047230 -387.038496 -387.037552 -387.080810  33.639 -2011.291219 -2024.475183 -2036.330083 -1869.737112
113460  gdb_113461                CCC1OC11CC2NC12       4.37941    0.939950    0.931240   1.2359   79.98 -0.2329  0.0720  0.3048  1370.4117  0.170292 -403.083213 -403.074592 -403.073647 -403.116752  32.929 -1885.266704 -1897.632397 -1908.893673 -1750.064243
113461  gdb_113462                CCC1OC11CC2OC12       4.43949    0.940300    0.930330   0.6525   75.96 -0.2520  0.0750  0.3270  1349.8566  0.157467 -422.965935 -422.957399 -422.956455 -422.999465  32.193 -1823.944642 -1835.475120 -1846.144028 -1695.474097
113462  gdb_113463                CCC1OC11CN2CC12       4.51768    0.935220    0.921240   2.5334   79.68 -0.2342  0.0781  0.3124  1374.6041  0.170105 -403.082649 -403.074028 -403.073084 -403.116252  32.724 -1884.912789 -1897.278482 -1908.540386 -1749.750488
113463  gdb_113464                CCN1CC11CC2NC12       3.86316    1.014200    0.982610   2.0073   84.15 -0.2221  0.0795  0.3016  1330.0393  0.182712 -383.190054 -383.181455 -383.180511 -383.223330  33.428 -1940.039455 -1953.307505 -1965.162405 -1797.934394
113464  gdb_113465                CCN1CC11CC2OC12       3.91312    1.013720    0.982440   2.4542   80.06 -0.2279  0.0856  0.3136  1310.4229  0.169751 -403.073499 -403.064933 -403.063989 -403.106914  32.766 -1879.171082 -1891.571287 -1902.833191 -1743.890809
113465  gdb_113466                COC1CC11CC2CC12       3.83350    1.026310    0.992720   0.9913   84.14 -0.2342  0.0930  0.3272  1317.6354  0.181909 -387.028795 -387.020082 -387.019138 -387.062259  33.511 -1999.723091 -2012.920233 -2024.775133 -1858.096192
113466  gdb_113467                COC1CC11CC2CN12       3.86197    1.059360    1.030790   1.0606   80.32 -0.2308  0.0806  0.3115  1267.0828  0.170193 -403.068263 -403.059678 -403.058734 -403.101586  32.683 -1875.885445 -1888.273727 -1899.535631 -1740.547441
113467  gdb_113468                COC1CC11CC2NC12       2.83627    1.304820    1.119340   2.0118   80.03 -0.2203  0.0815  0.3017  1174.8012  0.170634 -403.065597 -403.057076 -403.056132 -403.098788  32.695 -1874.212506 -1886.640949 -1897.902853 -1738.791671
113468  gdb_113469                COC1CC11CC2OC12       2.85259    1.316030    1.126190   1.1251   75.90 -0.2353  0.0833  0.3186  1151.3554  0.157890 -422.949217 -422.940795 -422.939851 -422.982401  31.935 -1813.453947 -1825.055961 -1835.724869 -1684.766284
113469  gdb_113470                COC1CC11CN2CC12       3.98680    1.022890    0.981790   2.3802   80.30 -0.2233  0.0851  0.3084  1300.6301  0.170270 -403.065297 -403.056700 -403.055756 -403.098742  32.601 -1874.024253 -1886.405006 -1897.666910 -1738.762806
113470  gdb_113471                COC1CC11OC2CC12       4.07470    1.055860    1.011410   2.1372   77.30 -0.2250  0.0684  0.2934  1265.2269  0.157330 -422.940417 -422.931923 -422.930979 -422.973706  32.227 -1807.931868 -1819.488701 -1830.157609 -1679.310093
113471  gdb_113472                OCC1CC11CC2CC12       2.64756    1.334160    1.115510   1.2301   83.12 -0.2355  0.0738  0.3093  1189.3272  0.182672 -387.037530 -387.028871 -387.027927 -387.070897  33.728 -2005.204382 -2018.435409 -2030.290309 -1863.516615
113472  gdb_113473                OCC1CC11CC2CN12       2.68044    1.358650    1.145100   0.7542   79.00 -0.2289  0.0658  0.2947  1151.8635  0.171173 -403.078087 -403.069620 -403.068676 -403.111185  32.832 -1882.050093 -1894.512422 -1905.774326 -1746.570900
113473  gdb_113474                OCC1CC11CC2NC12       3.90530    0.957720    0.931690   1.4882   80.22 -0.2250  0.0775  0.3024  1336.8113  0.170931 -403.072960 -403.064315 -403.063371 -403.106490  33.152 -1878.832855 -1891.183487 -1902.445391 -1743.624745
113474  gdb_113475                OCC1CC11CC2OC12       3.97082    0.956230    0.930360   1.6545   76.13 -0.2500  0.0750  0.3250  1317.3089  0.158130 -422.956776 -422.948214 -422.947270 -422.990319  32.420 -1818.197287 -1829.711450 -1840.380358 -1689.734900
113475  gdb_113476                OCC1CC11CN2CC12       2.70573    1.322960    1.099300   2.6767   78.91 -0.2238  0.0660  0.2898  1175.3373  0.171192 -403.074561 -403.066034 -403.065090 -403.107903  32.791 -1879.837496 -1892.262175 -1903.524079 -1744.511416
113476  gdb_113477                OCC1CC11OC2CC12       2.71881    1.495570    1.200790   2.7255   75.33 -0.2358  0.0667  0.3024  1089.7598  0.159043 -422.956837 -422.948762 -422.947817 -422.989484  31.760 -1818.235565 -1830.055325 -1840.723605 -1689.210930
113477  gdb_113478                OCC1NC11CC2CC12       4.25816    0.940970    0.930050   2.6303   79.51 -0.2344  0.0769  0.3113  1340.3741  0.171714 -403.083650 -403.075254 -403.074309 -403.116945  32.651 -1885.540926 -1898.047808 -1909.309084 -1750.185352
113478  gdb_113479                OCC1NC11CC2NC12       4.31996    0.942450    0.930810   3.5345   76.24 -0.2337  0.0691  0.3029  1319.0854  0.160098 -419.119676 -419.111373 -419.110429 -419.152955  31.983 -1759.543394 -1771.219454 -1781.888362 -1630.555154
113479  gdb_113480                OCC1NC11CC2OC12       4.37679    0.941070    0.928670   2.4550   72.25 -0.2475  0.0668  0.3144  1300.2061  0.147299 -439.002763 -438.994550 -438.993606 -439.036014  31.244 -1698.450372 -1709.294355 -1719.370267 -1576.182126
113480  gdb_113481                OCC1NC11CN2CC12       4.44337    0.936600    0.919960   1.7291   75.83 -0.2289  0.0647  0.2936  1324.1547  0.160003 -419.119308 -419.111031 -419.110086 -419.152560  31.745 -1759.312470 -1771.004846 -1781.673126 -1630.307288
113481  gdb_113482                OCC1OC11CC2CC12       4.45479    0.938480    0.930630   2.3199   75.81 -0.2518  0.0763  0.3281  1326.5781  0.158720 -422.967899 -422.959535 -422.958591 -423.001224  32.083 -1825.177070 -1836.815479 -1847.484387 -1696.577886
113482  gdb_113483                OCC1OC11CC2NC12       4.50687    0.940250    0.932090   2.7993   72.42 -0.2393  0.0653  0.3045  1304.7898  0.147184 -439.003744 -438.995489 -438.994544 -439.037024  31.390 -1699.065959 -1709.883586 -1719.958871 -1576.815910
113483  gdb_113484                OCC1OC11CC2OC12       4.56636    0.939590    0.930150   1.7955   68.46 -0.2599  0.0662  0.3260  1285.4536  0.134346 -458.886118 -458.877950 -458.877006 -458.919364  30.658 -1637.525524 -1647.509192 -1656.992108 -1521.991704
113484  gdb_113485                OCC1OC11CN2CC12       4.65537    0.934810    0.921770   1.5768   72.18 -0.2405  0.0676  0.3081  1309.4608  0.147008 -439.002872 -438.994631 -438.993687 -439.036170  31.171 -1698.518771 -1709.345184 -1719.421096 -1576.280018
113485  gdb_113486                 CCC1CC11CC=CC1       3.95656    0.935460    0.861400   0.1415   91.30 -0.2311  0.0327  0.2638  1466.0365  0.206191 -351.161941 -351.152785 -351.151841 -351.196336  35.201 -2219.606637 -2234.303525 -2247.344417 -2065.449011
113486  gdb_113487                 CCC1CC11CN=CO1       4.10435    0.969810    0.898320   1.9200   79.88 -0.2327  0.0254  0.2580  1371.5208  0.171219 -403.153400 -403.144665 -403.143721 -403.187386  32.555 -1929.309678 -1941.603835 -1952.865739 -1794.387713
113487  gdb_113488                 CCC1OC11CC=CC1       4.39040    0.952860    0.869430   1.6781   84.15 -0.2422  0.0256  0.2678  1416.3941  0.181955 -387.093809 -387.084855 -387.083911 -387.128084  33.805 -2040.519961 -2053.565873 -2065.420773 -1899.401972
113488  gdb_113489                 COC1CC11CC=CC1       2.67732    1.282200    1.099890   1.0194   83.92 -0.2296  0.0288  0.2584  1214.3328  0.182482 -387.075542 -387.066796 -387.065852 -387.109137  33.460 -2029.057254 -2042.233688 -2054.088588 -1887.512559
113489  gdb_113490                 COC1CC11CN=CO1       2.99161    1.255600    1.096330   1.5222   72.68 -0.2285  0.0212  0.2497  1160.8583  0.147341 -439.064943 -439.056539 -439.055595 -439.098457  30.871 -1737.468882 -1748.193011 -1758.268923 -1615.365671
113490  gdb_113491                 OCC1CC11CC=CC1       4.08752    0.934480    0.859640   1.3728   84.14 -0.2341  0.0301  0.2642  1402.1659  0.182772 -387.081171 -387.072250 -387.071306 -387.115260  33.921 -2032.589502 -2045.656122 -2057.511022 -1891.354797
113491  gdb_113492                 OCC1CC11CN=CO1       2.88626    1.217610    1.056620   1.5761   72.10 -0.2416  0.0155  0.2571  1182.8032  0.147978 -439.073937 -439.065533 -439.064589 -439.107603  31.168 -1743.112698 -1753.836827 -1763.912739 -1621.104868
113492  gdb_113493                 OCC1NC11CC=CC1       4.34779    0.949560    0.869950   2.3369   80.16 -0.2394  0.0224  0.2618  1366.7200  0.172009 -403.129361 -403.120779 -403.119834 -403.163226  32.736 -1914.224990 -1926.615155 -1937.876431 -1779.227096
113493  gdb_113494                 OCC1OC11CC=CC1       4.50498    0.954800    0.872120   2.0925   76.57 -0.2482  0.0199  0.2682  1349.0048  0.158906 -423.014243 -423.005676 -423.004732 -423.048119  32.262 -1854.258347 -1865.769372 -1876.438280 -1726.004920
113494  gdb_113495                 CCC1CC11CCC1=O       3.22269    0.985890    0.875800   2.9711   85.64 -0.2334 -0.0151  0.2182  1427.4355  0.181242 -387.097821 -387.088395 -387.087451 -387.132581  34.895 -2043.037527 -2055.787255 -2067.642155 -1902.223880
113495  gdb_113496                 CCC1CC11CNC1=O       3.39480    0.975330    0.875730   3.6504   81.49 -0.2440  0.0357  0.2797  1404.9062  0.170435 -403.163338 -403.153875 -403.152931 -403.198303  34.262 -1935.545863 -1947.383193 -1958.645097 -1801.238229
113496  gdb_113497                 CCC1CC11COC1=N       3.46274    0.970880    0.875580   2.7784   82.01 -0.2533  0.0274  0.2807  1408.0215  0.170679 -403.139886 -403.130838 -403.129894 -403.174021  33.619 -1920.829522 -1932.927268 -1944.189172 -1786.001056
113497  gdb_113498                 CCC1CC11COC1=O       3.49829    0.966490    0.874550   4.4790   76.89 -0.2680  0.0103  0.2783  1389.4855  0.158779 -423.044950 -423.036066 -423.035121 -423.079030  32.516 -1873.527266 -1884.839371 -1895.507651 -1745.401851
113498  gdb_113499                 CCC1CC11NCC1=O       3.31430    0.994430    0.889870   2.4720   82.23 -0.2307 -0.0214  0.2093  1395.2210  0.169876 -403.133338 -403.124057 -403.123112 -403.168002  34.181 -1916.720593 -1928.672129 -1939.933406 -1782.224079
113499  gdb_113500                 CCC1CC11OCC1=O       3.40966    0.999030    0.896310   1.5274   78.84 -0.2453 -0.0286  0.2167  1371.8992  0.157075 -423.012651 -423.003525 -423.002581 -423.047103  33.340 -1853.259353 -1864.419600 -1875.088508 -1725.367371
113500  gdb_113501                 CCC1NC11CCC1=O       3.35655    0.997490    0.876420   2.1067   82.55 -0.2423 -0.0278  0.2145  1402.8961  0.170040 -403.141380 -403.132148 -403.131204 -403.175900  33.984 -1921.767020 -1933.749305 -1945.011209 -1787.180145
113501  gdb_113502                 CCC1NC11CNC1=O       3.56773    0.982250    0.871290   2.7485   78.15 -0.2481  0.0226  0.2707  1385.4536  0.159226 -419.207411 -419.198149 -419.197205 -419.242098  33.376 -1814.597896 -1825.672175 -1836.341083 -1686.493188
113502  gdb_113503                 CCC1NC11COC1=N       3.63661    0.978660    0.872240   1.6956   78.75 -0.2543  0.0137  0.2680  1387.4608  0.159360 -419.184087 -419.175171 -419.174227 -419.218227  32.781 -1799.961876 -1811.253273 -1821.922181 -1671.513921
113503  gdb_113504                 CCC1NC11COC1=O       3.66701    0.973350    0.871860   3.3824   73.75 -0.2699 -0.0040  0.2659  1369.3927  0.147421 -439.087814 -439.079067 -439.078123 -439.121879  31.682 -1751.820640 -1762.329534 -1772.405446 -1630.063187
113504  gdb_113505                 CCC1OC11CCC1=O       3.49023    0.995040    0.874760   3.4843   78.35 -0.2409 -0.0366  0.2042  1388.9181  0.156936 -423.020078 -423.010882 -423.009938 -423.054719  33.431 -1857.919862 -1869.036184 -1879.705092 -1730.146479
113505  gdb_113506                 CCC1OC11CNC1=N       3.65464    0.992530    0.877890   3.8719   79.37 -0.2360  0.0156  0.2515  1383.3046  0.158515 -419.180339 -419.171232 -419.170288 -419.214449  33.618 -1797.609972 -1808.781515 -1819.450423 -1669.143192
113506  gdb_113507                 CCC1OC11CNC1=O       3.72271    0.980910    0.870250   4.2320   74.29 -0.2468  0.0128  0.2596  1370.8014  0.146398 -439.086453 -439.077353 -439.076409 -439.120809  32.693 -1750.966601 -1761.253983 -1771.329895 -1629.391752
113507  gdb_113508                 CCC1OC11COC1=N       3.79700    0.979280    0.872130   3.0570   75.05 -0.2685  0.0033  0.2719  1371.7430  0.146410 -439.062861 -439.054047 -439.053103 -439.096860  32.124 -1736.162408 -1746.629258 -1756.705170 -1614.363539
113508  gdb_113509                 CCC1OC11COC1=O       3.83624    0.973160    0.870150   4.4301   69.92 -0.2727 -0.0147  0.2581  1354.5380  0.134488 -458.966256 -458.957604 -458.956660 -459.000192  31.047 -1687.812840 -1697.492794 -1706.975710 -1572.712002
113509  gdb_113510                 CCN1CC11CCC1=O       3.33460    1.024230    0.907020   3.7448   82.58 -0.2281 -0.0257  0.2023  1372.4502  0.169240 -403.128531 -403.119308 -403.118364 -403.162985  34.044 -1913.704157 -1925.692089 -1936.953993 -1779.075866
113510  gdb_113511                 CCN1CC11CNC1=O       3.47024    1.020400    0.913550   4.5372   78.50 -0.2322  0.0238  0.2561  1344.6671  0.158559 -419.194614 -419.185460 -419.184516 -419.228867  33.348 -1806.567663 -1817.709713 -1828.378621 -1678.190617
113511  gdb_113512                 CCN1CC11COC1=N       3.53005    1.018900    0.917480   3.4300   79.18 -0.2445  0.0155  0.2600  1344.2358  0.158664 -419.171021 -419.162185 -419.161241 -419.204829  32.737 -1791.762843 -1803.104441 -1813.773349 -1663.106555
113512  gdb_113513                 CCN1CC11COC1=O       3.56743    1.012460    0.915350   4.9477   73.96 -0.2512 -0.0022  0.2490  1327.2119  0.146756 -439.075578 -439.066902 -439.065958 -439.109323  31.665 -1744.142440 -1754.695887 -1764.771799 -1622.184184
113513  gdb_113514                 COC1CC11CCC1=O       2.64358    1.176010    1.079810   2.4757   78.63 -0.2312 -0.0166  0.2145  1229.4393  0.157267 -423.009592 -423.000438 -422.999494 -423.044037  33.272 -1851.339803 -1862.482480 -1873.151388 -1723.443428
113514  gdb_113515                 COC1CC11CNC1=O       3.50412    1.037820    0.928920   3.2295   74.95 -0.2444  0.0321  0.2765  1304.2857  0.146524 -439.074897 -439.065760 -439.064816 -439.109338  32.596 -1743.715107 -1753.979271 -1764.055183 -1622.193596
113515  gdb_113516                 COC1CC11COC1=N       2.82585    1.153380    1.071460   2.1091   75.00 -0.2464  0.0244  0.2708  1215.7260  0.146708 -439.051057 -439.042277 -439.041333 -439.084896  31.993 -1728.755292 -1739.243477 -1749.319389 -1606.856021
113516  gdb_113517                 COC1CC11COC1=O       2.84511    1.150180    1.071160   3.6528   69.98 -0.2583  0.0071  0.2655  1196.7488  0.134830 -458.955804 -458.947196 -458.946252 -458.989557  30.887 -1681.254116 -1690.961680 -1700.444596 -1566.038443
113517  gdb_113518                 COC1CC11NCC1=O       2.72284    1.209510    1.100430   1.8532   75.17 -0.2238 -0.0239  0.1999  1189.8222  0.145956 -439.044214 -439.035263 -439.034319 -439.078277  32.542 -1724.461248 -1734.842129 -1744.918041 -1602.702539
113518  gdb_113519                 COC1CC11OCC1=O       2.77052    1.226940    1.113300   1.0637   71.72 -0.2353 -0.0318  0.2035  1163.8268  0.133106 -458.921734 -458.912920 -458.911976 -458.955680  31.707 -1659.874884 -1669.453182 -1678.936098 -1544.780321
113519  gdb_113520                 OCC1CC11CCC1=O       2.57690    1.193790    1.066400   4.0200   77.93 -0.2328 -0.0142  0.2186  1225.5932  0.157968 -423.018109 -423.009008 -423.008063 -423.052442  33.497 -1856.684297 -1867.860232 -1878.528513 -1728.717642
113520  gdb_113521                 OCC1CC11CNC1=O       3.49099    0.975870    0.873610   4.6233   74.33 -0.2472  0.0322  0.2794  1341.5537  0.146945 -439.082010 -439.072759 -439.071815 -439.116843  32.982 -1748.178578 -1758.371207 -1768.447119 -1626.903051
113521  gdb_113522                 OCC1CC11COC1=N       2.72148    1.189980    1.068550   3.9509   74.57 -0.2510  0.0279  0.2788  1202.9960  0.147432 -439.059974 -439.051258 -439.050314 -439.093684  32.200 -1734.350790 -1744.879136 -1754.955048 -1612.370570
113522  gdb_113523                 OCC1CC11COC1=O       2.74153    1.190290    1.068990   5.6947   69.48 -0.2674  0.0112  0.2787  1182.4852  0.135556 -458.964961 -458.956418 -458.955474 -458.998581  31.085 -1687.000216 -1696.748568 -1706.231484 -1571.701085
113523  gdb_113524                 OCC1CC11NCC1=O       2.63507    1.276780    1.103770   3.3059   73.97 -0.2466 -0.0306  0.2159  1163.2628  0.147490 -439.057291 -439.048771 -439.047827 -439.090757  31.967 -1732.667183 -1743.318521 -1753.394433 -1610.533851
113524  gdb_113525                 OCC1CC11OCC1=O       2.70454    1.273180    1.105270   1.7719   70.46 -0.2584 -0.0374  0.2210  1147.7017  0.134417 -458.934776 -458.926247 -458.925303 -458.968398  31.468 -1668.058857 -1677.815994 -1687.298910 -1552.760980
113525  gdb_113526                 OCC1NC11CCC1=O       3.47295    0.997380    0.874170   1.9753   74.78 -0.2499 -0.0356  0.2143  1337.8808  0.146951 -439.062050 -439.053172 -439.052228 -439.096353  32.436 -1735.653498 -1746.080188 -1756.156100 -1614.045392
113526  gdb_113527                 OCC1NC11CNC1=O       3.69201    0.984130    0.871450   2.9334   70.55 -0.2560  0.0152  0.2712  1317.4541  0.136298 -455.128230 -455.119410 -455.118466 -455.162417  31.740 -1628.577873 -1638.151778 -1647.634694 -1513.274349
113527  gdb_113528                 OCC1NC11COC1=N       3.76333    0.981040    0.872600   1.3075   71.13 -0.2591  0.0061  0.2651  1319.1426  0.136377 -455.104645 -455.096143 -455.095199 -455.138372  31.165 -1613.778073 -1623.551526 -1633.034442 -1498.185895
113528  gdb_113529                 OCC1NC11COC1=O       3.79547    0.973390    0.870390   2.3975   66.23 -0.2730 -0.0116  0.2614  1303.2887  0.124412 -475.007961 -474.999619 -474.998674 -475.041622  30.088 -1565.378931 -1574.364233 -1583.253525 -1456.482902
113529  gdb_113530                 OCC1OC11CCC1=O       3.56248    0.991140    0.871520   3.1303   70.76 -0.2484 -0.0440  0.2045  1329.0707  0.133753 -458.939488 -458.930642 -458.929697 -458.973846  31.949 -1671.015679 -1680.573896 -1690.056185 -1556.179649
113530  gdb_113531                 OCC1OC11CNC1=N       3.73332    0.991390    0.876860   4.0204   71.82 -0.2416  0.0092  0.2508  1320.4142  0.135292 -455.100163 -455.091390 -455.090446 -455.134064  32.145 -1610.965578 -1620.568975 -1630.051891 -1495.482586
113531  gdb_113532                 OCC1OC11CNC1=O       3.80177    0.978370    0.868260   4.0405   66.85 -0.2545  0.0058  0.2603  1308.9539  0.123207 -475.006034 -474.997297 -474.996352 -475.040116  31.187 -1564.169721 -1572.907157 -1581.796449 -1455.537873
113532  gdb_113533                 OCC1OC11COC1=N       3.87539    0.977040    0.870350   2.4430   67.58 -0.2729 -0.0040  0.2689  1309.6490  0.123194 -474.982147 -474.973687 -474.972743 -475.015883  30.630 -1549.180414 -1558.091669 -1566.981589 -1440.331448
113533  gdb_113534                 OCC1OC11COC1=O       3.91436    0.969170    0.867070   3.4460   62.56 -0.2808 -0.0220  0.2588  1294.1630  0.111257 -494.885172 -494.876873 -494.875929 -494.918835  29.561 -1500.598667 -1508.722399 -1517.019323 -1398.441457
113534  gdb_113535                  CC1CCC11CC1CO       2.83185    1.030230    0.891700   1.4580   86.74 -0.2545  0.0765  0.3310  1421.3205  0.204657 -388.263667 -388.253699 -388.252754 -388.298846  37.290 -2146.764765 -2160.951488 -2173.991753 -1992.843082
113535  gdb_113536                  CC1CCC11NC1CO       2.97196    1.019800    0.925700   2.3480   82.51 -0.2416  0.0744  0.3160  1385.3590  0.194027 -404.312032 -404.302408 -404.301464 -404.347142  36.009 -2028.510066 -2042.023473 -2054.471369 -1880.922459
113536  gdb_113537                  CC1CCC11OC1CO       3.05183    1.031770    0.930460   2.1389   78.83 -0.2578  0.0648  0.3226  1362.3372  0.181080 -424.196541 -424.186968 -424.186024 -424.231508  35.445 -1968.309363 -1980.966219 -1992.821119 -1827.369586
113537  gdb_113538                  CC1COC11CC1CO       2.26837    1.213220    1.142600   0.5347   78.77 -0.2228  0.0662  0.2890  1246.9807  0.181026 -424.187678 -424.178020 -424.177076 -424.222537  35.609 -1962.747751 -1975.351269 -1987.206169 -1821.740203
113538  gdb_113539                  CC1OCC11CC1CO       2.32288    1.180100    1.126830   2.9210   79.07 -0.2351  0.0666  0.3017  1255.2540  0.181042 -424.187147 -424.177540 -424.176596 -424.221830  35.463 -1962.414543 -1975.050065 -1986.904965 -1821.296554
113539  gdb_113540                  CC1OCC11NC1CO       3.11387    1.022540    0.909550   1.2867   75.41 -0.2460  0.0591  0.3051  1347.2073  0.170061 -440.233420 -440.224046 -440.223102 -440.268133  34.367 -1842.847096 -1854.739646 -1866.001550 -1708.125306
113540  gdb_113541                  CC1OCC11OC1CO       3.19614    1.033700    0.915450   0.3723   71.79 -0.2555  0.0645  0.3200  1324.2528  0.157080 -460.116993 -460.107646 -460.106702 -460.151750  33.810 -1782.059044 -1793.079985 -1803.748893 -1654.102429
113541  gdb_113542                  CCC1CC11CCC1C       2.75437    0.998210    0.908830   0.1267   93.80 -0.2558  0.0888  0.3445  1491.3634  0.228216 -352.344310 -352.334180 -352.333236 -352.379438  38.523 -2333.702206 -2349.565006 -2363.791890 -2166.633582
113542  gdb_113543                  CCC1CC11CCC1O       2.79684    1.007760    0.921130   1.5106   86.61 -0.2495  0.0762  0.3258  1434.3611  0.204960 -388.271368 -388.261580 -388.260636 -388.306138  37.164 -2151.597212 -2165.896887 -2178.937779 -1997.418878
113543  gdb_113544                  CCC1CC11COC1C       3.00384    0.967350    0.902390   1.8109   86.37 -0.2377  0.0797  0.3173  1459.7085  0.204383 -388.266946 -388.257047 -388.256103 -388.302011  36.799 -2148.822367 -2163.052388 -2176.093280 -1994.829148
113544  gdb_113545                  CCC1CC11OCC1C       2.95123    1.006790    0.932340   1.6603   86.63 -0.2212  0.0823  0.3036  1436.4479  0.204285 -388.266622 -388.256681 -388.255737 -388.301834  36.916 -2148.619054 -2162.822720 -2175.863612 -1994.718079
113545  gdb_113546                  CCC1CC11OCC1O       2.95876    1.028240    0.950390   2.2873   80.06 -0.2245  0.0626  0.2872  1375.6273  0.180658 -424.189450 -424.179740 -424.178796 -424.224442  35.753 -1963.859697 -1976.430584 -1988.285484 -1822.935608
113546  gdb_113547                  CCC1NC11CCC1O       2.93322    1.009950    0.909810   1.3887   83.20 -0.2378  0.0706  0.3084  1419.1354  0.193763 -404.317222 -404.307619 -404.306675 -404.351830  36.287 -2031.766838 -2045.293422 -2057.741318 -1883.864222
113547  gdb_113548                  CCC1NC11COC1C       3.16182    0.966570    0.890530   1.9874   83.01 -0.2406  0.0685  0.3091  1447.1451  0.193048 -404.311900 -404.302143 -404.301199 -404.346846  36.005 -2028.427235 -2041.857183 -2054.305079 -1880.736717
113548  gdb_113549                  CCC1OC11CCC1C       3.01609    1.002640    0.892430   1.6656   86.64 -0.2506  0.0779  0.3285  1462.0701  0.204245 -388.276892 -388.267012 -388.266067 -388.311794  36.992 -2155.063571 -2169.305516 -2182.345780 -2000.968069
113549  gdb_113550                  CCC1OC11CCC1O       3.06491    1.019090    0.909250   1.9152   79.88 -0.2500  0.0603  0.3103  1400.9126  0.180679 -424.200981 -424.191308 -424.190364 -424.235695  35.845 -1971.095503 -1983.689608 -1995.544508 -1829.996967
113550  gdb_113551                  CCC1OC11COC1C       3.30185    0.968820    0.885900   1.9289   79.33 -0.2495  0.0789  0.3284  1433.0541  0.180133 -424.196956 -424.187229 -424.186285 -424.232025  35.378 -1968.569779 -1981.129999 -1992.984899 -1827.694009
113551  gdb_113552                  CCN1CC11CCC1O       2.76181    1.119660    1.017200   2.7248   83.47 -0.2379  0.0815  0.3195  1323.7779  0.193565 -404.310467 -404.301124 -404.300180 -404.344615  35.780 -2027.528015 -2041.217751 -2053.665647 -1879.336744
113552  gdb_113553                  CCN1CC11COC1C       3.01880    1.036010    0.959660   1.7605   83.31 -0.2330  0.0756  0.3086  1378.9699  0.192519 -404.304159 -404.294432 -404.293488 -404.338992  35.910 -2023.569688 -2037.018461 -2049.466357 -1875.808261
113553  gdb_113554                  COC1CC11CCC1C       2.29622    1.177550    1.165970   1.1579   86.48 -0.2325  0.0781  0.3106  1284.5545  0.204257 -388.256670 -388.246828 -388.245884 -388.291427  36.876 -2142.374084 -2156.639874 -2169.680766 -1988.187593
113554  gdb_113555                  COC1CC11CCC1O       2.32859    1.194340    1.177430   1.3998   79.38 -0.2391  0.0626  0.3017  1231.5865  0.180947 -424.183121 -424.173618 -424.172674 -424.217519  35.534 -1959.888192 -1972.588974 -1984.443874 -1818.591363
113555  gdb_113556                  COC1CC11COC1C       2.42984    1.176190    1.135410   1.5190   79.32 -0.2344  0.0760  0.3104  1251.5157  0.180411 -424.178445 -424.168835 -424.167891 -424.213096  35.170 -1956.953960 -1969.587599 -1981.442499 -1815.815891
113556  gdb_113557                  COC1CC11OCC1C       2.40225    1.229980    1.204780   2.5616   79.16 -0.2149  0.0667  0.2816  1218.5591  0.180197 -424.175828 -424.166144 -424.165200 -424.210684  35.316 -1955.311769 -1967.898972 -1979.753872 -1814.302339
113557  gdb_113558                  COC1CC11OCC1O       2.42093    1.256910    1.235630   3.2193   72.60 -0.2167  0.0563  0.2730  1161.6133  0.156622 -460.098556 -460.089084 -460.088140 -460.133260  34.137 -1770.489661 -1781.432163 -1792.101071 -1642.499787
113558  gdb_113559                  OCC1CC11CCC1O       2.84945    1.020440    0.929580   1.9964   79.96 -0.2492  0.0673  0.3164  1364.9401  0.181246 -424.188883 -424.179177 -424.178233 -424.223683  36.074 -1963.503899 -1976.077297 -1987.932197 -1822.459328
113559  gdb_113560                  OCC1CC11OCC1O       3.03853    1.029800    0.950690   2.2579   72.86 -0.2293  0.0597  0.2890  1312.1071  0.157199 -460.108818 -460.099293 -460.098349 -460.143795  34.486 -1776.929158 -1787.838402 -1798.507310 -1649.110595
113560  gdb_113561                  OCC1NC11CCC1O       3.04347    1.009540    0.906940   1.7329   75.59 -0.2454  0.0652  0.3106  1354.4265  0.170889 -440.238752 -440.229573 -440.228628 -440.272999  34.624 -1846.192974 -1858.207889 -1869.469165 -1711.178765
113561  gdb_113562                  OCC1OC11CCC1O       3.13796    1.018770    0.908240   3.1461   72.30 -0.2563  0.0525  0.3088  1337.7935  0.157561 -460.121254 -460.111937 -460.110993 -460.155744  34.323 -1784.732860 -1795.772626 -1806.441534 -1656.608700
113562  gdb_113563                 CCC1CC11CCC=C1       3.93829    0.929550    0.857340   0.2053   93.52 -0.2148  0.0309  0.2457  1478.6728  0.206370 -351.163882 -351.154663 -351.153719 -351.198216  35.341 -2220.824632 -2235.481987 -2248.522879 -2066.628728
113563  gdb_113564                 CCC1CC11COC=N1       4.05643    0.967720    0.894150   1.5090   81.02 -0.2265  0.0233  0.2498  1374.2852  0.171446 -403.154878 -403.146149 -403.145204 -403.188836  32.494 -1930.237137 -1942.535058 -1953.796335 -1795.297601
113564  gdb_113565                 CCC1CC11OCC=C1       3.91268    0.999310    0.914310   1.2922   87.26 -0.2070  0.0176  0.2246  1381.5323  0.181928 -387.083871 -387.074888 -387.073944 -387.117961  33.946 -2034.283777 -2047.311491 -2059.166391 -1893.049698
113565  gdb_113566                 CCC1NC11CCC=C1       4.19760    0.934490    0.857260   1.2529   90.54 -0.2181  0.0187  0.2368  1456.0307  0.195133 -367.210499 -367.201430 -367.200486 -367.244742  34.485 -2101.473048 -2115.335349 -2127.783245 -1953.597414
113566  gdb_113567                 CCC1OC11CCC=C1       4.30028    0.947980    0.864710   1.8288   86.16 -0.2368  0.0139  0.2507  1429.8309  0.182268 -387.095580 -387.086513 -387.085569 -387.130402  33.814 -2041.631279 -2054.606283 -2066.461183 -1900.856538
113567  gdb_113568                 COC1CC11CCC=C1       3.73253    1.031000    0.935880   0.9194   86.83 -0.2185  0.0284  0.2470  1350.9279  0.182404 -387.077197 -387.068219 -387.067274 -387.111456  33.698 -2030.095781 -2043.126633 -2054.980906 -1888.967752
113568  gdb_113569                 COC1CC11COC=N1       4.09160    1.055800    0.959340   1.6460   74.33 -0.2303  0.0210  0.2512  1261.4330  0.147531 -439.068149 -439.059703 -439.058759 -439.101733  30.852 -1739.480676 -1750.178449 -1760.254361 -1617.421390
113569  gdb_113570                 COC1CC11OCC=C1       4.01879    1.059660    0.966160   1.7107   80.75 -0.2102  0.0149  0.2251  1289.7983  0.157819 -422.991541 -422.982824 -422.981880 -423.025342  32.313 -1840.012638 -1851.429536 -1862.098445 -1711.712148
113570  gdb_113571                 OCC1CC11CCC=C1       4.04583    0.929700    0.856460   1.4391   86.13 -0.2188  0.0280  0.2469  1413.9893  0.182955 -387.083023 -387.074036 -387.073092 -387.117127  34.054 -2033.751649 -2046.776853 -2058.631753 -1892.526356
113571  gdb_113572                 OCC1CC11COC=N1       4.18830    0.967470    0.892170   2.4240   73.81 -0.2308  0.0200  0.2508  1311.0653  0.147963 -439.073399 -439.064879 -439.063935 -439.107217  31.224 -1742.775098 -1753.426436 -1763.502348 -1620.862650
113572  gdb_113573                 OCC1CC11OCC=C1       3.99402    0.994670    0.911090   2.4757   79.51 -0.2140  0.0116  0.2256  1321.3741  0.158764 -423.004886 -422.996211 -422.995267 -423.038677  32.561 -1848.386745 -1859.829999 -1870.498907 -1720.079980
113573  gdb_113574                 OCC1NC11CCC=C1       4.32467    0.942420    0.863390   2.3818   82.60 -0.2266  0.0112  0.2378  1380.9432  0.172222 -403.132192 -403.123535 -403.122591 -403.166129  32.837 -1916.001468 -1928.344570 -1939.606474 -1781.048755
113574  gdb_113575                 OCC1OC11CCC=C1       4.43373    0.949160    0.865950   2.4349   78.38 -0.2430  0.0068  0.2498  1362.8811  0.159178 -423.016028 -423.007346 -423.006402 -423.050335  32.291 -1855.378451 -1866.817312 -1877.486220 -1727.395480
113575  gdb_113576                  CCC1CC11CCCC1       3.75089    0.901330    0.826590   0.1687   93.37 -0.2527  0.0900  0.3427  1551.5626  0.230343 -352.368864 -352.359360 -352.358416 -352.403714  36.694 -2349.110062 -2365.365683 -2379.592567 -2181.866991
113576  gdb_113577                  CCC1CC11CCCO1       3.65591    0.939350    0.883630   1.4167   86.58 -0.2208  0.0882  0.3090  1464.4260  0.206035 -388.290843 -388.281454 -388.280509 -388.326281  35.345 -2163.817949 -2178.368001 -2191.408265 -2010.058792
113577  gdb_113578                  CCC1CC11CCOC1       3.86153    0.904540    0.835460   1.5629   85.99 -0.2464  0.0898  0.3362  1495.8050  0.206452 -388.286791 -388.277479 -388.276535 -388.321664  35.036 -2161.275283 -2175.873652 -2188.914544 -2007.161583
113578  gdb_113579                  CCC1CC11COCO1       3.62460    0.967970    0.908590   1.5168   79.07 -0.2407  0.0870  0.3277  1393.7785  0.182275 -424.211849 -424.202706 -424.201762 -424.246675  33.602 -1977.915271 -1990.841956 -2002.696856 -1836.887015
113579  gdb_113580                  CCC1NC11CCOC1       4.17931    0.902720    0.832070   1.5448   82.55 -0.2373  0.0747  0.3120  1478.1967  0.195140 -404.331689 -404.322526 -404.321582 -404.366357  34.230 -2040.845011 -2054.647699 -2067.095595 -1892.980045
113580  gdb_113581                  CCC1OC11CCCC1       4.13247    0.915920    0.835960   1.6977   86.19 -0.2498  0.0812  0.3309  1501.3771  0.206101 -388.301372 -388.292049 -388.291105 -388.336073  35.324 -2170.424992 -2185.016458 -2198.057350 -2016.203360
113581  gdb_113582                  CCC1OC11CCOC1       4.33549    0.913380    0.838730   2.4760   78.85 -0.2451  0.0801  0.3252  1452.4464  0.182272 -424.217362 -424.208289 -424.207345 -424.251792  33.622 -1981.374728 -1994.345339 -2006.200239 -1840.097979
113582  gdb_113583                  CCN1CC11CCOC1       3.81209    0.960400    0.889700   1.9596   83.00 -0.2293  0.0838  0.3130  1416.0910  0.194607 -404.323559 -404.314484 -404.313540 -404.357924  34.188 -2035.743362 -2049.601271 -2062.049167 -1887.688262
113583  gdb_113584                  COC1CC11CCCC1       2.66866    1.201870    1.026700   1.1429   85.95 -0.2309  0.0748  0.3058  1300.7632  0.206394 -388.282567 -388.273367 -388.272423 -388.316979  35.049 -2158.624685 -2173.293335 -2186.334227 -2004.221703
113584  gdb_113585                  COC1CC11CCCO1       3.55337    1.038140    0.961910   0.7411   79.88 -0.2286  0.0879  0.3165  1337.8928  0.182269 -424.204492 -424.195431 -424.194487 -424.238914  33.662 -1973.298687 -1986.276828 -1998.131728 -1832.016918
113585  gdb_113586                  COC1CC11CCOC1       2.61435    1.245720    1.081880   0.4069   78.92 -0.2376  0.0815  0.3191  1231.1452  0.182659 -424.200219 -424.191213 -424.190269 -424.234556  33.335 -1970.617341 -1983.629995 -1995.484895 -1829.282234
113586  gdb_113587                  COC1CC11COCO1       2.73198    1.328820    1.102280   0.1805   72.05 -0.2225  0.0782  0.3006  1165.3871  0.158251 -460.124391 -460.115523 -460.114579 -460.158826  32.044 -1786.701356 -1798.022873 -1808.691781 -1658.542683
113587  gdb_113588                  OCC1CC11CCCC1       3.86768    0.899310    0.823830   1.4393   86.16 -0.2567  0.0766  0.3333  1487.3764  0.206864 -388.288179 -388.278843 -388.277899 -388.323152  35.441 -2162.146265 -2176.729575 -2189.770467 -2008.095316
113588  gdb_113589                  OCC1CC11CCCO1       4.06606    0.926020    0.850850   2.4535   79.40 -0.2295  0.0755  0.3050  1419.8377  0.182723 -424.209670 -424.200513 -424.199569 -424.244546  34.017 -1976.547928 -1989.465829 -2001.320729 -1835.551049
113589  gdb_113590                  OCC1CC11CCOC1       3.99056    0.901190    0.831530   2.2517   78.87 -0.2490  0.0722  0.3212  1433.3501  0.183019 -424.205847 -424.196748 -424.195804 -424.240544  33.756 -1974.148962 -1987.103257 -1998.958157 -1833.039758
113590  gdb_113591                  OCC1CC11COCO1       4.25609    0.933400    0.859570   1.5634   72.08 -0.2467  0.0689  0.3156  1363.9800  0.158801 -460.130895 -460.121972 -460.121028 -460.165493  32.311 -1790.782674 -1802.069679 -1812.738587 -1662.726285
113591  gdb_113592                  OCC1NC11CCCC1       4.09844    0.913110    0.836100   2.5234   82.16 -0.2409  0.0724  0.3134  1449.9002  0.196079 -404.336658 -404.327657 -404.326713 -404.371239  34.281 -2043.963103 -2057.867447 -2070.315343 -1896.043544
113592  gdb_113593                  OCC1NC11CCOC1       4.32128    0.906970    0.835810   1.0233   74.98 -0.2453  0.0658  0.3111  1404.7153  0.172167 -440.253223 -440.244433 -440.243489 -440.287757  32.612 -1855.273657 -1867.532672 -1878.794576 -1720.439543
113593  gdb_113594                  OCC1OC11CCCC1       4.21944    0.918050    0.838950   2.2888   78.58 -0.2559  0.0689  0.3249  1431.7843  0.183054 -424.221959 -424.213014 -424.212070 -424.256360  33.773 -1984.259387 -1997.310319 -2009.165219 -1842.964440
113594  gdb_113595                  OCC1OC11CCOC1       4.44656    0.912350    0.838570   1.7041   71.37 -0.2522  0.0654  0.3176  1386.5063  0.159149 -460.137599 -460.128889 -460.127945 -460.171802  32.098 -1794.989495 -1806.410158 -1817.079066 -1666.685239
113595  gdb_113596                  CCC1CC1C#CC#C       3.21262    0.726770    0.626900   1.5659  101.22 -0.2274 -0.0106  0.2168  1796.1201  0.157041 -348.697608 -348.687759 -348.686814 -348.732952  36.163 -1928.918740 -1939.626554 -1950.294834 -1802.098544
113596  gdb_113597                  CCC1CC1C#CC#N       3.21373    0.725730    0.626070   5.8024   93.63 -0.2629 -0.0370  0.2259  1762.8614  0.146998 -364.799055 -364.789622 -364.788678 -364.834240  33.782 -1843.973475 -1854.053152 -1864.129064 -1723.430878
113597  gdb_113598                  CCC1NC1C#CC#C       3.41135    0.715200    0.623290   1.9745   97.37 -0.2348 -0.0175  0.2173  1787.8927  0.145779 -364.736212 -364.726553 -364.725609 -364.771404  35.192 -1804.538926 -1814.476786 -1824.552699 -1684.000723
113598  gdb_113599                  CCC1NC1C#CC#N       3.41098    0.713860    0.622130   6.0210   89.69 -0.2679 -0.0441  0.2238  1755.2793  0.135630 -380.836610 -380.827340 -380.826396 -380.871678  32.890 -1718.935404 -1728.228184 -1737.711100 -1604.696763
113599  gdb_113600                  CCC1OC1C#CC#C       3.48655    0.720530    0.631130   1.7170   93.13 -0.2451 -0.0303  0.2148  1754.3478  0.132776 -384.618307 -384.608675 -384.607731 -384.653622  34.541 -1742.823416 -1751.889666 -1761.372582 -1629.099960
113600  gdb_113601                  CCC1OC1C#CC#N       3.48441    0.718940    0.629450   4.6895   85.50 -0.2817 -0.0575  0.2242  1723.0139  0.122656 -400.717165 -400.707934 -400.706990 -400.752335  32.213 -1656.253530 -1664.682231 -1673.572151 -1548.816459
113601  gdb_113602                  CCN1CC1C#CC#C       3.47777    0.738140    0.641190   0.8257   98.27 -0.2265 -0.0218  0.2047  1738.8386  0.145149 -364.729775 -364.720118 -364.719173 -364.764834  35.202 -1800.499651 -1810.438766 -1820.514051 -1679.877989
113602  gdb_113603                  CCN1CC1C#CC#N       3.47744    0.736810    0.640340   4.4757   90.77 -0.2519 -0.0485  0.2034  1706.1891  0.135050 -380.829826 -380.820576 -380.819632 -380.864734  32.854 -1714.678383 -1723.983714 -1733.466630 -1600.339340
113603  gdb_113604                  COC1CC1C#CC#C       3.00372    0.859320    0.714570   1.7101   94.08 -0.2235 -0.0118  0.2117  1567.3523  0.133133 -384.609307 -384.599799 -384.598855 -384.644140  34.464 -1737.175835 -1746.319896 -1755.802812 -1623.149920
113604  gdb_113605                  COC1CC1C#CC#N       2.99355    0.859030    0.713950   5.8295   86.66 -0.2532 -0.0378  0.2154  1536.4910  0.123018 -400.710722 -400.701609 -400.700664 -400.745451  32.130 -1652.210489 -1660.713236 -1669.602529 -1544.496687
113605  gdb_113606                  OCC1CC1C#CC#C       3.31485    0.724190    0.626270   0.8277   93.77 -0.2311 -0.0134  0.2177  1733.7671  0.133619 -384.616653 -384.607018 -384.606073 -384.651851  34.859 -1741.785516 -1750.849884 -1760.332172 -1627.988642
113606  gdb_113607                  OCC1CC1C#CC#N       2.78366    0.851220    0.699930   5.5773   85.75 -0.2628 -0.0376  0.2252  1558.7172  0.123469 -400.718193 -400.708967 -400.708023 -400.753260  32.510 -1656.898609 -1665.330447 -1674.220367 -1549.396905
113607  gdb_113608                  OCC1NC1C#CC#C       3.52937    0.713710    0.627640   1.9773   89.68 -0.2399 -0.0237  0.2162  1717.5342  0.122787 -400.657106 -400.647828 -400.646883 -400.692029  33.579 -1618.565967 -1626.965175 -1635.854467 -1510.973901
113608  gdb_113609                  OCC1NC1C#CC#N       3.53260    0.710250    0.624370   5.3703   82.13 -0.2683 -0.0503  0.2180  1689.2786  0.112542 -416.756752 -416.747837 -416.746892 -416.791570  31.350 -1532.490557 -1540.228371 -1548.524667 -1431.209977
113609  gdb_113610                  OCC1OC1C#CC#C       3.61146    0.714820    0.629790   1.4863   85.52 -0.2508 -0.0365  0.2143  1695.9935  0.109679 -420.537871 -420.528611 -420.527666 -420.572864  33.001 -1556.015870 -1563.537820 -1571.834116 -1455.205294
113610  gdb_113611                  OCC1OC1C#CC#N       3.60774    0.711700    0.626440   3.6764   78.01 -0.2834 -0.0637  0.2197  1667.9972  0.099460 -436.635997 -436.627116 -436.626172 -436.670859  30.741 -1468.986646 -1475.857242 -1483.561170 -1374.471241
113611  gdb_113612                  CCC1CC1C#CC=O       3.44374    0.671480    0.593490   4.6458   91.75 -0.2580 -0.0542  0.2037  1869.8186  0.157135 -385.864503 -385.854501 -385.853557 -385.900865  34.805 -1896.971002 -1907.582179 -1918.251087 -1770.533586
113612  gdb_113613                  CCC1NC1C#CC=O       3.57811    0.666410    0.593740   4.3301   87.63 -0.2622 -0.0612  0.2011  1854.6412  0.145745 -401.902614 -401.892745 -401.891801 -401.939028  33.926 -1772.281826 -1782.087282 -1792.163194 -1652.254415
113613  gdb_113614                  CCC1OC1C#CC=O       3.61867    0.672640    0.601930   3.1363   83.28 -0.2716 -0.0705  0.2011  1819.4556  0.132794 -421.783845 -421.774036 -421.773092 -421.820324  33.234 -1710.024148 -1718.978702 -1728.461618 -1596.775089
113614  gdb_113615                  CCN1CC1C#CC=O       3.78276    0.679220    0.604790   3.6675   89.16 -0.2463 -0.0636  0.1827  1815.2007  0.145151 -401.895984 -401.886149 -401.885205 -401.932172  33.879 -1768.121442 -1777.948233 -1788.024145 -1647.952213
113615  gdb_113616                  COC1CC1C#CC=O       3.03296    0.804390    0.681020   4.3438   85.00 -0.2491 -0.0548  0.1943  1620.9308  0.133116 -421.776549 -421.766863 -421.765919 -421.812453  33.170 -1705.445843 -1714.477580 -1723.960496 -1591.835966
113616  gdb_113617                  OCC1CC1C#CC=O       3.55946    0.668030    0.592220   3.6416   84.30 -0.2608 -0.0573  0.2035  1806.0516  0.133637 -421.783310 -421.773497 -421.772553 -421.819591  33.544 -1709.688431 -1718.640474 -1728.123390 -1596.315125
113617  gdb_113618                  OCC1NC1C#CC=O       3.70558    0.663910    0.596180   3.5073   79.94 -0.2634 -0.0668  0.1966  1784.2909  0.122694 -437.823083 -437.813579 -437.812635 -437.859257  32.358 -1586.042175 -1594.298939 -1603.188859 -1478.979100
113618  gdb_113619                  OCC1OC1C#CC=O       3.73345    0.667230    0.599910   1.8743   75.70 -0.2765 -0.0757  0.2007  1759.9559  0.109598 -457.703052 -457.693583 -457.692639 -457.739289  31.756 -1522.992581 -1530.382754 -1538.679678 -1422.706603
113619  gdb_113620                CCC1CC1C(=O)C#C       3.49610    0.872070    0.833950   2.6559   85.89 -0.2594 -0.0565  0.2029  1478.0454  0.156806 -385.864545 -385.854780 -385.853836 -385.899844  35.405 -1896.997358 -1907.757254 -1918.426162 -1769.892900
113620  gdb_113621                CCC1CC1C(=O)C#N       3.51148    0.868970    0.829520   4.3591   80.34 -0.2888 -0.0833  0.2054  1455.8744  0.146222 -401.965788 -401.956313 -401.955368 -402.000959  33.609 -1811.924080 -1821.976774 -1832.052059 -1691.116675
113621  gdb_113622                CCC1CN1C(=N)C#N       1.96576    1.549750    1.010110   3.1919   80.10 -0.2612 -0.0548  0.2064  1215.2626  0.147195 -398.118322 -398.109060 -398.108116 -398.152812  33.320 -1746.765428 -1756.951154 -1767.027066 -1625.170499
113622  gdb_113623                CCC1CN1C(=O)C#C       3.08862    1.115890    0.902030   3.4327   81.56 -0.2548 -0.0395  0.2153  1316.6672  0.145386 -401.913254 -401.903751 -401.902807 -401.947877  34.342 -1778.958522 -1788.993646 -1799.069558 -1657.807242
113623  gdb_113624                CCC1CN1C(=O)C#N       3.09839    1.111720    0.896340   4.9406   76.18 -0.2807 -0.0638  0.2169  1297.4207  0.134804 -418.014934 -418.005697 -418.004753 -418.049503  32.554 -1694.159466 -1703.472327 -1712.955243 -1579.351674
113624  gdb_113625                CCC1NC1C(=O)C#C       3.66286    0.871420    0.832400   3.8732   82.31 -0.2557 -0.0616  0.1941  1460.3181  0.145282 -401.900924 -401.891272 -401.890328 -401.936285  34.576 -1771.221336 -1781.162961 -1791.238873 -1650.533158
113625  gdb_113626                CCC1NC1C(=O)C#N       3.63109    0.870460    0.833380   4.4963   76.84 -0.2784 -0.0895  0.1890  1434.7065  0.134643 -418.001572 -417.992205 -417.991261 -418.036793  32.804 -1685.774691 -1695.005975 -1704.488892 -1571.376035
113626  gdb_113627                CCC1OC1C(=O)C#C       3.63723    0.888130    0.858960   3.5292   78.14 -0.2685 -0.0711  0.1974  1419.4215  0.132479 -421.782641 -421.773086 -421.772142 -421.817924  33.777 -1709.268628 -1718.382568 -1727.865484 -1595.269068
113627  gdb_113628                CCC1OC1C(=O)C#N       3.61894    0.886090    0.858510   3.4783   72.76 -0.2970 -0.1000  0.1970  1395.6371  0.121760 -437.881746 -437.872456 -437.871512 -437.916935  32.060 -1622.853736 -1631.244786 -1640.134706 -1515.172564
113628  gdb_113629                CCN1CC1C(=O)C#C       3.77819    0.891540    0.849770   1.6902   83.95 -0.2357 -0.0676  0.1680  1430.6868  0.144859 -401.894811 -401.885219 -401.884275 -401.929894  34.504 -1767.385374 -1777.364649 -1787.440561 -1646.522748
113629  gdb_113630                CCN1CC1C(=O)C#N       3.84349    0.886290    0.840500   3.5525   78.58 -0.2570 -0.0952  0.1618  1411.6598  0.134204 -417.994812 -417.985509 -417.984564 -418.029768  32.732 -1681.532730 -1690.804175 -1700.286464 -1566.967784
113630  gdb_113631                COC1CC1C(=O)C#C       3.25440    0.971320    0.933670   2.9739   78.37 -0.2573 -0.0542  0.2031  1339.0707  0.132515 -421.773911 -421.764358 -421.763414 -421.809162  33.790 -1703.790474 -1712.905670 -1722.388586 -1589.770834
113631  gdb_113632                COC1CC1C(=O)C#N       3.30220    0.967440    0.926500   5.2178   72.98 -0.2763 -0.0816  0.1947  1317.7882  0.121960 -437.875090 -437.865831 -437.864887 -437.910218  31.980 -1618.677036 -1627.087539 -1635.977459 -1510.957586
113632  gdb_113633                OCC1CC1C(=O)C#C       3.67104    0.864750    0.822480   2.0856   78.32 -0.2585 -0.0606  0.1980  1425.2127  0.133262 -421.783354 -421.773722 -421.772778 -421.818726  34.198 -1709.716041 -1718.781664 -1728.264580 -1595.772330
113633  gdb_113634                OCC1CC1C(=O)C#N       3.69518    0.861040    0.817950   3.2226   72.77 -0.2766 -0.0879  0.1887  1403.1106  0.122634 -437.884070 -437.874724 -437.873780 -437.919347  32.406 -1624.312067 -1632.667976 -1641.557896 -1516.686115
113634  gdb_113635                OCC1CN1C(=N)C#N       1.96665    1.705170    1.042650   2.6839   72.91 -0.2692 -0.0653  0.2039  1131.0323  0.123980 -434.040132 -434.031286 -434.030342 -434.074075  31.806 -1561.367266 -1570.036303 -1578.926223 -1452.544028
113635  gdb_113636                OCC1CN1C(=O)C#C       3.70037    0.973100    0.809180   4.1276   74.76 -0.2643 -0.0504  0.2139  1367.3015  0.121877 -437.835653 -437.826294 -437.825349 -437.870696  32.968 -1593.929963 -1602.277716 -1611.167008 -1486.157175
113636  gdb_113637                OCC1CN1C(=O)C#N       3.69538    0.959400    0.802110   3.8276   69.52 -0.2835 -0.0748  0.2087  1354.2291  0.111250 -453.935922 -453.926827 -453.925882 -453.970892  31.225 -1508.245492 -1515.869726 -1524.166023 -1406.804269
113637  gdb_113638                OCC1NC1C(=O)C#C       3.81240    0.870030    0.830450   4.0778   74.48 -0.2580 -0.0685  0.1895  1397.6457  0.122223 -437.821650 -437.812310 -437.811366 -437.856952  33.073 -1585.142955 -1593.502630 -1602.392550 -1477.532691
113638  gdb_113639                OCC1NC1C(=O)C#N       3.77583    0.866950    0.829860   3.6996   69.16 -0.2744 -0.0968  0.1777  1374.5495  0.111523 -453.921379 -453.912317 -453.911373 -453.956518  31.335 -1499.119629 -1506.764571 -1515.061495 -1397.784455
113639  gdb_113640                OCC1OC1C(=O)C#C       2.46029    1.166200    0.969200   1.5403   69.02 -0.2723 -0.0758  0.1965  1228.6655  0.109227 -457.701980 -457.692738 -457.691793 -457.737017  32.379 -1522.319891 -1529.852509 -1538.148806 -1421.280902
113640  gdb_113641                OCC1OC1C(=O)C#N       2.51214    1.169610    0.973740   2.8521   64.32 -0.2918 -0.1045  0.1874  1203.3446  0.098485 -473.800878 -473.791909 -473.790965 -473.835717  30.693 -1435.775105 -1442.589853 -1450.293781 -1340.989243
113641  gdb_113642                CCC1CC1C(=O)C=O       3.29352    0.880720    0.832540   1.7282   78.97 -0.2470 -0.0909  0.1561  1472.2346  0.156978 -423.041627 -423.031955 -423.031011 -423.077030  34.301 -1871.442054 -1882.259681 -1892.928589 -1744.146833
113642  gdb_113643                CCC1CN1C(=N)C=O       3.05145    1.048980    0.842040   3.2670   79.93 -0.2473 -0.0734  0.1739  1385.4656  0.157938 -419.192115 -419.182668 -419.181724 -419.226812  34.023 -1804.999518 -1815.957708 -1826.626616 -1676.901086
113643  gdb_113644                CCC1CN1C(=O)C=O       2.94607    1.152410    0.902360   2.4434   75.19 -0.2492 -0.0784  0.1708  1301.5250  0.145405 -439.090775 -439.081277 -439.080333 -439.125704  33.367 -1753.678695 -1763.716328 -1773.792240 -1632.463408
113644  gdb_113645                CCC1NC1C(=O)C=O       3.44604    0.886380    0.827210   2.1395   75.61 -0.2469 -0.0965  0.1504  1453.3971  0.145520 -439.077518 -439.067964 -439.067020 -439.112940  33.472 -1745.359808 -1755.362301 -1765.438213 -1624.453884
113645  gdb_113646                CCC1OC1C(=O)C=O       3.43311    0.904080    0.852070   1.7886   71.47 -0.2558 -0.1056  0.1503  1413.5619  0.132537 -458.957865 -458.948364 -458.947420 -458.993339  32.794 -1682.547412 -1691.694611 -1701.177527 -1568.411682
113646  gdb_113647                CCN1CC1C(=O)C=O       3.49832    0.907950    0.848760   1.2334   77.17 -0.2373 -0.0999  0.1374  1422.2365  0.144983 -439.070825 -439.061313 -439.060368 -439.106055  33.436 -1741.159890 -1751.188739 -1761.264023 -1620.133484
113647  gdb_113648                COC1CC1C(=O)C=O       3.14876    0.972630    0.931420   2.5898   71.81 -0.2467 -0.0892  0.1575  1334.4321  0.132696 -458.951355 -458.941889 -458.940945 -458.986771  32.690 -1678.462328 -1687.631490 -1697.114406 -1564.290203
113648  gdb_113649                OCC1CC1C(=O)C=O       3.43035    0.875220    0.820020   0.9389   71.45 -0.2502 -0.0948  0.1554  1418.2972  0.133476 -458.960177 -458.950658 -458.949714 -458.995603  33.073 -1683.998213 -1693.134116 -1702.617032 -1569.832363
113649  gdb_113650                OCC1CN1C(=N)C=O       2.98927    1.135500    0.882680   3.6456   72.77 -0.2553 -0.0864  0.1689  1277.8982  0.135400 -455.120452 -455.111748 -455.110804 -455.154203  31.683 -1623.697108 -1633.343804 -1642.826720 -1508.119990
113650  gdb_113651                OCC1CN1C(=O)C=O       3.28590    1.023130    0.822330   2.0251   68.44 -0.2590 -0.0886  0.1704  1340.1770  0.121920 -475.012233 -475.002899 -475.001954 -475.047494  32.014 -1568.059650 -1576.422462 -1585.311755 -1460.167635
113651  gdb_113652                OCC1NC1C(=O)C=O       3.56783    0.884370    0.821870   1.7628   67.86 -0.2541 -0.1032  0.1510  1392.5086  0.122424 -474.997913 -474.988679 -474.987735 -475.033199  32.001 -1559.073721 -1567.499284 -1576.389204 -1451.197394
113652  gdb_113653                OCC1OC1C(=O)C=O       3.48922    0.900020    0.849890   0.8765   63.82 -0.2626 -0.1122  0.1504  1355.5676  0.109298 -494.876963 -494.867762 -494.866818 -494.912327  31.376 -1495.447446 -1503.005164 -1511.302088 -1394.357628
113653  gdb_113654                 CCC(=O)C1CC1CO       3.46789    0.818270    0.748110   1.9250   80.72 -0.2419 -0.0121  0.2297  1608.0270  0.180289 -424.233751 -424.223286 -424.222342 -424.270223  37.077 -1991.658973 -2003.756091 -2015.610991 -1851.663597
113654  gdb_113655                 CCC(=O)C1CC1OC       3.06980    0.927690    0.847810   2.6933   80.93 -0.2389 -0.0054  0.2334  1503.9514  0.179533 -424.224529 -424.214119 -424.213175 -424.261046  36.663 -1985.872085 -1998.003716 -2009.858616 -1845.904947
113655  gdb_113656                 CCC(=O)C1NC1CO       3.61893    0.818950    0.752580   3.9318   77.02 -0.2451 -0.0216  0.2235  1584.1582  0.169186 -440.272170 -440.261969 -440.261025 -440.308657  36.006 -1867.163070 -1878.536670 -1889.798574 -1733.554481
113656  gdb_113657                 CCC(=O)C1OC1CO       2.63202    0.946190    0.858940   1.2925   72.44 -0.2526 -0.0290  0.2237  1443.1039  0.156005 -460.152871 -460.142727 -460.141783 -460.189428  35.403 -1804.572812 -1815.093628 -1825.762536 -1677.745713
113657  gdb_113658                 CCC(=O)N1CC1CO       2.90969    1.129570    0.968130   2.4369   76.92 -0.2484  0.0027  0.2511  1312.3667  0.169768 -440.290253 -440.280452 -440.279508 -440.326253  35.093 -1878.510315 -1890.134919 -1901.396823 -1744.596129
113658  gdb_113659                 CCC1CC1C(=O)CC       3.30937    0.829040    0.758360   2.4281   88.08 -0.2389 -0.0081  0.2308  1659.8382  0.203837 -388.314659 -388.304060 -388.303115 -388.351111  38.265 -2178.762704 -2192.553469 -2205.593734 -2025.639840
113659  gdb_113660                 CCC1CC1C(=O)CO       3.40493    0.830190    0.758060   3.2860   81.33 -0.2630 -0.0244  0.2386  1592.1105  0.180833 -424.238830 -424.228829 -424.227885 -424.274436  36.360 -1994.846091 -2007.234374 -2019.089274 -1854.307293
113660  gdb_113661                 CCC1CC1C(=O)NC       3.41020    0.846020    0.777810   3.2723   85.86 -0.2425  0.0323  0.2748  1605.1388  0.193425 -404.380253 -404.369708 -404.368764 -404.416687  37.584 -2071.319358 -2084.254828 -2096.702724 -1924.562573
113661  gdb_113662                 CCC1CC1C(=O)OC       3.50813    0.860100    0.787400   1.4351   81.32 -0.2652  0.0141  0.2793  1565.8950  0.181183 -424.257835 -424.247662 -424.246718 -424.293748  36.088 -2006.771899 -2019.052251 -2030.907151 -1866.425747
113662  gdb_113663                 CCC1CN1C(=O)CC       2.83226    1.031780    0.823740   3.0752   84.51 -0.2409  0.0146  0.2554  1495.2054  0.192285 -404.364034 -404.353593 -404.352649 -404.400390  37.285 -2061.141789 -2074.142521 -2086.590417 -1914.336059
113663  gdb_113664                 CCC1CN1C(=O)CO       2.82004    1.047520    0.832950   4.0319   77.44 -0.2569 -0.0002  0.2567  1423.3585  0.169335 -440.287448 -440.277611 -440.276667 -440.322703  35.405 -1876.750152 -1888.352166 -1899.614070 -1742.368472
113664  gdb_113665                 CCC1CN1C(=O)NC       2.86948    1.081420    0.861180   3.3574   81.68 -0.2404  0.0483  0.2887  1424.6667  0.181768 -420.424102 -420.413818 -420.412874 -420.459905  36.584 -1950.230829 -1962.440899 -1974.295799 -1809.455459
113665  gdb_113666                 CCC1CN1C(=O)OC       2.82716    1.122740    0.893240   2.2367   77.41 -0.2519  0.0350  0.2869  1372.4025  0.169507 -440.300941 -440.290973 -440.290029 -440.336357  35.115 -1885.217131 -1896.736941 -1907.998845 -1750.936480
113666  gdb_113667                 CCC1NC1C(=O)CC       3.48208    0.823200    0.754040   3.6223   84.72 -0.2376 -0.0142  0.2233  1647.6817  0.192280 -404.351046 -404.340535 -404.339591 -404.387582  37.483 -2052.991702 -2065.948508 -2078.396404 -1906.298923
113667  gdb_113668                 CCC1NC1C(=O)CO       3.58330    0.824680    0.753680   3.9860   78.03 -0.2587 -0.0314  0.2272  1579.5659  0.169240 -440.274795 -440.264889 -440.263945 -440.310440  35.597 -1868.810281 -1880.368997 -1891.630901 -1734.673329
113668  gdb_113669                 CCC1NC1C(=O)NC       3.71349    0.831910    0.762440   4.4743   82.64 -0.2392  0.0249  0.2641  1604.5593  0.181851 -420.416625 -420.406149 -420.405204 -420.453277  36.825 -1945.538944 -1957.628532 -1969.482805 -1805.296330
113669  gdb_113670                 CCC1NC1C(=O)OC       2.72761    1.015440    0.861390   1.5355   77.37 -0.2525  0.0075  0.2600  1440.4019  0.169731 -440.293712 -440.283650 -440.282706 -440.329621  35.289 -1880.680869 -1892.141693 -1903.403597 -1746.709580
113670  gdb_113671                 CCC1OC1C(=O)CC       2.57516    0.954770    0.857690   1.8235   79.72 -0.2456 -0.0225  0.2232  1499.9596  0.179204 -424.233330 -424.222838 -424.221894 -424.270176  36.896 -1991.394791 -2003.474967 -2015.329867 -1851.634104
113671  gdb_113672                 CCC1OC1C(=O)CO       2.72033    0.942880    0.854620   2.9238   73.16 -0.2678 -0.0398  0.2280  1446.3173  0.156247 -460.156128 -460.146274 -460.145330 -460.191798  35.015 -1806.616609 -1817.319402 -1827.988310 -1679.232909
113672  gdb_113673                 CCC1OC1C(=O)NC       2.60024    1.008020    0.894970   2.5869   76.91 -0.2457  0.0198  0.2655  1430.1202  0.169419 -440.304675 -440.294466 -440.293522 -440.340735  35.784 -1887.560250 -1898.928830 -1910.190734 -1753.683715
113673  gdb_113674                 CCC1OC1C(=O)OC       3.77674    0.865120    0.796150   2.6584   74.07 -0.2709 -0.0060  0.2650  1519.6754  0.156800 -460.176599 -460.166596 -460.165652 -460.212597  34.574 -1819.462346 -1830.071640 -1840.740548 -1692.284469
113674  gdb_113675                 CCN1CC1C(=O)CC       3.58450    0.839490    0.772950   1.5466   85.58 -0.2257 -0.0216  0.2041  1613.8483  0.191854 -404.345457 -404.335018 -404.334074 -404.381681  37.407 -2049.484555 -2062.486541 -2074.934437 -1902.595993
113675  gdb_113676                 CCN1CC1C(=O)CO       3.66722    0.843290    0.774490   2.1172   78.98 -0.2407 -0.0380  0.2027  1543.5003  0.168761 -440.268929 -440.259060 -440.258115 -440.304388  35.552 -1865.129313 -1876.711247 -1887.972523 -1730.875645
113676  gdb_113677                 CCN1CC1C(=O)NC       3.59033    0.865590    0.802160   2.7482   83.17 -0.2219  0.0182  0.2402  1549.8515  0.181470 -420.412071 -420.401673 -420.400729 -420.448425  36.695 -1942.681268 -1954.819802 -1966.674702 -1802.251656
113677  gdb_113678                 CCN1CC1C(=O)OC       3.75172    0.877280    0.806940   1.1002   78.72 -0.2319 -0.0002  0.2318  1515.6439  0.169198 -440.288633 -440.278606 -440.277662 -440.324402  35.235 -1877.493750 -1888.976538 -1900.238442 -1743.434610
113678  gdb_113679                 CNC(=O)C1CC1CO       3.49848    0.837980    0.772080   3.8050   78.29 -0.2450  0.0263  0.2713  1548.6210  0.170230 -440.301232 -440.290971 -440.290027 -440.337404  36.247 -1885.399736 -1896.735686 -1907.997590 -1751.593482
113679  gdb_113680                 CNC(=O)C1CC1OC       2.47419    1.158480    0.977370   2.6037   77.25 -0.2385  0.0291  0.2675  1324.3218  0.169410 -440.288098 -440.277902 -440.276958 -440.324171  35.910 -1877.158033 -1888.534771 -1899.796675 -1743.289655
113680  gdb_113681                 CNC(=O)C1NC1CO       3.85982    0.829780    0.761210   5.0504   74.89 -0.2453  0.0180  0.2633  1539.0951  0.158854 -456.338098 -456.327969 -456.327025 -456.374487  35.320 -1759.929312 -1770.458913 -1781.127821 -1632.636601
113681  gdb_113682                 CNC(=O)C1OC1CO       2.66769    0.991490    0.890530   2.3526   69.62 -0.2522  0.0138  0.2660  1380.4207  0.146186 -476.223893 -476.213998 -476.213054 -476.259715  34.370 -1700.535585 -1710.323470 -1720.399382 -1579.624641
113682  gdb_113683                 CNC(=O)N1CC1CO       2.85740    1.159180    0.898450   4.9979   74.45 -0.2453  0.0329  0.2782  1322.3310  0.159298 -456.352451 -456.342883 -456.341939 -456.387411  34.253 -1768.935948 -1779.817582 -1790.486490 -1640.746527
113683  gdb_113684                 COC(=N)N1CC1CO       2.50270    1.251800    1.006160   2.3483   73.82 -0.2425  0.0261  0.2686  1248.3758  0.158878 -456.313980 -456.304530 -456.303586 -456.348645  34.215 -1744.795050 -1755.750729 -1766.419637 -1616.420513
113684  gdb_113685                 COC(=O)C1CC1CO       3.65975    0.851660    0.778580   1.5129   74.00 -0.2577  0.0102  0.2679  1511.0998  0.157651 -460.176918 -460.166885 -460.165941 -460.212864  34.888 -1819.662521 -1830.252990 -1840.921898 -1692.452014
113685  gdb_113686                 COC(=O)C1NC1CO       2.77428    1.021860    0.865500   1.1121   69.82 -0.2555  0.0005  0.2561  1373.8012  0.146685 -476.214667 -476.204937 -476.203993 -476.250461  33.766 -1694.746187 -1704.637611 -1714.713523 -1573.817672
113686  gdb_113687                 COC(=O)C1OC1CO       2.79825    1.029760    0.881290   1.1817   66.04 -0.2694 -0.0106  0.2589  1346.5413  0.133652 -496.095204 -496.085542 -496.084598 -496.130897  33.131 -1632.053018 -1641.098560 -1650.581476 -1517.798689
113687  gdb_113688                 COC(=O)N1CC1CO       3.71278    0.930690    0.778210   3.2804   70.72 -0.2600  0.0254  0.2854  1457.8262  0.146108 -476.223748 -476.213946 -476.213002 -476.259511  33.721 -1700.444596 -1710.290840 -1720.366752 -1579.496629
113688  gdb_113689                 COC1CC1C(=O)CO       3.22571    0.921360    0.840680   4.0574   74.23 -0.2618 -0.0220  0.2398  1445.7092  0.156455 -460.148411 -460.138572 -460.137628 -460.184110  34.816 -1801.774122 -1812.486328 -1823.155236 -1674.408620
113689  gdb_113690                 COC1CC1C(=O)OC       2.67327    1.125170    0.958090   2.4343   74.14 -0.2495  0.0141  0.2635  1317.2726  0.156918 -460.168387 -460.158448 -460.157504 -460.204224  34.496 -1814.309242 -1824.958697 -1835.627605 -1687.030336
113690  gdb_113691                 OCC1CC1C(=O)CO       3.56421    0.820180    0.748480   2.0629   73.98 -0.2631 -0.0285  0.2346  1538.7204  0.157250 -460.157689 -460.147818 -460.146874 -460.193340  35.185 -1807.596150 -1818.288276 -1828.957184 -1680.200528
113691  gdb_113692                 OCC1CN1C(=O)CO       3.57682    0.883250    0.741870   3.6790   70.77 -0.2650 -0.0114  0.2536  1496.9340  0.145776 -476.209520 -476.199801 -476.198857 -476.245167  34.117 -1691.516398 -1701.414725 -1711.490637 -1570.495640
113692  gdb_113693                 OCC1NC1C(=O)CO       3.74121    0.817930    0.749270   3.6238   70.42 -0.2622 -0.0388  0.2234  1519.4876  0.146056 -476.195460 -476.185832 -476.184888 -476.231103  34.175 -1682.693621 -1692.649052 -1702.724964 -1561.670353
113693  gdb_113694                 OCC1OC1C(=O)CO       2.78853    0.930760    0.851880   1.8474   65.93 -0.2745 -0.0464  0.2281  1392.8920  0.132917 -496.075229 -496.065674 -496.064730 -496.110735  33.598 -1619.518525 -1628.631211 -1638.114127 -1505.146852
113694  gdb_113695                CC(C)(C)C1CC1CO       2.78953    0.930290    0.860830   1.3531   89.41 -0.2570  0.0735  0.3305  1519.2605  0.226579 -389.475266 -389.464180 -389.463236 -389.511350  41.758 -2279.202422 -2294.464696 -2308.691580 -2112.477673
113695  gdb_113696                CC(C)(C)C1NC1CO       2.89272    0.932060    0.876300   1.9229   85.71 -0.2467  0.0666  0.3133  1488.8610  0.215788 -405.523143 -405.512329 -405.511385 -405.558997  40.626 -2160.641499 -2175.185275 -2188.819163 -2000.149797
113696  gdb_113697                CC(C)(C)C1OC1CO       2.94931    0.937140    0.883710   1.8848   82.04 -0.2612  0.0712  0.3325  1466.6221  0.202788 -425.405752 -425.394978 -425.394033 -425.441618  40.014 -2099.248528 -2112.928852 -2125.969117 -1945.501921
113697  gdb_113698                CC(C)(C)N1CC1CO       2.38144    1.227390    1.105000   1.2219   86.22 -0.2098  0.0500  0.2598  1286.7684  0.214618 -405.509044 -405.498277 -405.497332 -405.543878  41.059 -2151.794249 -2166.367518 -2180.000779 -1990.662488
113698  gdb_113699                CC(C)(O)C1CC1CO       2.23247    1.307050    1.057300   3.0985   81.67 -0.2441  0.0595  0.3035  1275.9414  0.204421 -425.413387 -425.403260 -425.402316 -425.447719  39.435 -2104.039560 -2118.125882 -2131.166774 -1949.330353
113699  gdb_113700                CC(C)(O)C1NC1CO       2.89860    0.999210    0.933650   3.1236   78.43 -0.2476  0.0635  0.3112  1386.8535  0.191978 -441.451714 -441.441163 -441.440219 -441.487313  39.533 -1979.485926 -1992.417004 -2004.864900 -1831.949147
113700  gdb_113701                CC(C)(O)C1OC1CO       3.00503    0.969110    0.907980   2.5153   75.09 -0.2587  0.0569  0.3156  1402.8461  0.179088 -461.335665 -461.325165 -461.324221 -461.371244  38.845 -1918.935072 -1931.009600 -1942.864500 -1778.123308
113701  gdb_113702                CCC1CC1C(C)(C)C       2.74893    0.930190    0.861780   0.0574   96.59 -0.2609  0.0770  0.3379  1582.8479  0.250091 -353.555599 -353.544312 -353.543367 -353.591848  42.999 -2465.945335 -2482.859213 -2498.271461 -2286.209187
113702  gdb_113703                CCC1CC1C(C)(C)O       2.82886    0.970200    0.890150   1.3660   89.59 -0.2598  0.0667  0.3265  1506.5388  0.226331 -389.489301 -389.478220 -389.477276 -389.525129  41.911 -2288.009511 -2303.274922 -2317.501806 -2121.124120
113703  gdb_113704                CCC1OC1C(C)(C)C       2.90006    0.942170    0.887990   1.6288   89.55 -0.2535  0.0791  0.3326  1525.2244  0.226002 -389.484983 -389.473880 -389.472936 -389.521183  41.433 -2285.299927 -2300.551533 -2314.778417 -2118.647969
113704  gdb_113705                CCC1OC1C(C)(C)O       2.96108    0.970130    0.909000   2.6055   82.64 -0.2516  0.0629  0.3145  1464.6359  0.202324 -425.414686 -425.403883 -425.402939 -425.450495  40.216 -2104.854694 -2118.516820 -2131.557712 -1951.072318
113705  gdb_113706                CCN1CC1C(C)(C)C       2.80459    0.972410    0.899450   1.1572   93.79 -0.2155  0.0759  0.2914  1516.8943  0.238055 -369.589335 -369.578146 -369.577202 -369.625470  42.205 -2338.510807 -2354.597001 -2369.416881 -2165.080498
113706  gdb_113707                CCN1CC1C(C)(C)O       2.84723    1.006250    0.923450   1.1462   86.78 -0.2199  0.0675  0.2874  1449.6921  0.214310 -405.519034 -405.508052 -405.507108 -405.554937  41.143 -2158.063064 -2172.501419 -2186.135307 -1997.602110
113707  gdb_113708                COC1CC1C(C)(C)C       2.72171    1.058160    0.969450   1.1523   89.78 -0.2439  0.0809  0.3247  1421.1239  0.226187 -389.472922 -389.462015 -389.461071 -389.508305  41.291 -2277.731541 -2293.106139 -2307.333023 -2110.566908
113708  gdb_113709                COC1CC1C(C)(C)O       2.35934    1.266540    1.055600   1.8680   82.42 -0.2371  0.0650  0.3021  1287.4733  0.202615 -425.401954 -425.391351 -425.390407 -425.436771  40.191 -2096.865249 -2110.652877 -2123.693769 -1942.460385
113709  gdb_113710                 CC(C#C)C1CC1CO       2.40663    1.024430    0.795310   0.8823   84.92 -0.2559  0.0529  0.3087  1489.7057  0.179866 -387.036925 -387.026457 -387.025513 -387.072818  38.291 -2004.824739 -2016.920603 -2028.775503 -1864.722060
113710  gdb_113711                 CC(C#C)C1NC1CO       2.57993    0.980660    0.799450   2.0480   81.12 -0.2511  0.0504  0.3015  1477.5390  0.169149 -403.083432 -403.073284 -403.072340 -403.119331  37.035 -1885.404129 -1896.811615 -1908.073519 -1751.682588
113711  gdb_113712                 CC(C#C)C1OC1CO       2.67052    0.964640    0.797720   1.5237   77.54 -0.2643  0.0426  0.3069  1467.7272  0.156162 -422.965325 -422.955206 -422.954262 -423.001315  36.422 -1823.561862 -1834.098993 -1844.767901 -1696.634989
113712  gdb_113713                 CC(C#C)N1CC1CO       2.03963    1.530740    1.055940   0.6455   81.64 -0.2253  0.0380  0.2633  1214.0225  0.168656 -403.071904 -403.062035 -403.061091 -403.106415  36.839 -1878.170205 -1889.752766 -1901.014670 -1743.577682
113713  gdb_113714                 CC(C#N)C1CC1CO       2.44023    1.027480    0.799190   2.9424   79.81 -0.2691  0.0343  0.3033  1460.7986  0.169640 -403.146041 -403.135912 -403.134968 -403.181870  36.189 -1924.691840 -1936.111249 -1947.373153 -1790.926374
113714  gdb_113715                 CC(C#N)C1NC1CO       2.61757    0.975220    0.798090   4.0409   76.11 -0.2643  0.0311  0.2954  1455.2579  0.158891 -419.191557 -419.181769 -419.180825 -419.227214  34.978 -1804.649368 -1815.393577 -1826.062485 -1677.153344
113715  gdb_113716                 CC(C#N)C1OC1CO       2.60874    0.984630    0.793280   1.8171   72.74 -0.2782  0.0246  0.3028  1444.0468  0.145352 -439.070236 -439.060292 -439.059347 -439.106189  34.675 -1740.790287 -1750.548052 -1760.623337 -1620.217570
113716  gdb_113717                 CC(C#N)N1CC1CO       2.12897    1.360150    1.061540   3.6663   76.57 -0.2417  0.0349  0.2766  1220.1658  0.157813 -419.180913 -419.171090 -419.170146 -419.216011  35.257 -1797.970162 -1808.692409 -1819.361317 -1670.123361
113717  gdb_113718                 CCC1CC1C(C)C#C       3.19426    0.849100    0.749190   0.8144   92.71 -0.2537  0.0573  0.3110  1628.2843  0.203262 -351.117034 -351.106324 -351.105380 -351.153127  39.599 -2191.427090 -2205.148830 -2218.189722 -2038.334975
113718  gdb_113719                 CCC1CC1C(C)C#N       3.17888    0.851320    0.752400   4.2771   87.33 -0.2868  0.0388  0.3256  1597.7080  0.193095 -367.226452 -367.216102 -367.215157 -367.262436  37.471 -2111.483699 -2124.542161 -2136.989430 -1964.700559
113719  gdb_113720                 CCC1CC1C(N)C#N       2.56240    1.066690    0.870090   4.3797   82.86 -0.2572  0.0233  0.2806  1422.4349  0.182377 -383.263543 -383.253371 -383.252427 -383.299221  36.924 -1986.154464 -1998.435442 -2010.290342 -1845.556680
113720  gdb_113721                 CCC1CC1C(O)C#C       3.47956    0.853950    0.747520   1.3259   85.79 -0.2613  0.0332  0.2945  1579.4030  0.179771 -387.039114 -387.028639 -387.027695 -387.075070  38.321 -2006.198356 -2018.289827 -2030.144727 -1866.135210
113721  gdb_113722                 CCC1CC1C(O)C#N       3.45487    0.854620    0.749570   3.8424   80.50 -0.2897  0.0134  0.3031  1550.5622  0.169442 -403.146222 -403.136084 -403.135140 -403.182091  36.287 -1924.805419 -1936.219180 -1947.481084 -1791.065053
113722  gdb_113723                 CCC1CN1C(C)C#C       3.28007    0.890710    0.784840   1.5555   89.74 -0.2274  0.0512  0.2786  1556.4124  0.191276 -367.150021 -367.139499 -367.138554 -367.185771  38.724 -2063.522558 -2076.473089 -2088.920358 -1916.592581
113723  gdb_113724                 CCC1CN1C(C)C#N       3.29802    0.892390    0.786080   4.7280   84.39 -0.2462  0.0321  0.2783  1527.2141  0.181049 -383.258202 -383.248037 -383.247093 -383.293792  36.647 -1982.802938 -1995.088309 -2006.943209 -1842.149933
113724  gdb_113725                 CCC1NC1C(C)C#N       2.57459    1.102950    0.869310   4.8806   83.36 -0.2587  0.0396  0.2983  1421.3916  0.181897 -383.266258 -383.256091 -383.255147 -383.302183  36.517 -1987.858151 -2000.142267 -2011.997167 -1847.415361
113725  gdb_113726                 CCC1NC1C(N)C#N       3.35165    0.861210    0.760730   5.4444   80.52 -0.2599  0.0225  0.2823  1544.0960  0.170924 -399.309331 -399.299224 -399.298280 -399.345148  36.179 -1866.282675 -1877.715261 -1888.977165 -1732.149488
113726  gdb_113727                 CCC1NC1C(O)C#C       3.54239    0.856280    0.754570   2.2477   82.43 -0.2475  0.0295  0.2770  1557.0073  0.168362 -403.081891 -403.071470 -403.070526 -403.118279  37.515 -1884.437137 -1895.673314 -1906.935218 -1751.022449
113727  gdb_113728                 CCC1NC1C(O)C#N       3.49849    0.857420    0.757660   4.3062   77.17 -0.2666  0.0093  0.2759  1528.3203  0.158097 -419.188400 -419.178379 -419.177434 -419.224501  35.435 -1802.668322 -1813.266322 -1823.934602 -1675.450913
113728  gdb_113729                 CCC1OC1C(C)C#C       2.53664    1.127390    0.885810   1.7572   84.59 -0.2584  0.0522  0.3106  1409.5859  0.179310 -387.040191 -387.029766 -387.028822 -387.076354  37.831 -2006.874183 -2018.997030 -2030.851930 -1866.940931
113729  gdb_113730                 CCC1OC1C(C)C#N       2.59896    1.132270    0.888130   4.1599   79.64 -0.2747  0.0331  0.3078  1384.0492  0.168995 -403.148885 -403.138760 -403.137816 -403.185137  35.800 -1926.476475 -1937.898394 -1949.160298 -1792.976446
113730  gdb_113731                 CCC1OC1C(N)C#N       2.61141    1.136350    0.892930   3.0411   76.21 -0.2741  0.0213  0.2953  1353.1563  0.158293 -419.191491 -419.181533 -419.180589 -419.227574  35.243 -1804.607952 -1815.245485 -1825.914393 -1677.379248
113731  gdb_113732                 CCC1OC1C(O)C#C       3.39635    0.869540    0.775630   1.2626   78.69 -0.2603  0.0220  0.2822  1524.8566  0.155542 -422.963785 -422.953451 -422.952506 -423.000048  36.784 -1822.595498 -1832.997715 -1843.665995 -1695.839935
113732  gdb_113733                 CCC1OC1C(O)C#N       3.39124    0.870420    0.778060   4.2178   73.47 -0.2818  0.0002  0.2820  1496.3727  0.145196 -439.068814 -439.058865 -439.057921 -439.104963  34.735 -1739.897969 -1749.652597 -1759.728509 -1619.448244
113733  gdb_113734                 CCN1CC1C(C)C#C       2.50630    1.082740    0.894860   1.0273   88.77 -0.2182  0.0498  0.2680  1432.0400  0.191596 -367.149018 -367.138576 -367.137632 -367.184664  38.545 -2062.893167 -2075.893898 -2088.341794 -1915.897929
113734  gdb_113735                 CCN1CC1C(C)C#N       2.56331    1.085910    0.903650   2.8371   83.65 -0.2337  0.0312  0.2649  1402.3554  0.181311 -383.257748 -383.247631 -383.246687 -383.293338  36.473 -1982.518049 -1994.833541 -2006.688441 -1841.865044
113735  gdb_113736                 CCN1CC1C(N)C#N       2.57902    1.091590    0.904180   1.6892   80.33 -0.2350  0.0183  0.2533  1373.5316  0.170489 -399.299581 -399.289586 -399.288642 -399.335093  35.984 -1860.164462 -1871.667329 -1882.929233 -1725.839885
113736  gdb_113737                 CCN1CC1C(O)C#C       3.61912    0.888670    0.771860   1.1084   83.21 -0.2292  0.0270  0.2562  1516.2721  0.167934 -403.073172 -403.062922 -403.061978 -403.108702  37.348 -1878.965886 -1890.309367 -1901.571271 -1745.012795
113737  gdb_113738                 CCN1CC1C(O)C#N       3.58363    0.889560    0.774380   2.9224   78.03 -0.2467  0.0067  0.2534  1487.9436  0.157591 -419.179169 -419.169280 -419.168335 -419.214504  35.318 -1796.875787 -1807.556617 -1818.224898 -1669.177705
113738  gdb_113739                 COC1CC1C(C)C#C       2.77282    1.029860    0.851370   1.5528   85.76 -0.2393  0.0563  0.2956  1430.5060  0.179320 -387.030076 -387.019683 -387.018738 -387.065733  37.933 -2000.526930 -2012.669857 -2024.524129 -1860.276158
113739  gdb_113740                 COC1CC1C(C)C#N       2.75828    1.037210    0.858280   4.8442   80.48 -0.2562  0.0384  0.2946  1398.4140  0.169129 -403.139665 -403.129638 -403.128694 -403.175145  35.809 -1920.690842 -1932.174257 -1943.436161 -1786.706376
113740  gdb_113741                 COC1CC1C(N)C#N       2.49086    1.249290    0.983400   2.8147   76.04 -0.2578  0.0343  0.2921  1265.4312  0.158538 -419.180839 -419.171014 -419.170070 -419.216092  35.118 -1797.923727 -1808.644718 -1819.313626 -1670.174189
113741  gdb_113742                 COC1CC1C(O)C#C       2.92072    1.076200    0.863350   1.8575   78.82 -0.2421  0.0315  0.2737  1358.4394  0.156106 -422.954224 -422.944235 -422.943291 -422.989176  36.534 -1816.595884 -1827.214592 -1837.883500 -1689.017657
113742  gdb_113743                 COC1CC1C(O)C#N       2.90165    1.081040    0.869050   3.9948   73.64 -0.2601  0.0115  0.2715  1328.5611  0.145793 -439.061135 -439.051509 -439.050565 -439.095915  34.474 -1735.079328 -1745.036641 -1755.112553 -1613.770543
113743  gdb_113744                 NC(C#N)C1CC1CO       2.47135    1.021660    0.799920   1.8311   76.56 -0.2681  0.0263  0.2945  1436.6490  0.158863 -419.187117 -419.177102 -419.176158 -419.222869  35.705 -1801.863228 -1812.464993 -1823.133901 -1674.426818
113744  gdb_113745                 NC(C#N)C1NC1CO       2.62641    0.965620    0.785040   3.2665   72.92 -0.2559  0.0211  0.2770  1447.0289  0.147535 -435.229009 -435.219174 -435.218229 -435.264688  34.816 -1679.546664 -1689.372200 -1699.447484 -1558.441819
113745  gdb_113746                 NC(C#N)C1OC1CO       4.37854    0.839060    0.772950   2.0773   69.68 -0.2698  0.0167  0.2865  1439.5636  0.135275 -455.112608 -455.103084 -455.102140 -455.147725  33.769 -1618.774927 -1627.907066 -1637.389982 -1504.054987
113746  gdb_113747                 OCC1CC1C(O)C#C       3.60762    0.856060    0.746410   0.8017   78.60 -0.2605  0.0297  0.2902  1511.1980  0.156359 -422.958592 -422.948343 -422.947399 -422.994366  37.026 -1819.336844 -1829.792399 -1840.461307 -1692.274429
113747  gdb_113748                 OCC1CC1C(O)C#N       3.58589    0.856300    0.748030   3.4606   73.37 -0.2733  0.0095  0.2828  1482.7168  0.146019 -439.065239 -439.055338 -439.054394 -439.100880  34.983 -1737.654625 -1747.439373 -1757.515285 -1616.886125
113748  gdb_113749                 OCC1NC1C(O)C#C       3.57022    0.865920    0.765180   3.1530   74.73 -0.2524  0.0227  0.2751  1477.0637  0.145484 -439.003127 -438.993134 -438.992190 -439.039125  35.852 -1698.678786 -1708.405803 -1718.481715 -1578.134307
113749  gdb_113750                 OCC1NC1C(O)C#N       3.56382    0.864560    0.764440   2.9852   69.59 -0.2675  0.0018  0.2693  1451.6518  0.135145 -455.108923 -455.099310 -455.098366 -455.144666  33.819 -1616.462556 -1625.538847 -1635.021763 -1502.135437
113750  gdb_113751                 OCC1OC1C(O)C#C       3.50271    0.867360    0.772180   2.2704   71.11 -0.2666  0.0155  0.2822  1462.0616  0.132329 -458.883818 -458.873796 -458.872852 -458.920097  35.306 -1636.082253 -1644.902519 -1654.385435 -1522.451668
113751  gdb_113752                 OCC1OC1C(O)C#N       3.53410    0.865350    0.770770   2.6516   66.00 -0.2824 -0.0068  0.2756  1436.7449  0.121928 -474.988142 -474.978498 -474.977554 -475.024375  33.284 -1552.942330 -1561.110615 -1570.000535 -1445.660254
113752  gdb_113753                 CC(C=O)C1CC1CO       1.96546    1.443340    0.926910   4.1315   79.66 -0.2476 -0.0424  0.2052  1310.2542  0.180787 -424.222695 -424.212792 -424.211847 -424.257793  36.281 -1984.721233 -1997.171012 -2009.025284 -1843.863660
113753  gdb_113754                 CC(C=O)C1NC1CO       2.38817    1.019550    0.798960   3.8765   76.10 -0.2517 -0.0270  0.2247  1464.0869  0.168746 -440.260339 -440.249999 -440.249055 -440.298116  36.028 -1859.739011 -1871.025388 -1882.287292 -1726.939909
113754  gdb_113755                 CC(C=O)C1OC1CO       2.58952    0.988480    0.830600   2.5603   72.16 -0.2578 -0.0324  0.2254  1430.0538  0.156001 -460.143475 -460.133362 -460.132418 -460.179974  35.226 -1798.676737 -1809.217006 -1819.885914 -1671.813243
113755  gdb_113756                 CC(C=O)N1CC1CO       2.01709    1.587080    1.069170   1.8309   76.51 -0.2332 -0.0437  0.1895  1192.3505  0.169157 -440.254311 -440.244691 -440.243747 -440.288622  35.320 -1855.956386 -1867.694570 -1878.956474 -1720.982338
113756  gdb_113757                 CCC1CC1C(C)C=O       2.78505    0.845340    0.770050   2.8272   87.37 -0.2406 -0.0163  0.2244  1623.1973  0.203167 -388.295915 -388.285154 -388.284210 -388.332809  38.456 -2167.000675 -2180.689784 -2193.730676 -2014.155170
113757  gdb_113758                 CCC1CC1C(O)C=O       3.73328    0.806100    0.720560   2.3840   80.79 -0.2621 -0.0348  0.2273  1615.4573  0.180177 -424.224632 -424.214522 -424.213578 -424.260625  36.501 -1985.936718 -1998.256602 -2010.111502 -1845.640766
113758  gdb_113759                 CCC1CC1N(C)C=O       2.84311    0.899980    0.859340   3.8402   84.31 -0.2357  0.0286  0.2643  1503.4855  0.193134 -404.363286 -404.353017 -404.352073 -404.399047  36.926 -2060.672413 -2073.781076 -2086.228972 -1913.493314
113759  gdb_113760                 CCC1CN1C(C)C=O       2.73040    0.968780    0.821030   2.8039   83.98 -0.2376 -0.0220  0.2156  1492.1521  0.191177 -404.329414 -404.318869 -404.317925 -404.365871  37.661 -2039.417428 -2052.352898 -2064.800794 -1892.675076
113760  gdb_113761                 CCC1NC1C(O)C=O       3.81226    0.799190    0.731070   2.3982   77.37 -0.2531 -0.0354  0.2176  1595.5110  0.169041 -440.268079 -440.258155 -440.257210 -440.303941  35.579 -1864.595930 -1876.143351 -1887.404627 -1730.595148
113761  gdb_113762                 CCC1OC1C(C)C=O       2.45593    1.099270    0.896560   3.0179   79.47 -0.2491 -0.0200  0.2291  1410.4401  0.179409 -424.220846 -424.210489 -424.209545 -424.257093  36.688 -1983.560969 -1995.725859 -2007.580759 -1843.424404
113762  gdb_113763                 CCC1OC1C(O)C=O       3.79410    0.807550    0.749640   1.8470   73.57 -0.2708 -0.0422  0.2287  1561.2231  0.156152 -460.150011 -460.140169 -460.139225 -460.185914  34.851 -1802.778136 -1813.488460 -1824.157368 -1675.540646
113763  gdb_113764                 CCN1CC1C(C)C=O       2.40016    1.048170    0.899290   1.8330   84.44 -0.2297 -0.0230  0.2067  1442.6644  0.191599 -404.327234 -404.316783 -404.315839 -404.363754  37.370 -2038.049458 -2051.043914 -2063.491810 -1891.346639
113764  gdb_113765                 CCN1CC1C(O)C=O       3.89432    0.836900    0.745270   2.4413   78.52 -0.2366 -0.0415  0.1951  1550.2287  0.168250 -440.257884 -440.247980 -440.247036 -440.293512  35.578 -1858.198476 -1869.758447 -1881.020351 -1724.050857
113765  gdb_113766                 CN(C=O)C1CC1CO       2.51118    1.111790    0.908370   3.8676   77.28 -0.2352  0.0297  0.2649  1338.4680  0.170139 -440.285471 -440.275675 -440.274731 -440.320340  35.457 -1875.509567 -1887.137309 -1898.399213 -1740.885669
113766  gdb_113767                 COC1CC1C(C)C=O       2.41951    1.053020    0.900980   3.6741   80.63 -0.2367 -0.0154  0.2213  1402.9195  0.179142 -424.208859 -424.198404 -424.197460 -424.245370  36.799 -1976.039019 -1988.142412 -1999.997312 -1836.068116
113767  gdb_113768                 COC1CC1C(O)C=O       2.96119    1.045460    0.841600   1.7460   73.99 -0.2482 -0.0351  0.2132  1369.5292  0.156548 -460.140083 -460.130463 -460.129519 -460.174973  34.722 -1796.548227 -1807.397857 -1818.066765 -1668.675070
113768  gdb_113769                 COC1CC1N(C)C=O       2.71438    1.070400    0.899100   4.4987   77.90 -0.2315  0.0295  0.2610  1363.1479  0.169045 -440.272245 -440.262206 -440.261262 -440.307999  35.312 -1867.210133 -1878.685390 -1889.947294 -1733.141580
113769  gdb_113770                 OCC1CC1C(O)C=O       2.78111    1.088830    0.838170   3.1762   73.12 -0.2534 -0.0457  0.2077  1353.4008  0.157818 -460.151017 -460.141689 -460.140745 -460.185521  34.434 -1803.409410 -1814.442274 -1825.111182 -1675.294035
113770  gdb_113771                 OCC1NC1C(O)C=O       3.95879    0.795130    0.719180   1.3053   69.97 -0.2562 -0.0387  0.2175  1539.2379  0.145449 -476.186297 -476.176534 -476.175590 -476.222103  34.374 -1676.943756 -1686.814473 -1696.890385 -1556.022772
113771  gdb_113772                 OCC1OC1C(O)C=O       3.99745    0.797180    0.730830   1.9120   66.20 -0.2702 -0.0457  0.2245  1514.7239  0.132434 -496.067130 -496.057422 -496.056478 -496.103085  33.693 -1614.436330 -1623.453007 -1632.935923 -1500.346409
113772  gdb_113773                CC1(CC1)C1CC1CO       2.28759    1.302940    0.980900   1.4329   85.94 -0.2529  0.0728  0.3257  1314.8107  0.205110 -388.257160 -388.247398 -388.246454 -388.291774  37.662 -2142.681564 -2156.997554 -2170.038446 -1988.405339
113773  gdb_113774                CC1(CC1)C1NC1CO       2.88544    1.013680    0.969650   2.1705   81.94 -0.2438  0.0668  0.3106  1361.3403  0.193753 -404.302211 -404.292461 -404.291517 -404.337547  36.721 -2022.347300 -2035.781641 -2048.229537 -1874.901511
113774  gdb_113775                CC1(CC1)C1OC1CO       2.90361    1.038220    0.946870   1.9662   78.35 -0.2624  0.0759  0.3383  1350.6914  0.180803 -424.184926 -424.175237 -424.174293 -424.220169  36.116 -1961.020846 -1973.604911 -1985.459811 -1820.254262
113775  gdb_113776                OCC1CN1C1(C)CC1       2.37596    1.354870    1.251500   0.6878   82.46 -0.2090  0.0717  0.2807  1169.0152  0.193068 -404.290149 -404.280674 -404.279730 -404.323948  36.835 -2014.778287 -2028.385192 -2040.833088 -1866.368016
113776  gdb_113777                CC1(CN1)C1NC1CO       3.00895    0.987460    0.962230   1.3311   78.55 -0.2453  0.0679  0.3132  1350.2596  0.182712 -420.345449 -420.335914 -420.334969 -420.380489  35.697 -1900.875363 -1913.555438 -1925.409710 -1759.621205
113777  gdb_113778                CC1(CN1)C1OC1CO       2.98583    1.018280    0.970970   2.0271   74.71 -0.2504  0.0675  0.3179  1320.4984  0.169397 -440.227735 -440.218111 -440.217167 -440.263553  35.222 -1839.279707 -1851.015381 -1862.277285 -1705.251315
113778  gdb_113779                CC1(CO1)C1CC1CO       2.58312    1.163630    1.075870   2.5775   78.11 -0.2504  0.0655  0.3159  1250.0717  0.180973 -424.183363 -424.173738 -424.172794 -424.218754  36.024 -1960.040049 -1972.664275 -1984.519175 -1819.366337
113779  gdb_113780                CC1(CO1)C1NC1CO       3.08543    0.967040    0.947970   0.6761   74.80 -0.2510  0.0615  0.3125  1345.4903  0.169652 -440.229012 -440.219472 -440.218528 -440.264326  35.131 -1840.081036 -1851.869420 -1863.131324 -1705.736379
113780  gdb_113781                CC1(CO1)C1OC1CO       3.08751    0.990940    0.963590   1.1621   71.01 -0.2675  0.0639  0.3314  1313.2921  0.156460 -460.110650 -460.101084 -460.100140 -460.146170  34.589 -1778.078754 -1788.962271 -1799.631179 -1650.600929
113781  gdb_113782                CCC1CC1C1(C)CC1       2.78597    0.980120    0.929830   0.0051   93.00 -0.2416  0.0850  0.3266  1477.2790  0.228142 -352.335202 -352.324998 -352.324053 -352.370582  39.140 -2327.986854 -2343.803218 -2358.029475 -2161.076363
113782  gdb_113783                CCC1CC1C1(C)CO1       2.90541    0.956760    0.916200   1.8707   85.63 -0.2519  0.0810  0.3329  1451.2022  0.203897 -388.262670 -388.252628 -388.251683 -388.298217  37.623 -2146.139138 -2160.279426 -2173.319691 -1992.448379
113783  gdb_113784                CCC1CC1C1(O)CC1       3.26100    0.941350    0.875800   1.3308   86.99 -0.2415  0.0746  0.3162  1478.4930  0.204586 -388.263079 -388.253168 -388.252224 -388.298037  37.933 -2146.395790 -2160.618281 -2173.659173 -1992.335427
113784  gdb_113785                CCC1CN1C1(C)CC1       2.52137    1.205860    0.976000   1.0673   90.28 -0.2095  0.0830  0.2925  1364.2618  0.215924 -368.364846 -368.354828 -368.353884 -368.399415  38.639 -2197.984559 -2213.028460 -2226.662348 -2036.942532
113785  gdb_113786                CCC1NC1C1(C)CN1       2.81573    1.051150    0.996590   2.6965   86.01 -0.2304  0.0688  0.2992  1376.7862  0.205925 -384.429955 -384.420061 -384.419117 -384.464808  37.219 -2090.236872 -2104.469403 -2117.510295 -1935.750431
113786  gdb_113787                CCC1NC1C1(C)CO1       2.87280    1.020100    1.004970   2.6551   82.85 -0.2448  0.0719  0.3167  1376.1536  0.192864 -404.309465 -404.299629 -404.298685 -404.344383  36.628 -2026.899251 -2040.279625 -2052.727521 -1879.191162
113787  gdb_113788                CCC1NC1C1(O)CC1       3.31460    0.980250    0.927520   2.4833   83.47 -0.2271  0.0661  0.2932  1409.2070  0.193631 -404.312394 -404.302857 -404.301913 -404.346903  36.633 -2028.737225 -2042.305224 -2054.753120 -1880.772485
113788  gdb_113789                CCC1OC1C1(C)CC1       2.84905    1.033690    0.963980   1.5697   85.75 -0.2524  0.0868  0.3392  1402.1402  0.203946 -388.264376 -388.254343 -388.253399 -388.299778  37.594 -2147.209669 -2161.355604 -2174.396496 -1993.427921
113789  gdb_113790                CCC1OC1C1(C)CN1       2.50912    1.206950    1.023170   1.8281   82.01 -0.2413  0.0771  0.3184  1305.7921  0.193026 -404.311907 -404.302060 -404.301116 -404.346716  36.580 -2028.431628 -2041.805099 -2054.252995 -1880.655141
113790  gdb_113791                CCC1OC1C1(C)CO1       2.99426    1.000850    0.962840   2.3658   78.31 -0.2633  0.0765  0.3397  1370.8106  0.179625 -424.190657 -424.180743 -424.179799 -424.226432  36.096 -1964.617100 -1977.059976 -1988.914876 -1824.184351
113791  gdb_113792                CCC1OC1C1(O)CC1       3.45374    0.983710    0.928550   1.4174   79.79 -0.2406  0.0839  0.3244  1389.4785  0.180658 -424.194604 -424.185059 -424.184114 -424.229190  36.123 -1967.093878 -1979.768305 -1991.622577 -1825.915021
113792  gdb_113793                CCN1CC1C1(C)CC1       2.89695    1.009940    0.963340   1.2385   90.24 -0.2175  0.0857  0.3032  1422.7334  0.216281 -368.370279 -368.360235 -368.359290 -368.405346  38.256 -2201.393816 -2216.421401 -2230.054662 -2040.664288
113793  gdb_113794                CCN1CC1C1(C)CN1       2.93883    1.004970    0.960590   0.8630   86.60 -0.2238  0.0784  0.3021  1402.0680  0.204894 -384.412359 -384.402407 -384.401462 -384.447593  37.389 -2079.195223 -2093.391359 -2106.431624 -1924.947863
113794  gdb_113795                CCN1CC1C1(C)CO1       2.98124    1.001120    0.957700   2.0322   82.76 -0.2275  0.0799  0.3074  1386.6026  0.192002 -404.296360 -404.286486 -404.285541 -404.331538  36.714 -2018.675745 -2032.032274 -2044.479543 -1871.130809
113795  gdb_113796                CCN1CC1C1(O)CC1       3.11140    1.025430    0.969600   1.6133   83.64 -0.2153  0.0736  0.2889  1370.1933  0.192732 -404.299201 -404.289501 -404.288557 -404.333868  36.980 -2020.458498 -2033.924214 -2046.372110 -1872.592905
113796  gdb_113797                COC1CC1C1(C)CC1       2.93271    1.140480    0.944310   1.2571   86.67 -0.2411  0.0848  0.3259  1363.7555  0.204242 -388.251568 -388.241639 -388.240695 -388.286482  37.453 -2139.172533 -2153.383730 -2166.424622 -1985.084561
113797  gdb_113798                COC1CC1C1(C)CO1       2.93985    1.114310    0.936110   2.7758   79.34 -0.2458  0.0807  0.3266  1344.9287  0.179976 -424.176875 -424.167058 -424.166114 -424.212482  35.947 -1955.968771 -1968.472515 -1980.327415 -1815.430600
113798  gdb_113799                COC1CC1C1(O)CC1       3.24919    1.080680    0.985580   2.3535   80.22 -0.2321  0.0746  0.3067  1315.9741  0.181030 -424.182383 -424.173045 -424.172100 -424.216464  35.786 -1959.425090 -1972.229412 -1984.083684 -1817.929341
113799  gdb_113800                OCC1CC1C1(O)CC1       3.33069    0.939650    0.873050   1.9046   79.82 -0.2474  0.0695  0.3170  1417.4786  0.180965 -424.182281 -424.172508 -424.171564 -424.217270  36.761 -1959.361084 -1971.892439 -1983.747339 -1818.435113
113800  gdb_113801                OCC1NC1C1(O)CC1       3.40690    0.973980    0.923330   2.7987   75.90 -0.2360  0.0603  0.2963  1352.0911  0.170502 -440.233546 -440.224306 -440.223361 -440.267862  35.240 -1842.926162 -1854.902799 -1866.164075 -1707.955251
113801  gdb_113802                OCC1OC1C1(O)CC1       3.54632    0.969340    0.916220   1.7771   72.33 -0.2502  0.0683  0.3185  1341.9140  0.157432 -460.114598 -460.105344 -460.104400 -460.148961  34.758 -1780.556160 -1791.635459 -1802.304367 -1652.352306
113802  gdb_113803                  CC1CC1C1CC1CO       3.82066    0.782910    0.700900   1.3587   87.57 -0.2441  0.0790  0.3230  1680.6271  0.204756 -388.256879 -388.246674 -388.245730 -388.292936  37.703 -2142.505234 -2156.543238 -2169.584130 -1989.134504
113803  gdb_113804                  CC1CC1C1NC1CO       3.93642    0.790350    0.717340   2.3622   83.75 -0.2412  0.0699  0.3111  1641.0475  0.194131 -404.303296 -404.293453 -404.292509 -404.339097  36.409 -2023.028148 -2036.404129 -2048.852026 -1875.874150
113804  gdb_113805                  CC1CC1C1OC1CO       3.99147    0.794150    0.725830   2.2720   80.25 -0.2597  0.0774  0.3371  1617.0220  0.181121 -424.186518 -424.176695 -424.175751 -424.222432  35.820 -1962.019840 -1974.519819 -1986.374719 -1821.674315
113805  gdb_113806                  CC1CC1N1CC1CO       2.81892    1.087710    0.868870   1.6558   84.00 -0.2321  0.0738  0.3059  1404.5314  0.193210 -404.296103 -404.286345 -404.285400 -404.331205  36.520 -2018.514475 -2031.943795 -2044.391064 -1870.921849
113806  gdb_113807                  CC1CN1C1CC1CO       3.83174    0.842170    0.754670   1.7049   84.44 -0.2229  0.0828  0.3057  1574.1850  0.192742 -404.293981 -404.283956 -404.283012 -404.329705  36.801 -2017.182901 -2030.444676 -2042.892573 -1869.980585
113807  gdb_113808                  CC1NC1C1NC1CO       4.09935    0.786590    0.716140   1.9519   80.28 -0.2418  0.0658  0.3075  1623.2406  0.182828 -420.346442 -420.336723 -420.335779 -420.382225  35.565 -1901.498480 -1914.063092 -1925.917992 -1760.710560
113808  gdb_113809                  CC1NC1C1OC1CO       2.90261    0.981250    0.899720   3.1909   75.44 -0.2523  0.0624  0.3147  1389.7552  0.169808 -440.227708 -440.218084 -440.217140 -440.263212  34.941 -1839.262764 -1850.998438 -1862.260342 -1705.037334
113809  gdb_113810                  CC1OC1C1CC1CO       3.92314    0.801300    0.719330   1.0541   80.60 -0.2533  0.0751  0.3284  1614.8687  0.180714 -424.185367 -424.175385 -424.174441 -424.221379  36.084 -1961.297577 -1973.697783 -1985.552683 -1821.013548
113810  gdb_113811                  CC1OC1C1NC1CO       3.00162    0.976120    0.890590   3.5862   75.55 -0.2486  0.0616  0.3102  1393.4598  0.169853 -440.229116 -440.219499 -440.218555 -440.265212  34.864 -1840.146297 -1851.886363 -1863.148267 -1706.292352
113811  gdb_113812                  CC1OC1C1OC1CO       2.88196    1.020610    0.920850   3.0288   71.63 -0.2621  0.0705  0.3326  1345.5395  0.156866 -460.111160 -460.101606 -460.100662 -460.146631  34.247 -1778.398784 -1789.289830 -1799.958738 -1650.890210
113812  gdb_113813                  CCC1CC1C1CC1C       3.75026    0.783300    0.701660   0.0555   94.76 -0.2393  0.0884  0.3277  1749.9871  0.228199 -352.337508 -352.327093 -352.326148 -352.373729  38.980 -2329.433890 -2345.117850 -2359.344106 -2163.051133
113813  gdb_113814                  CCC1CC1C1CC1O       3.79300    0.800500    0.715050   1.4160   87.39 -0.2395  0.0808  0.3203  1666.8588  0.204727 -388.260172 -388.250147 -388.249203 -388.295700  37.639 -2144.571621 -2158.722576 -2171.763468 -1990.868939
113814  gdb_113815                  CCC1CC1C1CN1C       3.87379    0.797620    0.717400   1.3321   91.58 -0.2156  0.0857  0.3013  1697.3393  0.216541 -368.369375 -368.359142 -368.358198 -368.405370  37.941 -2200.826548 -2215.735534 -2229.369422 -2040.679348
113815  gdb_113816                  CCC1CC1C1OC1C       3.91056    0.792870    0.712580   1.7035   87.85 -0.2504  0.0865  0.3369  1695.1529  0.204128 -388.266014 -388.255811 -388.254867 -388.302156  37.383 -2148.237528 -2162.276787 -2175.317679 -1994.920137
113816  gdb_113817                  CCC1CC1N1CC1C       3.76163    0.842660    0.754700   1.2281   91.77 -0.2212  0.0887  0.3099  1641.5428  0.216173 -368.374408 -368.364194 -368.363250 -368.410212  38.061 -2203.984800 -2218.905709 -2232.539598 -2043.717747
113817  gdb_113818                  CCC1CN1C1CC1C       3.82936    0.840810    0.747800   1.2123   91.80 -0.2208  0.0887  0.3094  1647.3399  0.216219 -368.374259 -368.364029 -368.363085 -368.410022  38.065 -2203.891302 -2218.802171 -2232.436059 -2043.598520
113818  gdb_113819                  CCC1CN1C1CC1O       3.77690    0.873900    0.774830   3.1142   84.06 -0.2226  0.0813  0.3039  1547.3050  0.192977 -404.298219 -404.288551 -404.287606 -404.333347  36.335 -2019.842284 -2033.328080 -2045.775349 -1872.265973
113819  gdb_113820                  CCC1NC1C1CN1C       4.04221    0.799030    0.723130   2.3895   88.28 -0.2185  0.0717  0.2902  1672.9675  0.205259 -384.412498 -384.402419 -384.401475 -384.448453  37.057 -2079.282447 -2093.398889 -2106.439781 -1925.487521
113820  gdb_113821                  CCC1NC1C1NC1C       4.06358    0.780720    0.706710   0.0817   87.95 -0.2347  0.0729  0.3076  1707.1850  0.205740 -384.424856 -384.414722 -384.413777 -384.460987  37.225 -2087.037203 -2101.119133 -2114.159397 -1933.352719
113821  gdb_113822                  CCC1NC1C1OC1C       4.14854    0.786620    0.712880   1.7283   84.40 -0.2475  0.0708  0.3183  1678.8922  0.192885 -404.308581 -404.298528 -404.297584 -404.344642  36.510 -2026.344533 -2039.588738 -2052.036634 -1879.353687
113822  gdb_113823                  CCC1OC1C1CC1C       3.92540    0.794620    0.724800   1.6809   87.87 -0.2504  0.0870  0.3374  1687.3087  0.204277 -388.265992 -388.255831 -388.254887 -388.302017  37.319 -2148.223723 -2162.289337 -2175.330230 -1994.832913
113823  gdb_113824                  CCC1OC1C1CC1O       4.09072    0.804810    0.729600   3.0419   80.43 -0.2494  0.0752  0.3246  1616.6259  0.180695 -424.187998 -424.178195 -424.177250 -424.223563  36.020 -1962.948553 -1975.461083 -1987.315355 -1822.384027
113824  gdb_113825                  CCC1OC1C1CN1C       4.08804    0.809650    0.739330   2.1672   84.79 -0.2273  0.0829  0.3102  1636.5664  0.192480 -404.296417 -404.286428 -404.285484 -404.332189  36.330 -2018.711513 -2031.995879 -2044.443775 -1871.539317
113825  gdb_113826                  CCC1OC1C1NC1C       4.09760    0.789180    0.721740   1.7287   84.40 -0.2478  0.0712  0.3191  1671.6896  0.192905 -404.308424 -404.298364 -404.297419 -404.344571  36.502 -2026.246014 -2039.485826 -2051.933095 -1879.309134
113826  gdb_113827                  CCC1OC1C1OC1C       2.88111    1.004380    0.911480   2.3869   79.16 -0.2581  0.0780  0.3362  1416.2263  0.179999 -424.190295 -424.180390 -424.179446 -424.226246  35.699 -1964.389942 -1976.838465 -1988.693365 -1824.067634
113827  gdb_113828                  CCN1CC1C1CC1C       3.84786    0.820770    0.731420   1.3052   91.78 -0.2156  0.0859  0.3015  1672.7404  0.216418 -368.372430 -368.362211 -368.361267 -368.408369  38.016 -2202.743588 -2217.661359 -2231.295247 -2042.561248
113828  gdb_113829                  CCN1CC1C1CC1O       3.89645    0.837780    0.745900   2.2121   84.40 -0.2142  0.0763  0.2905  1591.8797  0.192881 -404.294995 -404.285127 -404.284183 -404.330387  36.706 -2017.819195 -2031.179490 -2043.627386 -1870.408546
113829  gdb_113830                  CCN1CC1C1CN1C       3.99771    0.833130    0.742760   0.0696   88.69 -0.2109  0.0915  0.3024  1627.7477  0.204568 -384.403133 -384.393040 -384.392096 -384.438928  37.065 -2073.405825 -2087.513483 -2100.554375 -1919.510498
113830  gdb_113831                  CCN1CC1C1NC1C       3.99603    0.816520    0.730220   2.3868   88.51 -0.2183  0.0722  0.2905  1656.5974  0.205024 -384.415422 -384.405306 -384.404362 -384.451343  37.201 -2081.117283 -2095.210508 -2108.251400 -1927.301022
113831  gdb_113832                  CCN1CC1C1OC1C       4.02106    0.827210    0.741650   2.1651   85.00 -0.2272  0.0843  0.3114  1623.2681  0.192285 -404.299456 -404.289450 -404.288506 -404.335326  36.439 -2020.618513 -2033.892211 -2046.340107 -1873.507813
113832  gdb_113833                  CN1CC1C1CC1CO       2.18302    1.297380    1.029270   2.4604   82.89 -0.2134  0.0674  0.2808  1282.3121  0.193875 -404.289118 -404.279521 -404.278576 -404.323735  36.234 -2014.131325 -2027.661674 -2040.108943 -1866.234356
113833  gdb_113834                  CN1CC1C1NC1CO       4.08837    0.802620    0.729200   2.5514   80.65 -0.2251  0.0655  0.2906  1594.6003  0.182355 -420.333952 -420.324294 -420.323350 -420.369466  35.422 -1893.660892 -1906.263783 -1918.118683 -1752.704173
113834  gdb_113835                  CN1CC1C1OC1CO       4.17486    0.806740    0.737340   2.0237   77.21 -0.2334  0.0736  0.3069  1570.5937  0.169296 -440.216690 -440.207037 -440.206093 -440.252299  34.845 -1832.348870 -1844.066346 -1855.328250 -1698.189329
113835  gdb_113836                  COC1CC1C1CC1C       2.99104    0.990770    0.814740   1.0041   87.36 -0.2284  0.0854  0.3138  1501.6275  0.204376 -388.251658 -388.241612 -388.240668 -388.287098  37.237 -2139.229009 -2153.366787 -2166.407679 -1985.471106
113836  gdb_113837                  COC1CC1C1CC1O       3.84521    0.853540    0.760470   2.1166   80.60 -0.2371  0.0823  0.3194  1548.4219  0.180724 -424.174705 -424.164951 -424.164007 -424.210083  35.935 -1954.607076 -1967.150354 -1979.005254 -1813.925206
113837  gdb_113838                  COC1CC1C1CN1C       2.53418    1.193930    1.015080   2.6657   83.50 -0.2121  0.0813  0.2933  1307.8642  0.193021 -404.281281 -404.271495 -404.270550 -404.316182  36.096 -2009.213537 -2022.625287 -2035.072555 -1861.494781
113838  gdb_113839                  COC1CC1C1OC1C       2.97682    1.040420    0.848200   1.4179   80.42 -0.2402  0.0830  0.3231  1425.7510  0.180320 -424.180724 -424.170901 -424.169957 -424.216096  35.673 -1958.384053 -1970.884032 -1982.738932 -1817.698418
113839  gdb_113840                  COC1CC1N1CC1C       2.48596    1.245910    1.043520   1.7705   83.93 -0.2052  0.0827  0.2880  1285.2591  0.192623 -404.281899 -404.272150 -404.271206 -404.316467  36.351 -2009.601338 -2023.036305 -2035.484201 -1861.673621
113840  gdb_113841                  OCC1CC1C1CC1O       2.08398    1.515530    1.108090   3.1127   78.66 -0.2147  0.0559  0.2707  1186.3730  0.182624 -424.182138 -424.173027 -424.172083 -424.215668  35.483 -1959.271351 -1972.218116 -1984.073016 -1817.429844
113841  gdb_113842                  OCC1CN1C1CC1O       3.15342    1.061840    0.923340   3.9303   76.66 -0.2190  0.0594  0.2785  1316.9491  0.169637 -440.218234 -440.208854 -440.207910 -440.252805  35.027 -1833.317744 -1845.206530 -1856.468434 -1698.506848
113842  gdb_113843                  OCC1NC1C1CC1O       4.02918    0.807580    0.730820   3.0099   76.38 -0.2407  0.0745  0.3152  1558.6754  0.170589 -440.226532 -440.217057 -440.216113 -440.261881  35.070 -1838.524814 -1850.353986 -1861.615890 -1704.202120
113843  gdb_113844                  OCC1OC1C1CC1O       4.16806    0.804600    0.731350   3.5432   72.87 -0.2574  0.0699  0.3272  1545.9139  0.157649 -460.108594 -460.099172 -460.098228 -460.143819  34.462 -1776.788596 -1787.762473 -1798.431381 -1649.125655
113844  gdb_113845                  CCC1CC1C1CCC1       3.47448    0.820460    0.729000   0.0914   94.24 -0.2566  0.0870  0.3435  1696.2266  0.229460 -352.339285 -352.329449 -352.328504 -352.374684  37.221 -2330.548973 -2346.596261 -2360.822517 -2163.650404
113845  gdb_113846                  CCC1CC1C1CCO1       3.35716    0.967580    0.862850   1.6862   86.45 -0.2456  0.0800  0.3256  1470.9362  0.205801 -388.262940 -388.253351 -388.252407 -388.298155  35.386 -2146.308566 -2160.733115 -2173.774007 -1992.409473
113846  gdb_113847                  CCC1CC1C1COC1       3.71975    0.804800    0.720540   2.0259   86.30 -0.2408  0.0834  0.3242  1655.0305  0.205658 -388.257324 -388.247609 -388.246665 -388.293066  35.424 -2142.784475 -2157.129958 -2170.170851 -1989.216080
113847  gdb_113848                  CCC1CN1C1CCC1       3.56202    0.873810    0.766960   1.1829   91.18 -0.2191  0.0835  0.3026  1609.0699  0.217491 -368.375490 -368.365821 -368.364877 -368.410655  36.377 -2204.663765 -2219.926667 -2233.560555 -2043.995733
113848  gdb_113849                  CCC1CN1C1COC1       3.79183    0.860870    0.760350   2.8525   83.32 -0.2303  0.0779  0.3082  1565.5598  0.193576 -404.292214 -404.282621 -404.281677 -404.328061  34.601 -2016.074093 -2029.606952 -2042.054848 -1868.948960
113849  gdb_113850                  CCC1NC1C1CCO1       3.23642    1.031310    0.914440   2.2510   82.93 -0.2397  0.0707  0.3105  1398.0743  0.194588 -404.304763 -404.295324 -404.294380 -404.340024  34.454 -2023.948703 -2037.578199 -2050.026095 -1876.455850
113850  gdb_113851                  CCC1OC1C1CCC1       3.82944    0.805740    0.743840   1.7369   87.21 -0.2546  0.0841  0.3387  1654.6889  0.205345 -388.266797 -388.257138 -388.256193 -388.302372  35.651 -2148.728868 -2163.109492 -2176.149756 -1995.055679
113851  gdb_113852                  CCC1OC1C1CCO1       3.22451    1.060440    0.937600   1.6047   79.21 -0.2478  0.0743  0.3221  1359.4961  0.181763 -424.188634 -424.179262 -424.178318 -424.223955  33.720 -1963.347649 -1976.130635 -1987.985535 -1822.630011
113852  gdb_113853                  CCC1OC1C1COC1       4.21320    0.791200    0.736370   2.1143   79.35 -0.2487  0.0797  0.3283  1609.9505  0.181542 -424.184005 -424.174445 -424.173501 -424.220275  33.809 -1960.442910 -1973.107924 -1984.962824 -1820.320778
113853  gdb_113854                  CCN1CC1C1CCC1       3.64824    0.852070    0.753470   1.1863   91.29 -0.2193  0.0828  0.3022  1628.7119  0.217619 -368.373781 -368.364136 -368.363192 -368.408862  36.286 -2203.591352 -2218.869314 -2232.503202 -2042.870610
113854  gdb_113855                  CCN1CC1C1CCO1       3.57792    0.978590    0.886680   2.1251   83.24 -0.2174  0.0763  0.2937  1424.8420  0.193924 -404.296432 -404.286980 -404.286036 -404.331614  34.466 -2018.720926 -2032.342264 -2044.790160 -1871.178500
113855  gdb_113856                  CCN1CC1C1COC1       3.89667    0.838140    0.746520   1.7768   83.39 -0.2286  0.0773  0.3059  1585.2883  0.193724 -404.291234 -404.281673 -404.280728 -404.326898  34.506 -2015.459134 -2029.012073 -2041.459342 -1868.219167
113856  gdb_113857                  COC1CC1C1CCC1       2.77557    1.050560    0.844450   1.0174   87.12 -0.2356  0.0811  0.3167  1458.0582  0.205480 -388.253085 -388.243570 -388.242626 -388.287947  35.566 -2140.124465 -2154.595450 -2167.636342 -1986.003862
113857  gdb_113858                  COC1CC1C1CCO1       3.74430    0.895330    0.805920   1.7274   80.38 -0.2355  0.0864  0.3219  1501.3429  0.181598 -424.176241 -424.166817 -424.165873 -424.211655  33.881 -1955.570930 -1968.321285 -1980.176186 -1814.911650
113858  gdb_113859                  COC1CC1C1COC1       2.89928    1.039160    0.840170   1.8856   79.20 -0.2409  0.0705  0.3114  1410.9132  0.181705 -424.171091 -424.161694 -424.160750 -424.206417  33.730 -1952.339259 -1965.106557 -1976.961457 -1811.624758
113859  gdb_113860                  OCC1CC1C1CCC1       3.55296    0.819320    0.727740   1.3252   87.10 -0.2560  0.0780  0.3340  1629.7089  0.206007 -388.258649 -388.249026 -388.248082 -388.293865  35.952 -2143.615925 -2158.019139 -2171.060031 -1989.717460
113860  gdb_113861                  OCC1CC1C1CCO1       3.42448    0.968410    0.861850   2.0693   79.30 -0.2484  0.0784  0.3267  1409.3850  0.182299 -424.182655 -424.173231 -424.172286 -424.217815  34.175 -1959.595773 -1972.346128 -1984.200401 -1818.777106
113861  gdb_113862                  OCC1CC1C1COC1       3.81146    0.802570    0.718910   1.5332   79.24 -0.2433  0.0726  0.3159  1588.8738  0.182233 -424.176430 -424.166944 -424.166000 -424.211970  34.131 -1955.689529 -1968.400979 -1980.255879 -1815.109316
113862  gdb_113863                  OCC1CN1C1CCC1       2.90811    1.057200    0.948280   2.1856   83.81 -0.2160  0.0630  0.2789  1363.5946  0.194217 -404.295133 -404.285756 -404.284812 -404.329781  35.035 -2017.905792 -2031.574193 -2044.022089 -1870.028276
113863  gdb_113864                  OCC1CN1C1COC1       3.07846    1.035920    0.938290   3.6340   76.03 -0.2269  0.0566  0.2835  1323.6041  0.170398 -440.212224 -440.202979 -440.202035 -440.247247  33.215 -1829.546415 -1841.519914 -1852.781818 -1695.019153
113864  gdb_113865                  OCC1NC1C1CCC1       3.75713    0.813480    0.743580   2.2023   83.25 -0.2448  0.0717  0.3165  1598.2001  0.195300 -404.304782 -404.295469 -404.294524 -404.340106  34.691 -2023.960626 -2037.669188 -2050.116456 -1876.507306
113865  gdb_113866                  OCC1NC1C1CCO1       3.26423    1.037380    0.920560   3.4853   75.35 -0.2429  0.0650  0.3078  1332.4052  0.171650 -440.226625 -440.217550 -440.216606 -440.261544  32.934 -1838.583172 -1850.663348 -1861.925252 -1703.990649
113866  gdb_113867                  OCC1NC1C1COC1       4.09150    0.798260    0.733630   1.4691   75.41 -0.2484  0.0649  0.3133  1555.5951  0.171397 -440.222191 -440.212928 -440.211984 -440.258428  32.904 -1835.800797 -1847.763001 -1859.024905 -1702.035331
113867  gdb_113868                  OCC1OC1C1CCC1       3.91583    0.805100    0.744940   2.1625   79.64 -0.2600  0.0781  0.3381  1585.8610  0.182347 -424.187185 -424.177920 -424.176976 -424.222411  34.081 -1962.438389 -1975.288518 -1987.143418 -1821.661137
113868  gdb_113869                  OCC1OC1C1CCO1       3.30444    1.051970    0.931120   2.8834   71.76 -0.2529  0.0679  0.3207  1306.5920  0.158580 -460.109413 -460.100352 -460.099408 -460.144474  32.322 -1777.302526 -1788.502934 -1799.171842 -1649.536673
113869  gdb_113870                  OCC1OC1C1COC1       4.31995    0.789250    0.734940   0.5421   71.87 -0.2538  0.0708  0.3246  1543.2904  0.158402 -460.104035 -460.094819 -460.093875 -460.140171  32.302 -1773.927782 -1785.030927 -1795.699835 -1646.836502
113870  gdb_113871                   CC#CCC1CC1CO       5.70349    0.552740    0.534140   1.2267   88.94 -0.2409  0.0606  0.3015  2104.6096  0.180220 -387.045957 -387.035027 -387.034083 -387.084139  37.737 -2010.492400 -2022.298355 -2034.153255 -1871.826089
113871  gdb_113872                   CC#CCC1NC1CO       5.51359    0.566220    0.554360   2.3125   85.10 -0.2419  0.0580  0.2999  2040.0129  0.169508 -403.092283 -403.081706 -403.080761 -403.130388  36.482 -1890.958211 -1902.096496 -1913.357772 -1758.620955
113872  gdb_113873                   CC#CCC1OC1CO       5.52761    0.572420    0.562680   2.0433   81.53 -0.2486  0.0514  0.3000  2006.3145  0.156358 -422.974067 -422.963487 -422.962543 -423.012580  35.927 -1829.047545 -1839.295395 -1849.964303 -1703.703878
113873  gdb_113874                   CC#CCN1CC1CO       2.59634    1.022580    0.886140   1.5401   83.98 -0.2205  0.0467  0.2672  1423.7309  0.168597 -403.075418 -403.064913 -403.063969 -403.112298  36.646 -1880.375272 -1891.558737 -1902.820641 -1747.269318
113874  gdb_113875                   CCC1CC1CC#CC       5.47391    0.556430    0.538270   0.1134   96.13 -0.2383  0.0645  0.3028  2170.8293  0.203603 -351.126934 -351.115765 -351.114821 -351.165778  39.026 -2197.639429 -2211.073142 -2224.114034 -2046.273591
113875  gdb_113876                   CCC1CN1CC#CC       2.10533    0.998390    0.785290   1.6942   90.97 -0.2205  0.0473  0.2678  1590.3250  0.191912 -367.158061 -367.147133 -367.146189 -367.196423  38.081 -2068.567731 -2081.263493 -2093.711389 -1923.276807
113876  gdb_113877                   CCC1OC1CC#CC       5.42905    0.573100    0.562680   1.5509   89.21 -0.2431  0.0587  0.3018  2080.5640  0.179457 -387.053837 -387.042886 -387.041942 -387.092766  37.451 -2015.437171 -2027.229948 -2039.084848 -1877.239609
113877  gdb_113878                   CCN1CC1CC#CC       2.60827    0.809350    0.664370   1.0484   91.96 -0.2226  0.0578  0.2804  1785.7991  0.191809 -367.161609 -367.150721 -367.149777 -367.199734  38.056 -2070.794133 -2083.514995 -2095.962891 -1925.354489
113878  gdb_113879                   COC1CC1CC#CC       5.04717    0.600280    0.582790   1.1647   89.04 -0.2366  0.0668  0.3034  1999.2402  0.179643 -387.041310 -387.030447 -387.029503 -387.079797  37.334 -2007.576366 -2019.424363 -2031.279263 -1869.101445
113879  gdb_113880                 CC(=O)CC1CC1CO       3.95018    0.696950    0.634160   1.8991   79.71 -0.2455 -0.0118  0.2337  1780.9982  0.179762 -424.228836 -424.218298 -424.217354 -424.266119  37.167 -1988.574766 -2000.626076 -2012.480976 -1849.088300
113880  gdb_113881                 CC(=O)CC1NC1CO       3.99445    0.716250    0.658580   1.5465   76.27 -0.2441 -0.0141  0.2300  1721.7046  0.168884 -440.273897 -440.263649 -440.262704 -440.310899  36.004 -1868.246778 -1879.590885 -1890.852162 -1734.961356
113881  gdb_113882                 CC(=O)CC1OC1CO       4.10062    0.716640    0.661570   2.9224   72.81 -0.2530 -0.0190  0.2340  1702.8129  0.155778 -460.154728 -460.144499 -460.143555 -460.191849  35.454 -1805.738096 -1816.205574 -1826.874482 -1679.264912
113882  gdb_113883                 CC(=O)CN1CC1CO       2.71792    1.193740    1.023890   1.9798   77.06 -0.2207 -0.0295  0.1912  1262.5604  0.168826 -440.256843 -440.247136 -440.246191 -440.291888  35.498 -1857.545239 -1869.228829 -1880.490106 -1723.031782
113883  gdb_113884                 CC(=O)NC1CC1CO       2.75923    0.960530    0.831710   3.0502   76.53 -0.2403  0.0288  0.2692  1459.9444  0.169154 -440.296889 -440.286437 -440.285493 -440.333811  36.576 -1882.674465 -1893.890560 -1905.152465 -1749.338842
113884  gdb_113885                 CC(=O)OC1CC1CO       3.70802    0.809990    0.708100   2.6975   73.65 -0.2639  0.0141  0.2780  1593.5236  0.156316 -460.174889 -460.164623 -460.163679 -460.212278  35.326 -1818.389305 -1828.833565 -1839.502473 -1692.084294
113885  gdb_113886                 CCC1CC1CC(C)=O       3.82180    0.699620    0.683070   2.7782   87.37 -0.2352 -0.0070  0.2283  1785.2361  0.203318 -388.305921 -388.295133 -388.294189 -388.343561  38.420 -2173.279530 -2186.951696 -2199.992588 -2020.902147
113886  gdb_113887                 CCC1CC1CC(N)=O       3.99338    0.718510    0.654450   3.8287   83.48 -0.2346  0.0389  0.2736  1764.7736  0.192996 -404.379008 -404.368371 -404.367427 -404.416036  38.158 -2070.538109 -2083.415849 -2095.863745 -1924.154065
113887  gdb_113888                 CCC1CC1NC(C)=O       2.70448    0.943550    0.823660   3.2715   83.76 -0.2377  0.0326  0.2704  1535.7739  0.192536 -404.377468 -404.366815 -404.365871 -404.414440  37.870 -2069.571745 -2082.439445 -2094.887341 -1923.152560
113888  gdb_113889                 CCC1CC1NC(N)=O       2.75373    0.954210    0.829730   3.3436   79.81 -0.2399  0.0550  0.2949  1491.6583  0.182558 -420.439358 -420.429291 -420.428347 -420.474949  37.114 -1959.804106 -1972.150345 -1984.005245 -1818.895705
113889  gdb_113890                 CCC1CC1OC(C)=O       2.86362    0.902450    0.823120   1.7860   80.14 -0.2629  0.0164  0.2793  1536.6044  0.179798 -424.256207 -424.245766 -424.244822 -424.293823  36.547 -2005.750315 -2017.862494 -2029.717394 -1866.472810
113890  gdb_113891                 CCC1CC1OC(N)=O       2.84122    0.939200    0.848190   2.2600   76.03 -0.2590  0.0560  0.3150  1470.2401  0.169825 -440.320253 -440.310314 -440.309370 -440.356284  36.040 -1897.335585 -1908.873593 -1920.135497 -1763.440852
113891  gdb_113892                 CCC1CN1CC(C)=O       4.01045    0.731990    0.677590   2.8972   84.13 -0.2304 -0.0075  0.2229  1745.8869  0.191176 -404.340166 -404.329506 -404.328562 -404.377480  37.624 -2046.164404 -2059.027711 -2071.475607 -1899.959828
113892  gdb_113893                 CCC1CN1CC(N)=O       4.19023    0.737590    0.675010   3.7475   80.63 -0.2296  0.0418  0.2714  1710.7515  0.181607 -420.415942 -420.405725 -420.404781 -420.452162  36.854 -1945.110355 -1957.362468 -1969.217368 -1804.596657
113893  gdb_113894                 CCC1NC1CC(C)=O       4.02145    0.706360    0.647340   2.0714   83.88 -0.2375 -0.0083  0.2292  1814.4730  0.191727 -404.352356 -404.341648 -404.340704 -404.389924  37.699 -2053.813739 -2066.646926 -2079.094822 -1907.768550
113894  gdb_113895                 CCC1NC1CC(N)=O       3.99409    0.748670    0.723850   4.1366   80.33 -0.2324  0.0378  0.2703  1651.6038  0.182632 -420.426196 -420.416167 -420.415223 -420.462331  36.539 -1951.544832 -1963.914917 -1975.769817 -1810.977796
113895  gdb_113896         CCC1[NH2+]C1CC([O-])=O       3.76308    0.787330    0.770970   6.0166   76.33 -0.2500  0.0261  0.2761  1567.1099  0.170985 -440.307048 -440.297649 -440.296704 -440.342387  34.219 -1889.049329 -1900.926191 -1912.187468 -1754.720359
113896  gdb_113897                 CCC1OC1CC(C)=O       4.01422    0.718170    0.662220   3.4287   80.29 -0.2477 -0.0136  0.2341  1772.4446  0.178943 -424.234454 -424.223874 -424.222930 -424.271816  36.959 -1992.100112 -2004.125067 -2015.979967 -1852.663219
113897  gdb_113898                 CCC1OC1CC(N)=O       4.01271    0.766860    0.739540   3.5729   76.58 -0.2400  0.0311  0.2712  1609.6589  0.169606 -440.309039 -440.299009 -440.298065 -440.345413  36.008 -1890.298699 -1901.779604 -1913.041508 -1756.619202
113898  gdb_113899                 CCN1CC1CC(C)=O       2.84296    0.917750    0.798700   3.4480   83.81 -0.2215 -0.0133  0.2082  1559.0595  0.191057 -404.341563 -404.330929 -404.329985 -404.379111  37.631 -2047.041035 -2059.920657 -2072.368553 -1900.983295
113899  gdb_113900                 CCN1CC1CC(N)=O       2.86458    0.932020    0.816250   2.8020   79.88 -0.2349  0.0333  0.2682  1489.1330  0.181510 -420.412998 -420.402790 -420.401846 -420.449151  37.039 -1943.262969 -1955.520729 -1967.375629 -1802.707228
113900  gdb_113901         C[NH2+]C1CC1CC([O-])=O       2.69627    1.156200    0.942090   6.4179   75.79 -0.2388  0.0350  0.2738  1301.5478  0.171524 -440.301576 -440.292442 -440.291498 -440.335788  33.794 -1885.615599 -1897.658752 -1908.920656 -1750.579428
113901  gdb_113902                 COC1CC1CC(C)=O       3.68923    0.777660    0.693930   2.2586   80.30 -0.2380 -0.0048  0.2333  1683.5025  0.178923 -424.222234 -424.211653 -424.210709 -424.259624  36.913 -1984.431952 -1996.456279 -2008.311179 -1845.012629
113902  gdb_113903                 COC1CC1CC(N)=O       3.83997    0.783370    0.708360   4.8765   76.82 -0.2336  0.0422  0.2758  1618.3944  0.169139 -440.292594 -440.282339 -440.281395 -440.328939  36.423 -1879.979313 -1891.319029 -1902.580933 -1746.281618
113903  gdb_113904                 COC1CC1NC(C)=O       2.71014    0.968220    0.806830   3.1207   78.87 -0.2255  0.0361  0.2616  1486.9574  0.168456 -440.290296 -440.279871 -440.278927 -440.327894  36.237 -1878.537298 -1889.770336 -1901.032240 -1745.625872
113904  gdb_113905                 COC1CC1NC(N)=O       3.62600    0.841770    0.727550   3.8934   74.84 -0.2279  0.0623  0.2903  1567.0705  0.158385 -456.352449 -456.342575 -456.341631 -456.388213  35.611 -1768.934693 -1779.624309 -1790.293217 -1641.249789
113905  gdb_113906                 COC1CC1OC(C)=O       2.78896    1.032320    0.920190   2.3798   73.43 -0.2506  0.0200  0.2706  1380.3332  0.155726 -460.165657 -460.155537 -460.154593 -460.202226  34.918 -1812.596142 -1823.132018 -1833.800926 -1685.776573
113906  gdb_113907                 COC1CC1OC(N)=O       2.86627    1.030860    0.921180   2.6944   69.58 -0.2482  0.0572  0.3053  1348.1857  0.145648 -476.229641 -476.219957 -476.219013 -476.265363  34.398 -1704.142507 -1714.062796 -1724.138708 -1583.168811
113907  gdb_113908                 NC(=O)CC1CC1CO       4.09326    0.715440    0.651790   2.6997   76.39 -0.2370  0.0364  0.2734  1697.8880  0.169596 -440.298121 -440.287719 -440.286775 -440.334902  36.856 -1883.447556 -1894.695027 -1905.956931 -1750.023455
113908  gdb_113909                 NC(=O)CC1NC1CO       4.04296    0.752430    0.724810   3.0487   72.70 -0.2387  0.0305  0.2692  1578.6148  0.159650 -456.346612 -456.336958 -456.336014 -456.382308  35.021 -1765.271923 -1776.099591 -1786.768499 -1637.544349
113909  gdb_113910                 NC(=O)CC1OC1CO       4.16089    0.757700    0.728350   2.0848   69.08 -0.2458  0.0239  0.2697  1557.3466  0.146435 -476.228260 -476.218568 -476.217624 -476.264208  34.593 -1703.275917 -1713.191186 -1723.267098 -1582.444039
113910  gdb_113911                 NC(=O)CN1CC1CO       3.16474    0.934230    0.798450   4.9209   73.03 -0.2290  0.0442  0.2732  1440.2515  0.158357 -456.335863 -456.326028 -456.325083 -456.371621  35.429 -1758.526829 -1769.240918 -1779.909198 -1630.838160
113911  gdb_113912                 NC(=O)NC1CC1CO       2.81308    0.966590    0.835000   3.5240   72.65 -0.2405  0.0521  0.2926  1420.1686  0.159159 -456.358775 -456.348896 -456.347952 -456.394313  35.854 -1772.904315 -1783.590794 -1794.259702 -1645.077594
113912  gdb_113913                 NC(=O)OC1CC1CO       3.86356    0.815690    0.716340   3.5395   69.56 -0.2613  0.0538  0.3150  1547.1945  0.146159 -476.238933 -476.229091 -476.228147 -476.275259  34.878 -1709.973320 -1719.794464 -1729.870376 -1589.378641
113913  gdb_113914         [NH3+]CC1CC1CC([O-])=O       2.61488    1.214120    0.996510   6.7048   75.02 -0.2374  0.0374  0.2747  1246.0875  0.172693 -440.302592 -440.293710 -440.292766 -440.336243  33.713 -1886.253148 -1898.454433 -1909.716337 -1750.864944
113914  gdb_113915         [NH3+]CC1CN1CC([O-])=O       2.66632    1.253540    1.022400   7.0813   72.64 -0.2290  0.0241  0.2531  1205.3685  0.160483 -456.332321 -456.323542 -456.322597 -456.365892  32.946 -1756.304192 -1767.680930 -1778.349211 -1627.243161
113915  gdb_113916         [NH3+]CC1NC1CC([O-])=O       2.49206    1.285330    0.994110   6.0722   71.98 -0.2415  0.0334  0.2749  1218.7735  0.161543 -456.351161 -456.342494 -456.341550 -456.384708  32.634 -1768.126462 -1779.573481 -1790.242389 -1639.050370
113916  gdb_113917         [NH3+]CC1OC1CC([O-])=O       2.52316    1.286020    0.996060   5.3030   68.18 -0.2481  0.0246  0.2727  1199.6754  0.148548 -476.232551 -476.223902 -476.222957 -476.266217  32.024 -1705.968558 -1716.538319 -1726.613604 -1583.704704
113917  gdb_113918                  CC(C)CC1CC1CO       3.41855    0.695020    0.635970   1.3313   90.05 -0.2567  0.0788  0.3354  1877.6161  0.227092 -389.479526 -389.468373 -389.467429 -389.516507  40.780 -2281.875610 -2297.095841 -2311.322725 -2115.713737
113918  gdb_113919                  CC(C)CC1NC1CO       3.41535    0.711640    0.670650   2.2567   86.32 -0.2455  0.0693  0.3148  1807.5794  0.216502 -405.526181 -405.515379 -405.514435 -405.563042  39.493 -2162.547871 -2177.099177 -2190.733065 -2002.688071
113919  gdb_113920                  CC(C)CC1OC1CO       3.47002    0.721640    0.691060   2.0153   82.78 -0.2615  0.0789  0.3404  1761.9404  0.203453 -425.409357 -425.398608 -425.397664 -425.446142  38.913 -2101.510698 -2115.206710 -2128.247602 -1948.340771
113920  gdb_113921                  CC(C)CN1CC1CO       2.75906    0.900340    0.802210   2.1465   86.84 -0.2164  0.0657  0.2820  1583.6243  0.215260 -405.514565 -405.503630 -405.502686 -405.551043  39.843 -2155.258727 -2169.726574 -2183.360462 -1995.158590
113921  gdb_113922                  CC(C)OC1CC1CO       3.19307    0.794220    0.723350   1.2642   83.53 -0.2356  0.0821  0.3177  1682.8163  0.202755 -425.402082 -425.391187 -425.390243 -425.438998  39.414 -2096.945570 -2110.549965 -2123.590857 -1943.857847
113922  gdb_113923                  CC(O)CC1CC1CO       3.56592    0.697440    0.642300   2.5209   82.94 -0.2529  0.0706  0.3235  1816.5147  0.203391 -425.405075 -425.394093 -425.393149 -425.442126  39.675 -2098.823705 -2112.373507 -2125.414399 -1945.820695
113923  gdb_113924                  CC(O)CC1NC1CO       3.33747    0.764730    0.754590   2.8140   79.42 -0.2470  0.0585  0.3055  1640.6129  0.193633 -441.456390 -441.446202 -441.445258 -441.492349  37.623 -1982.420158 -1995.579021 -2008.026917 -1835.109282
113924  gdb_113925                  CC(O)CC1OC1CO       3.26092    0.740400    0.675750   2.5759   75.30 -0.2583  0.0605  0.3187  1718.4791  0.180156 -461.334593 -461.324191 -461.323247 -461.370966  37.613 -1918.262383 -1930.398407 -1942.253307 -1777.948860
113925  gdb_113926                  CC(O)CN1CC1CO       2.54215    1.148210    0.986930   1.9450   79.14 -0.2191  0.0589  0.2780  1325.2327  0.193321 -441.440626 -441.430724 -441.429780 -441.475032  37.611 -1972.528106 -1985.866437 -1998.314333 -1824.242709
113926  gdb_113927                  CCC1CC1CC(C)C       3.34448    0.698410    0.638940   0.1644   97.16 -0.2602  0.0877  0.3479  1944.7725  0.250468 -353.560256 -353.548863 -353.547919 -353.597462  42.087 -2468.867645 -2485.715006 -2501.127882 -2289.732023
113927  gdb_113928                  CCC1CC1CC(C)O       3.64148    0.670630    0.621810   1.4264   90.31 -0.2549  0.0734  0.3283  1937.3266  0.226985 -389.487197 -389.476073 -389.475129 -389.524141  40.878 -2286.689232 -2301.927660 -2316.154544 -2120.504141
113928  gdb_113929                  CCC1CC1OC(C)C       2.72374    0.892550    0.782290   1.0710   90.49 -0.2289  0.0845  0.3134  1643.9254  0.226231 -389.482224 -389.471182 -389.470238 -389.518781  40.667 -2283.568629 -2298.858514 -2313.085398 -2117.140692
113929  gdb_113930                  CCC1CN1CC(C)O       3.82334    0.707640    0.657300   2.9539   87.72 -0.2346  0.0845  0.3190  1837.7452  0.215810 -405.525783 -405.515097 -405.514153 -405.562113  39.295 -2162.298123 -2176.922220 -2190.556108 -2002.105115
113930  gdb_113931                  CCC1OC1CC(C)C       3.49238    0.719350    0.657570   1.5508   90.53 -0.2560  0.0842  0.3402  1873.0119  0.226592 -389.488297 -389.477146 -389.476202 -389.525707  40.425 -2287.379492 -2302.600977 -2316.827861 -2121.486820
113931  gdb_113932                  CCC1OC1CC(C)O       3.78640    0.701870    0.648810   1.3507   83.49 -0.2524  0.0714  0.3238  1841.6353  0.202957 -425.415320 -425.404385 -425.403441 -425.452340  39.326 -2105.252534 -2118.831829 -2131.872721 -1952.230072
113932  gdb_113933                  CCN1CC1CC(C)C       2.82754    0.840500    0.732380   1.1266   94.01 -0.2198  0.0833  0.3031  1724.8405  0.238739 -369.594161 -369.583070 -369.582126 -369.630543  41.137 -2341.539166 -2357.686855 -2372.506735 -2168.263851
113933  gdb_113934                  CCN1CC1CC(C)O       2.74005    0.914570    0.778930   1.5924   86.93 -0.2259  0.0763  0.3022  1604.5842  0.215458 -405.522447 -405.511688 -405.510743 -405.558523  39.772 -2160.204753 -2174.783042 -2188.416302 -1999.852358
113934  gdb_113935                  COC1CC1CC(C)C       3.35641    0.746300    0.670840   1.0815   90.67 -0.2419  0.0846  0.3265  1823.9748  0.226662 -389.474440 -389.463388 -389.462444 -389.511201  40.346 -2278.684099 -2293.967709 -2308.194593 -2112.384174
113935  gdb_113936                  COC1CC1CC(C)O       2.90278    0.817650    0.725480   0.9397   83.32 -0.2350  0.0747  0.3097  1674.3147  0.203149 -425.400845 -425.390080 -425.389136 -425.437194  39.146 -2096.169342 -2109.855313 -2122.896205 -1942.725821
113936  gdb_113937                  COC1CC1OC(C)C       3.25272    0.829870    0.751280   1.6018   84.39 -0.2291  0.0813  0.3104  1658.8145  0.202043 -425.390333 -425.379496 -425.378551 -425.426988  39.061 -2089.572967 -2103.213758 -2116.254022 -1936.321464
113937  gdb_113938                  CCC1CC1CC1CC1       3.87779    0.691140    0.666760   0.1876   93.59 -0.2584  0.0897  0.3482  1856.2811  0.228694 -352.335314 -352.325085 -352.324141 -352.371503  38.240 -2328.057135 -2343.857812 -2358.084696 -2161.654298
113938  gdb_113939                  CCC1CC1CC1CO1       4.82472    0.654550    0.620510   1.6985   87.32 -0.2579  0.0924  0.3504  1882.7841  0.204762 -388.259165 -388.249173 -388.248229 -388.295224  36.486 -2143.939719 -2158.111383 -2171.152275 -1990.570245
113939  gdb_113940                  CCC1CC1CN1CC1       4.03074    0.715600    0.685900   0.9897   90.80 -0.2290  0.0867  0.3157  1785.5019  0.217015 -368.369202 -368.359199 -368.358255 -368.404962  37.144 -2200.717989 -2215.771302 -2229.405190 -2040.423325
113940  gdb_113941                  CCC1CC1OC1CC1       3.52297    0.805260    0.763800   0.9209   86.91 -0.2340  0.0835  0.3175  1647.9789  0.204244 -388.252882 -388.242974 -388.242030 -388.288738  36.845 -2139.997080 -2154.221454 -2167.262346 -1986.500221
113941  gdb_113942                  CCC1CN1CC1CN1       4.77685    0.745840    0.709220   2.8712   87.00 -0.2308  0.0852  0.3160  1698.6994  0.205990 -384.410755 -384.400917 -384.399973 -384.446526  36.125 -2078.188699 -2092.456371 -2105.497263 -1924.278311
113942  gdb_113943                  CCC1CN1CC1CO1       4.31630    0.706590    0.675680   2.1208   83.23 -0.2296  0.0851  0.3146  1753.6791  0.192902 -404.292102 -404.282286 -404.281342 -404.327942  35.548 -2016.003812 -2029.396736 -2041.844633 -1868.874287
113943  gdb_113944                  CCC1OC1CC1CC1       3.72254    0.743570    0.732350   1.6414   86.64 -0.2544  0.0956  0.3501  1717.4207  0.204649 -388.263567 -388.253584 -388.252640 -388.299656  36.631 -2146.702014 -2160.879325 -2173.920217 -1993.351364
113944  gdb_113945                  CCC1OC1CC1CO1       5.18854    0.672330    0.645860   2.4654   80.32 -0.2608  0.0881  0.3489  1799.5354  0.180671 -424.186693 -424.176916 -424.175971 -424.222766  34.903 -1962.129654 -1974.658499 -1986.512771 -1821.883903
113945  gdb_113946                  CCC1OC1CN1CC1       3.95543    0.759610    0.750040   1.7850   83.77 -0.2339  0.0908  0.3247  1659.7949  0.192801 -404.297228 -404.287399 -404.286455 -404.333227  35.610 -2019.220423 -2032.605190 -2045.053086 -1872.190672
113946  gdb_113947                  CCN1CC1CC1CC1       3.40539    0.783930    0.704740   1.1147   91.15 -0.2199  0.0868  0.3067  1732.4541  0.216955 -368.370422 -368.360457 -368.359513 -368.406085  37.247 -2201.483550 -2216.560708 -2230.194596 -2041.128017
113947  gdb_113948                  CCN1CC1CC1CO1       2.69450    1.018390    0.805090   2.5688   83.59 -0.2201  0.0933  0.3134  1494.7570  0.192913 -404.293512 -404.283782 -404.282838 -404.329036  35.545 -2016.888600 -2030.335490 -2042.783386 -1869.560782
113948  gdb_113949                  CCN1CC1CN1CC1       3.27507    0.852160    0.752440   1.8606   88.42 -0.2196  0.0882  0.3077  1627.2539  0.205137 -384.404122 -384.394320 -384.393376 -384.439769  36.166 -2074.026432 -2088.316694 -2101.357586 -1920.038233
113949  gdb_113950                  COC1CC1CC1CC1       3.65714    0.760980    0.731440   1.0347   86.78 -0.2411  0.0891  0.3302  1692.4209  0.204686 -388.249434 -388.239500 -388.238556 -388.285280  36.580 -2137.833429 -2152.041488 -2165.082380 -1984.330295
113950  gdb_113951                  COC1CC1CC1CO1       3.56463    0.795970    0.709790   1.2742   80.11 -0.2410  0.0843  0.3253  1634.4650  0.180834 -424.172935 -424.163297 -424.162353 -424.208473  34.773 -1953.496385 -1966.112454 -1977.967354 -1812.914917
113951  gdb_113952                  COC1CC1CN1CC1       3.86190    0.782310    0.747040   1.4816   83.89 -0.2272  0.0886  0.3158  1634.3594  0.192991 -404.283232 -404.273494 -404.272550 -404.318827  35.487 -2010.437807 -2023.879677 -2036.327573 -1863.154542
113952  gdb_113953                  COC1CC1OC1CC1       3.05583    0.992390    0.858780   1.4205   79.97 -0.2308  0.0759  0.3066  1438.4220  0.180187 -424.162757 -424.153108 -424.152163 -424.198619  35.208 -1947.109599 -1959.718765 -1971.573037 -1806.731443
113953  gdb_113954                  OCC1CC1CC1CC1       3.99019    0.687240    0.662390   1.3271   86.52 -0.2563  0.0783  0.3346  1792.4219  0.205241 -388.254618 -388.244597 -388.243653 -388.290669  36.964 -2141.086436 -2155.239901 -2168.280793 -1987.711941
113954  gdb_113955                  OCC1CC1CC1CO1       4.96129    0.651300    0.617870   2.5225   80.20 -0.2586  0.0755  0.3342  1814.0182  0.181315 -424.178292 -424.168513 -424.167569 -424.214218  35.202 -1956.857951 -1969.385541 -1981.240441 -1816.519956
113955  gdb_113956                  OCC1CC1CN1CC1       4.11353    0.710750    0.683130   1.6050   83.37 -0.2341  0.0790  0.3131  1719.5313  0.193788 -404.290513 -404.280808 -404.279864 -404.326004  35.763 -2015.006700 -2028.469278 -2040.917174 -1867.658174
113956  gdb_113957                  OCC1CC1OC1CC1       2.86729    1.021520    0.854020   2.7668   79.09 -0.2451  0.0738  0.3189  1423.4002  0.181576 -424.176617 -424.167236 -424.166292 -424.211826  35.035 -1955.806874 -1968.584212 -1980.439112 -1815.018954
113957  gdb_113958                  OCC1CN1CC1CC1       3.12348    0.913230    0.837590   2.1414   83.39 -0.2164  0.0656  0.2820  1491.2747  0.193462 -404.289975 -404.280203 -404.279259 -404.325360  35.999 -2014.669100 -2028.089635 -2040.537531 -1867.254058
113958  gdb_113959                  OCC1CN1CC1CN1       3.72652    0.888450    0.834000   3.2821   79.42 -0.2288  0.0615  0.2903  1457.3517  0.182824 -420.330810 -420.321369 -420.320425 -420.366195  34.647 -1891.689259 -1904.428319 -1916.283219 -1750.651591
113959  gdb_113960                  OCC1CN1CC1CO1       3.21476    0.899320    0.825810   2.6900   75.92 -0.2262  0.0616  0.2878  1456.2320  0.169490 -440.212126 -440.202574 -440.201630 -440.247585  34.253 -1829.484919 -1841.265773 -1852.527677 -1695.231251
113960  gdb_113961                  OCC1NC1CC1CC1       3.85021    0.718400    0.710020   2.2624   82.72 -0.2447  0.0727  0.3175  1703.1930  0.194511 -404.301674 -404.291983 -404.291039 -404.337619  35.727 -2022.010328 -2035.481691 -2047.929587 -1874.946691
113961  gdb_113962                  OCC1NC1CC1CO1       5.16979    0.665610    0.639170   1.0376   76.31 -0.2493  0.0713  0.3207  1754.5517  0.170576 -440.225256 -440.215800 -440.214856 -440.261063  33.986 -1837.724112 -1849.565207 -1860.827111 -1703.688818
113962  gdb_113963                  OCC1NC1CN1CC1       4.01911    0.742460    0.731660   1.2453   79.87 -0.2344  0.0723  0.3067  1634.8886  0.182874 -420.335681 -420.326218 -420.325274 -420.371159  34.645 -1894.745855 -1907.471110 -1919.326010 -1753.766546
113963  gdb_113964                  OCC1OC1CC1CC1       3.82353    0.739300    0.729880   2.0384   79.14 -0.2600  0.0784  0.3383  1654.7545  0.181515 -424.183996 -424.174356 -424.173411 -424.219901  35.123 -1960.437262 -1973.052076 -1984.906348 -1820.086089
113964  gdb_113965                  OCC1OC1CC1CO1       5.35937    0.667990    0.642780   2.0972   72.75 -0.2650  0.0736  0.3386  1733.2210  0.157528 -460.106851 -460.097429 -460.096484 -460.142681  33.394 -1775.694848 -1786.668725 -1797.337006 -1648.411550
113965  gdb_113966                  OCC1OC1CN1CC1       4.10134    0.750310    0.742170   1.5826   76.35 -0.2396  0.0759  0.3155  1605.0657  0.169801 -440.217453 -440.208013 -440.207069 -440.253040  34.055 -1832.827660 -1844.678795 -1855.940699 -1698.654313
113966  gdb_113967                   CCC1CC1OC=NC       4.10521    0.662280    0.621360   2.6622   88.41 -0.2446  0.0256  0.2702  1918.0552  0.191794 -404.332165 -404.321640 -404.320696 -404.368848  37.309 -2041.143705 -2054.091726 -2066.539622 -1894.543170
113967  gdb_113968                   CN=COC1CC1CO       3.16198    0.814350    0.696270   3.7065   80.54 -0.2546  0.0170  0.2716  1666.7449  0.168962 -440.255313 -440.245256 -440.244312 -440.291544  35.607 -1856.585150 -1868.049112 -1879.311016 -1722.815919
113968  gdb_113969                   COC1CC1OC=NC       3.43386    0.797450    0.698450   2.5719   81.35 -0.2461  0.0240  0.2701  1678.8073  0.167825 -440.241650 -440.231439 -440.230495 -440.277884  35.632 -1848.011495 -1859.378820 -1870.640725 -1714.244146
113969  gdb_113970                   CCC1CC1CCC#C       3.84730    0.628740    0.576750   0.8807   93.05 -0.2541  0.0590  0.3131  1991.1973  0.203682 -351.117185 -351.106530 -351.105586 -351.153836  38.910 -2191.521844 -2205.278097 -2218.318989 -2038.779879
113970  gdb_113971                   CCC1CC1CCC#N       3.89383    0.626150    0.576000   4.2807   87.95 -0.2812  0.0386  0.3199  1957.2540  0.193546 -367.226308 -367.216047 -367.215102 -367.262745  36.755 -2111.393337 -2124.507648 -2136.954917 -1964.894459
113971  gdb_113972                   CCC1CC1NCC#N       3.60028    0.687870    0.619870   4.3603   84.73 -0.2340  0.0248  0.2588  1827.7008  0.181914 -383.258208 -383.248057 -383.247112 -383.294585  36.243 -1982.806703 -1995.100860 -2006.955132 -1842.647548
113972  gdb_113973                   CCC1CC1OCC#C       3.36672    0.745160    0.657900   1.1328   86.28 -0.2486  0.0339  0.2825  1762.4876  0.179361 -387.029435 -387.019104 -387.018160 -387.065771  37.283 -2000.124697 -2012.306529 -2024.161429 -1860.300004
113973  gdb_113974                   CCC1CC1OCC#N       3.14812    0.845760    0.794030   3.1510   79.92 -0.2657  0.0116  0.2773  1541.9174  0.169318 -403.136205 -403.126328 -403.125384 -403.172230  35.178 -1918.519661 -1930.097202 -1941.359106 -1784.877187
113974  gdb_113975                   CCC1CN1CCC#C       4.04247    0.652780    0.595120   1.4769   89.94 -0.2274  0.0579  0.2853  1918.3089  0.191852 -367.151715 -367.141237 -367.140293 -367.188127  37.956 -2064.585559 -2077.563700 -2090.011596 -1918.070992
113975  gdb_113976                   CCC1CN1CCC#N       4.12435    0.647900    0.592480   4.2842   84.89 -0.2414  0.0371  0.2785  1889.3960  0.181694 -383.260530 -383.250442 -383.249498 -383.296720  35.822 -1984.263779 -1996.597469 -2008.452369 -1843.987280
113976  gdb_113977                   CCC1NC1CCC#N       4.01104    0.635960    0.591930   5.0957   84.74 -0.2594  0.0398  0.2991  1905.6629  0.182392 -383.270495 -383.260397 -383.259453 -383.306964  35.829 -1990.516906 -2002.844321 -2014.699221 -1850.415482
113977  gdb_113978                   CCC1OC1CCC#C       3.97843    0.650210    0.606430   1.7392   86.01 -0.2595  0.0561  0.3157  1892.5889  0.179688 -387.044760 -387.034356 -387.033412 -387.081377  37.261 -2009.741272 -2021.877296 -2033.732196 -1870.092909
113978  gdb_113979                   CCC1OC1CCC#N       3.97359    0.652200    0.609510   4.1898   80.91 -0.2758  0.0355  0.3113  1850.4651  0.169522 -403.153339 -403.143325 -403.142380 -403.189768  35.118 -1929.271400 -1940.762973 -1952.024249 -1795.882440
113979  gdb_113980                   CCN1CC1CCC#C       3.25065    0.735030    0.645340   0.7620   89.78 -0.2262  0.0547  0.2809  1789.8185  0.191886 -367.151050 -367.140676 -367.139732 -367.187189  37.944 -2064.168265 -2077.211667 -2089.659563 -1917.482389
113980  gdb_113981                   CCN1CC1CCC#N       3.25869    0.735290    0.644800   3.3223   84.66 -0.2375  0.0339  0.2715  1755.3760  0.181713 -383.259589 -383.249603 -383.248659 -383.295509  35.813 -1983.673293 -1996.070988 -2007.925889 -1843.227366
113981  gdb_113982                   COC1CC1CCC#C       3.70758    0.685150    0.621050   1.8215   86.24 -0.2460  0.0602  0.3062  1833.1690  0.179724 -387.031030 -387.020681 -387.019737 -387.067269  37.236 -2001.125573 -2013.296111 -2025.151011 -1861.240012
113982  gdb_113983                   COC1CC1CCC#N       3.11075    0.759020    0.654760   4.5296   80.76 -0.2529  0.0380  0.2908  1704.8196  0.169713 -403.139701 -403.129819 -403.128874 -403.175510  35.020 -1920.713433 -1932.287836 -1943.549113 -1786.935416
113983  gdb_113984                   COC1CC1NCC#N       2.94274    0.851700    0.712520   4.3952   77.61 -0.2332  0.0247  0.2579  1577.9069  0.158289 -419.172770 -419.163080 -419.162135 -419.208295  34.340 -1792.860356 -1803.666061 -1814.334342 -1665.281502
113984  gdb_113985                   COC1CC1OCC#C       3.28136    0.932250    0.848880   1.5865   77.98 -0.2344  0.0293  0.2637  1427.3214  0.155664 -422.938571 -422.928651 -422.927707 -422.974307  35.516 -1806.773486 -1817.435491 -1828.104399 -1679.687226
113985  gdb_113986                   COC1CC1OCC#N       3.28213    0.941770    0.861430   4.0564   73.22 -0.2485  0.0085  0.2570  1389.1324  0.145336 -439.045139 -439.035569 -439.034625 -439.080711  33.494 -1725.041694 -1735.034147 -1745.110059 -1604.229896
113986  gdb_113987                   OCC1CC1CCC#C       3.96518    0.624490    0.573210   0.9169   85.89 -0.2561  0.0570  0.3131  1927.2145  0.180254 -387.036382 -387.025947 -387.025003 -387.072830  37.625 -2004.484002 -2016.600573 -2028.455473 -1864.729590
113987  gdb_113988                   OCC1CC1CCC#N       4.01882    0.621790    0.572590   3.2402   80.83 -0.2695  0.0365  0.3060  1892.9995  0.170079 -403.145347 -403.135296 -403.134351 -403.181636  35.477 -1924.256349 -1935.724703 -1946.985979 -1790.779537
113988  gdb_113989                   OCC1CC1NCC#N       2.80431    0.841590    0.695140   4.4591   77.16 -0.2451  0.0144  0.2595  1595.3033  0.159205 -419.179767 -419.170153 -419.169208 -419.215595  34.386 -1797.251037 -1808.104433 -1818.772713 -1669.862317
113989  gdb_113990                   OCC1CC1OCC#C       3.04764    0.948730    0.854390   2.6691   76.95 -0.2541  0.0231  0.2772  1407.7802  0.156946 -422.952547 -422.942822 -422.941878 -422.988204  35.422 -1815.543552 -1826.327921 -1836.996829 -1688.407718
113990  gdb_113991                   OCC1CC1OCC#N       3.06547    0.949570    0.860880   2.7207   72.23 -0.2651  0.0023  0.2673  1376.9669  0.146534 -439.058586 -439.049179 -439.048234 -439.094098  33.487 -1733.479807 -1743.574545 -1753.649829 -1612.630359
113991  gdb_113992                   OCC1CN1CCC#C       3.16616    0.808650    0.706320   2.4480   82.55 -0.2242  0.0580  0.2822  1621.4783  0.168618 -403.071403 -403.061254 -403.060310 -403.107231  36.581 -1877.855823 -1889.262682 -1900.524586 -1744.089729
113992  gdb_113993                   OCC1CN1CCC#N       3.21037    0.805570    0.705410   4.7835   77.54 -0.2379  0.0403  0.2782  1590.1949  0.158494 -419.180750 -419.171019 -419.170075 -419.216323  34.409 -1797.867878 -1808.647855 -1819.316763 -1670.319144
113993  gdb_113994                   OCC1NC1CCC#C       4.03266    0.637700    0.595140   2.0986   82.16 -0.2492  0.0539  0.3030  1864.5953  0.169623 -403.082668 -403.072589 -403.071645 -403.118908  36.360 -1884.924712 -1896.375496 -1907.637400 -1751.417152
113994  gdb_113995                   OCC1NC1CCC#N       4.06567    0.636090    0.595300   4.4732   77.11 -0.2619  0.0344  0.2963  1828.9237  0.159371 -419.191304 -419.181585 -419.180640 -419.227455  34.260 -1804.490608 -1815.278115 -1825.946396 -1677.304574
113995  gdb_113996                   OCC1OC1CCC#C       4.10719    0.645030    0.603410   1.5332   78.45 -0.2628  0.0515  0.3144  1830.5004  0.156578 -422.964808 -422.954762 -422.953818 -423.001123  35.748 -1823.237440 -1833.820379 -1844.489287 -1696.514507
113996  gdb_113997                   OCC1OC1CCC#N       4.13080    0.644240    0.603930   3.1644   73.42 -0.2769  0.0306  0.3076  1794.0575  0.146356 -439.072853 -439.063188 -439.062244 -439.108945  33.642 -1742.432478 -1752.365318 -1762.441230 -1621.946985
113997  gdb_113998                   CCC1CC1CCC=O       4.26794    0.576160    0.540710   2.9084   88.29 -0.2463 -0.0185  0.2278  2085.2498  0.203575 -388.294582 -388.283920 -388.282976 -388.331961  37.672 -2166.164206 -2179.915438 -2192.956330 -2013.623043
113998  gdb_113999                   CCC1CC1CNC=O       4.38655    0.630190    0.588170   3.8220   85.58 -0.2451  0.0353  0.2804  1935.4507  0.193699 -404.367362 -404.357012 -404.356067 -404.404441  36.748 -2063.230139 -2076.287974 -2088.735243 -1916.878098
113999  gdb_114000                   CCC1CC1COC=O       4.24796    0.640640    0.637080   4.4344   80.96 -0.2732  0.0113  0.2845  1836.9310  0.180891 -424.238495 -424.228371 -424.227426 -424.275204  35.599 -1994.635875 -2006.946974 -2018.801247 -1854.789220
114000  gdb_114001                   CCC1CC1OCC=O       2.97324    0.761350    0.651840   2.7368   80.44 -0.2523 -0.0283  0.2239  1750.7742  0.179105 -424.209791 -424.199406 -424.198461 -424.246905  36.245 -1976.623857 -1988.771176 -2000.625449 -1837.031342
114001  gdb_114002                   CCC1CN1CCC=O       4.15017    0.607160    0.571120   2.8796   85.11 -0.2325 -0.0211  0.2114  1987.5768  0.191642 -404.328468 -404.317951 -404.317007 -404.365726  36.785 -2038.823804 -2051.776845 -2064.224741 -1892.584087
114002  gdb_114003                   CCC1NC1CNC=O       5.01703    0.628110    0.607290   3.6542   82.22 -0.2447  0.0355  0.2802  1884.3997  0.182613 -420.412220 -420.402069 -420.401124 -420.449207  35.742 -1942.774767 -1955.068295 -1966.922568 -1802.742368
114003  gdb_114004                   CCC1NC1COC=O       3.96213    0.695230    0.673620   4.8946   77.45 -0.2622  0.0136  0.2758  1732.9437  0.169742 -440.282935 -440.273003 -440.272059 -440.319311  34.731 -1873.918204 -1885.460605 -1896.722509 -1740.239962
114004  gdb_114005                   CCC1OC1CCC=O       4.43689    0.596430    0.568530   3.0761   81.32 -0.2507 -0.0218  0.2290  1979.7721  0.179538 -424.222220 -424.211788 -424.210844 -424.259683  36.045 -1984.423166 -1996.540993 -2008.395893 -1845.049652
114005  gdb_114006                   CCC1OC1CNC=O       5.12840    0.634160    0.615540   2.8758   78.57 -0.2530  0.0292  0.2823  1851.2379  0.169680 -440.294908 -440.284826 -440.283882 -440.331872  35.073 -1881.431369 -1892.879643 -1904.141548 -1748.122102
114006  gdb_114007                   CCC1OC1COC=N       3.99145    0.718360    0.688820   4.2970   78.56 -0.2576  0.0249  0.2826  1711.7388  0.169069 -440.260968 -440.250928 -440.249984 -440.297454  35.057 -1860.133714 -1871.608343 -1882.870247 -1726.524498
114007  gdb_114008                   CCC1OC1COC=O       3.90300    0.719220    0.689500   5.3179   73.79 -0.2722  0.0073  0.2795  1683.4160  0.156830 -460.164124 -460.154260 -460.153316 -460.200480  34.045 -1811.634171 -1822.330689 -1832.999597 -1684.680942
114008  gdb_114009                   CCN1CC1CCC=O       2.93582    0.734830    0.625520   2.2868   84.85 -0.2299 -0.0230  0.2069  1813.5322  0.191753 -404.328423 -404.318033 -404.317089 -404.365269  36.726 -2038.795566 -2051.828301 -2064.276197 -1892.297315
114009  gdb_114010                   CCN1CC1CNC=O       2.30704    1.119000    0.831570   3.0146   80.67 -0.2275  0.0282  0.2557  1434.3669  0.181837 -420.401001 -420.390917 -420.389973 -420.437476  35.814 -1935.734743 -1948.070315 -1959.925215 -1795.381060
114010  gdb_114011                   CCN1CC1COC=O       2.76480    0.895620    0.793360   2.8416   77.70 -0.2324  0.0008  0.2331  1519.6058  0.169041 -440.270857 -440.260947 -440.260002 -440.307232  34.607 -1866.339150 -1877.895356 -1889.156633 -1732.660281
114011  gdb_114012                   COC1CC1CCC=O       4.10304    0.624350    0.580590   3.8410   81.50 -0.2447 -0.0169  0.2279  1921.8316  0.179578 -424.208774 -424.198404 -424.197460 -424.245808  36.011 -1975.985680 -1988.142412 -1999.997312 -1836.342965
114012  gdb_114013                   COC1CC1CNC=O       3.23534    0.782350    0.678160   3.1216   78.22 -0.2402  0.0353  0.2756  1663.6342  0.169833 -440.280903 -440.270911 -440.269967 -440.317456  35.021 -1872.643106 -1884.147856 -1895.409760 -1739.075933
114013  gdb_114014                   COC1CC1COC=N       4.50771    0.655790    0.619380   3.5283   79.75 -0.2530  0.0270  0.2800  1833.4912  0.168827 -440.248675 -440.238397 -440.237453 -440.286751  35.068 -1852.419746 -1863.745028 -1875.006932 -1719.808269
114014  gdb_114015                   COC1CC1COC=O       5.47412    0.634490    0.608650   4.6925   75.16 -0.2607  0.0130  0.2737  1818.2576  0.156826 -460.152659 -460.142761 -460.141817 -460.189455  33.946 -1804.439780 -1815.114963 -1825.783871 -1677.762656
114015  gdb_114016                   COC1CC1NCC=O       3.14338    0.755890    0.658380   3.2266   77.58 -0.2235 -0.0239  0.1996  1706.6441  0.168288 -440.244700 -440.234563 -440.233618 -440.281239  35.372 -1849.925397 -1861.339159 -1872.600435 -1716.349439
114016  gdb_114017                   COC1CC1OCC=O       2.21830    1.287940    0.886170   3.3617   73.16 -0.2349 -0.0124  0.2225  1320.7643  0.155319 -460.119686 -460.109704 -460.108760 -460.156232  34.588 -1783.748926 -1794.371398 -1805.040306 -1656.914924
114017  gdb_114018                   OCC1CC1CCC=O       3.92797    0.587510    0.554470   2.5600   81.08 -0.2482 -0.0207  0.2275  1985.7551  0.180115 -424.213600 -424.203147 -424.202203 -424.250884  36.400 -1979.014039 -1991.118687 -2002.973587 -1839.528201
114018  gdb_114019                   OCC1CC1CNC=O       4.49861    0.627580    0.585790   2.8274   78.45 -0.2479  0.0327  0.2806  1865.4766  0.170285 -440.286511 -440.276398 -440.275454 -440.323316  35.449 -1876.162176 -1887.590998 -1898.852902 -1742.753135
114019  gdb_114020                   OCC1CC1COC=N       5.28563    0.587730    0.559510   4.2266   79.90 -0.2586  0.0239  0.2825  1955.9129  0.169318 -440.253122 -440.242806 -440.241862 -440.290750  35.460 -1855.210278 -1866.511715 -1877.773619 -1722.317677
114020  gdb_114021                   OCC1CC1COC=O       4.34716    0.636140    0.631970   2.7264   73.62 -0.2749  0.0062  0.2811  1772.3877  0.157685 -460.158958 -460.149178 -460.148234 -460.195141  34.198 -1808.392459 -1819.141688 -1829.810596 -1681.330672
114021  gdb_114022                   OCC1CC1OCC=O       3.06045    0.752310    0.647530   2.9412   73.07 -0.2549 -0.0323  0.2226  1695.9037  0.155890 -460.130245 -460.120156 -460.119212 -460.167070  34.880 -1790.374793 -1800.930122 -1811.599030 -1663.715867
114022  gdb_114023                   OCC1CN1CCC=O       3.18386    0.753940    0.677040   3.9628   77.80 -0.2295 -0.0171  0.2124  1675.6520  0.168446 -440.248391 -440.238240 -440.237296 -440.284921  35.386 -1852.241533 -1863.646509 -1874.908413 -1718.659927
114023  gdb_114024                   OCC1NC1CCC=O       4.49977    0.584480    0.557840   2.2615   77.48 -0.2491 -0.0221  0.2270  1951.2285  0.169434 -440.260355 -440.250243 -440.249299 -440.297463  35.150 -1859.749051 -1871.178500 -1882.440404 -1726.530145
114024  gdb_114025                   OCC1NC1CNC=O       5.09793    0.628240    0.609480   3.0388   74.52 -0.2519  0.0294  0.2812  1805.7330  0.159534 -456.333177 -456.323379 -456.322435 -456.370027  34.220 -1756.841340 -1767.578646 -1778.247554 -1629.837911
114025  gdb_114026                   OCC1NC1COC=N       4.04530    0.701840    0.676090   2.1345   74.67 -0.2549  0.0247  0.2796  1682.2503  0.159010 -456.300157 -456.290441 -456.289497 -456.336325  34.124 -1736.120993 -1746.909755 -1757.578663 -1608.689603
114026  gdb_114027                   OCC1NC1COC=O       3.97622    0.698790    0.674340   3.2195   69.98 -0.2666  0.0074  0.2740  1659.4968  0.146675 -476.203677 -476.194105 -476.193161 -476.239848  33.154 -1687.849863 -1697.840434 -1707.916346 -1567.157919
114027  gdb_114028                   OCC1OC1CCC=O       4.60107    0.590730    0.564760   1.3579   73.79 -0.2553 -0.0265  0.2289  1917.2239  0.156413 -460.142048 -460.131977 -460.131033 -460.179141  34.549 -1797.781282 -1808.347906 -1819.016814 -1671.290528
114028  gdb_114029                   OCC1OC1CNC=O       5.27109    0.630270    0.611140   1.9936   71.00 -0.2586  0.0235  0.2821  1786.1726  0.146501 -476.214617 -476.204896 -476.203951 -476.251219  33.601 -1694.714811 -1704.611883 -1714.687168 -1574.293324
114029  gdb_114030                   OCC1OC1COC=N       4.16547    0.708650    0.680540   2.4681   71.18 -0.2639  0.0191  0.2830  1657.1690  0.145754 -476.180681 -476.170934 -476.169990 -476.217065  33.615 -1673.419666 -1683.300423 -1693.376335 -1552.861382
114030  gdb_114031                   OCC1OC1COC=O       4.06598    0.707250    0.680200   3.6514   66.48 -0.2787  0.0014  0.2801  1632.3761  0.133555 -496.083626 -496.074085 -496.073141 -496.119805  32.582 -1624.787718 -1633.909189 -1643.392105 -1510.838359
114031  gdb_114032                CC12CC(CO)C1C2O       2.79884    1.138640    0.967550   1.7411   78.94 -0.2376  0.0677  0.3053  1305.5749  0.181573 -424.189838 -424.180260 -424.179316 -424.223844  36.355 -1964.103170 -1976.756889 -1988.611789 -1822.560357
114032  gdb_114033                CC12OC(CO)C1C2O       2.67295    1.267430    1.048290   3.2596   72.13 -0.2389  0.0632  0.3021  1210.4520  0.157415 -460.110317 -460.101053 -460.100109 -460.144121  34.753 -1777.869794 -1788.942818 -1799.611726 -1649.315163
114033  gdb_114034                CC1C2C(CO)CC12C       2.62994    1.131890    0.940980   1.1615   86.63 -0.2389  0.0779  0.3167  1370.2520  0.204775 -388.261218 -388.251241 -388.250297 -388.295706  37.761 -2145.227995 -2159.409071 -2172.449963 -1990.872704
114034  gdb_114035                CC1C2C(CO)CC12O       2.66285    1.141690    0.947580   2.1952   78.97 -0.2430  0.0753  0.3183  1313.4068  0.181111 -424.183657 -424.173936 -424.172992 -424.217911  36.668 -1960.224537 -1972.788522 -1984.643422 -1818.837347
114035  gdb_114036                CC1C2C(CO)OC12C       2.57732    1.246770    1.032920   2.6007   79.15 -0.2373  0.0679  0.3053  1263.5169  0.181040 -424.187265 -424.177704 -424.176760 -424.221414  36.009 -1962.488589 -1975.152976 -1987.007876 -1821.035511
114036  gdb_114037                CC1N2C(CO)CC12C       2.63145    1.226200    1.057890   2.8831   82.53 -0.2294  0.0727  0.3021  1266.3402  0.193358 -404.302870 -404.293159 -404.292214 -404.337156  36.805 -2022.760829 -2036.219642 -2048.666910 -1874.656155
114037  gdb_114038              CCC1CC2(C)C(C)C12       2.59226    1.126640    0.939980   0.2296   93.69 -0.2368  0.0832  0.3200  1429.6889  0.228243 -352.340600 -352.330432 -352.329487 -352.375173  39.015 -2331.374148 -2347.213102 -2361.439359 -2163.957256
114038  gdb_114039              CCC1CC2(C)C(O)C12       2.75275    1.143570    0.967880   1.5950   86.40 -0.2359  0.0749  0.3108  1363.3973  0.204685 -388.268307 -388.258406 -388.257462 -388.302583  37.751 -2149.676407 -2163.905173 -2176.946065 -1995.188083
114039  gdb_114040              CCC1CC2(O)C(C)C12       2.62550    1.134450    0.944450   1.2395   85.98 -0.2411  0.0779  0.3189  1374.4275  0.204580 -388.263144 -388.253226 -388.252282 -388.297486  37.929 -2146.436578 -2160.654677 -2173.695569 -1991.989670
114040  gdb_114041              CCC1CC2(O)C(O)C12       2.80177    1.147510    0.972870   1.9718   78.86 -0.2283  0.0727  0.3011  1307.9616  0.181214 -424.191622 -424.182146 -424.181202 -424.225448  36.454 -1965.222646 -1977.940371 -1989.795271 -1823.566882
114041  gdb_114042              CCC1OC2(C)C(C)C12       2.66320    1.187160    1.002130   1.4117   86.48 -0.2265  0.0805  0.3070  1344.8148  0.204145 -388.265396 -388.255461 -388.254517 -388.299834  37.550 -2147.849728 -2162.057159 -2175.098051 -1993.463061
114042  gdb_114043              CCC1OC2(C)C(O)C12       2.83769    1.195260    1.030660   1.6980   78.83 -0.2289  0.0709  0.2999  1282.1936  0.180994 -424.191782 -424.182329 -424.181385 -424.225737  35.881 -1965.323047 -1978.055205 -1989.910105 -1823.748232
114043  gdb_114044              CCN1CC2(O)C(C)C12       2.66918    1.183900    0.968200   1.9881   83.52 -0.1957  0.0745  0.2702  1330.0063  0.192360 -404.296376 -404.286502 -404.285557 -404.330807  37.218 -2018.685785 -2032.042314 -2044.489583 -1870.672100
114044  gdb_114045              CCN1CC2(O)C(O)C12       2.83159    1.198700    0.996910   1.7823   76.16 -0.1972  0.0632  0.2604  1264.5478  0.169022 -440.222519 -440.213030 -440.212086 -440.256452  35.789 -1836.006620 -1847.827007 -1859.088911 -1700.795374
114045  gdb_114046                CN1C2C(CO)CC12C       2.83854    1.126490    0.954600   1.1452   83.50 -0.2274  0.0745  0.3019  1335.7388  0.192686 -404.296298 -404.286422 -404.285478 -404.330764  36.987 -2018.636840 -2031.992114 -2044.440010 -1870.645117
114046  gdb_114047              COC1CC2(C)C(C)C12       2.72122    1.207000    1.001020   1.1356   87.20 -0.2392  0.0828  0.3220  1326.4853  0.204406 -388.260862 -388.250944 -388.250000 -388.295215  37.286 -2145.004602 -2159.222701 -2172.263593 -1990.564597
114047  gdb_114048              COC1CC2(C)C(O)C12       2.96361    1.229990    1.044360   2.4957   79.43 -0.2322  0.0741  0.3063  1249.3585  0.181367 -424.189958 -424.180591 -424.179647 -424.223653  35.597 -1964.178471 -1976.964594 -1988.819494 -1822.440503
114048  gdb_114049                COC1CC2(C)C1N2C       2.74965    1.160630    0.976010   1.6818   83.99 -0.2286  0.0865  0.3151  1339.2615  0.192048 -404.293541 -404.283716 -404.282771 -404.327918  36.605 -2016.906797 -2030.294074 -2042.741343 -1868.859226
114049  gdb_114050              COC1CC2(O)C(C)C12       2.75574    1.219170    1.007900   1.2471   79.50 -0.2393  0.0772  0.3165  1269.8274  0.180653 -424.183041 -424.173361 -424.172417 -424.217184  36.231 -1959.837991 -1972.427704 -1984.282604 -1818.381147
114050  gdb_114051              COC1CC2(O)C(O)C12       2.98875    1.244430    1.050500   1.7891   71.68 -0.2304  0.0691  0.2995  1193.1285  0.157582 -460.111866 -460.102711 -460.101767 -460.145411  34.547 -1778.841805 -1789.983228 -1800.652136 -1650.124649
114051  gdb_114052              OCC1CC2(O)C(O)C12       2.83841    1.159750    0.977400   0.2845   71.73 -0.2308  0.0711  0.3019  1245.4013  0.157744 -460.113051 -460.103726 -460.102782 -460.146829  35.247 -1779.585404 -1790.620149 -1801.289057 -1651.014457
114052  gdb_114053              CC12CC(CO)C1(C)N2       2.59600    1.186390    0.997440   2.9931   83.22 -0.2147  0.0728  0.2875  1307.4291  0.192906 -404.310755 -404.300895 -404.299951 -404.345010  37.311 -2027.708737 -2041.074051 -2053.521947 -1879.584610
114053  gdb_114054              CC12CC(CO)C1(C)O2       2.64580    1.185450    0.988330   2.9078   79.27 -0.2373  0.0726  0.3099  1295.7381  0.179760 -424.199140 -424.189238 -424.188294 -424.233573  36.886 -1969.940259 -1982.390665 -1994.245565 -1828.665392
114054  gdb_114055              CC12CC1(C)C(CO)C2       2.52444    1.184780    1.006190   1.5767   86.55 -0.2359  0.0769  0.3128  1323.6825  0.204404 -388.268830 -388.258840 -388.257896 -388.303187  37.992 -2150.004594 -2164.177512 -2177.218404 -1995.567099
114055  gdb_114056              CC12CC1(C)C(CO)O2       2.41540    1.320120    1.081390   2.7508   79.01 -0.2316  0.0730  0.3046  1231.4659  0.180730 -424.194148 -424.184583 -424.183639 -424.228120  36.227 -1966.807734 -1979.469610 -1991.324510 -1825.243586
114056  gdb_114057              CC12CC1(O)C(CO)C2       2.58975    1.199190    1.030110   1.1173   79.33 -0.2389  0.0756  0.3145  1268.8261  0.180702 -424.193344 -424.183577 -424.182633 -424.227600  36.860 -1966.303217 -1978.838336 -1990.693236 -1824.917281
114057  gdb_114058              CC12CC1(O)C(CO)O2       2.48154    1.331700    1.099790   2.9563   72.00 -0.2321  0.0636  0.2957  1180.4822  0.157039 -460.116106 -460.106813 -460.105868 -460.149880  35.064 -1781.502444 -1792.557270 -1803.225550 -1652.928987
114058  gdb_114059                CC12CC1(O)CC2CO       2.60748    1.186120    1.007210   0.5427   79.34 -0.2396  0.0764  0.3160  1275.2421  0.180797 -424.192093 -424.182375 -424.181431 -424.226205  36.844 -1965.518203 -1978.084071 -1989.938971 -1824.041906
114059  gdb_114060                CCC1CC2(C)CC12C       2.67407    1.123120    0.943230   0.2960   93.72 -0.2329  0.0832  0.3161  1426.6829  0.227605 -352.348742 -352.338393 -352.337449 -352.383502  39.456 -2336.483326 -2352.208701 -2366.435585 -2169.183779
114060  gdb_114061                CCC1CC2(C)CC12O       2.76937    1.121730    0.948390   1.0667   86.46 -0.2343  0.0791  0.3134  1381.9796  0.203969 -388.272314 -388.262208 -388.261264 -388.306877  38.334 -2152.190835 -2166.290962 -2179.331854 -1997.882607
114061  gdb_114062                CCC1CC2(C)OC12C       2.78171    1.157320    0.951400   1.7494   86.55 -0.2356  0.0874  0.3230  1377.7779  0.203239 -388.280413 -388.270248 -388.269303 -388.315037  38.189 -2157.273031 -2171.336135 -2184.376399 -2003.003080
114062  gdb_114063                CCC1CC2(O)CC12C       2.72449    1.130150    0.952160   1.0306   86.29 -0.2374  0.0804  0.3178  1369.9508  0.204050 -388.271526 -388.261471 -388.260527 -388.305986  38.288 -2151.696358 -2165.828488 -2178.869380 -1997.323496
114063  gdb_114064                CCC1CC2(O)CC12O       2.76205    1.138550    0.954630   2.0348   78.81 -0.2196  0.0664  0.2859  1326.2222  0.179861 -424.192077 -424.181921 -424.180977 -424.228753  37.345 -1965.508163 -1977.799181 -1989.654081 -1825.640799
114064  gdb_114065                CCC1OC2(C)CC12C       2.58115    1.219010    0.992300   1.5981   86.72 -0.2228  0.0854  0.3082  1348.6321  0.203471 -388.271870 -388.261754 -388.260809 -388.306453  38.066 -2151.912221 -2166.006073 -2179.046338 -1997.616543
114065  gdb_114066                CCC1OC2(C)CC12O       2.66045    1.217400    0.996670   1.9253   79.61 -0.2234  0.0739  0.2973  1303.9483  0.179808 -424.193503 -424.183672 -424.182728 -424.227849  36.921 -1966.402990 -1978.897950 -1990.752850 -1825.073531
114066  gdb_114067                CCN1CC2(O)CC12C       2.79629    1.187150    1.001210   1.7526   83.65 -0.2018  0.0775  0.2792  1306.9649  0.191996 -404.305867 -404.295951 -404.295007 -404.340163  37.556 -2024.641473 -2037.971647 -2050.419543 -1876.543074
114067  gdb_114068                COC1CC2(C)CC12C       2.74901    1.195720    0.996020   1.0535   87.39 -0.2362  0.0845  0.3207  1334.4543  0.203753 -388.266728 -388.256635 -388.255691 -388.301293  37.765 -2148.685570 -2162.793855 -2175.834747 -1994.378597
114068  gdb_114069                COC1CC2(C)CC12O       2.85601    1.191290    1.001280   0.7347   80.07 -0.2422  0.0853  0.3274  1291.0226  0.180244 -424.190109 -424.180329 -424.179385 -424.224379  36.558 -1964.273225 -1976.800187 -1988.655087 -1822.896075
114069  gdb_114070                COC1CC2(C)NC12C       2.82332    1.202090    0.990040   2.2541   84.17 -0.2161  0.0734  0.2894  1318.3402  0.192265 -404.305225 -404.295295 -404.294351 -404.339627  37.023 -2024.238612 -2037.560001 -2050.007897 -1876.206729
114070  gdb_114071                COC1CC2(C)OC12C       2.87518    1.214770    0.991040   2.5711   80.23 -0.2382  0.0820  0.3203  1299.1748  0.179253 -424.193298 -424.183370 -424.182426 -424.227807  36.511 -1966.274351 -1978.708442 -1990.563342 -1825.047176
114071  gdb_114072                COC1CC2(O)CC12C       2.79718    1.206370    1.007610   1.1047   79.94 -0.2406  0.0787  0.3193  1277.0295  0.180163 -424.189029 -424.179203 -424.178259 -424.223363  36.606 -1963.595515 -1976.093612 -1987.948512 -1822.258526
114072  gdb_114073                COC1CC2(O)CC12O       2.83119    1.213870    1.007790   1.1980   72.60 -0.2256  0.0713  0.2969  1236.0000  0.156266 -460.109523 -460.099847 -460.098903 -460.144022  35.546 -1777.371552 -1788.186042 -1798.854950 -1649.253039
114073  gdb_114074                OCC1CC2(O)CC12O       2.80857    1.143860    0.957780   1.3004   72.04 -0.2288  0.0692  0.2981  1264.6685  0.157100 -460.113950 -460.104453 -460.103509 -460.147977  35.719 -1780.149534 -1791.076348 -1801.745256 -1651.734837
114074  gdb_114075              CC12CC(C1)C(CO)C2       3.21205    1.116590    0.996340   1.2561   85.64 -0.2610  0.0790  0.3400  1307.9122  0.207017 -388.284594 -388.275742 -388.274798 -388.317761  35.183 -2159.896646 -2174.783669 -2187.824561 -2004.712415
114075  gdb_114076              CC12CC(C1)C(CO)O2       3.02047    1.275440    1.086720   2.7961   78.43 -0.2412  0.0775  0.3187  1198.3190  0.183147 -424.210872 -424.202454 -424.201510 -424.243654  33.550 -1977.302194 -1990.683824 -2002.538724 -1834.991311
114076  gdb_114077              CC12CC(O1)C(CO)C2       3.32474    1.152100    1.035950   0.4905   78.24 -0.2408  0.0786  0.3194  1245.0273  0.182751 -424.210426 -424.201727 -424.200783 -424.243535  33.951 -1977.022325 -1990.227625 -2002.082525 -1834.916637
114077  gdb_114078                CCC1CC2(C)CC1C2       3.18321    1.099670    0.984990   0.0580   92.75 -0.2846  0.0863  0.3709  1375.6225  0.230404 -352.363924 -352.354850 -352.353906 -352.397233  36.472 -2346.010167 -2362.535617 -2376.762501 -2177.800105
114078  gdb_114079                CCC1CC2(C)CC1O2       3.30716    1.129260    1.019990   1.5236   85.39 -0.2393  0.0892  0.3285  1315.4022  0.206137 -388.289567 -388.280647 -388.279702 -388.322814  35.232 -2163.017248 -2177.861601 -2190.901865 -2007.883218
114079  gdb_114080                CCC1CC2(O)CC1C2       3.26497    1.102350    0.989580   1.3621   85.11 -0.2503  0.0785  0.3288  1320.8902  0.206876 -388.289988 -388.281187 -388.280243 -388.323068  35.315 -2163.281429 -2178.200456 -2191.241348 -2008.042605
114080  gdb_114081                CCC1CC2(O)CN1C2       3.78855    1.095300    1.017170   0.7648   81.64 -0.2254  0.0674  0.2928  1276.9024  0.195541 -404.319284 -404.310726 -404.309782 -404.352142  34.299 -2033.060762 -2047.243092 -2059.690988 -1884.060004
114081  gdb_114082                CCC1OC2(C)CC1C2       3.02939    1.233610    1.063850   1.3392   85.97 -0.2328  0.0904  0.3231  1273.5000  0.206010 -388.288764 -388.279884 -388.278940 -388.321988  35.263 -2162.513358 -2177.382811 -2190.423703 -2007.364895
114082  gdb_114083                COC1CC2(C)CC1C2       3.33342    1.156890    1.043430   0.9926   86.32 -0.2440  0.0884  0.3324  1284.8905  0.206530 -388.281353 -388.272550 -388.271606 -388.314426  34.804 -2157.862889 -2172.780660 -2185.821552 -2002.619672
114083  gdb_114084                COC1CC2(C)CC1O2       3.51302    1.168550    1.062500   2.4980   78.98 -0.2365  0.0877  0.3242  1240.7002  0.182020 -424.202615 -424.193914 -424.192970 -424.235730  33.648 -1972.120852 -1985.324897 -1997.179797 -1830.018929
114084  gdb_114085                COC1CC2(O)CC1C2       3.42584    1.159270    1.048050   1.4926   78.72 -0.2449  0.0769  0.3218  1230.9141  0.183059 -424.207215 -424.198705 -424.197761 -424.240018  33.623 -1975.007394 -1988.331292 -2000.186193 -1832.709688
114085  gdb_114086                COC1OC2(C)CC1C2       3.17993    1.296780    1.127780   0.7878   79.26 -0.2442  0.0937  0.3379  1187.3222  0.182350 -424.212675 -424.204074 -424.203130 -424.245652  33.483 -1978.433593 -1991.700388 -2003.555288 -1836.245074
114086  gdb_114087                OCC1CC2(O)CC1C2       3.29002    1.121580    1.002050   2.2059   78.05 -0.2505  0.0759  0.3264  1252.3139  0.183463 -424.210689 -424.202096 -424.201151 -424.243651  34.039 -1977.187360 -1990.459176 -2002.313448 -1834.989428
114087  gdb_114088                OCC1CC2(O)CN1C2       3.84307    1.122230    1.039330   2.7204   74.34 -0.2413  0.0583  0.2995  1198.6273  0.172843 -440.243180 -440.235164 -440.234219 -440.275473  32.408 -1848.971584 -1861.716292 -1872.977568 -1712.731222
114088  gdb_114089                CC12CC(CO)C1CO2       3.20919    1.121750    0.973370   1.6301   78.43 -0.2369  0.0742  0.3111  1288.5464  0.181646 -424.190895 -424.181684 -424.180739 -424.225156  34.644 -1964.766447 -1977.650462 -1989.504734 -1823.383649
114089  gdb_114090                CC12CCC1C(CO)C2       2.96285    1.111580    0.947570   1.2179   85.65 -0.2551  0.0774  0.3325  1349.1518  0.205616 -388.264286 -388.254845 -388.253901 -388.298620  36.218 -2147.153193 -2161.670614 -2174.711506 -1992.701265
114090  gdb_114091                CC12CCC1C(CO)O2       2.86047    1.252920    1.053900   2.6816   78.15 -0.2423  0.0658  0.3081  1229.1762  0.182150 -424.197607 -424.188655 -424.187711 -424.231313  34.379 -1968.978287 -1982.024827 -1993.879727 -1827.247222
114091  gdb_114092                CC12CNC1C(CO)O2       2.92366    1.267730    1.062310   3.7665   74.84 -0.2239  0.0655  0.2894  1203.2848  0.170694 -440.236251 -440.227365 -440.226421 -440.269854  33.796 -1844.623574 -1856.822349 -1868.084253 -1709.205249
114092  gdb_114093                CC12COC1C(CO)C2       3.09230    1.155380    0.985780   0.5632   78.42 -0.2407  0.0707  0.3114  1278.3193  0.181850 -424.189200 -424.180011 -424.179067 -424.223287  34.462 -1963.702819 -1976.600639 -1988.455539 -1822.210835
114093  gdb_114094                CC12COC1C(CO)N2       3.03157    1.238160    1.051010   1.0683   75.05 -0.2170  0.0612  0.2781  1210.1701  0.170407 -440.231889 -440.222871 -440.221927 -440.265676  33.880 -1841.886380 -1854.002323 -1865.264227 -1706.583517
114094  gdb_114095                CC12COC1C(CO)O2       2.96222    1.286050    1.077000   2.7899   71.13 -0.2504  0.0506  0.3010  1175.4001  0.158210 -460.118847 -460.110139 -460.109195 -460.152323  32.691 -1783.222446 -1794.644365 -1805.313273 -1654.461991
114095  gdb_114096                CCC1CC2(C)CCC12       2.91497    1.106200    0.944260   0.1233   92.77 -0.2537  0.0825  0.3362  1411.2778  0.229009 -352.344269 -352.334611 -352.333667 -352.378729  37.507 -2333.676478 -2349.835462 -2364.062346 -2166.188678
114096  gdb_114097                CCC1CC2(C)COC12       3.04911    1.142100    0.976080   1.7044   85.62 -0.2378  0.0726  0.3104  1344.8820  0.205190 -388.268894 -388.259478 -388.258534 -388.303125  35.763 -2150.044754 -2164.577863 -2177.618755 -1995.528193
114097  gdb_114098                CCC1CC2(C)OCC12       3.15266    1.113400    0.967570   1.6896   85.52 -0.2351  0.0796  0.3147  1352.7966  0.205123 -388.270889 -388.261482 -388.260538 -388.305215  35.902 -2151.296635 -2165.835391 -2178.876283 -1996.839687
114098  gdb_114099                CCC1CC2(O)CCC12       2.98525    1.110170    0.950120   1.1867   85.48 -0.2424  0.0774  0.3198  1359.1504  0.205181 -388.270421 -388.260928 -388.259984 -388.304767  36.544 -2151.002961 -2165.487751 -2178.528643 -1996.558563
114099  gdb_114100                CCC1CC2(O)COC12       3.12381    1.149850    0.981790   2.3142   78.23 -0.2402  0.0602  0.3004  1289.3295  0.181560 -424.193942 -424.184824 -424.183880 -424.227926  34.629 -1966.678467 -1979.620840 -1991.475740 -1825.121849
114100  gdb_114101                CCC1OC2(C)CCC12       2.86070    1.221390    1.028080   1.4755   85.72 -0.2336  0.0815  0.3151  1305.2304  0.204978 -388.276392 -388.266963 -388.266019 -388.310678  36.060 -2154.749817 -2169.274768 -2182.315660 -2000.267769
114101  gdb_114102                CCC1OC2(C)COC12       2.95309    1.258500    1.056130   1.3141   78.68 -0.2417  0.0632  0.3049  1246.3590  0.181179 -424.198186 -424.189061 -424.188117 -424.232020  34.307 -1969.341615 -1982.279596 -1994.134496 -1827.690871
114102  gdb_114103                CCN1CC2(C)OCC12       3.20719    1.121070    0.981570   2.0328   83.53 -0.2094  0.0769  0.2862  1327.8951  0.193015 -404.306836 -404.297562 -404.296618 -404.340814  35.139 -2025.249529 -2038.982564 -2051.430460 -1876.951583
114103  gdb_114104                COC1CC2(C)CCC12       3.03869    1.176180    1.002170   1.0377   86.22 -0.2410  0.0805  0.3215  1313.5204  0.205209 -388.262272 -388.252902 -388.251958 -388.296344  35.811 -2145.889390 -2160.451364 -2173.492256 -1991.273055
114104  gdb_114105                COC1CC2(C)COC12       3.16127    1.189550    1.010300   2.7428   79.25 -0.2394  0.0644  0.3039  1272.6161  0.181163 -424.180264 -424.171052 -424.170108 -424.214501  34.129 -1958.095399 -1970.978786 -1982.833686 -1816.697541
114105  gdb_114106                COC1CC2(C)OCC12       3.28646    1.183170    1.027490   2.1223   79.01 -0.2358  0.0753  0.3111  1257.3434  0.181192 -424.188100 -424.178958 -424.178014 -424.222031  34.275 -1963.012559 -1975.939872 -1987.794772 -1821.422684
114106  gdb_114107                COC1CC2(O)CCC12       3.11060    1.182730    1.010250   1.7157   78.94 -0.2379  0.0727  0.3106  1260.1735  0.181361 -424.188281 -424.179068 -424.178124 -424.222299  34.841 -1963.126138 -1976.008898 -1987.863798 -1821.590856
114107  gdb_114108                COC1CC2(O)COC12       3.22189    1.199220    1.018980   3.2179   72.06 -0.2416  0.0547  0.2963  1218.6008  0.157299 -460.103932 -460.094871 -460.093927 -460.138131  33.151 -1773.863149 -1785.063557 -1795.732465 -1645.556384
114108  gdb_114109                OCC1CC2(O)CCC12       3.03056    1.117220    0.954510   1.7748   78.36 -0.2434  0.0744  0.3178  1296.1103  0.181717 -424.190484 -424.181170 -424.180226 -424.224857  35.283 -1964.508541 -1977.327922 -1989.182822 -1823.196024
114109  gdb_114110                OCC1CC2(O)COC12       3.16168    1.165510    0.993020   1.2923   71.10 -0.2430  0.0599  0.3029  1221.8900  0.158174 -460.114573 -460.105666 -460.104722 -460.148465  33.336 -1780.540472 -1791.837517 -1802.506425 -1652.041062
114110  gdb_114111                CCC12CC(CO)C1N2       3.96241    0.869650    0.802450   1.2317   82.83 -0.2455  0.0733  0.3188  1520.3447  0.193870 -404.307172 -404.297475 -404.296531 -404.342008  36.075 -2025.460373 -2038.927971 -2051.375867 -1877.700828
114111  gdb_114112                CCC12CC(CO)C1O2       4.04877    0.882080    0.823510   0.6713   79.12 -0.2448  0.0775  0.3223  1484.0550  0.180838 -424.190241 -424.180568 -424.179624 -424.225128  35.608 -1964.356056 -1976.950162 -1988.805062 -1823.366079
114112  gdb_114113                CCC12CC(OC)C1N2       4.15559    0.901310    0.839870   2.3213   83.36 -0.2419  0.0838  0.3257  1488.8527  0.193588 -404.304699 -404.295081 -404.294136 -404.339405  35.585 -2023.908543 -2037.425714 -2049.872983 -1876.067422
114113  gdb_114114                CCC12CC(OC)C1O2       4.35801    0.892730    0.834960   2.6501   79.91 -0.2437  0.0799  0.3236  1483.2098  0.180280 -424.182539 -424.172908 -424.171964 -424.217376  35.191 -1959.522982 -1972.143443 -1983.998343 -1818.501629
114114  gdb_114115                CCC12CC1C(C2)OC       3.43678    0.934330    0.839380   0.8177   87.21 -0.2362  0.0893  0.3256  1508.2054  0.204450 -388.258407 -388.248616 -388.247671 -388.293315  36.620 -2143.464067 -2157.761860 -2170.802125 -1989.372330
114115  gdb_114116                CCC12CC1C(CO)C2       3.84501    0.862170    0.791180   1.1118   86.39 -0.2422  0.0791  0.3213  1552.0010  0.205220 -388.262607 -388.252797 -388.251853 -388.297397  36.955 -2146.099605 -2160.385475 -2173.426367 -1991.933822
114116  gdb_114117                CCC12CC1C(CO)O2       3.32175    1.010440    0.880740   2.6394   79.00 -0.2391  0.0672  0.3063  1401.0629  0.181519 -424.187045 -424.177673 -424.176729 -424.221491  35.202 -1962.350537 -1975.133523 -1986.988423 -1821.083829
114117  gdb_114118                CCC12CN1C(CO)C2       4.59770    0.872850    0.822280   2.6872   82.33 -0.2361  0.0683  0.3044  1488.1811  0.193912 -404.304838 -404.295293 -404.294349 -404.339406  35.899 -2023.995767 -2037.558746 -2050.006642 -1876.068050
114118  gdb_114119                CCC1CC2(CC)CC12       3.75826    0.860480    0.789140   0.2713   93.51 -0.2403  0.0871  0.3274  1617.4612  0.228610 -352.342268 -352.332243 -352.331299 -352.377194  38.242 -2332.420833 -2348.349521 -2362.576405 -2165.225452
114119  gdb_114120                CCC1CC2(CC)OC12       3.97842    0.876640    0.818370   1.6932   86.28 -0.2422  0.0862  0.3284  1552.7155  0.204263 -388.269934 -388.260057 -388.259113 -388.304924  36.875 -2150.697364 -2164.941191 -2177.982083 -1996.657082
114120  gdb_114121                CCC1CC2(CC12)OC       4.05055    0.886570    0.818630   0.8721   86.55 -0.2390  0.0894  0.3283  1528.7143  0.204540 -388.255281 -388.245458 -388.244513 -388.290096  36.749 -2141.502474 -2155.780187 -2168.820451 -1987.352378
114121  gdb_114122                CCC1CC2(CO)CC12       3.88033    0.852590    0.784570   1.5756   86.18 -0.2463  0.0782  0.3246  1563.4161  0.205321 -388.263700 -388.253918 -388.252974 -388.298526  36.885 -2146.785473 -2161.088913 -2174.129805 -1992.642279
114122  gdb_114123                CCC1CC2(CO)CN12       4.62838    0.857130    0.808530   2.3123   82.37 -0.2307  0.0571  0.2878  1508.3497  0.193591 -404.301799 -404.292072 -404.291128 -404.336739  36.158 -2022.088767 -2035.537540 -2047.985436 -1874.394483
114123  gdb_114124                CCC1CC2(CO)NC12       4.09991    0.859650    0.801000   2.9004   83.58 -0.2228  0.0641  0.2869  1530.5161  0.193563 -404.301656 -404.291927 -404.290983 -404.336484  36.245 -2021.999033 -2035.446551 -2047.894447 -1874.234469
114124  gdb_114125                CCC1CC2(CO)OC12       4.14739    0.867840    0.816040   1.8356   78.94 -0.2545  0.0720  0.3265  1498.5919  0.181185 -424.190315 -424.180790 -424.179846 -424.225072  35.320 -1964.402492 -1977.089469 -1988.944369 -1823.330938
114125  gdb_114126                CCC1OC2(CC)CC12       3.32128    0.987950    0.865320   1.3940   86.53 -0.2275  0.0832  0.3107  1479.3533  0.204346 -388.265753 -388.255923 -388.254978 -388.300622  36.904 -2148.073749 -2162.347068 -2175.387333 -1993.957538
114126  gdb_114127                CCC1OC2(CO)CC12       4.57734    0.886650    0.818620   1.1910   79.02 -0.2331  0.0689  0.3020  1474.5353  0.181152 -424.184192 -424.174662 -424.173718 -424.218826  35.496 -1960.560254 -1973.244094 -1985.098994 -1819.411517
114127  gdb_114128                CCN1CC2(CC12)OC       4.27241    0.913540    0.839930   1.6376   83.96 -0.2039  0.0896  0.2935  1479.1618  0.192466 -404.287463 -404.277750 -404.276806 -404.322186  35.993 -2013.092798 -2026.550356 -2038.998252 -1865.262345
114128  gdb_114129                COC12CC1C(CO)C2       4.13058    0.891020    0.822400   1.7564   79.46 -0.2400  0.0775  0.3175  1461.4429  0.181184 -424.175533 -424.165946 -424.165001 -424.210188  35.440 -1955.126654 -1967.774725 -1979.628998 -1813.991095
114129  gdb_114130                COC1CC2(CC12)OC       4.33808    0.922120    0.857890   1.3141   80.09 -0.2380  0.0863  0.3243  1434.1483  0.180721 -424.172538 -424.162997 -424.162053 -424.207140  35.010 -1953.247264 -1965.924201 -1977.779101 -1812.078447
114130  gdb_114131                COC1CC2(CO)CC12       4.16309    0.883810    0.819560   0.8642   79.74 -0.2442  0.0760  0.3202  1469.1855  0.181527 -424.181321 -424.171822 -424.170878 -424.215924  35.137 -1958.758676 -1971.461968 -1983.316868 -1817.590486
114131  gdb_114132                COC1CC2(CO)NC12       4.36835    0.881490    0.820890   1.4926   76.54 -0.2342  0.0646  0.2988  1452.8509  0.169900 -440.216966 -440.207567 -440.206623 -440.251518  34.426 -1832.522063 -1844.398926 -1855.660830 -1697.699244
114132  gdb_114133                COC1CC2(CO)OC12       4.53742    0.885390    0.832500   2.1225   72.59 -0.2514  0.0674  0.3187  1428.1149  0.157201 -460.102835 -460.093552 -460.092608 -460.137445  33.642 -1773.174772 -1784.235873 -1794.904781 -1645.125913
114133  gdb_114134                OCC1CC2(CO)CC12       4.75735    0.823020    0.770020   2.0483   78.60 -0.2431  0.0679  0.3110  1509.0607  0.182188 -424.182935 -424.173449 -424.172505 -424.217392  35.543 -1959.771475 -1972.482925 -1984.337825 -1818.511669
114134  gdb_114135                OCC1CC2(CO)CN12       4.70394    0.866540    0.816890   1.8606   75.07 -0.2445  0.0532  0.2977  1433.0442  0.170615 -440.224281 -440.215006 -440.214062 -440.258682  34.544 -1837.112291 -1849.066965 -1860.328869 -1702.194719
114135  gdb_114136                OCC1CC2(CO)NC12       4.95451    0.847800    0.793090   3.7712   75.53 -0.2185  0.0573  0.2757  1460.6181  0.170528 -440.225201 -440.215726 -440.214782 -440.259654  34.935 -1837.689599 -1849.518772 -1860.780676 -1702.804657
114136  gdb_114137                OCC1CC2(CO)OC12       4.22134    0.866270    0.814240   1.1474   71.48 -0.2520  0.0647  0.3167  1436.0505  0.157883 -460.110598 -460.101320 -460.100376 -460.145162  34.042 -1778.046124 -1789.110363 -1799.779271 -1649.968400
114137  gdb_114138                OCC1OC2(CO)CC12       4.61875    0.898540    0.829230   1.9740   71.52 -0.2444  0.0591  0.3034  1397.8172  0.158224 -460.105284 -460.096186 -460.095242 -460.139521  33.848 -1774.711541 -1785.888731 -1796.557639 -1646.428621
114138  gdb_114139               CCC1CC2(CC12)C#C       4.54032    0.893040    0.818140   0.9567   91.49 -0.2282  0.0419  0.2702  1473.5090  0.181344 -349.902270 -349.892988 -349.892044 -349.936139  35.776 -2057.003367 -2069.844084 -2081.698984 -1915.886633
114139  gdb_114140               CCC1CC2(CC12)C#N       4.55637    0.894670    0.819870   4.5707   85.36 -0.2666  0.0212  0.2878  1442.8062  0.171371 -366.010326 -366.001455 -366.000511 -366.044005  33.462 -1976.205309 -1988.414751 -1999.676655 -1841.346722
114140  gdb_114141               CCC1CC2(CN12)C#C       4.78136    0.926590    0.873510   1.6622   87.78 -0.2307  0.0221  0.2528  1397.6654  0.169648 -365.938905 -365.929785 -365.928841 -365.972670  34.873 -1931.387988 -1943.441181 -1954.703085 -1796.583367
114141  gdb_114142               CCC1CC2(CN12)C#N       4.77136    0.929950    0.875340   4.8450   81.67 -0.2575  0.0006  0.2581  1367.6516  0.159478 -382.044552 -382.035812 -382.034868 -382.078136  32.697 -1849.078260 -1860.480726 -1871.149634 -1720.537434
114142  gdb_114143               CCC1CC2(NC12)C#C       4.88041    0.894200    0.825520   1.2707   88.50 -0.2213  0.0324  0.2536  1447.4338  0.169981 -365.941577 -365.932457 -365.931513 -365.975316  34.919 -1933.064692 -1945.117885 -1956.379789 -1798.243756
114143  gdb_114144               CCC1CC2(NC12)C#N       4.88587    0.895740    0.826940   3.6562   82.49 -0.2508  0.0108  0.2616  1417.5781  0.159826 -382.047297 -382.038561 -382.037617 -382.080865  32.712 -1850.800772 -1862.205749 -1872.874657 -1722.249906
114144  gdb_114145               CCC1CC2(OC12)C#C       5.04007    0.897030    0.830410   1.8317   84.24 -0.2422  0.0205  0.2627  1427.3970  0.157059 -385.823404 -385.814387 -385.813443 -385.857119  34.164 -1871.181010 -1882.410283 -1893.079191 -1743.082578
114145  gdb_114146               CCC1CC2(OC12)C#N       5.05614    0.897840    0.831440   4.4929   78.34 -0.2761 -0.0026  0.2736  1398.4072  0.146804 -401.927399 -401.918741 -401.917796 -401.960953  32.059 -1787.834637 -1798.400006 -1808.475290 -1666.012550
114146  gdb_114147               CCC1NC2(CC12)C#N       4.31364    0.945620    0.852350   4.0240   82.28 -0.2363  0.0078  0.2441  1386.4211  0.159732 -382.043900 -382.035155 -382.034211 -382.077498  32.904 -1848.669124 -1860.068453 -1870.737361 -1720.137083
114147  gdb_114148               CCC1OC2(CC12)C#C       4.19622    0.985050    0.879520   1.7994   84.48 -0.2292  0.0194  0.2487  1368.5624  0.157116 -385.819537 -385.810550 -385.809605 -385.853188  34.230 -1868.754432 -1880.002531 -1890.670812 -1740.615840
114148  gdb_114149               CCC1OC2(CC12)C#N       4.22760    0.985110    0.880890   4.8268   78.46 -0.2592 -0.0032  0.2560  1340.6853  0.146894 -401.924194 -401.915571 -401.914627 -401.957698  32.087 -1785.823471 -1796.410802 -1806.486714 -1663.970008
114149  gdb_114150               CCN1CC2(CC12)C#N       4.66926    0.931040    0.846340   4.5639   82.92 -0.2306  0.0170  0.2476  1389.2875  0.159274 -382.042318 -382.033568 -382.032624 -382.075919  32.678 -1847.676405 -1859.072596 -1869.741504 -1719.146247
114150  gdb_114151               COC1CC2(CC12)C#C       4.91800    0.927900    0.855430   1.0662   84.80 -0.2335  0.0377  0.2713  1382.2917  0.157472 -385.819490 -385.810471 -385.809527 -385.853233  34.033 -1868.724940 -1879.952958 -1890.621866 -1740.644078
114151  gdb_114152               COC1CC2(CC12)C#N       4.94576    0.929400    0.857220   4.2610   78.77 -0.2650  0.0172  0.2822  1352.1152  0.147437 -401.927041 -401.918420 -401.917476 -401.960594  31.771 -1787.609989 -1798.198576 -1808.274488 -1665.787274
114152  gdb_114153               COC1CC2(NC12)C#C       5.19142    0.922030    0.853490   1.7866   81.82 -0.2252  0.0283  0.2534  1369.7449  0.145905 -401.854463 -401.845567 -401.844623 -401.888147  33.252 -1742.066640 -1752.482662 -1762.558574 -1620.326129
114153  gdb_114154               COC1CC2(NC12)C#N       5.20926    0.923510    0.855320   3.5057   75.94 -0.2550  0.0066  0.2617  1340.0538  0.135712 -417.959710 -417.951189 -417.950245 -417.993216  31.086 -1659.505909 -1669.268066 -1678.750982 -1544.031075
114154  gdb_114155               COC1CC2(OC12)C#C       5.40634    0.922830    0.856230   2.7137   77.58 -0.2462  0.0162  0.2624  1352.4664  0.132961 -421.735593 -421.726779 -421.725835 -421.769279  32.517 -1679.745584 -1689.324509 -1698.807425 -1564.743892
114155  gdb_114156               COC1CC2(OC12)C#N       5.43333    0.923620    0.857650   4.6618   71.81 -0.2729 -0.0071  0.2658  1323.6280  0.122676 -437.839060 -437.830594 -437.829650 -437.872594  30.443 -1596.067886 -1604.976004 -1613.865924 -1487.348187
114156  gdb_114157               OCC1CC2(CC12)C#C       4.65540    0.897090    0.821710   1.9036   84.25 -0.2296  0.0397  0.2694  1408.1827  0.157939 -385.822349 -385.813292 -385.812347 -385.856098  34.469 -1870.518988 -1881.723161 -1892.391441 -1742.441891
114157  gdb_114158               OCC1CC2(CC12)C#N       4.66905    0.899860    0.824370   5.3524   78.18 -0.2684  0.0189  0.2873  1376.4316  0.147945 -401.930204 -401.921558 -401.920613 -401.963760  32.158 -1789.594800 -1800.167699 -1810.242983 -1667.773967
114158  gdb_114159               OCC1CC2(CN12)C#C       4.86416    0.933380    0.879930   2.1199   80.27 -0.2415  0.0115  0.2530  1330.9835  0.146517 -401.859908 -401.851147 -401.850203 -401.893340  33.363 -1745.483427 -1755.984163 -1766.060075 -1623.584784
114159  gdb_114160               OCC1CC2(CN12)C#N       4.87499    0.931300    0.877980   3.5569   74.22 -0.2688 -0.0095  0.2593  1306.2168  0.136234 -417.964581 -417.956163 -417.955218 -417.997883  31.268 -1662.562505 -1672.389296 -1681.871585 -1546.959660
114160  gdb_114161               OCC1CC2(NC12)C#C       5.00455    0.891740    0.824410   1.8486   80.82 -0.2246  0.0263  0.2509  1386.4034  0.146678 -401.862025 -401.853141 -401.852196 -401.895622  33.636 -1746.811864 -1757.235416 -1767.310700 -1625.016759
114161  gdb_114162               OCC1CC2(NC12)C#N       5.02257    0.892000    0.825000   2.1463   74.94 -0.2518  0.0047  0.2565  1357.8425  0.136460 -417.967095 -417.958568 -417.957624 -418.000550  31.475 -1664.140063 -1673.898455 -1683.381371 -1548.633226
114162  gdb_114163               OCC1CC2(OC12)C#C       5.16027    0.903590    0.835990   1.1346   76.92 -0.2443  0.0190  0.2633  1359.8675  0.133561 -421.743552 -421.734714 -421.733770 -421.777223  32.917 -1684.739928 -1694.303793 -1703.786709 -1569.728824
114163  gdb_114164               OCC1CC2(OC12)C#N       5.16977    0.905970    0.838340   4.6392   71.08 -0.2785 -0.0043  0.2742  1329.3954  0.123298 -437.847320 -437.838845 -437.837901 -437.880822  30.805 -1601.251111 -1610.153581 -1619.043501 -1492.511331
114164  gdb_114165               OCC1NC2(CC12)C#N       4.33766    0.966180    0.871030   2.6962   74.70 -0.2479 -0.0016  0.2463  1304.9168  0.136901 -417.965149 -417.956853 -417.955909 -417.998378  31.152 -1662.918930 -1672.822277 -1682.305193 -1547.270277
114165  gdb_114166               OCC1OC2(CC12)C#C       4.24045    1.000010    0.891860   2.4425   76.91 -0.2383  0.0093  0.2476  1296.1453  0.134144 -421.740381 -421.731823 -421.730879 -421.773660  32.574 -1682.750097 -1692.489664 -1701.972580 -1567.493009
114166  gdb_114167               OCC1OC2(CC12)C#N       4.28775    0.995770    0.889690   3.8360   70.97 -0.2696 -0.0133  0.2563  1272.2915  0.123847 -437.844099 -437.835882 -437.834938 -437.877243  30.495 -1599.229904 -1608.294272 -1617.184192 -1490.265477
114167  gdb_114168               CCC1CC2(CC12)C=O       3.72848    0.940960    0.823180   3.2798   85.53 -0.2424 -0.0160  0.2264  1452.6950  0.181704 -387.084408 -387.075251 -387.074306 -387.118517  34.323 -2034.620749 -2047.539277 -2059.393549 -1893.398593
114168  gdb_114169               CCC1CC2(CN12)C=O       4.46530    0.932140    0.862760   3.0457   81.41 -0.2438 -0.0305  0.2133  1395.3419  0.169935 -403.120062 -403.111026 -403.110082 -403.154070  33.553 -1908.389783 -1920.495060 -1931.756964 -1773.481624
114169  gdb_114170               CCC1CC2(NC12)C=O       4.00962    0.932270    0.825640   2.8933   83.07 -0.2439 -0.0272  0.2167  1433.7878  0.170126 -403.122571 -403.113560 -403.112616 -403.156554  33.551 -1909.964204 -1922.085167 -1933.347071 -1775.040356
114170  gdb_114171               CCC1CC2(OC12)C=O       4.17131    0.929670    0.828360   2.8042   78.34 -0.2583 -0.0379  0.2204  1416.6956  0.157245 -423.004383 -422.995421 -422.994477 -423.038384  32.927 -1848.071108 -1859.334267 -1870.003175 -1719.896120
114171  gdb_114172               CCC1OC2(CC12)C=O       3.47679    1.049380    0.888320   4.2765   78.66 -0.2451 -0.0260  0.2191  1346.1113  0.157411 -422.999274 -422.990398 -422.989454 -423.033146  32.865 -1844.865165 -1856.182290 -1866.851198 -1716.609228
114172  gdb_114173               COC1CC2(CC12)C=O       4.03203    0.974300    0.859260   2.4621   78.74 -0.2461 -0.0204  0.2256  1362.9248  0.157798 -423.001230 -422.992310 -422.991366 -423.035228  32.632 -1846.092572 -1857.382087 -1868.050995 -1717.915702
114173  gdb_114174               COC1CC2(NC12)C=O       4.23346    0.962570    0.854730   2.2087   76.31 -0.2494 -0.0311  0.2183  1353.9991  0.146072 -439.035314 -439.026515 -439.025571 -439.069259  31.906 -1718.876418 -1729.352681 -1739.428593 -1597.043663
114174  gdb_114175               COC1CC2(OC12)C=O       4.42622    0.957220    0.854740   2.6007   71.63 -0.2586 -0.0418  0.2169  1340.3465  0.133146 -458.916479 -458.907713 -458.906769 -458.950484  31.298 -1656.577324 -1666.185742 -1675.668658 -1541.519784
114175  gdb_114176               OCC1CC2(CC12)C=O       3.81648    0.944630    0.826640   4.3890   78.34 -0.2434 -0.0171  0.2263  1387.9933  0.158254 -423.004156 -422.995207 -422.994263 -423.038167  33.038 -1847.928664 -1859.199980 -1869.868888 -1719.759951
114176  gdb_114177               OCC1CC2(CN12)C=O       4.55125    0.935630    0.866260   2.1785   73.91 -0.2527 -0.0386  0.2141  1330.7106  0.146727 -439.040573 -439.031865 -439.030921 -439.074308  32.109 -1722.176488 -1732.709854 -1742.785766 -1600.211956
114177  gdb_114178               OCC1CC2(NC12)C=O       4.10264    0.928740    0.824060   2.1866   75.59 -0.2451 -0.0329  0.2122  1373.3336  0.146824 -439.042751 -439.033990 -439.033046 -439.076559  32.260 -1723.543202 -1734.043310 -1744.119222 -1601.624479
114178  gdb_114179               OCC1CC2(OC12)C=O       4.26438    0.935650    0.833350   3.3587   71.05 -0.2592 -0.0393  0.2199  1349.8182  0.133762 -458.924165 -458.915395 -458.914450 -458.958100  31.663 -1661.400359 -1671.006266 -1680.488555 -1546.298893
114179  gdb_114180               OCC1OC2(CC12)C=O       3.51248    1.065540    0.900320   4.1276   71.17 -0.2531 -0.0334  0.2197  1274.9907  0.134362 -458.919746 -458.911279 -458.910335 -458.953280  31.255 -1658.627396 -1668.423439 -1677.906355 -1543.274299
114180  gdb_114181               CCC1CC2(CC2)C1=O       3.37009    1.078510    0.919530   2.6921   85.11 -0.2313 -0.0171  0.2142  1360.8419  0.181574 -387.097005 -387.087654 -387.086710 -387.131585  34.782 -2042.525480 -2055.322271 -2067.177171 -1901.598881
114181  gdb_114182               CCC1CC2(CN2)C1=O       3.49882    1.064440    0.904840   3.9425   81.55 -0.2312 -0.0267  0.2045  1351.4671  0.170160 -403.132668 -403.123472 -403.122528 -403.167127  33.935 -1916.300162 -1928.305037 -1939.566941 -1781.675009
114182  gdb_114183               CCC1CC2(CO2)C1=O       3.56982    1.062110    0.902200   3.2304   77.62 -0.2403 -0.0385  0.2019  1333.8831  0.157365 -423.014111 -423.005024 -423.004080 -423.048470  33.206 -1854.175516 -1865.360236 -1876.029144 -1726.225176
114183  gdb_114184               CCC1NC2(CC2)C1=O       3.04109    1.103250    0.909930   2.4430   81.95 -0.2312 -0.0215  0.2097  1357.6112  0.169890 -403.135601 -403.126363 -403.125418 -403.170056  34.272 -1918.140646 -1930.119165 -1941.380442 -1783.512982
114184  gdb_114185               CCC1OC2(CC2)C1=O       2.91304    1.164180    0.939870   1.3316   78.37 -0.2457 -0.0278  0.2179  1311.9567  0.157017 -423.017131 -423.008005 -423.007061 -423.051463  33.505 -1856.070593 -1867.230841 -1877.899749 -1728.103310
114185  gdb_114186               CCN1CC2(C1=O)CC2       3.31528    1.074700    0.920030   3.5314   83.11 -0.2378  0.0357  0.2734  1354.7511  0.170688 -403.162571 -403.153277 -403.152332 -403.197431  33.692 -1935.064564 -1947.007942 -1958.269219 -1800.691041
114186  gdb_114187               CCN1CC2(CN2)C1=O       3.33250    1.078910    0.916170   4.8657   79.44 -0.2382  0.0248  0.2630  1334.7021  0.159326 -419.198397 -419.189280 -419.188335 -419.233069  32.814 -1808.941530 -1820.106797 -1830.775078 -1680.827410
114187  gdb_114188               CCN1CC2(CO2)C1=N       3.37745    1.073290    0.900750   4.0151   80.45 -0.2237  0.0210  0.2448  1341.9466  0.158269 -419.173392 -419.164187 -419.163243 -419.208549  33.169 -1793.250667 -1804.360714 -1815.029622 -1665.440889
114188  gdb_114189               CCN1CC2(CO2)C1=O       3.36851    1.083270    0.918460   4.0796   75.65 -0.2468  0.0122  0.2590  1312.9704  0.146636 -439.080664 -439.071671 -439.070727 -439.115220  32.048 -1747.333951 -1757.688477 -1767.764389 -1625.884604
114189  gdb_114190               COC1CC2(CC2)C1=O       3.52061    1.108410    0.938420   2.1117   78.61 -0.2218 -0.0271  0.1947  1296.9513  0.157493 -423.007454 -422.998280 -422.997336 -423.041973  33.262 -1849.998188 -1861.128316 -1871.797224 -1722.148250
114190  gdb_114191               COC1CC2(CN2)C1=O       3.60920    1.102080    0.931400   3.4419   74.97 -0.2237 -0.0363  0.1874  1280.5733  0.146118 -439.042753 -439.033756 -439.032812 -439.077034  32.397 -1723.544457 -1733.896473 -1743.972385 -1601.922545
114191  gdb_114192               COC1CC2(CO2)C1=O       3.67415    1.102290    0.931340   3.1470   71.03 -0.2310 -0.0481  0.1829  1260.9957  0.133304 -458.923592 -458.914706 -458.913762 -458.957746  31.674 -1661.040796 -1670.573913 -1680.056829 -1546.076754
114192  gdb_114193               OCC1CC2(CC2)C1=O       3.44714    1.110740    0.943640   3.6904   77.75 -0.2435 -0.0290  0.2145  1276.7719  0.158682 -423.020091 -423.011240 -423.010295 -423.054116  32.989 -1857.928020 -1869.260832 -1879.929113 -1729.768092
114193  gdb_114194               OCC1CC2(CN2)C1=O       3.58795    1.095150    0.928530   4.4296   74.24 -0.2435 -0.0382  0.2053  1267.0577  0.147281 -439.055649 -439.046969 -439.046025 -439.089480  32.126 -1731.636813 -1742.187750 -1752.263662 -1609.732522
114194  gdb_114195               OCC1CC2(CO2)C1=O       3.65800    1.093320    0.926030   3.3857   70.41 -0.2530 -0.0497  0.2033  1249.2877  0.134502 -458.936852 -458.928284 -458.927340 -458.970574  31.395 -1669.361565 -1679.094230 -1688.577146 -1554.126440
114195  gdb_114196               OCC1NC2(CC2)C1=O       2.89928    1.171420    0.949590   3.0155   74.37 -0.2437 -0.0296  0.2141  1258.5608  0.147121 -439.057450 -439.048700 -439.047756 -439.091449  32.424 -1732.766957 -1743.273968 -1753.349880 -1610.968088
114196  gdb_114197               OCC1OC2(CC2)C1=O       2.87554    1.202220    0.959870   2.1701   70.91 -0.2517 -0.0364  0.2152  1234.0238  0.133975 -458.937466 -458.928758 -458.927813 -458.971434  31.877 -1669.746856 -1679.391669 -1688.873958 -1554.666098
114197  gdb_114198                CC1C(CO)CC11CC1       2.59004    1.156800    0.968360   1.3337   85.85 -0.2578  0.0783  0.3361  1339.5034  0.204928 -388.262290 -388.252537 -388.251593 -388.296798  37.246 -2145.900685 -2160.222323 -2173.263215 -1991.557944
114198  gdb_114199                CC1C(CO)CC11CO1       2.62211    1.160980    0.966080   2.7492   78.42 -0.2546  0.0713  0.3259  1298.5631  0.181097 -424.189314 -424.179851 -424.178907 -424.223562  35.544 -1963.774355 -1976.500238 -1988.355138 -1822.383400
114199  gdb_114200                CC1C(CO)OC11CC1       2.59145    1.235290    0.991170   2.5684   78.59 -0.2307  0.0700  0.3007  1279.3789  0.181323 -424.191365 -424.181990 -424.181046 -424.225815  35.445 -1965.061376 -1977.842480 -1989.697380 -1823.797178
114200  gdb_114201                CCC1CC2(CC2)C1C       2.59263    1.132190    0.951520   0.2086   93.06 -0.2573  0.0859  0.3432  1411.2348  0.228645 -352.341508 -352.331629 -352.330685 -352.375988  38.378 -2331.943926 -2347.964230 -2362.191115 -2164.468676
114201  gdb_114202                CCC1CC2(CC2)C1O       2.69624    1.137070    0.968570   1.4121   85.96 -0.2480  0.0737  0.3217  1358.0280  0.205168 -388.270196 -388.260544 -388.259600 -388.304606  37.095 -2150.861771 -2165.246787 -2178.287679 -1996.457534
114202  gdb_114203                CCC1CC2(CN2)C1O       3.16110    1.047220    0.889040   2.3496   83.26 -0.2382  0.0651  0.3033  1400.2431  0.193656 -404.307364 -404.297778 -404.296834 -404.341770  36.301 -2025.580854 -2039.118106 -2051.566002 -1877.551481
114203  gdb_114204                CCC1CC2(CO2)C1C       3.09066    1.037140    0.874670   1.8025   86.06 -0.2547  0.0732  0.3279  1431.8157  0.204434 -388.268765 -388.258986 -388.258042 -388.303443  36.882 -2149.963806 -2164.269128 -2177.310020 -1995.727741
114204  gdb_114205                CCC1CC2(CO2)C1O       2.76342    1.185830    1.022990   1.9217   78.73 -0.2542  0.0664  0.3206  1278.5187  0.181324 -424.196288 -424.187012 -424.186067 -424.230383  35.222 -1968.150603 -1980.993830 -1992.848102 -1826.663639
114205  gdb_114206                CCC1OC2(CC2)C1C       2.70122    1.169340    0.950010   1.5935   86.28 -0.2213  0.0840  0.3053  1370.5540  0.204210 -388.269703 -388.259859 -388.258915 -388.304797  37.136 -2150.552409 -2164.816944 -2177.857836 -1996.577388
114206  gdb_114207                CCC1OC2(CC2)C1O       2.73759    1.193500    0.981290   0.5111   79.19 -0.2312  0.0657  0.2969  1306.7829  0.180797 -424.196147 -424.186613 -424.185669 -424.230873  35.794 -1968.062124 -1980.743454 -1992.598354 -1826.971118
114207  gdb_114208                CCN1CC2(CO2)C1C       3.06259    1.079140    0.891650   2.1578   84.19 -0.2146  0.0831  0.2977  1397.7036  0.192127 -404.307777 -404.298025 -404.297081 -404.342480  36.130 -2025.840015 -2039.273101 -2051.720997 -1877.997013
114208  gdb_114209                COC1CC2(CC2)C1C       3.14476    1.079890    0.912730   0.9826   86.97 -0.2414  0.0797  0.3211  1389.4800  0.204313 -388.259275 -388.249432 -388.248488 -388.294088  36.938 -2144.008745 -2158.273907 -2171.314799 -1989.857394
114209  gdb_114210                COC1CC2(CC2)C1O       2.75976    1.232530    1.059170   2.4623   79.64 -0.2447  0.0749  0.3195  1247.3474  0.181363 -424.187644 -424.178315 -424.177371 -424.221770  35.259 -1962.726415 -1975.536384 -1987.391284 -1821.258904
114210  gdb_114211                COC1CC2(CN2)C1O       2.73290    1.274480    1.097220   3.4216   76.15 -0.2416  0.0738  0.3153  1204.0514  0.169866 -440.227280 -440.218002 -440.217058 -440.261409  34.490 -1838.994191 -1850.946982 -1862.208886 -1703.905936
114211  gdb_114212                COC1CC2(CO2)C1C       3.28122    1.086230    0.920970   2.3356   79.57 -0.2514  0.0671  0.3185  1338.2896  0.180354 -424.185247 -424.175644 -424.174700 -424.219906  35.289 -1961.222276 -1973.860307 -1985.715207 -1820.089227
114212  gdb_114213                COC1CC2(CO2)C1O       2.73702    1.287880    1.102450   2.7822   72.54 -0.2487  0.0614  0.3101  1184.2491  0.156976 -460.109394 -460.100139 -460.099195 -460.143631  33.909 -1777.290603 -1788.369275 -1799.038183 -1649.007683
114213  gdb_114214                OCC1CC2(CC2)C1O       2.72525    1.154860    0.982810   1.6203   78.80 -0.2447  0.0592  0.3038  1288.0855  0.181599 -424.189752 -424.180254 -424.179310 -424.224078  35.954 -1964.049204 -1976.753124 -1988.608024 -1822.707195
114214  gdb_114215                OCC1CC2(CN2)C1O       2.81345    1.166210    1.002520   3.7862   74.81 -0.2440  0.0616  0.3056  1250.4235  0.170855 -440.234942 -440.225866 -440.224921 -440.268919  34.474 -1843.802165 -1855.881713 -1867.142989 -1708.618528
114215  gdb_114216                OCC1CC2(CO2)C1O       2.79489    1.191180    1.024820   3.1291   71.23 -0.2518  0.0554  0.3073  1218.9977  0.157969 -460.116351 -460.107313 -460.106368 -460.150292  33.942 -1781.656183 -1792.871024 -1803.539305 -1653.187521
114216  gdb_114217                OCC1OC2(CC2)C1O       2.67161    1.261400    1.026840   2.8506   71.90 -0.2333  0.0524  0.2857  1214.6406  0.157746 -460.115937 -460.106817 -460.105873 -460.150070  34.189 -1781.396395 -1792.559780 -1803.228688 -1653.048214
114217  gdb_114218               CCC1CC2(CC2)C=C1       4.46594    0.896080    0.821710   0.1698   93.70 -0.2181  0.0267  0.2448  1514.7880  0.206366 -351.162433 -351.153336 -351.152392 -351.196526  35.418 -2219.915371 -2234.649283 -2247.690175 -2065.568238
114218  gdb_114219               CCC1CC2(CN2)C=C1       4.55447    0.898830    0.822430   1.7542   89.61 -0.2238  0.0200  0.2438  1487.3259  0.195221 -367.204118 -367.195205 -367.194260 -367.238008  34.458 -2097.468913 -2111.429106 -2123.876374 -1949.371769
114219  gdb_114220               CCC1CC2(CO2)C=C1       4.58942    0.904070    0.827180   1.9772   85.95 -0.2392  0.0098  0.2490  1462.3963  0.182419 -387.088695 -387.079847 -387.078902 -387.122795  33.742 -2037.310880 -2050.423308 -2062.277581 -1896.083077
114220  gdb_114221               CCC1OC2(CC2)C=C1       3.20743    1.153930    0.956190   1.2404   86.79 -0.2091  0.0169  0.2261  1321.2849  0.181697 -387.087560 -387.078667 -387.077722 -387.121473  34.230 -2036.598657 -2049.682847 -2061.537120 -1895.253510
114221  gdb_114222               COC1CC2(CC2)C=C1       4.55924    0.940400    0.859480   0.9837   87.24 -0.2267  0.0188  0.2455  1423.8985  0.182389 -387.077471 -387.068566 -387.067621 -387.111746  33.788 -2030.267719 -2043.344379 -2055.198652 -1889.149730
114222  gdb_114223               COC1CC2(CN2)C=C1       4.66794    0.941990    0.858560   1.9039   83.09 -0.2300  0.0126  0.2426  1398.2829  0.171287 -403.118894 -403.110200 -403.109256 -403.152691  32.813 -1907.656853 -1919.976737 -1931.238641 -1772.616289
114223  gdb_114224               COC1CC2(CO2)C=C1       4.74831    0.943610    0.859700   2.7346   79.49 -0.2489  0.0025  0.2514  1377.7112  0.158452 -423.002996 -422.994388 -422.993444 -423.036829  32.102 -1847.200753 -1858.686051 -1869.354959 -1718.920343
114224  gdb_114225               COC1OC2(CC2)C=C1       3.35819    1.208330    1.014370   0.7523   79.73 -0.2265  0.0084  0.2350  1231.5426  0.158231 -423.009101 -423.000555 -422.999611 -423.042573  32.348 -1851.031696 -1862.555899 -1873.224807 -1722.524755
114225  gdb_114226               OCC1CC2(CC2)C=C1       4.56149    0.905030    0.829740   1.3609   86.25 -0.2180  0.0283  0.2463  1440.0600  0.182908 -387.084092 -387.075207 -387.074263 -387.118054  34.137 -2034.422456 -2047.511666 -2059.366566 -1893.108057
114226  gdb_114227               OCC1CC2(CN2)C=C1       4.65878    0.907890    0.830480   2.2477   82.21 -0.2238  0.0214  0.2452  1412.6851  0.171770 -403.125661 -403.116969 -403.116024 -403.159351  33.169 -1911.903206 -1924.224346 -1935.485622 -1776.795499
114227  gdb_114228               OCC1CC2(CO2)C=C1       4.66707    0.915960    0.838330   1.5357   78.52 -0.2392  0.0111  0.2504  1384.9911  0.159000 -423.010451 -423.001838 -423.000894 -423.044327  32.438 -1851.878833 -1863.360993 -1874.029901 -1723.625406
114228  gdb_114229               OCC1OC2(CC2)C=C1       3.27745    1.217520    1.105420   1.7826   78.79 -0.2197  0.0118  0.2315  1177.2835  0.158811 -423.010108 -423.001722 -423.000777 -423.043372  32.420 -1851.663597 -1863.288202 -1873.956482 -1723.026135
114229  gdb_114230                CC1CC11CC(CO)C1       4.05873    0.800350    0.760100   1.3525   87.25 -0.2510  0.0768  0.3278  1607.8116  0.204727 -388.265047 -388.255133 -388.254188 -388.300313  37.213 -2147.630727 -2161.851336 -2174.891601 -1993.763638
114230  gdb_114231                CC1CC11CC(CO)O1       3.35169    0.939430    0.910480   2.4983   79.44 -0.2292  0.0696  0.2988  1410.8127  0.181270 -424.194079 -424.184679 -424.183734 -424.228791  35.309 -1966.764436 -1979.529851 -1991.384124 -1825.664644
114231  gdb_114232                CC1NC11CC(CO)C1       3.15479    0.938630    0.876800   1.8301   83.09 -0.2346  0.0753  0.3100  1442.0821  0.193338 -404.310857 -404.301131 -404.300187 -404.345816  36.430 -2027.772743 -2041.222144 -2053.670040 -1880.090383
114232  gdb_114233                CC1OC11CC(CO)C1       3.27769    0.926940    0.872100   2.8142   79.24 -0.2538  0.0730  0.3268  1430.9066  0.180582 -424.196707 -424.187092 -424.186148 -424.231518  35.728 -1968.413529 -1981.044030 -1992.898931 -1827.375861
114233  gdb_114234                CCC1CC2(C1)OC2C       3.00149    0.972520    0.854090   1.8277   86.26 -0.2529  0.0777  0.3306  1487.4296  0.203965 -388.275942 -388.266086 -388.265142 -388.311089  37.038 -2154.467438 -2168.724442 -2181.765334 -2000.525675
114234  gdb_114235                CCC1CC2(CC2C)C1       3.59430    0.829910    0.765840   0.1353   94.40 -0.2500  0.0884  0.3384  1658.0743  0.228068 -352.344765 -352.334621 -352.333677 -352.380119  38.546 -2333.987723 -2349.841737 -2364.068621 -2167.060916
114235  gdb_114236                CCC1CC2(CC2C)O1       3.52144    0.895520    0.866580   1.4750   87.11 -0.2194  0.0833  0.3027  1518.4403  0.204071 -388.272184 -388.262289 -388.261345 -388.307432  37.085 -2152.109259 -2166.341791 -2179.382683 -1998.230874
114236  gdb_114237                CCC1CC2(CC2O)C1       2.94092    1.000740    0.871830   1.1972   86.76 -0.2458  0.0799  0.3256  1457.0447  0.204581 -388.266018 -388.256222 -388.255277 -388.301237  37.233 -2148.240038 -2162.534693 -2175.574958 -1994.343456
114237  gdb_114238                CCC1CC2(CC2O)O1       3.53873    0.917240    0.883610   1.2440   80.01 -0.2230  0.0695  0.2925  1445.1602  0.180559 -424.192983 -424.183432 -424.182488 -424.227822  35.808 -1966.076686 -1978.747348 -1990.602248 -1825.056588
114238  gdb_114239                CCN1CC2(C1)OC2C       4.06364    0.852950    0.788670   2.3254   84.53 -0.2131  0.0846  0.2977  1562.6036  0.192089 -404.309178 -404.299423 -404.298479 -404.344015  36.091 -2026.719156 -2040.150358 -2052.598254 -1878.960239
114239  gdb_114240                CN1CC11CC(CO)C1       4.23713    0.812810    0.774430   1.3303   83.76 -0.2271  0.0723  0.2994  1558.7759  0.193231 -404.300816 -404.291192 -404.290247 -404.335563  36.168 -2021.471925 -2034.985332 -2047.432600 -1873.656533
114240  gdb_114241                COC1CC2(C1)NC2C       4.07883    0.842520    0.783820   0.4782   84.31 -0.2333  0.0786  0.3118  1560.6624  0.192836 -404.305490 -404.295754 -404.294810 -404.340472  36.132 -2024.404902 -2037.848028 -2050.295924 -1876.736974
114241  gdb_114242                COC1CC2(C1)OC2C       3.18302    1.001370    0.883830   1.7619   79.99 -0.2507  0.0704  0.3212  1410.9679  0.179920 -424.191023 -424.181410 -424.180466 -424.225988  35.455 -1964.846768 -1977.478524 -1989.333424 -1823.905737
114242  gdb_114243                COC1CC2(CC2C)C1       3.89098    0.847250    0.787290   0.9762   87.82 -0.2410  0.0842  0.3252  1577.1991  0.204226 -388.260860 -388.250989 -388.250045 -388.295897  36.887 -2145.003347 -2159.250939 -2172.291831 -1990.992558
114243  gdb_114244                COC1CC2(CC2O)C1       3.93988    0.855850    0.791820   1.0202   80.40 -0.2417  0.0734  0.3151  1513.3778  0.180680 -424.182218 -424.172655 -424.171711 -424.217019  35.601 -1959.321551 -1971.984683 -1983.839583 -1818.277609
114244  gdb_114245                OCC1CC2(CC2O)C1       2.87397    1.036060    0.892780   0.8544   79.25 -0.2310  0.0726  0.3036  1372.3656  0.180746 -424.184959 -424.175102 -424.174158 -424.220447  36.256 -1961.041554 -1973.520198 -1985.375098 -1820.428709
114245  gdb_114246                OCC1CC2(CC2O)O1       3.40188    0.959380    0.926170   2.9746   72.40 -0.2324  0.0590  0.2915  1342.0887  0.157700 -460.114861 -460.105784 -460.104840 -460.149204  34.066 -1780.721195 -1791.911563 -1802.580471 -1652.504791
114246  gdb_114247                CCC1CC2(C1)CCC2       4.26239    0.820190    0.797870   0.0815   93.59 -0.2631  0.0874  0.3505  1611.7736  0.229256 -352.345336 -352.335803 -352.334859 -352.379945  36.870 -2334.346030 -2350.583453 -2364.810337 -2166.951729
114247  gdb_114248                CCC1CC2(CCC2)O1       4.29440    0.891510    0.877330   1.3955   86.38 -0.2359  0.0785  0.3144  1483.2991  0.205411 -388.279100 -388.269801 -388.268857 -388.313856  35.333 -2156.449111 -2171.055638 -2184.096530 -2002.261992
114248  gdb_114249                CCC1CC2(CCO2)C1       4.69811    0.817240    0.804390   1.5883   86.44 -0.2358  0.0784  0.3142  1565.3514  0.205537 -388.273478 -388.264143 -388.263199 -388.308230  35.204 -2152.921256 -2167.505192 -2180.546084 -1998.731627
114249  gdb_114250                CCC1CC2(C1)COC2       4.72805    0.791660    0.777800   2.0641   85.93 -0.2410  0.0709  0.3119  1589.4090  0.205436 -388.263951 -388.254524 -388.253580 -388.299119  35.066 -2146.942977 -2161.469183 -2174.510075 -1993.014392
114250  gdb_114251                CCC1CC2(COC2)O1       4.35323    0.889190    0.865720   2.4945   78.81 -0.2474  0.0639  0.3113  1444.1001  0.181503 -424.195381 -424.186225 -424.185281 -424.230332  33.592 -1967.581452 -1980.499980 -1992.354880 -1826.631636
114251  gdb_114252                CCN1CC2(C1)CCO2       4.88859    0.852050    0.836890   2.2456   84.08 -0.2102  0.0785  0.2887  1502.9000  0.193471 -404.306709 -404.297465 -404.296521 -404.341307  34.318 -2025.169836 -2038.921696 -2051.369592 -1877.260944
114252  gdb_114253                COC1CC2(C1)CCC2       4.85017    0.828240    0.821600   1.0413   86.97 -0.2416  0.0869  0.3285  1533.5684  0.205475 -388.261515 -388.252252 -388.251307 -388.295882  35.199 -2145.414365 -2160.043483 -2173.083747 -1990.983146
114253  gdb_114254                COC1CC2(CCO2)C1       5.00205    0.844080    0.835670   2.3247   79.73 -0.2376  0.0719  0.3095  1476.0057  0.181551 -424.188788 -424.179709 -424.178765 -424.223311  33.606 -1963.444286 -1976.411132 -1988.266032 -1822.225895
114254  gdb_114255                COC1CC2(C1)COC2       5.05469    0.815930    0.806210   1.9622   79.33 -0.2433  0.0700  0.3133  1500.0525  0.181542 -424.180003 -424.170837 -424.169893 -424.214893  33.438 -1957.931619 -1970.843872 -1982.698772 -1816.943524
114255  gdb_114256              C1CC2(C1)CC(C2)CO       4.73311    0.800040    0.790760   1.2759   86.52 -0.2594  0.0772  0.3366  1559.0879  0.205865 -388.265556 -388.256242 -388.255298 -388.300029  35.576 -2147.950129 -2162.547244 -2175.588136 -1993.585425
114256  gdb_114257                OCC1CC2(CCC2)O1       4.15990    0.930720    0.907620   2.5435   78.79 -0.2434  0.0664  0.3098  1383.7427  0.182655 -424.201076 -424.192290 -424.191345 -424.235241  33.535 -1971.155116 -1984.305822 -1996.160095 -1829.712078
114257  gdb_114258                OCC1CC2(CCO2)C1       4.83772    0.817320    0.805300   1.2584   79.37 -0.2365  0.0763  0.3128  1499.4060  0.182055 -424.193888 -424.184749 -424.183805 -424.228562  33.942 -1966.644581 -1979.573777 -1991.428677 -1825.520945
114258  gdb_114259                C1C(CC12COC2)CO       4.87562    0.791150    0.778290   2.8488   78.88 -0.2413  0.0711  0.3124  1523.1803  0.182005 -424.184161 -424.174950 -424.174006 -424.219182  33.780 -1960.540801 -1973.424816 -1985.279716 -1819.634910
114259  gdb_114260                OCC1CC2(COC2)O1       4.23982    0.924600    0.892160   1.7995   71.35 -0.2537  0.0541  0.3078  1348.8913  0.158640 -460.116823 -460.108150 -460.107206 -460.151199  31.860 -1781.952368 -1793.396249 -1804.065157 -1653.756671
114260  gdb_114261              CCC1CC23CC(C2)C13       3.99691    1.082260    1.027830   0.3273   91.95 -0.2276  0.0776  0.3052  1301.8747  0.206759 -351.038597 -351.030303 -351.029359 -351.071329  33.623 -2142.207167 -2157.444968 -2170.485860 -1987.005993
114261  gdb_114262              CCC1CC23CC(C2)N13       3.14241    1.350070    1.173190   1.1923   88.09 -0.2024  0.0800  0.2824  1167.7033  0.194418 -367.077991 -367.069773 -367.068829 -367.110666  33.250 -2018.323085 -2032.719397 -2045.167293 -1869.463518
114262  gdb_114263              CCC1CC23CC(O2)C13       4.06278    1.154020    1.095790   1.7168   84.19 -0.2264  0.0705  0.2969  1215.7425  0.182002 -386.965806 -386.957690 -386.956746 -386.998254  32.579 -1960.196926 -1973.768691 -1985.623591 -1817.932479
114263  gdb_114264              CCC1CC23CN(C2)C13       4.10395    1.083600    1.024220   2.0104   88.24 -0.2049  0.0537  0.2587  1283.1746  0.194837 -367.056018 -367.047745 -367.046801 -367.088798  33.112 -2004.534830 -2018.896628 -2031.344524 -1855.741151
114264  gdb_114265              CCC1OC23CC(C2)C13       4.20403    1.125000    1.084390   1.4598   84.26 -0.2386  0.0634  0.3019  1229.5437  0.182726 -386.954704 -386.946684 -386.945740 -386.987139  32.285 -1953.230322 -1966.862327 -1978.717227 -1810.957716
114265  gdb_114266              CCC1OC23CN(C2)C13       4.36432    1.116890    1.073540   0.5597   80.98 -0.2241  0.0312  0.2552  1216.1971  0.170597 -402.973064 -402.965025 -402.964081 -403.005558  31.886 -1816.147215 -1828.878118 -1840.140022 -1680.289007
114266  gdb_114267              CCN1CC23CC(O2)C13       4.65849    1.076390    1.042430   2.4236   82.17 -0.2065  0.0645  0.2711  1243.3745  0.169635 -402.993770 -402.985738 -402.984794 -403.026293  31.800 -1829.140417 -1841.875712 -1853.137616 -1693.300406
114267  gdb_114268              COC1CC23CC(C2)C13       3.99237    1.198140    1.127650   1.2569   85.33 -0.2280  0.0717  0.2997  1183.6178  0.182880 -386.957101 -386.949131 -386.948187 -386.989421  31.851 -1954.734461 -1968.397842 -1980.252742 -1812.389692
114268  gdb_114269              COC1CC23CC(O2)C13       4.17751    1.228020    1.162950   2.2909   78.01 -0.2225  0.0651  0.2876  1131.4841  0.157804 -422.876774 -422.868878 -422.867934 -422.909104  30.956 -1767.995312 -1779.927396 -1790.596304 -1638.771756
114269  gdb_114270              COC1CC23CN(C2)C13       4.09846    1.197700    1.121360   2.9351   81.67 -0.2065  0.0477  0.2542  1167.2200  0.170927 -402.973157 -402.965200 -402.964256 -403.005523  31.368 -1816.205574 -1828.987932 -1840.249836 -1680.267044
114270  gdb_114271              OCC1CC23CC(C2)C13       4.08350    1.087760    1.031620   1.1270   84.71 -0.2307  0.0702  0.3009  1238.9515  0.183291 -386.959349 -386.951266 -386.950321 -386.991917  32.355 -1956.145101 -1969.737573 -1981.591846 -1813.955954
114271  gdb_114272              OCC1CC23CC(C2)N13       4.08267    1.124620    1.063500   0.6451   81.11 -0.2080  0.0639  0.2719  1197.1028  0.171061 -402.998347 -402.990374 -402.989430 -403.030819  31.944 -1832.012526 -1844.784844 -1856.046748 -1696.140512
114272  gdb_114273              OCC1CC23CC(O2)C13       4.16098    1.163480    1.103070   1.1258   76.92 -0.2286  0.0688  0.2974  1152.3710  0.158573 -422.887181 -422.879251 -422.878306 -422.919548  31.329 -1774.525799 -1786.436547 -1797.104827 -1645.325460
114273  gdb_114274              OCC1CC23CN(C2)C13       4.19119    1.089950    1.028940   1.5094   80.99 -0.2075  0.0514  0.2589  1219.4882  0.171372 -402.976463 -402.968410 -402.967466 -403.009045  31.837 -1818.280119 -1831.002236 -1842.264140 -1682.477131
114274  gdb_114275              OCC1OC23CC(C2)C13       4.26328    1.142450    1.103630   2.4570   76.64 -0.2445  0.0568  0.3013  1158.0165  0.159829 -422.876569 -422.868998 -422.868054 -422.908579  30.600 -1767.866673 -1780.002697 -1790.671605 -1638.442314
114275  gdb_114276              OCC1OC23CN(C2)C13       4.43263    1.133220    1.091650   1.3526   73.46 -0.2315  0.0242  0.2556  1144.8860  0.147642 -438.894427 -438.886832 -438.885888 -438.926496  30.220 -1630.468557 -1641.700341 -1651.776253 -1507.458596
114276  gdb_114277                 CCC1CC2=CCCC12       3.15720    1.134190    1.014410   0.4618   92.37 -0.2196  0.0262  0.2458  1319.6162  0.207283 -351.147780 -351.139107 -351.138163 -351.181045  34.164 -2210.720482 -2225.720457 -2238.761349 -2055.853771
114277  gdb_114278                 CCC1CC2=CCOC12       3.05050    1.228110    1.101400   1.3268   84.87 -0.2248  0.0097  0.2346  1222.0614  0.183073 -387.065742 -387.057221 -387.056277 -387.099040  32.638 -2022.907666 -2036.225289 -2048.080189 -1881.176601
114278  gdb_114279                 CCC1OC2=NCCC12       3.60664    1.153410    1.036170   3.6884   79.85 -0.2438  0.0223  0.2661  1244.5867  0.172191 -403.136757 -403.128507 -403.127563 -403.169781  31.607 -1918.866046 -1931.464544 -1942.726448 -1783.340417
114279  gdb_114280                 COC1CC2=CCCC12       3.17731    1.232680    1.085550   1.2083   86.15 -0.2210  0.0243  0.2453  1223.7368  0.183176 -387.062861 -387.054385 -387.053440 -387.096050  32.570 -2021.099812 -2034.445674 -2046.299946 -1879.300349
114280  gdb_114281                 COC1CC2=CCOC12       3.05484    1.334680    1.192040   2.1652   78.92 -0.2238  0.0096  0.2335  1129.6472  0.158968 -422.975798 -422.967499 -422.966555 -423.008994  31.000 -1830.133764 -1841.812961 -1852.481869 -1701.453630
114281  gdb_114282                 OCC1CC2=CCCC12       3.21749    1.146310    1.028940   1.3235   85.08 -0.2212  0.0252  0.2465  1251.4896  0.183863 -387.068288 -387.059824 -387.058880 -387.101416  32.892 -2024.505304 -2037.858695 -2049.713595 -1882.667562
114282  gdb_114283                 OCC1CC2=CCOC12       3.12010    1.241380    1.120300   1.1932   77.61 -0.2276  0.0085  0.2361  1155.0807  0.159773 -422.986239 -422.977980 -422.977036 -423.019262  31.318 -1836.685585 -1848.389883 -1859.058791 -1707.896893
114283  gdb_114284                 OCC1OC2=NCCC12       3.65034    1.170580    1.053100   3.1202   72.28 -0.2498  0.0131  0.2629  1174.9571  0.149225 -439.057412 -439.049597 -439.048653 -439.089993  29.982 -1732.743112 -1743.836843 -1753.912755 -1610.054435
114284  gdb_114285               CCC1CC2C(C#C)C12       2.24910    1.387180    1.048250   0.8194   88.23 -0.2414  0.0490  0.2904  1249.3561  0.181686 -349.895798 -349.886657 -349.885713 -349.929624  35.237 -2052.942129 -2065.871325 -2077.726225 -1911.798412
114285  gdb_114286               CCC1CC2C(C#C)N12       2.27602    1.436510    1.076770   1.4521   84.91 -0.2271  0.0293  0.2565  1209.3791  0.169945 -365.931729 -365.922708 -365.921764 -365.965394  34.453 -1926.884984 -1939.000300 -1950.262204 -1792.017612
114286  gdb_114287               CCC1CC2C(C#N)C12       2.28543    1.402690    1.064120   4.1168   82.74 -0.2815  0.0308  0.3122  1215.7672  0.171518 -366.004743 -365.995976 -365.995032 -366.038357  33.080 -1972.701926 -1984.976629 -1996.238533 -1837.802551
114287  gdb_114288               CCC1CC2C(C#N)N12       2.30747    1.457800    1.095840   3.0891   79.45 -0.2526  0.0087  0.2612  1174.6348  0.159667 -382.038664 -382.029993 -382.029049 -382.072175  32.365 -1845.383487 -1856.829251 -1867.498159 -1716.796853
114288  gdb_114289               CCC1CN2C(C#C)C12       2.30621    1.400250    1.059830   1.5797   84.52 -0.2296  0.0304  0.2600  1220.8487  0.170113 -365.932039 -365.923058 -365.922113 -365.965703  34.303 -1927.079511 -1939.219928 -1950.481205 -1792.211512
114289  gdb_114290               CCC1CN2C(C#N)C12       2.34495    1.416830    1.076630   3.2844   79.09 -0.2551  0.0089  0.2640  1187.2623  0.159793 -382.038589 -382.029942 -382.028997 -382.072168  32.231 -1845.336424 -1856.797248 -1867.465529 -1716.792460
114290  gdb_114291               CCC1OC2C(C#C)C12       2.30590    1.457350    1.081350   1.6892   81.53 -0.2314  0.0459  0.2772  1189.2555  0.157526 -385.813330 -385.804456 -385.803512 -385.846913  33.724 -1864.859484 -1876.178491 -1886.847399 -1736.678221
114291  gdb_114292               CCC1OC2C(C#N)C12       2.33426    1.480780    1.100470   4.5890   76.12 -0.2580  0.0259  0.2840  1154.2297  0.147271 -401.921524 -401.913006 -401.912062 -401.954989  31.595 -1784.148022 -1794.801242 -1804.877154 -1662.270086
114292  gdb_114293               CCN1CC2C(C#N)C12       2.43380    1.399950    1.079180   3.5203   80.49 -0.2202  0.0274  0.2476  1184.5490  0.159515 -382.038637 -382.029981 -382.029037 -382.072187  32.316 -1845.366545 -1856.821721 -1867.490629 -1716.804383
114293  gdb_114294               COC1CC2C(C#C)C12       2.27506    1.538030    1.128590   1.6239   81.52 -0.2378  0.0533  0.2911  1152.4512  0.157728 -385.812054 -385.803166 -385.802222 -385.845712  33.500 -1864.058783 -1875.369005 -1886.037913 -1735.924582
114294  gdb_114295               COC1CC2C(C#N)C12       2.28045    1.592810    1.159590   4.6192   76.20 -0.2575  0.0344  0.2919  1110.6885  0.147559 -401.921057 -401.912539 -401.911595 -401.954530  31.357 -1783.854975 -1794.508195 -1804.584107 -1661.982059
114295  gdb_114296               COC1CN2C(C#C)C12       2.33161    1.549480    1.137610   1.6881   77.97 -0.2341  0.0324  0.2665  1126.8763  0.146024 -401.846975 -401.838210 -401.837266 -401.880591  32.628 -1737.367853 -1747.866079 -1757.941991 -1615.584671
114296  gdb_114297               COC1CN2C(C#N)C12       2.33970    1.606920    1.170550   3.6652   72.66 -0.2559  0.0111  0.2670  1084.4385  0.135779 -417.953475 -417.945081 -417.944137 -417.986862  30.541 -1655.593390 -1665.435241 -1674.918157 -1540.043883
114297  gdb_114298               OCC1CC2C(C#C)C12       2.29691    1.386760    1.049010   0.7973   81.22 -0.2437  0.0455  0.2892  1196.1504  0.158336 -385.816219 -385.807297 -385.806353 -385.849842  33.957 -1866.672358 -1877.961245 -1888.630153 -1738.516195
114298  gdb_114299               OCC1CC2C(C#C)N12       2.16725    1.530360    1.159970   2.4508   77.64 -0.2369  0.0221  0.2590  1120.7011  0.146801 -401.852893 -401.844195 -401.843251 -401.886347  32.998 -1741.081451 -1751.621720 -1761.697632 -1619.196613
114299  gdb_114300               OCC1CC2C(C#N)C12       2.33106    1.409070    1.068240   3.2164   75.73 -0.2664  0.0272  0.2936  1159.9822  0.148131 -401.925123 -401.916564 -401.915620 -401.958610  31.800 -1786.406426 -1797.033919 -1807.109831 -1664.542296
114300  gdb_114301               OCC1CC2C(C#N)N12       2.20953    1.529900    1.168740   3.5408   72.23 -0.2625  0.0011  0.2636  1094.5331  0.136377 -417.958805 -417.950433 -417.949489 -417.992076  31.003 -1658.938013 -1668.793670 -1678.276586 -1543.315715
114301  gdb_114302               OCC1CN2C(C#C)C12       2.36151    1.395330    1.059210   2.4095   77.59 -0.2317  0.0283  0.2600  1169.0573  0.146657 -401.852097 -401.843302 -401.842358 -401.885699  33.050 -1740.581954 -1751.061354 -1761.137266 -1618.789987
114302  gdb_114303               OCC1CN2C(C#N)C12       2.39879    1.417620    1.078460   2.7366   72.15 -0.2566  0.0065  0.2631  1133.4930  0.136377 -417.958516 -417.950076 -417.949132 -417.991952  30.959 -1658.756663 -1668.569649 -1678.052565 -1543.237904
114303  gdb_114304               OCC1NC2C(C#N)C12       2.31852    1.494610    1.113850   5.3751   72.18 -0.2443  0.0275  0.2718  1111.1270  0.137054 -417.960446 -417.952192 -417.951248 -417.993686  30.896 -1659.967755 -1669.897458 -1679.380374 -1544.326004
114304  gdb_114305               OCC1OC2C(C#C)C12       2.33748    1.477680    1.095490   2.3992   74.12 -0.2392  0.0391  0.2783  1128.2260  0.134463 -421.734345 -421.725830 -421.724886 -421.767709  32.176 -1678.962453 -1688.729003 -1698.211919 -1563.758703
114305  gdb_114306               OCC1OC2C(C#N)C12       2.37756    1.487830    1.108920   4.7461   68.78 -0.2651  0.0190  0.2841  1098.1678  0.124155 -437.841685 -437.833507 -437.832563 -437.874897  30.112 -1597.715098 -1606.803938 -1615.693858 -1488.793340
114306  gdb_114307                CC12C(O)C1CC2CO       2.22695    1.276380    1.125820   2.8654   78.56 -0.2376  0.0680  0.3057  1229.1491  0.181414 -424.189561 -424.179900 -424.178955 -424.223641  36.490 -1963.929350 -1976.530986 -1988.385258 -1822.432973
114307  gdb_114308                CC12C(O)C1OC2CO       2.31638    1.346600    1.145760   2.2087   71.06 -0.2386  0.0479  0.2865  1169.4275  0.157678 -460.108408 -460.099209 -460.098265 -460.142167  34.524 -1776.671879 -1787.785691 -1798.454599 -1648.089010
114308  gdb_114309                CC1C2CC(CO)C12C       2.15751    1.245660    1.091750   1.2850   86.23 -0.2391  0.0773  0.3164  1295.3689  0.204659 -388.260850 -388.250815 -388.249871 -388.295459  37.814 -2144.997072 -2159.141752 -2172.182644 -1990.717709
114309  gdb_114310                CC1C2CC(CO)C12O       2.04081    1.403510    1.303410   2.5583   78.53 -0.2276  0.0644  0.2920  1158.8910  0.181426 -424.185771 -424.176161 -424.175217 -424.219876  36.437 -1961.551091 -1974.184730 -1986.039630 -1820.070402
114310  gdb_114311                CC1C2OC(CO)C12C       2.24374    1.320590    1.120250   2.5719   78.72 -0.2376  0.0644  0.3020  1228.8248  0.181092 -424.182718 -424.173146 -424.172201 -424.216878  35.938 -1959.635306 -1972.292790 -1984.147062 -1818.189130
114311  gdb_114312                CC1C2OC(CO)C12O       2.29259    1.314660    1.122080   2.7939   71.37 -0.2367  0.0598  0.2964  1185.0184  0.157480 -460.104068 -460.094804 -460.093860 -460.137911  34.791 -1773.948490 -1785.021514 -1795.690422 -1645.418332
114312  gdb_114313                CC1N2CC(CO)C12C       2.22290    1.264520    1.083000   2.7741   82.40 -0.2203  0.0701  0.2904  1272.2791  0.193043 -404.300489 -404.290548 -404.289604 -404.335162  37.020 -2021.266730 -2034.581216 -2047.029112 -1873.404902
114313  gdb_114314                CCC1CC2C(C)C12C       2.13243    1.239190    1.086020   0.2232   93.24 -0.2372  0.0825  0.3197  1353.5621  0.228116 -352.340425 -352.330198 -352.329254 -352.375111  39.073 -2331.264333 -2347.066265 -2361.293149 -2163.918351
114314  gdb_114315                CCC1CC2C(C)C12O       2.18087    1.233400    1.088910   1.2687   85.72 -0.2366  0.0785  0.3151  1310.6391  0.204352 -388.264389 -388.254330 -388.253386 -388.299016  38.050 -2147.217826 -2161.347446 -2174.388338 -1992.949759
114315  gdb_114316                CCC1CC2C(O)C12C       2.20537    1.274680    1.123680   1.3561   86.00 -0.2379  0.0772  0.3151  1285.0364  0.204641 -388.268305 -388.258391 -388.257447 -388.302583  37.779 -2149.675152 -2163.895761 -2176.936653 -1995.188083
114316  gdb_114317                CCC1CC2C(O)C12O       2.25311    1.269330    1.126170   1.2794   78.51 -0.2388  0.0717  0.3105  1242.0500  0.180858 -424.191863 -424.182140 -424.181196 -424.226063  36.731 -1965.373876 -1977.936606 -1989.791506 -1823.952800
114317  gdb_114318                CCC1OC2C(C)C12C       2.04222    1.368390    1.199970   1.6505   85.68 -0.2266  0.0717  0.2983  1251.7124  0.204155 -388.260762 -388.250797 -388.249853 -388.295342  37.492 -2144.941851 -2159.130457 -2172.171349 -1990.644291
114318  gdb_114319                CCC1OC2C(C)C12O       2.08411    1.371390    1.219320   2.1579   78.36 -0.2259  0.0628  0.2888  1204.1043  0.180478 -424.182802 -424.173113 -424.172169 -424.217058  36.402 -1959.688017 -1972.272082 -1984.126982 -1818.302081
114319  gdb_114320                CCC1OC2C(O)C12C       2.28907    1.342830    1.143050   1.7347   78.46 -0.2299  0.0655  0.2954  1224.2165  0.180862 -424.187865 -424.178360 -424.177415 -424.221842  35.921 -1962.865095 -1975.564622 -1987.418894 -1821.304084
114320  gdb_114321                CCC1OC2C(O)C12O       2.33391    1.336720    1.144310   1.1103   71.06 -0.2300  0.0610  0.2910  1181.4598  0.157235 -460.108957 -460.099752 -460.098808 -460.142641  34.788 -1777.016382 -1788.126429 -1798.795337 -1648.386449
114321  gdb_114322                CN1C2CC(CO)C12C       2.27397    1.246360    1.114960   1.3042   83.08 -0.2274  0.0741  0.3014  1258.0488  0.192738 -404.295854 -404.285984 -404.285040 -404.330285  36.973 -2018.358226 -2031.717265 -2044.165161 -1870.344540
114322  gdb_114323                COC1CC2C(C)C12C       2.15716    1.353140    1.183180   0.9936   86.86 -0.2393  0.0820  0.3213  1250.8623  0.204224 -388.260765 -388.250755 -388.249811 -388.295258  37.398 -2144.943734 -2159.104102 -2172.144994 -1990.591580
114323  gdb_114324                COC1CC2C(C)C12O       2.20478    1.347920    1.184380   0.8196   79.30 -0.2450  0.0834  0.3284  1208.6248  0.180528 -424.184374 -424.174620 -424.173676 -424.218650  36.317 -1960.674461 -1973.217738 -1985.072638 -1819.301076
114324  gdb_114325                COC1CC2C(O)C12C       2.24778    1.404190    1.240890   2.5522   79.01 -0.2351  0.0745  0.3095  1173.4599  0.181332 -424.189715 -424.180300 -424.179356 -424.223470  35.636 -1964.025986 -1976.781989 -1988.636889 -1822.325669
114325  gdb_114326                COC1CC2C(O)C12O       2.29114    1.402420    1.245760   1.9337   71.49 -0.2348  0.0725  0.3073  1129.2242  0.157598 -460.112290 -460.103116 -460.102172 -460.145852  34.565 -1779.107869 -1790.237369 -1800.906277 -1650.401381
114326  gdb_114327                COC1CC2N(C)C12C       2.26825    1.357280    1.210220   1.7903   83.60 -0.2260  0.0801  0.3062  1213.9581  0.192178 -404.295224 -404.285314 -404.284370 -404.329714  36.620 -2017.962895 -2031.296834 -2043.744730 -1869.986233
114327  gdb_114328                COC1CN2C(C)C12C       2.22477    1.376640    1.171890   1.5770   83.05 -0.2245  0.0709  0.2954  1227.4718  0.192559 -404.299866 -404.289983 -404.289038 -404.334303  36.614 -2020.875792 -2034.226673 -2046.673942 -1872.865871
114328  gdb_114329                OCC1CC2C(O)C12O       2.27646    1.271210    1.128530   2.8038   71.15 -0.2378  0.0641  0.3019  1185.5938  0.157569 -460.112714 -460.103233 -460.102288 -460.146743  35.451 -1779.373933 -1790.310787 -1800.979068 -1650.960491
114329  gdb_114330                OCC1NC2C(O)C12O       2.32909    1.332170    1.148000   1.6220   67.30 -0.2325  0.0527  0.2852  1141.6020  0.147144 -476.150267 -476.141370 -476.140426 -476.183697  33.921 -1654.334607 -1664.748747 -1674.824659 -1531.922661
114330  gdb_114331                OCC1OC2C(O)C12O       2.36319    1.340240    1.147140   1.5730   63.75 -0.2399  0.0433  0.2832  1126.2292  0.133927 -496.029241 -496.020313 -496.019369 -496.062763  33.431 -1590.660641 -1600.166775 -1609.649691 -1475.043991
114331  gdb_114332                CC1C2CC(CO)CC12       3.03832    1.014840    0.992040   1.1959   84.97 -0.2538  0.0753  0.3291  1353.9625  0.207015 -388.286504 -388.277282 -388.276338 -388.320668  35.569 -2161.095188 -2175.750033 -2188.790925 -2006.536584
114332  gdb_114333                CC1C2CC(CO)CN12       3.02504    1.070920    1.029740   2.8168   81.44 -0.2135  0.0718  0.2854  1295.9668  0.195144 -404.324065 -404.314945 -404.314001 -404.358320  34.747 -2036.060882 -2049.890553 -2062.338449 -1887.936755
114333  gdb_114334                CC1C2CC(CO)OC12       3.00836    1.134680    1.072720   2.4987   77.99 -0.2417  0.0768  0.3185  1244.7896  0.183128 -424.213197 -424.204331 -424.203387 -424.246943  33.836 -1978.761153 -1991.861658 -2003.716558 -1837.055188
114334  gdb_114335                CC1C2OC(CO)OC12       2.70086    1.482390    1.257040   2.2983   71.03 -0.2514  0.0770  0.3284  1076.0704  0.159300 -460.136531 -460.128163 -460.127219 -460.169420  31.989 -1794.319315 -1805.954587 -1816.623495 -1665.190513
114335  gdb_114336                CCC1CC2C(C)C2C1       3.01841    0.999420    0.978450   0.1273   92.04 -0.2537  0.0762  0.3299  1424.9190  0.230166 -352.365660 -352.356101 -352.355157 -352.400245  36.994 -2347.099523 -2363.320631 -2377.547515 -2179.690162
114336  gdb_114337                CCC1CC2C(C)C2O1       3.02749    1.103270    1.049640   1.2594   85.54 -0.2325  0.0823  0.3148  1321.1371  0.206067 -388.290871 -388.281588 -388.280644 -388.324976  35.479 -2163.835520 -2178.452087 -2191.492979 -2009.239892
114337  gdb_114338                CCC1CC2C(O)C2C1       3.15246    1.015560    1.000950   1.2684   84.76 -0.2463  0.0718  0.3181  1360.5018  0.206888 -388.291209 -388.282080 -388.281136 -388.325236  35.532 -2164.047618 -2178.760821 -2191.801713 -2009.403045
114338  gdb_114339                CCC1CC2C(O)C2O1       3.12473    1.151280    1.092850   1.8084   77.80 -0.2354  0.0721  0.3075  1239.7978  0.182906 -424.216088 -424.207383 -424.206439 -424.249639  33.738 -1980.575281 -1993.776816 -2005.631716 -1838.746952
114339  gdb_114340                CCC1OC2C(C)C2O1       3.22667    1.129070    1.090640   0.7847   78.58 -0.2439  0.0897  0.3336  1260.7140  0.181762 -424.215325 -424.206202 -424.205258 -424.249478  34.009 -1980.096492 -1993.035727 -2004.890627 -1838.645923
114340  gdb_114341                CCC1OC2C(O)C2O1       3.36489    1.149160    1.125510   1.9461   71.02 -0.2329  0.0723  0.3052  1194.3172  0.158472 -460.135680 -460.127100 -460.126156 -460.169219  32.399 -1793.785305 -1805.287545 -1815.956453 -1665.064384
114341  gdb_114342                CN1C2CC(CO)CC12       3.06914    1.059840    1.037270   2.0332   81.68 -0.2159  0.0732  0.2891  1290.1796  0.195072 -404.320020 -404.310919 -404.309975 -404.354021  34.695 -2033.522608 -2047.364202 -2059.812098 -1885.239094
114342  gdb_114343                COC1CC2C(C)C2C1       2.67195    1.253160    1.148170   1.1893   85.41 -0.2453  0.0747  0.3200  1235.6912  0.206850 -388.282955 -388.273836 -388.272892 -388.316680  35.112 -2158.868158 -2173.587637 -2186.628529 -2004.034078
114343  gdb_114344                COC1CC2C(C)C2O1       2.74499    1.336480    1.208840   0.7950   78.56 -0.2342  0.0833  0.3175  1161.7497  0.182649 -424.214084 -424.205142 -424.204198 -424.247819  33.634 -1979.317753 -1992.370568 -2004.225468 -1837.604886
114344  gdb_114345                COC1CC2C(C)N2C1       2.75329    1.279910    1.170010   1.4045   81.84 -0.2127  0.0777  0.2904  1198.0109  0.194873 -404.320295 -404.311272 -404.310328 -404.353940  34.362 -2033.695173 -2047.585712 -2060.033608 -1885.188266
114345  gdb_114346                COC1CC2C(O)C2C1       2.59735    1.426410    1.255670   2.9729   77.91 -0.2182  0.0676  0.2858  1122.8774  0.183792 -424.212358 -424.203853 -424.202909 -424.245316  33.205 -1978.234673 -1991.561709 -2003.416609 -1836.034231
114346  gdb_114347                COC1CC2C(O)C2O1       2.67848    1.509020    1.321050   2.1721   70.81 -0.2218  0.0742  0.2961  1054.8118  0.159729 -460.140647 -460.132388 -460.131444 -460.173474  31.675 -1796.902142 -1808.605812 -1819.274720 -1667.734434
114347  gdb_114348                OCC1CC2C(O)C2C1       3.14101    1.043030    1.026390   0.6730   77.59 -0.2467  0.0718  0.3185  1281.3326  0.183552 -424.212525 -424.203631 -424.202687 -424.246440  34.203 -1978.339467 -1991.422402 -2003.277302 -1836.739551
114348  gdb_114349                OCC1CC2C(O)C2O1       3.12850    1.176240    1.113490   2.0361   70.31 -0.2433  0.0635  0.3069  1168.6685  0.159818 -460.137781 -460.129430 -460.128485 -460.171014  32.244 -1795.103701 -1806.749641 -1817.417921 -1666.190762
114349  gdb_114350                OCC1OC2C(O)C2O1       2.70920    1.651460    1.371840   2.7511   63.49 -0.2350  0.0651  0.3002   975.6084  0.136066 -496.061293 -496.053481 -496.052537 -496.093539  30.096 -1610.773560 -1620.979994 -1630.462910 -1494.356208
114350  gdb_114351                CC1CC2C(CO)CC12       3.14438    0.985610    0.955520   1.2548   85.46 -0.2572  0.0764  0.3335  1388.5718  0.205943 -388.260174 -388.250833 -388.249889 -388.294467  35.816 -2144.572876 -2159.153047 -2172.193940 -1990.095220
114351  gdb_114352                CC1CC2C(CO)OC12       2.79855    1.189920    1.097700   2.5665   77.96 -0.2448  0.0602  0.3050  1229.4854  0.182758 -424.190525 -424.181669 -424.180724 -424.224388  33.754 -1964.534269 -1977.641049 -1989.495322 -1822.901722
114352  gdb_114353                CC1NC2C(CO)OC12       2.80258    1.230610    1.141340   3.5700   74.69 -0.2254  0.0608  0.2863  1185.0862  0.171289 -440.232693 -440.224002 -440.223058 -440.266208  33.174 -1842.390897 -1854.712036 -1865.973940 -1706.917351
114353  gdb_114354                CC1OC2C(CO)CC12       2.87562    1.122250    1.085290   0.5432   78.26 -0.2387  0.0757  0.3144  1252.8770  0.182257 -424.189532 -424.180508 -424.179564 -424.223570  34.070 -1963.911152 -1976.912511 -1988.767411 -1822.388420
114354  gdb_114355                CC1OC2C(CO)NC12       2.75119    1.248410    1.164620   3.1276   74.62 -0.2355  0.0614  0.2969  1170.9273  0.171531 -440.233761 -440.225158 -440.224214 -440.267245  32.930 -1843.061076 -1855.437436 -1866.699340 -1707.568078
114355  gdb_114356                CC1OC2C(CO)OC12       2.77111    1.288870    1.191280   2.4775   70.93 -0.2509  0.0506  0.3015  1136.2588  0.158698 -460.116787 -460.108244 -460.107300 -460.150225  32.146 -1781.929777 -1793.455235 -1804.124143 -1653.145478
114356  gdb_114357                CCC1CC2C(C)CC12       3.08902    0.982930    0.951460   0.1472   92.60 -0.2565  0.0806  0.3371  1451.3879  0.229245 -352.340272 -352.330689 -352.329745 -352.374778  37.136 -2331.168325 -2347.374372 -2361.601256 -2163.709390
114357  gdb_114358                CCC1CC2C(C)OC12       2.85822    1.102460    1.069030   1.5141   85.44 -0.2362  0.0803  0.3165  1321.7852  0.205696 -388.269151 -388.259939 -388.258995 -388.303260  35.320 -2150.206024 -2164.867144 -2177.908036 -1995.612907
114358  gdb_114359                CCC1CC2C(O)CC12       3.11466    1.009830    0.972810   1.3235   85.38 -0.2475  0.0727  0.3202  1379.6565  0.206082 -388.266213 -388.256967 -388.256023 -388.300328  35.755 -2148.362403 -2163.002188 -2176.043080 -1993.773051
114359  gdb_114360                CCC1OC2C(C)CC12       2.80877    1.156190    1.075630   1.5259   85.56 -0.2366  0.0777  0.3142  1303.5187  0.205656 -388.269666 -388.260393 -388.259449 -388.303880  35.370 -2150.529191 -2165.152034 -2178.192926 -1996.001963
114360  gdb_114361                CCC1OC2C(C)OC12       2.76063    1.255050    1.168320   0.9718   78.48 -0.2432  0.0681  0.3114  1205.9994  0.181723 -424.196403 -424.187459 -424.186515 -424.230165  33.716 -1968.222767 -1981.274326 -1993.129226 -1826.526842
114361  gdb_114362                CCC1OC2C(O)CC12       2.78745    1.230380    1.140240   2.5019   77.82 -0.2439  0.0617  0.3057  1211.0529  0.182771 -424.197135 -424.188421 -424.187477 -424.231035  33.486 -1968.682103 -1981.877990 -1993.732890 -1827.072775
114362  gdb_114363                COC1CC2C(C)CC12       3.11321    1.054050    1.032920   0.9749   86.00 -0.2414  0.0788  0.3201  1341.2631  0.205740 -388.258306 -388.249081 -388.248137 -388.292404  35.292 -2143.400689 -2158.053652 -2171.094544 -1988.800669
114363  gdb_114364                COC1CC2C(C)OC12       3.06770    1.122890    1.103170   2.4992   79.13 -0.2371  0.0706  0.3077  1259.2276  0.181592 -424.180848 -424.171801 -424.170856 -424.215195  33.694 -1958.461864 -1971.448790 -1983.303063 -1817.133032
114364  gdb_114365                COC1CC2C(O)CC12       2.52407    1.440170    1.318700   2.3708   78.13 -0.2433  0.0669  0.3101  1107.5253  0.183111 -424.184851 -424.176359 -424.175415 -424.217767  33.263 -1960.973783 -1974.308976 -1986.163876 -1818.746985
114365  gdb_114366                OCC1CC2C(O)CC12       3.13623    1.014410    0.985970   0.8195   78.20 -0.2481  0.0690  0.3171  1313.6159  0.182735 -424.186734 -424.177730 -424.176786 -424.220750  34.401 -1962.155382 -1975.169291 -1987.024191 -1820.618845
114366  gdb_114367                OCC1CC2C(O)CN12       3.23413    1.107100    1.032190   3.1000   74.36 -0.2193  0.0512  0.2706  1233.3724  0.171368 -440.221932 -440.213191 -440.212247 -440.255756  33.346 -1835.638273 -1847.928036 -1859.189940 -1700.358627
114367  gdb_114368                OCC1OC2C(O)CC12       2.83543    1.234720    1.141790   2.2938   70.38 -0.2515  0.0436  0.2951  1154.3327  0.159670 -460.117132 -460.108764 -460.107820 -460.150710  32.047 -1782.146268 -1793.781540 -1804.450448 -1653.449819
114368  gdb_114369               CCC1CC2C(C=O)C12       2.42679    1.156460    0.924800   3.4618   83.95 -0.2368 -0.0190  0.2179  1353.5606  0.182019 -387.071721 -387.062660 -387.061716 -387.105953  34.011 -2026.659542 -2039.638311 -2051.493211 -1885.514570
114369  gdb_114370               CCC1CC2C(C=O)N12       2.43172    1.216850    0.958130   3.4768   81.00 -0.2457 -0.0345  0.2112  1301.4413  0.170138 -403.106324 -403.097342 -403.096398 -403.140612  33.280 -1899.769065 -1911.908226 -1923.170130 -1765.036607
114370  gdb_114371                 CCC1CC2C1N2C=O       6.21900    0.772670    0.732940   3.8581   82.65 -0.2393  0.0046  0.2439  1577.2805  0.170092 -403.127411 -403.118405 -403.117461 -403.161466  33.176 -1913.001347 -1925.125448 -1936.387352 -1778.122680
114371  gdb_114372               CCC1CN2C(C=O)C12       2.42767    1.383900    1.099890   2.1197   80.08 -0.2414 -0.0387  0.2026  1194.8668  0.170216 -403.107088 -403.098031 -403.097086 -403.141486  33.133 -1900.248482 -1912.340580 -1923.601857 -1765.585050
114372  gdb_114373               CCC1OC2C(C=O)C12       2.29993    1.271980    0.991650   3.3895   76.75 -0.2342 -0.0225  0.2118  1264.2657  0.157748 -422.991606 -422.982767 -422.981823 -423.025764  32.525 -1840.053426 -1851.393768 -1862.062676 -1711.976956
114373  gdb_114374               COC1CC2C(C=O)C12       2.44536    1.287210    0.997510   4.3196   77.24 -0.2335 -0.0130  0.2205  1243.0195  0.158128 -422.991574 -422.982740 -422.981795 -423.025627  32.345 -1840.033346 -1851.376826 -1862.045106 -1711.890988
114374  gdb_114375                 COC1CC2C1N2C=O       6.43946    0.806280    0.762200   3.6207   75.95 -0.2445  0.0016  0.2460  1483.9772  0.146056 -439.040985 -439.032209 -439.031265 -439.074878  31.591 -1722.435021 -1732.925717 -1743.001629 -1600.569636
114375  gdb_114376               COC1CN2C(C=O)C12       2.34664    1.606710    1.231650   2.3410   72.52 -0.2421 -0.0266  0.2155  1074.9440  0.146217 -439.023877 -439.015180 -439.014236 -439.057718  31.366 -1711.699597 -1722.239866 -1732.315778 -1589.801582
114376  gdb_114377               OCC1CC2C(C=O)C12       2.48925    1.354900    1.075750   2.2546   76.64 -0.2397 -0.0279  0.2118  1173.8082  0.158514 -422.993055 -422.984116 -422.983172 -423.027041  32.764 -1840.962686 -1852.240278 -1862.909186 -1712.778285
114377  gdb_114378               OCC1CC2C(C=O)N12       2.12661    1.820540    1.251790   4.1480   72.76 -0.2432 -0.0488  0.1944  1043.5813  0.147203 -439.025549 -439.017103 -439.016159 -439.058939  31.375 -1712.748792 -1723.446566 -1733.522478 -1590.567770
114378  gdb_114379                 OCC1CC2C1N2C=O       6.48149    0.776760    0.736540   4.5369   75.42 -0.2408  0.0034  0.2441  1503.2340  0.146599 -439.047056 -439.038255 -439.037311 -439.081016  31.895 -1726.244629 -1736.719636 -1746.795548 -1604.421286
114379  gdb_114380               OCC1CN2C(C=O)C12       2.46847    1.395190    1.107040   1.7678   72.76 -0.2435 -0.0465  0.1971  1135.7668  0.146892 -439.027447 -439.018590 -439.017646 -439.061811  31.905 -1713.939805 -1724.379672 -1734.455584 -1592.369976
114380  gdb_114381               OCC1OC2C(C=O)C12       2.55741    1.227330    0.982910   3.0658   69.68 -0.2428 -0.0300  0.2128  1211.6888  0.134646 -458.912091 -458.903645 -458.902700 -458.945922  30.955 -1653.823815 -1663.633036 -1673.115324 -1538.657088
114381  gdb_114382              CC1(C)C2C(CO)CN12       3.36629    1.021590    0.954140   2.6615   82.65 -0.2228  0.0702  0.2930  1352.5711  0.193153 -404.297434 -404.287703 -404.286759 -404.331798  36.804 -2019.349690 -2032.795953 -2045.243849 -1871.293961
114382  gdb_114383              CC1(C)C2CC(CO)C12       3.22613    1.022220    0.945790   1.2032   86.28 -0.2461  0.0779  0.3240  1376.6880  0.204865 -388.257779 -388.248000 -388.247055 -388.291990  37.575 -2143.069992 -2157.375314 -2170.415579 -1988.540880
114383  gdb_114384              CC1(C)C2CC(CO)N12       2.45723    1.290190    1.123330   2.6373   82.28 -0.2307  0.0659  0.2966  1229.3456  0.193532 -404.299082 -404.289602 -404.288658 -404.332934  36.587 -2020.383825 -2033.987592 -2046.435488 -1872.006812
114384  gdb_114385              CC1(C)C2OC(CO)C12       3.43864    1.074010    0.994680   2.5297   78.77 -0.2385  0.0667  0.3052  1294.0865  0.181138 -424.179961 -424.170606 -424.169662 -424.213781  35.787 -1957.905264 -1970.698917 -1982.553817 -1816.245734
114385  gdb_114386              CC1(O)C2CC(CO)C12       3.26505    1.028240    0.950490   1.3909   78.93 -0.2409  0.0752  0.3161  1322.2412  0.180998 -424.182141 -424.172604 -424.171660 -424.216143  36.534 -1959.273233 -1971.952680 -1983.807580 -1817.727911
114386  gdb_114387              CC1(O)C2OC(CO)C12       3.47221    1.079860    0.999320   2.1208   71.42 -0.2335  0.0619  0.2954  1240.7841  0.157342 -460.102899 -460.093831 -460.092887 -460.136467  34.665 -1773.214932 -1784.410948 -1795.079856 -1644.512209
114387  gdb_114388                CCC1CC2C1C2(C)C       3.70428    0.908310    0.876410   0.1456   93.80 -0.2453  0.0916  0.3369  1523.4930  0.228117 -352.341218 -352.331219 -352.330275 -352.375473  38.832 -2331.761948 -2347.706952 -2361.933836 -2164.145509
114388  gdb_114389                CCC1CC2C1C2(C)O       3.78303    0.908110    0.879070   1.2335   86.28 -0.2399  0.0768  0.3167  1470.6515  0.204331 -388.265177 -388.255446 -388.254502 -388.299171  37.761 -2147.712303 -2162.047747 -2175.088639 -1993.047023
114389  gdb_114390                CCC1OC2C1C2(C)C       4.00472    0.950030    0.900860   1.5128   86.74 -0.2275  0.0844  0.3119  1450.8809  0.203888 -388.263289 -388.253449 -388.252505 -388.297509  37.445 -2146.527566 -2160.794611 -2173.835503 -1992.004103
114390  gdb_114391                CCC1OC2C1C2(C)O       4.09451    0.949690    0.902910   0.4078   79.21 -0.2228  0.0712  0.2940  1398.9864  0.180190 -424.186079 -424.176547 -424.175603 -424.219993  36.308 -1961.744364 -1974.426948 -1986.281848 -1820.143820
114391  gdb_114392                COC1CC2C1C2(C)C       3.77774    0.951250    0.919670   0.8857   87.23 -0.2369  0.0914  0.3283  1432.7356  0.204138 -388.255813 -388.246062 -388.245118 -388.289866  37.232 -2141.836309 -2156.159202 -2169.200094 -1987.208051
114392  gdb_114393                COC1CC2C1C2(C)O       3.86233    0.951150    0.922850   2.1974   79.79 -0.2381  0.0740  0.3121  1380.4736  0.180308 -424.179412 -424.169920 -424.168976 -424.213221  36.172 -1957.560761 -1970.268446 -1982.123346 -1815.894329
114393  gdb_114394                COC1CN2C1C2(C)C       3.96376    0.966400    0.925760   2.1344   83.57 -0.2200  0.0836  0.3036  1402.5394  0.192339 -404.294330 -404.284660 -404.283716 -404.328395  36.477 -2017.401902 -2030.886443 -2043.334339 -1869.158548
114394  gdb_114395                 CCC1CC2C1CC2=O       3.47141    0.996430    0.959840   3.0523   82.69 -0.2357 -0.0164  0.2194  1346.1244  0.182163 -387.089575 -387.080754 -387.079810 -387.123693  33.548 -2037.863088 -2050.992459 -2062.847359 -1896.646580
114395  gdb_114396                 CCC1CC2C1NC2=O       3.23520    1.061410    1.045590   3.8109   79.09 -0.2415  0.0308  0.2723  1272.3310  0.171749 -403.162536 -403.153957 -403.153013 -403.196108  32.580 -1935.042601 -1947.434648 -1958.696552 -1799.860847
114396  gdb_114397                 CCC1CC2C1OC2=N       3.34728    1.075970    1.042320   2.7719   80.17 -0.2575  0.0269  0.2844  1272.0435  0.171571 -403.139795 -403.131315 -403.130371 -403.173310  32.235 -1920.772419 -1933.226590 -1944.488494 -1785.554897
114397  gdb_114398                 CCC1CC2C1OC2=O       3.36803    1.077260    1.044410   4.1376   74.97 -0.2704  0.0091  0.2795  1249.4359  0.159580 -423.044473 -423.036148 -423.035204 -423.077892  31.205 -1873.227944 -1884.890826 -1895.559734 -1744.687746
114398  gdb_114399                 CCC1CC2N1CC2=O       3.28753    1.145110    1.005860   2.5892   79.06 -0.2263 -0.0269  0.1994  1252.5970  0.170485 -403.122043 -403.113418 -403.112473 -403.155874  32.644 -1909.632879 -1921.996061 -1933.257338 -1774.613650
114399  gdb_114400                 CCC1CN2C1CC2=O       2.95315    1.140900    1.121680   3.8016   78.74 -0.2375 -0.0003  0.2372  1224.7483  0.171444 -403.144026 -403.135522 -403.134578 -403.177551  32.176 -1923.427409 -1935.866520 -1947.128424 -1788.216162
114400  gdb_114401                 CCC1NC2C1OC2=N       3.42734    1.088900    1.068880   3.3557   77.02 -0.2372  0.0186  0.2558  1239.8731  0.159977 -419.175742 -419.167388 -419.166443 -419.209053  31.734 -1794.725313 -1806.369370 -1817.037651 -1665.757153
114401  gdb_114402                 CCC1NC2C1OC2=O       3.41409    1.094240    1.076910   4.7930   71.72 -0.2413  0.0014  0.2427  1214.6070  0.148013 -439.079791 -439.071603 -439.070659 -439.112974  30.707 -1746.786136 -1757.645806 -1767.721718 -1624.475219
114402  gdb_114403                 CCC1OC2C1CC2=O       3.26687    1.090630    1.062760   3.6246   75.91 -0.2334 -0.0331  0.2004  1241.9510  0.158201 -423.010149 -423.001588 -423.000644 -423.043951  31.967 -1851.689325 -1863.204115 -1873.873023 -1723.389463
114403  gdb_114404                 CCC1OC2C1NC2=N       3.13601    1.151640    1.126210   3.9906   77.52 -0.2340  0.0184  0.2524  1204.4032  0.159794 -419.175809 -419.167380 -419.166436 -419.209105  32.007 -1794.767356 -1806.364350 -1817.033258 -1665.789784
114404  gdb_114405                 CCC1OC2C1NC2=O       3.17826    1.144660    1.121600   4.3274   72.34 -0.2397  0.0093  0.2490  1187.2411  0.147825 -439.081364 -439.073102 -439.072158 -439.114576  30.950 -1747.773207 -1758.586442 -1768.662354 -1625.480488
114405  gdb_114406                 CCC1OC2C1OC2=N       3.27701    1.144570    1.134520   2.9816   73.43 -0.2602  0.0039  0.2641  1185.8099  0.147493 -439.058157 -439.049954 -439.049010 -439.091409  30.665 -1733.210606 -1744.060864 -1754.136776 -1610.942987
114406  gdb_114407                 CCC1OC2C1OC2=O       3.27577    1.151950    1.137480   3.9251   68.23 -0.2617 -0.0139  0.2479  1162.7020  0.135512 -458.961246 -458.953200 -458.952255 -458.994416  29.642 -1684.669020 -1694.729244 -1704.211533 -1569.087510
114407  gdb_114408                 COC1CC2C1CC2=O       3.62675    1.060720    1.015740   3.4066   76.31 -0.2368 -0.0157  0.2212  1250.0889  0.158269 -423.007760 -422.999190 -422.998246 -423.041625  31.867 -1850.190206 -1861.699349 -1872.368257 -1721.929877
114408  gdb_114409                 COC1CC2C1NC2=O       3.26488    1.158800    1.126490   4.1200   72.52 -0.2418  0.0275  0.2693  1169.2973  0.148008 -439.078009 -439.069734 -439.068790 -439.111351  30.785 -1745.667915 -1756.472992 -1766.548904 -1623.456772
114409  gdb_114410                 COC1CC2C1OC2=N       3.59813    1.118180    1.072680   3.3032   73.94 -0.2586  0.0266  0.2852  1202.1365  0.147554 -439.051334 -439.043076 -439.042132 -439.084798  30.569 -1728.929112 -1739.744857 -1749.820769 -1606.794525
114410  gdb_114411                 COC1CC2C1OC2=O       3.62462    1.118800    1.074180   4.8796   68.78 -0.2653  0.0087  0.2741  1180.0302  0.135644 -458.955689 -458.947619 -458.946674 -458.988995  29.493 -1681.181952 -1691.227116 -1700.709405 -1565.685783
114411  gdb_114412                 COC1CN2C1CC2=O       2.98812    1.233820    1.223760   4.0553   72.63 -0.2377 -0.0002  0.2375  1125.6224  0.147431 -439.060054 -439.051813 -439.050869 -439.093354  30.531 -1734.400991 -1745.227403 -1755.303315 -1612.163492
114412  gdb_114413                 OCC1CC2C1CC2=O       3.49974    1.006200    0.970170   2.9782   75.57 -0.2374 -0.0181  0.2193  1279.2170  0.158693 -423.009473 -423.000853 -422.999909 -423.043593  32.277 -1851.265129 -1862.742896 -1873.411804 -1723.164814
114413  gdb_114414                 OCC1CC2C1NC2=O       3.29903    1.068100    1.051190   3.6636   72.08 -0.2440  0.0291  0.2731  1210.4713  0.148285 -439.082080 -439.073703 -439.072759 -439.115552  31.320 -1748.222504 -1758.963575 -1769.039487 -1626.092937
114414  gdb_114415                 OCC1CC2C1OC2=N       3.40136    1.086910    1.051580   2.3660   73.03 -0.2599  0.0249  0.2849  1207.3943  0.148164 -439.059712 -439.051450 -439.050506 -439.093102  30.946 -1734.186382 -1744.999618 -1755.075530 -1612.005360
114415  gdb_114416                 OCC1CC2C1OC2=O       3.41503    1.090130    1.056460   3.2676   67.87 -0.2724  0.0071  0.2795  1183.3094  0.136206 -458.964457 -458.956364 -458.955420 -458.997721  29.901 -1686.683951 -1696.714683 -1706.197599 -1571.161427
114416  gdb_114417                 OCC1CC2N1CC2=O       3.31536    1.069950    1.040240   2.6089   71.71 -0.2320 -0.0313  0.2007  1213.2627  0.147196 -439.040900 -439.032519 -439.031575 -439.074711  31.274 -1722.381683 -1733.120245 -1743.196157 -1600.464842
114417  gdb_114418                 OCC1CN2C1CC2=O       2.98100    1.160930    1.139600   3.7076   71.71 -0.2393 -0.0016  0.2377  1157.5137  0.147962 -439.063827 -439.055526 -439.054582 -439.097257  30.912 -1736.768582 -1747.557344 -1757.633256 -1614.612660
114418  gdb_114419                 OCC1NC2C1NC2=O       3.19226    1.133240    1.114790   3.7095   68.39 -0.2359  0.0143  0.2502  1151.5615  0.137468 -455.120464 -455.112478 -455.111534 -455.153460  30.260 -1623.704638 -1633.801885 -1643.284801 -1507.653751
114419  gdb_114420                 OCC1NC2C1OC2=N       3.28651    1.136370    1.131410   2.9423   69.42 -0.2485  0.0087  0.2572  1148.1594  0.137259 -455.097074 -455.089199 -455.088255 -455.129965  29.915 -1609.027202 -1619.194103 -1628.677019 -1492.910427
114420  gdb_114421                 OCC1NC2C1OC2=O       3.31390    1.134930    1.127960   4.2699   64.22 -0.2522 -0.0080  0.2442  1129.1987  0.125184 -475.000734 -474.992971 -474.992027 -475.033602  28.980 -1560.843924 -1570.192553 -1579.082473 -1451.450280
114421  gdb_114422                 OCC1OC2C1CC2=O       3.21825    1.123320    1.089250   3.1421   68.42 -0.2415 -0.0416  0.1999  1166.8967  0.135163 -458.930492 -458.922321 -458.921377 -458.963972  30.396 -1665.370608 -1675.352394 -1684.835310 -1549.983626
114422  gdb_114423                 OCC1OC2C1NC2=N       3.11386    1.191170    1.152490   3.4921   70.03 -0.2420  0.0085  0.2505  1129.7986  0.136758 -455.096305 -455.088288 -455.087344 -455.129296  30.374 -1608.544648 -1618.622442 -1628.105358 -1492.490623
114423  gdb_114424                 OCC1OC2C1NC2=O       3.18400    1.172250    1.140990   3.6958   64.90 -0.2490 -0.0004  0.2485  1117.7390  0.124728 -475.001533 -474.993656 -474.992711 -475.034453  29.375 -1561.345303 -1570.622397 -1579.511689 -1451.984290
114424  gdb_114425                 OCC1OC2C1OC2=N       3.27880    1.171230    1.157730   2.5797   65.97 -0.2658 -0.0059  0.2598  1115.4094  0.124490 -474.978213 -474.970428 -474.969484 -475.011063  29.066 -1546.711794 -1556.046617 -1564.936537 -1437.306854
114425  gdb_114426                 OCC1OC2C1OC2=O       3.30022    1.171060    1.155170   3.3794   60.83 -0.2689 -0.0233  0.2456  1096.3878  0.112451 -494.880854 -494.873205 -494.872261 -494.913629  28.092 -1497.889083 -1506.420696 -1514.717620 -1395.174645
114426  gdb_114427                CCC1CC2C3CC1C23       3.61297    1.204930    1.081440   0.2285   87.88 -0.2482  0.0859  0.3342  1236.6940  0.208476 -351.144073 -351.136077 -351.135132 -351.176412  32.699 -2208.394306 -2223.819105 -2236.859369 -2052.946522
114427  gdb_114428                CCC1CC2C3OC1C23       3.73290    1.248240    1.121150   1.6005   80.55 -0.2235  0.0812  0.3047  1175.6002  0.184199 -387.062269 -387.054479 -387.053535 -387.094537  31.266 -2020.728327 -2034.504660 -2046.359560 -1878.350928
114428  gdb_114429                CCC1OC2C3CC1C23       3.74418    1.275180    1.149340   1.4349   81.17 -0.2243  0.0884  0.3127  1160.8466  0.184270 -387.066029 -387.058273 -387.057329 -387.098228  31.230 -2023.087761 -2036.885429 -2048.740329 -1880.667063
114429  gdb_114430                CCC1OC2C3OC1C23       3.82456    1.331170    1.195310   1.8913   73.97 -0.2174  0.0702  0.2876  1098.7107  0.159823 -422.979424 -422.971893 -422.970949 -423.011499  29.801 -1832.409111 -1844.570236 -1855.239144 -1703.025541
114430  gdb_114431                CCN1CC2C3C1CN23       3.93579    1.257990    1.131290   1.4781   81.37 -0.2044  0.0825  0.2868  1160.3675  0.184838 -383.216313 -383.208576 -383.207632 -383.248459  31.012 -1956.517214 -1970.326177 -1982.181077 -1813.703068
114431  gdb_114432                COC1CC2C3CC1C23       3.70203    1.292030    1.153240   1.0679   81.37 -0.2438  0.0857  0.3295  1146.3305  0.184538 -387.060417 -387.052622 -387.051678 -387.092725  31.066 -2019.566180 -2033.339376 -2045.194276 -1877.213881
114432  gdb_114433                COC1CC2C3CC1N23       3.78436    1.306680    1.161320   1.7954   77.46 -0.2318  0.0780  0.3098  1121.8404  0.172959 -403.104896 -403.097163 -403.096219 -403.137260  30.209 -1898.872982 -1911.795902 -1923.057806 -1762.933197
114433  gdb_114434                COC1CC2C3OC1C23       3.89220    1.310380    1.174870   2.5533   74.04 -0.2269  0.0732  0.3001  1101.3056  0.160131 -422.974280 -422.966700 -422.965755 -423.006499  29.646 -1829.181205 -1841.311581 -1851.979862 -1699.887996
114434  gdb_114435                COC1CN2C3CC1C23       3.78076    1.313680    1.178520   1.0146   77.76 -0.2271  0.0840  0.3112  1113.0361  0.172753 -403.097284 -403.089624 -403.088680 -403.129514  30.159 -1894.096383 -1907.065112 -1918.327016 -1758.072513
114435  gdb_114436                COC1OC2C3CC1C23       3.81396    1.377910    1.233380   1.0705   74.45 -0.2302  0.0899  0.3201  1069.4495  0.160542 -422.987609 -422.980080 -422.979136 -423.019719  29.496 -1837.545272 -1849.707652 -1860.376560 -1708.183664
114436  gdb_114437                COC1OC2C3NC1C23       3.38798    1.559700    1.415370   2.9963   70.05 -0.2157  0.0662  0.2819   970.0177  0.149112 -439.011655 -439.004276 -439.003331 -439.043608  28.904 -1704.030182 -1715.397508 -1725.472792 -1580.947430
114437  gdb_114438                COC1OC2C3OC1C23       3.96990    1.409960    1.259640   2.3268   67.29 -0.2213  0.0621  0.2834  1023.2634  0.136032 -458.895380 -458.888083 -458.887138 -458.927361  28.059 -1643.337512 -1653.867740 -1663.350029 -1527.009894
114438  gdb_114439                OCC1CC2C3C1CN23       3.86926    1.215430    1.130740   2.5429   76.92 -0.2228  0.0731  0.2959  1135.9266  0.173397 -403.103457 -403.095814 -403.094870 -403.135542  30.493 -1897.969996 -1910.949393 -1922.211297 -1761.855137
114439  gdb_114440                OCC1CC2C3CC1C23       3.67409    1.219530    1.092720   1.1766   80.82 -0.2490  0.0794  0.3284  1172.3841  0.185024 -387.064849 -387.057058 -387.056114 -387.097059  31.433 -2022.347300 -2036.123005 -2047.977905 -1879.933505
114440  gdb_114441                OCC1CC2C3CC1N23       3.76357    1.232710    1.100980   2.5731   76.95 -0.2293  0.0737  0.3030  1146.8589  0.173512 -403.110449 -403.102743 -403.101799 -403.142670  30.528 -1902.357539 -1915.297403 -1926.559307 -1766.328021
114441  gdb_114442                OCC1CC2C3OC1C23       3.78822    1.268100    1.136230   0.5672   73.45 -0.2250  0.0801  0.3051  1109.9607  0.160751 -422.983179 -422.975588 -422.974644 -423.015335  30.009 -1834.765407 -1846.888881 -1857.557789 -1705.432665
114442  gdb_114443                OCC1CN2C3CC1C23       3.74305    1.244140    1.119590   2.6605   77.25 -0.2316  0.0743  0.3059  1136.6351  0.173333 -403.102835 -403.095202 -403.094258 -403.134933  30.485 -1897.579686 -1910.565357 -1921.827261 -1761.472984
114443  gdb_114444                OCC1OC2C3CC1C23       3.78403    1.296120    1.166520   2.6614   73.59 -0.2343  0.0842  0.3185  1094.2138  0.161302 -422.988001 -422.980654 -422.979710 -423.019799  29.644 -1837.791256 -1850.067842 -1860.736750 -1708.233865
114444  gdb_114445                OCC1OC2C3OC1C23       3.86597    1.354680    1.214900   3.0427   66.40 -0.2268  0.0625  0.2894  1032.6744  0.136875 -458.900997 -458.893881 -458.892936 -458.932669  28.205 -1646.862230 -1657.506038 -1666.988326 -1530.340711
114445  gdb_114446                CCC1CC2C3CC2C13       4.27388    1.097970    1.021060   0.1375   89.56 -0.2834  0.0935  0.3769  1290.6122  0.208368 -351.128904 -351.120991 -351.120047 -351.161294  32.169 -2198.875622 -2214.352504 -2227.393396 -2043.459841
114446  gdb_114447                CCC1CC2C3OC2C13       4.39768    1.091300    1.012520   2.1847   81.32 -0.2248  0.0750  0.2999  1253.9712  0.183845 -387.038009 -387.030229 -387.029284 -387.070368  31.131 -2005.504959 -2019.287566 -2031.141839 -1863.184663
114447  gdb_114448                CCC1OC2C3CC2C13       4.55952    1.146310    1.078550   1.3492   82.36 -0.2346  0.0987  0.3333  1215.2781  0.184181 -387.054577 -387.046897 -387.045953 -387.086772  30.842 -2015.901528 -2029.746886 -2041.601787 -1873.478320
114448  gdb_114449                CCC1OC2C3OC2C13       4.69253    1.140160    1.070000   1.6042   74.36 -0.2350  0.0693  0.3043  1178.5969  0.159508 -422.961166 -422.953611 -422.952666 -422.993357  29.804 -1820.952052 -1833.098116 -1843.766397 -1691.641272
114449  gdb_114450                COC1CC2C3CC2C13       4.35089    1.172700    1.085010   1.0278   83.17 -0.2457  0.0956  0.3413  1199.9746  0.184473 -387.044899 -387.037240 -387.036296 -387.077115  30.504 -2009.828496 -2023.687032 -2035.541932 -1867.418466
114450  gdb_114451                COC1CC2C3OC2C13       4.47507    1.166320    1.076580   2.7835   75.01 -0.2279  0.0789  0.3068  1163.4422  0.159901 -422.953461 -422.945924 -422.944980 -422.985677  29.479 -1816.117095 -1828.274454 -1838.943362 -1686.822003
114451  gdb_114452                COC1OC2C3CC2C13       4.63176    1.228390    1.150930   0.7195   75.66 -0.2458  0.1008  0.3467  1124.6110  0.160599 -422.976556 -422.969162 -422.968218 -423.008551  29.020 -1830.609415 -1842.856509 -1853.525417 -1701.175644
114452  gdb_114453                COC1OC2C3NC2C13       4.71123    1.224120    1.145820   1.6705   71.78 -0.2341  0.0831  0.3172  1105.0381  0.149048 -439.006671 -438.999360 -438.998416 -439.038662  28.393 -1700.902678 -1712.312674 -1722.388586 -1577.843770
114453  gdb_114454                COC1OC2C3OC2C13       4.76620    1.221870    1.142100   1.7903   67.77 -0.2376  0.0738  0.3114  1088.5006  0.135898 -458.882608 -458.875337 -458.874393 -458.914596  27.994 -1635.322967 -1645.869511 -1655.352427 -1518.999741
114454  gdb_114455                OCC1CC2C3CC2C13       4.36690    1.110640    1.032870   1.2486   82.38 -0.2623  0.0798  0.3422  1222.0740  0.184943 -387.049835 -387.042145 -387.041201 -387.082065  30.890 -2012.925880 -2026.764964 -2038.619864 -1870.524635
114455  gdb_114456                OCC1CC2C3OC2C13       4.49493    1.105020    1.025220   2.1852   74.25 -0.2265  0.0707  0.2972  1184.4794  0.160375 -422.958985 -422.951418 -422.950474 -422.991205  29.859 -1819.583455 -1831.721989 -1842.390897 -1690.290873
114456  gdb_114457                OCC1OC2C3CC2C13       4.63294    1.166370    1.097690   2.5621   74.73 -0.2427  0.0925  0.3353  1142.9685  0.161282 -422.976803 -422.969575 -422.968631 -423.008564  29.148 -1830.764410 -1843.115670 -1853.784578 -1701.183802
114457  gdb_114458                OCC1OC2C3NC2C13       4.71230    1.162750    1.093030   1.9253   70.91 -0.2385  0.0741  0.3126  1122.9711  0.149759 -439.007019 -438.999883 -438.998939 -439.038762  28.498 -1701.121051 -1712.640861 -1722.716773 -1577.906521
114458  gdb_114459                OCC1OC2C3OC2C13       4.76829    1.160080    1.088860   0.5578   66.91 -0.2431  0.0621  0.3052  1106.4445  0.136559 -458.882929 -458.875828 -458.874884 -458.914669  28.116 -1635.524397 -1646.177618 -1655.660534 -1519.045549
114459  gdb_114460                CCC1CC2C3CC3C12       3.19926    1.201090    1.101070   0.2689   88.26 -0.2298  0.0788  0.3086  1246.9817  0.207125 -351.102920 -351.094574 -351.093630 -351.135781  33.714 -2182.570428 -2197.775599 -2210.816491 -2027.450204
114460  gdb_114461                CCC1CC2C3OC3C12       3.26366    1.267480    1.155550   1.6642   81.12 -0.2499  0.0718  0.3217  1173.2968  0.182835 -387.030894 -387.022777 -387.021833 -387.063550  32.149 -2001.040232 -2014.611369 -2026.466269 -1858.906306
114461  gdb_114462                CCC1OC2C3CC3C12       3.13394    1.310510    1.170030   1.6959   81.03 -0.2408  0.0654  0.3062  1164.1284  0.183309 -387.031073 -387.022984 -387.022040 -387.063823  32.067 -2001.152556 -2014.741264 -2026.596164 -1859.077616
114462  gdb_114463                CCC1OC2C3CN3C12       3.18936    1.333060    1.183480   0.5330   77.63 -0.2282  0.0519  0.2801  1135.9095  0.171568 -403.065578 -403.057577 -403.056633 -403.098362  31.264 -1874.200583 -1886.955331 -1898.217235 -1738.524352
114463  gdb_114464                CCC1OC2C3NC3C12       3.32277    1.306700    1.198800   2.9456   78.34 -0.2283  0.0666  0.2949  1135.1506  0.171610 -403.067951 -403.060012 -403.059068 -403.100436  31.316 -1875.689662 -1888.483315 -1899.745219 -1739.825806
114464  gdb_114465                CCC1OC2C3OC3C12       3.34055    1.337480    1.225480   2.6274   74.29 -0.2455  0.0538  0.2994  1102.4825  0.158853 -422.952857 -422.945013 -422.944068 -422.985319  30.532 -1815.738080 -1827.702794 -1838.371074 -1686.597355
114465  gdb_114466                COC1CC2C3CC3C12       3.19809    1.339980    1.197080   0.9366   81.78 -0.2306  0.0738  0.3044  1139.4792  0.183182 -387.021043 -387.012974 -387.012030 -387.053569  32.022 -1994.858641 -2008.459899 -2020.314799 -1852.643139
114466  gdb_114467                COC1CC2C3CN3C12       3.28098    1.360170    1.204820   2.6175   78.23 -0.2196  0.0621  0.2817  1112.5345  0.171605 -403.056995 -403.049050 -403.048106 -403.089425  31.154 -1868.814673 -1881.604562 -1892.866466 -1732.916304
114467  gdb_114468                COC1CC2C3NC3C12       3.31404    1.335000    1.211500   1.2694   78.77 -0.2180  0.0715  0.2895  1117.4273  0.171545 -403.059295 -403.051328 -403.050383 -403.091884  31.235 -1870.257944 -1883.034027 -1894.295304 -1734.459349
114468  gdb_114469                COC1CC2C3OC3C12       3.34242    1.365100    1.236240   1.9562   74.79 -0.2417  0.0701  0.3119  1086.2025  0.158798 -422.945098 -422.937218 -422.936274 -422.977656  30.466 -1810.869237 -1822.811361 -1833.480269 -1681.788753
114469  gdb_114470                COC1CN2C3CC3C12       3.29488    1.362130    1.219710   1.2681   78.40 -0.2150  0.0639  0.2788  1107.9123  0.171671 -403.056974 -403.049078 -403.048134 -403.089386  30.983 -1868.801496 -1881.622132 -1892.884036 -1732.891831
114470  gdb_114471                OCC1CC2C1C1CN21       4.27807    1.042110    1.009430   2.4178   77.91 -0.2202  0.0716  0.2918  1242.6195  0.171906 -403.064731 -403.056735 -403.055791 -403.097283  31.543 -1873.669083 -1886.426968 -1897.688872 -1737.847270
114471  gdb_114472                OCC1CC2C3CC3C12       3.27648    1.203720    1.100570   1.3146   81.20 -0.2325  0.0760  0.3085  1190.2271  0.183706 -387.023239 -387.015100 -387.014156 -387.055982  32.434 -1996.236651 -2009.793983 -2021.648883 -1854.157318
114472  gdb_114473                OCC1CC2C3CN3C12       3.38036    1.216060    1.102100   1.0312   77.71 -0.2209  0.0703  0.2912  1165.4261  0.172050 -403.059369 -403.051328 -403.050383 -403.092086  31.613 -1870.304380 -1883.034027 -1894.295304 -1734.586106
114473  gdb_114474                OCC1CC2C3NC3C12       3.28274    1.243640    1.135480   3.0186   77.62 -0.2273  0.0689  0.2962  1147.5650  0.172343 -403.066706 -403.058729 -403.057785 -403.099267  31.643 -1874.908413 -1887.678221 -1898.940125 -1739.092248
114474  gdb_114475                OCC1CC2C3OC3C12       3.30882    1.270360    1.158220   2.5696   73.63 -0.2492  0.0656  0.3148  1115.8973  0.159550 -422.951950 -422.944054 -422.943110 -422.984482  30.882 -1815.168929 -1827.101013 -1837.769921 -1686.072130
114475  gdb_114476                OCC1OC2C3CC3C12       3.36789    1.283880    1.203930   2.8109   73.80 -0.2437  0.0551  0.2988  1099.5919  0.160337 -422.952451 -422.944785 -422.943841 -422.984807  30.455 -1815.483311 -1827.559722 -1838.228630 -1686.276070
114476  gdb_114477                OCC1OC2C3CN3C12       3.49625    1.285600    1.197510   1.6142   70.44 -0.2358  0.0418  0.2777  1080.4942  0.148505 -438.986221 -438.978622 -438.977678 -439.018618  29.703 -1688.070119 -1699.299392 -1709.375304 -1565.265980
114477  gdb_114478                OCC1OC2C3NC3C12       3.37618    1.319940    1.214100   4.1519   70.76 -0.2358  0.0562  0.2920  1072.5513  0.148579 -438.989842 -438.982243 -438.981299 -439.022172  29.794 -1690.342329 -1701.571602 -1711.647514 -1567.496147
114478  gdb_114479                OCC1OC2C3OC3C12       3.39437    1.352460    1.242300   3.6213   66.79 -0.2484  0.0437  0.2921  1040.1657  0.135788 -458.874291 -458.866792 -458.865847 -458.906577  29.008 -1630.103975 -1640.507446 -1649.989735 -1513.967746
114479  gdb_114480                 CCC1CC2C=CCC12       2.84642    1.241380    1.103770   0.1748   89.73 -0.2309  0.0288  0.2597  1251.2846  0.207720 -351.163244 -351.154698 -351.153753 -351.196738  33.656 -2220.424281 -2235.503950 -2248.544215 -2065.701270
114480  gdb_114481                 CCC1CC2N=COC12       3.25228    1.240500    1.101030   1.7065   77.86 -0.2417  0.0202  0.2618  1187.9812  0.172656 -403.158297 -403.150145 -403.149201 -403.191739  30.935 -1932.382590 -1945.042584 -1956.304488 -1797.119260
114481  gdb_114482                 CCC1OC2C=CCC12       2.96006    1.284330    1.165830   1.8027   82.48 -0.2370  0.0126  0.2496  1183.2871  0.184103 -387.091074 -387.082861 -387.081917 -387.124061  31.959 -2038.803724 -2052.314620 -2064.169520 -1896.877503
114482  gdb_114483                 COC1CC2C=CCC12       3.07564    1.285660    1.120870   1.0110   83.63 -0.2290  0.0313  0.2603  1189.7592  0.183794 -387.080829 -387.072465 -387.071521 -387.114648  32.004 -2032.374894 -2045.791037 -2057.645937 -1890.970761
114483  gdb_114484                 COC1CC2N=COC12       3.26144    1.354280    1.188380   2.1665   71.63 -0.2431  0.0207  0.2638  1094.2910  0.148602 -439.070262 -439.062335 -439.061391 -439.103818  29.261 -1740.806602 -1751.830053 -1761.905965 -1618.729747
114484  gdb_114485                 OCC1CC2C=CCC12       2.86158    1.266650    1.128620   1.2690   82.57 -0.2323  0.0268  0.2591  1181.4496  0.184323 -387.083461 -387.075153 -387.074209 -387.116616  32.387 -2034.026498 -2047.477781 -2059.332681 -1892.205699
114485  gdb_114486                 OCC1CC2N=COC12       3.29159    1.258290    1.114760   1.7587   70.76 -0.2443  0.0182  0.2625  1123.2526  0.149175 -439.078255 -439.070291 -439.069347 -439.111644  29.681 -1745.822282 -1756.822515 -1766.898427 -1623.640632
114486  gdb_114487                 OCC1OC2C=CCC12       2.96175    1.320430    1.208060   2.8933   74.98 -0.2434  0.0041  0.2475  1107.3336  0.161207 -423.012770 -423.005011 -423.004067 -423.045289  30.275 -1853.334026 -1865.352079 -1876.020987 -1724.229070
114487  gdb_114488               CCC1CC2CC(=O)C12       2.60895    1.295080    1.013980   2.7565   82.41 -0.2356 -0.0196  0.2160  1258.8314  0.182029 -387.090392 -387.081554 -387.080610 -387.124497  33.546 -2038.375763 -2051.494466 -2063.349366 -1897.151097
114488  gdb_114489               CCC1CC2CC(=O)N12       2.50532    1.592030    1.114780   3.4651   79.13 -0.2354 -0.0011  0.2343  1142.8347  0.171309 -403.148224 -403.139744 -403.138799 -403.181458  32.313 -1926.061692 -1938.515863 -1949.777140 -1790.667840
114489  gdb_114490               CCC1CC2NC(=O)C12       2.66923    1.323040    1.036450   3.5653   78.91 -0.2416  0.0274  0.2690  1219.4519  0.171714 -403.162328 -403.153763 -403.152819 -403.195849  32.591 -1934.912079 -1947.312912 -1958.574816 -1799.698322
114490  gdb_114491               CCC1CC2OC(=N)C12       2.73319    1.303570    1.037860   2.6375   79.79 -0.2574  0.0253  0.2826  1224.7829  0.171421 -403.139559 -403.131056 -403.130112 -403.173104  32.316 -1920.624326 -1933.064065 -1944.325969 -1785.425630
114491  gdb_114492               CCC1CC2OC(=O)C12       2.74530    1.313880    1.044910   4.1042   74.66 -0.2696  0.0081  0.2777  1200.1887  0.159465 -423.044276 -423.035935 -423.034991 -423.077741  31.268 -1873.104325 -1884.757167 -1895.426075 -1744.592992
114492  gdb_114493               CCC1CN2CC(=O)C12       2.69455    1.288900    1.015710   2.0220   78.74 -0.2320 -0.0301  0.2019  1239.2967  0.170498 -403.122327 -403.113654 -403.112710 -403.156271  32.518 -1909.811091 -1922.144153 -1933.406057 -1774.862771
114493  gdb_114494               CCC1OC2CC(=O)C12       2.72060    1.330350    1.066370   1.8026   75.68 -0.2463 -0.0293  0.2170  1190.7166  0.157967 -423.016237 -423.007660 -423.006716 -423.049984  32.039 -1855.509600 -1867.014350 -1877.683258 -1727.175224
114494  gdb_114495               CCN1CC2CC(=O)C12       2.78187    1.334120    1.039780   2.3683   80.50 -0.2051 -0.0257  0.1794  1213.0945  0.170237 -403.125583 -403.116860 -403.115916 -403.159428  32.665 -1911.854261 -1924.155947 -1935.417851 -1776.843817
114495  gdb_114496               CCN1CC2NC(=O)C12       2.86743    1.343100    1.052710   3.2299   76.76 -0.2118  0.0179  0.2298  1182.4657  0.159895 -419.196706 -419.188275 -419.187330 -419.230092  31.662 -1807.880412 -1819.476151 -1830.144431 -1678.959315
114496  gdb_114497               CCN1CC2OC(=N)C12       3.40848    1.132780    0.959220   3.0781   78.21 -0.2228  0.0205  0.2433  1277.4878  0.159372 -419.169274 -419.160889 -419.159945 -419.202608  31.529 -1790.666585 -1802.291189 -1812.960097 -1661.712858
114497  gdb_114498               CCN1CC2OC(=O)C12       3.42233    1.134310    0.963230   4.6153   72.88 -0.2283  0.0032  0.2316  1254.0372  0.147420 -439.073260 -439.065035 -439.064091 -439.106518  30.490 -1742.687874 -1753.524327 -1763.600239 -1620.424021
114498  gdb_114499               COC1CC2CC(=O)C12       2.60041    1.423160    1.086740   3.7521   76.25 -0.2354 -0.0172  0.2182  1165.9919  0.158033 -423.005406 -422.996788 -422.995843 -423.039626  31.892 -1848.713050 -1860.192072 -1870.860353 -1720.675486
114499  gdb_114500               COC1CC2NC(=O)C12       2.69910    1.437070    1.099540   4.5606   72.86 -0.2416  0.0279  0.2695  1134.8686  0.147671 -439.076143 -439.067813 -439.066868 -439.109490  30.982 -1744.496983 -1755.267547 -1765.342832 -1622.288978
114500  gdb_114501               COC1CC2OC(=N)C12       2.77179    1.412930    1.101470   3.6176   73.70 -0.2554  0.0257  0.2811  1139.5911  0.147435 -439.052751 -439.044515 -439.043570 -439.086047  30.650 -1729.818292 -1740.647843 -1750.723127 -1607.578284
114501  gdb_114502               COC1CC2OC(=O)C12       2.77390    1.432850    1.113500   5.0183   68.56 -0.2652  0.0086  0.2738  1112.6085  0.135485 -458.957985 -458.949912 -458.948968 -458.991193  29.607 -1682.622713 -1692.665994 -1702.148910 -1567.065048
114502  gdb_114503               COC1CN2CC(=O)C12       2.66427    1.429300    1.093570   3.1352   72.71 -0.2333 -0.0286  0.2047  1142.6822  0.146432 -439.036111 -439.027673 -439.026729 -439.070003  30.892 -1719.376543 -1730.079336 -1740.155248 -1597.510530
114503  gdb_114504               OCC1CC2CC(=O)C12       2.64238    1.313190    1.024430   1.4995   75.31 -0.2389 -0.0223  0.2166  1194.3301  0.158614 -423.010847 -423.002231 -423.001287 -423.044763  32.264 -1852.127326 -1863.607604 -1874.276512 -1723.899000
114504  gdb_114505               OCC1CC2CC(=O)N12       2.36588    1.848970    1.300410   3.2539   71.85 -0.2452 -0.0120  0.2332  1007.0317  0.148780 -439.073958 -439.066174 -439.065230 -439.106310  30.174 -1743.125876 -1754.239060 -1764.314972 -1620.293499
114505  gdb_114506               OCC1CC2NC(=O)C12       2.70478    1.344230    1.049710   2.3750   71.83 -0.2443  0.0252  0.2695  1153.8851  0.148301 -439.083047 -439.074695 -439.073751 -439.116430  31.303 -1748.829305 -1759.586064 -1769.661976 -1626.643890
114506  gdb_114507               OCC1CC2OC(=N)C12       2.77339    1.322080    1.049640   1.4052   72.69 -0.2596  0.0229  0.2826  1159.9473  0.148007 -439.060032 -439.051743 -439.050799 -439.093418  31.033 -1734.387185 -1745.183478 -1755.259390 -1612.203653
114507  gdb_114508               OCC1CC2OC(=O)C12       2.78631    1.333180    1.057600   2.9270   67.61 -0.2719  0.0057  0.2776  1135.1527  0.136011 -458.964584 -458.956451 -458.955507 -458.997895  29.996 -1686.763645 -1696.769276 -1706.252192 -1571.270613
114508  gdb_114509               OCC1CN2CC(=O)C12       2.72818    1.308220    1.026670   1.3310   71.69 -0.2333 -0.0328  0.2005  1174.2056  0.147052 -439.042435 -439.033970 -439.033026 -439.076260  31.236 -1723.344909 -1734.030760 -1744.106672 -1601.436853
114509  gdb_114510               OCC1OC2CC(=O)C12       2.76105    1.345480    1.085110   2.6689   68.42 -0.2534 -0.0360  0.2174  1124.1388  0.135027 -458.936856 -458.928708 -458.927763 -458.970193  30.405 -1669.364075 -1679.360294 -1688.842582 -1553.887359
114510  gdb_114511                CC1CC2CC(CO)C12       2.37918    1.309920    0.997950   1.2701   85.22 -0.2572  0.0731  0.3303  1289.9871  0.206195 -388.255848 -388.246556 -388.245611 -388.290090  35.686 -2141.858272 -2156.469191 -2169.509456 -1987.348613
114511  gdb_114512                CC1CC2OC(CO)C12       2.51337    1.332590    1.045470   2.6157   77.97 -0.2422  0.0669  0.3090  1224.7495  0.182699 -424.185412 -424.176516 -424.175572 -424.219306  33.849 -1961.325815 -1974.407495 -1986.262395 -1819.712722
114512  gdb_114513                CC1OC2CC(CO)C12       2.66108    1.238590    0.994950   2.5693   78.07 -0.2376  0.0632  0.3007  1258.0705  0.182246 -424.183623 -424.174548 -424.173604 -424.217894  34.136 -1960.203202 -1973.172558 -1985.027458 -1818.826679
114513  gdb_114514                CCC1CC2CC(C)C12       2.35126    1.353570    1.039550   0.1335   91.98 -0.2578  0.0694  0.3272  1308.0405  0.229691 -352.334760 -352.325277 -352.324333 -352.369221  36.892 -2327.709495 -2343.978293 -2358.205177 -2160.222323
114514  gdb_114515                CCC1CC2CC(O)C12       2.42443    1.342070    1.027680   1.4165   85.18 -0.2482  0.0651  0.3134  1278.6174  0.205973 -388.263227 -388.253914 -388.252970 -388.297676  35.779 -2146.488661 -2161.086403 -2174.127295 -1992.108897
114515  gdb_114516                CCC1CC2OC(C)C12       2.64913    1.228240    0.989900   1.6990   85.31 -0.2337  0.0745  0.3081  1319.1704  0.205530 -388.263278 -388.253917 -388.252972 -388.297828  35.486 -2146.520664 -2161.088285 -2174.128550 -1992.204278
114516  gdb_114517                CCC1OC2CC(C)C12       2.48503    1.312620    1.026700   1.6600   85.46 -0.2337  0.0757  0.3094  1293.5838  0.205627 -388.263720 -388.254413 -388.253468 -388.298004  35.463 -2146.798023 -2161.399530 -2174.439794 -1992.314720
114517  gdb_114518                CCC1OC2CC(O)C12       2.52062    1.352660    1.053180   0.5824   77.97 -0.2419  0.0614  0.3033  1226.6474  0.182236 -424.190961 -424.181998 -424.181054 -424.224796  34.166 -1964.807863 -1977.847500 -1989.702400 -1823.157746
114518  gdb_114519                CCC1OC2CN(C)C12       2.92495    1.201040    1.000900   1.9872   83.45 -0.2112  0.0788  0.2900  1307.5249  0.193521 -404.303007 -404.293788 -404.292844 -404.337102  34.571 -2022.846798 -2036.614345 -2049.062241 -1874.622269
114519  gdb_114520                CCN1CC2OC(C)C12       2.94395    1.188730    1.000050   1.9930   83.37 -0.2117  0.0794  0.2911  1301.6199  0.193522 -404.305703 -404.296583 -404.295639 -404.339595  34.574 -2024.538562 -2038.368233 -2050.816129 -1876.186649
114520  gdb_114521                CN1CC2OC(CO)C12       2.99472    1.208210    1.013570   3.2475   75.73 -0.2153  0.0626  0.2779  1240.9888  0.170648 -440.223865 -440.215075 -440.214131 -440.257544  32.952 -1836.851247 -1849.110263 -1860.372167 -1701.480613
114521  gdb_114522                COC1CC2CC(C)C12       2.55904    1.369790    1.064840   1.0297   85.70 -0.2418  0.0703  0.3120  1249.7124  0.205753 -388.255061 -388.245792 -388.244847 -388.289337  35.244 -2141.364422 -2155.989775 -2169.030039 -1986.876099
114522  gdb_114523                COC1CC2CC(O)C12       2.34831    1.569470    1.144740   2.9570   78.17 -0.2416  0.0629  0.3046  1151.6577  0.182999 -424.186441 -424.177782 -424.176838 -424.219863  33.456 -1961.971522 -1975.201922 -1987.056822 -1820.062244
114523  gdb_114524                COC1CC2OC(C)C12       2.64305    1.392260    1.091010   2.1072   78.78 -0.2341  0.0702  0.3043  1195.6058  0.181816 -424.182726 -424.173761 -424.172817 -424.216569  33.691 -1959.640326 -1972.678708 -1984.533608 -1817.995229
114524  gdb_114525                COC1CN2CC(C)C12       2.46040    1.448580    1.085340   1.4464   82.15 -0.2099  0.0607  0.2706  1215.4824  0.194344 -404.288546 -404.279430 -404.278486 -404.322838  34.170 -2013.772390 -2027.604571 -2040.052467 -1865.671481
114525  gdb_114526                COC1CN2CC(O)C12       2.43469    1.518610    1.122010   0.5199   75.45 -0.2125  0.0527  0.2652  1153.0163  0.170234 -440.208518 -440.199512 -440.198568 -440.242769  33.210 -1827.220867 -1839.344341 -1850.606245 -1692.209168
114526  gdb_114527                OCC1CC2CC(O)C12       2.44879    1.370070    1.043380   2.1587   77.99 -0.2503  0.0645  0.3149  1210.4524  0.182636 -424.184873 -424.175805 -424.174860 -424.218991  34.509 -1960.987588 -1973.961336 -1985.815609 -1819.515056
114527  gdb_114528                OCC1CN2CC(O)C12       2.56301    1.361290    1.046720   2.8589   74.41 -0.2109  0.0523  0.2632  1188.1751  0.171290 -440.217915 -440.209036 -440.208092 -440.251758  33.391 -1833.117569 -1845.320736 -1856.582640 -1697.849846
114528  gdb_114529                OCC1OC2CC(O)C12       2.55441    1.369870    1.072890   1.6928   70.64 -0.2500  0.0529  0.3030  1159.3244  0.159240 -460.112328 -460.103783 -460.102839 -460.145760  32.535 -1779.131715 -1790.655917 -1801.324825 -1650.343650
114529  gdb_114530                CCC1CC2CC(C1)O2       3.49051    1.107390    0.999310   1.5599   84.25 -0.2354  0.0746  0.3100  1310.1901  0.208150 -388.290195 -388.281809 -388.280865 -388.323201  33.394 -2163.411324 -2178.590766 -2191.631658 -2008.126064
114530  gdb_114531                CCC1CC2CC(C2)C1       3.36219    1.093490    0.985920   0.0861   91.85 -0.2712  0.0796  0.3508  1358.9496  0.232216 -352.365832 -352.357279 -352.356334 -352.398799  34.794 -2347.207455 -2364.059836 -2378.286093 -2178.782784
114531  gdb_114532                CCC1CC2CC(C2)O1       3.47414    1.167780    1.051060   1.2738   85.36 -0.2337  0.0844  0.3180  1272.6055  0.207932 -388.288605 -388.280263 -388.279319 -388.321419  33.500 -2162.413584 -2177.620637 -2190.661529 -2007.007843
114532  gdb_114533                CCC1CN2CC(C2)O1       3.58921    1.183960    1.065520   0.3010   81.82 -0.2082  0.0840  0.2922  1238.9248  0.196269 -404.313803 -404.305587 -404.304642 -404.346583  32.631 -2029.621385 -2044.018324 -2056.465592 -1880.571682
114533  gdb_114534                CCC1OC2CC(C2)O1       3.65786    1.213170    1.097980   1.3359   78.38 -0.2406  0.0915  0.3322  1206.1332  0.183714 -424.213557 -424.205468 -424.204524 -424.246158  32.137 -1978.987056 -1992.575136 -2004.430036 -1836.562593
114534  gdb_114535                COC1CC2CC(C1)O2       3.32313    1.269230    1.182920   1.7090   77.75 -0.2348  0.0820  0.3169  1148.8035  0.184313 -424.208648 -424.200600 -424.199656 -424.241173  31.687 -1975.906614 -1989.520422 -2001.375322 -1833.434461
114535  gdb_114536                COC1CC2CC(C2)C1       3.49300    1.142120    1.031730   1.0574   85.31 -0.2432  0.0793  0.3225  1277.2016  0.208274 -388.281413 -388.273049 -388.272104 -388.314378  33.215 -2157.900540 -2173.093787 -2186.134052 -2002.589552
114536  gdb_114537                COC1CC2CC(C2)O1       3.31551    1.344990    1.237110   0.5368   78.30 -0.2501  0.0884  0.3386  1118.2773  0.184427 -424.212734 -424.204731 -424.203787 -424.245168  31.636 -1978.470616 -1992.112662 -2003.967562 -1835.941359
114537  gdb_114538                COC1CN2CC(C2)O1       3.45470    1.353650    1.241270   0.9961   74.87 -0.2125  0.0888  0.3013  1093.1954  0.172704 -440.238300 -440.230431 -440.229487 -440.270659  30.792 -1845.909340 -1858.746291 -1870.008195 -1709.710394
114538  gdb_114539                OCC1CC2CC(C1)O2       3.31174    1.187320    1.083890   2.7641   77.06 -0.2336  0.0737  0.3074  1192.5224  0.184652 -424.211002 -424.202775 -424.201831 -424.243970  32.188 -1977.383770 -1990.885254 -2002.740154 -1835.189604
114539  gdb_114540                OCC1CC2CC(C2)C1       3.41603    1.107170    0.996380   1.2413   84.76 -0.2617  0.0780  0.3398  1291.6355  0.208747 -388.287441 -388.279085 -388.278140 -388.320304  33.536 -2161.683164 -2176.881432 -2189.921696 -2006.308170
114540  gdb_114541                OCC1CC2CC(C2)O1       3.50239    1.191680    1.066610   2.6782   77.83 -0.2435  0.0796  0.3231  1201.4087  0.185026 -424.211864 -424.203959 -424.203015 -424.244306  31.822 -1977.924683 -1991.628225 -2003.483125 -1835.400447
114541  gdb_114542                OCC1CN2CC(C2)O1       3.61186    1.209640    1.082960   1.6484   74.29 -0.2169  0.0787  0.2956  1167.0872  0.173263 -440.236537 -440.228731 -440.227787 -440.269027  31.002 -1844.803041 -1857.679526 -1868.941430 -1708.686299
114542  gdb_114543                OCC1OC2CC(C2)O1       3.33376    1.344410    1.307810   0.7403   71.20 -0.2361  0.0760  0.3121  1061.5124  0.159689 -460.129297 -460.121128 -460.120184 -460.162576  30.989 -1789.779915 -1801.540061 -1812.208969 -1660.895841
114543  gdb_114544                CC12CC(C1)CC2CO       2.52418    1.388540    1.087000   1.3465   85.23 -0.2614  0.0791  0.3405  1217.2523  0.207118 -388.283498 -388.274674 -388.273730 -388.316556  35.155 -2159.208896 -2174.113490 -2187.154382 -2003.956267
114544  gdb_114545                CC12CC(C1)OC2CO       2.61170    1.453050    1.134680   2.8527   77.84 -0.2423  0.0755  0.3178  1151.4796  0.183420 -424.206660 -424.198270 -424.197326 -424.239350  33.407 -1974.659126 -1988.058326 -1999.913226 -1832.290512
114545  gdb_114546                CC12CC(CC1CO)O2       2.64851    1.373080    1.096120   2.6501   77.80 -0.2398  0.0740  0.3139  1178.9886  0.182706 -424.207495 -424.198778 -424.197834 -424.240613  33.998 -1975.183096 -1988.377101 -2000.232001 -1833.083056
114546  gdb_114547                CCC1CC2CC1(C)C2       2.49270    1.367290    1.074690   0.1180   92.31 -0.2806  0.0851  0.3657  1280.4559  0.230498 -352.362965 -352.353908 -352.352964 -352.396196  36.451 -2345.408386 -2361.944504 -2376.171388 -2177.149378
114547  gdb_114548                CCC1CC2CC1(C)O2       2.60987    1.354960    1.084720   1.6121   84.73 -0.2374  0.0848  0.3222  1241.7211  0.206188 -388.287433 -388.278508 -388.277564 -388.320647  35.271 -2161.678144 -2176.519359 -2189.560251 -2006.523406
114548  gdb_114549                CCC1CC2CC1(O)C2       2.57270    1.378490    1.092010   1.2859   84.94 -0.2532  0.0762  0.3295  1229.2671  0.207073 -388.290925 -388.282188 -388.281244 -388.323888  35.213 -2163.869405 -2178.828592 -2191.869484 -2008.557163
114549  gdb_114550                CCC1CN2CC1(O)C2       2.61039    1.392560    1.096760   0.9633   81.07 -0.2241  0.0659  0.2899  1205.0419  0.195676 -404.317190 -404.308614 -404.307670 -404.350081  34.228 -2031.746758 -2045.917793 -2058.365689 -1882.766708
114550  gdb_114551                CCC1OC2CC1(C)C2       2.57618    1.425610    1.118630   1.5989   85.42 -0.2339  0.0861  0.3200  1217.0832  0.206264 -388.284578 -388.275730 -388.274786 -388.317706  35.144 -2159.886606 -2174.776139 -2187.817031 -2004.677902
114551  gdb_114552                CCC1OC2CC1(O)C2       2.64960    1.433610    1.132820   2.2256   78.15 -0.2368  0.0692  0.3060  1169.0506  0.182692 -424.210227 -424.201643 -424.200699 -424.243165  33.985 -1976.897451 -1990.174914 -2002.029814 -1834.684459
114552  gdb_114553                COC1CC2CC1(C)C2       2.53629    1.488660    1.152120   0.9056   85.96 -0.2450  0.0894  0.3344  1187.6711  0.206578 -388.281721 -388.272889 -388.271945 -388.314800  34.807 -2158.093812 -2172.993386 -2186.034278 -2002.854361
114553  gdb_114554                COC1CC2CC1(C)O2       2.64359    1.478440    1.164270   1.5361   78.39 -0.2391  0.0883  0.3274  1148.7917  0.182247 -424.204906 -424.196196 -424.195252 -424.238006  33.634 -1973.558476 -1986.756872 -1998.611772 -1831.447140
114554  gdb_114555                COC1CC2CC1(O)C2       2.62942    1.495870    1.168830   2.0048   78.44 -0.2469  0.0858  0.3327  1137.5975  0.183362 -424.209840 -424.201432 -424.200487 -424.242545  33.376 -1976.654605 -1990.042510 -2001.896782 -1834.295403
114555  gdb_114556                COC1CN2CC1(O)C2       2.66348    1.507040    1.172470   0.6383   74.80 -0.2188  0.0664  0.2852  1117.5482  0.171576 -440.231832 -440.223468 -440.222523 -440.264576  32.641 -1841.850612 -1854.376946 -1865.638223 -1705.893257
114556  gdb_114557                COC1OC2CC1(C)C2       2.61361    1.553740    1.198900   0.8620   78.83 -0.2457  0.0947  0.3404  1127.2765  0.182523 -424.209404 -424.200782 -424.199838 -424.242377  33.411 -1976.381011 -1989.634629 -2001.489529 -1834.189982
114557  gdb_114558                COC1OC2CC1(O)C2       2.70174    1.557750    1.213380   0.7048   71.42 -0.2505  0.0814  0.3319  1079.4947  0.159245 -460.135290 -460.127073 -460.126129 -460.167907  32.011 -1793.540576 -1805.270602 -1815.939510 -1664.241092
114558  gdb_114559                OCC1CC2CC1(O)C2       2.60369    1.400060    1.103770   1.6983   77.83 -0.2553  0.0745  0.3298  1166.4464  0.183700 -424.211430 -424.202914 -424.201969 -424.244246  33.928 -1977.652344 -1990.972478 -2002.826750 -1835.362796
114559  gdb_114560                OCC1CN2CC1(O)C2       2.64028    1.416980    1.109600   2.0404   74.01 -0.2246  0.0639  0.2885  1141.6357  0.172255 -440.237657 -440.229297 -440.228353 -440.270419  32.953 -1845.505852 -1858.034696 -1869.296600 -1709.559792
114560  gdb_114561                OCC1OC2CC1(O)C2       2.68436    1.461880    1.148520   3.8241   70.65 -0.2435  0.0612  0.3048  1103.3688  0.159851 -460.131636 -460.123526 -460.122581 -460.164123  32.251 -1791.247658 -1803.044828 -1813.713108 -1661.866598
114561  gdb_114562                 CCC1CC2CC12C#C       2.51505    1.201520    0.955510   0.7658   90.64 -0.2286  0.0405  0.2691  1332.7937  0.181398 -349.902615 -349.893340 -349.892396 -349.936496  35.772 -2057.219858 -2070.064967 -2081.919867 -1916.110654
114562  gdb_114563                 CCC1CC2CC12C#N       2.54914    1.197770    0.957930   4.3447   84.66 -0.2664  0.0198  0.2862  1306.7034  0.171336 -366.010774 -366.001892 -366.000948 -366.044475  33.507 -1976.486433 -1988.688973 -1999.950877 -1841.641651
114563  gdb_114564                 CCC1CC2NC12C#C       2.62158    1.200320    0.960730   1.2090   87.58 -0.2215  0.0313  0.2527  1309.1007  0.169963 -365.941959 -365.932833 -365.931889 -365.975743  34.944 -1933.304401 -1945.353829 -1956.615733 -1798.511703
114564  gdb_114565                 CCC1CC2NC12C#N       2.65777    1.195700    0.962770   3.4241   81.73 -0.2508  0.0098  0.2606  1283.7596  0.159783 -382.047727 -382.038976 -382.038032 -382.081358  32.752 -1851.070601 -1862.466165 -1873.135073 -1722.559268
114565  gdb_114566                 CCC1CC2OC12C#C       2.63168    1.218930    0.966330   1.7970   83.32 -0.2424  0.0201  0.2625  1286.6151  0.156997 -385.823824 -385.814783 -385.813839 -385.857622  34.211 -1871.444564 -1882.658777 -1893.327685 -1743.398215
114566  gdb_114567                 CCC1CC2OC12C#N       2.66916    1.213310    0.967450   4.2747   77.59 -0.2762 -0.0027  0.2735  1262.3638  0.146753 -401.927884 -401.919203 -401.918259 -401.961521  32.099 -1788.138979 -1798.689915 -1808.765827 -1666.368975
114567  gdb_114568                 CCC1CN2CC12C#C       2.58607    1.205820    0.957770   1.8609   86.74 -0.2313  0.0197  0.2509  1310.8619  0.169721 -365.937930 -365.928790 -365.927846 -365.971803  34.801 -1930.776167 -1942.816810 -1954.078714 -1796.039317
114568  gdb_114569                 CCC1CN2CC12C#N       2.61848    1.202430    0.960160   4.7235   80.80 -0.2589 -0.0020  0.2569  1285.4715  0.159591 -382.043468 -382.034722 -382.033777 -382.077111  32.616 -1848.398041 -1859.796741 -1870.465022 -1719.894237
114569  gdb_114570                 CCC1NC2CC12C#N       2.66327    1.198510    0.962550   3.5697   81.65 -0.2367  0.0160  0.2528  1281.3749  0.159843 -382.046171 -382.037415 -382.036471 -382.079773  32.927 -1850.094197 -1861.486623 -1872.155531 -1721.564666
114570  gdb_114571                 CCC1OC2CC12C#C       2.78130    1.189120    0.967600   0.8532   83.47 -0.2318  0.0323  0.2641  1285.8465  0.157212 -385.820747 -385.811746 -385.810802 -385.854401  34.281 -1869.513718 -1880.753032 -1891.421940 -1741.377008
114571  gdb_114572                 CCC1OC2CC12C#N       2.81698    1.185860    0.969680   3.1090   77.79 -0.2616  0.0099  0.2715  1260.0066  0.147068 -401.927290 -401.918667 -401.917723 -401.960798  32.055 -1787.766238 -1798.353570 -1808.429482 -1665.915286
114572  gdb_114573                 CCN1CC2CC12C#N       2.51178    1.307550    1.009920   4.5576   81.83 -0.2315  0.0082  0.2397  1239.4658  0.159139 -382.041094 -382.032337 -382.031393 -382.074704  32.769 -1846.908334 -1858.300133 -1868.969041 -1718.383823
114573  gdb_114574                 CNC1CC2NC12C#N       2.65219    1.251780    0.996960   4.1307   78.98 -0.2275  0.0100  0.2375  1233.7269  0.148627 -398.086186 -398.077566 -398.076621 -398.119673  32.022 -1726.599799 -1737.188385 -1747.263670 -1604.375478
114574  gdb_114575                 CNC1CC2OC12C#N       2.64656    1.273270    0.999320   4.8812   74.89 -0.2348 -0.0031  0.2318  1214.6572  0.135539 -417.965382 -417.956811 -417.955866 -417.998906  31.421 -1663.065140 -1672.795922 -1682.278210 -1547.601601
114575  gdb_114576                 CNC1CN2CC12C#N       2.56788    1.263300    0.986440   5.3235   78.19 -0.2349 -0.0022  0.2327  1241.5264  0.148262 -398.080173 -398.071493 -398.070549 -398.113837  32.019 -1722.826587 -1733.377523 -1743.453435 -1600.713336
114576  gdb_114577                 COC1CC2CC12C#C       2.57772    1.282420    1.012040   1.5347   84.31 -0.2319  0.0392  0.2711  1245.0896  0.157507 -385.819443 -385.810425 -385.809481 -385.853146  34.058 -1868.695447 -1879.924093 -1890.593001 -1740.589484
114577  gdb_114578                 COC1CC2CC12C#N       2.60033    1.282340    1.016010   4.8089   78.42 -0.2645  0.0182  0.2827  1218.4074  0.147468 -401.927093 -401.918470 -401.917526 -401.960637  31.788 -1787.642619 -1798.229951 -1808.305863 -1665.814257
114578  gdb_114579                 COC1CC2NC12C#C       2.61623    1.294550    1.005310   2.0352   81.25 -0.2246  0.0296  0.2542  1229.3072  0.145869 -401.854305 -401.845385 -401.844441 -401.888036  33.299 -1741.967494 -1752.368456 -1762.444368 -1620.256476
114579  gdb_114580                 COC1CC2NC12C#N       2.11141    1.634600    1.096890   2.5191   75.13 -0.2518  0.0053  0.2571  1126.4266  0.135726 -417.961360 -417.952813 -417.951869 -417.994970  31.099 -1660.541299 -1670.287141 -1679.770057 -1545.131726
114580  gdb_114581                 COC1CC2OC12C#C       2.62379    1.314380    1.009580   2.8022   77.06 -0.2457  0.0184  0.2641  1208.8948  0.132924 -421.735542 -421.726716 -421.725772 -421.769257  32.562 -1679.713581 -1689.284976 -1698.767892 -1564.730087
114581  gdb_114582                 COC1CC2OC12C#N       2.11533    1.666180    1.098140   3.4717   71.14 -0.2668 -0.0078  0.2590  1108.6341  0.122733 -437.840801 -437.832322 -437.831377 -437.874416  30.442 -1597.160380 -1606.060340 -1614.949632 -1488.491509
114582  gdb_114583                 COC1CN2CC12C#C       2.11572    1.612260    1.098560   1.7025   80.04 -0.2384  0.0143  0.2527  1149.1337  0.145874 -401.855221 -401.846347 -401.845402 -401.888893  33.080 -1742.542292 -1752.972119 -1763.047404 -1620.794251
114583  gdb_114584                 COC1CN2CC12C#N       2.13833    1.603830    1.100340   3.7535   74.34 -0.2658 -0.0072  0.2586  1126.8919  0.135635 -417.960449 -417.951934 -417.950990 -417.993991  30.944 -1659.969638 -1669.735561 -1679.218477 -1544.517395
114584  gdb_114585                 OCC1CC2CC12C#C       2.57095    1.205070    0.961340   1.2225   83.48 -0.2302  0.0390  0.2692  1272.3076  0.158010 -385.822533 -385.813476 -385.812532 -385.856297  34.476 -1870.634449 -1881.838623 -1892.507531 -1742.566765
114585  gdb_114586                 OCC1CC2CC12C#N       2.62014    1.199500    0.964210   4.2495   77.55 -0.2680  0.0181  0.2862  1245.5878  0.147954 -401.930403 -401.921749 -401.920805 -401.963956  32.201 -1789.719674 -1800.287553 -1810.363465 -1667.896959
114586  gdb_114587                 OCC1CC2NC12C#C       2.69224    1.201780    0.967730   0.8705   80.33 -0.2235  0.0296  0.2531  1247.9360  0.146512 -401.862108 -401.853169 -401.852225 -401.895814  33.697 -1746.863947 -1757.252986 -1767.328898 -1625.137241
114587  gdb_114588                 OCC1CC2NC12C#N       2.73813    1.196450    0.970020   3.0577   74.55 -0.2529  0.0079  0.2608  1222.1973  0.136322 -417.967571 -417.959016 -417.958072 -418.001095  31.499 -1664.438757 -1674.179579 -1683.662495 -1548.975219
114588  gdb_114589                 OCC1CC2OC12C#C       2.71295    1.219110    0.973650   0.7811   76.13 -0.2447  0.0180  0.2627  1225.4800  0.133576 -421.743775 -421.734943 -421.733999 -421.777446  32.937 -1684.879863 -1694.447492 -1703.930408 -1569.868758
114589  gdb_114590                 OCC1CC2OC12C#N       2.76027    1.213050    0.975070   3.6272   70.46 -0.2783 -0.0051  0.2731  1200.7010  0.123292 -437.847541 -437.839063 -437.838119 -437.881066  30.832 -1601.389790 -1610.290378 -1619.180298 -1492.664443
114590  gdb_114591                 OCC1CN2CC12C#C       2.63822    1.210990    0.964120   2.6942   79.62 -0.2329  0.0182  0.2511  1249.9449  0.146288 -401.857547 -401.848618 -401.847674 -401.891337  33.512 -1744.001878 -1754.397192 -1764.473104 -1622.327883
114591  gdb_114592                 OCC1CN2CC12C#N       2.68684    1.205930    0.967060   4.9567   73.74 -0.2604 -0.0037  0.2567  1223.8404  0.136100 -417.962823 -417.954277 -417.953333 -417.996404  31.344 -1661.459344 -1671.205814 -1680.688730 -1546.031574
114592  gdb_114593                 OCC1NC2CC12C#N       2.86286    1.179130    0.970620   3.7184   74.20 -0.2485  0.0093  0.2578  1217.3405  0.137082 -417.967098 -417.958821 -417.957877 -418.000272  31.125 -1664.141945 -1674.057215 -1683.540131 -1548.458779
114593  gdb_114594                 OCC1OC2CC12C#C       2.91498    1.180750    0.972610   2.0761   75.91 -0.2398  0.0260  0.2658  1225.3732  0.134200 -421.741157 -421.732562 -421.731618 -421.774492  32.658 -1683.237044 -1692.953394 -1702.436310 -1568.015097
114594  gdb_114595                 OCC1OC2CC12C#N       2.93843    1.178720    0.973740   3.3607   70.35 -0.2721  0.0032  0.2753  1200.4573  0.124024 -437.846784 -437.838567 -437.837623 -437.879937  30.466 -1600.914766 -1609.979134 -1618.869054 -1491.955986
114595  gdb_114596                 CCC1CC2CC12C=O       3.04578    1.061080    0.913710   3.0506   84.50 -0.2428 -0.0230  0.2198  1364.3226  0.181440 -387.083117 -387.073867 -387.072923 -387.117328  34.455 -2033.810635 -2046.670804 -2058.525704 -1892.652485
114596  gdb_114597                 CCC1CC2NC12C=O       3.21101    1.066440    0.924300   2.6116   81.66 -0.2380 -0.0342  0.2039  1335.8822  0.170378 -403.123487 -403.114508 -403.113564 -403.157289  33.468 -1910.539002 -1922.680046 -1933.941950 -1775.501575
114597  gdb_114598                 CCC1CC2OC12C=O       3.12375    1.086970    0.927830   3.8635   77.41 -0.2557 -0.0411  0.2146  1317.5037  0.157071 -422.999283 -422.990261 -422.989316 -423.033392  32.954 -1844.870812 -1856.096321 -1866.764601 -1716.763595
114598  gdb_114599                 CCC1CN2CC12C=O       2.28899    1.317370    0.984150   2.7947   80.39 -0.2455 -0.0320  0.2135  1277.2017  0.170059 -403.118632 -403.109584 -403.108640 -403.152728  33.468 -1907.492446 -1919.590192 -1930.852096 -1772.639506
114599  gdb_114600                 CCC1OC2CC12C=O       3.36693    1.059980    0.928030   2.0298   77.73 -0.2493 -0.0308  0.2185  1314.8701  0.157284 -423.001009 -422.992041 -422.991097 -423.034963  32.974 -1845.953893 -1857.213287 -1867.882195 -1717.749412
114600  gdb_114601                 CCN1CC2CC12C=O       2.99809    1.145630    0.964310   3.0345   81.62 -0.2233 -0.0276  0.1957  1293.8565  0.169636 -403.116614 -403.107591 -403.106647 -403.150464  33.598 -1906.226132 -1918.339566 -1929.601470 -1771.218826
114601  gdb_114602                 COC1CC2CC12C=O       3.09145    1.135530    0.967880   3.6506   78.31 -0.2441 -0.0242  0.2199  1271.3656  0.157613 -423.000337 -422.991354 -422.990410 -423.034320  32.745 -1845.532207 -1856.782188 -1867.451096 -1717.345923
114602  gdb_114603                 COC1CC2NC12C=O       3.20197    1.141830    0.964860   3.5795   75.50 -0.2424 -0.0361  0.2063  1253.8847  0.146286 -439.036463 -439.027695 -439.026751 -439.070199  31.837 -1719.597426 -1730.093141 -1740.169053 -1597.633521
114603  gdb_114604                 COC1CC2OC12C=O       1.92964    1.798110    1.126390   1.9289   70.76 -0.2532 -0.0432  0.2100  1108.9687  0.133194 -458.917578 -458.908764 -458.907820 -458.951753  31.308 -1657.266957 -1666.845254 -1676.328170 -1542.316093
114604  gdb_114605                 COC1CN2CC12C=O       2.45089    1.402590    1.052590   3.2691   73.94 -0.2477 -0.0449  0.2028  1170.3071  0.145885 -439.031871 -439.023003 -439.022058 -439.065926  31.834 -1716.715904 -1727.148869 -1737.224154 -1594.952175
114605  gdb_114606                 OCC1CC2CC12C=O       2.22397    1.423930    1.025040   3.9942   77.21 -0.2396 -0.0192  0.2204  1202.4970  0.158075 -423.003741 -422.994722 -422.993778 -423.037813  33.129 -1847.668248 -1858.895639 -1869.564547 -1719.537812
114606  gdb_114607                 OCC1CC2NC12C=O       2.28049    1.442910    1.042790   2.3141   74.05 -0.2428 -0.0401  0.2028  1169.8000  0.147057 -439.045016 -439.036225 -439.035281 -439.078908  32.200 -1724.964510 -1735.445793 -1745.521705 -1603.098497
114607  gdb_114608                 OCC1CC2OC12C=O       2.21388    1.515510    1.052380   4.0815   70.13 -0.2525 -0.0372  0.2153  1147.9583  0.133588 -458.920806 -458.911936 -458.910992 -458.954989  31.698 -1659.292556 -1668.835713 -1678.318629 -1544.346712
114608  gdb_114609                 OCC1CN2CC12C=O       2.33220    1.313830    0.986430   1.3697   73.21 -0.2472 -0.0367  0.2105  1220.3193  0.146732 -439.038814 -439.030008 -439.029064 -439.072790  32.155 -1721.072699 -1731.544570 -1741.620482 -1599.259397
114609  gdb_114610                 OCC1OC2CC12C=O       3.50894    1.057970    0.932790   0.9719   70.20 -0.2572 -0.0374  0.2198  1251.1960  0.134273 -458.921304 -458.912749 -458.911805 -458.954887  31.375 -1659.605055 -1669.345877 -1678.828793 -1544.282706
114610  gdb_114611                  CCC12CC1CC2CO       2.15467    1.277420    0.941590   1.2138   85.86 -0.2420  0.0778  0.3199  1358.0577  0.205190 -388.262096 -388.252272 -388.251328 -388.296908  36.985 -2145.778948 -2160.056033 -2173.096925 -1991.626970
114611  gdb_114612                  CCC12CC1CC2OC       2.11632    1.409590    1.000720   1.0187   86.56 -0.2402  0.0824  0.3226  1317.6125  0.204707 -388.260411 -388.250595 -388.249651 -388.295234  36.579 -2144.721596 -2159.003700 -2172.044592 -1990.576520
114612  gdb_114613                  CCC12CC1OC2CO       2.40938    1.236480    0.952770   2.7159   78.20 -0.2392  0.0621  0.3013  1313.9548  0.181455 -424.182346 -424.172954 -424.172010 -424.216844  35.186 -1959.401873 -1972.172308 -1984.027208 -1818.167794
114613  gdb_114614                  CCC12CN1CC2CO       2.35561    1.177390    0.980490   2.5882   81.76 -0.2268  0.0723  0.2991  1337.3972  0.193747 -404.300892 -404.291225 -404.290281 -404.335705  36.023 -2021.519616 -2035.006039 -2047.453935 -1873.745639
114614  gdb_114615                  CCC12CN1CC2OC       2.16748    1.395670    0.998830   1.5976   82.75 -0.2291  0.0701  0.2991  1302.0934  0.193105 -404.298468 -404.288756 -404.287812 -404.333397  35.692 -2019.998534 -2033.456720 -2045.904616 -1872.297348
114615  gdb_114616                  CCC12NC1CC2CO       2.22839    1.277860    0.948080   2.5903   82.06 -0.2215  0.0709  0.2923  1331.8399  0.193953 -404.303677 -404.294022 -404.293078 -404.338319  36.218 -2023.267229 -2036.761182 -2049.209078 -1875.385948
114616  gdb_114617                  CCC12NC1CC2OC       2.16425    1.417350    0.999750   2.0641   83.29 -0.2217  0.0736  0.2953  1298.0776  0.193083 -404.297141 -404.287408 -404.286464 -404.332006  35.892 -2019.165830 -2032.610838 -2045.058734 -1871.424483
114617  gdb_114618                  CCC12OC1CC2CO       2.29452    1.292660    0.962290   1.0519   78.61 -0.2452  0.0773  0.3225  1302.6674  0.180966 -424.189574 -424.179937 -424.178993 -424.224315  35.577 -1963.937508 -1976.554204 -1988.409104 -1822.855914
114618  gdb_114619                  CCC12OC1CC2OC       2.20347    1.431050    1.007320   2.5047   79.43 -0.2441  0.0752  0.3193  1274.7844  0.180224 -424.183068 -424.173385 -424.172441 -424.218008  35.241 -1959.854934 -1972.442765 -1984.297665 -1818.898215
114619  gdb_114620                  CCC1CC2CC12CC       2.11615    1.271390    0.934770   0.2994   92.87 -0.2402  0.0807  0.3209  1419.7346  0.228548 -352.341776 -352.331721 -352.330777 -352.376785  38.282 -2332.112098 -2348.021961 -2362.248845 -2164.968801
114620  gdb_114621                  CCC1CC2CC12CO       2.11732    1.304510    0.946920   1.5285   86.15 -0.2482  0.0692  0.3175  1360.3081  0.205148 -388.262180 -388.252342 -388.251398 -388.297042  36.955 -2145.831659 -2160.099959 -2173.140851 -1991.711056
114621  gdb_114622                  CCC1CC2CC12OC       2.30952    1.265850    0.960310   0.9322   85.96 -0.2413  0.0836  0.3249  1355.3467  0.204553 -388.255287 -388.245474 -388.244530 -388.290048  36.759 -2141.506239 -2155.790227 -2168.831119 -1987.322258
114622  gdb_114623                  CCC1CC2NC12CO       2.17813    1.312620    0.957700   1.6222   82.36 -0.2304  0.0636  0.2941  1329.6268  0.193986 -404.304086 -404.294489 -404.293544 -404.338649  36.071 -2023.523880 -2037.054229 -2049.501497 -1875.593026
114623  gdb_114624                  CCC1CC2OC12CC       3.15494    1.028070    0.892520   1.6981   85.72 -0.2426  0.0899  0.3325  1445.9034  0.204324 -388.269894 -388.260025 -388.259081 -388.304774  36.858 -2150.672263 -2164.921110 -2177.962002 -1996.562956
114624  gdb_114625                  CCC1CC2OC12CO       3.25353    1.030980    0.898400   1.9856   78.36 -0.2558  0.0815  0.3373  1382.1809  0.181425 -424.191826 -424.182468 -424.181524 -424.226053  35.114 -1965.350658 -1978.142429 -1989.997329 -1823.946525
114625  gdb_114626                  CCC1CN2CC12CO       3.33632    1.001540    0.895450   2.5909   81.66 -0.2362  0.0720  0.3081  1405.5657  0.194398 -404.304694 -404.295356 -404.294412 -404.338884  35.413 -2023.905405 -2037.598279 -2050.046175 -1875.740490
114626  gdb_114627                  CCC1OC2CC12CC       2.31801    1.241980    0.945720   1.7197   85.73 -0.2275  0.0752  0.3028  1376.2957  0.204378 -388.260988 -388.251160 -388.250216 -388.295876  36.848 -2145.083668 -2159.358243 -2172.399135 -1990.979380
114627  gdb_114628                  CCC1OC2CC12CO       2.30255    1.265740    0.952730   1.4070   78.60 -0.2353  0.0663  0.3015  1319.7197  0.181190 -424.182501 -424.172972 -424.172028 -424.217183  35.407 -1959.499136 -1972.183603 -1984.038503 -1818.380520
114628  gdb_114629                  CCC1OC2CC12OC       2.54238    1.235410    0.971040   2.0217   78.95 -0.2299  0.0774  0.3073  1313.7792  0.180272 -424.172418 -424.162796 -424.161852 -424.207133  35.374 -1953.171963 -1965.798072 -1977.652972 -1812.074055
114629  gdb_114630                  COC12CC1CC2CO       1.87550    1.729690    1.073090   2.1950   79.11 -0.2379  0.0685  0.3063  1198.9459  0.181343 -424.177714 -424.168226 -424.167282 -424.211943  35.404 -1956.495251 -1969.205446 -1981.060346 -1815.092373
114630  gdb_114631                  COC12CC1OC2CO       2.64047    1.231500    0.978320   2.5568   71.48 -0.2415  0.0584  0.2999  1250.9150  0.157332 -460.093380 -460.084192 -460.083247 -460.127687  33.724 -1767.241674 -1778.362389 -1789.030669 -1639.002680
114631  gdb_114632                  COC1CC2CC12CO       2.13979    1.415750    1.008430   1.8840   79.32 -0.2415  0.0780  0.3195  1265.7477  0.181350 -424.181326 -424.171695 -424.170751 -424.216320  35.266 -1958.761813 -1971.382274 -1983.237174 -1817.838980
114632  gdb_114633                  COC1CC2CC12OC       2.28890    1.405270    1.027130   0.9204   79.65 -0.2392  0.0857  0.3249  1256.2369  0.180766 -424.173473 -424.163907 -424.162963 -424.208056  35.039 -1953.833985 -1966.495234 -1978.350134 -1812.653245
114633  gdb_114634                  COC1CC2NC12CO       1.85694    1.775150    1.069910   2.1496   76.03 -0.2320  0.0564  0.2884  1181.2945  0.170300 -440.218859 -440.209649 -440.208705 -440.252828  34.274 -1833.709937 -1845.705399 -1856.967303 -1698.521281
114634  gdb_114635                  COC1CC2OC12CO       2.26674    1.407710    1.006200   2.6873   72.18 -0.2487  0.0640  0.3127  1232.4947  0.156977 -460.102376 -460.092976 -460.092031 -460.137327  33.774 -1772.886745 -1783.874428 -1794.542708 -1645.051867
114635  gdb_114636                  COC1CN2CC12CO       2.19284    1.397700    1.004720   1.7876   75.62 -0.2362  0.0587  0.2949  1251.9782  0.169756 -440.217765 -440.208276 -440.207332 -440.252753  34.352 -1833.023442 -1844.843830 -1856.105734 -1698.474218
114636  gdb_114637                  OCC1CC2CC12CO       1.97738    1.675170    1.080910   3.0452   78.94 -0.2378  0.0548  0.2927  1180.9049  0.183012 -424.190010 -424.181037 -424.180092 -424.223453  34.702 -1964.211102 -1977.244463 -1989.098736 -1822.315001
114637  gdb_114638                  OCC1CC2NC12CO       2.02256    1.712960    1.103640   2.0186   75.38 -0.2283  0.0593  0.2876  1146.5063  0.171555 -440.231694 -440.222842 -440.221898 -440.265060  33.960 -1841.764015 -1853.984126 -1865.246030 -1706.196971
114638  gdb_114639                  OCC1CC2OC12CO       2.30162    1.317450    0.972250   0.6180   71.28 -0.2558  0.0656  0.3213  1245.2095  0.157818 -460.110979 -460.101673 -460.100729 -460.145547  34.051 -1778.285205 -1789.331873 -1800.000781 -1650.209991
114639  gdb_114640                  OCC1CN2CC12CO       3.40727    1.004570    0.899400   2.9403   74.66 -0.2377  0.0660  0.3037  1341.0678  0.170951 -440.224643 -440.215519 -440.214574 -440.258715  34.132 -1837.339449 -1849.388877 -1860.650154 -1702.215426
114640  gdb_114641                  OCC1OC2CC12CO       1.97814    1.717500    1.088650   1.7297   71.19 -0.2410  0.0399  0.2810  1138.1899  0.158708 -460.104724 -460.095944 -460.095000 -460.138133  33.315 -1774.360136 -1785.736874 -1796.405782 -1645.557639
114641  gdb_114642                 CCC1CC2CC1C2=O       2.83479    1.251690    1.104820   2.8829   82.01 -0.2311 -0.0013  0.2298  1217.0334  0.183893 -387.103760 -387.095440 -387.094495 -387.136718  32.504 -2046.764303 -2060.208056 -2072.062328 -1904.819885
114642  gdb_114643                 CCC1CC2NC1C2=O       2.81947    1.275480    1.115260   3.4545   78.21 -0.2407 -0.0101  0.2305  1189.8751  0.172327 -403.138835 -403.130604 -403.129660 -403.171770  31.837 -1920.170010 -1932.780431 -1944.042335 -1784.588533
114643  gdb_114644                 CCC1CC2OC1C2=O       2.89592    1.253350    1.099500   2.6977   74.63 -0.2480 -0.0141  0.2339  1185.4773  0.159480 -423.019306 -423.011106 -423.010162 -423.052320  31.262 -1857.435425 -1869.176746 -1879.845654 -1728.641085
114644  gdb_114645                 CCC1OC2CC1C2=O       2.90430    1.322270    1.157690   2.4855   75.47 -0.2258 -0.0185  0.2074  1148.7714  0.159265 -423.018905 -423.010746 -423.009802 -423.051788  31.328 -1857.183794 -1868.950843 -1879.619751 -1728.307251
114645  gdb_114646                 CCN1CC2CC1C2=O       3.55915    1.117360    1.087260   3.2847   79.72 -0.2105 -0.0072  0.2033  1221.7901  0.171592 -403.130826 -403.122590 -403.121646 -403.163712  31.908 -1915.144290 -1927.751574 -1939.013478 -1779.532065
114646  gdb_114647                 COC1CC2CC1C2=O       2.88316    1.349100    1.171870   3.8062   75.84 -0.2329 -0.0010  0.2319  1132.4595  0.159925 -423.019012 -423.010953 -423.010008 -423.051800  30.837 -1857.250937 -1869.080737 -1879.749018 -1728.314781
114647  gdb_114648                 COC1CC2NC1C2=O       2.86401    1.377820    1.184530   4.3816   72.09 -0.2419 -0.0111  0.2308  1105.4842  0.148265 -439.053086 -439.045096 -439.044152 -439.085882  30.210 -1730.028508 -1741.012425 -1751.088337 -1607.474745
114648  gdb_114649                 COC1CC2OC1C2=O       2.91992    1.365060    1.172860   3.5147   68.47 -0.2499 -0.0156  0.2343  1096.8419  0.135470 -458.933193 -458.925255 -458.924311 -458.966028  29.616 -1667.065510 -1677.193505 -1686.676421 -1551.273784
114649  gdb_114650                 COC1OC2CC1C2=O       2.93340    1.443960    1.233490   2.9771   69.10 -0.2326 -0.0173  0.2152  1062.0831  0.135570 -458.940996 -458.933121 -458.932177 -458.973671  29.542 -1671.961962 -1682.129491 -1691.612407 -1556.069835
114650  gdb_114651                 OCC1CC2CC1C2=O       2.86351    1.277060    1.124150   1.9327   74.92 -0.2329 -0.0027  0.2302  1148.7504  0.160435 -423.024730 -423.016618 -423.015673 -423.057568  31.230 -1860.839034 -1872.635576 -1883.303856 -1731.934253
114651  gdb_114652                 OCC1CC2NC1C2=O       2.85043    1.300180    1.133890   2.6622   71.22 -0.2427 -0.0117  0.2310  1122.6214  0.148879 -439.059476 -439.051461 -439.050517 -439.092278  30.552 -1734.038290 -1745.006520 -1755.082432 -1611.488293
114652  gdb_114653                 OCC1CC2OC1C2=O       2.92754    1.277640    1.118600   2.2805   67.68 -0.2500 -0.0157  0.2343  1117.3187  0.135994 -458.939509 -458.931532 -458.930588 -458.972383  29.976 -1671.028857 -1681.132379 -1690.615295 -1555.261604
114653  gdb_114654                 OCC1OC2CC1C2=O       2.93457    1.346820    1.180530   2.7218   68.18 -0.2347 -0.0264  0.2083  1081.1665  0.136287 -458.940410 -458.932697 -458.931753 -458.972843  29.668 -1671.594242 -1681.863427 -1691.346343 -1555.550258
114654  gdb_114655                CC1C2CC(CO)C1O2       2.44847    1.365830    1.180720   2.9743   77.49 -0.2392  0.0709  0.3101  1163.1067  0.183520 -424.196932 -424.188299 -424.187355 -424.230232  33.404 -1968.554719 -1981.801434 -1993.656334 -1826.568885
114655  gdb_114656                CC1C2CC1C(CO)C2       3.19737    1.090460    0.999280   1.3571   85.40 -0.2604  0.0795  0.3400  1317.3559  0.207498 -388.277391 -388.268587 -388.267643 -388.310609  34.768 -2155.376698 -2170.293842 -2183.334734 -2000.224471
114656  gdb_114657                CC1C2CC1C(CO)O2       3.31070    1.144880    1.059380   2.8932   78.10 -0.2407  0.0819  0.3226  1238.9325  0.183880 -424.199702 -424.191350 -424.190406 -424.232519  32.999 -1970.292919 -1983.715964 -1995.570864 -1828.003998
114657  gdb_114658                  CCC1CC2CC1C2C       3.14591    1.080090    0.989440   0.0980   92.53 -0.2783  0.0932  0.3715  1384.4082  0.230888 -352.356782 -352.347758 -352.346814 -352.390133  36.061 -2341.528498 -2358.085323 -2372.312207 -2173.344791
114658  gdb_114659                  CCC1CC2CC1C2O       3.22492    1.082660    0.994760   1.4982   84.83 -0.2427  0.0741  0.3168  1329.0351  0.207120 -388.280441 -388.271595 -388.270651 -388.313683  35.063 -2157.290601 -2172.181389 -2185.222281 -2002.153433
114659  gdb_114660                  CCC1CC2OC1C2C       3.33264    1.079330    0.989330   1.6756   85.03 -0.2407  0.0901  0.3309  1348.3358  0.206659 -388.280163 -388.271317 -388.270373 -388.313450  34.728 -2157.116153 -2172.006942 -2185.047834 -2002.007224
114660  gdb_114661                  CCC1CC2OC1C2O       3.44669    1.080420    0.994760   1.6370   77.40 -0.2516  0.0828  0.3344  1292.6237  0.183539 -424.204999 -424.196614 -424.195670 -424.237890  33.125 -1973.616834 -1987.019171 -1998.874071 -1831.374349
114661  gdb_114662                  CCC1OC2CC1C2C       3.28250    1.125230    1.038040   1.5604   85.70 -0.2316  0.0974  0.3290  1312.3155  0.206729 -388.277655 -388.268840 -388.267896 -388.310927  34.719 -2155.542361 -2170.452602 -2183.493494 -2000.424018
114662  gdb_114663                  CCC1OC2CC1C2O       3.44093    1.124360    1.044410   0.7913   78.29 -0.2293  0.0692  0.2985  1256.0479  0.183144 -424.202064 -424.193553 -424.192609 -424.235018  33.504 -1971.775095 -1985.098366 -1996.953266 -1829.572143
114663  gdb_114664                  COC1CC2CC1C2C       3.13325    1.174000    1.056100   0.8829   86.10 -0.2434  0.0954  0.3388  1284.9772  0.207052 -388.274493 -388.265746 -388.264802 -388.307608  34.369 -2153.558177 -2168.511089 -2181.551981 -1998.341316
114664  gdb_114665                  COC1CC2CC1C2O       3.28082    1.172920    1.062880   1.9204   78.65 -0.2443  0.0771  0.3215  1229.5781  0.183431 -424.199281 -424.190795 -424.189851 -424.232166  33.200 -1970.028737 -1983.367696 -1995.222596 -1827.782487
114665  gdb_114666                  COC1CC2OC1C2C       3.29717    1.176540    1.058150   1.6185   78.58 -0.2424  0.0895  0.3319  1247.7779  0.182696 -424.196616 -424.187988 -424.187044 -424.229784  33.110 -1968.356426 -1981.606279 -1993.461179 -1826.287761
114666  gdb_114667                  COC1CC2OC1C2O       3.40726    1.179050    1.065100   2.2457   71.02 -0.2520  0.0751  0.3271  1192.9986  0.159493 -460.120765 -460.112579 -460.111635 -460.153577  31.546 -1784.426008 -1796.175487 -1806.844395 -1655.248888
114667  gdb_114668                  COC1OC2CC1C2C       3.26281    1.226880    1.104870   0.8254   78.98 -0.2427  0.0985  0.3412  1216.0500  0.183071 -424.201878 -424.193346 -424.192402 -424.234880  32.946 -1971.658378 -1984.968472 -1996.823372 -1829.485547
114668  gdb_114669                  COC1OC2CC1C2O       3.42100    1.226130    1.113730   0.7151   71.56 -0.2360  0.0692  0.3052  1160.4316  0.159493 -460.125897 -460.117665 -460.116721 -460.158594  31.734 -1787.646384 -1799.366997 -1810.035905 -1658.397100
114669  gdb_114670                  OCC1CC2CC1C2O       3.27781    1.094020    1.005420   0.8313   77.74 -0.2441  0.0718  0.3159  1261.4766  0.183738 -424.201108 -424.192488 -424.191544 -424.234199  33.765 -1971.175196 -1984.430069 -1996.284969 -1829.058213
114670  gdb_114671                  OCC1CC2OC1C2O       3.50986    1.090710    1.005020   1.8784   70.42 -0.2533  0.0693  0.3227  1225.2073  0.160060 -460.125077 -460.116894 -460.115950 -460.157879  31.853 -1787.131827 -1798.883188 -1809.552096 -1657.948431
114671  gdb_114672                  OCC1OC2CC1C2O       3.47368    1.143740    1.065940   2.3852   70.79 -0.2397  0.0611  0.3008  1182.8775  0.160279 -460.123917 -460.115872 -460.114928 -460.156422  31.782 -1786.403916 -1798.241874 -1808.910782 -1657.034151
114672  gdb_114673                 CCC1CC2CC1C=C2       3.14288    1.254360    1.191260   0.1611   88.85 -0.2312  0.0233  0.2545  1197.7217  0.209013 -351.172658 -351.164686 -351.163742 -351.204891  32.828 -2226.331651 -2241.771510 -2254.812402 -2070.817351
114673  gdb_114674                 CCC1CC2OC1C=C2       3.26282    1.266730    1.199470   1.6277   81.06 -0.2430  0.0121  0.2551  1155.9751  0.184799 -387.093684 -387.085877 -387.084933 -387.125901  31.491 -2040.441522 -2054.207187 -2066.062087 -1898.032120
114674  gdb_114675                 CCC1OC2CC1C=C2       3.22251    1.330820    1.271190   1.3915   82.00 -0.2341  0.0091  0.2432  1122.7592  0.184634 -387.095264 -387.087491 -387.086547 -387.127392  31.533 -2041.432987 -2055.219987 -2067.074887 -1898.967736
114675  gdb_114676                 CCC1OC2OC1C=C2       3.35841    1.342130    1.278670   1.7469   74.12 -0.2428 -0.0015  0.2413  1082.4135  0.160464 -423.019189 -423.011605 -423.010661 -423.051292  30.120 -1857.362007 -1869.489873 -1880.158781 -1727.996006
114676  gdb_114677                 COC1CC2CC1C=C2       3.21632    1.348120    1.277590   1.0953   82.36 -0.2274  0.0250  0.2524  1109.9373  0.184943 -387.088655 -387.080881 -387.079936 -387.120820  31.236 -2037.285780 -2051.072152 -2062.926425 -1894.843747
114677  gdb_114678                 COC1CC2OC1C=C2       3.33149    1.367160    1.288870   1.7378   74.63 -0.2384  0.0134  0.2518  1067.4717  0.160744 -423.009102 -423.001499 -423.000555 -423.041245  29.886 -1851.032323 -1863.148267 -1873.817175 -1721.691423
114678  gdb_114679                 COC1OC2CC1C=C2       3.28793    1.439790    1.369810   0.7931   75.21 -0.2407  0.0103  0.2510  1034.9972  0.160985 -423.017417 -423.009921 -423.008977 -423.049355  29.723 -1856.250061 -1868.433148 -1879.102056 -1726.780521
114679  gdb_114680                 OCC1CC2CC1C=C2       3.18087    1.275260    1.209750   1.1677   81.81 -0.2322  0.0215  0.2537  1132.4887  0.185514 -387.093713 -387.085926 -387.084982 -387.125873  31.590 -2040.459720 -2054.237935 -2066.092835 -1898.014550
114680  gdb_114681                 OCC1CC2OC1C=C2       3.30561    1.286410    1.216760   2.5107   74.14 -0.2437  0.0099  0.2536  1091.5718  0.161284 -423.014091 -423.006477 -423.005533 -423.046236  30.242 -1854.162966 -1866.272007 -1876.940915 -1724.823321
114681  gdb_114682                 OCC1OC2CC1C=C2       3.24373    1.360690    1.301210   2.6912   74.50 -0.2368  0.0006  0.2374  1054.3072  0.161800 -423.017606 -423.010287 -423.009342 -423.049308  29.823 -1856.368660 -1868.662816 -1879.331097 -1726.751028
114682  gdb_114683                 OCC1OC2OC1C=C2       3.38990    1.366100    1.302810   2.1037   66.75 -0.2484 -0.0101  0.2383  1016.9347  0.137523 -458.940485 -458.933330 -458.932386 -458.972168  28.483 -1671.641305 -1682.260640 -1691.743556 -1555.126689
114683  gdb_114684                CC12CC(CO)CC1N2       3.62099    1.035010    0.960120   1.8067   81.73 -0.2322  0.0721  0.3043  1328.0622  0.195015 -404.338618 -404.329423 -404.328479 -404.372315  35.338 -2045.193021 -2058.975628 -2071.423524 -1896.718744
114684  gdb_114685                CC12CC(CO)CC1O2       3.61006    1.077820    1.011610   1.0205   77.92 -0.2489  0.0821  0.3310  1274.1192  0.182420 -424.227858 -424.218815 -424.217871 -424.261309  34.623 -1987.961062 -2000.950498 -2012.805399 -1846.069982
114685  gdb_114686                CC12CC1CC(CO)C2       3.53720    1.024200    0.954170   1.1588   85.27 -0.2514  0.0791  0.3305  1355.3923  0.206460 -388.292592 -388.283277 -388.282333 -388.326346  36.146 -2164.915463 -2179.511949 -2192.552842 -2010.099580
114686  gdb_114687                CC12CC1CC(CO)O2       2.85651    1.243540    1.059280   2.6442   78.13 -0.2342  0.0789  0.3131  1230.0328  0.182567 -424.220091 -424.211206 -424.210261 -424.253664  34.372 -1983.087200 -1996.175782 -2008.030055 -1841.272676
114687  gdb_114688                CC12CC1OC(CO)C2       3.76908    1.070490    0.982600   2.7468   78.09 -0.2346  0.0833  0.3179  1287.8661  0.182612 -424.216576 -424.207651 -424.206707 -424.250338  34.320 -1980.881506 -1993.944988 -2005.799888 -1839.185581
114688  gdb_114689                CC12CC1OC(CO)O2       3.29241    1.267170    1.174090   2.3348   71.28 -0.2415  0.0901  0.3316  1136.2734  0.158210 -460.142556 -460.133923 -460.132979 -460.175975  32.828 -1798.100057 -1809.569039 -1820.237947 -1669.303834
114689  gdb_114690                CC12CN1CC(CO)C2       3.66483    1.042500    0.964960   2.5242   81.69 -0.2205  0.0742  0.2946  1322.5024  0.194712 -404.331109 -404.321914 -404.320970 -404.364845  35.291 -2040.481055 -2054.263663 -2066.711559 -1892.031251
114690  gdb_114691                CCC1CC2(C)CC2O1       3.77964    1.013510    0.916230   1.4176   86.02 -0.2311  0.0899  0.3210  1408.9899  0.205375 -388.293985 -388.284593 -388.283649 -388.328139  36.076 -2165.789583 -2180.337751 -2193.378643 -2011.224703
114691  gdb_114692                CCC1CC2(O)CC2O1       3.88566    1.015410    0.918930   1.9666   78.80 -0.2342  0.0761  0.3102  1355.1477  0.181691 -424.216054 -424.206969 -424.206025 -424.249899  34.960 -1980.553946 -1993.517027 -2005.371927 -1838.910104
114692  gdb_114693                CCC1CC2CC2(C)C1       3.53472    0.964300    0.869390   0.2354   92.58 -0.2493  0.0817  0.3310  1494.2793  0.229754 -352.370274 -352.360730 -352.359786 -352.404420  37.408 -2349.994850 -2366.225370 -2380.452254 -2182.310012
114693  gdb_114694                CCC1CC2CC2(C)O1       2.86746    1.200770    1.026920   1.2097   85.62 -0.2231  0.0845  0.3076  1310.7616  0.205326 -388.296704 -388.287258 -388.286314 -388.331314  36.159 -2167.495780 -2182.010063 -2195.050955 -2013.217044
114694  gdb_114695                CCC1CC2CC2(O)C1       3.65635    0.963090    0.867850   1.5444   85.04 -0.2366  0.0766  0.3132  1441.9293  0.206083 -388.293051 -388.283816 -388.282872 -388.326914  36.260 -2165.203489 -2179.850177 -2192.891069 -2010.456005
114695  gdb_114696                CCC1CC2OC2(C)C1       3.54755    1.058260    0.993760   1.7708   85.14 -0.2503  0.0885  0.3388  1348.6332  0.205678 -388.305078 -388.295782 -388.294837 -388.338803  35.943 -2172.750540 -2187.358950 -2200.399214 -2017.916459
114696  gdb_114697                CCC1OC2CC2(C)O1       3.79894    1.084130    0.970080   1.0283   78.96 -0.2386  0.0946  0.3332  1322.9244  0.181036 -424.221393 -424.212237 -424.211293 -424.255273  34.711 -1983.904216 -1996.822744 -2008.677644 -1842.282338
114697  gdb_114698                COC1CC2(C)CC2O1       3.70454    1.148940    1.080130   0.6289   78.72 -0.2360  0.0915  0.3275  1235.6737  0.182202 -424.219952 -424.211029 -424.210085 -424.253293  34.096 -1982.999976 -1996.064713 -2007.919613 -1841.039870
114698  gdb_114699                COC1CC2(O)CC2O1       3.76640    1.155310    1.087040   1.2713   71.29 -0.2382  0.0766  0.3148  1179.9424  0.158504 -460.141746 -460.133141 -460.132197 -460.174770  32.977 -1797.591774 -1809.078327 -1819.747235 -1668.547686
114699  gdb_114700                COC1CC2CC2(C)C1       3.46233    1.104050    1.044500   1.1151   86.09 -0.2442  0.0826  0.3268  1302.5977  0.206099 -388.290918 -388.281763 -388.280819 -388.324368  35.639 -2163.865013 -2178.561901 -2191.602793 -2008.858367
114700  gdb_114701                COC1CC2CC2(C)O1       2.93582    1.305050    1.148370   0.5702   78.74 -0.2356  0.0884  0.3240  1189.1196  0.182141 -424.223563 -424.214675 -424.213731 -424.256845  34.142 -1985.265911 -1998.352611 -2010.207511 -1843.268782
114701  gdb_114702                COC1CC2CC2(O)C1       3.50047    1.111340    1.051750   2.4971   78.52 -0.2352  0.0757  0.3109  1245.9229  0.182409 -424.213439 -424.204580 -424.203636 -424.246628  34.501 -1978.913010 -1992.017908 -2003.872808 -1836.857522
114702  gdb_114703                COC1CC2NC2(C)C1       3.77498    1.015120    0.908400   2.3433   82.85 -0.2326  0.0722  0.3048  1384.0174  0.194459 -404.329895 -404.320704 -404.319760 -404.364031  34.992 -2039.719260 -2053.504377 -2065.952273 -1891.520459
114703  gdb_114704                COC1CC2OC2(C)C1       3.64190    1.113150    1.037170   2.5180   78.94 -0.2406  0.0845  0.3251  1271.3173  0.181555 -424.219037 -424.209979 -424.209035 -424.252661  34.306 -1982.425805 -1995.405829 -2007.260729 -1840.643284
114704  gdb_114705                COC1CN2CC2(C)C1       3.60929    1.119340    1.053310   1.5478   82.55 -0.2174  0.0819  0.2993  1272.3081  0.194315 -404.329434 -404.320390 -404.319446 -404.362832  34.821 -2039.429978 -2053.307339 -2065.755235 -1890.768076
114705  gdb_114706                OCC1CC2(O)CC2O1       3.83193    1.077270    0.989790   2.8322   70.79 -0.2367  0.0692  0.3059  1230.2288  0.158853 -460.138456 -460.129836 -460.128892 -460.171897  33.222 -1795.527270 -1807.004409 -1817.673317 -1666.744853
114706  gdb_114707                OCC1CC2CC2(O)C1       3.57825    1.031730    0.961130   1.0066   77.73 -0.2367  0.0746  0.3113  1296.2153  0.182758 -424.215694 -424.206691 -424.205747 -424.249155  35.005 -1980.328043 -1993.342579 -2005.197479 -1838.443238
114707  gdb_114708                 CCC1CC2CC2C1=O       2.62936    1.371190    1.108430   2.9864   82.07 -0.2312 -0.0110  0.2202  1197.5623  0.183417 -387.118470 -387.109773 -387.108829 -387.152052  33.330 -2055.994960 -2069.202142 -2081.057042 -1914.442108
114708  gdb_114709                 CCC1CC2CN2C1=O       3.20766    1.287940    1.015430   3.6169   78.61 -0.2437 -0.0065  0.2372  1219.7825  0.171816 -403.164305 -403.155805 -403.154861 -403.197703  32.261 -1936.152664 -1948.594285 -1959.856189 -1800.861724
114709  gdb_114710                 CCC1CC2NC2C1=O       2.55114    1.429640    1.160630   3.2993   78.62 -0.2286 -0.0187  0.2098  1153.2080  0.171994 -403.157775 -403.149221 -403.148277 -403.191211  32.537 -1932.055030 -1944.462766 -1955.724670 -1796.787935
114710  gdb_114711                 CCC1CC2OC2C1=O       2.55444    1.455600    1.176570   2.8409   74.76 -0.2389 -0.0317  0.2071  1126.3869  0.159221 -423.040394 -423.031946 -423.031002 -423.073764  31.737 -1870.668335 -1882.254034 -1892.922942 -1742.097388
114711  gdb_114712                 CCC1CN2CC2C1=O       2.74508    1.369550    1.097250   2.1939   78.71 -0.2373 -0.0241  0.2132  1178.4563  0.171566 -403.151697 -403.143126 -403.142182 -403.185244  32.435 -1928.241031 -1940.638098 -1951.900002 -1793.043589
114712  gdb_114713                 CCC1OC2CC2C1=O       2.51919    1.446740    1.071540   2.0665   75.71 -0.2411 -0.0226  0.2185  1177.8092  0.158809 -423.037042 -423.028554 -423.027610 -423.070553  31.998 -1868.564925 -1880.125523 -1890.794431 -1740.082457
114713  gdb_114714                 CCN1CC2CC2C1=O       2.65966    1.404180    1.092960   3.6635   79.80 -0.2328  0.0314  0.2642  1184.6654  0.172574 -403.188510 -403.179984 -403.179040 -403.222150  32.097 -1951.341519 -1963.766825 -1975.028729 -1816.202436
114714  gdb_114715                 CCN1CC2CN2C1=O       2.78159    1.423540    1.118080   4.6656   76.05 -0.2422  0.0347  0.2769  1147.6569  0.160806 -419.228944 -419.220536 -419.219592 -419.262606  31.138 -1828.110047 -1839.720219 -1850.389127 -1699.362143
114715  gdb_114716                 CCN1CC2NC2C1=O       2.66950    1.427020    1.109410   3.9781   76.38 -0.2311  0.0225  0.2536  1155.9715  0.161120 -419.224902 -419.216509 -419.215565 -419.258483  31.329 -1825.573656 -1837.193240 -1847.862148 -1696.774923
114716  gdb_114717                 CCN1CC2OC2C1=O       2.68093    1.439320    1.116870   3.9058   72.39 -0.2412  0.0078  0.2491  1133.3240  0.148279 -439.106083 -439.097776 -439.096831 -439.139648  30.600 -1763.284602 -1774.069599 -1784.144884 -1641.213394
114717  gdb_114718                 COC1CC2CC2C1=O       2.49260    1.543000    1.242550   2.1244   75.82 -0.2252 -0.0203  0.2049  1089.5042  0.159656 -423.033377 -423.024976 -423.024032 -423.066509  31.661 -1866.265104 -1877.880296 -1888.549204 -1737.544811
114718  gdb_114719                 COC1CC2CN2C1=O       2.66178    1.555120    1.245350   3.1134   72.11 -0.2341 -0.0191  0.2149  1061.0340  0.147933 -439.076168 -439.067939 -439.066994 -439.109197  30.690 -1744.512671 -1755.346613 -1765.421898 -1622.105117
114719  gdb_114720                 COC1CC2NC2C1=O       2.60332    1.516050    1.202130   2.7485   72.51 -0.2220 -0.0297  0.1923  1087.8234  0.147782 -439.067060 -439.058673 -439.057729 -439.100462  31.030 -1738.797319 -1749.532115 -1759.608027 -1616.623826
114720  gdb_114721                 COC1CC2OC2C1=O       2.60822    1.545720    1.218900   2.5438   68.73 -0.2306 -0.0420  0.1886  1061.3175  0.135050 -458.949625 -458.941340 -458.940395 -458.983000  30.209 -1677.376738 -1687.286987 -1696.769276 -1561.923867
114721  gdb_114722                 COC1CN2CC2C1=O       2.58710    1.547710    1.233310   1.4483   72.60 -0.2329 -0.0342  0.1987  1068.5704  0.147791 -439.066090 -439.057834 -439.056889 -439.099090  30.786 -1738.188635 -1749.005635 -1759.080919 -1615.762884
114722  gdb_114723                 COC1OC2CC2C1=O       2.43670    1.632350    1.208760   2.7146   68.87 -0.2425 -0.0290  0.2135  1064.1701  0.135327 -458.955218 -458.947085 -458.946141 -458.988207  30.181 -1680.886395 -1690.892026 -1700.374942 -1565.191306
114723  gdb_114724                 OCC1CC2CC2C1=O       2.85067    1.377510    1.099710   4.1287   74.85 -0.2473 -0.0260  0.2213  1138.4798  0.160620 -423.044234 -423.036137 -423.035193 -423.077240  31.307 -1873.077969 -1884.883924 -1895.552832 -1744.278610
114724  gdb_114725                 OCC1CC2CN2C1=O       3.20618    1.351910    1.056850   4.3293   71.26 -0.2565 -0.0214  0.2351  1132.5064  0.149137 -439.090093 -439.082199 -439.081254 -439.122934  30.180 -1753.250733 -1764.294892 -1774.370176 -1630.725209
114725  gdb_114726                 OCC1CC2NC2C1=O       2.79104    1.422560    1.139360   4.7557   71.30 -0.2417 -0.0323  0.2094  1100.5987  0.149074 -439.082320 -439.074286 -439.073342 -439.115217  30.731 -1748.373106 -1759.329413 -1769.405325 -1625.882722
114726  gdb_114727                 OCC1CC2OC2C1=O       2.80437    1.443140    1.150470   3.9246   67.64 -0.2518 -0.0449  0.2068  1076.0337  0.136308 -458.964226 -458.956287 -458.955343 -458.997093  29.933 -1686.538997 -1696.666364 -1706.149280 -1570.767351
114727  gdb_114728                 OCC1CN2CC2C1=O       2.93984    1.383030    1.102680   2.5714   71.53 -0.2502 -0.0379  0.2123  1113.7246  0.148715 -439.076693 -439.068715 -439.067771 -439.109582  30.461 -1744.842113 -1755.833560 -1765.909472 -1622.346708
114728  gdb_114729                 OCC1NC2CC2C1=O       2.41798    1.497910    1.106600   3.8448   71.62 -0.2262 -0.0227  0.2035  1118.5548  0.149042 -439.079275 -439.071205 -439.070261 -439.112206  31.001 -1746.462341 -1757.396058 -1767.471970 -1623.993292
114729  gdb_114730                 OCC1OC2CC2C1=O       2.50689    1.490930    1.092870   3.3831   68.31 -0.2473 -0.0311  0.2162  1109.0446  0.135754 -458.958170 -458.950093 -458.949149 -458.991272  30.393 -1682.738802 -1692.779574 -1702.262490 -1567.114621
114730  gdb_114731                CC1C(CO)CC2CN12       2.34957    1.417940    1.089760   1.3668   80.69 -0.2250  0.0678  0.2928  1203.3038  0.195458 -404.325194 -404.316263 -404.315319 -404.358502  34.792 -2036.769340 -2050.717610 -2063.165506 -1888.050962
114731  gdb_114732                  CC1C2CC2CC1CO       2.23575    1.428640    1.077470   1.1298   84.37 -0.2581  0.0793  0.3374  1233.7029  0.207301 -388.285752 -388.276697 -388.275753 -388.319146  35.610 -2160.623301 -2175.382940 -2188.423832 -2005.581515
114732  gdb_114733                  CC1C2CC2OC1CO       2.30399    1.517950    1.124080   2.7449   76.96 -0.2361  0.0757  0.3118  1163.2896  0.183307 -424.209544 -424.200876 -424.199931 -424.242733  33.876 -1976.468862 -1989.693615 -2001.547887 -1834.413375
114733  gdb_114734                  CC1C2CN2CC1CO       2.27367    1.451120    1.084310   2.6142   80.75 -0.2217  0.0737  0.2954  1205.9466  0.195597 -404.322129 -404.313187 -404.312243 -404.355514  34.691 -2034.846025 -2048.787392 -2061.235288 -1886.175965
114734  gdb_114735                  CC1C2OC2CC1CO       2.24898    1.514160    1.131440   0.9657   77.19 -0.2497  0.0818  0.3315  1164.0499  0.183140 -424.217436 -424.208633 -424.207689 -424.250628  34.003 -1981.421163 -1994.561202 -2006.416102 -1839.367558
114735  gdb_114736                  CCC1CC2CC2C1C       2.70615    1.213270    0.960780   0.2623   91.42 -0.2569  0.0763  0.3332  1363.2501  0.230457 -352.362123 -352.352771 -352.351827 -352.396030  36.940 -2344.880024 -2361.231026 -2375.457910 -2177.045212
114736  gdb_114737                  CCC1CC2CC2C1O       2.87167    1.222850    0.985520   1.4314   84.63 -0.2538  0.0680  0.3218  1304.4219  0.206913 -388.290812 -388.281727 -388.280783 -388.324534  35.604 -2163.798497 -2178.539311 -2191.580203 -2008.962533
114737  gdb_114738                  CCC1CC2NC2C1O       2.89698    1.243560    1.000380   2.8301   80.98 -0.2415  0.0643  0.3058  1271.4377  0.196031 -404.337754 -404.329016 -404.328071 -404.371302  34.245 -2044.650853 -2058.720232 -2071.167501 -1896.083077
114738  gdb_114739                  CCC1CC2OC2C1C       2.70460    1.259380    0.985080   1.8073   84.36 -0.2530  0.0780  0.3310  1302.3556  0.206383 -388.291110 -388.281966 -388.281022 -388.325062  35.318 -2163.985494 -2178.689285 -2191.730177 -2009.293858
114739  gdb_114740                  CCC1CC2OC2C1O       2.87277    1.263390    1.007920   2.3161   77.10 -0.2512  0.0704  0.3216  1246.6482  0.183252 -424.220229 -424.211543 -424.210598 -424.253793  33.587 -1983.173796 -1996.387253 -2008.241526 -1841.353624
114740  gdb_114741                  CCC1CN2CC2C1O       2.90896    1.243540    1.002580   2.2475   81.20 -0.2243  0.0624  0.2867  1270.8886  0.195194 -404.326804 -404.317839 -404.316895 -404.360495  34.664 -2037.779629 -2051.706564 -2064.154460 -1889.301587
114741  gdb_114742                  CCC1OC2CC2C1C       2.29528    1.472680    1.101220   1.4047   84.48 -0.2248  0.0811  0.3058  1231.9931  0.206144 -388.286013 -388.276855 -388.275910 -388.319740  35.642 -2160.787081 -2175.482087 -2188.522351 -2005.954255
114742  gdb_114743                  CCC1OC2CC2C1O       2.82645    1.329340    1.047460   1.7172   78.21 -0.2341  0.0660  0.3000  1222.0617  0.182500 -424.213332 -424.204475 -424.203531 -424.246822  34.216 -1978.845866 -1991.952019 -2003.806919 -1836.979259
114743  gdb_114744                  COC1CC2CC2C1C       2.22361    1.561530    1.179830   1.1537   85.23 -0.2463  0.0775  0.3238  1187.1374  0.206483 -388.286592 -388.277494 -388.276550 -388.320064  35.293 -2161.150409 -2175.883065 -2188.923957 -2006.157568
114744  gdb_114745                  COC1CC2CC2C1O       2.54619    1.497120    1.205560   1.1691   77.68 -0.2406  0.0725  0.3132  1127.7407  0.183522 -424.212878 -424.204172 -424.203227 -424.246032  33.805 -1978.560977 -1991.761884 -2003.616157 -1836.483527
114745  gdb_114746                  COC1CC2CN2C1C       2.33594    1.558630    1.193810   2.2506   81.75 -0.2234  0.0773  0.3006  1156.6729  0.194856 -404.325165 -404.316248 -404.315304 -404.358421  34.379 -2036.751142 -2050.708197 -2063.156093 -1888.000133
114746  gdb_114747                  COC1CC2NC2C1O       2.38383    1.566760    1.193360   2.5813   74.60 -0.2276  0.0702  0.2977  1117.9751  0.171835 -440.253013 -440.244386 -440.243442 -440.286264  32.988 -1855.141880 -1867.503180 -1878.765084 -1719.502672
114747  gdb_114748                  COC1CC2OC2C1C       2.32863    1.576030    1.177210   2.5379   78.25 -0.2423  0.0791  0.3214  1148.3695  0.182081 -424.211088 -424.202143 -424.201199 -424.244681  33.754 -1977.437736 -1990.488668 -2002.343568 -1835.635762
114748  gdb_114749                  COC1CC2OC2C1O       2.70819    1.513760    1.198170   2.4676   70.67 -0.2417  0.0698  0.3115  1088.2735  0.159247 -460.137289 -460.128821 -460.127877 -460.170476  32.113 -1794.794967 -1806.367488 -1817.036396 -1665.853162
114749  gdb_114750                  COC1CN2CC2C1C       2.26535    1.579360    1.183210   1.7416   81.63 -0.2182  0.0758  0.2940  1162.1778  0.194896 -404.322771 -404.313817 -404.312872 -404.356136  34.344 -2035.248885 -2049.182723 -2061.629991 -1886.566275
114750  gdb_114751                  COC1CN2CC2C1O       2.62949    1.499740    1.206670   1.6793   74.14 -0.2274  0.0660  0.2934  1104.1285  0.171832 -440.247469 -440.238916 -440.237972 -440.280508  32.865 -1851.662970 -1864.070705 -1875.332609 -1715.890730
114751  gdb_114752                  COC1OC2CC2C1C       2.27077    1.660520    1.228860   0.5195   77.87 -0.2379  0.0844  0.3224  1121.6682  0.182657 -424.215228 -424.206428 -424.205484 -424.248466  33.706 -1980.035624 -1993.177544 -2005.032445 -1838.010884
114752  gdb_114753                  COC1OC2CC2C1O       2.34626    1.668300    1.249000   1.3742   70.48 -0.2427  0.0787  0.3213  1070.5646  0.159439 -460.140845 -460.132383 -460.131439 -460.173873  32.265 -1797.026389 -1808.602675 -1819.271583 -1667.984810
114753  gdb_114754                  OCC1CC2CC2C1O       2.33369    1.408140    1.076090   2.8582   76.66 -0.2539  0.0688  0.3226  1191.1139  0.183857 -424.212479 -424.203650 -424.202705 -424.245850  34.359 -1978.310601 -1991.434324 -2003.288597 -1836.369320
114754  gdb_114755                  OCC1CC2NC2C1O       2.28251    1.484300    1.122350   2.9077   73.76 -0.2383  0.0616  0.2999  1147.4060  0.172150 -440.254827 -440.246032 -440.245088 -440.288263  33.719 -1856.280181 -1868.536059 -1879.797963 -1720.757062
114755  gdb_114756                  OCC1CC2OC2C1O       2.29441    1.533830    1.150770   1.7847   70.10 -0.2500  0.0576  0.3076  1112.8321  0.159409 -460.140331 -460.131697 -460.130753 -460.173527  32.830 -1796.703849 -1808.172204 -1818.841112 -1667.767692
114756  gdb_114757                  OCC1CN2CC2C1O       2.42241    1.448810    1.098890   2.0982   73.68 -0.2263  0.0614  0.2878  1152.7496  0.171799 -440.246866 -440.238005 -440.237061 -440.280477  33.593 -1851.284582 -1863.499045 -1874.760949 -1715.871277
114757  gdb_114758                  OCC1OC2CC2C1O       2.44131    1.496350    1.123980   3.0842   69.87 -0.2447  0.0575  0.3021  1119.8916  0.159605 -460.135184 -460.126660 -460.125716 -460.168644  32.705 -1793.474060 -1805.011441 -1815.680349 -1664.703566
114758  gdb_114759                 CCC1CC2CC2C=C1       3.78990    1.031090    0.879480   0.3211   91.78 -0.2272  0.0234  0.2505  1413.6752  0.207607 -351.162737 -351.153981 -351.153037 -351.196144  34.544 -2220.106134 -2235.054026 -2248.094918 -2065.328529
114759  gdb_114760                 CCC1CC2NC2C=C1       3.82566    1.038540    0.882860   1.5024   88.14 -0.2325  0.0155  0.2481  1387.3548  0.196256 -367.203100 -367.194481 -367.193537 -367.236459  33.713 -2096.830109 -2110.974789 -2123.422685 -1948.399757
114760  gdb_114761                 CCC1CC2OC2C=C1       3.81804    1.046410    0.887930   2.1183   83.78 -0.2432  0.0025  0.2456  1361.7094  0.183442 -387.086607 -387.078050 -387.077106 -387.120048  33.000 -2036.000641 -2049.295674 -2061.150574 -1894.359310
114761  gdb_114762                 CCC1OC2CC2C=C1       3.40856    1.198620    0.966690   1.0558   85.00 -0.2320  0.0143  0.2463  1285.9098  0.183089 -387.083836 -387.075328 -387.074384 -387.117002  33.201 -2034.261814 -2047.587595 -2059.442495 -1892.447917
114762  gdb_114763                 COC1CC2CC2C=C1       3.91029    1.082140    0.919150   1.0627   85.02 -0.2319  0.0187  0.2506  1327.3405  0.183651 -387.077894 -387.069376 -387.068432 -387.111168  32.926 -2030.533155 -2043.852661 -2055.707561 -1888.787030
114763  gdb_114764                 COC1CC2NC2C=C1       3.95765    1.089560    0.922380   2.3488   81.39 -0.2366  0.0107  0.2472  1301.7316  0.172268 -403.117683 -403.109308 -403.108364 -403.150867  32.101 -1906.896940 -1919.416999 -1930.678903 -1771.471712
114764  gdb_114765                 COC1CC2OC2C=C1       3.95808    1.097090    0.927170   2.7447   77.05 -0.2462 -0.0029  0.2434  1277.2673  0.159469 -423.000677 -422.992370 -422.991426 -423.033910  31.384 -1845.745560 -1857.419737 -1868.088645 -1717.088645
114765  gdb_114766                 COC1CN2CC2C=C1       4.00556    1.108880    0.938720   1.4056   81.76 -0.2171  0.0105  0.2276  1286.8662  0.171757 -403.110363 -403.101973 -403.101029 -403.143539  32.019 -1902.303574 -1914.814221 -1926.076125 -1766.873326
114766  gdb_114767                 COC1OC2CC2C=C1       2.95190    1.475720    1.240230   0.4349   77.01 -0.2356  0.0104  0.2461  1080.9922  0.159885 -423.006679 -422.998577 -422.997633 -423.039312  31.293 -1849.511869 -1861.314686 -1871.983594 -1720.478448
114767  gdb_114768                 OCC1CC2CC2C=C1       3.83264    1.049990    0.890870   1.3937   84.47 -0.2259  0.0258  0.2518  1339.5842  0.184295 -387.084579 -387.076096 -387.075152 -387.117700  33.185 -2034.728053 -2048.069522 -2059.924422 -1892.885919
114768  gdb_114769                 OCC1CC2NC2C=C1       3.85772    1.059450    0.895930   1.1539   80.88 -0.2318  0.0179  0.2497  1312.1795  0.172926 -403.125259 -403.116904 -403.115960 -403.158359  32.365 -1911.650948 -1924.183557 -1935.445461 -1776.173010
114769  gdb_114770                 OCC1CC2OC2C=C1       3.83422    1.070520    0.903710   2.0165   76.61 -0.2422  0.0047  0.2469  1284.7019  0.160089 -423.008916 -423.000616 -422.999672 -423.042130  31.655 -1850.915607 -1862.594177 -1873.263085 -1722.246769
114770  gdb_114771                 OCC1CN2CC2C=C1       3.94964    1.073540    0.908700   2.0551   81.27 -0.2148  0.0176  0.2324  1298.7788  0.172399 -403.118053 -403.109703 -403.108759 -403.151083  32.261 -1907.129118 -1919.664865 -1930.926769 -1771.607254
114771  gdb_114772                 OCC1OC2CC2C=C1       3.13519    1.310200    1.147260   2.1863   76.99 -0.2383  0.0102  0.2485  1132.3688  0.160218 -423.006637 -422.998596 -422.997652 -423.039354  31.435 -1849.485514 -1861.326608 -1871.995516 -1720.504804
114772  gdb_114773                CCC1CC2CC3C2C13       3.01917    1.336200    1.213800   0.2591   87.75 -0.2481  0.0880  0.3361  1172.6024  0.208521 -351.142833 -351.134808 -351.133863 -351.175325  32.666 -2207.616195 -2223.022796 -2236.063061 -2052.264419
114773  gdb_114774                CCC1CC2OC3C2C13       3.39485    1.284530    1.222410   1.6373   80.42 -0.2217  0.0864  0.3081  1139.3993  0.184148 -387.061477 -387.053690 -387.052746 -387.093749  31.277 -2020.231340 -2034.009555 -2045.864455 -1877.856451
114774  gdb_114775                CCC1OC2CC3C2C13       3.40633    1.311650    1.246200   1.5375   81.14 -0.2344  0.0874  0.3218  1128.0063  0.184313 -387.068239 -387.060480 -387.059535 -387.100476  31.242 -2024.474556 -2038.270341 -2050.124614 -1882.077704
114775  gdb_114776                CCC1OC2CN3C2C13       3.50600    1.324280    1.252700   0.6109   77.37 -0.2297  0.0796  0.3093  1102.9345  0.172520 -403.102237 -403.094569 -403.093625 -403.134459  30.440 -1897.204436 -1910.168144 -1921.430048 -1761.175545
114776  gdb_114777                CCN1CC2OC3C2C13       3.99219    1.234280    1.120640   2.1823   78.41 -0.1982  0.0805  0.2787  1159.3916  0.172040 -403.090026 -403.082369 -403.081424 -403.122266  30.493 -1889.541923 -1902.512534 -1913.773811 -1753.524327
114777  gdb_114778                COC1CC2CC3C1N23       3.37351    1.364740    1.310460   1.8884   77.61 -0.2311  0.0775  0.3086  1075.2749  0.172991 -403.105108 -403.097458 -403.096514 -403.137229  30.137 -1899.006014 -1911.981017 -1923.242921 -1762.913744
114778  gdb_114779                COC1CC2CC3C2C13       3.30029    1.355470    1.292740   1.0317   81.59 -0.2420  0.0851  0.3270  1100.7304  0.184578 -387.060317 -387.052584 -387.051639 -387.092467  30.974 -2019.503430 -2033.315530 -2045.169803 -1877.051984
114779  gdb_114780                COC1CC2CN3C2C13       3.39866    1.374400    1.298090   2.7134   77.84 -0.2246  0.0775  0.3021  1075.1666  0.172882 -403.095622 -403.087992 -403.087048 -403.127711  30.134 -1893.053463 -1906.041017 -1917.302921 -1756.941114
114780  gdb_114781                COC1CC2OC3C2C13       3.49613    1.362230    1.291350   2.3019   74.27 -0.2211  0.0848  0.3059  1064.3789  0.160059 -422.974906 -422.967348 -422.966404 -423.007077  29.631 -1829.574026 -1841.718207 -1852.387115 -1700.250696
114781  gdb_114782                COC1CN2CC3C1C23       3.41987    1.378840    1.316120   1.2691   78.03 -0.2107  0.0861  0.2968  1067.7956  0.172879 -403.091123 -403.083538 -403.082594 -403.123170  30.069 -1890.230300 -1903.246092 -1914.507996 -1754.091595
114782  gdb_114783                COC1OC2CC3C2C13       3.44141    1.429380    1.374490   0.8548   74.34 -0.2508  0.0872  0.3380  1029.4677  0.160762 -422.992485 -422.985049 -422.984105 -423.024404  29.368 -1840.605006 -1852.825744 -1863.494652 -1711.123544
114783  gdb_114784                COC1OC2CN3C2C13       3.54721    1.445680    1.379050   1.4806   70.61 -0.2375  0.0759  0.3134  1005.5153  0.149054 -439.025678 -439.018370 -439.017426 -439.057495  28.513 -1712.829741 -1724.241620 -1734.317532 -1589.661647
114784  gdb_114785                OCC1CC2CC3C1N23       3.09407    1.375910    1.245990   1.5233   76.41 -0.2349  0.0677  0.3026  1083.2939  0.173806 -403.110236 -403.102598 -403.101654 -403.142438  30.409 -1902.223880 -1915.206414 -1926.468318 -1766.182439
114785  gdb_114786                OCC1CC2CC3C2C13       3.03449    1.363610    1.232270   1.8224   80.27 -0.2514  0.0784  0.3298  1107.9138  0.185306 -387.064978 -387.057249 -387.056305 -387.097192  31.307 -2022.428249 -2036.242860 -2048.097760 -1880.016964
114786  gdb_114787                OCC1CC2CC3C2N13       3.12674    1.423150    1.280570   2.7557   77.03 -0.2455  0.0879  0.3335  1062.6447  0.173624 -403.106555 -403.099072 -403.098128 -403.138453  30.247 -1899.914019 -1912.993817 -1924.255721 -1763.681815
114787  gdb_114788                OCC1CC2CN3C2C13       3.09543    1.394410    1.246280   2.0489   76.54 -0.2281  0.0724  0.3005  1078.9148  0.173651 -403.100995 -403.093374 -403.092429 -403.133189  30.453 -1896.425069 -1909.418271 -1920.679547 -1760.378608
114788  gdb_114789                OCC1CC2OC3C2C13       3.43529    1.314780    1.252480   1.1921   73.21 -0.2235  0.0813  0.3048  1068.7341  0.160806 -422.983483 -422.975948 -422.975004 -423.015499  29.980 -1834.956170 -1847.114785 -1857.783693 -1705.535577
114789  gdb_114790                OCC1OC2CC3C2C13       3.43930    1.344730    1.274000   2.8850   73.57 -0.2407  0.0807  0.3214  1057.8993  0.161513 -422.990993 -422.983712 -422.982767 -423.022765  29.487 -1839.668763 -1851.986764 -1862.655045 -1710.095057
114790  gdb_114791                OCC1OC2CN3C2C13       3.55148    1.352220    1.276230   1.8834   69.91 -0.2371  0.0717  0.3088  1035.5371  0.149606 -439.024257 -439.017044 -439.016099 -439.056033  28.746 -1711.938051 -1723.409543 -1733.484827 -1588.744229
114791  gdb_114792                 CCC1CC2CC=CC12       3.32444    1.130510    1.007690   0.1221   90.56 -0.2323  0.0270  0.2593  1313.2763  0.207596 -351.165837 -351.157285 -351.156341 -351.199161  33.688 -2222.051412 -2237.127316 -2250.168208 -2067.221724
114792  gdb_114793                 CCC1CC2OC=NC12       3.42293    1.196220    1.066430   1.4770   78.13 -0.2424  0.0189  0.2613  1208.6464  0.172613 -403.158611 -403.150501 -403.149557 -403.191708  30.982 -1932.579628 -1945.265977 -1956.527881 -1797.099807
114793  gdb_114794                 CCC1OC2CC=CC12       3.18263    1.235360    1.117610   1.4592   83.54 -0.2414  0.0186  0.2600  1209.3883  0.183700 -387.094354 -387.086061 -387.085117 -387.127452  32.090 -2040.861953 -2054.322649 -2066.177549 -1899.005386
114794  gdb_114795                 COC1CC2CC=CC12       3.46342    1.201200    1.060210   1.0580   83.98 -0.2326  0.0288  0.2614  1226.9459  0.183710 -387.082304 -387.074000 -387.073056 -387.115442  32.032 -2033.300470 -2046.754263 -2058.609163 -1891.469003
114795  gdb_114796                 COC1CC2OC=NC12       3.56563    1.265350    1.115390   2.5243   71.85 -0.2446  0.0192  0.2638  1131.5678  0.148560 -439.070366 -439.062487 -439.061543 -439.103387  29.325 -1740.871863 -1751.925434 -1762.001346 -1618.459290
114796  gdb_114797                 COC1CN2CC=CC12       3.53490    1.236640    1.087490   1.0498   80.47 -0.2145  0.0227  0.2373  1187.5383  0.172078 -403.116338 -403.108185 -403.107241 -403.149401  31.024 -1906.052940 -1918.712306 -1929.974211 -1770.551784
114797  gdb_114798                 OCC1CC2CC=CC12       3.14995    1.242210    1.033840   1.8082   82.91 -0.2395  0.0180  0.2575  1215.9698  0.184283 -387.086826 -387.078505 -387.077561 -387.119973  32.446 -2036.138066 -2049.581191 -2061.436091 -1894.312247
114798  gdb_114799                 OCC1CC2OC=NC12       3.47548    1.211230    1.078220   0.3772   71.00 -0.2445  0.0169  0.2613  1143.5243  0.149245 -439.079121 -439.071236 -439.070292 -439.112064  29.683 -1746.365705 -1757.415511 -1767.491423 -1623.904186
114799  gdb_114800                 OCC1OC2CC=CC12       3.18383    1.261990    1.145020   2.6257   75.96 -0.2425  0.0123  0.2547  1137.8069  0.160873 -423.015503 -423.007649 -423.006704 -423.048192  30.428 -1855.049008 -1867.007447 -1877.675728 -1726.050728
114800  gdb_114801                  CC12CCC1CC2CO       2.55382    1.196890    1.061940   1.2775   85.32 -0.2544  0.0764  0.3308  1284.7494  0.205608 -388.263936 -388.254472 -388.253528 -388.298326  36.219 -2146.933565 -2161.436553 -2174.477445 -1992.516778
114801  gdb_114802                  CC12CCC1OC2CO       2.54812    1.290880    1.141750   2.6506   77.94 -0.2436  0.0595  0.3031  1199.1280  0.182163 -424.193447 -424.184436 -424.183492 -424.227317  34.333 -1966.367850 -1979.377367 -1991.232267 -1824.739696
114802  gdb_114803                  CC12COC1CC2CO       2.50492    1.248030    1.114390   1.8096   78.10 -0.2389  0.0702  0.3090  1217.9391  0.181648 -424.186721 -424.177457 -424.176513 -424.221268  34.572 -1962.147224 -1974.997981 -1986.852881 -1820.943894
114803  gdb_114804                  CC12NCC1OC2CO       2.64319    1.306680    1.156760   3.7372   74.62 -0.2246  0.0595  0.2842  1168.5317  0.170803 -440.234312 -440.225444 -440.224500 -440.267852  33.718 -1843.406834 -1855.616904 -1866.878808 -1707.948976
114804  gdb_114805                  CC12OCC1CC2CO       2.58963    1.263570    1.135540   0.3856   78.10 -0.2392  0.0724  0.3116  1204.0277  0.181637 -424.192852 -424.183621 -424.182677 -424.226985  34.644 -1965.994482 -1978.865947 -1990.720847 -1824.531363
114805  gdb_114806                  CC12OCC1NC2CO       2.62929    1.315150    1.174090   3.2970   74.57 -0.2351  0.0643  0.2994  1158.2457  0.170988 -440.235602 -440.226790 -440.225845 -440.269169  33.495 -1844.216321 -1856.461531 -1867.722808 -1708.775405
114806  gdb_114807                  CC12OCC1OC2CO       2.67515    1.328910    1.186530   2.6514   70.92 -0.2503  0.0495  0.2998  1135.8954  0.158190 -460.118744 -460.110019 -460.109075 -460.152192  32.728 -1783.157812 -1794.569063 -1805.237971 -1654.379788
114807  gdb_114808                  CCC1CC2CCC12C       2.52850    1.189870    1.053240   0.1485   92.45 -0.2531  0.0817  0.3348  1346.1654  0.229016 -352.344037 -352.334366 -352.333422 -352.378497  37.504 -2333.530896 -2349.681723 -2363.908607 -2166.043096
114808  gdb_114809                  CCC1CC2CCC12O       2.60396    1.186560    1.059310   1.2770   85.13 -0.2412  0.0767  0.3179  1302.6104  0.205167 -388.270775 -388.261227 -388.260282 -388.305251  36.551 -2151.225099 -2165.675376 -2178.715641 -1996.862277
114809  gdb_114810                  CCC1CC2COC12C       2.56452    1.249950    1.118430   1.5248   85.28 -0.2365  0.0748  0.3113  1268.6126  0.204953 -388.272620 -388.263147 -388.262203 -388.306948  35.957 -2152.382853 -2166.880193 -2179.921085 -1997.927160
114810  gdb_114811                  CCC1CC2OCC12C       2.48693    1.232600    1.095770   1.8691   85.18 -0.2369  0.0757  0.3126  1283.6698  0.205189 -388.266724 -388.257297 -388.256353 -388.301122  35.797 -2148.683060 -2163.209266 -2176.250158 -1994.271293
114811  gdb_114812                  CCC1CC2OCC12O       2.55823    1.240440    1.097640   0.7834   78.18 -0.2419  0.0619  0.3038  1238.4502  0.181616 -424.193464 -424.184374 -424.183430 -424.227513  34.577 -1966.378518 -1979.338461 -1991.193361 -1824.862688
114812  gdb_114813                  CCC1OC2CCC12C       2.52321    1.268950    1.120400   1.6501   85.55 -0.2351  0.0772  0.3123  1268.0951  0.205076 -388.272381 -388.262939 -388.261995 -388.306658  35.962 -2152.232878 -2166.749671 -2179.790563 -1997.745183
114813  gdb_114814                  CCC1OC2CCC12O       2.59729    1.265300    1.126560   2.3195   78.29 -0.2361  0.0632  0.2993  1223.6235  0.181121 -424.197134 -424.187769 -424.186825 -424.231506  35.042 -1968.681476 -1981.468854 -1993.323754 -1827.368331
114814  gdb_114815                  CCC1OC2COC12C       2.63076    1.311210    1.169120   1.3117   78.48 -0.2418  0.0638  0.3056  1201.3722  0.181133 -424.198157 -424.189014 -424.188070 -424.231987  34.343 -1969.323417 -1982.250103 -1994.105003 -1827.670163
114815  gdb_114816                  CCN1CC2OCC12C       2.78739    1.266280    1.064860   2.2449   82.88 -0.2064  0.0701  0.2765  1251.8579  0.193216 -404.302496 -404.293254 -404.292310 -404.336314  35.073 -2022.526140 -2036.279255 -2048.727151 -1874.127792
114816  gdb_114817                  COC1CC2CCC12C       2.54180    1.292540    1.136330   0.9569   86.03 -0.2412  0.0813  0.3225  1247.4117  0.205162 -388.262523 -388.253123 -388.252179 -388.296586  35.843 -2146.046895 -2160.590043 -2173.630935 -1991.424912
114817  gdb_114818                  COC1CC2CCC12O       2.62930    1.286770    1.140130   1.1741   78.64 -0.2434  0.0799  0.3233  1204.9585  0.181356 -424.188989 -424.179742 -424.178798 -424.223023  34.862 -1963.570415 -1976.431839 -1988.286739 -1822.045173
114818  gdb_114819                  COC1CC2COC12C       2.25043    1.549730    1.388640   1.5844   78.48 -0.2263  0.0645  0.2908  1097.5831  0.181271 -424.186249 -424.177142 -424.176198 -424.220076  34.173 -1961.851040 -1974.800316 -1986.655216 -1820.195904
114819  gdb_114820                  COC1CC2OCC12C       2.52319    1.333550    1.170000   2.2554   78.76 -0.2369  0.0761  0.3130  1192.4074  0.181245 -424.184245 -424.175056 -424.174112 -424.218257  34.214 -1960.593512 -1973.491332 -1985.346232 -1819.054465
114820  gdb_114821                  COC1CC2OCC12O       2.61570    1.324980    1.168330   2.6518   71.43 -0.2420  0.0620  0.3039  1151.5634  0.157381 -460.108428 -460.099393 -460.098449 -460.142412  33.233 -1776.684429 -1787.901153 -1798.570061 -1648.242750
114821  gdb_114822                  OCC1CC2CCC12O       2.49908    1.378000    1.201410   2.6392   77.90 -0.2387  0.0617  0.3004  1150.8867  0.182124 -424.193725 -424.184618 -424.183674 -424.227651  34.977 -1966.542297 -1979.491573 -1991.346473 -1824.949284
114822  gdb_114823                  OCC1CC2OCC12O       2.58770    1.250970    1.108610   1.5172   71.15 -0.2435  0.0586  0.3021  1176.3794  0.158145 -460.113058 -460.104176 -460.103232 -460.147007  33.308 -1779.589796 -1790.902528 -1801.571436 -1651.126154
114823  gdb_114824                  OCC1OC2CCC12O       2.62317    1.287250    1.149060   2.6869   70.74 -0.2475  0.0485  0.2960  1153.6377  0.158194 -460.117810 -460.108894 -460.107950 -460.151734  33.404 -1782.571719 -1793.863116 -1804.532024 -1654.092389
114824  gdb_114825                  CCC1CC2CC1CO2       3.11856    1.210700    1.151870   1.6225   84.17 -0.2345  0.0810  0.3155  1221.8383  0.208883 -388.310038 -388.301907 -388.300963 -388.342657  32.753 -2175.862985 -2191.202442 -2204.243334 -2020.334879
114825  gdb_114826                  CCC1CC2CCC1C2       2.96532    1.202420    1.137040   0.0865   91.04 -0.2801  0.0777  0.3578  1269.3245  0.233052 -352.389154 -352.380791 -352.379846 -352.421923  34.210 -2361.842220 -2378.813828 -2393.040084 -2193.293302
114826  gdb_114827                  CCC1CC2CCC1O2       3.09121    1.210220    1.141010   1.4557   83.48 -0.2477  0.0773  0.3250  1229.3534  0.209035 -388.315237 -388.307027 -388.306083 -388.348078  32.825 -2179.125404 -2194.415288 -2207.456180 -2023.736605
114827  gdb_114828                  CCC1CC2COC1C2       3.07531    1.247320    1.178490   1.5064   84.14 -0.2353  0.0803  0.3156  1205.7510  0.208808 -388.311846 -388.303702 -388.302758 -388.344462  32.744 -2176.997521 -2192.328821 -2205.369713 -2021.467533
114828  gdb_114829                  CCC1CC2COC1O2       3.07669    1.341210    1.235210   1.7022   76.44 -0.2506  0.0827  0.3333  1131.0204  0.184952 -424.241822 -424.233854 -424.232910 -424.274581  31.216 -1996.723598 -2010.387606 -2022.242506 -1854.398282
114829  gdb_114830                  CCC1CC2OCC1O2       3.24805    1.224150    1.160430   1.9108   76.47 -0.2487  0.0820  0.3307  1179.4927  0.184995 -424.239796 -424.231857 -424.230913 -424.272433  31.209 -1995.452265 -2009.134471 -2020.989371 -1853.050392
114830  gdb_114831                  CCC1OC2CC1CO2       3.20242    1.288760    1.233610   2.3121   77.17 -0.2450  0.0876  0.3327  1143.0894  0.184926 -424.241532 -424.233664 -424.232720 -424.274026  31.191 -1996.541620 -2010.268380 -2022.123280 -1854.050014
114831  gdb_114832                  CCC1OC2CCC1C2       3.03463    1.276580    1.218090   1.4657   84.45 -0.2328  0.0833  0.3162  1189.4532  0.208669 -388.315234 -388.307060 -388.306116 -388.347917  32.926 -2179.123521 -2194.435996 -2207.476888 -2023.635576
114832  gdb_114833                  CCC1OC2CCC1O2       3.17745    1.282660    1.220500   1.7186   76.76 -0.2455  0.0853  0.3308  1151.1294  0.184867 -424.245087 -424.237138 -424.236194 -424.277671  31.351 -1998.772415 -2012.448346 -2024.303246 -1856.337284
114833  gdb_114834                  CCC1OC2COC1C2       3.13202    1.330460    1.266420   1.2371   77.49 -0.2392  0.0901  0.3294  1125.1499  0.184599 -424.235117 -424.227234 -424.226290 -424.267479  31.369 -1992.516150 -2006.233497 -2018.088397 -1849.941713
114834  gdb_114835                  COC1CC2CC1CO2       3.17990    1.304920    1.241460   2.1529   77.71 -0.2353  0.0809  0.3162  1128.3327  0.184824 -424.227407 -424.219491 -424.218547 -424.259852  31.202 -1987.678056 -2001.374695 -2013.229595 -1845.155702
114835  gdb_114836                  COC1CC2CCC1C2       3.01603    1.297400    1.225440   0.9857   84.62 -0.2442  0.0804  0.3246  1174.6098  0.208978 -388.307162 -388.298982 -388.298037 -388.339875  32.661 -2174.058269 -2189.366978 -2202.407243 -2018.589149
114836  gdb_114837                  COC1CC2CCC1O2       3.12553    1.315300    1.234970   1.5953   77.09 -0.2471  0.0801  0.3272  1131.8535  0.185062 -424.232266 -424.224276 -424.223332 -424.264975  31.217 -1990.727122 -2004.377325 -2016.232225 -1848.370430
114837  gdb_114838                  COC1CC2COC1C2       3.15177    1.329940    1.250920   2.5041   77.84 -0.2340  0.0794  0.3134  1124.3389  0.184691 -424.224323 -424.216375 -424.215431 -424.256908  31.139 -1985.742818 -1999.419377 -2011.274277 -1843.308315
114838  gdb_114839                  COC1CC2COC1O2       3.08149    1.482810    1.344180   0.9402   69.98 -0.2418  0.0800  0.3218  1032.0779  0.161063 -460.154714 -460.147030 -460.146086 -460.187187  29.487 -1805.729311 -1817.793799 -1828.462707 -1676.339465
114839  gdb_114840                  COC1CC2OCC1O2       3.30040    1.326470    1.254700   2.2438   70.05 -0.2498  0.0802  0.3300  1084.4815  0.161043 -460.156016 -460.148329 -460.147384 -460.188399  29.599 -1806.546328 -1818.608933 -1829.277214 -1677.100006
114840  gdb_114841                  COC1OC2CCC1C2       3.06294    1.395330    1.325730   0.8042   77.70 -0.2451  0.0885  0.3337  1091.5900  0.185243 -424.239660 -424.231815 -424.230870 -424.272012  31.054 -1995.366923 -2009.108115 -2020.962388 -1852.786211
114841  gdb_114842                  COC1OC2COC1C2       3.20603    1.429920    1.348920   1.6714   70.91 -0.2425  0.0913  0.3338  1043.5250  0.160858 -460.154286 -460.146659 -460.145715 -460.186512  29.583 -1805.460737 -1817.560993 -1828.229901 -1675.915897
114842  gdb_114843                  OCC1CC2CC1CO2       3.16062    1.227080    1.166010   1.6037   77.12 -0.2355  0.0766  0.3121  1157.2628  0.185399 -424.230704 -424.222773 -424.221829 -424.263203  31.501 -1989.746953 -2003.434179 -2015.289079 -1847.258484
114843  gdb_114844                  OCC1CC2CCC1C2       2.99877    1.219990    1.152230   1.2537   83.96 -0.2610  0.0776  0.3386  1203.8100  0.209609 -388.310003 -388.301852 -388.300908 -388.342636  32.946 -2175.841022 -2191.167929 -2204.208821 -2020.321701
114844  gdb_114845                  OCC1CC2CCC1O2       3.12338    1.229230    1.157320   2.4203   76.52 -0.2502  0.0745  0.3247  1163.0344  0.185597 -424.235549 -424.227571 -424.226627 -424.268205  31.539 -1992.787234 -2006.444967 -2018.299867 -1850.397284
114845  gdb_114846                  OCC1CC2COC1C2       3.10444    1.272400    1.201230   0.3077   77.02 -0.2377  0.0804  0.3181  1137.3262  0.185360 -424.233222 -424.225271 -424.224327 -424.265754  31.497 -1991.327020 -2005.001697 -2016.856597 -1848.859260
114846  gdb_114847                  OCC1CC2COC1O2       3.00035    1.473930    1.319380   2.4370   68.87 -0.2610  0.0718  0.3328  1027.9670  0.162287 -460.163705 -460.156249 -460.155305 -460.195966  29.391 -1811.371244 -1823.578805 -1834.247713 -1681.848367
114847  gdb_114848                  OCC1CC2OCC1O2       3.29040    1.242300    1.175970   2.4371   69.55 -0.2501  0.0708  0.3209  1114.1609  0.161523 -460.159856 -460.152142 -460.151198 -460.192326  29.930 -1808.955962 -1821.001625 -1831.670533 -1679.564234
114848  gdb_114849                  OCC1OC2CC1CO2       3.22169    1.317200    1.261580   2.7063   69.72 -0.2531  0.0849  0.3380  1073.7701  0.162105 -460.163387 -460.155979 -460.155035 -460.195403  29.501 -1811.171697 -1823.409377 -1834.078285 -1681.495079
114849  gdb_114850                  OCC1OC2CCC1C2       3.04940    1.305680    1.246410   2.7903   76.92 -0.2413  0.0782  0.3195  1119.1560  0.185959 -424.237411 -424.229735 -424.228791 -424.269534  31.175 -1993.955656 -2007.802897 -2019.657797 -1851.231244
114850  gdb_114851                  OCC1OC2CCC1O2       3.19760    1.307160    1.244480   2.1757   69.35 -0.2546  0.0804  0.3349  1083.1164  0.161953 -460.166365 -460.158860 -460.157916 -460.198504  29.705 -1813.040418 -1825.217231 -1835.886139 -1683.440985
114851  gdb_114852                  OCC1OC2COC1C2       3.16028    1.357490    1.292080   2.7800   69.97 -0.2473  0.0834  0.3306  1058.0121  0.161697 -460.156943 -460.149500 -460.148556 -460.188872  29.713 -1807.128029 -1819.343746 -1830.012654 -1677.396818
114852  gdb_114853                 CCC1CC2CCC2=C1       4.10915    0.967220    0.853570   0.3723   93.78 -0.2206  0.0246  0.2453  1460.2552  0.207027 -351.147935 -351.139198 -351.138254 -351.181355  34.329 -2210.817746 -2225.777561 -2238.818453 -2056.048299
114853  gdb_114854                 CCC1CC2COC2=N1       4.29812    1.034770    0.898980   3.4554   80.87 -0.2472  0.0193  0.2664  1341.6960  0.172093 -403.134079 -403.125845 -403.124901 -403.167042  31.632 -1917.185577 -1929.794115 -1941.056019 -1781.621670
114854  gdb_114855                 CCC1CC2OCC2=C1       4.37876    0.968430    0.860120   1.6109   85.86 -0.2355  0.0068  0.2423  1407.4976  0.183163 -387.060966 -387.052486 -387.051541 -387.094179  32.699 -2019.910683 -2033.254034 -2045.108307 -1878.126279
114855  gdb_114856                 CCC1OC2CCC2=C1       4.00523    1.071590    0.961290   1.3494   86.42 -0.2257  0.0101  0.2358  1320.7310  0.182951 -387.070203 -387.061732 -387.060788 -387.103435  32.815 -2025.706984 -2039.055983 -2050.910883 -1883.934503
114856  gdb_114857                 COC1CC2CCC2=C1       4.32427    1.005560    0.891500   0.8515   87.26 -0.2283  0.0203  0.2486  1374.2486  0.183172 -387.063520 -387.055018 -387.054073 -387.096864  32.663 -2021.513341 -2034.842887 -2046.697160 -1879.811141
114857  gdb_114858                 COC1CC2OCC2=C1       4.62769    1.006670    0.897330   2.2927   79.49 -0.2433  0.0030  0.2464  1323.1301  0.159267 -422.975778 -422.967532 -422.966588 -423.008899  31.042 -1830.121213 -1841.833669 -1852.502577 -1701.394017
114858  gdb_114859                 COC1OC2CCC2=C1       4.00615    1.136880    1.039390   0.8932   79.44 -0.2386  0.0041  0.2427  1221.9307  0.159348 -422.991737 -422.983536 -422.982591 -423.024900  31.016 -1840.135630 -1851.876323 -1862.544603 -1711.434789
114859  gdb_114860                 OCC1CC2CCC2=C1       4.11275    0.985370    0.867380   1.5256   86.43 -0.2204  0.0255  0.2459  1382.8799  0.183664 -387.069347 -387.060859 -387.059914 -387.102565  32.986 -2025.169836 -2038.508167 -2050.362440 -1883.388570
114860  gdb_114861                 OCC1CC2COC2=N1       4.24435    1.066700    0.918230   4.3495   73.26 -0.2521  0.0086  0.2608  1259.0466  0.149328 -439.057920 -439.050178 -439.049234 -439.090412  29.823 -1733.061886 -1744.201426 -1754.277338 -1610.317361
114861  gdb_114862                 OCC1CC2OCC2=C1       4.38135    0.987410    0.874400   1.6857   78.59 -0.2354  0.0075  0.2429  1329.7944  0.159789 -422.982385 -422.974145 -422.973201 -423.015426  31.358 -1834.267165 -1845.983386 -1856.652294 -1705.489768
114862  gdb_114863                 OCC1OC2CCC2=C1       3.96737    1.101990    0.986630   2.8428   78.69 -0.2333  0.0012  0.2345  1239.3119  0.160013 -422.992825 -422.984791 -422.983847 -423.025679  31.136 -1840.818359 -1852.663847 -1863.332755 -1711.923618
114863  gdb_114864                  CCC1CC2CCC2C1       3.87666    0.953140    0.855320   0.1709   92.17 -0.2770  0.0772  0.3543  1489.8256  0.231171 -352.368805 -352.359777 -352.358833 -352.402889  35.415 -2349.073039 -2365.627354 -2379.854238 -2181.349296
114864  gdb_114865                  CCC1CC2CCC2O1       2.68587    1.299090    1.196140   1.3955   84.31 -0.2369  0.0767  0.3136  1208.0446  0.207375 -388.296074 -388.287374 -388.286429 -388.329610  33.886 -2167.100449 -2182.082854 -2195.123118 -2012.147769
114865  gdb_114866                  CCC1CC2COC2C1       3.94024    0.973750    0.870560   1.8439   85.05 -0.2408  0.0779  0.3187  1429.6416  0.207417 -388.292630 -388.283859 -388.282915 -388.326557  33.676 -2164.939308 -2179.877160 -2192.918052 -2010.231984
114866  gdb_114867                  CCC1CC2OCC2O1       2.73259    1.358760    1.259440   0.9306   77.40 -0.2483  0.0814  0.3297  1136.5810  0.183653 -424.220927 -424.212588 -424.211644 -424.253980  32.101 -1983.611797 -1997.043000 -2008.897900 -1841.470969
114867  gdb_114868                  CCC1OC2CCC2O1       2.93172    1.278650    1.201860   1.1046   77.58 -0.2440  0.0768  0.3209  1174.0744  0.182907 -424.225621 -424.216998 -424.216054 -424.259613  32.542 -1986.557325 -1999.810315 -2011.665215 -1845.005727
114868  gdb_114869                  COC1CC2CCC2C1       3.90135    1.004770    0.894960   1.0944   85.53 -0.2442  0.0736  0.3178  1399.2307  0.207230 -388.284107 -388.275216 -388.274272 -388.318624  33.816 -2159.591049 -2174.453599 -2187.494491 -2005.253955
114869  gdb_114870                  COC1CC2CCC2O1       2.66943    1.450500    1.340960   0.4770   77.53 -0.2516  0.0808  0.3324  1095.5073  0.183887 -424.223971 -424.215624 -424.214679 -424.257163  31.986 -1985.521935 -1998.948117 -2010.802390 -1843.468330
114870  gdb_114871                  COC1CC2COC2C1       4.11079    1.014550    0.908820   1.9599   78.48 -0.2391  0.0729  0.3120  1343.7585  0.183537 -424.207300 -424.198745 -424.197801 -424.241182  32.048 -1975.060732 -1988.356393 -2000.211293 -1833.440108
114871  gdb_114872                  COC1CC2OCC2O1       2.85106    1.431320    1.343850   1.4992   70.72 -0.2491  0.0813  0.3305  1058.3222  0.160011 -460.145277 -460.137230 -460.136286 -460.178158  30.256 -1799.807509 -1811.644211 -1822.313119 -1670.673687
114872  gdb_114873                  OCC1CC2CCC2C1       2.60836    1.252620    1.183140   1.1751   83.95 -0.2612  0.0754  0.3366  1206.5064  0.208306 -388.288893 -388.280297 -388.279353 -388.322080  33.941 -2162.594307 -2177.641973 -2190.682865 -2007.422626
114873  gdb_114874                  OCC1CC2CCC2O1       2.69572    1.351880    1.230160   2.7548   76.85 -0.2445  0.0698  0.3144  1132.2672  0.184532 -424.219797 -424.211568 -424.210623 -424.252986  32.098 -1982.902712 -1996.402941 -2008.257213 -1840.847225
114874  gdb_114875                  OCC1CC2COC2C1       4.00623    0.982840    0.878030   2.3835   77.93 -0.2406  0.0733  0.3139  1360.0352  0.184011 -424.213542 -424.204996 -424.204052 -424.247278  32.383 -1978.977643 -1992.278952 -2004.133852 -1837.265403
114875  gdb_114876                  OCC1CC2OCC2O1       2.76204    1.401020    1.287960   2.5087   70.01 -0.2517  0.0724  0.3242  1067.2894  0.160794 -460.143917 -460.136038 -460.135094 -460.176559  30.376 -1798.954096 -1810.896220 -1821.565128 -1669.670300
114876  gdb_114877                  OCC1OC2CCC2O1       2.93364    1.321710    1.231140   2.6759   70.14 -0.2463  0.0685  0.3148  1101.4787  0.160043 -460.147106 -460.138970 -460.138026 -460.180546  30.831 -1800.955223 -1812.736077 -1823.404985 -1672.172178
114877  gdb_114878                 CCC1CC2CCC=C12       3.83081    1.011010    0.874140   0.3940   93.03 -0.2200  0.0267  0.2467  1433.8117  0.207106 -351.150202 -351.141405 -351.140461 -351.183795  34.259 -2212.240309 -2227.162473 -2240.203365 -2057.579421
114878  gdb_114879                 CCC1CC2OCC=C12       4.03924    1.028730    0.896740   1.6622   85.76 -0.2251  0.0111  0.2362  1366.8558  0.182962 -387.066754 -387.058181 -387.057237 -387.100194  32.735 -2023.542705 -2036.827698 -2048.682598 -1881.900746
114879  gdb_114880                 CCC1OC2CCC=C12       3.82163    1.078960    0.948090   1.3831   85.50 -0.2347  0.0088  0.2435  1332.1892  0.183193 -387.068589 -387.060067 -387.059122 -387.101926  32.719 -2024.694184 -2038.011180 -2049.865453 -1882.987592
114880  gdb_114881                 COC1CC2CCC=C12       3.95615    1.064920    0.911590   1.1563   86.77 -0.2226  0.0203  0.2429  1348.7183  0.183238 -387.064397 -387.055857 -387.054913 -387.097812  32.575 -2022.063666 -2035.369367 -2047.224267 -1880.406020
114881  gdb_114882                 COC1CC2OCC=C12       4.16975    1.087250    0.939090   1.6188   79.53 -0.2290  0.0049  0.2339  1279.5530  0.158995 -422.980334 -422.971983 -422.971039 -423.013718  31.084 -1832.980144 -1844.626711 -1855.295619 -1704.417983
114882  gdb_114883                 COC1CN2CCN=C12       3.34469    1.303550    1.018590   1.4595   77.72 -0.2228  0.0198  0.2427  1197.4264  0.160859 -419.175625 -419.167402 -419.166458 -419.208750  30.466 -1794.651895 -1806.378155 -1817.047063 -1665.567018
114883  gdb_114884                 OCC1CC2CCC=C12       3.90316    1.015440    0.877220   1.2118   85.65 -0.2225  0.0245  0.2470  1368.0005  0.183670 -387.070192 -387.061604 -387.060660 -387.103673  32.986 -2025.700081 -2038.975661 -2050.830561 -1884.083850
114884  gdb_114885                 OCC1CC2OCC=C12       4.12805    1.032650    0.898890   2.4310   78.43 -0.2270  0.0087  0.2357  1302.4646  0.159501 -422.986479 -422.978109 -422.977164 -423.019794  31.469 -1836.836187 -1848.470832 -1859.139112 -1708.230728
114885  gdb_114886                 OCC1OC2CCC=C12       3.83812    1.095720    0.965030   2.4514   77.88 -0.2424  0.0009  0.2434  1257.3709  0.160203 -422.989858 -422.981743 -422.980798 -423.022881  31.098 -1838.956540 -1850.751199 -1861.419480 -1710.167848
114886  gdb_114887                  CCC1CC2CCCC12       2.92499    1.146760    1.032420   0.1319   91.57 -0.2713  0.0772  0.3486  1338.1517  0.231789 -352.371481 -352.362695 -352.361751 -352.404887  35.124 -2350.752253 -2367.458425 -2381.685309 -2182.603059
114887  gdb_114888                  CCC1CC2CCOC12       3.04867    1.184340    1.058780   1.3513   84.65 -0.2380  0.0768  0.3148  1278.1822  0.207596 -388.295354 -388.286664 -388.285720 -388.328996  33.653 -2166.648642 -2181.637322 -2194.678215 -2011.762479
114888  gdb_114889                  CCC1CC2COCC12       2.95473    1.201090    1.081790   1.4516   84.68 -0.2477  0.0777  0.3253  1264.0806  0.208029 -388.292248 -388.283696 -388.282751 -388.325739  33.352 -2164.699600 -2179.774876 -2192.815140 -2009.718682
114889  gdb_114890                  CCC1CC2OCCC12       3.05183    1.156800    1.045130   1.5088   84.28 -0.2403  0.0739  0.3143  1286.1613  0.207840 -388.293765 -388.285192 -388.284248 -388.327137  33.588 -2165.651531 -2180.713629 -2193.754521 -2010.595939
114890  gdb_114891                  CCC1CC2OCOC12       3.19709    1.192390    1.071570   1.3263   77.26 -0.2504  0.0730  0.3234  1227.7241  0.183661 -424.220202 -424.211754 -424.210810 -424.253750  32.053 -1983.156853 -1996.519657 -2008.374557 -1841.326642
114891  gdb_114892                  CCC1OC2CCCC12       2.94236    1.220150    1.118290   1.5608   84.88 -0.2391  0.0828  0.3219  1250.0921  0.207852 -388.302363 -388.293810 -388.292865 -388.335553  33.580 -2171.046853 -2186.121502 -2199.161766 -2015.877055
114892  gdb_114893                  CCC1OC2CCOC12       3.04756    1.259440    1.145480   0.7703   77.91 -0.2444  0.0857  0.3301  1192.9380  0.183815 -424.223902 -424.215518 -424.214574 -424.257123  32.040 -1985.478637 -1998.881601 -2010.736501 -1843.443229
114893  gdb_114894                  CCC1OC2COCC12       2.93696    1.285560    1.176090   1.9884   77.91 -0.2461  0.0852  0.3313  1177.0177  0.184007 -424.220882 -424.212601 -424.211657 -424.253909  31.817 -1983.583559 -1997.051158 -2008.906058 -1841.426416
114894  gdb_114895                  CCN1CC2OCCC12       3.45041    1.123050    1.011580   1.5551   82.79 -0.2122  0.0882  0.3004  1290.9005  0.195534 -404.334958 -404.326374 -404.325430 -404.368416  32.891 -2042.896338 -2057.062353 -2069.510249 -1894.272086
114895  gdb_114896                  COC1CC2CCCC12       3.40958    1.119820    0.974790   0.9663   85.62 -0.2411  0.0758  0.3168  1325.3433  0.207587 -388.286919 -388.278178 -388.277234 -388.320697  33.649 -2161.355604 -2176.312281 -2189.353173 -2006.554781
114896  gdb_114897                  COC1CC2CCOC12       2.78141    1.498830    1.214680   1.0390   77.84 -0.2256  0.0714  0.2969  1113.6134  0.184014 -424.211598 -424.203319 -424.202375 -424.244589  31.867 -1977.757766 -1991.226619 -2003.081519 -1835.578032
114897  gdb_114898                  COC1CC2COCC12       3.55014    1.129580    0.988650   2.4638   78.23 -0.2402  0.0710  0.3113  1269.3650  0.183890 -424.205110 -424.196611 -424.195667 -424.238718  31.918 -1973.686487 -1987.017289 -1998.872189 -1831.893926
114898  gdb_114899                  COC1CC2OCCC12       3.00517    1.292060    1.153280   1.7068   77.85 -0.2388  0.0708  0.3096  1170.0386  0.183874 -424.211822 -424.203470 -424.202526 -424.245141  31.961 -1977.898328 -1991.321373 -2003.176273 -1835.924417
114899  gdb_114900                  COC1CC2OCOC12       2.90627    1.513110    1.234080   1.5480   70.56 -0.2377  0.0626  0.3004  1064.0275  0.160008 -460.135573 -460.127531 -460.126587 -460.168418  30.306 -1793.718161 -1805.558001 -1816.226909 -1664.561749
114900  gdb_114901                  OCC1CC2CCCC12       2.96687    1.156150    1.039170   1.2974   84.43 -0.2600  0.0771  0.3371  1275.2773  0.208347 -388.291559 -388.282983 -388.282038 -388.324841  33.861 -2164.267246 -2179.327462 -2192.367726 -2009.155179
114901  gdb_114902                  OCC1CC2CCOC12       3.10125    1.194160    1.065330   0.8494   77.52 -0.2420  0.0771  0.3191  1215.9128  0.184241 -424.215626 -424.207170 -424.206226 -424.249077  32.353 -1980.285372 -1993.643156 -2005.498056 -1838.394292
114902  gdb_114903                  OCC1CC2COCC12       2.96450    1.224440    1.100810   0.8092   77.48 -0.2500  0.0766  0.3266  1195.2325  0.184598 -424.212431 -424.204086 -424.203142 -424.245741  32.109 -1978.280481 -1991.707918 -2003.562818 -1836.300922
114903  gdb_114904                  OCC1CC2OCCC12       3.08170    1.160670    1.048190   0.5895   76.88 -0.2469  0.0683  0.3153  1225.5868  0.184487 -424.214339 -424.206004 -424.205060 -424.247548  32.314 -1979.477768 -1992.911481 -2004.766381 -1837.434831
114904  gdb_114905                  OCC1CC2OCOC12       3.25648    1.202720    1.079320   1.0779   70.21 -0.2536  0.0720  0.3257  1164.8825  0.160299 -460.140325 -460.132120 -460.131176 -460.173659  30.743 -1796.700084 -1808.437640 -1819.106548 -1667.850524
114905  gdb_114906                  OCC1OC2CCCC12       2.94691    1.244060    1.143800   2.6884   77.30 -0.2457  0.0709  0.3166  1179.5389  0.184920 -424.223512 -424.215353 -424.214409 -424.256390  31.969 -1985.233908 -1998.778062 -2010.632962 -1842.983265
114906  gdb_114907                  OCC1OC2CCOC12       3.05256    1.284100    1.171580   2.5294   70.37 -0.2525  0.0670  0.3195  1123.3296  0.160772 -460.144524 -460.136522 -460.135578 -460.177462  30.464 -1799.334994 -1811.199934 -1821.868843 -1670.236940
114907  gdb_114908                  OCC1OC2COCC12       2.95173    1.311850    1.205870   2.9373   70.35 -0.2508  0.0659  0.3166  1106.9763  0.161131 -460.141855 -460.133994 -460.133050 -460.174501  30.189 -1797.660173 -1809.613592 -1820.282500 -1668.378886
114908  gdb_114909                CC1=CCC(CO)C1=O       2.82051    1.299280    0.936280   4.2586   78.85 -0.2469 -0.0507  0.1962  1258.0058  0.159281 -423.073519 -423.064560 -423.063616 -423.107553  33.039 -1891.454571 -1902.719612 -1913.388520 -1763.300290
114909  gdb_114910                CCC1CC=C(C)C1=O       2.78928    1.246270    0.913260   3.0212   86.08 -0.2314 -0.0377  0.1937  1339.8918  0.181897 -387.147018 -387.137399 -387.136455 -387.182118  35.143 -2073.909087 -2086.537706 -2098.392606 -1933.308793
114910  gdb_114911                CCC1CN=C(N)C1=O       2.87372    1.276320    0.938980   0.5672   78.35 -0.2352 -0.0535  0.1818  1266.8761  0.159861 -419.256633 -419.247449 -419.246505 -419.291058  34.025 -1845.485144 -1856.608368 -1867.277276 -1717.216029
114911  gdb_114912                CCN1CC=C(C1=O)C       3.10333    1.201240    0.932250   3.5628   83.26 -0.2338 -0.0166  0.2172  1316.2287  0.170684 -403.213388 -403.203848 -403.202903 -403.248448  34.242 -1966.952688 -1978.741700 -1990.002976 -1832.704668
114912  gdb_114913                CNC1CN=C(N)C1=O       3.02615    1.291480    0.943140   0.6142   75.22 -0.2238 -0.0559  0.1679  1235.2239  0.148670 -435.289221 -435.280212 -435.279268 -435.323244  33.260 -1717.330236 -1727.674094 -1737.750006 -1595.186236
114913  gdb_114914                COC1CC=C(C)C1=O       2.95322    1.279690    0.935430   2.5665   79.69 -0.2212 -0.0455  0.1758  1274.7884  0.157945 -423.057946 -423.048528 -423.047584 -423.092864  33.575 -1881.682373 -1892.659388 -1903.328296 -1754.082810
114914  gdb_114915                COC1CN=C(N)C1=O       3.08101    1.303900    0.953990   0.6442   71.92 -0.2296 -0.0630  0.1665  1207.1357  0.135900 -455.165769 -455.156827 -455.155883 -455.199840  32.438 -1652.133933 -1661.631282 -1671.114198 -1536.757618
114915  gdb_114916                NC1=NCC(CO)C1=O       2.93458    1.318170    0.956050   2.2084   71.22 -0.2460 -0.0654  0.1806  1191.5955  0.136867 -455.181226 -455.172530 -455.171586 -455.214772  32.320 -1661.833340 -1671.485056 -1680.967972 -1546.127583
114916  gdb_114917                 CC1=CCC(CO)C1O       3.18379    1.076830    0.874610   0.8950   80.78 -0.2395  0.0198  0.2593  1368.4127  0.181903 -424.236877 -424.227099 -424.226155 -424.271458  36.352 -1993.620566 -2006.148783 -2018.003683 -1852.438571
114917  gdb_114918                 CC1C(CO)CC=C1C       3.06904    1.058770    0.864550   1.4141   87.75 -0.2242  0.0344  0.2586  1420.1659  0.205212 -388.308346 -388.298300 -388.297356 -388.343026  37.718 -2174.801239 -2188.939017 -2201.979909 -2020.566430
114918  gdb_114919                 CCC1CC=C(C)C1C       3.02268    1.047590    0.860230   0.2618   94.84 -0.2243  0.0345  0.2588  1486.1714  0.228593 -352.387431 -352.377148 -352.376204 -352.422305  39.011 -2360.761022 -2376.527813 -2390.754697 -2193.533011
114919  gdb_114920                 CCC1CC=C(C)C1O       3.13355    1.064580    0.868260   1.3481   87.87 -0.2391  0.0206  0.2597  1436.0067  0.205312 -388.315535 -388.305538 -388.304593 -388.350249  37.644 -2179.312402 -2193.480927 -2206.521192 -2025.098927
114920  gdb_114921                 COC1CC=C(C)C1C       3.11415    1.111600    0.905140   0.8449   88.49 -0.2279  0.0311  0.2589  1392.1124  0.204672 -388.304492 -388.294404 -388.293459 -388.339347  37.381 -2172.382820 -2186.494242 -2199.534507 -2018.257824
114921  gdb_114922                 COC1CC=C(C)C1O       2.78373    1.297700    0.968410   1.1627   81.31 -0.2364  0.0257  0.2622  1278.7794  0.181862 -424.232780 -424.223203 -424.222259 -424.267453  35.616 -1991.049661 -2003.704008 -2015.558908 -1849.925397
114922  gdb_114923                 COC1CN=C(N)C1O       2.81771    1.348250    1.008310   1.9413   73.20 -0.2258  0.0283  0.2540  1199.8165  0.160315 -456.349433 -456.340426 -456.339482 -456.383287  33.913 -1767.042126 -1778.275792 -1788.944700 -1638.158680
114923  gdb_114924                CCC1CC=C(C1)C#C       5.16736    0.796060    0.711950   0.8481   95.10 -0.2229 -0.0137  0.2093  1616.6597  0.181887 -349.950404 -349.940977 -349.940033 -349.984781  35.642 -2087.207886 -2099.957613 -2111.812514 -1946.409926
114924  gdb_114925                CCC1CC=C(C1)C#N       5.20338    0.794700    0.711610   4.6988   88.28 -0.2584 -0.0384  0.2200  1586.4438  0.171802 -366.056666 -366.047633 -366.046689 -366.090853  33.420 -2005.284076 -2017.391862 -2028.653766 -1870.744264
114925  gdb_114926                CCC1CN=C(N1)C#N       2.99949    1.078590    0.864870   5.2549   79.36 -0.2438 -0.0455  0.1983  1348.3698  0.148810 -398.157839 -398.149067 -398.148123 -398.191728  32.078 -1771.562701 -1782.055907 -1792.131819 -1649.590639
114926  gdb_114927                CCC1CN=C(O1)C#C       3.13945    1.080040    0.851500   1.6422   81.79 -0.2449 -0.0278  0.2171  1367.5346  0.146688 -401.937499 -401.928494 -401.927550 -401.971966  32.811 -1794.172478 -1804.520101 -1814.596013 -1672.923306
114927  gdb_114928                CCC1CN=C(O1)C#N       3.17448    1.075250    0.850700   5.1893   75.75 -0.2730 -0.0544  0.2186  1342.9616  0.136298 -418.037770 -418.029114 -418.028169 -418.071988  30.873 -1708.489261 -1718.166705 -1727.648994 -1593.461214
114928  gdb_114929                CCN1CC=C(C1)C#N       5.45360    0.828660    0.740050   4.3969   85.80 -0.2215 -0.0441  0.1774  1519.5540  0.159600 -382.088742 -382.079771 -382.078827 -382.122826  32.621 -1876.807883 -1888.065394 -1898.734302 -1748.580811
114929  gdb_114930                COC1CC=C(C1)C#C       4.26329    0.896760    0.815670   1.6053   88.39 -0.2253 -0.0143  0.2110  1447.4729  0.157826 -385.865369 -385.856203 -385.855259 -385.899692  33.994 -1897.514425 -1908.650200 -1919.319108 -1769.797518
114930  gdb_114931                COC1CC=C(C1)C#N       4.27080    0.897480    0.818730   5.3499   81.65 -0.2610 -0.0392  0.2218  1415.7463  0.147692 -401.971321 -401.962544 -401.961599 -402.005433  31.801 -1815.396087 -1825.886783 -1835.962067 -1693.924150
114931  gdb_114932                COC1CN=C(O1)C#C       3.34277    1.122740    0.901670   2.1319   75.31 -0.2542 -0.0314  0.2229  1275.2778  0.123029 -437.859378 -437.850758 -437.849814 -437.893132  31.034 -1608.817614 -1617.629096 -1626.519016 -1500.235967
114932  gdb_114933                COC1CN=C(O1)C#N       3.38772    1.115530    0.899870   5.1026   69.37 -0.2845 -0.0574  0.2270  1252.1834  0.112571 -453.959291 -453.950999 -453.950055 -453.992869  29.142 -1522.909750 -1531.037874 -1539.334798 -1420.595035
114933  gdb_114934                OCC1CC=C(C1)C#C       4.21244    0.868430    0.801630   1.1691   87.30 -0.2229 -0.0133  0.2097  1449.4752  0.158609 -385.871838 -385.862699 -385.861755 -385.905945  34.260 -1901.573781 -1912.726498 -1923.395406 -1773.721332
114934  gdb_114935                OCC1CC=C(C1)C#N       4.15529    0.868560    0.806230   4.7094   80.56 -0.2604 -0.0397  0.2207  1418.1247  0.148661 -401.978288 -401.969631 -401.968687 -402.012072  31.938 -1819.767942 -1830.333939 -1840.409851 -1698.090182
114935  gdb_114936                OCC1CN=C(N1)C#N       2.97693    1.131640    0.893920   5.4680   72.21 -0.2447 -0.0461  0.1986  1261.8071  0.125648 -434.080414 -434.071996 -434.071051 -434.113897  30.504 -1586.644584 -1595.582195 -1604.471487 -1477.532691
114936  gdb_114937                OCC1CN=C(O1)C#C       3.13635    1.108300    0.868560   0.3812   74.38 -0.2521 -0.0363  0.2159  1292.1997  0.123649 -437.858986 -437.850419 -437.849475 -437.892899  31.204 -1608.571631 -1617.416370 -1626.306290 -1500.089757
114937  gdb_114938                OCC1CN=C(O1)C#N       3.20614    1.091330    0.861090   3.7036   68.44 -0.2768 -0.0627  0.2141  1275.1279  0.113124 -453.958326 -453.950068 -453.949124 -453.992077  29.348 -1522.304204 -1530.453663 -1538.750587 -1420.098048
114938  gdb_114939                CCC1CC(C=O)=CN1       3.98908    0.882550    0.794670   5.5344   87.45 -0.2045 -0.0257  0.1788  1486.0204  0.171408 -403.184308 -403.175151 -403.174206 -403.218650  33.773 -1948.704727 -1960.734074 -1971.995351 -1814.006155
114939  gdb_114940                CCC1CC=C(C1)C=O       4.35314    0.819740    0.712000   3.4461   87.87 -0.2464 -0.0524  0.1940  1604.4311  0.182200 -387.129597 -387.120291 -387.119347 -387.164224  34.225 -2062.977253 -2075.802282 -2087.657182 -1922.080147
114940  gdb_114941                CCC1CN=C(N1)C=O       2.60689    1.172490    0.881120   2.8264   78.78 -0.2298 -0.0667  0.1631  1341.3701  0.159591 -419.237359 -419.228359 -419.227415 -419.271619  32.768 -1833.390535 -1844.629221 -1855.298129 -1705.017882
114941  gdb_114942                CCC1CN=C(O1)C=O       3.55260    0.979630    0.815840   4.2691   74.82 -0.2601 -0.0740  0.1861  1408.6969  0.146760 -439.111187 -439.102181 -439.101237 -439.145968  31.741 -1766.487408 -1776.833777 -1786.909689 -1645.179251
114942  gdb_114943                COC1CC=C(C1)C=O       3.78450    0.925180    0.813650   4.1861   81.31 -0.2476 -0.0533  0.1943  1434.8347  0.158207 -423.044375 -423.035359 -423.034414 -423.078838  32.549 -1873.166448 -1884.395722 -1895.064002 -1745.281369
114943  gdb_114944                COC1CN=C(O1)C=O       2.93759    1.193570    0.909210   2.9575   68.73 -0.2703 -0.0741  0.1962  1254.9596  0.123351 -475.036934 -475.028398 -475.027454 -475.070914  29.832 -1583.559750 -1592.423314 -1601.313234 -1474.863896
114944  gdb_114945                OCC1CC(C=O)=CN1       4.12188    0.896130    0.810480   5.1152   79.98 -0.2059 -0.0272  0.1788  1403.2633  0.148272 -439.107700 -439.098909 -439.097965 -439.141635  32.163 -1764.299284 -1774.780567 -1784.856479 -1642.460254
114945  gdb_114946                OCC1CC=C(C1)C=O       3.80449    0.890730    0.796060   2.8904   80.38 -0.2472 -0.0524  0.1948  1439.0749  0.159005 -423.051164 -423.042186 -423.041242 -423.085411  32.803 -1877.426607 -1888.679726 -1899.348634 -1749.405986
114946  gdb_114947                OCC1CN=C(N1)C=O       2.59886    1.215610    0.901560   3.5566   71.65 -0.2326 -0.0678  0.1649  1266.4097  0.136585 -455.159188 -455.150606 -455.149662 -455.192956  31.107 -1648.004296 -1657.727548 -1667.210464 -1532.437846
114947  gdb_114948                OCC1CN=C(O1)C=O       3.57325    0.994520    0.826320   2.5080   67.46 -0.2659 -0.0817  0.1842  1337.0005  0.123606 -475.032040 -475.023433 -475.022489 -475.066370  30.215 -1580.488721 -1589.307732 -1598.197652 -1472.012495
114948  gdb_114949                 CCC1=CCC(C1)OC       3.95467    0.826090    0.732840   0.8374   89.37 -0.2276  0.0302  0.2578  1651.4703  0.205128 -388.303398 -388.293391 -388.292446 -388.338992  36.600 -2171.696325 -2185.858576 -2198.898840 -2018.035059
114949  gdb_114950                 CCC1=CCC(CO)C1       3.98767    0.814440    0.753590   1.3974   88.38 -0.2234  0.0350  0.2584  1614.7167  0.205796 -388.309209 -388.299239 -388.298295 -388.344646  36.851 -2175.342780 -2189.528248 -2202.569140 -2021.582994
114950  gdb_114951                 CCC1=NCC(CO)O1       3.48109    0.955360    0.807870   0.6964   76.24 -0.2459  0.0249  0.2707  1466.1334  0.170984 -440.311331 -440.301872 -440.300928 -440.346660  33.991 -1891.736950 -1903.576162 -1914.838066 -1757.401705
114951  gdb_114952                 CCC1=NCC(OC)O1       3.65117    0.973690    0.839660   1.9380   77.11 -0.2502  0.0305  0.2807  1448.0555  0.170347 -440.311601 -440.302092 -440.301148 -440.346702  33.815 -1891.906377 -1903.714214 -1914.976118 -1757.428061
114952  gdb_114953                 CCC1CC=C(CC)C1       3.92904    0.786590    0.704030   0.2399   95.83 -0.2236  0.0342  0.2578  1748.5089  0.229142 -352.387880 -352.377685 -352.376741 -352.423373  38.200 -2361.042773 -2376.864785 -2391.091669 -2194.203190
114953  gdb_114954                 CCC1CC=C(CO)C1       5.04725    0.740040    0.667640   1.4994   88.60 -0.2225  0.0370  0.2594  1739.8739  0.205387 -388.307412 -388.297360 -388.296416 -388.342768  37.030 -2174.215146 -2188.349159 -2201.390051 -2020.404532
114954  gdb_114955                 CCC1CN=C(CC)O1       2.76379    1.056970    0.838640   1.4752   83.71 -0.2377  0.0315  0.2693  1481.4110  0.194200 -404.388889 -404.379037 -404.378093 -404.424618  35.513 -2076.738525 -2090.108860 -2102.556756 -1929.539347
114955  gdb_114956                 CCC1CN=C(CO)O1       3.64553    0.932970    0.794170   3.3924   76.41 -0.2532  0.0220  0.2752  1480.2005  0.170729 -440.310424 -440.300884 -440.299940 -440.345693  34.105 -1891.167799 -1902.956183 -1914.218087 -1756.794904
114956  gdb_114957                 CCC1CN=C(N1)OC       3.32622    0.993980    0.854770   1.6663   80.27 -0.2122  0.0609  0.2731  1445.8478  0.183490 -420.430592 -420.421020 -420.420076 -420.465403  34.772 -1954.303362 -1966.960218 -1978.815119 -1812.905504
114957  gdb_114958                 CNC1=NCC(OC)O1       3.62662    1.012420    0.869610   2.3237   74.51 -0.2166  0.0636  0.2802  1388.7252  0.159439 -456.361915 -456.352428 -456.351484 -456.396815  33.396 -1774.874694 -1785.807155 -1796.476063 -1646.647622
114958  gdb_114959                 COC1=NCC(CO)N1       3.29249    1.036400    0.881320   2.1994   73.09 -0.2129  0.0579  0.2707  1356.7022  0.160273 -456.353286 -456.344046 -456.343102 -456.387703  33.262 -1769.459918 -1780.547375 -1791.216283 -1640.929760
114959  gdb_114960                 COC1CC=C(CO)C1       5.24744    0.768590    0.691900   1.0951   82.05 -0.2265  0.0328  0.2594  1644.6271  0.181427 -424.222795 -424.212948 -424.212004 -424.258206  35.417 -1984.783984 -1997.268903 -2009.123803 -1844.122822
114960  gdb_114961                 COC1CN=C(CO)O1       3.80238    0.972310    0.840650   3.5234   69.92 -0.2635  0.0184  0.2819  1382.9397  0.147004 -476.232112 -476.222925 -476.221981 -476.266769  32.371 -1705.693081 -1715.925243 -1726.001155 -1584.051089
114961  gdb_114962                 OCC1CC=C(CO)C1       3.97809    0.808000    0.757820   2.4296   81.07 -0.2224  0.0375  0.2599  1556.7013  0.182070 -424.228684 -424.218885 -424.217941 -424.263903  35.680 -1988.479385 -2000.994424 -2012.849324 -1847.697740
114962  gdb_114963                 OCC1CN=C(CO)N1       3.31748    0.977650    0.841840   4.0331   72.88 -0.2261  0.0259  0.2520  1388.2719  0.160124 -456.349571 -456.340353 -456.339409 -456.384029  33.599 -1767.128722 -1778.229984 -1788.898892 -1638.624292
114963  gdb_114964                 OCC1CN=C(CO)O1       3.64577    0.948660    0.805300   1.7083   69.06 -0.2599  0.0126  0.2725  1404.7896  0.147605 -476.231612 -476.222470 -476.221525 -476.266417  32.572 -1705.379327 -1715.639726 -1725.715011 -1583.830206
114964  gdb_114965                 CCC1CC=C2CCC12       2.92953    1.247100    1.002630   0.4346   91.97 -0.2199  0.0266  0.2465  1295.6870  0.207286 -351.145493 -351.136814 -351.135870 -351.178772  34.193 -2209.285369 -2224.281579 -2237.322471 -2054.427443
114965  gdb_114966                 CCC1CC=C2COC12       2.84653    1.336900    1.065210   1.3592   84.10 -0.2347  0.0069  0.2416  1213.3300  0.183266 -387.060036 -387.051554 -387.050610 -387.093245  32.605 -2019.327100 -2032.669196 -2044.524096 -1877.540186
114966  gdb_114967                 CCC1CN=C2OCC12       3.03299    1.288070    1.061020   3.7414   78.67 -0.2458  0.0197  0.2655  1199.2703  0.172431 -403.128079 -403.119877 -403.118932 -403.160969  31.477 -1913.420523 -1926.049142 -1937.310418 -1777.810808
114967  gdb_114968                 COC1CC=C2CCC12       2.92040    1.370700    1.080060   0.7463   85.83 -0.2226  0.0250  0.2477  1197.9588  0.183219 -387.062367 -387.053915 -387.052971 -387.095521  32.552 -2020.789823 -2034.150745 -2046.005645 -1878.968396
114968  gdb_114969                 COC1CC=C2COC12       2.86278    1.449270    1.135630   2.0784   78.11 -0.2356  0.0064  0.2420  1130.2513  0.159136 -422.970422 -422.962173 -422.961229 -423.003492  30.940 -1826.760275 -1838.470848 -1849.139756 -1698.001076
114969  gdb_114970                 COC1CN=C2NCC12       2.98488    1.419470    1.135920   2.5089   77.00 -0.2239  0.0264  0.2503  1124.9027  0.160933 -419.169176 -419.161067 -419.160123 -419.202008  30.756 -1790.605089 -1802.402886 -1813.071794 -1661.336353
114970  gdb_114971                 COC1CN=C2OCC12       3.02165    1.419150    1.143760   4.0040   72.59 -0.2460  0.0178  0.2638  1105.0343  0.148309 -439.043175 -439.035195 -439.034251 -439.075965  29.849 -1723.809266 -1734.799459 -1744.875371 -1601.251738
114971  gdb_114972                 OCC1CC=C2CCC12       2.99426    1.265920    1.023230   1.6513   84.78 -0.2203  0.0257  0.2460  1224.0785  0.183936 -387.067291 -387.058875 -387.057931 -387.100267  32.888 -2023.879677 -2037.263189 -2049.118089 -1881.946554
114972  gdb_114973                 OCC1CC=C2COC12       2.92505    1.357900    1.090050   1.1645   76.90 -0.2353  0.0060  0.2413  1141.9368  0.160049 -422.981937 -422.973756 -422.972812 -423.014748  31.243 -1833.986041 -1845.739285 -1856.408193 -1705.064317
114973  gdb_114974                 OCC1CN=C2OCC12       3.11757    1.304930    1.079700   3.7408   71.62 -0.2465  0.0187  0.2652  1130.9135  0.148960 -439.049359 -439.041377 -439.040433 -439.082040  30.211 -1727.689782 -1738.678719 -1748.754631 -1605.063856
114974  gdb_114975                CCC1CC(=O)C=CN1       2.77612    1.217870    1.018370   5.2806   82.90 -0.2121 -0.0243  0.1878  1250.2866  0.172387 -403.194376 -403.185600 -403.184656 -403.227920  33.482 -1955.022487 -1967.290916 -1978.552820 -1819.823163
114975  gdb_114976                CCC1CC=CC(=O)C1       3.18234    1.040880    0.825200   3.7319   85.79 -0.2341 -0.0458  0.1883  1424.0082  0.183138 -387.139373 -387.130422 -387.129477 -387.173236  33.912 -2069.111781 -2082.159576 -2094.013848 -1927.735258
114976  gdb_114977                CCC1CC=CC(=O)N1       2.24591    1.458820    1.038320   4.2278   81.13 -0.2373 -0.0298  0.2075  1220.2307  0.172582 -403.205024 -403.196303 -403.195359 -403.238587  33.188 -1961.704203 -1974.007145 -1985.269049 -1826.516802
114977  gdb_114978                CCC1CC=CC(=O)O1       2.62008    1.316930    0.916640   4.7169   78.43 -0.2609 -0.0441  0.2168  1282.5912  0.159659 -423.083287 -423.074699 -423.073755 -423.116760  32.164 -1897.584078 -1909.081926 -1919.750834 -1769.077765
114978  gdb_114979                CCN1CC=CC(=O)C1       3.25048    1.103200    0.872280   3.7857   83.44 -0.2204 -0.0489  0.1715  1352.5673  0.171232 -403.169900 -403.161106 -403.160162 -403.203610  32.983 -1939.663577 -1951.920710 -1963.182614 -1804.568419
114979  gdb_114980                COC1CC=CC(=N)O1       2.31580    1.630860    1.138290   3.0775   76.75 -0.2463 -0.0300  0.2163  1115.7303  0.148341 -439.104456 -439.096041 -439.095097 -439.137848  31.177 -1762.263645 -1772.980871 -1783.056783 -1640.083878
114980  gdb_114981                COC1CC=CC(=O)C1       3.20471    1.099720    0.860790   4.0596   79.41 -0.2405 -0.0507  0.1898  1338.4609  0.159164 -423.054607 -423.045856 -423.044912 -423.088490  32.319 -1879.587120 -1890.982684 -1901.651592 -1751.338086
114981  gdb_114982                COC1CC=CC(=O)O1       2.35001    1.611790    1.132890   4.0409   70.98 -0.2627 -0.0458  0.2169  1101.4174  0.136019 -459.004018 -458.995707 -458.994763 -459.037393  30.326 -1711.508835 -1721.402769 -1730.885685 -1596.055964
114982  gdb_114983                OCC1CC(=O)C=CN1       2.90477    1.221850    1.022190   4.5712   75.84 -0.2140 -0.0259  0.1881  1189.4415  0.149149 -439.117599 -439.109116 -439.108172 -439.150869  31.983 -1770.510996 -1781.185552 -1791.261464 -1648.254672
114983  gdb_114984                OCC1CC=CC(=N)O1       2.61445    1.360810    0.927380   4.3721   76.96 -0.2545 -0.0408  0.2137  1233.4164  0.148997 -439.101968 -439.093719 -439.092775 -439.135048  31.346 -1760.702403 -1771.523795 -1781.599707 -1638.326853
114984  gdb_114985                OCC1CC=CC(=O)C1       3.26657    1.051920    0.831960   3.8178   78.77 -0.2355 -0.0458  0.1897  1354.2251  0.159747 -423.061219 -423.052524 -423.051579 -423.094790  32.600 -1883.736210 -1895.166914 -1905.835194 -1755.291393
114985  gdb_114986                OCC1CC=CC(=O)N1       2.25770    1.496120    1.051410   3.4919   73.86 -0.2437 -0.0362  0.2075  1158.0203  0.149272 -439.127078 -439.118586 -439.117642 -439.160507  31.882 -1776.459154 -1787.128062 -1797.203974 -1654.302604
114986  gdb_114987                OCC1CC=CC(=O)O1       2.64461    1.343890    0.924480   4.5068   71.19 -0.2672 -0.0520  0.2152  1217.8207  0.136649 -459.005344 -458.997191 -458.996247 -459.038389  30.515 -1712.340912 -1722.333992 -1731.816908 -1596.680963
114987  gdb_114988                 CC1CC(CO)CC=C1       3.14780    0.995970    0.800310   1.4390   87.93 -0.2335  0.0312  0.2646  1488.3200  0.206545 -388.310354 -388.300851 -388.299907 -388.344471  36.406 -2176.061277 -2190.539793 -2203.580685 -2021.473180
114988  gdb_114989                 CC1CC(CO)OC=N1       3.61521    1.028740    0.840840   1.1193   76.55 -0.2508  0.0196  0.2704  1381.9332  0.171709 -440.303172 -440.294226 -440.293282 -440.336958  33.576 -1886.617104 -1898.778228 -1910.040132 -1751.313613
114989  gdb_114990                 CC1OC(CO)CC=C1       2.46662    1.296540    0.906310   2.2915   80.84 -0.2488  0.0166  0.2655  1320.6188  0.182745 -424.237266 -424.228209 -424.227265 -424.270996  34.640 -1993.864667 -2006.845318 -2018.700218 -1852.148662
114990  gdb_114991                 CCC1CC(C)N=CO1       3.54129    1.022110    0.837410   2.1835   84.07 -0.2441  0.0273  0.2714  1449.1835  0.194790 -404.381363 -404.372026 -404.371081 -404.415519  35.123 -2072.015893 -2085.709394 -2098.156663 -1923.829642
114991  gdb_114992                 CCC1CC=CC(C)C1       3.07932    0.987510    0.794250   0.2593   95.10 -0.2348  0.0303  0.2651  1558.9708  0.229966 -352.388693 -352.378961 -352.378017 -352.423057  37.681 -2361.552938 -2377.665486 -2391.892371 -2194.004897
114992  gdb_114993                 CCC1CC=CC(C)O1       2.45687    1.260670    0.895480   0.9313   88.22 -0.2417  0.0238  0.2655  1391.1831  0.205570 -388.314233 -388.304702 -388.303758 -388.348451  36.363 -2178.495385 -2192.956330 -2205.997222 -2023.970666
114993  gdb_114994                 CCC1CC=CC(O)C1       3.13697    0.985630    0.794590   1.7641   87.43 -0.2412  0.0167  0.2579  1502.6379  0.206548 -388.313172 -388.303710 -388.302766 -388.347327  36.457 -2177.829598 -2192.333841 -2205.374733 -2023.265346
114994  gdb_114995                 COC1CC(C)N=CO1       3.57790    1.078390    0.871480   1.9601   77.48 -0.2511  0.0240  0.2751  1363.5037  0.170989 -440.301384 -440.292282 -440.291337 -440.335479  33.426 -1885.495118 -1897.558351 -1908.819627 -1750.385527
114995  gdb_114996                 COC1CC=CC(C)C1       3.10132    1.042620    0.828870   0.9621   88.50 -0.2398  0.0259  0.2656  1468.7068  0.206083 -388.304632 -388.295110 -388.294165 -388.338979  36.062 -2172.470671 -2186.937263 -2199.977528 -2018.026901
114996  gdb_114997                 COC1CC=CC(C)O1       2.58286    1.304730    0.926940   1.3990   81.55 -0.2452  0.0201  0.2653  1314.3079  0.181897 -424.235025 -424.225779 -424.224835 -424.269028  34.589 -1992.458419 -2005.320471 -2017.175371 -1850.913724
114997  gdb_114998                 COC1CC=CC(O)C1       3.15811    1.040210    0.829360   2.0836   80.88 -0.2470  0.0120  0.2590  1413.5746  0.182673 -424.228555 -424.219316 -424.218372 -424.262668  34.822 -1988.398436 -2001.264880 -2013.119781 -1846.922767
114998  gdb_114999                 OCC1CC=CC(O)C1       3.20862    0.994160    0.800730   2.2077   80.35 -0.2407  0.0170  0.2577  1431.9794  0.183149 -424.234863 -424.225642 -424.224697 -424.268742  35.166 -1992.356763 -2005.234502 -2017.088775 -1850.734257
114999  gdb_115000                 CC1(C)C=CCC1CO       2.19435    1.359590    1.054460   1.3545   86.59 -0.2349  0.0296  0.2645  1269.0746  0.205072 -388.302992 -388.293173 -388.292229 -388.337073  37.865 -2171.441556 -2185.721779 -2198.762671 -2016.830869
115000  gdb_115001                 CC1(C)N=COC1CO       2.44991    1.363710    1.110820   0.3475   74.71 -0.2498  0.0179  0.2676  1182.5050  0.170363 -440.303081 -440.293770 -440.292826 -440.337623  34.900 -1886.560000 -1898.492084 -1909.753988 -1751.730907
115001  gdb_115002                 CC1(O)C=CCC1CO       2.23607    1.373290    1.054810   0.8927   79.49 -0.2431  0.0172  0.2603  1225.5885  0.181550 -424.232684 -424.223145 -424.222201 -424.266585  36.629 -1990.989421 -2003.667612 -2015.522512 -1849.380720
115002  gdb_115003                 CCC1CC=CC1(C)C       2.16749    1.344010    1.044650   0.1351   93.57 -0.2349  0.0295  0.2644  1329.6360  0.228483 -352.382049 -352.372005 -352.371061 -352.416277  39.154 -2357.383768 -2373.300534 -2387.527418 -2189.750386
115003  gdb_115004                 CCC1CC=CC1(C)O       2.20592    1.364770    1.051690   1.3025   86.53 -0.2416  0.0240  0.2656  1283.3332  0.204788 -388.310239 -388.300401 -388.299457 -388.344345  38.050 -2175.989114 -2190.257414 -2203.298306 -2021.394114
115004  gdb_115005                 CCC1OC=NC1(C)C       2.37708    1.354830    1.094100   1.6530   82.19 -0.2440  0.0266  0.2707  1246.7739  0.193477 -404.381614 -404.371930 -404.370986 -404.416112  36.453 -2072.173397 -2085.649153 -2098.097049 -1924.201755
115005  gdb_115006                 COC1CC=CC1(C)C       2.19379    1.462240    1.112110   0.9648   87.22 -0.2382  0.0254  0.2636  1239.5049  0.204401 -388.299240 -388.289317 -388.288373 -388.333592  37.606 -2169.087142 -2183.302104 -2196.342996 -2014.646510
115006  gdb_115007                 COC1CC=CC1(C)O       2.23265    1.476770    1.115890   0.9167   80.26 -0.2438  0.0209  0.2646  1198.1024  0.180523 -424.226321 -424.216519 -424.215575 -424.260827  36.590 -1986.996581 -1999.509738 -2011.364638 -1845.767523
115007  gdb_115008                 COC1OC=NC1(C)C       2.43483    1.479220    1.183220   2.0785   75.79 -0.2547  0.0237  0.2783  1150.3886  0.169689 -440.304933 -440.295526 -440.294582 -440.338986  34.743 -1887.722147 -1899.593990 -1910.855894 -1752.586201
115008  gdb_115009                 CCC1CC=CC11CC1       2.26269    1.455460    0.989140   0.1985   91.71 -0.2179  0.0295  0.2474  1292.7529  0.206515 -351.161403 -351.152421 -351.151477 -351.195024  35.326 -2219.269037 -2234.075112 -2247.116004 -2064.625719
115009  gdb_115010                 CCC1CC=CC11CN1       2.28032    1.468410    0.992350   1.7972   87.72 -0.2236  0.0225  0.2461  1267.8389  0.195404 -367.203231 -367.194437 -367.193493 -367.236658  34.336 -2096.912312 -2110.947179 -2123.395075 -1948.524632
115010  gdb_115011                 CCC1CC=CC11CO1       2.30371    1.468610    0.991220   1.9066   84.12 -0.2390  0.0120  0.2510  1253.3005  0.182602 -387.088043 -387.079301 -387.078356 -387.121622  33.626 -2036.901744 -2050.080688 -2061.934961 -1895.347009
115011  gdb_115012                 CCC1OC=NC11CC1       2.56084    1.443890    1.045200   1.6281   80.06 -0.2277  0.0237  0.2514  1204.2151  0.171323 -403.158318 -403.149696 -403.148752 -403.192128  32.659 -1932.395768 -1944.760833 -1956.022737 -1797.363361
115012  gdb_115013                 COC1CC=CC11CC1       2.26295    1.609350    1.051340   0.9606   85.52 -0.2201  0.0258  0.2459  1202.8301  0.182483 -387.078217 -387.069374 -387.068430 -387.112108  33.727 -2030.735841 -2043.851406 -2055.706306 -1889.376888
115013  gdb_115014                 COC1CC=CC11CN1       2.28797    1.622630    1.055700   2.2240   81.43 -0.2253  0.0181  0.2434  1177.7049  0.171454 -403.119791 -403.111155 -403.110211 -403.153284  32.728 -1908.219728 -1920.576008 -1931.837912 -1772.988401
115014  gdb_115015                 COC1CC=CC11CO1       2.30388    1.615290    1.052230   2.1015   77.96 -0.2412  0.0082  0.2495  1166.7748  0.158643 -423.003069 -422.994544 -422.993600 -423.036593  31.995 -1847.246561 -1858.783942 -1869.452850 -1718.772251
115015  gdb_115016                 COC1OC=NC11CC1       2.55949    1.587300    1.119770   2.0434   73.84 -0.2382  0.0199  0.2582  1114.8338  0.147702 -439.080424 -439.072140 -439.071196 -439.113593  30.853 -1747.183349 -1757.982779 -1768.058691 -1624.863647
115016  gdb_115017                 OCC1CC=CC11CC1       2.38549    1.424300    1.043980   1.2475   84.52 -0.2185  0.0289  0.2475  1214.6528  0.183116 -387.082869 -387.074099 -387.073155 -387.116295  34.060 -2033.655013 -2046.816386 -2058.671286 -1892.004268
115017  gdb_115018                 OCC1CC=CC11CN1       2.39984    1.434840    1.040810   2.2205   80.63 -0.2264  0.0219  0.2483  1193.3431  0.171865 -403.123877 -403.115238 -403.114294 -403.157363  33.126 -1910.783730 -1923.138127 -1934.400031 -1775.548011
115018  gdb_115019                 OCC1CC=CC11CO1       2.41819    1.439230    1.031090   2.7165   77.16 -0.2412  0.0112  0.2523  1181.3070  0.159098 -423.008806 -423.000242 -422.999298 -423.042444  32.376 -1850.846581 -1862.359488 -1873.028396 -1722.443807
115019  gdb_115020                 OCC1OC=NC11CC1       2.63411    1.451250    1.060560   0.3146   72.59 -0.2355  0.0141  0.2496  1140.4170  0.148309 -439.079901 -439.071721 -439.070776 -439.113088  31.057 -1746.855162 -1757.719852 -1767.795137 -1624.546755
115020  gdb_115021                  CCC1CC=CC1C#C       2.06464    1.453400    0.965330   0.6336   89.11 -0.2444  0.0172  0.2617  1295.0777  0.181939 -349.937369 -349.928015 -349.927070 -349.971621  35.499 -2079.028306 -2091.823842 -2103.678114 -1938.151908
115021  gdb_115022                  CCC1CC=CC1C#N       2.07944    1.468890    0.971910   4.0080   83.75 -0.2640 -0.0012  0.2628  1265.9353  0.171766 -366.046796 -366.037822 -366.036878 -366.080882  33.344 -1999.090562 -2011.235371 -2022.497275 -1864.487371
115022  gdb_115023                  CCC1NC=NC1C#N       2.11266    1.570250    0.988800   5.6367   76.48 -0.2427  0.0056  0.2483  1199.9481  0.149028 -398.155766 -398.147061 -398.146117 -398.189583  31.852 -1770.261875 -1780.797123 -1790.873035 -1648.244632
115023  gdb_115024                  CCC1OC=NC1C#C       2.15858    1.552090    0.990900   1.8573   77.69 -0.2557  0.0134  0.2691  1208.4342  0.146919 -401.930136 -401.921185 -401.920241 -401.964706  32.686 -1789.552129 -1799.933638 -1810.009550 -1668.367591
115024  gdb_115025                  CCC1OC=NC1C#N       2.17095    1.570220    0.999470   4.1309   72.56 -0.2760 -0.0063  0.2696  1178.8224  0.136617 -418.036862 -418.028271 -418.027327 -418.071161  30.618 -1707.919483 -1717.637715 -1727.120631 -1592.942264
115025  gdb_115026                  CCN1CC=CC1C#N       2.08202    1.499680    0.947300   4.4734   81.69 -0.2272 -0.0032  0.2240  1260.9989  0.159438 -382.079788 -382.070874 -382.069930 -382.113873  32.650 -1871.189167 -1882.482447 -1893.151355 -1742.962723
115026  gdb_115027                  COC1CC=CC1C#C       2.00580    1.682700    1.012220   1.6767   83.13 -0.2427  0.0194  0.2621  1207.4265  0.157793 -385.850589 -385.841501 -385.840556 -385.884599  33.842 -1888.239842 -1899.424562 -1910.092843 -1760.326525
115027  gdb_115028                  COC1CC=CC1C#N       1.99667    1.721090    1.022580   5.0139   77.80 -0.2631  0.0017  0.2649  1176.1582  0.147581 -401.959980 -401.951247 -401.950303 -401.993867  31.738 -1808.279508 -1818.797813 -1828.873725 -1686.666381
115028  gdb_115029                  COC1OC=NC1C#C       2.19180    1.703000    1.045540   2.5470   71.36 -0.2584  0.0119  0.2703  1126.0739  0.123058 -437.849397 -437.840773 -437.839829 -437.883180  30.956 -1602.554447 -1611.363418 -1620.253338 -1493.990997
115029  gdb_115030                  NCC1NC=NC1C#N       2.22094    1.558900    1.012190   5.3635   72.95 -0.2392  0.0083  0.2475  1154.1510  0.138891 -414.201068 -414.192684 -414.191740 -414.234428  30.824 -1650.085116 -1659.932615 -1669.415531 -1534.158476
115030  gdb_115031          [NH3+]CC1OC=N[C-]1C#N       2.46124    1.395060    1.071960   5.6283   69.26 -0.2634 -0.0013  0.2621  1132.4662  0.126164 -434.081107 -434.072797 -434.071853 -434.114668  29.920 -1587.079448 -1596.084829 -1604.974749 -1478.016501
115031  gdb_115032                  OCC1CC=CC1C#C       2.07053    1.526080    0.972340   0.7732   82.23 -0.2411  0.0200  0.2610  1225.5944  0.158638 -385.858718 -385.849682 -385.848738 -385.892521  34.151 -1893.340863 -1904.558213 -1915.227121 -1765.297651
115032  gdb_115033                  OCC1CC=CC1C#N       2.07142    1.549560    0.980600   3.0622   76.85 -0.2597  0.0022  0.2619  1194.8695  0.148373 -401.967798 -401.959108 -401.958163 -402.001521  32.041 -1813.185373 -1823.730662 -1833.805946 -1691.469335
115033  gdb_115034                  OCC1NC=NC1C#C       2.22887    1.551230    1.006820   3.0310   74.46 -0.2255  0.0225  0.2480  1157.7191  0.136249 -417.970910 -417.962229 -417.961284 -418.004405  32.319 -1666.534010 -1676.195766 -1685.678054 -1551.052273
115034  gdb_115035                  OCC1NC=NC1C#N       2.23005    1.576100    1.016150   4.7042   69.27 -0.2430  0.0042  0.2472  1127.3219  0.125901 -434.078614 -434.070265 -434.069321 -434.111998  30.283 -1585.515068 -1594.495976 -1603.385896 -1476.341052
115035  gdb_115036                  OCC1OC=NC1C#C       2.19262    1.578660    1.001420   0.3590   70.26 -0.2573  0.0055  0.2628  1145.6304  0.123821 -437.851336 -437.842803 -437.841859 -437.885403  31.126 -1603.771187 -1612.637262 -1621.527182 -1495.385950
115036  gdb_115037                  CCC1CC=CC1C=O       1.97847    1.431110    0.909120   2.8898   84.18 -0.2362 -0.0270  0.2092  1328.5885  0.182056 -387.115692 -387.106375 -387.105431 -387.150525  34.247 -2054.251740 -2067.069867 -2078.924767 -1913.483901
115037  gdb_115038                  CCC1CC=CN1C=O       2.44145    1.266600    0.893340   4.0138   83.89 -0.2100 -0.0007  0.2093  1329.4617  0.171443 -403.192704 -403.183678 -403.182734 -403.226965  33.186 -1953.973292 -1966.084843 -1977.346747 -1819.223892
115038  gdb_115039                  CCC1OC=NC1C=O       1.99257    1.664650    0.975990   1.8015   72.20 -0.2469 -0.0350  0.2119  1201.3700  0.146783 -439.109998 -439.101032 -439.100087 -439.144958  31.599 -1765.741300 -1776.112769 -1786.188053 -1644.545467
115039  gdb_115040                  COC1CC=CC1C=O       2.01170    1.559600    0.958910   3.8827   78.00 -0.2342 -0.0239  0.2103  1242.3011  0.158083 -423.031527 -423.022401 -423.021457 -423.066399  32.618 -1865.104213 -1876.264460 -1886.933368 -1737.475785
115040  gdb_115041                  COC1OC=NC1C=O       2.32001    1.600050    1.073680   4.4689   66.18 -0.2488 -0.0194  0.2294  1110.7281  0.123136 -475.028649 -475.020106 -475.019162 -475.062777  29.654 -1578.360838 -1587.220010 -1596.109930 -1469.757855
115041  gdb_115042                  OCC1CC=CC1C=O       1.99574    1.462300    0.919730   1.8826   77.26 -0.2385 -0.0295  0.2091  1263.1644  0.158631 -423.036659 -423.027570 -423.026625 -423.071366  32.954 -1868.324589 -1879.508054 -1890.176335 -1740.592622
115042  gdb_115043                  OCC1CC=CN1C=O       1.89420    1.764660    0.990600   4.6022   76.61 -0.2085  0.0026  0.2111  1182.5251  0.148011 -439.114637 -439.105822 -439.104878 -439.148625  31.951 -1768.652314 -1779.118537 -1789.194449 -1646.846542
115043  gdb_115044                  OCC1CN=CN1C=O       1.88152    1.794570    0.982360   4.4244   71.73 -0.2414 -0.0175  0.2239  1166.3727  0.136712 -455.174418 -455.165748 -455.164804 -455.208463  30.747 -1657.561258 -1667.229290 -1676.712206 -1542.168628
115044  gdb_115045                  OCC1NC=NC1C=O       2.07935    1.654950    1.007950   2.5386   68.84 -0.2258 -0.0290  0.1968  1143.3623  0.136377 -455.151972 -455.143392 -455.142448 -455.185742  31.028 -1643.476191 -1653.200698 -1662.683614 -1527.910996
115045  gdb_115046                  OCC1OC=NC1C=O       2.04770    1.696850    0.996510   2.3380   64.92 -0.2524 -0.0403  0.2122  1132.6031  0.123683 -475.031179 -475.022659 -475.021715 -475.065530  30.014 -1579.948435 -1588.822040 -1597.711960 -1471.485387
115046  gdb_115047                   CCC1C=CCC1CO       2.34837    1.173800    0.860350   1.2884   87.10 -0.2311  0.0288  0.2599  1426.6081  0.206008 -388.299741 -388.289994 -388.289050 -388.334351  36.737 -2169.401524 -2183.726927 -2196.767819 -2015.122789
115047  gdb_115048                   CCC1C=CCC1OC       2.24444    1.282440    0.892370   1.0021   87.75 -0.2373  0.0234  0.2607  1400.6512  0.205571 -388.295853 -388.286061 -388.285117 -388.330754  36.319 -2166.961769 -2181.258935 -2194.299827 -2012.865639
115048  gdb_115049                   CCC1CC=CC1CC       2.28698    1.165360    0.843660   0.1739   94.13 -0.2339  0.0271  0.2610  1497.4279  0.229537 -352.378826 -352.368853 -352.367908 -352.413653  37.950 -2355.361307 -2371.322626 -2385.548882 -2188.103803
115049  gdb_115050                   CCC1CC=CC1CO       2.34173    1.171570    0.848530   1.4388   86.75 -0.2332  0.0296  0.2628  1434.1814  0.206029 -388.300025 -388.290233 -388.289289 -388.334751  36.716 -2169.579737 -2183.876902 -2196.917794 -2015.373793
115050  gdb_115051                   CCC1CC=CC1OC       2.25183    1.286160    0.894250   0.8531   87.89 -0.2428  0.0158  0.2586  1399.4838  0.205342 -388.296278 -388.286404 -388.285460 -388.331430  36.386 -2167.228461 -2181.474170 -2194.515062 -2013.289835
115051  gdb_115052                   CCC1N=COC1CO       2.62224    1.185970    0.878880   0.2616   75.25 -0.2489  0.0150  0.2638  1344.9908  0.171402 -440.299007 -440.289745 -440.288801 -440.333804  33.726 -1884.003529 -1895.966360 -1907.228264 -1749.334450
115052  gdb_115053                   CCC1N=COC1OC       2.52650    1.300560    0.929870   2.1394   76.38 -0.2548  0.0208  0.2757  1309.3476  0.170687 -440.300961 -440.291618 -440.290674 -440.335571  33.542 -1885.229681 -1897.141685 -1908.403589 -1750.443258
115053  gdb_115054                   CCC1OC=NC1CC       2.55462    1.181440    0.870940   1.6409   82.79 -0.2429  0.0244  0.2674  1410.0848  0.194486 -404.377358 -404.367682 -404.366738 -404.412699  35.289 -2069.502719 -2082.983495 -2095.431391 -1922.060067
115054  gdb_115055                   CCC1OC=NC1CO       2.63551    1.185270    0.878040   2.4382   75.32 -0.2477  0.0131  0.2608  1343.7647  0.171582 -440.300966 -440.291740 -440.290796 -440.336031  33.529 -1885.232819 -1897.218241 -1908.480145 -1750.731912
115055  gdb_115056                   COC1C=CCC1CO       2.29582    1.301620    0.909920   1.1630   80.63 -0.2408  0.0216  0.2624  1329.9231  0.182103 -424.217027 -424.207428 -424.206484 -424.251870  35.076 -1981.164512 -1993.805053 -2005.659954 -1840.146925
115056  gdb_115057                   COC1CC=CC1CO       2.24185    1.322420    0.907430   1.4452   80.62 -0.2349  0.0302  0.2651  1330.8314  0.181967 -424.217911 -424.208345 -424.207401 -424.252579  35.089 -1981.719230 -1994.380479 -2006.235379 -1840.591829
115057  gdb_115058                   COC1CC=CC1OC       2.29577    1.370890    0.945690   1.5062   81.51 -0.2422  0.0106  0.2528  1313.2105  0.181367 -424.206733 -424.197123 -424.196179 -424.241682  34.701 -1974.704935 -1987.338573 -1999.193473 -1833.753863
115058  gdb_115059                   COC1OC=NC1CO       2.59456    1.309560    0.940190   3.2017   68.93 -0.2533  0.0106  0.2639  1242.2752  0.147816 -476.224178 -476.215287 -476.214343 -476.258345  31.841 -1700.714425 -1711.132329 -1721.208241 -1578.764953
115059  gdb_115060                   OCC1CC=CC1CO       2.39404    1.183780    0.866480   2.4019   79.88 -0.2308  0.0305  0.2613  1360.3825  0.182653 -424.221111 -424.211622 -424.210678 -424.255446  35.410 -1983.727259 -1996.436826 -2008.291726 -1842.390897
115060  gdb_115061                   OCC1OC=NC1CO       2.69874    1.188050    0.884750   1.7333   67.88 -0.2540  0.0042  0.2582  1280.1833  0.148448 -476.221961 -476.213145 -476.212200 -476.256304  32.022 -1699.323237 -1709.788205 -1719.863490 -1577.484207
115061  gdb_115062                 CCC1CC=CC2CC12       2.98075    1.228310    0.967590   0.3798   90.55 -0.2207  0.0259  0.2466  1312.8701  0.207665 -351.165909 -351.157199 -351.156255 -351.199173  34.529 -2222.096593 -2237.073350 -2250.114242 -2067.229254
115062  gdb_115063                 CCC1CC=CC2NC12       3.05433    1.243700    0.978720   1.3380   87.14 -0.2240  0.0181  0.2420  1283.9355  0.196280 -367.207561 -367.198981 -367.198037 -367.240768  33.700 -2099.629426 -2113.798579 -2126.246476 -1951.103694
115063  gdb_115064                 CCC1CC=CC2OC12       3.11956    1.246660    0.984250   1.7282   83.19 -0.2377  0.0032  0.2409  1262.9705  0.183524 -387.091825 -387.083332 -387.082388 -387.125041  32.928 -2039.274983 -2052.610177 -2064.465077 -1897.492462
115064  gdb_115065                 CCC1OC=NC2CC12       3.22346    1.311690    1.035450   2.2271   79.51 -0.2317  0.0209  0.2526  1202.2389  0.172339 -403.154919 -403.146600 -403.145656 -403.188014  31.889 -1930.262865 -1942.818065 -1954.079969 -1794.781789
115065  gdb_115066                 COC1CC=CC2CC12       3.06179    1.295740    1.013500   0.7798   84.16 -0.2253  0.0211  0.2464  1233.0118  0.183797 -387.081271 -387.072776 -387.071832 -387.114482  32.879 -2032.652253 -2045.986192 -2057.841092 -1890.866595
115066  gdb_115067                 COC1CC=CC2NC12       3.15321    1.303190    1.023940   1.5605   80.64 -0.2278  0.0130  0.2407  1207.2412  0.172339 -403.121745 -403.113402 -403.112458 -403.154823  32.066 -1909.445881 -1921.986021 -1933.247925 -1773.954138
115067  gdb_115068                 COC1CC=CC2OC12       3.22121    1.305620    1.030020   2.6215   76.64 -0.2414 -0.0024  0.2390  1186.7676  0.159546 -423.005240 -422.996982 -422.996038 -423.038310  31.302 -1848.608884 -1860.313809 -1870.982717 -1719.849684
115068  gdb_115069                 COC1OC=NC2CC12       3.27405    1.405500    1.091360   2.0420   73.32 -0.2404  0.0211  0.2615  1119.7975  0.148540 -439.075820 -439.067712 -439.066767 -439.109037  30.157 -1744.294297 -1755.204169 -1765.279453 -1622.004716
115069  gdb_115070                 OCC1CC=CC2CC12       3.02159    1.247960    0.979150   1.5848   83.33 -0.2208  0.0264  0.2472  1245.7521  0.184274 -387.087750 -387.079280 -387.078336 -387.120743  33.240 -2036.717884 -2050.067510 -2061.922410 -1894.795428
115070  gdb_115071                 OCC1CC=CC2CN12       2.88591    1.453370    1.160200   0.9148   79.70 -0.2217  0.0138  0.2355  1109.9809  0.172815 -403.125707 -403.117572 -403.116628 -403.158239  32.130 -1911.932072 -1924.602733 -1935.864637 -1776.097709
115071  gdb_115072                 OCC1CC=CC2NC12       3.09500    1.261890    0.989210   1.9250   79.95 -0.2246  0.0185  0.2431  1218.4392  0.172864 -403.129209 -403.120862 -403.119918 -403.162182  32.415 -1914.129608 -1926.667238 -1937.929142 -1778.571977
115072  gdb_115073                 OCC1CC=CC2OC12       3.16180    1.265850    0.995490   1.2214   76.04 -0.2379  0.0036  0.2414  1196.9374  0.160094 -423.013504 -423.005253 -423.004309 -423.046452  31.640 -1853.794618 -1865.503936 -1876.172844 -1724.958863
115073  gdb_115074                 OCC1OC=NC2CC12       3.25660    1.331280    1.045700   1.1579   71.96 -0.2380  0.0127  0.2507  1137.6141  0.149290 -439.076751 -439.068845 -439.067901 -439.109444  30.325 -1744.878508 -1755.915137 -1765.991049 -1622.260112
115074  gdb_115075                  CCC1CC=CC=CC1       2.90586    1.117210    0.867130   0.6636   94.65 -0.2094 -0.0177  0.1917  1417.9062  0.207325 -351.176683 -351.167463 -351.166519 -351.211041  35.272 -2228.857375 -2243.514102 -2256.554994 -2074.676531
115075  gdb_115076                  COC1CC=CC=CC1       3.02647    1.168120    0.904350   0.7952   88.06 -0.2135 -0.0204  0.1931  1332.7138  0.183472 -387.093914 -387.085004 -387.084060 -387.127833  33.606 -2040.585849 -2053.659372 -2065.514272 -1899.244467
115076  gdb_115077                  OCC1CC=CC=CC1       2.94532    1.140820    0.874540   1.8630   87.73 -0.2085 -0.0179  0.1906  1349.1645  0.183909 -387.099199 -387.090200 -387.089255 -387.133515  33.978 -2043.902235 -2056.919909 -2068.774181 -1902.809973
115077  gdb_115078                  CCC1CC=CCC1=O       2.75153    1.278920    0.973180   2.5273   83.85 -0.2357 -0.0121  0.2236  1281.3782  0.182828 -387.134497 -387.125481 -387.124537 -387.168391  34.061 -2066.052047 -2079.059054 -2090.913954 -1924.694977
115078  gdb_115079                  CCC1CC=CNC1=O       2.32293    1.505670    1.133920   2.9132   80.92 -0.2162 -0.0033  0.2129  1163.5840  0.172536 -403.207109 -403.198321 -403.197376 -403.240689  33.311 -1963.012559 -1975.273458 -1986.534734 -1827.835826
115079  gdb_115080                  CCC1CN=COC1=O       2.35105    1.550730    1.176020   2.1623   72.10 -0.2756 -0.0271  0.2485  1107.3269  0.148207 -439.136352 -439.127845 -439.126901 -439.169998  31.079 -1782.278672 -1792.938168 -1803.014080 -1660.258292
115080  gdb_115081                  CCC1OC=NCC1=O       2.31226    1.524350    1.034500   1.7967   72.86 -0.2376 -0.0345  0.2030  1177.0042  0.147313 -439.115806 -439.106950 -439.106005 -439.150941  31.575 -1769.385872 -1779.826367 -1789.901652 -1648.299853
115081  gdb_115082                  CCN1CC=CCC1=O       2.63043    1.418970    1.007710   3.3730   81.44 -0.2328  0.0152  0.2480  1222.4762  0.172029 -403.199958 -403.191011 -403.190067 -403.234266  32.936 -1958.525242 -1970.686367 -1981.948271 -1823.805335
115082  gdb_115083                  CCN1CC=CNC1=O       2.68555    1.465340    1.028030   2.9495   78.01 -0.2067  0.0147  0.2214  1182.5831  0.160841 -419.265081 -419.256031 -419.255086 -419.300109  32.716 -1850.786340 -1861.993651 -1872.661931 -1722.895613
115083  gdb_115084                  CNC1CN=COC1=O       2.25392    1.603460    1.135900   2.8531   69.33 -0.2356 -0.0294  0.2063  1106.7827  0.136829 -455.167599 -455.159151 -455.158207 -455.201260  30.502 -1653.282275 -1663.089613 -1672.572529 -1537.648681
115084  gdb_115085                  COC1CC=CCC1=O       2.80755    1.361200    1.004980   2.6932   77.47 -0.2315 -0.0169  0.2146  1206.8774  0.158814 -423.047050 -423.038276 -423.037331 -423.080721  32.470 -1874.845035 -1886.226166 -1896.894446 -1746.462969
115085  gdb_115086                  COC1CC=CNC1=O       2.36558    1.611540    1.172370   2.0605   75.12 -0.2184 -0.0087  0.2097  1098.0837  0.148520 -439.120140 -439.111558 -439.110614 -439.153603  31.729 -1772.105496 -1782.717928 -1792.793841 -1649.970282
115086  gdb_115087                  COC1CN=CNC1=N       2.35437    1.628730    1.191790   2.3432   76.21 -0.2384 -0.0118  0.2266  1087.8840  0.149213 -435.275107 -435.266553 -435.265608 -435.308524  31.510 -1708.473574 -1719.102949 -1729.178233 -1585.949304
115087  gdb_115088                  COC1CN=CNC1=O       2.42889    1.618000    1.176020   0.7024   70.96 -0.2477 -0.0251  0.2226  1073.4555  0.137092 -455.177082 -455.168683 -455.167739 -455.210473  30.464 -1659.232942 -1669.071029 -1678.553945 -1543.429922
115088  gdb_115089                  COC1CN=COC1=O       2.95092    1.437370    1.029090   1.9180   66.24 -0.2636 -0.0336  0.2301  1121.7923  0.124149 -475.048619 -475.040390 -475.039446 -475.081820  29.578 -1590.892192 -1599.948402 -1608.838322 -1481.707509
115089  gdb_115090                  COC1OC=NCC1=O       2.27721    1.656650    1.191470   2.6931   66.21 -0.2408 -0.0373  0.2035  1064.7623  0.123663 -475.033359 -475.024891 -475.023947 -475.067134  29.865 -1581.316405 -1590.222640 -1599.112560 -1472.491912
115090  gdb_115091                  OCC1CC=CCC1=O       2.88337    1.310040    0.965300   3.3478   76.60 -0.2454 -0.0269  0.2185  1219.7366  0.160016 -423.059897 -423.051447 -423.050503 -423.093240  32.117 -1882.906643 -1894.491087 -1905.159995 -1754.318754
115091  gdb_115092                  OCC1CC=CNC1=O       2.57814    1.479140    1.085190   4.2070   73.97 -0.2260 -0.0161  0.2099  1124.3354  0.149632 -439.131781 -439.123494 -439.122550 -439.165038  31.408 -1779.410329 -1790.207876 -1800.283788 -1657.145847
115092  gdb_115093                  OCC1CN=CNC1=O       2.62550    1.487580    1.096030   2.7302   69.68 -0.2583 -0.0321  0.2263  1096.5884  0.138189 -455.188503 -455.180381 -455.179437 -455.221616  30.224 -1666.399723 -1676.411629 -1685.894545 -1550.422254
115093  gdb_115094                  OCC1CN=COC1=O       2.59991    1.517480    1.121110   2.1490   65.17 -0.2743 -0.0390  0.2353  1070.5009  0.125053 -475.057982 -475.049879 -475.048935 -475.091274  29.486 -1596.767559 -1605.902835 -1614.792755 -1487.639979
115094  gdb_115095                  OCC1NC=NCC1=O       2.49320    1.485620    0.998110   3.4028   70.15 -0.2230 -0.0262  0.1968  1152.1461  0.136788 -455.162315 -455.153699 -455.152755 -455.196423  31.205 -1649.966517 -1659.668434 -1669.151350 -1534.613420
115095  gdb_115096                  OCC1OC=NCC1=O       2.57094    1.457910    0.962150   1.5068   65.83 -0.2451 -0.0430  0.2022  1158.9640  0.123964 -475.036919 -475.028417 -475.027473 -475.071807  30.119 -1583.550337 -1592.435237 -1601.325157 -1475.424261
115096  gdb_115097                   CC1CC=CCC1CO       2.49702    1.229550    0.988300   1.4348   86.39 -0.2331  0.0346  0.2676  1307.3450  0.206657 -388.306651 -388.297194 -388.296250 -388.340545  36.373 -2173.737612 -2188.244992 -2201.285884 -2019.009580
115097  gdb_115098                   CC1CN=COC1CO       2.66901    1.311760    1.039590   1.2596   74.91 -0.2496  0.0201  0.2697  1204.1310  0.171908 -440.297290 -440.288343 -440.287398 -440.330923  33.485 -1882.926096 -1895.086593 -1906.347869 -1747.526596
115098  gdb_115099                   CC1OC=NCC1CO       2.61685    1.286930    1.007310   3.5240   75.13 -0.2403  0.0337  0.2740  1223.6404  0.171595 -440.294846 -440.285762 -440.284818 -440.328687  33.735 -1881.392464 -1893.466992 -1904.728896 -1746.123486
115099  gdb_115100                   CCC1CC=CCC1C       2.47566    1.207300    0.978100   0.2464   93.51 -0.2344  0.0336  0.2680  1373.1772  0.230017 -352.385062 -352.375352 -352.374407 -352.419270  37.678 -2359.274453 -2375.400807 -2389.627063 -2191.628521
115100  gdb_115101                   CCC1CC=CCC1O       2.62881    1.218830    0.993430   1.4179   86.51 -0.2442  0.0220  0.2662  1317.2989  0.206769 -388.313831 -388.304469 -388.303524 -388.347720  36.259 -2178.243126 -2192.810120 -2205.850385 -2023.511957
115101  gdb_115102                   CCC1CN=COC1C       2.59385    1.262400    0.997880   2.4031   82.06 -0.2412  0.0334  0.2746  1288.2826  0.195135 -404.374306 -404.365000 -404.364056 -404.408365  34.998 -2067.587562 -2081.300516 -2093.748412 -1919.340443
115102  gdb_115103                   CCC1OC=NCC1C       2.64131    1.293380    1.032880   2.2633   82.38 -0.2435  0.0277  0.2712  1266.4755  0.195029 -404.375729 -404.366406 -404.365462 -404.409718  34.990 -2068.480507 -2082.182794 -2094.630690 -1920.189463
115103  gdb_115104                   CCC1OC=NCC1O       2.77301    1.308900    1.045530   1.4772   75.54 -0.2488  0.0172  0.2660  1215.1724  0.171354 -440.302454 -440.293298 -440.292354 -440.336562  33.799 -1886.166552 -1898.195900 -1909.457804 -1751.065120
115104  gdb_115105                   COC1CC=CCC1C       2.56302    1.278740    1.030510   0.9492   87.05 -0.2393  0.0294  0.2687  1285.5287  0.206249 -388.302854 -388.293406 -388.292462 -388.336845  35.997 -2171.354960 -2185.867988 -2198.908880 -2016.687797
115105  gdb_115106                   COC1CC=CCC1O       2.68685    1.278900    1.048320   2.4970   80.02 -0.2455  0.0171  0.2627  1236.9582  0.182757 -424.227121 -424.217968 -424.217024 -424.260948  34.652 -1987.498588 -2000.418998 -2012.273898 -1845.843451
115106  gdb_115107                   COC1CN=COC1C       2.06325    1.720950    1.144200   2.5761   76.00 -0.2379  0.0287  0.2667  1148.0808  0.170975 -440.290688 -440.281600 -440.280656 -440.324699  33.300 -1878.783281 -1890.855299 -1902.117203 -1743.620980
115107  gdb_115108                   COC1OC=NCC1C       2.75163    1.370120    1.088890   2.0475   75.92 -0.2500  0.0244  0.2744  1181.3740  0.171230 -440.297431 -440.288333 -440.287389 -440.331314  33.302 -1883.014574 -1895.080318 -1906.342222 -1747.771952
115108  gdb_115109                   COC1OC=NCC1O       2.91369    1.394050    1.101740   3.4041   69.22 -0.2508  0.0238  0.2746  1129.5558  0.147945 -476.223317 -476.214654 -476.213710 -476.256823  31.698 -1700.174140 -1710.735116 -1720.811028 -1577.809885
115109  gdb_115110                   OCC1CC=CCC1O       2.65257    1.240340    1.004350   0.1711   79.38 -0.2431  0.0232  0.2663  1251.6536  0.183408 -424.235757 -424.226635 -424.225691 -424.269391  34.962 -1992.917756 -2005.857619 -2017.712519 -1851.141510
115110  gdb_115111                   OCC1OC=NCC1O       2.80865    1.324580    1.052860   0.5738   68.07 -0.2534  0.0096  0.2630  1153.3164  0.148305 -476.223516 -476.214781 -476.213837 -476.257134  32.262 -1700.299014 -1710.814810 -1720.890722 -1578.005040
115111  gdb_115112                  CCC1CC=CCC=C1       2.84287    1.129430    0.890340   0.1687   92.90 -0.2329  0.0223  0.2552  1407.4012  0.206698 -351.168925 -351.159588 -351.158644 -351.203654  35.562 -2223.989160 -2238.572469 -2251.613361 -2070.041122
115112  gdb_115113                  CCC1OC=NCC=C1       3.13114    1.204820    0.946630   2.1578   81.64 -0.2354 -0.0027  0.2328  1290.1149  0.171400 -403.153371 -403.144458 -403.143514 -403.187518  33.021 -1929.291481 -1941.473940 -1952.735844 -1794.470545
115113  gdb_115114                  COC1CC=CCC=C1       3.03113    1.143560    0.895370   1.1856   86.84 -0.2357  0.0199  0.2556  1354.6444  0.182910 -387.084944 -387.075898 -387.074954 -387.119401  33.857 -2034.957094 -2047.945275 -2059.800175 -1893.953311
115114  gdb_115115                  COC1OC=NCC=C1       2.52528    1.535470    1.293930   2.0586   73.82 -0.2371 -0.0068  0.2303  1065.2966  0.148030 -439.072650 -439.064136 -439.063192 -439.106139  31.120 -1742.305094 -1752.960197 -1763.036109 -1620.186195
115115  gdb_115116                  OCC1CC=CCC=C1       3.05913    1.097650    0.853990   1.3097   86.66 -0.2291  0.0241  0.2531  1380.3869  0.183523 -387.090359 -387.081288 -387.080344 -387.124708  34.177 -2038.355055 -2051.327549 -2063.182449 -1897.283502
115116  gdb_115117                  OCC1OC=NCC=C1       3.30766    1.192200    0.905460   1.6775   75.68 -0.2520  0.0021  0.2541  1258.9229  0.148163 -439.076287 -439.067769 -439.066825 -439.110197  31.492 -1744.587344 -1755.239937 -1765.315849 -1622.732626
115117  gdb_115118                CCC1CCC(=O)C1=O       2.90343    1.220230    0.903810   4.3963   76.09 -0.2291 -0.0868  0.1423  1297.3413  0.158349 -423.073554 -423.064552 -423.063608 -423.107737  33.103 -1891.476533 -1902.714592 -1913.383500 -1763.415752
115118  gdb_115119                CCC1CNC(=N)C1=O       3.00369    1.242400    0.915880   5.4113   78.81 -0.2369 -0.0519  0.1850  1283.1152  0.160055 -419.242337 -419.233359 -419.232415 -419.276381  33.225 -1836.514275 -1847.766766 -1858.435674 -1708.006079
115119  gdb_115120                CCC1CNC(=O)C1=O       3.02451    1.234480    0.912230   5.6274   73.26 -0.2322 -0.0619  0.1703  1265.8161  0.148070 -439.145286 -439.136445 -439.135501 -439.179414  32.183 -1787.884838 -1798.334745 -1808.410657 -1666.166917
115120  gdb_115121                CCC1COC(=N)C1=O       3.07822    1.238830    0.920100   4.3709   74.67 -0.2541 -0.0681  0.1860  1262.5911  0.147634 -439.119497 -439.110752 -439.109808 -439.153457  31.897 -1771.702008 -1782.212156 -1792.288068 -1649.878666
115121  gdb_115122                CCC1COC(=O)C1=O       3.09680    1.231710    0.917240   5.1625   68.96 -0.2525 -0.0827  0.1699  1245.7901  0.135497 -459.017678 -459.009054 -459.008110 -459.051623  31.000 -1720.080608 -1729.778132 -1739.261048 -1604.985417
115122  gdb_115123                CCC1NCC(=O)C1=O       2.82807    1.222910    0.961710   3.6104   72.67 -0.2169 -0.0920  0.1249  1247.9606  0.147131 -439.107573 -439.098610 -439.097665 -439.141937  32.477 -1764.219591 -1774.592942 -1784.668226 -1642.649762
115123  gdb_115124                CCC1OCC(=O)C1=O       2.89773    1.238600    0.961530   3.1534   69.51 -0.2363 -0.1017  0.1346  1228.4757  0.133994 -458.986483 -458.977588 -458.976644 -459.020919  31.662 -1700.505464 -1710.032934 -1719.515850 -1585.718381
115124  gdb_115125                CCN1CCC(=O)C1=N       2.86788    1.292070    0.975190   4.1840   79.29 -0.2231 -0.0553  0.1679  1238.2186  0.159970 -419.249338 -419.240223 -419.239279 -419.284143  32.767 -1840.907466 -1852.073988 -1862.742896 -1712.876804
115125  gdb_115126                CCN1CCC(=O)C1=O       2.93879    1.256150    0.953110   5.8046   74.84 -0.2332 -0.0600  0.1731  1243.5796  0.147599 -439.146110 -439.137008 -439.136064 -439.181830  31.897 -1788.401905 -1798.688033 -1808.763945 -1667.682979
115126  gdb_115127                CNC1CNC(=N)C1=O       3.06192    1.283390    0.936860   5.7905   75.79 -0.2261 -0.0534  0.1727  1238.1616  0.148761 -435.274695 -435.265840 -435.264896 -435.308546  32.548 -1708.215040 -1718.655535 -1728.731447 -1585.963109
115127  gdb_115128                CNC1CNC(=O)C1=O       3.08803    1.273250    0.932700   6.0293   70.26 -0.2258 -0.0637  0.1622  1221.4367  0.136803 -455.177523 -455.168824 -455.167880 -455.211384  31.487 -1659.509674 -1669.159507 -1678.642423 -1544.001582
115128  gdb_115129                CNC1COC(=N)C1=O       2.60013    1.427150    1.088610   4.9101   71.61 -0.2389 -0.0680  0.1709  1139.8276  0.136338 -455.151411 -455.142774 -455.141830 -455.185203  31.199 -1643.124159 -1652.812898 -1662.295814 -1527.572769
115129  gdb_115130                CNC1COC(=O)C1=O       2.59276    1.429990    1.098950   5.7659   66.07 -0.2432 -0.0815  0.1617  1117.5420  0.124211 -475.049619 -475.041111 -475.040166 -475.083340  30.320 -1591.519701 -1600.400836 -1609.290129 -1482.661322
115130  gdb_115131                COC1CCC(=O)C1=O       2.46048    1.461310    1.107790   3.8681   69.78 -0.2271 -0.0917  0.1354  1128.1034  0.134574 -458.984024 -458.975258 -458.974314 -459.017992  31.462 -1698.962420 -1708.570838 -1718.053754 -1583.881662
115131  gdb_115132                COC1CNC(=N)C1=O       3.11815    1.295050    0.948180   4.7385   72.32 -0.2331 -0.0594  0.1737  1209.7814  0.135999 -455.152283 -455.143486 -455.142542 -455.186199  31.736 -1643.671347 -1653.259684 -1662.742600 -1528.197768
115132  gdb_115133                COC1CNC(=O)C1=O       3.14630    1.283540    0.943490   4.9291   66.76 -0.2294 -0.0702  0.1592  1193.5328  0.124052 -475.054726 -475.046098 -475.045154 -475.088601  30.663 -1594.724390 -1603.530224 -1612.420144 -1485.962647
115133  gdb_115134                COC1COC(=N)C1=O       2.65562    1.445740    1.093820   3.7878   68.32 -0.2480 -0.0780  0.1700  1114.8908  0.123633 -475.028173 -475.019643 -475.018699 -475.062015  30.295 -1578.062143 -1586.929473 -1595.819393 -1469.279693
115134  gdb_115135                COC1COC(=O)C1=O       2.66937    1.440950    1.094260   4.8787   62.68 -0.2495 -0.0927  0.1567  1096.9867  0.111498 -494.925653 -494.917248 -494.916303 -494.959471  29.408 -1526.000859 -1534.058075 -1542.354371 -1423.940913
115135  gdb_115136                COC1OCC(=O)C1=O       2.82807    1.340860    1.060430   3.9345   62.40 -0.2397 -0.1041  0.1356  1127.2201  0.110484 -494.904082 -494.895485 -494.894540 -494.938167  29.882 -1512.464862 -1520.401596 -1528.697893 -1410.572461
115136  gdb_115137                OCC1CCC(=O)C1=O       2.92361    1.270030    0.923600   4.0205   68.88 -0.2410 -0.0993  0.1417  1218.5156  0.135635 -458.997892 -458.989478 -458.988534 -459.031378  31.130 -1707.664715 -1717.494016 -1726.976932 -1592.281497
115137  gdb_115138                OCC1CNC(=N)C1=O       3.00111    1.303040    0.942710   5.6063   71.65 -0.2460 -0.0649  0.1810  1199.1294  0.137319 -455.167225 -455.158824 -455.157880 -455.200642  31.230 -1653.047586 -1662.884417 -1672.367333 -1537.260881
115138  gdb_115139                OCC1CNC(=O)C1=O       3.02290    1.292800    0.940350   5.1715   66.16 -0.2444 -0.0754  0.1690  1181.6101  0.125349 -475.069603 -475.061368 -475.060424 -475.103011  30.173 -1604.059841 -1613.112286 -1622.002206 -1495.005052
115139  gdb_115140                OCC1COC(=N)C1=O       3.08594    1.295590    0.945750   3.8982   67.58 -0.2681 -0.0815  0.1866  1179.8201  0.124852 -475.043349 -475.035180 -475.034236 -475.076704  29.919 -1587.585220 -1596.679080 -1605.569000 -1478.497173
115140  gdb_115141                OCC1COC(=O)C1=O       3.10647    1.285550    0.942520   3.9467   61.94 -0.2651 -0.0959  0.1692  1163.9154  0.112645 -494.940731 -494.932657 -494.931712 -494.974106  29.095 -1535.462440 -1543.727361 -1552.023657 -1433.124507
115141  gdb_115142                OCC1NCC(=O)C1=O       2.59697    1.393730    1.091520   5.3782   65.62 -0.2418 -0.0999  0.1419  1113.1216  0.123959 -475.032254 -475.023881 -475.022937 -475.065835  30.532 -1580.623007 -1589.588856 -1598.478776 -1471.676777
115142  gdb_115143                OCC1OCC(=O)C1=O       2.94527    1.255300    0.964760   2.5589   62.53 -0.2454 -0.1105  0.1350  1166.1638  0.110804 -494.907311 -494.898797 -494.897853 -494.941513  30.065 -1514.491089 -1522.479906 -1530.776830 -1412.672106
115143  gdb_115144                 CC1C(CO)CCC1=O       2.98649    1.100240    0.884880   3.1628   78.13 -0.2333 -0.0139  0.2194  1338.4579  0.182130 -424.258983 -424.249487 -424.248543 -424.293455  35.396 -2007.492280 -2020.197455 -2032.052355 -1866.241886
115144  gdb_115145                 CC1C(CO)CNC1=O       2.57325    1.271170    0.984340   3.0780   74.91 -0.2360  0.0375  0.2735  1241.5625  0.171840 -440.331407 -440.322110 -440.321166 -440.365490  34.538 -1904.334820 -1916.275689 -1927.537593 -1769.217700
115145  gdb_115146                 CC1C(CO)COC1=N       3.12005    1.124090    0.912060   3.6851   76.07 -0.2526  0.0303  0.2829  1300.3613  0.171678 -440.303445 -440.294241 -440.293296 -440.337517  34.131 -1886.788414 -1898.787641 -1910.048917 -1751.664391
115146  gdb_115147                 CC1C(CO)COC1=O       2.55054    1.299690    1.007640   3.9536   70.75 -0.2613  0.0159  0.2773  1211.5685  0.159432 -460.207846 -460.198820 -460.197876 -460.241734  33.182 -1839.070119 -1850.292490 -1860.961398 -1710.568199
115147  gdb_115148                 CC1C(CO)OCC1=O       2.51069    1.326540    1.021050   1.1617   70.85 -0.2521 -0.0311  0.2210  1200.2207  0.158492 -460.181504 -460.172476 -460.171532 -460.215479  33.417 -1822.540277 -1833.761393 -1844.430301 -1694.092950
115148  gdb_115149                 CCC1CCC(=O)C1C       2.94300    1.084940    0.879740   2.8213   85.20 -0.2316 -0.0129  0.2187  1405.1750  0.205494 -388.337930 -388.328163 -388.327219 -388.372717  36.715 -2193.365466 -2207.678318 -2220.719210 -2039.197800
115149  gdb_115150                 CCC1CCC(=O)C1O       2.84219    1.191020    0.949100   1.9093   78.48 -0.2377 -0.0277  0.2101  1301.0827  0.182142 -424.262494 -424.253025 -424.252081 -424.297437  35.237 -2009.695464 -2022.417581 -2034.272481 -1868.740627
115150  gdb_115151                 CCC1CCC(=O)N1C       2.70579    1.202500    0.929640   3.7900   83.18 -0.2319  0.0391  0.2709  1340.9121  0.194905 -404.409911 -404.400214 -404.399270 -404.444634  35.545 -2089.930020 -2103.397618 -2115.845514 -1942.099567
115151  gdb_115152                 CCC1CNC(=O)C1C       3.08194    1.096520    0.891120   3.7841   82.03 -0.2332  0.0360  0.2692  1372.0139  0.195204 -404.408675 -404.399074 -404.398130 -404.443155  35.850 -2089.154419 -2102.682258 -2115.130154 -1941.171481
115152  gdb_115153                 CCC1CNC(=O)C1O       3.25670    1.114920    0.906930   2.8802   75.41 -0.2380  0.0210  0.2590  1316.9442  0.171848 -440.333261 -440.323977 -440.323033 -440.367630  34.350 -1905.498222 -1917.447248 -1928.709152 -1770.560569
115153  gdb_115154                 CCC1CNC(=O)N1C       2.77032    1.229310    0.951760   3.9421   79.51 -0.2261  0.0678  0.2938  1301.8820  0.183896 -420.466383 -420.456807 -420.455863 -420.500973  34.885 -1976.762537 -1989.416883 -2001.271783 -1835.225999
115154  gdb_115155                 CCC1COC(=N)C1C       3.07247    1.106740    0.905210   3.2070   83.19 -0.2526  0.0314  0.2841  1367.5779  0.195029 -404.382490 -404.373020 -404.372075 -404.416826  35.463 -2072.723095 -2086.333138 -2098.780407 -1924.649797
115155  gdb_115156                 CCC1COC(=N)C1O       3.26946    1.119460    0.924290   2.0130   76.57 -0.2606  0.0168  0.2774  1311.9965  0.171573 -440.307880 -440.298686 -440.297742 -440.342071  34.084 -1889.571416 -1901.576918 -1912.838822 -1754.522067
115156  gdb_115157                 CCC1COC(=O)C1C       3.09763    1.107110    0.902640   4.4995   77.88 -0.2584  0.0153  0.2737  1346.7261  0.182897 -424.284677 -424.275343 -424.274399 -424.318957  34.507 -2023.615496 -2036.422327 -2048.277227 -1882.244621
115157  gdb_115158                 CCC1COC(=O)C1N       3.16407    1.112160    0.909600   3.5067   74.74 -0.2404  0.0072  0.2476  1320.3591  0.171987 -440.327255 -440.317958 -440.317014 -440.361661  34.081 -1901.729403 -1913.670272 -1924.932176 -1766.814968
115158  gdb_115159                 CCC1COC(=O)C1O       3.28820    1.118710    0.921660   3.3402   71.32 -0.2595  0.0004  0.2599  1292.1959  0.159350 -460.207687 -460.198610 -460.197666 -460.241850  33.180 -1838.970345 -1850.160713 -1860.829621 -1710.640990
115159  gdb_115160                 CCC1COC(=O)N1C       2.80567    1.231510    0.949440   5.0455   75.64 -0.2416  0.0615  0.3031  1287.6574  0.171246 -440.344820 -440.335289 -440.334345 -440.379965  33.718 -1912.751598 -1924.545630 -1935.807534 -1778.300893
115160  gdb_115161                 CCC1NCC(=O)C1O       2.42566    1.320290    1.046770   2.1939   74.58 -0.2324 -0.0323  0.2001  1225.2063  0.170900 -440.303254 -440.294086 -440.293142 -440.337253  34.450 -1886.668559 -1898.690377 -1909.952281 -1751.498728
115161  gdb_115162                 CCC1OCC(=O)C1C       3.07105    1.133600    0.919350   2.0441   78.83 -0.2371 -0.0229  0.2142  1331.5999  0.181472 -424.258987 -424.249482 -424.248538 -424.293441  35.127 -2007.494790 -2020.194317 -2032.049217 -1866.233101
115162  gdb_115163                 CCC1OCC(=O)C1O       2.47853    1.340500    1.061590   0.9361   71.17 -0.2590 -0.0387  0.2203  1196.6087  0.157966 -460.182956 -460.173862 -460.172918 -460.216973  33.610 -1823.451420 -1834.631121 -1845.300029 -1695.030448
115163  gdb_115164                 CCN1CCC(=O)C1C       2.75561    1.148340    0.965800   2.4548   82.49 -0.2082 -0.0174  0.1908  1334.6513  0.193340 -404.371014 -404.361226 -404.360282 -404.406852  36.069 -2065.521802 -2078.932297 -2091.380193 -1918.391022
115164  gdb_115165                 CN1C(CO)CCC1=O       2.71504    1.301130    0.926190   4.5385   76.61 -0.2310  0.0391  0.2701  1261.5304  0.171379 -440.331558 -440.322094 -440.321150 -440.366057  34.281 -1904.429574 -1916.265649 -1927.527553 -1769.573497
115165  gdb_115166                 CN1C(CO)CNC1=O       2.52298    1.405540    1.023400   4.3171   72.49 -0.2240  0.0631  0.2871  1183.8223  0.160457 -456.387185 -456.377802 -456.376858 -456.421681  33.603 -1790.731846 -1801.729569 -1812.398477 -1662.251261
115166  gdb_115167                 CN1C(CO)COC1=O       2.54627    1.423500    1.099830   6.3679   68.77 -0.2409  0.0510  0.2919  1136.1187  0.147931 -476.265327 -476.256140 -476.255195 -476.300025  32.233 -1726.535793 -1736.767954 -1746.843239 -1604.919528
115167  gdb_115168                 COC1CCC(=O)C1C       3.03641    1.150050    0.925390   3.2110   78.91 -0.2353 -0.0164  0.2189  1314.2739  0.181518 -424.254048 -424.244466 -424.243522 -424.288781  35.123 -2004.395523 -2017.046732 -2028.901632 -1863.308909
115168  gdb_115169                 COC1CCC(=O)C1O       2.21382    1.567270    1.157610   2.4238   71.54 -0.2456 -0.0260  0.2196  1129.6420  0.158278 -460.181640 -460.172610 -460.171665 -460.215495  33.421 -1822.625618 -1833.845479 -1844.513760 -1694.102990
115169  gdb_115170                 COC1CNC(=O)C1C       2.58113    1.342930    1.023850   4.6071   75.99 -0.2366  0.0385  0.2751  1225.0677  0.170870 -440.325955 -440.316493 -440.315549 -440.360476  34.349 -1900.913641 -1912.750971 -1924.012875 -1766.071370
115170  gdb_115171                 COC1CNC(=O)C1O       2.43656    1.513750    1.115300   3.4120   68.54 -0.2479  0.0226  0.2704  1121.6127  0.147944 -476.250035 -476.241197 -476.240253 -476.283603  32.599 -1716.939925 -1727.391087 -1737.466999 -1594.614576
115171  gdb_115172                 COC1COC(=N)C1C       2.52229    1.376530    1.053180   3.8850   76.96 -0.2522  0.0329  0.2851  1213.1874  0.170764 -440.299722 -440.290474 -440.289530 -440.333916  33.845 -1884.452198 -1896.423814 -1907.685718 -1749.404731
115172  gdb_115173                 COC1COC(=N)C1O       2.43239    1.523720    1.131230   2.3240   69.46 -0.2504  0.0181  0.2686  1117.4386  0.147575 -476.224107 -476.215350 -476.214405 -476.257610  32.315 -1700.669872 -1711.171862 -1721.247147 -1578.303734
115173  gdb_115174                 COC1COC(=O)C1C       2.55217    1.374120    1.050560   5.0374   71.84 -0.2610  0.0165  0.2775  1194.4987  0.158551 -460.202235 -460.193089 -460.192145 -460.236470  32.927 -1835.549166 -1846.696236 -1857.365144 -1707.264991
115174  gdb_115175                 COC1COC(=O)C1N       2.63732    1.408570    1.052890   3.9111   67.83 -0.2408  0.0090  0.2498  1156.4721  0.148211 -476.244703 -476.235776 -476.234832 -476.278639  32.314 -1713.594047 -1723.989361 -1734.065273 -1591.499621
115175  gdb_115176                 COC1COC(=O)C1O       2.46958    1.516950    1.127650   3.5734   64.50 -0.2606  0.0006  0.2612  1100.5585  0.135386 -496.124168 -496.115535 -496.114590 -496.157629  31.374 -1650.228188 -1659.919437 -1669.401726 -1534.573259
115176  gdb_115177                 COC1OCC(=O)C1C       2.48788    1.416120    1.082840   2.4317   71.75 -0.2435 -0.0213  0.2222  1174.8132  0.157799 -460.185953 -460.176690 -460.175745 -460.220275  33.354 -1825.332065 -1836.405716 -1847.073997 -1697.102483
115177  gdb_115178                 COC1OCC(=O)C1O       2.45792    1.457870    1.127780   3.3635   64.51 -0.2365 -0.0299  0.2066  1114.7891  0.134447 -496.105182 -496.096259 -496.095315 -496.139198  32.012 -1638.314302 -1647.823574 -1657.306490 -1523.007641
115178  gdb_115179                 NC1C(CO)COC1=O       2.55887    1.313430    1.021970   2.8865   67.13 -0.2454  0.0097  0.2551  1181.1330  0.148585 -476.250730 -476.241682 -476.240738 -476.284757  32.811 -1717.376044 -1727.695429 -1737.771341 -1595.338721
115179  gdb_115180                 OCC1CCC(=O)C1O       2.24193    1.517380    1.104670   3.1782   70.46 -0.2552 -0.0377  0.2175  1139.0775  0.159708 -460.190834 -460.182245 -460.181301 -460.224106  32.879 -1828.394936 -1839.891529 -1850.560437 -1699.506470
115180  gdb_115181                 OCC1CNC(=O)C1O       2.60244    1.315820    1.032620   2.7768   67.70 -0.2522  0.0244  0.2766  1170.1767  0.148621 -476.258495 -476.249646 -476.248702 -476.292167  32.867 -1722.248651 -1732.692911 -1742.768823 -1599.988563
115181  gdb_115182                 OCC1COC(=N)C1O       2.55198    1.343110    1.056570   1.7360   68.59 -0.2686  0.0189  0.2875  1161.1203  0.148234 -476.232575 -476.223806 -476.222862 -476.266182  32.591 -1705.983618 -1716.478078 -1726.553990 -1583.682741
115182  gdb_115183                 OCC1COC(=O)C1O       2.59055    1.339530    1.052000   2.6134   63.67 -0.2735  0.0014  0.2749  1143.8003  0.136021 -496.132887 -496.124243 -496.123298 -496.166436  31.661 -1655.699439 -1665.383786 -1674.866074 -1540.099731
115183  gdb_115184                 OCC1NCC(=O)C1O       2.46396    1.356620    1.066800   3.3137   67.37 -0.2457 -0.0408  0.2050  1152.8777  0.148077 -476.226998 -476.218331 -476.217386 -476.260511  32.578 -1702.484000 -1713.042467 -1723.117751 -1580.124138
115184  gdb_115185                 OCC1OCC(=O)C1O       2.52711    1.367230    1.072100   1.8987   64.01 -0.2636 -0.0474  0.2162  1131.5308  0.134910 -496.104344 -496.095673 -496.094728 -496.137954  31.980 -1637.788450 -1647.455854 -1656.938142 -1522.227020
115185  gdb_115186                CCC1CCC(=O)C=C1       4.07080    0.928410    0.793670   3.8577   86.86 -0.2342 -0.0466  0.1876  1473.5380  0.183333 -387.138559 -387.129649 -387.128705 -387.172432  33.833 -2068.600989 -2081.674511 -2093.529411 -1927.230741
115186  gdb_115187                CCC1CNC(=O)C=C1       3.15077    1.094390    0.977820   4.1646   82.00 -0.2386 -0.0319  0.2067  1297.1991  0.172866 -403.202637 -403.193907 -403.192963 -403.236298  33.041 -1960.206339 -1972.503633 -1983.765537 -1825.080434
115187  gdb_115188                CCC1COC(=O)C=C1       4.42701    0.949030    0.815760   5.1619   79.04 -0.2613 -0.0453  0.2160  1409.3729  0.159967 -423.076904 -423.068292 -423.067348 -423.110526  32.046 -1893.578689 -1905.061476 -1915.730384 -1765.165874
115188  gdb_115189                CCC1NCC(=O)C=C1       4.14040    0.973430    0.823920   4.0823   83.89 -0.2258 -0.0479  0.1780  1411.3006  0.171837 -403.175201 -403.166418 -403.165474 -403.208912  33.204 -1942.990002 -1955.254038 -1966.515942 -1807.895472
115189  gdb_115190                CCC1OCC(=O)C=C1       4.18132    1.004060    0.844910   3.4310   80.06 -0.2342 -0.0564  0.1778  1369.6026  0.158919 -423.055535 -423.046815 -423.045871 -423.089266  32.450 -1880.169449 -1891.584465 -1902.253373 -1751.825033
115190  gdb_115191                CCN1CCC(=O)C=C1       4.05901    0.980860    0.868790   5.7038   86.34 -0.2057 -0.0235  0.1822  1378.1812  0.172279 -403.189998 -403.181212 -403.180267 -403.223843  32.963 -1952.275253 -1964.537406 -1975.798683 -1817.264809
115191  gdb_115192                COC1CCC(=O)C=C1       4.31001    0.961430    0.822620   3.6908   80.19 -0.2391 -0.0518  0.1873  1389.7580  0.159270 -423.052332 -423.043624 -423.042680 -423.086094  32.266 -1878.159537 -1889.582084 -1900.250992 -1749.834574
115192  gdb_115193                COC1CNC(=O)C=C1       4.57408    0.973240    0.833140   3.9417   75.95 -0.2428 -0.0365  0.2063  1357.1249  0.148560 -439.115916 -439.107309 -439.106365 -439.149519  31.661 -1769.454898 -1780.051643 -1790.127555 -1647.407535
115193  gdb_115194                COC1COC(=N)C=C1       4.65683    0.988480    0.847490   3.3450   78.76 -0.2525 -0.0361  0.2163  1347.9577  0.148196 -439.089730 -439.081194 -439.080250 -439.123327  31.368 -1753.022948 -1763.664245 -1773.740157 -1630.971820
115194  gdb_115195                COC1COC(=O)C=C1       4.66760    0.985410    0.847250   4.8896   72.34 -0.2660 -0.0512  0.2148  1326.1960  0.135863 -458.988679 -458.980246 -458.979301 -459.022261  30.512 -1701.883474 -1711.700852 -1721.183141 -1586.560498
115195  gdb_115196                COC1OCC(=O)C=C1       4.46117    1.039110    0.871320   3.0709   72.68 -0.2397 -0.0623  0.1773  1291.9712  0.135112 -458.973163 -458.964699 -458.963755 -459.006715  30.733 -1692.147044 -1701.944970 -1711.427886 -1576.805243
115196  gdb_115197                OCC1CCC(=O)C=C1       4.09275    0.948080    0.804610   4.4319   79.50 -0.2337 -0.0453  0.1884  1395.3822  0.159947 -423.060896 -423.052235 -423.051291 -423.094471  32.511 -1883.533524 -1894.985564 -1905.654472 -1755.091217
115197  gdb_115198                OCC1CNC(=O)C=C1       3.16536    1.109940    0.986080   2.7129   74.49 -0.2437 -0.0401  0.2036  1232.3236  0.149565 -439.123771 -439.115299 -439.114355 -439.157189  31.746 -1774.383981 -1785.065440 -1795.141352 -1652.220529
115198  gdb_115199                OCC1COC(=N)C=C1       4.47194    0.969360    0.825570   4.5217   78.21 -0.2455 -0.0293  0.2162  1355.6912  0.148837 -439.098469 -439.089999 -439.089054 -439.131838  31.600 -1758.506749 -1769.189462 -1779.264746 -1636.312549
115199  gdb_115200                OCC1COC(=O)C=C1       4.48460    0.967630    0.825030   5.8069   71.82 -0.2614 -0.0443  0.2171  1333.5161  0.136544 -458.997930 -458.989573 -458.988629 -459.031257  30.723 -1707.688560 -1717.553629 -1727.036545 -1592.205569
115200  gdb_115201                OCC1NCC(=O)C=C1       3.48769    1.091290    0.982320   3.5699   75.94 -0.2391 -0.0548  0.1843  1232.4584  0.149041 -439.099650 -439.091421 -439.090476 -439.132801  31.198 -1759.247837 -1770.081780 -1780.157064 -1636.916840
115201  gdb_115202                OCC1OCC(=O)C=C1       4.21400    1.018060    0.853630   1.8671   72.53 -0.2431 -0.0642  0.1789  1298.4403  0.135931 -458.977701 -458.969415 -458.968471 -459.011003  30.823 -1694.994680 -1704.904302 -1714.387218 -1579.496001
115202  gdb_115203                 CCC1CCC(=N)OC1       3.87175    0.947740    0.802770   3.4062   84.36 -0.2527  0.0238  0.2765  1478.3331  0.195745 -404.379648 -404.370471 -404.369527 -404.413879  34.604 -2070.939715 -2084.733618 -2097.181514 -1922.800528
115203  gdb_115204                 CCC1CCC(=O)CC1       3.67180    0.920010    0.787470   3.1032   86.08 -0.2326 -0.0092  0.2234  1513.6336  0.206739 -388.341634 -388.332306 -388.331362 -388.375968  35.532 -2195.689759 -2210.278088 -2223.318980 -2041.237831
115204  gdb_115205                 CCC1CCC(=O)CO1       3.78697    0.982220    0.824060   2.9022   79.47 -0.2307 -0.0202  0.2105  1426.8084  0.182289 -424.259879 -424.250711 -424.249767 -424.294107  34.230 -2008.054528 -2020.965526 -2032.820426 -1866.651022
115205  gdb_115206                 CCC1CCC(=O)NC1       3.87739    0.924740    0.786080   4.0490   83.05 -0.2333  0.0345  0.2677  1493.8441  0.196247 -404.409479 -404.400241 -404.399297 -404.443755  34.799 -2089.658936 -2103.414561 -2115.862457 -1941.547987
115206  gdb_115207                 CCC1CCC(=O)OC1       3.88480    0.940870    0.797910   4.6976   79.18 -0.2560  0.0149  0.2709  1462.6365  0.183378 -424.280959 -424.271833 -424.270889 -424.315314  33.812 -2021.282418 -2034.219771 -2046.074671 -1879.958606
115207  gdb_115208                 CCC1CNC(=O)CN1       3.96864    0.953990    0.808420   3.8267   79.57 -0.2147  0.0329  0.2475  1443.7499  0.184782 -420.448349 -420.439193 -420.438249 -420.482505  34.304 -1965.446039 -1978.363940 -1990.218840 -1823.637163
115208  gdb_115209                 CCC1CNC(=O)CO1       4.00600    0.988750    0.831170   3.7696   76.28 -0.2348  0.0295  0.2643  1398.3418  0.171945 -440.329094 -440.320080 -440.319136 -440.363115  33.437 -1902.883392 -1915.001846 -1926.263750 -1767.727366
115209  gdb_115210                 CCC1CNC(=O)NC1       4.09342    0.938050    0.798700   4.4068   79.40 -0.2337  0.0600  0.2937  1456.5655  0.185094 -420.468784 -420.459506 -420.458562 -420.503130  34.492 -1978.269186 -1991.110530 -2002.965430 -1836.579536
115210  gdb_115211                 CCC1CNC(=O)OC1       4.07125    0.956540    0.815230   5.4911   75.81 -0.2487  0.0578  0.3065  1422.6184  0.172494 -440.342890 -440.333801 -440.332857 -440.377325  33.203 -1911.540506 -1923.611897 -1934.873801 -1776.644269
115211  gdb_115212                 CCC1COC(=N)CN1       4.07922    0.964900    0.818850   3.0710   81.17 -0.2289  0.0209  0.2498  1436.1993  0.184259 -420.418296 -420.409174 -420.408230 -420.452502  34.071 -1946.587511 -1959.526747 -1971.381647 -1804.810010
115212  gdb_115213                 CCC1COC(=N)CO1       4.12884    0.997400    0.839720   3.0599   77.74 -0.2538  0.0187  0.2725  1393.5715  0.171437 -440.298825 -440.289844 -440.288900 -440.332921  33.213 -1883.889322 -1896.028484 -1907.290388 -1748.780359
115213  gdb_115214                 CCC1COC(=N)OC1       4.23266    0.960610    0.819010   5.1245   77.64 -0.2415  0.0459  0.2874  1423.1312  0.171828 -440.305074 -440.296034 -440.295090 -440.339587  33.024 -1887.810626 -1899.912764 -1911.174668 -1752.963334
115214  gdb_115215                 CCC1COC(=O)CN1       4.05179    0.961380    0.817660   4.1456   75.77 -0.2275  0.0129  0.2404  1416.6074  0.171953 -440.319635 -440.310609 -440.309665 -440.353826  33.255 -1896.947784 -1909.058708 -1920.320612 -1761.898435
115215  gdb_115216                 CCC1COC(=O)CO1       4.08554    0.996270    0.841260   3.9652   72.51 -0.2526  0.0085  0.2611  1371.3060  0.159152 -460.200348 -460.191473 -460.190529 -460.234388  32.358 -1834.365057 -1845.682182 -1856.351090 -1705.958518
115216  gdb_115217                 CCC1COC(=O)OC1       4.19107    0.960910    0.823210   6.1052   72.38 -0.2770  0.0423  0.3193  1397.9715  0.159823 -460.213872 -460.204986 -460.204042 -460.248280  31.947 -1842.851488 -1854.161711 -1864.830619 -1714.675873
115217  gdb_115218                 CCC1OCC(=O)CO1       4.03941    1.016120    0.850550   2.1556   72.33 -0.2377 -0.0316  0.2061  1360.1268  0.158092 -460.182252 -460.173296 -460.172352 -460.216453  32.734 -1823.009654 -1834.275950 -1844.944858 -1694.704144
115218  gdb_115219                 CCN1CCC(=O)CC1       3.85440    0.963070    0.824670   3.0526   83.79 -0.2235 -0.0111  0.2124  1443.6408  0.195011 -404.375611 -404.366413 -404.365469 -404.409938  34.582 -2068.406461 -2082.187186 -2094.635082 -1920.327515
115219  gdb_115220                 COC1CCC(=N)OC1       4.09294    0.977170    0.832110   3.0859   77.64 -0.2546  0.0190  0.2736  1396.1000  0.171741 -440.293349 -440.284339 -440.283395 -440.327641  33.038 -1880.453083 -1892.574047 -1903.835951 -1745.467112
115220  gdb_115221                 COC1CCC(=O)CC1       3.84964    0.953580    0.816650   3.1416   79.39 -0.2370 -0.0136  0.2234  1428.4050  0.182739 -424.257010 -424.247865 -424.246920 -424.291348  33.947 -2006.254205 -2019.179635 -2031.033907 -1864.919725
115221  gdb_115222                 COC1CCC(=O)CO1       3.98854    1.020060    0.854440   2.7454   72.67 -0.2352 -0.0239  0.2113  1342.7252  0.158623 -460.179779 -460.170916 -460.169972 -460.213724  32.454 -1821.457824 -1832.782479 -1843.451387 -1692.991672
115222  gdb_115223                 COC1CCC(=O)NC1       4.07610    0.955140    0.815220   3.7182   76.40 -0.2379  0.0298  0.2678  1409.7995  0.172182 -440.323846 -440.314773 -440.313829 -440.358198  33.251 -1899.590225 -1911.671656 -1922.933560 -1764.641904
115223  gdb_115224                 COC1CCC(=O)OC1       4.09752    0.969310    0.827060   4.0959   72.51 -0.2610  0.0093  0.2704  1380.6504  0.159293 -460.194386 -460.185390 -460.184445 -460.228963  32.277 -1830.623848 -1841.865044 -1852.533325 -1702.554281
115224  gdb_115225                 COC1CNC(=O)CO1       4.23972    1.026500    0.862310   3.1857   69.54 -0.2394  0.0256  0.2650  1314.6530  0.148226 -476.248509 -476.239754 -476.238810 -476.282346  31.701 -1715.982346 -1726.485592 -1736.561504 -1593.825797
115225  gdb_115226                 COC1CNC(=O)NC1       4.31479    0.969810    0.828890   3.9439   72.75 -0.2377  0.0609  0.2987  1373.0979  0.161085 -456.382455 -456.373342 -456.372398 -456.416858  32.942 -1787.763728 -1798.930879 -1809.599787 -1659.224785
115226  gdb_115227                 COC1CNC(=O)OC1       4.31711    0.987140    0.845780   4.7738   69.18 -0.2532  0.0564  0.3096  1340.3603  0.148571 -476.255512 -476.246643 -476.245699 -476.289831  31.599 -1720.376792 -1730.808501 -1740.884414 -1598.522702
115227  gdb_115228                 COC1COC(=N)CO1       4.35623    1.036440    0.871600   2.6999   70.95 -0.2590  0.0149  0.2739  1310.6801  0.147691 -476.217420 -476.208691 -476.207747 -476.251337  31.486 -1696.473719 -1706.993280 -1717.069192 -1574.367370
115228  gdb_115229                 COC1COC(=N)OC1       4.47971    0.991950    0.849010   4.4833   70.91 -0.2479  0.0425  0.2904  1342.1971  0.147738 -476.216824 -476.207910 -476.206965 -476.251496  31.503 -1696.099724 -1706.503195 -1716.578480 -1574.467144
115229  gdb_115230                 COC1COC(=O)CO1       4.32620    1.033900    0.872030   3.8457   65.79 -0.2577  0.0040  0.2617  1289.5249  0.135356 -496.118552 -496.109911 -496.108967 -496.152472  30.650 -1646.704098 -1656.390327 -1665.873243 -1531.337196
115230  gdb_115231                 COC1COC(=O)OC1       4.43368    0.991140    0.853040   5.6120   65.76 -0.2785  0.0389  0.3174  1318.1912  0.135709 -496.125073 -496.116308 -496.115364 -496.159728  30.434 -1650.796084 -1660.404502 -1669.887418 -1535.890401
115231  gdb_115232                 OCC1CCC(=N)OC1       3.92000    0.964840    0.812210   4.1998   77.20 -0.2520  0.0241  0.2761  1403.4342  0.172330 -440.301350 -440.292427 -440.291483 -440.335274  33.297 -1885.473782 -1897.649339 -1908.911243 -1750.256888
115232  gdb_115233                 C1CC(=O)CCC1CO       3.71729    0.934280    0.795800   3.6356   78.92 -0.2323 -0.0087  0.2236  1439.0446  0.183290 -424.263559 -424.254462 -424.253518 -424.297624  34.257 -2010.363761 -2023.319312 -2035.174212 -1868.857971
115233  gdb_115234                 OCC1CCC(=O)CN1       3.73014    0.976870    0.820440   1.2026   75.71 -0.2260 -0.0240  0.2019  1383.9248  0.172617 -440.303545 -440.294865 -440.293921 -440.337181  33.027 -1886.851165 -1899.179206 -1910.441110 -1751.453548
115234  gdb_115235                 OCC1CCC(=O)CO1       3.82587    0.996130    0.830110   1.6316   72.04 -0.2399 -0.0273  0.2126  1356.2762  0.159438 -460.182260 -460.173574 -460.172629 -460.215944  32.538 -1823.014674 -1834.450398 -1845.118678 -1694.384742
115235  gdb_115236                 OCC1CCC(=O)NC1       3.93821    0.939210    0.793950   4.8387   75.95 -0.2326  0.0349  0.2675  1420.1268  0.172839 -440.331394 -440.322405 -440.321461 -440.365384  33.502 -1904.326663 -1916.460804 -1927.722708 -1769.151184
115236  gdb_115237                 OCC1CCC(=O)OC1       3.94393    0.957610    0.806740   5.6806   72.08 -0.2555  0.0151  0.2707  1388.1820  0.159970 -460.202528 -460.193660 -460.192716 -460.236561  32.501 -1835.733026 -1847.054544 -1857.723452 -1707.322095
115237  gdb_115238                 OCC1CNC(=O)CN1       4.00199    0.977210    0.818930   2.5986   72.39 -0.2289  0.0242  0.2530  1363.3955  0.162086 -456.371645 -456.363061 -456.362116 -456.405183  32.315 -1780.980356 -1792.479458 -1803.147739 -1651.898617
115238  gdb_115239                 OCC1CNC(=O)CO1       4.07242    1.002230    0.836260   2.5456   68.98 -0.2436  0.0224  0.2660  1328.4635  0.149003 -476.250758 -476.242192 -476.241248 -476.284307  31.771 -1717.393614 -1728.015459 -1738.091371 -1595.056342
115239  gdb_115240               C1C(CNC(=O)N1)CO       4.16233    0.953180    0.806660   5.3178   72.35 -0.2334  0.0592  0.2925  1382.8703  0.161589 -456.389948 -456.380893 -456.379948 -456.424043  33.235 -1792.465653 -1803.669199 -1814.337479 -1663.733437
115240  gdb_115241                 OCC1CNC(=O)OC1       4.15028    0.973670    0.823220   6.5464   68.79 -0.2491  0.0553  0.3044  1348.9525  0.149072 -476.263656 -476.254827 -476.253882 -476.297771  31.878 -1725.487225 -1735.944035 -1746.019320 -1603.505123
115241  gdb_115242                 OCC1COC(=N)CN1       4.10068    0.987440    0.829820   1.6933   73.88 -0.2463  0.0122  0.2585  1356.2978  0.161580 -456.340898 -456.332367 -456.331423 -456.374433  32.085 -1761.686337 -1773.218697 -1783.887605 -1632.602715
115242  gdb_115243                 OCC1COC(=N)CO1       4.18325    1.010670    0.845630   1.6653   70.33 -0.2627  0.0115  0.2742  1323.4878  0.148489 -476.220004 -476.211475 -476.210531 -476.253598  31.563 -1698.095202 -1708.740265 -1718.816177 -1575.786168
115243  gdb_115244                 OCC1COC(=N)OC1       4.30308    0.977660    0.827780   6.0914   70.60 -0.2419  0.0453  0.2872  1349.0892  0.148335 -476.225465 -476.216671 -476.215726 -476.259679  31.733 -1701.522029 -1712.000802 -1722.076086 -1579.602050
115244  gdb_115245                 OCC1COC(=O)CN1       4.08825    0.982810    0.827570   2.4646   68.61 -0.2431  0.0041  0.2472  1337.9028  0.149197 -476.241932 -476.233466 -476.232522 -476.275506  31.319 -1711.855220 -1722.539815 -1732.615727 -1589.533635
115245  gdb_115246                 OCC1COC(=O)CO1       4.15964    1.007830    0.845390   2.3436   65.23 -0.2624  0.0014  0.2637  1303.0863  0.136155 -496.121205 -496.112767 -496.111823 -496.154781  30.730 -1648.368879 -1658.182492 -1667.665408 -1532.786114
115246  gdb_115247               C1C(COC(=O)O1)CO       4.27223    0.977930    0.831490   6.9453   65.40 -0.2771  0.0416  0.3187  1324.4823  0.136348 -496.134262 -496.125629 -496.124685 -496.168362  30.645 -1656.562264 -1666.253513 -1675.736429 -1541.308314
115247  gdb_115248               C1C(=O)COC(O1)CO       3.80635    1.070870    0.938540   2.3831   64.95 -0.2454 -0.0383  0.2072  1237.3903  0.134927 -496.101031 -496.092455 -496.091511 -496.134853  31.141 -1635.709513 -1645.436530 -1654.919446 -1520.281115
115248  gdb_115249                CCC1CCC(=C1)C#C       3.31521    0.916010    0.748070   0.8302   96.28 -0.2231 -0.0148  0.2083  1559.3212  0.181986 -349.950270 -349.940818 -349.939874 -349.984691  35.671 -2087.123799 -2099.857840 -2111.712740 -1946.353450
115249  gdb_115250                CCC1CCC(=C1)C#N       3.28478    0.921080    0.749800   4.7022   89.30 -0.2580 -0.0391  0.2188  1527.5409  0.171893 -366.056516 -366.047447 -366.046502 -366.090788  33.452 -2005.189949 -2017.275145 -2028.536422 -1870.703475
115250  gdb_115251                CCC1CNC(=N1)C#N       3.41197    0.991030    0.800760   4.8048   80.76 -0.2453 -0.0474  0.1979  1418.5836  0.148882 -398.158385 -398.149552 -398.148608 -398.192387  32.061 -1771.905321 -1782.360248 -1792.436160 -1650.004168
115251  gdb_115252                CCC1COC(=N1)C#C       3.43301    1.008570    0.818910   1.1829   82.94 -0.2457 -0.0296  0.2160  1409.9323  0.146785 -401.935021 -401.925966 -401.925022 -401.969530  32.807 -1792.617510 -1802.933758 -1813.009670 -1671.394694
115252  gdb_115253                CCC1COC(=N1)C#N       3.41716    1.012200    0.820730   4.9727   76.70 -0.2737 -0.0561  0.2176  1381.3171  0.136396 -418.035098 -418.026384 -418.025440 -418.069390  30.872 -1706.812557 -1716.453606 -1725.936522 -1591.830946
115253  gdb_115254                CCC1OCC(=C1)C#C       5.08640    0.846010    0.767390   1.0969   89.35 -0.2298 -0.0253  0.2045  1509.0688  0.157621 -385.871456 -385.862130 -385.861186 -385.906037  34.184 -1901.334072 -1912.369446 -1923.038354 -1773.779063
115254  gdb_115255                CCC1OCC(=C1)C#N       5.04885    0.848150    0.767480   3.4841   82.70 -0.2555 -0.0509  0.2046  1478.5435  0.147440 -401.975686 -401.966729 -401.965785 -402.010145  32.010 -1818.135164 -1828.512908 -1838.588820 -1696.880972
115255  gdb_115256                COC1CCC(=C1)C#C       3.67531    0.926040    0.769010   0.9607   89.43 -0.2313 -0.0217  0.2096  1483.6730  0.158043 -385.864676 -385.855430 -385.854486 -385.899122  34.005 -1897.079561 -1908.165135 -1918.834043 -1769.439838
115256  gdb_115257                COC1CCC(=C1)C#N       3.66164    0.927930    0.769490   4.1989   82.58 -0.2648 -0.0461  0.2186  1454.1251  0.147914 -401.970004 -401.961145 -401.960201 -402.004224  31.828 -1814.569658 -1825.008898 -1835.084810 -1693.165492
115257  gdb_115258                COC1OCC(=C1)C#C       4.97148    0.898610    0.817950   0.5258   81.70 -0.2452 -0.0323  0.2128  1403.8026  0.134229 -421.792737 -421.783811 -421.782867 -421.826746  32.299 -1715.603958 -1725.112602 -1734.595518 -1600.804952
115258  gdb_115259                COC1OCC(=C1)C#N       4.91497    0.902700    0.820150   3.6559   75.04 -0.2784 -0.0580  0.2203  1372.1430  0.123998 -437.896048 -437.887477 -437.886533 -437.929923  30.178 -1631.828369 -1640.670599 -1649.560519 -1523.322651
115259  gdb_115260                OCC1CCC(=C1)C#C       3.34243    0.931470    0.757360   1.8273   88.82 -0.2225 -0.0135  0.2090  1486.0137  0.158545 -385.871784 -385.862555 -385.861610 -385.906021  34.376 -1901.539895 -1912.636137 -1923.304417 -1773.769023
115260  gdb_115261                OCC1CCC(=C1)C#N       3.30177    0.940090    0.760770   5.4176   81.92 -0.2576 -0.0379  0.2197  1451.9108  0.148448 -401.978083 -401.969239 -401.968295 -402.012159  32.149 -1819.639303 -1830.087955 -1840.163867 -1698.144776
115261  gdb_115262                OCC1CNC(=N1)C#N       3.36546    1.024170    0.816880   4.4376   73.35 -0.2518 -0.0565  0.1952  1337.0075  0.125929 -434.081091 -434.072713 -434.071769 -434.114637  30.380 -1587.069407 -1596.032118 -1604.922038 -1477.997048
115262  gdb_115263                OCC1COC(=N1)C#C       3.38404    1.044920    0.837940   2.0325   75.50 -0.2512 -0.0396  0.2117  1326.1441  0.123890 -437.858129 -437.849565 -437.848621 -437.892062  31.039 -1608.033856 -1616.880477 -1625.770397 -1499.564532
115263  gdb_115264                OCC1COC(=N1)C#N       3.40695    1.038070    0.834420   3.8422   69.37 -0.2744 -0.0658  0.2086  1304.7792  0.113369 -453.957100 -453.948845 -453.947901 -453.990840  29.208 -1521.534877 -1529.686219 -1537.983143 -1419.321819
115264  gdb_115265                OCC1OCC(=C1)C#C       5.11449    0.859130    0.782800   2.2726   81.39 -0.2354 -0.0334  0.2020  1425.6030  0.134809 -421.793734 -421.784909 -421.783965 -421.827725  32.433 -1716.229585 -1725.801607 -1735.284523 -1601.419283
115265  gdb_115266                OCC1OCC(=C1)C#N       5.08946    0.859690    0.781260   1.7143   74.97 -0.2592 -0.0593  0.1999  1397.6377  0.124536 -437.897090 -437.888612 -437.887668 -437.930970  30.323 -1632.482234 -1641.382821 -1650.272741 -1523.979653
115266  gdb_115267                CC1(C)CC(CO)CO1       3.46970    0.913270    0.886030   2.6108   81.84 -0.2374  0.0729  0.3103  1456.1982  0.204476 -425.439699 -425.429540 -425.428596 -425.475517  37.964 -2120.550576 -2134.616818 -2147.657710 -1966.773848
115267  gdb_115268                CC1(C)CCC(CO)C1       3.29455    0.888660    0.854310   1.2568   88.65 -0.2617  0.0791  0.3409  1524.9285  0.228830 -389.512127 -389.501895 -389.500951 -389.547638  39.255 -2302.333031 -2318.131198 -2332.358082 -2135.248720
115268  gdb_115269                CC1(C)CCC(CO)O1       2.63773    1.126300    0.990920   2.7442   81.64 -0.2433  0.0730  0.3163  1342.4734  0.204958 -425.447124 -425.437237 -425.436292 -425.482161  37.658 -2125.209831 -2139.446755 -2152.487019 -1970.943018
115269  gdb_115270                CC1(C)COC(CO)C1       3.44641    0.963820    0.927850   2.7764   81.21 -0.2449  0.0694  0.3143  1403.2709  0.205328 -425.440040 -425.430217 -425.429272 -425.474696  37.366 -2120.764557 -2135.041642 -2148.081906 -1966.258663
115270  gdb_115271                CC1(C)COC(CO)O1       2.86144    1.231550    1.156700   2.2183   74.62 -0.2479  0.0784  0.3263  1197.3019  0.181197 -461.372895 -461.363362 -461.362418 -461.407019  35.882 -1942.297232 -1954.978562 -1966.833462 -1800.572442
115271  gdb_115272                CC1(C)OCC(CO)O1       2.73979    1.222100    1.069010   1.8149   74.32 -0.2510  0.0759  0.3269  1238.0834  0.180981 -461.374809 -461.365204 -461.364260 -461.409352  36.045 -1943.498284 -1956.134433 -1967.989333 -1802.036421
115272  gdb_115273                CC1(O)CCC(CO)C1       3.41324    0.932560    0.889310   2.0212   81.44 -0.2581  0.0654  0.3235  1431.9836  0.205203 -425.442079 -425.432115 -425.431171 -425.476948  38.178 -2122.044048 -2136.232654 -2149.273546 -1967.671814
115273  gdb_115274                CC1(O)COC(CO)C1       3.51158    0.953900    0.924380   2.7382   74.29 -0.2520  0.0619  0.3140  1362.4872  0.181799 -461.365773 -461.356228 -461.355284 -461.400323  36.210 -1937.828113 -1950.501912 -1962.356812 -1796.370642
115274  gdb_115275                CCC1CC(C)(C)CO1       3.42957    0.942100    0.909170   1.4577   88.83 -0.2388  0.0753  0.3141  1487.5160  0.228246 -389.516519 -389.506222 -389.505278 -389.551745  39.077 -2305.089051 -2320.846429 -2335.073313 -2137.825899
115275  gdb_115276                CCC1CC(C)(O)CO1       3.33095    1.031100    0.985640   1.8825   82.01 -0.2390  0.0636  0.3026  1368.5953  0.204352 -425.444219 -425.434119 -425.433174 -425.479167  38.039 -2123.386917 -2137.490182 -2150.530446 -1969.064256
115276  gdb_115277                CCC1CCC(C)(C)C1       3.22581    0.882500    0.848510   0.0761   95.77 -0.2937  0.0792  0.3729  1597.0372  0.252122 -353.591049 -353.580552 -353.579608 -353.626898  40.575 -2488.190529 -2505.600139 -2521.013015 -2308.203378
115277  gdb_115278                CCC1CCC(C)(C)O1       2.63733    1.090680    0.966880   1.2872   89.12 -0.2370  0.0801  0.3171  1424.3900  0.227842 -389.524318 -389.513992 -389.513048 -389.559752  39.326 -2309.982993 -2325.722174 -2339.949058 -2142.850364
115278  gdb_115279                CCC1CCC(C)(O)C1       3.35594    0.923600    0.881670   1.2843   88.81 -0.2590  0.0689  0.3279  1507.5719  0.228613 -389.520941 -389.510750 -389.509806 -389.556386  39.426 -2307.863895 -2323.687790 -2337.914674 -2140.738168
115279  gdb_115280                CCC1COC(C)(C)C1       3.40532    0.906350    0.879840   1.4948   88.89 -0.2374  0.0801  0.3176  1526.4026  0.227957 -389.518694 -389.508345 -389.507401 -389.554103  39.250 -2306.453883 -2322.178631 -2336.405515 -2139.305565
115280  gdb_115281                CCC1COC(C)(C)O1       2.73041    1.185010    1.045820   0.7690   81.69 -0.2471  0.0823  0.3294  1313.5681  0.203870 -425.452029 -425.441949 -425.441005 -425.487177  37.767 -2128.287762 -2142.403577 -2155.444469 -1974.090603
115281  gdb_115282                CCC1OCC(C)(C)O1       3.42734    1.010110    0.964670   1.0399   81.95 -0.2435  0.0817  0.3252  1397.6015  0.203924 -425.450582 -425.440425 -425.439480 -425.485941  37.755 -2127.379757 -2141.447254 -2154.487518 -1973.315002
115282  gdb_115283                COC1CC(C)(C)CO1       3.37223    1.028990    0.980990   0.6203   81.90 -0.2587  0.0803  0.3390  1369.4995  0.204870 -425.441166 -425.431258 -425.430314 -425.476033  37.145 -2121.471132 -2135.694879 -2148.735771 -1967.097643
115283  gdb_115284                COC1CC(C)(O)CO1       3.48604    1.031380    0.981600   1.4351   74.84 -0.2552  0.0675  0.3227  1322.6183  0.181159 -461.367038 -461.357387 -461.356443 -461.401610  36.054 -1938.621912 -1951.229195 -1963.084095 -1797.178246
115284  gdb_115285                COC1CCC(C)(C)C1       3.07296    1.047330    0.986770   1.0652   89.01 -0.2453  0.0783  0.3236  1394.4977  0.228378 -389.507416 -389.497251 -389.496307 -389.542090  38.954 -2299.376836 -2315.217046 -2329.443930 -2131.767300
115285  gdb_115286                COC1CCC(C)(C)O1       2.64108    1.252110    1.091450   0.6172   81.80 -0.2548  0.0814  0.3362  1268.4239  0.204514 -425.448296 -425.438330 -425.437386 -425.482895  37.465 -2125.945271 -2140.132622 -2153.173514 -1971.403610
115286  gdb_115287                COC1CCC(C)(O)C1       3.44496    0.955890    0.911350   2.2067   82.34 -0.2434  0.0676  0.3109  1431.1990  0.204538 -425.435881 -425.425910 -425.424966 -425.470964  37.856 -2118.154747 -2132.338960 -2145.379852 -1963.916800
115287  gdb_115288                COC1COC(C)(C)C1       3.19929    1.082070    1.022230   1.5477   82.30 -0.2414  0.0817  0.3232  1329.2129  0.204132 -425.433600 -425.423531 -425.422587 -425.468675  37.537 -2116.723399 -2130.846116 -2143.887009 -1962.480432
115288  gdb_115289               CC1=C(C)C(CO)CC1       2.57915    1.210050    0.869770   1.2416   89.87 -0.2130  0.0403  0.2534  1397.4468  0.204871 -388.315857 -388.305543 -388.304599 -388.351012  38.028 -2179.514460 -2193.484065 -2206.524957 -2025.577717
115289  gdb_115290               CC1=C(C)C(CO)OC1       2.71993    1.184650    0.893820   3.0907   82.33 -0.2254  0.0209  0.2463  1352.9961  0.181196 -424.241034 -424.231083 -424.230139 -424.275996  36.104 -1996.229121 -2008.648779 -2020.503679 -1855.286207
115290  gdb_115291                 CCC1CCC(C)=C1C       2.71702    1.104000    0.828780   0.1892   96.99 -0.2144  0.0389  0.2533  1508.9730  0.228367 -352.394386 -352.383909 -352.382965 -352.429537  39.246 -2365.125347 -2380.770401 -2394.997285 -2198.071156
115291  gdb_115292                 CCC1OCC(C)=C1C       2.72725    1.159630    0.875930   1.7938   90.16 -0.2188  0.0291  0.2479  1428.5530  0.204013 -388.318005 -388.307583 -388.306639 -388.353456  37.843 -2180.862349 -2194.764183 -2207.805075 -2027.111349
115292  gdb_115293                 COC1CCC(C)=C1C       2.70702    1.196550    0.876390   1.0852   90.57 -0.2212  0.0326  0.2538  1407.8924  0.204256 -388.309635 -388.299241 -388.298297 -388.345160  37.754 -2175.610099 -2189.529503 -2202.570395 -2021.905534
115293  gdb_115294                 COC1OCC(C)=C1C       2.71851    1.246530    0.936900   1.1667   83.11 -0.2349  0.0223  0.2573  1331.2973  0.180432 -424.241756 -424.231607 -424.230663 -424.276935  36.080 -1996.682182 -2008.977594 -2020.832494 -1855.875438
115294  gdb_115295                 CC1=CCC(CO)CC1       3.87694    0.893480    0.764930   1.4192   88.84 -0.2237  0.0371  0.2609  1550.7905  0.206389 -388.315382 -388.305773 -388.304829 -388.349601  36.581 -2179.216393 -2193.628392 -2206.669284 -2024.692301
115295  gdb_115296                 CC1=CCC(CO)OC1       3.92872    0.968340    0.810120   2.4973   81.61 -0.2399  0.0222  0.2621  1445.4253  0.182730 -424.238264 -424.229084 -424.228140 -424.272089  34.747 -1994.490921 -2007.394388 -2019.249288 -1852.834529
115296  gdb_115297                 CC1=NCC(CO)CO1       4.15176    0.951840    0.809690   2.3882   77.15 -0.2379  0.0346  0.2725  1428.9418  0.171199 -440.304036 -440.294704 -440.293760 -440.338291  34.104 -1887.159271 -1899.078177 -1910.340081 -1752.150083
115297  gdb_115298                 CCC1CC=C(C)CO1       3.86862    0.954080    0.804490   1.0861   89.08 -0.2334  0.0291  0.2625  1517.9081  0.205574 -388.315207 -388.305567 -388.304623 -388.349502  36.451 -2179.106579 -2193.499125 -2206.540017 -2024.630178
115298  gdb_115299                 CCC1CCC(C)=CC1       3.81274    0.883700    0.759010   0.2352   96.01 -0.2250  0.0364  0.2614  1623.1067  0.229837 -352.393765 -352.383937 -352.382993 -352.428186  37.849 -2364.735664 -2380.787971 -2395.014855 -2197.223391
115299  gdb_115300                 CCC1COC(C)=NC1       4.07536    0.936500    0.802330   1.8912   84.15 -0.2361  0.0348  0.2709  1502.7548  0.194582 -404.382634 -404.373034 -404.372090 -404.417219  35.431 -2072.813457 -2086.341923 -2098.789819 -1924.896408
115300  gdb_115301                 COC1CC=C(C)CO1       4.10031    0.988740    0.834130   1.6223   82.34 -0.2366  0.0255  0.2621  1431.8773  0.181874 -424.236013 -424.226644 -424.225700 -424.270115  34.691 -1993.078398 -2005.863266 -2017.718166 -1851.595826
115301  gdb_115302                 COC1CCC(C)=CC1       4.00452    0.914370    0.786920   0.9781   89.30 -0.2299  0.0319  0.2617  1535.0295  0.205910 -388.309835 -388.300211 -388.299267 -388.344238  36.249 -2175.735600 -2190.138187 -2203.179079 -2021.326971
115302  gdb_115303                 COC1COC(C)=NC1       4.32556    0.964500    0.831090   2.1409   77.64 -0.2375  0.0304  0.2679  1421.0862  0.170579 -440.295936 -440.286511 -440.285567 -440.330531  33.883 -1882.076449 -1893.936996 -1905.198900 -1747.280613
115303  gdb_115304                 CC1CCC(CO)C1=O       2.64764    1.263200    0.975320   3.6969   78.00 -0.2461 -0.0295  0.2166  1274.8548  0.183026 -424.266313 -424.257175 -424.256231 -424.300447  34.524 -2012.091921 -2025.021744 -2036.876644 -1870.629429
115304  gdb_115305                 CC1COC(CO)C1=O       2.80576    1.204140    0.962120   3.0545   71.38 -0.2467 -0.0324  0.2142  1260.2827  0.158481 -460.183109 -460.173925 -460.172981 -460.217512  33.472 -1823.547429 -1834.670654 -1845.339562 -1695.368676
115305  gdb_115306                 CC1OCC(CO)C1=O       2.76251    1.274540    0.986940   2.1187   71.08 -0.2540 -0.0399  0.2141  1225.8830  0.158774 -460.184456 -460.175468 -460.174524 -460.218507  33.146 -1824.392684 -1835.638900 -1846.307808 -1695.993047
115306  gdb_115307                 CCC1CCC(C)C1=O       2.34033    1.308360    0.992390   2.5378   85.42 -0.2309 -0.0141  0.2168  1325.8139  0.205631 -388.340777 -388.331001 -388.330057 -388.375659  36.599 -2195.151984 -2209.459189 -2222.500081 -2041.043931
115307  gdb_115308                 CCC1CCC(O)C1=O       2.57053    1.282440    0.951070   2.6292   78.35 -0.2478 -0.0283  0.2195  1294.6368  0.182403 -424.264967 -424.255683 -424.254739 -424.299369  34.968 -2011.247294 -2024.085500 -2035.940400 -1869.952975
115308  gdb_115309                 CCC1CCN(C)C1=O       2.47912    1.336660    0.992980   3.4592   83.57 -0.2335  0.0346  0.2681  1295.3496  0.195137 -404.408746 -404.399010 -404.398066 -404.443585  35.363 -2089.198972 -2102.642097 -2115.089993 -1941.441310
115309  gdb_115310                 CCC1COC(C)C1=O       2.76411    1.219950    0.954550   1.5455   78.36 -0.2391 -0.0253  0.2138  1312.0776  0.181491 -424.260071 -424.250479 -424.249535 -424.294879  35.144 -2008.175010 -2020.819943 -2032.674843 -1867.135459
115310  gdb_115311                 CCC1NCC(O)C1=O       2.94145    1.159830    0.919790   2.2463   75.19 -0.2319 -0.0329  0.1990  1313.2409  0.170964 -440.303600 -440.294358 -440.293414 -440.337887  34.480 -1886.885678 -1898.861059 -1910.122963 -1751.896569
115311  gdb_115312                 CCC1OCC(C)C1=O       2.79251    1.181100    0.946510   1.6442   78.79 -0.2402 -0.0240  0.2162  1332.4909  0.181451 -424.261606 -424.251981 -424.251037 -424.296433  35.146 -2009.138236 -2021.762462 -2033.617362 -1868.110608
115312  gdb_115313                 CCC1OCC(O)C1=O       2.96223    1.183330    0.941150   1.1222   71.76 -0.2562 -0.0390  0.2172  1279.5279  0.158069 -460.183220 -460.174049 -460.173105 -460.217507  33.631 -1823.617083 -1834.748465 -1845.417373 -1695.365538
115313  gdb_115314                 CCN1CCC(C)C1=O       2.75892    1.200340    0.941440   3.4547   83.82 -0.2336  0.0366  0.2702  1349.7798  0.194976 -404.412520 -404.402833 -404.401889 -404.447489  35.447 -2091.567191 -2105.041064 -2117.488960 -1943.891105
115314  gdb_115315                 CCN1CCC(O)C1=O       2.80723    1.223020    0.956250   3.7145   76.39 -0.2464  0.0257  0.2721  1284.1750  0.171699 -440.336761 -440.327490 -440.326546 -440.371461  33.900 -1907.694503 -1919.651687 -1930.913591 -1772.964556
115315  gdb_115316                 CCN1CCN(C1=O)C       2.92033    1.265860    0.975760   3.5749   81.02 -0.2219  0.0655  0.2874  1287.3784  0.183681 -420.464507 -420.454852 -420.453908 -420.499499  34.492 -1975.585330 -1988.190103 -2000.045003 -1834.301051
115316  gdb_115317                 CN1CCC(CO)C1=O       2.79949    1.303680    0.933100   4.9410   76.74 -0.2479  0.0227  0.2706  1268.0410  0.172537 -440.337440 -440.328408 -440.327464 -440.371338  33.226 -1908.120582 -1920.227741 -1931.489645 -1772.887373
115317  gdb_115318                 COC1CCC(C)C1=O       2.29728    1.418650    1.089300   1.7610   79.21 -0.2238 -0.0237  0.2002  1223.9216  0.181736 -424.253483 -424.243959 -424.243015 -424.288093  35.003 -2004.040980 -2016.728585 -2028.583485 -1862.877183
115318  gdb_115319                 COC1CCC(O)C1=O       2.56226    1.377340    1.024930   2.2953   72.23 -0.2364 -0.0385  0.1979  1199.8259  0.158342 -460.176298 -460.167214 -460.166269 -460.210540  33.469 -1819.273465 -1830.459441 -1841.127721 -1690.993683
115319  gdb_115320                 COC1CCN(C)C1=O       2.52446    1.412140    1.051030   2.7152   77.31 -0.2276  0.0234  0.2510  1213.1246  0.171213 -440.321940 -440.312463 -440.311519 -440.356498  33.783 -1898.394193 -1910.222110 -1921.484014 -1763.575139
115320  gdb_115321                 COC1CNC(C)C1=O       2.74791    1.277780    0.992520   2.1901   75.36 -0.2136 -0.0269  0.1867  1256.3619  0.170346 -440.289140 -440.279633 -440.278689 -440.323988  34.498 -1877.811897 -1889.620989 -1900.882893 -1743.174821
115321  gdb_115322                 COC1COC(C)C1=O       2.80500    1.285420    1.000040   0.9635   71.99 -0.2293 -0.0333  0.1961  1233.0844  0.157530 -460.169674 -460.160297 -460.159353 -460.204337  33.597 -1815.116846 -1826.118961 -1836.787869 -1687.101245
115322  gdb_115323                 COC1OCC(C)C1=O       2.65694    1.288900    1.051290   2.3147   71.92 -0.2437 -0.0305  0.2132  1223.3348  0.157883 -460.179282 -460.169921 -460.168977 -460.214035  33.360 -1821.145952 -1832.158108 -1842.827016 -1693.186827
115323  gdb_115324                 COC1OCC(O)C1=O       2.94337    1.272290    1.009950   1.9340   65.07 -0.2601 -0.0460  0.2141  1187.1239  0.134394 -496.099733 -496.090803 -496.089859 -496.133893  31.912 -1634.895006 -1644.399885 -1653.882801 -1519.678706
115324  gdb_115325                 OCC1CCC(O)C1=O       2.71900    1.280950    0.995150   2.4744   71.14 -0.2479 -0.0415  0.2064  1214.3022  0.159648 -460.188165 -460.179350 -460.178406 -460.222202  33.116 -1826.720115 -1838.074890 -1848.743798 -1698.311693
115325  gdb_115326                 OCC1NCC(O)C1=O       2.92163    1.196300    0.948080   2.6043   67.90 -0.2437 -0.0408  0.2029  1229.3218  0.148204 -476.227051 -476.218326 -476.217382 -476.260814  32.562 -1702.517258 -1713.039329 -1723.115241 -1580.314273
115326  gdb_115327                 OCC1OCC(O)C1=O       2.98164    1.204530    0.955530   1.3470   64.48 -0.2599 -0.0473  0.2125  1208.4481  0.135052 -496.104385 -496.095649 -496.094705 -496.138222  31.991 -1637.814178 -1647.440793 -1656.923709 -1522.395192
115327  gdb_115328                  CC1C(O)CCC1CO       3.08052    1.027380    0.873910   0.4443   80.84 -0.2564  0.0704  0.3268  1396.1704  0.205714 -425.433472 -425.423328 -425.422384 -425.468435  37.904 -2116.643078 -2130.718732 -2143.759624 -1962.329830
115328  gdb_115329                  CC1C(O)COC1CO       2.14942    1.414500    1.141060   3.6163   74.03 -0.2398  0.0587  0.2985  1188.6661  0.182407 -461.361126 -461.351564 -461.350620 -461.395387  35.754 -1934.912079 -1947.575210 -1959.430110 -1793.273257
115329  gdb_115330                  CC1CCC(CO)C1C       3.00697    1.008430    0.860340   1.5989   87.72 -0.2564  0.0698  0.3262  1465.3843  0.229487 -389.508152 -389.497862 -389.496918 -389.543188  39.000 -2299.838683 -2315.600454 -2329.827338 -2132.456305
115330  gdb_115331                  CC1CCC(CO)C1O       3.18984    1.037320    0.885440   1.5231   81.43 -0.2559  0.0635  0.3195  1400.4793  0.205789 -425.437759 -425.427628 -425.426684 -425.472949  37.752 -2119.333209 -2133.417021 -2146.457913 -1965.162405
115331  gdb_115332                  CC1COC(CO)C1C       3.14316    1.073770    0.899150   2.8212   81.17 -0.2452  0.0714  0.3166  1381.2528  0.205820 -425.434551 -425.424625 -425.423681 -425.469326  37.120 -2117.320160 -2131.532611 -2144.573503 -1962.888940
115332  gdb_115333                  CC1COC(CO)C1O       3.26784    1.106820    0.922690   2.2795   74.44 -0.2460  0.0554  0.3014  1316.9844  0.182270 -461.361946 -461.352271 -461.351327 -461.396601  35.846 -1935.426636 -1948.018859 -1959.873759 -1794.035053
115333  gdb_115334                  CC1OCC(CO)C1C       2.17441    1.304500    1.040260   2.5861   80.64 -0.2396  0.0711  0.3107  1284.8523  0.205850 -425.429169 -425.419270 -425.418326 -425.463714  37.259 -2113.942907 -2128.172301 -2141.213193 -1959.367360
115334  gdb_115335                  CC1OCC(CO)C1O       3.27964    1.082110    0.907360   2.4710   74.81 -0.2365  0.0631  0.2996  1333.9956  0.181776 -461.360105 -461.350248 -461.349304 -461.394931  36.152 -1934.271392 -1946.749409 -1958.604309 -1792.987113
115335  gdb_115336                  CCC1CCC(C)C1C       2.96561    1.007890    0.861730   0.1230   95.29 -0.2879  0.0745  0.3625  1526.7447  0.252770 -353.587060 -353.576526 -353.575582 -353.622241  40.288 -2485.687396 -2503.073788 -2518.486664 -2305.281068
115336  gdb_115337                  CCC1CCC(C)C1O       3.14581    1.026980    0.881010   1.3656   88.64 -0.2589  0.0645  0.3235  1467.0001  0.229093 -389.516640 -389.506260 -389.505316 -389.551960  39.084 -2305.164979 -2320.870274 -2335.097158 -2137.960814
115337  gdb_115338                  CCC1CCC(O)C1C       3.01696    1.012450    0.865100   1.4984   87.62 -0.2521  0.0684  0.3205  1467.7304  0.229240 -389.512764 -389.502460 -389.501516 -389.547812  39.126 -2302.732754 -2318.485740 -2332.712624 -2135.357906
115338  gdb_115339                  CCC1CCC(O)C1O       3.09362    1.068670    0.889430   0.6823   81.04 -0.2555  0.0604  0.3159  1395.0526  0.206297 -425.442680 -425.432750 -425.431806 -425.477834  37.208 -2122.421181 -2136.631122 -2149.672014 -1968.227787
115339  gdb_115340                  CCC1COC(C)C1C       3.10109    1.044670    0.881860   1.5527   88.59 -0.2369  0.0778  0.3148  1459.7383  0.228748 -389.511434 -389.501111 -389.500167 -389.546562  38.704 -2301.898167 -2317.639231 -2331.866115 -2134.573520
115340  gdb_115341                  CCC1COC(C)C1O       3.23118    1.071340    0.901220   1.7588   81.93 -0.2371  0.0646  0.3018  1400.0203  0.205186 -425.439097 -425.429030 -425.428086 -425.474018  37.442 -2120.172816 -2134.296788 -2147.337681 -1965.833212
115341  gdb_115342                  CCC1OCC(C)C1C       3.10909    1.060690    0.893730   1.5065   88.80 -0.2370  0.0775  0.3146  1449.5630  0.228754 -389.512256 -389.501936 -389.500992 -389.547300  38.720 -2302.413980 -2318.156925 -2332.383810 -2135.036622
115342  gdb_115343                  CCC1OCC(C)C1O       3.26384    1.083870    0.911580   1.6420   82.13 -0.2377  0.0654  0.3032  1390.4687  0.205137 -425.440126 -425.430002 -425.429058 -425.475154  37.491 -2120.818523 -2134.906727 -2147.947619 -1966.546063
115343  gdb_115344                  CCC1OCC(O)C1C       2.13030    1.385360    1.119710   1.8197   81.63 -0.2387  0.0654  0.3041  1255.6503  0.205337 -425.437688 -425.427706 -425.426762 -425.472336  37.397 -2119.288656 -2133.465967 -2146.506859 -1964.777742
115344  gdb_115345                  CCC1OCC(O)C1O       2.47458    1.309860    1.043050   1.4031   74.17 -0.2473  0.0648  0.3121  1241.3194  0.182764 -461.367501 -461.358302 -461.357358 -461.401760  35.027 -1938.912449 -1951.803366 -1963.658266 -1797.272372
115345  gdb_115346                  COC1CCC(C)C1C       3.05313    1.067770    0.906990   1.0566   88.78 -0.2442  0.0747  0.3188  1431.0326  0.228791 -389.504200 -389.493853 -389.492909 -389.539309  38.717 -2297.358767 -2313.084770 -2327.311654 -2130.022197
115346  gdb_115347                  COC1CCC(C)C1O       2.94218    1.160630    0.966380   1.9413   81.74 -0.2545  0.0680  0.3224  1334.6349  0.205726 -425.435451 -425.425517 -425.424573 -425.470572  36.974 -2117.884918 -2132.092349 -2145.133241 -1963.670816
115347  gdb_115348                  COC1CCC(O)C1C       3.11626    1.079560    0.914050   2.3449   81.56 -0.2454  0.0692  0.3146  1369.5642  0.205259 -425.428552 -425.418394 -425.417449 -425.463584  37.546 -2113.555734 -2127.622603 -2140.662867 -1959.285783
115348  gdb_115349                  COC1CCC(O)C1O       2.09477    1.590780    1.278280   1.8380   73.82 -0.2377  0.0647  0.3023  1119.2865  0.183276 -461.364463 -461.355369 -461.354425 -461.398138  34.815 -1937.006076 -1949.962882 -1961.817782 -1794.999535
115349  gdb_115350                  COC1COC(C)C1C       2.06623    1.445210    1.178120   1.9087   81.91 -0.2368  0.0744  0.3112  1228.5188  0.204856 -425.428519 -425.418474 -425.417530 -425.463468  37.014 -2113.535026 -2127.672803 -2140.713696 -1959.212992
115350  gdb_115351                  COC1COC(C)C1O       2.44006    1.386940    1.116580   1.8814   73.98 -0.2438  0.0638  0.3075  1191.2210  0.182108 -461.353677 -461.344155 -461.343211 -461.388386  35.333 -1930.237764 -1942.925996 -1954.780896 -1788.880067
115351  gdb_115352                  COC1OCC(C)C1C       2.05601    1.474750    1.209380   0.5752   81.41 -0.2545  0.0786  0.3331  1213.8048  0.205323 -425.438791 -425.428736 -425.427791 -425.474032  36.846 -2119.980798 -2134.112301 -2147.152565 -1965.841997
115352  gdb_115353                  COC1OCC(C)C1O       2.15250    1.483200    1.214870   1.2988   73.94 -0.2556  0.0763  0.3319  1163.7923  0.182361 -461.366092 -461.356483 -461.355539 -461.400924  35.232 -1938.028289 -1950.661927 -1962.516827 -1796.747775
115353  gdb_115354                  COC1OCC(O)C1C       2.13520    1.495720    1.208750   1.4440   74.87 -0.2535  0.0676  0.3211  1168.8763  0.181298 -461.362022 -461.352075 -461.351131 -461.397199  35.776 -1935.474327 -1947.895868 -1959.750768 -1794.410304
115354  gdb_115355                  COC1OCC(O)C1O       2.28432    1.496470    1.201180   1.7455   67.08 -0.2604  0.0692  0.3296  1118.4637  0.159166 -497.293092 -497.283970 -497.283026 -497.327694  33.305 -1755.886899 -1767.048401 -1777.717309 -1627.576996
115355  gdb_115356                  OCC1CCC(O)C1O       2.29860    1.302600    1.039440   2.2403   73.14 -0.2484  0.0480  0.2964  1232.0946  0.183182 -461.363451 -461.354078 -461.353134 -461.397991  35.722 -1936.371037 -1949.152768 -1961.007668 -1794.907291
115356  gdb_115357                  OCC1OCC(O)C1O       2.46977    1.338400    1.062610   2.6708   66.68 -0.2548  0.0572  0.3120  1172.6089  0.159708 -497.289104 -497.280295 -497.279350 -497.322919  33.512 -1753.384393 -1764.742306 -1775.410586 -1624.580640
115357  gdb_115358                 CC1CCC(CO)C=C1       3.36614    0.958710    0.855910   1.3687   88.12 -0.2338  0.0309  0.2647  1457.6506  0.206799 -388.308888 -388.299418 -388.298474 -388.343043  36.313 -2175.141349 -2189.640572 -2202.681464 -2020.577097
115358  gdb_115359                 CC1COC(CO)C=C1       3.09034    1.091460    0.969370   2.5390   80.92 -0.2471  0.0138  0.2610  1313.7293  0.183167 -424.232331 -424.223333 -424.222389 -424.266058  34.416 -1990.767910 -2003.785584 -2015.640484 -1849.050022
115359  gdb_115360                 CC1OCC(CO)C=C1       2.88336    1.087840    1.001320   1.7987   80.92 -0.2459  0.0086  0.2545  1309.0228  0.182913 -424.229757 -424.220630 -424.219686 -424.263714  34.678 -1989.152702 -2002.089427 -2013.944327 -1847.579141
115360  gdb_115361                 CCC1CCC(C)C=C1       3.34302    0.942500    0.844540   0.2141   95.52 -0.2351  0.0289  0.2639  1534.4044  0.230149 -352.386741 -352.377011 -352.376066 -352.421235  37.638 -2360.328040 -2376.441844 -2390.668100 -2192.861576
115361  gdb_115362                 CCC1CCC(O)C=C1       3.41295    0.948700    0.849070   1.8582   88.04 -0.2465  0.0125  0.2590  1474.4177  0.206655 -388.312477 -388.302966 -388.302022 -388.346855  36.455 -2177.393479 -2191.866974 -2204.907866 -2022.969162
115362  gdb_115363                 CCC1COC(C)C=C1       3.66192    0.952460    0.851290   1.1865   88.57 -0.2407  0.0213  0.2620  1483.0414  0.205932 -388.306258 -388.296718 -388.295774 -388.340628  36.279 -2173.491001 -2187.946298 -2200.987190 -2019.061663
115363  gdb_115364                 CCC1OCC(C)C=C1       3.09943    1.067930    0.951400   1.0210   88.59 -0.2420  0.0219  0.2639  1389.2756  0.206079 -388.309232 -388.299798 -388.298853 -388.343387  36.061 -2175.357212 -2189.879026 -2202.919290 -2020.792961
115364  gdb_115365                 CCC1OCC(O)C=C1       3.21202    1.071740    0.950140   1.8650   81.05 -0.2424  0.0080  0.2504  1337.6863  0.182792 -424.234471 -424.225366 -424.224422 -424.268408  34.659 -1992.110779 -2005.061310 -2016.916210 -1850.524669
115365  gdb_115366                 COC1CCC(C)C=C1       2.96740    1.063230    0.966800   0.9104   88.78 -0.2424  0.0144  0.2568  1382.9973  0.206305 -388.302852 -388.293395 -388.292451 -388.337269  35.897 -2171.353705 -2185.861086 -2198.901978 -2016.953861
115366  gdb_115367                 COC1CCC(O)C=C1       3.57822    0.984120    0.880510   2.0164   81.39 -0.2496  0.0064  0.2560  1392.6901  0.182806 -424.226684 -424.217457 -424.216513 -424.260833  34.768 -1987.224367 -2000.098341 -2011.953241 -1845.771288
115367  gdb_115368                 COC1COC(C)C=C1       3.14817    1.086290    0.994610   2.0540   82.22 -0.2401  0.0075  0.2475  1324.6300  0.181958 -424.220338 -424.211073 -424.210129 -424.254764  34.434 -1983.242195 -1996.092324 -2007.947224 -1841.962936
115368  gdb_115369                 COC1OCC(C)C=C1       3.49923    1.067640    0.946220   0.5998   81.50 -0.2497  0.0126  0.2623  1344.1553  0.182437 -424.231370 -424.222151 -424.221207 -424.265455  34.396 -1990.164874 -2003.043869 -2014.898769 -1848.671634
115369  gdb_115370                 COC1OCC(O)C=C1       2.47534    1.434820    1.373670   1.6361   72.80 -0.2511 -0.0047  0.2464  1073.5695  0.159547 -460.150774 -460.142073 -460.141129 -460.184158  32.640 -1803.256926 -1814.683237 -1825.352145 -1674.438741
115370  gdb_115371                 OCC1CCC(O)C=C1       3.42866    0.967220    0.862080   2.3995   80.71 -0.2458  0.0140  0.2599  1396.5227  0.183320 -424.234658 -424.225415 -424.224471 -424.268657  35.128 -1992.228123 -2005.092058 -2016.946958 -1850.680918
115371  gdb_115372                 OCC1OCC(O)C=C1       3.22068    1.090760    0.963630   1.5215   73.51 -0.2508 -0.0004  0.2504  1266.0388  0.159824 -460.157103 -460.148429 -460.147485 -460.190607  33.038 -1807.228430 -1818.671684 -1829.340592 -1678.485546
115372  gdb_115373                  CC1CCC(CO)CC1       3.07547    0.961340    0.855830   1.2267   88.40 -0.2612  0.0779  0.3391  1486.0988  0.230627 -389.516102 -389.506387 -389.505443 -389.550297  37.776 -2304.827379 -2320.949968 -2335.176852 -2136.917266
115373  gdb_115374                  CC1CCC(CO)CO1       3.15824    0.999370    0.885190   2.5353   81.50 -0.2386  0.0734  0.3120  1416.1050  0.206676 -425.435527 -425.426035 -425.425091 -425.469583  36.347 -2117.932609 -2132.417399 -2145.458291 -1963.050210
115374  gdb_115375                  CC1CCC(CO)OC1       3.07702    1.050500    0.925770   2.5732   81.50 -0.2537  0.0754  0.3291  1375.3477  0.207167 -425.441671 -425.432436 -425.431492 -425.475428  35.805 -2121.788024 -2136.434084 -2149.474976 -1966.718000
115375  gdb_115376                  CC1COC(CO)CO1       3.24523    1.066440    0.947280   1.7691   74.58 -0.2407  0.0765  0.3172  1317.1156  0.183094 -461.358102 -461.349079 -461.348135 -461.391734  34.428 -1933.014492 -1946.015851 -1957.870751 -1790.980967
115376  gdb_115377                  CC1COC(CO)OC1       2.74319    1.199870    1.160620   3.1768   74.49 -0.2585  0.0759  0.3344  1207.8262  0.183091 -461.365965 -461.356968 -461.356024 -461.399634  34.151 -1937.948595 -1950.966269 -1962.821169 -1795.938288
115377  gdb_115378                  CC1OCC(CO)CO1       2.86424    1.138000    1.023020   1.2750   74.40 -0.2576  0.0706  0.3282  1274.7745  0.182802 -461.366886 -461.357668 -461.356723 -461.400963  34.629 -1938.526531 -1951.405525 -1963.259798 -1796.772248
115378  gdb_115379                  CCC1CCC(C)CC1       3.04046    0.948260    0.847110   0.0766   95.57 -0.2826  0.0784  0.3610  1559.3178  0.254029 -353.594272 -353.584309 -353.583364 -353.628779  39.067 -2490.212991 -2507.957690 -2523.369939 -2309.383722
115379  gdb_115380                  CCC1CCC(C)CO1       3.07333    1.029720    0.912990   1.1542   89.02 -0.2414  0.0811  0.3225  1450.2498  0.229957 -389.518543 -389.508827 -389.507883 -389.552828  37.524 -2306.359129 -2322.481090 -2336.707974 -2138.505491
115380  gdb_115381                  CCC1CCC(C)OC1       3.13148    0.982820    0.873930   1.2923   88.63 -0.2392  0.0798  0.3190  1490.0481  0.230184 -389.513898 -389.504195 -389.503251 -389.548178  37.602 -2303.444349 -2319.574468 -2333.801352 -2135.587575
115381  gdb_115382                  CCC1CCC(O)CC1       3.11090    0.956660    0.853010   1.6923   88.32 -0.2551  0.0632  0.3184  1499.7559  0.230318 -389.521183 -389.511399 -389.510455 -389.555585  37.994 -2308.015753 -2324.095043 -2338.321927 -2140.235534
115382  gdb_115383                  CCC1CCC(O)CO1       3.11424    1.056910    0.935230   1.8115   81.73 -0.2453  0.0760  0.3213  1378.2459  0.206705 -425.446076 -425.436767 -425.435823 -425.479994  36.070 -2124.552201 -2139.151826 -2152.192718 -1969.583206
115383  gdb_115384                  CCC1COC(C)CO1       3.23738    1.047360    0.934940   0.2154   82.07 -0.2311  0.0879  0.3190  1390.4298  0.206005 -425.436227 -425.426749 -425.425805 -425.470354  36.089 -2118.371865 -2132.865440 -2145.906332 -1963.534019
115384  gdb_115385                  CCC1COC(C)OC1       3.30025    1.006180    0.899630   1.8146   81.28 -0.2521  0.0769  0.3291  1423.8002  0.206190 -425.438151 -425.428650 -425.427706 -425.472416  36.097 -2119.579192 -2134.058335 -2147.099227 -1964.827943
115385  gdb_115386                  CCC1OCC(C)CO1       3.22195    1.073770    0.958030   1.5032   82.03 -0.2541  0.0844  0.3385  1373.3287  0.206055 -425.446124 -425.436672 -425.435728 -425.480255  35.868 -2124.582322 -2139.092212 -2152.133104 -1969.746986
115386  gdb_115387                  CCC1OCC(O)CO1       3.30692    1.090090    0.969040   1.8558   74.81 -0.2472  0.0840  0.3311  1312.9369  0.182690 -461.372802 -461.363683 -461.362739 -461.406657  34.514 -1942.238874 -1955.179992 -1967.034892 -1800.345284
115387  gdb_115388                  COC1CCC(C)CC1       2.80861    1.058990    0.967020   1.0106   89.09 -0.2456  0.0777  0.3233  1414.0007  0.229935 -389.513990 -389.504222 -389.503278 -389.548535  37.452 -2303.502080 -2319.591411 -2333.818295 -2135.811595
115388  gdb_115389                  COC1CCC(C)CO1       3.19678    1.072830    0.950640   1.4795   82.36 -0.2467  0.0811  0.3278  1366.9301  0.206316 -425.439424 -425.429985 -425.429040 -425.473509  35.751 -2120.378011 -2134.896060 -2147.936324 -1965.513810
115389  gdb_115390                  COC1CCC(C)OC1       2.87170    1.116660    1.004510   1.3000   82.71 -0.2348  0.0794  0.3142  1341.8698  0.205819 -425.433288 -425.423746 -425.422802 -425.467812  35.905 -2116.527616 -2130.981031 -2144.021923 -1961.938891
115390  gdb_115391                  COC1CCC(O)CC1       3.23060    0.994970    0.888850   1.9272   81.75 -0.2492  0.0639  0.3131  1413.9384  0.206474 -425.437501 -425.427937 -425.426993 -425.471819  36.353 -2119.171312 -2133.610921 -2146.651813 -1964.453320
115391  gdb_115392                  COC1CCC(O)CO1       3.24305    1.100020    0.973020   2.2008   75.13 -0.2492  0.0800  0.3291  1297.4472  0.183062 -461.366859 -461.357827 -461.356883 -461.400582  34.285 -1938.509588 -1951.505299 -1963.360199 -1796.533167
115392  gdb_115393                  COC1COC(C)CO1       3.12957    1.137120    1.024780   0.9072   75.43 -0.2388  0.0887  0.3275  1283.4495  0.182194 -461.359937 -461.350667 -461.349723 -461.393963  34.360 -1934.165971 -1947.012335 -1958.867235 -1792.379685
115393  gdb_115394                  COC1COC(C)OC1       3.11831    1.124670    1.020720   2.2855   75.76 -0.2418  0.0780  0.3197  1292.5475  0.181851 -461.357167 -461.347905 -461.346961 -461.391452  34.250 -1932.427771 -1945.279155 -1957.134055 -1790.804009
115394  gdb_115395                  OCC1CCC(O)CC1       3.14469    0.971180    0.862640   2.2848   81.19 -0.2548  0.0639  0.3187  1425.8890  0.206888 -425.443040 -425.433494 -425.432550 -425.477153  36.714 -2122.647084 -2137.097989 -2150.138881 -1967.800453
115395  gdb_115396                  OCC1CCC(O)CO1       3.12808    1.075540    0.946280   1.4936   74.30 -0.2554  0.0694  0.3248  1306.5446  0.183797 -461.368752 -461.359889 -461.358945 -461.402184  34.420 -1939.697462 -1952.799223 -1964.654123 -1797.538436
115396  gdb_115397                  OCC1OCC(O)CO1       2.81540    1.228340    1.183400   3.0268   67.36 -0.2549  0.0692  0.3241  1147.3929  0.159766 -497.292303 -497.283666 -497.282722 -497.325722  32.721 -1755.391794 -1766.857639 -1777.526547 -1626.339548
115397  gdb_115398                 CCC1CCC(O1)=NC       2.41682    1.212130    0.891810   2.7705   85.27 -0.2386  0.0348  0.2733  1399.0723  0.194081 -404.382036 -404.372153 -404.371209 -404.417908  35.594 -2072.438206 -2085.789088 -2098.236984 -1925.328761
115398  gdb_115399                 CCC1COC(C1)=NC       5.24755    0.796130    0.718080   2.8679   86.27 -0.2386  0.0369  0.2754  1648.5542  0.194011 -404.377712 -404.367729 -404.366785 -404.413871  35.629 -2069.724857 -2083.012988 -2095.460884 -1922.795508
115399  gdb_115400                 CCC1OCC(O1)=NC       2.54959    1.205320    0.892550   1.6647   78.23 -0.2519  0.0269  0.2788  1362.7272  0.169802 -440.304770 -440.295014 -440.294070 -440.340565  34.152 -1887.619863 -1899.272705 -1910.534609 -1753.577038
115400  gdb_115401                 CN=C1CC(CO)CO1       3.70930    0.907100    0.871420   2.2855   78.40 -0.2394  0.0359  0.2752  1426.1584  0.170721 -440.299017 -440.289343 -440.288398 -440.334835  34.244 -1884.009804 -1895.714102 -1906.975378 -1749.981411
115401  gdb_115402                 CN=C1CCC(CO)O1       2.45227    1.231530    0.901750   1.9113   78.04 -0.2472  0.0261  0.2733  1334.4240  0.170994 -440.304050 -440.294607 -440.293663 -440.339154  34.029 -1887.168057 -1899.017309 -1910.279213 -1752.691623
115402  gdb_115403                 CN=C1COC(CO)O1       2.82314    1.227580    1.070150   1.8080   70.82 -0.2551  0.0230  0.2781  1201.2815  0.146832 -476.225329 -476.216086 -476.215141 -476.260262  32.489 -1701.436688 -1711.633709 -1721.708993 -1579.967888
115403  gdb_115404                 CN=C1NC(CO)CO1       3.19892    1.046840    0.894890   3.8563   75.58 -0.2147  0.0566  0.2714  1353.3017  0.159669 -456.353552 -456.344057 -456.343113 -456.388714  33.583 -1769.626836 -1780.554277 -1791.223185 -1641.564172
115404  gdb_115405                 COC1CCC(O1)=NC       2.60837    1.233770    0.935040   2.2580   78.71 -0.2425  0.0332  0.2757  1318.8100  0.170321 -440.305685 -440.296088 -440.295143 -440.341209  33.875 -1888.194034 -1899.946650 -1911.207926 -1753.981154
115405  gdb_115406                 COC1CNC(O1)=NC       2.60044    1.266500    0.921760   2.8984   75.85 -0.2145  0.0660  0.2805  1303.2167  0.158944 -456.355755 -456.346055 -456.345111 -456.391769  33.550 -1771.009238 -1781.808040 -1792.476948 -1643.481212
115406  gdb_115407                 COC1COC(C1)=NC       3.80052    0.930400    0.893550   3.4892   79.54 -0.2393  0.0359  0.2752  1422.1528  0.169912 -440.291463 -440.281771 -440.280827 -440.327416  33.953 -1879.269601 -1890.962603 -1902.224508 -1745.325922
115407  gdb_115408                 CCC1CC(CO1)C#C       5.02352    0.820470    0.745760   0.8334   85.61 -0.2511  0.0517  0.3028  1564.4695  0.182009 -387.071219 -387.061695 -387.060750 -387.106438  35.387 -2026.344533 -2039.032765 -2050.887037 -1885.818912
115408  gdb_115409                 CCC1CC(CO1)C#N       4.85298    0.826830    0.753790   3.3646   80.28 -0.2728  0.0317  0.3045  1526.7652  0.171795 -403.179271 -403.170113 -403.169169 -403.214310  33.280 -1945.543964 -1957.572684 -1968.834588 -1811.282766
115409  gdb_115410                 CCC1CCC(C1)C#C       4.59870    0.795250    0.713880   0.9015   92.47 -0.2529  0.0586  0.3115  1646.0087  0.205826 -351.147106 -351.137311 -351.136367 -351.182804  37.048 -2210.297541 -2224.593451 -2237.634343 -2056.957559
115410  gdb_115411                 CCC1CCC(C1)C#N       4.35238    0.802910    0.724390   4.3834   86.96 -0.3054  0.0394  0.3449  1606.4825  0.195675 -367.256590 -367.247155 -367.246210 -367.292033  34.918 -2130.395565 -2144.028198 -2156.475467 -1983.272942
115411  gdb_115412                 CCC1CCC(N1)C#N       2.72505    1.050050    0.842150   4.9700   82.93 -0.2485  0.0248  0.2733  1429.3498  0.184122 -383.294923 -383.285549 -383.284605 -383.330411  34.349 -2005.845696 -2018.627427 -2030.482327 -1865.128685
115412  gdb_115413                 CCC1CCC(O1)C#C       2.68609    1.101570    0.861930   1.5318   84.84 -0.2506  0.0372  0.2878  1412.2726  0.181571 -387.070964 -387.061323 -387.060379 -387.107019  35.520 -2026.184518 -2038.799331 -2050.654231 -1886.183495
115413  gdb_115414                 CCC1CCC(O1)C#N       2.64875    1.126800    0.884120   4.2235   79.40 -0.2785  0.0173  0.2958  1366.9370  0.171456 -403.178251 -403.168992 -403.168048 -403.213648  33.413 -1944.903905 -1956.869246 -1968.131150 -1810.867355
115414  gdb_115415                 CCC1CNC(C1)C#N       3.15553    0.943150    0.902270   3.2190   82.44 -0.2392  0.0318  0.2711  1415.5969  0.184284 -383.294449 -383.285079 -383.284135 -383.329394  34.308 -2005.548257 -2018.332498 -2030.187398 -1864.490509
115415  gdb_115416                 CCC1COC(C1)C#C       3.21217    0.939560    0.889290   1.8748   84.00 -0.2503  0.0418  0.2922  1434.4261  0.181798 -387.065346 -387.055748 -387.054804 -387.100664  35.353 -2022.659172 -2035.300969 -2047.155869 -1882.195675
115416  gdb_115417                 CCC1COC(C1)C#N       3.27747    0.937200    0.887020   4.3983   78.90 -0.2747  0.0223  0.2970  1409.9359  0.171474 -403.172811 -403.163585 -403.162641 -403.207604  33.373 -1941.490256 -1953.476305 -1964.738209 -1807.074690
115417  gdb_115418                 CCC1COC(O1)C#C       2.92328    1.111840    0.933680   1.5414   76.86 -0.2595  0.0342  0.2937  1321.3076  0.157869 -422.992019 -422.982708 -422.981763 -423.027316  33.673 -1840.312587 -1851.356745 -1862.025026 -1712.950850
115418  gdb_115419                 CCC1COC(O1)C#N       2.90518    1.122950    0.934110   3.9798   71.96 -0.2890  0.0148  0.3038  1295.2107  0.147414 -439.097655 -439.088652 -439.087707 -439.132571  31.806 -1757.995956 -1768.344207 -1778.419492 -1636.772513
115419  gdb_115420                 CCC1OCC(O1)C#C       4.40283    0.901080    0.820970   0.8189   78.28 -0.2594  0.0278  0.2873  1444.0555  0.157784 -422.996506 -422.987209 -422.986265 -423.031464  33.822 -1843.128220 -1854.181163 -1864.850071 -1715.553758
115420  gdb_115421                 CCC1OCC(O1)C#N       4.30802    0.909890    0.830000   3.2627   73.10 -0.2854  0.0060  0.2914  1407.8634  0.147472 -439.102031 -439.093086 -439.092142 -439.136780  31.796 -1760.741936 -1771.126582 -1781.202494 -1639.413698
115421  gdb_115422                 COC1CC(CO1)C#C       4.46991    0.922620    0.857840   0.2960   78.41 -0.2604  0.0501  0.3105  1387.8402  0.158299 -422.995703 -422.986442 -422.985498 -423.030229  33.651 -1842.624330 -1853.699864 -1864.368772 -1714.778784
115422  gdb_115423                 COC1CC(CO1)C#N       4.46188    0.927830    0.864630   3.7833   73.08 -0.2772  0.0295  0.3067  1352.1861  0.148134 -439.103254 -439.094354 -439.093410 -439.137701  31.510 -1761.509379 -1771.922264 -1781.998176 -1639.991634
115423  gdb_115424                 COC1CCC(C1)C#C       3.99101    0.902050    0.820760   1.7091   85.69 -0.2491  0.0608  0.3098  1466.1662  0.181865 -387.063764 -387.054204 -387.053260 -387.098772  35.390 -2021.666453 -2034.332095 -2046.186995 -1881.008428
115424  gdb_115425                 COC1CCC(C1)C#N       3.97004    0.910930    0.835240   5.0639   80.16 -0.2648  0.0415  0.3063  1422.2982  0.171733 -403.173017 -403.163794 -403.162850 -403.208206  33.241 -1941.619523 -1953.607454 -1964.869358 -1807.452451
115425  gdb_115426                 COC1CCC(O1)C#C       3.14939    1.086030    0.874780   0.7162   78.42 -0.2599  0.0355  0.2954  1347.2355  0.158208 -422.994530 -422.985322 -422.984378 -423.029117  33.620 -1841.888262 -1852.997054 -1863.665962 -1714.080994
115426  gdb_115427                 COC1CCC(O1)C#N       3.78875    1.036890    0.922320   3.7969   72.57 -0.2791  0.0190  0.2981  1286.7631  0.147918 -439.101893 -439.093093 -439.092148 -439.136132  31.543 -1760.655340 -1771.130975 -1781.206259 -1639.007072
115427  gdb_115428                 COC1CNC(C1)C#N       4.30733    0.907430    0.829390   4.8942   76.82 -0.2422  0.0244  0.2665  1405.6031  0.160237 -419.207338 -419.198193 -419.197249 -419.242530  32.660 -1814.552088 -1825.699785 -1836.368693 -1686.764272
115428  gdb_115429                 COC1COC(C1)C#C       4.61788    0.913470    0.849470   2.2495   78.83 -0.2466  0.0387  0.2853  1398.4491  0.157631 -422.980138 -422.970808 -422.969863 -423.015194  33.743 -1832.857153 -1843.889388 -1854.557669 -1705.344186
115429  gdb_115430                 COC1COC(C1)C#N       4.72576    0.915100    0.853870   5.2746   73.33 -0.2688  0.0174  0.2862  1364.2796  0.147375 -439.086950 -439.077970 -439.077026 -439.122003  31.695 -1751.278473 -1761.641156 -1771.717068 -1630.140998
115430  gdb_115431                 OCC1CC(CO1)C#C       4.99347    0.845220    0.769400   2.0572   77.94 -0.2533  0.0442  0.2975  1464.1687  0.158935 -422.993752 -422.984635 -422.983691 -423.028532  33.747 -1841.400060 -1852.565955 -1863.234863 -1713.713901
115431  gdb_115432                 OCC1CC(CO1)C#N       5.21090    0.825920    0.747990   2.0184   72.78 -0.2724  0.0249  0.2973  1462.2900  0.148760 -439.100761 -439.091993 -439.091049 -439.135497  31.699 -1759.944999 -1770.440715 -1780.516627 -1638.608604
115432  gdb_115433                 OCC1CCC(C1)C#C       4.72244    0.800670    0.718180   1.5530   85.22 -0.2540  0.0579  0.3118  1572.4554  0.182427 -387.068416 -387.058866 -387.057922 -387.103779  35.736 -2024.585625 -2037.257542 -2049.112442 -1884.150366
115433  gdb_115434                 OCC1CCC(C1)C#N       4.68183    0.801190    0.719180   4.7324   79.83 -0.2767  0.0388  0.3155  1541.9858  0.172241 -403.177697 -403.168498 -403.167554 -403.213247  33.605 -1944.556265 -1956.559257 -1967.821161 -1810.615724
115434  gdb_115435                 OCC1CCC(N1)C#N       3.55062    0.982050    0.870080   4.6212   75.37 -0.2367  0.0333  0.2700  1343.6991  0.161092 -419.217205 -419.208324 -419.207380 -419.251450  32.840 -1820.743719 -1832.057079 -1842.725987 -1692.361653
115435  gdb_115436                 OCC1CCC(O1)C#C       3.31956    1.040600    0.917800   2.6618   76.78 -0.2516  0.0329  0.2846  1313.0650  0.158891 -422.993213 -422.984185 -422.983241 -423.027786  33.646 -1841.061833 -1852.283576 -1862.952484 -1713.245780
115436  gdb_115437                 OCC1CCC(O1)C#N       3.34330    1.040180    0.915540   3.7697   71.67 -0.2674  0.0134  0.2808  1289.2640  0.148418 -439.099685 -439.090939 -439.089995 -439.134180  31.755 -1759.269800 -1769.779320 -1779.855232 -1637.782175
115437  gdb_115438                 OCC1CNC(C1)C#N       4.80452    0.816910    0.738220   4.8932   76.28 -0.2474  0.0226  0.2700  1497.6516  0.161014 -419.213178 -419.204105 -419.203161 -419.248449  32.892 -1818.216740 -1829.409618 -1840.078526 -1690.478498
115438  gdb_115439                 OCC1COC(C1)C#C       4.50510    0.898900    0.854130   1.9712   76.99 -0.2555  0.0370  0.2925  1381.5029  0.158683 -422.986797 -422.977589 -422.976644 -423.021671  33.873 -1837.035735 -1848.144527 -1858.812807 -1709.408562
115439  gdb_115440                 OCC1COC(C1)C#N       4.57407    0.900190    0.852440   4.9941   71.83 -0.2808  0.0162  0.2970  1353.9139  0.148358 -439.093920 -439.085056 -439.084112 -439.128542  31.860 -1755.652210 -1766.087685 -1776.163597 -1634.244279
115440  gdb_115441                 OCC1COC(O1)C#C       3.66008    1.043700    0.927880   1.6372   69.69 -0.2578  0.0257  0.2835  1266.6840  0.134938 -458.913837 -458.905067 -458.904123 -458.948203  31.959 -1654.919446 -1664.525353 -1674.008269 -1540.088436
115441  gdb_115442                 OCC1COC(O1)C#N       3.65314    1.044720    0.928410   2.7929   64.70 -0.2759  0.0064  0.2823  1242.3321  0.124440 -475.018319 -475.009833 -475.008889 -475.052545  30.120 -1571.878670 -1580.773610 -1589.663530 -1463.337183
115442  gdb_115443                 OCC1OCC(O1)C#C       3.99592    1.057400    1.022440   1.5777   70.08 -0.2495  0.0246  0.2741  1205.1398  0.134850 -458.916606 -458.907845 -458.906901 -458.950799  31.970 -1656.657018 -1666.268573 -1675.751489 -1541.717449
115443  gdb_115444                 OCC1OCC(O1)C#N       4.03026    1.061160    1.029280   2.7782   65.00 -0.2670  0.0058  0.2727  1175.0291  0.124500 -475.021604 -475.013208 -475.012264 -475.055368  30.026 -1573.940037 -1582.891453 -1591.781373 -1465.108641
115444  gdb_115445                 CCC1CC(CO1)C=O       4.78684    0.832350    0.777930   2.6454   79.65 -0.2460 -0.0204  0.2256  1515.0584  0.182003 -424.247598 -424.238090 -424.237146 -424.283581  34.118 -2000.348090 -2013.045734 -2024.900634 -1860.045863
115445  gdb_115446                 CCC1CCC(C1)C=O       4.51714    0.756110    0.685170   3.0678   87.32 -0.2447 -0.0155  0.2293  1691.0037  0.205817 -388.326212 -388.316461 -388.315517 -388.361989  35.798 -2186.012315 -2200.335208 -2213.376100 -2032.465883
115446  gdb_115447                 CCC1CCC(O1)C=O       2.43307    1.235680    0.930770   3.0219   79.32 -0.2387 -0.0203  0.2184  1334.8022  0.181753 -424.249904 -424.240420 -424.239476 -424.285140  34.168 -2001.795126 -2014.507830 -2026.362730 -1861.024149
115447  gdb_115448                 CCC1CCN(C1)C=O       3.91895    0.857170    0.732030   4.4188   84.34 -0.2349  0.0306  0.2655  1580.5106  0.195320 -404.397074 -404.387548 -404.386604 -404.432277  34.610 -2081.874687 -2095.449589 -2107.897485 -1934.345438
115448  gdb_115449                 CCC1COC(C1)C=O       3.12564    0.953500    0.949480   3.1906   78.89 -0.2382 -0.0225  0.2156  1389.4701  0.181747 -424.244357 -424.234856 -424.233912 -424.279717  34.092 -1998.314333 -2011.016370 -2022.871270 -1857.621168
115449  gdb_115450                 CCC1COC(O1)C=O       3.38883    0.995720    0.851490   3.8275   72.49 -0.2427 -0.0337  0.2090  1386.8534  0.157553 -460.171045 -460.161690 -460.160746 -460.206586  32.837 -1815.977161 -1826.993081 -1837.661989 -1688.512512
115450  gdb_115451                 CCC1OCC(O1)C=O       3.27947    1.039560    0.918750   2.2179   72.54 -0.2508 -0.0312  0.2196  1338.4249  0.157660 -460.173874 -460.164575 -460.163631 -460.209200  32.573 -1817.752383 -1828.803444 -1839.472352 -1690.152821
115451  gdb_115452                 COC1CC(CO1)C=O       4.18405    0.887450    0.838100   2.4704   73.37 -0.2552 -0.0258  0.2294  1412.3842  0.158325 -460.174016 -460.164790 -460.163846 -460.209328  32.339 -1817.841490 -1828.938359 -1839.607267 -1690.233142
115452  gdb_115453                 COC1CCC(C1)C=O       3.69934    0.880850    0.817200   3.8834   80.38 -0.2449 -0.0155  0.2294  1474.7348  0.181880 -424.242035 -424.232505 -424.231560 -424.277814  34.087 -1996.857257 -2009.541097 -2021.395369 -1856.427018
115453  gdb_115454                 COC1CCC(O1)C=O       3.34907    1.093630    0.981250   2.3185   72.40 -0.2468 -0.0240  0.2228  1265.0518  0.158111 -460.173940 -460.164849 -460.163905 -460.208710  32.306 -1817.793799 -1828.975382 -1839.644290 -1689.845341
115454  gdb_115455                 COC1CCN(C1)C=O       3.12291    1.032330    0.913810   4.7984   77.39 -0.2357  0.0294  0.2651  1347.9302  0.171425 -440.311246 -440.302039 -440.301095 -440.346355  32.842 -1891.683611 -1903.680956 -1914.942860 -1757.210315
115455  gdb_115456                 COC1COC(C1)C=O       3.56737    0.989760    0.867170   1.7704   72.17 -0.2433 -0.0318  0.2114  1360.1946  0.157739 -460.160032 -460.150801 -460.149857 -460.195428  32.443 -1809.066404 -1820.160136 -1830.829044 -1681.510767
115456  gdb_115457                 OCC1CC(CO1)C=O       4.73799    0.846700    0.792310   1.2733   72.12 -0.2525 -0.0280  0.2246  1434.1702  0.158879 -460.170568 -460.161484 -460.160540 -460.205858  32.508 -1815.677839 -1826.863814 -1837.532722 -1688.055686
115457  gdb_115458                 OCC1CCC(C1)C=O       3.82936    0.828930    0.774030   2.4437   79.49 -0.2462 -0.0167  0.2295  1509.1051  0.182387 -424.246027 -424.236389 -424.235445 -424.283576  34.476 -1999.362273 -2011.978342 -2023.833242 -1860.042725
115458  gdb_115459                 OCC1CCC(O1)C=O       2.47924    1.242800    0.935780   4.1968   71.93 -0.2460 -0.0266  0.2195  1275.2328  0.158674 -460.171749 -460.162641 -460.161696 -460.206814  32.583 -1816.418927 -1827.589842 -1838.258123 -1688.655584
115459  gdb_115460                 OCC1CCN(C1)C=O       3.99897    0.866190    0.737530   5.2821   77.27 -0.2340  0.0319  0.2659  1509.2421  0.171872 -440.318222 -440.308918 -440.307974 -440.353290  33.314 -1896.061114 -1907.997590 -1919.259494 -1761.562090
115460  gdb_115461                 OCC1COC(C1)C=O       4.24099    0.893310    0.825350   1.4982   71.11 -0.2482 -0.0345  0.2137  1394.8045  0.158409 -460.166760 -460.157499 -460.156555 -460.202064  32.857 -1813.288284 -1824.363191 -1835.032099 -1685.674917
115461  gdb_115462                 OCC1COC(O1)C=O       3.48173    1.005510    0.858920   2.7670   65.20 -0.2507 -0.0412  0.2095  1318.5760  0.134593 -496.092544 -496.083661 -496.082717 -496.127408  31.184 -1630.383844 -1639.918215 -1649.401131 -1515.609310
115462  gdb_115463                 OCC1OCC(O1)C=O       3.52523    1.144040    1.084970   2.2495   64.69 -0.2536 -0.0352  0.2184  1151.4181  0.134764 -496.095170 -496.086509 -496.085565 -496.129347  30.784 -1632.031682 -1641.705361 -1651.188277 -1516.826050
115463  gdb_115464                CCC1CCC(C=O)=C1       3.70253    0.859280    0.726040   3.5927   89.06 -0.2463 -0.0529  0.1934  1585.0524  0.182309 -387.129286 -387.119935 -387.118991 -387.164003  34.242 -2062.782098 -2075.578889 -2087.433789 -1921.941468
115464  gdb_115465                CCC1CNC(C=O)=N1       3.84751    0.928870    0.781840   2.5079   80.36 -0.2312 -0.0680  0.1632  1464.8304  0.159715 -419.237697 -419.228670 -419.227725 -419.271970  32.717 -1833.602633 -1844.824377 -1855.492657 -1705.238137
115465  gdb_115466                CCC1COC(C=O)=N1       2.86401    1.075320    0.820140   3.8024   75.63 -0.2607 -0.0753  0.1854  1395.8332  0.146815 -439.108761 -439.099709 -439.098764 -439.143608  31.746 -1764.965071 -1775.282574 -1785.357859 -1643.698330
115466  gdb_115467                CCC1OCC(C=O)=C1       4.99070    0.832570    0.757670   3.2045   82.35 -0.2468 -0.0650  0.1818  1515.3943  0.157999 -423.049046 -423.039846 -423.038902 -423.083830  32.768 -1876.097543 -1887.211355 -1897.880263 -1748.413894
115467  gdb_115468                COC1CCC(C=O)=C1       4.11453    0.869480    0.745230   3.3662   82.22 -0.2499 -0.0595  0.1904  1508.8246  0.158370 -423.042854 -423.033730 -423.032786 -423.077460  32.610 -1872.212007 -1883.373510 -1894.042418 -1744.416662
115468  gdb_115469                COC1OCC(C=O)=C1       4.85906    0.883130    0.810730   2.7358   74.31 -0.2630 -0.0712  0.1917  1407.0893  0.134570 -458.969548 -458.960713 -458.959769 -459.003822  30.946 -1689.878599 -1699.443719 -1708.926635 -1574.989859
115469  gdb_115470                OCC1CCC(C=O)=C1       3.70820    0.876490    0.736450   4.1673   81.66 -0.2453 -0.0517  0.1936  1506.1530  0.158936 -423.050991 -423.041880 -423.040936 -423.085463  32.924 -1877.318048 -1888.487708 -1899.156616 -1749.438616
115470  gdb_115471                OCC1CNC(C=O)=N1       3.54576    1.004240    0.837930   2.3864   72.77 -0.2361 -0.0766  0.1595  1336.9133  0.136735 -455.160264 -455.151644 -455.150700 -455.194134  31.136 -1648.679496 -1658.378903 -1667.861819 -1533.177052
115471  gdb_115472                OCC1COC(C=O)=N1       3.76863    0.971420    0.812770   1.8057   68.92 -0.2661 -0.0817  0.1844  1350.7676  0.124163 -475.034538 -475.026034 -475.025090 -475.068681  29.910 -1582.056238 -1590.939883 -1599.829803 -1473.462668
115472  gdb_115473                OCC1OCC(C=O)=C1       4.94019    0.848480    0.774620   1.9775   74.64 -0.2517 -0.0727  0.1791  1428.6013  0.135131 -458.971031 -458.962321 -458.961376 -459.005233  31.052 -1690.809195 -1700.452754 -1709.935042 -1575.875274
115473  gdb_115474                 CCC1=CC(CC1)OC       3.25262    0.874510    0.765990   1.1777   90.08 -0.2331  0.0245  0.2576  1615.2217  0.205225 -388.303013 -388.292933 -388.291989 -388.338837  36.618 -2171.454734 -2185.571176 -2198.612068 -2017.937795
115474  gdb_115475                 CCC1=CC(CO)CC1       3.36490    0.844370    0.719920   1.2297   89.57 -0.2235  0.0335  0.2570  1654.3459  0.205730 -388.309382 -388.299339 -388.298395 -388.344858  36.962 -2175.451339 -2189.590999 -2202.631891 -2021.716026
115475  gdb_115476                 CCC1=CC(CO)OC1       4.84010    0.803320    0.738530   3.1782   82.09 -0.2304  0.0140  0.2444  1592.5830  0.182048 -424.233108 -424.223449 -424.222504 -424.268443  35.062 -1991.255484 -2003.858375 -2015.712648 -1850.546631
115476  gdb_115477                 CCC1=CC(OC)OC1       4.84496    0.832350    0.766030   1.3219   82.70 -0.2459  0.0147  0.2605  1574.7014  0.181394 -424.232471 -424.222674 -424.221730 -424.267964  34.961 -1990.855761 -2003.372056 -2015.226956 -1850.246055
115477  gdb_115478                 CCC1=NC(CO)CO1       3.04956    0.991000    0.847430   2.4021   76.93 -0.2453  0.0171  0.2624  1433.4946  0.171400 -440.310171 -440.300771 -440.299826 -440.345488  33.728 -1891.009039 -1902.885274 -1914.146551 -1756.666265
115478  gdb_115479                 CCC1CCC(CC)=C1       3.33570    0.832990    0.712880   0.2428   96.87 -0.2240  0.0322  0.2562  1729.6808  0.229108 -352.387850 -352.377567 -352.376623 -352.423530  38.282 -2361.023948 -2376.790739 -2391.017623 -2194.301709
115479  gdb_115480                 CCC1CCC(CO)=C1       2.51293    0.986590    0.740490   1.5029   89.49 -0.2229  0.0346  0.2575  1600.9648  0.205449 -388.307399 -388.297305 -388.296361 -388.342851  37.079 -2174.206988 -2188.314646 -2201.355538 -2020.456616
115480  gdb_115481                 CCC1CCC(OC)=N1       2.52429    1.121640    0.815270   0.7794   84.88 -0.2426  0.0366  0.2792  1473.8862  0.194526 -404.380889 -404.371183 -404.370239 -404.415790  35.461 -2071.718453 -2085.180404 -2097.628300 -1923.999697
115481  gdb_115482                 CCC1CNC(OC)=N1       2.69633    1.111370    0.824150   1.4412   80.91 -0.2140  0.0602  0.2742  1443.7749  0.183484 -420.431524 -420.421923 -420.420979 -420.466346  34.784 -1954.888200 -1967.526859 -1979.381759 -1813.497245
115482  gdb_115483                 CCC1COC(CC)=N1       3.11154    0.952850    0.825150   1.0903   84.36 -0.2387  0.0288  0.2675  1524.6942  0.194185 -404.386595 -404.376673 -404.375729 -404.422517  35.549 -2075.299020 -2088.625428 -2101.073324 -1928.220950
115483  gdb_115484                 CCC1COC(CO)=N1       2.57326    1.113460    0.819360   3.0616   76.88 -0.2541  0.0192  0.2733  1429.9388  0.170813 -440.307861 -440.298302 -440.297357 -440.343084  34.098 -1889.559493 -1901.335955 -1912.597231 -1755.157733
115484  gdb_115485                 CCC1OCC(CC)=C1       4.79690    0.791340    0.727240   1.7308   89.94 -0.2241  0.0231  0.2472  1679.0208  0.204837 -388.310217 -388.300063 -388.299119 -388.346095  36.805 -2175.975309 -2190.045316 -2203.086208 -2022.492255
115485  gdb_115486                 CCC1OCC(CO)=C1       3.90046    0.853930    0.739060   2.3814   82.61 -0.2246  0.0251  0.2497  1583.5902  0.181133 -424.229268 -424.219309 -424.218364 -424.264841  35.595 -1988.845850 -2001.260488 -2013.114760 -1848.286344
115486  gdb_115487                 CNC1=NC(CO)CO1       3.77929    0.965140    0.815580   3.4913   75.00 -0.2176  0.0514  0.2690  1423.2694  0.160455 -456.360134 -456.350734 -456.349790 -456.395412  33.212 -1773.757100 -1784.744155 -1795.413063 -1645.767227
115487  gdb_115488                 COC1=NC(CO)CC1       2.50692    1.168760    0.834410   2.5720   77.39 -0.2459  0.0254  0.2713  1389.5082  0.171747 -440.305061 -440.295832 -440.294888 -440.339544  33.659 -1887.802468 -1899.786008 -1911.047912 -1752.936351
115488  gdb_115489                 COC1=NC(CO)CN1       2.65809    1.166090    0.846970   3.0017   73.51 -0.2222  0.0492  0.2714  1354.9356  0.160679 -456.355543 -456.346419 -456.345475 -456.389926  33.005 -1770.876206 -1782.036454 -1792.705362 -1642.324712
115489  gdb_115490                 COC1CCC(CO)=C1       2.73769    0.992980    0.759840   1.9808   82.84 -0.2320  0.0274  0.2594  1526.5892  0.181587 -424.222719 -424.212845 -424.211901 -424.258141  35.403 -1984.736293 -1997.204270 -2009.059170 -1844.082034
115490  gdb_115491                 COC1OCC(CO)=C1       3.75455    0.911700    0.785690   0.7065   74.84 -0.2527  0.0090  0.2616  1473.6912  0.158077 -460.152712 -460.143295 -460.142351 -460.187543  33.551 -1804.473038 -1815.450053 -1826.118961 -1676.562858
115491  gdb_115492                 OCC1CCC(CO)=C1       2.41559    1.061480    0.795510   3.2328   81.39 -0.2279  0.0217  0.2496  1469.2293  0.182348 -424.228928 -424.219127 -424.218183 -424.264264  35.636 -1988.632497 -2001.146281 -2013.001181 -1847.924271
115492  gdb_115493                 OCC1CNC(CO)=N1       2.47900    1.184710    0.860900   4.3657   73.36 -0.2330  0.0135  0.2465  1341.3076  0.160229 -456.350245 -456.340994 -456.340050 -456.384839  33.642 -1767.551663 -1778.632217 -1789.301125 -1639.132574
115493  gdb_115494                 OCC1COC(CO)=N1       2.57782    1.146070    0.835100   2.7236   69.54 -0.2583  0.0078  0.2661  1351.7233  0.147692 -476.230528 -476.221323 -476.220379 -476.265403  32.547 -1704.699107 -1714.919974 -1724.995886 -1583.193912
115494  gdb_115495                 OCC1OCC(CO)=C1       3.97897    0.863630    0.751650   4.0968   74.79 -0.2306  0.0160  0.2466  1499.4751  0.158275 -460.152164 -460.142673 -460.141729 -460.187260  33.884 -1804.129163 -1815.059742 -1825.728650 -1676.385273
115495  gdb_115496                  CCC1CC(CO)CO1       3.86257    0.822560    0.779650   1.7156   82.27 -0.2464  0.0770  0.3234  1585.1874  0.205979 -425.436299 -425.426366 -425.425422 -425.471818  36.552 -2118.417046 -2132.625105 -2145.665997 -1964.452693
115496  gdb_115497                  CCC1CC(CO1)OC       3.91453    0.849730    0.807810   1.6387   83.26 -0.2413  0.0865  0.3278  1568.6520  0.204931 -425.429764 -425.419665 -425.418721 -425.465703  36.403 -2114.316274 -2128.420167 -2141.461059 -1960.615475
115497  gdb_115498                  CCC1CCC(C1)OC       3.52871    0.828140    0.783600   0.9459   89.71 -0.2440  0.0854  0.3294  1641.1779  0.229079 -389.505981 -389.495690 -389.494746 -389.541959  37.938 -2298.476361 -2314.237504 -2328.464388 -2131.685096
115498  gdb_115499                  CCC1CCC(CC)C1       4.54337    0.720820    0.656170   0.0893   96.45 -0.2938  0.0813  0.3750  1864.5939  0.253066 -353.589705 -353.579112 -353.578168 -353.626027  39.592 -2487.347157 -2504.696526 -2520.109402 -2307.656817
115499  gdb_115500                  CCC1CCC(CC)O1       2.31818    1.086800    0.787290   1.1614   89.64 -0.2458  0.0843  0.3301  1575.0613  0.228948 -389.520039 -389.509656 -389.508711 -389.556432  38.114 -2307.297882 -2323.001295 -2337.227552 -2140.767034
115500  gdb_115501                  CCC1CCC(CO)C1       4.37723    0.742080    0.682960   1.2488   89.12 -0.2614  0.0793  0.3407  1749.7742  0.229610 -389.511038 -389.500744 -389.499800 -389.547006  38.316 -2301.649674 -2317.408935 -2331.635819 -2134.852134
115501  gdb_115502                  CCC1CCC(CO)O1       2.26566    1.172330    0.862050   2.7818   82.00 -0.2437  0.0786  0.3222  1436.3037  0.206179 -425.442809 -425.433035 -425.432091 -425.478224  36.334 -2122.502129 -2136.809962 -2149.850854 -1968.472515
115502  gdb_115503                  CCC1CCC(OC)O1       2.21805    1.291140    0.957570   0.5794   82.20 -0.2525  0.0882  0.3407  1357.4473  0.205563 -425.444730 -425.434858 -425.433914 -425.480051  36.229 -2123.707574 -2137.953911 -2150.994803 -1969.618974
115503  gdb_115504                  CCC1COC(C1)OC       3.76937    0.859720    0.823490   0.7909   82.39 -0.2534  0.0858  0.3392  1551.0693  0.205556 -425.439241 -425.429243 -425.428299 -425.474722  36.218 -2120.263177 -2134.430448 -2147.471340 -1966.274979
115504  gdb_115505                  CCC1COC(CC)C1       4.76942    0.755470    0.689910   1.6037   89.77 -0.2367  0.0828  0.3195  1764.3310  0.228896 -389.514607 -389.504212 -389.503268 -389.550762  38.109 -2303.889253 -2319.585136 -2333.812020 -2137.209058
115505  gdb_115506                  CCC1COC(CC)O1       3.70871    0.885050    0.757920   1.0642   82.87 -0.2501  0.0911  0.3412  1605.5827  0.204985 -425.446362 -425.436199 -425.435255 -425.482466  36.487 -2124.731669 -2138.795401 -2151.836293 -1971.134408
115506  gdb_115507                  CCC1COC(CO)C1       4.52111    0.779250    0.716190   2.9577   81.92 -0.2442  0.0756  0.3198  1654.7950  0.206252 -425.437661 -425.427837 -425.426893 -425.473202  36.284 -2119.271713 -2133.548170 -2146.589062 -1965.321165
115507  gdb_115508                  CCC1COC(CO)O1       2.24445    1.371450    1.082260   2.0968   74.72 -0.2505  0.0794  0.3299  1232.5011  0.182223 -461.367635 -461.358132 -461.357188 -461.402543  34.679 -1938.996535 -1951.696690 -1963.551590 -1797.763712
115508  gdb_115509                  CCC1OCC(CO)O1       3.07495    1.008210    0.855920   1.7510   75.11 -0.2528  0.0885  0.3413  1427.1921  0.182258 -461.368663 -461.359145 -461.358201 -461.403849  34.687 -1939.641614 -1952.332356 -1964.187256 -1798.583239
115509  gdb_115510                  COC1CC(CO)CO1       2.63374    1.098030    1.018280   1.3221   74.64 -0.2560  0.0779  0.3338  1305.5767  0.182354 -461.360756 -461.351017 -461.350073 -461.396277  34.830 -1934.679900 -1947.231963 -1959.086863 -1793.831740
115510  gdb_115511                  COC1CCC(C1)OC       4.81875    0.781620    0.706810   1.6383   83.22 -0.2429  0.0765  0.3194  1667.5304  0.205041 -425.420730 -425.410609 -425.409665 -425.457735  36.413 -2108.647358 -2122.737445 -2135.778337 -1955.615483
115511  gdb_115512                  COC1CCC(CO)C1       3.50914    0.847660    0.811260   0.6876   82.42 -0.2460  0.0809  0.3268  1543.6272  0.205770 -425.427246 -425.417282 -425.416338 -425.463185  36.586 -2112.736207 -2126.924813 -2139.965705 -1959.035407
115512  gdb_115513                  COC1CCC(CO)O1       2.15752    1.390030    0.998920   2.0224   74.62 -0.2530  0.0790  0.3319  1264.0638  0.182727 -461.367518 -461.358084 -461.357140 -461.402521  34.527 -1938.923116 -1951.666569 -1963.521469 -1797.749907
115513  gdb_115514                  COC1COC(C1)OC       4.84377    0.877850    0.816220   1.0954   76.03 -0.2498  0.0880  0.3378  1481.2158  0.181697 -461.353404 -461.343776 -461.342832 -461.388841  34.412 -1930.066454 -1942.688170 -1954.543070 -1789.165583
115514  gdb_115515                  COC1COC(CO)C1       2.66220    1.084970    1.012150   3.6042   75.11 -0.2402  0.0752  0.3155  1314.9697  0.182322 -461.352466 -461.342950 -461.342006 -461.387455  34.606 -1929.477851 -1942.169848 -1954.024748 -1788.295856
115515  gdb_115516                  OCC1CCC(CO)C1       4.34881    0.752110    0.694870   2.4715   81.96 -0.2608  0.0774  0.3382  1662.9332  0.206171 -425.432080 -425.422020 -425.421075 -425.468368  37.007 -2115.769585 -2129.897950 -2142.938215 -1962.287786
115516  gdb_115517                  OCC1CCC(CO)O1       2.26418    1.200600    0.875800   2.8236   74.53 -0.2517  0.0684  0.3201  1364.0127  0.183150 -461.364516 -461.355123 -461.354179 -461.399529  34.813 -1937.039334 -1949.808515 -1961.663415 -1795.872400
115517  gdb_115518                  OCC1COC(CO)C1       4.48361    0.791230    0.729170   3.6710   74.82 -0.2444  0.0675  0.3119  1569.8158  0.182830 -461.358621 -461.349035 -461.348091 -461.394077  34.969 -1933.340169 -1945.988240 -1957.843140 -1792.451221
115518  gdb_115519                  OCC1COC(CO)O1       2.22837    1.461620    1.115130   2.8963   67.37 -0.2536  0.0690  0.3226  1152.0220  0.159288 -497.290296 -497.281264 -497.280320 -497.324762  32.994 -1754.132384 -1765.350362 -1776.019270 -1625.737140
115519  gdb_115520                 CC1(CCC1CO)C#C       2.34115    1.129400    1.001290   1.4340   85.02 -0.2530  0.0497  0.3027  1321.6771  0.180245 -387.042912 -387.032830 -387.031886 -387.077665  37.841 -2008.581635 -2020.919717 -2032.774617 -1867.763596
115520  gdb_115521                 CC1(CCC1CO)C#N       2.36316    1.130610    1.006940   4.3353   79.49 -0.2768  0.0309  0.3078  1294.1620  0.170236 -403.151806 -403.142132 -403.141187 -403.186275  35.622 -1928.309429 -1940.014355 -1951.275631 -1793.690551
115521  gdb_115522                 CC1(CNC1CO)C#N       2.61642    1.090310    1.016670   3.4379   76.06 -0.2517  0.0244  0.2762  1269.0726  0.159601 -419.193302 -419.183923 -419.182979 -419.227711  34.387 -1805.744371 -1816.745232 -1827.414140 -1677.465216
115522  gdb_115523                 CC1(COC1CO)C#C       2.66802    1.075250    1.026410   2.2152   77.58 -0.2529  0.0379  0.2908  1278.3677  0.156870 -422.966520 -422.956805 -422.955861 -423.001332  35.742 -1824.311735 -1835.102380 -1845.771288 -1696.645657
115523  gdb_115524                 CC1(COC1CO)C#N       2.67687    1.077270    1.031050   3.4399   72.38 -0.2691  0.0172  0.2863  1252.2559  0.146596 -439.073190 -439.063803 -439.062859 -439.107913  33.665 -1742.643949 -1752.751236 -1762.827148 -1621.299396
115524  gdb_115525                 CC1(NCC1CO)C#N       2.73794    1.082560    1.029420   3.9469   76.08 -0.2485  0.0231  0.2716  1261.5673  0.158693 -419.191901 -419.182282 -419.181338 -419.226323  35.005 -1804.865231 -1815.715489 -1826.384397 -1676.594234
115525  gdb_115526                 CC1(OCC1CO)C#C       2.65765    1.060330    1.046150   2.4275   77.63 -0.2509  0.0291  0.2801  1278.4579  0.156126 -422.964321 -422.954343 -422.953399 -422.999707  36.185 -1822.931843 -1833.557453 -1844.226361 -1695.625954
115526  gdb_115527                 CC1(OCC1CO)C#N       2.69687    1.064340    1.050690   5.1147   72.27 -0.2749  0.0099  0.2849  1250.1763  0.145870 -439.070917 -439.061308 -439.060364 -439.105856  34.145 -1741.217621 -1751.185601 -1761.261513 -1620.008610
115527  gdb_115528                 CCC1CCC1(C)C#C       2.30441    1.125440    0.995560   0.7114   92.21 -0.2499  0.0525  0.3024  1381.1890  0.203718 -351.123494 -351.113215 -351.112271 -351.158321  39.105 -2195.480799 -2209.472994 -2222.513886 -2041.594256
115528  gdb_115529                 CCC1CCC1(C)C#N       2.32002    1.127090    1.001390   4.1675   86.64 -0.2944  0.0335  0.3278  1353.7927  0.193713 -367.232768 -367.222882 -367.221938 -367.267376  36.889 -2115.447046 -2128.796672 -2141.244568 -1967.800453
115529  gdb_115530                 CCC1CCC1(N)C#N       2.38260    1.129890    1.004480   4.4843   83.32 -0.2545  0.0289  0.2834  1330.1615  0.182480 -383.273765 -383.263924 -383.262980 -383.308429  36.593 -1992.568861 -2005.057545 -2016.912445 -1851.334783
115530  gdb_115531                 CCC1CCC1(O)C#C       2.42705    1.139930    0.994710   0.9976   85.43 -0.2536  0.0368  0.2903  1337.0066  0.179900 -387.049422 -387.039334 -387.038390 -387.084219  37.944 -2012.666719 -2025.001036 -2036.855936 -1871.876290
115531  gdb_115532                 CCC1CCC1(O)C#N       2.43909    1.142270    1.000300   3.4110   80.01 -0.2881  0.0177  0.3058  1309.8819  0.169733 -403.156461 -403.146774 -403.145830 -403.191017  35.791 -1931.230484 -1942.927251 -1954.189155 -1796.666199
115532  gdb_115533                 CCC1CNC1(C)C#N       2.65244    1.072170    1.027920   3.2484   83.32 -0.2475  0.0252  0.2727  1324.7861  0.182165 -383.272367 -383.262544 -383.261600 -383.306926  36.262 -1991.691603 -2004.191582 -2016.046482 -1850.391637
115533  gdb_115534                 CCC1COC1(C)C#C       2.52440    1.077140    1.023950   1.9927   84.83 -0.2489  0.0284  0.2773  1342.8950  0.179525 -387.044912 -387.034708 -387.033764 -387.080411  37.499 -2009.836653 -2022.098179 -2033.953079 -1869.486735
115534  gdb_115535                 CCC1COC1(C)C#N       2.59178    1.063870    1.040500   4.5313   79.41 -0.2737  0.0104  0.2841  1314.3321  0.169253 -403.151831 -403.141947 -403.141003 -403.187559  35.433 -1928.325117 -1939.898265 -1951.160169 -1794.496272
115535  gdb_115536                 CCC1NCC1(N)C#N       2.51609    1.121170    1.014320   3.7472   80.20 -0.2469  0.0256  0.2726  1303.3193  0.171423 -399.315147 -399.305517 -399.304572 -399.349632  35.630 -1869.932267 -1881.664175 -1892.925452 -1734.963239
115536  gdb_115537                 CCC1NCC1(O)C#N       2.60367    1.114140    1.016770   2.5436   76.90 -0.2428  0.0123  0.2551  1285.8198  0.158311 -419.194853 -419.185232 -419.184288 -419.229429  35.075 -1806.717638 -1817.566641 -1828.235549 -1678.543277
115537  gdb_115538                 CCC1OCC1(C)C#C       2.55302    1.089270    1.019190   1.2026   85.15 -0.2484  0.0432  0.2916  1336.8958  0.179891 -387.046213 -387.036128 -387.035184 -387.081187  37.338 -2010.653043 -2022.989242 -2034.844142 -1869.973682
115538  gdb_115539                 CCC1OCC1(C)C#N       2.56560    1.091940    1.024600   3.1318   79.84 -0.2659  0.0227  0.2886  1309.6443  0.169667 -403.153720 -403.143989 -403.143045 -403.188485  35.243 -1929.510481 -1941.179639 -1952.441543 -1795.077346
115539  gdb_115540                 CCC1OCC1(N)C#N       2.64328    1.092890    1.028650   3.3004   76.51 -0.2630  0.0181  0.2812  1286.1631  0.158446 -419.195045 -419.185343 -419.184399 -419.230088  34.928 -1806.838119 -1817.636294 -1828.305202 -1678.956805
115540  gdb_115541                 CCC1OCC1(O)C#C       2.76972    1.081070    1.028730   2.1742   78.43 -0.2500  0.0223  0.2723  1292.2309  0.155788 -422.970925 -422.960865 -422.959920 -423.006444  36.312 -1827.075912 -1837.650066 -1848.318347 -1699.853483
115541  gdb_115542                 CCC1OCC1(O)C#N       2.75683    1.089900    1.029960   2.2768   73.27 -0.2691  0.0023  0.2714  1266.2473  0.145548 -439.075676 -439.066071 -439.065127 -439.110656  34.202 -1744.203936 -1754.174427 -1764.250339 -1623.020653
115542  gdb_115543                 CCN1CCC1(C)C#N       2.17466    1.289680    1.142040   3.2897   83.65 -0.2333  0.0272  0.2605  1248.0340  0.181421 -383.271560 -383.261653 -383.260709 -383.306258  36.260 -1991.185203 -2003.632472 -2015.487372 -1849.972461
115543  gdb_115544                 CNC1CCC1(O)C#N       2.42678    1.200940    1.031060   4.1647   77.16 -0.2242  0.0161  0.2403  1260.9067  0.158523 -419.193679 -419.184112 -419.183168 -419.228015  35.154 -1805.980942 -1816.863831 -1827.532739 -1677.655979
115544  gdb_115545                 CNC1CNC1(C)C#N       2.65197    1.109030    1.064040   3.6656   80.53 -0.2337  0.0245  0.2582  1277.9132  0.170822 -399.309402 -399.299572 -399.298628 -399.344262  35.620 -1866.327228 -1877.933634 -1889.195538 -1731.593515
115545  gdb_115546                 CNC1COC1(C)C#N       2.45511    1.140820    1.058650   5.0884   76.68 -0.2411  0.0081  0.2492  1270.0868  0.157909 -419.188626 -419.178793 -419.177849 -419.224040  34.874 -1802.810139 -1813.526110 -1824.195018 -1675.161631
115546  gdb_115547                 COC1CCC1(C)C#C       2.36184    1.201480    1.054750   1.4025   85.70 -0.2465  0.0524  0.2989  1291.3961  0.179738 -387.040523 -387.030422 -387.029478 -387.075337  37.503 -2007.082516 -2019.408676 -2031.263576 -1866.302755
115547  gdb_115548                 COC1CCC1(C)C#N       2.36436    1.207760    1.061420   4.4888   80.24 -0.2647  0.0331  0.2978  1264.0373  0.169675 -403.149408 -403.139689 -403.138745 -403.184057  35.311 -1926.804663 -1938.481350 -1949.743254 -1792.298736
115548  gdb_115549                 COC1CCC1(N)C#N       1.97408    1.525640    1.122950   2.2878   76.73 -0.2608  0.0275  0.2883  1175.5362  0.158715 -419.194524 -419.184888 -419.183944 -419.229047  34.967 -1806.511187 -1817.350778 -1828.019686 -1678.303568
115549  gdb_115550                 COC1CCC1(O)C#C       2.02265    1.544750    1.135500   1.7552   78.50 -0.2384  0.0311  0.2695  1168.2325  0.156014 -422.964182 -422.954378 -422.953434 -422.998661  36.260 -1822.844619 -1833.579415 -1844.248323 -1694.969580
115550  gdb_115551                 COC1CCC1(O)C#N       2.02766    1.548380    1.140870   2.4110   73.31 -0.2619  0.0121  0.2741  1144.7881  0.145741 -439.070911 -439.061474 -439.060530 -439.105223  34.162 -1741.213856 -1751.289768 -1761.365680 -1619.611397
115551  gdb_115552                 COC1CNC1(C)C#N       2.68432    1.138580    1.090490   3.3983   77.05 -0.2466  0.0212  0.2678  1238.6551  0.158045 -419.186748 -419.177087 -419.176143 -419.221368  34.712 -1801.631677 -1812.455580 -1823.124488 -1673.484927
115552  gdb_115553                 COC1COC1(C)C#C       2.59198    1.150880    1.082480   2.2953   78.54 -0.2523  0.0260  0.2783  1252.7652  0.155440 -422.960303 -422.950296 -422.949352 -422.995666  35.904 -1820.410512 -1831.017924 -1841.686832 -1693.090191
115553  gdb_115554                 COC1COC1(C)C#N       2.62509    1.148010    1.092400   4.6913   73.19 -0.2764  0.0066  0.2830  1225.7481  0.145175 -439.066580 -439.056927 -439.055982 -439.101720  33.860 -1738.496114 -1748.436484 -1758.511769 -1617.413233
115554  gdb_115555                 NC1(CCC1CO)C#N       2.71893    1.080090    1.031580   3.9231   75.89 -0.2666  0.0260  0.2926  1259.1521  0.159177 -419.195933 -419.186316 -419.185372 -419.230425  35.227 -1807.395347 -1818.246861 -1828.915769 -1679.168276
115555  gdb_115556                 NC1(CNC1CO)C#N       2.73388    1.084040    1.023240   2.4068   72.87 -0.2460  0.0196  0.2656  1245.1300  0.148561 -435.236848 -435.227531 -435.226587 -435.271318  33.987 -1684.465707 -1694.616292 -1704.692204 -1562.602204
115556  gdb_115557                 NC1(COC1CO)C#N       2.82499    1.073460    1.038310   2.9645   69.21 -0.2646  0.0100  0.2746  1225.3456  0.135586 -455.117249 -455.107928 -455.106984 -455.152142  33.233 -1621.687196 -1630.946719 -1640.429635 -1506.826694
115557  gdb_115558                 OCC1CCC1(O)C#C       2.46570    1.143730    1.001260   1.1519   78.13 -0.2551  0.0337  0.2889  1277.3853  0.156469 -422.969150 -422.959259 -422.958315 -423.003846  36.680 -1825.962084 -1836.642287 -1847.311195 -1698.223214
115558  gdb_115559                 OCC1CCC1(O)C#N       2.48258    1.145880    1.006830   3.3720   72.76 -0.2718  0.0145  0.2864  1250.2341  0.146216 -439.075841 -439.066328 -439.065384 -439.110343  34.566 -1744.307475 -1754.335696 -1764.411608 -1622.824243
115559  gdb_115560                 OCC1NCC1(O)C#C       2.91098    1.084720    1.027960   3.7398   74.30 -0.2363  0.0188  0.2551  1240.3001  0.145802 -439.010550 -439.000912 -438.999968 -439.045278  35.366 -1703.336785 -1713.286568 -1723.362480 -1581.995370
115560  gdb_115561                 OCC1NCC1(O)C#N       2.90759    1.089220    1.031570   2.6531   69.14 -0.2521 -0.0013  0.2507  1214.6726  0.135509 -455.115503 -455.106293 -455.105348 -455.150093  33.287 -1620.591566 -1629.920742 -1639.403031 -1505.540928
115561  gdb_115562                 OCC1OCC1(O)C#C       2.90057    1.076110    1.042780   2.7677   70.69 -0.2510  0.0138  0.2648  1226.0205  0.133132 -458.892275 -458.882831 -458.881887 -458.926825  34.467 -1641.389096 -1650.572063 -1660.054979 -1526.673549
115562  gdb_115563                 OCC1OCC1(O)C#N       2.94120    1.084470    1.035110   3.0525   65.80 -0.2680 -0.0074  0.2606  1202.0733  0.122522 -474.995586 -474.986389 -474.985445 -475.030224  32.599 -1557.613507 -1566.062289 -1574.952209 -1449.330554
115563  gdb_115564                 CC1(CCC1CO)C=O       2.43696    1.100960    0.953270   2.3800   79.39 -0.2462 -0.0222  0.2240  1334.5457  0.180371 -424.222567 -424.212544 -424.211599 -424.257771  36.487 -1984.640912 -1997.015390 -2008.869662 -1843.849855
115564  gdb_115565                 CC1(COC1CO)C=O       2.93763    1.040630    0.972170   1.8193   72.02 -0.2538 -0.0331  0.2206  1288.0477  0.157050 -460.145920 -460.136303 -460.135359 -460.180920  34.387 -1800.210997 -1811.062510 -1821.731418 -1672.406866
115565  gdb_115566                 CC1(OCC1CO)C=O       2.37151    1.138840    1.082440   3.0821   71.86 -0.2412 -0.0289  0.2122  1244.6019  0.156125 -460.145119 -460.135161 -460.134217 -460.180719  35.033 -1799.708362 -1810.345895 -1821.014803 -1672.280737
115566  gdb_115567                 CCC1CCC1(C)C=O       2.41151    1.047840    1.019060   2.7278   86.50 -0.2430 -0.0187  0.2242  1381.5086  0.203614 -388.302293 -388.291945 -388.291001 -388.337914  37.879 -2171.002927 -2184.951197 -2197.992090 -2017.358604
115567  gdb_115568                 CCC1CCC1(O)C=O       2.28893    1.123370    1.068350   2.8652   79.17 -0.2492 -0.0290  0.2202  1309.8780  0.179534 -424.228860 -424.218605 -424.217661 -424.264647  36.941 -1988.589826 -2000.818722 -2012.673622 -1848.164607
115568  gdb_115569                 CCC1COC1(C)C=O       2.67911    1.081700    1.007790   3.7465   79.34 -0.2376 -0.0233  0.2143  1329.0090  0.179574 -424.222392 -424.212268 -424.211324 -424.257914  36.247 -1984.531098 -1996.842197 -2008.697097 -1843.939589
115569  gdb_115570                 CCC1OCC1(C)C=O       2.72459    1.072030    0.995960   3.1727   79.58 -0.2518 -0.0278  0.2240  1334.2939  0.179877 -424.223923 -424.213825 -424.212881 -424.259573  36.074 -1985.491814 -1997.819229 -2009.674129 -1844.980626
115570  gdb_115571                 CCC1OCC1(O)C=O       2.50685    1.119270    1.084020   2.6373   72.32 -0.2588 -0.0393  0.2195  1260.3338  0.155780 -460.150592 -460.140597 -460.139653 -460.186523  35.104 -1803.142719 -1813.757034 -1824.425942 -1675.922799
115571  gdb_115572                 COC1CCC1(C)C=O       2.50276    1.116050    1.064730   2.6595   80.07 -0.2419 -0.0197  0.2222  1293.6442  0.179647 -424.219886 -424.209725 -424.208781 -424.255458  36.254 -1982.958560 -1995.246442 -2007.101342 -1842.398427
115572  gdb_115573                 COC1CCC1(O)C=O       2.07555    1.442690    1.194340   2.3774   72.67 -0.2444 -0.0308  0.2136  1151.5470  0.156459 -460.149816 -460.140228 -460.139284 -460.184632  34.659 -1802.655772 -1813.525483 -1824.194391 -1674.736180
115573  gdb_115574                 COC1CNC1(C)C=O       2.79195    1.131350    1.042370   2.5430   76.78 -0.2266 -0.0291  0.1975  1265.1915  0.168488 -440.260752 -440.250821 -440.249877 -440.295938  35.371 -1859.998172 -1871.541200 -1882.803104 -1725.573194
115574  gdb_115575                 COC1COC1(C)C=O       1.94451    1.570890    1.141150   1.6968   72.30 -0.2466 -0.0345  0.2121  1159.9100  0.155548 -460.141827 -460.131810 -460.130866 -460.178313  34.739 -1797.642603 -1808.243112 -1818.912020 -1670.770950
115575  gdb_115576                 OCC1CCC1(O)C=O       2.42074    1.100960    1.059410   2.7973   72.30 -0.2445 -0.0340  0.2105  1259.0897  0.156216 -460.148491 -460.138512 -460.137568 -460.183990  35.603 -1801.824323 -1812.448677 -1823.117585 -1674.333319
115576  gdb_115577                 OCC1NCC1(O)C=O       2.70965    1.168920    1.037450   1.6136   68.44 -0.2396 -0.0395  0.2001  1204.4495  0.145946 -476.191527 -476.182093 -476.181149 -476.226379  33.966 -1680.225629 -1690.302796 -1700.378708 -1558.706001
115577  gdb_115578                 OCC1OCC1(O)C=O       2.85974    1.120020    1.021760   3.1045   65.54 -0.2554 -0.0488  0.2065  1209.9511  0.132946 -496.069743 -496.060273 -496.059328 -496.104803  33.418 -1616.076011 -1625.242035 -1634.724323 -1501.424469
115578  gdb_115579                  CC1(CO)CCC1CO       3.00286    0.972270    0.894340   0.9555   81.61 -0.2603  0.0704  0.3307  1415.5492  0.204049 -425.405879 -425.395334 -425.394389 -425.441180  39.082 -2099.328222 -2113.152245 -2126.192510 -1945.227072
115579  gdb_115580                  CC1(CO)COC1CO       3.23009    0.982840    0.904830   2.7073   74.30 -0.2461  0.0598  0.3059  1365.8362  0.180923 -461.332663 -461.322577 -461.321633 -461.367655  36.877 -1917.051290 -1929.385607 -1941.240507 -1775.871178
115580  gdb_115581                  CC1(CO)OCC1CO       3.19955    0.980730    0.910570   2.8062   74.35 -0.2460  0.0643  0.3103  1366.0510  0.180860 -461.336646 -461.326579 -461.325635 -461.371796  36.859 -1919.550659 -1931.896898 -1943.751798 -1778.469693
115581  gdb_115582                  CCC1(C)CCC1CO       2.42509    1.012990    0.944130   1.3788   88.79 -0.2592  0.0762  0.3354  1456.1059  0.227589 -389.483157 -389.472416 -389.471471 -389.518575  40.330 -2284.154095 -2299.632860 -2313.859116 -2117.011426
115582  gdb_115583                  CCC1(C)CCC1OC       2.37215    1.094320    1.007430   0.9213   89.48 -0.2422  0.0845  0.3267  1416.4995  0.227073 -389.481473 -389.470730 -389.469786 -389.516924  39.992 -2283.097370 -2298.574880 -2312.801764 -2115.975408
115583  gdb_115584                  CCC1(C)COC1CO       2.64174    1.041980    0.935540   2.7647   81.22 -0.2453  0.0628  0.3081  1404.0273  0.204418 -425.409312 -425.398997 -425.398053 -425.444754  38.117 -2101.482460 -2115.450811 -2128.491703 -1947.469789
115584  gdb_115585                  CCC1(C)OCC1CO       2.58155    1.027890    0.949970   2.3824   81.68 -0.2389  0.0683  0.3073  1407.8287  0.203643 -425.411195 -425.400536 -425.399591 -425.447276  38.730 -2102.664060 -2116.416547 -2129.456812 -1949.052367
115585  gdb_115586                  CCC1(C)OCC1OC       2.50030    1.112620    1.018280   1.9609   82.46 -0.2421  0.0759  0.3180  1367.3569  0.203027 -425.407603 -425.396971 -425.396026 -425.443514  38.412 -2100.410047 -2114.179477 -2127.219742 -1946.691678
115586  gdb_115587                  CCC1(O)CCC1CO       2.52394    1.025810    0.944760   2.1265   81.80 -0.2507  0.0703  0.3211  1409.7147  0.203825 -425.413634 -425.403097 -425.402153 -425.448926  39.269 -2104.194554 -2118.023598 -2131.064490 -1950.087756
115587  gdb_115588                  CCC1(O)CCC1OC       2.45989    1.107470    1.005040   1.2058   82.47 -0.2423  0.0708  0.3131  1373.3618  0.203274 -425.411195 -425.400632 -425.399688 -425.446620  38.951 -2102.664060 -2116.476788 -2129.517680 -1948.640721
115588  gdb_115589                  CCC1(O)COC1CO       2.71880    1.031820    0.950170   3.6732   74.50 -0.2477  0.0499  0.2976  1362.8742  0.180247 -461.337127 -461.326863 -461.325919 -461.372826  37.275 -1919.852490 -1932.075111 -1943.930011 -1779.116027
115589  gdb_115590                  CCC1CCC1(C)CC       2.67043    0.961830    0.884510   0.1083   95.94 -0.2726  0.0802  0.3528  1557.0605  0.250955 -353.563980 -353.552995 -353.552050 -353.599748  41.595 -2471.204488 -2488.307873 -2503.720122 -2291.166508
115590  gdb_115591                  CCC1CCC1(C)CO       2.73628    0.968780    0.889870   1.3520   88.93 -0.2609  0.0739  0.3349  1492.6815  0.227544 -389.486195 -389.475432 -389.474488 -389.521727  40.303 -2286.060468 -2301.525427 -2315.752311 -2118.989334
115591  gdb_115592                  CCC1CCC1(C)OC       2.68554    1.015840    0.930450   0.9501   89.35 -0.2408  0.0847  0.3255  1470.8144  0.227012 -389.483558 -389.472839 -389.471895 -389.519008  40.067 -2284.405726 -2299.898296 -2314.125180 -2117.283137
115592  gdb_115593                  CCC1CCC1(O)CC       2.80021    0.989640    0.891010   1.3148   89.13 -0.2514  0.0674  0.3188  1503.2934  0.227191 -389.494314 -389.483522 -389.482578 -389.529902  40.540 -2291.155213 -2306.601975 -2320.828859 -2124.119220
115593  gdb_115594                  CCC1CCC1(O)CO       3.05495    0.988910    0.901420   2.2162   81.83 -0.2461  0.0620  0.3080  1429.4720  0.204159 -425.418277 -425.407945 -425.407000 -425.453327  38.851 -2107.108079 -2121.065761 -2134.106026 -1952.849424
115594  gdb_115595                  CCC1COC1(C)CC       2.96450    0.953010    0.900540   1.6967   88.77 -0.2379  0.0805  0.3183  1508.9789  0.226999 -389.491677 -389.480778 -389.479834 -389.528192  40.021 -2289.500472 -2304.880090 -2319.106974 -2123.046180
115595  gdb_115596                  CCC1COC1(C)CO       3.11259    0.972220    0.906420   2.6050   81.38 -0.2448  0.0724  0.3172  1434.4282  0.204221 -425.416534 -425.406213 -425.405268 -425.451957  38.174 -2106.014330 -2119.978916 -2133.019180 -1951.989736
115596  gdb_115597                  CCC1OCC1(C)CC       2.95255    0.952270    0.897050   1.7504   88.98 -0.2390  0.0755  0.3145  1510.8347  0.227224 -389.488128 -389.477312 -389.476368 -389.524235  39.830 -2287.273443 -2302.705144 -2316.932028 -2120.563127
115597  gdb_115598                  CCC1OCC1(C)CO       3.10182    0.973600    0.902640   2.0372   81.82 -0.2404  0.0677  0.3082  1435.6702  0.203698 -425.410863 -425.400232 -425.399288 -425.446631  38.634 -2102.455727 -2116.225784 -2129.266676 -1948.647623
115598  gdb_115599                  CCC1OCC1(C)OC       2.96247    1.003550    0.942410   1.9500   82.46 -0.2418  0.0748  0.3166  1426.5179  0.203131 -425.405433 -425.394877 -425.393932 -425.441069  38.374 -2099.048353 -2112.865474 -2125.905738 -1945.157418
115599  gdb_115600                  CCC1OCC1(O)CC       3.16809    0.980730    0.903960   2.3981   82.08 -0.2428  0.0565  0.2993  1452.2639  0.203310 -425.417360 -425.406731 -425.405787 -425.453130  38.837 -2106.532653 -2120.303965 -2133.344857 -1952.725804
115600  gdb_115601                  CCC1OCC1(O)CO       3.25973    0.993150    0.910550   3.0949   74.99 -0.2427  0.0530  0.2956  1385.0954  0.180398 -461.341805 -461.331666 -461.330721 -461.377025  37.071 -1922.787977 -1935.089036 -1946.943309 -1781.750937
115601  gdb_115602                  COC1(C)CCC1CO       2.46826    1.141110    0.980550   1.3640   81.87 -0.2417  0.0808  0.3225  1352.0785  0.203558 -425.403752 -425.393259 -425.392315 -425.438953  38.802 -2097.993510 -2111.850164 -2124.891056 -1943.829609
115602  gdb_115603                  COC1(C)COC1CO       2.62842    1.136980    0.998990   3.5268   74.68 -0.2451  0.0593  0.3044  1305.1139  0.180241 -461.327942 -461.317850 -461.316906 -461.363102  36.652 -1914.088820 -1926.419372 -1938.274272 -1773.014129
115603  gdb_115604                  COC1CCC1(C)CO       2.74340    1.031150    0.935100   1.4075   82.19 -0.2432  0.0712  0.3144  1401.0598  0.203617 -425.404227 -425.393649 -425.392705 -425.439843  38.701 -2098.291577 -2112.094893 -2125.135785 -1944.388092
115604  gdb_115605                  COC1CCC1(C)OC       2.73401    1.086810    0.981850   1.1643   82.88 -0.2371  0.0868  0.3239  1376.0900  0.202886 -425.400661 -425.390063 -425.389119 -425.436241  38.545 -2096.053880 -2109.844645 -2122.885537 -1942.127805
115605  gdb_115606                  COC1CCC1(O)CO       2.85770    1.068770    0.942000   2.3217   75.77 -0.2390  0.0609  0.2999  1350.1854  0.180134 -461.330029 -461.319847 -461.318903 -461.365204  37.252 -1915.398431 -1927.672507 -1939.527408 -1774.333153
115606  gdb_115607                  COC1COC1(C)CO       3.16275    1.032190    0.955090   3.1454   75.22 -0.2490  0.0658  0.3148  1341.9891  0.180040 -461.331712 -461.321549 -461.320605 -461.367056  36.653 -1916.454529 -1928.740528 -1940.595428 -1775.495300
115607  gdb_115608                  OCC1CCC1(O)CO       3.16197    0.993940    0.905030   1.6606   74.58 -0.2465  0.0599  0.3064  1362.1892  0.180822 -461.339086 -461.328974 -461.328029 -461.373987  37.562 -1921.081780 -1933.399782 -1945.254055 -1779.844565
115608  gdb_115609                  OCC1OCC1(O)CO       3.41573    0.998220    0.914010   4.0915   67.48 -0.2461  0.0460  0.2921  1316.2480  0.157572 -497.263505 -497.253842 -497.252898 -497.298244  35.339 -1737.320790 -1748.142810 -1758.811718 -1609.096856
115609  gdb_115610                  CC1CC11CCC1CO       2.69257    1.055330    0.934280   1.3574   86.20 -0.2536  0.0772  0.3308  1397.6153  0.204757 -388.264015 -388.254032 -388.253088 -388.299218  37.255 -2146.983138 -2161.160449 -2174.201341 -1993.076516
115610  gdb_115611                  CC1CC11COC1CO       2.87811    1.056400    0.958520   2.7883   78.80 -0.2431  0.0599  0.3030  1343.4813  0.181535 -424.189013 -424.179549 -424.178605 -424.223579  35.096 -1963.585475 -1976.310730 -1988.165630 -1822.394068
115611  gdb_115612                  CC1CC11OCC1CO       2.82855    1.066110    0.959480   2.1904   79.20 -0.2222  0.0676  0.2899  1344.2675  0.180772 -424.186616 -424.176820 -424.175875 -424.221865  35.675 -1962.081336 -1974.598258 -1986.452531 -1821.318517
115612  gdb_115613                  CC1NC11CCC1CO       2.05075    1.422620    1.033030   1.9871   82.62 -0.2312  0.0578  0.2890  1272.7883  0.193891 -404.312472 -404.302837 -404.301893 -404.346916  36.298 -2028.786170 -2042.292674 -2054.740570 -1880.780642
115613  gdb_115614                  CC1NC11COC1CO       2.97133    1.049360    0.941900   1.9389   75.47 -0.2446  0.0517  0.2963  1333.9480  0.170130 -440.233462 -440.224138 -440.223194 -440.267912  34.335 -1842.873451 -1854.797377 -1866.059281 -1707.986627
115614  gdb_115615                  CC1OC11CCC1CO       2.80647    1.055510    0.909800   2.3630   79.24 -0.2554  0.0728  0.3282  1376.1770  0.180678 -424.196313 -424.186620 -424.185675 -424.231073  35.753 -1968.166291 -1980.747846 -1992.602119 -1827.096620
115615  gdb_115616                  CC1OC11COC1CO       3.09782    1.038530    0.930240   2.6981   71.78 -0.2542  0.0561  0.3104  1326.3861  0.157264 -460.117983 -460.108722 -460.107778 -460.152435  33.688 -1782.680278 -1793.755184 -1804.424092 -1654.532273
115616  gdb_115617                  CCC1CCC11CC1C       2.20159    1.222170    0.942580   0.1015   93.50 -0.2503  0.0838  0.3341  1419.7389  0.228261 -352.343868 -352.333718 -352.332774 -352.379016  38.504 -2333.424847 -2349.275097 -2363.501981 -2166.368773
115617  gdb_115618                  CCC1CCC11CC1O       2.34896    1.169520    0.978490   1.2243   86.36 -0.2469  0.0787  0.3256  1364.8274  0.204565 -388.265763 -388.255858 -388.254914 -388.301062  37.314 -2148.080024 -2162.306280 -2175.347172 -1994.233642
115618  gdb_115619                  CCC1CCC11OC1C       2.36926    1.184220    0.966660   1.6528   86.18 -0.2522  0.0775  0.3297  1377.8993  0.204065 -388.275900 -388.265971 -388.265027 -388.310925  37.044 -2154.441082 -2168.652279 -2181.693171 -2000.422763
115619  gdb_115620                  CCC1COC11CC1C       2.39377    1.166920    0.955410   1.7271   86.14 -0.2196  0.0746  0.2942  1387.2858  0.204282 -388.266058 -388.256127 -388.255183 -388.301138  36.951 -2148.265139 -2162.475080 -2175.515972 -1994.281333
115620  gdb_115621                  CCC1COC11CC1O       2.42872    1.188110    0.973390   1.5757   79.10 -0.2236  0.0658  0.2894  1325.8870  0.180738 -424.187198 -424.177596 -424.176652 -424.221970  35.694 -1962.446546 -1975.085205 -1986.940105 -1821.384406
115621  gdb_115622                  CCC1OCC11CC1C       2.46865    1.155720    0.962760   1.7575   86.37 -0.2375  0.0776  0.3151  1380.5611  0.204477 -388.267164 -388.257281 -388.256337 -388.302072  36.780 -2148.959164 -2163.199226 -2176.240118 -1994.867426
115622  gdb_115623                  CCC1OCC11CC1O       2.49794    1.181570    0.980610   2.8781   79.34 -0.2378  0.0715  0.3094  1318.1913  0.180873 -424.188521 -424.178939 -424.177995 -424.223183  35.537 -1963.276741 -1975.927950 -1987.782850 -1822.145574
115623  gdb_115624                  CCC1OCC11CN1C       2.56559    1.176870    0.984400   1.7960   83.20 -0.2331  0.0760  0.3091  1336.3512  0.192780 -404.300922 -404.291264 -404.290320 -404.335500  35.811 -2021.538441 -2035.030512 -2047.478408 -1873.617000
115624  gdb_115625                  CCC1OCC11NC1C       2.52690    1.161560    0.960110   1.8335   83.01 -0.2388  0.0651  0.3038  1361.8193  0.193038 -404.312077 -404.302305 -404.301360 -404.346974  36.008 -2028.538304 -2041.958839 -2054.406108 -1880.817038
115625  gdb_115626                  CCC1OCC11OC1C       2.54533    1.187800    0.965650   1.8199   79.27 -0.2493  0.0762  0.3255  1334.5593  0.180223 -424.197246 -424.187554 -424.186610 -424.232097  35.342 -1968.751757 -1981.333940 -1993.188840 -1827.739189
115626  gdb_115627                  CN1CC11CCC1CO       2.71760    1.109420    0.971260   1.2227   83.02 -0.2245  0.0785  0.3030  1338.3809  0.193059 -404.299637 -404.289850 -404.288906 -404.334566  36.282 -2020.732092 -2034.143215 -2046.591111 -1873.030906
115627  gdb_115628                  CN1CC11COC1CO       2.90880    1.110000    0.996570   3.2261   75.70 -0.2363  0.0579  0.2942  1284.9757  0.169876 -440.222774 -440.213540 -440.212596 -440.257044  34.096 -1836.166635 -1848.147037 -1859.408941 -1701.166859
115628  gdb_115629                  COC1CCC11CC1C       2.15907    1.386770    1.010150   1.0201   87.28 -0.2406  0.0818  0.3224  1311.5929  0.204546 -388.261816 -388.251986 -388.251041 -388.296527  36.775 -2145.603246 -2159.876565 -2172.916830 -1991.387889
115629  gdb_115630                  COC1CCC11CC1O       2.14517    1.458350    1.032820   2.1239   79.78 -0.2264  0.0717  0.2981  1243.2745  0.181013 -424.182013 -424.172463 -424.171519 -424.216556  35.546 -1959.192912 -1971.864201 -1983.719101 -1817.987072
115630  gdb_115631                  COC1CCC11CN1C       2.24563    1.400790    1.032060   1.7571   84.00 -0.2231  0.0743  0.2974  1271.3102  0.192894 -404.296334 -404.286707 -404.285763 -404.330770  35.807 -2018.659430 -2032.170954 -2044.618850 -1870.648882
115631  gdb_115632                  COC1CCC11NC1C       2.21032    1.383040    0.997320   2.0777   83.94 -0.2307  0.0765  0.3071  1301.5213  0.192938 -404.302289 -404.292548 -404.291604 -404.337090  36.040 -2022.396246 -2035.836234 -2048.284130 -1874.614739
115632  gdb_115633                  COC1CCC11OC1C       2.22025    1.425990    1.004290   2.4895   80.20 -0.2479  0.0676  0.3155  1273.7468  0.180133 -424.187884 -424.178223 -424.177279 -424.222608  35.380 -1962.877017 -1975.478653 -1987.333553 -1821.784756
115633  gdb_115634                  COC1COC11CC1C       2.33135    1.303700    1.012560   2.0549   79.95 -0.2245  0.0692  0.2937  1288.8453  0.180273 -424.180497 -424.170787 -424.169843 -424.215461  35.339 -1958.241608 -1970.812496 -1982.667396 -1817.299949
115634  gdb_115635                  COC1COC11CC1O       2.38631    1.308800    1.032610   1.4140   72.92 -0.2282  0.0630  0.2912  1233.1758  0.156638 -460.101176 -460.091767 -460.090823 -460.135819  34.128 -1772.133734 -1783.115769 -1793.784677 -1644.105583
115635  gdb_115636                  OCC1CCC11CC1O       2.44333    1.151440    0.982170   2.1999   79.02 -0.2505  0.0708  0.3214  1306.7427  0.181443 -424.187015 -424.177454 -424.176510 -424.221692  35.900 -1962.331712 -1974.996099 -1986.850999 -1821.209958
115636  gdb_115637                  OCC1COC11CC1O       2.52510    1.177150    0.982800   2.5829   72.02 -0.2253  0.0629  0.2882  1264.6043  0.157324 -460.107246 -460.097870 -460.096925 -460.141807  34.410 -1775.942714 -1786.945457 -1797.613737 -1647.863107
115637  gdb_115638                  OCC1OCC11CC1O       1.90389    1.767590    1.119130   0.8456   71.30 -0.2351  0.0432  0.2783  1128.4284  0.158351 -460.108787 -460.099878 -460.098934 -460.142322  33.640 -1776.909705 -1788.205495 -1798.874403 -1648.186274
115638  gdb_115639                  CCC1CCC11CCC1       2.77114    1.102390    0.938150   0.0921   92.93 -0.2640  0.0866  0.3505  1418.7885  0.229376 -352.344293 -352.334737 -352.333793 -352.378762  36.883 -2333.691538 -2349.914528 -2364.141413 -2166.209386
115639  gdb_115640                  CCC1CCC11CCO1       2.63933    1.183480    0.970180   1.5144   85.71 -0.2341  0.0754  0.3095  1348.8295  0.205740 -388.272675 -388.263334 -388.262389 -388.307235  35.193 -2152.417366 -2166.997537 -2180.037802 -1998.107255
115640  gdb_115641                  CCC1CCC11COC1       2.61171    1.156800    0.944470   1.9590   85.32 -0.2405  0.0693  0.3098  1363.7059  0.205753 -388.262524 -388.253142 -388.252197 -388.297369  34.999 -2146.047522 -2160.601966 -2173.642230 -1991.916251
115641  gdb_115642                  CCC1COC11CCC1       2.62759    1.201810    0.979560   1.6855   85.44 -0.2357  0.0753  0.3110  1339.7428  0.205717 -388.272008 -388.262705 -388.261761 -388.306635  35.166 -2151.998817 -2166.602834 -2179.643726 -1997.730750
115642  gdb_115643                  CCC1COC11COC1       2.81479    1.151590    0.956530   2.6376   78.08 -0.2471  0.0678  0.3149  1319.3490  0.181808 -424.188701 -424.179540 -424.178596 -424.223464  33.433 -1963.389692 -1976.305083 -1988.159983 -1822.321904
115643  gdb_115644                  CCC1OCC11CCC1       3.07895    1.088190    0.947040   1.7449   85.75 -0.2395  0.0743  0.3138  1374.7730  0.205619 -388.268288 -388.258917 -388.257973 -388.302947  35.129 -2149.664484 -2164.225830 -2177.266722 -1995.416497
115644  gdb_115645                  CCC1OCC11CCO1       2.96124    1.152390    0.975620   2.3404   78.68 -0.2453  0.0678  0.3130  1309.4967  0.181772 -424.194498 -424.185335 -424.184391 -424.229105  33.548 -1967.027362 -1979.941497 -1991.796397 -1825.861682
115645  gdb_115646                  CCC1OCC11COC1       2.96015    1.122660    0.950250   0.3700   78.32 -0.2498  0.0581  0.3079  1322.3659  0.181813 -424.186085 -424.176904 -424.175960 -424.220868  33.324 -1961.748129 -1974.650969 -1986.505869 -1820.692891
115646  gdb_115647                  COC1CCC11CCC1       2.38163    1.383290    1.052550   1.0112   86.41 -0.2436  0.0859  0.3295  1267.8330  0.205587 -388.262151 -388.252858 -388.251913 -388.296405  35.214 -2145.813461 -2160.423753 -2173.464018 -1991.311333
115647  gdb_115648                  COC1CCC11CCO1       2.60671    1.312240    1.041530   1.4778   79.26 -0.2370  0.0708  0.3078  1245.9022  0.181890 -424.190054 -424.180961 -424.180017 -424.224379  33.550 -1964.238712 -1977.196773 -1989.051673 -1822.896075
115648  gdb_115649                  COC1CCC11COC1       2.60260    1.273230    1.012230   2.9180   78.99 -0.2385  0.0709  0.3095  1262.2604  0.181828 -424.180097 -424.170937 -424.169993 -424.214717  33.388 -1957.990605 -1970.906623 -1982.761523 -1816.833083
115649  gdb_115650                  COC1CNC11COC1       2.75850    1.257360    1.016940   3.0308   75.58 -0.2251  0.0669  0.2920  1240.8693  0.170357 -440.219822 -440.210805 -440.209861 -440.254174  32.804 -1834.314229 -1846.430800 -1857.692704 -1699.365908
115650  gdb_115651                  COC1COC11CCC1       2.57453    1.336400    1.046860   1.9981   79.20 -0.2397  0.0706  0.3103  1240.2961  0.181735 -424.187540 -424.178464 -424.177520 -424.221919  33.565 -1962.661154 -1975.629883 -1987.484783 -1821.352403
115651  gdb_115652                  COC1COC11COC1       2.77067    1.266650    1.018560   3.3651   71.87 -0.2460  0.0633  0.3093  1223.4185  0.157793 -460.103299 -460.094367 -460.093423 -460.137835  31.841 -1773.465936 -1784.747293 -1795.416201 -1645.370641
115652  gdb_115653                  OCC1CCC11CCC1       2.82115    1.105980    0.941500   1.3169   85.73 -0.2599  0.0761  0.3360  1356.7993  0.206019 -388.264057 -388.254736 -388.253792 -388.298349  35.574 -2147.009493 -2161.602215 -2174.643107 -1992.531210
115653  gdb_115654                  OCC1CCC11CCO1       2.68394    1.188280    0.974340   2.5303   78.61 -0.2378  0.0723  0.3100  1287.9391  0.182257 -424.192082 -424.182936 -424.181992 -424.226602  33.927 -1965.511300 -1978.436103 -1990.291003 -1824.291027
115654  gdb_115655                  OCC1CCC11COC1       2.66814    1.156880    0.947140   1.3703   78.22 -0.2431  0.0692  0.3123  1303.8140  0.182148 -424.182329 -424.173118 -424.172173 -424.217167  33.781 -1959.391205 -1972.275220 -1984.129492 -1818.370480
115655  gdb_115656                  OCC1COC11CCC1       2.72249    1.201670    0.988580   2.1536   78.36 -0.2368  0.0668  0.3036  1275.8301  0.182292 -424.192057 -424.182988 -424.182044 -424.226463  33.890 -1965.495612 -1978.468734 -1990.323634 -1824.203804
115656  gdb_115657                  OCC1COC11COC1       2.91861    1.151920    0.963570   2.4633   71.05 -0.2496  0.0597  0.3092  1254.9961  0.158342 -460.108594 -460.099646 -460.098701 -460.143204  32.155 -1776.788596 -1788.059913 -1798.728193 -1648.739737
115657  gdb_115658                  OCC1OCC11CCC1       3.26466    1.085180    0.953530   2.7891   78.07 -0.2453  0.0585  0.3038  1307.6043  0.182825 -424.189887 -424.181003 -424.180059 -424.224021  33.379 -1964.133918 -1977.223128 -1989.078028 -1822.671427
115658  gdb_115659                  OCC1OCC11CCO1       3.14500    1.143860    0.979790   3.1082   71.07 -0.2477  0.0539  0.3016  1246.0784  0.158803 -460.115277 -460.106538 -460.105594 -460.149552  31.893 -1780.982239 -1792.384705 -1803.053613 -1652.723164
115659  gdb_115660                  OCC1OCC11COC1       3.16321    1.111800    0.954950   1.4527   70.79 -0.2536  0.0463  0.2999  1258.1634  0.158968 -460.107144 -460.098444 -460.097500 -460.141404  31.592 -1775.878708 -1787.305647 -1797.974555 -1647.610221
115660  gdb_115661                   CC#CC1CCC1CO       2.44796    0.936730    0.730600   1.4853   88.23 -0.2386  0.0536  0.2922  1609.8633  0.180973 -387.052599 -387.042118 -387.041174 -387.089888  36.789 -2014.660315 -2026.748021 -2038.602921 -1875.433638
115661  gdb_115662                   CC#CC1COC1CO       2.62101    0.935870    0.746360   2.8124   80.38 -0.2439  0.0407  0.2846  1549.4123  0.157687 -422.977320 -422.967273 -422.966329 -423.014868  34.614 -1831.088832 -1841.671144 -1852.340052 -1705.139618
115662  gdb_115663                   CC#CC1OCC1CO       2.41824    0.972630    0.746880   2.6507   80.92 -0.2418  0.0277  0.2695  1548.9347  0.157097 -422.971366 -422.961073 -422.960129 -423.008775  34.997 -1827.352644 -1837.780588 -1848.449496 -1701.316206
115663  gdb_115664                   CCC1CCC1C#CC       2.34196    0.942160    0.725690   0.1779   95.59 -0.2362  0.0558  0.2920  1673.7756  0.204385 -351.131928 -351.121212 -351.120268 -351.170628  38.037 -2200.773209 -2214.491184 -2227.532076 -2049.317010
115664  gdb_115665                   CCC1COC1C#CC       2.29744    0.982240    0.744530   1.9750   88.08 -0.2405  0.0298  0.2703  1609.5876  0.180442 -387.051118 -387.040552 -387.039608 -387.089216  36.288 -2013.730974 -2025.765342 -2037.620242 -1875.011952
115665  gdb_115666                   CCC1OCC1C#CC       2.45853    0.949440    0.742330   1.8820   87.94 -0.2436  0.0461  0.2896  1611.3425  0.180490 -387.055668 -387.045103 -387.044159 -387.093983  36.340 -2016.586140 -2028.621135 -2040.476035 -1878.003288
115666  gdb_115667                   COC1CCC1C#CC       2.24591    1.047360    0.797780   0.9910   88.66 -0.2319  0.0575  0.2894  1541.3393  0.180425 -387.046227 -387.035747 -387.034803 -387.083709  36.360 -2010.661828 -2022.750161 -2034.605061 -1871.556260
115667  gdb_115668                   COC1COC1C#CC       2.32331    1.048470    0.788170   2.0010   81.61 -0.2405  0.0297  0.2702  1512.2162  0.156436 -422.963331 -422.953021 -422.952076 -423.001033  34.650 -1822.310609 -1832.727886 -1843.396166 -1696.458031
115668  gdb_115669                 CC(=O)C1CCC1CO       2.23327    1.194460    0.962560   2.5663   78.78 -0.2432 -0.0161  0.2271  1328.4161  0.180758 -424.231260 -424.221167 -424.220223 -424.267121  36.201 -1990.095848 -2002.426400 -2014.281300 -1849.717064
115669  gdb_115670                 CC(=O)C1COC1CO       2.41870    1.198510    0.984600   3.2760   71.62 -0.2521 -0.0284  0.2237  1270.2108  0.157417 -460.154836 -460.145180 -460.144236 -460.190560  34.033 -1805.805867 -1816.632907 -1827.301815 -1678.456053
115670  gdb_115671                 CC(=O)C1OCC1CO       2.34183    1.244170    0.947480   2.5915   71.36 -0.2396 -0.0214  0.2182  1279.8198  0.156567 -460.151231 -460.141284 -460.140340 -460.187505  34.584 -1803.543697 -1814.188132 -1824.857040 -1676.539013
115671  gdb_115672                 CC(=O)N1CCC1CO       2.05431    1.587420    0.945810   5.2694   77.25 -0.2412  0.0174  0.2585  1257.3039  0.170458 -440.309437 -440.299855 -440.298911 -440.344677  34.180 -1890.548448 -1902.310476 -1913.572380 -1756.157355
115672  gdb_115673                 CCC1CCC1C(C)=O       2.18258    1.200190    0.960040   2.5549   86.10 -0.2376 -0.0104  0.2272  1384.1874  0.204024 -388.310529 -388.300152 -388.299208 -388.346697  37.508 -2176.171092 -2190.101164 -2203.142056 -2022.870015
115673  gdb_115674                 CCC1CCC1C(N)=O       2.23512    1.208050    0.969850   3.3693   82.48 -0.2411  0.0291  0.2702  1347.2305  0.193689 -404.382652 -404.372283 -404.371339 -404.419002  37.213 -2072.824752 -2085.870664 -2098.318560 -1926.015256
115674  gdb_115675                 CCC1CCN1C(C)=O       2.08237    1.445850    0.922030   3.6374   84.26 -0.2336  0.0306  0.2642  1342.0925  0.192985 -404.380052 -404.369760 -404.368816 -404.416175  36.512 -2071.193228 -2084.287459 -2096.735355 -1924.241288
115675  gdb_115676                 CCC1CCN1C(N)=O       2.10025    1.477280    0.934870   3.9255   80.40 -0.2318  0.0561  0.2879  1300.4577  0.182572 -420.442473 -420.432502 -420.431558 -420.477793  36.208 -1961.758796 -1974.165277 -1986.020177 -1820.680340
115676  gdb_115677         CCC1C[NH2+]C1C([O-])=O       2.27149    1.272080    0.990210   4.9871   74.62 -0.2462  0.0163  0.2624  1278.6718  0.171668 -440.307795 -440.298646 -440.297701 -440.342418  33.438 -1889.518078 -1901.551818 -1912.813094 -1754.739812
115677  gdb_115678                 CCC1COC1C(C)=O       2.20702    1.253790    0.978160   3.6024   78.65 -0.2341 -0.0189  0.2152  1327.4937  0.180205 -424.227706 -424.217565 -424.216621 -424.263774  35.749 -1987.865681 -2000.166112 -2012.021012 -1847.616792
115678  gdb_115679                 CCC1COC1C(N)=O       2.27935    1.284850    0.979850   2.6476   74.69 -0.2347  0.0280  0.2628  1284.0592  0.170526 -440.307810 -440.298133 -440.297189 -440.343113  35.008 -1889.527490 -1901.229906 -1912.491810 -1755.175931
115679  gdb_115680         CCC1[NH2+]CC1C([O-])=O       2.45628    1.230660    1.024560   5.4199   75.32 -0.2551  0.0178  0.2728  1260.2185  0.172085 -440.305164 -440.296266 -440.295322 -440.339080  33.217 -1887.867102 -1900.058346 -1911.320250 -1752.645187
115680  gdb_115681                 CCC1OCC1C(C)=O       2.31595    1.211530    0.975640   3.1254   79.10 -0.2468 -0.0220  0.2248  1331.0188  0.180341 -424.233514 -424.223402 -424.222458 -424.269738  35.708 -1991.510253 -2003.828882 -2015.683782 -1851.359255
115681  gdb_115682                 CCC1OCC1C(N)=O       2.38800    1.212360    0.988810   4.3162   75.55 -0.2436  0.0175  0.2612  1293.5952  0.170070 -440.305952 -440.295910 -440.294966 -440.342071  35.393 -1888.361579 -1899.834953 -1911.096857 -1754.522067
115682  gdb_115683          CC[NH+]1CCC1C([O-])=O       2.05151    1.477310    1.030930   5.0007   75.75 -0.2433  0.0146  0.2578  1229.2373  0.171000 -440.305984 -440.296819 -440.295875 -440.340460  33.457 -1888.381659 -1900.405359 -1911.667263 -1753.511150
115683  gdb_115684         C[NH2+]C1CCC1C([O-])=O       2.36518    1.326240    0.933360   5.6270   75.84 -0.2487  0.0234  0.2721  1286.3141  0.171665 -440.304075 -440.294950 -440.294006 -440.339327  33.411 -1887.183744 -1899.232545 -1910.494449 -1752.800182
115684  gdb_115685         CNC1C[NH2+]C1C([O-])=O       2.27944    1.323500    1.031260   5.5087   72.06 -0.2289  0.0131  0.2419  1230.2673  0.160382 -456.342840 -456.333851 -456.332907 -456.377086  32.821 -1762.904959 -1774.149921 -1784.818829 -1634.267497
115685  gdb_115686         C[NH2+]C1COC1C([O-])=O       2.39877    1.350570    0.937440   6.5283   68.85 -0.2475  0.0140  0.2615  1245.6532  0.147531 -476.217246 -476.208277 -476.207332 -476.252057  31.934 -1696.364532 -1706.733491 -1716.808776 -1574.819177
115686  gdb_115687                 COC1CCC1C(C)=O       2.13272    1.422760    1.031500   3.0261   79.64 -0.2374 -0.0055  0.2319  1260.9672  0.180334 -424.229271 -424.219292 -424.218347 -424.264710  35.738 -1988.847732 -2001.249820 -2013.104093 -1848.204140
115687  gdb_115688                 COC1CCC1C(N)=O       2.16339    1.439430    1.049160   3.5011   75.69 -0.2339  0.0361  0.2700  1213.9434  0.170985 -440.299816 -440.290401 -440.289456 -440.334859  34.636 -1884.511183 -1896.378006 -1907.639283 -1749.996472
115688  gdb_115689                 COC1CNC1C(C)=O       2.21044    1.322530    1.053950   3.6632   76.20 -0.2226 -0.0070  0.2155  1249.9032  0.168847 -440.264732 -440.254797 -440.253853 -440.300265  35.105 -1862.495658 -1874.036176 -1885.298080 -1728.288425
115689  gdb_115690                 COC1CNC1C(N)=O       1.92716    1.721280    1.085170   2.8718   72.24 -0.2262  0.0320  0.2582  1161.3167  0.159462 -456.342564 -456.333178 -456.332234 -456.377302  34.148 -1762.731767 -1773.727607 -1784.396515 -1634.403039
115690  gdb_115691         COC1C[NH2+]C1C([O-])=O       1.95011    1.747020    1.094830   4.9210   68.15 -0.2472  0.0139  0.2611  1134.3174  0.147715 -476.223103 -476.214262 -476.213318 -476.257478  31.840 -1700.039853 -1710.489133 -1720.565045 -1578.220903
115691  gdb_115692                 COC1COC1C(C)=O       2.16926    1.433030    1.040700   4.2854   72.43 -0.2337 -0.0114  0.2223  1222.4259  0.156098 -460.143642 -460.133750 -460.132806 -460.179417  34.170 -1798.781531 -1809.460480 -1820.129388 -1671.463720
115692  gdb_115693                 COC1COC1C(N)=O       2.41172    1.377190    0.974610   5.6220   69.07 -0.2355  0.0263  0.2618  1221.5401  0.146578 -476.213709 -476.204372 -476.203428 -476.248993  33.117 -1694.145033 -1704.283069 -1714.358981 -1572.896489
115693  gdb_115694                 NC(=O)C1CCC1CO       2.28987    1.202070    0.972160   3.1659   75.16 -0.2457  0.0238  0.2695  1291.0618  0.170516 -440.303524 -440.293506 -440.292562 -440.339432  35.878 -1886.837987 -1898.326422 -1909.588326 -1752.866070
115694  gdb_115695                 NC(=O)C1COC1CO       2.50328    1.197050    0.997190   4.4495   68.06 -0.2474  0.0114  0.2588  1233.3734  0.147190 -476.227407 -476.217851 -476.216907 -476.263031  33.721 -1702.740651 -1712.741262 -1722.817174 -1581.705460
115695  gdb_115696                 NC(=O)C1OCC1CO       2.30519    1.291210    0.979010   3.5833   67.51 -0.2403  0.0234  0.2637  1227.8000  0.147090 -476.227192 -476.217720 -476.216776 -476.262391  33.787 -1702.605737 -1712.659059 -1722.734971 -1581.303855
115696  gdb_115697                 NC(=O)N1CCC1CO       2.05437    1.648220    0.965160   5.5089   73.38 -0.2353  0.0444  0.2797  1211.1996  0.160383 -456.371747 -456.362652 -456.361708 -456.405971  33.531 -1781.044362 -1792.222807 -1802.891715 -1652.393094
115697  gdb_115698         [NH3+]CC1CCC1C([O-])=O       2.44392    1.305460    0.959110  15.5117   80.26 -0.1573 -0.0347  0.1225  1255.1232  0.171539 -440.227148 -440.217821 -440.216877 -440.262104  34.245 -1838.911359 -1850.833403 -1862.095307 -1704.342054
115698  gdb_115699         [NH3+]CC1COC1C([O-])=O       2.56059    1.298610    0.943580  16.6056   74.29 -0.1594 -0.0414  0.1181  1229.3656  0.147325 -476.140628 -476.131441 -476.130497 -476.175809  32.777 -1648.286048 -1658.518210 -1668.594122 -1526.972870
115699  gdb_115700         NCC1[NH2+]CC1C([O-])=O       2.49761    1.227610    1.024780   5.2243   71.84 -0.2482  0.0190  0.2673  1230.7839  0.161442 -456.346291 -456.337519 -456.336574 -456.380060  32.612 -1765.070493 -1776.451624 -1787.119904 -1636.133709
115700  gdb_115701         [NH3+]CC1OCC1C([O-])=O       2.40497    1.435150    1.116800   5.2069   67.69 -0.2450  0.0189  0.2640  1123.0001  0.149188 -476.233922 -476.225561 -476.224617 -476.267340  30.979 -1706.828873 -1717.579357 -1727.655269 -1584.409397
115701  gdb_115702         OCC1C[NH2+]C1C([O-])=O       2.33947    1.278300    1.000380   3.8320   67.51 -0.2486  0.0144  0.2630  1214.6140  0.148268 -476.228234 -476.219310 -476.218365 -476.262678  32.137 -1703.259601 -1713.656798 -1723.732082 -1581.483950
115702  gdb_115703         OCC1[NH2+]CC1C([O-])=O       2.51101    1.229000    1.024580   4.3240   68.18 -0.2576  0.0156  0.2732  1205.2316  0.148627 -476.224939 -476.216241 -476.215296 -476.258730  31.918 -1701.191959 -1711.730973 -1721.806257 -1579.006544
115703  gdb_115704                  CC(C)C1CCC1CO       2.51005    1.008280    0.884580   1.3734   88.66 -0.2598  0.0759  0.3357  1483.9204  0.228143 -389.476994 -389.466370 -389.465426 -389.512553  39.754 -2280.286757 -2295.838940 -2310.065824 -2113.232566
115704  gdb_115705                  CC(C)C1COC1CO       2.65927    1.004560    0.890440   2.7505   81.31 -0.2442  0.0625  0.3067  1444.2332  0.204909 -425.402478 -425.392165 -425.391220 -425.439451  37.559 -2097.194064 -2111.163669 -2124.203934 -1944.142109
115705  gdb_115706                  CC(C)C1OCC1CO       2.67643    1.013010    0.883910   2.3278   81.73 -0.2402  0.0668  0.3070  1443.6289  0.204264 -425.402746 -425.392157 -425.391212 -425.439163  38.053 -2097.362236 -2111.158649 -2124.198914 -1943.961386
115706  gdb_115707                  CC(O)C1CCC1CO       2.41696    1.098370    0.836470   1.1123   81.78 -0.2519  0.0678  0.3197  1449.2764  0.204406 -425.409362 -425.398906 -425.397962 -425.444781  38.700 -2101.513836 -2115.393707 -2128.434599 -1947.486732
115707  gdb_115708                  CC(O)C1COC1CO       2.58030    1.113410    0.847920   3.6539   74.46 -0.2449  0.0561  0.3011  1392.5689  0.181149 -461.334561 -461.324499 -461.323555 -461.370085  36.524 -1918.242302 -1930.591679 -1942.446579 -1777.396025
115708  gdb_115709                  CC(O)C1OCC1CO       2.48234    1.133710    0.846520   1.2691   74.77 -0.2404  0.0653  0.3056  1395.0517  0.180665 -461.333066 -461.322763 -461.321819 -461.368973  36.930 -1917.304176 -1929.502324 -1941.357224 -1776.698235
115709  gdb_115710                  CCC1CCC1C(C)C       2.33300    1.058750    0.825720   0.0565   96.15 -0.2767  0.0794  0.3560  1574.4057  0.251486 -353.561726 -353.550920 -353.549976 -353.597196  41.063 -2469.790083 -2487.005792 -2502.418668 -2289.565105
115710  gdb_115711                  CCC1CCC1C(C)O       2.55710    1.061880    0.912260   1.3806   88.79 -0.2570  0.0656  0.3226  1462.7253  0.227929 -389.488233 -389.477654 -389.476710 -389.523529  39.869 -2287.339331 -2302.919752 -2317.146636 -2120.120105
115711  gdb_115712                  CCC1COC1C(C)C       2.42348    1.083200    0.838130   1.6928   89.23 -0.2390  0.0791  0.3181  1520.4538  0.227558 -389.486622 -389.475898 -389.474954 -389.522489  39.422 -2286.328414 -2301.817846 -2316.044730 -2119.467496
115712  gdb_115713                  CCC1COC1C(C)O       2.73118    1.070240    0.924990   1.6255   81.58 -0.2495  0.0700  0.3195  1412.6009  0.204650 -425.415978 -425.405794 -425.404850 -425.451319  37.617 -2105.665435 -2119.715989 -2132.756881 -1951.589386
115713  gdb_115714                  CCC1OCC1C(C)C       2.48927    1.061220    0.829070   1.7701   88.94 -0.2394  0.0743  0.3137  1527.5132  0.227592 -389.486188 -389.475495 -389.474551 -389.521981  39.424 -2286.056075 -2301.564960 -2315.791844 -2119.148721
115714  gdb_115715                  CCC1OCC1C(C)O       2.71604    1.068280    0.906130   2.2494   82.05 -0.2400  0.0611  0.3011  1424.6741  0.203995 -425.411700 -425.401211 -425.400266 -425.447598  38.173 -2102.980952 -2116.840116 -2129.880380 -1949.254425
115715  gdb_115716                  CN(C)C1COC1CO       2.68607    1.035230    0.911920   3.1056   78.83 -0.2135  0.0640  0.2775  1401.4269  0.193137 -441.433355 -441.423129 -441.422185 -441.469551  36.731 -1967.965488 -1981.100506 -1993.548402 -1820.803332
115716  gdb_115717                  COC1CCC1C(C)C       2.31906    1.180980    0.883980   1.0482   89.80 -0.2440  0.0780  0.3221  1458.8034  0.227346 -389.480230 -389.469560 -389.468615 -389.515893  39.493 -2282.317376 -2297.840694 -2312.066951 -2115.328446
115717  gdb_115718                  COC1CCC1C(C)O       2.57085    1.201690    0.983130   2.3791   82.33 -0.2485  0.0717  0.3202  1337.2710  0.204953 -425.410452 -425.400446 -425.399501 -425.445219  37.428 -2102.197821 -2116.360071 -2129.400336 -1947.761581
115718  gdb_115719                  COC1COC1C(C)C       2.36751    1.225780    0.893380   2.2082   82.79 -0.2444  0.0714  0.3158  1404.3637  0.203682 -425.403494 -425.393034 -425.392090 -425.439230  37.730 -2097.831613 -2111.708975 -2124.749867 -1944.003429
115719  gdb_115720                  COC1COC1C(C)O       2.67540    1.151120    0.989160   2.4203   75.24 -0.2473  0.0615  0.3088  1319.9870  0.180604 -461.328194 -461.318238 -461.317294 -461.363428  36.012 -1914.246952 -1926.662846 -1938.517746 -1773.218697
115720  gdb_115721                  CCC1CCC1C1CC1       2.58870    1.036800    0.815770   0.0813   93.35 -0.2598  0.0848  0.3447  1537.3843  0.229376 -352.338436 -352.328651 -352.327706 -352.373434  37.329 -2330.016218 -2346.095509 -2360.321765 -2162.866018
115721  gdb_115722                  CCC1CCC1C1CO1       2.64557    1.149960    0.922170   1.6264   85.49 -0.2627  0.0825  0.3453  1379.4930  0.205701 -388.261582 -388.252143 -388.251199 -388.296154  35.416 -2145.456409 -2159.975084 -2173.015976 -1991.153828
115722  gdb_115723                  CCC1CCC1N1CC1       2.65691    1.095780    0.857950   1.0172   90.43 -0.2288  0.0796  0.3085  1463.0305  0.217536 -368.374537 -368.364942 -368.363998 -368.409304  36.311 -2204.065749 -2219.375086 -2233.008974 -2043.147969
115723  gdb_115724                  CCC1COC1C1CC1       2.67595    1.062930    0.827290   1.7582   86.34 -0.2384  0.0809  0.3193  1483.9202  0.205619 -388.262729 -388.253101 -388.252157 -388.298112  35.558 -2146.176161 -2160.576238 -2173.617130 -1992.382491
115724  gdb_115725                  CCC1COC1C1CN1       2.83871    1.136460    0.947190   2.0299   81.62 -0.2402  0.0718  0.3120  1345.6937  0.194928 -404.304439 -404.295108 -404.294164 -404.339205  34.312 -2023.745390 -2037.442657 -2049.890553 -1875.941921
115725  gdb_115726                  CCC1COC1C1CO1       2.76857    1.196530    0.986920   1.6616   78.25 -0.2453  0.0709  0.3162  1293.9431  0.182088 -424.185058 -424.175913 -424.174969 -424.219420  33.562 -1961.103677 -1974.029107 -1985.884007 -1819.784258
115726  gdb_115727                  CCC1OCC1C1CC1       2.73828    1.050950    0.823480   1.7909   86.06 -0.2391  0.0869  0.3260  1484.0823  0.205588 -388.263069 -388.253402 -388.252458 -388.298686  35.599 -2146.389514 -2160.765118 -2173.806010 -1992.742681
115727  gdb_115728                  CCC1OCC1C1CO1       2.83308    1.151590    0.951160   2.7536   78.46 -0.2426  0.0781  0.3207  1322.5166  0.181819 -424.185202 -424.175919 -424.174974 -424.220029  33.717 -1961.194038 -1974.032872 -1985.887145 -1820.166411
115728  gdb_115729                  CCC1OCC1N1CC1       2.79834    1.122400    0.872150   2.5029   83.33 -0.2382  0.0787  0.3169  1403.5731  0.193582 -404.298187 -404.288676 -404.287732 -404.333727  34.610 -2019.822204 -2033.406519 -2045.854415 -1872.504426
115729  gdb_115730                  COC1CCC1C1CC1       2.47537    1.197050    0.881120   1.0393   86.76 -0.2422  0.0805  0.3226  1408.4368  0.205309 -388.255182 -388.245546 -388.244602 -388.290385  35.723 -2141.440351 -2155.835407 -2168.876299 -1987.533729
115730  gdb_115731                  COC1CCC1C1CO1       2.81196    1.191240    0.995370   1.7352   79.02 -0.2471  0.0774  0.3245  1287.0969  0.181750 -424.178597 -424.169403 -424.168459 -424.213088  33.751 -1957.049341 -1969.944024 -1981.798924 -1815.810871
115731  gdb_115732                  COC1CCC1N1CC1       2.70804    1.176830    0.907020   1.5844   84.28 -0.2253  0.0743  0.2996  1370.3700  0.193324 -404.286944 -404.277521 -404.276576 -404.321870  34.706 -2012.767120 -2026.406656 -2038.853925 -1865.064052
115732  gdb_115733                  COC1COC1C1CC1       2.67662    1.158170    0.880130   2.0874   80.14 -0.2441  0.0737  0.3178  1381.6742  0.181540 -424.177738 -424.168326 -424.167382 -424.213023  33.949 -1956.510311 -1969.268197 -1981.123097 -1815.770083
115733  gdb_115734                  COC1COC1C1CN1       2.82350    1.246270    1.009050   2.9557   75.57 -0.2355  0.0655  0.3010  1249.6044  0.170591 -440.218072 -440.208904 -440.207960 -440.253074  32.753 -1833.216088 -1845.237905 -1856.499809 -1698.675648
115734  gdb_115735                  COC1COC1C1CO1       2.82697    1.287250    1.052390   1.9825   71.93 -0.2458  0.0648  0.3106  1202.8047  0.157826 -460.098613 -460.089647 -460.088702 -460.132981  32.002 -1770.525429 -1781.785450 -1792.453731 -1642.324712
115735  gdb_115736                  OCC1CCC1C1CC1       2.69341    1.031800    0.820470   1.3745   86.15 -0.2581  0.0777  0.3359  1473.4946  0.205978 -388.258935 -388.249368 -388.248424 -388.293774  36.053 -2143.795392 -2158.233747 -2171.274639 -1989.660357
115736  gdb_115737                  OCC1CCC1C1CO1       2.68504    1.156120    0.927560   2.7024   78.01 -0.2553  0.0708  0.3261  1317.0630  0.182340 -424.182752 -424.173548 -424.172604 -424.217122  34.165 -1959.656641 -1972.545049 -1984.399949 -1818.342242
115737  gdb_115738                  OCC1CCC1N1CC1       2.76080    1.094610    0.866380   1.2879   83.18 -0.2316  0.0771  0.3088  1396.3537  0.194111 -404.295704 -404.286311 -404.285367 -404.330357  35.055 -2018.264099 -2031.922460 -2044.370356 -1870.389721
115738  gdb_115739                  OCC1COC1C1CC1       2.77212    1.059210    0.832320   2.2650   79.21 -0.2395  0.0707  0.3102  1419.9919  0.182217 -424.182891 -424.173493 -424.172548 -424.218064  34.274 -1959.743865 -1972.510536 -1984.364808 -1818.933355
115739  gdb_115740                  OCC1COC1C1CN1       2.90400    1.146600    0.955040   1.3692   74.55 -0.2432  0.0666  0.3098  1279.9410  0.171527 -440.224920 -440.215817 -440.214873 -440.259462  33.033 -1837.513269 -1849.575875 -1860.837779 -1702.684176
115740  gdb_115741                  OCC1COC1C1CO1       2.80270    1.209320    0.988730   1.8172   71.21 -0.2475  0.0673  0.3148  1233.6303  0.158568 -460.105316 -460.096307 -460.095363 -460.139858  32.326 -1774.731621 -1785.964660 -1796.633568 -1646.640092
115741  gdb_115742                  OCC1OCC1C1CC1       2.93257    1.030070    0.828510   2.7826   78.48 -0.2447  0.0711  0.3158  1422.4989  0.182743 -424.184932 -424.175763 -424.174819 -424.219808  33.886 -1961.024611 -1973.934981 -1985.789881 -1820.027731
115742  gdb_115743                  OCC1OCC1C1CO1       2.92964    1.154760    0.962130   3.7891   70.90 -0.2465  0.0633  0.3099  1256.0731  0.158988 -460.106768 -460.097958 -460.097014 -460.141066  32.018 -1775.642765 -1787.000677 -1797.669585 -1647.398123
115743  gdb_115744                  OCC1OCC1N1CC1       2.97701    1.101310    0.878030   3.4946   75.69 -0.2391  0.0654  0.3044  1342.8474  0.170818 -440.219997 -440.211012 -440.210068 -440.254629  32.898 -1834.424043 -1846.560694 -1857.822598 -1699.651425
115744  gdb_115745                   CCC1CCC1CC#C       3.42065    0.852240    0.731990   0.8384   92.03 -0.2561  0.0580  0.3141  1621.4959  0.204466 -351.118506 -351.108374 -351.107430 -351.153847  37.883 -2192.350784 -2206.435223 -2219.476115 -2038.786781
115745  gdb_115746                   CCC1CCC1CC#N       3.40169    0.854160    0.732710   4.2808   86.76 -0.3001  0.0379  0.3380  1589.9089  0.194315 -367.227658 -367.217906 -367.216962 -367.262841  35.738 -2112.240475 -2125.674187 -2138.122083 -1964.954700
115746  gdb_115747                   CCC1CCN1CC#N       2.44544    1.072130    0.798570   4.5187   84.31 -0.2367  0.0239  0.2606  1464.7943  0.182312 -383.264802 -383.255175 -383.254230 -383.300085  34.861 -1986.944498 -1999.567469 -2011.421741 -1846.098848
115747  gdb_115748                   CCC1COC1CC#C       3.63932    0.857620    0.737000   2.3807   85.13 -0.2424  0.0538  0.2963  1580.8104  0.180401 -387.040700 -387.030603 -387.029659 -387.077093  36.229 -2007.193586 -2019.522255 -2031.377155 -1867.404661
115748  gdb_115749                   CCC1COC1CC#N       3.62927    0.858760    0.737760   5.7435   79.86 -0.2617  0.0328  0.2944  1549.4452  0.170291 -403.148912 -403.139227 -403.138283 -403.184863  34.082 -1926.493418 -1938.191441 -1949.453345 -1792.804508
115749  gdb_115750                   CCC1OCC1CC#C       3.73401    0.855170    0.742490   1.3181   84.96 -0.2439  0.0499  0.2938  1569.2982  0.180669 -387.042504 -387.032514 -387.031569 -387.078230  36.125 -2008.325612 -2020.721425 -2032.575697 -1868.118138
115750  gdb_115751                   CCC1OCC1CC#N       3.70717    0.856770    0.743070   3.4355   79.86 -0.2580  0.0290  0.2870  1538.2382  0.170454 -403.150503 -403.140898 -403.139953 -403.186003  34.015 -1927.491785 -1939.240008 -1950.501285 -1793.519868
115751  gdb_115752                   CCN1CCC1CC#N       2.05538    1.274910    0.836160   4.0746   84.06 -0.2256  0.0338  0.2594  1407.5362  0.182368 -383.270402 -383.260760 -383.259816 -383.305624  34.890 -1990.458548 -2003.072106 -2014.927006 -1849.574620
115752  gdb_115753                   COC1CCC1CC#C       3.36044    0.922140    0.777290   1.7083   85.34 -0.2483  0.0592  0.3075  1509.9926  0.180494 -387.036920 -387.026990 -387.026046 -387.072292  36.255 -2004.821602 -2017.255065 -2029.109965 -1864.391990
115753  gdb_115754                   COC1CCC1CC#N       3.31794    0.928530    0.779620   4.9891   80.11 -0.2620  0.0395  0.3015  1476.8603  0.170309 -403.146353 -403.136790 -403.135846 -403.181596  34.136 -1924.887623 -1936.662201 -1947.924105 -1790.754436
115754  gdb_115755                   COC1CNC1CC#N       3.47240    0.931600    0.783920   5.4684   77.24 -0.2366  0.0406  0.2772  1454.5617  0.158966 -419.185635 -419.176173 -419.175229 -419.220856  33.383 -1800.933260 -1811.882037 -1822.550945 -1673.163642
115755  gdb_115756                   COC1COC1CC#C       3.52898    0.932690    0.784380   2.9070   78.58 -0.2455  0.0539  0.2994  1467.8966  0.156476 -422.956769 -422.946965 -422.946021 -422.992535  34.579 -1818.192895 -1828.927691 -1839.596599 -1691.125460
115756  gdb_115757                   COC1COC1CC#N       3.49812    0.938680    0.788040   6.3642   73.38 -0.2671  0.0338  0.3009  1433.5933  0.146294 -439.065352 -439.055926 -439.054982 -439.100960  32.460 -1737.725533 -1747.808348 -1757.884260 -1616.936326
115757  gdb_115758                   OCC1CCC1CC#C       3.55530    0.848090    0.733620   1.1542   84.66 -0.2567  0.0544  0.3111  1556.3730  0.181011 -387.038574 -387.028657 -387.027713 -387.073783  36.629 -2005.859501 -2018.301122 -2030.156022 -1865.327606
115758  gdb_115759                   OCC1CCC1CC#N       3.54652    0.848680    0.733840   3.9055   79.53 -0.2768  0.0341  0.3109  1525.4694  0.170832 -403.147473 -403.137936 -403.136991 -403.182523  34.489 -1925.590433 -1937.381327 -1948.642603 -1791.336137
115759  gdb_115760                   OCC1CCN1CC#N       2.23406    1.344220    0.954590   4.6767   76.36 -0.2497  0.0146  0.2643  1252.0849  0.159472 -419.189804 -419.180713 -419.179769 -419.224308  33.057 -1803.549345 -1814.730928 -1825.399836 -1675.329803
115760  gdb_115761                   OCC1COC1CC#C       3.77535    0.858050    0.741440   2.4751   77.96 -0.2440  0.0488  0.2929  1511.9123  0.157058 -422.960444 -422.950635 -422.949691 -422.996111  34.919 -1820.498990 -1831.230649 -1841.899557 -1693.369432
115761  gdb_115762                   OCC1COC1CC#N       3.76936    0.858610    0.741710   5.4955   72.80 -0.2626  0.0280  0.2906  1481.3161  0.146845 -439.068349 -439.058904 -439.057960 -439.103952  32.797 -1739.606178 -1749.677070 -1759.752982 -1618.813833
115762  gdb_115763                   OCC1OCC1CC#C       3.90455    0.849830    0.744880   2.0884   77.03 -0.2505  0.0416  0.2921  1503.4792  0.157729 -422.963756 -422.954189 -422.953244 -422.999218  34.446 -1822.577300 -1833.460816 -1844.129097 -1695.319102
115763  gdb_115764                   OCC1OCC1CC#N       3.87848    0.849690    0.743420   1.5539   72.05 -0.2628  0.0205  0.2833  1475.0855  0.147443 -439.071047 -439.061836 -439.060892 -439.106383  32.380 -1741.299197 -1751.516926 -1761.592838 -1620.339307
115764  gdb_115765                   CCC1CCC1CC=O       3.22452    0.832920    0.728890   2.8185   86.97 -0.2463 -0.0187  0.2276  1631.4328  0.204371 -388.296386 -388.286232 -388.285288 -388.332630  36.626 -2167.296232 -2181.366239 -2194.407131 -2014.042846
115765  gdb_115766                   CCC1CCC1NC=O       2.63408    0.954000    0.793830   3.6644   84.64 -0.2466  0.0309  0.2776  1528.9057  0.194322 -404.372588 -404.362757 -404.361813 -404.408307  35.821 -2066.509501 -2079.893013 -2092.340909 -1919.304047
115766  gdb_115767                   CCC1CCC1OC=O       2.61022    0.955620    0.754500   3.8835   80.93 -0.2762  0.0100  0.2862  1546.1753  0.181328 -424.245720 -424.236030 -424.235086 -424.281329  34.778 -1999.169628 -2011.753066 -2023.607966 -1858.632712
115767  gdb_115768                   CCC1COC1CC=O       3.32482    0.824390    0.701910   3.8183   79.92 -0.2444 -0.0207  0.2237  1630.8796  0.180390 -424.219262 -424.209126 -424.208182 -424.256549  35.036 -1982.566995 -1994.870564 -2006.725464 -1843.083039
115768  gdb_115769                   CCC1OCC1CC=O       3.30068    0.821440    0.698470   1.3038   80.12 -0.2492 -0.0268  0.2224  1630.7499  0.180390 -424.219030 -424.208944 -424.208000 -424.255892  35.014 -1982.421413 -1994.756357 -2006.611257 -1842.670766
115769  gdb_115770                   CCC1OCC1NC=O       2.82332    0.958690    0.797630   2.8399   77.41 -0.2530  0.0208  0.2738  1479.3551  0.170263 -440.295175 -440.285438 -440.284494 -440.331398  34.197 -1881.598914 -1893.263679 -1904.525583 -1747.824663
115770  gdb_115771                   CCC1OCC1OC=N       2.60172    1.019460    0.788740   3.0033   78.32 -0.2548  0.0165  0.2713  1481.3576  0.169464 -440.263563 -440.253764 -440.252820 -440.300191  34.131 -1861.762100 -1873.387959 -1884.649863 -1728.241990
115771  gdb_115772                   CCC1OCC1OC=O       2.75075    0.970060    0.768770   2.6769   73.83 -0.2612 -0.0012  0.2600  1484.5420  0.157305 -460.166707 -460.157154 -460.156210 -460.202634  33.111 -1813.255026 -1824.146700 -1834.815608 -1686.032597
115772  gdb_115773                   COC1CCC1CC=O       3.15377    0.896860    0.769120   3.4224   80.44 -0.2449 -0.0166  0.2283  1525.5384  0.180346 -424.214590 -424.204608 -424.203664 -424.251040  35.025 -1979.635273 -1992.035478 -2003.890378 -1839.626092
115773  gdb_115774                   COC1CCC1NC=O       2.97522    0.989850    0.816340   4.2486   78.40 -0.2442  0.0346  0.2788  1442.9600  0.170439 -440.290697 -440.281146 -440.280202 -440.326094  34.097 -1878.788929 -1890.570410 -1901.832314 -1744.496355
115774  gdb_115775                   COC1CCC1OC=N       2.10744    1.349950    0.911710   4.0842   78.49 -0.2490  0.0326  0.2815  1327.7840  0.169670 -440.255846 -440.246265 -440.245321 -440.291034  34.130 -1856.919613 -1868.682269 -1879.944173 -1722.495890
115775  gdb_115776                   COC1CCC1OC=O       2.10004    1.366170    0.916560   4.9235   73.61 -0.2635  0.0155  0.2790  1298.3118  0.157418 -460.159629 -460.150219 -460.149275 -460.194652  33.156 -1808.813518 -1819.794925 -1830.463833 -1681.023820
115776  gdb_115777                   COC1COC1CC=O       3.24325    0.895910    0.747540   4.6747   73.55 -0.2423 -0.0182  0.2241  1513.7580  0.156458 -460.134935 -460.125111 -460.124166 -460.171507  33.381 -1793.317811 -1804.039429 -1814.707710 -1666.500124
115777  gdb_115778                   OCC1CCC1CC=O       3.22517    0.823660    0.722790   2.0317   79.79 -0.2485 -0.0208  0.2277  1580.8594  0.180877 -424.216521 -424.206592 -424.205648 -424.252546  35.391 -1980.846993 -1993.280456 -2005.135356 -1840.571121
115778  gdb_115779                   OCC1CCC1NC=O       2.71727    0.956640    0.802510   4.1113   77.40 -0.2500  0.0285  0.2785  1459.1950  0.170807 -440.292258 -440.282620 -440.281676 -440.327925  34.566 -1879.768470 -1891.495359 -1902.757263 -1745.645324
115779  gdb_115780                   OCC1CCC1OC=N       2.58975    0.997820    0.779950   1.9298   78.37 -0.2574  0.0246  0.2820  1478.3913  0.170084 -440.262584 -440.252888 -440.251944 -440.298729  34.514 -1861.147768 -1872.838261 -1884.100165 -1727.324572
115780  gdb_115781                   OCC1CCC1OC=O       2.75084    0.947530    0.758160   2.6514   73.76 -0.2710  0.0075  0.2785  1482.0598  0.157885 -460.166213 -460.156732 -460.155788 -460.201692  33.514 -1812.945037 -1823.881891 -1834.550799 -1685.441483
115781  gdb_115782                   OCC1CCN1CC=O       2.30761    1.173230    0.890200   3.0518   76.76 -0.2427 -0.0321  0.2106  1341.2556  0.169545 -440.262202 -440.252751 -440.251807 -440.297540  33.933 -1860.908060 -1872.752292 -1884.014196 -1726.578463
115782  gdb_115783                   OCC1COC1CC=O       3.47906    0.820450    0.704380   3.4788   72.80 -0.2475 -0.0235  0.2239  1563.2131  0.157020 -460.138962 -460.129100 -460.128155 -460.175594  33.741 -1795.844789 -1806.542563 -1817.210843 -1669.064753
115783  gdb_115784                   OCC1OCC1CC=O       3.51352    0.822680    0.733770   1.9150   72.26 -0.2555 -0.0336  0.2218  1528.9228  0.157600 -460.140781 -460.131226 -460.130282 -460.176913  33.259 -1796.986228 -1807.876647 -1818.545555 -1669.892438
115784  gdb_115785                   OCC1OCC1NC=O       3.07175    0.937370    0.798210   2.9215   69.97 -0.2567  0.0150  0.2717  1419.7188  0.147452 -476.215842 -476.206644 -476.205700 -476.251268  32.437 -1695.483510 -1705.708769 -1715.784681 -1574.324072
115785  gdb_115786                   OCC1OCC1OC=N       2.85490    0.979410    0.783270   3.7205   71.00 -0.2552  0.0125  0.2677  1434.9202  0.146542 -476.184418 -476.175102 -476.174157 -476.220420  32.467 -1675.764667 -1685.915880 -1695.991165 -1554.966674
115786  gdb_115787                   OCC1OCC1OC=O       2.97206    0.946690    0.768170   3.2634   66.46 -0.2623 -0.0067  0.2556  1428.5801  0.134380 -496.087262 -496.078186 -496.077241 -496.122562  31.450 -1627.069341 -1636.482604 -1645.964892 -1512.568401
115787  gdb_115788                CC12CC1C(CO)CC2       3.68781    1.011110    0.903220   1.1582   85.51 -0.2537  0.0804  0.3342  1387.0183  0.206518 -388.296207 -388.286932 -388.285988 -388.329867  36.127 -2167.183908 -2181.805495 -2194.846387 -2012.309039
115788  gdb_115789                CC12CC1C(CO)CO2       3.87790    1.045650    0.934300   2.3960   78.28 -0.2238  0.0738  0.2977  1319.1327  0.182277 -424.214619 -424.205533 -424.204589 -424.248214  34.740 -1979.653471 -1992.615924 -2004.470824 -1837.852752
115789  gdb_115790                CC12CC1C(CO)OC2       3.94325    1.058000    0.946430   2.8136   78.47 -0.2460  0.0861  0.3321  1307.4924  0.182955 -424.221977 -424.213110 -424.212166 -424.255281  34.209 -1984.270682 -1997.370560 -2009.225460 -1842.287358
115790  gdb_115791                CC12CCC(CO)C1N2       3.81785    1.018820    0.905750   1.0715   81.86 -0.2379  0.0756  0.3135  1362.2836  0.195270 -404.340980 -404.331850 -404.330906 -404.374559  35.240 -2046.675197 -2060.498593 -2072.946489 -1898.126874
115791  gdb_115792                CC12CCC(CO)C1O2       3.93430    1.029710    0.911300   0.9389   78.32 -0.2520  0.0784  0.3304  1340.2673  0.182291 -424.227610 -424.218483 -424.217539 -424.261307  34.687 -1987.805440 -2000.742165 -2012.597066 -1846.068727
115792  gdb_115793                CC12CN1C(CO)CC2       3.17956    1.215940    1.068500   1.0195   81.45 -0.2297  0.0777  0.3073  1232.6385  0.195172 -404.337398 -404.328426 -404.327482 -404.370653  35.094 -2044.427460 -2058.350002 -2070.797898 -1895.675824
115793  gdb_115794                CC12COC(CO)C1N2       4.09900    1.062510    0.948000   2.0671   74.84 -0.2491  0.0840  0.3331  1285.0089  0.171658 -440.266014 -440.257279 -440.256334 -440.299265  33.323 -1863.300124 -1875.593653 -1886.854930 -1727.660916
115794  gdb_115795                CC12COC(CO)C1O2       4.16101    1.083580    0.957770   3.2412   71.45 -0.2495  0.0857  0.3353  1259.4516  0.158504 -460.147970 -460.139212 -460.138267 -460.181398  32.820 -1801.497390 -1812.887934 -1823.556214 -1672.706816
115795  gdb_115796                CCC1CCC2(C)CC12       3.61455    1.002150    0.896540   0.1658   92.72 -0.2512  0.0864  0.3377  1455.5854  0.229940 -352.374951 -352.365468 -352.364524 -352.408754  37.395 -2352.929709 -2369.198508 -2383.425392 -2185.029636
115796  gdb_115797                CCC1CCC2(C)OC12       3.85603    1.020980    0.904740   1.7246   85.51 -0.2494  0.0895  0.3389  1408.0091  0.205662 -388.306673 -388.297314 -388.296370 -388.340550  35.991 -2173.751417 -2188.320293 -2201.361185 -2019.012718
115797  gdb_115798                CCC1CCC2(O)CC12       3.67401    1.008620    0.900960   1.1887   85.19 -0.2491  0.0832  0.3323  1397.1254  0.206309 -388.297938 -388.288746 -388.287802 -388.331478  36.267 -2168.270126 -2182.943796 -2195.984688 -2013.319956
115798  gdb_115799                CCC1COC2(C)CC12       3.80055    1.032090    0.924440   1.3638   85.39 -0.2233  0.0854  0.3087  1389.6845  0.205669 -388.293290 -388.283978 -388.283034 -388.327062  36.036 -2165.353464 -2179.951833 -2192.992725 -2010.548876
115799  gdb_115800                CCC1OCC2(C)CC12       3.87162    1.046150    0.938370   1.4643   86.14 -0.2459  0.0917  0.3376  1377.3776  0.205807 -388.299670 -388.290367 -388.289422 -388.333407  35.859 -2169.356971 -2183.960988 -2197.001253 -2014.530421
115800  gdb_115801                CCC1OCC2(C)NC12       3.98488    1.063000    0.944040   2.8332   83.01 -0.2330  0.0751  0.3081  1350.5569  0.194331 -404.340341 -404.331132 -404.330188 -404.374069  35.088 -2046.274219 -2060.048041 -2072.495937 -1897.819394
115801  gdb_115802                CCC1OCC2(C)OC12       4.09345    1.069610    0.947510   2.1928   79.10 -0.2502  0.0914  0.3416  1330.1876  0.181427 -424.226015 -424.216830 -424.215886 -424.259840  34.447 -1986.804563 -1999.704893 -2011.559793 -1845.148171
115802  gdb_115803                CCC1OCC2(O)CC12       3.93127    1.052510    0.942320   1.3027   78.66 -0.2497  0.0730  0.3226  1320.5471  0.182181 -424.220855 -424.211859 -424.210915 -424.254274  34.733 -1983.566617 -1996.585546 -2008.440446 -1841.655456
115803  gdb_115804                COC1CCC2(C)CC12       3.70110    1.056590    0.939810   1.1294   86.25 -0.2415  0.0851  0.3266  1367.3021  0.206038 -388.290142 -388.280872 -388.279928 -388.323907  35.743 -2163.378066 -2178.002790 -2191.043682 -2008.569085
115804  gdb_115805                COC1CCC2(C)NC12       3.83430    1.061360    0.942970   1.9324   82.92 -0.2267  0.0769  0.3036  1346.1702  0.194688 -404.332822 -404.323697 -404.322753 -404.366459  34.936 -2041.555978 -2055.382512 -2067.830408 -1893.044051
115805  gdb_115806                COC1CCC2(C)OC12       3.94502    1.066550    0.944550   2.6469   78.98 -0.2450  0.0830  0.3280  1327.5099  0.181715 -424.219024 -424.209916 -424.208972 -424.252744  34.334 -1982.417648 -1995.366296 -2007.221196 -1840.695368
115806  gdb_115807                COC1CCC2(O)CC12       3.76346    1.063910    0.944760   1.5349   78.79 -0.2437  0.0818  0.3255  1309.7392  0.182378 -424.213091 -424.204105 -424.203160 -424.246591  34.629 -1978.694637 -1991.719841 -2003.574114 -1836.834305
115807  gdb_115808                COC1COC2(C)CC12       3.91488    1.089180    0.968960   1.0595   78.99 -0.2286  0.0823  0.3108  1302.3924  0.181608 -424.207049 -424.197920 -424.196976 -424.240830  34.440 -1974.903227 -1987.838698 -1999.693598 -1833.219225
115808  gdb_115809                COC1OCC2(C)CC12       3.98253    1.105940    0.983390   1.3403   79.51 -0.2546  0.0928  0.3473  1290.5019  0.182107 -424.219741 -424.210653 -424.209709 -424.253456  34.102 -1982.867572 -1995.828770 -2007.683670 -1841.142154
115809  gdb_115810                COC1OCC2(C)NC12       4.09013    1.114430    0.985110   2.7473   76.28 -0.2361  0.0746  0.3107  1271.1259  0.170531 -440.257465 -440.248468 -440.247524 -440.291193  33.351 -1857.935550 -1870.064671 -1881.326575 -1722.595664
115810  gdb_115811                COC1OCC2(C)OC12       4.20764    1.121270    0.988290   2.6492   72.37 -0.2528  0.0788  0.3316  1251.6223  0.157662 -460.142532 -460.133564 -460.132620 -460.176358  32.693 -1798.084996 -1809.343763 -1820.012671 -1669.544170
115811  gdb_115812                COC1OCC2(O)CC12       4.04289    1.113590    0.987920   0.9433   72.09 -0.2554  0.0722  0.3275  1234.3001  0.158418 -460.141027 -460.132221 -460.131277 -460.174490  33.005 -1797.140595 -1808.501018 -1819.169926 -1668.371983
115812  gdb_115813                OCC1CCC2(O)CC12       3.74943    1.018090    0.908030   1.8034   78.03 -0.2502  0.0758  0.3260  1328.4994  0.182895 -424.219121 -424.210143 -424.209199 -424.252498  34.992 -1982.478516 -1995.508740 -2007.363640 -1840.541000
115813  gdb_115814                OCC1OCC2(O)CC12       4.02305    1.062000    0.946900   1.9702   71.12 -0.2459  0.0647  0.3105  1252.3556  0.159247 -460.142926 -460.134390 -460.133446 -460.175901  33.046 -1798.332235 -1809.862085 -1820.530993 -1669.257399
115814  gdb_115815                CCC1CC2(CC2)CO1       4.37260    0.910660    0.833100   1.2691   86.48 -0.2447  0.0884  0.3331  1494.8494  0.206151 -388.291646 -388.282347 -388.281403 -388.326652  35.278 -2164.321839 -2178.928366 -2191.969258 -2010.291597
115815  gdb_115816                CCC1CC2(CN2)CO1       4.48126    0.912720    0.833390   2.3473   82.82 -0.2393  0.0767  0.3160  1468.0718  0.194981 -404.333390 -404.324297 -404.323353 -404.367794  34.376 -2041.912403 -2055.759017 -2068.206913 -1893.881775
115816  gdb_115817                CCC1CC2(CO2)CO1       3.24862    1.111810    1.042980   1.7545   78.32 -0.2470  0.0782  0.3252  1272.8236  0.182136 -424.215945 -424.206951 -424.206007 -424.250206  33.685 -1980.485547 -1993.505732 -2005.360632 -1839.102750
115817  gdb_115818                CCC1CCC2(CC2)C1       4.04120    0.879050    0.798740   0.2264   93.15 -0.2581  0.0856  0.3436  1572.9184  0.230069 -352.368376 -352.358873 -352.357929 -352.403449  36.883 -2348.803838 -2365.060086 -2379.286970 -2181.700701
115818  gdb_115819                CCC1CCC2(CC2)O1       2.97475    1.122360    0.923730   1.3925   86.51 -0.2195  0.0888  0.3084  1385.4853  0.205698 -388.295373 -388.286076 -388.285132 -388.330701  35.594 -2166.660565 -2181.268347 -2194.309239 -2012.832381
115819  gdb_115820                CCC1CCC2(CO2)C1       4.20734    0.885780    0.803330   1.8603   85.79 -0.2534  0.0748  0.3282  1519.9510  0.206018 -388.295331 -388.286105 -388.285161 -388.329943  35.312 -2166.634210 -2181.286545 -2194.327437 -2012.356730
115820  gdb_115821                CCC1COC2(CC2)C1       4.34283    0.903010    0.828080   1.5350   86.26 -0.2245  0.0833  0.3077  1501.7200  0.205997 -388.289646 -388.280370 -388.279426 -388.324739  35.429 -2163.066821 -2177.687781 -2190.728673 -2009.091173
115821  gdb_115822                CCC1OCC2(CC2)O1       4.30175    0.988890    0.897540   0.9651   79.60 -0.2453  0.0897  0.3350  1388.6000  0.181871 -424.220486 -424.211396 -424.210452 -424.254973  33.893 -1983.335066 -1996.295009 -2008.149909 -1842.094085
115822  gdb_115823                COC1CC2(CC2)CO1       4.26832    1.002130    0.936870   0.5788   79.28 -0.2573  0.0884  0.3457  1344.8030  0.182739 -424.215455 -424.206539 -424.205594 -424.250048  33.388 -1980.178068 -1993.247198 -2005.101471 -1839.003603
115823  gdb_115824                COC1CC2(CN2)CO1       3.28874    1.178470    1.092120   1.7311   75.30 -0.2456  0.0811  0.3266  1210.0618  0.171397 -440.257334 -440.248553 -440.247608 -440.291458  32.536 -1857.853346 -1870.118010 -1881.379286 -1722.761954
115824  gdb_115825                COC1CC2(CO2)CO1       3.52613    1.130780    1.064830   1.6653   71.66 -0.2615  0.0765  0.3380  1214.4696  0.158553 -460.140236 -460.131557 -460.130613 -460.174386  31.848 -1796.644236 -1808.084352 -1818.753260 -1668.306723
115825  gdb_115826                COC1CCC2(CC2)C1       4.13469    0.921950    0.834570   1.0933   86.51 -0.2462  0.0818  0.3280  1479.5074  0.206279 -388.283572 -388.274332 -388.273388 -388.318489  35.206 -2159.255331 -2173.898881 -2186.939774 -2005.169241
115826  gdb_115827                COC1CCC2(CC2)O1       2.96602    1.257040    1.051460   0.5347   79.19 -0.2331  0.0905  0.3236  1236.5860  0.182401 -424.219503 -424.210637 -424.209693 -424.253520  33.649 -1982.718224 -1995.818730 -2007.673630 -1841.182315
115827  gdb_115828                COC1CCC2(CO2)C1       4.30328    0.928310    0.838210   2.5561   79.20 -0.2515  0.0698  0.3213  1429.3391  0.182121 -424.210054 -424.201067 -424.200123 -424.244499  33.679 -1976.788892 -1989.813469 -2001.668369 -1835.521556
115828  gdb_115829                COC1COC2(CC2)C1       3.40119    1.109000    1.021200   1.5656   79.37 -0.2295  0.0854  0.3149  1280.3166  0.181955 -424.203897 -424.194853 -424.193909 -424.238919  33.757 -1972.925319 -1985.914128 -1997.769028 -1832.020056
115829  gdb_115830                OCC1CC2(CC2)CO1       3.36007    1.072100    1.008740   2.8913   78.28 -0.2433  0.0843  0.3276  1279.2922  0.183468 -424.214084 -424.205341 -424.204397 -424.247986  33.470 -1979.317753 -1992.495442 -2004.350342 -1837.709680
115830  gdb_115831                OCC1CC2(CN2)CO1       3.32420    1.104900    1.036940   3.3777   74.63 -0.2442  0.0672  0.3114  1236.4909  0.172138 -440.255278 -440.246657 -440.245713 -440.289131  32.611 -1856.563188 -1868.928252 -1880.190156 -1721.301740
115831  gdb_115832                OCC1CC2(CO2)CO1       3.31533    1.125920    1.057370   3.4652   71.02 -0.2478  0.0711  0.3189  1205.4693  0.159205 -460.138995 -460.130446 -460.129502 -460.172842  31.981 -1795.865497 -1807.387190 -1818.056098 -1667.337849
115832  gdb_115833                OCC1CCC2(CC2)C1       4.13374    0.886630    0.805920   1.2774   85.98 -0.2589  0.0779  0.3368  1498.1190  0.206728 -388.289443 -388.280205 -388.279261 -388.324297  35.548 -2162.939437 -2177.584242 -2190.625134 -2008.813814
115833  gdb_115834                OCC1CCC2(CC2)O1       3.02728    1.169660    0.969910   2.6595   78.81 -0.2332  0.0787  0.3119  1284.8386  0.183070 -424.217869 -424.209130 -424.208185 -424.251827  33.755 -1981.692875 -1994.873074 -2006.727346 -1840.119942
115834  gdb_115835                OCC1CCC2(CO2)C1       4.27875    0.895580    0.812360   1.6813   78.68 -0.2545  0.0732  0.3277  1444.1675  0.182617 -424.216509 -424.207522 -424.206578 -424.251022  34.004 -1980.839463 -1993.864039 -2005.718939 -1839.614797
115835  gdb_115836                OCC1COC2(CC2)C1       4.20755    0.964020    0.906370   1.6664   78.83 -0.2306  0.0764  0.3070  1359.9539  0.182893 -424.211441 -424.202550 -424.201605 -424.245547  33.943 -1977.659247 -1990.744065 -2002.598337 -1836.179185
115836  gdb_115837                OCC1OCC2(CC2)O1       3.35293    1.198900    1.115940   2.0936   71.81 -0.2450  0.0787  0.3236  1170.6361  0.158999 -460.141157 -460.132644 -460.131700 -460.174946  32.109 -1797.222172 -1808.766455 -1819.435363 -1668.658128
115837  gdb_115838                CC1C2C(CO)CCN12       2.65921    1.222330    1.084290   2.3019   81.25 -0.2162  0.0746  0.2908  1237.5170  0.195460 -404.323778 -404.314668 -404.313724 -404.357473  34.769 -2035.880787 -2049.716733 -2062.164629 -1887.405255
115838  gdb_115839                CC1C2CCC(CO)C12       2.53210    1.222750    1.064550   1.2104   84.85 -0.2570  0.0767  0.3337  1271.1213  0.207143 -388.287074 -388.277776 -388.276832 -388.320984  35.651 -2161.452868 -2176.060022 -2189.100915 -2006.734876
115839  gdb_115840                CC1C2CCC(CO)N12       2.27930    1.555130    1.261230   1.0935   81.25 -0.2216  0.0663  0.2879  1126.2568  0.195476 -404.325078 -404.316045 -404.315101 -404.358654  34.770 -2036.696549 -2050.580813 -2063.028709 -1888.146343
115840  gdb_115841                CC1C2COC(CO)C12       2.67731    1.287940    1.142950   2.6554   77.89 -0.2451  0.0746  0.3198  1184.0490  0.183738 -424.215685 -424.206978 -424.206034 -424.248860  33.628 -1980.322395 -1993.522674 -2005.377574 -1838.258123
115841  gdb_115842                CC1C2OCC(CO)C12       2.63342    1.255240    1.099020   2.4339   77.61 -0.2248  0.0717  0.2965  1209.0506  0.183021 -424.203865 -424.194764 -424.193820 -424.237734  34.109 -1972.905239 -1985.858280 -1997.713180 -1831.276457
115842  gdb_115843                CCC1CCC2C(C)C12       2.49944    1.207330    1.053080   0.1174   91.96 -0.2547  0.0778  0.3325  1335.8549  0.230529 -352.365698 -352.356158 -352.355214 -352.399820  36.945 -2347.123368 -2363.356399 -2377.583283 -2179.423471
115843  gdb_115844                CCC1CCC2C(O)C12       2.64428    1.226260    1.088220   1.2815   84.79 -0.2413  0.0652  0.3066  1268.6192  0.207202 -388.292569 -388.283490 -388.282546 -388.326101  35.483 -2164.901030 -2179.645609 -2192.686501 -2009.945840
115844  gdb_115845                CCC1COC2C(C)C12       2.60081    1.233230    1.081770   1.5061   84.65 -0.2242  0.0778  0.3020  1276.7057  0.206370 -388.282386 -388.273030 -388.272085 -388.316480  35.432 -2158.511106 -2173.081865 -2186.122129 -2003.908576
115845  gdb_115846                CCC1COC2C(O)C12       2.76433    1.262520    1.133440   1.0496   77.09 -0.2346  0.0753  0.3099  1201.2296  0.182997 -424.208459 -424.199521 -424.198577 -424.242141  33.941 -1975.788015 -1988.843340 -2000.698240 -1834.041890
115846  gdb_115847                CCC1OCC2C(C)C12       2.65000    1.270620    1.126940   1.3634   85.44 -0.2424  0.0804  0.3228  1249.3954  0.206644 -388.293348 -388.284216 -388.283272 -388.326944  35.248 -2165.389859 -2180.101180 -2193.142072 -2010.474830
115847  gdb_115848                CCC1OCC2C(O)C12       2.77849    1.304430    1.172560   2.0646   77.74 -0.2361  0.0713  0.3074  1178.1111  0.183633 -424.219478 -424.210954 -424.210009 -424.252467  33.372 -1982.702537 -1996.017650 -2007.871923 -1840.521548
115848  gdb_115849                  CCC1OCC2C1N2C       3.27483    1.133150    1.090250   0.7499   82.04 -0.2201  0.0856  0.3057  1264.4790  0.194514 -404.326808 -404.317705 -404.316761 -404.360555  34.441 -2037.782139 -2051.622478 -2064.070374 -1889.339238
115849  gdb_115850                CN1C2CCC(CO)C12       2.66409    1.239500    1.081230   1.0691   81.73 -0.2155  0.0755  0.2910  1232.6723  0.194991 -404.320443 -404.311223 -404.310279 -404.354337  34.851 -2033.788044 -2047.554964 -2060.002860 -1885.437387
115850  gdb_115851                CN1C2COC(CO)C12       2.81170    1.302970    1.157810   1.7851   74.77 -0.2258  0.0785  0.3043  1149.2543  0.171802 -440.246984 -440.238430 -440.237486 -440.280009  32.733 -1851.358628 -1863.765736 -1875.027640 -1715.577603
115851  gdb_115852                COC1CCC2C(C)C12       2.51600    1.326720    1.131390   1.0402   85.44 -0.2418  0.0772  0.3190  1235.2706  0.206519 -388.281919 -388.272537 -388.271593 -388.316219  35.299 -2158.218059 -2172.772503 -2185.813395 -2003.744796
115852  gdb_115853                COC1CCC2C(O)C12       2.67555    1.401910    1.206210   2.2139   77.89 -0.2444  0.0745  0.3189  1142.0752  0.183791 -424.211457 -424.202834 -424.201890 -424.244545  33.386 -1977.669287 -1990.922277 -2002.777177 -1835.550421
115853  gdb_115854                  COC1CCC2C1N2C       3.08211    1.144240    1.069050   1.9099   82.58 -0.2188  0.0793  0.2980  1271.2032  0.194445 -404.315211 -404.305972 -404.305028 -404.349399  34.440 -2030.504917 -2044.259915 -2056.707811 -1882.338747
115854  gdb_115855                COC1CCN2C(C)C12       2.62887    1.340530    1.160010   1.8304   81.75 -0.2189  0.0764  0.2953  1196.2956  0.194634 -404.317906 -404.308639 -404.307695 -404.352106  34.507 -2032.196054 -2045.933481 -2058.381377 -1884.037414
115855  gdb_115856                COC1COC2C(C)C12       2.53807    1.435820    1.184840   1.7900   78.67 -0.2333  0.0768  0.3101  1157.8752  0.182235 -424.198268 -424.189198 -424.188254 -424.232201  33.700 -1969.393071 -1982.365564 -1994.220464 -1827.804450
115856  gdb_115857                COC1COC2C(O)C12       2.74970    1.437940    1.231220   3.0277   70.82 -0.2236  0.0668  0.2904  1090.2308  0.159343 -460.123187 -460.114733 -460.113789 -460.156203  32.012 -1785.945835 -1797.527141 -1808.196049 -1656.896726
115857  gdb_115858                COC1OCC2C(C)C12       2.65487    1.406010    1.210940   1.1514   78.76 -0.2514  0.0828  0.3342  1151.0156  0.182847 -424.214739 -424.205784 -424.204840 -424.248358  33.517 -1979.728772 -1992.773429 -2004.628329 -1837.943113
115858  gdb_115859                COC1OCC2C(O)C12       2.71207    1.511570    1.272570   1.9561   71.05 -0.2467  0.0736  0.3202  1068.4285  0.159718 -460.141549 -460.133079 -460.132135 -460.174973  31.736 -1797.468155 -1809.039421 -1819.708329 -1668.675070
115859  gdb_115860                  COC1OCC2C1N2C       3.39446    1.193570    1.143950   0.7530   75.44 -0.2271  0.0921  0.3192  1184.6875  0.170988 -440.250043 -440.241252 -440.240308 -440.283510  32.618 -1853.278178 -1865.536566 -1876.798470 -1717.774512
115860  gdb_115861                OCC1CCC2C(O)C12       2.66200    1.259970    1.106760   1.5213   77.65 -0.2470  0.0684  0.3154  1198.9396  0.183732 -424.214352 -424.205433 -424.204489 -424.247782  34.281 -1979.485926 -1992.553173 -2004.408073 -1837.581668
115861  gdb_115862                OCC1COC2C(O)C12       2.79446    1.293220    1.157180   1.1811   69.93 -0.2376  0.0724  0.3100  1130.6343  0.159544 -460.130511 -460.121761 -460.120817 -460.164231  32.643 -1790.541711 -1801.937274 -1812.606182 -1661.934369
115862  gdb_115863                OCC1OCC2C(O)C12       2.81359    1.313660    1.179940   2.5957   70.28 -0.2434  0.0632  0.3066  1119.2301  0.160553 -460.141101 -460.132936 -460.131992 -460.173756  31.901 -1797.187031 -1808.949687 -1819.618595 -1667.911392
115863  gdb_115864                  CC12CC1CCC2CO       2.36618    1.360470    1.028310   1.1930   85.00 -0.2539  0.0794  0.3333  1264.8474  0.206551 -388.295611 -388.286340 -388.285396 -388.329250  36.117 -2166.809912 -2181.434010 -2194.474902 -2011.921866
115864  gdb_115865                  CC12CC1COC2CO       2.47522    1.408770    1.072990   2.6931   77.96 -0.2466  0.0838  0.3305  1198.3060  0.183075 -424.221611 -424.212772 -424.211828 -424.254852  34.165 -1984.041013 -1997.158462 -2009.013362 -1842.018157
115865  gdb_115866                  CC12CC1OCC2CO       2.41041    1.367460    1.038150   1.0317   77.12 -0.2290  0.0636  0.2926  1221.2491  0.182501 -424.209788 -424.200707 -424.199763 -424.243413  34.676 -1976.621975 -1989.587566 -2001.442466 -1834.840081
115866  gdb_115867                  CC12CN1CCC2CO       2.46809    1.354530    1.041240   2.1165   81.46 -0.2252  0.0755  0.3007  1236.2416  0.194784 -404.333981 -404.324822 -404.323878 -404.367583  35.279 -2042.283261 -2056.088459 -2068.536355 -1893.749371
115867  gdb_115868                  CC12NC1CCC2CO       2.39916    1.386850    1.034870   1.7618   81.71 -0.2283  0.0757  0.3040  1238.7071  0.195177 -404.340375 -404.331215 -404.330270 -404.373987  35.350 -2046.295554 -2060.100124 -2072.547393 -1897.767939
115868  gdb_115869                  CC12NC1COC2CO       2.49678    1.434890    1.084190   3.8511   74.81 -0.2338  0.0681  0.3019  1172.7592  0.171490 -440.262584 -440.253806 -440.252862 -440.295910  33.443 -1861.147768 -1873.414314 -1884.676218 -1725.555624
115869  gdb_115870                  CC12OC1CCC2CO       2.42755    1.404970    1.036520   1.1586   77.82 -0.2523  0.0779  0.3303  1218.0703  0.182260 -424.226975 -424.217828 -424.216884 -424.260704  34.721 -1987.406972 -2000.331147 -2012.186047 -1845.690339
115870  gdb_115871                  CC12OC1COC2CO       2.51877    1.457710    1.087380   3.0273   70.96 -0.2498  0.0834  0.3332  1151.5658  0.158580 -460.147732 -460.138999 -460.138055 -460.181105  32.790 -1801.348043 -1812.754274 -1823.423182 -1672.522956
115871  gdb_115872                  CCC1CCC2CC12C       2.33810    1.343230    1.017820   0.1754   92.10 -0.2514  0.0837  0.3351  1327.5178  0.229996 -352.374531 -352.365051 -352.364107 -352.408330  37.376 -2352.666155 -2368.936836 -2383.163720 -2184.763572
115872  gdb_115873                  CCC1CCC2CC12O       2.40246    1.346460    1.023640   1.2149   84.80 -0.2498  0.0754  0.3252  1281.7241  0.206300 -388.298259 -388.289026 -388.288081 -388.331843  36.296 -2168.471556 -2183.119499 -2196.159763 -2013.548997
115873  gdb_115874                  CCC1CCC2OC12C       2.39993    1.386380    1.025720   1.7432   84.90 -0.2498  0.0856  0.3354  1280.2964  0.205750 -388.306090 -388.296754 -388.295810 -388.339910  35.965 -2173.385579 -2187.968888 -2201.009780 -2018.611112
115874  gdb_115875                  CCC1COC2CC12C       2.38893    1.362800    1.036240   1.5666   84.57 -0.2232  0.0798  0.3030  1277.5883  0.205857 -388.289457 -388.280163 -388.279219 -388.323189  35.933 -2162.948222 -2177.557886 -2190.598778 -2008.118534
115875  gdb_115876                  CCC1COC2CC12O       2.45348    1.364030    1.040990   2.3964   77.38 -0.2252  0.0676  0.2928  1232.9781  0.182028 -424.211711 -424.202656 -424.201711 -424.245273  34.885 -1977.828674 -1990.810581 -2002.664853 -1836.007248
115876  gdb_115877                  CCC1OCC2CC12C       2.44207    1.393420    1.063040   1.4494   85.57 -0.2459  0.0868  0.3327  1260.3053  0.205863 -388.299472 -388.290175 -388.289230 -388.333204  35.840 -2169.232725 -2183.840507 -2196.880771 -2014.403036
115877  gdb_115878                  CCC1OCC2CC12O       2.50809    1.393310    1.068320   1.2492   78.30 -0.2500  0.0701  0.3201  1215.5850  0.182163 -424.221204 -424.212170 -424.211226 -424.254690  34.755 -1983.785617 -1996.780701 -2008.635601 -1841.916500
115878  gdb_115879                  CCC1OCC2NC12C       2.46347    1.418040    1.072290   2.8125   82.45 -0.2333  0.0724  0.3056  1235.3661  0.194438 -404.340219 -404.331032 -404.330088 -404.373931  35.036 -2046.197662 -2059.985290 -2072.433186 -1897.732798
115879  gdb_115880                  CCC1OCC2OC12C       2.48579    1.439140    1.075090   2.1876   78.55 -0.2503  0.0870  0.3372  1214.2111  0.181492 -424.225845 -424.216683 -424.215739 -424.259632  34.416 -1986.697887 -1999.612649 -2011.467549 -1845.017650
115880  gdb_115881                  COC1CCC2CC12C       2.36645    1.449410    1.076800   1.0719   85.73 -0.2432  0.0832  0.3264  1242.2684  0.206037 -388.290474 -388.281157 -388.280213 -388.324306  35.767 -2163.586399 -2178.181630 -2191.222522 -2008.819461
115881  gdb_115882                  COC1CCC2CC12O       2.43899    1.452250    1.084920   1.4392   78.35 -0.2476  0.0841  0.3317  1196.0805  0.182463 -424.214324 -424.205337 -424.204393 -424.247824  34.585 -1979.468355 -1992.492932 -2004.347832 -1837.608023
115882  gdb_115883                  COC1CCC2NC12C       2.41871    1.471080    1.075800   1.8019   82.43 -0.2269  0.0756  0.3025  1219.7957  0.194718 -404.333309 -404.324173 -404.323229 -404.366926  34.941 -2041.861575 -2055.681206 -2068.129102 -1893.337098
115883  gdb_115884                  COC1CCC2OC12C       2.45007    1.488360    1.076730   2.5655   78.50 -0.2463  0.0804  0.3267  1200.0922  0.181784 -424.219599 -424.210486 -424.209542 -424.253295  34.321 -1982.778465 -1995.723976 -2007.578876 -1841.041125
115884  gdb_115885                  COC1CCN2CC12C       2.46367    1.443120    1.092290   1.8239   82.07 -0.2274  0.0803  0.3076  1213.7769  0.194193 -404.327367 -404.318152 -404.317208 -404.361179  34.972 -2038.132917 -2051.902974 -2064.350870 -1889.730803
115885  gdb_115886                  COC1COC2CC12C       2.40596    1.469900    1.098350   1.3148   78.26 -0.2279  0.0776  0.3055  1193.8129  0.181801 -424.203568 -424.194430 -424.193486 -424.237348  34.348 -1972.718869 -1985.648692 -1997.503592 -1831.034239
115886  gdb_115887                  COC1COC2CC12O       2.47621    1.470320    1.104940   2.0085   70.97 -0.2304  0.0742  0.3046  1148.9819  0.158168 -460.125803 -460.116984 -460.116040 -460.159304  33.173 -1787.587398 -1798.939664 -1809.608572 -1658.842632
115887  gdb_115888                  COC1OCC2CC12C       2.45114    1.510380    1.129980   1.2351   79.06 -0.2546  0.0901  0.3447  1175.7763  0.182096 -424.220055 -424.210929 -424.209985 -424.253844  34.121 -1983.064609 -1996.001963 -2007.856863 -1841.385627
115888  gdb_115889                  COC1OCC2CC12O       2.52440    1.508770    1.136420   0.2553   71.72 -0.2566  0.0816  0.3382  1131.2394  0.158588 -460.141883 -460.133121 -460.132177 -460.175270  32.902 -1797.677743 -1809.065776 -1819.734684 -1668.861441
115889  gdb_115890                  COC1OCC2NC12C       2.48494    1.530840    1.129270   2.6332   75.87 -0.2360  0.0737  0.3097  1156.4638  0.170569 -440.257951 -440.248949 -440.248005 -440.291698  33.336 -1858.240519 -1870.366503 -1881.628407 -1722.912556
115890  gdb_115891                  COC1OCC2OC12C       2.50647    1.556040    1.132280   2.5334   71.98 -0.2533  0.0806  0.3339  1135.7810  0.157639 -460.143267 -460.134282 -460.133338 -460.177117  32.711 -1798.546216 -1809.794314 -1820.463222 -1670.020450
115891  gdb_115892                  OCC1CCC2CC12O       2.43163    1.361400    1.033060   2.2008   77.75 -0.2530  0.0725  0.3255  1219.9702  0.182819 -424.218775 -424.209742 -424.208798 -424.252223  35.045 -1982.261398 -1995.257109 -2007.112009 -1840.368435
115892  gdb_115893                  OCC1COC2CC12O       2.48557    1.382770    1.053880   3.5080   70.41 -0.2259  0.0654  0.2913  1169.3908  0.158638 -460.132283 -460.123463 -460.122519 -460.165641  33.584 -1791.653657 -1803.005294 -1813.674202 -1662.819156
115893  gdb_115894                  OCC1OCC2CC12O       2.54514    1.405780    1.077730   2.2142   70.75 -0.2506  0.0625  0.3131  1153.9177  0.159304 -460.142751 -460.134167 -460.133222 -460.175772  33.101 -1798.222421 -1809.722151 -1820.390431 -1669.176450
115894  gdb_115895                  CCC1CCC2CC1C2       3.10189    1.174180    1.023660   0.0347   91.78 -0.2725  0.0825  0.3550  1321.2772  0.232264 -352.365682 -352.357136 -352.356191 -352.398556  34.799 -2347.113328 -2363.970103 -2378.196359 -2178.630299
115895  gdb_115896                  CCC1CCC2CC1O2       3.08781    1.245020    1.111340   1.5848   84.25 -0.2334  0.0789  0.3123  1232.2271  0.208173 -388.291631 -388.283245 -388.282301 -388.324506  33.423 -2164.312426 -2179.491869 -2192.532761 -2008.944963
115896  gdb_115897                  CCC1COC2CC1C2       3.21291    1.207800    1.055400   1.4629   84.74 -0.2339  0.0836  0.3175  1259.3970  0.208068 -388.282795 -388.274468 -388.273524 -388.315500  33.452 -2158.767757 -2173.984223 -2187.025115 -2003.293617
115897  gdb_115898                  CCC1COC2CN1C2       3.13851    1.297670    1.106380   0.3147   81.57 -0.2100  0.0819  0.2918  1198.1658  0.196323 -404.311670 -404.303482 -404.302538 -404.344259  32.653 -2028.282908 -2042.697417 -2055.145313 -1879.113351
115898  gdb_115899                  CCC1OCC2CC1C2       3.14441    1.270970    1.132000   1.3460   85.08 -0.2406  0.0805  0.3211  1215.6956  0.207947 -388.287099 -388.278641 -388.277696 -388.320196  33.413 -2161.468556 -2176.602818 -2189.643082 -2006.240399
115899  gdb_115900                  CCC1OCC2CC1O2       3.23750    1.319260    1.180690   1.1831   77.69 -0.2337  0.0855  0.3192  1151.3710  0.183875 -424.212724 -424.204551 -424.203607 -424.245449  31.965 -1978.464341 -1991.999710 -2003.854610 -1836.117689
115900  gdb_115901                  COC1CCC2CC1C2       3.17989    1.241100    1.078060   1.0233   85.30 -0.2438  0.0825  0.3263  1238.2096  0.208276 -388.282511 -388.274143 -388.273199 -388.315400  33.216 -2158.589544 -2173.780282 -2186.821174 -2003.230866
115901  gdb_115902                  COC1CCC2CC1O2       3.31508    1.259150    1.093440   2.4954   77.86 -0.2365  0.0761  0.3126  1193.4389  0.184181 -424.205331 -424.197155 -424.196210 -424.238124  31.812 -1973.825167 -1987.358654 -1999.212926 -1831.521186
115902  gdb_115903                  COC1COC2CC1C2       3.29409    1.275260    1.110920   0.9273   78.31 -0.2364  0.0855  0.3219  1178.8164  0.183974 -424.198233 -424.190054 -424.189110 -424.231012  31.915 -1969.371108 -1982.902712 -1994.757612 -1827.058342
115903  gdb_115904                  COC1OCC2CC1C2       3.18176    1.382600    1.228680   0.5543   78.32 -0.2572  0.0855  0.3427  1117.7311  0.184537 -424.213398 -424.205317 -424.204372 -424.246024  31.516 -1978.887282 -1992.480382 -2004.334655 -1836.478507
115904  gdb_115905                  COC1OCC2CC1O2       3.32419    1.398980    1.245800   1.7206   71.09 -0.2369  0.0844  0.3213  1076.0123  0.160211 -460.133178 -460.125271 -460.124327 -460.165742  30.155 -1792.215277 -1804.139831 -1814.808739 -1662.882535
115905  gdb_115906                  OCC1CCC2CC1C2       3.02667    1.226990    1.090050   1.2405   84.28 -0.2611  0.0753  0.3364  1223.8907  0.208958 -388.285073 -388.276714 -388.275770 -388.317839  33.539 -2160.197222 -2175.393608 -2188.434500 -2004.761361
115906  gdb_115907                  OCC1CCC2CC1O2       3.12666    1.272390    1.132540   0.3222   77.04 -0.2351  0.0778  0.3128  1161.2776  0.184819 -424.213998 -424.205852 -424.204907 -424.246611  32.137 -1979.263787 -1992.816099 -2004.670372 -1836.846855
115907  gdb_115908                  OCC1COC2CC1C2       3.26020    1.229080    1.070600   2.6183   77.64 -0.2329  0.0722  0.3051  1191.4275  0.184658 -424.204101 -424.195998 -424.195054 -424.236633  32.158 -1973.053331 -1986.632626 -1998.487526 -1830.585570
115908  gdb_115909                  OCC1COC2CN1C2       3.14591    1.352740    1.137260   1.9036   74.29 -0.2265  0.0759  0.3024  1118.1766  0.173640 -440.236251 -440.228618 -440.227674 -440.268276  30.676 -1844.623574 -1857.608618 -1868.870522 -1708.215040
115909  gdb_115910                  OCC1OCC2CC1C2       3.18406    1.297750    1.146860   2.8586   77.62 -0.2436  0.0734  0.3170  1147.9298  0.185026 -424.210328 -424.202285 -424.201341 -424.243221  31.710 -1976.960829 -1990.577775 -2002.432675 -1834.719599
115910  gdb_115911                  OCC1OCC2CC1O2       3.28506    1.345010    1.197320   2.8671   70.21 -0.2392  0.0781  0.3173  1085.0303  0.160959 -460.135180 -460.127463 -460.126519 -460.167432  30.295 -1793.471550 -1805.515330 -1816.184238 -1663.943025
115911  gdb_115912                  CCC1CC2CC2CO1       3.50593    1.114560    0.944690   1.1901   85.41 -0.2439  0.0818  0.3256  1344.2625  0.207527 -388.294156 -388.285399 -388.284454 -388.327555  34.364 -2165.896887 -2180.843524 -2193.883788 -2010.858238
115912  gdb_115913                  CCC1CC2NC2CO1       3.59129    1.115440    0.940050   2.4561   82.31 -0.2395  0.0710  0.3106  1326.0875  0.196051 -404.335626 -404.327003 -404.326058 -404.368910  33.563 -2043.315514 -2057.457056 -2069.904325 -1894.582075
115913  gdb_115914                  CCC1CC2OC2CO1       3.61984    1.122010    0.944550   2.3097   78.42 -0.2543  0.0840  0.3382  1301.9728  0.183183 -424.220343 -424.211799 -424.210855 -424.253607  32.827 -1983.245332 -1996.547895 -2008.402795 -1841.236908
115914  gdb_115915                  CCC1CCC2CC2C1       3.36900    1.032950    0.877480   0.1818   92.04 -0.2576  0.0802  0.3378  1448.2457  0.231576 -352.369569 -352.360516 -352.359572 -352.403256  35.957 -2349.552456 -2366.091083 -2380.317967 -2181.579592
115915  gdb_115916                  CCC1CCC2CC2O1       3.19371    1.156760    0.947210   1.2685   85.77 -0.2367  0.0849  0.3216  1342.3882  0.206969 -388.292553 -388.283678 -388.282734 -388.326058  34.716 -2164.890990 -2179.763581 -2192.804473 -2009.918857
115916  gdb_115917                  CCC1CCC2OC2C1       3.43177    1.054140    0.892600   1.7912   84.94 -0.2563  0.0824  0.3387  1390.1584  0.207472 -388.300624 -388.291821 -388.290877 -388.334165  34.337 -2169.955615 -2184.873386 -2197.914278 -2015.006073
115917  gdb_115918                  CCC1CN2CC2CO1       3.59590    1.131780    0.960620   0.5352   82.19 -0.2176  0.0876  0.3051  1308.6309  0.195681 -404.326395 -404.317755 -404.316811 -404.359764  33.456 -2037.522978 -2051.653853 -2064.101749 -1888.842878
115918  gdb_115919                  CCC1COC2CC2C1       3.51047    1.062820    0.902540   1.3573   84.80 -0.2222  0.0787  0.3009  1384.9594  0.207277 -388.283588 -388.274715 -388.273771 -388.317222  34.646 -2159.265372 -2174.139217 -2187.180109 -2004.374188
115919  gdb_115920                  CCC1COC2CC2O1       3.37408    1.174400    0.964760   0.4859   78.56 -0.2260  0.0810  0.3070  1286.7821  0.182724 -424.204400 -424.195719 -424.194775 -424.237823  33.347 -1973.240956 -1986.457551 -1998.312451 -1831.332306
115920  gdb_115921                  CCC1OCC2CC2O1       3.67151    1.167970    0.981810   1.5789   78.62 -0.2465  0.0873  0.3337  1275.0967  0.183226 -424.220432 -424.211896 -424.210952 -424.253665  32.953 -1983.301180 -1996.608764 -2008.463664 -1841.273303
115921  gdb_115922                  COC1CC2CC2CO1       3.62560    1.172050    0.988880   1.5843   78.78 -0.2501  0.0827  0.3328  1259.3099  0.183777 -424.215399 -424.206884 -424.205940 -424.248698  32.624 -1980.142928 -1993.463689 -2005.318589 -1838.156466
115922  gdb_115923                  COC1CC2NC2CO1       3.71664    1.173850    0.983970   2.8537   75.63 -0.2432  0.0703  0.3135  1240.8104  0.172296 -440.256338 -440.247966 -440.247022 -440.289489  31.817 -1857.228347 -1869.749662 -1881.011566 -1721.526388
115923  gdb_115924                  COC1CC2OC2CO1       3.74736    1.180980    0.989020   2.8282   71.77 -0.2601  0.0875  0.3475  1217.1506  0.159419 -460.140852 -460.132557 -460.131613 -460.173988  31.083 -1797.030781 -1808.711861 -1819.380769 -1668.056974
115924  gdb_115925                  COC1CCC2CC2C1       3.47094    1.082610    0.917120   1.1498   85.41 -0.2421  0.0786  0.3208  1361.6445  0.207720 -388.285956 -388.277140 -388.276196 -388.319504  34.318 -2160.751313 -2175.660927 -2188.701819 -2005.806163
115925  gdb_115926                  COC1CCC2CC2O1       2.95144    1.360460    1.154340   0.4571   78.10 -0.2321  0.0850  0.3171  1160.7131  0.183809 -424.209254 -424.200759 -424.199814 -424.242478  32.791 -1976.286885 -1989.620196 -2001.474468 -1834.253360
115926  gdb_115927                  COC1CCC2CN2C1       3.53883    1.106780    0.936080   1.9928   82.20 -0.2161  0.0803  0.2964  1322.3939  0.195773 -404.318062 -404.309326 -404.308381 -404.351654  33.499 -2032.293946 -2046.364580 -2058.811848 -1883.753780
115927  gdb_115928                  COC1CCC2OC2C1       3.54789    1.104740    0.933080   2.4615   78.34 -0.2495  0.0815  0.3311  1304.8075  0.183520 -424.216477 -424.207889 -424.206944 -424.249941  32.728 -1980.819382 -1994.094335 -2005.948608 -1838.936460
115928  gdb_115929                  COC1CN2CC2CO1       3.70179    1.192990    1.008800   1.5897   75.61 -0.2218  0.0888  0.3106  1223.5033  0.171929 -440.246694 -440.238292 -440.237348 -440.279991  31.723 -1851.176650 -1863.679140 -1874.941044 -1715.566308
115929  gdb_115930                  COC1CNC2CC2O1       3.02798    1.372930    1.173960   0.8935   74.42 -0.2013  0.0760  0.2773  1128.2175  0.172498 -440.242842 -440.234499 -440.233555 -440.275841  32.180 -1848.759486 -1861.298998 -1872.560902 -1712.962146
115930  gdb_115931                  COC1COC2CC2C1       3.62457    1.111710    0.943170   0.7608   78.16 -0.2236  0.0788  0.3023  1300.8421  0.183423 -424.198336 -424.189696 -424.188752 -424.231798  33.025 -1969.435741 -1982.678064 -1994.532964 -1827.551564
115931  gdb_115932                  COC1COC2CC2O1       3.08731    1.374030    1.174610   0.9454   70.96 -0.2215  0.0755  0.2970  1111.3103  0.159509 -460.118552 -460.110270 -460.109326 -460.151697  31.404 -1783.037331 -1794.726568 -1805.395476 -1654.069171
115932  gdb_115933                  OCC1CC2CC2CO1       3.52870    1.136090    0.958190   2.4311   77.95 -0.2532  0.0759  0.3290  1271.6810  0.184704 -424.217312 -424.209019 -424.208075 -424.250248  32.646 -1981.343352 -1994.803420 -2006.658320 -1839.129105
115933  gdb_115934                  OCC1CC2NC2CO1       3.62023    1.136600    0.952820   3.4642   74.85 -0.2475  0.0651  0.3126  1253.9067  0.173238 -440.258850 -440.250693 -440.249749 -440.291665  31.846 -1858.804650 -1871.460879 -1882.722783 -1722.891848
115934  gdb_115935                  OCC1CC2OC2CO1       3.65136    1.142410    0.956860   2.3007   71.03 -0.2615  0.0773  0.3388  1230.6754  0.160346 -460.143181 -460.135097 -460.134153 -460.175976  31.124 -1798.492250 -1810.305734 -1820.974642 -1669.304462
115935  gdb_115936                  OCC1CCC2CC2C1       3.41406    1.050480    0.888470   1.2358   84.89 -0.2571  0.0765  0.3336  1374.9472  0.208172 -388.291574 -388.282770 -388.281826 -388.324928  34.673 -2164.276658 -2179.193802 -2192.234694 -2009.209772
115936  gdb_115937                  OCC1CCC2CC2O1       3.21803    1.180900    0.957400   2.5387   78.22 -0.2478  0.0791  0.3269  1272.0258  0.184132 -424.215597 -424.207191 -424.206247 -424.248605  33.011 -1980.267174 -1993.656334 -2005.511234 -1838.098108
115937  gdb_115938                  OCC1CCC2CN2C1       3.49175    1.071790    0.905680   1.8380   81.70 -0.2139  0.0736  0.2875  1335.4610  0.196256 -404.324412 -404.315704 -404.314760 -404.357778  33.818 -2036.278628 -2050.366832 -2062.814728 -1887.596645
115938  gdb_115939                  OCC1CCC2OC2C1       3.47636    1.072590    0.904370   1.7923   77.85 -0.2570  0.0746  0.3316  1317.1692  0.184042 -424.222668 -424.214109 -424.213164 -424.255891  33.056 -1984.704290 -1997.997441 -2009.851714 -1842.670138
115939  gdb_115940                  OCC1CCN2CC2C1       3.57663    1.053410    0.896720   2.5231   81.69 -0.2158  0.0734  0.2891  1344.0956  0.196242 -404.325164 -404.316470 -404.315526 -404.358460  33.839 -2036.750514 -2050.847504 -2063.295400 -1888.024606
115940  gdb_115941                  OCC1CN2CC2CO1       3.62130    1.152380    0.974140   1.5494   74.74 -0.2252  0.0779  0.3031  1236.9235  0.172781 -440.248740 -440.240549 -440.239605 -440.281674  31.782 -1852.460534 -1865.095427 -1876.357332 -1716.622406
115941  gdb_115942                  OCC1COC2CC2C1       3.55080    1.083760    0.915530   2.5602   77.67 -0.2219  0.0708  0.2927  1311.1577  0.183855 -424.205253 -424.196638 -424.195693 -424.238538  33.351 -1973.776221 -1987.034231 -1998.888504 -1831.780975
115942  gdb_115943                  OCC1COC2CC2O1       3.39894    1.198540    0.975190   1.3888   71.10 -0.2349  0.0662  0.3011  1216.9503  0.159783 -460.126143 -460.117917 -460.116973 -460.159080  31.687 -1787.800751 -1799.525130 -1810.194038 -1658.702070
115943  gdb_115944                  OCC1OCC2CC2O1       3.16675    1.317060    1.130100   3.2312   71.13 -0.2564  0.0810  0.3374  1132.3832  0.160210 -460.140352 -460.132274 -460.131330 -460.173117  31.228 -1796.717027 -1808.534276 -1819.203184 -1667.510414
115944  gdb_115945                  CCC1CCC2CCC12       2.97500    1.172940    0.969640   0.1455   91.60 -0.2753  0.0770  0.3523  1357.5981  0.231352 -352.370549 -352.361569 -352.360625 -352.404322  35.385 -2350.167415 -2366.751850 -2380.978734 -2182.248516
115945  gdb_115946                  CCC1CCC2COC12       3.00945    1.235960    1.013690   1.6314   84.74 -0.2413  0.0781  0.3194  1283.7175  0.207660 -388.297487 -388.288817 -388.287873 -388.330917  33.597 -2167.987119 -2182.988349 -2196.029241 -2012.967923
115946  gdb_115947                  CCC1CCC2OCC12       3.06818    1.192310    0.990450   1.8024   84.50 -0.2408  0.0779  0.3187  1299.1986  0.207628 -388.296102 -388.287424 -388.286480 -388.329539  33.648 -2167.118019 -2182.114229 -2195.155121 -2012.103216
115947  gdb_115948                  CCC1COC2CCC12       3.08315    1.197940    0.991320   1.5466   84.44 -0.2390  0.0760  0.3150  1301.9602  0.207438 -388.292678 -388.283888 -388.282944 -388.326505  33.851 -2164.969428 -2179.895357 -2192.936250 -2010.199354
115948  gdb_115949                  CCC1COC2COC12       3.08912    1.268170    1.038610   0.7717   77.53 -0.2475  0.0740  0.3215  1227.0743  0.183806 -424.217736 -424.209309 -424.208364 -424.251046  32.026 -1981.609416 -1994.985398 -2006.839670 -1839.629857
115949  gdb_115950                  CCC1OCC2CCC12       3.12129    1.227710    1.018720   1.3300   85.14 -0.2463  0.0775  0.3238  1283.5009  0.207541 -388.295530 -388.286774 -388.285830 -388.329399  33.694 -2166.759084 -2181.706348 -2194.747240 -2012.015365
115950  gdb_115951                  CCC1OCC2COC12       2.98900    1.325760    1.078330   1.5463   77.59 -0.2473  0.0711  0.3184  1200.2981  0.183771 -424.213219 -424.204707 -424.203763 -424.246948  31.973 -1978.774958 -1992.097602 -2003.952502 -1837.058325
115951  gdb_115952                  CCC1OCC2OCC12       3.26709    1.234240    1.033160   2.1081   78.06 -0.2444  0.0799  0.3244  1232.0396  0.183772 -424.218488 -424.210105 -424.209161 -424.251685  31.937 -1982.081303 -1995.484895 -2007.339795 -1840.030836
115952  gdb_115953                  COC1CCC2CCC12       2.95009    1.286330    1.041250   1.0551   85.00 -0.2438  0.0759  0.3197  1254.7246  0.207463 -388.286661 -388.277911 -388.276967 -388.320404  33.726 -2161.193707 -2176.144736 -2189.185628 -2006.370921
115953  gdb_115954                  COC1CCC2COC12       3.12991    1.294930    1.056230   2.6226   78.19 -0.2397  0.0705  0.3102  1209.6955  0.183632 -424.208078 -424.199603 -424.198659 -424.241535  31.963 -1975.548934 -1988.894796 -2000.749696 -1833.661619
115954  gdb_115955                  COC1CCC2OCC12       3.07683    1.302040    1.063470   2.2464   77.92 -0.2419  0.0755  0.3174  1199.1778  0.183871 -424.211697 -424.203287 -424.202343 -424.244975  31.937 -1977.819889 -1991.206539 -2003.061439 -1835.820250
115955  gdb_115956                  COC1COC2CCC12       3.01537    1.324450    1.068940   1.0547   77.75 -0.2407  0.0740  0.3146  1197.7209  0.183688 -424.206870 -424.198382 -424.197437 -424.240416  32.120 -1974.790903 -1988.128607 -1999.982880 -1832.959437
115956  gdb_115957                  COC1COC2COC12       3.20688    1.331380    1.081290   1.5493   71.08 -0.2437  0.0608  0.3045  1154.8104  0.159664 -460.126004 -460.117746 -460.116802 -460.159391  30.438 -1787.713528 -1799.417826 -1810.086734 -1658.897225
115957  gdb_115958                  COC1OCC2CCC12       2.58575    1.555440    1.231140   0.4531   77.69 -0.2575  0.0775  0.3349  1112.0461  0.184171 -424.216775 -424.208373 -424.207429 -424.250143  31.811 -1981.006380 -1994.398050 -2006.252950 -1839.063217
115958  gdb_115959                  COC1OCC2COC12       2.74331    1.547150    1.223390   1.5251   70.56 -0.2461  0.0687  0.3148  1077.3870  0.160202 -460.133427 -460.125255 -460.124310 -460.166817  30.091 -1792.371527 -1804.129791 -1814.798071 -1663.557107
115959  gdb_115960                  COC1OCC2OCC12       2.83234    1.489920    1.198400   1.5816   70.70 -0.2484  0.0761  0.3246  1089.5002  0.160249 -460.137497 -460.129314 -460.128370 -460.170903  30.128 -1794.925489 -1806.676850 -1817.345758 -1666.121109
115960  gdb_115961                  OCC1CCC2CCC12       3.02131    1.184880    0.977680   1.2340   84.46 -0.2604  0.0766  0.3370  1292.4106  0.207926 -388.291522 -388.282766 -388.281821 -388.325130  34.105 -2164.244028 -2179.191292 -2192.231557 -2009.336529
115961  gdb_115962                  OCC1CCC2COC12       3.05218    1.250780    1.022610   0.5577   77.54 -0.2438  0.0803  0.3241  1219.3510  0.184259 -424.218532 -424.210078 -424.209134 -424.251810  32.319 -1982.108913 -1995.467952 -2007.322852 -1840.109274
115962  gdb_115963                  OCC1CCC2OCC12       3.12069    1.203750    0.998130   2.0382   77.44 -0.2422  0.0736  0.3158  1234.8919  0.184205 -424.216846 -424.208401 -424.207457 -424.250080  32.355 -1981.050933 -1994.415620 -2006.270520 -1839.023684
115963  gdb_115964                  OCC1COC2CCC12       3.12444    1.214600    1.002700   2.6874   77.38 -0.2392  0.0718  0.3110  1235.2425  0.184030 -424.213537 -424.204980 -424.204036 -424.247234  32.544 -1978.974506 -1992.268911 -2004.123811 -1837.237793
115964  gdb_115965                  OCC1COC2COC12       3.12499    1.290230    1.053210   1.1758   70.40 -0.2490  0.0736  0.3226  1159.9980  0.160429 -460.138751 -460.130554 -460.129610 -460.171894  30.723 -1795.712385 -1807.454961 -1818.123869 -1666.742970
115965  gdb_115966                  OCC1OCC2CCC12       3.15423    1.242680    1.030460   2.5897   77.54 -0.2544  0.0717  0.3261  1216.9990  0.184585 -424.217593 -424.209239 -424.208295 -424.251124  32.110 -1981.519682 -1994.941472 -2006.796372 -1839.678803
115966  gdb_115967                  OCC1OCC2COC12       3.03513    1.348140    1.098120   3.3690   70.02 -0.2455  0.0620  0.3075  1131.3906  0.160920 -460.135642 -460.127594 -460.126649 -460.168881  30.276 -1793.761459 -1805.597534 -1816.265815 -1664.852286
115967  gdb_115968                  OCC1OCC2OCC12       3.30616    1.248650    1.044780   1.8909   70.58 -0.2513  0.0744  0.3257  1166.1264  0.160819 -460.140200 -460.132228 -460.131284 -460.172992  30.342 -1796.621645 -1808.505411 -1819.174319 -1667.431975
115968  gdb_115969                 CC1=CCCC(CO)C1       2.39685    1.149640    0.819400   1.3976   88.59 -0.2236  0.0375  0.2611  1460.5027  0.206349 -388.315464 -388.305840 -388.304895 -388.349728  36.614 -2179.267848 -2193.670435 -2206.710700 -2024.771995
115969  gdb_115970                 CC1=CCOC(CO)C1       3.32957    1.038450    0.824320   2.4768   81.51 -0.2394  0.0227  0.2621  1419.4566  0.182682 -424.238410 -424.229238 -424.228294 -424.272246  34.738 -1994.582537 -2007.491025 -2019.345925 -1852.933048
115970  gdb_115971                 CC1=NCCC(CO)O1       2.46834    1.304840    0.897190   0.7504   76.97 -0.2445  0.0266  0.2711  1310.8731  0.171378 -440.310363 -440.301234 -440.300290 -440.344403  33.903 -1891.129521 -1903.175811 -1914.437715 -1755.985418
115971  gdb_115972                 CCC1CC(C)=CCO1       3.24201    1.029260    0.819720   1.2029   89.00 -0.2325  0.0296  0.2622  1489.1751  0.205532 -388.315352 -388.305714 -388.304770 -388.349674  36.445 -2179.197567 -2193.591369 -2206.632261 -2024.738110
115972  gdb_115973                 CCC1CCC=C(C)C1       2.37415    1.129660    0.810760   0.2080   95.65 -0.2251  0.0364  0.2614  1528.9581  0.229739 -352.393777 -352.383920 -352.382975 -352.428285  37.896 -2364.743194 -2380.777304 -2395.003560 -2197.285514
115973  gdb_115974                 CCC1CCN=C(C)O1       2.45048    1.279120    0.889180   1.9048   84.36 -0.2374  0.0344  0.2718  1377.4197  0.194344 -404.388500 -404.378935 -404.377991 -404.422987  35.513 -2076.494424 -2090.044854 -2102.492750 -1928.515880
115974  gdb_115975                 COC1CC(C)=CCO1       3.27996    1.089200    0.854800   1.4359   82.33 -0.2358  0.0262  0.2620  1400.2566  0.181871 -424.236219 -424.226877 -424.225933 -424.270289  34.670 -1993.207665 -2006.009476 -2017.864376 -1851.705013
115975  gdb_115976                 COC1CCC=C(C)C1       2.51476    1.155200    0.837140   1.0341   89.03 -0.2297  0.0322  0.2619  1451.7955  0.205844 -388.309804 -388.300162 -388.299217 -388.344263  36.285 -2175.716148 -2190.107439 -2203.147703 -2021.342658
115976  gdb_115977                 COC1CCN=C(C)O1       2.58668    1.315030    0.917850   1.7683   77.76 -0.2444  0.0310  0.2754  1304.2799  0.170590 -440.308749 -440.299435 -440.298491 -440.343158  33.790 -1890.116721 -1902.046922 -1913.308826 -1755.204169
115977  gdb_115978                  CCC1CCC=C1C#C       1.88266    1.499680    0.870180   0.6602   94.26 -0.2232 -0.0141  0.2090  1369.1021  0.182029 -349.950674 -349.941271 -349.940327 -349.984893  35.626 -2087.377313 -2100.142101 -2111.997001 -1946.480207
115978  gdb_115979                  CCC1CCC=C1C#N       1.90411    1.492470    0.872360   4.4027   87.72 -0.2578 -0.0384  0.2194  1343.4103  0.171906 -366.057080 -366.048045 -366.047101 -366.091196  33.421 -2005.543864 -2017.650395 -2028.912300 -1870.959499
115979  gdb_115980                  CCC1OCC=C1C#C       2.10408    1.448130    0.902320   1.1152   87.44 -0.2292 -0.0250  0.2042  1304.7692  0.157625 -385.871721 -385.862427 -385.861482 -385.906223  34.157 -1901.500362 -1912.555816 -1923.224096 -1773.895779
115980  gdb_115981                  CCC1OCC=C1C#N       2.12564    1.440100    0.902900   3.1961   81.19 -0.2549 -0.0505  0.2044  1280.8123  0.147496 -401.976086 -401.967183 -401.966239 -402.010390  31.962 -1818.386168 -1828.797797 -1838.873709 -1697.034712
115981  gdb_115982                  CCN1CCN=C1C#N       1.94758    1.748530    1.016660   5.1068   79.95 -0.2273 -0.0429  0.1844  1185.3463  0.148709 -398.151810 -398.142855 -398.141911 -398.186169  31.809 -1767.779449 -1778.157821 -1788.233733 -1646.102317
115982  gdb_115983                  CNC1CCC=C1C#N       1.89521    1.565350    0.893310   5.2064   84.73 -0.2286 -0.0387  0.1899  1303.0879  0.160554 -382.092276 -382.083295 -382.082350 -382.126477  32.808 -1879.025500 -1890.276736 -1900.945017 -1750.871847
115983  gdb_115984                  COC1CCC=C1C#C       2.07301    1.594690    0.996060   0.5807   87.67 -0.2284 -0.0216  0.2068  1223.7939  0.158044 -385.864585 -385.855353 -385.854409 -385.898902  34.031 -1897.022458 -1908.116817 -1918.785725 -1769.301786
115984  gdb_115985                  COC1CCC=C1C#N       2.06394    1.613900    0.996380   3.6882   81.23 -0.2589 -0.0456  0.2134  1199.7345  0.147930 -401.970801 -401.961947 -401.961003 -402.004970  31.807 -1815.069783 -1825.512160 -1835.588072 -1693.633613
115985  gdb_115986                  COC1OCC=C1C#C       2.19833    1.523020    0.960970   0.6421   80.66 -0.2390 -0.0283  0.2107  1218.9200  0.134143 -421.792553 -421.783630 -421.782686 -421.826531  32.305 -1715.488497 -1724.999023 -1734.481939 -1600.670037
115986  gdb_115987                  COC1OCC=C1C#N       2.20495    1.524800    0.963700   3.9292   74.35 -0.2746 -0.0539  0.2206  1193.5078  0.123968 -437.896798 -437.888254 -437.887309 -437.930613  30.133 -1632.299001 -1641.158173 -1650.047466 -1523.755632
115987  gdb_115988                  OCC1CCC=C1C#C       2.21611    1.507670    0.934640   2.0311   87.00 -0.2327 -0.0247  0.2080  1246.4320  0.159001 -385.874184 -385.865220 -385.864276 -385.907904  34.011 -1903.045917 -1914.308448 -1924.977356 -1774.950622
115988  gdb_115989                  OCC1CCC=C1C#N       2.23267    1.514660    0.940450   4.8105   80.50 -0.2615 -0.0479  0.2136  1220.1411  0.148796 -401.979540 -401.970914 -401.969969 -402.013102  31.912 -1820.553584 -1831.139033 -1841.214317 -1698.736516
115989  gdb_115990                  OCC1OCC=C1C#C       2.22371    1.422360    0.914010   2.5771   79.87 -0.2350 -0.0326  0.2024  1241.7733  0.134773 -421.793839 -421.785023 -421.784079 -421.827786  32.438 -1716.295473 -1725.873143 -1735.356059 -1601.457561
115990  gdb_115991                  OCC1OCC=C1C#N       2.24362    1.412800    0.912880   4.2974   73.72 -0.2583 -0.0585  0.1998  1219.4914  0.124549 -437.897176 -437.888725 -437.887781 -437.930988  30.300 -1632.536200 -1641.453730 -1650.343650 -1523.990948
115991  gdb_115992                  CCC1CCC=C1C=O       1.77476    1.612140    0.885750   3.2599   87.46 -0.2462 -0.0528  0.1934  1343.1454  0.182494 -387.128962 -387.119715 -387.118770 -387.163328  34.146 -2062.578785 -2075.440837 -2087.295109 -1921.517899
115992  gdb_115993                  CCC1CNC=C1C=O       1.81579    1.615610    0.892390   5.2139   86.28 -0.2068 -0.0276  0.1792  1311.9852  0.171644 -403.181937 -403.172804 -403.171860 -403.216091  33.675 -1947.216903 -1959.261311 -1970.523215 -1812.400359
115993  gdb_115994                  CCC1OCC=C1C=O       1.94408    1.578660    0.923730   2.9828   80.75 -0.2459 -0.0651  0.1808  1273.9709  0.158067 -423.049305 -423.040168 -423.039224 -423.083831  32.722 -1876.260068 -1887.413413 -1898.082321 -1748.414522
115994  gdb_115995                  CCN1CCN=C1C=O       2.09499    1.657220    1.022340   2.8406   79.85 -0.2148 -0.0642  0.1506  1192.4213  0.159504 -419.228758 -419.219566 -419.218621 -419.263582  32.518 -1827.993330 -1839.111535 -1849.779815 -1699.974592
115995  gdb_115996                  COC1CCC=C1C=O       2.12811    1.576520    1.000010   2.8249   81.15 -0.2453 -0.0577  0.1876  1212.4298  0.158468 -423.043357 -423.034215 -423.033271 -423.077976  32.615 -1872.527644 -1883.677852 -1894.346760 -1744.740456
115996  gdb_115997                  COC1CNC=C1C=O       2.18115    1.585920    0.979040   4.9734   80.14 -0.2135 -0.0288  0.1847  1194.8679  0.147348 -439.097443 -439.088282 -439.087338 -439.132207  32.417 -1757.862925 -1768.112029 -1778.187941 -1636.544100
115997  gdb_115998                  COC1OCC=C1C=O       2.02660    1.663500    0.991740   3.1062   73.74 -0.2562 -0.0650  0.1912  1185.7846  0.134468 -458.969373 -458.960549 -458.959605 -459.003564  30.915 -1689.768785 -1699.340808 -1708.823724 -1574.827962
115998  gdb_115999                  OCC1CCC=C1C=O       1.88733    1.543790    0.928550   2.7095   79.88 -0.2505 -0.0579  0.1926  1263.7328  0.159214 -423.051415 -423.042408 -423.041464 -423.085595  32.837 -1877.584112 -1888.819033 -1899.487941 -1749.521447
115999  gdb_116000                  OCC1CNC=C1C=O       2.42716    1.481580    0.955310   6.8335   79.67 -0.2178 -0.0423  0.1755  1191.7645  0.149262 -439.111651 -439.103325 -439.102381 -439.144713  31.261 -1766.778572 -1777.551647 -1787.627559 -1644.391727
116000  gdb_116001                  OCC1OCC=C1C=O       2.03409    1.565240    0.936650   4.6721   73.21 -0.2490 -0.0721  0.1769  1209.8154  0.135135 -458.971282 -458.962599 -458.961654 -459.005316  31.049 -1690.966700 -1700.627201 -1710.109490 -1575.927358
116001  gdb_116002                   CCC1=CCCC1CO       1.92235    1.297750    0.898010   1.3638   88.12 -0.2262  0.0310  0.2571  1412.4818  0.205754 -388.307940 -388.297863 -388.296919 -388.343680  36.980 -2174.546471 -2188.664796 -2201.705688 -2020.976821
116002  gdb_116003                   CCC1=CCCC1OC       1.73355    1.591850    0.916410   0.9493   89.00 -0.2303  0.0285  0.2587  1378.3394  0.205357 -388.303740 -388.293730 -388.292786 -388.339181  36.567 -2171.910933 -2186.071301 -2199.112193 -2018.153658
116003  gdb_116004                   CCC1=CCOC1CO       2.05981    1.325610    0.907810   2.7999   81.20 -0.2304  0.0158  0.2462  1353.2272  0.182212 -424.232446 -424.222851 -424.221907 -424.267587  34.980 -1990.840073 -2003.483125 -2015.338025 -1850.009484
116004  gdb_116005                   CCC1=CCOC1OC       2.00679    1.433330    0.952840   0.9330   82.03 -0.2427  0.0168  0.2595  1327.9942  0.181485 -424.233108 -424.223317 -424.222373 -424.268568  34.923 -1991.255484 -2003.775544 -2015.630444 -1850.625070
116005  gdb_116006                   CCC1CCC=C1CC       1.75974    1.424840    0.864540   0.2120   95.63 -0.2229  0.0316  0.2545  1471.1327  0.229410 -352.385205 -352.375071 -352.374127 -352.420289  38.164 -2359.364187 -2375.224476 -2389.451361 -2192.267952
116006  gdb_116007                   CCC1CCC=C1CO       2.22116    1.164440    0.797500   1.4968   88.52 -0.2221  0.0373  0.2594  1494.1879  0.205671 -388.306288 -388.296291 -388.295347 -388.341390  36.976 -2173.509826 -2187.678352 -2200.719244 -2019.539825
116007  gdb_116008                   CCC1CCN=C1OC       1.83167    1.630890    0.909560   0.8368   84.15 -0.2426  0.0367  0.2793  1347.5308  0.194778 -404.376662 -404.366959 -404.366015 -404.411490  35.366 -2069.065973 -2082.529806 -2094.977702 -1921.301409
116008  gdb_116009                   CCC1OCC=C1CC       1.93861    1.396270    0.893890   1.6487   88.90 -0.2236  0.0209  0.2445  1405.5439  0.204991 -388.308158 -388.298087 -388.297143 -388.343637  36.750 -2174.683268 -2188.805358 -2201.846250 -2020.949838
116009  gdb_116010                   CCC1OCC=C1CO       2.47792    1.145990    0.825470   2.2979   81.84 -0.2240  0.0263  0.2503  1428.4284  0.181218 -424.228881 -424.218954 -424.218009 -424.264323  35.561 -1988.603004 -2001.037722 -2012.891995 -1847.961294
116010  gdb_116011                   CCN1CCN=C1OC       2.00707    1.609130    0.996240   1.6394   80.88 -0.1993  0.0667  0.2661  1267.5444  0.183289 -420.424350 -420.414616 -420.413672 -420.459505  34.582 -1950.386451 -1962.941651 -1974.796551 -1809.204456
116011  gdb_116012                   COC1=NCCC1CO       1.83250    1.729030    0.933620   1.0851   76.72 -0.2529  0.0268  0.2797  1269.7927  0.171981 -440.301455 -440.292245 -440.291300 -440.335723  33.626 -1885.539671 -1897.535133 -1908.796409 -1750.538639
116012  gdb_116013                   COC1CCC=C1CO       1.82482    1.491560    0.865590   0.9959   81.64 -0.2362  0.0232  0.2594  1367.1170  0.182001 -424.222358 -424.212647 -424.211702 -424.257360  35.257 -1984.509763 -1997.080023 -2008.934295 -1843.591949
116013  gdb_116014                   COC1CCN=C1OC       1.95375    1.654600    0.984280   1.2220   77.60 -0.2401  0.0241  0.2641  1253.1207  0.170811 -440.289317 -440.279808 -440.278864 -440.324162  33.755 -1877.922966 -1889.730803 -1900.992707 -1743.284008
116014  gdb_116015                   COC1OCC=C1CO       2.40691    1.250070    0.884660   0.7417   74.37 -0.2474  0.0122  0.2596  1327.6791  0.158115 -460.153465 -460.144019 -460.143075 -460.188288  33.566 -1804.945552 -1815.904369 -1826.573277 -1677.030353
116015  gdb_116016                   OCC1CCC=C1CO       1.71404    1.600340    0.865480   2.1387   81.44 -0.2203  0.0390  0.2592  1350.4145  0.182255 -424.229088 -424.219316 -424.218371 -424.263966  35.744 -1988.732898 -2001.264880 -2013.119153 -1847.737274
116016  gdb_116017                   OCC1OCC=C1CO       2.59500    1.138740    0.835600   2.6069   74.16 -0.2308  0.0178  0.2486  1360.4801  0.158420 -460.151762 -460.142331 -460.141387 -460.186655  33.807 -1803.876904 -1814.845134 -1825.514042 -1676.005630
116017  gdb_116018                  CCC1CCC=CC1=O       2.76592    1.284740    0.944380   3.4439   85.66 -0.2355 -0.0467  0.1888  1295.4067  0.183461 -387.139360 -387.130501 -387.129557 -387.172984  33.749 -2069.103623 -2082.209149 -2094.064049 -1927.577126
116018  gdb_116019                  CCC1CNC=CC1=O       2.35247    1.484300    1.113590   5.1277   82.63 -0.2153 -0.0267  0.1886  1171.3396  0.172697 -403.192291 -403.183508 -403.182564 -403.225760  33.293 -1953.714131 -1965.978167 -1977.240071 -1818.467744
116019  gdb_116020                  CCC1NCC=CC1=O       2.48369    1.396950    0.932040   3.6291   82.69 -0.2250 -0.0476  0.1774  1276.2331  0.171765 -403.176002 -403.167184 -403.166240 -403.209786  33.196 -1943.492637 -1955.734710 -1966.996614 -1808.443915
116020  gdb_116021                  CCC1OCC=CC1=O       2.48789    1.446700    0.952700   3.1132   78.96 -0.2334 -0.0559  0.1775  1240.5373  0.158948 -423.056041 -423.047326 -423.046382 -423.089760  32.389 -1880.486968 -1891.905122 -1902.574030 -1752.135022
116021  gdb_116022                  CCN1CCC=CC1=O       2.49316    1.445330    1.003630   3.9653   82.62 -0.2319 -0.0281  0.2038  1228.1388  0.172533 -403.201094 -403.192318 -403.191374 -403.235021  32.742 -1959.238093 -1971.506521 -1982.768425 -1824.279105
116022  gdb_116023                  COC1CCC=CC1=O       2.81145    1.369100    0.979950   3.4442   79.26 -0.2271 -0.0512  0.1759  1218.3329  0.159458 -423.052296 -423.043648 -423.042704 -423.085754  32.183 -1878.136947 -1889.597144 -1900.266052 -1749.621221
116023  gdb_116024                  COC1CNC=CC1=O       2.38386    1.593090    1.162500   4.5330   77.08 -0.2140 -0.0293  0.1847  1101.1640  0.148498 -439.105798 -439.097087 -439.096143 -439.139310  31.944 -1763.105762 -1773.637246 -1783.713158 -1641.001296
116024  gdb_116025                  COC1OCC=CC1=O       2.23600    1.697010    1.145620   3.5337   71.80 -0.2386 -0.0580  0.1807  1093.8016  0.135457 -458.974189 -458.965691 -458.964747 -459.007762  30.643 -1692.790869 -1702.567459 -1712.050375 -1577.462245
116025  gdb_116026                  OCC1CCC=CC1=O       2.90188    1.314370    0.951500   4.6145   78.53 -0.2457 -0.0602  0.1855  1225.6219  0.160836 -423.066426 -423.058188 -423.057244 -423.099385  31.640 -1887.003649 -1898.721125 -1909.390033 -1758.174796
116026  gdb_116027                  OCC1CNC=CC1=O       2.58503    1.470340    1.087670   6.2457   75.97 -0.2246 -0.0398  0.1848  1121.8890  0.149830 -439.117562 -439.109319 -439.108374 -439.150475  31.359 -1770.487778 -1781.312936 -1791.388220 -1648.007434
116027  gdb_116028                  OCC1NCC=CC1=O       2.70452    1.465260    1.053480   4.1646   75.35 -0.2295 -0.0575  0.1720  1139.4935  0.148811 -439.098295 -439.090027 -439.089083 -439.131337  31.338 -1758.397562 -1769.207032 -1779.282944 -1635.998167
116028  gdb_116029                  OCC1OCC=CC1=O       2.49948    1.481790    0.962500   4.3442   71.53 -0.2417 -0.0634  0.1783  1175.7231  0.135979 -458.977650 -458.969353 -458.968408 -459.010919  30.791 -1694.962677 -1704.865397 -1714.347685 -1579.443291
116029  gdb_116030                   CC1C=CCCC1CO       2.32251    1.299940    0.945230   1.3183   87.13 -0.2354  0.0327  0.2681  1325.1183  0.206922 -388.306770 -388.297376 -388.296432 -388.340556  36.301 -2173.812285 -2188.359199 -2201.400091 -2019.016483
116030  gdb_116031                   CC1C=CCOC1CO       2.42636    1.390220    1.002790   2.2665   80.06 -0.2495  0.0176  0.2671  1238.0142  0.183160 -424.230438 -424.221464 -424.220519 -424.263895  34.452 -1989.580035 -2002.612770 -2014.467042 -1847.692720
116031  gdb_116032                   CC1N=COCC1CO       2.49913    1.333130    0.985980   2.9118   75.49 -0.2430  0.0313  0.2742  1230.4262  0.171910 -440.293604 -440.284591 -440.283647 -440.327294  33.622 -1880.613098 -1892.732179 -1903.994083 -1745.249366
116032  gdb_116033                   CCC1CCC=CC1C       2.30187    1.270370    0.936600   0.2120   94.20 -0.2351  0.0332  0.2683  1391.4386  0.230312 -352.384763 -352.375115 -352.374171 -352.418861  37.591 -2359.086828 -2375.252087 -2389.478971 -2191.371870
116033  gdb_116034                   CCC1CCC=CC1O       2.61249    1.243380    0.987630   1.7012   87.07 -0.2472  0.0146  0.2618  1313.1285  0.206780 -388.313134 -388.303675 -388.302731 -388.347202  36.410 -2177.805753 -2192.311878 -2205.352770 -2023.186907
116034  gdb_116035                   CCC1COC=NC1C       2.47696    1.299270    0.976120   2.2233   82.44 -0.2413  0.0319  0.2732  1297.1533  0.195249 -404.372008 -404.362696 -404.361752 -404.406102  34.972 -2066.145546 -2079.854735 -2092.302631 -1917.920390
116035  gdb_116036                   CCC1OCC=CC1C       2.40787    1.360120    0.994940   1.0039   87.50 -0.2411  0.0248  0.2659  1302.1236  0.206020 -388.307688 -388.298268 -388.297324 -388.341577  36.126 -2174.388338 -2188.918937 -2201.959829 -2019.657169
116036  gdb_116037                   CCC1OCC=CC1O       2.50603    1.371880    1.007100   1.7841   80.13 -0.2420  0.0095  0.2515  1250.1523  0.182694 -424.234618 -424.225493 -424.224549 -424.268390  34.723 -1992.203023 -2005.141004 -2016.995904 -1850.513373
116037  gdb_116038                   COC1CCC=CC1C       2.40129    1.338200    0.984990   1.0972   87.78 -0.2377  0.0300  0.2677  1305.5031  0.206313 -388.302710 -388.293202 -388.292258 -388.336915  36.028 -2171.264599 -2185.739976 -2198.780868 -2016.731722
116038  gdb_116039                   COC1CCC=CC1O       2.67724    1.297960    1.038000   2.1654   80.29 -0.2456  0.0175  0.2631  1236.6678  0.183108 -424.229794 -424.220707 -424.219763 -424.263712  34.388 -1989.175920 -2002.137746 -2013.992646 -1847.577886
116039  gdb_116040                   COC1COC=NC1C       2.05308    1.742890    1.140750   2.9704   76.07 -0.2438  0.0265  0.2703  1146.3330  0.171095 -440.287404 -440.278319 -440.277375 -440.321480  33.243 -1876.722542 -1888.796442 -1900.058346 -1741.601029
116040  gdb_116041                   COC1OCC=CC1C       2.50045    1.447890    1.048710   1.4230   80.99 -0.2447  0.0218  0.2665  1215.9967  0.182292 -424.230144 -424.220937 -424.219992 -424.263960  34.389 -1989.395548 -2002.282073 -2014.136345 -1847.733508
116041  gdb_116042                   COC1OCC=CC1O       2.58553    1.453540    1.062890   2.8136   73.54 -0.2455  0.0079  0.2533  1168.0724  0.158866 -460.152535 -460.143628 -460.142684 -460.186137  33.039 -1804.361969 -1815.659013 -1826.327921 -1675.680581
116042  gdb_116043                   OCC1CCC=CC1O       2.76490    1.280160    0.986930   2.9541   79.65 -0.2508  0.0071  0.2579  1242.7612  0.184189 -424.237278 -424.228424 -424.227480 -424.270613  34.432 -1993.872197 -2006.980232 -2018.835132 -1851.908326
116043  gdb_116044                   OCC1OCC=CC1O       2.52044    1.400090    1.014130   2.9933   72.71 -0.2473  0.0019  0.2492  1187.5545  0.159829 -460.156795 -460.148120 -460.147175 -460.190063  33.086 -1807.035157 -1818.477784 -1829.146064 -1678.144181
116044  gdb_116045                  CCC1CCC=CC=C1       2.94529    1.101050    0.866520   0.6238   95.51 -0.2101 -0.0181  0.1919  1427.3176  0.207479 -351.176659 -351.167564 -351.166620 -351.210771  35.178 -2228.842315 -2243.577481 -2256.618373 -2074.507103
116045  gdb_116046                  CCC1OCC=CC=C1       3.08779    1.213160    0.918330   0.9175   88.23 -0.2169 -0.0267  0.1902  1320.6503  0.183024 -387.097494 -387.088651 -387.087707 -387.131292  33.774 -2042.832332 -2055.947897 -2067.802797 -1901.415021
116046  gdb_116047                  COC1CCC=CC=C1       3.01577    1.159670    0.906740   0.8752   88.56 -0.2151 -0.0221  0.1930  1339.1366  0.183526 -387.092365 -387.083546 -387.082602 -387.126116  33.550 -2039.613838 -2052.744464 -2064.599364 -1898.167034
116047  gdb_116048                  COC1OCC=CC=C1       3.16324    1.282800    0.962990   1.7776   81.24 -0.2221 -0.0306  0.1916  1234.9354  0.159388 -423.017961 -423.009482 -423.008537 -423.051247  31.951 -1856.591426 -1868.157671 -1878.825952 -1727.967768
116048  gdb_116049                  OCC1CCC=CC=C1       3.10796    1.100100    0.855540   1.7692   88.55 -0.2079 -0.0185  0.1894  1372.3142  0.184166 -387.098875 -387.089986 -387.089042 -387.132985  33.861 -2043.698922 -2056.785622 -2068.640522 -1902.477394
116049  gdb_116050                  OCC1OCC=CC=C1       3.14829    1.232250    0.923660   2.0403   80.84 -0.2253 -0.0346  0.1907  1255.3470  0.160192 -423.020996 -423.012630 -423.011686 -423.054314  32.044 -1858.495915 -1870.133070 -1880.801978 -1729.892338
116050  gdb_116051                   CCC1CCC=CCC1       2.91869    1.048320    0.826660   0.2867   94.26 -0.2333  0.0248  0.2581  1497.0878  0.230717 -352.378364 -352.368763 -352.367819 -352.413006  37.024 -2355.071397 -2371.266150 -2385.493034 -2187.697804
116051  gdb_116052                   CCC1CCC=CCO1       2.90789    1.155820    0.882060   1.1131   88.01 -0.2405  0.0225  0.2630  1395.0482  0.206474 -388.300996 -388.291622 -388.290678 -388.335542  35.498 -2170.189048 -2184.748512 -2197.789404 -2015.870152
116052  gdb_116053                   CCC1CCN=COC1       3.06026    1.091420    0.857980   2.4330   83.68 -0.2387  0.0214  0.2601  1400.9871  0.195537 -404.360675 -404.351420 -404.350476 -404.395304  34.378 -2059.033987 -2072.778944 -2085.226840 -1911.144548
116053  gdb_116054                   CCC1OCC=CCO1       2.97016    1.226700    0.926890   1.8570   81.24 -0.2459  0.0175  0.2634  1315.5417  0.182479 -424.228237 -424.219170 -424.218226 -424.262327  33.873 -1988.198888 -2001.173264 -2013.028164 -1846.708786
116054  gdb_116055                   COC1CCC=CCC1       2.99884    1.097590    0.861850   1.0567   87.70 -0.2381  0.0216  0.2597  1410.7124  0.206817 -388.295545 -388.286152 -388.285208 -388.330158  35.376 -2166.768497 -2181.316038 -2194.356930 -2012.491644
116055  gdb_116056                   COC1CCC=CCO1       2.98710    1.219450    0.920660   1.6242   81.26 -0.2449  0.0190  0.2639  1308.9105  0.182853 -424.222793 -424.213742 -424.212797 -424.256982  33.674 -1984.782729 -1997.767145 -2009.621418 -1843.354751
116056  gdb_116057                   COC1CCN=COC1       3.14786    1.142120    0.895620   2.0822   77.01 -0.2434  0.0171  0.2605  1316.1452  0.171633 -440.275413 -440.266416 -440.265472 -440.309694  32.766 -1869.198081 -1881.327203 -1892.589107 -1734.205208
116057  gdb_116058                   OCC1CCC=CCC1       2.93240    1.071230    0.835890   1.4071   87.18 -0.2331  0.0255  0.2586  1424.4617  0.207365 -388.300972 -388.291618 -388.290673 -388.335252  35.714 -2170.173988 -2184.746002 -2197.786267 -2015.688175
116058  gdb_116059                   OCC1CCC=CCO1       2.95190    1.176840    0.888760   2.2626   80.62 -0.2479  0.0151  0.2630  1326.6251  0.183720 -424.224802 -424.215953 -424.215009 -424.258679  33.715 -1986.043395 -1999.154568 -2011.009468 -1844.419633
116059  gdb_116060                   OCC1CCN=COC1       3.08877    1.119910    0.869120   3.3828   76.71 -0.2381  0.0231  0.2611  1326.7541  0.172185 -440.283029 -440.274060 -440.273116 -440.317168  33.050 -1873.977190 -1886.123882 -1897.385786 -1738.895210
116060  gdb_116061                   OCC1OCC=CCO1       2.98701    1.274770    0.984240   3.4976   73.95 -0.2516  0.0111  0.2627  1219.5265  0.159385 -460.147508 -460.138828 -460.137884 -460.181270  32.220 -1801.207481 -1812.646970 -1823.315878 -1672.626495
116061  gdb_116062                 CCC1CC(=N)OCO1       3.54318    1.058910    0.857830   2.2701   77.30 -0.2619  0.0169  0.2788  1369.7418  0.171774 -440.308126 -440.299274 -440.298330 -440.342011  32.962 -1889.725783 -1901.945894 -1913.207798 -1754.484416
116062  gdb_116063                 CCC1CC(=O)CCO1       3.20118    1.060610    0.855890   1.9484   79.81 -0.2400 -0.0153  0.2247  1392.2367  0.182628 -424.264072 -424.255003 -424.254058 -424.298171  34.036 -2010.685673 -2023.658794 -2035.513067 -1869.201219
116063  gdb_116064                 CCC1CC(=O)OCO1       3.58210    1.051940    0.849130   3.8449   72.15 -0.2654  0.0072  0.2725  1355.6293  0.159402 -460.209047 -460.200257 -460.199313 -460.243047  32.161 -1839.823758 -1851.194221 -1861.863129 -1711.392118
116064  gdb_116065                 CCC1CCCC(=N)O1       2.45954    1.275910    0.889210   3.1942   84.37 -0.2526  0.0246  0.2772  1366.1970  0.195519 -404.385591 -404.376440 -404.375496 -404.419768  34.676 -2074.669001 -2088.479219 -2100.927115 -1926.495928
116065  gdb_116066                 CCC1CCCC(=O)C1       2.50445    1.135090    0.837450   3.0422   86.14 -0.2325 -0.0084  0.2241  1445.1352  0.206818 -388.341946 -388.332646 -388.331702 -388.376240  35.475 -2195.885542 -2210.491441 -2223.532333 -2041.408514
116066  gdb_116067                 CCC1CCCC(=O)N1       2.46993    1.206200    0.856410   4.0124   83.61 -0.2330  0.0338  0.2669  1401.2899  0.196148 -404.412437 -404.403258 -404.402314 -404.446708  34.801 -2091.515107 -2105.307755 -2117.755651 -1943.401021
116067  gdb_116068                 CCC1CCCC(=O)O1       2.45684    1.272280    0.886150   4.3260   79.56 -0.2555  0.0156  0.2711  1352.5443  0.183154 -424.287054 -424.277964 -424.277019 -424.321369  33.879 -2025.107085 -2038.067028 -2049.921301 -1883.758173
116068  gdb_116069                 CCC1CCNC(=O)C1       2.58063    1.133110    0.830310   3.8866   82.99 -0.2333  0.0350  0.2683  1428.8087  0.196166 -404.409891 -404.400657 -404.399713 -404.444184  34.808 -2089.917469 -2103.675604 -2116.123500 -1941.817188
116069  gdb_116070                 CCC1CCNC(=O)N1       2.59066    1.210090    0.864560   4.2819   80.01 -0.2335  0.0597  0.2933  1368.9996  0.185050 -420.471915 -420.462737 -420.461793 -420.506152  34.448 -1980.233916 -1993.138011 -2004.992911 -1838.475868
116070  gdb_116071                 CCC1CCNC(=O)O1       2.55094    1.286690    0.902940   5.0508   76.26 -0.2488  0.0583  0.3071  1314.5542  0.172345 -440.349059 -440.340047 -440.339103 -440.383265  33.250 -1915.411609 -1927.531318 -1938.793222 -1780.371672
116071  gdb_116072                 CCC1CCOC(=N)C1       2.67493    1.132010    0.840210   3.2455   84.18 -0.2531  0.0249  0.2780  1420.2195  0.195703 -404.380296 -404.371155 -404.370211 -404.414464  34.574 -2071.346341 -2085.162834 -2097.610730 -1923.167620
116072  gdb_116073                 CCC1CCOC(=N)O1       2.62775    1.282620    0.905420   4.6471   77.83 -0.2416  0.0474  0.2890  1312.9847  0.171550 -440.311517 -440.302539 -440.301595 -440.345866  33.101 -1891.853666 -1903.994710 -1915.256614 -1756.903463
116073  gdb_116074                 CCC1CCOC(=O)C1       2.67804    1.124180    0.834380   4.5934   79.01 -0.2559  0.0155  0.2714  1406.8597  0.183245 -424.281643 -424.272536 -424.271592 -424.315979  33.819 -2021.711634 -2034.660909 -2046.515809 -1880.375899
116074  gdb_116075                 CCC1CCOC(=O)N1       2.66176    1.214240    0.881070   5.4628   76.30 -0.2482  0.0544  0.3027  1336.7683  0.172478 -440.346136 -440.337186 -440.336242 -440.380385  33.157 -1913.577400 -1925.736015 -1936.997919 -1778.564446
116075  gdb_116076                 CCC1CCOC(=O)O1       2.64475    1.277400    0.909000   5.6850   72.72 -0.2762  0.0431  0.3193  1292.3369  0.159574 -460.220290 -460.211484 -460.210539 -460.254553  32.017 -1846.878841 -1858.239264 -1868.907545 -1718.612237
116076  gdb_116077                 CCC1CNCC(=N)O1       2.51531    1.277080    0.893700   3.0277   80.81 -0.2278  0.0212  0.2490  1340.1548  0.184306 -420.420691 -420.411629 -420.410685 -420.454841  34.042 -1948.090395 -1961.067281 -1972.922181 -1806.277754
116077  gdb_116078                 CCC1CNCC(=O)C1       3.01718    1.028470    0.825190   2.6791   82.81 -0.2111 -0.0129  0.1981  1446.0257  0.195518 -404.376659 -404.367399 -404.366454 -404.410984  34.949 -2069.064090 -2082.805910 -2095.253179 -1920.983889
116078  gdb_116079                 CCC1CNCC(=O)N1       2.52580    1.211490    0.864690   3.9528   79.82 -0.2142  0.0318  0.2460  1371.0666  0.184929 -420.447891 -420.438798 -420.437853 -420.482091  34.218 -1965.158640 -1978.116073 -1989.970346 -1823.377374
116079  gdb_116080                 CCC1CNCC(=O)O1       2.51547    1.275340    0.894310   3.8495   75.81 -0.2267  0.0134  0.2401  1323.3114  0.171933 -440.322251 -440.313250 -440.312305 -440.356487  33.274 -1898.589348 -1910.715959 -1921.977236 -1763.568236
116080  gdb_116081                 CCC1COCC(=N)O1       2.57231    1.282390    0.899810   3.0789   77.42 -0.2536  0.0188  0.2724  1316.9998  0.171469 -440.298798 -440.289859 -440.288915 -440.332879  33.173 -1883.872379 -1896.037896 -1907.299800 -1748.754004
116081  gdb_116082                 CCC1COCC(=O)C1       3.11746    1.031730    0.822550   3.0400   79.25 -0.2310 -0.0194  0.2117  1428.8970  0.182442 -424.254268 -424.245073 -424.244129 -424.288668  34.159 -2004.533575 -2017.427630 -2029.282530 -1863.238001
116082  gdb_116083                 CCC1COCC(=O)N1       2.59366    1.216050    0.872300   3.9289   76.54 -0.2351  0.0281  0.2632  1345.8856  0.172093 -440.326182 -440.317225 -440.316281 -440.360248  33.336 -1901.056086 -1913.210308 -1924.472212 -1765.928298
116083  gdb_116084                 CCC1COCC(=O)O1       2.58073    1.280250    0.902840   3.6351   72.57 -0.2526  0.0088  0.2614  1298.0150  0.159171 -460.200531 -460.191689 -460.190745 -460.234592  32.332 -1834.479891 -1845.817724 -1856.486632 -1706.086529
116084  gdb_116085                 CCC1OCCC(=N)O1       2.58563    1.313730    0.918260   2.1225   77.33 -0.2612  0.0164  0.2776  1300.8735  0.171621 -440.311336 -440.302493 -440.301549 -440.345240  33.043 -1891.740087 -1903.965845 -1915.227749 -1756.510643
116085  gdb_116086                 CCC1OCCC(=O)O1       2.58941    1.309140    0.915780   3.4102   72.61 -0.2650  0.0070  0.2720  1286.4241  0.159221 -460.212435 -460.203638 -460.202694 -460.246530  32.249 -1841.949758 -1853.315829 -1863.984737 -1713.577732
116086  gdb_116087                 CCN1CCCC(=O)C1       2.54613    1.205160    0.876920   3.1060   83.70 -0.2175 -0.0128  0.2048  1379.7541  0.194820 -404.373358 -404.364143 -404.363199 -404.407711  34.631 -2066.992683 -2080.762741 -2093.210637 -1918.930052
116087  gdb_116088                 CCN1CCNC(=O)C1       2.85074    1.160330    0.901040   3.9123   80.11 -0.2142  0.0350  0.2492  1340.2582  0.184580 -420.440733 -420.431723 -420.430779 -420.474615  33.895 -1960.666931 -1973.676447 -1985.531347 -1818.686117
116088  gdb_116089                 CCN1CCOC(=N)C1       2.74163    1.199490    0.886130   3.2383   81.73 -0.2258  0.0240  0.2498  1350.2772  0.183957 -420.412560 -420.403590 -420.402646 -420.446566  33.603 -1942.988120 -1956.022737 -1967.877637 -1801.085117
116089  gdb_116090                 CCN1CCOC(=O)C1       2.76614    1.186880    0.882440   4.5681   76.60 -0.2322  0.0139  0.2461  1335.3674  0.171635 -440.314183 -440.305310 -440.304366 -440.348193  32.764 -1893.526605 -1905.733538 -1916.995442 -1758.363677
116090  gdb_116091                 COC1CC(=O)CCO1       3.26944    1.117240    0.887660   2.4867   73.17 -0.2454 -0.0192  0.2262  1310.1541  0.158856 -460.184264 -460.175462 -460.174518 -460.218171  32.309 -1824.272202 -1835.635135 -1846.304043 -1695.782204
116091  gdb_116092                 COC1CCCC(=N)O1       2.19169    1.586630    1.131050   2.8906   76.46 -0.2568  0.0321  0.2889  1160.2264  0.172075 -440.306044 -440.297109 -440.296165 -440.340562  32.821 -1888.419310 -1900.587337 -1911.849241 -1753.575156
116092  gdb_116093                 COC1CCCC(=O)C1       2.64100    1.164370    0.866760   2.0523   79.64 -0.2367 -0.0140  0.2228  1366.9203  0.182819 -424.257877 -424.248768 -424.247824 -424.292149  33.916 -2006.798255 -2019.746276 -2031.601176 -1865.422360
116093  gdb_116094                 COC1CCCC(=O)O1       2.20121    1.588400    1.132680   3.6516   71.46 -0.2582  0.0155  0.2736  1141.1416  0.159795 -460.207263 -460.198442 -460.197497 -460.241727  31.966 -1838.704281 -1850.055292 -1860.723572 -1710.563806
116094  gdb_116095                 COC1CCNC(=O)C1       2.73246    1.162100    0.857920   3.1879   76.42 -0.2363  0.0304  0.2667  1351.1260  0.172220 -440.325210 -440.316165 -440.315221 -440.359515  33.212 -1900.446147 -1912.545148 -1923.807052 -1765.468334
116095  gdb_116096                 COC1CCNC(=O)O1       2.68959    1.326110    0.930700   4.4462   69.58 -0.2533  0.0555  0.3087  1241.5971  0.148561 -476.268968 -476.260189 -476.259245 -476.303135  31.568 -1728.820553 -1739.308738 -1749.384650 -1606.871081
116096  gdb_116097                 COC1CCOC(=N)C1       2.83221    1.163010    0.869900   2.4688   77.57 -0.2554  0.0196  0.2750  1341.4525  0.171730 -440.295625 -440.286668 -440.285724 -440.329802  32.989 -1881.881293 -1894.035515 -1905.297419 -1746.823159
116097  gdb_116098                 COC1CCOC(=N)O1       2.48773    1.538760    1.064840   3.6251   70.05 -0.2512  0.0493  0.3005  1145.1451  0.148207 -476.233761 -476.225221 -476.224277 -476.267935  31.096 -1706.727844 -1717.366004 -1727.441916 -1584.782765
116098  gdb_116099                 COC1CCOC(=O)C1       2.84345    1.151600    0.861790   3.8762   72.49 -0.2559  0.0105  0.2664  1330.0146  0.159317 -460.196629 -460.187731 -460.186787 -460.230923  32.210 -1832.031351 -1843.334043 -1854.002951 -1703.784199
116099  gdb_116100                 COC1CCOC(=O)O1       2.63370    1.420970    1.002900   5.0301   65.62 -0.2771  0.0396  0.3167  1171.0762  0.136015 -496.140872 -496.132419 -496.131474 -496.175112  30.167 -1660.710099 -1670.514299 -1679.996588 -1545.543999
116100  gdb_116101                 COC1CNCC(=N)O1       2.24948    1.600610    1.121740   2.8590   73.14 -0.2301  0.0252  0.2553  1138.2929  0.160955 -456.341444 -456.332716 -456.331772 -456.375409  32.085 -1762.028957 -1773.437698 -1784.106606 -1633.215164
116101  gdb_116102                 COC1CNCC(=O)C1       3.04405    1.084070    0.858610   2.7975   76.49 -0.2172 -0.0172  0.2000  1361.6653  0.171462 -440.292119 -440.283037 -440.282092 -440.326485  33.398 -1879.681247 -1891.757030 -1903.018306 -1744.741711
116102  gdb_116103                 COC1CNCC(=O)O1       2.25386    1.609120    1.122000   3.0257   68.11 -0.2301  0.0076  0.2378  1119.4014  0.148663 -476.241997 -476.233381 -476.232437 -476.275944  31.240 -1711.896008 -1722.486477 -1732.562389 -1589.808484
116103  gdb_116104                 COC1COCC(=N)O1       2.27882    1.615150    1.127600   3.2801   69.75 -0.2579  0.0201  0.2780  1117.3424  0.147922 -476.217403 -476.208747 -476.207803 -476.251471  31.248 -1696.463051 -1707.028420 -1717.104332 -1574.451456
116104  gdb_116105                 COC1COCC(=O)C1       3.13811    1.087100    0.856110   2.8123   72.84 -0.2379 -0.0236  0.2144  1345.0652  0.158478 -460.168769 -460.159779 -460.158835 -460.203134  32.572 -1814.548950 -1825.793911 -1836.462819 -1686.346351
116105  gdb_116106                 COC1COCC(=O)O1       2.28091    1.626440    1.128000   3.4913   64.81 -0.2538  0.0021  0.2559  1098.3064  0.135609 -496.117740 -496.109184 -496.108240 -496.151886  30.397 -1646.194560 -1655.934128 -1665.417044 -1530.969475
116106  gdb_116107                 OCC1CC(=N)OCO1       3.63087    1.066930    0.861600   1.5467   69.93 -0.2680  0.0103  0.2783  1302.8170  0.148812 -476.229606 -476.221191 -476.220247 -476.263024  31.342 -1704.120544 -1714.837142 -1724.913054 -1581.701068
116107  gdb_116108                 OCC1CC(=O)CCO1       3.28099    1.069300    0.859010   1.8892   72.48 -0.2458 -0.0219  0.2239  1325.2217  0.159717 -460.186374 -460.177765 -460.176821 -460.219960  32.370 -1825.596246 -1837.080288 -1847.749196 -1696.904818
116108  gdb_116109                 OCC1CC(=O)OCO1       3.66403    1.059120    0.852580   2.3812   64.88 -0.2689  0.0003  0.2692  1289.2506  0.136399 -496.130263 -496.121895 -496.120951 -496.163868  30.556 -1654.052856 -1663.910395 -1673.393311 -1538.488288
116109  gdb_116110                 OCC1CCCC(=N)O1       2.47966    1.299170    0.897350   2.7403   77.02 -0.2610  0.0165  0.2775  1300.0523  0.172533 -440.307703 -440.298993 -440.298049 -440.341404  33.066 -1889.460347 -1901.769563 -1913.031468 -1754.103518
116110  gdb_116111                 OCC1CCCC(=O)C1       2.52793    1.156750    0.846250   4.2856   79.02 -0.2308 -0.0070  0.2238  1376.4998  0.183274 -424.263332 -424.254228 -424.253284 -424.297423  34.252 -2010.221316 -2023.172475 -2035.027375 -1868.731842
116111  gdb_116112                 OCC1CCCC(=O)N1       2.47185    1.249220    0.874280   4.8151   76.46 -0.2306  0.0368  0.2674  1324.3649  0.172844 -440.335319 -440.326430 -440.325485 -440.369196  33.399 -1906.789635 -1918.986528 -1930.247804 -1771.543248
116112  gdb_116113                 OCC1CCCC(=O)O1       2.47140    1.299620    0.895610   4.2817   72.18 -0.2634  0.0073  0.2707  1284.6971  0.160189 -460.209440 -460.200805 -460.199861 -460.243297  32.215 -1840.070369 -1851.538096 -1862.207004 -1711.548995
116113  gdb_116114                 OCC1CCNC(=O)C1       2.61006    1.153010    0.839690   4.8604   75.96 -0.2320  0.0356  0.2676  1359.8700  0.172695 -440.330990 -440.321988 -440.321043 -440.365028  33.531 -1904.073149 -1916.199133 -1927.460409 -1768.927791
116114  gdb_116115                 OCC1CCNC(=O)N1       2.60030    1.250060    0.881890   4.9536   72.94 -0.2320  0.0611  0.2931  1293.2607  0.161750 -456.394385 -456.385507 -456.384563 -456.428280  33.016 -1795.249911 -1806.564526 -1817.233434 -1666.392193
116115  gdb_116116                 OCC1CCNC(=O)O1       2.57471    1.311560    0.910090   5.0694   68.92 -0.2571  0.0506  0.3077  1249.1254  0.149364 -476.271291 -476.262722 -476.261777 -476.305056  31.598 -1730.278256 -1740.898219 -1750.973503 -1608.076526
116116  gdb_116117                 OCC1CCOC(=N)C1       2.70628    1.152450    0.849620   4.2974   77.16 -0.2521  0.0256  0.2777  1351.1200  0.172173 -440.301343 -440.292422 -440.291478 -440.335265  33.321 -1885.469390 -1897.646202 -1908.908106 -1750.251240
116117  gdb_116118                 OCC1CCOC(=N)O1       2.65183    1.306510    0.913730   4.5145   70.48 -0.2500  0.0404  0.2904  1247.0198  0.148517 -476.233607 -476.225053 -476.224109 -476.267584  31.473 -1706.631207 -1717.260582 -1727.336494 -1584.562509
116118  gdb_116119                 OCC1CCOC(=O)C1       2.70690    1.145450    0.844270   5.6164   72.01 -0.2549  0.0164  0.2712  1337.0636  0.159773 -460.202782 -460.193913 -460.192968 -460.236856  32.536 -1835.892414 -1847.213304 -1857.881584 -1707.507210
116119  gdb_116120                 OCC1CCOC(=O)N1       2.65111    1.268110    0.906080   6.0022   69.20 -0.2465  0.0556  0.3022  1254.3476  0.149244 -476.268799 -476.260197 -476.259252 -476.302621  31.647 -1728.714504 -1739.313758 -1749.389043 -1606.548542
116120  gdb_116121                 OCC1CCOC(=O)O1       2.66294    1.305080    0.919940   4.9986   65.41 -0.2781  0.0361  0.3142  1224.0699  0.136540 -496.141971 -496.133602 -496.132658 -496.175873  30.384 -1661.399731 -1671.256642 -1680.739558 -1546.021534
116121  gdb_116122                 OCC1CNCC(=N)O1       2.53315    1.300740    0.901910   1.8715   73.42 -0.2343  0.0132  0.2475  1273.9306  0.161250 -456.342123 -456.333478 -456.332533 -456.375854  32.468 -1762.455035 -1773.915860 -1784.584140 -1633.494406
116122  gdb_116123                 OCC1CNCC(=O)C1       3.08432    1.040460    0.831760   3.1636   75.71 -0.2108 -0.0140  0.1968  1375.4204  0.172009 -440.298424 -440.289389 -440.288445 -440.332507  33.687 -1883.637691 -1895.742967 -1907.004871 -1748.520571
116123  gdb_116124                 OCC1CNCC(=O)N1       2.52444    1.256320    0.883400   4.5816   72.67 -0.2137  0.0347  0.2484  1293.5294  0.161630 -456.370261 -456.361469 -456.360525 -456.404055  32.805 -1780.111884 -1791.480464 -1802.149372 -1651.190787
116124  gdb_116125                 OCC1CNCC(=O)O1       2.52681    1.304180    0.904560   3.3321   68.40 -0.2337  0.0050  0.2387  1254.8805  0.148924 -476.243894 -476.235344 -476.234400 -476.277674  31.631 -1713.086392 -1723.718277 -1733.794189 -1590.894075
116125  gdb_116126                 OCC1COCC(=N)O1       2.59071    1.305480    0.907700   1.9833   70.08 -0.2607  0.0105  0.2712  1251.2142  0.148370 -476.219492 -476.210962 -476.210018 -476.253162  31.613 -1697.773918 -1708.418353 -1718.494265 -1575.512574
116126  gdb_116127                 OCC1COCC(=O)C1       3.19688    1.044720    0.829680   3.7467   72.17 -0.2318 -0.0205  0.2113  1357.1002  0.158988 -460.175732 -460.166794 -460.165850 -460.209796  32.858 -1818.918295 -1830.195887 -1840.864795 -1690.526816
116127  gdb_116128                 OCC1COCC(=O)N1       2.58817    1.263670    0.891710   4.8261   69.42 -0.2337  0.0307  0.2644  1267.6929  0.148780 -476.248064 -476.239415 -476.238470 -476.281719  31.910 -1715.703105 -1726.272866 -1736.348151 -1593.432349
116128  gdb_116129                 OCC1COCC(=O)O1       2.59431    1.307160    0.912180   3.0746   65.21 -0.2594  0.0001  0.2594  1230.7420  0.136103 -496.121388 -496.112984 -496.112040 -496.155005  30.717 -1648.483713 -1658.318662 -1667.801578 -1532.926676
116129  gdb_116130                 OCC1OCCC(=N)O1       2.75403    1.307200    1.018030   2.9145   70.05 -0.2652  0.0117  0.2769  1189.4236  0.148556 -476.230679 -476.222255 -476.221311 -476.264187  31.369 -1704.793861 -1715.504812 -1725.580724 -1582.430861
116130  gdb_116131                 OCC1OCCC(=O)O1       2.26525    1.644340    1.302080   2.4202   64.18 -0.2651  0.0047  0.2697  1028.2145  0.136512 -496.129969 -496.121702 -496.120758 -496.163481  30.487 -1653.868368 -1663.789285 -1673.272201 -1538.245442
116131  gdb_116132                 CC1=CC(CO)CCC1       2.36129    1.164900    0.826880   1.3567   89.35 -0.2237  0.0346  0.2582  1456.5963  0.206477 -388.315235 -388.305629 -388.304685 -388.349500  36.561 -2179.124149 -2193.538031 -2206.578923 -2024.628923
116132  gdb_116133                 CC1=CC(CO)COC1       2.48128    1.174290    0.841560   2.0463   82.27 -0.2327  0.0269  0.2595  1399.8595  0.182404 -424.230101 -424.220684 -424.219740 -424.264303  35.052 -1989.368565 -2002.123313 -2013.978213 -1847.948744
116133  gdb_116134                 CC1=CC(CO)OCC1       3.13455    1.066980    0.844840   2.8498   82.23 -0.2384  0.0191  0.2575  1403.7022  0.182740 -424.238051 -424.228861 -424.227916 -424.272016  34.750 -1994.357261 -2007.254454 -2019.108726 -1852.788721
116134  gdb_116135                 CC1=NC(CO)CCO1       2.52320    1.273380    0.892070   3.0370   77.62 -0.2439  0.0201  0.2640  1316.7216  0.171822 -440.311380 -440.302401 -440.301457 -440.345239  33.498 -1891.767698 -1903.908114 -1915.170018 -1756.510015
116135  gdb_116136                 CCC1CCCC(C)=C1       2.35666    1.135670    0.815270   0.2469   96.69 -0.2251  0.0326  0.2577  1530.4204  0.229892 -352.393024 -352.383190 -352.382246 -352.427582  37.843 -2364.270679 -2380.319222 -2394.546106 -2196.844376
116136  gdb_116137                 CCC1CCOC(C)=N1       2.54605    1.216110    0.872650   1.6481   85.01 -0.2379  0.0311  0.2689  1400.1346  0.194455 -404.386064 -404.376528 -404.375584 -404.420529  35.452 -2074.965813 -2088.534440 -2100.982336 -1926.973462
116137  gdb_116138                 CCC1COCC(C)=C1       2.48414    1.142570    0.829590   1.2712   89.54 -0.2339  0.0252  0.2590  1473.9651  0.205854 -388.308887 -388.299248 -388.298303 -388.343333  36.336 -2175.140722 -2189.533896 -2202.574160 -2020.759075
116138  gdb_116139                 CCC1OCCC(C)=C1       3.09120    1.054600    0.835320   1.2460   90.02 -0.2329  0.0269  0.2598  1476.7676  0.205691 -388.314763 -388.305149 -388.304205 -388.349115  36.373 -2178.827965 -2193.236826 -2206.277718 -2024.387332
116139  gdb_116140                 COC1CCCC(C)=C1       2.49929    1.160840    0.840540   1.1000   89.97 -0.2304  0.0265  0.2570  1455.7178  0.205896 -388.307916 -388.298269 -388.297325 -388.342424  36.269 -2174.531411 -2188.919564 -2201.960456 -2020.188669
116140  gdb_116141                 COC1COCC(C)=C1       2.63492    1.171500    0.857120   1.5738   82.85 -0.2366  0.0191  0.2558  1398.8328  0.181834 -424.222388 -424.212914 -424.211970 -424.256857  34.785 -1984.528588 -1997.247568 -2009.102468 -1843.276312
116141  gdb_116142                 COC1OCCC(C)=C1       3.14487    1.109860    0.864830   1.5556   83.01 -0.2415  0.0193  0.2608  1396.6011  0.181953 -424.233538 -424.224180 -424.223235 -424.267755  34.622 -1991.525313 -2004.317084 -2016.171357 -1850.114905
116142  gdb_116143                 NC1=NC(CO)CCO1       2.60177    1.281330    0.900580   3.4651   74.13 -0.2286  0.0452  0.2738  1277.6127  0.161529 -456.368866 -456.360248 -456.359304 -456.402154  33.005 -1779.236509 -1790.714276 -1801.383184 -1649.997892
116143  gdb_116144                 NC1=NC(CO)COC1       2.48659    1.302990    0.899030   3.6221   74.98 -0.2340  0.0171  0.2511  1280.0406  0.160992 -456.349466 -456.340790 -456.339846 -456.382795  33.203 -1767.062834 -1778.504206 -1789.173114 -1637.849946
116144  gdb_116145                  CC1CC(CO)CCO1       3.14801    0.981930    0.791640   1.9354   82.58 -0.2421  0.0762  0.3183  1491.8516  0.206275 -425.441170 -425.431615 -425.430671 -425.475299  36.426 -2121.473642 -2135.918899 -2148.959791 -1966.637051
116145  gdb_116146                  CC1CC(CO)OCO1       3.46260    1.016810    0.828720   1.8946   75.28 -0.2602  0.0879  0.3481  1408.8567  0.183195 -461.370803 -461.361807 -461.360863 -461.404402  34.283 -1940.984483 -1954.002785 -1965.857685 -1798.930251
116146  gdb_116147                  CC1CCCC(CO)C1       2.86901    0.978890    0.774730   1.2162   89.22 -0.2615  0.0796  0.3411  1555.0454  0.230361 -389.519739 -389.509957 -389.509012 -389.554003  37.895 -2307.109630 -2323.190175 -2337.416432 -2139.242814
116147  gdb_116148                  CC1CCCC(CO)O1       2.26923    1.282640    0.871550   2.5981   82.37 -0.2530  0.0814  0.3344  1387.7626  0.206725 -425.448178 -425.438867 -425.437923 -425.481982  36.101 -2125.871225 -2140.469595 -2153.510487 -1970.830694
116148  gdb_116149                  CC1CCOC(CO)C1       3.15904    1.009890    0.809010   2.6199   82.34 -0.2546  0.0829  0.3375  1471.4712  0.206922 -425.444115 -425.434829 -425.433885 -425.477889  35.965 -2123.321656 -2137.935713 -2150.976605 -1968.262300
116149  gdb_116150                  CC1CCOC(CO)O1       2.56987    1.257160    0.974240   3.2709   75.35 -0.2563  0.0848  0.3410  1288.4362  0.182762 -461.371333 -461.362285 -461.361341 -461.404989  34.442 -1941.317063 -1954.302734 -1966.157634 -1799.298599
116150  gdb_116151                  CC1COCC(CO)C1       3.03492    0.998410    0.794870   2.5617   82.20 -0.2396  0.0738  0.3134  1489.9337  0.206486 -425.436572 -425.427010 -425.426066 -425.470725  36.337 -2118.588356 -2133.029220 -2146.070112 -1963.766825
116151  gdb_116152                  CC1COCC(CO)O1       2.37331    1.287850    0.885020   1.7688   75.34 -0.2407  0.0805  0.3213  1334.1429  0.182834 -461.361937 -461.352828 -461.351884 -461.395667  34.561 -1935.420989 -1948.368382 -1960.223282 -1793.448960
116152  gdb_116153                  CC1OCCC(CO)O1       2.48235    1.266010    0.888770   1.6657   75.34 -0.2595  0.0871  0.3466  1330.8567  0.182883 -461.374141 -461.365099 -461.364155 -461.407781  34.474 -1943.079108 -1956.068545 -1967.923445 -1801.050604
116153  gdb_116154                  CCC1CC(C)CCO1       3.08992    1.001030    0.803610   1.1770   89.92 -0.2427  0.0883  0.3310  1543.1118  0.229785 -389.520885 -389.511138 -389.510194 -389.555140  37.652 -2307.828755 -2323.931263 -2338.158147 -2139.956292
116154  gdb_116155                  CCC1CC(C)OCO1       3.39084    1.008250    0.823430   1.6930   82.75 -0.2565  0.0917  0.3482  1479.3279  0.206061 -425.448282 -425.438832 -425.437888 -425.482345  35.953 -2125.936486 -2140.447632 -2153.488524 -1971.058480
116155  gdb_116156                  CCC1CC(O)CCO1       3.13775    1.006910    0.807100   1.6578   82.69 -0.2480  0.0791  0.3271  1481.9386  0.206299 -425.445148 -425.435655 -425.434710 -425.479204  36.447 -2123.969873 -2138.454036 -2151.494300 -1969.087474
116156  gdb_116157                  CCC1CCCC(C)C1       2.80736    0.970720    0.768900   0.0818   96.42 -0.2845  0.0853  0.3698  1627.4463  0.253798 -353.597829 -353.587820 -353.586876 -353.632347  39.165 -2492.445040 -2510.160874 -2525.573750 -2311.622674
116157  gdb_116158                  CCC1CCCC(C)O1       2.26126    1.248710    0.860690   1.0886   89.81 -0.2407  0.0877  0.3284  1459.4288  0.229532 -389.524946 -389.515157 -389.514212 -389.559257  37.824 -2310.377069 -2326.453222 -2340.679479 -2142.539747
116158  gdb_116159                  CCC1CCCC(O)C1       2.85393    0.976050    0.772440   1.4106   89.12 -0.2572  0.0799  0.3372  1565.9822  0.230281 -389.522702 -389.512931 -389.511987 -389.557059  37.992 -2308.968939 -2325.056387 -2339.283271 -2141.160482
116159  gdb_116160                  CCC1CCOC(C)C1       3.07885    0.973460    0.785590   1.2336   89.75 -0.2418  0.0875  0.3293  1563.9678  0.229703 -389.519439 -389.509651 -389.508707 -389.553841  37.698 -2306.921377 -2322.998157 -2337.225041 -2139.141158
116160  gdb_116161                  CCC1CCOC(C)O1       2.47048    1.236490    0.878570   1.4833   82.70 -0.2547  0.0920  0.3468  1401.1362  0.205751 -425.451562 -425.442067 -425.441123 -425.485669  36.145 -2127.994716 -2142.477623 -2155.518515 -1973.144320
116161  gdb_116162                  CCC1COCC(C)C1       2.96765    0.988020    0.787930   1.3279   89.36 -0.2402  0.0838  0.3241  1562.9931  0.229885 -389.514942 -389.505120 -389.504176 -389.549427  37.647 -2304.099469 -2320.154914 -2334.381798 -2136.371333
116162  gdb_116163                  CCC1COCC(C)O1       2.36880    1.253510    0.874050   0.3501   82.76 -0.2308  0.0906  0.3215  1405.6989  0.205703 -425.440028 -425.430459 -425.429515 -425.474241  36.249 -2120.757027 -2135.193499 -2148.234391 -1965.973147
116163  gdb_116164                  CCC1COCC(O)C1       3.01306    0.993850    0.791490   0.3749   82.07 -0.2407  0.0718  0.3125  1502.2733  0.206355 -425.438395 -425.428815 -425.427871 -425.472719  36.473 -2119.732305 -2134.161874 -2147.202766 -1965.018078
116164  gdb_116165                  CCC1OCCC(C)O1       3.02331    1.098800    0.855600   1.5573   82.94 -0.2551  0.0941  0.3492  1440.9834  0.205726 -425.451516 -425.442005 -425.441061 -425.485683  36.145 -2127.965850 -2142.438718 -2155.479610 -1973.153105
116165  gdb_116166                  CN1CCOC(CO)C1       3.29775    1.041550    0.833270   2.5772   79.67 -0.2196  0.0814  0.3010  1417.8597  0.195338 -441.474981 -441.465867 -441.464922 -441.508605  34.887 -1994.086178 -2007.918986 -2020.366254 -1845.310069
116166  gdb_116167                  COC1CC(C)CCO1       3.12066    1.057940    0.837440   1.5269   83.18 -0.2478  0.0891  0.3369  1453.3186  0.206106 -425.441580 -425.432113 -425.431169 -425.475632  35.890 -2121.730921 -2136.231399 -2149.272291 -1966.846012
116167  gdb_116168                  COC1CC(O)CCO1       3.17002    1.064180    0.841150   2.6177   75.98 -0.2524  0.0764  0.3288  1393.5186  0.182545 -461.365202 -461.355975 -461.355031 -461.399084  34.712 -1937.469806 -1950.343153 -1962.198053 -1795.593158
116168  gdb_116169                  COC1CCCC(C)C1       2.82050    1.025410    0.801210   1.1232   89.81 -0.2437  0.0831  0.3268  1536.2834  0.229837 -389.514143 -389.504307 -389.503363 -389.548733  37.584 -2303.598089 -2319.644749 -2333.871633 -2135.935842
116169  gdb_116170                  COC1CCCC(C)O1       2.36534    1.290870    0.889970   1.4954   83.05 -0.2460  0.0892  0.3352  1381.9191  0.205875 -425.445654 -425.436145 -425.435201 -425.479768  36.051 -2124.287392 -2138.761515 -2151.802407 -1969.441389
116170  gdb_116171                  COC1CCCC(O)C1       2.86771    1.030990    0.805010   2.4726   82.53 -0.2470  0.0762  0.3232  1476.1881  0.206290 -425.438319 -425.428720 -425.427776 -425.472756  36.415 -2119.684614 -2134.102261 -2147.143153 -1965.041296
116171  gdb_116172                  COC1CCOC(C)C1       3.10769    1.026630    0.818630   1.5412   83.18 -0.2469  0.0849  0.3318  1473.6666  0.205808 -425.435139 -425.425564 -425.424619 -425.469524  36.077 -2117.689135 -2132.121842 -2145.162107 -1963.013187
116172  gdb_116173                  COC1CN(C)CCO1       3.24864    1.092730    0.863180   1.1259   80.48 -0.2155  0.0888  0.3043  1400.5409  0.194496 -441.472558 -441.463227 -441.462283 -441.506535  34.845 -1992.565723 -2006.262362 -2018.710258 -1844.011125
116173  gdb_116174                  COC1COCC(C)C1       2.97102    1.042110    0.820450   0.6206   82.74 -0.2356  0.0837  0.3193  1474.9115  0.205958 -425.429698 -425.420058 -425.419114 -425.464201  36.069 -2114.274859 -2128.666778 -2141.707670 -1959.672956
116174  gdb_116175                  COC1COCC(C)O1       2.48430    1.294520    0.903930   1.3769   76.06 -0.2357  0.0907  0.3264  1330.1139  0.182050 -461.359466 -461.350161 -461.349216 -461.393520  34.484 -1933.870414 -1946.694815 -1958.549088 -1792.101698
116175  gdb_116176                  COC1COCC(O)C1       3.01594    1.047970    0.824140   1.2429   75.50 -0.2390  0.0669  0.3058  1415.9181  0.182418 -461.352467 -461.343080 -461.342136 -461.386782  34.885 -1929.478478 -1942.251424 -1954.106324 -1787.873542
116176  gdb_116177                  OCC1CC(O)CCO1       3.20613    1.015420    0.812210   3.0335   75.19 -0.2588  0.0737  0.3325  1411.0577  0.183425 -461.368144 -461.359111 -461.358167 -461.401724  34.767 -1939.315937 -1952.311021 -1964.165921 -1797.249782
116177  gdb_116178                  OCC1CCCC(O)C1       2.91656    0.984440    0.778330   0.3720   81.96 -0.2580  0.0781  0.3361  1493.6737  0.206880 -425.444690 -425.435158 -425.434214 -425.478757  36.704 -2123.682474 -2138.142164 -2151.183056 -1968.806977
116178  gdb_116179                  OCC1COCC(O)C1       3.07971    1.004570    0.798580   1.2741   74.95 -0.2404  0.0712  0.3116  1429.3145  0.182988 -461.360074 -461.350767 -461.349823 -461.394018  35.151 -1934.251939 -1947.075086 -1958.929986 -1792.414198
116179  gdb_116180                  CC1(C)CCCC1CO       2.08948    1.329770    1.026300   1.2549   87.78 -0.2609  0.0731  0.3340  1325.2094  0.228895 -389.509425 -389.499091 -389.498146 -389.544341  39.433 -2300.637502 -2316.371662 -2330.597919 -2133.179822
116180  gdb_116181                  CC1(C)CCOC1CO       2.17775    1.370650    1.063660   2.6444   80.81 -0.2484  0.0699  0.3182  1262.2202  0.205325 -425.436531 -425.426538 -425.425594 -425.471467  37.526 -2118.562628 -2132.733036 -2145.773928 -1964.232437
116181  gdb_116182                  CC1(C)COCC1CO       2.15028    1.347310    1.047400   2.4563   80.87 -0.2392  0.0724  0.3116  1271.8715  0.205073 -425.429621 -425.419529 -425.418585 -425.464517  37.702 -2114.226541 -2128.334825 -2141.375718 -1959.871249
116182  gdb_116183                  CC1(C)OCCC1CO       2.19851    1.324870    1.044650   2.0130   81.33 -0.2369  0.0742  0.3111  1276.7355  0.204660 -425.436946 -425.426843 -425.425899 -425.471926  37.980 -2118.823044 -2132.924426 -2145.965318 -1964.520463
116183  gdb_116184                  CC1(C)OCOC1CO       2.39784    1.381570    1.121150   1.9397   73.72 -0.2517  0.0741  0.3258  1189.3329  0.181470 -461.366265 -461.356697 -461.355753 -461.400369  35.892 -1938.136848 -1950.796214 -1962.651114 -1796.399507
116184  gdb_116185                  CC1(O)CCCC1CO       2.12322    1.336340    1.029770   2.0166   80.38 -0.2523  0.0663  0.3185  1282.2737  0.205346 -425.438832 -425.428726 -425.427782 -425.473650  38.299 -2120.006526 -2134.106026 -2147.146918 -1965.602289
116185  gdb_116186                  CC1(O)CCOC1CO       2.29940    1.396560    1.086910   3.8286   74.11 -0.2450  0.0594  0.3044  1199.8374  0.181821 -461.364770 -461.355324 -461.354379 -461.398719  36.169 -1937.198722 -1949.934644 -1961.788917 -1795.364117
116186  gdb_116187                  CC1(O)COCC1CO       2.24675    1.368830    1.110250   2.7522   73.95 -0.2412  0.0660  0.3072  1199.0797  0.181259 -461.357140 -461.347325 -461.346381 -461.391621  36.611 -1932.410828 -1944.915200 -1956.770100 -1790.910058
116187  gdb_116188                  CCC1CCCC1(C)C       2.06749    1.314430    1.017450   0.0177   94.84 -0.2879  0.0737  0.3616  1386.3854  0.252358 -353.588593 -353.578059 -353.577114 -353.623591  40.695 -2486.649367 -2504.035759 -2519.448007 -2306.128205
116188  gdb_116189                  CCC1CCCC1(C)O       2.10362    1.332260    1.026890   1.3011   87.83 -0.2558  0.0696  0.3254  1339.0890  0.228697 -389.517749 -389.507413 -389.506468 -389.552668  39.591 -2305.860887 -2321.593792 -2335.820049 -2138.405090
116189  gdb_116190                  CCC1CCOC1(C)C       2.17117    1.309950    1.035400   1.5256   88.26 -0.2355  0.0775  0.3131  1338.2708  0.228069 -389.516193 -389.505840 -389.504896 -389.551462  39.271 -2304.884483 -2320.606721 -2334.833605 -2137.648314
116190  gdb_116191                  CCC1COCC1(C)C       2.12294    1.331080    1.035610   1.6718   87.85 -0.2389  0.0726  0.3115  1334.0651  0.228524 -389.508786 -389.498482 -389.497538 -389.543633  38.995 -2300.236523 -2315.989509 -2330.216393 -2132.735546
116191  gdb_116192                  CCC1COCC1(C)O       2.19545    1.352640    1.092640   1.7847   81.02 -0.2403  0.0673  0.3076  1264.5630  0.204702 -425.435817 -425.425750 -425.424806 -425.470553  37.904 -2118.114586 -2132.238559 -2145.279451 -1963.658894
116192  gdb_116193                  CCC1OCCC1(C)C       2.14320    1.359020    1.056890   1.3566   88.35 -0.2398  0.0750  0.3148  1322.7920  0.228227 -389.514464 -389.504057 -389.503113 -389.549755  39.134 -2303.799520 -2319.487872 -2333.714756 -2136.577156
116193  gdb_116194                  CCC1OCCC1(C)O       2.16694    1.375970    1.062000   1.9643   81.37 -0.2449  0.0712  0.3161  1279.5601  0.204659 -425.441762 -425.431632 -425.430688 -425.476984  37.969 -2121.845127 -2135.929567 -2148.970459 -1967.694404
116194  gdb_116195                  CCC1OCOC1(C)C       2.35196    1.361970    1.110580   1.1683   81.19 -0.2447  0.0805  0.3252  1252.8444  0.204268 -425.443692 -425.433606 -425.432662 -425.478463  37.630 -2123.056220 -2137.168270 -2150.209162 -1968.622490
116195  gdb_116196                  COC1CCCC1(C)C       2.10028    1.424920    1.081390   1.0279   88.38 -0.2456  0.0763  0.3219  1294.9668  0.228353 -389.506438 -389.496058 -389.495114 -389.541365  39.150 -2298.763132 -2314.468428 -2328.695312 -2131.312356
116196  gdb_116197                  COC1CCCC1(C)O       2.15431    1.471960    1.140780   0.3286   81.50 -0.2473  0.0726  0.3199  1222.7747  0.204506 -425.436299 -425.426100 -425.425156 -425.471357  38.083 -2118.417046 -2132.458187 -2145.499079 -1964.163411
116197  gdb_116198                  COC1CCOC1(C)C       2.22359    1.417750    1.103790   1.8461   81.60 -0.2423  0.0779  0.3202  1245.2432  0.204240 -425.431803 -425.421605 -425.420661 -425.466777  37.668 -2115.595765 -2129.637534 -2142.678426 -1961.289420
116198  gdb_116199                  COC1COCC1(C)C       2.17466    1.460170    1.126130   1.7566   81.60 -0.2430  0.0777  0.3207  1230.8723  0.204355 -425.425456 -425.415349 -425.414404 -425.460298  37.438 -2111.612966 -2125.711838 -2138.752102 -1957.223789
116199  gdb_116200                  COC1COCC1(C)O       2.20638    1.490660    1.159070   1.3573   74.79 -0.2402  0.0708  0.3110  1175.8249  0.180404 -461.353259 -461.343261 -461.342317 -461.388025  36.461 -1929.975466 -1942.365003 -1954.219903 -1788.653536
116200  gdb_116201                  COC1OCCC1(C)C       2.23382    1.482830    1.168790   0.5131   81.41 -0.2546  0.0810  0.3356  1209.4342  0.204756 -425.440707 -425.430637 -425.429693 -425.475324  37.369 -2121.183105 -2135.305195 -2148.346087 -1966.652739
116201  gdb_116202                  COC1OCCC1(C)O       2.27630    1.507730    1.165970   1.7420   74.75 -0.2539  0.0696  0.3235  1167.4746  0.180833 -461.367819 -461.357964 -461.357019 -461.402260  36.369 -1939.111997 -1951.591268 -1963.445541 -1797.586127
116202  gdb_116203                  CCC1CCCC11CC1       2.12683    1.415980    0.959940   0.2028   92.30 -0.2567  0.0846  0.3413  1356.8287  0.230558 -352.366426 -352.357123 -352.356179 -352.400749  36.680 -2347.580195 -2363.961945 -2378.188829 -2180.006427
116203  gdb_116204                  CCC1CCCC11CO1       2.17075    1.425640    0.962480   1.7781   85.02 -0.2517  0.0758  0.3274  1316.9959  0.206377 -388.293933 -388.284803 -388.283859 -388.328303  35.168 -2165.756952 -2180.469528 -2193.510420 -2011.327615
116204  gdb_116205                  CCC1CCOC11CC1       2.26889    1.416080    0.980270   1.5681   85.59 -0.2205  0.0857  0.3061  1302.4381  0.206213 -388.288452 -388.279275 -388.278330 -388.323112  35.344 -2162.317575 -2177.000658 -2190.040923 -2008.070216
116205  gdb_116206                  CCC1COCC11CC1       2.17320    1.436410    0.971270   1.5157   85.03 -0.2454  0.0799  0.3253  1307.5215  0.206654 -388.284666 -388.275526 -388.274582 -388.318961  35.055 -2159.941826 -2174.648127 -2187.689019 -2005.465426
116206  gdb_116207                  CCC1COCC11CN1       2.19360    1.444540    0.973420   2.6260   81.43 -0.2386  0.0675  0.3061  1283.9824  0.195411 -404.326594 -404.317609 -404.316665 -404.360715  34.165 -2037.647852 -2051.562237 -2064.010133 -1889.439639
116207  gdb_116208                  CCC1COCC11CO1       2.22490    1.439910    0.973630   2.3117   77.78 -0.2459  0.0720  0.3179  1268.8736  0.182474 -424.210149 -424.201205 -424.200261 -424.244435  33.526 -1976.848505 -1989.900065 -2001.754965 -1835.481395
116208  gdb_116209                  CCC1OCCC11CC1       2.33610    1.399240    1.022550   1.4602   85.76 -0.2401  0.0892  0.3292  1282.1827  0.206258 -388.290501 -388.281282 -388.280338 -388.324931  35.258 -2163.603341 -2178.260069 -2191.300961 -2009.211654
116209  gdb_116210                  CCC1OCCC11CN1       2.35348    1.410350    1.016330   1.0864   82.19 -0.2422  0.0748  0.3170  1262.3458  0.195075 -404.332610 -404.323542 -404.322598 -404.367250  34.315 -2041.422946 -2055.285248 -2067.733144 -1893.540410
116210  gdb_116211                  CCC1OCCC11CO1       2.39653    1.407880    1.033410   2.2767   77.74 -0.2466  0.0754  0.3220  1235.3050  0.182235 -424.214255 -424.205242 -424.204298 -424.249024  33.676 -1979.425057 -1992.433319 -2004.288219 -1838.361034
116211  gdb_116212                  CCC1OCOC11CC1       2.43585    1.441810    1.029780   1.2767   78.40 -0.2465  0.0876  0.3341  1230.8167  0.182211 -424.215167 -424.206196 -424.205252 -424.249215  33.777 -1979.997345 -1993.031962 -2004.886862 -1838.480888
116212  gdb_116213                  COC1CCCC11CC1       2.15089    1.533060    1.023490   1.0842   86.05 -0.2429  0.0799  0.3228  1266.9207  0.206371 -388.283807 -388.274620 -388.273676 -388.319206  35.102 -2159.402796 -2174.079604 -2187.120496 -2005.619165
116213  gdb_116214                  COC1CCCC11CN1       2.16184    1.574780    1.029840   2.3113   82.09 -0.2335  0.0741  0.3076  1236.4274  0.195425 -404.326469 -404.317348 -404.316404 -404.360939  34.230 -2037.569414 -2051.398457 -2063.846353 -1889.580201
116214  gdb_116215                  COC1CCCC11CO1       2.18342    1.555720    1.020640   1.9429   78.65 -0.2447  0.0671  0.3118  1229.2876  0.182346 -424.209484 -424.200539 -424.199594 -424.243757  33.588 -1976.431212 -1989.482144 -2001.336417 -1835.055944
116215  gdb_116216                  COC1CCOC11CC1       2.30242    1.545000    1.085230   2.0824   79.30 -0.2263  0.0777  0.3040  1193.5435  0.182138 -424.204404 -424.195455 -424.194511 -424.238854  33.722 -1973.243466 -1986.291888 -1998.146788 -1831.979268
116216  gdb_116217                  COC1COCC11CC1       2.19721    1.551390    1.038750   1.2558   78.84 -0.2448  0.0741  0.3188  1218.2777  0.182541 -424.200184 -424.191227 -424.190283 -424.234666  33.454 -1970.595378 -1983.638780 -1995.493680 -1829.351260
116217  gdb_116218                  COC1COCC11CN1       2.19649    1.590120    1.031200   2.4638   75.07 -0.2383  0.0647  0.3030  1195.4246  0.171288 -440.241475 -440.232533 -440.231589 -440.276176  32.653 -1847.901681 -1860.065315 -1871.327219 -1713.172361
116218  gdb_116219                  COC1COCC11CO1       2.22810    1.574140    1.031470   1.9812   71.44 -0.2429  0.0612  0.3041  1182.7373  0.158494 -460.123704 -460.114979 -460.114035 -460.157803  31.923 -1786.270257 -1797.681508 -1808.350416 -1657.900741
116219  gdb_116220                  COC1OCCC11CC1       2.30888    1.570880    1.094880   0.5686   78.80 -0.2582  0.0893  0.3474  1185.5534  0.182847 -424.215390 -424.206483 -424.205539 -424.249799  33.385 -1980.137280 -1993.212057 -2005.066958 -1838.847354
116220  gdb_116221                  COC1OCCC11CN1       2.33873    1.571110    1.096680   1.0638   75.14 -0.2459  0.0764  0.3223  1163.3065  0.171634 -440.256142 -440.247388 -440.246444 -440.290404  32.473 -1857.105355 -1869.386962 -1880.648866 -1722.100559
116221  gdb_116222                  COC1OCCC11CO1       2.38809    1.555150    1.101360   1.6413   71.29 -0.2603  0.0716  0.3320  1146.4656  0.158736 -460.139094 -460.130411 -460.129467 -460.173109  31.853 -1795.927620 -1807.365227 -1818.034135 -1667.505394
116222  gdb_116223                  OCC1CCCC11CC1       2.27705    1.367330    1.048270   1.2794   84.74 -0.2619  0.0747  0.3367  1259.5722  0.206934 -388.287416 -388.278129 -388.277184 -388.321781  35.563 -2161.667476 -2176.281533 -2189.321798 -2007.235001
116223  gdb_116224                  OCC1CCCC11CO1       2.20854    1.439720    0.972210   2.2814   78.04 -0.2560  0.0736  0.3296  1254.2699  0.182881 -424.214839 -424.205918 -424.204974 -424.249085  33.910 -1979.791523 -1992.857515 -2004.712415 -1838.399312
116224  gdb_116225                  OCC1CCOC11CC1       2.43596    1.377900    1.055380   0.8819   78.18 -0.2324  0.0762  0.3086  1213.6801  0.182779 -424.210296 -424.201223 -424.200279 -424.244740  34.094 -1976.940749 -1989.911360 -2001.766260 -1835.672785
116225  gdb_116226                  OCC1COCC11CC1       2.33572    1.403190    1.046610   1.7978   78.00 -0.2442  0.0755  0.3197  1216.1254  0.183099 -424.206990 -424.198023 -424.197078 -424.241029  33.833 -1974.866204 -1987.903331 -1999.757604 -1833.344100
116226  gdb_116227                  OCC1COCC11CN1       2.24993    1.450250    0.987810   3.5832   74.49 -0.2397  0.0657  0.3053  1220.1762  0.171931 -440.247471 -440.238716 -440.237772 -440.281523  32.865 -1851.664225 -1863.945203 -1875.207108 -1716.527652
116227  gdb_116228                  OCC1COCC11CO1       2.39474    1.408710    1.045220   2.6040   70.76 -0.2545  0.0688  0.3233  1176.8335  0.158994 -460.132030 -460.123312 -460.122367 -460.165865  32.263 -1791.494897 -1802.910541 -1813.578821 -1662.959718
116228  gdb_116229                  OCC1OCCC11CC1       2.34351    1.458510    1.029500   2.8035   77.91 -0.2446  0.0844  0.3290  1212.4190  0.183592 -424.212867 -424.204188 -424.203244 -424.246737  33.453 -1978.554075 -1991.771924 -2003.626824 -1836.925921
116229  gdb_116230                  OCC1OCCC11CN1       2.30226    1.621850    1.084940   0.9231   74.26 -0.2372  0.0511  0.2883  1142.6976  0.172196 -440.252733 -440.244027 -440.243083 -440.286352  32.906 -1854.966177 -1867.277904 -1878.539808 -1719.557893
116230  gdb_116231                  OCC1OCCC11CO1       2.45308    1.430670    1.041560   2.8412   70.43 -0.2507  0.0680  0.3187  1170.7758  0.159478 -460.137105 -460.128652 -460.127708 -460.170872  31.856 -1794.679505 -1806.261439 -1816.930347 -1666.101656
116231  gdb_116232                  OCC1OCOC11CC1       2.59895    1.408260    1.065030   1.9434   71.19 -0.2481  0.0780  0.3261  1162.7762  0.159319 -460.138511 -460.130009 -460.129065 -460.172021  32.052 -1795.561783 -1807.112968 -1817.781876 -1666.822664
116232  gdb_116233                   CCC1CCOC1=NC       1.86673    1.587000    0.964220   2.5859   84.99 -0.2397  0.0310  0.2707  1319.2060  0.194399 -404.376616 -404.366736 -404.365792 -404.412126  35.464 -2069.037108 -2082.389872 -2094.837768 -1921.700504
116233  gdb_116234                   CCC1OCOC1=NC       2.66623    1.197280    0.893460   1.2907   78.34 -0.2517  0.0242  0.2760  1360.8025  0.170136 -440.301409 -440.291668 -440.290724 -440.336906  34.028 -1885.510805 -1897.173060 -1908.434964 -1751.280983
116234  gdb_116235                   CN=C1OCCC1CO       1.84724    1.714800    0.933380   3.6002   78.20 -0.2477  0.0189  0.2666  1270.9760  0.171818 -440.306602 -440.297414 -440.296470 -440.341340  33.231 -1888.769460 -1900.778727 -1912.040631 -1754.063358
116235  gdb_116236                   CN=C1OCOC1CO       2.76161    1.197440    0.899090   2.3922   71.03 -0.2572  0.0159  0.2732  1297.2577  0.147078 -476.222560 -476.213234 -476.212290 -476.257611  32.431 -1699.699115 -1709.844053 -1719.919965 -1578.304362
116236  gdb_116237                   COC1CCOC1=NC       2.04949    1.574710    1.011150   1.6065   78.65 -0.2389  0.0196  0.2585  1243.9817  0.170362 -440.291078 -440.281397 -440.280453 -440.326659  33.901 -1879.028010 -1890.727915 -1901.989819 -1744.850898
116237  gdb_116238                   CCC1CCCC1C#C       2.09136    1.335640    0.987810   0.6011   90.42 -0.2553  0.0500  0.3053  1336.6694  0.205931 -351.146094 -351.136267 -351.135323 -351.181022  36.992 -2209.662502 -2223.938332 -2236.979224 -2055.839338
116238  gdb_116239                   CCC1CCCC1C#N       2.10984    1.345840    0.992310   3.9271   85.21 -0.3056  0.0319  0.3375  1309.8648  0.195767 -367.255629 -367.246156 -367.245212 -367.290479  34.867 -2129.792529 -2143.401317 -2155.849213 -1982.297793
116239  gdb_116240                   CCC1CCNC1C#N       2.07400    1.468940    1.017600   4.6839   82.06 -0.2360  0.0339  0.2699  1255.4133  0.184069 -383.292230 -383.282863 -383.281919 -383.326884  34.555 -2004.155814 -2016.941938 -2028.796838 -1862.915461
116240  gdb_116241                   CCC1CCOC1C#C       2.06246    1.457970    1.062250   1.7092   83.21 -0.2518  0.0390  0.2908  1243.9959  0.181832 -387.065306 -387.055643 -387.054698 -387.100688  35.396 -2022.634072 -2035.235080 -2047.089353 -1882.210735
116241  gdb_116242                   CCC1CCOC1C#N       2.09427    1.465140    1.065230   4.1411   78.19 -0.2745  0.0201  0.2946  1219.2374  0.171505 -403.172867 -403.163578 -403.162633 -403.207716  33.420 -1941.525396 -1953.471913 -1964.733189 -1807.144971
116242  gdb_116243                   CCC1COCC1C#C       1.84138    1.544010    0.906130   1.1218   83.80 -0.2529  0.0490  0.3019  1325.5911  0.182300 -387.064099 -387.054660 -387.053715 -387.098966  35.212 -2021.876669 -2034.618239 -2046.472511 -1881.130165
116243  gdb_116244                   CCC1COCC1C#N       1.85026    1.559330    0.913480   3.0145   78.61 -0.2730  0.0293  0.3023  1295.5556  0.172070 -403.172366 -403.163260 -403.162316 -403.207345  33.131 -1941.211014 -1953.272365 -1964.534269 -1806.912165
116244  gdb_116245                   CCC1OCCC1C#C       1.93961    1.526040    0.933230   1.1528   84.71 -0.2473  0.0471  0.2944  1311.3757  0.181964 -387.069015 -387.059491 -387.058546 -387.104412  35.382 -2024.961503 -2037.649735 -2049.504007 -1884.547579
116245  gdb_116246                   CCC1OCCC1C#N       2.01832    1.498860    0.969530   4.0196   79.29 -0.2697  0.0271  0.2967  1269.1770  0.171844 -403.177764 -403.168609 -403.167664 -403.212627  33.201 -1944.598308 -1956.628910 -1967.890187 -1810.226668
116246  gdb_116247                   CCC1OCOC1C#C       2.14448    1.465940    0.999690   1.1917   77.17 -0.2539  0.0332  0.2871  1238.1589  0.157712 -422.991435 -422.982032 -422.981088 -423.026451  33.804 -1839.946122 -1850.932549 -1861.601457 -1712.408055
116247  gdb_116248                   CCC1OCOC1C#N       2.15481    1.484570    1.004510   3.9324   72.09 -0.2792  0.0131  0.2923  1210.5576  0.147486 -439.097663 -439.088675 -439.087731 -439.132132  31.773 -1758.000976 -1768.358640 -1778.434552 -1636.497036
116248  gdb_116249                   CCN1CCCC1C#N       2.35077    1.244880    0.984410   4.6522   82.71 -0.2312  0.0278  0.2590  1303.7156  0.183904 -383.284572 -383.275235 -383.274291 -383.319896  34.096 -1999.350351 -2012.155299 -2024.010199 -1858.530428
116249  gdb_116250                   CNC1CCNC1C#N       1.96877    1.537880    0.980710   4.6971   79.11 -0.2264  0.0329  0.2594  1255.6706  0.172814 -399.328532 -399.319249 -399.318305 -399.363111  33.916 -1878.331475 -1890.281129 -1901.543033 -1743.421432
116250  gdb_116251                   CNC1CCOC1C#N       2.12101    1.463460    1.018890   4.2700   75.29 -0.2342  0.0189  0.2531  1221.5578  0.160179 -419.208715 -419.199500 -419.198556 -419.243484  32.819 -1815.416167 -1826.519939 -1837.188847 -1687.362916
116251  gdb_116252                   CNC1COCC1C#N       1.95656    1.559110    0.974040   2.9995   75.43 -0.2303  0.0226  0.2528  1237.5395  0.160511 -419.207809 -419.198672 -419.197728 -419.242871  32.629 -1814.847644 -1826.000362 -1836.669270 -1686.978253
116252  gdb_116253                   COC1CCCC1C#C       2.12347    1.434470    1.044060   1.6177   83.86 -0.2452  0.0507  0.2959  1253.0246  0.181946 -387.059395 -387.049789 -387.048844 -387.094256  35.361 -2018.924866 -2031.561643 -2043.415915 -1878.174598
116253  gdb_116254                   COC1CCCC1C#N       2.14168    1.448760    1.050220   4.8482   78.72 -0.2631  0.0326  0.2956  1225.8094  0.171685 -403.168789 -403.159502 -403.158557 -403.203634  33.289 -1938.966414 -1950.914186 -1962.175462 -1804.583480
116254  gdb_116255                   COC1CCNC1C#N       2.12423    1.548220    1.107910   5.0641   74.90 -0.2435  0.0199  0.2634  1164.7331  0.160258 -419.204376 -419.195137 -419.194192 -419.239818  32.716 -1812.693406 -1823.782117 -1834.450398 -1685.062468
116255  gdb_116256                   COC1CCOC1C#C       2.11728    1.563700    1.112810   1.0767   76.47 -0.2506  0.0336  0.2843  1164.4994  0.158016 -422.978012 -422.968634 -422.967690 -423.013000  33.698 -1831.523068 -1842.525184 -1853.194092 -1703.967432
116256  gdb_116257                   COC1CCOC1C#N       2.14439    1.563420    1.114230   4.0679   71.53 -0.2697  0.0136  0.2833  1143.6563  0.147576 -439.084921 -439.075805 -439.074861 -439.120089  31.768 -1750.005257 -1760.282599 -1770.358511 -1628.939945
116257  gdb_116258                   COC1COCC1C#C       1.96817    1.617570    0.990780   1.7761   77.77 -0.2488  0.0505  0.2994  1222.8568  0.157899 -422.978426 -422.969085 -422.968141 -423.013127  33.726 -1831.782857 -1842.808190 -1853.477098 -1704.047125
116258  gdb_116259                   COC1COCC1C#N       1.96232    1.647050    0.999910   3.9873   72.70 -0.2682  0.0302  0.2984  1191.9762  0.147642 -439.086405 -439.077419 -439.076475 -439.120932  31.658 -1750.936480 -1761.295399 -1771.371311 -1629.468936
116259  gdb_116260                   COC1OCCC1C#C       2.17871    1.527230    1.020290   0.5184   77.59 -0.2542  0.0524  0.3066  1206.9878  0.158279 -422.993598 -422.984297 -422.983353 -423.028085  33.653 -1841.303424 -1852.353857 -1863.022765 -1713.433405
116260  gdb_116261                   COC1OCCC1C#N       2.17395    1.550360    1.030970   3.8232   72.45 -0.2764  0.0325  0.3089  1175.5777  0.148101 -439.101711 -439.092761 -439.091817 -439.136062  31.550 -1760.541133 -1770.922642 -1780.998554 -1638.963147
116261  gdb_116262                   OCC1CCCC1C#C       2.10953    1.355170    0.994460   0.7622   83.27 -0.2550  0.0485  0.3036  1275.6775  0.182541 -387.066935 -387.057333 -387.056388 -387.101730  35.698 -2023.656284 -2036.295570 -2048.149843 -1882.864600
116262  gdb_116263                   OCC1CCCC1C#N       2.06407    1.393070    0.985960   2.9142   78.25 -0.2732  0.0306  0.3038  1255.9070  0.172142 -403.176362 -403.167001 -403.166057 -403.212077  33.657 -1943.718540 -1955.619876 -1966.881780 -1809.881538
116263  gdb_116264                   OCC1CCNC1C#N       2.23102    1.540290    1.076360   4.2835   74.17 -0.2538  0.0138  0.2677  1152.9381  0.161351 -419.213345 -419.204452 -419.203508 -419.247940  32.729 -1818.321534 -1829.627364 -1840.296272 -1690.159096
116264  gdb_116265                   OCC1CCOC1C#C       2.17120    1.554700    1.077490   1.4745   75.87 -0.2627  0.0252  0.2879  1158.6618  0.159396 -422.986794 -422.977831 -422.976887 -423.020915  33.522 -1837.033853 -1848.296384 -1858.965292 -1708.934165
116265  gdb_116266                   OCC1CCOC1C#N       2.23774    1.565970    1.085630   3.4098   70.65 -0.2764  0.0073  0.2838  1129.5006  0.148547 -439.093761 -439.084908 -439.083964 -439.128990  31.862 -1755.552436 -1765.994814 -1776.070726 -1634.525403
116266  gdb_116267                   OCC1COCC1C#C       1.89112    1.559700    0.921350   2.0885   76.71 -0.2525  0.0468  0.2994  1258.2860  0.158912 -422.985601 -422.976398 -422.975454 -423.020188  33.918 -1836.285234 -1847.397164 -1858.066072 -1708.477966
116267  gdb_116268                   OCC1COCC1C#N       1.89244    1.581930    0.928270   1.9322   71.60 -0.2717  0.0269  0.2986  1228.5467  0.148677 -439.093535 -439.084688 -439.083743 -439.128008  31.825 -1755.410619 -1765.856762 -1775.932046 -1633.909189
116268  gdb_116269                   OCC1OCCC1C#C       2.09880    1.482400    0.959120   2.7682   76.88 -0.2478  0.0438  0.2916  1233.4810  0.159032 -422.992044 -422.982983 -422.982039 -423.026301  33.699 -1840.328275 -1851.529310 -1862.198218 -1712.313929
116269  gdb_116270                   OCC1OCCC1C#N       1.98294    1.555560    0.948990   4.4269   72.07 -0.2701  0.0232  0.2933  1220.2618  0.148734 -439.098867 -439.090096 -439.089152 -439.133812  31.692 -1758.756497 -1769.250330 -1779.326242 -1637.551251
116270  gdb_116271                   OCC1OCOC1C#C       2.24124    1.459410    1.029730   1.3228   69.28 -0.2571  0.0211  0.2782  1163.2253  0.134861 -458.912079 -458.903110 -458.902166 -458.946812  32.146 -1653.816285 -1663.297318 -1672.780234 -1539.215571
116271  gdb_116272                   OCC1OCOC1C#N       2.21154    1.517680    1.027390   2.6429   64.17 -0.2743 -0.0019  0.2724  1133.0969  0.124538 -475.016531 -475.007986 -475.007042 -475.051210  30.115 -1570.756683 -1579.614601 -1588.504521 -1462.499458
116272  gdb_116273                   CCC1CCCC1C=O       1.75410    1.478960    0.871590   2.8526   85.97 -0.2430 -0.0172  0.2258  1398.7140  0.205980 -388.322931 -388.313240 -388.312296 -388.358428  35.757 -2183.953458 -2198.314002 -2211.354894 -2030.231323
116273  gdb_116274                   CCC1CCCN1C=O       2.29050    1.239980    0.855480   4.2394   83.85 -0.2349  0.0299  0.2648  1399.8384  0.195484 -404.397791 -404.388415 -404.387470 -404.432496  34.554 -2082.324611 -2095.993639 -2108.440908 -1934.482863
116274  gdb_116275                   CCC1CCOC1C=O       2.38921    1.273200    1.013250   3.1912   78.30 -0.2361 -0.0256  0.2106  1275.0795  0.181873 -424.242310 -424.232796 -424.231852 -424.277417  34.138 -1997.029822 -2009.723702 -2021.578602 -1856.177897
116275  gdb_116276                   CCC1COCC1C=O       1.90768    1.459330    0.932060   2.3839   78.71 -0.2444 -0.0236  0.2208  1312.4736  0.181914 -424.241184 -424.231618 -424.230673 -424.276628  34.171 -1996.323247 -2008.984496 -2020.838769 -1855.682792
116276  gdb_116277                   CCC1OCCC1C=O       1.89790    1.481190    0.905840   2.3594   79.53 -0.2458 -0.0226  0.2232  1329.6560  0.182015 -424.247464 -424.237977 -424.237033 -424.282868  34.155 -2000.264004 -2012.974826 -2024.829726 -1859.598449
116277  gdb_116278                   CCC1OCOC1C=O       2.46707    1.330860    1.039650   3.1311   72.03 -0.2470 -0.0304  0.2166  1216.6186  0.157725 -460.168591 -460.159282 -460.158338 -460.203765  32.533 -1814.437253 -1825.482039 -1836.150947 -1686.742309
116278  gdb_116279                   COC1CCCC1C=O       2.00717    1.448920    0.972980   3.3547   79.30 -0.2395 -0.0139  0.2256  1281.3913  0.182050 -424.240488 -424.230901 -424.229956 -424.276465  34.115 -1995.886501 -2008.534572 -2020.388845 -1855.580509
116279  gdb_116280                   COC1CCOC1C=O       2.19527    1.545600    1.074500   4.3703   72.09 -0.2360 -0.0118  0.2242  1170.1344  0.158055 -460.157624 -460.148525 -460.147581 -460.192607  32.323 -1807.555362 -1818.731925 -1829.400833 -1679.740564
116280  gdb_116281                   COC1COCC1C=O       1.94904    1.573420    0.974970   2.8588   72.86 -0.2469 -0.0188  0.2281  1231.5461  0.158184 -460.156461 -460.147232 -460.146287 -460.192302  32.301 -1806.825569 -1817.920556 -1828.588836 -1679.549174
116281  gdb_116282                   COC1OCCC1C=O       2.19563    1.405780    0.979620   2.6543   72.65 -0.2483 -0.0222  0.2262  1237.8088  0.158458 -460.172965 -460.163652 -460.162708 -460.208326  32.411 -1817.181978 -1828.224254 -1838.893162 -1689.604378
116282  gdb_116283                   OCC1CCCC1C=O       1.76815    1.514990    0.883180   1.7303   78.98 -0.2467 -0.0216  0.2251  1331.4838  0.182517 -424.244098 -424.234630 -424.233686 -424.279395  34.486 -1998.151808 -2010.874553 -2022.729453 -1857.419110
116283  gdb_116284                   OCC1CCCN1C=O       1.82100    1.658960    0.926450   4.9425   76.77 -0.2317  0.0356  0.2673  1268.0928  0.171882 -440.319532 -440.310300 -440.309356 -440.354542  33.372 -1896.883151 -1908.864808 -1920.126712 -1762.347731
116284  gdb_116285                   OCC1CCOC1C=O       1.83262    1.579120    0.913940   3.4579   71.39 -0.2493 -0.0335  0.2159  1260.6390  0.158304 -460.164404 -460.155123 -460.154179 -460.199531  33.067 -1811.809873 -1822.872229 -1833.541137 -1684.085436
116285  gdb_116286                   OCC1COCC1C=O       1.91196    1.522880    0.947730   1.2652   71.85 -0.2477 -0.0267  0.2209  1240.0849  0.158723 -460.162383 -460.153165 -460.152220 -460.197496  32.740 -1810.541678 -1821.643567 -1832.311847 -1682.808456
116286  gdb_116287                   OCC1OCCC1C=O       1.92540    1.495580    0.910400   3.4458   72.28 -0.2524 -0.0297  0.2226  1269.3470  0.158953 -460.168837 -460.159728 -460.158784 -460.204214  32.584 -1814.591621 -1825.761908 -1836.430816 -1687.024061
116287  gdb_116288                   OCC1OCOC1C=O       1.92057    1.633860    0.948950   2.6480   64.67 -0.2595 -0.0417  0.2177  1193.6540  0.134638 -496.092237 -496.083328 -496.082384 -496.127117  31.149 -1630.191198 -1639.709255 -1649.192171 -1515.426705
116288  gdb_116289                    CCC1CCCC1CC       2.04651    1.167610    0.806640   0.0759   95.81 -0.2924  0.0801  0.3725  1574.2529  0.253368 -353.584994 -353.574578 -353.573634 -353.620919  39.485 -2484.390962 -2501.851400 -2517.264276 -2304.451501
116289  gdb_116290                    CCC1CCCC1CO       2.25109    1.125100    0.849960   1.2956   88.17 -0.2612  0.0767  0.3380  1483.8190  0.229850 -389.506850 -389.496535 -389.495590 -389.542531  38.309 -2299.021666 -2314.767749 -2328.994006 -2132.044031
116290  gdb_116291                    CCC1CCCC1OC       2.13424    1.243130    0.896570   1.0063   89.08 -0.2453  0.0769  0.3221  1448.3547  0.229187 -389.505157 -389.494737 -389.493793 -389.541788  37.942 -2297.959293 -2313.639488 -2327.866372 -2131.577792
116291  gdb_116292                    CCC1CCOC1CC       2.23421    1.171900    0.842110   1.2526   89.09 -0.2446  0.0816  0.3262  1500.9317  0.229432 -389.510604 -389.500364 -389.499420 -389.546566  37.876 -2301.377335 -2317.170481 -2331.397365 -2134.576030
116292  gdb_116293                    CCC1CCOC1CO       2.26579    1.179580    0.832580   2.6069   81.54 -0.2518  0.0795  0.3313  1446.3321  0.206628 -425.432916 -425.423164 -425.422220 -425.468364  36.217 -2116.294183 -2130.615821 -2143.656713 -1962.285276
116293  gdb_116294                    CCC1CCOC1OC       2.33515    1.238030    0.910660   0.6026   82.08 -0.2537  0.0847  0.3384  1392.0704  0.205710 -425.438786 -425.428763 -425.427819 -425.474158  36.211 -2119.977661 -2134.129244 -2147.170136 -1965.921064
116294  gdb_116295                    CCC1COCC1CC       2.11605    1.178440    0.809590   1.6113   88.35 -0.2462  0.0765  0.3227  1525.7487  0.229684 -389.504559 -389.494337 -389.493393 -389.541610  37.760 -2297.584043 -2313.388485 -2327.615369 -2131.466095
116295  gdb_116296                    CCC1COCC1CO       2.33823    1.147610    0.862370   2.1203   81.31 -0.2394  0.0760  0.3154  1427.2417  0.206013 -425.427129 -425.417083 -425.416139 -425.462569  36.585 -2112.662788 -2126.799938 -2139.840831 -1958.648862
116296  gdb_116297                    CCC1COCC1OC       2.15523    1.277220    0.896950   1.9205   82.25 -0.2394  0.0769  0.3163  1401.8168  0.205178 -425.423346 -425.413187 -425.412243 -425.459283  36.328 -2110.288922 -2124.355163 -2137.396055 -1956.586867
116297  gdb_116298                    CCC1OCCC1CO       2.35047    1.166670    0.865340   1.0215   81.82 -0.2444  0.0764  0.3209  1423.1448  0.205977 -425.432666 -425.422620 -425.421675 -425.468167  36.654 -2116.137306 -2130.274456 -2143.314720 -1962.161657
116298  gdb_116299                    CCC1OCCC1OC       2.18508    1.296360    0.883010   2.2271   82.79 -0.2425  0.0807  0.3232  1409.3643  0.205236 -425.427704 -425.417685 -425.416741 -425.463457  36.285 -2113.023606 -2127.177699 -2140.218591 -1959.206090
116299  gdb_116300                    CCC1OCOC1CC       2.45108    1.172240    0.867560   1.2020   82.18 -0.2496  0.0876  0.3372  1435.6177  0.205357 -425.439823 -425.429820 -425.428875 -425.475237  36.344 -2120.628387 -2134.792521 -2147.832785 -1966.598146
116300  gdb_116301                    CCC1OCOC1CO       2.54463    1.175070    0.880710   1.9487   74.58 -0.2516  0.0782  0.3298  1365.4357  0.182571 -461.362244 -461.352740 -461.351796 -461.396995  34.623 -1935.613634 -1948.313161 -1960.168061 -1794.282292
116301  gdb_116302                    COC1CCCC1CO       2.08504    1.283910    0.882380   1.4152   82.07 -0.2470  0.0810  0.3280  1396.7404  0.205734 -425.426325 -425.416214 -425.415270 -425.462301  36.700 -2112.158271 -2126.254633 -2139.295525 -1958.480689
116302  gdb_116303                    COC1CCCC1OC       2.16746    1.324150    0.945020   1.3547   82.56 -0.2393  0.0751  0.3144  1362.4786  0.205175 -425.416878 -425.406714 -425.405770 -425.452758  36.336 -2106.230193 -2120.293298 -2133.334190 -1952.492371
116303  gdb_116304                    COC1CCOC1CO       2.33349    1.291770    0.929820   3.6301   74.98 -0.2428  0.0710  0.3138  1312.1803  0.182305 -461.350769 -461.341188 -461.340244 -461.385922  34.719 -1928.412968 -1941.064177 -1952.919077 -1787.333885
116304  gdb_116305                    COC1CCOC1OC       2.37546    1.315330    0.959770   1.3639   75.60 -0.2509  0.0809  0.3317  1308.0073  0.181559 -461.348755 -461.338887 -461.337942 -461.384289  34.613 -1927.149165 -1939.620279 -1951.474551 -1786.309163
116305  gdb_116306                    COC1COCC1CO       2.16377    1.298030    0.897820   2.8182   75.10 -0.2406  0.0764  0.3171  1341.0595  0.181828 -461.344239 -461.334312 -461.333368 -461.380148  35.027 -1924.315334 -1936.749425 -1948.604325 -1783.710648
116306  gdb_116307                    COC1COCC1OC       2.16689    1.368210    0.942260   1.5068   75.85 -0.2424  0.0735  0.3160  1319.2413  0.181101 -461.332462 -461.322543 -461.321599 -461.368074  34.729 -1916.925161 -1929.364272 -1941.219172 -1776.134104
116307  gdb_116308                    COC1OCCC1CO       2.36022    1.252820    0.915610   1.1896   75.01 -0.2560  0.0785  0.3345  1328.2791  0.182294 -461.359750 -461.349952 -461.349007 -461.394927  34.944 -1934.048626 -1946.563666 -1958.417938 -1792.984603
116308  gdb_116309                    OCC1CCCC1CO       2.15871    1.171630    0.828370   2.3310   81.46 -0.2621  0.0760  0.3381  1436.1867  0.206426 -425.427782 -425.417778 -425.416834 -425.463296  36.984 -2113.072552 -2127.236057 -2140.276949 -1959.105061
116309  gdb_116310                    OCC1CCOC1CO       2.39741    1.172050    0.870560   2.0140   74.32 -0.2537  0.0720  0.3257  1358.2314  0.183102 -461.354807 -461.345187 -461.344243 -461.389956  35.016 -1930.946849 -1943.573586 -1955.428486 -1789.865256
116310  gdb_116311                    OCC1COCC1CO       2.21801    1.193190    0.832170   3.8223   74.30 -0.2425  0.0692  0.3117  1386.3388  0.182719 -461.346981 -461.337233 -461.336289 -461.382466  35.230 -1926.035964 -1938.582379 -1950.437279 -1785.165214
116311  gdb_116312                    OCC1OCOC1CO       2.57453    1.179370    0.880460   1.4518   67.23 -0.2584  0.0774  0.3358  1306.2808  0.159381 -497.283069 -497.273904 -497.272959 -497.317627  33.149 -1749.597376 -1760.731896 -1771.400176 -1621.259863
116312  gdb_116313                  CCC1CCCC2CC12       2.75804    1.200320    0.931490   0.1519   91.98 -0.2578  0.0804  0.3382  1381.5450  0.231557 -352.369416 -352.360357 -352.359413 -352.403059  35.981 -2349.456447 -2365.991309 -2380.218193 -2181.455972
116313  gdb_116314                  CCC1CCCC2OC12       2.90846    1.214740    0.951070   1.6780   85.07 -0.2560  0.0840  0.3400  1328.8006  0.207538 -388.300458 -388.291642 -388.290698 -388.333977  34.323 -2169.851448 -2184.761062 -2197.801954 -2014.888101
116314  gdb_116315                  CCC1CCOC2CC12       2.89812    1.214890    0.950540   1.4462   85.23 -0.2370  0.0820  0.3190  1322.0887  0.207256 -388.286846 -388.278020 -388.277076 -388.320337  34.552 -2161.309796 -2176.213135 -2189.254027 -2006.328878
116315  gdb_116316                  CCC1COCC2CC12       2.81223    1.242990    0.958130   1.2900   84.84 -0.2424  0.0772  0.3197  1317.6182  0.207768 -388.285711 -388.276931 -388.275987 -388.319169  34.303 -2160.597573 -2175.529777 -2188.570669 -2005.595948
116316  gdb_116317                  CCC1COCC2CN12       2.93534    1.298240    1.014920   1.2906   81.72 -0.2171  0.0776  0.2947  1250.2007  0.195671 -404.320719 -404.312045 -404.311101 -404.354062  33.529 -2033.961237 -2048.070777 -2060.518673 -1885.264822
116317  gdb_116318                  CCC1COCC2NC12       2.90557    1.253260    0.971200   1.9800   81.74 -0.2390  0.0683  0.3073  1287.8806  0.196486 -404.330745 -404.322109 -404.321164 -404.364098  33.459 -2040.252642 -2054.386027 -2066.833296 -1891.562502
116318  gdb_116319                  CCC1COCC2OC12       2.97014    1.257230    0.978740   1.0779   78.03 -0.2493  0.0821  0.3314  1265.4245  0.183595 -424.215288 -424.206722 -424.205777 -424.248647  32.734 -1980.073274 -1993.362032 -2005.216305 -1838.124463
116319  gdb_116320                  CCC1OCCC2CC12       2.90477    1.276380    0.990880   1.2121   85.46 -0.2437  0.0819  0.3256  1292.9689  0.207573 -388.293826 -388.285040 -388.284096 -388.327223  34.371 -2165.689809 -2180.618248 -2193.659140 -2010.649905
116320  gdb_116321                  CCC1OCCC2NC12       2.93427    1.296740    1.000790   2.4375   82.39 -0.2394  0.0704  0.3097  1266.1432  0.196175 -404.335670 -404.327041 -404.326097 -404.368943  33.522 -2043.343124 -2057.480902 -2069.928798 -1894.602783
116321  gdb_116322                  CCC1OCCC2OC12       2.98948    1.303590    1.009240   2.1974   78.60 -0.2538  0.0838  0.3376  1243.0064  0.183330 -424.220216 -424.211664 -424.210719 -424.253478  32.781 -1983.165638 -1996.463182 -2008.317454 -1841.155959
116322  gdb_116323                  CCC1OCCN2CC12       3.01790    1.282060    1.003820   0.4866   82.19 -0.2184  0.0877  0.3061  1261.9790  0.195730 -404.326159 -404.317501 -404.316557 -404.359499  33.458 -2037.374886 -2051.494466 -2063.942362 -1888.676588
116323  gdb_116324                  CCC1OCOC2CC12       3.05864    1.288520    1.009800   1.7668   78.28 -0.2480  0.0834  0.3314  1237.3361  0.183595 -424.216713 -424.208241 -424.207296 -424.249849  32.752 -1980.967474 -1994.315218 -2006.169491 -1838.878729
116324  gdb_116325                  COC1CCCC2CC12       2.83997    1.266590    0.975790   1.1287   85.64 -0.2421  0.0784  0.3205  1298.7346  0.207700 -388.285277 -388.276442 -388.275498 -388.318848  34.318 -2160.325234 -2175.222925 -2188.263818 -2005.394517
116325  gdb_116326                  COC1CCCC2NC12       2.95197    1.264740    0.983690   1.6489   82.42 -0.2371  0.0734  0.3105  1274.9528  0.196400 -404.329432 -404.320761 -404.319817 -404.362853  33.439 -2039.428723 -2053.540145 -2065.988041 -1890.781253
116326  gdb_116327                  COC1CCCC2OC12       3.01688    1.267330    0.990370   2.6705   78.61 -0.2505  0.0785  0.3290  1253.7226  0.183559 -424.214007 -424.205417 -424.204473 -424.247413  32.696 -1979.269435 -1992.543133 -2004.398033 -1837.350117
116327  gdb_116328                  COC1CCCN2CC12       2.93989    1.280850    0.992510   1.9394   82.39 -0.2178  0.0792  0.2970  1264.0113  0.195761 -404.317479 -404.308751 -404.307807 -404.351030  33.465 -2031.928108 -2046.003762 -2058.451658 -1883.362214
116328  gdb_116329                  COC1CCOC2CC12       2.98772    1.284870    0.997310   1.7352   78.91 -0.2409  0.0802  0.3210  1238.9006  0.183414 -424.201982 -424.193402 -424.192457 -424.235340  32.861 -1971.723639 -1985.003612 -1996.857885 -1829.774201
116329  gdb_116330                  COC1COCC2CC12       2.90000    1.309500    1.002760   0.4357   78.47 -0.2357  0.0753  0.3110  1237.6949  0.183833 -424.200244 -424.191634 -424.190690 -424.233762  32.701 -1970.633029 -1983.894176 -1995.749076 -1828.783992
116330  gdb_116331                  COC1COCC2NC12       3.02383    1.304950    1.010150   1.6104   75.36 -0.2358  0.0681  0.3039  1215.0489  0.172429 -440.243592 -440.235124 -440.234180 -440.276977  31.895 -1849.230117 -1861.691191 -1872.953095 -1713.674996
116331  gdb_116332                  COC1COCC2OC12       3.09323    1.306560    1.016770   1.6767   71.61 -0.2447  0.0750  0.3197  1194.4329  0.159493 -460.127328 -460.118922 -460.117978 -460.160740  31.184 -1788.544350 -1800.155776 -1810.824684 -1659.743735
116332  gdb_116333                  COC1OCCC2CC12       2.40939    1.620890    1.242900   0.4682   78.02 -0.2498  0.0823  0.3321  1107.7609  0.183903 -424.210144 -424.201602 -424.200657 -424.243307  32.719 -1976.845368 -1990.149186 -2002.003459 -1834.773565
116333  gdb_116334                  COC1OCCC2NC12       2.46685    1.609130    1.241520   1.4367   74.75 -0.2412  0.0694  0.3106  1091.4264  0.172385 -440.246639 -440.238203 -440.237259 -440.279812  31.886 -1851.142137 -1863.623291 -1874.885195 -1715.453984
116334  gdb_116335                  COC1OCCC2OC12       2.48263    1.623590    1.252680   1.6463   70.71 -0.2579  0.0750  0.3329  1069.4389  0.159545 -460.129830 -460.121447 -460.120502 -460.163066  31.174 -1790.114377 -1801.740236 -1812.408517 -1661.203321
116335  gdb_116336                  COC1OCCN2CC12       2.51803    1.617730    1.255040   1.0977   74.94 -0.2304  0.0878  0.3182  1080.6287  0.172181 -440.244457 -440.236112 -440.235168 -440.277393  31.725 -1849.772913 -1862.311170 -1873.573074 -1713.936039
116336  gdb_116337                  OCC1CCCC2CC12       2.78853    1.219550    0.941840   1.1663   84.72 -0.2588  0.0786  0.3375  1313.5657  0.208208 -388.291411 -388.282603 -388.281659 -388.324769  34.674 -2164.174375 -2179.089008 -2192.129900 -2009.109998
116337  gdb_116338                  OCC1CCCC2CN12       2.67373    1.400530    1.107980   1.1817   81.09 -0.2218  0.0772  0.2989  1181.8034  0.196586 -404.327028 -404.318468 -404.317524 -404.360091  33.695 -2037.920191 -2052.101267 -2064.549163 -1889.048074
116338  gdb_116339                  OCC1CCCC2OC12       2.94184    1.232220    0.960250   0.7878   77.84 -0.2586  0.0765  0.3351  1262.6938  0.184100 -424.222105 -424.213515 -424.212571 -424.255404  33.051 -1984.351003 -1997.624701 -2009.479601 -1842.364541
116339  gdb_116340                  OCC1CCCN2CC12       2.89311    1.229030    0.955830   1.8514   81.54 -0.2152  0.0758  0.2910  1279.9067  0.196291 -404.324447 -404.315751 -404.314807 -404.357785  33.798 -2036.300590 -2050.396325 -2062.844221 -1887.601038
116340  gdb_116341                  OCC1CCOC2CC12       2.93451    1.233700    0.961130   1.9799   78.02 -0.2374  0.0756  0.3129  1254.6439  0.183869 -424.208673 -424.200086 -424.199142 -424.241910  33.260 -1975.922302 -1989.197882 -2001.052782 -1833.896935
116341  gdb_116342                  OCC1COCC2CC12       2.84014    1.267690    0.971320   2.5517   77.63 -0.2417  0.0735  0.3152  1248.4753  0.184414 -424.207514 -424.199001 -424.198057 -424.240658  32.975 -1975.195019 -1988.517035 -2000.371935 -1833.111294
116342  gdb_116343                  OCC1COCC2CN12       2.72870    1.444050    1.140330   1.3086   74.04 -0.2214  0.0686  0.2900  1122.3162  0.172594 -440.241372 -440.233046 -440.232102 -440.274305  32.110 -1847.837047 -1860.387227 -1871.649131 -1711.998292
116343  gdb_116344                  OCC1COCC2NC12       2.93209    1.277160    0.983540   2.9099   74.52 -0.2391  0.0673  0.3063  1220.0668  0.173059 -440.252293 -440.243891 -440.242947 -440.285419  32.168 -1854.690073 -1867.192563 -1878.454467 -1718.972427
116344  gdb_116345                  OCC1COCC2OC12       2.99921    1.281250    0.991290   1.5476   70.84 -0.2487  0.0683  0.3170  1197.7099  0.160147 -460.136737 -460.128411 -460.127467 -460.169854  31.443 -1794.448582 -1806.110209 -1816.779117 -1665.462852
116345  gdb_116346                  OCC1OCCC2CC12       2.92535    1.301110    1.004150   2.6272   77.87 -0.2509  0.0761  0.3270  1224.0301  0.184776 -424.216902 -424.208600 -424.207656 -424.249762  32.677 -1981.086074 -1994.540494 -2006.395394 -1838.824136
116346  gdb_116347                  OCC1OCCC2NC12       2.95740    1.320410    1.013870   3.4759   74.77 -0.2403  0.0653  0.3056  1198.1235  0.173323 -440.258620 -440.250445 -440.249501 -440.291416  31.872 -1858.660323 -1871.305257 -1882.567161 -1722.735598
116347  gdb_116348                  OCC1OCCC2OC12       3.01506    1.326540    1.021960   3.1700   71.04 -0.2572  0.0782  0.3355  1175.6823  0.160441 -460.142662 -460.134558 -460.133613 -460.175455  31.143 -1798.166573 -1809.967507 -1820.635787 -1668.977530
116348  gdb_116349                  OCC1OCCN2CC12       3.04294    1.304480    1.016130   1.4252   74.68 -0.2264  0.0796  0.3060  1194.2480  0.172866 -440.248531 -440.240336 -440.239391 -440.281378  31.797 -1852.329384 -1864.961768 -1876.223045 -1716.436663
116349  gdb_116350                  OCC1OCOC2CC12       3.08165    1.311020    1.022300   1.7405   70.80 -0.2549  0.0797  0.3345  1170.0987  0.160667 -460.139144 -460.131110 -460.130166 -460.171830  31.134 -1795.958996 -1807.803856 -1818.472764 -1666.702810
116350  gdb_116351                   CC1=CCCCC1CO       2.60108    1.247140    0.901660   1.4483   88.67 -0.2223  0.0363  0.2586  1354.7196  0.206674 -388.311460 -388.301937 -388.300993 -388.345605  36.471 -2176.755302 -2191.221267 -2204.262159 -2022.184776
116351  gdb_116352                   CC1=CCCOC1CO       2.17525    1.472880    0.942560   2.5112   81.53 -0.2387  0.0199  0.2586  1281.2063  0.183060 -424.235926 -424.226841 -424.225897 -424.269665  34.623 -1993.023805 -2005.986886 -2017.841786 -1851.313447
116352  gdb_116353                   CC1=CCOCC1CO       2.19053    1.412050    0.907550   2.6924   81.38 -0.2340  0.0254  0.2594  1306.9379  0.182742 -424.227744 -424.218488 -424.217544 -424.261665  34.883 -1987.889526 -2000.745303 -2012.600203 -1846.293375
116353  gdb_116354                   CCC1CCCC=C1C       2.14879    1.333530    0.881030   0.2150   95.71 -0.2245  0.0341  0.2586  1431.0871  0.230232 -352.389695 -352.379993 -352.379049 -352.423994  37.698 -2362.181702 -2378.313076 -2392.539960 -2194.592873
116354  gdb_116355                   CCC1COCC=C1C       2.17728    1.379220    0.896330   1.4321   88.57 -0.2322  0.0273  0.2595  1372.9002  0.206145 -388.305996 -388.296491 -388.295547 -388.340219  36.180 -2173.326593 -2187.803853 -2200.844745 -2018.805012
116355  gdb_116356                   CCC1OCCC=C1C       2.17387    1.436100    0.930450   1.0706   89.17 -0.2329  0.0272  0.2601  1347.5816  0.205879 -388.312288 -388.302733 -388.301789 -388.346537  36.322 -2177.274880 -2191.720765 -2204.761657 -2022.769614
116356  gdb_116357                   COC1CCCC=C1C       2.30816    1.380390    0.917250   1.1390   89.18 -0.2278  0.0282  0.2560  1350.3226  0.205981 -388.307439 -388.297807 -388.296863 -388.341960  36.217 -2174.232089 -2188.629655 -2201.670547 -2019.897505
116357  gdb_116358                   COC1COCC=C1C       2.35122    1.416730    0.933120   0.6670   82.07 -0.2346  0.0212  0.2558  1294.6531  0.181877 -424.222037 -424.212555 -424.211611 -424.256619  34.741 -1984.308332 -1997.022292 -2008.877192 -1843.126965
116358  gdb_116359                   COC1OCCC=C1C       2.29408    1.508010    0.968690   1.2627   82.39 -0.2390  0.0210  0.2601  1268.7213  0.182053 -424.233027 -424.223677 -424.222733 -424.267198  34.601 -1991.204656 -2004.001447 -2015.856347 -1849.765383
116359  gdb_116360                   COC1OCCN=C1N       2.46016    1.522490    0.994930   1.7317   75.00 -0.2224  0.0252  0.2476  1200.6364  0.160396 -456.346083 -456.337264 -456.336320 -456.379646  33.013 -1764.939971 -1776.291609 -1786.960517 -1635.873920
116360  gdb_116361                   CCC1CC=CCCO1       2.99478    1.138890    0.878220   0.8175   88.06 -0.2314  0.0213  0.2527  1399.6788  0.206570 -388.303353 -388.294018 -388.293074 -388.337627  35.523 -2171.668087 -2186.252024 -2199.292916 -2017.178509
116361  gdb_116362                   CCC1CCCC=CC1       2.86956    1.059170    0.832390   0.3090   94.52 -0.2326  0.0242  0.2568  1494.7816  0.230729 -352.378387 -352.368811 -352.367866 -352.412847  37.012 -2355.085830 -2371.296270 -2385.522527 -2187.598030
116362  gdb_116363                   CCC1CCCN=CO1       3.06201    1.145800    0.885500   2.2786   84.37 -0.2385  0.0207  0.2591  1373.8181  0.195270 -404.367066 -404.357853 -404.356908 -404.401453  34.459 -2063.044397 -2076.815709 -2089.262978 -1915.003101
116363  gdb_116364                   CCC1CCOC=NC1       3.11634    1.071990    0.848930   2.3216   83.95 -0.2359  0.0228  0.2588  1410.6983  0.195531 -404.360584 -404.351306 -404.350361 -404.395323  34.376 -2058.976883 -2072.707408 -2085.154676 -1911.156471
116364  gdb_116365                   CCC1CN=COCO1       3.25657    1.165310    0.904340   1.6880   76.79 -0.2434  0.0162  0.2595  1307.9255  0.171755 -440.292588 -440.283733 -440.282789 -440.326536  32.660 -1879.975548 -1892.193776 -1903.455680 -1744.773714
116365  gdb_116366                   CCC1COCC=CC1       2.94716    1.092150    0.846230   1.2271   88.22 -0.2390  0.0251  0.2641  1438.5903  0.206758 -388.294562 -388.285229 -388.284285 -388.328951  35.357 -2166.151655 -2180.736847 -2193.777739 -2011.734241
116366  gdb_116367                   CCC1OCCN=CO1       3.22191    1.200470    0.925200   1.5593   77.48 -0.2441  0.0152  0.2593  1297.5491  0.171538 -440.296286 -440.287476 -440.286532 -440.330125  32.707 -1882.296077 -1894.542542 -1905.804446 -1747.025844
116367  gdb_116368                   COC1CC=CCCO1       3.08064    1.199290    0.914600   1.5076   81.31 -0.2380  0.0191  0.2571  1315.3303  0.182947 -424.225242 -424.216217 -424.215273 -424.259253  33.697 -1986.319499 -1999.320230 -2011.175130 -1844.779824
116368  gdb_116369                   COC1CCCC=CC1       2.95230    1.109840    0.869010   0.8363   87.90 -0.2329  0.0200  0.2529  1406.6752  0.206850 -388.295940 -388.286611 -388.285667 -388.330236  35.356 -2167.016363 -2181.604064 -2194.644957 -2012.540590
116369  gdb_116370                   COC1CCCN=CO1       3.17411    1.214680    0.975560   2.0527   77.57 -0.2425  0.0239  0.2664  1259.0737  0.171523 -440.285294 -440.276303 -440.275358 -440.319846  32.758 -1875.398498 -1887.531384 -1898.792661 -1740.575679
116370  gdb_116371                   COC1CCOC=NC1       3.20000    1.124010    0.888420   1.8854   77.22 -0.2343  0.0169  0.2511  1323.1877  0.171558 -440.276439 -440.267396 -440.266452 -440.310909  32.780 -1869.841906 -1881.942162 -1893.204066 -1734.967631
116371  gdb_116372                   COC1COCC=CC1       3.04161    1.141530    0.882180   0.2732   81.46 -0.2391  0.0214  0.2605  1353.6572  0.182816 -424.210797 -424.201672 -424.200728 -424.245096  33.766 -1977.255131 -1990.193112 -2002.048012 -1835.896179
116372  gdb_116373                   OCC1CC=CCCO1       3.03147    1.161250    0.886980   2.2944   80.59 -0.2392  0.0144  0.2536  1328.7468  0.183784 -424.227018 -424.218194 -424.217250 -424.260676  33.767 -1987.433955 -2000.560815 -2012.415715 -1845.672769
116373  gdb_116374                   OCC1CCCC=CC1       2.90269    1.081830    0.841210   1.5788   87.37 -0.2313  0.0260  0.2572  1421.7250  0.207306 -388.301146 -388.291809 -388.290864 -388.335289  35.734 -2170.283175 -2184.865856 -2197.906121 -2015.711393
116374  gdb_116375                   OCC1CCCN=CO1       3.10031    1.163710    0.892290   1.8871   76.91 -0.2472  0.0116  0.2588  1305.8583  0.172289 -440.289841 -440.281081 -440.280137 -440.323721  32.832 -1878.251781 -1890.529622 -1901.791526 -1743.007276
116375  gdb_116376                   OCC1CCOC=NC1       3.15523    1.094510    0.859740   3.3638   76.87 -0.2340  0.0232  0.2573  1337.1382  0.172064 -440.282450 -440.273433 -440.272489 -440.316709  33.105 -1873.613862 -1885.730433 -1896.992337 -1738.607183
116376  gdb_116377                   OCC1CN=COCO1       3.30389    1.183130    0.911630   0.9021   69.38 -0.2492  0.0082  0.2574  1240.5170  0.148838 -476.214394 -476.205997 -476.205053 -476.247799  31.013 -1694.574877 -1705.302771 -1715.378683 -1572.147243
116377  gdb_116378                   OCC1COCC=CC1       2.98040    1.117470    0.855410   2.5104   81.06 -0.2392  0.0242  0.2635  1365.9177  0.183267 -424.216516 -424.207389 -424.206445 -424.250696  34.106 -1980.843855 -1993.780581 -2005.635481 -1839.410229
116378  gdb_116379                   OCC1OCCN=CO1       3.05506    1.277840    1.021110   1.7378   70.08 -0.2512  0.0087  0.2598  1180.1190  0.148364 -476.215150 -476.206718 -476.205774 -476.248662  31.109 -1695.049274 -1705.755205 -1715.831117 -1572.688784
116379  gdb_116380                   CCC1CCCCC1=O       2.68053    1.226430    0.935170   2.7961   85.73 -0.2336 -0.0103  0.2233  1350.8571  0.206968 -388.342973 -388.333708 -388.332763 -388.377016  35.424 -2196.529994 -2211.157856 -2224.198120 -2041.895461
116380  gdb_116381                   CCC1CCCNC1=O       2.39741    1.314760    0.897250   3.6075   82.96 -0.2350  0.0318  0.2668  1349.4000  0.196432 -404.409568 -404.400387 -404.399443 -404.443903  34.642 -2089.714784 -2103.506177 -2115.954073 -1941.640858
116381  gdb_116382                   CCC1CCCOC1=N       2.71134    1.270340    0.937340   2.9325   83.84 -0.2554  0.0196  0.2751  1319.2601  0.195873 -404.378988 -404.369941 -404.368997 -404.412882  34.487 -2070.525559 -2084.401038 -2096.848934 -1922.174901
116382  gdb_116383                   CCC1CCCOC1=O       2.75665    1.276990    0.932870   4.1762   79.05 -0.2566  0.0101  0.2668  1302.9366  0.183575 -424.280603 -424.271603 -424.270658 -424.314772  33.642 -2021.059024 -2034.075444 -2045.929716 -1879.618496
116383  gdb_116384                   CCC1CCNCC1=O       2.75278    1.235790    0.931720   3.1647   82.57 -0.2224 -0.0131  0.2093  1326.4057  0.195611 -404.377122 -404.367976 -404.367032 -404.411073  34.732 -2069.354627 -2083.167983 -2095.615879 -1921.039737
116384  gdb_116385                   CCC1CCOCC1=O       2.80155    1.233130    0.929970   2.7321   78.87 -0.2316 -0.0223  0.2092  1307.2467  0.182835 -424.254782 -424.245723 -424.244778 -424.288778  33.925 -2004.856114 -2017.835511 -2029.689783 -1863.307027
116385  gdb_116386                   CCC1COCCC1=O       2.76265    1.251250    0.946970   1.4572   78.88 -0.2417 -0.0181  0.2235  1294.9892  0.183144 -424.259205 -424.250204 -424.249260 -424.293085  33.802 -2007.631587 -2020.647378 -2032.502279 -1866.009708
116386  gdb_116387                   CCC1COCOC1=N       2.79819    1.297040    0.951240   1.6693   76.30 -0.2649  0.0106  0.2755  1262.8273  0.172257 -440.301391 -440.292654 -440.291710 -440.335067  32.726 -1885.499510 -1897.791784 -1909.053688 -1750.126994
116387  gdb_116388                   CCC1COCOC1=O       2.45357    1.470040    1.081100   3.2295   71.51 -0.2644  0.0030  0.2674  1165.1127  0.159944 -460.202040 -460.193339 -460.192395 -460.235944  31.812 -1835.426802 -1846.853113 -1857.522021 -1706.934922
116388  gdb_116389                   CCC1NCCNC1=O       2.42923    1.367280    0.924560   3.6426   80.14 -0.2278  0.0321  0.2599  1303.0500  0.185080 -420.448112 -420.439109 -420.438165 -420.482163  33.974 -1965.297320 -1978.311229 -1990.166129 -1823.422555
116389  gdb_116390                   CCC1NCCOC1=N       2.47511    1.370480    0.927740   3.0464   80.92 -0.2332  0.0236  0.2568  1297.8926  0.184501 -420.417261 -420.408293 -420.407349 -420.451342  33.815 -1945.938039 -1958.973911 -1970.828811 -1804.082100
116390  gdb_116391                   CCC1NCCOC1=O       2.46766    1.378680    0.936530   4.3641   76.06 -0.2398  0.0128  0.2526  1275.5829  0.172207 -440.319414 -440.310546 -440.309602 -440.353508  32.950 -1896.809105 -1909.019175 -1920.281079 -1761.698887
116391  gdb_116392                   CCC1OCCCC1=O       2.42228    1.368140    0.930560   2.6791   79.28 -0.2296 -0.0198  0.2098  1304.3053  0.182557 -424.259923 -424.250809 -424.249864 -424.294130  34.069 -2008.082138 -2021.027021 -2032.881294 -1866.665455
116392  gdb_116393                   CCC1OCCNC1=O       2.42350    1.413020    0.948200   3.4070   76.43 -0.2347  0.0268  0.2615  1266.3793  0.172161 -440.328661 -440.319712 -440.318768 -440.362703  33.260 -1902.611681 -1914.770922 -1926.032826 -1767.468832
116393  gdb_116394                   CCC1OCCOC1=N       2.48007    1.412230    0.948290   2.6495   77.35 -0.2540  0.0177  0.2717  1263.5534  0.171604 -440.297795 -440.288900 -440.287956 -440.331868  33.068 -1883.242988 -1895.436115 -1906.698019 -1748.119592
116394  gdb_116395                   CCC1OCCOC1=O       2.46349    1.421750    0.962210   3.4747   72.42 -0.2518  0.0066  0.2584  1238.8226  0.159340 -460.199599 -460.190807 -460.189863 -460.233654  32.190 -1833.895053 -1845.264261 -1855.933169 -1705.497926
116395  gdb_116396                   CCC1OCOCC1=O       2.50332    1.378210    0.937010   1.8828   71.88 -0.2374 -0.0324  0.2051  1256.5836  0.158675 -460.178759 -460.169895 -460.168951 -460.212950  32.393 -1820.817765 -1832.141792 -1842.810700 -1692.505980
116396  gdb_116397                   CCN1CCCCC1=O       2.52579    1.358180    0.977120   3.6415   83.24 -0.2297  0.0362  0.2659  1287.1319  0.196211 -404.407083 -404.397885 -404.396941 -404.441753  34.300 -2088.155424 -2101.936149 -2114.384045 -1940.291713
116397  gdb_116398                   CCN1CCCNC1=O       2.54312    1.396410    0.991500   3.9298   80.13 -0.2241  0.0626  0.2867  1253.6748  0.185026 -420.465947 -420.456727 -420.455783 -420.500696  33.922 -1976.488943 -1989.366682 -2001.221582 -1835.052179
116398  gdb_116399                   CCN1CCCOC1=O       2.63569    1.424690    1.023210   4.9457   76.02 -0.2373  0.0572  0.2945  1210.3297  0.172574 -440.340284 -440.331396 -440.330452 -440.374471  32.556 -1909.905218 -1922.102738 -1933.364642 -1774.853358
116399  gdb_116400                   CCN1CCNCC1=O       2.57502    1.360780    0.983030   3.5749   79.45 -0.2133  0.0334  0.2467  1258.9750  0.184968 -420.442865 -420.433765 -420.432821 -420.477475  33.683 -1962.004780 -1974.957821 -1986.812721 -1820.480793
116400  gdb_116401                   CCN1CCOCC1=O       2.61558    1.367700    0.989040   3.4890   76.24 -0.2332  0.0293  0.2625  1235.5786  0.172156 -440.321537 -440.312582 -440.311638 -440.355965  32.781 -1898.141306 -1910.296783 -1921.558687 -1763.240677
116401  gdb_116402                   CNC1CCCOC1=O       2.77663    1.331340    0.954750   4.6688   76.07 -0.2232  0.0097  0.2329  1256.8962  0.172286 -440.314186 -440.305320 -440.304376 -440.348143  32.958 -1893.528488 -1905.739813 -1917.001717 -1758.332301
116402  gdb_116403                   CNC1COCOC1=N       2.24992    1.563220    1.216180   2.4545   73.06 -0.2378  0.0203  0.2581  1109.3174  0.161148 -456.335260 -456.326548 -456.325604 -456.369030  31.964 -1758.148441 -1769.567222 -1780.236130 -1629.212284
116403  gdb_116404                   CNC1COCOC1=O       2.26027    1.559540    1.070600   4.0735   68.59 -0.2301  0.0015  0.2316  1152.4219  0.148572 -476.233588 -476.224959 -476.224015 -476.267423  31.211 -1706.619285 -1717.201596 -1727.277508 -1584.461480
116404  gdb_116405                   COC1CCCCC1=O       2.72634    1.302560    0.967010   2.9275   79.29 -0.2275 -0.0146  0.2129  1274.1353  0.182966 -424.255798 -424.246768 -424.245824 -424.289639  33.835 -2005.493664 -2018.491258 -2030.346158 -1863.847312
116405  gdb_116406                   COC1CCCNC1=O       2.77305    1.339470    0.957100   3.5407   76.70 -0.2270  0.0232  0.2502  1252.0216  0.172483 -440.322203 -440.313285 -440.312341 -440.356177  33.054 -1898.559227 -1910.737922 -1921.999826 -1763.373709
116406  gdb_116407                   COC1CCCOC1=N       2.13270    1.597480    1.245970   2.1501   76.69 -0.2548  0.0201  0.2749  1123.8554  0.172245 -440.293423 -440.284475 -440.283531 -440.327522  32.856 -1880.499518 -1892.659388 -1903.921292 -1745.392438
116407  gdb_116408                   COC1CCCOC1=O       2.78740    1.361710    0.971110   3.8381   72.58 -0.2444  0.0039  0.2483  1224.0038  0.159558 -460.193250 -460.184472 -460.183528 -460.227167  32.110 -1829.910998 -1841.288991 -1851.957899 -1701.427275
116408  gdb_116409                   COC1CCNCC1=O       2.79533    1.313930    0.966780   3.4337   76.13 -0.2218 -0.0174  0.2044  1248.3438  0.171585 -440.289610 -440.280693 -440.279749 -440.323352  33.158 -1878.106827 -1890.286149 -1901.548053 -1742.775726
116409  gdb_116410                   COC1CCOCC1=O       2.84600    1.310580    0.965740   2.8374   72.44 -0.2292 -0.0268  0.2024  1229.0673  0.158819 -460.167021 -460.158192 -460.157248 -460.200795  32.348 -1813.452064 -1824.798055 -1835.466963 -1684.878608
116410  gdb_116411                   COC1COCCC1=O       2.80513    1.332570    0.980550   1.6856   72.45 -0.2345 -0.0223  0.2122  1218.9135  0.159064 -460.170606 -460.161806 -460.160862 -460.204335  32.270 -1815.701684 -1827.065872 -1837.734780 -1687.099990
116411  gdb_116412                   COC1COCOC1=N       2.25444    1.611960    1.243200   1.4579   69.51 -0.2646  0.0099  0.2745  1077.3761  0.148380 -476.214143 -476.205529 -476.204585 -476.247864  31.142 -1694.417372 -1705.009096 -1715.085008 -1572.188031
116412  gdb_116413                   COC1COCOC1=O       2.86947    1.393520    0.990160   2.5252   65.17 -0.2531 -0.0050  0.2481  1167.1955  0.135891 -496.113862 -496.105366 -496.104422 -496.147588  30.385 -1643.761081 -1653.538298 -1663.021214 -1528.272442
116413  gdb_116414                   COC1OCCCC1=O       2.11064    1.659110    1.146730   2.9136   71.61 -0.2361 -0.0232  0.2128  1134.2067  0.158887 -460.175413 -460.166370 -460.165426 -460.209859  32.482 -1818.718120 -1829.929823 -1840.598731 -1690.566349
116414  gdb_116415                   COC1OCCNC1=N       2.13072    1.678410    1.186150   3.5020   74.18 -0.2278  0.0308  0.2586  1117.9560  0.160345 -456.338886 -456.329840 -456.328896 -456.373021  32.874 -1760.423789 -1771.632982 -1782.301890 -1631.716673
116415  gdb_116416                   COC1OCCNC1=O       2.13643    1.665960    1.183910   3.9050   69.01 -0.2418  0.0201  0.2620  1102.8240  0.148284 -476.242946 -476.234072 -476.233128 -476.276934  31.866 -1712.491514 -1722.920086 -1732.995998 -1590.429718
116416  gdb_116417                   COC1OCCOC1=N       2.21421    1.644470    1.203190   3.0678   70.28 -0.2632  0.0166  0.2798  1095.8242  0.148112 -476.216625 -476.207950 -476.207006 -476.250423  31.323 -1695.974849 -1706.528296 -1716.604208 -1573.793827
116417  gdb_116418                   COC1OCCOC1=O       2.21267    1.650740    1.200160   4.2495   65.14 -0.2638 -0.0008  0.2630  1079.1091  0.135888 -496.116185 -496.107626 -496.106682 -496.149890  30.452 -1645.218784 -1654.956469 -1664.439385 -1529.716967
116418  gdb_116419                   OCC1CCCCC1=O       2.78357    1.254420    0.933250   3.7633   78.41 -0.2441 -0.0247  0.2194  1286.0154  0.184367 -424.268697 -424.260059 -424.259114 -424.302029  33.387 -2013.587902 -2026.831480 -2038.685752 -1871.622149
116419  gdb_116420                   OCC1CCCNC1=O       2.85005    1.290760    0.939500   5.2935   75.77 -0.2448  0.0171  0.2619  1252.5017  0.174030 -440.338151 -440.329715 -440.328771 -440.371443  32.344 -1908.566741 -1921.047895 -1932.309799 -1772.953261
116420  gdb_116421                   OCC1CCCOC1=N       2.82806    1.303040    0.943700   4.4250   76.66 -0.2446  0.0089  0.2535  1248.0744  0.173300 -440.308276 -440.299861 -440.298917 -440.341590  32.277 -1889.819910 -1902.314241 -1913.576145 -1754.220235
116421  gdb_116422                   OCC1CCCOC1=O       2.85499    1.310850    0.950420   5.0251   71.73 -0.2565 -0.0019  0.2545  1227.1576  0.161004 -460.208155 -460.199798 -460.198854 -460.241566  31.509 -1839.264020 -1850.906194 -1861.575102 -1710.462777
116422  gdb_116423                   OCC1CCNCC1=O       2.85529    1.265690    0.935430   4.0227   75.27 -0.2315 -0.0273  0.2042  1258.3211  0.172844 -440.303214 -440.294652 -440.293708 -440.336554  32.763 -1886.643459 -1899.045547 -1910.307451 -1751.060099
116423  gdb_116424                   OCC1CCOCC1=O       2.90272    1.263530    0.935590   2.8691   71.63 -0.2413 -0.0364  0.2049  1238.0887  0.160026 -460.180656 -460.172181 -460.171236 -460.214032  31.969 -1822.008150 -1833.576278 -1844.244558 -1693.184944
116424  gdb_116425                   OCC1COCCC1=O       2.88056    1.278520    0.949030   2.6706   71.53 -0.2514 -0.0327  0.2187  1227.7292  0.160416 -460.183728 -460.175325 -460.174381 -460.216946  31.823 -1823.935857 -1835.549166 -1846.218074 -1695.013506
116425  gdb_116426                   OCC1COCOC1=N       2.93065    1.328330    0.962090   3.2541   69.13 -0.2526 -0.0003  0.2523  1189.6835  0.149581 -476.229088 -476.220966 -476.220022 -476.262201  30.565 -1703.795494 -1714.695953 -1724.771865 -1581.184628
116426  gdb_116427                   OCC1COCOC1=O       2.74869    1.430530    1.034390   4.1374   64.47 -0.2636 -0.0083  0.2552  1127.6826  0.137138 -496.126996 -496.118879 -496.117935 -496.160432  29.826 -1652.002784 -1662.017827 -1671.500743 -1536.332167
116427  gdb_116428                   OCC1NCCCC1=O       2.43736    1.363140    0.928510   1.9186   75.68 -0.2208 -0.0133  0.2075  1266.8340  0.172201 -440.302830 -440.293946 -440.293002 -440.336521  33.434 -1886.402496 -1898.602526 -1909.864430 -1751.039392
116428  gdb_116429                   OCC1NCCNC1=O       2.57784    1.451440    1.066230   4.2135   72.50 -0.2330  0.0190  0.2520  1155.8046  0.162339 -456.370896 -456.362491 -456.361547 -456.404173  31.923 -1780.510352 -1792.121778 -1802.790686 -1651.264833
116429  gdb_116430                   OCC1NCCOC1=N       2.60236    1.454760    1.056410   3.6134   73.44 -0.2378  0.0096  0.2475  1157.6593  0.161743 -456.341369 -456.333022 -456.332078 -456.374570  31.773 -1761.981894 -1773.629716 -1784.298624 -1632.688684
116430  gdb_116431                   OCC1NCCOC1=O       2.56388    1.480680    1.085640   4.3198   68.52 -0.2432  0.0016  0.2447  1128.9131  0.149270 -476.241382 -476.233030 -476.232086 -476.274839  31.093 -1711.510090 -1722.266221 -1732.342133 -1589.115087
116431  gdb_116432                   OCC1OCCCC1=O       2.43225    1.400300    0.939860   3.9213   71.78 -0.2382 -0.0279  0.2103  1237.8988  0.159614 -460.181802 -460.173124 -460.172180 -460.215506  32.459 -1822.727275 -1834.168019 -1844.836927 -1694.109893
116432  gdb_116433                   OCC1OCCNC1=O       2.42280    1.448860    0.960210   4.9537   68.98 -0.2434  0.0196  0.2630  1199.5340  0.149205 -476.250446 -476.241922 -476.240978 -476.284037  31.657 -1717.197831 -1727.846031 -1737.921944 -1594.886915
116433  gdb_116434                   OCC1OCCOC1=N       2.49223    1.444480    0.959340   4.0871   69.96 -0.2630  0.0106  0.2736  1197.0867  0.148602 -476.220017 -476.211538 -476.210594 -476.253631  31.495 -1698.103360 -1708.779798 -1718.855710 -1575.806876
116434  gdb_116435                   OCC1OCCOC1=O       2.46684    1.454810    0.973780   4.4705   65.12 -0.2615 -0.0009  0.2605  1173.0859  0.136326 -496.120978 -496.112596 -496.111652 -496.154608  30.612 -1648.226435 -1658.075188 -1667.558104 -1532.677555
116435  gdb_116436                   OCC1OCOCC1=O       2.50444    1.411660    0.948380   2.5395   64.54 -0.2455 -0.0401  0.2054  1189.8574  0.135606 -496.099958 -496.091482 -496.090538 -496.133807  30.843 -1635.036195 -1644.825963 -1654.308879 -1519.624740
116436  gdb_116437                    CC1CCCCC1CO       2.34811    1.210390    0.933710   1.2738   88.13 -0.2609  0.0789  0.3398  1380.6742  0.230675 -389.514036 -389.504329 -389.503385 -389.548080  37.808 -2303.530946 -2319.658555 -2333.885439 -2135.526079
116437  gdb_116438                    CC1CCCOC1CO       2.44465    1.295520    0.989130   2.5140   81.23 -0.2510  0.0766  0.3277  1292.0016  0.207198 -425.439488 -425.430248 -425.429304 -425.473122  35.863 -2120.418172 -2135.061094 -2148.101986 -1965.270964
116438  gdb_116439                    CC1CCOCC1CO       2.38060    1.257260    0.951550   2.5938   81.17 -0.2385  0.0740  0.3124  1320.8977  0.206766 -425.430659 -425.421178 -425.420234 -425.464605  36.240 -2114.877895 -2129.369588 -2142.410480 -1959.926470
116439  gdb_116440                    CC1COCCC1CO       2.48406    1.217490    0.949580   1.9887   81.36 -0.2425  0.0759  0.3184  1322.0304  0.206818 -425.432764 -425.423331 -425.422387 -425.466644  36.119 -2116.198801 -2130.720615 -2143.761507 -1961.205961
116440  gdb_116441                    CC1COCOC1CO       2.57566    1.304300    1.004220   1.5843   74.10 -0.2576  0.0810  0.3386  1237.3487  0.183594 -461.363194 -461.354287 -461.353343 -461.396581  34.034 -1936.209767 -1949.283917 -1961.138817 -1794.022503
116441  gdb_116442                    CC1OCCCC1CO       2.46564    1.233710    0.952230   2.0075   81.27 -0.2407  0.0750  0.3157  1321.2195  0.206644 -425.433665 -425.424187 -425.423243 -425.467568  36.387 -2116.764187 -2131.257762 -2144.298654 -1961.785779
116442  gdb_116443                    CC1OCCOC1CO       2.57003    1.312470    1.005610   1.7126   74.42 -0.2404  0.0799  0.3203  1237.3725  0.183269 -461.356667 -461.347704 -461.346760 -461.390065  34.383 -1932.114016 -1945.153026 -1957.007926 -1789.933654
116443  gdb_116444                    CC1OCOCC1CO       2.00080    1.616000    1.074490   1.4917   73.83 -0.2573  0.0728  0.3301  1191.3083  0.183429 -461.361077 -461.352016 -461.351072 -461.395150  34.266 -1934.881331 -1947.858845 -1959.713745 -1793.124538
116444  gdb_116445                    CCC1CCCCC1C       2.33229    1.186610    0.924090   0.0378   95.29 -0.2810  0.0793  0.3603  1448.5773  0.254006 -353.592114 -353.582150 -353.581206 -353.626504  39.122 -2488.858826 -2506.602898 -2522.015774 -2307.956139
116445  gdb_116446                    CCC1CCCCC1O       2.43651    1.199800    0.937130   1.5526   88.19 -0.2544  0.0635  0.3178  1393.6873  0.230438 -389.520689 -389.510931 -389.509987 -389.554938  37.952 -2307.705763 -2323.801369 -2338.028253 -2139.829535
116446  gdb_116447                    CCC1CCCOC1C       2.44651    1.209990    0.943230   1.2956   88.34 -0.2387  0.0805  0.3192  1388.2992  0.230073 -389.512344 -389.502622 -389.501677 -389.546547  37.673 -2302.469200 -2318.587397 -2332.813653 -2134.564107
116447  gdb_116448                    CCC1CCOCC1C       2.46535    1.194740    0.939330   1.3317   88.48 -0.2423  0.0817  0.3239  1389.5944  0.230194 -389.511014 -389.501326 -389.500382 -389.545204  37.419 -2301.634614 -2317.774145 -2332.001029 -2133.721363
116448  gdb_116449                    CCC1CCOCC1O       2.62939    1.204440    0.962080   1.7066   81.31 -0.2462  0.0780  0.3242  1328.8040  0.207090 -425.440452 -425.431206 -425.430262 -425.474224  35.833 -2121.023091 -2135.662248 -2148.703140 -1965.962479
116449  gdb_116450                    CCC1COCCC1C       2.36294    1.229120    0.940700   1.3790   88.29 -0.2389  0.0780  0.3169  1389.4112  0.230093 -389.509050 -389.499288 -389.498344 -389.543383  37.582 -2300.402186 -2316.495282 -2330.722166 -2132.578669
116450  gdb_116451                    CCC1COCCC1O       2.52036    1.239290    0.964880   1.9615   81.57 -0.2372  0.0650  0.3022  1328.4880  0.206647 -425.438309 -425.428824 -425.427880 -425.472437  36.276 -2119.678339 -2134.167522 -2147.208414 -1964.841121
116451  gdb_116452                    CCC1COCOC1C       2.48212    1.254610    0.960060   2.0313   80.88 -0.2538  0.0766  0.3304  1329.5869  0.206621 -425.435028 -425.425633 -425.424689 -425.468997  35.851 -2117.619482 -2132.165140 -2145.206032 -1962.682490
116452  gdb_116453                    CCC1OCCCC1C       2.42684    1.269550    0.979300   1.1311   88.73 -0.2412  0.0809  0.3221  1359.0582  0.230074 -389.516508 -389.506829 -389.505885 -389.550576  37.521 -2305.082148 -2321.227327 -2335.454211 -2137.092341
116453  gdb_116454                    CCC1OCCCC1O       2.57258    1.274600    1.003450   1.7325   81.56 -0.2446  0.0771  0.3217  1300.2201  0.206887 -425.445543 -425.436262 -425.435318 -425.479309  35.989 -2124.217739 -2138.834934 -2151.875826 -1969.153362
116454  gdb_116455                    CCC1OCCOC1C       2.54797    1.288400    0.996480   0.2264   81.86 -0.2309  0.0861  0.3170  1303.4053  0.206167 -425.434629 -425.425213 -425.424269 -425.468488  36.040 -2117.369106 -2131.901587 -2144.942479 -1962.363088
116455  gdb_116456                    CCC1OCOCC1C       2.55667    1.280460    0.994870   1.6492   81.51 -0.2553  0.0838  0.3390  1303.0121  0.206555 -425.440893 -425.431566 -425.430622 -425.474695  35.637 -2121.299822 -2135.888151 -2148.929043 -1966.258036
116456  gdb_116457                    CCC1OCOCC1O       2.69487    1.291790    1.014450   1.7909   74.40 -0.2487  0.0825  0.3312  1247.4010  0.183081 -461.369469 -461.360427 -461.359483 -461.403112  34.299 -1940.147386 -1953.136823 -1964.991723 -1798.120764
116457  gdb_116458                    CN1CCOCC1CO       2.26789    1.465380    1.055590   2.1634   78.61 -0.2327  0.0787  0.3114  1215.3508  0.195966 -441.470139 -441.461224 -441.460280 -441.503561  34.426 -1991.047779 -2005.005462 -2017.453358 -1842.144913
116458  gdb_116459                    COC1CCCCC1C       1.91773    1.569900    1.044950   0.9836   88.77 -0.2459  0.0763  0.3222  1301.9611  0.230171 -389.513372 -389.503651 -389.502707 -389.547642  37.399 -2303.114280 -2319.233103 -2333.459987 -2135.251230
116459  gdb_116460                    COC1CCCCC1O       2.55634    1.254280    0.997460   1.6554   82.06 -0.2420  0.0678  0.3098  1304.8129  0.206390 -425.435261 -425.425682 -425.424738 -425.469490  36.324 -2117.765691 -2132.195888 -2145.236780 -1962.991852
116460  gdb_116461                    COC1CCCOC1C       2.04509    1.584890    1.062350   2.1410   82.28 -0.2354  0.0749  0.3103  1248.4296  0.205887 -425.432373 -425.422836 -425.421892 -425.466620  35.936 -2115.953445 -2130.409998 -2143.450890 -1961.190901
116461  gdb_116462                    COC1CCOCC1C       2.56361    1.262040    0.989650   1.7069   82.05 -0.2487  0.0818  0.3305  1300.4681  0.206322 -425.428476 -425.418997 -425.418052 -425.462609  35.791 -2113.508043 -2128.000991 -2141.041255 -1958.673962
116462  gdb_116463                    COC1CCOCC1O       2.71040    1.260820    1.011070   2.7509   74.89 -0.2471  0.0747  0.3218  1248.4750  0.183113 -461.352955 -461.343926 -461.342981 -461.386670  34.190 -1929.784703 -1942.782297 -1954.636569 -1787.803261
116463  gdb_116464                    COC1COCCC1C       1.94816    1.628170    1.061860   1.3812   82.25 -0.2363  0.0775  0.3138  1248.9988  0.206054 -425.428793 -425.419243 -425.418299 -425.463300  35.796 -2113.706963 -2128.155358 -2141.196250 -1959.107571
116464  gdb_116465                    COC1COCCC1O       2.59916    1.294670    1.016920   1.6659   75.10 -0.2333  0.0650  0.2983  1247.9030  0.182521 -461.350134 -461.340770 -461.339826 -461.384329  34.773 -1928.014500 -1940.801878 -1952.656778 -1786.334263
116465  gdb_116466                    COC1COCOC1C       2.09370    1.631890    1.076990   2.4732   75.24 -0.2429  0.0754  0.3183  1197.9921  0.182295 -461.353382 -461.344191 -461.343247 -461.387425  34.039 -1930.052649 -1942.948587 -1954.803487 -1788.277031
116466  gdb_116467                    COC1OCCCC1C       2.50918    1.349290    1.032180   1.4642   82.19 -0.2469  0.0847  0.3316  1271.1806  0.206367 -425.439060 -425.429609 -425.428665 -425.473011  35.785 -2120.149598 -2134.660116 -2147.701008 -1965.201311
116467  gdb_116468                    COC1OCCCC1O       2.64869    1.369050    1.047640   2.0100   75.25 -0.2481  0.0851  0.3331  1216.6134  0.183082 -461.367239 -461.358178 -461.357234 -461.400858  34.256 -1938.748041 -1951.725555 -1963.580455 -1796.706359
116468  gdb_116469                    COC1OCCOC1C       2.10488    1.677460    1.100120   0.9170   75.26 -0.2381  0.0861  0.3242  1181.5672  0.182270 -461.359588 -461.350344 -461.349400 -461.393482  34.320 -1933.946970 -1946.809649 -1958.664549 -1792.077853
116469  gdb_116470                    OCC1CCCCC1O       2.45257    1.222830    0.947600   0.5175   81.03 -0.2541  0.0640  0.3181  1326.0003  0.207046 -425.443030 -425.433511 -425.432567 -425.476983  36.671 -2122.640809 -2137.108656 -2150.149548 -1967.693776
116470  gdb_116471                    OCC1CCOCC1O       2.64957    1.226290    0.972740   0.9629   74.18 -0.2474  0.0780  0.3254  1261.7015  0.183668 -461.362554 -461.353527 -461.352583 -461.396119  34.561 -1935.808162 -1948.807011 -1960.661911 -1793.732594
116471  gdb_116472                    OCC1COCCC1O       2.48607    1.270580    0.967730   1.0971   74.19 -0.2480  0.0573  0.3053  1265.4423  0.183186 -461.359092 -461.349850 -461.348906 -461.392874  35.024 -1933.635726 -1946.499660 -1958.354560 -1791.696327
116472  gdb_116473                    OCC1OCCCC1O       2.58722    1.298360    1.012230   2.7475   74.09 -0.2483  0.0698  0.3181  1235.1509  0.183976 -461.367832 -461.358987 -461.358043 -461.401104  34.388 -1939.120154 -1952.233210 -1964.088110 -1796.860726
116473  gdb_116474                    OCC1OCOCC1O       2.71561    1.312200    1.023180   2.0610   66.99 -0.2511  0.0780  0.3291  1183.3673  0.160185 -497.291159 -497.282564 -497.281620 -497.324295  32.688 -1754.673924 -1766.166124 -1776.835032 -1625.444093
116474  gdb_116475                   CCC1CCCCC=C1       2.79948    1.074060    0.848390   0.2878   94.89 -0.2325  0.0229  0.2554  1486.8047  0.230933 -352.378821 -352.369405 -352.368461 -352.412855  36.873 -2355.358169 -2371.669010 -2385.895895 -2187.603051
116475  gdb_116476                   CCC1CCCOC=N1       3.07559    1.115270    0.869210   2.1287   84.85 -0.2388  0.0179  0.2567  1393.5705  0.195316 -404.364742 -404.355557 -404.354613 -404.399256  34.425 -2061.586066 -2075.374948 -2087.822844 -1913.624464
116476  gdb_116477                   CCC1CCOCC=C1       3.04683    1.059710    0.844320   1.3260   88.01 -0.2402  0.0109  0.2510  1444.2109  0.206809 -388.294265 -388.285012 -388.284068 -388.328768  35.307 -2165.965285 -2180.600678 -2193.641570 -2011.619406
116477  gdb_116478                   CCC1COCCC=C1       2.54382    1.255910    1.012140   0.9053   87.94 -0.2329  0.0220  0.2550  1309.2118  0.207197 -388.297012 -388.287788 -388.286844 -388.331392  35.132 -2167.689052 -2182.342643 -2195.383535 -2013.265990
116478  gdb_116479                   CCC1COCOC=N1       3.24587    1.140660    0.891400   1.3620   77.50 -0.2452  0.0122  0.2573  1329.4211  0.171905 -440.290127 -440.281336 -440.280392 -440.324085  32.541 -1878.431249 -1890.689637 -1901.951541 -1743.235690
116479  gdb_116480                   CCC1OCCCC=C1       3.02009    1.132420    0.873700   1.1543   88.41 -0.2398  0.0149  0.2547  1409.5729  0.206526 -388.300750 -388.291430 -388.290486 -388.335841  35.456 -2170.034681 -2184.628030 -2197.668922 -2016.057778
116480  gdb_116481                   CCC1OCOCC=C1       3.24400    1.129930    0.886460   1.9278   82.03 -0.2469  0.0143  0.2612  1358.2788  0.182841 -424.224236 -424.215217 -424.214273 -424.258527  33.675 -1985.688225 -1998.692721 -2010.547621 -1844.324252
116481  gdb_116482                   COC1CCCCC=C1       2.87964    1.123870    0.883480   1.0821   87.96 -0.2376  0.0185  0.2561  1400.8211  0.206893 -388.294919 -388.285730 -388.284786 -388.328825  35.292 -2166.375676 -2181.051229 -2194.092121 -2011.655175
116482  gdb_116483                   COC1CCOCC=C1       3.12882    1.113150    0.882730   1.7861   81.04 -0.2439  0.0061  0.2500  1355.1425  0.182779 -424.209574 -424.200574 -424.199630 -424.243706  33.721 -1976.487688 -1989.504107 -2001.359007 -1835.023941
116483  gdb_116484                   COC1COCCC=C1       2.49846    1.372080    1.100010   1.9932   81.13 -0.2390  0.0038  0.2429  1209.8681  0.183118 -424.209273 -424.200289 -424.199344 -424.243480  33.488 -1976.298807 -1989.325267 -2001.179539 -1834.882124
116484  gdb_116485                   COC1OCCCC=C1       3.06362    1.203330    0.921660   1.8551   81.22 -0.2444  0.0106  0.2551  1314.8944  0.182936 -424.221542 -424.212616 -424.211672 -424.255416  33.644 -1983.997715 -1997.060570 -2008.915470 -1842.372072
116485  gdb_116486                   OCC1CCCCC=C1       2.88480    1.079790    0.842420   1.4027   87.85 -0.2305  0.0266  0.2571  1429.5568  0.207407 -388.300482 -388.291202 -388.290258 -388.334667  35.647 -2169.866509 -2184.484958 -2197.525850 -2015.321082
116486  gdb_116487                   OCC1CCCOC=N1       3.10629    1.143230    0.878570   3.5881   77.54 -0.2454  0.0086  0.2540  1318.4129  0.172708 -440.290702 -440.282110 -440.281165 -440.324346  32.443 -1878.792066 -1891.175329 -1902.436606 -1743.399470
116487  gdb_116488                   OCC1CCOCC=C1       3.16038    1.058940    0.837080   1.5351   81.62 -0.2384  0.0220  0.2605  1389.6677  0.183435 -424.216875 -424.207820 -424.206876 -424.251098  34.004 -1981.069131 -1994.051037 -2005.905937 -1839.662488
116488  gdb_116489                   OCC1COCCC=C1       2.46795    1.336610    1.067790   1.9354   80.03 -0.2346  0.0137  0.2484  1213.8275  0.184233 -424.220183 -424.211350 -424.210405 -424.254134  33.660 -1983.144931 -1996.266144 -2008.120416 -1841.567605
116489  gdb_116490                   OCC1COCOC=N1       3.26951    1.173100    0.904000   2.7214   70.12 -0.2521  0.0006  0.2527  1252.1453  0.149171 -476.214616 -476.206383 -476.205439 -476.247895  30.624 -1694.714184 -1705.544989 -1715.620901 -1572.207484
116490  gdb_116491                   OCC1OCCCC=C1       3.05825    1.151560    0.880970   2.6672   80.94 -0.2496  0.0076  0.2572  1339.9795  0.183739 -424.224712 -424.215903 -424.214959 -424.258819  33.715 -1985.986919 -1999.123192 -2010.978092 -1844.507485
116491  gdb_116492                   OCC1OCOCC=C1       3.26538    1.150340    0.896450   2.4390   74.39 -0.2524  0.0062  0.2586  1287.0603  0.159995 -460.147534 -460.138994 -460.138050 -460.181279  31.985 -1801.223796 -1812.751137 -1823.420045 -1672.632142
116492  gdb_116493                    CCC1CCCCCC1       2.55068    1.068860    0.833560   0.0459   95.55 -0.2906  0.0808  0.3713  1535.9123  0.254668 -353.583370 -353.573478 -353.572534 -353.618077  38.412 -2483.371888 -2501.161140 -2516.574016 -2302.668121
116493  gdb_116494                    CCC1CCCCCO1       2.69661    1.127750    0.880390   1.1448   89.12 -0.2419  0.0815  0.3234  1445.9103  0.230543 -389.508121 -389.498457 -389.497513 -389.542688  36.972 -2299.819230 -2315.973822 -2330.200706 -2132.142550
116494  gdb_116495                    CCC1CCCCOC1       2.70058    1.076260    0.848080   1.2498   88.99 -0.2411  0.0824  0.3234  1482.8143  0.230762 -389.501379 -389.491648 -389.490703 -389.536405  36.884 -2295.588564 -2311.701113 -2325.927369 -2128.199911
116495  gdb_116496                    CCC1CCCOCC1       3.01716    1.017080    0.827440   1.2225   89.20 -0.2411  0.0847  0.3257  1500.6015  0.230738 -389.504205 -389.494630 -389.493686 -389.538548  36.829 -2297.361905 -2313.572345 -2327.799229 -2129.544663
116496  gdb_116497                    CCC1CCCOCO1       2.86557    1.144210    0.898280   1.8068   82.05 -0.2521  0.0821  0.3342  1382.9570  0.207046 -425.434627 -425.425296 -425.424352 -425.469134  35.073 -2117.367851 -2131.953670 -2144.994562 -1962.768458
116497  gdb_116498                    CCC1CCOCCO1       2.86940    1.142810    0.902890   0.6624   82.55 -0.2400  0.0851  0.3251  1379.4921  0.206596 -425.427211 -425.417873 -425.416928 -425.461374  35.370 -2112.714244 -2127.295671 -2140.335935 -1957.898989
116498  gdb_116499                    CCC1CCOCOC1       2.84935    1.094780    0.869270   2.2570   81.89 -0.2522  0.0797  0.3318  1414.9463  0.207088 -425.428122 -425.418728 -425.417784 -425.462859  35.098 -2113.285905 -2127.832191 -2140.873083 -1958.830839
116499  gdb_116500                    CCC1COCCCO1       2.83263    1.150580    0.895640   0.9115   82.36 -0.2402  0.0845  0.3247  1384.3966  0.206457 -425.424427 -425.414990 -425.414046 -425.458924  35.439 -2110.967259 -2125.486562 -2138.527454 -1956.361591
116500  gdb_116501                    CCC1COCCOC1       2.96398    1.085150    0.858950   1.6753   82.46 -0.2422  0.0809  0.3230  1425.1774  0.206802 -425.419456 -425.410090 -425.409146 -425.453879  35.218 -2107.847912 -2122.411768 -2135.452660 -1953.195809
116501  gdb_116502                    CCC1OCCCCO1       2.79252    1.210880    0.921560   1.9504   82.29 -0.2486  0.0806  0.3293  1359.0220  0.206548 -425.438504 -425.429126 -425.428182 -425.472867  35.359 -2119.800703 -2134.357029 -2147.397921 -1965.110949
116502  gdb_116503                    COC1CCCCCC1       2.62516    1.114290    0.865690   1.0923   88.82 -0.2437  0.0775  0.3212  1452.2512  0.230789 -389.500457 -389.490816 -389.489871 -389.534954  36.780 -2295.010001 -2311.179025 -2325.405282 -2127.289395
116503  gdb_116504                    COC1CCCCCO1       2.75680    1.190420    0.917580   1.7255   82.34 -0.2487  0.0819  0.3306  1359.5029  0.206806 -425.429815 -425.420357 -425.419413 -425.464735  35.196 -2114.348277 -2128.854403 -2141.895295 -1960.008046
116504  gdb_116505                    COC1CCCCOC1       2.75424    1.127770    0.885350   0.7442   82.24 -0.2366  0.0817  0.3183  1396.4261  0.206717 -425.417352 -425.407803 -425.406859 -425.452276  35.336 -2106.527633 -2120.976655 -2134.017547 -1952.189912
116505  gdb_116506                    COC1CCCOCC1       3.10706    1.062560    0.860770   1.7172   82.58 -0.2408  0.0802  0.3210  1414.8534  0.206825 -425.420521 -425.411162 -425.410218 -425.454825  35.200 -2108.516209 -2123.084458 -2136.125350 -1953.789432
116506  gdb_116507                    COC1CCOCCO1       2.93275    1.208860    0.944610   0.6060   75.73 -0.2455  0.0867  0.3321  1292.2527  0.182812 -461.348484 -461.339372 -461.338427 -461.382620  33.639 -1926.979110 -1939.924621 -1951.778893 -1785.261850
116507  gdb_116508                    COC1CCOCOC1       2.88377    1.155640    0.913860   1.1845   75.16 -0.2484  0.0820  0.3304  1325.1363  0.183149 -461.343535 -461.334372 -461.333428 -461.377954  33.512 -1923.873568 -1936.787076 -1948.641976 -1782.333893
116508  gdb_116509                    COC1COCCCO1       3.20820    1.151080    0.916700   1.2225   75.86 -0.2447  0.0812  0.3258  1320.7094  0.182819 -461.347365 -461.338181 -461.337237 -461.381676  33.702 -1926.276927 -1939.177258 -1951.032158 -1784.669481
116509  gdb_116510                    COC1COCCOC1       3.06416    1.132570    0.895010   0.9040   75.71 -0.2406  0.0771  0.3177  1341.8910  0.182891 -461.334023 -461.324872 -461.323927 -461.368266  33.644 -1917.904702 -1930.825740 -1942.680013 -1776.254586
116510  gdb_116511                  C1CCCC(CC1)CO       2.59348    1.089050    0.839880   1.2942   88.52 -0.2623  0.0781  0.3404  1465.4272  0.231399 -389.506036 -389.496414 -389.495470 -389.540380  37.085 -2298.510874 -2314.691821 -2328.918705 -2130.694259
116511  gdb_116512                    OCC1CCCCCO1       2.74218    1.147110    0.885760   2.5916   81.70 -0.2524  0.0769  0.3293  1377.0685  0.207792 -425.432362 -425.423222 -425.422278 -425.466325  35.188 -2115.946543 -2130.652216 -2143.693108 -1961.005786
116512  gdb_116513                    OCC1CCCCOC1       2.72721    1.102290    0.859210   2.4563   81.88 -0.2395  0.0748  0.3143  1407.7233  0.207431 -425.423780 -425.414383 -425.413439 -425.458099  35.542 -2110.561261 -2125.105664 -2138.146556 -1955.843897
116513  gdb_116514                    OCC1CCCOCC1       3.05195    1.031710    0.835580   1.7268   82.04 -0.2403  0.0766  0.3169  1428.8234  0.207306 -425.426448 -425.417091 -425.416147 -425.460553  35.558 -2112.235455 -2126.804959 -2139.845851 -1957.383804
116514  gdb_116515                    OCC1CCCOCO1       2.91636    1.162590    0.904340   2.0286   74.71 -0.2585  0.0783  0.3368  1314.8142  0.184258 -461.358209 -461.349404 -461.348459 -461.392017  33.331 -1933.081635 -1946.219791 -1958.074064 -1791.158552
116515  gdb_116516                    OCC1CCOCCO1       2.92120    1.162030    0.908450   2.0882   75.18 -0.2504  0.0806  0.3310  1311.0616  0.183791 -461.350960 -461.342132 -461.341188 -461.384536  33.613 -1928.532822 -1941.656546 -1953.511446 -1786.464157
116516  gdb_116517                    OCC1CCOCOC1       2.88451    1.121450    0.881100   3.5308   74.85 -0.2514  0.0699  0.3214  1340.2528  0.183701 -461.350278 -461.341202 -461.340257 -461.384375  33.773 -1928.104861 -1941.072962 -1952.927235 -1786.363128
116517  gdb_116518                    OCC1COCCCO1       2.86708    1.172850    0.903580   2.2194   74.95 -0.2471  0.0780  0.3252  1314.0530  0.183697 -461.347605 -461.338709 -461.337765 -461.381377  33.661 -1926.427530 -1939.508582 -1951.363482 -1784.481856
116518  gdb_116519                  C1COCC(CO1)CO       2.97908    1.111730    0.870140   2.8594   75.33 -0.2411  0.0689  0.3100  1350.4016  0.183391 -461.340488 -461.331391 -461.330447 -461.374521  33.911 -1921.961548 -1934.916471 -1946.771371 -1780.179655
116519  gdb_116520                  C1CCOC(OC1)CO       2.84335    1.242970    0.977380   3.6253   74.99 -0.2492  0.0738  0.3230  1265.2516  0.183604 -461.358009 -461.349076 -461.348132 -461.391853  33.645 -1932.956133 -1946.013968 -1957.868868 -1791.055641
116520  gdb_116521                CCN=C(C#N)N(C)C       2.19268    1.184330    0.821990   2.9932   87.95 -0.2291 -0.0370  0.1920  1457.5820  0.168771 -399.341424 -399.330451 -399.329507 -399.378410  37.424 -1886.421321 -1897.310485 -1908.572389 -1753.021693
116521  gdb_116522                CCN=C(C#N)N1CC1       2.22662    1.225380    0.872300   3.0615   83.49 -0.2570 -0.0504  0.2065  1367.4218  0.146611 -398.112655 -398.103135 -398.102191 -398.148065  33.367 -1743.209334 -1753.233163 -1763.309075 -1622.191714
116522  gdb_116523               CCN=C(C(=O)C#C)N       2.58978    1.083300    0.816710   2.1206   81.35 -0.2418 -0.0773  0.1645  1405.8942  0.133282 -417.991014 -417.980974 -417.980030 -418.026484  35.831 -1679.149451 -1687.958422 -1697.441338 -1564.907045
116523  gdb_116524               CCN=C(C(=O)C#N)N       2.56248    1.101650    0.823850   5.6521   76.61 -0.2622 -0.1038  0.1583  1373.6210  0.122496 -434.091562 -434.081688 -434.080743 -434.127309  34.233 -1593.640054 -1601.664012 -1610.553304 -1485.948842
116524  gdb_116525               CCN=C(C(=O)C=O)N       3.03323    0.936160    0.763690   4.9473   75.77 -0.2395 -0.1017  0.1377  1479.1193  0.133200 -455.162428 -455.152260 -455.151316 -455.198975  34.947 -1650.037426 -1658.765448 -1668.248364 -1536.214823
116525  gdb_116526                CCN=C(N)C(=N)OC       3.14232    0.926320    0.765240   1.4245   81.84 -0.2271 -0.0173  0.2098  1554.1279  0.169847 -436.473833 -436.463486 -436.462542 -436.509693  37.205 -1832.833307 -1844.114664 -1855.376568 -1698.471080
116526  gdb_116527                CCC(=O)C(=NCC)N       3.08468    0.870890    0.729130   1.8743   83.76 -0.2354 -0.0476  0.1878  1638.4735  0.180317 -420.443965 -420.433059 -420.432115 -420.480799  38.712 -1962.695040 -1974.514799 -1986.369699 -1822.566633
116527  gdb_116528                CCN=C(C(=O)CO)N       3.16974    0.872990    0.731320   3.9420   77.10 -0.2459 -0.0629  0.1830  1569.8548  0.157069 -456.366300 -456.355839 -456.354895 -456.402347  37.156 -1777.626320 -1787.947589 -1798.616497 -1650.119002
116528  gdb_116529                CCN=C(C(=O)NC)N       3.03589    0.916620    0.752660   1.7161   81.10 -0.2304 -0.0167  0.2137  1572.0828  0.170201 -436.516368 -436.505607 -436.504663 -436.552896  37.675 -1859.524403 -1870.545971 -1881.807875 -1725.581352
116529  gdb_116530                CCN=C(C(=O)OC)N       3.26472    0.905600    0.759590   1.0618   77.22 -0.2347 -0.0328  0.2018  1548.9955  0.157577 -456.379849 -456.369392 -456.368448 -456.415951  36.556 -1786.128440 -1796.452218 -1807.121126 -1658.655634
116530  gdb_116531                CCN=C(N)C(O)C#C       3.40022    0.871690    0.809370   3.6144   81.20 -0.2410  0.0057  0.2467  1498.7854  0.156529 -419.167365 -419.156752 -419.155808 -419.203740  38.305 -1789.468670 -1799.695184 -1810.364093 -1662.423198
116531  gdb_116532                CCN=C(N)C(O)C#N       3.40810    0.869340    0.810070   3.9586   76.06 -0.2589 -0.0145  0.2444  1474.9533  0.146149 -435.273155 -435.262894 -435.261950 -435.309131  36.347 -1707.248676 -1716.806893 -1726.882805 -1586.330202
116532  gdb_116533                CCN=C(C)N(C)C=O       3.51261    0.844910    0.717340   3.4430   87.69 -0.2414 -0.0133  0.2281  1617.7261  0.180639 -420.442450 -420.431714 -420.430769 -420.479833  37.654 -1961.744364 -1973.670800 -1985.525072 -1821.960459
116533  gdb_116534                CCN=C(N)N(C)C=O       3.80397    0.831870    0.700480   3.8716   82.77 -0.2351 -0.0049  0.2302  1619.3813  0.169746 -436.501501 -436.490943 -436.489999 -436.537712  37.306 -1850.195226 -1861.344179 -1872.606083 -1716.053255
116534  gdb_116535                CCN=C(C)NC(=O)C       3.84768    0.743830    0.653820   1.5455   87.72 -0.2391 -0.0044  0.2347  1778.4334  0.179869 -420.459385 -420.448210 -420.447265 -420.498024  38.324 -1972.371229 -1984.022188 -1995.876461 -1833.375475
116535  gdb_116536                CCN=C(C)NC(=O)N       3.95325    0.746250    0.661890   2.1141   83.79 -0.2347  0.0116  0.2463  1731.2782  0.169666 -436.521820 -436.511078 -436.510134 -436.559517  37.852 -1862.945582 -1873.979072 -1885.240976 -1729.736089
116536  gdb_116537         CC[NH+]=C(N)CC([O-])=O       2.00005    0.966000    0.779470   1.0820   74.45 -0.1900  0.0420  0.2320  1525.0807  0.156003 -456.400799 -456.389218 -456.388274 -456.440425  38.620 -1799.274753 -1808.893211 -1819.562119 -1674.013289
116537  gdb_116538                CCN=C(N)NC(=O)C       4.17194    0.771900    0.699570   0.9897   82.47 -0.2192 -0.0015  0.2177  1678.0097  0.169748 -436.523699 -436.513074 -436.512129 -436.560606  37.519 -1864.124671 -1875.231580 -1886.492857 -1730.419446
116538  gdb_116539                CCN=C(C=O)N(C)C       2.35614    1.164400    0.870820   2.6214   86.40 -0.2233 -0.0607  0.1625  1421.1126  0.179602 -420.405001 -420.394157 -420.393213 -420.441123  37.990 -1938.244779 -1950.103444 -1961.958344 -1797.669585
116539  gdb_116540                CCN=C(C=O)N1CC1       2.52913    1.178570    0.918850   2.0408   82.31 -0.2350 -0.0720  0.1630  1334.0720  0.157303 -419.181338 -419.171699 -419.170755 -419.216460  34.151 -1798.236854 -1809.074562 -1819.743470 -1670.405113
116540  gdb_116541                CCN=C(C(=O)C)NC       1.75546    1.380730    0.825020   0.9217   85.65 -0.2162 -0.0519  0.1643  1454.2099  0.179882 -420.426203 -420.415172 -420.414227 -420.463219  38.690 -1951.549225 -1963.290546 -1975.144818 -1811.535024
116541  gdb_116542                CCN=C(C(=O)N)NC       1.82712    1.308290    0.798070   1.9007   81.80 -0.2159 -0.0210  0.1949  1466.4283  0.169444 -436.502741 -436.491860 -436.490916 -436.539485  38.329 -1850.973337 -1861.919604 -1873.181508 -1717.165828
116542  gdb_116543                 CCN=C(N1CC1)OC       2.25800    1.235220    0.922250   2.2937   83.58 -0.2300  0.0384  0.2684  1374.6144  0.181073 -420.378857 -420.368565 -420.367621 -420.415249  36.070 -1921.839184 -1934.044234 -1945.899134 -1781.433418
116543  gdb_116544                  CCC(=NCC)NC=O       2.88936    0.909130    0.751520   1.7235   86.90 -0.2460 -0.0153  0.2307  1577.5438  0.181448 -420.447460 -420.436881 -420.435936 -420.484861  37.043 -1964.888184 -1976.913139 -1988.767411 -1825.115574
116544  gdb_116545                  CCN=C(CO)NC=O       1.64273    1.260900    0.726440   4.7548   78.25 -0.2279 -0.0152  0.2128  1543.2098  0.157163 -456.360565 -456.350125 -456.349181 -456.397348  36.043 -1774.027556 -1784.362002 -1795.030910 -1646.982084
116545  gdb_116546                  CCN=C(NC)NC=O       2.76346    0.967790    0.845990   2.1983   82.38 -0.2221 -0.0029  0.2193  1465.9226  0.170318 -436.493442 -436.482968 -436.482024 -436.529591  36.628 -1845.138131 -1856.339794 -1867.601698 -1710.957254
116546  gdb_116547                  CCN=C(NC=O)OC       2.87352    0.973000    0.859840   2.3393   78.77 -0.2443 -0.0126  0.2318  1437.1965  0.157629 -456.367784 -456.357424 -456.356480 -456.404655  35.409 -1778.557544 -1788.942190 -1799.611098 -1651.567292
116547  gdb_116548                 CCN=C(C#N)NC=N       1.90765    1.264810    0.793090   2.5446   82.57 -0.2517 -0.0548  0.1969  1425.1476  0.134998 -414.197095 -414.187127 -414.186183 -414.233295  34.143 -1647.592023 -1656.445547 -1665.928463 -1533.447508
116548  gdb_116549                 CCN=C(C#C)NC=O       1.86058    1.281710    0.790670   4.6882   82.94 -0.2421 -0.0456  0.1965  1427.3541  0.133110 -417.995682 -417.985587 -417.984643 -418.032269  34.885 -1682.078663 -1690.853121 -1700.336037 -1568.537184
116549  gdb_116550                 CCN=C(C=O)NC=N       2.01685    1.047270    0.719660   3.3243   85.18 -0.2366 -0.0853  0.1513  1567.7295  0.146324 -435.281284 -435.271284 -435.270340 -435.317767  34.509 -1712.349697 -1722.071694 -1732.147606 -1591.749370
116550  gdb_116551                 CCN=C(C=O)NC=O       1.71797    1.321120    0.781250   2.8563   77.62 -0.2391 -0.0899  0.1492  1437.3513  0.133681 -455.171928 -455.162085 -455.161141 -455.208428  33.461 -1655.998761 -1664.930724 -1674.413640 -1542.146666
116551  gdb_116552                 CCN=C1C(O)CN1C       2.27774    1.143910    0.807360   2.6912   84.76 -0.2165  0.0309  0.2474  1480.0097  0.180798 -420.391017 -420.380435 -420.379490 -420.427624  36.873 -1929.469693 -1941.492766 -1953.347038 -1789.198841
116552  gdb_116553               CCN=C1C(O)C2CN12       3.18961    1.104810    0.922920   3.7377   80.08 -0.2366  0.0036  0.2402  1326.6216  0.158288 -419.153982 -419.144852 -419.143908 -419.188276  33.542 -1781.070717 -1792.227827 -1802.896735 -1652.719399
116553  gdb_116554               CCN=C1C=CC(=O)N1       4.63937    0.883110    0.748800   1.7521   83.32 -0.2577 -0.0767  0.1810  1487.0802  0.136248 -418.067140 -418.058510 -418.057566 -418.101815  31.298 -1726.919201 -1736.612960 -1746.095876 -1612.177925
116554  gdb_116555               CCN=C1C=CC(=O)O1       4.09743    0.964840    0.816450   2.5526   80.02 -0.2725 -0.0872  0.1853  1387.9563  0.124237 -437.945220 -437.936986 -437.936042 -437.979267  29.721 -1662.684242 -1671.737942 -1680.627862 -1554.286455
116555  gdb_116556               CCN=C1CC(O1)(C)C       3.88278    0.818230    0.802190   2.5585   87.13 -0.2421  0.0349  0.2771  1605.0749  0.191783 -404.367880 -404.357599 -404.356655 -404.403907  37.660 -2063.555189 -2076.656322 -2089.104218 -1916.543008
116556  gdb_116557                 CCN=C1NC(C)C1O       3.07908    0.925140    0.822310   2.4891   83.27 -0.2300  0.0266  0.2566  1519.2846  0.180825 -420.401063 -420.390655 -420.389711 -420.437486  37.319 -1935.773649 -1947.905908 -1959.760808 -1795.387335
116557  gdb_116558                 CCN=C1OC(C)C1C       2.94857    0.937350    0.824060   2.3445   86.62 -0.2431  0.0334  0.2765  1545.3443  0.192532 -404.362264 -404.351887 -404.350943 -404.398597  37.160 -2060.031098 -2073.071990 -2085.519886 -1913.210935
116558  gdb_116559                 CCN=C1OC(C)C1N       2.95344    0.939860    0.831650   1.2029   83.00 -0.2391  0.0242  0.2633  1515.6360  0.181730 -420.406006 -420.395679 -420.394734 -420.442288  36.778 -1938.875426 -1951.058513 -1962.912785 -1798.400633
116559  gdb_116560                 CCN=C1OC(C)C1O       3.00062    0.954580    0.852960   0.9144   79.38 -0.2554  0.0169  0.2723  1472.1965  0.168716 -440.285019 -440.274732 -440.273788 -440.321455  36.048 -1875.225933 -1886.545568 -1897.807472 -1741.585341
116560  gdb_116561                CCN=C1OC(C)C=C1       4.04434    0.901360    0.773400   3.0851   88.03 -0.2311 -0.0260  0.2051  1539.9426  0.170196 -403.181469 -403.172173 -403.171229 -403.216886  33.969 -1946.923229 -1958.865352 -1970.127256 -1812.899229
116561  gdb_116562                CCN=C1CC(O1)C#C       4.03266    0.802260    0.744770   1.8771   83.40 -0.2524  0.0100  0.2624  1579.5111  0.145519 -401.910277 -401.900852 -401.899907 -401.945882  33.795 -1777.090428 -1787.174497 -1797.249782 -1656.555362
116562  gdb_116563                CCN=C1CC(O1)C#N       4.00843    0.808000    0.749260   2.8962   78.00 -0.2690 -0.0116  0.2574  1544.1277  0.135126 -418.013608 -418.004537 -418.003593 -418.048961  31.806 -1693.327389 -1702.744416 -1712.227332 -1579.011564
116563  gdb_116564                CCN=C1CC(O1)C=O       3.42263    0.886570    0.786590   3.0114   77.40 -0.2549 -0.0399  0.2149  1501.4755  0.145418 -439.086405 -439.076998 -439.076054 -439.122481  32.567 -1750.936480 -1761.031217 -1771.107129 -1630.440947
116564  gdb_116565                 CCN=C1CC(CC)O1       3.41762    0.795130    0.705860   2.3481   87.31 -0.2442  0.0334  0.2776  1724.6901  0.192941 -404.361023 -404.350864 -404.349920 -404.397427  36.431 -2059.252360 -2072.430049 -2084.877945 -1912.476750
116565  gdb_116566                 CCN=C1CC(CO)O1       3.41104    0.809950    0.715980   0.9006   79.85 -0.2520  0.0244  0.2764  1642.7035  0.169822 -440.281960 -440.272193 -440.271249 -440.318055  34.858 -1873.306383 -1884.952322 -1896.214226 -1739.451810
116566  gdb_116567               CCN=C1OC2(C)CC12       4.32271    0.898600    0.839470   2.5017   84.69 -0.2445  0.0258  0.2703  1481.9253  0.169408 -403.129331 -403.120029 -403.119084 -403.164165  34.391 -1914.206164 -1926.144523 -1937.405800 -1779.816327
116567  gdb_116568               CCN=C1CC2(O1)CC2       5.03253    0.800380    0.763830   2.1609   84.77 -0.2382  0.0309  0.2691  1588.0469  0.169639 -403.133085 -403.123905 -403.122961 -403.168102  33.958 -1916.561833 -1928.576748 -1939.838652 -1782.286830
116568  gdb_116569               CCN=C1OC2C(C)C12       3.36427    1.013130    0.918030   2.1430   83.58 -0.2455  0.0227  0.2681  1386.4659  0.169784 -403.122122 -403.112890 -403.111945 -403.157058  33.905 -1909.682452 -1921.664736 -1932.926013 -1775.356620
116569  gdb_116570               CCN=C1OC2C(O)C12       3.53506    1.009950    0.925630   1.8503   76.30 -0.2452  0.0142  0.2594  1336.9398  0.146344 -439.043934 -439.035143 -439.034199 -439.078455  32.442 -1724.285545 -1734.766828 -1744.842740 -1602.814236
116570  gdb_116571                 CCN=C1NC2CC12O       3.35733    1.132210    0.924600   2.3310   79.92 -0.2161  0.0172  0.2332  1303.3777  0.158026 -419.154863 -419.145688 -419.144744 -419.189242  34.440 -1781.623553 -1792.752425 -1803.421333 -1653.325573
116571  gdb_116572                 CCN=C1OC2CC12C       3.36385    1.012370    0.893640   2.0939   83.81 -0.2458  0.0255  0.2713  1410.4314  0.169460 -403.125272 -403.115879 -403.114935 -403.160236  34.377 -1911.659105 -1923.540361 -1934.802265 -1777.350844
116572  gdb_116573                 CCN=C1OC2CC12N       3.46126    1.008250    0.893440   1.1220   80.19 -0.2391  0.0223  0.2614  1384.3887  0.158801 -419.169962 -419.160817 -419.159873 -419.204553  33.885 -1791.098311 -1802.246009 -1812.914917 -1662.933363
116573  gdb_116574                 CCN=C1OC2CC12O       3.49081    1.015380    0.896330   1.4020   76.70 -0.2452  0.0145  0.2597  1359.2331  0.145842 -439.044952 -439.035934 -439.034990 -439.079495  33.124 -1724.924350 -1735.263188 -1745.339100 -1603.466845
116574  gdb_116575                 CCN=C1OC2CC1C2       4.50791    0.965150    0.944430   2.5555   83.40 -0.2416  0.0341  0.2758  1361.3731  0.172316 -403.141741 -403.133570 -403.132626 -403.175734  31.256 -1921.993551 -1934.641622 -1945.903526 -1787.075979
116575  gdb_116576                 CCN=C1CC2CC2O1       4.53756    0.916140    0.848750   2.5917   82.61 -0.2378  0.0268  0.2646  1447.1953  0.171209 -403.155095 -403.146443 -403.145499 -403.189418  32.467 -1930.373306 -1942.719546 -1953.981450 -1795.662812
116576  gdb_116577                 CCN=C1NC2CC2O1       4.66212    0.983390    0.912300   3.1252   79.47 -0.2158  0.0541  0.2698  1350.3708  0.160154 -419.205138 -419.196661 -419.195717 -419.239276  31.886 -1813.171568 -1824.738441 -1835.407349 -1684.722358
116577  gdb_116578                 CCN=C1NC2COC12       4.86071    0.886990    0.827010   3.4650   80.56 -0.2273  0.0137  0.2411  1455.8123  0.159365 -419.165500 -419.156840 -419.155895 -419.199742  31.823 -1788.298366 -1799.750405 -1810.418686 -1659.914417
116578  gdb_116579                 CCN=C1OC2CCC12       3.93542    0.953270    0.912160   2.2417   83.00 -0.2433  0.0287  0.2720  1401.5339  0.171198 -403.133758 -403.125027 -403.124083 -403.168461  32.197 -1916.984147 -1929.280813 -1940.542717 -1782.512106
116579  gdb_116580                 CCN=C1OC2CNC12       5.11089    0.889700    0.834170   3.0058   80.02 -0.2338  0.0204  0.2541  1450.9553  0.159665 -419.166073 -419.157451 -419.156507 -419.200383  31.653 -1788.657929 -1800.133813 -1810.802721 -1660.316650
116580  gdb_116581                 CCN=C1OC2COC12       4.17003    0.953100    0.905310   2.4142   76.28 -0.2504  0.0052  0.2556  1366.3801  0.147231 -439.046944 -439.038503 -439.037559 -439.081368  30.525 -1726.174348 -1736.875259 -1746.951171 -1604.642169
116581  gdb_116582                CCN=C1CN=C(N1)C       3.55341    0.937700    0.793330   3.3892   85.45 -0.2185  0.0057  0.2242  1506.0649  0.170495 -399.367184 -399.357416 -399.356472 -399.403367  34.929 -1902.585953 -1914.231265 -1925.493169 -1768.682435
116582  gdb_116583               CCN=C1C(=O)C=CN1       3.40345    1.061830    0.820570   5.8159   81.81 -0.2293 -0.0742  0.1551  1381.7355  0.135616 -418.040536 -418.031686 -418.030742 -418.074998  31.848 -1710.224951 -1719.780658 -1729.263574 -1595.350016
116583  gdb_116584                  CCN=C1CN=CN1C       3.11075    1.067620    0.810810   1.3806   85.22 -0.2144  0.0000  0.2144  1441.1262  0.170862 -399.356654 -399.346990 -399.346045 -399.392486  33.960 -1895.978283 -1907.688856 -1918.950132 -1761.854509
116584  gdb_116585                  CCN=C1NC=NC1C       3.32136    1.019500    0.817340   2.9505   84.52 -0.2251 -0.0040  0.2211  1448.5426  0.170800 -399.360430 -399.350806 -399.349862 -399.395834  34.584 -1898.347757 -1910.083430 -1921.345334 -1763.955409
116585  gdb_116586                CCN=C1CC(=O)CO1       5.71282    0.792390    0.708690   1.1525   76.47 -0.2505 -0.0416  0.2089  1578.1220  0.145870 -439.121456 -439.112266 -439.111322 -439.157869  32.354 -1772.931298 -1783.162205 -1793.238117 -1652.647235
116586  gdb_116587                CCN=C1CCC(=O)N1       4.03439    0.870740    0.729090   1.1264   81.56 -0.2475 -0.0058  0.2417  1555.8831  0.159736 -419.274729 -419.265535 -419.264591 -419.310556  32.873 -1856.840547 -1867.957496 -1878.626404 -1729.451200
116587  gdb_116588                CCN=C1CCC(=O)O1       3.65453    0.948660    0.792380   2.4764   76.99 -0.2604 -0.0085  0.2519  1456.3674  0.147276 -439.148943 -439.139970 -439.139026 -439.184674  31.721 -1790.179638 -1800.546714 -1810.622626 -1669.467614
116588  gdb_116589                CCN=C1CNC(=O)N1       4.40998    0.865590    0.733870   1.5394   77.47 -0.2428  0.0047  0.2475  1525.8520  0.148405 -435.333365 -435.324188 -435.323243 -435.368373  32.763 -1745.030993 -1755.269430 -1765.344714 -1623.505090
116589  gdb_116590                CCN=C1CNC(=O)O1       3.95260    0.935720    0.792250   3.2041   73.42 -0.2639  0.0009  0.2648  1435.8637  0.136143 -455.209122 -455.200146 -455.199202 -455.244428  31.334 -1679.338331 -1688.814344 -1698.297260 -1564.736990
116590  gdb_116591                CCN=C1COC(=N)N1       4.54797    0.863970    0.736080   0.9314   79.58 -0.2423  0.0033  0.2456  1529.7647  0.148223 -435.303588 -435.294610 -435.293666 -435.338463  32.277 -1726.345657 -1736.708969 -1746.784881 -1604.736296
116591  gdb_116592                CCN=C1COC(=O)N1       4.60285    0.859720    0.734400   2.7735   73.61 -0.2618 -0.0080  0.2538  1508.9832  0.136266 -455.209025 -455.200250 -455.199306 -455.243973  31.087 -1679.277462 -1688.879605 -1698.362521 -1564.451473
116592  gdb_116593                CCN=C1COC(=O)O1       4.07390    0.933400    0.796920   3.1266   69.58 -0.2776 -0.0125  0.2652  1414.4372  0.124025 -475.082792 -475.074312 -475.073368 -475.117420  29.667 -1612.336057 -1621.234762 -1630.124682 -1504.046829
116593  gdb_116594                CCN=C1NC(=N)CO1       5.32195    0.840910    0.760900   0.4259   80.92 -0.2364  0.0073  0.2436  1514.4527  0.148434 -435.301057 -435.292056 -435.291112 -435.336518  32.217 -1724.757432 -1735.106311 -1745.182223 -1603.515791
116594  gdb_116595                CCN=C1NC(=O)CO1       5.33740    0.840440    0.761010   1.3967   75.42 -0.2498 -0.0073  0.2425  1489.2330  0.136402 -455.203969 -455.195237 -455.194293 -455.239118  31.063 -1676.104777 -1685.733903 -1695.216819 -1561.404917
116595  gdb_116596                CCN=C1NCC(=O)N1       3.65716    0.963270    0.809790   1.2987   78.76 -0.2280 -0.0005  0.2275  1426.7178  0.148736 -435.324789 -435.315883 -435.314939 -435.359523  32.447 -1739.649476 -1750.057968 -1760.133880 -1617.951635
116596  gdb_116597                CCN=C1OCC(C)=C1       5.80426    0.778690    0.698470   3.5161   90.21 -0.2266 -0.0208  0.2057  1671.5507  0.169918 -403.184038 -403.174479 -403.173535 -403.220121  34.232 -1948.535299 -1960.312388 -1971.574292 -1814.929220
116597  gdb_116598                CCN=C1C=C(CO1)N       5.91075    0.786150    0.704600   5.0055   87.50 -0.2052  0.0004  0.2056  1620.0557  0.159374 -419.235855 -419.226577 -419.225633 -419.270950  34.101 -1832.446762 -1843.511000 -1854.179908 -1704.598078
116598  gdb_116599                 CCN=C1CC(C)CO1       5.33397    0.762480    0.691200   2.9686   86.98 -0.2402  0.0328  0.2730  1720.8821  0.193995 -404.381135 -404.371362 -404.370418 -404.416871  35.624 -2071.872821 -2085.292728 -2097.740624 -1924.678035
116599  gdb_116600                 CCN=C1CC(O)CO1       4.00907    0.850400    0.800510   3.8394   79.43 -0.2409  0.0314  0.2723  1529.6418  0.170259 -440.303172 -440.293696 -440.292752 -440.339188  34.298 -1886.617104 -1898.445648 -1909.707552 -1752.712958
116600  gdb_116601                 CCN=C1CCC(C)O1       3.77439    0.879460    0.774460   2.9872   86.36 -0.2390  0.0328  0.2718  1585.4292  0.193954 -404.384552 -404.374810 -404.373866 -404.420309  35.640 -2074.017019 -2087.456379 -2099.904275 -1926.835410
116601  gdb_116602                 CCN=C1COC(C)O1       3.72669    0.903950    0.801340   1.6521   79.12 -0.2512  0.0244  0.2756  1511.4870  0.169810 -440.306933 -440.297349 -440.296404 -440.342707  34.108 -1888.977165 -1900.737939 -1911.999215 -1754.921162
116602  gdb_116603                 CCN=C1NC(C)CO1       3.66516    0.892480    0.846120   3.4274   83.63 -0.2154  0.0635  0.2788  1507.6883  0.183074 -420.434777 -420.425167 -420.424223 -420.470416  34.936 -1956.929487 -1969.562498 -1981.417398 -1816.051207
116603  gdb_116604                 CCN=C1NCC1(C)O       2.98977    0.958690    0.865610   2.1360   83.25 -0.2287  0.0301  0.2588  1476.2816  0.180416 -420.402557 -420.392096 -420.391152 -420.438601  37.795 -1936.711147 -1948.810148 -1960.665048 -1796.087008
116604  gdb_116605               CCN=C1C(CO1)(C)C       2.90527    0.969600    0.901010   2.0185   86.36 -0.2453  0.0350  0.2803  1476.1035  0.192255 -404.359197 -404.348772 -404.347828 -404.395415  37.441 -2058.106528 -2071.117300 -2083.565196 -1911.214201
116605  gdb_116606                 CCN=C1OCC1(C)O       2.99645    0.973070    0.898760   0.9647   79.22 -0.2513  0.0219  0.2732  1433.9412  0.168425 -440.283979 -440.273716 -440.272771 -440.320160  36.399 -1874.573323 -1885.908018 -1897.169295 -1740.772717
116606  gdb_116607                 CCN=C1NCC11CO1       3.29434    0.980430    0.815140   3.5178   81.41 -0.2291  0.0116  0.2408  1457.8088  0.158201 -419.169243 -419.160044 -419.159099 -419.204029  33.412 -1790.647132 -1801.760944 -1812.429225 -1662.604548
116607  gdb_116608               CCN=C1C2(CC2)CO1       3.20530    1.006210    0.853900   2.1867   84.58 -0.2413  0.0286  0.2699  1441.9503  0.170353 -403.133084 -403.123859 -403.122915 -403.168192  33.588 -1916.561206 -1928.547883 -1939.809787 -1782.343306
116608  gdb_116609                 CCN=C1OCC11CN1       3.22575    1.013740    0.854010   0.9960   81.05 -0.2466  0.0149  0.2615  1416.9536  0.159271 -419.174184 -419.165151 -419.164207 -419.209095  32.605 -1793.747654 -1804.965633 -1815.634541 -1665.783509
116609  gdb_116610                 CCN=C1OCC11CO1       3.33570    0.994180    0.844160   2.2078   77.45 -0.2559  0.0043  0.2602  1414.6537  0.146215 -439.051220 -439.042267 -439.041323 -439.086152  31.964 -1728.857576 -1739.237202 -1749.313114 -1607.644173
116610  gdb_116611                  CCN=C1OCC1C#C       2.66794    1.031420    0.809160   1.7470   82.11 -0.2527  0.0192  0.2719  1454.3779  0.145729 -401.907620 -401.898130 -401.897186 -401.943194  33.724 -1775.423136 -1785.466418 -1795.542330 -1654.868617
116611  gdb_116612                  CCN=C1OCC1C#N       2.69346    1.033370    0.813360   3.7556   77.14 -0.2713 -0.0008  0.2706  1424.9010  0.135469 -418.012832 -418.003715 -418.002771 -418.048162  31.649 -1692.840442 -1702.228604 -1711.711520 -1578.510185
116612  gdb_116613                  CCN=C1CCN1C=O       2.23141    1.279860    0.875000   1.7088   82.36 -0.2485 -0.0230  0.2255  1348.4744  0.158880 -419.227596 -419.218259 -419.217314 -419.262550  33.097 -1827.264165 -1838.291381 -1848.959661 -1699.327002
116613  gdb_116614                  CCN=C1OCC1C=O       2.99398    0.958300    0.813580   1.8891   77.10 -0.2558 -0.0380  0.2178  1456.0141  0.145800 -439.088056 -439.078606 -439.077661 -439.124401  32.448 -1751.972498 -1762.040252 -1772.115536 -1631.645764
116614  gdb_116615                   CCN=C1NCC1OC       2.72748    1.010000    0.795500   2.0482   83.81 -0.2188  0.0292  0.2480  1514.5259  0.181103 -420.383179 -420.372814 -420.371870 -420.419654  36.285 -1924.551278 -1936.710520 -1948.565420 -1784.197595
116615  gdb_116616                   CCN=C1OCC1CC       2.21115    1.100820    0.796870   1.9764   86.39 -0.2463  0.0306  0.2769  1535.3227  0.193215 -404.355903 -404.345669 -404.344725 -404.392496  36.274 -2056.039514 -2069.170139 -2081.618035 -1909.382503
116616  gdb_116617                   CCN=C1OCC1CO       2.22001    1.186790    0.840810   2.2746   79.09 -0.2556  0.0191  0.2747  1421.0230  0.170592 -440.279500 -440.269893 -440.268948 -440.315187  34.266 -1871.762711 -1883.509052 -1894.770328 -1737.652115
116617  gdb_116618                   CCN=C1OCC1NC       2.32907    1.107090    0.811440   2.3695   83.34 -0.2276  0.0267  0.2543  1492.7182  0.182055 -420.388443 -420.378392 -420.377448 -420.424645  35.476 -1927.854485 -1940.210765 -1952.065665 -1787.329492
116618  gdb_116619                   CCN=C1OCC1OC       2.41873    1.082840    0.806460   1.2327   79.78 -0.2435  0.0182  0.2617  1482.2914  0.169293 -440.266464 -440.256490 -440.255546 -440.302665  34.659 -1863.582503 -1875.098548 -1886.360452 -1729.794447
116619  gdb_116620                 CCN=C1NCC2OC12       4.00887    1.044680    0.918280   3.2757   79.33 -0.2223  0.0192  0.2415  1320.0645  0.159830 -419.197556 -419.188871 -419.187927 -419.231672  32.144 -1808.413795 -1819.850146 -1830.519054 -1679.950780
116620  gdb_116621                 CCN=C1OCC2CC12       4.36791    0.950730    0.848760   2.8197   83.89 -0.2380  0.0285  0.2665  1434.0342  0.171789 -403.158505 -403.149872 -403.148928 -403.192808  32.232 -1932.513112 -1944.871274 -1956.133178 -1797.790067
116621  gdb_116622                 CCN=C1OCC2CN12       4.38891    0.987160    0.875830   3.5249   80.16 -0.2434  0.0304  0.2737  1382.3103  0.159910 -419.195106 -419.186587 -419.185643 -419.229328  31.313 -1806.876397 -1818.416916 -1829.085824 -1678.479898
116622  gdb_116623                 CCN=C1OCC2NC12       4.50560    0.948310    0.843200   3.3392   80.53 -0.2366  0.0191  0.2557  1418.3536  0.160248 -419.195375 -419.186860 -419.185916 -419.229790  31.464 -1807.045197 -1818.588225 -1829.257133 -1678.769808
116623  gdb_116624                 CCN=C1OCC2OC12       4.56521    0.951230    0.848240   2.8348   76.67 -0.2493  0.0054  0.2547  1393.7216  0.147446 -439.077230 -439.068819 -439.067875 -439.111547  30.691 -1745.179085 -1755.898821 -1765.974733 -1623.579764
116624  gdb_116625                CCN=C1C(=CCO1)C       2.94148    1.084820    0.808390   2.6569   87.69 -0.2293 -0.0190  0.2102  1459.4003  0.170050 -403.184519 -403.174977 -403.174032 -403.220036  34.209 -1948.837131 -1960.624888 -1971.886164 -1814.875882
116625  gdb_116626                  CCN=C1CC=CCO1       3.83492    1.011380    0.860580   2.4950   84.78 -0.2382  0.0144  0.2526  1402.4904  0.171052 -403.165208 -403.156014 -403.155069 -403.200869  33.129 -1936.719305 -1948.725434 -1959.986711 -1802.848417
116626  gdb_116627                CCN=C1C(=O)CCN1       2.90151    1.129320    0.883300   5.0785   81.30 -0.2271 -0.0492  0.1779  1357.7094  0.159564 -419.237415 -419.228218 -419.227273 -419.272168  33.166 -1833.425676 -1844.540743 -1855.209023 -1705.362384
116627  gdb_116628                CCN=C1C(=O)CCO1       3.21028    1.040850    0.806470   4.0058   78.33 -0.2484 -0.0641  0.1843  1429.9976  0.146678 -439.116180 -439.107081 -439.106137 -439.151868  32.004 -1769.620561 -1779.908571 -1789.984483 -1648.881554
116628  gdb_116629                  CCN=C1OCOC1=N       3.34686    1.053400    0.825180   3.5424   76.03 -0.2644 -0.0386  0.2259  1385.7144  0.135684 -455.162789 -455.153906 -455.152962 -455.198398  30.904 -1650.263956 -1659.798328 -1669.281244 -1535.852750
116629  gdb_116630                CCN=C1C(=O)OCO1       3.36101    1.054160    0.828580   4.2534   70.88 -0.2717 -0.0547  0.2170  1364.4583  0.123701 -475.063121 -475.054451 -475.053506 -475.098347  29.902 -1599.992328 -1608.771806 -1617.661099 -1492.078350
116630  gdb_116631                   CCN=C1OCCC1C       3.14654    0.988170    0.821310   2.7631   85.97 -0.2398  0.0300  0.2697  1507.1729  0.194255 -404.379806 -404.370022 -404.369078 -404.415485  35.517 -2071.038861 -2084.451866 -2096.899762 -1923.808307
116631  gdb_116632                   CCN=C1OCCC1O       2.87212    1.093760    0.848090   2.2070   79.13 -0.2542  0.0223  0.2765  1410.7518  0.171203 -440.306126 -440.296819 -440.295875 -440.341774  33.829 -1888.470765 -1900.405359 -1911.667263 -1754.335696
116632  gdb_116633                   CCN=C1OCOC1C       3.20547    1.009490    0.849180   1.2257   78.98 -0.2513  0.0226  0.2740  1437.4098  0.170212 -440.303228 -440.293604 -440.292660 -440.338993  33.978 -1886.652244 -1898.387917 -1909.649822 -1752.590594
116633  gdb_116634                  CCN=C1C=CCCO1       4.46800    0.914650    0.784970   2.9972   89.14 -0.2339 -0.0268  0.2070  1504.2575  0.171637 -403.174543 -403.165659 -403.164715 -403.208988  32.888 -1942.577101 -1954.777759 -1966.039663 -1807.943163
116634  gdb_116635                   CCN=C1CCCCO1       3.71175    0.960030    0.830310   2.6551   86.77 -0.2378  0.0243  0.2621  1484.7512  0.195503 -404.375226 -404.365959 -404.365015 -404.410625  34.379 -2068.164870 -2081.902297 -2094.350193 -1920.758613
116635  gdb_116636                   CCN=C1CCOCO1       3.99675    0.952310    0.831640   1.4170   79.39 -0.2462  0.0154  0.2616  1438.1375  0.171868 -440.297241 -440.288309 -440.287365 -440.332207  32.610 -1882.895348 -1895.065257 -1906.327161 -1748.332318
116636  gdb_116637                   CCN=C1CNCCO1       3.83195    0.953220    0.827980   2.3673   83.28 -0.2222  0.0206  0.2427  1464.9219  0.184271 -420.410134 -420.400957 -420.400013 -420.445494  33.730 -1941.465783 -1954.370505 -1966.225405 -1800.412427
116637  gdb_116638                   CCN=C1COCCO1       3.88533    0.962250    0.837980   2.3343   79.72 -0.2406  0.0178  0.2585  1433.9584  0.171445 -440.288168 -440.279101 -440.278157 -440.323564  32.853 -1877.201959 -1889.287154 -1900.549058 -1742.908758
116638  gdb_116639          CNC=[NH+][C-](C#N)C#N       2.76480    0.866040    0.663730  10.9989   93.04 -0.1816 -0.0479  0.1337  1607.0794  0.112216 -412.977086 -412.967165 -412.966221 -413.013055  33.228 -1509.877015 -1516.982927 -1525.279851 -1408.958508
116639  gdb_116640                 COC=NC(C#C)C#C       2.65972    0.853210    0.673970   3.4853   82.47 -0.2569  0.0041  0.2610  1638.3863  0.119430 -400.653088 -400.642815 -400.641871 -400.689630  35.385 -1616.044635 -1623.819472 -1632.709392 -1509.468507
116640  gdb_116641                CC(C)(C#C)N=COC       2.89747    0.845440    0.785760   3.1061   86.60 -0.2474  0.0153  0.2626  1582.5210  0.166097 -403.105778 -403.094738 -403.093794 -403.142669  39.190 -1899.426445 -1910.274193 -1921.536097 -1766.327393
116641  gdb_116642                CC(C)(C#N)N=COC       2.94180    0.843780    0.788070   5.8955   81.26 -0.2686 -0.0020  0.2666  1555.9465  0.155868 -419.214491 -419.203794 -419.202849 -419.251183  37.120 -1819.040659 -1829.214463 -1839.882743 -1692.194108
116642  gdb_116643                CC(C)(C=O)N=COC       3.24378    0.781960    0.756890   3.9856   81.29 -0.2383 -0.0194  0.2189  1617.6031  0.166108 -440.290112 -440.279047 -440.278103 -440.327480  38.055 -1878.421836 -1889.253269 -1900.515173 -1745.366083
116643  gdb_116644                 CCC(C)(C)N=COC       3.38176    0.727250    0.713520   2.6205   91.25 -0.2433  0.0269  0.2702  1783.6089  0.213512 -405.551730 -405.540024 -405.539080 -405.589293  41.744 -2178.580099 -2192.564137 -2206.198025 -2019.160810
116644  gdb_116645                 CC(C)(CO)N=COC       3.62501    0.721260    0.714180   2.1825   83.85 -0.2456  0.0237  0.2693  1720.4675  0.189984 -441.475857 -441.464291 -441.463347 -441.513232  40.564 -1994.635875 -2006.930032 -2019.377928 -1848.213553
116645  gdb_116646                  COC=NC(C)C#CC       1.88508    0.925250    0.649130   3.2349   88.27 -0.2416  0.0246  0.2663  1771.9128  0.167029 -403.120175 -403.108658 -403.107713 -403.159452  38.153 -1908.460692 -1919.009118 -1930.270395 -1776.858877
116646  gdb_116647                CCN=CN(C)C(=O)C       3.05193    0.887660    0.699580   3.1493   86.91 -0.2382 -0.0100  0.2282  1632.9278  0.180592 -420.447623 -420.436921 -420.435976 -420.483910  37.723 -1964.990468 -1976.938239 -1988.792512 -1824.518813
116647  gdb_116648                CCN=CN(C)C(=O)N       3.27312    0.879360    0.702760   2.7028   82.60 -0.2311  0.0142  0.2453  1615.4243  0.170194 -436.512469 -436.502079 -436.501134 -436.548225  37.223 -1857.077745 -1868.332119 -1879.593395 -1722.650257
116648  gdb_116649         CNC=[NH+]C(C)C([O-])=O       3.55150    0.737660    0.664290   7.3379   79.39 -0.2316  0.0082  0.2398  1720.0614  0.157694 -456.388813 -456.378418 -456.377474 -456.425540  35.829 -1791.753431 -1802.116114 -1812.785022 -1664.672818
116649  gdb_116650                COC=NC(C)C(C)=O       3.12291    0.862820    0.762950   1.8681   80.48 -0.2307 -0.0167  0.2140  1583.3222  0.166745 -440.297290 -440.286142 -440.285197 -440.334748  37.692 -1882.926096 -1893.705445 -1904.966722 -1749.926818
116650  gdb_116651                COC=NC(C)C(N)=O       2.61977    0.923360    0.818400   1.9524   76.84 -0.2294  0.0191  0.2485  1499.9725  0.156664 -456.370482 -456.359488 -456.358544 -456.408224  37.179 -1780.250563 -1790.237369 -1800.906277 -1653.806872
116651  gdb_116652                 COC=NC(C)C(C)C       3.52142    0.717150    0.678430   2.6292   90.78 -0.2439  0.0255  0.2694  1820.2360  0.213992 -405.550279 -405.538588 -405.537644 -405.588007  41.250 -2177.669583 -2191.663034 -2205.296922 -2018.353833
116652  gdb_116653                 COC=NC(C)C(C)O       3.54434    0.696120    0.662600   4.3650   84.95 -0.2442  0.0118  0.2560  1822.2202  0.190880 -441.484904 -441.473665 -441.472721 -441.522184  39.463 -2000.312949 -2012.812301 -2025.260197 -1853.831013
116653  gdb_116654                 COC=NC(C)C1CC1       2.78928    0.857390    0.720510   2.9060   87.99 -0.2480  0.0199  0.2680  1669.6778  0.191955 -404.331219 -404.320641 -404.319697 -404.368139  37.342 -2040.550081 -2053.464844 -2065.912740 -1894.098266
116654  gdb_116655                 COC=NC(C)C1CN1       3.12614    0.771720    0.659530   4.0804   84.42 -0.2376  0.0170  0.2546  1749.0225  0.180604 -420.371032 -420.360557 -420.359613 -420.407931  36.478 -1916.928926 -1929.019142 -1940.874042 -1776.841307
116655  gdb_116656                 COC=NC(C)C1CO1       4.23176    0.701870    0.630790   3.1821   80.69 -0.2497  0.0172  0.2669  1783.4365  0.168019 -440.250089 -440.239736 -440.238792 -440.286888  35.724 -1853.307043 -1864.585263 -1875.847167 -1719.894237
116656  gdb_116657                  COC=NC(C)CC#C       1.85524    1.123140    0.749600   2.3686   85.18 -0.2399  0.0242  0.2641  1557.4922  0.166984 -403.107938 -403.097019 -403.096075 -403.144821  38.108 -1900.781864 -1911.705541 -1922.967445 -1767.677793
116657  gdb_116658                  COC=NC(C)CC#N       2.00692    1.047850    0.725800   3.1219   80.72 -0.2609  0.0096  0.2704  1573.7830  0.156699 -419.222498 -419.211916 -419.210972 -419.259650  35.914 -1824.065124 -1834.311091 -1844.979999 -1697.507226
116658  gdb_116659                  COC=NC(C)CC=O       3.05000    0.705960    0.594930   5.6349   81.72 -0.2326 -0.0115  0.2211  1859.4171  0.166911 -440.285815 -440.274823 -440.273879 -440.323985  36.889 -1875.725430 -1886.602671 -1897.864575 -1743.172939
116659  gdb_116660                 CNC=NC(C=O)C#N       2.82722    0.934850    0.743780   5.8449   74.70 -0.2384 -0.0362  0.2021  1487.2949  0.121499 -434.079820 -434.069419 -434.068475 -434.117170  33.832 -1586.271843 -1593.965104 -1602.855024 -1479.586528
116660  gdb_116661                 COC=NC(C=O)C#C       2.77882    0.874810    0.699740   5.2618   76.73 -0.2469 -0.0365  0.2104  1569.5139  0.119470 -437.839164 -437.828788 -437.827844 -437.876435  34.360 -1596.133147 -1603.842723 -1612.732643 -1489.758449
116661  gdb_116662                 COC=NC(C=O)C#N       3.05279    0.867360    0.725730   4.1555   70.86 -0.2649 -0.0459  0.2189  1518.1448  0.109023 -453.945245 -453.935261 -453.934317 -453.982179  32.329 -1514.095758 -1521.162137 -1529.459061 -1413.886964
116662  gdb_116663                 CCN=CN(C=N)C=N       2.62401    0.966780    0.712690   0.8069   86.69 -0.2343 -0.0128  0.2215  1579.8873  0.159282 -415.397138 -415.387304 -415.386359 -415.432487  34.764 -1772.778186 -1783.492902 -1794.161183 -1644.728699
116663  gdb_116664                 CCN=CN(C=N)C=O       2.65415    0.958080    0.710120   2.1531   80.96 -0.2539 -0.0290  0.2250  1561.3648  0.146671 -435.294520 -435.284802 -435.283858 -435.329941  33.886 -1720.655406 -1730.554360 -1740.630272 -1599.388664
116664  gdb_116665                 CCN=CN(C=O)C=O       3.57679    0.820820    0.673160   5.8120   76.52 -0.2561 -0.0435  0.2126  1618.4521  0.133254 -455.179915 -455.170090 -455.169146 -455.215647  33.379 -1661.010675 -1669.953934 -1679.436850 -1546.676653
116665  gdb_116666                 CNC=NC(C=O)C=O       2.78208    0.913170    0.739020   4.0063   75.44 -0.2274 -0.0392  0.1882  1515.2059  0.131983 -455.154748 -455.144390 -455.143446 -455.191371  34.503 -1645.218156 -1653.826952 -1663.309868 -1531.443245
116666  gdb_116667                  CCC(N=COC)C#C       2.14400    0.964940    0.696300   2.5297   86.29 -0.2486  0.0190  0.2677  1660.8707  0.167019 -403.108995 -403.097946 -403.097002 -403.146269  38.084 -1901.445141 -1912.287242 -1923.549146 -1768.586426
116667  gdb_116668                  CCC(N=COC)C#N       2.15274    0.918510    0.676980   5.7727   81.79 -0.2733 -0.0063  0.2670  1673.3722  0.156618 -419.215821 -419.205134 -419.204190 -419.253170  35.990 -1819.875246 -1830.055325 -1840.724233 -1693.440968
116668  gdb_116669                  COC=NC(CN)C#N       2.24368    0.918040    0.683140   5.4733   78.27 -0.2505 -0.0049  0.2456  1633.4333  0.146258 -435.258637 -435.248164 -435.247220 -435.295668  35.320 -1698.138500 -1707.563686 -1717.639598 -1577.882048
116669  gdb_116670                  COC=NC(CO)C#C       2.36401    0.968830    0.793340   3.0889   78.19 -0.2508  0.0095  0.2603  1499.6400  0.143996 -439.031657 -439.021045 -439.020101 -439.068463  36.384 -1716.581617 -1725.920206 -1735.996118 -1596.544166
116670  gdb_116671                  COC=NC(CO)C#N       2.41265    0.974290    0.804520   3.2049   73.32 -0.2709 -0.0066  0.2642  1465.0927  0.133745 -455.139672 -455.129412 -455.128468 -455.176288  34.333 -1635.757831 -1644.428123 -1653.911039 -1521.978526
116671  gdb_116672                  CCC(C=O)N=COC       2.24563    0.953750    0.698840   2.5686   81.67 -0.2432 -0.0243  0.2189  1649.7759  0.166686 -440.287975 -440.276981 -440.276037 -440.325703  36.886 -1877.080849 -1887.956835 -1899.218739 -1744.250999
116672  gdb_116673                  CCN=CN(CC)C=O       2.80530    0.848130    0.690460   3.9123   85.94 -0.2392 -0.0162  0.2230  1691.4939  0.180810 -420.439911 -420.429258 -420.428314 -420.476916  37.062 -1960.151118 -1972.129638 -1983.984538 -1820.130015
116673  gdb_116674                  COC=NC(CO)C=O       2.75381    0.904470    0.754580   3.8800   74.20 -0.2477 -0.0278  0.2199  1536.2906  0.143957 -476.213073 -476.202627 -476.201683 -476.250214  34.915 -1693.745937 -1703.188065 -1713.263977 -1573.662678
116674  gdb_116675                   CCC(CC)N=COC       1.79487    0.992510    0.682140   2.6535   91.14 -0.2470  0.0233  0.2703  1762.6575  0.214117 -405.555869 -405.544065 -405.543120 -405.594232  40.706 -2181.177358 -2195.099901 -2208.733161 -2022.260077
116675  gdb_116676                   CCC(CO)N=COC       2.15535    0.892400    0.690110   4.3717   84.21 -0.2455  0.0108  0.2563  1715.4351  0.191369 -441.479987 -441.468708 -441.467764 -441.517994  38.788 -1997.227488 -2009.701739 -2022.149635 -1851.201751
116676  gdb_116677                   COC=NC(CO)CO       2.51971    0.935390    0.855180   1.2830   75.49 -0.2392  0.0144  0.2536  1475.9101  0.169306 -477.402107 -477.391649 -477.390705 -477.438416  36.598 -1812.023854 -1823.235557 -1834.497461 -1678.047545
116677  gdb_116678                 COC=NC1(C)CC1C       2.67400    0.963690    0.810180   2.9902   87.06 -0.2253  0.0165  0.2419  1535.0247  0.190883 -404.331864 -404.321002 -404.320058 -404.368472  38.572 -2040.954825 -2053.691375 -2066.139271 -1894.307226
116678  gdb_116679                 COC=NC1(C)CC1O       3.12213    0.865800    0.747510   4.4783   82.91 -0.2237  0.0096  0.2334  1581.1829  0.167889 -440.260889 -440.250658 -440.249714 -440.296693  36.871 -1860.084141 -1871.438916 -1882.700820 -1726.046963
116679  gdb_116680                 CC1(CCC1)N=COC       3.54986    0.816910    0.768650   2.7320   87.50 -0.2407  0.0237  0.2645  1615.6842  0.192172 -404.335444 -404.325213 -404.324269 -404.371673  36.921 -2043.201307 -2056.333815 -2068.781711 -1896.315883
116680  gdb_116681                 CC1(COC1)N=COC       3.59613    0.819270    0.767680   3.3132   79.94 -0.2428  0.0128  0.2556  1568.8993  0.168359 -440.253074 -440.243036 -440.242092 -440.289034  35.140 -1855.180158 -1866.656042 -1877.917946 -1721.240872
116681  gdb_116682                 CCC1(CC1)N=COC       2.76155    0.882630    0.742590   2.8515   87.77 -0.2302  0.0191  0.2493  1641.5406  0.191475 -404.330920 -404.320228 -404.319284 -404.367843  37.885 -2040.362456 -2053.205683 -2065.653579 -1893.912523
116682  gdb_116683                 COC=NC1(CC1)CO       2.82181    0.890240    0.743730   4.5566   80.89 -0.2415  0.0082  0.2497  1582.7330  0.168625 -440.254967 -440.244746 -440.243802 -440.291255  36.143 -1856.368032 -1867.729083 -1878.990987 -1722.634569
116683  gdb_116684                COC=NC1(CC1)C#C       2.89066    0.963510    0.769900   2.2601   85.12 -0.2263  0.0199  0.2461  1501.1870  0.144289 -401.892210 -401.882327 -401.881383 -401.927760  35.307 -1765.753223 -1775.549893 -1785.625805 -1645.183643
116684  gdb_116685                COC=NC1(CC1)C#N       2.96839    0.963570    0.775330   1.9624   79.95 -0.2483  0.0035  0.2518  1472.9465  0.134125 -418.000271 -417.990739 -417.989795 -418.035699  33.137 -1684.958301 -1694.086047 -1703.568963 -1570.689540
116685  gdb_116686                COC=NC1(CC1)C=O       2.97745    0.969150    0.778930   0.1942   80.45 -0.2331 -0.0202  0.2129  1481.1677  0.144791 -439.074059 -439.064341 -439.063397 -439.109605  33.918 -1743.189254 -1753.088836 -1763.164748 -1622.361141
116686  gdb_116687               COC=NC12CC(C1)C2       4.97953    0.791310    0.770550   2.9355   85.93 -0.2447  0.0167  0.2614  1563.8671  0.170644 -403.093307 -403.084489 -403.083545 -403.128000  32.428 -1891.600780 -1903.842853 -1915.104757 -1757.122464
116687  gdb_116688               COC=NC12CN(C1)C2       5.19603    0.781940    0.761120   3.7065   81.77 -0.2314  0.0085  0.2399  1553.5634  0.159119 -419.117755 -419.109021 -419.108077 -419.152539  31.550 -1758.337949 -1769.743552 -1780.412460 -1630.294110
116688  gdb_116689                 COC=NC12CC1CC2       4.65567    0.797620    0.732990   2.7169   87.63 -0.2162  0.0201  0.2363  1603.4253  0.169982 -403.112568 -403.103384 -403.102440 -403.147372  33.510 -1903.687231 -1915.699636 -1926.961540 -1769.278568
116689  gdb_116690                 COC=NC12CC1OC2       4.91035    0.790670    0.726110   3.2037   79.70 -0.2201  0.0107  0.2308  1565.2371  0.145732 -439.023972 -439.014996 -439.014052 -439.058731  32.043 -1711.759211 -1722.124404 -1732.200316 -1590.437248
116690  gdb_116691                 COC=NC1C(C)C1C       3.28915    0.750700    0.702350   2.6985   91.10 -0.2224  0.0220  0.2444  1751.7020  0.191310 -404.334189 -404.323197 -404.322253 -404.371446  38.158 -2042.413783 -2055.068757 -2067.516653 -1896.173438
116691  gdb_116692                 COC=NC1C(C)C1O       3.44104    0.764730    0.720650   4.4906   83.53 -0.2278  0.0069  0.2348  1670.7774  0.168055 -440.259224 -440.248719 -440.247775 -440.296099  36.476 -1859.039338 -1870.222176 -1881.484080 -1725.674223
116692  gdb_116693                 COC=NC1C(O)C1O       3.73602    0.758640    0.727220   4.4908   76.28 -0.2192  0.0029  0.2221  1617.5261  0.145081 -476.181123 -476.171316 -476.170371 -476.217187  34.445 -1673.697025 -1683.540131 -1693.615416 -1552.937938
116693  gdb_116694                 COC=NC1C2CC1C2       5.05568    0.810520    0.783280   2.8614   84.31 -0.2415  0.0197  0.2611  1534.8740  0.170840 -403.084608 -403.075828 -403.074884 -403.119385  32.049 -1886.142079 -1898.407998 -1909.669902 -1751.716474
116694  gdb_116695                 COC=NC1C2CC1N2       5.14334    0.801410    0.774590   3.1871   80.85 -0.2290  0.0124  0.2413  1521.9443  0.159305 -419.118694 -419.109971 -419.109026 -419.153487  31.400 -1758.927180 -1770.339686 -1781.007966 -1630.888988
116695  gdb_116696                 COC=NC1C2CC1O2       6.37301    0.703310    0.682410   3.5432   79.48 -0.2340  0.0088  0.2428  1664.3014  0.146147 -438.999715 -438.991048 -438.990104 -439.034323  31.033 -1696.537725 -1707.096819 -1717.172731 -1575.121009
116696  gdb_116697                 COC=NC1C2CCC12       3.80855    0.901360    0.847390   2.9010   82.79 -0.2305  0.0169  0.2475  1453.8361  0.170343 -403.103926 -403.094791 -403.093847 -403.138999  32.943 -1898.264298 -1910.307451 -1921.569355 -1764.024435
116697  gdb_116698                 COC=NC1C2COC12       3.79576    0.974940    0.891330   1.6928   75.60 -0.2185  0.0202  0.2387  1353.5938  0.146444 -439.019558 -439.010750 -439.009806 -439.054100  31.311 -1708.989386 -1719.460001 -1729.535913 -1587.531254
116698  gdb_116699                COC=NC1CC(=O)C1       8.27279    0.588910    0.572510   5.1688   80.21 -0.2345 -0.0142  0.2203  1896.3464  0.144726 -439.083851 -439.074314 -439.073370 -439.119760  33.178 -1749.333822 -1759.346983 -1769.422895 -1628.733495
116699  gdb_116700                 COC=NC1CC(C)C1       7.02421    0.570640    0.561960   2.8118   90.53 -0.2418  0.0224  0.2642  2064.9294  0.192403 -404.337324 -404.327045 -404.326100 -404.373872  36.476 -2044.381024 -2057.483412 -2069.930680 -1897.695775
116700  gdb_116701                 COC=NC1CC(O)C1       4.10163    0.747630    0.705050   4.7756   82.31 -0.2382  0.0120  0.2502  1671.7013  0.169622 -440.261981 -440.252369 -440.251425 -440.297743  34.544 -1860.769380 -1872.512584 -1883.774488 -1726.705848
116701  gdb_116702                 CN1CC(C1)N=COC       3.24494    0.857190    0.762050   2.7213   83.94 -0.2188  0.0168  0.2355  1589.2753  0.180905 -420.365859 -420.355641 -420.354697 -420.402682  35.350 -1913.682822 -1925.934308 -1937.789208 -1773.547512
116702  gdb_116703                 COC=NC1CC1(C)C       4.07444    0.677370    0.660420   2.7185   91.80 -0.2236  0.0222  0.2458  1843.0912  0.190869 -404.337792 -404.326969 -404.326025 -404.374438  38.508 -2044.674698 -2057.435721 -2069.883617 -1898.050945
116703  gdb_116704                 COC=NC1CC1(C)O       4.19169    0.677190    0.660250   1.6558   84.24 -0.2272  0.0199  0.2471  1788.4394  0.167183 -440.262339 -440.251788 -440.250844 -440.298723  37.402 -1860.994029 -1872.148001 -1883.409905 -1727.320806
116704  gdb_116705                  CCN=CN1CC1C#N       2.69053    1.016490    0.825700   2.3135   81.33 -0.2533 -0.0048  0.2485  1430.3456  0.146717 -398.109852 -398.100559 -398.099615 -398.144798  33.144 -1741.450427 -1751.616700 -1761.692612 -1620.141642
116705  gdb_116706                  COC=NC1CC1C#C       2.57806    1.079540    0.812210   2.5412   82.21 -0.2268  0.0133  0.2401  1420.5644  0.144550 -401.887061 -401.877159 -401.876215 -401.922874  34.900 -1762.522179 -1772.306927 -1782.382839 -1642.117634
116706  gdb_116707                  COC=NC1CC1C#N       2.63128    1.096540    0.824290   2.7834   77.18 -0.2506  0.0009  0.2515  1382.0603  0.134462 -417.996214 -417.986723 -417.985779 -418.031749  32.664 -1682.412497 -1691.565971 -1701.048887 -1568.210879
116707  gdb_116708                  COC=NC1CC1C=O       3.49098    0.711550    0.624520   5.3923   81.90 -0.2325 -0.0094  0.2231  1776.5180  0.144767 -439.072387 -439.062578 -439.061634 -439.108725  33.606 -1742.140059 -1751.982538 -1762.058450 -1621.808933
116708  gdb_116709                   CCC1CC1N=COC       4.14658    0.633490    0.579710   2.7900   91.57 -0.2256  0.0224  0.2480  2005.3766  0.191765 -404.333301 -404.322597 -404.321653 -404.370479  37.439 -2041.856555 -2054.692252 -2067.140148 -1895.566637
116709  gdb_116710                   COC=NC1CC1CO       2.81161    0.877270    0.750690   4.6966   80.07 -0.2424  0.0050  0.2474  1579.2243  0.169319 -440.253290 -440.243186 -440.242242 -440.289765  35.453 -1855.315700 -1866.750169 -1878.012073 -1721.699581
116710  gdb_116711                   COC=NC1CC1OC       2.65245    0.948950    0.745750   2.9339   80.56 -0.2274  0.0250  0.2524  1568.4436  0.167961 -440.239938 -440.229505 -440.228561 -440.276704  35.777 -1846.937200 -1858.165218 -1869.427122 -1713.503686
116711  gdb_116712                 COC=NC1CC2CC12       4.03042    0.876410    0.786000   2.8726   83.04 -0.2388  0.0247  0.2635  1505.7762  0.170380 -403.106962 -403.097861 -403.096917 -403.141839  33.028 -1900.169416 -1912.233904 -1923.495808 -1765.806561
116712  gdb_116713                 COC=NC1CC2NC12       3.83870    0.894720    0.856600   2.5424   79.70 -0.2253  0.0276  0.2529  1432.5145  0.158889 -419.143945 -419.134891 -419.133947 -419.179052  32.365 -1774.772410 -1785.977210 -1796.646118 -1646.931256
116713  gdb_116714                 COC=NC1CC2OC12       4.00573    0.918880    0.822200   1.9798   75.96 -0.2356  0.0216  0.2572  1422.9606  0.146046 -439.028537 -439.019613 -439.018669 -439.063394  31.593 -1714.623789 -1725.021613 -1735.097526 -1593.363323
116714  gdb_116715                 COC=NC1CN2CC12       4.18063    0.866010    0.781780   3.3429   79.11 -0.2314  0.0164  0.2478  1489.7958  0.158897 -419.143233 -419.134278 -419.133333 -419.178034  32.033 -1774.325623 -1785.592547 -1796.260828 -1646.292452
116715  gdb_116716                  COC=NC1CC=CC1       6.02071    0.678420    0.637940   2.8070   86.81 -0.2330  0.0229  0.2560  1778.8334  0.170465 -403.152753 -403.143410 -403.142466 -403.188290  33.246 -1928.903680 -1940.816311 -1952.078215 -1794.954982
116716  gdb_116717                  CCN=CN1CCC1=O       3.81192    0.859270    0.713740   4.6054   84.46 -0.2372 -0.0137  0.2235  1597.3707  0.158497 -419.228897 -419.219557 -419.218612 -419.263927  33.244 -1828.080554 -1839.105887 -1849.774168 -1700.191082
116717  gdb_116718                  COC=NC1CCC1=O       3.73106    0.873850    0.740130   0.6220   77.79 -0.2243 -0.0233  0.2010  1534.9394  0.145219 -439.081850 -439.072216 -439.071272 -439.118064  33.049 -1748.078177 -1758.030469 -1768.106381 -1627.669240
116718  gdb_116719                  COC=NC1CNC1=O       3.51533    0.910500    0.768320   1.0189   73.88 -0.2301  0.0142  0.2443  1470.4771  0.134913 -455.151510 -455.142033 -455.141089 -455.187501  32.121 -1643.186282 -1652.347914 -1661.830830 -1529.014785
116719  gdb_116720                  COC=NC1COC1=N       3.56917    0.897650    0.762950   1.0514   73.92 -0.2500  0.0119  0.2619  1478.1752  0.134992 -455.127464 -455.118247 -455.117303 -455.162933  31.580 -1628.097201 -1637.421985 -1646.904901 -1513.598144
116720  gdb_116721                  COC=NC1COC1=O       3.60094    0.901180    0.767040   1.9280   69.21 -0.2503  0.0006  0.2509  1455.4175  0.122930 -475.031281 -475.022180 -475.021235 -475.066846  30.585 -1580.012441 -1588.521463 -1597.410756 -1472.311189
116721  gdb_116722                   COC=NC1CCC1C       4.03911    0.728570    0.663910   2.8565   89.51 -0.2410  0.0207  0.2616  1780.6157  0.192576 -404.335009 -404.324724 -404.323779 -404.371646  36.395 -2042.928341 -2056.026963 -2068.474232 -1896.298940
116722  gdb_116723                   COC=NC1CCC1O       3.63464    0.800610    0.711100   3.7382   81.82 -0.2414  0.0103  0.2517  1641.5799  0.169585 -440.264516 -440.254739 -440.253795 -440.300462  34.778 -1862.360116 -1873.999780 -1885.261684 -1728.412045
116723  gdb_116724                   COC=NC1COC1C       4.07290    0.741950    0.669060   4.4662   81.77 -0.2379  0.0112  0.2492  1715.5193  0.168635 -440.258282 -440.248136 -440.247192 -440.295225  34.723 -1858.448225 -1869.856338 -1881.118242 -1725.125780
116724  gdb_116725                  COC=NC1CCC=C1       3.50175    0.871610    0.820140   2.8354   84.69 -0.2405  0.0184  0.2589  1505.1260  0.170784 -403.149313 -403.139946 -403.139002 -403.184901  33.211 -1926.745049 -1938.642620 -1949.904524 -1792.828354
116725  gdb_116726                   COC=NC1CCCC1       5.40339    0.652090    0.616640   2.7313   88.78 -0.2425  0.0246  0.2671  1884.3756  0.194187 -404.360460 -404.350414 -404.349469 -404.398478  34.892 -2058.899072 -2072.147670 -2084.594938 -1913.136262
116726  gdb_116727                   COC=NC1CCOC1       5.73164    0.662340    0.628250   3.5563   81.31 -0.2419  0.0179  0.2598  1802.6608  0.170767 -440.278582 -440.269026 -440.268082 -440.315226  33.028 -1871.186657 -1882.965001 -1894.226905 -1737.676587
116727  gdb_116728                   COC=NCC#CC#C       2.64518    0.724100    0.572530   2.4759   89.18 -0.2456 -0.0219  0.2237  1843.2559  0.120708 -400.681025 -400.670807 -400.669863 -400.717727  34.631 -1633.575354 -1641.384704 -1650.274624 -1527.099627
116728  gdb_116729                   COC=NCC#CC#N       2.65663    0.720630    0.570900   2.7432   82.34 -0.2689 -0.0496  0.2193  1813.8665  0.110554 -416.780812 -416.770974 -416.770030 -416.817472  32.320 -1547.588424 -1554.747046 -1563.043970 -1447.463715
116729  gdb_116730                   COC=NCC#CC=O       3.08957    0.632290    0.528320   3.3517   79.98 -0.2634 -0.0663  0.1972  1965.4903  0.120559 -437.846509 -437.836059 -437.835114 -437.884680  33.368 -1600.742201 -1608.405341 -1617.294633 -1494.932261
116730  gdb_116731                    CCC#CCN=COC       3.01266    0.614400    0.519810   3.3007   88.00 -0.2409  0.0254  0.2662  2138.8117  0.167937 -403.116047 -403.104832 -403.103887 -403.154883  37.262 -1905.870335 -1916.608269 -1927.869545 -1773.991788
116731  gdb_116732                    COC=NCC#CCO       2.27635    0.723430    0.569700   1.6152   80.13 -0.2483  0.0181  0.2664  1908.1514  0.144597 -439.033772 -439.022866 -439.021922 -439.072428  35.864 -1717.908799 -1727.062900 -1737.138812 -1599.032239
116732  gdb_116733                 CCN=CNC(=N)C#N       5.14546    0.659980    0.589200   2.4328   85.06 -0.2509 -0.0635  0.1874  1821.2347  0.135520 -414.206530 -414.196870 -414.195926 -414.242009  33.820 -1653.512570 -1662.559368 -1672.042284 -1538.915622
116733  gdb_116734                 CCN=CNC(=O)C#C       5.21168    0.664800    0.593910   1.9780   85.85 -0.2526 -0.0503  0.2022  1823.0021  0.133820 -418.004766 -417.994981 -417.994037 -418.040205  34.570 -1687.778954 -1696.747940 -1706.230856 -1573.517096
116734  gdb_116735                 CCN=COC(=O)C#C       5.97441    0.695310    0.660390   2.3506   77.10 -0.2630 -0.0503  0.2127  1693.8371  0.120303 -437.866091 -437.856233 -437.855289 -437.902264  33.773 -1613.030082 -1621.064707 -1629.954628 -1505.966379
116735  gdb_116736                 CCN=COC(=O)C#N       6.03765    0.692650    0.654860   5.1513   71.55 -0.2823 -0.0771  0.2053  1672.0889  0.109719 -453.964654 -453.955115 -453.954171 -454.000547  31.975 -1526.275080 -1533.620701 -1541.917625 -1425.413049
116736  gdb_116737                 COC=NCC(=O)C#C       5.88736    0.678410    0.627480   2.8013   78.34 -0.2519 -0.0605  0.1913  1723.1339  0.119860 -437.846902 -437.836642 -437.835697 -437.883920  34.074 -1600.988812 -1608.771179 -1617.660471 -1494.455354
116737  gdb_116738                 COC=NCC(=O)C#N       6.15104    0.617380    0.591880   5.4340   73.21 -0.2731 -0.0843  0.1888  1805.2489  0.109083 -453.946752 -453.936732 -453.935788 -453.984571  32.244 -1515.041414 -1522.085203 -1530.382127 -1415.387965
116738  gdb_116739                 CCN=CNC(=N)C=O       5.67251    0.619000    0.561970   1.9039   84.50 -0.2396 -0.0837  0.1559  1916.4956  0.146135 -435.282350 -435.272482 -435.271538 -435.318093  34.488 -1713.018621 -1722.823449 -1732.899361 -1591.953937
116739  gdb_116740                 CCN=CNC(=O)C=O       4.16929    0.701770    0.605150   1.2297   79.01 -0.2560 -0.0919  0.1642  1783.5490  0.134150 -455.184964 -455.175355 -455.174411 -455.220451  33.286 -1664.178968 -1673.257769 -1682.740685 -1549.691206
116740  gdb_116741                 CCN=COC(=O)C=O       4.38897    0.717090    0.621110   2.5689   72.53 -0.2653 -0.0979  0.1674  1733.6707  0.120678 -475.045939 -475.036227 -475.035283 -475.082115  32.649 -1589.210468 -1597.336082 -1606.226002 -1481.892624
116741  gdb_116742                 COC=NCC(=O)C=O       5.31138    0.640310    0.597790   3.4413   72.17 -0.2450 -0.0960  0.1490  1801.8720  0.119765 -475.022247 -475.012004 -475.011060 -475.060705  33.005 -1574.343525 -1582.135932 -1591.025852 -1468.457656
116742  gdb_116743                  CCC(=O)CN=COC       4.62661    0.661720    0.625030   2.4309   81.24 -0.2357 -0.0138  0.2218  1860.5811  0.167280 -440.295158 -440.284123 -440.283179 -440.333402  36.784 -1881.588247 -1892.438505 -1903.700409 -1749.082191
116743  gdb_116744                  CCN=CNC(=N)OC       5.50886    0.621620    0.564490   2.4923   84.92 -0.2236  0.0151  0.2387  1984.4605  0.169690 -436.480417 -436.469920 -436.468976 -436.516842  36.792 -1836.964827 -1848.152057 -1859.413961 -1702.957142
116744  gdb_116745                  CCC(=O)NC=NCC       5.39799    0.603930    0.550520   1.7239   87.31 -0.2432 -0.0072  0.2360  2062.5763  0.180799 -420.456324 -420.445543 -420.444599 -420.493664  37.530 -1970.450424 -1982.348622 -1994.203522 -1830.639536
116745  gdb_116746                  CCN=CNC(=O)CO       5.56773    0.602040    0.548830   2.6227   80.22 -0.2555 -0.0212  0.2343  1988.8988  0.157684 -456.378677 -456.368484 -456.367540 -456.414890  35.705 -1785.392999 -1795.882440 -1806.551348 -1657.989847
116746  gdb_116747                  CCN=CNC(=O)NC       5.57291    0.617020    0.561370   2.7307   85.01 -0.2332  0.0165  0.2496  1999.0626  0.169581 -436.513671 -436.502649 -436.501704 -436.551702  37.429 -1857.832011 -1868.689799 -1879.951076 -1724.832106
116747  gdb_116748                  CCN=CNC(=O)OC       5.65611    0.626230    0.569790   1.0035   80.30 -0.2445  0.0050  0.2495  1951.5529  0.157859 -456.393412 -456.383049 -456.382105 -456.429858  35.500 -1794.639344 -1805.022108 -1815.691016 -1667.382402
116748  gdb_116749                  CCC(=O)OC=NCC       5.45644    0.628160    0.571210   0.1776   81.54 -0.2539 -0.0132  0.2407  1986.4827  0.167807 -440.328179 -440.317537 -440.316593 -440.365306  36.574 -1902.309221 -1913.406090 -1924.667994 -1769.102238
116749  gdb_116750                  CCN=COC(=O)CN       5.53138    0.623260    0.567640   1.3174   77.67 -0.2500 -0.0168  0.2332  1955.2697  0.157205 -456.369682 -456.359135 -456.358190 -456.406689  36.053 -1779.748556 -1790.015858 -1800.684139 -1652.843646
116750  gdb_116751                  CCN=COC(=O)CO       5.63286    0.625230    0.568700   2.3531   74.46 -0.2668 -0.0266  0.2402  1916.5768  0.144469 -476.248251 -476.238012 -476.237067 -476.284775  35.036 -1715.820449 -1725.392471 -1735.467756 -1595.350016
116751  gdb_116752                  CCN=COC(=O)NC       5.61619    0.642950    0.583180   1.5630   79.14 -0.2496  0.0135  0.2631  1922.4750  0.157313 -456.389187 -456.378599 -456.377655 -456.426221  35.901 -1791.988119 -1802.229693 -1812.898601 -1665.100152
116752  gdb_116753                  CNC(=O)CN=COC       4.68728    0.670900    0.614870   2.0444   78.68 -0.2370  0.0124  0.2494  1838.1413  0.156880 -456.363857 -456.352841 -456.351897 -456.402473  36.106 -1776.093316 -1786.066317 -1796.735225 -1650.198068
116753  gdb_116754                  COC=NCC(=N)OC       4.91534    0.658430    0.587020   3.7384   78.09 -0.2349  0.0256  0.2606  1875.5762  0.156429 -456.330351 -456.319537 -456.318592 -456.368553  35.810 -1755.067999 -1765.167757 -1775.836037 -1628.912963
116754  gdb_116755                  COC=NCC(=O)CO       4.92812    0.641070    0.585870   3.3182   74.18 -0.2530 -0.0292  0.2238  1862.2297  0.143824 -476.220213 -476.209662 -476.208718 -476.258034  35.103 -1698.226352 -1707.602591 -1717.678503 -1578.569798
116755  gdb_116756                  COC=NCC(=O)OC       4.77351    0.680460    0.602250   2.2512   73.70 -0.2401  0.0090  0.2491  1819.0623  0.144064 -476.239483 -476.228535 -476.227591 -476.278923  34.981 -1710.318450 -1719.445569 -1729.521481 -1591.677834
116756  gdb_116757                 CCN=COC(C)(C)C       3.23826    0.760110    0.720560   2.9595   90.58 -0.2378  0.0356  0.2734  1761.4751  0.213409 -405.560042 -405.548586 -405.547641 -405.596874  41.779 -2183.795953 -2197.936869 -2211.570129 -2023.917955
116757  gdb_116758                 CC(C)(C)CN=COC       3.74715    0.667340    0.660870   2.8186   91.46 -0.2471  0.0217  0.2688  1883.0384  0.213352 -405.554945 -405.543218 -405.542274 -405.592758  41.521 -2180.597540 -2194.568400 -2208.202288 -2021.335128
116758  gdb_116759                 CC(C)(CN=COC)O       4.03894    0.664600    0.660460   4.5047   84.55 -0.2432  0.0103  0.2535  1838.0095  0.190250 -441.487184 -441.475898 -441.474954 -441.524498  39.971 -2001.743670 -2014.213529 -2026.661425 -1855.283069
116759  gdb_116760                  CCN=COC(C)C#C       2.88601    0.800880    0.672930   2.6288   85.78 -0.2446  0.0229  0.2675  1734.8347  0.166947 -403.109892 -403.099135 -403.098191 -403.146860  37.998 -1902.008017 -1913.033350 -1924.295254 -1768.957284
116760  gdb_116761                  CCN=COC(C)C#N       2.96181    0.791420    0.670490   3.1900   80.98 -0.2588  0.0054  0.2642  1718.4572  0.156474 -419.215016 -419.204576 -419.203632 -419.251876  36.071 -1819.370102 -1829.705175 -1840.374083 -1692.628971
116761  gdb_116762                  COC=NCC(C)C#C       4.51521    0.601050    0.553720   3.0172   87.91 -0.2483  0.0150  0.2632  2006.9799  0.167148 -403.109972 -403.098982 -403.098037 -403.147433  37.887 -1902.058218 -1912.937341 -1924.198618 -1769.316846
116762  gdb_116763                  COC=NCC(C)C#N       4.56702    0.598650    0.551590   5.0905   82.55 -0.2656  0.0021  0.2677  1979.7847  0.156928 -419.219081 -419.208435 -419.207491 -419.256443  35.800 -1821.920926 -1832.126732 -1842.795640 -1695.494805
116763  gdb_116764                  COC=NCC(N)C#N       4.94611    0.594990    0.551270   6.0816   79.07 -0.2514 -0.0038  0.2477  1953.8524  0.146162 -435.260337 -435.249878 -435.248933 -435.297426  35.231 -1699.205266 -1708.639236 -1718.714521 -1578.985209
116764  gdb_116765                  COC=NCC(O)C#C       5.44829    0.593490    0.553320   4.9785   80.99 -0.2470  0.0024  0.2493  1959.1040  0.143987 -439.033032 -439.022544 -439.021600 -439.069961  36.118 -1717.444442 -1726.860842 -1736.936754 -1597.484174
116765  gdb_116766                  COC=NCC(O)C#N       5.60583    0.590730    0.551330   7.3340   75.72 -0.2716 -0.0119  0.2596  1930.6800  0.133619 -455.139904 -455.129752 -455.128807 -455.176675  34.112 -1635.903413 -1644.641476 -1654.123764 -1522.221372
116766  gdb_116767                  CCN=COC(C)C=O       4.49816    0.611500    0.588890   3.0641   81.28 -0.2541 -0.0370  0.2171  1940.1322  0.166606 -440.289984 -440.279194 -440.278250 -440.327393  36.980 -1878.341515 -1889.345513 -1900.607417 -1745.311489
116767  gdb_116768                  COC=NCC(C)C=O       3.92660    0.619110    0.559560   2.8899   82.07 -0.2436 -0.0186  0.2250  1979.3914  0.166965 -440.289080 -440.278097 -440.277152 -440.327199  36.659 -1877.774247 -1888.657135 -1899.918412 -1745.189753
116768  gdb_116769                  COC=NCC(O)C=O       4.12107    0.689560    0.626320   3.6329   73.80 -0.2408 -0.0364  0.2044  1751.0126  0.143297 -476.207346 -476.196624 -476.195680 -476.244759  35.656 -1690.152193 -1699.421129 -1709.497041 -1570.239616
116769  gdb_116770                   CCC(C)CN=COC       5.44628    0.542790    0.519350   2.7259   91.88 -0.2466  0.0232  0.2698  2225.7832  0.214377 -405.551997 -405.540289 -405.539344 -405.590376  40.450 -2178.747644 -2192.730427 -2206.363687 -2019.840402
116770  gdb_116771                   CCC(O)CN=COC       3.79385    0.659590    0.596520   1.9812   83.11 -0.2331  0.0263  0.2594  1936.6701  0.190884 -441.475797 -441.464320 -441.463376 -441.513507  39.425 -1994.598225 -2006.948230 -2019.396126 -1848.386118
116771  gdb_116772                   CCN=COC(C)CC       2.89178    0.703730    0.634180   2.7173   91.09 -0.2406  0.0329  0.2734  1935.9745  0.214405 -405.559610 -405.548191 -405.547247 -405.597226  40.589 -2183.524870 -2197.689003 -2211.322891 -2024.138839
116772  gdb_116773                   CCN=COC(C)CO       3.80101    0.659380    0.611690   3.0504   83.82 -0.2483  0.0251  0.2734  1915.6180  0.191338 -441.481991 -441.470960 -441.470016 -441.519389  38.932 -1998.485016 -2011.114889 -2023.562785 -1852.077126
116773  gdb_116774                   COC=NCC(C)CO       3.59002    0.625140    0.588120   2.3712   82.55 -0.2415  0.0200  0.2615  1954.8357  0.190929 -441.467677 -441.456102 -441.455158 -441.505794  39.426 -1989.502852 -2001.791361 -2014.239257 -1843.546141
116774  gdb_116775                   COC=NCC(C)OC       2.96302    0.768630    0.649730   2.0227   84.08 -0.2434  0.0273  0.2707  1803.6409  0.190375 -441.469195 -441.457618 -441.456674 -441.508142  38.898 -1990.455410 -2002.742664 -2015.190560 -1845.019532
116775  gdb_116776                   COC=NCC(O)CO       5.82141    0.535040    0.517290   5.0908   78.10 -0.2505  0.0057  0.2562  2128.7908  0.168348 -477.405663 -477.394844 -477.393900 -477.443082  37.158 -1814.255276 -1825.240448 -1836.502352 -1680.975502
116776  gdb_116777                 CCN=COC1(CC1)C       3.48615    0.756110    0.750200   2.8216   87.00 -0.2418  0.0305  0.2722  1693.6879  0.191417 -404.335271 -404.324945 -404.324000 -404.371159  37.865 -2043.092748 -2056.165643 -2068.612911 -1895.993343
116777  gdb_116778                 CC1(CC1)CN=COC       3.13057    0.824960    0.788600   2.8564   85.81 -0.2391  0.0243  0.2634  1597.3543  0.191887 -404.327243 -404.316670 -404.315725 -404.363626  37.657 -2038.055106 -2050.973006 -2063.420274 -1891.266318
116778  gdb_116779                 COC=NCC1(C)CN1       3.11793    0.849820    0.810930   1.4742   82.32 -0.2451  0.0183  0.2635  1546.4747  0.180720 -420.369815 -420.359392 -420.358448 -420.406161  36.714 -1916.165247 -1928.288094 -1940.142994 -1775.730616
116779  gdb_116780                 COC=NCC1(C)CO1       3.68148    0.749160    0.708730   2.2176   80.58 -0.2465  0.0197  0.2661  1686.2618  0.167643 -440.258097 -440.247664 -440.246720 -440.295380  35.961 -1858.332135 -1869.560154 -1880.822058 -1725.223044
116780  gdb_116781                 COC=NCC1(CC1)O       3.35662    0.838160    0.788990   3.6176   79.02 -0.2349  0.0315  0.2664  1547.6298  0.167669 -440.250816 -440.240279 -440.239335 -440.287336  36.851 -1853.763242 -1864.926000 -1876.187904 -1720.175361
116781  gdb_116782                   CCN=COC1CC1C       4.22878    0.683850    0.630290   2.6242   87.70 -0.2421  0.0284  0.2705  1875.3198  0.191890 -404.331681 -404.321255 -404.320310 -404.368273  37.394 -2040.839991 -2053.850135 -2066.297403 -1894.182352
116782  gdb_116783                   CCN=COC1CC1O       3.71455    0.748060    0.709720   2.3199   79.99 -0.2368  0.0201  0.2569  1688.8135  0.168245 -440.251541 -440.241501 -440.240557 -440.287775  36.097 -1854.218186 -1865.692816 -1876.954720 -1720.450838
116783  gdb_116784                   COC=NCC1CC1C       2.91336    0.822920    0.735690   2.9674   86.00 -0.2413  0.0267  0.2680  1655.2246  0.192237 -404.326390 -404.315767 -404.314823 -404.363317  37.291 -2037.519840 -2050.406365 -2062.854261 -1891.072418
116784  gdb_116785                   COC=NCC1CC1O       3.05737    0.847740    0.747320   3.8478   79.26 -0.2370  0.0323  0.2693  1583.7645  0.168504 -440.249246 -440.238848 -440.237904 -440.286151  36.091 -1852.778053 -1864.028035 -1875.289939 -1719.431763
116785  gdb_116786                   COC=NCC1CN1C       3.05570    0.846820    0.754080   1.8106   82.86 -0.2291  0.0208  0.2499  1596.2909  0.180564 -420.357710 -420.347303 -420.346359 -420.394271  36.246 -1908.569251 -1920.702138 -1932.557038 -1768.269534
116786  gdb_116787                   COC=NCC1NC1C       2.95978    0.810560    0.723700   4.0087   82.54 -0.2364  0.0243  0.2607  1650.0693  0.180800 -420.368925 -420.358364 -420.357419 -420.406112  36.506 -1915.606764 -1927.643015 -1939.497287 -1775.699868
116787  gdb_116788                   COC=NCC1OC1C       3.66533    0.686440    0.614030   3.8775   80.08 -0.2498  0.0153  0.2651  1834.4293  0.167944 -440.255417 -440.244964 -440.244020 -440.292919  35.678 -1856.650411 -1867.865880 -1879.127784 -1723.678744
116788  gdb_116789                   CCN=COC1CCC1       5.06587    0.623540    0.599250   2.7032   88.33 -0.2401  0.0323  0.2724  1966.2129  0.193115 -404.336311 -404.326411 -404.325467 -404.372578  35.738 -2043.745357 -2057.085571 -2069.533467 -1896.883778
116789  gdb_116790                   CCN=COC1COC1       5.49395    0.610320    0.592740   2.9042   80.54 -0.2504  0.0222  0.2726  1926.6648  0.169170 -440.250939 -440.241165 -440.240221 -440.287652  33.986 -1853.840426 -1865.481973 -1876.743877 -1720.373654
116790  gdb_116791                   COC=NCC1CCC1       3.65456    0.734380    0.644370   2.8837   86.48 -0.2393  0.0271  0.2664  1789.9028  0.193117 -404.326682 -404.316498 -404.315554 -404.363280  35.719 -2037.703073 -2050.865074 -2063.312970 -1891.049200
116791  gdb_116792                   COC=NCC1CCO1       4.17738    0.726610    0.653170   2.6296   80.55 -0.2356  0.0244  0.2600  1748.7992  0.169358 -440.253967 -440.243985 -440.243040 -440.291224  33.835 -1855.740523 -1867.251548 -1878.512825 -1722.615116
116792  gdb_116793                   COC=NCC1COC1       6.71852    0.567920    0.546740   4.5639   81.26 -0.2380  0.0155  0.2535  2021.6806  0.169385 -440.248703 -440.238650 -440.237706 -440.286206  33.698 -1852.437316 -1863.903788 -1875.165692 -1719.466276
116793  gdb_116794                    CCN=COCC#CC       2.46635    0.705610    0.591320   3.2719   87.75 -0.2423  0.0264  0.2687  1952.0865  0.167618 -403.116302 -403.105202 -403.104258 -403.155293  37.348 -1906.030350 -1916.840447 -1928.102351 -1774.249067
116794  gdb_116795                    CC#CCCN=COC       8.63404    0.420260    0.413810   2.9486   91.10 -0.2379  0.0193  0.2572  2641.5110  0.167462 -403.120040 -403.108558 -403.107614 -403.159993  37.376 -1908.375978 -1918.946367 -1930.208271 -1777.198359
116795  gdb_116796           CC[NH+]=CNCC([O-])=O       6.65798    0.517210    0.498460   7.7485   80.50 -0.2308  0.0101  0.2409  2184.6470  0.158114 -456.388120 -456.377916 -456.376972 -456.425640  35.134 -1791.318567 -1801.801105 -1812.470013 -1664.735569
116796  gdb_116797                  CCN=COCC(=O)C       3.56413    0.733960    0.666950   4.1073   80.83 -0.2376 -0.0256  0.2120  1768.3315  0.166967 -440.296686 -440.285959 -440.285015 -440.333897  36.925 -1882.547080 -1893.590611 -1904.852515 -1749.392808
116797  gdb_116798                  CCN=COCC(=O)N       3.65364    0.669260    0.660380   2.1665   76.26 -0.2426  0.0139  0.2566  1785.8910  0.157247 -456.372342 -456.361975 -456.361031 -456.409577  36.223 -1781.417730 -1791.797984 -1802.466892 -1654.655892
116798  gdb_116799           CNC=[NH+]CCC([O-])=O       6.51288    0.487940    0.471670  19.6871  104.08 -0.1474 -0.0687  0.0787  2271.0306  0.157367 -456.318521 -456.307833 -456.306888 -456.356750  35.997 -1747.644568 -1757.823391 -1768.491672 -1621.506474
116799  gdb_116800                  CC(=O)CCN=COC       5.98757    0.498640    0.482980   3.0343   82.11 -0.2382 -0.0082  0.2300  2283.9553  0.166658 -440.300413 -440.289180 -440.288236 -440.339530  36.990 -1884.885806 -1895.611818 -1906.873722 -1752.927566
116800  gdb_116801                  COC=NCCC(=O)N       6.28610    0.498800    0.483100   3.6094   78.48 -0.2397  0.0221  0.2618  2237.5082  0.156638 -456.371348 -456.360363 -456.359419 -456.410144  36.562 -1780.793986 -1790.786439 -1801.455347 -1655.011689
116801  gdb_116802                   CCN=COCC(C)C       4.60072    0.554950    0.519520   2.6232   91.60 -0.2426  0.0301  0.2726  2250.8991  0.214370 -405.555722 -405.544177 -405.543233 -405.594258  40.542 -2181.085115 -2195.170182 -2208.804070 -2022.276392
116802  gdb_116803                   CCN=COCC(C)O       3.30855    0.741230    0.706710   1.5252   83.12 -0.2434  0.0291  0.2724  1750.1753  0.191504 -441.481583 -441.470662 -441.469717 -441.518792  38.867 -1998.228992 -2010.927892 -2023.375160 -1851.702503
116803  gdb_116804                   CC(C)CCN=COC       3.63726    0.567730    0.518890   2.8181   90.62 -0.2410  0.0281  0.2691  2219.1854  0.214391 -405.547860 -405.536114 -405.535170 -405.586493  40.553 -2176.151639 -2190.110576 -2203.744465 -2017.403784
116804  gdb_116805                   COC=NCCC(C)O       5.64902    0.483110    0.464760   2.4778   85.31 -0.2427  0.0248  0.2675  2393.7701  0.190781 -441.479033 -441.467591 -441.466647 -441.517398  39.242 -1996.628844 -2009.000811 -2021.448707 -1850.827755
116805  gdb_116806                   CCN=COCC1CC1       3.21863    0.735250    0.646710   2.9018   86.88 -0.2406  0.0336  0.2742  1818.8677  0.192752 -404.329345 -404.319157 -404.318212 -404.365984  36.563 -2039.374130 -2052.533621 -2064.980889 -1892.745984
116806  gdb_116807                   CCN=COCC1CN1       5.42704    0.609580    0.578910   3.1610   84.08 -0.2436  0.0199  0.2636  1977.4137  0.181610 -420.369941 -420.359796 -420.358852 -420.407081  35.524 -1916.244314 -1928.541607 -1940.396507 -1776.307924
116807  gdb_116808                   CCN=COCC1CO1       3.09799    0.806110    0.680570   3.1905   79.85 -0.2410  0.0305  0.2715  1691.2318  0.168806 -440.250826 -440.240896 -440.239952 -440.287194  34.844 -1853.769518 -1865.313173 -1876.575077 -1720.086255
116808  gdb_116809                   COC=NCCC1CC1       5.64107    0.502260    0.489250   2.7415   88.58 -0.2451  0.0242  0.2693  2304.6798  0.192404 -404.327995 -404.317420 -404.316475 -404.365649  36.635 -2038.526992 -2051.443638 -2063.890906 -1892.535769
116809  gdb_116810                   COC=NCCC1CO1       8.80213    0.473060    0.469920   3.6761   82.12 -0.2488  0.0209  0.2697  2322.8473  0.168422 -440.250633 -440.240282 -440.239338 -440.288185  34.887 -1853.648408 -1864.927883 -1876.189787 -1720.708117
116810  gdb_116811                   COC=NCCN1CC1       6.00745    0.515100    0.502330   3.3952   85.49 -0.2309  0.0215  0.2524  2224.7904  0.180643 -420.361430 -420.351031 -420.350086 -420.398971  35.566 -1910.903584 -1923.041491 -1934.895764 -1771.218826
116811  gdb_116812                    CCN=COCCC#C       4.35301    0.562550    0.523480   2.3737   86.70 -0.2477  0.0235  0.2712  2117.1414  0.167780 -403.109536 -403.098944 -403.098000 -403.146741  37.151 -1901.784624 -1912.913496 -1924.175400 -1768.882610
116812  gdb_116813                    CCN=COCCC#N       4.42365    0.556880    0.520200   2.8032   81.57 -0.2593  0.0095  0.2688  2091.5904  0.157416 -419.216420 -419.206169 -419.205225 -419.253516  35.139 -1820.251124 -1830.704797 -1841.373705 -1693.658086
116813  gdb_116814                    COC=NCCCC#C       3.65879    0.553620    0.486650   2.3461   85.92 -0.2454  0.0228  0.2681  2195.9187  0.167536 -403.104578 -403.093603 -403.092658 -403.142326  37.392 -1898.673434 -1909.561970 -1920.823247 -1766.112158
116814  gdb_116815                    COC=NCCCC#N       6.88329    0.446840    0.436130   6.0304   82.91 -0.2609  0.0082  0.2691  2427.0785  0.157224 -419.217215 -419.206604 -419.205659 -419.255060  35.157 -1820.749994 -1830.977763 -1841.646044 -1694.626960
116815  gdb_116816                    CCN=COCCC=O       3.69095    0.563080    0.511640   1.0060   81.59 -0.2501 -0.0355  0.2146  2139.1066  0.167575 -440.285191 -440.274545 -440.273601 -440.323302  36.027 -1875.333864 -1886.428223 -1897.690127 -1742.744350
116816  gdb_116817                    COC=NCCCC=O       6.49809    0.427740    0.418090   3.8019   83.37 -0.2463 -0.0193  0.2270  2546.7886  0.167319 -440.286437 -440.275434 -440.274490 -440.325252  36.062 -1876.115741 -1886.986079 -1898.247983 -1743.967993
116817  gdb_116818                    COC=NCCNC=O       2.07759    1.160690    0.801710   2.5193   76.27 -0.2397  0.0196  0.2594  1435.5459  0.158199 -456.356935 -456.346691 -456.345747 -456.393220  34.895 -1771.749699 -1782.207136 -1792.876044 -1644.391727
116818  gdb_116819                    COC=NCCOC=N       2.16128    0.994660    0.729030   2.3055   77.93 -0.2472  0.0115  0.2587  1566.1400  0.157112 -456.328762 -456.318296 -456.317352 -456.366535  34.839 -1754.070888 -1764.389018 -1775.057926 -1627.646649
116819  gdb_116820                    COC=NCCOC=O       3.18876    0.679570    0.580910   7.1046   75.55 -0.2597  0.0033  0.2630  1869.6332  0.144689 -476.230594 -476.220266 -476.219321 -476.268223  33.938 -1704.740523 -1714.256697 -1724.331981 -1584.963487
116820  gdb_116821                   CCCC#CC#CC#C      15.40610    0.391840    0.384850   1.8085  119.60 -0.2304 -0.0445  0.1858  2749.3894  0.133268 -347.494701 -347.484533 -347.483589 -347.530604  35.733 -1801.935392 -1810.665924 -1820.148840 -1688.836935
116821  gdb_116822                   CCCC#CC#CC#N      15.37124    0.389720    0.382780   6.6776  109.60 -0.2635 -0.0703  0.1931  2713.9068  0.123230 -363.593477 -363.583753 -363.582809 -363.629201  33.319 -1715.314049 -1723.434016 -1732.323936 -1608.480642
116822  gdb_116823                   COCC#CC#CC#C      19.17310    0.396870    0.390730   1.7846  112.30 -0.2351 -0.0551  0.1801  2653.6171  0.109294 -383.399637 -383.389726 -383.388782 -383.435347  33.859 -1605.948643 -1613.062713 -1621.359637 -1505.844015
116823  gdb_116824                   COCC#CC#CC#N      18.96940    0.394810    0.388650   6.5397  101.91 -0.2672 -0.0809  0.1863  2617.9044  0.099160 -399.497390 -399.487891 -399.486947 -399.532957  31.543 -1518.685359 -1525.168782 -1532.872710 -1424.868371
116824  gdb_116825                   C#CC#CC#CCCO      16.96055    0.388440    0.381550   1.7655  110.76 -0.2329 -0.0476  0.1853  2665.3900  0.109977 -383.414341 -383.404414 -383.403469 -383.450070  34.275 -1615.175536 -1622.279565 -1630.575861 -1515.082830
116825  gdb_116826                 C(CO)C#CC#CC#N      17.01866    0.386040    0.379270   6.0600  100.89 -0.2662 -0.0737  0.1926  2631.3616  0.099819 -399.512846 -399.503338 -399.502394 -399.548415  31.945 -1528.384138 -1534.861914 -1542.565842 -1434.568405
116826  gdb_116827                   CCCC#CC#CC=O      14.43694    0.376890    0.369820   5.0526  104.62 -0.2553 -0.0789  0.1764  2837.7537  0.133080 -384.658589 -384.648144 -384.647199 -384.696810  34.501 -1768.100734 -1776.656819 -1786.139108 -1656.200819
116827  gdb_116828                   COCC#CC#CC=O      17.01351    0.382280    0.375650   4.5919   97.57 -0.2627 -0.0838  0.1789  2735.9813  0.109065 -420.563490 -420.553342 -420.552397 -420.600646  32.721 -1572.092023 -1579.056745 -1587.353041 -1472.638749
116828  gdb_116829                 C(CO)C#CC#CC=O      15.81541    0.373150    0.366210   5.0335   96.18 -0.2593 -0.0812  0.1781  2753.1175  0.109705 -420.578136 -420.567939 -420.566994 -420.615851  33.133 -1581.282519 -1588.216494 -1596.512790 -1482.180023
116829  gdb_116830                    CCC#CC#CCCO      11.53271    0.371130    0.362790   1.4512  101.88 -0.2265 -0.0023  0.2242  2957.1958  0.157070 -385.848458 -385.837517 -385.836572 -385.886300  37.109 -1886.902620 -1896.924566 -1907.592847 -1761.393918
116830  gdb_116831                    CCC#CC#CCOC      12.13968    0.379950    0.371830   1.0305  103.51 -0.2286 -0.0132  0.2155  2941.0819  0.156363 -385.834406 -385.823449 -385.822505 -385.872539  36.667 -1878.084864 -1888.096770 -1898.765678 -1752.758766
116831  gdb_116832                    CCCC#CC#CCC      10.84208    0.374660    0.366230   0.1306  110.27 -0.2237  0.0012  0.2249  3045.0837  0.180382 -349.928492 -349.917295 -349.916351 -349.966631  38.490 -2073.457908 -2085.096945 -2096.951845 -1935.020638
116832  gdb_116833                    CCCC#CC#CCO      11.99537    0.367340    0.359600   1.4459  102.74 -0.2272 -0.0129  0.2143  2991.3901  0.156655 -385.842071 -385.831032 -385.830088 -385.880489  37.179 -1882.894720 -1892.855171 -1903.524079 -1757.747463
116833  gdb_116834                    COCC#CC#CCO      11.05162    0.373300    0.371660   1.4185   96.05 -0.2380 -0.0176  0.2204  2869.6276  0.132556 -421.747985 -421.737201 -421.736257 -421.786211  35.390 -1687.521676 -1695.864408 -1705.347324 -1575.368875
116834  gdb_116835                  C(CO)C#CC#CCO      12.87561    0.363670    0.356040   2.7625   94.34 -0.2299 -0.0163  0.2137  2904.2713  0.133298 -421.761912 -421.751106 -421.750162 -421.800126  35.815 -1696.260993 -1704.589920 -1714.072836 -1584.100662
116835  gdb_116836                 CCCC#CC(=O)C#C       3.64195    0.603670    0.522840   4.1799   89.40 -0.2639 -0.0761  0.1879  2063.3581  0.132417 -384.644393 -384.634072 -384.633128 -384.682058  35.216 -1759.192616 -1767.826512 -1777.309428 -1646.943806
116836  gdb_116837                 CCCC#CC(=O)C#N       3.68034    0.605110    0.524720   5.5417   84.23 -0.2946 -0.1041  0.1905  2029.8303  0.121781 -400.744483 -400.734462 -400.733518 -400.781971  33.409 -1673.395821 -1681.328789 -1690.218709 -1567.413316
116837  gdb_116838                 COCC#CC(=O)C#C       3.81733    0.617000    0.534720   3.6724   83.10 -0.2719 -0.0805  0.1914  1976.2988  0.108428 -420.549783 -420.539753 -420.538809 -420.586556  33.421 -1563.490757 -1570.529525 -1578.826449 -1463.797147
116838  gdb_116839                 COCC#CC(=O)C#N       3.87702    0.616130    0.535230   5.8641   77.79 -0.2854 -0.1090  0.1764  1947.8706  0.097763 -436.648639 -436.638900 -436.637955 -436.685279  31.637 -1476.919615 -1483.251808 -1490.955109 -1383.519921
116839  gdb_116840                 C#CC(=O)C#CCCO       3.72405    0.599470    0.519690   4.6407   81.60 -0.2674 -0.0787  0.1887  1985.4498  0.108888 -420.564183 -420.554037 -420.553092 -420.602234  33.959 -1572.526886 -1579.492864 -1587.789160 -1473.635233
116840  gdb_116841               C(CO)C#CC(=O)C#N       3.76114    0.601430    0.521880   4.8123   76.46 -0.2940 -0.1069  0.1871  1950.9744  0.098233 -436.664040 -436.654198 -436.653253 -436.701627  32.155 -1486.583881 -1492.851441 -1500.554742 -1393.778438
116841  gdb_116842                 CCCC#CC(=O)C=O       3.51143    0.635440    0.543470   2.9473   82.49 -0.2567 -0.1013  0.1553  1988.0232  0.132280 -421.820977 -421.810645 -421.809701 -421.858902  34.285 -1733.324813 -1741.951179 -1751.434095 -1620.983131
116842  gdb_116843                 COCC#CC(=O)C=O       3.66377    0.644670    0.552020   3.1870   76.16 -0.2606 -0.1055  0.1551  1915.7140  0.108246 -457.725498 -457.715442 -457.714498 -457.762651  32.520 -1537.077648 -1544.099474 -1552.396398 -1437.366468
116843  gdb_116844               C(CO)C#CC(=O)C=O       3.58077    0.633310    0.541760   2.6266   74.72 -0.2594 -0.1041  0.1553  1905.7295  0.108760 -457.740878 -457.730732 -457.729788 -457.778782  33.031 -1546.728736 -1553.694086 -1561.991010 -1447.488815
116844  gdb_116845                  CCC(=O)C#CCCO       6.57857    0.480320    0.452630   2.1452   84.45 -0.2538 -0.0440  0.2098  2383.9700  0.155753 -423.016958 -423.005885 -423.004941 -423.055415  37.034 -1855.962034 -1865.900522 -1876.569430 -1730.583226
116845  gdb_116846                  CCC(=O)C#CCOC       6.70594    0.494180    0.465580   4.2332   85.80 -0.2566 -0.0465  0.2101  2368.4633  0.155010 -423.002280 -422.991169 -422.990225 -423.041188  36.579 -1846.751457 -1856.666099 -1867.335007 -1721.655655
116846  gdb_116847                  CCCC#CC(=N)OC       4.77940    0.532350    0.484770   1.9930   90.38 -0.2500 -0.0122  0.2379  2305.0834  0.168654 -403.128503 -403.117695 -403.116751 -403.166869  37.031 -1913.686587 -1924.679917 -1935.941821 -1781.513111
116847  gdb_116848                  CCCC#CC(=O)CC       4.70340    0.511460    0.467930   3.7010   91.99 -0.2511 -0.0415  0.2096  2398.8812  0.179176 -387.096756 -387.085460 -387.084516 -387.135920  38.308 -2042.369230 -2053.945516 -2065.800416 -1904.319133
116848  gdb_116849                  CCCC#CC(=O)CO       4.72831    0.511160    0.466610   5.0546   84.79 -0.2528 -0.0431  0.2098  2324.1612  0.155545 -423.010400 -422.999341 -422.998397 -423.049286  37.029 -1851.846830 -1861.794103 -1872.463011 -1726.737223
116849  gdb_116850                  CCCC#CC(=O)NC       4.83401    0.519130    0.474310   4.1967   89.59 -0.2471 -0.0115  0.2357  2345.4163  0.168743 -403.161678 -403.150403 -403.149459 -403.201422  37.642 -1934.504198 -1945.204481 -1956.466385 -1803.195430
116850  gdb_116851                  CCCC#CC(=O)OC       5.22947    0.521170    0.479570   2.5307   85.43 -0.2621 -0.0284  0.2337  2305.4522  0.156553 -423.036163 -423.025355 -423.024410 -423.074425  36.086 -1868.013344 -1878.118122 -1888.786402 -1742.512172
116851  gdb_116852                  CNC(=O)C#CCCO       6.67039    0.490820    0.461140   2.4081   82.06 -0.2501 -0.0139  0.2362  2314.4478  0.145328 -439.081995 -439.070941 -439.069997 -439.121009  36.356 -1748.169165 -1757.230395 -1767.306307 -1629.517254
116852  gdb_116853                  CNC(=O)C#CCOC       6.80581    0.504780    0.474140   4.8461   83.38 -0.2535 -0.0165  0.2370  2301.3148  0.144683 -439.066905 -439.055872 -439.054927 -439.105720  35.881 -1738.700055 -1747.774462 -1757.849747 -1619.923269
116853  gdb_116854                  COC(=N)C#CCCO       6.83531    0.495560    0.466090   1.8449   82.18 -0.2543 -0.0173  0.2370  2287.2829  0.145504 -439.054711 -439.044090 -439.043146 -439.092367  35.709 -1731.048210 -1740.381151 -1750.457063 -1611.544141
116854  gdb_116855                  COC(=O)C#CCCO       7.06232    0.494760    0.466410   0.9577   77.73 -0.2660 -0.0310  0.2350  2269.5277  0.133100 -458.956188 -458.945582 -458.944637 -458.993973  34.821 -1681.495079 -1689.948880 -1699.431169 -1568.809523
116855  gdb_116856                  COCC#CC(=N)OC       5.10244    0.541780    0.494360   0.9183   83.77 -0.2524 -0.0169  0.2355  2214.9958  0.144646 -439.034304 -439.023762 -439.022817 -439.071796  35.267 -1718.242634 -1727.625148 -1737.700433 -1598.635653
116856  gdb_116857                  COCC#CC(=O)CO       4.98977    0.522500    0.477220   4.4673   78.35 -0.2584 -0.0481  0.2103  2226.0827  0.131543 -458.916467 -458.905689 -458.904744 -458.954390  35.267 -1656.569794 -1664.915664 -1674.397952 -1543.970834
116857  gdb_116858                  COCC#CC(=O)OC       5.59666    0.530920    0.489400   1.9416   78.96 -0.2673 -0.0334  0.2339  2212.7092  0.132547 -458.941616 -458.931074 -458.930130 -458.979183  34.321 -1672.351018 -1680.844980 -1690.327896 -1559.528665
116858  gdb_116859                C(CO)C#CC(=O)CO       4.88013    0.506280    0.462660   5.6248   77.08 -0.2556 -0.0458  0.2098  2243.3077  0.132001 -458.930175 -458.919284 -458.918340 -458.969871  35.773 -1665.171688 -1673.446649 -1682.929565 -1553.685301
116859  gdb_116860                 CC(C)(C)C#CCCO       3.73565    0.562650    0.552140   1.4259   92.05 -0.2420  0.0621  0.3041  2144.6713  0.202239 -388.272830 -388.261087 -388.260143 -388.310696  41.820 -2152.514630 -2165.587525 -2178.628417 -2000.279064
116860  gdb_116861                 CC(C)(C#CCCO)O       3.90689    0.560490    0.547980   0.7897   84.85 -0.2495  0.0452  0.2947  2103.3142  0.178370 -424.199259 -424.187673 -424.186729 -424.237742  40.747 -1970.014932 -1981.408613 -1993.263513 -1831.281478
116861  gdb_116862                 CCCC#CC(C)(C)C       3.66206    0.566650    0.556180   0.2214   99.84 -0.2389  0.0645  0.3034  2225.1095  0.225654 -352.352493 -352.340531 -352.339587 -352.390601  43.098 -2338.837112 -2353.550316 -2367.777200 -2173.638465
116862  gdb_116863                 CCCC#CC(C)(C)O       3.84783    0.563250    0.550560   1.8746   92.50 -0.2462  0.0476  0.2938  2184.9129  0.201849 -388.278892 -388.267115 -388.266171 -388.316982  42.025 -2156.318589 -2169.370149 -2182.411041 -2004.223585
116863  gdb_116864                 CC(C)(C)C#CCOC       3.79145    0.580660    0.570870   0.9249   93.56 -0.2411  0.0414  0.2825  2129.8597  0.201638 -388.259659 -388.247892 -388.246948 -388.298230  41.307 -2144.249709 -2157.307544 -2170.348436 -1992.456537
116864  gdb_116865                 CC(C)(C#CCOC)O       3.97184    0.577730    0.565130   2.4151   86.26 -0.2501  0.0335  0.2837  2089.6941  0.177802 -424.185603 -424.174046 -424.173102 -424.223803  40.237 -1961.445669 -1972.857548 -1984.712448 -1822.534630
116865  gdb_116866                  CC(C#C)C#CCCO       3.28581    0.600280    0.525510   0.8601   86.74 -0.2486  0.0375  0.2861  2075.7562  0.155732 -385.823117 -385.812113 -385.811168 -385.860954  38.192 -1871.000915 -1880.983328 -1891.651608 -1745.489075
116866  gdb_116867                  CC(C#N)C#CCCO       3.34081    0.599710    0.527550   2.6049   81.73 -0.2675  0.0173  0.2847  2043.0474  0.145360 -401.931030 -401.920332 -401.919388 -401.969661  36.140 -1790.113122 -1799.398373 -1809.474285 -1671.476898
116867  gdb_116868                  CCCC#CC(C)C#C       3.73578    0.559270    0.510040   0.7823   94.96 -0.2457  0.0420  0.2878  2235.7101  0.179083 -349.902892 -349.891635 -349.890691 -349.941801  39.488 -2057.393678 -2068.995064 -2080.849964 -1919.439589
116868  gdb_116869                  CCCC#CC(C)C#N       3.71108    0.564430    0.511730   4.1712   89.84 -0.2643  0.0217  0.2860  2196.2486  0.168795 -366.010886 -365.999978 -365.999034 -366.050033  37.412 -1976.556714 -1987.487920 -1998.749824 -1845.129346
116869  gdb_116870                  CCCC#CC(N)C#N       4.00424    0.551210    0.508370   3.1429   86.60 -0.2670  0.0072  0.2742  2186.5714  0.157973 -382.050646 -382.039880 -382.038935 -382.088824  36.913 -1852.902300 -1863.033433 -1873.701713 -1727.244250
116870  gdb_116871                  CCCC#CC(O)C#C       4.14311    0.546420    0.504380   1.9732   87.89 -0.2536  0.0133  0.2669  2203.0892  0.155551 -385.822270 -385.811292 -385.810348 -385.861223  38.116 -1870.469415 -1880.468143 -1891.137051 -1745.657874
116871  gdb_116872                  CCCC#CC(O)C#N       4.10711    0.547830    0.506370   4.3867   82.87 -0.2762 -0.0085  0.2677  2167.5664  0.145166 -401.928167 -401.917545 -401.916601 -401.967171  36.102 -1788.316564 -1797.649505 -1807.725417 -1669.914401
116872  gdb_116873                  COCC#CC(C)C#C       4.16312    0.562650    0.516670   1.0268   88.51 -0.2478  0.0289  0.2767  2154.2476  0.155094 -385.809608 -385.798606 -385.797661 -385.847875  37.677 -1862.523896 -1872.507564 -1883.175844 -1737.281884
116873  gdb_116874                  COCC#CC(C)C#N       4.22253    0.561380    0.516700   3.9176   83.26 -0.2623  0.0113  0.2735  2123.6478  0.144799 -401.916982 -401.906318 -401.905374 -401.955436  35.625 -1781.297876 -1790.604462 -1800.680374 -1662.550583
116874  gdb_116875                  COCC#CC(N)C#N       4.29642    0.561980    0.517280   2.8954   79.98 -0.2648  0.0026  0.2673  2095.3289  0.133939 -417.956396 -417.945882 -417.944938 -417.994125  35.131 -1657.426344 -1665.937876 -1675.420792 -1544.601481
116875  gdb_116876                  COCC#CC(O)C#C       3.43705    0.609120    0.549250   1.9418   81.02 -0.2551  0.0095  0.2647  2008.0025  0.131570 -421.728540 -421.717834 -421.716890 -421.766486  36.309 -1675.319763 -1683.711441 -1693.194357 -1562.991260
116876  gdb_116877                  COCC#CC(O)C#N       4.46822    0.560070    0.514220   4.1519   76.25 -0.2706 -0.0133  0.2573  2074.5009  0.121140 -437.833692 -437.823325 -437.822381 -437.871315  34.337 -1592.699418 -1600.414641 -1609.304561 -1486.545603
116877  gdb_116878                  NC(C#N)C#CCCO       3.35933    0.600250    0.532560   1.7077   78.43 -0.2705  0.0044  0.2749  2005.6050  0.134536 -417.970673 -417.960135 -417.959191 -418.008459  35.631 -1666.385290 -1674.881762 -1684.364678 -1553.596195
116878  gdb_116879                  OCCC#CC(O)C#C       3.33639    0.598060    0.529300   2.6266   79.52 -0.2577  0.0106  0.2683  2016.4491  0.132101 -421.742363 -421.731601 -421.730657 -421.780653  36.855 -1683.993820 -1692.350357 -1701.833273 -1571.881180
116879  gdb_116880                  OCCC#CC(O)C#N       3.39031    0.598370    0.531410   3.1279   74.70 -0.2811 -0.0112  0.2700  1983.3666  0.121728 -437.848097 -437.837707 -437.836763 -437.885774  34.845 -1601.738685 -1609.439476 -1618.329396 -1495.618756
116880  gdb_116881                  CC(C=O)C#CCCO       3.57051    0.553380    0.493550   1.6248   83.05 -0.2445 -0.0272  0.2173  2175.4042  0.155550 -423.005224 -422.994123 -422.993179 -423.044237  37.114 -1848.598843 -1858.519761 -1869.188669 -1723.568930
116881  gdb_116882                  CCCC#CC(C)C=O       3.50009    0.557780    0.496760   2.8131   90.83 -0.2417 -0.0250  0.2166  2256.6380  0.179008 -387.085005 -387.073710 -387.072766 -387.123983  38.382 -2034.995372 -2046.572285 -2058.427185 -1896.828558
116882  gdb_116883                  CCCC#CC(O)C=O       5.19091    0.512080    0.488640   2.9106   83.37 -0.2532 -0.0409  0.2123  2259.3025  0.155854 -423.008389 -422.997727 -422.996783 -423.046328  36.495 -1850.584909 -1860.781303 -1871.450211 -1724.881051
116883  gdb_116884                  COCC#CC(C)C=O       3.71379    0.566210    0.505640   3.6242   84.32 -0.2467 -0.0285  0.2182  2169.7855  0.154976 -422.991379 -422.980315 -422.979371 -423.030257  36.598 -1839.910981 -1849.855116 -1860.524024 -1714.796354
116884  gdb_116885                  COCC#CC(O)C=O       3.97723    0.578580    0.533230   3.0618   76.49 -0.2615 -0.0449  0.2166  2046.2772  0.131805 -458.914753 -458.904345 -458.903400 -458.952479  34.715 -1655.494244 -1664.072292 -1673.554580 -1542.771665
116885  gdb_116886                  OCCC#CC(O)C=O       5.34891    0.512160    0.484490   2.5639   75.65 -0.2572 -0.0431  0.2141  2169.8883  0.132295 -458.928578 -458.918068 -458.917124 -458.967225  35.257 -1664.169556 -1672.683598 -1682.166514 -1552.024912
116886  gdb_116887                   CC(CO)C#CCCO       4.80363    0.478750    0.455220   1.3177   85.12 -0.2454  0.0587  0.3041  2394.0990  0.179554 -424.192802 -424.181207 -424.180263 -424.231602  39.578 -1965.963107 -1977.351140 -1989.206040 -1827.428572
116887  gdb_116888                   CCC(C)C#CCCO       5.09200    0.478160    0.451530   1.3845   92.70 -0.2417  0.0610  0.3027  2478.2219  0.203049 -388.270516 -388.258719 -388.257775 -388.310343  40.790 -2151.062574 -2164.101583 -2177.142475 -2000.057553
116888  gdb_116889                   CCC(C)C#CCOC       4.85393    0.493080    0.468530   0.9802   94.08 -0.2409  0.0401  0.2810  2457.5567  0.202437 -388.257365 -388.245591 -388.244647 -388.296603  40.295 -2142.810203 -2155.863645 -2168.904537 -1991.435580
116889  gdb_116890                   CCC(O)C#CCCO       5.53513    0.473980    0.452110   0.9244   85.61 -0.2508  0.0400  0.2909  2434.2433  0.179365 -424.195005 -424.183447 -424.182503 -424.234189  39.614 -1967.345509 -1978.756760 -1990.611660 -1829.051938
116890  gdb_116891                   CCC(O)C#CCOC       5.60824    0.489120    0.465650   2.6118   86.99 -0.2521  0.0319  0.2840  2414.2597  0.178746 -424.181279 -424.169727 -424.168782 -424.220441  39.123 -1958.732320 -1970.147337 -1982.001609 -1820.424944
116891  gdb_116892                   CCCC#CC(C)CC       3.94370    0.508650    0.464730   0.2080  100.40 -0.2379  0.0620  0.2999  2508.1059  0.226417 -352.350214 -352.338199 -352.337255 -352.389748  42.100 -2337.407019 -2352.086965 -2366.313849 -2173.103200
116892  gdb_116893                   CCCC#CC(C)CO       4.18574    0.503580    0.462620   1.5121   92.87 -0.2412  0.0597  0.3009  2439.1046  0.202995 -388.272410 -388.260611 -388.259667 -388.311612  40.843 -2152.251076 -2165.288830 -2178.329723 -2000.853862
116893  gdb_116894                   CCCC#CC(C)OC       4.08881    0.520260    0.475740   0.9339   93.94 -0.2400  0.0486  0.2886  2418.0205  0.202285 -388.261281 -388.249479 -388.248535 -388.300652  40.472 -2145.267528 -2158.303400 -2171.344292 -1993.976363
116894  gdb_116895                   CCCC#CC(O)CC       4.29308    0.503440    0.463960   1.9801   93.19 -0.2463  0.0397  0.2860  2460.5132  0.202800 -388.274570 -388.262788 -388.261844 -388.314049  40.901 -2153.606495 -2166.654918 -2179.695810 -2002.383102
116895  gdb_116896                   CCCC#CC(O)CO       4.55697    0.500860    0.463400   3.1209   85.91 -0.2496  0.0268  0.2764  2383.0246  0.180118 -424.198521 -424.187342 -424.186398 -424.237515  38.937 -1969.551831 -1981.200908 -1993.055808 -1831.139033
116896  gdb_116897                   COC(C)C#CCCO       4.35802    0.507590    0.488480   1.4212   85.98 -0.2441  0.0451  0.2891  2307.9162  0.178892 -424.181547 -424.169979 -424.169034 -424.220822  39.175 -1958.900493 -1970.305469 -1982.159741 -1820.664025
116897  gdb_116898                   COCC#CC(C)CO       4.39171    0.514440    0.472740   1.4665   86.50 -0.2438  0.0383  0.2821  2338.9962  0.179020 -424.179471 -424.167918 -424.166974 -424.218492  39.038 -1957.597784 -1969.012173 -1980.867073 -1819.201929
116898  gdb_116899                   COCC#CC(C)OC       4.52807    0.518070    0.484110   0.9655   87.49 -0.2485  0.0335  0.2820  2340.5739  0.178236 -424.168149 -424.156581 -424.155637 -424.207177  38.699 -1950.493127 -1961.898103 -1973.753003 -1812.101665
116899  gdb_116900                   COCC#CC(O)CO       4.48451    0.517610    0.491970   3.2790   79.42 -0.2556  0.0204  0.2760  2241.1599  0.156122 -460.105291 -460.094394 -460.093450 -460.143313  37.143 -1774.715934 -1784.764235 -1795.433143 -1648.808135
116900  gdb_116901                   OCCC#CC(O)CO       4.35662    0.507590    0.469350   2.7226   77.99 -0.2534  0.0256  0.2790  2262.8881  0.156673 -460.118633 -460.107692 -460.106748 -460.156743  37.663 -1783.088159 -1793.108850 -1803.777758 -1657.235581
116901  gdb_116902                 CC1(CC1)C#CCCO       4.31029    0.579090    0.537350   1.5114   89.90 -0.2268  0.0575  0.2842  2092.2847  0.180413 -387.051514 -387.040844 -387.039900 -387.088828  37.936 -2013.979468 -2025.948575 -2037.803475 -1874.768479
116902  gdb_116903                 CC1(CN1)C#CCCO       4.46404    0.565620    0.541910   1.3184   86.33 -0.2338  0.0467  0.2806  2079.9703  0.169081 -403.090294 -403.079786 -403.078842 -403.127906  36.975 -1889.710096 -1900.891678 -1912.153582 -1757.063478
116903  gdb_116904                 CC1(CO1)C#CCCO       4.57398    0.561160    0.544200   0.8326   82.57 -0.2474  0.0309  0.2783  2057.4437  0.156182 -422.973851 -422.963413 -422.962469 -423.010914  36.331 -1828.912004 -1839.248959 -1849.917867 -1702.658448
116904  gdb_116905                 CCCC#CC1(CC1)C       4.28015    0.566320    0.547500   0.1523   97.87 -0.2242  0.0602  0.2843  2184.7989  0.203713 -351.131473 -351.120548 -351.119604 -351.170192  39.248 -2200.487693 -2214.074518 -2227.115410 -2049.043416
116905  gdb_116906                 CCCC#CC1(C)CN1       4.35264    0.572200    0.544190   1.9181   94.25 -0.2256  0.0457  0.2712  2153.0559  0.192630 -367.173076 -367.162354 -367.161410 -367.210436  38.286 -2077.989778 -2090.814807 -2103.262703 -1932.070091
116906  gdb_116907                 CCCC#CC1(C)CO1       4.74546    0.566540    0.530910   2.0907   90.29 -0.2430  0.0367  0.2797  2154.0312  0.179524 -387.053648 -387.042949 -387.042005 -387.091344  37.637 -2015.318572 -2027.269481 -2039.124381 -1876.347291
116907  gdb_116908                 CCCC#CC1(CC1)O       4.54184    0.559820    0.544260   1.7515   90.68 -0.2273  0.0441  0.2714  2143.9275  0.180074 -387.053371 -387.042820 -387.041876 -387.090481  38.009 -2015.144752 -2027.188532 -2039.043432 -1875.805751
116908  gdb_116909                 CC1(CC1)C#CCOC       4.48222    0.580890    0.560780   0.9039   91.84 -0.2364  0.0388  0.2752  2089.7130  0.179832 -387.038861 -387.028227 -387.027283 -387.076135  37.421 -2006.039596 -2018.031293 -2029.886193 -1866.803507
116909  gdb_116910                 COCC#CC1(C)CN1       4.55122    0.585840    0.558950   1.7109   88.16 -0.2339  0.0270  0.2609  2057.5082  0.168561 -403.080178 -403.069674 -403.068729 -403.117371  36.524 -1883.362214 -1894.546307 -1905.807584 -1750.452671
116910  gdb_116911                 COCC#CC1(C)CO1       4.88079    0.581100    0.548710   2.3343   83.97 -0.2490  0.0250  0.2740  2053.5020  0.155504 -422.960176 -422.949728 -422.948784 -422.997676  35.836 -1820.330818 -1830.661499 -1841.330407 -1694.351484
116911  gdb_116912                 COCC#CC1(CC1)O       4.76361    0.574580    0.557750   1.3157   84.65 -0.2380  0.0314  0.2694  2047.8142  0.156033 -422.960850 -422.950534 -422.949590 -422.997897  36.204 -1820.753759 -1831.167271 -1841.836179 -1694.490163
116912  gdb_116913                 C1CC1(C#CCCO)O       4.65489    0.555750    0.540540   2.5024   82.90 -0.2311  0.0417  0.2728  2062.9842  0.156629 -422.973602 -422.963257 -422.962313 -423.010549  36.733 -1828.755754 -1839.151068 -1849.819976 -1702.429407
116913  gdb_116914                   CC1CC1C#CCCO       4.03686    0.584570    0.537440   1.6183   90.10 -0.2281  0.0549  0.2829  2080.7938  0.180695 -387.051914 -387.041248 -387.040303 -387.089544  37.558 -2014.230471 -2026.202088 -2038.056361 -1875.217775
116914  gdb_116915                   CC1NC1C#CCCO       4.00533    0.590170    0.536690   2.3686   86.49 -0.2347  0.0430  0.2777  2051.6873  0.169292 -403.091527 -403.080989 -403.080044 -403.129537  36.676 -1890.483814 -1901.646572 -1912.907848 -1758.086945
116915  gdb_116916                   CC1OC1C#CCCO       4.81957    0.541860    0.517620   0.8421   83.02 -0.2465  0.0266  0.2730  2126.8067  0.156365 -422.974931 -422.964450 -422.963506 -423.013407  35.975 -1829.589713 -1839.899686 -1850.568594 -1704.222828
116916  gdb_116917                   CCCC#CC1CC1C       4.78511    0.541240    0.509280   0.0718   98.38 -0.2236  0.0551  0.2787  2280.8137  0.204178 -351.131360 -351.120504 -351.119560 -351.169157  38.797 -2200.416784 -2214.046907 -2227.087799 -2048.393944
116917  gdb_116918                   CCCC#CC1CC1O       4.83223    0.559820    0.527860   1.8219   90.96 -0.2366  0.0426  0.2792  2158.6460  0.180377 -387.053847 -387.043253 -387.042309 -387.090928  37.616 -2015.443446 -2027.460244 -2039.315144 -1876.086248
116918  gdb_116919                   CCCC#CC1CN1C       5.17039    0.543720    0.514160   1.5900   95.09 -0.2180  0.0409  0.2589  2231.4683  0.192347 -367.161854 -367.151149 -367.150205 -367.199457  37.802 -2070.947872 -2083.783569 -2096.231465 -1925.180669
116919  gdb_116920                   CCCC#CC1NC1C       5.00818    0.534820    0.503990   1.2880   94.93 -0.2306  0.0465  0.2771  2277.2693  0.192738 -367.171228 -367.160485 -367.159541 -367.209293  37.945 -2076.830142 -2089.641993 -2102.089889 -1931.352848
116920  gdb_116921                   CCCC#CC1OC1C       5.18182    0.533390    0.503820   2.0554   90.95 -0.2423  0.0317  0.2740  2254.6102  0.179880 -387.054644 -387.044007 -387.043063 -387.092097  37.236 -2015.943571 -2027.933385 -2039.788286 -1876.819806
116921  gdb_116922                   CN1CC1C#CCCO       4.53873    0.572220    0.537190   1.0189   86.99 -0.2214  0.0387  0.2601  2061.0918  0.168895 -403.082246 -403.071751 -403.070807 -403.119892  36.529 -1884.659903 -1895.849644 -1907.111548 -1752.034621
116922  gdb_116923                   COCC#CC1CC1C       4.09873    0.606150    0.555550   0.8110   91.86 -0.2362  0.0369  0.2731  2062.5009  0.180131 -387.039011 -387.028393 -387.027449 -387.076528  37.023 -2006.133723 -2018.135460 -2029.990360 -1867.050118
116923  gdb_116924                   COCC#CC1CC1O       4.24388    0.635320    0.579940   2.1122   84.36 -0.2429  0.0245  0.2673  1938.3171  0.156088 -422.961505 -422.950971 -422.950027 -422.999677  35.950 -1821.164777 -1831.441492 -1842.110400 -1695.607129
116924  gdb_116925                   COCC#CC1CN1C       4.43540    0.585590    0.569220   1.5127   88.42 -0.2254  0.0261  0.2515  2034.6160  0.168325 -403.069016 -403.058555 -403.057611 -403.106683  36.008 -1876.357959 -1887.569035 -1898.830939 -1743.745855
116925  gdb_116926                   COCC#CC1NC1C       4.12586    0.606990    0.553110   1.0646   88.14 -0.2412  0.0279  0.2692  2042.4276  0.168748 -403.078307 -403.067820 -403.066875 -403.115831  36.150 -1882.188145 -1893.382906 -1904.644182 -1749.486307
116926  gdb_116927                   COCC#CC1OC1C       4.11077    0.614040    0.557180   1.8158   83.96 -0.2517  0.0162  0.2678  2003.7048  0.155839 -422.961365 -422.950957 -422.950013 -422.998765  35.455 -1821.076926 -1831.432707 -1842.101615 -1695.034841
116927  gdb_116928                   OCCC#CC1CC1O       4.91988    0.556380    0.525010   2.5867   83.12 -0.2401  0.0396  0.2797  2076.2390  0.156790 -422.974131 -422.963653 -422.962708 -423.011673  36.409 -1829.087706 -1839.399561 -1850.067842 -1703.134727
116928  gdb_116929                   CCCC#CC1CCC1       6.98291    0.485950    0.478140   0.0547   98.09 -0.2356  0.0581  0.2937  2424.1742  0.205234 -351.130057 -351.119637 -351.118693 -351.168224  37.172 -2199.599140 -2213.502857 -2226.543749 -2047.808478
116929  gdb_116930                   CCCC#CC1CCO1       6.77154    0.504780    0.494800   1.7625   90.48 -0.2411  0.0306  0.2717  2308.6522  0.181236 -387.048115 -387.037818 -387.036874 -387.086622  35.457 -2011.846565 -2024.049732 -2035.904632 -1873.384194
116930  gdb_116931                   CCCC#CC1COC1       7.23685    0.485130    0.478800   2.0922   89.78 -0.2454  0.0470  0.2924  2354.0081  0.181428 -387.047014 -387.036752 -387.035808 -387.085065  35.386 -2011.155677 -2023.380808 -2035.235708 -1872.407162
116931  gdb_116932                   COCC#CC1CCC1       7.41104    0.497670    0.488870   1.0370   91.69 -0.2387  0.0394  0.2781  2320.0306  0.181233 -387.037188 -387.027014 -387.026069 -387.074831  35.380 -2004.989774 -2017.270125 -2029.124398 -1865.985235
116932  gdb_116933                   COCC#CC1CCO1       5.22166    0.555610    0.541210   1.5695   83.62 -0.2474  0.0227  0.2700  2098.7203  0.157311 -422.954873 -422.944860 -422.943916 -422.992383  33.654 -1817.003138 -1827.606785 -1838.275693 -1691.030078
116933  gdb_116934                   COCC#CC1COC1       7.67198    0.497210    0.490140   1.8387   83.34 -0.2491  0.0284  0.2775  2248.3641  0.157451 -422.953761 -422.943770 -422.942826 -422.991058  33.587 -1816.305348 -1826.922800 -1837.591708 -1690.198629
116934  gdb_116935                 C1CC(C1)C#CCCO       7.21022    0.482740    0.474640   1.3868   90.25 -0.2386  0.0555  0.2941  2338.2276  0.181865 -387.050369 -387.040169 -387.039225 -387.088010  35.888 -2013.260970 -2025.525006 -2037.379906 -1874.255176
116935  gdb_116936                   OCCC#CC1CCO1       6.62633    0.509250    0.494280   1.0333   82.65 -0.2445  0.0272  0.2718  2206.7425  0.157816 -422.968336 -422.958240 -422.957296 -423.006551  34.185 -1825.451291 -1836.002855 -1846.671763 -1699.920626
116936  gdb_116937                 C1C(CO1)C#CCCO       7.52323    0.480750    0.475010   2.5843   82.01 -0.2481  0.0447  0.2928  2270.7646  0.157982 -422.967218 -422.957166 -422.956221 -423.005161  34.109 -1824.749736 -1835.328911 -1845.997191 -1699.048388
116937  gdb_116938                    CC#CCC#CCCO       3.51181    0.475050    0.431900   1.5551   89.06 -0.2408  0.0475  0.2883  2505.1167  0.155817 -385.833407 -385.821894 -385.820950 -385.875081  37.770 -1877.457982 -1887.120993 -1897.789901 -1754.353894
116938  gdb_116939                    CCCC#CCC#CC       4.01400    0.453930    0.424170   0.3176   97.00 -0.2376  0.0498  0.2874  2656.0401  0.179261 -349.913105 -349.901398 -349.900453 -349.954268  39.039 -2063.802427 -2075.121435 -2086.975707 -1927.262744
116939  gdb_116940                    CC#CCC#CCOC       4.66812    0.451230    0.425380   1.0775   90.67 -0.2429  0.0357  0.2786  2590.4242  0.155232 -385.819988 -385.808515 -385.807570 -385.860900  37.256 -1869.037439 -1878.725550 -1889.393831 -1745.455189
116940  gdb_116941                  CC(=O)CC#CCCO       4.66917    0.541840    0.491380   2.0077   81.87 -0.2424 -0.0134  0.2290  2198.3037  0.154940 -423.015667 -423.004334 -423.003390 -423.056583  37.401 -1855.151920 -1864.927255 -1875.596163 -1731.316156
116941  gdb_116942                  CCCC#CCC(=O)C       4.07444    0.554700    0.504610   3.0817   89.18 -0.2349 -0.0124  0.2226  2204.6675  0.178759 -387.096115 -387.084791 -387.083847 -387.135414  38.549 -2041.966997 -2053.525713 -2065.380613 -1904.001613
116942  gdb_116943                  CCCC#CCC(=O)N       4.77651    0.535090    0.491640   3.0778   85.81 -0.2382  0.0299  0.2681  2252.7230  0.168248 -403.165066 -403.153736 -403.152792 -403.206007  38.319 -1936.630198 -1947.295969 -1958.557873 -1806.072558
116943  gdb_116944          C[NH2+]CC#CCC([O-])=O       2.08621    0.597900    0.476910   1.4788   85.23 -0.2414 -0.0525  0.1889  2193.9689  0.138219 -439.082899 -439.068832 -439.067888 -439.129489  41.963 -1748.736434 -1755.906979 -1765.982891 -1634.838530
116944  gdb_116945                  CC(=O)CC#CCOC       4.03243    0.584000    0.530180   3.3691   82.85 -0.2410 -0.0145  0.2265  2071.6586  0.154729 -423.003219 -422.992124 -422.991180 -423.042620  36.755 -1847.340688 -1857.265370 -1867.934278 -1722.554248
116945  gdb_116946                  COCC#CCC(=O)N       5.88335    0.496710    0.482230   2.4975   79.53 -0.2405  0.0259  0.2664  2272.1873  0.144400 -439.071864 -439.060859 -439.059915 -439.111637  36.439 -1741.811872 -1750.903850 -1760.979762 -1623.636239
116946  gdb_116947                C(CO)C#CCC(=O)N       4.65932    0.546650    0.495230   3.0928   77.87 -0.2422  0.0280  0.2702  2137.2525  0.144776 -439.085711 -439.074553 -439.073609 -439.126059  37.091 -1750.500989 -1759.496958 -1769.572870 -1632.686174
116947  gdb_116948          [NH3+]CCC#CCC([O-])=O       3.17950    0.904820    0.724550   6.1331   77.45 -0.2429  0.0298  0.2727  1522.5209  0.146881 -439.093887 -439.084150 -439.083206 -439.129586  34.551 -1755.631503 -1765.519162 -1775.595074 -1634.899398
116948  gdb_116949                   CC(C)CC#CCCO       5.02420    0.467520    0.451750   1.4951   92.32 -0.2424  0.0591  0.3015  2498.4595  0.202845 -388.272625 -388.260907 -388.259963 -388.312763  40.757 -2152.385990 -2165.474573 -2178.515465 -2001.576125
116949  gdb_116950                   CC(O)CC#CCCO       5.68935    0.457690    0.437050   0.7652   84.84 -0.2454  0.0570  0.3025  2470.5420  0.179428 -424.197705 -424.186285 -424.185341 -424.236080  39.530 -1969.039783 -1980.537631 -1992.392531 -1830.238558
116950  gdb_116951                   CCCC#CCC(C)C       5.68097    0.460680    0.440290   0.1387  100.38 -0.2387  0.0586  0.2973  2635.1494  0.226292 -352.352204 -352.340292 -352.339348 -352.391377  42.034 -2338.655762 -2353.400341 -2367.627225 -2174.125412
116951  gdb_116952                   CCCC#CCC(C)O       4.52757    0.508420    0.472490   1.2257   92.82 -0.2375  0.0558  0.2933  2424.6235  0.202535 -388.275984 -388.264232 -388.263288 -388.316093  40.943 -2154.493793 -2167.561041 -2180.601933 -2003.665730
116952  gdb_116953                   CC(C)CC#CCOC       4.82368    0.487340    0.475600   0.8500   93.70 -0.2417  0.0417  0.2833  2448.6240  0.202259 -388.259487 -388.247811 -388.246867 -388.298994  40.248 -2144.141777 -2157.256715 -2170.297607 -1992.935954
116953  gdb_116954                   COCC#CCC(C)O       4.47724    0.524990    0.483910   1.4049   85.95 -0.2432  0.0364  0.2796  2283.0799  0.178928 -424.184649 -424.173290 -424.172346 -424.223464  38.987 -1960.847026 -1972.383151 -1984.238051 -1822.321904
116954  gdb_116955                   CCCC#CCC1CC1       7.16091    0.454970    0.442160   0.1111   96.81 -0.2385  0.0594  0.2979  2575.1284  0.204423 -351.125662 -351.114873 -351.113928 -351.163933  38.205 -2196.841238 -2210.513404 -2223.553669 -2045.115837
116955  gdb_116956                   CCCC#CCC1CN1       6.10099    0.471530    0.460720   1.6224   93.12 -0.2409  0.0513  0.2922  2470.6886  0.193285 -367.165326 -367.154718 -367.153774 -367.203442  37.178 -2073.126584 -2086.023149 -2098.471045 -1927.681293
116956  gdb_116957                   CCCC#CCC1CO1       7.46859    0.456810    0.445010   1.6743   89.91 -0.2432  0.0535  0.2967  2506.6578  0.180397 -387.047321 -387.036779 -387.035835 -387.085688  36.472 -2011.348323 -2023.397750 -2035.252650 -1872.798100
116957  gdb_116958                   CCCC#CCN1CC1       3.77260    0.613720    0.571030   1.7544   91.97 -0.2323  0.0469  0.2792  2046.8804  0.192872 -367.157924 -367.147403 -367.146459 -367.196087  37.104 -2068.481762 -2081.432920 -2093.880816 -1923.065964
116958  gdb_116959                   COCC#CCC1CC1       6.48360    0.474700    0.466330   0.9237   90.21 -0.2415  0.0418  0.2833  2422.3374  0.180374 -387.032957 -387.022415 -387.021471 -387.071140  36.435 -2002.334783 -2014.384211 -2026.239111 -1863.669100
116959  gdb_116960                   COCC#CCC1CN1       7.18039    0.474600    0.462870   1.2772   86.72 -0.2455  0.0360  0.2815  2393.2469  0.169224 -403.072377 -403.062008 -403.061063 -403.110307  35.410 -1878.467017 -1889.735823 -1900.997100 -1746.019947
116960  gdb_116961                   COCC#CCC1CO1       7.03549    0.474470    0.465700   0.7936   83.27 -0.2456  0.0371  0.2827  2364.7745  0.156346 -422.954502 -422.944194 -422.943250 -422.992664  34.703 -1816.770332 -1827.188864 -1837.857772 -1691.206408
116961  gdb_116962                   COCC#CCN1CC1       3.41940    0.709350    0.662730   1.1678   84.03 -0.2384  0.0321  0.2706  1760.8491  0.169185 -403.065954 -403.055809 -403.054865 -403.103121  35.227 -1874.436526 -1885.845895 -1897.107799 -1741.510667
116962  gdb_116963                   C1CC1CC#CCCO       7.47202    0.451280    0.438180   1.3357   89.01 -0.2417  0.0568  0.2985  2490.4520  0.181010 -387.045997 -387.035419 -387.034475 -387.084211  36.925 -2010.517501 -2022.544338 -2034.399238 -1871.871270
116963  gdb_116964                   OCCC#CCC1CN1       6.31543    0.467860    0.459710   2.2660   85.33 -0.2432  0.0517  0.2949  2380.4635  0.169832 -403.085643 -403.075242 -403.074298 -403.123751  35.915 -1886.791551 -1898.040277 -1909.302182 -1754.456178
116964  gdb_116965                   OCCC#CCC1CO1       4.61168    0.519520    0.480330   1.1569   81.66 -0.2469  0.0543  0.3012  2236.5055  0.156988 -422.967793 -422.957479 -422.956534 -423.005826  35.200 -1825.110554 -1835.525321 -1846.193601 -1699.465682
116965  gdb_116966                   C1CN1CC#CCCO       4.28167    0.575300    0.551340   1.6910   84.43 -0.2342  0.0450  0.2791  2032.5771  0.169440 -403.078154 -403.067856 -403.066912 -403.115396  35.845 -1882.092136 -1893.405496 -1904.667400 -1749.213340
116966  gdb_116967                    CCCC#CCCC#C      12.49116    0.396990    0.389360   0.9054   96.63 -0.2453  0.0446  0.2899  2787.2686  0.179400 -349.907009 -349.895753 -349.894808 -349.947124  38.853 -2059.977133 -2071.579146 -2083.433419 -1922.779820
116967  gdb_116968                    CCCC#CCCC#N      12.57214    0.395410    0.387940   4.4625   91.17 -0.2589  0.0261  0.2851  2747.9735  0.169196 -366.015125 -366.004259 -366.003314 -366.054389  36.732 -1979.216724 -1990.174286 -2001.435563 -1847.862775
116968  gdb_116969                    COCC#CCCC#C       8.91375    0.421890    0.413970   1.3334   89.90 -0.2470  0.0323  0.2793  2597.3437  0.155422 -385.813980 -385.803010 -385.802066 -385.852690  37.047 -1865.267365 -1875.271113 -1885.940021 -1740.303340
116969  gdb_116970                    COCC#CCCC#N       8.36794    0.425310    0.414580   4.6766   84.34 -0.2596  0.0175  0.2770  2543.0584  0.145191 -401.921767 -401.911166 -401.910222 -401.960360  34.956 -1784.300506 -1793.646625 -1803.722537 -1665.640437
116970  gdb_116971                    C#CCCC#CCCO      13.30779    0.393870    0.386190   1.4028   88.75 -0.2490  0.0422  0.2912  2699.5415  0.156015 -385.827217 -385.816186 -385.815242 -385.866126  37.562 -1873.573702 -1883.539172 -1894.208080 -1748.734551
116971  gdb_116972                  C(CC#N)C#CCCO      13.41829    0.392140    0.384630   4.0719   83.33 -0.2623  0.0238  0.2861  2661.1236  0.145746 -401.935225 -401.924552 -401.923608 -401.975372  35.461 -1792.745522 -1802.046461 -1812.122373 -1675.060602
116972  gdb_116973                    CCCC#CCCC=O       6.96709    0.397200    0.388630   2.8055   90.95 -0.2441 -0.0254  0.2188  2794.3858  0.179260 -387.083709 -387.072477 -387.071532 -387.123352  37.682 -2034.182120 -2045.798567 -2057.652839 -1896.432599
116973  gdb_116974                    CCCC#CCNC=O       5.14402    0.454440    0.439890   3.9355   87.65 -0.2452  0.0266  0.2718  2510.0403  0.169152 -403.154126 -403.143177 -403.142233 -403.193959  36.786 -1929.765250 -1940.670101 -1951.932005 -1798.512330
116974  gdb_116975                    CCCC#CCOC=N       4.06667    0.504360    0.474830   3.8906   87.70 -0.2584  0.0205  0.2788  2355.0512  0.168610 -403.120341 -403.109430 -403.108486 -403.159921  36.626 -1908.564858 -1919.493555 -1930.755459 -1777.153179
116975  gdb_116976                    CCCC#CCOC=O       4.31970    0.488400    0.463490   4.3881   83.26 -0.2649  0.0025  0.2675  2372.4221  0.156351 -423.023656 -423.012931 -423.011987 -423.063109  35.633 -1860.165089 -1870.321950 -1880.990858 -1735.411280
116976  gdb_116977                    COCC#CCCC=O       8.20380    0.400460    0.395920   2.7441   84.49 -0.2468 -0.0277  0.2192  2691.6919  0.155223 -422.990596 -422.979599 -422.978655 -423.029920  35.906 -1839.419642 -1849.405820 -1860.074728 -1714.584884
116977  gdb_116978                    COCC#CCNC=O       5.44793    0.464440    0.449550   4.6315   81.31 -0.2485  0.0217  0.2701  2405.8740  0.145093 -439.060555 -439.049843 -439.048899 -439.099787  35.036 -1734.715373 -1743.991211 -1754.067123 -1616.200258
116978  gdb_116979                    COCC#CCOC=N       3.64666    0.550870    0.497380   3.7730   81.01 -0.2609  0.0135  0.2744  2186.3802  0.144620 -439.026917 -439.016285 -439.015341 -439.065413  34.845 -1713.607225 -1722.933264 -1733.009176 -1594.630263
116979  gdb_116980                    COCC#CCOC=O       3.84915    0.529390    0.483970   4.3886   76.57 -0.2651 -0.0024  0.2627  2211.5607  0.132364 -458.929884 -458.919431 -458.918487 -458.968330  33.855 -1664.989082 -1673.538893 -1683.021809 -1552.718310
116980  gdb_116981                  C(CC#CCCO)C=O       6.98968    0.396370    0.386390   2.0041   83.15 -0.2466 -0.0269  0.2197  2697.8341  0.155778 -423.003971 -422.992918 -422.991974 -423.043819  36.424 -1847.812575 -1857.763612 -1868.432520 -1723.306631
116981  gdb_116982                  C(CO)C#CCNC=O       5.05535    0.457140    0.440470   2.6661   79.84 -0.2481  0.0245  0.2727  2404.5683  0.145747 -439.074342 -439.063626 -439.062682 -439.113637  35.497 -1743.366839 -1752.640167 -1762.716079 -1624.891257
116982  gdb_116983                    OCCC#CCOC=N       3.76909    0.517770    0.482010   2.7598   79.89 -0.2616  0.0182  0.2798  2229.7988  0.145175 -439.040476 -439.029785 -439.028841 -439.079574  35.350 -1722.115619 -1731.404635 -1741.480547 -1603.516418
116983  gdb_116984                  C(CO)C#CCOC=O       3.99668    0.499950    0.469360   3.6982   75.51 -0.2690  0.0004  0.2694  2250.3938  0.132897 -458.943677 -458.933159 -458.932215 -458.982992  34.361 -1673.644314 -1682.153336 -1691.636252 -1561.918847
116984  gdb_116985                 CCCC(=O)C#CC#C       4.78821    0.568940    0.513310   2.8294   95.24 -0.2616 -0.0766  0.1850  2088.5990  0.131933 -384.658210 -384.647897 -384.646953 -384.695012  35.621 -1767.862908 -1776.501824 -1785.984740 -1655.072558
116985  gdb_116986                 CCCC(=O)C#CC#N       4.82589    0.563910    0.509640   3.9459   86.70 -0.2883 -0.1029  0.1854  2063.0518  0.121713 -400.754211 -400.744287 -400.743343 -400.790813  33.396 -1679.500228 -1687.494065 -1696.383985 -1572.961750
116986  gdb_116987                 CCNC(=O)C#CC#C       5.20214    0.596360    0.557960   3.6588   92.98 -0.2538 -0.0559  0.1978  1948.1270  0.121733 -400.726366 -400.716268 -400.715323 -400.763580  34.885 -1662.027240 -1669.911891 -1678.801183 -1555.872797
116987  gdb_116988                 CCNC(=O)C#CC#N       5.17122    0.592000    0.552730   5.3964   84.93 -0.2791 -0.0822  0.1969  1924.5231  0.111582 -416.823356 -416.813665 -416.812721 -416.860269  32.615 -1574.285167 -1581.536033 -1589.832957 -1474.319218
116988  gdb_116989                 CCOC(=N)C#CC#C       4.69308    0.617410    0.549360   0.8718   93.68 -0.2558 -0.0571  0.1987  1948.3512  0.121541 -400.702280 -400.692461 -400.691517 -400.737856  34.464 -1646.913058 -1654.972784 -1663.862704 -1539.730756
116989  gdb_116990                 CCOC(=N)C#CC#N       4.70657    0.613290    0.546280   3.7901   85.50 -0.2867 -0.0835  0.2032  1919.9570  0.111363 -416.799297 -416.789876 -416.788932 -416.834709  32.195 -1559.187928 -1566.608221 -1574.905145 -1458.280088
116990  gdb_116991                 CCOC(=O)C#CC#C       4.83277    0.615580    0.549770   2.0265   88.49 -0.2625 -0.0675  0.1951  1933.1432  0.109278 -420.602244 -420.592509 -420.591565 -420.638014  33.467 -1596.410506 -1603.634390 -1611.931314 -1496.087505
116991  gdb_116992                 CCOC(=O)C#CC#N       4.80843    0.612130    0.546720   4.7134   80.15 -0.2994 -0.0939  0.2055  1904.7361  0.099073 -436.698167 -436.688813 -436.687869 -436.733795  31.257 -1507.998881 -1514.572665 -1522.276593 -1413.964147
116992  gdb_116993                 CNCC(=O)C#CC#N       5.42987    0.591100    0.563630   2.9662   84.44 -0.2415 -0.1078  0.1337  1886.8547  0.110860 -416.788094 -416.778411 -416.777467 -416.824048  32.571 -1552.157944 -1559.413831 -1567.710755 -1451.590214
116993  gdb_116994                 COCC(=O)C#CC#C       5.18257    0.584540    0.528790   3.9811   88.74 -0.2649 -0.0794  0.1854  1983.3944  0.108297 -420.563660 -420.553734 -420.552789 -420.599765  33.603 -1572.198699 -1579.302729 -1587.599025 -1472.085913
116994  gdb_116995                 COCC(=O)C#CC#N       5.23606    0.579080    0.524860   4.2363   80.43 -0.2841 -0.1059  0.1782  1958.1755  0.097932 -436.659194 -436.649613 -436.648669 -436.695150  31.513 -1483.542973 -1489.974312 -1497.678240 -1389.714062
116995  gdb_116996                 C#CC#CC(=O)CCO       4.99226    0.565480    0.511140   1.5705   87.62 -0.2643 -0.0794  0.1848  2019.1771  0.108588 -420.577565 -420.567517 -420.566573 -420.613907  34.312 -1580.924212 -1587.951685 -1596.248609 -1480.960146
116996  gdb_116997               C(CO)C(=O)C#CC#N       5.02554    0.560610    0.507500   3.9947   79.11 -0.2846 -0.1058  0.1788  1993.3181  0.098327 -436.673208 -436.663541 -436.662597 -436.709375  32.103 -1492.336884 -1498.714258 -1506.418186 -1398.640377
116997  gdb_116998                 CCCC(=O)C#CC=O       4.33690    0.552430    0.503830   3.0848   83.12 -0.2762 -0.0814  0.1947  2129.4729  0.131880 -421.822027 -421.811547 -421.810603 -421.859747  34.437 -1733.983697 -1742.517192 -1752.000108 -1621.513376
116998  gdb_116999                 CCNC(=O)C#CC=O       4.40726    0.590930    0.551530   3.7695   81.15 -0.2694 -0.0803  0.1891  1967.7992  0.121641 -437.890630 -437.880314 -437.879370 -437.929128  33.691 -1628.428526 -1636.175752 -1645.065672 -1522.823781
116999  gdb_117000                 CCOC(=N)C#CC=O       4.56281    0.589850    0.535000   2.6676   81.87 -0.2777 -0.0812  0.1965  1997.3302  0.121425 -437.866129 -437.856062 -437.855118 -437.903467  33.249 -1613.053928 -1620.957403 -1629.847323 -1506.721273
117000  gdb_117001                 CCOC(=O)C#CC=O       4.36904    0.597310    0.539820   3.5228   76.66 -0.2834 -0.0801  0.2032  1970.0711  0.109166 -457.766152 -457.756203 -457.755259 -457.803140  32.311 -1562.588399 -1569.677368 -1577.974292 -1462.773680
117001  gdb_117002                 CNCC(=O)C#CC=O       5.14124    0.574150    0.551700   2.3917   81.40 -0.2355 -0.0856  0.1499  1959.2218  0.121029 -437.856222 -437.845981 -437.845037 -437.893395  33.585 -1606.837196 -1614.631485 -1623.521405 -1500.401002
117002  gdb_117003                 COCC(=O)C#CC=O       4.61286    0.568590    0.518950   3.5508   76.49 -0.2775 -0.0874  0.1901  2020.7878  0.107961 -457.727195 -457.716976 -457.716032 -457.764708  32.615 -1538.142531 -1545.062072 -1553.358996 -1438.657254
117003  gdb_117004               C(CO)C(=O)C#CC=O       4.50927    0.548500    0.501380   2.8240   75.50 -0.2791 -0.0828  0.1963  2059.4779  0.108489 -457.741193 -457.730961 -457.730017 -457.778589  33.140 -1546.926402 -1553.837786 -1562.134710 -1447.367706
117004  gdb_117005                  CCC#CC(=O)CCO       3.38805    0.581530    0.502490   2.2686   84.10 -0.2547 -0.0453  0.2094  2171.5029  0.155757 -423.015863 -423.004796 -423.003852 -423.055097  37.009 -1855.274912 -1865.217164 -1875.886072 -1730.383678
117005  gdb_117006                  CCC#CC(=O)COC       3.48640    0.601830    0.519880   4.5790   85.09 -0.2541 -0.0448  0.2093  2130.8165  0.155278 -423.002235 -422.991222 -422.990278 -423.041477  36.442 -1846.723219 -1856.699357 -1867.368265 -1721.837005
117006  gdb_117007                  CCCC(=O)C#CCC       4.87146    0.528690    0.484360   3.2956   91.85 -0.2510 -0.0419  0.2091  2340.9737  0.179221 -387.096166 -387.084895 -387.083951 -387.134795  38.273 -2041.999000 -2053.590973 -2065.445873 -1903.613185
117007  gdb_117008                  CCCC(=O)C#CCO       4.97450    0.520400    0.476640   4.5183   84.72 -0.2555 -0.0458  0.2096  2285.2497  0.155311 -423.009304 -422.998148 -422.997204 -423.048412  37.070 -1851.159080 -1861.045484 -1871.714392 -1726.188780
117008  gdb_117009                  CCC#CC(=O)NCC       4.85746    0.562180    0.529820   3.7853   89.48 -0.2456 -0.0120  0.2337  2174.5725  0.168849 -403.164089 -403.152933 -403.151989 -403.204542  37.578 -1936.017122 -1946.792079 -1958.053983 -1805.153258
117009  gdb_117010                  CCNC(=O)C#CCO       4.99153    0.552210    0.521740   5.1458   82.24 -0.2503 -0.0159  0.2344  2121.0410  0.145046 -439.076857 -439.065875 -439.064931 -439.116525  36.381 -1744.945024 -1754.051435 -1764.127347 -1626.703503
117010  gdb_117011                  CCOC(=N)C#CCC       4.69048    0.573720    0.518130   1.9446   89.84 -0.2506 -0.0139  0.2366  2184.6583  0.168815 -403.139526 -403.128732 -403.127788 -403.177019  37.097 -1920.603619 -1931.605734 -1942.867638 -1787.882328
117011  gdb_117012                  CCOC(=N)C#CCO       4.84325    0.564030    0.510030   2.7473   82.72 -0.2530 -0.0173  0.2357  2129.8364  0.144976 -439.053340 -439.042660 -439.041716 -439.091570  35.875 -1730.187895 -1739.483813 -1749.559725 -1611.044016
117012  gdb_117013                  CCC#CC(=O)OCC       4.83154    0.572730    0.518990   2.2643   85.32 -0.2612 -0.0272  0.2341  2168.7999  0.156476 -423.040905 -423.030175 -423.029231 -423.078662  36.153 -1870.988992 -1881.142715 -1891.811623 -1745.170927
117013  gdb_117014                  CCOC(=O)C#CCO       4.92419    0.563770    0.510690   3.5921   78.14 -0.2703 -0.0310  0.2394  2113.9487  0.132630 -458.953917 -458.943320 -458.942376 -458.992065  34.937 -1680.070006 -1688.529455 -1698.012371 -1567.612236
117014  gdb_117015                  COCC(=O)C#CCO       5.27406    0.535630    0.490740   5.6398   78.26 -0.2586 -0.0487  0.2098  2171.6401  0.131506 -458.915019 -458.904194 -458.903250 -458.953485  35.214 -1655.661161 -1663.977538 -1673.460454 -1543.402939
117015  gdb_117016                C(CO)C(=O)C#CCO       5.14886    0.517280    0.474190   3.2660   77.25 -0.2592 -0.0492  0.2101  2211.0422  0.131959 -458.928940 -458.918049 -458.917104 -458.967475  35.782 -1664.396714 -1672.671675 -1682.153964 -1552.181790
117016  gdb_117017               CCCC(=O)C(=O)C#C       4.28500    0.783940    0.670820   0.3514   77.24 -0.2518 -0.1015  0.1503  1644.5958  0.131435 -421.820300 -421.810024 -421.809079 -421.857060  35.174 -1732.899989 -1741.561496 -1751.043784 -1619.827260
117017  gdb_117018               CCCC(=O)C(=O)C#N       4.31813    0.779060    0.668060   4.1083   71.75 -0.2801 -0.1315  0.1487  1624.4218  0.120770 -437.917973 -437.907985 -437.907041 -437.954501  33.441 -1645.586504 -1653.539553 -1662.429473 -1538.745567
117018  gdb_117019               CCNC(=N)C(=O)C#C       4.24551    0.840800    0.707970   0.4683   79.94 -0.2298 -0.0868  0.1430  1561.9331  0.133387 -417.993979 -417.983718 -417.982774 -418.031265  35.393 -1681.010015 -1689.680307 -1699.163223 -1567.907165
117019  gdb_117020               CCNC(=N)C(=O)C#N       4.25330    0.838310    0.706430   3.7020   74.77 -0.2499 -0.1158  0.1341  1538.8058  0.122637 -434.091908 -434.081927 -434.080982 -434.128604  33.743 -1593.857172 -1601.813986 -1610.703279 -1486.761466
117020  gdb_117021               CCNC(=O)C(=O)C#C       3.96411    0.862930    0.747020   1.0835   75.44 -0.2507 -0.0904  0.1603  1505.0641  0.121604 -437.894425 -437.884534 -437.883590 -437.930805  34.014 -1630.809922 -1638.823840 -1647.713760 -1523.876114
117021  gdb_117022               CCOC(=N)C(=O)C#C       2.41450    1.162070    0.792250   3.2489   74.73 -0.2768 -0.0909  0.1859  1396.0821  0.121203 -437.867601 -437.857879 -437.856934 -437.903164  33.742 -1613.977621 -1622.097587 -1630.986880 -1506.531137
117022  gdb_117023               CCOC(=N)C(=O)C#N       4.28608    0.866850    0.727570   3.1708   70.10 -0.2921 -0.1187  0.1733  1487.8537  0.110352 -453.962496 -453.953006 -453.952062 -453.997984  32.141 -1524.920916 -1532.297284 -1540.594208 -1423.804743
117023  gdb_117024               CCOC(=O)C(=O)C#C       3.81956    0.931140    0.799300   1.5242   70.35 -0.2656 -0.0955  0.1701  1411.0490  0.108950 -457.763033 -457.753388 -457.752444 -457.799043  32.867 -1560.631198 -1567.910930 -1576.207854 -1460.202775
117024  gdb_117025               CCOC(=O)C(=O)C#N       4.36034    0.864790    0.728240   4.7232   65.47 -0.2953 -0.1258  0.1695  1476.2228  0.098010 -473.861088 -473.851607 -473.850663 -473.897012  31.305 -1473.557422 -1480.050885 -1487.754813 -1379.452407
117025  gdb_117026               CNCC(=O)C(=O)C#N       3.65405    0.891430    0.769700   3.0069   68.10 -0.2414 -0.1361  0.1053  1438.4714  0.109775 -453.950623 -453.940813 -453.939869 -453.986849  32.667 -1517.470502 -1524.646067 -1532.942991 -1416.817431
117026  gdb_117027               COCC(=O)C(=O)C#C       4.44202    0.821170    0.699110   0.6959   71.22 -0.2555 -0.1057  0.1498  1543.5700  0.107558 -457.726035 -457.716063 -457.715119 -457.762222  33.373 -1537.414620 -1544.489157 -1552.786081 -1437.097266
117027  gdb_117028               COCC(=O)C(=O)C#N       4.48149    0.815350    0.695850   4.5926   65.90 -0.2839 -0.1359  0.1480  1524.1336  0.096857 -473.822840 -473.813146 -473.812202 -473.858849  31.655 -1449.556458 -1455.916261 -1463.620189 -1355.504781
117028  gdb_117029               C#CC(=O)C(=O)CCO       4.37973    0.783370    0.669960   1.6670   69.84 -0.2556 -0.1041  0.1515  1574.0214  0.107982 -457.739608 -457.729562 -457.728618 -457.776104  33.897 -1545.931800 -1552.959901 -1561.256825 -1445.808346
117029  gdb_117030             C(CO)C(=O)C(=O)C#N       4.41164    0.778890    0.667420   3.8465   64.43 -0.2842 -0.1341  0.1501  1553.1210  0.097297 -473.836993 -473.827238 -473.826294 -473.873252  32.158 -1458.437593 -1464.759118 -1472.463046 -1364.542793
117030  gdb_117031               CCCC(=O)C(=O)C=O       3.31487    0.811990    0.722710   2.0177   70.80 -0.2459 -0.1125  0.1334  1595.8399  0.131154 -458.990150 -458.979804 -458.978860 -459.027299  34.338 -1702.806540 -1711.423493 -1720.906409 -1589.721888
117031  gdb_117032               CCNC(=N)C(=O)C=O       2.43395    1.129130    0.779960   2.1953   73.38 -0.2324 -0.1211  0.1113  1421.4409  0.133632 -455.164827 -455.154812 -455.153868 -455.201161  34.203 -1651.542820 -1660.366851 -1669.849767 -1537.586558
117032  gdb_117033               CCNC(=O)C(=O)C=O       4.25973    0.793470    0.702000   3.8795   68.61 -0.2442 -0.1177  0.1264  1575.3929  0.121538 -475.063650 -475.053693 -475.052749 -475.100768  33.087 -1600.324280 -1608.296154 -1617.186074 -1493.597549
117033  gdb_117034               CCOC(=N)C(=O)C=O       2.45049    1.161190    0.822050   1.3872   68.67 -0.2592 -0.1101  0.1490  1366.5243  0.120842 -475.037255 -475.027406 -475.026462 -475.073581  32.960 -1583.761180 -1591.800825 -1600.690745 -1476.537462
117034  gdb_117035               CCOC(=O)C(=O)C=O       2.93073    0.922290    0.853360   2.1366   64.55 -0.2583 -0.1110  0.1473  1413.4120  0.108328 -494.935154 -494.925234 -494.924290 -494.972179  32.260 -1531.962822 -1539.069361 -1547.366285 -1431.915297
117035  gdb_117036               COCC(=O)C(=O)C=O       4.85574    0.752450    0.656850   2.8905   64.46 -0.2478 -0.1304  0.1174  1618.6213  0.107362 -494.894063 -494.883989 -494.883045 -494.931263  32.476 -1506.177850 -1513.187753 -1521.484677 -1406.240139
117036  gdb_117037             C(CO)C(=O)C(=O)C=O       4.76786    0.719680    0.630120   3.4653   63.16 -0.2469 -0.1286  0.1183  1650.9561  0.107808 -494.907546 -494.897408 -494.896464 -494.945240  32.968 -1514.638554 -1521.608296 -1529.905220 -1415.010832
117037  gdb_117038                CCC(=O)C(=O)CCO       4.49532    0.698020    0.613230   1.3576   73.07 -0.2398 -0.0817  0.1581  1804.7167  0.154871 -460.192909 -460.181956 -460.181012 -460.230885  36.862 -1829.697017 -1839.710178 -1850.379086 -1703.760354
117038  gdb_117039                CCC(=O)C(=O)COC       4.56938    0.729520    0.638990   1.0128   74.27 -0.2402 -0.0828  0.1574  1769.9542  0.154390 -460.179744 -460.168830 -460.167886 -460.217482  36.369 -1821.435861 -1831.473495 -1842.142403 -1695.349850
117039  gdb_117040                CCCC(=O)C(=N)NC       4.44192    0.722960    0.631390   2.0282   82.67 -0.2333 -0.0463  0.1870  1825.0306  0.180390 -420.442752 -420.431679 -420.430735 -420.480306  38.154 -1961.933871 -1973.648837 -1985.503737 -1822.257271
117040  gdb_117041                CCCC(=O)C(=N)OC       4.49979    0.730340    0.638230   2.7486   78.38 -0.2485 -0.0526  0.1959  1790.4878  0.168052 -440.307555 -440.296933 -440.295989 -440.344557  36.694 -1889.367476 -1900.476895 -1911.738799 -1756.082054
117041  gdb_117042                CCCC(=O)C(=O)CC       4.37986    0.700260    0.615020   0.0847   80.35 -0.2362 -0.0787  0.1575  1877.2128  0.178305 -424.273507 -424.262316 -424.261372 -424.311745  38.148 -2016.606221 -2028.247767 -2040.102668 -1877.719026
117042  gdb_117043                CCCC(=O)C(=O)CO       4.49303    0.697880    0.613100   1.3879   73.59 -0.2391 -0.0817  0.1574  1812.3933  0.154788 -460.187356 -460.176480 -460.175536 -460.224915  36.852 -1826.212460 -1836.273939 -1846.942847 -1700.014125
117043  gdb_117044                CCCC(=O)C(=O)NC       4.45642    0.723320    0.631970   1.2427   78.49 -0.2376 -0.0580  0.1796  1807.4299  0.168489 -440.345745 -440.334877 -440.333933 -440.383129  36.972 -1913.332044 -1924.287096 -1935.549000 -1780.286331
117044  gdb_117045                CCCC(=O)C(=O)OC       4.51407    0.732710    0.640310   1.0874   73.90 -0.2498 -0.0681  0.1817  1769.2910  0.155695 -460.211902 -460.201197 -460.200252 -460.249415  35.936 -1841.615296 -1851.784079 -1862.452360 -1715.388095
117045  gdb_117046                CCC(=O)C(=N)NCC       3.99944    0.764660    0.653000   0.6287   82.92 -0.2244 -0.0529  0.1716  1775.2064  0.180571 -420.443096 -420.432103 -420.431159 -420.480545  38.264 -1962.149734 -1973.914901 -1985.769801 -1822.407245
117046  gdb_117047                CCNC(=N)C(=O)CO       4.08388    0.765140    0.652780   1.8210   76.18 -0.2356 -0.0694  0.1661  1705.8287  0.157208 -456.364645 -456.354098 -456.353154 -456.401520  36.654 -1776.587793 -1786.855095 -1797.524003 -1649.600052
117047  gdb_117048                CCNC(=N)C(=O)NC       3.96588    0.785820    0.678490   1.8569   80.63 -0.2245 -0.0179  0.2066  1706.8762  0.170341 -436.509954 -436.499108 -436.498163 -436.547530  37.289 -1855.499560 -1866.467790 -1877.729066 -1722.214138
117048  gdb_117049                CCNC(=N)C(=O)OC       4.20103    0.798420    0.680410   1.6131   76.13 -0.2242 -0.0351  0.1891  1671.1144  0.157829 -456.386193 -456.375542 -456.374598 -456.423372  36.145 -1790.109357 -1800.311398 -1810.980306 -1663.312378
117049  gdb_117050                CCNC(=O)C(=N)OC       4.13569    0.803310    0.710800   2.9981   76.23 -0.2446 -0.0260  0.2185  1639.3039  0.158040 -456.380653 -456.370335 -456.369391 -456.417682  35.642 -1786.632957 -1797.043959 -1807.712867 -1659.741852
117050  gdb_117051                CCC(=O)C(=O)NCC       4.03258    0.768750    0.682380   1.3263   78.56 -0.2370 -0.0576  0.1794  1722.8024  0.168584 -440.348565 -440.337818 -440.336874 -440.386099  36.935 -1915.101620 -1926.132600 -1937.394504 -1782.150033
117051  gdb_117052                CCNC(=O)C(=O)CO       4.12754    0.766700    0.680520   1.0650   71.78 -0.2397 -0.0598  0.1799  1659.6416  0.145036 -476.262779 -476.252318 -476.251373 -476.299809  35.656 -1724.936900 -1734.369615 -1744.444900 -1604.783986
117052  gdb_117053                CCNC(=O)C(=O)NC       4.09443    0.796580    0.702970   0.1734   76.60 -0.2379 -0.0250  0.2129  1654.7993  0.158854 -456.422207 -456.411765 -456.410821 -456.459207  35.649 -1812.708466 -1823.041657 -1833.710565 -1685.799163
117053  gdb_117054                CCNC(=O)C(=O)OC       4.16806    0.806340    0.713260   1.9285   71.96 -0.2476 -0.0414  0.2063  1618.3439  0.145878 -476.285807 -476.275473 -476.274529 -476.322939  34.792 -1739.387177 -1748.899586 -1758.975498 -1619.298270
117054  gdb_117055                CCOC(=N)C(=N)OC       4.33554    0.813850    0.694180   2.6439   76.35 -0.2615 -0.0271  0.2344  1645.1344  0.157532 -456.351159 -456.340922 -456.339978 -456.387645  35.475 -1768.125207 -1778.587037 -1789.255945 -1640.893364
117055  gdb_117056                CCOC(=N)C(=O)CC       3.19160    0.890270    0.745170   2.6736   77.86 -0.2590 -0.0580  0.2010  1590.0653  0.168511 -440.319452 -440.309011 -440.308067 -440.355811  36.571 -1896.832950 -1908.055949 -1919.317853 -1763.144040
117056  gdb_117057                CCOC(=N)C(=O)CO       3.28950    0.891190    0.747700   2.4419   71.19 -0.2766 -0.0743  0.2022  1522.7268  0.145194 -476.241244 -476.231257 -476.230313 -476.277007  34.948 -1711.423493 -1721.153648 -1731.229560 -1590.475526
117057  gdb_117058                CCOC(=N)C(=O)NC       2.76151    0.964300    0.724450   4.0931   75.95 -0.2582 -0.0262  0.2320  1573.2239  0.158133 -456.390507 -456.380050 -456.379106 -456.427129  35.793 -1792.816431 -1803.140209 -1813.809117 -1665.669930
117058  gdb_117059                CCOC(=N)C(=O)OC       4.35383    0.818210    0.697790   1.3278   71.73 -0.2619 -0.0432  0.2188  1622.8502  0.145344 -476.257489 -476.247221 -476.246277 -476.294209  34.656 -1721.617377 -1731.171202 -1741.247114 -1601.269936
117059  gdb_117060                CCOC(=O)C(=N)NC       4.39144    0.801900    0.686820   1.4422   76.28 -0.2305 -0.0284  0.2021  1666.5506  0.157414 -456.384486 -456.373849 -456.372905 -456.421700  36.146 -1789.038199 -1799.249026 -1809.917934 -1662.263183
117060  gdb_117061                CCOC(=O)C(=N)OC       4.24549    0.849710    0.757810   1.5072   71.68 -0.2644 -0.0382  0.2263  1545.5056  0.145315 -476.249574 -476.239499 -476.238555 -476.286451  34.492 -1716.650643 -1726.325577 -1736.401489 -1596.401721
117061  gdb_117062                CCC(=O)C(=O)OCC       4.18426    0.804350    0.723550   1.3159   73.75 -0.2487 -0.0667  0.1819  1632.6429  0.155772 -460.216920 -460.206366 -460.205422 -460.254224  35.914 -1844.764136 -1855.027673 -1865.696581 -1718.405786
117062  gdb_117063                CCOC(=O)C(=O)CO       4.28829    0.805030    0.724220   3.0742   67.20 -0.2699 -0.0834  0.1865  1563.5044  0.132555 -496.138198 -496.128141 -496.127197 -496.174666  34.238 -1659.032140 -1667.829816 -1677.312732 -1545.264130
117063  gdb_117064                CCOC(=O)C(=O)NC       4.40136    0.802180    0.687280   1.7485   72.14 -0.2467 -0.0397  0.2070  1650.2276  0.145621 -476.288697 -476.278282 -476.277338 -476.325644  34.927 -1741.200678 -1750.662259 -1760.738171 -1620.995682
117064  gdb_117065                CCOC(=O)C(=O)OC       4.42120    0.818050    0.699390   0.3164   67.56 -0.2635 -0.0533  0.2102  1608.4288  0.132781 -496.155535 -496.145239 -496.144295 -496.194149  33.845 -1669.911263 -1678.558965 -1688.041881 -1557.489888
117065  gdb_117066                CNC(=N)C(=O)CCO       4.57224    0.717400    0.627320   1.7836   75.26 -0.2269 -0.0566  0.1702  1755.1724  0.157071 -456.360337 -456.349391 -456.348447 -456.398081  37.033 -1773.884484 -1783.901410 -1794.570318 -1647.442048
117066  gdb_117067                CNC(=N)C(=O)COC       4.65264    0.748950    0.653030   1.1515   76.41 -0.2286 -0.0565  0.1722  1724.1821  0.156514 -456.345887 -456.334978 -456.334033 -456.383438  36.557 -1764.816979 -1774.857123 -1785.525404 -1638.253434
117067  gdb_117068                CNC(=O)C(=O)CCO       4.57354    0.721110    0.630160   2.3846   71.16 -0.2409 -0.0614  0.1795  1735.4699  0.145005 -476.265038 -476.254386 -476.253442 -476.302228  35.713 -1726.354443 -1735.667304 -1745.743216 -1606.301931
117068  gdb_117069                CNC(=O)C(=O)COC       4.64551    0.754780    0.657310   0.8673   72.37 -0.2414 -0.0615  0.1799  1701.1049  0.144615 -476.252231 -476.241655 -476.240711 -476.289112  35.179 -1718.317935 -1727.678487 -1737.754399 -1598.071523
117069  gdb_117070                COC(=N)C(=O)CCO       3.06575    0.844540    0.670360   1.6197   70.87 -0.2635 -0.0618  0.2016  1632.9727  0.144978 -476.234730 -476.224382 -476.223437 -476.271210  35.285 -1707.335900 -1716.839524 -1726.914808 -1586.837857
117070  gdb_117071                COC(=O)C(=O)CCO       4.63769    0.730460    0.638530   0.6412   66.60 -0.2536 -0.0713  0.1823  1697.6193  0.132267 -496.131245 -496.120776 -496.119832 -496.168502  34.652 -1654.669069 -1663.208212 -1672.691128 -1541.396165
117071  gdb_117072                COCC(=O)C(=N)OC       4.31800    0.818210    0.723010   3.6329   71.35 -0.2387 -0.0595  0.1792  1578.2106  0.144499 -476.215162 -476.204924 -476.203980 -476.251497  34.878 -1695.056804 -1704.629454 -1714.705366 -1574.467772
117072  gdb_117073                COCC(=O)C(=O)CO       4.68924    0.727040    0.636930   0.3262   67.56 -0.2431 -0.0858  0.1573  1705.9258  0.130868 -496.093464 -496.082865 -496.081921 -496.130540  35.073 -1630.961152 -1639.418718 -1648.901634 -1517.574668
117073  gdb_117074                COCC(=O)C(=O)OC       4.71252    0.764720    0.666200   2.1123   67.85 -0.2536 -0.0719  0.1817  1663.4997  0.131771 -496.118029 -496.107592 -496.106648 -496.155069  34.167 -1646.375911 -1654.935133 -1664.418049 -1532.966836
117074  gdb_117075              C(CO)C(=O)C(=O)CO       4.61198    0.695530    0.611170   2.6981   66.34 -0.2426 -0.0848  0.1578  1739.9705  0.131339 -496.106632 -496.095993 -496.095049 -496.143915  35.569 -1639.224190 -1647.656656 -1657.139572 -1525.967601
117075  gdb_117076               CC(C)(C)C(=O)CCO       2.87311    0.857020    0.780950   1.1735   82.15 -0.2388 -0.0098  0.2290  1598.8105  0.201588 -425.450414 -425.438870 -425.437926 -425.487676  41.429 -2127.274335 -2140.471477 -2153.512369 -1974.403730
117076  gdb_117077               CC(C)(C(=O)CCO)O       2.94443    0.858530    0.785050   0.9203   75.16 -0.2349 -0.0149  0.2199  1556.4574  0.177605 -461.380007 -461.368648 -461.367703 -461.417348  40.421 -1946.760076 -1958.295574 -1970.149847 -1807.053983
117077  gdb_117078               CCCC(=O)C(C)(C)C       2.82857    0.856210    0.780930   2.3976   89.46 -0.2351 -0.0062  0.2288  1668.8207  0.225005 -389.530115 -389.518361 -389.517417 -389.567549  42.682 -2313.620663 -2328.463761 -2342.690645 -2147.743051
117078  gdb_117079               CCCC(=O)C(C)(C)O       2.91516    0.861390    0.788040   2.3963   82.76 -0.2386 -0.0085  0.2301  1623.5124  0.201008 -425.460609 -425.449038 -425.448093 -425.498008  41.707 -2133.671790 -2146.851989 -2159.892253 -1980.887153
117079  gdb_117080               CCNC(=O)C(C)(C)C       2.76044    0.947970    0.893360   3.2456   86.84 -0.2357  0.0379  0.2736  1517.8242  0.214946 -405.600364 -405.588903 -405.587959 -405.638010  41.802 -2209.098371 -2223.236149 -2236.870037 -2049.731166
117080  gdb_117081               CCNC(=O)C(C)(C)O       2.78244    0.958070    0.890950   2.5994   80.05 -0.2311  0.0368  0.2679  1478.4160  0.191401 -441.534051 -441.522873 -441.521929 -441.571194  40.392 -2031.153134 -2043.690764 -2056.138660 -1884.585230
117081  gdb_117082               CCOC(=N)C(C)(C)C       2.73795    0.981760    0.869580   1.1712   87.09 -0.2560  0.0375  0.2935  1518.2857  0.214706 -405.576029 -405.564748 -405.563804 -405.612618  41.380 -2193.827940 -2208.078669 -2221.712557 -2033.797457
117082  gdb_117083               CCOC(=N)C(C)(C)O       2.81765    0.989600    0.875680   1.1238   79.98 -0.2509  0.0264  0.2773  1472.1223  0.191135 -441.504546 -441.493585 -441.492641 -441.540648  40.155 -2012.638481 -2025.312280 -2037.760176 -1865.417340
117083  gdb_117084               CCOC(=O)C(C)(C)C       2.78270    0.979060    0.871990   1.8864   82.88 -0.2596  0.0203  0.2799  1503.5934  0.202055 -425.481987 -425.470567 -425.469623 -425.520010  40.657 -2147.086677 -2160.361630 -2173.402522 -1994.693606
117084  gdb_117085               CCOC(=O)C(C)(C)O       2.87974    1.005120    0.952940   2.1110   75.56 -0.2544  0.0099  0.2644  1399.2404  0.178613 -461.409122 -461.398105 -461.397161 -461.445906  39.414 -1965.030001 -1976.780107 -1988.635007 -1824.974385
117085  gdb_117086               CC(C)(C)C(=O)COC       2.90661    0.897580    0.817050   3.4365   83.32 -0.2377 -0.0089  0.2289  1570.3336  0.201195 -425.435985 -425.424567 -425.423623 -425.472848  40.840 -2118.220008 -2131.496216 -2144.537108 -1965.099027
117086  gdb_117087               CC(C)(C(=O)COC)O       2.99880    0.904530    0.826590   3.3532   76.55 -0.2414 -0.0109  0.2304  1522.9609  0.177052 -461.367379 -461.356036 -461.355092 -461.404642  39.951 -1938.835893 -1950.381431 -1962.236331 -1799.080853
117087  gdb_117088                CCCC(=O)C(=NC)N       3.05360    0.823300    0.659560   1.7983   83.59 -0.2391 -0.0476  0.1915  1749.5652  0.179974 -420.443158 -420.432151 -420.431207 -420.480183  38.759 -1962.188640 -1973.945021 -1985.799921 -1822.180087
117088  gdb_117089                CCNC(=O)C(=NC)N       2.92375    0.913960    0.733350   1.5838   81.10 -0.2317 -0.0164  0.2153  1602.6424  0.170029 -436.518139 -436.507419 -436.506475 -436.554934  37.671 -1860.635721 -1871.683017 -1882.944921 -1726.860215
117089  gdb_117090                CCOC(=O)C(=NC)N       2.99637    0.928210    0.719010   0.8744   77.13 -0.2370 -0.0310  0.2060  1596.2256  0.157080 -456.384664 -456.374150 -456.373206 -456.420950  36.693 -1789.149896 -1799.437906 -1810.106814 -1661.792552
117090  gdb_117091                CN=C(C(=O)CCO)N       3.11631    0.821500    0.658520   1.8669   76.36 -0.2408 -0.0507  0.1901  1680.1136  0.156521 -456.362724 -456.351935 -456.350991 -456.399528  37.509 -1775.382348 -1785.497793 -1796.166701 -1648.350054
117091  gdb_117092                CN=C(C(=O)COC)N       3.16410    0.863280    0.687350   2.3954   77.28 -0.2414 -0.0508  0.1906  1643.8140  0.156075 -456.349961 -456.339215 -456.338271 -456.386425  37.029 -1767.373451 -1777.515879 -1788.184787 -1640.127803
117092  gdb_117093                CC(C#C)C(=O)CCO       2.28482    0.964020    0.763420   0.9121   77.81 -0.2440 -0.0195  0.2245  1528.4359  0.154927 -423.005775 -422.994935 -422.993991 -423.043327  37.803 -1848.944601 -1859.029298 -1869.698206 -1722.997897
117093  gdb_117094                CC(C#N)C(=O)CCO       2.56727    0.930710    0.711070   3.1373   73.08 -0.2697 -0.0377  0.2319  1554.7447  0.144465 -439.113569 -439.103044 -439.102100 -439.150769  35.814 -1767.982135 -1777.375317 -1787.451229 -1648.191922
117094  gdb_117095                CCCC(=O)C(C)C#C       2.25183    0.966720    0.756260   2.0279   84.99 -0.2407 -0.0159  0.2248  1597.5915  0.178300 -387.086049 -387.074972 -387.074028 -387.124054  39.090 -2035.650491 -2047.364202 -2059.219102 -1896.873111
117095  gdb_117096                CCCC(=O)C(C)C#N       2.51215    0.935830    0.710780   2.3497   80.34 -0.2656 -0.0337  0.2319  1620.3411  0.167915 -403.194343 -403.183605 -403.182661 -403.231646  37.096 -1955.001779 -1966.039035 -1977.300939 -1822.161262
117096  gdb_117097                CCCC(=O)C(O)C#C       2.60287    0.909460    0.723050   2.9726   77.92 -0.2597 -0.0336  0.2262  1594.2815  0.155107 -423.010684 -423.000128 -422.999184 -423.047821  37.257 -1852.025043 -1862.287952 -1872.956860 -1725.817922
117097  gdb_117098                CCCC(=O)C(O)C#N       2.63421    0.911570    0.722200   3.9180   73.13 -0.2907 -0.0537  0.2370  1569.8817  0.144654 -439.115955 -439.105744 -439.104800 -439.152763  35.264 -1769.479371 -1779.069591 -1789.145503 -1649.443175
117098  gdb_117099                CCNC(=N)C(O)C#N       3.75670    0.843290    0.711260   4.0842   75.28 -0.2367 -0.0106  0.2261  1565.4138  0.146436 -435.277429 -435.267109 -435.266165 -435.314310  35.937 -1709.930650 -1719.451844 -1729.527756 -1589.580071
117099  gdb_117100                CCNC(=O)C(C)C#C       2.37559    1.066390    0.788800   2.9780   83.07 -0.2416  0.0306  0.2722  1501.5691  0.168320 -403.158848 -403.148084 -403.147140 -403.196357  38.113 -1932.728348 -1943.749288 -1955.011192 -1800.017097
117100  gdb_117101                CCNC(=O)C(C)C#N       2.42225    1.065650    0.792110   1.1177   78.08 -0.2634  0.0129  0.2763  1474.5022  0.158057 -419.266180 -419.255770 -419.254826 -419.303390  36.081 -1851.475972 -1861.829871 -1872.498779 -1724.954470
117101  gdb_117102                CCNC(=O)C(N)C#C       2.46104    1.032450    0.772460   3.5266   79.41 -0.2379  0.0223  0.2602  1500.2508  0.157625 -419.200121 -419.189539 -419.188595 -419.237019  37.507 -1810.023355 -1820.269322 -1830.938230 -1683.306070
117102  gdb_117103                CCNC(=O)C(N)C#N       2.48324    1.047120    0.825150   3.2433   74.16 -0.2614 -0.0053  0.2561  1429.7416  0.147133 -435.305213 -435.294896 -435.293952 -435.342195  35.664 -1727.365360 -1736.888436 -1746.964348 -1607.078159
117103  gdb_117104                CCNC(=O)C(O)C#C       2.37795    1.091820    0.820780   4.2332   75.11 -0.2558  0.0129  0.2687  1421.8955  0.145034 -439.081568 -439.071356 -439.070412 -439.118257  36.252 -1747.901219 -1757.490812 -1767.566724 -1627.790349
117104  gdb_117105                CCNC(=O)C(O)C#N       2.41620    1.091000    0.824530   4.3156   70.35 -0.2813 -0.0073  0.2740  1396.0463  0.134599 -455.187063 -455.177170 -455.176226 -455.223709  34.278 -1665.496110 -1674.396697 -1683.879613 -1551.735631
117105  gdb_117106                CCOC(=N)C(C)C#C       3.72365    0.847150    0.733360   1.2169   82.93 -0.2620  0.0295  0.2915  1591.2605  0.168062 -403.131537 -403.120943 -403.119999 -403.167753  37.799 -1915.590449 -1926.718066 -1937.979970 -1782.067829
117106  gdb_117107                CCOC(=N)C(C)C#N       3.71731    0.850600    0.735070   4.0574   77.83 -0.2778  0.0112  0.2890  1560.8570  0.157679 -419.238214 -419.227945 -419.227001 -419.274331  35.814 -1833.927055 -1844.369433 -1855.038341 -1706.719686
117107  gdb_117108                CCOC(=N)C(N)C#C       3.81547    0.854330    0.733800   0.8207   79.24 -0.2410  0.0177  0.2587  1563.1482  0.157286 -419.171572 -419.161114 -419.160169 -419.207736  37.238 -1792.108601 -1802.432379 -1813.100659 -1664.930724
117108  gdb_117109                CCOC(=N)C(N)C#N       3.80390    0.858500    0.734600   4.4034   74.20 -0.2604 -0.0021  0.2583  1533.7247  0.146793 -435.277119 -435.266961 -435.266016 -435.313225  35.338 -1709.736122 -1719.358972 -1729.434257 -1588.899224
117109  gdb_117110                CCOC(=N)C(O)C#C       2.49407    1.048150    0.786840   1.6990   75.59 -0.2592  0.0203  0.2796  1464.3625  0.144413 -439.051773 -439.041428 -439.040484 -439.087933  36.525 -1729.204588 -1738.710722 -1748.786634 -1608.761766
117110  gdb_117111                CCOC(=N)C(O)C#N       2.48417    1.074040    0.790610   2.1146   70.89 -0.2828 -0.0032  0.2796  1430.1151  0.134031 -455.156447 -455.146481 -455.145537 -455.192347  34.519 -1646.284294 -1655.139074 -1664.621990 -1532.055693
117111  gdb_117112                CCOC(=O)C(C)C#C       2.90636    0.984000    0.822920   1.5656   78.44 -0.2577  0.0058  0.2635  1466.6800  0.155717 -423.033503 -423.022959 -423.022014 -423.070419  36.927 -1866.344170 -1876.614610 -1887.282891 -1739.998371
117112  gdb_117113                CCOC(=O)C(C)C#N       2.78804    1.030080    0.817990   3.3571   73.43 -0.2883 -0.0093  0.2791  1432.8985  0.145363 -439.140822 -439.130619 -439.129675 -439.177894  34.874 -1785.083637 -1794.678878 -1804.754790 -1665.213103
117113  gdb_117114                CCOC(=O)C(N)C#C       2.51867    1.040540    0.790410   2.1797   74.73 -0.2488  0.0054  0.2542  1469.6150  0.144454 -439.075457 -439.064749 -439.063805 -439.114377  36.622 -1744.066512 -1753.344860 -1763.420772 -1625.355614
117114  gdb_117115                CCOC(=O)C(N)C#N       2.65126    0.990630    0.804610   2.8241   70.28 -0.2709 -0.0180  0.2529  1453.1483  0.134488 -455.182293 -455.172183 -455.171239 -455.218735  34.447 -1662.502892 -1671.267310 -1680.750226 -1548.614401
117115  gdb_117116                CCOC(=O)C(O)C#C       2.59686    1.011680    0.799830   3.1822   71.22 -0.2672 -0.0058  0.2615  1451.2497  0.132201 -458.956112 -458.945930 -458.944985 -458.992443  35.416 -1681.447389 -1690.167254 -1699.649542 -1567.849434
117116  gdb_117117                CCOC(=O)C(O)C#N       2.59729    1.029460    0.799980   4.5764   66.51 -0.3068 -0.0257  0.2811  1421.5403  0.121840 -475.061420 -475.051627 -475.050683 -475.097476  33.373 -1598.924935 -1606.999721 -1615.889641 -1491.531790
117117  gdb_117118                CNCC(=O)C(O)C#N       2.73382    0.927510    0.746270   4.3838   70.58 -0.2424 -0.0581  0.1842  1513.1283  0.133461 -455.148357 -455.138344 -455.137399 -455.184442  34.460 -1641.207746 -1650.033033 -1659.515321 -1527.095235
117118  gdb_117119                COCC(=O)C(C)C#C       2.52797    0.992380    0.738580   3.0057   78.95 -0.2441 -0.0182  0.2259  1545.7942  0.154303 -422.992972 -422.982181 -422.981237 -423.030009  37.354 -1840.910603 -1851.026048 -1861.694956 -1714.640732
117119  gdb_117120                COCC(=O)C(C)C#N       2.54500    1.000620    0.742190   1.5055   74.13 -0.2683 -0.0361  0.2322  1515.3409  0.143981 -439.099906 -439.089462 -439.088517 -439.136770  35.313 -1759.408479 -1768.852490 -1778.927774 -1639.407423
117120  gdb_117121                COCC(=O)C(O)C#C       2.65759    0.965550    0.746320   3.7684   71.71 -0.2613 -0.0369  0.2245  1499.2317  0.131099 -458.915790 -458.905502 -458.904558 -458.952426  35.463 -1656.144971 -1664.798320 -1674.281236 -1542.738407
117121  gdb_117122                COCC(=O)C(O)C#N       2.70203    0.962940    0.749360   3.7950   66.99 -0.2851 -0.0570  0.2281  1473.6742  0.120652 -475.020434 -475.010488 -475.009544 -475.056781  33.497 -1573.205851 -1581.184628 -1590.074548 -1465.995311
117122  gdb_117123                OCCC(=O)C(O)C#C       2.64460    0.909380    0.723640   2.5003   70.73 -0.2624 -0.0371  0.2253  1525.6385  0.131595 -458.930214 -458.919836 -458.918892 -458.967519  36.016 -1665.196160 -1673.793034 -1683.275950 -1552.209400
117123  gdb_117124                OCCC(=O)C(O)C#N       2.68359    0.908740    0.723530   4.2035   65.96 -0.2864 -0.0575  0.2289  1501.9088  0.121171 -475.034976 -475.024980 -475.024036 -475.071512  34.014 -1582.331087 -1590.278488 -1599.168408 -1475.239146
117124  gdb_117125                CC(C=O)C(=O)CCO       2.50537    0.926390    0.740460   1.3871   73.59 -0.2534 -0.0520  0.2014  1549.1214  0.154795 -460.186075 -460.175212 -460.174268 -460.223408  36.731 -1825.408621 -1835.478258 -1846.147166 -1699.068469
117125  gdb_117126                CCCC(=N)N(C)C=O       2.98490    0.848380    0.671600   0.9564   83.40 -0.2584 -0.0189  0.2396  1691.9509  0.181706 -420.445114 -420.434746 -420.433802 -420.481284  36.874 -1963.416048 -1975.573407 -1987.428307 -1822.870974
117126  gdb_117127                CCCC(=O)C(C)C=O       2.46422    0.928080    0.740290   1.6194   80.89 -0.2504 -0.0502  0.2002  1616.2149  0.178244 -424.266647 -424.255565 -424.254621 -424.304188  38.000 -2012.301509 -2024.011454 -2035.866354 -1872.976941
117127  gdb_117128                CCCC(=O)C(O)C=O       3.05799    0.808820    0.696400   4.3849   74.53 -0.2561 -0.0508  0.2053  1650.0708  0.154906 -460.188238 -460.177743 -460.176799 -460.225685  36.087 -1826.765923 -1837.066483 -1847.735391 -1700.497307
117128  gdb_117129                CCCC(=O)N(C)C=N       4.17973    0.767130    0.658710   1.9393   83.96 -0.2471 -0.0117  0.2354  1730.5864  0.181285 -420.451636 -420.440978 -420.440034 -420.488378  37.159 -1967.508661 -1979.484043 -1991.338943 -1827.322523
117129  gdb_117130                CCCC(=O)N(C)C=O       4.19790    0.762060    0.655410   3.7965   78.31 -0.2550 -0.0279  0.2270  1709.8164  0.168799 -440.349412 -440.338934 -440.337990 -440.385835  36.268 -1915.633120 -1926.832900 -1938.094804 -1781.984370
117130  gdb_117131                CCNC(=O)C(C)C=O       2.42174    1.049950    0.787820   1.4394   78.47 -0.2489 -0.0439  0.2050  1503.3382  0.168216 -440.338566 -440.327847 -440.326902 -440.375950  36.890 -1908.827157 -1919.875708 -1931.136985 -1775.781444
117131  gdb_117132                CCNC(=O)C(O)C=O       3.41717    0.858510    0.766530   2.0194   71.45 -0.2515 -0.0453  0.2062  1519.0494  0.145599 -476.268282 -476.258350 -476.257406 -476.304764  34.660 -1728.390082 -1738.154749 -1748.230661 -1607.893294
117132  gdb_117133                CCNC(=O)N(C)C=N       3.82742    0.861760    0.759410   3.0029   81.24 -0.2392  0.0122  0.2515  1552.5208  0.170706 -436.514303 -436.503874 -436.502929 -436.550549  36.647 -1858.228597 -1869.458498 -1880.719774 -1724.108588
117133  gdb_117134                CCNC(=O)N(C)C=O       3.86878    0.853800    0.753580   4.9478   75.73 -0.2540 -0.0038  0.2502  1534.9860  0.158254 -456.413184 -456.402907 -456.401963 -456.449391  35.714 -1807.046452 -1817.483182 -1828.152090 -1679.639535
117134  gdb_117135                CCOC(=N)C(C)C=O       2.46227    0.902840    0.856860   2.4304   78.31 -0.2495 -0.0316  0.2179  1509.2092  0.167962 -440.308811 -440.298109 -440.297165 -440.346042  36.753 -1890.155627 -1901.214846 -1912.476750 -1757.013905
117135  gdb_117136                CCOC(=N)C(O)C=O       3.03974    0.906980    0.758260   2.4077   71.31 -0.2683 -0.0478  0.2205  1514.3895  0.144987 -476.239600 -476.229701 -476.228757 -476.275449  34.643 -1710.391869 -1720.177244 -1730.253156 -1589.497867
117136  gdb_117137                CCOC(=N)N(C)C=O       3.84969    0.857860    0.725180   2.8269   76.32 -0.2549 -0.0092  0.2456  1560.0308  0.157726 -456.381499 -456.371263 -456.370319 -456.417554  35.390 -1787.163830 -1797.626287 -1808.295195 -1659.661531
117137  gdb_117138                CCOC(=O)C(C)C=O       2.95425    0.820050    0.760630   2.8346   74.36 -0.2540 -0.0345  0.2195  1600.5747  0.155620 -460.213419 -460.202766 -460.201822 -460.251281  35.846 -1842.567227 -1852.768641 -1863.437549 -1716.559027
117138  gdb_117139                CCOC(=O)C(O)C=O       3.11667    0.893820    0.765170   3.9270   67.43 -0.2724 -0.0512  0.2213  1500.8976  0.132255 -496.137358 -496.127349 -496.126405 -496.173784  34.104 -1658.505032 -1667.332829 -1676.815745 -1544.710667
117139  gdb_117140                CCOC(=O)N(C)C=N       4.09589    0.862800    0.722330   2.0556   77.42 -0.2464  0.0034  0.2498  1567.7494  0.158093 -456.396327 -456.385973 -456.385029 -456.433048  35.282 -1796.468533 -1806.856945 -1817.525853 -1669.384156
117140  gdb_117141                CCOC(=O)N(C)C=O       4.10686    0.857880    0.719230   4.1023   71.99 -0.2655 -0.0136  0.2519  1546.3062  0.145675 -476.294779 -476.284634 -476.283690 -476.331230  34.334 -1745.017188 -1754.648196 -1764.724108 -1624.500947
117141  gdb_117142                CN(C=N)C(=O)CCO       4.27804    0.766650    0.658110   1.1183   76.59 -0.2492 -0.0144  0.2347  1658.1498  0.157855 -456.371887 -456.361433 -456.360488 -456.408522  35.896 -1781.132213 -1791.457874 -1802.126154 -1653.993870
117142  gdb_117143                CN(C=O)C(=N)CCO       4.13380    0.759840    0.651220   4.7073   75.43 -0.2466 -0.0155  0.2311  1658.3801  0.157935 -456.363549 -456.353215 -456.352271 -456.400377  35.783 -1775.900043 -1786.301005 -1796.969913 -1648.882809
117143  gdb_117144                CN(C=O)C(=O)CCO       4.29569    0.761430    0.654680   3.1442   71.02 -0.2577 -0.0309  0.2269  1637.6027  0.145357 -476.269483 -476.259221 -476.258277 -476.305715  35.001 -1729.143720 -1738.701310 -1748.777222 -1608.490055
117144  gdb_117145                CN(C=O)C(=N)COC       3.10496    0.887000    0.699050   0.7598   77.23 -0.2594 -0.0217  0.2376  1590.5922  0.157554 -456.349067 -456.338910 -456.337966 -456.385092  35.171 -1766.812458 -1777.324489 -1787.993397 -1639.291334
117145  gdb_117146                COCC(=O)C(C)C=O       2.51876    0.906200    0.822310   3.7391   74.17 -0.2414 -0.0359  0.2055  1503.1671  0.154667 -460.173093 -460.162205 -460.161261 -460.211097  36.153 -1817.262299 -1827.316248 -1837.985156 -1691.343205
117146  gdb_117147                COCC(=O)C(O)C=O       2.38755    1.074970    0.847490   4.8924   67.71 -0.2526 -0.0536  0.1990  1382.6709  0.131430 -496.098507 -496.088360 -496.087416 -496.134809  34.392 -1634.125680 -1642.866880 -1652.349796 -1520.253504
117147  gdb_117148                CN(C=N)C(=O)COC       4.34773    0.801000    0.685150   2.9176   77.66 -0.2496 -0.0137  0.2360  1628.9172  0.157164 -456.356408 -456.345924 -456.344980 -456.393419  35.430 -1771.419001 -1781.725837 -1792.394745 -1644.516601
117148  gdb_117149                CN(C=O)C(=O)COC       4.36927    0.795340    0.681530   4.5921   72.14 -0.2581 -0.0302  0.2279  1608.4641  0.144692 -476.253959 -476.243684 -476.242740 -476.290329  34.537 -1719.402270 -1728.951702 -1739.027614 -1598.835201
117149  gdb_117150                OCCC(=O)C(O)C=O       3.11185    0.807720    0.697130   4.0496   67.28 -0.2575 -0.0537  0.2038  1578.1856  0.131464 -496.107792 -496.097528 -496.096583 -496.144842  34.831 -1639.952101 -1648.619883 -1658.102171 -1526.549302
117150  gdb_117151                 CC(CO)C(=O)CCO       3.87405    0.662160    0.629870   0.2553   75.54 -0.2427 -0.0126  0.2301  1821.3228  0.178904 -461.371822 -461.360410 -461.359466 -461.409852  39.143 -1941.623915 -1953.126155 -1964.981055 -1802.350175
117151  gdb_117152                 CCC(C)C(=O)CCO       3.62356    0.655000    0.643110   1.0506   82.77 -0.2395 -0.0095  0.2300  1889.0010  0.202315 -425.449915 -425.438264 -425.437320 -425.488607  40.401 -2126.961208 -2140.091207 -2153.132099 -1974.987941
117152  gdb_117153                 CCC(C)C(=O)COC       3.02719    0.745320    0.674780   3.4292   84.12 -0.2388 -0.0082  0.2306  1815.3993  0.201924 -425.436362 -425.424841 -425.423897 -425.474374  39.829 -2118.456579 -2131.668153 -2144.709045 -1966.056606
117153  gdb_117154                 CCC(O)C(=O)CCO       3.03261    0.756930    0.631560   2.1262   76.29 -0.2648 -0.0267  0.2380  1783.5275  0.179269 -461.380220 -461.369231 -461.368287 -461.417387  38.537 -1946.893736 -1958.661412 -1970.516312 -1807.078455
117154  gdb_117155                 CCC(O)C(=O)COC       2.37554    1.042480    0.827630   2.0751   76.33 -0.2494 -0.0401  0.2093  1477.5839  0.179232 -461.365249 -461.354321 -461.353377 -461.402338  38.054 -1937.499298 -1949.305253 -1961.160153 -1797.635072
117155  gdb_117156                 CCCC(=O)C(C)CC       3.53316    0.656150    0.646890   2.3163   90.14 -0.2355 -0.0058  0.2297  1962.3019  0.225704 -389.529884 -389.517998 -389.517054 -389.568887  41.673 -2313.475708 -2328.235975 -2342.462859 -2148.582658
117156  gdb_117157                 CCCC(=O)C(C)CO       3.77600    0.662990    0.633740   1.2131   82.88 -0.2388 -0.0089  0.2299  1894.9371  0.202310 -425.451869 -425.440240 -425.439296 -425.490013  40.418 -2128.187361 -2141.331164 -2154.372056 -1975.870219
117157  gdb_117158                 CCCC(=O)C(C)OC       2.57521    0.855470    0.674110   2.5115   83.59 -0.2393 -0.0101  0.2292  1764.4257  0.201633 -425.445264 -425.433720 -425.432775 -425.483463  40.089 -2124.042664 -2137.239806 -2150.280070 -1971.760035
117158  gdb_117159                 CCCC(=O)C(O)CC       2.98227    0.757910    0.632800   2.8225   83.54 -0.2614 -0.0232  0.2382  1855.6198  0.202671 -425.460415 -425.449185 -425.448241 -425.497968  39.801 -2133.550053 -2146.944232 -2159.985124 -1980.862053
117159  gdb_117160                 CCCC(=O)C(O)CO       3.18740    0.745770    0.633680   2.4942   76.21 -0.2580 -0.0317  0.2262  1793.5018  0.179745 -461.383460 -461.372701 -461.371756 -461.420687  38.002 -1948.926865 -1960.838868 -1972.693141 -1809.149235
117160  gdb_117161                 CCCC(=O)N(C)CC       3.35595    0.780340    0.679420   3.2392   88.04 -0.2309  0.0378  0.2687  1791.8871  0.215212 -405.591136 -405.579452 -405.578508 -405.629528  40.464 -2203.307718 -2217.305562 -2230.939450 -2044.408634
117161  gdb_117162                 CCN(C)C(=O)CCO       3.41153    0.779960    0.678910   2.0658   80.63 -0.2333  0.0348  0.2682  1718.3845  0.191900 -441.511838 -441.500407 -441.499463 -441.549875  39.173 -2017.214277 -2029.593147 -2042.041043 -1871.207365
117162  gdb_117163                 CCN(C)C(=O)COC       3.44418    0.815670    0.713120   4.2575   81.53 -0.2326  0.0343  0.2669  1683.8145  0.191331 -441.495790 -441.484453 -441.483509 -441.533577  38.604 -2007.144012 -2019.581868 -2032.029764 -1860.980223
117163  gdb_117164                 CCNC(=O)C(C)CC       3.35827    0.732020    0.703970   3.2603   87.94 -0.2374  0.0388  0.2762  1807.0726  0.215530 -405.599960 -405.588294 -405.587350 -405.639118  40.880 -2208.844858 -2222.853996 -2236.487884 -2050.426446
117164  gdb_117165                 CCNC(=O)C(C)CO       3.65284    0.724160    0.701990   2.3644   80.59 -0.2400  0.0346  0.2746  1740.0374  0.192064 -441.521998 -441.510514 -441.509570 -441.561128  39.643 -2023.589768 -2035.935380 -2048.383276 -1878.268724
117165  gdb_117166                 CCNC(=O)C(C)OC       2.54616    0.939810    0.739260   3.2416   81.24 -0.2371  0.0373  0.2744  1631.6348  0.191852 -441.518502 -441.507241 -441.506296 -441.556577  39.018 -2021.395997 -2033.881543 -2046.328812 -1875.412930
117166  gdb_117167                 CCNC(=O)C(O)CC       2.78155    0.853980    0.710550   4.0979   80.68 -0.2531  0.0232  0.2763  1685.9845  0.192391 -441.530482 -441.519439 -441.518495 -441.568393  39.025 -2028.913555 -2041.535898 -2053.983794 -1882.827577
117167  gdb_117168                 CCNC(=O)C(O)CO       2.18495    1.121650    0.824520   3.4428   72.75 -0.2509  0.0224  0.2732  1442.0338  0.169802 -477.455874 -477.445507 -477.444562 -477.492562  37.014 -1845.763130 -1857.031937 -1868.293213 -1712.024647
117168  gdb_117169                 CCNC(=O)N(C)CC       3.31541    0.830570    0.724290   3.5416   85.21 -0.2240  0.0705  0.2945  1692.3244  0.204184 -421.650182 -421.638546 -421.637602 -421.688783  39.988 -2091.755443 -2104.894227 -2117.935119 -1939.364883
117169  gdb_117170                 CCOC(=N)C(C)CC       2.52857    0.881740    0.703380   1.2807   87.74 -0.2557  0.0374  0.2931  1736.0300  0.215510 -405.574512 -405.563222 -405.562278 -405.611747  40.382 -2192.876009 -2207.121090 -2220.754979 -2033.250897
117170  gdb_117171                 CCOC(=N)C(C)CO       2.63374    0.879360    0.701390   1.5714   80.60 -0.2573  0.0332  0.2905  1675.4316  0.191983 -441.496226 -441.485123 -441.484179 -441.533325  39.164 -2007.417606 -2020.002299 -2032.450195 -1860.822091
117171  gdb_117172                 CCOC(=N)C(C)OC       2.95668    0.854140    0.772170   1.5053   80.75 -0.2559  0.0323  0.2882  1621.5515  0.191642 -441.492669 -441.481638 -441.480694 -441.529431  38.718 -2005.185557 -2017.815430 -2030.263326 -1858.378571
117172  gdb_117173                 CCOC(=N)C(O)CC       2.62900    0.892740    0.696070   1.8395   80.66 -0.2595  0.0337  0.2932  1688.1626  0.192010 -441.501924 -441.490932 -441.489988 -441.538750  39.072 -2010.993153 -2023.647499 -2036.095395 -1864.226328
117173  gdb_117174                 CCOC(=N)C(O)CO       2.73238    0.893800    0.697090   1.1996   73.47 -0.2630  0.0211  0.2841  1621.9153  0.169115 -477.423877 -477.413430 -477.412486 -477.460116  37.234 -1825.684725 -1836.903331 -1848.165235 -1691.664490
117174  gdb_117175                 CCOC(=O)C(C)CC       3.66492    0.746900    0.679960   1.7814   83.47 -0.2612  0.0197  0.2809  1795.3941  0.202861 -425.479889 -425.468460 -425.467516 -425.518112  39.639 -2145.770163 -2159.039468 -2172.080360 -1993.502594
117175  gdb_117176                 CCOC(=O)C(C)CO       3.80784    0.750410    0.676800   0.6276   76.28 -0.2631  0.0175  0.2807  1726.1392  0.179504 -461.401726 -461.390574 -461.389629 -461.439348  38.357 -1960.388944 -1972.054337 -1983.908609 -1820.859181
117176  gdb_117177                 CCOC(=O)C(C)NC       3.80828    0.803920    0.754840   1.7356   80.05 -0.2148  0.0169  0.2317  1644.5240  0.191951 -441.514940 -441.503842 -441.502898 -441.552170  38.817 -2019.160810 -2031.748640 -2044.196536 -1872.647498
117177  gdb_117178                 CCOC(=O)C(C)OC       2.40684    1.047580    0.792170   2.6876   77.03 -0.2473  0.0074  0.2547  1523.2792  0.178954 -461.391278 -461.380154 -461.379210 -461.428974  38.052 -1953.832730 -1965.515693 -1977.370593 -1814.349402
117178  gdb_117179                 CCOC(=O)C(N)CO       2.95148    0.841110    0.701330   2.6238   73.09 -0.2515  0.0065  0.2580  1645.2538  0.169646 -477.451161 -477.440554 -477.439610 -477.488120  37.012 -1842.805680 -1853.923885 -1865.185789 -1709.237252
117179  gdb_117180                 CCOC(=O)C(O)CC       2.82498    0.864070    0.699920   2.9733   76.76 -0.2641  0.0061  0.2702  1678.8868  0.179709 -461.408653 -461.397771 -461.396827 -461.445813  38.001 -1964.735699 -1976.570519 -1988.425419 -1824.916026
117180  gdb_117181                 CCOC(=O)C(O)CO       3.02097    0.848190    0.700240   3.0987   69.56 -0.2591 -0.0023  0.2568  1620.0448  0.156787 -497.331556 -497.321163 -497.320219 -497.368235  36.206 -1780.023405 -1790.387343 -1801.056252 -1653.016838
117181  gdb_117182                 CCN(C)C(=O)OCC       3.35443    0.867600    0.748260   2.2532   81.16 -0.2326  0.0649  0.2975  1630.1089  0.192044 -441.535196 -441.523856 -441.522912 -441.573412  38.535 -2031.871632 -2044.307605 -2056.755501 -1885.977044
117182  gdb_117183                 COC(C)C(=O)CCO       2.61999    0.854860    0.673140   1.4332   76.30 -0.2431 -0.0139  0.2293  1695.6779  0.178184 -461.365174 -461.353838 -461.352894 -461.403242  38.828 -1937.452235 -1949.002166 -1960.857066 -1798.202341
117183  gdb_117184                 COCC(=O)C(C)CO       3.76970    0.683800    0.669270   2.3615   76.85 -0.2418 -0.0120  0.2298  1787.1223  0.178306 -461.358145 -461.346754 -461.345810 -461.396496  38.631 -1933.041475 -1944.556892 -1956.411792 -1793.969165
117184  gdb_117185                 COCC(=O)C(C)OC       2.65559    0.899400    0.702440   3.5521   77.29 -0.2422 -0.0128  0.2293  1658.7584  0.177713 -461.351941 -461.340656 -461.339711 -461.389789  38.317 -1929.148409 -1940.730342 -1952.584615 -1789.760462
117185  gdb_117186                 COCC(=O)C(O)CO       2.10378    1.115650    0.875160   2.5770   68.81 -0.2541 -0.0404  0.2138  1387.0477  0.156116 -497.290926 -497.280532 -497.279587 -497.327310  36.304 -1754.527714 -1764.891025 -1775.559306 -1627.336032
117186  gdb_117187                 OCCC(=O)C(O)CO       3.24943    0.743590    0.633060   2.6309   68.98 -0.2596 -0.0353  0.2243  1720.8550  0.156244 -497.303155 -497.292575 -497.291630 -497.340533  36.757 -1762.201522 -1772.448116 -1783.116397 -1635.633584
117187  gdb_117188               CC1(CC1)C(=O)CCO       3.47498    0.859100    0.737820   1.2438   79.93 -0.2424 -0.0099  0.2324  1574.9637  0.180050 -424.234092 -424.223795 -424.222851 -424.270184  37.309 -1991.872953 -2004.075493 -2015.930393 -1851.639124
117188  gdb_117189               CC1(CN1)C(=O)CCO       3.14659    0.912470    0.761480   1.6012   76.09 -0.2383 -0.0142  0.2242  1522.0969  0.168520 -440.273563 -440.263279 -440.262335 -440.309801  36.592 -1868.037190 -1879.358707 -1890.620611 -1734.272351
117189  gdb_117190               CC1(CO1)C(=O)CCO       3.16281    0.917360    0.768860   1.1314   72.30 -0.2482 -0.0250  0.2232  1496.1424  0.155538 -460.155746 -460.145512 -460.144568 -460.191860  35.958 -1806.376900 -1816.841240 -1827.510148 -1679.271815
117190  gdb_117191               CCCC(=O)C1(CC1)C       3.41066    0.858890    0.738020   2.5016   87.29 -0.2386 -0.0064  0.2322  1645.8094  0.203401 -388.313855 -388.303312 -388.302368 -388.350218  38.606 -2178.258187 -2192.084092 -2205.124984 -2025.079475
117191  gdb_117192               CCCC(=O)C1(C)CN1       3.42126    0.860860    0.745880   2.5427   83.77 -0.2498 -0.0194  0.2304  1614.6159  0.192258 -404.357005 -404.346597 -404.345653 -404.393130  37.622 -2056.731029 -2069.752468 -2082.200364 -1909.780343
117192  gdb_117193               CCCC(=O)C1(C)CO1       3.10216    0.916000    0.769610   1.5838   79.53 -0.2443 -0.0212  0.2231  1564.4795  0.178901 -424.235974 -424.225486 -424.224541 -424.272442  37.258 -1993.053925 -2005.136611 -2016.990884 -1853.056040
117193  gdb_117194               CCCC(=O)C1(CC1)O       3.53950    0.861370    0.744620   2.2192   80.41 -0.2364 -0.0110  0.2254  1597.9614  0.179469 -424.238702 -424.228409 -424.227465 -424.274707  37.547 -1994.765770 -2006.970820 -2018.825720 -1854.477348
117194  gdb_117195               CCNC(=O)C1(CC1)C       3.22738    0.961700    0.845800   3.3459   84.67 -0.2392  0.0360  0.2753  1487.5107  0.193256 -404.382989 -404.372684 -404.371740 -404.419401  37.834 -2073.036222 -2086.122295 -2098.570191 -1926.265632
117195  gdb_117196               CCNC(=O)C1(C)CN1       3.23504    0.955790    0.844610   3.6786   81.24 -0.2445  0.0227  0.2672  1470.4810  0.182161 -420.426649 -420.416490 -420.415546 -420.462921  36.814 -1951.829094 -1964.117603 -1975.972503 -1811.348027
117196  gdb_117197               CCNC(=O)C1(C)CO1       2.96062    1.002770    0.881390   2.0807   76.96 -0.2431  0.0223  0.2654  1426.1116  0.169099 -440.308927 -440.298810 -440.297865 -440.345004  36.123 -1890.228418 -1901.654729 -1912.916006 -1756.362550
117197  gdb_117198               CCNC(=O)C1(CC1)O       3.41119    0.943930    0.820880   2.9512   78.04 -0.2370  0.0340  0.2710  1474.8923  0.169680 -440.310341 -440.300401 -440.299456 -440.346142  36.397 -1891.115716 -1902.653096 -1913.914373 -1757.076656
117198  gdb_117199               CCOC(=N)C1(C)CC1       3.05554    0.963710    0.862700   1.2503   84.26 -0.2554  0.0333  0.2887  1485.4948  0.192732 -404.353927 -404.343661 -404.342717 -404.389826  37.538 -2054.799556 -2067.910101 -2080.357997 -1907.707054
117199  gdb_117200               CCOC(=N)C1(C)CN1       2.97973    1.064610    0.846230   1.0528   81.15 -0.2471  0.0213  0.2684  1436.0816  0.181902 -420.399141 -420.389199 -420.388255 -420.434326  36.470 -1934.567576 -1946.992255 -1958.847155 -1793.404407
117200  gdb_117201               CCOC(=N)C1(C)CO1       3.05515    0.974560    0.879950   1.5324   77.08 -0.2553  0.0173  0.2726  1436.4983  0.168367 -440.274865 -440.264742 -440.263798 -440.310863  36.061 -1868.854206 -1880.276753 -1891.538657 -1734.938766
117201  gdb_117202               CCOC(=N)C1(O)CC1       3.38764    0.976860    0.828670   0.9318   77.65 -0.2402  0.0239  0.2642  1453.7848  0.168857 -440.278494 -440.268563 -440.267618 -440.314082  36.461 -1871.131437 -1882.674465 -1893.935741 -1736.958717
117202  gdb_117203               CCOC(=O)C1(CC1)C       3.38064    0.975170    0.816760   1.7825   80.79 -0.2631  0.0191  0.2822  1485.2565  0.180575 -424.263871 -424.253746 -424.252801 -424.299815  36.562 -2010.559544 -2022.870015 -2034.724288 -1870.232844
117203  gdb_117204               CCOC(=O)C1(C)CN1       3.34366    1.024850    0.896890   2.2220   77.01 -0.2516  0.0048  0.2563  1383.7747  0.169759 -440.305380 -440.295547 -440.294603 -440.340683  35.437 -1888.002644 -1899.607167 -1910.869071 -1753.651084
117204  gdb_117205               CCOC(=O)C1(C)CO1       3.48453    0.973630    0.813470   3.0243   73.40 -0.2642 -0.0023  0.2619  1448.4324  0.156210 -460.181351 -460.171383 -460.170439 -460.217586  35.056 -1822.444268 -1833.075526 -1843.744434 -1695.415111
117205  gdb_117206               CCOC(=O)C1(CC1)N       3.45850    0.976870    0.823210   2.0958   77.47 -0.2248  0.0184  0.2432  1459.6550  0.169314 -440.303427 -440.293344 -440.292399 -440.339236  36.357 -1886.777118 -1898.224765 -1909.486042 -1752.743079
117206  gdb_117207               CCOC(=O)C1(CC1)O       3.51084    0.976190    0.824800   2.0811   74.02 -0.2469  0.0106  0.2574  1440.1134  0.156533 -460.186250 -460.176297 -460.175353 -460.221954  35.630 -1825.518435 -1836.159105 -1846.828013 -1698.156071
117207  gdb_117208               CC1(CC1)C(=O)COC       3.51381    0.901930    0.771270   3.5656   81.13 -0.2410 -0.0084  0.2326  1545.7161  0.179416 -424.219821 -424.209523 -424.208579 -424.256033  36.824 -1982.917772 -1995.119685 -2006.974585 -1842.759245
117208  gdb_117209               COCC(=O)C1(C)CN1       2.65208    1.202710    0.897230   3.3973   77.73 -0.2427 -0.0240  0.2187  1343.5106  0.168728 -440.262685 -440.252527 -440.251583 -440.298691  35.898 -1861.211147 -1872.611730 -1883.873634 -1727.300726
117209  gdb_117210               COCC(=O)C1(C)CO1       3.19370    0.964940    0.808910   2.3929   73.35 -0.2472 -0.0238  0.2234  1462.9230  0.155035 -460.142169 -460.131987 -460.131043 -460.178071  35.453 -1797.857211 -1808.354181 -1819.023089 -1670.619093
117210  gdb_117211               COCC(=O)C1(CC1)O       3.65022    0.905670    0.779550   3.1678   74.19 -0.2390 -0.0131  0.2259  1496.8562  0.155601 -460.144940 -460.134953 -460.134008 -460.180466  35.730 -1799.596038 -1810.215373 -1820.883653 -1672.121977
117211  gdb_117212               C1CC1(C(=O)CCO)O       3.61227    0.860940    0.743900   1.2482   73.07 -0.2402 -0.0147  0.2255  1527.9758  0.156095 -460.158716 -460.148665 -460.147721 -460.194415  36.266 -1808.240602 -1818.819776 -1829.488684 -1680.875100
117212  gdb_117213                 CC1CC1C(=O)CCO       3.88277    0.733090    0.706830   1.1434   80.77 -0.2421 -0.0114  0.2308  1691.1955  0.180350 -424.234785 -424.224445 -424.223501 -424.271064  36.979 -1992.307817 -2004.483374 -2016.338274 -1852.191332
117213  gdb_117214                 CC1CN1C(=O)CCO       3.77473    0.802650    0.721350   1.8735   77.31 -0.2435  0.0128  0.2563  1608.9303  0.168655 -440.283662 -440.273359 -440.272415 -440.320065  36.071 -1874.374403 -1885.683998 -1896.945902 -1740.713104
117214  gdb_117215                 CC1NC1C(=O)CCO       3.99997    0.728250    0.699170   2.3870   77.37 -0.2405 -0.0175  0.2230  1681.3242  0.168820 -440.270846 -440.260615 -440.259671 -440.307120  36.182 -1866.332248 -1877.687023 -1888.948927 -1732.590000
117215  gdb_117216                 CC1OC1C(=O)CCO       4.00357    0.732230    0.709010   2.3730   73.43 -0.2512 -0.0293  0.2218  1648.9169  0.155895 -460.153172 -460.143017 -460.142073 -460.189402  35.457 -1804.761692 -1815.275605 -1825.944513 -1677.729398
117216  gdb_117217                 CCCC(=O)C1CC1C       3.80276    0.734730    0.708620   2.3991   88.20 -0.2383 -0.0078  0.2305  1764.4842  0.203707 -388.314753 -388.304167 -388.303223 -388.351369  38.265 -2178.821690 -2192.620612 -2205.661505 -2025.801737
117217  gdb_117218                 CCCC(=O)C1CC1O       4.19104    0.750360    0.704580   3.0909   81.34 -0.2402 -0.0200  0.2202  1695.2275  0.180490 -424.241475 -424.231563 -424.230619 -424.277217  36.322 -1996.505852 -2008.949983 -2020.804883 -1856.052395
117218  gdb_117219                 CCCC(=O)C1CN1C       4.08316    0.738180    0.710500   1.5146   85.44 -0.2259 -0.0218  0.2041  1730.0189  0.191873 -404.342525 -404.332099 -404.331155 -404.378931  37.306 -2047.644698 -2060.654842 -2073.102738 -1900.870343
117219  gdb_117220                 CCCC(=O)C1NC1C       3.92802    0.729550    0.699830   3.6279   84.79 -0.2368 -0.0139  0.2229  1756.0905  0.192185 -404.350796 -404.340321 -404.339377 -404.387385  37.468 -2052.834825 -2065.814221 -2078.262117 -1906.175304
117220  gdb_117221                 CCCC(=O)C1OC1C       3.93119    0.733690    0.709560   3.2543   80.79 -0.2472 -0.0257  0.2215  1723.1841  0.179278 -424.233316 -424.222915 -424.221971 -424.269895  36.743 -1991.386006 -2003.523285 -2015.378185 -1851.457774
117221  gdb_117222                 CCCC(=O)N1CC1C       3.71517    0.802810    0.721140   3.0052   84.66 -0.2402  0.0160  0.2562  1681.3104  0.191994 -404.363530 -404.352974 -404.352030 -404.400420  37.360 -2060.825525 -2073.754093 -2086.201989 -1914.354884
117222  gdb_117223                 CCNC(=O)C1CC1C       3.90928    0.794760    0.757230   3.2536   86.13 -0.2412  0.0324  0.2735  1647.7318  0.193527 -404.383055 -404.372699 -404.371755 -404.419528  37.500 -2073.077638 -2086.131708 -2098.579604 -1926.345326
117223  gdb_117224                 CCNC(=O)C1CC1O       4.07262    0.831240    0.779880   4.4637   78.84 -0.2326  0.0204  0.2530  1545.9853  0.170331 -440.310703 -440.301023 -440.300079 -440.347064  35.425 -1891.342874 -1903.043407 -1914.305311 -1757.655219
117224  gdb_117225                 CCNC(=O)C1CN1C       4.09114    0.803410    0.768430   2.7935   83.21 -0.2216  0.0180  0.2396  1604.7754  0.181750 -420.411884 -420.401692 -420.400748 -420.448170  36.512 -1942.563924 -1954.831725 -1966.686625 -1802.091641
117225  gdb_117226                 CCNC(=O)C1NC1C       4.04993    0.797420    0.754000   4.4426   82.69 -0.2371  0.0247  0.2618  1627.0266  0.181924 -420.419152 -420.408867 -420.407923 -420.455957  36.757 -1947.124659 -1959.334102 -1971.189002 -1806.978054
117226  gdb_117227                 CCNC(=O)C1OC1C       3.54319    0.826000    0.790440   4.2765   78.62 -0.2488  0.0121  0.2609  1568.5986  0.169055 -440.302238 -440.292034 -440.291090 -440.339155  36.007 -1886.031010 -1897.402728 -1908.664632 -1752.692250
117227  gdb_117228                 CCNC(=O)N1CC1C       3.27578    0.896990    0.829220   3.3381   81.78 -0.2402  0.0507  0.2908  1522.8246  0.181588 -420.426340 -420.416075 -420.415131 -420.462732  36.626 -1951.635194 -1963.857186 -1975.712086 -1811.229427
117228  gdb_117229                 CCOC(=N)C1CC1C       3.29720    0.831560    0.809710   1.4016   84.95 -0.2535  0.0298  0.2834  1595.7097  0.192984 -404.354237 -404.343993 -404.343048 -404.390399  37.202 -2054.994084 -2068.118434 -2080.565703 -1908.066616
117229  gdb_117230                 CCOC(=N)C1CC1O       3.88504    0.844330    0.744550   1.8068   77.19 -0.2525  0.0238  0.2763  1570.6378  0.169445 -440.272456 -440.262462 -440.261518 -440.308821  35.905 -1867.342537 -1878.846032 -1890.107936 -1733.657392
117230  gdb_117231                 CCOC(=N)C1CN1C       2.44463    1.108040    0.912920   1.2148   82.22 -0.2313  0.0165  0.2477  1397.9299  0.181417 -420.384272 -420.374210 -420.373265 -420.419971  36.172 -1925.237145 -1937.586522 -1949.440795 -1784.396515
117231  gdb_117232                 CCOC(=N)C1NC1C       3.41250    0.830670    0.805090   2.5024   81.32 -0.2523  0.0284  0.2807  1576.3133  0.181876 -420.399169 -420.389128 -420.388184 -420.434851  36.191 -1934.585147 -1946.947701 -1958.802601 -1793.733849
117232  gdb_117233                 CCOC(=N)C1OC1C       2.41208    1.105150    0.895640   1.4339   78.18 -0.2609  0.0119  0.2728  1402.8490  0.168860 -440.276894 -440.266896 -440.265952 -440.312625  35.579 -1870.127422 -1881.628407 -1892.890311 -1736.044437
117233  gdb_117234                 CCOC(=O)C1CC1C       3.85495    0.803090    0.771390   1.6232   81.73 -0.2628  0.0162  0.2790  1619.2852  0.180997 -424.263131 -424.253048 -424.252103 -424.299042  36.158 -2010.095187 -2022.432014 -2034.286287 -1869.747779
117234  gdb_117235                 CCOC(=O)C1CC1O       4.25364    0.820900    0.764810   2.7873   74.71 -0.2431  0.0047  0.2478  1552.4833  0.157662 -460.189071 -460.179589 -460.178645 -460.224470  34.319 -1827.288638 -1838.224865 -1848.893773 -1699.734883
117235  gdb_117236                 CCOC(=O)C1CN1C       4.09253    0.811900    0.777160   1.4005   78.90 -0.2311  0.0014  0.2326  1580.4154  0.169094 -440.291040 -440.281074 -440.280130 -440.326907  35.245 -1879.004164 -1890.525230 -1901.787134 -1745.006520
117236  gdb_117237                 CCOC(=O)C1NC1C       2.42607    1.089030    0.889760   1.5810   77.37 -0.2513  0.0094  0.2608  1412.7603  0.169444 -440.298883 -440.288870 -440.287926 -440.334886  35.402 -1883.925718 -1895.417290 -1906.679194 -1750.013414
117237  gdb_117238                 CCOC(=O)C1OC1C       4.02828    0.801560    0.768600   2.9450   74.39 -0.2690 -0.0041  0.2649  1582.5418  0.156552 -460.181936 -460.172020 -460.171075 -460.217900  34.667 -1822.811361 -1833.475249 -1844.143529 -1695.612149
117238  gdb_117239                 CCOC(=O)N1CC1C       3.50403    0.921280    0.820390   2.3543   77.71 -0.2515  0.0389  0.2905  1496.1286  0.169103 -440.305840 -440.295819 -440.294874 -440.341762  35.261 -1888.291298 -1899.777850 -1911.039126 -1754.328166
117239  gdb_117240                 CN1CC1C(=O)CCO       4.17611    0.736710    0.708620   0.6668   78.05 -0.2284 -0.0254  0.2030  1656.5051  0.168488 -440.262389 -440.252200 -440.251256 -440.298506  36.026 -1861.025404 -1872.406535 -1883.668439 -1727.184637
117240  gdb_117241                 COCC(=O)C1CC1C       3.93786    0.766210    0.736810   3.4325   82.13 -0.2410 -0.0101  0.2309  1664.7066  0.179811 -424.220988 -424.210698 -424.209754 -424.257105  36.447 -1983.650075 -1995.857008 -2007.711908 -1843.431934
117241  gdb_117242                 COCC(=O)C1CC1O       4.33187    0.783950    0.734030   4.0706   75.26 -0.2427 -0.0223  0.2204  1594.6736  0.156491 -460.147502 -460.137844 -460.136900 -460.182915  34.552 -1801.203716 -1812.029501 -1822.698409 -1673.658747
117242  gdb_117243                 COCC(=O)C1CN1C       4.20749    0.771520    0.742240   2.5090   79.39 -0.2285 -0.0243  0.2042  1626.5387  0.167927 -440.248662 -440.238511 -440.237567 -440.284660  35.510 -1852.411588 -1863.816564 -1875.078468 -1718.496147
117243  gdb_117244                 COCC(=O)C1NC1C       3.08173    0.879640    0.805820   3.6795   78.37 -0.2392 -0.0220  0.2172  1538.0957  0.168518 -440.259546 -440.249289 -440.248345 -440.296423  35.676 -1859.241396 -1870.579856 -1881.841760 -1725.877536
117244  gdb_117245                 COCC(=O)C1OC1C       2.96209    0.912580    0.835800   3.6649   74.24 -0.2500 -0.0328  0.2172  1484.7180  0.155486 -460.141818 -460.131628 -460.130684 -460.178533  34.997 -1797.636955 -1808.128905 -1818.797813 -1670.909002
117245  gdb_117246                 COCC(=O)N1CC1C       2.51800    1.134520    1.101240   2.1702   76.91 -0.2342 -0.0003  0.2338  1266.5387  0.168953 -440.270651 -440.260548 -440.259604 -440.306518  35.363 -1866.209883 -1877.644980 -1888.906884 -1732.212239
117246  gdb_117247                 OCCC(=O)C1CC1O       4.27960    0.749090    0.703110   1.9778   73.94 -0.2426 -0.0234  0.2192  1621.0215  0.157098 -460.161339 -460.151660 -460.150716 -460.196813  35.052 -1809.886558 -1820.699166 -1831.368074 -1682.379867
117247  gdb_117248                 CCCC(=O)C1CCC1       4.44106    0.708730    0.666220   2.4146   87.29 -0.2371 -0.0086  0.2285  1814.1396  0.204660 -388.310134 -388.299890 -388.298946 -388.347048  36.681 -2175.923226 -2189.936757 -2202.977649 -2023.090271
117248  gdb_117249                 CCCC(=O)C1CCO1       4.48816    0.743590    0.700540   3.4297   79.52 -0.2341 -0.0155  0.2187  1703.7406  0.180612 -424.226394 -424.216292 -424.215348 -424.263454  34.996 -1987.042389 -1999.367293 -2011.222193 -1847.415989
117249  gdb_117250                 CCCC(=O)C1COC1       4.43532    0.728470    0.678120   3.2589   79.42 -0.2492 -0.0190  0.2303  1729.4334  0.180797 -424.226181 -424.216112 -424.215167 -424.263116  34.872 -1986.908730 -1999.254342 -2011.108614 -1847.203891
117250  gdb_117251                 CCCC(=O)N1CCC1       3.94207    0.794510    0.678170   3.7115   85.13 -0.2318  0.0365  0.2682  1722.3202  0.193452 -404.374798 -404.364432 -404.363488 -404.412482  35.744 -2067.896296 -2080.944091 -2093.391987 -1921.923898
117251  gdb_117252                 CCNC(=O)C1CCC1       4.39998    0.754380    0.740300   3.2847   85.24 -0.2398  0.0307  0.2705  1678.8335  0.194551 -404.379892 -404.369894 -404.368950 -404.416960  35.869 -2071.092827 -2084.371545 -2096.819441 -1924.733883
117252  gdb_117253                 CCNC(=O)C1CCO1       2.85785    0.998150    0.862510   2.7166   76.54 -0.2337  0.0319  0.2655  1438.5212  0.170897 -440.303673 -440.293996 -440.293052 -440.340053  33.919 -1886.931486 -1898.633901 -1909.895805 -1753.255753
117253  gdb_117254                 CCNC(=O)C1COC1       4.58375    0.761710    0.752610   4.5578   77.25 -0.2440  0.0194  0.2634  1604.6571  0.170694 -440.296187 -440.286326 -440.285381 -440.335063  34.089 -1882.233953 -1893.820907 -1905.082183 -1750.124484
117254  gdb_117255                 CCNC(=O)N1CCC1       3.74750    0.870020    0.746200   3.6741   82.07 -0.2298  0.0623  0.2921  1590.1047  0.182873 -420.433917 -420.423893 -420.422949 -420.470607  35.125 -1956.389829 -1968.763052 -1980.617952 -1816.171061
117255  gdb_117256                 CCOC(=N)C1CCC1       3.70552    0.847850    0.725380   1.3455   84.56 -0.2557  0.0354  0.2911  1639.0256  0.194066 -404.353770 -404.343947 -404.343002 -404.389745  35.566 -2054.701037 -2068.089569 -2080.536837 -1907.656225
117256  gdb_117257                 CCOC(=N)C1CCO1       4.09240    0.852190    0.756220   2.4399   76.89 -0.2565  0.0302  0.2866  1559.0406  0.170427 -440.276775 -440.267167 -440.266223 -440.312585  33.734 -1870.052749 -1881.798462 -1893.060366 -1736.019336
117257  gdb_117258                 CCOC(=N)C1COC1       4.75710    0.770980    0.740780   1.9955   76.97 -0.2533  0.0204  0.2737  1607.9453  0.170603 -440.269669 -440.260141 -440.259197 -440.305486  33.555 -1865.593670 -1877.389584 -1888.651488 -1731.564650
117258  gdb_117259                 CCOC(=O)C1CCC1       4.58920    0.754650    0.728130   1.6851   80.99 -0.2629  0.0131  0.2760  1676.3440  0.181936 -424.259424 -424.249635 -424.248691 -424.296479  34.578 -2007.769011 -2020.290326 -2032.145226 -1868.139474
117259  gdb_117260                 CCOC(=O)C1CCN1       4.12530    0.859560    0.778780   2.3002   76.26 -0.2276  0.0106  0.2383  1537.7663  0.170723 -440.299162 -440.289531 -440.288587 -440.335247  33.738 -1884.100793 -1895.832073 -1907.093977 -1750.239945
117260  gdb_117261                 CCOC(=O)C1CCO1       4.61679    0.861830    0.813410   1.3881   72.87 -0.2467 -0.0031  0.2436  1483.7317  0.158147 -460.174694 -460.165148 -460.164204 -460.211581  32.810 -1818.266941 -1829.163007 -1839.831915 -1691.646920
117261  gdb_117262                 CCOC(=O)C1COC1       4.89623    0.755030    0.727650   3.1780   73.20 -0.2499  0.0018  0.2517  1617.9381  0.158147 -460.175250 -460.165657 -460.164712 -460.212101  32.776 -1818.615836 -1829.482409 -1840.150690 -1691.973224
117262  gdb_117263                 CCOC(=O)N1CCC1       3.76278    0.908680    0.752120   2.6456   78.14 -0.2355  0.0554  0.2909  1549.7084  0.170533 -440.316596 -440.306767 -440.305823 -440.353018  33.747 -1895.040784 -1906.647818 -1917.909722 -1761.391408
117263  gdb_117264                 COCC(=O)C1CCC1       2.73954    1.014120    0.803080   2.6622   80.53 -0.2401 -0.0129  0.2272  1493.8043  0.180660 -424.219622 -424.209565 -424.208621 -424.256469  35.014 -1982.792898 -1995.146040 -2007.000940 -1843.032839
117264  gdb_117265                 COCC(=O)C1CCO1       3.39657    0.936200    0.855690   3.0897   71.91 -0.2293 -0.0219  0.2074  1419.1303  0.156887 -460.137090 -460.127363 -460.126418 -460.173719  33.298 -1794.670092 -1805.452580 -1816.120860 -1667.888174
117265  gdb_117266                 COCC(=O)C1COC1       2.79449    1.055200    0.824800   3.8023   72.71 -0.2462 -0.0238  0.2223  1410.8127  0.156957 -460.136368 -460.126571 -460.125627 -460.172921  33.149 -1794.217031 -1804.955592 -1815.624500 -1667.387422
117266  gdb_117267                 COCC(=O)N1CCC1       2.44010    1.267580    0.954290   3.0649   76.81 -0.2311  0.0240  0.2551  1295.3061  0.170289 -440.283620 -440.273855 -440.272911 -440.319362  33.824 -1874.348048 -1885.995242 -1897.257146 -1740.271965
117267  gdb_117268               C1CC(C1)C(=O)CCO       4.43018    0.718270    0.665900   1.1890   79.84 -0.2409 -0.0113  0.2297  1730.5753  0.181224 -424.230237 -424.220207 -424.219263 -424.266942  35.425 -1989.453906 -2001.823991 -2013.678891 -1849.604740
117268  gdb_117269                 OCCC(=O)C1CCO1       4.57780    0.743480    0.698190   2.5428   72.20 -0.2377 -0.0189  0.2189  1630.8258  0.157188 -460.146368 -460.136484 -460.135540 -460.183248  33.725 -1800.492121 -1811.176089 -1821.844997 -1673.867707
117269  gdb_117270               C1C(CO1)C(=O)CCO       4.52842    0.728370    0.677140   2.3141   72.11 -0.2516 -0.0226  0.2290  1654.7953  0.157422 -460.146083 -460.136259 -460.135315 -460.182739  33.577 -1800.313281 -1811.034900 -1821.703808 -1673.548305
117270  gdb_117271               C1CN(C1)C(=O)CCO       4.04417    0.792330    0.676530   2.5693   77.78 -0.2339  0.0338  0.2677  1652.7141  0.170074 -440.295279 -440.285115 -440.284171 -440.332918  34.474 -1881.664175 -1893.060994 -1904.322898 -1748.778477
117271  gdb_117272                  CC#CCC(=O)CCO       7.22372    0.522570    0.493220   0.8435   81.58 -0.2404 -0.0128  0.2276  2198.3734  0.154703 -423.015891 -423.004425 -423.003481 -423.056969  37.509 -1855.292482 -1864.984358 -1875.653266 -1731.558375
117272  gdb_117273                  CCCC(=O)CC#CC       6.94769    0.524600    0.495870   2.1462   89.20 -0.2371 -0.0089  0.2282  2277.8320  0.178147 -387.095861 -387.084212 -387.083268 -387.136110  38.779 -2041.807609 -2053.162385 -2065.017285 -1904.438359
117273  gdb_117274                  CCNC(=O)CC#CC       2.25287    0.850610    0.647590   3.9670   85.72 -0.2356  0.0375  0.2731  1774.5180  0.168512 -403.169435 -403.158250 -403.157305 -403.208758  37.683 -1939.371785 -1950.128545 -1961.389821 -1807.798836
117274  gdb_117275                  CCOC(=N)CC#CC       7.07213    0.562550    0.527910   1.2536   86.22 -0.2543  0.0370  0.2913  2125.4463  0.168072 -403.143192 -403.132089 -403.131145 -403.181957  37.421 -1922.904067 -1933.712282 -1944.974186 -1790.980967
117275  gdb_117276                  CCOC(=O)CC#CC       3.03553    0.762810    0.648070   2.0346   80.99 -0.2437  0.0152  0.2589  1782.7733  0.155884 -423.043368 -423.032387 -423.031443 -423.083367  36.422 -1872.534547 -1882.530765 -1893.199673 -1748.123357
117276  gdb_117277                  CC#CCC(=O)COC       7.09085    0.541970    0.513560   3.2052   82.92 -0.2392 -0.0120  0.2273  2163.1972  0.154257 -423.001314 -422.989986 -422.989042 -423.040849  36.961 -1846.145283 -1855.923756 -1866.592664 -1721.442930
117277  gdb_117278                CC(=N)NC(=O)CCO       4.73274    0.676750    0.598680   3.7813   75.01 -0.2454 -0.0122  0.2332  1823.2581  0.157611 -456.384034 -456.373484 -456.372540 -456.421095  36.335 -1788.754565 -1799.019985 -1809.688893 -1661.883540
117278  gdb_117279                CC(=N)OC(=O)CCO       4.65148    0.703370    0.617970   2.4339   70.74 -0.2631 -0.0196  0.2436  1760.9646  0.144455 -476.260719 -476.250308 -476.249364 -476.297723  35.388 -1723.644231 -1733.108322 -1743.184234 -1603.475003
117279  gdb_117280                CC(=O)CC(=O)CCO       3.03713    0.799320    0.710890   1.4903   73.62 -0.2499 -0.0427  0.2072  1625.9592  0.155082 -460.197619 -460.186871 -460.185927 -460.235435  36.568 -1832.652585 -1842.794385 -1853.463293 -1706.615520
117280  gdb_117281                CC(=O)NC(=N)CCO       4.41858    0.670930    0.588890   4.5935   75.71 -0.2335 -0.0035  0.2300  1842.0732  0.156952 -456.371673 -456.360857 -456.359913 -456.409660  36.709 -1780.997926 -1791.096429 -1801.765337 -1654.707975
117281  gdb_117282                CC(=O)NC(=O)CCO       4.73824    0.671040    0.594290   4.3968   71.20 -0.2437 -0.0204  0.2233  1817.5004  0.144474 -476.277090 -476.266383 -476.265439 -476.314825  35.821 -1733.917181 -1743.195529 -1753.271441 -1614.206662
117282  gdb_117283                CC(=O)OC(=N)CCO       3.23573    0.813250    0.727460   1.9470   70.17 -0.2754 -0.0041  0.2713  1590.2926  0.144189 -476.254319 -476.243776 -476.242832 -476.291740  35.485 -1719.628174 -1729.009433 -1739.085345 -1599.720616
117283  gdb_117284                CCCC(=N)NC(=O)C       4.51010    0.676360    0.596810   4.8109   82.33 -0.2429 -0.0096  0.2334  1901.6968  0.180740 -420.463624 -420.452692 -420.451748 -420.501571  37.708 -1975.031239 -1986.834684 -1998.689584 -1835.601249
117284  gdb_117285                CCCC(=N)NC(=O)N       4.71431    0.677650    0.599390   5.3849   78.68 -0.2445  0.0108  0.2553  1858.2408  0.170540 -436.526113 -436.515650 -436.514706 -436.562508  37.301 -1865.639478 -1876.848044 -1888.109948 -1731.612968
117285  gdb_117286                CCCC(=N)OC(C)=O       4.42014    0.703790    0.616310   3.1990   78.01 -0.2610 -0.0171  0.2439  1837.1095  0.167741 -440.340724 -440.330008 -440.329064 -440.378125  36.723 -1910.181322 -1921.231755 -1932.493659 -1777.146276
117286  gdb_117287                CCCC(=N)OC(N)=O       4.64293    0.705850    0.619750   4.2370   74.25 -0.2599  0.0104  0.2702  1792.7114  0.157364 -456.406866 -456.396371 -456.395426 -456.443763  36.433 -1803.081851 -1813.381783 -1824.050064 -1676.107914
117287  gdb_117288                CCCC(=O)CC(=O)C       2.92959    0.810600    0.717520   1.3925   80.89 -0.2474 -0.0404  0.2070  1684.7501  0.178548 -424.278174 -424.267216 -424.266272 -424.316030  37.830 -2019.534805 -2031.322562 -2043.177462 -1880.407902
117288  gdb_117289                CCCC(=O)CC(=O)N       4.21693    0.676780    0.613270   2.6813   77.64 -0.2448 -0.0292  0.2156  1842.5745  0.168810 -440.352830 -440.342430 -440.341486 -440.389830  36.812 -1917.777946 -1929.026672 -1940.288576 -1784.491269
117289  gdb_117290                CCCC(=O)NC(=N)C       4.55365    0.689580    0.607800   0.8524   84.06 -0.2512 -0.0071  0.2442  1871.3934  0.181206 -420.465427 -420.454720 -420.453775 -420.502757  37.452 -1976.162638 -1988.107272 -1999.961544 -1836.345475
117290  gdb_117291                CCCC(=O)NC(=O)C       4.61306    0.673290    0.596180   5.6400   78.62 -0.2409 -0.0175  0.2233  1893.0240  0.167839 -440.357021 -440.346067 -440.345122 -440.395109  37.121 -1920.407836 -1931.308922 -1942.570199 -1787.803889
117291  gdb_117292                CCCC(=O)NC(=N)N       4.76362    0.693770    0.615260   0.7957   80.39 -0.2290 -0.0012  0.2277  1827.4058  0.170685 -436.528631 -436.518314 -436.517369 -436.565368  36.952 -1867.219545 -1878.519728 -1889.781004 -1733.407644
117292  gdb_117293                CCCC(=O)NC(=O)N       4.82658    0.673260    0.602180   5.8391   74.89 -0.2455 -0.0026  0.2429  1846.5651  0.157813 -456.419962 -456.409496 -456.408552 -456.457124  36.470 -1811.299708 -1821.617839 -1832.286747 -1684.492062
117293  gdb_117294                CCCC(=O)OC(C)=N       4.60145    0.698670    0.664480   2.1434   78.02 -0.2743 -0.0063  0.2680  1780.9366  0.167720 -440.336682 -440.325977 -440.325032 -440.374296  36.701 -1907.644930 -1918.702266 -1929.963543 -1774.743544
117294  gdb_117295        CCNC(=[NH2+])CC([O-])=O       2.00033    0.965850    0.779410   1.0821   74.45 -0.1900  0.0420  0.2320  1525.1586  0.156002 -456.400799 -456.389218 -456.388274 -456.440425  38.620 -1799.274753 -1808.893211 -1819.562119 -1674.013289
117295  gdb_117296                CCNC(=O)CC(=O)C       2.99189    0.871760    0.717470   2.2567   78.74 -0.2421 -0.0303  0.2118  1630.1079  0.168351 -440.350388 -440.339707 -440.338762 -440.388375  36.789 -1916.245569 -1927.317965 -1938.579241 -1783.578243
117296  gdb_117297                CCNC(=O)CC(=O)N       4.35485    0.732690    0.667380   3.6053   75.08 -0.2413  0.0128  0.2542  1699.3067  0.158791 -456.423868 -456.413689 -456.412745 -456.461129  35.915 -1813.750759 -1824.248984 -1834.917892 -1687.005236
117297  gdb_117298                CCNC(=O)NC(=N)C       3.31176    0.890710    0.750170   3.6985   79.87 -0.2373  0.0059  0.2432  1576.4386  0.170611 -436.533544 -436.523111 -436.522167 -436.570491  36.655 -1870.302497 -1881.529888 -1892.791792 -1736.622372
117298  gdb_117299                CCNC(=O)NC(=O)C       4.50959    0.714910    0.633470   6.2912   76.38 -0.2427  0.0014  0.2441  1787.3455  0.157014 -456.416856 -456.405985 -456.405041 -456.455326  36.731 -1809.350665 -1819.414655 -1830.083563 -1683.363801
117299  gdb_117300                CCNC(=O)NC(=O)N       4.72902    0.714420    0.642710   5.9997   72.42 -0.2507  0.0202  0.2709  1739.0310  0.147030 -472.479836 -472.469494 -472.468550 -472.516719  36.049 -1700.267011 -1709.773772 -1719.849684 -1579.661664
117300  gdb_117301                CCNC(=O)OC(C)=N       4.36203    0.757450    0.719060   3.3173   75.67 -0.2541  0.0158  0.2699  1667.2493  0.157026 -456.398328 -456.387724 -456.386780 -456.436439  36.173 -1797.724179 -1807.955713 -1818.624621 -1671.512039
117301  gdb_117302                CCOC(=N)CC(C)=O       4.38844    0.708080    0.624900   3.4424   78.15 -0.2480 -0.0248  0.2232  1814.6226  0.167722 -440.321661 -440.310987 -440.310043 -440.359232  36.778 -1898.219118 -1909.295906 -1920.557810 -1765.290749
117302  gdb_117303                CCOC(=N)CC(N)=O       4.29728    0.728840    0.649730   4.3218   74.52 -0.2492  0.0179  0.2671  1730.8922  0.157801 -456.393910 -456.383456 -456.382511 -456.430886  36.287 -1794.951844 -1805.277505 -1815.945785 -1668.027481
117303  gdb_117304                CCOC(=N)NC(=O)C       4.39557    0.749860    0.648350   4.1445   75.75 -0.2526 -0.0040  0.2486  1737.0486  0.157339 -456.401611 -456.391095 -456.390151 -456.439017  35.915 -1799.784291 -1810.071046 -1820.739954 -1673.129757
117304  gdb_117305                CCOC(=N)NC(=O)N       2.82237    0.990460    0.767350   3.4010   72.31 -0.2466  0.0198  0.2664  1487.9654  0.146880 -472.453589 -472.443483 -472.442538 -472.489928  35.578 -1683.796782 -1693.451636 -1703.526920 -1562.850070
117305  gdb_117306                CCOC(=O)CC(=O)C       4.02079    0.794150    0.723560   2.5251   74.32 -0.2498 -0.0223  0.2275  1613.0069  0.155823 -460.224761 -460.214311 -460.213367 -460.262438  35.696 -1849.684434 -1860.013232 -1870.682140 -1723.560145
117306  gdb_117307                CCOC(=O)CC(=O)N       4.55397    0.769650    0.699380   3.5799   70.55 -0.2468 -0.0032  0.2436  1611.4033  0.146165 -476.300645 -476.290744 -476.289799 -476.337049  34.739 -1748.698156 -1758.482276 -1768.557560 -1628.152422
117307  gdb_117308                CCOC(=O)NC(=N)C       4.33560    0.751600    0.648330   4.4054   76.72 -0.2465  0.0082  0.2547  1747.7509  0.157407 -456.398112 -456.387561 -456.386617 -456.435719  35.944 -1797.588637 -1807.853429 -1818.522337 -1671.060232
117308  gdb_117309                CCOC(=O)NC(=O)C       4.47453    0.746920    0.647840   5.0626   72.07 -0.2534 -0.0073  0.2461  1727.3985  0.144877 -476.301443 -476.290956 -476.290012 -476.339041  35.078 -1749.198908 -1758.615308 -1768.691220 -1629.402420
117309  gdb_117310                CCOC(=O)NC(=N)N       4.46352    0.813140    0.732260   1.7451   73.34 -0.2295  0.0192  0.2486  1564.5949  0.147717 -472.470183 -472.460431 -472.459487 -472.505683  34.980 -1694.209667 -1704.086658 -1714.162570 -1572.736474
117310  gdb_117311                CCOC(=O)NC(=O)N       4.68224    0.747500    0.653610   5.2616   68.25 -0.2589  0.0143  0.2732  1683.4001  0.134812 -492.364198 -492.354192 -492.353248 -492.400613  34.499 -1639.974064 -1648.803115 -1658.286031 -1525.812606
117311  gdb_117312                CNCC(=O)OC(C)=N       3.97061    0.823070    0.763340   2.3881   74.17 -0.2295 -0.0092  0.2203  1554.1761  0.156919 -456.370680 -456.360252 -456.359308 -456.407625  35.831 -1780.374810 -1790.716786 -1801.385694 -1653.430994
117312  gdb_117313                CC(=O)NC(=N)COC       4.68184    0.703670    0.618870   5.8876   76.15 -0.2441 -0.0114  0.2327  1794.7832  0.156455 -456.367463 -456.356655 -456.355711 -456.405831  36.035 -1778.356113 -1788.459636 -1799.128544 -1652.305243
117313  gdb_117314                COCC(=N)NC(=O)N       4.89829    0.705140    0.621670   6.4269   72.48 -0.2452  0.0089  0.2541  1751.8631  0.146277 -472.429891 -472.419560 -472.418616 -472.466667  35.608 -1668.926074 -1678.439738 -1688.515650 -1548.253583
117314  gdb_117315                COCC(=N)OC(C)=O       2.77033    0.998250    0.847630   2.2905   70.34 -0.2577 -0.0256  0.2321  1418.8729  0.144229 -476.247582 -476.237151 -476.236207 -476.285244  34.784 -1715.400646 -1724.852186 -1734.928098 -1595.644318
117315  gdb_117316                COCC(=N)OC(N)=O       2.59662    1.122360    0.808760   4.7138   67.11 -0.2556 -0.0007  0.2549  1376.9793  0.133847 -492.311563 -492.301396 -492.300452 -492.348460  34.536 -1606.945127 -1615.673150 -1625.156066 -1493.086129
117316  gdb_117317                CC(=O)CC(=O)COC       3.10064    0.833380    0.738700   2.0184   74.83 -0.2507 -0.0425  0.2082  1599.7546  0.154571 -460.184357 -460.173657 -460.172713 -460.222079  36.046 -1824.330560 -1834.502481 -1845.171389 -1698.234509
117317  gdb_117318                COCC(=O)CC(=O)N       4.27958    0.710000    0.642040   2.6334   71.49 -0.2478 -0.0320  0.2157  1727.1008  0.144903 -476.259015 -476.248902 -476.247958 -476.295589  35.011 -1722.574956 -1732.226044 -1742.301956 -1602.135899
117318  gdb_117319                CC(=N)NC(=O)COC       2.61762    1.031970    0.805160   1.1095   76.14 -0.2490 -0.0126  0.2365  1455.2954  0.158005 -456.377137 -456.366982 -456.366038 -456.413236  35.381 -1784.426636 -1794.939921 -1805.608829 -1656.951947
117319  gdb_117320                CC(=O)NC(=O)COC       2.52206    1.034700    0.799680   5.3320   70.83 -0.2402 -0.0239  0.2162  1447.1069  0.144853 -476.269300 -476.258951 -476.258007 -476.306124  34.915 -1729.028886 -1738.531882 -1748.607794 -1608.746706
117320  gdb_117321                COCC(=O)NC(=N)N       2.67919    1.048700    0.810860   1.4502   72.32 -0.2307 -0.0054  0.2253  1415.3372  0.147410 -472.440380 -472.430593 -472.429648 -472.475766  34.928 -1675.508016 -1685.363045 -1695.438329 -1553.963288
117321  gdb_117322                COCC(=O)NC(=O)N       2.63924    1.032350    0.797060   5.9502   67.22 -0.2420 -0.0077  0.2343  1416.2973  0.134643 -492.332507 -492.322556 -492.321612 -492.368695  34.403 -1620.087676 -1628.951241 -1638.434157 -1505.783774
117322  gdb_117323                COCC(=O)OC(C)=N       4.75648    0.729560    0.688090   2.4358   71.81 -0.2684 -0.0101  0.2583  1679.5408  0.143806 -476.242046 -476.231609 -476.230665 -476.279229  34.917 -1711.926756 -1721.374531 -1731.450443 -1591.869851
117323  gdb_117324              C(CO)C(=O)NC(=N)N       4.97298    0.685240    0.607770   2.7982   72.52 -0.2275 -0.0076  0.2199  1761.5017  0.146970 -472.445081 -472.434887 -472.433943 -472.481642  35.994 -1678.457936 -1688.057568 -1698.133480 -1557.650530
117324  gdb_117325              C(CO)C(=O)CC(=O)N       4.35386    0.672590    0.609150   3.2076   70.30 -0.2467 -0.0330  0.2137  1771.5737  0.145326 -476.272385 -476.262190 -476.261245 -476.309244  35.573 -1730.964751 -1740.564384 -1750.639668 -1610.704534
117325  gdb_117326              C(CO)C(=N)NC(=O)N       3.38730    0.779570    0.667970   3.5372   71.59 -0.2497  0.0002  0.2499  1636.0868  0.147591 -472.454235 -472.444169 -472.443225 -472.490542  35.488 -1684.202153 -1693.882107 -1703.958019 -1563.235361
117326  gdb_117327              C(CO)C(=O)NC(=O)N       4.96055    0.671350    0.599650   4.6770   67.47 -0.2482 -0.0051  0.2431  1771.4533  0.134300 -492.340216 -492.329906 -492.328962 -492.377757  35.240 -1624.925143 -1633.563432 -1643.046348 -1511.470261
117327  gdb_117328                NC(=O)OC(=N)CCO       3.21859    0.836470    0.694750   2.9131   67.79 -0.2697 -0.0081  0.2616  1564.7673  0.134554 -492.325685 -492.315813 -492.314868 -492.362325  34.388 -1615.806810 -1624.719947 -1634.202236 -1501.786542
117328  gdb_117329                 CC(C)CC(=O)CCO       4.26739    0.611480    0.581660   1.0133   82.93 -0.2441 -0.0104  0.2337  2005.3048  0.202045 -425.452788 -425.441261 -425.440317 -425.490961  40.387 -2128.764042 -2141.971851 -2155.012743 -1976.465097
117329  gdb_117330                 CC(C)NC(=O)CCO       4.07855    0.619360    0.612660   2.1627   80.96 -0.2421  0.0358  0.2778  1945.4176  0.191617 -441.524114 -441.512635 -441.511690 -441.563394  39.767 -2024.917577 -2037.266327 -2049.713595 -1879.690659
117330  gdb_117331                 CC(C)OC(=N)CCO       2.74082    0.786950    0.721970   1.5431   80.57 -0.2534  0.0286  0.2820  1700.2609  0.191808 -441.499713 -441.488630 -441.487686 -441.537169  39.208 -2009.605730 -2022.202973 -2034.650869 -1863.234236
117331  gdb_117332                 CC(C)OC(=O)CCO       4.22730    0.666500    0.624800   0.5963   76.48 -0.2664  0.0186  0.2851  1856.6997  0.179056 -461.405979 -461.394847 -461.393903 -461.443659  38.489 -1963.057740 -1974.735682 -1986.590583 -1823.564372
117332  gdb_117333                 CC(O)CC(=O)CCO       3.27984    0.724850    0.650350   2.1868   76.06 -0.2408 -0.0102  0.2305  1778.2856  0.178824 -461.377344 -461.366180 -461.365236 -461.414924  39.051 -1945.089020 -1956.746882 -1968.601782 -1805.532901
117333  gdb_117334                 CCCC(=O)CC(C)C       4.16305    0.613700    0.585150   2.2648   90.34 -0.2401 -0.0066  0.2334  2081.0913  0.225469 -389.532753 -389.521011 -389.520067 -389.571111  41.650 -2315.276032 -2330.126660 -2344.353544 -2149.978238
117334  gdb_117335                 CCCC(=O)CC(C)O       4.64273    0.628460    0.571350   3.3911   83.65 -0.2501 -0.0218  0.2283  2024.3034  0.202641 -425.462902 -425.451796 -425.450852 -425.500238  39.676 -2135.110668 -2148.582658 -2161.623550 -1982.286498
117335  gdb_117336                 CCCC(=O)NC(C)C       3.92277    0.627540    0.618230   3.2414   88.52 -0.2387  0.0387  0.2774  2011.2692  0.215055 -405.603828 -405.592149 -405.591205 -405.643482  41.000 -2211.272063 -2225.273043 -2238.906931 -2053.164895
117336  gdb_117337                 CCCC(=O)OC(C)C       4.12587    0.668980    0.626910   1.6480   83.83 -0.2636  0.0220  0.2855  1932.0045  0.202425 -425.486172 -425.474786 -425.473842 -425.524410  39.773 -2149.712802 -2163.009090 -2176.049982 -1997.454646
117337  gdb_117338                 CCNC(=O)CC(C)C       4.02295    0.673910    0.651620   3.2138   87.94 -0.2405  0.0364  0.2769  1901.2439  0.215383 -405.601869 -405.590353 -405.589408 -405.640317  40.834 -2210.042772 -2224.146037 -2237.779298 -2051.178829
117338  gdb_117339                 CCNC(=O)CC(C)O       4.42222    0.685470    0.628440   4.8501   81.62 -0.2464  0.0219  0.2683  1862.3243  0.192729 -441.533708 -441.522887 -441.521942 -441.571349  38.621 -2030.937899 -2043.699549 -2056.146818 -1884.682493
117339  gdb_117340                 CCNC(=O)NC(C)C       3.99139    0.676060    0.653640   3.3814   85.42 -0.2359  0.0652  0.3011  1888.6944  0.204005 -421.661978 -421.650455 -421.649511 -421.700602  40.647 -2099.157540 -2112.367231 -2125.408124 -1946.781412
117340  gdb_117341                 CCNC(=O)OC(C)C       3.78278    0.743370    0.712040   2.2261   81.10 -0.2467  0.0662  0.3129  1748.0374  0.191847 -441.548205 -441.537006 -441.536062 -441.586621  39.154 -2040.034897 -2052.559349 -2065.007245 -1894.265811
117341  gdb_117342                 CCOC(=N)CC(C)O       4.18634    0.684970    0.608180   2.5370   81.03 -0.2496  0.0374  0.2871  1893.7433  0.191996 -441.502604 -441.491725 -441.490781 -441.539215  38.995 -2011.419859 -2024.145114 -2036.593010 -1864.518119
117342  gdb_117343                 CCOC(=N)OC(C)C       2.50882    0.960420    0.782500   2.3208   81.50 -0.2423  0.0671  0.3093  1585.3864  0.191397 -441.511631 -441.500650 -441.499706 -441.548571  38.900 -2017.084382 -2029.745631 -2042.193528 -1870.389093
117343  gdb_117344                 CCOC(=O)CC(C)C       4.03996    0.675350    0.639230   1.6814   83.79 -0.2651  0.0197  0.2848  1903.6377  0.202726 -425.482026 -425.470748 -425.469804 -425.519987  39.574 -2147.111150 -2160.475209 -2173.516101 -1994.679174
117344  gdb_117345                 CCOC(=O)CC(C)O       4.53557    0.692090    0.618890   3.2907   77.22 -0.2547  0.0055  0.2602  1853.1245  0.179946 -461.412144 -461.401512 -461.400568 -461.449010  37.588 -1966.926333 -1978.918030 -1990.772930 -1826.922172
117345  gdb_117346                 CCOC(=O)CN(C)C       4.07798    0.750860    0.698300   1.8680   80.76 -0.2136  0.0175  0.2311  1736.0804  0.191442 -441.507025 -441.496087 -441.495143 -441.544243  38.271 -2014.194076 -2026.882308 -2039.330204 -1867.673234
117346  gdb_117347                 CCOC(=O)NC(C)C       3.99675    0.695450    0.659730   2.2669   81.21 -0.2455  0.0655  0.3110  1848.5226  0.191754 -441.546059 -441.534780 -441.533836 -441.584324  39.192 -2038.688262 -2051.162514 -2063.610410 -1892.824423
117347  gdb_117348                 CN(C)CC(=O)CCO       2.67097    0.778670    0.694570   1.3472   80.08 -0.2220 -0.0142  0.2078  1735.2246  0.190703 -441.479157 -441.467883 -441.466939 -441.516894  39.166 -1996.706655 -2009.184044 -2021.631940 -1850.511491
117348  gdb_117349                 CC(C)OC(=O)CNC       3.68666    0.773140    0.721620   1.7988   79.90 -0.2227  0.0177  0.2405  1699.6055  0.191688 -441.520498 -441.509404 -441.508459 -441.557777  38.875 -2022.648505 -2035.238845 -2047.686114 -1876.165941
117349  gdb_117350                 COCC(=N)OC(C)C       2.56827    0.979830    0.815150   2.4075   80.35 -0.2530  0.0231  0.2760  1529.4004  0.191275 -441.483481 -441.472482 -441.471537 -441.520653  38.706 -1999.420004 -2012.069958 -2024.517226 -1852.870297
117350  gdb_117351                 CC(C)CC(=O)COC       4.24136    0.637300    0.613400   3.3048   84.12 -0.2430 -0.0095  0.2334  1961.4193  0.201532 -425.438815 -425.427348 -425.426404 -425.476798  39.843 -2119.995858 -2133.241318 -2146.282210 -1967.577687
117351  gdb_117352                 COCC(=O)CC(C)O       3.34365    0.752970    0.673430   4.3910   77.31 -0.2399 -0.0092  0.2306  1750.7828  0.178271 -461.363568 -461.352449 -461.351504 -461.401074  38.535 -1936.444456 -1948.130556 -1959.984828 -1796.841901
117352  gdb_117353                 CN(C)CC(=O)COC       3.32332    0.784270    0.751530   2.9735   80.43 -0.2214 -0.0176  0.2038  1662.5182  0.190616 -441.467032 -441.455944 -441.455000 -441.504297  38.585 -1989.098108 -2001.692214 -2014.140110 -1842.606760
117353  gdb_117354                 CC(C)NC(=O)COC       2.34157    0.944960    0.809930   2.9526   80.30 -0.2335  0.0351  0.2686  1566.6363  0.191904 -441.516335 -441.505250 -441.504306 -441.553906  38.903 -2020.036185 -2032.632173 -2045.080069 -1873.736854
117354  gdb_117355                 CC(C)OC(=O)COC       4.25465    0.695900    0.650990   2.6798   77.49 -0.2614  0.0192  0.2806  1825.2967  0.178518 -461.391762 -461.380650 -461.379706 -461.429365  37.985 -1954.136445 -1965.826937 -1977.681837 -1814.594758
117355  gdb_117356                 CCCC(=N)OC1CC1       3.64790    0.768030    0.676050   2.1545   84.58 -0.2595  0.0328  0.2923  1756.4812  0.192947 -404.346537 -404.336372 -404.335428 -404.382955  36.665 -2050.162264 -2063.336188 -2075.784084 -1903.395439
117356  gdb_117357                 CCCC(=O)CC1CC1       3.18584    0.731430    0.650020   2.3901   86.74 -0.2354 -0.0070  0.2284  1841.6899  0.203722 -388.305664 -388.295044 -388.294100 -388.344036  37.762 -2173.118260 -2186.895848 -2199.936740 -2021.200214
117357  gdb_117358                 CCCC(=O)CC1CN1       2.72859    0.824650    0.668000   2.4106   83.31 -0.2409 -0.0147  0.2261  1741.5102  0.192607 -404.344772 -404.334333 -404.333389 -404.382282  36.765 -2049.054711 -2062.056697 -2074.504593 -1902.973126
117358  gdb_117359                 CCCC(=O)CC1CO1       4.82108    0.622830    0.599030   3.0676   80.16 -0.2460 -0.0124  0.2336  1941.4465  0.179567 -424.228779 -424.218421 -424.217477 -424.266143  36.118 -1988.538998 -2000.703260 -2012.558160 -1849.103361
117359  gdb_117360                 CCCC(=O)CN1CC1       2.95185    0.789190    0.675760   2.3868   83.83 -0.2371 -0.0086  0.2285  1756.6394  0.191784 -404.338573 -404.328146 -404.327202 -404.375867  36.787 -2045.164783 -2058.174299 -2070.622195 -1898.947656
117360  gdb_117361                 CCCC(=O)NC1CC1       4.98294    0.655400    0.622710   3.2188   84.48 -0.2374  0.0340  0.2715  1900.2046  0.193016 -404.374685 -404.364195 -404.363251 -404.412187  37.209 -2067.825388 -2080.795371 -2093.243267 -1921.738782
117361  gdb_117362                 CCCC(=O)OC1CC1       5.34510    0.654180    0.617740   1.6341   80.87 -0.2649  0.0184  0.2833  1893.2840  0.180133 -424.253874 -424.243566 -424.242622 -424.291821  36.022 -2004.286336 -2016.481974 -2028.336874 -1865.216537
117362  gdb_117363                 CCNC(=O)CC1CC1       2.82779    0.878150    0.723710   3.6653   83.88 -0.2332  0.0390  0.2722  1644.5370  0.193677 -404.375970 -404.365676 -404.364732 -404.413055  36.949 -2068.631737 -2081.724712 -2094.172608 -1922.283460
117363  gdb_117364                 CCNC(=O)CC1CN1       2.70292    0.933170    0.747850   2.4175   80.50 -0.2393  0.0334  0.2727  1575.8624  0.182784 -420.416586 -420.406536 -420.405592 -420.453399  35.783 -1945.514471 -1957.871378 -1969.726278 -1805.372886
117364  gdb_117365                 CCNC(=O)CC1CO1       2.85912    0.921370    0.751760   2.9690   77.23 -0.2392  0.0316  0.2708  1557.1999  0.169983 -440.300910 -440.290947 -440.290003 -440.337811  34.984 -1885.197678 -1896.720626 -1907.982530 -1751.848878
117365  gdb_117366                 CCNC(=O)CN1CC1       3.09793    0.842180    0.737710   3.3551   81.58 -0.2348  0.0404  0.2752  1631.9333  0.182153 -420.412059 -420.402038 -420.401093 -420.448723  35.623 -1942.673738 -1955.048843 -1966.903115 -1802.438654
117366  gdb_117367                 CCNC(=O)NC1CC1       4.46002    0.740780    0.716920   3.3349   80.98 -0.2378  0.0606  0.2984  1693.6075  0.182375 -420.433589 -420.423419 -420.422475 -420.469838  36.609 -1956.184006 -1968.465613 -1980.320513 -1815.688506
117367  gdb_117368                 CCNC(=O)OC1CC1       4.54117    0.726190    0.714480   2.3382   77.84 -0.2467  0.0628  0.3095  1701.1043  0.169516 -440.315764 -440.305613 -440.304668 -440.353910  35.447 -1894.518697 -1905.923673 -1917.184950 -1761.951146
117368  gdb_117369                 CCOC(=N)CC1CC1       5.31217    0.663720    0.615310   1.3105   84.54 -0.2551  0.0389  0.2940  1886.7890  0.193287 -404.351713 -404.341538 -404.340593 -404.388101  36.614 -2053.410251 -2066.577900 -2079.025168 -1906.624601
117369  gdb_117370                 CCOC(=N)CC1CN1       5.51387    0.672050    0.623820   2.3141   81.03 -0.2499  0.0322  0.2821  1836.6739  0.182225 -420.391331 -420.381360 -420.380416 -420.427412  35.567 -1929.666731 -1942.073212 -1953.928112 -1789.065810
117370  gdb_117371                 CCOC(=N)CC1CO1       5.77524    0.676000    0.624520   2.6145   77.70 -0.2574  0.0314  0.2887  1808.4523  0.169488 -440.273342 -440.263458 -440.262514 -440.309625  34.774 -1867.898510 -1879.471031 -1890.732935 -1734.161910
117371  gdb_117372                 CCOC(=N)CN1CC1       4.96615    0.693270    0.653110   2.1203   81.60 -0.2467  0.0393  0.2859  1794.6059  0.181660 -420.385243 -420.375286 -420.374342 -420.421303  35.449 -1925.846456 -1938.261722 -1950.116622 -1785.232357
117372  gdb_117373                 CCOC(=N)OC1CC1       5.15782    0.733490    0.677210   1.2530   77.73 -0.2534  0.0606  0.3140  1722.7133  0.169337 -440.280135 -440.270352 -440.269408 -440.315928  34.972 -1872.161179 -1883.797078 -1895.058982 -1738.117099
117373  gdb_117374                 CCOC(=O)CC1CC1       4.83970    0.670560    0.637810   1.6985   80.35 -0.2627  0.0211  0.2838  1848.5724  0.180704 -424.256063 -424.245848 -424.244903 -424.293613  35.803 -2005.659954 -2017.913949 -2029.768222 -1866.341033
117374  gdb_117375                 CCOC(=O)CC1CN1       2.64397    0.977330    0.772340   2.2189   76.42 -0.2463  0.0106  0.2570  1527.0506  0.169975 -440.295077 -440.285150 -440.284206 -440.331874  34.601 -1881.537418 -1893.082956 -1904.344860 -1748.123357
117375  gdb_117376                 CCOC(=O)CC1CO1       4.57409    0.692940    0.657850   2.5415   73.55 -0.2683  0.0145  0.2828  1761.8734  0.156857 -460.177655 -460.167767 -460.166823 -460.214542  34.009 -1820.124995 -1830.806453 -1841.475361 -1693.504974
117376  gdb_117377                 CCOC(=O)CN1CC1       4.96756    0.750220    0.712190   2.1097   77.04 -0.2362  0.0159  0.2522  1659.6210  0.169226 -440.285650 -440.275824 -440.274880 -440.321846  34.583 -1875.621891 -1887.230807 -1898.492711 -1741.830697
117377  gdb_117378                 CCOC(=O)NC1CC1       5.41018    0.710750    0.657020   2.2417   77.48 -0.2472  0.0598  0.3069  1762.7131  0.169886 -440.317234 -440.307196 -440.306252 -440.353774  35.256 -1895.441135 -1906.917020 -1918.178924 -1761.865804
117378  gdb_117379                 CNCC(=O)OC1CC1       4.37965    0.747810    0.732690   1.6377   76.89 -0.2246  0.0139  0.2385  1651.0767  0.169477 -440.287966 -440.277992 -440.277048 -440.324653  35.094 -1877.075202 -1888.591247 -1899.853151 -1743.592115
117379  gdb_117380                 COCC(=N)OC1CC1       3.26031    0.918290    0.811660   2.1795   76.92 -0.2544  0.0197  0.2741  1491.5933  0.169139 -440.254083 -440.244212 -440.243268 -440.290427  34.877 -1855.813314 -1867.393993 -1878.655897 -1722.114992
117380  gdb_117381                 COCC(=O)CC1CC1       5.16079    0.631540    0.608000   3.3492   80.79 -0.2414 -0.0085  0.2329  1912.1822  0.179538 -424.212885 -424.202515 -424.201570 -424.250188  36.069 -1978.565370 -1990.722102 -2002.576374 -1839.091455
117381  gdb_117382                 COCC(=O)CC1CN1       2.82262    0.867310    0.693400   3.1661   77.07 -0.2441 -0.0177  0.2264  1636.3831  0.168618 -440.250478 -440.240299 -440.239355 -440.287777  35.006 -1853.551144 -1864.938550 -1876.200454 -1720.452093
117382  gdb_117383                 COCC(=O)CC1CO1       3.19482    0.827750    0.736930   3.2313   72.54 -0.2413 -0.0231  0.2182  1580.9299  0.155907 -460.136168 -460.126132 -460.125188 -460.173218  34.339 -1794.091529 -1804.680116 -1815.349024 -1667.573792
117383  gdb_117384                 COCC(=O)CN1CC1       3.90898    0.793970    0.729130   2.8985   76.96 -0.2304 -0.0156  0.2149  1613.8876  0.168266 -440.246394 -440.236396 -440.235452 -440.282749  34.945 -1850.988398 -1862.489383 -1873.751287 -1717.296978
117384  gdb_117385                 COCC(=O)NC1CC1       2.85409    0.848800    0.696530   3.3984   79.40 -0.2285  0.0379  0.2664  1669.0082  0.169224 -440.288003 -440.277738 -440.276794 -440.327450  35.453 -1877.098420 -1888.431860 -1899.693764 -1745.347258
117385  gdb_117386                 COCC(=O)OC1CC1       5.56697    0.680280    0.641620   2.7001   74.48 -0.2617  0.0155  0.2772  1785.7923  0.156226 -460.159264 -460.149232 -460.148288 -460.196524  34.236 -1808.584477 -1819.175574 -1829.844482 -1682.198517
117386  gdb_117387                 OCCC(=N)OC1CC1       5.31466    0.659890    0.618000   3.3459   76.91 -0.2594  0.0288  0.2881  1815.3379  0.169263 -440.267273 -440.257290 -440.256346 -440.303657  35.555 -1864.090158 -1875.600556 -1886.862460 -1730.416936
117387  gdb_117388                 C1CC1CC(=O)CCO       3.15512    0.744180    0.653790   1.1861   79.49 -0.2390 -0.0106  0.2284  1757.0505  0.180421 -424.225597 -424.215252 -424.214308 -424.263031  36.453 -1986.542264 -1998.714684 -2010.569584 -1847.150553
117388  gdb_117389                 OCCC(=O)CC1CN1       2.82632    0.815140    0.667630   1.5012   76.10 -0.2439 -0.0181  0.2258  1679.1279  0.169199 -440.264662 -440.254439 -440.253495 -440.302219  35.479 -1862.451732 -1873.811527 -1885.073432 -1729.514578
117389  gdb_117390                 OCCC(=O)CC1CO1       5.07425    0.616970    0.593830   2.2269   72.78 -0.2501 -0.0162  0.2339  1872.4831  0.156062 -460.148718 -460.138543 -460.137598 -460.186123  34.875 -1801.966767 -1812.468130 -1823.136411 -1675.671796
117390  gdb_117391                 C1CN1CC(=O)CCO       3.01400    0.789060    0.675580   1.2915   76.60 -0.2406 -0.0123  0.2283  1688.0423  0.168389 -440.258438 -440.248254 -440.247310 -440.295440  35.505 -1858.546116 -1869.930384 -1881.192288 -1725.260694
117391  gdb_117392                 C1CC1NC(=O)CCO       5.27899    0.648940    0.613250   2.0957   76.98 -0.2408  0.0311  0.2719  1836.7085  0.169594 -440.294958 -440.284652 -440.283707 -440.332413  35.964 -1881.462745 -1892.770457 -1904.031733 -1748.461585
117392  gdb_117393                 C1CC1OC(=O)CCO       5.52411    0.651010    0.614860   0.4393   73.57 -0.2666  0.0151  0.2817  1820.2324  0.156792 -460.173604 -460.163564 -460.162619 -460.210813  34.730 -1817.582956 -1828.169033 -1838.837313 -1691.164993
117393  gdb_117394                  CCCC(=O)NC=NC       6.88209    0.539520    0.506530   1.8400   88.14 -0.2456 -0.0099  0.2357  2226.5804  0.180595 -420.456323 -420.445425 -420.444481 -420.493885  37.517 -1970.449796 -1982.274576 -1994.129476 -1830.778215
117394  gdb_117395                  CCCC(=O)OC=NC       6.92897    0.559210    0.524100   0.6417   82.38 -0.2603 -0.0161  0.2442  2149.7801  0.167611 -440.328116 -440.317345 -440.316401 -440.365456  36.543 -1902.269688 -1913.285609 -1924.547513 -1769.196365
117395  gdb_117396                  CCNC(=O)NC=NC       5.93248    0.594360    0.575290   2.8746   85.40 -0.2359  0.0124  0.2483  2008.7795  0.169700 -436.516708 -436.505898 -436.504954 -436.554024  37.247 -1859.737756 -1870.728576 -1881.990480 -1726.289182
117396  gdb_117397                  CCNC(=O)OC=NC       6.09744    0.605550    0.580980   2.0027   79.93 -0.2557  0.0106  0.2662  1975.1558  0.157235 -456.392198 -456.381640 -456.380696 -456.429748  35.820 -1793.877549 -1804.137948 -1814.806856 -1667.313376
117397  gdb_117398                  CCOC(=N)NC=NC       2.16012    1.052640    0.717200   2.1992   84.32 -0.2271  0.0115  0.2386  1605.7944  0.169099 -436.475813 -436.465081 -436.464137 -436.513634  36.897 -1834.075775 -1845.115541 -1856.377445 -1700.944093
117398  gdb_117399                  CCOC(=O)NC=NC       6.62100    0.586540    0.544280   1.6097   81.42 -0.2456  0.0036  0.2491  2054.5419  0.157510 -456.398833 -456.388395 -456.387451 -456.435640  35.571 -1798.041071 -1808.376772 -1819.045680 -1671.010659
117399  gdb_117400                  CN=CNC(=O)CCO       7.16791    0.536910    0.504160   0.7885   80.64 -0.2477 -0.0127  0.2350  2148.2672  0.157220 -456.376247 -456.365597 -456.364653 -456.413366  36.227 -1783.868152 -1794.070821 -1804.739729 -1657.033523
117400  gdb_117401                  CN=COC(=O)CCO       7.23140    0.556470    0.521700   1.4472   74.98 -0.2625 -0.0192  0.2433  2072.6372  0.144176 -476.247457 -476.236917 -476.235973 -476.284514  35.262 -1715.322207 -1724.705349 -1734.781261 -1595.186236
117401  gdb_117402                  CNCC(=O)OC=NC       5.81117    0.617600    0.596000   0.7742   78.46 -0.2320 -0.0202  0.2118  1923.1068  0.156746 -456.361818 -456.351289 -456.350345 -456.398674  35.709 -1774.813825 -1785.092423 -1795.761331 -1647.814161
117402  gdb_117403                  CN=CNC(=O)COC       2.89606    0.797980    0.665700   1.7231   80.21 -0.2462 -0.0155  0.2307  1722.9514  0.157492 -456.367649 -456.357351 -456.356407 -456.403835  35.400 -1778.472830 -1788.896382 -1799.565290 -1651.052735
117403  gdb_117404                  CN=COC(=O)COC       7.33358    0.577900    0.541120   1.2400   75.94 -0.2636 -0.0188  0.2448  2038.8391  0.143648 -476.233366 -476.222840 -476.221896 -476.270392  34.782 -1706.479978 -1715.871905 -1725.947817 -1586.324554
117404  gdb_117405                  CCCC(=N)OCC#C       4.87351    0.609670    0.549210   1.6295   84.21 -0.2684  0.0225  0.2909  2012.3022  0.167750 -403.121199 -403.110552 -403.109608 -403.158362  37.295 -1909.103261 -1920.197620 -1931.459524 -1776.174892
117405  gdb_117406                  CCCC(=N)OCC#N       4.89717    0.608330    0.548430   2.1803   79.28 -0.2865 -0.0009  0.2856  1979.0686  0.157317 -419.225246 -419.214954 -419.214010 -419.262209  35.305 -1825.789519 -1836.217463 -1846.886371 -1699.113022
117406  gdb_117407                  CCCC(=O)CCC#C       5.98952    0.544220    0.506590   2.3060   86.20 -0.2452 -0.0140  0.2311  2176.4147  0.178451 -387.088724 -387.077611 -387.076666 -387.127024  38.538 -2037.329078 -2049.020198 -2060.874470 -1898.736812
117407  gdb_117408                  CCCC(=O)CCC#N       6.12404    0.541650    0.505310   3.9940   81.20 -0.2632 -0.0279  0.2352  2141.4841  0.168250 -403.197319 -403.186598 -403.185654 -403.235278  36.416 -1956.869246 -1967.917170 -1979.179074 -1824.440374
117408  gdb_117409                  CCCC(=O)NCC#C       4.08023    0.625600    0.584600   3.0572   83.83 -0.2464  0.0247  0.2711  1954.8066  0.168270 -403.153129 -403.142294 -403.141349 -403.191274  37.680 -1929.139624 -1940.116011 -1951.377287 -1796.827468
117409  gdb_117410                  CCCC(=O)NCC#N       4.13846    0.626200    0.594590   3.9949   78.70 -0.2662  0.0058  0.2721  1906.0990  0.157922 -419.259490 -419.249044 -419.248100 -419.297387  35.625 -1847.277937 -1857.609245 -1868.278153 -1721.187534
117410  gdb_117411                  CCCC(=O)OCC#C       5.43864    0.604880    0.551710   1.3708   79.84 -0.2693  0.0122  0.2815  1993.6425  0.155485 -423.030661 -423.020020 -423.019076 -423.068802  36.400 -1864.560790 -1874.770361 -1885.439269 -1738.983689
117411  gdb_117412                  CCCC(=O)OCC#N       5.49408    0.603430    0.551080   3.1167   74.86 -0.2921 -0.0058  0.2863  1959.7422  0.145088 -439.135249 -439.124966 -439.124022 -439.173266  34.383 -1781.586530 -1791.131569 -1801.207481 -1662.308992
117412  gdb_117413                  CCNC(=O)CCC#C       5.38634    0.586540    0.561160   3.4754   83.84 -0.2459  0.0279  0.2738  2002.9768  0.168311 -403.157460 -403.146565 -403.145621 -403.195971  37.741 -1931.857365 -1942.796102 -1954.058006 -1799.774878
117413  gdb_117414                  CCNC(=O)CCC#N       5.57913    0.582510    0.556470   5.1868   78.69 -0.2630  0.0145  0.2775  1974.8772  0.158061 -419.266430 -419.255894 -419.254950 -419.304925  35.631 -1851.632849 -1861.907682 -1872.576590 -1725.917696
117414  gdb_117415                  CCNC(=O)NCC#C       3.64088    0.703070    0.654620   3.5283   80.38 -0.2437  0.0371  0.2808  1775.7344  0.157379 -419.211339 -419.200637 -419.199693 -419.249253  37.267 -1817.062751 -1827.233417 -1837.902325 -1690.983015
117415  gdb_117416                  CCNC(=O)NCC#N       5.68740    0.611880    0.584340   4.8635   76.21 -0.2584  0.0209  0.2793  1889.4217  0.146702 -435.318271 -435.307778 -435.306834 -435.356039  35.494 -1735.559372 -1744.972007 -1755.047919 -1615.765394
117416  gdb_117417                  CCNC(=O)OCC#C       5.15480    0.653840    0.613590   2.2392   76.83 -0.2534  0.0289  0.2823  1826.8986  0.144893 -439.092607 -439.082114 -439.081170 -439.130769  35.811 -1754.828291 -1764.241554 -1774.317466 -1635.641742
117417  gdb_117418                  CCNC(=O)OCC#N       5.12549    0.652800    0.611570   3.9834   71.89 -0.2690  0.0066  0.2755  1796.8404  0.134541 -455.197805 -455.187665 -455.186721 -455.236245  33.759 -1672.236811 -1680.982404 -1690.465320 -1559.602083
117418  gdb_117419                  CCOC(=N)CCC#C       5.08676    0.599730    0.543680   0.6701   83.74 -0.2619  0.0300  0.2919  2018.7588  0.168257 -403.130602 -403.120007 -403.119063 -403.167482  37.260 -1915.003728 -1926.130718 -1937.392622 -1781.897774
117419  gdb_117420                  CCOC(=N)CCC#N       3.17051    0.725920    0.610990   3.2313   78.73 -0.2763  0.0095  0.2857  1792.9832  0.158154 -419.239136 -419.228928 -419.227984 -419.275998  35.092 -1834.505619 -1844.986274 -1855.655182 -1707.765744
117420  gdb_117421                  CCOC(=N)NCC#N       3.96108    0.715600    0.708220   3.5755   74.66 -0.2520  0.0130  0.2650  1669.6114  0.146730 -435.286569 -435.276492 -435.275547 -435.323082  34.835 -1715.666082 -1725.339761 -1735.415045 -1595.084580
117421  gdb_117422                  CCOC(=N)OCC#C       4.81291    0.666810    0.592170   0.9465   77.28 -0.2612  0.0197  0.2810  1851.1154  0.144458 -439.053507 -439.043278 -439.042334 -439.089917  35.467 -1730.292689 -1739.871614 -1749.947526 -1610.006744
117422  gdb_117423                  CCOC(=N)OCC#N       2.27282    1.223990    0.921360   2.7791   70.40 -0.2660  0.0021  0.2680  1296.5408  0.134571 -455.160437 -455.150812 -455.149867 -455.196330  33.271 -1648.788055 -1657.856815 -1667.339104 -1534.555062
117423  gdb_117424                  CCOC(=O)CCC#C       5.62209    0.595490    0.545690   2.0048   79.35 -0.2619  0.0127  0.2746  2001.8200  0.155672 -423.037344 -423.026691 -423.025747 -423.075250  36.451 -1868.754432 -1878.956474 -1889.625382 -1743.029867
117424  gdb_117425                  CCOC(=O)CCC#N       5.75113    0.592230    0.544140   4.5216   74.32 -0.2868 -0.0011  0.2857  1968.4939  0.145452 -439.145595 -439.135324 -439.134380 -439.183205  34.349 -1788.078738 -1797.631307 -1807.707219 -1668.545803
117425  gdb_117426                  CCOC(=O)NCC#C       4.26345    0.681760    0.637530   2.1902   76.22 -0.2567  0.0337  0.2905  1787.6206  0.145077 -439.094599 -439.084197 -439.083253 -439.132079  35.744 -1756.078289 -1765.548655 -1775.624567 -1636.463778
117426  gdb_117427                  CCOC(=O)NCC#N       4.32856    0.682490    0.646590   3.9202   71.22 -0.2799  0.0135  0.2934  1743.3065  0.134730 -455.200896 -455.190871 -455.189927 -455.238073  33.717 -1674.176442 -1682.994198 -1692.477114 -1560.749170
117427  gdb_117428          C[NH2+]CC(=O)[N-]CC#N       5.99030    0.599430    0.566300   7.3567   77.39 -0.2665  0.0080  0.2745  1920.1096  0.147199 -435.276373 -435.266485 -435.265541 -435.313182  34.048 -1709.268000 -1719.060278 -1729.136190 -1588.872241
117428  gdb_117429                  CNCC(=O)OCC#C       3.29971    0.825450    0.751850   1.2458   74.59 -0.2266  0.0085  0.2351  1560.1277  0.144908 -439.064221 -439.053949 -439.053005 -439.101326  35.427 -1737.015821 -1746.567763 -1756.643675 -1617.165994
117429  gdb_117430                  CNCC(=O)OCC#N       4.66336    0.676300    0.670260   3.1195   70.93 -0.2335 -0.0109  0.2226  1714.9448  0.134291 -455.168072 -455.158137 -455.157193 -455.205089  33.323 -1653.579086 -1662.453319 -1671.936235 -1540.051413
117430  gdb_117431                  COCC(=N)OCC#C       5.10758    0.631980    0.568410   2.2987   77.70 -0.2567  0.0198  0.2765  1902.4906  0.143744 -439.026282 -439.015862 -439.014918 -439.063158  35.537 -1713.208757 -1722.667827 -1732.743739 -1593.215231
117431  gdb_117432                  COCC(=N)OCC#N       4.07613    0.821670    0.771940   3.4552   70.63 -0.2688 -0.0079  0.2609  1484.4979  0.133987 -455.132197 -455.122342 -455.121398 -455.168764  33.308 -1631.067201 -1639.991634 -1649.474550 -1517.257149
117432  gdb_117433                  COCC(=O)CCC#C       6.34722    0.561470    0.522590   3.3254   79.83 -0.2482 -0.0170  0.2312  2065.8949  0.154423 -422.994491 -422.983592 -422.982648 -423.033131  36.742 -1841.863789 -1851.911463 -1862.580371 -1716.599815
117433  gdb_117434                  COCC(=O)CCC#N       6.51684    0.558630    0.521160   4.2863   74.84 -0.2666 -0.0310  0.2355  2031.4894  0.144194 -439.102835 -439.092299 -439.091355 -439.141479  34.640 -1761.246453 -1770.632733 -1780.708645 -1642.362363
117434  gdb_117435                  COCC(=O)NCC#C       5.22900    0.621220    0.580250   3.9968   77.45 -0.2489  0.0196  0.2684  1896.4534  0.144138 -439.057732 -439.047081 -439.046136 -439.095802  35.979 -1732.943915 -1742.258031 -1752.333315 -1613.699634
117435  gdb_117436                  COCC(=O)NCC#N       5.22889    0.624270    0.591480   4.2570   72.29 -0.2681  0.0021  0.2702  1843.4608  0.133782 -455.163825 -455.153570 -455.152626 -455.201462  33.940 -1650.914056 -1659.587485 -1669.070401 -1537.775438
117436  gdb_117437                  COCC(=O)OCC#C       5.69802    0.626850    0.570770   2.4666   73.34 -0.2664  0.0092  0.2756  1885.4003  0.131517 -458.935965 -458.925563 -458.924619 -458.973601  34.641 -1668.804965 -1677.386778 -1686.869694 -1556.025910
117437  gdb_117438                  COCC(=O)OCC#N       5.78015    0.625110    0.570150   2.9472   68.38 -0.2770 -0.0089  0.2681  1851.7731  0.121090 -475.040184 -475.030123 -475.029178 -475.077945  32.640 -1585.599154 -1593.505767 -1602.395060 -1479.275911
117438  gdb_117439                  OCCC(=N)OCC#C       5.05842    0.606400    0.546990   1.5446   76.78 -0.2608  0.0211  0.2819  1939.6031  0.144401 -439.041319 -439.030916 -439.029971 -439.078071  36.020 -1722.644609 -1732.114348 -1742.189632 -1602.573272
117439  gdb_117440                  OCCC(=N)OCC#N       5.08321    0.605030    0.546170   3.3542   71.88 -0.2699 -0.0024  0.2675  1906.5090  0.133936 -455.145082 -455.135030 -455.134086 -455.181663  34.033 -1639.152654 -1647.953468 -1657.436384 -1525.351387
117440  gdb_117441                  C#CCCC(=O)CCO       6.20650    0.541730    0.504370   1.2597   78.74 -0.2487 -0.0177  0.2309  2099.7172  0.155062 -423.008620 -422.997750 -422.996806 -423.046559  37.240 -1850.729864 -1860.795736 -1871.464644 -1725.026006
117441  gdb_117442                C(CC(=O)CCO)C#N       6.34716    0.539100    0.503010   4.0858   73.77 -0.2673 -0.0317  0.2356  2064.9180  0.144840 -439.117015 -439.106537 -439.105592 -439.154634  35.123 -1770.144531 -1779.567206 -1789.642490 -1650.617244
117442  gdb_117443                  C#CCNC(=O)CCO       4.43088    0.612810    0.575650   1.9107   76.29 -0.2494  0.0221  0.2716  1898.4264  0.144765 -439.073299 -439.062629 -439.061685 -439.111528  36.456 -1742.712347 -1752.014541 -1762.090453 -1623.567841
117443  gdb_117444                C(CO)C(=O)NCC#N       5.02805    0.603420    0.574320   3.6983   71.10 -0.2693  0.0036  0.2730  1867.0036  0.134382 -455.179531 -455.169254 -455.168310 -455.217470  34.406 -1660.769712 -1669.429336 -1678.912252 -1547.820602
117444  gdb_117445                  C#CCOC(=O)CCO       5.64432    0.602140    0.549630   0.0824   72.45 -0.2711  0.0087  0.2798  1919.7054  0.132068 -458.950263 -458.939855 -458.938911 -458.987924  35.123 -1677.777088 -1686.355136 -1695.838052 -1565.013721
117445  gdb_117446                C(CO)C(=O)OCC#N       5.70402    0.600680    0.548980   3.7124   67.50 -0.2801 -0.0094  0.2707  1885.8579  0.121644 -475.054552 -475.044496 -475.043552 -475.092150  33.109 -1594.615203 -1602.524954 -1611.414874 -1488.189677
117446  gdb_117447                  CCCC(=N)OCC=O       5.70116    0.556120    0.513110   1.1905   78.38 -0.2717 -0.0418  0.2299  2117.9373  0.167269 -440.301595 -440.290802 -440.289858 -440.339780  36.354 -1885.627522 -1896.629637 -1907.891541 -1753.084443
117447  gdb_117448                  CCCC(=O)CCC=O       6.18867    0.510450    0.484070   3.4109   82.28 -0.2508 -0.0229  0.2279  2257.0394  0.178309 -424.266077 -424.255019 -424.254075 -424.304751  37.279 -2011.943829 -2023.668834 -2035.523734 -1873.330228
117448  gdb_117449                  CCCC(=O)CNC=O       5.58441    0.572820    0.526220   3.0645   78.18 -0.2504 -0.0295  0.2209  2076.2613  0.168335 -440.340297 -440.329566 -440.328622 -440.379062  36.216 -1909.913375 -1920.954396 -1932.216300 -1777.734252
117449  gdb_117450                  CCCC(=O)COC=N       5.88406    0.608500    0.568680   4.8163   79.34 -0.2476 -0.0267  0.2209  1967.4212  0.167860 -440.301244 -440.290643 -440.289699 -440.338660  36.247 -1885.407266 -1896.529863 -1907.791767 -1752.381633
117450  gdb_117451                  CCCC(=O)COC=O       5.91895    0.609610    0.568980   5.8378   74.54 -0.2645 -0.0338  0.2307  1932.9769  0.155654 -460.204859 -460.194467 -460.193523 -460.242000  35.223 -1837.195750 -1847.560944 -1858.229852 -1710.735116
117451  gdb_117452                  CCCC(=O)NCC=O       6.13314    0.548430    0.525910   3.5372   79.26 -0.2514 -0.0321  0.2193  2100.5388  0.168115 -440.333043 -440.322253 -440.321309 -440.371224  36.562 -1905.361425 -1916.365423 -1927.627327 -1772.815836
117452  gdb_117453                  CCCC(=O)OCC=O       5.75598    0.570080    0.546570   2.9164   74.51 -0.2640 -0.0352  0.2288  2027.7979  0.155156 -460.210306 -460.199648 -460.198704 -460.249253  35.357 -1840.613791 -1850.812068 -1861.480976 -1715.286439
117453  gdb_117454                  CCNC(=O)CCC=O       6.00881    0.547290    0.528430   4.4715   79.75 -0.2497 -0.0197  0.2300  2086.5055  0.168321 -440.335166 -440.324372 -440.323428 -440.373905  36.439 -1906.693627 -1917.695114 -1928.957018 -1774.498188
117454  gdb_117455                  CCNC(=O)CNC=O       5.17639    0.619160    0.579840   4.1363   75.63 -0.2460  0.0149  0.2608  1910.9911  0.158161 -456.409621 -456.399115 -456.398171 -456.448312  35.408 -1804.810638 -1815.103668 -1825.772576 -1678.962453
117455  gdb_117456                  CCNC(=O)COC=N       5.58061    0.655580    0.616800   5.5473   77.28 -0.2449  0.0095  0.2544  1825.9096  0.157860 -456.369901 -456.359504 -456.358560 -456.407827  35.430 -1779.885980 -1790.247409 -1800.916317 -1653.557751
117456  gdb_117457                  CCNC(=O)COC=O       5.51589    0.658340    0.619650   6.9730   72.35 -0.2619  0.0019  0.2638  1788.2460  0.145621 -476.273677 -476.263501 -476.262557 -476.311112  34.422 -1731.775493 -1741.387048 -1751.462960 -1611.876721
117457  gdb_117458                  CCNC(=O)NCC=O       6.50072    0.564550    0.542650   4.6013   76.59 -0.2447 -0.0251  0.2196  2023.5696  0.156874 -456.391828 -456.381026 -456.380082 -456.430407  36.369 -1793.645370 -1803.752658 -1814.421566 -1667.726904
117458  gdb_117459                  CCNC(=O)OCC=O       6.26244    0.609520    0.594760   4.1727   71.71 -0.2564 -0.0301  0.2264  1872.0313  0.144694 -476.273009 -476.262573 -476.261628 -476.311592  34.700 -1731.356317 -1740.804720 -1750.880004 -1612.177925
117459  gdb_117460                  CCOC(=N)CCC=O       5.36069    0.558590    0.518100   2.1285   79.11 -0.2596 -0.0294  0.2302  2096.7609  0.168035 -440.308026 -440.297392 -440.296447 -440.345749  36.095 -1889.663032 -1900.764922 -1912.026198 -1756.830045
117460  gdb_117461                  CCOC(=N)CNC=O       4.70626    0.722420    0.664930   4.0316   74.67 -0.2478  0.0106  0.2584  1705.1042  0.158455 -456.378892 -456.368701 -456.367756 -456.415783  35.012 -1785.527914 -1796.018609 -1806.686890 -1658.550213
117461  gdb_117462                  CCOC(=N)COC=N       5.46924    0.637250    0.610600   3.5163   76.25 -0.2678  0.0111  0.2789  1853.5380  0.157477 -456.348090 -456.337820 -456.336876 -456.385188  35.005 -1766.199382 -1776.640504 -1787.309412 -1639.351575
117462  gdb_117463                  CCOC(=N)COC=O       5.93283    0.612650    0.584190   3.9497   71.91 -0.2758 -0.0058  0.2700  1880.7222  0.145275 -476.250842 -476.240762 -476.239818 -476.287738  34.009 -1717.446325 -1727.118121 -1737.194033 -1597.209325
117463  gdb_117464                  CCOC(=N)OCC=O       5.60320    0.605520    0.552130   1.5538   71.67 -0.2680 -0.0421  0.2258  1949.7222  0.143929 -476.234293 -476.223896 -476.222952 -476.271870  34.552 -1707.061678 -1716.534554 -1726.610466 -1587.252013
117464  gdb_117465                  CCOC(=O)CCC=O       5.78616    0.555750    0.521350   3.5900   75.13 -0.2540 -0.0236  0.2304  2077.5885  0.155599 -460.214424 -460.203831 -460.202887 -460.252669  35.200 -1843.197873 -1853.436938 -1864.105846 -1717.430010
117465  gdb_117466                  CCOC(=O)CNC=O       5.26751    0.630120    0.568750   3.8443   71.50 -0.2510 -0.0012  0.2498  1901.8695  0.145495 -476.287682 -476.277393 -476.276449 -476.325894  34.233 -1740.563756 -1750.104403 -1760.180315 -1621.152559
117466  gdb_117467                  CCOC(=O)COC=N       6.26577    0.654130    0.609330   4.8481   72.53 -0.2597 -0.0008  0.2589  1815.7974  0.145089 -476.249427 -476.239244 -476.238300 -476.286570  34.209 -1716.558400 -1726.165562 -1736.241474 -1596.476395
117467  gdb_117468                  CCOC(=O)COC=O       6.33944    0.653380    0.608380   5.7611   67.75 -0.2767 -0.0091  0.2676  1785.4423  0.132881 -496.152768 -496.142795 -496.141851 -496.189605  33.190 -1668.174946 -1677.025333 -1686.508249 -1554.638487
117468  gdb_117469                  CCOC(=O)NCC=O       5.75976    0.593950    0.563730   3.4060   71.90 -0.2513 -0.0316  0.2196  1942.9137  0.144744 -476.274949 -476.264518 -476.263574 -476.312652  34.773 -1732.573684 -1742.025225 -1752.101137 -1612.843085
117469  gdb_117470                  CNCC(=O)OCC=O       5.97470    0.619950    0.602300   1.8461   70.76 -0.2340 -0.0385  0.1955  1834.7175  0.144393 -476.244072 -476.233690 -476.232745 -476.282208  34.487 -1713.198089 -1722.680377 -1732.755662 -1593.739201
117470  gdb_117471                  COCC(=N)OCC=O       2.87916    0.803690    0.690980   0.8010   70.68 -0.2647 -0.0436  0.2211  1626.5654  0.143813 -476.208377 -476.197945 -476.197001 -476.246319  34.418 -1690.799155 -1700.250068 -1710.325980 -1571.218530
117471  gdb_117472                  COCC(=O)CCC=O       3.01353    0.673750    0.564630   4.3302   75.21 -0.2498 -0.0246  0.2252  1913.8326  0.154386 -460.175580 -460.164757 -460.163813 -460.214237  35.585 -1818.822914 -1828.917651 -1839.586559 -1693.313584
117472  gdb_117473                  COCC(=O)CNC=O       2.58115    0.876960    0.699300   3.0330   70.58 -0.2514 -0.0373  0.2141  1589.0491  0.144816 -476.247390 -476.237155 -476.236211 -476.284689  34.402 -1715.280164 -1724.854696 -1734.930608 -1595.296050
117473  gdb_117474                  COCC(=O)COC=N       6.23925    0.629170    0.586540   5.3595   73.23 -0.2499 -0.0307  0.2191  1865.5479  0.143894 -476.206110 -476.195785 -476.194841 -476.243129  34.463 -1689.376592 -1698.894649 -1708.970561 -1569.216776
117474  gdb_117475                  COCC(=O)COC=O       6.27132    0.629850    0.586850   6.5813   68.48 -0.2673 -0.0378  0.2296  1832.0315  0.131675 -496.109549 -496.099429 -496.098484 -496.146302  33.444 -1641.054634 -1649.812777 -1659.295066 -1527.465465
117475  gdb_117476                  COCC(=O)NCC=O       3.02392    0.769440    0.671740   3.5365   71.08 -0.2513 -0.0330  0.2183  1663.9993  0.144864 -476.245257 -476.235008 -476.234064 -476.282327  34.484 -1713.941687 -1723.507434 -1733.583346 -1593.813874
117476  gdb_117477                  COCC(=O)OCC=O       6.07707    0.589450    0.565330   3.5400   68.15 -0.2658 -0.0376  0.2283  1918.5478  0.131259 -496.115419 -496.105031 -496.104087 -496.153737  33.578 -1644.738112 -1653.328083 -1662.810999 -1532.130994
117477  gdb_117478                  OCCC(=N)OCC=O       5.93730    0.552810    0.510530   1.1961   71.02 -0.2658 -0.0429  0.2228  2042.9716  0.143899 -476.221738 -476.211178 -476.210233 -476.259588  35.085 -1699.183303 -1708.553895 -1718.629179 -1579.544947
117478  gdb_117479                C(CC(=O)CCO)C=O       6.43427    0.507410    0.481200   3.1078   74.79 -0.2527 -0.0253  0.2274  2179.7573  0.154940 -460.185858 -460.175048 -460.174104 -460.224138  35.994 -1825.272451 -1835.375346 -1846.044254 -1699.526550
117479  gdb_117480                C(CO)C(=O)CNC=O       5.76759    0.570160    0.523870   3.5489   70.83 -0.2517 -0.0333  0.2184  1999.1245  0.144909 -476.259849 -476.249371 -476.248427 -476.298076  34.932 -1723.098298 -1732.520346 -1742.596258 -1603.696513
117480  gdb_117481                  OCCC(=O)COC=N       6.04780    0.606070    0.566340   4.2518   71.90 -0.2509 -0.0305  0.2204  1889.8448  0.144429 -476.220961 -476.210583 -476.209639 -476.258122  34.974 -1698.695728 -1708.180527 -1718.256439 -1578.625019
117481  gdb_117482                C(CO)C(=O)COC=O       6.08747    0.607150    0.566530   5.0325   67.15 -0.2684 -0.0376  0.2308  1855.5340  0.132222 -496.124517 -496.114350 -496.113406 -496.161393  33.949 -1650.447189 -1659.175839 -1668.658755 -1536.935203
117482  gdb_117483                C(CO)C(=O)NCC=O       6.03393    0.546790    0.525090   2.7129   71.48 -0.2525 -0.0330  0.2195  2023.4415  0.144481 -476.253267 -476.242618 -476.241674 -476.291564  35.406 -1718.968034 -1728.282778 -1738.358690 -1599.610175
117483  gdb_117484                C(CO)C(=O)OCC=O       5.96585    0.567600    0.544580   2.5803   67.16 -0.2655 -0.0367  0.2288  1950.8888  0.131740 -496.129839 -496.119412 -496.118468 -496.168497  34.081 -1653.786792 -1662.352290 -1671.835206 -1541.393027
117484  gdb_117485                  CCOC(=NC)C#CC       2.28555    0.869590    0.639940   1.5859   90.87 -0.2386 -0.0114  0.2272  1802.9718  0.167243 -403.135032 -403.123649 -403.122705 -403.173759  38.024 -1917.783593 -1928.416106 -1939.678010 -1785.836648
117485  gdb_117486                CCNC(=NC)C(=O)C       2.37037    1.054310    0.746180   0.7784   85.67 -0.2145 -0.0521  0.1624  1573.1095  0.179420 -420.427385 -420.416206 -420.415262 -420.465310  38.793 -1952.290941 -1963.939390 -1975.794290 -1812.847146
117486  gdb_117487                CCNC(=NC)C(=O)N       2.35334    1.063210    0.772340   3.8174   81.49 -0.2247 -0.0185  0.2062  1518.2171  0.169709 -436.500188 -436.489460 -436.488516 -436.536574  38.000 -1849.371307 -1860.413583 -1871.675487 -1715.339150
117487  gdb_117488                CCOC(=NC)C(=O)C       2.30657    1.139590    0.777420   2.2345   80.43 -0.2342 -0.0564  0.1778  1495.9521  0.166851 -440.308396 -440.297451 -440.296507 -440.346726  37.613 -1889.895211 -1900.801945 -1912.063849 -1757.443121
117488  gdb_117489                CCOC(=NC)C(=O)N       2.41644    1.133280    0.782700   3.2753   76.67 -0.2356 -0.0286  0.2071  1464.0458  0.156731 -456.382880 -456.372102 -456.371157 -456.420842  37.192 -1788.030420 -1798.152767 -1808.821048 -1661.724781
117489  gdb_117490                 CCOC(=NC)C(C)C       1.78721    1.167360    0.847840   0.6316   89.63 -0.2363  0.0384  0.2746  1555.4646  0.214216 -405.567101 -405.555296 -405.554352 -405.605110  41.235 -2188.225539 -2202.147454 -2215.781342 -2029.086120
117490  gdb_117491                 CCOC(=NC)C(C)O       1.87422    1.170900    0.840130   1.3456   82.13 -0.2400  0.0278  0.2678  1508.8170  0.190986 -441.491968 -441.480593 -441.479649 -441.529262  39.865 -2004.745673 -2017.159683 -2029.607579 -1858.272522
117491  gdb_117492                 CCOC(=NC)C1CC1       1.81482    1.302370    0.818560   0.8280   87.51 -0.2371  0.0348  0.2719  1498.2459  0.192447 -404.345763 -404.335179 -404.334235 -404.382827  37.298 -2049.676572 -2062.587570 -2075.035466 -1903.315118
117492  gdb_117493                 CCOC(=NC)C1CN1       1.83755    1.312430    0.822260   1.2964   83.81 -0.2393  0.0210  0.2603  1468.7353  0.181527 -420.385071 -420.374713 -420.373769 -420.421563  36.237 -1925.738525 -1937.902159 -1949.757059 -1785.395509
117493  gdb_117494                 CCOC(=NC)C1CO1       2.86540    0.968110    0.770690   1.5634   79.46 -0.2365  0.0152  0.2517  1531.8484  0.168471 -440.259904 -440.249660 -440.248716 -440.296117  35.679 -1859.466044 -1870.812662 -1882.074566 -1725.685518
117494  gdb_117495                  CCNC(=NCC)C#N       2.13454    0.967020    0.700640   3.1088   87.16 -0.2383 -0.0355  0.2028  1667.0658  0.169195 -399.350842 -399.339954 -399.339010 -399.388137  37.503 -1892.331201 -1903.273703 -1914.535607 -1759.125473
117495  gdb_117496                  CCN=C(C#C)OCC       2.09989    1.017500    0.719490   0.4196   87.60 -0.2485 -0.0219  0.2266  1634.0025  0.167392 -403.124040 -403.113253 -403.112309 -403.161061  37.807 -1910.886014 -1921.892522 -1933.154426 -1777.868539
117496  gdb_117497                  CCN=C(C#N)OCC       2.15884    1.005310    0.720200   3.3908   82.11 -0.2750 -0.0457  0.2293  1612.6112  0.156983 -419.226709 -419.216239 -419.215295 -419.263472  35.897 -1826.707564 -1837.023812 -1847.692720 -1699.905566
117497  gdb_117498                  CC#CC(CCO)C#C       2.27120    0.789220    0.609280   0.7874   86.73 -0.2475  0.0399  0.2874  1833.0275  0.155135 -385.822813 -385.811494 -385.810550 -385.861455  38.491 -1870.810152 -1880.594900 -1891.263808 -1745.803457
117498  gdb_117499                  CC#CC(CCO)C#N       2.33934    0.785720    0.611490   3.1050   81.73 -0.2658  0.0207  0.2865  1806.7377  0.144853 -401.930671 -401.919696 -401.918752 -401.969621  36.408 -1789.887846 -1798.999277 -1809.075189 -1671.451798
117499  gdb_117500                  CCCC(C#C)C#CC       2.25241    0.788470    0.610680   0.6633   94.20 -0.2453  0.0419  0.2873  1899.2419  0.178627 -349.903605 -349.892105 -349.891161 -349.942403  39.719 -2057.841092 -2069.289994 -2081.144894 -1919.817350
117500  gdb_117501                  CCCC(C#N)C#CC       2.31874    0.784670    0.612730   4.0562   89.16 -0.2640  0.0228  0.2868  1873.3779  0.168415 -366.011786 -366.000648 -365.999704 -366.050548  37.622 -1977.121472 -1987.908351 -1999.170255 -1845.452513
117501  gdb_117502                  CCNC(C#N)C#CC       2.32433    0.821150    0.635150   3.3142   86.34 -0.2493  0.0121  0.2615  1803.3879  0.157012 -382.047345 -382.036330 -382.035386 -382.085604  37.016 -1850.830893 -1860.805776 -1871.474684 -1725.223671
117502  gdb_117503                  CCOC(C#C)C#CC       2.22482    0.861800    0.649150   0.6599   88.10 -0.2524  0.0169  0.2694  1776.5526  0.154432 -385.816416 -385.805205 -385.804261 -385.854724  38.077 -1866.795977 -1876.648496 -1887.317404 -1741.579693
117503  gdb_117504                  CCOC(C#N)C#CC       2.28902    0.856270    0.651260   3.4853   83.12 -0.2708 -0.0030  0.2678  1751.5050  0.143972 -401.922885 -401.911976 -401.911032 -401.961396  36.132 -1785.002061 -1794.154908 -1804.230820 -1666.290536
117504  gdb_117505                  COCC(C#C)C#CC       2.38477    0.817980    0.634600   1.6469   87.35 -0.2489  0.0418  0.2907  1795.8037  0.154757 -385.815142 -385.803860 -385.802916 -385.854008  37.938 -1865.996530 -1875.804496 -1886.473404 -1741.130397
117505  gdb_117506                  COCC(C#N)C#CC       2.48784    0.811570    0.637770   4.7863   82.34 -0.2679  0.0221  0.2900  1768.7815  0.144505 -401.923156 -401.912235 -401.911291 -401.961814  35.867 -1785.172116 -1794.317432 -1804.393344 -1666.552835
117506  gdb_117507                CC(=O)C(CCO)C#C       2.16771    1.040060    0.783880   2.2325   78.32 -0.2492 -0.0258  0.2234  1485.1436  0.154940 -423.006269 -422.995400 -422.994456 -423.043295  37.879 -1849.254590 -1859.321090 -1869.989998 -1722.977817
117507  gdb_117508                CC(=O)C(CCO)C#N       2.35191    0.991460    0.734420   1.4201   73.13 -0.2700 -0.0396  0.2304  1513.8516  0.144367 -439.113181 -439.102611 -439.101667 -439.150408  35.873 -1767.738661 -1777.103605 -1787.179517 -1647.965391
117508  gdb_117509                CCCC(C#C)C(C)=O       2.13819    1.045980    0.788420   2.1492   85.80 -0.2436 -0.0204  0.2231  1545.4244  0.178206 -387.086076 -387.074942 -387.073998 -387.123228  39.219 -2035.667434 -2047.345376 -2059.200276 -1896.354788
117509  gdb_117510                CCCC(C#C)C(N)=O       2.25044    1.065060    0.760770   2.8157   82.45 -0.2453  0.0223  0.2676  1523.4864  0.168402 -403.158411 -403.147749 -403.146805 -403.195143  38.479 -1932.454126 -1943.539073 -1954.800977 -1799.255301
117510  gdb_117511                CCCC(C#N)C(C)=O       2.31926    1.003460    0.735790   2.0738   80.43 -0.2668 -0.0348  0.2319  1574.4269  0.167790 -403.193976 -403.183192 -403.182248 -403.231342  37.126 -1954.771484 -1965.779874 -1977.041778 -1821.970499
117511  gdb_117512                CCCC(C#N)C(N)=O       2.24727    1.041100    0.748150   0.5061   77.08 -0.2661  0.0109  0.2770  1523.8509  0.158108 -419.267847 -419.257483 -419.256539 -419.304267  36.445 -1852.522030 -1862.904794 -1873.573702 -1725.504795
117512  gdb_117513        CC[NH2+]C(C#C)C([O-])=O       2.14651    1.130600    0.779380   5.2098   75.02 -0.2541  0.0120  0.2661  1454.4402  0.145702 -439.077001 -439.067101 -439.066157 -439.112706  35.176 -1745.035386 -1754.820761 -1764.896673 -1624.307047
117513  gdb_117514                CCNC(C#N)C(C)=O       2.33290    1.043060    0.803490   2.7779   77.60 -0.2469 -0.0426  0.2043  1487.8421  0.156563 -419.230785 -419.220137 -419.219193 -419.267452  36.505 -1829.265291 -1839.469842 -1850.138750 -1702.403052
117514  gdb_117515                CCNC(C#N)C(N)=O       2.32367    1.067200    0.812160   3.0092   74.00 -0.2432 -0.0061  0.2370  1444.0595  0.146557 -435.302051 -435.291728 -435.290783 -435.338382  35.961 -1725.381176 -1734.900488 -1744.975772 -1604.685468
117515  gdb_117516                CCOC(C#C)C(C)=O       2.25954    1.094400    0.812140   3.2665   79.32 -0.2449 -0.0194  0.2255  1473.5212  0.153745 -422.997779 -422.986788 -422.985844 -423.035403  37.651 -1843.927039 -1853.916982 -1864.585890 -1718.025516
117516  gdb_117517                CCOC(C#C)C(N)=O       2.21117    1.133670    0.833600   3.5592   75.27 -0.2449  0.0182  0.2630  1413.5339  0.144156 -439.074630 -439.064069 -439.063125 -439.111415  36.985 -1743.547562 -1752.918154 -1762.994066 -1623.496932
117517  gdb_117518                CCOC(C#N)C(C)=O       2.29927    1.114510    0.799760   2.7099   74.35 -0.2681 -0.0362  0.2318  1451.3012  0.143336 -439.103270 -439.092676 -439.091731 -439.140312  35.701 -1761.519419 -1770.869304 -1780.944588 -1641.630060
117518  gdb_117519                CCOC(C#N)C(N)=N       2.19306    1.117220    0.871920   4.6101   75.20 -0.2536 -0.0022  0.2515  1397.6346  0.146196 -435.275402 -435.265203 -435.264259 -435.311449  35.789 -1708.658689 -1718.255811 -1728.331723 -1587.784768
117519  gdb_117520                CCOC(C#N)C(N)=O       2.24193    1.152280    0.821770   5.8027   70.33 -0.2670  0.0054  0.2723  1393.4067  0.133688 -455.180084 -455.169845 -455.168900 -455.216810  35.052 -1661.116724 -1669.800194 -1679.282482 -1547.406446
117520  gdb_117521        C[NH2+]CC(C#C)C([O-])=O       2.27671    1.163980    0.807010   6.2162   75.12 -0.2529  0.0215  0.2743  1403.3800  0.146080 -439.076384 -439.066702 -439.065758 -439.111416  34.754 -1744.648212 -1754.570385 -1764.646297 -1623.497560
117521  gdb_117522                CNCC(C#N)C(N)=O       2.41946    1.149350    0.811790   0.9095   73.47 -0.2342  0.0102  0.2443  1388.5052  0.147034 -435.300719 -435.290486 -435.289542 -435.337240  35.701 -1724.545334 -1734.121122 -1744.197034 -1603.968852
117522  gdb_117523        C[NH2+]CC(C#N)C([O-])=O       1.61449    0.545070    0.415130   4.4784   76.59 -0.2617 -0.0419  0.2198  2508.3216  0.128239 -455.162749 -455.153050 -455.152106 -455.198576  33.909 -1650.238856 -1659.261180 -1668.744096 -1535.964447
117523  gdb_117524                COCC(C#C)C(C)=O       2.35046    1.052270    0.779450   1.1813   78.76 -0.2458 -0.0218  0.2240  1495.8547  0.154269 -422.997743 -422.986796 -422.985852 -423.035306  37.431 -1843.904449 -1853.922002 -1864.590910 -1717.964647
117524  gdb_117525                COCC(C#C)C(N)=O       2.13906    1.157720    0.858650   2.3935   75.62 -0.2461  0.0174  0.2635  1391.0042  0.144415 -439.069686 -439.059078 -439.058134 -439.106870  36.844 -1740.445157 -1749.786256 -1759.862168 -1620.644904
117525  gdb_117526                COCC(C#N)C(C)=O       2.40541    1.060640    0.777320   2.4538   73.86 -0.2681 -0.0396  0.2285  1470.2770  0.143961 -439.104942 -439.094373 -439.093429 -439.142111  35.373 -1762.568615 -1771.934186 -1782.010098 -1642.758949
117526  gdb_117527                COCC(C#N)C(N)=O       2.34268    1.107130    0.782810   1.3041   70.55 -0.2653  0.0077  0.2730  1423.8688  0.134237 -455.178981 -455.168846 -455.167902 -455.215325  34.681 -1660.424582 -1669.173312 -1678.656228 -1546.474595
117527  gdb_117528                NC(=O)C(CCO)C#C       2.27483    1.059750    0.756840   3.5501   74.97 -0.2504  0.0188  0.2692  1463.1625  0.145121 -439.079113 -439.068700 -439.067756 -439.115589  37.186 -1746.360685 -1755.824148 -1765.900060 -1626.116155
117528  gdb_117529                NC(=O)C(CCO)C#N       2.26801    1.043350    0.748580   0.9126   69.92 -0.2683  0.0093  0.2776  1458.4760  0.134515 -455.186649 -455.176451 -455.175507 -455.223042  35.235 -1665.236321 -1673.945518 -1683.428434 -1551.317082
117529  gdb_117530        [NH3+]CCC(C#C)C([O-])=O       2.23583    1.272000    0.854910   6.8342   74.53 -0.2457  0.0278  0.2734  1327.0266  0.146681 -439.081376 -439.071856 -439.070911 -439.116189  34.791 -1747.780737 -1757.804566 -1767.879851 -1626.492660
117530  gdb_117531        [NH3+]CCC(C#N)C([O-])=O       1.93475    1.427200    1.106880   6.8980   68.99 -0.2620 -0.0016  0.2604  1169.1576  0.136531 -455.191445 -455.182318 -455.181373 -455.226051  32.508 -1668.245854 -1677.627114 -1687.109402 -1553.205257
117531  gdb_117532                 CC(C)C(CCO)C#C       2.10264    0.993540    0.707690   0.8873   88.24 -0.2564  0.0523  0.3087  1645.6973  0.202335 -388.259346 -388.247889 -388.246945 -388.296203  41.473 -2144.053298 -2157.305661 -2170.346553 -1991.184576
117532  gdb_117533                 CC(C)C(CCO)C#N       2.15306    0.991050    0.710610   2.9210   82.99 -0.2732  0.0341  0.3073  1619.7319  0.192130 -404.368927 -404.357811 -404.356867 -404.405705  39.366 -2064.212191 -2076.789354 -2089.237250 -1917.671269
117533  gdb_117534                 CC(O)C(CCO)C#C       2.19466    0.947080    0.782370   1.4324   80.90 -0.2591  0.0414  0.3005  1548.0427  0.179084 -424.188026 -424.176967 -424.176023 -424.224585  39.964 -1962.966124 -1974.690502 -1986.545402 -1823.025342
117534  gdb_117535                 CC(O)C(CCO)C#N       2.18198    0.999640    0.716980   3.6163   76.05 -0.2738  0.0379  0.3117  1561.8499  0.168360 -440.293013 -440.282066 -440.281122 -440.329601  38.289 -1880.242240 -1891.147719 -1902.409623 -1746.697029
117535  gdb_117536                 CCCC(C#C)C(C)C       2.09004    0.988910    0.707700   0.5309   95.57 -0.2575  0.0551  0.3127  1713.3694  0.225727 -352.339405 -352.327746 -352.326802 -352.376456  42.735 -2330.624274 -2345.527613 -2359.754497 -2164.762350
117536  gdb_117537                 CCCC(C#C)C(C)O       2.40458    0.907590    0.776190   1.2353   88.06 -0.2576  0.0444  0.3021  1628.9857  0.202379 -388.269278 -388.257978 -388.257034 -388.305791  41.266 -2150.285718 -2163.636599 -2176.677491 -1997.201132
117537  gdb_117538                 CCCC(C#N)C(C)C       2.14040    0.985810    0.710380   3.8627   90.26 -0.3075  0.0372  0.3448  1687.9268  0.215539 -368.449339 -368.438008 -368.437064 -368.486357  40.633 -2251.004677 -2265.224659 -2278.858547 -2091.499420
117538  gdb_117539                 CCCC(C#N)C(C)O       2.16786    0.994610    0.716880   4.7684   83.28 -0.2827  0.0412  0.3239  1629.6063  0.191813 -404.373319 -404.362173 -404.361229 -404.410085  39.535 -2066.968210 -2079.526548 -2091.974444 -1920.419758
117539  gdb_117540                 CCCC(C#N)N(C)C       2.15737    1.001520    0.812480   3.4520   87.04 -0.2332  0.0334  0.2665  1562.9102  0.203930 -384.478581 -384.467357 -384.466413 -384.515481  39.661 -2120.750124 -2134.148069 -2147.188961 -1967.548194
117540  gdb_117541                 CCNC(C#N)C(C)C       2.09104    1.058200    0.741740   3.0813   87.52 -0.2454  0.0325  0.2778  1613.9216  0.204098 -384.489470 -384.478223 -384.477278 -384.526288  40.074 -2127.583070 -2140.966582 -2154.006846 -1974.329684
117541  gdb_117542                 CCNC(C#N)C(C)N       2.09603    1.065580    0.746500   4.2510   84.14 -0.2439  0.0403  0.2842  1582.1836  0.193116 -400.531836 -400.520610 -400.519666 -400.568751  39.750 -2005.563945 -2018.071454 -2030.519350 -1858.748801
117542  gdb_117543                 CCNC(C#N)C(C)O       2.42850    0.975910    0.820960   2.2107   80.04 -0.2434  0.0272  0.2706  1522.5655  0.180801 -420.417549 -420.406690 -420.405746 -420.453866  38.597 -1946.118762 -1957.968015 -1969.822915 -1805.665933
117543  gdb_117544                 CCOC(C#C)C(C)C       2.03088    1.128720    0.765770   0.7200   89.10 -0.2601  0.0398  0.2999  1577.4721  0.201522 -388.260058 -388.248618 -388.247673 -388.296942  41.184 -2144.500085 -2157.763115 -2170.803380 -1991.648305
117544  gdb_117545                 CCOC(C#C)C(C)O       2.05912    1.127690    0.767010   1.8879   81.93 -0.2578  0.0381  0.2959  1528.5889  0.177777 -424.183296 -424.172027 -424.171083 -424.220164  40.090 -1959.998006 -1971.590607 -1983.445507 -1820.251124
117545  gdb_117546                 CCOC(C#N)C(C)C       2.06875    1.124600    0.768900   3.3178   83.92 -0.2815  0.0213  0.3028  1552.5906  0.191187 -404.367870 -404.356735 -404.355791 -404.404672  39.209 -2063.548914 -2076.114154 -2088.562050 -1917.023052
117546  gdb_117547                 CCOC(C#N)C(C)N       2.07255    1.133320    0.774370   4.4209   80.55 -0.2520  0.0299  0.2819  1520.9989  0.180208 -420.410237 -420.399128 -420.398184 -420.447082  38.912 -1941.530416 -1953.222791 -1965.077691 -1801.408912
117547  gdb_117548                 CCOC(C#N)C(C)O       2.09120    1.136500    0.775930   3.9849   76.89 -0.2828  0.0222  0.3051  1496.6204  0.167262 -440.290848 -440.279756 -440.278812 -440.327834  38.243 -1878.883683 -1889.698173 -1900.960077 -1745.588221
117548  gdb_117549                 CN(C)C(CCO)C#N       2.18973    1.003810    0.812010   4.4434   79.65 -0.2363  0.0306  0.2669  1495.6667  0.180524 -420.397905 -420.386909 -420.385965 -420.434536  38.389 -1933.791975 -1945.555259 -1957.410159 -1793.536184
117549  gdb_117550                 COCC(C#C)C(C)C       2.06817    1.043700    0.832080   1.0112   88.66 -0.2575  0.0546  0.3121  1538.5995  0.202021 -388.253962 -388.242547 -388.241603 -388.290829  40.904 -2140.674790 -2153.953508 -2166.994400 -1987.812343
117550  gdb_117551                 COCC(C#C)C(C)O       2.17429    1.048040    0.843120   1.2248   81.75 -0.2562  0.0447  0.3009  1484.8361  0.178694 -424.183147 -424.172110 -424.171166 -424.219502  39.482 -1959.904507 -1971.642691 -1983.497591 -1819.835713
117551  gdb_117552                 COCC(C#N)C(C)C       2.21651    1.045110    0.746660   4.5842   83.84 -0.2679  0.0385  0.3064  1582.8669  0.191696 -404.360393 -404.349288 -404.348343 -404.397336  38.854 -2058.857029 -2071.441094 -2083.888363 -1912.419646
117552  gdb_117553                 COCC(C#N)C(C)O       2.53446    0.961570    0.822800   3.3596   76.38 -0.2677  0.0297  0.2974  1498.1267  0.168163 -440.289398 -440.278591 -440.277647 -440.325951  37.509 -1877.973795 -1888.967125 -1900.229029 -1744.406622
117553  gdb_117554                 COCC(C#N)N(C)C       2.00906    1.293230    1.023800   3.4635   79.74 -0.2185  0.0273  0.2458  1307.3015  0.180017 -420.383764 -420.372765 -420.371820 -420.420525  37.956 -1924.918370 -1936.679772 -1948.534044 -1784.744155
117554  gdb_117555                 CCCC(C#C)C1CC1       1.89917    1.113340    0.736990   0.7391   92.22 -0.2557  0.0572  0.3130  1609.4459  0.203729 -351.114579 -351.104044 -351.103100 -351.150477  38.980 -2189.886556 -2203.718109 -2216.759001 -2036.672076
117555  gdb_117556                 CCCC(C#C)C1CO1       2.33737    1.016310    0.780340   1.6448   84.94 -0.2562  0.0508  0.3070  1538.5744  0.179871 -387.036095 -387.025805 -387.024861 -387.072179  37.095 -2004.303907 -2016.511467 -2028.366367 -1864.321081
117556  gdb_117557                 CCCC(C#C)N1CC1       2.06172    1.125850    0.762650   1.1840   89.37 -0.2360  0.0469  0.2829  1549.0965  0.191776 -367.147501 -367.137147 -367.136203 -367.183230  37.977 -2061.941236 -2074.997188 -2087.445084 -1914.998081
117557  gdb_117558                 CCCC(C#N)C1CC1       2.27090    0.964660    0.716130   3.9381   87.01 -0.2960  0.0362  0.3322  1644.6171  0.193458 -367.225867 -367.215633 -367.214688 -367.261900  36.868 -2111.116606 -2124.247859 -2136.695128 -1964.364214
117558  gdb_117559                 CCCC(C#N)C1CN1       2.82996    0.914090    0.761530   3.2011   82.96 -0.2554  0.0251  0.2806  1572.3795  0.182423 -383.265016 -383.255015 -383.254071 -383.300713  35.750 -1987.078785 -1999.467067 -2011.321967 -1846.492923
117559  gdb_117560                 CCCC(C#N)C1CO1       2.72862    0.946430    0.773510   3.9940   79.57 -0.2808  0.0306  0.3114  1534.8295  0.169542 -403.145880 -403.135952 -403.135008 -403.181637  35.011 -1924.590811 -1936.136349 -1947.398253 -1790.780164
117560  gdb_117561                 CCCC(C#N)N1CC1       2.07745    1.125120    0.764280   4.2867   84.12 -0.2556  0.0281  0.2837  1523.4261  0.181519 -383.255489 -383.245483 -383.244539 -383.291071  35.921 -1981.100506 -1993.485651 -2005.340551 -1840.442481
117561  gdb_117562                 CCNC(C#N)C1CC1       2.23805    1.029680    0.746920   3.2105   84.27 -0.2447  0.0329  0.2777  1573.2686  0.182122 -383.263038 -383.252894 -383.251949 -383.299071  36.266 -1985.837572 -1998.136121 -2009.990393 -1845.462553
117562  gdb_117563                 CCNC(C#N)C1CN1       1.85802    1.226170    0.821630   2.8956   80.26 -0.2531  0.0203  0.2734  1449.8377  0.171411 -399.303259 -399.293404 -399.292460 -399.338924  35.001 -1862.472440 -1874.063159 -1885.325063 -1728.243872
117563  gdb_117564                 CCNC(C#N)C1CO1       2.68576    1.008600    0.811340   3.2164   76.70 -0.2510  0.0263  0.2774  1462.4436  0.158338 -419.184309 -419.174528 -419.173584 -419.219884  34.353 -1800.101183 -1810.849784 -1821.518692 -1672.553703
117564  gdb_117565                 CCOC(C#C)C1CC1       2.15937    1.097040    0.770020   0.6934   85.97 -0.2590  0.0405  0.2994  1539.8302  0.179505 -387.033710 -387.023367 -387.022423 -387.069845  37.371 -2002.807298 -2014.981600 -2026.836500 -1862.856475
117565  gdb_117566                 CCOC(C#C)C1CN1       1.84602    1.330680    0.864720   2.3625   81.70 -0.2408  0.0289  0.2697  1400.3025  0.168831 -403.075203 -403.065127 -403.064183 -403.110943  36.127 -1880.240357 -1891.693024 -1902.954928 -1746.419043
117566  gdb_117567                 CCOC(C#C)C1CO1       2.23126    1.086510    0.770250   1.6585   78.64 -0.2650  0.0292  0.2942  1496.0816  0.155536 -422.953301 -422.943181 -422.942237 -422.989428  35.616 -1816.016694 -1826.553197 -1837.222105 -1689.175789
117567  gdb_117568                 CCOC(C#N)C1CC1       2.21681    1.087560    0.772420   3.3959   80.88 -0.2807  0.0216  0.3023  1516.3914  0.169212 -403.141292 -403.131286 -403.130342 -403.177242  35.372 -1921.711800 -1933.208392 -1944.470296 -1788.022262
117568  gdb_117569                 CCOC(C#N)C1CN1       1.87684    1.324300    0.868210   2.9260   76.66 -0.2571  0.0086  0.2657  1375.1874  0.158390 -419.181373 -419.171605 -419.170661 -419.217023  34.185 -1798.258816 -1809.015576 -1819.684484 -1670.758400
117569  gdb_117570                 CCOC(C#N)C1CO1       2.28974    1.079060    0.773430   4.3955   73.55 -0.2862  0.0091  0.2953  1471.9687  0.145125 -439.059179 -439.049369 -439.048425 -439.095218  33.679 -1733.851920 -1743.693771 -1753.769683 -1613.333169
117570  gdb_117571                 COCC(C#C)C1CC1       2.27956    1.027500    0.748260   1.4720   85.70 -0.2520  0.0565  0.3085  1567.0077  0.179838 -387.027829 -387.017488 -387.016544 -387.063846  37.179 -1999.116917 -2011.292474 -2023.147374 -1859.092049
117571  gdb_117572                 COCC(C#C)C1CN1       2.85486    0.965440    0.794040   1.0654   81.49 -0.2441  0.0458  0.2899  1495.9763  0.168890 -403.068833 -403.058727 -403.057783 -403.104533  36.004 -1876.243125 -1887.676966 -1898.938870 -1742.396710
117572  gdb_117573                 COCC(C#C)C1CO1       1.96067    1.184260    0.810940   1.5891   77.82 -0.2559  0.0484  0.3043  1443.1398  0.156107 -422.948032 -422.937985 -422.937040 -422.983899  35.320 -1812.710349 -1823.292660 -1833.960941 -1685.706292
117573  gdb_117574                 COCC(C#C)N1CC1       2.81841    0.999090    0.815140   0.9729   82.16 -0.2394  0.0416  0.2810  1470.8787  0.168156 -403.061089 -403.050959 -403.050015 -403.096791  36.127 -1871.383695 -1882.802476 -1894.064380 -1737.538536
117574  gdb_117575                 COCC(C#N)C1CC1       2.35826    1.019630    0.752040   4.6157   80.56 -0.2684  0.0379  0.3063  1541.2804  0.169653 -403.137044 -403.127051 -403.126107 -403.172967  35.077 -1919.046141 -1930.550891 -1941.812795 -1785.339661
117575  gdb_117576                 COCC(C#N)C1CN1       2.94442    0.966690    0.801520   3.5095   76.46 -0.2586  0.0272  0.2858  1467.5932  0.158519 -419.176362 -419.166560 -419.165616 -419.212054  34.008 -1795.114369 -1805.849793 -1816.518701 -1667.640308
117576  gdb_117577                 COCC(C#N)C1CO1       2.83301    1.001230    0.813600   4.2371   73.03 -0.2727  0.0322  0.3048  1432.2520  0.145723 -439.056835 -439.047142 -439.046198 -439.092509  33.233 -1732.381039 -1742.296309 -1752.372221 -1611.633247
117577  gdb_117578                 COCC(C#N)N1CC1       2.93711    1.068450    0.886800   2.2713   76.33 -0.2593  0.0192  0.2785  1357.8039  0.157775 -419.167096 -419.157160 -419.156216 -419.203119  34.287 -1789.299870 -1799.951208 -1810.620116 -1662.033515
117578  gdb_117579                 OCCC(C#C)C1CC1       2.22787    0.973010    0.713360   0.9359   84.93 -0.2565  0.0513  0.3078  1602.5957  0.180203 -387.036121 -387.025738 -387.024794 -387.072105  37.731 -2004.320222 -2016.469424 -2028.324324 -1864.274646
117579  gdb_117580                 OCCC(C#C)C1CN1       2.79224    0.913910    0.754460   2.8607   80.73 -0.2422  0.0403  0.2825  1532.6368  0.169285 -403.076668 -403.066541 -403.065597 -403.112305  36.530 -1881.159658 -1892.580322 -1903.842226 -1747.273710
117580  gdb_117581                 OCCC(C#C)C1CO1       2.69522    0.936500    0.762120   1.4587   77.13 -0.2561  0.0439  0.3000  1502.7378  0.156515 -422.957586 -422.947591 -422.946646 -422.993193  35.776 -1818.705570 -1829.320512 -1839.988792 -1691.538361
117581  gdb_117582                 OCCC(C#C)N1CC1       2.43297    1.003680    0.785270   2.1028   81.62 -0.2398  0.0389  0.2787  1485.2990  0.168597 -403.070085 -403.059954 -403.059010 -403.105772  36.670 -1877.028766 -1888.446920 -1899.708824 -1743.174194
117582  gdb_117583                 OCCC(C#N)C1CC1       2.28556    0.968140    0.716030   3.1146   79.75 -0.2738  0.0329  0.3067  1577.7154  0.169982 -403.145227 -403.135189 -403.134245 -403.181122  35.623 -1924.181047 -1935.657560 -1946.919464 -1790.456997
117583  gdb_117584                 OCCC(C#N)C1CN1       2.87222    0.905460    0.755960   1.8737   75.56 -0.2590  0.0194  0.2783  1512.1733  0.159018 -419.184268 -419.174494 -419.173550 -419.219812  34.500 -1800.075455 -1810.828449 -1821.497357 -1672.508523
117584  gdb_117585                 OCCC(C#N)C1CO1       2.76991    0.938560    0.768870   2.9997   72.18 -0.2761  0.0249  0.3009  1474.0194  0.146215 -439.065286 -439.055614 -439.054670 -439.100818  33.725 -1737.684118 -1747.612565 -1757.688477 -1616.847220
117585  gdb_117586                 OCCC(C#N)N1CC1       2.09801    1.118170    0.761690   3.6225   76.76 -0.2609  0.0226  0.2835  1462.6509  0.158159 -419.174867 -419.165101 -419.164157 -419.210297  34.638 -1794.176243 -1804.934257 -1815.603165 -1666.537775
117586  gdb_117587                CC(CCO)(C#C)C#C       2.08180    1.088000    0.910790   1.5840   83.38 -0.2609  0.0317  0.2926  1386.1019  0.154596 -385.810613 -385.799768 -385.798824 -385.846357  39.429 -1863.154542 -1873.236729 -1883.905637 -1736.329326
117587  gdb_117588                CC(CCO)(C#C)C#N       2.12046    1.087870    0.917410   3.2066   78.20 -0.2776  0.0118  0.2895  1359.5971  0.144286 -401.918044 -401.907527 -401.906583 -401.953690  37.340 -1781.964290 -1791.363120 -1801.439032 -1661.454952
117588  gdb_117589                CC(CCO)(C#N)C#N       2.12541    1.093830    0.920430   4.9104   73.07 -0.2900 -0.0108  0.2792  1333.1796  0.133866 -418.021803 -418.011602 -418.010658 -418.057329  35.366 -1698.469825 -1707.177768 -1716.660684 -1584.262560
117589  gdb_117590                CCCC(C)(C#C)C#C       2.06118    1.083840    0.909070   0.6733   90.76 -0.2598  0.0339  0.2937  1447.7816  0.178081 -349.891674 -349.880647 -349.879703 -349.927476  40.673 -2050.354282 -2062.099996 -2073.954896 -1910.450523
117590  gdb_117591                CCCC(C)(C#C)C#N       2.10131    1.082260    0.916000   3.7778   85.54 -0.2817  0.0143  0.2959  1421.2570  0.167821 -365.999428 -365.988739 -365.987794 -366.035113  38.568 -1969.366715 -1980.435347 -1991.696623 -1835.766912
117591  gdb_117592                CCCC(C)(C#N)C#N       2.10476    1.088080    0.918600   4.6643   80.37 -0.3317 -0.0080  0.3237  1395.0012  0.157446 -382.103715 -382.093351 -382.092407 -382.139244  36.587 -1886.203575 -1896.586967 -1907.255875 -1758.883254
117592  gdb_117593                CCCC(N)(C#C)C#N       2.12163    1.094410    0.919630   4.4684   82.06 -0.2672  0.0028  0.2701  1395.6065  0.156501 -382.038687 -382.028050 -382.027106 -382.074339  38.260 -1845.397920 -1855.610001 -1866.278909 -1718.154783
117593  gdb_117594                CCCC(C#N)(C#N)N       2.12589    1.100690    0.922050   5.4382   76.89 -0.2886 -0.0201  0.2685  1369.5636  0.146117 -398.141813 -398.131523 -398.130578 -398.177247  36.302 -1761.506242 -1771.046889 -1781.122173 -1640.503681
117594  gdb_117595                CCCC(C#C)(C#C)O       2.12719    1.104530    0.908420   1.4104   83.86 -0.2687  0.0097  0.2784  1404.0178  0.154041 -385.813742 -385.802891 -385.801947 -385.849474  39.518 -1865.118018 -1875.196440 -1885.865348 -1738.285271
117595  gdb_117596                CCCC(O)(C#C)C#N       2.17233    1.102470    0.914530   4.6029   78.81 -0.2927 -0.0121  0.2806  1378.2108  0.143279 -401.919662 -401.908830 -401.907885 -401.956230  37.680 -1782.979600 -1792.180764 -1802.256049 -1663.048825
117596  gdb_117597                CCCC(C#N)(C#N)O       2.17047    1.107700    0.918410   4.7308   73.66 -0.3270 -0.0338  0.2932  1352.2436  0.133155 -418.020971 -418.010776 -418.009832 -418.056393  35.566 -1697.947738 -1706.659445 -1716.142361 -1583.675211
117597  gdb_117598                CCNC(C)(C#C)C#N       2.08864    1.143370    0.955270   4.2751   82.56 -0.2451  0.0056  0.2507  1365.4415  0.156057 -382.033242 -382.022664 -382.021720 -382.068788  38.126 -1841.981133 -1852.230238 -1862.899146 -1714.671480
117598  gdb_117599                CCNC(C)(C#N)C#N       2.09484    1.150040    0.963760   4.2376   77.54 -0.2713 -0.0135  0.2578  1335.3591  0.145928 -398.139581 -398.129335 -398.128391 -398.175018  36.035 -1760.105642 -1769.673899 -1779.749811 -1639.104964
117599  gdb_117600                CCOC(C)(C#C)C#C       2.04973    1.195100    0.988190   1.2315   84.39 -0.2622  0.0148  0.2769  1342.2741  0.153608 -385.806465 -385.795665 -385.794720 -385.842313  39.193 -1860.551635 -1870.662060 -1881.330340 -1733.791679
117600  gdb_117601                CCOC(C)(C#C)C#N       2.08843    1.193260    0.996960   3.2094   79.27 -0.2819 -0.0047  0.2772  1315.6512  0.143221 -401.912585 -401.902105 -401.901161 -401.948241  37.198 -1778.538719 -1787.960766 -1798.036678 -1658.035655
117601  gdb_117602                CCOC(C)(C#N)C#N       2.08592    1.201360    0.998510   4.7537   74.09 -0.3049 -0.0277  0.2772  1291.6129  0.132753 -418.014769 -418.004596 -418.003652 -418.050306  35.283 -1694.055927 -1702.781440 -1712.264356 -1579.855564
117602  gdb_117603                CC(CNC)(C#N)C#N       2.24823    1.188650    1.027170   5.0929   77.08 -0.2507 -0.0062  0.2445  1266.0390  0.146293 -398.139009 -398.128747 -398.127803 -398.174335  35.988 -1759.746707 -1769.304924 -1779.380836 -1638.676375
117603  gdb_117604                CNCC(N)(C#C)C#N       2.19747    1.148990    0.945560   4.6354   79.18 -0.2464  0.0044  0.2507  1335.0782  0.145841 -398.077622 -398.067279 -398.066335 -398.112865  37.108 -1721.225812 -1730.733200 -1740.809112 -1600.103397
117604  gdb_117605                CNCC(C#N)(C#N)N       2.21397    1.140410    0.952140   4.6477   74.83 -0.2441 -0.0171  0.2270  1314.0416  0.135235 -414.180555 -414.170504 -414.169559 -414.215664  35.246 -1637.213024 -1646.014465 -1655.496754 -1522.383897
117605  gdb_117606                CNCC(O)(C#C)C#N       2.24343    1.165200    0.940540   4.3051   75.81 -0.2601 -0.0022  0.2580  1314.5871  0.133535 -417.960301 -417.950350 -417.949406 -417.995282  35.685 -1659.876767 -1668.741586 -1678.224502 -1545.327509
117606  gdb_117607                CNCC(C#N)(C#N)O       2.23621    1.174940    0.941380   5.8332   70.72 -0.2781 -0.0255  0.2526  1289.7178  0.123008 -434.062122 -434.052484 -434.051539 -434.097010  33.746 -1575.166189 -1583.338239 -1592.227531 -1466.935947
117607  gdb_117608                CC(COC)(C#C)C#C       2.13380    1.162920    0.961050   1.2688   84.18 -0.2589  0.0346  0.2935  1348.9351  0.154170 -385.804891 -385.794068 -385.793124 -385.840640  38.892 -1859.563936 -1869.659928 -1880.328836 -1732.741857
117608  gdb_117609                COCC(C)(C#C)C#N       2.26160    1.208570    1.041820   3.1081   78.64 -0.2649  0.0105  0.2754  1257.0165  0.143995 -401.911367 -401.900859 -401.899914 -401.947036  36.880 -1777.774413 -1787.178890 -1797.254174 -1657.279507
117609  gdb_117610                CC(COC)(C#N)C#N       2.26725    1.213650    1.044130   3.7089   73.52 -0.2848 -0.0118  0.2730  1232.2852  0.133507 -418.014808 -418.004583 -418.003639 -418.050446  34.964 -1694.080400 -1702.773282 -1712.256198 -1579.943415
117610  gdb_117611                COCC(N)(C#C)C#N       2.32161    1.224420    1.039090   4.0419   75.19 -0.2594  0.0007  0.2601  1231.3492  0.132983 -417.951662 -417.941301 -417.940356 -417.987224  36.380 -1654.455716 -1663.063257 -1672.545546 -1540.271041
117611  gdb_117612                COCC(C#N)(C#N)N       2.32743    1.227530    1.042640   4.6304   70.10 -0.2804 -0.0225  0.2578  1207.1313  0.122410 -434.053603 -434.043533 -434.042589 -434.089019  34.524 -1569.820440 -1577.721406 -1586.611326 -1461.921522
117612  gdb_117613                COCC(C#C)(C#C)O       2.21657    1.187310    0.960240   2.5689   77.09 -0.2640  0.0140  0.2780  1304.1660  0.130718 -421.727336 -421.716947 -421.716003 -421.762735  37.315 -1674.564242 -1683.154841 -1692.637757 -1560.637473
117613  gdb_117614                COCC(O)(C#C)C#N       2.27084    1.183810    0.968670   4.7391   72.10 -0.2891 -0.0062  0.2829  1277.3736  0.120390 -437.833380 -437.823347 -437.822403 -437.868637  35.222 -1592.503635 -1600.428447 -1609.318367 -1484.865134
117614  gdb_117615                COCC(C#N)(C#N)O       2.27280    1.191100    0.971210   5.7691   67.05 -0.3062 -0.0301  0.2761  1252.0330  0.109818 -453.934337 -453.924603 -453.923659 -453.969456  33.361 -1507.250890 -1514.474146 -1522.771070 -1405.903167
117615  gdb_117616                NC(CCO)(C#C)C#N       2.17796    1.085660    0.912840   3.6008   75.05 -0.2711 -0.0002  0.2708  1340.1545  0.133402 -417.961012 -417.950676 -417.949732 -417.996442  36.844 -1660.322926 -1668.946154 -1678.429070 -1546.055419
117616  gdb_117617              C(CO)C(C#N)(C#N)N       2.14958    1.095610    0.918700   3.9071   69.64 -0.2880 -0.0255  0.2625  1313.0458  0.122669 -434.059873 -434.049808 -434.048864 -434.095161  35.068 -1573.754921 -1581.659025 -1590.548945 -1465.775683
117617  gdb_117618                C#CC(CCO)(C#C)O       2.14866    1.109030    0.910230   0.2849   76.39 -0.2626  0.0069  0.2695  1342.0879  0.130563 -421.732997 -421.722326 -421.721382 -421.768692  38.280 -1678.116571 -1686.530211 -1696.013127 -1564.375544
117618  gdb_117619                OCCC(O)(C#C)C#N       2.19108    1.108180    0.916730   3.6893   71.38 -0.2751 -0.0149  0.2601  1316.1013  0.119923 -437.838360 -437.827852 -437.826908 -437.874230  36.400 -1595.628630 -1603.255375 -1612.145295 -1488.374792
117619  gdb_117620              C(CO)C(C#N)(C#N)O       2.30752    1.276110    1.056080   6.1548   66.01 -0.3143 -0.0217  0.2926  1163.4280  0.110762 -453.948233 -453.938891 -453.937947 -453.982632  33.233 -1515.970755 -1523.439995 -1531.736919 -1414.171225
117620  gdb_117621                 CC#CC(C)(C)CCO       2.55218    0.754440    0.674300   1.1814   91.57 -0.2412  0.0642  0.3055  1810.2104  0.201917 -388.268750 -388.256703 -388.255759 -388.307680  42.072 -2149.954393 -2162.836525 -2175.877417 -1998.386497
117621  gdb_117622                 CC#CC(C)(O)CCO       2.70047    0.755910    0.676280   0.5308   84.35 -0.2489  0.0435  0.2924  1766.5090  0.178118 -424.197384 -424.185576 -424.184632 -424.236107  40.952 -1968.838353 -1980.092727 -1991.947627 -1830.255500
117622  gdb_117623                 CCCC(C)(C)C#CC       2.50645    0.756750    0.675550   0.1199   98.91 -0.2389  0.0675  0.3065  1874.6893  0.225388 -352.349457 -352.337229 -352.336285 -352.388182  43.315 -2336.931995 -2351.478281 -2365.705165 -2172.120521
117623  gdb_117624                 CCCC(C)(O)C#CC       2.65543    0.757230    0.677200   1.6765   91.78 -0.2465  0.0453  0.2918  1831.9393  0.201505 -388.277861 -388.265825 -388.264881 -388.316828  42.225 -2155.671628 -2168.560662 -2181.601554 -2004.126949
117624  gdb_117625                 CCOC(C)(C)C#CC       2.49926    0.824040    0.725820   0.8722   92.35 -0.2387  0.0549  0.2936  1747.7695  0.200809 -388.267562 -388.255460 -388.254516 -388.307115  41.995 -2149.208912 -2162.056532 -2175.097424 -1998.031954
117625  gdb_117626                 CC#CC(C)(C)COC       2.79903    0.772360    0.705710   1.1247   92.35 -0.2427  0.0611  0.3037  1770.4250  0.201448 -388.266347 -388.254299 -388.253355 -388.305286  41.593 -2148.446489 -2161.327994 -2174.368886 -1996.884240
117626  gdb_117627                 COCC(C)(O)C#CC       1.88516    1.021240    0.784750   1.1185   84.66 -0.2470  0.0422  0.2892  1599.3595  0.177494 -424.190796 -424.178896 -424.177951 -424.229587  40.567 -1964.704324 -1975.900967 -1987.755239 -1826.164142
117627  gdb_117628               CC(=O)C(C)(C)CCO       2.67979    0.926070    0.827880   3.7378   82.10 -0.2379 -0.0092  0.2287  1518.4446  0.201628 -425.445087 -425.433511 -425.432567 -425.482298  41.497 -2123.931595 -2137.108656 -2150.149548 -1971.028987
117628  gdb_117629               CC(=O)C(C)(O)CCO       2.76897    1.058180    0.967930   3.4784   75.12 -0.2328 -0.0061  0.2266  1333.9944  0.178759 -461.384233 -461.373413 -461.372469 -461.420367  39.566 -1949.411929 -1961.285655 -1973.140555 -1808.948432
117629  gdb_117630       CC(C)(CC[NH3+])C([O-])=O       2.55625    0.983550    0.853200  18.4008   84.44 -0.1447 -0.0481  0.0966  1453.5995  0.192270 -441.432055 -441.421099 -441.420155 -441.469010  39.225 -1967.149726 -1979.826663 -1992.274559 -1820.463850
117630  gdb_117631               CC(C)(CCO)C(=O)N       2.45282    0.936360    0.888790   3.8892   78.59 -0.2392  0.0352  0.2744  1461.1393  0.191399 -441.518005 -441.506540 -441.505596 -441.555463  41.075 -2021.084125 -2033.441659 -2045.889556 -1874.713885
117631  gdb_117632       CC([NH3+])(CCO)C([O-])=O       2.63694    1.046600    0.979450   4.4107   70.68 -0.2417  0.0243  0.2661  1307.9294  0.170199 -477.456588 -477.446628 -477.445684 -477.491543  37.065 -1846.211172 -1857.735374 -1868.997278 -1711.385215
117632  gdb_117633       CC(O)(CC[NH3+])C([O-])=O       2.02841    1.416760    1.236240   3.6176   70.63 -0.2494  0.0190  0.2684  1158.6473  0.171036 -477.460939 -477.451260 -477.450316 -477.495378  36.338 -1848.941463 -1860.641996 -1871.903900 -1713.791712
117633  gdb_117634               CC(O)(CCO)C(N)=O       2.73345    1.064830    0.988800   2.9683   71.21 -0.2341  0.0378  0.2719  1296.5823  0.169072 -477.460549 -477.450140 -477.449196 -477.496118  38.653 -1848.696735 -1859.939186 -1871.201090 -1714.256069
117634  gdb_117635               CCCC(C)(C)C(=O)C       2.64150    0.925810    0.827740   2.5295   89.30 -0.2360 -0.0076  0.2284  1583.4032  0.225111 -389.525930 -389.514157 -389.513212 -389.563226  42.743 -2310.994538 -2325.825713 -2340.051970 -2145.030330
117635  gdb_117636               CCCC(C)(C)C(=O)N       2.65682    0.945560    0.834310   3.3174   85.60 -0.2386  0.0352  0.2738  1539.3660  0.214414 -405.598094 -405.586187 -405.585243 -405.637018  42.606 -2207.673926 -2221.531835 -2235.165723 -2049.108677
117636  gdb_117637       CCCC(C)([NH3+])C([O-])=O       2.63512    0.941790    0.864640   5.0742   78.06 -0.2450  0.0253  0.2703  1484.5601  0.192825 -441.532300 -441.521646 -441.520701 -441.568248  39.032 -2030.054366 -2042.920810 -2055.368079 -1882.736588
117637  gdb_117638               CCCC(C)(O)C(C)=O       2.61853    0.927320    0.862950   1.9021   82.34 -0.2320 -0.0128  0.2192  1529.0056  0.201233 -425.457526 -425.445969 -425.445024 -425.494661  41.634 -2131.737179 -2144.926163 -2157.966428 -1978.786881
117638  gdb_117639               CCCC(C)(O)C(N)=O       2.63493    0.943710    0.874140   2.5691   78.71 -0.2326  0.0334  0.2660  1484.8204  0.191710 -441.533304 -441.522246 -441.521301 -441.569442  40.684 -2030.684385 -2043.297316 -2055.744584 -1883.485834
117639  gdb_117640       CC[NH2+]C(C)(C)C([O-])=O       2.58341    1.032200    0.898870   5.0589   78.69 -0.2432  0.0240  0.2672  1423.0123  0.192611 -441.525813 -441.515271 -441.514326 -441.561318  38.757 -2025.983715 -2038.920441 -2051.367709 -1878.387951
117640  gdb_117641               CCOC(C)(C)C(=O)C       2.45829    1.082770    0.913360   2.6490   82.64 -0.2390 -0.0097  0.2293  1427.4795  0.200511 -425.451755 -425.440059 -425.439114 -425.490550  41.432 -2128.115825 -2141.217585 -2154.257850 -1976.207191
117641  gdb_117642               CCOC(C)(C)C(=O)N       2.58123    1.076390    0.920020   3.3284   79.13 -0.2382  0.0395  0.2777  1397.7879  0.190700 -441.527390 -441.516020 -441.515076 -441.565180  40.787 -2026.973297 -2039.390445 -2051.838341 -1880.811390
117642  gdb_117643       C[NH2+]CC(C)(C)C([O-])=O       2.72431    0.983300    0.868870  14.8345   82.44 -0.1661 -0.0138  0.1523  1444.5281  0.192271 -441.455378 -441.444443 -441.443499 -441.491722  39.252 -1981.785119 -1994.475233 -2006.923129 -1834.715834
117643  gdb_117644       C[NH2+]CC(C)(N)C([O-])=O       1.91792    1.428750    1.197930   4.9102   74.36 -0.2350  0.0264  0.2614  1199.0286  0.182399 -457.572307 -457.562113 -457.561169 -457.607375  37.697 -1906.554947 -1918.820866 -1930.675766 -1765.062335
117644  gdb_117645       C[NH2+]CC(C)(O)C([O-])=O       1.95068    1.429640    1.196590   4.2744   70.68 -0.2460  0.0183  0.2643  1181.8580  0.169956 -477.456139 -477.446175 -477.445230 -477.491097  36.548 -1845.929420 -1857.451113 -1868.712389 -1711.105346
117645  gdb_117646               CC(=O)C(C)(C)COC       2.79290    0.979750    0.876630   1.6228   82.81 -0.2392 -0.0100  0.2293  1473.5737  0.201240 -425.443496 -425.431915 -425.430971 -425.480430  41.018 -2122.933228 -2136.107152 -2149.148044 -1969.856800
117646  gdb_117647               CC(C)(COC)C(=O)N       2.80484    0.999420    0.886670   2.3948   79.13 -0.2417  0.0347  0.2764  1429.9182  0.190583 -441.516030 -441.504285 -441.503341 -441.554345  40.861 -2019.844794 -2032.026627 -2044.474523 -1874.012330
117647  gdb_117648       COCC(C)([NH3+])C([O-])=O       2.61821    0.987610    0.971240   4.6483   71.73 -0.2487  0.0195  0.2682  1363.5055  0.169327 -477.449291 -477.438981 -477.438037 -477.484797  37.055 -1841.632238 -1852.936813 -1864.198717 -1707.152040
117648  gdb_117649               COCC(C)(O)C(C)=O       2.71390    0.979010    0.938060   2.3578   76.01 -0.2402 -0.0126  0.2276  1412.1687  0.177780 -461.375590 -461.364395 -461.363451 -461.412500  39.586 -1943.988369 -1955.626778 -1967.481678 -1804.011819
117649  gdb_117650               COCC(C)(O)C(N)=O       2.71907    0.992090    0.958940   2.8672   72.31 -0.2391  0.0354  0.2745  1368.3047  0.168009 -477.451532 -477.440708 -477.439764 -477.487633  38.889 -1843.038486 -1854.020521 -1865.282425 -1708.931655
117650  gdb_117651                CC(C)C(C)(C)CCO       2.50054    0.901370    0.796000   1.2962   92.01 -0.2608  0.0734  0.3342  1628.2767  0.249234 -390.694547 -390.682498 -390.681553 -390.731465  44.961 -2416.460603 -2432.895691 -2448.307940 -2236.888235
117651  gdb_117652                CC(C)C(C)(O)CCO       2.63499    0.917280    0.804930   0.4118   85.03 -0.2572  0.0647  0.3219  1574.6005  0.225433 -426.628209 -426.616330 -426.615386 -426.665048  43.846 -2238.499678 -2253.263710 -2267.490594 -2071.992675
117652  gdb_117653                CC(O)C(C)(C)CCO       2.56475    0.899170    0.811000   2.6149   84.89 -0.2588  0.0674  0.3262  1575.4246  0.225652 -426.624344 -426.612545 -426.611601 -426.660818  43.787 -2236.074356 -2250.888588 -2265.115472 -2069.338312
117653  gdb_117654                CC(O)C(C)(O)CCO       2.78184    1.019290    0.914730   2.9390   77.80 -0.2476  0.0561  0.3037  1401.8476  0.202557 -462.562858 -462.551661 -462.550717 -462.598606  42.061 -2061.158105 -2074.572364 -2087.613256 -1907.081427
117654  gdb_117655                CCCC(C)(C)C(C)C       2.48162    0.884660    0.798920   0.0207   99.24 -0.2894  0.0749  0.3643  1701.6322  0.272484 -354.774676 -354.762381 -354.761436 -354.811931  46.267 -2603.075504 -2621.133958 -2637.732199 -2410.599669
117655  gdb_117656                CCCC(C)(C)C(C)O       2.52818    0.900300    0.810270   1.4141   92.15 -0.2579  0.0699  0.3278  1641.5366  0.249132 -390.704812 -390.692816 -390.691872 -390.741473  45.015 -2422.901983 -2439.370329 -2454.783205 -2243.168345
117656  gdb_117657                CCCC(C)(O)C(C)C       2.60205    0.913580    0.803430   1.2932   92.32 -0.2577  0.0651  0.3228  1643.5951  0.248805 -390.707931 -390.695825 -390.694881 -390.744963  45.131 -2424.859183 -2441.258504 -2456.671380 -2245.358351
117657  gdb_117658                CCCC(C)(O)C(C)O       2.70366    0.928250    0.821770   2.2590   85.47 -0.2533  0.0635  0.3168  1579.1880  0.225729 -426.640328 -426.628710 -426.627766 -426.676576  43.485 -2246.104460 -2261.032271 -2275.259155 -2079.226599
117658  gdb_117659                CCOC(C)(C)C(C)C       2.42659    1.001110    0.883910   0.9400   92.83 -0.2436  0.0774  0.3210  1554.8215  0.248272 -390.701945 -390.689866 -390.688922 -390.738995  44.885 -2421.102914 -2437.519177 -2452.932053 -2241.613378
117659  gdb_117660                CCOC(C)(C)C(C)O       2.47646    1.011640    0.882540   1.5442   85.55 -0.2481  0.0702  0.3183  1500.6563  0.224562 -426.630743 -426.618796 -426.617852 -426.667885  43.821 -2240.089786 -2254.811147 -2269.038031 -2073.772918
117660  gdb_117661                CC(C)C(C)(C)COC       2.59555    0.946810    0.841470   1.0123   92.87 -0.2510  0.0769  0.3279  1586.8085  0.248681 -390.692068 -390.679956 -390.679012 -390.729121  44.530 -2414.905008 -2431.300563 -2446.713439 -2235.417354
117661  gdb_117662                COCC(C)(C)C(C)O       2.65998    0.952520    0.853920   0.4666   85.69 -0.2480  0.0717  0.3197  1532.5752  0.225130 -426.622342 -426.610506 -426.609561 -426.658898  43.356 -2234.818083 -2249.609097 -2263.835354 -2068.133495
117662  gdb_117663                COCC(C)(O)C(C)C       2.74135    0.948810    0.857980   2.1631   85.87 -0.2541  0.0778  0.3319  1537.2609  0.225464 -426.626678 -426.615028 -426.614083 -426.663019  43.052 -2237.538962 -2252.446693 -2266.672950 -2070.719459
117663  gdb_117664                COCC(C)(O)C(C)O       2.31940    1.007530    0.980490   1.5634   78.86 -0.2555  0.0728  0.3283  1425.6708  0.201603 -462.554322 -462.542745 -462.541801 -462.590785  42.063 -2055.801688 -2068.977494 -2082.018386 -1902.173679
117664  gdb_117665                CC(C)(CCO)C1CC1       2.81709    0.873500    0.804650   1.3271   88.79 -0.2607  0.0785  0.3392  1583.2670  0.226808 -389.475148 -389.464042 -389.463098 -389.511652  41.343 -2279.128376 -2294.378099 -2308.604983 -2112.667181
117665  gdb_117666                CC(C)(CCO)C1CO1       2.78806    0.904610    0.822340   2.7207   81.75 -0.2618  0.0766  0.3384  1516.6461  0.203113 -425.399528 -425.388746 -425.387802 -425.435516  39.496 -2095.342912 -2109.018216 -2122.059108 -1941.672861
117666  gdb_117667                CC(C)(CCO)N1CC1       2.87812    0.906440    0.835690   2.1010   85.98 -0.2237  0.0775  0.3012  1522.3739  0.214708 -405.510598 -405.499630 -405.498686 -405.546900  40.540 -2152.769398 -2167.216538 -2180.850426 -1992.558821
117667  gdb_117668                CC(O)(CCO)C1CC1       3.10856    0.855350    0.809640   0.1664   81.78 -0.2555  0.0718  0.3272  1546.1377  0.203218 -425.405510 -425.394682 -425.393738 -425.441601  40.178 -2099.096671 -2112.743109 -2125.784001 -1945.491253
117668  gdb_117669                CC(O)(CCO)C1CN1       2.97143    1.025790    0.974370   4.3052   78.20 -0.2298  0.0500  0.2799  1344.3580  0.193286 -441.456498 -441.446431 -441.445486 -441.491427  38.163 -1982.487929 -1995.722721 -2008.169990 -1834.530719
117669  gdb_117670                CC(O)(CCO)C1CO1       3.03226    0.918270    0.833690   1.6966   74.67 -0.2597  0.0787  0.3384  1459.7096  0.179786 -461.334899 -461.324568 -461.323624 -461.370333  37.895 -1918.454400 -1930.634977 -1942.489878 -1777.551647
117670  gdb_117671                CCCC(C)(C)C1CC1       2.77573    0.873880    0.804930   0.0867   96.04 -0.2691  0.0811  0.3501  1649.1963  0.250234 -353.555418 -353.544107 -353.543162 -353.592060  42.599 -2465.831756 -2482.730573 -2498.142822 -2286.342219
117671  gdb_117672                CCCC(C)(C)C1CO1       2.73819    0.906890    0.822740   1.6598   89.03 -0.2604  0.0793  0.3398  1580.8899  0.226522 -389.480188 -389.469197 -389.468253 -389.516343  40.761 -2282.291021 -2297.612908 -2311.839792 -2115.610825
117672  gdb_117673                CCCC(C)(O)C1CC1       3.06136    0.855590    0.810070   1.2993   89.13 -0.2559  0.0733  0.3292  1612.9225  0.226621 -389.485532 -389.474489 -389.473545 -389.521748  41.443 -2285.644429 -2300.933686 -2315.160570 -2119.002512
117673  gdb_117674                CCCC(C)(O)C1CN1       2.96193    0.906010    0.827340   2.8755   85.54 -0.2340  0.0613  0.2953  1553.7970  0.215640 -405.530232 -405.519320 -405.518375 -405.566169  40.414 -2165.089910 -2179.572190 -2193.205451 -2004.650292
117674  gdb_117675                CCCC(C)(O)C1CO1       2.98163    0.919440    0.833740   1.4946   81.99 -0.2605  0.0814  0.3419  1524.7935  0.203231 -425.415190 -425.404669 -425.403724 -425.450694  39.148 -2105.170958 -2119.010042 -2132.050306 -1951.197192
117675  gdb_117676                CCOC(C)(C)C1CC1       2.73951    0.967900    0.878350   0.9374   89.70 -0.2433  0.0830  0.3262  1521.0923  0.225937 -389.478199 -389.467081 -389.466137 -389.515266  41.229 -2281.042906 -2296.285099 -2310.511983 -2114.934998
117676  gdb_117677                CCOC(C)(C)C1CN1       2.06977    1.222630    1.000600   2.6426   85.67 -0.2336  0.0785  0.3121  1380.0077  0.215147 -405.523963 -405.513045 -405.512101 -405.560367  40.079 -2161.156056 -2175.634571 -2189.268459 -2001.009484
117677  gdb_117678                CCOC(C)(C)C1CO1       2.12771    1.198210    0.993120   2.1272   82.33 -0.2504  0.0798  0.3302  1372.3708  0.202000 -425.402919 -425.392055 -425.391111 -425.439251  39.445 -2097.470795 -2111.094643 -2124.135535 -1944.016607
117678  gdb_117679                CC(C)(COC)C1CC1       2.93175    0.924220    0.853360   0.9794   89.61 -0.2509  0.0825  0.3334  1536.3573  0.226538 -389.472273 -389.461270 -389.460325 -389.508332  40.772 -2277.324287 -2292.638644 -2306.864901 -2110.583851
117679  gdb_117680                COCC(C)(C)C1CO1       2.94748    0.947990    0.870270   1.0858   82.56 -0.2548  0.0806  0.3354  1474.2255  0.202789 -425.396751 -425.386059 -425.385115 -425.432423  38.944 -2093.600320 -2107.332099 -2120.372991 -1939.731975
117680  gdb_117681                CC(C)(COC)N1CC1       3.05950    0.946020    0.884010   0.7865   86.69 -0.2255  0.0827  0.3082  1483.1296  0.214563 -405.507378 -405.496497 -405.495552 -405.543443  39.918 -2150.748819 -2165.250552 -2178.883813 -1990.389522
117681  gdb_117682                COCC(C)(O)C1CC1       2.00586    1.350660    1.026000   1.7988   81.38 -0.2429  0.0817  0.3246  1305.9850  0.202803 -425.397235 -425.386324 -425.385380 -425.433687  39.791 -2093.904034 -2107.498389 -2120.539281 -1940.525147
117682  gdb_117683                COCC(C)(O)C1CN1       3.13110    0.968040    0.884410   2.6180   79.04 -0.2367  0.0708  0.3076  1435.0054  0.192517 -441.448495 -441.438139 -441.437194 -441.483755  38.113 -1977.465974 -1990.519416 -2002.966685 -1829.716470
117683  gdb_117684                COCC(C)(O)C1CO1       2.55046    1.079540    0.947690   1.1430   75.36 -0.2594  0.0812  0.3406  1365.8936  0.179442 -461.330202 -461.319924 -461.318979 -461.365516  37.372 -1915.506991 -1927.720826 -1939.575098 -1774.528936
117684  gdb_117685                 CC(C)(CCO)CC#C       3.87458    0.732140    0.719360   1.4551   87.90 -0.2598  0.0483  0.3081  1670.2520  0.201702 -388.259265 -388.247848 -388.246904 -388.295665  41.935 -2144.002470 -2157.279933 -2170.320825 -1990.846976
117685  gdb_117686                 CC(C)(CCO)CC#N       3.87744    0.734600    0.722030   4.0574   82.61 -0.2741  0.0293  0.3034  1636.0334  0.191534 -404.368441 -404.357400 -404.356456 -404.404694  39.793 -2063.907221 -2076.531447 -2088.979344 -1917.036857
117686  gdb_117687                 CC(O)(CCO)CC#C       4.11772    0.744040    0.727840   0.7400   80.89 -0.2569  0.0419  0.2988  1619.6438  0.178108 -424.188050 -424.176876 -424.175932 -424.224196  40.754 -1962.981184 -1974.633399 -1986.488299 -1822.781241
117687  gdb_117688                 CC(O)(CCO)CC#N       4.12936    0.745890    0.729740   4.3403   75.78 -0.2737  0.0235  0.2972  1586.9292  0.167874 -440.296720 -440.285933 -440.284989 -440.332704  38.619 -1882.568416 -1893.574296 -1904.836200 -1748.644190
117688  gdb_117689                 CCCC(C)(C)CC#C       3.80611    0.732900    0.720760   0.6671   95.31 -0.2587  0.0513  0.3100  1738.8573  0.225154 -352.339531 -352.327921 -352.326976 -352.375980  43.196 -2330.703340 -2345.637427 -2359.863684 -2164.463656
117689  gdb_117690                 CCCC(C)(C)CC#N       3.81079    0.735170    0.723300   4.0791   89.98 -0.3099  0.0323  0.3422  1704.7308  0.215010 -368.448891 -368.437659 -368.436714 -368.485190  41.048 -2250.723553 -2265.005658 -2278.638919 -2090.767117
117690  gdb_117691                 CCCC(C)(O)CC#C       4.04081    0.744340    0.728790   1.4861   88.36 -0.2552  0.0442  0.2994  1688.9452  0.201516 -388.268100 -388.256711 -388.255766 -388.304388  42.023 -2149.546512 -2162.841545 -2175.881810 -1996.320737
117691  gdb_117692                 CCCC(C)(O)CC#N       4.05358    0.745760    0.730350   4.7934   83.19 -0.2823  0.0260  0.3083  1656.7435  0.191297 -404.376977 -404.365972 -404.365028 -404.413101  39.891 -2069.263638 -2081.910455 -2094.358351 -1922.312326
117692  gdb_117693                 CCOC(C)(C)CC#C       1.97265    1.153010    0.894080   1.4565   87.99 -0.2477  0.0544  0.3021  1462.2969  0.200897 -388.261349 -388.249921 -388.248977 -388.298031  41.834 -2145.310199 -2158.580759 -2171.621651 -1992.331662
117693  gdb_117694                 CCOC(C)(C)CC#N       1.96368    1.175610    0.905170   4.5474   83.00 -0.2624  0.0355  0.2979  1425.6726  0.190761 -404.371031 -404.359996 -404.359052 -404.407511  39.682 -2065.532470 -2078.160461 -2090.608357 -1918.804550
117694  gdb_117695                 CC(C)(CC#C)COC       4.02764    0.771310    0.763030   1.3633   88.70 -0.2549  0.0511  0.3060  1622.0235  0.201369 -388.255307 -388.243927 -388.242982 -388.291578  41.386 -2141.518790 -2154.819470 -2167.859735 -1988.282347
117695  gdb_117696                 CC(C)(CC#N)COC       4.03597    0.773570    0.765770   4.6401   83.49 -0.2675  0.0319  0.2994  1588.6126  0.191201 -404.364319 -404.353314 -404.352370 -404.400447  39.246 -2061.320629 -2073.967446 -2086.415342 -1914.371827
117696  gdb_117697                 COCC(C)(O)CC#C       4.32338    0.782790    0.771790   2.7092   81.73 -0.2540  0.0532  0.3072  1573.4668  0.178001 -424.184480 -424.173440 -424.172496 -424.220590  40.011 -1960.740977 -1972.477278 -1984.332178 -1820.518443
117697  gdb_117698                 COCC(C)(O)CC#N       4.34407    0.785330    0.774650   6.0404   76.59 -0.2768  0.0338  0.3106  1539.8976  0.167764 -440.293456 -440.282776 -440.281832 -440.329432  37.904 -1880.520226 -1891.593250 -1902.855154 -1746.590980
117698  gdb_117699                 CC(C)(CCO)CC=O       3.61304    0.718610    0.714980   2.7294   82.66 -0.2473 -0.0258  0.2215  1681.0383  0.201956 -425.433521 -425.422121 -425.421177 -425.470795  40.596 -2116.673826 -2129.961329 -2143.002221 -1963.810751
117699  gdb_117700                 CC(C)(CCO)NC=O       3.71636    0.774640    0.750990   3.2019   79.52 -0.2464  0.0310  0.2774  1590.4022  0.191702 -441.510527 -441.499478 -441.498533 -441.546609  39.910 -2016.391612 -2029.010191 -2041.457459 -1869.157921
117700  gdb_117701                 CC(C)(CCO)OC=O       2.23374    0.941370    0.792400   3.4645   76.09 -0.2666  0.0076  0.2742  1526.9205  0.178688 -461.385959 -461.374980 -461.374036 -461.422283  39.007 -1950.495010 -1962.268961 -1974.123861 -1810.150739
117701  gdb_117702                 CC(O)(CCO)CC=O       3.86123    0.705380    0.692220   3.1892   75.70 -0.2428 -0.0213  0.2215  1678.1696  0.178044 -461.365563 -461.354418 -461.353474 -461.402373  39.530 -1937.696336 -1949.366121 -1961.221021 -1797.657035
117702  gdb_117703                 CCCC(C)(C)CC=O       3.52669    0.717600    0.711630   2.6989   90.08 -0.2454 -0.0233  0.2220  1757.8586  0.225342 -389.514058 -389.502428 -389.501483 -389.551624  41.870 -2303.544751 -2318.465660 -2332.691916 -2137.749971
117703  gdb_117704                 CCCC(C)(C)NC=O       3.65367    0.775210    0.752270   3.7026   86.81 -0.2447  0.0327  0.2774  1659.4337  0.215175 -405.591014 -405.579764 -405.578820 -405.627188  41.163 -2203.231162 -2217.501344 -2231.135232 -2042.940263
117704  gdb_117705                 CCCC(C)(C)OC=O       2.20525    0.948650    0.796450   4.2017   83.61 -0.2668  0.0123  0.2791  1586.9786  0.202048 -425.466129 -425.454917 -425.453972 -425.502611  40.260 -2137.135639 -2150.541114 -2163.581379 -1983.775577
117705  gdb_117706                 CCCC(C)(O)CC=O       3.79195    0.706320    0.693640   3.2345   83.08 -0.2409 -0.0195  0.2214  1748.2101  0.201417 -425.445866 -425.434499 -425.433555 -425.482819  40.825 -2124.420424 -2137.728635 -2150.769527 -1971.355919
117706  gdb_117707                 CCOC(C)(C)CC=O       2.18037    0.996410    0.824310   3.3861   83.23 -0.2385 -0.0158  0.2227  1535.2791  0.200867 -425.439803 -425.428330 -425.427386 -425.477448  40.643 -2120.615837 -2133.857532 -2146.898424 -1967.985568
117707  gdb_117708                 CC(C)(CC=O)COC       3.69716    0.746910    0.736130   3.0926   83.64 -0.2475 -0.0222  0.2253  1660.5272  0.201377 -425.430710 -425.419264 -425.418319 -425.468252  40.154 -2114.909898 -2128.168536 -2141.208800 -1962.214995
117708  gdb_117709                 CC(C)(COC)NC=O       3.83531    0.819440    0.798550   4.5221   80.46 -0.2470  0.0314  0.2784  1542.7142  0.191117 -441.505098 -441.493959 -441.493015 -441.541416  39.513 -2012.984866 -2025.546969 -2037.994865 -1865.899267
117709  gdb_117710                 COCC(C)(C)OC=N       3.52030    0.794060    0.761880   2.8761   82.19 -0.2557  0.0289  0.2846  1615.3669  0.190448 -441.477286 -441.466090 -441.465145 -441.513915  39.485 -1995.532586 -2008.058920 -2020.506189 -1848.642142
117710  gdb_117711                 CC(C)(COC)OC=O       3.52778    0.789220    0.758000   3.9860   77.22 -0.2691  0.0110  0.2801  1592.4282  0.178233 -461.380451 -461.369445 -461.368501 -461.416788  38.498 -1947.038690 -1958.795699 -1970.650599 -1806.702577
117711  gdb_117712                 COCC(C)(O)CC=O       4.13564    0.740030    0.735880   4.2709   76.56 -0.2424 -0.0170  0.2255  1626.5976  0.177972 -461.363482 -461.352420 -461.351476 -461.400319  38.834 -1936.390490 -1948.112358 -1959.967258 -1796.368132
117712  gdb_117713                  CC(C)(CCO)CCO       3.11732    0.675310    0.640290   2.5975   85.61 -0.2602  0.0702  0.3304  1863.6808  0.225858 -426.618127 -426.606020 -426.605076 -426.656774  43.174 -2232.173132 -2246.794092 -2261.020976 -2066.800665
117713  gdb_117714                  CC(CCO)(CCO)O       3.40455    0.681750    0.648110   1.3938   78.48 -0.2567  0.0618  0.3185  1807.3354  0.202243 -462.550909 -462.539187 -462.538243 -462.588201  41.959 -2053.659999 -2066.744817 -2079.785709 -1900.552196
117714  gdb_117715                  CCCC(C)(C)CCC       3.03725    0.677890    0.643950   0.0720  100.20 -0.2899  0.0771  0.3670  2003.0799  0.272721 -354.778812 -354.766336 -354.765392 -354.817260  45.670 -2605.670882 -2623.615757 -2640.214625 -2413.943664
117715  gdb_117716                  CCCC(C)(C)CCO       3.07552    0.676770    0.642210   1.3593   92.90 -0.2605  0.0740  0.3345  1933.1630  0.249307 -390.698541 -390.686261 -390.685317 -390.736922  44.420 -2418.966874 -2435.257007 -2450.669884 -2240.312552
117716  gdb_117717                  CCCC(C)(C)COC       3.32680    0.701360    0.675700   0.9291   93.70 -0.2512  0.0781  0.3293  1885.8281  0.249064 -390.695861 -390.683750 -390.682805 -390.733260  43.834 -2417.285150 -2433.681332 -2449.093581 -2238.014614
117717  gdb_117718                  CCCC(C)(C)OCC       1.99957    0.945280    0.772740   1.0049   93.46 -0.2440  0.0809  0.3249  1718.3318  0.248385 -390.704461 -390.692220 -390.691275 -390.742693  44.362 -2422.681727 -2438.996334 -2454.408582 -2243.933906
117718  gdb_117719                  CCCC(C)(CCC)O       3.29988    0.684000    0.651220   1.1702   93.18 -0.2583  0.0644  0.3227  1948.5767  0.249012 -390.711068 -390.698920 -390.697976 -390.748596  44.514 -2426.827679 -2443.200644 -2458.613520 -2247.638092
117719  gdb_117720                  CCCC(C)(O)CCO       3.35140    0.682980    0.649760   0.2437   85.82 -0.2571  0.0633  0.3204  1877.7624  0.225625 -426.631071 -426.619136 -426.618192 -426.668479  43.240 -2240.295609 -2255.024500 -2269.251384 -2074.145658
117720  gdb_117721                  CCCC(C)(O)COC       3.63795    0.709590    0.685420   2.0574   86.75 -0.2551  0.0758  0.3308  1830.0177  0.225513 -426.628618 -426.616800 -426.615856 -426.665919  42.546 -2238.756329 -2253.558639 -2267.785523 -2072.539235
117721  gdb_117722                  CCOC(C)(C)CCO       2.02456    0.937880    0.768790   2.0559   85.87 -0.2458  0.0773  0.3231  1657.7638  0.225078 -426.624916 -426.612907 -426.611962 -426.662950  43.098 -2236.433291 -2251.115746 -2265.342003 -2070.676161
117722  gdb_117723                  CCOC(C)(C)COC       3.18399    0.771560    0.730830   0.0641   87.13 -0.2457  0.0823  0.3280  1746.1487  0.224403 -426.619371 -426.607258 -426.606314 -426.658167  42.656 -2232.953753 -2247.570948 -2261.797832 -2067.674785
117723  gdb_117724                  CC(C)(CCO)COC       3.37914    0.699890    0.673760   0.3679   86.41 -0.2521  0.0752  0.3273  1816.0363  0.225608 -426.615718 -426.603785 -426.602840 -426.653096  42.598 -2230.661463 -2245.391609 -2259.617866 -2064.492687
117724  gdb_117725                  CC(C)(COC)COC       3.61203    0.728710    0.710180   1.9137   87.24 -0.2492  0.0777  0.3269  1771.1383  0.224922 -426.611380 -426.599368 -426.598424 -426.648867  42.185 -2227.939329 -2242.619902 -2256.846786 -2061.838952
117725  gdb_117726                  COCC(C)(O)CCO       3.72430    0.702560    0.679770   2.9745   79.15 -0.2546  0.0720  0.3266  1766.1137  0.202260 -462.549000 -462.537434 -462.536490 -462.586079  41.251 -2052.462085 -2065.644794 -2078.685686 -1899.220622
117726  gdb_117727                  CC(COC)(COC)O       2.58343    0.877070    0.776810   1.6718   79.92 -0.2547  0.0795  0.3342  1621.9877  0.201772 -462.542852 -462.531296 -462.530352 -462.579871  40.767 -2048.604159 -2061.793144 -2074.834036 -1895.325046
117727  gdb_117728                CC(CCO)(C=O)C#C       2.21240    1.055730    0.938820   2.1187   78.40 -0.2560 -0.0367  0.2192  1360.8644  0.154873 -422.993562 -422.982858 -422.981913 -423.029467  38.134 -1841.280833 -1851.450872 -1862.119152 -1714.300622
117728  gdb_117729                CC(CCO)(C=O)C#N       2.10828    1.087170    0.882870   2.9462   73.22 -0.2765 -0.0505  0.2260  1367.5827  0.144261 -439.100396 -439.089855 -439.088911 -439.136616  36.192 -1759.715959 -1769.099101 -1779.175013 -1639.310787
117729  gdb_117730                CCCC(C)(C=O)C#C       2.18056    1.058790    0.940910   2.1666   85.88 -0.2501 -0.0312  0.2189  1419.3292  0.178110 -387.073409 -387.062415 -387.061471 -387.109573  39.479 -2027.718777 -2039.484571 -2051.339471 -1887.786153
117730  gdb_117731                CCCC(C)(C=O)C#N       2.23758    1.021010    0.923930   5.3153   80.26 -0.2719 -0.0422  0.2297  1421.3587  0.167563 -403.179362 -403.168589 -403.167645 -403.215890  37.474 -1945.601067 -1956.616360 -1967.878264 -1812.274230
117731  gdb_117732                CCCC(O)(C=O)C#C       2.23097    1.071010    0.943810   2.7441   78.88 -0.2547 -0.0400  0.2147  1378.4582  0.153967 -422.998159 -422.987242 -422.986298 -423.034440  38.498 -1844.165492 -1854.201871 -1864.870779 -1717.421224
117732  gdb_117733                CCCC(O)(C=O)C#N       1.99086    1.126170    0.957810   3.4187   73.18 -0.2791 -0.0600  0.2192  1354.2322  0.143498 -439.102318 -439.091710 -439.090766 -439.138740  36.460 -1760.922031 -1770.263130 -1780.339042 -1640.643616
117733  gdb_117734                CCNC(C)(C=O)C#N       2.05919    1.153620    0.922240   3.4578   77.70 -0.2538 -0.0499  0.2039  1370.7019  0.156110 -419.217062 -419.206389 -419.205445 -419.253652  36.963 -1820.653985 -1830.842849 -1841.511757 -1693.743427
117734  gdb_117735                CCOC(C)(C=O)C#C       2.07566    1.188350    0.958710   1.4969   79.58 -0.2456 -0.0404  0.2052  1344.9499  0.153495 -422.989203 -422.978344 -422.977400 -423.025648  38.130 -1838.545522 -1848.618296 -1859.287204 -1711.904165
117735  gdb_117736                CCOC(C)(C=O)C#N       2.24554    1.133620    0.946520   3.6482   73.80 -0.2785 -0.0576  0.2209  1334.9740  0.143096 -439.096937 -439.086354 -439.085409 -439.133383  36.189 -1757.545405 -1766.902192 -1776.977476 -1637.282050
117736  gdb_117737                CNCC(O)(C=O)C#N       2.28084    1.117790    0.967900   5.3228   70.55 -0.2681 -0.0510  0.2171  1304.4404  0.133381 -455.142613 -455.132600 -455.131656 -455.178306  34.622 -1637.603335 -1646.428621 -1655.911537 -1523.244840
117737  gdb_117738                COCC(C)(C=O)C#C       2.32767    1.076370    0.945730   3.2527   78.87 -0.2459 -0.0228  0.2231  1361.7442  0.154067 -422.985863 -422.974958 -422.974014 -423.022496  37.777 -1836.449642 -1846.493551 -1857.162459 -1709.926257
117738  gdb_117739                COCC(C)(C=O)C#N       2.03172    1.285690    1.046800   1.7816   73.06 -0.2632 -0.0537  0.2095  1242.7741  0.143801 -439.091611 -439.081004 -439.080060 -439.128366  35.802 -1754.203292 -1763.545019 -1773.620931 -1634.133837
117739  gdb_117740                COCC(O)(C=O)C#C       2.34565    1.151400    0.999330   2.2227   72.31 -0.2458 -0.0362  0.2097  1275.6827  0.130786 -458.912095 -458.901711 -458.900767 -458.948016  36.136 -1653.826325 -1662.419433 -1671.902349 -1539.971092
117740  gdb_117741                COCC(O)(C=O)C#N       2.07318    1.217220    1.005700   4.0846   66.60 -0.2821 -0.0619  0.2202  1257.3951  0.120223 -475.015789 -475.005656 -475.004712 -475.051708  34.275 -1570.291072 -1578.152505 -1587.042425 -1462.811958
117741  gdb_117742                OCCC(O)(C=O)C#C       2.26423    1.067540    0.942090   2.5746   71.54 -0.2599 -0.0455  0.2145  1319.6371  0.130718 -458.918095 -458.907474 -458.906530 -458.954111  37.148 -1657.591379 -1666.035767 -1675.518683 -1543.795759
117742  gdb_117743                OCCC(O)(C=O)C#N       2.14334    1.274040    1.070940   4.5841   65.62 -0.2758 -0.0566  0.2192  1182.5608  0.121345 -475.029009 -475.019383 -475.018438 -475.063977  33.984 -1578.586741 -1586.766321 -1595.655613 -1470.510866
117743  gdb_117744                CC(CCO)(C=O)C=O       2.40088    1.237620    1.041920   1.9574   73.23 -0.2531 -0.0535  0.1996  1217.4954  0.155378 -460.177319 -460.166987 -460.166043 -460.212864  36.430 -1819.914152 -1830.316996 -1840.985904 -1692.452014
117744  gdb_117745                CCCC(C)(C=O)C=O       2.00565    1.061820    0.937880   3.6045   79.52 -0.2516 -0.0392  0.2124  1429.0978  0.178014 -424.250190 -424.239161 -424.238217 -424.287161  38.251 -2001.974593 -2013.717797 -2025.572697 -1862.292345
117745  gdb_117746                CCCC(C=O)(C=O)O       2.20028    1.088680    0.900240   1.0499   73.86 -0.2602 -0.0664  0.1938  1387.5275  0.154827 -460.184996 -460.174602 -460.173658 -460.220960  36.489 -1824.731539 -1835.095477 -1845.764385 -1697.532327
117746  gdb_117747                CCNC(C)(C=O)C=O       2.40160    1.064640    0.925690   1.9070   76.92 -0.2324 -0.0580  0.1744  1379.7133  0.166817 -440.292502 -440.281702 -440.280758 -440.328923  37.613 -1879.921583 -1890.919305 -1902.181209 -1746.271578
117747  gdb_117748                CCOC(C)(C=O)C=O       2.39977    1.108790    0.965990   2.3602   73.60 -0.2470 -0.0598  0.1872  1330.2089  0.153788 -460.171201 -460.160523 -460.159579 -460.207441  36.895 -1816.075052 -1826.260778 -1836.929686 -1689.049033
117748  gdb_117749                CC(COC)(C=O)C=O       1.94827    1.229950    0.953400   2.1193   73.97 -0.2572 -0.0612  0.1960  1330.2764  0.154249 -460.167834 -460.157043 -460.156099 -460.204663  36.456 -1813.962229 -1824.077047 -1834.745955 -1687.305813
117749  gdb_117750                COCC(C=O)(C=O)O       2.07711    1.225870    1.046390   2.3675   66.81 -0.2541 -0.0571  0.1970  1246.7613  0.130728 -496.093834 -496.083525 -496.082581 -496.130179  34.836 -1631.193330 -1639.832874 -1649.315790 -1517.348137
117750  gdb_117751              C(CO)C(C=O)(C=O)O       2.23734    1.231520    1.090450   3.3823   65.64 -0.2482 -0.0625  0.1857  1186.6606  0.131781 -496.104231 -496.094309 -496.093365 -496.139756  34.830 -1637.717541 -1646.599931 -1656.082847 -1523.357791
117751  gdb_117752                 CC(CO)(CCO)C#C       2.10880    1.009170    0.925060   1.6188   80.57 -0.2592  0.0434  0.3026  1421.6567  0.179199 -424.182595 -424.171550 -424.170606 -424.218781  40.257 -1959.558122 -1971.291286 -1983.146186 -1819.383279
117752  gdb_117753                 CC(CO)(CCO)C#N       2.51265    0.952680    0.842420   2.6484   75.29 -0.2769  0.0294  0.3064  1447.5219  0.168596 -440.292171 -440.281352 -440.280408 -440.328167  38.361 -1879.713877 -1890.699677 -1901.961581 -1745.797181
117753  gdb_117754                 CCC(C)(CCO)C#C       2.00940    1.026220    0.922020   1.7994   87.74 -0.2592  0.0581  0.3173  1465.7279  0.202131 -388.256547 -388.245106 -388.244162 -388.292937  41.924 -2142.296901 -2155.559303 -2168.600195 -1989.135132
117754  gdb_117755                 CCC(C)(CCO)C#N       2.44479    0.951400    0.839690   3.1386   82.42 -0.2723  0.0408  0.3130  1506.5356  0.191767 -404.367968 -404.356729 -404.355785 -404.404540  39.908 -2063.610410 -2076.110389 -2088.558285 -1916.940221
117755  gdb_117756                 CCC(C)(COC)C#C       2.07418    1.102900    0.972470   0.9443   88.53 -0.2579  0.0542  0.3121  1421.6587  0.201720 -388.253987 -388.242518 -388.241574 -388.290459  41.425 -2140.690478 -2153.935310 -2166.976202 -1987.580164
117756  gdb_117757                 CCC(C)(COC)C#N       2.50624    1.017180    0.887540   4.4508   83.34 -0.2686  0.0434  0.3120  1464.4597  0.191335 -404.362117 -404.350925 -404.349981 -404.398581  39.377 -2059.938855 -2072.468327 -2084.916223 -1913.200895
117757  gdb_117758                 CCC(N)(CCO)C#N       2.50776    0.962970    0.841490   3.4712   79.02 -0.2573  0.0298  0.2871  1479.3476  0.180680 -420.411792 -420.400710 -420.399766 -420.448024  39.530 -1942.506193 -1954.215511 -1966.070411 -1802.000025
117758  gdb_117759                 CCC(N)(COC)C#N       2.56897    1.031110    0.891170   5.1657   79.89 -0.2584  0.0385  0.2969  1436.0297  0.180465 -420.405683 -420.394679 -420.393735 -420.441828  38.868 -1938.672740 -1950.431004 -1962.285904 -1798.111979
117759  gdb_117760                 CCC(O)(CCO)C#C       2.31840    0.991310    0.827270   0.3627   80.92 -0.2622  0.0358  0.2980  1487.8201  0.178291 -424.185547 -424.174269 -424.173325 -424.221825  40.813 -1961.410529 -1972.997483 -1984.852383 -1821.293417
117760  gdb_117761                 CCC(O)(CCO)C#N       2.55312    0.974050    0.843340   3.6695   75.46 -0.2723  0.0193  0.2916  1456.2031  0.167696 -440.292116 -440.281112 -440.280168 -440.328269  38.863 -1879.679364 -1890.549075 -1901.810979 -1745.861187
117761  gdb_117762                 CCC(O)(COC)C#C       2.12391    1.086500    0.965310   0.4288   81.36 -0.2566  0.0329  0.2896  1408.5963  0.177734 -424.178913 -424.167555 -424.166611 -424.215369  40.385 -1957.247634 -1968.784387 -1980.639287 -1817.242219
117762  gdb_117763                 CCC(O)(COC)C#N       2.60629    1.047630    0.892350   4.5090   76.40 -0.2827  0.0293  0.3120  1413.0382  0.167996 -440.289792 -440.279059 -440.278114 -440.325746  37.842 -1878.221033 -1889.260799 -1900.522076 -1744.277982
117763  gdb_117764                 CCCC(C)(CC)C#C       1.98890    1.023590    0.919720   0.6494   95.00 -0.2565  0.0608  0.3173  1527.8859  0.225601 -352.337298 -352.325667 -352.324723 -352.373774  43.173 -2329.302113 -2344.223022 -2358.449906 -2163.079371
117764  gdb_117765                 CCCC(C)(CC)C#N       2.42139    0.949270    0.839650   3.8102   89.69 -0.3073  0.0438  0.3511  1571.5290  0.215266 -368.448656 -368.437242 -368.436298 -368.485290  41.131 -2250.576089 -2264.743987 -2278.377875 -2090.829868
117765  gdb_117766                 CCCC(C)(CO)C#C       2.08309    1.013010    0.930240   1.2516   88.06 -0.2582  0.0478  0.3060  1479.6891  0.202561 -388.262581 -388.251300 -388.250355 -388.298821  41.561 -2146.083290 -2159.446094 -2172.486359 -1992.827394
117766  gdb_117767                 CCCC(C)(CO)C#N       2.48689    0.951070    0.841670   3.1945   82.46 -0.2816  0.0319  0.3134  1513.0563  0.192083 -404.372857 -404.361845 -404.360901 -404.408969  39.600 -2066.678301 -2079.320725 -2091.768621 -1919.719458
117767  gdb_117768                 CCCC(C)(NC)C#N       2.42323    0.977650    0.859240   4.2191   86.55 -0.2372  0.0352  0.2725  1526.8659  0.203716 -384.482470 -384.471161 -384.470217 -384.518941  40.630 -2123.190507 -2136.535113 -2149.576005 -1969.719376
117768  gdb_117769                 CCCC(C)(OC)C#C       2.16415    1.030940    0.953430   0.8928   88.21 -0.2559  0.0414  0.2973  1458.5837  0.201413 -388.254060 -388.242602 -388.241658 -388.290454  41.658 -2140.736286 -2153.988021 -2167.028913 -1987.577027
117769  gdb_117770                 CCCC(C)(OC)C#N       2.30464    1.008670    0.873480   3.4145   83.40 -0.2788  0.0243  0.3032  1490.6301  0.191063 -404.362156 -404.350976 -404.350032 -404.398528  39.693 -2059.963327 -2072.500330 -2084.948226 -1913.167637
117770  gdb_117771                 CCCC(N)(CC)C#N       2.48225    0.961590    0.839890   4.2199   86.38 -0.2582  0.0326  0.2909  1545.3167  0.204090 -384.492025 -384.480749 -384.479804 -384.528335  40.787 -2129.186355 -2142.551669 -2155.591934 -1975.614195
117771  gdb_117772                 CCCC(N)(CN)C#N       2.49970    0.959780    0.840680   3.9959   82.74 -0.2413  0.0278  0.2691  1514.3328  0.193721 -400.537049 -400.525999 -400.525055 -400.573126  40.048 -2008.835149 -2021.453100 -2033.900996 -1861.494153
117772  gdb_117773                 CCCC(N)(CO)C#N       2.55571    0.964150    0.842360   3.5405   79.10 -0.2576  0.0290  0.2866  1486.2599  0.181133 -420.416560 -420.405726 -420.404782 -420.452479  39.070 -1945.498156 -1957.363096 -1969.217996 -1804.795578
117773  gdb_117774                 CCCC(O)(CC)C#C       2.45736    0.972890    0.835210   1.1915   87.93 -0.2620  0.0369  0.2989  1548.8339  0.201660 -388.267433 -388.255894 -388.254950 -388.303906  42.107 -2149.127964 -2162.328871 -2175.369763 -1996.018278
117774  gdb_117775                 CCCC(O)(CC)C#N       2.52747    0.971640    0.842250   4.6351   82.77 -0.2881  0.0230  0.3111  1522.1984  0.191109 -404.372602 -404.361388 -404.360444 -404.408879  40.127 -2066.518286 -2079.033953 -2091.481849 -1919.662983
117775  gdb_117776                 CCCC(O)(CN)C#N       2.56452    0.984090    0.843300   4.1501   79.35 -0.2708  0.0319  0.3027  1486.0283  0.181528 -420.422905 -420.412268 -420.411324 -420.458634  38.578 -1949.479700 -1961.468260 -1973.323160 -1808.657896
117776  gdb_117777                 CCCC(O)(CO)C#C       2.13924    1.028780    0.927860   2.0023   80.98 -0.2625  0.0247  0.2871  1437.1458  0.178529 -424.188802 -424.177642 -424.176698 -424.225127  40.545 -1963.453071 -1975.114070 -1986.968970 -1823.365451
117777  gdb_117778                 CCCC(O)(CO)C#N       2.59051    0.978680    0.842610   2.6815   75.65 -0.2895  0.0211  0.3106  1464.3780  0.168754 -440.300483 -440.289964 -440.289020 -440.336186  37.876 -1884.929732 -1896.103785 -1907.365689 -1750.829176
117778  gdb_117779                 CCNC(C)(CC)C#N       2.40388    0.998210    0.879420   4.1987   86.80 -0.2367  0.0361  0.2728  1507.5345  0.203692 -384.485530 -384.474284 -384.473340 -384.521804  40.653 -2125.110684 -2138.494824 -2151.535716 -1971.515934
117779  gdb_117780                 CCNC(C)(CN)C#N       1.90252    1.110280    1.026250   3.8242   83.15 -0.2425  0.0313  0.2737  1399.8025  0.193175 -400.531649 -400.520588 -400.519644 -400.567837  39.947 -2005.446600 -2018.057649 -2030.505545 -1858.175258
117780  gdb_117781                 CCNC(C)(CO)C#N       2.46897    1.000890    0.881970   3.4450   79.47 -0.2431  0.0239  0.2671  1449.8597  0.180432 -420.409148 -420.398224 -420.397280 -420.445178  39.168 -1940.847059 -1952.655523 -1964.510423 -1800.214134
117781  gdb_117782                 CCOC(C)(CC)C#C       1.99227    1.125690    1.011760   1.3293   88.37 -0.2492  0.0473  0.2965  1412.9977  0.201069 -388.256055 -388.244569 -388.243625 -388.292707  41.820 -2141.988166 -2155.222331 -2168.263223 -1988.990804
117782  gdb_117783                 CCOC(C)(CC)C#N       1.85521    1.175860    1.069730   3.2346   83.16 -0.2765  0.0254  0.3019  1373.0938  0.190858 -404.369211 -404.358045 -404.357101 -404.405552  39.789 -2064.390403 -2076.936191 -2089.384087 -1917.575260
117783  gdb_117784                 CCOC(C)(CN)C#N       1.87726    1.174260    1.076370   3.1347   79.60 -0.2455  0.0210  0.2665  1344.7684  0.180335 -420.413612 -420.402636 -420.401692 -420.449758  39.151 -1943.648259 -1955.424093 -1967.278993 -1803.088126
117784  gdb_117785                 CCOC(C)(CO)C#C       2.05748    1.135150    1.030520   2.3719   81.38 -0.2531  0.0401  0.2933  1355.2228  0.178089 -424.178700 -424.167699 -424.166755 -424.214707  40.087 -1957.113975 -1968.874748 -1980.729648 -1816.826808
117785  gdb_117786                 CCOC(C)(CO)C#N       2.43631    1.046650    0.917580   2.6335   76.08 -0.2817  0.0135  0.2952  1397.4174  0.167647 -440.290970 -440.280158 -440.279214 -440.326982  38.299 -1878.960239 -1889.950431 -1901.212335 -1745.053583
117786  gdb_117787                 CNC(C)(CCO)C#N       2.45374    0.972030    0.855420   3.4150   79.10 -0.2417  0.0300  0.2717  1466.7124  0.180388 -420.401961 -420.390910 -420.389966 -420.438178  39.346 -1936.337152 -1948.065922 -1959.920823 -1795.821571
117787  gdb_117788                 CNC(C)(COC)C#N       2.47041    1.132950    0.969650   3.3963   79.39 -0.2404  0.0282  0.2686  1348.6024  0.179909 -420.393791 -420.382632 -420.381687 -420.430351  38.951 -1931.210403 -1942.871403 -1954.725676 -1790.910058
117788  gdb_117789                 CNCC(C)(NC)C#N       2.21901    1.053270    0.898130   4.7158   83.95 -0.2269  0.0359  0.2628  1455.3206  0.192976 -400.519850 -400.508805 -400.507861 -400.555913  39.591 -1998.042622 -2010.663710 -2023.111606 -1850.692841
117789  gdb_117790                 CNCC(C)(OC)C#N       2.47699    1.045390    0.899600   2.7300   80.23 -0.2338  0.0191  0.2529  1431.4318  0.179999 -420.398930 -420.387909 -420.386965 -420.435054  38.791 -1934.435172 -1946.182768 -1958.037668 -1793.861233
117790  gdb_117791                 CNCC(N)(CN)C#N       2.56221    1.006500    0.867560   3.9591   79.81 -0.2406  0.0302  0.2708  1449.8457  0.182930 -416.574352 -416.563533 -416.562588 -416.610094  38.990 -1883.638946 -1895.512671 -1907.366944 -1742.465109
117791  gdb_117792                 CNCC(N)(CO)C#N       2.52947    1.008770    0.864240   3.8138   76.23 -0.2405  0.0277  0.2683  1431.4376  0.169665 -436.450742 -436.439839 -436.438895 -436.486939  38.613 -1818.343497 -1829.275959 -1840.537863 -1684.192740
117792  gdb_117793                 CNCC(O)(CO)C#N       2.56764    1.042820    0.876360   5.0254   72.81 -0.2598  0.0259  0.2857  1392.7608  0.157981 -456.337165 -456.326904 -456.325960 -456.372538  36.702 -1759.343846 -1769.790616 -1780.459524 -1631.413586
117793  gdb_117794                 COC(C)(CCO)C#C       2.18809    1.033770    0.955860   0.6400   80.91 -0.2576  0.0394  0.2969  1396.7670  0.177975 -424.173502 -424.162246 -424.161302 -424.209809  40.397 -1953.852183 -1965.452942 -1977.307842 -1813.753269
117794  gdb_117795                 COC(C)(CCO)C#N       2.14550    1.056430    0.963820   2.6022   75.82 -0.2676  0.0204  0.2880  1379.4352  0.167527 -440.283133 -440.272131 -440.271187 -440.319390  38.468 -1874.042451 -1884.913417 -1896.175321 -1740.289535
117795  gdb_117796                 COCC(C)(CO)C#C       2.16556    1.121300    1.002240   2.3428   81.38 -0.2493  0.0512  0.3005  1352.8759  0.178920 -424.176040 -424.165046 -424.164102 -424.211949  39.688 -1955.444801 -1967.209967 -1979.064867 -1815.096138
117796  gdb_117797                 COCC(C)(CO)C#N       2.57628    1.017570    0.890140   3.9576   76.16 -0.2736  0.0327  0.3063  1407.6456  0.168113 -440.285032 -440.274209 -440.273265 -440.321132  37.847 -1875.234090 -1886.217380 -1897.479284 -1741.382656
117797  gdb_117798                 COCC(C)(OC)C#C       2.23295    1.110800    1.008440   1.9802   81.82 -0.2566  0.0393  0.2959  1357.3002  0.177571 -424.166744 -424.155535 -424.154591 -424.202976  39.804 -1949.611477 -1961.241729 -1973.096629 -1809.465500
117798  gdb_117799                 COCC(C)(OC)C#N       2.46987    1.157080    0.986670   2.3832   75.98 -0.2641  0.0172  0.2813  1316.7797  0.167218 -440.273310 -440.262293 -440.261348 -440.309795  38.008 -1867.878430 -1878.739983 -1890.001260 -1734.268586
117799  gdb_117800                 COCC(N)(CN)C#N       2.54849    1.118320    0.946410   3.3255   75.58 -0.2435  0.0277  0.2711  1333.0027  0.170038 -436.448251 -436.437399 -436.436455 -436.484370  38.283 -1816.780372 -1827.744837 -1839.006741 -1682.580670
117800  gdb_117801                 COCC(N)(CO)C#N       2.59689    1.030630    0.890200   4.9982   72.73 -0.2583  0.0298  0.2881  1385.0827  0.156754 -456.325396 -456.314495 -456.313550 -456.361852  37.670 -1751.958692 -1762.003856 -1772.672137 -1624.708025
117801  gdb_117802                 COCC(O)(CN)C#N       2.61515    1.059990    0.899930   5.3627   72.93 -0.2451  0.0321  0.2772  1376.5584  0.157288 -456.329791 -456.319194 -456.318249 -456.365530  37.321 -1754.716594 -1764.952521 -1775.620802 -1627.016003
117802  gdb_117803                 COCC(O)(CO)C#C       2.28341    1.096390    0.971660   1.9383   74.38 -0.2501  0.0277  0.2778  1336.9260  0.155396 -460.104382 -460.093779 -460.092835 -460.139946  38.268 -1774.145528 -1784.378317 -1795.047225 -1646.695313
117803  gdb_117804                 COCC(O)(CO)C#N       2.26978    1.176550    1.039300   1.9469   68.25 -0.2701  0.0133  0.2834  1255.6204  0.144874 -476.209494 -476.199110 -476.198166 -476.245339  36.267 -1691.500083 -1700.981116 -1711.057028 -1570.603571
117804  gdb_117805                 NC(CO)(CCO)C#N       2.58371    0.965540    0.843950   2.6399   71.86 -0.2591  0.0265  0.2856  1420.0937  0.157728 -456.336308 -456.325688 -456.324744 -456.372058  37.801 -1758.806071 -1769.027565 -1779.696473 -1631.112382
117805  gdb_117806                 NCC(N)(CCO)C#N       2.56539    0.969690    0.845370   3.5787   75.50 -0.2522  0.0352  0.2874  1441.8876  0.170368 -436.456803 -436.445999 -436.445055 -436.492626  38.709 -1822.146829 -1833.141414 -1844.403318 -1687.761384
117806  gdb_117807                 NCC(O)(CCO)C#N       2.43236    1.158220    0.998300   4.0111   71.82 -0.2411  0.0272  0.2683  1275.6085  0.158467 -456.346024 -456.335852 -456.334908 -456.381144  37.106 -1764.902948 -1775.405566 -1786.074474 -1636.813928
117807  gdb_117808                 OCCC(O)(CO)C#C       2.16292    1.023780    0.923280   2.3624   73.54 -0.2606  0.0202  0.2808  1379.7307  0.155185 -460.108689 -460.097774 -460.096829 -460.144926  39.250 -1776.848209 -1786.885216 -1797.553496 -1649.820307
117808  gdb_117809                 OCCC(O)(CO)C#N       2.61920    0.979560    0.844360   1.6152   68.43 -0.2730  0.0182  0.2913  1398.4429  0.145261 -476.219943 -476.209612 -476.208667 -476.255532  36.646 -1698.056924 -1707.571216 -1717.646500 -1576.999770
117809  gdb_117810                 CC(CO)(CCO)C=O       2.72197    0.892910    0.821580   3.4261   75.27 -0.2543 -0.0355  0.2188  1487.9760  0.179356 -461.361985 -461.351111 -461.350166 -461.398258  38.767 -1935.451109 -1947.290949 -1959.145221 -1795.074836
117810  gdb_117811                 CCC(C)(CCO)C=O       2.44491    0.947190    0.845280   2.5339   81.88 -0.2504 -0.0269  0.2235  1514.5668  0.202243 -425.435703 -425.424258 -425.423314 -425.472744  40.691 -2118.043050 -2131.302316 -2144.343208 -1965.033766
117811  gdb_117812                 CCC(C)(COC)C=O       2.55048    0.995560    0.883030   2.7653   82.97 -0.2420 -0.0179  0.2240  1481.4297  0.201704 -425.431619 -425.420142 -425.419197 -425.468691  40.246 -2115.480304 -2128.719488 -2141.759753 -1962.490472
117812  gdb_117813                 CCC(O)(CCO)C=O       1.86836    1.136010    0.894510   2.4931   75.29 -0.2517 -0.0265  0.2253  1425.0165  0.177954 -461.365077 -461.353662 -461.352718 -461.402296  39.824 -1937.391367 -1948.891724 -1960.746624 -1797.608717
117813  gdb_117814                 CCC(O)(COC)C=O       1.91989    1.225280    0.943860   2.3656   76.14 -0.2406 -0.0234  0.2172  1382.4382  0.178416 -461.362717 -461.351666 -461.350722 -461.399426  38.682 -1935.910446 -1947.639216 -1959.494116 -1795.807766
117814  gdb_117815                 CCCC(C)(CC)C=O       2.41313    0.950160    0.848360   2.4432   89.41 -0.2444 -0.0214  0.2230  1576.0214  0.225467 -389.515172 -389.503423 -389.502479 -389.552591  42.027 -2304.243796 -2319.090031 -2333.316915 -2138.356772
117815  gdb_117816                 CCCC(C)(CO)C=O       2.46911    0.965490    0.856740   2.8513   82.21 -0.2411 -0.0174  0.2237  1506.7978  0.201900 -425.438964 -425.427380 -425.426436 -425.476324  40.819 -2120.089357 -2133.261399 -2146.302291 -1967.280248
117816  gdb_117817                 CCCC(C)(OC)C=O       2.16881    1.029570    0.852640   1.7968   83.32 -0.2407 -0.0278  0.2128  1515.7315  0.201347 -425.433939 -425.422434 -425.421490 -425.471077  40.508 -2116.936124 -2130.157739 -2143.198631 -1963.987708
117817  gdb_117818                 CCCC(O)(CC)C=O       2.27366    0.969540    0.849240   2.9716   82.75 -0.2484 -0.0233  0.2251  1538.8357  0.201431 -425.445215 -425.433612 -425.432667 -425.482508  41.065 -2124.011916 -2137.172035 -2150.212299 -1971.160764
117818  gdb_117819                 CCCC(O)(CO)C=O       2.24783    1.000470    0.858250   4.0454   75.38 -0.2518 -0.0276  0.2242  1474.3102  0.178575 -461.367887 -461.356828 -461.355884 -461.404622  39.175 -1939.154667 -1950.878418 -1962.733318 -1799.068303
117819  gdb_117820                 CCOC(C)(CC)C=O       1.87074    1.166750    1.131670   2.4109   82.98 -0.2364 -0.0232  0.2132  1360.6404  0.201268 -425.438326 -425.426950 -425.426006 -425.474981  40.566 -2119.689006 -2132.991570 -2146.032462 -1966.437503
117820  gdb_117821                 CCOC(C)(CO)C=O       2.36070    1.062120    0.909300   2.7903   76.06 -0.2383 -0.0249  0.2135  1410.0548  0.177584 -461.359645 -461.348296 -461.347352 -461.396749  39.436 -1933.982738 -1945.524511 -1957.379411 -1794.127925
117821  gdb_117822                 COC(C)(CCO)C=O       1.93238    1.316380    1.104810   3.0208   75.85 -0.2321 -0.0143  0.2177  1263.5405  0.178260 -461.355714 -461.344731 -461.343787 -461.391881  39.009 -1931.516000 -1943.287441 -1955.142341 -1791.073211
117822  gdb_117823                 COCC(C)(CO)C=O       2.80244    0.961120    0.870570   3.5824   75.94 -0.2505 -0.0326  0.2179  1439.8858  0.178966 -461.358225 -461.347334 -461.346390 -461.394414  38.250 -1933.091675 -1944.920847 -1956.775747 -1792.662691
117823  gdb_117824                 COCC(C)(OC)C=O       2.48088    1.061520    0.912470   2.4267   76.56 -0.2398 -0.0261  0.2137  1408.0818  0.177490 -461.346761 -461.335467 -461.334523 -461.383742  38.793 -1925.897912 -1937.474198 -1949.329098 -1785.965915
117824  gdb_117825                 COCC(O)(CO)C=O       2.57646    1.061950    0.903740   3.8018   68.59 -0.2451 -0.0276  0.2175  1359.8578  0.155282 -497.285603 -497.274965 -497.274021 -497.321790  37.094 -1751.187484 -1761.397683 -1772.066591 -1623.872183
117825  gdb_117826                 OCCC(O)(CO)C=O       2.78943    0.918640    0.825940   1.1640   68.36 -0.2504 -0.0429  0.2074  1434.7028  0.156468 -497.293571 -497.283250 -497.282305 -497.329278  36.917 -1756.187475 -1766.596595 -1777.264875 -1628.570970
117826  gdb_117827                  CC(CCO)(CO)CO       2.42577    0.913600    0.820400   1.9912   77.22 -0.2577  0.0470  0.3047  1519.9274  0.203621 -462.546368 -462.535136 -462.534192 -462.582565  41.190 -2050.810481 -2064.202778 -2077.243670 -1897.015555
117827  gdb_117828                  CCC(C)(CC)CCO       2.19957    0.932310    0.815920   1.3199   91.90 -0.2607  0.0711  0.3317  1622.1912  0.249602 -390.695757 -390.683663 -390.682719 -390.733026  44.406 -2417.219889 -2433.626739 -2449.039615 -2237.867776
117828  gdb_117829                  CCC(C)(CC)COC       2.25240    1.003740    0.861410   0.9478   92.74 -0.2512  0.0733  0.3246  1574.2811  0.249231 -390.693047 -390.680974 -390.680030 -390.730400  43.858 -2415.519339 -2431.939367 -2447.352243 -2236.219938
117829  gdb_117830                  CCC(C)(CCO)OC       2.00105    1.009190    0.880960   2.0572   84.98 -0.2456  0.0745  0.3202  1533.4122  0.225484 -426.617903 -426.605968 -426.605024 -426.655195  42.964 -2232.032570 -2246.761462 -2260.988346 -2065.809829
117830  gdb_117831                  CCC(C)(CO)CCO       2.27668    0.927210    0.817450   2.3526   84.49 -0.2565  0.0543  0.3107  1577.6427  0.226597 -426.620374 -426.608637 -426.607693 -426.657171  42.989 -2233.583145 -2248.436283 -2262.663167 -2067.049787
117831  gdb_117832                  CCC(C)(CO)COC       2.37177    1.016230    0.883650   2.0999   85.59 -0.2525  0.0698  0.3223  1508.0010  0.226454 -426.618450 -426.606890 -426.605946 -426.654865  42.150 -2232.375818 -2247.340025 -2261.566909 -2065.602751
117832  gdb_117833                  CCC(C)(COC)OC       2.28105    1.056170    0.902240   0.2535   85.96 -0.2471  0.0777  0.3248  1492.2403  0.225038 -426.612482 -426.600559 -426.599615 -426.649674  42.449 -2228.630844 -2243.367265 -2257.594149 -2062.345352
117833  gdb_117834                  CCC(CC)(CCO)O       1.86390    1.058120    0.796640   0.2230   85.30 -0.2565  0.0659  0.3223  1590.3339  0.225801 -426.628205 -426.616272 -426.615328 -426.665357  43.388 -2238.497168 -2253.227314 -2267.454198 -2072.186575
117834  gdb_117835                  CCC(CC)(COC)O       2.32151    1.017870    0.859150   2.0501   85.78 -0.2526  0.0730  0.3256  1534.9069  0.225883 -426.626209 -426.614501 -426.613557 -426.663029  42.515 -2237.244660 -2252.115996 -2266.342880 -2070.725734
117835  gdb_117836                  CCC(O)(CO)CCO       2.36116    0.960070    0.835160   1.3790   78.05 -0.2560  0.0672  0.3232  1513.8010  0.202173 -462.551711 -462.539902 -462.538957 -462.589041  42.148 -2054.163262 -2067.193486 -2080.233751 -1901.079304
117836  gdb_117837                  CCC(O)(CO)COC       2.49302    1.041260    0.873110   2.8229   78.86 -0.2527  0.0703  0.3231  1466.7884  0.203374 -462.554117 -462.543042 -462.542098 -462.590298  40.228 -2055.673048 -2069.163864 -2082.204756 -1901.868082
117837  gdb_117838                  CCCC(C)(CC)CC       2.17849    0.931740    0.814680   0.0425   99.13 -0.2917  0.0723  0.3641  1687.6805  0.272979 -354.775948 -354.763635 -354.762691 -354.813402  45.677 -2603.873696 -2621.920855 -2638.519723 -2411.522735
117838  gdb_117839                  CCCC(C)(CC)CO       2.29868    0.930280    0.826880   1.3054   92.38 -0.2636  0.0689  0.3325  1632.9214  0.249532 -390.700018 -390.687864 -390.686920 -390.737612  44.407 -2419.893705 -2436.262904 -2451.675780 -2240.745533
117839  gdb_117840                  CCCC(C)(CC)OC       2.42190    0.947660    0.848970   0.9783   92.30 -0.2453  0.0739  0.3192  1605.1856  0.248695 -390.697102 -390.684871 -390.683927 -390.734624  44.291 -2418.063888 -2434.384770 -2449.797646 -2238.870536
117840  gdb_117841                  CCCC(C)(CO)CO       2.42127    0.921440    0.826880   2.3171   84.99 -0.2510  0.0600  0.3109  1578.0455  0.227027 -426.625733 -426.614271 -426.613327 -426.661980  42.458 -2236.945966 -2251.971669 -2266.198553 -2070.067477
117841  gdb_117842                  CCCC(C)(CO)OC       2.49228    0.947200    0.850590   2.3215   85.52 -0.2418  0.0663  0.3081  1551.9239  0.225454 -426.617928 -426.606099 -426.605155 -426.654739  42.877 -2232.048258 -2246.843665 -2261.070549 -2065.523685
117842  gdb_117843                  CCCC(CC)(CC)O       1.84708    1.053190    0.794730   1.2811   92.60 -0.2572  0.0662  0.3235  1658.0278  0.249202 -390.707927 -390.695751 -390.694807 -390.745376  44.662 -2424.856673 -2441.212068 -2456.624944 -2245.617513
117843  gdb_117844                  CCCC(O)(CC)CO       1.92363    1.057760    0.805740   2.3033   85.49 -0.2532  0.0624  0.3157  1591.8068  0.226165 -426.634369 -426.622583 -426.621639 -426.671562  42.972 -2242.365133 -2257.187524 -2271.414408 -2076.080269
117844  gdb_117845                  CCCC(CO)(CO)O       2.35748    0.980230    0.839030   2.1193   78.28 -0.2549  0.0638  0.3187  1514.4243  0.202704 -462.557526 -462.545935 -462.544991 -462.594441  41.737 -2057.812227 -2070.979248 -2084.020140 -1904.467852
117845  gdb_117846                  CCC(C)(CC)OCC       1.63126    1.231160    0.966170   0.9687   92.58 -0.2440  0.0785  0.3225  1510.5978  0.248648 -390.702527 -390.690390 -390.689446 -390.739903  44.356 -2421.468125 -2437.847992 -2453.260868 -2242.183156
117846  gdb_117847                  CCOC(C)(CC)CO       1.68770    1.234980    0.997340   2.1380   85.35 -0.2482  0.0730  0.3211  1442.3953  0.225860 -426.628302 -426.616715 -426.615771 -426.664960  42.510 -2238.558036 -2253.505301 -2267.732185 -2071.937454
117847  gdb_117848                  CCOC(C)(CO)CO       2.25935    1.045560    0.910580   1.8970   78.30 -0.2437  0.0554  0.2991  1447.9535  0.201823 -462.547252 -462.535508 -462.534564 -462.584414  41.856 -2051.365199 -2064.436212 -2077.477104 -1898.175819
117848  gdb_117849                  COC(C)(CO)CCO       2.04289    1.021300    0.899070   2.3347   77.79 -0.2481  0.0689  0.3170  1468.8369  0.202667 -462.543236 -462.531856 -462.530912 -462.579763  41.152 -2048.845123 -2062.144549 -2075.185441 -1895.257275
117849  gdb_117850                  CC(CO)(CO)COC       2.49405    0.984270    0.870380   3.0761   78.29 -0.2553  0.0491  0.3045  1470.2699  0.202941 -462.542164 -462.530819 -462.529875 -462.578609  40.756 -2048.172433 -2061.493822 -2074.534714 -1894.533130
117850  gdb_117851                  COCC(C)(CO)OC       2.55017    1.030380    0.904320   2.8611   78.79 -0.2494  0.0666  0.3160  1432.5438  0.202231 -462.535262 -462.523969 -462.523025 -462.571418  40.567 -2043.841366 -2057.195385 -2070.236277 -1890.020712
117851  gdb_117852                  COCC(CO)(CO)O       2.25066    1.091570    0.977910   2.1892   71.02 -0.2455  0.0656  0.3110  1352.0884  0.180112 -498.476512 -498.465698 -498.464754 -498.512969  38.889 -1870.641980 -1882.518842 -1894.373742 -1730.125144
117852  gdb_117853                C(CO)C(CO)(CO)O       2.34287    0.962220    0.820690   0.9035   70.25 -0.2496  0.0464  0.2960  1471.0682  0.179749 -498.478643 -498.467503 -498.466559 -498.515202  40.168 -1871.979201 -1883.651496 -1895.506396 -1731.526372
117853  gdb_117854                  CCOC(=NCC#C)N       4.13484    0.770860    0.718840   1.4598   80.65 -0.2333  0.0442  0.2775  1633.3312  0.157007 -419.184212 -419.173844 -419.172900 -419.220132  37.206 -1800.040314 -1810.420568 -1821.089476 -1672.709326
117854  gdb_117855                  CCOC(=NCC#N)N       4.23015    0.774760    0.718230   3.1413   75.76 -0.2504  0.0257  0.2762  1600.7480  0.146606 -435.292894 -435.282832 -435.281888 -435.328787  35.226 -1719.635076 -1729.318168 -1739.394080 -1598.664519
117855  gdb_117856                  COCC(=NCC#C)N       4.13750    0.746670    0.686350   2.3011   81.02 -0.2317  0.0276  0.2593  1676.8001  0.156881 -419.161354 -419.150927 -419.149983 -419.197415  37.050 -1785.696714 -1796.039945 -1806.708853 -1658.454204
117856  gdb_117857                  COCC(=NCC#N)N       4.28924    0.746790    0.684670   4.0659   76.12 -0.2471  0.0121  0.2592  1647.4322  0.146394 -435.270163 -435.260003 -435.259059 -435.306322  35.113 -1705.371169 -1714.992765 -1725.068677 -1584.567529
117857  gdb_117858                  CCOC(=NCC=O)N       4.01986    0.794800    0.727270   1.2227   76.74 -0.2258 -0.0305  0.1953  1599.7233  0.157481 -456.365545 -456.355417 -456.354473 -456.401324  35.716 -1777.152551 -1787.682780 -1798.351688 -1649.477060
117858  gdb_117859                  COCC(=NCC=O)N       3.01717    0.702300    0.576360   5.6732   77.13 -0.2385 -0.0141  0.2244  1879.4050  0.154983 -456.333551 -456.322514 -456.321569 -456.372409  36.888 -1757.076028 -1767.035851 -1777.704132 -1631.332637
117859  gdb_117860                  CC(CCO)C#CC#C       3.76435    0.577480    0.513830   2.3691   95.21 -0.2400 -0.0083  0.2316  2080.5655  0.155918 -385.834694 -385.823906 -385.822962 -385.871306  38.167 -1878.265586 -1888.383541 -1899.052450 -1751.985048
117860  gdb_117861                  CC(CCO)C#CC#N       3.76425    0.575530    0.512260   6.4697   87.74 -0.2800 -0.0354  0.2446  2046.4155  0.145844 -401.935710 -401.925322 -401.924378 -401.972208  35.802 -1793.049864 -1802.529643 -1812.605555 -1673.075163
117861  gdb_117862                  CCCC(C)C#CC#C       3.65452    0.580940    0.516430   1.3938  102.80 -0.2384 -0.0071  0.2313  2147.9168  0.179400 -349.915607 -349.904619 -349.903675 -349.952343  39.431 -2065.372455 -2077.142641 -2088.997541 -1926.054789
117862  gdb_117863                  CCCC(C)C#CC#N       3.65355    0.579020    0.514890   5.6006   95.32 -0.2798 -0.0340  0.2458  2113.7629  0.169357 -366.016890 -366.006307 -366.005363 -366.053510  37.052 -1980.324278 -1991.459425 -2002.721329 -1847.311195
117863  gdb_117864                  CCCC(O)C#CC#C       4.06391    0.574310    0.518780   1.2606   95.40 -0.2470 -0.0233  0.2238  2105.7778  0.155686 -385.838602 -385.827864 -385.826919 -385.875071  38.231 -1880.717892 -1890.867222 -1901.535503 -1754.347619
117864  gdb_117865                  CCCC(O)C#CC#N       4.05695    0.571780    0.516500   4.4930   87.95 -0.2872 -0.0499  0.2373  2074.1556  0.145663 -401.938157 -401.927861 -401.926917 -401.974435  35.818 -1794.585379 -1804.122888 -1814.198800 -1674.472626
117865  gdb_117866                  CCOC(C)C#CC#C       3.54014    0.628860    0.551020   1.6377   96.00 -0.2423 -0.0181  0.2243  2003.6546  0.155022 -385.830704 -385.819916 -385.818972 -385.867719  37.895 -1875.761825 -1885.879781 -1896.548689 -1749.734173
117866  gdb_117867                  CCOC(C)C#CC#N       3.50451    0.628480    0.550150   5.7487   88.39 -0.2734 -0.0452  0.2282  1968.4998  0.144874 -401.930820 -401.920407 -401.919463 -401.967779  35.605 -1789.981345 -1799.445436 -1809.521348 -1670.295926
117867  gdb_117868                  COCC(C)C#CC#C       4.23834    0.588820    0.531640   1.2849   95.79 -0.2420 -0.0111  0.2309  2043.5551  0.155630 -385.830092 -385.819360 -385.818415 -385.866574  37.611 -1875.377790 -1885.530886 -1896.199166 -1749.015675
117868  gdb_117869                  COCC(C)C#CC#N       4.25577    0.585990    0.529540   5.1155   88.37 -0.2749 -0.0383  0.2365  2010.9382  0.145525 -401.930859 -401.920516 -401.919572 -401.967230  35.285 -1790.005818 -1799.513834 -1809.589746 -1669.951424
117869  gdb_117870                  COCC(N)C#CC#N       2.25514    0.807730    0.615200   4.7093   84.22 -0.2676 -0.0397  0.2280  1754.5225  0.134709 -417.971488 -417.961251 -417.960307 -418.007899  34.801 -1666.896710 -1675.582062 -1685.064978 -1553.244790
117870  gdb_117871                  COCC(O)C#CC#C       2.27182    0.804010    0.613920   1.9119   87.28 -0.2477 -0.0244  0.2234  1772.1586  0.131876 -421.748643 -421.738116 -421.737172 -421.785141  36.447 -1687.934577 -1696.438579 -1705.921495 -1574.697440
117871  gdb_117872                  COCC(O)C#CC#N       2.25162    0.809770    0.615640   4.8763   79.86 -0.2772 -0.0505  0.2267  1733.8067  0.121798 -437.848132 -437.838023 -437.837079 -437.884475  34.090 -1601.760648 -1609.637769 -1618.527689 -1494.803622
117872  gdb_117873                  OCCC(O)C#CC#C       4.18036    0.571350    0.516100   0.7319   87.72 -0.2488 -0.0249  0.2239  2038.0413  0.132225 -421.757964 -421.747424 -421.746479 -421.794316  36.971 -1693.783588 -1702.279432 -1711.761721 -1580.454835
117873  gdb_117874                  OCCC(O)C#CC#N       4.17656    0.568680    0.513810   5.0507   80.30 -0.2801 -0.0517  0.2283  2006.5738  0.122178 -437.857223 -437.847125 -437.846181 -437.893380  34.562 -1607.465332 -1615.349356 -1624.239276 -1500.391589
117874  gdb_117875                  CC(CCO)C#CC=O       3.37388    0.567350    0.502150   4.9287   85.07 -0.2623 -0.0574  0.2050  2116.9995  0.155846 -423.000631 -422.989573 -422.988629 -423.039476  36.864 -1845.716695 -1855.664595 -1866.333503 -1720.581360
117875  gdb_117876                  CCCC(C)C#CC=O       3.42483    0.566110    0.513420   4.0122   92.58 -0.2613 -0.0561  0.2052  2170.2591  0.179390 -387.081705 -387.070468 -387.069524 -387.120497  38.104 -2032.924592 -2044.537901 -2056.392801 -1894.641061
117876  gdb_117877                  CCCC(O)C#CC=O       3.91755    0.555210    0.512280   3.1267   85.38 -0.2698 -0.0650  0.2048  2137.9837  0.155664 -423.004522 -422.993587 -422.992643 -423.042330  36.912 -1848.158332 -1858.183416 -1868.852324 -1722.372270
117877  gdb_117878                  CCOC(C)C#CC=O       3.79370    0.589760    0.526620   3.9853   85.74 -0.2656 -0.0605  0.2051  2070.4234  0.154910 -422.997199 -422.986187 -422.985243 -423.035519  36.649 -1843.563084 -1853.539849 -1864.208757 -1718.098307
117878  gdb_117879                  COCC(C)C#CC=O       4.57758    0.553870    0.506960   4.1437   85.54 -0.2644 -0.0594  0.2050  2114.4583  0.155495 -422.996038 -422.985041 -422.984097 -423.034368  36.347 -1842.834546 -1852.820724 -1863.489632 -1717.376044
117879  gdb_117880                  COCC(O)C#CC=O       2.32923    0.757370    0.599460   3.4068   77.34 -0.2697 -0.0657  0.2040  1808.5114  0.131823 -458.914682 -458.903948 -458.903004 -458.952489  35.183 -1655.449691 -1663.823171 -1673.306087 -1542.777940
117880  gdb_117881                  OCCC(O)C#CC=O       4.06358    0.551110    0.507960   3.3539   77.72 -0.2709 -0.0662  0.2047  2071.8258  0.132160 -458.923817 -458.913062 -458.912118 -458.961527  35.681 -1661.181985 -1669.542288 -1679.025204 -1548.449366
117881  gdb_117882                   CC(CCO)C#CCO       3.24906    0.543880    0.487290   2.5668   85.09 -0.2484  0.0344  0.2828  2240.0195  0.179673 -424.186656 -424.175121 -424.174177 -424.225713  39.428 -1962.106436 -1973.532120 -1985.387020 -1823.733172
117882  gdb_117883                   CCC#CC(C)CCO       2.81094    0.587910    0.502300   1.2280   92.62 -0.2397  0.0592  0.2989  2247.8215  0.203075 -388.268968 -388.257172 -388.256228 -388.308258  40.792 -2150.091190 -2163.130827 -2176.171719 -1998.749197
117883  gdb_117884                   CCC#CC(C)COC       3.65647    0.556910    0.510010   1.0740   93.34 -0.2427  0.0592  0.3020  2270.0725  0.202763 -388.264616 -388.252879 -388.251935 -388.303325  40.266 -2147.360271 -2160.436931 -2173.477823 -1995.653695
117884  gdb_117885                   CCC#CC(O)CCO       3.95773    0.529480    0.489810   0.7027   85.51 -0.2494  0.0385  0.2879  2285.0395  0.179398 -424.193819 -424.182231 -424.181287 -424.233233  39.617 -1966.601283 -1977.993709 -1989.848609 -1828.452039
117885  gdb_117886                   CCC#CC(O)COC       1.90833    0.824980    0.618540   2.1239   85.00 -0.2481  0.0378  0.2859  1883.6664  0.178975 -424.184512 -424.172925 -424.171980 -424.223635  39.149 -1960.761057 -1972.154110 -1984.008383 -1822.429208
117886  gdb_117887                   CCCC(C)C#CCC       3.38495    0.541530    0.493120   0.0463  100.11 -0.2383  0.0605  0.2988  2390.7381  0.226516 -352.349605 -352.337597 -352.336653 -352.388968  42.044 -2337.024866 -2351.709204 -2365.936088 -2172.613743
117887  gdb_117888                   CCCC(C)C#CCO       3.56628    0.536160    0.492400   1.2181   92.91 -0.2394  0.0366  0.2760  2311.5963  0.202778 -388.264315 -388.252453 -388.251508 -388.304252  40.819 -2147.171391 -2160.169612 -2173.209877 -1996.235396
117888  gdb_117889                   CCCC(O)C#CCC       4.00780    0.529770    0.490290   1.7553   93.02 -0.2471  0.0414  0.2885  2362.6370  0.202817 -388.274172 -388.262385 -388.261441 -388.314051  40.859 -2153.356747 -2166.402031 -2179.442923 -2002.384357
117889  gdb_117890                   CCCC(O)C#CCO       4.07393    0.522070    0.482950   1.5070   85.49 -0.2593  0.0277  0.2870  2300.9930  0.179474 -424.191470 -424.179996 -424.179052 -424.229998  39.481 -1965.127265 -1976.591227 -1988.446127 -1826.422048
117890  gdb_117891                   CCOC(C)C#CCC       2.91397    0.612540    0.533830   0.8521   93.69 -0.2400  0.0493  0.2894  2198.6132  0.202076 -388.266258 -388.254416 -388.253472 -388.306654  40.572 -2148.390641 -2161.401412 -2174.442304 -1997.742672
117891  gdb_117892                   CCOC(C)C#CCO       3.07937    0.593060    0.523270   1.0325   86.59 -0.2470  0.0309  0.2779  2159.0382  0.178376 -424.180683 -424.169035 -424.168090 -424.219909  39.349 -1958.358325 -1969.713100 -1981.567373 -1820.091110
117892  gdb_117893                   COCC(C)C#CCO       3.56844    0.559710    0.519880   1.5321   86.18 -0.2445  0.0340  0.2785  2169.4398  0.179015 -424.179264 -424.167682 -424.166738 -424.218436  39.033 -1957.467890 -1968.864081 -1980.718981 -1819.166789
117893  gdb_117894                   COCC(O)C#CCO       2.28606    0.713390    0.572070   2.2910   77.99 -0.2583  0.0262  0.2844  1936.3471  0.155558 -460.101619 -460.090304 -460.089360 -460.140271  37.787 -1772.411721 -1782.197724 -1792.866632 -1646.899253
117894  gdb_117895                   OCCC(O)C#CCO       4.17566    0.519040    0.479960   1.6841   78.02 -0.2610  0.0265  0.2875  2229.3734  0.156052 -460.110980 -460.099719 -460.098774 -460.149343  38.214 -1778.285832 -1788.105721 -1798.774001 -1652.592015
117895  gdb_117896                CC(CCO)C(=O)C#C       3.64803    0.758070    0.678840   4.0462   79.27 -0.2612 -0.0569  0.2043  1648.3088  0.155169 -423.000237 -422.989402 -422.988458 -423.037401  37.568 -1845.469456 -1855.557291 -1866.226199 -1719.279279
117896  gdb_117897                CC(CCO)C(=O)C#N       3.68435    0.757740    0.675140   4.4756   73.90 -0.2781 -0.0852  0.1929  1623.6940  0.144584 -439.101126 -439.090598 -439.089654 -439.138021  35.770 -1760.174040 -1769.565340 -1779.641252 -1640.192437
117897  gdb_117898                CCCC(C)C(=O)C#C       3.58195    0.759140    0.680690   2.7326   86.61 -0.2595 -0.0552  0.2042  1717.1874  0.178670 -387.080985 -387.069960 -387.069016 -387.118168  38.830 -2032.472786 -2044.219127 -2056.074027 -1893.179593
117898  gdb_117899                CCCC(C)C(=O)C#N       3.61747    0.758350    0.676910   3.8189   81.19 -0.2907 -0.0833  0.2074  1693.1435  0.168106 -403.182103 -403.171382 -403.170438 -403.219042  37.032 -1947.321069 -1958.368993 -1969.630897 -1814.252138
117899  gdb_117900                CCCC(O)C(=O)C#C       2.37024    0.954500    0.726880   3.0304   80.25 -0.2705 -0.0720  0.1985  1572.4202  0.155501 -423.010767 -423.000342 -422.999398 -423.046953  37.043 -1852.077126 -1862.422239 -1873.091147 -1725.273245
117900  gdb_117901                CCCC(O)C(=O)C#N       2.37413    0.959110    0.729150   2.0016   75.33 -0.2920 -0.1005  0.1915  1544.9024  0.144654 -439.108967 -439.098712 -439.097768 -439.145190  35.487 -1765.094338 -1774.656948 -1784.732860 -1644.691049
117901  gdb_117902                CCCN(C)C(=N)C#N       3.45836    0.879500    0.750920   3.3280   84.52 -0.2356 -0.0384  0.1972  1547.5289  0.170038 -399.346209 -399.335635 -399.334691 -399.382690  36.694 -1889.423951 -1900.563491 -1911.825395 -1755.707431
117902  gdb_117903                CCCN(C)C(=O)C#C       3.48996    0.875640    0.751560   3.5223   85.20 -0.2413 -0.0229  0.2184  1560.8804  0.168191 -403.144233 -403.133464 -403.132520 -403.180869  37.637 -1923.557303 -1934.575106 -1945.837011 -1790.298237
117903  gdb_117904                CCCN(C)C(=O)C#N       3.49595    0.874970    0.751150   5.2237   79.60 -0.2656 -0.0473  0.2183  1535.2863  0.157788 -419.247175 -419.236737 -419.235792 -419.283638  35.740 -1839.550164 -1849.886492 -1860.554772 -1712.559912
117904  gdb_117905                CCNC(C)C(=O)C#N       2.24846    0.973150    0.845660   4.3512   78.23 -0.2421 -0.0807  0.1614  1479.7644  0.156608 -419.219107 -419.208355 -419.207411 -419.256731  36.564 -1821.937241 -1832.076531 -1842.745439 -1695.675528
117905  gdb_117906                CCOC(C)C(=O)C#C       2.11695    1.189580    0.793080   3.0138   79.45 -0.2567 -0.0592  0.1976  1450.3153  0.154220 -422.998729 -422.987836 -422.986892 -423.037157  37.394 -1844.523172 -1854.574612 -1865.243520 -1719.126166
117906  gdb_117907                CCOC(C)C(=O)C#N       3.58441    0.834390    0.737330   4.2239   75.16 -0.2763 -0.0852  0.1910  1554.0330  0.143718 -439.096783 -439.086267 -439.085322 -439.133703  35.578 -1757.448769 -1766.847598 -1776.922883 -1637.482853
117907  gdb_117908                CN(CCO)C(=N)C#N       2.82065    1.127130    0.921830   3.2245   77.12 -0.2440 -0.0519  0.1921  1286.6780  0.147245 -435.269690 -435.259826 -435.258882 -435.305170  34.645 -1705.074357 -1714.881696 -1724.957608 -1583.844639
117908  gdb_117909                CN(CCO)C(=O)C#C       2.88075    1.113300    0.863310   5.1621   77.98 -0.2475 -0.0396  0.2079  1334.6664  0.145375 -439.068170 -439.058121 -439.057177 -439.103847  35.536 -1739.493854 -1749.185730 -1759.261642 -1618.747944
117909  gdb_117910                CN(CCO)C(=O)C#N       2.89947    1.108990    0.855630   5.0264   72.30 -0.2647 -0.0635  0.2012  1316.1740  0.134867 -455.169070 -455.159304 -455.158360 -455.204609  33.797 -1654.205340 -1663.185622 -1672.668538 -1539.750209
117910  gdb_117911                COCC(C)C(=O)C#C       3.77497    0.797520    0.710620   1.7839   80.01 -0.2568 -0.0587  0.1981  1608.1712  0.154944 -422.995222 -422.984473 -422.983529 -423.031988  37.038 -1842.322498 -1852.464299 -1863.133207 -1715.882572
117911  gdb_117912                COCC(C)C(=O)C#N       3.80908    0.796650    0.706660   3.7293   74.63 -0.2708 -0.0871  0.1837  1584.5057  0.144321 -439.095650 -439.085186 -439.084242 -439.132271  35.261 -1756.737801 -1766.169261 -1776.245173 -1636.584260
117912  gdb_117913                COCC(O)C(=O)C#C       1.92948    1.356370    0.857640   3.0622   72.69 -0.2632 -0.0712  0.1920  1333.3036  0.131664 -458.920501 -458.910280 -458.909336 -458.956880  35.233 -1659.101166 -1667.796558 -1677.279474 -1545.533332
117913  gdb_117914                COCC(O)C(=O)C#N       1.93738    1.395600    0.872380   2.7670   67.72 -0.2778 -0.0994  0.1784  1294.4164  0.120908 -475.019139 -475.009129 -475.008184 -475.055487  33.638 -1572.393227 -1580.331843 -1589.221136 -1465.183314
117914  gdb_117915                OCCC(O)C(=O)C#C       2.39274    0.959520    0.725670   2.4986   72.95 -0.2672 -0.0735  0.1937  1506.4425  0.132029 -458.930528 -458.920297 -458.919353 -458.966569  35.790 -1665.393198 -1674.082315 -1683.565231 -1551.613266
117915  gdb_117916                OCCC(O)C(=O)C#N       2.40224    0.961850    0.728090   2.8776   67.99 -0.2778 -0.1024  0.1754  1479.9927  0.121142 -475.028162 -475.018096 -475.017152 -475.064244  34.244 -1578.055241 -1585.958716 -1594.848636 -1470.678411
117916  gdb_117917                CC(CCO)C(=O)C=O       3.07108    0.775240    0.706570   1.5847   72.77 -0.2506 -0.0977  0.1529  1619.2071  0.155527 -460.176160 -460.165462 -460.164518 -460.213197  36.467 -1819.186869 -1829.360045 -1840.028953 -1692.660974
117917  gdb_117918                CCCC(C)C(=O)C=O       3.04000    0.782010    0.710690   1.2543   80.20 -0.2473 -0.0934  0.1539  1683.2986  0.178853 -424.256472 -424.245519 -424.244575 -424.293741  37.761 -2005.916605 -2017.707499 -2029.562399 -1866.421354
117918  gdb_117919                CCCC(O)C(=O)C=O       2.30658    0.976240    0.755550   0.8872   74.32 -0.2657 -0.1088  0.1569  1535.3145  0.155530 -460.183936 -460.173498 -460.172554 -460.220336  36.192 -1824.066379 -1834.402707 -1845.071615 -1697.140761
117919  gdb_117920                CCCN(C)C(=N)C=O       3.31358    0.855170    0.723020   3.5280   83.48 -0.2263 -0.0668  0.1595  1607.2787  0.180696 -420.414170 -420.403414 -420.402469 -420.450954  37.316 -1943.998409 -1955.912295 -1967.766568 -1803.838626
117920  gdb_117921                CCCN(C)C(=O)C=O       3.25905    0.887280    0.750730   2.6669   78.77 -0.2483 -0.0720  0.1763  1553.0875  0.168479 -440.319201 -440.308494 -440.307550 -440.356329  36.481 -1896.675445 -1907.731526 -1918.993431 -1763.469090
117921  gdb_117922                CCOC(C)C(=O)C=O       3.09703    0.862790    0.767670   1.7978   74.22 -0.2487 -0.0966  0.1521  1546.9380  0.154446 -460.171797 -460.161062 -460.160118 -460.209050  36.315 -1816.449047 -1826.599005 -1837.267913 -1690.058695
117922  gdb_117923                CN(CCO)C(=N)C=O       2.79021    1.086370    0.891900   3.9685   76.03 -0.2348 -0.0789  0.1559  1333.2000  0.158069 -456.339512 -456.329540 -456.328596 -456.375429  35.043 -1760.816609 -1771.444729 -1782.113637 -1633.227714
117923  gdb_117924                CN(CCO)C(=O)C=O       2.84274    1.096310    0.855450   3.3865   71.48 -0.2541 -0.0855  0.1686  1336.3319  0.145653 -476.242507 -476.232506 -476.231562 -476.278717  34.446 -1712.216037 -1721.937407 -1732.013319 -1591.548567
117924  gdb_117925                COCC(C)C(=O)C=O       3.21301    0.825620    0.738550   1.2914   73.75 -0.2511 -0.0965  0.1546  1575.3872  0.155039 -460.170591 -460.159929 -460.158984 -460.207377  35.992 -1815.692271 -1825.888038 -1836.556318 -1689.008872
117925  gdb_117926                COCC(O)C(=O)C=O       1.82267    1.402530    0.855450   3.3562   67.05 -0.2561 -0.0952  0.1609  1328.1080  0.131769 -496.090933 -496.080789 -496.079844 -496.127388  34.313 -1629.372927 -1638.116010 -1647.598298 -1515.596760
117926  gdb_117927                OCCC(O)C(=O)C=O       2.33818    0.968890    0.750750   1.6832   67.58 -0.2623 -0.1120  0.1503  1475.9376  0.132135 -496.103691 -496.093477 -496.092533 -496.139941  34.941 -1637.378686 -1646.077844 -1655.560760 -1523.473880
117927  gdb_117928                 CC(CCO)C(=O)CO       2.76435    0.748900    0.662670   4.0922   76.01 -0.2624 -0.0240  0.2384  1739.0822  0.179272 -461.373437 -461.362339 -461.361395 -461.411031  38.566 -1942.637342 -1954.336620 -1966.191520 -1803.090008
117928  gdb_117929                 CCC(=O)C(C)CCO       2.55542    0.774330    0.664060   3.2482   82.94 -0.2383 -0.0066  0.2317  1793.1779  0.202244 -425.449842 -425.438128 -425.437184 -425.488365  40.469 -2126.915400 -2140.005865 -2153.046757 -1974.836084
117929  gdb_117930                 CCC(=O)C(C)COC       3.76034    0.706900    0.662330   1.5807   83.57 -0.2394 -0.0097  0.2298  1828.0255  0.201987 -425.444595 -425.432964 -425.432020 -425.482799  39.916 -2123.622860 -2136.765409 -2149.806301 -1971.343369
117930  gdb_117931                 CCC(=O)C(O)CCO       2.89482    0.765670    0.638820   2.0418   76.30 -0.2581 -0.0270  0.2311  1770.2792  0.179336 -461.380800 -461.369791 -461.368847 -461.418043  38.558 -1947.257691 -1959.012817 -1970.867717 -1807.490101
117931  gdb_117932                 CCC(=O)C(O)COC       1.91543    1.136120    0.768280   2.7908   76.42 -0.2603 -0.0217  0.2386  1538.1945  0.179011 -461.373633 -461.362675 -461.361730 -461.410778  38.022 -1942.760334 -1954.547463 -1966.401735 -1802.931248
117932  gdb_117933                 CCC(=O)N(C)CCO       3.02463    0.896530    0.788650   2.4607   80.48 -0.2287  0.0391  0.2678  1558.3820  0.192174 -441.513033 -441.501764 -441.500820 -441.550534  39.052 -2017.964150 -2030.444676 -2042.892573 -1871.620894
117933  gdb_117934                 CCCC(C)C(=O)CC       3.26757    0.686650    0.648350   2.4150   90.16 -0.2359 -0.0057  0.2302  1927.7972  0.225743 -389.529915 -389.518003 -389.517059 -389.569422  41.684 -2313.495161 -2328.239113 -2342.465997 -2148.918376
117934  gdb_117935                 CCCC(C)C(=O)CO       2.74076    0.747190    0.665050   3.1033   83.32 -0.2603 -0.0224  0.2379  1808.2389  0.202758 -425.454183 -425.442898 -425.441954 -425.491890  39.804 -2129.639417 -2142.999083 -2156.039975 -1977.048053
117935  gdb_117936                 CCCC(C)C(=O)NC       2.86703    0.742480    0.677110   3.3131   87.93 -0.2384  0.0398  0.2782  1836.4352  0.215463 -405.597141 -405.585339 -405.584395 -405.635799  40.943 -2207.075910 -2220.999707 -2234.633595 -2048.343743
117936  gdb_117937                 CCCC(C)C(=O)OC       2.60600    0.826550    0.685840   1.7277   83.45 -0.2629  0.0191  0.2820  1756.3775  0.203092 -425.474896 -425.463412 -425.462468 -425.513087  39.549 -2142.637011 -2155.871803 -2168.912695 -1990.349361
117937  gdb_117938                 CCCC(N)C(=O)OC       2.71718    0.816130    0.692360   2.1301   80.08 -0.2338  0.0157  0.2495  1731.8014  0.192366 -441.518270 -441.506991 -441.506047 -441.555796  39.027 -2021.250415 -2033.724666 -2046.172562 -1874.922846
117938  gdb_117939                 CCCC(O)C(=N)OC       2.74965    0.829710    0.683680   3.7947   81.07 -0.2535  0.0207  0.2742  1731.2978  0.192046 -441.496778 -441.485871 -441.484926 -441.533520  38.791 -2007.763991 -2020.471676 -2032.918944 -1860.944455
117939  gdb_117940                 CCCC(O)C(=O)CC       2.85260    0.773700    0.644690   2.7648   83.61 -0.2617 -0.0231  0.2386  1830.9799  0.202665 -425.460531 -425.449285 -425.448340 -425.497977  39.823 -2133.622844 -2147.006983 -2160.047248 -1980.867700
117940  gdb_117941                 CCCC(O)C(=O)CO       2.92409    0.772710    0.644930   1.8214   76.63 -0.2740 -0.0391  0.2348  1763.7392  0.179290 -461.381978 -461.371123 -461.370179 -461.419106  38.289 -1947.996896 -1959.848659 -1971.703559 -1808.157143
117941  gdb_117942                 CCCC(O)C(=O)NC       2.82280    0.797230    0.669390   3.9805   80.82 -0.2535  0.0233  0.2768  1765.9514  0.192318 -441.527671 -441.516474 -441.515530 -441.565194  39.078 -2027.149627 -2039.675334 -2052.123230 -1880.820176
117942  gdb_117943                 CCCC(O)C(=O)OC       2.85550    0.821320    0.682730   2.6226   76.70 -0.2655  0.0040  0.2695  1715.2681  0.179827 -461.403269 -461.392300 -461.391355 -461.440420  37.944 -1961.357191 -1973.137417 -1984.991690 -1821.531870
117943  gdb_117944                 CCCN(C)C(=O)CC       3.05945    0.827970    0.696820   3.2962   87.91 -0.2302  0.0381  0.2683  1749.4614  0.215278 -405.591276 -405.579598 -405.578654 -405.629512  40.474 -2203.395570 -2217.397178 -2231.031066 -2044.398594
117944  gdb_117945                 CCCN(C)C(=O)CO       3.09453    0.832220    0.700190   4.4360   80.61 -0.2447  0.0239  0.2686  1678.4509  0.192227 -441.516724 -441.505564 -441.504620 -441.554980  38.519 -2020.280286 -2032.829211 -2045.277107 -1874.410799
117945  gdb_117946                 CCCN(C)C(=O)NC       3.24149    0.839210    0.708400   3.5519   84.84 -0.2234  0.0699  0.2933  1700.1624  0.204198 -421.647653 -421.635873 -421.634929 -421.686123  40.052 -2090.168473 -2103.216895 -2116.257787 -1937.695709
117946  gdb_117947                 CCCN(C)C(=O)OC       3.19268    0.863470    0.731280   2.1591   80.82 -0.2328  0.0635  0.2963  1645.3152  0.192140 -441.530180 -441.518708 -441.517764 -441.568570  38.514 -2028.724047 -2041.077189 -2053.525085 -1882.938646
117947  gdb_117948                 CCNC(C)C(=O)OC       3.56120    0.759730    0.693220   1.6291   80.62 -0.2155  0.0160  0.2315  1743.4186  0.191863 -441.512953 -441.501714 -441.500770 -441.550391  38.873 -2017.913949 -2030.413301 -2042.861197 -1871.531160
117948  gdb_117949                 CCOC(C)C(=N)OC       2.04268    1.134980    0.796180   2.8611   81.57 -0.2459  0.0230  0.2689  1533.3595  0.191188 -441.483823 -441.472701 -441.471757 -441.521212  38.904 -1999.634612 -2012.207382 -2024.655278 -1853.221075
117949  gdb_117950                 CCOC(C)C(=O)CC       2.37242    0.936560    0.704410   2.6959   83.58 -0.2387 -0.0093  0.2294  1688.9614  0.201373 -425.450894 -425.439288 -425.438344 -425.489248  40.262 -2127.575540 -2140.733776 -2153.774668 -1975.390174
117950  gdb_117951                 CCOC(C)C(=O)CO       2.43854    0.939250    0.710540   3.7751   76.55 -0.2605 -0.0263  0.2342  1618.7200  0.178333 -461.374487 -461.363449 -461.362505 -461.411989  38.432 -1943.296227 -1955.033155 -1966.888055 -1803.691162
117951  gdb_117952                 CCOC(C)C(=O)NC       2.39047    0.969670    0.730870   3.4366   81.17 -0.2368  0.0386  0.2754  1626.6375  0.191529 -441.521371 -441.509956 -441.509011 -441.559296  39.217 -2023.196320 -2035.585230 -2048.032499 -1877.119127
117952  gdb_117953                 CCOC(C)C(=O)OC       2.06763    1.128250    0.807170   2.4356   77.12 -0.2479  0.0066  0.2545  1508.3035  0.178938 -461.391550 -461.380366 -461.379422 -461.429278  38.097 -1954.003413 -1965.648725 -1977.503625 -1814.540165
117953  gdb_117954                 CN(CCO)C(=O)CO       2.41918    1.112740    0.813760   5.0631   73.28 -0.2522  0.0044  0.2566  1421.0343  0.169460 -477.440109 -477.429718 -477.428773 -477.476589  36.574 -1835.870451 -1847.124197 -1858.385474 -1702.001446
117954  gdb_117955                 CNC(=O)C(C)CCO       2.91040    0.735420    0.671510   2.4394   80.51 -0.2417  0.0352  0.2769  1774.2060  0.192177 -441.517320 -441.505775 -441.504831 -441.555745  39.640 -2020.654281 -2032.961615 -2045.409511 -1874.890843
117955  gdb_117956                 CNC(=O)C(C)COC       3.41519    0.735310    0.700540   2.7516   81.42 -0.2409  0.0346  0.2756  1749.8665  0.191734 -441.511807 -441.500270 -441.499326 -441.550114  39.136 -2017.194824 -2029.507178 -2041.955074 -1871.357340
117956  gdb_117957                 CNC(=O)C(O)CCO       2.86109    0.790380    0.662060   3.2626   73.44 -0.2527  0.0195  0.2722  1705.9532  0.168999 -477.448046 -477.437090 -477.436146 -477.485400  37.803 -1840.850990 -1851.750194 -1863.012098 -1707.530428
117957  gdb_117958                 CNC(=O)C(O)COC       1.95333    1.222800    0.789260   4.2296   73.65 -0.2505  0.0267  0.2771  1467.8178  0.169151 -477.444854 -477.434177 -477.433233 -477.481522  36.844 -1838.847981 -1849.922260 -1861.184164 -1705.096948
117958  gdb_117959                 CNC(=O)N(C)CCO       3.17745    0.917530    0.801090   2.5213   77.46 -0.2224  0.0691  0.2915  1508.5500  0.180911 -457.569830 -457.558369 -457.557425 -457.608149  38.672 -1905.000607 -1916.471472 -1928.326372 -1765.548027
117959  gdb_117960                 COC(=N)C(C)CCO       3.70465    0.710900    0.644120   2.4556   80.26 -0.2585  0.0338  0.2923  1789.6206  0.192177 -441.488666 -441.477487 -441.476542 -441.525879  39.050 -2002.673638 -2015.210641 -2027.657909 -1856.149659
117960  gdb_117961                 COC(=N)C(O)CCO       3.51185    0.854790    0.726140   4.2606   73.36 -0.2543  0.0396  0.2940  1570.7545  0.169555 -477.422719 -477.412386 -477.411442 -477.458611  36.898 -1824.958069 -1836.248211 -1847.510115 -1690.720089
117961  gdb_117962                 COC(=O)C(C)CCO       2.63354    0.830330    0.682920   2.1147   76.17 -0.2649  0.0176  0.2825  1687.9869  0.179611 -461.394404 -461.383117 -461.382173 -461.432469  38.296 -1955.794323 -1967.375002 -1979.229902 -1816.542546
117962  gdb_117963                 COC(=O)C(N)CCO       3.46811    0.831970    0.722960   3.5034   72.70 -0.2223  0.0158  0.2380  1589.1191  0.169450 -477.440533 -477.429767 -477.428823 -477.477276  37.387 -1836.136515 -1847.154945 -1858.416849 -1702.432545
117963  gdb_117964                 COC(=O)C(O)CCO       2.89455    0.821750    0.680000   1.7891   69.39 -0.2636  0.0024  0.2660  1647.8579  0.156340 -497.323063 -497.312274 -497.311330 -497.360098  36.719 -1774.693971 -1784.809416 -1795.478324 -1647.910798
117964  gdb_117965                 CN(CCO)C(=O)OC       3.07386    0.949170    0.833360   1.4485   73.57 -0.2308  0.0644  0.2951  1456.0118  0.168916 -477.451572 -477.440497 -477.439553 -477.489092  37.154 -1843.063586 -1853.888117 -1865.150021 -1709.847191
117965  gdb_117966                 COCC(C)C(=N)OC       3.93877    0.743520    0.673490   1.8604   81.23 -0.2465  0.0309  0.2773  1750.5438  0.191595 -441.481207 -441.470086 -441.469142 -441.518295  38.602 -1997.993049 -2010.566446 -2023.014342 -1851.390631
117966  gdb_117967                 COCC(C)C(=O)CO       3.62804    0.709390    0.674930   2.5635   76.73 -0.2595 -0.0274  0.2321  1747.6725  0.178933 -461.368144 -461.357066 -461.356122 -461.406008  38.036 -1939.315937 -1951.027765 -1962.882665 -1799.938030
117967  gdb_117968                 COCC(C)C(=O)OC       4.00783    0.749650    0.675500   0.7234   76.80 -0.2543  0.0149  0.2691  1725.4091  0.179306 -461.389125 -461.377927 -461.376983 -461.426776  37.762 -1952.481703 -1964.118230 -1975.973130 -1812.970137
117968  gdb_117969                 COCC(N)C(=O)OC       1.95697    1.187320    0.862520   1.0229   73.02 -0.2445  0.0133  0.2578  1436.7605  0.168740 -477.432022 -477.420991 -477.420047 -477.469476  37.174 -1830.795786 -1841.647926 -1852.909830 -1697.537974
117969  gdb_117970                 COCC(O)C(=N)OC       3.36542    0.869790    0.732140   3.8824   74.20 -0.2339  0.0136  0.2475  1577.8141  0.168350 -477.406903 -477.396246 -477.395302 -477.443600  37.061 -1815.033387 -1826.120216 -1837.382120 -1681.300551
117970  gdb_117971                 COCC(O)C(=O)CO       1.96910    1.142520    0.771110   2.4547   69.51 -0.2677 -0.0374  0.2302  1474.3632  0.155683 -497.295264 -497.284704 -497.283760 -497.331949  36.511 -1757.249848 -1767.508993 -1778.177901 -1630.247047
117971  gdb_117972                 COCC(O)C(=O)OC       1.98300    1.201420    0.828190   2.2964   69.44 -0.2610  0.0028  0.2638  1433.2767  0.156033 -497.312661 -497.301894 -497.300949 -497.350169  36.128 -1768.166622 -1778.295873 -1788.964153 -1641.680261
117972  gdb_117973                 OCCC(O)C(=O)CO       2.97054    0.764420    0.638390   0.6790   69.41 -0.2680 -0.0429  0.2250  1703.7545  0.155948 -497.301881 -497.291263 -497.290318 -497.338759  37.035 -1761.402075 -1771.624824 -1782.293105 -1634.520383
117973  gdb_117974                CC(C)(C)C(O)CCO       2.68144    0.845430    0.769900   0.2799   85.13 -0.2567  0.0665  0.3231  1642.0427  0.225325 -426.628800 -426.616903 -426.615959 -426.665699  43.832 -2238.870536 -2253.623272 -2267.850156 -2072.401183
117974  gdb_117975                CC(C)(O)C(O)CCO       2.72325    0.854230    0.778740   1.2553   78.12 -0.2482  0.0649  0.3131  1589.9338  0.201516 -462.559056 -462.547368 -462.546424 -462.595645  42.773 -2058.772315 -2071.878468 -2084.919360 -1905.223373
117975  gdb_117976                CC(CCO)C(C)(C)C       2.51674    0.847790    0.765010   1.3326   92.12 -0.2613  0.0742  0.3355  1685.8492  0.248969 -390.697119 -390.685027 -390.684083 -390.734264  44.946 -2418.074556 -2434.482661 -2449.895537 -2238.644633
117976  gdb_117977                CC(CCO)C(C)(C)O       2.61463    0.847350    0.761540   0.1585   85.18 -0.2605  0.0671  0.3276  1639.5354  0.225261 -426.628966 -426.617063 -426.616119 -426.665856  43.937 -2238.974702 -2253.723674 -2267.950558 -2072.499702
117977  gdb_117978                CCCC(C)C(C)(C)C       2.48983    0.847090    0.764200   0.0574   99.34 -0.2901  0.0760  0.3661  1755.8735  0.272397 -354.776936 -354.764653 -354.763709 -354.814110  46.221 -2604.493675 -2622.559659 -2639.158527 -2411.967011
117978  gdb_117979                CCCC(C)C(C)(C)O       2.57961    0.846710    0.762310   1.2907   92.40 -0.2597  0.0690  0.3287  1708.9121  0.248612 -390.708754 -390.696606 -390.695662 -390.745979  45.229 -2425.375623 -2441.748588 -2457.161464 -2245.995901
117979  gdb_117980                CCCC(O)C(C)(C)C       2.64897    0.844680    0.770600   1.3516   92.39 -0.2580  0.0678  0.3258  1711.4309  0.248724 -390.708436 -390.696335 -390.695391 -390.745424  45.110 -2425.176075 -2441.578533 -2456.991409 -2245.647633
117980  gdb_117981                CCCC(O)C(C)(C)O       2.68542    0.854730    0.779200   0.1576   85.32 -0.2458  0.0663  0.3121  1658.5449  0.224935 -426.639051 -426.627149 -426.626205 -426.675773  44.054 -2245.303131 -2260.052730 -2274.279614 -2078.722709
117981  gdb_117982                CCOC(C)C(C)(C)C       2.45768    0.969640    0.853650   0.9485   93.00 -0.2459  0.0770  0.3230  1588.6332  0.248160 -390.703943 -390.691791 -390.690847 -390.741311  44.784 -2422.356677 -2438.727132 -2454.140008 -2243.066689
117982  gdb_117983                CCOC(C)C(C)(C)O       2.50930    0.966870    0.852500   1.4298   85.81 -0.2459  0.0712  0.3170  1543.8775  0.224316 -426.633937 -426.621914 -426.620970 -426.671424  43.802 -2242.094050 -2256.767720 -2270.994604 -2075.993672
117983  gdb_117984                COCC(C)C(C)(C)C       2.61365    0.884470    0.798900   0.9528   92.98 -0.2499  0.0756  0.3255  1653.6717  0.248845 -390.692007 -390.680041 -390.679097 -390.728751  44.359 -2414.866730 -2431.353902 -2446.766778 -2235.185175
117984  gdb_117985                COCC(C)C(C)(C)O       2.66140    0.896350    0.807980   0.3860   85.90 -0.2478  0.0692  0.3170  1600.7719  0.224825 -426.624584 -426.612737 -426.611793 -426.661265  43.423 -2236.224958 -2251.009070 -2265.235954 -2069.618808
117985  gdb_117986                COCC(O)C(C)(C)C       2.33804    1.032910    0.877450   1.8955   85.72 -0.2560  0.0666  0.3226  1505.3829  0.224894 -426.619136 -426.607262 -426.606318 -426.656226  43.370 -2232.806289 -2247.573458 -2261.800342 -2066.456790
117986  gdb_117987                COCC(O)C(C)(C)O       2.88137    0.897600    0.822010   1.4307   79.07 -0.2595  0.0716  0.3311  1545.9614  0.201658 -462.555243 -462.543784 -462.542840 -462.591545  41.854 -2056.379623 -2069.629476 -2082.670368 -1902.650586
117987  gdb_117988                 CC(C#C)C(O)CCO       3.46508    0.730630    0.689060   0.9289   81.16 -0.2534  0.0519  0.3053  1697.4860  0.178632 -424.184136 -424.172838 -424.171894 -424.221055  40.309 -1960.525114 -1972.099517 -1983.954417 -1820.810235
117988  gdb_117989                 CC(C#N)C(O)CCO       3.49116    0.731940    0.689520   4.4652   75.96 -0.2741  0.0338  0.3079  1666.9355  0.168521 -440.292819 -440.281921 -440.280977 -440.329517  38.132 -1880.120503 -1891.056730 -1902.318634 -1746.644319
117989  gdb_117990                 CC(C#N)N(C)CCO       2.19697    1.050440    0.937460   4.4607   79.64 -0.2411  0.0240  0.2651  1394.3087  0.181026 -420.398762 -420.388198 -420.387254 -420.434811  37.871 -1934.329750 -1946.364118 -1958.219018 -1793.708749
117990  gdb_117991                 CC(CCO)C(C)C#C       2.17104    0.945590    0.692760   1.7192   88.18 -0.2577  0.0564  0.3142  1668.9772  0.202334 -388.257586 -388.246103 -388.245159 -388.294816  41.436 -2142.948883 -2156.184930 -2169.225822 -1990.314221
117991  gdb_117992                 CC(CCO)C(C)C#N       2.20790    0.944370    0.695600   4.6620   82.95 -0.2691  0.0379  0.3070  1641.0520  0.192127 -404.366766 -404.355623 -404.354679 -404.403884  39.346 -2062.856144 -2075.416364 -2087.864260 -1916.528575
117992  gdb_117993                 CC(CCO)C(N)C#N       3.39311    0.723360    0.687690   2.6990   79.57 -0.2666  0.0275  0.2941  1688.3404  0.181473 -420.410380 -420.399410 -420.398465 -420.446937  38.831 -1941.620150 -1953.399749 -1965.254022 -1801.317923
117993  gdb_117994                 CC(CCO)C(O)C#C       3.49123    0.725550    0.687140   2.6244   81.07 -0.2629  0.0309  0.2938  1693.9584  0.178690 -424.181833 -424.170564 -424.169620 -424.218564  40.236 -1959.079960 -1970.672562 -1982.527462 -1819.247110
117994  gdb_117995                 CC(CCO)C(O)C#N       3.48440    0.727060    0.688070   3.7674   75.86 -0.2741  0.0109  0.2850  1663.9698  0.168471 -440.288415 -440.277560 -440.276616 -440.324909  38.108 -1877.356953 -1888.320163 -1899.582067 -1743.752757
117995  gdb_117996                 CCCC(C)C(C)C#C       3.21069    0.764400    0.649560   0.6577   95.85 -0.2573  0.0574  0.3148  1819.6341  0.225746 -352.337533 -352.325859 -352.324915 -352.374657  42.736 -2329.449577 -2344.343504 -2358.570388 -2163.633462
117996  gdb_117997                 CCCC(C)C(C)C#N       3.22104    0.766210    0.649930   4.0793   90.45 -0.3081  0.0388  0.3469  1789.1411  0.215561 -368.447212 -368.435872 -368.434928 -368.484269  40.641 -2249.669966 -2263.884300 -2277.518188 -2090.189181
117997  gdb_117998                 CCCC(C)C(N)C#N       3.24934    0.768860    0.653830   4.8181   86.88 -0.2594  0.0256  0.2849  1760.7543  0.204622 -384.487969 -384.476762 -384.475818 -384.524788  40.246 -2126.641179 -2140.049791 -2153.090683 -1973.388421
117998  gdb_117999                 CCCC(C)C(O)C#C       3.30023    0.768960    0.658230   1.3349   88.70 -0.2629  0.0327  0.2956  1766.9667  0.202086 -388.262433 -388.250948 -388.250004 -388.299520  41.530 -2145.990419 -2159.225211 -2172.266103 -1993.266023
117999  gdb_118000                 CCCC(C)C(O)C#N       3.31875    0.769400    0.657940   3.4595   83.43 -0.2970  0.0126  0.3095  1738.1116  0.191873 -404.369376 -404.358287 -404.357343 -404.406245  39.422 -2064.493942 -2077.088048 -2089.535944 -1918.010124
118000  gdb_118001                 CCCC(N)C(N)C#N       3.32495    0.774740    0.659160   3.9978   83.57 -0.2376  0.0215  0.2591  1732.0995  0.193787 -400.534846 -400.523787 -400.522842 -400.571396  39.797 -2007.452747 -2020.065050 -2032.512319 -1860.408563
118001  gdb_118002                 CCCC(O)C(C)C#C       3.37765    0.769280    0.656070   1.7016   88.81 -0.2539  0.0531  0.3069  1774.6446  0.201820 -388.264040 -388.252471 -388.251527 -388.301275  41.700 -2146.998826 -2160.180907 -2173.221799 -1994.367302
118002  gdb_118003                 CCCC(O)C(C)C#N       3.39499    0.769400    0.656320   5.0067   83.54 -0.2821  0.0351  0.3171  1746.0518  0.191737 -404.373055 -404.361898 -404.360954 -404.410016  39.530 -2066.802548 -2079.353983 -2091.801879 -1920.376460
118003  gdb_118004                 CCCC(O)C(N)C#N       3.49073    0.768010    0.659080   3.9364   80.27 -0.2695  0.0277  0.2972  1721.3681  0.181074 -420.416627 -420.405649 -420.404705 -420.453216  38.992 -1945.540199 -1957.314778 -1969.169678 -1805.258052
118004  gdb_118005                 CCCC(O)C(O)C#C       3.48567    0.771470    0.663180   0.1215   81.72 -0.2524  0.0303  0.2827  1723.8687  0.178384 -424.187564 -424.176290 -424.175346 -424.224332  40.393 -1962.676215 -1974.265678 -1986.120578 -1822.866582
118005  gdb_118006                 CCCC(O)C(O)C#N       3.50978    0.770710    0.662330   4.0235   76.56 -0.2786  0.0099  0.2885  1697.1390  0.168171 -440.293786 -440.282935 -440.281991 -440.330257  38.274 -1880.727304 -1891.693024 -1902.954928 -1747.108675
118006  gdb_118007                 CCCN(C)C(C)C#N       3.35599    0.807990    0.687850   4.1343   87.86 -0.2321  0.0331  0.2652  1698.3386  0.203966 -384.473701 -384.462606 -384.461662 -384.510500  39.566 -2117.687880 -2131.166774 -2144.207666 -1964.422572
118007  gdb_118008                 CCOC(C)C(C)C#C       3.23531    0.848920    0.710230   1.0496   89.24 -0.2491  0.0566  0.3057  1662.0797  0.201568 -388.262368 -388.250875 -388.249930 -388.299697  41.245 -2145.949631 -2159.179403 -2172.219667 -1993.377092
118008  gdb_118009                 CCOC(C)C(C)C#N       3.24019    0.851470    0.710970   3.9760   83.95 -0.2664  0.0378  0.3042  1632.0243  0.191340 -404.371363 -404.360219 -404.359275 -404.408493  39.172 -2065.740803 -2078.300395 -2090.748291 -1919.420764
118009  gdb_118010                 CCOC(C)C(N)C#N       1.92176    1.156600    0.879510   3.1327   79.88 -0.2621  0.0339  0.2960  1442.3245  0.180771 -420.414133 -420.403168 -420.402224 -420.451033  38.534 -1943.975191 -1955.757928 -1967.612828 -1803.888200
118010  gdb_118011                 CCOC(C)C(O)C#C       1.91575    1.158080    0.883520   2.4278   80.92 -0.2562  0.0415  0.2977  1444.8792  0.178366 -424.185225 -424.174139 -424.173194 -424.222086  39.622 -1961.208471 -1972.915906 -1984.770179 -1821.457197
118011  gdb_118012                 CCOC(C)C(O)C#N       1.93382    1.161540    0.890030   4.3558   76.10 -0.2743  0.0218  0.2961  1415.8719  0.168097 -440.292955 -440.282222 -440.281278 -440.329686  37.543 -1880.205844 -1891.245610 -1902.507514 -1746.750368
118012  gdb_118013                 COCC(C)C(C)C#C       3.33281    0.802220    0.678240   1.4273   89.27 -0.2542  0.0550  0.3091  1711.3169  0.201899 -388.251908 -388.240458 -388.239513 -388.288857  40.983 -2139.385886 -2152.642642 -2165.682906 -1986.574895
118013  gdb_118014                 COCC(C)C(C)C#N       3.34469    0.804070    0.678720   4.6980   83.92 -0.2656  0.0360  0.3016  1681.3505  0.191662 -404.361114 -404.349980 -404.349036 -404.398028  38.912 -2059.309463 -2071.875331 -2084.323227 -1912.853882
118014  gdb_118015                 COCC(C)C(N)C#N       3.44187    0.803580    0.681810   3.4811   80.63 -0.2567  0.0260  0.2827  1655.9621  0.180924 -420.405518 -420.394523 -420.393579 -420.442216  38.410 -1938.569201 -1950.333113 -1962.188013 -1798.355453
118015  gdb_118016                 COCC(C)C(O)C#C       3.43490    0.806310    0.686130   0.4403   82.03 -0.2522  0.0297  0.2819  1660.1986  0.178279 -424.176709 -424.165463 -424.164519 -424.213466  39.778 -1955.864604 -1967.471638 -1979.326538 -1816.048069
118016  gdb_118017                 COCC(C)C(O)C#N       3.45232    0.807050    0.686010   3.7373   76.82 -0.2650  0.0092  0.2742  1631.5576  0.168035 -440.283115 -440.272261 -440.271317 -440.319634  37.685 -1874.031156 -1884.994993 -1896.256897 -1740.442647
118017  gdb_118018                 COCC(N)C(N)C#N       3.55854    0.804060    0.685970   4.7498   77.27 -0.2492  0.0309  0.2802  1632.4204  0.170178 -436.448965 -436.438096 -436.437151 -436.485476  37.911 -1817.228413 -1828.182211 -1839.443487 -1683.274695
118018  gdb_118019                 COCC(N)C(O)C#N       3.12264    0.952850    0.758290   5.6270   73.16 -0.2540  0.0196  0.2736  1476.7772  0.157803 -456.330677 -456.320285 -456.319340 -456.366598  36.663 -1755.272567 -1765.637134 -1776.305414 -1627.686182
118019  gdb_118020                 COCC(O)C(C)C#C       3.16662    0.902010    0.732440   0.7512   82.16 -0.2583  0.0444  0.3027  1567.5916  0.178745 -424.179712 -424.168695 -424.167751 -424.216240  39.426 -1957.749014 -1969.499747 -1981.354647 -1817.788779
118020  gdb_118021                 COCC(O)C(C)C#N       3.56710    0.812470    0.689990   6.1650   77.01 -0.2774  0.0398  0.3172  1629.3511  0.168532 -440.287785 -440.277116 -440.276172 -440.324073  37.326 -1876.961623 -1888.041549 -1899.303453 -1743.228160
118021  gdb_118022                 COCC(O)C(N)C#N       3.68404    0.811580    0.691820   5.0024   73.66 -0.2694  0.0261  0.2955  1605.0536  0.157757 -456.331610 -456.321039 -456.320095 -456.367818  36.856 -1755.858033 -1766.110275 -1776.779183 -1628.451743
118022  gdb_118023                 COCC(O)C(O)C#C       3.69399    0.813120    0.695090   1.7205   75.14 -0.2617  0.0288  0.2905  1609.5922  0.155110 -460.102358 -460.091524 -460.090580 -460.138686  38.223 -1772.875450 -1782.963285 -1793.632193 -1645.904651
118023  gdb_118024                 COCC(O)C(O)C#N       3.71966    0.812800    0.694580   5.1873   69.97 -0.2796  0.0078  0.2873  1582.5501  0.144749 -476.208303 -476.197831 -476.196887 -476.244454  36.192 -1690.752719 -1700.178532 -1710.254444 -1570.048226
118024  gdb_118025                 NC(C#N)C(O)CCO       2.72586    0.975610    0.749790   5.3846   72.36 -0.2508  0.0287  0.2795  1473.8453  0.158653 -456.343726 -456.333569 -456.332625 -456.379219  36.727 -1763.460932 -1773.972963 -1784.641871 -1635.605974
118025  gdb_118026                 NC(CCO)C(N)C#N       3.51830    0.732980    0.692170   1.9761   76.32 -0.2481  0.0219  0.2700  1655.6863  0.170570 -436.457236 -436.446353 -436.445409 -436.493873  38.375 -1822.418540 -1833.363552 -1844.625456 -1688.543888
118026  gdb_118027                 NC(CCO)C(O)C#N       3.38815    0.828990    0.788960   6.0637   72.46 -0.2594  0.0293  0.2887  1489.2721  0.158921 -456.342604 -456.332578 -456.331634 -456.377979  36.314 -1762.756867 -1773.351102 -1784.020010 -1634.827862
118027  gdb_118028                 OCCC(O)C(O)C#C       3.54411    0.769900    0.661710   1.2643   74.31 -0.2546  0.0287  0.2832  1654.1046  0.154982 -460.107319 -460.096260 -460.095316 -460.143941  39.108 -1775.988522 -1785.935167 -1796.604075 -1649.202211
118028  gdb_118029                 OCCC(O)C(O)C#N       3.56673    0.769440    0.661100   3.7078   69.21 -0.2746  0.0081  0.2827  1626.8937  0.144754 -476.213322 -476.202690 -476.201746 -476.249659  36.979 -1693.902187 -1703.227598 -1713.303510 -1573.314410
118029  gdb_118030                 CC(C=O)C(O)CCO       3.26872    0.687430    0.676540   3.1385   75.89 -0.2411 -0.0199  0.2212  1742.5145  0.178670 -461.362466 -461.351129 -461.350185 -461.400374  39.120 -1935.752941 -1947.302244 -1959.157144 -1796.402645
118030  gdb_118031                 CC(C=O)N(C)CCO       2.40343    0.960960    0.885910   2.3677   79.62 -0.2343 -0.0301  0.2041  1453.9138  0.191262 -441.472221 -441.461349 -441.460405 -441.508869  38.648 -1992.354253 -2005.083900 -2017.531796 -1845.475731
118031  gdb_118032                 CC(CCO)C(C)C=O       2.13279    0.913610    0.675010   3.9899   83.09 -0.2444 -0.0179  0.2265  1696.4345  0.202084 -425.435048 -425.423482 -425.422537 -425.473060  40.354 -2117.632032 -2130.815369 -2143.855633 -1965.232059
118032  gdb_118033                 CC(CCO)C(O)C=O       3.95529    0.695950    0.662090   2.9363   76.06 -0.2670 -0.0380  0.2290  1719.1758  0.179066 -461.366413 -461.355501 -461.354557 -461.403108  38.400 -1938.229719 -1950.045713 -1961.900613 -1798.118254
118033  gdb_118034                 CC(CCO)N(C)C=O       2.04609    0.982430    0.793800   2.6621   80.11 -0.2409  0.0310  0.2718  1539.7878  0.192002 -441.506495 -441.495346 -441.494402 -441.543642  38.936 -2013.861496 -2026.417324 -2038.865220 -1867.296102
118034  gdb_118035                 CCCC(C)C(C)C=O       3.22294    0.731860    0.627340   2.8149   90.51 -0.2434 -0.0169  0.2265  1858.7358  0.225523 -389.515278 -389.503493 -389.502549 -389.553431  41.644 -2304.310312 -2319.133957 -2333.360841 -2138.883879
118035  gdb_118036                 CCCC(C)C(O)C=O       3.24907    0.748190    0.647960   2.2751   83.77 -0.2684 -0.0379  0.2305  1788.2210  0.202627 -425.444990 -425.433870 -425.432925 -425.482141  39.682 -2123.870726 -2137.333932 -2150.374197 -1970.930468
118036  gdb_118037                 CCCC(C)N(C)C=O       2.00406    0.988720    0.795660   3.8652   87.32 -0.2381  0.0341  0.2722  1602.7706  0.215331 -405.586879 -405.575481 -405.574537 -405.624315  40.243 -2200.636412 -2214.813723 -2228.447611 -2041.137430
118037  gdb_118038                 CCCC(O)C(C)C=O       3.30255    0.738990    0.641570   3.0380   83.40 -0.2441 -0.0150  0.2290  1807.2975  0.202042 -425.444348 -425.432872 -425.431928 -425.481898  40.392 -2123.467866 -2136.707678 -2149.748570 -1970.777983
118038  gdb_118039                 CCCC(O)C(O)C=O       3.56390    0.740270    0.648940   2.3282   76.62 -0.2607 -0.0363  0.2244  1750.7815  0.179036 -461.374064 -461.363274 -461.362329 -461.410584  38.425 -1943.030790 -1954.923341 -1966.777613 -1802.809512
118039  gdb_118040                 CCOC(C)C(C)C=O       3.22148    0.811110    0.686150   3.1033   84.14 -0.2478 -0.0213  0.2265  1697.9015  0.201313 -425.438981 -425.427416 -425.426472 -425.477043  40.152 -2120.100025 -2133.283989 -2146.324881 -1967.731427
118040  gdb_118041                 CCOC(C)C(O)C=O       2.04709    1.150190    0.843770   3.1078   76.54 -0.2574 -0.0289  0.2285  1450.5492  0.178308 -461.367935 -461.357018 -461.356074 -461.404855  38.219 -1939.184788 -1950.997645 -1962.852545 -1799.214513
118041  gdb_118042                 COCC(C)C(C)C=O       3.34499    0.765180    0.654430   3.1247   83.98 -0.2462 -0.0192  0.2270  1749.6707  0.201683 -425.429879 -425.418321 -425.417377 -425.467776  39.909 -2114.388438 -2127.576795 -2140.617687 -1961.916301
118042  gdb_118043                 COCC(C)C(O)C=O       3.50770    0.774360    0.671700   1.9781   77.13 -0.2556 -0.0398  0.2158  1685.4147  0.178889 -461.359740 -461.348909 -461.347965 -461.396458  37.884 -1934.042351 -1945.909174 -1957.764074 -1793.945320
118043  gdb_118044                 COCC(C)N(C)C=O       2.66211    0.902210    0.825400   4.4682   81.35 -0.2349  0.0354  0.2703  1527.5906  0.191898 -441.499634 -441.488562 -441.487618 -441.536629  38.321 -2009.556157 -2022.160303 -2034.608199 -1862.895381
118044  gdb_118045                 COCC(O)C(C)C=O       3.81053    0.757470    0.659730   4.2348   76.66 -0.2421 -0.0157  0.2263  1704.7879  0.178860 -461.360085 -461.349107 -461.348163 -461.397028  38.135 -1934.258842 -1946.033421 -1957.888321 -1794.303000
118045  gdb_118046                 COCC(O)C(O)C=O       3.96421    0.770310    0.675760   2.7794   69.90 -0.2678 -0.0354  0.2324  1639.8688  0.155816 -497.289494 -497.279116 -497.278171 -497.325604  36.275 -1753.629121 -1764.002473 -1774.670753 -1626.265502
118046  gdb_118047                 OCCC(O)C(O)C=O       3.63490    0.829000    0.715030   3.8436   69.18 -0.2596 -0.0290  0.2305  1544.1813  0.156603 -497.300669 -497.290613 -497.289669 -497.336228  36.275 -1760.641534 -1771.216944 -1781.885852 -1632.932158
118047  gdb_118048                  CC(CCO)C(O)CO       3.46578    0.654340    0.625990   3.4948   78.34 -0.2543  0.0579  0.3122  1857.3939  0.203363 -462.549792 -462.538371 -462.537427 -462.587071  40.873 -2052.959072 -2066.232770 -2079.273662 -1899.843111
118048  gdb_118049                  CC(CO)C(C)CCO       2.32051    0.786920    0.619860   2.2105   85.84 -0.2611  0.0787  0.3399  1852.1505  0.226350 -426.618801 -426.606875 -426.605931 -426.656981  42.645 -2232.596073 -2247.330612 -2261.557496 -2066.930560
118049  gdb_118050                  CC(CO)C(O)CCO       3.63297    0.650540    0.626330   1.2716   78.53 -0.2574  0.0694  0.3268  1859.5976  0.202690 -462.550071 -462.538341 -462.537397 -462.587455  41.546 -2053.134147 -2066.213945 -2079.254837 -1900.084074
118050  gdb_118051                  CCC(C)C(C)CCO       3.27354    0.681090    0.593100   1.3518   93.06 -0.2610  0.0814  0.3425  1981.9573  0.249932 -390.696101 -390.684009 -390.683064 -390.733947  43.892 -2417.435752 -2433.843857 -2449.256106 -2238.445712
118051  gdb_118052                  CCC(C)C(C)COC       3.40746    0.708520    0.616820   0.9392   93.90 -0.2500  0.0851  0.3350  1945.2085  0.249332 -390.691542 -390.679316 -390.678372 -390.730167  43.500 -2414.574938 -2430.898957 -2446.311834 -2236.073728
118052  gdb_118053                  CCC(C)C(O)CCO       3.46926    0.683270    0.599410   0.3522   85.98 -0.2572  0.0722  0.3294  1933.4649  0.226133 -426.627837 -426.615908 -426.614964 -426.665511  42.790 -2238.266245 -2252.998901 -2267.225785 -2072.283212
118053  gdb_118054                  CCC(C)C(O)COC       2.78661    0.825300    0.672850   1.8074   86.47 -0.2551  0.0703  0.3254  1776.5089  0.225548 -426.618567 -426.606576 -426.605632 -426.656515  42.411 -2232.449236 -2247.142987 -2261.369871 -2066.638141
118054  gdb_118055                  CCC(O)C(C)CCO       3.31105    0.692800    0.602490   2.6995   86.10 -0.2605  0.0718  0.3323  1923.2052  0.226102 -426.627086 -426.615153 -426.614209 -426.664807  42.789 -2237.794985 -2252.525132 -2266.752016 -2071.841445
118055  gdb_118056                  CCC(O)C(C)COC       3.50469    0.718470    0.625500   0.4389   86.79 -0.2481  0.0727  0.3208  1887.7801  0.225793 -426.622708 -426.610826 -426.609882 -426.660228  42.290 -2235.047751 -2249.809900 -2264.036784 -2068.968082
118056  gdb_118057                  CCC(O)C(O)CCO       3.58920    0.687800    0.605550   1.3644   78.90 -0.2510  0.0663  0.3174  1882.1620  0.202394 -462.556036 -462.544329 -462.543384 -462.593394  41.662 -2056.877238 -2069.971468 -2083.011733 -1903.810850
118057  gdb_118058                  CCC(O)C(O)COC       3.82859    0.719640    0.634380   1.5424   79.78 -0.2598  0.0696  0.3294  1835.3431  0.202562 -462.552021 -462.540525 -462.539581 -462.589145  40.753 -2054.357789 -2067.584424 -2080.625316 -1901.144565
118058  gdb_118059                  CCCC(C)C(C)CC       3.18214    0.679290    0.596030   0.0571  100.34 -0.2901  0.0848  0.3749  2058.9359  0.273215 -354.776036 -354.763681 -354.762737 -354.814253  45.210 -2603.928917 -2621.949720 -2638.548588 -2412.056745
118059  gdb_118060                  CCCC(C)C(C)CO       3.25416    0.680950    0.595090   1.3582   93.12 -0.2617  0.0792  0.3409  1987.6517  0.249713 -390.698556 -390.686354 -390.685410 -390.736850  44.013 -2418.976286 -2435.315366 -2450.728242 -2240.267371
118060  gdb_118061                  CCCC(C)C(C)OC       3.31246    0.713890    0.617720   0.9662   93.73 -0.2472  0.0857  0.3329  1948.1750  0.249096 -390.696836 -390.684650 -390.683706 -390.734819  43.690 -2417.896971 -2434.246090 -2449.658967 -2238.992900
118061  gdb_118062                  CCCC(C)C(O)CC       3.26025    0.695010    0.604060   1.4062   93.35 -0.2601  0.0735  0.3335  1995.2464  0.249551 -390.707454 -390.695330 -390.694385 -390.745252  44.049 -2424.559862 -2440.947887 -2456.360135 -2245.539701
118062  gdb_118063                  CCCC(C)C(O)CO       3.31549    0.695830    0.603540   2.4367   85.76 -0.2548  0.0633  0.3181  1923.7497  0.226902 -426.631315 -426.619795 -426.618851 -426.668446  42.043 -2240.448721 -2255.438028 -2269.664912 -2074.124950
118063  gdb_118064                  CCCC(O)C(C)CC       3.41177    0.684630    0.601620   1.2794   93.32 -0.2594  0.0737  0.3331  2006.7463  0.249494 -390.707546 -390.695383 -390.694439 -390.745437  44.083 -2424.617592 -2440.981145 -2456.394021 -2245.655791
118064  gdb_118065                  CCCC(O)C(C)CO       3.50940    0.683540    0.600440   0.1881   86.03 -0.2567  0.0733  0.3300  1937.8386  0.226080 -426.629968 -426.618032 -426.617087 -426.667599  42.828 -2239.603466 -2254.331730 -2268.557987 -2073.593450
118065  gdb_118066                  CCCC(O)C(C)OC       2.68960    0.793750    0.699110   2.2333   86.39 -0.2513  0.0772  0.3285  1793.4214  0.225906 -426.628496 -426.616678 -426.615734 -426.666098  42.142 -2238.679773 -2253.482083 -2267.708967 -2072.651559
118066  gdb_118067                  CCCC(O)C(O)CC       3.52513    0.690170    0.607690   0.0657   86.17 -0.2485  0.0680  0.3166  1954.1823  0.225822 -426.636155 -426.624241 -426.623297 -426.673622  42.934 -2243.485865 -2258.227933 -2272.454818 -2077.372937
118067  gdb_118068                  CCCC(O)C(O)CO       3.66607    0.689310    0.606500   2.2083   78.94 -0.2605  0.0604  0.3209  1884.7271  0.203146 -462.559786 -462.548449 -462.547505 -462.596727  40.929 -2059.230397 -2072.556805 -2085.597698 -1905.902338
118068  gdb_118069                  CCOC(C)C(C)CC       3.11616    0.762250    0.649160   0.9381   93.89 -0.2454  0.0851  0.3305  1883.2488  0.248889 -390.702235 -390.690054 -390.689110 -390.740391  43.797 -2421.284892 -2437.637149 -2453.050025 -2242.489380
118069  gdb_118070                  CCOC(C)C(C)CO       3.15743    0.765160    0.650450   2.1767   86.74 -0.2470  0.0769  0.3240  1812.5021  0.225315 -426.623655 -426.611627 -426.610683 -426.661721  42.605 -2235.642002 -2250.312535 -2264.539419 -2069.904952
118070  gdb_118071                  CCOC(C)C(C)OC       3.23474    0.795540    0.675160   0.1154   87.23 -0.2470  0.0900  0.3371  1782.9596  0.224704 -426.620824 -426.608679 -426.607735 -426.659502  42.317 -2233.865524 -2248.462638 -2262.689522 -2068.512510
118071  gdb_118072                  CCOC(C)C(O)CC       2.19369    0.924970    0.766510   2.3234   86.42 -0.2500  0.0785  0.3286  1679.3468  0.225795 -426.633887 -426.622105 -426.621161 -426.671533  42.225 -2242.062674 -2256.887574 -2271.114458 -2076.062071
118072  gdb_118073                  CCOC(C)C(O)CO       2.23991    0.926990    0.771370   3.4530   78.97 -0.2447  0.0727  0.3174  1610.3203  0.203023 -462.557414 -462.546141 -462.545197 -462.594693  40.309 -2057.741946 -2071.108515 -2084.149407 -1904.625984
118073  gdb_118074                  COC(C)C(C)CCO       3.36906    0.712340    0.615820   0.6237   86.46 -0.2485  0.0796  0.3281  1875.4403  0.225707 -426.617021 -426.605065 -426.604121 -426.654755  42.415 -2231.479107 -2246.194821 -2260.421705 -2065.533725
118074  gdb_118075                  COC(C)C(O)CCO       2.72731    0.791030    0.697930   1.2401   79.09 -0.2512  0.0754  0.3266  1724.4619  0.202463 -462.548674 -462.537039 -462.536095 -462.586197  40.903 -2052.257517 -2065.396928 -2078.437820 -1899.294668
118075  gdb_118076                  COCC(C)C(C)CO       3.48984    0.708290    0.616030   0.3813   86.71 -0.2505  0.0780  0.3285  1875.9241  0.225978 -426.614190 -426.602215 -426.601271 -426.652173  42.251 -2229.702629 -2244.406420 -2258.633304 -2063.913497
118076  gdb_118077                  COCC(C)C(C)OC       3.46666    0.744710    0.643890   1.9448   87.30 -0.2492  0.0830  0.3322  1836.3779  0.225130 -426.611227 -426.599201 -426.598257 -426.649230  41.988 -2227.843320 -2242.515108 -2256.741992 -2062.066738
118077  gdb_118078                  COCC(C)C(O)CO       3.57805    0.718610    0.624910   2.1570   79.30 -0.2547  0.0621  0.3167  1817.2418  0.203088 -462.546313 -462.535033 -462.534089 -462.583142  40.302 -2050.775968 -2064.138145 -2077.179037 -1897.377628
118078  gdb_118079                  COCC(O)C(C)CO       3.77031    0.709880    0.624380   2.8663   79.45 -0.2549  0.0776  0.3324  1824.4465  0.202938 -462.546372 -462.534948 -462.534004 -462.583371  40.613 -2050.812991 -2064.084806 -2077.125699 -1897.521328
118079  gdb_118080                  COCC(O)C(C)OC       2.08796    0.991030    0.842840   2.1354   79.33 -0.2498  0.0809  0.3307  1551.6515  0.202165 -462.541653 -462.530036 -462.529092 -462.579329  40.409 -2047.851776 -2061.002482 -2074.043374 -1894.984936
118080  gdb_118081                  COCC(O)C(O)CO       4.02678    0.720600    0.634770   0.3669   72.55 -0.2592  0.0625  0.3216  1763.5824  0.179681 -498.475091 -498.464026 -498.463082 -498.511739  39.066 -1869.750289 -1881.469647 -1893.324547 -1729.353308
118081  gdb_118082                  OCCC(O)C(O)CO       3.73906    0.690030    0.606810   2.1315   71.75 -0.2569  0.0592  0.3161  1807.7637  0.179504 -498.479392 -498.468127 -498.467183 -498.516323  39.920 -1872.449205 -1884.043062 -1895.897962 -1732.229809
118082  gdb_118083                CC(CCO)C1(C)CC1       2.75972    0.855060    0.763250   1.4168   88.98 -0.2605  0.0805  0.3410  1635.7190  0.227102 -389.477053 -389.466008 -389.465064 -389.513619  41.061 -2280.323780 -2295.611782 -2309.838666 -2113.901491
118083  gdb_118084                CC(CCO)C1(C)CO1       2.70415    0.848890    0.792900   2.6076   81.83 -0.2585  0.0786  0.3371  1586.0888  0.202762 -425.407235 -425.396241 -425.395297 -425.443781  39.646 -2100.179124 -2113.721396 -2126.762288 -1946.859223
118084  gdb_118085                CC(CCO)C1(O)CC1       2.95959    0.850960    0.743210   0.6405   81.69 -0.2582  0.0703  0.3285  1604.4794  0.203407 -425.403977 -425.393191 -425.392247 -425.440441  39.992 -2098.134700 -2111.807493 -2124.848385 -1944.763343
118085  gdb_118086                CC1(CC1)C(O)CCO       2.90137    0.822790    0.789240   0.2390   82.00 -0.2570  0.0693  0.3263  1597.8890  0.203310 -425.408146 -425.397201 -425.396257 -425.444453  40.045 -2100.750785 -2114.323805 -2127.364697 -1947.280909
118086  gdb_118087                CC1(CN1)C(O)CCO       3.14828    0.872610    0.758820   1.7111   78.70 -0.2468  0.0712  0.3180  1559.4085  0.192944 -441.455347 -441.445017 -441.444073 -441.490892  38.284 -1981.765666 -1994.835423 -2007.283319 -1834.195002
118087  gdb_118088                CC1(CO1)C(O)CCO       3.17952    0.877790    0.761190   1.4617   74.89 -0.2591  0.0804  0.3395  1536.2755  0.179970 -461.337581 -461.327257 -461.326312 -461.373211  37.762 -1920.137379 -1932.322349 -1944.176622 -1779.357618
118088  gdb_118089                CCCC(C)C1(C)CC1       2.67109    0.830780    0.782110   0.0990   96.20 -0.2610  0.0835  0.3446  1708.8941  0.250363 -353.560529 -353.549197 -353.548253 -353.597092  42.439 -2469.038955 -2485.924594 -2501.337470 -2289.499844
118089  gdb_118090                CCCC(C)C1(C)CO1       2.76652    0.874690    0.778790   1.6945   89.14 -0.2570  0.0849  0.3419  1643.2092  0.226567 -389.484934 -389.473893 -389.472948 -389.521600  40.691 -2285.269179 -2300.559691 -2314.785947 -2118.909640
118090  gdb_118091                CCCC(C)C1(O)CC1       2.79131    0.842900    0.785250   1.2451   89.29 -0.2349  0.0674  0.3024  1656.8007  0.225715 -389.484806 -389.473298 -389.472354 -389.522013  41.854 -2285.188858 -2300.186323 -2314.413207 -2119.168802
118091  gdb_118092                CCCC(O)C1(C)CC1       2.86096    0.823000    0.789940   1.4199   89.24 -0.2574  0.0707  0.3281  1666.4796  0.226691 -389.487965 -389.476803 -389.475859 -389.524398  41.328 -2287.171159 -2302.385742 -2316.612626 -2120.665410
118092  gdb_118093                CCCC(O)C1(C)CN1       3.05641    0.864920    0.754740   1.8495   85.70 -0.2361  0.0569  0.2930  1636.8131  0.215663 -405.529884 -405.518901 -405.517957 -405.566215  40.324 -2164.871537 -2179.309264 -2192.943152 -2004.679157
118093  gdb_118094                CCCC(O)C1(C)CO1       3.12161    0.877220    0.763900   1.6919   82.19 -0.2600  0.0852  0.3452  1604.1380  0.203345 -425.417495 -425.406942 -425.405997 -425.453330  39.053 -2106.617366 -2120.436370 -2133.476634 -1952.851306
118094  gdb_118095                CCCC(O)C1(O)CC1       3.03494    0.833060    0.787750   2.0873   82.31 -0.2536  0.0630  0.3167  1615.9747  0.203547 -425.415818 -425.405240 -425.404296 -425.451524  39.631 -2105.565034 -2119.368349 -2132.409241 -1951.718025
118095  gdb_118096                CCOC(C)C1(C)CC1       2.62412    1.023820    0.844200   1.0921   89.99 -0.2459  0.0853  0.3312  1530.1319  0.226423 -389.483203 -389.472190 -389.471246 -389.519512  40.805 -2284.182961 -2299.491043 -2313.717927 -2117.599402
118096  gdb_118097                CCOC(C)C1(C)CN1       2.66806    0.934800    0.866760   2.1450   86.38 -0.2400  0.0726  0.3127  1532.8791  0.214890 -405.524684 -405.513648 -405.512704 -405.561311  40.075 -2161.608490 -2176.012959 -2189.646847 -2001.601853
118097  gdb_118098                CCOC(C)C1(C)CO1       2.75143    0.922980    0.862070   1.6387   82.60 -0.2518  0.0836  0.3354  1521.1153  0.202191 -425.408953 -425.398023 -425.397079 -425.445519  39.352 -2101.257185 -2114.839617 -2127.880509 -1947.949833
118098  gdb_118099                CCOC(C)C1(O)CC1       2.67122    1.025300    0.842560   1.5485   82.66 -0.2475  0.0739  0.3213  1483.2274  0.202544 -425.408408 -425.397603 -425.396659 -425.444617  39.798 -2100.915192 -2114.576063 -2127.616955 -1947.383820
118099  gdb_118100                COCC(C)C1(C)CC1       2.82812    0.864140    0.820210   0.9957   89.79 -0.2501  0.0857  0.3358  1606.5267  0.226793 -389.475085 -389.464063 -389.463119 -389.511268  40.574 -2279.088843 -2294.391277 -2308.618161 -2112.426217
118100  gdb_118101                COCC(C)C1(C)CO1       2.88285    0.926430    0.808680   1.1690   82.35 -0.2500  0.0855  0.3355  1544.2532  0.202409 -425.400808 -425.389840 -425.388896 -425.437526  39.132 -2096.146124 -2109.704711 -2122.745603 -1942.934154
118101  gdb_118102                COCC(C)C1(O)CC1       2.96652    0.874480    0.819710   0.3991   82.75 -0.2478  0.0723  0.3201  1556.9038  0.202783 -425.402162 -425.391336 -425.390392 -425.438188  39.573 -2096.995771 -2110.643464 -2123.684356 -1943.349565
118102  gdb_118103                COCC(O)C1(C)CC1       2.24074    1.116760    0.941620   1.8021   82.33 -0.2557  0.0678  0.3236  1411.1928  0.202977 -425.399099 -425.388218 -425.387273 -425.435469  39.506 -2095.073711 -2108.686891 -2121.727156 -1941.643368
118103  gdb_118104                COCC(O)C1(C)CN1       2.44330    1.130370    0.900870   2.6385   79.00 -0.2339  0.0650  0.2989  1399.1142  0.192301 -441.442472 -441.431926 -441.430982 -441.478252  38.388 -1973.686487 -1986.620703 -1999.068599 -1826.263288
118104  gdb_118105                COCC(O)C1(C)CO1       2.81642    1.061750    0.859220   1.2983   75.31 -0.2593  0.0794  0.3387  1407.6766  0.179788 -461.329523 -461.319285 -461.318341 -461.365099  37.148 -1915.080912 -1927.319847 -1939.174747 -1774.267265
118105  gdb_118106                COCC(O)C1(O)CC1       2.29741    1.134920    0.925340   0.8101   75.30 -0.2530  0.0616  0.3146  1375.6594  0.179596 -461.326180 -461.315668 -461.314723 -461.362096  38.058 -1912.983149 -1925.050147 -1936.904420 -1772.382855
118106  gdb_118107                OCCC(O)C1(O)CC1       3.07808    0.833240    0.786550   1.0191   75.05 -0.2553  0.0622  0.3176  1547.5996  0.180184 -461.336099 -461.325742 -461.324798 -461.371643  38.343 -1919.207411 -1931.371673 -1943.226573 -1778.373684
118107  gdb_118108                  CC(CCO)C1CC1C       2.43161    0.858170    0.694270   1.2246   89.59 -0.2610  0.0808  0.3417  1724.0683  0.227208 -389.479736 -389.468559 -389.467615 -389.516493  40.859 -2282.007387 -2297.212558 -2311.439442 -2115.704952
118108  gdb_118109                  CC(CCO)C1CC1O       2.50928    0.877950    0.709230   2.9806   82.25 -0.2505  0.0741  0.3246  1647.6642  0.203799 -425.404002 -425.393182 -425.392238 -425.440426  39.527 -2098.150388 -2111.801846 -2124.842738 -1944.753930
118109  gdb_118110                  CC(CCO)C1CN1C       2.54983    0.867030    0.704500   2.5274   86.40 -0.2203  0.0781  0.2984  1678.0295  0.215394 -405.510819 -405.499800 -405.498856 -405.547478  39.879 -2152.908078 -2167.323215 -2180.957103 -1992.921521
118110  gdb_118111                  CC(CCO)C1OC1C       2.61892    0.817870    0.685390   1.7636   82.49 -0.2568  0.0770  0.3337  1708.7528  0.203037 -425.408033 -425.396994 -425.396049 -425.445087  39.324 -2100.679876 -2114.193910 -2127.234175 -1947.678749
118111  gdb_118112                  CC(CCO)N1CC1C       2.04788    1.091770    0.799180   1.4983   86.38 -0.2243  0.0810  0.3054  1531.8001  0.215447 -405.515973 -405.505110 -405.504166 -405.552028  39.965 -2156.142259 -2170.655287 -2184.289176 -1995.776687
118112  gdb_118113                  CC1CC1C(O)CCO       3.45458    0.735960    0.664820   0.3420   82.69 -0.2555  0.0731  0.3286  1762.7923  0.203510 -425.407314 -425.396237 -425.395293 -425.444128  39.783 -2100.228697 -2113.718886 -2126.759778 -1947.076968
118113  gdb_118114                  CC1NC1C(O)CCO       3.39181    0.737550    0.673110   1.4137   79.42 -0.2447  0.0696  0.3143  1738.4509  0.192259 -441.450115 -441.439206 -441.438261 -441.486982  38.875 -1978.482539 -1991.188968 -2003.636237 -1831.741442
118114  gdb_118115                  CC1OC1C(O)CCO       3.25028    0.747260    0.689360   1.7007   75.72 -0.2571  0.0655  0.3226  1702.8808  0.179397 -461.332959 -461.322147 -461.321203 -461.369813  38.146 -1917.237033 -1929.115778 -1940.970678 -1777.225342
118115  gdb_118116                  CCCC(C)C1CC1C       3.03102    0.740210    0.669890   0.1114   97.00 -0.2609  0.0863  0.3472  1874.5965  0.250477 -353.559971 -353.548527 -353.547583 -353.596998  42.192 -2468.688804 -2485.504163 -2500.917039 -2289.440859
118116  gdb_118117                  CCCC(C)C1CC1O       3.10725    0.752320    0.679830   1.3676   89.88 -0.2525  0.0794  0.3319  1799.1283  0.226937 -389.483288 -389.472159 -389.471214 -389.520046  40.901 -2284.236299 -2299.471590 -2313.697847 -2117.934491
118117  gdb_118118                  CCCC(C)C1CN1C       3.15990    0.751890    0.677080   1.2961   93.74 -0.2191  0.0828  0.3019  1826.8078  0.238723 -369.591204 -369.579923 -369.578979 -369.628065  41.194 -2339.683622 -2355.712084 -2370.531964 -2166.708883
118118  gdb_118119                  CCCC(C)C1OC1C       2.94759    0.757520    0.689940   1.7217   90.04 -0.2560  0.0846  0.3406  1810.7458  0.226429 -389.488348 -389.477083 -389.476139 -389.525472  40.616 -2287.411495 -2302.561444 -2316.788328 -2121.339355
118119  gdb_118120                  CCCC(O)C1CC1C       3.40266    0.737970    0.667030   1.3539   90.04 -0.2545  0.0756  0.3301  1834.5501  0.226916 -389.487201 -389.475918 -389.474974 -389.524126  41.046 -2286.691742 -2301.830396 -2316.057280 -2120.494728
118120  gdb_118121                  CCCC(O)C1CC1O       3.66741    0.752090    0.675130   2.6615   82.61 -0.2522  0.0611  0.3133  1752.6098  0.204218 -425.413030 -425.402572 -425.401628 -425.448895  38.909 -2103.815539 -2117.694155 -2130.735047 -1950.068304
118121  gdb_118122                  CCCC(O)C1CN1C       3.54075    0.749960    0.677160   1.2890   86.87 -0.2244  0.0709  0.2953  1784.0971  0.215184 -405.518495 -405.507432 -405.506488 -405.555116  39.997 -2157.724837 -2172.112363 -2185.746251 -1997.714435
118122  gdb_118123                  CCCC(O)C1NC1C       3.32017    0.740230    0.676400   2.1717   86.76 -0.2426  0.0715  0.3141  1808.3836  0.215654 -405.530082 -405.518960 -405.518016 -405.567079  40.150 -2164.995784 -2179.346287 -2192.980175 -2005.221325
118123  gdb_118124                  CCCC(O)C1OC1C       3.17802    0.750370    0.692630   1.0476   83.04 -0.2561  0.0680  0.3240  1771.4560  0.202807 -425.413261 -425.402234 -425.401290 -425.450225  39.428 -2103.960493 -2117.482057 -2130.522949 -1950.902891
118124  gdb_118125                  CCOC(C)C1CC1C       2.00888    1.169290    0.861450   1.0751   90.25 -0.2435  0.0816  0.3251  1508.8171  0.226663 -389.480654 -389.469536 -389.468592 -389.517464  40.517 -2282.583440 -2297.825634 -2312.052518 -2116.314263
118125  gdb_118126                  CCOC(C)C1CC1O       2.07448    1.240940    0.879540   2.7681   82.83 -0.2213  0.0741  0.2955  1426.3309  0.203649 -425.406254 -425.395739 -425.394795 -425.442384  38.738 -2099.563538 -2113.406386 -2126.447278 -1945.982593
118126  gdb_118127                  CCOC(C)C1CN1C       2.09699    1.157570    0.875640   1.9840   86.95 -0.2141  0.0774  0.2914  1473.2317  0.214749 -405.511931 -405.500894 -405.499950 -405.548871  39.615 -2153.605868 -2168.009710 -2181.643598 -1993.795641
118127  gdb_118128                  CCOC(C)C1NC1C       2.56793    0.984120    0.841660   1.2901   86.69 -0.2432  0.0731  0.3162  1530.1720  0.215200 -405.519947 -405.508819 -405.507875 -405.557107  39.767 -2158.635980 -2172.982718 -2186.616606 -1998.963805
118128  gdb_118129                  CCOC(C)C1OC1C       2.56161    1.013820    0.847660   1.8387   82.79 -0.2506  0.0793  0.3299  1493.3344  0.202532 -425.403762 -425.392824 -425.391880 -425.440598  38.952 -2097.999785 -2111.577198 -2124.618090 -1944.861862
118129  gdb_118130                  CN1CC1C(O)CCO       3.59717    0.748050    0.675010   1.0795   79.56 -0.2262  0.0688  0.2950  1712.4648  0.191747 -441.438516 -441.427650 -441.426706 -441.475047  38.741 -1971.204062 -1983.937474 -1996.385371 -1824.252122
118130  gdb_118131                  COCC(C)C1CC1C       3.19279    0.771890    0.700540   0.9284   90.58 -0.2495  0.0873  0.3368  1764.5988  0.226805 -389.475002 -389.463840 -389.462896 -389.511712  40.367 -2279.036759 -2294.251343 -2308.478227 -2112.704831
118131  gdb_118132                  COCC(C)C1CC1O       3.27760    0.785360    0.711390   2.0794   83.48 -0.2476  0.0788  0.3264  1690.0516  0.203235 -425.397990 -425.387146 -425.386201 -425.434421  39.074 -2094.377803 -2108.014202 -2121.054466 -1940.985738
118132  gdb_118133                  COCC(C)C1CN1C       3.33642    0.784480    0.709010   1.3677   87.37 -0.2224  0.0847  0.3070  1716.5328  0.215049 -405.505826 -405.494836 -405.493892 -405.542365  39.358 -2149.774925 -2164.208260 -2177.842148 -1989.713067
118133  gdb_118134                  COCC(C)C1OC1C       3.15064    0.784690    0.719670   1.0355   83.58 -0.2528  0.0879  0.3407  1706.0121  0.202648 -425.402919 -425.391906 -425.390962 -425.439856  38.832 -2097.470795 -2111.001144 -2124.042036 -1944.396250
118134  gdb_118135                  COCC(C)N1CC1C       2.77853    1.029300    0.871230   2.0178   86.74 -0.2205  0.0810  0.3014  1462.9999  0.215110 -405.508254 -405.497399 -405.496455 -405.544297  39.399 -2151.298517 -2165.816566 -2179.450454 -1990.925415
118135  gdb_118136                  COCC(O)C1CC1C       2.66664    0.938180    0.766720   1.6202   83.14 -0.2528  0.0720  0.3247  1590.0012  0.202973 -425.398340 -425.387212 -425.386267 -425.435426  39.364 -2094.597432 -2108.055617 -2121.095882 -1941.616385
118136  gdb_118137                  COCC(O)C1CC1O       1.77219    1.556480    0.962860   1.4999   74.59 -0.2273  0.0646  0.2919  1284.0317  0.180996 -461.319433 -461.309342 -461.308398 -461.355180  36.971 -1908.749346 -1921.080525 -1932.935425 -1768.043003
118137  gdb_118138                  COCC(O)C1CN1C       2.70880    0.966950    0.783830   1.8067   80.02 -0.2240  0.0673  0.2913  1537.0386  0.191352 -441.429784 -441.418939 -441.417995 -441.466460  38.250 -1965.724653 -1978.471244 -1990.919140 -1818.863702
118138  gdb_118139                  COCC(O)C1NC1C       3.57145    0.772040    0.708830   1.7846   80.38 -0.2451  0.0759  0.3210  1695.6937  0.192469 -441.445760 -441.435110 -441.434166 -441.482431  37.902 -1975.749737 -1988.618692 -2001.066588 -1828.885648
118139  gdb_118140                  COCC(O)C1OC1C       3.52896    0.776790    0.720450   1.1576   76.70 -0.2620  0.0725  0.3345  1665.7121  0.179566 -461.328687 -461.318126 -461.317182 -461.365282  37.212 -1914.556314 -1926.592565 -1938.447465 -1774.382099
118140  gdb_118141                  OCCC(O)C1CC1O       2.30810    0.958270    0.768250   1.5257   75.18 -0.2522  0.0722  0.3245  1531.0721  0.180350 -461.326544 -461.316013 -461.315069 -461.362700  38.252 -1913.211563 -1925.266638 -1937.121538 -1772.761871
118141  gdb_118142                  CC(CCO)C1CCC1       3.15999    0.759380    0.643510   1.3068   89.63 -0.2610  0.0808  0.3418  1807.8455  0.228289 -389.481246 -389.470580 -389.469636 -389.517509  39.191 -2282.954926 -2298.480753 -2312.707637 -2116.342501
118142  gdb_118143                  CC(CCO)C1CCO1       3.08302    0.808070    0.678430   2.6122   82.48 -0.2414  0.0814  0.3228  1703.0260  0.204478 -425.405122 -425.394595 -425.393651 -425.441622  37.501 -2098.853198 -2112.688516 -2125.729408 -1945.504431
118143  gdb_118144                  CC(CCO)C1COC1       3.18662    0.764110    0.650370   2.6481   81.84 -0.2420  0.0708  0.3128  1741.7951  0.204552 -425.399199 -425.388694 -425.387750 -425.435712  37.349 -2095.136462 -2108.985585 -2122.026478 -1941.795853
118144  gdb_118145                  CCCC(C)C1CCC1       3.11897    0.760030    0.644680   0.0252   96.88 -0.2789  0.0867  0.3656  1878.7766  0.251713 -353.561257 -353.550391 -353.549447 -353.597643  40.449 -2469.495781 -2486.673840 -2502.086716 -2289.845602
118145  gdb_118146                  CCCC(C)C1CCO1       3.78494    0.741470    0.699350   1.5347   89.57 -0.2402  0.0815  0.3217  1774.9128  0.227949 -389.483537 -389.472805 -389.471861 -389.520470  38.677 -2284.392549 -2299.876961 -2314.103845 -2118.200555
118146  gdb_118147                  CCCC(C)C1COC1       3.14906    0.764250    0.651010   1.9998   89.05 -0.2412  0.0735  0.3146  1813.3985  0.227998 -389.479339 -389.468639 -389.467695 -389.515949  38.606 -2281.758266 -2297.262758 -2311.489642 -2115.363587
118147  gdb_118148                  CCCC(O)C1CCC1       3.45904    0.745210    0.645660   1.3804   89.84 -0.2546  0.0719  0.3265  1845.1077  0.228029 -389.488418 -389.477719 -389.476775 -389.524816  39.319 -2287.455420 -2302.960540 -2317.187424 -2120.927709
118148  gdb_118149                  CCCC(O)C1CCO1       4.19160    0.749620    0.720310   1.5529   82.61 -0.2519  0.0723  0.3242  1707.6482  0.204978 -425.415431 -425.405278 -425.404333 -425.451316  36.952 -2105.322188 -2119.392195 -2132.432459 -1951.587503
118149  gdb_118150                  CCCC(O)C1COC1       3.48247    0.755430    0.660270   2.5146   82.10 -0.2437  0.0630  0.3068  1765.8910  0.204326 -425.406289 -425.395782 -425.394837 -425.443050  37.405 -2099.585501 -2113.433369 -2126.473634 -1946.400514
118150  gdb_118151                  CCOC(C)C1CCC1       2.36759    1.006420    0.820480   1.0521   90.09 -0.2469  0.0838  0.3307  1571.8094  0.227646 -389.483962 -389.473304 -389.472360 -389.520530  38.894 -2284.659240 -2300.190088 -2314.416972 -2118.238206
118151  gdb_118152                  CCOC(C)C1CCO1       3.12675    0.881570    0.732420   1.4550   82.97 -0.2407  0.0821  0.3228  1630.3616  0.203713 -425.406443 -425.395874 -425.394930 -425.443393  37.290 -2099.682137 -2113.491100 -2126.531992 -1946.615749
118152  gdb_118153                  CCOC(C)C1COC1       2.30388    1.065860    0.846660   2.9110   82.40 -0.2353  0.0737  0.3091  1488.9186  0.204003 -425.401261 -425.390822 -425.389877 -425.437894  37.015 -2096.430385 -2110.320925 -2123.361189 -1943.165077
118153  gdb_118154                  CN(CCO)C1COC1       2.95965    0.919060    0.865210   1.5724   78.72 -0.2268  0.0654  0.2922  1452.8415  0.193844 -441.432333 -441.422418 -441.421474 -441.468509  35.695 -1967.324174 -1980.654347 -1993.102243 -1820.149468
118154  gdb_118155                  COCC(C)C1CCC1       3.40411    0.781950    0.668830   0.9855   90.44 -0.2501  0.0867  0.3368  1776.7709  0.227928 -389.475990 -389.465367 -389.464423 -389.512195  38.666 -2279.656738 -2295.209549 -2309.436433 -2113.007918
118155  gdb_118156                  COCC(C)C1CCO1       4.02358    0.775150    0.734030   1.0704   82.99 -0.2440  0.0839  0.3279  1660.6859  0.204227 -425.398385 -425.387935 -425.386991 -425.434882  36.889 -2094.625670 -2108.509306 -2121.550198 -1941.275020
118156  gdb_118157                  COCC(C)C1COC1       3.44763    0.784890    0.674430   2.1433   82.66 -0.2435  0.0736  0.3171  1713.9492  0.204074 -425.393864 -425.383354 -425.382410 -425.430439  36.884 -2091.788701 -2105.634687 -2118.675579 -1938.486998
118157  gdb_118158                  COCC(O)C1CCC1       2.36688    1.044400    0.761350   1.7793   82.96 -0.2559  0.0673  0.3232  1557.0924  0.204339 -425.399726 -425.389295 -425.388351 -425.435922  37.532 -2095.467159 -2109.362718 -2122.403610 -1941.927629
118158  gdb_118159                  COCC(O)C1CCO1       3.14782    0.908520    0.820570   1.0252   75.64 -0.2505  0.0706  0.3211  1503.3681  0.181313 -461.328055 -461.318140 -461.317196 -461.363853  35.175 -1914.159729 -1926.601350 -1938.456250 -1773.485389
118159  gdb_118160                  COCC(O)C1COC1       3.93454    0.777590    0.685200   3.2692   75.75 -0.2431  0.0749  0.3180  1662.6224  0.181014 -461.321444 -461.311336 -461.310392 -461.357888  35.272 -1910.011267 -1922.331778 -1934.186678 -1769.742297
118160  gdb_118161                  OCCC(O)C1CCC1       3.51274    0.743680    0.643920   0.1954   82.53 -0.2555  0.0699  0.3254  1774.1665  0.204656 -425.408568 -425.398089 -425.397144 -425.444803  38.040 -2101.015594 -2114.881033 -2127.921297 -1947.500537
118161  gdb_118162                  OCCC(O)C1CCO1       4.29925    0.746320    0.716820   1.5584   75.28 -0.2537  0.0709  0.3246  1639.0526  0.181562 -461.335394 -461.325452 -461.324508 -461.371081  35.699 -1918.765017 -1931.189695 -1943.044595 -1778.021024
118162  gdb_118163                  OCCC(O)C1COC1       3.52862    0.755110    0.659770   2.1345   74.85 -0.2449  0.0613  0.3062  1693.1140  0.180936 -461.326314 -461.316022 -461.315078 -461.362924  36.127 -1913.067236 -1925.272286 -1937.127186 -1772.902433
118163  gdb_118164                   CCCC(C)N=COC       2.08468    0.784500    0.600940   2.7684   91.79 -0.2469  0.0237  0.2706  1963.4177  0.214108 -405.555827 -405.544064 -405.543120 -405.594243  40.649 -2181.151003 -2195.099273 -2208.733161 -2022.266979
118164  gdb_118165                   COC=NC(C)CCO       2.72864    0.681310    0.573760   4.1723   84.23 -0.2407  0.0203  0.2611  1971.9708  0.191034 -441.472061 -441.460559 -441.459615 -441.510352  39.358 -1992.253851 -2004.588168 -2017.036064 -1846.406327
118165  gdb_118166                   COCC(C)N=COC       4.90590    0.576150    0.541560   2.4452   85.11 -0.2462  0.0231  0.2693  2099.8529  0.190542 -441.465427 -441.453914 -441.452970 -441.503743  38.861 -1988.090957 -2000.418371 -2012.866267 -1842.259120
118166  gdb_118167                   CC#CCC(C)CCO       5.28707    0.510080    0.489480   1.4814   91.89 -0.2411  0.0584  0.2994  2289.7383  0.202602 -388.270691 -388.258762 -388.257818 -388.309807  40.930 -2151.172388 -2164.128566 -2177.169458 -1999.721208
118167  gdb_118168                   CC#CCC(O)CCO       6.00282    0.514660    0.493600   0.2810   84.77 -0.2407  0.0523  0.2930  2237.6017  0.178752 -424.196480 -424.184692 -424.183748 -424.235839  39.852 -1968.271085 -1979.538009 -1991.392909 -1830.087328
118168  gdb_118169                   CCCC(C)CC#CC       5.15800    0.512650    0.492170   0.1907   99.38 -0.2397  0.0617  0.3014  2367.3203  0.226033 -352.350793 -352.338657 -352.337713 -352.390031  42.190 -2337.770347 -2352.374364 -2366.601248 -2173.280785
118169  gdb_118170                   CCCC(O)CC#CC       5.84063    0.517390    0.496460   1.1587   92.31 -0.2386  0.0552  0.2938  2314.6271  0.202139 -388.276401 -388.264402 -388.263458 -388.315870  41.126 -2154.755464 -2167.667717 -2180.708609 -2003.525795
118170  gdb_118171                   CCOC(C)CC#CC       1.90349    0.882880    0.637140   1.0118   91.53 -0.2367  0.0638  0.3004  1858.7912  0.201770 -388.271531 -388.259598 -388.258654 -388.310844  40.767 -2151.699496 -2164.653164 -2177.694056 -2000.371935
118171  gdb_118172                   COCC(C)CC#CC       5.51770    0.531870    0.510260   0.8179   92.70 -0.2410  0.0607  0.3017  2241.6265  0.202141 -388.265046 -388.253122 -388.252178 -388.304430  40.446 -2147.630100 -2160.589416 -2173.630308 -1996.347092
118172  gdb_118173                   COCC(O)CC#CC       4.39469    0.600930    0.547300   0.6518   85.66 -0.2474  0.0529  0.3004  2066.5852  0.178851 -424.192340 -424.180796 -424.179852 -424.231075  39.021 -1965.673198 -1977.093234 -1988.948134 -1827.097875
118173  gdb_118174                 CC(=O)CC(O)CCO       4.11758    0.642620    0.608860   2.9666   76.24 -0.2396 -0.0099  0.2296  1859.2892  0.178680 -461.376285 -461.365033 -461.364089 -461.414125  39.090 -1944.424488 -1956.027129 -1967.882029 -1805.031521
118174  gdb_118175         CC(CC[NH3+])CC([O-])=O       1.80870    1.327710    0.831210   6.8469   79.00 -0.2359  0.0386  0.2744  1426.2396  0.194647 -441.526711 -441.516657 -441.515713 -441.562710  36.951 -2026.547218 -2039.790168 -2052.238064 -1879.261443
118175  gdb_118176                 CC(CCO)CC(C)=O       3.89144    0.619330    0.584990   1.3495   83.03 -0.2432 -0.0094  0.2338  1966.2439  0.201824 -425.450685 -425.439017 -425.438073 -425.488978  40.525 -2127.444390 -2140.563721 -2153.604613 -1975.220747
118176  gdb_118177                 CC(CCO)CC(N)=O       4.06258    0.618990    0.595350   2.2189   79.43 -0.2450  0.0332  0.2782  1908.3542  0.191670 -441.522136 -441.510591 -441.509647 -441.560433  40.179 -2023.676364 -2035.983698 -2048.431594 -1877.832605
118177  gdb_118178                 CC(CCO)NC(C)=O       1.91674    1.007780    0.758600   2.5644   80.09 -0.2421  0.0351  0.2772  1598.6169  0.191498 -441.523229 -441.511651 -441.510707 -441.561962  39.892 -2024.362232 -2036.648858 -2049.096754 -1878.792066
118178  gdb_118179                 CC(CCO)NC(N)=O       2.46246    0.818880    0.696110   3.0890   76.37 -0.2428  0.0570  0.2998  1674.6704  0.181379 -457.584603 -457.573597 -457.572653 -457.621945  39.178 -1914.270798 -1926.027179 -1937.882079 -1774.205141
118179  gdb_118180                 CC(CCO)OC(C)=N       2.41605    0.868600    0.717200   2.0569   80.51 -0.2549  0.0329  0.2878  1661.5517  0.191477 -441.499784 -441.488578 -441.487634 -441.536970  39.393 -2009.650283 -2022.170343 -2034.618239 -1863.109362
118180  gdb_118181                 CC(CCO)OC(C)=O       2.44608    0.866370    0.716790   1.6104   76.12 -0.2656  0.0171  0.2827  1641.3231  0.178907 -461.405212 -461.393954 -461.393010 -461.443174  38.550 -1962.576441 -1974.175317 -1986.030217 -1823.260030
118181  gdb_118182                 CC(CCO)OC(N)=O       2.50493    0.870610    0.722170   2.2247   72.33 -0.2631  0.0568  0.3199  1600.9606  0.168900 -477.469546 -477.458768 -477.457823 -477.506289  38.047 -1854.342433 -1865.353334 -1876.614610 -1720.638463
118182  gdb_118183                 CCCC(C)CC(C)=O       3.83551    0.621270    0.587850   2.4159   90.37 -0.2415 -0.0080  0.2335  2040.9386  0.225187 -389.530722 -389.518835 -389.517890 -389.569225  41.806 -2314.001561 -2328.761200 -2342.987457 -2148.794756
118183  gdb_118184                 CCCC(C)CC(N)=O       4.00300    0.620210    0.600390   3.2864   86.78 -0.2432  0.0351  0.2782  1981.0624  0.214920 -405.602238 -405.590351 -405.589406 -405.641235  41.509 -2210.274323 -2224.144782 -2237.778043 -2051.754882
118184  gdb_118185                 CCCC(C)NC(C)=O       2.12060    0.877740    0.719340   3.3524   87.65 -0.2386  0.0387  0.2772  1743.4729  0.214913 -405.603008 -405.591258 -405.590314 -405.641705  41.127 -2210.757505 -2224.713933 -2238.347821 -2052.049811
118185  gdb_118186                 CCCC(C)NC(N)=O       2.41243    0.825410    0.698310   3.3390   83.69 -0.2411  0.0592  0.3003  1741.7853  0.204776 -421.664590 -421.653373 -421.652429 -421.702122  40.443 -2100.796593 -2114.198303 -2127.239195 -1947.735225
118186  gdb_118187                 CCCC(C)OC(C)=O       2.38488    0.876250    0.720640   1.8655   83.40 -0.2645  0.0199  0.2844  1704.7269  0.202467 -425.485463 -425.474047 -425.473103 -425.523339  39.767 -2149.267898 -2162.545361 -2175.586253 -1996.782584
118187  gdb_118188                 CCCC(C)OC(N)=O       2.44720    0.878930    0.725490   2.3296   79.61 -0.2638  0.0595  0.3233  1665.6612  0.192279 -441.549783 -441.538776 -441.537832 -441.586753  39.332 -2041.025106 -2053.670040 -2066.117936 -1894.348642
118188  gdb_118189         CCCC([NH3+])CC([O-])=O       4.19431    0.649150    0.586480   6.6221   79.72 -0.2445  0.0327  0.2772  1912.7276  0.193833 -441.533752 -441.523393 -441.522448 -441.569894  37.517 -2030.965509 -2044.017069 -2056.464337 -1883.769468
118189  gdb_118190                 CCCC(O)CC(C)=O       4.01876    0.647210    0.609730   3.5073   83.73 -0.2374 -0.0079  0.2295  1933.9691  0.202065 -425.456414 -425.444943 -425.443999 -425.494436  40.376 -2131.039389 -2144.282339 -2157.323231 -1978.645691
118190  gdb_118191                 CCCC(O)CC(N)=O       4.19786    0.649400    0.587340   3.7025   79.85 -0.2347  0.0367  0.2714  1921.2373  0.192614 -441.531616 -441.520722 -441.519778 -441.568570  39.305 -2029.625150 -2042.340992 -2054.788888 -1882.938646
118191  gdb_118192          CCC[NH+](C)CC([O-])=O       3.72791    0.686070    0.673730   5.2828   79.99 -0.2429  0.0209  0.2639  1782.5203  0.192647 -441.515279 -441.504652 -441.503708 -441.552070  37.598 -2019.373535 -2032.256922 -2044.704819 -1872.584747
118192  gdb_118193         CC[NH2+]C(C)CC([O-])=O       2.29255    0.973970    0.718530   6.4126   79.95 -0.2444  0.0331  0.2774  1608.4552  0.193224 -441.529545 -441.519148 -441.518204 -441.565680  37.479 -2028.325579 -2041.353293 -2053.801189 -1881.125145
118193  gdb_118194                 CCOC(C)CC(C)=O       1.88821    1.091850    0.821210   2.2717   83.31 -0.2370 -0.0054  0.2316  1548.8922  0.201445 -425.452756 -425.441174 -425.440230 -425.491350  40.166 -2128.743961 -2141.917258 -2154.958150 -1976.709198
118194  gdb_118195                 CCOC(C)CC(N)=O       2.27957    0.996840    0.735940   4.2599   80.16 -0.2335  0.0399  0.2734  1585.9383  0.191946 -441.526276 -441.515231 -441.514287 -441.563756  39.278 -2026.274252 -2038.895340 -2051.343236 -1879.917818
118195  gdb_118196          C[NH+](CCN)CC([O-])=O       3.75398    0.685600    0.674510   5.8356   76.27 -0.2424  0.0205  0.2629  1742.3889  0.182026 -457.555317 -457.544798 -457.543853 -457.592110  37.075 -1895.893569 -1907.955547 -1919.809820 -1755.483410
118196  gdb_118197                 CC(=O)CN(C)CCO       2.37780    0.947010    0.860320   4.1310   80.19 -0.2267 -0.0170  0.2097  1507.2022  0.191008 -441.483623 -441.472594 -441.471650 -441.521402  38.631 -1999.509110 -2012.140239 -2024.588135 -1853.340301
118197  gdb_118198                 CN(CCO)CC(=O)N       2.23860    1.201830    0.899150   2.7736   76.11 -0.2302  0.0236  0.2538  1348.3927  0.182327 -457.555694 -457.545461 -457.544516 -457.591478  37.269 -1896.130140 -1908.371586 -1920.225858 -1755.086825
118198  gdb_118199          C[NH+](CCO)CC([O-])=O       1.80841    1.424790    0.987360   4.6062   72.05 -0.2489  0.0098  0.2587  1277.7843  0.170058 -477.438031 -477.428246 -477.427302 -477.472998  35.609 -1834.566487 -1846.200504 -1857.462408 -1699.748061
118199  gdb_118200         C[NH2+]CC(C)CC([O-])=O       1.83431    1.191640    0.764410   6.5127   79.99 -0.2364  0.0360  0.2724  1528.2966  0.193853 -441.523392 -441.513111 -441.512167 -441.559250  37.059 -2024.464516 -2037.565021 -2050.012917 -1877.090262
118200  gdb_118201         C[NH2+]CC(O)CC([O-])=O       3.03210    0.848020    0.760450   7.1359   72.19 -0.2476  0.0266  0.2741  1543.6486  0.170868 -477.449192 -477.439344 -477.438400 -477.484866  35.422 -1841.570115 -1853.164599 -1864.426503 -1707.195338
118201  gdb_118202                 COCC(C)CC(C)=O       4.12085    0.645340    0.612400   3.3781   84.01 -0.2445 -0.0100  0.2345  1923.0834  0.201493 -425.445083 -425.433485 -425.432541 -425.483154  39.978 -2123.929085 -2137.092341 -2150.133233 -1971.566135
118202  gdb_118203                 COCC(C)CC(N)=O       4.26442    0.645100    0.627110   4.1282   80.37 -0.2456  0.0334  0.2789  1862.5269  0.191178 -441.516511 -441.504874 -441.503930 -441.555226  39.687 -2020.146626 -2032.396229 -2044.844126 -1874.565166
118203  gdb_118204                 COCC(C)NC(C)=O       2.79638    0.839010    0.721700   3.7990   81.38 -0.2361  0.0411  0.2772  1669.5116  0.191363 -441.518613 -441.507155 -441.506210 -441.557392  39.125 -2021.465650 -2033.827578 -2046.274846 -1875.924350
118204  gdb_118205                 COCC(C)NC(N)=O       3.02129    0.834470    0.721640   3.8780   77.20 -0.2390  0.0633  0.3023  1630.0092  0.181250 -457.580039 -457.569180 -457.568236 -457.616723  38.520 -1911.406847 -1923.255472 -1935.110372 -1770.928289
118205  gdb_118206                 COCC(C)OC(C)=N       3.06080    0.837210    0.728750   1.2789   81.57 -0.2510  0.0362  0.2873  1659.8465  0.191079 -441.490798 -441.479639 -441.478695 -441.528018  38.767 -2004.011487 -2016.561040 -2029.008936 -1857.491901
118206  gdb_118207                 COCC(C)OC(C)=O       3.10976    0.831670    0.728410   2.2364   77.12 -0.2595  0.0204  0.2800  1640.2588  0.178644 -461.396267 -461.385112 -461.384168 -461.434011  37.888 -1956.963373 -1968.626882 -1980.481782 -1817.510165
118207  gdb_118208                 COCC(C)OC(N)=O       3.22880    0.831720    0.731520   2.2628   73.31 -0.2577  0.0601  0.3179  1602.7527  0.168513 -477.460738 -477.450012 -477.449067 -477.497482  37.431 -1848.815334 -1859.858865 -1871.120141 -1715.111991
118208  gdb_118209         COCC([NH3+])CC([O-])=O       4.53004    0.678590    0.613900   6.7863   73.23 -0.2479  0.0307  0.2786  1789.5705  0.170190 -477.448583 -477.438523 -477.437578 -477.484345  35.660 -1841.187962 -1852.649414 -1863.910690 -1706.868406
118209  gdb_118210                 COCC(O)CC(C)=O       4.33171    0.678940    0.645070   3.7846   77.22 -0.2371 -0.0055  0.2315  1801.7984  0.178799 -461.372549 -461.361484 -461.360540 -461.410004  38.248 -1942.080114 -1953.800100 -1965.655000 -1802.445556
118210  gdb_118211                 COCC(O)CC(N)=O       4.61359    0.680710    0.616020   4.5266   73.52 -0.2341  0.0428  0.2768  1792.7130  0.169092 -477.447687 -477.437090 -477.436146 -477.484467  37.426 -1840.625714 -1851.750194 -1863.012098 -1706.944962
118211  gdb_118212                 NC(=O)CC(O)CCO       4.29058    0.642380    0.581650   2.1337   72.38 -0.2377  0.0330  0.2707  1853.4318  0.169371 -477.451396 -477.440791 -477.439847 -477.488038  37.971 -1842.953145 -1854.072604 -1865.334508 -1709.185796
118212  gdb_118213         [NH3+]C(CCO)CC([O-])=O       4.26281    0.645520    0.583600   6.8421   72.48 -0.2463  0.0303  0.2766  1839.6925  0.170357 -477.452706 -477.442548 -477.441604 -477.488727  36.268 -1843.775182 -1855.175138 -1866.437042 -1709.618150
118213  gdb_118214         [NH3+]CCC(O)CC([O-])=O       4.11032    0.761710    0.672660   8.3224   72.62 -0.2434  0.0357  0.2791  1646.3920  0.171405 -477.462344 -477.452778 -477.451834 -477.497386  35.233 -1849.823113 -1861.594555 -1872.856459 -1715.051750
118214  gdb_118215                  CC(C)CC(C)CCO       3.30553    0.596200    0.577560   1.3969   93.14 -0.2610  0.0773  0.3383  2105.4544  0.249376 -390.701071 -390.688808 -390.687864 -390.739603  44.033 -2420.554472 -2436.855273 -2452.268149 -2241.994903
118215  gdb_118216                  CC(C)CC(O)CCO       3.73981    0.593160    0.580960   0.2690   86.16 -0.2581  0.0687  0.3268  2060.6236  0.225915 -426.630398 -426.618471 -426.617527 -426.668351  42.757 -2239.873295 -2254.607207 -2268.834091 -2074.065337
118216  gdb_118217                  CC(C)OC(C)CCO       2.15752    0.853590    0.704010   1.7648   86.18 -0.2433  0.0758  0.3191  1753.6902  0.225184 -426.629014 -426.617053 -426.616109 -426.667152  42.725 -2239.004823 -2253.717399 -2267.944283 -2073.312954
118217  gdb_118218                  CC(O)CC(C)CCO       2.33714    0.727020    0.640760   1.6760   86.09 -0.2599  0.0726  0.3325  1894.6954  0.225930 -426.628330 -426.616363 -426.615419 -426.666606  42.813 -2238.575607 -2253.284418 -2267.511302 -2072.970334
118218  gdb_118219                  CC(O)CC(O)CCO       4.25866    0.616740    0.560280   3.9321   79.46 -0.2467  0.0549  0.3016  1997.2143  0.203199 -462.561654 -462.550375 -462.549431 -462.598600  40.872 -2060.402584 -2073.765388 -2086.806280 -1907.077662
118219  gdb_118220                  CCCC(C)CC(C)C       3.26153    0.598750    0.580160   0.0981  100.47 -0.2907  0.0797  0.3704  2180.5016  0.272782 -354.781176 -354.768717 -354.767773 -354.819800  45.289 -2607.154313 -2625.109855 -2641.708724 -2415.537537
118220  gdb_118221                  CCCC(C)CC(C)O       3.38655    0.605640    0.586260   1.3672   93.73 -0.2615  0.0715  0.3330  2112.9646  0.249275 -390.708128 -390.695881 -390.694937 -390.746989  44.093 -2424.982803 -2441.293644 -2456.706520 -2246.629685
118221  gdb_118222                  CCCC(C)OC(C)C       2.13325    0.862520    0.707910   1.0087   93.71 -0.2423  0.0809  0.3232  1815.6264  0.248389 -390.708728 -390.696495 -390.695550 -390.747185  44.038 -2425.359308 -2441.678935 -2457.091183 -2246.752676
118222  gdb_118223                  CCCC(O)CC(C)C       3.68206    0.595930    0.583880   1.2401   93.52 -0.2603  0.0705  0.3308  2135.9440  0.249269 -390.710302 -390.698155 -390.697211 -390.748403  44.047 -2426.347007 -2442.720600 -2458.133476 -2247.516982
118223  gdb_118224                  CCCC(O)CC(C)O       3.77726    0.596720    0.591310   2.6835   86.48 -0.2567  0.0658  0.3226  2073.4187  0.225762 -426.636731 -426.624903 -426.623959 -426.674298  42.824 -2243.847310 -2258.643344 -2272.870228 -2077.797133
118224  gdb_118225                  CCOC(C)CC(C)C       2.06586    0.863720    0.721890   0.9323   93.77 -0.2464  0.0797  0.3261  1806.4887  0.248681 -390.705293 -390.693066 -390.692122 -390.744007  43.805 -2423.203815 -2439.527206 -2454.940082 -2244.758453
118225  gdb_118226                  CCOC(C)CC(C)O       2.11603    0.918970    0.718610   1.1349   86.01 -0.2406  0.0768  0.3173  1699.9222  0.225244 -426.622783 -426.610924 -426.609980 -426.661420  42.578 -2235.094814 -2249.871396 -2264.098280 -2069.716072
118226  gdb_118227                  COCC(C)CC(C)C       3.52743    0.617950    0.602950   0.8909   93.99 -0.2504  0.0805  0.3308  2063.5956  0.249135 -390.696302 -390.684166 -390.683222 -390.734247  43.463 -2417.561881 -2433.942376 -2449.355252 -2238.633965
118227  gdb_118228                  COCC(C)CC(C)O       3.61647    0.622690    0.609010   2.3004   86.98 -0.2508  0.0706  0.3214  2000.1452  0.225509 -426.623314 -426.611381 -426.610436 -426.661404  42.297 -2235.428021 -2250.158168 -2264.384424 -2069.706032
118228  gdb_118229                  COCC(C)OC(C)C       2.03972    1.021380    0.748980   0.9567   87.42 -0.2394  0.0879  0.3272  1661.5095  0.224692 -426.620501 -426.608512 -426.607568 -426.658685  42.226 -2233.662839 -2248.357844 -2262.584728 -2067.999835
118229  gdb_118230                  COCC(O)CC(C)C       2.45835    0.751450    0.673930   1.7225   86.64 -0.2566  0.0708  0.3274  1860.9125  0.225662 -426.622195 -426.610311 -426.609366 -426.660157  42.237 -2234.725839 -2249.486733 -2263.712990 -2068.923528
118230  gdb_118231                  COCC(O)CC(C)O       4.15565    0.620890    0.619260   0.9230   80.30 -0.2506  0.0775  0.3281  1947.2794  0.202505 -462.552726 -462.541248 -462.540304 -462.589984  40.769 -2054.800183 -2068.038113 -2081.079005 -1901.671045
118231  gdb_118232                  CC(CCO)CC1CC1       3.77653    0.608050    0.573110   1.3991   89.89 -0.2610  0.0806  0.3416  2034.1284  0.227643 -389.477422 -389.466372 -389.465428 -389.514627  40.161 -2280.555331 -2295.840195 -2310.067079 -2114.534020
118232  gdb_118233                  CC(CCO)CC1CO1       4.98600    0.597180    0.556540   1.1376   82.98 -0.2631  0.0781  0.3412  1991.5845  0.203612 -425.400970 -425.390167 -425.389223 -425.437900  38.434 -2096.247780 -2109.909906 -2122.950798 -1943.168842
118233  gdb_118234                  CC(CCO)CN1CC1       3.98399    0.625310    0.589910   0.9925   87.16 -0.2311  0.0805  0.3116  1960.2750  0.215918 -405.512690 -405.501860 -405.500916 -405.549363  39.067 -2154.082147 -2168.615883 -2182.249771 -1994.104375
118234  gdb_118235                  CC(CCO)OC1CC1       2.97337    0.779630    0.651150   1.7399   83.06 -0.2377  0.0806  0.3183  1767.6230  0.203179 -425.400260 -425.389495 -425.388550 -425.437113  38.905 -2095.802249 -2109.488220 -2122.528485 -1942.674993
118235  gdb_118236                  CCCC(C)CC1CC1       4.54757    0.594840    0.552680   0.1504   97.23 -0.2683  0.0892  0.3575  2142.3135  0.250856 -353.557382 -353.546073 -353.545129 -353.594756  41.500 -2467.064184 -2483.964256 -2499.377132 -2288.033983
118236  gdb_118237                  CCCC(C)CC1CO1       3.75203    0.622780    0.585680   1.5936   90.29 -0.2616  0.0835  0.3452  2029.5340  0.227149 -389.480448 -389.469440 -389.468496 -389.517650  39.667 -2282.454173 -2297.765393 -2311.992277 -2116.430980
118237  gdb_118238                  CCCC(C)CN1CC1       4.60719    0.617610    0.572290   0.9164   94.27 -0.2291  0.0876  0.3168  2058.7661  0.239243 -369.591225 -369.580143 -369.579199 -369.628230  40.385 -2339.696799 -2355.850136 -2370.670016 -2166.812422
118238  gdb_118239                  CCCC(C)OC1CC1       2.92364    0.788280    0.656260   0.9799   90.66 -0.2347  0.0883  0.3230  1831.5864  0.226461 -389.479957 -389.468946 -389.468002 -389.517031  40.182 -2282.146067 -2297.455404 -2311.682288 -2116.042552
118239  gdb_118240                  CCCC(O)CC1CC1       5.03330    0.604760    0.568170   1.2270   90.12 -0.2537  0.0700  0.3237  2068.2191  0.227191 -389.484967 -389.473873 -389.472928 -389.522176  40.344 -2285.289887 -2300.547140 -2314.773397 -2119.271085
118240  gdb_118241                  CCCC(O)CC1CO1       4.45299    0.608590    0.583690   2.7654   83.28 -0.2595  0.0674  0.3270  2002.6847  0.203466 -425.408839 -425.398118 -425.397173 -425.445646  38.468 -2101.185649 -2114.899230 -2127.939495 -1948.029527
118241  gdb_118242                  CCCC(O)CN1CC1       5.14759    0.628610    0.587290   2.0372   87.35 -0.2291  0.0681  0.2972  1985.6715  0.215544 -405.518705 -405.507897 -405.506953 -405.555336  39.208 -2157.856614 -2172.404155 -2186.038043 -1997.852487
118242  gdb_118243                  CCOC(C)CC1CC1       2.33591    0.863590    0.697730   0.9364   90.49 -0.2458  0.0882  0.3341  1765.5506  0.226871 -389.481430 -389.470401 -389.469457 -389.518687  39.963 -2283.070387 -2298.368429 -2312.595313 -2117.081707
118243  gdb_118244                  CCOC(C)CC1CO1       2.38438    0.853610    0.688760   2.7627   83.06 -0.2496  0.0806  0.3302  1726.2689  0.202890 -425.403702 -425.392872 -425.391928 -425.441095  38.244 -2097.962135 -2111.607318 -2124.648210 -1945.173734
118244  gdb_118245                  CCOC(C)CN1CC1       2.08892    1.012900    0.755810   1.7740   87.87 -0.2250  0.0893  0.3143  1631.7998  0.215009 -405.513527 -405.502631 -405.501686 -405.550703  38.959 -2154.607372 -2169.099693 -2182.732953 -1994.945237
118245  gdb_118246                  COCC(C)CC1CC1       4.89253    0.619270    0.576530   0.9075   90.64 -0.2503  0.0888  0.3392  2016.1034  0.227137 -389.472237 -389.461213 -389.460269 -389.509224  39.685 -2277.301697 -2292.602876 -2306.829761 -2111.143589
118246  gdb_118247                  COCC(C)CC1CO1       4.14279    0.640660    0.607680   2.3716   83.81 -0.2532  0.0832  0.3364  1918.9454  0.203325 -425.395164 -425.384407 -425.383463 -425.432171  37.883 -2092.604463 -2106.295454 -2119.336346 -1939.573843
118247  gdb_118248                  COCC(C)CN1CC1       4.97968    0.643270    0.596880   1.7891   87.69 -0.2311  0.0860  0.3171  1935.5534  0.215541 -405.505468 -405.494680 -405.493735 -405.542098  38.551 -2149.550277 -2164.110369 -2177.743629 -1989.545522
118248  gdb_118249                  COCC(C)OC1CC1       4.83259    0.673090    0.619480   0.2259   84.16 -0.2376  0.0854  0.3230  1873.1806  0.202663 -425.391805 -425.380972 -425.380027 -425.428889  38.432 -2090.496660 -2104.139961 -2117.180225 -1937.514359
118249  gdb_118250                  COCC(O)CC1CC1       3.51972    0.727850    0.633630   0.7308   83.42 -0.2526  0.0834  0.3360  1830.5580  0.203793 -425.398981 -425.388274 -425.387330 -425.435667  38.398 -2094.999665 -2108.722032 -2121.762924 -1941.767615
118250  gdb_118251                  COCC(O)CC1CO1       2.73774    0.798160    0.669080   3.3431   76.43 -0.2596  0.0661  0.3256  1725.7567  0.179755 -461.320482 -461.310019 -461.309075 -461.357134  36.688 -1909.407603 -1921.505349 -1933.360249 -1769.269156
118251  gdb_118252                  COCC(O)CN1CC1       3.17954    0.821600    0.714510   1.7963   80.04 -0.2187  0.0697  0.2884  1657.1305  0.192221 -441.426498 -441.416011 -441.415067 -441.462814  37.436 -1963.662659 -1976.633897 -1989.081793 -1816.575804
118252  gdb_118253                  OCCC(O)CC1CC1       5.15756    0.601750    0.564890   0.1388   82.75 -0.2548  0.0683  0.3230  1993.5440  0.203799 -425.405121 -425.394236 -425.393291 -425.442197  39.077 -2098.852570 -2112.463240 -2125.503505 -1945.865248
118253  gdb_118254                  OCCC(O)CC1CO1       4.53563    0.606390    0.581430   1.8390   75.92 -0.2603  0.0655  0.3258  1926.8404  0.180071 -461.328927 -461.318417 -461.317473 -461.365592  37.194 -1914.706917 -1926.775170 -1938.630070 -1774.576627
118254  gdb_118255                  OCCC(O)CN1CC1       5.27437    0.625460    0.584020   1.1583   79.99 -0.2306  0.0667  0.2973  1911.7942  0.192159 -441.438839 -441.428246 -441.427302 -441.475344  37.924 -1971.406747 -1984.311470 -1996.759366 -1824.438492
118255  gdb_118256                   CCCC(C)OC=NC       2.57682    0.711220    0.584480   2.8011   91.86 -0.2433  0.0302  0.2735  2019.2133  0.214162 -405.560369 -405.548786 -405.547842 -405.598242  40.567 -2184.001149 -2198.062371 -2211.696259 -2024.776388
118256  gdb_118257                   CN=COC(C)CCO       2.62283    0.702440    0.579640   2.1677   84.28 -0.2465  0.0259  0.2724  1957.0305  0.190824 -441.480307 -441.468959 -441.468015 -441.518004  39.312 -1997.428290 -2009.859244 -2022.307140 -1851.208026
118257  gdb_118258                   COCC(C)OC=NC       3.05762    0.764440    0.672910   2.3685   84.44 -0.2464  0.0256  0.2721  1769.6966  0.190581 -441.470385 -441.459109 -441.458165 -441.507958  38.719 -1991.202146 -2003.678280 -2016.126176 -1844.904070
118258  gdb_118259                   CC(CCO)CCC#C       4.21523    0.544740    0.500020   1.9669   89.13 -0.2572  0.0586  0.3158  2182.7730  0.202467 -388.257962 -388.246417 -388.245473 -388.295842  40.902 -2143.184826 -2156.381968 -2169.422860 -1990.958045
118259  gdb_118260                   CC(CCO)CCC#N       4.26731    0.542280    0.498290   5.2899   83.99 -0.2717  0.0382  0.3099  2148.8293  0.192334 -404.366934 -404.355782 -404.354838 -404.404586  38.747 -2062.961565 -2075.516138 -2087.964034 -1916.969086
118260  gdb_118261                   CC(CCO)NCC#N       2.15236    0.928340    0.692730   6.0768   80.48 -0.2342  0.0345  0.2687  1633.1114  0.181261 -420.401978 -420.391210 -420.390265 -420.438877  37.935 -1936.347819 -1948.254175 -1960.108448 -1796.260200
118261  gdb_118262                   CC(CCO)OCC#C       2.15856    0.815910    0.620110   1.6937   81.97 -0.2516  0.0315  0.2830  1797.0406  0.178313 -424.175466 -424.164227 -424.163282 -424.213229  39.345 -1955.084611 -1966.696037 -1978.550310 -1815.899349
118262  gdb_118263                   CC(CCO)OCC#N       2.17346    0.813630    0.619310   4.0243   76.96 -0.2651  0.0090  0.2741  1767.4121  0.168019 -440.281487 -440.270612 -440.269668 -440.319076  37.291 -1873.009571 -1883.960231 -1895.222135 -1740.092497
118263  gdb_118264                   CCCC(C)CCC#C       4.13327    0.547180    0.502420   0.9236   96.50 -0.2562  0.0595  0.3158  2256.9646  0.225893 -352.338208 -352.326447 -352.325503 -352.376277  42.169 -2329.873146 -2344.712479 -2358.939363 -2164.650026
118264  gdb_118265                   CCCC(C)CCC#N       4.18380    0.544740    0.500770   4.3544   91.33 -0.3077  0.0393  0.3470  2222.9017  0.215798 -368.447348 -368.435991 -368.435047 -368.485141  40.005 -2249.755307 -2263.958973 -2277.592861 -2090.736369
118265  gdb_118266                   CCCC(C)NCC#N       2.27080    0.747230    0.589870   4.2721   87.94 -0.2424  0.0247  0.2671  1927.1502  0.204149 -384.483461 -384.472242 -384.471298 -384.521123  39.475 -2123.812368 -2137.213450 -2150.254342 -1971.088600
118266  gdb_118267                   CCCC(C)OCC#C       2.13687    0.822660    0.624050   1.2563   89.47 -0.2520  0.0352  0.2872  1858.2243  0.201552 -388.255275 -388.243777 -388.242833 -388.293313  40.642 -2141.498709 -2154.725344 -2167.766236 -1989.371075
118267  gdb_118268                   CCCC(C)OCC#N       1.96718    0.973740    0.736090   3.2232   83.20 -0.2812  0.0127  0.2939  1639.9356  0.191623 -404.363371 -404.352373 -404.351429 -404.400926  38.514 -2060.725751 -2073.376960 -2085.824856 -1914.672404
118268  gdb_118269                   CCCC(O)CCC#C       5.08587    0.539930    0.507030   1.4044   89.38 -0.2532  0.0600  0.3132  2209.8526  0.202435 -388.267265 -388.255889 -388.254945 -388.304575  40.871 -2149.022542 -2162.325733 -2175.366625 -1996.438081
118269  gdb_118270                   CCCC(O)CCC#N       5.18816    0.537550    0.505850   4.1338   84.33 -0.2817  0.0402  0.3219  2174.2950  0.192310 -404.376507 -404.365535 -404.364591 -404.413597  38.695 -2068.968709 -2081.636233 -2094.084129 -1922.623570
118270  gdb_118271                   CCOC(C)CCC#C       2.56912    0.743000    0.603510   1.7394   89.81 -0.2481  0.0616  0.3097  1899.9570  0.201833 -388.262441 -388.250978 -388.250034 -388.300224  40.651 -2145.995439 -2159.244036 -2172.284928 -1993.707790
118271  gdb_118272                   CCOC(C)CCC#N       2.54619    0.748180    0.604950   5.1108   84.67 -0.2650  0.0418  0.3068  1859.8031  0.191706 -404.371899 -404.360833 -404.359889 -404.409463  38.489 -2066.077148 -2078.685686 -2091.133582 -1920.029448
118272  gdb_118273                   CN(CCC#N)CCO       2.58224    0.781980    0.679270   3.6938   80.78 -0.2438  0.0289  0.2727  1693.3574  0.181787 -420.401448 -420.391010 -420.390065 -420.438120  36.917 -1936.015240 -1948.128673 -1959.982946 -1795.785176
118273  gdb_118274                   COCC(C)CCC#C       4.72078    0.559550    0.518950   1.0637   89.83 -0.2544  0.0576  0.3120  2141.7532  0.202214 -388.253082 -388.241633 -388.240689 -388.290617  40.337 -2140.122582 -2153.379965 -2166.420857 -1987.679311
118274  gdb_118275                   COCC(C)CCC#N       4.78461    0.557060    0.517280   3.9627   84.67 -0.2630  0.0370  0.2999  2107.5409  0.192081 -404.362008 -404.350952 -404.350008 -404.399327  38.186 -2059.870456 -2072.485269 -2084.933165 -1913.669017
118275  gdb_118276                   COCC(C)NCC#N       2.76504    0.750590    0.637400   4.8348   81.23 -0.2395  0.0281  0.2676  1782.3419  0.180943 -420.397599 -420.386812 -420.385868 -420.434490  37.413 -1933.599958 -1945.494391 -1957.349291 -1793.507318
118276  gdb_118277                   COCC(C)OCC#C       4.30291    0.620320    0.563240   0.5595   83.23 -0.2530  0.0337  0.2867  1974.7441  0.177823 -424.167002 -424.155695 -424.154751 -424.204932  38.858 -1949.773374 -1961.342130 -1973.197030 -1810.692907
118277  gdb_118278                   COCC(C)OCC#N       1.72988    1.324490    0.936740   2.9907   75.69 -0.2535  0.0154  0.2689  1353.8781  0.168148 -440.274822 -440.264139 -440.263195 -440.312071  36.713 -1868.827224 -1879.898365 -1891.160269 -1735.696797
118278  gdb_118279                   COCC(O)CCC#C       2.71017    0.701170    0.581670   2.1067   82.26 -0.2542  0.0603  0.3145  1913.8374  0.178726 -424.179051 -424.167925 -424.166981 -424.216293  39.095 -1957.334230 -1969.016565 -1980.871465 -1817.822037
118279  gdb_118280                   COCC(O)CCC#N       6.03456    0.555530    0.525740   5.4492   77.74 -0.2776  0.0404  0.3181  2047.5139  0.169025 -440.291993 -440.281420 -440.280475 -440.328683  36.557 -1879.602181 -1890.742348 -1902.003624 -1746.120976
118280  gdb_118281                   OCCC(O)CCC#C       5.20095    0.537540    0.504350   1.0959   81.97 -0.2546  0.0589  0.3135  2135.0623  0.179032 -424.187261 -424.176095 -424.175151 -424.224453  39.588 -1962.486079 -1974.143314 -1985.998214 -1822.942510
118281  gdb_118282                   OCCC(O)CCC#N       5.31129    0.535050    0.503140   4.5982   76.95 -0.2721  0.0389  0.3110  2099.5915  0.168895 -440.296296 -440.285537 -440.284593 -440.333263  37.409 -1882.302352 -1893.325802 -1904.587706 -1748.994967
118282  gdb_118283                   CC(CCO)CCC=O       4.58009    0.508840    0.475480   3.5310   84.21 -0.2485 -0.0194  0.2291  2262.4785  0.202516 -425.435692 -425.424205 -425.423261 -425.474012  39.598 -2118.036148 -2131.269058 -2144.309950 -1965.829447
118283  gdb_118284                   CC(CCO)CNC=O       4.52971    0.582560    0.566170   4.2014   80.57 -0.2505  0.0321  0.2826  1976.7207  0.192461 -441.509425 -441.498238 -441.497294 -441.547423  38.730 -2015.700098 -2028.232080 -2040.679976 -1869.668713
118284  gdb_118285                   CC(CCO)COC=O       5.82422    0.536140    0.510460   3.9226   77.37 -0.2734  0.0086  0.2820  2092.3928  0.179583 -461.381678 -461.370616 -461.369672 -461.419634  37.622 -1947.808644 -1959.530512 -1971.385412 -1808.488468
118285  gdb_118286                   CC(CCO)OCC=O       2.41057    0.721370    0.574920   2.0058   76.79 -0.2567 -0.0287  0.2281  1891.9414  0.177782 -461.356333 -461.344940 -461.343996 -461.395015  38.369 -1931.904428 -1943.418591 -1955.273491 -1793.039824
118286  gdb_118287                   CCCC(C)CCC=O       4.06281    0.518990    0.480530   2.9279   91.70 -0.2469 -0.0176  0.2293  2332.1372  0.225867 -389.515891 -389.504144 -389.503200 -389.554579  40.907 -2304.694975 -2319.542465 -2333.769349 -2139.604260
118287  gdb_118288                   CCCC(C)CNC=O       4.41990    0.583050    0.568490   3.6943   87.94 -0.2492  0.0336  0.2829  2056.5963  0.215922 -405.589642 -405.578260 -405.577316 -405.627711  39.981 -2202.370220 -2216.557571 -2230.191459 -2043.268450
118288  gdb_118289                   CCCC(C)COC=O       5.66972    0.539460    0.513840   4.1534   84.69 -0.2763  0.0100  0.2862  2167.7289  0.203011 -425.461918 -425.450647 -425.449703 -425.500034  38.893 -2134.493199 -2147.861651 -2160.902543 -1982.158486
118289  gdb_118290                   CCCC(C)OCC=O       2.34127    0.729020    0.578660   2.9061   84.10 -0.2549 -0.0265  0.2284  1957.1826  0.201270 -425.436552 -425.424996 -425.424052 -425.475186  39.603 -2118.575806 -2131.765417 -2144.806309 -1966.566143
118290  gdb_118291                   CCCC(O)CCC=O       5.18644    0.508340    0.481980   3.2881   84.85 -0.2470 -0.0172  0.2298  2293.2249  0.202340 -425.444900 -425.433529 -425.432584 -425.482908  39.608 -2123.814251 -2137.119951 -2150.160216 -1971.411767
118291  gdb_118292                   CCCC(O)CNC=O       4.24956    0.586630    0.536970   3.6975   81.39 -0.2470  0.0351  0.2821  2077.3103  0.192617 -441.519029 -441.508083 -441.507139 -441.556471  38.460 -2021.726694 -2034.409906 -2046.857802 -1875.346415
118292  gdb_118293                   CCCC(O)COC=O       5.63391    0.585370    0.552700   5.3486   77.51 -0.2707  0.0145  0.2852  2006.9240  0.179702 -461.387710 -461.376947 -461.376002 -461.424634  37.515 -1951.593778 -1963.503271 -1975.357544 -1811.626013
118293  gdb_118294                   CCOC(C)CCC=O       2.46440    0.711170    0.579550   3.4665   85.05 -0.2448 -0.0147  0.2301  1950.3643  0.201725 -425.440477 -425.429019 -425.428075 -425.478976  39.406 -2121.038778 -2134.289886 -2147.330778 -1968.944402
118294  gdb_118295                   CCOC(C)CNC=O       2.60894    0.791930    0.643070   4.0618   81.69 -0.2462  0.0372  0.2834  1782.7857  0.191971 -441.514681 -441.503602 -441.502658 -441.552627  38.359 -2018.998285 -2031.598038 -2044.045934 -1872.934270
118295  gdb_118296                   CCOC(C)COC=O       2.01520    1.041300    0.789160   4.7052   76.96 -0.2645  0.0163  0.2808  1533.4188  0.179198 -461.383766 -461.372936 -461.371992 -461.421082  37.226 -1949.118883 -1960.986333 -1972.841233 -1809.397101
118296  gdb_118297                   COCC(C)CCC=O       4.65551    0.529150    0.494990   2.9351   85.03 -0.2490 -0.0195  0.2294  2217.0933  0.202207 -425.430563 -425.419142 -425.418197 -425.468756  39.055 -2114.817654 -2128.091979 -2141.132244 -1962.531260
118297  gdb_118298                   COCC(C)CNC=O       4.66552    0.605820    0.592060   3.3937   81.33 -0.2510  0.0322  0.2832  1936.3705  0.192129 -441.503648 -441.492519 -441.491574 -441.541468  38.202 -2012.074978 -2024.643356 -2037.090624 -1865.931897
118298  gdb_118299                   COCC(C)COC=O       6.05767    0.562320    0.535740   4.7216   78.09 -0.2654  0.0083  0.2737  2037.0028  0.179206 -461.375149 -461.364128 -461.363183 -461.413111  37.095 -1943.711638 -1955.459234 -1967.313506 -1804.395227
118299  gdb_118300                   COCC(C)OCC=O       4.78584    0.568830    0.525330   2.8938   77.69 -0.2564 -0.0276  0.2288  2074.4684  0.177527 -461.348192 -461.336830 -461.335886 -461.386698  37.820 -1926.795877 -1938.329493 -1950.184393 -1787.820832
118300  gdb_118301                   COCC(O)CCC=O       6.05108    0.523970    0.499950   4.2842   78.09 -0.2457 -0.0157  0.2300  2164.6551  0.179086 -461.360427 -461.349461 -461.348517 -461.398004  37.487 -1934.473450 -1946.255559 -1958.110459 -1794.915448
118301  gdb_118302                   COCC(O)CNC=O       4.76069    0.611360    0.564010   4.0904   74.90 -0.2473  0.0364  0.2837  1941.4804  0.169219 -477.434163 -477.423554 -477.422610 -477.471309  36.485 -1832.139282 -1843.256232 -1854.518136 -1698.688198
118302  gdb_118303                   COCC(O)COC=N       2.79156    0.746350    0.632750   1.8435   75.13 -0.2625  0.0217  0.2842  1782.9348  0.168552 -477.399030 -477.388389 -477.387445 -477.436439  36.428 -1810.093009 -1821.189878 -1832.451782 -1676.806959
118303  gdb_118304                   COCC(O)COC=O       5.87282    0.617090    0.579140   6.1416   70.89 -0.2684  0.0166  0.2850  1874.1047  0.156216 -497.302998 -497.292530 -497.291586 -497.339711  35.575 -1762.103003 -1772.419878 -1783.088786 -1635.117772
118304  gdb_118305                   OCCC(O)CCC=O       5.31438    0.505320    0.478950   3.2891   77.45 -0.2482 -0.0183  0.2299  2217.5368  0.178923 -461.364860 -461.353701 -461.352757 -461.402720  38.337 -1937.255197 -1948.916197 -1960.771097 -1797.874781
118305  gdb_118306                   OCCC(O)CNC=O       4.30288    0.584980    0.535380   4.1921   74.08 -0.2485  0.0335  0.2819  1999.8736  0.169214 -477.438777 -477.428053 -477.427109 -477.476022  37.179 -1835.034609 -1846.079395 -1857.341299 -1701.645648
118306  gdb_118307                   OCCC(O)COC=N       5.66610    0.585720    0.552180   4.0170   74.99 -0.2516  0.0311  0.2827  1957.7750  0.168491 -477.403462 -477.392712 -477.391768 -477.440480  37.259 -1812.874129 -1823.902599 -1835.164503 -1679.342723
118307  gdb_118308                   OCCC(O)COC=O       5.79778    0.581980    0.549540   4.6603   70.21 -0.2718  0.0128  0.2847  1931.5650  0.156348 -497.307541 -497.297023 -497.296079 -497.344242  36.197 -1764.953776 -1775.239276 -1785.908184 -1637.961015
118308  gdb_118309                  CCNC(=NCC)C=O       1.99467    0.987030    0.697990   0.6019   87.34 -0.2193 -0.0655  0.1538  1686.3766  0.179744 -420.422316 -420.411068 -420.410123 -420.461885  38.241 -1949.110097 -1960.715249 -1972.569521 -1810.697927
118309  gdb_118310                  CCN=C(C=O)OCC       2.66520    0.930660    0.736800   1.9575   81.13 -0.2396 -0.0705  0.1691  1602.0512  0.167710 -440.297892 -440.287275 -440.286331 -440.334386  36.698 -1883.303856 -1894.416413 -1905.678317 -1749.699660
118310  gdb_118311                  CC#CC(CCO)C=O       2.24730    0.778450    0.599970   1.5662   82.60 -0.2442 -0.0279  0.2162  1843.7663  0.155016 -423.004714 -422.993325 -422.992381 -423.044765  37.365 -1848.278814 -1858.019008 -1868.687917 -1723.900255
118311  gdb_118312                  CCCC(C=O)C#CC       2.22080    0.778870    0.600690   2.7939   90.01 -0.2412 -0.0249  0.2163  1910.9022  0.178547 -387.085230 -387.073669 -387.072725 -387.124923  38.607 -2035.136561 -2046.546557 -2058.401457 -1897.418416
118312  gdb_118313                  CCNC(C=O)C#CC       2.55970    0.790610    0.648090   1.8787   86.87 -0.2222 -0.0276  0.1947  1803.2217  0.167333 -403.122207 -403.110920 -403.109976 -403.161109  37.802 -1909.735790 -1920.428544 -1931.690448 -1777.898659
118313  gdb_118314                  CCOC(C=O)C#CC       2.15195    0.854800    0.637990   1.9618   84.13 -0.2393 -0.0352  0.2041  1789.2969  0.154159 -422.998611 -422.987262 -422.986318 -423.038613  37.121 -1844.449126 -1854.214421 -1864.883329 -1720.039820
118314  gdb_118315                  COCC(C=O)C#CC       2.35541    0.812250    0.627840   3.8385   83.51 -0.2404 -0.0216  0.2188  1799.4723  0.154745 -422.997768 -422.986517 -422.985573 -423.036560  36.813 -1843.920136 -1853.746927 -1864.415835 -1718.751544
118315  gdb_118316                CC(=N)N(CCO)C=O       2.51611    1.174860    0.887540   5.4683   75.06 -0.2508 -0.0299  0.2209  1329.7214  0.158678 -456.369916 -456.360179 -456.359235 -456.405815  34.918 -1779.895393 -1790.670978 -1801.339886 -1652.295203
118316  gdb_118317                CC(=O)C(CCO)C=O       2.31847    0.952580    0.743390   2.4744   74.06 -0.2537 -0.0544  0.1993  1537.0696  0.154786 -460.184691 -460.173908 -460.172964 -460.221756  36.675 -1824.540148 -1834.659986 -1845.328894 -1698.031824
118317  gdb_118318                CC(=O)N(CCO)C=N       2.06190    1.382440    0.935770   3.9783   75.39 -0.2386 -0.0137  0.2249  1281.0562  0.157594 -456.357167 -456.347014 -456.346069 -456.393071  35.806 -1771.895281 -1782.409822 -1793.078102 -1644.298228
118318  gdb_118319                CC(=O)N(CCO)C=O       1.96765    1.412950    0.983740   1.9105   70.83 -0.2629 -0.0287  0.2342  1248.3434  0.145747 -476.271064 -476.261079 -476.260135 -476.306569  34.828 -1730.135812 -1739.867221 -1749.943133 -1609.025947
118319  gdb_118320                CCCC(C=O)C(C)=O       2.29873    0.950740    0.743140   1.7967   80.99 -0.2513 -0.0520  0.1993  1605.6209  0.178263 -424.265317 -424.254312 -424.253368 -424.302546  37.953 -2011.466922 -2023.225185 -2035.080085 -1871.946571
118320  gdb_118321                CCCC(C=O)C(N)=O       2.40425    0.966460    0.727610   1.5421   77.21 -0.2540 -0.0462  0.2078  1576.5607  0.168616 -440.339377 -440.328960 -440.328016 -440.375783  36.905 -1909.336067 -1920.574126 -1931.836030 -1775.676650
118321  gdb_118322                CCCN(C=N)C(=O)C       2.04697    1.202220    0.809660   2.1088   82.84 -0.2462 -0.0127  0.2336  1463.5395  0.181703 -420.453101 -420.442749 -420.441805 -420.488891  37.042 -1968.427962 -1980.595362 -1992.450262 -1827.644435
118322  gdb_118323                CCCN(C=N)C(=O)N       2.37011    1.084900    0.794660   5.2175   79.45 -0.2358  0.0046  0.2404  1472.5621  0.170314 -436.500594 -436.490241 -436.489297 -436.536778  36.821 -1849.626076 -1860.903667 -1872.165571 -1715.467161
118323  gdb_118324                CCCN(C=O)C(=N)C       2.50216    1.057210    0.793920   1.2764   82.89 -0.2496 -0.0152  0.2344  1498.6461  0.181596 -420.449314 -420.438990 -420.438046 -420.485367  36.840 -1966.051585 -1978.236555 -1990.091455 -1825.433094
118324  gdb_118325                CCCN(C=O)C(=O)C       2.27773    1.092200    0.793210   6.0781   77.98 -0.2396 -0.0241  0.2155  1477.6509  0.168250 -440.336857 -440.326387 -440.325443 -440.373531  36.468 -1907.754744 -1918.959545 -1930.221449 -1774.263500
118325  gdb_118326                CCCN(C=O)C(=N)N       2.51721    1.071660    0.806700   0.6137   79.25 -0.2328 -0.0085  0.2243  1457.8540  0.170994 -436.512864 -436.502895 -436.501951 -436.548290  36.333 -1857.325611 -1868.844166 -1880.106070 -1722.691045
118326  gdb_118327                CCCN(C=O)C(=O)N       2.55361    1.078500    0.807840   1.4108   74.18 -0.2694 -0.0163  0.2531  1435.8732  0.158708 -456.423936 -456.414002 -456.413058 -456.459497  35.404 -1813.793429 -1824.445394 -1835.114302 -1685.981141
118327  gdb_118328                CCNC(C=O)C(C)=O       1.91576    1.146460    0.826340   2.2601   77.78 -0.2306 -0.0443  0.1863  1464.6118  0.167058 -440.306505 -440.295791 -440.294847 -440.343490  36.993 -1888.708591 -1899.760280 -1911.022184 -1755.412502
118328  gdb_118329                CCNC(C=O)C(N)=O       1.98458    1.156020    0.831310   3.0659   73.92 -0.2349 -0.0349  0.2000  1430.0944  0.157564 -456.383618 -456.373378 -456.372433 -456.419819  36.047 -1788.493521 -1798.953469 -1809.621749 -1661.082839
118329  gdb_118330                CCOC(C=O)C(C)=O       2.22127    1.127400    0.841810   2.3930   74.23 -0.2415 -0.0429  0.1986  1418.7646  0.154060 -460.182451 -460.171752 -460.170807 -460.219536  36.385 -1823.134528 -1833.307077 -1843.975357 -1696.638754
118330  gdb_118331                CCOC(C=O)C(N)=O       2.29824    1.138220    0.838600   3.3300   70.26 -0.2409 -0.0316  0.2093  1389.7113  0.144287 -476.257504 -476.247136 -476.246191 -476.293984  35.763 -1721.626790 -1731.117863 -1741.193148 -1601.128747
118331  gdb_118332                COCC(C=O)C(C)=O       2.39725    1.016050    0.781220   1.8934   74.57 -0.2536 -0.0488  0.2048  1495.7727  0.154461 -460.178908 -460.168129 -460.167185 -460.215980  36.205 -1820.911264 -1831.033611 -1841.702519 -1694.407332
118332  gdb_118333                COCC(C=O)C(N)=O       2.49242    1.040970    0.765430   1.2116   70.52 -0.2550 -0.0425  0.2125  1463.7496  0.145027 -476.253755 -476.243639 -476.242694 -476.289778  35.034 -1719.274259 -1728.923464 -1738.998749 -1598.489444
118333  gdb_118334              C(CO)N(C=O)C(=N)N       2.76744    1.105530    0.882840   6.3111   71.78 -0.2484 -0.0117  0.2367  1319.0902  0.148093 -472.428572 -472.419130 -472.418186 -472.463392  34.512 -1668.098390 -1678.169909 -1688.245821 -1546.198491
118334  gdb_118335                NC(=O)C(CCO)C=O       2.35888    1.155900    0.825580   1.0468   69.87 -0.2542 -0.0387  0.2155  1360.1570  0.145525 -476.261443 -476.251445 -476.250501 -476.297409  35.469 -1724.098548 -1733.821800 -1743.897712 -1603.277965
118335  gdb_118336              C(CO)N(C=N)C(=O)N       2.16072    1.372730    0.946350   2.5238   71.60 -0.2417  0.0053  0.2470  1249.8286  0.147742 -472.445781 -472.436027 -472.435082 -472.481047  34.917 -1678.897192 -1688.772929 -1698.848213 -1557.277163
118336  gdb_118337              C(CO)N(C=O)C(=O)N       2.54836    1.228310    0.890300   4.3574   66.76 -0.2633 -0.0259  0.2374  1264.5212  0.135685 -492.338918 -492.329501 -492.328556 -492.374226  33.703 -1624.110636 -1633.309291 -1642.791579 -1509.254526
118337  gdb_118338                 CC(C)C(CCO)C=O       2.04670    0.988460    0.703400   1.4413   83.15 -0.2462 -0.0201  0.2261  1646.8157  0.202084 -425.436792 -425.425231 -425.424287 -425.474728  40.357 -2118.726408 -2131.912882 -2144.953774 -1966.278744
118338  gdb_118339                 CC(C)N(CCO)C=O       2.19644    1.168160    1.013650   4.2019   79.20 -0.2421  0.0170  0.2591  1337.7458  0.192770 -441.510461 -441.499818 -441.498874 -441.547455  38.194 -2016.350197 -2029.223544 -2041.671440 -1869.688793
118339  gdb_118340                 CC(O)C(CCO)C=O       2.10443    0.975940    0.707910   2.3102   75.80 -0.2462 -0.0174  0.2288  1597.0306  0.178551 -461.363863 -461.352570 -461.351625 -461.401416  39.171 -1936.629571 -1948.206485 -1960.060757 -1797.056509
118340  gdb_118341                 CCCC(C=O)C(C)C       2.03113    0.984840    0.702750   2.6665   90.29 -0.2432 -0.0171  0.2261  1715.5213  0.225408 -389.516747 -389.504939 -389.503995 -389.554996  41.670 -2305.232123 -2320.041335 -2334.268219 -2139.865931
118341  gdb_118342                 CCCC(C=O)C(C)O       2.38373    0.886560    0.749840   1.3288   82.75 -0.2475 -0.0292  0.2183  1655.0686  0.201878 -425.442800 -425.431271 -425.430327 -425.480937  40.426 -2122.496482 -2135.703036 -2148.743928 -1970.174947
118342  gdb_118343                 CCCN(C=O)C(C)C       2.38666    0.930130    0.820920   3.7739   87.21 -0.2373  0.0324  0.2697  1591.8732  0.215635 -405.587373 -405.576201 -405.575256 -405.624010  40.200 -2200.946402 -2215.265530 -2228.898790 -2040.946040
118343  gdb_118344                 CCOC(C=O)C(C)C       2.03206    1.095850    0.755420   1.9568   83.89 -0.2419 -0.0294  0.2125  1585.9492  0.201378 -425.438290 -425.426833 -425.425889 -425.475782  40.114 -2119.666416 -2132.918151 -2145.959043 -1966.940138
118344  gdb_118345                 CCOC(C=O)C(C)O       2.02230    1.101160    0.761190   2.7118   76.58 -0.2412 -0.0278  0.2134  1537.6029  0.177648 -461.362816 -461.351441 -461.350496 -461.400753  39.055 -1935.972569 -1947.498027 -1959.352299 -1796.640471
118345  gdb_118346                 CN(C)C(CCO)C=O       2.38378    0.943670    0.804360   0.8300   79.70 -0.2044 -0.0254  0.1790  1522.1461  0.190778 -441.466683 -441.455453 -441.454509 -441.503582  39.248 -1988.879108 -2001.384107 -2013.832003 -1842.158091
118346  gdb_118347                 COCC(C=O)C(C)C       2.12160    1.045830    0.737930   3.6518   84.06 -0.2419 -0.0139  0.2281  1607.0170  0.201947 -425.429733 -425.418352 -425.417408 -425.467061  39.742 -2114.296822 -2127.596247 -2140.637139 -1961.467632
118347  gdb_118348                 COCC(C=O)C(C)O       2.71465    0.932550    0.838080   2.6257   76.12 -0.2525 -0.0347  0.2178  1499.5197  0.179254 -461.361047 -461.350225 -461.349281 -461.397653  37.781 -1934.862506 -1946.734976 -1958.589876 -1794.695193
118348  gdb_118349                 COCC(C=O)N(C)C       1.80631    1.303270    0.955290   2.6020   79.99 -0.2134 -0.0222  0.1912  1378.8491  0.190222 -441.458993 -441.447809 -441.446865 -441.495919  38.672 -1984.053564 -1996.587428 -2009.035324 -1837.349490
118349  gdb_118350                 CCCC(C=O)C1CC1       2.19449    0.951060    0.710250   2.6866   87.15 -0.2411 -0.0167  0.2244  1673.6395  0.203463 -388.294555 -388.283891 -388.282947 -388.331677  37.866 -2166.147263 -2179.897240 -2192.938132 -2013.444830
118350  gdb_118351                 CCCC(C=O)C1CN1       2.77497    0.883050    0.731840   2.1075   82.97 -0.2485 -0.0391  0.2094  1628.3194  0.192340 -404.330349 -404.319936 -404.318992 -404.367017  36.811 -2040.004149 -2053.022450 -2065.470346 -1893.394201
118351  gdb_118352                 CCCC(C=O)C1CO1       2.81251    0.893990    0.739850   2.6509   79.39 -0.2519 -0.0267  0.2251  1597.0983  0.179632 -424.214884 -424.204588 -424.203644 -424.251412  36.018 -1979.819760 -1992.022928 -2003.877828 -1839.859526
118352  gdb_118353                 CCCC(C=O)N1CC1       1.84774    1.162140    0.756830   2.5829   84.01 -0.2443 -0.0233  0.2211  1553.8843  0.191655 -404.327578 -404.317116 -404.316172 -404.364348  36.884 -2038.265321 -2051.252875 -2063.700771 -1891.719379
118353  gdb_118354                 CCCN(C=O)C1CC1       2.38464    1.051910    0.790340   3.6546   84.23 -0.2365  0.0293  0.2658  1519.4313  0.193341 -404.358887 -404.348739 -404.347794 -404.395112  36.459 -2057.912000 -2071.096592 -2083.543861 -1911.024066
118354  gdb_118355                 CCOC(C=O)C1CC1       2.20200    1.054130    0.761870   1.8788   80.90 -0.2391 -0.0277  0.2114  1549.0337  0.179246 -424.212919 -424.202505 -424.201561 -424.249804  36.373 -1978.586705 -1990.715827 -2002.570727 -1838.850491
118355  gdb_118356                 CCOC(C=O)C1CN1       1.79964    1.289360    0.831510   2.8713   77.14 -0.2433 -0.0350  0.2082  1428.9795  0.168664 -440.254366 -440.244294 -440.243349 -440.290595  35.084 -1855.990899 -1867.445449 -1878.706725 -1722.220413
118356  gdb_118357                 CCOC(C=O)C1CO1       2.85687    0.971510    0.794240   2.6818   73.02 -0.2487 -0.0336  0.2151  1480.1657  0.155516 -460.133188 -460.123238 -460.122294 -460.169083  34.479 -1792.221552 -1802.864105 -1813.533013 -1664.979042
118357  gdb_118358                 COCC(C=O)C1CC1       2.34196    0.997680    0.744360   3.6416   80.82 -0.2401 -0.0143  0.2259  1568.7934  0.179757 -424.207394 -424.197026 -424.196082 -424.244035  36.042 -1975.119718 -1987.277705 -1999.132605 -1835.230392
118358  gdb_118359                 COCC(C=O)C1CN1       2.92861    0.938470    0.775670   2.7197   76.49 -0.2496 -0.0360  0.2136  1511.1087  0.168637 -440.244205 -440.234012 -440.233067 -440.280860  35.015 -1849.614780 -1860.993401 -1872.254678 -1716.111613
118359  gdb_118360                 COCC(C=O)C1CO1       2.92784    0.956360    0.786240   3.1797   72.95 -0.2516 -0.0243  0.2273  1478.4070  0.155947 -460.128141 -460.118129 -460.117185 -460.164318  34.205 -1789.054514 -1799.658161 -1810.327069 -1661.988962
118360  gdb_118361                 COCC(C=O)N1CC1       1.76094    1.472810    0.932810   3.6964   76.42 -0.2420 -0.0240  0.2180  1314.6515  0.167992 -440.238365 -440.228238 -440.227293 -440.274643  35.030 -1845.950128 -1857.370164 -1868.631441 -1712.210390
118361  gdb_118362                 OCCC(C=O)C1CC1       2.21641    0.952230    0.710670   1.5267   79.98 -0.2440 -0.0196  0.2245  1605.2650  0.180052 -424.214432 -424.203983 -424.203038 -424.251386  36.587 -1979.536126 -1991.643285 -2003.497558 -1839.843210
118362  gdb_118363                 OCCC(C=O)C1CN1       2.80277    0.882910    0.730680   2.2059   75.93 -0.2500 -0.0418  0.2082  1559.5578  0.168899 -440.249908 -440.239736 -440.238791 -440.286379  35.518 -1853.193464 -1864.585263 -1875.846539 -1719.574835
118363  gdb_118364                 OCCC(C=O)C1CO1       2.53949    0.944780    0.746010   1.6812   72.39 -0.2498 -0.0301  0.2196  1512.8478  0.156132 -460.134220 -460.124027 -460.123083 -460.171214  34.799 -1792.869142 -1803.359210 -1814.028118 -1666.316264
118364  gdb_118365                 OCCC(C=O)N1CC1       1.87043    1.150280    0.754350   2.8567   76.81 -0.2473 -0.0272  0.2200  1494.2059  0.168348 -440.247381 -440.237186 -440.236242 -440.283859  35.590 -1851.607749 -1862.985115 -1874.247019 -1717.993513
118365  gdb_118366                 C1CC1N(CCO)C=O       2.09369    1.296790    0.940220   4.0352   76.88 -0.2346  0.0290  0.2636  1310.5969  0.169887 -440.280940 -440.271143 -440.270198 -440.316534  35.087 -1872.666324 -1884.293438 -1895.554714 -1738.497369
118366  gdb_118367                  CCCN(C=NC)C=O       1.59502    1.191650    0.720810   2.2598   86.29 -0.2438 -0.0175  0.2263  1624.5072  0.181045 -420.443347 -420.432790 -420.431846 -420.479603  36.864 -1962.307239 -1974.345999 -1986.200899 -1821.816132
118367  gdb_118368                  CN=CN(CCO)C=O       3.46657    0.839090    0.714470   4.6669   79.22 -0.2511 -0.0345  0.2166  1596.0008  0.157962 -456.363871 -456.353852 -456.352908 -456.399788  34.918 -1776.102101 -1786.700728 -1797.369636 -1648.513206
118368  gdb_118369                  CCCC(CC#C)C#C       3.06017    0.788070    0.661500   0.8840   90.71 -0.2558  0.0490  0.3048  1742.7079  0.178728 -349.895733 -349.884799 -349.883855 -349.932196  39.529 -2052.901341 -2064.705413 -2076.560313 -1913.412365
118369  gdb_118370                  CCCC(CC#C)C#N       3.17188    0.788790    0.666510   3.8778   85.64 -0.2736  0.0313  0.3049  1713.6428  0.168540 -366.003968 -365.993393 -365.992448 -366.040303  37.393 -1972.215606 -1983.355774 -1994.617050 -1839.023684
118370  gdb_118371                  CCCC(CC#N)C#C       3.08032    0.787970    0.661060   4.2121   85.70 -0.2756  0.0305  0.3061  1712.6500  0.168569 -366.003841 -365.993297 -365.992353 -366.040121  37.357 -1972.135913 -1983.295533 -1994.557437 -1838.909477
118371  gdb_118372                  CCCC(CC#N)C#N       3.13693    0.788560    0.664760   6.0085   80.69 -0.3266  0.0137  0.3403  1687.7637  0.158253 -382.109458 -382.099245 -382.098301 -382.145626  35.343 -1889.807359 -1900.285505 -1910.954413 -1762.888017
118372  gdb_118373                  CCNC(CC#C)C#N       1.67320    1.223040    0.738000   3.9818   82.74 -0.2458  0.0147  0.2605  1529.6212  0.157163 -382.041659 -382.031289 -382.030345 -382.077755  36.662 -1847.262877 -1857.642503 -1868.311411 -1720.298353
118373  gdb_118374                  CCNC(CC#N)C#C       1.68514    1.211330    0.734880   3.1718   82.98 -0.2410  0.0129  0.2539  1531.5596  0.157220 -382.041682 -382.031323 -382.030379 -382.077797  36.609 -1847.277309 -1857.663838 -1868.332746 -1720.324709
118374  gdb_118375                  CCNC(CC#N)C#N       1.70252    1.210510    0.738260   1.0804   77.65 -0.2606 -0.0053  0.2553  1503.9672  0.146797 -398.146959 -398.136913 -398.135969 -398.182952  34.675 -1764.735403 -1774.429162 -1784.505074 -1644.083620
118375  gdb_118376                  CCOC(CC#C)C#C       1.68420    1.254540    0.754100   1.1471   84.40 -0.2596  0.0294  0.2891  1516.3921  0.154584 -385.813458 -385.802788 -385.801843 -385.849912  37.920 -1864.939805 -1875.131806 -1885.800087 -1738.560120
118376  gdb_118377                  CCOC(CC#C)C#N       1.70472    1.247030    0.755950   3.0101   79.09 -0.2751  0.0104  0.2856  1491.4658  0.144168 -401.919641 -401.909273 -401.908329 -401.956023  35.963 -1782.966422 -1792.458751 -1802.534663 -1662.918930
118377  gdb_118378                  CCOC(CC#N)C#C       1.67663    1.273810    0.758510   4.2592   79.31 -0.2788  0.0125  0.2913  1483.0645  0.144359 -401.921573 -401.911268 -401.910324 -401.957882  35.804 -1784.178769 -1793.710631 -1803.786543 -1664.085470
118378  gdb_118379                  CCOC(CC#N)C#N       1.69257    1.268380    0.760180   1.4230   74.13 -0.3013 -0.0073  0.2939  1458.4463  0.133899 -418.025749 -418.015754 -418.014809 -418.061942  33.899 -1700.945976 -1709.783185 -1719.265473 -1587.157259
118379  gdb_118380                  CNCC(CC#N)C#N       3.19686    0.814550    0.682450   5.9237   77.73 -0.2468  0.0099  0.2567  1626.5768  0.147100 -398.144334 -398.134240 -398.133296 -398.180418  34.502 -1763.088192 -1772.751831 -1782.827743 -1642.493512
118380  gdb_118381                  COCC(CC#C)C#C       3.13708    0.829990    0.693200   1.6881   84.05 -0.2550  0.0483  0.3033  1636.5720  0.154723 -385.806486 -385.795721 -385.794777 -385.843073  37.797 -1860.564813 -1870.697200 -1881.366108 -1734.268586
118381  gdb_118382                  COCC(CC#C)C#N       3.27125    0.831590    0.700160   4.5411   79.07 -0.2721  0.0311  0.3032  1605.1404  0.144533 -401.914452 -401.904046 -401.903102 -401.950898  35.676 -1779.710278 -1789.178761 -1799.254673 -1659.702947
118382  gdb_118383                  COCC(CC#N)C#C       2.29926    0.962020    0.705260   5.1403   79.42 -0.2759  0.0300  0.3059  1571.7362  0.144833 -401.917783 -401.907510 -401.906566 -401.953931  35.560 -1781.800510 -1791.352452 -1801.428364 -1661.606181
118383  gdb_118384                  COCC(CC#N)C#N       3.24449    0.831150    0.698580   6.7411   74.18 -0.2858  0.0127  0.2985  1579.1187  0.134225 -418.019479 -418.009431 -418.008487 -418.055775  33.635 -1697.011494 -1705.815446 -1715.298362 -1583.287411
118384  gdb_118385                  OCCC(CC#C)C#C       3.09465    0.787880    0.660160   1.1824   83.20 -0.2573  0.0449  0.3022  1673.6621  0.155266 -385.815411 -385.804667 -385.803723 -385.851763  38.285 -1866.165330 -1876.310896 -1886.979804 -1739.721639
118385  gdb_118386                  OCCC(CC#C)C#N       3.20641    0.789150    0.665220   3.0463   78.21 -0.2748  0.0276  0.3023  1644.4239  0.145025 -401.923321 -401.912923 -401.911979 -401.959573  36.163 -1785.275655 -1794.749159 -1804.825071 -1665.146587
118386  gdb_118387                  OCCC(CC#N)C#C       3.11548    0.787930    0.659840   3.9266   78.24 -0.2728  0.0268  0.2996  1643.3646  0.145088 -401.923321 -401.912964 -401.912020 -401.959496  36.115 -1785.275655 -1794.774886 -1804.850798 -1665.098269
118387  gdb_118388                  OCCC(CC#N)C#N       3.17060    0.789230    0.663680   5.2171   73.29 -0.2876  0.0095  0.2971  1618.2967  0.134726 -418.028576 -418.018543 -418.017598 -418.064652  34.113 -1702.719944 -1711.533308 -1721.015596 -1588.857808
118388  gdb_118389                  CCCC(CC#C)C=O       3.05830    0.792750    0.663930   2.6137   85.74 -0.2487 -0.0232  0.2255  1725.9775  0.178411 -387.073702 -387.062679 -387.061735 -387.111095  38.470 -2027.902638 -2039.650234 -2051.505134 -1888.741222
118389  gdb_118390                  CCCC(CC#N)C=O       3.02259    0.791140    0.661510   5.1555   80.75 -0.2639 -0.0392  0.2247  1701.7695  0.168150 -403.180302 -403.169642 -403.168698 -403.217573  36.404 -1946.190926 -1957.277127 -1968.539031 -1813.330328
118390  gdb_118391                  CCCN(CC#C)C=O       1.72139    1.149340    0.752970   3.7315   83.03 -0.2480  0.0216  0.2695  1552.0987  0.168510 -403.140665 -403.130152 -403.129208 -403.177632  36.875 -1921.318351 -1932.496797 -1943.758701 -1788.266991
118391  gdb_118392                  CCCN(CC#N)C=O       1.75093    1.144790    0.755840   4.3642   78.09 -0.2670  0.0031  0.2701  1524.0301  0.158181 -419.246865 -419.236719 -419.235775 -419.283626  34.822 -1839.355636 -1849.875197 -1860.544105 -1712.552382
118392  gdb_118393                  CCNC(CC#N)C=O       1.62964    1.225020    0.730910   2.8905   77.59 -0.2438 -0.0435  0.2003  1529.9307  0.156971 -419.221572 -419.211139 -419.210195 -419.258641  35.708 -1823.484051 -1833.823516 -1844.492424 -1696.874070
118393  gdb_118394                  CCOC(CC#C)C=O       1.59070    1.288310    0.744090   2.5335   79.00 -0.2490 -0.0351  0.2139  1517.2488  0.154299 -422.992826 -422.982147 -422.981203 -423.029862  36.917 -1840.818987 -1851.004713 -1861.673621 -1714.548488
118394  gdb_118395                  CCOC(CC#N)C=O       1.61596    1.287890    0.749180   2.8465   74.05 -0.2714 -0.0497  0.2217  1485.6892  0.144003 -439.100914 -439.090557 -439.089612 -439.138347  34.813 -1760.041008 -1769.539612 -1779.614896 -1640.397005
118395  gdb_118396                  COCC(CC#C)C=O       3.21352    0.831470    0.693450   3.7820   79.29 -0.2471 -0.0197  0.2274  1622.5076  0.154613 -422.985112 -422.974376 -422.973432 -423.022096  36.652 -1835.978382 -1846.128340 -1856.797248 -1709.675253
118396  gdb_118397                  COCC(CC#N)C=O       3.29429    0.813090    0.704910   6.0378   73.87 -0.2640 -0.0376  0.2264  1592.4360  0.144725 -439.094204 -439.083876 -439.082932 -439.131228  34.405 -1755.830423 -1765.347224 -1775.423136 -1635.929768
118397  gdb_118398                  OCCC(CC#C)C=O       3.09646    0.793340    0.663560   1.4345   78.29 -0.2519 -0.0266  0.2253  1655.5682  0.154967 -422.993607 -422.982770 -422.981826 -423.030937  37.217 -1841.309071 -1851.395651 -1862.064559 -1715.223060
118398  gdb_118399                  OCCC(CC#N)C=O       3.06408    0.792090    0.661420   4.1746   73.32 -0.2674 -0.0430  0.2244  1630.9018  0.144678 -439.100022 -439.089536 -439.088591 -439.137280  35.160 -1759.481270 -1768.898925 -1778.974210 -1639.727453
118399  gdb_118400                  C#CCN(CCO)C=O       1.96423    1.195270    0.829830   3.1201   75.53 -0.2543  0.0116  0.2659  1386.1002  0.145251 -439.061743 -439.051636 -439.050692 -439.098165  35.393 -1735.460853 -1745.116334 -1755.192246 -1615.182438
118400  gdb_118401                C(CO)N(CC#N)C=O       2.06535    1.178030    0.826720   5.0546   70.85 -0.2633  0.0067  0.2699  1360.7938  0.134663 -455.167387 -455.157539 -455.156595 -455.203670  33.488 -1653.149243 -1662.078068 -1671.560984 -1539.160978
118401  gdb_118402                   CCCC(=NCC)OC       2.25656    0.873560    0.668740   1.6703   90.10 -0.2344  0.0326  0.2670  1809.1428  0.214517 -405.552314 -405.540628 -405.539684 -405.590662  40.620 -2178.946564 -2192.943152 -2206.577040 -2020.019869
118402  gdb_118403                   CCN=C(CCO)OC       2.27174    0.876550    0.668650   1.9265   82.64 -0.2377  0.0301  0.2678  1734.2345  0.191152 -441.472724 -441.461261 -441.460317 -441.510929  39.350 -1992.669890 -2005.028679 -2017.476576 -1846.768400
118403  gdb_118404                   CCN=C(COC)OC       2.65292    0.922540    0.793320   2.2496   82.59 -0.2333  0.0218  0.2551  1575.3870  0.191126 -441.459671 -441.448247 -441.447303 -441.498760  38.623 -1984.479015 -1996.862277 -2009.310173 -1839.132243
118404  gdb_118405                   CCC(=NCC)OCC       1.80780    1.025630    0.704010   0.6990   90.43 -0.2376  0.0347  0.2723  1742.2481  0.214803 -405.569228 -405.557609 -405.556665 -405.608125  40.446 -2189.560251 -2203.598882 -2217.232770 -2030.978059
118405  gdb_118406                   CCN=C(CO)OCC       1.90508    1.020020    0.704920   1.4202   82.97 -0.2413  0.0258  0.2671  1684.3011  0.191488 -441.488662 -441.477356 -441.476411 -441.527067  39.074 -2002.671128 -2015.128437 -2027.575705 -1856.895140
118406  gdb_118407                   CC#CC(CO)CCO       1.40833    1.029540    0.619060   1.7848   84.24 -0.2447  0.0591  0.3039  1815.9484  0.179122 -424.192560 -424.180710 -424.179766 -424.231844  39.801 -1965.811249 -1977.039268 -1988.894168 -1827.580429
118407  gdb_118408                   CCC(CCO)C#CC       1.54761    0.970580    0.624650   1.4899   91.33 -0.2426  0.0576  0.3002  1855.4858  0.202569 -388.271796 -388.259744 -388.258799 -388.312122  41.007 -2151.865785 -2164.744780 -2177.785045 -2001.173892
118408  gdb_118409                   CCC(COC)C#CC       2.08285    0.812190    0.607410   1.1794   92.56 -0.2433  0.0618  0.3051  1921.0985  0.202352 -388.265439 -388.253496 -388.252552 -388.304584  40.457 -2147.876711 -2160.824104 -2173.864996 -1996.443729
118409  gdb_118410                   CCCC(CC)C#CC       1.96287    0.783670    0.583050   0.1468   99.29 -0.2391  0.0630  0.3022  2033.8674  0.225942 -352.350308 -352.337984 -352.337040 -352.392213  42.318 -2337.466005 -2351.952050 -2366.178934 -2174.650010
118410  gdb_118411                   CCCC(CO)C#CC       2.13619    0.768780    0.586350   1.8991   91.99 -0.2467  0.0527  0.2994  1974.8758  0.203059 -388.273650 -388.261851 -388.260907 -388.312347  40.686 -2153.029187 -2166.066942 -2179.107834 -2001.315081
118411  gdb_118412                   CCCC(OC)C#CC       2.22098    0.781590    0.600840   1.3108   92.59 -0.2466  0.0468  0.2934  1953.2150  0.202118 -388.265618 -388.253688 -388.252744 -388.304511  40.587 -2147.989035 -2160.944586 -2173.985478 -1996.397921
118412  gdb_118413                   CCOC(CC)C#CC       1.60199    1.016290    0.651720   1.2356   92.50 -0.2461  0.0481  0.2942  1825.6423  0.201965 -388.270955 -388.259017 -388.258073 -388.309921  40.703 -2151.338050 -2164.288581 -2177.329473 -1999.792744
118413  gdb_118414                   CCOC(CO)C#CC       2.22995    0.840300    0.681920   1.9808   85.46 -0.2435  0.0422  0.2857  1766.9347  0.178806 -424.189196 -424.177661 -424.176717 -424.228335  38.973 -1963.700309 -1975.125993 -1986.980893 -1825.378500
118414  gdb_118415                   COC(CCO)C#CC       2.24800    0.773570    0.596590   2.2418   84.96 -0.2471  0.0416  0.2887  1890.7402  0.178827 -424.185700 -424.174012 -424.173068 -424.224391  39.312 -1961.506538 -1972.836213 -1984.691113 -1822.903605
118415  gdb_118416                   COCC(CO)C#CC       2.25599    0.799980    0.611690   2.8820   85.28 -0.2482  0.0496  0.2978  1861.2914  0.179215 -424.188125 -424.176573 -424.175629 -424.226554  38.929 -1963.028247 -1974.443263 -1986.298163 -1824.260907
118416  gdb_118417                   COCC(OC)C#CC       2.40310    0.800730    0.622880   1.3962   86.24 -0.2392  0.0465  0.2857  1850.9441  0.178178 -424.174268 -424.162483 -424.161539 -424.213798  38.919 -1954.332855 -1965.601661 -1977.456562 -1816.256402
118417  gdb_118418                 CC(=O)C(CO)CCO       1.61619    1.136960    0.769500   2.1415   75.60 -0.2445 -0.0180  0.2265  1545.8710  0.178887 -461.370443 -461.358997 -461.358053 -461.408505  39.184 -1940.758580 -1952.239485 -1964.094385 -1801.504920
118418  gdb_118419         CCC(CC[NH3+])C([O-])=O       2.24414    1.132310    0.853260   6.3023   78.98 -0.2409  0.0347  0.2756  1440.5223  0.194490 -441.529631 -441.519482 -441.518538 -441.564955  37.266 -2028.379544 -2041.562881 -2054.010777 -1880.670201
118419  gdb_118420                 CCC(CCO)C(C)=O       1.61359    1.119500    0.764520   2.4039   82.55 -0.2438 -0.0131  0.2307  1605.1559  0.202570 -425.449664 -425.438114 -425.437170 -425.487531  40.341 -2126.803704 -2139.997080 -2153.037972 -1974.312741
118420  gdb_118421                 CCC(CCO)C(N)=O       1.60915    1.148150    0.777880   3.2483   78.92 -0.2457  0.0312  0.2769  1559.7358  0.192072 -441.522289 -441.510672 -441.509727 -441.560739  40.118 -2023.772373 -2036.034527 -2048.481795 -1878.024623
118421  gdb_118422         CCC(C[NH2+]C)C([O-])=O       2.46872    1.010680    0.770050   5.8966   79.82 -0.2479  0.0264  0.2744  1549.9442  0.193722 -441.524553 -441.514205 -441.513261 -441.560316  37.262 -2025.193054 -2038.251516 -2050.699412 -1877.759187
118422  gdb_118423                 CCC(COC)C(C)=O       1.99862    0.997810    0.780190   2.2116   83.54 -0.2426 -0.0135  0.2291  1609.6474  0.201888 -425.442986 -425.431345 -425.430401 -425.481342  39.922 -2122.613198 -2135.749472 -2148.790364 -1970.429088
118423  gdb_118424                 CCC(COC)C(N)=O       2.09903    1.019670    0.789150   2.5348   80.01 -0.2413  0.0345  0.2757  1550.1610  0.191525 -441.513668 -441.502014 -441.501070 -441.552425  39.673 -2018.362618 -2030.601554 -2043.049450 -1872.807513
118424  gdb_118425                 CCCC(CC)C(C)=O       1.96459    0.941010    0.738000   2.5596   90.12 -0.2373 -0.0071  0.2301  1717.1950  0.225816 -389.528883 -389.517048 -389.516104 -389.566973  41.694 -2312.847572 -2327.639841 -2341.866726 -2147.381606
118425  gdb_118426                 CCCC(CC)C(N)=O       2.18675    0.935750    0.805260   3.3538   85.94 -0.2383  0.0354  0.2737  1606.7298  0.215587 -405.599373 -405.587598 -405.586654 -405.637419  41.323 -2208.476510 -2222.417250 -2236.051138 -2049.360308
118426  gdb_118427         CCCC(C[NH3+])C([O-])=O       2.52445    0.945200    0.734670   5.9549   79.17 -0.2478  0.0267  0.2746  1603.7860  0.194143 -441.530928 -441.520607 -441.519663 -441.566791  37.471 -2029.193424 -2042.268829 -2054.716725 -1881.822307
118427  gdb_118428                 CCCC(CO)C(C)=O       2.25866    0.943330    0.781360   2.3066   82.70 -0.2362 -0.0057  0.2305  1604.5098  0.202418 -425.452372 -425.440821 -425.439877 -425.489897  40.399 -2128.502998 -2141.695747 -2154.736639 -1975.797428
118428  gdb_118429                 CCCC(CO)C(N)=O       2.40954    0.955180    0.746530   3.7911   79.53 -0.2374  0.0339  0.2712  1592.4761  0.192954 -441.526164 -441.515253 -441.514308 -441.562777  39.318 -2026.203971 -2038.909145 -2051.356414 -1879.303486
118429  gdb_118430         CCCC([NH2+]C)C([O-])=O       2.06733    0.988290    0.750390   5.2019   79.14 -0.2436  0.0245  0.2681  1607.8595  0.193264 -441.522766 -441.512102 -441.511158 -441.559526  37.750 -2024.071695 -2036.931865 -2049.379761 -1877.263455
118430  gdb_118431                 CCCC(OC)C(C)=O       2.09938    1.000780    0.744000   2.7342   83.71 -0.2325 -0.0141  0.2184  1635.3121  0.201726 -425.443015 -425.431442 -425.430498 -425.480689  40.094 -2122.631396 -2135.810340 -2148.851232 -1970.019325
118431  gdb_118432                 CCCC(OC)C(N)=O       2.18091    0.980160    0.765890   3.7764   80.15 -0.2365  0.0284  0.2649  1595.8737  0.191252 -441.515054 -441.503492 -441.502548 -441.552900  39.871 -2019.232346 -2031.529012 -2043.976908 -1873.105580
118432  gdb_118433                 CCCN(CC)C(=O)C       1.98322    1.091810    0.780530   3.5157   87.42 -0.2293  0.0372  0.2665  1597.7630  0.215505 -405.592764 -405.581381 -405.580437 -405.629975  40.423 -2204.329303 -2218.516026 -2232.149914 -2044.689131
118433  gdb_118434                 CCCN(CC)C(=O)N       2.11597    1.059590    0.779400   3.6584   83.60 -0.2266  0.0627  0.2893  1573.9789  0.205030 -421.654917 -421.643780 -421.642836 -421.692056  39.903 -2094.726698 -2108.178609 -2121.219501 -1941.418720
118434  gdb_118435                 CCN(CCO)C(=O)C       2.11726    1.234840    0.858510   5.3545   80.14 -0.2393  0.0167  0.2560  1418.8614  0.192663 -441.518073 -441.507378 -441.506434 -441.554716  38.263 -2021.126795 -2033.967512 -2046.415408 -1874.245136
118435  gdb_118436                 CCN(CCO)C(=O)N       2.13757    1.293120    0.910910   4.8869   76.23 -0.2356  0.0513  0.2869  1345.4644  0.182155 -457.581010 -457.570539 -457.569595 -457.617110  37.913 -1912.016158 -1924.108256 -1935.963156 -1771.171135
118436  gdb_118437         CC[NH2+]C(CC)C([O-])=O       1.68889    1.217530    0.794030   5.2174   79.14 -0.2432  0.0246  0.2679  1531.6025  0.193161 -441.525937 -441.515303 -441.514359 -441.562560  37.793 -2026.061526 -2038.940521 -2051.388417 -1879.167317
118437  gdb_118438         CC[NH2+]C(CO)C([O-])=O       2.29533    1.058100    0.819940   4.1044   72.00 -0.2488  0.0125  0.2614  1455.3907  0.170436 -477.452160 -477.442086 -477.441141 -477.488104  35.847 -1843.432562 -1854.885229 -1866.146505 -1709.227212
118438  gdb_118439                 CCOC(CC)C(C)=O       1.73355    1.248680    0.795200   2.6277   83.73 -0.2323 -0.0137  0.2185  1550.6301  0.201501 -425.448589 -425.436981 -425.436037 -425.486577  40.214 -2126.129131 -2139.286113 -2152.327005 -1973.714098
118439  gdb_118440                 CCOC(CC)C(N)=O       1.67384    1.287130    0.824760   3.7114   80.16 -0.2362  0.0289  0.2651  1500.8411  0.190980 -441.520694 -441.509032 -441.508088 -441.558999  40.013 -2022.771496 -2035.005412 -2047.453308 -1876.932757
118440  gdb_118441         CCOC(C[NH3+])C([O-])=O       1.83048    1.371220    0.852910  12.9359   75.20 -0.1792 -0.0135  0.1657  1378.4628  0.169294 -477.383156 -477.372888 -477.371944 -477.419532  36.301 -1800.131931 -1811.462861 -1822.724765 -1666.197665
118441  gdb_118442                 CCOC(CO)C(C)=O       2.19585    1.122750    0.877270   2.6978   76.17 -0.2367 -0.0154  0.2214  1436.9370  0.178619 -461.371982 -461.360915 -461.359971 -461.409358  38.441 -1941.724317 -1953.443047 -1965.297947 -1802.040186
118442  gdb_118443                 CCOC(CO)C(N)=O       1.89209    1.263740    0.912880   1.9724   72.52 -0.2336  0.0226  0.2562  1369.5426  0.169377 -477.447257 -477.436693 -477.435749 -477.484616  37.262 -1840.355885 -1851.501073 -1862.762977 -1707.038461
118443  gdb_118444         C[NH2+]C(CCO)C([O-])=O       2.19867    1.113190    0.850420   4.6261   71.67 -0.2413  0.0229  0.2642  1398.6325  0.170614 -477.447370 -477.437369 -477.436424 -477.482799  35.902 -1840.426794 -1851.925269 -1863.186545 -1705.898277
118444  gdb_118445         C[NH2+]C(COC)C([O-])=O       1.68648    1.501190    1.009320   3.9769   71.54 -0.2437  0.0179  0.2616  1281.7766  0.169872 -477.436480 -477.426200 -477.425255 -477.472803  35.701 -1833.593221 -1844.916621 -1856.177897 -1699.625697
118445  gdb_118446         C[NH2+]CC(CO)C([O-])=O       2.67310    1.007790    0.770310   6.2961   72.52 -0.2562  0.0134  0.2696  1484.3960  0.171101 -477.452168 -477.442491 -477.441547 -477.487178  35.000 -1843.437582 -1855.139370 -1866.401274 -1708.646139
118446  gdb_118447         CNCC([NH2+]C)C([O-])=O       2.11934    1.032000    0.790530   4.9416   76.43 -0.2411  0.0232  0.2643  1526.9277  0.182578 -457.561783 -457.551409 -457.550465 -457.597833  36.604 -1899.951042 -1912.104009 -1923.958909 -1759.074644
118447  gdb_118448         C[NH2+]CC(OC)C([O-])=O       2.52799    1.066840    0.832700  13.8195   74.35 -0.1749 -0.0031  0.1719  1416.7013  0.169704 -477.375159 -477.364782 -477.363838 -477.411477  36.143 -1795.113741 -1806.376273 -1817.638177 -1661.143080
118448  gdb_118449         COC(CC[NH3+])C([O-])=O       1.95904    1.355340    1.081990   5.3812   72.04 -0.2351  0.0249  0.2600  1243.4960  0.170466 -477.443746 -477.433728 -477.432784 -477.479333  35.618 -1838.152701 -1849.640508 -1860.902412 -1703.723331
118449  gdb_118450                 COC(CCO)C(C)=O       2.12102    0.992000    0.739920   1.3474   76.38 -0.2351 -0.0178  0.2173  1574.1261  0.178324 -461.363428 -461.352034 -461.351090 -461.401162  38.860 -1936.356605 -1947.870140 -1959.725040 -1796.897122
118450  gdb_118451                 COC(CCO)C(N)=O       2.20632    0.985390    0.760500   3.7191   72.80 -0.2386  0.0263  0.2649  1529.9306  0.168015 -477.434640 -477.423446 -477.422502 -477.471862  38.523 -1832.438604 -1843.188461 -1854.450365 -1699.035211
118451  gdb_118452         COCC(C[NH3+])C([O-])=O       2.17402    1.101670    0.806710   5.4889   71.70 -0.2490  0.0242  0.2732  1446.1282  0.170463 -477.443345 -477.433253 -477.432308 -477.479329  35.676 -1837.901070 -1849.342442 -1860.603718 -1703.720820
118452  gdb_118453                 COCC(CO)C(C)=O       2.23228    0.986850    0.755520   2.6254   76.50 -0.2396 -0.0103  0.2293  1567.4551  0.178866 -461.365532 -461.354351 -461.353407 -461.402760  38.529 -1937.676883 -1949.324078 -1961.178978 -1797.899881
118453  gdb_118454                 COCC(CO)C(N)=O       2.10530    1.123920    0.808480   3.5940   72.23 -0.2375  0.0356  0.2731  1443.3723  0.169164 -477.438593 -477.427889 -477.426944 -477.475716  37.612 -1834.919147 -1845.976483 -1857.237760 -1701.453630
118454  gdb_118455                 COCC(OC)C(C)=O       1.75783    1.475710    1.069860   2.3653   75.70 -0.2357 -0.0133  0.2224  1276.8863  0.178383 -461.355065 -461.344013 -461.343069 -461.391621  38.185 -1931.108747 -1942.836890 -1954.691790 -1790.910058
118455  gdb_118456                 COCC(OC)C(N)=O       2.10425    1.323620    0.970820   2.5887   72.74 -0.2298  0.0259  0.2556  1290.9085  0.168890 -477.428630 -477.417937 -477.416993 -477.465221  37.191 -1828.667275 -1839.731514 -1850.993418 -1694.867924
118456  gdb_118457                 NC(=O)C(CO)CCO       1.62222    1.154000    0.778910   2.0307   71.79 -0.2491  0.0225  0.2716  1503.8729  0.168869 -477.444187 -477.432959 -477.432015 -477.481939  38.760 -1838.429433 -1849.157954 -1860.419858 -1705.358619
118457  gdb_118458         [NH3+]CC(CCO)C([O-])=O       2.55524    0.939030    0.731070   5.5479   71.70 -0.2526  0.0220  0.2747  1540.2724  0.170901 -477.452054 -477.441992 -477.441047 -477.487736  36.147 -1843.366046 -1854.826243 -1866.087519 -1708.996289
118458  gdb_118459         [NH3+]CCC(CO)C([O-])=O       2.44978    1.126210    0.833600   7.1795   71.84 -0.2493  0.0220  0.2713  1389.6559  0.171699 -477.457857 -477.448370 -477.447426 -477.492571  35.026 -1847.007481 -1858.828495 -1870.090399 -1712.030295
118459  gdb_118460                  CC(C)C(CO)CCO       1.93944    0.988530    0.694630   2.0098   85.88 -0.2515  0.0738  0.3253  1696.0902  0.226625 -426.618151 -426.606392 -426.605448 -426.655271  42.600 -2232.188192 -2247.027525 -2261.254409 -2065.857519
118460  gdb_118461                  CC(O)C(CO)CCO       1.73942    1.047170    0.766310   1.3549   78.47 -0.2536  0.0741  0.3277  1585.8094  0.202803 -462.548067 -462.536315 -462.535370 -462.585705  41.536 -2051.876619 -2064.942611 -2077.982876 -1898.985934
118461  gdb_118462                  CCC(CCO)C(C)C       2.06930    0.858660    0.735150   1.2894   92.42 -0.2609  0.0760  0.3368  1750.0721  0.249741 -390.694111 -390.681983 -390.681039 -390.731657  44.054 -2416.187009 -2432.572524 -2447.985400 -2237.008717
118462  gdb_118463                  CCC(CCO)C(C)O       1.68800    0.996620    0.745040   1.8956   85.79 -0.2582  0.0691  0.3273  1682.7686  0.226085 -426.624944 -426.612974 -426.612030 -426.662672  42.833 -2236.450861 -2251.157790 -2265.384674 -2070.501714
118463  gdb_118464                  CCC(COC)C(C)C       2.00545    1.014000    0.721300   1.0206   93.66 -0.2490  0.0818  0.3308  1715.4825  0.249478 -390.689805 -390.677795 -390.676851 -390.727399  43.369 -2413.484955 -2429.944516 -2445.357392 -2234.336783
118464  gdb_118465                  CCC(COC)C(C)O       1.71175    1.063380    0.783090   1.5963   86.62 -0.2457  0.0676  0.3133  1642.6989  0.225758 -426.620403 -426.608452 -426.607508 -426.658102  42.346 -2233.601343 -2248.320194 -2262.547078 -2067.633997
118465  gdb_118466                  CCCC(CC)C(C)C       1.78031    0.965800    0.763400   0.0794   99.72 -0.2907  0.0783  0.3690  1764.1360  0.273168 -354.774161 -354.761810 -354.760866 -354.811835  45.324 -2602.752337 -2620.775651 -2637.374519 -2410.539428
118466  gdb_118467                  CCCC(CC)C(C)O       1.91409    0.966260    0.766900   1.3996   92.60 -0.2524  0.0719  0.3244  1706.4507  0.249664 -390.703531 -390.691399 -390.690455 -390.741551  44.053 -2422.098144 -2438.481149 -2453.894025 -2243.217291
118467  gdb_118468                  CCCC(CO)C(C)C       1.72153    0.964960    0.743140   1.3180   92.64 -0.2604  0.0773  0.3377  1747.3062  0.249682 -390.700018 -390.687849 -390.686905 -390.737791  44.026 -2419.893705 -2436.253492 -2451.666368 -2240.857857
118468  gdb_118469                  CCCC(CO)C(C)O       1.76354    0.979760    0.743410   2.0889   85.54 -0.2502  0.0727  0.3229  1691.7664  0.226220 -426.627433 -426.615501 -426.614557 -426.665145  42.779 -2238.012731 -2252.743505 -2266.970389 -2072.053543
118469  gdb_118470                  CCCC(OC)C(C)C       2.04955    0.978340    0.706310   0.9153   93.26 -0.2418  0.0852  0.3271  1752.3976  0.248983 -390.696575 -390.684337 -390.683392 -390.734578  43.791 -2417.733191 -2434.049680 -2449.461929 -2238.841670
118470  gdb_118471                  CCCC(OC)C(C)O       2.11432    0.963980    0.711760   1.5850   85.95 -0.2465  0.0786  0.3251  1701.4229  0.225889 -426.626225 -426.614356 -426.613412 -426.664367  42.141 -2237.254700 -2252.025007 -2266.251891 -2071.565341
118471  gdb_118472                  CCOC(CC)C(C)C       1.76638    1.163220    0.753800   0.8219   93.32 -0.2404  0.0839  0.3243  1663.5981  0.248854 -390.702057 -390.689885 -390.688940 -390.740075  43.857 -2421.173195 -2437.531100 -2452.943349 -2242.291087
118472  gdb_118473                  CCOC(CC)C(C)O       1.75882    1.178780    0.757550   1.2017   86.28 -0.2434  0.0755  0.3188  1611.1259  0.225038 -426.628984 -426.616907 -426.615963 -426.667193  42.814 -2238.985997 -2253.625782 -2267.852667 -2073.338682
118473  gdb_118474                  CCOC(CO)C(C)C       2.00827    1.081110    0.795120   2.0127   86.02 -0.2469  0.0738  0.3206  1587.5368  0.226042 -426.627660 -426.615947 -426.615003 -426.665636  41.961 -2238.155176 -2253.023374 -2267.250258 -2072.361650
118474  gdb_118475                  CCOC(CO)C(C)O       2.13199    1.054110    0.786290   2.6514   78.80 -0.2483  0.0670  0.3153  1549.6590  0.203253 -462.554794 -462.543630 -462.542685 -462.591895  40.130 -2056.097872 -2069.532840 -2082.573104 -1902.870214
118475  gdb_118476                  COC(CCO)C(C)C       2.06788    0.969740    0.703250   1.1826   85.73 -0.2435  0.0778  0.3214  1690.7924  0.225626 -426.616982 -426.604949 -426.604005 -426.654979  42.538 -2231.454634 -2246.122030 -2260.348914 -2065.674287
118476  gdb_118477                  COC(CCO)C(C)O       2.08780    0.986420    0.711950   1.9259   79.03 -0.2478  0.0748  0.3226  1633.3762  0.201687 -462.543062 -462.531103 -462.530159 -462.581234  41.497 -2048.735936 -2061.672034 -2074.712926 -1896.180341
118477  gdb_118478                  COCC(CO)C(C)C       1.74443    1.025730    0.777740   1.6482   85.96 -0.2501  0.0754  0.3255  1646.2565  0.226024 -426.615725 -426.603848 -426.602904 -426.653200  42.205 -2230.665856 -2245.431142 -2259.658026 -2064.557948
118478  gdb_118479                  COCC(CO)C(C)O       2.18543    0.963880    0.724750   2.4787   79.47 -0.2473  0.0649  0.3122  1631.2549  0.203031 -462.544503 -462.533184 -462.532239 -462.581750  40.409 -2049.640177 -2062.977881 -2076.018145 -1896.504135
118479  gdb_118480                  COCC(OC)C(C)C       2.13915    1.035550    0.742020   1.2260   87.12 -0.2397  0.0888  0.3285  1644.2462  0.225266 -426.610597 -426.598579 -426.597635 -426.648654  41.982 -2227.447990 -2242.124798 -2256.351682 -2061.705292
118480  gdb_118481                  COCC(OC)C(C)O       1.76141    1.237470    0.816280   2.9676   79.60 -0.2468  0.0691  0.3159  1511.4217  0.202142 -462.539019 -462.527518 -462.526574 -462.576402  40.253 -2046.198917 -2059.422415 -2072.463307 -1893.148217
118481  gdb_118482                  CCC(CCO)C1CC1       2.08836    0.925990    0.681590   1.2862   89.41 -0.2608  0.0807  0.3415  1729.0530  0.227533 -389.476694 -389.465593 -389.464649 -389.513682  40.306 -2280.098505 -2295.351366 -2309.578250 -2113.941024
118482  gdb_118483                  CCC(CCO)C1CO1       1.53825    1.227020    0.726800   1.4671   82.30 -0.2574  0.0842  0.3416  1608.4875  0.203628 -425.401319 -425.390420 -425.389476 -425.438295  38.595 -2096.466781 -2110.068666 -2123.109558 -1943.416708
118483  gdb_118484                  CCC(CCO)N1CC1       2.29175    0.980460    0.724410   1.2276   86.22 -0.2339  0.0771  0.3110  1623.7179  0.216015 -405.512038 -405.501286 -405.500342 -405.548240  39.231 -2153.673011 -2168.255693 -2181.889581 -1993.399683
118484  gdb_118485                  CCC(COC)C1CC1       2.11523    0.985750    0.716490   1.0307   90.25 -0.2498  0.0914  0.3412  1687.6414  0.227282 -389.472241 -389.461246 -389.460302 -389.508864  39.737 -2277.304207 -2292.623584 -2306.850468 -2110.917686
118485  gdb_118486                  CCC(COC)C1CO1       2.12729    1.091950    0.799940   1.4037   82.82 -0.2499  0.0823  0.3323  1537.1725  0.203634 -425.393633 -425.382901 -425.381957 -425.430315  37.896 -2091.643747 -2105.350426 -2118.391318 -1938.409186
118486  gdb_118487                  CCC(COC)N1CC1       1.90358    1.309230    0.919960   1.7261   86.27 -0.2298  0.0844  0.3141  1410.5281  0.215739 -405.504500 -405.493846 -405.492902 -405.540573  38.590 -2148.942849 -2163.587026 -2177.220914 -1988.588571
118487  gdb_118488                  CCCC(CC)C1CC1       2.06243    0.940530    0.716060   0.0570   96.40 -0.2690  0.0821  0.3511  1750.5759  0.251146 -353.556160 -353.544932 -353.543988 -353.593075  41.472 -2466.297368 -2483.248268 -2498.661144 -2286.979141
118488  gdb_118489                  CCCC(CC)C1CO1       1.60367    1.142140    0.712790   1.7031   89.35 -0.2615  0.0835  0.3450  1693.0105  0.227082 -389.480805 -389.469721 -389.468777 -389.517848  39.813 -2282.678194 -2297.941723 -2312.168607 -2116.555227
118489  gdb_118490                  CCCC(CO)C1CC1       2.16244    0.970880    0.708070   1.7329   89.17 -0.2522  0.0866  0.3388  1685.8726  0.227999 -389.480107 -389.469228 -389.468284 -389.516440  40.069 -2282.240193 -2297.632361 -2311.859245 -2115.671694
118490  gdb_118491                  CCCC(CO)C1CO1       2.47635    0.870960    0.688900   3.2067   82.41 -0.2520  0.0789  0.3309  1703.1354  0.204305 -425.405159 -425.394618 -425.393674 -425.441613  38.036 -2098.876415 -2112.702949 -2125.743841 -1945.498783
118491  gdb_118492                  CCCC(CO)N1CC1       1.95439    1.123090    0.789810   2.4822   86.34 -0.2439  0.0825  0.3264  1556.3749  0.216456 -405.517811 -405.507293 -405.506348 -405.553786  38.651 -2157.295621 -2172.025140 -2185.658400 -1996.879848
118492  gdb_118493                  CCCC(OC)C1CC1       2.26429    0.943310    0.708720   1.0764   90.12 -0.2454  0.0919  0.3373  1713.2662  0.226998 -389.475983 -389.464926 -389.463982 -389.512857  39.924 -2279.652346 -2294.932817 -2309.159701 -2113.423329
118493  gdb_118494                  CCCC(OC)C1CN1       2.54059    0.934620    0.747720   2.4672   86.09 -0.2371  0.0785  0.3156  1635.7810  0.216187 -405.515366 -405.504466 -405.503522 -405.552219  38.792 -2155.761361 -2170.251172 -2183.885060 -1995.896541
118494  gdb_118495                  CCCC(OC)C1CO1       2.38164    0.979800    0.754310   2.4828   82.86 -0.2485  0.0830  0.3315  1605.0695  0.203334 -425.395603 -425.384877 -425.383933 -425.432136  37.989 -2092.879939 -2106.590384 -2119.631276 -1939.551880
118495  gdb_118496                  CCOC(CC)C1CC1       1.57458    1.402180    0.834430   0.9471   89.62 -0.2460  0.0839  0.3299  1526.0535  0.226968 -389.479609 -389.468565 -389.467620 -389.516654  39.976 -2281.927693 -2297.216323 -2311.442579 -2115.805981
118496  gdb_118497                  CCOC(CC)C1CN1       1.68676    1.241130    0.765040   1.6842   86.57 -0.2438  0.0771  0.3210  1584.8049  0.215762 -405.520820 -405.509929 -405.508985 -405.557516  39.019 -2159.183795 -2173.679253 -2187.313141 -1999.220456
118497  gdb_118498                  CCOC(CC)C1CO1       1.71611    1.222010    0.762760   1.7894   82.91 -0.2514  0.0810  0.3324  1571.5160  0.202891 -425.403037 -425.392179 -425.391234 -425.439966  38.319 -2097.544841 -2111.172454 -2124.212719 -1944.465276
118498  gdb_118499                  CCOC(CO)C1CC1       1.86767    1.247610    0.907460   2.1710   82.29 -0.2453  0.0722  0.3175  1430.6407  0.204106 -425.402504 -425.391951 -425.391007 -425.438991  38.159 -2097.210379 -2111.029382 -2124.070274 -1943.853455
118499  gdb_118500                  CCOC(CO)C1CN1       1.88883    1.256640    0.913730   2.8800   78.58 -0.2393  0.0627  0.3020  1399.9233  0.193145 -441.443794 -441.433403 -441.432459 -441.480153  37.104 -1974.516054 -1987.547534 -1999.995430 -1827.456183
118500  gdb_118501                  CCOC(CO)C1CO1       2.00149    1.159250    0.821170   1.4344   75.31 -0.2414  0.0618  0.3032  1463.8170  0.180001 -461.323180 -461.312755 -461.311811 -461.359359  36.828 -1911.100622 -1923.222214 -1935.077114 -1770.665363
118501  gdb_118502                  COC(CCO)C1CC1       2.52846    0.919940    0.736950   1.3529   82.22 -0.2463  0.0786  0.3249  1607.8388  0.203860 -425.394275 -425.383457 -425.382512 -425.430991  38.591 -2092.046608 -2105.699321 -2118.739585 -1938.833383
118502  gdb_118503                  COC(CCO)C1CN1       2.28088    0.954480    0.712010   2.9376   79.20 -0.2458  0.0750  0.3208  1613.2495  0.192509 -441.435114 -441.424452 -441.423508 -441.471572  37.638 -1969.069276 -1981.930701 -1994.378597 -1822.071528
118503  gdb_118504                  COC(CCO)C1CO1       2.23860    0.967350    0.714410   2.9002   75.60 -0.2532  0.0770  0.3303  1593.0297  0.179541 -461.317196 -461.306501 -461.305557 -461.354008  36.992 -1907.345608 -1919.297772 -1931.152672 -1767.307562
118504  gdb_118505                  COCC(CO)C1CC1       2.25040    0.973490    0.721460   1.6346   83.33 -0.2499  0.0802  0.3301  1632.9352  0.203672 -425.393385 -425.382497 -425.381552 -425.430162  38.567 -2091.488125 -2105.096912 -2118.137177 -1938.313178
118505  gdb_118506                  COCC(CO)C1CN1       2.41977    0.938000    0.723690   3.2027   79.53 -0.2348  0.0674  0.3022  1611.3991  0.192869 -441.433900 -441.423288 -441.422344 -441.470565  37.427 -1968.307480 -1981.200280 -1993.648176 -1821.439626
118506  gdb_118507                  COCC(CO)C1CO1       2.58685    0.922190    0.723170   4.0189   76.05 -0.2516  0.0769  0.3284  1591.4035  0.180451 -461.318478 -461.308181 -461.307237 -461.354666  36.275 -1908.150075 -1920.351988 -1932.206888 -1767.720463
118507  gdb_118508                  COCC(CO)N1CC1       2.05564    1.354110    1.118000   1.6291   78.54 -0.2220  0.0773  0.2993  1243.9324  0.193399 -441.426079 -441.416027 -441.415082 -441.461511  36.573 -1963.399732 -1976.643937 -1989.091206 -1815.758160
118508  gdb_118509                  COCC(OC)C1CC1       1.92140    1.179520    0.812530   1.9142   83.71 -0.2461  0.0766  0.3227  1521.8563  0.203123 -425.385593 -425.374738 -425.373793 -425.422982  37.996 -2086.598574 -2100.228070 -2113.268334 -1933.807663
118509  gdb_118510                  COCC(OC)C1CN1       2.73433    0.971130    0.783270   2.1262   79.97 -0.2379  0.0843  0.3222  1533.0614  0.192545 -441.429312 -441.418709 -441.417764 -441.465790  36.979 -1965.428469 -1978.326917 -1990.774185 -1818.443271
118510  gdb_118511                  COCC(OC)C1CO1       2.58169    1.012390    0.789340   1.8625   76.61 -0.2442  0.0862  0.3305  1502.9588  0.179314 -461.308110 -461.297472 -461.296528 -461.345112  36.346 -1901.644062 -1913.631994 -1925.486894 -1761.725242
118511  gdb_118512                  OCCC(CO)C1CC1       2.21363    0.912760    0.684100   0.5367   82.19 -0.2566  0.0768  0.3334  1674.4068  0.204520 -425.400302 -425.389594 -425.388650 -425.436743  38.812 -2095.828604 -2109.550344 -2122.591236 -1942.442814
118512  gdb_118513                  OCCC(CO)C1CN1       2.27277    0.956710    0.715280   2.7471   78.56 -0.2348  0.0685  0.3033  1589.4489  0.193344 -441.440918 -441.430317 -441.429372 -441.477120  37.911 -1972.711338 -1985.611041 -1998.058309 -1825.552948
118513  gdb_118514                  OCCC(CO)C1CO1       2.49901    0.869590    0.687960   2.5068   75.18 -0.2544  0.0726  0.3270  1632.7801  0.180829 -461.325042 -461.314693 -461.313749 -461.361453  36.774 -1912.269044 -1924.438326 -1936.293226 -1771.979367
118514  gdb_118515                  OCCC(CO)N1CC1       2.37334    0.976480    0.726950   1.7061   78.85 -0.2399  0.0750  0.3149  1564.2004  0.192728 -441.436006 -441.425487 -441.424543 -441.472217  37.887 -1969.629014 -1982.580173 -1995.028069 -1822.476271
118515  gdb_118516                   CCC(CCO)CC#C       1.94146    0.878630    0.644940   1.0815   88.48 -0.2582  0.0538  0.3120  1775.1563  0.202562 -388.257958 -388.246466 -388.245522 -388.295611  40.904 -2143.182316 -2156.412716 -2169.453608 -1990.813091
118516  gdb_118517                   CCC(CCO)CC#N       1.94656    0.881300    0.645140   3.4679   83.34 -0.2760  0.0341  0.3101  1744.2729  0.192387 -404.367007 -404.355885 -404.354940 -404.404548  38.767 -2063.007374 -2075.580771 -2088.028040 -1916.945241
118517  gdb_118518                   CCC(COC)CC#C       2.74683    0.820090    0.669640   1.4641   89.31 -0.2555  0.0529  0.3084  1735.6218  0.202247 -388.251348 -388.239906 -388.238962 -388.288903  40.346 -2139.034481 -2152.296257 -2165.337149 -1986.603760
118518  gdb_118519                   CCC(COC)CC#N       2.75776    0.820700    0.669670   4.6793   84.14 -0.2674  0.0329  0.3003  1704.1294  0.192057 -404.360052 -404.348975 -404.348031 -404.397483  38.223 -2058.643048 -2071.244684 -2083.692580 -1912.511890
118519  gdb_118520                   CCCC(CC#C)OC       3.10911    0.771760    0.655270   0.6997   89.17 -0.2397  0.0500  0.2897  1787.4509  0.201824 -388.254986 -388.243390 -388.242445 -388.293357  40.671 -2141.317359 -2154.482498 -2167.522763 -1989.398685
118520  gdb_118521                   CCCC(CC#N)OC       3.19592    0.777450    0.658700   3.4796   83.87 -0.2611  0.0310  0.2922  1745.3799  0.191627 -404.364217 -404.352985 -404.352040 -404.402064  38.573 -2061.256623 -2073.760995 -2086.208264 -1915.386509
118521  gdb_118522                   CCCC(CC)CC#C       2.80696    0.764900    0.662270   0.7222   95.24 -0.2575  0.0561  0.3136  1819.7887  0.226150 -352.336956 -352.325356 -352.324411 -352.374411  42.091 -2329.087505 -2344.027867 -2358.254123 -2163.479095
118522  gdb_118523                   CCCC(CC)CC#N       2.81858    0.766120    0.663100   4.1016   90.03 -0.3096  0.0367  0.3463  1787.1657  0.215999 -368.446278 -368.435052 -368.434107 -368.483581  39.949 -2249.083872 -2263.369742 -2277.003003 -2089.757455
118523  gdb_118524                   CCCC(CO)CC#C       3.18502    0.743930    0.634820   1.9067   88.81 -0.2531  0.0396  0.2927  1818.5778  0.203039 -388.261373 -388.250200 -388.249256 -388.298246  40.478 -2145.325259 -2158.755834 -2171.796726 -1992.466577
118524  gdb_118525                   CCCC(CO)CC#N       3.21963    0.749020    0.638170   4.4253   83.48 -0.2673  0.0226  0.2899  1781.0858  0.192742 -404.369454 -404.358597 -404.357653 -404.406199  38.487 -2064.542888 -2077.282576 -2089.730472 -1917.981259
118525  gdb_118526                   CCCN(CC)CC#N       2.75870    0.813870    0.694590   4.2219   87.22 -0.2267  0.0256  0.2523  1712.3136  0.204261 -384.473981 -384.462931 -384.461987 -384.511060  39.076 -2117.863583 -2131.370714 -2144.411606 -1964.773977
118526  gdb_118527                   CCN(CCO)CC#N       3.00083    0.880810    0.763300   2.8107   79.62 -0.2321  0.0203  0.2524  1523.7400  0.180959 -420.392948 -420.382256 -420.381312 -420.429286  37.824 -1930.681413 -1942.635460 -1954.490360 -1790.241761
118527  gdb_118528                   CCOC(CC)CC#C       1.66200    1.222500    0.756650   0.7794   88.66 -0.2382  0.0515  0.2897  1587.7981  0.201719 -388.260434 -388.248904 -388.247960 -388.298248  40.790 -2144.736028 -2157.942583 -2170.983475 -1992.467832
118528  gdb_118529                   CCOC(CC)CC#N       1.67873    1.238220    0.764330   3.4693   83.58 -0.2590  0.0324  0.2915  1549.4267  0.191549 -404.369756 -404.358598 -404.357654 -404.407530  38.643 -2064.732396 -2077.283203 -2089.731099 -1918.816473
118529  gdb_118530                   CCOC(CO)CC#C       1.55227    1.315490    0.792910   2.1013   80.99 -0.2479  0.0555  0.3034  1505.6237  0.179054 -424.183901 -424.172963 -424.172019 -424.221102  38.755 -1960.377649 -1972.177956 -1984.032856 -1820.839728
118530  gdb_118531                   CCOC(CO)CC#N       1.54296    1.339880    0.800860   3.6292   76.23 -0.2674  0.0360  0.3035  1471.0265  0.168816 -440.293157 -440.282594 -440.281649 -440.330132  36.659 -1880.332601 -1891.479043 -1902.740320 -1747.030237
118531  gdb_118532                   CNC(COC)CC#N       2.35485    0.930880    0.723360   4.3074   80.30 -0.2341  0.0375  0.2716  1604.6300  0.180921 -420.398182 -420.387198 -420.386254 -420.435408  37.629 -1933.965795 -1945.736609 -1957.591509 -1794.083372
118532  gdb_118533                   COC(CCO)CC#C       3.13295    0.763770    0.651020   1.1957   81.54 -0.2423  0.0455  0.2878  1724.5616  0.178485 -424.175149 -424.163773 -424.162828 -424.213248  39.414 -1954.885690 -1966.411148 -1978.265421 -1815.911272
118533  gdb_118534                   COC(CCO)CC#N       3.23363    0.768780    0.653510   2.5717   76.35 -0.2610  0.0260  0.2870  1683.5650  0.168338 -440.283847 -440.272868 -440.271924 -440.321458  37.296 -1874.490492 -1885.375891 -1896.637795 -1741.587224
118534  gdb_118535                   COCC(CC#C)OC       2.40527    0.910040    0.698420   1.1465   82.58 -0.2412  0.0554  0.2967  1656.2307  0.178157 -424.167629 -424.156287 -424.155342 -424.205512  38.891 -1950.166823 -1961.713616 -1973.567888 -1811.056862
118535  gdb_118536                   COCC(CC#N)OC       3.16687    0.832600    0.696680   5.0418   77.37 -0.2601  0.0358  0.2959  1623.0210  0.167974 -440.275813 -440.264909 -440.263965 -440.312991  36.729 -1869.449085 -1880.381547 -1891.643451 -1736.274105
118536  gdb_118537                   COCC(CO)CC#C       3.10265    0.794290    0.676840   2.3114   82.03 -0.2483  0.0517  0.3000  1692.8163  0.178914 -424.172880 -424.161731 -424.160787 -424.209795  39.041 -1953.461872 -1965.129775 -1976.984675 -1813.744483
118537  gdb_118538                   COCC(CO)CC#N       3.16305    0.793780    0.677290   5.0265   76.89 -0.2665  0.0377  0.3042  1662.7861  0.168811 -440.282306 -440.271599 -440.270655 -440.318954  36.824 -1873.523501 -1884.579582 -1895.841486 -1740.015941
118538  gdb_118539                   OCCC(CO)CC#C       3.22429    0.741570    0.633310   1.0161   81.37 -0.2555  0.0372  0.2927  1746.8514  0.179588 -424.181263 -424.170283 -424.169339 -424.218072  39.207 -1958.722280 -1970.496232 -1982.351132 -1818.938375
118539  gdb_118540                   OCCC(CO)CC#N       3.25957    0.746830    0.636720   3.7908   76.08 -0.2701  0.0200  0.2900  1709.3064  0.169272 -440.289175 -440.278515 -440.277571 -440.325829  37.220 -1877.833860 -1888.919434 -1900.181338 -1744.330065
118540  gdb_118541                   CCC(CCO)CC=O       1.89946    0.841440    0.616370   2.7685   83.53 -0.2490 -0.0207  0.2283  1822.4029  0.202276 -425.435098 -425.423496 -425.422551 -425.474187  39.724 -2117.663407 -2130.824154 -2143.864418 -1965.939261
118541  gdb_118542                   CCC(CCO)NC=O       1.88139    1.037580    0.733160   2.5161   79.89 -0.2507  0.0303  0.2810  1601.3048  0.192279 -441.512825 -441.501596 -441.500651 -441.550511  38.920 -2017.833628 -2030.339255 -2042.786524 -1871.606461
118542  gdb_118543                   CCC(CCO)OC=O       1.85337    0.980110    0.674770   3.2178   76.56 -0.2705  0.0067  0.2771  1670.3064  0.179532 -461.387008 -461.376006 -461.375062 -461.424479  37.795 -1951.153267 -1962.912785 -1974.767685 -1811.528749
118543  gdb_118544                   CCC(COC)CC=O       2.75552    0.772760    0.636340   3.0887   84.34 -0.2508 -0.0218  0.2290  1791.4899  0.202078 -425.428928 -425.417453 -425.416509 -425.467308  39.150 -2113.791677 -2127.032117 -2140.073009 -1961.622627
118544  gdb_118545                   CCC(COC)NC=O       2.22719    0.980440    0.760470   3.9223   81.09 -0.2465  0.0357  0.2822  1583.2648  0.192312 -441.507994 -441.496952 -441.496007 -441.545431  38.087 -2014.802132 -2027.425103 -2039.872372 -1868.418715
118545  gdb_118546                   CCC(COC)OC=O       1.67788    1.241650    0.829400   3.0163   76.86 -0.2581  0.0054  0.2635  1469.5394  0.179305 -461.377430 -461.366532 -461.365588 -461.414930  37.145 -1945.142986 -1956.967765 -1968.822665 -1805.536666
118546  gdb_118547                   CCCC(CC)CC=O       2.93664    0.732400    0.641400   2.7671   90.11 -0.2467 -0.0189  0.2278  1849.8801  0.226174 -389.514055 -389.502449 -389.501505 -389.552477  40.778 -2303.542868 -2318.478838 -2332.705722 -2138.285236
118547  gdb_118548                   CCCC(CC)NC=O       1.94789    0.984430    0.720500   3.5276   87.29 -0.2481  0.0344  0.2825  1692.7312  0.215612 -405.592717 -405.581225 -405.580280 -405.631357  40.178 -2204.299810 -2218.418135 -2232.051396 -2045.556348
118548  gdb_118549                   CCCC(CC)OC=O       1.81225    1.002340    0.680470   4.0029   84.00 -0.2740  0.0118  0.2858  1727.4843  0.202841 -425.467599 -425.456330 -425.455386 -425.505445  39.062 -2138.058077 -2151.427784 -2164.468676 -1985.553938
118549  gdb_118550                   CCCC(CC=O)OC       2.44960    0.765980    0.624560   3.4514   83.93 -0.2391 -0.0163  0.2228  1848.2265  0.201785 -425.429522 -425.417940 -425.416996 -425.468424  39.433 -2114.164417 -2127.337714 -2140.378606 -1962.322927
118550  gdb_118551                   CCCC(CO)CC=O       3.32499    0.713370    0.617110   3.1034   83.78 -0.2515 -0.0223  0.2291  1850.0565  0.202880 -425.439496 -425.428202 -425.427258 -425.477269  39.384 -2120.423192 -2133.777211 -2146.818103 -1967.873244
118551  gdb_118552                   CCCC(CO)NC=O       1.54334    1.213270    0.760900   3.9446   80.35 -0.2457  0.0363  0.2820  1574.5004  0.192644 -441.515423 -441.504383 -441.503438 -441.552723  38.577 -2019.463897 -2032.088123 -2044.535391 -1872.994511
118552  gdb_118553                   CCCC(CO)OC=O       1.63344    1.081930    0.718430   3.1887   76.89 -0.2756  0.0010  0.2766  1629.0874  0.179825 -461.389318 -461.378522 -461.377577 -461.426591  37.364 -1952.602813 -1964.491598 -1976.345871 -1812.854048
118553  gdb_118554                   CCN(CCO)CC=O       3.04026    0.816720    0.707490   1.8017   79.70 -0.2226 -0.0267  0.1959  1624.9303  0.191114 -441.464895 -441.453890 -441.452946 -441.501811  38.743 -1987.757122 -2000.403311 -2012.851207 -1841.046773
118554  gdb_118555                   CCOC(CC)CC=O       1.65106    1.111410    0.718190   2.5141   84.08 -0.2417 -0.0209  0.2208  1647.6744  0.201805 -425.437044 -425.425544 -425.424600 -425.475769  39.475 -2118.884540 -2132.109292 -2145.150184 -1966.931981
118555  gdb_118556                   CCOC(CO)CC=O       1.71003    1.075440    0.729790   3.4745   76.92 -0.2428 -0.0195  0.2233  1595.7305  0.178947 -461.361995 -461.351050 -461.350106 -461.399815  37.620 -1935.457384 -1947.252671 -1959.107571 -1796.051867
118556  gdb_118557                   COC(CCO)CC=O       2.85820    0.753870    0.639570   2.1507   76.75 -0.2462 -0.0275  0.2187  1743.5198  0.178606 -461.351139 -461.339803 -461.338859 -461.389773  38.093 -1928.645146 -1940.195077 -1952.049977 -1789.750422
118557  gdb_118558                   COCC(CC=O)OC       2.83040    0.785920    0.651130   3.4436   77.73 -0.2413 -0.0186  0.2228  1734.4425  0.178092 -461.345995 -461.334702 -461.333758 -461.384060  37.689 -1925.417240 -1936.994154 -1948.849054 -1786.165463
118558  gdb_118559                   COCC(CO)CC=O       3.43531    0.756180    0.649940   3.7074   77.28 -0.2546 -0.0245  0.2301  1724.1734  0.179133 -461.353846 -461.342844 -461.341900 -461.391154  37.592 -1930.343813 -1942.103332 -1953.958232 -1790.617012
118559  gdb_118560                   COCC(CO)NC=O       1.93508    1.190050    0.863240   2.8282   73.37 -0.2476  0.0317  0.2793  1404.2590  0.169955 -477.433950 -477.423678 -477.422734 -477.470217  35.835 -1832.005623 -1843.334043 -1854.595947 -1698.002958
118560  gdb_118561                   COCC(CO)OC=N       1.81277    1.255270    0.991050   4.4571   74.39 -0.2464  0.0349  0.2813  1337.0003  0.169306 -477.395942 -477.385602 -477.384658 -477.432028  36.066 -1808.155261 -1819.441010 -1830.702914 -1674.039017
118561  gdb_118562                   COCC(CO)OC=O       1.83009    1.247000    0.987500   5.5664   69.78 -0.2569  0.0177  0.2746  1317.4493  0.156826 -497.299335 -497.289087 -497.288143 -497.335412  35.227 -1759.804437 -1770.259365 -1780.928273 -1632.420110
118562  gdb_118563                   OCCC(CO)CC=O       3.37425    0.710650    0.614340   2.8287   76.43 -0.2532 -0.0238  0.2294  1777.6342  0.179481 -461.359195 -461.348125 -461.347181 -461.396753  38.097 -1933.700359 -1945.417207 -1957.272107 -1794.130435
118563  gdb_118564                   OCCC(CO)NC=O       1.57081    1.233820    0.768720   3.1204   73.00 -0.2484  0.0332  0.2815  1496.6223  0.169333 -477.435538 -477.424759 -477.423815 -477.472501  37.258 -1833.002107 -1844.012380 -1855.274284 -1699.436189
118564  gdb_118565                   OCCC(CO)OC=N       1.82032    1.001120    0.712420   2.3506   74.24 -0.2589  0.0125  0.2714  1601.7521  0.168692 -477.405930 -477.395206 -477.394262 -477.443130  37.061 -1814.422821 -1825.467607 -1836.729511 -1681.005622
118565  gdb_118566                   OCCC(CO)OC=O       1.67554    1.056570    0.712640   2.0708   69.55 -0.2696 -0.0043  0.2653  1573.4265  0.156453 -497.308738 -497.298183 -497.297238 -497.345793  36.105 -1765.704904 -1775.967187 -1786.635467 -1638.934281
118566  gdb_118567                    CCC(CCO)CCO       1.55346    0.860790    0.588040   2.1931   86.12 -0.2610  0.0784  0.3393  1944.6564  0.226466 -426.619146 -426.607065 -426.606121 -426.657878  42.183 -2232.812564 -2247.449839 -2261.676723 -2067.493435
118567  gdb_118568                    CCC(CCO)COC       1.69408    0.868540    0.607860   1.5398   87.01 -0.2509  0.0786  0.3295  1913.7125  0.226249 -426.614495 -426.602506 -426.601562 -426.653016  41.612 -2229.894020 -2244.589025 -2258.815909 -2064.442487
118568  gdb_118569                    CCC(COC)COC       2.58569    0.762170    0.617970   2.0654   87.94 -0.2507  0.0839  0.3346  1908.0462  0.225908 -426.607755 -426.595805 -426.594861 -426.646144  41.070 -2225.664609 -2240.384088 -2254.610972 -2060.130245
118569  gdb_118570                    CCCC(CC)CCC       1.52871    0.864070    0.588970   0.0659  100.63 -0.2928  0.0911  0.3840  2082.6845  0.273328 -354.779166 -354.766692 -354.765748 -354.818016  44.720 -2605.893020 -2623.839150 -2640.438018 -2414.418061
118570  gdb_118571                    CCCC(CC)CCO       1.55423    0.856880    0.588000   1.3531   93.36 -0.2608  0.0810  0.3418  2015.1960  0.249825 -390.699244 -390.686936 -390.685992 -390.738154  43.478 -2419.408013 -2435.680576 -2451.093452 -2241.085643
118571  gdb_118572                    CCCC(CC)COC       2.44799    0.729050    0.592780   1.0755   94.40 -0.2515  0.0863  0.3378  2025.1690  0.249610 -390.693357 -390.681140 -390.680196 -390.732035  42.894 -2415.713867 -2432.043534 -2447.456410 -2237.245915
118572  gdb_118573                    CCCC(CC)OCC       1.68494    0.984250    0.661930   0.8985   93.84 -0.2406  0.0847  0.3253  1857.7678  0.249179 -390.703106 -390.690830 -390.689886 -390.741928  43.260 -2421.831452 -2438.124096 -2453.536972 -2243.453862
118573  gdb_118574                    CCCC(CCC)OC       2.66137    0.712820    0.590050   0.9951   93.91 -0.2420  0.0859  0.3279  2043.2607  0.249403 -390.697541 -390.685268 -390.684324 -390.735966  43.152 -2418.339365 -2434.633891 -2450.046767 -2239.712653
118574  gdb_118575                    CCCC(CCO)OC       2.68811    0.706020    0.585900   1.2276   86.36 -0.2438  0.0784  0.3222  1978.0506  0.226084 -426.617813 -426.605776 -426.604832 -426.656141  41.874 -2231.976094 -2246.640980 -2260.867864 -2066.403452
118575  gdb_118576                    CCCC(CCC)CO       1.58527    0.860430    0.591290   1.3290   93.62 -0.2610  0.0788  0.3398  2022.2227  0.249937 -390.701667 -390.689404 -390.688460 -390.740378  43.447 -2420.928467 -2437.229268 -2452.642144 -2242.481223
118576  gdb_118577                    CCCC(CO)CCO       1.60583    0.855110    0.590960   1.3789   86.33 -0.2573  0.0779  0.3352  1954.6492  0.226443 -426.621519 -426.609432 -426.608488 -426.660208  42.208 -2234.301643 -2248.935153 -2263.162037 -2068.955531
118577  gdb_118578                    CCCC(CO)COC       2.73154    0.719950    0.597730   2.9501   87.07 -0.2453  0.0785  0.3238  1964.2399  0.226968 -426.620594 -426.608974 -426.608030 -426.658330  41.019 -2233.721197 -2248.647754 -2262.874638 -2067.777069
118578  gdb_118579                    CCCC(CO)OCC       1.70607    0.982440    0.699640   2.1683   86.48 -0.2476  0.0748  0.3223  1768.8909  0.226412 -426.628153 -426.616439 -426.615495 -426.666330  41.348 -2238.464538 -2253.332108 -2267.558992 -2072.797141
118579  gdb_118580                    CCCC(COC)OC       2.81595    0.736800    0.612140   1.2267   87.74 -0.2404  0.0881  0.3285  1939.5752  0.225667 -426.612246 -426.600246 -426.599302 -426.650569  41.337 -2228.482752 -2243.170855 -2257.397739 -2062.906972
118580  gdb_118581                    CCOC(CC)CCO       1.65773    0.945680    0.638930   1.9050   86.58 -0.2446  0.0813  0.3259  1844.0781  0.225892 -426.621220 -426.609186 -426.608242 -426.659907  41.959 -2234.114018 -2248.780785 -2263.007670 -2068.766651
118581  gdb_118582                    CCOC(CC)COC       1.61872    1.099430    0.695180   1.2107   87.70 -0.2392  0.0885  0.3277  1746.1637  0.225476 -426.617671 -426.605671 -426.604727 -426.656112  41.474 -2231.886988 -2246.575091 -2260.801975 -2066.385254
118582  gdb_118583                    CCOC(CO)CCO       1.71912    0.974630    0.695190   2.2291   79.02 -0.2473  0.0703  0.3175  1707.7936  0.203104 -462.548417 -462.536944 -462.536000 -462.586323  40.092 -2052.096247 -2065.337314 -2078.378206 -1899.373734
118583  gdb_118584                    CCOC(CO)COC       1.99508    1.118810    0.919550   1.9597   79.23 -0.2446  0.0755  0.3201  1449.3780  0.203475 -462.539184 -462.528081 -462.527136 -462.576187  39.054 -2046.302456 -2059.775702 -2072.815967 -1893.013303
118584  gdb_118585                    COC(CCO)CCO       2.71648    0.698960    0.581590   1.4462   78.84 -0.2451  0.0712  0.3162  1913.2130  0.202747 -462.537858 -462.526053 -462.525109 -462.576088  40.604 -2045.470380 -2058.503114 -2071.544006 -1892.951180
118585  gdb_118586                    COCC(CCO)OC       2.85083    0.728890    0.607490   2.0415   80.17 -0.2427  0.0811  0.3238  1873.9602  0.202331 -462.532604 -462.520820 -462.519876 -462.570834  40.089 -2042.173447 -2055.219359 -2068.260251 -1889.654247
118586  gdb_118587                    COCC(CO)CCO       1.72876    0.864540    0.606120   1.4867   79.45 -0.2540  0.0706  0.3246  1862.7720  0.203115 -462.538038 -462.526402 -462.525458 -462.576048  40.225 -2045.583331 -2058.722115 -2071.763007 -1892.926079
118587  gdb_118588                    COCC(CO)COC       2.89494    0.755450    0.624880   3.8907   80.57 -0.2450  0.0755  0.3205  1843.4240  0.203263 -462.533915 -462.522570 -462.521625 -462.571247  39.224 -2042.996112 -2056.317500 -2069.357765 -1889.913408
118588  gdb_118589                    COCC(COC)OC       2.00542    0.924680    0.665870   0.9095   81.09 -0.2427  0.0832  0.3259  1764.5213  0.201934 -462.524195 -462.512417 -462.511472 -462.562446  39.585 -2036.896724 -2049.946401 -2062.986666 -1884.390702
118589  gdb_118590                  C(CO)C(CCO)CO       1.60235    0.859250    0.591560   2.1036   79.12 -0.2581  0.0739  0.3320  1882.9522  0.203038 -462.541495 -462.529634 -462.528690 -462.580000  40.916 -2047.752630 -2060.750224 -2073.791116 -1895.405995
118590  gdb_118591                  CCCC(=NC)NC=O       1.69818    1.202930    0.716530   2.9963   85.02 -0.2496 -0.0197  0.2299  1604.4619  0.180648 -420.443836 -420.433114 -420.432170 -420.480469  37.428 -1962.614091 -1974.549312 -1986.404212 -1822.359555
118591  gdb_118592                  CCNC(=NC)NC=O       1.71432    1.329460    0.760310   1.9006   82.68 -0.2117 -0.0122  0.1995  1512.8073  0.169524 -436.504015 -436.493268 -436.492324 -436.541019  36.999 -1851.772784 -1862.803137 -1874.065041 -1718.128427
118592  gdb_118593                  CCOC(=NC)NC=O       1.68448    1.407990    0.778150   2.7210   78.53 -0.2449 -0.0097  0.2352  1471.5150  0.156892 -456.374028 -456.363436 -456.362491 -456.411402  35.803 -1782.475710 -1792.714774 -1803.383055 -1655.801096
118593  gdb_118594                  CN=C(CCO)NC=O       1.71662    1.208350    0.718600   3.7321   77.74 -0.2526 -0.0218  0.2308  1537.9244  0.157191 -456.363767 -456.353246 -456.352302 -456.400213  36.183 -1776.036840 -1786.320458 -1796.989366 -1648.779898
118594  gdb_118595                  CN=C(COC)NC=O       1.73006    1.291190    0.749790   2.6470   78.92 -0.2487 -0.0223  0.2264  1506.7680  0.156631 -456.349785 -456.339295 -456.338350 -456.386244  35.675 -1767.263009 -1777.566080 -1788.234360 -1640.014224
118595  gdb_118596                  CCCC(CC=O)C#C       2.71135    0.762170    0.624280   2.7548   85.99 -0.2454 -0.0222  0.2232  1809.3319  0.178636 -387.073811 -387.062839 -387.061895 -387.111149  38.349 -2027.971036 -2039.750635 -2051.605535 -1888.775107
118596  gdb_118597                  CCCC(CC=O)C#N       2.80472    0.760290    0.627770   3.6424   80.87 -0.2621 -0.0366  0.2255  1782.9184  0.168357 -403.181117 -403.170477 -403.169532 -403.218358  36.303 -1946.702345 -1957.801097 -1969.062374 -1813.822922
118597  gdb_118598                  CCCC(NC=O)C#C       1.63739    1.205290    0.755460   3.2377   83.34 -0.2535  0.0197  0.2733  1545.1524  0.168418 -403.145798 -403.135149 -403.134204 -403.182609  37.504 -1924.539355 -1935.632459 -1946.893736 -1791.390103
118598  gdb_118599                  CCCC(NC=O)C#N       1.66335    1.180340    0.753810   3.8573   78.11 -0.2738  0.0018  0.2756  1527.4913  0.158005 -419.252233 -419.241906 -419.240962 -419.289006  35.504 -1842.724104 -1853.130086 -1863.798994 -1715.928381
118599  gdb_118600                  CCCC(OC=N)C#C       1.92787    1.003040    0.687230   3.1128   84.73 -0.2654  0.0171  0.2825  1663.0327  0.167655 -403.114413 -403.103676 -403.102732 -403.151406  37.447 -1904.844985 -1915.882868 -1927.144772 -1771.809940
118600  gdb_118601                  CCCC(OC=N)C#N       1.92576    1.006810    0.688630   3.6155   79.68 -0.2846 -0.0012  0.2834  1637.4591  0.157241 -419.219124 -419.208720 -419.207776 -419.256013  35.474 -1821.947909 -1832.305572 -1842.974480 -1695.224976
118601  gdb_118602                  CCCC(OC=O)C#C       1.85279    1.023080    0.687090   3.8364   79.98 -0.2768 -0.0008  0.2759  1637.0512  0.155413 -423.017368 -423.006824 -423.005879 -423.054274  36.439 -1856.219313 -1866.489752 -1877.158033 -1729.867238
118602  gdb_118603                  CCCC(OC=O)C#N       1.78482    1.051210    0.690240   4.4572   75.04 -0.2985 -0.0198  0.2787  1607.2062  0.144982 -439.120926 -439.110718 -439.109773 -439.157856  34.464 -1772.598718 -1782.190821 -1792.266105 -1652.639078
118603  gdb_118604                  CCNC(CC=O)C#N       1.67805    1.276340    0.766240   2.7560   77.57 -0.2452 -0.0467  0.1985  1482.9538  0.157157 -419.221239 -419.210989 -419.210044 -419.257358  35.408 -1823.275090 -1833.729390 -1844.397671 -1696.068976
118604  gdb_118605                  CCOC(CC=O)C#C       1.81759    1.054500    0.696040   3.1684   79.65 -0.2480 -0.0258  0.2222  1605.8800  0.154430 -422.991648 -422.980932 -422.979988 -423.028847  36.819 -1840.079781 -1850.242289 -1860.911197 -1713.911567
118605  gdb_118606                  CCOC(CC=O)C#N       1.84854    1.046190    0.696780   3.0437   74.53 -0.2643 -0.0410  0.2233  1582.3605  0.143995 -439.097015 -439.086599 -439.085655 -439.134180  34.889 -1757.594351 -1767.055931 -1777.131843 -1637.782175
118606  gdb_118607                  CNCC(NC=O)C#N       1.74876    1.277780    0.803690   3.0549   75.07 -0.2371  0.0040  0.2410  1422.7786  0.146953 -435.287047 -435.276946 -435.276002 -435.323010  34.648 -1715.966031 -1725.624650 -1735.700562 -1595.039399
118607  gdb_118608                  CNCC(OC=N)C#N       1.69384    1.320550    0.783100   3.5525   75.97 -0.2417 -0.0013  0.2404  1441.0027  0.146168 -435.252471 -435.242178 -435.241234 -435.289372  34.773 -1694.269280 -1703.807417 -1713.883329 -1573.931251
118608  gdb_118609                  CNCC(OC=O)C#N       2.36000    0.928530    0.729300   5.1592   71.44 -0.2515 -0.0179  0.2336  1540.0840  0.133738 -455.153459 -455.143281 -455.142337 -455.190621  33.832 -1644.409297 -1653.131045 -1662.613961 -1530.972613
118609  gdb_118610                  COCC(CC=O)C#C       2.81311    0.797480    0.650380   3.0513   79.44 -0.2478 -0.0241  0.2237  1704.4262  0.154683 -422.984937 -422.974161 -422.973217 -423.022248  36.609 -1835.868568 -1845.993426 -1856.662334 -1709.770635
118610  gdb_118611                  COCC(CC=O)C#N       2.93859    0.795310    0.655530   4.3553   74.38 -0.2651 -0.0384  0.2267  1675.5589  0.144404 -439.091987 -439.081543 -439.080599 -439.129197  34.576 -1754.439235 -1763.883246 -1773.959158 -1634.655297
118611  gdb_118612                  COCC(NC=O)C#C       2.05951    1.090670    0.797100   3.7275   76.69 -0.2521  0.0237  0.2758  1461.9130  0.144713 -439.058884 -439.048517 -439.047573 -439.095649  35.548 -1733.666805 -1743.159134 -1753.235046 -1613.603625
118612  gdb_118613                  COCC(NC=O)C#N       2.14681    1.077550    0.801970   5.0829   71.67 -0.2721  0.0055  0.2776  1434.5834  0.134444 -455.165392 -455.155422 -455.154478 -455.201795  33.477 -1651.897362 -1660.749632 -1670.232548 -1537.984398
118613  gdb_118614                  COCC(OC=N)C#C       1.99308    1.202470    0.893980   2.5829   76.73 -0.2568  0.0126  0.2694  1360.3778  0.143923 -439.022976 -439.012511 -439.011567 -439.059895  35.592 -1711.134212 -1720.565045 -1730.640957 -1591.167669
118614  gdb_118615                  COCC(OC=N)C#N       2.00889    1.207150    0.893190   3.5500   71.91 -0.2742 -0.0052  0.2690  1339.4121  0.133423 -455.127215 -455.117058 -455.116114 -455.163987  33.681 -1627.940951 -1636.675876 -1646.158792 -1514.259538
118615  gdb_118616                  COCC(OC=O)C#C       2.00331    1.180050    0.882570   2.8212   72.16 -0.2636 -0.0059  0.2577  1348.4630  0.131623 -458.925592 -458.915285 -458.914341 -458.962591  34.603 -1662.295814 -1670.937240 -1680.420156 -1549.117036
118616  gdb_118617                  COCC(OC=O)C#N       2.00179    1.183220    0.875930   3.9656   67.54 -0.2811 -0.0250  0.2561  1333.3479  0.121088 -475.028641 -475.018644 -475.017699 -475.065671  32.697 -1578.355817 -1586.302591 -1595.191884 -1471.573866
118617  gdb_118618                  OCCC(CC=O)C#C       2.73109    0.761530    0.622200   3.1626   78.56 -0.2472 -0.0239  0.2233  1740.7664  0.155129 -422.993285 -422.982493 -422.981549 -423.030540  37.120 -1841.107013 -1851.221831 -1861.890739 -1714.973939
118618  gdb_118619                  OCCC(CC=O)C#N       2.82455    0.760140    0.625870   3.0433   73.50 -0.2640 -0.0384  0.2255  1713.9021  0.144824 -439.100227 -439.089772 -439.088828 -439.137361  35.072 -1759.609910 -1769.047017 -1779.122929 -1639.778281
118619  gdb_118620                  OCCC(NC=O)C#C       1.66482    1.233310    0.764580   2.2999   75.86 -0.2566  0.0166  0.2732  1464.2441  0.144953 -439.065485 -439.055049 -439.054105 -439.101951  36.274 -1737.808992 -1747.258022 -1757.333934 -1617.558187
118620  gdb_118621                  OCCC(NC=O)C#N       1.66324    1.220980    0.763990   3.5816   70.71 -0.2768 -0.0017  0.2751  1444.8839  0.134539 -455.171234 -455.161109 -455.160165 -455.207852  34.255 -1655.563270 -1664.318275 -1673.801191 -1541.785220
118621  gdb_118622                  OCCC(OC=N)C#C       1.95031    0.993190    0.683410   2.5880   77.21 -0.2661  0.0133  0.2795  1601.7554  0.144308 -439.033973 -439.023473 -439.022529 -439.070780  36.184 -1718.034928 -1727.443798 -1737.519710 -1597.998104
118622  gdb_118623                  OCCC(OC=N)C#N       1.95219    0.996090    0.684730   2.2042   72.32 -0.2826 -0.0051  0.2775  1576.4777  0.133867 -455.138066 -455.127905 -455.126961 -455.174731  34.216 -1634.750051 -1643.482467 -1652.965383 -1521.001495
118623  gdb_118624                  OCCC(OC=O)C#C       1.89848    1.004400    0.682520   2.9086   72.51 -0.2727 -0.0051  0.2677  1577.8926  0.132036 -458.936599 -458.926282 -458.925338 -458.973280  35.193 -1669.202805 -1677.837957 -1687.320873 -1555.824479
118624  gdb_118625                  OCCC(OC=O)C#N       1.85187    1.022600    0.684920   2.8715   67.73 -0.2901 -0.0246  0.2655  1550.6843  0.121570 -475.039488 -475.029515 -475.028571 -475.076068  33.232 -1585.162408 -1593.124242 -1602.014162 -1478.098077
118625  gdb_118626                  CCCC(CC=O)C=O       2.57596    0.762480    0.623380   3.4095   81.13 -0.2568 -0.0382  0.2186  1808.7632  0.178281 -424.250224 -424.239179 -424.238234 -424.288465  37.302 -2001.995928 -2013.729092 -2025.583364 -1863.110617
118626  gdb_118627                  CCCC(NC=O)C=O       1.80679    1.159440    0.765190   2.0680   77.80 -0.2572 -0.0398  0.2175  1514.1251  0.168774 -440.328607 -440.318251 -440.317306 -440.365086  35.908 -1902.577795 -1913.854132 -1925.115408 -1768.964186
118627  gdb_118628                  CCCC(OC=N)C=O       2.28010    0.933170    0.695820   4.2445   79.73 -0.2538 -0.0388  0.2150  1645.4691  0.167661 -440.293382 -440.282859 -440.281915 -440.330087  36.191 -1880.473791 -1891.645333 -1902.907237 -1747.001999
118628  gdb_118629                  CCCC(OC=O)C=O       2.32740    0.924440    0.693930   5.3394   74.87 -0.2711 -0.0465  0.2247  1623.6813  0.155472 -460.196526 -460.186201 -460.185257 -460.233001  35.181 -1831.966717 -1842.373954 -1853.042862 -1705.088163
118629  gdb_118630                  CCCN(CC=O)C=O       1.67434    1.084120    0.707810   3.7604   78.37 -0.2475 -0.0355  0.2120  1613.7461  0.168234 -440.320051 -440.309530 -440.308586 -440.357408  35.842 -1897.208828 -1908.381626 -1919.643530 -1764.146172
118630  gdb_118631                  CCOC(CC=O)C=O       1.65743    1.077410    0.689190   3.4850   75.00 -0.2467 -0.0435  0.2032  1617.1521  0.154099 -460.170108 -460.159315 -460.158371 -460.208166  35.836 -1815.389185 -1825.502747 -1836.171655 -1689.503977
118631  gdb_118632                  COCC(CC=O)C=O       2.77100    0.801280    0.659700   4.1687   74.08 -0.2488 -0.0348  0.2140  1685.8298  0.154822 -460.164984 -460.154227 -460.153283 -460.202922  35.397 -1812.173828 -1822.309981 -1832.978889 -1686.213319
118632  gdb_118633                  COCC(NC=O)C=O       1.75191    1.312990    0.859300   2.1392   70.77 -0.2552 -0.0368  0.2184  1372.7647  0.144888 -476.242123 -476.232005 -476.231060 -476.278569  34.111 -1711.975074 -1721.623025 -1731.698309 -1591.455695
118633  gdb_118634                  COCC(OC=N)C=O       2.24524    1.153820    0.953350   3.5851   71.65 -0.2561 -0.0374  0.2187  1310.3328  0.144060 -476.203581 -476.193377 -476.192433 -476.240046  34.361 -1687.789622 -1697.383607 -1707.459519 -1567.282166
118634  gdb_118635                  COCC(OC=O)C=O       2.27143    1.144730    0.947950   4.4706   66.96 -0.2687 -0.0450  0.2237  1290.7996  0.131849 -496.106475 -496.096466 -496.095522 -496.142706  33.354 -1639.125672 -1647.953468 -1657.436384 -1525.208943
118635  gdb_118636                  OCCC(CC=O)C=O       2.61163    0.760910    0.621960   2.8534   73.91 -0.2587 -0.0409  0.2178  1738.6183  0.154844 -460.169824 -460.158992 -460.158048 -460.207894  36.027 -1815.210972 -1825.300062 -1835.968970 -1689.333294
118636  gdb_118637                  OCCC(NC=O)C=O       1.85246    1.164980    0.766080   0.6833   70.43 -0.2609 -0.0425  0.2184  1445.0516  0.145323 -476.249124 -476.238997 -476.238053 -476.285317  34.648 -1716.368264 -1726.010568 -1736.086480 -1595.690126
118637  gdb_118638                  OCCC(OC=N)C=O       2.30596    0.923920    0.691280   2.8260   72.50 -0.2564 -0.0424  0.2140  1583.0940  0.144337 -476.213179 -476.202907 -476.201963 -476.249668  34.918 -1693.812453 -1703.363768 -1713.439680 -1573.320058
118638  gdb_118639                  OCCC(OC=O)C=O       2.36212    0.913400    0.688970   3.8853   67.71 -0.2713 -0.0501  0.2212  1561.9110  0.132133 -496.116025 -496.105954 -496.105009 -496.152278  33.909 -1645.118382 -1653.907274 -1663.389562 -1531.215459
118639  gdb_118640                C(CO)N(CC=O)C=O       2.09530    1.072240    0.776090   4.1327   71.09 -0.2464 -0.0346  0.2118  1444.5999  0.144666 -476.240648 -476.230371 -476.229427 -476.277798  34.537 -1711.049498 -1720.597675 -1730.673587 -1590.971886
118640  gdb_118641                   CCCC(CCC)C#C       2.69430    0.712650    0.591330   0.4798   95.99 -0.2581  0.0538  0.3119  2013.3414  0.226125 -352.340918 -352.329227 -352.328283 -352.378388  42.097 -2331.573695 -2346.456954 -2360.683838 -2165.974698
118641  gdb_118642                   CCCC(CCC)C#N       2.78271    0.711240    0.593930   3.7872   90.75 -0.3077  0.0356  0.3433  1987.2695  0.215972 -368.450438 -368.439091 -368.438147 -368.487823  39.982 -2251.694310 -2265.904251 -2279.538139 -2092.419348
118642  gdb_118643                   CCCC(CCO)C#C       2.71354    0.712300    0.589580   1.0472   88.60 -0.2572  0.0512  0.3084  1941.7055  0.202678 -388.260698 -388.249187 -388.248242 -388.298092  40.854 -2144.901691 -2158.120168 -2171.160432 -1992.369940
118643  gdb_118644                   CCCC(CCO)C#N       2.80202    0.711130    0.592180   2.9681   83.43 -0.2739  0.0326  0.3065  1915.5585  0.192484 -404.369890 -404.358721 -404.357777 -404.407182  38.752 -2064.816482 -2077.360387 -2089.808283 -1918.598100
118644  gdb_118645                   CCCC(COC)C#C       2.80051    0.744410    0.615880   1.3447   89.41 -0.2526  0.0553  0.3079  1901.8066  0.202219 -388.252415 -388.240908 -388.239964 -388.289959  40.337 -2139.704034 -2152.925021 -2165.965913 -1987.266410
118645  gdb_118646                   CCCC(COC)C#N       2.92281    0.742310    0.619730   4.4280   84.27 -0.2689  0.0367  0.3056  1873.8351  0.192072 -404.361675 -404.350526 -404.349582 -404.399069  38.236 -2059.661496 -2072.217951 -2084.665847 -1913.507119
118646  gdb_118647                   CCCC(NCC)C#N       1.40515    1.127160    0.660560   4.9256   87.68 -0.2358  0.0380  0.2738  1770.5283  0.204323 -384.481379 -384.470061 -384.469116 -384.519117  39.645 -2122.505894 -2135.844853 -2148.885118 -1969.829817
118647  gdb_118648                   CCCC(OCC)C#C       1.78164    0.983780    0.666750   0.7450   89.70 -0.2601  0.0410  0.3012  1777.0172  0.201978 -388.259213 -388.247752 -388.246808 -388.296756  40.531 -2143.969840 -2157.219692 -2170.260584 -1991.531588
118648  gdb_118649                   CCCC(OCC)C#N       1.81007    0.977130    0.667340   3.5026   84.54 -0.2817  0.0217  0.3034  1753.1837  0.191666 -404.366743 -404.355608 -404.354664 -404.404168  38.536 -2062.841711 -2075.406951 -2087.854847 -1916.706788
118649  gdb_118650                   CCNC(CCO)C#N       1.58468    1.248570    0.733860   5.6225   80.67 -0.2319  0.0387  0.2706  1566.8574  0.181335 -420.408056 -420.397280 -420.396336 -420.444747  37.840 -1940.161819 -1952.063155 -1963.918055 -1799.943678
118650  gdb_118651                   CCNC(CNC)C#N       1.73166    1.011350    0.672730   4.6779   85.19 -0.2328  0.0338  0.2666  1733.3639  0.193667 -400.522883 -400.511926 -400.510982 -400.559821  38.295 -1999.945857 -2012.622166 -2025.070062 -1853.145146
118651  gdb_118652                   CCNC(COC)C#N       2.12351    1.009270    0.789240   3.7337   80.54 -0.2373  0.0298  0.2671  1554.0673  0.180828 -420.395094 -420.384085 -420.383141 -420.432580  37.614 -1932.028047 -1943.783174 -1955.638074 -1792.308776
118652  gdb_118653                   CCOC(CCO)C#C       1.79729    0.975110    0.662970   1.5962   82.16 -0.2571  0.0357  0.2927  1714.9320  0.178700 -424.179115 -424.167911 -424.166967 -424.216415  39.239 -1957.374391 -1969.007780 -1980.862680 -1817.898593
118653  gdb_118654                   CCOC(CCO)C#N       1.82818    0.968100    0.663520   3.0275   77.13 -0.2746  0.0161  0.2907  1691.1055  0.168337 -440.286022 -440.275140 -440.274195 -440.323209  37.260 -1875.855324 -1886.801591 -1898.062868 -1742.685992
118654  gdb_118655                   CCOC(CNC)C#N       2.72775    0.805240    0.649600   2.8026   81.30 -0.2339  0.0155  0.2493  1786.5506  0.180622 -420.400772 -420.389742 -420.388798 -420.438053  37.687 -1935.591044 -1947.332992 -1959.187892 -1795.743133
118655  gdb_118656                   CCOC(COC)C#C       1.90382    1.151750    0.861540   1.5361   81.77 -0.2467  0.0379  0.2846  1467.9105  0.178416 -424.168106 -424.157002 -424.156058 -424.205242  38.611 -1950.466144 -1962.162285 -1974.017185 -1810.887435
118656  gdb_118657                   CCOC(COC)C#N       1.92524    1.154870    0.863720   4.1585   76.82 -0.2646  0.0185  0.2831  1444.1027  0.168038 -440.275042 -440.264249 -440.263305 -440.312032  36.671 -1868.965275 -1879.967391 -1891.229295 -1735.672324
118657  gdb_118658                   COCC(CCO)C#C       2.82396    0.743920    0.614060   0.1537   82.05 -0.2537  0.0527  0.3064  1830.9326  0.178759 -424.172249 -424.160921 -424.159977 -424.209702  39.104 -1953.065914 -1964.621492 -1976.476392 -1813.686125
118658  gdb_118659                   COCC(CCO)C#N       2.94712    0.742290    0.618020   3.3767   76.97 -0.2701  0.0336  0.3037  1802.4748  0.168576 -440.281178 -440.270207 -440.269263 -440.318481  37.009 -1872.815671 -1883.706089 -1894.967993 -1739.719129
118659  gdb_118660                   COCC(COC)C#C       2.89745    0.778870    0.642020   2.3555   82.83 -0.2517  0.0569  0.3086  1793.8896  0.178244 -424.162889 -424.151545 -424.150601 -424.200593  38.595 -1947.192430 -1958.737968 -1970.592868 -1807.970146
118660  gdb_118661                   COCC(COC)C#N       3.05272    0.776590    0.647430   5.1922   77.78 -0.2680  0.0381  0.3060  1763.5401  0.168075 -440.271894 -440.260905 -440.259961 -440.309443  36.517 -1866.989877 -1877.869001 -1889.130905 -1734.047703
118661  gdb_118662                   C#CC(CCO)CCO       2.73338    0.711570    0.587630   2.3251   81.23 -0.2574  0.0484  0.3058  1870.8075  0.179198 -424.180360 -424.169026 -424.168081 -424.217679  39.622 -1958.155640 -1969.707453 -1981.561725 -1818.691764
118662  gdb_118663                 C(CO)C(CCO)C#N       2.82231    0.710780    0.590350   2.5955   76.14 -0.2746  0.0295  0.3041  1844.2595  0.168965 -440.289214 -440.278220 -440.277276 -440.326426  37.527 -1877.858333 -1888.734319 -1899.996223 -1744.704688
118663  gdb_118664                   CCCC(CCC)C=O       2.57902    0.713730    0.587300   2.5797   90.84 -0.2445 -0.0179  0.2266  2014.6920  0.225913 -389.518278 -389.506490 -389.505546 -389.556880  40.978 -2306.192839 -2321.014601 -2335.241486 -2141.048158
118664  gdb_118665                   CCCC(CCO)C=O       2.60644    0.712820    0.586070   1.4250   83.63 -0.2475 -0.0208  0.2267  1941.9711  0.202455 -425.438261 -425.426674 -425.425730 -425.476710  39.728 -2119.648218 -2132.818377 -2145.859269 -1967.522467
118665  gdb_118666                   CCCC(COC)C=O       2.78196    0.743490    0.614760   3.5233   84.46 -0.2437 -0.0156  0.2281  1894.7003  0.202129 -425.431321 -425.419815 -425.418871 -425.469447  39.207 -2115.293306 -2128.514293 -2141.555185 -1962.964869
118666  gdb_118667                   CCCC(OCC)C=O       1.61487    1.007950    0.654360   2.1566   84.54 -0.2414 -0.0282  0.2133  1793.3417  0.201754 -425.438287 -425.426799 -425.425855 -425.476503  39.471 -2119.664534 -2132.896816 -2145.937708 -1967.392572
118667  gdb_118668                   CCCN(CCC)C=O       1.93912    0.891520    0.657540   3.8051   88.08 -0.2358  0.0340  0.2698  1822.8276  0.215962 -405.587677 -405.576358 -405.575414 -405.625621  39.547 -2201.137165 -2215.364049 -2228.997937 -2041.956957
118668  gdb_118669                   CCCN(CCO)C=O       3.21918    0.788350    0.674980   5.4019   80.84 -0.2445  0.0135  0.2580  1724.3946  0.193514 -441.512203 -441.501716 -441.500772 -441.548780  37.245 -2017.443318 -2030.414556 -2042.862452 -1870.520243
118669  gdb_118670                   CCOC(CCO)C=O       1.62325    1.000630    0.651460   2.8407   77.32 -0.2436 -0.0322  0.2114  1731.1164  0.178423 -461.358063 -461.346817 -461.345872 -461.396084  38.207 -1932.990019 -1944.596425 -1956.450698 -1793.710631
118670  gdb_118671                   CCOC(COC)C=O       1.78465    1.168020    0.801690   3.2020   76.61 -0.2419 -0.0287  0.2132  1510.7131  0.178169 -461.347407 -461.336261 -461.335317 -461.385129  37.628 -1926.303283 -1937.972440 -1949.827340 -1786.836270
118671  gdb_118672                   COCC(CCO)C=O       2.81653    0.742720    0.613750   2.3156   77.15 -0.2469 -0.0187  0.2282  1822.8516  0.178688 -461.351383 -461.340065 -461.339121 -461.389400  37.962 -1928.798259 -1940.359484 -1952.214384 -1789.516361
118672  gdb_118673                   COCC(COC)C=O       2.92106    0.779980    0.641990   4.5668   78.09 -0.2423 -0.0127  0.2296  1782.0977  0.178200 -461.342248 -461.330966 -461.330022 -461.380175  37.436 -1923.065964 -1934.649780 -1946.504680 -1783.727590
118673  gdb_118674                 C(CO)C(CCO)C=O       2.63465    0.711680    0.584760   0.8610   76.46 -0.2505 -0.0238  0.2268  1869.4879  0.179004 -461.358094 -461.346715 -461.345771 -461.396371  38.468 -1933.009472 -1944.532419 -1956.387319 -1793.890726
118674  gdb_118675                 C(CO)N(CCO)C=O       2.92186    0.926570    0.794340   4.3285   73.10 -0.2501  0.0047  0.2548  1475.1966  0.170111 -477.433169 -477.422994 -477.422049 -477.469651  35.888 -1831.515538 -1842.904827 -1854.166103 -1697.647788
118675  gdb_118676                CC1(CCO)C(O)C1O       3.04396    0.849420    0.820620   0.7038   75.00 -0.2285  0.0540  0.2825  1500.6427  0.179535 -461.329348 -461.318556 -461.317612 -461.365306  39.070 -1914.971098 -1926.862393 -1938.717293 -1774.397159
118676  gdb_118677                CC1C(C)C1(C)CCO       2.70078    0.856900    0.808370   1.3737   89.61 -0.2512  0.0781  0.3293  1612.8325  0.226332 -389.482258 -389.470675 -389.469731 -389.518885  42.056 -2283.589965 -2298.540367 -2312.767251 -2117.205953
118677  gdb_118678                CC1C(C)C1(O)CCO       2.88041    0.866530    0.806120   0.5627   82.41 -0.2473  0.0599  0.3072  1567.3386  0.202678 -425.411482 -425.400158 -425.399214 -425.447928  40.857 -2102.844155 -2116.179349 -2129.220241 -1949.461503
118678  gdb_118679                CC1C(O)C1(C)CCO       2.88314    0.848050    0.812050   2.0874   82.36 -0.2396  0.0669  0.3066  1562.4822  0.202741 -425.406600 -425.395263 -425.394319 -425.443154  40.773 -2099.780656 -2113.107692 -2126.148584 -1946.465775
118679  gdb_118680                CC1C(O)C1(O)CCO       3.08928    0.874230    0.821160   2.2123   75.19 -0.2329  0.0545  0.2874  1502.5699  0.179380 -461.336534 -461.325717 -461.324773 -461.372496  39.136 -1919.480378 -1931.355985 -1943.210885 -1778.908949
118680  gdb_118681                CC1N(C)C1(C)CCO       2.85643    0.871020    0.833050   2.0445   86.19 -0.2139  0.0762  0.2902  1561.1282  0.214353 -405.517950 -405.506457 -405.505513 -405.554705  41.311 -2157.382845 -2171.500542 -2185.134430 -1997.456528
118681  gdb_118682                CCCC1(C)C(C)C1C       2.02235    1.015420    0.935830   0.0553   96.67 -0.2483  0.0789  0.3272  1554.9048  0.249933 -353.561457 -353.549749 -353.548805 -353.598016  43.244 -2469.621283 -2486.270979 -2501.683855 -2290.079663
118682  gdb_118683                CCCC1(C)C(C)C1O       2.10385    1.040290    0.940600   1.2873   89.51 -0.2368  0.0605  0.2973  1496.7390  0.226224 -389.486347 -389.474868 -389.473923 -389.522990  42.009 -2286.155849 -2301.171512 -2315.397768 -2119.781878
118683  gdb_118684                CCCC1(C)C(C)N1C       2.12715    1.031220    0.948020   1.2085   93.45 -0.2087  0.0779  0.2866  1513.9041  0.237926 -369.595669 -369.584104 -369.583160 -369.632127  42.502 -2342.485449 -2358.335699 -2373.155579 -2169.257825
118684  gdb_118685                CCCC1(C)C(O)C1O       2.13819    1.085920    0.959900   1.9409   82.20 -0.2271  0.0556  0.2827  1424.1674  0.203323 -425.409499 -425.398702 -425.397758 -425.445049  40.168 -2101.599805 -2115.265696 -2128.306588 -1947.654904
118685  gdb_118686                CCCC1(O)C(C)C1C       2.10846    0.998560    0.934870   1.3763   89.45 -0.2405  0.0744  0.3149  1521.2839  0.226039 -389.488665 -389.477160 -389.476216 -389.525182  42.196 -2287.610415 -2302.609763 -2316.836647 -2121.157378
118686  gdb_118687                CCCC1(O)C(C)C1O       2.19459    1.028850    0.948290   1.2268   82.47 -0.2408  0.0697  0.3105  1456.3797  0.202545 -425.413137 -425.401981 -425.401036 -425.449390  40.827 -2103.882682 -2117.323298 -2130.363562 -1950.378921
118687  gdb_118688                CCCC1(O)C(O)C1O       2.23833    1.056940    0.953490   1.0756   75.01 -0.2244  0.0505  0.2748  1395.6843  0.179381 -461.334511 -461.323906 -461.322962 -461.370109  39.148 -1918.210927 -1930.219567 -1942.074467 -1777.411085
118688  gdb_118689                CCOC1(C)C(C)C1C       1.98445    1.181800    1.056760   0.9525   90.00 -0.2321  0.0795  0.3116  1403.7533  0.225787 -389.484613 -389.473210 -389.472265 -389.520813  41.728 -2285.067748 -2300.131102 -2314.357358 -2118.415791
118689  gdb_118690                CCOC1(C)C(C)C1O       2.06927    1.208040    1.062930   1.7439   82.75 -0.2221  0.0692  0.2913  1348.0129  0.202398 -425.407325 -425.396232 -425.395287 -425.443467  40.260 -2100.235600 -2113.715748 -2126.756013 -1946.662185
118690  gdb_118691                CCOC1(C)C(O)C1O       2.07827    1.275860    1.093530   1.7279   75.17 -0.2269  0.0667  0.2936  1275.2515  0.179557 -461.333789 -461.323472 -461.322528 -461.368868  38.195 -1917.757865 -1929.947228 -1941.802128 -1776.632346
118691  gdb_118692                COCC1(C)C(C)C1C       2.10905    1.084680    0.993460   0.9415   90.48 -0.2480  0.0790  0.3270  1450.6985  0.226130 -389.476330 -389.464867 -389.463923 -389.512769  41.429 -2279.870091 -2294.895794 -2309.122678 -2113.368108
118692  gdb_118693                COCC1(C)C(C)C1O       2.21873    1.086150    0.991340   1.6484   83.46 -0.2423  0.0733  0.3156  1406.7790  0.202485 -425.399970 -425.388777 -425.387833 -425.436264  40.163 -2095.620271 -2109.037669 -2122.078561 -1942.142238
118693  gdb_118694                COCC1(C)C(C)N1C       2.22296    1.102180    1.010720   2.1625   87.30 -0.2117  0.0763  0.2879  1408.7902  0.213959 -405.510234 -405.498829 -405.497885 -405.546684  40.764 -2152.540985 -2166.713903 -2180.347791 -1992.423279
118694  gdb_118695                COCC1(C)C(O)C1O       2.27386    1.114460    0.994300   1.3316   76.04 -0.2320  0.0546  0.2866  1347.9644  0.179398 -461.322411 -461.311815 -461.310870 -461.358065  38.369 -1910.618068 -1922.632355 -1934.486628 -1769.853366
118695  gdb_118696                COCC1(O)C(C)C1C       2.24314    1.052190    0.983560   1.8757   83.32 -0.2331  0.0777  0.3108  1424.5835  0.202712 -425.403878 -425.392797 -425.391852 -425.440023  40.068 -2098.072576 -2111.560255 -2124.600519 -1944.501044
118696  gdb_118697                COCC1(O)C(C)C1O       2.36565    1.060100    0.988430   1.5963   76.24 -0.2348  0.0702  0.3050  1373.5289  0.179187 -461.327447 -461.316732 -461.315788 -461.363190  38.703 -1913.778203 -1925.717817 -1937.572717 -1773.069350
118697  gdb_118698                COCC1(O)C(O)C1O       2.42879    1.080380    0.991380   2.0990   68.84 -0.2355  0.0492  0.2848  1316.7269  0.155828 -497.248030 -497.237798 -497.236854 -497.283315  37.092 -1727.610088 -1738.075056 -1748.743964 -1599.728774
118698  gdb_118699                OCCC1(O)C(O)C1O       2.24907    1.061430    0.952810   3.5006   67.67 -0.2360  0.0433  0.2793  1332.1050  0.156043 -497.254038 -497.243714 -497.242770 -497.289433  37.793 -1731.380162 -1741.787399 -1752.456307 -1603.567874
118699  gdb_118700                CC1(CCO)C2CC1C2       3.10773    1.059150    0.922790   1.3072   85.95 -0.2618  0.0800  0.3419  1366.7637  0.206132 -388.226887 -388.217670 -388.216726 -388.260871  35.840 -2123.684984 -2138.342967 -2151.383859 -1969.013428
118700  gdb_118701                CC1(CCO)C2CC1O2       3.21173    1.045430    0.905440   1.8437   78.54 -0.2397  0.0782  0.3179  1347.2271  0.181191 -424.145322 -424.136072 -424.135128 -424.179809  34.961 -1936.168979 -1949.028521 -1960.883421 -1794.927999
118701  gdb_118702                CCCC1(C)C2CC1C2       3.06109    1.056490    0.920050   0.1202   93.22 -0.2771  0.0867  0.3638  1433.1185  0.229517 -352.306763 -352.297312 -352.296368 -352.340972  37.120 -2310.141126 -2326.430004 -2340.656888 -2142.495821
118702  gdb_118703                CCCC1(C)C2CC1O2       3.17246    1.039740    0.908490   1.9295   85.64 -0.2334  0.0837  0.3171  1405.4900  0.204526 -388.224577 -388.215135 -388.214191 -388.259151  36.222 -2122.235438 -2136.752231 -2149.793123 -1967.934112
118703  gdb_118704                CCCC1(O)C2CC1C2       3.37502    1.027710    0.916450   1.2780   86.27 -0.2539  0.0733  0.3271  1405.2282  0.205719 -388.242171 -388.232989 -388.232045 -388.276114  35.991 -2133.275831 -2147.955777 -2160.996669 -1978.578548
118704  gdb_118705                CCCC1(O)C2CC1O2       3.51073    1.015210    0.906720   1.7127   78.63 -0.2523  0.0768  0.3291  1376.2915  0.181606 -424.160956 -424.152126 -424.151182 -424.194729  34.336 -1945.979455 -1959.102551 -1970.957451 -1804.290433
118705  gdb_118706                CCOC1(C)C2CC1C2       3.12756    1.176510    1.000880   0.9573   86.59 -0.2462  0.0910  0.3372  1313.8889  0.205054 -388.236119 -388.226775 -388.225831 -388.270621  35.808 -2129.478147 -2144.056436 -2157.097328 -1975.131641
118706  gdb_118707                CCOC1(C)C2CC1O2       3.22631    1.160770    0.985220   1.8665   79.21 -0.2319  0.0807  0.3126  1287.1798  0.180243 -424.151551 -424.142315 -424.141371 -424.186041  34.833 -1940.077733 -1952.946060 -1964.800960 -1798.838635
118707  gdb_118708                COCC1(C)C2CC1C2       3.23836    1.108190    0.967490   0.9394   87.18 -0.2502  0.0847  0.3350  1343.9655  0.205626 -388.221432 -388.212158 -388.211214 -388.255738  35.372 -2120.261922 -2134.884137 -2147.925029 -1965.792424
118708  gdb_118709                COCC1(C)C2CC1O2       3.35020    1.095660    0.957820   2.6167   79.61 -0.2357  0.0797  0.3154  1312.9481  0.180778 -424.138201 -424.129017 -424.128072 -424.172532  34.407 -1931.700488 -1944.601445 -1956.455718 -1790.361616
118709  gdb_118710                COCC1(C)C2CN1C2       3.36813    1.113580    0.977070   1.2076   83.59 -0.2244  0.0749  0.2993  1315.7847  0.193941 -404.245952 -404.236729 -404.235785 -404.280379  34.631 -1987.044272 -2000.809309 -2013.257205 -1839.028076
118710  gdb_118711                COCC1(O)C2CC1C2       3.30151    1.136920    0.994360   0.9719   79.69 -0.2475  0.0767  0.3242  1287.1956  0.181638 -424.151824 -424.142670 -424.141726 -424.186349  34.341 -1940.249043 -1953.168826 -1965.023726 -1799.031907
118711  gdb_118712                COCC1(O)C2CC1O2       3.21537    1.196560    0.975250   2.0053   72.43 -0.2526  0.0684  0.3210  1242.9434  0.157640 -460.070997 -460.062293 -460.061349 -460.105397  32.635 -1753.196140 -1764.620569 -1775.289477 -1625.015504
118712  gdb_118713                OCCC1(O)C2CC1C2       3.43363    1.028260    0.917140   0.4279   78.95 -0.2549  0.0735  0.3284  1339.9749  0.182313 -424.162461 -424.153491 -424.152547 -424.196291  34.718 -1946.923856 -1959.959101 -1971.814001 -1805.270602
118713  gdb_118714                OCCC1(O)C2CC1O2       3.55989    1.009890    0.902500   1.1800   71.22 -0.2520  0.0727  0.3247  1315.2633  0.158302 -460.081335 -460.072745 -460.071801 -460.114956  33.046 -1759.683328 -1771.179293 -1781.848201 -1631.013863
118714  gdb_118715                CC1(CCO)C2CCC12       3.81211    0.865160    0.830770   1.2669   85.95 -0.2482  0.0805  0.3287  1503.8005  0.205355 -388.256633 -388.246948 -388.246004 -388.291111  36.840 -2142.350867 -2156.715175 -2169.756067 -1987.989300
118715  gdb_118716                CC1(CCO)C2CCN12       3.85400    0.892240    0.855720   2.2029   82.11 -0.2256  0.0829  0.3085  1453.6404  0.193996 -404.297750 -404.288291 -404.287347 -404.332021  35.898 -2019.547983 -2033.164928 -2045.612824 -1871.433896
118716  gdb_118717                CC1(CCO)C2COC12       3.94219    0.872500    0.835100   0.8554   78.67 -0.2309  0.0761  0.3070  1453.3497  0.181197 -424.172493 -424.162972 -424.162028 -424.207134  35.307 -1953.219026 -1965.908513 -1977.763413 -1812.074682
118717  gdb_118718                CCCC1(C)C2CCC12       2.43232    1.135760    0.919670   0.1907   92.82 -0.2452  0.0853  0.3305  1441.5368  0.228717 -352.336604 -352.326702 -352.325758 -352.371427  38.107 -2328.866622 -2344.872494 -2359.099378 -2161.606608
118718  gdb_118719                CCCC1(C)C2COC12       2.50973    1.152500    0.926480   1.5909   85.74 -0.2285  0.0793  0.3078  1394.8395  0.204528 -388.252608 -388.242819 -388.241874 -388.288447  36.582 -2139.825143 -2154.124190 -2167.164455 -1986.317616
118719  gdb_118720                CCCC1(O)C2CCC12       2.60717    1.098660    0.913790   1.3271   85.57 -0.2410  0.0722  0.3131  1413.5280  0.204999 -388.261757 -388.252124 -388.251180 -388.296235  37.013 -2145.566223 -2159.963162 -2173.004054 -1991.204656
118720  gdb_118721                CCCC1(O)C2COC12       2.71744    1.105380    0.914600   0.5996   78.50 -0.2252  0.0675  0.2928  1371.4373  0.180974 -424.176563 -424.167161 -424.166216 -424.211070  35.394 -1955.772988 -1968.537149 -1980.391421 -1814.544557
118721  gdb_118722                CCOC1(C)C2CCC12       2.36001    1.350470    1.034070   1.0083   86.03 -0.2367  0.0861  0.3228  1293.9174  0.204673 -388.260928 -388.251299 -388.250355 -388.295318  36.600 -2145.046018 -2159.445467 -2172.486359 -1990.629230
118722  gdb_118723                CCOC1(C)C2COC12       2.41140    1.387400    1.055090   1.4102   78.92 -0.2247  0.0735  0.2981  1241.2531  0.180551 -424.174629 -424.165219 -424.164275 -424.208954  35.059 -1954.559386 -1967.318526 -1979.173426 -1813.216748
118723  gdb_118724                COCC1(C)C2CCC12       2.58694    1.188060    0.968550   0.8303   86.69 -0.2490  0.0839  0.3329  1351.5687  0.205052 -388.250528 -388.240895 -388.239951 -388.285150  36.241 -2138.519924 -2152.916863 -2165.957755 -1984.248719
118724  gdb_118725                COCC1(C)C2CCN12       2.62447    1.239240    1.000410   2.4465   83.03 -0.2253  0.0767  0.3020  1301.7866  0.193325 -404.289191 -404.279695 -404.278751 -404.323662  35.441 -2014.177133 -2027.770861 -2040.218757 -1866.188548
118725  gdb_118726                COCC1(C)C2COC12       2.71635    1.184490    0.964180   1.7553   79.58 -0.2319  0.0811  0.3131  1314.6831  0.180916 -424.166037 -424.156604 -424.155660 -424.200541  34.739 -1949.167828 -1961.912536 -1973.767436 -1807.937515
118726  gdb_118727                COCC1(O)C2CCC12       2.87455    1.131840    0.960150   1.7919   79.44 -0.2361  0.0786  0.3146  1325.9704  0.181592 -424.176506 -424.167269 -424.166324 -424.210628  34.935 -1955.737220 -1968.604920 -1980.459192 -1814.267198
118727  gdb_118728                COCC1(O)C2COC12       3.01241    1.139710    0.960970   1.5400   72.25 -0.2216  0.0756  0.2972  1282.5580  0.157525 -460.091106 -460.082091 -460.081147 -460.125174  33.342 -1765.814719 -1777.043992 -1787.712900 -1637.425750
118728  gdb_118729                OCCC1(O)C2CCC12       2.64243    1.099740    0.915840   2.1489   78.18 -0.2324  0.0744  0.3068  1350.0778  0.181473 -424.180788 -424.171256 -424.170312 -424.215317  35.923 -1958.424214 -1971.106798 -1982.961698 -1817.209588
118729  gdb_118730                OCCC1(O)C2COC12       2.74714    1.103780    0.912290   1.1874   70.94 -0.2324  0.0607  0.2931  1310.2798  0.157628 -460.096341 -460.087191 -460.086246 -460.130649  34.102 -1769.099728 -1780.244288 -1790.912569 -1640.861361
118730  gdb_118731               CC1(CCO)CC(=N)O1       3.00091    0.933350    0.830970   1.5159   76.84 -0.2603  0.0281  0.2883  1446.0493  0.169394 -440.289412 -440.279729 -440.278785 -440.324331  35.748 -1877.982580 -1889.681230 -1900.943134 -1743.390057
118731  gdb_118732               CC1(CC(=O)C1)CCO       3.47684    0.817300    0.769420   3.3057   79.23 -0.2398 -0.0178  0.2221  1538.0835  0.179699 -424.233102 -424.223084 -424.222140 -424.268637  36.971 -1991.251719 -2003.629334 -2015.484234 -1850.668368
118732  gdb_118733               CC1(CCO)CC(=O)N1       3.11261    0.885140    0.800220   4.4655   76.26 -0.2455  0.0376  0.2832  1479.2644  0.169161 -440.307464 -440.297532 -440.296587 -440.342835  36.330 -1889.310372 -1900.852773 -1912.114049 -1755.001483
118733  gdb_118734               CC1(CCO)CC(=O)O1       3.02260    0.932390    0.830080   2.9872   71.70 -0.2717  0.0107  0.2824  1423.3905  0.157373 -460.194226 -460.184720 -460.183776 -460.228996  34.738 -1830.523447 -1841.444613 -1852.113521 -1702.574989
118734  gdb_118735               CCCC1(C)CC(=N)O1       2.93677    0.942530    0.837380   3.0331   84.39 -0.2564  0.0329  0.2892  1504.7579  0.192737 -404.369769 -404.359839 -404.358895 -404.404921  37.010 -2064.740553 -2078.061942 -2090.509838 -1917.179302
118735  gdb_118736               CCCC1(CC(=O)C1)C       3.40067    0.819670    0.770360   3.0311   86.50 -0.2380 -0.0162  0.2219  1605.2315  0.203037 -388.313560 -388.303292 -388.302348 -388.349394  38.280 -2178.073071 -2192.071542 -2205.112434 -2024.562407
118736  gdb_118737               CCCC1(C)CC(=O)N1       3.04735    0.889160    0.801700   4.0632   83.45 -0.2435  0.0396  0.2831  1543.0799  0.192643 -404.388305 -404.378169 -404.377225 -404.423799  37.586 -2076.372060 -2089.564182 -2102.012078 -1929.025417
118737  gdb_118738               CCCC1(C)CC(=O)O1       2.95985    0.941220    0.836480   4.2524   79.20 -0.2688  0.0156  0.2845  1482.2201  0.180706 -424.274696 -424.264938 -424.263994 -424.309709  36.006 -2017.352329 -2029.893096 -2041.747996 -1876.441418
118738  gdb_118739               CCCC1(CC(=O)C1)O       2.90191    0.911930    0.808080   1.8622   79.33 -0.2404 -0.0241  0.2163  1509.8943  0.179207 -424.240529 -424.230518 -424.229574 -424.275980  37.261 -1995.912229 -2008.294236 -2020.149136 -1855.276167
118739  gdb_118740               CCOC1(CC(=O)C1)C       3.38465    0.902100    0.835140   3.1145   80.04 -0.2399 -0.0188  0.2211  1476.6039  0.178924 -424.235992 -424.226036 -424.225092 -424.271321  36.853 -1993.065220 -2005.481741 -2017.336641 -1852.352602
118740  gdb_118741               COCC1(C)CC(=N)O1       3.29791    0.955340    0.868240   3.2819   78.13 -0.2575  0.0312  0.2887  1423.6768  0.168778 -440.281767 -440.272056 -440.271112 -440.316758  35.256 -1873.185274 -1884.866354 -1896.128258 -1738.637931
118741  gdb_118742               CC1(CC(=O)C1)COC       2.83612    0.979390    0.853120   3.0024   80.16 -0.2392 -0.0171  0.2220  1441.6330  0.179274 -424.229064 -424.219060 -424.218115 -424.264598  36.494 -1988.717838 -2001.104238 -2012.958511 -1848.133859
118742  gdb_118743               COCC1(C)CC(=O)N1       3.06739    0.970160    0.859950   4.2131   77.04 -0.2446  0.0376  0.2823  1420.2270  0.168996 -440.303366 -440.293541 -440.292596 -440.338536  35.690 -1886.738840 -1898.348384 -1909.609661 -1752.303822
118743  gdb_118744               COCC1(C)CC(=O)O1       2.81657    1.135410    0.980180   3.0573   71.96 -0.2625  0.0096  0.2721  1269.3085  0.157022 -460.186210 -460.176715 -460.175771 -460.221021  34.243 -1825.493334 -1836.421404 -1847.090312 -1697.570605
118744  gdb_118745               COCC1(CC(=O)C1)O       3.20087    0.946700    0.849660   3.6213   73.03 -0.2392 -0.0193  0.2199  1409.5788  0.155889 -460.158176 -460.148572 -460.147628 -460.193264  35.094 -1807.901747 -1818.761418 -1829.430326 -1680.152837
118745  gdb_118746               C1C(=O)CC1(CCO)O       3.54765    0.956340    0.888220   4.4251   72.13 -0.2330 -0.0149  0.2181  1341.9651  0.156792 -460.167179 -460.157903 -460.156959 -460.201635  35.114 -1813.551211 -1824.616704 -1835.285612 -1685.405715
118746  gdb_118747                CC1(CCO)CC(O)C1       2.89677    0.850280    0.758860   2.5636   81.77 -0.2545  0.0729  0.3274  1585.6946  0.204009 -425.410114 -425.399725 -425.398781 -425.445456  39.062 -2101.985723 -2115.907637 -2128.948529 -1947.910300
118747  gdb_118748                CC1CC(C)(CCO)C1       2.94500    0.827180    0.747960   1.3959   89.40 -0.2610  0.0800  0.3409  1666.9447  0.227334 -389.486061 -389.475325 -389.474381 -389.521861  40.316 -2285.976381 -2301.458283 -2315.685168 -2119.073420
118748  gdb_118749                CC1CC(C)(CCO)O1       2.51220    0.993310    0.832320   0.9307   82.21 -0.2412  0.0781  0.3194  1503.9515  0.203468 -425.418826 -425.408288 -425.407343 -425.454722  38.800 -2107.452581 -2121.280997 -2134.321261 -1953.724799
118749  gdb_118750                CC1CC(O)(CCO)C1       2.43544    0.986700    0.820220   2.2498   81.53 -0.2483  0.0663  0.3146  1508.8531  0.203719 -425.414383 -425.403907 -425.402963 -425.449915  39.239 -2104.664558 -2118.531880 -2131.572772 -1950.708363
118750  gdb_118751                CCCC1(C)CC(C)C1       2.89903    0.829160    0.749170   0.1119   96.68 -0.2723  0.0811  0.3534  1733.8155  0.250688 -353.566252 -353.555278 -353.554333 -353.602288  41.600 -2472.630189 -2489.740476 -2505.152725 -2292.760381
118751  gdb_118752                CCCC1(C)CC(C)O1       2.48757    0.990900    0.830460   1.3918   89.51 -0.2382  0.0822  0.3204  1569.9497  0.226920 -389.499006 -389.488287 -389.487342 -389.534964  40.031 -2294.099485 -2309.592055 -2323.818312 -2127.295671
118752  gdb_118753                CCCC1(C)CC(O)C1       3.02533    0.815370    0.742980   1.5697   88.96 -0.2536  0.0742  0.3278  1681.8490  0.227260 -389.490844 -389.480158 -389.479214 -389.526602  40.399 -2288.977757 -2304.491034 -2318.717919 -2122.048440
118753  gdb_118754                CCCC1(O)CC(C)C1       3.27782    0.803870    0.747030   1.3081   89.73 -0.2506  0.0722  0.3228  1706.5539  0.226970 -389.495241 -389.484488 -389.483544 -389.531090  40.516 -2291.736914 -2307.208148 -2321.435033 -2124.864701
118754  gdb_118755                CCCC1(O)CC(O)C1       2.32668    1.067020    0.857830   0.4150   82.07 -0.2472  0.0750  0.3222  1469.9625  0.203778 -425.419335 -425.409006 -425.408062 -425.454467  39.122 -2107.771983 -2121.731548 -2134.772440 -1953.564784
118755  gdb_118756                CCCC1(CN(C1)C)O       3.25410    0.833840    0.766540   1.9459   86.91 -0.2061  0.0685  0.2746  1649.2678  0.215094 -405.527089 -405.516353 -405.515409 -405.563057  39.519 -2163.117649 -2177.710371 -2191.344259 -2002.697484
118756  gdb_118757                CCOC1(C)CC(C)C1       2.87068    0.915860    0.811050   0.9946   90.20 -0.2397  0.0843  0.3240  1600.7225  0.226662 -389.490456 -389.479771 -389.478827 -389.526149  40.151 -2288.734283 -2304.248189 -2318.475073 -2121.764179
118757  gdb_118758                CCOC1(C)CC(O)C1       2.13027    1.321510    0.968730   2.5298   82.52 -0.2456  0.0764  0.3219  1342.3558  0.203595 -425.414691 -425.404592 -425.403648 -425.449552  38.509 -2104.857831 -2118.961724 -2132.002616 -1950.480577
118758  gdb_118759                CCOC1(CN(C1)C)C       2.91838    0.956220    0.840420   1.4896   87.71 -0.2051  0.0828  0.2880  1541.5902  0.214761 -405.521158 -405.510532 -405.509588 -405.556925  39.148 -2159.395893 -2174.057641 -2187.691529 -1998.849598
118759  gdb_118760                CN1CC(C1)(CCO)O       3.63580    0.802180    0.755490   1.7796   79.49 -0.2229  0.0752  0.2980  1599.5843  0.192470 -441.450269 -441.440077 -441.439133 -441.485519  37.813 -1978.579175 -1991.735529 -2004.183425 -1830.823396
118760  gdb_118761                COCC1(C)CC(C)C1       3.08368    0.868130    0.789000   0.8653   90.39 -0.2506  0.0816  0.3322  1626.4138  0.226938 -389.481394 -389.470646 -389.469702 -389.517313  39.799 -2283.047797 -2298.522169 -2312.749053 -2116.219509
118761  gdb_118762                COCC1(C)CC(C)O1       2.79804    0.983660    0.850700   1.1876   82.99 -0.2418  0.0789  0.3207  1499.4374  0.202900 -425.412647 -425.402070 -425.401126 -425.448676  38.353 -2103.575203 -2117.379146 -2130.420038 -1949.930879
118762  gdb_118763                COCC1(C)CC(O)C1       3.24187    0.851560    0.781820   2.1658   82.74 -0.2546  0.0739  0.3285  1575.2611  0.203508 -425.405946 -425.395507 -425.394563 -425.441477  38.594 -2099.370265 -2113.260804 -2126.301696 -1945.413442
118763  gdb_118764                COCC1(O)CC(C)C1       2.66749    1.011970    0.859810   1.9846   82.83 -0.2475  0.0787  0.3262  1479.8141  0.203661 -425.410834 -425.400505 -425.399561 -425.446331  38.358 -2102.437529 -2116.397094 -2129.437986 -1948.459371
118764  gdb_118765                COCC1(O)CC(O)C1       2.55541    1.105660    0.906100   1.6757   75.74 -0.2478  0.0752  0.3230  1371.4740  0.180408 -461.336549 -461.326639 -461.325695 -461.371389  36.964 -1919.489790 -1931.934549 -1943.789449 -1778.214296
118765  gdb_118766                CN1CC(C1)(COC)O       3.60586    0.865400    0.805760   2.8396   80.69 -0.2059  0.0750  0.2809  1546.0523  0.191863 -441.443049 -441.432786 -441.431842 -441.478622  37.295 -1974.048560 -1987.160361 -1999.608257 -1826.495466
118766  gdb_118767                OCCC1(O)CC(O)C1       2.91871    1.077260    0.931260   1.7821   74.88 -0.2389  0.0616  0.3006  1322.6662  0.181128 -461.345595 -461.335979 -461.335035 -461.379811  37.091 -1925.166237 -1937.795483 -1949.650383 -1783.499177
118767  gdb_118768                CC1(C)CC1(C)CCO       2.80071    0.918740    0.793430   1.2771   89.90 -0.2515  0.0807  0.3323  1578.7686  0.225972 -389.482013 -389.470480 -389.469536 -389.518811  42.319 -2283.436225 -2298.418002 -2312.644886 -2117.159518
118768  gdb_118769                CC1(C)CC1(O)CCO       2.95450    0.908750    0.798190   0.4818   82.66 -0.2465  0.0683  0.3148  1540.0893  0.202337 -425.411567 -425.400406 -425.399461 -425.447542  41.186 -2102.897493 -2116.334971 -2129.375235 -1949.219284
118769  gdb_118770                CC1(C)NC1(C)CCO       2.39531    1.198840    0.969550   2.0193   86.15 -0.2210  0.0668  0.2877  1364.7423  0.215085 -405.530856 -405.519775 -405.518831 -405.566929  41.205 -2165.481476 -2179.857707 -2193.491595 -2005.127198
118770  gdb_118771                CC1(C)OC1(C)CCO       2.85684    0.962120    0.819870   0.6557   82.51 -0.2537  0.0808  0.3345  1508.0396  0.201662 -425.417325 -425.405966 -425.405022 -425.453872  40.977 -2106.510690 -2119.823921 -2132.864813 -1953.191416
118771  gdb_118772                CC1(O)CC1(C)CCO       2.86386    0.933910    0.811150   2.3207   82.83 -0.2474  0.0733  0.3207  1517.6785  0.202278 -425.409996 -425.398808 -425.397863 -425.446103  41.182 -2101.911677 -2115.332211 -2128.372476 -1948.316299
118772  gdb_118773                CC1(O)CC1(O)CCO       3.06682    1.059870    0.916650   2.9301   75.98 -0.2283  0.0620  0.2903  1347.9064  0.179417 -461.344103 -461.333777 -461.332833 -461.378753  39.266 -1924.229993 -1936.413708 -1948.268608 -1782.835273
118773  gdb_118774                CCCC1(C)CC1(C)C       2.76037    0.917330    0.793750   0.0610   97.22 -0.2487  0.0798  0.3285  1646.2388  0.249312 -353.561878 -353.550098 -353.549154 -353.599055  43.609 -2469.885464 -2486.489980 -2501.902856 -2290.731645
118774  gdb_118775                CCCC1(C)CC1(C)O       2.83924    0.917310    0.796960   1.2685   90.06 -0.2446  0.0732  0.3178  1593.3198  0.225754 -389.490005 -389.478656 -389.477711 -389.526069  42.423 -2288.451277 -2303.548516 -2317.774773 -2121.713978
118775  gdb_118776                CCCC1(C)OC1(C)C       2.82337    0.959090    0.816490   1.6188   89.91 -0.2519  0.0812  0.3331  1578.0135  0.225061 -389.497216 -389.485638 -389.484693 -389.533944  42.250 -2292.976244 -2307.929784 -2322.156040 -2126.655611
118776  gdb_118777                CCCC1(O)CC1(C)C       2.91990    0.915110    0.801820   1.2847   90.21 -0.2475  0.0733  0.3208  1602.6125  0.225678 -389.491466 -389.480071 -389.479126 -389.527611  42.459 -2289.368068 -2304.436441 -2318.662698 -2122.681597
118777  gdb_118778                CCCC1(O)CC1(C)O       3.02309    0.912440    0.806330   2.3566   82.85 -0.2293  0.0608  0.2900  1551.9364  0.202252 -425.419348 -425.408440 -425.407496 -425.454969  40.942 -2107.780141 -2121.376378 -2134.417270 -1953.879793
118778  gdb_118779                CCOC1(C)CC1(C)C       2.71041    1.048250    0.882630   0.9265   90.62 -0.2407  0.0831  0.3238  1491.8350  0.225261 -389.486104 -389.474743 -389.473799 -389.522202  42.111 -2286.003364 -2301.093073 -2315.319957 -2119.287401
118779  gdb_118780                CCOC1(C)CC1(C)O       2.77503    1.049030    0.887020   1.5615   83.48 -0.2383  0.0775  0.3157  1440.5206  0.201456 -425.413023 -425.401930 -425.400985 -425.448788  41.050 -2103.811146 -2117.291295 -2130.331559 -1950.001160
118780  gdb_118781                COCC1(C)CC1(C)C       2.89733    0.961570    0.833470   0.9932   90.90 -0.2492  0.0782  0.3274  1546.2487  0.225715 -389.476493 -389.465098 -389.464154 -389.512763  41.733 -2279.972375 -2295.040749 -2309.267633 -2113.364343
118781  gdb_118782                COCC1(C)CC1(C)O       2.96577    0.964660    0.838990   1.7085   83.83 -0.2477  0.0706  0.3183  1492.2576  0.201938 -425.403820 -425.392716 -425.391772 -425.439733  40.622 -2098.036181 -2111.509427 -2124.550319 -1944.319066
118782  gdb_118783                COCC1(C)NC1(C)C       2.99492    0.965130    0.830100   1.4979   87.46 -0.2320  0.0767  0.3087  1528.9620  0.214246 -405.522204 -405.510857 -405.509912 -405.558635  41.012 -2160.052268 -2174.261582 -2187.894842 -1999.922639
118783  gdb_118784                COCC1(C)OC1(C)C       3.06330    0.970650    0.829440   2.3527   83.68 -0.2514  0.0798  0.3312  1512.0409  0.201068 -425.409357 -425.397906 -425.396962 -425.446287  40.569 -2101.510698 -2114.766198 -2127.807090 -1948.431760
118784  gdb_118785                COCC1(O)CC1(C)C       3.09145    0.961410    0.846820   1.9032   83.93 -0.2375  0.0776  0.3151  1498.3658  0.202376 -425.406527 -425.395610 -425.394666 -425.442121  40.305 -2099.734848 -2113.325438 -2126.366330 -1945.817558
118785  gdb_118786                COCC1(O)CC1(C)O       3.17701    0.958460    0.848510   2.8467   76.39 -0.2332  0.0672  0.3004  1449.5601  0.178593 -461.333227 -461.322597 -461.321653 -461.368642  39.133 -1917.405205 -1929.398157 -1941.253057 -1776.490529
118786  gdb_118787                 CC1(CCO)CC1C#C       4.33945    0.746680    0.717160   1.8338   86.71 -0.2389  0.0479  0.2867  1627.5264  0.179591 -387.043745 -387.033255 -387.032311 -387.079260  38.644 -2009.104350 -2021.186409 -2033.041309 -1868.764473
118787  gdb_118788                 CC1(CCO)CC1C#N       4.35298    0.749470    0.719480   4.7365   80.95 -0.2767  0.0289  0.3056  1593.2743  0.169457 -403.152333 -403.142226 -403.141281 -403.187699  36.432 -1928.640126 -1940.073340 -1951.334617 -1794.584124
118788  gdb_118789                 CC1(CCO)NC1C#C       3.82598    0.897340    0.821770   2.7462   83.15 -0.2343  0.0449  0.2792  1445.0268  0.168403 -403.086499 -403.076279 -403.075335 -403.121724  37.641 -1887.328699 -1898.691004 -1909.952908 -1753.184217
118789  gdb_118790                 CC1(CCO)NC1C#N       3.80802    0.905940    0.827340   6.1427   77.47 -0.2617  0.0243  0.2861  1409.0745  0.158198 -419.194182 -419.184362 -419.183418 -419.229187  35.486 -1806.296579 -1817.020708 -1827.689616 -1678.391420
118790  gdb_118791                 CC1(CCO)OC1C#C       4.80826    0.753070    0.713920   1.4045   79.32 -0.2545  0.0187  0.2732  1589.2050  0.155423 -422.969124 -422.958851 -422.957907 -423.004638  37.066 -1825.945768 -1836.386263 -1847.055171 -1698.720201
118791  gdb_118792                 CC1(CCO)OC1C#N       4.81983    0.754600    0.715310   3.0977   73.83 -0.2767 -0.0040  0.2727  1557.4005  0.145068 -439.073672 -439.063745 -439.062801 -439.109039  35.025 -1742.946408 -1752.714841 -1762.790753 -1622.005971
118792  gdb_118793                 CCCC1(C)CC1C#C       2.10588    1.063520    0.810230   0.9417   93.42 -0.2369  0.0509  0.2878  1540.6053  0.203080 -351.123861 -351.113187 -351.112243 -351.159529  39.895 -2195.711094 -2209.455424 -2222.496316 -2042.352287
118793  gdb_118794                 CCCC1(C)CC1C#N       2.12679    1.067650    0.815110   4.3503   87.80 -0.2785  0.0319  0.3105  1509.1630  0.192969 -367.232678 -367.222395 -367.221451 -367.268178  37.681 -2115.390570 -2128.491075 -2140.938971 -1968.303715
118794  gdb_118795                 CCCC1(C)NC1C#C       2.15051    1.067650    0.811320   1.7516   90.01 -0.2399  0.0386  0.2786  1520.6716  0.191764 -367.164886 -367.154380 -367.153435 -367.200492  38.954 -2072.850480 -2085.811051 -2098.258319 -1925.830141
118795  gdb_118796                 CCCC1(C)NC1C#N       2.17177    1.070280    0.815020   4.9278   84.45 -0.2686  0.0180  0.2865  1490.7778  0.181480 -383.271977 -383.261817 -383.260872 -383.307439  36.881 -1991.446875 -2003.735383 -2015.589656 -1850.713549
118796  gdb_118797                 CCCC1(C)OC1C#C       2.13879    1.100650    0.822190   1.6934   86.07 -0.2562  0.0226  0.2787  1488.3605  0.178722 -387.049230 -387.038711 -387.037767 -387.085133  38.355 -2012.546237 -2024.610098 -2036.464998 -1872.449833
118797  gdb_118798                 CCCC1(C)OC1C#N       2.16537    1.101210    0.825180   4.0374   80.65 -0.2916  0.0001  0.2917  1459.7481  0.168395 -403.154308 -403.144127 -403.143183 -403.190135  36.309 -1929.879457 -1941.266235 -1952.528139 -1796.112736
118798  gdb_118799                 CCCC1(O)CC1C#C       2.24598    1.037650    0.806890   1.8390   86.03 -0.2408  0.0466  0.2874  1506.5310  0.179241 -387.049006 -387.038580 -387.037635 -387.084493  38.790 -2012.405675 -2024.527894 -2036.382167 -1872.048227
118799  gdb_118800                 CCCC1(O)CC1C#N       2.26976    1.040900    0.811610   4.6559   80.59 -0.2801  0.0274  0.3075  1475.3707  0.169040 -403.157152 -403.147091 -403.146147 -403.192491  36.626 -1931.664092 -1943.126172 -1954.388076 -1797.591147
118800  gdb_118801                 CCOC1(C)CC1C#C       2.01868    1.262190    0.902480   1.8192   86.59 -0.2363  0.0532  0.2895  1394.8850  0.178661 -387.041688 -387.031226 -387.030282 -387.077339  38.500 -2007.813564 -2019.913193 -2031.768093 -1867.559028
118801  gdb_118802                 CCOC1(C)CC1C#N       2.02418    1.279620    0.911820   5.1709   81.16 -0.2676  0.0342  0.3017  1361.2430  0.168475 -403.150554 -403.140462 -403.139518 -403.186055  36.336 -1927.523788 -1938.966414 -1950.228319 -1793.552499
118802  gdb_118803                 COCC1(C)CC1C#C       2.28868    1.088730    0.845960   0.5841   87.01 -0.2418  0.0485  0.2902  1450.9931  0.179172 -387.037687 -387.027213 -387.026269 -387.073287  38.144 -2005.302901 -2017.394999 -2029.249899 -1865.016361
118803  gdb_118804                 COCC1(C)CC1C#N       2.31023    1.093950    0.851890   3.4926   81.46 -0.2638  0.0294  0.2932  1418.9543  0.169084 -403.146084 -403.136006 -403.135062 -403.181466  35.938 -1924.718823 -1936.170234 -1947.432138 -1790.672860
118804  gdb_118805                 COCC1(C)NC1C#C       2.38212    1.077720    0.837710   1.4583   83.49 -0.2440  0.0364  0.2804  1439.9370  0.167845 -403.077479 -403.067183 -403.066239 -403.112957  37.213 -1881.668568 -1892.983182 -1904.245086 -1747.682846
118805  gdb_118806                 COCC1(C)NC1C#N       2.40558    1.080960    0.842050   4.1113   78.04 -0.2647  0.0153  0.2801  1409.5947  0.157569 -419.184177 -419.174232 -419.173288 -419.219510  35.137 -1800.018352 -1810.664042 -1821.332950 -1672.319015
118806  gdb_118807                 COCC1(C)OC1C#C       2.40950    1.092820    0.840390   2.3271   79.58 -0.2565  0.0197  0.2761  1417.7582  0.154884 -422.960742 -422.950484 -422.949540 -422.996281  36.576 -1820.685988 -1831.135895 -1841.804803 -1693.476109
118807  gdb_118808                 COCC1(C)OC1C#N       2.42669    1.099320    0.846010   3.4936   74.26 -0.2708 -0.0032  0.2675  1386.2052  0.144550 -439.065397 -439.055486 -439.054542 -439.100777  34.541 -1737.753771 -1747.532244 -1757.608156 -1616.821492
118808  gdb_118809                 COCC1(N)CC1C#N       2.42613    1.077890    0.852590   4.0424   78.02 -0.2427  0.0294  0.2721  1396.9563  0.158124 -419.188604 -419.178659 -419.177715 -419.223804  35.578 -1802.796334 -1813.442024 -1824.110932 -1675.013539
118809  gdb_118810                 COCC1(O)CC1C#C       2.51893    1.054310    0.843820   1.9629   79.54 -0.2438  0.0481  0.2919  1414.9445  0.155705 -422.963657 -422.953584 -422.952640 -422.998873  36.784 -1822.515177 -1833.081173 -1843.750081 -1695.102612
118810  gdb_118811                 COCC1(O)CC1C#N       2.55480    1.055880    0.848030   3.7738   74.21 -0.2704  0.0280  0.2984  1384.5457  0.145538 -439.071513 -439.061834 -439.060890 -439.106524  34.593 -1741.591616 -1751.515671 -1761.591583 -1620.427786
118811  gdb_118812                 OCCC1(O)CC1C#C       2.26993    1.031240    0.804940   0.9740   78.68 -0.2426  0.0425  0.2851  1448.1788  0.155897 -422.968657 -422.958489 -422.957545 -423.003906  37.485 -1825.652722 -1836.159105 -1846.828013 -1698.260865
118812  gdb_118813                 OCCC1(O)CC1C#N       2.29745    1.032810    0.808930   4.4125   73.30 -0.2716  0.0230  0.2945  1418.1736  0.145623 -439.076194 -439.066370 -439.065426 -439.111344  35.353 -1744.528986 -1754.362052 -1764.437964 -1623.452379
118813  gdb_118814                 CC1(CCO)CC1C=O       3.74344    0.720560    0.690700   4.3824   81.51 -0.2438 -0.0170  0.2267  1678.7393  0.179939 -424.222007 -424.211623 -424.210679 -424.257819  37.327 -1984.289507 -1996.437454 -2008.292354 -1843.879976
118814  gdb_118815                 CC1(CCO)CN1C=O       2.10320    1.124410    0.839290   4.0732   77.42 -0.2492  0.0033  0.2526  1415.3878  0.168454 -440.276272 -440.266087 -440.265143 -440.311859  36.262 -1869.737112 -1881.120752 -1892.382656 -1735.563765
118815  gdb_118816                 CC1(CCO)NC1C=O       3.42085    0.865170    0.798090   4.8715   77.75 -0.2390 -0.0205  0.2184  1481.9272  0.168543 -440.266799 -440.256670 -440.255726 -440.302260  36.454 -1863.792719 -1875.211500 -1886.473404 -1729.540306
118816  gdb_118817                 CC1(CCO)OC1C=O       4.61750    0.770180    0.727810   2.4597   74.10 -0.2576 -0.0427  0.2150  1557.5411  0.155544 -460.145553 -460.135360 -460.134416 -460.181286  35.739 -1799.980701 -1810.470769 -1821.139677 -1672.636535
118817  gdb_118818                 CCCC1(C)CC1C=O       2.41527    0.886690    0.743310   3.4805   88.59 -0.2419 -0.0158  0.2262  1642.2982  0.203331 -388.302279 -388.291685 -388.290741 -388.338319  38.613 -2170.994142 -2184.788045 -2197.828937 -2017.612745
118818  gdb_118819                 CCCC1(C)CN1C=O       3.07009    0.839530    0.794860   3.7480   84.81 -0.2482  0.0050  0.2532  1581.3076  0.192102 -404.357606 -404.347232 -404.346288 -404.393376  37.421 -2057.108161 -2070.150936 -2082.598832 -1909.934711
118819  gdb_118820                 CCCC1(C)NC1C=O       2.42546    0.906980    0.754880   3.3900   84.79 -0.2442 -0.0260  0.2183  1607.0266  0.191896 -404.344441 -404.333968 -404.333024 -404.380560  37.797 -2048.847005 -2061.827657 -2074.275553 -1901.892555
118820  gdb_118821                 CCCC1(C)OC1C=O       2.11288    1.168330    0.850840   3.2203   81.00 -0.2560 -0.0405  0.2155  1440.2201  0.178941 -424.225868 -424.215455 -424.214511 -424.261883  37.031 -1986.712319 -1998.842068 -2010.696968 -1846.430172
118821  gdb_118822                 CCCC1(O)CC1C=O       2.57021    0.876350    0.744740   4.3542   81.41 -0.2455 -0.0196  0.2259  1603.0989  0.179340 -424.227093 -424.216712 -424.215768 -424.262918  37.583 -1987.481018 -1999.630847 -2011.485747 -1847.079644
118822  gdb_118823                 CCOC1(C)CC1C=O       2.23442    1.062570    0.836260   4.2609   81.61 -0.2394 -0.0123  0.2271  1471.7879  0.178907 -424.223683 -424.213285 -424.212340 -424.259721  37.247 -1985.341212 -1997.480374 -2009.334646 -1845.073498
118823  gdb_118824                 COCC1(C)CC1C=O       2.63307    0.909230    0.776480   2.8583   82.32 -0.2456 -0.0192  0.2264  1546.0098  0.179369 -424.216145 -424.205735 -424.204791 -424.252123  36.888 -1980.611049 -1992.742681 -2004.597581 -1840.305684
118824  gdb_118825                 COCC1(C)CN1C=O       3.31898    0.862630    0.830770   4.2180   78.52 -0.2487  0.0047  0.2534  1492.5312  0.168183 -440.270289 -440.260131 -440.259187 -440.305969  35.681 -1865.982725 -1877.383309 -1888.645213 -1731.867737
118825  gdb_118826                 COCC1(C)NC1C=O       2.81026    0.953390    0.864040   2.8954   77.60 -0.2498 -0.0299  0.2200  1423.0250  0.168109 -440.256532 -440.246288 -440.245344 -440.292488  36.082 -1857.350084 -1868.696702 -1879.958606 -1723.408288
118826  gdb_118827                 COCC1(C)OC1C=O       2.68373    0.939820    0.788270   2.6488   74.78 -0.2586 -0.0417  0.2168  1492.4861  0.154912 -460.138970 -460.128754 -460.127810 -460.174903  35.466 -1795.849809 -1806.325445 -1816.994353 -1668.631145
118827  gdb_118828                 COCC1(O)CC1C=O       2.87222    0.895760    0.780390   4.0296   75.07 -0.2461 -0.0220  0.2241  1504.1686  0.155905 -460.141586 -460.131627 -460.130683 -460.177050  35.483 -1797.491373 -1808.128278 -1818.797186 -1669.978407
118828  gdb_118829                 OCCC1(O)CC1C=O       2.59114    0.871490    0.743940   2.9303   74.47 -0.2433 -0.0222  0.2212  1540.9898  0.155739 -460.146035 -460.135748 -460.134804 -460.181936  36.504 -1800.283160 -1810.714243 -1821.383151 -1673.044416
118829  gdb_118830                  CC1(CCO)CC1CO       3.83704    0.686490    0.644300   2.0808   83.12 -0.2571  0.0754  0.3324  1798.8785  0.203402 -425.401818 -425.390706 -425.389762 -425.438443  39.974 -2096.779908 -2110.248134 -2123.289026 -1943.509580
118830  gdb_118831                  CC1(CCO)NC1CO       3.04528    0.883340    0.773940   3.8103   79.08 -0.2359  0.0634  0.2992  1544.2092  0.192907 -441.452177 -441.441573 -441.440628 -441.488422  38.551 -1979.776462 -1992.674282 -2005.121551 -1832.645055
118831  gdb_118832                  CC1(CCO)OC1CO       3.93882    0.718470    0.666650   2.2943   75.59 -0.2597  0.0724  0.3321  1716.1570  0.179529 -461.334460 -461.323591 -461.322647 -461.371478  38.285 -1918.178924 -1930.021901 -1941.876801 -1778.270145
118832  gdb_118833                  CCC1CC1(C)CCO       3.74815    0.688780    0.646140   1.3249   90.23 -0.2562  0.0805  0.3368  1865.8307  0.226832 -389.482696 -389.471366 -389.470422 -389.519479  41.254 -2283.864814 -2298.973975 -2313.200859 -2117.578694
118833  gdb_118834                  CCC1CC1(C)COC       3.99890    0.715400    0.675790   0.9579   91.28 -0.2500  0.0846  0.3346  1828.0931  0.226356 -389.477404 -389.466074 -389.465130 -389.514244  40.753 -2280.544036 -2295.653198 -2309.880082 -2114.293684
118834  gdb_118835                  CCC1CC1(O)CCO       4.30965    0.678600    0.650850   0.5176   82.96 -0.2500  0.0677  0.3176  1824.0305  0.203202 -425.410129 -425.399128 -425.398184 -425.446512  40.083 -2101.995135 -2115.533014 -2128.573906 -1948.572950
118835  gdb_118836                  CCC1CC1(O)COC       4.62047    0.713230    0.686350   1.8004   84.30 -0.2405  0.0788  0.3193  1776.6566  0.203121 -425.405015 -425.394174 -425.393229 -425.441216  39.289 -2098.786054 -2112.424335 -2125.464599 -1945.249662
118836  gdb_118837                  CCC1NC1(C)COC       2.56868    0.918020    0.753510   2.3282   87.59 -0.2328  0.0810  0.3137  1655.3407  0.215354 -405.524278 -405.513130 -405.512185 -405.560949  39.851 -2161.353722 -2175.687910 -2189.321170 -2001.374695
118837  gdb_118838                  CCC1OC1(C)CCO       3.85246    0.720080    0.666690   1.1700   83.16 -0.2562  0.0792  0.3354  1785.3815  0.202578 -425.414259 -425.402994 -425.402050 -425.451616  39.833 -2104.586747 -2117.958964 -2130.999856 -1951.775756
118838  gdb_118839                  CCC1OC1(C)COC       3.33585    0.774790    0.736480   1.3076   83.89 -0.2572  0.0790  0.3363  1713.4838  0.202208 -425.407242 -425.396087 -425.395143 -425.444262  39.291 -2100.183517 -2113.624760 -2126.665652 -1947.161055
118839  gdb_118840                  CCCC1(C)CC1CC       2.46056    0.826810    0.698260   0.0842   97.48 -0.2536  0.0865  0.3402  1821.6858  0.250297 -353.562456 -353.550939 -353.549995 -353.599562  42.465 -2470.248164 -2487.017715 -2502.430591 -2291.049792
118840  gdb_118841                  CCCC1(C)CC1CO       2.50168    0.824300    0.696740   1.3636   90.33 -0.2550  0.0788  0.3339  1757.2777  0.226892 -389.481657 -389.470361 -389.469417 -389.518515  41.192 -2283.212832 -2298.343329 -2312.570213 -2116.973775
118841  gdb_118842                  CCCC1(C)CC1OC       2.13261    0.987220    0.818950   1.0799   90.13 -0.2322  0.0853  0.3175  1602.0204  0.226291 -389.477235 -389.466019 -389.465075 -389.513728  40.837 -2280.437987 -2295.618685 -2309.845569 -2113.969889
118842  gdb_118843                  CCCC1(C)CN1CC       2.60744    0.843700    0.719470   1.1066   94.57 -0.2181  0.0844  0.3025  1761.9574  0.238396 -369.599258 -369.587930 -369.586986 -369.635926  41.634 -2344.737579 -2360.736549 -2375.556429 -2171.641732
118843  gdb_118844                  CCCC1(C)NC1CO       2.45326    0.865910    0.721130   2.3487   86.43 -0.2417  0.0712  0.3129  1695.6043  0.216155 -405.530166 -405.519182 -405.518238 -405.567018  39.988 -2165.048495 -2179.485594 -2193.119482 -2005.183047
118844  gdb_118845                  CCCC1(C)OC1CC       2.40958    0.885950    0.729860   1.5969   90.35 -0.2534  0.0899  0.3433  1730.0142  0.226105 -389.494156 -389.482784 -389.481840 -389.531508  41.036 -2291.056067 -2306.138873 -2320.365757 -2125.126999
118845  gdb_118846                  CCCC1(C)OC1CO       2.45395    0.882770    0.729350   2.1299   82.75 -0.2583  0.0798  0.3381  1666.3046  0.203034 -425.414526 -425.403521 -425.402577 -425.451584  39.520 -2104.754292 -2118.289661 -2131.330553 -1951.755675
118846  gdb_118847                  CCCC1(O)CC1CC       2.66357    0.809800    0.697430   1.2952   90.27 -0.2483  0.0766  0.3249  1787.1513  0.226580 -389.488802 -389.477583 -389.476639 -389.525406  41.367 -2287.696384 -2302.875199 -2317.102083 -2121.297940
118847  gdb_118848                  CCCC1(O)CC1CO       2.70178    0.809310    0.697050   1.9082   83.18 -0.2512  0.0713  0.3225  1720.3094  0.203075 -425.407826 -425.396801 -425.395857 -425.444344  40.113 -2100.549982 -2114.072801 -2127.113693 -1947.212510
118848  gdb_118849                  CCCC1(O)CC1OC       2.25793    0.969450    0.814640   0.8474   83.07 -0.2346  0.0736  0.3082  1568.7887  0.202564 -425.402428 -425.391478 -425.390534 -425.438715  39.724 -2097.162688 -2110.732571 -2123.773463 -1943.680262
118849  gdb_118850                  CCN1CC1(C)CCO       3.71221    0.720040    0.673080   2.3225   87.34 -0.2206  0.0795  0.3001  1792.7218  0.214821 -405.519213 -405.508046 -405.507101 -405.555891  40.407 -2158.175388 -2172.497654 -2186.130914 -1998.200754
118850  gdb_118851                  CCN1CC1(C)COC       3.98261    0.747150    0.704430   0.4841   88.14 -0.2224  0.0831  0.3055  1755.8376  0.214428 -405.513844 -405.502695 -405.501750 -405.550539  39.909 -2154.806293 -2169.139853 -2182.773114 -1994.842326
118851  gdb_118852                  CCOC1(C)CC1CC       2.23412    0.994630    0.787160   0.9341   90.70 -0.2417  0.0878  0.3295  1630.9911  0.226078 -389.484815 -389.473583 -389.472638 -389.521548  41.029 -2285.194505 -2300.365163 -2314.591419 -2118.877010
118852  gdb_118853                  CCOC1(C)CC1CO       2.26103    0.997720    0.788820   1.0973   83.51 -0.2427  0.0805  0.3231  1566.4093  0.202649 -425.404346 -425.393300 -425.392356 -425.441082  39.761 -2098.366251 -2111.875892 -2124.916784 -1945.165576
118853  gdb_118854                  CCOC1(C)CC1OC       2.02783    1.191590    0.933290   1.4122   83.51 -0.2315  0.0859  0.3174  1428.3027  0.201972 -425.395398 -425.384403 -425.383458 -425.431861  39.431 -2092.751300 -2106.292944 -2119.333209 -1939.379315
118854  gdb_118855                  COC1CC1(C)CCO       3.46511    0.743950    0.741210   0.9864   82.91 -0.2345  0.0785  0.3130  1673.0328  0.203040 -425.397172 -425.386233 -425.385288 -425.433319  39.496 -2093.864501 -2107.441286 -2120.481550 -1940.294224
118855  gdb_118856                  COC1CC1(O)CCO       3.72702    0.763800    0.741240   2.4038   75.59 -0.2274  0.0702  0.2975  1618.1636  0.179568 -461.323636 -461.313106 -461.312162 -461.359492  38.116 -1911.386766 -1923.442469 -1935.297369 -1770.748822
118856  gdb_118857                  COCC1(C)CC1CO       2.76570    0.838630    0.722870   2.2265   84.10 -0.2507  0.0766  0.3272  1664.0736  0.203021 -425.395660 -425.384578 -425.383634 -425.432308  39.441 -2092.915707 -2106.402758 -2119.443650 -1939.659812
118857  gdb_118858                  COCC1(C)CC1OC       2.58009    0.939680    0.782450   0.8532   84.40 -0.2419  0.0881  0.3300  1589.9779  0.202526 -425.391243 -425.380234 -425.379290 -425.427712  39.060 -2090.144000 -2103.676859 -2116.717751 -1936.775781
118858  gdb_118859                  COCC1(C)NC1CO       2.79927    0.865200    0.738910   1.9124   80.14 -0.2454  0.0737  0.3191  1616.4754  0.192324 -441.443054 -441.432352 -441.431408 -441.479485  38.182 -1974.051698 -1986.888022 -1999.335918 -1827.037007
118859  gdb_118860                  COCC1(C)OC1CO       2.87134    0.866520    0.738390   2.3993   76.52 -0.2575  0.0756  0.3331  1601.1369  0.179066 -461.326516 -461.315738 -461.314793 -461.363310  37.765 -1913.193992 -1925.094073 -1936.948346 -1773.144651
118860  gdb_118861                  COCC1(O)CC1CO       3.08569    0.819490    0.724270   3.0521   76.95 -0.2432  0.0744  0.3177  1625.8798  0.179664 -461.322418 -461.311791 -461.310847 -461.358536  38.023 -1910.622460 -1922.617295 -1934.472195 -1770.148923
118861  gdb_118862                  COCC1(O)CC1OC       2.49914    0.985140    0.849980   1.5789   76.75 -0.2350  0.0775  0.3125  1479.2571  0.179048 -461.316568 -461.305947 -461.305003 -461.352649  37.721 -1906.951533 -1918.950132 -1930.805032 -1766.454778
118862  gdb_118863                  OCCC1(O)CC1CO       2.75159    0.801320    0.694100   1.6481   75.73 -0.2371  0.0692  0.3063  1658.7867  0.179292 -461.326593 -461.315564 -461.314620 -461.363330  39.165 -1913.242311 -1924.984886 -1936.839786 -1773.157201
118863  gdb_118864                CC1(CCO)CC2CC12       3.46433    0.932290    0.865050   1.1459   85.42 -0.2513  0.0803  0.3316  1446.9378  0.205119 -388.257216 -388.247626 -388.246682 -388.291404  36.970 -2142.716704 -2157.140626 -2170.181518 -1988.173160
118864  gdb_118865                CC1(CCO)CC2CN12       3.52669    0.954690    0.886910   2.6789   81.94 -0.2287  0.0783  0.3070  1403.7473  0.193250 -404.297371 -404.287845 -404.286901 -404.331611  36.244 -2019.310157 -2032.885059 -2045.332955 -1871.176617
118865  gdb_118866                CC1(CCO)CC2NC12       3.55872    0.929070    0.865430   0.6225   82.10 -0.2265  0.0799  0.3064  1423.0540  0.193676 -404.297021 -404.287545 -404.286601 -404.331170  36.225 -2019.090529 -2032.696806 -2045.144702 -1870.899886
118866  gdb_118867                CC1(CCO)CC2OC12       3.60674    0.925760    0.864240   1.9417   77.95 -0.2511  0.0764  0.3275  1403.6278  0.180796 -424.181213 -424.171794 -424.170850 -424.215406  35.533 -1958.690905 -1971.444398 -1983.299298 -1817.265436
118867  gdb_118868                CC1(CCO)CN2CC12       3.51673    0.938910    0.866080   2.5773   81.63 -0.2299  0.0760  0.3059  1423.2686  0.193620 -404.294029 -404.284564 -404.283620 -404.328197  35.990 -2017.213022 -2030.826202 -2043.274098 -1869.034301
118868  gdb_118869                CC1(CCO)OC2CC12       3.60124    0.968760    0.893990   2.1673   78.08 -0.2348  0.0811  0.3159  1378.8861  0.180882 -424.180879 -424.171498 -424.170554 -424.215001  35.660 -1958.481317 -1971.258655 -1983.113555 -1817.011295
118869  gdb_118870                CCCC1(C)CC2CC12       2.87288    1.002600    0.897060   0.2295   92.55 -0.2481  0.0871  0.3352  1479.2153  0.228562 -352.337400 -352.327605 -352.326661 -352.371835  38.197 -2329.366119 -2345.439134 -2359.666018 -2161.862631
118870  gdb_118871                CCCC1(C)CC2NC12       2.85168    1.022950    0.909350   1.5851   89.34 -0.2242  0.0878  0.3121  1446.3891  0.217133 -368.377106 -368.367422 -368.366478 -368.411455  37.464 -2205.677820 -2220.931309 -2234.565197 -2044.497741
118871  gdb_118872                CCCC1(C)CC2OC12       2.85989    1.029260    0.913520   1.7921   85.19 -0.2485  0.0843  0.3328  1422.9866  0.204281 -388.261462 -388.251842 -388.250898 -388.295811  36.769 -2145.381107 -2159.786204 -2172.827096 -1990.938592
118872  gdb_118873                CCCC1(C)CN2CC12       2.96283    0.998380    0.892440   1.6982   88.60 -0.2277  0.0805  0.3082  1460.1235  0.217126 -368.374413 -368.364755 -368.363811 -368.408800  37.201 -2203.987938 -2219.257742 -2232.891630 -2042.831704
118873  gdb_118874                CCCC1(C)OC2CC12       2.92455    1.059690    0.936380   1.4634   85.54 -0.2309  0.0874  0.3183  1403.1987  0.204208 -388.260558 -388.250930 -388.249986 -388.295002  36.923 -2144.813839 -2159.213916 -2172.254808 -1990.430938
118874  gdb_118875                CCCC1(O)CC2CC12       3.07450    0.991930    0.902160   1.1931   85.52 -0.2417  0.0737  0.3154  1440.0344  0.204688 -388.265588 -388.255939 -388.254995 -388.300021  37.179 -2147.970210 -2162.357108 -2175.398000 -1993.580405
118875  gdb_118876                CCCC1(O)CC2NC12       3.03920    1.012320    0.914650   0.6749   82.24 -0.2274  0.0699  0.2973  1406.8915  0.193212 -404.304826 -404.295275 -404.294331 -404.339206  36.476 -2023.988236 -2037.547451 -2049.995347 -1875.942548
118876  gdb_118877                CCCC1(O)CC2OC12       3.04245    1.019650    0.919580   1.8538   78.16 -0.2528  0.0635  0.3163  1382.7267  0.180399 -424.188348 -424.178876 -424.177932 -424.222695  35.752 -1963.168182 -1975.888417 -1987.743317 -1821.839350
118877  gdb_118878                CCCC1(O)CN2CC12       3.16886    0.988850    0.898330   2.5812   81.64 -0.2275  0.0650  0.2925  1420.4402  0.193088 -404.301344 -404.291812 -404.290867 -404.335714  36.258 -2021.803250 -2035.374387 -2047.821656 -1873.751287
118878  gdb_118879                CCOC1(C)CC2CC12       2.77668    1.157340    0.997570   1.0065   86.06 -0.2389  0.0894  0.3282  1339.3026  0.204382 -388.262666 -388.253093 -388.252149 -388.297018  36.765 -2146.136628 -2160.571218 -2173.612110 -1991.695996
118879  gdb_118880                CCOC1(C)CC2NC12       2.84184    1.146820    0.994920   1.9649   82.85 -0.2262  0.0872  0.3134  1325.2244  0.192702 -404.297459 -404.287945 -404.287001 -404.331932  36.104 -2019.365378 -2032.947810 -2045.395706 -1871.378048
118880  gdb_118881                CCOC1(C)CC2OC12       2.86318    1.151160    0.998580   2.5962   78.78 -0.2467  0.0835  0.3302  1303.8937  0.179849 -424.181352 -424.171905 -424.170961 -424.215810  35.404 -1958.778129 -1971.514051 -1983.368951 -1817.518950
118881  gdb_118882                CCOC1(C)CN2CC12       2.85933    1.151500    0.991090   1.6940   82.26 -0.2288  0.0796  0.3084  1321.4207  0.192701 -404.298942 -404.289459 -404.288515 -404.333327  35.872 -2020.295973 -2033.897859 -2046.345755 -1872.253423
118882  gdb_118883                COCC1(C)CC2CC12       3.03794    1.059260    0.954170   0.8465   86.29 -0.2496  0.0872  0.3368  1376.6308  0.204711 -388.252562 -388.242963 -388.242019 -388.286953  36.441 -2139.796277 -2154.214552 -2167.255444 -1985.380118
118883  gdb_118884                COCC1(C)CC2CN12       3.11835    1.080490    0.977570   1.5541   82.72 -0.2302  0.0817  0.3119  1335.2751  0.192999 -404.291319 -404.281810 -404.280866 -404.325737  35.669 -2015.512472 -2029.098042 -2041.545938 -1867.490629
118884  gdb_118885                COCC1(C)CC2NC12       2.99964    1.085110    0.969000   1.4238   82.99 -0.2264  0.0863  0.3127  1342.8163  0.193278 -404.292154 -404.282650 -404.281706 -404.326529  35.714 -2016.036442 -2029.625150 -2042.073046 -1867.987616
118885  gdb_118886                COCC1(C)CC2OC12       3.00465    1.092890    0.974330   1.0827   78.86 -0.2494  0.0859  0.3353  1319.2151  0.180443 -424.176242 -424.166807 -424.165863 -424.210615  35.003 -1955.571558 -1968.315010 -1980.169910 -1814.259041
118886  gdb_118887                COCC1(C)CN2CC12       3.13442    1.055930    0.949580   2.3382   82.36 -0.2298  0.0809  0.3108  1357.0468  0.193256 -404.289124 -404.279652 -404.278707 -404.323519  35.445 -2014.135090 -2027.743878 -2040.191146 -1866.098814
118887  gdb_118888                COCC1(C)OC2CC12       3.02059    1.128830    0.980760   1.1277   79.02 -0.2338  0.0722  0.3060  1308.4804  0.180297 -424.173493 -424.164054 -424.163110 -424.207936  35.165 -1953.846535 -1966.587478 -1978.442378 -1812.577944
118888  gdb_118889                COCC1(O)CC2CC12       3.35934    1.038540    0.957620   1.8771   79.22 -0.2399  0.0794  0.3193  1339.4275  0.181490 -424.181919 -424.172730 -424.171785 -424.215921  34.969 -1959.133926 -1972.031746 -1983.886019 -1817.588604
118889  gdb_118890                COCC1(O)CC2NC12       3.33664    1.058370    0.969860   0.7657   75.83 -0.2295  0.0743  0.3039  1307.5123  0.170042 -440.221009 -440.211926 -440.210982 -440.254967  34.252 -1835.059082 -1847.134237 -1858.396141 -1699.863523
118890  gdb_118891                COCC1(O)CC2OC12       3.35230    1.063750    0.974130   1.4470   71.78 -0.2529  0.0691  0.3219  1284.5942  0.157157 -460.104254 -460.095233 -460.094289 -460.138251  33.545 -1774.065207 -1785.290715 -1795.959623 -1645.631685
118891  gdb_118892                COCC1(O)CN2CC12       3.49461    1.031260    0.950250   3.5719   75.39 -0.2273  0.0711  0.2984  1322.5966  0.169830 -440.217305 -440.208232 -440.207288 -440.251319  34.051 -1832.734788 -1844.816219 -1856.078123 -1697.574370
118892  gdb_118893                OCCC1(O)CC2CC12       3.10464    0.994790    0.903420   1.9747   78.34 -0.2458  0.0673  0.3130  1374.7913  0.181136 -424.184716 -424.175228 -424.174284 -424.219093  35.973 -1960.889069 -1973.599264 -1985.454164 -1819.579062
118893  gdb_118894                OCCC1(O)CC2NC12       3.11224    1.004550    0.908740   2.5550   74.73 -0.2318  0.0682  0.3001  1347.1563  0.170103 -440.225811 -440.216630 -440.215686 -440.259812  34.998 -1838.072380 -1850.086040 -1861.347944 -1702.903804
118894  gdb_118895                OCCC1(O)CC2OC12       3.46736    1.113840    1.036530   2.9268   70.90 -0.2440  0.0564  0.3004  1206.9325  0.157929 -460.114826 -460.106123 -460.105178 -460.148180  33.611 -1780.699232 -1792.124288 -1802.792569 -1651.862222
118895  gdb_118896                OCCC1(O)CN2CC12       3.20387    0.991120    0.899170   2.6561   74.49 -0.2306  0.0583  0.2890  1355.3571  0.169516 -440.220356 -440.210979 -440.210035 -440.254705  35.047 -1834.649318 -1846.539986 -1857.801890 -1699.699115
118896  gdb_118897                 CC1(CCO)CC=CC1       3.29251    0.898660    0.877790   1.2962   86.24 -0.2359  0.0296  0.2655  1459.6237  0.205505 -388.300735 -388.291033 -388.290089 -388.335257  37.018 -2170.025268 -2184.378909 -2197.419801 -2015.691312
118897  gdb_118898                 CC1(CCO)CN=CO1       3.12434    0.989730    0.934870   2.5648   74.83 -0.2464  0.0265  0.2729  1343.8110  0.170396 -440.300034 -440.290558 -440.289613 -440.335042  34.432 -1884.647980 -1896.476525 -1907.737802 -1750.111306
118898  gdb_118899                 CCCC1(C)CC=CC1       3.23110    0.900170    0.877710   0.1161   93.50 -0.2342  0.0313  0.2655  1525.5062  0.228884 -352.380904 -352.370984 -352.370040 -352.415589  38.293 -2356.665270 -2372.659847 -2386.886731 -2189.318660
118899  gdb_118900                 CCCC1(C)CN=CO1       3.06125    0.992240    0.934280   1.9870   82.05 -0.2439  0.0285  0.2724  1407.0780  0.193850 -404.380532 -404.370860 -404.369916 -404.415653  35.678 -2071.494433 -2084.977719 -2097.425615 -1923.913729
118900  gdb_118901                 CCCC1(O)CC=CC1       3.60969    0.904240    0.877610   1.3414   86.65 -0.2455  0.0206  0.2661  1480.3566  0.205114 -388.311819 -388.302122 -388.301178 -388.346356  37.203 -2176.980578 -2191.337357 -2204.378249 -2022.656035
118901  gdb_118902                 CCOC1(C)CC=CC1       3.19160    0.989760    0.963060   0.9012   87.08 -0.2369  0.0284  0.2653  1403.1791  0.204696 -388.303841 -388.294132 -388.293188 -388.338520  36.901 -2171.974311 -2186.323560 -2199.364452 -2017.738874
118902  gdb_118903                 CCOC1(C)CN=CO1       2.86580    1.154150    1.044970   2.4354   75.59 -0.2536  0.0254  0.2789  1269.0917  0.169884 -440.308418 -440.299105 -440.298161 -440.342963  34.162 -1889.909016 -1901.839844 -1913.101749 -1755.081805
118903  gdb_118904                 COCC1(C)CC=CC1       2.73403    1.084170    0.988520   0.9203   87.12 -0.2324  0.0312  0.2637  1363.3484  0.205138 -388.297453 -388.287721 -388.286777 -388.332106  36.539 -2167.965784 -2182.300599 -2195.341492 -2013.714032
118904  gdb_118905                 COCC1(C)CN=CO1       3.31523    1.031090    0.982510   2.1877   75.85 -0.2456  0.0269  0.2725  1316.3759  0.169969 -440.293144 -440.283725 -440.282780 -440.327956  33.876 -1880.324443 -1892.188756 -1903.450033 -1745.664777
118905  gdb_118906                 COCC1(O)CC=CC1       3.04339    1.052930    0.984020   2.0696   80.02 -0.2360  0.0287  0.2647  1330.6333  0.181746 -424.227559 -424.218160 -424.217216 -424.262151  35.143 -1987.773437 -2000.539480 -2012.394380 -1846.598345
118906  gdb_118907                 OCCC1(O)CC=CC1       3.66603    0.900250    0.872060   2.1343   79.10 -0.2493  0.0169  0.2661  1418.1578  0.181857 -424.232259 -424.222823 -424.221879 -424.266562  35.908 -1990.722729 -2003.465555 -2015.320455 -1849.366287
118907  gdb_118908                 CC1(CCO)CCC1=O       2.40837    1.060930    0.988890   1.6187   78.90 -0.2356 -0.0195  0.2161  1348.1939  0.180034 -424.234078 -424.223808 -424.222864 -424.270104  36.967 -1991.864168 -2004.083651 -2015.938551 -1851.588924
118908  gdb_118909                 CC1(CCO)CNC1=O       2.50466    1.067150    0.970500   3.7560   75.50 -0.2453  0.0344  0.2797  1325.6835  0.169860 -440.305176 -440.295179 -440.294235 -440.340323  36.031 -1887.874632 -1899.376244 -1910.638148 -1753.425181
118909  gdb_118910                 CC1(CCO)COC1=N       2.54351    1.050880    0.962480   2.1905   75.81 -0.2610  0.0264  0.2874  1333.3138  0.169940 -440.281041 -440.271273 -440.270329 -440.315959  35.477 -1872.729702 -1884.375014 -1895.636918 -1738.136552
118910  gdb_118911                 CC1(CCO)COC1=O       2.54737    1.066130    0.975880   3.2203   71.07 -0.2669  0.0109  0.2778  1306.1824  0.157849 -460.185272 -460.175586 -460.174642 -460.220250  34.464 -1824.904731 -1835.712946 -1846.381854 -1697.086795
118911  gdb_118912                 CC1(CCO)NCC1=O       2.63017    1.153230    1.046030   3.6331   75.72 -0.2270 -0.0163  0.2107  1250.7630  0.169090 -440.276204 -440.266304 -440.265360 -440.311348  35.984 -1869.694441 -1881.256922 -1892.518826 -1735.243108
118912  gdb_118913                 CC1(CCO)OCC1=O       2.77527    0.950870    0.935900   1.3924   72.34 -0.2512 -0.0320  0.2192  1366.2172  0.156091 -460.156490 -460.146522 -460.145578 -460.191924  35.375 -1806.843767 -1817.475024 -1828.143933 -1679.311975
118913  gdb_118914                 CCCC1(C)CCC1=O       2.37435    1.059020    0.987230   2.4651   86.20 -0.2326 -0.0167  0.2160  1410.8064  0.203458 -388.314150 -388.303687 -388.302742 -388.350201  38.221 -2178.443302 -2192.319408 -2205.359673 -2025.068807
118914  gdb_118915                 CCCC1(C)CNC1=O       2.46095    1.073870    0.976800   3.3227   83.01 -0.2406  0.0398  0.2804  1383.4968  0.193139 -404.385017 -404.374757 -404.373813 -404.420436  37.308 -2074.308811 -2087.423121 -2099.871017 -1926.915104
118915  gdb_118916                 CCCC1(C)COC1=N       2.49600    1.058320    0.969980   2.2921   83.27 -0.2610  0.0317  0.2927  1390.7823  0.193238 -404.361010 -404.350990 -404.350046 -404.396172  36.740 -2059.244202 -2072.509115 -2084.957011 -1911.689226
118916  gdb_118917                 CCCC1(C)COC1=O       2.50964    1.065300    0.974270   3.8679   78.29 -0.2658  0.0138  0.2796  1368.9708  0.181279 -424.265646 -424.255759 -424.254815 -424.300787  35.711 -2011.673372 -2024.133191 -2035.988091 -1870.842782
118917  gdb_118918                 CCCC1(C)NCC1=O       2.71248    0.951050    0.919410   2.4753   83.22 -0.2377 -0.0205  0.2172  1456.0207  0.192215 -404.354031 -404.343733 -404.342788 -404.389666  37.473 -2054.864817 -2067.955282 -2080.402551 -1907.606652
118918  gdb_118919                 CCCC1(C)OCC1=O       2.72118    0.959400    0.945530   1.2489   79.75 -0.2495 -0.0271  0.2224  1422.9736  0.179511 -424.236826 -424.226644 -424.225700 -424.272393  36.604 -1993.588563 -2005.863266 -2017.718166 -1853.025292
118919  gdb_118920                 CCCC1(N)COC1=O       2.52774    1.075480    0.977320   2.8485   74.95 -0.2428  0.0075  0.2504  1344.5429  0.170451 -440.310106 -440.300350 -440.299406 -440.345091  35.300 -1890.968251 -1902.621093 -1913.882997 -1756.417144
118920  gdb_118921                 CCCC1(O)CCC1=O       2.47714    1.046130    1.004160   1.9484   79.16 -0.2459 -0.0282  0.2177  1368.1721  0.179827 -424.240775 -424.230570 -424.229626 -424.276310  37.051 -1996.066596 -2008.326867 -2020.181767 -1855.483245
118921  gdb_118922                 CCCC1(O)CNC1=O       2.54568    1.077880    0.979650   3.1007   76.05 -0.2454  0.0185  0.2640  1344.0870  0.169061 -440.310017 -440.299733 -440.298789 -440.346050  36.385 -1890.912403 -1902.233920 -1913.495824 -1757.018925
118922  gdb_118923                 CCCC1(O)COC1=N       2.62912    1.057130    0.966670   1.2292   76.19 -0.2666  0.0178  0.2844  1353.3240  0.169360 -440.286765 -440.276886 -440.275942 -440.321889  35.718 -1876.321563 -1887.897222 -1899.159126 -1741.857680
118923  gdb_118924                 CCCC1(O)COC1=O       2.58855    1.073500    0.978950   2.9129   71.57 -0.2677 -0.0069  0.2608  1327.5468  0.157377 -460.189206 -460.179542 -460.178598 -460.224124  34.668 -1827.373351 -1838.195372 -1848.864280 -1699.517765
118924  gdb_118925                 CCNC1(C)COC1=N       2.46757    1.123760    1.026530   2.6306   80.38 -0.2266  0.0289  0.2555  1326.4242  0.181759 -420.398301 -420.388421 -420.387477 -420.433255  36.230 -1934.040469 -1946.504053 -1958.358953 -1792.732345
118925  gdb_118926                 CCNC1(C)COC1=O       2.48752    1.130210    1.028380   4.2931   75.39 -0.2335  0.0114  0.2449  1306.0947  0.169753 -440.302546 -440.292786 -440.291841 -440.337508  35.223 -1886.224283 -1897.874615 -1909.135892 -1751.658743
118926  gdb_118927                 CCOC1(C)CCC1=O       2.51572    1.148510    1.029190   1.9744   79.95 -0.2223 -0.0241  0.1983  1319.0510  0.179382 -424.233328 -424.223162 -424.222218 -424.269021  36.790 -1991.393536 -2003.678280 -2015.533180 -1850.909332
118927  gdb_118928                 CCOC1(C)CNC1=O       2.44464    1.177000    1.064870   2.5539   76.61 -0.2294  0.0291  0.2585  1278.5476  0.168958 -440.303752 -440.293728 -440.292784 -440.339143  35.915 -1886.981059 -1898.465729 -1909.727633 -1752.684720
118928  gdb_118929                 CCOC1(C)COC1=N       2.48006    1.161500    1.061760   1.6247   76.91 -0.2504  0.0208  0.2712  1283.1328  0.168934 -440.279942 -440.270125 -440.269181 -440.315115  35.405 -1872.040070 -1883.654634 -1894.916538 -1737.606934
118929  gdb_118930                 CCOC1(C)COC1=O       2.49910    1.163970    1.061220   3.3385   71.96 -0.2501  0.0030  0.2531  1265.3796  0.156932 -460.183370 -460.173676 -460.172732 -460.218577  34.393 -1823.711209 -1834.514404 -1845.183312 -1696.036973
118930  gdb_118931                 COCC1(C)CCC1=O       2.42120    1.298820    1.079630   2.2950   79.33 -0.2391 -0.0227  0.2164  1235.6558  0.180003 -424.226224 -424.216131 -424.215187 -424.261754  36.351 -1986.935712 -1999.266264 -2011.121164 -1846.349224
118931  gdb_118932                 COCC1(C)CNC1=O       2.35809    1.350480    1.120760   3.3570   75.93 -0.2482  0.0328  0.2810  1190.4364  0.169586 -440.297148 -440.287229 -440.286285 -440.332097  35.505 -1882.836989 -1894.387548 -1905.649452 -1748.263292
118932  gdb_118933                 COCC1(C)COC1=N       2.40226    1.316660    1.104720   1.8382   76.24 -0.2514  0.0253  0.2767  1201.8478  0.169568 -440.272513 -440.262786 -440.261842 -440.307335  34.999 -1867.378305 -1879.049345 -1890.311249 -1732.724914
118933  gdb_118934                 COCC1(C)COC1=O       2.40319    1.339930    1.119630   2.9972   71.28 -0.2622  0.0071  0.2693  1174.7224  0.157629 -460.177297 -460.167719 -460.166775 -460.212042  33.943 -1819.900347 -1830.776333 -1841.445241 -1691.936201
118934  gdb_118935                 COCC1(C)NCC1=O       2.90115    1.000680    0.950760   1.6991   76.80 -0.2385 -0.0248  0.2137  1366.4594  0.168510 -440.266707 -440.256717 -440.255773 -440.302048  35.606 -1863.734988 -1875.240993 -1886.502897 -1729.407274
118935  gdb_118936                 COCC1(C)OCC1=O       2.58298    1.120520    1.021750   1.8024   73.17 -0.2492 -0.0281  0.2210  1290.2323  0.155418 -460.148151 -460.138133 -460.137189 -460.183801  34.922 -1801.610969 -1812.210851 -1822.879760 -1674.214720
118936  gdb_118937                 COCC1(N)CNC1=O       2.37286    1.375700    1.131440   2.4654   72.48 -0.2270  0.0261  0.2531  1161.6631  0.159077 -456.343166 -456.333508 -456.332564 -456.377728  34.916 -1763.109527 -1773.934685 -1784.603593 -1634.670358
118937  gdb_118938                 COCC1(N)COC1=N       2.40820    1.344410    1.122090   0.8905   72.83 -0.2460  0.0191  0.2650  1170.5478  0.159058 -456.318985 -456.309533 -456.308588 -456.353369  34.402 -1747.935732 -1758.890157 -1769.558437 -1619.384866
118938  gdb_118939                 COCC1(N)COC1=O       2.45228    1.351150    1.120300   3.6659   67.91 -0.2505  0.0055  0.2560  1152.5519  0.146623 -476.220036 -476.210504 -476.209559 -476.254760  33.551 -1698.115283 -1708.130954 -1718.206238 -1576.515334
118939  gdb_118940                 COCC1(O)CCC1=O       2.58725    1.126570    1.038820   3.5992   73.06 -0.2258 -0.0204  0.2054  1279.8664  0.156282 -460.153646 -460.143876 -460.142932 -460.188815  35.003 -1805.059131 -1815.814636 -1826.483544 -1677.361050
118940  gdb_118941                 COCC1(O)CNC1=O       2.47031    1.378440    1.116420   2.9753   69.02 -0.2375  0.0252  0.2627  1146.5817  0.146505 -476.223945 -476.214579 -476.213635 -476.258239  33.827 -1700.568215 -1710.688053 -1720.763965 -1578.698437
118941  gdb_118942                 COCC1(O)COC1=N       2.52098    1.344440    1.102920   2.0114   69.39 -0.2615  0.0167  0.2782  1156.8724  0.146427 -476.199415 -476.190240 -476.189296 -476.233597  33.322 -1685.175420 -1695.415111 -1705.491023 -1563.235361
118942  gdb_118943                 COCC1(O)COC1=O       2.78033    1.126840    1.012670   4.7217   65.27 -0.2555  0.0051  0.2607  1244.6819  0.133921 -496.102488 -496.093243 -496.092299 -496.137128  32.519 -1636.623793 -1645.931007 -1655.413923 -1521.708697
118943  gdb_118944                 NC1(CCO)COC1=N       2.56744    1.060770    0.974350   3.2168   72.65 -0.2486  0.0190  0.2675  1305.8550  0.158756 -456.324148 -456.314493 -456.313549 -456.358950  35.218 -1751.175561 -1762.002601 -1772.671509 -1622.886994
118944  gdb_118945                 NC1(CCO)COC1=O       2.57188    1.077390    0.987130   3.7478   67.82 -0.2550  0.0037  0.2588  1278.2916  0.146766 -476.228411 -476.218884 -476.217940 -476.263174  34.158 -1703.370670 -1713.389479 -1723.465391 -1581.795194
118945  gdb_118946                 OCCC1(O)CCC1=O       2.49677    1.048760    1.010190   0.8188   71.91 -0.2486 -0.0305  0.2181  1303.5551  0.156334 -460.160520 -460.150481 -460.149537 -460.195966  35.837 -1809.372628 -1819.959333 -1830.628241 -1681.848367
118946  gdb_118947                 OCCC1(O)CNC1=O       2.57664    1.083040    0.981640   2.5463   68.78 -0.2461  0.0160  0.2621  1279.9759  0.145870 -476.229784 -476.219885 -476.218941 -476.265023  35.041 -1704.232240 -1714.017616 -1724.093528 -1582.955458
118947  gdb_118948                 OCCC1(O)COC1=N       2.61622    1.063740    0.981860   1.0764   69.13 -0.2600  0.0088  0.2688  1285.1254  0.145728 -476.206172 -476.196374 -476.195430 -476.241421  34.595 -1689.415498 -1699.264252 -1709.340164 -1568.144991
118948  gdb_118949                 OCCC1(O)COC1=O       2.62309    1.075330    0.981670   2.3311   64.31 -0.2672 -0.0097  0.2574  1264.2322  0.133976 -496.108782 -496.099338 -496.098394 -496.143530  33.394 -1640.573335 -1649.755674 -1659.238590 -1525.726010
118949  gdb_118950                  CC1(CCO)CCC1O       2.86999    0.894180    0.844560   1.2618   81.82 -0.2524  0.0745  0.3269  1500.1335  0.203731 -425.410307 -425.399666 -425.398722 -425.445931  39.300 -2102.106832 -2115.870614 -2128.911506 -1948.208367
118950  gdb_118951                  CC1(CCO)OCC1O       3.05913    0.911610    0.867500   1.1295   74.91 -0.2444  0.0638  0.3081  1439.2106  0.179718 -461.336079 -461.325530 -461.324586 -461.372094  37.757 -1919.194861 -1931.238641 -1943.093541 -1778.656690
118951  gdb_118952                  CC1CCC1(C)CCO       2.77750    0.888090    0.839540   1.2745   88.88 -0.2610  0.0775  0.3385  1557.8195  0.227522 -389.484175 -389.473439 -389.472494 -389.519765  40.323 -2284.792899 -2300.274802 -2314.501058 -2117.758161
118952  gdb_118953                  CC1CCC1(O)CCO       2.94052    0.905850    0.840170   2.0916   82.10 -0.2557  0.0636  0.3194  1509.5560  0.203538 -425.413960 -425.403291 -425.402347 -425.449695  39.372 -2104.399122 -2118.145334 -2131.186226 -1950.570311
118953  gdb_118954                  CC1COC1(C)CCO       2.97206    0.896540    0.856960   2.3234   81.46 -0.2428  0.0759  0.3187  1504.3517  0.203746 -425.412054 -425.401458 -425.400514 -425.447969  38.727 -2103.203090 -2116.995110 -2130.036002 -1949.487230
118954  gdb_118955                  CC1OCC1(C)CCO       2.97431    0.875370    0.840250   2.2590   81.74 -0.2411  0.0747  0.3158  1518.5362  0.203643 -425.407726 -425.397140 -425.396196 -425.443586  38.605 -2100.487231 -2114.285526 -2127.326419 -1946.736858
118955  gdb_118956                  CC1OCC1(O)CCO       3.16144    0.894210    0.846240   2.2495   74.78 -0.2457  0.0567  0.3024  1466.0730  0.179802 -461.338109 -461.327712 -461.326767 -461.374064  37.478 -1920.468704 -1932.607866 -1944.462138 -1779.892883
118956  gdb_118957                  CCCC1(C)CCC1C       2.22730    0.989220    0.934620   0.0823   96.06 -0.2731  0.0810  0.3541  1543.4428  0.250972 -353.563584 -353.552661 -353.551717 -353.599136  41.608 -2470.955994 -2488.098285 -2503.511161 -2290.782473
118957  gdb_118958                  CCCC1(C)CCC1O       2.27309    1.006130    0.949560   1.2619   89.03 -0.2514  0.0783  0.3297  1483.5619  0.227250 -389.489725 -389.478911 -389.477967 -389.525429  40.530 -2288.275574 -2303.708531 -2317.935415 -2121.312372
118958  gdb_118959                  CCCC1(C)COC1C       2.35032    0.990440    0.917610   1.7939   88.89 -0.2389  0.0771  0.3160  1507.7472  0.227044 -389.487771 -389.476939 -389.475995 -389.523817  39.911 -2287.049422 -2302.471083 -2316.697967 -2120.300828
118959  gdb_118960                  CCCC1(C)OCC1C       2.32763    1.021020    0.938900   1.6174   88.94 -0.2382  0.0817  0.3199  1491.4433  0.227044 -389.491683 -389.480844 -389.479899 -389.527662  40.024 -2289.504237 -2304.921506 -2319.147762 -2122.713600
118960  gdb_118961                  CCCC1(C)OCC1O       2.35643    1.044430    0.958630   2.1811   82.15 -0.2415  0.0654  0.3068  1428.1776  0.203293 -425.416017 -425.405343 -425.404399 -425.451882  38.944 -2105.689908 -2119.432983 -2132.473875 -1951.942673
118961  gdb_118962                  CCCC1(O)CCC1C       2.34131    0.988510    0.933950   1.3126   89.05 -0.2501  0.0759  0.3261  1502.8524  0.227425 -389.494221 -389.483534 -389.482590 -389.529582  40.450 -2291.096855 -2306.609505 -2320.836389 -2123.918417
118962  gdb_118963                  CCCC1(O)CCC1O       2.38331    1.009240    0.945020   1.3578   81.93 -0.2486  0.0741  0.3227  1443.6598  0.203709 -425.420696 -425.410209 -425.409265 -425.455976  39.318 -2108.626023 -2122.486442 -2135.527334 -1954.511695
118963  gdb_118964                  CCCC1(O)COC1C       2.46715    0.985450    0.921520   2.4103   81.99 -0.2415  0.0625  0.3040  1467.3556  0.203407 -425.416240 -425.405683 -425.404739 -425.451841  38.808 -2105.829843 -2119.646336 -2132.687228 -1951.916945
118964  gdb_118965                  CCOC1(C)CCC1C       2.41864    1.121680    0.970240   0.9259   89.33 -0.2395  0.0825  0.3220  1422.5768  0.226749 -389.488425 -389.477704 -389.476760 -389.524049  40.150 -2287.459813 -2302.951127 -2317.178011 -2120.446410
118965  gdb_118966                  CCOC1(C)CCC1O       2.19532    1.162930    1.078980   2.5279   82.18 -0.2421  0.0799  0.3221  1336.9599  0.203592 -425.417249 -425.406910 -425.405966 -425.452729  38.673 -2106.462999 -2120.416289 -2133.457181 -1952.474173
118966  gdb_118967                  CCOC1(C)COC1C       2.40175    1.127460    0.989300   2.1195   82.31 -0.2427  0.0751  0.3178  1377.6443  0.202727 -425.411444 -425.400805 -425.399861 -425.447658  38.511 -2102.820310 -2116.585347 -2129.626239 -1949.292075
118967  gdb_118968                  COCC1(C)CCC1C       2.33517    1.042750    0.995390   0.9853   89.71 -0.2508  0.0805  0.3313  1441.0384  0.227167 -389.479304 -389.468592 -389.467648 -389.514728  39.831 -2281.736303 -2297.233265 -2311.460149 -2114.597398
118968  gdb_118969                  COCC1(C)CCC1O       2.37541    1.063870    1.016450   1.3301   82.63 -0.2450  0.0747  0.3198  1378.9851  0.203578 -425.405625 -425.395083 -425.394139 -425.441006  38.701 -2099.168835 -2112.994740 -2126.035633 -1945.117885
118969  gdb_118970                  COCC1(C)COC1C       2.46109    1.043800    0.982230   1.9569   82.54 -0.2402  0.0794  0.3196  1403.5295  0.203257 -425.402956 -425.392367 -425.391423 -425.438676  38.167 -2097.494013 -2111.290426 -2124.331318 -1943.655789
118970  gdb_118971                  COCC1(C)OCC1C       2.46735    1.067500    0.976010   2.4230   82.60 -0.2387  0.0799  0.3186  1404.1884  0.203074 -425.403472 -425.392886 -425.391942 -425.439266  38.254 -2097.817808 -2111.616103 -2124.656995 -1944.026020
118971  gdb_118972                  COCC1(C)OCC1O       2.50925    1.090060    0.995240   2.6432   75.73 -0.2421  0.0601  0.3022  1342.9145  0.179229 -461.328046 -461.317550 -461.316606 -461.363978  37.221 -1914.154081 -1926.231119 -1938.086019 -1773.563827
118972  gdb_118973                  COCC1(O)CCC1C       2.50348    1.044660    0.985360   2.0243   82.65 -0.2477  0.0796  0.3273  1401.5225  0.203974 -425.411317 -425.401040 -425.400096 -425.446398  38.323 -2102.740616 -2116.732812 -2129.773704 -1948.501414
118973  gdb_118974                  COCC1(O)CCC1O       2.55477    1.063210    1.001820   1.5044   75.58 -0.2490  0.0686  0.3176  1342.2919  0.180203 -461.336908 -461.326740 -461.325796 -461.372046  37.299 -1919.715066 -1931.997927 -1943.852827 -1778.626570
118974  gdb_118975                  COCC1(O)COC1C       2.65599    1.036340    0.972710   2.9221   75.53 -0.2427  0.0706  0.3132  1367.0050  0.180010 -461.332993 -461.322858 -461.321914 -461.368282  36.660 -1917.258368 -1929.561937 -1941.416837 -1776.264626
118975  gdb_118976                  OCCC1(O)CCC1O       2.41263    1.011520    0.947540   0.9388   74.68 -0.2501  0.0728  0.3229  1379.4748  0.180328 -461.340462 -461.330200 -461.329256 -461.375626  38.018 -1921.945233 -1934.169108 -1946.024008 -1780.873052
118976  gdb_118977                 CC1(CCO)CCC=C1       2.64223    1.006060    0.922920   1.2068   87.20 -0.2369  0.0257  0.2626  1420.8373  0.205435 -388.300518 -388.290601 -388.289657 -388.335587  37.232 -2169.889099 -2184.107825 -2197.148717 -2015.898390
118977  gdb_118978                 CC1(CCO)COC=N1       3.19498    0.955680    0.908160   1.6529   75.09 -0.2499  0.0196  0.2695  1367.2532  0.170774 -440.296308 -440.286896 -440.285952 -440.331118  34.346 -1882.309882 -1894.178587 -1905.440491 -1747.648961
118978  gdb_118979                 CC1(CCO)OCC=C1       2.99184    0.996660    0.936440   0.9191   80.55 -0.2323  0.0177  0.2500  1369.9917  0.180905 -424.226754 -424.216964 -424.216020 -424.261835  35.957 -1987.268292 -1999.788979 -2011.643879 -1846.400052
118979  gdb_118980                 CCCC1(C)CCC=C1       2.61475    1.003160    0.920220   0.0845   94.40 -0.2345  0.0278  0.2623  1485.8905  0.228916 -352.380714 -352.370619 -352.369674 -352.415786  38.472 -2356.546044 -2372.430806 -2386.657063 -2189.442279
118980  gdb_118981                 CCCC1(C)COC=N1       3.11727    0.965020    0.915670   1.2835   82.65 -0.2466  0.0248  0.2714  1426.0628  0.194051 -404.376136 -404.366465 -404.365520 -404.411193  35.634 -2068.735903 -2082.219817 -2094.667085 -1921.115038
118981  gdb_118982                 CCCC1(C)OCC=C1       2.94562    0.996900    0.934910   1.3019   87.93 -0.2291  0.0196  0.2487  1434.0739  0.204349 -388.306902 -388.296932 -388.295988 -388.342021  37.195 -2173.895116 -2188.080585 -2201.121477 -2019.935783
118982  gdb_118983                 CCCC1(O)CCC=C1       3.40782    0.899400    0.878530   1.5671   87.75 -0.2474  0.0157  0.2631  1499.3839  0.205215 -388.311599 -388.301687 -388.300743 -388.346750  37.355 -2176.842526 -2191.064390 -2204.105282 -2022.903273
118983  gdb_118984                 CCOC1(C)CCC=C1       2.57357    1.126690    1.017480   0.8717   88.11 -0.2411  0.0171  0.2582  1359.1010  0.204604 -388.303855 -388.293952 -388.293008 -388.338978  37.103 -2171.983097 -2186.210608 -2199.251500 -2018.026273
118984  gdb_118985                 CCOC1(C)OCC=C1       2.78866    1.149920    1.043460   0.7404   80.83 -0.2486  0.0140  0.2625  1297.4405  0.180635 -424.235205 -424.225640 -424.224696 -424.269858  35.513 -1992.571371 -2005.233247 -2017.088147 -1851.434557
118985  gdb_118986                 COCC1(C)CCC=C1       2.81748    1.049720    0.970720   1.0587   88.02 -0.2346  0.0306  0.2652  1389.6855  0.205088 -388.296899 -388.287012 -388.286068 -388.331899  36.686 -2167.618144 -2181.855696 -2194.896588 -2013.584137
118986  gdb_118987                 COCC1(C)COC=N1       3.16407    1.046160    0.981190   1.3068   75.98 -0.2479  0.0223  0.2702  1311.8638  0.170227 -440.291680 -440.282201 -440.281257 -440.326690  33.888 -1879.405770 -1891.232432 -1902.494336 -1744.870351
118987  gdb_118988                 COCC1(C)OCC=C1       3.17013    1.029430    0.976100   1.1062   81.40 -0.2314  0.0193  0.2508  1349.7191  0.180583 -424.221327 -424.211592 -424.210648 -424.256315  35.389 -1983.862801 -1996.418001 -2008.272901 -1842.936202
118988  gdb_118989                 COCC1(O)CCC=C1       3.59128    0.967070    0.930380   2.0202   81.32 -0.2398  0.0253  0.2651  1387.2660  0.181757 -424.227364 -424.217855 -424.216911 -424.262138  35.257 -1987.651073 -2000.348090 -2012.202990 -1846.590187
118989  gdb_118990                 OCCC1(O)CCC=C1       3.44875    0.895620    0.872920   2.3841   80.11 -0.2474  0.0114  0.2588  1437.7950  0.181975 -424.231954 -424.222302 -424.221358 -424.266834  36.072 -1990.531339 -2003.138622 -2014.993522 -1849.536969
118990  gdb_118991                  CC1(CCCC1)CCO       3.30608    0.852590    0.835530   1.3482   88.01 -0.2603  0.0699  0.3302  1548.9594  0.229410 -389.506696 -389.496366 -389.495422 -389.542145  38.743 -2298.925030 -2314.661700 -2328.888584 -2131.801813
118991  gdb_118992                  CC1(CCO)CCCO1       2.67067    1.004060    0.933260   0.9240   81.62 -0.2411  0.0772  0.3182  1414.2417  0.205272 -425.435710 -425.425657 -425.424713 -425.471192  37.227 -2118.047443 -2132.180201 -2145.221093 -1964.059872
118992  gdb_118993                  CC1(CCO)CCOC1       3.29231    0.865760    0.857250   1.1205   81.08 -0.2458  0.0728  0.3186  1487.2713  0.205603 -425.426873 -425.416802 -425.415858 -425.462642  36.943 -2112.502146 -2126.623608 -2139.664500 -1958.694670
118993  gdb_118994                  CC1(CCO)COCO1       3.25118    0.935510    0.888290   1.0422   74.34 -0.2529  0.0783  0.3312  1402.5610  0.181491 -461.358725 -461.348940 -461.347996 -461.394010  35.457 -1933.405430 -1945.928627 -1957.783527 -1792.409177
118994  gdb_118995                  CC1(OCCO1)CCO       2.61453    1.128400    0.985400   2.1488   74.29 -0.2506  0.0815  0.3321  1310.8679  0.181050 -461.364807 -461.354931 -461.353987 -461.400088  35.789 -1937.221939 -1949.688033 -1961.542933 -1796.223177
118995  gdb_118996                  CCCC1(CCCC1)C       3.24950    0.854270    0.836260   0.0661   95.30 -0.2919  0.0726  0.3645  1616.5050  0.252803 -353.586759 -353.576216 -353.575272 -353.622383  40.005 -2485.498516 -2502.879260 -2518.292136 -2305.370175
118996  gdb_118997                  CCCC1(C)CCCO1       2.65594    0.997890    0.929060   1.3584   88.92 -0.2384  0.0795  0.3179  1481.6498  0.228591 -389.515741 -389.505468 -389.504524 -389.551421  38.505 -2304.600849 -2320.373287 -2334.600171 -2137.622586
118997  gdb_118998                  CCCC1(C)CCOC1       3.20409    0.869660    0.859320   1.4798   88.28 -0.2445  0.0766  0.3211  1553.1567  0.229054 -389.507031 -389.496757 -389.495813 -389.543142  38.171 -2299.135245 -2314.907056 -2329.133940 -2132.427439
118998  gdb_118999                  CCCC1(C)COCO1       2.67487    1.031350    0.941060   1.1588   81.63 -0.2500  0.0831  0.3331  1421.3724  0.204733 -425.439152 -425.429065 -425.428121 -425.474831  36.817 -2120.207329 -2134.318751 -2147.359643 -1966.343377
118999  gdb_119000                  CCCC1(OCCO1)C       2.55958    1.133710    0.987200   0.9195   81.64 -0.2469  0.0849  0.3318  1371.5996  0.204551 -425.445320 -425.435300 -425.434356 -425.480514  36.992 -2124.077804 -2138.231270 -2151.272162 -1969.909511
119000  gdb_119001                  CCCC1(CCCC1)O       3.38051    0.863890    0.848140   1.3286   88.64 -0.2577  0.0706  0.3283  1567.9836  0.229232 -389.518273 -389.508077 -389.507133 -389.553683  38.757 -2306.189701 -2322.010458 -2336.237342 -2139.042012
119001  gdb_119002                  CCCC1(O)CCOC1       3.60886    0.876180    0.857800   1.2677   81.38 -0.2462  0.0709  0.3171  1506.9731  0.205614 -425.438378 -425.428541 -425.427597 -425.473438  36.840 -2119.721637 -2133.989937 -2147.030829 -1965.469257
119002  gdb_119003                  CCOC1(CCCC1)C       2.40639    1.141020    0.990810   0.9194   88.98 -0.2432  0.0803  0.3235  1402.6318  0.228563 -389.511358 -389.501105 -389.500161 -389.547521  38.543 -2301.850477 -2317.635466 -2331.862350 -2135.175301
119003  gdb_119004                  CCOC1(C)CCCO1       2.57433    1.167450    1.024500   0.4779   81.88 -0.2543  0.0866  0.3408  1338.5073  0.205063 -425.447048 -425.437147 -425.436203 -425.482364  36.794 -2125.162140 -2139.390279 -2152.431171 -1971.070402
119004  gdb_119005                  CCOC1(C)CCOC1       2.95734    0.990580    0.947890   1.1187   81.84 -0.2415  0.0861  0.3276  1416.2731  0.204963 -425.428719 -425.418774 -425.417830 -425.464927  36.697 -2113.660528 -2127.861056 -2140.901948 -1960.128528
119005  gdb_119006                  CC1(CCCC1)COC       2.44116    1.113320    0.978790   0.9660   88.78 -0.2513  0.0739  0.3253  1407.0184  0.228964 -389.503060 -389.492735 -389.491791 -389.538676  38.232 -2296.643407 -2312.383215 -2326.610099 -2129.624984
119006  gdb_119007                  COCC1(C)CCCO1       3.13555    0.996400    0.938480   2.0741   82.66 -0.2402  0.0779  0.3181  1414.8476  0.204680 -425.428545 -425.418523 -425.417579 -425.464112  36.685 -2113.551341 -2127.703551 -2140.744443 -1959.617108
119007  gdb_119008                  COCC1(C)CCOC1       2.71685    1.074100    0.958110   1.6614   82.07 -0.2463  0.0785  0.3249  1381.5692  0.205375 -425.424194 -425.414240 -425.413295 -425.459458  36.390 -2110.821049 -2125.015930 -2138.056195 -1956.696681
119008  gdb_119009                  COCC1(C)COCO1       2.94150    1.067360    0.968990   0.9076   75.16 -0.2535  0.0791  0.3326  1337.1141  0.181101 -461.354182 -461.344402 -461.343458 -461.389335  35.010 -1930.554656 -1943.080991 -1954.935891 -1789.475573
119009  gdb_119010                  CC1(OCCO1)COC       2.29575    1.404250    1.127450   1.2342   75.14 -0.2462  0.0815  0.3277  1214.2462  0.180870 -461.356523 -461.346616 -461.345672 -461.391806  35.175 -1932.023655 -1944.470296 -1956.325196 -1791.026148
119010  gdb_119011                  COCC1(CCCC1)O       3.54328    0.926900    0.903000   1.9737   82.35 -0.2538  0.0790  0.3328  1451.5087  0.205791 -425.435571 -425.425793 -425.424849 -425.470610  36.628 -2117.960219 -2132.265542 -2145.306434 -1963.694662
119011  gdb_119012                  COCC1(O)CCOC1       3.04817    1.032780    0.947720   2.1004   74.99 -0.2442  0.0772  0.3214  1354.8851  0.182088 -461.353673 -461.344151 -461.343207 -461.388641  34.922 -1930.235254 -1942.923486 -1954.778386 -1789.040082
119012  gdb_119013                C1CCC(C1)(CCO)O       3.43381    0.863200    0.846810   2.0943   81.39 -0.2610  0.0643  0.3253  1500.7180  0.205709 -425.437520 -425.427493 -425.426548 -425.472863  37.551 -2119.183234 -2133.332307 -2146.372572 -1965.108439
119013  gdb_119014                  OCCC1(O)CCOC1       3.60982    0.878540    0.848220   1.8105   74.35 -0.2430  0.0582  0.3012  1443.5003  0.181640 -461.355519 -461.345637 -461.344693 -461.390750  35.972 -1931.393636 -1943.855965 -1955.710865 -1790.363498
119014  gdb_119015                 CCCC1(CC1)CC#C       1.77244    1.214210    0.832600   0.5572   91.19 -0.2591  0.0529  0.3120  1507.5943  0.203523 -351.118125 -351.107631 -351.106687 -351.154148  39.155 -2192.111703 -2205.968984 -2219.009876 -2038.975661
119015  gdb_119016                 CCCC1(CC#C)CO1       1.83099    1.203480    0.830770   1.2272   83.86 -0.2585  0.0468  0.3053  1472.4122  0.179563 -387.044115 -387.033855 -387.032911 -387.080258  37.460 -2009.336529 -2021.562914 -2033.417814 -1869.390727
119016  gdb_119017                 CCCC1(CC1)CC#N       1.79384    1.211410    0.834430   3.8905   86.19 -0.2866  0.0334  0.3200  1481.0498  0.193286 -367.227261 -367.217128 -367.216184 -367.263185  37.042 -2111.991354 -2125.185985 -2137.633881 -1965.170563
119017  gdb_119018                 CCCC1(CC#N)CN1       1.70926    1.368530    0.872160   4.6135   82.73 -0.2585  0.0334  0.2919  1409.1426  0.181919 -383.266909 -383.256846 -383.255902 -383.303037  36.201 -1988.266659 -2000.616036 -2012.470936 -1847.951254
119018  gdb_119019                 CCCC1(CC#N)CO1       1.85845    1.195820    0.831430   2.3082   79.06 -0.2825  0.0262  0.3087  1447.4074  0.169194 -403.151977 -403.142052 -403.141108 -403.188083  35.422 -1928.416733 -1939.964154 -1951.226058 -1794.825087
119019  gdb_119020                 CCOC1(CC1)CC#C       1.85466    1.314050    0.893460   1.3105   84.72 -0.2461  0.0518  0.2979  1401.5037  0.179048 -387.036765 -387.026444 -387.025500 -387.072865  37.822 -2004.724338 -2016.912445 -2028.767345 -1864.751553
119020  gdb_119021                 CCOC1(CC1)CC#N       1.88733    1.300430    0.892960   4.5601   79.87 -0.2656  0.0320  0.2976  1378.4400  0.168881 -403.145478 -403.135559 -403.134614 -403.181358  35.683 -1924.338552 -1935.889738 -1947.151014 -1790.605089
119021  gdb_119022                 COCC1(CC1)CC#C       1.83138    1.299340    0.880250   0.9365   84.97 -0.2519  0.0539  0.3059  1409.2591  0.179621 -387.032835 -387.022541 -387.021596 -387.068686  37.432 -2002.258227 -2014.463277 -2026.317550 -1862.129192
119022  gdb_119023                 COCC1(CC#C)CN1       2.29544    1.114090    0.843570   2.4381   81.42 -0.2405  0.0527  0.2932  1423.8838  0.168701 -403.075135 -403.065044 -403.064100 -403.110698  36.397 -1880.197687 -1891.640941 -1902.902845 -1746.265303
119023  gdb_119024                 COCC1(CC#C)CO1       1.81356    1.356180    0.894580   1.6846   77.54 -0.2585  0.0496  0.3081  1357.1538  0.155562 -422.955516 -422.945428 -422.944484 -422.991484  35.793 -1817.406626 -1827.963210 -1838.632118 -1690.465948
119024  gdb_119025                 COCC1(CC1)CC#N       1.82880    1.319050    0.886790   3.6145   79.95 -0.2644  0.0348  0.2992  1377.3798  0.169494 -403.142147 -403.132237 -403.131293 -403.177859  35.275 -1922.248320 -1933.805153 -1945.067057 -1788.409435
119025  gdb_119026                 COCC1(CC#N)CN1       2.32492    1.115090    0.846880   4.4109   76.47 -0.2571  0.0328  0.2898  1394.2961  0.158471 -419.183819 -419.174093 -419.173149 -419.219252  34.286 -1799.793703 -1810.576818 -1821.245726 -1672.157118
119026  gdb_119027                 COCC1(CC#N)CO1       1.78930    1.404470    0.906340   4.3569   72.59 -0.2730  0.0294  0.3024  1319.7471  0.145317 -439.063628 -439.053906 -439.052962 -439.099515  33.701 -1736.643708 -1746.540780 -1756.616692 -1616.029575
119027  gdb_119028                 C#CCC1(CC1)CCO       1.79494    1.214530    0.834860   1.5322   84.01 -0.2606  0.0511  0.3117  1445.8352  0.180066 -387.037790 -387.027488 -387.026544 -387.073666  37.909 -2005.367534 -2017.567564 -2029.422464 -1865.254187
119028  gdb_119029                 OCCC1(CC#C)CN1       2.54195    1.082920    0.873180   2.0256   80.51 -0.2366  0.0541  0.2907  1374.3098  0.169062 -403.082647 -403.072660 -403.071716 -403.118033  36.830 -1884.911534 -1896.420049 -1907.681953 -1750.868082
119029  gdb_119030                 OCCC1(CC#C)CO1       3.56161    0.844850    0.747930   1.1155   77.21 -0.2574  0.0472  0.3046  1524.7011  0.155873 -422.962223 -422.952084 -422.951140 -422.998159  36.326 -1821.615329 -1832.139910 -1842.808818 -1694.654570
119030  gdb_119031                 C1CC1(CCO)CC#N       1.82530    1.204300    0.834910   4.4624   79.04 -0.2723  0.0313  0.3036  1421.6444  0.169828 -403.146440 -403.136497 -403.135553 -403.182221  35.793 -1924.942216 -1936.478341 -1947.740245 -1791.146629
119031  gdb_119032                 OCCC1(CC#N)CN1       1.91601    1.446960    0.997380   3.1867   75.30 -0.2497  0.0309  0.2806  1238.2859  0.159042 -419.190772 -419.181198 -419.180254 -419.225848  34.663 -1804.156773 -1815.035270 -1825.704178 -1676.296167
119032  gdb_119033                 OCCC1(CC#N)CO1       2.10583    1.522540    1.051010   4.0777   71.65 -0.2696  0.0229  0.2925  1167.3610  0.146052 -439.072916 -439.063428 -439.062484 -439.107684  34.007 -1742.472011 -1752.515920 -1762.591832 -1621.155696
119033  gdb_119034                  CC1CC1(CO)CCO       2.37148    0.980200    0.794220   3.0472   82.82 -0.2462  0.0690  0.3152  1539.6001  0.203699 -425.403113 -425.392100 -425.391156 -425.439491  39.926 -2097.592532 -2111.122881 -2124.163773 -1944.167209
119034  gdb_119035                  CC1NC1(CO)CCO       2.48749    0.993750    0.811240   1.1448   78.83 -0.2478  0.0657  0.3135  1495.0199  0.192860 -441.452138 -441.441516 -441.440572 -441.488031  38.587 -1979.751989 -1992.638514 -2005.086410 -1832.399699
119035  gdb_119036                  CC1OC1(CO)CCO       2.54996    1.002620    0.817350   1.3076   75.27 -0.2575  0.0746  0.3320  1471.4613  0.179947 -461.335915 -461.325302 -461.324358 -461.371936  38.042 -1919.091949 -1931.095569 -1942.950469 -1778.557544
119036  gdb_119037                  CCC1(CCO)CC1C       1.87860    1.065000    0.832720   1.4564   89.30 -0.2562  0.0796  0.3358  1561.1560  0.227076 -389.481348 -389.470110 -389.469166 -389.517981  41.172 -2283.018932 -2298.185824 -2312.412708 -2116.638685
119037  gdb_119038                  CCC1(CCO)CC1O       2.39703    0.970980    0.791460   1.3310   81.87 -0.2426  0.0615  0.3041  1529.1172  0.203491 -425.404968 -425.394074 -425.393130 -425.441172  39.900 -2098.756561 -2112.361584 -2125.402476 -1945.222052
119038  gdb_119039                  CCC1(CCO)CN1C       1.91793    1.113970    0.809270   1.2826   86.43 -0.2214  0.0858  0.3072  1543.4552  0.215262 -405.514346 -405.503282 -405.502338 -405.550688  40.263 -2155.121302 -2169.508201 -2183.142089 -1994.935825
119039  gdb_119040                  CCC1(CCO)OC1C       2.37056    0.983480    0.789230   1.2302   82.19 -0.2557  0.0778  0.3335  1553.2424  0.202812 -425.412819 -425.401693 -425.400749 -425.449885  39.763 -2103.683134 -2117.142575 -2130.183467 -1950.689538
119040  gdb_119041                  CCC1(COC)CC1C       2.39882    1.030170    0.833290   0.9355   90.34 -0.2499  0.0784  0.3283  1546.5466  0.226577 -389.475950 -389.464697 -389.463753 -389.512734  40.694 -2279.631638 -2294.789118 -2309.016002 -2113.346146
119041  gdb_119042                  CCC1(COC)CC1O       2.47805    1.035180    0.838230   1.5258   83.16 -0.2488  0.0749  0.3237  1487.1681  0.203006 -425.398871 -425.387914 -425.386970 -425.435308  39.467 -2094.930639 -2108.496128 -2121.537020 -1941.542339
119042  gdb_119043                  CCC1(COC)CN1C       1.72461    1.430120    1.023450   1.2767   86.14 -0.2209  0.0822  0.3031  1355.1771  0.214926 -405.508259 -405.497166 -405.496222 -405.545084  39.759 -2151.301655 -2165.670356 -2179.304244 -1991.419264
119043  gdb_119044                  CCC1(COC)NC1C       1.98327    1.157980    0.837520   2.2732   87.09 -0.2331  0.0819  0.3149  1525.5721  0.215459 -405.522650 -405.511522 -405.510578 -405.559280  39.838 -2160.332137 -2174.678875 -2188.312763 -2000.327382
119044  gdb_119045                  CCC1(COC)OC1C       2.47180    1.046000    0.837810   2.2931   83.10 -0.2536  0.0764  0.3300  1504.2172  0.202384 -425.405476 -425.394429 -425.393484 -425.442189  39.226 -2099.075336 -2112.584350 -2125.624614 -1945.860228
119045  gdb_119046                  CCCC1(CC)CC1C       1.76237    1.105350    0.848390   0.0650   96.53 -0.2535  0.0810  0.3345  1608.1839  0.250519 -353.561339 -353.549909 -353.548965 -353.598033  42.422 -2469.547237 -2486.371381 -2501.784257 -2290.090330
119046  gdb_119047                  CCCC1(CC)CC1O       1.65002    1.310520    0.840060   1.2925   89.32 -0.2482  0.0769  0.3251  1522.3699  0.226980 -389.485007 -389.473899 -389.472954 -389.521297  41.202 -2285.314987 -2300.563456 -2314.789712 -2118.719505
119047  gdb_119048                  CCCC1(CC)CN1C       2.02933    1.053560    0.796700   1.1307   93.87 -0.2183  0.0861  0.3044  1622.9125  0.238620 -369.594430 -369.583074 -369.582130 -369.631402  41.545 -2341.707966 -2357.689365 -2372.509245 -2168.802881
119048  gdb_119049                  CCCC1(CC)OC1C       1.66952    1.269660    0.821290   1.7886   89.22 -0.2523  0.0768  0.3291  1557.3792  0.226207 -389.493004 -389.481685 -389.480741 -389.530181  41.022 -2290.333176 -2305.449241 -2319.676125 -2124.294295
119049  gdb_119050                  CCCC1(CC1C)OC       1.94910    1.100270    0.869010   1.0849   89.73 -0.2389  0.0823  0.3212  1542.1107  0.226214 -389.478426 -389.467175 -389.466231 -389.514955  40.991 -2281.185350 -2296.344085 -2310.570969 -2114.739843
119050  gdb_119051                  CCCC1(CC1O)OC       1.94852    1.127460    0.881610   0.9779   82.62 -0.2410  0.0794  0.3204  1479.8911  0.202642 -425.400980 -425.390059 -425.389115 -425.437201  39.720 -2096.254055 -2109.842135 -2122.883027 -1942.730213
119051  gdb_119052                  CCCC1(CO)CC1C       1.63131    1.306290    0.835720   1.3709   89.59 -0.2565  0.0720  0.3284  1525.9816  0.226987 -389.483057 -389.471811 -389.470866 -389.519685  41.197 -2284.091344 -2299.253217 -2313.479473 -2117.707961
119052  gdb_119053                  CCCC1(CO)CC1O       1.67915    1.302670    0.840060   1.2126   82.13 -0.2512  0.0616  0.3128  1473.3466  0.203438 -425.406367 -425.395381 -425.394437 -425.442915  39.984 -2099.634446 -2113.181738 -2126.222630 -1946.315800
119053  gdb_119054                  CCCC1(CO)CN1C       1.94299    1.092100    0.871240   1.9868   86.24 -0.2289  0.0810  0.3099  1515.5507  0.215797 -405.519604 -405.508750 -405.507806 -405.555818  39.778 -2158.420744 -2172.939420 -2186.573308 -1998.154946
119054  gdb_119055                  CCCC1(CO)NC1C       1.80440    1.198690    0.819030   1.4563   86.40 -0.2400  0.0650  0.3051  1533.8642  0.215928 -405.528375 -405.517347 -405.516403 -405.564684  40.221 -2163.924626 -2178.334115 -2191.968003 -2003.718441
119055  gdb_119056                  CCCC1(CO)OC1C       1.71239    1.268330    0.826600   2.0781   81.98 -0.2544  0.0782  0.3326  1501.5776  0.203377 -425.416366 -425.405539 -425.404595 -425.452633  39.320 -2105.908909 -2119.555975 -2132.596867 -1952.413932
119056  gdb_119057                  CCOC1(CC)CC1C       1.73019    1.285210    0.949360   0.9191   89.90 -0.2419  0.0827  0.3246  1463.2751  0.226149 -389.485143 -389.473894 -389.472949 -389.521858  41.034 -2285.400328 -2300.560318 -2314.786575 -2119.071538
119057  gdb_119058                  CCOC1(CC)CC1O       1.70533    1.481190    0.916040   1.6142   82.30 -0.2246  0.0711  0.2957  1393.7357  0.202823 -425.405676 -425.394921 -425.393976 -425.441521  39.609 -2099.200838 -2112.893084 -2125.933349 -1945.441052
119058  gdb_119059                  CCOC1(CO)CC1C       1.70595    1.415620    0.898310   1.3735   83.50 -0.2392  0.0708  0.3100  1422.2269  0.202696 -425.404955 -425.393929 -425.392985 -425.441343  39.823 -2098.748404 -2112.270595 -2125.311487 -1945.329356
119059  gdb_119060                  CCOC1(CO)CC1O       1.72393    1.496360    0.923210   1.4545   75.10 -0.2341  0.0595  0.2936  1337.6030  0.179686 -461.326697 -461.316212 -461.315268 -461.362526  38.164 -1913.307571 -1925.391512 -1937.246412 -1772.652684
119060  gdb_119061                  CN1CC1(CO)CCO       2.21654    1.278820    1.083780   1.8995   79.00 -0.2225  0.0573  0.2798  1259.3094  0.193192 -441.445602 -441.435493 -441.434549 -441.480628  37.695 -1975.650591 -1988.859028 -2001.306924 -1827.754249
119061  gdb_119062                  COC1(CCO)CC1C       2.12638    1.057460    0.875700   0.4951   82.52 -0.2452  0.0810  0.3262  1478.1116  0.202829 -425.400114 -425.389052 -425.388108 -425.436564  39.701 -2095.710633 -2109.210234 -2122.251126 -1942.330490
119062  gdb_119063                  COC1(CCO)CC1O       2.76421    0.981000    0.824690   1.9405   74.88 -0.2276  0.0727  0.3003  1445.2387  0.179678 -461.320205 -461.309690 -461.308746 -461.355880  38.177 -1909.233783 -1921.298899 -1933.153799 -1768.482259
119063  gdb_119064                  COCC1(CC1C)OC       2.02297    1.207190    0.941690   1.7341   83.35 -0.2416  0.0797  0.3213  1411.1597  0.202529 -425.389137 -425.378129 -425.377184 -425.425409  39.222 -2088.822466 -2102.355953 -2115.396217 -1935.330627
119064  gdb_119065                  COCC1(CC1O)OC       2.16241    1.211920    0.966320   2.6594   75.94 -0.2203  0.0669  0.2872  1344.0744  0.179412 -461.313675 -461.303182 -461.302238 -461.349340  37.624 -1905.136149 -1917.215070 -1929.069970 -1764.378350
119065  gdb_119066                  COCC1(CO)CC1C       2.01559    1.211980    0.867740   2.9974   83.45 -0.2452  0.0736  0.3188  1449.2809  0.203907 -425.401567 -425.390876 -425.389932 -425.437384  38.862 -2096.622403 -2110.354810 -2123.395702 -1942.845048
119066  gdb_119067                  COCC1(CO)CC1O       2.00782    1.251400    0.883380   2.4671   76.09 -0.2477  0.0731  0.3208  1380.8674  0.180402 -461.324852 -461.314497 -461.313553 -461.360329  37.559 -1912.149817 -1924.315334 -1936.170234 -1771.274047
119067  gdb_119068                  COCC1(CO)CN1C       1.91067    1.418700    0.995580   3.2884   79.85 -0.2280  0.0657  0.2938  1311.3793  0.191705 -441.432078 -441.421356 -441.420412 -441.468143  38.322 -1967.164159 -1979.987933 -1992.435829 -1819.919800
119068  gdb_119069                  COCC1(CO)NC1C       2.13067    1.286490    0.985390   1.8375   78.81 -0.2405  0.0737  0.3143  1321.5977  0.192871 -441.445405 -441.434886 -441.433942 -441.481445  37.875 -1975.526971 -1988.478130 -2000.926026 -1828.266924
119069  gdb_119070                  COCC1(CO)OC1C       1.96327    1.247590    0.949340   2.8450   75.85 -0.2485  0.0583  0.3068  1364.2524  0.179697 -461.329072 -461.318537 -461.317593 -461.365118  37.408 -1914.797905 -1926.850471 -1938.705371 -1774.279187
119070  gdb_119071                  OCCC1(CO)CC1O       1.69356    1.302200    0.839220   2.5034   74.65 -0.2515  0.0588  0.3103  1414.2965  0.180138 -461.327204 -461.316474 -461.315530 -461.363562  38.684 -1913.625719 -1925.555920 -1937.410820 -1773.302783
119071  gdb_119072                  CCC1(CCC1)CCO       2.08645    1.091840    0.852530   1.3790   88.53 -0.2615  0.0765  0.3380  1501.6225  0.228270 -389.480377 -389.469821 -389.468877 -389.515971  39.514 -2282.409620 -2298.004474 -2312.231358 -2115.377392
119072  gdb_119073                  CCC1(CCO)CCO1       2.05203    1.163440    0.885400   1.3992   81.20 -0.2411  0.0755  0.3165  1433.2875  0.204286 -425.409447 -425.398960 -425.398015 -425.445643  38.012 -2101.567174 -2115.427593 -2128.467857 -1948.027644
119073  gdb_119074                  CCC1(COC1)CCO       2.59798    1.001910    0.824500   0.5453   81.42 -0.2450  0.0714  0.3164  1489.9757  0.204405 -425.396944 -425.386440 -425.385496 -425.433513  37.784 -2093.721429 -2107.571180 -2120.612072 -1940.415960
119074  gdb_119075                  CCC1(CCC1)COC       1.90982    1.274070    0.919560   0.9040   89.47 -0.2516  0.0776  0.3292  1444.0393  0.227748 -389.476421 -389.465791 -389.464847 -389.512471  39.034 -2279.927195 -2295.475613 -2309.702497 -2113.181111
119075  gdb_119076                  CCC1(COC)CCO1       2.12753    1.235780    0.933700   2.1818   82.41 -0.2385  0.0775  0.3159  1394.9265  0.203686 -425.401900 -425.391435 -425.390491 -425.437992  37.476 -2096.831364 -2110.705588 -2123.746480 -1943.226573
119076  gdb_119077                  CCC1(COC1)COC       1.97713    1.250900    0.904800   2.9656   82.33 -0.2362  0.0722  0.3084  1419.5004  0.204255 -425.394518 -425.384156 -425.383211 -425.430311  37.148 -2092.199092 -2106.137950 -2119.178214 -1938.406676
119077  gdb_119078                  CCCC1(CCC1)CC       2.06823    1.088860    0.850680   0.0923   95.74 -0.2750  0.0770  0.3520  1566.1119  0.251534 -353.560569 -353.549759 -353.548814 -353.596432  40.830 -2469.064055 -2486.277254 -2501.689503 -2289.085689
119078  gdb_119079                  CCCC1(CC)CCO1       2.43441    1.033980    0.863800   1.4306   88.86 -0.2397  0.0811  0.3209  1526.9284  0.227669 -389.489332 -389.478637 -389.477693 -389.525544  39.245 -2288.028963 -2303.536593 -2317.763477 -2121.384536
119079  gdb_119080                  CCCC1(COC1)CC       2.57279    0.994800    0.821590   1.8603   88.71 -0.2412  0.0722  0.3134  1559.8732  0.227697 -389.477164 -389.466359 -389.465415 -389.514415  39.063 -2280.393434 -2295.832038 -2310.058922 -2114.400988
119080  gdb_119081                  CCCC1(CCC1)OC       2.06272    1.178050    0.898580   0.9600   88.96 -0.2413  0.0791  0.3204  1472.8555  0.227545 -389.481116 -389.470543 -389.469599 -389.516802  39.309 -2282.873349 -2298.457535 -2312.684419 -2115.898852
119081  gdb_119082                  CCCC1(CCC1)CO       2.15076    1.090280    0.861800   1.3389   88.97 -0.2620  0.0719  0.3338  1511.3668  0.228041 -389.483568 -389.472887 -389.471943 -389.519618  39.577 -2284.412002 -2299.928417 -2314.155301 -2117.665917
119082  gdb_119083                  CCCC1(CO)CCO1       2.54195    1.034360    0.876180   1.6865   81.55 -0.2504  0.0745  0.3249  1464.0832  0.204847 -425.415379 -425.405191 -425.404247 -425.450955  37.464 -2105.289557 -2119.337601 -2132.378493 -1951.360972
119083  gdb_119084                  CCCC1(COC1)CO       2.39964    1.019770    0.833890   3.3467   81.78 -0.2348  0.0701  0.3050  1500.4627  0.204365 -425.401943 -425.391470 -425.390526 -425.437954  37.752 -2096.858347 -2110.727550 -2123.768442 -1943.202728
119084  gdb_119085                  CCCC1(COC1)OC       2.30071    1.085770    0.867290   1.1614   82.05 -0.2475  0.0737  0.3213  1473.7927  0.203777 -425.396868 -425.386409 -425.385465 -425.433080  37.497 -2093.673738 -2107.551727 -2120.592619 -1940.144249
119085  gdb_119086                  CCC1(CCC1)OCC       2.08319    1.214910    0.925080   0.9469   89.23 -0.2405  0.0807  0.3212  1445.7971  0.227452 -389.486401 -389.475844 -389.474900 -389.521990  39.408 -2286.189735 -2301.783961 -2316.010845 -2119.154369
119086  gdb_119087                  CCC1(COC1)OCC       1.93682    1.287390    0.920300   1.2327   82.11 -0.2469  0.0735  0.3204  1408.8365  0.203620 -425.402215 -425.391769 -425.390825 -425.438641  37.595 -2097.029029 -2110.915176 -2123.956068 -1943.633826
119087  gdb_119088                  CCOC1(CCC1)CO       2.16985    1.214450    0.937250   2.0777   82.12 -0.2477  0.0795  0.3272  1389.4839  0.204452 -425.410491 -425.400330 -425.399386 -425.445934  37.730 -2102.222293 -2116.287280 -2129.328172 -1948.210250
119088  gdb_119089                  CCOC1(COC1)CO       2.14559    1.232390    0.933690   2.7045   74.81 -0.2499  0.0626  0.3125  1348.9428  0.180553 -461.326201 -461.316164 -461.315220 -461.361936  35.970 -1912.996327 -1925.361392 -1937.216292 -1772.282454
119089  gdb_119090                  COC1(CCC1)CCO       2.07647    1.184740    0.901330   0.4681   81.76 -0.2442  0.0800  0.3243  1409.5693  0.204161 -425.401130 -425.390784 -425.389839 -425.436625  38.039 -2096.348182 -2110.297079 -2123.337344 -1942.368768
119090  gdb_119091                  COC1(COC1)CCO       2.33727    1.085000    0.866850   2.2680   74.75 -0.2494  0.0703  0.3197  1409.2568  0.180198 -461.316581 -461.306234 -461.305290 -461.353115  36.293 -1906.959690 -1919.130227 -1930.985128 -1766.747197
119091  gdb_119092                  COCC1(CCC1)OC       2.08726    1.284500    0.955030   1.9511   82.86 -0.2415  0.0770  0.3185  1371.7795  0.203588 -425.392917 -425.382537 -425.381593 -425.428687  37.515 -2091.194450 -2105.122013 -2118.162905 -1937.387602
119092  gdb_119093                  COCC1(CCC1)CO       2.42215    1.143960    0.944020   2.8649   82.58 -0.2478  0.0722  0.3200  1382.2317  0.205050 -425.403102 -425.393027 -425.392083 -425.438332  37.154 -2097.585629 -2111.704582 -2124.745474 -1943.439926
119093  gdb_119094                  COCC1(CO)CCO1       2.38400    1.195080    0.945280   2.2721   75.23 -0.2377  0.0705  0.3082  1338.3700  0.180987 -461.324935 -461.314972 -461.314027 -461.360334  35.733 -1912.201901 -1924.613401 -1936.467674 -1771.277184
119094  gdb_119095                  COCC1(COC1)CO       2.35462    1.173230    0.944010   3.5554   75.17 -0.2471  0.0641  0.3112  1336.3704  0.181350 -461.320757 -461.310790 -461.309846 -461.356785  35.272 -1909.580168 -1921.989158 -1933.844059 -1769.050155
119095  gdb_119096                  COCC1(COC1)OC       2.16869    1.263140    0.946920   2.7511   75.50 -0.2461  0.0675  0.3136  1335.6752  0.179910 -461.309499 -461.299304 -461.298360 -461.345432  35.665 -1902.515672 -1914.781590 -1926.636490 -1761.926045
119096  gdb_119097                C1CC(C1)(CCO)CO       2.17488    1.093370    0.864200   2.6256   81.72 -0.2585  0.0697  0.3282  1445.9457  0.204658 -425.403160 -425.392719 -425.391775 -425.438942  38.298 -2097.622025 -2111.511309 -2124.552201 -1943.822707
119097  gdb_119098                  OCCC1(CO)CCO1       2.21479    1.110190    0.876200   1.7065   74.17 -0.2478  0.0681  0.3159  1395.6169  0.181515 -461.333908 -461.323952 -461.323008 -461.369507  36.110 -1917.832539 -1930.248432 -1942.103332 -1777.033324
119098  gdb_119099                C1C(CO1)(CCO)CO       2.43922    1.018080    0.834100   4.0251   74.63 -0.2365  0.0665  0.3030  1434.2714  0.180928 -461.321437 -461.311194 -461.310250 -461.357230  36.477 -1910.006874 -1922.242672 -1934.097572 -1769.329396
119099  gdb_119100                 CC#CC1(CC1)CCO       1.82477    1.021580    0.714600   1.4633   88.74 -0.2273  0.0588  0.2861  1649.9017  0.179998 -387.051903 -387.040994 -387.040050 -387.089894  38.148 -2014.223569 -2026.042701 -2037.897601 -1875.437403
119100  gdb_119101                 CC#CC1(CCO)CN1       1.85339    1.024240    0.716910   2.0480   85.22 -0.2291  0.0401  0.2692  1625.0348  0.169010 -403.094040 -403.083347 -403.082403 -403.131903  37.135 -1892.060744 -1903.126238 -1914.388142 -1759.571632
119101  gdb_119102                 CC#CC1(CCO)CO1       1.89199    1.023030    0.720500   1.8437   81.37 -0.2462  0.0314  0.2775  1604.8115  0.155801 -422.973947 -422.963244 -422.962300 -423.012130  36.513 -1828.972244 -1839.142910 -1849.811818 -1703.421499
119102  gdb_119103                 CCCC1(CC1)C#CC       1.79046    1.028000    0.714900   0.1739   96.12 -0.2248  0.0621  0.2870  1712.5617  0.203429 -351.131895 -351.120782 -351.119837 -351.170352  39.390 -2200.752502 -2214.221355 -2227.261619 -2049.143817
119103  gdb_119104                 CCCC1(CN1)C#CC       1.81491    1.032160    0.717390   1.4535   92.41 -0.2307  0.0512  0.2820  1688.0791  0.192111 -367.170325 -367.159378 -367.158433 -367.208672  38.431 -2076.263501 -2088.947341 -2101.394609 -1930.963165
119104  gdb_119105                 CCCC1(CO1)C#CC       1.86371    1.026600    0.720330   1.9220   88.69 -0.2440  0.0348  0.2788  1667.5397  0.179275 -387.054162 -387.043286 -387.042342 -387.092212  37.743 -2015.641112 -2027.480951 -2039.335852 -1876.891969
119105  gdb_119106                 CCOC1(CC1)C#CC       1.97179    1.054260    0.751470   1.2505   89.64 -0.2276  0.0468  0.2744  1615.4496  0.179223 -387.049359 -387.038596 -387.037652 -387.086587  37.902 -2012.627186 -2024.537934 -2036.392834 -1873.362231
119106  gdb_119107                 CC#CC1(CC1)COC       1.89313    1.061590    0.744510   0.8584   89.81 -0.2257  0.0608  0.2865  1624.8226  0.179581 -387.043216 -387.032331 -387.031387 -387.081241  37.590 -2008.772398 -2020.606590 -2032.461490 -1870.007568
119107  gdb_119108                 COCC1(CN1)C#CC       3.15314    0.800670    0.677850   2.4958   86.55 -0.2305  0.0482  0.2787  1721.2267  0.168690 -403.085002 -403.074343 -403.073399 -403.122671  36.542 -1886.389318 -1897.476147 -1908.738051 -1753.778468
119108  gdb_119109                 COCC1(CO1)C#CC       1.87947    1.105000    0.753600   2.4676   82.42 -0.2437  0.0341  0.2778  1571.4079  0.155366 -422.962977 -422.952348 -422.951404 -423.000826  35.935 -1822.088471 -1832.305572 -1842.974480 -1696.328137
119109  gdb_119110               CC(=O)C1(CC1)CCO       2.30207    1.115260    0.872520   2.0771   79.32 -0.2416 -0.0103  0.2313  1394.9734  0.180106 -424.231433 -424.221166 -424.220221 -424.267209  37.321 -1990.204407 -2002.425772 -2014.280045 -1849.772285
119110  gdb_119111               CC(=O)C1(CCO)CN1       2.30116    1.122340    0.887960   2.2279   75.81 -0.2511 -0.0250  0.2261  1368.1568  0.169265 -440.275861 -440.265828 -440.264884 -440.311207  36.226 -1869.479205 -1880.958228 -1892.220132 -1735.154629
119111  gdb_119112               CC(=O)C1(CCO)CO1       2.40213    1.125180    0.901270   1.7459   71.98 -0.2487 -0.0264  0.2223  1347.9532  0.155655 -460.154656 -460.144385 -460.143440 -460.190790  35.944 -1805.692916 -1816.134038 -1826.802318 -1678.600380
119112  gdb_119113               CCCC1(CC1)C(=O)C       2.27781    1.112820    0.869350   2.7308   86.51 -0.2394 -0.0080  0.2314  1459.8187  0.203511 -388.311317 -388.300821 -388.299877 -388.347256  38.610 -2176.665569 -2190.520967 -2203.561859 -2023.220793
119113  gdb_119114               CCCC1(CC1)C(=O)N       2.38661    1.124570    0.871710   3.3638   82.87 -0.2428  0.0320  0.2748  1425.5401  0.193536 -404.383036 -404.372859 -404.371915 -404.418282  38.081 -2073.065715 -2086.232109 -2098.680005 -1925.563450
119114  gdb_119115               CCCC1(CN1)C(C)=O       2.36164    1.120150    0.888150   2.4381   82.83 -0.2357 -0.0125  0.2233  1433.6685  0.192101 -404.352944 -404.342484 -404.341540 -404.388970  37.822 -2054.182714 -2067.171523 -2079.619419 -1907.169906
119115  gdb_119116               CCCC1(CN1)C(N)=O       2.34120    1.145810    0.910510   2.8008   79.13 -0.2361  0.0286  0.2648  1386.9528  0.182339 -420.428476 -420.418459 -420.417515 -420.463817  36.981 -1952.975553 -1965.353168 -1977.208068 -1811.910275
119116  gdb_119117               CCCC1(CO1)C(C)=O       2.35349    1.126760    0.904490   1.6262   79.22 -0.2455 -0.0231  0.2224  1408.7142  0.179107 -424.235314 -424.224853 -424.223909 -424.271551  37.184 -1992.639769 -2004.739398 -2016.594298 -1852.496929
119117  gdb_119118               CCCC1(CO1)C(N)=O       2.34978    1.151920    0.922510   2.0740   75.45 -0.2456  0.0174  0.2630  1364.5997  0.169399 -440.310195 -440.300191 -440.299247 -440.345673  36.396 -1891.024099 -1902.521319 -1913.783223 -1756.782354
119118  gdb_119119       CC[NH2+]C1(CC1)C([O-])=O       2.46747    1.180430    0.910980   5.3076   75.64 -0.2423  0.0216  0.2639  1344.4412  0.170388 -440.308067 -440.298536 -440.297592 -440.343084  35.085 -1889.688760 -1901.482792 -1912.744696 -1755.157733
119119  gdb_119120               CCOC1(CC1)C(=O)C       2.36213    1.230920    0.928850   2.4948   80.09 -0.2346 -0.0119  0.2228  1348.1417  0.179008 -424.232065 -424.221730 -424.220786 -424.268035  37.321 -1990.600993 -2002.779687 -2014.634587 -1850.290608
119120  gdb_119121               CCOC1(CC1)C(=O)N       2.44854    1.239910    0.942630   3.0043   76.31 -0.2367  0.0294  0.2661  1312.1559  0.169380 -440.306034 -440.296190 -440.295246 -440.341007  36.496 -1888.413034 -1900.010656 -1911.272560 -1753.854397
119121  gdb_119122       C[NH2+]CC1(CC1)C([O-])=O       2.49506    1.228370    0.914990   5.9449   76.38 -0.2506  0.0282  0.2788  1321.4591  0.171376 -440.308081 -440.298871 -440.297927 -440.342252  34.214 -1889.697545 -1901.693007 -1912.954911 -1754.635646
119122  gdb_119123       C[NH2+]CC1(CN1)C([O-])=O       2.49483    1.244210    0.922190   6.9605   72.96 -0.2482  0.0189  0.2671  1296.8660  0.159797 -456.341949 -456.332820 -456.331876 -456.376172  33.473 -1762.345849 -1773.502959 -1784.171867 -1633.693954
119123  gdb_119124       C[NH2+]CC1(CO1)C([O-])=O       2.53174    1.259110    0.932620   5.8102   69.29 -0.2530  0.0041  0.2572  1271.3103  0.147047 -476.225510 -476.216459 -476.215515 -476.259789  32.697 -1701.550267 -1711.867770 -1721.943682 -1579.671076
119124  gdb_119125               CC(=O)C1(CC1)COC       2.35908    1.227430    0.914920   3.5170   80.33 -0.2393 -0.0068  0.2325  1351.1729  0.179804 -424.226925 -424.216711 -424.215767 -424.262605  36.752 -1987.375596 -1999.630220 -2011.485120 -1846.883234
119125  gdb_119126               COCC1(CC1)C(=O)N       2.50325    1.232560    0.915590   4.0713   76.90 -0.2392  0.0346  0.2737  1319.5310  0.170386 -440.301356 -440.291714 -440.290770 -440.336013  35.639 -1885.477547 -1897.201925 -1908.463829 -1750.720617
119126  gdb_119127               COCC1(CN1)C(C)=O       2.33513    1.207400    0.955620   2.6508   76.67 -0.2368 -0.0117  0.2251  1333.5950  0.168228 -440.264944 -440.254687 -440.253743 -440.301114  35.997 -1862.628690 -1873.967150 -1885.229054 -1728.821180
119127  gdb_119128               COCC1(CN1)C(N)=O       2.51941    1.244190    0.924880   5.1682   73.38 -0.2361  0.0277  0.2638  1294.0103  0.158744 -456.336107 -456.326489 -456.325545 -456.370964  34.962 -1758.679941 -1769.530199 -1780.199107 -1630.425887
119128  gdb_119129               COCC1(CO1)C(C)=O       2.29293    1.244270    0.981770   1.8099   72.92 -0.2452 -0.0206  0.2246  1299.4444  0.155156 -460.145253 -460.135030 -460.134086 -460.181302  35.419 -1799.792448 -1810.263691 -1820.932599 -1672.646575
119129  gdb_119130               COCC1(CO1)C(N)=O       2.55835    1.249560    0.920330   4.6545   69.84 -0.2425  0.0132  0.2557  1280.9608  0.145990 -476.217399 -476.207897 -476.206952 -476.252273  34.164 -1696.460541 -1706.495038 -1716.570322 -1574.954719
119130  gdb_119131               C1CC1(CCO)C(=O)N       2.41442    1.128090    0.874280   2.7030   75.62 -0.2452  0.0292  0.2743  1360.4818  0.170207 -440.303347 -440.293425 -440.292481 -440.338436  36.734 -1886.726918 -1898.275593 -1909.537497 -1752.241071
119131  gdb_119132               NC(=O)C1(CCO)CN1       2.31021    1.378470    0.973250   4.1059   72.30 -0.2452  0.0222  0.2673  1228.1865  0.160314 -456.351038 -456.341859 -456.340914 -456.385282  34.525 -1768.049278 -1779.175013 -1789.843293 -1639.410561
119132  gdb_119133               NC(=O)C1(CCO)CO1       2.39363    1.150630    0.919870   2.6976   68.21 -0.2487  0.0137  0.2624  1303.8766  0.145920 -476.229507 -476.219695 -476.218751 -476.264836  35.170 -1704.058420 -1713.898389 -1723.974301 -1582.838114
119133  gdb_119134       [NH3+]CCC1(CC1)C([O-])=O       2.26962    1.420860    0.985060   6.6996   75.47 -0.2389  0.0368  0.2757  1237.2153  0.171840 -440.312382 -440.303372 -440.302427 -440.346428  34.190 -1892.396462 -1904.517425 -1915.778702 -1757.256123
119134  gdb_119135       [NH3+]CCC1(CN1)C([O-])=O       2.25593    1.451550    1.000090   7.6911   71.95 -0.2368  0.0274  0.2642  1208.7128  0.160368 -456.347043 -456.338121 -456.337177 -456.381084  33.415 -1765.542380 -1776.829384 -1787.498292 -1636.776278
119135  gdb_119136       [NH3+]CCC1(CO1)C([O-])=O       2.26863    1.487280    1.027810   6.4793   68.29 -0.2407  0.0140  0.2547  1173.9656  0.147622 -476.231674 -476.222849 -476.221905 -476.265725  32.625 -1705.418232 -1715.877552 -1725.953464 -1583.395970
119136  gdb_119137                CC(C)C1(CC1)CCO       2.25305    0.985890    0.859110   1.4281   88.50 -0.2596  0.0803  0.3399  1532.0606  0.227149 -389.477552 -389.466541 -389.465597 -389.513897  41.080 -2280.636907 -2295.946244 -2310.173128 -2114.075938
119137  gdb_119138                CC(C)C1(CCO)CO1       2.88888    0.925160    0.795170   1.3781   81.17 -0.2557  0.0750  0.3307  1540.0333  0.203603 -425.404614 -425.393920 -425.392976 -425.440878  39.277 -2098.534423 -2112.264947 -2125.305840 -1945.037564
119138  gdb_119139                CC(O)C1(CCO)CC1       2.33040    1.026500    0.846840   0.6922   81.52 -0.2630  0.0692  0.3322  1469.4934  0.203600 -425.406514 -425.395772 -425.394828 -425.442452  39.888 -2099.726690 -2113.427094 -2126.467986 -1946.025263
119139  gdb_119140                CC(O)C1(CCO)CN1       2.35439    1.000490    0.861120   2.8765   77.88 -0.2424  0.0658  0.3082  1461.0646  0.192786 -441.447469 -441.436934 -441.435990 -441.483286  38.846 -1976.822150 -1989.763268 -2002.211164 -1829.422168
119140  gdb_119141                CC(O)C1(CCO)CO1       2.59148    1.059690    0.852340   1.1647   74.19 -0.2616  0.0745  0.3361  1401.3401  0.180181 -461.333795 -461.323529 -461.322584 -461.369354  37.733 -1917.761630 -1929.982996 -1941.837268 -1776.937316
119141  gdb_119142                CCCC1(CC1)C(C)C       2.13246    0.994970    0.864340   0.1074   95.83 -0.2607  0.0860  0.3467  1597.1908  0.250654 -353.557799 -353.546563 -353.545618 -353.594102  42.372 -2467.325855 -2484.271735 -2499.683984 -2287.623593
119142  gdb_119143                CCCC1(CC1)C(C)O       2.29783    1.028730    0.846730   1.3744   88.75 -0.2617  0.0702  0.3319  1533.7558  0.227037 -389.486434 -389.475490 -389.474546 -389.522463  41.151 -2286.210442 -2301.561822 -2315.788707 -2119.451181
119143  gdb_119144                CCCC1(CN1)C(C)O       2.21110    1.007420    0.868390   2.3011   85.19 -0.2375  0.0747  0.3121  1524.4878  0.215816 -405.526894 -405.515944 -405.515000 -405.563074  40.351 -2162.995285 -2177.453720 -2191.087608 -2002.708151
119144  gdb_119145                CCCC1(CO1)C(C)C       2.84151    0.929620    0.804560   1.6203   88.71 -0.2567  0.0855  0.3422  1599.4187  0.226750 -389.484931 -389.473942 -389.472998 -389.521515  40.611 -2285.267296 -2300.590439 -2314.817323 -2118.856302
119145  gdb_119146                CCCC1(CO1)C(C)O       2.92204    0.946030    0.813070   1.7919   81.56 -0.2590  0.0849  0.3439  1540.8921  0.203507 -425.413425 -425.402840 -425.401896 -425.449378  39.165 -2104.063405 -2117.862328 -2130.903220 -1950.371391
119146  gdb_119147                CCOC1(CC1)C(C)C       2.57654    1.044900    0.858820   0.8259   89.48 -0.2270  0.0865  0.3135  1517.4736  0.226121 -389.475311 -389.464292 -389.463348 -389.511679  41.068 -2279.230660 -2294.534977 -2308.761861 -2112.684124
119147  gdb_119148                CCOC1(CC1)C(C)O       2.41138    1.104890    0.907540   0.5348   82.21 -0.2409  0.0706  0.3115  1426.4725  0.202626 -425.407512 -425.396709 -425.395764 -425.443596  39.874 -2100.352944 -2114.015070 -2127.055335 -1946.743134
119148  gdb_119149                CC(C)C1(CC1)COC       2.18435    1.086670    0.924210   0.8864   89.64 -0.2507  0.0806  0.3313  1480.7710  0.226937 -389.472592 -389.461709 -389.460765 -389.508523  40.447 -2277.524463 -2292.914121 -2307.141005 -2110.703705
119149  gdb_119150                COCC1(CC1)C(C)O       1.90373    1.327460    1.032520   2.8384   82.60 -0.2465  0.0705  0.3170  1334.9186  0.203813 -425.404998 -425.394477 -425.393532 -425.440530  38.960 -2098.775387 -2112.614470 -2125.654735 -1944.819191
119150  gdb_119151                COCC1(CN1)C(C)C       2.34888    1.039250    0.922290   2.3586   86.00 -0.2341  0.0824  0.3165  1469.5823  0.215818 -405.518463 -405.507597 -405.506653 -405.554520  39.594 -2157.704757 -2172.215902 -2185.849790 -1997.340439
119151  gdb_119152                COCC1(CN1)C(C)O       3.02443    0.985820    0.859240   2.2213   78.85 -0.2452  0.0795  0.3248  1454.9425  0.192954 -441.447221 -441.436900 -441.435955 -441.482757  37.825 -1976.666528 -1989.741933 -2002.189201 -1829.090216
119152  gdb_119153                COCC1(CO1)C(C)C       1.95517    1.244150    0.980360   1.4572   82.21 -0.2572  0.0683  0.3255  1382.2471  0.202624 -425.399299 -425.388409 -425.387465 -425.436085  39.006 -2095.199213 -2108.806745 -2121.847637 -1942.029913
119153  gdb_119154                COCC1(CO1)C(C)O       1.94515    1.329500    1.032520   2.6849   75.17 -0.2508  0.0584  0.3092  1296.0014  0.179721 -461.327740 -461.317391 -461.316446 -461.363345  37.390 -1913.962063 -1926.131345 -1937.985618 -1773.166614
119154  gdb_119155                CCCC1(CC1)C2CC2       2.24828    1.069180    0.833640   0.1403   93.03 -0.2423  0.0908  0.3331  1539.4289  0.228629 -352.332284 -352.322183 -352.321239 -352.367725  38.600 -2326.155783 -2342.036780 -2356.263665 -2159.283569
119155  gdb_119156                CCCC1(CC1)C1OC1       2.89258    0.952910    0.796000   1.6492   85.91 -0.2586  0.0883  0.3469  1543.2539  0.204505 -388.257037 -388.247025 -388.246081 -388.293342  36.870 -2142.604380 -2156.763493 -2169.804385 -1989.389273
119156  gdb_119157                CCCC1(CC1)N2CC2       3.09898    0.950560    0.814510   0.9360   89.83 -0.2180  0.0897  0.3077  1541.2811  0.216294 -368.368008 -368.357977 -368.357032 -368.403751  37.838 -2199.968743 -2215.004486 -2228.637747 -2039.663411
119157  gdb_119158                CCCC1(CN1)C1CN1       2.32180    1.078390    0.840750   2.9716   85.82 -0.2358  0.0687  0.3044  1484.7901  0.206369 -384.415490 -384.405772 -384.404827 -384.450415  36.612 -2081.159954 -2095.502927 -2108.543192 -1926.718694
119158  gdb_119159                CCCC1(CN1)C1CO1       3.02422    0.960050    0.805930   2.4598   82.43 -0.2403  0.0725  0.3128  1510.2624  0.193500 -404.300751 -404.291021 -404.290076 -404.336036  35.843 -2021.431137 -2034.878028 -2047.325296 -1873.953345
119159  gdb_119160                CCCC1(CO1)C1CC1       3.25926    0.909380    0.790480   1.7341   85.60 -0.2553  0.0895  0.3448  1565.8984  0.204601 -388.261873 -388.251943 -388.250999 -388.297605  36.908 -2145.639014 -2159.849582 -2172.890475 -1992.064344
119160  gdb_119161                CCCC1(CO1)C1CN1       3.33517    0.934510    0.812740   2.1454   81.90 -0.2428  0.0845  0.3273  1509.8020  0.193630 -404.304885 -404.295185 -404.294240 -404.339970  35.814 -2024.025259 -2037.490975 -2049.938244 -1876.421965
119161  gdb_119162                CCCC1(CO1)C1CO1       3.12280    0.969870    0.818850   2.5412   78.65 -0.2564  0.0853  0.3418  1480.3336  0.180627 -424.184834 -424.175186 -424.174242 -424.220009  35.136 -1960.963115 -1973.572908 -1985.427808 -1820.153860
119162  gdb_119163                CCOC1(CC1)C2CC2       2.10565    1.296630    0.936470   1.0164   86.66 -0.2240  0.0867  0.3107  1383.9532  0.204114 -388.253417 -388.243492 -388.242548 -388.288849  37.268 -2140.332798 -2154.546504 -2167.587396 -1986.569875
119163  gdb_119164                CCOC1(CC1)C1CN1       2.30266    1.259370    0.930570   1.3608   82.65 -0.2413  0.0886  0.3299  1359.5384  0.193277 -404.296725 -404.286972 -404.286028 -404.332223  36.081 -2018.904786 -2032.337244 -2044.785140 -1871.560653
119164  gdb_119165                CCOC1(CC1)C1CO1       3.14539    1.007310    0.853390   1.6420   79.21 -0.2347  0.0839  0.3186  1432.6012  0.180126 -424.175872 -424.166152 -424.165208 -424.211422  35.512 -1955.339379 -1967.903992 -1979.758892 -1814.765441
119165  gdb_119166                COCC1(CC1)C2CC2       2.47312    1.100410    0.876400   1.0619   86.93 -0.2411  0.0864  0.3275  1443.5152  0.204740 -388.248327 -388.238379 -388.237435 -388.284369  36.827 -2137.138777 -2151.338050 -2164.378942 -1983.758634
119166  gdb_119167                COCC1(CC1)C1CO1       3.49795    0.949240    0.833080   2.6181   79.50 -0.2555  0.0829  0.3383  1447.3548  0.180828 -424.174999 -424.165358 -424.164414 -424.210048  34.988 -1954.791564 -1967.405750 -1979.260650 -1813.903243
119167  gdb_119168                COCC1(CC1)N2CC2       3.36818    0.997210    0.864470   0.8466   83.45 -0.2210  0.0883  0.3093  1433.0647  0.192721 -404.283940 -404.274250 -404.273306 -404.318791  35.953 -2010.882083 -2024.354074 -2036.801970 -1863.131952
119168  gdb_119169                COCC1(CN1)C1CC1       3.38681    0.976710    0.848220   2.3935   83.03 -0.2357  0.0810  0.3167  1454.6765  0.193814 -404.297258 -404.287537 -404.286593 -404.332434  35.715 -2019.239248 -2032.691786 -2045.139682 -1871.693057
119169  gdb_119170                COCC1(CN1)C1CN1       2.59154    1.107600    0.882300   3.4875   79.48 -0.2362  0.0693  0.3054  1389.5308  0.182657 -420.331546 -420.321996 -420.321052 -420.366572  34.799 -1892.151106 -1904.821767 -1916.676667 -1750.888162
119170  gdb_119171                COCC1(CN1)C1CO1       3.24510    1.016680    0.860930   2.3549   75.96 -0.2410  0.0765  0.3175  1395.5724  0.169921 -440.217774 -440.208305 -440.207361 -440.252762  33.962 -1833.029090 -1844.862027 -1856.123931 -1698.479865
119171  gdb_119172                COCC1(CO1)C1CC1       2.63030    1.102820    0.892640   1.4645   79.26 -0.2594  0.0791  0.3385  1396.1236  0.180780 -424.177924 -424.168267 -424.167323 -424.213155  35.081 -1956.627028 -1969.231174 -1981.086074 -1815.852914
119172  gdb_119173                COCC1(CO1)C1CN1       2.70246    1.098810    0.896440   2.0411   75.59 -0.2430  0.0726  0.3156  1371.2309  0.169763 -440.217225 -440.207727 -440.206783 -440.252342  34.043 -1832.684588 -1844.499327 -1855.761231 -1698.216312
119173  gdb_119174                COCC1(CO1)C1CO1       2.57157    1.160560    0.907310   2.1217   72.19 -0.2587  0.0727  0.3315  1336.0496  0.156793 -460.097169 -460.087726 -460.086782 -460.132357  33.360 -1769.619306 -1780.580005 -1791.248913 -1641.933147
119174  gdb_119175                C1CC1C2(CC2)CCO       2.27157    1.074870    0.837130   1.3078   85.84 -0.2444  0.0784  0.3228  1473.8796  0.205221 -388.251986 -388.242112 -388.241167 -388.287169  37.332 -2139.434832 -2153.680541 -2166.720806 -1985.515660
119175  gdb_119176                OCCC1(CC1)C1OC1       2.28660    1.102810    0.848010   2.1933   78.76 -0.2615  0.0769  0.3384  1417.0969  0.181482 -424.177494 -424.167944 -424.166999 -424.212222  35.473 -1956.357199 -1969.028488 -1980.882761 -1815.267448
119176  gdb_119177                C1CC1(CCO)N2CC2       3.13795    0.952090    0.813520   1.9879   82.60 -0.2198  0.0787  0.2986  1475.7356  0.192849 -404.287109 -404.277265 -404.276321 -404.322905  36.593 -2012.870659 -2026.246014 -2038.693910 -1865.713524
119177  gdb_119178                OCCC1(CN1)C1CN1       2.33799    1.086250    0.845140   3.2760   78.74 -0.2371  0.0657  0.3029  1418.8031  0.182983 -420.334804 -420.325335 -420.324391 -420.369477  35.312 -1894.195530 -1906.917020 -1918.771920 -1752.711076
119178  gdb_119179                OCCC1(CN1)C1CO1       3.11035    0.946960    0.799420   2.8312   74.98 -0.2450  0.0672  0.3122  1452.7214  0.170097 -440.219694 -440.210217 -440.209273 -440.254725  34.565 -1834.233907 -1846.061825 -1857.323729 -1699.711665
119179  gdb_119180                OCCC1(CO1)C1CC1       3.33545    0.923300    0.801680   1.3461   78.09 -0.2571  0.0751  0.3322  1479.6775  0.181315 -424.184954 -424.175333 -424.174388 -424.219974  35.596 -1961.038416 -1973.665152 -1985.519425 -1820.131898
119180  gdb_119181                OCCC1(CO1)C1CN1       3.38336    0.935420    0.812050   2.9645   74.64 -0.2441  0.0742  0.3183  1443.9453  0.170117 -440.224051 -440.214524 -440.213580 -440.259124  34.590 -1836.967964 -1848.764506 -1860.026410 -1702.472078
119181  gdb_119182                OCCC1(CO1)C1CO1       3.44158    0.912690    0.792360   2.3886   71.15 -0.2571  0.0749  0.3321  1447.7014  0.157092 -460.103891 -460.094368 -460.093424 -460.139322  33.944 -1773.837421 -1784.747920 -1795.416828 -1646.303747
119182  gdb_119183                 CC1CC1(CCO)C#C       1.88701    1.181860    0.838830   0.9765   86.07 -0.2379  0.0537  0.2916  1455.3455  0.179560 -387.042467 -387.031864 -387.030920 -387.078181  38.795 -2008.302394 -2020.313544 -2032.168444 -1868.087390
119183  gdb_119184                 CC1CC1(CCO)C#N       1.92238    1.164460    0.838860   3.4629   80.46 -0.2673  0.0334  0.3007  1434.9223  0.169535 -403.151559 -403.141372 -403.140428 -403.187089  36.552 -1928.154434 -1939.537448 -1950.799352 -1794.201343
119184  gdb_119185                 CC1NC1(CCO)C#C       1.90608    1.200870    0.839900   1.4949   82.88 -0.2378  0.0361  0.2739  1432.3097  0.168286 -403.086550 -403.076099 -403.075155 -403.122186  37.907 -1887.360702 -1898.578053 -1909.839957 -1753.474127
119185  gdb_119186                 CC1NC1(CCO)C#N       1.94305    1.193560    0.843090   2.3710   77.52 -0.2685  0.0157  0.2842  1407.6413  0.157998 -419.193463 -419.183368 -419.182424 -419.228984  35.771 -1805.845400 -1816.396964 -1827.065872 -1678.264035
119186  gdb_119187                 CC1OC1(CCO)C#C       1.90837    1.225110    0.844260   0.7123   78.89 -0.2582  0.0253  0.2835  1409.3915  0.155232 -422.968220 -422.957809 -422.956865 -423.004004  37.243 -1825.378500 -1835.732399 -1846.401307 -1698.322361
119187  gdb_119188                 CC1OC1(CCO)C#N       1.94365    1.218050    0.847170   3.1101   73.62 -0.2773  0.0042  0.2816  1385.0905  0.144911 -439.073805 -439.063744 -439.062800 -439.109430  35.170 -1743.029867 -1752.714213 -1762.790125 -1622.251327
119188  gdb_119189                 CCCC1(CC1C)C#C       1.87686    1.172190    0.836250   0.8185   93.37 -0.2355  0.0573  0.2928  1520.0674  0.203019 -351.122308 -351.111514 -351.110570 -351.158158  40.032 -2194.736573 -2208.405601 -2221.446493 -2041.491972
119189  gdb_119190                 CCCC1(CC1C)C#N       1.91238    1.167000    0.839840   4.2251   87.79 -0.2756  0.0390  0.3146  1494.3458  0.192927 -367.231510 -367.221085 -367.220141 -367.267252  37.805 -2114.657639 -2127.669038 -2140.116934 -1967.722642
119190  gdb_119191                 CCCC1(CC1O)C#C       1.87261    1.205650    0.848160   1.6761   85.94 -0.2397  0.0498  0.2895  1456.9096  0.179359 -387.044760 -387.034281 -387.033336 -387.080214  38.801 -2009.741272 -2021.830233 -2033.684505 -1869.363116
119191  gdb_119192                 CCCC1(CC1O)C#N       1.90571    1.200770    0.852150   4.5055   80.52 -0.2782  0.0319  0.3100  1431.1152  0.169217 -403.153181 -403.143063 -403.142119 -403.188552  36.586 -1929.172254 -1940.598565 -1951.860469 -1795.119389
119192  gdb_119193                 CCCC1(CN1C)C#C       1.86459    1.286440    0.893920   1.4805   89.90 -0.2285  0.0449  0.2734  1425.5541  0.191132 -367.151149 -367.140609 -367.139665 -367.186586  39.033 -2064.230389 -2077.169624 -2089.617520 -1917.104001
119193  gdb_119194                 CCCC1(CN1C)C#N       1.89409    1.281320    0.898510   4.7803   84.34 -0.2512  0.0255  0.2767  1400.0539  0.180874 -383.259076 -383.248863 -383.247919 -383.294442  36.934 -1983.351381 -1995.606632 -2007.461532 -1842.557814
119194  gdb_119195                 CCCC1(NC1C)C#C       1.89608    1.192590    0.837090   1.0052   90.17 -0.2352  0.0394  0.2746  1496.5531  0.191719 -367.166698 -367.156043 -367.155098 -367.202497  39.152 -2073.987526 -2086.854598 -2099.301867 -1927.088297
119195  gdb_119196                 CCCC1(NC1C)C#N       1.93360    1.184650    0.840320   3.0706   84.75 -0.2657  0.0192  0.2848  1471.9783  0.181487 -383.273953 -383.263660 -383.262716 -383.309623  37.006 -1992.686832 -2004.891883 -2016.746783 -1852.084028
119196  gdb_119197                 CCCC1(OC1C)C#C       1.89788    1.216420    0.841180   1.6851   86.18 -0.2566  0.0288  0.2854  1473.4245  0.178669 -387.048371 -387.037764 -387.036820 -387.084265  38.494 -2012.007207 -2024.015847 -2035.870747 -1871.905155
119197  gdb_119198                 CCCC1(OC1C)C#N       1.93361    1.208830    0.844240   4.1169   80.85 -0.2927  0.0081  0.3008  1449.0810  0.168395 -403.154344 -403.144088 -403.143144 -403.190081  36.415 -1929.902047 -1941.241762 -1952.503666 -1796.078850
119198  gdb_119199                 CCNC1(CC1C)C#N       1.84919    1.274680    0.880680   4.9076   84.78 -0.2328  0.0332  0.2660  1425.2347  0.181151 -383.266697 -383.256379 -383.255435 -383.302366  37.453 -1988.133627 -2000.322989 -2012.177890 -1847.530196
119199  gdb_119200                 CCNC1(CC1N)C#N       1.85555    1.304760    0.892190   5.1092   81.52 -0.2241  0.0324  0.2565  1385.7815  0.170809 -399.314216 -399.304260 -399.303316 -399.349272  36.546 -1869.348056 -1880.875396 -1892.137300 -1734.737335
119200  gdb_119201                 CCNC1(CC1O)C#N       1.86131    1.304810    0.891070   3.8044   77.74 -0.2330  0.0250  0.2580  1365.6866  0.157962 -419.191041 -419.181230 -419.180286 -419.226060  35.767 -1804.325573 -1815.055350 -1825.724258 -1676.429199
119201  gdb_119202                 CCOC1(CC1C)C#C       1.82113    1.372280    0.917040   0.8323   86.91 -0.2375  0.0410  0.2785  1388.9128  0.178649 -387.041364 -387.030818 -387.029874 -387.077050  38.539 -2007.610251 -2019.657169 -2031.512069 -1867.377678
119202  gdb_119203                 CCOC1(CC1C)C#N       1.84771    1.365870    0.920610   3.7668   81.45 -0.2692  0.0221  0.2914  1364.1797  0.168462 -403.148605 -403.138419 -403.137475 -403.184143  36.403 -1926.300773 -1937.684414 -1948.946318 -1792.352702
119203  gdb_119204                 CCOC1(CC1N)C#N       1.86577    1.381950    0.931230   4.5460   77.66 -0.2413  0.0168  0.2580  1327.8924  0.157532 -419.189123 -419.179051 -419.178107 -419.224523  36.032 -1803.122011 -1813.688008 -1824.356916 -1675.464718
119204  gdb_119205                 CCOC1(CC1O)C#C       1.83670    1.406940    0.931550   2.2712   79.38 -0.2402  0.0283  0.2685  1326.2840  0.155286 -422.963374 -422.953298 -422.952354 -422.998498  37.071 -1822.337592 -1832.901706 -1843.570614 -1694.867296
119205  gdb_119206                 CCOC1(CC1O)C#N       1.85944    1.400530    0.934590   3.6098   74.10 -0.2664  0.0081  0.2745  1302.4300  0.144936 -439.069252 -439.059490 -439.058545 -439.104322  35.019 -1740.172818 -1750.044790 -1760.120074 -1619.046011
119206  gdb_119207                 CN1CC1(CCO)C#C       1.88084    1.292730    0.897540   0.8969   82.72 -0.2309  0.0413  0.2722  1363.6042  0.167684 -403.071114 -403.060773 -403.059829 -403.106421  37.784 -1877.674473 -1888.960850 -1900.222754 -1743.581447
119207  gdb_119208                 CN1CC1(CCO)C#N       1.91095    1.287860    0.902410   3.9574   77.22 -0.2538  0.0215  0.2753  1337.9482  0.157399 -419.178714 -419.168701 -419.167757 -419.213926  35.688 -1796.590270 -1807.193290 -1817.862198 -1668.815005
119208  gdb_119209                 CNCC1(NC1C)C#N       2.00228    1.218370    0.862160   2.9278   81.85 -0.2290  0.0160  0.2450  1421.4682  0.170230 -399.306609 -399.296416 -399.295471 -399.342183  36.187 -1864.574595 -1875.953216 -1887.214492 -1730.288924
119209  gdb_119210                 CNCC1(OC1C)C#N       2.01120    1.237990    0.864470   4.1326   77.91 -0.2342  0.0046  0.2387  1400.7729  0.157105 -419.186516 -419.176351 -419.175407 -419.222222  35.602 -1801.486095 -1811.993733 -1822.662641 -1674.020820
119210  gdb_119211                 COCC1(CC1C)C#C       2.13131    1.224420    0.904250   1.1032   87.25 -0.2361  0.0518  0.2878  1385.8871  0.179346 -387.034694 -387.024194 -387.023249 -387.070128  38.239 -2003.424766 -2015.500550 -2027.354822 -1863.034060
119211  gdb_119212                 COCC1(CC1C)C#N       2.14456    1.226600    0.907870   4.1734   81.58 -0.2686  0.0328  0.3014  1357.8321  0.169259 -403.143217 -403.133105 -403.132161 -403.178482  36.010 -1922.919754 -1934.349831 -1945.611735 -1788.800373
119212  gdb_119213                 COCC1(CC1O)C#C       2.33115    1.216990    0.922950   2.5427   79.93 -0.2247  0.0457  0.2703  1320.5074  0.156343 -422.960250 -422.950361 -422.949417 -422.994911  36.481 -1820.377254 -1831.058712 -1841.727620 -1692.616421
119213  gdb_119214                 COCC1(CC1O)C#N       2.35024    1.218980    0.926830   4.6154   74.42 -0.2510  0.0261  0.2771  1292.1729  0.146218 -439.067815 -439.058310 -439.057366 -439.102306  34.256 -1739.271088 -1749.304329 -1759.380241 -1617.780953
119214  gdb_119215                 COCC1(CN1C)C#C       1.89272    1.420880    0.958310   2.3895   83.60 -0.2312  0.0443  0.2755  1319.5351  0.167266 -403.062879 -403.052564 -403.051620 -403.098247  37.208 -1872.506936 -1883.809628 -1895.071532 -1738.452189
119215  gdb_119216                 COCC1(CN1C)C#N       1.91611    1.561300    1.042400   3.8425   77.47 -0.2537  0.0178  0.2715  1217.6494  0.157305 -419.168710 -419.158740 -419.157796 -419.204107  35.104 -1790.312670 -1800.942672 -1811.611580 -1662.653494
119216  gdb_119217                 COCC1(NC1C)C#C       1.97793    1.257440    0.877420   1.4432   83.79 -0.2372  0.0400  0.2772  1407.4552  0.167694 -403.076120 -403.065651 -403.064707 -403.111902  37.414 -1880.815783 -1892.021839 -1903.283743 -1747.020824
119217  gdb_119218                 COCC1(NC1C)C#N       2.03527    1.245750    0.882830   3.8698   78.43 -0.2673  0.0195  0.2867  1381.3594  0.157532 -419.183081 -419.173003 -419.172058 -419.218635  35.254 -1799.330602 -1809.892833 -1820.561114 -1671.769945
119218  gdb_119219                 COCC1(OC1C)C#C       1.99619    1.274160    0.879610   2.6617   79.83 -0.2557  0.0283  0.2840  1387.1086  0.154667 -422.956720 -422.946307 -422.945363 -422.992586  36.740 -1818.162147 -1828.514790 -1839.183698 -1691.157463
119219  gdb_119220                 COCC1(OC1C)C#N       2.05736    1.261620    0.884920   5.0945   74.55 -0.2735  0.0072  0.2808  1361.1865  0.144423 -439.062385 -439.052334 -439.051389 -439.098038  34.668 -1735.863714 -1745.554335 -1755.629620 -1615.102744
119220  gdb_119221                 NC1CC1(CCO)C#N       1.93339    1.186110    0.847330   4.2811   77.06 -0.2421  0.0354  0.2775  1397.7707  0.158175 -419.191548 -419.181216 -419.180272 -419.227626  36.378 -1804.643720 -1815.046565 -1825.715473 -1677.411878
119221  gdb_119222                 OCCC1(CC1O)C#C       1.88754    1.212870    0.850560   2.3522   78.65 -0.2420  0.0472  0.2892  1393.2541  0.155832 -422.964590 -422.954277 -422.953333 -422.999977  37.587 -1823.100643 -1833.516037 -1844.184945 -1695.795382
119222  gdb_119223                 OCCC1(CC1O)C#N       1.91900    1.197160    0.851020   3.6765   73.23 -0.2682  0.0268  0.2950  1372.0336  0.145840 -439.073090 -439.063216 -439.062272 -439.108257  35.316 -1742.581198 -1752.382888 -1762.458800 -1621.515259
119223  gdb_119224                 CC1CC1(CCO)C=O       2.03668    1.098950    0.815360   2.2387   80.64 -0.2477 -0.0215  0.2263  1469.3685  0.179837 -424.224846 -424.214427 -424.213482 -424.260608  37.338 -1986.071005 -1998.196989 -2010.051262 -1845.630098
119224  gdb_119225                 CC1NC1(CCO)C=O       2.05149    1.120520    0.818790   2.5328   77.12 -0.2539 -0.0369  0.2169  1443.5721  0.168837 -440.270250 -440.260038 -440.259094 -440.305946  36.332 -1865.958252 -1877.324950 -1888.586854 -1731.853304
119225  gdb_119226                 CC1OC1(CCO)C=O       1.92801    1.211840    0.864200   2.6109   73.36 -0.2585 -0.0395  0.2190  1386.0701  0.155784 -460.150816 -460.140642 -460.139698 -460.186690  35.809 -1803.283281 -1813.785272 -1824.454180 -1676.027593
119226  gdb_119227                 CCCC1(CC1C)C=O       1.94116    1.158380    0.860320   3.0017   87.95 -0.2453 -0.0131  0.2322  1489.6033  0.203501 -388.305614 -388.295033 -388.294089 -388.341461  38.532 -2173.086885 -2186.888945 -2199.929837 -2019.584378
119227  gdb_119228                 CCCC1(CC1O)C=O       2.05938    1.108840    0.824100   2.5237   80.36 -0.2490 -0.0229  0.2261  1475.5066  0.179370 -424.227336 -424.216856 -424.215912 -424.263234  37.529 -1987.633502 -1999.721208 -2011.576108 -1847.277937
119228  gdb_119229                 CCCC1(CN1C)C=O       1.87589    1.315490    0.895880   2.9467   84.09 -0.2367 -0.0217  0.2150  1404.0763  0.191577 -404.335137 -404.324728 -404.323784 -404.370670  37.710 -2043.008662 -2056.029473 -2068.477369 -1895.686491
119229  gdb_119230                 CCCC1(NC1C)C=O       1.93724    1.183400    0.860650   2.4038   85.21 -0.2539 -0.0275  0.2264  1467.3276  0.192073 -404.349126 -404.338696 -404.337752 -404.384961  37.637 -2051.786885 -2064.794519 -2077.242415 -1904.654222
119230  gdb_119231                 CCCC1(OC1C)C=O       1.91694    1.209500    0.864140   2.4979   80.69 -0.2526 -0.0337  0.2189  1446.0700  0.178993 -424.230620 -424.220146 -424.219202 -424.266751  37.166 -1989.694242 -2001.785713 -2013.640613 -1849.484886
119231  gdb_119232                 CCOC1(CC1C)C=O       1.89163    1.355080    0.941820   2.8196   81.68 -0.2389 -0.0186  0.2203  1359.8300  0.179195 -424.223801 -424.213478 -424.212534 -424.259431  37.098 -1985.415258 -1997.601483 -2009.456383 -1844.891520
119232  gdb_119233                 CCOC1(CC1O)C=O       1.88662    1.403980    0.959040   2.3169   74.32 -0.2443 -0.0262  0.2181  1295.1318  0.155702 -460.145376 -460.135499 -460.134554 -460.180508  35.658 -1799.869632 -1810.557993 -1821.226273 -1672.148333
119233  gdb_119234                 CN1CC1(CCO)C=O       1.89682    1.314710    0.895960   2.4221   76.78 -0.2413 -0.0272  0.2141  1345.9207  0.168400 -440.255649 -440.245551 -440.244607 -440.290847  36.368 -1856.795993 -1868.234228 -1879.496132 -1722.378546
119234  gdb_119235                 COCC1(CC1C)C=O       2.05356    1.178180    0.857300   3.5516   81.53 -0.2447 -0.0175  0.2273  1437.5744  0.179387 -424.217734 -424.207255 -424.206311 -424.253787  36.857 -1981.608161 -1993.696494 -2005.551394 -1841.349859
119235  gdb_119236                 COCC1(CC1O)C=O       2.08361    1.197240    0.870450   2.9954   74.09 -0.2490 -0.0222  0.2267  1376.0948  0.155573 -460.140246 -460.129945 -460.129001 -460.176357  35.731 -1796.650511 -1807.072808 -1817.741716 -1669.543543
119236  gdb_119237                 COCC1(CN1C)C=O       1.97384    1.553820    1.044030   2.0880   77.09 -0.2383 -0.0269  0.2114  1218.7793  0.167769 -440.245517 -440.235273 -440.234329 -440.281500  35.957 -1850.438072 -1861.784690 -1873.046594 -1716.513219
119237  gdb_119238                 COCC1(NC1C)C=O       1.94529    1.411470    1.008610   2.5732   76.47 -0.2517 -0.0341  0.2176  1264.1209  0.168604 -440.259859 -440.249730 -440.248785 -440.295230  35.837 -1859.437806 -1870.856588 -1882.117864 -1725.128918
119238  gdb_119239                 COCC1(OC1C)C=O       2.09396    1.235960    0.910650   3.0281   74.41 -0.2529 -0.0320  0.2209  1358.4460  0.155068 -460.138945 -460.128707 -460.127763 -460.174805  35.396 -1795.834122 -1806.295952 -1816.964860 -1668.569649
119239  gdb_119240                 OCCC1(CC1O)C=O       1.94355    1.194730    0.870990   3.6369   73.15 -0.2535 -0.0240  0.2294  1367.6261  0.156426 -460.147294 -460.137215 -460.136271 -460.182644  36.102 -1801.073194 -1811.634798 -1822.303706 -1673.488692
119240  gdb_119241                 CCCC1(CC1)NC=O       2.04171    1.148230    0.878150   3.4436   83.15 -0.2460  0.0297  0.2757  1447.1726  0.192990 -404.369482 -404.359250 -404.358306 -404.405395  37.255 -2064.560458 -2077.692339 -2090.140235 -1917.476741
119241  gdb_119242                 CCCC1(CC1)OC=O       1.97543    1.114190    0.799770   3.9492   79.97 -0.2707  0.0055  0.2762  1506.8478  0.180069 -424.242655 -424.232598 -424.231654 -424.278350  36.249 -1997.246313 -2009.599455 -2021.454355 -1856.763363
119242  gdb_119243                 CCCC1(CC1)CC=O       1.61508    1.281740    0.810230   2.5883   86.29 -0.2447 -0.0205  0.2242  1517.1344  0.203322 -388.295885 -388.285329 -388.284385 -388.332842  38.016 -2166.981850 -2180.799598 -2193.840490 -2014.175878
119243  gdb_119244                 CCCC1(CC=O)CN1       2.09327    1.009720    0.752100   3.3821   83.00 -0.2367 -0.0181  0.2186  1580.1005  0.192200 -404.336678 -404.326297 -404.325352 -404.373335  37.088 -2043.975653 -2057.014035 -2069.461304 -1897.358803
119244  gdb_119245                 CCCC1(CC=O)CO1       3.08751    0.823510    0.713910   2.7230   79.76 -0.2477 -0.0248  0.2229  1641.1280  0.179189 -424.220720 -424.210370 -424.209426 -424.257416  36.448 -1983.481903 -1995.651185 -2007.506085 -1843.627090
119245  gdb_119246                 CCOC1(CC1)CC=O       1.67158    1.417500    0.873690   2.7425   79.72 -0.2437 -0.0186  0.2251  1402.2028  0.179097 -424.216329 -424.206064 -424.205120 -424.252734  36.617 -1980.726511 -1992.949131 -2004.804031 -1840.689092
119246  gdb_119247                 COCC1(CC1)NC=O       2.19643    1.184190    0.914980   2.8865   76.86 -0.2444  0.0291  0.2735  1362.2986  0.169212 -440.283281 -440.273252 -440.272308 -440.319576  35.389 -1874.135322 -1885.616854 -1896.878758 -1740.406252
119247  gdb_119248                 COCC1(CC1)OC=N       1.77657    1.420030    0.895170   3.7581   78.58 -0.2532  0.0324  0.2856  1365.9253  0.168701 -440.252740 -440.242793 -440.241849 -440.288346  35.404 -1854.970570 -1866.503558 -1877.765462 -1720.809146
119248  gdb_119249                 COCC1(CC1)OC=O       1.76528    1.442410    0.898770   4.5797   73.79 -0.2653  0.0148  0.2801  1338.6850  0.156402 -460.156207 -460.146432 -460.145487 -460.191621  34.444 -1806.666182 -1817.418549 -1828.086829 -1679.121840
119249  gdb_119250                 COCC1(CC1)CC=O       1.68493    1.330870    0.841970   2.7587   80.17 -0.2437 -0.0199  0.2238  1436.0842  0.179423 -424.209794 -424.199464 -424.198519 -424.246486  36.255 -1976.625740 -1988.807572 -2000.661844 -1836.768416
119250  gdb_119251                 COCC1(CC=O)CN1       1.72568    1.497930    0.909560   4.0760   77.06 -0.2327 -0.0042  0.2285  1332.1693  0.168444 -440.252966 -440.242917 -440.241973 -440.289033  35.248 -1855.112387 -1866.581369 -1877.843273 -1721.240244
119251  gdb_119252                 COCC1(CC=O)CO1       1.74522    1.316670    0.844670   2.6631   72.86 -0.2494 -0.0258  0.2236  1397.3751  0.155388 -460.133165 -460.123018 -460.122073 -460.170012  34.657 -1792.207120 -1802.726053 -1813.394333 -1665.561998
119252  gdb_119253                 C1CC1(CCO)NC=O       2.03038    1.161930    0.879640   2.7756   75.72 -0.2498  0.0243  0.2741  1382.3618  0.169669 -440.289625 -440.279654 -440.278710 -440.325300  35.960 -1878.116239 -1889.634167 -1900.896071 -1743.998113
119253  gdb_119254                 OCCC1(CC1)OC=N       1.95565    1.139870    0.808590   2.1494   77.55 -0.2604  0.0217  0.2821  1457.4029  0.168823 -440.259660 -440.249608 -440.248663 -440.295485  36.007 -1859.312932 -1870.780032 -1882.041308 -1725.288932
119254  gdb_119255                 C1CC1(CCO)OC=O       2.00680    1.110890    0.800510   3.2471   72.71 -0.2717  0.0034  0.2751  1443.7947  0.156597 -460.162474 -460.152612 -460.151668 -460.198036  35.011 -1810.598781 -1821.296554 -1831.965462 -1683.147310
119255  gdb_119256                 C1CC1(CCO)CC=O       1.62090    1.305380    0.817710   2.4944   79.09 -0.2469 -0.0227  0.2243  1447.9172  0.179933 -424.215566 -424.205229 -424.204285 -424.252401  36.731 -1980.247722 -1992.425161 -2004.280061 -1840.480132
119256  gdb_119257                 OCCC1(CC=O)CN1       2.15387    0.997430    0.748760   4.5099   75.88 -0.2380 -0.0188  0.2192  1523.3669  0.168784 -440.255245 -440.245112 -440.244168 -440.291581  35.795 -1856.542480 -1867.958751 -1879.220655 -1722.839137
119257  gdb_119258                 OCCC1(CC=O)CO1       3.15618    0.818180    0.711810   2.1956   72.40 -0.2502 -0.0274  0.2227  1575.1748  0.155755 -460.140029 -460.129893 -460.128949 -460.176536  35.185 -1796.514341 -1807.040177 -1817.709085 -1669.655867
119258  gdb_119259                  CCCC1(CC1)OCC       1.86370    1.081780    0.773920   0.9157   89.94 -0.2431  0.0826  0.3257  1639.7414  0.226548 -389.482105 -389.471069 -389.470125 -389.518886  40.370 -2283.493956 -2298.787605 -2313.014489 -2117.206581
119259  gdb_119260                  CCCC1(CC1)CCC       1.74765    1.013700    0.722690   0.1388   96.52 -0.2599  0.0800  0.3399  1759.1902  0.250719 -353.560844 -353.549527 -353.548583 -353.598066  41.786 -2469.236620 -2486.131672 -2501.544548 -2290.111038
119260  gdb_119261                  CCCC1(CO1)CCC       1.80606    1.053540    0.747880   1.5775   89.51 -0.2574  0.0795  0.3369  1679.0125  0.226849 -389.484782 -389.473682 -389.472738 -389.521916  40.128 -2285.173797 -2300.427286 -2314.654170 -2119.107933
119261  gdb_119262                  CCCC1(CC1)CCO       1.76671    1.013880    0.723730   1.3356   89.27 -0.2604  0.0784  0.3387  1693.9570  0.227399 -389.480800 -389.469727 -389.468783 -389.517758  40.488 -2282.675057 -2297.945488 -2312.172372 -2116.498751
119262  gdb_119263                  CCCC1(CCO)CO1       2.53022    0.823820    0.678220   1.3276   82.05 -0.2563  0.0750  0.3312  1745.7201  0.203630 -425.406556 -425.395732 -425.394788 -425.443305  38.846 -2099.753046 -2113.401994 -2126.442886 -1946.560528
119263  gdb_119264                  CCCC1(CC1)COC       1.76288    1.100340    0.764090   0.9562   90.33 -0.2509  0.0799  0.3308  1647.8138  0.227019 -389.475155 -389.464089 -389.463145 -389.512248  39.941 -2279.132768 -2294.407592 -2308.634476 -2113.041176
119264  gdb_119265                  CCCC1(COC)CN1       1.77297    1.111890    0.767450   0.8327   86.61 -0.2401  0.0751  0.3152  1621.0929  0.215816 -405.516800 -405.505848 -405.504904 -405.554043  39.035 -2156.661209 -2171.118389 -2184.752277 -1997.041117
119265  gdb_119266                  CCCC1(COC)CO1       1.79708    1.109750    0.768200   1.4641   82.98 -0.2595  0.0749  0.3344  1603.6321  0.202972 -425.399854 -425.388939 -425.387995 -425.437501  38.341 -2095.547480 -2109.139325 -2122.180217 -1942.918466
119266  gdb_119267                  CCOC1(CC1)CCO       1.88976    1.078410    0.774320   0.5466   82.67 -0.2456  0.0808  0.3263  1576.6789  0.203131 -425.402294 -425.391457 -425.390512 -425.439011  39.116 -2097.078602 -2110.719393 -2123.759657 -1943.866005
119267  gdb_119268                  CCOC1(CC1)COC       2.87165    0.877970    0.741320   1.5472   83.89 -0.2473  0.0872  0.3345  1650.1597  0.202748 -425.393602 -425.382770 -425.381826 -425.430298  38.631 -2091.624294 -2105.268222 -2118.309114 -1938.398519
119268  gdb_119269                  COCC1(CC1)CCO       1.76520    1.103670    0.763170   1.9015   82.85 -0.2509  0.0751  0.3261  1585.0669  0.203753 -425.395633 -425.384826 -425.383882 -425.432494  38.648 -2092.898765 -2106.558381 -2119.599273 -1939.776529
119269  gdb_119270                  COCC1(CCO)CN1       4.02475    0.724850    0.655450   3.0265   79.39 -0.2391  0.0769  0.3161  1753.8141  0.192918 -441.438141 -441.427518 -441.426574 -441.474539  37.648 -1970.968746 -1983.854643 -1996.302539 -1823.933347
119270  gdb_119271                  COCC1(CCO)CO1       2.37837    0.916090    0.718140   2.3624   75.81 -0.2563  0.0791  0.3354  1622.7256  0.179702 -461.319089 -461.308496 -461.307551 -461.355775  37.055 -1908.533483 -1920.549653 -1932.403925 -1768.416371
119271  gdb_119272                  COCC1(CC1)COC       2.52944    0.923900    0.744740   1.3397   84.26 -0.2472  0.0872  0.3345  1634.3990  0.203285 -425.389336 -425.378529 -425.377584 -425.425962  38.155 -2088.947341 -2102.606956 -2115.647221 -1935.677640
119272  gdb_119273                  COCC1(CN1)COC       2.45287    1.019310    0.856760   1.6856   79.38 -0.2331  0.0816  0.3147  1475.7028  0.192526 -441.431670 -441.421061 -441.420117 -441.468144  37.177 -1966.908135 -1979.802818 -1992.250714 -1819.920427
119273  gdb_119274                  COCC1(CO1)COC       2.69617    0.950000    0.799830   3.4182   75.98 -0.2473  0.0759  0.3232  1526.1312  0.179203 -461.308074 -461.297535 -461.296591 -461.344732  36.552 -1901.621471 -1913.671527 -1925.526427 -1761.486789
119274  gdb_119275                  C1CC1(CCO)CCO       1.79159    1.010630    0.724020   0.5919   82.02 -0.2617  0.0776  0.3394  1630.1053  0.203991 -425.400875 -425.390023 -425.389078 -425.437638  39.222 -2096.188167 -2109.819545 -2122.859809 -1943.004435
119275  gdb_119276                C1C(N1)(CCO)CCO       2.63545    0.880710    0.782490   1.1742   78.47 -0.2315  0.0680  0.2995  1555.9469  0.193059 -441.443997 -441.433373 -441.432429 -441.480694  38.167 -1974.643439 -1987.528708 -1999.976605 -1827.795665
119276  gdb_119277                C1C(O1)(CCO)CCO       2.55729    0.829520    0.681730   1.1857   74.98 -0.2597  0.0747  0.3344  1669.8879  0.179987 -461.326092 -461.315392 -461.314448 -461.362948  37.640 -1912.927929 -1924.876955 -1936.731855 -1772.917493
119277  gdb_119278                 CCCC1(CCC1)C#C       2.03753    1.195720    0.887160   0.6028   92.03 -0.2524  0.0519  0.3043  1450.7305  0.204190 -351.120968 -351.110778 -351.109834 -351.156128  38.386 -2193.895711 -2207.943755 -2220.984647 -2040.218129
119278  gdb_119279                 CCCC1(CCC1)C#N       2.08259    1.188380    0.891770   4.0110   86.52 -0.2992  0.0332  0.3324  1425.7250  0.194051 -367.230362 -367.220511 -367.219567 -367.265450  36.225 -2113.937259 -2127.308848 -2139.756744 -1966.591871
119279  gdb_119280                 CCCC1(CCN1)C#N       2.12408    1.205320    0.903700   4.7163   83.03 -0.2454  0.0226  0.2680  1394.0363  0.182658 -383.268457 -383.258755 -383.257810 -383.303331  35.539 -1989.238043 -2001.813951 -2013.668223 -1848.135742
119280  gdb_119281                 CCCC1(CCO1)C#C       2.22640    1.181530    0.910020   1.6031   84.92 -0.2508  0.0278  0.2786  1398.4850  0.180086 -387.044017 -387.033953 -387.033008 -387.079587  36.710 -2009.275033 -2021.624410 -2033.478683 -1868.969668
119281  gdb_119282                 CCCC1(CCO1)C#N       2.29806    1.169230    0.914420   4.0828   79.64 -0.2745  0.0088  0.2833  1374.8788  0.169827 -403.150856 -403.141135 -403.140191 -403.186217  34.675 -1927.713296 -1939.388728 -1950.650632 -1793.654155
119282  gdb_119283                 CCCC1(COC1)C#C       2.11256    1.175930    0.879860   1.5291   84.44 -0.2514  0.0409  0.2923  1416.1283  0.180402 -387.038957 -387.028958 -387.028013 -387.074272  36.507 -2006.099837 -2018.490003 -2030.344275 -1865.634458
119283  gdb_119284                 CCCC1(COC1)C#N       2.16092    1.169020    0.884430   3.0064   79.22 -0.2689  0.0205  0.2894  1391.2998  0.170217 -403.146304 -403.136656 -403.135712 -403.181489  34.386 -1924.856875 -1936.578115 -1947.840019 -1790.687293
119284  gdb_119285                 CCNC1(CCC1)C#N       2.45109    1.133890    0.917870   4.3649   83.57 -0.2369  0.0295  0.2664  1386.9046  0.182506 -383.267857 -383.258158 -383.257214 -383.302743  35.676 -1988.861538 -2001.439328 -2013.294228 -1847.766766
119285  gdb_119286                 CCNC1(CNC1)C#N       2.10488    1.270830    0.930900   3.5469   80.27 -0.2367  0.0263  0.2630  1341.6591  0.171492 -399.304619 -399.295105 -399.294161 -399.339308  34.718 -1863.325852 -1875.130551 -1886.392455 -1728.484836
119286  gdb_119287                 CCNC1(COC1)C#N       2.19587    1.223160    0.918450   3.4055   76.38 -0.2495  0.0180  0.2674  1336.8931  0.158574 -419.182740 -419.173170 -419.172226 -419.218085  33.894 -1799.116621 -1809.997627 -1820.666535 -1671.424815
119287  gdb_119288                 CCOC1(CCC1)C#C       2.35939    1.201300    0.943270   0.8822   85.32 -0.2516  0.0372  0.2888  1361.9870  0.179962 -387.041861 -387.031921 -387.030977 -387.076908  36.861 -2007.922123 -2020.349312 -2032.204212 -1867.288571
119288  gdb_119289                 CCOC1(CCC1)C#N       2.40886    1.198300    0.950050   3.4412   80.09 -0.2737  0.0188  0.2925  1336.5660  0.169686 -403.149494 -403.139877 -403.138933 -403.184419  34.836 -1926.858628 -1938.599322 -1949.861226 -1792.525894
119289  gdb_119290                 CCOC1(CNC1)C#N       2.13237    1.311610    0.957780   2.4083   76.80 -0.2407  0.0176  0.2583  1301.3077  0.158338 -419.183523 -419.173976 -419.173032 -419.218572  34.048 -1799.607961 -1810.503400 -1821.172308 -1671.730412
119290  gdb_119291                 CCOC1(COC1)C#C       2.20645    1.263350    0.940550   2.0794   78.04 -0.2533  0.0263  0.2795  1318.6796  0.156116 -422.957184 -422.947393 -422.946449 -422.992645  35.012 -1818.453311 -1829.196265 -1839.865173 -1691.194486
119291  gdb_119292                 CCOC1(COC1)C#N       2.25506    1.256800    0.946250   2.8688   72.97 -0.2718  0.0066  0.2783  1293.9842  0.145710 -439.062755 -439.053269 -439.052325 -439.098106  33.059 -1736.095892 -1746.141056 -1756.216968 -1615.145415
119292  gdb_119293                 CNCC1(CCN1)C#N       2.16675    1.247590    0.932790   5.5405   80.34 -0.2348  0.0230  0.2578  1343.5102  0.171328 -399.301027 -399.291392 -399.290447 -399.335953  34.828 -1861.071840 -1872.800610 -1884.061887 -1726.379543
119293  gdb_119294                 CNCC1(CCO1)C#N       2.29617    1.237180    0.952740   4.8623   77.02 -0.2319  0.0089  0.2408  1314.2463  0.158812 -419.185149 -419.175605 -419.174661 -419.220274  33.742 -1800.628290 -1811.525612 -1822.194520 -1672.798432
119294  gdb_119295                 COCC1(CCC1)C#C       2.05117    1.308860    0.945850   1.3921   85.71 -0.2506  0.0533  0.3039  1348.5171  0.180342 -387.033491 -387.023531 -387.022587 -387.068561  36.585 -2002.669873 -2015.084511 -2026.939411 -1862.050754
119295  gdb_119296                 COCC1(CCC1)C#N       2.10286    1.299610    0.952140   4.6500   80.28 -0.2693  0.0343  0.3036  1322.5852  0.170175 -403.142652 -403.133025 -403.132081 -403.177674  34.446 -1922.565212 -1934.299630 -1945.561534 -1788.293346
119296  gdb_119297                 COCC1(CCN1)C#N       2.12637    1.335350    0.969020   5.4476   76.77 -0.2459  0.0232  0.2691  1287.2118  0.158901 -419.180990 -419.171539 -419.170595 -419.215797  33.660 -1798.018480 -1808.974160 -1819.643068 -1669.989074
119297  gdb_119298                 COCC1(CCO1)C#C       2.13065    1.443050    1.107100   1.8952   77.56 -0.2435  0.0246  0.2681  1194.5584  0.156407 -422.953479 -422.943699 -422.942755 -422.988816  34.919 -1816.128390 -1826.878247 -1837.547155 -1688.791754
119298  gdb_119299                 COCC1(CCO1)C#N       2.51307    1.289200    1.013650   3.2708   72.44 -0.2611  0.0019  0.2630  1226.4988  0.145981 -439.058977 -439.049359 -439.048415 -439.094719  33.020 -1733.725163 -1743.687496 -1753.763408 -1613.020042
119299  gdb_119300                 COCC1(CNC1)C#N       2.12722    1.308720    0.953890   3.6781   76.80 -0.2439  0.0292  0.2732  1297.4103  0.159153 -419.179911 -419.170465 -419.169521 -419.214725  33.496 -1797.341398 -1808.300215 -1818.969123 -1669.316385
119300  gdb_119301                 COCC1(COC1)C#C       2.11170    1.296480    0.939850   1.8381   78.12 -0.2523  0.0418  0.2941  1311.7783  0.156589 -422.950918 -422.941156 -422.940212 -422.986110  34.716 -1814.521340 -1825.282491 -1835.951399 -1687.093715
119301  gdb_119302                 COCC1(COC1)C#N       2.16718    1.287190    0.946070   3.7190   72.97 -0.2697  0.0211  0.2908  1285.9954  0.146413 -439.057943 -439.048538 -439.047593 -439.092981  32.603 -1733.076319 -1743.172311 -1753.247596 -1611.929431
119302  gdb_119303                 C#CC1(CCC1)CCO       2.05363    1.203010    0.889530   1.0448   84.73 -0.2541  0.0481  0.3022  1387.2959  0.180762 -387.040698 -387.030711 -387.029766 -387.075706  37.134 -2007.192331 -2019.590026 -2031.444298 -1866.534306
119303  gdb_119304               C1CC(C1)(CCO)C#N       2.09884    1.196210    0.894370   3.2104   79.29 -0.2732  0.0291  0.3023  1362.0641  0.170607 -403.149765 -403.140124 -403.139180 -403.184670  34.973 -1927.028683 -1938.754316 -1950.016220 -1792.683399
119304  gdb_119305                 OCCC1(CCN1)C#N       1.94447    1.516170    1.076140   4.0978   75.68 -0.2359  0.0261  0.2621  1195.4366  0.159758 -419.191967 -419.182733 -419.181789 -419.226165  33.928 -1804.906647 -1815.998496 -1826.667404 -1676.495088
119305  gdb_119306                 OCCC1(CCO1)C#C       2.24509    1.186120    0.912210   0.8511   77.56 -0.2536  0.0241  0.2777  1335.4299  0.156684 -422.963618 -422.953751 -422.952807 -422.999068  35.462 -1822.490704 -1833.185967 -1843.854875 -1695.224976
119306  gdb_119307                 OCCC1(CCO1)C#N       2.32204    1.172310    0.916390   3.1080   72.33 -0.2728  0.0048  0.2775  1312.0797  0.146369 -439.070086 -439.060556 -439.059612 -439.105354  33.435 -1740.696161 -1750.713714 -1760.789626 -1619.693600
119307  gdb_119308               C1C(CN1)(CCO)C#N       2.12759    1.199330    0.895000   2.4293   75.85 -0.2445  0.0238  0.2683  1338.0986  0.159501 -419.186925 -419.177450 -419.176506 -419.221660  34.038 -1801.742746 -1812.683366 -1823.352274 -1673.668159
119308  gdb_119309                 C#CC1(COC1)CCO       2.13650    1.178920    0.881550   2.2321   77.19 -0.2530  0.0370  0.2900  1353.1829  0.156968 -422.958320 -422.948527 -422.947583 -422.993500  35.242 -1819.166161 -1829.907860 -1840.576768 -1691.731006
119309  gdb_119310               C1C(CO1)(CCO)C#N       2.18586    1.172500    0.886340   2.3038   72.03 -0.2704  0.0163  0.2867  1328.1703  0.146731 -439.065344 -439.055893 -439.054949 -439.100411  33.133 -1737.720513 -1747.787640 -1757.863552 -1616.591823
119310  gdb_119311                 CCCC1(CCC1)C=O       2.47137    1.027730    0.857380   2.6302   86.38 -0.2450 -0.0193  0.2256  1487.6913  0.204078 -388.298243 -388.287966 -388.287022 -388.334646  37.108 -2168.461516 -2182.454339 -2195.495231 -2015.307904
119311  gdb_119312                 CCCC1(CCO1)C=O       2.19621    1.201030    0.917300   2.5409   79.16 -0.2434 -0.0323  0.2111  1379.5293  0.180034 -424.223812 -424.213733 -424.212789 -424.259793  35.614 -1985.422161 -1997.761498 -2009.616398 -1845.118678
119312  gdb_119313                 CCCC1(COC1)C=O       2.35204    1.080250    0.883090   3.1698   79.09 -0.2538 -0.0295  0.2244  1419.9103  0.180333 -424.216696 -424.206671 -424.205727 -424.252758  35.237 -1980.956807 -1993.330029 -2005.184929 -1840.704153
119313  gdb_119314                 CCNC1(COC1)C=O       2.36798    1.180030    0.923340   0.8374   75.90 -0.2295 -0.0333  0.1962  1341.5118  0.169273 -440.256360 -440.246594 -440.245650 -440.291756  34.606 -1857.242152 -1868.888719 -1880.150623 -1722.948951
119314  gdb_119315                 CCOC1(CCC1)C=O       2.36820    1.216790    0.955940   2.6607   80.06 -0.2338 -0.0229  0.2110  1340.5611  0.180118 -424.219699 -424.209889 -424.208945 -424.254812  35.663 -1982.841216 -1995.349353 -2007.204253 -1841.993056
119315  gdb_119316                 CCOC1(COC1)C=O       2.43806    1.167520    0.938240   2.9144   72.69 -0.2499 -0.0404  0.2095  1321.5474  0.156112 -460.135598 -460.125900 -460.124955 -460.171119  33.866 -1793.733849 -1804.534534 -1815.202814 -1666.256651
119316  gdb_119317                 COCC1(CCC1)C=O       2.25682    1.191010    0.919380   3.2022   79.94 -0.2391 -0.0180  0.2211  1366.4011  0.180486 -424.213366 -424.203381 -424.202437 -424.249080  35.318 -1978.867202 -1991.265525 -2003.120425 -1838.396175
119317  gdb_119318                 COCC1(CCO1)C=O       2.37366    1.216780    0.953880   2.7387   72.81 -0.2391 -0.0246  0.2145  1307.1647  0.156172 -460.134461 -460.124603 -460.123658 -460.170590  33.815 -1793.020371 -1803.720655 -1814.388935 -1665.924698
119318  gdb_119319                 COCC1(COC1)C=O       2.38838    1.163970    0.913340   3.7234   72.62 -0.2511 -0.0300  0.2211  1332.2515  0.156652 -460.129411 -460.119545 -460.118601 -460.165713  33.484 -1789.851451 -1800.546714 -1811.215622 -1662.864337
119319  gdb_119320               C1CC(C1)(CCO)C=O       2.38855    1.095570    0.885220   2.5636   78.81 -0.2497 -0.0237  0.2260  1388.9062  0.180987 -424.220014 -424.210113 -424.209168 -424.255365  35.830 -1983.038882 -1995.489915 -2007.344188 -1842.340069
119320  gdb_119321                 OCCC1(CCO1)C=O       2.21429    1.207260    0.920370   2.2493   71.91 -0.2467 -0.0357  0.2110  1316.9051  0.156590 -460.143170 -460.133276 -460.132332 -460.179076  34.379 -1798.485347 -1809.163040 -1819.831948 -1671.249740
119321  gdb_119322               C1C(CO1)(CCO)C=O       2.39051    1.079940    0.883850   2.4324   72.03 -0.2559 -0.0322  0.2237  1355.0923  0.156889 -460.136241 -460.126450 -460.125506 -460.172079  33.960 -1794.137337 -1804.879664 -1815.548572 -1666.859059
119322  gdb_119323            CCCC12C3C4C(C13)N24       4.66068    0.991320    0.958690   1.6686   81.91 -0.2110  0.0701  0.2811  1327.8962  0.170304 -365.895848 -365.887618 -365.886674 -365.929185  31.626 -1904.369333 -1916.981009 -1928.242913 -1769.296138
119323  gdb_119324              CCCC12C3C4C1N4C23       4.84643    0.952490    0.921230   2.0610   81.69 -0.2085  0.0692  0.2777  1362.2051  0.170401 -365.892367 -365.884161 -365.883217 -365.925659  31.518 -1902.184974 -1914.811711 -1926.073615 -1767.083542
119324  gdb_119325              CCCC12C3C4C3C1C24       4.67489    0.953650    0.925070   0.1965   85.77 -0.2167  0.0859  0.3026  1379.6000  0.181860 -349.849429 -349.841090 -349.840145 -349.882769  32.579 -2023.845164 -2037.277622 -2049.131895 -1882.396478
119325  gdb_119326              CCCC12C3C4C3N1C24       5.23723    0.968590    0.936820   1.6786   81.74 -0.2100  0.0708  0.2808  1341.9950  0.170489 -365.895095 -365.886919 -365.885975 -365.928265  31.540 -1903.896819 -1916.542380 -1927.804284 -1768.718830
119326  gdb_119327              CCOC12C3C4C1N4C23       5.10394    1.031570    1.004580   1.5136   75.14 -0.2099  0.0670  0.2770  1247.7866  0.146261 -401.808791 -401.800873 -401.799929 -401.841905  30.066 -1713.407049 -1724.436775 -1734.512687 -1591.308858
119327  gdb_119328              CCOC12C3C4C3C1C24       4.92104    1.032430    1.007840   1.0485   79.24 -0.2148  0.0844  0.2993  1265.6902  0.157705 -385.766981 -385.758917 -385.757973 -385.800187  31.160 -1835.775069 -1847.602359 -1858.271267 -1707.357235
119328  gdb_119329            COCC12C3C4C(C13)N24       5.33219    1.027310    0.994400   1.2475   75.27 -0.2134  0.0613  0.2746  1244.4914  0.146449 -401.805068 -401.797010 -401.796066 -401.838510  29.830 -1711.070833 -1722.012708 -1732.088620 -1589.178465
119329  gdb_119330              COCC12C3C4C1N4C23       5.44623    1.015090    0.981250   2.6252   75.21 -0.2097  0.0646  0.2743  1252.3191  0.146643 -401.802837 -401.794846 -401.793901 -401.836090  29.670 -1709.670861 -1720.654778 -1730.730063 -1587.659893
119330  gdb_119331              COCC12C3C4C3C1C24       5.27597    1.013630    0.980710   1.0700   79.37 -0.2178  0.0776  0.2955  1273.9201  0.158096 -385.760172 -385.752047 -385.751102 -385.793471  30.730 -1831.502361 -1843.291372 -1853.959653 -1703.142885
119331  gdb_119332              COCC12C3C4C3N1C24       5.04676    1.009900    0.983720   1.1664   75.48 -0.2149  0.0616  0.2765  1264.9931  0.146557 -401.805650 -401.797681 -401.796737 -401.838844  29.770 -1711.436044 -1722.433766 -1732.509678 -1589.388053
119332  gdb_119333            OCCC12C3C4C(C13)N24       4.75798    0.983710    0.954110   1.7379   74.27 -0.2153  0.0648  0.2801  1265.9892  0.147027 -401.816154 -401.808188 -401.807244 -401.849244  30.330 -1718.027398 -1729.027003 -1739.102915 -1595.914147
119333  gdb_119334              OCCC12C3C4C1N4C23       4.97571    0.950440    0.920220   1.0491   74.24 -0.2115  0.0658  0.2773  1295.2009  0.146959 -401.812418 -401.804419 -401.803475 -401.845556  30.259 -1715.683025 -1726.661922 -1736.737834 -1593.599894
119334  gdb_119335              OCCC12C3C4C3C1C24       4.79382    0.951920    0.924180   1.3148   78.30 -0.2198  0.0788  0.2986  1312.5873  0.158466 -385.769556 -385.761433 -385.760489 -385.802712  31.305 -1837.390905 -1849.181172 -1859.850080 -1708.941695
119335  gdb_119336              OCCC12C3C4C3N1C24       5.38075    0.966370    0.933740   1.2843   74.23 -0.2129  0.0650  0.2780  1277.4172  0.146997 -401.814692 -401.806680 -401.805736 -401.847844  30.319 -1717.109980 -1728.080720 -1738.156632 -1595.035634
119336  gdb_119337                CCCC12C3CC1CC23       3.71582    0.964040    0.921560   0.4696   89.87 -0.2326  0.0905  0.3231  1430.8058  0.206847 -351.115087 -351.106387 -351.105443 -351.148855  33.901 -2190.205330 -2205.188363 -2218.229255 -2035.654256
119337  gdb_119338                CCCC12C3CC1CN23       3.91007    0.981760    0.941180   1.6874   86.07 -0.2295  0.0888  0.3183  1390.7040  0.195114 -367.156072 -367.147482 -367.146537 -367.189787  33.092 -2067.319615 -2081.482494 -2093.929762 -1919.112657
119338  gdb_119339                CCCC12C3CC1OC23       3.89338    0.959130    0.915990   1.8936   82.29 -0.2248  0.0840  0.3087  1399.9930  0.182547 -387.028257 -387.019753 -387.018809 -387.061983  32.562 -1999.385491 -2012.713782 -2024.568682 -1857.923000
119339  gdb_119340                CCOC12C3CC1CC23       3.85188    1.048320    0.996360   1.0485   83.21 -0.2264  0.0941  0.3205  1318.8651  0.182648 -387.030652 -387.022207 -387.021263 -387.064251  32.541 -2000.888375 -2014.253689 -2026.108589 -1859.346190
119340  gdb_119341                CCOC12C3CC1OC23       4.04681    1.041360    0.988920   1.3024   75.82 -0.2252  0.0803  0.3055  1288.7492  0.158406 -422.944248 -422.936014 -422.935070 -422.977747  31.174 -1810.335855 -1822.055840 -1832.724748 -1681.845857
119341  gdb_119342                COCC12C3CC1CC23       4.07789    1.001900    0.971810   1.2370   83.68 -0.2332  0.0852  0.3185  1339.9474  0.182922 -387.025976 -387.017436 -387.016492 -387.059862  32.142 -1997.954143 -2011.259844 -2023.114744 -1856.592053
119342  gdb_119343                COCC12C3CC1CN23       3.98948    1.048980    1.006100   1.9937   80.02 -0.2341  0.0812  0.3154  1289.5902  0.171292 -403.067095 -403.058750 -403.057806 -403.100663  31.277 -1875.152514 -1887.691399 -1898.953303 -1739.968250
119343  gdb_119344                COCC12C3CC1OC23       4.01108    1.017770    0.969520   2.7611   76.28 -0.2279  0.0814  0.3093  1303.9985  0.158702 -422.939200 -422.930954 -422.930010 -422.972757  30.734 -1807.168189 -1818.880645 -1829.549553 -1678.714587
119344  gdb_119345                COCC12C3CN1CC23       4.19347    1.014010    0.991240   1.1731   79.72 -0.2235  0.0745  0.2980  1305.5294  0.171179 -403.054499 -403.046051 -403.045107 -403.088446  31.359 -1867.248411 -1879.722662 -1890.984566 -1732.301973
119345  gdb_119346                OCCC12C3CC1CC23       3.78964    0.963180    0.919530   1.2184   82.43 -0.2361  0.0800  0.3161  1364.1458  0.183405 -387.035271 -387.026766 -387.025822 -387.068911  32.653 -2003.786839 -2017.114503 -2028.969403 -1862.270382
119346  gdb_119347                OCCC12C3CC1CN23       3.99042    0.981330    0.939320   1.8542   78.64 -0.2328  0.0779  0.3106  1324.5159  0.171644 -403.075945 -403.067545 -403.066600 -403.109548  31.852 -1880.705969 -1893.210341 -1904.471617 -1745.543668
119347  gdb_119348                OCCC12C3CC1OC23       3.97612    0.958300    0.913840   0.8859   74.87 -0.2278  0.0753  0.3031  1332.7743  0.159097 -422.948444 -422.940137 -422.939193 -422.982038  31.310 -1812.968882 -1824.643060 -1835.311968 -1684.538498
119348  gdb_119349                OCCC12C3CN1CC23       3.85667    0.990820    0.953750   1.5466   78.60 -0.2247  0.0776  0.3024  1313.8260  0.171866 -403.065578 -403.057246 -403.056302 -403.099070  31.808 -1874.200583 -1886.747626 -1898.009530 -1738.968629
119349  gdb_119350              CC12CC(CCO)(C1)C2       4.76682    0.779890    0.761750   1.3736   87.30 -0.2621  0.0811  0.3433  1602.7447  0.205124 -388.248136 -388.238496 -388.237552 -388.282779  36.641 -2137.018923 -2151.411469 -2164.452361 -1982.760895
119350  gdb_119351              CC12CC(CCO)(C1)O2       4.56720    0.829020    0.803630   1.8587   79.84 -0.2316  0.0790  0.3105  1510.9559  0.180617 -424.167688 -424.158200 -424.157256 -424.202158  35.733 -1950.203846 -1962.914040 -1974.768940 -1808.952197
119351  gdb_119352              CCCC12CC(C)(C1)C2       4.64458    0.783200    0.765160   0.0445   94.71 -0.2822  0.0913  0.3736  1672.0524  0.228480 -352.328295 -352.318417 -352.317473 -352.363160  37.934 -2323.652649 -2339.673582 -2353.900466 -2156.418991
119352  gdb_119353              CCCC12CC(C)(C1)O2       4.48436    0.835200    0.808860   1.5643   87.46 -0.2267  0.0941  0.3208  1575.8633  0.203887 -388.247590 -388.237847 -388.236903 -388.282280  37.026 -2136.676303 -2151.004216 -2164.045108 -1982.447768
119353  gdb_119354              CCCC12CC(O)(C1)C2       4.71528    0.787070    0.769100   1.3920   86.86 -0.2544  0.0823  0.3367  1604.3455  0.205125 -388.255006 -388.245484 -388.244540 -388.289492  36.674 -2141.329909 -2155.796502 -2168.837394 -1986.973363
119354  gdb_119355              CCOC12CC(C)(C1)C2       4.91605    0.840180    0.824780   1.0509   87.95 -0.2436  0.0933  0.3369  1547.0241  0.204651 -388.251295 -388.241741 -388.240796 -388.285966  36.355 -2139.001223 -2153.447736 -2166.488000 -1984.760766
119355  gdb_119356              CCOC12CC(O)(C1)C2       4.99395    0.844480    0.829080   1.1747   80.08 -0.2441  0.0773  0.3214  1481.2953  0.181193 -424.175066 -424.165857 -424.164913 -424.209355  35.142 -1954.833607 -1967.718877 -1979.573777 -1813.468380
119356  gdb_119357              COCC12CC(C)(C1)C2       4.75042    0.830360    0.809460   0.8532   88.48 -0.2508  0.0902  0.3410  1561.2865  0.204777 -388.240206 -388.230601 -388.229657 -388.274880  36.087 -2132.042776 -2146.457285 -2159.498177 -1977.804202
119357  gdb_119358              COCC12CC(C)(C1)O2       5.15459    0.837230    0.825440   0.9948   80.92 -0.2303  0.0759  0.3063  1509.2658  0.179893 -424.156692 -424.147066 -424.146122 -424.191748  35.301 -1943.303757 -1955.927355 -1967.782255 -1802.419829
119358  gdb_119359              COCC12CC(O)(C1)C2       4.82204    0.835380    0.814480   2.0470   80.69 -0.2535  0.0820  0.3355  1493.8860  0.181404 -424.166897 -424.157642 -424.156698 -424.201210  34.828 -1949.707486 -1962.563890 -1974.418790 -1808.357319
119359  gdb_119360              OCCC12CC(O)(C1)C2       4.83999    0.783820    0.765690   1.2101   79.50 -0.2569  0.0771  0.3340  1535.1432  0.181759 -424.174823 -424.165534 -424.164590 -424.209100  35.383 -1954.681122 -1967.516191 -1979.371091 -1813.308365
119360  gdb_119361               CCCC12CC(C1)C2=O       3.00899    1.047710    0.920400   2.8222   83.48 -0.2351  0.0155  0.2505  1384.4502  0.182270 -387.070381 -387.061364 -387.060420 -387.104716  33.813 -2025.818680 -2038.825059 -2050.679959 -1884.738342
119361  gdb_119362               CCCC12CC(N1)C2=O       3.01349    1.061930    0.928520   3.3198   80.33 -0.2454  0.0015  0.2469  1359.5421  0.170268 -403.099470 -403.090494 -403.089550 -403.133815  33.334 -1895.468118 -1907.611045 -1918.872949 -1760.771429
119362  gdb_119363               CCCC12CC(O1)C2=O       3.01253    1.085370    0.938930   2.5515   76.76 -0.2514 -0.0076  0.2438  1331.2244  0.157312 -422.979974 -422.971011 -422.970067 -423.014316  32.934 -1832.754241 -1844.016773 -1854.685681 -1704.793233
119363  gdb_119364               CCOC12CC(C1)C2=O       3.05564    1.143960    0.987420   2.2900   76.82 -0.2275  0.0092  0.2367  1280.3332  0.158154 -422.990583 -422.981795 -422.980851 -423.024914  32.401 -1839.411484 -1850.783830 -1861.452738 -1711.443574
119364  gdb_119365               COCC12CC(C1)C2=O       3.43646    1.017120    0.901650   2.4210   77.44 -0.2409  0.0132  0.2540  1348.8196  0.158417 -422.981347 -422.972549 -422.971604 -423.015643  32.022 -1833.615811 -1844.981882 -1855.650162 -1705.625938
119365  gdb_119366               COCC12CC(N1)C2=O       2.74157    1.363620    1.097550   2.4459   72.89 -0.2525 -0.0053  0.2473  1146.7638  0.146837 -439.007978 -438.999371 -438.998427 -439.041777  31.454 -1701.722832 -1712.319576 -1722.395488 -1579.798461
119366  gdb_119367               COCC12CC(O1)C2=O       3.57590    1.024610    0.910960   2.3858   70.76 -0.2577 -0.0098  0.2479  1309.3231  0.133347 -458.888255 -458.879493 -458.878549 -458.922595  31.158 -1638.866510 -1648.477438 -1657.960354 -1524.019186
119367  gdb_119368               OCCC12CC(C1)C2=O       3.05784    1.050520    0.920330   2.2635   76.13 -0.2383  0.0123  0.2506  1318.1708  0.158826 -422.990214 -422.981398 -422.980454 -423.024410  32.564 -1839.179933 -1850.534709 -1861.203617 -1711.127309
119368  gdb_119369               OCCC12CC(N1)C2=O       3.06058    1.062940    0.928830   2.3901   72.94 -0.2486 -0.0015  0.2471  1294.0411  0.146840 -439.019450 -439.010679 -439.009735 -439.053652  32.081 -1708.921615 -1719.415448 -1729.491360 -1587.250130
119369  gdb_119370               OCCC12CC(O1)C2=O       3.06062    1.087020    0.939270   1.4351   69.38 -0.2547 -0.0108  0.2440  1266.1222  0.133850 -458.899696 -458.890924 -458.889980 -458.933944  31.691 -1646.045841 -1655.650494 -1665.133410 -1531.140785
119370  gdb_119371                CC1C2CC1(CCO)C2       3.03024    0.954480    0.840810   1.1661   86.65 -0.2627  0.0809  0.3436  1478.5629  0.205634 -388.240490 -388.230953 -388.230009 -388.275169  36.173 -2132.220989 -2146.678169 -2159.719061 -1977.985552
119371  gdb_119372                CC1C2CC1(CCO)O2       3.23853    0.947800    0.849770   1.8404   79.10 -0.2341  0.0777  0.3117  1440.3058  0.181082 -424.157293 -424.147875 -424.146931 -424.191889  35.232 -1943.680890 -1956.435010 -1968.289910 -1802.508307
119372  gdb_119373                CC1N2CC1(CCO)C2       3.18655    0.937510    0.832380   1.6368   82.80 -0.2234  0.0760  0.2995  1469.0718  0.194038 -404.265610 -404.256151 -404.255207 -404.300360  35.388 -1999.379843 -2012.996789 -2025.444685 -1851.566333
119373  gdb_119374                CCCC12CC(C1)C2C       2.99057    0.954340    0.841730   0.2028   93.97 -0.2763  0.0920  0.3683  1545.9932  0.229078 -352.320522 -352.310788 -352.309844 -352.355302  37.426 -2318.775022 -2334.886315 -2349.113199 -2151.488025
119374  gdb_119375                CCCC12CC(C1)C2O       3.07411    0.952800    0.846610   1.4893   86.33 -0.2465  0.0745  0.3209  1493.7837  0.205481 -388.248255 -388.238799 -388.237855 -388.282821  36.253 -2137.093596 -2151.601604 -2164.642496 -1982.787250
119375  gdb_119376                CCCC12CC(O1)C2C       3.08368    0.996860    0.875940   1.6386   86.73 -0.2309  0.0918  0.3227  1470.4516  0.204328 -388.239699 -388.230078 -388.229134 -388.274423  36.478 -2131.724629 -2146.129098 -2159.169990 -1977.517430
119376  gdb_119377                CCCC12CC(O1)C2O       3.18500    0.998840    0.884890   1.7042   79.28 -0.2478  0.0821  0.3298  1414.8109  0.181445 -424.169261 -424.160196 -424.159252 -424.203501  34.594 -1951.190917 -1964.166548 -1976.021448 -1809.794942
119377  gdb_119378                CCCC12CN(C1)C2C       3.14396    0.937930    0.833830   1.9403   90.04 -0.2201  0.0816  0.3017  1536.6832  0.217516 -368.345758 -368.336106 -368.335161 -368.380595  36.639 -2186.006668 -2201.280237 -2214.913497 -2025.132813
119378  gdb_119379                CCOC12CC(C1)C2C       2.96702    1.065230    0.920460   0.8412   87.28 -0.2451  0.0985  0.3436  1416.9753  0.205097 -388.244527 -388.235047 -388.234103 -388.279203  35.946 -2134.754243 -2149.247190 -2162.288082 -1980.516923
119379  gdb_119380                CCOC12CC(C1)C2O       3.09714    1.069980    0.932660   1.5013   80.05 -0.2457  0.0818  0.3275  1360.2638  0.181581 -424.170995 -424.161833 -424.160888 -424.205298  34.701 -1952.279018 -1965.193781 -1977.048053 -1810.922576
119380  gdb_119381                CCOC12CN(C1)C2C       3.11504    1.044890    0.910900   1.6816   83.71 -0.2380  0.0835  0.3215  1408.0587  0.193567 -404.272093 -404.262711 -404.261766 -404.306784  35.116 -2003.447984 -2017.113248 -2029.560516 -1855.597451
119381  gdb_119382                COCC12CC(C1)C2C       3.09365    1.011980    0.890470   1.0831   87.74 -0.2514  0.0902  0.3416  1443.6606  0.205290 -388.232262 -388.222765 -388.221821 -388.266947  35.615 -2127.057845 -2141.540125 -2154.581017 -1972.826173
119382  gdb_119383                COCC12CC(C1)C2O       3.17667    1.011220    0.896300   0.9664   80.14 -0.2526  0.0743  0.3269  1391.1758  0.181705 -424.160108 -424.150897 -424.149953 -424.194571  34.425 -1945.447327 -1958.331342 -1970.186242 -1804.191286
119383  gdb_119384                COCC12CC(N1)C2O       3.28674    1.036700    0.919260   1.9548   76.73 -0.2457  0.0800  0.3256  1347.3535  0.170867 -440.201434 -440.192622 -440.191678 -440.235488  33.058 -1822.775593 -1835.020804 -1846.282708 -1687.640275
119384  gdb_119385                COCC12CC(O1)C2C       2.89757    1.099090    0.955490   1.2918   80.03 -0.2346  0.0723  0.3069  1347.3712  0.180576 -424.148642 -424.139251 -424.138306 -424.183376  34.648 -1938.252309 -1951.023372 -1962.877645 -1797.166323
119385  gdb_119386                COCC12CC(O1)C2O       3.05949    1.086010    0.958320   1.4954   72.73 -0.2517  0.0638  0.3155  1303.4628  0.157525 -460.077924 -460.069036 -460.068092 -460.112265  32.848 -1757.542895 -1768.851862 -1779.520770 -1629.325236
119386  gdb_119387                COCC12CN(C1)C2C       3.25485    0.994540    0.882310   2.6117   83.81 -0.2223  0.0826  0.3049  1433.5686  0.193664 -404.257116 -404.247680 -404.246735 -404.291913  34.867 -1994.049782 -2007.681160 -2020.128429 -1846.265765
119387  gdb_119388                OCCC12CC(C1)C2O       3.11839    0.952330    0.845410   2.6721   79.06 -0.2497  0.0729  0.3226  1426.6776  0.182023 -424.168052 -424.158793 -424.157849 -424.202514  34.999 -1950.432259 -1963.286153 -1975.141053 -1809.175590
119388  gdb_119389                OCCC12CC(O1)C2O       3.23875    0.991010    0.878860   0.8045   71.79 -0.2509  0.0743  0.3252  1353.6340  0.158124 -460.089199 -460.080383 -460.079438 -460.123232  33.313 -1764.618059 -1775.972207 -1786.640487 -1636.207127
119389  gdb_119390               CCCC12CC(C1)C=C2       3.93476    0.955870    0.913010   0.1801   90.41 -0.2208  0.0179  0.2387  1426.1032  0.206618 -351.130936 -351.122238 -351.121294 -351.164488  34.514 -2200.150720 -2215.135008 -2228.175900 -2045.464104
119390  gdb_119391               CCCC12CC(O1)C=C2       4.01319    1.000140    0.952390   1.5461   82.82 -0.2315  0.0034  0.2349  1354.7025  0.182299 -387.051265 -387.042739 -387.041795 -387.084725  33.276 -2013.823218 -2027.137704 -2038.992604 -1872.193809
119391  gdb_119392               CCOC12CC(C1)C=C2       4.08066    1.041440    0.991060   0.9298   83.68 -0.2264  0.0141  0.2405  1310.6791  0.182626 -387.052689 -387.044289 -387.043345 -387.085990  33.018 -2014.716791 -2028.110343 -2039.965243 -1872.987608
119392  gdb_119393               COCC12CC(C1)C=C2       4.02001    1.027260    0.972160   1.0508   84.15 -0.2213  0.0192  0.2406  1322.0007  0.182855 -387.043708 -387.035253 -387.034308 -387.077168  32.680 -2009.081133 -2022.440172 -2034.294444 -1867.451724
119393  gdb_119394               COCC12CC(O1)C=C2       4.18038    1.046740    0.984800   1.1414   76.15 -0.2330  0.0043  0.2372  1274.3170  0.158495 -422.961311 -422.952978 -422.952034 -422.994901  31.464 -1821.043041 -1832.700903 -1843.369811 -1692.610146
119394  gdb_119395               OCCC12CC(C1)C=C2       4.01483    0.954860    0.912690   1.2678   83.06 -0.2233  0.0153  0.2386  1359.0846  0.183248 -387.050907 -387.042440 -387.041496 -387.084250  33.224 -2013.598570 -2026.950079 -2038.804979 -1871.895743
119395  gdb_119396               OCCC12CC(O1)C=C2       4.07974    0.995880    0.946950   1.9473   75.19 -0.2364 -0.0013  0.2352  1292.6804  0.159020 -422.971456 -422.963181 -422.962237 -423.004713  31.986 -1827.409119 -1839.103377 -1849.772285 -1698.767264
119396  gdb_119397                CCCC12CC(C1)CC2       3.76662    0.921670    0.880580   0.0787   92.65 -0.2807  0.0847  0.3654  1496.7972  0.230992 -352.361714 -352.352703 -352.351759 -352.395657  35.672 -2344.623373 -2361.188355 -2375.415239 -2176.811151
119397  gdb_119398                CCCC12CC(C1)CO2       3.86001    0.967710    0.923230   1.3909   85.88 -0.2331  0.0872  0.3204  1418.2694  0.206755 -388.282450 -388.273700 -388.272756 -388.316112  34.300 -2158.551266 -2173.502296 -2186.543188 -2003.677653
119398  gdb_119399                CCCC12CC(C1)OC2       3.90356    0.926170    0.886850   1.7962   85.26 -0.2340  0.0792  0.3132  1447.6296  0.206820 -388.277766 -388.268986 -388.268042 -388.311572  34.265 -2155.612014 -2170.544218 -2183.585110 -2000.828762
119399  gdb_119400                CCCC12CC(CC1)O2       3.84235    0.962880    0.918700   1.4510   85.42 -0.2395  0.0856  0.3251  1424.3977  0.206761 -388.286200 -388.277351 -388.276407 -388.320023  34.477 -2160.904425 -2175.793331 -2188.834223 -2006.131840
119400  gdb_119401                CCOC12CC(C1)CC2       3.89720    1.004090    0.954190   0.9664   85.97 -0.2395  0.0884  0.3279  1378.3398  0.207100 -388.283536 -388.274814 -388.273870 -388.317293  34.154 -2159.232741 -2174.201341 -2187.242233 -2004.418741
119401  gdb_119402                CCOC12CC(C1)OC2       4.04103    1.008180    0.962030   1.5720   78.64 -0.2390  0.0791  0.3181  1330.3908  0.182772 -424.197587 -424.189055 -424.188111 -424.231342  32.810 -1968.965737 -1982.275831 -1994.130731 -1827.265420
119402  gdb_119403                COCC12CC(C1)CC2       3.83535    0.990950    0.940680   0.9448   86.42 -0.2505  0.0864  0.3370  1386.7099  0.207292 -388.275112 -388.266382 -388.265438 -388.308788  33.823 -2153.946605 -2168.910185 -2181.951077 -1999.081777
119403  gdb_119404                COCC12CC(C1)CO2       4.15584    1.015690    0.949140   0.6861   79.37 -0.2356  0.0862  0.3218  1333.4648  0.182901 -424.193686 -424.185129 -424.184185 -424.227368  32.531 -1966.517825 -1979.812230 -1991.667130 -1824.771699
119404  gdb_119405                COCC12CC(C1)OC2       3.97596    0.997650    0.948050   2.5320   79.07 -0.2341  0.0796  0.3136  1337.8891  0.183089 -424.190748 -424.182230 -424.181286 -424.224345  32.435 -1964.674203 -1977.993082 -1989.847982 -1822.874739
119405  gdb_119406                COCC12CC(CC1)O2       4.00728    1.006940    0.953490   0.9971   78.82 -0.2429  0.0764  0.3193  1339.1394  0.182947 -424.197072 -424.188441 -424.187496 -424.230923  32.651 -1968.642570 -1981.890540 -1993.744813 -1827.002494
119406  gdb_119407                OCCC12CC(C1)CC2       3.84174    0.919680    0.878380   1.3192   85.30 -0.2615  0.0809  0.3425  1430.1045  0.207625 -388.281615 -388.272824 -388.271880 -388.315364  34.395 -2158.027296 -2172.952598 -2185.993490 -2003.208276
119407  gdb_119408                OCCC12CC(C1)CO2       3.94114    0.967060    0.920940   1.6628   78.48 -0.2359  0.0825  0.3185  1352.1305  0.183277 -424.202474 -424.193892 -424.192947 -424.236123  33.077 -1972.032374 -1985.311092 -1997.165364 -1830.265540
119408  gdb_119409                OCCC12CC(C1)OC2       3.98407    0.924170    0.884710   1.4790   77.99 -0.2363  0.0754  0.3117  1380.8659  0.183407 -424.197559 -424.188987 -424.188043 -424.231214  32.997 -1968.948167 -1982.233160 -1994.088060 -1827.185099
119409  gdb_119410                OCCC12CC(CC1)O2       3.90492    0.957550    0.912070   1.9287   77.79 -0.2446  0.0798  0.3245  1362.3305  0.183458 -424.206358 -424.197757 -424.196813 -424.239997  33.195 -1974.469619 -1987.736414 -1999.591314 -1832.696510
119410  gdb_119411                CC12CC1(CCO)CC2       3.07584    0.920790    0.822200   1.0676   86.78 -0.2376  0.0816  0.3192  1511.9286  0.204812 -388.266707 -388.256728 -388.255784 -388.301749  37.341 -2148.672392 -2162.852213 -2175.893105 -1994.664741
119411  gdb_119412                CC12CC1(CCO)CO2       3.32827    0.897310    0.819200   1.8478   79.37 -0.2262  0.0764  0.3026  1479.4859  0.180719 -424.183996 -424.174266 -424.173322 -424.218911  35.854 -1960.437262 -1972.995600 -1984.850500 -1819.464856
119412  gdb_119413                CC12CC1(CCO)OC2       3.23131    0.933470    0.843200   1.1450   79.63 -0.2266  0.0787  0.3053  1457.4821  0.180669 -424.184317 -424.174545 -424.173601 -424.219314  35.912 -1960.638693 -1973.170675 -1985.025575 -1819.717742
119413  gdb_119414                CC12CCC1(CCO)N2       3.15268    0.937100    0.826790   0.5805   83.35 -0.2163  0.0755  0.2917  1481.9559  0.193368 -404.308726 -404.298886 -404.297942 -404.343668  36.653 -2026.435521 -2039.813386 -2052.261282 -1878.742493
119414  gdb_119415                CC12CCC1(CCO)O2       3.21806    0.949310    0.831130   0.9802   79.57 -0.2398  0.0788  0.3186  1459.7101  0.180369 -424.197012 -424.187187 -424.186243 -424.232071  36.146 -1968.604920 -1981.103644 -1992.958544 -1827.722874
119415  gdb_119416                CCCC12CC1(C)CC2       3.03636    0.920550    0.822010   0.2543   94.19 -0.2340  0.0861  0.3201  1580.9373  0.228204 -352.346477 -352.336288 -352.335344 -352.381677  38.607 -2335.062018 -2350.887795 -2365.114679 -2168.038575
119416  gdb_119417                CCCC12CC1(C)CO2       3.19234    0.932910    0.843980   1.6299   87.11 -0.2237  0.0848  0.3085  1525.2229  0.204083 -388.264308 -388.254333 -388.253389 -388.299458  37.164 -2147.166998 -2161.349329 -2174.390221 -1993.227118
119417  gdb_119418                CCCC12CC1(C)OC2       3.28290    0.897350    0.819290   1.8035   86.68 -0.2232  0.0796  0.3028  1549.1528  0.204101 -388.263906 -388.253946 -388.253002 -388.299052  37.137 -2146.914739 -2161.106483 -2174.147375 -1992.972349
119418  gdb_119419                CCCC12CC1(O)CC2       3.11303    0.924080    0.828130   1.0674   86.85 -0.2375  0.0819  0.3194  1527.9671  0.204659 -388.269614 -388.259726 -388.258782 -388.304575  37.417 -2150.496561 -2164.733485 -2177.774377 -1996.438081
119419  gdb_119420                CCCC12CC1(O)CO2       3.27773    0.933220    0.846280   1.9345   79.95 -0.2256  0.0732  0.2988  1475.0747  0.180568 -424.185515 -424.175874 -424.174929 -424.220361  35.931 -1961.390449 -1974.004635 -1985.858907 -1820.374744
119420  gdb_119421                CCCC12CCC1(C)O2       3.17555    0.949350    0.830330   1.7023   86.99 -0.2364  0.0878  0.3242  1528.4494  0.203761 -388.277069 -388.267019 -388.266075 -388.312337  37.419 -2155.174640 -2169.309908 -2182.350800 -2001.308806
119421  gdb_119422                CCOC12CC1(C)CC2       3.01390    1.027500    0.904180   0.6890   87.64 -0.2371  0.0958  0.3330  1445.1806  0.204075 -388.265586 -388.255632 -388.254688 -388.300699  37.164 -2147.968955 -2162.164463 -2175.205355 -1994.005856
119422  gdb_119423                CCOC12CC1(C)OC2       3.25354    0.997610    0.899450   1.9679   80.31 -0.2264  0.0798  0.3062  1415.5858  0.179900 -424.180871 -424.171136 -424.170192 -424.215903  35.735 -1958.476297 -1971.031497 -1982.886397 -1817.577308
119423  gdb_119424                CCOC12CC1(O)CC2       3.17521    1.006230    0.893630   1.8567   80.33 -0.2212  0.0786  0.2998  1411.3475  0.180086 -424.185652 -424.175785 -424.174840 -424.220920  36.201 -1961.476417 -1973.948786 -1985.803059 -1820.725521
119424  gdb_119425                COCC12CC1(C)CC2       2.84894    1.123090    0.953000   1.1546   87.65 -0.2338  0.0837  0.3175  1372.6071  0.204589 -388.259151 -388.249295 -388.248351 -388.293864  36.749 -2143.930934 -2158.187939 -2171.228831 -1989.716832
119425  gdb_119426                COCC12CC1(C)CO2       2.84111    1.141820    0.966920   1.4613   80.02 -0.2256  0.0684  0.2940  1327.7080  0.180393 -424.174549 -424.164836 -424.163892 -424.209467  35.341 -1954.509185 -1967.078190 -1978.933090 -1813.538661
119426  gdb_119427                COCC12CC1(C)OC2       3.37742    0.948920    0.862610   2.2364   80.58 -0.2293  0.0738  0.3032  1447.7575  0.180338 -424.175727 -424.166025 -424.165081 -424.210751  35.300 -1955.248391 -1967.824298 -1979.679198 -1814.344382
119427  gdb_119428                COCC12CC1(O)CC2       2.95663    1.175130    1.005810   2.6744   79.92 -0.2162  0.0703  0.2865  1285.0822  0.181296 -424.182799 -424.173369 -424.172424 -424.217059  35.367 -1959.686134 -1972.432724 -1984.286997 -1818.302709
119428  gdb_119429                COCC12CC1(O)CO2       2.90865    1.210470    1.031950   2.5239   72.26 -0.2284  0.0506  0.2790  1230.9852  0.156957 -460.094765 -460.085439 -460.084495 -460.129208  34.069 -1768.110774 -1779.144892 -1789.813800 -1639.957121
119429  gdb_119430                COCC12CCC1(C)N2       2.94096    1.138390    0.952120   2.4681   84.12 -0.2112  0.0760  0.2873  1348.5291  0.193369 -404.301817 -404.292121 -404.291176 -404.336342  36.009 -2022.100062 -2035.568287 -2048.015556 -1874.145362
119430  gdb_119431                COCC12CCC1(C)O2       2.84609    1.060970    0.951730   1.5093   80.27 -0.2415  0.0782  0.3197  1373.9529  0.180006 -424.187736 -424.177962 -424.177018 -424.222790  35.597 -1962.784146 -1975.314873 -1987.169773 -1821.898963
119431  gdb_119432                OCCC12CC1(O)CC2       3.15745    0.923950    0.828240   2.2432   79.48 -0.2408  0.0803  0.3211  1459.2641  0.181196 -424.189710 -424.180014 -424.179070 -424.224557  36.176 -1964.022849 -1976.602522 -1988.457422 -1823.007771
119432  gdb_119433                OCCC12CC1(O)CO2       3.32672    0.925260    0.840510   2.1909   72.38 -0.2297  0.0694  0.2991  1413.1844  0.157280 -460.105797 -460.096420 -460.095476 -460.140404  34.634 -1775.033453 -1786.035569 -1796.704477 -1646.982712
119433  gdb_119434               CCCC12CC(=O)C1N2       4.72436    0.804900    0.758340   2.7547   81.22 -0.2401 -0.0189  0.2213  1554.4403  0.170246 -403.134278 -403.125184 -403.124240 -403.168821  33.683 -1917.310451 -1929.379332 -1940.641236 -1782.738009
119434  gdb_119435               CCCC12CC(=O)C1O2       5.04600    0.802870    0.759050   3.3650   77.23 -0.2422 -0.0257  0.2165  1538.1510  0.157040 -423.011018 -423.001942 -423.000998 -423.045555  33.284 -1852.234631 -1863.426254 -1874.095162 -1724.395987
119435  gdb_119436               CCCC12CC1C(=N)O2       4.12780    0.879070    0.798960   3.1219   82.23 -0.2563  0.0230  0.2793  1502.9529  0.170203 -403.132486 -403.123473 -403.122528 -403.166830  33.740 -1916.185955 -1928.305664 -1939.566941 -1781.488638
119436  gdb_119437               CCCC12CC1C(=O)C2       4.38092    0.807180    0.755980   3.6152   84.63 -0.2372 -0.0045  0.2328  1576.1273  0.181556 -387.093693 -387.084462 -387.083518 -387.128259  34.596 -2040.447170 -2053.319262 -2065.174162 -1899.511786
119437  gdb_119438               CCCC12CC1C(=O)N2       4.44996    0.833050    0.770320   4.0564   80.67 -0.2427  0.0120  0.2547  1534.1725  0.170599 -403.153230 -403.144219 -403.143275 -403.187509  33.776 -1929.203002 -1941.323966 -1952.585870 -1794.464897
119438  gdb_119439               CCCC12CC1C(=O)O2       4.14518    0.878650    0.799610   4.4400   76.76 -0.2714  0.0049  0.2763  1479.0724  0.158187 -423.036347 -423.027494 -423.026550 -423.070608  32.711 -1868.128806 -1879.460364 -1890.129272 -1740.116970
119439  gdb_119440               CCCC12CN1C(=O)C2       4.74577    0.814570    0.768310   4.3065   80.22 -0.2448 -0.0074  0.2373  1540.4267  0.169893 -403.141388 -403.132271 -403.131327 -403.175895  33.768 -1921.772040 -1933.826488 -1945.088392 -1787.177007
119440  gdb_119441               CCOC12CC1C(=O)C2       4.65632    0.867900    0.813880   3.8332   77.94 -0.2409 -0.0095  0.2314  1455.2461  0.157217 -423.009605 -423.000589 -422.999644 -423.044167  33.212 -1851.347960 -1862.577234 -1873.245514 -1723.525005
119441  gdb_119442               COCC12CC(=O)C1N2       3.44772    0.984620    0.872000   3.3839   74.23 -0.2408 -0.0196  0.2213  1365.1128  0.146470 -439.045325 -439.036509 -439.035565 -439.079622  31.883 -1725.158410 -1735.624006 -1745.699918 -1603.546539
119442  gdb_119443               COCC12CC(=O)C1O2       3.68326    0.954380    0.855640   3.9274   70.23 -0.2440 -0.0270  0.2169  1369.5594  0.133183 -458.920599 -458.911763 -458.910819 -458.955059  31.509 -1659.162661 -1668.727154 -1678.210070 -1544.390638
119443  gdb_119444               COCC12CC1C(=N)O2       4.66268    0.898820    0.854600   3.4275   75.40 -0.2588  0.0213  0.2801  1398.0038  0.146343 -439.041853 -439.033040 -439.032095 -439.076154  31.973 -1722.979699 -1733.447177 -1743.522461 -1601.370338
119444  gdb_119445               COCC12CC1C(=O)C2       4.54961    0.850680    0.792920   3.6219   78.16 -0.2406 -0.0086  0.2320  1473.5686  0.157727 -423.004984 -422.995989 -422.995045 -423.039480  32.789 -1848.448241 -1859.690692 -1870.359600 -1720.583870
119445  gdb_119446               COCC12CC1C(=O)N2       4.87395    0.875030    0.837840   4.3299   74.02 -0.2450  0.0107  0.2557  1406.9653  0.146861 -439.064256 -439.055499 -439.054555 -439.098321  31.945 -1737.037783 -1747.540401 -1757.616313 -1615.280330
119446  gdb_119447               COCC12CC1C(=O)O2       4.66910    0.899960    0.857290   4.5668   69.90 -0.2728  0.0028  0.2756  1371.4950  0.134375 -458.945763 -458.937129 -458.936185 -458.979905  30.928 -1674.953298 -1684.644547 -1694.127463 -1559.981726
119447  gdb_119448               COCC12CN1C(=O)C2       2.83609    1.235490    1.076550   3.3836   72.24 -0.2478 -0.0114  0.2363  1179.3006  0.146309 -439.052371 -439.043596 -439.042651 -439.086425  31.963 -1729.579839 -1740.071162 -1750.146446 -1607.815482
119448  gdb_119449               OCCC12CC(=O)C1N2       4.84786    0.801140    0.756330   3.1148   73.74 -0.2426 -0.0214  0.2213  1486.4588  0.146750 -439.053730 -439.044824 -439.043879 -439.088171  32.443 -1730.432624 -1740.841743 -1750.917027 -1608.911113
119449  gdb_119450               OCCC12CC(=O)C1O2       5.16781    0.796220    0.752190   2.5648   69.78 -0.2467 -0.0300  0.2167  1475.1339  0.133699 -458.930602 -458.921781 -458.920836 -458.964931  31.998 -1665.439634 -1675.013539 -1684.495827 -1550.585407
119450  gdb_119451               OCCC12CC1C(=N)O2       4.24623    0.868650    0.791270   1.6492   74.65 -0.2610  0.0184  0.2794  1442.5919  0.146827 -439.052293 -439.043515 -439.042571 -439.086472  32.479 -1729.530893 -1740.020334 -1750.096246 -1607.844975
119451  gdb_119452               OCCC12CC1C(=O)C2       4.50294    0.803130    0.753850   3.8142   77.16 -0.2396 -0.0069  0.2327  1508.1285  0.158096 -423.013451 -423.004422 -423.003478 -423.047883  33.335 -1853.761360 -1864.982476 -1875.651384 -1725.856828
119452  gdb_119453               OCCC12CC1C(=O)N2       4.59561    0.827180    0.767410   4.2216   73.25 -0.2455  0.0095  0.2549  1467.8776  0.147110 -439.072672 -439.063860 -439.062915 -439.106799  32.534 -1742.318899 -1752.787004 -1762.862289 -1620.600351
119453  gdb_119454               OCCC12CC1C(=O)O2       4.25713    0.868770    0.792050   3.0379   69.26 -0.2702  0.0002  0.2704  1418.4425  0.134842 -458.956035 -458.947430 -458.946486 -458.990083  31.439 -1681.399070 -1691.108517 -1700.591433 -1566.368513
119454  gdb_119455               OCCC12CN1C(=O)C2       4.88452    0.810800    0.766180   4.9392   72.84 -0.2473 -0.0099  0.2374  1472.5925  0.146436 -439.060562 -439.051663 -439.050719 -439.094893  32.488 -1734.719765 -1745.133277 -1755.209189 -1613.129229
119455  gdb_119456                CC1CC2(CCO)CC12       4.63066    0.763870    0.728670   1.1336   86.41 -0.2441  0.0810  0.3251  1649.9450  0.205128 -388.262820 -388.252986 -388.252041 -388.297723  36.986 -2146.233265 -2160.504074 -2173.544339 -1992.138390
119456  gdb_119457                CC1CC2(CCO)CN12       4.86907    0.777620    0.742500   2.7669   82.63 -0.2259  0.0769  0.3028  1607.4379  0.193386 -404.302776 -404.293036 -404.292091 -404.337738  36.218 -2022.701843 -2036.142458 -2048.589727 -1875.021365
119457  gdb_119458                CC1CC2(CCO)NC12       4.82164    0.772130    0.741990   0.6786   83.07 -0.2214  0.0766  0.2980  1613.4486  0.193623 -404.303952 -404.294227 -404.293283 -404.338834  36.274 -2023.439794 -2036.889821 -2049.337717 -1875.709115
119458  gdb_119459                CC1CC2(CCO)OC12       4.92166    0.780270    0.754120   1.2360   79.25 -0.2461  0.0767  0.3228  1583.9056  0.180803 -424.190239 -424.180574 -424.179630 -424.225168  35.600 -1964.354801 -1976.953927 -1988.808827 -1823.391179
119459  gdb_119460                CC1OC2(CCO)CC12       4.36110    0.826660    0.774600   1.0246   79.45 -0.2297  0.0785  0.3082  1543.8338  0.180892 -424.185634 -424.176031 -424.175087 -424.220394  35.625 -1961.465122 -1974.103153 -1985.958053 -1820.395451
119460  gdb_119461                CCCC12CC(C)C1O2       4.78583    0.784240    0.756810   1.7008   86.72 -0.2426  0.0868  0.3294  1653.1758  0.204226 -388.270406 -388.260533 -388.259589 -388.305475  36.863 -2150.993548 -2165.239885 -2178.280777 -1997.002839
119461  gdb_119462                CCCC12CC(O)C1N2       4.81490    0.778790    0.746760   2.6038   83.08 -0.2443  0.0698  0.3140  1619.1456  0.193809 -404.313263 -404.303617 -404.302673 -404.348197  36.024 -2029.282530 -2042.782131 -2055.230027 -1881.584481
119462  gdb_119463                CCCC12CC(O)C1O2       4.89367    0.788360    0.762280   2.2257   79.04 -0.2463  0.0799  0.3262  1584.1738  0.181090 -424.196657 -424.187230 -424.186286 -424.231414  35.223 -1968.382154 -1981.130627 -1992.985527 -1827.310601
119463  gdb_119464                CCCC12CC1C(C)C2       4.50877    0.767860    0.731270   0.2516   93.89 -0.2404  0.0881  0.3285  1719.9193  0.228530 -352.342668 -352.332619 -352.331675 -352.377734  38.252 -2332.671836 -2348.585464 -2362.812348 -2165.564307
119464  gdb_119465                CCCC12CC1C(C)O2       4.23659    0.831850    0.777830   1.3727   86.98 -0.2267  0.0867  0.3135  1611.0101  0.204345 -388.265662 -388.255865 -388.254921 -388.300528  36.869 -2148.016645 -2162.310673 -2175.351565 -1993.898552
119465  gdb_119466                CCCC12CC1C(O)C2       4.65080    0.769790    0.733850   1.4413   86.66 -0.2435  0.0777  0.3212  1653.8159  0.205054 -388.268371 -388.258594 -388.257650 -388.303261  36.966 -2149.716567 -2164.023145 -2177.064037 -1995.613534
119466  gdb_119467                CCOC12CC1C(C)C2       4.77758    0.827700    0.787760   0.7713   87.19 -0.2380  0.0929  0.3309  1589.5012  0.204291 -388.261035 -388.251205 -388.250261 -388.296072  36.864 -2145.113161 -2159.386481 -2172.427373 -1991.102372
119467  gdb_119468                CCOC12CC1C(O)C2       4.91764    0.831960    0.792240   1.5768   79.98 -0.2377  0.0759  0.3136  1523.0444  0.180814 -424.186257 -424.176707 -424.175763 -424.221122  35.560 -1961.856060 -1974.527350 -1986.382250 -1820.852278
119468  gdb_119469                CCOC12CC1N(C)C2       4.97819    0.841810    0.799140   1.6300   84.28 -0.2032  0.0925  0.2958  1549.6755  0.192363 -404.290479 -404.280763 -404.279819 -404.325440  35.998 -2014.985365 -2028.441040 -2040.888936 -1867.304259
119469  gdb_119470                COCC12CC(C)C1N2       4.13654    0.875690    0.805730   0.8698   83.79 -0.2463  0.0827  0.3289  1535.4802  0.193438 -404.299691 -404.290031 -404.289087 -404.334577  35.565 -2020.765978 -2034.256794 -2046.704690 -1873.037809
119470  gdb_119471                COCC12CC(C)C1O2       4.46801    0.861860    0.799240   1.4621   80.17 -0.2481  0.0788  0.3268  1529.1163  0.180404 -424.180872 -424.171234 -424.170290 -424.215839  35.073 -1958.476924 -1971.092993 -1982.947893 -1817.537148
119471  gdb_119472                COCC12CC(O)C1N2       4.33354    0.878160    0.811290   2.1408   76.43 -0.2470  0.0689  0.3159  1468.1981  0.170067 -440.225322 -440.215950 -440.215006 -440.260012  34.211 -1837.765528 -1849.659334 -1860.921238 -1703.029306
119472  gdb_119473                COCC12CC(O)C1O2       4.63711    0.863130    0.802490   2.5846   72.46 -0.2490  0.0713  0.3203  1464.1456  0.157269 -460.106680 -460.097480 -460.096536 -460.141349  33.448 -1775.587544 -1786.700728 -1797.369636 -1647.575708
119473  gdb_119474                COCC12CC1C(C)C2       4.79948    0.826880    0.783530   1.1320   87.51 -0.2398  0.0874  0.3273  1585.0415  0.204728 -388.255050 -388.245226 -388.244282 -388.289999  36.450 -2141.357520 -2155.634605 -2168.675497 -1987.291510
119474  gdb_119475                COCC12CC1C(C)O2       5.09090    0.849960    0.802050   1.1669   80.21 -0.2288  0.0767  0.3055  1520.7995  0.180444 -424.175776 -424.166163 -424.165219 -424.210683  35.111 -1955.279138 -1967.910895 -1979.765795 -1814.301711
119475  gdb_119476                COCC12CC1C(O)C2       4.01491    0.889810    0.815800   1.4625   80.26 -0.2471  0.0764  0.3235  1480.6453  0.181326 -424.181613 -424.172108 -424.171163 -424.216293  35.137 -1958.941908 -1971.641436 -1983.495708 -1817.822037
119476  gdb_119477                COCC12CN1C(C)C2       4.90862    0.821390    0.780710   0.9447   83.73 -0.2286  0.0759  0.3045  1573.6805  0.193039 -404.294206 -404.284483 -404.283539 -404.329294  35.672 -2017.324091 -2030.775374 -2043.223270 -1869.722679
119477  gdb_119478                OCCC12CC(O)C1N2       4.91993    0.772310    0.740560   1.9524   75.48 -0.2456  0.0655  0.3112  1553.5968  0.170595 -440.233660 -440.224305 -440.223361 -440.268295  34.692 -1842.997698 -1854.902171 -1866.164075 -1708.226963
119478  gdb_119479                OCCC12CC(O)C1O2       4.99574    0.781770    0.755290   1.6513   71.52 -0.2505  0.0711  0.3216  1519.8656  0.157801 -460.116549 -460.107390 -460.106446 -460.151052  33.928 -1781.780430 -1792.919342 -1803.588250 -1653.664428
119479  gdb_119480                OCCC12CC1C(O)C2       4.77833    0.765690    0.731110   1.7528   79.23 -0.2466  0.0751  0.3216  1584.0326  0.181645 -424.188485 -424.178920 -424.177976 -424.223215  35.702 -1963.254150 -1975.916027 -1987.770927 -1822.165654
119480  gdb_119481                CCCC12CC1C1CC21       3.75931    0.932430    0.863460   0.3253   89.46 -0.2029  0.0860  0.2888  1480.1998  0.205510 -351.091484 -351.082476 -351.081531 -351.125449  35.350 -2175.394235 -2190.183995 -2203.224260 -2020.966781
119481  gdb_119482                CCCC12CC1C1CN21       3.67894    0.984770    0.900680   1.2807   86.28 -0.2160  0.0741  0.2900  1416.9691  0.193837 -367.132734 -367.123855 -367.122911 -367.166647  34.462 -2052.674810 -2066.656338 -2079.104234 -1904.592099
119482  gdb_119483                CCCC12CC1C1NC21       3.88466    0.930130    0.866050   1.6088   86.15 -0.2024  0.0804  0.2828  1456.3009  0.194015 -367.131547 -367.122689 -367.121745 -367.165429  34.537 -2051.929957 -2065.924663 -2078.372559 -1903.827793
119483  gdb_119484                CCCC12CC1C1OC21       3.95784    0.929000    0.866840   1.8976   82.04 -0.2250  0.0656  0.2906  1435.8363  0.181365 -387.016607 -387.007851 -387.006906 -387.050443  33.752 -1992.075011 -2005.245170 -2017.099443 -1850.681546
119484  gdb_119485                CCCC12CC1N1CC21       3.93726    0.925060    0.861710   1.6964   85.91 -0.2161  0.0716  0.2877  1461.8999  0.193892 -367.129920 -367.121051 -367.120106 -367.163818  34.388 -2050.909000 -2064.896803 -2077.344072 -1902.816876
119485  gdb_119486                CCCC12CN1C1CC21       3.70012    1.013150    0.922900   1.4559   85.64 -0.2151  0.0769  0.2920  1390.5093  0.193948 -367.131486 -367.122656 -367.121711 -367.165252  34.430 -2051.891679 -2065.903955 -2078.351224 -1903.716724
119486  gdb_119487                CCCC12NC1C1CC21       3.76326    0.966890    0.886370   1.8453   85.91 -0.2010  0.0831  0.2840  1431.2740  0.194050 -367.133206 -367.124348 -367.123404 -367.167115  34.535 -2052.970995 -2066.965700 -2079.413596 -1904.885773
119487  gdb_119488                CCCC12NC1C1NC21       4.02862    0.935880    0.873680   2.8543   82.91 -0.1967  0.0725  0.2692  1430.5877  0.182149 -383.163362 -383.154590 -383.153646 -383.197232  33.881 -1923.289985 -1936.449476 -1948.304376 -1781.557664
119488  gdb_119489                CCCC12NC1C1OC21       4.11036    0.934540    0.874300   3.3839   78.78 -0.2163  0.0585  0.2749  1410.3422  0.169543 -403.048263 -403.039604 -403.038660 -403.082074  33.067 -1863.335265 -1875.677112 -1886.939016 -1728.303486
119489  gdb_119490                CCCC12OC1C1CC21       3.90777    0.957220    0.884330   1.9811   81.99 -0.2254  0.0689  0.2944  1421.5280  0.181348 -387.020732 -387.011963 -387.011019 -387.054620  33.826 -1994.663486 -2007.825487 -2019.680387 -1853.302651
119490  gdb_119491                CCCC12OC1C1NC21       3.94879    0.959970    0.884570   3.3924   78.67 -0.2184  0.0610  0.2793  1398.9909  0.169495 -403.050053 -403.041369 -403.040425 -403.083935  33.155 -1864.458506 -1876.784665 -1888.046569 -1729.471280
119491  gdb_119492                CCCC12OC1C1OC21       4.21809    0.945830    0.884970   3.1663   75.05 -0.2463  0.0454  0.2917  1384.4361  0.156884 -422.934322 -422.925762 -422.924818 -422.968087  32.336 -1804.107200 -1815.622618 -1826.291526 -1675.784120
119492  gdb_119493                CCOC12CC1C1CC21       3.96003    1.009200    0.935840   0.8013   82.85 -0.2079  0.0871  0.2950  1363.0795  0.181305 -387.008940 -387.000189 -386.999245 -387.042712  33.940 -1987.263900 -2000.437196 -2012.292096 -1845.830274
119493  gdb_119494                CCOC12CC1C1NC21       4.11332    1.004260    0.937900   1.2175   79.54 -0.2074  0.0789  0.2863  1340.7523  0.169748 -403.048528 -403.039924 -403.038979 -403.082218  33.157 -1863.501555 -1875.877915 -1887.139191 -1728.393847
119494  gdb_119495                CCOC12CC1C1OC21       4.18837    1.002870    0.938530   1.2515   75.45 -0.2300  0.0638  0.2938  1320.8590  0.157103 -422.932941 -422.924439 -422.923494 -422.966605  32.371 -1803.240610 -1814.792424 -1825.460704 -1674.854151
119495  gdb_119496                CCOC12CC1N1CC21       4.16446    1.000210    0.933550   2.3808   79.44 -0.2191  0.0709  0.2900  1345.4662  0.169681 -403.046503 -403.037884 -403.036939 -403.080285  32.961 -1862.230849 -1874.597796 -1885.859073 -1727.180872
119496  gdb_119497                COCC12CC1C1CC21       4.67030    0.954950    0.900870   1.2317   83.05 -0.2037  0.0853  0.2889  1384.6246  0.181741 -387.003521 -386.994749 -386.993805 -387.037287  33.531 -1983.863428 -1997.023547 -2008.878447 -1842.426037
119497  gdb_119498                COCC12CC1C1CN21       3.19183    1.251240    1.073820   1.5557   78.64 -0.2202  0.0587  0.2789  1192.4944  0.170210 -403.042620 -403.033992 -403.033048 -403.076592  32.632 -1859.794231 -1872.155531 -1883.417435 -1724.863481
119498  gdb_119499                COCC12CC1C1NC21       3.71376    1.059670    0.956390   1.3676   79.76 -0.2044  0.0778  0.2822  1310.4491  0.170260 -403.044641 -403.036061 -403.035117 -403.078260  32.701 -1861.062427 -1873.453847 -1884.715751 -1725.910166
119499  gdb_119500                COCC12CC1C1OC21       3.77583    1.059030    0.958690   2.2308   75.60 -0.2288  0.0637  0.2925  1289.3539  0.157561 -422.929535 -422.921048 -422.920104 -422.963142  31.935 -1801.103315 -1812.664541 -1823.333449 -1672.681088
119500  gdb_119501                COCC12CC1N1CC21       4.06395    0.979230    0.908570   1.5205   79.81 -0.2215  0.0658  0.2873  1364.7202  0.170167 -403.041838 -403.033226 -403.032282 -403.075606  32.531 -1859.303519 -1871.674859 -1882.936763 -1724.244757
119501  gdb_119502                COCC12CN1C1CC21       3.70682    1.095070    0.974760   1.7672   79.55 -0.2175  0.0717  0.2893  1293.9895  0.169939 -403.043498 -403.034886 -403.033942 -403.077131  32.694 -1860.345184 -1872.716524 -1883.978428 -1725.201709
119502  gdb_119503                COCC12NC1C1CC21       4.13859    1.059670    1.039640   2.4594   78.41 -0.2029  0.0735  0.2763  1249.0424  0.170612 -403.044182 -403.035640 -403.034696 -403.077665  32.648 -1860.774401 -1873.189666 -1884.451570 -1725.536798
119503  gdb_119504                COCC12NC1C1NC21       5.03850    0.959650    0.909390   3.5804   76.36 -0.1962  0.0694  0.2656  1336.2641  0.158623 -419.075733 -419.067250 -419.066305 -419.109208  31.982 -1731.968766 -1743.531874 -1754.200154 -1603.103517
119504  gdb_119505                COCC12NC1C1OC21       5.11279    0.958990    0.909220   4.0339   72.23 -0.2155  0.0578  0.2733  1315.1395  0.145986 -438.960530 -438.952154 -438.951210 -438.993967  31.173 -1671.948785 -1682.690484 -1692.766396 -1549.797255
119505  gdb_119506                COCC12OC1C1CC21       3.93191    1.032780    0.940780   1.5632   75.75 -0.2277  0.0621  0.2898  1316.4159  0.157477 -422.931455 -422.922906 -422.921962 -422.965270  32.046 -1802.308132 -1813.830452 -1824.499360 -1674.016427
119506  gdb_119507                COCC12OC1C1NC21       3.96588    1.038440    0.942140   2.8478   72.42 -0.2198  0.0556  0.2754  1293.0149  0.145681 -438.961057 -438.952612 -438.951668 -438.994812  31.351 -1672.279482 -1682.977883 -1693.053795 -1550.327500
119507  gdb_119508                COCC12OC1C1OC21       4.02782    1.039110    0.944070   3.2161   68.32 -0.2502  0.0419  0.2921  1271.9365  0.133046 -458.844213 -458.835874 -458.834930 -458.877942  30.536 -1611.229759 -1621.106123 -1630.589039 -1495.999026
119508  gdb_119509                OCCC12CC1C1CC21       3.84168    0.929390    0.862380   1.1272   81.99 -0.2059  0.0780  0.2839  1413.2600  0.182153 -387.011592 -387.002816 -387.001871 -387.045322  34.067 -1988.928054 -2002.085662 -2013.939935 -1847.468072
119509  gdb_119510                OCCC12CC1C1CN21       3.74657    0.975880    0.895010   1.8623   78.60 -0.2190  0.0676  0.2867  1355.8244  0.170640 -403.053153 -403.044560 -403.043616 -403.086770  33.134 -1866.403784 -1878.787046 -1890.048950 -1731.250268
119510  gdb_119511                OCCC12CC1C1NC21       3.97391    0.926800    0.864980   1.2653   78.69 -0.2052  0.0747  0.2799  1389.2323  0.170634 -403.051757 -403.043125 -403.042181 -403.085417  33.260 -1865.527781 -1877.886571 -1889.148475 -1730.401248
119511  gdb_119512                OCCC12CC1C1OC21       4.05183    0.925430    0.865640   0.8911   74.61 -0.2283  0.0614  0.2897  1368.8499  0.157955 -422.936727 -422.928192 -422.927248 -422.970367  32.481 -1805.616359 -1817.147465 -1827.816373 -1677.214840
119512  gdb_119513                OCCC12CC1N1CC21       4.03389    0.921160    0.860190   2.5148   78.50 -0.2189  0.0671  0.2860  1395.2215  0.170467 -403.049885 -403.041230 -403.040286 -403.083607  33.121 -1864.353084 -1876.697441 -1887.959345 -1729.265457
119513  gdb_119514                OCCC12CN1C1CC21       3.78411    1.010430    0.922720   1.7084   78.23 -0.2181  0.0730  0.2911  1325.1890  0.170480 -403.051388 -403.042735 -403.041791 -403.085096  33.193 -1865.296230 -1877.641842 -1888.903746 -1730.199818
119514  gdb_119515                OCCC12NC1C1CC21       3.84857    0.965040    0.886020   2.4156   78.52 -0.2038  0.0733  0.2771  1363.9710  0.170643 -403.053030 -403.044385 -403.043441 -403.086784  33.255 -1866.326600 -1878.677232 -1889.939136 -1731.259053
119515  gdb_119516                OCCC12NC1C1NC21       4.11829    0.933560    0.873090   1.7940   75.47 -0.1995  0.0678  0.2673  1363.0904  0.158773 -419.083528 -419.074991 -419.074047 -419.117150  32.600 -1736.860198 -1748.389421 -1759.058329 -1608.087194
119516  gdb_119517                OCCC12NC1C1OC21       4.20423    0.931990    0.873480   2.1833   71.38 -0.2196  0.0547  0.2742  1343.0114  0.146157 -438.968326 -438.959902 -438.958958 -439.001883  31.785 -1676.840845 -1687.552424 -1697.628336 -1554.764617
119517  gdb_119518                OCCC12OC1C1CC21       3.99898    0.954610    0.883770   3.0666   74.64 -0.2284  0.0649  0.2933  1354.5580  0.157885 -422.940100 -422.931538 -422.930594 -422.973867  32.553 -1807.732947 -1819.247110 -1829.916018 -1679.411122
119518  gdb_119519                OCCC12OC1C1NC21       4.04443    0.956820    0.884190   4.4745   71.38 -0.2212  0.0574  0.2786  1332.0972  0.146017 -438.969324 -438.960849 -438.959905 -439.003072  31.885 -1677.467099 -1688.146675 -1698.222587 -1555.510725
119519  gdb_119520                OCCC12OC1C1OC21       4.31697    0.942410    0.883750   1.9999   67.62 -0.2499  0.0414  0.2912  1318.1408  0.133403 -458.854145 -458.845778 -458.844834 -458.887815  31.086 -1617.462178 -1627.320972 -1636.803888 -1502.194423
119520  gdb_119521                 CCCC12CC1C=CC2       3.96103    0.925070    0.841790   0.2455   90.70 -0.2223  0.0252  0.2475  1486.5568  0.206478 -351.163634 -351.154629 -351.153685 -351.197490  35.101 -2220.669010 -2235.460652 -2248.501544 -2066.173156
119521  gdb_119522                 CCCC12CC1N=CO2       4.24585    0.960660    0.876670   1.8710   78.89 -0.2413  0.0184  0.2597  1393.0454  0.171333 -403.154702 -403.146127 -403.145183 -403.188380  32.397 -1930.126695 -1942.521253 -1953.783157 -1795.011457
119522  gdb_119523                 CCCC12CC=CC1N2       4.16238    0.928760    0.845880   1.5011   86.97 -0.2240  0.0094  0.2334  1462.6339  0.195245 -367.207594 -367.198706 -367.197762 -367.241467  34.243 -2099.650134 -2113.626015 -2126.073911 -1951.542322
119523  gdb_119524                 CCCC12CC=CC1O2       4.31489    0.932950    0.850400   1.7205   83.14 -0.2414  0.0048  0.2461  1442.4517  0.182181 -387.089813 -387.080966 -387.080022 -387.123716  33.725 -2038.012435 -2051.125491 -2062.980391 -1896.661013
119524  gdb_119525                 CCOC12CC1C=CC2       4.08495    1.008850    0.915520   1.0040   84.16 -0.2267  0.0213  0.2480  1366.4899  0.182171 -387.081831 -387.073052 -387.072108 -387.115538  33.749 -2033.003658 -2046.159384 -2058.014284 -1891.529244
119525  gdb_119526                 COCC12CC1C=CC2       4.05186    0.988250    0.890940   0.9639   84.54 -0.2258  0.0235  0.2492  1382.6268  0.182723 -387.076834 -387.068072 -387.067128 -387.110610  33.261 -2029.867996 -2043.034390 -2054.889290 -1888.436880
119526  gdb_119527                 COCC12CC1N=CO2       4.32960    1.037470    0.953810   2.5229   72.21 -0.2425  0.0167  0.2592  1270.8385  0.147631 -439.064890 -439.056561 -439.055616 -439.098420  30.572 -1737.435624 -1748.206816 -1758.282101 -1615.342453
119527  gdb_119528                 COCC12CC=CC1N2       4.17367    0.999310    0.896200   1.4918   80.69 -0.2277  0.0083  0.2360  1357.4596  0.171449 -403.119686 -403.111050 -403.110106 -403.153400  32.431 -1908.153840 -1920.510120 -1931.772024 -1773.061192
119528  gdb_119529                 COCC12CC=CC1O2       4.31376    1.001750    0.898960   2.3347   76.90 -0.2442  0.0032  0.2475  1340.1700  0.158364 -423.000867 -422.992282 -422.991337 -423.034575  31.899 -1845.864787 -1857.364517 -1868.032797 -1717.505938
119529  gdb_119530                 OCCC12CC1C=CC2       4.04717    0.923260    0.841310   1.3531   83.34 -0.2248  0.0234  0.2482  1419.2265  0.183080 -387.083740 -387.074955 -387.074011 -387.117410  33.830 -2034.201573 -2047.353534 -2059.208434 -1892.703941
119530  gdb_119531                 OCCC12CC1N=CO2       4.34506    0.958990    0.876190   2.2313   71.54 -0.2442  0.0161  0.2603  1326.2860  0.147882 -439.074532 -439.066158 -439.065214 -439.108072  31.146 -1743.486066 -1754.229020 -1764.304932 -1621.399170
119531  gdb_119532                 OCCC12CC=CC1N2       4.24158    0.923670    0.840360   1.7214   79.39 -0.2272  0.0056  0.2328  1399.2853  0.172015 -403.128107 -403.119506 -403.118561 -403.161688  32.917 -1913.438093 -1925.816336 -1937.077612 -1778.261987
119532  gdb_119533                 OCCC12CC=CC1O2       4.39241    0.927840    0.844690   1.5726   75.62 -0.2439  0.0008  0.2448  1379.5915  0.158897 -423.010026 -423.001449 -423.000505 -423.043670  32.425 -1851.612142 -1863.116892 -1873.785800 -1723.213133
119533  gdb_119534                 CCCC12CC1CC2=O       2.99596    1.057510    0.868110   2.9659   84.05 -0.2364 -0.0052  0.2311  1416.4801  0.181669 -387.094343 -387.085060 -387.084116 -387.128965  34.569 -2040.855051 -2053.694512 -2065.549412 -1899.954807
119534  gdb_119535                 CCCC12CC1NC2=O       3.00877    1.060790    0.876960   3.4045   80.04 -0.2414  0.0111  0.2525  1388.6167  0.170698 -403.151867 -403.142794 -403.141850 -403.186285  33.732 -1928.347707 -1940.429765 -1951.691669 -1793.696826
119535  gdb_119536                 CCCC12CC1OC2=N       3.06322    1.055560    0.868910   2.4230   80.72 -0.2575  0.0217  0.2792  1393.1274  0.170304 -403.128585 -403.119560 -403.118616 -403.162876  33.681 -1913.738043 -1925.850221 -1937.112125 -1779.007468
119536  gdb_119537                 CCCC12CC1OC2=O       3.08575    1.055510    0.870450   4.0844   75.57 -0.2719  0.0036  0.2755  1374.9166  0.158291 -423.032065 -423.023177 -423.022233 -423.066373  32.647 -1865.441812 -1876.751407 -1887.420315 -1737.459469
119537  gdb_119538                 CCCC12CN1CC2=O       3.02319    1.067960    0.874480   2.0089   80.60 -0.2427 -0.0199  0.2228  1391.0490  0.170009 -403.131164 -403.122045 -403.121101 -403.165693  33.643 -1915.356388 -1927.409581 -1938.671485 -1780.775161
119538  gdb_119539                 CCCC12NC1CC2=O       3.04487    1.060020    0.869570   3.4487   80.43 -0.2339 -0.0135  0.2203  1397.0039  0.169895 -403.128923 -403.119714 -403.118770 -403.163531  33.987 -1913.950141 -1925.946858 -1937.208762 -1779.418486
119539  gdb_119540                 CCCC12OC1CC2=O       3.10417    1.061100    0.872760   2.5508   76.69 -0.2409 -0.0249  0.2160  1380.2799  0.157096 -423.012218 -423.003069 -423.002125 -423.046936  33.285 -1852.987641 -1864.133456 -1874.802364 -1725.262577
119540  gdb_119541                 CCNC12CC1OC2=N       3.14313    1.086700    0.893200   1.7651   77.76 -0.2305  0.0198  0.2503  1347.0448  0.159009 -419.167973 -419.159096 -419.158151 -419.202092  33.111 -1789.850196 -1801.166066 -1811.834346 -1661.389063
119541  gdb_119542                 CCNC12CC1OC2=O       3.17478    1.078960    0.890490   3.5840   72.65 -0.2345  0.0018  0.2363  1333.5176  0.146982 -439.071244 -439.062512 -439.061568 -439.105317  32.104 -1741.422816 -1751.941122 -1762.017034 -1619.670382
119542  gdb_119543                 CCOC12CC1CC2=O       3.03708    1.149280    0.928620   2.7053   77.64 -0.2304 -0.0104  0.2200  1314.8303  0.157362 -423.009589 -423.000533 -422.999589 -423.044169  33.181 -1851.337920 -1862.542093 -1873.211001 -1723.526260
119543  gdb_119544                 CCOC12CC1NC2=O       3.07041    1.145940    0.936480   3.2169   73.63 -0.2350  0.0049  0.2399  1290.1957  0.146464 -439.065830 -439.057012 -439.056068 -439.100079  32.321 -1738.025482 -1748.489823 -1758.565735 -1616.383490
119544  gdb_119545                 CCOC12CC1OC2=N       3.12648    1.146940    0.931470   2.1391   74.38 -0.2556  0.0162  0.2719  1290.8000  0.145970 -439.042387 -439.033588 -439.032644 -439.076632  32.311 -1723.314789 -1733.791052 -1743.866964 -1601.670287
119545  gdb_119546                 CCOC12CC1OC2=O       3.16209    1.136730    0.927720   3.9330   69.28 -0.2595 -0.0023  0.2572  1278.3935  0.133950 -458.945360 -458.936706 -458.935762 -458.979603  31.281 -1674.700412 -1684.379111 -1693.862027 -1559.792219
119546  gdb_119547                 COCC12CC1CC2=O       3.25217    1.062610    0.887080   2.6223   77.68 -0.2389 -0.0056  0.2332  1349.3927  0.157845 -423.005757 -422.996681 -422.995736 -423.040383  32.771 -1848.933306 -1860.124929 -1870.793209 -1721.150510
119547  gdb_119548                 COCC12CC1NC2=O       3.48556    1.033870    0.886690   3.0142   73.77 -0.2444  0.0108  0.2552  1333.3495  0.146992 -439.063197 -439.054372 -439.053428 -439.097470  31.888 -1736.373251 -1746.833199 -1756.909111 -1614.746319
119548  gdb_119549                 COCC12CC1OC2=N       2.77751    1.336510    1.023040   1.7465   73.53 -0.2538  0.0153  0.2691  1180.3998  0.146640 -439.038858 -439.030099 -439.029155 -439.073087  31.874 -1721.100310 -1731.601673 -1741.677585 -1599.445767
119549  gdb_119550                 COCC12CC1OC2=O       2.79122    1.347840    1.027300   3.0500   68.46 -0.2622 -0.0030  0.2592  1159.7397  0.134697 -458.942075 -458.933495 -458.932551 -458.976125  30.803 -1672.639045 -1682.364179 -1691.847095 -1557.609742
119550  gdb_119551                 COCC12CN1CC2=O       3.34756    1.063540    0.882010   1.6017   74.43 -0.2454 -0.0215  0.2238  1335.3394  0.146057 -439.041132 -439.032221 -439.031276 -439.075717  31.892 -1722.527265 -1732.933247 -1743.008531 -1601.096116
119551  gdb_119552                 COCC12NC1CC2=O       2.75530    1.346640    1.028160   2.9241   73.24 -0.2405 -0.0198  0.2207  1181.9582  0.146240 -439.038936 -439.029996 -439.029051 -439.073591  32.144 -1721.149255 -1731.537039 -1741.612324 -1599.762032
119552  gdb_119553                 COCC12OC1CC2=O       3.16505    1.122980    0.912150   3.4739   70.60 -0.2433 -0.0258  0.2175  1296.0189  0.133174 -458.919088 -458.910205 -458.909261 -458.953579  31.464 -1658.214495 -1667.749495 -1677.232411 -1543.461924
119553  gdb_119554                 OCCC12CC1CC2=O       3.03897    1.051870    0.864360   2.7055   76.52 -0.2418 -0.0100  0.2317  1354.7726  0.158347 -423.014972 -423.005930 -423.004985 -423.049419  33.297 -1854.715801 -1865.928759 -1876.597040 -1726.820682
119554  gdb_119555                 OCCC12CC1NC2=O       3.05252    1.054450    0.873070   3.0771   72.55 -0.2454  0.0063  0.2518  1327.0251  0.147470 -439.072282 -439.063493 -439.062549 -439.106381  32.425 -1742.074171 -1752.556708 -1762.632620 -1620.338052
119555  gdb_119556                 OCCC12CC1OC2=N       3.10793    1.049550    0.865030   1.9699   73.28 -0.2568  0.0169  0.2737  1331.2048  0.146978 -439.049139 -439.040352 -439.039408 -439.083259  32.416 -1727.551730 -1738.035523 -1748.111435 -1605.828789
119556  gdb_119557                 OCCC12CC1OC2=O       3.13255    1.047980    0.865760   3.0910   68.18 -0.2666 -0.0015  0.2651  1314.0565  0.134954 -458.952226 -458.943584 -458.942639 -458.986340  31.373 -1679.008889 -1688.695117 -1698.177406 -1564.019747
119557  gdb_119558                 OCCC12CN1CC2=O       3.06800    1.061200    0.870060   1.3529   73.13 -0.2482 -0.0250  0.2232  1330.3126  0.146641 -439.051132 -439.042250 -439.041305 -439.085512  32.376 -1728.802355 -1739.226535 -1749.301819 -1607.242567
119558  gdb_119559                 OCCC12NC1CC2=O       3.08797    1.054810    0.866030   3.1565   72.95 -0.2383 -0.0184  0.2199  1335.1659  0.146566 -439.049190 -439.040227 -439.039283 -439.083605  32.713 -1727.583733 -1737.957084 -1748.032996 -1606.045907
119559  gdb_119560                 OCCC12OC1CC2=O       3.15137    1.061130    0.873410   1.4675   69.27 -0.2442 -0.0281  0.2162  1314.7611  0.133627 -458.931975 -458.923022 -458.922078 -458.966552  32.047 -1666.301204 -1675.792277 -1685.275193 -1551.602599
119560  gdb_119561                  CC1CC2CC12CCO       2.80172    0.995880    0.853900   1.1688   85.86 -0.2443  0.0802  0.3245  1459.5839  0.205104 -388.262504 -388.252664 -388.251720 -388.297414  37.021 -2146.034972 -2160.302016 -2173.342909 -1991.944489
119561  gdb_119562                  CC1CC2NC12CCO       2.91594    1.003980    0.863780   0.7117   82.50 -0.2216  0.0741  0.2957  1428.0135  0.193748 -404.303531 -404.293852 -404.292908 -404.338263  36.234 -2023.175612 -2036.654506 -2049.102402 -1875.350807
119562  gdb_119563                  CC1CC2OC12CCO       2.98617    1.010890    0.866880   1.6871   78.52 -0.2465  0.0760  0.3225  1406.4947  0.181014 -424.190053 -424.180471 -424.179527 -424.224842  35.549 -1964.238084 -1976.889293 -1988.744193 -1823.186611
119563  gdb_119564                  CC1CN2CC12CCO       3.22565    0.925170    0.830250   2.0011   81.81 -0.2308  0.0773  0.3081  1482.9054  0.193723 -404.301049 -404.291379 -404.290435 -404.335843  36.085 -2021.618135 -2035.102676 -2047.550572 -1873.832235
119564  gdb_119565                  CC1OC2CC12CCO       2.95897    0.980640    0.848230   2.1213   78.52 -0.2296  0.0748  0.3043  1424.7310  0.180898 -424.181049 -424.171453 -424.170509 -424.215826  35.567 -1958.587993 -1971.230417 -1983.085317 -1817.528990
119565  gdb_119566                  CCCC12CC1CC2C       2.75946    0.997930    0.854630   0.2848   93.24 -0.2404  0.0818  0.3222  1525.4164  0.228543 -352.342223 -352.332178 -352.331234 -352.377266  38.275 -2332.392595 -2348.308733 -2362.535617 -2165.270633
119566  gdb_119567                  CCCC12CC1CC2O       2.87626    1.012730    0.872270   1.2985   86.45 -0.2437  0.0751  0.3187  1463.6146  0.205088 -388.268791 -388.259009 -388.258065 -388.303658  36.981 -2149.980121 -2164.283561 -2177.324453 -1995.862656
119567  gdb_119568                  CCCC12CC1OC2C       2.90889    0.984360    0.849710   1.8143   85.81 -0.2265  0.0756  0.3021  1490.0382  0.204329 -388.260956 -388.251145 -388.250201 -388.295897  36.834 -2145.063588 -2159.348830 -2172.389722 -1990.992558
119568  gdb_119569                  CCCC12CN1CC2O       2.88766    1.021140    0.874780   1.8089   82.72 -0.2300  0.0624  0.2923  1441.8570  0.193450 -404.307020 -404.297340 -404.296396 -404.341911  36.127 -2025.364991 -2038.843257 -2051.291153 -1877.639960
119569  gdb_119570                  CCCC12NC1CC2O       3.00875    1.017780    0.885950   2.5523   82.46 -0.2313  0.0706  0.3018  1429.0465  0.194226 -404.312948 -404.303539 -404.302595 -404.347448  35.735 -2029.084864 -2042.733185 -2055.181081 -1881.114477
119570  gdb_119571                  CCCC12OC1CC2C       2.94838    1.015280    0.871380   1.7148   86.06 -0.2429  0.0791  0.3220  1468.9788  0.204289 -388.269799 -388.259942 -388.258998 -388.304861  36.852 -2150.612650 -2164.869027 -2177.909919 -1996.617549
119571  gdb_119572                  CCCC12OC1CC2O       3.07592    1.029360    0.891800   1.8123   78.79 -0.2457  0.0770  0.3226  1405.6848  0.181217 -424.197338 -424.187929 -424.186985 -424.231991  35.192 -1968.809488 -1981.569256 -1993.424156 -1827.672673
119572  gdb_119573                  CCOC12CC1CC2C       2.83851    1.078920    0.917920   0.8233   86.61 -0.2398  0.0853  0.3251  1418.1769  0.204309 -388.261151 -388.251337 -388.250393 -388.296110  36.875 -2145.185952 -2159.469312 -2172.510204 -1991.126218
119573  gdb_119574                  CCOC12CC1CC2O       2.93369    1.095910    0.936040   1.0731   79.82 -0.2391  0.0744  0.3135  1358.4285  0.180799 -424.187396 -424.177806 -424.176861 -424.222323  35.625 -1962.570793 -1975.216982 -1987.071254 -1821.605916
119574  gdb_119575                  CCOC12CC1OC2C       3.01453    1.057880    0.911750   2.1448   79.33 -0.2285  0.0783  0.3068  1385.7420  0.180025 -424.177869 -424.168278 -424.167334 -424.212750  35.477 -1956.592515 -1969.238076 -1981.092976 -1815.598773
119575  gdb_119576                  COCC12CC1CC2C       3.23429    0.976690    0.870970   1.1972   87.01 -0.2399  0.0888  0.3286  1470.8737  0.204762 -388.254763 -388.244949 -388.244005 -388.289710  36.445 -2141.177425 -2155.460785 -2168.501677 -1987.110160
119576  gdb_119577                  COCC12CC1CC2O       2.92445    1.098210    0.933070   2.4762   79.96 -0.2480  0.0730  0.3209  1350.9994  0.181442 -424.182657 -424.173144 -424.172199 -424.217544  35.033 -1959.597028 -1972.291535 -1984.145807 -1818.607051
119577  gdb_119578                  COCC12CC1OC2C       2.78915    1.067510    0.948010   2.6121   79.71 -0.2271  0.0810  0.3081  1371.7600  0.180490 -424.173699 -424.164117 -424.163172 -424.208533  35.060 -1953.975802 -1966.627011 -1978.481284 -1812.952567
119578  gdb_119579                  COCC12CN1CC2C       2.66645    1.100880    0.961470   1.8832   83.16 -0.2286  0.0846  0.3132  1377.6403  0.193235 -404.294087 -404.284435 -404.283491 -404.328874  35.551 -2017.249417 -2030.745253 -2043.193149 -1869.459125
119579  gdb_119580                  COCC12CN1CC2O       2.92501    1.101350    0.930870   2.1570   76.04 -0.2364  0.0585  0.2949  1335.7260  0.169715 -440.219254 -440.209816 -440.208872 -440.254257  34.234 -1833.957803 -1845.810193 -1857.072097 -1699.417991
119580  gdb_119581                  COCC12NC1CC2C       2.91663    1.079160    0.916970   2.5816   83.87 -0.2245  0.0711  0.2955  1392.1935  0.193269 -404.295014 -404.285330 -404.284386 -404.329932  35.698 -2017.831118 -2031.306874 -2043.754770 -1870.123030
119581  gdb_119582                  COCC12NC1CC2O       2.71887    1.318130    1.055950   2.0868   75.34 -0.2396  0.0644  0.3040  1198.3192  0.170851 -440.224075 -440.215110 -440.214166 -440.258040  33.726 -1836.983024 -1849.132226 -1860.394130 -1701.791858
119582  gdb_119583                  COCC12OC1CC2C       2.79369    1.062960    0.945520   1.5135   79.60 -0.2479  0.0792  0.3271  1378.5857  0.180378 -424.180955 -424.171299 -424.170355 -424.216004  35.102 -1958.529008 -1971.133781 -1982.988681 -1817.640687
119583  gdb_119584                  COCC12OC1CC2O       2.92727    1.054450    0.953840   1.9246   72.35 -0.2484  0.0711  0.3196  1330.3600  0.157340 -460.107180 -460.097972 -460.097028 -460.141876  33.432 -1775.901298 -1787.009463 -1797.678371 -1647.906405
119584  gdb_119585                  OCCC12CC1CC2O       2.91874    1.013320    0.872860   1.4078   79.01 -0.2477  0.0722  0.3200  1396.0961  0.181707 -424.189336 -424.179766 -424.178822 -424.224046  35.716 -1963.788160 -1976.446900 -1988.301800 -1822.687114
119585  gdb_119586                  OCCC12CN1CC2O       2.93095    1.020930    0.875130   2.6876   75.33 -0.2329  0.0591  0.2919  1375.0265  0.170033 -440.226927 -440.217462 -440.216518 -440.261673  34.853 -1838.772680 -1850.608127 -1861.870031 -1704.071598
119586  gdb_119587                  OCCC12NC1CC2O       3.05466    1.019170    0.886900   1.4708   75.08 -0.2345  0.0696  0.3041  1361.2843  0.170789 -440.233249 -440.224038 -440.223094 -440.267648  34.473 -1842.739792 -1854.734626 -1865.996530 -1707.820964
119587  gdb_119588                  OCCC12OC1CC2O       3.12194    1.029670    0.892360   0.5711   71.39 -0.2491  0.0727  0.3217  1339.0802  0.157787 -460.117340 -460.108139 -460.107195 -460.151869  33.921 -1782.276790 -1793.389347 -1804.058255 -1654.177102
119588  gdb_119589                 CCCC12CC1CC=C2       3.96576    0.912260    0.835110   0.1485   91.41 -0.2227  0.0250  0.2477  1507.6557  0.206462 -351.163606 -351.154554 -351.153610 -351.197540  35.176 -2220.651440 -2235.413589 -2248.454481 -2066.204532
119589  gdb_119590                 CCCC12CC1OC=N2       4.27886    0.943080    0.864290   1.2530   78.96 -0.2427  0.0171  0.2598  1407.1280  0.171313 -403.153238 -403.144669 -403.143725 -403.186890  32.419 -1929.208022 -1941.606345 -1952.868249 -1794.076469
119590  gdb_119591                 CCCC12NC1CC=C2       4.14703    0.919970    0.839510   1.5384   87.78 -0.2257  0.0196  0.2453  1480.9320  0.195041 -367.203958 -367.195051 -367.194106 -367.237791  34.374 -2097.368511 -2111.332469 -2123.779738 -1949.235599
119591  gdb_119592                 CCCC12OC1CC=C2       4.31336    0.927530    0.846130   1.6686   83.91 -0.2410  0.0064  0.2475  1457.2289  0.182175 -387.090147 -387.081277 -387.080333 -387.124119  33.743 -2038.222023 -2051.320646 -2063.175546 -1896.913899
119592  gdb_119593                 CCOC12CC1CC=C2       4.08823    0.994680    0.908520   0.8691   84.74 -0.2265  0.0208  0.2472  1385.4815  0.182163 -387.081337 -387.072509 -387.071565 -387.115264  33.773 -2032.693669 -2045.818647 -2057.673547 -1891.357307
119593  gdb_119594                 COCC12CC1CC=C2       4.03183    0.997170    0.920520   0.9657   84.88 -0.2235  0.0233  0.2469  1367.3407  0.182761 -387.076749 -387.067963 -387.067019 -387.110474  33.322 -2029.814657 -2042.965991 -2054.820891 -1888.351539
119594  gdb_119595                 COCC12CC1OC=N2       3.81487    1.160120    1.023900   0.9752   71.65 -0.2438  0.0113  0.2552  1186.8152  0.147626 -439.063428 -439.055090 -439.054146 -439.097271  30.635 -1736.518206 -1747.283750 -1757.359662 -1614.621445
119595  gdb_119596                 COCC12CN1CC=C2       4.09357    1.001660    0.905370   0.6511   81.38 -0.2192  0.0145  0.2337  1360.8481  0.170946 -403.113507 -403.104836 -403.103892 -403.147321  32.436 -1904.276462 -1916.610779 -1927.872683 -1769.246565
119596  gdb_119597                 COCC12NC1CC=C2       3.51113    1.117240    1.042190   2.4042   79.95 -0.2264  0.0164  0.2428  1244.8985  0.171593 -403.114821 -403.106176 -403.105232 -403.148564  32.517 -1905.101009 -1917.451641 -1928.713545 -1770.026559
119597  gdb_119598                 COCC12OC1CC=C2       4.29819    0.995690    0.893240   2.3812   77.57 -0.2429  0.0057  0.2487  1355.5159  0.158371 -423.000958 -422.992369 -422.991425 -423.034675  31.894 -1845.921890 -1857.419110 -1868.088018 -1717.568689
119598  gdb_119599                 OCCC12CC1CC=C2       4.05548    0.910080    0.834410   1.2006   83.94 -0.2251  0.0227  0.2478  1439.8574  0.183040 -387.083683 -387.074842 -387.073898 -387.117457  33.916 -2034.165805 -2047.282625 -2059.137526 -1892.733434
119599  gdb_119600                 OCCC12CC1OC=N2       4.37197    0.935870    0.858200   1.4630   71.39 -0.2471  0.0123  0.2594  1344.7041  0.147987 -439.073715 -439.065379 -439.064434 -439.107233  31.147 -1742.973391 -1753.740190 -1763.815475 -1620.872690
119600  gdb_119601                 OCCC12CN1CC=C2       4.13926    0.928760    0.851450   2.5728   80.46 -0.2180  0.0124  0.2304  1401.6883  0.171187 -403.120828 -403.112114 -403.111169 -403.154630  33.026 -1908.870455 -1921.177789 -1932.439066 -1773.833029
119601  gdb_119602                 OCCC12NC1CC=C2       4.23896    0.918480    0.839240   0.5590   80.33 -0.2285  0.0170  0.2456  1412.8536  0.171651 -403.124002 -403.115323 -403.114379 -403.157626  33.095 -1910.862169 -1923.191466 -1934.453370 -1775.713046
119602  gdb_119603                 OCCC12OC1CC=C2       4.39437    0.922140    0.840350   1.9690   76.26 -0.2452  0.0016  0.2467  1394.1463  0.158912 -423.010285 -423.001696 -423.000751 -423.043950  32.440 -1851.774666 -1863.271886 -1873.940167 -1723.388835
119603  gdb_119604                  CCCC12CC1CCC2       3.78443    0.883650    0.813720   0.1526   92.73 -0.2514  0.0865  0.3379  1571.8886  0.230561 -352.373187 -352.363793 -352.362849 -352.407507  36.588 -2351.822783 -2368.147430 -2382.374314 -2184.247132
119604  gdb_119605                  CCCC12CC1CCO2       3.83242    0.931430    0.852390   1.1889   85.81 -0.2241  0.0862  0.3103  1490.3614  0.206277 -388.292225 -388.283015 -388.282071 -388.326435  35.233 -2164.685167 -2179.347542 -2192.388434 -2010.155428
119605  gdb_119606                  CCCC12CC1COC2       3.93911    0.891620    0.822580   1.6026   85.73 -0.2467  0.0858  0.3325  1516.1523  0.206485 -388.292710 -388.283507 -388.282562 -388.327029  34.967 -2164.989509 -2179.656277 -2192.696541 -2010.528168
119606  gdb_119607                  CCCC12CC1OCC2       3.98840    0.881330    0.815090   1.5099   85.18 -0.2233  0.0852  0.3085  1524.7976  0.206310 -388.288083 -388.278858 -388.277913 -388.322393  35.180 -2162.086025 -2176.738987 -2189.779252 -2007.619037
119607  gdb_119608                  CCCC12CC1OCO2       4.04751    0.928380    0.853010   1.0669   78.31 -0.2263  0.0875  0.3139  1445.1206  0.182059 -424.209513 -424.200502 -424.199558 -424.243644  33.770 -1976.449410 -1989.458926 -2001.313826 -1834.985036
119608  gdb_119609                  CCCC12CCCC1O2       4.10092    0.897200    0.826130   1.6803   85.56 -0.2507  0.0886  0.3394  1521.1734  0.206353 -388.304617 -388.295391 -388.294447 -388.338898  35.173 -2172.461258 -2187.113594 -2200.154486 -2017.976073
119609  gdb_119610                  CCCC12COCC1N2       4.13111    0.897770    0.828360   1.1826   82.13 -0.2433  0.0856  0.3289  1489.7426  0.195521 -404.337329 -404.328342 -404.327397 -404.371425  33.935 -2044.384161 -2058.297291 -2070.744559 -1896.160261
119610  gdb_119611                  CCCC12COCC1O2       4.24530    0.903940    0.830670   2.3543   78.74 -0.2513  0.0828  0.3342  1471.0877  0.182234 -424.218363 -424.209336 -424.208392 -424.252630  33.504 -1982.002864 -1995.002341 -2006.857241 -1840.623832
119611  gdb_119612                  CCOC12CC1CCC2       3.89966    0.961220    0.883880   0.8995   86.12 -0.2408  0.0902  0.3311  1448.0769  0.206376 -388.292023 -388.282892 -388.281947 -388.326083  35.192 -2164.558410 -2179.270359 -2192.310623 -2009.934545
119612  gdb_119613                  CCOC12CC1COC2       4.07074    0.968170    0.892540   1.3575   79.14 -0.2477  0.0884  0.3361  1395.2493  0.182371 -424.209474 -424.200550 -424.199606 -424.243483  33.550 -1976.424937 -1989.489047 -2001.343947 -1834.884007
119613  gdb_119614                  CCOC12CC1OCC2       4.11004    0.959950    0.886110   2.1293   78.67 -0.2261  0.0887  0.3148  1401.6762  0.182089 -424.205615 -424.196651 -424.195707 -424.239637  33.801 -1974.003379 -1987.042389 -1998.897289 -1832.470607
119614  gdb_119615                  COCC12CC1CCC2       3.85889    0.942530    0.861020   0.9727   86.53 -0.2489  0.0853  0.3342  1464.6215  0.206805 -388.286484 -388.277349 -388.276405 -388.320640  34.759 -2161.082638 -2175.792076 -2188.832968 -2006.519013
119615  gdb_119616                  COCC12CC1CCO2       3.99078    0.992480    0.915420   0.6641   79.14 -0.2255  0.0875  0.3130  1373.9174  0.182515 -424.203657 -424.194669 -424.193725 -424.237781  33.433 -1972.774717 -1985.798666 -1997.653566 -1831.305950
119616  gdb_119617                  COCC12CC1COC2       4.00228    0.954600    0.872430   2.3694   79.58 -0.2487  0.0814  0.3301  1407.8505  0.182745 -424.205610 -424.196673 -424.195729 -424.239744  33.126 -1974.000242 -1987.056194 -1998.911094 -1832.537751
119617  gdb_119618                  COCC12CC1OCC2       4.07389    0.939460    0.862110   1.4424   79.11 -0.2286  0.0835  0.3122  1418.5313  0.182580 -424.201071 -424.192112 -424.191168 -424.235208  33.333 -1971.151979 -1984.194126 -1996.049026 -1829.691370
119618  gdb_119619                  COCC12CC1OCO2       4.17467    1.000340    0.925890   1.4873   71.80 -0.2273  0.0789  0.3063  1322.4349  0.158350 -460.120714 -460.111957 -460.111013 -460.154662  31.950 -1784.394005 -1795.785176 -1806.454084 -1655.929735
119619  gdb_119620                  COCC12CCCC1N2       3.96047    0.955160    0.866460   1.6329   82.87 -0.2398  0.0779  0.3176  1438.0177  0.195596 -404.330457 -404.321482 -404.320538 -404.364438  33.879 -2040.071920 -2053.992579 -2066.440475 -1891.775855
119620  gdb_119621                  COCC12CCCC1O2       4.11233    0.959950    0.870940   2.3245   79.32 -0.2527  0.0825  0.3352  1417.5327  0.182474 -424.215826 -424.206868 -424.205924 -424.249877  33.368 -1980.410874 -1993.453648 -2005.308548 -1838.896299
119621  gdb_119622                  COCC12CN1CCC2       3.90544    0.965580    0.878690   0.7778   82.77 -0.2285  0.0822  0.3107  1425.5586  0.195041 -404.324031 -404.314998 -404.314054 -404.358224  33.940 -2036.039547 -2049.923811 -2062.371707 -1887.876514
119622  gdb_119623                  COCC12COCC1N2       4.12688    0.968380    0.879440   1.9807   75.90 -0.2466  0.0808  0.3274  1379.9095  0.171659 -440.249294 -440.240558 -440.239614 -440.283220  32.148 -1852.808174 -1865.101075 -1876.362979 -1717.592534
119623  gdb_119624                  COCC12COCC1O2       4.23230    0.972150    0.878840   3.2984   72.53 -0.2527  0.0725  0.3252  1365.2547  0.158346 -460.129160 -460.120395 -460.119451 -460.163190  31.712 -1789.693946 -1801.080097 -1811.749005 -1661.281132
119624  gdb_119625                  OCCC12CC1CCC2       3.85842    0.881570    0.812720   1.3057   85.34 -0.2548  0.0813  0.3361  1503.2559  0.207149 -388.293380 -388.284190 -388.283246 -388.327556  35.332 -2165.409940 -2180.084865 -2193.125757 -2010.858866
119625  gdb_119626                  OCCC12CC1CCO2       3.91016    0.930030    0.851560   1.3405   78.37 -0.2269  0.0821  0.3090  1422.4967  0.182868 -424.212405 -424.203393 -424.202449 -424.246483  33.985 -1978.264166 -1991.273055 -2003.127955 -1836.766534
119626  gdb_119627                  OCCC12CC1COC2       4.02301    0.889110    0.821520   1.1945   78.40 -0.2490  0.0760  0.3250  1447.6993  0.183087 -424.212771 -424.203793 -424.202848 -424.246882  33.694 -1978.493834 -1991.524058 -2003.378331 -1837.016910
119627  gdb_119628                  OCCC12CC1OCC2       4.07166    0.879000    0.813970   2.3609   77.88 -0.2260  0.0775  0.3035  1456.1947  0.182920 -424.208119 -424.199118 -424.198174 -424.242221  33.905 -1975.574662 -1988.590454 -2000.445354 -1834.092090
119628  gdb_119629                  OCCC12CC1OCO2       4.12954    0.920990    0.847030   0.5661   70.81 -0.2300  0.0763  0.3063  1382.1485  0.158750 -460.129810 -460.121053 -460.120109 -460.163743  32.484 -1790.101827 -1801.492998 -1812.161906 -1661.628144
119629  gdb_119630                  OCCC12CCCC1N2       4.01080    0.885560    0.813180   2.0110   81.51 -0.2373  0.0729  0.3102  1481.0835  0.196017 -404.338908 -404.329888 -404.328944 -404.372985  34.444 -2045.374998 -2059.267420 -2071.715316 -1897.139175
119630  gdb_119631                  OCCC12CCCC1O2       4.18854    0.894600    0.825130   1.3273   78.17 -0.2539  0.0791  0.3330  1453.1600  0.182880 -424.224564 -424.215524 -424.214580 -424.258772  33.934 -1985.894048 -1998.885366 -2010.740266 -1844.477992
119631  gdb_119632                  OCCC12CN1CCC2       3.92980    0.899240    0.827590   2.7161   81.81 -0.2266  0.0793  0.3059  1466.0904  0.195364 -404.331240 -404.322179 -404.321235 -404.365385  34.490 -2040.563259 -2054.429953 -2066.877849 -1892.370106
119632  gdb_119633                  OCCC12COCC1N2       4.20775    0.891890    0.822250   1.4645   74.58 -0.2456  0.0775  0.3232  1425.8550  0.172187 -440.257653 -440.248906 -440.247962 -440.291582  32.661 -1858.053521 -1870.339520 -1881.601424 -1722.839765
119633  gdb_119634                  OCCC12COCC1O2       4.34033    0.901090    0.829780   1.2390   71.42 -0.2539  0.0729  0.3268  1403.1121  0.158736 -460.138177 -460.129335 -460.128390 -460.172377  32.266 -1795.352195 -1806.690027 -1817.358308 -1667.046057
119634  gdb_119635              CCCC12CC3C(C1)C23       4.23972    0.947570    0.909150   0.2551   89.18 -0.2414  0.0832  0.3246  1422.1789  0.206422 -351.114459 -351.105789 -351.104845 -351.148074  34.145 -2189.811255 -2204.813112 -2217.854004 -2035.164172
119635  gdb_119636              CCCC12CC3C(C1)N23       4.29637    0.963670    0.921690   1.7000   85.41 -0.2380  0.0752  0.3132  1390.0950  0.194983 -367.167042 -367.158458 -367.157513 -367.200731  33.192 -2074.203389 -2088.370032 -2100.817301 -1925.980116
119636  gdb_119637              CCCC12CC3C(O1)C23       4.42172    0.981680    0.943920   1.4773   81.92 -0.2261  0.0783  0.3044  1356.1281  0.182210 -387.032088 -387.023656 -387.022712 -387.065463  32.802 -2001.789478 -2015.162950 -2027.017850 -1860.106731
119637  gdb_119638                CCCC12CC3C1N3C2       4.38978    0.941270    0.905590   1.9852   85.15 -0.2307  0.0734  0.3041  1405.6744  0.194867 -367.152584 -367.144035 -367.143091 -367.186137  33.199 -2065.130864 -2079.319470 -2091.767366 -1916.822249
119638  gdb_119639              CCOC12CC3C(C1)C23       4.33224    1.037460    0.990190   0.7157   82.52 -0.2309  0.0885  0.3194  1305.2828  0.182397 -387.035524 -387.027133 -387.026189 -387.068915  32.671 -2003.945599 -2017.344799 -2029.199699 -1862.272892
119639  gdb_119640                CCOC12CC3C1N3C2       4.48523    1.030680    0.986210   2.0678   78.68 -0.2237  0.0764  0.3001  1288.9305  0.170742 -403.072888 -403.064582 -403.063637 -403.106412  31.740 -1878.787674 -1891.351032 -1902.612308 -1743.575800
119640  gdb_119641              COCC12CC3C(C1)C23       4.36721    1.011390    0.966750   1.1765   82.98 -0.2430  0.0800  0.3230  1320.1242  0.182668 -387.026546 -387.018100 -387.017155 -387.060108  32.322 -1998.311823 -2011.676510 -2023.530782 -1856.746420
119641  gdb_119642              COCC12CC3C(C1)N23       4.42966    1.028700    0.979890   0.9918   79.06 -0.2419  0.0679  0.3098  1289.1140  0.171247 -403.078063 -403.069694 -403.068750 -403.111737  31.372 -1882.035033 -1894.558858 -1905.820762 -1746.917285
119642  gdb_119643              COCC12CC3C(O1)C23       4.24946    1.064720    0.997690   1.1866   75.31 -0.2292  0.0743  0.3035  1257.4173  0.158281 -422.942284 -422.934038 -422.933094 -422.975782  31.038 -1809.103427 -1820.815882 -1831.484790 -1680.612802
119643  gdb_119644                COCC12CC3C1N3C2       4.19664    1.049260    0.980730   2.7981   79.18 -0.2326  0.0825  0.3151  1285.5184  0.171122 -403.065456 -403.057185 -403.056241 -403.098750  31.382 -1874.124027 -1886.709347 -1897.971252 -1738.767826
119644  gdb_119645              OCCC12CC3C(C1)C23       4.32913    0.945290    0.907890   1.0763   81.80 -0.2437  0.0800  0.3237  1356.4270  0.183020 -387.034269 -387.025809 -387.024865 -387.067715  32.881 -2003.158075 -2016.513977 -2028.368877 -1861.519881
119645  gdb_119646              OCCC12CC3C(C1)N23       4.38848    0.961430    0.920520   2.9579   78.06 -0.2405  0.0724  0.3130  1324.8904  0.171520 -403.086270 -403.077884 -403.076940 -403.119820  31.940 -1887.184999 -1899.698156 -1910.960060 -1751.989440
119646  gdb_119647              OCCC12CC3C(O1)C23       4.50959    0.975570    0.937150   2.0029   74.33 -0.2314  0.0736  0.3050  1295.0265  0.158937 -422.952052 -422.943883 -422.942939 -422.985203  31.503 -1815.232935 -1826.993709 -1837.662617 -1686.524564
119647  gdb_119648                OCCC12CC3C1N3C2       4.48660    0.938590    0.903890   2.0482   77.85 -0.2332  0.0716  0.3048  1340.0492  0.171430 -403.072263 -403.063922 -403.062977 -403.105669  31.934 -1878.395481 -1890.936876 -1902.198152 -1743.109560
119648  gdb_119649                CCCC12CC3C1CC23       3.60621    1.013470    0.918610   0.2200   90.55 -0.2770  0.0929  0.3699  1407.6080  0.206059 -351.090580 -351.081896 -351.080952 -351.124373  33.903 -2174.826967 -2189.820040 -2202.860932 -2020.291581
119649  gdb_119650                CCCC12CC3C1CN23       3.68565    1.047020    0.952050   1.5320   87.00 -0.2254  0.0923  0.3177  1356.6467  0.194409 -367.124190 -367.115638 -367.114694 -367.157789  33.173 -2047.313373 -2061.500097 -2073.947993 -1899.033624
119650  gdb_119651                CCCC12CC3C1OC23       3.69635    1.011080    0.912830   1.8756   82.62 -0.2286  0.0797  0.3083  1375.6676  0.181782 -387.003842 -386.995330 -386.994386 -387.037538  32.694 -1984.064859 -1997.388130 -2009.243030 -1842.583542
119651  gdb_119652                CCCC12CN3C1CC23       3.76423    0.996950    0.910800   2.0050   86.53 -0.2246  0.0845  0.3090  1397.9911  0.194263 -367.122091 -367.113458 -367.112514 -367.155979  33.225 -2045.996232 -2060.132127 -2072.580023 -1897.897833
119652  gdb_119653                CCCC12NC3C1NC23       3.75127    1.020280    0.926260   1.2840   83.05 -0.2216  0.0666  0.2883  1363.2470  0.183304 -383.160310 -383.151867 -383.150923 -383.193922  32.500 -1921.374827 -1934.740769 -1946.595669 -1779.480610
119653  gdb_119654                CCCC12NC3C1OC23       3.80144    1.012070    0.918810   1.5926   78.94 -0.2341  0.0579  0.2919  1352.7814  0.170238 -403.037344 -403.028946 -403.028001 -403.070962  32.039 -1856.483494 -1868.989121 -1880.250397 -1721.330606
119654  gdb_119655                CCCC12OC3C1CC23       3.81771    1.023690    0.938970   1.6055   82.82 -0.2272  0.0878  0.3150  1358.3757  0.181789 -387.007810 -386.999314 -386.998370 -387.041419  32.747 -1986.554815 -1999.888126 -2011.743026 -1845.018905
119655  gdb_119656                CCCC12OC3C1NC23       3.86001    1.024350    0.936470   0.9405   79.28 -0.2348  0.0621  0.2969  1340.6610  0.170197 -403.039843 -403.031444 -403.030500 -403.073440  32.076 -1858.051639 -1870.556638 -1881.818542 -1722.885573
119656  gdb_119657                CCCC12OC3C1OC23       3.92307    1.014390    0.928010   0.6354   75.32 -0.2424  0.0544  0.2969  1330.9769  0.157084 -422.916021 -422.907670 -422.906725 -422.949634  31.600 -1792.623158 -1804.269725 -1814.938006 -1664.204696
119657  gdb_119658                CCOC12CC3C1CC23       3.66734    1.123220    1.002750   1.0164   83.81 -0.2442  0.0983  0.3425  1287.7070  0.182264 -387.013634 -387.005258 -387.004314 -387.047155  32.350 -1990.209427 -2003.618039 -2015.472939 -1848.618296
119658  gdb_119659                CCOC12CC3C1OC23       3.79359    1.109770    0.989620   2.5353   76.07 -0.2272  0.0788  0.3060  1263.0588  0.157792 -422.923819 -422.915590 -422.914646 -422.957386  31.184 -1797.516473 -1809.239596 -1819.908504 -1669.069146
119659  gdb_119660                CCOC12CN3C1CC23       3.82865    1.102620    0.992490   1.8678   80.16 -0.2413  0.0871  0.3284  1279.1933  0.170513 -403.047441 -403.039125 -403.038181 -403.081050  31.611 -1862.819452 -1875.376535 -1886.638439 -1727.660916
119660  gdb_119661                COCC12CC3C1CC23       3.69622    1.085540    0.979040   0.9825   84.36 -0.2520  0.0880  0.3399  1305.6578  0.182348 -387.002227 -386.993813 -386.992868 -387.035796  32.054 -1983.051432 -1996.436199 -2008.290471 -1841.490421
119661  gdb_119662                COCC12CC3C1CN23       3.69441    1.195940    1.030190   1.9388   80.69 -0.2244  0.0806  0.3050  1226.0881  0.170749 -403.034257 -403.025982 -403.025038 -403.067566  31.339 -1854.546374 -1867.129184 -1878.391088 -1719.199585
119662  gdb_119663                COCC12CC3C1OC23       3.78544    1.084780    0.973810   1.7386   76.37 -0.2317  0.0789  0.3106  1272.5840  0.158036 -422.915131 -422.906868 -422.905924 -422.948682  30.868 -1792.064675 -1803.766463 -1814.435371 -1663.607308
119663  gdb_119664                COCC12CN3C1CC23       3.86013    1.067240    0.970730   2.6180   80.32 -0.2271  0.0809  0.3081  1295.6101  0.170545 -403.033173 -403.024809 -403.023865 -403.066835  31.390 -1853.866154 -1866.393116 -1877.655020 -1718.740876
119664  gdb_119665                COCC12NC3C1NC23       3.84539    1.096370    0.991560   0.5392   76.75 -0.2233  0.0676  0.2909  1258.7222  0.159595 -419.071659 -419.063473 -419.062529 -419.105088  30.666 -1729.412294 -1741.161772 -1751.830680 -1600.518180
119665  gdb_119666                COCC12NC3C1OC23       3.89954    1.087040    0.983390   1.3028   72.64 -0.2357  0.0592  0.2949  1248.1338  0.146483 -438.948462 -438.940310 -438.939366 -438.981936  30.221 -1664.376006 -1675.258267 -1685.334179 -1542.247695
119666  gdb_119667                COCC12OC3C1CC23       3.57661    1.199100    1.020790   1.3931   76.08 -0.2298  0.0649  0.2948  1216.5921  0.158085 -422.916294 -422.908017 -422.907073 -422.949935  30.914 -1792.794468 -1804.487471 -1815.156379 -1664.393576
119667  gdb_119668                COCC12OC3C1NC23       3.87503    1.101940    0.999440   1.2190   72.97 -0.2368  0.0599  0.2967  1240.5018  0.146354 -438.948091 -438.939937 -438.938993 -438.981543  30.254 -1664.143200 -1675.024206 -1685.100118 -1542.001084
119668  gdb_119669                COCC12OC3C1OC23       3.93714    1.091210    0.990560   1.2907   69.01 -0.2448  0.0521  0.2969  1230.6979  0.133194 -458.823991 -458.815876 -458.814932 -458.857477  29.797 -1598.540272 -1608.557198 -1618.040114 -1483.157055
119669  gdb_119670                OCCC12CC3C1CC23       3.66937    1.013100    0.918520   1.2930   83.20 -0.2636  0.0800  0.3437  1341.5007  0.182699 -387.010480 -387.002025 -387.001081 -387.044059  32.614 -1988.230264 -2001.589303 -2013.444203 -1846.675528
119670  gdb_119671                OCCC12CC3C1CN23       3.75146    1.040490    0.945800   2.0059   79.40 -0.2297  0.0765  0.3062  1296.0421  0.171127 -403.044295 -403.035993 -403.035049 -403.077675  31.894 -1860.845309 -1873.411177 -1884.673081 -1725.543073
119671  gdb_119672                OCCC12CC3C1OC23       3.76890    1.009180    0.911730   2.6567   75.32 -0.2314  0.0751  0.3065  1310.4559  0.158372 -422.923404 -422.915113 -422.914169 -422.956910  31.412 -1797.256057 -1808.940275 -1819.609183 -1668.770452
119672  gdb_119673                OCCC12CN3C1CC23       3.83282    0.996020    0.910200   1.7740   79.26 -0.2279  0.0750  0.3029  1331.7065  0.170891 -403.041867 -403.033470 -403.032526 -403.075523  31.929 -1859.321717 -1871.827972 -1883.089876 -1724.192674
119673  gdb_119674                OCCC12NC3C1NC23       3.81811    1.019170    0.925680   2.5765   75.73 -0.2242  0.0628  0.2869  1298.0719  0.159847 -419.079554 -419.071320 -419.070376 -419.113006  31.240 -1734.366478 -1746.085836 -1756.754744 -1605.486797
119674  gdb_119675                OCCC12NC3C1OC23       3.87063    1.010740    0.917890   2.6530   71.65 -0.2370  0.0537  0.2907  1287.6239  0.146770 -438.956529 -438.948341 -438.947397 -438.989985  30.777 -1669.438121 -1680.297792 -1690.373704 -1547.298515
119675  gdb_119676                OCCC12OC3C1CC23       3.87425    1.017900    0.934880   1.5782   75.26 -0.2320  0.0750  0.3070  1296.4658  0.158522 -422.927861 -422.919627 -422.918683 -422.961228  31.447 -1800.052865 -1811.772850 -1822.441758 -1671.480036
119676  gdb_119677                OCCC12OC3C1NC23       3.93189    1.024380    0.936100   1.7543   71.88 -0.2372  0.0589  0.2961  1274.9046  0.146755 -438.959365 -438.951172 -438.950228 -438.992800  30.820 -1671.217737 -1682.074270 -1692.150182 -1549.064952
119677  gdb_119678                OCCC12OC3C1OC23       3.99792    1.014070    0.927220   1.3567   67.95 -0.2454  0.0508  0.2962  1265.2668  0.133634 -458.835476 -458.827334 -458.826389 -458.868913  30.341 -1605.747213 -1615.747196 -1625.229485 -1490.333247
119678  gdb_119679                CCCC12CC3CC1C23       4.18810    0.915570    0.895050   0.2343   89.68 -0.2374  0.0920  0.3295  1457.5219  0.206568 -351.114435 -351.105736 -351.104792 -351.148154  34.049 -2189.796194 -2204.779854 -2217.820746 -2035.214372
119679  gdb_119680                CCCC12CC3CC1N23       4.73207    0.932980    0.880070   1.5594   86.00 -0.2356  0.0924  0.3280  1432.8963  0.195219 -367.166469 -367.157889 -367.156945 -367.200134  33.096 -2073.843826 -2088.012980 -2100.460876 -1925.605493
119680  gdb_119681                CCCC12CC3CN1C23       4.21384    0.947110    0.924550   1.5290   86.05 -0.2310  0.0900  0.3210  1407.8741  0.194970 -367.155097 -367.146553 -367.145609 -367.188719  33.125 -2066.707794 -2080.899538 -2093.347434 -1918.442478
119681  gdb_119682                CCCC12CC3OC1C23       4.32462    0.915330    0.900070   1.8289   81.97 -0.2239  0.0793  0.3032  1413.8059  0.182297 -387.027120 -387.018652 -387.017708 -387.060703  32.670 -1998.672013 -2012.022895 -2023.877795 -1857.119788
119682  gdb_119683                CCCC12CN3CC1C23       4.37703    0.911880    0.892390   1.8636   85.70 -0.2187  0.0816  0.3002  1438.1384  0.194937 -367.141440 -367.132853 -367.131909 -367.175151  33.176 -2058.137904 -2072.302664 -2084.750560 -1909.928436
119683  gdb_119684                CCCC12OC3CC1C23       4.30274    0.952040    0.939340   1.5048   82.36 -0.2248  0.0878  0.3126  1383.0262  0.182338 -387.031995 -387.023540 -387.022596 -387.065540  32.678 -2001.731120 -2015.090159 -2026.945059 -1860.155049
119684  gdb_119685                CCOC12CC3CC1C23       4.37247    1.000960    0.968110   0.7765   82.98 -0.2330  0.1002  0.3331  1338.4625  0.182481 -387.031981 -387.023570 -387.022626 -387.065491  32.598 -2001.722335 -2015.108984 -2026.963884 -1860.124301
119685  gdb_119686                CCOC12CC3OC1C23       4.52096    0.999950    0.972470   1.2121   75.25 -0.2156  0.0795  0.2951  1296.6751  0.158163 -422.943850 -422.935641 -422.934696 -422.977306  31.248 -1810.086106 -1821.821779 -1832.490060 -1681.569125
119686  gdb_119687                CCOC12CN3CC1C23       4.56601    0.997840    0.965890   2.1246   79.24 -0.2161  0.0823  0.2984  1318.8400  0.170803 -403.058332 -403.050031 -403.049087 -403.091844  31.726 -1869.653653 -1882.220148 -1893.482052 -1734.434248
119687  gdb_119688                COCC12CC3CC1C23       4.43905    1.017690    0.938010   0.9856   83.53 -0.2377  0.0872  0.3249  1339.8606  0.182837 -387.026210 -387.017780 -387.016836 -387.059670  32.209 -1998.100980 -2011.475707 -2023.330607 -1856.471571
119688  gdb_119689                COCC12CC3CC1N23       4.91477    0.991920    0.928550   1.9486   79.78 -0.2393  0.0879  0.3272  1333.8531  0.171411 -403.077734 -403.069423 -403.068479 -403.111127  31.275 -1881.828582 -1894.388803 -1905.650707 -1746.534505
119689  gdb_119690                COCC12CC3CN1C23       4.81805    0.984490    0.925330   0.8061   79.85 -0.2347  0.0870  0.3217  1339.6433  0.171176 -403.066414 -403.058103 -403.057159 -403.099858  31.334 -1874.725181 -1887.285401 -1898.547305 -1739.463106
119690  gdb_119691                COCC12CC3OC1C23       4.57932    1.024220    0.945050   2.5011   75.74 -0.2247  0.0780  0.3027  1292.4993  0.158490 -422.939278 -422.931040 -422.930096 -422.972718  30.874 -1807.217135 -1818.934610 -1829.603518 -1678.690114
119691  gdb_119692                COCC12CN3CC1C23       4.65091    1.015700    0.939670   2.4006   79.58 -0.2197  0.0791  0.2988  1316.9281  0.171199 -403.052965 -403.044649 -403.043705 -403.086398  31.344 -1866.285812 -1878.842895 -1890.104799 -1731.016834
119692  gdb_119693                COCC12OC3CC1C23       4.63569    1.032980    0.955600   1.1795   75.79 -0.2267  0.0700  0.2967  1290.2087  0.158487 -422.941107 -422.932838 -422.931894 -422.974685  30.902 -1808.364849 -1820.062872 -1830.731780 -1679.924424
119693  gdb_119694                OCCC12CC3CC1C23       4.28262    0.913590    0.893410   1.0982   82.25 -0.2409  0.0813  0.3222  1390.1563  0.183182 -387.034565 -387.026093 -387.025149 -387.068095  32.769 -2003.343818 -2016.692189 -2028.547089 -1861.758335
119694  gdb_119695                OCCC12CC3CC1N23       4.82650    0.927980    0.875250   1.6820   78.34 -0.2379  0.0779  0.3157  1368.4337  0.171957 -403.086708 -403.078391 -403.077447 -403.120160  31.791 -1887.459848 -1900.016303 -1911.278207 -1752.202793
119695  gdb_119696                OCCC12CC3CN1C23       4.28042    0.942880    0.920080   1.8616   78.44 -0.2338  0.0817  0.3154  1343.5965  0.171690 -403.075627 -403.067339 -403.066395 -403.109030  31.836 -1880.506421 -1893.081074 -1904.342978 -1745.218618
119696  gdb_119697                OCCC12CC3OC1C23       4.42418    0.913380    0.898510   0.9813   74.57 -0.2264  0.0772  0.3036  1346.2978  0.158870 -422.947201 -422.938940 -422.937996 -422.980626  31.411 -1812.188889 -1823.891932 -1834.560840 -1683.652455
119697  gdb_119698                OCCC12CN3CC1C23       4.48283    0.909530    0.890290   2.0841   78.34 -0.2211  0.0764  0.2975  1370.9075  0.171539 -403.061429 -403.053073 -403.052128 -403.094945  31.891 -1871.597048 -1884.129030 -1895.390307 -1736.380154
119698  gdb_119699                OCCC12OC3CC1C23       4.40006    0.950740    0.938450   1.4247   74.89 -0.2278  0.0791  0.3068  1316.1885  0.158904 -422.951972 -422.943713 -422.942768 -422.985374  31.433 -1815.182734 -1826.887032 -1837.555312 -1686.631868
119699  gdb_119700                  CC1C2CCC12CCO       2.90598    0.945260    0.843970   1.2281   86.13 -0.2419  0.0808  0.3227  1489.1745  0.205374 -388.261199 -388.251394 -388.250450 -388.296015  36.900 -2145.216073 -2159.505080 -2172.545972 -1991.066604
119700  gdb_119701                  CC1C2COC12CCO       2.98902    0.978840    0.876960   1.8823   78.96 -0.2321  0.0735  0.3056  1418.4338  0.181314 -424.181466 -424.171853 -424.170908 -424.216330  35.406 -1958.849665 -1971.481421 -1983.335693 -1817.845255
119701  gdb_119702                  CC1C2OCC12CCO       3.04712    0.938610    0.838700   2.0921   78.68 -0.2306  0.0733  0.3039  1451.1053  0.181166 -424.176598 -424.166953 -424.166009 -424.211534  35.367 -1955.794951 -1968.406627 -1980.261527 -1814.835722
119702  gdb_119703                  CC1N2CCC12CCO       3.44356    0.923870    0.838040   1.7228   82.12 -0.2231  0.0789  0.3020  1469.2624  0.193756 -404.300827 -404.291123 -404.290179 -404.335756  36.123 -2021.478828 -2034.942034 -2047.389930 -1873.777642
119703  gdb_119704                  CCCC12CCC1C2C       2.86406    0.946210    0.845130   0.1883   93.55 -0.2381  0.0855  0.3236  1556.9228  0.228826 -352.340999 -352.330996 -352.330052 -352.375931  38.144 -2331.624524 -2347.567017 -2361.793901 -2164.432908
119704  gdb_119705                  CCCC12CCC1C2O       3.02519    0.945600    0.857210   1.2174   86.41 -0.2377  0.0776  0.3153  1500.4957  0.205191 -388.266509 -388.256713 -388.255769 -388.301377  36.937 -2148.548145 -2162.842800 -2175.883692 -1994.431307
119705  gdb_119706                  CCCC12COC1C2C       3.00084    0.939480    0.840160   1.8393   86.00 -0.2274  0.0749  0.3023  1519.2664  0.204638 -388.256515 -388.246671 -388.245727 -388.291574  36.613 -2142.276820 -2156.541355 -2169.582247 -1988.279837
119706  gdb_119707                  CCCC12COC1C2O       3.21582    0.930650    0.846910   1.8401   78.45 -0.2328  0.0580  0.2907  1468.9858  0.181418 -424.180416 -424.171014 -424.170070 -424.215117  35.022 -1958.190780 -1970.954941 -1982.809841 -1817.084086
119707  gdb_119708                  CCCC12OCC1C2C       2.95645    0.983110    0.883140   1.4034   86.55 -0.2275  0.0780  0.3055  1480.8619  0.204602 -388.261174 -388.251305 -388.250361 -388.296231  36.699 -2145.200385 -2159.449232 -2172.490124 -1991.202146
119708  gdb_119709                  CCCC12OCC1C2O       3.12024    0.980900    0.896040   1.7164   78.91 -0.2320  0.0631  0.2951  1423.8098  0.181497 -424.185232 -424.175870 -424.174926 -424.219739  35.052 -1961.212864 -1974.002124 -1985.857025 -1819.984433
119709  gdb_119710                  CCOC12CCC1C2C       2.92298    1.038390    0.909950   0.8875   86.83 -0.2344  0.0891  0.3235  1438.6183  0.204558 -388.259966 -388.250149 -388.249205 -388.294959  36.771 -2144.442354 -2158.723831 -2171.764723 -1990.403955
119710  gdb_119711                  CCOC12CCC1C2O       3.08479    1.037580    0.923060   0.7917   79.74 -0.2379  0.0751  0.3129  1383.3218  0.181024 -424.185117 -424.175578 -424.174634 -424.219845  35.496 -1961.140700 -1973.818892 -1985.673792 -1820.050949
119711  gdb_119712                  CCOC12CNC1C2O       3.24700    1.023530    0.911650   1.8608   75.65 -0.2244  0.0666  0.2910  1368.5909  0.170037 -440.218312 -440.209088 -440.208143 -440.252850  34.356 -1833.366690 -1845.353367 -1856.614643 -1698.535086
119712  gdb_119713                  CCOC12COC1C2C       3.06279    1.032820    0.903030   2.1498   79.40 -0.2298  0.0748  0.3046  1401.4829  0.180346 -424.173348 -424.163709 -424.162765 -424.208341  35.260 -1953.755547 -1966.370988 -1978.225888 -1812.832085
119713  gdb_119714                  CCOC12COC1C2O       3.28254    1.022210    0.909210   1.4578   71.88 -0.2295  0.0544  0.2839  1352.7544  0.157093 -460.096571 -460.087367 -460.086423 -460.131173  33.712 -1769.244055 -1780.354730 -1791.023638 -1641.190176
119714  gdb_119715                  CN1C2CCC12CCO       3.07305    0.966690    0.869610   1.7999   82.98 -0.2315  0.0801  0.3116  1438.2082  0.193220 -404.296964 -404.287212 -404.286268 -404.331926  36.164 -2019.054761 -2032.487846 -2044.935742 -1871.374283
119715  gdb_119716                  COCC12CCC1C2C       2.92586    1.030640    0.903960   1.0917   87.34 -0.2378  0.0886  0.3264  1441.0342  0.204971 -388.253518 -388.243686 -388.242742 -388.288484  36.386 -2140.396176 -2154.668241 -2167.709133 -1986.340834
119716  gdb_119717                  COCC12CCC1C2O       3.09093    1.005850    0.903820   1.8978   80.02 -0.2440  0.0759  0.3199  1400.5525  0.181571 -424.179090 -424.169602 -424.168658 -424.213805  35.000 -1957.358703 -1970.068898 -1981.923798 -1816.260795
119717  gdb_119718                  COCC12CCC1N2C       3.33456    1.000050    0.889820   0.6114   84.15 -0.2321  0.0897  0.3218  1429.6557  0.192871 -404.289418 -404.279690 -404.278746 -404.324347  35.650 -2014.319578 -2027.767723 -2040.215619 -1866.618392
119718  gdb_119719                  COCC12CCN1C2C       3.05693    1.046040    0.909740   2.0476   83.61 -0.2193  0.0873  0.3066  1411.0783  0.193273 -404.291825 -404.282153 -404.281208 -404.326639  35.585 -2015.829992 -2029.313278 -2041.760546 -1868.056642
119719  gdb_119720                  COCC12COC1C2C       3.45585    0.974160    0.868370   2.6339   80.06 -0.2283  0.0797  0.3079  1433.8248  0.180921 -424.169159 -424.159567 -424.158622 -424.203997  34.788 -1951.126911 -1963.771845 -1975.626118 -1810.106186
119720  gdb_119721                  COCC12COC1C2O       3.66788    0.967320    0.870860   2.2176   72.34 -0.2356  0.0586  0.2943  1380.0757  0.157648 -460.092929 -460.083790 -460.082846 -460.127376  33.204 -1766.958667 -1778.110130 -1788.779038 -1638.807524
119721  gdb_119722                  COCC12OCC1C2C       3.03209    1.050550    0.918570   1.2678   79.94 -0.2293  0.0738  0.3030  1388.1957  0.180864 -424.171154 -424.161531 -424.160587 -424.206104  34.877 -1952.378792 -1965.004273 -1976.859173 -1811.428348
119722  gdb_119723                  COCC12OCC1C2O       3.21888    1.044600    0.930210   2.2746   72.24 -0.2333  0.0572  0.2905  1332.6925  0.157624 -460.094902 -460.085734 -460.084790 -460.129400  33.307 -1768.196743 -1779.330007 -1789.998915 -1640.077603
119723  gdb_119724                  OCCC12CCC1C2O       3.08562    0.936370    0.849840   1.8742   78.82 -0.2390  0.0670  0.3060  1438.4041  0.181764 -424.186215 -424.176635 -424.175691 -424.220927  35.660 -1961.829705 -1974.482169 -1986.337069 -1820.729914
119724  gdb_119725                  OCCC12COC1C2O       3.26926    0.929980    0.845320   1.2689   71.11 -0.2356  0.0554  0.2911  1400.4386  0.157985 -460.100440 -460.091254 -460.090310 -460.134967  33.756 -1771.671888 -1782.793857 -1793.462765 -1643.570945
119725  gdb_119726                  OCCC12OCC1C2O       3.17119    0.978610    0.893850   0.6229   71.46 -0.2348  0.0590  0.2937  1358.4652  0.158063 -460.104965 -460.095807 -460.094863 -460.139347  33.788 -1774.511366 -1785.650906 -1796.319814 -1646.319435
119726  gdb_119727                  CCCC12CCC1CC2       3.16797    0.969430    0.864950   0.1046   92.56 -0.2543  0.0797  0.3340  1508.2568  0.229436 -352.342049 -352.332404 -352.331460 -352.377341  36.745 -2332.283408 -2348.450550 -2362.677434 -2165.317696
119727  gdb_119728                  CCCC12CCC1CO2       3.34326    1.000490    0.893440   1.5112   85.74 -0.2362  0.0743  0.3106  1441.2890  0.205532 -388.269369 -388.260006 -388.259062 -388.304071  35.195 -2150.342821 -2164.909188 -2177.950080 -1996.121817
119728  gdb_119729                  CCCC12CCC1OC2       3.34221    0.965190    0.863620   1.9050   85.32 -0.2375  0.0679  0.3053  1466.5758  0.205674 -388.264997 -388.255674 -388.254729 -388.299599  35.055 -2147.599352 -2162.190819 -2175.231083 -1993.315596
119729  gdb_119730                  CCCC12COC1CO2       3.51967    0.995750    0.890470   1.4830   78.56 -0.2435  0.0574  0.3009  1401.0691  0.181790 -424.189021 -424.179993 -424.179049 -424.223341  33.465 -1963.590495 -1976.589344 -1988.444244 -1822.244720
119730  gdb_119731                  CCOC12CCC1CC2       3.19355    1.068460    0.942720   0.8518   86.02 -0.2352  0.0838  0.3190  1387.3207  0.205219 -388.264662 -388.255217 -388.254272 -388.299994  35.409 -2147.389136 -2161.904047 -2174.944311 -1993.563463
119731  gdb_119732                  CCOC12CCC1OC2       3.37141    1.063450    0.940630   2.1647   78.87 -0.2387  0.0632  0.3018  1346.9704  0.181514 -424.185250 -424.176163 -424.175218 -424.219677  33.681 -1961.224159 -1974.185985 -1986.040257 -1819.945527
119732  gdb_119733                  COCC12CCC1CC2       3.24680    1.036170    0.915490   1.0069   86.29 -0.2501  0.0798  0.3299  1405.4661  0.205587 -388.255164 -388.245709 -388.244765 -388.290563  34.962 -2141.429056 -2155.937691 -2168.978583 -1987.645425
119733  gdb_119734                  COCC12CCC1CO2       3.11974    1.114870    0.980670   1.2555   79.04 -0.2396  0.0725  0.3121  1313.9994  0.181780 -424.181233 -424.172128 -424.171184 -424.215794  33.406 -1958.703455 -1971.653986 -1983.508886 -1817.508910
119734  gdb_119735                  COCC12CCC1OC2       3.42890    1.031900    0.914530   2.2317   79.13 -0.2396  0.0681  0.3077  1363.7613  0.181882 -424.177588 -424.168467 -424.167523 -424.212270  33.252 -1956.416185 -1969.356675 -1981.211575 -1815.297568
119735  gdb_119736                  COCC12CNC1CO2       3.19991    1.116720    0.979750   2.3961   75.57 -0.2212  0.0709  0.2921  1291.6371  0.170565 -440.218292 -440.209351 -440.208407 -440.252589  32.718 -1833.354140 -1845.518402 -1856.780306 -1698.371306
119736  gdb_119737                  COCC12COC1CN2       3.53149    1.049820    0.927910   1.2725   75.79 -0.2213  0.0602  0.2816  1331.2678  0.170717 -440.218035 -440.209123 -440.208178 -440.252324  32.518 -1833.192870 -1845.375330 -1856.636606 -1698.205016
119737  gdb_119738                  COCC12COC1CO2       3.29117    1.113040    0.976080   2.1821   71.99 -0.2436  0.0590  0.3025  1276.7960  0.157951 -460.100002 -460.091201 -460.090257 -460.134269  31.717 -1771.397039 -1782.760599 -1793.429507 -1643.132944
119738  gdb_119739                  OCCC12CCC1CC2       3.21523    0.967720    0.864490   1.2691   85.21 -0.2581  0.0780  0.3362  1442.1426  0.206029 -388.261936 -388.252497 -388.251553 -388.297088  35.492 -2145.678547 -2160.197222 -2173.238115 -1991.739921
119739  gdb_119740                  OCCC12CCC1CO2       3.39661    0.998640    0.893060   1.0334   78.33 -0.2394  0.0697  0.3091  1375.9330  0.182092 -424.189187 -424.180017 -424.179073 -424.223770  33.959 -1963.694662 -1976.604404 -1988.459304 -1822.513922
119740  gdb_119741                  OCCC12CCC1OC2       3.39524    0.963320    0.863050   2.2390   78.06 -0.2398  0.0653  0.3051  1400.1807  0.182233 -424.184703 -424.175586 -424.174642 -424.219144  33.802 -1960.880911 -1973.823912 -1985.678812 -1819.611065
119741  gdb_119742                  OCCC12CNC1CO2       3.49171    0.992830    0.884470   2.3123   74.68 -0.2249  0.0649  0.2899  1358.0100  0.171000 -440.226284 -440.217343 -440.216399 -440.260442  33.257 -1838.369192 -1850.533454 -1861.795358 -1703.299134
119742  gdb_119743                  OCCC12COC1CN2       3.49864    0.972440    0.869490   1.2716   74.57 -0.2255  0.0527  0.2782  1371.9814  0.171077 -440.226418 -440.217482 -440.216538 -440.260705  33.074 -1838.453278 -1850.620677 -1861.882581 -1703.464169
119743  gdb_119744                  OCCC12COC1CO2       3.57989    0.993660    0.889910   0.9191   71.24 -0.2462  0.0529  0.2991  1335.5372  0.158318 -460.108624 -460.099786 -460.098842 -460.142833  32.226 -1776.807421 -1788.147764 -1798.816672 -1648.506931
119744  gdb_119745                 CC1=C(CCC1)CCO       2.68528    0.947150    0.754060   1.3138   89.72 -0.2175  0.0344  0.2519  1579.6593  0.205416 -388.313110 -388.302841 -388.301897 -388.349126  37.246 -2177.790692 -2191.788536 -2204.829428 -2024.394235
119745  gdb_119746                 CC1=C(COC1)CCO       2.78327    0.943150    0.748490   1.7094   82.81 -0.2214  0.0244  0.2458  1540.8960  0.181217 -424.230539 -424.220365 -424.219421 -424.266823  35.676 -1989.643414 -2001.923137 -2013.778037 -1849.530067
119746  gdb_119747                 CCCC1=C(CCC1)C       2.64868    0.947110    0.752150   0.1191   97.38 -0.2141  0.0380  0.2521  1651.4565  0.228826 -352.392807 -352.382340 -352.381396 -352.428879  38.508 -2364.134510 -2379.785839 -2394.012723 -2197.658255
119747  gdb_119748                 CCCC1=C(COC1)C       2.74234    0.944770    0.748500   1.9496   90.35 -0.2186  0.0278  0.2465  1610.5400  0.204728 -388.310334 -388.299989 -388.299045 -388.346538  36.919 -2176.048727 -2189.998880 -2203.039772 -2022.770241
119748  gdb_119749                 CC1=C(CCC1)COC       2.71644    1.002970    0.775940   1.0582   91.20 -0.2219  0.0289  0.2508  1563.2046  0.205064 -388.304822 -388.294640 -388.293695 -388.340520  36.703 -2172.589898 -2186.642334 -2199.682599 -2018.993892
119749  gdb_119750                 CC1=C(COC1)COC       2.80774    1.005030    0.776530   2.7042   84.08 -0.2226  0.0190  0.2415  1517.8118  0.180789 -424.221799 -424.211688 -424.210743 -424.257768  35.175 -1984.158985 -1996.478242 -2008.332514 -1843.847973
119750  gdb_119751                CCCC1=CC(=O)CC1       4.54103    0.743210    0.677940   4.2668   88.52 -0.2297 -0.0360  0.1938  1709.3397  0.182444 -387.145345 -387.135875 -387.134931 -387.180799  34.378 -2072.859265 -2085.581382 -2097.436282 -1932.481109
119751  gdb_119752                CCCC1=CC(=O)NC1       4.97381    0.740450    0.682040   4.7651   83.82 -0.2370 -0.0200  0.2170  1681.1442  0.171306 -403.210087 -403.200631 -403.199687 -403.245451  34.008 -1964.881281 -1976.723003 -1987.984908 -1830.824023
119752  gdb_119753                CCCC1=CC(=O)OC1       5.13812    0.743210    0.687030   5.5558   80.14 -0.2628 -0.0368  0.2260  1654.7291  0.159341 -423.087966 -423.079011 -423.078067 -423.122708  32.327 -1900.520193 -1911.787745 -1922.456653 -1772.810189
119753  gdb_119754                CCNC1=CC(=N)OC1       4.75178    0.807900    0.700220   5.7974   85.06 -0.2061  0.0046  0.2107  1608.5290  0.159993 -419.237437 -419.228332 -419.227388 -419.271835  33.361 -1833.439481 -1844.612279 -1855.281187 -1705.153424
119754  gdb_119755                CCNC1=CC(=O)CC1       4.22518    0.811250    0.692410   6.4684   87.64 -0.2110 -0.0026  0.2084  1636.6064  0.171102 -403.203933 -403.194321 -403.193376 -403.239652  34.418 -1961.019591 -1972.763422 -1984.024698 -1827.185099
119755  gdb_119756                CCNC1=CC(=O)NC1       4.61457    0.807170    0.697230   6.3001   82.39 -0.2108  0.0049  0.2157  1605.9645  0.160149 -419.262274 -419.253010 -419.252066 -419.296775  33.855 -1849.024922 -1860.097946 -1870.766854 -1720.803498
119756  gdb_119757                CCNC1=CC(=O)OC1       4.80628    0.804140    0.698450   7.4886   78.67 -0.2245 -0.0064  0.2180  1586.4390  0.147833 -439.142670 -439.133632 -439.132688 -439.177250  32.447 -1786.243274 -1796.569562 -1806.645474 -1664.808987
119757  gdb_119758       C[NH2+]CC1=CC(=O)[CH-]N1       3.18608    0.544750    0.467700   6.0816   95.49 -0.1701 -0.0892  0.0810  2314.0469  0.155239 -419.175999 -419.164699 -419.163755 -419.217793  37.618 -1794.886583 -1804.681999 -1815.350907 -1671.241582
119758  gdb_119759       C[NH2+]CC1=CC(=O)O[CH-]1       4.80985    0.783990    0.706060   4.4089   75.53 -0.2348 -0.0114  0.2233  1586.7459  0.147606 -439.117314 -439.108503 -439.107559 -439.151591  31.867 -1770.332156 -1780.800889 -1790.876801 -1648.707734
119759  gdb_119760                COCC1=CC(=N)OC1       4.48025    0.832290    0.711310   4.7822   79.63 -0.2395 -0.0236  0.2160  1563.8329  0.147356 -439.096009 -439.087136 -439.086192 -439.130414  31.590 -1756.963077 -1767.392904 -1777.468816 -1635.418976
119760  gdb_119761                COCC1=CC(=O)CC1       3.99168    0.836240    0.703470   5.0150   81.48 -0.2308 -0.0361  0.1947  1593.0287  0.158363 -423.056938 -423.047741 -423.046797 -423.091858  32.660 -1881.049844 -1892.165538 -1902.834446 -1753.451536
119761  gdb_119762                COCC1=CC(=O)NC1       4.35053    0.831220    0.707160   5.5403   76.83 -0.2381 -0.0206  0.2175  1563.6221  0.147052 -439.120800 -439.111447 -439.110503 -439.156600  32.344 -1772.519652 -1782.648275 -1792.724187 -1651.850927
119762  gdb_119763       [NH3+]CCC1=CC(=O)O[CH-]1       3.47861    0.965820    0.806170   5.5912   74.75 -0.2267 -0.0020  0.2247  1407.1803  0.148130 -439.124222 -439.115491 -439.114547 -439.158354  32.112 -1774.666988 -1785.185921 -1795.261833 -1652.951577
119763  gdb_119764                OCCC1=CC(=N)OC1       5.21774    0.741910    0.685300   3.8721   79.06 -0.2407 -0.0264  0.2143  1608.0574  0.147884 -439.105182 -439.096229 -439.095284 -439.140013  32.092 -1762.719217 -1773.098843 -1783.174128 -1641.442435
119764  gdb_119765                C1CC(=O)C=C1CCO       4.64515    0.739410    0.675040   4.1304   80.80 -0.2324 -0.0394  0.1930  1638.8446  0.158850 -423.064893 -423.055566 -423.054622 -423.100543  33.163 -1886.041678 -1897.075796 -1907.744704 -1758.901452
119765  gdb_119766              C1C(=CC(=O)N1)CCO       5.05038    0.738320    0.681090   4.6110   76.22 -0.2397 -0.0235  0.2162  1607.7622  0.147657 -439.129860 -439.120507 -439.119563 -439.165565  32.814 -1778.204884 -1788.333507 -1798.409419 -1657.476545
119766  gdb_119767                 CC1CCC(CCO)=C1       4.50962    0.707900    0.647110   1.4777   89.53 -0.2271  0.0297  0.2568  1797.4482  0.205565 -388.308836 -388.298743 -388.297799 -388.344514  37.016 -2175.108719 -2189.217004 -2202.257896 -2021.500163
119767  gdb_119768                 CC1COC(CCO)=N1       3.83018    0.827320    0.713930   1.2715   76.95 -0.2414  0.0299  0.2713  1604.1348  0.170492 -440.307242 -440.297476 -440.296532 -440.343177  34.372 -1889.171065 -1900.817632 -1912.079536 -1755.216092
119768  gdb_119769                 CC1OCC(CCO)=C1       4.88618    0.719260    0.665620   1.5465   82.60 -0.2270  0.0197  0.2467  1720.6769  0.181330 -424.230041 -424.220094 -424.219150 -424.265889  35.530 -1989.330914 -2001.753082 -2013.607983 -1848.943973
119769  gdb_119770                 CCCC1=CC(C)CC1       4.42007    0.711500    0.649980   0.3086   97.17 -0.2237  0.0333  0.2571  1870.1138  0.229000 -352.388778 -352.378480 -352.377536 -352.424609  38.270 -2361.606276 -2377.363655 -2391.590539 -2194.978791
119770  gdb_119771                 CCCC1=CC(C)OC1       4.78253    0.722770    0.668280   1.7395   90.17 -0.2243  0.0234  0.2477  1793.6048  0.204781 -388.310106 -388.299951 -388.299007 -388.346133  36.789 -2175.905655 -2189.975035 -2203.015927 -2022.516100
119771  gdb_119772                 CCCC1=CC(O)CC1       4.35595    0.726890    0.671520   2.1495   89.32 -0.2387  0.0178  0.2565  1769.0751  0.205697 -388.313670 -388.303612 -388.302668 -388.349575  36.985 -2178.142097 -2192.272345 -2205.313237 -2024.675986
119772  gdb_119773                 CCCC1=NC(C)CO1       3.76660    0.826930    0.714530   0.9552   84.39 -0.2391  0.0329  0.2720  1679.0545  0.193888 -404.387095 -404.377102 -404.376158 -404.423341  35.629 -2075.612774 -2088.894630 -2101.342526 -1928.738018
119773  gdb_119774                 CCNC1=NC(C)CO1       4.70577    0.816630    0.746750   1.5383   83.06 -0.2090  0.0639  0.2730  1618.7838  0.183194 -420.438417 -420.428615 -420.427671 -420.474442  34.975 -1959.213620 -1971.726149 -1983.581049 -1818.577558
119774  gdb_119775                 CCOC1=NC(C)CC1       3.67637    0.878990    0.741840   0.7990   85.54 -0.2410  0.0389  0.2800  1617.7194  0.194248 -404.386027 -404.376328 -404.375383 -404.421131  35.564 -2074.942595 -2088.408938 -2100.856206 -1927.351223
119775  gdb_119776                 CCOC1=NC(C)CN1       3.91825    0.885720    0.754300   1.4423   81.65 -0.2125  0.0628  0.2753  1579.9122  0.183220 -420.436719 -420.427146 -420.426201 -420.471731  34.879 -1958.148110 -1970.804339 -1982.658611 -1816.876381
119776  gdb_119777                 COCC1=CC(C)CC1       3.53282    0.819420    0.693230   1.1299   90.22 -0.2247  0.0338  0.2585  1716.8921  0.205075 -388.300669 -388.290623 -388.289679 -388.336226  36.500 -2169.983853 -2184.121631 -2197.162523 -2016.299369
119777  gdb_119778                 COCC1=CC(C)OC1       3.91619    0.817200    0.709330   2.0858   83.18 -0.2262  0.0236  0.2498  1650.0938  0.180739 -424.221496 -424.211578 -424.210634 -424.257218  35.051 -1983.968850 -1996.409216 -2008.264116 -1843.502843
119778  gdb_119779                 COCC1=CC(O)CC1       3.65099    0.827170    0.718780   2.9521   82.41 -0.2395  0.0180  0.2575  1625.7195  0.181751 -424.225567 -424.215785 -424.214841 -424.261028  35.229 -1986.523439 -1999.049146 -2010.904046 -1845.893652
119779  gdb_119780                 COCC1=NC(C)CO1       3.29125    0.976040    0.930940   1.5373   76.70 -0.2459  0.0157  0.2616  1385.1893  0.170323 -440.293228 -440.283567 -440.282623 -440.329437  33.740 -1880.377154 -1892.089610 -1903.351514 -1746.594118
119780  gdb_119781                 OCCC1=CC(O)CC1       4.44200    0.722960    0.668640   2.2959   81.72 -0.2419  0.0142  0.2561  1697.3604  0.182205 -424.233593 -424.223711 -424.222767 -424.269527  35.744 -1991.559826 -2004.022783 -2015.877683 -1851.226851
119781  gdb_119782                 CCCC1=CC2CC1C2       4.22037    0.868180    0.840510   0.2729   92.27 -0.2117  0.0242  0.2358  1527.1961  0.207151 -351.133725 -351.125006 -351.124061 -351.167655  34.022 -2201.900843 -2216.871953 -2229.912217 -2047.451425
119782  gdb_119783                 CCCC1=CC2CC1O2       4.35129    0.872510    0.841180   2.0112   84.18 -0.2238  0.0088  0.2326  1483.9519  0.182883 -387.049567 -387.041001 -387.040057 -387.083486  32.750 -2012.757708 -2026.047093 -2037.901993 -1871.416326
119783  gdb_119784                 CCOC1=NC2CC1C2       4.88112    0.940790    0.906940   1.0429   81.16 -0.2313  0.0315  0.2628  1388.5611  0.172516 -403.131391 -403.123246 -403.122302 -403.164755  31.172 -1915.498833 -1928.163220 -1939.425124 -1780.186557
119784  gdb_119785                 COCC1=CC2CC1C2       4.79281    0.876280    0.843830   1.1481   85.55 -0.2123  0.0250  0.2372  1472.4751  0.183079 -387.044789 -387.036265 -387.035321 -387.078656  32.270 -2009.759470 -2023.075211 -2034.930111 -1868.385457
119785  gdb_119786                 COCC1=CC2CC1O2       5.04007    0.871520    0.840290   2.1607   77.70 -0.2256  0.0094  0.2350  1437.0759  0.158838 -422.960353 -422.952010 -422.951066 -422.994074  30.992 -1820.441887 -1832.093474 -1842.762382 -1692.091196
119786  gdb_119787                 OCCC1=CC2CC1C2       4.31883    0.864590    0.838420   1.3722   84.64 -0.2154  0.0200  0.2354  1458.9601  0.183718 -387.053894 -387.045386 -387.044442 -387.087666  32.758 -2015.472939 -2028.798720 -2040.653620 -1874.039313
119787  gdb_119788                 OCCC1=CC2CC1O2       4.46029    0.868390    0.838650   2.7873   76.62 -0.2273  0.0044  0.2318  1416.2583  0.159421 -422.969422 -422.961062 -422.960118 -423.003214  31.483 -1826.132766 -1837.773686 -1848.442594 -1697.826628
119788  gdb_119789                 CCCC1=CC2CC2C1       5.05841    0.780780    0.734480   0.2959   92.78 -0.2151  0.0283  0.2433  1658.5641  0.206768 -351.165640 -351.156564 -351.155620 -351.199910  34.931 -2221.927793 -2236.674882 -2249.715774 -2067.691728
119789  gdb_119790                 CCCC1=CC2NC2C1       5.15790    0.782830    0.734650   1.4241   89.22 -0.2215  0.0209  0.2424  1633.1800  0.195335 -367.204518 -367.195576 -367.194632 -367.238732  34.136 -2097.719916 -2111.661911 -2124.109807 -1949.826085
119790  gdb_119791                 CCCC1=CC2OC2C1       5.19988    0.784100    0.735300   2.1429   84.89 -0.2339  0.0071  0.2410  1608.1403  0.182527 -387.088534 -387.079682 -387.078737 -387.122714  33.416 -2037.209851 -2050.319769 -2062.174042 -1896.032249
119791  gdb_119792                 CCCC1=NC2CC2O1       5.27465    0.847540    0.783310   0.9594   80.00 -0.2371  0.0252  0.2623  1527.2700  0.171224 -403.159026 -403.150354 -403.149410 -403.193246  32.367 -1932.840044 -1945.173734 -1956.435638 -1798.064916
119792  gdb_119793                 CCNC1=NC2CC2O1       5.29711    0.892060    0.827780   1.4581   78.09 -0.2100  0.0592  0.2692  1449.1208  0.160295 -419.211838 -419.203316 -419.202372 -419.245692  31.955 -1817.375878 -1828.914514 -1839.583422 -1688.748456
119793  gdb_119794                 CCOC1=NC2CC2C1       5.02448    0.903090    0.827310   0.8594   81.31 -0.2281  0.0311  0.2592  1458.4243  0.171766 -403.159344 -403.150846 -403.149901 -403.192902  32.251 -1933.039592 -1945.482468 -1956.743744 -1797.849053
119794  gdb_119795                 CCOC1=NC2CC2N1       5.44919    0.912120    0.835680   1.6456   77.54 -0.2126  0.0580  0.2706  1427.2937  0.160125 -419.208891 -419.200371 -419.199427 -419.242476  32.112 -1815.526609 -1827.066500 -1837.735408 -1686.730387
119795  gdb_119796                 COCC1=CC2CC2C1       4.85682    0.845340    0.774100   1.1303   85.77 -0.2160  0.0283  0.2443  1542.8766  0.182728 -387.077490 -387.068632 -387.067687 -387.111588  33.185 -2030.279642 -2043.385795 -2055.240067 -1889.050584
119796  gdb_119797                 COCC1=CC2NC2C1       5.00008    0.845240    0.773340   1.5038   82.26 -0.2225  0.0208  0.2433  1520.7512  0.171305 -403.116273 -403.107558 -403.106614 -403.150267  32.387 -1906.012152 -1918.318858 -1929.580762 -1771.095207
119797  gdb_119798                 COCC1=CC2OC2C1       5.05883    0.846940    0.774520   2.5612   77.94 -0.2344  0.0069  0.2413  1496.1433  0.158469 -423.000134 -422.991500 -422.990556 -423.034110  31.683 -1845.404823 -1856.873805 -1867.542713 -1717.214147
119798  gdb_119799                 COCC1=NC2CC2N1       4.36096    1.012670    0.969170   2.1404   76.55 -0.2134  0.0243  0.2377  1289.0802  0.159963 -419.189349 -419.180732 -419.179788 -419.223142  32.098 -1803.263828 -1814.742850 -1825.411758 -1674.598128
119799  gdb_119800                 COCC1=NC2CC2O1       3.61050    1.119280    1.050340   1.2388   72.44 -0.2445  0.0051  0.2496  1213.4895  0.147816 -439.065274 -439.056953 -439.056009 -439.099276  30.450 -1737.676587 -1748.452800 -1758.528712 -1615.879601
119800  gdb_119801                 OCCC1=CC2CC2C1       5.18877    0.777130    0.731830   1.4981   85.16 -0.2182  0.0249  0.2430  1588.0913  0.183310 -387.085726 -387.076837 -387.075892 -387.119935  33.679 -2035.447806 -2048.534506 -2060.388778 -1894.288401
119801  gdb_119802                 OCCC1=CC2CN2C1       5.33670    0.785780    0.740610   0.8877   81.59 -0.2143  0.0147  0.2290  1551.3653  0.171530 -403.121432 -403.112664 -403.111720 -403.155691  32.732 -1909.249471 -1921.522919 -1932.784823 -1774.498816
119802  gdb_119803                 OCCC1=CC2NC2C1       5.29485    0.779060    0.731800   2.7409   81.61 -0.2245  0.0175  0.2420  1562.9508  0.171863 -403.124428 -403.115672 -403.114728 -403.158580  32.886 -1911.129488 -1923.410466 -1934.672370 -1776.311689
119803  gdb_119804                 OCCC1=CC2OC2C1       5.33988    0.780210    0.732380   2.9941   77.32 -0.2373  0.0036  0.2409  1538.1143  0.159043 -423.008317 -422.999650 -422.998706 -423.042442  32.163 -1850.539729 -1861.988003 -1872.656911 -1722.442552
119804  gdb_119805                 OCCC1=NC2CC2O1       5.39884    0.848540    0.783250   1.0393   72.56 -0.2396  0.0221  0.2616  1453.6309  0.147822 -439.079079 -439.070628 -439.069684 -439.113061  31.102 -1746.339349 -1757.033985 -1767.109897 -1624.529812
119805  gdb_119806                CCCC1=CCC(=O)C1       4.25019    0.758930    0.678270   2.8886   86.24 -0.2381 -0.0139  0.2242  1702.6276  0.181542 -387.136546 -387.127071 -387.126126 -387.171837  34.746 -2067.337813 -2080.056793 -2091.911066 -1926.857373
119806  gdb_119807                CCCC1=CCC(=O)N1       4.08351    0.807790    0.709840   3.7687   82.95 -0.2094  0.0049  0.2143  1627.9738  0.170774 -403.210820 -403.201470 -403.200526 -403.245679  34.376 -1965.341245 -1977.249484 -1988.511388 -1830.967096
119807  gdb_119808                CCCC1=CNC(=O)C1       4.67623    0.749030    0.677510   3.4378   83.49 -0.2070  0.0023  0.2093  1683.6470  0.170827 -403.207722 -403.198356 -403.197412 -403.242579  34.365 -1963.397222 -1975.295421 -1986.557325 -1829.021818
119808  gdb_119809                CCCC1=NCC(=N)N1       5.68373    0.757490    0.679580   3.7106   83.47 -0.2258  0.0050  0.2307  1678.1030  0.171427 -399.370201 -399.360735 -399.359791 -399.405638  34.243 -1904.479147 -1916.313967 -1927.575871 -1770.107508
119809  gdb_119810                CCCC1=NCC(=O)N1       5.72119    0.756350    0.679190   3.1575   78.03 -0.2422 -0.0072  0.2350  1652.2739  0.159467 -419.274644 -419.265492 -419.264548 -419.309637  33.043 -1856.787208 -1867.930513 -1878.599421 -1728.874519
119810  gdb_119811                CCCC1=NCC(=O)O1       5.65404    0.776490    0.694380   2.4962   73.91 -0.2684 -0.0189  0.2495  1610.0662  0.147102 -439.152407 -439.143554 -439.142610 -439.186970  31.668 -1792.353329 -1802.795706 -1812.871618 -1670.908375
119811  gdb_119812                CCNC1=NCC(=O)N1       5.73470    0.797340    0.711360   4.3197   76.10 -0.2263  0.0092  0.2356  1571.3220  0.148479 -435.326701 -435.317658 -435.316714 -435.361200  32.751 -1740.849273 -1751.171796 -1761.247708 -1619.003968
119812  gdb_119813                CCOC1=NCC(=N)N1       5.75815    0.831250    0.736380   3.5681   76.88 -0.2247  0.0175  0.2422  1534.7805  0.148167 -435.301957 -435.292914 -435.291970 -435.336592  32.480 -1725.322190 -1735.644713 -1745.720625 -1603.562226
119813  gdb_119814                CCOC1=NCC(=O)C1       5.74335    0.799670    0.714380   2.6524   74.97 -0.2379 -0.0257  0.2121  1562.3276  0.146589 -439.128162 -439.119236 -439.118292 -439.162710  32.111 -1777.139373 -1787.535943 -1797.611855 -1655.685007
119814  gdb_119815                CCOC1=NCC(=O)N1       5.79575    0.830230    0.736190   3.4867   71.58 -0.2440  0.0033  0.2473  1509.6638  0.136214 -455.206455 -455.197739 -455.196795 -455.240653  31.278 -1677.664764 -1687.303930 -1696.786846 -1562.368143
119815  gdb_119816                COCC1=CCC(=O)C1       5.60163    0.753280    0.675110   3.1837   79.31 -0.2398 -0.0148  0.2250  1642.1821  0.157472 -423.048403 -423.039125 -423.038181 -423.083530  33.022 -1875.694054 -1886.758921 -1897.427829 -1748.225641
119816  gdb_119817                COCC1=CCC(=O)N1       3.97830    0.890710    0.750720   4.4797   76.49 -0.2133 -0.0008  0.2125  1502.2928  0.147100 -439.121761 -439.112779 -439.111835 -439.156177  32.420 -1773.122688 -1783.484117 -1793.560029 -1651.585490
119817  gdb_119818                COCC1=CNC(=O)C1       6.21615    0.753390    0.680510   3.5662   76.42 -0.2077  0.0012  0.2088  1612.7425  0.146763 -439.119405 -439.110186 -439.109242 -439.154318  32.623 -1771.644277 -1781.856986 -1791.932898 -1650.418951
119818  gdb_119819                COCC1=NCC(=N)N1       5.91148    0.791170    0.707040   4.6969   77.20 -0.2280  0.0031  0.2311  1579.3228  0.147268 -435.273754 -435.264458 -435.263514 -435.309131  32.557 -1707.624554 -1717.788317 -1727.864229 -1586.330202
119819  gdb_119820                COCC1=NCC(=O)N1       5.95283    0.790190    0.706850   3.9125   71.85 -0.2440 -0.0091  0.2349  1553.4279  0.135337 -455.178239 -455.169286 -455.168342 -455.213043  31.345 -1659.958970 -1669.449416 -1678.932332 -1545.042620
119820  gdb_119821                COCC1=NCC(=O)O1       3.49684    1.036800    0.931040   2.5161   66.42 -0.2708 -0.0302  0.2406  1275.6858  0.123429 -475.057591 -475.049007 -475.048063 -475.092406  29.827 -1596.522203 -1605.355647 -1614.245567 -1488.350319
119821  gdb_119822                C1C=C(CC1=O)CCO       4.36113    0.753870    0.674980   2.4257   78.66 -0.2404 -0.0163  0.2241  1632.9079  0.158017 -423.056406 -423.047102 -423.046158 -423.091707  33.511 -1880.716009 -1891.764560 -1902.433468 -1753.356782
119822  gdb_119823                C1C=C(NC1=O)CCO       4.19314    0.802650    0.707910   3.2563   75.37 -0.2125  0.0014  0.2140  1558.0373  0.147292 -439.130563 -439.121420 -439.120476 -439.165278  33.110 -1778.646023 -1788.906422 -1798.982334 -1657.296450
119823  gdb_119824                C1C(=CNC1=O)CCO       4.81752    0.743770    0.674500   2.8857   75.87 -0.2103 -0.0007  0.2096  1613.0380  0.147336 -439.127850 -439.118672 -439.117728 -439.162653  33.109 -1776.943591 -1787.182028 -1797.257940 -1655.649239
119824  gdb_119825                OCCC1=NCC(=N)N1       5.84837    0.756620    0.678360   2.6510   75.98 -0.2281  0.0022  0.2303  1603.3040  0.148027 -435.290553 -435.281301 -435.280357 -435.325757  32.984 -1718.166078 -1728.357451 -1738.433363 -1596.763166
119825  gdb_119826              C1C(=O)NC(=N1)CCO       5.88876    0.755310    0.677860   2.6506   70.59 -0.2450 -0.0102  0.2348  1577.7446  0.136047 -455.194821 -455.185879 -455.184935 -455.229583  31.789 -1670.364325 -1679.861673 -1689.344589 -1555.421619
119826  gdb_119827              C1C(=O)OC(=N1)CCO       5.82281    0.775470    0.693120   3.0553   66.52 -0.2715 -0.0219  0.2496  1536.2802  0.123617 -475.071997 -475.063337 -475.062392 -475.106431  30.434 -1605.562098 -1614.347851 -1623.237144 -1497.151133
119827  gdb_119828                 CC1CC=C(CCO)C1       3.89752    0.736510    0.661180   1.3858   88.80 -0.2265  0.0308  0.2573  1767.3383  0.205516 -388.308756 -388.298684 -388.297740 -388.344543  36.998 -2175.058518 -2189.179981 -2202.220873 -2021.518361
119828  gdb_119829                 CC1CN=C(CCO)O1       4.71644    0.771880    0.705050   1.3034   76.66 -0.2402  0.0321  0.2723  1634.0189  0.170390 -440.309514 -440.299768 -440.298823 -440.345557  34.374 -1890.596766 -1902.255883 -1913.517159 -1756.709563
119829  gdb_119830                 CCCC1=CCC(C)C1       3.97757    0.731180    0.659020   0.2371   96.50 -0.2231  0.0346  0.2577  1850.5421  0.228989 -352.388534 -352.378268 -352.377324 -352.424446  38.239 -2361.453164 -2377.230623 -2391.457507 -2194.876507
119830  gdb_119831                 CCCC1=CCC(O)C1       4.04077    0.752070    0.704080   1.7411   88.97 -0.2343  0.0251  0.2594  1720.9816  0.205703 -388.313712 -388.303892 -388.302948 -388.348992  36.802 -2178.168453 -2192.448048 -2205.488940 -2024.310149
119831  gdb_119832                 CCCC1=NCC(C)O1       4.59680    0.773140    0.706700   1.2889   84.08 -0.2380  0.0351  0.2731  1708.1491  0.193795 -404.389315 -404.379363 -404.378419 -404.425515  35.629 -2077.005844 -2090.313428 -2102.761324 -1930.102222
119832  gdb_119833                 CCOC1=NCC(C)C1       5.26862    0.769620    0.695500   0.9128   85.18 -0.2407  0.0394  0.2801  1707.9910  0.194256 -404.383222 -404.373507 -404.372563 -404.418389  35.525 -2073.182432 -2086.638735 -2099.086631 -1925.630593
119833  gdb_119834                 CCOC1=NCC(C)N1       4.29308    0.857620    0.790390   1.5963   81.02 -0.2124  0.0651  0.2774  1555.4479  0.183319 -420.436482 -420.426988 -420.426044 -420.471357  34.781 -1957.999390 -1970.705192 -1982.560092 -1816.641693
119834  gdb_119835                 CCOC1=NCC(O)C1       4.34151    0.832080    0.772230   0.9436   77.90 -0.2437  0.0377  0.2814  1551.9389  0.170671 -440.306864 -440.297481 -440.296536 -440.341778  34.193 -1888.933867 -1900.820770 -1912.082046 -1754.338206
119835  gdb_119836                 COCC1=CCC(C)C1       5.15330    0.724000    0.655880   1.1058   89.71 -0.2240  0.0352  0.2593  1795.6057  0.204975 -388.300599 -388.290575 -388.289631 -388.336133  36.493 -2169.939927 -2184.091510 -2197.132402 -2016.241010
119836  gdb_119837                 COCC1=CCC(O)C1       4.18883    0.784870    0.736380   2.0606   82.12 -0.2350  0.0258  0.2608  1620.4138  0.181691 -424.225670 -424.216077 -424.215133 -424.260739  35.058 -1986.588072 -1999.232379 -2011.087279 -1845.712302
119837  gdb_119838                 COCC1=NCC(C)O1       2.90737    1.091250    0.960420   1.6331   76.29 -0.2450  0.0167  0.2617  1333.0657  0.170271 -440.295542 -440.285904 -440.284959 -440.332032  33.718 -1881.829210 -1893.556098 -1904.817375 -1748.222504
119838  gdb_119839                 OCCC1=CCC(O)C1       4.12377    0.747750    0.700640   2.0261   81.41 -0.2378  0.0215  0.2592  1650.7288  0.182234 -424.233704 -424.224081 -424.223137 -424.268859  35.556 -1991.629480 -2004.254961 -2016.109861 -1850.807675
119839  gdb_119840                 CCCC1=CCC2CC12       3.84126    0.868470    0.784500   0.2690   92.55 -0.2163  0.0301  0.2464  1583.3261  0.206797 -351.165878 -351.156795 -351.155851 -351.200221  34.906 -2222.077140 -2236.819836 -2249.860728 -2067.886884
119840  gdb_119841                 CCCC1=CCC2NC12       3.94552    0.867210    0.782940   1.5307   89.12 -0.2233  0.0231  0.2464  1564.3717  0.195351 -367.204385 -367.195422 -367.194478 -367.238669  34.122 -2097.636458 -2111.565275 -2124.013171 -1949.786552
119841  gdb_119842                 CCCC1=CCC2OC12       4.03585    0.865300    0.784240   1.8807   84.99 -0.2337  0.0096  0.2433  1544.5840  0.182541 -387.088114 -387.079243 -387.078299 -387.122348  33.404 -2036.946297 -2050.044293 -2061.899193 -1895.802580
119842  gdb_119843                 CCNC1=NCC2OC12       4.57733    0.916550    0.812590   2.3614   78.77 -0.2192  0.0207  0.2400  1449.8636  0.160057 -419.200529 -419.191918 -419.190973 -419.234548  32.007 -1810.279379 -1821.762166 -1832.430446 -1681.755495
119843  gdb_119844                 CCOC1=NCC2CC12       4.38555    0.962050    0.844650   0.9625   81.20 -0.2376  0.0345  0.2721  1428.3558  0.172084 -403.159310 -403.150805 -403.149861 -403.192882  32.104 -1933.018257 -1945.456740 -1956.718644 -1797.836503
119844  gdb_119845                 CCOC1=NCC2CN12       4.41008    1.005120    0.875850   0.9525   77.39 -0.2348  0.0354  0.2702  1370.7296  0.160465 -419.199272 -419.190914 -419.189970 -419.232737  31.087 -1809.490600 -1821.132147 -1831.801055 -1680.619077
119845  gdb_119846                 CCOC1=NCC2NC12       4.50841    0.960540    0.843510   2.0567   77.90 -0.2394  0.0248  0.2642  1409.6852  0.160591 -419.195450 -419.187073 -419.186129 -419.228970  31.337 -1807.092261 -1818.721885 -1829.390793 -1678.255250
119846  gdb_119847                 CCOC1=NCC2OC12       4.60834    0.959940    0.844690   1.7737   74.00 -0.2443  0.0104  0.2547  1389.2692  0.147760 -439.077545 -439.069264 -439.068320 -439.111029  30.588 -1745.376750 -1756.178063 -1766.253975 -1623.254714
119847  gdb_119848                 COCC1=CCC2CC12       4.28656    0.899910    0.794250   1.1052   85.64 -0.2172  0.0312  0.2484  1505.4275  0.182738 -387.077823 -387.068963 -387.068019 -387.111890  33.188 -2030.488602 -2043.593500 -2055.448400 -1889.240091
119848  gdb_119849                 COCC1=CCC2NC12       4.41973    0.897660    0.792310   1.9047   82.27 -0.2238  0.0242  0.2480  1487.1487  0.171357 -403.116145 -403.107430 -403.106486 -403.150099  32.368 -1905.931831 -1918.238537 -1929.500441 -1770.989785
119849  gdb_119850                 COCC1=CCC2OC12       4.52742    0.895900    0.792490   1.7914   78.10 -0.2341  0.0109  0.2449  1467.0983  0.158549 -422.999772 -422.991151 -422.990207 -423.033677  31.648 -1845.177664 -1856.654804 -1867.323712 -1716.942435
119850  gdb_119851                 COCC1=NCC2CN12       3.24388    1.211040    1.096740   1.6736   76.02 -0.2410 -0.0036  0.2374  1186.3166  0.160039 -419.174801 -419.166249 -419.165305 -419.209033  31.160 -1794.134827 -1805.654637 -1816.323545 -1665.744603
119851  gdb_119852                 OCCC1=CCC2CC12       3.92213    0.864730    0.782420   1.4869   84.92 -0.2195  0.0260  0.2455  1514.7154  0.183351 -387.085935 -387.077055 -387.076111 -387.120108  33.655 -2035.578955 -2048.671303 -2060.526203 -1894.396960
119852  gdb_119853                 OCCC1=CCC2NC12       4.03191    0.862950    0.780930   2.7936   81.51 -0.2264  0.0191  0.2455  1495.7824  0.171884 -403.124341 -403.115578 -403.114634 -403.158494  32.868 -1911.074894 -1923.351481 -1934.613385 -1776.257723
119853  gdb_119854                 OCCC1=CCC2OC12       4.12751    0.860950    0.782020   2.8733   77.39 -0.2374  0.0054  0.2429  1476.0320  0.159049 -423.008000 -422.999322 -422.998378 -423.042130  32.153 -1850.340808 -1861.782180 -1872.451088 -1722.246769
119854  gdb_119855                 OCCC1=CCN2CC12       4.13063    0.863180    0.786790   0.9410   81.33 -0.2155  0.0156  0.2312  1487.4547  0.171621 -403.121390 -403.112648 -403.111704 -403.155535  32.691 -1909.223115 -1921.512879 -1932.774783 -1774.400924
119855  gdb_119856                  CCCC1=CCCC1=O       3.22541    0.968900    0.799300   3.0830   86.93 -0.2345 -0.0375  0.1970  1509.2688  0.182463 -387.145633 -387.136175 -387.135231 -387.180770  34.401 -2073.039987 -2085.769635 -2097.624535 -1932.462911
119856  gdb_119857                  CCCC1=CCNC1=O       3.32287    0.990380    0.813860   3.6817   83.13 -0.2407 -0.0182  0.2225  1461.5538  0.171407 -403.212034 -403.202638 -403.201694 -403.247033  33.977 -1966.103041 -1977.982414 -1989.244318 -1831.816743
119857  gdb_119858                  CCCC1=CCOC1=N       3.35390    0.982150    0.811100   2.8414   84.65 -0.2410 -0.0226  0.2185  1464.7230  0.171583 -403.186733 -403.177683 -403.176739 -403.221146  33.285 -1950.226436 -1962.322927 -1973.584831 -1815.572417
119858  gdb_119859                  CCCC1=CCOC1=O       3.40937    0.986950    0.816550   4.2783   79.14 -0.2662 -0.0362  0.2300  1441.2836  0.159405 -423.088881 -423.079961 -423.079017 -423.123325  32.306 -1901.094364 -1912.383878 -1923.052786 -1773.197362
119859  gdb_119860                  CCNC1=NCCC1=O       3.24572    1.016830    0.795580   0.6461   80.92 -0.2240 -0.0492  0.1748  1459.9603  0.159632 -419.253998 -419.244665 -419.243720 -419.289476  33.212 -1843.831658 -1854.861383 -1865.529664 -1716.223310
119860  gdb_119861                  CCOC1=NCCC1=O       3.27970    1.057800    0.816010   2.1551   75.90 -0.2423 -0.0553  0.1870  1411.7405  0.147226 -439.124595 -439.115633 -439.114688 -439.159203  31.857 -1774.901049 -1785.275028 -1795.350312 -1653.484332
119861  gdb_119862         C[NH2+]CC1=CN[CH-]C1=O       3.51889    1.067040    0.848650   2.8539   79.95 -0.1784  0.0506  0.2290  1364.5561  0.161287 -419.230101 -419.221287 -419.220343 -419.263551  33.461 -1828.836075 -1840.191478 -1850.860386 -1699.955139
119862  gdb_119863                  COCC1=CCCC1=O       3.25075    0.988190    0.772320   2.4100   80.29 -0.2371 -0.0377  0.1994  1481.0549  0.158440 -423.057360 -423.048105 -423.047161 -423.092460  32.663 -1881.314653 -1892.393952 -1903.062860 -1753.829297
119863  gdb_119864                  COCC1=CCNC1=O       3.38342    0.996940    0.781320   2.8990   76.21 -0.2433 -0.0179  0.2254  1441.7562  0.147337 -439.123338 -439.114129 -439.113184 -439.158340  32.264 -1774.112270 -1784.331254 -1794.406539 -1652.942792
119864  gdb_119865                  COCC1=CCOC1=N       3.47080    0.992900    0.783410   2.2134   77.90 -0.2428 -0.0223  0.2205  1439.2130  0.147501 -439.098451 -439.089593 -439.088649 -439.132818  31.583 -1758.495454 -1768.934693 -1779.010605 -1636.927508
119865  gdb_119866                  COCC1=CCOC1=O       3.51126    0.989400    0.783260   3.8981   72.33 -0.2653 -0.0364  0.2290  1421.6047  0.135316 -459.000057 -458.991332 -458.990387 -459.034453  30.597 -1709.023272 -1718.657417 -1728.139706 -1594.211087
119866  gdb_119867              C1CC(=O)C(=C1)CCO       3.25753    0.965190    0.797470   2.9319   79.41 -0.2400 -0.0429  0.1971  1443.9983  0.159157 -423.066592 -423.057389 -423.056444 -423.101578  33.102 -1887.107816 -1898.219745 -1908.888026 -1759.550924
119867  gdb_119868              C1C=C(C(=O)N1)CCO       3.36117    0.986480    0.812150   3.7599   75.61 -0.2457 -0.0238  0.2218  1396.5236  0.148238 -439.132959 -439.123877 -439.122933 -439.167604  32.623 -1780.149534 -1790.448212 -1800.524124 -1658.756036
119868  gdb_119869                  OCCC1=CCOC1=N       3.39651    0.978750    0.809450   2.6316   77.20 -0.2432 -0.0281  0.2151  1398.9115  0.148335 -439.107734 -439.098952 -439.098008 -439.141948  31.969 -1764.320620 -1774.807550 -1784.883462 -1642.656665
119869  gdb_119870              C1C=C(C(=O)O1)CCO       3.44680    0.982410    0.814340   3.5692   71.72 -0.2629 -0.0418  0.2211  1376.9392  0.136162 -459.009422 -459.000786 -458.999841 -459.043594  30.983 -1714.899893 -1724.589887 -1734.072176 -1599.947147
119870  gdb_119871                   CC1CCC=C1CCO       2.88048    0.950570    0.776390   1.2602   88.50 -0.2266  0.0279  0.2545  1540.7962  0.205799 -388.306749 -388.296779 -388.295835 -388.342042  36.927 -2173.799108 -2187.984576 -2201.025468 -2019.948961
119871  gdb_119872                   CC1OCC=C1CCO       3.12918    0.938750    0.784130   1.7095   81.64 -0.2269  0.0176  0.2445  1489.0931  0.181503 -424.228505 -424.218659 -424.217714 -424.263991  35.453 -1988.367061 -2000.852607 -2012.706880 -1847.752961
119872  gdb_119873                   CCCC1=CCCC1C       2.82830    0.941650    0.773340   0.2834   96.03 -0.2233  0.0347  0.2580  1619.0193  0.229228 -352.387650 -352.377461 -352.376517 -352.423148  38.178 -2360.898446 -2376.724223 -2390.951107 -2194.062001
119873  gdb_119874                   CCCC1=CCCC1O       2.98928    0.951380    0.785150   1.3231   89.12 -0.2288  0.0283  0.2571  1561.6556  0.205683 -388.312682 -388.302670 -388.301726 -388.348194  37.022 -2177.522118 -2191.681232 -2204.722124 -2023.809396
119874  gdb_119875                   CCCC1=CCOC1C       3.00484    0.926210    0.784540   1.7151   89.20 -0.2236  0.0247  0.2483  1572.4279  0.204899 -388.309501 -388.299411 -388.298467 -388.345358  36.729 -2175.526012 -2189.636180 -2202.677072 -2022.029781
119875  gdb_119876                   CCOC1=NCCC1C       2.93033    1.056510    0.811610   0.9573   84.73 -0.2406  0.0388  0.2794  1491.2449  0.194435 -404.383253 -404.373514 -404.372570 -404.418460  35.479 -2073.201885 -2086.643128 -2099.091024 -1925.675146
119876  gdb_119877                   CCOC1=NCCC1O       3.05298    1.057530    0.819050   1.3965   77.42 -0.2478  0.0286  0.2763  1440.2058  0.170894 -440.305519 -440.296027 -440.295083 -440.340548  34.241 -1888.089867 -1899.908372 -1911.170276 -1753.566370
119877  gdb_119878                   CCOC1=NCCN1C       3.07677    1.094660    0.832270   1.5154   82.05 -0.2024  0.0640  0.2664  1439.0382  0.183020 -420.428531 -420.418801 -420.417857 -420.463739  34.579 -1953.010066 -1965.567776 -1977.422676 -1811.861329
119878  gdb_119879                   COCC1=CCCC1C       2.89767    0.973210    0.759190   1.1219   89.48 -0.2240  0.0354  0.2595  1578.6696  0.205130 -388.299733 -388.289715 -388.288771 -388.335170  36.483 -2169.396504 -2183.551852 -2196.592744 -2015.636719
119879  gdb_119880                   COCC1=CCCC1O       3.14473    0.947350    0.781110   0.8077   82.05 -0.2383  0.0221  0.2604  1521.7101  0.181846 -424.225916 -424.216136 -424.215191 -424.261397  35.161 -1986.742440 -1999.269402 -2011.123674 -1846.125203
119880  gdb_119881                   COCC1=CCOC1C       3.19361    0.952200    0.769370   2.1015   82.56 -0.2256  0.0249  0.2504  1526.9923  0.180804 -424.221164 -424.211275 -424.210331 -424.256765  35.025 -1983.760517 -1996.219081 -2008.073981 -1843.218581
119881  gdb_119882                   OCCC1=CCCC1O       3.04002    0.949350    0.783570   2.6457   81.58 -0.2320  0.0250  0.2570  1495.1055  0.182224 -424.232482 -424.222667 -424.221723 -424.267860  35.773 -1990.862664 -2003.367663 -2015.222563 -1850.180794
119882  gdb_119883                   CCCC1=CCCCC1       3.78480    0.794460    0.708310   0.2187   96.35 -0.2240  0.0345  0.2585  1736.9811  0.230457 -352.391324 -352.381548 -352.380604 -352.426530  37.077 -2363.203914 -2379.288852 -2393.515736 -2196.184236
119883  gdb_119884                   CCCC1=CCCOC1       3.98511    0.805820    0.719050   1.1940   89.44 -0.2329  0.0266  0.2595  1674.9036  0.206419 -388.306855 -388.297294 -388.296350 -388.342006  35.536 -2173.865624 -2188.307743 -2201.348635 -2019.926371
119884  gdb_119885                   CCCC1=CCOCC1       4.06206    0.792010    0.711940   1.4273   89.31 -0.2322  0.0269  0.2591  1680.5464  0.206406 -388.307087 -388.297553 -388.296608 -388.342128  35.510 -2174.011206 -2188.470268 -2201.510532 -2020.002927
119885  gdb_119886                   CCCC1=NCCCO1       4.20001    0.844620    0.730950   1.7641   84.61 -0.2379  0.0349  0.2728  1630.2790  0.195051 -404.381492 -404.372018 -404.371074 -404.416821  34.627 -2072.096841 -2085.704374 -2098.152270 -1924.646659
119886  gdb_119887                   CCOC1=NCCCC1       4.12430    0.891810    0.762580   0.8684   85.38 -0.2348  0.0375  0.2723  1569.4781  0.195532 -404.384289 -404.375062 -404.374118 -404.418716  34.466 -2073.851984 -2087.614511 -2100.062407 -1925.835789
119887  gdb_119888                   CCOC1=NCCNC1       4.23244    0.896300    0.768430   0.4956   81.73 -0.2105  0.0340  0.2445  1536.3642  0.184372 -420.419680 -420.410568 -420.409624 -420.454011  33.780 -1947.455984 -1960.401494 -1972.256394 -1805.756921
119888  gdb_119889                   CCOC1=NCCOC1       4.33819    0.902340    0.774320   0.9102   78.42 -0.2324  0.0296  0.2620  1507.7196  0.171493 -440.298120 -440.289127 -440.288183 -440.332390  32.901 -1883.446928 -1895.578560 -1906.840464 -1748.447152
119889  gdb_119890                   COCC1=CCCCC1       3.97608    0.837990    0.718210   1.0354   89.59 -0.2247  0.0367  0.2613  1652.2451  0.206539 -388.304033 -388.294488 -388.293544 -388.338942  35.315 -2172.094793 -2186.546953 -2199.587845 -2018.003683
119890  gdb_119891                   COCC1=CCCOC1       4.20322    0.847120    0.729210   1.4257   82.49 -0.2339  0.0282  0.2621  1587.9728  0.182501 -424.218660 -424.209345 -424.208401 -424.253447  33.759 -1982.189234 -1995.007988 -2006.862888 -1841.136506
119891  gdb_119892                   COCC1=CCOCC1       4.27837    0.836700    0.722970   2.0950   82.56 -0.2327  0.0289  0.2616  1595.2854  0.182479 -424.219766 -424.210470 -424.209526 -424.254495  33.738 -1982.883259 -1995.713936 -2007.568836 -1841.794136
119892  gdb_119893                   COCC1=NCCCO1       4.32577    0.886930    0.763470   2.1078   78.29 -0.2383  0.0329  0.2711  1532.2942  0.171171 -440.286774 -440.277568 -440.276624 -440.321653  32.821 -1876.327211 -1888.325183 -1899.587087 -1741.709588
119893  gdb_119894                 C1CCC(=CC1)CCO       3.84853    0.792160    0.707820   1.4579   88.69 -0.2275  0.0308  0.2582  1663.4785  0.207086 -388.311401 -388.301860 -388.300915 -388.346327  35.797 -2176.718279 -2191.172949 -2204.213214 -2022.637837
119894  gdb_119895                 C1COCC(=C1)CCO       4.05606    0.803080    0.718490   0.9263   81.80 -0.2363  0.0228  0.2591  1601.9684  0.182983 -424.226952 -424.217603 -424.216658 -424.261913  34.272 -1987.392539 -2000.189958 -2012.044230 -1846.448998
119895  gdb_119896                   C1COCC=C1CCO       4.13292    0.789600    0.711630   1.9681   81.72 -0.2357  0.0229  0.2586  1606.7840  0.182989 -424.227005 -424.217693 -424.216749 -424.261820  34.238 -1987.425797 -2000.246433 -2012.101333 -1846.390639
119896  gdb_119897                 C1CN=C(OC1)CCO       4.28400    0.845000    0.730430   2.0005   77.11 -0.2415  0.0318  0.2733  1555.9495  0.171715 -440.301808 -440.292578 -440.291633 -440.336732  33.353 -1885.761181 -1897.744093 -1909.005370 -1751.171796
119897  gdb_119898                CC1(C)C(O)C1CCO       2.75919    1.039920    0.955270   3.2573   82.90 -0.2327  0.0607  0.2934  1390.4800  0.203734 -425.415370 -425.404705 -425.403761 -425.450530  39.805 -2105.283910 -2119.032632 -2132.073524 -1951.094281
119898  gdb_119899                CC1(O)C(O)C1CCO       2.75770    0.862070    0.807110   3.7362   75.36 -0.2334  0.0612  0.2947  1524.4848  0.179148 -461.333694 -461.322802 -461.321857 -461.369822  39.545 -1917.698252 -1929.526797 -1941.381069 -1777.230990
119899  gdb_119900                CC1C(CCO)C1(C)C       2.54793    0.856400    0.791840   1.3067   90.04 -0.2521  0.0784  0.3305  1635.9026  0.226309 -389.483755 -389.472220 -389.471276 -389.520480  41.980 -2284.529346 -2299.509868 -2313.736752 -2118.206830
119900  gdb_119901                CC1C(CCO)C1(C)O       2.57049    0.859460    0.791180   1.7130   82.72 -0.2397  0.0755  0.3152  1586.1711  0.202626 -425.409258 -425.398036 -425.397092 -425.445650  40.847 -2101.448575 -2114.847775 -2127.888667 -1948.032037
119901  gdb_119902                CC1N(CCO)C1(C)C       2.10825    1.124660    0.963830   3.1659   86.90 -0.2265  0.0745  0.3009  1418.5761  0.214965 -405.526116 -405.515157 -405.514212 -405.562055  40.560 -2162.507083 -2176.959870 -2190.593131 -2002.068720
119902  gdb_119903                CCCC1C(C)C1(C)C       2.51332    0.855780    0.791110   0.0534   97.32 -0.2487  0.0798  0.3285  1706.4146  0.249736 -353.563390 -353.551648 -353.550704 -353.600240  43.249 -2470.834258 -2487.462619 -2502.875495 -2291.475243
119903  gdb_119904                CCCC1C(C)C1(C)O       2.53699    0.859190    0.790660   1.3544   89.96 -0.2376  0.0750  0.3126  1656.1314  0.226084 -389.488919 -389.477507 -389.476563 -389.525370  42.102 -2287.769802 -2302.827508 -2317.054392 -2121.275349
119904  gdb_119905                CCCC1C(O)C1(C)C       2.66410    0.859450    0.805890   1.2837   90.21 -0.2414  0.0615  0.3029  1647.7292  0.226092 -389.488202 -389.476753 -389.475809 -389.524840  41.981 -2287.319878 -2302.354366 -2316.581250 -2120.942769
119905  gdb_119906                CCCC1C(O)C1(C)O       2.70719    0.867010    0.810500   2.1106   82.92 -0.2295  0.0654  0.2949  1590.9173  0.202366 -425.412886 -425.401704 -425.400760 -425.449357  40.871 -2103.725178 -2117.149478 -2130.190370 -1950.358213
119906  gdb_119907                CCCC1N(C)C1(C)C       2.73093    0.857720    0.808470   1.2132   94.12 -0.2096  0.0786  0.2883  1662.0855  0.237557 -369.597962 -369.586289 -369.585345 -369.634783  42.590 -2343.924328 -2359.706806 -2374.526686 -2170.924489
119907  gdb_119908                CCOC1C(C)C1(C)C       2.56853    0.962700    0.888620   0.9089   90.80 -0.2312  0.0824  0.3135  1540.2736  0.225660 -389.484078 -389.472624 -389.471680 -389.520524  41.669 -2284.732031 -2299.763382 -2313.990266 -2118.234441
119908  gdb_119909                CCOC1C(C)C1(C)O       2.62534    0.958930    0.885860   1.2255   83.41 -0.2306  0.0800  0.3105  1492.9283  0.202002 -425.408986 -425.397870 -425.396926 -425.445088  40.502 -2101.277892 -2114.743608 -2127.784500 -1947.679377
119909  gdb_119910                CCOC1C(O)C1(C)C       2.74552    0.959350    0.904630   1.8648   83.54 -0.2235  0.0712  0.2948  1486.9791  0.202195 -425.406691 -425.395578 -425.394634 -425.443004  40.206 -2099.837759 -2113.305357 -2126.346249 -1946.371648
119910  gdb_119911                CCOC1C(O)C1(C)O       2.40213    1.063480    0.929460   1.3455   75.76 -0.2244  0.0727  0.2971  1396.2003  0.178494 -461.331702 -461.320876 -461.319931 -461.367618  39.158 -1916.448254 -1928.318214 -1940.172487 -1775.847960
119911  gdb_119912                CN1C(CCO)C1(C)C       2.76560    0.858010    0.808580   0.5854   86.86 -0.2122  0.0774  0.2895  1592.9188  0.214158 -405.518209 -405.506765 -405.505820 -405.554815  41.308 -2157.545369 -2171.693815 -2185.327075 -1997.525554
119912  gdb_119913                COCC1C(C)C1(C)C       2.62587    0.908620    0.839150   0.9565   91.03 -0.2467  0.0797  0.3265  1589.7515  0.226017 -389.476099 -389.464634 -389.463690 -389.512854  41.404 -2279.725137 -2294.749585 -2308.976469 -2113.421447
119913  gdb_119914                COCC1C(C)C1(C)O       2.65472    0.913240    0.839280   1.7500   83.68 -0.2410  0.0730  0.3141  1538.5355  0.202240 -425.401413 -425.390216 -425.389272 -425.437891  40.314 -2096.525767 -2109.940654 -2122.981546 -1943.163195
119914  gdb_119915                COCC1C(O)C1(C)C       2.99873    0.946110    0.900400   2.1011   83.71 -0.2432  0.0702  0.3134  1472.7297  0.203423 -425.403594 -425.392913 -425.391969 -425.438940  39.433 -2097.894364 -2111.633046 -2124.673938 -1943.821452
119915  gdb_119916                COCC1C(O)C1(C)O       2.31789    1.062550    0.912270   2.2116   76.17 -0.2317  0.0666  0.2983  1406.8913  0.178817 -461.324693 -461.313873 -461.312928 -461.360642  38.944 -1912.050043 -1923.923769 -1935.778041 -1771.470457
119916  gdb_119917                COCC1N(C)C1(C)C       2.84901    0.912330    0.859320   2.1423   87.85 -0.2134  0.0768  0.2902  1545.6274  0.213969 -405.509973 -405.498641 -405.497697 -405.546432  40.690 -2152.377205 -2166.595932 -2180.229820 -1992.265146
119917  gdb_119918                 CC1C(C#C)N1CCO       2.60383    1.023930    0.899690   2.7412   82.76 -0.2346  0.0268  0.2614  1385.5105  0.168607 -403.079288 -403.069277 -403.068333 -403.114626  36.781 -1882.803731 -1894.297186 -1905.559090 -1748.730159
119918  gdb_119919                 CC1C(C#N)N1CCO       2.65611    1.022120    0.903180   3.0856   77.30 -0.2576  0.0060  0.2636  1357.8363  0.158222 -419.185271 -419.175574 -419.174630 -419.220509  34.800 -1800.704846 -1811.506159 -1822.175067 -1672.945897
119919  gdb_119920                 CC1C(CCO)C1C#C       2.14022    1.061860    0.866070   1.2706   85.22 -0.2394  0.0485  0.2879  1446.1100  0.180003 -387.042523 -387.031979 -387.031035 -387.078390  38.272 -2008.337534 -2020.385707 -2032.240607 -1868.218540
119920  gdb_119921                 CC1C(CCO)C1C#N       2.10725    1.324930    0.990010   5.1853   79.75 -0.2588  0.0200  0.2788  1277.2733  0.169950 -403.150108 -403.140083 -403.139139 -403.185930  35.924 -1927.243919 -1938.728589 -1949.990493 -1793.474060
119921  gdb_119922                 CCCC1C(C#C)N1C       2.19695    1.065800    0.870300   1.1645   89.04 -0.2207  0.0354  0.2561  1477.2878  0.191527 -367.152928 -367.142323 -367.141379 -367.188934  38.620 -2065.346727 -2078.245175 -2090.693071 -1918.577392
119922  gdb_119923                 CCCC1C(C#N)N1C       2.24908    1.064990    0.877230   3.0606   83.77 -0.2451  0.0148  0.2599  1449.2869  0.181327 -383.260017 -383.249788 -383.248844 -383.295802  36.493 -1983.941867 -1996.187078 -2008.041978 -1843.411226
119923  gdb_119924                 CCCC1C(C)C1C#C       2.11496    1.059680    0.864780   0.7711   92.34 -0.2374  0.0501  0.2875  1509.3196  0.203434 -351.122494 -351.111751 -351.110806 -351.158510  39.529 -2194.853290 -2208.554321 -2221.594586 -2041.712856
119924  gdb_119925                 CCCC1C(C)C1C#N       2.16366    1.057670    0.870740   4.0499   87.00 -0.2792  0.0320  0.3113  1482.2862  0.193344 -367.231418 -367.221070 -367.220126 -367.267262  37.312 -2114.599908 -2127.659626 -2140.107522 -1967.728917
119925  gdb_119926                 CCCC1C(O)C1C#C       2.53051    0.953570    0.862800   1.0167   85.63 -0.2465  0.0379  0.2845  1486.2839  0.179546 -387.046527 -387.035955 -387.035011 -387.082839  38.264 -2010.850080 -2022.880683 -2034.735583 -1871.010327
119926  gdb_119927                 CCCC1C(O)C1C#N       2.52494    0.962030    0.860900   3.8371   80.56 -0.2717  0.0263  0.2981  1462.6092  0.169725 -403.153831 -403.143798 -403.142853 -403.189384  35.998 -1929.580135 -1941.059785 -1952.321061 -1795.641476
119927  gdb_119928                 CCCN1C(C)C1C#C       2.38569    0.993880    0.867570   1.0349   89.69 -0.2206  0.0368  0.2574  1493.2131  0.191361 -367.155370 -367.144771 -367.143827 -367.191249  38.731 -2066.879104 -2079.781317 -2092.229213 -1920.030075
119928  gdb_119929                 CCCN1C(C)C1C#N       2.42310    0.997370    0.875410   3.2391   84.30 -0.2452  0.0162  0.2614  1461.3567  0.181094 -383.262600 -383.252366 -383.251422 -383.298293  36.633 -1985.562723 -1997.804796 -2009.659696 -1844.974351
119929  gdb_119930                 CCNC1C(N)C1C#N       2.36836    1.062520    0.925510   3.0411   80.95 -0.2220  0.0254  0.2474  1386.6378  0.170845 -399.311728 -399.301598 -399.300654 -399.347308  36.486 -1867.786814 -1879.204967 -1890.466871 -1733.504908
119930  gdb_119931                 CCNC1C(O)C1C#N       2.50768    1.033560    0.914520   3.8617   77.77 -0.2265  0.0230  0.2495  1383.1136  0.158207 -419.190745 -419.180812 -419.179867 -419.226361  35.384 -1804.139831 -1814.793051 -1825.461332 -1676.618079
119931  gdb_119932                 CCOC1C(C)C1C#C       2.07847    1.227940    0.982350   0.9680   86.02 -0.2268  0.0494  0.2762  1354.2007  0.179282 -387.041062 -387.030607 -387.029663 -387.076761  37.945 -2007.420744 -2019.524765 -2031.379665 -1867.196328
119932  gdb_119933                 CCOC1C(C)C1C#N       2.12130    1.229950    0.991990   4.0144   80.76 -0.2566  0.0311  0.2876  1325.6866  0.169090 -403.150016 -403.139925 -403.138981 -403.185673  35.772 -1927.186188 -1938.629442 -1949.891346 -1793.312790
119933  gdb_119934                 CCOC1C(N)C1C#N       2.16105    1.247550    1.006140   4.5074   77.10 -0.2403  0.0275  0.2678  1288.1278  0.158029 -419.190957 -419.180881 -419.179936 -419.226738  35.405 -1804.272863 -1814.836349 -1825.504630 -1676.854650
119934  gdb_119935                 CCOC1C(O)C1C#C       2.40433    1.132730    0.991240   0.8001   78.93 -0.2311  0.0379  0.2691  1316.3345  0.155506 -422.960878 -422.950661 -422.949717 -422.996515  36.631 -1820.771329 -1831.246965 -1841.915873 -1693.622946
119935  gdb_119936                 CCOC1C(O)C1C#N       2.42846    1.119960    0.968920   5.0770   73.85 -0.2538  0.0262  0.2800  1310.1635  0.145519 -439.068073 -439.058374 -439.057430 -439.103396  34.333 -1739.432985 -1749.344490 -1759.420402 -1618.464938
119936  gdb_119937                 CN1C(CCO)C1C#C       2.49400    0.965630    0.850330   1.2099   82.31 -0.2231  0.0349  0.2580  1447.1791  0.168114 -403.072086 -403.061756 -403.060812 -403.107696  37.322 -1878.284412 -1889.577691 -1900.839595 -1744.381521
119937  gdb_119938                 CN1C(CCO)C1C#N       2.53141    0.968590    0.855550   4.2807   76.97 -0.2483  0.0137  0.2621  1417.5443  0.157817 -419.178754 -419.168776 -419.167832 -419.214211  35.238 -1796.615370 -1807.240353 -1817.909261 -1668.993845
119938  gdb_119939                 COCC1C(C#C)N1C       2.27702    1.093160    0.890910   1.8574   82.72 -0.2250  0.0337  0.2587  1410.0059  0.167675 -403.062906 -403.052536 -403.051592 -403.098847  36.838 -1872.523879 -1883.792058 -1895.053962 -1738.828694
119939  gdb_119940                 COCC1C(C#N)N1C       2.31924    1.109360    0.906770   3.0064   77.37 -0.2499  0.0132  0.2630  1371.1698  0.157439 -419.169622 -419.159613 -419.158669 -419.205464  34.734 -1790.884958 -1801.490488 -1812.159396 -1663.505024
119940  gdb_119941                 COCC1C(C)C1C#C       2.17122    1.107480    0.894470   1.2808   85.96 -0.2391  0.0488  0.2879  1429.8928  0.179587 -387.033761 -387.023249 -387.022305 -387.069787  37.732 -2002.839301 -2014.907554 -2026.762454 -1862.820080
119941  gdb_119942                 COCC1C(C)C1C#N       2.21777    1.126350    0.913370   3.9717   80.57 -0.2599  0.0308  0.2907  1387.8720  0.169438 -403.142518 -403.132382 -403.131437 -403.178443  35.544 -1922.481126 -1933.896142 -1945.157418 -1788.775900
119942  gdb_119943                 COCC1C(O)C1C#C       2.27853    1.132560    0.927020   0.4713   78.61 -0.2469  0.0366  0.2835  1351.6374  0.155899 -422.957522 -422.947289 -422.946345 -422.993441  36.360 -1818.665409 -1829.131004 -1839.799912 -1691.693983
119943  gdb_119944                 COCC1C(O)C1C#N       2.25222    1.170080    0.942400   3.4514   73.51 -0.2576  0.0255  0.2831  1314.4814  0.145686 -439.064923 -439.055051 -439.054107 -439.100753  34.272 -1737.456332 -1747.259277 -1757.335189 -1616.806431
119944  gdb_119945                 OCCC1C(O)C1C#C       2.68512    1.101510    1.014400   3.9865   78.63 -0.2277  0.0529  0.2807  1270.7926  0.157243 -422.970327 -422.960620 -422.959676 -423.004913  36.106 -1826.700662 -1837.496327 -1848.165235 -1698.892766
119945  gdb_119946                 OCCC1C(O)C1C#N       2.57050    0.958050    0.860340   3.6805   73.08 -0.2647  0.0216  0.2863  1398.7594  0.146438 -439.074093 -439.064338 -439.063394 -439.109404  34.667 -1743.210589 -1753.086954 -1763.162866 -1622.235012
119946  gdb_119947                 CC1C(C=O)N1CCO       2.34255    1.311370    1.100360   3.6108   77.49 -0.2361 -0.0487  0.1873  1206.1289  0.169074 -440.252682 -440.242893 -440.241949 -440.287542  35.441 -1854.934174 -1866.566309 -1877.828213 -1720.304628
119947  gdb_119948                 CC1C(CCO)C1C=O       1.93041    1.043650    0.793280   2.6823   80.72 -0.2426 -0.0181  0.2245  1516.4566  0.180319 -424.218964 -424.208535 -424.207591 -424.255171  37.021 -1982.379997 -1994.499706 -2006.354606 -1842.218332
119948  gdb_119949                 CC1C(CCO)N1C=O       2.51178    0.934260    0.807760   3.6643   77.61 -0.2461  0.0094  0.2555  1490.5049  0.168826 -440.274705 -440.264443 -440.263499 -440.310592  35.926 -1868.753805 -1880.089128 -1891.351032 -1734.768711
119949  gdb_119950                 CCCC1C(C)C1C=O       1.91198    1.036940    0.790510   3.4128   87.92 -0.2405 -0.0158  0.2246  1585.2665  0.203773 -388.298857 -388.288219 -388.287275 -388.335211  38.285 -2168.846807 -2182.613099 -2195.653991 -2015.662447
119950  gdb_119951                 CCCC1C(C)N1C=O       2.46696    0.937120    0.809500   3.7693   84.75 -0.2438  0.0115  0.2553  1554.7957  0.192288 -404.355027 -404.344549 -404.343605 -404.391071  37.204 -2055.489816 -2068.467329 -2080.915225 -1908.488302
119951  gdb_119952                 CCCC1C(C=O)N1C       2.38245    1.041290    0.914650   1.5272   84.77 -0.2285 -0.0340  0.1945  1440.1512  0.191973 -404.331270 -404.320880 -404.319935 -404.367040  37.264 -2040.582084 -2053.614819 -2066.062087 -1893.408634
119952  gdb_119953                 CCCC1C(O)C1C=O       2.64961    0.845990    0.748850   2.8965   81.46 -0.2407 -0.0181  0.2225  1616.3728  0.180297 -424.222775 -424.212486 -424.211542 -424.258873  36.873 -1984.771434 -1996.978994 -2008.833894 -1844.541370
119953  gdb_119954                 CCCN1C(C)C1C=O       2.45565    1.009140    0.915140   1.5759   85.48 -0.2284 -0.0331  0.1953  1447.4567  0.191766 -404.333865 -404.323466 -404.322522 -404.369561  37.403 -2042.210470 -2055.237557 -2067.685453 -1894.990584
119954  gdb_119955                 CCOC1C(C)C1C=O       1.94786    1.156740    0.876680   3.0913   81.71 -0.2380 -0.0163  0.2217  1441.6136  0.179523 -424.219545 -424.209152 -424.208207 -424.255643  36.745 -1982.744580 -1994.886879 -2006.741152 -1842.514516
119955  gdb_119956                 CCOC1C(O)C1C=O       2.53514    0.994280    0.863180   3.6567   74.57 -0.2403 -0.0178  0.2225  1427.0692  0.156023 -460.138197 -460.128155 -460.127210 -460.174043  35.339 -1795.364745 -1805.949567 -1816.617847 -1668.091487
119956  gdb_119957                 CN1C(CCO)C1C=O       2.53243    0.990670    0.900120   2.3289   77.95 -0.2307 -0.0354  0.1953  1396.5687  0.168524 -440.249962 -440.239791 -440.238847 -440.285436  36.011 -1853.227350 -1864.619776 -1875.881680 -1718.983094
119957  gdb_119958                 COCC1C(C)C1C=O       1.91648    1.181800    0.866010   4.0696   81.59 -0.2393 -0.0114  0.2280  1439.7826  0.180062 -424.210622 -424.200285 -424.199341 -424.246765  36.410 -1977.145317 -1989.322757 -2001.177657 -1836.943491
119958  gdb_119959                 COCC1C(C)N1C=O       2.14217    1.276220    1.100410   4.7413   77.82 -0.2383  0.0244  0.2627  1249.6050  0.168633 -440.265982 -440.255837 -440.254893 -440.301545  35.301 -1863.280044 -1874.688785 -1885.950689 -1729.091637
119959  gdb_119960                 COCC1C(C=O)N1C       2.43986    1.103850    0.958660   0.9464   78.34 -0.2324 -0.0348  0.1976  1349.1210  0.168208 -440.241786 -440.231627 -440.230683 -440.277591  35.473 -1848.096836 -1859.496792 -1870.758696 -1714.060286
119960  gdb_119961                 COCC1C(O)C1C=O       2.71733    0.883210    0.774670   2.0542   74.97 -0.2448 -0.0222  0.2226  1526.2865  0.156387 -460.133937 -460.123887 -460.122942 -460.169889  35.111 -1792.691557 -1803.271358 -1813.939639 -1665.484815
119961  gdb_119962                 OCCC1C(O)C1C=O       2.71829    0.836400    0.743990   2.9008   73.91 -0.2454 -0.0230  0.2224  1554.6592  0.156974 -460.143001 -460.132958 -460.132014 -460.178958  35.573 -1798.379298 -1808.963492 -1819.632400 -1671.175694
119962  gdb_119963                  CC1C(CO)C1CCO       2.89085    0.766770    0.716000   0.8313   82.70 -0.2540  0.0733  0.3273  1688.4150  0.203848 -425.399459 -425.388299 -425.387355 -425.436589  39.560 -2095.299614 -2108.737719 -2121.778611 -1942.346178
119963  gdb_119964                  CC1C(CO)N1CCO       2.09162    1.055060    0.822690   2.5648   79.52 -0.2371  0.0547  0.2917  1486.0140  0.192716 -441.439353 -441.428857 -441.427913 -441.475408  38.067 -1971.729287 -1984.694878 -1997.142774 -1824.478652
119964  gdb_119965                  CCC1C(C)C1CCO       2.79735    0.767390    0.710080   1.3296   89.71 -0.2586  0.0756  0.3342  1760.2045  0.227329 -389.479405 -389.468070 -389.467126 -389.516500  40.841 -2281.799682 -2296.905706 -2311.132590 -2115.709344
119965  gdb_119966                  CCC1C(C)C1COC       2.91477    0.808540    0.752550   0.9422   90.60 -0.2468  0.0788  0.3256  1706.9760  0.226897 -389.471993 -389.460642 -389.459698 -389.509332  40.323 -2277.148585 -2292.244569 -2306.471453 -2111.211360
119966  gdb_119967                  CCC1C(C)N1CCO       3.14140    0.895610    0.795940   1.9562   86.41 -0.2194  0.0783  0.2977  1566.8729  0.216029 -405.517821 -405.506979 -405.506034 -405.554225  39.573 -2157.301896 -2171.828102 -2185.461362 -1997.155324
119967  gdb_119968                  CCC1C(CCO)N1C       2.98863    0.777330    0.726310   0.6197   86.56 -0.2131  0.0751  0.2882  1710.6368  0.215281 -405.511572 -405.500358 -405.499414 -405.548642  40.041 -2153.380592 -2167.673365 -2181.307253 -1993.651941
119968  gdb_119969                  CCC1C(COC)N1C       2.30496    0.969830    0.796160   2.2646   87.25 -0.2136  0.0746  0.2881  1594.9288  0.215056 -405.503502 -405.492334 -405.491390 -405.540527  39.461 -2148.316595 -2162.638232 -2176.272121 -1988.559706
119969  gdb_119970                  CCC1C(O)C1CCO       3.10188    0.924720    0.843340   3.3239   82.80 -0.2363  0.0605  0.2968  1503.5836  0.204891 -425.411091 -425.400633 -425.399689 -425.446897  38.549 -2102.598799 -2116.477415 -2129.518307 -1948.814541
119970  gdb_119971                  CCC1C(O)C1COC       3.08753    0.853620    0.826150   2.0891   83.49 -0.2484  0.0704  0.3187  1576.8780  0.204504 -425.399321 -425.388800 -425.387856 -425.435281  38.243 -2095.213018 -2109.052101 -2122.092993 -1941.525396
119971  gdb_119972                  CCCC1C(C)C1CC       2.75488    0.766830    0.710110   0.0444   96.96 -0.2559  0.0776  0.3335  1831.6960  0.250682 -353.559116 -353.547531 -353.546586 -353.596491  42.134 -2468.152284 -2484.879164 -2500.291413 -2289.122712
119972  gdb_119973                  CCCC1C(C)C1CO       2.84800    0.766310    0.716410   1.2548   89.97 -0.2524  0.0749  0.3272  1759.5063  0.227179 -389.479202 -389.467791 -389.466847 -389.516613  40.863 -2281.672297 -2296.730631 -2310.957515 -2115.780253
119973  gdb_119974                  CCCC1C(C)C1OC       2.25648    0.949790    0.798550   1.0867   90.35 -0.2339  0.0794  0.3133  1635.5871  0.226857 -389.474721 -389.463455 -389.462511 -389.511670  40.381 -2278.860429 -2294.009752 -2308.236636 -2112.678476
119974  gdb_119975                  CCCC1C(C)N1CC       2.86999    0.787860    0.724050   1.3060   93.97 -0.2098  0.0754  0.2852  1779.1412  0.238569 -369.594659 -369.583172 -369.582228 -369.632107  41.402 -2341.851665 -2357.750861 -2372.570741 -2169.245275
119975  gdb_119976                  CCCC1C(CC)N1C       2.34080    0.873110    0.743380   1.3632   93.61 -0.2098  0.0770  0.2868  1733.8704  0.239010 -369.591158 -369.579815 -369.578871 -369.628132  41.197 -2339.654756 -2355.644313 -2370.464193 -2166.750926
119976  gdb_119977                  CCCC1C(CO)N1C       1.89949    1.112990    0.820180   2.1472   86.52 -0.2133  0.0631  0.2764  1544.8158  0.215678 -405.510801 -405.499733 -405.498789 -405.547254  39.895 -2152.896783 -2167.281172 -2180.915060 -1992.780959
119977  gdb_119978                  CCCC1C(O)C1CC       2.97885    0.769360    0.726390   1.3476   90.09 -0.2436  0.0600  0.3036  1769.9023  0.227137 -389.484098 -389.472806 -389.471862 -389.521526  40.774 -2284.744581 -2299.877588 -2314.104472 -2118.863205
119978  gdb_119979                  CCCC1C(O)C1CO       3.03864    0.792220    0.774110   2.4561   82.63 -0.2471  0.0579  0.3050  1648.3418  0.205005 -425.407707 -425.397265 -425.396321 -425.443776  38.477 -2100.475308 -2114.363965 -2127.404857 -1946.856085
119979  gdb_119980                  CCCC1C(O)C1OC       3.00783    0.828760    0.787000   1.7642   83.14 -0.2268  0.0663  0.2931  1634.2288  0.203639 -425.396930 -425.386164 -425.385220 -425.433378  38.758 -2093.712644 -2107.397988 -2120.438880 -1940.331247
119980  gdb_119981                  CCCN1C(C)C1CO       1.87331    1.152570    0.839300   2.5925   86.94 -0.2131  0.0658  0.2788  1524.2559  0.215337 -405.514847 -405.503728 -405.502784 -405.551461  40.053 -2155.435684 -2169.788070 -2183.421958 -1995.420889
119981  gdb_119982                  CCN1C(C)C1CCO       1.87646    1.062090    0.789330   0.5894   86.91 -0.2127  0.0748  0.2875  1578.9742  0.215225 -405.514122 -405.502938 -405.501993 -405.551052  40.127 -2154.980740 -2169.292338 -2182.925598 -1995.164238
119982  gdb_119983                  CCN1C(C)C1COC       1.97289    1.165660    0.858930   2.2855   87.54 -0.2141  0.0750  0.2890  1497.5876  0.215124 -405.507564 -405.496549 -405.495605 -405.543994  39.478 -2150.865536 -2165.283183 -2178.917071 -1990.735279
119983  gdb_119984                  CCOC1C(C)C1CC       1.96501    1.100410    0.849190   0.9983   90.32 -0.2325  0.0801  0.3125  1557.0679  0.226637 -389.480055 -389.468777 -389.467832 -389.517147  40.493 -2282.207562 -2297.349355 -2311.575611 -2116.115343
119984  gdb_119985                  CCOC1C(C)C1CO       1.93963    1.198990    0.898110   2.9096   82.73 -0.2430  0.0722  0.3153  1442.4506  0.204083 -425.402808 -425.392099 -425.391155 -425.439113  38.642 -2097.401142 -2111.122254 -2124.163146 -1943.930011
119985  gdb_119986                  CCOC1C(C)C1OC       2.24021    1.084160    0.907580   1.3808   83.81 -0.2263  0.0748  0.3011  1467.4771  0.202682 -425.391327 -425.380336 -425.379392 -425.427894  38.799 -2090.196711 -2103.740865 -2116.781757 -1936.889987
119986  gdb_119987                  CCOC1C(O)C1CC       2.87312    0.879660    0.833140   1.8793   83.21 -0.2256  0.0666  0.2923  1576.0404  0.203591 -425.402237 -425.391526 -425.390582 -425.438611  38.789 -2097.042834 -2110.762691 -2123.803583 -1943.615001
119987  gdb_119988                  CCOC1C(O)C1CO       2.92342    0.900020    0.873700   3.6804   75.48 -0.2404  0.0560  0.2964  1476.0228  0.180841 -461.324950 -461.314780 -461.313835 -461.360736  36.894 -1912.211313 -1924.492919 -1936.347192 -1771.529443
119988  gdb_119989                  CCOC1C(O)C1OC       2.95954    0.939280    0.895100   0.9984   76.59 -0.2172  0.0608  0.2780  1462.3411  0.179240 -461.311391 -461.300770 -461.299825 -461.347672  37.371 -1903.702919 -1915.701518 -1927.555791 -1763.331665
119989  gdb_119990                  CN1C(CO)C1CCO       3.06611    0.779720    0.738500   1.5062   79.42 -0.2190  0.0685  0.2875  1633.3427  0.192011 -441.431957 -441.420996 -441.420051 -441.468748  38.686 -1967.088230 -1979.762030 -1992.209298 -1820.299443
119990  gdb_119991                  COC1C(C)C1CCO       2.27454    0.949670    0.796930   2.5763   82.77 -0.2385  0.0754  0.3140  1568.7381  0.203584 -425.395727 -425.384712 -425.383767 -425.432488  39.087 -2092.957751 -2106.486845 -2119.527109 -1939.772764
119991  gdb_119992                  COC1C(O)C1CCO       3.07893    0.820730    0.780390   2.9866   75.61 -0.2333  0.0615  0.2948  1572.8553  0.180331 -461.317727 -461.307213 -461.306269 -461.353972  37.478 -1907.678816 -1919.744559 -1931.599459 -1767.284972
119992  gdb_119993                  COCC1C(C)C1CO       2.04507    1.198400    0.896840   2.9382   83.07 -0.2428  0.0698  0.3125  1425.1979  0.205004 -425.398882 -425.388456 -425.387512 -425.434299  38.103 -2094.937541 -2108.836238 -2121.877130 -1940.909182
119993  gdb_119994                  COCC1C(C)C1OC       2.08100    1.154390    0.881580   0.7532   83.83 -0.2360  0.0808  0.3169  1456.8747  0.203367 -425.388639 -425.377770 -425.376826 -425.424799  38.521 -2088.509967 -2102.130677 -2115.171569 -1934.947847
119994  gdb_119995                  COCC1C(CO)N1C       2.33877    1.003650    0.829920   1.3202   80.04 -0.2208  0.0660  0.2869  1499.2638  0.191741 -441.422797 -441.411871 -441.410927 -441.460014  38.110 -1961.340248 -1974.036010 -1986.483906 -1814.818779
119995  gdb_119996                  COCC1C(O)C1CO       3.21381    0.817160    0.792080   2.5673   76.17 -0.2472  0.0549  0.3022  1564.2850  0.181037 -461.318946 -461.308712 -461.307768 -461.354828  36.781 -1908.443749 -1920.685195 -1932.540095 -1767.822120
119996  gdb_119997                  COCC1C(O)C1OC       3.15466    0.842590    0.788340   2.3108   76.84 -0.2309  0.0658  0.2966  1575.8930  0.179602 -461.308218 -461.297614 -461.296670 -461.344834  37.069 -1901.711833 -1913.721100 -1925.576000 -1761.550795
119997  gdb_119998                  OCCC1C(O)C1CO       3.09070    0.787760    0.772050   3.0809   75.06 -0.2493  0.0532  0.3024  1580.5727  0.181723 -461.328629 -461.318434 -461.317489 -461.364582  37.157 -1914.519919 -1926.785837 -1938.640110 -1773.942843
119998  gdb_119999                 CC1CC(=O)C1CCO       2.49522    1.019500    0.800960   2.0642   79.33 -0.2382 -0.0186  0.2196  1478.3959  0.180425 -424.233967 -424.223845 -424.222901 -424.269782  36.463 -1991.794515 -2004.106869 -2015.961769 -1851.386866
119999  gdb_120000                 CC1CC(=O)N1CCO       2.31130    1.285100    0.894780   3.4505   77.73 -0.2371  0.0369  0.2740  1319.7671  0.170091 -440.309165 -440.299442 -440.298497 -440.344427  35.079 -1890.377765 -1902.051315 -1913.312592 -1756.000478
120000  gdb_120001                 CC1NC(=O)C1CCO       2.37502    1.060240    0.795800   3.9011   76.09 -0.2458  0.0338  0.2796  1453.5240  0.169974 -440.307296 -440.297313 -440.296368 -440.342856  35.773 -1889.204951 -1900.715348 -1911.976625 -1755.014661
120001  gdb_120002                 CC1OC(=N)C1CCO       2.46231    1.039070    0.795370   2.5019   76.51 -0.2611  0.0260  0.2871  1456.5581  0.170106 -440.285911 -440.276162 -440.275218 -440.321110  35.205 -1875.785671 -1887.442906 -1898.704810 -1741.368850
120002  gdb_120003                 CC1OC(=O)C1CCO       2.48158    1.041340    0.798260   3.3197   71.50 -0.2695  0.0085  0.2780  1435.6523  0.158039 -460.190345 -460.180729 -460.179785 -460.225543  34.191 -1828.088084 -1838.940225 -1849.609133 -1700.408200
120003  gdb_120004                 CCCC1C(C)CC1=O       2.47029    1.015650    0.802200   2.6662   86.62 -0.2351 -0.0156  0.2195  1544.3743  0.203837 -388.313765 -388.303440 -388.302496 -388.349745  37.716 -2178.201711 -2192.164413 -2205.205305 -2024.782663
120004  gdb_120005                 CCCC1C(C)NC1=O       2.33683    1.071360    0.800210   3.5893   83.57 -0.2410  0.0384  0.2794  1512.7314  0.193210 -404.386948 -404.376697 -404.375753 -404.422792  37.064 -2075.520530 -2088.640489 -2101.088385 -1928.393515
120005  gdb_120006                 CCCC1C(C)OC1=N       2.42289    1.050840    0.800680   2.6074   83.93 -0.2581  0.0305  0.2887  1515.2144  0.193351 -404.365644 -404.355632 -404.354688 -404.401116  36.487 -2062.152079 -2075.422012 -2087.869908 -1914.791630
120006  gdb_120007                 CCCC1C(C)OC1=O       2.44534    1.052610    0.803890   4.0471   78.85 -0.2660  0.0134  0.2794  1493.9168  0.181337 -424.270406 -424.260533 -424.259589 -424.305866  35.467 -2014.660315 -2027.128919 -2038.983819 -1874.029901
120007  gdb_120008                 CCCC1C(O)CC1=O       2.52359    1.034000    0.813670   3.2313   80.00 -0.2376 -0.0176  0.2199  1485.3284  0.180202 -424.237512 -424.227436 -424.226492 -424.273272  36.519 -1994.019034 -2006.360254 -2018.215154 -1853.576872
120008  gdb_120009                 CCCC1N(C)CC1=O       2.35406    1.058480    0.788600   2.6606   83.85 -0.2195 -0.0204  0.1991  1517.1880  0.192079 -404.342573 -404.332415 -404.331471 -404.378142  36.782 -2047.674819 -2060.853135 -2073.301031 -1900.375238
120009  gdb_120010                 CCCN1C(C)CC1=O       2.30022    1.085250    0.798970   3.7576   84.92 -0.2373  0.0386  0.2759  1516.5689  0.193231 -404.387395 -404.377227 -404.376282 -404.423348  36.578 -2075.801027 -2088.973068 -2101.420337 -1928.742410
120010  gdb_120011                 CCNC1C(C)OC1=N       2.39449    1.146470    0.854410   2.8142   81.24 -0.2292  0.0263  0.2555  1426.1409  0.182036 -420.402256 -420.392411 -420.391467 -420.437512  35.738 -1936.522267 -1949.007813 -1960.862714 -1795.403650
120011  gdb_120012                 CCNC1C(C)OC1=O       2.55132    1.158690    0.875910   4.8451   75.76 -0.2308  0.0086  0.2395  1361.2296  0.169812 -440.305239 -440.295574 -440.294630 -440.340168  35.172 -1887.914165 -1899.624110 -1910.886014 -1753.327917
120012  gdb_120013                 CCOC1C(C)CC1=O       2.48074    1.128740    0.879700   2.1488   80.26 -0.2244 -0.0232  0.2012  1413.2613  0.179740 -424.231661 -424.221542 -424.220598 -424.267462  36.219 -1990.347479 -2002.661716 -2014.516616 -1849.931045
120013  gdb_120014                 CCOC1C(C)NC1=O       2.32627    1.207680    0.876930   2.7965   77.23 -0.2293  0.0274  0.2566  1380.7805  0.169153 -440.304339 -440.294315 -440.293371 -440.340041  35.507 -1887.349407 -1898.834076 -1910.095980 -1753.248223
120014  gdb_120015                 CCOC1C(C)OC1=N       2.40255    1.188700    0.878730   1.8461   77.65 -0.2515  0.0186  0.2701  1381.5810  0.169191 -440.283122 -440.273309 -440.272365 -440.318551  34.979 -1874.035548 -1885.652622 -1896.914526 -1739.763055
120015  gdb_120016                 CCOC1C(C)OC1=O       2.42598    1.181580    0.877660   3.5059   72.59 -0.2502  0.0014  0.2515  1366.2017  0.157149 -460.186509 -460.176828 -460.175884 -460.221919  33.981 -1825.680960 -1836.492312 -1847.161220 -1698.134108
120016  gdb_120017                 CCOC1C(O)CC1=O       2.15586    1.283220    0.891130   1.4326   72.98 -0.2348 -0.0379  0.1969  1338.6941  0.156299 -460.154806 -460.145025 -460.144081 -460.190577  34.862 -1805.787042 -1816.535644 -1827.204552 -1678.466721
120017  gdb_120018                 CN1CC(=O)C1CCO       2.34780    1.025420    0.755090   2.7362   77.20 -0.2333 -0.0255  0.2078  1501.6235  0.168610 -440.267876 -440.257929 -440.256984 -440.303466  35.483 -1864.468546 -1876.001534 -1887.262810 -1730.297082
120018  gdb_120019                 COCC1C(C)CC1=O       2.45550    1.189500    0.900170   2.5071   79.52 -0.2416 -0.0220  0.2197  1361.8433  0.180207 -424.223762 -424.213730 -424.212785 -424.259452  35.967 -1985.390785 -1997.759615 -2009.613888 -1844.904698
120019  gdb_120020                 COCC1C(C)NC1=O       2.37701    1.261620    0.894540   3.6652   76.45 -0.2490  0.0316  0.2806  1330.6255  0.169867 -440.296862 -440.287050 -440.286106 -440.332027  35.169 -1882.657522 -1894.275223 -1905.537128 -1748.219366
120020  gdb_120021                 COCC1C(C)OC1=N       2.44317    1.232110    0.891200   2.2677   76.81 -0.2502  0.0244  0.2746  1337.2654  0.169799 -440.274947 -440.265278 -440.264334 -440.310037  34.702 -1868.905662 -1880.613098 -1891.875002 -1734.420443
120021  gdb_120022                 COCC1C(C)OC1=O       2.48613    1.105900    0.832380   4.6696   72.58 -0.2612  0.0131  0.2743  1411.6582  0.157381 -460.179521 -460.169856 -460.168911 -460.214994  33.722 -1821.295927 -1832.117320 -1842.785600 -1693.788608
120022  gdb_120023                 COCC1C(O)CC1=O       2.58280    1.070180    0.842230   3.4607   73.60 -0.2370 -0.0169  0.2201  1408.8105  0.156196 -460.147793 -460.137868 -460.136923 -460.183849  34.801 -1801.386321 -1812.044562 -1822.712842 -1674.244840
120023  gdb_120024                 COCC1N(C)CC1=O       2.01488    1.461810    1.039330   3.1006   76.76 -0.2168 -0.0162  0.2007  1243.2994  0.168427 -440.258277 -440.248455 -440.247511 -440.293295  34.898 -1858.445087 -1870.056514 -1881.318418 -1723.914688
120024  gdb_120025                 OCCC1C(O)CC1=O       2.56807    1.023500    0.809990   3.7883   72.52 -0.2432 -0.0225  0.2207  1424.6212  0.156905 -460.158050 -460.148229 -460.147285 -460.193587  35.228 -1807.822681 -1818.546182 -1829.215090 -1680.355523
120025  gdb_120026                  CC1CC(C)C1CCO       2.42397    0.956000    0.816350   1.3880   88.71 -0.2613  0.0735  0.3348  1557.8782  0.227875 -389.481195 -389.470428 -389.469484 -389.517089  39.902 -2282.922923 -2298.385372 -2312.612256 -2116.078947
120026  gdb_120027                  CC1CC(O)C1CCO       2.13871    1.093700    0.806450   0.5944   81.70 -0.2526  0.0664  0.3190  1494.7249  0.204764 -425.410650 -425.400314 -425.399369 -425.445980  38.534 -2102.322067 -2116.277240 -2129.317505 -1948.239115
120027  gdb_120028                  CC1OC(C)C1CCO       2.31909    1.021700    0.803930   2.2506   82.10 -0.2391  0.0744  0.3135  1511.6308  0.203852 -425.411699 -425.401072 -425.400128 -425.448282  38.341 -2102.980324 -2116.752892 -2129.793784 -1949.683641
120028  gdb_120029                  CCCC1C(C)CC1C       2.39699    0.956080    0.817290   0.1367   95.87 -0.2715  0.0747  0.3462  1622.9412  0.251240 -353.561037 -353.550033 -353.549089 -353.597132  41.205 -2469.357729 -2486.449192 -2501.862068 -2289.524945
120029  gdb_120030                  CCCC1C(C)CC1O       2.11774    1.088610    0.804370   1.3993   88.88 -0.2516  0.0639  0.3155  1560.2801  0.228163 -389.489947 -389.479394 -389.478450 -389.525425  39.812 -2288.414881 -2304.011618 -2318.238502 -2121.309862
120030  gdb_120031                  CCCC1C(C)OC1C       2.29165    1.022150    0.804520   1.6484   89.16 -0.2370  0.0791  0.3161  1575.4664  0.227300 -389.491674 -389.480840 -389.479896 -389.528399  39.609 -2289.498589 -2304.918996 -2319.145880 -2123.176074
120031  gdb_120032                  CCCC1C(O)CC1O       2.78296    0.955390    0.871280   2.5147   82.27 -0.2458  0.0597  0.3055  1488.2493  0.204848 -425.416562 -425.406439 -425.405495 -425.451963  38.016 -2106.031901 -2120.120733 -2133.161625 -1951.993501
120032  gdb_120033                  CCOC1C(C)CC1C       2.03055    1.236830    0.874550   0.9583   90.12 -0.2384  0.0784  0.3168  1478.7761  0.227129 -389.486473 -389.475677 -389.474733 -389.522596  39.694 -2286.234915 -2301.679167 -2315.906051 -2119.534639
120033  gdb_120034                  CCOC1C(C)CC1O       2.13704    1.240160    0.894730   1.3562   82.57 -0.2382  0.0704  0.3086  1415.3898  0.204085 -425.414470 -425.404113 -425.403168 -425.450232  38.116 -2104.719152 -2118.661147 -2131.701411 -1950.907283
120034  gdb_120035                  CCOC1C(C)OC1C       2.35541    1.138990    0.897820   2.2405   82.81 -0.2419  0.0769  0.3188  1430.1575  0.203217 -425.414772 -425.404187 -425.403242 -425.451074  38.034 -2104.908659 -2118.707582 -2131.747847 -1951.435646
120035  gdb_120036                  CCOC1C(O)CC1O       2.15117    1.273050    0.910790   1.9001   75.07 -0.2459  0.0580  0.3040  1351.4280  0.181051 -461.340375 -461.330519 -461.329575 -461.375554  36.530 -1921.890640 -1934.369284 -1946.224184 -1780.827871
120036  gdb_120037                  CN1CC(O)C1CCO       2.30297    1.034880    0.770470   1.8413   79.52 -0.2230  0.0748  0.2979  1514.5078  0.192842 -441.447928 -441.437627 -441.436683 -441.483767  37.483 -1977.110177 -1990.198132 -2002.646028 -1829.724000
120037  gdb_120038                  COCC1C(C)CC1C       2.15327    1.159730    0.842110   0.8928   89.84 -0.2498  0.0799  0.3297  1502.6342  0.227615 -389.476984 -389.466339 -389.465395 -389.512626  39.357 -2280.280482 -2295.819488 -2310.046372 -2113.278375
120038  gdb_120039                  COCC1C(C)CC1O       2.34033    1.162900    0.869460   2.2272   82.45 -0.2426  0.0782  0.3208  1429.7622  0.204690 -425.406376 -425.396204 -425.395260 -425.441491  37.731 -2099.640094 -2113.698178 -2126.739070 -1945.422227
120039  gdb_120040                  COCC1C(C)OC1C       2.38347    1.110670    0.860030   1.8972   82.67 -0.2389  0.0782  0.3171  1453.3016  0.203597 -425.405657 -425.395118 -425.394174 -425.441833  37.801 -2099.188915 -2113.016703 -2126.057595 -1945.636835
120040  gdb_120041                  COCC1C(O)CC1O       2.88344    1.092160    0.985750   2.3060   75.53 -0.2506  0.0632  0.3138  1314.5265  0.182305 -461.332706 -461.323314 -461.322370 -461.366978  35.296 -1917.078273 -1929.848081 -1941.702981 -1775.446354
120041  gdb_120042                  COCC1C(O)CN1C       2.36777    1.117730    0.824990   0.7361   80.54 -0.2179  0.0802  0.2981  1461.3075  0.192433 -441.441367 -441.431101 -441.430156 -441.476970  36.970 -1972.993090 -1986.103008 -1998.550277 -1825.458822
120042  gdb_120043                  OCCC1C(O)CC1O       2.82180    0.950370    0.867610   3.1748   74.75 -0.2473  0.0550  0.3024  1424.4705  0.181607 -461.337212 -461.327367 -461.326423 -461.372335  36.691 -1919.905829 -1932.391375 -1944.246275 -1778.807920
120043  gdb_120044                CCCC1C2C3C1CN23       4.84444    0.872840    0.827680   1.8639   85.41 -0.2335  0.0829  0.3163  1491.1040  0.195120 -367.148216 -367.139756 -367.138812 -367.181740  32.753 -2062.389905 -2076.634359 -2089.082255 -1914.063092
120044  gdb_120045                CCCC1C2C3CC1C23       4.13927    0.925540    0.887500   0.2623   88.84 -0.2421  0.0863  0.3284  1449.9473  0.206940 -351.109923 -351.101364 -351.100420 -351.143628  33.619 -2186.964874 -2202.036385 -2215.077277 -2032.374267
120045  gdb_120046                CCCC1C2C3CC1N23       4.26309    0.919220    0.880550   1.8192   84.80 -0.2387  0.0736  0.3123  1437.5371  0.195668 -367.159951 -367.151506 -367.150562 -367.193620  32.587 -2069.753723 -2084.007590 -2096.455486 -1921.517899
120046  gdb_120047                CCCC1C2C3OC1C23       4.35978    0.937050    0.900680   1.6368   81.42 -0.2293  0.0755  0.3047  1401.7925  0.182592 -387.025243 -387.016887 -387.015943 -387.058809  32.252 -1997.494179 -2010.915341 -2022.770241 -1855.931286
120047  gdb_120048                CCCC1C2CC3C2N13       4.09935    0.942990    0.913500   1.5386   85.49 -0.2334  0.0943  0.3277  1414.6883  0.195222 -367.150597 -367.142144 -367.141200 -367.184203  32.780 -2063.884004 -2078.132850 -2090.580746 -1915.608647
120048  gdb_120049                CCOC1C2C3C1CN23       5.05590    0.951200    0.900730   2.2391   79.08 -0.2322  0.0827  0.3148  1367.2856  0.171064 -403.066389 -403.058161 -403.057217 -403.099891  31.204 -1874.709493 -1887.321796 -1898.583700 -1739.483813
120049  gdb_120050                CCOC1C2C3CC1C23       4.25136    1.014620    0.976260   1.0136   82.57 -0.2397  0.0887  0.3284  1324.7516  0.182985 -387.035990 -387.027688 -387.026743 -387.069505  32.003 -2004.238018 -2017.693066 -2029.547339 -1862.643122
120050  gdb_120051                CCOC1C2C3CC1N23       4.37681    1.006470    0.967220   1.6804   78.66 -0.2447  0.0705  0.3152  1313.6791  0.171508 -403.083794 -403.075556 -403.074612 -403.117419  31.072 -1885.631287 -1898.237315 -1909.499219 -1750.482791
120051  gdb_120052                CCOC1C2C3OC1C23       4.43754    1.032250    0.990460   1.9501   75.22 -0.2304  0.0760  0.3064  1277.5530  0.158502 -422.946254 -422.938123 -422.937179 -422.979899  30.615 -1811.594638 -1823.379257 -1834.048165 -1683.196256
120052  gdb_120053                COCC1C2C3C1CN23       4.95142    0.941220    0.888040   2.0366   79.00 -0.2364  0.0813  0.3176  1370.1379  0.171445 -403.061545 -403.053363 -403.052419 -403.094825  30.914 -1871.669839 -1884.311008 -1895.572912 -1736.304853
120053  gdb_120054                COCC1C2C3CC1C23       4.26204    0.953800    0.920020   0.7729   82.66 -0.2450  0.0925  0.3375  1376.5224  0.183082 -387.022455 -387.014110 -387.013166 -387.056042  31.874 -1995.744684 -2009.172749 -2021.027649 -1854.194969
120054  gdb_120055                COCC1C2C3CC1N23       4.39292    0.952330    0.918370   2.5329   78.64 -0.2412  0.0814  0.3226  1358.2141  0.171782 -403.072001 -403.063758 -403.062814 -403.105605  30.848 -1878.231073 -1890.833964 -1902.095868 -1743.069400
120055  gdb_120056                COCC1C2C3CN1C23       4.49883    0.962580    0.925190   1.6752   79.01 -0.2248  0.0802  0.3050  1348.2005  0.171384 -403.049710 -403.041486 -403.040542 -403.083210  31.064 -1864.243270 -1876.858084 -1888.119988 -1729.016336
120056  gdb_120057                COCC1C2C3OC1C23       4.52158    0.996650    0.953150   1.5475   74.96 -0.2327  0.0735  0.3062  1300.0305  0.158888 -422.938180 -422.930107 -422.929162 -422.971509  30.423 -1806.528130 -1818.349145 -1829.017425 -1677.931456
120057  gdb_120058                COCC1C2CC3C2N13       4.36676    1.000520    0.958410   1.3277   78.68 -0.2372  0.0737  0.3109  1312.4536  0.171528 -403.061849 -403.053647 -403.052703 -403.095457  30.924 -1871.860602 -1884.489221 -1895.751125 -1736.701439
120058  gdb_120059                OCCC1C2C3C1CN23       4.98113    0.869690    0.824180   2.4441   78.11 -0.2353  0.0759  0.3112  1424.3465  0.171688 -403.067992 -403.059736 -403.058792 -403.101394  31.482 -1875.715390 -1888.310123 -1899.572027 -1740.426959
120059  gdb_120060                OCCC1C2C3CC1C23       4.24421    0.920360    0.884140   1.4581   81.60 -0.2448  0.0818  0.3266  1386.7842  0.183522 -387.029852 -387.021516 -387.020572 -387.063400  32.341 -2000.386368 -2013.820081 -2025.674981 -1858.812180
120060  gdb_120061                OCCC1C2C3CC1N23       4.37339    0.913930    0.877270   1.6626   77.62 -0.2411  0.0726  0.3137  1374.0799  0.172261 -403.079758 -403.071543 -403.070599 -403.113248  31.294 -1883.098661 -1895.719122 -1906.981026 -1747.865451
120061  gdb_120062                OCCC1C2C3CN1C23       4.37470    0.959730    0.919020   0.7385   78.05 -0.2233  0.0815  0.3048  1327.9935  0.171777 -403.058691 -403.050476 -403.049532 -403.092080  31.571 -1869.878929 -1882.499390 -1893.761294 -1734.582341
120062  gdb_120063                OCCC1C2C3OC1C23       4.45206    0.930540    0.894420   2.1195   73.82 -0.2346  0.0702  0.3048  1339.2196  0.159365 -422.945672 -422.937600 -422.936656 -422.978976  30.905 -1811.229427 -1823.051069 -1833.719977 -1682.617065
120063  gdb_120064                OCCC1C2CC3C2N13       4.20215    0.932490    0.903700   2.4378   77.86 -0.2368  0.0788  0.3157  1356.1974  0.171910 -403.070894 -403.062677 -403.061733 -403.104327  31.510 -1877.536421 -1890.155627 -1901.417531 -1742.267443
120064  gdb_120065                CCCC1C2C3CC2C13       5.29869    0.804470    0.797630   0.0905   90.81 -0.2797  0.0905  0.3702  1579.1213  0.206368 -351.085650 -351.077094 -351.076149 -351.119296  33.403 -2171.733348 -2186.806742 -2199.847006 -2017.105718
120065  gdb_120066                CCCC1C2C3CC2N13       5.22549    0.845260    0.833200   1.5004   87.36 -0.2258  0.0886  0.3144  1510.7024  0.194596 -367.119449 -367.110984 -367.110040 -367.153086  32.719 -2044.338353 -2058.579670 -2071.027566 -1896.082449
120066  gdb_120067                CCCC1C2C3CN2C13       5.47005    0.810150    0.804390   1.7313   87.08 -0.2280  0.0774  0.3054  1549.5996  0.194675 -367.116849 -367.108385 -367.107441 -367.150462  32.642 -2042.706830 -2056.948774 -2069.396670 -1894.435866
120067  gdb_120068                CCCC1C2C3OC2C13       5.47639    0.800640    0.794170   2.0561   82.34 -0.2292  0.0763  0.3055  1534.8585  0.181914 -386.997544 -386.989143 -386.988198 -387.031181  32.276 -1980.112807 -1993.505732 -2005.360004 -1838.594467
120068  gdb_120069                CCCN1C2C3CC2C13       5.52334    0.842150    0.834780   0.9862   87.61 -0.2095  0.0876  0.2971  1508.5869  0.194251 -367.114907 -367.106449 -367.105505 -367.148462  32.826 -2041.488207 -2055.733917 -2068.181813 -1893.180848
120069  gdb_120070                CCCN1C2C3NC2C13       5.66408    0.837770    0.831580   1.4122   83.50 -0.2140  0.0694  0.2834  1486.8038  0.182731 -383.147287 -383.138940 -383.137995 -383.180766  32.162 -1913.202777 -1926.628960 -1938.483233 -1771.225101
120070  gdb_120071                CCCN1C2C3OC2C13       5.72179    0.837090    0.831220   1.5435   79.25 -0.2232  0.0626  0.2858  1465.6874  0.169593 -403.024172 -403.015875 -403.014931 -403.057670  31.721 -1848.217945 -1860.786951 -1872.048855 -1712.989756
120071  gdb_120072                CCOC1C2C3CC2C13       5.51124    0.881320    0.868760   0.9243   84.28 -0.2432  0.0946  0.3378  1444.5032  0.182408 -387.008288 -386.999969 -386.999025 -387.041898  31.796 -1986.854764 -2000.299144 -2012.154044 -1845.319481
120072  gdb_120073                CCOC1C2C3CN2C13       5.71724    0.885250    0.873480   1.4929   80.58 -0.2326  0.0732  0.3057  1419.2171  0.170644 -403.037098 -403.028861 -403.027917 -403.070689  31.072 -1856.329127 -1868.935783 -1880.197687 -1721.159296
120073  gdb_120074                CCOC1C2C3OC2C13       5.68304    0.878160    0.866910   2.3252   75.89 -0.2305  0.0804  0.3109  1399.8344  0.157993 -422.919184 -422.911054 -422.910110 -422.952663  30.645 -1794.607969 -1806.393216 -1817.062124 -1666.105421
120074  gdb_120075                COCC1C2C3CC2C13       5.51419    0.851470    0.843210   0.9404   84.38 -0.2497  0.0888  0.3385  1469.0635  0.182648 -386.998270 -386.989975 -386.989031 -387.031775  31.575 -1980.568379 -1994.027819 -2005.882719 -1838.967208
120075  gdb_120076                COCC1C2C3CC2N13       5.89247    0.854660    0.851290   1.2413   80.79 -0.2305  0.0805  0.3110  1441.7881  0.170790 -403.030450 -403.022187 -403.021243 -403.064076  30.954 -1852.157447 -1864.747788 -1876.009692 -1717.009579
120076  gdb_120077                COCC1C2C3CN2C13       5.65162    0.862720    0.854380   2.4805   80.65 -0.2302  0.0780  0.3082  1435.0570  0.170887 -403.028983 -403.020755 -403.019811 -403.062536  30.844 -1851.236891 -1863.849195 -1875.111099 -1716.043215
120077  gdb_120078                COCC1C2C3OC2C13       5.69261    0.850110    0.840850   2.2441   75.99 -0.2320  0.0764  0.3083  1422.7478  0.158216 -422.910145 -422.902015 -422.901071 -422.943585  30.431 -1788.935915 -1800.721162 -1811.390070 -1660.408894
120078  gdb_120079                OCCC1C2C3CC2C13       5.47429    0.800200    0.794570   1.3311   83.47 -0.2616  0.0812  0.3428  1511.4311  0.182961 -387.005666 -386.997314 -386.996369 -387.039211  32.129 -1985.209435 -1998.633108 -2010.487380 -1843.633365
120079  gdb_120080                OCCC1C2C3CC2N13       5.40957    0.833810    0.823150   2.3741   79.69 -0.2300  0.0780  0.3080  1451.6201  0.171277 -403.039646 -403.031408 -403.030464 -403.073100  31.468 -1857.928020 -1870.534048 -1881.795952 -1722.672220
120080  gdb_120081                OCCC1C2C3CN2C13       5.66544    0.805090    0.800420   1.3880   79.78 -0.2300  0.0755  0.3055  1483.1168  0.171248 -403.036794 -403.028538 -403.027594 -403.070275  31.371 -1856.138364 -1868.733097 -1879.995001 -1720.899507
120081  gdb_120082                OCCC1C2C3OC2C13       5.67600    0.795220    0.790340   2.4656   75.09 -0.2312  0.0728  0.3040  1468.3908  0.158521 -422.917401 -422.909220 -422.908275 -422.950864  30.986 -1793.489120 -1805.242364 -1815.910645 -1664.976532
120082  gdb_120083                OCCN1C2C3NC2C13       4.36142    1.067600    0.988950   2.2123   76.12 -0.2110  0.0693  0.2803  1236.5182  0.159563 -419.068869 -419.060909 -419.059965 -419.101729  30.750 -1727.661544 -1739.552839 -1750.221747 -1598.410378
120083  gdb_120084                OCCN1C2C3OC2C13       4.40232    1.068630    0.987360   2.7493   71.94 -0.2207  0.0648  0.2856  1217.0409  0.146410 -438.945752 -438.937845 -438.936901 -438.978603  30.318 -1662.675457 -1673.711458 -1683.787370 -1540.156207
120084  gdb_120085                CCCC1C2C3CC3C12       3.79128    0.880780    0.807780   0.2420   89.45 -0.2028  0.0803  0.2831  1546.7236  0.205954 -351.077432 -351.068477 -351.067533 -351.111695  34.977 -2166.576479 -2181.399497 -2194.440389 -2012.336022
120085  gdb_120086                CCCC1C2C3CC3N12       3.86673    0.906320    0.828330   1.4931   85.99 -0.2128  0.0658  0.2786  1498.6698  0.194276 -367.115792 -367.106979 -367.106035 -367.149870  34.104 -2042.043553 -2056.066496 -2068.514393 -1894.064380
120086  gdb_120087                CCCC1C2C3CN3C12       3.97208    0.877560    0.810800   1.7333   86.15 -0.2172  0.0671  0.2843  1520.9163  0.194417 -367.116436 -367.107637 -367.106693 -367.150479  33.977 -2042.447669 -2056.479397 -2068.927293 -1894.446533
120087  gdb_120088                CCCC1C2C3NC3C12       3.85261    0.907100    0.831010   1.7524   86.06 -0.2033  0.0732  0.2765  1496.4421  0.194191 -367.119117 -367.110271 -367.109327 -367.153534  34.212 -2044.130020 -2058.132256 -2070.580152 -1896.363573
120088  gdb_120089                CCCC1C2C3OC3C12       3.88207    0.926130    0.847820   1.7700   81.94 -0.2274  0.0574  0.2849  1456.5177  0.181493 -387.005810 -386.997058 -386.996113 -387.040342  33.413 -1985.299797 -1998.472465 -2010.326738 -1844.343077
120089  gdb_120090                CCCN1C2C3CC3C12       3.94882    0.913200    0.841520   0.7649   86.93 -0.2083  0.0693  0.2776  1486.7270  0.193563 -367.114329 -367.105442 -367.104498 -367.148391  34.430 -2041.125507 -2055.102015 -2067.549911 -1893.136295
120090  gdb_120091                CCCN1C2C3NC3C12       3.98194    0.944320    0.867420   2.2103   83.44 -0.2007  0.0628  0.2635  1435.1879  0.181866 -383.155085 -383.146359 -383.145414 -383.189035  33.634 -1918.096093 -1931.284449 -1943.138722 -1776.413973
120091  gdb_120092                CCCN1C2C3OC3C12       4.00173    0.964220    0.884500   1.5465   79.35 -0.2160  0.0469  0.2629  1396.7047  0.169217 -403.040700 -403.032081 -403.031137 -403.074674  32.788 -1858.589414 -1870.956362 -1882.218266 -1723.659919
120092  gdb_120093                CCOC1C2C3CC3C12       3.45786    1.099570    0.984670   1.1032   82.60 -0.2040  0.0762  0.2802  1308.1159  0.181900 -387.003407 -386.994770 -386.993826 -387.037177  33.310 -1983.791892 -1997.036725 -2008.891625 -1842.357011
120093  gdb_120094                CCOC1C2C3CN3C12       3.61170    1.089890    0.982420   1.5676   79.31 -0.2215  0.0615  0.2831  1290.4926  0.170300 -403.041374 -403.032880 -403.031936 -403.075069  32.325 -1859.012355 -1871.457741 -1882.719645 -1723.907785
120094  gdb_120095                CCOC1C2C3NC3C12       3.37347    1.183520    1.048620   2.2264   79.13 -0.1984  0.0667  0.2651  1234.2806  0.169922 -403.037175 -403.028567 -403.027623 -403.071259  32.634 -1856.377445 -1868.751295 -1880.013199 -1721.516976
120095  gdb_120096                CCOC1C2C3OC3C12       3.45911    1.184440    1.054310   2.2817   75.23 -0.2200  0.0532  0.2732  1215.0395  0.157182 -422.923569 -422.915057 -422.914113 -422.957745  31.843 -1797.359596 -1808.905134 -1819.574042 -1669.294422
120096  gdb_120097                COCC1C2C3CC3C12       3.99302    0.922820    0.848520   0.8570   82.93 -0.2083  0.0772  0.2855  1444.1420  0.182028 -386.991008 -386.982336 -386.981392 -387.024854  33.220 -1976.011408 -1989.234278 -2001.089178 -1834.624218
120097  gdb_120098                COCC1C2C3CC3N12       4.07684    0.951020    0.871320   2.3087   79.46 -0.2178  0.0622  0.2800  1396.9446  0.170321 -403.028587 -403.020065 -403.019121 -403.062242  32.346 -1850.988398 -1863.416213 -1874.678117 -1715.858727
120098  gdb_120099                COCC1C2C3CN3C12       4.19276    0.918560    0.850200   1.6445   79.65 -0.2213  0.0636  0.2849  1420.5787  0.170476 -403.029570 -403.021048 -403.020104 -403.063313  32.219 -1851.605239 -1864.033055 -1875.294959 -1716.530789
120099  gdb_120100                COCC1C2C3NC3C12       4.04397    0.959350    0.879810   2.2095   79.52 -0.2113  0.0701  0.2814  1387.1790  0.170505 -403.034689 -403.026215 -403.025270 -403.068244  32.370 -1854.817458 -1867.275394 -1878.536670 -1719.625036
120100  gdb_120101                COCC1C2C3OC3C12       4.07683    0.979940    0.898080   1.3999   75.37 -0.2351  0.0539  0.2890  1348.6517  0.157792 -422.920747 -422.912359 -422.911415 -422.954337  31.585 -1795.588766 -1807.212115 -1817.881023 -1667.155871
120101  gdb_120102                OCCC1C2C3CC3C12       3.88206    0.880350    0.807500   1.4764   82.21 -0.2048  0.0792  0.2840  1477.5720  0.182503 -386.997626 -386.988884 -386.987940 -387.031693  33.714 -1980.164263 -1993.343207 -2005.198107 -1838.915752
120102  gdb_120103                OCCC1C2C3CC3N12       3.96383    0.897070    0.822320   1.3315   78.50 -0.2175  0.0604  0.2779  1437.0014  0.170934 -403.036169 -403.027618 -403.026674 -403.069985  32.804 -1855.746171 -1868.155789 -1879.417693 -1720.717529
120103  gdb_120104                OCCC1C2C3CN3C12       4.06697    0.877150    0.810260   2.5323   78.90 -0.2189  0.0655  0.2844  1451.8718  0.170951 -403.036484 -403.027885 -403.026941 -403.070381  32.719 -1855.943836 -1868.323334 -1879.585238 -1720.966023
120104  gdb_120105                OCCC1C2C3NC3C12       3.94215    0.899320    0.825750   3.1793   78.49 -0.2072  0.0681  0.2753  1433.0286  0.170896 -403.040066 -403.031490 -403.030546 -403.074210  32.885 -1858.191573 -1870.585504 -1881.847408 -1723.368755
120105  gdb_120106                OCCC1C2C3OC3C12       3.97619    0.917590    0.842180   2.8275   74.41 -0.2306  0.0525  0.2831  1394.2187  0.158204 -422.926511 -422.918031 -422.917087 -422.960796  32.079 -1799.205727 -1810.771346 -1821.440254 -1671.208952
120106  gdb_120107                OCCN1C2C3CC3C12       4.10184    1.005540    0.942140   2.7558   79.45 -0.2200  0.0595  0.2795  1308.6250  0.171090 -403.038416 -403.030187 -403.029243 -403.071563  32.369 -1857.156184 -1869.767860 -1881.029764 -1721.707738
120107  gdb_120108                OCCN1C2C3NC3C12       4.15769    1.033770    0.964040   4.2264   75.94 -0.2114  0.0531  0.2644  1266.0004  0.159228 -419.079453 -419.071328 -419.070384 -419.112686  31.673 -1734.303099 -1746.090856 -1756.759764 -1605.285994
120108  gdb_120109                OCCN1C2C3OC3C12       4.18969    1.049450    0.978910   3.3365   71.87 -0.2276  0.0373  0.2649  1233.8275  0.146577 -438.964616 -438.956601 -438.955657 -438.997845  30.843 -1674.512787 -1685.481016 -1695.556928 -1552.230735
120109  gdb_120110               CCCC1C2CC(=O)C12       2.77139    1.002290    0.870490   3.2129   83.36 -0.2376 -0.0083  0.2293  1442.0695  0.181831 -387.088612 -387.079460 -387.078516 -387.123480  34.184 -2037.258797 -2050.180462 -2062.035362 -1896.512921
120110  gdb_120111               CCCC1C2CC(=O)N12       2.82286    1.102910    0.937990   3.7148   79.02 -0.2435 -0.0094  0.2341  1342.0561  0.170292 -403.136648 -403.127658 -403.126714 -403.171151  33.305 -1918.797648 -1930.931789 -1942.193693 -1784.200105
120111  gdb_120112                 CCCC1C2N1CC2=O       3.34783    0.912980    0.853470   2.6126   80.14 -0.2415 -0.0232  0.2184  1452.0236  0.170133 -403.123076 -403.114122 -403.113178 -403.157475  33.322 -1910.281096 -1922.437827 -1933.699731 -1775.618292
120112  gdb_120113               CCCC1C2NC(=O)C12       3.16703    0.936480    0.855870   3.8442   79.58 -0.2438  0.0093  0.2531  1446.1002  0.171018 -403.147876 -403.138971 -403.138027 -403.182278  33.254 -1925.843319 -1938.030799 -1949.292703 -1791.182397
120113  gdb_120114               CCCC1C2OC(=N)C12       3.34960    0.919380    0.849530   2.7396   81.11 -0.2580  0.0194  0.2775  1461.6579  0.170532 -403.125040 -403.116115 -403.115171 -403.159520  33.242 -1911.513523 -1923.688453 -1934.950357 -1776.901548
120114  gdb_120115               CCCC1C2OC(=O)C12       3.39871    0.915990    0.846430   4.1779   75.93 -0.2759  0.0011  0.2770  1443.1588  0.158490 -423.028915 -423.020146 -423.019202 -423.063336  32.226 -1863.465159 -1874.849427 -1885.518335 -1735.553725
120115  gdb_120116               CCCN1C2CC(=O)C12       2.85455    1.042280    0.905340   2.3090   80.22 -0.2287 -0.0207  0.2080  1384.0117  0.169743 -403.119974 -403.110942 -403.109998 -403.154802  33.395 -1908.334563 -1920.442349 -1931.704253 -1773.940960
120116  gdb_120117               CCOC1C2CC(=O)C12       2.73162    1.162940    0.991470   3.0374   76.76 -0.2370 -0.0077  0.2293  1281.3824  0.157740 -423.010096 -423.001217 -423.000273 -423.044673  32.596 -1851.656067 -1862.971310 -1873.640218 -1723.842524
120117  gdb_120118               CCOC1C2NC(=O)C12       2.59159    1.456200    1.127650   3.6615   72.10 -0.2432  0.0072  0.2504  1123.4584  0.147032 -439.065523 -439.056976 -439.056032 -439.099498  31.604 -1737.832837 -1748.467232 -1758.543144 -1616.018908
120118  gdb_120119               CCOC1C2OC(=N)C12       3.12603    1.108770    0.990120   3.3607   74.43 -0.2517  0.0187  0.2704  1273.5830  0.146319 -439.041175 -439.032536 -439.031592 -439.075408  31.618 -1722.554248 -1733.130912 -1743.206824 -1600.902216
120119  gdb_120120               CCOC1C2OC(=O)C12       3.13272    1.119770    0.995740   4.5597   69.29 -0.2659  0.0005  0.2664  1247.4519  0.134296 -458.945230 -458.936754 -458.935810 -458.979388  30.588 -1674.618836 -1684.409231 -1693.892147 -1559.657304
120120  gdb_120121               COCC1C2CC(=O)C12       2.92497    1.034420    0.900090   3.2910   77.12 -0.2399 -0.0108  0.2291  1363.3452  0.157950 -422.999598 -422.990672 -422.989728 -423.034342  32.429 -1845.068478 -1856.354227 -1867.023135 -1717.359729
120121  gdb_120122               COCC1C2CC(=O)N12       3.36475    0.980430    0.905890   3.3276   73.09 -0.2471 -0.0117  0.2354  1347.0379  0.146474 -439.046566 -439.037797 -439.036853 -439.081044  31.530 -1725.937149 -1736.432237 -1746.508149 -1604.438857
120122  gdb_120123                 COCC1C2N1CC2=O       3.42626    0.984480    0.919440   2.4603   73.87 -0.2460 -0.0259  0.2201  1332.1930  0.146341 -439.034023 -439.025317 -439.024373 -439.068407  31.479 -1718.066304 -1728.600925 -1738.676837 -1596.509025
120123  gdb_120124               COCC1C2NC(=O)C12       3.28892    0.994950    0.911960   3.0999   73.17 -0.2472  0.0064  0.2535  1337.4189  0.147282 -439.059861 -439.051200 -439.050256 -439.094207  31.423 -1734.279881 -1744.842740 -1754.918652 -1612.698758
120124  gdb_120125               COCC1C2OC(=N)C12       3.54875    0.955960    0.888220   1.8778   74.61 -0.2591  0.0161  0.2752  1369.7748  0.146750 -439.036412 -439.027757 -439.026813 -439.070661  31.431 -1719.565423 -1730.132047 -1740.207959 -1597.923431
120125  gdb_120126               COCC1C2OC(=O)C12       3.59838    0.953370    0.885630   3.4378   69.43 -0.2640 -0.0024  0.2616  1350.3771  0.134706 -458.939975 -458.931474 -458.930529 -458.974156  30.419 -1671.321276 -1681.095983 -1690.578272 -1556.374177
120126  gdb_120127               OCCC1C2CC(=O)C12       2.81005    1.008730    0.875910   3.0846   76.11 -0.2395 -0.0102  0.2293  1371.7645  0.158485 -423.008293 -422.999386 -422.998441 -423.042823  32.887 -1850.524669 -1861.822341 -1872.490621 -1722.681632
120127  gdb_120128               OCCC1C2CC(=O)N12       2.87047    1.104320    0.937970   3.4228   71.58 -0.2488 -0.0152  0.2335  1278.1354  0.146983 -439.056570 -439.047840 -439.046895 -439.090809  32.021 -1732.214749 -1742.734310 -1752.809595 -1610.566482
120128  gdb_120129                 OCCC1C2N1CC2=O       3.42952    0.909750    0.851510   3.2907   72.96 -0.2438 -0.0248  0.2190  1388.9785  0.146687 -439.042636 -439.033912 -439.032968 -439.076851  32.034 -1723.471039 -1733.994365 -1744.070277 -1601.807711
120129  gdb_120130               OCCC1C2NC(=O)C12       2.88799    1.213660    1.145550   5.3231   72.03 -0.2358  0.0153  0.2510  1148.5447  0.148000 -439.070559 -439.062097 -439.061153 -439.104016  31.678 -1740.992973 -1751.680706 -1761.756618 -1618.853993
120130  gdb_120131               OCCC1C2OC(=N)C12       3.41578    0.914260    0.846230   2.0060   73.60 -0.2619  0.0138  0.2756  1397.7010  0.147227 -439.045075 -439.036418 -439.035474 -439.079364  31.920 -1725.001533 -1735.566902 -1745.642814 -1603.384641
120131  gdb_120132               OCCC1C2OC(=O)C12       3.46088    0.912270    0.844210   3.2185   68.42 -0.2708 -0.0047  0.2662  1377.8306  0.135231 -458.948764 -458.940277 -458.939333 -458.982929  30.886 -1676.836452 -1686.619945 -1696.102861 -1561.879314
120132  gdb_120133               OCCN1C2CC(=O)C12       3.97836    0.926890    0.903570   2.2511   73.54 -0.2404 -0.0290  0.2114  1330.9467  0.146881 -439.042858 -439.034394 -439.033450 -439.076913  31.591 -1723.610346 -1734.296824 -1744.372736 -1601.846617
120133  gdb_120134                CC1CC2C(CCO)C12       2.60981    1.042390    0.879980   1.4410   85.69 -0.2481  0.0766  0.3247  1428.6406  0.205542 -388.254671 -388.244951 -388.244007 -388.289634  36.596 -2141.119694 -2155.462040 -2168.502932 -1987.062469
120134  gdb_120135                CC1CC2C(CCO)N12       2.71790    1.077870    0.914090   0.4760   82.07 -0.2214  0.0749  0.2964  1370.1314  0.194093 -404.292198 -404.282710 -404.281766 -404.326760  35.720 -2016.064053 -2029.662800 -2042.110696 -1868.132571
120135  gdb_120136                  CC1CC2C1N2CCO       4.48421    0.837300    0.828940   3.0224   83.33 -0.2421  0.0847  0.3267  1506.9317  0.194181 -404.298605 -404.289415 -404.288471 -404.333022  35.009 -2020.084503 -2033.870248 -2046.318144 -1872.062032
120136  gdb_120137                CC1CN2C(CCO)C12       2.86597    0.956660    0.854740   0.3886   82.12 -0.2248  0.0749  0.2997  1461.0569  0.194118 -404.292434 -404.282828 -404.281883 -404.327373  35.682 -2016.212145 -2029.736846 -2042.184115 -1868.517234
120137  gdb_120138                CC1OC2C(CCO)C12       2.71598    1.066400    0.901400   2.8313   78.61 -0.2325  0.0749  0.3074  1366.3468  0.181398 -424.175001 -424.165565 -424.164620 -424.209772  35.038 -1954.792819 -1967.535644 -1979.389917 -1813.730051
120138  gdb_120139                CCCC1C2C(O)CN12       2.82542    1.008220    0.899300   1.7243   82.26 -0.2289  0.0587  0.2876  1429.2356  0.193956 -404.299497 -404.290017 -404.289073 -404.334164  35.651 -2020.644241 -2034.248009 -2046.695905 -1872.778648
120139  gdb_120140                CCCC1C2CC(C)C12       2.77538    0.924810    0.827300   0.2284   93.25 -0.2452  0.0866  0.3318  1581.1518  0.229184 -352.334427 -352.324532 -352.323588 -352.369420  37.775 -2327.500534 -2343.510799 -2357.737683 -2160.347197
120140  gdb_120141                CCCC1C2CC(O)C12       2.78225    0.977360    0.875440   1.4486   85.94 -0.2482  0.0729  0.3211  1477.9767  0.205493 -388.262783 -388.253128 -388.252184 -388.297750  36.541 -2146.210047 -2160.593181 -2173.634073 -1992.155332
120141  gdb_120142                CCCC1C2OC(C)C12       2.94399    0.936040    0.836880   1.4921   86.30 -0.2305  0.0858  0.3163  1529.4991  0.204957 -388.255372 -388.245717 -388.244772 -388.290194  36.296 -2141.559578 -2155.942711 -2168.982976 -1987.413874
120142  gdb_120143                CCCN1C2CC(O)C12       2.87802    1.010550    0.901730   2.1927   82.97 -0.2268  0.0678  0.2945  1427.2884  0.193502 -404.297801 -404.288287 -404.287342 -404.332630  35.734 -2019.579986 -2033.162418 -2045.609687 -1871.816049
120143  gdb_120144                CCOC1C2CC(C)C12       2.65034    1.132920    0.978380   1.0885   86.37 -0.2379  0.0863  0.3243  1368.5874  0.205058 -388.258512 -388.248890 -388.247946 -388.293211  36.160 -2143.529956 -2157.933798 -2170.974690 -1989.307069
120144  gdb_120145                CCOC1C2CC(O)C12       2.80723    1.206310    1.018590   1.9477   78.73 -0.2467  0.0720  0.3187  1274.0230  0.182151 -424.187777 -424.178664 -424.177720 -424.222079  34.386 -1962.809874 -1975.755385 -1987.610285 -1821.452804
120145  gdb_120146                CCOC1C2OC(C)C12       2.74060    1.182640    1.022020   1.2683   79.30 -0.2263  0.0780  0.3043  1294.1051  0.180807 -424.175719 -424.166343 -424.165399 -424.210384  34.658 -1955.243370 -1968.023846 -1979.878746 -1814.114086
120146  gdb_120147                COCC1C2C(C)CN12       2.95724    0.987880    0.879790   2.6469   83.17 -0.2269  0.0725  0.2993  1447.6849  0.193579 -404.283244 -404.273661 -404.272716 -404.318307  35.174 -2010.445337 -2023.984471 -2036.431740 -1862.828237
120147  gdb_120148                COCC1C2C(O)CN12       2.93283    1.060750    0.942130   2.7570   75.90 -0.2356  0.0556  0.2912  1337.9319  0.170061 -440.210903 -440.201596 -440.200651 -440.245743  33.893 -1828.717476 -1840.652069 -1851.913346 -1694.075380
120148  gdb_120149                COCC1C2CC(C)C12       2.89403    0.966250    0.864040   0.8973   86.91 -0.2485  0.0836  0.3322  1486.4677  0.205328 -388.246889 -388.237234 -388.236289 -388.281765  35.986 -2136.236419 -2150.619553 -2163.659817 -1982.124601
120149  gdb_120150                COCC1C2CC(C)N12       2.76817    1.165660    0.976220   2.4710   83.07 -0.2238  0.0778  0.3017  1323.3603  0.193679 -404.283823 -404.274319 -404.273375 -404.318321  35.215 -2010.808665 -2024.397372 -2036.845268 -1862.837023
120150  gdb_120151                COCC1C2CC(O)C12       2.89794    1.026260    0.918830   1.5900   79.61 -0.2426  0.0704  0.3131  1383.3093  0.181805 -424.175654 -424.166252 -424.165308 -424.210561  34.704 -1955.202582 -1967.966743 -1979.821643 -1814.225155
120151  gdb_120152                COCC1C2OC(C)C12       3.08439    0.975770    0.873700   1.6592   79.80 -0.2347  0.0864  0.3211  1436.0414  0.181093 -424.167495 -424.158079 -424.157135 -424.202183  34.523 -1950.082736 -1962.838112 -1974.693012 -1808.967885
120152  gdb_120153                OCCC1C2C(O)CN12       2.88158    1.008420    0.899540   1.3076   75.06 -0.2314  0.0582  0.2896  1365.0265  0.170571 -440.219383 -440.210140 -440.209196 -440.253806  34.361 -1834.038752 -1846.013506 -1857.275410 -1699.134985
120153  gdb_120154                OCCC1C2CC(O)C12       2.83393    0.978140    0.876370   2.2352   78.71 -0.2498  0.0726  0.3224  1412.0788  0.182110 -424.182697 -424.173276 -424.172332 -424.217446  35.246 -1959.622128 -1972.374366 -1984.229266 -1818.545555
120154  gdb_120155                OCCN1C2CC(O)C12       3.28690    1.024840    0.940740   4.1709   75.86 -0.2405  0.0604  0.3009  1317.7773  0.170682 -440.222065 -440.213135 -440.212190 -440.256213  33.847 -1835.721731 -1847.892896 -1859.154172 -1700.645399
120155  gdb_120156                CC12CC(C1)C2CCO       3.01748    0.961390    0.849330   1.4621   86.90 -0.2623  0.0794  0.3417  1466.0872  0.205655 -388.240274 -388.230808 -388.229864 -388.274788  36.146 -2132.085447 -2146.587180 -2159.628072 -1977.746471
120156  gdb_120157                CC12CC(O1)C2CCO       3.39741    0.908340    0.821680   2.4965   79.68 -0.2325  0.0789  0.3115  1474.5651  0.180751 -424.158995 -424.149545 -424.148601 -424.193641  35.251 -1944.748910 -1957.482950 -1969.337850 -1803.607703
120157  gdb_120158                CC12CN(C1)C2CCO       3.03394    0.962740    0.848170   2.9030   83.17 -0.2241  0.0743  0.2985  1451.1399  0.193898 -404.265336 -404.255866 -404.254922 -404.300334  35.433 -1999.207906 -2012.817949 -2025.265845 -1851.550018
120158  gdb_120159                CCCC1C2CC1(C)C2       3.17957    0.892980    0.808320   0.2010   94.37 -0.2799  0.0933  0.3733  1599.1561  0.228987 -352.320646 -352.310915 -352.309971 -352.355474  37.445 -2318.852833 -2334.966009 -2349.192893 -2151.595957
120159  gdb_120160                CCCC1C2CC1(C)O2       3.40807    0.870870    0.800820   1.9411   86.68 -0.2284  0.0841  0.3125  1575.0657  0.204346 -388.236488 -388.226830 -388.225886 -388.271385  36.496 -2129.709698 -2144.090949 -2157.131841 -1975.611058
120160  gdb_120161                CCCC1C2CC1(O)C2       3.27484    0.895800    0.814610   1.1700   86.83 -0.2565  0.0810  0.3375  1545.9878  0.205616 -388.248158 -388.238765 -388.237821 -388.282647  36.207 -2137.032728 -2151.580269 -2164.621161 -1982.678064
120161  gdb_120162                CCCC1N2CC1(O)C2       3.36913    0.916920    0.830070   1.4848   83.51 -0.2399  0.0704  0.3102  1503.1135  0.193975 -404.276277 -404.266949 -404.266005 -404.310910  35.418 -2006.073482 -2019.772631 -2032.220527 -1858.186553
120162  gdb_120163                CCOC1C2CC1(C)C2       3.17252    1.009190    0.899360   0.7677   87.80 -0.2457  0.0979  0.3436  1446.6242  0.204942 -388.246253 -388.236765 -388.235821 -388.280919  35.887 -2135.837323 -2150.325251 -2163.366143 -1981.593728
120163  gdb_120164                CCOC1C2CC1(C)O2       3.38597    0.975420    0.886190   1.7196   80.35 -0.2325  0.0813  0.3138  1429.0733  0.180147 -424.160919 -424.151469 -424.150525 -424.195712  34.988 -1945.956237 -1958.690277 -1970.545177 -1804.907274
120164  gdb_120165                CCOC1C2CC1(O)C2       3.31039    1.002310    0.901570   1.7891   80.04 -0.2493  0.0860  0.3353  1400.0224  0.181549 -424.173646 -424.164503 -424.163559 -424.208001  34.627 -1953.942544 -1966.869230 -1978.724130 -1812.618732
120165  gdb_120166                COCC1C2CC1(C)C2       3.03789    1.061700    0.923310   0.8792   87.81 -0.2508  0.0861  0.3368  1399.5395  0.205399 -388.233525 -388.224105 -388.223161 -388.268015  35.569 -2127.850389 -2142.380987 -2155.421879 -1973.496352
120166  gdb_120167                COCC1C2CC1(C)O2       3.13911    1.050970    0.918320   2.5917   80.10 -0.2310  0.0799  0.3109  1367.3999  0.180578 -424.148740 -424.139343 -424.138399 -424.183445  34.686 -1938.313805 -1951.081103 -1962.936003 -1797.209621
120167  gdb_120168                COCC1C2CC1(O)C2       3.37605    0.948300    0.858260   1.3381   80.48 -0.2491  0.0786  0.3277  1442.0241  0.181792 -424.160503 -424.151335 -424.150391 -424.194976  34.422 -1945.695193 -1958.606191 -1970.461091 -1804.445428
120168  gdb_120169                COCC1N2CC1(C)C2       3.04771    1.051170    0.910520   1.5192   83.96 -0.2260  0.0731  0.2991  1397.0572  0.193574 -404.257497 -404.248029 -404.247085 -404.292626  34.914 -1994.288863 -2007.900161 -2020.348057 -1846.713179
120169  gdb_120170                COCC1N2CC1(O)C2       3.22720    0.987590    0.883540   1.8621   77.05 -0.2447  0.0678  0.3124  1400.0276  0.169917 -440.186384 -440.177200 -440.176256 -440.221703  33.721 -1813.331583 -1825.343360 -1836.605264 -1678.990063
120170  gdb_120171                OCCC1C2CC1(O)C2       3.32873    0.895300    0.813660   1.9312   79.52 -0.2580  0.0789  0.3369  1476.7628  0.182126 -424.168196 -424.158983 -424.158039 -424.202637  34.963 -1950.522620 -1963.405380 -1975.260280 -1809.252774
120171  gdb_120172                OCCC1N2CC1(O)C2       3.43046    0.919520    0.830430   1.4524   76.12 -0.2424  0.0687  0.3110  1431.6241  0.170554 -440.196336 -440.187213 -440.186268 -440.230863  34.144 -1819.576552 -1831.626607 -1842.887884 -1684.738046
120172  gdb_120173                 CCCC1C2CC1C2=O       4.52724    0.795670    0.763490   3.2188   83.96 -0.2379  0.0134  0.2513  1575.8413  0.182407 -387.060725 -387.051795 -387.050851 -387.095087  33.565 -2019.759453 -2032.820426 -2044.675326 -1878.696058
120173  gdb_120174                 CCCC1C2NC1C2=O       4.98317    0.783340    0.759990   2.0282   81.13 -0.2475  0.0024  0.2500  1565.3221  0.170966 -403.096821 -403.088016 -403.087072 -403.130910  32.796 -1893.805847 -1906.056077 -1917.317981 -1758.948515
120174  gdb_120175                 CCCC1C2OC1C2=O       5.05283    0.785660    0.761620   3.0665   77.01 -0.2574 -0.0116  0.2458  1547.1531  0.157578 -422.969454 -422.960636 -422.959691 -423.003621  32.474 -1826.152846 -1837.506367 -1848.174647 -1698.082025
120175  gdb_120176                 CCCN1C2CC1C2=O       3.17713    1.032430    0.894150   2.0126   81.37 -0.2461  0.0041  0.2503  1383.7675  0.170086 -403.093738 -403.084871 -403.083926 -403.127961  33.029 -1891.871237 -1904.082562 -1915.343838 -1757.097991
120176  gdb_120177                 CCOC1C2CC1C2=O       5.06018    0.858070    0.829710   3.1056   77.24 -0.2393  0.0053  0.2446  1440.5367  0.158363 -422.983451 -422.974821 -422.973876 -423.017479  31.971 -1834.936090 -1846.407582 -1857.075862 -1706.778044
120177  gdb_120178                 CCOC1C2NC1C2=O       5.39705    0.843710    0.821560   2.1263   74.63 -0.2475 -0.0045  0.2430  1438.7513  0.146620 -439.012659 -439.004065 -439.003121 -439.046763  31.319 -1704.660201 -1715.265104 -1725.341016 -1582.927221
120178  gdb_120179                 CCOC1C2OC1C2=O       5.46092    0.844200    0.820090   3.3137   70.53 -0.2567 -0.0195  0.2372  1425.5145  0.133278 -458.884123 -458.875523 -458.874579 -458.918240  30.991 -1636.273643 -1645.986227 -1655.469143 -1521.286384
120179  gdb_120180                 COCC1C2CC1C2=O       4.65817    0.844400    0.810560   3.8179   77.59 -0.2409  0.0114  0.2522  1462.8034  0.158676 -422.972623 -422.963962 -422.963018 -423.006814  31.714 -1828.141422 -1839.593462 -1850.262370 -1700.085661
120180  gdb_120181                 COCC1C2NC1C2=O       5.10301    0.832460    0.807200   2.5920   74.67 -0.2506  0.0005  0.2511  1450.7680  0.147149 -439.009095 -439.000510 -438.999566 -439.043183  31.013 -1702.423759 -1713.034309 -1723.110221 -1580.680738
120181  gdb_120182                 COCC1C2OC1C2=O       5.17783    0.837420    0.812290   3.3610   70.55 -0.2607 -0.0137  0.2470  1428.8576  0.133818 -458.881523 -458.872944 -458.872000 -458.915621  30.664 -1634.642120 -1644.367882 -1653.850798 -1519.642938
120182  gdb_120183                 OCCC1C2CC1C2=O       4.65570    0.792730    0.761320   2.7510   76.57 -0.2402  0.0113  0.2515  1505.7886  0.158973 -422.980564 -422.971835 -422.970891 -423.014853  32.285 -1833.124471 -1844.533840 -1855.202748 -1705.130206
120183  gdb_120184                 OCCC1C2NC1C2=O       5.13643    0.779340    0.756320   1.8831   73.78 -0.2497  0.0003  0.2501  1497.4851  0.147455 -439.016338 -439.007720 -439.006776 -439.050359  31.547 -1706.968807 -1717.558649 -1727.634561 -1585.183743
120184  gdb_120185                 OCCC1C2OC1C2=O       5.20920    0.781790    0.757990   3.0964   69.67 -0.2597 -0.0139  0.2458  1479.4452  0.134079 -458.888803 -458.880180 -458.879236 -458.922872  31.214 -1639.210385 -1648.908537 -1658.391453 -1524.193006
120185  gdb_120186                 OCCN1C2CC1C2=O       2.82149    1.236660    1.116990   3.1493   74.02 -0.2426  0.0085  0.2511  1164.0377  0.146755 -439.014823 -439.006324 -439.005380 -439.048422  31.661 -1706.018131 -1716.682646 -1726.758558 -1583.968258
120186  gdb_120187                  CC1C2CC1C2CCO       3.62260    0.817590    0.754430   1.2557   87.12 -0.2621  0.0811  0.3432  1611.8809  0.206061 -388.232196 -388.222773 -388.221828 -388.266911  35.772 -2127.016429 -2141.545145 -2154.585409 -1972.803582
120187  gdb_120188                  CC1C2OC1C2CCO       3.88961    0.803430    0.747250   1.6775   79.56 -0.2357  0.0747  0.3105  1585.7940  0.181326 -424.148124 -424.138827 -424.137882 -424.182756  34.712 -1937.927260 -1950.757309 -1962.611581 -1796.777268
120188  gdb_120189                  CCCC1C2CC1C2C       3.43241    0.841040    0.763980   0.1358   94.41 -0.2841  0.0943  0.3784  1661.5941  0.229314 -352.312241 -352.302558 -352.301614 -352.347177  37.113 -2313.578620 -2329.721916 -2343.948800 -2146.389514
120189  gdb_120190                  CCCC1C2CC1C2O       3.54880    0.840690    0.766790   1.6262   86.55 -0.2508  0.0724  0.3232  1601.9294  0.205843 -388.239962 -388.230616 -388.229672 -388.274475  35.882 -2131.889664 -2146.466698 -2159.507590 -1977.550060
120190  gdb_120191                  CCCC1C2OC1C2C       3.67422    0.836590    0.765960   1.9005   86.90 -0.2335  0.0866  0.3201  1626.4821  0.204735 -388.228316 -388.218779 -388.217835 -388.263031  36.013 -2124.581694 -2139.038874 -2152.079766 -1970.368847
120191  gdb_120192                  CCCC1C2OC1C2O       3.75852    0.843040    0.773260   1.7536   79.55 -0.2379  0.0633  0.3012  1562.3222  0.181250 -424.155342 -424.146111 -424.145166 -424.189759  34.714 -1942.456620 -1955.328084 -1967.182357 -1801.171713
120192  gdb_120193                  CCCN1C2CC1C2O       3.03662    1.016410    0.861180   2.0668   84.43 -0.1994  0.0723  0.2717  1448.3160  0.193191 -404.263486 -404.254089 -404.253145 -404.298292  35.556 -1998.047014 -2011.702865 -2024.150761 -1850.268645
120193  gdb_120194                  CCOC1C2CC1C2C       3.72233    0.908740    0.825920   1.0213   87.72 -0.2440  0.0979  0.3419  1530.3926  0.205374 -388.237180 -388.227780 -388.226836 -388.271807  35.515 -2130.143934 -2144.687083 -2157.727975 -1975.875866
120194  gdb_120195                  CCOC1C2CC1C2O       3.79280    0.920170    0.836350   1.9112   80.19 -0.2417  0.0782  0.3199  1464.7790  0.181891 -424.165273 -424.156204 -424.155260 -424.199565  34.239 -1948.688411 -1961.661532 -1973.516433 -1807.325066
120195  gdb_120196                  CCOC1C2CC1N2C       5.59264    0.806510    0.791090   0.9259   84.95 -0.2130  0.0926  0.3056  1572.9984  0.193042 -404.261357 -404.252043 -404.251099 -404.295856  34.937 -1996.711048 -2010.418982 -2022.866878 -1848.740033
120196  gdb_120197                  CCOC1C2NC1C2O       3.81636    0.917730    0.832010   2.6941   77.27 -0.2360  0.0684  0.3044  1455.9261  0.170108 -440.195109 -440.186074 -440.185129 -440.229530  33.580 -1818.806599 -1830.911875 -1842.173151 -1683.901576
120197  gdb_120198                  CCOC1C2OC1C2C       3.85016    0.904010    0.821510   2.6206   80.47 -0.2323  0.0826  0.3149  1506.0350  0.180457 -424.145360 -424.135998 -424.135054 -424.180168  34.532 -1936.192825 -1948.982086 -1960.836986 -1795.153274
120198  gdb_120199                  CCOC1C2OC1C2O       3.91823    0.912370    0.828660   2.6520   73.16 -0.2359  0.0590  0.2949  1444.3245  0.156964 -460.072319 -460.063270 -460.062326 -460.106820  33.241 -1754.025707 -1765.233645 -1775.902553 -1625.908449
120199  gdb_120200                  COCC1C2CC1C2C       3.47819    0.892920    0.804110   0.8374   88.13 -0.2492  0.0902  0.3394  1555.6919  0.205577 -388.224773 -388.215347 -388.214402 -388.259568  35.289 -2122.358430 -2136.885263 -2149.925528 -1968.195784
120200  gdb_120201                  COCC1C2CC1C2O       3.59386    0.893410    0.807470   2.2025   80.26 -0.2527  0.0721  0.3248  1496.4539  0.182049 -424.152464 -424.143349 -424.142404 -424.186896  34.092 -1940.650649 -1953.594904 -1965.449177 -1799.375155
120201  gdb_120202                  COCC1C2CN1C2C       3.54803    0.904210    0.805330   1.2399   84.62 -0.2250  0.0812  0.3062  1530.4157  0.193870 -404.250505 -404.241125 -404.240180 -404.285394  34.607 -1989.901320 -2003.567839 -2016.015107 -1842.175034
120202  gdb_120203                  COCC1C2OC1C2C       3.73480    0.890110    0.810300   1.4434   80.46 -0.2350  0.0852  0.3202  1515.6551  0.180996 -424.140835 -424.131543 -424.130598 -424.175453  34.207 -1933.353346 -1946.186533 -1958.040806 -1792.194569
120203  gdb_120204                  COCC1C2OC1C2O       3.84309    0.897400    0.820260   0.8393   73.09 -0.2396  0.0623  0.3018  1450.4120  0.157470 -460.067656 -460.058659 -460.057714 -460.101982  32.919 -1751.099633 -1762.340201 -1773.008482 -1622.872561
120204  gdb_120205                  OCCC1C2CC1C2O       3.58639    0.846540    0.770980   2.3315   79.50 -0.2595  0.0783  0.3378  1525.5733  0.182563 -424.160716 -424.151612 -424.150668 -424.195082  34.500 -1945.828853 -1958.780011 -1970.634911 -1804.511944
120205  gdb_120206                  OCCC1C2OC1C2O       3.83238    0.838820    0.769420   3.0534   72.24 -0.2401  0.0612  0.3013  1495.2366  0.157783 -460.074969 -460.065934 -460.064990 -460.109293  33.454 -1755.688606 -1766.905329 -1777.574237 -1627.460279
120206  gdb_120207                  OCCN1C2CC1C2O       2.94239    1.147760    0.938070   1.6409   76.92 -0.2279  0.0705  0.2984  1285.8470  0.170810 -440.188569 -440.179925 -440.178981 -440.222273  33.379 -1814.702690 -1827.053322 -1838.315226 -1679.347743
120207  gdb_120208                 CCCC1C2CC1C=C2       4.30446    0.866920    0.846540   0.2790   90.48 -0.2207  0.0200  0.2407  1509.8117  0.207095 -351.125640 -351.117014 -351.116070 -351.159255  34.080 -2196.827433 -2211.856901 -2224.897793 -2042.180350
120208  gdb_120209                 CCCC1C2OC1C=C2       4.58920    0.874310    0.853830   1.7745   82.74 -0.2336  0.0028  0.2364  1465.6043  0.182715 -387.044718 -387.036254 -387.035310 -387.078278  32.782 -2009.714917 -2023.068308 -2034.923208 -1868.148259
120209  gdb_120210                 CCOC1C2CC1C=C2       4.50803    0.947400    0.928870   0.9816   84.40 -0.2236  0.0178  0.2414  1378.3863  0.183012 -387.051253 -387.042857 -387.041913 -387.084801  32.524 -2013.815688 -2027.211750 -2039.066650 -1872.241500
120210  gdb_120211                 CCOC1C2NC1C=C2       4.60929    0.943250    0.925320   1.8615   81.04 -0.2146  0.0066  0.2212  1368.2269  0.171612 -403.086821 -403.078522 -403.077577 -403.120392  31.764 -1887.530757 -1900.098507 -1911.359784 -1752.348375
120211  gdb_120212                 CCOC1C2C=CC1O2       3.89288    1.041910    0.996420   1.9479   75.72 -0.2375  0.0005  0.2380  1280.8680  0.158617 -422.966778 -422.958518 -422.957574 -423.000489  31.185 -1824.473632 -1836.177303 -1846.846211 -1696.116666
120212  gdb_120213                 COCC1C2C=CC1C2       3.78808    1.006070    0.974520   0.8651   83.73 -0.2229  0.0135  0.2363  1335.7520  0.183444 -387.040293 -387.031947 -387.031003 -387.073768  32.159 -2006.938189 -2020.365627 -2032.220527 -1865.318193
120213  gdb_120214                 COCC1C2OC1C=C2       4.71564    0.936380    0.912060   1.4247   76.18 -0.2350 -0.0003  0.2348  1352.3010  0.158929 -422.957290 -422.949056 -422.948112 -422.990760  30.995 -1818.519827 -1830.239813 -1840.908721 -1690.011631
120214  gdb_120215                 OCCC1C2CC1C=C2       4.40520    0.864220    0.843550   1.2665   83.10 -0.2231  0.0178  0.2410  1442.7038  0.183666 -387.045643 -387.037227 -387.036283 -387.079133  32.805 -2010.295363 -2023.678874 -2035.533774 -1868.684779
120215  gdb_120216                 OCCC1C2OC1C=C2       4.70949    0.870610    0.849680   2.6915   75.41 -0.2357  0.0005  0.2362  1400.1068  0.159256 -422.964254 -422.955991 -422.955046 -422.997673  31.521 -1822.889800 -1834.591587 -1845.259868 -1694.349601
120216  gdb_120217                 OCCN1C2CC1C=C2       3.46290    1.144020    1.051160   3.0419   80.01 -0.2235  0.0019  0.2255  1217.5868  0.172211 -403.078512 -403.070666 -403.069722 -403.111188  31.391 -1882.316784 -1895.168796 -1906.430700 -1746.572783
120217  gdb_120218                  CCCC1C2CC1CC2       3.99602    0.845980    0.824860   0.0903   92.85 -0.2777  0.0894  0.3670  1581.3336  0.231409 -352.355912 -352.346979 -352.346035 -352.389907  35.222 -2340.982565 -2357.596494 -2371.823378 -2173.202974
120218  gdb_120219                  CCCC1C2CC1OC2       4.21394    0.844210    0.826010   1.7539   85.55 -0.2316  0.0878  0.3194  1535.4488  0.207242 -388.271651 -388.262947 -388.262003 -388.305465  33.818 -2151.774797 -2166.754692 -2179.795584 -1996.996564
120219  gdb_120220                  CCCC1C2CCC1O2       3.58461    0.917700    0.892280   1.8128   84.69 -0.2402  0.0802  0.3204  1462.1507  0.207326 -388.278526 -388.269794 -388.268849 -388.312461  33.855 -2156.088921 -2171.051246 -2184.091510 -2001.386617
120220  gdb_120221                  CCOC1C2CC1CC2       4.19784    0.925180    0.903770   0.9148   86.33 -0.2415  0.0919  0.3333  1445.4351  0.207302 -388.278132 -388.269443 -388.268499 -388.311895  33.726 -2155.841682 -2170.830990 -2183.871882 -2001.031447
120221  gdb_120222                  CCOC1C2CC1OC2       4.41213    0.928640    0.908550   1.1245   79.17 -0.2262  0.0843  0.3105  1398.2715  0.183070 -424.192999 -424.184521 -424.183577 -424.226697  32.322 -1966.086726 -1979.430705 -1991.285605 -1824.350641
120222  gdb_120223                  CCOC1C2CCC1O2       3.64452    1.025410    0.984680   1.8621   78.42 -0.2431  0.0801  0.3232  1326.2469  0.183196 -424.203211 -424.194671 -424.193727 -424.237108  32.334 -1972.494848 -1985.799921 -1997.654821 -1830.883637
120223  gdb_120224                  COCC1C2CC1CC2       4.09672    0.903350    0.878380   0.9531   86.54 -0.2497  0.0900  0.3396  1466.9785  0.207643 -388.269112 -388.260421 -388.259477 -388.302975  33.418 -2150.181551 -2165.169604 -2178.210496 -1995.434067
120224  gdb_120225                  COCC1C2CC1OC2       4.32837    0.902380    0.880840   2.0107   79.32 -0.2359  0.0854  0.3213  1420.1385  0.183455 -424.184390 -424.175945 -424.175000 -424.218088  32.001 -1960.684501 -1974.049188 -1985.903460 -1818.948416
120225  gdb_120226                  COCC1C2CCC1O2       3.68584    0.976840    0.950440   2.4782   78.38 -0.2431  0.0786  0.3217  1355.8970  0.183584 -424.190327 -424.181841 -424.180897 -424.224178  32.035 -1964.410022 -1977.748981 -1989.603881 -1822.769945
120226  gdb_120227                  OCCC1C2CC1CC2       4.08213    0.843520    0.822060   1.3085   85.48 -0.2619  0.0808  0.3428  1512.6560  0.207981 -388.276005 -388.267273 -388.266329 -388.309891  33.958 -2154.506971 -2169.469295 -2182.510187 -1999.773919
120227  gdb_120228                  OCCC1C2CC1OC2       4.30944    0.841410    0.822980   2.2070   78.26 -0.2342  0.0766  0.3107  1467.0654  0.183803 -424.191633 -424.183142 -424.182198 -424.225318  32.544 -1965.229549 -1978.565370 -1990.420270 -1823.485306
120228  gdb_120229                  OCCC1C2CCC1O2       3.65635    0.915150    0.889660   1.6571   77.53 -0.2426  0.0753  0.3179  1396.9842  0.183861 -424.198544 -424.190015 -424.189071 -424.232373  32.593 -1969.566263 -1982.878239 -1994.733139 -1827.912382
120229  gdb_120230                 CCCC1C2CC2C1=O       2.99271    1.013790    0.847240   3.0201   83.35 -0.2346 -0.0092  0.2253  1446.8368  0.181954 -387.089096 -387.079922 -387.078978 -387.123610  34.191 -2037.562511 -2050.470371 -2062.325271 -1896.594497
120230  gdb_120231                 CCCC1C2CN2C1=O       3.19605    1.002260    0.855250   3.7201   78.98 -0.2438 -0.0114  0.2324  1419.6079  0.170423 -403.135425 -403.126379 -403.125435 -403.169872  33.257 -1918.030204 -1930.129205 -1941.391109 -1783.397521
120231  gdb_120232                 CCCC1C2NC2C1=O       2.98179    1.031510    0.858730   3.5242   79.90 -0.2338 -0.0181  0.2157  1414.8334  0.170174 -403.122398 -403.113287 -403.112343 -403.156963  33.562 -1909.855644 -1921.913857 -1933.175761 -1775.297007
120232  gdb_120233                 CCCC1C2OC2C1=O       3.00662    1.038690    0.865730   2.6490   75.89 -0.2416 -0.0300  0.2116  1388.3686  0.157404 -423.003407 -422.994388 -422.993443 -423.037976  32.772 -1847.458660 -1858.686051 -1869.354331 -1719.640096
120233  gdb_120234                 CCCC1N2CC2C1=O       3.11930    0.979420    0.821630   2.2033   80.22 -0.2407 -0.0220  0.2187  1454.0106  0.170200 -403.124865 -403.115833 -403.114888 -403.159368  33.304 -1911.403709 -1923.511495 -1934.772772 -1776.806166
120234  gdb_120235                 CCCN1C2CC2C1=O       2.83635    1.107820    0.921370   3.7054   80.28 -0.2301  0.0180  0.2481  1352.6785  0.170731 -403.145007 -403.135983 -403.135038 -403.179552  33.225 -1924.042995 -1936.155802 -1947.417078 -1789.471808
120235  gdb_120236                 CCNC1C2NC2C1=O       3.05369    1.022770    0.854490   4.2976   77.46 -0.2186 -0.0202  0.1984  1401.6134  0.158951 -419.161332 -419.152367 -419.151423 -419.195779  32.866 -1785.682909 -1796.943558 -1807.612466 -1657.427599
120236  gdb_120237                 CCOC1C2CC2C1=O       2.94136    1.128900    0.922840   2.2975   77.10 -0.2225 -0.0155  0.2070  1326.3262  0.157911 -423.008145 -422.999183 -422.998239 -423.042653  32.635 -1850.431797 -1861.694956 -1872.363864 -1722.574956
120237  gdb_120238                 CCOC1C2CN2C1=N       3.14423    1.084540    0.905380   3.4761   77.66 -0.2354  0.0005  0.2360  1342.0510  0.158479 -419.151227 -419.142264 -419.141320 -419.185900  32.573 -1779.341930 -1790.603834 -1801.272742 -1651.228438
120238  gdb_120239                 CCOC1C2CN2C1=O       3.15782    1.104610    0.926950   3.0360   72.79 -0.2353 -0.0190  0.2162  1306.1143  0.146283 -439.052503 -439.043658 -439.042713 -439.086962  31.753 -1729.662670 -1740.110067 -1750.185352 -1608.152455
120239  gdb_120240                 CCOC1C2NC2C1=O       3.02988    1.111080    0.909560   3.0743   73.82 -0.2227 -0.0250  0.1977  1322.1564  0.145946 -439.036685 -439.027772 -439.026828 -439.071254  32.055 -1719.736733 -1730.141459 -1740.217371 -1598.295543
120240  gdb_120241                 CCOC1C2OC2C1=O       3.06838    1.115850    0.915540   2.5582   69.85 -0.2307 -0.0366  0.1941  1298.2814  0.133197 -458.917051 -458.908236 -458.907292 -458.951626  31.244 -1656.936259 -1666.513929 -1675.996845 -1542.236399
120241  gdb_120242                 COCC1C2CC2C1=O       3.08840    1.016560    0.843200   2.7583   77.32 -0.2410 -0.0118  0.2292  1400.8727  0.158084 -423.001443 -422.992498 -422.991554 -423.035997  32.392 -1846.226232 -1857.500059 -1868.168967 -1718.398256
120242  gdb_120243                 COCC1C2CN2C1=O       3.29373    1.002990    0.849220   3.7800   72.90 -0.2488 -0.0143  0.2345  1377.1675  0.146584 -439.047113 -439.038301 -439.037357 -439.081555  31.460 -1726.280397 -1736.748502 -1746.824414 -1604.759514
120243  gdb_120244                 COCC1C2NC2C1=O       3.14426    1.029180    0.854910   2.9412   73.84 -0.2398 -0.0209  0.2189  1369.1379  0.146425 -439.035186 -439.026331 -439.025387 -439.069664  31.739 -1718.796097 -1729.237219 -1739.313131 -1597.297804
120244  gdb_120245                 COCC1C2OC2C1=O       3.21070    1.034360    0.862610   1.9512   69.88 -0.2482 -0.0331  0.2151  1343.5708  0.133665 -458.915923 -458.907159 -458.906215 -458.950385  30.946 -1656.228429 -1665.838102 -1675.321018 -1541.457661
120245  gdb_120246                 COCC1N2CC2C1=O       3.07609    1.067750    0.871720   2.9973   73.75 -0.2422 -0.0238  0.2184  1349.9890  0.146258 -439.033456 -439.024597 -439.023652 -439.068031  31.600 -1717.710506 -1728.149118 -1738.224403 -1596.273082
120246  gdb_120247                 OCCC1C2CC2C1=O       3.03847    1.017020    0.847830   2.0773   76.06 -0.2378 -0.0119  0.2259  1379.3474  0.158570 -423.009303 -423.000346 -422.999401 -423.043637  32.914 -1851.158453 -1862.424749 -1873.093030 -1723.192425
120247  gdb_120248                 OCCC1C2CN2C1=O       3.24815    1.003920    0.854370   2.6279   71.74 -0.2469 -0.0142  0.2327  1353.5186  0.147006 -439.055362 -439.046528 -439.045584 -439.089633  31.993 -1731.456718 -1741.911018 -1751.986930 -1609.828531
120248  gdb_120249                 OCCC1C2NC2C1=O       3.03422    1.023380    0.853720   4.0373   72.41 -0.2383 -0.0234  0.2149  1354.3190  0.146961 -439.042720 -439.033888 -439.032944 -439.077010  32.233 -1723.523750 -1733.979304 -1744.055216 -1601.907485
120249  gdb_120250                 OCCC1C2OC2C1=O       3.06279    1.029380    0.859660   2.6236   68.46 -0.2464 -0.0355  0.2110  1329.1244  0.134163 -458.923459 -458.914716 -458.913772 -458.957738  31.454 -1660.957337 -1670.580188 -1680.063104 -1546.071734
120250  gdb_120251                 OCCC1N2CC2C1=O       3.16670    0.977980    0.820590   2.7825   73.03 -0.2435 -0.0239  0.2196  1388.8536  0.146714 -439.044649 -439.035818 -439.034874 -439.079047  32.048 -1724.734214 -1735.190397 -1745.266309 -1603.185721
120251  gdb_120252                 OCCN1C2CC2C1=O       3.26105    1.265900    1.024010   4.8386   73.24 -0.2474 -0.0019  0.2455  1177.8790  0.148331 -439.072921 -439.064770 -439.063826 -439.106129  30.774 -1742.475149 -1753.358037 -1763.433949 -1620.179920
120252  gdb_120253                CC1C(CCO)C2CN12       3.08250    0.957570    0.845370   1.8800   81.47 -0.2276  0.0732  0.3009  1442.6124  0.193935 -404.294850 -404.285292 -404.284348 -404.329507  35.743 -2017.728207 -2031.283029 -2043.730925 -1869.856338
120253  gdb_120254                  CC1C2CC2C1CCO       2.94612    0.964410    0.843100   1.5116   85.32 -0.2513  0.0784  0.3297  1467.0835  0.205388 -388.256123 -388.246378 -388.245433 -388.290981  36.686 -2142.030837 -2156.357495 -2169.397759 -1987.907724
120254  gdb_120255                  CC1C2CN2C1CCO       2.86005    1.000950    0.858780   0.4852   81.58 -0.2281  0.0816  0.3097  1433.6204  0.194016 -404.295805 -404.286231 -404.285287 -404.330524  35.724 -2018.327478 -2031.872259 -2044.320156 -1870.494515
120255  gdb_120256                  CC1C2NC2C1CCO       3.00801    0.973130    0.852490   2.3098   82.16 -0.2246  0.0788  0.3034  1436.4599  0.193910 -404.295932 -404.286309 -404.285365 -404.330742  35.915 -2018.407171 -2031.921205 -2044.369101 -1870.631312
120256  gdb_120257                  CC1C2OC2C1CCO       3.05190    0.976430    0.855650   2.9656   78.19 -0.2493  0.0768  0.3261  1413.0423  0.181122 -424.180333 -424.170812 -424.169868 -424.215112  35.134 -1958.138697 -1970.828184 -1982.683084 -1817.080949
120257  gdb_120258                CCCC1C(O)C2CN12       2.93341    1.008760    0.875750   1.7717   81.95 -0.2292  0.0627  0.2919  1437.6216  0.193737 -404.301998 -404.292405 -404.291461 -404.336933  35.744 -2022.213641 -2035.746500 -2048.194396 -1874.516220
120258  gdb_120259                  CCCC1C2CC2C1C       2.76880    0.970000    0.837270   0.2922   92.55 -0.2483  0.0864  0.3347  1546.7355  0.228941 -352.337003 -352.327079 -352.326135 -352.371983  37.872 -2329.116998 -2345.109065 -2359.335949 -2161.955503
120259  gdb_120260                  CCCC1C2CC2C1O       3.02725    0.993540    0.873830   1.5311   85.16 -0.2513  0.0660  0.3173  1457.0348  0.205522 -388.265307 -388.255640 -388.254696 -388.299997  36.632 -2147.793880 -2162.169483 -2175.210375 -1993.565345
120260  gdb_120261                  CCCC1C2NC2C1O       3.18409    0.997520    0.888600   2.6290   81.87 -0.2364  0.0732  0.3096  1421.9212  0.194513 -404.307429 -404.298148 -404.297204 -404.341819  35.304 -2025.621642 -2039.350284 -2051.798180 -1877.582229
120261  gdb_120262                  CCCC1C2OC2C1C       2.99908    0.979170    0.858330   1.7548   85.30 -0.2471  0.0837  0.3308  1475.5674  0.204547 -388.260553 -388.250805 -388.249861 -388.295526  36.420 -2144.810702 -2159.135477 -2172.176369 -1990.759752
120262  gdb_120263                  CCCC1C2OC2C1O       3.19810    1.004260    0.891570   1.8089   77.97 -0.2495  0.0729  0.3224  1399.1457  0.181565 -424.189627 -424.180381 -424.179436 -424.224064  34.683 -1963.970766 -1976.832818 -1988.687090 -1822.698409
120263  gdb_120264                  CCOC1C2CC2C1C       2.90766    1.081370    0.939500   0.9882   86.23 -0.2393  0.0823  0.3216  1391.9015  0.204799 -388.260311 -388.250538 -388.249594 -388.295394  36.356 -2144.658845 -2158.967932 -2172.008824 -1990.676921
120264  gdb_120265                  CCOC1C2CC2C1O       3.09750    1.105100    0.975050   1.4818   78.83 -0.2427  0.0736  0.3162  1319.0564  0.181950 -424.189370 -424.180116 -424.179172 -424.223868  34.660 -1963.809496 -1976.666528 -1988.521428 -1822.575418
120265  gdb_120266                  CCOC1C2CN2C1C       3.03508    1.071670    0.941100   1.8275   82.47 -0.2283  0.0766  0.3049  1370.0469  0.193201 -404.298284 -404.288680 -404.287736 -404.333198  35.472 -2019.883073 -2033.409029 -2045.856925 -1872.172474
120266  gdb_120267                  CCOC1C2NC2C1C       3.03404    1.064670    0.932450   1.9976   83.16 -0.2240  0.0778  0.3019  1381.3888  0.193231 -404.296379 -404.286755 -404.285811 -404.331314  35.594 -2018.687668 -2032.201074 -2044.648970 -1870.990247
120267  gdb_120268                  CCOC1C2NC2C1O       3.22627    1.099540    0.976130   2.3607   75.67 -0.2278  0.0711  0.2989  1300.3364  0.170488 -440.227135 -440.218129 -440.217185 -440.261302  33.697 -1838.903202 -1851.026676 -1862.288580 -1703.838792
120268  gdb_120269                  CCOC1C2OC2C1C       3.08396    1.067680    0.935900   2.5848   79.16 -0.2406  0.0809  0.3215  1358.7941  0.180426 -424.180485 -424.170961 -424.170017 -424.215376  34.827 -1958.234078 -1970.921683 -1982.776583 -1817.246611
120269  gdb_120270                  CCOC1C2OC2C1O       3.25526    1.107500    0.981480   2.2053   71.77 -0.2369  0.0764  0.3133  1276.9342  0.157545 -460.108935 -460.099964 -460.099020 -460.143146  33.065 -1777.002577 -1788.259460 -1798.928368 -1648.703341
120270  gdb_120271                COCC1C(C)C2CN12       2.99908    1.075420    0.920020   1.6875   82.13 -0.2295  0.0746  0.3042  1372.9290  0.193632 -404.287413 -404.277841 -404.276897 -404.322138  35.245 -2013.061422 -2026.607459 -2039.055355 -1865.232224
120271  gdb_120272                COCC1C(O)C2CN12       3.18808    1.055440    0.921100   1.9923   75.66 -0.2365  0.0620  0.2985  1341.5437  0.169917 -440.212750 -440.203360 -440.202416 -440.247548  34.015 -1829.876485 -1841.758995 -1853.020899 -1695.208033
120272  gdb_120273                  COCC1C2CC2C1C       2.85321    1.025870    0.877710   0.7751   86.14 -0.2483  0.0850  0.3333  1449.7892  0.205163 -388.249606 -388.239935 -388.238990 -388.284429  36.070 -2137.941361 -2152.314454 -2165.354719 -1983.796285
120273  gdb_120274                  COCC1C2CC2C1O       3.29088    1.092110    0.962080   2.0459   78.78 -0.2424  0.0734  0.3158  1313.1781  0.182532 -424.180577 -424.171532 -424.170587 -424.214440  34.214 -1958.291809 -1971.279990 -1983.134263 -1816.659263
120274  gdb_120275                  COCC1C2NC2C1C       2.93791    1.034860    0.891730   0.8628   82.93 -0.2251  0.0831  0.3082  1417.2614  0.193745 -404.290344 -404.280786 -404.279841 -404.325133  35.300 -2014.900651 -2028.455473 -2040.902741 -1867.111614
120275  gdb_120276                  COCC1C2NC2C1O       3.11974    1.027170    0.900410   1.8591   75.47 -0.2393  0.0741  0.3134  1366.3045  0.170802 -440.219995 -440.210934 -440.209989 -440.254461  33.458 -1834.422788 -1846.511748 -1857.773025 -1699.546003
120276  gdb_120277                  COCC1C2OC2C1C       3.10646    1.070360    0.927250   1.0615   78.73 -0.2474  0.0836  0.3310  1347.6422  0.180944 -424.174972 -424.165543 -424.164599 -424.209549  34.553 -1954.774621 -1967.521839 -1979.376739 -1813.590116
120277  gdb_120278                  COCC1C2OC2C1O       3.14995    1.036040    0.906250   0.9004   71.64 -0.2540  0.0722  0.3262  1342.7176  0.157808 -460.101958 -460.092912 -460.091967 -460.136523  32.849 -1772.624446 -1783.834267 -1794.502548 -1644.547349
120278  gdb_120279                OCCC1C(O)C2CN12       2.98623    1.008400    0.873890   1.1967   74.71 -0.2316  0.0624  0.2940  1373.4146  0.170379 -440.222142 -440.212789 -440.211844 -440.256875  34.441 -1835.770049 -1847.675778 -1858.937054 -1701.060810
120279  gdb_120280                  OCCC1C2CC2C1O       3.06542    0.995820    0.874000   1.0279   77.91 -0.2529  0.0658  0.3187  1391.3235  0.182178 -424.185583 -424.176158 -424.175213 -424.220044  35.338 -1961.433119 -1974.182847 -1986.037120 -1820.175823
120280  gdb_120281                  OCCC1C2NC2C1O       3.24620    0.988010    0.882150   3.4136   74.31 -0.2394  0.0692  0.3086  1362.7376  0.171294 -440.228085 -440.219078 -440.218134 -440.262239  33.972 -1839.499335 -1851.622182 -1862.884086 -1704.426768
120281  gdb_120282                  OCCC1C2OC2C1O       3.26364    0.993750    0.884160   2.0004   70.48 -0.2521  0.0662  0.3183  1341.0502  0.158321 -460.109992 -460.101014 -460.100070 -460.144193  33.363 -1777.665854 -1788.918345 -1799.587253 -1649.360343
120282  gdb_120283                 CCCC1C2CC=CC12       3.12467    0.972710    0.931840   0.1793   90.32 -0.2224  0.0231  0.2454  1435.3254  0.206928 -351.160315 -351.151361 -351.150416 -351.194457  34.608 -2218.586307 -2233.409953 -2246.450217 -2064.269922
120283  gdb_120284                 CCCC1C2OC=NC12       3.35761    1.027630    0.982540   1.5522   77.99 -0.2396  0.0154  0.2550  1322.9130  0.171875 -403.147685 -403.139169 -403.138225 -403.181804  31.767 -1925.723465 -1938.155045 -1949.416949 -1790.884958
120284  gdb_120285                 CCOC1C2CC=CC12       2.98683    1.169280    1.098660   0.8016   83.75 -0.2167  0.0250  0.2417  1249.8194  0.182798 -387.080247 -387.071564 -387.070620 -387.114107  33.012 -2032.009684 -2045.225651 -2057.080551 -1890.631279
120285  gdb_120286                 CCOC1C2OC=NC12       3.27015    1.213160    1.142500   1.3274   71.61 -0.2359  0.0163  0.2523  1159.1883  0.147825 -439.064803 -439.056631 -439.055687 -439.098278  30.126 -1737.381031 -1748.250742 -1758.326654 -1615.253347
120286  gdb_120287                 COCC1C2C=CCN12       3.42379    1.012040    0.980550   2.0370   80.52 -0.2164  0.0103  0.2267  1324.2856  0.171238 -403.107135 -403.098548 -403.097604 -403.141105  31.977 -1900.277975 -1912.665002 -1923.926906 -1765.345969
120287  gdb_120288                 COCC1C2CC=CC12       3.26070    1.023760    0.980210   0.9993   84.02 -0.2259  0.0217  0.2475  1341.5793  0.183089 -387.072439 -387.063692 -387.062748 -387.106645  32.829 -2027.110094 -2040.285900 -2052.140800 -1885.948807
120288  gdb_120289                 COCC1C2OC=NC12       3.55616    1.057590    1.014790   0.8125   71.74 -0.2427  0.0123  0.2550  1250.7735  0.148050 -439.058910 -439.050611 -439.049666 -439.093018  29.974 -1733.683120 -1744.473137 -1754.548422 -1611.952649
120289  gdb_120290                 OCCC1C2C=CCN12       3.31245    0.975630    0.943130   1.8704   79.73 -0.2132  0.0117  0.2249  1342.2568  0.171664 -403.116448 -403.107830 -403.106886 -403.150479  32.464 -1906.121966 -1918.489541 -1929.751445 -1771.228239
120290  gdb_120291                 OCCC1C2CC=CC12       3.18230    0.974210    0.935440   1.2758   83.12 -0.2240  0.0218  0.2457  1368.5233  0.183485 -387.080499 -387.071742 -387.070798 -387.114570  33.349 -2032.167816 -2045.337348 -2057.192248 -1890.921815
120291  gdb_120292                 OCCC1C2OC=NC12       3.40508    1.038120    0.992810   2.6945   70.75 -0.2424  0.0136  0.2560  1251.2116  0.148492 -439.067497 -439.059207 -439.058263 -439.101380  30.474 -1739.071540 -1749.867205 -1759.943117 -1617.199880
120292  gdb_120293                 OCCN1C2CC=CC12       3.24297    1.174590    1.096140   2.0509   79.60 -0.2275  0.0050  0.2324  1197.9504  0.171849 -403.117058 -403.108647 -403.107703 -403.151120  32.249 -1906.504746 -1919.002216 -1930.264120 -1771.630472
120293  gdb_120294                  CC12CCC1C2CCO       3.11629    0.894680    0.809670   1.3942   86.49 -0.2412  0.0810  0.3222  1535.3834  0.205164 -388.261535 -388.251669 -388.250725 -388.296606  36.956 -2145.426916 -2159.677645 -2172.718537 -1991.437462
120294  gdb_120295                  CC12CCC1N2CCO       2.68635    1.157300    0.984340   2.8982   83.27 -0.2425  0.0827  0.3253  1316.3183  0.193811 -404.304293 -404.294965 -404.294021 -404.338718  35.556 -2023.653774 -2037.352923 -2049.800819 -1875.636324
120295  gdb_120296                  CC12CCN1C2CCO       3.37117    0.909180    0.831070   0.3149   82.57 -0.2222  0.0773  0.2995  1485.6892  0.193584 -404.301367 -404.291674 -404.290730 -404.336122  36.142 -2021.817683 -2035.287791 -2047.735687 -1874.007310
120296  gdb_120297                  CC12COC1C2CCO       3.24409    0.894370    0.804020   2.0244   79.02 -0.2334  0.0691  0.3025  1502.2202  0.181392 -424.177393 -424.167809 -424.166865 -424.212329  35.279 -1956.293820 -1968.943774 -1980.798674 -1815.334591
120297  gdb_120298                  CC12OCC1C2CCO       3.37172    0.905420    0.833260   2.7881   79.24 -0.2292  0.0783  0.3075  1469.4971  0.181186 -424.180721 -424.171130 -424.170186 -424.215507  35.376 -1958.382170 -1971.027732 -1982.882632 -1817.328815
120298  gdb_120299                  CCCC1C2CCC12C       3.06646    0.894480    0.808620   0.2494   93.80 -0.2381  0.0874  0.3254  1605.5911  0.228612 -352.341253 -352.331193 -352.330248 -352.376399  38.213 -2331.783911 -2347.690637 -2361.916893 -2164.726582
120299  gdb_120300                  CCCC1C2CCC12O       3.14221    0.893540    0.808970   1.2227   86.06 -0.2414  0.0818  0.3232  1552.5151  0.204935 -388.264285 -388.254470 -388.253526 -388.299272  37.125 -2147.152565 -2161.435298 -2174.476190 -1993.110401
120300  gdb_120301                  CCCC1C2COC12C       3.31430    0.906190    0.833530   1.5535   86.51 -0.2267  0.0811  0.3078  1537.1979  0.204605 -388.260775 -388.250963 -388.250018 -388.295737  36.655 -2144.950009 -2159.234624 -2172.274888 -1990.892157
120301  gdb_120302                  CCCC1C2OCC12C       3.18917    0.899640    0.809300   1.7335   86.64 -0.2278  0.0766  0.3044  1567.1488  0.204632 -388.256709 -388.246848 -388.245904 -388.291854  36.617 -2142.398557 -2156.652424 -2169.693316 -1988.455539
120302  gdb_120303                  CCCC1C2OCC12O       3.23178    0.902320    0.811840   1.1194   79.23 -0.2245  0.0627  0.2872  1513.5151  0.181038 -424.178252 -424.168779 -424.167835 -424.212980  35.375 -1956.832851 -1969.552458 -1981.407358 -1815.743100
120303  gdb_120304                  CCOC1C2CCC12C       3.09876    1.013490    0.913420   0.9146   87.17 -0.2340  0.0882  0.3222  1441.0072  0.204508 -388.263069 -388.253219 -388.252274 -388.298053  36.676 -2146.389514 -2160.650284 -2173.690548 -1992.345468
120304  gdb_120305                  CCOC1C2CCC12O       3.16938    1.010340    0.910830   1.2116   79.47 -0.2357  0.0825  0.3182  1392.5532  0.180825 -424.185813 -424.176217 -424.175273 -424.220549  35.584 -1961.577446 -1974.219870 -1986.074770 -1820.492715
120305  gdb_120306                  CCOC1C2COC12C       2.82617    1.124850    1.018900   1.4575   79.62 -0.2213  0.0747  0.2961  1317.8099  0.180447 -424.179507 -424.169901 -424.168957 -424.214462  35.100 -1957.620375 -1970.256523 -1982.111423 -1816.673068
120306  gdb_120307                  CCOC1C2NCC12O       3.03476    1.183360    1.007750   0.8783   75.73 -0.2097  0.0740  0.2837  1253.4410  0.169408 -440.213326 -440.203824 -440.202880 -440.248262  34.927 -1830.237930 -1842.050159 -1853.312063 -1695.656075
120307  gdb_120308                  CCOC1C2OCC12C       3.24917    1.043240    0.938540   1.4660   79.87 -0.2224  0.0705  0.2928  1376.9685  0.180491 -424.175295 -424.165688 -424.164743 -424.210176  35.050 -1954.977307 -1967.612828 -1979.467100 -1813.983564
120308  gdb_120309                  CCOC1C2OCC12O       3.30086    1.042840    0.937650   1.7300   72.30 -0.2250  0.0664  0.2915  1326.7672  0.156745 -460.096262 -460.086921 -460.085977 -460.130941  33.963 -1769.050155 -1780.074861 -1790.743769 -1641.044594
120309  gdb_120310                  COCC1C2CCC12C       2.67254    1.051330    0.930090   0.7181   87.20 -0.2417  0.0855  0.3272  1425.5515  0.204967 -388.253607 -388.243827 -388.242883 -388.288640  36.340 -2140.452024 -2154.756719 -2167.797611 -1986.438725
120310  gdb_120311                  COCC1C2CCC12O       2.73817    1.058680    0.942600   1.6807   79.57 -0.2444  0.0800  0.3244  1369.3028  0.181278 -424.177365 -424.167830 -424.166886 -424.212303  35.228 -1956.276250 -1968.956952 -1980.811852 -1815.318276
120311  gdb_120312                  COCC1C2COC12C       2.88640    1.029910    0.921400   1.5116   80.16 -0.2309  0.0825  0.3134  1398.3722  0.180783 -424.172878 -424.163294 -424.162350 -424.207808  34.884 -1953.460617 -1966.110571 -1977.965471 -1812.497623
120312  gdb_120313                  COCC1C2OCC12C       3.26792    0.950370    0.846440   1.9258   80.20 -0.2316  0.0761  0.3078  1468.6061  0.180780 -424.168350 -424.158725 -424.157780 -424.203388  34.840 -1950.619257 -1963.243483 -1975.097755 -1809.724033
120313  gdb_120314                  COCC1C2OCC12O       3.32252    0.954880    0.851030   1.3879   72.82 -0.2283  0.0608  0.2891  1413.4038  0.157191 -460.089630 -460.080405 -460.079461 -460.124212  33.593 -1764.888515 -1775.986012 -1786.654920 -1636.822086
120314  gdb_120315                  COCC1N2CCC12C       2.89704    1.008770    0.893830   1.8976   83.39 -0.2240  0.0790  0.3030  1439.1817  0.193133 -404.291679 -404.281954 -404.281010 -404.326854  35.650 -2015.738376 -2029.188403 -2041.636300 -1868.191557
120315  gdb_120316                  OCCC1C2CCC12O       3.19667    0.893400    0.809910   1.1376   78.84 -0.2451  0.0783  0.3235  1482.3745  0.181495 -424.184580 -424.174972 -424.174028 -424.219449  35.855 -1960.803728 -1973.438621 -1985.293521 -1819.802455
120316  gdb_120317                  OCCC1C2OCC12O       3.28523    0.901570    0.812260   1.8280   71.95 -0.2266  0.0605  0.2871  1444.4309  0.157582 -460.098114 -460.088846 -460.087901 -460.132720  34.113 -1770.212302 -1781.282815 -1791.951096 -1642.160933
120317  gdb_120318                  CCCC1C2CCCC12       2.91926    0.937930    0.900200   0.1469   92.19 -0.2551  0.0788  0.3338  1511.0810  0.230938 -352.365473 -352.355962 -352.355018 -352.400491  36.185 -2346.982179 -2363.233407 -2377.460291 -2179.844529
120318  gdb_120319                  CCCC1C2CCOC12       3.17740    0.940630    0.900340   1.3806   85.50 -0.2319  0.0860  0.3179  1469.8891  0.206675 -388.284006 -388.274745 -388.273801 -388.318992  34.618 -2159.527670 -2174.158043 -2187.198935 -2005.484879
120319  gdb_120320                  CCCC1C2COCC12       3.06073    0.974630    0.929800   1.4903   85.43 -0.2429  0.0804  0.3233  1434.0883  0.207103 -388.288234 -388.279116 -388.278172 -388.322631  34.415 -2162.180778 -2176.900885 -2189.941777 -2007.768384
120320  gdb_120321                  CCCC1C2OCOC12       3.25154    0.991220    0.944960   1.0881   78.25 -0.2455  0.0866  0.3322  1380.8977  0.182667 -424.204495 -424.195575 -424.194631 -424.239118  32.954 -1973.300569 -1986.367189 -1998.222089 -1832.144930
120321  gdb_120322                  CCCN1C2COCC12       3.15790    1.009420    0.967600   0.6755   82.53 -0.2204  0.0843  0.3047  1378.4444  0.195065 -404.323252 -404.314266 -404.313322 -404.357535  33.607 -2035.550717 -2049.464474 -2061.912370 -1887.444161
120322  gdb_120323                  CCOC1C2CCCC12       2.87092    1.103100    1.043000   0.9247   85.65 -0.2327  0.0782  0.3109  1331.7724  0.207046 -388.287861 -388.278773 -388.277828 -388.322170  34.456 -2161.946718 -2176.685649 -2189.725913 -2007.479102
120323  gdb_120324                  CCOC1C2CCOC12       3.03350    1.104870    1.048020   2.3477   78.48 -0.2246  0.0734  0.2980  1287.2771  0.182819 -424.201344 -424.192451 -424.191506 -424.235601  32.968 -1971.323289 -1984.406851 -1996.261124 -1829.937981
120324  gdb_120325                  CCOC1C2COCC12       2.98059    1.132220    1.061450   2.0957   78.98 -0.2307  0.0761  0.3068  1276.8260  0.182722 -424.205180 -424.196241 -424.195296 -424.239547  32.887 -1973.730413 -1986.785110 -1998.639383 -1832.414131
120325  gdb_120326                  CCOC1C2OCOC12       3.14601    1.162750    1.094060   1.6547   71.42 -0.2222  0.0732  0.2954  1211.1001  0.158553 -460.118410 -460.109703 -460.108758 -460.152627  31.463 -1782.948224 -1794.370771 -1805.039051 -1654.652754
120326  gdb_120327                  COCC1C2CCCC12       3.21877    0.920970    0.895640   1.0236   85.89 -0.2464  0.0810  0.3274  1470.0367  0.207034 -388.277193 -388.267988 -388.267044 -388.313157  34.328 -2155.252452 -2169.917964 -2182.958856 -2001.823363
120327  gdb_120328                  COCC1C2CCCN12       3.28523    0.950850    0.922000   2.3205   82.33 -0.2215  0.0734  0.2949  1419.3520  0.195230 -404.313807 -404.304745 -404.303801 -404.348736  33.544 -2029.623895 -2043.489961 -2055.937857 -1881.922709
120328  gdb_120329                  COCC1C2CCOC12       3.36650    0.967770    0.929990   1.9915   79.10 -0.2361  0.0838  0.3199  1391.2986  0.182907 -424.195224 -424.186243 -424.185298 -424.229871  32.806 -1967.482933 -1980.511275 -1992.365548 -1826.342354
120329  gdb_120330                  COCC1C2COCC12       3.14294    1.057170    1.001760   1.1090   78.99 -0.2393  0.0820  0.3214  1316.1236  0.183356 -424.200695 -424.191802 -424.190858 -424.235159  32.616 -1970.916035 -1983.999598 -1995.854498 -1829.660622
120330  gdb_120331                  COCC1C2OCOC12       3.52176    0.993850    0.956790   0.7327   71.93 -0.2461  0.0884  0.3345  1325.5203  0.158855 -460.115661 -460.106976 -460.106032 -460.150077  31.179 -1781.223202 -1792.659554 -1803.328462 -1653.052606
120331  gdb_120332                  OCCC1C2CCCC12       2.96441    0.939970    0.903790   1.3342   84.95 -0.2580  0.0776  0.3357  1442.7382  0.207589 -388.285770 -388.276494 -388.275550 -388.320572  34.887 -2160.634596 -2175.255556 -2188.296448 -2006.476343
120332  gdb_120333                  OCCC1C2CCCN12       3.06667    0.946520    0.913200   1.8551   81.41 -0.2180  0.0757  0.2936  1412.9051  0.195670 -404.322862 -404.313637 -404.312693 -404.357984  34.085 -2035.305989 -2049.069771 -2061.517667 -1887.725912
120333  gdb_120334                  OCCC1C2CCOC12       3.19400    0.959670    0.916360   1.2690   78.17 -0.2333  0.0810  0.3143  1386.4350  0.183267 -424.204182 -424.195101 -424.194157 -424.239217  33.354 -1973.104159 -1986.069750 -1997.924650 -1832.207053
120334  gdb_120335                  OCCC1C2COCC12       3.12773    0.970970    0.929510   2.5251   78.23 -0.2441  0.0766  0.3207  1371.2475  0.183729 -424.208068 -424.199188 -424.198243 -424.242223  33.120 -1975.542659 -1988.634379 -2000.488652 -1834.093345
120335  gdb_120336                  OCCC1C2OCOC12       3.29291    1.000840    0.954490   2.0882   70.99 -0.2480  0.0791  0.3271  1307.7458  0.159361 -460.124427 -460.115758 -460.114814 -460.158648  31.658 -1786.723946 -1798.170338 -1808.839246 -1658.430986
120336  gdb_120337                  OCCN1C2CCCC12       3.41129    0.995870    0.968440   3.1996   82.41 -0.2304  0.0755  0.3059  1348.3461  0.196247 -404.327598 -404.318878 -404.317934 -404.361847  33.369 -2038.277871 -2052.358546 -2064.806442 -1890.149979
120337  gdb_120338                  OCCN1C2COCC12       3.56356    1.033320    1.004130   2.5845   75.41 -0.2354  0.0820  0.3174  1271.1402  0.172356 -440.247516 -440.239144 -440.238200 -440.281131  31.655 -1851.692463 -1864.213777 -1875.475681 -1716.281668
120338  gdb_120339                 CCCC1C=CC2CC12       3.85303    0.894060    0.802600   0.2241   91.13 -0.2241  0.0219  0.2460  1539.5510  0.206889 -351.158871 -351.149904 -351.148960 -351.192887  34.759 -2217.680184 -2232.495672 -2245.536564 -2063.284733
120339  gdb_120340                 CCCC1C=CC2NC12       3.84276    0.914760    0.819970   1.4417   87.63 -0.2293  0.0144  0.2437  1498.1114  0.195558 -367.197867 -367.189047 -367.188103 -367.231792  33.905 -2093.546354 -2107.564905 -2120.012801 -1945.471173
120340  gdb_120341                 CCCC1C=CC2OC12       3.89945    0.920090    0.826250   1.7587   83.44 -0.2438  0.0004  0.2442  1472.0557  0.182794 -387.081708 -387.072979 -387.072035 -387.115604  33.156 -2032.926475 -2046.113576 -2057.968476 -1891.570660
120341  gdb_120342                 CCOC1C=CC2CC12       3.83955    0.999200    0.887430   0.7789   84.80 -0.2294  0.0124  0.2418  1397.7509  0.182723 -387.077696 -387.068911 -387.067967 -387.111855  33.233 -2030.408908 -2043.560870 -2055.415770 -1889.218128
120342  gdb_120343                 CCOC1C=CC2NC12       3.96388    0.992530    0.880860   1.8880   81.36 -0.2281  0.0059  0.2340  1387.1848  0.171201 -403.112561 -403.103897 -403.102953 -403.146652  32.448 -1903.682838 -1916.021548 -1927.283452 -1768.826762
120343  gdb_120344                 CCOC1C=CC2OC12       4.04576    0.993290    0.883420   2.6382   77.18 -0.2465 -0.0081  0.2385  1366.9617  0.158433 -422.995331 -422.986756 -422.985812 -423.029396  31.702 -1842.390897 -1853.896902 -1864.565810 -1714.256069
120344  gdb_120345                 COCC1C=CC2CC12       3.98366    0.955550    0.854600   1.0599   84.51 -0.2257  0.0223  0.2480  1424.3234  0.183186 -387.073275 -387.064578 -387.063633 -387.107072  32.921 -2027.634691 -2040.841873 -2052.696146 -1886.216753
120345  gdb_120346                 COCC1C=CC2CN12       4.09318    0.984990    0.874500   1.5076   80.98 -0.2195  0.0124  0.2319  1377.9360  0.171329 -403.109132 -403.100556 -403.099612 -403.142866  32.063 -1901.531110 -1913.925040 -1925.186944 -1766.451013
120346  gdb_120347                 COCC1C=CC2NC12       3.97354    0.978320    0.874130   1.4901   80.95 -0.2312  0.0147  0.2459  1383.7883  0.171795 -403.112331 -403.103759 -403.102815 -403.146082  32.104 -1903.538511 -1915.934952 -1927.196856 -1768.469082
120347  gdb_120348                 COCC1C=CC2OC12       4.03435    0.984520    0.880920   0.9824   76.78 -0.2453  0.0006  0.2459  1358.1401  0.159040 -422.995915 -422.987439 -422.986494 -423.029625  31.350 -1842.757362 -1854.325491 -1864.993771 -1714.399769
120348  gdb_120349                 OCCC1C=CC2CC12       3.93780    0.892390    0.799980   1.2367   83.80 -0.2264  0.0195  0.2459  1472.7289  0.183450 -387.078684 -387.069915 -387.068971 -387.112603  33.495 -2031.028887 -2044.190889 -2056.045789 -1889.687505
120349  gdb_120350                 OCCC1C=CC2CN12       3.88285    0.977860    0.859320   0.5103   80.02 -0.2197  0.0115  0.2312  1369.4533  0.171641 -403.117226 -403.108643 -403.107699 -403.150906  32.586 -1906.610168 -1918.999706 -1930.261610 -1771.496185
120350  gdb_120351                 OCCC1C=CC2NC12       3.94057    0.912710    0.816090   1.9617   80.31 -0.2314  0.0120  0.2434  1432.7105  0.172044 -403.117540 -403.108894 -403.107950 -403.151436  32.668 -1906.807206 -1919.157210 -1930.419114 -1771.828765
120351  gdb_120352                 OCCC1C=CC2OC12       4.00127    0.917770    0.822210   2.9244   76.14 -0.2462 -0.0021  0.2442  1407.1734  0.159253 -423.001192 -422.992633 -422.991689 -423.035067  31.923 -1846.068727 -1857.584772 -1868.253680 -1717.814673
120352  gdb_120353                  CCCC1C=CCC1=O       3.05518    0.949400    0.769530   2.4805   84.96 -0.2380 -0.0156  0.2224  1537.6346  0.181814 -387.130828 -387.121432 -387.120487 -387.166073  34.470 -2063.749717 -2076.518270 -2088.372542 -1923.240411
120353  gdb_120354                  CCCC1C=CNC1=O       3.13558    0.964160    0.781640   3.0913   81.34 -0.2152 -0.0011  0.2141  1493.7402  0.171147 -403.203070 -403.193828 -403.192884 -403.237772  34.025 -1960.478051 -1972.454060 -1983.715964 -1826.005382
120354  gdb_120355                  CCCC1N=CNC1=N       3.14497    0.989530    0.800560   3.2911   82.61 -0.2309 -0.0036  0.2273  1470.5732  0.171961 -399.362410 -399.353172 -399.352227 -399.397083  33.811 -1899.590225 -1911.568117 -1922.829393 -1764.739168
120355  gdb_120356                  CCCC1N=CNC1=O       3.18231    0.985490    0.799920   2.3757   77.35 -0.2453 -0.0160  0.2292  1452.4749  0.160008 -419.266195 -419.257217 -419.256273 -419.300656  32.604 -1851.485385 -1862.737876 -1873.406784 -1723.238860
120356  gdb_120357                  CCCC1N=COC1=O       3.28778    0.978360    0.801830   1.8920   72.87 -0.2725 -0.0276  0.2448  1434.0355  0.147625 -439.141970 -439.133258 -439.132313 -439.176277  31.259 -1785.804018 -1796.334874 -1806.410158 -1664.198421
120357  gdb_120358                  CCCN1C=CCC1=O       3.22596    1.019550    0.827550   3.0958   82.30 -0.2071  0.0010  0.2081  1441.4977  0.170926 -403.203326 -403.194095 -403.193150 -403.238394  33.657 -1960.638693 -1972.621605 -1983.882881 -1826.395692
120358  gdb_120359                  CCCN1C=NCC1=N       3.30936    1.026050    0.839300   1.1689   82.52 -0.2194 -0.0029  0.2165  1421.9846  0.172296 -399.362253 -399.353111 -399.352167 -399.397165  33.154 -1899.491706 -1911.529838 -1922.791742 -1764.790624
120359  gdb_120360                  CCCN1C=NCC1=O       3.27331    1.020880    0.833090   2.7946   77.65 -0.2423 -0.0144  0.2279  1415.1456  0.159861 -419.264282 -419.255225 -419.254281 -419.299634  32.258 -1850.284960 -1861.487878 -1872.156786 -1722.597546
120360  gdb_120361                  CCOC1C=CCC1=O       3.15601    1.039180    0.829630   3.1319   78.82 -0.2379 -0.0238  0.2141  1419.7672  0.157565 -423.043195 -423.033978 -423.033034 -423.078571  32.980 -1872.425988 -1883.529132 -1894.198040 -1745.113824
120361  gdb_120362                  CCOC1C=CNC1=O       3.19506    1.063000    0.844890   3.6146   75.21 -0.2226 -0.0163  0.2062  1374.8694  0.146780 -439.113521 -439.104443 -439.103499 -439.148362  32.585 -1767.952014 -1778.253202 -1788.329114 -1646.681507
120362  gdb_120363                  COCC1C=CCC1=O       3.15257    1.013620    0.808280   1.9386   78.28 -0.2430 -0.0199  0.2232  1431.4973  0.158043 -423.044102 -423.034961 -423.034017 -423.079048  32.683 -1872.995138 -1884.145973 -1894.814881 -1745.413146
120363  gdb_120364                  COCC1C=CNC1=O       3.23371    1.029330    0.822250   2.6990   74.71 -0.2172 -0.0028  0.2144  1388.3766  0.147362 -439.116197 -439.107203 -439.106259 -439.150710  32.231 -1769.631228 -1779.985127 -1790.061039 -1648.154899
120364  gdb_120365                  COCC1N=CNC1=N       3.09794    1.222130    0.916550   4.4933   75.25 -0.2324 -0.0110  0.2215  1251.8019  0.148306 -435.270098 -435.261152 -435.260208 -435.304795  32.068 -1705.330381 -1715.713772 -1725.789685 -1583.609323
120365  gdb_120366                  COCC1N=CNC1=O       3.10287    1.252220    0.935750   3.2721   70.11 -0.2482 -0.0237  0.2245  1216.4289  0.136372 -455.174659 -455.165986 -455.165042 -455.208921  30.858 -1657.712488 -1667.378637 -1676.861553 -1542.456028
120366  gdb_120367                  COCC1N=COC1=O       3.37784    1.113110    0.888460   2.3297   66.12 -0.2655 -0.0293  0.2362  1277.6538  0.123646 -475.050717 -475.042195 -475.041250 -475.085048  29.554 -1592.208706 -1601.081056 -1609.970348 -1483.733108
120367  gdb_120368                  OCCC1C=CCC1=O       3.11578    0.946170    0.767210   3.5146   77.65 -0.2407 -0.0173  0.2234  1472.6288  0.158311 -423.050202 -423.041001 -423.040057 -423.085331  33.224 -1876.822943 -1887.936128 -1898.605036 -1749.355785
120368  gdb_120369                  OCCC1C=CNC1=O       3.19402    0.961640    0.779990   3.9538   74.05 -0.2175 -0.0031  0.2144  1428.2448  0.147647 -439.122365 -439.113317 -439.112373 -439.156937  32.780 -1773.501704 -1783.821717 -1793.897629 -1652.062397
120369  gdb_120370                  OCCC1N=CNC1=N       3.20372    0.979250    0.793790   4.8714   75.10 -0.2348 -0.0081  0.2267  1410.9806  0.148636 -435.282394 -435.273389 -435.272445 -435.316907  32.542 -1713.046232 -1723.392600 -1733.468512 -1591.209712
120370  gdb_120371                  OCCC1N=CNC1=O       3.24266    0.975070    0.792970   3.9223   69.95 -0.2474 -0.0206  0.2268  1393.0216  0.136671 -455.186043 -455.177305 -455.176361 -455.220322  31.329 -1664.856051 -1674.481411 -1683.964327 -1549.610258
120371  gdb_120372                  OCCC1N=COC1=O       3.35194    0.967900    0.794630   2.4305   65.59 -0.2689 -0.0322  0.2367  1374.6686  0.124257 -475.061422 -475.052947 -475.052003 -475.095550  29.989 -1598.926190 -1607.828033 -1616.717953 -1490.323207
120372  gdb_120373                C1C=CN(C1=O)CCO       2.81550    1.254020    0.931440   2.9906   75.02 -0.2045  0.0047  0.2092  1249.9910  0.147704 -439.125187 -439.116355 -439.115411 -439.159479  32.223 -1775.272534 -1785.728089 -1795.804001 -1653.657525
120373  gdb_120374                  OCCN1C=NCC1=N       2.72780    1.302970    0.971060   2.0610   75.29 -0.2171  0.0018  0.2189  1219.9127  0.148958 -435.284117 -435.275307 -435.274363 -435.318692  31.772 -1714.127430 -1724.596162 -1734.672074 -1592.329815
120374  gdb_120375              C1C(=O)N(C=N1)CCO       2.80556    1.282700    0.950650   3.2846   70.45 -0.2402 -0.0100  0.2302  1214.2950  0.136684 -455.186391 -455.177786 -455.176842 -455.220530  30.812 -1665.074424 -1674.783243 -1684.266159 -1549.740780
120375  gdb_120376                   CC1CC=CC1CCO       2.59714    0.998500    0.800670   1.2118   87.23 -0.2365  0.0250  0.2616  1509.8386  0.206010 -388.299730 -388.289947 -388.289003 -388.334698  36.674 -2169.394622 -2183.697435 -2196.738327 -2015.340535
120376  gdb_120377                   CC1OC=NC1CCO       3.06917    0.961210    0.790860   1.9621   75.34 -0.2465  0.0200  0.2666  1454.3567  0.171045 -440.297848 -440.288363 -440.287418 -440.333773  34.002 -1883.276246 -1895.099143 -1906.360419 -1749.314997
120377  gdb_120378                   CCCC1C=CCC1C       2.56125    0.997100    0.800850   0.1152   94.44 -0.2339  0.0271  0.2610  1576.3417  0.229468 -352.379696 -352.369714 -352.368770 -352.414808  37.916 -2355.907239 -2371.862911 -2386.089795 -2188.828576
120378  gdb_120379                   CCCC1C=CCC1O       3.25122    0.902620    0.774260   1.3933   87.70 -0.2442  0.0188  0.2630  1575.5237  0.205750 -388.307080 -388.297371 -388.296427 -388.342007  36.651 -2174.006813 -2188.356061 -2201.396953 -2019.926998
120379  gdb_120380                   CCCC1N=COC1C       3.00976    0.972300    0.797870   1.6133   82.87 -0.2432  0.0248  0.2680  1513.6781  0.194345 -404.377423 -404.367706 -404.366762 -404.413504  35.269 -2069.543507 -2082.998555 -2095.446451 -1922.565212
120380  gdb_120381                   CCOC1C=CCC1C       2.59577    1.120640    0.883480   0.7800   88.29 -0.2416  0.0168  0.2584  1435.7884  0.205095 -388.302364 -388.292460 -388.291516 -388.337864  36.494 -2171.047481 -2185.274365 -2198.315257 -2017.327228
120381  gdb_120382                   CCOC1C=CCC1O       3.45038    1.036810    0.884610   1.7721   80.99 -0.2482  0.0151  0.2633  1388.3877  0.182136 -424.230233 -424.220886 -424.219941 -424.265028  34.761 -1989.451396 -2002.250070 -2014.104342 -1848.403688
120382  gdb_120383                   COCC1C=CCC1C       2.65353    1.061450    0.840390   1.0602   87.80 -0.2344  0.0288  0.2632  1473.9789  0.205586 -388.293676 -388.283902 -388.282958 -388.328718  36.172 -2165.595682 -2179.904143 -2192.945035 -2011.588031
120383  gdb_120384                   COCC1C=CCC1O       3.31456    0.968480    0.821290   0.7008   81.12 -0.2448  0.0189  0.2638  1460.4263  0.182080 -424.221382 -424.211954 -424.211010 -424.256057  34.801 -1983.897314 -1996.645159 -2008.500059 -1842.774305
120384  gdb_120385                   COCC1N=COC1C       3.07642    1.121910    0.921620   1.1652   75.46 -0.2390  0.0222  0.2612  1311.0176  0.170968 -440.288594 -440.279287 -440.278343 -440.323631  33.393 -1877.469277 -1889.403871 -1900.665775 -1742.950801
120385  gdb_120386                   OCCC1C=CCC1O       3.30810    0.900320    0.772170   2.6207   80.40 -0.2466  0.0167  0.2633  1508.6066  0.182298 -424.226859 -424.217363 -424.216418 -424.261629  35.382 -1987.334181 -2000.039355 -2011.893628 -1846.270785
120386  gdb_120387                 CC1C(CCO)CC1=O       2.86557    0.866210    0.762980   3.4601   79.46 -0.2369 -0.0159  0.2210  1552.0144  0.180298 -424.233038 -424.222887 -424.221943 -424.268873  36.516 -1991.211559 -2003.505715 -2015.360615 -1850.816460
120387  gdb_120388                 CC1C(CCO)NC1=O       3.24743    0.843310    0.728590   4.0045   76.64 -0.2432  0.0365  0.2797  1564.1692  0.169740 -440.305709 -440.295640 -440.294696 -440.341421  35.814 -1888.209094 -1899.665526 -1910.927430 -1754.114186
120388  gdb_120389                 CC1C(CCO)OC1=N       3.09939    0.877610    0.756610   1.3486   76.93 -0.2610  0.0269  0.2879  1534.6540  0.169916 -440.285375 -440.275537 -440.274593 -440.320831  35.281 -1875.449326 -1887.050712 -1898.312616 -1741.193775
120389  gdb_120390                 CC1C(CCO)OC1=O       3.10018    0.878460    0.756880   2.9413   71.88 -0.2715  0.0092  0.2807  1512.5652  0.157953 -460.190008 -460.180338 -460.179394 -460.225330  34.242 -1827.876614 -1838.694869 -1849.363777 -1700.274541
120390  gdb_120391                 CC1N(CCO)CC1=O       3.00706    0.998360    0.793570   3.7265   77.44 -0.2254 -0.0158  0.2097  1447.0325  0.168342 -440.271935 -440.261990 -440.261046 -440.307291  35.612 -1867.015605 -1878.549848 -1889.811752 -1732.697304
120391  gdb_120392                 CCCC1CC(=O)C1C       2.79291    0.871350    0.768950   2.8520   86.60 -0.2353 -0.0141  0.2212  1614.2468  0.203867 -388.313174 -388.302850 -388.301906 -388.349063  37.734 -2177.830853 -2191.794183 -2204.835075 -2024.354702
120392  gdb_120393                 CCCC1CC(=O)C1O       2.73474    0.905660    0.822320   2.2453   79.27 -0.2492 -0.0263  0.2229  1518.2977  0.180355 -424.236681 -424.226581 -424.225637 -424.272307  36.456 -1993.497574 -2005.823733 -2017.678633 -1852.971326
120393  gdb_120394                 CCCC1CC(=O)N1C       3.34710    0.862190    0.738590   3.8789   84.78 -0.2380  0.0398  0.2778  1605.5055  0.193248 -404.384482 -404.374234 -404.373289 -404.420341  36.544 -2073.973093 -2087.094934 -2099.542203 -1926.855491
120394  gdb_120395                 CCCC1NC(=O)C1C       3.17393    0.847260    0.732080   3.8260   83.84 -0.2410  0.0386  0.2795  1630.4064  0.193206 -404.386324 -404.376043 -404.375099 -404.422197  37.078 -2075.128965 -2088.230098 -2100.677994 -1928.020147
120395  gdb_120396                 CCCC1NC(=O)C1O       3.13815    0.877120    0.770790   2.8411   76.60 -0.2489  0.0216  0.2706  1542.9912  0.169542 -440.308212 -440.298118 -440.297174 -440.344042  35.837 -1889.779749 -1901.220493 -1912.482397 -1755.758887
120396  gdb_120397                 CCCC1OC(=N)C1C       3.03435    0.888870    0.765240   2.7694   84.45 -0.2571  0.0315  0.2886  1592.9605  0.193244 -404.365658 -404.355568 -404.354624 -404.401329  36.556 -2062.160864 -2075.381851 -2087.829747 -1914.925290
120397  gdb_120398                 CCCC1OC(=N)C1N       2.98243    0.902440    0.779060   1.6372   80.89 -0.2463  0.0222  0.2685  1555.1441  0.182550 -420.409147 -420.399168 -420.398224 -420.444732  36.101 -1940.846431 -1953.247892 -1965.102792 -1799.934265
120398  gdb_120399                 CCCC1OC(=N)C1O       3.06239    0.910580    0.795770   1.4563   77.28 -0.2686  0.0141  0.2828  1516.3024  0.169498 -440.287758 -440.277802 -440.276858 -440.323488  35.387 -1876.944680 -1888.472020 -1899.733924 -1742.861067
120399  gdb_120400                 CCCC1OC(=O)C1C       3.03759    0.889430    0.765160   4.1232   79.34 -0.2672  0.0139  0.2812  1571.2311  0.181273 -424.270383 -424.260458 -424.259513 -424.305942  35.516 -2014.645882 -2027.081856 -2038.936128 -1874.077591
120400  gdb_120401                 CCCC1OC(=O)C1N       2.98630    0.902320    0.777140   3.1091   75.84 -0.2447  0.0049  0.2497  1535.4634  0.170506 -440.313162 -440.303338 -440.302394 -440.348641  35.119 -1892.885919 -1904.496090 -1915.757994 -1758.644801
120401  gdb_120402                 CCCC1OC(=O)C1O       3.07233    0.911100    0.790760   2.8467   72.38 -0.2652 -0.0022  0.2630  1499.1360  0.157445 -460.190260 -460.180455 -460.179511 -460.225885  34.380 -1828.034746 -1838.768287 -1849.437195 -1700.622809
120402  gdb_120403                 CCCN1CC(=O)C1C       3.46818    0.818940    0.701470   2.6523   84.73 -0.2281 -0.0206  0.2075  1671.0839  0.191640 -404.351003 -404.340723 -404.339779 -404.386859  36.947 -2052.964719 -2066.066480 -2078.514376 -1905.845234
120403  gdb_120404                 CCOC1CC(=O)C1C       2.80692    0.973730    0.855000   3.2811   80.50 -0.2373 -0.0160  0.2213  1464.1791  0.179508 -424.234438 -424.224264 -424.223320 -424.270469  36.312 -1992.090071 -2004.369795 -2016.224695 -1851.817965
120404  gdb_120405                 CCOC1CC(=O)C1O       2.67345    1.024280    0.916410   4.2006   73.12 -0.2318 -0.0240  0.2078  1373.8974  0.156533 -460.156573 -460.146938 -460.145994 -460.191782  34.721 -1806.895850 -1817.736068 -1828.404976 -1679.222869
120405  gdb_120406                 CN1C(CCO)CC1=O       3.42424    0.857190    0.733930   4.2081   77.59 -0.2407  0.0377  0.2784  1541.4925  0.169708 -440.304008 -440.293942 -440.292998 -440.339786  35.307 -1887.141701 -1898.600016 -1909.861920 -1753.088209
120406  gdb_120407                 COCC1CC(=O)C1C       2.83632    0.935940    0.816330   2.7404   80.17 -0.2371 -0.0156  0.2215  1497.0280  0.180057 -424.226428 -424.216342 -424.215398 -424.262165  35.962 -1987.063724 -1999.398669 -2011.253569 -1846.607130
120407  gdb_120408                 COCC1CC(=O)C1O       2.81752    0.973270    0.872940   1.5586   72.81 -0.2514 -0.0292  0.2222  1402.7759  0.156578 -460.149771 -460.139937 -460.138993 -460.185230  34.640 -1802.627534 -1813.342878 -1824.011786 -1675.111430
120408  gdb_120409                 COCC1CC(=O)N1C       3.37848    0.947270    0.800850   4.0852   78.38 -0.2381  0.0402  0.2783  1464.1123  0.169380 -440.298977 -440.288889 -440.287945 -440.334879  34.812 -1883.984703 -1895.429213 -1906.691117 -1750.009022
120409  gdb_120410                 COCC1NC(=N)C1O       3.04740    0.969710    0.853990   2.5354   74.54 -0.2395  0.0251  0.2646  1413.9834  0.158300 -456.316740 -456.307006 -456.306062 -456.352051  34.678 -1746.526974 -1757.304442 -1767.973350 -1618.557809
120410  gdb_120411                 COCC1NC(=O)C1C       3.19501    0.908450    0.778000   3.9742   77.23 -0.2438  0.0378  0.2816  1512.3573  0.169455 -440.299148 -440.289113 -440.288169 -440.334994  35.272 -1884.092007 -1895.569775 -1906.831679 -1750.081185
120411  gdb_120412                 COCC1NC(=O)C1O       3.17177    0.945780    0.822870   2.6567   69.86 -0.2512  0.0181  0.2693  1422.3532  0.145995 -476.221238 -476.211500 -476.210556 -476.256747  33.887 -1698.869548 -1708.755953 -1718.831865 -1577.762194
120412  gdb_120413                 COCC1OC(=N)C1C       3.22217    0.918270    0.785190   3.0960   77.88 -0.2586  0.0289  0.2874  1510.3695  0.169373 -440.275430 -440.265606 -440.264661 -440.310915  34.764 -1869.208749 -1880.818921 -1892.080197 -1734.971396
120413  gdb_120414                 COCC1OC(=N)C1N       3.17796    0.931300    0.798240   2.0891   74.35 -0.2504  0.0187  0.2691  1474.7031  0.158588 -456.319099 -456.309302 -456.308358 -456.354684  34.373 -1748.007268 -1758.745202 -1769.414110 -1620.210040
120414  gdb_120415                 COCC1OC(=N)C1O       3.28489    0.938780    0.813870   1.5041   70.68 -0.2625  0.0112  0.2737  1437.6474  0.145663 -476.197649 -476.187972 -476.187028 -476.233181  33.581 -1684.067239 -1693.991921 -1704.067833 -1562.974317
120415  gdb_120416                 COCC1OC(=O)C1C       3.22473    0.919210    0.785520   4.5755   72.81 -0.2683  0.0112  0.2795  1487.9696  0.157371 -460.179888 -460.170216 -460.169272 -460.215281  33.737 -1821.526223 -1832.343223 -1843.012131 -1693.968703
120416  gdb_120417                 COCC1OC(=O)C1N       3.18405    0.930680    0.795850   3.6976   69.32 -0.2497  0.0014  0.2511  1455.2620  0.146566 -476.222755 -476.213134 -476.212189 -476.258178  33.376 -1699.821480 -1709.781302 -1719.856587 -1578.660159
120417  gdb_120418                 COCC1OC(=O)C1O       3.29255    0.938730    0.809030   3.2462   65.80 -0.2655 -0.0055  0.2600  1420.3048  0.133577 -496.099897 -496.090350 -496.089406 -496.135371  32.593 -1634.997917 -1644.115623 -1653.598539 -1520.606164
120418  gdb_120419                 NC1C(CCO)OC1=N       3.04704    0.890830    0.770080   0.6101   73.42 -0.2505  0.0175  0.2679  1497.5181  0.159116 -456.328848 -456.319076 -456.318132 -456.364318  34.879 -1754.124853 -1764.878475 -1775.547383 -1626.255462
120419  gdb_120420                 NC1C(CCO)OC1=O       3.04948    0.890690    0.768210   2.1879   68.42 -0.2494  0.0001  0.2495  1477.8470  0.147090 -476.232767 -476.223161 -476.222216 -476.268102  33.891 -1706.104100 -1716.073335 -1726.148620 -1584.887559
120420  gdb_120421                 OCCC1CC(=O)C1O       2.78057    0.902850    0.818100   3.3814   72.22 -0.2498 -0.0277  0.2221  1456.1977  0.156865 -460.156292 -460.146378 -460.145433 -460.191831  35.211 -1806.719520 -1817.384663 -1828.052944 -1679.253617
120421  gdb_120422                 OCCC1NC(=O)C1O       3.20877    0.872840    0.766900   3.5632   69.44 -0.2519  0.0191  0.2710  1478.9510  0.146011 -476.227292 -476.217383 -476.216439 -476.263009  34.599 -1702.668488 -1712.447588 -1722.523500 -1581.691655
120422  gdb_120423                 OCCC1OC(=N)C1O       3.14344    0.898780    0.785660   0.2561   69.83 -0.2668  0.0096  0.2764  1459.1557  0.146189 -476.207320 -476.197648 -476.196704 -476.242771  34.082 -1690.135878 -1700.063698 -1710.139610 -1568.992128
120423  gdb_120424                 OCCC1OC(=O)C1O       3.14525    0.899650    0.781180   2.0226   64.98 -0.2691 -0.0068  0.2623  1441.6092  0.134108 -496.109795 -496.100252 -496.099307 -496.145192  33.096 -1641.209001 -1650.329217 -1659.811506 -1526.768930
120424  gdb_120425                CCCC1CC(=O)C=C1       4.77595    0.740350    0.684660   3.7846   86.44 -0.2345 -0.0429  0.1916  1689.9432  0.182489 -387.137146 -387.127841 -387.126897 -387.172284  34.198 -2067.714319 -2080.539975 -2092.394875 -1927.137870
120425  gdb_120426                CCCC1NC(=O)C=C1       3.83442    0.838370    0.731280   4.3870   82.78 -0.2408 -0.0257  0.2151  1583.5919  0.171482 -403.206121 -403.196975 -403.196031 -403.240666  33.764 -1962.392580 -1974.428831 -1985.690735 -1827.821393
120426  gdb_120427                CCCC1OC(=O)C=C1       3.67870    0.889190    0.766980   4.6433   78.86 -0.2670 -0.0427  0.2243  1514.8912  0.159213 -423.086269 -423.077478 -423.076533 -423.120501  32.225 -1899.455310 -1910.825773 -1921.494054 -1771.425277
120427  gdb_120428                CCOC1CC(=O)C=C1       5.05990    0.790800    0.723520   3.9827   80.21 -0.2392 -0.0491  0.1901  1577.4215  0.158271 -423.055248 -423.046174 -423.045230 -423.090222  32.725 -1879.989354 -1891.182232 -1901.851140 -1752.424932
120428  gdb_120429                CCOC1OC(=N)C=C1       3.93434    0.940240    0.818450   3.0202   77.87 -0.2570 -0.0369  0.2201  1430.9202  0.147416 -439.107455 -439.098769 -439.097824 -439.141732  31.604 -1764.145545 -1774.692716 -1784.768000 -1642.521123
120429  gdb_120430                CCOC1OC(=O)C=C1       3.98300    0.938330    0.817140   4.0459   71.93 -0.2713 -0.0518  0.2195  1410.4939  0.135249 -459.008047 -458.999512 -458.998567 -459.042228  30.642 -1714.037068 -1723.790441 -1733.272729 -1599.089970
120430  gdb_120431        C[NH2+]C[C-]1OC(=O)C=C1       2.42440    0.844790    0.647220   2.9609   82.11 -0.2330 -0.0746  0.1584  1732.1715  0.144738 -439.115341 -439.104766 -439.103822 -439.153976  35.335 -1769.094081 -1778.455887 -1788.531799 -1650.204343
120431  gdb_120432                COCC1CC(=O)C=C1       4.99685    0.788210    0.725510   3.7051   79.78 -0.2367 -0.0432  0.1935  1563.9716  0.158729 -423.051804 -423.042773 -423.041828 -423.086639  32.397 -1877.828213 -1889.048074 -1899.716354 -1750.176567
120432  gdb_120433                COCC1NC(=O)C=C1       3.70225    0.929840    0.793460   4.7993   75.87 -0.2411 -0.0281  0.2130  1440.5104  0.147758 -439.119908 -439.111047 -439.110103 -439.154320  31.908 -1771.959914 -1782.397271 -1792.473183 -1650.420206
120433  gdb_120434                COCC1OC(=N)C=C1       3.18476    1.130480    0.880440   2.2241   77.15 -0.2430 -0.0348  0.2082  1303.8677  0.147633 -439.094237 -439.085546 -439.084601 -439.128496  31.476 -1755.851131 -1766.395164 -1776.470449 -1634.215414
120434  gdb_120435        [NH3+]CC[C-]1OC(=O)C=C1       3.48989    0.856390    0.715330   5.0277   82.18 -0.1663 -0.0032  0.1631  1544.7593  0.146669 -439.098073 -439.088520 -439.087576 -439.133099  34.706 -1758.258255 -1768.261376 -1778.337288 -1637.103838
120435  gdb_120436                OCCC1CC(=O)C=C1       4.93141    0.736040    0.679650   4.4017   79.08 -0.2364 -0.0450  0.1913  1623.1328  0.159011 -423.056473 -423.047366 -423.046422 -423.091506  32.944 -1880.758052 -1891.930222 -1902.599130 -1753.230653
120436  gdb_120437                OCCC1NC(=O)C=C1       3.97552    0.830430    0.725530   4.0547   75.38 -0.2432 -0.0279  0.2153  1520.1462  0.147939 -439.125272 -439.116311 -439.115367 -439.159729  32.532 -1775.325872 -1785.700479 -1795.776391 -1653.814402
120437  gdb_120438                OCCC1OC(=N)C=C1       3.72778    0.883110    0.761280   3.7438   77.38 -0.2462 -0.0356  0.2105  1475.5578  0.147973 -439.100490 -439.091762 -439.090818 -439.134673  31.981 -1759.774944 -1770.295760 -1780.371672 -1638.091537
120438  gdb_120439                CC1(CC(C1)CCO)C       4.01120    0.675580    0.665360   1.3823   89.79 -0.2612  0.0809  0.3421  1839.3498  0.227282 -389.487924 -389.477166 -389.476222 -389.523852  40.279 -2287.145431 -2302.613528 -2316.840412 -2120.322791
120439  gdb_120440                CC1(C)CC(CCO)O1       3.78053    0.755190    0.738970   0.9918   82.62 -0.2413  0.0802  0.3215  1673.2366  0.203255 -425.420752 -425.410176 -425.409232 -425.456771  38.829 -2108.661163 -2122.465734 -2135.506626 -1955.010565
120440  gdb_120441                CC1(O)CC(CCO)C1       3.76537    0.730660    0.707560   0.1419   82.32 -0.2521  0.0736  0.3256  1692.5357  0.203606 -425.414564 -425.404062 -425.403117 -425.450328  39.159 -2104.778138 -2118.629144 -2131.669408 -1950.967524
120441  gdb_120442                CC1(CN(C1)CCO)O       3.43190    0.851490    0.814790   2.6407   79.83 -0.2178  0.0676  0.2854  1522.2402  0.192227 -441.452883 -441.442657 -441.441712 -441.488621  37.947 -1980.219484 -1993.354502 -2005.801771 -1832.769929
120442  gdb_120443                CCCC1CC(C1)(C)C       3.91369    0.680620    0.670360   0.0908   97.14 -0.2741  0.0823  0.3565  1909.5571  0.250654 -353.568001 -353.557033 -353.556089 -353.604089  41.554 -2473.727702 -2490.841755 -2506.254631 -2293.890525
120443  gdb_120444                CCCC1CC(C)(C)O1       3.68508    0.760570    0.742790   1.4151   90.00 -0.2381  0.0837  0.3218  1741.0482  0.226649 -389.500893 -389.490102 -389.489157 -389.537122  40.086 -2295.283595 -2310.730984 -2324.957241 -2128.649835
120444  gdb_120445                CCCC1CC(C)(O)C1       4.08632    0.676880    0.669690   1.3554   90.07 -0.2507  0.0746  0.3253  1860.2242  0.227044 -389.496691 -389.485986 -389.485042 -389.532538  40.430 -2292.646802 -2308.148157 -2322.375041 -2125.773334
120445  gdb_120446                CCOC1CC(C1)(C)C       4.08990    0.731960    0.715120   0.9378   90.76 -0.2411  0.0828  0.3238  1775.5885  0.226630 -389.489384 -389.478674 -389.477730 -389.525299  40.030 -2288.061594 -2303.559811 -2317.786695 -2121.230796
120446  gdb_120447                CCOC1CC(C)(O)C1       4.25917    0.730040    0.716860   1.5604   83.67 -0.2435  0.0733  0.3168  1723.2660  0.203006 -425.417421 -425.406998 -425.406053 -425.453022  38.881 -2106.570931 -2120.471510 -2133.511775 -1952.658033
120447  gdb_120448                CC1(CC(C1)COC)C       4.01363    0.714750    0.704260   0.8933   90.74 -0.2499  0.0818  0.3316  1792.3656  0.226805 -389.481288 -389.470533 -389.469589 -389.517406  39.784 -2282.981281 -2298.451260 -2312.678144 -2116.277868
120448  gdb_120449                COCC1CC(C)(C)O1       4.13691    0.765920    0.743300   1.1776   83.18 -0.2424  0.0792  0.3216  1677.5281  0.202793 -425.411937 -425.401310 -425.400365 -425.448290  38.356 -2103.129671 -2116.902239 -2129.942504 -1949.688661
120449  gdb_120450                COCC1CC(C)(O)C1       4.19078    0.711370    0.704110   1.5479   83.70 -0.2502  0.0739  0.3240  1742.7220  0.203282 -425.409914 -425.399447 -425.398503 -425.445694  38.621 -2101.860221 -2115.733190 -2128.774082 -1948.059647
120450  gdb_120451                 CC1CC(CCO)C1=O       3.54585    0.821680    0.729730   1.9810   79.84 -0.2359 -0.0179  0.2180  1608.4501  0.180497 -424.236478 -424.226235 -424.225291 -424.272477  36.473 -1993.370190 -2005.606615 -2017.461515 -1853.078003
120451  gdb_120452                 CC1CN(CCO)C1=O       2.44337    1.223720    1.158470   3.3568   76.46 -0.2415  0.0261  0.2676  1216.8901  0.170620 -440.307716 -440.298041 -440.297096 -440.343447  34.578 -1889.468505 -1901.172175 -1912.433451 -1755.385519
120452  gdb_120453                 CC1NC(CCO)C1=O       3.13263    0.817110    0.724380   2.8032   76.90 -0.2416 -0.0262  0.2154  1608.4464  0.169151 -440.276853 -440.266812 -440.265868 -440.312735  35.744 -1870.101694 -1881.575696 -1892.837600 -1736.113463
120453  gdb_120454                 CC1OC(CCO)C1=O       2.93495    0.874980    0.771530   2.2665   73.25 -0.2524 -0.0306  0.2219  1524.9505  0.156351 -460.158571 -460.148586 -460.147642 -460.194515  34.889 -1808.149613 -1818.770203 -1829.439111 -1680.937851
120454  gdb_120455                 CCCC1CC(C)C1=O       3.47941    0.823990    0.732200   2.4892   87.20 -0.2327 -0.0150  0.2177  1676.4870  0.203920 -388.316385 -388.305936 -388.304992 -388.352567  37.718 -2179.845784 -2193.730676 -2206.771568 -2026.553493
120455  gdb_120456                 CCCC1CC(O)C1=O       3.82443    0.813320    0.721390   2.1953   79.85 -0.2465 -0.0263  0.2202  1625.5278  0.180444 -424.237874 -424.227686 -424.226742 -424.273672  36.471 -1994.246192 -2006.517131 -2018.372031 -1853.827876
120456  gdb_120457                 CCCC1CN(C)C1=O       3.51188    0.849290    0.744940   3.3411   85.34 -0.2403  0.0378  0.2781  1630.0208  0.193447 -404.383842 -404.373502 -404.372558 -404.419894  36.392 -2073.571488 -2086.635597 -2099.083493 -1926.574994
120457  gdb_120458                 CCCC1NC(C)C1=O       3.06581    0.827440    0.732580   2.5594   84.35 -0.2391 -0.0216  0.2174  1669.1718  0.192428 -404.356899 -404.346579 -404.345635 -404.393077  37.057 -2056.664513 -2069.741173 -2082.189069 -1909.747085
120458  gdb_120459                 CCCC1OC(C)C1=O       2.88142    0.877940    0.774190   1.1635   80.54 -0.2490 -0.0286  0.2205  1590.9359  0.179853 -424.239022 -424.228843 -424.227899 -424.275091  36.125 -1994.966573 -2007.243159 -2019.098059 -1854.718311
120459  gdb_120460                 CCCN1CC(C)C1=O       3.16930    0.848640    0.757990   3.5389   85.24 -0.2372  0.0395  0.2767  1634.0648  0.193426 -404.385591 -404.375284 -404.374340 -404.421959  36.436 -2074.669001 -2087.753818 -2100.201714 -1927.870800
120460  gdb_120461                 CCCN1CC(O)C1=O       3.22252    0.855740    0.764990   2.6638   77.91 -0.2418  0.0251  0.2670  1569.9714  0.169765 -440.305523 -440.295392 -440.294447 -440.341947  35.245 -1888.092377 -1899.509904 -1910.771180 -1754.444255
120461  gdb_120462                 CCOC1CC(C)C1=O       3.57808    0.877480    0.776970   2.0793   80.91 -0.2224 -0.0222  0.2002  1568.6585  0.179804 -424.232747 -424.222518 -424.221574 -424.268822  36.232 -1991.028954 -2003.274164 -2015.129064 -1850.784457
120462  gdb_120463                 CCOC1CC(O)C1=O       3.87504    0.873410    0.774220   2.1011   73.61 -0.2348 -0.0337  0.2011  1507.8174  0.156314 -460.153391 -460.143459 -460.142515 -460.189030  34.961 -1804.899117 -1815.552964 -1826.221872 -1677.495964
120463  gdb_120464                 CCOC1CN(C)C1=O       3.59571    0.905320    0.789530   2.6377   79.02 -0.2294  0.0275  0.2569  1525.1959  0.169363 -440.299512 -440.289407 -440.288462 -440.335512  34.878 -1884.320421 -1895.754262 -1907.015539 -1750.406235
120464  gdb_120465                 CN1CC(CCO)C1=O       3.60716    0.839180    0.736800   3.8165   77.78 -0.2450  0.0331  0.2781  1570.1307  0.170162 -440.304084 -440.293992 -440.293048 -440.339919  35.124 -1887.189392 -1898.631391 -1909.893295 -1753.171667
120465  gdb_120466                 COCC1CC(C)C1=O       3.43229    0.823510    0.726210   1.8890   80.85 -0.2382 -0.0179  0.2203  1636.4186  0.180085 -424.228145 -424.217911 -424.216967 -424.264410  35.921 -1988.141157 -2000.383230 -2012.238130 -1848.015888
120466  gdb_120467                 COCC1CC(O)C1=O       3.78475    0.812880    0.719480   1.9743   73.52 -0.2511 -0.0290  0.2222  1582.6774  0.156472 -460.149391 -460.139341 -460.138397 -460.185440  34.753 -1802.389081 -1812.968882 -1823.637790 -1675.243207
120467  gdb_120468                 COCC1CN(C)C1=O       3.57284    0.880350    0.764850   2.8045   78.56 -0.2417  0.0351  0.2768  1537.2619  0.169688 -440.293945 -440.283794 -440.282850 -440.330272  34.629 -1880.827078 -1892.232054 -1903.493958 -1747.118088
120468  gdb_120469                 COCC1NC(C)C1=O       3.30646    0.848600    0.745670   1.7175   77.87 -0.2414 -0.0256  0.2159  1592.5355  0.168647 -440.268338 -440.258293 -440.257348 -440.304256  35.260 -1864.758455 -1876.229947 -1887.491224 -1730.792814
120469  gdb_120470                 COCC1OC(C)C1=O       3.08608    0.894410    0.786550   1.0661   74.08 -0.2561 -0.0341  0.2220  1522.6393  0.155926 -460.148530 -460.138609 -460.137665 -460.184407  34.362 -1801.848795 -1812.509546 -1823.178454 -1674.594990
120470  gdb_120471                 OCCC1CC(O)C1=O       3.91876    0.804570    0.714950   1.3172   72.36 -0.2520 -0.0312  0.2207  1562.7157  0.157146 -460.158045 -460.148107 -460.147163 -460.193630  35.187 -1807.819544 -1818.469626 -1829.138534 -1680.382506
120471  gdb_120472                 OCCN1CC(O)C1=N       2.53990    1.127630    0.938780   0.7439   75.03 -0.2127  0.0357  0.2484  1311.7970  0.158190 -456.319486 -456.309410 -456.308465 -456.356332  35.099 -1748.250114 -1758.812973 -1769.481254 -1621.244175
120472  gdb_120473                 OCCN1CC(O)C1=O       2.70275    1.079640    0.880670   2.6253   70.51 -0.2393  0.0263  0.2656  1336.1014  0.146488 -476.226606 -476.216855 -476.215910 -476.262406  33.848 -1702.238017 -1712.116263 -1722.191548 -1581.313267
120473  gdb_120474                  CC1C(O)CC1CCO       3.51772    0.766420    0.693290   2.6031   82.18 -0.2521  0.0725  0.3245  1681.0253  0.204305 -425.409386 -425.398811 -425.397866 -425.445241  38.752 -2101.528896 -2115.334094 -2128.374359 -1947.775386
120474  gdb_120475                  CC1C(O)CN1CCO       3.32395    0.931140    0.845030   2.7412   79.12 -0.2220  0.0616  0.2836  1443.5747  0.193346 -441.450426 -441.440430 -441.439486 -441.485514  37.100 -1978.677694 -1991.957039 -2004.404936 -1830.820258
120475  gdb_120476                  CC1CC(CCO)C1C       3.39764    0.765350    0.690470   1.3500   89.36 -0.2607  0.0795  0.3402  1745.5271  0.227954 -389.483791 -389.473064 -389.472120 -389.519666  39.877 -2284.551936 -2300.039486 -2314.266370 -2117.696038
120476  gdb_120477                  CC1CC(CCO)C1O       2.59451    0.882110    0.822780   2.2845   81.56 -0.2506  0.0654  0.3160  1546.0130  0.204500 -425.409669 -425.399161 -425.398216 -425.445454  38.607 -2101.706481 -2115.553722 -2128.593987 -1947.909045
120477  gdb_120478                  CC1OC(CCO)C1C       2.93221    0.857960    0.770450   1.0244   82.33 -0.2405  0.0823  0.3228  1599.9797  0.203942 -425.413032 -425.402387 -425.401443 -425.449700  38.329 -2103.816794 -2117.578066 -2130.618958 -1950.573448
120478  gdb_120479                  CC1OC(CCO)C1O       2.81510    0.893000    0.814410   1.0381   75.09 -0.2508  0.0548  0.3056  1509.2777  0.180432 -461.339097 -461.328716 -461.327772 -461.375479  37.055 -1921.088683 -1933.237885 -1945.092785 -1780.780808
120479  gdb_120480                  CCCC1CC(C)C1C       3.32784    0.768520    0.693630   0.1395   96.64 -0.2729  0.0805  0.3534  1815.1410  0.251377 -353.563679 -353.552753 -353.551809 -353.599669  41.137 -2471.015608 -2488.156016 -2503.568892 -2291.116935
120480  gdb_120481                  CCCC1CC(C)C1O       2.56032    0.881810    0.822020   1.4159   88.72 -0.2482  0.0644  0.3126  1613.7913  0.227894 -389.489542 -389.478807 -389.477863 -389.525493  39.900 -2288.160740 -2303.643270 -2317.870154 -2121.352533
120481  gdb_120482                  CCCC1CC(O)C1C       3.43868    0.770170    0.697150   1.3217   89.43 -0.2503  0.0742  0.3244  1749.7522  0.227734 -389.489405 -389.478627 -389.477683 -389.525389  40.013 -2288.074772 -2303.530318 -2317.757202 -2121.287272
120482  gdb_120483                  CCCC1CC(O)C1O       3.56761    0.784240    0.717390   1.1311   82.25 -0.2466  0.0570  0.3036  1679.5635  0.204638 -425.418473 -425.408094 -425.407150 -425.454294  38.288 -2107.231070 -2121.159260 -2134.200152 -1953.456225
120483  gdb_120484                  CCCC1OC(C)C1C       2.87542    0.860630    0.774020   1.5352   89.65 -0.2374  0.0829  0.3203  1666.1511  0.227371 -389.493018 -389.482179 -389.481235 -389.529753  39.580 -2290.341962 -2305.759230 -2319.986114 -2124.025721
120484  gdb_120485                  CCCC1OC(C)C1O       2.80554    0.887720    0.809040   0.3434   82.41 -0.2476  0.0547  0.3023  1583.5103  0.203782 -425.419180 -425.408543 -425.407599 -425.456023  38.347 -2107.674719 -2121.441012 -2134.481904 -1954.541188
120485  gdb_120486                  CCOC1CC(C)C1C       3.43522    0.844070    0.758630   0.9086   90.25 -0.2405  0.0808  0.3213  1661.9594  0.227255 -389.486727 -389.475970 -389.475026 -389.522828  39.618 -2286.394302 -2301.863027 -2316.089911 -2119.680221
120486  gdb_120487                  CCOC1CC(C)C1O       2.45752    1.041790    0.985030   2.4726   82.39 -0.2420  0.0745  0.3165  1408.2400  0.204220 -425.414719 -425.404446 -425.403502 -425.450225  37.985 -2104.875402 -2118.870107 -2131.910999 -1950.902891
120487  gdb_120488                  CCOC1CC(O)C1C       2.41151    1.074030    1.007100   2.4270   82.83 -0.2456  0.0750  0.3206  1386.8610  0.204273 -425.413222 -425.403036 -425.402092 -425.448474  37.871 -2103.936021 -2117.985320 -2131.026212 -1949.804122
120488  gdb_120489                  CCOC1CC(O)C1O       3.84229    0.888660    0.809870   3.3143   75.41 -0.2444  0.0590  0.3034  1488.3498  0.181282 -461.342720 -461.333052 -461.332107 -461.377771  36.007 -1923.362148 -1935.958764 -1947.813036 -1782.219059
120489  gdb_120490                  CCOC1CN(C)C1C       3.14011    0.907770    0.781470   1.3562   88.30 -0.2067  0.0865  0.2932  1605.4984  0.215043 -405.523726 -405.512979 -405.512035 -405.559871  38.773 -2161.007337 -2175.593156 -2189.227044 -2000.698240
120490  gdb_120491                  COCC1CC(C)C1C       2.54231    0.935840    0.855430   0.9393   89.57 -0.2493  0.0745  0.3238  1558.7863  0.227553 -389.474882 -389.464152 -389.463208 -389.510852  39.366 -2278.961458 -2294.447125 -2308.674009 -2112.165174
120491  gdb_120492                  COCC1CC(C)C1O       2.62311    0.939300    0.867150   1.3850   82.27 -0.2520  0.0589  0.3108  1503.9653  0.204111 -425.402025 -425.391542 -425.390598 -425.437917  38.082 -2096.909802 -2110.772731 -2123.813623 -1943.179510
120492  gdb_120493                  COCC1CC(O)C1C       2.56673    0.979550    0.906110   0.6629   82.76 -0.2447  0.0720  0.3166  1463.1329  0.204108 -425.402231 -425.391811 -425.390867 -425.437772  38.088 -2097.039069 -2110.941531 -2123.982423 -1943.088521
120493  gdb_120494                  COCC1CC(O)C1O       3.66491    0.827560    0.753310   1.5501   75.74 -0.2485  0.0561  0.3046  1569.0351  0.180821 -461.331298 -461.321113 -461.320168 -461.367137  36.537 -1916.194740 -1928.466934 -1940.321206 -1775.546128
120494  gdb_120495                  COCC1OC(C)C1C       3.18528    0.921470    0.824280   1.2957   82.44 -0.2418  0.0733  0.3152  1525.4581  0.203770 -425.404472 -425.393929 -425.392984 -425.440888  37.745 -2098.445317 -2112.270595 -2125.310860 -1945.043839
120495  gdb_120496                  COCC1OC(C)C1O       3.10761    0.894270    0.807530   1.2674   76.06 -0.2479  0.0510  0.2989  1527.9550  0.179794 -461.328634 -461.318235 -461.317291 -461.365400  36.593 -1914.523056 -1926.660963 -1938.515863 -1774.456145
120496  gdb_120497                  OCCC1CC(O)C1O       2.14012    1.391670    1.264280   3.8437   73.92 -0.2410  0.0516  0.2926  1147.9832  0.183138 -461.340682 -461.331588 -461.330644 -461.374563  35.335 -1922.083285 -1935.040091 -1946.894991 -1780.206010
120497  gdb_120498                 CC1CC(CCO)C=C1       4.51709    0.703760    0.654480   1.3605   88.61 -0.2366  0.0249  0.2615  1785.4387  0.205653 -388.302878 -388.292946 -388.292002 -388.338256  36.834 -2171.370020 -2185.579334 -2198.620226 -2017.573212
120498  gdb_120499                 CC1OC(CCO)C=C1       3.21772    0.892770    0.776320   0.9964   81.40 -0.2328  0.0163  0.2490  1530.7087  0.181350 -424.230078 -424.220374 -424.219430 -424.265378  35.428 -1989.354132 -2001.928785 -2013.783685 -1848.623316
120499  gdb_120500                 CCCC1CC(C)C=C1       4.39904    0.707590    0.658830   0.1831   96.02 -0.2340  0.0272  0.2612  1855.1007  0.229064 -352.383063 -352.372918 -352.371974 -352.418610  38.103 -2358.020062 -2373.873450 -2388.100334 -2191.214365
120500  gdb_120501                 CCCC1CC(O)C=C1       4.45748    0.706340    0.659710   1.7562   88.32 -0.2444  0.0139  0.2583  1790.7636  0.205714 -388.307783 -388.297929 -388.296985 -388.343239  36.805 -2174.447952 -2188.706211 -2201.747103 -2020.700089
120501  gdb_120502                 CCCC1OC(C)C=C1       3.14194    0.897240    0.778900   1.2676   88.81 -0.2297  0.0180  0.2476  1596.5786  0.204802 -388.310052 -388.300158 -388.299214 -388.345451  36.667 -2175.871770 -2190.104929 -2203.145821 -2022.088139
120502  gdb_120503                 CCOC1CC(C)C=C1       4.28123    0.774290    0.716390   0.9345   89.67 -0.2410  0.0209  0.2619  1707.6072  0.205002 -388.303471 -388.293545 -388.292601 -388.339111  36.563 -2171.742133 -2185.955212 -2198.996104 -2018.109732
120503  gdb_120504                 CCOC1CC(O)C=C1       2.91444    1.038420    0.951150   2.4671   80.78 -0.2509  0.0010  0.2519  1368.5433  0.182320 -424.228303 -424.218957 -424.218013 -424.263210  34.763 -1988.240304 -2001.039605 -2012.894505 -1847.262877
120504  gdb_120505                 CCOC1OC(C)C=C1       3.06985    1.015000    0.892010   0.7070   81.51 -0.2504  0.0102  0.2606  1424.3393  0.181196 -424.237177 -424.227622 -424.226678 -424.272371  34.910 -1993.808819 -2006.476970 -2018.331870 -1853.011487
120505  gdb_120506                 COCC1CC(C)C=C1       4.53484    0.750750    0.698300   0.9458   89.37 -0.2348  0.0274  0.2622  1725.0524  0.205376 -388.297440 -388.287568 -388.286623 -388.332756  36.261 -2167.957626 -2182.204591 -2195.244855 -2014.121912
120506  gdb_120507                 COCC1CC(O)C=C1       4.56601    0.751660    0.701750   1.9816   81.74 -0.2459  0.0135  0.2594  1658.4196  0.182000 -424.222140 -424.212545 -424.211601 -424.257428  34.975 -1984.372966 -1997.016017 -2008.870917 -1843.634620
120507  gdb_120508                 COCC1OC(C)C=C1       3.92662    0.843300    0.784470   1.1183   82.14 -0.2324  0.0168  0.2492  1560.0104  0.181060 -424.221959 -424.212282 -424.211338 -424.257314  34.878 -1984.259387 -1996.850982 -2008.705882 -1843.563084
120508  gdb_120509                 OCCC1CC(O)C=C1       4.58631    0.701930    0.654860   2.3326   80.97 -0.2470  0.0117  0.2587  1722.0355  0.182302 -424.227487 -424.217852 -424.216908 -424.262744  35.529 -1987.728256 -2000.346207 -2012.201107 -1846.970458
120509  gdb_120510                 CCCC1CC(O1)=NC       3.70877    0.747010    0.665890   2.3425   86.81 -0.2443  0.0352  0.2795  1785.2414  0.192845 -404.358578 -404.348285 -404.347341 -404.394888  36.468 -2057.718100 -2070.811703 -2083.259599 -1910.883504
120510  gdb_120511                 CN=C1CC(CCO)O1       3.81735    0.735760    0.657650   0.9093   79.23 -0.2488  0.0307  0.2795  1725.7557  0.169451 -440.278246 -440.268173 -440.267229 -440.314409  35.233 -1870.975814 -1882.429736 -1893.691640 -1737.163913
120511  gdb_120512                 COCC1CC(O1)=NC       3.28083    0.918100    0.757260   0.9644   79.21 -0.2458  0.0290  0.2748  1529.2168  0.169065 -440.268220 -440.258171 -440.257227 -440.304424  34.756 -1864.684409 -1876.153391 -1887.415295 -1730.898235
120512  gdb_120513                 CCCC1CC(C1)C#C       5.56473    0.635140    0.615220   0.9242   93.69 -0.2526  0.0515  0.3042  1900.2413  0.204375 -351.121228 -351.111033 -351.110088 -351.156891  37.932 -2194.058863 -2208.103770 -2221.144034 -2040.696919
120513  gdb_120514                 CCCC1CC(C1)C#N       4.90201    0.654180    0.632340   4.2306   87.61 -0.2987  0.0345  0.3332  1839.2970  0.194125 -367.230505 -367.220640 -367.219696 -367.266302  35.761 -2114.026993 -2127.389797 -2139.837693 -1967.126508
120514  gdb_120515                 CCCC1CC(N1)C#N       5.73436    0.651190    0.624940   5.1232   84.46 -0.2472  0.0181  0.2653  1821.9062  0.182811 -383.268536 -383.258825 -383.257881 -383.303991  35.109 -1989.287616 -2001.857876 -2013.712777 -1848.549898
120515  gdb_120516                 CCCC1CC(O1)C#C       5.67773    0.676790    0.641180   1.6448   86.43 -0.2517  0.0252  0.2769  1800.8579  0.180383 -387.045107 -387.035096 -387.034152 -387.081195  36.229 -2009.959018 -2022.341653 -2034.196553 -1869.978703
120516  gdb_120517                 CCCC1CC(O1)C#N       5.64477    0.677790    0.642650   4.4360   80.91 -0.2765  0.0037  0.2802  1767.3312  0.170089 -403.151123 -403.141465 -403.140521 -403.186968  34.193 -1927.880840 -1939.595806 -1950.857710 -1794.125415
120517  gdb_120518                 CCCN1CC(C1)C#N       5.21033    0.653920    0.637500   3.7804   85.45 -0.2333  0.0246  0.2580  1812.8298  0.182575 -383.266188 -383.256542 -383.255598 -383.301531  34.715 -1987.814225 -2000.425273 -2012.280173 -1847.006226
120518  gdb_120519                 CCOC1CC(C1)C#C       5.19461    0.695380    0.677720   0.9168   86.53 -0.2450  0.0510  0.2959  1737.8934  0.180276 -387.042956 -387.033003 -387.032059 -387.078674  36.359 -2008.609246 -2021.028276 -2032.883176 -1868.396752
120519  gdb_120520                 CCOC1CC(C1)C#N       5.30774    0.691880    0.674900   3.8229   81.26 -0.2618  0.0315  0.2934  1712.2518  0.170148 -403.151587 -403.142023 -403.141079 -403.187090  34.198 -1928.172005 -1939.945956 -1951.207860 -1794.201971
120520  gdb_120521                 COCC1CC(C1)C#C       5.71634    0.673000    0.646620   1.3886   87.08 -0.2531  0.0499  0.3030  1772.1878  0.180617 -387.034783 -387.024834 -387.023890 -387.070326  36.120 -2003.480615 -2015.902155 -2027.757055 -1863.158307
120521  gdb_120522                 COCC1CC(C1)C#N       5.73286    0.673280    0.646250   4.7687   81.45 -0.2662  0.0290  0.2953  1738.6423  0.170514 -403.143421 -403.133854 -403.132909 -403.178801  33.941 -1923.047766 -1934.819835 -1946.081112 -1789.000549
120522  gdb_120523                 COCC1CC(N1)C#N       5.57949    0.704840    0.668770   5.6620   77.89 -0.2487  0.0169  0.2656  1674.4120  0.159190 -419.181866 -419.172467 -419.171523 -419.217010  33.192 -1798.568178 -1809.556488 -1820.225396 -1670.750243
120523  gdb_120524                 COCC1CC(O1)C#C       7.06140    0.671690    0.647730   1.5354   79.53 -0.2552  0.0209  0.2761  1735.3551  0.156602 -422.955788 -422.945990 -422.945046 -422.991806  34.453 -1817.577308 -1828.315870 -1838.984778 -1690.668006
120524  gdb_120525                 COCC1CC(O1)C#N       6.95624    0.674260    0.650290   4.8830   73.99 -0.2717 -0.0011  0.2706  1699.0624  0.146336 -439.061330 -439.051889 -439.050944 -439.097084  32.408 -1735.201692 -1745.275094 -1755.350378 -1614.504101
120525  gdb_120526                 OCCC1CC(C1)C#C       5.77505    0.630820    0.611680   1.6186   86.29 -0.2540  0.0499  0.3039  1831.2808  0.180928 -387.041062 -387.031073 -387.030128 -387.076607  36.668 -2007.420744 -2019.817184 -2031.671457 -1867.099691
120526  gdb_120527                 OCCC1CC(C1)C#N       5.00636    0.650810    0.629330   3.5525   80.24 -0.2727  0.0326  0.3053  1766.9228  0.170763 -403.150165 -403.140542 -403.139598 -403.185740  34.455 -1927.279687 -1939.016615 -1950.278519 -1793.354834
120527  gdb_120528                 OCCC1CC(N1)C#N       5.99270    0.645570    0.620410   4.7482   77.15 -0.2504  0.0160  0.2664  1755.2315  0.159384 -419.188018 -419.178537 -419.177593 -419.223283  33.824 -1802.428614 -1813.365468 -1824.034376 -1674.686607
120528  gdb_120529                 OCCC1CC(O1)C#C       5.91730    0.671690    0.636460   0.8259   78.94 -0.2547  0.0227  0.2774  1732.8170  0.156976 -422.964842 -422.955040 -422.954096 -423.000775  34.962 -1823.258775 -1833.994826 -1844.663734 -1696.296134
120529  gdb_120530                 OCCC1CC(O1)C#N       5.87544    0.672610    0.638000   3.4194   73.48 -0.2737  0.0011  0.2748  1699.2229  0.146690 -439.070624 -439.061189 -439.060245 -439.106244  32.918 -1741.033761 -1751.110928 -1761.186840 -1620.252083
120530  gdb_120531                 C1C(CN1CCO)C#N       4.14976    0.799750    0.724960   5.2005   78.18 -0.2309  0.0293  0.2603  1548.8652  0.159235 -419.187310 -419.178006 -419.177062 -419.222136  33.388 -1801.984337 -1813.032261 -1823.701169 -1673.966854
120531  gdb_120532                 CCCC1CC(C1)C=O       5.78620    0.599810    0.577500   3.1498   87.86 -0.2438 -0.0175  0.2263  1977.3580  0.204218 -388.299324 -388.289079 -388.288135 -388.335770  36.771 -2169.139853 -2183.152757 -2196.193649 -2016.013225
120532  gdb_120533                 CCCC1CC(O1)C=O       5.99689    0.655690    0.625650   2.1325   80.18 -0.2425 -0.0301  0.2124  1823.2454  0.180139 -424.224410 -424.214375 -424.213431 -424.261018  35.126 -1985.797411 -1998.164359 -2010.019259 -1845.887377
120533  gdb_120534                 CCCC1CN(C1)C=O       5.33241    0.627180    0.610500   4.4864   85.86 -0.2378  0.0285  0.2663  1897.2482  0.193723 -404.367679 -404.357552 -404.356607 -404.404645  35.431 -2063.429060 -2076.626829 -2089.074097 -1917.006110
120534  gdb_120535                 CCOC1CC(C1)C=O       6.34862    0.633770    0.613780   3.0112   81.58 -0.2479 -0.0203  0.2276  1844.0632  0.180151 -424.220714 -424.210740 -424.209796 -424.256879  35.262 -1983.478138 -1995.883363 -2007.738263 -1843.290117
120535  gdb_120536                 CCOC1CN(C1)C=O       5.89478    0.663150    0.640410   4.9598   79.78 -0.2404  0.0255  0.2658  1780.0322  0.169458 -440.287127 -440.277216 -440.276272 -440.324290  33.969 -1876.548722 -1888.104300 -1899.366204 -1743.364329
120536  gdb_120537                 COCC1CC(C1)C=O       4.98249    0.650190    0.628110   3.0576   81.46 -0.2458 -0.0223  0.2235  1813.1893  0.180572 -424.212563 -424.202627 -424.201683 -424.248753  34.894 -1978.363312 -1990.792383 -2002.647283 -1838.190979
120537  gdb_120538                 COCC1CC(O1)C=O       6.61306    0.646120    0.619500   3.1741   73.71 -0.2483 -0.0344  0.2139  1783.8862  0.156354 -460.134973 -460.125102 -460.124158 -460.171628  33.460 -1793.341656 -1804.033782 -1814.702690 -1666.576053
120538  gdb_120539                 COCC1CN(C1)C=O       5.49584    0.664610    0.644720   4.2284   79.31 -0.2394  0.0274  0.2669  1762.7113  0.169941 -440.280825 -440.270920 -440.269976 -440.317926  33.633 -1872.594160 -1884.153503 -1895.415407 -1739.370862
120539  gdb_120540                 OCCC1CC(C1)C=O       5.97583    0.595250    0.573470   2.9521   80.50 -0.2456 -0.0192  0.2264  1904.6110  0.180799 -424.219028 -424.208995 -424.208050 -424.255338  35.497 -1982.420158 -1994.788360 -2006.642633 -1842.323126
120540  gdb_120541                 OCCC1CC(O1)C=O       6.15140    0.647470    0.619180   1.8077   72.57 -0.2465 -0.0339  0.2127  1758.4433  0.156787 -460.144070 -460.134260 -460.133316 -460.180534  33.874 -1799.050105 -1809.780509 -1820.449417 -1672.164648
120541  gdb_120542                 C1C(CN1C=O)CCO       5.62919    0.620680    0.602690   5.1433   78.61 -0.2394  0.0270  0.2664  1832.8285  0.170226 -440.287137 -440.277195 -440.276251 -440.324144  34.176 -1876.554997 -1888.091122 -1899.353026 -1743.272713
120542  gdb_120543                 C1C(CN1CCO)C=O       4.04996    0.786340    0.741790   2.1967   77.43 -0.2251 -0.0276  0.1975  1560.4322  0.169615 -440.256029 -440.246357 -440.245413 -440.292076  34.131 -1857.034447 -1868.740000 -1880.001904 -1723.149754
120543  gdb_120544                  CCC1CC(CCO)C1       5.31986    0.570540    0.554110   1.4215   90.30 -0.2610  0.0810  0.3420  2102.1800  0.228044 -389.485361 -389.474596 -389.473652 -389.522057  39.273 -2285.537125 -2301.000829 -2315.227713 -2119.196412
120544  gdb_120545                  CCC1CC(CCO)O1       3.03907    0.758000    0.673160   0.8710   82.96 -0.2425  0.0804  0.3228  1770.1788  0.204434 -425.414393 -425.403941 -425.402997 -425.450939  37.569 -2104.670834 -2118.553215 -2131.594107 -1951.350932
120545  gdb_120546                  CCC1CC(COC)C1       5.36294    0.600110    0.581630   0.8585   91.17 -0.2496  0.0881  0.3377  2050.6554  0.227756 -389.478469 -389.467762 -389.466818 -389.515124  38.711 -2281.212333 -2296.712433 -2310.939317 -2114.845892
120546  gdb_120547                  CCC1CC(COC)O1       4.09873    0.691890    0.673160   1.2219   83.50 -0.2436  0.0774  0.3210  1820.4501  0.204033 -425.405381 -425.394905 -425.393961 -425.442116  37.066 -2099.015722 -2112.883044 -2125.923936 -1945.814420
120547  gdb_120548                  CCCC1CC(C1)OC       4.87719    0.614960    0.605020   1.0010   90.61 -0.2426  0.0856  0.3282  2002.9873  0.227723 -389.479963 -389.469298 -389.468354 -389.516369  38.834 -2282.149832 -2297.676287 -2311.903171 -2115.627141
120548  gdb_120549                  CCCC1CC(CC)C1       5.15429    0.574910    0.558510   0.1251   97.65 -0.2756  0.0884  0.3640  2174.9491  0.251463 -353.565390 -353.554423 -353.553479 -353.602201  40.536 -2472.089276 -2489.203956 -2504.616832 -2292.705788
120549  gdb_120550                  CCCC1CC(CC)O1       2.97058    0.763490    0.675700   1.4050   90.31 -0.2393  0.0890  0.3282  1837.8060  0.227781 -389.494622 -389.483940 -389.482996 -389.531372  38.856 -2291.348486 -2306.864274 -2321.091158 -2125.041658
120550  gdb_120551                  CCCC1CC(CO)C1       5.27490    0.573530    0.557890   1.2241   90.47 -0.2606  0.0777  0.3382  2100.7259  0.228067 -389.485601 -389.474857 -389.473913 -389.522256  39.239 -2285.687727 -2301.164609 -2315.391493 -2119.321286
120551  gdb_120552                  CCCC1CC(CO)O1       2.82299    0.811130    0.706550   2.5357   82.67 -0.2460  0.0727  0.3187  1714.0059  0.204895 -425.416463 -425.406230 -425.405286 -425.452918  37.130 -2105.969777 -2119.989583 -2133.030475 -1952.592772
120552  gdb_120553                  CCOC1CC(C1)OC       5.89439    0.647250    0.626690   0.2658   84.51 -0.2400  0.0821  0.3221  1891.4885  0.203522 -425.401115 -425.390689 -425.389745 -425.437428  37.345 -2096.338769 -2110.237466 -2123.278358 -1942.872658
120553  gdb_120554                  CCOC1CC(CC)C1       5.24144    0.614590    0.597690   0.9673   91.28 -0.2415  0.0868  0.3283  2025.7712  0.227491 -389.487072 -389.476361 -389.475417 -389.523772  38.980 -2286.610793 -2302.108383 -2316.335267 -2120.272590
120554  gdb_120555                  CCOC1CC(CO)C1       5.31251    0.611790    0.595650   1.6788   83.79 -0.2461  0.0732  0.3193  1954.4878  0.204307 -425.408107 -425.397690 -425.396746 -425.444538  37.612 -2100.726312 -2114.630656 -2127.671548 -1947.334247
120555  gdb_120556                  CCN1CC(C1)OCC       4.84733    0.663760    0.648040   1.4254   88.75 -0.2066  0.0877  0.2942  1895.1014  0.215572 -405.519865 -405.509303 -405.508358 -405.556293  37.956 -2158.584524 -2173.286433 -2186.919693 -1998.453013
120556  gdb_120557                  COC1CC(CCO)C1       5.60197    0.586880    0.570340   1.5636   83.70 -0.2447  0.0785  0.3232  2001.4349  0.204206 -425.401657 -425.391158 -425.390213 -425.438111  37.618 -2096.678879 -2110.531768 -2123.572032 -1943.301247
120557  gdb_120558                  COC1CN(C1)CCO       4.31248    0.755920    0.695110   2.2788   80.75 -0.2132  0.0667  0.2798  1686.6580  0.192729 -441.435315 -441.425127 -441.424182 -441.471497  36.377 -1969.195406 -1982.354269 -1994.801538 -1822.024465
120558  gdb_120559                  COCC1CC(C1)OC       5.10230    0.647170    0.633070   1.9543   84.14 -0.2444  0.0850  0.3295  1875.4830  0.203870 -425.393658 -425.383206 -425.382262 -425.430026  37.063 -2091.659434 -2105.541816 -2118.582708 -1938.227836
120559  gdb_120560                  COCC1CC(CO)C1       5.47130    0.599610    0.581890   1.5470   84.01 -0.2501  0.0763  0.3264  1975.1523  0.204331 -425.398739 -425.388243 -425.387299 -425.435283  37.424 -2094.847808 -2108.702579 -2121.743471 -1941.526651
120560  gdb_120561                  COCC1CC(CO)O1       3.88577    0.721730    0.694810   2.2425   75.93 -0.2495  0.0632  0.3126  1707.1929  0.181126 -461.327095 -461.317065 -461.316121 -461.363500  35.359 -1913.557320 -1925.926777 -1937.781677 -1773.263878
120561  gdb_120562                  OCCC1CC(CO)C1       5.44129    0.569110    0.553600   1.8786   83.14 -0.2615  0.0764  0.3379  2027.8524  0.204653 -425.405546 -425.395009 -425.394065 -425.442067  37.971 -2099.119261 -2112.948305 -2125.989197 -1945.783672
120562  gdb_120563                  OCCC1CC(CO)O1       2.91688    0.798420    0.699940   2.0104   75.40 -0.2485  0.0691  0.3175  1655.4797  0.181473 -461.336122 -461.326091 -461.325147 -461.372485  35.880 -1919.221844 -1931.590674 -1943.445574 -1778.902046
120563  gdb_120564                 CC1(CC1CCO)C#C       3.73140    0.729630    0.690180   1.5371   86.82 -0.2377  0.0559  0.2936  1694.0192  0.179507 -387.042263 -387.031648 -387.030703 -387.078137  38.768 -2008.174382 -2020.178002 -2032.032274 -1868.059780
120564  gdb_120565                 CC1(CC1CCO)C#N       3.73807    0.731490    0.691690   4.3441   81.17 -0.2754  0.0372  0.3126  1662.6477  0.169441 -403.151038 -403.140802 -403.139858 -403.186741  36.526 -1927.827502 -1939.179768 -1950.441672 -1793.982970
120565  gdb_120566                 CC1(CN1CCO)C#C       3.19760    0.901590    0.827150   1.5931   83.26 -0.2354  0.0399  0.2753  1468.7652  0.167910 -403.076465 -403.066272 -403.065328 -403.112025  37.503 -1881.032274 -1892.411522 -1903.673426 -1747.098008
120566  gdb_120567                 CC1(CN1CCO)C#N       3.25337    0.898990    0.828550   3.5203   77.68 -0.2560  0.0210  0.2770  1441.5437  0.157710 -419.183532 -419.173689 -419.172745 -419.218879  35.443 -1799.613608 -1810.323304 -1820.992212 -1671.923057
120567  gdb_120568                 CC1(NC1CCO)C#C       3.97699    0.736190    0.689500   1.6512   83.69 -0.2377  0.0374  0.2752  1668.7616  0.168133 -403.086489 -403.075984 -403.075040 -403.122398  37.922 -1887.322424 -1898.505889 -1909.767793 -1753.607158
120568  gdb_120569                 CC1(NC1CCO)C#N       3.96342    0.738120    0.691120   3.2404   78.17 -0.2688  0.0166  0.2854  1638.2512  0.157848 -419.193303 -419.183141 -419.182197 -419.229120  35.797 -1805.744999 -1816.254519 -1826.923428 -1678.349377
120569  gdb_120570                 CC1(OC1CCO)C#C       4.21753    0.739110    0.691230   0.8956   79.67 -0.2592  0.0273  0.2865  1647.1008  0.155182 -422.968131 -422.957712 -422.956768 -423.004031  37.211 -1825.322652 -1835.671530 -1846.340438 -1698.339303
120570  gdb_120571                 CC1(OC1CCO)C#N       4.20364    0.740210    0.691740   3.7854   74.25 -0.2801  0.0059  0.2860  1618.4771  0.144859 -439.073618 -439.063541 -439.062597 -439.109362  35.153 -1742.912523 -1752.586829 -1762.662741 -1622.208656
120571  gdb_120572                 CCCC1CC1(C)C#C       3.65373    0.731310    0.691700   0.9575   94.36 -0.2351  0.0580  0.2931  1766.0507  0.202931 -351.122249 -351.111425 -351.110481 -351.158259  40.042 -2194.699550 -2208.349753 -2221.390645 -2041.555351
120572  gdb_120573                 CCCC1CC1(C)C#N       3.66254    0.732950    0.693080   4.4465   88.64 -0.2757  0.0392  0.3149  1734.7929  0.192870 -367.231271 -367.220819 -367.219875 -367.267140  37.804 -2114.507665 -2127.502121 -2139.950017 -1967.652361
120573  gdb_120574                 CCCC1CC1(N)C#N       3.78259    0.736450    0.699530   5.3278   84.82 -0.2487  0.0312  0.2799  1700.5477  0.181530 -383.271116 -383.260682 -383.259738 -383.307066  37.643 -1990.906589 -2003.023161 -2014.878061 -1850.479488
120574  gdb_120575                 CCCC1CC1(O)C#C       4.04171    0.731080    0.700580   1.0657   87.47 -0.2381  0.0367  0.2748  1711.6529  0.179196 -387.045261 -387.034767 -387.033823 -387.080970  38.760 -2010.055654 -2022.135202 -2033.990102 -1869.837513
120575  gdb_120576                 CCCC1CC1(O)C#N       4.02709    0.732800    0.701760   3.8438   81.86 -0.2762  0.0169  0.2931  1681.1675  0.169045 -403.152101 -403.142006 -403.141062 -403.187612  36.558 -1928.494544 -1939.935288 -1951.197192 -1794.529530
120576  gdb_120577                 CCCC1NC1(C)C#C       3.88813    0.738370    0.690530   0.9870   91.26 -0.2347  0.0395  0.2741  1741.0303  0.191559 -367.166744 -367.156031 -367.155087 -367.202806  39.191 -2074.016391 -2086.847068 -2099.294964 -1927.282197
120577  gdb_120578                 CCCC1NC1(C)C#N       3.87921    0.740160    0.692160   3.3220   85.68 -0.2653  0.0187  0.2840  1710.3427  0.181300 -383.273813 -383.263445 -383.262501 -383.309775  37.061 -1992.598981 -2004.756968 -2016.611868 -1852.179410
120578  gdb_120579                 CCCC1OC1(C)C#C       4.12491    0.741300    0.692290   1.7315   87.24 -0.2562  0.0294  0.2856  1718.9104  0.178577 -387.048382 -387.037735 -387.036791 -387.084504  38.497 -2012.014110 -2023.997649 -2035.852549 -1872.055130
120579  gdb_120580                 CCCC1OC1(C)C#N       4.11527    0.742350    0.692850   4.3598   81.76 -0.2921  0.0082  0.3003  1690.0978  0.168276 -403.154137 -403.143832 -403.142888 -403.190111  36.437 -1929.772153 -1941.081120 -1952.343024 -1796.097675
120580  gdb_120581                 CCCN1CC1(C)C#C       3.64618    0.770830    0.729040   1.4566   91.21 -0.2288  0.0463  0.2751  1684.7240  0.190917 -367.154565 -367.143919 -367.142975 -367.190361  39.124 -2066.373959 -2079.246679 -2091.694575 -1919.472847
120581  gdb_120582                 CCCN1CC1(C)C#N       3.65069    0.772970    0.730620   4.8758   85.52 -0.2512  0.0264  0.2776  1654.4138  0.180670 -383.262302 -383.251993 -383.251049 -383.298000  37.032 -1985.375725 -1997.570735 -2009.425635 -1844.790491
120582  gdb_120583                 CCNC1CC1(N)C#N       3.14906    0.861510    0.835970   5.4911   81.77 -0.2332  0.0324  0.2656  1500.9245  0.170797 -399.314479 -399.304552 -399.303608 -399.349654  36.457 -1869.513091 -1881.058629 -1892.320533 -1734.977044
120583  gdb_120584                 CCNC1CC1(O)C#N       4.18373    0.775700    0.745320   4.4021   79.00 -0.2275  0.0115  0.2390  1584.6801  0.157694 -419.188966 -419.179051 -419.178107 -419.224188  35.926 -1803.023492 -1813.688008 -1824.356916 -1675.254502
120584  gdb_120585                 CCOC1CC1(C)C#C       3.10892    0.873810    0.855700   0.8612   87.20 -0.2266  0.0540  0.2806  1508.4745  0.178883 -387.042167 -387.031690 -387.030745 -387.077786  38.452 -2008.114141 -2020.204357 -2032.058630 -1867.839524
120585  gdb_120586                 CCOC1CC1(C)C#N       3.11998    0.874830    0.858710   3.8510   81.73 -0.2559  0.0353  0.2912  1479.9274  0.168724 -403.150878 -403.140754 -403.139809 -403.186380  36.254 -1927.727101 -1939.149647 -1950.410924 -1793.756439
120586  gdb_120587                 CCOC1CC1(N)C#N       3.23412    0.886780    0.863890   4.4516   78.21 -0.2433  0.0264  0.2697  1447.8235  0.157853 -419.190966 -419.181081 -419.180137 -419.226131  35.770 -1804.278510 -1814.961851 -1825.630759 -1676.473752
120587  gdb_120588                 CCOC1CC1(O)C#C       3.26912    0.905340    0.869680   0.9044   80.46 -0.2290  0.0298  0.2588  1444.7815  0.155042 -422.961361 -422.951144 -422.950200 -422.996770  37.236 -1821.074416 -1831.550051 -1842.218959 -1693.782960
120588  gdb_120589                 CCOC1CC1(O)C#N       3.27484    0.905880    0.872460   2.9984   75.08 -0.2577  0.0102  0.2679  1417.3461  0.144823 -439.067816 -439.057991 -439.057047 -439.103047  35.067 -1739.271715 -1749.104154 -1759.180066 -1618.245937
120589  gdb_120590                 COCC1CC1(C)C#C       3.78326    0.765390    0.721810   1.3896   87.76 -0.2409  0.0536  0.2945  1660.4465  0.179098 -387.033669 -387.023083 -387.022139 -387.069608  38.243 -2002.781570 -2014.803387 -2026.658287 -1862.707756
120590  gdb_120591                 COCC1CC1(C)C#N       3.79396    0.767180    0.723420   4.6836   82.05 -0.2660  0.0348  0.3007  1629.5733  0.169039 -403.142065 -403.131865 -403.130921 -403.177792  36.020 -1922.196864 -1933.571720 -1944.833624 -1788.367392
120591  gdb_120592                 COCC1CC1(N)C#N       3.94864    0.768130    0.726730   5.0818   78.59 -0.2490  0.0247  0.2737  1602.1385  0.157724 -419.180253 -419.170067 -419.169122 -419.216031  35.792 -1797.556006 -1808.050467 -1818.718747 -1670.135911
120592  gdb_120593                 COCC1CC1(O)C#C       4.21312    0.765440    0.731440   0.8550   80.71 -0.2441  0.0330  0.2771  1605.6276  0.155431 -422.956842 -422.946596 -422.945652 -422.992426  36.947 -1818.238703 -1828.696140 -1839.365048 -1691.057061
120593  gdb_120594                 COCC1CC1(O)C#N       4.21046    0.767320    0.732730   3.8405   75.11 -0.2626  0.0130  0.2755  1575.2371  0.145217 -439.063092 -439.053228 -439.052284 -439.098510  34.785 -1736.307363 -1746.115329 -1756.191241 -1615.398929
120594  gdb_120595                 COCC1NC1(C)C#C       3.87451    0.771720    0.719210   1.2036   84.45 -0.2395  0.0366  0.2761  1643.4871  0.167708 -403.077225 -403.066763 -403.065819 -403.113125  37.399 -1881.509180 -1892.719629 -1903.981533 -1747.788268
120595  gdb_120596                 COCC1NC1(C)C#N       3.87475    0.773970    0.721300   3.7053   78.90 -0.2673  0.0155  0.2829  1612.6522  0.157442 -419.183705 -419.173592 -419.172648 -419.219473  35.283 -1799.722167 -1810.262436 -1820.931344 -1672.295797
120596  gdb_120597                 COCC1OC1(C)C#C       4.05466    0.771610    0.717610   2.5719   80.38 -0.2599  0.0261  0.2861  1629.1055  0.154658 -422.957872 -422.947470 -422.946525 -422.993821  36.733 -1818.885037 -1829.244583 -1839.912864 -1691.932436
120597  gdb_120598                 COCC1OC1(C)C#N       4.05678    0.773080    0.718780   5.0167   74.92 -0.2732  0.0044  0.2776  1599.7869  0.144313 -439.063009 -439.052934 -439.051990 -439.098844  34.698 -1736.255280 -1745.930841 -1756.006753 -1615.608517
120598  gdb_120599                 NC1(CC1CCO)C#N       3.96982    0.729910    0.697130   3.3270   78.01 -0.2685  0.0299  0.2984  1633.2600  0.158652 -419.196441 -419.186439 -419.185494 -419.231866  35.975 -1807.714122 -1818.324044 -1828.992325 -1680.072516
120599  gdb_120600                 OCCC1CC1(O)C#C       4.13170    0.729260    0.699000   2.2218   79.92 -0.2407  0.0352  0.2759  1640.5357  0.155743 -422.964967 -422.954674 -422.953730 -423.000539  37.496 -1823.337214 -1833.765158 -1844.434066 -1696.148042
120600  gdb_120601                 OCCC1CC1(O)C#N       4.11577    0.731230    0.700220   4.1751   74.37 -0.2731  0.0153  0.2884  1609.9376  0.145547 -439.071573 -439.061670 -439.060726 -439.106976  35.306 -1741.629267 -1751.412760 -1761.488672 -1620.711420
120601  gdb_120602                 CC1(CC1CCO)C=O       4.03565    0.691510    0.668430   3.8185   81.45 -0.2468 -0.0137  0.2331  1726.0978  0.179793 -424.226116 -424.215603 -424.214659 -424.262287  37.340 -1986.867942 -1998.934940 -2010.789840 -1846.683686
120602  gdb_120603                 CC1(CN1CCO)C=O       3.76538    0.825180    0.784990   1.5317   77.56 -0.2430 -0.0258  0.2172  1509.0568  0.168002 -440.260690 -440.250479 -440.249535 -440.296800  36.345 -1859.959266 -1871.326592 -1882.588496 -1726.114107
120603  gdb_120604                 CC1(NC1CCO)C=O       4.29044    0.696460    0.668320   3.2932   78.86 -0.2560 -0.0288  0.2272  1702.2570  0.168463 -440.269182 -440.258851 -440.257907 -440.305203  36.422 -1865.288073 -1876.580097 -1887.842001 -1731.387065
120604  gdb_120605                 CC1(OC1CCO)C=O       4.50348    0.700590    0.670340   2.8392   74.30 -0.2550 -0.0351  0.2199  1680.3609  0.155239 -460.150666 -460.140211 -460.139266 -460.187349  36.000 -1803.189155 -1813.514815 -1824.183096 -1676.441122
120605  gdb_120606                 CCCC1CC1(C)C=O       3.15976    0.782100    0.701630   2.7646   88.48 -0.2462 -0.0191  0.2271  1724.2180  0.202878 -388.305486 -388.294599 -388.293655 -388.342169  38.773 -2173.006564 -2186.616606 -2199.657498 -2020.028655
120606  gdb_120607                 CCCC1CC1(O)C=O       3.40934    0.776270    0.707460   2.6132   81.44 -0.2460 -0.0249  0.2210  1675.3796  0.179420 -424.229615 -424.219239 -424.218295 -424.265459  37.429 -1989.063595 -2001.216562 -2013.071462 -1848.674144
120607  gdb_120608                 CCCC1NC1(C)C=O       3.36480    0.785920    0.699650   2.2094   85.61 -0.2537 -0.0322  0.2215  1702.0208  0.191963 -404.350390 -404.339776 -404.338831 -404.386719  37.707 -2052.580056 -2065.472229 -2077.919497 -1905.757383
120608  gdb_120609                 CCCC1OC1(C)C=O       4.39428    0.702740    0.672060   2.8274   81.85 -0.2528 -0.0330  0.2198  1753.6350  0.178698 -424.231099 -424.220436 -424.219491 -424.267921  37.267 -1989.994819 -2001.967691 -2013.821963 -1850.219072
120609  gdb_120610                 CCCN1CC1(C)C=O       4.01596    0.726920    0.702290   3.1644   85.34 -0.2366 -0.0204  0.2162  1720.3955  0.191083 -404.339356 -404.328721 -404.327776 -404.375673  37.888 -2045.656122 -2058.535117 -2070.982385 -1898.825919
120610  gdb_120611                 CCOC1CC1(C)C=O       3.02444    0.895500    0.854650   2.7412   82.07 -0.2398 -0.0182  0.2216  1490.2464  0.179102 -424.225661 -424.215297 -424.214353 -424.261399  37.078 -1986.582425 -1998.742922 -2010.597822 -1846.126458
120611  gdb_120612                 CCOC1CC1(O)C=O       3.21610    0.899040    0.879440   3.2678   74.96 -0.2426 -0.0231  0.2195  1431.1827  0.155504 -460.148155 -460.138247 -460.137303 -460.183430  35.665 -1801.613480 -1812.282388 -1822.951296 -1673.981914
120612  gdb_120613                 COCC1CC1(C)C=O       3.23399    0.823140    0.734720   3.4900   81.78 -0.2504 -0.0233  0.2271  1617.4203  0.179098 -424.216289 -424.205677 -424.204733 -424.252752  36.959 -1980.701411 -1992.706285 -2004.561185 -1840.700388
120613  gdb_120614                 COCC1CC1(O)C=O       3.54114    0.816700    0.741050   2.9761   74.78 -0.2495 -0.0287  0.2207  1567.6280  0.155532 -460.140554 -460.130380 -460.129435 -460.176413  35.703 -1796.843784 -1807.345774 -1818.014055 -1669.578683
120614  gdb_120615                 COCC1NC1(C)C=O       3.11626    0.877140    0.842570   2.4802   77.96 -0.2562 -0.0333  0.2229  1485.5935  0.168138 -440.261654 -440.251290 -440.250346 -440.298035  35.882 -1860.564185 -1871.835502 -1883.097406 -1726.889080
120615  gdb_120616                 COCC1OC1(C)C=O       4.35191    0.729520    0.699900   3.0935   74.93 -0.2565 -0.0364  0.2202  1657.2797  0.154813 -460.140706 -460.130312 -460.129368 -460.177174  35.510 -1796.939165 -1807.303104 -1817.972012 -1670.056218
120616  gdb_120617                 OCCC1CC1(O)C=O       3.46803    0.774680    0.706420   2.0274   73.95 -0.2482 -0.0271  0.2211  1603.1937  0.156002 -460.149603 -460.139438 -460.138494 -460.185297  36.148 -1802.522113 -1813.029751 -1823.698659 -1675.153473
120617  gdb_120618                  CC1(CO)CC1CCO       4.38458    0.656430    0.626460   1.9010   83.23 -0.2597  0.0744  0.3341  1838.1272  0.203359 -425.404832 -425.393715 -425.392771 -425.441402  39.982 -2098.671220 -2112.136308 -2125.177200 -1945.366379
120618  gdb_120619                  CC1(CO)CN1CCO       3.62673    0.799730    0.744090   0.8089   79.28 -0.2334  0.0680  0.3014  1598.0464  0.192140 -441.444239 -441.433637 -441.432693 -441.480479  38.641 -1974.795296 -1987.694371 -2000.142267 -1827.660751
120619  gdb_120620                  CC1(CO)NC1CCO       4.43201    0.667500    0.631980   0.9862   79.64 -0.2442  0.0626  0.3069  1806.1084  0.192091 -441.449894 -441.438896 -441.437952 -441.486791  39.114 -1978.343859 -1990.994441 -2003.442337 -1831.621587
120620  gdb_120621                  CC1(CO)OC1CCO       4.48731    0.680810    0.644620   1.0404   75.52 -0.2599  0.0723  0.3322  1762.7699  0.179776 -461.337710 -461.327031 -461.326087 -461.374124  38.118 -1920.218328 -1932.180532 -1944.035432 -1779.930534
120621  gdb_120622                  CCC1(C)CC1CCO       3.06881    0.731070    0.661290   1.2580   90.22 -0.2571  0.0815  0.3387  1831.7275  0.226926 -389.482820 -389.471527 -389.470582 -389.519703  41.187 -2283.942625 -2299.075004 -2313.301261 -2117.719256
120622  gdb_120623                  CCC1(C)CC1COC       3.15240    0.761430    0.689330   1.0546   91.19 -0.2476  0.0850  0.3325  1798.8264  0.226524 -389.474676 -389.463405 -389.462461 -389.511624  40.667 -2278.832191 -2293.978376 -2308.205260 -2112.649611
120623  gdb_120624                  CCC1(C)CN1CCO       3.23068    0.830390    0.774910   2.1471   86.87 -0.2267  0.0814  0.3080  1624.8587  0.215437 -405.521461 -405.510562 -405.509617 -405.558130  39.963 -2159.586029 -2174.076467 -2187.709727 -1999.605747
120624  gdb_120625                  CCC1(C)NC1COC       3.24413    0.766720    0.692200   1.3840   87.68 -0.2399  0.0774  0.3172  1775.5081  0.215134 -405.519902 -405.508766 -405.507822 -405.556828  39.875 -2158.607742 -2172.949460 -2186.583348 -1998.788730
120625  gdb_120626                  CCC1(C)OC1CCO       3.10563    0.770410    0.690080   0.8984   83.07 -0.2565  0.0791  0.3356  1740.9185  0.202653 -425.414286 -425.403118 -425.402174 -425.451497  39.774 -2104.603690 -2118.036775 -2131.077667 -1951.701082
120626  gdb_120627                  CCC1(C)OC1COC       3.24881    0.783220    0.702310   2.3806   83.83 -0.2517  0.0832  0.3348  1740.0752  0.202119 -425.404549 -425.393391 -425.392446 -425.441832  39.301 -2098.493635 -2111.932995 -2124.973260 -1945.636208
120627  gdb_120628                  CCC1(O)CC1CCO       3.26334    0.724940    0.660840   1.6655   82.97 -0.2497  0.0732  0.3229  1787.6171  0.203183 -425.409077 -425.398090 -425.397145 -425.445495  40.085 -2101.334996 -2114.881660 -2127.921925 -1947.934773
120628  gdb_120629                  CCC1(O)CC1COC       3.35545    0.755870    0.690080   1.7459   83.94 -0.2494  0.0717  0.3211  1753.3424  0.202675 -425.400796 -425.389796 -425.388852 -425.437406  39.607 -2096.138594 -2109.677100 -2122.717992 -1942.858853
120629  gdb_120630                  CCCC1CC1(C)CC       4.16190    0.658180    0.627470   0.0856   97.67 -0.2536  0.0851  0.3388  1984.2420  0.250225 -353.562915 -353.551385 -353.550440 -353.599850  42.516 -2470.536191 -2487.297584 -2502.709832 -2291.230514
120630  gdb_120631                  CCCC1CC1(C)CO       4.28531    0.658900    0.628850   1.3440   90.61 -0.2581  0.0758  0.3339  1913.2986  0.226780 -389.484627 -389.473304 -389.472360 -389.521346  41.244 -2285.076534 -2300.190088 -2314.416972 -2118.750253
120631  gdb_120632                  CCCC1CC1(C)OC       4.20585    0.685330    0.650450   0.9898   90.86 -0.2422  0.0868  0.3291  1886.1559  0.225996 -389.478603 -389.467275 -389.466331 -389.515435  41.066 -2281.296419 -2296.406836 -2310.633720 -2115.041047
120632  gdb_120633                  CCCC1CC1(O)CC       4.50694    0.667460    0.640840   1.2976   90.56 -0.2495  0.0708  0.3203  1917.6054  0.226481 -389.490310 -389.479056 -389.478112 -389.526930  41.392 -2288.642667 -2303.799520 -2318.026404 -2122.254263
120633  gdb_120634                  CCCC1CC1(O)CO       4.67115    0.668370    0.641810   2.0002   83.62 -0.2387  0.0638  0.3025  1848.1757  0.203418 -425.412763 -425.401882 -425.400938 -425.449020  39.799 -2103.647994 -2117.261174 -2130.302066 -1950.146742
120634  gdb_120635                  CCCC1NC1(C)CO       4.32684    0.670080    0.634070   1.6484   87.04 -0.2411  0.0637  0.3048  1881.6119  0.215529 -405.529916 -405.518712 -405.517768 -405.566929  40.375 -2164.891617 -2179.190665 -2192.824553 -2005.127198
120635  gdb_120636                  CCCC1OC1(C)CC       4.30981    0.685740    0.649170   1.6017   90.58 -0.2532  0.0890  0.3422  1900.7624  0.225922 -389.494706 -389.483239 -389.482295 -389.532208  41.108 -2291.401197 -2306.424390 -2320.651274 -2125.566256
120636  gdb_120637                  CCCC1OC1(C)CO       4.38977    0.689060    0.652180   2.0088   83.08 -0.2554  0.0840  0.3394  1827.4012  0.203112 -425.417726 -425.406802 -425.405858 -425.454325  39.391 -2106.762321 -2120.348518 -2133.389410 -1953.475678
120637  gdb_120638                  CCCN1CC1(C)CO       4.27290    0.690550    0.658900   1.7217   87.01 -0.2255  0.0729  0.2984  1829.1611  0.215038 -405.522473 -405.511399 -405.510455 -405.558969  40.296 -2160.221068 -2174.601692 -2188.235580 -2000.132227
120638  gdb_120639                  CCOC1CC1(C)CC       3.57691    0.779880    0.751790   1.0245   90.50 -0.2313  0.0818  0.3131  1712.4512  0.226283 -389.482630 -389.471494 -389.470550 -389.519039  40.852 -2283.823398 -2299.054297 -2313.281181 -2117.302590
120639  gdb_120640                  CCOC1CC1(C)CO       3.62377    0.777480    0.749990   1.8254   83.20 -0.2372  0.0673  0.3045  1651.9609  0.202830 -425.403878 -425.392910 -425.391966 -425.440329  39.597 -2098.072576 -2111.631163 -2124.672055 -1944.693062
120640  gdb_120641                  CCOC1CC1(C)OC       3.67771    0.810220    0.781270   0.6421   83.83 -0.2333  0.0849  0.3182  1625.7876  0.202023 -425.397513 -425.386546 -425.385602 -425.433828  39.460 -2094.078482 -2107.637696 -2120.678588 -1940.613626
120641  gdb_120642                  CCOC1CC1(O)CC       3.65572    0.816460    0.773340   1.6391   83.40 -0.2233  0.0736  0.2969  1634.5358  0.202739 -425.408729 -425.397960 -425.397016 -425.444838  39.483 -2101.116623 -2114.800084 -2127.840976 -1947.522500
120642  gdb_120643                  CCOC1CC1(O)CO       3.67179    0.819670    0.774110   2.6073   76.01 -0.2341  0.0654  0.2995  1569.9004  0.179548 -461.330462 -461.319997 -461.319052 -461.366423  38.002 -1915.670143 -1927.766634 -1939.620906 -1775.098087
120643  gdb_120644                  COC1(C)CC1CCO       3.05706    0.793970    0.712120   2.1141   83.34 -0.2447  0.0830  0.3277  1694.9322  0.202679 -425.399712 -425.388635 -425.387691 -425.436310  39.722 -2095.458374 -2108.948562 -2121.989454 -1942.171103
120644  gdb_120645                  COCC1CC1(C)CO       4.43373    0.686500    0.654850   1.5781   84.18 -0.2488  0.0730  0.3218  1802.6551  0.202943 -425.396693 -425.385603 -425.384658 -425.433344  39.466 -2093.563924 -2107.045955 -2120.086220 -1940.309911
120645  gdb_120646                  COCC1CC1(C)OC       4.34916    0.716020    0.678810   1.5142   84.48 -0.2458  0.0829  0.3287  1774.7231  0.202242 -425.390318 -425.379257 -425.378313 -425.426947  39.255 -2089.563554 -2103.063783 -2116.104675 -1936.295736
120646  gdb_120647                  COCC1CC1(O)CO       3.51249    0.797880    0.755550   1.1925   76.95 -0.2402  0.0630  0.3032  1605.9488  0.179726 -461.325291 -461.314705 -461.313761 -461.361403  37.950 -1912.425294 -1924.445856 -1936.300756 -1771.947992
120647  gdb_120648                  COCC1NC1(C)CO       4.44764    0.691610    0.653920   2.4038   80.50 -0.2451  0.0606  0.3056  1786.9093  0.191579 -441.440886 -441.429889 -441.428945 -441.477812  38.641 -1972.691258 -1985.342467 -1997.790363 -1825.987184
120648  gdb_120649                  COCC1OC1(C)CO       4.57594    0.706100    0.665890   2.4617   76.56 -0.2565  0.0779  0.3343  1745.8185  0.179096 -461.327840 -461.317114 -461.316170 -461.364413  37.674 -1914.024814 -1925.957525 -1937.812425 -1773.836794
120649  gdb_120650                  OCCC1CC1(O)CO       4.79245    0.665240    0.639000   2.6417   76.25 -0.2407  0.0626  0.3033  1775.0742  0.179989 -461.332663 -461.321997 -461.321053 -461.368729  38.537 -1917.051290 -1929.021652 -1940.876552 -1776.545122
120650  gdb_120651                  CCCC1CC11CCC1       4.24659    0.722140    0.680630   0.0709   94.47 -0.2512  0.0914  0.3426  1810.9467  0.228525 -352.341267 -352.331147 -352.330203 -352.377106  37.837 -2331.792696 -2347.661771 -2361.888655 -2165.170231
120651  gdb_120652                  CCCC1CC11CCO1       4.32373    0.737040    0.694430   1.5872   87.12 -0.2199  0.0820  0.3019  1741.0526  0.204631 -388.263128 -388.253251 -388.252307 -388.298776  36.271 -2146.426537 -2160.670364 -2173.711256 -1992.799157
120652  gdb_120653                  CCCC1CC11COC1       4.17124    0.730310    0.683620   2.0033   86.86 -0.2389  0.0724  0.3113  1750.7057  0.204914 -388.258605 -388.248784 -388.247840 -388.294107  35.968 -2143.588314 -2157.867282 -2170.908174 -1989.869317
120653  gdb_120654                  CCCC1NC11COC1       4.54261    0.724730    0.682870   2.0146   83.55 -0.2412  0.0619  0.3031  1735.8436  0.193598 -404.303429 -404.293781 -404.292837 -404.338749  35.158 -2023.111606 -2036.609952 -2049.057848 -1875.655776
120654  gdb_120655                  CCCC1OC11CCC1       4.39278    0.748870    0.703750   1.6482   87.30 -0.2534  0.0795  0.3328  1734.6987  0.204690 -388.273557 -388.263798 -388.262853 -388.308843  36.251 -2152.970829 -2167.288702 -2180.328966 -1999.116290
120655  gdb_120656                  CCCC1OC11COC1       4.75333    0.732020    0.689550   2.0411   79.81 -0.2519  0.0707  0.3227  1706.6527  0.180801 -424.188444 -424.178880 -424.177936 -424.223815  34.470 -1963.228422 -1975.890927 -1987.745827 -1822.542160
120656  gdb_120657                  CCCN1CC12COC2       4.23066    0.772690    0.722470   1.9363   83.77 -0.2342  0.0697  0.3038  1661.2617  0.193074 -404.295358 -404.285735 -404.284791 -404.330570  35.093 -2018.046981 -2031.561015 -2044.008911 -1870.523380
120657  gdb_120658                  CCOC1CC11CCC1       2.79308    1.025480    0.872640   1.0299   87.37 -0.2314  0.0777  0.3091  1465.7018  0.204642 -388.258762 -388.249049 -388.248105 -388.293903  36.209 -2143.686833 -2158.033571 -2171.074463 -1989.741305
120658  gdb_120659                  CCOC1CC11CCO1       3.10389    0.974150    0.853270   1.5074   80.07 -0.2135  0.0705  0.2840  1453.8696  0.180615 -424.179200 -424.169655 -424.168710 -424.214444  34.703 -1957.427729 -1970.102156 -1981.956429 -1816.661773
120659  gdb_120660                  CCOC1CC11COC1       2.95525    0.987060    0.850040   1.5354   80.06 -0.2348  0.0751  0.3099  1450.3378  0.180953 -424.175292 -424.165819 -424.164875 -424.210395  34.368 -1954.975424 -1967.695032 -1979.549932 -1814.120989
120660  gdb_120661                  COCC1CC11CCC1       4.49796    0.752220    0.710660   1.0562   88.04 -0.2477  0.0846  0.3324  1701.3780  0.204815 -388.253447 -388.243605 -388.242661 -388.289041  36.007 -2140.351623 -2154.617412 -2167.658304 -1986.690356
120661  gdb_120662                  COCC1CC11CCO1       4.57342    0.769690    0.726300   2.4309   80.75 -0.2258  0.0799  0.3057  1631.4054  0.180907 -424.174864 -424.165259 -424.164315 -424.210322  34.429 -1954.706850 -1967.343626 -1979.198527 -1814.075181
120662  gdb_120663                  COCC1CC11COC1       4.43100    0.759990    0.713160   1.5037   80.45 -0.2427  0.0694  0.3121  1643.0670  0.181134 -424.170483 -424.160906 -424.159962 -424.205881  34.159 -1951.957733 -1964.612080 -1976.466980 -1811.288413
120663  gdb_120664                  COCC1NC11CCC1       2.82661    1.016460    0.858680   0.6625   83.75 -0.2375  0.0762  0.3137  1458.1687  0.193754 -404.299281 -404.289683 -404.288739 -404.334640  35.107 -2020.508699 -2034.038421 -2046.486317 -1873.077342
120664  gdb_120665                  COCC1NC11COC1       3.02429    0.969420    0.833220   2.1689   76.43 -0.2419  0.0607  0.3027  1447.7041  0.169880 -440.214715 -440.205328 -440.204384 -440.250010  33.334 -1831.109540 -1842.993933 -1854.255837 -1696.752961
120665  gdb_120666                  COCC1OC11CCC1       4.49649    0.774200    0.728560   2.4890   80.64 -0.2537  0.0697  0.3233  1642.5512  0.180678 -424.183525 -424.173964 -424.173020 -424.218820  34.525 -1960.141706 -1972.806092 -1984.660992 -1819.407752
120666  gdb_120667                  COCC1OC11COC1       4.95364    0.753500    0.711360   2.2431   73.28 -0.2556  0.0636  0.3192  1617.4996  0.156873 -460.098109 -460.088788 -460.087844 -460.133261  32.715 -1770.209164 -1781.246420 -1791.915328 -1642.500415
120667  gdb_120668                  OCCC1CC11CCC1       4.34469    0.720840    0.679100   1.2693   87.11 -0.2548  0.0816  0.3363  1737.4167  0.205186 -388.261426 -388.251546 -388.250602 -388.297000  36.539 -2145.358517 -2159.600461 -2172.641353 -1991.684701
120668  gdb_120669                  OCCC1CC11CCO1       4.41585    0.735760    0.692750   1.0985   79.81 -0.2222  0.0764  0.2986  1668.1636  0.181282 -424.183294 -424.173658 -424.172714 -424.218694  34.977 -1959.996751 -1972.614075 -1984.468975 -1819.328686
120669  gdb_120670                  OCCC1CC11COC1       4.27092    0.728410    0.681650   3.0087   79.56 -0.2402  0.0707  0.3110  1678.6199  0.181525 -424.178595 -424.169001 -424.168057 -424.213901  34.685 -1957.048086 -1969.691765 -1981.546665 -1816.321035
120670  gdb_120671                  OCCC1NC11CCC1       4.25687    0.738070    0.693840   1.9297   83.45 -0.2364  0.0810  0.3174  1692.5994  0.194186 -404.307974 -404.298375 -404.297431 -404.343126  35.642 -2025.963635 -2039.492729 -2051.940625 -1878.402383
120671  gdb_120672                  OCCC1NC11COC1       4.66718    0.716090    0.676160   1.1804   75.99 -0.2437  0.0576  0.3014  1671.2178  0.170321 -440.223611 -440.214222 -440.213278 -440.258727  33.854 -1836.691860 -1848.574998 -1859.836902 -1702.222957
120672  gdb_120673                  OCCC1OC11CCC1       4.48853    0.747350    0.701860   0.9139   79.93 -0.2564  0.0755  0.3318  1662.9883  0.181235 -424.193521 -424.183959 -424.183014 -424.228709  34.998 -1966.414286 -1979.078045 -1990.932317 -1825.613189
120673  gdb_120674                  OCCC1OC11COC1       4.86866    0.730180    0.687580   2.2435   72.50 -0.2534  0.0687  0.3220  1634.6468  0.157321 -460.108209 -460.098830 -460.097886 -460.143509  33.222 -1776.547005 -1787.547865 -1798.216773 -1648.931127
120674  gdb_120675                C1CC2(C1)CN2CCO       3.98753    0.838110    0.815590   2.9071   84.09 -0.2365  0.0788  0.3154  1522.9978  0.194223 -404.303376 -404.294127 -404.293183 -404.338049  34.930 -2023.078348 -2036.827071 -2049.274967 -1875.216520
120675  gdb_120676                C1C2(N1CCO)COC2       3.91883    0.838290    0.828430   2.1686   76.52 -0.2470  0.0617  0.3086  1467.7603  0.170372 -440.218715 -440.209691 -440.208747 -440.253251  33.185 -1833.619576 -1845.731755 -1856.993659 -1698.786717
120676  gdb_120677                   CC#CC1CC1CCO       2.29321    0.782060    0.619040   1.2977   89.35 -0.2258  0.0566  0.2824  1843.8291  0.180294 -387.051548 -387.040668 -387.039724 -387.089492  37.712 -2014.000803 -2025.838133 -2037.693033 -1875.185145
120677  gdb_120678                   CC#CC1CN1CCO       3.29596    0.757000    0.672480   1.7683   86.03 -0.2241  0.0380  0.2621  1725.8475  0.168820 -403.086353 -403.075833 -403.074889 -403.124342  36.484 -1887.237083 -1898.411135 -1909.673039 -1754.827036
120678  gdb_120679                   CC#CC1NC1CCO       2.41435    0.762450    0.614440   1.7886   85.72 -0.2344  0.0410  0.2754  1838.3307  0.169180 -403.092153 -403.081502 -403.080558 -403.129932  36.745 -1890.876635 -1901.968484 -1913.230388 -1758.334811
120679  gdb_120680                   CC#CC1OC1CCO       2.45030    0.770970    0.622920   2.4066   81.82 -0.2473  0.0257  0.2730  1803.8776  0.156336 -422.974987 -422.964429 -422.963485 -423.012749  36.018 -1829.624854 -1839.886508 -1850.555416 -1703.809927
120680  gdb_120681                   CCCC1CC1C#CC       2.25682    0.782540    0.618710   0.1923   96.53 -0.2244  0.0578  0.2822  1911.2949  0.203682 -351.131708 -351.120593 -351.119648 -351.170384  38.981 -2200.635157 -2214.102756 -2227.143020 -2049.163897
120681  gdb_120682                   CCCC1NC1C#CC       2.36731    0.770550    0.618000   1.1792   93.24 -0.2311  0.0454  0.2765  1899.2711  0.192412 -367.171714 -367.160780 -367.159836 -367.209870  38.070 -2077.135111 -2089.827108 -2102.275004 -1931.714920
120682  gdb_120683                   CCCC1OC1C#CC       2.40606    0.778490    0.626790   1.9554   89.30 -0.2434  0.0305  0.2739  1864.2261  0.179539 -387.054932 -387.044079 -387.043135 -387.093217  37.339 -2016.124294 -2027.978566 -2039.833466 -1877.522616
120683  gdb_120684                   CCCN1CC1C#CC       2.35419    0.809610    0.639200   1.4220   93.52 -0.2183  0.0428  0.2611  1840.5079  0.191913 -367.164839 -367.153929 -367.152985 -367.203273  38.003 -2072.820987 -2085.528044 -2097.975940 -1927.575244
120684  gdb_120685                   CCOC1CC1C#CC       2.23026    0.889670    0.679250   1.0346   90.00 -0.2246  0.0592  0.2838  1741.4490  0.179434 -387.047065 -387.036206 -387.035262 -387.085602  37.440 -2011.187680 -2023.038188 -2034.893088 -1872.744135
120685  gdb_120686                   COCC1CC1C#CC       2.42838    0.798060    0.638620   1.0512   89.96 -0.2294  0.0546  0.2840  1815.1864  0.179917 -387.043732 -387.032858 -387.031914 -387.082253  37.174 -2009.096193 -2020.937288 -2032.792188 -1870.642607
120686  gdb_120687                   COCC1NC1C#CC       2.56650    0.774590    0.627690   1.5199   86.47 -0.2357  0.0420  0.2777  1823.9403  0.168529 -403.082640 -403.071929 -403.070985 -403.120970  36.297 -1884.907142 -1895.961340 -1907.223244 -1752.711076
120687  gdb_120688                   COCC1OC1C#CC       2.61326    0.779350    0.633080   2.9775   82.50 -0.2470  0.0263  0.2733  1796.5604  0.155584 -422.964743 -422.954097 -422.953152 -423.003349  35.603 -1823.196652 -1833.403085 -1844.071366 -1697.911342
120688  gdb_120689                 CC(=O)C1CC1CCO       3.09086    0.805310    0.722670   2.7946   80.62 -0.2448 -0.0149  0.2300  1638.9184  0.180504 -424.234451 -424.224117 -424.223173 -424.270679  36.921 -1992.098229 -2004.277551 -2016.132451 -1851.949741
120689  gdb_120690                 CC(=O)C1CN1CCO       3.80110    0.855240    0.807440   3.1537   77.96 -0.2326 -0.0276  0.2050  1496.6448  0.168605 -440.265420 -440.255311 -440.254367 -440.301700  35.923 -1862.927384 -1874.358715 -1885.620619 -1729.188901
120690  gdb_120691                 CC(=O)C1NC1CCO       3.23078    0.804960    0.721570   3.8328   77.36 -0.2427 -0.0210  0.2216  1621.8832  0.168956 -440.270780 -440.260551 -440.259606 -440.307051  36.134 -1866.290832 -1877.646863 -1888.908139 -1732.546701
120691  gdb_120692                 CC(=O)C1OC1CCO       3.25470    0.819040    0.738080   3.2397   73.51 -0.2537 -0.0326  0.2211  1582.7839  0.156004 -460.152808 -460.142631 -460.141687 -460.189165  35.429 -1804.533279 -1815.033387 -1825.702295 -1677.580678
120692  gdb_120693                 CC(=O)N1CC1CCO       2.37902    1.289420    0.906480   5.0291   77.91 -0.2406  0.0008  0.2414  1319.6466  0.169395 -440.289516 -440.279716 -440.278772 -440.324986  35.090 -1878.047841 -1889.673072 -1900.934977 -1743.801075
120693  gdb_120694                 CCCC1CC1C(C)=O       3.02289    0.811210    0.726990   2.5419   88.17 -0.2397 -0.0097  0.2300  1703.6172  0.203713 -388.313834 -388.303204 -388.302260 -388.350377  38.278 -2178.245009 -2192.016321 -2205.057213 -2025.179248
120694  gdb_120695                 CCCC1CC1C(N)=O       3.05343    0.821580    0.734490   3.3028   84.38 -0.2436  0.0295  0.2730  1654.3812  0.193481 -404.384592 -404.374137 -404.373192 -404.420797  37.931 -2074.042119 -2087.034066 -2099.481334 -1927.141635
120695  gdb_120696                 CCCC1CN1C(C)=O       2.66042    1.009340    0.805160   3.1054   84.49 -0.2409  0.0133  0.2542  1523.4553  0.191992 -404.363728 -404.353141 -404.352197 -404.400321  37.383 -2060.949772 -2073.858887 -2086.306783 -1914.292761
120696  gdb_120697                 CCCC1CN1C(N)=O       2.70600    1.035700    0.821770   3.1807   80.52 -0.2430  0.0423  0.2853  1467.5063  0.182197 -420.429247 -420.419274 -420.418330 -420.464599  36.589 -1953.459362 -1965.864588 -1977.719488 -1812.400987
120697  gdb_120698                 CCCC1NC1C(C)=O       3.16013    0.809910    0.725440   3.7243   84.91 -0.2384 -0.0159  0.2225  1687.4789  0.192166 -404.350141 -404.339612 -404.338668 -404.386719  37.489 -2052.423807 -2065.369317 -2077.817213 -1905.757383
120698  gdb_120699                 CCCC1NC1C(N)=O       3.24914    0.816870    0.726730   4.5512   81.22 -0.2407  0.0228  0.2635  1644.0799  0.181751 -420.420958 -420.410448 -420.409504 -420.457603  37.253 -1948.257940 -1960.326193 -1972.181093 -1808.010934
120699  gdb_120700                 CCCC1OC1C(C)=O       2.84986    0.828560    0.771540   2.0250   80.06 -0.2466 -0.0240  0.2225  1611.8358  0.179152 -424.232479 -424.221961 -424.221017 -424.269286  36.890 -1990.860781 -2002.924642 -2014.779542 -1851.075621
120700  gdb_120701                 CCCC1OC1C(N)=O       2.98941    0.844070    0.777520   2.6699   76.16 -0.2474  0.0160  0.2634  1567.6634  0.169581 -440.308486 -440.298480 -440.297536 -440.344227  36.089 -1889.951686 -1901.447651 -1912.709555 -1755.874976
120701  gdb_120702                 CCCN1CC1C(C)=O       3.18416    0.836730    0.748930   1.6121   85.65 -0.2261 -0.0233  0.2028  1644.5650  0.191800 -404.344331 -404.333860 -404.332916 -404.380653  37.402 -2048.777979 -2061.759886 -2074.207782 -1901.950914
120702  gdb_120703                 CCCN1CC1C(N)=O       3.16080    0.852270    0.762580   2.6709   81.64 -0.2233  0.0156  0.2389  1589.7987  0.181541 -420.415984 -420.405636 -420.404692 -420.452081  37.081 -1945.136710 -1957.306620 -1969.161520 -1804.545829
120703  gdb_120704         CC[NH2+]C1CC1C([O-])=O       2.51207    1.102110    0.877750   6.2838   76.64 -0.2466  0.0261  0.2727  1384.7877  0.171165 -440.309032 -440.299761 -440.298816 -440.343842  34.067 -1890.294306 -1902.251490 -1913.512767 -1755.633385
120704  gdb_120705                 CCOC1CC1C(C)=O       2.66336    0.988160    0.857490   2.6756   81.05 -0.2390 -0.0065  0.2325  1482.9715  0.179190 -424.229216 -424.218771 -424.217826 -424.265944  36.803 -1988.813219 -2000.922888 -2012.777161 -1848.978486
120705  gdb_120706                 CCOC1CC1C(N)=O       2.22355    1.221600    0.952890   2.6480   76.32 -0.2386  0.0270  0.2655  1331.0457  0.169288 -440.297464 -440.287350 -440.286406 -440.333468  36.380 -1883.035282 -1894.463476 -1905.725380 -1749.123607
120706  gdb_120707         C[NH2+]CC1CC1C([O-])=O       2.47499    1.187430    0.914980   6.7719   76.67 -0.2374  0.0312  0.2687  1327.1518  0.171783 -440.301939 -440.292791 -440.291847 -440.336214  33.736 -1885.843385 -1897.877753 -1909.139657 -1750.846746
120707  gdb_120708         C[NH2+]CC1NC1C([O-])=O       2.60114    1.176980    0.913930   6.5688   73.54 -0.2390  0.0211  0.2602  1309.9033  0.160197 -456.346054 -456.337085 -456.336141 -456.380193  32.787 -1764.921773 -1776.179285 -1786.848193 -1636.217167
120708  gdb_120709         C[NH2+]CC1OC1C([O-])=O       2.62330    1.197370    0.931050   6.3022   69.61 -0.2512  0.0060  0.2573  1278.5936  0.147219 -476.225914 -476.216998 -476.216054 -476.260081  32.114 -1701.803780 -1712.205997 -1722.281909 -1579.854309
120709  gdb_120710                 COCC1CC1C(C)=O       3.25558    0.832260    0.748880   2.1862   81.50 -0.2413 -0.0144  0.2269  1614.5792  0.179924 -424.225413 -424.215003 -424.214059 -424.261899  36.502 -1986.426803 -1998.558434 -2010.413334 -1846.440212
120710  gdb_120711                 COCC1CC1C(N)=O       3.28788    0.844400    0.757020   3.3074   77.80 -0.2398  0.0264  0.2662  1564.7228  0.169340 -440.296810 -440.286260 -440.285315 -440.334330  36.298 -1882.624891 -1893.779491 -1905.040768 -1749.664519
120711  gdb_120712                 COCC1CN1C(C)=O       2.63173    1.176010    0.886810   3.1628   77.19 -0.2448  0.0075  0.2522  1348.5808  0.168164 -440.272484 -440.262119 -440.261174 -440.308987  35.728 -1867.360107 -1878.630797 -1889.892073 -1733.761559
120712  gdb_120713                 COCC1CN1C(N)=O       2.67837    1.207840    0.909620   3.6492   73.21 -0.2432  0.0362  0.2794  1293.6166  0.158311 -456.338322 -456.328526 -456.327582 -456.373680  34.965 -1760.069874 -1770.808435 -1781.477343 -1632.130201
120713  gdb_120714                 COCC1NC1C(C)=O       2.17577    1.166020    0.921370   2.9563   77.21 -0.2369 -0.0148  0.2221  1378.4849  0.168345 -440.262158 -440.251864 -440.250920 -440.298934  35.700 -1860.880450 -1872.195692 -1883.457596 -1727.453211
120714  gdb_120715                 COCC1NC1C(N)=O       2.61557    1.124440    0.852660   4.6033   73.15 -0.2298  0.0279  0.2577  1364.2912  0.159079 -456.333165 -456.323541 -456.322597 -456.368458  34.620 -1756.833810 -1767.680303 -1778.349211 -1628.853349
120715  gdb_120716                 COCC1OC1C(C)=O       2.97949    0.844670    0.793070   1.6313   73.59 -0.2503 -0.0277  0.2226  1536.8029  0.155123 -460.142237 -460.131929 -460.130985 -460.178980  35.174 -1797.899881 -1808.317786 -1818.986694 -1671.189499
120716  gdb_120717                 COCC1OC1C(N)=O       2.19721    1.304600    1.004320   2.0433   67.89 -0.2539  0.0101  0.2639  1226.5983  0.145804 -476.217762 -476.208009 -476.207064 -476.253131  34.422 -1696.688327 -1706.565319 -1716.640603 -1575.493121
120717  gdb_120718                 NC(=O)C1CC1CCO       3.11911    0.816760    0.730800   3.7023   76.81 -0.2486  0.0246  0.2732  1588.3739  0.170268 -440.305434 -440.295265 -440.294320 -440.341331  36.581 -1888.036529 -1899.430210 -1910.691486 -1754.057710
120718  gdb_120719                 NC(=O)C1CN1CCO       3.77525    0.870110    0.824270   4.3247   73.92 -0.2301  0.0112  0.2413  1441.9454  0.158296 -456.337164 -456.327150 -456.326206 -456.373285  35.623 -1759.343218 -1769.944983 -1780.613891 -1631.882335
120719  gdb_120720                 NC(=O)C1NC1CCO       3.30546    0.813690    0.726610   4.7218   73.85 -0.2423  0.0210  0.2633  1577.4137  0.158399 -456.340123 -456.329917 -456.328973 -456.376351  35.947 -1761.200017 -1771.681300 -1782.350208 -1633.806278
120720  gdb_120721                 NC(=O)C1OC1CCO       3.05558    0.833730    0.770220   2.3147   68.76 -0.2524  0.0099  0.2623  1509.3320  0.146306 -476.227917 -476.218209 -476.217265 -476.263361  34.741 -1703.060681 -1712.965911 -1723.041823 -1581.912538
120721  gdb_120722                 NC(=O)N1CC1CCO       2.44651    1.312310    0.926040   5.5344   73.72 -0.2350  0.0282  0.2632  1269.2915  0.159447 -456.355178 -456.345901 -456.344957 -456.389806  34.398 -1770.647165 -1781.711404 -1792.380312 -1642.249411
120722  gdb_120723         [NH3+]CCC1CC1C([O-])=O       1.75831    1.298950    0.930760   3.1454   78.57 -0.2560 -0.0065  0.2495  1369.6753  0.166532 -440.287822 -440.276133 -440.275188 -440.325832  40.299 -1876.984841 -1887.424708 -1898.685984 -1744.331948
120723  gdb_120724         [NH3+]CCC1NC1C([O-])=O       2.62381    1.249870    1.047680   6.5206   72.43 -0.2411  0.0219  0.2630  1202.9717  0.161016 -456.349898 -456.341204 -456.340259 -456.383302  32.858 -1767.333918 -1778.763994 -1789.432275 -1638.168093
120724  gdb_120725         [NH3+]CCC1OC1C([O-])=O       2.69751    1.263070    1.070280   6.0664   68.59 -0.2516  0.0087  0.2603  1172.5666  0.148135 -476.232425 -476.223824 -476.222880 -476.265721  32.171 -1705.889492 -1716.489374 -1726.565286 -1583.393460
120725  gdb_120726         [NH3+]CCN1CC1C([O-])=O       2.37762    1.398210    1.022180   5.6281   72.35 -0.2321  0.0211  0.2532  1194.6703  0.160277 -456.340429 -456.331626 -456.330682 -456.374214  32.878 -1761.392035 -1772.753713 -1783.422621 -1632.465291
120726  gdb_120727                  CC(C)C1CC1CCO       2.41018    0.865660    0.709960   1.3434   89.98 -0.2617  0.0761  0.3377  1711.7786  0.227156 -389.480705 -389.469588 -389.468644 -389.517372  40.854 -2282.615443 -2297.858264 -2312.085148 -2116.256532
120727  gdb_120728                  CC(C)C1CN1CCO       2.80767    0.914910    0.771960   3.0346   87.07 -0.2344  0.0772  0.3116  1586.3354  0.215998 -405.518946 -405.508355 -405.507411 -405.554808  39.292 -2158.007844 -2172.691554 -2186.325442 -1997.521162
120728  gdb_120729                  CC(C)C1OC1CCO       2.53588    0.848910    0.713140   2.8250   82.60 -0.2577  0.0700  0.3277  1681.5204  0.203033 -425.408511 -425.397546 -425.396601 -425.445557  39.254 -2100.979826 -2114.540295 -2127.580560 -1947.973679
120729  gdb_120730                  CC(C)N1CC1CCO       2.60162    0.880490    0.730240   0.8384   87.22 -0.2219  0.0747  0.2966  1653.3635  0.215058 -405.516720 -405.505725 -405.504780 -405.553448  40.057 -2156.611009 -2171.041205 -2184.674466 -1996.667750
120730  gdb_120731                  CC(O)C1CC1CCO       3.02486    0.749090    0.661310   2.5474   82.89 -0.2562  0.0764  0.3326  1776.0078  0.203524 -425.406886 -425.395882 -425.394937 -425.443756  39.711 -2099.960124 -2113.496120 -2126.536385 -1946.843535
120731  gdb_120732                  CC(O)C1CN1CCO       3.55384    0.827360    0.722300   2.7044   79.64 -0.2319  0.0669  0.2988  1615.0955  0.192245 -441.443307 -441.432767 -441.431823 -441.479689  38.364 -1974.210457 -1987.148438 -1999.596334 -1827.165018
120732  gdb_120733                  CC(O)C1NC1CCO       3.12306    0.731860    0.664240   3.1311   79.62 -0.2457  0.0711  0.3168  1768.0958  0.192219 -441.449799 -441.438889 -441.437944 -441.486990  38.877 -1978.284246 -1990.990048 -2003.437317 -1831.746462
120733  gdb_120734                  CC(O)C1OC1CCO       3.18167    0.731130    0.679630   0.5018   76.05 -0.2636  0.0697  0.3332  1735.7408  0.179333 -461.332959 -461.322112 -461.321168 -461.370395  38.130 -1917.237033 -1929.093815 -1940.948715 -1777.590552
120734  gdb_120735                  CCCC1CC1C(C)C       2.88890    0.733930    0.658730   0.1029   97.28 -0.2614  0.0873  0.3486  1910.9520  0.250600 -353.561452 -353.550090 -353.549146 -353.598334  42.086 -2469.618145 -2486.484960 -2501.897836 -2290.279211
120735  gdb_120736                  CCCC1CC1C(C)O       3.22428    0.760730    0.685640   1.4501   90.14 -0.2566  0.0766  0.3332  1802.3707  0.227387 -389.486355 -389.475358 -389.474414 -389.523096  40.657 -2286.160869 -2301.478991 -2315.705875 -2119.848394
120736  gdb_120737                  CCCC1NC1C(C)O       3.47082    0.773960    0.701580   2.7223   86.77 -0.2472  0.0673  0.3145  1751.3200  0.216798 -405.534609 -405.524072 -405.523128 -405.570637  39.107 -2167.836517 -2182.554113 -2196.188001 -2007.454002
120737  gdb_120738                  CCCC1OC1C(C)C       3.02670    0.729960    0.679730   1.6391   90.27 -0.2556  0.0878  0.3434  1860.5831  0.226555 -389.489790 -389.478606 -389.477662 -389.526826  40.509 -2288.316363 -2303.517141 -2317.744025 -2122.189002
120738  gdb_120739                  CCCC1OC1C(C)O       3.53691    0.788330    0.712650   1.7472   83.04 -0.2604  0.0848  0.3452  1714.1029  0.203640 -425.416571 -425.405987 -425.405043 -425.452907  38.665 -2106.037548 -2119.837099 -2132.877991 -1952.585870
120739  gdb_120740                  CCCN1CC1C(C)O       3.27543    0.790730    0.715670   1.5892   87.15 -0.2169  0.0718  0.2887  1730.3154  0.215548 -405.520152 -405.509304 -405.508360 -405.556547  39.776 -2158.764619 -2173.287060 -2186.920948 -1998.612400
120740  gdb_120741                  CCOC1CC1C(C)C       2.34023    0.966830    0.791310   0.9539   90.61 -0.2341  0.0791  0.3132  1620.8036  0.226348 -389.479664 -389.468563 -389.467619 -389.516476  40.581 -2281.962206 -2297.215068 -2311.441952 -2115.694284
120741  gdb_120742                  CCOC1CC1C(C)O       3.01592    0.865130    0.785660   2.0930   83.14 -0.2383  0.0780  0.3163  1593.6379  0.202989 -425.403405 -425.392601 -425.391657 -425.440090  39.349 -2097.775765 -2111.437263 -2124.478155 -1944.543087
120742  gdb_120743                  COCC1CC1C(C)C       3.04192    0.761900    0.682770   0.9862   90.90 -0.2484  0.0834  0.3318  1805.1882  0.226760 -389.473674 -389.462530 -389.461586 -389.510532  40.305 -2278.203427 -2293.429306 -2307.656190 -2111.964371
120743  gdb_120744                  COCC1CC1C(C)O       3.46484    0.784560    0.707310   1.3022   83.72 -0.2417  0.0730  0.3146  1705.6873  0.203580 -425.398911 -425.388136 -425.387191 -425.435479  38.900 -2094.955739 -2108.635435 -2121.675700 -1941.649643
120744  gdb_120745                  COCC1CN1C(C)C       2.28585    1.047930    0.929280   1.9967   87.37 -0.2170  0.0743  0.2913  1470.1059  0.214957 -405.509944 -405.499050 -405.498106 -405.546167  39.426 -2152.359008 -2166.852583 -2180.486471 -1992.098857
120745  gdb_120746                  COCC1NC1C(C)C       3.17485    0.748160    0.678530   1.2822   87.52 -0.2447  0.0790  0.3237  1804.0022  0.215454 -405.517198 -405.506176 -405.505232 -405.554076  39.462 -2156.910958 -2171.324212 -2184.958100 -1997.061825
120746  gdb_120747                  COCC1NC1C(C)O       3.76499    0.783600    0.713920   2.0195   80.32 -0.2464  0.0682  0.3146  1677.1361  0.192748 -441.446201 -441.435818 -441.434874 -441.482325  37.450 -1976.026469 -1989.062968 -2001.510864 -1828.819132
120747  gdb_120748                  COCC1OC1C(C)C       3.22355    0.749180    0.687360   2.5049   83.71 -0.2539  0.0814  0.3354  1779.7972  0.202464 -425.400023 -425.389007 -425.388063 -425.437191  38.819 -2095.653529 -2109.181996 -2122.222888 -1942.723938
120748  gdb_120749                  COCC1OC1C(C)O       3.84256    0.794680    0.721900   1.8056   76.61 -0.2534  0.0780  0.3314  1647.0067  0.179736 -461.326866 -461.316501 -461.315557 -461.363022  36.940 -1913.413620 -1925.572862 -1937.427762 -1772.963929
120749  gdb_120750                  CCCC1CC1C1CC1       3.31331    0.721670    0.642600   0.0951   94.66 -0.2425  0.0887  0.3311  1882.3106  0.228493 -352.336377 -352.326069 -352.325125 -352.372728  38.375 -2328.724177 -2344.475280 -2358.702165 -2162.422997
120750  gdb_120751                  CCCC1CC1C1CO1       3.11388    0.848150    0.742640   1.6225   86.59 -0.2602  0.0876  0.3478  1643.6291  0.204978 -388.260841 -388.250955 -388.250011 -388.296442  36.347 -2144.991424 -2159.229604 -2172.270496 -1991.334551
120751  gdb_120752                  CCCC1CC1N1CC1       3.35116    0.764270    0.680810   1.0802   91.87 -0.2310  0.0875  0.3185  1783.4065  0.216623 -368.372090 -368.362006 -368.361062 -368.408037  37.323 -2202.530235 -2217.532720 -2231.166608 -2042.352915
120752  gdb_120753                  CCCC1CN1C1CC1       3.30717    0.808260    0.718590   1.2346   90.42 -0.2080  0.0895  0.2975  1706.0494  0.216763 -368.367531 -368.357501 -368.356557 -368.403361  37.428 -2199.669421 -2214.705792 -2228.339680 -2039.418683
120753  gdb_120754                  CCCC1NC1C1CN1       3.22339    0.846580    0.751000   2.7402   86.54 -0.2321  0.0691  0.3012  1633.1012  0.206747 -384.423761 -384.413987 -384.413043 -384.459265  36.079 -2086.350081 -2100.657914 -2113.698806 -1932.272148
120754  gdb_120755                  CCCC1NC1C1CO1       3.69568    0.706950    0.640070   2.5404   83.86 -0.2458  0.0727  0.3185  1820.2226  0.193302 -404.302439 -404.292538 -404.291594 -404.338564  35.743 -2022.490372 -2035.829959 -2048.277855 -1875.539687
120755  gdb_120756                  CCCC1OC1C1CC1       3.76351    0.705410    0.651690   1.7233   87.86 -0.2524  0.0884  0.3407  1847.0035  0.204631 -388.264759 -388.254739 -388.253795 -388.300839  36.689 -2147.450005 -2161.604098 -2174.644990 -1994.093708
120756  gdb_120757                  CCCC1OC1C1CN1       3.22112    0.872830    0.771050   1.6961   82.76 -0.2438  0.0861  0.3299  1585.7999  0.193986 -404.306088 -404.296420 -404.295476 -404.341432  35.343 -2024.780153 -2038.265949 -2050.713845 -1877.339383
120757  gdb_120758                  CCCC1OC1C1CO1       3.07429    0.903180    0.783680   1.7718   79.76 -0.2627  0.0772  0.3399  1550.1661  0.180824 -424.185481 -424.175816 -424.174871 -424.221093  34.727 -1961.369113 -1973.968239 -1985.822512 -1820.834080
120758  gdb_120759                  CCCN1CC1C1CN1       3.48964    0.755560    0.668620   0.6827   88.12 -0.2210  0.0774  0.2983  1771.6900  0.205622 -384.411103 -384.401153 -384.400209 -384.446989  36.389 -2078.407072 -2092.604463 -2105.645355 -1924.568848
120759  gdb_120760                  CCCN1CC1C1CO1       3.26063    0.871530    0.764840   1.4631   83.51 -0.2243  0.0887  0.3130  1587.7704  0.193097 -404.293679 -404.283934 -404.282990 -404.329122  35.451 -2016.993394 -2030.430871 -2042.878767 -1869.614747
120760  gdb_120761                  CCOC1CC1C1CC1       3.12482    0.830600    0.724490   0.9977   88.22 -0.2399  0.0884  0.3284  1685.5541  0.204437 -388.255320 -388.245337 -388.244393 -388.291249  36.774 -2141.526947 -2155.704258 -2168.745150 -1988.075896
120761  gdb_120762                  CCOC1CC1C1CO1       3.24889    0.823420    0.720980   2.3854   80.85 -0.2502  0.0844  0.3347  1639.8601  0.180519 -424.178335 -424.168599 -424.167655 -424.214162  35.021 -1956.884934 -1969.439507 -1981.294407 -1816.484815
120762  gdb_120763                  CCOC1CC1N1CC1       2.95970    1.057950    0.940310   2.0477   83.32 -0.2089  0.0792  0.2881  1375.7904  0.192996 -404.281107 -404.271504 -404.270560 -404.316261  35.676 -2009.104350 -2022.630934 -2035.078830 -1861.544354
120763  gdb_120764                  COCC1CC1C1CC1       3.51378    0.749390    0.667710   1.0051   88.21 -0.2467  0.0856  0.3323  1773.2667  0.204689 -388.248641 -388.238567 -388.237623 -388.284931  36.575 -2137.335815 -2151.456022 -2164.496914 -1984.111294
120764  gdb_120765                  COCC1CC1C1CO1       3.30351    0.878550    0.772950   1.7023   80.15 -0.2453  0.0869  0.3322  1546.3699  0.181167 -424.172972 -424.163320 -424.162376 -424.208463  34.569 -1953.519603 -1966.126887 -1977.981787 -1812.908642
120765  gdb_120766                  COCC1CC1N1CC1       3.58417    0.789500    0.706990   1.5011   85.34 -0.2321  0.0860  0.3181  1681.6783  0.192901 -404.284392 -404.274558 -404.273614 -404.320187  35.511 -2011.165717 -2024.547347 -2036.995243 -1864.007954
120766  gdb_120767                  COCC1CN1C1CC1       2.55327    1.065340    0.886860   2.0504   84.61 -0.2211  0.0801  0.3013  1433.9162  0.193037 -404.284247 -404.274514 -404.273569 -404.319543  35.579 -2011.074729 -2024.519737 -2036.967005 -1863.603839
120767  gdb_120768                  COCC1NC1C1CC1       2.54615    0.950400    0.750150   0.5046   84.20 -0.2402  0.0757  0.3159  1591.8796  0.193527 -404.291512 -404.281638 -404.280693 -404.327716  35.655 -2015.633582 -2028.990111 -2041.437379 -1868.732470
120768  gdb_120769                  COCC1NC1C1CN1       2.92894    0.963670    0.820790   2.0826   79.74 -0.2341  0.0676  0.3017  1480.8788  0.183051 -420.334818 -420.325305 -420.324360 -420.370281  34.267 -1894.204315 -1906.898195 -1918.752467 -1753.215593
120769  gdb_120770                  COCC1NC1C1CO1       4.22817    0.758720    0.709350   1.3596   76.50 -0.2433  0.0693  0.3126  1625.1115  0.169661 -440.212819 -440.203203 -440.202259 -440.248753  33.966 -1829.919783 -1841.660476 -1852.922380 -1695.964182
120770  gdb_120771                  COCC1OC1C1CC1       4.01360    0.722710    0.662860   2.6126   81.18 -0.2525  0.0844  0.3369  1763.2339  0.180518 -424.175030 -424.165194 -424.164250 -424.211139  35.000 -1954.811017 -1967.302838 -1979.157738 -1814.587856
120771  gdb_120772                  COCC1OC1C1CN1       3.16178    0.923030    0.803800   0.8778   76.00 -0.2463  0.0728  0.3190  1490.7204  0.170130 -440.215774 -440.206296 -440.205352 -440.251286  33.605 -1831.774072 -1843.601362 -1854.863266 -1697.553662
120772  gdb_120773                  COCC1OC1C1CO1       3.33302    0.916570    0.797280   2.0762   73.12 -0.2500  0.0687  0.3187  1478.3649  0.156917 -460.096156 -460.086727 -460.085783 -460.131585  32.983 -1768.983639 -1779.953124 -1790.622032 -1641.448710
120773  gdb_120774                  OCCC1CC1C1CC1       3.37860    0.720790    0.641730   1.3225   87.37 -0.2449  0.0804  0.3252  1810.3994  0.205095 -388.256587 -388.246496 -388.245552 -388.292792  37.098 -2142.322001 -2156.431541 -2169.472433 -1989.044143
120774  gdb_120775                  OCCC1CC1C1CO1       3.17389    0.842760    0.739450   2.6653   78.98 -0.2520  0.0822  0.3341  1578.1254  0.181791 -424.181555 -424.171971 -424.171027 -424.216823  34.995 -1958.905513 -1971.555467 -1983.410367 -1818.154617
120775  gdb_120776                  OCCC1CC1N1CC1       3.42413    0.762880    0.679600   1.6717   84.59 -0.2322  0.0817  0.3139  1713.5489  0.193282 -404.292058 -404.282213 -404.281268 -404.327733  36.034 -2015.976201 -2029.350928 -2041.798197 -1868.743137
120776  gdb_120777                  OCCC1CN1C1CC1       3.37022    0.808260    0.718730   1.6470   83.25 -0.2103  0.0774  0.2877  1636.2269  0.193299 -404.287388 -404.277558 -404.276614 -404.323098  36.169 -2013.045734 -2026.429874 -2038.877770 -1865.834633
120777  gdb_120778                  OCCC1NC1C1CN1       3.28400    0.841420    0.747440   2.8692   78.96 -0.2361  0.0648  0.3009  1568.0511  0.183567 -420.344123 -420.334646 -420.333702 -420.379278  34.732 -1900.043286 -1912.759756 -1924.614656 -1758.861291
120778  gdb_120779                  OCCC1NC1C1CO1       3.80451    0.697110    0.633420   1.2340   76.31 -0.2472  0.0683  0.3155  1758.5814  0.170073 -440.222591 -440.212975 -440.212031 -440.258412  34.420 -1836.051801 -1847.792494 -1859.054398 -1702.025291
120779  gdb_120780                  OCCC1OC1C1CC1       3.83442    0.705040    0.651000   0.8067   80.52 -0.2553  0.0785  0.3338  1773.9395  0.181220 -424.184725 -424.174927 -424.173982 -424.220608  35.412 -1960.894716 -1973.410383 -1985.264656 -1820.529738
120780  gdb_120781                  OCCC1OC1C1CN1       3.29975    0.863400    0.764650   1.8171   75.25 -0.2482  0.0743  0.3225  1526.0376  0.170680 -440.226141 -440.216731 -440.215787 -440.261321  34.037 -1838.279458 -1850.149418 -1861.411322 -1703.850715
120781  gdb_120782                  OCCC1OC1C1CO1       3.13337    0.897650    0.780410   2.6575   72.19 -0.2593  0.0703  0.3296  1486.2914  0.157649 -460.105786 -460.096418 -460.095474 -460.141041  33.380 -1775.026551 -1786.034314 -1796.703222 -1647.382435
120782  gdb_120783                  OCCN1CC1C1CC1       3.76976    0.791600    0.728910   3.0464   84.43 -0.2324  0.0820  0.3145  1631.6322  0.194056 -404.296063 -404.286566 -404.285622 -404.331383  35.429 -2018.489375 -2032.082475 -2044.530371 -1871.033545
120783  gdb_120784                  OCCN1CC1C1CN1       3.89581    0.779720    0.722880   1.4758   80.97 -0.2339  0.0700  0.3040  1614.1846  0.182880 -420.335259 -420.325920 -420.324976 -420.370441  34.447 -1894.481046 -1907.284113 -1919.139013 -1753.315994
120784  gdb_120785                  OCCN1CC1C1CO1       4.21624    0.848610    0.791610   3.5183   76.35 -0.2390  0.0780  0.3170  1481.6378  0.170370 -440.217911 -440.208771 -440.207827 -440.252617  33.518 -1833.115059 -1845.154446 -1856.416351 -1698.388877
120785  gdb_120786                   CCCC1CC1CC#C       4.36219    0.618040    0.581030   0.8943   93.07 -0.2549  0.0584  0.3132  1992.0451  0.203690 -351.116018 -351.105390 -351.104446 -351.152531  38.897 -2190.789541 -2204.562736 -2217.603628 -2037.960979
120786  gdb_120787                   CCCC1CC1CC#N       4.31866    0.619500    0.582380   4.3384   87.85 -0.2867  0.0385  0.3252  1953.8646  0.193520 -367.225207 -367.214964 -367.214020 -367.261569  36.748 -2110.702450 -2123.828056 -2136.275952 -1964.156508
120787  gdb_120788                   CCCC1CN1CC#C       2.31268    0.979670    0.788430   1.0333   88.17 -0.2261  0.0394  0.2655  1558.7194  0.191897 -367.146625 -367.136196 -367.135252 -367.182744  37.958 -2061.391538 -2074.400427 -2086.848323 -1914.693111
120788  gdb_120789                   CCCC1CN1CC#N       4.70624    0.634280    0.594800   5.0265   84.83 -0.2485  0.0268  0.2754  1896.9608  0.181523 -383.254388 -383.244284 -383.243340 -383.290670  35.844 -1980.409619 -1992.733268 -2004.588168 -1840.190850
120789  gdb_120790                   CCCC1NC1CC#N       4.55779    0.621800    0.590090   4.6879   84.70 -0.2624  0.0377  0.3002  1923.6070  0.182192 -383.268725 -383.258607 -383.257663 -383.305226  35.882 -1989.406215 -2001.721080 -2013.575980 -1849.324871
120790  gdb_120791                   CCCC1OC1CC#C       4.49160    0.635160    0.606060   1.9893   86.19 -0.2582  0.0517  0.3100  1910.7941  0.179544 -387.042462 -387.032044 -387.031099 -387.079082  37.290 -2008.299256 -2020.426495 -2032.280768 -1868.652776
120791  gdb_120792                   CCCC1OC1CC#N       4.45837    0.636150    0.606130   5.1213   81.05 -0.2807  0.0301  0.3108  1875.9738  0.169324 -403.150080 -403.140042 -403.139098 -403.186521  35.178 -1927.226349 -1938.702861 -1949.964765 -1793.844918
120792  gdb_120793                   CCCN1CC1CC#C       2.32745    0.914760    0.711340   1.1409   88.88 -0.2263  0.0510  0.2773  1662.8437  0.191774 -367.150314 -367.139898 -367.138954 -367.186630  37.951 -2063.706419 -2076.723465 -2089.171361 -1917.131611
120793  gdb_120794                   CCCN1CC1CC#N       2.34845    0.916570    0.712600   4.0433   83.96 -0.2407  0.0302  0.2709  1632.9374  0.181550 -383.258395 -383.248342 -383.247397 -383.294622  35.845 -1982.924047 -1995.279700 -2007.133972 -1842.670766
120794  gdb_120795                   CCOC1CC1CC#C       3.70129    0.729580    0.665660   1.5830   86.20 -0.2464  0.0613  0.3077  1753.5347  0.179547 -387.035811 -387.025489 -387.024545 -387.072122  37.302 -2004.125694 -2016.313174 -2028.168074 -1864.285313
120795  gdb_120796                   CCOC1CC1CC#N       3.60829    0.739640    0.672450   4.7487   81.05 -0.2606  0.0417  0.3023  1707.9066  0.169414 -403.145263 -403.135341 -403.134397 -403.181356  35.138 -1924.203638 -1935.752941 -1947.014845 -1790.603834
120796  gdb_120797                   COCC1CC1CC#C       4.74640    0.634980    0.599530   1.0302   86.63 -0.2528  0.0543  0.3070  1888.4232  0.179777 -387.027881 -387.017443 -387.016499 -387.064477  37.132 -1999.149548 -2011.264236 -2023.119136 -1859.488007
120797  gdb_120798                   COCC1CC1CC#N       4.71053    0.635910    0.600770   4.1505   81.42 -0.2631  0.0340  0.2971  1851.2538  0.169592 -403.136597 -403.126540 -403.125596 -403.173043  34.993 -1918.765645 -1930.230234 -1941.492138 -1785.387352
120798  gdb_120799                   COCC1CN1CC#C       2.84302    0.927730    0.782180   2.6634   82.94 -0.2262  0.0527  0.2789  1517.0561  0.168188 -403.059265 -403.049163 -403.048218 -403.095050  36.069 -1870.239119 -1881.675470 -1892.936747 -1736.446042
120799  gdb_120800                   COCC1CN1CC#N       2.85017    0.932290    0.783210   6.0057   77.80 -0.2458  0.0321  0.2779  1484.6588  0.157962 -419.167832 -419.158110 -419.157166 -419.203446  33.955 -1789.761717 -1800.547342 -1811.216250 -1662.238711
120800  gdb_120801                   COCC1NC1CC#C       5.20323    0.628900    0.596000   1.4780   83.33 -0.2482  0.0536  0.3018  1881.3389  0.168470 -403.070720 -403.060438 -403.059494 -403.107187  36.274 -1877.427234 -1888.750634 -1900.012538 -1744.062119
120801  gdb_120802                   COCC1NC1CC#N       5.17717    0.629450    0.597000   4.4571   78.16 -0.2646  0.0328  0.2975  1844.5316  0.158255 -419.179175 -419.169271 -419.168327 -419.215498  34.146 -1796.879552 -1807.550970 -1818.219878 -1669.801449
120802  gdb_120803                   COCC1OC1CC#C       5.19040    0.639250    0.608300   2.6256   79.59 -0.2591  0.0463  0.3054  1842.1209  0.155457 -422.952352 -422.942118 -422.941174 -422.988999  35.584 -1815.421188 -1825.886155 -1836.555063 -1688.906588
120803  gdb_120804                   COCC1OC1CC#N       5.16733    0.639310    0.607930   5.2850   74.47 -0.2708  0.0246  0.2953  1808.3414  0.145217 -439.059486 -439.049629 -439.048685 -439.095969  33.483 -1734.044565 -1743.856924 -1753.932836 -1613.804428
120804  gdb_120805                   OCCC1CC1CC#C       4.46829    0.616560    0.579620   1.8072   85.67 -0.2560  0.0579  0.3139  1918.7503  0.180268 -387.036174 -387.025754 -387.024810 -387.072563  37.622 -2004.353480 -2016.479464 -2028.334364 -1864.562045
120805  gdb_120806                   OCCC1CC1CC#N       4.41516    0.618490    0.581330   4.7769   80.48 -0.2734  0.0379  0.3114  1879.8166  0.170094 -403.145244 -403.135210 -403.134266 -403.181475  35.471 -1924.191715 -1935.670737 -1946.932641 -1790.678508
120806  gdb_120807                   OCCC1CN1CC#C       2.34545    0.982670    0.792020   1.5205   81.08 -0.2286  0.0393  0.2678  1491.3963  0.168526 -403.066233 -403.056032 -403.055088 -403.102178  36.649 -1874.611601 -1885.985830 -1897.247734 -1740.918926
120807  gdb_120808                   OCCC1CN1CC#N       4.81391    0.633420    0.593800   5.3813   77.52 -0.2512  0.0259  0.2771  1823.1692  0.158040 -419.174034 -419.164127 -419.163182 -419.210221  34.577 -1793.653528 -1804.323063 -1814.991344 -1666.490084
120808  gdb_120809                   OCCC1NC1CC#C       4.70053    0.619640    0.587850   2.2650   82.48 -0.2464  0.0573  0.3037  1886.8550  0.168931 -403.079741 -403.069427 -403.068483 -403.116307  36.772 -1883.087993 -1894.391313 -1905.653217 -1749.785001
120809  gdb_120810                   OCCC1NC1CC#N       4.66030    0.621030    0.589180   4.9120   77.32 -0.2659  0.0368  0.3027  1849.0628  0.158736 -419.188503 -419.178579 -419.177634 -419.224890  34.627 -1802.732956 -1813.391823 -1824.060104 -1675.695014
120810  gdb_120811                   OCCC1OC1CC#C       4.59098    0.634510    0.605520   1.4129   78.77 -0.2601  0.0507  0.3109  1836.5073  0.156121 -422.962348 -422.952139 -422.951195 -422.998885  36.011 -1821.693768 -1832.174423 -1842.843331 -1695.110142
120811  gdb_120812                   OCCC1OC1CC#N       4.55905    0.635440    0.605430   4.8171   73.67 -0.2782  0.0290  0.3073  1802.0510  0.145885 -439.069842 -439.060014 -439.059070 -439.106191  33.901 -1740.543049 -1750.373605 -1760.449517 -1620.218825
120812  gdb_120813                   OCCN1CC1CC#C       2.55286    0.946610    0.773160   2.9126   81.77 -0.2408  0.0446  0.2854  1511.4903  0.169125 -403.074447 -403.064659 -403.063715 -403.110005  35.965 -1879.765960 -1891.399350 -1902.661254 -1745.830439
120813  gdb_120814                   OCCN1CC1CC#N       2.63000    0.930320    0.767060   5.0013   76.86 -0.2537  0.0235  0.2772  1493.8567  0.158805 -419.181576 -419.172122 -419.171178 -419.217083  33.942 -1798.386201 -1809.339998 -1820.008906 -1670.796051
120814  gdb_120815                   CCCC1CC1CC=O       4.07221    0.591850    0.550330   3.0155   88.30 -0.2434 -0.0179  0.2256  2061.6004  0.203669 -388.294675 -388.284054 -388.283110 -388.331869  37.652 -2166.222564 -2179.999524 -2193.040416 -2013.565312
120815  gdb_120816                   CCCC1CC1NC=O       2.38045    0.924130    0.742690   3.4223   83.73 -0.2455  0.0276  0.2731  1616.9128  0.193359 -404.367363 -404.357079 -404.356134 -404.403827  36.812 -2063.230767 -2076.330017 -2088.777286 -1916.492807
120816  gdb_120817                   CCCC1CC1OC=O       3.08827    0.721070    0.630980   3.9074   80.98 -0.2735  0.0033  0.2768  1818.5400  0.180415 -424.238683 -424.228499 -424.227555 -424.275253  35.789 -1994.753847 -2007.027296 -2018.882196 -1854.819968
120817  gdb_120818                   CCCC1CN1CC=O       3.90488    0.623600    0.573250   3.1482   84.52 -0.2378 -0.0217  0.2160  1978.8887  0.191532 -404.327767 -404.317264 -404.316320 -404.364865  36.833 -2038.383920 -2051.345746 -2063.793642 -1892.043801
120818  gdb_120819                   CCCC1NC1CC=O       4.27362    0.598140    0.563990   3.2642   85.05 -0.2391 -0.0186  0.2206  2014.6148  0.192344 -404.338704 -404.328193 -404.327249 -404.376125  36.807 -2045.246986 -2058.203792 -2070.651688 -1899.109553
120819  gdb_120820                   CCCC1OC1CC=O       4.22066    0.611520    0.578380   3.2038   81.28 -0.2505 -0.0256  0.2250  1965.4354  0.179491 -424.221171 -424.210743 -424.209799 -424.258481  36.106 -1983.764909 -1995.885246 -2007.740146 -1844.295387
120820  gdb_120821                   CCCN1CC1CC=O       2.18721    0.929170    0.699090   2.3293   84.06 -0.2313 -0.0241  0.2072  1669.0007  0.191681 -404.328209 -404.317788 -404.316844 -404.365177  36.771 -2038.661279 -2051.674561 -2064.122457 -1892.239584
120821  gdb_120822                   CCOC1CC1CC=O       3.48185    0.697320    0.626230   3.8328   81.55 -0.2407 -0.0155  0.2252  1818.8953  0.179410 -424.214348 -424.204012 -424.203068 -424.251310  36.124 -1979.483416 -1991.661483 -2003.516383 -1839.795520
120822  gdb_120823                   CCOC1CC1NC=O       3.87124    0.754260    0.668750   4.5633   79.26 -0.2362  0.0347  0.2709  1700.1467  0.169156 -440.286678 -440.276644 -440.275700 -440.323228  35.277 -1876.266970 -1887.745365 -1899.007269 -1742.697915
120823  gdb_120824                   CCOC1CC1OC=N       2.33702    1.017130    0.772980   2.9630   79.12 -0.2495  0.0204  0.2699  1526.8933  0.168532 -440.250762 -440.240738 -440.239794 -440.287064  35.182 -1853.729357 -1865.214027 -1876.475931 -1720.004679
120824  gdb_120825                   CCOC1CC1OC=O       2.34006    1.014480    0.773230   3.7073   74.27 -0.2560  0.0018  0.2578  1501.2284  0.156275 -460.153719 -460.143877 -460.142933 -460.189836  34.208 -1805.104940 -1815.815263 -1826.484171 -1678.001737
120825  gdb_120826                   COCC1CC1CC=O       4.40219    0.607290    0.567120   2.4317   81.76 -0.2466 -0.0215  0.2251  1955.5933  0.179793 -424.206359 -424.195937 -424.194993 -424.243586  35.889 -1974.470246 -1986.594348 -1998.449248 -1834.948640
120826  gdb_120827                   COCC1CC1NC=O       2.48310    0.985300    0.783560   3.0977   77.16 -0.2447  0.0230  0.2677  1500.3645  0.169558 -440.279383 -440.269311 -440.268367 -440.315816  35.028 -1871.689292 -1883.143841 -1894.405745 -1738.046818
120827  gdb_120828                   COCC1CC1OC=N       3.31929    0.744600    0.656220   2.2837   79.38 -0.2516  0.0187  0.2703  1741.5513  0.168825 -440.247664 -440.237512 -440.236568 -440.284425  34.994 -1851.785334 -1863.189683 -1874.451587 -1718.348683
120828  gdb_120829                   COCC1CC1OC=O       3.32386    0.741370    0.654170   2.9270   74.46 -0.2576 -0.0001  0.2575  1715.6068  0.156579 -460.150392 -460.140421 -460.139477 -460.186962  34.018 -1803.017217 -1813.646592 -1824.315500 -1676.198276
120829  gdb_120830                   COCC1CN1CC=O       2.48874    0.934410    0.750690   3.9484   77.56 -0.2356 -0.0169  0.2188  1547.5602  0.167786 -440.240408 -440.230205 -440.229261 -440.277112  35.024 -1847.232129 -1858.604474 -1869.866378 -1713.759709
120830  gdb_120831                   COCC1NC1CC=O       4.79339    0.604290    0.569780   2.6474   78.40 -0.2429 -0.0222  0.2207  1935.9936  0.168499 -440.249356 -440.239086 -440.238142 -440.286472  35.043 -1852.847079 -1864.177382 -1875.439286 -1719.633194
120831  gdb_120832                   COCC1OC1CC=O       4.81223    0.613710    0.580270   3.1696   74.59 -0.2536 -0.0292  0.2244  1897.4301  0.155437 -460.130836 -460.120594 -460.119650 -460.168215  34.402 -1790.745651 -1801.204971 -1811.873879 -1664.434365
120832  gdb_120833                   OCCC1CC1CC=O       4.15736    0.590580    0.549260   3.9318   80.94 -0.2444 -0.0185  0.2259  1985.8401  0.180246 -424.214706 -424.204294 -424.203350 -424.251776  36.375 -1979.708064 -1991.838440 -2003.693340 -1840.087939
120833  gdb_120834                   OCCC1CC1NC=O       2.48070    0.894790    0.732710   4.1197   76.67 -0.2464  0.0278  0.2742  1571.4888  0.169838 -440.287207 -440.277087 -440.276142 -440.323827  35.592 -1876.598922 -1888.023351 -1899.284628 -1743.073792
120834  gdb_120835                   OCCC1CC1OC=N       3.17774    0.718140    0.629870   4.5169   78.72 -0.2576  0.0211  0.2787  1779.8609  0.169179 -440.255245 -440.245082 -440.244138 -440.291853  35.510 -1856.542480 -1867.939926 -1879.201830 -1723.009820
120835  gdb_120836                   OCCC1CC1OC=O       3.17001    0.716590    0.628670   5.1271   73.75 -0.2692  0.0024  0.2716  1751.9735  0.156937 -460.158165 -460.148182 -460.147238 -460.194591  34.531 -1807.894845 -1818.516689 -1829.185597 -1680.985542
120836  gdb_120837                   OCCC1CN1CC=O       3.98844    0.621830    0.571660   3.9404   77.30 -0.2402 -0.0224  0.2179  1905.8728  0.168065 -440.247398 -440.237097 -440.236153 -440.284368  35.572 -1851.618417 -1862.929266 -1874.191170 -1718.312915
120837  gdb_120838                   OCCC1NC1CC=O       4.35637    0.597240    0.563110   4.0197   77.69 -0.2407 -0.0194  0.2213  1938.5432  0.168917 -440.258466 -440.248158 -440.247213 -440.295743  35.542 -1858.563686 -1869.870143 -1881.131420 -1725.450830
120838  gdb_120839                   OCCC1OC1CC=O       4.30149    0.610990    0.578070   3.3287   73.93 -0.2516 -0.0265  0.2251  1889.1361  0.156036 -460.140964 -460.130739 -460.129795 -460.178224  34.836 -1797.101062 -1807.571050 -1818.239958 -1670.715102
120839  gdb_120840                   OCCN1CC1CC=O       2.51004    0.920990    0.751660   3.8410   76.95 -0.2448 -0.0305  0.2143  1534.3864  0.168970 -440.251977 -440.242153 -440.241209 -440.288286  34.837 -1854.491780 -1866.101952 -1877.363856 -1720.771495
120840  gdb_120841                    CCCC1CC1CCC       3.17351    0.599030    0.538980   0.0967   97.85 -0.2599  0.0910  0.3508  2231.4543  0.251004 -353.560315 -353.548911 -353.547967 -353.597941  41.447 -2468.904668 -2485.745127 -2501.158003 -2290.032600
120841  gdb_120842                    CCCC1CC1CCO       3.23653    0.596760    0.537360   1.3267   90.55 -0.2607  0.0813  0.3420  2157.7876  0.227591 -389.480546 -389.469355 -389.468411 -389.518020  40.179 -2282.515669 -2297.712055 -2311.938939 -2116.663158
120842  gdb_120843                    CCCC1CC1COC       3.43577    0.611560    0.554660   1.0052   91.45 -0.2478  0.0885  0.3363  2125.9288  0.227212 -389.472496 -389.461325 -389.460380 -389.510038  39.648 -2277.464222 -2292.673157 -2306.899414 -2111.654381
120843  gdb_120844                    CCCC1CC1OCC       2.84165    0.703100    0.608650   0.9450   91.19 -0.2398  0.0910  0.3308  1984.7819  0.226892 -389.479663 -389.468570 -389.467626 -389.516969  39.875 -2281.961579 -2297.219460 -2311.446344 -2116.003646
120844  gdb_120845                    CCCC1CN1CCO       4.36360    0.623160    0.588540   2.1163   87.16 -0.2273  0.0858  0.3131  1993.5940  0.216129 -405.516844 -405.506015 -405.505071 -405.554178  38.905 -2156.688820 -2171.223183 -2184.857071 -1997.125831
120845  gdb_120846                    CCCC1NC1COC       3.65367    0.608340    0.556250   1.2990   88.13 -0.2440  0.0796  0.3236  2108.1213  0.215888 -405.515910 -405.504869 -405.503925 -405.553439  38.813 -2156.102726 -2170.504058 -2184.137946 -1996.662102
120846  gdb_120847                    CCCC1OC1CCC       3.22934    0.624020    0.568520   1.5665   90.98 -0.2559  0.0939  0.3498  2121.6420  0.227074 -389.488436 -389.477286 -389.476342 -389.525944  39.805 -2287.466715 -2302.688829 -2316.915713 -2121.635539
120847  gdb_120848                    CCCC1OC1CCO       3.28759    0.622000    0.566920   0.7518   83.65 -0.2592  0.0786  0.3378  2049.0218  0.203651 -425.408389 -425.397456 -425.396512 -425.445747  38.535 -2100.903270 -2114.483819 -2127.524711 -1948.092905
120848  gdb_120849                    CCCC1OC1COC       3.66806    0.619310    0.566970   2.4334   84.39 -0.2536  0.0853  0.3389  2064.0556  0.202964 -425.398696 -425.387723 -425.386779 -425.436301  38.119 -2094.820825 -2108.376274 -2121.417166 -1942.165455
120849  gdb_120850                    CCCN1CC1CCO       2.40546    0.755150    0.615460   0.7578   87.27 -0.2220  0.0769  0.2990  1898.0288  0.215784 -405.514654 -405.503688 -405.502743 -405.551792  39.239 -2155.314575 -2169.762970 -2183.396230 -1995.628595
120850  gdb_120851                    CCCN1CC1COC       2.26946    0.911870    0.721920   1.9222   87.68 -0.2172  0.0799  0.2971  1703.7952  0.215533 -405.506757 -405.495837 -405.494893 -405.543706  38.669 -2150.359136 -2164.836397 -2178.470285 -1990.554557
120851  gdb_120852                    CCOC1CC1CCO       2.89729    0.700580    0.607240   1.9642   83.94 -0.2415  0.0822  0.3237  1915.0717  0.203452 -425.399642 -425.388748 -425.387804 -425.436834  38.615 -2095.414448 -2109.019471 -2122.060363 -1942.499918
120852  gdb_120853                    CCOC1CC1COC       3.03661    0.723160    0.630440   1.0548   84.68 -0.2418  0.0903  0.3320  1878.8816  0.203075 -425.391968 -425.381081 -425.380137 -425.429314  38.094 -2090.598944 -2104.208359 -2117.249251 -1937.781050
120853  gdb_120854                    CCOC1CC1OCC       2.16899    0.986090    0.740430   1.3238   84.34 -0.2321  0.0853  0.3175  1649.1328  0.202737 -425.394882 -425.384084 -425.383140 -425.431904  38.317 -2092.427505 -2106.092769 -2119.133661 -1939.406298
120854  gdb_120855                    COCC1CC1CCO       3.50926    0.609210    0.552980   1.0190   84.13 -0.2483  0.0789  0.3273  2052.1806  0.203802 -425.392682 -425.381726 -425.380782 -425.430053  38.381 -2091.046986 -2104.613103 -2117.653995 -1938.244779
120855  gdb_120856                    COCC1CC1COC       3.73526    0.624780    0.570810   1.8136   85.07 -0.2486  0.0853  0.3339  2022.1579  0.203355 -425.384524 -425.373575 -425.372631 -425.421986  37.873 -2085.927767 -2099.498277 -2112.539169 -1933.182664
120856  gdb_120857                    COCC1CN1CCO       2.85277    0.875770    0.775580   3.0294   80.18 -0.2253  0.0741  0.2994  1576.5621  0.192535 -441.428628 -441.418142 -441.417197 -441.465688  37.038 -1964.999253 -1977.971119 -1990.418387 -1818.379265
120857  gdb_120858                    COCC1NC1CCO       3.72328    0.606870    0.555220   1.3306   80.80 -0.2473  0.0769  0.3243  2032.1997  0.192527 -441.435789 -441.424983 -441.424039 -441.473058  37.532 -1969.492845 -1982.263908 -1994.711804 -1823.004006
120858  gdb_120859                    COCC1NC1COC       4.06775    0.613520    0.563620   1.8039   81.66 -0.2489  0.0804  0.3293  2026.3332  0.192064 -441.426928 -441.416165 -441.415221 -441.464115  37.021 -1963.932488 -1976.730534 -1989.178430 -1817.392193
120859  gdb_120860                    COCC1OC1CCO       3.74212    0.617600    0.565770   1.3466   77.07 -0.2550  0.0751  0.3301  1989.4890  0.179544 -461.318627 -461.307858 -461.306914 -461.356140  36.851 -1908.243574 -1920.149302 -1932.004202 -1768.645412
120860  gdb_120861                    COCC1OC1COC       4.11044    0.622070    0.571470   3.3514   77.89 -0.2577  0.0804  0.3380  1990.4837  0.179023 -461.308655 -461.297928 -461.296984 -461.346006  36.361 -1901.986054 -1913.918138 -1925.773038 -1762.286235
120861  gdb_120862                    OCCC1CC1CCO       3.30899    0.593810    0.535360   2.4267   83.24 -0.2607  0.0800  0.3407  2085.1426  0.204163 -425.400640 -425.389660 -425.388716 -425.437951  38.914 -2096.040702 -2109.591759 -2122.632651 -1943.200845
120862  gdb_120863                    OCCC1CN1CCO       4.45372    0.621270    0.586670   2.6211   79.89 -0.2296  0.0740  0.3036  1918.5021  0.192705 -441.436558 -441.425942 -441.424997 -441.473689  37.647 -1969.975399 -1982.865689 -1995.312958 -1823.399964
120863  gdb_120864                    OCCC1NC1CCO       3.50320    0.586110    0.536570   0.9086   79.49 -0.2431  0.0707  0.3138  2065.6530  0.193225 -441.445454 -441.434702 -441.433758 -441.482644  37.987 -1975.557719 -1988.362668 -2000.810564 -1829.019308
120864  gdb_120865                    OCCC1OC1CCO       3.35816    0.619120    0.564960   1.3440   76.33 -0.2626  0.0775  0.3401  1977.4612  0.180199 -461.328216 -461.317492 -461.316547 -461.365407  37.279 -1914.260758 -1926.194724 -1938.048996 -1774.460538
120865  gdb_120866                CC12CC(CCO)C1N2       4.80538    0.747910    0.709300   2.6788   83.05 -0.2464  0.0774  0.3237  1657.8973  0.193700 -404.307245 -404.297550 -404.296606 -404.342077  36.111 -2025.506181 -2038.975034 -2051.422930 -1877.744126
120866  gdb_120867                CC12CC(CCO)C1O2       4.90867    0.756350    0.720680   2.9649   79.47 -0.2447  0.0804  0.3251  1626.6301  0.180651 -424.189895 -424.180228 -424.179284 -424.224742  35.636 -1964.138938 -1976.736809 -1988.591709 -1823.123861
120867  gdb_120868                CC12CC1C(CCO)C2       4.65655    0.745360    0.704380   1.5139   86.64 -0.2430  0.0816  0.3247  1686.1873  0.205003 -388.262537 -388.252684 -388.251740 -388.297479  37.006 -2146.055680 -2160.314567 -2173.355459 -1991.985277
120868  gdb_120869                CC12CC1C(CCO)O2       4.42529    0.801640    0.751780   2.3848   79.32 -0.2326  0.0781  0.3107  1575.9303  0.180944 -424.185796 -424.176234 -424.175290 -424.220450  35.622 -1961.566779 -1974.230538 -1986.085438 -1820.430592
120869  gdb_120870                CC12CN1C(CCO)C2       4.67173    0.798990    0.753740   0.6275   82.78 -0.2259  0.0814  0.3073  1583.5211  0.193422 -404.303625 -404.293925 -404.292981 -404.338409  36.201 -2023.234598 -2036.700314 -2049.148210 -1875.442423
120870  gdb_120871                CCCC1CC2(C)CC12       4.53302    0.748830    0.708000   0.3104   93.95 -0.2403  0.0883  0.3286  1755.7901  0.228396 -352.342602 -352.332535 -352.331591 -352.377684  38.290 -2332.630421 -2348.532754 -2362.759638 -2165.532931
120871  gdb_120872                CCCC1CC2(C)OC12       4.75822    0.760430    0.725420   1.7897   86.73 -0.2421  0.0905  0.3326  1693.9951  0.204086 -388.270234 -388.260358 -388.259414 -388.305218  36.909 -2150.885616 -2165.130071 -2178.170963 -1996.841570
120872  gdb_120873                CCCC1CC2(O)CC12       4.62924    0.750250    0.710640   1.1003   86.27 -0.2452  0.0826  0.3277  1689.8586  0.204747 -388.264880 -388.255099 -388.254155 -388.299682  37.170 -2147.525933 -2161.830001 -2174.870893 -1993.367680
120873  gdb_120874                CCCC1OC2(C)CC12       4.32403    0.810570    0.759710   1.4170   86.95 -0.2273  0.0897  0.3170  1638.0424  0.204217 -388.265756 -388.255934 -388.254990 -388.300629  36.917 -2148.075631 -2162.353971 -2175.394863 -1993.961931
120874  gdb_120875                CCCN1CC2(O)CC12       4.88125    0.781120    0.735080   1.8828   83.59 -0.2028  0.0783  0.2811  1625.4984  0.192791 -404.297089 -404.287442 -404.286498 -404.331720  36.366 -2019.133199 -2032.632173 -2045.080069 -1871.245016
120875  gdb_120876                CCOC1CC2(C)CC12       4.72587    0.816790    0.771630   1.0336   87.66 -0.2392  0.0881  0.3272  1610.0837  0.204414 -388.265684 -388.255888 -388.254944 -388.300654  36.675 -2148.030450 -2162.325105 -2175.365998 -1993.977618
120876  gdb_120877                CCOC1CC2(C)NC12       4.94710    0.810430    0.766860   2.1515   84.49 -0.2213  0.0786  0.2999  1601.1096  0.192860 -404.302321 -404.292639 -404.291695 -404.337249  35.952 -2022.416326 -2035.893337 -2048.341233 -1874.714513
120877  gdb_120878                CCOC1CC2(C)OC12       5.07909    0.812460    0.771160   2.5800   80.54 -0.2425  0.0832  0.3258  1578.9582  0.179945 -424.188211 -424.178579 -424.177634 -424.223153  35.325 -1963.082213 -1975.702046 -1987.556319 -1822.126749
120878  gdb_120879                CCOC1CC2(O)CC12       4.79885    0.821780    0.777550   1.2791   79.96 -0.2409  0.0806  0.3215  1541.6402  0.180775 -424.187472 -424.177972 -424.177028 -424.222130  35.545 -1962.618484 -1975.321148 -1987.176048 -1821.484807
120879  gdb_120880                COCC1CC2(C)CC12       4.67071    0.789970    0.744630   0.7900   87.52 -0.2435  0.0898  0.3333  1642.0800  0.204706 -388.255764 -388.245946 -388.245002 -388.290710  36.475 -2141.805561 -2156.086411 -2169.127303 -1987.737669
120880  gdb_120881                COCC1CC2(C)CN12       4.92295    0.807560    0.759290   1.5397   83.64 -0.2273  0.0859  0.3131  1595.6525  0.193000 -404.294721 -404.284991 -404.284047 -404.329666  35.731 -2017.647258 -2031.094148 -2043.542044 -1869.956112
120881  gdb_120882                COCC1CC2(C)NC12       4.79744    0.800220    0.758740   1.5762   84.19 -0.2210  0.0808  0.3017  1604.1840  0.193350 -404.296881 -404.287212 -404.286268 -404.331706  35.705 -2019.002677 -2032.487846 -2044.935742 -1871.236231
120882  gdb_120883                COCC1CC2(C)OC12       4.89314    0.805160    0.766070   1.0236   80.22 -0.2445  0.0923  0.3369  1577.2334  0.180378 -424.183211 -424.173585 -424.172641 -424.218085  35.096 -1959.944668 -1972.568266 -1984.423166 -1818.946533
120883  gdb_120884                COCC1CC2(O)CC12       4.76769    0.793030    0.748890   1.7325   79.87 -0.2482  0.0820  0.3302  1575.0692  0.181010 -424.177992 -424.168445 -424.167501 -424.212682  35.378 -1956.669698 -1969.342870 -1981.197770 -1815.556102
120884  gdb_120885                COCC1OC2(C)CC12       5.01766    0.815840    0.774670   1.0372   80.26 -0.2307  0.0742  0.3049  1564.5269  0.180537 -424.176371 -424.166804 -424.165860 -424.211164  35.064 -1955.652506 -1968.313128 -1980.168028 -1814.603543
120885  gdb_120886                OCCC1CC2(O)CC12       4.75538    0.746840    0.707070   1.4026   79.02 -0.2477  0.0797  0.3275  1620.3393  0.181353 -424.184825 -424.175258 -424.174313 -424.219486  35.886 -1960.957467 -1973.618089 -1985.472361 -1819.825673
120886  gdb_120887                OCCN1CC2(O)CC12       4.14032    0.897060    0.836610   1.4920   76.09 -0.2203  0.0675  0.2878  1415.0180  0.170311 -440.222037 -440.213118 -440.212174 -440.255885  34.200 -1835.704161 -1847.882228 -1859.144132 -1700.439576
120887  gdb_120888                CCCC1CC2(C1)CC2       5.20054    0.664420    0.644490   0.2141   94.69 -0.2591  0.0882  0.3473  1889.2018  0.228565 -352.341629 -352.331661 -352.330717 -352.377128  37.859 -2332.019854 -2347.984311 -2362.211195 -2165.184036
120888  gdb_120889                CCCC1CC2(CC2)O1       4.43558    0.753240    0.722480   1.4313   87.37 -0.2226  0.0847  0.3074  1709.7693  0.204562 -388.268760 -388.259060 -388.258116 -388.304138  36.391 -2149.960668 -2164.315564 -2177.356456 -1996.163860
120889  gdb_120890                CCCC1CC2(CO2)C1       5.45057    0.663800    0.642760   1.9512   87.18 -0.2563  0.0771  0.3334  1838.6677  0.204659 -388.268455 -388.258788 -388.257844 -388.303630  36.192 -2149.769278 -2164.144882 -2177.185774 -1995.845085
120890  gdb_120891                CCCN1CC2(C1)CO2       5.82325    0.691910    0.668540   2.2490   84.63 -0.2146  0.0833  0.2979  1763.4178  0.192763 -404.300486 -404.290931 -404.289987 -404.335460  35.239 -2021.264847 -2034.821552 -2047.269448 -1873.591899
120891  gdb_120892                CCOC1CC2(C1)CC2       5.57966    0.707560    0.689320   0.9355   88.27 -0.2415  0.0845  0.3261  1756.6879  0.204531 -388.262999 -388.253296 -388.252352 -388.298283  36.317 -2146.345589 -2160.698602 -2173.739494 -1992.489795
120892  gdb_120893                CCOC1CC2(CN2)C1       5.68520    0.709040    0.690370   2.4240   84.59 -0.2394  0.0785  0.3178  1726.1662  0.193373 -404.305291 -404.295787 -404.294843 -404.340320  35.382 -2024.280028 -2037.868735 -2050.316632 -1876.641593
120893  gdb_120894                CCOC1CC2(CO2)C1       5.77837    0.709340    0.690800   2.4052   80.73 -0.2508  0.0709  0.3218  1702.8848  0.180551 -424.188956 -424.179552 -424.178608 -424.223938  34.672 -1963.549707 -1976.312613 -1988.167513 -1822.619343
120894  gdb_120895                COCC1CC2(C1)CC2       5.34467    0.699400    0.676640   0.9538   88.20 -0.2506  0.0904  0.3410  1769.1643  0.204845 -388.254762 -388.245035 -388.244091 -388.290211  36.030 -2141.176797 -2155.514750 -2168.555642 -1987.424542
120895  gdb_120896                COCC1CC2(CC2)O1       5.27416    0.741560    0.733700   1.2418   80.43 -0.2266  0.0745  0.3010  1647.2616  0.180790 -424.179555 -424.170068 -424.169123 -424.214878  34.606 -1957.650495 -1970.361317 -1982.215590 -1816.934112
120896  gdb_120897                COCC1CC2(CO2)C1       5.62227    0.698990    0.674650   1.7920   80.75 -0.2557  0.0776  0.3334  1719.2663  0.180881 -424.181564 -424.172134 -424.171190 -424.216677  34.384 -1958.911161 -1971.657751 -1983.512651 -1818.063000
120897  gdb_120898                C1CC12CC(C2)CCO       5.39258    0.658920    0.639170   1.3679   87.32 -0.2604  0.0799  0.3403  1819.7552  0.205155 -388.261547 -388.251798 -388.250854 -388.296846  36.581 -2145.434446 -2159.758594 -2172.799486 -1991.588064
120898  gdb_120899                OCCC1CC2(CC2)O1       4.58542    0.742050    0.712830   2.1329   79.72 -0.2276  0.0772  0.3048  1650.4459  0.181260 -424.188741 -424.179286 -424.178342 -424.223906  35.119 -1963.414793 -1976.145695 -1988.000595 -1822.599263
120899  gdb_120900                OCCC1CC2(CO2)C1       5.64771    0.658570    0.637810   2.7006   79.83 -0.2580  0.0728  0.3308  1768.4603  0.181219 -424.188233 -424.178774 -424.177830 -424.223259  34.929 -1963.096018 -1975.824411 -1987.679311 -1822.193265
120900  gdb_120901              C1C2(N1)CN(C2)CCO       4.26850    0.844850    0.768270   0.7770   80.68 -0.2167  0.0620  0.2786  1524.2773  0.182599 -420.338373 -420.329111 -420.328167 -420.373233  34.436 -1896.435109 -1909.286494 -1921.141394 -1755.067999
120901  gdb_120902                C1C2(CN1CCO)CO2       4.34824    0.845570    0.767730   1.7166   76.94 -0.2206  0.0614  0.2820  1502.9136  0.169730 -440.221309 -440.212136 -440.211192 -440.256121  33.758 -1835.247334 -1847.266014 -1858.527918 -1700.587668
120902  gdb_120903                CC1C2C(CCO)CN12       3.22885    0.882120    0.801750   1.5374   82.09 -0.2239  0.0734  0.2973  1513.7298  0.193907 -404.292076 -404.282418 -404.281474 -404.327135  35.743 -2015.987497 -2029.479568 -2041.927464 -1868.367887
120903  gdb_120904                CC1C2CC(CCO)C12       3.09731    0.889500    0.800520   1.3908   85.88 -0.2478  0.0815  0.3293  1534.8608  0.205584 -388.254253 -388.244530 -388.243586 -388.289207  36.563 -2140.857395 -2155.197858 -2168.238750 -1986.794523
120904  gdb_120905                CC1C2CC(CCO)N12       2.89125    1.002010    0.890220   0.5248   82.10 -0.2219  0.0808  0.3027  1408.7812  0.194151 -404.292558 -404.283049 -404.282105 -404.327234  35.679 -2016.289956 -2029.875526 -2042.323422 -1868.430010
120905  gdb_120906                CC1C2OC(CCO)C12       3.21841    0.936970    0.846400   0.9913   78.83 -0.2337  0.0801  0.3139  1443.8899  0.181582 -424.175293 -424.165888 -424.164944 -424.209903  34.977 -1954.976052 -1967.738330 -1979.593230 -1813.812254
120906  gdb_120907                CCCC1CC2C(C)C12       3.04311    0.891750    0.802810   0.2068   93.10 -0.2451  0.0832  0.3283  1600.3709  0.228981 -352.334287 -352.324345 -352.323401 -352.369388  37.850 -2327.412683 -2343.393455 -2357.620339 -2160.327117
120907  gdb_120908                CCCC1CC2C(O)C12       3.18300    0.918120    0.831030   1.4964   85.89 -0.2442  0.0764  0.3205  1520.1876  0.205593 -388.261838 -388.252247 -388.251303 -388.296427  36.472 -2145.617051 -2160.040345 -2173.081237 -1991.325138
120908  gdb_120909                CCCC1OC2C(C)C12       2.98951    0.945610    0.851790   1.5720   85.81 -0.2306  0.0783  0.3088  1507.7290  0.204954 -388.254909 -388.245240 -388.244296 -388.289873  36.266 -2141.269041 -2155.643390 -2168.684282 -1987.212444
120909  gdb_120910                CCCC1OC2C(O)C12       3.30975    0.961450    0.875960   1.6028   78.40 -0.2330  0.0672  0.3003  1432.4973  0.181747 -424.181330 -424.172191 -424.171247 -424.215618  34.595 -1958.764323 -1971.693519 -1983.548419 -1817.398468
120910  gdb_120911                CCOC1CC2C(C)C12       3.02948    1.028320    0.901300   0.9812   86.76 -0.2415  0.0827  0.3242  1433.0137  0.204927 -388.259854 -388.250151 -388.249206 -388.294773  36.255 -2144.372073 -2158.725086 -2171.765351 -1990.287238
120911  gdb_120912                CCOC1CC2C(O)C12       3.18578    1.082510    0.952230   2.5275   78.98 -0.2372  0.0743  0.3115  1334.6787  0.182041 -424.188611 -424.179523 -424.178579 -424.222756  34.452 -1963.333216 -1976.294415 -1988.149315 -1821.877628
120912  gdb_120913                  CCOC1CC2C1N2C       4.60081    0.807900    0.800630   1.7786   83.91 -0.2291  0.0861  0.3153  1570.1251  0.192848 -404.290063 -404.280490 -404.279546 -404.324898  35.386 -2014.724321 -2028.269730 -2040.717626 -1866.964149
120913  gdb_120914                CCOC1CN2C(C)C12       3.16692    1.018110    0.901810   1.7139   82.99 -0.2281  0.0701  0.2982  1412.7708  0.193366 -404.296687 -404.287125 -404.286181 -404.331552  35.359 -2018.880941 -2032.433253 -2044.881149 -1871.139594
120914  gdb_120915                CN1C2CC(CCO)C12       3.29498    0.887920    0.807750   2.1156   82.69 -0.2277  0.0788  0.3065  1500.4700  0.193726 -404.287361 -404.277823 -404.276879 -404.322069  35.640 -2013.028792 -2026.596164 -2039.044060 -1865.188926
120915  gdb_120916                COCC1CC2C(C)C12       3.16454    0.934260    0.841080   0.8875   86.78 -0.2476  0.0851  0.3327  1502.2497  0.205234 -388.247648 -388.237933 -388.236989 -388.282687  36.050 -2136.712698 -2151.058181 -2164.099073 -1982.703164
120916  gdb_120917                COCC1CC2C(C)N12       3.24470    0.961660    0.860060   1.8057   83.08 -0.2236  0.0807  0.3042  1455.0318  0.193522 -404.284483 -404.274891 -404.273946 -404.319442  35.278 -2011.222821 -2024.756307 -2037.203576 -1863.540460
120917  gdb_120918                COCC1CC2C(O)C12       3.30250    0.967230    0.874400   1.3820   79.46 -0.2424  0.0757  0.3181  1419.2744  0.181807 -424.175644 -424.166263 -424.165319 -424.210220  34.702 -1955.196307 -1967.973646 -1979.828546 -1814.011175
120918  gdb_120919                COCC1OC2C(C)C12       3.13030    0.982020    0.884560   1.2145   79.34 -0.2347  0.0717  0.3064  1423.5272  0.181187 -424.165795 -424.156366 -424.155422 -424.200680  34.472 -1949.015971 -1961.763189 -1973.618089 -1808.024739
120919  gdb_120920                COCC1OC2C(O)C12       3.30044    1.002710    0.913920   0.6450   71.64 -0.2364  0.0555  0.2919  1349.1576  0.157932 -460.091377 -460.082397 -460.081453 -460.125784  32.870 -1765.984774 -1777.236010 -1787.904918 -1637.808530
120920  gdb_120921                OCCC1CC2C(O)C12       2.53192    1.384030    1.175190   3.1919   77.73 -0.2205  0.0580  0.2786  1151.4330  0.183167 -424.181111 -424.172224 -424.171279 -424.214537  34.463 -1958.626899 -1971.714227 -1983.568499 -1816.720131
120921  gdb_120922                OCCC1OC2C(O)C12       3.38591    0.949880    0.866980   1.8165   70.86 -0.2389  0.0607  0.2995  1374.9692  0.158387 -460.101118 -460.092208 -460.091263 -460.135247  33.337 -1772.097339 -1783.392501 -1794.060781 -1643.746648
120922  gdb_120923                  CC12CC1CC2CCO       3.15041    0.871280    0.793610   1.4061   86.15 -0.2430  0.0816  0.3246  1555.6612  0.204957 -388.262461 -388.252586 -388.251642 -388.297444  37.050 -2146.007989 -2160.253071 -2173.293963 -1991.963315
120923  gdb_120924                  CC12CC1OC2CCO       3.36617    0.883180    0.808220   2.3570   78.81 -0.2329  0.0754  0.3083  1501.8667  0.180955 -424.181603 -424.172005 -424.171061 -424.216361  35.577 -1958.935633 -1971.576802 -1983.431702 -1817.864708
120924  gdb_120925                  CC12CN1CC2CCO       3.32160    0.861570    0.790330   1.6762   82.18 -0.2274  0.0765  0.3039  1538.5139  0.193459 -404.301838 -404.292103 -404.291159 -404.336757  36.116 -2022.113240 -2035.556992 -2048.004888 -1874.405779
120925  gdb_120926                  CC12NC1CC2CCO       3.19637    0.885300    0.802500   2.3560   82.95 -0.2203  0.0782  0.2985  1522.8299  0.193641 -404.303322 -404.293616 -404.292672 -404.338111  36.246 -2023.044463 -2036.506413 -2048.954309 -1875.255426
120926  gdb_120927                  CC12OC1CC2CCO       3.22958    0.893930    0.806400   2.8454   78.97 -0.2448  0.0801  0.3249  1497.4187  0.180685 -424.189754 -424.180089 -424.179145 -424.224588  35.634 -1964.050459 -1976.649585 -1988.504485 -1823.027224
120927  gdb_120928                  CCCC1CC2CC12C       3.10524    0.872650    0.794890   0.3153   93.38 -0.2403  0.0867  0.3270  1623.8159  0.228387 -352.342445 -352.332360 -352.331416 -352.377568  38.318 -2332.531902 -2348.422940 -2362.649824 -2165.460140
120928  gdb_120929                  CCCC1CC2CC12O       3.21510    0.867340    0.792210   1.1272   85.94 -0.2423  0.0805  0.3228  1579.4031  0.204737 -388.265518 -388.255697 -388.254752 -388.300396  37.203 -2147.926284 -2162.205251 -2175.245516 -1993.815721
120929  gdb_120930                  CCCC1CC2OC12C       3.17935    0.895280    0.809030   1.7964   86.15 -0.2423  0.0880  0.3302  1563.7973  0.204162 -388.269999 -388.260139 -388.259195 -388.304948  36.887 -2150.738152 -2164.992646 -2178.033538 -1996.672142
120930  gdb_120931                  CCCC1OC2CC12C       3.31160    0.892310    0.816170   1.6536   86.40 -0.2276  0.0836  0.3112  1562.1089  0.204260 -388.261529 -388.251682 -388.250738 -388.296483  36.856 -2145.423151 -2159.685803 -2172.726695 -1991.360278
120931  gdb_120932                  CCCC1OC2CC12O       3.42628    0.886860    0.814650   2.0953   79.10 -0.2286  0.0723  0.3010  1515.7381  0.180623 -424.182672 -424.173142 -424.172197 -424.217292  35.716 -1959.606441 -1972.290280 -1984.144552 -1818.448918
120932  gdb_120933                  CCOC1CC2CC12C       3.06276    0.978900    0.882760   0.9059   87.17 -0.2388  0.0869  0.3258  1476.6891  0.204363 -388.265700 -388.255857 -388.254912 -388.300725  36.731 -2148.040491 -2162.305653 -2175.345917 -1994.022172
120933  gdb_120934                  CCOC1CC2CC12O       3.17650    0.971070    0.878190   0.9111   79.71 -0.2441  0.0850  0.3291  1435.1589  0.180774 -424.188608 -424.179075 -424.178130 -424.223357  35.562 -1963.331334 -1976.013291 -1987.867563 -1822.254761
120934  gdb_120935                  CCOC1CC2NC12C       3.12502    0.982230    0.874840   2.0190   83.99 -0.2212  0.0779  0.2990  1462.5723  0.192823 -404.302438 -404.292720 -404.291776 -404.337423  35.992 -2022.489745 -2035.944165 -2048.392061 -1874.823700
120935  gdb_120936                  CCOC1CC2OC12C       3.15543    0.991180    0.877580   2.4655   80.05 -0.2432  0.0815  0.3247  1439.4083  0.179870 -424.188401 -424.178711 -424.177767 -424.223484  35.383 -1963.201440 -1975.784878 -1987.639778 -1822.334454
120936  gdb_120937                  CCOC1CN2CC12C       3.22446    0.965250    0.878840   1.6549   83.33 -0.2278  0.0772  0.3050  1461.2829  0.192791 -404.303993 -404.294278 -404.293334 -404.338970  35.834 -2023.465521 -2036.921824 -2049.369720 -1875.794456
120937  gdb_120938                  COCC1CC2CC12C       3.21848    0.921660    0.834960   0.9235   86.99 -0.2434  0.0872  0.3306  1519.1961  0.204661 -388.255457 -388.245619 -388.244675 -388.290479  36.509 -2141.612916 -2155.881216 -2168.922108 -1987.592714
120938  gdb_120939                  COCC1CC2CC12O       3.33469    0.916190    0.832550   2.0096   79.62 -0.2463  0.0776  0.3238  1474.3580  0.180942 -424.178226 -424.168633 -424.167688 -424.213045  35.414 -1956.816535 -1969.460842 -1981.315114 -1815.783888
120939  gdb_120940                  COCC1CC2NC12C       3.27513    0.936620    0.847510   1.6776   83.69 -0.2212  0.0782  0.2995  1484.1680  0.193314 -404.296631 -404.286941 -404.285996 -404.331506  35.732 -2018.845800 -2032.317791 -2044.765059 -1871.110729
120940  gdb_120941                  COCC1CC2OC12C       3.31505    0.946620    0.852280   1.2291   79.70 -0.2451  0.0892  0.3342  1457.9828  0.180395 -424.182900 -424.173273 -424.172329 -424.217748  35.104 -1959.749513 -1972.372484 -1984.227384 -1818.735063
120941  gdb_120942                  COCC1OC2CC12C       2.85228    1.072440    0.916540   1.3388   79.33 -0.2307  0.0703  0.3010  1379.6838  0.180498 -424.172426 -424.162807 -424.161863 -424.207401  35.055 -1953.176983 -1965.804974 -1977.659874 -1812.242227
120942  gdb_120943                  COCC1OC2CC12O       2.91935    1.096090    0.939350   2.3097   72.05 -0.2347  0.0616  0.2963  1315.9794  0.156886 -460.093698 -460.084410 -460.083466 -460.128362  33.874 -1767.441222 -1778.499185 -1789.168094 -1639.426248
120943  gdb_120944                  OCCC1CC2CC12O       3.26314    0.865870    0.790940   0.8779   78.75 -0.2453  0.0770  0.3223  1511.0081  0.181337 -424.185612 -424.176013 -424.175069 -424.220318  35.916 -1961.451317 -1974.091858 -1985.946758 -1820.347761
120944  gdb_120945                  OCCC1OC2CC12O       3.48105    0.886000    0.812930   0.7959   71.82 -0.2313  0.0709  0.3022  1448.0327  0.157177 -460.102654 -460.093322 -460.092378 -460.137180  34.454 -1773.061192 -1784.091546 -1794.760454 -1644.959623
120945  gdb_120946                  CCCC1CC2CC1C2       4.14571    0.842770    0.819230   0.0633   92.76 -0.2867  0.0891  0.3758  1577.5595  0.231509 -352.357248 -352.348427 -352.347483 -352.390922  35.060 -2341.820917 -2358.505127 -2372.732011 -2173.839896
120946  gdb_120947                  CCCC1CC2CC1O2       4.31177    0.857100    0.833550   1.6375   85.33 -0.2417  0.0911  0.3329  1522.0526  0.207241 -388.278954 -388.270260 -388.269315 -388.312693  33.785 -2156.357495 -2171.343665 -2184.383929 -2001.532199
120947  gdb_120948                  CCCC1OC2CC1C2       4.32477    0.884620    0.862550   1.4457   85.96 -0.2347  0.0948  0.3296  1491.8519  0.207118 -388.278500 -388.269848 -388.268904 -388.312218  33.801 -2156.072606 -2171.085131 -2184.126023 -2001.234133
120948  gdb_120949                  CCOC1CC2CC1C2       4.18936    0.935190    0.907740   0.8588   86.46 -0.2425  0.0926  0.3351  1433.0153  0.207391 -388.280038 -388.271435 -388.270491 -388.313734  33.529 -2157.037715 -2172.080988 -2185.121880 -2002.185436
120949  gdb_120950                  CCOC1CC2CC1O2       4.40390    0.934790    0.907890   2.4335   79.10 -0.2374  0.0900  0.3273  1398.8875  0.182973 -424.197284 -424.188823 -424.187878 -424.230897  32.299 -1968.775602 -1982.130249 -1993.984521 -1826.986178
120950  gdb_120951                  CCOC1OC2CC1C2       4.38614    0.981440    0.954240   0.7813   79.39 -0.2452  0.1010  0.3463  1353.0329  0.183387 -424.207512 -424.199172 -424.198228 -424.240982  32.087 -1975.193764 -1988.624339 -2000.479239 -1833.314607
120951  gdb_120952                  COCC1CC2CC1C2       4.27387    0.897830    0.870810   0.9358   86.34 -0.2497  0.0891  0.3388  1463.3377  0.207708 -388.270829 -388.262219 -388.261275 -388.304497  33.285 -2151.258984 -2166.297865 -2179.338757 -1996.389136
120952  gdb_120953                  COCC1CC2CC1O2       4.44249    0.917290    0.890820   0.9209   78.83 -0.2432  0.0899  0.3331  1404.0792  0.183520 -424.192496 -424.184053 -424.183109 -424.226066  31.985 -1965.771089 -1979.137031 -1990.991931 -1823.954682
120953  gdb_120954                  COCC1OC2CC1C2       4.20762    0.946450    0.910310   1.2078   79.17 -0.2385  0.0838  0.3223  1386.8062  0.183334 -424.190290 -424.181856 -424.180912 -424.224017  32.019 -1964.386804 -1977.758393 -1989.613293 -1822.668916
120954  gdb_120955                  OCCC1CC2CC1C2       4.23657    0.840780    0.816840   1.3303   85.47 -0.2612  0.0816  0.3429  1509.0425  0.208093 -388.277319 -388.268701 -388.267756 -388.310892  33.790 -2155.331518 -2170.365378 -2183.405643 -2000.402056
120955  gdb_120956                  OCCC1CC2CC1O2       4.42009    0.854000    0.829650   2.8225   78.08 -0.2439  0.0804  0.3243  1455.7333  0.183791 -424.198707 -424.190221 -424.189276 -424.232304  32.522 -1969.668547 -1983.007506 -1994.861779 -1827.869084
120956  gdb_120957                  OCCC1OC2CC1C2       4.43262    0.883460    0.859600   1.0015   78.58 -0.2378  0.0834  0.3212  1424.2838  0.183744 -424.198600 -424.190160 -424.189216 -424.232166  32.525 -1969.601404 -1982.969228 -1994.824128 -1827.782487
120957  gdb_120958                  CCCC1CC2CC2C1       4.43199    0.765870    0.715320   0.2777   92.52 -0.2573  0.0812  0.3385  1717.6698  0.230465 -352.365505 -352.356091 -352.355146 -352.400219  36.342 -2347.002259 -2363.314356 -2377.540612 -2179.673847
120958  gdb_120959                  CCCC1CC2CC2O1       4.38344    0.825250    0.770020   1.3113   86.03 -0.2332  0.0878  0.3211  1601.7427  0.206231 -388.289071 -388.279897 -388.278953 -388.323612  34.909 -2162.706003 -2177.390969 -2190.431861 -2008.383970
120959  gdb_120960                  CCCC1CC2OC2C1       3.40545    0.901480    0.884060   1.8120   84.93 -0.2544  0.0895  0.3439  1482.7849  0.206678 -388.295971 -388.286918 -388.285974 -388.330142  34.622 -2167.035816 -2181.796710 -2194.837602 -2012.481604
120960  gdb_120961                  CCCC1OC2CC2O1       4.73347    0.846180    0.795510   0.8797   79.01 -0.2436  0.0942  0.3378  1532.3899  0.182037 -424.212459 -424.203566 -424.202622 -424.246680  33.410 -1978.298051 -1991.381614 -2003.236514 -1836.890153
120961  gdb_120962                  CCOC1CC2CC2C1       3.27555    0.994250    0.978930   1.0645   85.84 -0.2441  0.0829  0.3269  1389.1659  0.206790 -388.291060 -388.282080 -388.281136 -388.325136  34.602 -2163.954119 -2178.760821 -2191.801713 -2009.340294
120962  gdb_120963                  CCOC1CC2CC2O1       3.40698    1.049540    1.020350   0.4986   78.53 -0.2385  0.0901  0.3286  1312.3168  0.182909 -424.220003 -424.211319 -424.210375 -424.253883  33.009 -1983.031979 -1996.246691 -2008.101591 -1841.410100
120963  gdb_120964                  CCOC1CC2CN2C1       3.39595    1.001080    0.979900   1.7174   82.31 -0.2180  0.0835  0.3015  1361.8549  0.195163 -404.327422 -404.318604 -404.317660 -404.361320  33.654 -2038.167430 -2052.186608 -2064.634504 -1889.819282
120964  gdb_120965                  CCOC1CC2NC2C1       4.54492    0.837830    0.784250   2.1934   83.00 -0.2373  0.0721  0.3094  1550.3825  0.195065 -404.328412 -404.319358 -404.318414 -404.363239  33.985 -2038.788664 -2052.659750 -2065.107646 -1891.023472
120965  gdb_120966                  CCOC1CC2OC2C1       3.47083    0.980380    0.971980   2.4792   78.86 -0.2418  0.0860  0.3277  1362.3067  0.182306 -424.215412 -424.206577 -424.205632 -424.249582  33.123 -1980.151085 -1993.271043 -2005.125316 -1838.711184
120966  gdb_120967                  COCC1CC2CC2C1       3.50599    0.923210    0.890860   0.7843   85.65 -0.2504  0.0846  0.3350  1455.3460  0.207032 -388.280315 -388.271214 -388.270270 -388.314543  34.474 -2157.211535 -2171.942308 -2184.983200 -2002.693091
120967  gdb_120968                  COCC1CC2CC2O1       3.86914    0.920140    0.888950   1.0677   78.60 -0.2294  0.0867  0.3161  1419.9862  0.182457 -424.200219 -424.191209 -424.190265 -424.234875  33.198 -1970.617341 -1983.627485 -1995.482385 -1829.482409
120968  gdb_120969                  COCC1CC2OC2C1       3.47580    0.982000    0.949990   1.1968   78.41 -0.2467  0.0935  0.3403  1358.5109  0.183049 -424.211479 -424.202719 -424.201775 -424.245337  32.780 -1977.683092 -1990.850114 -2002.705014 -1836.047408
120969  gdb_120970                  COCC1OC2CC2O1       3.19593    1.193540    1.107870   0.3952   71.81 -0.2306  0.0883  0.3188  1196.4845  0.158057 -460.121164 -460.112441 -460.111496 -460.155536  31.600 -1784.676384 -1796.088890 -1806.757171 -1656.478178
120970  gdb_120971                  OCCC1CC2CC2C1       4.55296    0.761880    0.711470   1.4969   85.25 -0.2597  0.0791  0.3389  1648.2727  0.207066 -388.285550 -388.276352 -388.275408 -388.320078  35.070 -2160.496544 -2175.166450 -2188.207342 -2006.166353
120971  gdb_120972                  OCCC1CC2CC2O1       4.51299    0.822230    0.766310   1.3548   78.69 -0.2360  0.0821  0.3181  1533.2579  0.182825 -424.209152 -424.200183 -424.199239 -424.243538  33.655 -1976.222879 -1989.258751 -2001.113651 -1834.918520
120972  gdb_120973                  OCCC1CC2CN2C1       3.64465    0.857810    0.831400   1.5191   81.26 -0.2241  0.0756  0.2998  1484.0032  0.195694 -404.321843 -404.312821 -404.311877 -404.356117  34.070 -2034.666557 -2048.557724 -2061.005620 -1886.554353
120973  gdb_120974                  OCCC1CC2OC2C1       3.49575    0.895510    0.879370   2.8723   77.74 -0.2559  0.0805  0.3364  1421.3706  0.183203 -424.215543 -424.206682 -424.205737 -424.249661  33.359 -1980.233289 -1993.336932 -2005.191204 -1838.760757
120974  gdb_120975                  OCCC1OC2CC2O1       4.86115    0.838050    0.787990   2.0851   71.48 -0.2485  0.0781  0.3266  1469.2249  0.158714 -460.132084 -460.123444 -460.122500 -460.166088  32.125 -1791.528782 -1802.993372 -1813.662280 -1663.099653
120975  gdb_120976                  OCCN1CC2OC2C1       3.94082    1.002550    0.970300   2.5417   74.75 -0.2238  0.0866  0.3104  1283.4775  0.172232 -440.251979 -440.243673 -440.242729 -440.285513  31.702 -1854.493035 -1867.055766 -1878.317670 -1719.031413
120976  gdb_120977                  CCCC1CC2CCC12       3.77460    0.822460    0.772330   0.1622   92.76 -0.2587  0.0809  0.3396  1643.4274  0.229793 -352.337946 -352.328430 -352.327486 -352.373032  36.304 -2329.708739 -2345.956829 -2360.183713 -2162.613760
120977  gdb_120978                  CCCC1CC2COC12       3.66904    0.876650    0.818200   1.6647   85.61 -0.2387  0.0745  0.3132  1540.1135  0.206087 -388.262537 -388.253344 -388.252400 -388.297218  34.501 -2146.055680 -2160.728723 -2173.769615 -1991.821498
120978  gdb_120979                  CCCC1CC2OCC12       3.64478    0.861040    0.808900   1.8270   85.43 -0.2374  0.0788  0.3163  1551.0422  0.206093 -388.260612 -388.251389 -388.250445 -388.295631  34.529 -2144.847725 -2159.501942 -2172.542835 -1990.825641
120979  gdb_120980                  CCCC1OC2CCC12       3.62692    0.891580    0.847590   1.5278   85.84 -0.2359  0.0809  0.3168  1519.1080  0.206042 -388.266219 -388.257030 -388.256085 -388.300861  34.673 -2148.366168 -2163.041721 -2176.081985 -1994.107513
120980  gdb_120981                  CCCC1OC2COC12       3.65190    0.931660    0.880190   1.0650   78.77 -0.2455  0.0627  0.3082  1438.9569  0.182186 -424.187762 -424.178881 -424.177937 -424.222132  32.901 -1962.800461 -1975.891554 -1987.746454 -1821.486062
120981  gdb_120982                  CCCN1CC2OCC12       4.94360    0.799610    0.753770   2.0398   83.62 -0.2114  0.0759  0.2873  1597.7149  0.194052 -404.296585 -404.287525 -404.286580 -404.330953  33.767 -2018.816935 -2032.684256 -2045.131525 -1870.763716
120982  gdb_120983                  CCOC1CC2CCC12       3.70819    0.932930    0.862640   0.9164   86.33 -0.2406  0.0789  0.3195  1479.8552  0.205937 -388.261400 -388.252208 -388.251264 -388.296066  34.663 -2145.342202 -2160.015872 -2173.056764 -1991.098607
120983  gdb_120984                  CCOC1CC2COC12       3.88892    0.941230    0.867420   2.5115   79.56 -0.2396  0.0670  0.3066  1437.1729  0.181973 -424.179446 -424.170483 -424.169539 -424.214121  32.916 -1957.582096 -1970.621733 -1982.476634 -1816.459087
120984  gdb_120985                  CCOC1CC2OCC12       3.64894    0.967980    0.895540   2.1879   79.05 -0.2373  0.0741  0.3114  1402.8747  0.182098 -424.183137 -424.174219 -424.173275 -424.217638  32.972 -1959.898232 -1972.966107 -1984.821007 -1818.666037
120985  gdb_120986                  CCOC1CN2CCC12       3.67134    0.963120    0.888350   1.5216   82.52 -0.2091  0.0694  0.2785  1429.8445  0.194391 -404.294662 -404.285580 -404.284636 -404.329659  33.615 -2017.610235 -2031.463751 -2043.911647 -1869.951720
120986  gdb_120987                  COCC1CC2CCC12       3.90948    0.866970    0.813600   0.9077   86.29 -0.2496  0.0821  0.3317  1534.9362  0.206064 -388.250723 -388.241441 -388.240496 -388.285748  34.501 -2138.642288 -2153.259483 -2166.299747 -1984.623969
120987  gdb_120988                  COCC1CC2COC12       3.79187    0.929930    0.869250   0.7569   79.05 -0.2413  0.0721  0.3133  1428.4431  0.182368 -424.175507 -424.166538 -424.165594 -424.210161  32.700 -1955.110339 -1968.146210 -1980.001111 -1813.974152
120988  gdb_120989                  COCC1CC2OCC12       3.77547    0.911440    0.856920   1.7107   79.00 -0.2402  0.0772  0.3174  1441.0585  0.182370 -424.173203 -424.164229 -424.163285 -424.208096  32.718 -1953.664558 -1966.697292 -1978.552192 -1812.678346
120989  gdb_120990                  COCC1NC2COC12       3.68640    1.002380    0.893240   1.8678   75.71 -0.2288  0.0680  0.2968  1369.0164  0.171028 -440.215450 -440.206675 -440.205730 -440.249762  32.122 -1831.570759 -1843.839188 -1855.100464 -1696.597338
120990  gdb_120991                  COCC1OC2CCC12       3.88005    0.918120    0.865510   2.3293   79.26 -0.2375  0.0750  0.3124  1443.5782  0.182135 -424.176146 -424.167185 -424.166241 -424.210710  32.905 -1955.511317 -1968.552209 -1980.407109 -1814.318654
120991  gdb_120992                  COCC1OC2COC12       3.71328    1.016070    0.911220   0.4553   71.95 -0.2485  0.0536  0.3021  1336.4024  0.158479 -460.098306 -460.089659 -460.088715 -460.132635  31.104 -1770.332783 -1781.792980 -1792.461888 -1642.107594
120992  gdb_120993                  OCCC1CC2CCC12       3.84185    0.821800    0.770730   1.3797   85.50 -0.2606  0.0789  0.3396  1573.6995  0.206408 -388.257994 -388.248698 -388.247753 -388.292925  35.017 -2143.204906 -2157.813316 -2170.853580 -1989.127601
120993  gdb_120994                  OCCC1CC2COC12       3.75832    0.873610    0.814280   2.9518   78.41 -0.2405  0.0728  0.3133  1475.1714  0.182636 -424.182214 -424.173225 -424.172280 -424.216805  33.225 -1959.319041 -1972.342363 -1984.196636 -1818.143322
120994  gdb_120995                  OCCC1CC2OCC12       3.74378    0.855910    0.803260   2.4971   78.22 -0.2387  0.0751  0.3138  1487.6914  0.182676 -424.180486 -424.171478 -424.170534 -424.215317  33.258 -1958.234706 -1971.246105 -1983.101005 -1817.209588
120995  gdb_120996                  OCCC1NC2COC12       3.78288    0.890460    0.837430   2.8326   74.96 -0.2300  0.0689  0.2990  1431.6306  0.171535 -440.223818 -440.215085 -440.214141 -440.257919  32.570 -1836.821754 -1849.116538 -1860.378442 -1701.715929
120996  gdb_120997                  OCCC1OC2CCC12       3.72734    0.879840    0.837050   2.3270   78.26 -0.2416  0.0729  0.3145  1461.7143  0.182719 -424.186378 -424.177428 -424.176484 -424.220833  33.406 -1961.931989 -1974.979783 -1986.834684 -1820.670928
120997  gdb_120998                  OCCC1OC2CNC12       3.75813    0.902630    0.856690   3.4501   75.08 -0.2288  0.0712  0.3001  1417.4718  0.171409 -440.225466 -440.216684 -440.215740 -440.259651  32.699 -1837.855889 -1850.119925 -1861.381829 -1702.802775
120998  gdb_120999                  OCCC1OC2COC12       3.74520    0.921360    0.871150   2.1616   71.27 -0.2507  0.0572  0.3079  1380.2505  0.158879 -460.107840 -460.099204 -460.098260 -460.141978  31.629 -1776.315454 -1787.782554 -1798.451462 -1647.970411
120999  gdb_121000                  OCCN1CC2OCC12       4.13387    0.964540    0.872010   2.4453   76.32 -0.2089  0.0699  0.2788  1363.6093  0.170650 -440.217232 -440.208448 -440.207503 -440.251276  32.491 -1832.688980 -1844.951761 -1856.213038 -1697.547387
121000  gdb_121001                 CC1=CCC(CCO)C1       5.00852    0.688760    0.628810   1.1796   88.71 -0.2254  0.0342  0.2597  1818.5806  0.205477 -388.309215 -388.299180 -388.298236 -388.344579  37.006 -2175.346545 -2189.491225 -2202.532117 -2021.540951
121001  gdb_121002                 CC1=NCC(CCO)O1       3.40996    0.867330    0.743550   2.2114   76.61 -0.2406  0.0311  0.2717  1552.4688  0.170446 -440.309272 -440.299569 -440.298625 -440.344934  34.359 -1890.444909 -1902.131009 -1913.392913 -1756.318625
121002  gdb_121003                 CCCC1CC=C(C)C1       4.88373    0.692230    0.632230   0.2125   96.02 -0.2236  0.0360  0.2596  1890.1867  0.228924 -352.389167 -352.378931 -352.377987 -352.424672  38.255 -2361.850377 -2377.646661 -2391.873545 -2195.018324
121003  gdb_121004                 CCCC1CN=C(C)O1       3.29789    0.876110    0.750030   1.4909   83.80 -0.2380  0.0332  0.2712  1614.0872  0.193872 -404.389571 -404.379657 -404.378713 -404.425408  35.617 -2077.166487 -2090.497915 -2102.945811 -1930.035079
121004  gdb_121005                 CCOC1CC=C(C)C1       4.84300    0.752050    0.681090   0.7326   89.71 -0.2272  0.0324  0.2596  1748.3797  0.204741 -388.309953 -388.299908 -388.298964 -388.345620  36.781 -2175.809646 -2189.948052 -2202.988944 -2022.194188
121005  gdb_121006                 CCOC1CN=C(C)O1       3.39149    0.951720    0.826050   2.0795   77.45 -0.2490  0.0299  0.2789  1477.4380  0.170034 -440.316977 -440.307451 -440.306507 -440.352223  33.946 -1895.279865 -1907.077035 -1918.338939 -1760.892538
121006  gdb_121007                 CCOC1CN=C(N)O1       3.49965    0.954990    0.831710   2.3645   73.84 -0.2240  0.0590  0.2831  1438.7577  0.159761 -456.372570 -456.363403 -456.362459 -456.407253  33.423 -1781.560802 -1792.694067 -1803.362975 -1653.197561
121007  gdb_121008                 COCC1CC=C(C)C1       3.80490    0.802810    0.760140   1.0663   89.07 -0.2239  0.0361  0.2600  1639.4531  0.205180 -388.303389 -388.293424 -388.292479 -388.338825  36.411 -2171.690677 -2185.879283 -2198.919548 -2017.930265
121008  gdb_121009                 COCC1CN=C(C)O1       4.49721    0.822350    0.757670   1.9476   77.13 -0.2407  0.0310  0.2717  1566.0750  0.170109 -440.300783 -440.291094 -440.290150 -440.336432  33.851 -1885.117985 -1896.812870 -1908.074774 -1750.983543
121009  gdb_121010                  CCCC1CC=CC1=O       3.20747    0.998030    0.808750   3.3152   85.40 -0.2332 -0.0435  0.1896  1471.9116  0.182617 -387.137928 -387.128661 -387.127716 -387.172910  34.089 -2068.205031 -2081.054532 -2092.908805 -1927.530690
121010  gdb_121011                  CCCN1CC=CC1=O       3.24548    1.018240    0.823420   3.9861   82.32 -0.2343 -0.0251  0.2092  1438.1388  0.171513 -403.203626 -403.194493 -403.193549 -403.238613  33.134 -1960.826946 -1972.871353 -1984.133257 -1826.533117
121011  gdb_121012                  CCOC1CC=CC1=O       3.24142    1.087350    0.864080   2.8242   79.19 -0.2217 -0.0504  0.1714  1365.6402  0.158502 -423.054123 -423.045093 -423.044149 -423.088914  32.621 -1879.283406 -1890.503894 -1901.172802 -1751.604150
121012  gdb_121013          C[NH2+]C[C-]1NC=CC1=O       3.49400    0.730470    0.623780   4.1711   84.98 -0.2123 -0.0622  0.1501  1808.2107  0.156791 -419.222005 -419.211007 -419.210063 -419.260304  37.125 -1823.755762 -1833.740685 -1844.409593 -1697.917617
121013  gdb_121014                  COCC1CC=CC1=O       2.96707    1.105360    0.876790   2.7662   78.48 -0.2366 -0.0459  0.1908  1338.6366  0.159006 -423.050205 -423.041199 -423.040255 -423.085155  32.224 -1876.824826 -1888.060374 -1898.729282 -1749.245343
121014  gdb_121015                  OCCC1CC=CC1=O       3.31029    0.983870    0.798790   3.6555   77.91 -0.2381 -0.0481  0.1900  1416.3514  0.159362 -423.058542 -423.049532 -423.048588 -423.093144  32.823 -1882.056368 -1893.289407 -1903.958315 -1754.258513
121015  gdb_121016                C1C=CC(=O)N1CCO       2.76705    1.274230    0.954480   3.5782   75.07 -0.2320 -0.0214  0.2106  1228.8553  0.148257 -439.126004 -439.117268 -439.116324 -439.160356  31.724 -1775.785209 -1786.301005 -1796.376917 -1654.207850
121016  gdb_121017                   CC1C=CCC1CCO       3.07918    0.912210    0.759360   1.2863   86.84 -0.2362  0.0277  0.2639  1552.4386  0.205913 -388.300138 -388.290335 -388.289391 -388.335056  36.709 -2169.650646 -2183.940908 -2196.981800 -2015.565183
121017  gdb_121018                   CC1N=COC1CCO       3.13724    0.962550    0.793970   0.6313   75.23 -0.2487  0.0209  0.2696  1450.1453  0.170987 -440.297614 -440.288144 -440.287199 -440.333207  34.017 -1883.129409 -1894.961718 -1906.222995 -1748.959827
121018  gdb_121019                   CCCC1CC=CC1C       3.02999    0.913360    0.760850   0.1238   94.07 -0.2344  0.0293  0.2637  1620.1897  0.229302 -352.380028 -352.369995 -352.369050 -352.415171  37.988 -2356.115572 -2372.039241 -2386.265497 -2189.056361
121019  gdb_121020                   CCCC1CC=CC1O       3.09878    0.923700    0.769330   1.6122   86.95 -0.2495  0.0124  0.2620  1566.4715  0.205882 -388.307467 -388.297677 -388.296733 -388.342572  36.696 -2174.249659 -2188.548079 -2201.588971 -2020.281541
121020  gdb_121021                   CCCC1OC=NC1C       3.07824    0.973460    0.800900   1.7742   82.67 -0.2437  0.0255  0.2692  1509.3242  0.194347 -404.377605 -404.367900 -404.366956 -404.413385  35.280 -2069.657714 -2083.120292 -2095.568188 -1922.490538
121021  gdb_121022                   CCOC1CC=CC1C       3.11006    1.016720    0.834380   0.9028   87.78 -0.2374  0.0259  0.2633  1477.3825  0.205221 -388.302079 -388.292241 -388.291297 -388.337243  36.464 -2170.868641 -2185.136940 -2198.177832 -2016.937545
121022  gdb_121023                   CCOC1CC=CC1O       2.98714    1.116410    0.911750   1.4805   80.49 -0.2443  0.0188  0.2632  1355.3404  0.182328 -424.229726 -424.220407 -424.219463 -424.264501  34.781 -1989.133249 -2001.949493 -2013.804393 -1848.072991
121023  gdb_121024                   CCOC1OC=NC1C       2.87858    1.145860    0.911680   2.2503   76.27 -0.2539  0.0227  0.2766  1343.5881  0.170494 -440.306430 -440.297096 -440.296152 -440.341310  33.605 -1888.661528 -1900.579179 -1911.841083 -1754.044532
121024  gdb_121025                   COCC1CC=CC1C       2.60670    1.085000    0.861740   0.8905   87.59 -0.2318  0.0288  0.2606  1447.9661  0.205747 -388.293436 -388.283765 -388.282820 -388.328198  36.094 -2165.445080 -2179.818174 -2192.858438 -2011.261726
121025  gdb_121026                   COCC1CC=CC1O       3.15770    0.989950    0.814280   1.0637   80.56 -0.2492  0.0106  0.2599  1454.5382  0.182185 -424.221672 -424.212147 -424.211203 -424.256584  34.876 -1984.079292 -1996.766268 -2008.621168 -1843.105002
121026  gdb_121027                   COCC1OC=NC1C       3.16426    1.027670    0.836690   2.1459   76.27 -0.2455  0.0239  0.2693  1415.0659  0.170464 -440.288024 -440.278553 -440.277609 -440.323814  33.492 -1877.111597 -1888.943280 -1900.205184 -1743.065635
121027  gdb_121028                   OCCC1CC=CC1O       3.14836    0.922390    0.767480   2.7737   79.77 -0.2512  0.0109  0.2622  1499.7156  0.182454 -424.227335 -424.217764 -424.216820 -424.262278  35.418 -1987.632875 -2000.290987 -2012.145887 -1846.678038
121028  gdb_121029                 CCCC1CC(=O)CO1       3.54070    0.828460    0.803220   2.0361   78.78 -0.2432 -0.0238  0.2194  1546.1239  0.181487 -424.258051 -424.248591 -424.247647 -424.293285  34.533 -2006.907441 -2019.635206 -2031.490106 -1866.135210
121029  gdb_121030                 CCCC1CCC(=N)O1       3.00605    0.928620    0.800300   3.1779   83.87 -0.2523  0.0329  0.2852  1538.6782  0.195050 -404.387848 -404.378429 -404.377485 -404.422881  34.873 -2076.085289 -2089.727334 -2102.175230 -1928.449364
121030  gdb_121031                 CCCC1CCC(=O)C1       3.87900    0.749650    0.655180   2.9218   86.47 -0.2341 -0.0115  0.2226  1764.0627  0.205520 -388.339885 -388.330178 -388.329234 -388.375137  36.130 -2194.592246 -2208.942749 -2221.983641 -2040.716371
121031  gdb_121032                 CCCC1CCC(=O)N1       3.69800    0.796990    0.686610   3.9985   83.92 -0.2352  0.0380  0.2732  1690.9230  0.195270 -404.412532 -404.402989 -404.402045 -404.447634  35.271 -2091.574721 -2105.138955 -2117.586851 -1943.982094
121032  gdb_121033                 CCCC1CCC(=O)O1       3.02635    0.927700    0.797890   4.2191   78.90 -0.2620  0.0171  0.2791  1520.3416  0.182877 -424.290486 -424.281205 -424.280261 -424.325441  33.933 -2027.260696 -2040.100785 -2051.955685 -1886.313389
121033  gdb_121034                 CCCC1CNC(=O)C1       5.19980    0.708280    0.646790   3.9867   83.13 -0.2350  0.0386  0.2736  1760.3487  0.195411 -404.409602 -404.400065 -404.399121 -404.444575  35.197 -2089.736119 -2103.304119 -2115.752015 -1942.062544
121034  gdb_121035                 CCCC1CNC(=O)N1       3.14522    0.902170    0.790270   4.0860   79.24 -0.2427  0.0625  0.3053  1528.0258  0.184543 -420.469046 -420.459760 -420.458815 -420.503670  34.486 -1978.433593 -1991.269917 -2003.124190 -1836.918391
121035  gdb_121036                 CCCC1CNC(=O)O1       3.81984    0.840180    0.722590   4.7807   76.06 -0.2596  0.0544  0.3140  1591.3899  0.171976 -440.350352 -440.341206 -440.340262 -440.385059  33.241 -1916.222978 -1928.258601 -1939.520505 -1781.497423
121036  gdb_121037                 CCCC1COC(=N)C1       5.32185    0.714140    0.653210   3.4237   84.41 -0.2533  0.0335  0.2868  1757.1448  0.195092 -404.383577 -404.374123 -404.373179 -404.418515  34.856 -2073.405198 -2087.025281 -2099.473177 -1925.709659
121037  gdb_121038                 CCCC1COC(=N)O1       3.21919    0.933790    0.810790   4.1888   76.87 -0.2516  0.0578  0.3094  1487.8376  0.171410 -440.317507 -440.308383 -440.307438 -440.352400  33.035 -1895.612445 -1907.661873 -1918.923150 -1761.003607
121038  gdb_121039                 CCCC1COC(=O)C1       5.35863    0.711670    0.651840   4.6575   79.03 -0.2612  0.0169  0.2781  1732.8518  0.182949 -424.285953 -424.276659 -424.275714 -424.320797  33.902 -2024.416198 -2037.248129 -2049.102402 -1883.399238
121039  gdb_121040                 CCCC1COC(=O)N1       3.25094    0.894820    0.787090   5.1479   75.45 -0.2585  0.0526  0.3111  1514.9246  0.172015 -440.347166 -440.338035 -440.337090 -440.381894  33.236 -1914.223735 -1926.268770 -1937.530046 -1779.511358
121040  gdb_121041                 CCCC1COC(=O)O1       3.94298    0.836340    0.724920   5.2443   72.33 -0.2887  0.0431  0.3318  1571.8708  0.159494 -460.226238 -460.217268 -460.216324 -460.261056  31.924 -1850.611265 -1861.868776 -1872.537684 -1722.692928
121041  gdb_121042                 CCCC1OCC(=N)O1       3.26693    0.921890    0.798880   2.2137   76.87 -0.2661  0.0224  0.2885  1503.2827  0.170847 -440.309991 -440.300743 -440.299799 -440.345058  33.355 -1890.896088 -1902.867704 -1914.129608 -1756.396436
121042  gdb_121043                 CCCC1OCC(=O)O1       3.87044    0.852230    0.733400   2.9149   72.88 -0.2717  0.0046  0.2763  1562.9407  0.158618 -460.213027 -460.203958 -460.203013 -460.247833  32.414 -1842.321243 -1853.516631 -1864.184912 -1714.395376
121043  gdb_121044                 CCCN1CCC(=O)C1       3.23211    0.866830    0.777380   2.4676   82.70 -0.2098 -0.0168  0.1930  1569.3613  0.193910 -404.367742 -404.358196 -404.357252 -404.403026  35.238 -2063.468593 -2077.030945 -2089.478841 -1915.990172
121044  gdb_121045                 CCOC1CC(=O)CO1       3.40884    0.931370    0.893080   2.4877   72.38 -0.2453 -0.0231  0.2222  1400.0423  0.157863 -460.188485 -460.179375 -460.178431 -460.223485  32.763 -1826.920917 -1838.090578 -1848.759486 -1699.116787
121045  gdb_121046                 CCOC1CCC(=N)O1       3.10312    1.008170    0.882670   2.9028   77.30 -0.2606  0.0302  0.2908  1406.8820  0.171149 -440.316713 -440.307596 -440.306652 -440.351639  33.208 -1895.114203 -1907.168023 -1918.429927 -1760.526073
121046  gdb_121047                 CCOC1CCC(=O)C1       4.18742    0.796300    0.698780   2.5009   80.09 -0.2366 -0.0163  0.2203  1639.8301  0.181391 -424.259921 -424.250432 -424.249487 -424.295149  34.644 -2008.080883 -2020.790451 -2032.644723 -1867.304887
121047  gdb_121048                 CCOC1CCC(=O)O1       3.12396    1.007350    0.879720   3.6838   72.37 -0.2644  0.0136  0.2780  1388.6026  0.158954 -460.219075 -460.210093 -460.209149 -460.253943  32.284 -1846.116418 -1857.366399 -1868.035307 -1718.229456
121048  gdb_121049                 CCOC1CNC(=O)C1       3.61513    0.872250    0.822360   4.6417   76.73 -0.2371  0.0393  0.2764  1486.8725  0.171091 -440.328998 -440.319706 -440.318762 -440.364068  33.703 -1902.823151 -1914.767157 -1926.029061 -1768.325382
121049  gdb_121050                 CCOC1CNC(=O)O1       3.42803    0.980960    0.857560   4.2750   69.32 -0.2614  0.0556  0.3170  1387.9305  0.147907 -476.277207 -476.268252 -476.267307 -476.311973  31.781 -1733.990600 -1744.368343 -1754.443628 -1612.417006
121050  gdb_121051                 CCOC1COC(=N)C1       3.49289    0.901120    0.855380   3.9835   77.81 -0.2519  0.0325  0.2845  1459.8389  0.170795 -440.302649 -440.293491 -440.292547 -440.337592  33.288 -1886.288916 -1898.317009 -1909.578913 -1751.711454
121051  gdb_121052                 CCOC1COC(=N)O1       3.41435    0.992970    0.872560   3.7713   70.59 -0.2547  0.0560  0.3107  1379.3820  0.147516 -476.245018 -476.236193 -476.235249 -476.279822  31.367 -1713.791712 -1724.251032 -1734.326944 -1592.241964
121052  gdb_121053                 CCOC1COC(=O)C1       3.57992    0.891890    0.846340   5.0860   72.68 -0.2621  0.0161  0.2782  1445.5135  0.158721 -460.205081 -460.196106 -460.195162 -460.239864  32.307 -1837.335057 -1848.589431 -1859.258339 -1709.394757
121053  gdb_121054                 CCOC1COC(=O)O1       3.55591    0.971830    0.855770   5.0013   65.68 -0.2875  0.0413  0.3289  1374.4991  0.135630 -496.153103 -496.144470 -496.143526 -496.187759  30.216 -1668.385161 -1678.076410 -1687.559326 -1553.480106
121054  gdb_121055                 COCC1CC(=O)CN1       3.61709    0.873590    0.845210   2.9824   75.84 -0.2274 -0.0170  0.2104  1453.2546  0.170650 -440.291931 -440.282684 -440.281740 -440.326808  33.516 -1879.563275 -1891.535519 -1902.797423 -1744.944397
121055  gdb_121056                 COCC1CC(=O)CO1       3.15380    0.943180    0.826700   2.2466   72.28 -0.2451 -0.0245  0.2206  1435.6674  0.157715 -460.169956 -460.160722 -460.159777 -460.205046  32.779 -1815.293803 -1826.385652 -1837.053933 -1687.546149
121056  gdb_121057                 COCC1CCC(=N)O1       4.10420    0.852870    0.793380   3.0463   77.36 -0.2560  0.0312  0.2871  1502.7921  0.171277 -440.299730 -440.290545 -440.289601 -440.334590  33.110 -1884.457218 -1896.468367 -1907.730271 -1749.827672
121057  gdb_121058                 COCC1CCC(=O)C1       3.90252    0.801840    0.691760   3.6183   79.99 -0.2345 -0.0117  0.2228  1641.2843  0.181678 -424.253549 -424.244071 -424.243127 -424.288710  34.362 -2004.082396 -2016.798866 -2028.653766 -1863.264356
121058  gdb_121059                 COCC1CCC(=O)N1       3.07801    0.962750    0.814230   4.3523   76.51 -0.2352  0.0376  0.2728  1459.1972  0.171628 -440.325960 -440.316681 -440.315736 -440.360999  33.386 -1900.916779 -1912.868943 -1924.130219 -1766.399557
121059  gdb_121060                 COCC1CCC(=O)O1       4.10551    0.852900    0.792270   4.0317   72.24 -0.2638  0.0149  0.2787  1480.4710  0.159122 -460.202267 -460.193232 -460.192288 -460.237004  32.164 -1835.569247 -1846.785970 -1857.454878 -1707.600081
121060  gdb_121061                 COCC1CNC(=O)C1       3.83543    0.842150    0.807000   3.3693   76.20 -0.2369  0.0380  0.2748  1493.6333  0.171752 -440.323693 -440.314446 -440.313502 -440.358559  33.329 -1899.494216 -1911.466460 -1922.728364 -1764.868435
121061  gdb_121062                 COCC1CNC(=O)N1       3.13273    0.998780    0.850280   4.4784   72.66 -0.2439  0.0632  0.3071  1395.5717  0.160899 -456.383406 -456.374431 -456.373487 -456.417778  32.542 -1788.360489 -1799.614236 -1810.283144 -1659.802093
121062  gdb_121063                 COCC1CNC(=O)O1       4.87155    0.849590    0.774200   4.4414   68.69 -0.2614  0.0519  0.3132  1458.2910  0.148206 -476.258996 -476.249989 -476.249045 -476.294021  31.546 -1722.563033 -1732.908147 -1742.984059 -1601.151964
121063  gdb_121064                 COCC1COC(=N)C1       3.68210    0.869020    0.843510   2.8157   77.21 -0.2539  0.0315  0.2854  1465.1368  0.171456 -440.297379 -440.288252 -440.287308 -440.332115  32.958 -1882.981944 -1895.029489 -1906.291393 -1748.274587
121064  gdb_121065                 COCC1COC(=N)O1       4.60842    0.892530    0.825510   4.0479   69.98 -0.2519  0.0554  0.3073  1410.1583  0.147674 -476.226893 -476.217964 -476.217020 -476.261784  31.337 -1702.418112 -1712.812171 -1722.888083 -1580.922957
121065  gdb_121066                 COCC1COC(=O)C1       3.79835    0.859000    0.830650   4.1586   72.14 -0.2627  0.0153  0.2779  1453.3147  0.159256 -460.199806 -460.190822 -460.189878 -460.234467  32.032 -1834.024947 -1845.273673 -1855.942581 -1706.008091
121066  gdb_121067                 COCC1COC(=O)N1       3.23566    0.992150    0.848110   5.3003   68.90 -0.2602  0.0522  0.3124  1380.3870  0.148380 -476.261215 -476.252397 -476.251453 -476.295692  31.285 -1723.955476 -1734.419188 -1744.495100 -1602.200532
121067  gdb_121068                 COCC1COC(=O)O1       4.43786    0.862270    0.806630   5.0037   65.27 -0.2790  0.0411  0.3202  1427.8168  0.135743 -496.137612 -496.128881 -496.127937 -496.172298  30.131 -1658.664419 -1668.294172 -1677.777088 -1543.778189
121068  gdb_121069                 COCC1OCC(=N)O1       2.71244    1.213910    1.082840   3.2061   69.88 -0.2642  0.0284  0.2926  1208.8573  0.147188 -476.220893 -476.212015 -476.211071 -476.255431  31.407 -1698.653058 -1709.079120 -1719.155032 -1576.936392
121069  gdb_121070                 COCC1OCC(=O)O1       2.37318    1.535680    1.191920   2.6282   64.27 -0.2585  0.0057  0.2642  1082.4589  0.135032 -496.121596 -496.112854 -496.111910 -496.155958  30.528 -1648.614235 -1658.237086 -1667.720002 -1533.524692
121070  gdb_121071                 OCCC1CC(=O)CO1       3.63591    0.826400    0.798540   2.5529   71.56 -0.2447 -0.0251  0.2196  1481.5673  0.158095 -460.177796 -460.168556 -460.167612 -460.212857  33.256 -1820.213474 -1831.301558 -1841.970466 -1692.447621
121071  gdb_121072                 OCCC1CCC(=N)O1       3.08796    0.923020    0.796180   2.6551   76.63 -0.2549  0.0309  0.2858  1475.3702  0.171590 -440.307621 -440.298405 -440.297461 -440.342506  33.626 -1889.408891 -1901.400588 -1912.662492 -1754.795033
121072  gdb_121073                 OCCC1CCC(=O)C1       3.97426    0.745070    0.651820   2.3421   79.17 -0.2361 -0.0135  0.2226  1693.3944  0.182074 -424.259763 -424.250262 -424.249318 -424.294880  34.869 -2007.981737 -2020.683774 -2032.538674 -1867.136087
121073  gdb_121074                 OCCC1CCC(=O)N1       3.81391    0.789130    0.681640   3.6082   76.62 -0.2375  0.0357  0.2732  1625.0551  0.171787 -440.331828 -440.322494 -440.321549 -440.366751  34.026 -1904.599002 -1916.516652 -1927.777929 -1770.008989
121074  gdb_121075                 OCCC1CCC(=O)O1       3.09942    0.914790    0.788100   3.5421   71.44 -0.2665  0.0123  0.2788  1463.8414  0.159476 -460.210163 -460.201097 -460.200152 -460.244960  32.715 -1840.524058 -1851.721328 -1862.389609 -1712.592543
121075  gdb_121076                 OCCC1CNC(=O)C1       5.33539    0.704460    0.643300   4.5303   75.89 -0.2369  0.0366  0.2735  1689.4769  0.171960 -440.329185 -440.319863 -440.318919 -440.363990  33.928 -1902.940495 -1914.865676 -1926.127580 -1768.276436
121076  gdb_121077                 OCCC1CNC(=O)N1       3.24010    0.892800    0.784460   3.7904   72.07 -0.2456  0.0599  0.3055  1467.4370  0.161043 -456.388108 -456.379018 -456.378074 -456.422611  33.249 -1791.311037 -1802.492620 -1813.161528 -1662.834844
121077  gdb_121078                 OCCC1CNC(=O)O1       3.91536    0.828850    0.714660   4.0938   68.58 -0.2639  0.0498  0.3137  1530.5410  0.148615 -476.270041 -476.261124 -476.260180 -476.304584  31.995 -1729.493870 -1739.895459 -1749.971371 -1607.780342
121078  gdb_121079                 OCCC1COC(=N)C1       5.46331    0.710480    0.649880   3.7770   77.14 -0.2552  0.0315  0.2868  1685.7716  0.171653 -440.303153 -440.293921 -440.292977 -440.337908  33.579 -1886.605181 -1898.586838 -1909.848742 -1751.909747
121079  gdb_121080                 OCCC1COC(=N)O1       3.28989    0.923220    0.802940   3.3602   69.42 -0.2564  0.0530  0.3094  1428.7521  0.148047 -476.237060 -476.228168 -476.227224 -476.271790  31.784 -1708.797996 -1719.215273 -1729.291185 -1587.201812
121080  gdb_121081                 OCCC1COC(=O)C1       5.50334    0.707780    0.648290   4.6757   71.82 -0.2634  0.0149  0.2783  1661.9687  0.159504 -460.205440 -460.196369 -460.195424 -460.240099  32.623 -1837.560333 -1848.754466 -1859.422746 -1709.542221
121081  gdb_121082                 OCCC1COC(=O)N1       3.35965    0.883740    0.780010   5.2280   68.35 -0.2617  0.0498  0.3115  1455.8008  0.148513 -476.266042 -476.257109 -476.256165 -476.300650  31.990 -1726.984462 -1737.376011 -1747.451923 -1605.311722
121082  gdb_121083                 OCCC1COC(=O)O1       4.04956    0.824600    0.716410   3.9831   64.92 -0.2802  0.0383  0.3185  1511.6038  0.136114 -496.145627 -496.136887 -496.135943 -496.180264  30.681 -1663.693904 -1673.318009 -1682.800925 -1548.776926
121083  gdb_121084                 OCCC1OCC(=N)O1       3.33726    0.920480    0.798480   2.2928   69.64 -0.2697  0.0203  0.2899  1435.3619  0.147374 -476.229010 -476.219981 -476.219036 -476.263901  32.097 -1703.746548 -1714.077857 -1724.153141 -1582.251393
121084  gdb_121085                 OCCC1OCC(=O)O1       3.43400    0.908020    0.786550   2.1937   65.06 -0.2758  0.0021  0.2778  1427.9583  0.135062 -496.130862 -496.121915 -496.120971 -496.166038  31.176 -1654.428734 -1663.922945 -1673.405861 -1539.849983
121085  gdb_121086                 C1CN(CC1=O)CCO       2.80714    1.091890    0.870500   3.7097   75.67 -0.2066 -0.0106  0.1961  1355.1850  0.170560 -440.288943 -440.279706 -440.278762 -440.323962  33.903 -1877.688278 -1889.666797 -1900.928701 -1743.158506
121086  gdb_121087                 CC1=CC(CCO)CC1       3.59732    0.753520    0.653920   1.4265   89.72 -0.2265  0.0314  0.2578  1770.0212  0.205387 -388.309092 -388.298970 -388.298026 -388.344702  37.109 -2175.269361 -2189.359448 -2202.400340 -2021.618135
121087  gdb_121088                 CC1=CC(CCO)OC1       4.65206    0.736830    0.684740   2.8579   82.52 -0.2286  0.0203  0.2489  1694.5593  0.181268 -424.232007 -424.222082 -424.221138 -424.267549  35.618 -1990.564597 -2003.000570 -2014.855470 -1849.985638
121088  gdb_121089                 CC1=NC(CCO)CO1       3.64625    0.816650    0.710470   1.9794   77.03 -0.2430  0.0252  0.2682  1605.3188  0.170591 -440.307492 -440.297749 -440.296805 -440.343228  34.380 -1889.327943 -1900.988942 -1912.250846 -1755.248095
121089  gdb_121090                 CCCC1CCC(C)=C1       3.49703    0.760370    0.658330   0.2752   97.17 -0.2240  0.0336  0.2576  1837.4115  0.228799 -352.389206 -352.378876 -352.377932 -352.424963  38.373 -2361.874850 -2377.612148 -2391.839032 -2195.200930
121090  gdb_121091                 CCCC1COC(C)=N1       3.55081    0.827980    0.719320   0.9848   84.64 -0.2391  0.0301  0.2692  1665.4472  0.193883 -404.387206 -404.377222 -404.376278 -404.423173  35.642 -2075.682428 -2088.969931 -2101.417827 -1928.632596
121091  gdb_121092                 CCCC1OCC(C)=C1       4.48525    0.746980    0.694540   1.6590   90.18 -0.2246  0.0244  0.2489  1754.1473  0.204521 -388.311720 -388.301532 -388.300588 -388.347534  36.904 -2176.918455 -2190.967126 -2204.008018 -2023.395240
121092  gdb_121093                 CCOC1CCC(C)=C1       3.74207    0.806810    0.704740   1.0648   90.75 -0.2325  0.0271  0.2596  1712.0063  0.204817 -388.309828 -388.299724 -388.298779 -388.345672  36.794 -2175.731208 -2189.832590 -2202.872855 -2022.226819
121093  gdb_121094                 CCOC1OCC(C)=C1       4.19808    0.827780    0.767230   1.2058   83.05 -0.2454  0.0165  0.2618  1599.4936  0.181005 -424.239091 -424.229296 -424.228352 -424.274511  35.126 -1995.009871 -2007.527420 -2019.382320 -1854.354356
121094  gdb_121095                 COCC1CCC(C)=C1       3.47829    0.820800    0.698290   0.9068   90.52 -0.2247  0.0339  0.2586  1705.6479  0.205138 -388.303566 -388.293514 -388.292570 -388.339097  36.524 -2171.801746 -2185.935759 -2198.976651 -2018.100947
121095  gdb_121096                 COCC1COC(C)=N1       4.74091    0.839380    0.773270   0.7335   77.38 -0.2354  0.0272  0.2625  1529.5962  0.170341 -440.298138 -440.288440 -440.287496 -440.333885  33.818 -1883.458223 -1895.147461 -1906.409365 -1749.385278
121096  gdb_121097                 COCC1COC(N)=N1       4.68299    0.819570    0.758840   0.9683   74.07 -0.2225  0.0578  0.2803  1529.6979  0.159882 -456.356689 -456.347317 -456.346373 -456.391907  33.370 -1771.595331 -1782.599957 -1793.268865 -1643.567808
121097  gdb_121098                 COCC1OCC(C)=C1       3.59571    0.850850    0.733610   1.4013   83.22 -0.2271  0.0232  0.2502  1617.0733  0.180946 -424.223535 -424.213640 -424.212696 -424.259108  35.052 -1985.248341 -1997.703139 -2009.558039 -1844.688835
121098  gdb_121099                 NC1=NC(CCO)CO1       3.74458    0.822570    0.717250   2.7832   73.47 -0.2241  0.0541  0.2782  1560.0012  0.160277 -456.363508 -456.354115 -456.353170 -456.398900  33.896 -1775.874315 -1786.865763 -1797.534043 -1647.955978
121099  gdb_121100                  CC1CC(CCO)CO1       4.85364    0.688720    0.636820   1.3380   82.62 -0.2387  0.0763  0.3150  1801.3718  0.205442 -425.434352 -425.424173 -425.423229 -425.470378  36.814 -2117.195286 -2131.248977 -2144.289869 -1963.549080
121100  gdb_121101                  CC1CCC(CCO)C1       4.54518    0.674710    0.618240   1.4278   89.42 -0.2608  0.0795  0.3403  1881.8005  0.229569 -389.510548 -389.500181 -389.499237 -389.546533  38.347 -2301.342194 -2317.055647 -2331.282531 -2134.555322
121101  gdb_121102                  CC1CCC(CCO)O1       3.33835    0.814410    0.693630   1.3928   82.70 -0.2484  0.0805  0.3289  1684.8270  0.205493 -425.439915 -425.429722 -425.428778 -425.476362  36.839 -2120.686118 -2134.731025 -2147.771917 -1967.304093
121102  gdb_121103                  CC1COC(CCO)C1       4.75594    0.708700    0.657310   1.3485   82.73 -0.2403  0.0831  0.3234  1772.3903  0.205464 -425.435507 -425.425308 -425.424364 -425.471687  36.849 -2117.920059 -2131.961200 -2145.002092 -1964.370489
121103  gdb_121104                  CC1COC(CCO)O1       4.71207    0.754020    0.690360   1.9255   75.94 -0.2527  0.0817  0.3344  1670.4961  0.181488 -461.365490 -461.355555 -461.354611 -461.401350  35.227 -1937.650528 -1950.079599 -1961.934499 -1797.015094
121104  gdb_121105                  CC1OCC(CCO)O1       3.66646    0.809130    0.704120   1.5813   75.71 -0.2535  0.0776  0.3312  1627.7525  0.181440 -461.366171 -461.356215 -461.355270 -461.402227  35.242 -1938.077862 -1950.493755 -1962.348027 -1797.565419
121105  gdb_121106                  CCCC1CC(C)CO1       4.61881    0.712170    0.661940   1.5244   90.11 -0.2371  0.0847  0.3218  1842.3835  0.228862 -389.515370 -389.504971 -389.504027 -389.551712  38.098 -2304.368043 -2320.061415 -2334.288299 -2137.805191
121106  gdb_121107                  CCCC1CC(O)CO1       3.02315    0.899980    0.854220   1.7395   82.37 -0.2406  0.0705  0.3111  1524.9604  0.205470 -425.438397 -425.428434 -425.427489 -425.473970  36.668 -2119.733560 -2133.922793 -2146.963058 -1965.803092
121107  gdb_121108                  CCCC1CCC(C)C1       4.44681    0.678160    0.621560   0.1564   96.75 -0.2924  0.0814  0.3738  1954.7755  0.253012 -353.590441 -353.579875 -353.578931 -353.626551  39.595 -2487.809004 -2505.175315 -2520.588191 -2307.985632
121108  gdb_121109                  CCCC1CCC(C)O1       3.25941    0.818750    0.697130   1.1600   90.06 -0.2458  0.0855  0.3313  1754.2292  0.228882 -389.519843 -389.509459 -389.508515 -389.556294  38.096 -2307.174890 -2322.877676 -2337.104560 -2140.680438
121109  gdb_121110                  CCCC1CCC(O)C1       3.80685    0.720880    0.679620   1.6780   88.84 -0.2541  0.0656  0.3197  1796.5799  0.229361 -389.513910 -389.503656 -389.502712 -389.550028  38.398 -2303.451880 -2319.236241 -2333.463125 -2136.748466
121110  gdb_121111                  CCCC1COC(C)C1       4.73751    0.692250    0.640380   1.5881   89.89 -0.2366  0.0832  0.3198  1873.9209  0.228851 -389.514449 -389.504032 -389.503088 -389.550786  38.084 -2303.790107 -2319.472184 -2333.699068 -2137.224118
121111  gdb_121112                  CCCC1COC(C)O1       3.55827    0.815410    0.708930   1.0823   82.99 -0.2517  0.0915  0.3432  1694.9069  0.204907 -425.446288 -425.436145 -425.435201 -425.482508  36.480 -2124.685233 -2138.761515 -2151.802407 -1971.160764
121112  gdb_121113                  CCCC1OCC(C)O1       4.59465    0.756150    0.693590   1.1112   83.29 -0.2493  0.0909  0.3402  1741.8594  0.204915 -425.446089 -425.435939 -425.434995 -425.482140  36.485 -2124.560359 -2138.632248 -2151.673140 -1970.929840
121113  gdb_121114                  CCOC1CC(C)CO1       3.57105    0.843100    0.804980   0.6877   82.74 -0.2565  0.0854  0.3419  1593.5594  0.205555 -425.444447 -425.434535 -425.433591 -425.480301  36.204 -2123.529989 -2137.751226 -2150.792118 -1969.775851
121114  gdb_121115                  CCOC1CC(O)CO1       3.66726    0.843260    0.802480   1.2471   75.60 -0.2565  0.0663  0.3228  1538.3507  0.181894 -461.365860 -461.356178 -461.355234 -461.401658  35.057 -1937.882706 -1950.470537 -1962.325437 -1797.208366
121115  gdb_121116                  CCOC1CCC(C)C1       3.42299    0.810330    0.762560   0.9281   90.11 -0.2431  0.0821  0.3252  1683.6253  0.228890 -389.511851 -389.501634 -389.500690 -389.548243  38.005 -2302.159839 -2317.967418 -2332.194302 -2135.628363
121116  gdb_121117                  CCOC1CCC(C)O1       3.10907    1.039270    0.917330   0.5424   82.03 -0.2533  0.0833  0.3366  1416.8258  0.205612 -425.445408 -425.435576 -425.434632 -425.481000  36.264 -2124.133025 -2138.404462 -2151.445354 -1970.214480
121117  gdb_121118                  CCOC1CCC(O)C1       3.64110    0.815430    0.765560   2.1484   82.87 -0.2425  0.0730  0.3155  1618.8692  0.205461 -425.435180 -425.425276 -425.424331 -425.471076  36.680 -2117.714863 -2131.941120 -2144.981384 -1963.987081
121118  gdb_121119                  CCOC1COC(C)C1       2.71851    1.023680    0.925210   1.8045   82.83 -0.2369  0.0825  0.3194  1436.2802  0.204896 -425.434117 -425.424120 -425.423176 -425.470074  36.374 -2117.047821 -2131.215719 -2144.256611 -1963.358317
121119  gdb_121120                  COCC1CC(C)CO1       3.67787    0.805200    0.705570   1.0460   83.11 -0.2411  0.0856  0.3267  1692.9942  0.205086 -425.427124 -425.416959 -425.416015 -425.463453  36.331 -2112.659651 -2126.722127 -2139.763019 -1959.203580
121120  gdb_121121                  COCC1CC(O)CO1       3.06800    0.981370    0.883850   1.5591   75.54 -0.2442  0.0695  0.3137  1416.5271  0.181873 -461.350903 -461.341236 -461.340292 -461.386134  34.853 -1928.497054 -1941.094297 -1952.949198 -1787.466917
121121  gdb_121122                  COCC1CCC(C)C1       4.23982    0.735490    0.682510   0.8478   90.11 -0.2499  0.0805  0.3304  1783.0966  0.229118 -389.504767 -389.494468 -389.493524 -389.541089  37.825 -2297.714565 -2313.470688 -2327.697572 -2131.139163
121122  gdb_121123                  COCC1CCC(C)O1       3.78753    0.815180    0.755220   1.1513   83.11 -0.2431  0.0845  0.3275  1632.1562  0.205177 -425.431911 -425.421894 -425.420950 -425.467669  36.316 -2115.663536 -2129.818884 -2142.859776 -1961.849158
121123  gdb_121124                  COCC1CCC(O)C1       3.12822    0.897000    0.855620   1.0226   82.36 -0.2448  0.0702  0.3150  1504.3236  0.206045 -425.429541 -425.419702 -425.418758 -425.464949  36.312 -2114.176340 -2128.443385 -2141.484277 -1960.142333
121124  gdb_121125                  COCC1COC(C)C1       3.75777    0.802160    0.772910   1.5901   83.03 -0.2471  0.0846  0.3317  1623.0748  0.205513 -425.428792 -425.418866 -425.417921 -425.464570  36.040 -2113.706336 -2127.918787 -2140.959052 -1959.904507
121125  gdb_121126                  COCC1COC(C)O1       3.85170    0.844780    0.797760   0.6868   76.05 -0.2550  0.0867  0.3417  1542.4730  0.181289 -461.358774 -461.349009 -461.348065 -461.394422  34.651 -1933.436178 -1945.971925 -1957.826825 -1792.667711
121126  gdb_121127                  COCC1OCC(C)O1       2.40252    1.261490    1.067060   1.0980   75.38 -0.2453  0.0845  0.3298  1267.3463  0.181430 -461.355595 -461.345898 -461.344954 -461.391136  34.508 -1931.441327 -1944.019744 -1955.874644 -1790.605717
121127  gdb_121128                  OCCC1CC(O)CO1       3.08657    0.898330    0.851160   2.1457   75.08 -0.2439  0.0694  0.3133  1459.6419  0.182028 -461.358304 -461.348527 -461.347582 -461.393762  35.439 -1933.141248 -1945.669466 -1957.523738 -1792.253555
121128  gdb_121129                  OCCC1CCC(O)C1       3.64793    0.747980    0.709230   2.5640   81.91 -0.2592  0.0730  0.3322  1677.9223  0.206159 -425.434977 -425.425045 -425.424101 -425.470900  36.914 -2117.587479 -2131.796165 -2144.837057 -1963.876639
121129  gdb_121130                  CC1(C)CCC1CCO       2.80472    0.849830    0.782580   1.2953   89.20 -0.2613  0.0798  0.3410  1624.0292  0.227402 -389.486075 -389.475322 -389.474377 -389.521826  40.286 -2285.985167 -2301.456401 -2315.682658 -2119.051457
121130  gdb_121131                  CC1(C)COC1CCO       2.98229    0.864020    0.799650   1.0847   82.27 -0.2427  0.0772  0.3199  1567.5773  0.203588 -425.410151 -425.399528 -425.398583 -425.446227  38.592 -2102.008940 -2115.784018 -2128.824283 -1948.394110
121131  gdb_121132                  CC1(C)OCC1CCO       3.02308    0.839420    0.782820   1.9977   81.83 -0.2397  0.0757  0.3155  1584.9335  0.203335 -425.412929 -425.402270 -425.401326 -425.449004  38.781 -2103.752160 -2117.504648 -2130.545540 -1950.136702
121132  gdb_121133                  CC1(O)CCC1CCO       2.86340    0.855250    0.784910   1.2569   82.23 -0.2524  0.0745  0.3269  1573.9742  0.203672 -425.415531 -425.405000 -425.404055 -425.451110  39.225 -2105.384939 -2119.217747 -2132.258012 -1951.458236
121133  gdb_121134                  CC1(O)COC1CCO       3.03593    0.868150    0.800570   1.3537   75.37 -0.2451  0.0650  0.3101  1518.5067  0.179883 -461.337448 -461.327092 -461.326148 -461.373116  37.516 -1920.053921 -1932.218810 -1944.073710 -1779.298004
121134  gdb_121135                  CCCC1CCC1(C)C       2.77045    0.850450    0.783770   0.0580   96.46 -0.2731  0.0812  0.3543  1693.3417  0.250816 -353.565957 -353.554993 -353.554049 -353.601855  41.554 -2472.445073 -2489.561636 -2504.974512 -2292.488670
121135  gdb_121136                  CCCC1CCC1(C)O       2.82588    0.856210    0.785990   1.2331   89.47 -0.2503  0.0764  0.3267  1643.2819  0.227084 -389.495442 -389.484696 -389.483752 -389.531190  40.496 -2291.863043 -2307.338670 -2321.565554 -2124.927452
121136  gdb_121137                  CCCC1COC1(C)C       2.98281    0.840590    0.784190   1.7879   89.02 -0.2378  0.0794  0.3172  1654.3212  0.226753 -389.493057 -389.482166 -389.481222 -389.529368  40.064 -2290.366434 -2305.751073 -2319.977957 -2123.784130
121137  gdb_121138                  CCCC1OCC1(C)C       2.94287    0.864340    0.801500   1.6269   89.63 -0.2395  0.0783  0.3177  1635.8691  0.226954 -389.490210 -389.479360 -389.478416 -389.526509  39.869 -2288.579916 -2303.990282 -2318.217166 -2121.990082
121138  gdb_121139                  CCCC1OCC1(C)O       2.99502    0.868610    0.802410   2.2399   82.70 -0.2420  0.0660  0.3080  1586.8065  0.203280 -425.417487 -425.406916 -425.405971 -425.453359  38.778 -2106.612346 -2120.420054 -2133.460319 -1952.869504
121139  gdb_121140                  CCOC1CCC1(C)C       2.75144    0.958090    0.867390   0.8644   90.10 -0.2413  0.0866  0.3279  1540.8089  0.226622 -389.489298 -389.478488 -389.477544 -389.525217  40.122 -2288.007628 -2303.443094 -2317.669979 -2121.179340
121140  gdb_121141                  CCOC1CCC1(C)O       2.80711    0.963930    0.869770   1.0042   83.10 -0.2427  0.0797  0.3224  1493.2572  0.202940 -425.417797 -425.407208 -425.406264 -425.453624  39.034 -2106.806874 -2120.603287 -2133.644179 -1953.035794
121141  gdb_121142                  CCOC1COC1(C)C       2.96586    0.946290    0.867800   2.0397   82.86 -0.2412  0.0795  0.3207  1501.8661  0.202411 -425.414599 -425.403855 -425.402911 -425.451048  38.632 -2104.800100 -2118.499249 -2131.540141 -1951.419331
121142  gdb_121143                  COCC1CCC1(C)C       2.84893    0.894890    0.823690   0.9805   90.04 -0.2492  0.0782  0.3275  1589.2054  0.227042 -389.478670 -389.467938 -389.466994 -389.514456  39.772 -2281.338462 -2296.822875 -2311.049759 -2114.426716
121143  gdb_121144                  COCC1CCC1(C)O       2.91201    0.901550    0.826310   1.9269   83.07 -0.2485  0.0729  0.3214  1539.0007  0.203315 -425.407792 -425.397298 -425.396354 -425.443382  38.698 -2100.528647 -2114.384673 -2127.425565 -1946.608847
121144  gdb_121145                  COCC1COC1(C)C       3.09309    0.888090    0.826440   2.1131   82.69 -0.2397  0.0782  0.3178  1545.9853  0.202975 -425.405643 -425.394964 -425.394019 -425.442143  38.264 -2099.180130 -2112.920067 -2125.960331 -1945.831363
121145  gdb_121146                  COCC1OCC1(C)C       2.56936    1.062890    0.920050   1.3613   82.28 -0.2437  0.0684  0.3121  1424.7564  0.203370 -425.401647 -425.391082 -425.390138 -425.437823  38.022 -2096.672604 -2110.484077 -2123.524969 -1943.120524
121146  gdb_121147                  COCC1OCC1(C)O       2.63018    1.072780    0.923670   2.3311   75.47 -0.2466  0.0628  0.3095  1378.1325  0.179459 -461.327979 -461.317616 -461.316672 -461.363926  37.021 -1914.112038 -1926.272535 -1938.127435 -1773.531197
121147  gdb_121148                  CCCC1CCC11CC1       2.95446    0.896200    0.759520   0.1845   93.72 -0.2592  0.0887  0.3479  1642.1228  0.228701 -352.341125 -352.331153 -352.330209 -352.376456  37.830 -2331.703590 -2347.665536 -2361.892420 -2164.762350
121148  gdb_121149                  CCCC1CCC11CO1       3.03817    0.891170    0.754300   1.8096   86.27 -0.2535  0.0751  0.3286  1606.8115  0.204796 -388.268307 -388.258604 -388.257660 -388.303461  36.168 -2149.676407 -2164.029420 -2177.070312 -1995.739036
121149  gdb_121150                  CCCC1COC11CC1       3.21181    0.880190    0.764180   1.8023   86.29 -0.2227  0.0792  0.3019  1602.3951  0.204540 -388.262911 -388.253094 -388.252150 -388.298455  36.346 -2146.290368 -2160.571845 -2173.612737 -1992.597726
121150  gdb_121151                  CCCC1OCC11CC1       3.17960    0.902280    0.779030   1.5843   86.74 -0.2387  0.0771  0.3158  1584.8520  0.204827 -388.264074 -388.254320 -388.253375 -388.299317  36.154 -2147.020161 -2161.341171 -2174.381436 -1993.138639
121151  gdb_121152                  CCCC1OCC11CN1       3.23123    0.899810    0.775950   1.8865   83.10 -0.2423  0.0655  0.3078  1563.2256  0.193650 -404.305593 -404.296008 -404.295064 -404.340708  35.226 -2024.469536 -2038.007415 -2050.455311 -1876.885067
121152  gdb_121153                  CCCC1OCC11CO1       3.29428    0.893300    0.770860   1.6845   79.42 -0.2516  0.0733  0.3249  1552.0716  0.180847 -424.188353 -424.178862 -424.177917 -424.223435  34.516 -1963.171319 -1975.879631 -1987.733904 -1822.303706
121153  gdb_121154                  CCOC1CCC11CC1       2.88163    1.023470    0.840240   0.9592   87.58 -0.2412  0.0849  0.3261  1489.5289  0.204691 -388.263603 -388.253872 -388.252928 -388.298814  36.278 -2146.724604 -2161.060047 -2174.100939 -1992.823002
121154  gdb_121155                  CCOC1CCC11CN1       2.91691    1.022470    0.838190   2.1168   83.85 -0.2391  0.0761  0.3153  1467.9594  0.193576 -404.306219 -404.296663 -404.295719 -404.341301  35.336 -2024.862356 -2038.418433 -2050.866329 -1877.257179
121155  gdb_121156                  CCOC1CCC11CO1       2.96222    1.014150    0.832960   2.1441   80.11 -0.2517  0.0682  0.3200  1458.4373  0.180723 -424.189191 -424.179718 -424.178774 -424.224286  34.648 -1963.697172 -1976.416779 -1988.271679 -1822.837716
121156  gdb_121157                  CCOC1COC11CC1       3.10433    0.999380    0.840440   2.1414   80.22 -0.2270  0.0736  0.3006  1456.5004  0.180460 -424.182469 -424.172912 -424.171968 -424.217799  34.805 -1959.479056 -1972.145953 -1984.000853 -1818.767066
121157  gdb_121158                  COCC1CCC11CC1       3.06119    0.944350    0.796660   0.8779   87.18 -0.2505  0.0906  0.3411  1538.3467  0.204957 -388.253799 -388.244058 -388.243114 -388.289058  36.033 -2140.572506 -2154.901674 -2167.942566 -1986.701024
121158  gdb_121159                  COCC1CCC11CO1       3.15541    0.939270    0.791210   2.0484   79.89 -0.2556  0.0759  0.3316  1502.4136  0.181019 -424.180703 -424.171246 -424.170302 -424.215715  34.376 -1958.370875 -1971.100523 -1982.955423 -1817.459337
121159  gdb_121160                  COCC1COC11CC1       3.38708    0.928390    0.808000   1.9440   79.86 -0.2254  0.0786  0.3040  1491.5716  0.180791 -424.175761 -424.166177 -424.165232 -424.211215  34.556 -1955.269726 -1967.919680 -1979.773952 -1814.635546
121160  gdb_121161                  COCC1OCC11CC1       2.59693    1.170490    0.901070   1.3923   79.40 -0.2424  0.0649  0.3074  1363.5683  0.181197 -424.175985 -424.166525 -424.165581 -424.210924  34.344 -1955.410288 -1968.138053 -1979.992953 -1814.452941
121161  gdb_121162                  COCC1OCC11CN1       2.63715    1.177980    0.904030   2.3142   75.79 -0.2434  0.0578  0.3012  1336.8990  0.170103 -440.217944 -440.208670 -440.207726 -440.252691  33.398 -1833.135767 -1845.091068 -1856.352972 -1698.435312
121162  gdb_121163                  COCC1OCC11CO1       2.66889    1.168290    0.897530   2.4258   72.23 -0.2560  0.0604  0.3163  1329.0916  0.157205 -460.099362 -460.090173 -460.089229 -460.134088  32.705 -1770.995433 -1782.115520 -1792.784428 -1643.019365
121163  gdb_121164                  OCCC1CCC11CC1       2.99322    0.895910    0.758410   1.4365   86.48 -0.2608  0.0798  0.3406  1573.8417  0.205336 -388.261104 -388.251363 -388.250419 -388.296227  36.537 -2145.156459 -2159.485627 -2172.526519 -1991.199636
121164  gdb_121165                  OCCC1CCC11CO1       3.07957    0.890510    0.753250   2.3194   79.07 -0.2558  0.0718  0.3276  1538.2246  0.181385 -424.188210 -424.178725 -424.177781 -424.223189  34.891 -1963.081585 -1975.793663 -1987.648563 -1822.149339
121165  gdb_121166                  OCCC1COC11CC1       3.25251    0.879540    0.762010   2.2742   79.12 -0.2246  0.0745  0.2991  1534.8342  0.181160 -424.182556 -424.172980 -424.172036 -424.217849  35.047 -1959.533649 -1972.188623 -1984.043523 -1818.798441
121166  gdb_121167                  OCCC1OCC11CC1       3.22083    0.902380    0.776860   0.9156   79.41 -0.2419  0.0740  0.3159  1518.0785  0.181420 -424.183934 -424.174386 -424.173442 -424.219052  34.889 -1960.398357 -1973.070901 -1984.925801 -1819.553334
121167  gdb_121168                  OCCC1OCC11CN1       3.27301    0.899840    0.773590   1.1311   75.81 -0.2451  0.0633  0.3084  1496.4371  0.170230 -440.225415 -440.216035 -440.215091 -440.260412  33.961 -1837.823886 -1849.712672 -1860.974576 -1703.280309
121168  gdb_121169                  OCCC1OCC11CO1       3.33924    0.893000    0.768780   0.8323   72.14 -0.2549  0.0699  0.3248  1484.8271  0.157417 -460.108135 -460.098848 -460.097904 -460.143091  33.255 -1776.500569 -1787.559160 -1798.228068 -1648.668828
121169  gdb_121170                   CCCC1COC1=NC       2.39798    0.991270    0.746840   1.8820   85.90 -0.2467  0.0320  0.2787  1605.5000  0.193106 -404.353431 -404.343072 -404.342127 -404.389806  36.328 -2054.488311 -2067.540499 -2079.987767 -1907.694503
121170  gdb_121171                   CCNC1COC1=NC       2.44672    1.038440    0.779090   2.2604   83.06 -0.2271  0.0283  0.2554  1537.4028  0.181776 -420.388987 -420.378792 -420.377848 -420.425160  35.606 -1928.195850 -1940.461768 -1952.316668 -1787.652659
121171  gdb_121172                   CCOC1CNC1=NC       2.46926    1.056730    0.790080   1.7137   83.41 -0.2237  0.0270  0.2507  1519.9891  0.180986 -420.386987 -420.376573 -420.375629 -420.423681  36.223 -1926.940832 -1939.069326 -1950.924226 -1786.724573
121172  gdb_121173                   CCOC1COC1=NC       2.55998    1.033210    0.786110   1.2398   79.54 -0.2428  0.0206  0.2634  1512.5657  0.168981 -440.269416 -440.259295 -440.258351 -440.305707  34.820 -1865.434910 -1876.858711 -1888.120615 -1731.703329
121173  gdb_121174                   CN=C1OCC1CCO       2.43628    0.979520    0.740160   1.7696   78.44 -0.2510  0.0273  0.2783  1547.0892  0.169781 -440.273612 -440.263486 -440.262542 -440.309787  35.086 -1868.067938 -1879.488601 -1890.750505 -1734.263566
121174  gdb_121175                   COCC1COC1=NC       2.24147    1.239170    0.839930   1.4631   78.76 -0.2472  0.0257  0.2730  1394.4721  0.169482 -440.263160 -440.253093 -440.252148 -440.299298  34.562 -1861.509214 -1872.966900 -1884.228177 -1727.681624
121175  gdb_121176                   CCCC1CCC1C#C       2.24771    1.017380    0.767250   0.7162   92.12 -0.2526  0.0495  0.3021  1581.1619  0.204496 -351.120850 -351.110689 -351.109744 -351.156349  37.895 -2193.821665 -2207.887906 -2220.928171 -2040.356809
121176  gdb_121177                   CCCC1CCC1C#N       2.27555    1.020660    0.772000   4.0950   86.74 -0.2990  0.0293  0.3283  1550.1193  0.194335 -367.229896 -367.220085 -367.219141 -367.265307  35.755 -2113.644840 -2127.041529 -2139.489425 -1966.502137
121177  gdb_121178                   CCCC1CNC1C#N       2.33957    1.019810    0.774220   4.5349   83.35 -0.2492  0.0160  0.2652  1527.6008  0.183039 -383.266268 -383.256603 -383.255659 -383.301516  34.950 -1987.864426 -2000.463551 -2012.318452 -1846.996813
121178  gdb_121179                   CCCC1COC1C#C       2.43151    0.994620    0.765980   2.0251   84.53 -0.2513  0.0220  0.2732  1544.7854  0.180465 -387.039032 -387.028960 -387.028016 -387.075624  36.099 -2006.146901 -2018.491258 -2030.346158 -1866.482850
121179  gdb_121180                   CCCC1COC1C#N       2.50028    0.989190    0.769950   4.3786   79.22 -0.2774  0.0008  0.2782  1516.9338  0.170241 -403.145052 -403.135366 -403.134421 -403.180892  34.088 -1924.071233 -1935.768629 -1947.029905 -1790.312670
121180  gdb_121181                   CCCC1OCC1C#C       2.39540    1.023020    0.781990   1.1141   84.86 -0.2494  0.0387  0.2881  1526.2873  0.180579 -387.044090 -387.034068 -387.033124 -387.080041  36.159 -2009.320841 -2021.696574 -2033.551474 -1869.254557
121181  gdb_121182                   CCCC1OCC1C#N       2.43716    1.024040    0.786090   2.8285   79.85 -0.2671  0.0172  0.2844  1497.1848  0.170342 -403.151229 -403.141553 -403.140609 -403.187159  34.051 -1927.947356 -1939.651027 -1950.912931 -1794.245269
121182  gdb_121183                   CCCN1CCC1C#N       2.75768    0.899790    0.720880   4.4012   84.88 -0.2376  0.0159  0.2535  1614.5355  0.182386 -383.265714 -383.256006 -383.255062 -383.301084  34.880 -1987.516786 -2000.088929 -2011.943829 -1846.725729
121183  gdb_121184                   CCNC1CNC1C#N       2.29267    1.105790    0.813440   4.8329   80.78 -0.2288  0.0173  0.2461  1453.8696  0.171554 -399.305242 -399.295647 -399.294703 -399.340556  34.409 -1863.716790 -1875.470661 -1886.732565 -1729.267967
121184  gdb_121185                   CCNC1COC1C#N       2.52133    1.051800    0.806770   4.2568   76.56 -0.2382  0.0009  0.2390  1446.3754  0.158925 -419.184892 -419.175389 -419.174445 -419.220273  33.510 -1800.467021 -1811.390070 -1822.058978 -1672.797804
121185  gdb_121186                   CCOC1CCC1C#C       2.46519    1.089920    0.835470   1.6037   85.60 -0.2425  0.0522  0.2948  1458.9829  0.180325 -387.040485 -387.030535 -387.029591 -387.075985  36.338 -2007.058671 -2019.479584 -2031.334484 -1866.709381
121186  gdb_121187                   CCOC1CCC1C#N       2.49160    1.100100    0.842940   4.8670   80.47 -0.2620  0.0334  0.2954  1426.8075  0.170171 -403.149546 -403.139971 -403.139027 -403.184873  34.193 -1926.891259 -1938.658308 -1949.920212 -1792.810783
121187  gdb_121188                   CCOC1CNC1C#N       2.27671    1.183740    0.850410   5.4941   77.22 -0.2468  0.0174  0.2643  1390.7362  0.158638 -419.183067 -419.173559 -419.172614 -419.218442  33.536 -1799.321817 -1810.241728 -1820.910009 -1671.648835
121188  gdb_121189                   CCOC1COC1C#C       2.43791    1.122560    0.836440   2.4606   78.30 -0.2515  0.0224  0.2739  1412.7227  0.156249 -422.956572 -422.946745 -422.945800 -422.992628  34.601 -1818.069276 -1828.789639 -1839.457920 -1691.183818
121189  gdb_121190                   CCOC1COC1C#N       2.39111    1.239630    0.906070   4.3799   72.85 -0.2752 -0.0029  0.2723  1309.0769  0.146151 -439.064588 -439.055215 -439.054271 -439.100062  32.552 -1737.246116 -1747.362189 -1757.438101 -1616.372823
121190  gdb_121191                   COCC1CCC1C#C       2.36294    1.073300    0.808200   0.4595   85.53 -0.2502  0.0469  0.2972  1474.4574  0.180825 -387.034157 -387.024262 -387.023318 -387.069457  36.062 -2003.087794 -2015.543220 -2027.398120 -1862.613002
121191  gdb_121192                   COCC1CCC1C#N       2.39635    1.075910    0.813220   3.1504   80.23 -0.2621  0.0267  0.2887  1443.8748  0.170619 -403.142786 -403.133228 -403.132284 -403.178015  33.948 -1922.649298 -1934.427014 -1945.688918 -1788.507327
121192  gdb_121193                   COCC1CNC1C#N       2.46888    1.072810    0.814750   3.5359   76.81 -0.2498  0.0132  0.2630  1423.2124  0.159290 -419.179048 -419.169616 -419.168672 -419.214171  33.170 -1796.799858 -1807.767460 -1818.436368 -1668.968745
121193  gdb_121194                   COCC1COC1C#C       2.50836    1.061510    0.809780   2.0611   78.12 -0.2524  0.0187  0.2711  1435.3011  0.156846 -422.951688 -422.941933 -422.940989 -422.987450  34.269 -1815.004522 -1825.770066 -1836.438974 -1687.934577
121194  gdb_121195                   COCC1COC1C#N       2.56357    1.058480    0.813210   3.6093   72.86 -0.2705 -0.0030  0.2675  1408.1151  0.146479 -439.057207 -439.047744 -439.046800 -439.093046  32.296 -1732.614472 -1742.674069 -1752.749981 -1611.970220
121195  gdb_121196                   COCC1NCC1C#N       2.18102    1.369350    0.962930   4.0595   75.61 -0.2450  0.0226  0.2675  1255.2949  0.159321 -419.178732 -419.169316 -419.168371 -419.213880  33.182 -1796.601565 -1807.579208 -1818.247488 -1668.786139
121196  gdb_121197                   COCC1OCC1C#C       2.22957    1.267880    0.886380   1.0120   77.48 -0.2528  0.0393  0.2921  1339.5562  0.156773 -422.954359 -422.944548 -422.943604 -422.990411  34.389 -1816.680598 -1827.411002 -1838.079910 -1689.792631
121197  gdb_121198                   COCC1OCC1C#N       2.29683    1.307420    0.915410   2.2539   72.38 -0.2647  0.0191  0.2837  1285.2242  0.146558 -439.061739 -439.052302 -439.051358 -439.097506  32.294 -1735.458343 -1745.534255 -1755.610167 -1614.768910
121198  gdb_121199                   OCCC1CCC1C#C       2.27691    1.018010    0.767340   1.9442   85.02 -0.2537  0.0478  0.3015  1517.3550  0.181099 -387.040430 -387.030496 -387.029552 -387.075742  36.598 -2007.024158 -2019.455111 -2031.310011 -1866.556896
121199  gdb_121200                   OCCC1CCC1C#N       2.31053    1.018090    0.771120   5.3251   79.64 -0.2710  0.0273  0.2984  1488.2435  0.170914 -403.148908 -403.139325 -403.138381 -403.184113  34.468 -1926.490908 -1938.252937 -1949.514841 -1792.333876
121200  gdb_121201                   OCCC1CNC1C#N       2.37558    1.017200    0.772210   5.8277   76.25 -0.2509  0.0143  0.2651  1466.6193  0.159520 -419.185103 -419.175634 -419.174689 -419.220226  33.701 -1800.599425 -1811.543809 -1822.212090 -1672.768312
121201  gdb_121202                   OCCC1COC1C#C       2.48420    0.988940    0.763750   2.5052   77.42 -0.2536  0.0209  0.2745  1482.6706  0.157059 -422.958398 -422.948566 -422.947622 -422.994408  34.817 -1819.215107 -1829.932333 -1840.601241 -1692.300784
121202  gdb_121203                   OCCC1COC1C#N       2.54565    0.985200    0.767520   5.4753   72.15 -0.2787 -0.0008  0.2778  1454.9969  0.146738 -439.063879 -439.054406 -439.053462 -439.099494  32.830 -1736.801212 -1746.854534 -1756.930446 -1616.016398
121203  gdb_121204                   OCCC1NCC1C#N       2.55905    0.979730    0.772150   4.2914   76.26 -0.2469  0.0233  0.2702  1471.8883  0.159825 -419.189696 -419.180280 -419.179336 -419.224824  33.581 -1803.481574 -1814.459216 -1825.128124 -1675.653598
121204  gdb_121205                   OCCC1OCC1C#C       2.44094    1.010260    0.775740   1.9910   77.39 -0.2523  0.0340  0.2863  1470.2197  0.157209 -422.964036 -422.954221 -422.953277 -423.000002  34.896 -1822.753003 -1833.480897 -1844.149805 -1695.811070
121205  gdb_121206                   OCCC1OCC1C#N       2.49075    1.010340    0.780160   2.8487   72.40 -0.2672  0.0125  0.2797  1440.8112  0.147003 -439.070627 -439.061206 -439.060262 -439.106240  32.779 -1741.035643 -1751.121595 -1761.197507 -1620.249573
121206  gdb_121207                   OCCN1CCC1C#N       3.10638    0.977020    0.793800   4.1416   77.61 -0.2350  0.0171  0.2521  1427.2160  0.159067 -419.186772 -419.177394 -419.176450 -419.221666  33.545 -1801.646737 -1812.648225 -1823.317133 -1673.671925
121207  gdb_121208                   CCCC1CCC1C=O       2.37871    0.925920    0.718950   2.9725   86.91 -0.2427 -0.0193  0.2234  1651.2424  0.204486 -388.297169 -388.286995 -388.286051 -388.333404  36.709 -2167.787571 -2181.845028 -2194.885920 -2014.528538
121208  gdb_121209                   CCCC1CCN1C=O       2.40204    0.981180    0.742050   4.1610   85.12 -0.2391  0.0245  0.2636  1590.1048  0.193900 -404.369767 -404.359798 -404.358854 -404.405676  35.463 -2064.739298 -2078.036214 -2090.484110 -1917.653071
121209  gdb_121210                   CCCC1COC1C=O       2.69020    0.929420    0.779060   3.8073   79.29 -0.2420 -0.0277  0.2142  1541.7705  0.180544 -424.215132 -424.205181 -424.204237 -424.251397  34.826 -1979.975383 -1992.395041 -2004.249941 -1839.850113
121210  gdb_121211                   CCCC1OCC1C=O       2.46036    0.941810    0.732680   1.3963   80.12 -0.2483 -0.0328  0.2155  1593.3203  0.180665 -424.219654 -424.209673 -424.208729 -424.256107  34.962 -1982.812978 -1995.213811 -2007.068711 -1842.805680
121211  gdb_121212                   CCOC1CCC1C=O       2.33996    1.063890    0.792680   3.8477   80.56 -0.2411 -0.0145  0.2266  1499.1732  0.180350 -424.219441 -424.209489 -424.208545 -424.255600  35.198 -1982.679319 -1995.098350 -2006.953250 -1842.487533
121212  gdb_121213                   CCOC1CNC1C=O       2.18889    1.146030    0.823760   3.7963   76.90 -0.2301 -0.0213  0.2088  1440.1728  0.168913 -440.256741 -440.246871 -440.245927 -440.292893  34.494 -1857.481233 -1869.062539 -1880.324443 -1723.662429
121213  gdb_121214                   CCOC1COC1C=O       2.36759    1.249870    0.898060   2.1899   72.42 -0.2475 -0.0357  0.2118  1322.2823  0.156406 -460.139004 -460.129354 -460.128410 -460.174572  33.533 -1795.871145 -1806.701950 -1817.370858 -1668.423439
121214  gdb_121215                   COCC1CCC1C=O       2.33809    1.114850    0.823840   1.8363   80.31 -0.2441 -0.0218  0.2222  1443.1404  0.180685 -424.210625 -424.200717 -424.199773 -424.246412  34.860 -1977.147200 -1989.593841 -2001.448741 -1836.721981
121215  gdb_121216                   COCC1CCN1C=O       2.32794    1.113170    0.796650   4.8860   78.63 -0.2362  0.0305  0.2666  1458.4302  0.170073 -440.283344 -440.273555 -440.272611 -440.319353  33.727 -1874.174855 -1885.806990 -1897.068894 -1740.266317
121216  gdb_121217                   COCC1COC1C=O       2.39391    1.086620    0.804980   1.6017   72.59 -0.2470 -0.0363  0.2107  1428.1404  0.156454 -460.130551 -460.120700 -460.119756 -460.167001  33.318 -1790.566811 -1801.271487 -1811.940395 -1663.672569
121217  gdb_121218                   COCC1OCC1C=O       2.54697    1.088250    0.824320   2.1611   73.59 -0.2472 -0.0343  0.2128  1414.2426  0.156496 -460.129399 -460.119594 -460.118650 -460.165863  33.203 -1789.843921 -1800.577462 -1811.246370 -1662.958463
121218  gdb_121219                   OCCC1CCC1C=O       2.42025    0.920070    0.715840   4.2147   79.69 -0.2436 -0.0204  0.2232  1588.2700  0.181064 -424.216615 -424.206650 -424.205705 -424.252715  35.434 -1980.905978 -1993.316851 -2005.171124 -1840.677170
121219  gdb_121220                   OCCC1CCN1C=O       2.44956    0.973820    0.737350   3.2440   77.88 -0.2421  0.0217  0.2638  1528.2324  0.170396 -440.289264 -440.279483 -440.278539 -440.325105  34.220 -1877.889708 -1889.526863 -1900.788767 -1743.875749
121220  gdb_121221                   OCCC1COC1C=O       2.75969    0.921980    0.775000   4.3967   72.12 -0.2431 -0.0289  0.2142  1480.0601  0.157033 -460.134431 -460.124671 -460.123727 -460.170656  33.573 -1793.001546 -1803.763325 -1814.432233 -1665.966114
121221  gdb_121222                   OCCC1OCC1C=O       2.50383    0.936120    0.728890   2.6453   72.83 -0.2505 -0.0341  0.2163  1531.9554  0.157202 -460.139049 -460.129253 -460.128309 -460.175441  33.715 -1795.899383 -1806.638572 -1817.307480 -1668.968745
121222  gdb_121223                   OCCN1CCC1C=O       3.29105    0.897100    0.746230   3.2573   77.58 -0.2235 -0.0260  0.1975  1510.2627  0.169228 -440.258222 -440.248448 -440.247504 -440.293927  34.525 -1858.410574 -1870.052121 -1881.314025 -1724.311273
121223  gdb_121224                    CCC1CCC1CCO       2.84313    0.781770    0.658260   1.3082   89.52 -0.2612  0.0814  0.3426  1799.9866  0.228377 -389.481419 -389.470727 -389.469783 -389.517684  39.171 -2283.063485 -2298.572997 -2312.799881 -2116.452315
121224  gdb_121225                    CCC1CCC1COC       2.85713    0.834210    0.704450   0.9942   90.21 -0.2495  0.0821  0.3317  1735.9719  0.227971 -389.474810 -389.464143 -389.463198 -389.511082  38.668 -2278.916278 -2294.441478 -2308.667734 -2112.309501
121225  gdb_121226                    CCC1COC1CCO       2.94447    0.801720    0.676930   1.0077   82.42 -0.2423  0.0778  0.3201  1733.0273  0.204481 -425.406223 -425.395584 -425.394640 -425.443491  37.494 -2099.544085 -2113.309122 -2126.350015 -1946.677245
121226  gdb_121227                    CCC1COC1COC       2.12737    1.080740    0.772660   1.4547   82.47 -0.2436  0.0697  0.3133  1563.6312  0.204218 -425.397806 -425.387263 -425.386319 -425.434817  36.948 -2094.262342 -2108.087620 -2121.128512 -1941.234232
121227  gdb_121228                    CCC1OCC1CCO       3.00176    0.788570    0.670920   2.2109   82.49 -0.2407  0.0754  0.3161  1739.9956  0.204469 -425.406074 -425.395464 -425.394520 -425.443106  37.475 -2099.450586 -2113.233821 -2126.274713 -1946.435654
121228  gdb_121229                    CCC1OCC1COC       3.12429    0.827200    0.707290   1.9619   83.26 -0.2407  0.0845  0.3253  1693.6750  0.204188 -425.399073 -425.388520 -425.387576 -425.435842  36.952 -2095.057396 -2108.876399 -2121.917291 -1941.877429
121229  gdb_121230                    CCCC1CCC1CC       2.67441    0.802060    0.673840   0.1126   96.72 -0.2769  0.0843  0.3613  1846.6777  0.251731 -353.561365 -353.550451 -353.549507 -353.597800  40.455 -2469.563552 -2486.711490 -2502.124367 -2289.944121
121230  gdb_121231                    CCCC1CCC1CO       2.92309    0.779180    0.662250   1.3154   89.57 -0.2600  0.0781  0.3381  1801.4765  0.228252 -389.482007 -389.471280 -389.470335 -389.518370  39.219 -2283.432460 -2298.920010 -2313.146266 -2116.882786
121231  gdb_121232                    CCCC1CCC1OC       2.80981    0.842240    0.700790   1.0024   90.52 -0.2428  0.0830  0.3258  1750.1595  0.227673 -389.478723 -389.468001 -389.467057 -389.515166  38.855 -2281.371720 -2296.862408 -2311.089292 -2114.872247
121232  gdb_121233                    CCCC1COC1CC       2.95475    0.790890    0.673960   1.7811   89.68 -0.2387  0.0825  0.3212  1807.3885  0.227950 -389.486229 -389.475428 -389.474484 -389.523273  38.730 -2286.081803 -2301.522917 -2315.749801 -2119.959463
121233  gdb_121234                    CCCC1COC1CO       3.16967    0.776390    0.671490   2.8618   81.94 -0.2448  0.0657  0.3104  1747.9681  0.205053 -425.408002 -425.397684 -425.396740 -425.444362  37.039 -2100.660424 -2114.626891 -2127.667783 -1947.223805
121234  gdb_121235                    CCCC1OCC1CC       2.90764    0.802090    0.679060   1.7065   89.75 -0.2389  0.0816  0.3206  1801.3117  0.227955 -389.486198 -389.475392 -389.474448 -389.523319  38.727 -2286.062350 -2301.500327 -2315.727211 -2119.988328
121235  gdb_121236                    CCCC1OCC1CO       3.03080    0.798910    0.680510   2.0939   82.73 -0.2400  0.0701  0.3101  1733.4796  0.204466 -425.406423 -425.395846 -425.394901 -425.443196  37.470 -2099.669587 -2113.473530 -2126.513794 -1946.492130
121236  gdb_121237                    CCCC1OCC1OC       2.84160    0.870510    0.722180   2.0665   83.40 -0.2444  0.0747  0.3190  1679.4068  0.203914 -425.401898 -425.391346 -425.390402 -425.438690  37.102 -2096.830109 -2110.649739 -2123.690631 -1943.664574
121237  gdb_121238                    CCOC1CCC1CC       2.65600    0.900590    0.728250   0.9079   90.35 -0.2414  0.0849  0.3263  1698.0268  0.227602 -389.484654 -389.473947 -389.473003 -389.521142  38.944 -2285.093476 -2300.593576 -2314.820460 -2118.622241
121238  gdb_121239                    CCOC1CCC1CO       2.76046    0.899450    0.733660   1.3710   83.07 -0.2427  0.0789  0.3216  1628.0479  0.204246 -425.405462 -425.394979 -425.394035 -425.441798  37.659 -2099.066551 -2112.929480 -2125.970372 -1945.614872
121239  gdb_121240                    CCOC1CCC1OC       2.60745    0.970660    0.783270   1.3759   84.13 -0.2361  0.0794  0.3155  1583.6095  0.203574 -425.395851 -425.385392 -425.384448 -425.432181  37.286 -2093.035562 -2106.913551 -2119.954443 -1939.580118
121240  gdb_121241                    CCOC1COC1CC       2.79768    0.908580    0.743120   2.1508   83.32 -0.2433  0.0759  0.3192  1637.9350  0.203741 -425.407369 -425.396815 -425.395870 -425.444210  37.219 -2100.263210 -2114.081586 -2127.121851 -1947.128424
121241  gdb_121242                    CCOC1COC1CO       2.94746    0.902020    0.748410   3.5082   75.73 -0.2462  0.0606  0.3069  1569.8683  0.180915 -461.329021 -461.318962 -461.318018 -461.365184  35.520 -1914.765902 -1927.117162 -1938.972062 -1774.320603
121242  gdb_121243                    COC1CCC1CCO       2.69801    0.860700    0.710580   1.7966   83.02 -0.2440  0.0801  0.3241  1665.5117  0.204351 -425.399066 -425.388566 -425.387621 -425.435371  37.560 -2095.053003 -2108.905264 -2121.945529 -1941.581872
121243  gdb_121244                    COC1COC1CCO       2.89274    0.860530    0.715170   3.2020   75.85 -0.2481  0.0692  0.3174  1620.2602  0.180601 -461.322057 -461.311754 -461.310810 -461.358563  35.839 -1910.395930 -1922.594077 -1934.448977 -1770.165866
121244  gdb_121245                    COCC1CCC1CO       2.91850    0.833280    0.704350   2.0713   83.09 -0.2515  0.0749  0.3264  1670.7829  0.204585 -425.394525 -425.384089 -425.383145 -425.430620  37.374 -2092.203485 -2106.095907 -2119.136799 -1938.600577
121245  gdb_121246                    COCC1CCC1OC       2.82825    0.902650    0.748060   1.1924   83.61 -0.2429  0.0819  0.3248  1619.4090  0.204136 -425.392857 -425.382424 -425.381480 -425.429045  37.004 -2091.156800 -2105.051104 -2118.091996 -1937.612250
121246  gdb_121247                    COCC1COC1CO       3.33918    0.810820    0.701560   2.6159   75.65 -0.2473  0.0677  0.3150  1638.9889  0.181300 -461.320517 -461.310409 -461.309465 -461.356910  35.251 -1909.429566 -1921.750078 -1933.604978 -1769.128594
121247  gdb_121248                    COCC1OCC1CO       2.17696    1.084390    0.779680   1.6794   75.24 -0.2461  0.0647  0.3109  1497.7684  0.181068 -461.317996 -461.307742 -461.306798 -461.354712  35.581 -1907.847616 -1920.076511 -1931.931411 -1767.749329
121248  gdb_121249                    COCC1OCC1OC       2.92262    0.907430    0.743850   2.7173   76.69 -0.2445  0.0690  0.3135  1590.3058  0.180008 -461.311997 -461.301682 -461.300738 -461.348617  35.352 -1904.083189 -1916.273807 -1928.128707 -1763.924661
121249  gdb_121250                    OCCC1CCC1CO       2.96024    0.778060    0.660410   1.2865   82.30 -0.2607  0.0767  0.3374  1731.2389  0.204895 -425.402067 -425.391569 -425.390625 -425.438217  37.932 -2096.936158 -2110.789674 -2123.830566 -1943.367763
121250  gdb_121251                    OCCC1COC1CO       3.21573    0.774720    0.668940   3.6156   74.79 -0.2463  0.0635  0.3098  1678.8795  0.181600 -461.327691 -461.317582 -461.316638 -461.363897  35.775 -1913.931315 -1926.251200 -1938.106100 -1773.512999
121251  gdb_121252                    OCCC1OCC1CO       3.07204    0.798370    0.678450   0.8418   75.39 -0.2433  0.0682  0.3115  1664.5935  0.181089 -461.326378 -461.316026 -461.315082 -461.362916  36.201 -1913.107396 -1925.274796 -1937.129696 -1772.897413
121252  gdb_121253                  CCCC1CCC2CC12       3.74094    0.853910    0.766400   0.2211   92.42 -0.2586  0.0860  0.3446  1624.1842  0.230820 -352.369724 -352.360408 -352.359464 -352.404088  36.237 -2349.649720 -2366.023312 -2380.250196 -2182.101679
121253  gdb_121254                  CCCC1CCC2OC12       3.89900    0.864440    0.778190   1.7955   85.33 -0.2537  0.0884  0.3421  1569.3674  0.206641 -388.297646 -388.288538 -388.287594 -388.331910  34.665 -2168.086893 -2182.813274 -2195.854166 -2013.591040
121254  gdb_121255                  CCCC1COC2CC12       3.87597    0.865910    0.780330   1.5006   84.85 -0.2261  0.0829  0.3091  1562.5260  0.206618 -388.284538 -388.275430 -388.274486 -388.318774  34.803 -2159.861505 -2174.587886 -2187.628778 -2005.348082
121255  gdb_121256                  CCCC1OCC2CC12       3.91115    0.896900    0.808840   1.3829   86.01 -0.2469  0.0887  0.3356  1533.9925  0.206681 -388.294412 -388.285330 -388.284386 -388.328637  34.657 -2166.057529 -2180.800225 -2193.841117 -2011.537203
121256  gdb_121257                  CCCC1OCC2NC12       3.89795    0.913500    0.821870   2.6922   82.92 -0.2367  0.0748  0.3116  1498.6377  0.195212 -404.333166 -404.324192 -404.323248 -404.367341  33.864 -2041.771841 -2055.693129 -2068.141025 -1893.597514
121257  gdb_121258                  CCCC1OCC2OC12       3.96527    0.916600    0.825860   2.0172   79.07 -0.2533  0.0892  0.3425  1475.3367  0.182379 -424.216736 -424.207844 -424.206900 -424.250913  33.094 -1980.981907 -1994.066097 -2005.920997 -1839.546399
121258  gdb_121259                  CCOC1CCC2CC12       3.79416    0.938860    0.833230   1.0176   86.14 -0.2409  0.0844  0.3253  1492.4238  0.206797 -388.290068 -388.280976 -388.280032 -388.324448  34.668 -2163.331630 -2178.068051 -2191.108943 -2008.908568
121259  gdb_121260                  CCOC1CCC2NC12       3.94135    0.936720    0.833740   1.7335   82.93 -0.2294  0.0780  0.3074  1473.1822  0.195320 -404.331060 -404.322088 -404.321144 -404.365379  33.895 -2040.450308 -2054.372850 -2066.820746 -1892.366341
121260  gdb_121261                  CCOC1CCC2OC12       4.02817    0.937590    0.836450   2.5826   79.04 -0.2462  0.0831  0.3293  1452.2880  0.182460 -424.215311 -424.206412 -424.205468 -424.249634  33.147 -1980.087707 -1993.167504 -2005.022404 -1838.743815
121261  gdb_121262                  CCOC1CCN2CC12       3.95048    0.938530    0.839630   1.8812   82.40 -0.2292  0.0825  0.3116  1463.3470  0.195075 -404.324854 -404.315889 -404.314945 -404.359164  33.767 -2036.555987 -2050.482921 -2062.930817 -1888.466373
121262  gdb_121263                  CCOC1COC2CC12       3.89973    0.956660    0.852780   1.2725   78.61 -0.2307  0.0806  0.3113  1428.2459  0.182470 -424.203491 -424.194574 -424.193630 -424.237829  33.265 -1972.670550 -1985.739053 -1997.593953 -1831.336071
121263  gdb_121264                  CCOC1OCC2CC12       3.92900    0.994080    0.882800   1.1667   79.57 -0.2544  0.0907  0.3452  1402.1811  0.182873 -424.219615 -424.210762 -424.209818 -424.253884  32.980 -1982.788505 -1995.897169 -2007.752069 -1841.410728
121264  gdb_121265                  CCOC1OCC2NC12       3.98311    0.998280    0.885710   2.4950   76.45 -0.2399  0.0745  0.3144  1382.0850  0.171214 -440.255553 -440.246770 -440.245826 -440.289945  32.239 -1856.735753 -1868.999161 -1880.261065 -1721.812532
121265  gdb_121266                  CCOC1OCC2OC12       4.05491    1.001840    0.890710   2.4064   72.60 -0.2560  0.0789  0.3348  1359.4238  0.158406 -460.138560 -460.129868 -460.128924 -460.172921  31.456 -1795.592531 -1807.024490 -1817.693398 -1667.387422
121266  gdb_121267                  COCC1CCC2CC12       3.84778    0.909610    0.812320   0.8192   85.95 -0.2493  0.0890  0.3383  1509.1791  0.207091 -388.283794 -388.274749 -388.273805 -388.317940  34.427 -2159.394638 -2174.160553 -2187.201445 -2004.824739
121267  gdb_121268                  COCC1CCC2CN12       3.32145    1.097590    1.002940   1.3310   82.25 -0.2226  0.0849  0.3076  1309.3223  0.195533 -404.321574 -404.312713 -404.311769 -404.355421  33.496 -2034.497757 -2048.489953 -2060.937849 -1886.117606
121268  gdb_121269                  COCC1CCC2OC12       4.00854    0.921610    0.825280   1.1183   78.86 -0.2519  0.0924  0.3443  1455.1945  0.182855 -424.211367 -424.202487 -424.201543 -424.245579  32.880 -1977.612811 -1990.704532 -2002.559432 -1836.199266
121269  gdb_121270                  COCC1COC2CC12       3.97343    0.928910    0.832800   2.2247   78.44 -0.2276  0.0845  0.3121  1442.7495  0.182846 -424.198626 -424.189758 -424.188814 -424.232743  33.020 -1969.617719 -1982.716969 -1994.571869 -1828.144560
121270  gdb_121271                  COCC1OCC2CC12       3.83858    0.973350    0.860850   0.7962   79.24 -0.2488  0.0871  0.3359  1415.5048  0.183004 -424.205959 -424.197134 -424.196190 -424.240049  32.839 -1974.219243 -1987.345476 -1999.200376 -1832.729141
121271  gdb_121272                  COCC1OCC2NC12       3.87437    0.996080    0.876090   1.8690   76.03 -0.2392  0.0769  0.3161  1378.2442  0.171533 -440.245539 -440.236798 -440.235854 -440.279645  32.069 -1850.451877 -1862.741641 -1874.003545 -1715.349190
121272  gdb_121273                  COCC1OCC2OC12       3.96024    1.000810    0.882330   1.0769   72.22 -0.2543  0.0817  0.3359  1355.3324  0.158672 -460.128797 -460.120131 -460.119186 -460.162912  31.312 -1789.466160 -1800.914434 -1811.582715 -1661.106684
121273  gdb_121274                  OCCC1CCC2CC12       3.81967    0.851610    0.763400   1.4581   85.15 -0.2604  0.0818  0.3422  1555.8255  0.207427 -388.289702 -388.280610 -388.279666 -388.323866  34.963 -2163.101962 -2177.838383 -2190.879275 -2008.543357
121274  gdb_121275                  OCCC1CCC2CN12       3.77922    0.915980    0.815280   0.9259   81.67 -0.2278  0.0833  0.3110  1465.9565  0.195772 -404.329231 -404.320307 -404.319363 -404.363218  34.067 -2039.302594 -2053.255256 -2065.703152 -1891.010294
121275  gdb_121276                  OCCC1CCC2OC12       3.99486    0.861140    0.774150   2.9141   78.06 -0.2556  0.0792  0.3348  1502.5124  0.183167 -424.217430 -424.208517 -424.207573 -424.251591  33.414 -1981.417398 -1994.488411 -2006.343311 -1839.971850
121276  gdb_121277                  OCCC1CCN2CC12       4.00132    0.848460    0.766530   2.1732   81.46 -0.2271  0.0774  0.3044  1529.0391  0.195812 -404.325942 -404.316986 -404.316042 -404.360047  34.010 -2037.238716 -2051.171299 -2063.619195 -1889.020463
121277  gdb_121278                  OCCC1COC2CC12       3.96161    0.863420    0.777290   1.2948   77.67 -0.2283  0.0762  0.3045  1494.6572  0.183205 -424.204359 -424.195479 -424.194535 -424.238406  33.520 -1973.215228 -1986.306948 -1998.161848 -1831.698143
121278  gdb_121279                  OCCC1OCC2CC12       4.00273    0.896020    0.805920   1.4160   78.67 -0.2500  0.0839  0.3339  1465.8793  0.183320 -424.214455 -424.205597 -424.204653 -424.248471  33.381 -1979.550559 -1992.656085 -2004.510985 -1838.014022
121279  gdb_121280                  OCCC1OCC2NC12       3.97766    0.905740    0.816080   3.4442   75.32 -0.2394  0.0712  0.3106  1435.3112  0.171976 -440.253819 -440.245107 -440.244163 -440.287779  32.557 -1855.647652 -1867.955614 -1879.217518 -1720.453348
121280  gdb_121281                  OCCC1OCC2OC12       4.04986    0.908490    0.819740   2.4233   71.52 -0.2558  0.0824  0.3382  1412.4685  0.159121 -460.137115 -460.128482 -460.127538 -460.171086  31.791 -1794.685780 -1806.154762 -1816.823670 -1666.235943
121281  gdb_121282                   CC1=CCCC1CCO       2.72652    0.940350    0.732710   1.2908   88.67 -0.2252  0.0348  0.2600  1590.8772  0.205740 -388.308251 -388.298283 -388.297339 -388.343383  36.934 -2174.741626 -2188.928350 -2201.969242 -2020.790451
121282  gdb_121283                   CC1=CCOC1CCO       2.73848    0.980870    0.770010   2.5020   81.69 -0.2283  0.0215  0.2497  1510.3369  0.181388 -424.231509 -424.221626 -424.220682 -424.266940  35.554 -1990.252098 -2002.714426 -2014.569326 -1849.603485
121283  gdb_121284                   CCCC1CCC=C1C       2.68599    0.941690    0.734090   0.2418   95.96 -0.2233  0.0363  0.2596  1658.4623  0.229217 -352.388135 -352.377974 -352.377030 -352.423384  38.173 -2361.202788 -2377.046135 -2391.273019 -2194.210093
121284  gdb_121285                   CCCC1OCC=C1C       2.69483    0.991370    0.776990   1.5936   89.25 -0.2240  0.0255  0.2495  1569.4968  0.204675 -388.311132 -388.301004 -388.300060 -388.346781  36.824 -2176.549479 -2190.635802 -2203.676694 -2022.922726
121285  gdb_121286                   CCOC1CCC=C1C       2.87359    1.031710    0.807770   0.9981   89.77 -0.2295  0.0301  0.2595  1512.2522  0.204913 -388.308320 -388.298251 -388.297307 -388.344026  36.787 -2174.784924 -2188.908269 -2201.949161 -2021.193939
121286  gdb_121287                   CCOC1OCC=C1C       2.64145    1.120920    0.865280   0.8849   82.36 -0.2419  0.0192  0.2611  1424.0317  0.181039 -424.239609 -424.229814 -424.228870 -424.274976  35.100 -1995.334920 -2007.852470 -2019.707370 -1854.646148
121287  gdb_121288                   COCC1CCC=C1C       2.62555    1.096250    0.867040   1.0209   89.10 -0.2226  0.0356  0.2582  1446.8415  0.205413 -388.302152 -388.292161 -388.291217 -388.337467  36.436 -2170.914449 -2185.086739 -2198.127631 -2017.078107
121288  gdb_121289                   COCC1OCC=C1C       2.87266    1.092170    0.847590   1.2997   82.42 -0.2259  0.0257  0.2515  1416.2563  0.181122 -424.223299 -424.213474 -424.212530 -424.258565  35.002 -1985.100249 -1997.598973 -2009.453873 -1844.348097
121289  gdb_121290                   CCCC1CC=CCO1       4.06895    0.846500    0.732510   1.0204   88.08 -0.2418  0.0257  0.2675  1626.7480  0.206093 -388.308233 -388.298753 -388.297809 -388.342995  35.558 -2174.730331 -2189.223279 -2202.264171 -2020.546977
121290  gdb_121291                   CCCC1CCC=CC1       3.93143    0.790470    0.690870   0.2123   94.90 -0.2343  0.0336  0.2679  1737.1223  0.230479 -352.386999 -352.377345 -352.376400 -352.421733  36.949 -2360.489938 -2376.651432 -2390.877688 -2193.174075
121291  gdb_121292                   CCCC1CCN=CO1       4.30620    0.833100    0.731140   2.2943   83.84 -0.2441  0.0291  0.2732  1611.8904  0.195419 -404.377034 -404.367768 -404.366824 -404.411636  34.304 -2069.299406 -2083.037461 -2095.485357 -1921.393025
121292  gdb_121293                   CCCC1COC=NC1       4.23472    0.806080    0.706760   2.4047   83.03 -0.2427  0.0294  0.2722  1640.1460  0.195654 -404.371133 -404.361823 -404.360879 -404.405859  34.244 -2065.596476 -2079.306920 -2091.754816 -1917.767905
121293  gdb_121294                   CCOC1CC=CCO1       4.24370    0.915530    0.785680   1.3277   81.66 -0.2446  0.0225  0.2671  1504.3119  0.182406 -424.234290 -424.225165 -424.224221 -424.268714  33.829 -1991.997200 -2004.935181 -2016.790081 -1850.716686
121294  gdb_121295                   CCOC1CCC=CC1       4.06550    0.853170    0.741270   0.8302   88.50 -0.2389  0.0294  0.2682  1609.8819  0.206363 -388.308477 -388.299022 -388.298078 -388.343269  35.464 -2174.883443 -2189.392079 -2202.432971 -2020.718915
121295  gdb_121296                   CCOC1CCN=CO1       4.48702    0.897920    0.783600   2.1964   77.47 -0.2505  0.0264  0.2769  1491.1067  0.171465 -440.302587 -440.293569 -440.292625 -440.337255  32.706 -1886.250011 -1898.365955 -1909.627859 -1751.499983
121296  gdb_121297                   CCOC1COC=NC1       4.39598    0.867750    0.759570   2.5079   76.79 -0.2431  0.0251  0.2682  1517.2280  0.171422 -440.289961 -440.280821 -440.279877 -440.324937  32.814 -1878.327082 -1890.366470 -1901.628374 -1743.770327
121297  gdb_121298                   COCC1CC=CCO1       4.20282    0.882040    0.760420   0.2264   81.56 -0.2418  0.0257  0.2675  1533.9680  0.182468 -424.219529 -424.210315 -424.209371 -424.254055  33.731 -1982.734540 -1995.616672 -2007.471572 -1841.518032
121298  gdb_121299                   COCC1CCC=CC1       4.00735    0.845980    0.731780   1.1023   88.43 -0.2339  0.0336  0.2675  1614.2776  0.206722 -388.301537 -388.292138 -388.291194 -388.336089  35.143 -2170.528531 -2185.072307 -2198.113199 -2016.213400
121299  gdb_121300                   COCC1CCN=CO1       4.39735    0.875660    0.759280   2.6152   76.91 -0.2454  0.0285  0.2740  1509.5945  0.171728 -440.288280 -440.279263 -440.278318 -440.322778  32.493 -1877.272240 -1889.388811 -1900.650087 -1742.415535
121300  gdb_121301                   COCC1COC=NC1       4.31338    0.868790    0.751570   2.7028   76.66 -0.2456  0.0282  0.2738  1514.1475  0.171881 -440.285258 -440.276214 -440.275270 -440.319720  32.440 -1875.375907 -1887.475536 -1898.737440 -1740.496613
121301  gdb_121302                   OCCC1CC=CCO1       4.14229    0.837740    0.726750   1.8370   80.46 -0.2455  0.0219  0.2674  1562.9139  0.182856 -424.228504 -424.219284 -424.218340 -424.262994  34.268 -1988.366433 -2001.244800 -2013.099700 -1847.127335
121302  gdb_121303                   OCCC1CCC=CC1       4.01015    0.787390    0.688190   1.2264   87.54 -0.2363  0.0317  0.2680  1666.2777  0.207055 -388.306948 -388.297502 -388.296558 -388.341518  35.693 -2173.923982 -2188.438265 -2201.479157 -2019.620146
121303  gdb_121304                   OCCC1CCN=CO1       4.39278    0.823950    0.724730   1.3733   76.24 -0.2473  0.0248  0.2722  1548.5300  0.172095 -440.296880 -440.287850 -440.286906 -440.331308  33.041 -1882.668817 -1894.777231 -1906.039135 -1747.768187
121304  gdb_121305                   OCCC1COC=NC1       4.32717    0.802020    0.703900   2.7982   75.80 -0.2449  0.0275  0.2723  1570.5302  0.172190 -440.290790 -440.281681 -440.280737 -440.325396  32.983 -1878.847287 -1890.906128 -1902.168032 -1744.058354
121305  gdb_121306                   CCCC1CCCC1=O       3.21452    0.932790    0.764560   2.6211   86.20 -0.2323 -0.0134  0.2189  1576.8622  0.205822 -388.339907 -388.330218 -388.329274 -388.375136  36.002 -2194.606051 -2208.967849 -2222.008741 -2040.715744
121306  gdb_121307                   CCCC1CCNC1=O       2.77248    1.031470    0.851960   3.5337   82.72 -0.2347  0.0346  0.2693  1458.8709  0.195677 -404.408890 -404.399340 -404.398396 -404.443934  35.078 -2089.289333 -2102.849175 -2115.297071 -1941.660311
121307  gdb_121308                   CCCC1CCOC1=N       2.73218    1.036050    0.861610   2.8649   83.48 -0.2547  0.0295  0.2842  1451.8187  0.195334 -404.382488 -404.373051 -404.372107 -404.417408  34.748 -2072.721840 -2086.352591 -2098.800487 -1925.015007
121308  gdb_121309                   CCCC1CCOC1=O       2.79547    1.038820    0.863470   4.0673   78.43 -0.2594  0.0135  0.2730  1430.7961  0.183251 -424.284857 -424.275556 -424.274612 -424.319728  33.783 -2023.728448 -2036.555987 -2048.410887 -1882.728430
121309  gdb_121310                   CCCC1COCC1=O       3.32579    0.935180    0.768500   1.6706   78.95 -0.2402 -0.0251  0.2151  1524.2250  0.181921 -424.254496 -424.245046 -424.244102 -424.289478  34.349 -2004.676647 -2017.410687 -2029.265587 -1863.746283
121310  gdb_121311                   CCCC1OCCC1=O       2.85840    0.986050    0.807020   1.7871   79.28 -0.2405 -0.0239  0.2166  1494.3936  0.181825 -424.258497 -424.249023 -424.248079 -424.293654  34.434 -2007.187310 -2019.906290 -2031.761190 -1866.366761
121311  gdb_121312                   CCCC1OCOC1=N       3.00896    0.985970    0.816660   1.8044   76.59 -0.2681  0.0204  0.2885  1462.5308  0.171136 -440.306663 -440.297404 -440.296460 -440.341585  33.246 -1888.807738 -1900.772452 -1912.034356 -1754.217097
121312  gdb_121313                   CCCC1OCOC1=O       3.03431    0.982740    0.812140   2.9048   71.84 -0.2715  0.0028  0.2743  1448.3697  0.158885 -460.207900 -460.198729 -460.197785 -460.242939  32.315 -1839.104005 -1850.235387 -1860.904295 -1711.324347
121313  gdb_121314                   CCCN1CCCC1=O       3.05261    0.991300    0.806140   3.5923   83.78 -0.2306  0.0388  0.2694  1506.2373  0.195479 -404.409482 -404.399877 -404.398933 -404.444933  34.730 -2089.660818 -2103.186147 -2115.634043 -1942.287192
121314  gdb_121315                   CCCN1CCNC1=O       3.11219    1.018940    0.833330   3.7292   79.97 -0.2275  0.0658  0.2932  1449.7074  0.184532 -420.465516 -420.456088 -420.455144 -420.500853  34.023 -1976.218486 -1988.965704 -2000.820604 -1835.150698
121315  gdb_121316                   CCCN1CCOC1=O       3.20272    1.015990    0.833820   4.7569   75.85 -0.2421  0.0585  0.3006  1430.2580  0.171940 -440.343352 -440.334004 -440.333060 -440.378962  32.861 -1911.830415 -1923.739281 -1935.001185 -1777.671501
121316  gdb_121317                   CCNC1CCOC1=O       2.71307    1.124250    0.928340   4.3751   75.65 -0.2333  0.0114  0.2446  1346.3335  0.172058 -440.322112 -440.313041 -440.312097 -440.356587  33.035 -1898.502124 -1910.584810 -1921.846714 -1763.630987
121317  gdb_121318                   CCOC1CCCC1=O       3.22125    1.019010    0.820010   2.3224   79.85 -0.2211 -0.0209  0.2002  1460.8288  0.181637 -424.256547 -424.247050 -424.246106 -424.291811  34.577 -2005.963668 -2018.668215 -2030.523115 -1865.210262
121318  gdb_121319                   CCOC1CCNC1=O       2.69712    1.155480    0.937900   2.8062   76.65 -0.2259  0.0242  0.2501  1333.0604  0.171640 -440.327204 -440.317933 -440.316989 -440.362035  33.556 -1901.697400 -1913.654584 -1924.916488 -1767.049656
121319  gdb_121320                   CCOC1CCOC1=N       2.66704    1.164910    0.954420   2.0321   77.36 -0.2498  0.0185  0.2683  1322.3989  0.171361 -440.301619 -440.292488 -440.291544 -440.336228  33.200 -1885.642582 -1897.687617 -1908.949521 -1750.855532
121320  gdb_121321                   CCOC1CCOC1=O       2.71688    1.166090    0.954680   3.3797   72.37 -0.2464  0.0026  0.2490  1303.5010  0.159167 -460.202164 -460.193135 -460.192191 -460.236814  32.292 -1835.504613 -1846.725102 -1857.394010 -1707.480854
121321  gdb_121322                   CCOC1CNCC1=O       3.25850    1.022480    0.824580   2.1207   76.09 -0.2137 -0.0263  0.1874  1430.9099  0.170563 -440.291088 -440.281704 -440.280760 -440.326231  33.852 -1879.034285 -1890.920560 -1902.182464 -1744.582324
121322  gdb_121323                   CCOC1COCC1=O       3.30989    1.024950    0.827110   1.2091   72.75 -0.2294 -0.0329  0.1966  1407.7065  0.157748 -460.169345 -460.160100 -460.159156 -460.204322  32.919 -1814.910395 -1825.995342 -1836.664250 -1687.091832
121323  gdb_121324                   CCOC1OCCC1=O       2.77749    1.109150    0.909650   2.3809   72.47 -0.2444 -0.0294  0.2150  1349.8045  0.158014 -460.182015 -460.172762 -460.171818 -460.217331  32.782 -1822.860934 -1833.940861 -1844.609769 -1695.255097
121324  gdb_121325                   COCC1CCCC1=O       3.01823    1.102910    0.857210   2.5713   79.24 -0.2397 -0.0188  0.2209  1386.3183  0.181993 -424.249481 -424.239941 -424.238997 -424.285153  34.329 -2001.529689 -2014.207254 -2026.062154 -1861.032307
121325  gdb_121326                   COCC1CCNC1=O       2.81842    1.102410    0.881050   2.7843   75.76 -0.2383  0.0319  0.2702  1355.7853  0.172056 -440.320898 -440.311571 -440.310627 -440.356049  33.267 -1897.740328 -1909.662372 -1920.924276 -1763.293387
121326  gdb_121327                   COCC1CCOC1=N       3.08878    1.116760    0.866850   2.6660   76.91 -0.2446  0.0258  0.2704  1349.2955  0.171544 -440.292919 -440.283676 -440.282732 -440.328202  33.088 -1880.183254 -1892.158008 -1903.419912 -1745.819144
121327  gdb_121328                   COCC1CCOC1=O       3.14760    1.135510    0.877850   3.4866   72.00 -0.2524  0.0093  0.2616  1319.2611  0.159376 -460.195751 -460.186642 -460.185698 -460.230969  32.132 -1831.480398 -1842.650686 -1853.319594 -1703.813064
121328  gdb_121329                   COCC1COCC1=O       3.12644    0.980150    0.778210   1.6346   72.70 -0.2457 -0.0278  0.2178  1460.3731  0.158016 -460.167856 -460.158591 -460.157647 -460.202993  32.581 -1813.976034 -1825.048431 -1835.717339 -1686.257873
121329  gdb_121330                   COCC1NCCC1=O       3.09592    0.992230    0.786890   2.0375   76.86 -0.2314 -0.0188  0.2126  1474.4841  0.170691 -440.292700 -440.283387 -440.282443 -440.327640  33.486 -1880.045829 -1891.976658 -1903.238562 -1745.466484
121330  gdb_121331                   COCC1OCCC1=O       2.99036    1.029830    0.830250   1.7891   72.88 -0.2461 -0.0299  0.2162  1413.5255  0.157845 -460.168362 -460.159104 -460.158160 -460.203454  32.678 -1814.293554 -1825.370343 -1836.039251 -1686.547154
121331  gdb_121332                   COCC1OCOC1=N       3.30642    1.009160    0.806220   0.9601   70.59 -0.2582  0.0173  0.2755  1411.1936  0.147234 -476.218311 -476.209343 -476.208399 -476.252967  31.456 -1697.032830 -1707.402416 -1717.478328 -1575.390210
121332  gdb_121333                   COCC1OCOC1=O       3.32890    1.007530    0.807190   2.1190   65.79 -0.2657 -0.0015  0.2642  1392.7424  0.135011 -496.118957 -496.110118 -496.109174 -496.153581  30.512 -1646.958239 -1656.520221 -1666.003137 -1532.033103
121333  gdb_121334                   OCCC1CCCC1=O       3.27264    0.923680    0.759440   3.0107   78.64 -0.2375 -0.0183  0.2192  1515.2459  0.182497 -424.260682 -424.251213 -424.250269 -424.295736  34.759 -2008.558418 -2021.280535 -2033.135435 -1867.673234
121334  gdb_121335                   OCCC1CCNC1=O       3.32939    0.946340    0.772570   4.1337   75.69 -0.2393  0.0313  0.2706  1469.1449  0.172301 -440.331325 -440.322025 -440.321080 -440.366033  33.884 -1904.283365 -1916.222351 -1927.483627 -1769.558437
121335  gdb_121336                   OCCC1CCOC1=N       3.37561    0.935980    0.769040   3.0837   76.35 -0.2542  0.0260  0.2802  1472.5272  0.172044 -440.304694 -440.295524 -440.294580 -440.339304  33.509 -1887.572172 -1899.592735 -1910.854639 -1752.785749
121336  gdb_121337                   OCCC1CCOC1=O       3.42115    0.945220    0.776690   3.6930   71.39 -0.2593  0.0096  0.2688  1445.8055  0.159849 -460.207003 -460.197964 -460.197020 -460.241547  32.572 -1838.541129 -1849.755342 -1860.424250 -1710.450855
121337  gdb_121338                   OCCC1COCC1=O       3.38802    0.925660    0.763020   1.4874   71.52 -0.2446 -0.0302  0.2145  1463.0234  0.158574 -460.174907 -460.165681 -460.164737 -460.209712  33.107 -1818.400600 -1829.497469 -1840.166377 -1690.474105
121338  gdb_121339                   OCCC1OCCC1=O       2.90260    0.985540    0.806330   2.5632   72.00 -0.2433 -0.0256  0.2177  1428.5354  0.158345 -460.178147 -460.168861 -460.167917 -460.213211  33.194 -1820.433729 -1831.492948 -1842.161856 -1692.669759
121339  gdb_121340                   OCCC1OCOC1=N       3.05815    0.985320    0.815990   2.4264   69.37 -0.2692  0.0188  0.2880  1396.4891  0.147654 -476.226039 -476.216978 -476.216034 -476.260849  32.001 -1701.882219 -1712.193447 -1722.269359 -1580.336236
121340  gdb_121341                   OCCC1OCOC1=O       3.08543    0.981900    0.811230   3.7577   64.63 -0.2742  0.0010  0.2752  1382.3485  0.135386 -496.127159 -496.118183 -496.117238 -496.162086  31.071 -1652.105068 -1661.581081 -1671.063370 -1537.370067
121341  gdb_121342               C1CC(=O)N(C1)CCO       2.58919    1.234640    0.936820   3.0407   76.35 -0.2286  0.0393  0.2678  1292.3425  0.172166 -440.331139 -440.321897 -440.320953 -440.366164  33.356 -1904.166648 -1916.142030 -1927.403934 -1769.640641
121342  gdb_121343               C1CN(C(=O)N1)CCO       2.62259    1.275790    0.977590   2.8523   72.57 -0.2244  0.0654  0.2899  1237.6532  0.161255 -456.387371 -456.378303 -456.377359 -456.422148  32.663 -1790.848563 -1802.043951 -1812.712859 -1662.544307
121343  gdb_121344                 C1COC(=O)N1CCO       2.67190    1.283100    0.994160   4.1380   68.42 -0.2394  0.0579  0.2973  1209.0894  0.148759 -476.265273 -476.256330 -476.255386 -476.300185  31.452 -1726.501907 -1736.887181 -1746.963093 -1605.019930
121344  gdb_121345                    CC1CCCC1CCO       3.04213    0.858220    0.746200   1.3599   88.31 -0.2609  0.0746  0.3355  1630.1056  0.229845 -389.506751 -389.496457 -389.495513 -389.542399  38.263 -2298.959543 -2314.718804 -2328.945688 -2131.961200
121345  gdb_121346                    CC1CCOC1CCO       2.52188    1.000980    0.798160   2.6737   81.69 -0.2415  0.0788  0.3203  1513.5905  0.205877 -425.432405 -425.422388 -425.421443 -425.468088  36.722 -2115.973526 -2130.128874 -2143.169138 -1962.112084
121346  gdb_121347                    CC1COCC1CCO       3.14040    0.872740    0.755550   1.5429   81.42 -0.2402  0.0760  0.3162  1568.9459  0.205994 -425.426459 -425.416413 -425.415469 -425.461958  36.538 -2112.242357 -2126.379507 -2139.420399 -1958.265454
121347  gdb_121348                    CC1OCCC1CCO       3.08019    0.880390    0.739710   2.2999   81.78 -0.2390  0.0766  0.3156  1580.2805  0.205712 -425.431135 -425.421070 -425.420126 -425.466820  36.737 -2115.176589 -2129.301817 -2142.342709 -1961.316403
121348  gdb_121349                    CC1OCOC1CCO       2.70440    1.009830    0.815610   1.3032   75.03 -0.2523  0.0819  0.3342  1452.6095  0.181857 -461.359858 -461.350061 -461.349117 -461.395367  35.075 -1934.116397 -1946.632064 -1958.486964 -1793.260707
121349  gdb_121350                    CCCC1CCCC1C       2.99478    0.859640    0.747880   0.1014   95.58 -0.2906  0.0766  0.3672  1699.9359  0.253220 -353.586585 -353.576058 -353.575114 -353.622464  39.543 -2485.389329 -2502.780113 -2518.192989 -2305.421003
121350  gdb_121351                    CCCC1CCCC1O       3.17408    0.867230    0.761840   1.3631   88.94 -0.2607  0.0688  0.3295  1640.1587  0.229473 -389.514691 -389.504303 -389.503359 -389.550909  38.363 -2303.941964 -2319.642239 -2333.869123 -2137.301302
121351  gdb_121352                    CCCC1CCOC1C       3.03011    0.881950    0.741260   1.6272   88.95 -0.2373  0.0816  0.3189  1649.7525  0.229112 -389.511164 -389.500890 -389.499946 -389.547021  38.000 -2301.728740 -2317.500551 -2331.727435 -2134.861547
121352  gdb_121353                    CCCC1COCC1C       2.84461    0.906000    0.737690   1.5631   88.53 -0.2448  0.0761  0.3208  1649.1827  0.229465 -389.505615 -389.495351 -389.494407 -389.542428  37.778 -2298.246692 -2314.024779 -2328.251663 -2131.979398
121353  gdb_121354                    CCCC1COCC1O       3.21344    0.885630    0.764500   1.6682   82.08 -0.2404  0.0681  0.3085  1585.5298  0.205560 -425.432682 -425.422568 -425.421624 -425.468362  36.705 -2116.147346 -2130.241825 -2143.282717 -1962.284021
121354  gdb_121355                    CCCC1OCCC1C       3.03952    0.911480    0.775940   1.3069   89.21 -0.2421  0.0798  0.3219  1617.9351  0.229194 -389.512241 -389.501869 -389.500925 -389.548743  37.897 -2302.404567 -2318.114882 -2332.341766 -2135.942117
121355  gdb_121356                    CCCC1OCCC1O       3.18606    0.927280    0.800160   2.6340   82.65 -0.2378  0.0649  0.3028  1546.0515  0.205471 -425.437462 -425.427441 -425.426496 -425.472978  36.765 -2119.146839 -2133.299677 -2146.339941 -1965.180603
121356  gdb_121357                    CCCC1OCOC1C       2.66131    1.009580    0.817740   1.2038   82.26 -0.2495  0.0879  0.3374  1517.7176  0.205280 -425.439829 -425.429834 -425.428890 -425.475492  36.320 -2120.632153 -2134.801306 -2147.842198 -1966.758161
121357  gdb_121358                    CCOC1CCCC1C       2.29010    1.131400    0.905730   0.9328   89.32 -0.2437  0.0782  0.3218  1467.3646  0.228973 -389.511405 -389.501027 -389.500083 -389.547689  38.063 -2301.879970 -2317.586520 -2331.813404 -2135.280723
121358  gdb_121359                    CCOC1CCCC1O       3.26303    0.945530    0.826330   1.6641   82.58 -0.2409  0.0684  0.3093  1512.6790  0.205328 -425.431592 -425.421458 -425.420514 -425.467435  36.863 -2115.463361 -2129.545290 -2142.586182 -1961.702321
121359  gdb_121360                    CCOC1CCOC1C       2.67169    1.070050    0.852430   2.1842   82.87 -0.2410  0.0818  0.3228  1464.5612  0.204980 -425.433082 -425.423008 -425.422064 -425.469477  36.402 -2116.398349 -2130.517929 -2143.558821 -1962.983694
121360  gdb_121361                    CCOC1COCC1C       2.40955    1.128740    0.899230   1.9054   82.49 -0.2389  0.0790  0.3179  1425.8801  0.205035 -425.429640 -425.419532 -425.418587 -425.465442  36.411 -2114.238463 -2128.336708 -2141.376973 -1960.451695
121361  gdb_121362                    CCOC1COCC1O       3.15253    1.033660    0.850850   2.0352   74.92 -0.2463  0.0657  0.3120  1410.0358  0.182543 -461.354499 -461.345087 -461.344143 -461.389760  34.554 -1930.753577 -1943.510835 -1955.365735 -1789.742264
121362  gdb_121363                    CCOC1OCCC1C       2.38538    1.173890    0.928010   0.5924   82.32 -0.2525  0.0868  0.3393  1402.9039  0.205471 -425.444809 -425.434784 -425.433840 -425.480413  36.305 -2123.757147 -2137.907475 -2150.948367 -1969.846132
121363  gdb_121364                    CCOC1OCCC1O       2.46548    1.180080    0.938450   1.3391   75.04 -0.2544  0.0877  0.3421  1348.6889  0.182312 -461.370613 -461.361019 -461.360075 -461.405921  34.771 -1940.865257 -1953.508308 -1965.363208 -1799.883437
121364  gdb_121365                    COCC1CCCC1C       2.36925    1.068480    0.857420   0.9145   88.98 -0.2498  0.0759  0.3257  1504.4550  0.229426 -389.500583 -389.490289 -389.489345 -389.536358  37.791 -2295.089067 -2310.848328 -2325.075212 -2128.170418
121365  gdb_121366                    COCC1CCCC1O       3.23288    0.924320    0.805530   1.4823   82.46 -0.2451  0.0678  0.3129  1527.3600  0.205727 -425.428582 -425.418433 -425.417489 -425.464827  36.557 -2113.574559 -2127.647076 -2140.687968 -1960.065777
121366  gdb_121367                    COCC1CCOC1C       3.07860    0.942430    0.781500   1.7744   82.65 -0.2396  0.0835  0.3230  1538.1872  0.205336 -425.424709 -425.414684 -425.413740 -425.460453  36.219 -2111.144216 -2125.294544 -2138.335436 -1957.321053
121367  gdb_121368                    COCC1COCC1C       2.50165    1.076720    0.866680   1.9558   82.17 -0.2396  0.0791  0.3186  1451.5743  0.205598 -425.420581 -425.410556 -425.409611 -425.456150  36.068 -2108.553859 -2122.704187 -2135.744452 -1954.620882
121368  gdb_121369                    COCC1COCC1O       3.26170    0.947580    0.808950   2.3239   75.64 -0.2411  0.0671  0.3082  1473.0780  0.181770 -461.346340 -461.336451 -461.335506 -461.381996  34.923 -1925.633731 -1938.091667 -1949.945939 -1784.870284
121369  gdb_121370                    COCC1OCCC1C       2.79107    1.074240    0.861600   1.3846   82.29 -0.2426  0.0774  0.3200  1436.9200  0.205513 -425.424215 -425.414265 -425.413321 -425.459588  36.198 -2110.834227 -2125.031618 -2138.072510 -1956.778257
121370  gdb_121371                    COCC1OCCC1O       3.13470    0.981500    0.809490   2.6892   76.08 -0.2412  0.0708  0.3120  1475.4923  0.181540 -461.347308 -461.337411 -461.336467 -461.383447  35.012 -1926.241159 -1938.694076 -1950.548976 -1785.780800
121371  gdb_121372                    COCC1OCOC1C       3.29243    1.013540    0.847020   1.6003   75.35 -0.2513  0.0762  0.3275  1415.2270  0.181721 -461.351034 -461.341299 -461.340355 -461.386998  34.440 -1928.579258 -1941.133831 -1952.988731 -1788.009084
121372  gdb_121373                    OCCC1CCCC1O       3.23011    0.865060    0.759560   1.9277   81.66 -0.2577  0.0672  0.3249  1571.3690  0.206043 -425.434637 -425.424464 -425.423520 -425.470658  37.108 -2117.374126 -2131.431582 -2144.472474 -1963.724782
121373  gdb_121374                    OCCC1COCC1O       3.26999    0.883580    0.762250   1.2793   74.86 -0.2425  0.0667  0.3092  1516.9715  0.182080 -461.352482 -461.342572 -461.341628 -461.388020  35.455 -1929.487891 -1941.932650 -1953.787550 -1788.650399
121374  gdb_121375                    OCCC1OCCC1O       3.24967    0.925550    0.797170   2.5662   75.32 -0.2410  0.0638  0.3048  1479.4502  0.182024 -461.357470 -461.347630 -461.346686 -461.392893  35.532 -1932.617906 -1945.106590 -1956.961490 -1791.708250
121375  gdb_121376                   CCCC1CCCC=C1       3.96567    0.781970    0.692320   0.2145   95.89 -0.2342  0.0300  0.2642  1751.5207  0.230625 -352.386213 -352.376569 -352.375625 -352.421023  36.914 -2359.996716 -2376.164485 -2390.391369 -2192.728544
121376  gdb_121377                   CCCC1CCOC=N1       4.32090    0.814320    0.720920   1.9841   84.31 -0.2444  0.0256  0.2700  1630.1895  0.195524 -404.374516 -404.365273 -404.364329 -404.409124  34.252 -2067.719339 -2081.471826 -2093.919722 -1919.816722
121377  gdb_121378                   CCCC1COCC=C1       4.21526    0.788780    0.701340   1.2549   88.76 -0.2418  0.0221  0.2639  1688.5951  0.206542 -388.301799 -388.292371 -388.291427 -388.336508  35.380 -2170.692938 -2185.218516 -2198.259408 -2016.476326
121378  gdb_121379                   CCCC1OCCC=C1       3.95633    0.847690    0.746440   1.0269   89.11 -0.2418  0.0233  0.2651  1623.7401  0.206420 -388.307516 -388.298120 -388.297176 -388.342145  35.422 -2174.280407 -2188.826066 -2201.866958 -2020.013594
121379  gdb_121380                   CCOC1CCCC=C1       4.09274    0.843340    0.743850   0.8840   89.45 -0.2369  0.0246  0.2615  1623.7351  0.206466 -388.306253 -388.296820 -388.295876 -388.341066  35.430 -2173.487863 -2188.010304 -2201.051196 -2019.336512
121380  gdb_121381                   CCOC1COCC=C1       4.33040    0.853430    0.755650   1.4177   82.37 -0.2415  0.0166  0.2581  1560.9749  0.182359 -424.220557 -424.211329 -424.210385 -424.255296  33.922 -1983.379619 -1996.252966 -2008.107866 -1842.296771
121381  gdb_121382                   CCOC1OCCC=C1       3.39911    1.064570    0.953860   0.5668   80.91 -0.2436  0.0104  0.2541  1345.1788  0.182536 -424.224343 -424.215067 -424.214123 -424.259445  33.986 -1985.755368 -1998.598595 -2010.453495 -1844.900305
121382  gdb_121383                   COCC1CCCC=C1       4.03466    0.840550    0.734580   1.0856   89.21 -0.2340  0.0307  0.2647  1623.2725  0.206853 -388.301273 -388.291882 -388.290938 -388.335879  35.102 -2170.362868 -2184.911664 -2197.952556 -2016.081623
121383  gdb_121384                   COCC1CCOC=N1       3.93481    0.928550    0.817980   1.7511   76.60 -0.2417  0.0229  0.2646  1430.5473  0.171899 -440.285727 -440.276733 -440.275789 -440.320383  32.449 -1875.670209 -1887.801213 -1899.063117 -1740.912651
121384  gdb_121385                   COCC1COCC=C1       4.30292    0.847150    0.743890   1.7479   82.11 -0.2424  0.0225  0.2649  1562.2952  0.182750 -424.215783 -424.206604 -424.205659 -424.250302  33.576 -1980.383891 -1993.287986 -2005.142259 -1839.162991
121385  gdb_121386                   COCC1OCCC=C1       4.15692    0.881840    0.772110   0.5048   82.31 -0.2419  0.0236  0.2655  1533.0934  0.182693 -424.219418 -424.210239 -424.209295 -424.253965  33.650 -1982.664886 -1995.568981 -2007.423881 -1841.461556
121386  gdb_121387                   OCCC1CCCC=C1       4.05764    0.777490    0.688870   1.2317   88.44 -0.2366  0.0278  0.2644  1682.5022  0.207125 -388.306063 -388.296596 -388.295652 -388.340850  35.679 -2173.368636 -2187.869742 -2200.910634 -2019.200970
121387  gdb_121388                   OCCC1CCOC=N1       4.41445    0.805050    0.714100   2.4290   76.58 -0.2431  0.0208  0.2639  1566.5392  0.172249 -440.294916 -440.285910 -440.284966 -440.329350  32.979 -1881.436389 -1893.559863 -1904.821767 -1746.539525
121388  gdb_121389                   OCCC1COCC=C1       4.31814    0.784110    0.698000   1.7634   81.39 -0.2443  0.0199  0.2642  1619.7804  0.183033 -424.221611 -424.212364 -424.211420 -424.256277  34.138 -1984.041013 -1996.902438 -2008.757338 -1842.912357
121389  gdb_121390                   OCCC1OCCC=C1       4.04783    0.838560    0.739320   2.2081   81.44 -0.2450  0.0194  0.2645  1561.0430  0.183142 -424.227852 -424.218702 -424.217758 -424.262281  34.146 -1987.957297 -2000.879590 -2012.734490 -1846.679921
121390  gdb_121391                    CCCC1CCCCC1       3.71377    0.762310    0.669540   0.0793   96.62 -0.2829  0.0874  0.3704  1823.1472  0.254302 -353.595611 -353.585656 -353.584712 -353.630683  38.435 -2491.053225 -2508.802945 -2524.215821 -2310.578499
121391  gdb_121392                    CCCC1CCCCO1       3.87354    0.811680    0.709870   1.1784   90.05 -0.2415  0.0895  0.3310  1713.3517  0.230280 -389.518472 -389.508787 -389.507843 -389.553314  36.900 -2306.314576 -2322.455990 -2336.682874 -2138.810461
121392  gdb_121393                    CCCC1CCCOC1       3.86354    0.777780    0.683500   1.2834   89.63 -0.2412  0.0865  0.3277  1753.1486  0.230514 -389.512570 -389.502880 -389.501936 -389.547485  36.807 -2302.611018 -2318.749294 -2332.976178 -2135.152711
121393  gdb_121394                    CCCC1CCOCC1       3.97910    0.760960    0.673480   1.3607   89.64 -0.2428  0.0888  0.3316  1764.5162  0.230556 -389.512893 -389.503243 -389.502299 -389.547703  36.746 -2302.813703 -2318.977080 -2333.203964 -2135.289508
121394  gdb_121395                    CCCC1CCOCO1       4.15174    0.811320    0.715400   1.7058   82.65 -0.2574  0.0919  0.3492  1655.6184  0.206755 -425.441424 -425.432081 -425.431137 -425.476005  35.061 -2121.633029 -2136.211318 -2149.252210 -1967.080073
121395  gdb_121396                    CCCC1COCCO1       4.08948    0.817660    0.718470   0.2443   83.08 -0.2322  0.0921  0.3243  1652.3501  0.206439 -425.433217 -425.423785 -425.422841 -425.467913  35.287 -2116.483063 -2131.005504 -2144.046396 -1962.002270
121396  gdb_121397                    CCCC1COCOC1       4.08494    0.786200    0.693640   1.9475   82.03 -0.2554  0.0813  0.3367  1687.8997  0.207042 -425.435329 -425.425972 -425.425028 -425.470011  34.967 -2117.808362 -2132.377866 -2145.418758 -1963.318784
121397  gdb_121398                    CCCC1OCCCO1       4.05738    0.842750    0.736210   1.6082   83.02 -0.2564  0.0938  0.3501  1633.2598  0.206525 -425.444483 -425.435103 -425.434159 -425.479141  35.208 -2123.552579 -2138.107651 -2151.148543 -1969.047941
121398  gdb_121399                    CCOC1CCCCC1       3.83693    0.821530    0.718080   0.9720   90.19 -0.2418  0.0854  0.3272  1692.4750  0.230322 -389.517272 -389.507565 -389.506621 -389.552320  36.882 -2305.561565 -2321.689174 -2335.916058 -2138.186717
121399  gdb_121400                    CCOC1CCCCO1       4.01944    0.876870    0.760940   1.3853   83.57 -0.2460  0.0913  0.3373  1587.0224  0.206536 -425.444556 -425.435190 -425.434245 -425.479177  35.211 -2123.598388 -2138.162244 -2151.202508 -1969.070531
121400  gdb_121401                    CCOC1CCCOC1       4.00174    0.835710    0.732960   0.6555   83.20 -0.2347  0.0876  0.3223  1626.4299  0.206446 -425.432852 -425.423346 -425.422402 -425.468093  35.308 -2116.254022 -2130.730027 -2143.770919 -1962.115221
121401  gdb_121402                    CCOC1CCOCC1       4.12725    0.819800    0.722450   1.6391   83.28 -0.2470  0.0871  0.3340  1635.1805  0.206407 -425.434056 -425.424607 -425.423663 -425.468934  35.272 -2117.009543 -2131.521316 -2144.562208 -1962.642957
121402  gdb_121403                    CCOC1COCCO1       4.22558    0.884650    0.771480   1.1445   76.65 -0.2362  0.0946  0.3308  1527.9460  0.182582 -461.358053 -461.348893 -461.347949 -461.392662  33.666 -1932.983744 -1945.899134 -1957.754034 -1791.563295
121403  gdb_121404                    CCOC1COCOC1       4.21858    0.846160    0.745200   1.5983   75.65 -0.2439  0.0813  0.3251  1563.0513  0.182847 -461.354202 -461.344985 -461.344041 -461.389259  33.544 -1930.567207 -1943.446829 -1955.301729 -1789.427882
121404  gdb_121405                    COCC1CCCCC1       3.76805    0.817110    0.709730   0.8976   90.10 -0.2497  0.0891  0.3388  1694.0592  0.230644 -389.510371 -389.500726 -389.499782 -389.545062  36.580 -2301.231125 -2317.397640 -2331.624524 -2133.632256
121405  gdb_121406                    COCC1CCCCO1       3.95100    0.849340    0.736930   0.3233   83.33 -0.2439  0.0878  0.3317  1613.7995  0.206671 -425.429907 -425.420487 -425.419543 -425.464555  35.071 -2114.406008 -2128.935979 -2141.976871 -1959.895095
121406  gdb_121407                    COCC1CCCOC1       3.91507    0.836880    0.726320   2.2412   83.16 -0.2416  0.0855  0.3271  1623.6306  0.206801 -425.427000 -425.417602 -425.416658 -425.461566  34.975 -2112.581840 -2127.125616 -2140.166508 -1958.019470
121407  gdb_121408                    COCC1CCOCC1       4.04352    0.815020    0.713950   1.7470   83.15 -0.2441  0.0888  0.3329  1637.0721  0.206817 -425.427440 -425.418064 -425.417119 -425.461979  34.937 -2112.857944 -2127.415525 -2140.455789 -1958.278631
121408  gdb_121409                    COCC1CCOCO1       4.25218    0.848780    0.742870   1.4698   75.89 -0.2577  0.0834  0.3411  1555.8135  0.183037 -461.352733 -461.343623 -461.342679 -461.387199  33.285 -1929.645396 -1942.592161 -1954.447062 -1788.135214
121409  gdb_121410                    COCC1COCCO1       4.09969    0.868090    0.752770   1.1514   76.44 -0.2340  0.0775  0.3115  1546.5296  0.182724 -461.344361 -461.335169 -461.334225 -461.378922  33.509 -1924.391890 -1937.287200 -1949.142100 -1782.941322
121410  gdb_121411                    COCC1COCOC1       4.15536    0.844920    0.736690   2.6943   75.59 -0.2565  0.0798  0.3363  1560.7385  0.183225 -461.348770 -461.339668 -461.338724 -461.383199  33.184 -1927.158578 -1940.110363 -1951.965263 -1785.625178
121411  gdb_121412                    COCC1OCCCO1       3.62125    0.962280    0.872590   1.5176   76.48 -0.2466  0.0856  0.3321  1434.3531  0.182640 -461.350806 -461.341709 -461.340765 -461.385227  33.290 -1928.436186 -1941.391109 -1953.246009 -1786.897766
121412  gdb_121413                  C1CCC(CC1)CCO       3.78589    0.758920    0.666440   1.3788   89.23 -0.2605  0.0801  0.3406  1751.3977  0.230905 -389.515538 -389.505796 -389.504852 -389.550436  37.173 -2304.473464 -2320.579110 -2334.805994 -2137.004490
121413  gdb_121414                    OCCC1CCCCO1       3.94323    0.803100    0.703870   2.1485   82.40 -0.2431  0.0816  0.3247  1648.3477  0.207013 -425.438865 -425.429420 -425.428475 -425.473510  35.628 -2120.027234 -2134.541517 -2147.581782 -1965.514438
121414  gdb_121415                    OCCC1CCCOC1       3.94263    0.773980    0.680340   0.3973   82.32 -0.2435  0.0772  0.3207  1681.9984  0.207116 -425.432463 -425.422991 -425.422047 -425.467193  35.534 -2116.009921 -2130.507262 -2143.548154 -1961.550463
121415  gdb_121416                    C1COCCC1CCO       4.06281    0.757100    0.670090   1.8926   82.30 -0.2448  0.0773  0.3221  1693.2103  0.207143 -425.432665 -425.423228 -425.422284 -425.467301  35.483 -2116.136678 -2130.655981 -2143.696873 -1961.618234
121416  gdb_121417                    OCCC1CCOCO1       4.23512    0.802100    0.708790   1.2070   75.06 -0.2536  0.0780  0.3317  1591.3053  0.183470 -461.361567 -461.352462 -461.351518 -461.395959  33.791 -1935.188810 -1948.138714 -1959.993614 -1793.632193
121417  gdb_121418                    OCCC1COCCO1       4.16898    0.808440    0.712010   1.5390   75.52 -0.2351  0.0788  0.3139  1588.1146  0.183168 -461.353380 -461.344196 -461.343251 -461.387856  34.009 -1930.051394 -1942.951724 -1954.805997 -1788.547487
121418  gdb_121419                  C1C(COCO1)CCO       4.17301    0.782020    0.690440   1.7109   74.80 -0.2576  0.0735  0.3311  1617.3360  0.183632 -461.355124 -461.345983 -461.345039 -461.389642  33.688 -1931.145770 -1944.073083 -1955.927983 -1789.668218
121419  gdb_121420                  C1COC(OC1)CCO       4.13270    0.834980    0.730440   2.5512   75.44 -0.2598  0.0811  0.3409  1567.8512  0.183276 -461.364340 -461.355225 -461.354281 -461.398731  33.910 -1936.928893 -1949.872521 -1961.727421 -1795.371647
121420  gdb_121421                    C1COCCN1CCO       3.22485    0.968250    0.898140   1.4645   79.49 -0.2307  0.0776  0.3084  1395.5269  0.196317 -441.470782 -441.461966 -441.461021 -441.504740  33.739 -1991.451267 -2005.471073 -2017.918342 -1842.884746
121421  gdb_121422                CC(=O)C(=NCCO)N       3.03118    0.873270    0.703220   1.9344   77.07 -0.2468 -0.0589  0.1879  1579.3658  0.156976 -456.370144 -456.359639 -456.358695 -456.406695  37.050 -1780.038465 -1790.332123 -1801.001031 -1652.847411
121422  gdb_121423                CCCN=C(C(=O)C)N       3.67792    0.752880    0.668940   2.0255   84.29 -0.2353 -0.0487  0.1866  1746.4800  0.180146 -420.443610 -420.432624 -420.431680 -420.480660  38.753 -1962.472274 -1974.241833 -1986.096733 -1822.479409
121423  gdb_121424                CCCN=C(C(=O)N)N       3.89616    0.752740    0.672330   1.9225   79.88 -0.2327 -0.0191  0.2136  1709.6505  0.170189 -436.519946 -436.509339 -436.508395 -436.556249  38.120 -1861.769630 -1872.887834 -1884.149738 -1727.685389
121424  gdb_121425              C(CO)N=C(C(=O)N)N       3.22536    0.860690    0.708670   1.0539   72.84 -0.2456 -0.0295  0.2161  1551.6705  0.147084 -472.445740 -472.435625 -472.434681 -472.481471  36.427 -1678.871464 -1688.520670 -1698.596582 -1557.543226
121425  gdb_121426        NC(=NCC[NH3+])C([O-])=O       3.18932    0.858910    0.712030   4.2417   72.51 -0.2385 -0.0421  0.1964  1558.8200  0.147358 -472.444734 -472.434643 -472.433699 -472.480882  35.527 -1678.240190 -1687.904456 -1697.980368 -1557.173624
121426  gdb_121427                  CC(=NCCO)NC=O       4.52089    0.684930    0.609330   0.7558   80.38 -0.2512 -0.0253  0.2259  1778.0042  0.157813 -456.373482 -456.363232 -456.362288 -456.410439  35.531 -1782.133090 -1792.586763 -1803.255671 -1655.196805
121427  gdb_121428                  CC(=NCCO)OC=O       2.33298    0.904950    0.673100   4.2884   73.86 -0.2631 -0.0272  0.2359  1621.0372  0.144502 -476.245105 -476.234799 -476.233854 -476.282127  34.974 -1713.846306 -1723.376285 -1733.451569 -1593.688372
121428  gdb_121429                  CCCN=C(C)NC=O       5.30000    0.609550    0.573550   1.8361   88.21 -0.2454 -0.0121  0.2333  1972.5193  0.180794 -420.449112 -420.438332 -420.437388 -420.487012  37.297 -1965.924829 -1977.823654 -1989.678554 -1826.465346
121429  gdb_121430                  CCCN=C(C)OC=O       3.08025    0.710860    0.602060   4.3942   81.29 -0.2568 -0.0169  0.2399  1864.3340  0.167440 -440.322218 -440.311334 -440.310390 -440.360186  36.731 -1898.568640 -1909.513652 -1920.775556 -1765.889392
121430  gdb_121431                  CCCN=C(N)NC=O       4.90938    0.664530    0.623170   0.8845   82.70 -0.2244 -0.0085  0.2159  1826.8895  0.170614 -436.512717 -436.502470 -436.501526 -436.548840  36.585 -1857.233367 -1868.577475 -1879.839379 -1723.036175
121431  gdb_121432                C(CO)N=C(N)NC=O       4.96654    0.689900    0.623000   1.7935   75.77 -0.2362 -0.0175  0.2186  1730.4373  0.147522 -472.439224 -472.429408 -472.428464 -472.474963  34.884 -1674.782615 -1684.619447 -1694.695359 -1553.459398
121432  gdb_121433                   CCCN=C(C)OCC       3.18536    0.668840    0.576600   0.6642   90.89 -0.2399  0.0362  0.2761  2048.8828  0.214372 -405.570538 -405.558781 -405.557837 -405.609366  40.636 -2190.382288 -2204.334323 -2217.968211 -2031.756798
121433  gdb_121434                   CCOC(=NCCO)C       2.32025    0.861180    0.649900   2.7206   83.20 -0.2437  0.0223  0.2660  1771.3374  0.191443 -441.495622 -441.484446 -441.483501 -441.533560  38.789 -2007.038591 -2019.577476 -2032.024744 -1860.969556
121434  gdb_121435                  CCCN=C(C#N)NC       2.25772    0.926670    0.689540   2.8807   86.73 -0.2389 -0.0363  0.2026  1679.5455  0.169322 -399.348228 -399.337275 -399.336330 -399.385345  37.513 -1890.690892 -1901.592606 -1912.853882 -1757.373467
121435  gdb_121436                  CCCN=C(C#C)OC       2.25536    0.941660    0.696050   0.5358   87.00 -0.2491 -0.0232  0.2260  1664.9758  0.167711 -403.118852 -403.108095 -403.107151 -403.155708  37.645 -1907.630498 -1918.655831 -1929.917735 -1774.509483
121436  gdb_121437                  CCCN=C(C#N)OC       2.30298    0.939200    0.699630   3.3450   81.60 -0.2758 -0.0474  0.2284  1638.6443  0.157329 -419.221238 -419.210799 -419.209855 -419.257838  35.732 -1823.274463 -1833.610163 -1844.279071 -1696.370180
121437  gdb_121438                  CNC(=NCCO)C#N       2.03469    1.094780    0.736030   3.5625   79.39 -0.2460 -0.0470  0.1990  1505.6421  0.146340 -435.271526 -435.261055 -435.260111 -435.308095  35.791 -1706.226464 -1715.652904 -1725.728816 -1585.680102
121438  gdb_121439                  COC(=NCCO)C#C       2.25126    1.005990    0.732610   2.8126   80.96 -0.2510 -0.0388  0.2122  1530.2724  0.144125 -439.027987 -439.017505 -439.016561 -439.064807  36.130 -1714.278659 -1723.698825 -1733.774737 -1594.249993
121439  gdb_121440                  COC(=NCCO)C#N       2.11068    1.094320    0.744800   2.6166   74.37 -0.2669 -0.0585  0.2085  1472.2671  0.134304 -455.143401 -455.133465 -455.132521 -455.179397  34.039 -1638.097812 -1646.971417 -1656.454333 -1523.929452
121440  gdb_121441                  CCCN=C(C=O)NC       2.43280    0.855330    0.671370   0.5865   86.98 -0.2209 -0.0669  0.1540  1736.5063  0.179997 -420.419829 -420.408637 -420.407693 -420.457833  38.166 -1947.549483 -1959.189775 -1971.044675 -1808.155261
121441  gdb_121442                  CCCN=C(C=O)OC       2.53781    0.959260    0.742630   1.7033   80.80 -0.2412 -0.0717  0.1695  1579.9137  0.167899 -440.292892 -440.282230 -440.281286 -440.329510  36.600 -1880.166311 -1891.250630 -1902.512534 -1746.639926
121442  gdb_121443                  CNC(=NCCO)C=O       2.45967    0.931480    0.694420   1.9040   79.46 -0.2320 -0.0786  0.1534  1590.1279  0.157119 -456.344850 -456.334203 -456.333258 -456.382246  36.311 -1764.166252 -1774.370804 -1785.039084 -1637.505443
121443  gdb_121444                  COC(=NCCO)C=O       1.98253    1.142640    0.749310   2.8859   73.48 -0.2482 -0.0812  0.1670  1478.9237  0.144716 -476.216968 -476.206818 -476.205874 -476.253175  34.917 -1696.190085 -1705.817956 -1715.893868 -1575.520732
121444  gdb_121445                   CCC(=NCCO)OC       2.23759    0.921890    0.712770   3.1297   82.84 -0.2426  0.0109  0.2535  1664.2993  0.191778 -441.477882 -441.466649 -441.465705 -441.515924  38.705 -1995.906581 -2008.409698 -2020.857594 -1849.902807
121445  gdb_121446                   CCCN=C(CC)OC       2.22523    0.849460    0.658200   0.6695   90.17 -0.2393  0.0340  0.2734  1831.5403  0.215103 -405.564252 -405.552654 -405.551709 -405.602802  40.314 -2186.437766 -2200.489575 -2214.122836 -2027.637829
121446  gdb_121447                   CCCN=C(CO)OC       2.45650    0.821080    0.650680   1.4188   82.65 -0.2427  0.0246  0.2673  1790.2836  0.191788 -441.483520 -441.472238 -441.471294 -441.521708  38.940 -1999.444477 -2011.916846 -2024.364742 -1853.532319
121447  gdb_121448                   COC(=NCCO)CO       1.90708    1.105300    0.746590   2.9260   75.21 -0.2435  0.0014  0.2449  1530.0612  0.169000 -477.405882 -477.395171 -477.394226 -477.443136  37.162 -1814.392700 -1825.445644 -1836.706920 -1681.009387
121448  gdb_121449                 CC1CC(O1)=NCCO       5.55003    0.682840    0.642540   4.5485   80.52 -0.2430  0.0207  0.2637  1776.6216  0.170012 -440.285446 -440.275844 -440.274900 -440.321120  34.583 -1875.493879 -1887.243358 -1898.505262 -1741.375126
121449  gdb_121450                 CCCN=C1CC(C)O1       5.18525    0.651440    0.613190   2.3667   87.85 -0.2438  0.0337  0.2775  1931.4797  0.192795 -404.360770 -404.350566 -404.349622 -404.397441  36.466 -2059.093600 -2072.243051 -2084.690947 -1912.485535
121450  gdb_121451                 CCCN=C1OC2CC12       5.20554    0.732170    0.717000   2.1080   84.19 -0.2474  0.0226  0.2700  1679.7814  0.170080 -403.118375 -403.109263 -403.108318 -403.153695  33.255 -1907.331176 -1919.388761 -1930.650038 -1773.246308
121451  gdb_121452                 OCCN=C1OC2CC12       5.55505    0.777490    0.723430   4.2606   77.12 -0.2460  0.0101  0.2561  1559.5197  0.147329 -439.042765 -439.034278 -439.033334 -439.076980  31.358 -1723.551987 -1734.224033 -1744.299945 -1601.888660
121452  gdb_121453                  CCCN=C1CN=CN1       6.05338    0.690760    0.629680   3.0085   84.96 -0.2253 -0.0049  0.2205  1788.4299  0.171213 -399.355892 -399.346410 -399.345466 -399.391322  33.844 -1895.500121 -1907.324901 -1918.586805 -1761.124089
121453  gdb_121454                C1C(=NCCO)NC=N1       5.34161    0.774900    0.699310   3.5791   77.70 -0.2351 -0.0146  0.2205  1571.5776  0.148568 -435.280554 -435.271716 -435.270772 -435.315258  31.857 -1711.891615 -1722.342778 -1732.418690 -1590.174949
121454  gdb_121455                   CC1COC1=NCCO       3.37468    0.836820    0.713920   4.1907   79.76 -0.2444  0.0189  0.2633  1613.9722  0.170299 -440.280154 -440.270467 -440.269523 -440.316044  34.453 -1872.173102 -1883.869242 -1895.131146 -1738.189890
121455  gdb_121456                   CCCN=C1NCC1O       3.93449    0.718840    0.639520   2.3268   83.83 -0.2313  0.0261  0.2575  1809.0252  0.181284 -420.394955 -420.384594 -420.383650 -420.431873  36.575 -1931.940824 -1944.102576 -1955.957476 -1791.865127
121456  gdb_121457                   CCCN=C1OCC1C       3.76794    0.733890    0.661260   2.0801   87.19 -0.2455  0.0315  0.2770  1811.4216  0.193041 -404.355659 -404.345342 -404.344397 -404.392679  36.349 -2055.886401 -2068.964944 -2081.412212 -1909.497337
121457  gdb_121458                   CCCN=C1OCC1N       3.83562    0.726340    0.655040   0.8780   83.56 -0.2404  0.0231  0.2635  1795.2182  0.182265 -420.398456 -420.388239 -420.387295 -420.435458  35.922 -1934.137733 -1946.389846 -1958.244746 -1794.114747
121458  gdb_121459                   CCCN=C1OCC1O       3.87181    0.735040    0.663830   0.6089   79.87 -0.2550  0.0165  0.2715  1753.7509  0.169250 -440.276096 -440.265898 -440.264954 -440.313259  35.226 -1869.626670 -1881.002153 -1892.264057 -1736.442277
121459  gdb_121460                   NC1COC1=NCCO       3.40610    0.831250    0.708430   2.9632   76.19 -0.2474  0.0110  0.2584  1595.8735  0.159600 -456.322639 -456.313089 -456.312145 -456.358289  34.003 -1750.228650 -1761.121579 -1771.790487 -1622.472210
121460  gdb_121461                   OCCN=C1NCC1O       3.51116    0.831450    0.700660   3.5070   76.70 -0.2373  0.0144  0.2517  1593.7841  0.158589 -456.319284 -456.309437 -456.308493 -456.355501  34.738 -1748.123357 -1758.829916 -1769.498824 -1620.722715
121461  gdb_121462                   OCCN=C1OCC1O       3.64980    0.815400    0.698550   2.7593   72.67 -0.2512  0.0044  0.2556  1587.9161  0.146520 -476.199580 -476.190018 -476.189074 -476.235574  33.351 -1685.278958 -1695.275804 -1705.351716 -1564.475946
121462  gdb_121463                  CCCN=C1OCC=C1       5.82043    0.710120    0.642980   2.9355   88.17 -0.2325 -0.0269  0.2056  1773.9961  0.170705 -403.174900 -403.165691 -403.164747 -403.210927  33.137 -1942.801122 -1954.797839 -1966.059743 -1809.159903
121463  gdb_121464                C1C=CC(=NCCO)O1       5.27065    0.793110    0.707190   5.0383   81.01 -0.2382 -0.0364  0.2019  1568.1114  0.148143 -439.099661 -439.091094 -439.090150 -439.134281  31.172 -1759.254739 -1769.876584 -1779.952496 -1637.845553
121464  gdb_121465                   CCCN=C1CCCO1       5.18459    0.689850    0.629930   2.8578   86.96 -0.2404  0.0321  0.2725  1857.2447  0.194579 -404.378670 -404.368995 -404.368051 -404.414715  34.852 -2070.326011 -2083.807414 -2096.255310 -1923.325125
121465  gdb_121466                   CCCN=C1COCO1       5.11320    0.705690    0.654310   1.2550   79.63 -0.2523  0.0233  0.2755  1762.5094  0.170741 -440.296868 -440.287388 -440.286444 -440.333081  33.148 -1882.661287 -1894.487322 -1905.749226 -1748.880761
121466  gdb_121467                 C1CC(=NCCO)OC1       4.82897    0.767420    0.686870   4.9399   79.70 -0.2392  0.0204  0.2596  1650.2309  0.171979 -440.303641 -440.294585 -440.293641 -440.338832  32.881 -1886.911405 -1899.003504 -1910.265408 -1752.489565
121467  gdb_121468                 C1C(=NCCO)OCO1       5.11908    0.761030    0.685940   3.2382   72.21 -0.2481  0.0099  0.2580  1603.3024  0.147898 -476.221281 -476.212398 -476.211453 -476.256459  31.300 -1698.896531 -1709.319456 -1719.394740 -1577.581471
121468  gdb_121469                 C1COC(=NCCO)N1       5.05537    0.779740    0.697160   5.4984   76.89 -0.2261  0.0488  0.2749  1608.5926  0.161000 -456.355377 -456.346433 -456.345489 -456.390634  32.222 -1770.772040 -1782.045239 -1792.714147 -1642.768989
121469  gdb_121470                 CCOC=NC(C)(C)C       3.91310    0.634130    0.625010   2.6274   92.06 -0.2419  0.0285  0.2705  1989.8542  0.213300 -405.559994 -405.548379 -405.547435 -405.597798  41.730 -2183.765833 -2197.806974 -2211.440862 -2024.497774
121470  gdb_121471                  CCOC=NC(C)C#C       2.73901    0.799360    0.704190   2.6345   85.72 -0.2469  0.0239  0.2708  1706.4312  0.167122 -403.114085 -403.103312 -403.102367 -403.151081  37.957 -1904.639162 -1915.654455 -1926.915732 -1771.605999
121471  gdb_121472                  CCOC=NC(C)C#N       2.80194    0.801110    0.708850   2.1259   80.93 -0.2642  0.0068  0.2710  1675.4494  0.156865 -419.222886 -419.212451 -419.211507 -419.259752  35.908 -1824.308598 -1834.646808 -1845.315716 -1697.571232
121472  gdb_121473                  CCCN=CN(C)C=O       4.50536    0.617340    0.550330   3.0488   87.65 -0.2450 -0.0089  0.2362  2018.5900  0.181040 -420.441788 -420.431136 -420.430192 -420.478342  36.922 -1961.328953 -1973.308100 -1985.163000 -1821.024843
121473  gdb_121474                  CCOC=NC(C)C=O       5.11364    0.575310    0.545280   4.1868   81.87 -0.2392 -0.0194  0.2198  2053.0592  0.166846 -440.292241 -440.281400 -440.280456 -440.329968  36.886 -1879.757803 -1890.729798 -1901.991702 -1746.927325
121474  gdb_121475                  CN(C=NCCO)C=O       4.79714    0.639550    0.585380   1.8868   81.40 -0.2528 -0.0233  0.2295  1850.4662  0.158079 -456.368203 -456.358096 -456.357152 -456.404369  35.046 -1778.820470 -1789.363876 -1800.032784 -1651.387825
121475  gdb_121476                   CCOC=NC(C)CC       3.08993    0.651850    0.568280   2.7172   92.43 -0.2450  0.0256  0.2707  2083.1601  0.214171 -405.561302 -405.549685 -405.548741 -405.599463  40.633 -2184.586615 -2198.626501 -2212.260389 -2025.542576
121476  gdb_121477                   CCOC=NC(C)CO       3.91231    0.599330    0.559720   4.5389   85.59 -0.2454  0.0133  0.2587  2076.3105  0.191397 -441.485566 -441.474431 -441.473487 -441.523560  38.735 -2000.728360 -2013.292973 -2025.740869 -1854.694466
121477  gdb_121478                 CCOC=NC1(CC1)C       4.91964    0.637670    0.597580   2.6709   90.81 -0.2237  0.0270  0.2508  1961.4474  0.191666 -404.338771 -404.328365 -404.327421 -404.375054  37.767 -2045.289029 -2058.311724 -2070.759620 -1898.437491
121478  gdb_121479                   CCOC=NC1CC1C       4.98571    0.581280    0.549120   2.7428   92.01 -0.2236  0.0245  0.2481  2115.5413  0.191670 -404.338900 -404.328256 -404.327312 -404.376650  37.476 -2045.369978 -2058.243325 -2070.691221 -1899.438995
121479  gdb_121480                   CCOC=NC1CC1O       5.21247    0.591120    0.557200   4.5798   84.43 -0.2265  0.0099  0.2363  2027.1658  0.168379 -440.262303 -440.252177 -440.251233 -440.298985  35.924 -1860.971438 -1872.392102 -1883.654006 -1727.485214
121480  gdb_121481                   CCOC=NC1CCC1       6.03612    0.586940    0.560760   2.7640   88.86 -0.2392  0.0260  0.2653  2063.3376  0.193081 -404.336896 -404.326838 -404.325894 -404.373562  35.765 -2044.112450 -2057.353517 -2069.801413 -1897.501247
121481  gdb_121482                   CCOC=NC1COC1       7.90432    0.532180    0.523540   4.5855   82.70 -0.2393  0.0129  0.2523  2137.0690  0.169191 -440.256137 -440.246222 -440.245278 -440.292906  33.942 -1857.102218 -1868.655286 -1879.917190 -1723.670587
121482  gdb_121483                    CCOC=NCC#CC       2.28913    0.748730    0.598230   3.3653   87.29 -0.2395  0.0291  0.2687  1912.8244  0.167622 -403.121886 -403.110734 -403.109790 -403.160592  37.371 -1909.534360 -1920.311827 -1931.573731 -1777.574237
121483  gdb_121484                  CC(=O)NC=NCCO       4.24524    0.597330    0.593730   3.3206   80.79 -0.2508 -0.0204  0.2304  1945.2608  0.157475 -456.380906 -456.370444 -456.369500 -456.418174  35.972 -1786.791717 -1797.112357 -1807.781265 -1660.050587
121484  gdb_121485                  CC(=O)OC=NCCO       5.06796    0.588440    0.545020   2.2838   75.59 -0.2576 -0.0279  0.2297  1993.4639  0.144672 -476.253371 -476.243135 -476.242191 -476.290406  34.756 -1719.033295 -1728.607200 -1738.683112 -1598.883519
121485  gdb_121486                  CCCN=CNC(=O)C       4.73297    0.584570    0.527080   1.7903   87.31 -0.2421 -0.0084  0.2337  2130.6293  0.180520 -420.455433 -420.444489 -420.443545 -420.493040  37.654 -1969.891313 -1981.687227 -1993.542127 -1830.247970
121486  gdb_121487                  CCCN=CNC(=O)N       4.77847    0.590080    0.530630   2.4872   83.34 -0.2389  0.0108  0.2496  2074.4828  0.170281 -436.518187 -436.507675 -436.506731 -436.554615  37.265 -1860.665841 -1871.843659 -1883.105563 -1726.660039
121487  gdb_121488                  CCCN=COC(=O)C       6.07211    0.525760    0.504950   0.4733   83.00 -0.2601 -0.0179  0.2422  2234.5379  0.167519 -440.330159 -440.319363 -440.318419 -440.367819  36.564 -1903.551689 -1914.551922 -1925.813826 -1770.679168
121488  gdb_121489                  CCCN=COC(=O)N       4.83497    0.612800    0.549420   1.3322   77.56 -0.2489  0.0106  0.2595  1996.7772  0.157282 -456.393312 -456.382761 -456.381817 -456.430006  36.394 -1794.576594 -1804.841386 -1815.510294 -1667.475273
121489  gdb_121490           CCNC=[NH+]CC([O-])=O       6.41728    0.525970    0.506490   7.8035   80.26 -0.2304  0.0101  0.2404  2153.8174  0.158053 -456.388190 -456.377969 -456.377025 -456.425909  35.173 -1791.362492 -1801.834363 -1812.503271 -1664.904369
121490  gdb_121491                  CCOC=NCC(=O)C       3.53515    0.767580    0.654990   2.3506   81.14 -0.2382 -0.0138  0.2243  1749.1880  0.167008 -440.302391 -440.291618 -440.290674 -440.339863  36.839 -1886.127019 -1897.141685 -1908.403589 -1753.136527
121491  gdb_121492                  CCOC=NCC(=O)N       3.50955    0.784720    0.667060   2.0638   77.20 -0.2384  0.0130  0.2514  1683.2642  0.157235 -456.373496 -456.363010 -456.362066 -456.410640  36.263 -1782.141875 -1792.447456 -1803.116364 -1655.322934
121492  gdb_121493                C(CO)N=CNC(=O)N       4.35512    0.602380    0.595060   4.4184   76.82 -0.2464 -0.0020  0.2443  1896.3165  0.147158 -472.444016 -472.433940 -472.432996 -472.480414  35.602 -1677.789639 -1687.463317 -1697.539229 -1556.879949
121493  gdb_121494                C(CO)N=COC(=O)N       5.28482    0.591050    0.548250   3.3102   71.53 -0.2542 -0.0046  0.2496  1943.0432  0.134193 -492.319996 -492.309835 -492.308891 -492.356795  34.565 -1612.236911 -1620.968699 -1630.451615 -1498.316417
121494  gdb_121495                   CC(C)OC=NCCO       4.28550    0.562410    0.551050   4.7574   85.58 -0.2438  0.0161  0.2599  2121.5040  0.191431 -441.487172 -441.476230 -441.475286 -441.524582  38.657 -2001.736140 -2014.421862 -2026.869758 -1855.335780
121495  gdb_121496                   CCCN=COC(C)C       4.02798    0.566400    0.540310   2.8624   91.63 -0.2386  0.0326  0.2711  2213.9627  0.214248 -405.559042 -405.547516 -405.546571 -405.596756  40.677 -2183.168444 -2197.265434 -2210.898695 -2023.843909
121496  gdb_121497                   CCOC=NCC(C)C       5.32280    0.525710    0.503460   2.6979   92.50 -0.2446  0.0252  0.2698  2319.5931  0.214244 -405.559086 -405.547511 -405.546567 -405.597310  40.473 -2183.196055 -2197.262297 -2210.896185 -2024.191549
121497  gdb_121498                   CCOC=NCC(C)O       3.39844    0.670900    0.624860   1.9085   83.52 -0.2316  0.0302  0.2617  1911.2624  0.190936 -441.480748 -441.469518 -441.468574 -441.518352  39.346 -1997.705022 -2010.210021 -2022.657917 -1851.426399
121498  gdb_121499                   CCCN=COC1CC1       4.70049    0.588160    0.543770   2.8157   87.76 -0.2418  0.0278  0.2696  2109.4112  0.192143 -404.328373 -404.317985 -404.317041 -404.365332  36.890 -2038.764191 -2051.798180 -2064.246076 -1892.336848
121499  gdb_121500                   CCOC=NCC1CC1       3.27266    0.724910    0.634290   2.9546   86.75 -0.2403  0.0323  0.2726  1840.0206  0.192715 -404.330203 -404.319953 -404.319009 -404.366880  36.586 -2039.912532 -2053.033118 -2065.481014 -1893.308232
121500  gdb_121501                   CCOC=NCC1CN1       3.50426    0.707220    0.646850   1.5040   83.44 -0.2449  0.0255  0.2704  1815.0683  0.181712 -420.370676 -420.360613 -420.359669 -420.407162  35.521 -1916.705533 -1929.054282 -1940.909182 -1776.358752
121501  gdb_121502                   CCOC=NCC1CO1       4.43664    0.647120    0.581820   1.9786   80.57 -0.2433  0.0237  0.2670  1932.1816  0.168476 -440.252879 -440.242629 -440.241685 -440.290271  35.029 -1855.057794 -1866.400646 -1877.662550 -1722.017100
121502  gdb_121503                   C1CC1OC=NCCO       6.34325    0.555280    0.532380   4.5814   81.95 -0.2462  0.0112  0.2574  2082.6306  0.169274 -440.256136 -440.246294 -440.245350 -440.292746  34.914 -1857.101590 -1868.700467 -1879.962371 -1723.570185
121503  gdb_121504                    CCCN=COCC#C       3.44296    0.601730    0.533680   2.6557   86.39 -0.2523  0.0172  0.2696  2094.5460  0.167424 -403.107115 -403.096379 -403.095435 -403.144795  37.160 -1900.265424 -1911.303935 -1922.565839 -1767.661478
121504  gdb_121505                    CCCN=COCC#N       3.56412    0.592860    0.529400   3.0478   81.82 -0.2678 -0.0030  0.2647  2080.3086  0.156985 -419.211134 -419.200730 -419.199785 -419.248733  35.216 -1816.934112 -1827.291775 -1837.960056 -1690.656711
121505  gdb_121506                    CCOC=NCCC#C       9.92540    0.444450    0.441720   3.1943   88.62 -0.2480  0.0178  0.2657  2476.2083  0.167445 -403.114542 -403.103685 -403.102740 -403.152289  37.270 -1904.925934 -1915.888516 -1927.149792 -1772.364030
121506  gdb_121507                    CCOC=NCCC#N      10.12284    0.441550    0.438900   5.6708   83.44 -0.2644  0.0047  0.2691  2444.7427  0.157195 -419.223438 -419.212940 -419.211996 -419.261128  35.176 -1824.654982 -1834.953660 -1845.622568 -1698.434685
121507  gdb_121508                    C#CCOC=NCCO       5.14654    0.573190    0.543080   4.4389   79.65 -0.2492  0.0052  0.2544  1996.4085  0.144605 -439.030947 -439.020767 -439.019822 -439.068092  35.291 -1716.136086 -1725.745759 -1735.821043 -1596.311360
121508  gdb_121509                  C(CO)N=COCC#N       5.34176    0.564090    0.537470   3.6734   74.92 -0.2594 -0.0124  0.2470  1982.9228  0.134079 -455.134186 -455.124307 -455.123362 -455.171324  33.421 -1632.315316 -1641.224689 -1650.706978 -1518.863572
121509  gdb_121510                    CCCN=COCC=O       8.10633    0.429510    0.424170   2.5710   82.98 -0.2591 -0.0403  0.2188  2561.5740  0.166756 -440.286409 -440.275460 -440.274516 -440.325232  36.322 -1876.098170 -1887.002394 -1898.264298 -1743.955443
121510  gdb_121511                    CCOC=NCCC=O       7.90541    0.432270    0.425690   3.8571   83.82 -0.2437 -0.0204  0.2234  2538.8963  0.167275 -440.291481 -440.280621 -440.279677 -440.329955  36.085 -1879.280896 -1890.240968 -1901.502872 -1746.919168
121511  gdb_121512                  C(CO)N=COCC=O       7.79868    0.462520    0.450450   2.8643   75.69 -0.2555 -0.0460  0.2095  2327.1335  0.143915 -476.209849 -476.199441 -476.198496 -476.248347  34.495 -1691.722848 -1701.188822 -1711.264106 -1572.491118
121512  gdb_121513                    CC#CC#CCCCO       8.29883    0.380240    0.366890   1.2399  101.31 -0.2257  0.0016  0.2273  2898.6867  0.156310 -385.848383 -385.837121 -385.836177 -385.888246  37.425 -1886.855557 -1896.676073 -1907.344981 -1762.615050
121513  gdb_121514                    CCCCC#CC#CC       7.79552    0.384110    0.370250   0.2698  109.06 -0.2245  0.0027  0.2272  2974.4899  0.179814 -349.929175 -349.917730 -349.916786 -349.969332  38.664 -2073.886497 -2085.369912 -2097.224812 -1936.715540
121514  gdb_121515                    CCOCC#CC#CC       8.17644    0.403980    0.388700   0.7278  102.53 -0.2290 -0.0113  0.2177  2808.5885  0.155607 -385.840632 -385.829427 -385.828483 -385.880670  36.983 -1881.991735 -1891.848019 -1902.516927 -1757.861042
121515  gdb_121516                    CC#CC#CCCOC       9.21058    0.390070    0.377760   1.2307  101.71 -0.2279 -0.0016  0.2263  2850.8745  0.156150 -385.841802 -385.830631 -385.829687 -385.881610  36.783 -1882.725920 -1892.603540 -1903.272448 -1758.450900
121516  gdb_121517                  CC(=O)C#CCCCO       5.55221    0.458210    0.427750   4.8459   84.60 -0.2523 -0.0439  0.2083  2477.2395  0.155529 -423.014759 -423.003603 -423.002659 -423.054302  37.055 -1854.582142 -1864.468546 -1875.137454 -1729.884808
121517  gdb_121518                  CCCCC#CC(=O)C       5.33197    0.463260    0.431900   3.5854   92.07 -0.2512 -0.0428  0.2084  2551.1183  0.179061 -387.095795 -387.084465 -387.083521 -387.135218  38.295 -2041.766194 -2053.321145 -2065.176045 -1903.878621
121518  gdb_121519                  CCCCC#CC(=O)N       5.42721    0.466530    0.434210   3.9256   87.87 -0.2481 -0.0140  0.2341  2493.1061  0.168637 -403.165825 -403.154513 -403.153569 -403.205302  38.104 -1937.106478 -1947.783543 -1959.045447 -1805.630165
121519  gdb_121520          CC[NH2+]CC#CC([O-])=O       3.46933    0.601650    0.537900   5.5499   79.53 -0.2452 -0.0376  0.2076  2026.5230  0.145858 -439.075034 -439.064734 -439.063790 -439.113008  35.123 -1743.801075 -1753.335447 -1763.411359 -1624.496554
121520  gdb_121521                  CCOCC#CC(=O)C       5.40442    0.493220    0.457130   4.2872   85.83 -0.2569 -0.0476  0.2092  2388.0966  0.154815 -423.006686 -422.995604 -422.994660 -423.045415  36.645 -1849.516262 -1859.449102 -1870.118010 -1724.308136
121521  gdb_121522                  CCOCC#CC(=O)N       5.52356    0.496200    0.459240   4.7860   81.61 -0.2554 -0.0188  0.2365  2334.0029  0.144368 -439.076494 -439.065426 -439.064481 -439.115372  36.466 -1744.717238 -1753.769683 -1763.844968 -1625.979985
121522  gdb_121523          C[NH2+]CCC#CC([O-])=O       2.63475    0.927200    0.705280   7.1199   78.02 -0.2563 -0.0275  0.2288  1564.2314  0.146735 -439.074002 -439.064018 -439.063074 -439.111494  34.324 -1743.153486 -1752.886151 -1762.962063 -1623.546506
121523  gdb_121524                  CC(=O)C#CCCOC       5.81223    0.473870    0.442990   2.5381   85.15 -0.2547 -0.0461  0.2086  2428.0720  0.155306 -423.008415 -422.997332 -422.996388 -423.047668  36.500 -1850.601225 -1860.533437 -1871.202345 -1725.721914
121524  gdb_121525                  COCCC#CC(=O)N       5.95246    0.476810    0.445140   2.8291   80.93 -0.2520 -0.0170  0.2350  2371.9249  0.144761 -439.078644 -439.067476 -439.066532 -439.118265  36.342 -1746.066383 -1755.056077 -1765.131989 -1627.795369
121525  gdb_121526                C(CC#CC(=O)N)CO       5.66418    0.461190    0.429910   5.2415   80.42 -0.2493 -0.0151  0.2342  2420.5034  0.145092 -439.084783 -439.073638 -439.072693 -439.124734  36.868 -1749.918661 -1758.922787 -1768.998072 -1631.854725
121526  gdb_121527          [NH3+]CCCC#CC([O-])=O       2.81590    0.980140    0.751600   7.8809   77.22 -0.2538 -0.0174  0.2364  1473.3073  0.147729 -439.086971 -439.077398 -439.076454 -439.122110  33.980 -1751.291650 -1761.282221 -1771.358133 -1630.208141
121527  gdb_121528                   CC(C)C#CCCCO       4.91657    0.446820    0.426150   1.3166   93.03 -0.2401  0.0598  0.2999  2622.4907  0.202958 -388.270705 -388.258905 -388.257960 -388.310313  40.782 -2151.181173 -2164.218300 -2177.258565 -2000.038728
121528  gdb_121529                   CC(O)C#CCCCO       5.22700    0.437200    0.423410   3.0861   85.68 -0.2489  0.0415  0.2904  2581.4631  0.179362 -424.193198 -424.181656 -424.180711 -424.232217  39.580 -1966.211600 -1977.632892 -1989.487164 -1827.814490
121529  gdb_121530                   CCCCC#CC(C)C       4.83802    0.440920    0.433980   0.1998  100.49 -0.2387  0.0607  0.2993  2714.8925  0.226406 -352.351343 -352.339354 -352.338410 -352.391237  42.023 -2338.115477 -2352.811738 -2367.038622 -2174.037561
121530  gdb_121531                   CCCCC#CC(C)O       5.01425    0.444910    0.426800   1.8802   93.15 -0.2469  0.0431  0.2900  2653.7216  0.202892 -388.273920 -388.262201 -388.261257 -388.312834  40.827 -2153.198615 -2166.286570 -2179.327462 -2001.620678
121531  gdb_121532                   CCOCC#CC(C)C       4.88091    0.468290    0.461100   0.7920   94.25 -0.2406  0.0407  0.2813  2543.9685  0.202225 -388.263927 -388.252166 -388.251222 -388.304229  40.352 -2146.927917 -2159.989517 -2173.030409 -1996.220963
121532  gdb_121533                   CCOCC#CC(C)O       5.06077    0.473900    0.452310   2.5336   86.91 -0.2507  0.0330  0.2837  2483.4009  0.178637 -424.186011 -424.174516 -424.173572 -424.224734  39.180 -1961.701693 -1973.152477 -1985.007377 -1823.118840
121533  gdb_121534                   CC(C)C#CCCOC       5.18083    0.455380    0.442620   1.1070   93.55 -0.2426  0.0576  0.3002  2584.6472  0.202739 -388.264329 -388.252619 -388.251675 -388.303568  40.201 -2147.180176 -2160.273779 -2173.314671 -1995.806180
121534  gdb_121535                   COCCC#CC(C)O       5.41756    0.455060    0.437140   0.9824   86.23 -0.2522  0.0399  0.2922  2529.0867  0.179104 -424.186894 -424.175404 -424.174460 -424.226311  39.021 -1962.255784 -1973.709705 -1985.564605 -1824.108422
121535  gdb_121536                   CCCCC#CC1CC1       6.85215    0.439730    0.429160   0.1001   98.76 -0.2249  0.0558  0.2807  2644.3181  0.204611 -351.127782 -351.117028 -351.116084 -351.165526  38.178 -2198.171557 -2211.865686 -2224.906578 -2046.115459
121536  gdb_121537                   CCCCC#CC1CN1       6.60304    0.444690    0.431480   2.0755   95.12 -0.2275  0.0396  0.2671  2586.5679  0.193413 -367.166986 -367.156344 -367.155400 -367.205368  37.182 -2074.168249 -2087.043478 -2099.491374 -1928.889875
121537  gdb_121538                   CCCCC#CC1CO1       7.83866    0.429010    0.422330   2.1586   91.22 -0.2449  0.0304  0.2753  2616.3389  0.180415 -387.045856 -387.035285 -387.034341 -387.084249  36.457 -2010.429022 -2022.460252 -2034.315152 -1871.895115
121538  gdb_121539                   CCOCC#CC1CC1       5.58516    0.491620    0.468780   0.7610   92.48 -0.2374  0.0388  0.2762  2404.4040  0.180347 -387.040850 -387.030305 -387.029361 -387.078891  36.528 -2007.287712 -2019.335257 -2031.190157 -1868.532922
121539  gdb_121540                   CCOCC#CC1CN1       5.31010    0.499360    0.474110   1.8651   88.64 -0.2361  0.0256  0.2616  2342.4419  0.169256 -403.079501 -403.069136 -403.068192 -403.117050  35.507 -1882.937391 -1894.208708 -1905.470612 -1750.251240
121540  gdb_121541                   CCOCC#CC1CO1       5.42750    0.494500    0.469150   1.8976   84.54 -0.2539  0.0162  0.2701  2335.1671  0.156235 -422.957962 -422.947668 -422.946724 -422.995702  34.788 -1818.941513 -1829.368830 -1840.037738 -1693.112781
121541  gdb_121542                   COCCC#CC1CC1       6.20464    0.468860    0.451350   1.2087   91.52 -0.2304  0.0549  0.2853  2456.9654  0.180763 -387.041052 -387.030499 -387.029555 -387.079621  36.405 -2007.414469 -2019.456994 -2031.311894 -1868.991003
121542  gdb_121543                   COCCC#CC1CN1       6.22139    0.469840    0.452280   2.2541   87.85 -0.2320  0.0365  0.2685  2412.8758  0.169637 -403.079923 -403.069528 -403.068584 -403.118053  35.390 -1883.202200 -1894.454691 -1905.716595 -1750.880632
121543  gdb_121544                   COCCC#CC1CO1       7.00741    0.458460    0.443730   1.1777   84.26 -0.2503  0.0249  0.2752  2431.4062  0.156641 -422.958753 -422.948431 -422.947487 -422.997231  34.664 -1819.437873 -1829.847619 -1840.516527 -1694.072242
121544  gdb_121545                   C1CC1C#CCCCO       7.17857    0.435540    0.425300   1.3007   91.24 -0.2265  0.0544  0.2808  2567.1323  0.181064 -387.047227 -387.036629 -387.035685 -387.085075  36.951 -2011.289337 -2023.303624 -2035.158524 -1872.413437
121545  gdb_121546                   OCCCC#CC1CN1       4.98295    0.473880    0.449690   2.6042   87.06 -0.2286  0.0412  0.2698  2401.0531  0.169943 -403.086366 -403.075919 -403.074975 -403.124573  35.928 -1887.245240 -1898.465101 -1909.727005 -1754.971991
121546  gdb_121547                   OCCCC#CC1CO1       5.57557    0.458760    0.437800   2.4144   83.29 -0.2468  0.0283  0.2751  2427.2101  0.156903 -422.965265 -422.954889 -422.953945 -423.003704  35.215 -1823.524211 -1833.900073 -1844.568981 -1698.134108
121547  gdb_121548                    CCCCC#CCC#C       8.14167    0.418330    0.403920   0.9231   94.75 -0.2459  0.0415  0.2874  2693.6083  0.179323 -349.901460 -349.890265 -349.889321 -349.940071  38.882 -2056.495085 -2068.135377 -2079.990277 -1918.353999
121548  gdb_121549                    CCCCC#CCC#N       4.53456    0.456340    0.435340   4.1467   89.36 -0.2657  0.0223  0.2880  2512.4524  0.169023 -366.009170 -365.998347 -365.997403 -366.048632  36.787 -1975.479908 -1986.464453 -1997.726357 -1844.250206
121549  gdb_121550                    CCOCC#CCC#C       5.79875    0.455240    0.453210   1.0316   88.13 -0.2489  0.0318  0.2807  2454.7090  0.155128 -385.813726 -385.802785 -385.801841 -385.852275  37.208 -1865.107978 -1875.129924 -1885.798832 -1740.042924
121550  gdb_121551                    CCOCC#CCC#N       5.90932    0.453370    0.451870   4.0717   83.13 -0.2624  0.0130  0.2754  2419.4281  0.144823 -401.920715 -401.910130 -401.909186 -401.959259  35.135 -1783.640367 -1792.996526 -1803.072438 -1664.949549
121551  gdb_121552                    COCCC#CCC#C       4.30598    0.487510    0.452650   0.8972   87.11 -0.2506  0.0399  0.2905  2384.0863  0.155528 -385.814482 -385.803526 -385.802582 -385.854421  37.079 -1865.582374 -1875.594908 -1886.263816 -1741.389558
121552  gdb_121553                    COCCC#CCC#N       3.79156    0.517890    0.460890   2.8463   82.08 -0.2629  0.0172  0.2801  2284.5043  0.145264 -401.921793 -401.911201 -401.910257 -401.961318  34.990 -1784.316821 -1793.668588 -1803.744500 -1666.241590
121553  gdb_121554                    C#CCC#CCCCO       5.88996    0.426530    0.423550   1.6618   86.95 -0.2477  0.0419  0.2896  2542.8965  0.155783 -385.820934 -385.809919 -385.808975 -385.860074  37.642 -1869.631063 -1879.606573 -1890.275481 -1744.936867
121554  gdb_121555                  C(CC#CCC#N)CO       6.31214    0.421490    0.419740   4.4184   82.08 -0.2677  0.0208  0.2884  2518.4658  0.145527 -401.928397 -401.917760 -401.916816 -401.967405  35.538 -1788.460891 -1797.784420 -1807.860332 -1670.061238
121555  gdb_121556                    CCCCC#CCC=O       5.42150    0.412640    0.401830   2.8596   90.46 -0.2445 -0.0260  0.2185  2723.0866  0.179097 -387.083726 -387.072497 -387.071553 -387.123653  37.765 -2034.192788 -2045.811117 -2057.666017 -1896.621480
121556  gdb_121557                    CCOCC#CCC=O       6.66585    0.423890    0.418690   2.7841   84.23 -0.2485 -0.0295  0.2189  2587.6162  0.154874 -422.995916 -422.984927 -422.983983 -423.035091  36.125 -1842.757990 -1852.749188 -1863.418096 -1717.829733
121557  gdb_121558                    COCCC#CCC=O       4.66124    0.449340    0.421870   1.8986   83.41 -0.2482 -0.0286  0.2196  2516.9332  0.155366 -422.996517 -422.985556 -422.984612 -423.035824  35.967 -1843.135123 -1853.143891 -1863.812799 -1718.289697
121558  gdb_121559                  C(CC#CCC=O)CO       6.89041    0.396230    0.392570   3.3596   83.05 -0.2457 -0.0266  0.2191  2682.0184  0.155549 -423.003115 -422.992052 -422.991108 -423.043303  36.533 -1847.275427 -1857.220190 -1867.889098 -1722.982837
121559  gdb_121560                     CCCC#CCCCO       6.22198    0.381750    0.373600   1.2755   93.32 -0.2397  0.0632  0.3028  2970.6533  0.203257 -388.270203 -388.258404 -388.257460 -388.310365  40.195 -2150.866164 -2163.903918 -2176.944810 -2000.071358
121560  gdb_121561                     CCCC#CCCOC       6.73877    0.391680    0.384820   1.1456   93.84 -0.2421  0.0618  0.3039  2923.2472  0.203002 -388.263858 -388.252122 -388.251178 -388.303944  39.633 -2146.884619 -2159.961907 -2173.002799 -1996.042123
121561  gdb_121562                     CCCC#CCOCC       5.60235    0.414090    0.400450   0.7707   94.57 -0.2401  0.0443  0.2844  2847.7134  0.202643 -388.263368 -388.251670 -388.250725 -388.302631  39.763 -2146.577140 -2159.678273 -2172.718537 -1995.218204
121562  gdb_121563                     CCCCC#CCCC       6.05427    0.384470    0.376510   0.1716  100.79 -0.2380  0.0649  0.3029  3054.1959  0.226731 -352.350793 -352.338802 -352.337858 -352.391129  41.444 -2337.770347 -2352.465353 -2366.692237 -2173.969790
121563  gdb_121564                     CCCCC#CCCO       6.31667    0.380400    0.372980   1.5033   93.00 -0.2412  0.0624  0.3036  2967.6713  0.203305 -388.271159 -388.259371 -388.258427 -388.311576  40.170 -2151.466062 -2164.510719 -2177.551611 -2000.831272
121564  gdb_121565                     CCCCC#CCOC       5.93585    0.397360    0.385490   0.9048   94.41 -0.2407  0.0427  0.2833  2922.4948  0.202728 -388.258005 -388.246260 -388.245316 -388.297998  39.655 -2143.211809 -2156.283449 -2169.324341 -1992.310955
121565  gdb_121566                     CCOCC#CCCO       5.44273    0.416350    0.399440   1.6273   86.77 -0.2441  0.0416  0.2857  2740.0427  0.179174 -424.183675 -424.172158 -424.171214 -424.223220  38.497 -1960.235832 -1971.672811 -1983.527711 -1822.168792
121566  gdb_121567                     CCOCC#CCOC       6.48885    0.414590    0.404040   1.0359   88.22 -0.2498  0.0352  0.2850  2767.0171  0.178569 -424.170272 -424.158792 -424.157848 -424.209378  37.997 -1951.825329 -1963.285526 -1975.140426 -1813.482812
121567  gdb_121568                     COCC#CCCCO       6.78204    0.386930    0.378790   1.2949   86.97 -0.2424  0.0413  0.2837  2868.7618  0.179248 -424.177322 -424.165767 -424.164823 -424.217081  38.407 -1956.249267 -1967.662401 -1979.517301 -1818.316514
121568  gdb_121569                     COCCC#CCCO       7.29258    0.385460    0.380040   1.3766   86.10 -0.2464  0.0588  0.3052  2845.6830  0.179566 -424.184184 -424.172645 -424.171701 -424.224544  38.361 -1960.555234 -1971.978408 -1983.833308 -1822.999614
121569  gdb_121570                     COCCC#CCOC       6.30214    0.409200    0.395830   1.4376   87.45 -0.2456  0.0393  0.2849  2778.2783  0.178996 -424.170920 -424.159431 -424.158487 -424.210629  37.848 -1952.231955 -1963.686504 -1975.541404 -1814.267826
121570  gdb_121571                   C(CC#CCCO)CO       4.92107    0.401970    0.380190   1.8949   85.42 -0.2431  0.0593  0.3024  2792.9859  0.179821 -424.190546 -424.178942 -424.177998 -424.231393  38.924 -1964.547446 -1975.929832 -1987.784732 -1827.297423
121571  gdb_121572                  CC#CC(=O)CCCO       4.99516    0.521300    0.477600   4.6463   83.96 -0.2538 -0.0443  0.2094  2254.6784  0.155165 -423.016173 -423.004806 -423.003862 -423.056372  37.207 -1855.469439 -1865.223439 -1875.892347 -1731.183752
121572  gdb_121573                  CC#CC(=O)NCCO       3.01993    0.693190    0.581510   3.9314   81.65 -0.2453 -0.0106  0.2347  1900.4906  0.145297 -439.087000 -439.076098 -439.075154 -439.126623  36.193 -1751.309848 -1760.466459 -1770.542371 -1633.040089
121573  gdb_121574                  CC#CC(=O)OCCO       3.12279    0.705010    0.594930   2.8394   77.02 -0.2693 -0.0363  0.2330  1852.5052  0.132883 -458.962843 -458.952317 -458.951373 -459.002378  34.707 -1685.671152 -1694.175154 -1703.658070 -1574.083736
121574  gdb_121575                  CCCCC(=O)C#CC       4.86364    0.524780    0.480670   3.3916   91.33 -0.2515 -0.0427  0.2089  2331.9736  0.178669 -387.096698 -387.085149 -387.084205 -387.136837  38.453 -2042.332835 -2053.750361 -2065.605261 -1904.894558
121575  gdb_121576                  CCCNC(=O)C#CC       4.97765    0.567700    0.537940   3.8704   88.96 -0.2450 -0.0126  0.2324  2136.7476  0.168460 -403.164760 -403.153406 -403.152462 -403.205174  37.783 -1936.438181 -1947.088891 -1958.350795 -1805.549843
121576  gdb_121577                  CCCOC(=O)C#CC       4.66017    0.579930    0.522440   2.3979   84.82 -0.2618 -0.0278  0.2341  2143.8159  0.155934 -423.041387 -423.030352 -423.029408 -423.080397  36.364 -1871.291451 -1881.253784 -1891.922692 -1746.259656
121577  gdb_121578                  CCOCC(=O)C#CC       5.22052    0.560800    0.512890   4.2815   85.19 -0.2539 -0.0449  0.2090  2167.7105  0.154697 -423.008323 -422.997109 -422.996165 -423.047788  36.708 -1850.543494 -1860.393503 -1871.062411 -1725.797215
121578  gdb_121579                  CC#CC(=O)CCOC       4.99952    0.543940    0.496630   2.5153   84.63 -0.2533 -0.0469  0.2064  2212.0486  0.154926 -423.009038 -422.997753 -422.996809 -423.048673  36.682 -1850.992163 -1860.797618 -1871.466526 -1726.352560
121579  gdb_121580                CC(=O)C(=N)NCCO       3.30222    0.845210    0.690770   3.3860   76.03 -0.2309 -0.0441  0.1869  1619.7515  0.157309 -456.365773 -456.355246 -456.354302 -456.402715  36.415 -1777.295623 -1787.575476 -1798.244384 -1650.349925
121580  gdb_121581                CC(=O)C(=O)CCCO       4.49868    0.633300    0.562790   1.2478   73.38 -0.2401 -0.0819  0.1582  1918.2832  0.154730 -460.192361 -460.181348 -460.180404 -460.230521  36.882 -1829.353142 -1839.328653 -1849.997561 -1703.531940
121581  gdb_121582                CC(=O)C(=O)NCCO       3.29617    0.848250    0.701410   2.2967   71.50 -0.2360 -0.0567  0.1793  1591.3062  0.145176 -476.269697 -476.259268 -476.258324 -476.306773  35.510 -1729.278007 -1738.730803 -1748.806715 -1609.153959
121582  gdb_121583                CC(=O)C(=O)OCCO       3.40430    0.863530    0.717110   1.6391   66.71 -0.2577 -0.0759  0.1819  1551.1980  0.132386 -496.138082 -496.127859 -496.126915 -496.175381  34.391 -1658.959348 -1667.652858 -1677.135774 -1545.712799
121583  gdb_121584                CCCCC(=O)C(=O)C       4.39665    0.636800    0.565840   0.2468   80.54 -0.2378 -0.0802  0.1577  1994.2697  0.178201 -424.272791 -424.261564 -424.260620 -424.311109  38.158 -2016.156924 -2027.775881 -2039.630781 -1877.319930
121584  gdb_121585                CCCCC(=O)C(=N)N       4.40651    0.648400    0.573490   1.7862   82.02 -0.2469 -0.0495  0.1973  1955.4445  0.180733 -420.446803 -420.436012 -420.435068 -420.483927  38.306 -1964.475910 -1976.367833 -1988.222733 -1824.529481
121585  gdb_121586                CCCCC(=O)C(=O)N       4.43511    0.645240    0.571130   1.1109   76.96 -0.2389 -0.0604  0.1785  1939.0929  0.168509 -440.348967 -440.338256 -440.337312 -440.386118  37.395 -1915.353878 -1926.407449 -1937.669353 -1782.161956
121586  gdb_121587                CCCNC(=N)C(=O)C       4.18289    0.691020    0.602440   0.4126   83.13 -0.2249 -0.0545  0.1704  1890.5290  0.180370 -420.442479 -420.431408 -420.430463 -420.480626  38.306 -1961.762561 -1973.478782 -1985.333054 -1822.458073
121587  gdb_121588                CCCNC(=N)C(=O)N       4.12562    0.698950    0.612720   1.7055   79.42 -0.2255 -0.0231  0.2024  1834.7686  0.170572 -436.513607 -436.503018 -436.502074 -436.550709  37.507 -1857.791850 -1868.921350 -1880.183254 -1724.208989
121588  gdb_121589        CCCNC(=[NH2+])C([O-])=O       4.07667    0.711010    0.612340   9.2167   75.57 -0.2277 -0.0297  0.1979  1798.5915  0.158324 -456.396810 -456.386604 -456.385660 -456.434539  35.559 -1796.771620 -1807.252903 -1817.921811 -1670.319771
121589  gdb_121590                CCCNC(=O)C(=O)C       4.05565    0.709680    0.638240   1.4114   78.67 -0.2381 -0.0592  0.1789  1810.9533  0.168461 -440.347941 -440.337122 -440.336178 -440.385862  36.973 -1914.710054 -1925.695854 -1936.957758 -1782.001313
121590  gdb_121591                CCCNC(=O)C(=N)N       4.06422    0.724890    0.647640   1.3621   79.74 -0.2370 -0.0165  0.2205  1772.5948  0.170818 -436.522447 -436.511946 -436.511002 -436.559479  37.208 -1863.339030 -1874.523750 -1885.785654 -1729.712243
121591  gdb_121592                CCCNC(=O)C(=O)N       4.09403    0.720160    0.644180   0.4621   75.00 -0.2388 -0.0277  0.2111  1759.0621  0.158928 -456.425426 -456.415148 -456.414204 -456.462345  36.046 -1814.728418 -1825.164520 -1835.833428 -1687.768287
121592  gdb_121593                CCCOC(=O)C(=O)C       4.12014    0.759170    0.686550   1.5634   73.89 -0.2500 -0.0682  0.1818  1695.8065  0.155791 -460.215879 -460.205295 -460.204350 -460.253214  35.902 -1844.110899 -1854.355611 -1865.023891 -1717.772002
121593  gdb_121594                CCCOC(=O)C(=N)N       4.39540    0.724440    0.630000   1.0143   75.65 -0.2447 -0.0322  0.2125  1779.6105  0.157926 -456.388220 -456.377911 -456.376967 -456.424771  36.182 -1791.381318 -1801.797967 -1812.466875 -1664.190264
121594  gdb_121595                CCCOC(=O)C(=O)N       4.41805    0.721350    0.627340   1.7999   70.67 -0.2481 -0.0421  0.2060  1763.8256  0.145700 -476.291744 -476.281458 -476.280514 -476.328567  35.340 -1743.112698 -1752.655227 -1762.731139 -1622.829890
121595  gdb_121596        CC[NH2+]CC(=O)C([O-])=O       3.21654    0.928080    0.866690  12.1634   71.80 -0.1965 -0.0247  0.1718  1399.0262  0.146882 -476.214565 -476.205014 -476.204070 -476.249839  33.437 -1694.682181 -1704.685929 -1714.761841 -1573.427362
121596  gdb_121597                CCOCC(=O)C(=O)C       4.51051    0.695220    0.611500   0.8285   74.67 -0.2412 -0.0838  0.1575  1831.6564  0.154127 -460.184535 -460.173601 -460.172657 -460.222370  36.480 -1824.442257 -1834.467341 -1845.136249 -1698.417114
121597  gdb_121598                CCOCC(=O)C(=N)N       4.52370    0.709030    0.620360   2.0335   76.01 -0.2477 -0.0522  0.1955  1793.7433  0.156659 -456.359079 -456.348559 -456.347614 -456.395702  36.675 -1773.095078 -1783.379323 -1794.047603 -1645.949204
121598  gdb_121599                CCOCC(=O)C(=O)N       4.55931    0.705110    0.617710   0.4938   71.08 -0.2423 -0.0636  0.1787  1777.7532  0.144458 -476.260885 -476.250475 -476.249531 -476.297540  35.707 -1723.748398 -1733.213116 -1743.289028 -1603.360169
121599  gdb_121600        C[NH2+]CCC(=O)C([O-])=O       4.46374    0.667310    0.588710  20.8468   76.64 -0.1490 -0.0438  0.1052  1824.5058  0.145981 -476.176524 -476.166086 -476.165142 -476.215384  34.627 -1670.811111 -1680.258259 -1690.334171 -1551.806539
121600  gdb_121601                CC(=O)C(=O)CCOC       4.54693    0.664030    0.587810   1.1230   73.95 -0.2423 -0.0840  0.1583  1877.6825  0.154407 -460.184817 -460.173843 -460.172899 -460.222932  36.375 -1824.619214 -1834.619198 -1845.288106 -1698.769774
121601  gdb_121602                COCCC(=O)C(=N)N       4.56027    0.676630    0.596060   2.0709   75.46 -0.2492 -0.0536  0.1956  1839.2425  0.156936 -456.358931 -456.348391 -456.347447 -456.395785  36.541 -1773.002207 -1783.273901 -1793.942809 -1646.001288
121602  gdb_121603                COCCC(=O)C(=O)N       4.58644    0.673240    0.593530   2.0857   70.38 -0.2432 -0.0648  0.1784  1823.3242  0.144712 -476.260848 -476.250391 -476.249447 -476.297782  35.616 -1723.725180 -1733.160405 -1743.236317 -1603.512026
121603  gdb_121604              C(CC(=O)C(=N)N)CO       4.52922    0.639720    0.566850   1.7033   74.35 -0.2410 -0.0579  0.1830  1885.8454  0.157521 -456.363727 -456.353177 -456.352232 -456.400432  37.090 -1776.011740 -1786.277160 -1796.945440 -1648.917322
121604  gdb_121605              C(CO)NC(=O)C(=N)N       3.18198    0.885150    0.770790   2.5431   71.64 -0.2430 -0.0250  0.2180  1492.6139  0.147653 -472.443676 -472.433561 -472.432617 -472.480282  35.755 -1677.576286 -1687.225491 -1697.301403 -1556.797118
121605  gdb_121606              C(COC(=O)C(=N)N)O       3.43252    0.864180    0.724320   1.2394   67.35 -0.2445 -0.0452  0.1993  1524.1636  0.134929 -492.313288 -492.303362 -492.302418 -492.349435  34.830 -1608.027581 -1616.906833 -1626.389749 -1493.697951
121606  gdb_121607              C(CO)NC(=N)C(=O)N       3.29787    0.862950    0.699240   2.6414   72.28 -0.2279 -0.0132  0.2147  1566.1898  0.147496 -472.442394 -472.432319 -472.431374 -472.478503  35.679 -1676.771819 -1686.446125 -1696.521410 -1555.680780
121607  gdb_121608              C(CC(=O)C(=O)N)CO       4.53819    0.641620    0.567990   0.5730   69.79 -0.2411 -0.0622  0.1789  1863.4437  0.145046 -476.268582 -476.258082 -476.257138 -476.305599  36.118 -1728.578335 -1737.986577 -1748.062489 -1608.417264
121608  gdb_121609              C(CO)NC(=O)C(=O)N       3.30097    0.865760    0.710190   1.7439   67.83 -0.2366 -0.0257  0.2109  1538.1765  0.135581 -492.347000 -492.337086 -492.336142 -492.383117  34.631 -1629.182164 -1638.068946 -1647.551862 -1514.833709
121609  gdb_121610              C(COC(=O)C(=O)N)O       3.40530    0.880410    0.725940   2.5669   63.11 -0.2562 -0.0504  0.2059  1499.9048  0.122656 -512.213503 -512.203740 -512.202795 -512.249808  33.666 -1557.682533 -1565.775517 -1574.664810 -1450.189614
121610  gdb_121611        [NH3+]CCNC(=O)C([O-])=O       3.44081    0.679690    0.590020   7.1444   69.83 -0.1890  0.0333  0.2223  1800.9015  0.133550 -492.295143 -492.284419 -492.283475 -492.333592  35.256 -1596.641430 -1605.019930 -1614.502846 -1483.756326
121611  gdb_121612        [NH3+]CCOC(=O)C([O-])=O       2.72684    1.250610    0.999570   7.6074   62.39 -0.2587 -0.0356  0.2231  1185.6951  0.123867 -512.204976 -512.195966 -512.195021 -512.239359  31.762 -1552.331764 -1560.897262 -1569.786555 -1443.632773
121612  gdb_121613        OCCNC(=[NH2+])C([O-])=O       3.23307    0.881610    0.709680   9.5989   68.62 -0.2247 -0.0273  0.1974  1523.6541  0.135115 -492.317172 -492.307424 -492.306480 -492.352875  34.097 -1610.464825 -1619.455774 -1628.938690 -1495.856582
121613  gdb_121614                 CC(C)C(=O)CCCO       4.10808    0.595230    0.570220   3.7186   83.20 -0.2393 -0.0079  0.2314  2042.5550  0.202223 -425.450876 -425.439233 -425.438289 -425.489435  40.373 -2127.564244 -2140.699263 -2153.740155 -1975.507519
121614  gdb_121615                 CC(C)C(=O)NCCO       3.12698    0.751160    0.709640   3.4992   80.94 -0.2371  0.0396  0.2767  1729.8744  0.192440 -441.523962 -441.512777 -441.511833 -441.562061  39.264 -2024.822196 -2037.355433 -2049.803329 -1878.854190
121615  gdb_121616                 CC(C)C(=O)OCCO       3.10796    0.806900    0.782030   1.7073   75.90 -0.2657  0.0087  0.2745  1608.2936  0.179898 -461.401955 -461.391057 -461.390113 -461.439968  37.930 -1960.532644 -1972.357423 -1984.212323 -1821.248236
121616  gdb_121617                 CC(N)C(=O)OCCO       3.21325    0.784030    0.718660   1.0023   72.60 -0.2488  0.0070  0.2558  1645.9574  0.169100 -477.446817 -477.435991 -477.435047 -477.484253  37.522 -1840.079781 -1851.060561 -1862.322465 -1706.810675
121617  gdb_121618                 CC(O)C(=O)CCCO       4.17616    0.615410    0.555260   4.0578   76.25 -0.2617 -0.0246  0.2370  1975.1671  0.179038 -461.379453 -461.368397 -461.367453 -461.417005  38.585 -1946.412436 -1958.138069 -1969.992969 -1806.838747
121618  gdb_121619                 CC(O)C(=O)NCCO       3.16531    0.814370    0.691900   4.9214   73.47 -0.2509  0.0247  0.2756  1636.4079  0.169200 -477.452638 -477.442019 -477.441075 -477.489677  37.495 -1843.732511 -1854.843185 -1866.105089 -1710.214284
121619  gdb_121620                 CC(O)C(=O)OCCO       3.27104    0.798890    0.712390   1.9794   69.15 -0.2714 -0.0032  0.2682  1613.5071  0.156465 -497.328767 -497.318295 -497.317351 -497.365667  36.489 -1778.273282 -1788.587648 -1799.256556 -1651.405395
121620  gdb_121621                 CCCCC(=O)C(C)C       4.02078    0.598960    0.573690   2.4190   90.36 -0.2368 -0.0062  0.2306  2118.7207  0.225728 -389.531348 -389.519516 -389.518571 -389.569969  41.625 -2314.394382 -2329.188534 -2343.414790 -2149.261623
121621  gdb_121622                 CCCCC(=O)C(C)O       4.08635    0.619180    0.558630   2.9725   83.42 -0.2596 -0.0229  0.2366  2051.7564  0.202502 -425.460124 -425.448853 -425.447909 -425.497903  39.852 -2133.367448 -2146.735899 -2159.776791 -1980.821265
121622  gdb_121623                 CCCCC(=O)N(C)C       4.07138    0.647130    0.570190   3.3215   88.98 -0.2331  0.0365  0.2697  2039.7348  0.215114 -405.589486 -405.577699 -405.576755 -405.628065  40.440 -2202.272328 -2216.205538 -2229.839426 -2043.490589
121623  gdb_121624                 CCCNC(=O)C(C)C       3.82421    0.667370    0.649880   3.2927   87.94 -0.2379  0.0385  0.2765  1921.5429  0.215571 -405.601491 -405.589866 -405.588921 -405.640356  40.847 -2209.805574 -2223.840440 -2237.473701 -2051.203302
121624  gdb_121625                 CCCNC(=O)C(C)O       3.71718    0.700820    0.644250   4.2503   80.49 -0.2529  0.0231  0.2760  1835.5606  0.192347 -441.530029 -441.518967 -441.518023 -441.567955  39.072 -2028.629293 -2041.239714 -2053.687610 -1882.552728
121625  gdb_121626                 CCCNC(=O)N(C)C       3.67935    0.754440    0.679280   3.5411   85.35 -0.2258  0.0655  0.2913  1785.2710  0.204347 -421.648635 -421.637052 -421.636107 -421.686362  39.952 -2090.784687 -2103.956728 -2116.996993 -1937.845683
121626  gdb_121627                 CCCOC(=O)C(C)C       3.97186    0.682960    0.624200   1.9303   83.71 -0.2614  0.0200  0.2814  1922.0543  0.202840 -425.481236 -425.469785 -425.468841 -425.519779  39.612 -2146.615418 -2159.870918 -2172.911810 -1994.548652
121627  gdb_121628                 CCCOC(=O)C(C)N       4.03781    0.679320    0.622100   2.0916   80.15 -0.2423  0.0164  0.2587  1894.0395  0.192104 -441.525727 -441.514352 -441.513408 -441.564101  39.149 -2025.929749 -2038.343760 -2050.791656 -1880.134308
121628  gdb_121629                 CCCOC(=O)C(C)O       4.06905    0.691660    0.618800   3.2022   76.69 -0.2645  0.0059  0.2704  1858.6339  0.179556 -461.408084 -461.397118 -461.396174 -461.445711  38.044 -1964.378646 -1976.160755 -1988.015655 -1824.852020
121629  gdb_121630                 CCCOC(=O)N(C)C       4.03269    0.728400    0.629060   2.3491   82.00 -0.2340  0.0656  0.2996  1849.7327  0.191821 -441.533398 -441.521873 -441.520929 -441.571907  38.597 -2030.743371 -2043.063255 -2055.511151 -1885.032643
121630  gdb_121631                 CCOCC(=O)C(C)C       2.34220    0.931670    0.829440   2.2006   82.68 -0.2314 -0.0146  0.2168  1574.2571  0.201947 -425.444825 -425.433403 -425.432459 -425.482647  39.973 -2123.767187 -2137.040885 -2150.081777 -1971.247987
121631  gdb_121632                 CCOCC(=O)C(C)O       3.04999    0.834400    0.733700   3.9078   76.46 -0.2605 -0.0272  0.2333  1622.8322  0.178789 -461.372423 -461.361535 -461.360591 -461.409512  38.260 -1942.001048 -1953.832103 -1965.687003 -1802.136822
121632  gdb_121633                 CCOCC(=O)N(C)C       4.16612    0.706450    0.615710   4.1577   82.85 -0.2343  0.0352  0.2695  1877.9672  0.190903 -441.499791 -441.488258 -441.487314 -441.537986  38.805 -2009.654676 -2021.969540 -2034.417436 -1863.746911
121633  gdb_121634                 CN(C)C(=O)CCCO       4.16052    0.643150    0.566840   4.5821   81.71 -0.2347  0.0349  0.2696  1964.4222  0.191628 -441.508839 -441.497253 -441.496308 -441.547330  39.177 -2015.332377 -2027.613983 -2040.061252 -1869.610355
121634  gdb_121635                 CN(C)C(=O)NCCO       2.88981    0.901750    0.788790   2.9218   77.76 -0.2252  0.0632  0.2884  1544.3512  0.181251 -457.571255 -457.560081 -457.559137 -457.608880  38.298 -1905.894808 -1917.545767 -1929.400667 -1766.006736
121635  gdb_121636                 CN(C)C(=O)OCCO       3.20030    0.873260    0.729130   2.7888   74.25 -0.2426  0.0550  0.2976  1585.7787  0.168866 -477.454494 -477.443550 -477.442606 -477.492078  36.973 -1844.897168 -1855.803902 -1867.065806 -1711.720933
121636  gdb_121637                 CC(C)C(=O)CCOC       4.14835    0.624290    0.594860   1.4567   83.71 -0.2416 -0.0108  0.2308  1999.0916  0.201984 -425.444037 -425.432455 -425.431511 -425.482283  39.855 -2123.272710 -2136.446007 -2149.486899 -1971.019574
121637  gdb_121638                 COCCC(=O)C(C)O       4.21753    0.644820    0.579970   2.2962   76.86 -0.2607 -0.0274  0.2333  1933.3664  0.178700 -461.372549 -461.361502 -461.360558 -461.410163  38.106 -1942.080114 -1953.811395 -1965.666295 -1802.545330
121638  gdb_121639                 CN(C)C(=O)CCOC       4.19877    0.675800    0.592890   2.4738   82.32 -0.2361  0.0327  0.2688  1920.7629  0.191466 -441.502824 -441.491327 -441.490382 -441.540943  38.637 -2011.557911 -2023.895365 -2036.342634 -1865.602455
121639  gdb_121640                 CCCCC(=O)C1CC1       5.76468    0.581600    0.558500   2.5056   88.35 -0.2404 -0.0064  0.2340  2088.9808  0.204104 -388.312797 -388.302274 -388.301330 -388.349661  37.599 -2177.594282 -2191.432738 -2204.473630 -2024.729952
121640  gdb_121641                 CCCCC(=O)C1CN1       5.80771    0.585450    0.561600   2.4391   84.77 -0.2547 -0.0209  0.2338  2046.5896  0.193012 -404.352726 -404.342362 -404.341418 -404.389713  36.491 -2054.045917 -2067.094967 -2079.542863 -1907.636145
121641  gdb_121642                 CCCCC(=O)C1CO1       3.66045    0.684380    0.609090   1.9192   80.14 -0.2484 -0.0245  0.2238  1878.2205  0.179839 -424.227592 -424.217301 -424.216357 -424.264371  36.036 -1987.794145 -2000.000450 -2011.855350 -1847.991415
121642  gdb_121643                 CCCCC(=O)N1CC1       4.86034    0.637980    0.584060   2.8971   84.90 -0.2444  0.0091  0.2535  1966.1409  0.192496 -404.358382 -404.347918 -404.346973 -404.395716  36.626 -2057.595108 -2070.581407 -2083.028676 -1911.403082
121643  gdb_121644                 CCCNC(=O)C1CC1       5.07920    0.652220    0.642930   3.3075   85.81 -0.2414  0.0353  0.2767  1875.2783  0.193851 -404.381369 -404.371042 -404.370098 -404.418416  36.907 -2072.019658 -2085.091925 -2097.539821 -1925.647536
121644  gdb_121645                 CCCNC(=O)C1CN1       5.06923    0.654910    0.645150   3.6573   82.18 -0.2496  0.0207  0.2703  1839.9364  0.182830 -420.422118 -420.411961 -420.411017 -420.459230  35.778 -1948.985851 -1961.275614 -1973.130514 -1809.031891
121645  gdb_121646                 CCCNC(=O)C1CO1       3.36961    0.773070    0.690390   2.5820   77.31 -0.2469  0.0182  0.2651  1698.7861  0.169933 -440.300096 -440.290117 -440.289173 -440.336724  35.004 -1884.686886 -1896.199794 -1907.461698 -1751.166776
121646  gdb_121647                 CCCNC(=O)N1CC1       5.21758    0.702080    0.664060   2.7759   81.73 -0.2413  0.0407  0.2820  1775.5859  0.182022 -420.422870 -420.412589 -420.411645 -420.460375  35.918 -1949.457737 -1961.669690 -1973.524590 -1809.750389
121647  gdb_121648                 CCCOC(=O)C1CC1       5.79557    0.640850    0.611160   1.7717   81.79 -0.2654  0.0185  0.2838  1910.7517  0.181354 -424.260906 -424.250834 -424.249890 -424.297303  35.531 -2008.698980 -2021.042709 -2032.897609 -1868.656541
121648  gdb_121649                 CCCOC(=O)C1CN1       5.94061    0.643190    0.612100   2.4111   78.25 -0.2566  0.0036  0.2602  1875.7727  0.170280 -440.300113 -440.290213 -440.289269 -440.336362  34.472 -1884.697554 -1896.260034 -1907.521938 -1750.939618
121649  gdb_121650                 CCCOC(=O)C1CO1       3.40706    0.795430    0.682380   2.0563   73.55 -0.2675 -0.0046  0.2629  1680.6432  0.157023 -460.173760 -460.163853 -460.162909 -460.210333  33.946 -1817.680847 -1828.350383 -1839.019291 -1690.863789
121650  gdb_121651                 CCCOC(=O)N1CC1       4.63028    0.725780    0.650330   2.3607   78.01 -0.2550  0.0347  0.2897  1768.6924  0.169677 -440.300062 -440.290097 -440.289152 -440.336419  34.533 -1884.665551 -1896.187243 -1907.448520 -1750.975386
121651  gdb_121652                 CCOCC(=O)C1CC1       5.87144    0.631200    0.603150   3.3762   82.41 -0.2426 -0.0083  0.2344  1924.1502  0.179926 -424.224541 -424.214271 -424.213327 -424.261217  35.922 -1985.879615 -1998.099098 -2009.953998 -1846.012251
121652  gdb_121653                 CCOCC(=O)C1CN1       2.66598    0.986660    0.809310   2.5226   76.92 -0.2465 -0.0314  0.2151  1477.3676  0.169469 -440.265888 -440.255983 -440.255039 -440.302136  34.729 -1863.221058 -1874.780401 -1886.042305 -1729.462495
121653  gdb_121654                 CCOCC(=O)C1CO1       3.84188    0.744900    0.660430   2.5676   74.11 -0.2505 -0.0266  0.2239  1722.4665  0.155705 -460.138980 -460.128965 -460.128021 -460.175322  34.381 -1795.856084 -1806.457849 -1817.126757 -1668.894071
121654  gdb_121655                 CCOCC(=O)N1CC1       2.73029    0.987370    0.893430   2.1242   77.49 -0.2368 -0.0042  0.2325  1426.4613  0.169269 -440.270687 -440.260686 -440.259742 -440.307112  34.764 -1866.232474 -1877.731576 -1888.993480 -1732.584979
121655  gdb_121656                 COCCC(=O)C1CC1       6.05627    0.603340    0.579340   1.5466   81.66 -0.2453 -0.0110  0.2343  1970.4150  0.180317 -424.225536 -424.215248 -424.214304 -424.262271  35.829 -1986.503986 -1998.712174 -2010.567074 -1846.673646
121656  gdb_121657                 COCCC(=O)C1CN1       6.12354    0.607470    0.582300   1.7901   78.14 -0.2567 -0.0255  0.2312  1928.9569  0.169246 -440.265168 -440.255058 -440.254114 -440.301771  34.733 -1862.769252 -1874.199956 -1885.461860 -1729.233454
121657  gdb_121658                 COCCC(=O)C1CO1       2.99139    0.812980    0.693720   2.7856   72.74 -0.2473 -0.0307  0.2166  1635.4948  0.156112 -460.137280 -460.127250 -460.126306 -460.174033  34.285 -1794.789319 -1805.381671 -1816.050579 -1668.085212
121658  gdb_121659                 COCCC(=O)N1CC1       5.02109    0.665960    0.607420   2.0806   78.32 -0.2484  0.0052  0.2536  1849.4021  0.168784 -440.271096 -440.260888 -440.259944 -440.308114  34.831 -1866.489125 -1877.858333 -1889.120237 -1733.213743
121659  gdb_121660                 C1CC1C(=O)CCCO       5.95097    0.577800    0.554800   3.8042   81.16 -0.2429 -0.0081  0.2348  2013.3048  0.180621 -424.232301 -424.221980 -424.221036 -424.269073  36.330 -1990.749085 -2002.936564 -2014.791464 -1850.941962
121660  gdb_121661                 OCCCC(=O)C1CN1       6.00181    0.581680    0.557900   3.5142   77.60 -0.2564 -0.0225  0.2339  1970.9817  0.169526 -440.272152 -440.261988 -440.261044 -440.308985  35.232 -1867.151774 -1878.548593 -1889.810497 -1733.760304
121661  gdb_121662                 OCCCC(=O)C1CO1       3.72274    0.681510    0.606530   2.9860   72.95 -0.2509 -0.0262  0.2246  1802.8301  0.156330 -460.147129 -460.137029 -460.136084 -460.183847  34.782 -1800.969655 -1811.518082 -1822.186362 -1674.243585
121662  gdb_121663                 C1CN1C(=O)CCCO       4.96730    0.634620    0.581520   4.1008   77.64 -0.2463  0.0071  0.2535  1889.7437  0.169051 -440.277765 -440.267518 -440.266574 -440.314823  35.349 -1870.673982 -1882.018718 -1893.280622 -1737.423701
121663  gdb_121664                 C1CC1C(=O)NCCO       4.11926    0.726530    0.666480   2.8675   78.85 -0.2425  0.0341  0.2766  1721.1451  0.170792 -440.303828 -440.294032 -440.293088 -440.339851  35.207 -1887.028750 -1898.656491 -1909.918395 -1753.128997
121664  gdb_121665                 OCCNC(=O)C1CN1       4.13460    0.736070    0.672820   3.5638   75.20 -0.2485  0.0199  0.2685  1677.0602  0.159924 -456.344371 -456.334803 -456.333858 -456.380222  34.005 -1763.865676 -1774.747309 -1785.415590 -1636.235365
121665  gdb_121666                 OCCNC(=O)C1CO1       2.71463    0.966520    0.769430   2.2665   70.30 -0.2456  0.0187  0.2643  1474.0078  0.146720 -476.222223 -476.212655 -476.211710 -476.258093  33.464 -1699.487645 -1709.480726 -1719.556010 -1578.606821
121666  gdb_121667                 C1CN1C(=O)NCCO       3.75914    0.818310    0.726790   2.4749   74.72 -0.2396  0.0438  0.2835  1579.5690  0.158913 -456.344978 -456.335154 -456.334210 -456.381619  34.319 -1764.246574 -1774.967565 -1785.636473 -1637.111995
121667  gdb_121668                 C1CC1C(=O)OCCO       4.21928    0.750540    0.691520   1.9805   74.18 -0.2719  0.0093  0.2812  1659.5460  0.158170 -460.182356 -460.172736 -460.171792 -460.218638  33.961 -1823.074915 -1833.924545 -1844.593453 -1696.075251
121668  gdb_121669                 OCCOC(=O)C1CN1       3.86120    0.822230    0.767300   0.5210   70.22 -0.2640 -0.0071  0.2569  1513.0612  0.147215 -476.220537 -476.211153 -476.210209 -476.256585  32.828 -1698.429665 -1708.538207 -1718.614119 -1577.660537
121669  gdb_121670                 OCCOC(=O)C1CO1       2.68031    1.067590    0.865450   2.1191   65.84 -0.2698 -0.0160  0.2537  1346.8454  0.134189 -496.094910 -496.085606 -496.084662 -496.131106  32.136 -1631.868530 -1641.138720 -1650.621636 -1517.929838
121670  gdb_121671                 C1CN1C(=O)OCCO       3.40913    0.894700    0.745660   1.9466   70.37 -0.2628  0.0255  0.2883  1510.2199  0.146632 -476.221359 -476.211887 -476.210942 -476.257301  32.909 -1698.945477 -1708.998799 -1719.074083 -1578.109834
121671  gdb_121672                  CCCCC(=O)CC#C       7.04141    0.537280    0.507450   2.7120   86.28 -0.2466 -0.0139  0.2327  2179.9074  0.178143 -387.084103 -387.072950 -387.072006 -387.122493  38.640 -2034.429359 -2046.095378 -2057.950278 -1895.893569
121672  gdb_121673                  CCCCC(=O)CC#N       7.12035    0.535960    0.506160   5.7699   81.28 -0.2700 -0.0335  0.2365  2147.1461  0.167970 -403.190995 -403.180233 -403.179289 -403.229311  36.531 -1952.900879 -1963.923075 -1975.184979 -1820.696028
121673  gdb_121674                  CCCNC(=O)CC#C       2.79141    0.795370    0.651160   3.1419   82.99 -0.2434  0.0323  0.2757  1752.7640  0.168469 -403.158025 -403.147295 -403.146351 -403.195992  37.566 -1932.211908 -1943.254183 -1954.516087 -1799.788056
121674  gdb_121675                  CCCNC(=O)CC#N       2.84154    0.794680    0.653430   1.3797   78.22 -0.2647  0.0134  0.2781  1721.2951  0.158154 -419.264751 -419.254368 -419.253424 -419.302581  35.553 -1850.579262 -1860.950103 -1871.619011 -1724.446815
121675  gdb_121676                  CCCOC(=O)CC#C       7.47297    0.584580    0.549520   2.3734   79.22 -0.2651  0.0130  0.2781  2005.8022  0.155537 -423.032274 -423.021613 -423.020669 -423.070000  36.501 -1865.572962 -1875.769983 -1886.438891 -1739.735445
121676  gdb_121677                  CCCOC(=O)CC#N       7.51997    0.583340    0.548690   5.7873   74.34 -0.2926 -0.0059  0.2867  1973.1836  0.145254 -439.138740 -439.128449 -439.127505 -439.176263  34.456 -1783.777164 -1793.317183 -1803.393095 -1664.189636
121677  gdb_121678                  CCOCC(=O)CC#C       6.99516    0.581600    0.547080   3.5740   80.21 -0.2485 -0.0164  0.2321  2010.1422  0.154097 -422.994996 -422.984169 -422.983225 -423.032671  36.925 -1842.180681 -1852.273536 -1862.942444 -1716.311161
121678  gdb_121679                  CCOCC(=O)CC#N       7.05705    0.580330    0.546120   6.4475   75.28 -0.2723 -0.0359  0.2364  1977.4460  0.143799 -439.101467 -439.091007 -439.090063 -439.139060  34.852 -1760.388021 -1769.821991 -1779.897903 -1640.844419
121679  gdb_121680                  COCCC(=O)CC#C       7.58271    0.555380    0.524180   1.7353   79.44 -0.2515 -0.0187  0.2328  2061.3709  0.154361 -422.996641 -422.985686 -422.984742 -423.035636  36.866 -1843.212934 -1853.225467 -1863.894375 -1718.171725
121680  gdb_121681                  COCCC(=O)CC#N       7.65882    0.553770    0.523120   5.0172   74.50 -0.2670 -0.0382  0.2288  2028.8009  0.144141 -439.103222 -439.092677 -439.091732 -439.141358  34.781 -1761.489299 -1770.869931 -1780.945216 -1642.286434
121681  gdb_121682                  C#CCC(=O)CCCO       7.32933    0.533740    0.504240   3.9885   79.06 -0.2490 -0.0157  0.2333  2104.0172  0.154671 -423.003432 -422.992486 -422.991542 -423.041649  37.367 -1847.474347 -1857.492528 -1868.161436 -1721.944937
121682  gdb_121683                C(CC(=O)CC#N)CO       7.41604    0.532400    0.502870   6.8334   74.07 -0.2727 -0.0353  0.2374  2071.4005  0.144436 -439.110136 -439.099551 -439.098607 -439.148750  35.269 -1765.827896 -1775.183428 -1785.259340 -1646.924981
121683  gdb_121684                  C#CCC(=O)NCCO       2.04688    1.092230    0.739590   3.4221   75.65 -0.2417  0.0336  0.2753  1498.0755  0.145304 -439.080073 -439.069777 -439.068833 -439.116925  36.030 -1746.963093 -1756.499975 -1766.575887 -1626.954507
121684  gdb_121685                C(CO)NC(=O)CC#N       2.06727    1.101530    0.742690   2.3704   70.99 -0.2627  0.0155  0.2783  1467.0100  0.134885 -455.186919 -455.176936 -455.175991 -455.223911  34.016 -1665.405748 -1674.249860 -1683.732149 -1551.862387
121685  gdb_121686                  C#CCC(=O)OCCO       2.05541    1.170110    0.786560   1.6620   70.68 -0.2674  0.0007  0.2681  1418.8669  0.132726 -458.954017 -458.943963 -458.943019 -458.991320  34.662 -1680.132757 -1688.932943 -1698.415859 -1567.144742
121686  gdb_121687                C(COC(=O)CC#N)O       2.06251    1.170560    0.781850   2.8740   66.17 -0.2812 -0.0153  0.2659  1399.7785  0.122284 -475.060667 -475.050929 -475.049985 -475.097757  32.727 -1598.452421 -1606.561719 -1615.451639 -1491.708120
121687  gdb_121688                  CCCCC(=N)NC=O       6.37363    0.558900    0.520400   4.5030   82.52 -0.2502 -0.0185  0.2317  2113.8155  0.181805 -420.452290 -420.441822 -420.440877 -420.489006  36.617 -1967.919052 -1980.013661 -1991.867933 -1827.716599
121688  gdb_121689                  CCCCC(=O)CC=O       4.41537    0.549290    0.522710   2.6480   81.83 -0.2485 -0.0380  0.2106  2152.8433  0.178577 -424.264172 -424.253252 -424.252308 -424.302546  37.220 -2010.748424 -2022.560026 -2034.414926 -1871.946571
121689  gdb_121690                  CCCCC(=O)NC=N       6.81108    0.528040    0.496010   1.7324   84.96 -0.2567 -0.0140  0.2428  2224.5163  0.181610 -420.459454 -420.448789 -420.447845 -420.496838  36.926 -1972.414527 -1984.385516 -1996.240416 -1832.631249
121690  gdb_121691                  CCCCC(=O)NC=O       6.55719    0.556610    0.519600   5.5394   79.00 -0.2488 -0.0274  0.2214  2105.0202  0.168701 -440.346095 -440.335488 -440.334544 -440.383575  36.096 -1913.551672 -1924.670504 -1935.932408 -1780.566200
121691  gdb_121692                  CCCCC(=O)OC=N       6.86154    0.541300    0.507970   1.2485   79.86 -0.2745 -0.0208  0.2536  2163.4479  0.168518 -440.331117 -440.320552 -440.319607 -440.368383  35.956 -1904.152843 -1915.298030 -1926.559307 -1771.033083
121692  gdb_121693                  CCCNC(=O)CC=O       3.59042    0.633150    0.604600   3.7240   78.64 -0.2470 -0.0259  0.2212  1918.0476  0.168411 -440.334331 -440.323576 -440.322632 -440.373054  36.488 -1906.169657 -1917.195617 -1928.457521 -1773.964178
121693  gdb_121694                  CCCNC(=O)NC=N       3.19821    0.814980    0.688330   3.1075   79.87 -0.2408 -0.0004  0.2404  1677.3019  0.171460 -436.524685 -436.514521 -436.513577 -436.561286  35.839 -1864.743395 -1876.139586 -1887.401490 -1730.846152
121694  gdb_121695                  CCCNC(=O)NC=O       6.18196    0.600510    0.567150   6.5098   76.90 -0.2490 -0.0051  0.2439  1954.7145  0.157674 -456.406678 -456.395994 -456.395050 -456.445441  35.934 -1802.963879 -1813.145212 -1823.814120 -1677.160875
121695  gdb_121696                  CCCNC(=O)OC=N       6.00592    0.597020    0.574150   2.4198   77.46 -0.2642  0.0060  0.2702  1963.9042  0.158175 -456.395782 -456.385438 -456.384494 -456.433132  35.240 -1796.126541 -1806.521227 -1817.190135 -1669.436866
121696  gdb_121697                  CCCOC(=N)NC=O       4.79226    0.698550    0.637400   3.9578   75.50 -0.2597 -0.0128  0.2469  1759.7545  0.158457 -456.389909 -456.379920 -456.378976 -456.426128  34.776 -1792.441180 -1803.058633 -1813.727541 -1665.041793
121697  gdb_121698                  CCCOC(=O)CC=O       5.08973    0.581130    0.548450   3.2585   74.83 -0.2571 -0.0303  0.2268  2023.7131  0.155711 -460.212445 -460.201898 -460.200953 -460.250415  35.238 -1841.956033 -1852.223963 -1862.892243 -1716.015604
121698  gdb_121699                  CCCOC(=O)NC=N       6.84968    0.610550    0.566490   4.1761   77.21 -0.2526  0.0011  0.2537  1956.7621  0.158177 -456.389674 -456.379310 -456.378366 -456.426687  35.147 -1792.293716 -1802.675852 -1813.344760 -1665.392571
121699  gdb_121700                  CCCOC(=O)NC=O       6.92653    0.608140    0.564930   5.1624   72.43 -0.2621 -0.0165  0.2456  1929.7843  0.145798 -476.290138 -476.279981 -476.279036 -476.326996  34.065 -1742.104919 -1751.728397 -1761.803681 -1621.844074
121700  gdb_121701         CC[NH2+]CC(=O)[CH-]C=O       4.29375    0.619360    0.609880   7.3607   84.23 -0.2226 -0.0294  0.1933  1891.8874  0.169669 -440.299207 -440.289070 -440.288126 -440.335542  35.722 -1884.129030 -1895.542792 -1906.804696 -1750.425060
121701  gdb_121702                  CCNCC(=O)OC=N       5.41834    0.633460    0.609500   1.1684   76.29 -0.2333 -0.0249  0.2084  1862.5185  0.157549 -456.367748 -456.357440 -456.356496 -456.404665  35.166 -1778.534954 -1788.952230 -1799.621138 -1651.573568
121702  gdb_121703                  CCOCC(=N)NC=O       2.79849    0.953380    0.879160   4.0775   74.38 -0.2493 -0.0233  0.2261  1408.6964  0.158671 -456.368511 -456.358697 -456.357753 -456.404235  34.514 -1779.013743 -1789.741009 -1800.409917 -1651.303739
121703  gdb_121704                  CCOCC(=O)CC=O       1.90840    1.266690    0.930220   1.9534   72.99 -0.2430 -0.0413  0.2018  1323.5505  0.155206 -460.174739 -460.164411 -460.163467 -460.211609  35.398 -1818.295179 -1828.700533 -1839.369441 -1691.664490
121704  gdb_121705                  CCOCC(=O)NC=N       6.53497    0.606760    0.561070   5.7955   77.86 -0.2406 -0.0115  0.2291  1964.8958  0.156745 -456.355880 -456.345218 -456.344274 -456.394151  35.572 -1771.087677 -1781.282815 -1791.951723 -1644.975938
121705  gdb_121706                  CCOCC(=O)NC=O       6.60704    0.604130    0.559340   6.4267   73.06 -0.2516 -0.0295  0.2221  1938.2133  0.144308 -476.256006 -476.245557 -476.244613 -476.293954  34.519 -1720.686781 -1730.127027 -1740.202939 -1601.109921
121706  gdb_121707                  CCOCC(=O)OC=N       7.12006    0.584650    0.545810   1.3220   73.70 -0.2703 -0.0231  0.2472  1995.2198  0.144360 -476.241949 -476.231628 -476.230684 -476.278961  34.306 -1711.865887 -1721.386454 -1731.462366 -1591.701679
121707  gdb_121708                  COCCC(=N)NC=O       6.78683    0.578900    0.538770   3.4963   75.79 -0.2537 -0.0220  0.2317  1993.5893  0.158020 -456.365421 -456.355172 -456.354228 -456.402044  34.862 -1777.074740 -1787.529040 -1798.197948 -1649.928866
121708  gdb_121709                  COCCC(=O)CC=O       4.77151    0.562810    0.535320   2.3843   75.15 -0.2519 -0.0402  0.2117  2049.0793  0.154741 -460.176404 -460.165701 -460.164757 -460.214691  35.479 -1819.339981 -1829.510020 -1840.178928 -1693.598473
121709  gdb_121710                  COCCC(=O)NC=N       6.92367    0.578750    0.539490   3.9213   77.11 -0.2419 -0.0133  0.2287  2012.0355  0.157325 -456.358591 -456.347982 -456.347038 -456.396340  35.390 -1772.788854 -1783.017250 -1793.686158 -1646.349555
121710  gdb_121711                  COCCC(=O)NC=O       7.00866    0.576010    0.537620   4.5731   72.27 -0.2525 -0.0312  0.2214  1985.6165  0.144890 -476.258604 -476.248209 -476.247264 -476.296016  34.344 -1722.317050 -1731.791181 -1741.866465 -1602.403845
121711  gdb_121712                  COCCC(=O)OC=N       7.22948    0.560870    0.525590   1.7632   73.24 -0.2627 -0.0247  0.2380  2043.0061  0.144721 -476.242988 -476.232671 -476.231727 -476.280066  34.174 -1712.517869 -1722.040946 -1732.116858 -1592.395076
121712  gdb_121713                C(CC(=N)NC=O)CO       6.60922    0.554930    0.516840   5.8084   75.30 -0.2517 -0.0198  0.2319  2037.6494  0.158283 -456.371428 -456.361149 -456.360205 -456.408100  35.360 -1780.844187 -1791.279661 -1801.948569 -1653.729061
121713  gdb_121714                C(CC(=O)CC=O)CO       4.51583    0.546230    0.519410   3.4224   74.63 -0.2507 -0.0396  0.2111  2075.4774  0.155077 -460.183546 -460.172817 -460.171873 -460.221872  35.959 -1823.821651 -1833.975374 -1844.644282 -1698.104615
121714  gdb_121715                C(CC(=O)NC=N)CO       6.73140    0.555160    0.517780   6.2286   76.67 -0.2400 -0.0110  0.2290  2056.0314  0.157595 -456.365010 -456.354368 -456.353424 -456.402923  35.895 -1776.816834 -1787.024523 -1797.693431 -1650.480447
121715  gdb_121716                C(CC(=O)NC=O)CO       6.80830    0.552670    0.516060   6.8118   71.80 -0.2507 -0.0289  0.2219  2029.0270  0.145172 -476.265183 -476.254760 -476.253816 -476.302679  34.841 -1726.445431 -1735.901992 -1745.977904 -1606.584937
121716  gdb_121717                  OCCCC(=O)OC=N       7.10829    0.537740    0.504580   1.5626   72.61 -0.2723 -0.0223  0.2500  2085.8842  0.145026 -476.250425 -476.240064 -476.239120 -476.287590  34.685 -1717.184654 -1726.680120 -1736.756032 -1597.116454
121717  gdb_121718                C(CO)NC(=N)NC=O       2.56540    0.992820    0.802130   4.0940   72.57 -0.2310 -0.0206  0.2104  1435.9568  0.147845 -472.433084 -472.423333 -472.422389 -472.468803  34.632 -1670.929710 -1680.807329 -1690.883241 -1549.593942
121718  gdb_121719                C(CO)NC(=O)CC=O       2.95573    0.731810    0.639670   3.8784   71.67 -0.2447 -0.0240  0.2207  1730.4897  0.145202 -476.257013 -476.246682 -476.245738 -476.294957  34.936 -1721.318683 -1730.832974 -1740.908886 -1601.739313
121719  gdb_121720                C(CO)NC(=O)NC=N       4.05592    0.685720    0.615490   3.4005   75.25 -0.2447  0.0111  0.2557  1781.2418  0.147694 -472.443002 -472.432895 -472.431951 -472.479629  35.004 -1677.153344 -1686.807570 -1696.883482 -1556.387355
121720  gdb_121721                C(CO)NC(=O)NC=O       5.15150    0.668730    0.603470   7.1375   69.63 -0.2462 -0.0034  0.2428  1762.4072  0.134735 -492.329527 -492.319405 -492.318460 -492.366840  34.181 -1618.217699 -1626.973960 -1636.456248 -1504.619745
121721  gdb_121722                  OCCNC(=O)OC=N       4.19629    0.693500    0.613790   3.2891   70.41 -0.2635  0.0077  0.2713  1760.0180  0.134938 -492.317841 -492.307896 -492.306951 -492.354589  33.706 -1610.884629 -1619.751959 -1629.234247 -1496.932132
121722  gdb_121723                C(COC(=N)NC=O)O       2.12036    1.425370    0.930360   4.2139   69.02 -0.2514 -0.0234  0.2280  1241.7207  0.135478 -492.305851 -492.296554 -492.295609 -492.341057  32.862 -1603.360796 -1612.634752 -1622.117040 -1488.440680
121723  gdb_121724                C(COC(=O)CC=O)O       3.97077    0.663790    0.607730   1.3680   67.30 -0.2635 -0.0363  0.2272  1781.9313  0.132616 -496.133142 -496.123100 -496.122156 -496.170524  33.642 -1655.859454 -1664.666543 -1674.149459 -1542.664988
121724  gdb_121725                C(COC(=O)NC=N)O       5.02623    0.697440    0.636970   3.9913   69.57 -0.2597 -0.0062  0.2535  1710.4305  0.135041 -492.310402 -492.300518 -492.299574 -492.347118  33.592 -1606.216590 -1615.122197 -1624.605113 -1492.244012
121725  gdb_121726                C(COC(=O)NC=O)O       5.09860    0.692900    0.633380   4.2868   64.84 -0.2693 -0.0240  0.2454  1687.6690  0.122629 -512.210406 -512.200721 -512.199777 -512.246948  32.527 -1555.739138 -1563.881067 -1572.770987 -1448.394938
121726  gdb_121727                   CCCC(=O)CCCO       6.53991    0.481540    0.456040   3.6983   83.82 -0.2419 -0.0070  0.2349  2430.9942  0.202283 -425.451436 -425.439740 -425.438796 -425.490587  39.864 -2127.915649 -2141.017410 -2154.058302 -1976.230409
121727  gdb_121728                   CCCC(=O)CCOC       6.63414    0.500680    0.473700   1.3926   84.31 -0.2444 -0.0098  0.2346  2384.8510  0.202016 -425.444655 -425.433014 -425.432070 -425.483609  39.347 -2123.660511 -2136.796784 -2149.837676 -1971.851651
121728  gdb_121729                   CCCC(=O)COCC       6.48399    0.520740    0.491470   3.2589   84.98 -0.2416 -0.0074  0.2342  2332.0345  0.201604 -425.443467 -425.431837 -425.430893 -425.482487  39.430 -2122.915030 -2136.058206 -2149.099098 -1971.147586
121729  gdb_121730                   CCCC(=O)NCCO       4.01957    0.607390    0.548650   3.5031   81.69 -0.2382  0.0391  0.2773  2071.3577  0.192667 -441.523100 -441.511924 -441.510980 -441.561417  38.707 -2024.281283 -2036.820168 -2049.268064 -1878.450074
121730  gdb_121731                   CCCC(=O)OCCO       4.08538    0.619260    0.557890   1.7620   76.75 -0.2722  0.0121  0.2843  2026.2394  0.179989 -461.402242 -461.391307 -461.390363 -461.440532  37.440 -1960.712739 -1972.514301 -1984.369201 -1821.602151
121731  gdb_121732                   CCCCC(=O)CCC       6.32255    0.485160    0.459440   2.3845   91.00 -0.2394 -0.0052  0.2342  2510.7408  0.225766 -389.531929 -389.520031 -389.519087 -389.571135  41.133 -2314.758964 -2329.511701 -2343.738585 -2149.993299
121732  gdb_121733                   CCCCC(=O)CCO       6.54482    0.482460    0.456890   1.0969   83.58 -0.2435 -0.0089  0.2346  2429.5161  0.202404 -425.451981 -425.440336 -425.439392 -425.490794  39.837 -2128.257642 -2141.391405 -2154.432297 -1976.360303
121733  gdb_121734                   CCCCC(=O)COC       6.66595    0.499160    0.472520   3.4391   84.75 -0.2426 -0.0082  0.2344  2394.2519  0.201791 -425.437884 -425.426215 -425.425271 -425.477460  39.329 -2119.411648 -2132.530351 -2145.571243 -1967.993098
121734  gdb_121735                   CCCCC(=O)NCC       4.48857    0.536230    0.529290   3.3092   88.72 -0.2397  0.0377  0.2775  2266.9676  0.215740 -405.600512 -405.588884 -405.587940 -405.640029  40.264 -2209.191243 -2223.224226 -2236.858114 -2050.998106
121735  gdb_121736                   CCCCC(=O)OCC       6.09320    0.524900    0.492060   1.7547   84.35 -0.2642  0.0216  0.2859  2324.8653  0.203020 -425.481011 -425.469598 -425.468654 -425.519682  39.050 -2146.474228 -2159.753574 -2172.794466 -1994.487783
121736  gdb_121737                   CCCC(=O)NCCC       5.86879    0.532980    0.514850   3.2788   88.69 -0.2392  0.0381  0.2773  2288.2858  0.215736 -405.600708 -405.589055 -405.588111 -405.640317  40.290 -2209.314234 -2223.331530 -2236.965419 -2051.178829
121737  gdb_121738                   CCCNC(=O)CCO       5.98177    0.529810    0.511120   2.1899   81.16 -0.2425  0.0352  0.2777  2213.5626  0.192279 -441.521001 -441.509534 -441.508590 -441.560490  39.051 -2022.964142 -2035.320421 -2047.768317 -1877.868373
121738  gdb_121739                   CCCNC(=O)COC       6.11072    0.545160    0.524350   4.2066   82.39 -0.2425  0.0307  0.2732  2197.1151  0.191630 -441.505356 -441.493896 -441.492952 -441.544828  38.582 -2013.146763 -2025.507436 -2037.955332 -1868.040327
121739  gdb_121740                   CCCNC(=O)NCC       6.18605    0.540050    0.517190   3.5734   86.27 -0.2346  0.0678  0.3024  2250.7658  0.204482 -421.658308 -421.646644 -421.645700 -421.697784  40.102 -2096.854581 -2109.975795 -2123.016687 -1945.013091
121740  gdb_121741                   CCCNC(=O)OCC       5.34742    0.585460    0.565670   2.3015   81.36 -0.2452  0.0658  0.3110  2088.1706  0.192396 -441.542913 -441.531636 -441.530692 -441.581713  38.497 -2036.714119 -2049.189625 -2061.637521 -1891.185997
121741  gdb_121742                   CCCC(=O)OCCC       6.10846    0.532890    0.499180   1.8012   84.34 -0.2641  0.0219  0.2860  2307.7506  0.203033 -425.480900 -425.469456 -425.468511 -425.519750  39.052 -2146.404575 -2159.664467 -2172.704732 -1994.530454
121742  gdb_121743                   CCCOC(=O)CCO       6.35210    0.529930    0.496630   0.7011   76.99 -0.2670  0.0184  0.2855  2229.6941  0.179651 -461.400710 -461.389509 -461.388565 -461.439129  37.769 -1959.751395 -1971.386039 -1983.240939 -1820.721756
121743  gdb_121744                   CCCOC(=O)CNC       5.20179    0.586720    0.569220   1.9079   80.47 -0.2231  0.0173  0.2405  2067.3153  0.192335 -441.515099 -441.503957 -441.503013 -441.553125  38.137 -2019.260584 -2031.820804 -2044.268700 -1873.246769
121744  gdb_121745                   CCCOC(=O)COC       6.40928    0.549860    0.514540   2.8421   77.98 -0.2619  0.0189  0.2808  2194.2552  0.179054 -461.386437 -461.375215 -461.374271 -461.425093  37.287 -1950.794959 -1962.416426 -1974.271326 -1811.914040
121745  gdb_121746                   CCCOC(=O)NCC       5.42620    0.578150    0.556330   2.3562   81.48 -0.2467  0.0659  0.3125  2114.7258  0.192435 -441.542561 -441.531277 -441.530332 -441.581423  38.461 -2036.493236 -2048.964350 -2061.411618 -1891.004019
121746  gdb_121747                   CCNC(=O)CCCO       4.55958    0.533800    0.527470   4.2612   81.48 -0.2417  0.0362  0.2779  2186.7187  0.192271 -441.519919 -441.508491 -441.507547 -441.559332  39.005 -2022.285177 -2034.665930 -2047.113826 -1877.141718
121747  gdb_121748                   CCNC(=O)CCOC       5.06631    0.548210    0.535680   2.5953   82.00 -0.2424  0.0338  0.2762  2170.3502  0.191917 -441.513439 -441.502013 -441.501069 -441.552946  38.523 -2018.218919 -2030.600926 -2043.048822 -1873.134445
121748  gdb_121749                   CCNC(=O)COCC       2.59163    0.762480    0.618080   3.5214   81.81 -0.2400  0.0405  0.2805  1885.4935  0.191992 -441.519765 -441.508480 -441.507535 -441.558504  38.453 -2022.188541 -2034.659027 -2047.106295 -1876.622140
121749  gdb_121750                   CCNC(=O)NCCO       4.19216    0.623810    0.563270   3.8145   78.98 -0.2329  0.0658  0.2987  2005.4440  0.181428 -457.580953 -457.569774 -457.568830 -457.619376  38.482 -1911.980390 -1923.628212 -1935.483112 -1772.593071
121750  gdb_121751                   CCNC(=O)OCCO       3.78331    0.682480    0.624040   2.7237   73.93 -0.2551  0.0565  0.3116  1845.5426  0.169344 -477.463943 -477.453137 -477.452193 -477.502603  36.873 -1850.826500 -1861.819831 -1873.081735 -1718.325465
121751  gdb_121752                   CCNCC(=O)OCC       4.80168    0.615130    0.596270   1.7762   80.76 -0.2228  0.0173  0.2401  1998.9140  0.192239 -441.518229 -441.507145 -441.506201 -441.556166  38.175 -2021.224687 -2033.821302 -2046.269198 -1875.155024
121752  gdb_121753                   CCOC(=O)CCCO       6.28707    0.521120    0.488500   3.0259   77.12 -0.2656  0.0199  0.2855  2246.3190  0.179529 -461.400431 -461.389213 -461.388269 -461.439104  37.785 -1959.576320 -1971.200297 -1983.055197 -1820.706068
121753  gdb_121754                   CCOC(=O)CCOC       6.37755    0.543290    0.508560   0.9124   77.73 -0.2542  0.0173  0.2715  2201.5269  0.179277 -461.393488 -461.382334 -461.381390 -461.431871  37.258 -1955.219525 -1966.883662 -1978.738562 -1816.167296
121754  gdb_121755                   CCOC(=O)NCCO       3.77379    0.675660    0.599600   2.5095   74.48 -0.2449  0.0624  0.3073  1888.8825  0.169249 -477.464868 -477.454024 -477.453080 -477.502994  36.919 -1851.406946 -1862.376431 -1873.638335 -1718.570821
121755  gdb_121756                   CCOCC(=O)CCO       6.76224    0.517740    0.488200   1.9727   77.53 -0.2460 -0.0112  0.2348  2253.4984  0.178193 -461.363497 -461.352047 -461.351103 -461.402900  38.163 -1936.399903 -1947.878297 -1959.733197 -1797.987733
121756  gdb_121757                   CCOCC(=O)COC       6.79007    0.536990    0.506750   4.2921   78.73 -0.2447 -0.0111  0.2337  2217.4956  0.177650 -461.348556 -461.337203 -461.336258 -461.387136  37.639 -1927.024291 -1938.563554 -1950.417826 -1788.095681
121757  gdb_121758                   CCOCC(=O)OCC       6.30347    0.565480    0.527470   2.6101   78.19 -0.2596  0.0193  0.2789  2152.7517  0.178884 -461.392086 -461.380918 -461.379973 -461.430401  37.390 -1954.339757 -1965.995110 -1977.849382 -1815.244858
121758  gdb_121759                   CNCC(=O)OCCO       3.84974    0.682300    0.642150   0.9211   72.92 -0.2290  0.0080  0.2369  1803.5626  0.169245 -477.436240 -477.425606 -477.424662 -477.473575  36.555 -1833.442619 -1844.543880 -1855.805784 -1700.110134
121759  gdb_121760                   COCC(=O)CCCO       6.90949    0.495420    0.469000   4.7566   77.58 -0.2452 -0.0100  0.2352  2314.8571  0.178279 -461.357303 -461.345820 -461.344875 -461.397617  38.056 -1932.513112 -1943.970799 -1955.825071 -1794.672602
121760  gdb_121761                   COCC(=O)NCCO       2.71526    0.841940    0.749900   2.8205   72.66 -0.2410  0.0232  0.2642  1597.9212  0.169343 -477.434261 -477.423542 -477.422598 -477.471781  36.808 -1832.200778 -1843.248702 -1854.510606 -1698.984383
121761  gdb_121762                   COCC(=O)OCCO       4.25933    0.640810    0.576680   2.6017   70.42 -0.2682  0.0092  0.2774  1917.6739  0.155988 -497.307499 -497.296792 -497.295848 -497.345495  35.693 -1764.927421 -1775.094322 -1785.763230 -1638.747284
121762  gdb_121763                   COCCC(=O)CCO       6.88108    0.497830    0.471010   0.1602   76.90 -0.2485 -0.0136  0.2350  2304.4143  0.178630 -461.364579 -461.353185 -461.352241 -461.403180  38.057 -1937.078867 -1948.592403 -1960.447303 -1798.163435
121763  gdb_121764                   COCCC(=O)COC       7.01865    0.515550    0.487580   2.4482   78.07 -0.2477 -0.0128  0.2349  2269.7594  0.178048 -461.350510 -461.339104 -461.338160 -461.389525  37.546 -1928.250443 -1939.756448 -1951.611348 -1789.594800
121764  gdb_121765                 C(CC(=O)CCO)CO       6.77776    0.478740    0.453380   2.4088   76.42 -0.2460 -0.0107  0.2354  2350.0862  0.178920 -461.371492 -461.360051 -461.359106 -461.410239  38.567 -1941.416837 -1952.900879 -1964.755152 -1802.593021
121765  gdb_121766                 C(CO)C(=O)NCCO       4.13852    0.603520    0.544840   2.4118   74.15 -0.2415  0.0363  0.2778  1999.1712  0.169176 -477.443402 -477.432398 -477.431454 -477.481715  37.487 -1837.936838 -1848.805921 -1860.067825 -1705.218057
121766  gdb_121767                 C(CO)C(=O)OCCO       4.20733    0.615430    0.555310   1.3526   69.45 -0.2723  0.0088  0.2811  1952.8418  0.156572 -497.322000 -497.311304 -497.310359 -497.359840  36.172 -1774.026929 -1784.200732 -1794.869013 -1647.748900
121767  gdb_121768                  CCCNC(=NC)C#N       3.23111    0.732270    0.606660   3.2024   86.84 -0.2380 -0.0350  0.2030  1854.8677  0.169100 -399.348219 -399.337234 -399.336290 -399.385486  37.533 -1890.685245 -1901.566878 -1912.828782 -1757.461946
121768  gdb_121769                  CN=C(C#N)NCCO       2.89671    0.851470    0.676480   4.1568   79.70 -0.2365 -0.0333  0.2032  1633.3291  0.146230 -435.270719 -435.260327 -435.259383 -435.307017  35.717 -1705.720064 -1715.196078 -1725.271990 -1585.003648
121769  gdb_121770                  CCCCC(C#C)C#C       2.71193    0.754690    0.614600   0.7397   91.08 -0.2599  0.0353  0.2952  1847.5068  0.178686 -349.891942 -349.880971 -349.880027 -349.928688  39.524 -2050.522454 -2062.303308 -2074.158208 -1911.211064
121770  gdb_121771                  CCCCC(C#C)C#N       2.78735    0.753630    0.617180   3.7635   86.08 -0.2835  0.0148  0.2983  1819.5128  0.168416 -365.999190 -365.988565 -365.987621 -366.035832  37.419 -1969.217368 -1980.326160 -1991.588064 -1836.218091
121771  gdb_121772                  CCCCC(C#N)C#N       2.78368    0.754780    0.617450   4.6168   81.08 -0.3333 -0.0085  0.3248  1790.4706  0.158068 -382.102764 -382.092493 -382.091549 -382.139202  35.423 -1885.606814 -1896.048564 -1906.717472 -1758.856899
121772  gdb_121773                  CCCNC(C#C)C#N       2.71837    0.789900    0.637470   4.4173   82.92 -0.2540  0.0024  0.2564  1752.0531  0.157147 -382.033192 -382.022711 -382.021766 -382.069654  36.720 -1841.949758 -1852.259731 -1862.928011 -1715.214903
121773  gdb_121774                  CCCNC(C#N)C#N       2.76803    0.791640    0.640770   4.3230   78.16 -0.2752 -0.0197  0.2555  1722.8636  0.146647 -398.136499 -398.126323 -398.125379 -398.172834  34.840 -1758.171659 -1767.783842 -1777.859754 -1637.734484
121774  gdb_121775                  CCCOC(C#C)C#C       2.69485    0.826530    0.658310   1.1113   84.74 -0.2664  0.0093  0.2757  1720.5676  0.154519 -385.803678 -385.792973 -385.792028 -385.840283  37.855 -1858.802767 -1868.972806 -1879.641086 -1732.517836
121775  gdb_121776                  CCCOC(C#C)C#N       2.75924    0.824900    0.660930   3.2435   79.84 -0.2872 -0.0118  0.2754  1693.6914  0.144138 -401.908957 -401.898575 -401.897631 -401.945423  35.868 -1776.262116 -1785.745659 -1795.821571 -1656.267335
121776  gdb_121777                  CCCOC(C#N)C#N       2.74718    0.826090    0.660750   4.7120   74.77 -0.3125 -0.0362  0.2762  1667.8923  0.133641 -418.009925 -417.999858 -417.998914 -418.046283  33.972 -1691.016273 -1699.808302 -1709.291218 -1577.331095
121777  gdb_121778                  CCOCC(C#C)C#C       2.77995    0.836290    0.670180   1.3163   84.44 -0.2584  0.0352  0.2936  1688.0233  0.154680 -385.808651 -385.797911 -385.796967 -385.845358  37.830 -1861.923369 -1872.071445 -1882.740353 -1735.702444
121778  gdb_121779                  CCOCC(C#C)C#N       3.06911    0.894250    0.731530   3.1558   79.19 -0.2650  0.0109  0.2760  1548.3746  0.144516 -401.914388 -401.903982 -401.903038 -401.951122  35.801 -1779.670117 -1789.138601 -1799.214513 -1659.843509
121779  gdb_121780          C[NH2+]CC[C-](C#N)C#N       2.45504    0.827650    0.664310  18.1581   87.11 -0.1390 -0.0395  0.0995  1675.7840  0.148296 -398.069532 -398.059279 -398.058335 -398.106841  34.631 -1716.149264 -1725.713128 -1735.789040 -1596.323283
121780  gdb_121781                  COCCC(C#C)C#C       2.75546    0.791320    0.637320   1.1403   84.35 -0.2549  0.0325  0.2874  1742.5992  0.154865 -385.803675 -385.792920 -385.791975 -385.840335  37.753 -1858.800885 -1868.939548 -1879.607828 -1732.550466
121781  gdb_121782                  COCCC(C#C)C#N       2.82872    0.790100    0.639830   3.1689   79.39 -0.2656  0.0119  0.2775  1715.2854  0.144594 -401.910350 -401.899946 -401.899002 -401.946885  35.654 -1777.136236 -1786.605974 -1796.681886 -1657.184753
121782  gdb_121783                  C#CC(CCCO)C#C       2.75116    0.751950    0.612900   1.5970   83.73 -0.2616  0.0336  0.2952  1776.7873  0.155283 -385.811544 -385.800791 -385.799847 -385.848090  38.233 -1863.738753 -1873.878671 -1884.547579 -1737.416799
121783  gdb_121784                  OCCCC(C#C)C#N       2.82625    0.750050    0.615090   4.5947   78.70 -0.2743  0.0129  0.2872  1750.2568  0.145004 -401.918350 -401.907947 -401.907003 -401.954769  36.128 -1782.156308 -1791.626674 -1801.702586 -1662.132034
121784  gdb_121785                C(CC(C#N)C#N)CO       2.82235    0.751560    0.615590   4.8559   73.72 -0.2837 -0.0104  0.2733  1720.7761  0.134612 -418.021747 -418.011684 -418.010740 -418.057997  34.146 -1698.434685 -1707.229223 -1716.712139 -1584.681736
121785  gdb_121786                  OCCNC(C#C)C#N       2.35102    0.926740    0.757720   4.8075   75.53 -0.2514  0.0056  0.2570  1509.5698  0.134010 -417.955077 -417.944998 -417.944053 -417.990994  35.220 -1656.598660 -1665.383158 -1674.865447 -1542.636750
121786  gdb_121787                C(CO)NC(C#N)C#N       2.37381    0.933410    0.763880   5.5165   70.76 -0.2723 -0.0165  0.2558  1479.1606  0.123510 -434.058403 -434.048647 -434.047703 -434.094144  33.319 -1572.832483 -1580.930487 -1589.820407 -1465.137506
121787  gdb_121788                  C#CC(C#C)OCCO       2.31524    0.979210    0.792300   2.0208   77.07 -0.2642  0.0008  0.2650  1470.5577  0.131637 -421.726071 -421.715911 -421.714966 -421.762188  36.096 -1673.770443 -1682.504741 -1691.987030 -1560.294226
121788  gdb_121789                  OCCOC(C#C)C#N       2.37815    0.989040    0.724790   2.1427   72.23 -0.2772 -0.0207  0.2566  1493.0203  0.121170 -437.830699 -437.820841 -437.819897 -437.866692  34.160 -1590.821284 -1598.855909 -1607.745829 -1483.644629
121789  gdb_121790                C(COC(C#N)C#N)O       2.36819    0.966420    0.784180   4.0362   67.19 -0.2881 -0.0440  0.2441  1434.8373  0.110544 -453.930345 -453.920767 -453.919823 -453.966233  32.360 -1504.745874 -1512.067022 -1520.363946 -1403.880705
121790  gdb_121791                 CC(C)(CCCO)C#C       3.16478    0.704620    0.666230   1.1305   88.46 -0.2582  0.0611  0.3193  1788.5835  0.202105 -388.258692 -388.247202 -388.246258 -388.295466  41.861 -2143.642908 -2156.874562 -2169.915454 -1990.722102
121791  gdb_121792                 CC(C)(CCCO)C#N       3.19038    0.704600    0.667800   3.5245   83.06 -0.2738  0.0432  0.3170  1758.6112  0.191916 -404.368158 -404.357015 -404.356071 -404.404776  39.760 -2063.729636 -2076.289857 -2088.737753 -1917.088313
121792  gdb_121793                 CC(C)(C#N)NCCO       2.58486    0.905950    0.826950   3.9650   79.96 -0.2534  0.0263  0.2797  1501.8755  0.180960 -420.408191 -420.397553 -420.396608 -420.444377  38.564 -1940.246533 -1952.234465 -1964.088737 -1799.711500
121793  gdb_121794                 CC(C)(C#C)OCCO       2.52838    0.955330    0.856140   2.3588   81.49 -0.2595  0.0380  0.2975  1474.1840  0.178138 -424.179426 -424.168468 -424.167524 -424.216047  39.983 -1957.569546 -1969.357303 -1981.212203 -1817.667670
121794  gdb_121795                 CC(C)(C#N)OCCO       2.56083    0.948720    0.855880   4.2791   76.25 -0.2717  0.0194  0.2911  1452.6690  0.167732 -440.286341 -440.275664 -440.274720 -440.322934  38.054 -1876.055500 -1887.130406 -1898.392310 -1742.513427
121795  gdb_121796                 CC(N)(CCCO)C#N       3.31520    0.707020    0.670400   2.4661   79.95 -0.2658  0.0343  0.3002  1731.0011  0.180926 -420.413939 -420.402934 -420.401989 -420.450387  39.315 -1943.853455 -1955.611091 -1967.465363 -1803.482829
121796  gdb_121797                 CC(O)(CCCO)C#C       3.33190    0.712140    0.671160   2.4400   81.46 -0.2631  0.0372  0.3004  1736.2772  0.178110 -424.186084 -424.174790 -424.173846 -424.222711  40.763 -1961.747501 -1973.324415 -1985.179315 -1821.849390
121797  gdb_121798                 CC(O)(CCCO)C#N       3.35562    0.711470    0.671580   3.4023   76.23 -0.2744  0.0183  0.2927  1708.5150  0.167811 -440.293400 -440.282465 -440.281521 -440.329874  38.686 -1880.485086 -1891.398095 -1902.659999 -1746.868339
121798  gdb_121799                 CCCCC(C)(C)C#C       3.11011    0.706820    0.668420   0.6832   95.85 -0.2560  0.0627  0.3187  1861.4084  0.225532 -352.338599 -352.326904 -352.325960 -352.375490  43.137 -2330.118502 -2344.999250 -2359.226135 -2164.156177
121799  gdb_121800                 CCCCC(C)(C)C#N       3.13515    0.706600    0.669820   4.1343   90.40 -0.3073  0.0445  0.3519  1831.7675  0.215359 -368.448210 -368.436861 -368.435917 -368.484938  41.035 -2250.296220 -2264.504906 -2278.138794 -2090.608984
121800  gdb_121801                 CCCCC(C)(N)C#N       3.25555    0.709180    0.672550   3.0214   87.28 -0.2654  0.0356  0.3010  1803.6418  0.204372 -384.494232 -384.483017 -384.482073 -384.530824  40.588 -2130.571268 -2143.974860 -2157.015752 -1977.176065
121801  gdb_121802                 CCCCC(C)(O)C#C       3.27164    0.714460    0.673510   1.1493   88.81 -0.2620  0.0386  0.3005  1808.3083  0.201529 -388.266287 -388.254776 -388.253832 -388.303087  42.048 -2148.408838 -2161.627315 -2174.668208 -1995.504348
121802  gdb_121803                 CCCCC(C)(O)C#N       3.29536    0.713490    0.673700   3.5070   83.53 -0.2962  0.0198  0.3160  1781.0746  0.191236 -404.373780 -404.362624 -404.361680 -404.410451  39.975 -2067.257492 -2079.809555 -2092.257451 -1920.649427
121803  gdb_121804                 CCCNC(C)(C)C#N       3.12526    0.744440    0.701410   4.2931   87.34 -0.2374  0.0367  0.2740  1754.8540  0.203656 -384.484480 -384.473180 -384.472236 -384.521379  40.587 -2124.451800 -2137.802054 -2150.842946 -1971.249242
121804  gdb_121805                 CCCOC(C)(C)C#C       3.08679    0.777270    0.727570   1.3246   89.18 -0.2490  0.0478  0.2968  1720.9609  0.200840 -388.255966 -388.244340 -388.243396 -388.295030  41.824 -2141.932318 -2155.078632 -2168.119524 -1990.448508
121805  gdb_121806                 CCCOC(C)(C)C#N       3.10739    0.777260    0.729140   4.7020   83.85 -0.2716  0.0289  0.3005  1693.3549  0.190562 -404.363760 -404.352478 -404.351534 -404.401544  39.813 -2060.969852 -2073.442848 -2085.890744 -1915.060204
121806  gdb_121807                 CCOCC(C)(C)C#C       3.32019    0.779850    0.741690   1.0013   89.41 -0.2559  0.0561  0.3120  1682.8869  0.201416 -388.260625 -388.249139 -388.248195 -388.297349  41.507 -2144.855882 -2158.090047 -2171.130939 -1991.903701
121807  gdb_121808                 CCOCC(C)(C)C#N       3.34734    0.779970    0.743700   3.9773   84.00 -0.2699  0.0373  0.3072  1653.0199  0.191209 -404.369442 -404.358288 -404.357343 -404.406059  39.428 -2064.535358 -2077.088675 -2089.535944 -1917.893407
121808  gdb_121809                 CCOCC(C)(N)C#N       3.43018    0.785240    0.746830   4.6640   80.48 -0.2584  0.0291  0.2875  1624.9622  0.180218 -420.411973 -420.400934 -420.399990 -420.448596  38.971 -1942.619772 -1954.356073 -1966.210973 -1802.358960
121809  gdb_121810                 CCOCC(C)(O)C#C       3.52559    0.788880    0.749990   2.5836   82.28 -0.2560  0.0401  0.2960  1629.3294  0.178046 -424.185994 -424.174952 -424.174008 -424.222331  39.988 -1961.691025 -1973.426071 -1985.280971 -1821.610936
121810  gdb_121811                 CCOCC(C)(O)C#N       3.54834    0.789490    0.752070   5.2680   77.05 -0.2849  0.0196  0.3045  1600.0432  0.167659 -440.292835 -440.282111 -440.281167 -440.329012  38.016 -1880.130543 -1891.175957 -1902.437861 -1746.327427
121811  gdb_121812                 CC(C)(CCOC)C#C       3.16641    0.739140    0.697290   1.4581   89.26 -0.2538  0.0592  0.3130  1753.8891  0.201694 -388.250570 -388.239095 -388.238151 -388.287450  41.363 -2138.546279 -2151.787347 -2164.828239 -1985.691990
121812  gdb_121813                 CC(C)(CCOC)C#N       3.19599    0.738580    0.698720   4.7993   83.82 -0.2642  0.0411  0.3053  1724.9349  0.191471 -404.359621 -404.348480 -404.347536 -404.396385  39.284 -2058.372592 -2070.934067 -2083.381963 -1911.822885
121813  gdb_121814                 COCCC(C)(N)C#N       3.31894    0.741330    0.701390   3.7139   80.61 -0.2569  0.0323  0.2892  1697.3537  0.180530 -420.406001 -420.394988 -420.394044 -420.442692  38.822 -1938.872288 -1950.624904 -1962.479804 -1798.654147
121814  gdb_121815                 COCCC(C)(O)C#C       3.33479    0.747350    0.702650   0.2365   82.13 -0.2517  0.0358  0.2875  1701.1721  0.177761 -424.178396 -424.167124 -424.166180 -424.215093  40.258 -1956.923212 -1968.513931 -1980.368831 -1817.069026
121815  gdb_121816                 COCCC(C)(O)C#N       3.36425    0.746210    0.703040   3.8788   76.87 -0.2642  0.0168  0.2810  1674.1117  0.167476 -440.285245 -440.274340 -440.273395 -440.321777  38.178 -1875.367750 -1886.299584 -1897.560861 -1741.787399
121816  gdb_121817                 CC(C)(CCCO)C=O       2.75926    0.743920    0.678700   1.2941   82.75 -0.2477 -0.0184  0.2292  1752.5812  0.202025 -425.438926 -425.427495 -425.426551 -425.476121  40.571 -2120.065512 -2133.333562 -2146.374454 -1967.152864
121817  gdb_121818                 CC(C)(C=O)OCCO       2.90665    0.868360    0.804810   2.3358   75.70 -0.2582 -0.0322  0.2260  1519.2345  0.177904 -461.362339 -461.351236 -461.350291 -461.399973  38.978 -1935.673247 -1947.369387 -1959.223660 -1796.151014
121818  gdb_121819                 CC(O)(CCCO)C=O       2.94905    0.734640    0.679210   2.0724   75.67 -0.2512 -0.0257  0.2256  1713.6333  0.177832 -461.366039 -461.354588 -461.353644 -461.403746  39.751 -1937.995031 -1949.472798 -1961.327698 -1798.518605
121819  gdb_121820                 CCCCC(C)(C)C=O       3.27041    0.676250    0.653980   2.7092   90.41 -0.2446 -0.0165  0.2281  1886.4185  0.225217 -389.518728 -389.506930 -389.505986 -389.556671  41.983 -2306.475218 -2321.290705 -2335.517589 -2140.917008
121820  gdb_121821                 CCCCC(C)(O)C=O       3.06879    0.714420    0.674150   2.9608   83.23 -0.2484 -0.0228  0.2256  1804.7612  0.201192 -425.446034 -425.434345 -425.433400 -425.483838  41.108 -2124.525846 -2137.631999 -2150.672263 -1971.995351
121821  gdb_121822                 CCCOC(C)(C)C=O       3.63979    0.714610    0.695310   2.7755   83.15 -0.2505 -0.0246  0.2260  1767.4298  0.200684 -425.439860 -425.428107 -425.427163 -425.481123  40.726 -2120.651605 -2133.717598 -2146.758490 -1970.291664
121822  gdb_121823                 CCOCC(C)(C)C=O       2.87185    0.825480    0.754470   1.8656   83.61 -0.2492 -0.0198  0.2294  1650.8327  0.201321 -425.440173 -425.428686 -425.427742 -425.477365  40.300 -2120.848016 -2134.080925 -2147.121817 -1967.933485
121823  gdb_121824                 CCOCC(C)(O)C=O       3.28979    0.793280    0.752310   3.1820   76.68 -0.2522 -0.0285  0.2236  1621.0279  0.177825 -461.368055 -461.356891 -461.355946 -461.405436  38.936 -1939.260089 -1950.917951 -1962.772223 -1799.579095
121824  gdb_121825                 CC(C)(CCOC)C=O       3.36516    0.703260    0.680600   3.0786   83.78 -0.2479 -0.0194  0.2285  1779.3459  0.201445 -425.430809 -425.419250 -425.418305 -425.468579  40.210 -2114.972021 -2128.159750 -2141.200015 -1962.420191
121825  gdb_121826                 COCCC(C)(O)C=O       3.32566    0.882510    0.835710   3.8744   76.00 -0.2441 -0.0202  0.2239  1477.7306  0.178536 -461.364411 -461.353572 -461.352628 -461.400817  38.486 -1936.973446 -1948.835249 -1960.690149 -1796.680631
121826  gdb_121827                  CC(C)(CCCO)CO       3.78548    0.623270    0.614120   2.6423   85.68 -0.2619  0.0710  0.3329  1930.5526  0.225643 -426.623552 -426.611513 -426.610568 -426.661032  43.256 -2235.577369 -2250.240999 -2264.467255 -2069.472599
121827  gdb_121828                  CC(C)(CO)OCCO       2.98032    0.824970    0.774050   1.9923   78.75 -0.2576  0.0655  0.3232  1596.3370  0.202108 -462.550059 -462.538569 -462.537625 -462.587253  41.349 -2053.126617 -2066.357017 -2079.397909 -1899.957317
121828  gdb_121829                  CC(O)(CO)CCCO       3.99853    0.630710    0.620940   2.3261   78.37 -0.2580  0.0593  0.3173  1874.7686  0.202730 -462.557421 -462.545940 -462.544996 -462.594296  41.550 -2057.746338 -2070.982385 -2084.023277 -1904.376863
121829  gdb_121830                  CCC(C)(C)CCCO       3.64818    0.621220    0.610430   1.3510   92.87 -0.2614  0.0752  0.3366  2007.4440  0.249166 -390.699548 -390.687300 -390.686356 -390.737530  44.467 -2419.598775 -2435.908989 -2451.321865 -2240.694077
121830  gdb_121831                  CCC(C)(C)CCOC       3.66165    0.648970    0.637780   0.9487   93.64 -0.2489  0.0726  0.3216  1969.5511  0.248745 -390.692018 -390.679764 -390.678819 -390.730231  43.987 -2414.873633 -2431.180082 -2446.592330 -2236.113889
121831  gdb_121832                  CCC(C)(C)OCCO       2.22582    0.954610    0.868300   2.3551   85.68 -0.2569  0.0696  0.3264  1553.5561  0.225609 -426.628154 -426.616502 -426.615558 -426.665666  42.557 -2238.465165 -2253.371641 -2267.598525 -2072.380475
121832  gdb_121833                  CCC(C)(O)CCCO       3.89241    0.631900    0.619450   2.5979   85.90 -0.2596  0.0628  0.3224  1944.1726  0.225535 -426.631350 -426.619406 -426.618462 -426.668726  43.286 -2240.470684 -2255.193927 -2269.420811 -2074.300653
121833  gdb_121834                  CCC(C)(O)CCOC       3.91674    0.660520    0.647690   0.2986   86.54 -0.2480  0.0626  0.3106  1905.1348  0.225185 -426.624251 -426.612331 -426.611387 -426.661651  42.797 -2236.015997 -2250.754301 -2264.981185 -2069.861027
121834  gdb_121835                  CCCCC(C)(C)CC       3.57619    0.624040    0.613340   0.0607  100.16 -0.2911  0.0760  0.3671  2083.3237  0.272578 -354.779350 -354.766890 -354.765946 -354.817436  45.749 -2606.008481 -2623.963396 -2640.562265 -2414.054106
121835  gdb_121836                  CCCCC(C)(C)CO       3.70889    0.626310    0.617280   1.3566   92.92 -0.2632  0.0718  0.3350  2005.6763  0.249100 -390.703437 -390.691200 -390.690256 -390.740985  44.524 -2422.039158 -2438.356274 -2453.769150 -2242.862121
121836  gdb_121837                  CCCCC(C)(C)OC       2.75050    0.736640    0.686770   1.0770   93.37 -0.2453  0.0795  0.3249  1882.7642  0.248562 -390.699387 -390.687177 -390.686233 -390.737245  44.225 -2419.497746 -2435.831806 -2451.244682 -2240.515237
121837  gdb_121838                  CCCCC(C)(O)CC       3.81027    0.634850    0.622610   1.3000   93.14 -0.2588  0.0643  0.3231  2018.8609  0.249013 -390.711392 -390.699263 -390.698319 -390.748829  44.541 -2427.030992 -2443.415880 -2458.828756 -2247.784301
121838  gdb_121839                  CCCCC(C)(O)CO       3.95775    0.637380    0.627450   2.2489   85.97 -0.2537  0.0621  0.3158  1943.7389  0.225978 -426.636237 -426.624456 -426.623512 -426.673355  42.984 -2243.537320 -2258.362848 -2272.589732 -2077.205392
121839  gdb_121840                  CCCOC(C)(C)CC       2.49429    0.814490    0.730740   0.9127   93.30 -0.2438  0.0807  0.3245  1794.1301  0.248549 -390.704445 -390.692272 -390.691328 -390.742253  44.310 -2422.671687 -2439.028964 -2454.441840 -2243.657802
121840  gdb_121841                  CCCOC(C)(C)CO       3.67175    0.686140    0.672000   0.4501   86.28 -0.2451  0.0717  0.3167  1852.3637  0.224876 -426.626734 -426.614636 -426.613692 -426.664584  43.177 -2237.574102 -2252.200710 -2266.427594 -2071.701511
121841  gdb_121842                  CCC(C)(C)COCC       3.72513    0.690990    0.680620   0.9224   93.74 -0.2494  0.0778  0.3272  1887.1217  0.248688 -390.701654 -390.689473 -390.688529 -390.739335  44.027 -2420.920309 -2437.272566 -2452.685442 -2241.826731
121842  gdb_121843                  CCOCC(C)(C)CO       3.83338    0.693660    0.684090   2.1675   86.58 -0.2494  0.0711  0.3205  1815.2197  0.225126 -426.624017 -426.611985 -426.611041 -426.661559  42.815 -2235.869160 -2250.537183 -2264.764067 -2069.803296
121843  gdb_121844                  CCOCC(C)(C)OC       3.77120    0.716920    0.705140   0.2508   86.99 -0.2465  0.0822  0.3288  1798.6677  0.224606 -426.619512 -426.607499 -426.606554 -426.657241  42.579 -2233.042232 -2247.722178 -2261.948434 -2067.093712
121844  gdb_121845                  CCOCC(C)(O)CC       3.93569    0.705580    0.695530   2.1449   86.76 -0.2541  0.0765  0.3306  1820.7576  0.225484 -426.634145 -426.622382 -426.621438 -426.671359  42.591 -2242.224571 -2257.061394 -2271.288278 -2075.952884
121845  gdb_121846                  CCOCC(C)(O)CO       2.95290    0.778450    0.728150   2.8815   79.19 -0.2564  0.0635  0.3198  1698.9148  0.202107 -462.556869 -462.545428 -462.544484 -462.593797  41.172 -2057.399953 -2070.661101 -2083.701993 -1904.063736
121846  gdb_121847                  CC(C)(CCCO)OC       2.79206    0.734230    0.685470   1.4496   86.14 -0.2462  0.0784  0.3246  1809.8852  0.225193 -426.619364 -426.607392 -426.606448 -426.656947  42.936 -2232.949361 -2247.655034 -2261.881918 -2066.909224
121847  gdb_121848                  CC(C)(CCOC)CO       3.80748    0.651180    0.641990   0.3909   86.40 -0.2494  0.0689  0.3183  1892.7749  0.225228 -426.616249 -426.604203 -426.603259 -426.653883  42.784 -2230.994670 -2245.653908 -2259.880792 -2064.986537
121848  gdb_121849                  CC(C)(CCOC)OC       2.84856    0.765590    0.713070   1.5884   86.80 -0.2434  0.0770  0.3204  1777.8530  0.224721 -426.612109 -426.600080 -426.599136 -426.650034  42.497 -2228.396783 -2243.066689 -2257.293573 -2062.571255
121849  gdb_121850                  COCCC(C)(O)CO       4.07664    0.662510    0.652630   1.7231   79.39 -0.2454  0.0595  0.3049  1831.9047  0.202149 -462.549044 -462.537466 -462.536522 -462.586168  41.234 -2052.489695 -2065.664874 -2078.705766 -1899.276470
121850  gdb_121851                   CCCOC(=NCC)C       2.74763    0.708880    0.587290   0.7254   90.70 -0.2398  0.0361  0.2759  2018.4741  0.214313 -405.570312 -405.558486 -405.557542 -405.609662  40.647 -2190.240471 -2204.149208 -2217.783096 -2031.942540
121851  gdb_121852                   CCN=C(C)OCCO       3.29173    0.718700    0.625180   2.1920   83.23 -0.2472  0.0276  0.2748  1855.5995  0.191319 -441.492220 -441.480855 -441.479911 -441.531298  38.985 -2004.903805 -2017.324091 -2029.771987 -1859.550130
121852  gdb_121853                   CC#CC(C)CCCO       3.82397    0.525620    0.475830   1.4405   92.23 -0.2406  0.0628  0.3034  2329.6875  0.202585 -388.270381 -388.258332 -388.257387 -388.310331  40.974 -2150.977860 -2163.858737 -2176.899002 -2000.050023
121853  gdb_121854                   CC#CC(C)OCCO       2.41303    0.761890    0.599930   2.3235   85.45 -0.2492  0.0392  0.2884  1893.3091  0.178954 -424.190348 -424.178928 -424.177984 -424.229491  38.911 -1964.423200 -1975.921047 -1987.775947 -1826.103901
121854  gdb_121855                   CC#CC(O)CCCO       4.28834    0.522010    0.479480   3.1215   85.12 -0.2494  0.0403  0.2897  2282.2465  0.178931 -424.194506 -424.182711 -424.181767 -424.234027  39.772 -1967.032382 -1978.294914 -1990.149814 -1828.950282
121855  gdb_121856                   CCCCC(C)C#CC       3.73285    0.529400    0.478960   0.1309   99.74 -0.2387  0.0646  0.3033  2407.8868  0.226027 -352.350288 -352.338042 -352.337098 -352.390106  42.250 -2337.453455 -2351.988446 -2366.215330 -2173.327848
121856  gdb_121857                   CCCCC(O)C#CC       4.18819    0.525710    0.482660   1.8556   92.56 -0.2473  0.0415  0.2888  2359.7068  0.202336 -388.274807 -388.262787 -388.261843 -388.314567  41.061 -2153.755215 -2166.654290 -2179.695182 -2002.708151
121857  gdb_121858                   CCCOC(C)C#CC       3.43538    0.586620    0.519020   0.7433   93.21 -0.2401  0.0490  0.2890  2227.9236  0.201643 -388.266785 -388.254706 -388.253762 -388.307163  40.771 -2148.721338 -2161.583390 -2174.624282 -1998.062075
121858  gdb_121859                   CCOCC(C)C#CC       4.30234    0.561000    0.512700   1.0218   93.11 -0.2425  0.0633  0.3057  2234.6940  0.202073 -388.270708 -388.258715 -388.257771 -388.310496  40.564 -2151.183056 -2164.099073 -2177.139965 -2000.153562
121859  gdb_121860                   CCOCC(O)C#CC       1.90157    0.834080    0.606230   2.0770   84.75 -0.2480  0.0381  0.2861  1894.7944  0.178334 -424.190602 -424.178785 -424.177841 -424.230631  39.430 -1964.582587 -1975.831313 -1987.686213 -1826.819261
121860  gdb_121861                   COCCC(C)C#CC       3.79963    0.549370    0.494560   0.8764   93.12 -0.2414  0.0618  0.3032  2288.2569  0.202194 -388.262538 -388.250509 -388.249565 -388.302700  40.477 -2146.056307 -2158.949735 -2171.990627 -1995.261502
121861  gdb_121862                   COCCC(O)C#CC       4.26702    0.545170    0.498170   1.0526   85.84 -0.2493  0.0383  0.2876  2240.9374  0.178565 -424.187195 -424.175412 -424.174468 -424.226681  39.288 -1962.444664 -1973.714725 -1985.569625 -1824.340600
121862  gdb_121863                 CC(=O)C(O)CCCO       3.65159    0.644910    0.576570   3.6601   76.49 -0.2650 -0.0268  0.2382  1910.1777  0.178970 -461.379659 -461.368548 -461.367604 -461.417116  38.624 -1946.541703 -1958.232823 -1970.087723 -1806.908400
121863  gdb_121864         CC(CCC[NH3+])C([O-])=O       3.55756    0.645160    0.567710  25.2022  104.14 -0.1198 -0.0716  0.0483  1940.0750  0.192808 -441.411297 -441.400245 -441.399301 -441.449424  38.360 -1954.123894 -1966.740590 -1979.188486 -1808.173459
121864  gdb_121865                 CC(CCCO)C(C)=O       3.67270    0.611500    0.576230   1.4491   83.04 -0.2387 -0.0085  0.2301  1995.8983  0.202109 -425.449223 -425.437489 -425.436545 -425.487735  40.480 -2126.526972 -2139.604887 -2152.645779 -1974.440753
121865  gdb_121866                 CC(CCCO)C(N)=O       3.45556    0.622460    0.594180   2.9009   79.61 -0.2407  0.0362  0.2769  1928.2279  0.191960 -441.521496 -441.509848 -441.508904 -441.560203  40.091 -2023.274759 -2035.517459 -2047.965355 -1877.688278
121866  gdb_121867         CC([NH2+]CCN)C([O-])=O       3.54405    0.693010    0.606270   5.1680   75.92 -0.2433  0.0216  0.2649  1832.5196  0.182423 -457.566432 -457.555848 -457.554904 -457.603296  37.300 -1902.868332 -1914.889522 -1926.744422 -1762.502726
121867  gdb_121868         CC([NH2+]CCO)C([O-])=O       3.09111    0.854950    0.740210   5.4693   71.76 -0.2421  0.0212  0.2634  1546.0005  0.170031 -477.446580 -477.436365 -477.435421 -477.482639  36.350 -1839.931062 -1851.295250 -1862.557154 -1705.797875
121868  gdb_121869         CC(OCC[NH3+])C([O-])=O       2.49732    1.129050    0.887720   5.7442   72.79 -0.2373  0.0296  0.2669  1363.8937  0.169895 -477.450719 -477.440712 -477.439768 -477.486049  36.112 -1842.528321 -1854.023031 -1865.284935 -1707.937681
121869  gdb_121870                 CC(OCCO)C(C)=O       2.49166    1.090090    0.853640   4.7993   76.88 -0.2415 -0.0292  0.2123  1432.1421  0.178853 -461.373369 -461.362542 -461.361598 -461.410046  38.116 -1942.594672 -1954.464004 -1966.318904 -1802.471912
121870  gdb_121871                 CC(OCCO)C(N)=O       2.40767    1.143360    0.904190   5.7567   73.34 -0.2366  0.0120  0.2485  1357.8660  0.168564 -477.446194 -477.435561 -477.434617 -477.482583  37.725 -1839.688843 -1850.790732 -1862.052636 -1705.762735
121871  gdb_121872                 CCCCC(C)C(C)=O       3.59495    0.614510    0.580550   2.4976   90.37 -0.2369 -0.0071  0.2298  2071.9032  0.225497 -389.529057 -389.517106 -389.516162 -389.567833  41.756 -2312.956758 -2327.676237 -2341.903121 -2147.921264
121872  gdb_121873                 CCCCC(C)C(N)=O       3.35296    0.630540    0.596920   3.3796   86.93 -0.2390  0.0382  0.2772  2000.7560  0.215270 -405.601518 -405.589587 -405.588643 -405.640639  41.407 -2209.822517 -2223.665365 -2237.299253 -2051.380887
121873  gdb_121874         CCCCC([NH3+])C([O-])=O       3.82320    0.638300    0.566760   5.1167   79.06 -0.2488  0.0194  0.2682  1974.8589  0.193510 -441.530943 -441.520301 -441.519356 -441.567816  37.975 -2029.202836 -2042.076811 -2054.524079 -1882.465504
121874  gdb_121875                 CCCCC(O)C(C)=O       3.58297    0.649520    0.579980   2.8170   83.88 -0.2633 -0.0250  0.2383  1984.4719  0.202442 -425.460148 -425.448846 -425.447901 -425.497696  39.878 -2133.382508 -2146.731507 -2159.771771 -1980.691370
121875  gdb_121876                 CCCCC(O)C(N)=O       3.73708    0.645520    0.585420   3.9466   79.99 -0.2580  0.0200  0.2780  1949.9061  0.192209 -441.532066 -441.520928 -441.519984 -441.569325  39.555 -2029.907529 -2042.470259 -2054.918155 -1883.412415
121876  gdb_121877                 CCCCN(C)C(=O)C       3.08709    0.738440    0.653920   3.3876   87.84 -0.2301  0.0370  0.2671  1855.6109  0.215282 -405.590899 -405.579264 -405.578320 -405.629060  40.410 -2203.158999 -2217.187590 -2230.821478 -2044.114960
121877  gdb_121878                 CCCCN(C)C(=O)N       3.19655    0.737730    0.651110   3.4928   83.97 -0.2269  0.0633  0.2902  1823.6941  0.204917 -421.653532 -421.642191 -421.641247 -421.691329  39.798 -2093.857598 -2107.181497 -2120.222389 -1940.962521
121878  gdb_121879         CCC[NH2+]C(C)C([O-])=O       3.52205    0.693930    0.607170   5.3282   79.69 -0.2439  0.0222  0.2661  1873.5500  0.193088 -441.526154 -441.515477 -441.514533 -441.563085  37.811 -2026.197696 -2039.049707 -2051.497603 -1879.496759
121879  gdb_121880                 CCCOC(C)C(C)=O       3.37399    0.726890    0.623260   2.8675   83.67 -0.2401 -0.0110  0.2290  1856.8271  0.201404 -425.449883 -425.438275 -425.437331 -425.488290  40.216 -2126.941128 -2140.098109 -2153.139001 -1974.789021
121880  gdb_121881                 CCCOC(C)C(N)=O       3.58836    0.718480    0.627090   3.5871   80.10 -0.2379  0.0365  0.2743  1830.8914  0.191632 -441.525090 -441.513791 -441.512847 -441.562899  39.591 -2025.530026 -2037.991727 -2050.439623 -1879.380042
121881  gdb_121882         CC[NH2+]CC(C)C([O-])=O       3.67711    0.670730    0.588990  15.9516   84.19 -0.1634 -0.0127  0.1507  1907.3486  0.192789 -441.456385 -441.445373 -441.444428 -441.494187  38.301 -1982.417020 -1995.058816 -2007.506085 -1836.262644
121882  gdb_121883         CC[NH2+]CC(N)C([O-])=O       2.14420    1.062590    0.961370   4.9723   75.01 -0.2362  0.0228  0.2591  1391.7611  0.183190 -457.571338 -457.561220 -457.560276 -457.607284  36.605 -1905.946891 -1918.260500 -1930.115400 -1765.005232
121883  gdb_121884         CC[NH2+]CC(O)C([O-])=O       2.20491    1.052550    0.973250   4.4659   71.22 -0.2495  0.0162  0.2657  1367.4617  0.170791 -477.453261 -477.443427 -477.442483 -477.489004  35.375 -1844.123449 -1855.726718 -1866.988622 -1709.791970
121884  gdb_121885                 CCOCC(C)C(C)=O       3.81882    0.673260    0.626660   1.7610   83.94 -0.2402 -0.0107  0.2295  1898.3487  0.201648 -425.449164 -425.437496 -425.436552 -425.487421  40.068 -2126.489949 -2139.609280 -2152.650172 -1974.243715
121885  gdb_121886                 CCOCC(C)C(N)=O       3.75922    0.672000    0.648290   2.7914   80.53 -0.2410  0.0332  0.2742  1840.8490  0.191378 -441.521403 -441.509797 -441.508853 -441.560230  39.704 -2023.216400 -2035.485456 -2047.933352 -1877.705221
121886  gdb_121887         CCOCC([NH3+])C([O-])=O       3.85798    0.707140    0.641940   4.8446   72.85 -0.2525  0.0201  0.2726  1765.2492  0.169979 -477.450505 -477.440222 -477.439278 -477.487006  36.051 -1842.394034 -1853.715552 -1864.977456 -1708.538207
121887  gdb_121888                 CCOCC(O)C(C)=O       2.57997    0.957190    0.818640   2.9984   76.21 -0.2525 -0.0227  0.2298  1493.8938  0.179018 -461.374361 -461.363565 -461.362621 -461.411437  38.055 -1943.217160 -1955.105946 -1966.960846 -1803.344777
121888  gdb_121889                 CCOCC(O)C(N)=O       2.74879    0.956190    0.817520   4.0700   72.42 -0.2534  0.0219  0.2753  1465.9285  0.169497 -477.450448 -477.440229 -477.439285 -477.486667  36.964 -1842.358266 -1853.719944 -1864.981848 -1708.325482
121889  gdb_121890                 CC(=O)N(C)CCCO       3.12231    0.735700    0.650130   3.0200   80.28 -0.2337  0.0325  0.2662  1784.1747  0.191995 -441.511044 -441.499676 -441.498732 -441.548964  39.095 -2016.716035 -2029.134438 -2041.582334 -1870.635704
121890  gdb_121891                 CN(CCCO)C(=O)N       3.23138    0.735260    0.647670   3.4959   76.40 -0.2302  0.0590  0.2892  1751.3114  0.181687 -457.573664 -457.562609 -457.561665 -457.611187  38.460 -1907.406477 -1919.132110 -1930.987010 -1767.454400
121891  gdb_121892         C[NH2+]CCC(C)C([O-])=O       2.58824    1.002030    0.775260   6.2384   79.85 -0.2389  0.0354  0.2743  1529.3305  0.193928 -441.523949 -441.513730 -441.512786 -441.559639  37.034 -2024.814038 -2037.953449 -2050.401345 -1877.334363
121892  gdb_121893         C[NH2+]CCC(O)C([O-])=O       3.87356    0.787500    0.692470   6.3764   72.66 -0.2473  0.0254  0.2727  1629.0122  0.170924 -477.453884 -477.444168 -477.443224 -477.489338  35.097 -1844.514387 -1856.191702 -1867.453606 -1710.001558
121893  gdb_121894                 COCCC(C)C(C)=O       3.67576    0.640430    0.603540   3.4190   83.86 -0.2398 -0.0098  0.2300  1955.4014  0.201687 -425.441254 -425.429529 -425.428585 -425.479955  39.978 -2121.526353 -2134.609915 -2147.650808 -1969.558733
121894  gdb_121895                 COCCC(C)C(N)=O       3.39448    0.662790    0.618880   3.7583   80.34 -0.2420  0.0352  0.2772  1883.6721  0.191577 -441.513659 -441.502069 -441.501125 -441.552225  39.591 -2018.356971 -2030.636067 -2043.083963 -1872.682011
121895  gdb_121896         COCCC([NH3+])C([O-])=O       3.83078    0.771820    0.666900   5.3401   72.38 -0.2500  0.0205  0.2705  1665.2356  0.170279 -477.446256 -477.436118 -477.435174 -477.482263  35.885 -1839.727749 -1851.140255 -1862.402159 -1705.561932
121896  gdb_121897                 COCCC(O)C(C)=O       3.66426    0.679030    0.601380   2.3110   77.23 -0.2534 -0.0275  0.2259  1870.1230  0.178599 -461.372887 -461.361797 -461.360853 -461.410372  38.129 -1942.292212 -1953.996510 -1965.851410 -1802.676480
121897  gdb_121898                 COCCC(O)C(N)=O       3.84132    0.674630    0.605890   3.4774   73.39 -0.2521  0.0179  0.2699  1837.0098  0.168348 -477.444825 -477.433888 -477.432944 -477.482124  37.803 -1838.829783 -1849.740910 -1861.002814 -1705.474708
121898  gdb_121899                 CC(=O)N(C)CCOC       2.48314    0.944280    0.891720   4.0773   80.83 -0.2298  0.0392  0.2690  1498.6132  0.191583 -441.501593 -441.490431 -441.489487 -441.539179  38.417 -2010.785447 -2023.333117 -2035.781013 -1864.495529
121899  gdb_121900                 CN(CCOC)C(=O)N       2.25988    1.242970    0.976490   3.2876   76.23 -0.2280  0.0632  0.2912  1312.7299  0.181563 -457.565322 -457.554578 -457.553634 -457.601916  37.876 -1902.171797 -1914.092585 -1925.947485 -1761.636764
121900  gdb_121901                 NC(=O)C(O)CCCO       3.80197    0.640900    0.582580   4.5723   72.67 -0.2600  0.0176  0.2776  1874.9565  0.168806 -477.451602 -477.440700 -477.439756 -477.488692  38.260 -1843.082412 -1854.015501 -1865.277405 -1709.596187
121901  gdb_121902         [NH3+]C(CCCO)C([O-])=O       3.91114    0.634580    0.563330   4.4338   71.82 -0.2507  0.0175  0.2681  1898.4057  0.170116 -477.451040 -477.440623 -477.439679 -477.487708  36.689 -1842.729752 -1853.967183 -1865.229087 -1708.978718
121902  gdb_121903         [NH3+]CCCC(O)C([O-])=O       2.04929    1.285960    1.230780   4.1333   70.32 -0.2465  0.0189  0.2654  1183.0532  0.172119 -477.457662 -477.448217 -477.447273 -477.492283  34.982 -1846.885116 -1858.732486 -1869.994390 -1711.849572
121903  gdb_121904                  CC(C)C(C)CCCO       3.29111    0.612970    0.543180   1.3610   93.24 -0.2615  0.0810  0.3425  2135.6895  0.249516 -390.698910 -390.686667 -390.685723 -390.737764  43.969 -2419.198425 -2435.511776 -2450.924652 -2240.840914
121904  gdb_121905                  CC(C)C(C)OCCO       2.57194    0.894470    0.700030   2.2290   86.53 -0.2551  0.0717  0.3268  1701.9328  0.225887 -426.626859 -426.615161 -426.614217 -426.664744  42.093 -2237.652541 -2252.530152 -2266.757036 -2071.801912
121905  gdb_121906                  CC(C)C(O)CCCO       3.53917    0.616950    0.548030   2.7229   86.25 -0.2596  0.0717  0.3313  2081.1987  0.225975 -426.628993 -426.617056 -426.616112 -426.666868  42.779 -2238.991645 -2253.719281 -2267.946165 -2073.134741
121906  gdb_121907                  CC(O)C(C)CCCO       3.34019    0.619600    0.548860   0.1998   86.10 -0.2605  0.0742  0.3347  2070.7173  0.226133 -426.628002 -426.616112 -426.615168 -426.665803  42.730 -2238.369784 -2253.126913 -2267.353797 -2072.466444
121907  gdb_121908                  CC(O)C(C)OCCO       2.23618    0.975390    0.792350   1.7443   79.01 -0.2626  0.0604  0.3230  1556.1629  0.202607 -462.555729 -462.544373 -462.543429 -462.593370  40.686 -2056.684593 -2069.999079 -2083.039971 -1903.795790
121908  gdb_121909                  CC(O)C(O)CCCO       3.59742    0.617750    0.550980   1.3161   79.02 -0.2498  0.0690  0.3188  2026.1356  0.202304 -462.556057 -462.544325 -462.543381 -462.593635  41.691 -2056.890416 -2069.968958 -2083.009850 -1903.962080
121909  gdb_121910                  CCCCC(C)C(C)C       3.22492    0.617160    0.546920   0.0610  100.54 -0.2916  0.0839  0.3755  2211.6773  0.272935 -354.778797 -354.766376 -354.765431 -354.817441  45.242 -2605.661469 -2623.640857 -2640.239097 -2414.057243
121910  gdb_121911                  CCCCC(C)C(C)O       3.35112    0.619590    0.546350   1.3906   93.51 -0.2609  0.0757  0.3366  2144.3373  0.249550 -390.706809 -390.694690 -390.693746 -390.744679  44.036 -2424.155118 -2440.546281 -2455.959157 -2245.180139
121911  gdb_121912                  CCCCC(O)C(C)C       3.74381    0.593740    0.568920   1.4323   93.28 -0.2591  0.0685  0.3276  2156.9920  0.249398 -390.709261 -390.697080 -390.696136 -390.747140  44.095 -2425.693770 -2442.046027 -2457.458903 -2246.724438
121912  gdb_121913                  CCCCC(O)C(C)O       4.04842    0.597290    0.577750   2.3065   86.47 -0.2558  0.0626  0.3184  2086.3570  0.226184 -426.639112 -426.627358 -426.626414 -426.676604  42.491 -2245.341409 -2260.183879 -2274.410763 -2079.244169
121913  gdb_121914                  CCCOC(C)C(C)C       3.15258    0.702570    0.607270   0.8389   93.96 -0.2453  0.0847  0.3300  2000.5872  0.248855 -390.704321 -390.692132 -390.691188 -390.742583  43.772 -2422.593876 -2438.941113 -2454.353989 -2243.864880
121914  gdb_121915                  CCCOC(C)C(C)O       3.24315    0.701150    0.605990   0.6417   86.84 -0.2475  0.0772  0.3247  1943.1990  0.225124 -426.630746 -426.618676 -426.617732 -426.669142  42.713 -2240.091668 -2254.735846 -2268.962730 -2074.561697
121915  gdb_121916                  CCOCC(C)C(C)C       3.40124    0.673470    0.591150   0.9123   94.28 -0.2482  0.0844  0.3326  2034.4607  0.249130 -390.699494 -390.687336 -390.686391 -390.737779  43.542 -2419.564890 -2435.931580 -2451.343828 -2240.850327
121916  gdb_121917                  CCOCC(C)C(C)O       3.80530    0.644580    0.614070   0.5574   86.80 -0.2466  0.0718  0.3184  1974.5011  0.225499 -426.628036 -426.616077 -426.615132 -426.666034  42.432 -2238.391119 -2253.104950 -2267.331207 -2072.611399
121917  gdb_121918                  CCOCC(O)C(C)C       2.61700    0.766500    0.696800   1.8541   86.40 -0.2552  0.0681  0.3234  1813.9274  0.225592 -426.626767 -426.614861 -426.613917 -426.664805  42.361 -2237.594810 -2252.341899 -2266.568783 -2071.840190
121918  gdb_121919                  CCOCC(O)C(C)O       4.19167    0.663940    0.640750   2.3322   79.88 -0.2559  0.0765  0.3324  1878.1719  0.203086 -462.560600 -462.549423 -462.548479 -462.597524  40.198 -2059.741189 -2073.167999 -2086.208891 -1906.402462
121919  gdb_121920                  COCCC(C)C(C)C       3.29786    0.644140    0.566990   0.9431   94.03 -0.2493  0.0820  0.3314  2091.6079  0.249177 -390.691723 -390.679514 -390.678570 -390.730649  43.440 -2414.688517 -2431.023204 -2446.436080 -2236.376188
121920  gdb_121921                  COCCC(C)C(C)O       3.74408    0.611340    0.586400   2.3860   86.68 -0.2487  0.0679  0.3167  2040.6013  0.225679 -426.619962 -426.608013 -426.607069 -426.657851  42.302 -2233.324611 -2248.044717 -2262.271601 -2067.476493
121921  gdb_121922                  COCCC(O)C(C)C       3.84747    0.617200    0.590830   0.4371   86.72 -0.2487  0.0665  0.3152  2037.7553  0.225659 -426.622268 -426.610330 -426.609386 -426.660032  42.299 -2234.771647 -2249.498656 -2263.725540 -2068.845090
121922  gdb_121923                  COCCC(O)C(C)O       4.17181    0.620230    0.600130   1.9267   79.86 -0.2439  0.0604  0.3044  1969.0334  0.202444 -462.551963 -462.540443 -462.539499 -462.589330  40.697 -2054.321394 -2067.532968 -2080.573860 -1901.260654
121923  gdb_121924                  CC(CCCO)C1CC1       3.66761    0.610730    0.551720   1.3662   89.94 -0.2614  0.0812  0.3426  2067.5665  0.227346 -389.479415 -389.468270 -389.467326 -389.516674  40.317 -2281.805957 -2297.031207 -2311.258092 -2115.818531
121924  gdb_121925                  CC(CCCO)C1CO1       3.60048    0.624300    0.559820   1.1234   82.87 -0.2623  0.0797  0.3420  1995.1987  0.203452 -425.402468 -425.391534 -425.390590 -425.439708  38.580 -2097.187789 -2110.767711 -2123.808603 -1944.303379
121925  gdb_121926                  CC(CCCO)N1CC1       3.08271    0.699980    0.621510   1.9794   86.92 -0.2236  0.0840  0.3077  1882.0024  0.215690 -405.511017 -405.500110 -405.499166 -405.548228  39.294 -2153.032325 -2167.517742 -2181.151631 -1993.392153
121926  gdb_121927                  CC(OCCO)C1CC1       2.57827    0.916610    0.714980   2.3037   83.15 -0.2556  0.0809  0.3365  1639.8331  0.203919 -425.404046 -425.393510 -425.392566 -425.440848  38.216 -2098.177998 -2112.007669 -2125.048561 -1945.018739
121927  gdb_121928                  CC(OCCO)C1CN1       2.28606    1.072950    0.804210   2.4984   78.99 -0.2425  0.0584  0.3009  1485.4808  0.192969 -441.443850 -441.433446 -441.432502 -441.480684  37.225 -1974.551195 -1987.574517 -2000.022413 -1827.789390
121928  gdb_121929                  CC(OCCO)C1CO1       2.55620    0.980930    0.777730   1.9242   75.75 -0.2602  0.0709  0.3310  1508.8264  0.180065 -461.323272 -461.313004 -461.312060 -461.359798  36.426 -1911.158353 -1923.378463 -1935.233363 -1770.940840
121929  gdb_121930                  CCCCC(C)C1CC1       3.59469    0.614410    0.554860   0.0781   97.25 -0.2697  0.0909  0.3606  2144.3072  0.250717 -353.559320 -353.547952 -353.547008 -353.596815  41.603 -2468.280296 -2485.143345 -2500.556222 -2289.326024
121930  gdb_121931                  CCCCC(C)C1CO1       4.48662    0.595790    0.561610   1.6445   90.10 -0.2608  0.0867  0.3475  2086.1279  0.227285 -389.480237 -389.469241 -389.468297 -389.517317  39.629 -2282.321769 -2297.640519 -2311.867403 -2116.222019
121931  gdb_121932                  CCCCC(C)N1CC1       2.74352    0.777630    0.633940   0.9445   94.01 -0.2290  0.0894  0.3184  1885.7365  0.239187 -369.594731 -369.583707 -369.582763 -369.631373  40.482 -2341.896846 -2358.086578 -2372.906458 -2168.784683
121932  gdb_121933                  CCCCC(O)C1CC1       4.07677    0.604310    0.555440   1.4804   90.26 -0.2577  0.0770  0.3347  2109.8254  0.227122 -389.485783 -389.474607 -389.473663 -389.523109  40.449 -2285.801934 -2301.007732 -2315.234616 -2119.856551
121933  gdb_121934                  CCCCC(O)C1CN1       4.31326    0.596600    0.552480   1.7192   86.66 -0.2449  0.0718  0.3167  2088.0830  0.216158 -405.525711 -405.514745 -405.513801 -405.562888  39.335 -2162.252942 -2176.701337 -2190.335225 -2002.591435
121934  gdb_121935                  CCCCC(O)C1CO1       5.11670    0.596360    0.572860   1.4847   83.07 -0.2629  0.0853  0.3482  2025.0890  0.204105 -425.411279 -425.400799 -425.399855 -425.447669  37.930 -2102.716771 -2116.581582 -2129.622474 -1949.298978
121935  gdb_121936                  CCCOC(C)C1CC1       2.81354    0.800270    0.680660   1.0239   90.32 -0.2465  0.0875  0.3340  1801.1809  0.226980 -389.480825 -389.469769 -389.468824 -389.518205  39.899 -2282.690744 -2297.971843 -2312.198100 -2116.779247
121936  gdb_121937                  CCCOC(C)C1CN1       2.86470    0.804670    0.683400   2.5289   86.56 -0.2350  0.0819  0.3169  1768.1900  0.216019 -405.522581 -405.511680 -405.510736 -405.559733  38.856 -2160.288839 -2174.778022 -2188.411910 -2000.611644
121937  gdb_121938                  CCCOC(C)C1CO1       3.74066    0.670970    0.600520   1.6829   83.37 -0.2523  0.0872  0.3395  1929.4716  0.202789 -425.401672 -425.390752 -425.389807 -425.439147  38.324 -2096.688292 -2110.276999 -2123.317264 -1943.951346
121938  gdb_121939                  CCOCC(C)C1CC1       3.87521    0.663710    0.601480   0.9103   90.91 -0.2483  0.0922  0.3406  1972.2803  0.226862 -389.479479 -389.468389 -389.467445 -389.516637  39.901 -2281.846117 -2297.105881 -2311.332765 -2115.795313
121939  gdb_121940                  CCOCC(C)C1CO1       4.76102    0.649910    0.612720   1.1296   83.62 -0.2527  0.0891  0.3417  1903.2769  0.203307 -425.400540 -425.389819 -425.388875 -425.437333  37.957 -2095.977951 -2109.691533 -2122.732425 -1942.813045
121940  gdb_121941                  CCOCC(C)N1CC1       2.48662    0.960410    0.836410   1.7217   87.19 -0.2279  0.0857  0.3136  1551.7300  0.215399 -405.512331 -405.501602 -405.500658 -405.548910  38.737 -2153.856872 -2168.453986 -2182.087874 -1993.820114
121941  gdb_121942                  CCOCC(O)C1CC1       2.51702    0.883930    0.687410   1.7340   83.16 -0.2518  0.0740  0.3258  1706.9235  0.203182 -425.402249 -425.391253 -425.390309 -425.439646  38.835 -2097.050364 -2110.591381 -2123.632273 -1944.264473
121942  gdb_121943                  CCOCC(O)C1CN1       5.16668    0.662520    0.634650   2.7613   80.14 -0.2372  0.0759  0.3131  1843.2018  0.193238 -441.448678 -441.438360 -441.437416 -441.484944  36.941 -1977.580808 -1990.658096 -2003.105992 -1830.462578
121943  gdb_121944                  CCOCC(O)C1CO1       3.33441    0.764970    0.677140   1.2754   76.20 -0.2581  0.0815  0.3396  1725.1709  0.180262 -461.329366 -461.319144 -461.318200 -461.365699  36.254 -1914.982393 -1927.231369 -1939.086269 -1774.643770
121944  gdb_121945                  COCCC(C)C1CC1       3.68597    0.640860    0.575000   0.9448   90.74 -0.2493  0.0888  0.3382  2026.7587  0.227019 -389.472010 -389.460907 -389.459962 -389.509222  39.793 -2277.159252 -2292.410859 -2306.637115 -2111.142334
121945  gdb_121946                  COCCC(C)C1CO1       3.98690    0.626340    0.567940   1.5601   83.42 -0.2545  0.0851  0.3396  1990.4476  0.203184 -425.394779 -425.383914 -425.382969 -425.431932  38.020 -2092.362872 -2105.986092 -2119.026357 -1939.423869
121946  gdb_121947                  COCCC(C)N1CC1       2.84767    0.809480    0.657440   1.6846   87.46 -0.2329  0.0862  0.3190  1778.4597  0.215396 -405.507536 -405.496752 -405.495808 -405.544040  38.707 -2150.847966 -2165.410567 -2179.044455 -1990.764145
121947  gdb_121948                  COCCC(O)C1CC1       4.19967    0.629200    0.574960   0.5645   83.67 -0.2473  0.0750  0.3223  1993.1478  0.203414 -425.398647 -425.387720 -425.386776 -425.435775  38.656 -2094.790077 -2108.374392 -2121.415284 -1941.835386
121948  gdb_121949                  COCCC(O)C1CN1       4.45147    0.620840    0.571800   1.3364   80.10 -0.2474  0.0697  0.3172  1971.2628  0.192433 -441.438383 -441.427664 -441.426720 -441.475383  37.543 -1971.120603 -1983.946260 -1996.394156 -1824.462965
121949  gdb_121950                  COCCC(O)C1CO1       5.31246    0.619880    0.594580   1.4726   76.45 -0.2500  0.0831  0.3331  1908.2990  0.180331 -461.323909 -461.313659 -461.312715 -461.360172  36.155 -1911.558076 -1923.789482 -1935.644382 -1771.175528
121950  gdb_121951                  OCCCC(O)C1CC1       4.16554    0.600420    0.552110   2.7774   83.00 -0.2586  0.0753  0.3339  2033.8422  0.203706 -425.405576 -425.394611 -425.393666 -425.442727  39.175 -2099.138087 -2112.698556 -2125.738821 -1946.197828
121951  gdb_121952                  OCCCC(O)C1CN1       4.41176    0.592670    0.549090   2.7185   79.41 -0.2463  0.0703  0.3165  2011.9641  0.192727 -441.445442 -441.434684 -441.433740 -441.482459  38.062 -1975.550189 -1988.351373 -2000.799269 -1828.903218
121952  gdb_121953                  OCCCC(O)C1CO1       5.25975    0.592470    0.569180   2.2117   75.78 -0.2620  0.0793  0.3412  1948.7200  0.180639 -461.331056 -461.320770 -461.319826 -461.367357  36.667 -1916.042883 -1928.251698 -1940.106598 -1775.684180
121953  gdb_121954                   CC(CC#C)OCCO       2.17444    0.932140    0.731610   2.1059   81.04 -0.2588  0.0514  0.3102  1609.2024  0.178894 -424.183375 -424.172429 -424.171484 -424.220889  38.919 -1960.047579 -1971.842866 -1983.697139 -1820.706068
121954  gdb_121955                   CC(CC#N)OCCO       2.17652    0.939760    0.736010   4.0419   76.25 -0.2684  0.0311  0.2995  1575.8054  0.168675 -440.292041 -440.281460 -440.280515 -440.329296  36.854 -1879.632301 -1890.767448 -1902.028725 -1746.505639
121955  gdb_121956                   CC(CCCO)CC#C       5.43042    0.522000    0.499350   1.6951   88.99 -0.2590  0.0547  0.3137  2197.7506  0.202489 -388.259999 -388.248536 -388.247592 -388.297472  40.843 -2144.463062 -2157.711659 -2170.752551 -1991.980885
121956  gdb_121957                   CC(CCCO)CC#N       5.48973    0.521240    0.498210   4.8642   83.79 -0.2718  0.0346  0.3064  2162.7936  0.192327 -404.369063 -404.357975 -404.357031 -404.406390  38.702 -2064.297532 -2076.892265 -2089.340161 -1918.101113
121957  gdb_121958                   CCCCC(C)CC#C       5.27101    0.525170    0.502530   0.7810   96.35 -0.2578  0.0558  0.3136  2275.6824  0.225882 -352.340042 -352.328362 -352.327417 -352.377700  42.133 -2331.023998 -2345.914159 -2360.140415 -2165.542972
121958  gdb_121959                   CCCCC(C)CC#N       5.32491    0.524410    0.501420   4.1920   91.13 -0.3100  0.0358  0.3458  2240.7638  0.215743 -368.449276 -368.437974 -368.437029 -368.486774  39.986 -2250.965144 -2265.203324 -2278.836584 -2091.761091
121959  gdb_121960                   CCCCC(O)CC#C       5.91773    0.530130    0.507740   1.7250   89.34 -0.2542  0.0493  0.3036  2219.4789  0.202230 -388.265107 -388.253651 -388.252707 -388.302558  40.959 -2147.668378 -2160.921368 -2173.962260 -1995.172396
121960  gdb_121961                   CCCCC(O)CC#N       5.99291    0.528880    0.506430   5.0523   84.27 -0.2845  0.0300  0.3144  2186.0697  0.192081 -404.373708 -404.362649 -404.361705 -404.410960  38.805 -2067.212311 -2079.825242 -2092.273138 -1920.968829
121961  gdb_121962                   CCCCN(C)CC#N       5.25890    0.550080    0.530890   4.2876   88.44 -0.2347  0.0237  0.2584  2135.7059  0.204269 -384.474896 -384.463836 -384.462892 -384.512045  38.849 -2118.437754 -2131.938610 -2144.979502 -1965.392073
121962  gdb_121963                   CCCOC(C)CC#C       2.15796    0.846420    0.641620   1.3306   88.60 -0.2486  0.0580  0.3066  1827.0124  0.201732 -388.260528 -388.249034 -388.248089 -388.298489  40.676 -2144.795014 -2158.024159 -2171.064423 -1992.619061
121963  gdb_121964                   CCCOC(C)CC#N       2.16852    0.855310    0.646580   4.3169   83.82 -0.2651  0.0378  0.3029  1788.9664  0.191546 -404.369937 -404.358825 -404.357881 -404.407637  38.560 -2064.845975 -2077.425648 -2089.873544 -1918.883616
121964  gdb_121965                   CCOCC(C)CC#C       5.43316    0.572270    0.545950   1.3651   89.81 -0.2532  0.0551  0.3083  2084.3654  0.201993 -388.259404 -388.247992 -388.247048 -388.296808  40.429 -2144.089694 -2157.370294 -2170.411186 -1991.564219
121965  gdb_121966                   CCOCC(C)CC#N       5.49155    0.571710    0.545010   4.7059   84.67 -0.2651  0.0349  0.3000  2049.5189  0.191821 -404.368236 -404.357198 -404.356254 -404.405488  38.294 -2063.778582 -2076.404691 -2088.852587 -1917.535100
121966  gdb_121967                   CCOCC(O)CC#C       2.68257    0.791340    0.723580   1.4966   81.58 -0.2457  0.0511  0.2968  1672.7822  0.178416 -424.178821 -424.167688 -424.166743 -424.216407  39.367 -1957.189903 -1968.867846 -1980.722118 -1817.893573
121967  gdb_121968                   CCOCC(O)CC#N       6.09744    0.582110    0.554540   6.1658   77.88 -0.2787  0.0370  0.3157  1984.2319  0.168544 -440.294001 -440.283350 -440.282406 -440.330970  36.784 -1880.862219 -1891.953440 -1903.215344 -1747.556089
121968  gdb_121969                   CN(CCCO)CC#N       5.45365    0.547050    0.527100   5.0097   81.11 -0.2366  0.0223  0.2589  2059.3273  0.180820 -420.394195 -420.383339 -420.382395 -420.431211  37.573 -1931.463917 -1943.315052 -1955.169952 -1791.449716
121969  gdb_121970                   COCCC(C)CC#C       5.53032    0.543410    0.518620   1.0804   89.67 -0.2532  0.0525  0.3056  2156.2702  0.202158 -388.252640 -388.241208 -388.240264 -388.290117  40.330 -2139.845223 -2153.113273 -2166.154165 -1987.365556
121970  gdb_121971                   COCCC(C)CC#N       5.58742    0.542670    0.517490   3.8760   84.45 -0.2616  0.0324  0.2940  2121.6355  0.192002 -404.361589 -404.350533 -404.349588 -404.398909  38.194 -2059.607530 -2072.222343 -2084.669612 -1913.406718
121971  gdb_121972                   COCCC(O)CC#C       6.27555    0.547800    0.523840   0.8422   82.59 -0.2518  0.0462  0.2980  2101.7106  0.178458 -424.177870 -424.166640 -424.165696 -424.215218  39.183 -1956.593142 -1968.210216 -1980.065116 -1817.147465
121972  gdb_121973                   COCCC(O)CC#N       6.35457    0.546470    0.522480   4.4231   77.54 -0.2619  0.0267  0.2886  2068.6956  0.168299 -440.286154 -440.275324 -440.274380 -440.323277  37.036 -1875.938156 -1886.917053 -1898.178957 -1742.728662
121973  gdb_121974                   CN(CCOC)CC#N       2.33327    0.934470    0.708000   4.8181   81.64 -0.2325  0.0328  0.2654  1625.6054  0.180654 -420.390071 -420.379407 -420.378463 -420.426752  37.033 -1928.876070 -1940.847686 -1952.702586 -1788.651654
121974  gdb_121975                   OCCCC(O)CC#C       6.12201    0.526570    0.504390   2.9823   82.03 -0.2558  0.0480  0.3038  2143.1441  0.178747 -424.184793 -424.173527 -424.172583 -424.222159  39.701 -1960.937387 -1972.531871 -1984.386771 -1821.503005
121975  gdb_121976                   OCCCC(O)CC#N       6.20153    0.525330    0.503040   5.9983   76.98 -0.2727  0.0285  0.3012  2109.7455  0.168581 -440.293194 -440.282323 -440.281379 -440.330359  37.551 -1880.355819 -1891.308988 -1902.570892 -1747.172681
121976  gdb_121977                   CC(CC=O)OCCO       2.45152    0.786660    0.662320   2.1946   76.81 -0.2473 -0.0236  0.2237  1728.3669  0.178817 -461.361419 -461.350457 -461.349513 -461.399556  37.774 -1935.095939 -1946.880558 -1958.735458 -1795.889342
121977  gdb_121978                   CC(CCCO)CC=O       5.64270    0.495540    0.473750   3.2540   83.94 -0.2480 -0.0200  0.2281  2273.7099  0.202299 -425.437105 -425.425577 -425.424632 -425.475516  39.652 -2118.922818 -2132.130000 -2145.170264 -1966.773221
121978  gdb_121979                   CC(CCCO)NC=O       2.37597    0.740610    0.608310   4.7388   80.65 -0.2475  0.0343  0.2818  1859.8999  0.192165 -441.512686 -441.501449 -441.500505 -441.551264  38.855 -2017.746404 -2030.247011 -2042.694907 -1872.078975
121979  gdb_121980                   CC(CCCO)OC=O       2.24274    0.740400    0.579400   3.1539   77.09 -0.2687  0.0068  0.2756  1892.0444  0.179503 -461.388039 -461.377051 -461.376106 -461.425898  37.708 -1951.800229 -1963.568532 -1975.422805 -1812.419184
121980  gdb_121981                   CCCCC(C)CC=O       5.47258    0.499290    0.477360   2.8739   91.27 -0.2469 -0.0190  0.2279  2352.2682  0.225722 -389.517146 -389.505407 -389.504463 -389.555740  40.924 -2305.482499 -2320.335009 -2334.561893 -2140.332798
121981  gdb_121982                   CCCCC(C)NC=O       2.25228    0.765930    0.618960   3.6072   87.74 -0.2477  0.0347  0.2824  1908.5904  0.215597 -405.593094 -405.581646 -405.580702 -405.631779  40.133 -2204.536381 -2218.682316 -2232.316204 -2045.821157
121982  gdb_121983                   CCCCC(C)OC=O       2.19989    0.752250    0.585540   4.0465   84.47 -0.2740  0.0109  0.2848  1953.7895  0.202734 -425.467840 -425.456571 -425.455627 -425.505928  39.055 -2138.209307 -2151.579014 -2164.619906 -1985.857025
121983  gdb_121984                   CCCCC(O)CC=O       5.30616    0.504340    0.482350   3.3599   84.25 -0.2425 -0.0198  0.2227  2306.3749  0.202278 -425.443466 -425.432051 -425.431107 -425.481531  39.707 -2122.914403 -2136.192493 -2149.233385 -1970.547687
121984  gdb_121985                   CCCOC(C)CC=O       2.44491    0.719570    0.583940   3.2844   84.42 -0.2400 -0.0169  0.2232  1959.3306  0.201712 -425.439164 -425.427669 -425.426725 -425.477610  39.495 -2120.214859 -2133.442749 -2146.483641 -1968.087225
121985  gdb_121986                   CCOCC(C)CC=O       5.68401    0.541060    0.516550   3.1292   84.92 -0.2499 -0.0205  0.2294  2159.7385  0.201721 -425.437129 -425.425639 -425.424695 -425.475465  39.278 -2118.937878 -2132.168905 -2145.209798 -1966.741218
121986  gdb_121987                   CCOCC(C)NC=O       3.33982    0.711390    0.658510   4.2515   81.67 -0.2446  0.0373  0.2819  1797.8051  0.192071 -441.513864 -441.502819 -441.501874 -441.551787  38.173 -2018.485610 -2031.106698 -2043.553967 -1872.407162
121987  gdb_121988                   CCOCC(C)OC=O       4.24535    0.598500    0.550650   3.9597   78.61 -0.2680  0.0087  0.2767  2019.9986  0.178729 -461.384898 -461.373798 -461.372854 -461.423454  37.408 -1949.829223 -1961.527246 -1973.382146 -1810.885552
121988  gdb_121989                   CCOCC(O)CC=O       3.14946    0.661640    0.570540   3.6444   77.57 -0.2484 -0.0173  0.2310  1945.8681  0.178375 -461.362233 -461.351093 -461.350149 -461.400096  38.015 -1935.606731 -1947.279654 -1959.134554 -1796.228197
121989  gdb_121990                   CN(CCCO)CC=O       5.52573    0.515760    0.495130   3.3059   81.08 -0.2266 -0.0248  0.2018  2184.0495  0.190708 -441.466456 -441.455164 -441.454220 -441.504424  38.628 -1988.736663 -2001.202757 -2013.650653 -1842.686454
121990  gdb_121991                   COCCC(C)CC=O       5.71282    0.515980    0.492170   2.9347   84.61 -0.2493 -0.0213  0.2280  2230.3256  0.201988 -425.429548 -425.418072 -425.417128 -425.467894  39.126 -2114.180732 -2127.420545 -2140.461437 -1961.990347
121991  gdb_121992                   COCCC(C)NC=O       2.14449    0.889960    0.679350   2.7851   80.83 -0.2486  0.0304  0.2790  1715.0012  0.191957 -441.505763 -441.494596 -441.493652 -441.543627  38.350 -2013.402160 -2025.946692 -2038.394588 -1867.286689
121992  gdb_121993                   COCCC(C)OC=O       2.36952    0.760100    0.598280   3.4208   77.92 -0.2588  0.0068  0.2656  1863.4699  0.178988 -461.379832 -461.368802 -461.367858 -461.417657  37.284 -1946.650262 -1958.392211 -1970.247111 -1807.247883
121993  gdb_121994                   COCCC(O)CC=O       5.54855    0.520890    0.496360   3.0665   77.54 -0.2450 -0.0222  0.2228  2187.5391  0.178506 -461.355956 -461.344767 -461.343823 -461.393949  37.929 -1931.667857 -1943.310032 -1955.164932 -1792.370899
121994  gdb_121995                   CN(CCOC)CC=O       2.50694    0.720690    0.587410   3.4093   81.43 -0.2285 -0.0259  0.2026  1913.8013  0.190349 -441.458629 -441.447331 -441.446387 -441.496931  38.176 -1983.825150 -1996.287479 -2008.735375 -1837.984529
121995  gdb_121996                   OCCCC(O)CC=O       5.47650    0.500450    0.478530   4.0676   76.96 -0.2439 -0.0209  0.2230  2229.2223  0.178789 -461.363128 -461.351904 -461.350960 -461.401118  38.452 -1936.168352 -1947.788564 -1959.643464 -1796.869511
121996  gdb_121997                    CC(CCO)CCCO       4.67328    0.475760    0.447370   0.2053   86.63 -0.2617  0.0799  0.3417  2444.6519  0.226540 -426.621355 -426.609296 -426.608352 -426.659923  42.109 -2234.198731 -2248.849811 -2263.076696 -2068.776691
121997  gdb_121998                    CC(CCO)OCCO       2.26609    0.755890    0.635320   1.2519   79.25 -0.2555  0.0748  0.3303  1837.6936  0.203120 -462.548271 -462.536849 -462.535905 -462.586447  40.136 -2052.004631 -2065.277701 -2078.318593 -1899.451545
121998  gdb_121999                    CCCC(C)CCCO       4.58082    0.478590    0.450210   1.2819   93.96 -0.2614  0.0813  0.3427  2522.7792  0.249968 -390.701421 -390.689159 -390.688215 -390.740110  43.366 -2420.774100 -2437.075529 -2452.488405 -2242.313050
121999  gdb_122000                    CCCC(C)CCOC       4.58326    0.498650    0.467210   1.0295   94.72 -0.2492  0.0838  0.3331  2477.6987  0.249598 -390.694096 -390.681846 -390.680902 -390.732882  42.869 -2416.177596 -2432.486555 -2447.899431 -2237.777415
122000  gdb_122001                    CCCC(C)COCC       4.90733    0.516230    0.487830   0.8249   94.87 -0.2485  0.0871  0.3356  2410.5752  0.249395 -390.701804 -390.689605 -390.688661 -390.740331  42.974 -2421.014436 -2437.355398 -2452.768274 -2242.451730
122001  gdb_122002                    CCCC(C)OCCO       1.84922    0.916220    0.646340   2.2172   86.91 -0.2580  0.0743  0.3322  1832.8811  0.226203 -426.628121 -426.616376 -426.615432 -426.666678  41.518 -2238.444457 -2253.292575 -2267.519459 -2073.015515
122002  gdb_122003                    CCCC(O)CCCO       5.50432    0.477180    0.455060   2.6384   86.91 -0.2601  0.0707  0.3308  2468.9350  0.226238 -426.629986 -426.617984 -426.617040 -426.668377  42.195 -2239.614762 -2254.301610 -2268.528494 -2074.081652
122003  gdb_122004                    CCCC(O)CCOC       5.53889    0.496370    0.472080   0.3607   87.57 -0.2482  0.0705  0.3187  2424.3960  0.225973 -426.623089 -426.611140 -426.610196 -426.661397  41.666 -2235.286832 -2250.006938 -2264.233822 -2069.701640
122004  gdb_122005                    CCCC(O)COCC       2.38246    0.679150    0.552500   1.7348   87.26 -0.2546  0.0736  0.3283  2116.0195  0.225810 -426.627636 -426.615707 -426.614763 -426.666053  41.795 -2238.140115 -2252.872772 -2267.099656 -2072.623321
122005  gdb_122006                    CCCCC(C)CCC       4.46282    0.482230    0.453530   0.0435  101.29 -0.2909  0.0862  0.3771  2604.0381  0.273396 -354.781281 -354.768824 -354.767880 -354.820064  44.630 -2607.220201 -2625.176999 -2641.775867 -2415.703200
122006  gdb_122007                    CCCCC(C)CCO       4.54950    0.479530    0.450810   1.3188   93.94 -0.2609  0.0810  0.3419  2525.6262  0.249968 -390.701202 -390.688946 -390.688002 -390.739877  43.372 -2420.636675 -2436.941869 -2452.354745 -2242.166841
122007  gdb_122008                    CCCCC(C)COC       4.96784    0.494510    0.467850   0.9742   94.73 -0.2502  0.0866  0.3368  2479.3930  0.249641 -390.696382 -390.684206 -390.683261 -390.734817  42.833 -2417.612082 -2433.967476 -2449.379725 -2238.991645
122008  gdb_122009                    CCCCC(C)OCC       2.16584    0.708690    0.560310   0.9451   94.41 -0.2458  0.0877  0.3334  2134.9538  0.249104 -390.705366 -390.693105 -390.692161 -390.744403  43.198 -2423.249623 -2439.551679 -2454.964555 -2245.006946
122009  gdb_122010                    CCCCC(O)CCC       5.34943    0.480860    0.458480   1.3286   94.19 -0.2597  0.0724  0.3321  2549.1692  0.249656 -390.710210 -390.697999 -390.697054 -390.748769  43.468 -2426.289276 -2442.622708 -2458.034957 -2247.746651
122010  gdb_122011                    CCCCC(O)CCO       5.48303    0.478050    0.455550   0.2240   86.82 -0.2578  0.0707  0.3286  2470.1761  0.226290 -426.630338 -426.618345 -426.617401 -426.668734  42.187 -2239.835645 -2254.528140 -2268.755024 -2074.305673
122011  gdb_122012                    CCCCC(O)COC       2.97184    0.596880    0.517650   1.7790   87.30 -0.2566  0.0730  0.3296  2236.4748  0.225926 -426.622292 -426.610334 -426.609390 -426.660709  41.713 -2234.786707 -2249.501166 -2263.728050 -2069.269913
122012  gdb_122013                    CCCOC(C)CCC       2.32899    0.688210    0.557590   0.9027   94.43 -0.2456  0.0883  0.3339  2153.3948  0.249066 -390.705263 -390.692973 -390.692029 -390.744334  43.238 -2423.184989 -2439.468848 -2454.881724 -2244.963648
122013  gdb_122014                    CCCOC(C)CCO       2.35406    0.681820    0.553670   1.7990   86.88 -0.2457  0.0819  0.3276  2088.8581  0.225771 -426.625637 -426.613573 -426.612628 -426.664643  41.966 -2236.885725 -2251.533667 -2265.759924 -2071.738534
122014  gdb_122015                    CCCOC(C)COC       4.61690    0.545260    0.508250   0.2177   88.07 -0.2476  0.0881  0.3357  2285.6585  0.225351 -426.617136 -426.605048 -426.604104 -426.656160  41.442 -2231.551271 -2246.184153 -2260.411037 -2066.415375
122015  gdb_122016                    CCOC(C)CCCO       2.19059    0.705950    0.558790   1.2834   87.23 -0.2466  0.0822  0.3288  2062.0264  0.225698 -426.625306 -426.613259 -426.612315 -426.664192  41.922 -2236.678019 -2251.336630 -2265.563514 -2071.455527
122016  gdb_122017                    CCOC(C)CCOC       2.27233    0.729600    0.576310   1.5497   87.81 -0.2434  0.0850  0.3284  2028.4888  0.225384 -426.618085 -426.606073 -426.605129 -426.656945  41.405 -2232.146777 -2246.827350 -2261.054234 -2066.907969
122017  gdb_122018                    CCOCC(C)CCO       5.02200    0.513310    0.484930   0.4776   87.55 -0.2497  0.0801  0.3297  2332.3864  0.225977 -426.621785 -426.609785 -426.608841 -426.660200  41.719 -2234.468560 -2249.156663 -2263.383547 -2068.950511
122018  gdb_122019                    CCOCC(C)COC       5.35324    0.532260    0.504700   1.8228   88.33 -0.2482  0.0853  0.3335  2287.4341  0.225455 -426.615651 -426.603636 -426.602692 -426.654180  41.246 -2230.619420 -2245.298111 -2259.524995 -2065.172907
122019  gdb_122020                    CCOCC(C)OCC       4.65951    0.559580    0.522210   0.2079   88.31 -0.2470  0.0903  0.3373  2240.3747  0.225187 -426.622621 -426.610573 -426.609629 -426.661422  41.546 -2234.993158 -2249.651140 -2263.878024 -2069.717327
122020  gdb_122021                    CCOCC(O)CCO       2.40746    0.678930    0.552130   0.7562   80.07 -0.2550  0.0715  0.3264  2045.6896  0.202412 -462.547558 -462.535836 -462.534892 -462.585869  40.519 -2051.557217 -2064.642034 -2077.682927 -1899.088845
122021  gdb_122022                    CCOCC(O)COC       2.82735    0.675110    0.566330   1.7284   80.70 -0.2529  0.0778  0.3306  2023.1249  0.202583 -462.542794 -462.531284 -462.530339 -462.580851  39.641 -2048.567764 -2061.785614 -2074.825878 -1895.940005
122022  gdb_122023                    COCC(C)CCCO       5.11491    0.490730    0.464330   2.2778   87.42 -0.2513  0.0799  0.3312  2398.7031  0.226193 -426.616404 -426.604421 -426.603477 -426.654741  41.574 -2231.091934 -2245.790705 -2260.017589 -2065.524940
122023  gdb_122024                    COCC(C)OCCO       3.20505    0.669140    0.575830   1.7902   80.53 -0.2581  0.0815  0.3396  1969.6013  0.202611 -462.540220 -462.528758 -462.527814 -462.578371  39.642 -2046.952556 -2060.200526 -2073.241418 -1894.383783
122024  gdb_122025                    COCC(O)CCCO       3.01600    0.593310    0.514660   2.9843   80.04 -0.2580  0.0716  0.3296  2158.5583  0.202495 -462.542122 -462.530371 -462.529427 -462.580388  40.447 -2048.146078 -2061.212698 -2074.253590 -1895.649468
122025  gdb_122026                    COCCC(C)CCO       4.67411    0.495780    0.464360   2.3309   87.38 -0.2501  0.0788  0.3289  2400.0584  0.226125 -426.613899 -426.601830 -426.600886 -426.652678  41.623 -2229.520024 -2244.164829 -2258.391713 -2064.230389
122026  gdb_122027                    COCCC(C)COC       5.14334    0.511380    0.482280   0.0712   88.17 -0.2502  0.0854  0.3356  2354.3789  0.225889 -426.609179 -426.597242 -426.596298 -426.647485  41.050 -2226.558182 -2241.285818 -2255.512702 -2060.971734
122027  gdb_122028                    COCCC(O)CCO       5.67952    0.493420    0.469010   1.0156   80.20 -0.2494  0.0685  0.3178  2346.1707  0.202588 -462.543091 -462.531358 -462.530414 -462.581247  40.387 -2048.754134 -2061.832049 -2074.872941 -1896.188498
122028  gdb_122029                    COCCC(O)COC       4.39374    0.640110    0.581830   1.9608   80.79 -0.2490  0.0783  0.3273  1974.2643  0.203044 -462.540458 -462.529180 -462.528236 -462.577907  39.233 -2047.101903 -2060.465335 -2073.506227 -1894.092618
122029  gdb_122030                    OCCCC(O)CCO       5.64442    0.474260    0.452040   1.3610   79.56 -0.2589  0.0692  0.3280  2390.2621  0.202867 -462.550125 -462.538341 -462.537396 -462.588356  40.914 -2053.168032 -2066.213945 -2079.254209 -1900.649460
122030  gdb_122031                  CCCNC(=NC)C=O       3.81168    0.685450    0.590100   3.1351   86.32 -0.2251 -0.0643  0.1608  1911.2081  0.179347 -420.415224 -420.404012 -420.403068 -420.452871  38.357 -1944.659804 -1956.287545 -1968.142445 -1805.041561
122031  gdb_122032                  CN=C(C=O)NCCO       3.39809    0.781760    0.653140   4.0739   79.18 -0.2231 -0.0620  0.1611  1692.0534  0.156460 -456.338018 -456.327349 -456.326405 -456.374879  36.588 -1759.879111 -1770.069857 -1780.738765 -1632.882584
122032  gdb_122033                  CCCCC(C=O)C#C       2.63178    0.754470    0.610400   2.3474   86.72 -0.2514 -0.0311  0.2202  1848.5294  0.178554 -387.073322 -387.062270 -387.061326 -387.111002  38.437 -2027.664184 -2039.393582 -2051.248482 -1888.682863
122033  gdb_122034                  CCCCC(C=O)C#N       2.44238    0.764690    0.608390   2.9151   81.54 -0.2761 -0.0511  0.2250  1831.4938  0.168402 -403.179721 -403.169054 -403.168110 -403.217121  36.327 -1945.826343 -1956.908152 -1968.170056 -1813.046693
122034  gdb_122035                  CCCNC(C=O)C#N       2.57266    0.790110    0.630180   3.4580   78.45 -0.2612 -0.0573  0.2038  1763.3915  0.156892 -419.212291 -419.201689 -419.200745 -419.250049  35.707 -1817.660140 -1827.893556 -1838.562464 -1691.482512
122035  gdb_122036                  CCCOC(C=O)C#C       2.66528    0.803650    0.643530   1.7385   80.56 -0.2478 -0.0422  0.2056  1745.1575  0.154216 -422.985425 -422.974559 -422.973615 -423.023174  36.939 -1836.174793 -1846.243175 -1856.912083 -1710.351708
122036  gdb_122037                  CCCOC(C=O)C#N       2.97116    0.767430    0.636760   4.1472   74.48 -0.2809 -0.0582  0.2228  1740.7276  0.143835 -439.090856 -439.080297 -439.079352 -439.128634  34.958 -1753.729523 -1763.101370 -1773.176654 -1634.302010
122037  gdb_122038                  CCOCC(C=O)C#C       2.75592    0.834650    0.665720   3.3756   80.45 -0.2495 -0.0276  0.2219  1685.1588  0.154650 -422.991034 -422.980307 -422.979363 -423.028164  36.704 -1839.694491 -1849.850096 -1860.519004 -1713.482978
122038  gdb_122039                  CCOCC(C=O)C#N       2.44707    0.882440    0.678000   2.8908   74.35 -0.2729 -0.0543  0.2186  1640.8023  0.144227 -439.096621 -439.086225 -439.085281 -439.133830  34.628 -1757.347112 -1766.821243 -1776.897155 -1637.562547
122039  gdb_122040                  COCCC(C=O)C#C       2.66983    0.790900    0.633370   1.3948   80.08 -0.2551 -0.0348  0.2203  1742.4939  0.154778 -422.985166 -422.974351 -422.973407 -423.022678  36.651 -1836.012268 -1846.112653 -1856.781561 -1710.040464
122040  gdb_122041                  COCCC(C=O)C#N       2.50456    0.797950    0.629850   2.5469   74.87 -0.2701 -0.0538  0.2163  1728.5074  0.144557 -439.091046 -439.080594 -439.079650 -439.128388  34.573 -1753.848749 -1763.287740 -1773.363652 -1634.147643
122041  gdb_122042                  OCCCC(C=O)C#C       2.66745    0.750040    0.607440   3.6230   79.36 -0.2523 -0.0321  0.2201  1780.7156  0.155110 -422.992647 -422.981801 -422.980857 -423.030173  37.156 -1840.706663 -1850.787595 -1861.456503 -1714.743644
122042  gdb_122043                  OCCCC(C=O)C#N       2.40469    0.788700    0.618120   2.9595   73.49 -0.2746 -0.0520  0.2226  1732.0403  0.144788 -439.099949 -439.089534 -439.088589 -439.137034  35.006 -1759.435462 -1768.897670 -1778.972955 -1639.573085
122043  gdb_122044                  OCCNC(C=O)C#C       2.53852    0.913100    0.774520   2.1264   76.15 -0.2240 -0.0302  0.1938  1507.7385  0.144005 -439.030688 -439.020236 -439.019292 -439.067226  36.270 -1715.973561 -1725.412552 -1735.488464 -1595.767937
122044  gdb_122045                  OCCNC(C=O)C#N       2.28649    0.930630    0.688800   4.4171   71.11 -0.2590 -0.0551  0.2040  1564.6229  0.133767 -455.135025 -455.124855 -455.123911 -455.172033  34.183 -1632.841796 -1641.568564 -1651.051480 -1519.308476
122045  gdb_122046                  OCCOC(C=O)C#C       2.33154    0.938550    0.759460   1.9039   72.85 -0.2555 -0.0489  0.2066  1503.6414  0.131327 -458.907271 -458.896970 -458.896026 -458.944320  35.213 -1650.799221 -1659.444413 -1668.927329 -1537.651819
122046  gdb_122047                  OCCOC(C=O)C#N       2.53436    0.908260    0.695670   2.2653   67.07 -0.2839 -0.0663  0.2176  1538.0447  0.120751 -475.011694 -475.001611 -475.000666 -475.049022  33.363 -1567.721422 -1575.614231 -1584.503523 -1461.126469
122047  gdb_122048                  CCCCC(C=O)C=O       2.46149    0.737210    0.590410   2.1646   81.26 -0.2574 -0.0545  0.2029  1891.8155  0.178472 -424.252125 -424.241221 -424.240277 -424.289914  37.114 -2003.188823 -2015.010465 -2026.865365 -1864.019877
122048  gdb_122049                  CCCCN(C=N)C=O       3.26281    0.692610    0.622980   5.5534   83.63 -0.2401 -0.0169  0.2232  1857.2912  0.181123 -420.431087 -420.420471 -420.419527 -420.468180  36.597 -1954.613979 -1966.615716 -1978.470616 -1814.648096
122049  gdb_122050                  CCCCN(C=O)C=O       3.33094    0.687820    0.621350   6.0184   78.64 -0.2508 -0.0353  0.2155  1839.0338  0.168405 -440.331415 -440.320868 -440.319924 -440.368889  35.783 -1904.339840 -1915.496323 -1926.758227 -1771.350603
122050  gdb_122051                  CCCNC(C=O)C=O       3.11427    0.712630    0.603310   4.4157   77.91 -0.2466 -0.0443  0.2023  1845.5309  0.166674 -440.285805 -440.274814 -440.273870 -440.324103  36.715 -1875.719155 -1886.597023 -1897.858927 -1743.246985
122051  gdb_122052                  CCCOC(C=O)C=O       3.09843    0.772560    0.649800   2.3937   74.63 -0.2492 -0.0525  0.1967  1727.7844  0.154360 -460.168144 -460.157546 -460.156602 -460.205258  35.647 -1814.156757 -1824.392684 -1835.061592 -1687.679180
122052  gdb_122053                  CCOCC(C=O)C=O       2.51439    0.832020    0.648260   2.5179   74.76 -0.2570 -0.0502  0.2068  1710.9303  0.154532 -460.170604 -460.159904 -460.158960 -460.208289  35.507 -1815.700429 -1825.872350 -1836.541258 -1689.581160
122053  gdb_122054                  COCCC(C=O)C=O       2.51001    0.766250    0.619090   2.8103   75.49 -0.2567 -0.0585  0.1982  1775.4116  0.154662 -460.160935 -460.150099 -460.149155 -460.199204  35.523 -1809.633045 -1819.719624 -1830.388532 -1683.880241
122054  gdb_122055                  COCCN(C=N)C=O       2.12477    1.115080    0.852140   2.5006   76.28 -0.2520 -0.0177  0.2343  1417.3390  0.158434 -456.360327 -456.350350 -456.349406 -456.396378  34.365 -1773.878209 -1784.503192 -1795.172100 -1646.373400
122055  gdb_122056                  COCCN(C=O)C=O       2.65734    0.962620    0.833600   6.4161   71.72 -0.2464 -0.0306  0.2157  1435.8925  0.144977 -476.244479 -476.234410 -476.233466 -476.280819  33.851 -1713.453485 -1723.132184 -1733.208096 -1592.867591
122056  gdb_122057                C(CC(C=O)C=O)CO       2.50424    0.732160    0.587450   2.4574   73.99 -0.2586 -0.0549  0.2036  1820.2421  0.155036 -460.171886 -460.161193 -460.160248 -460.209488  35.849 -1816.504896 -1826.681209 -1837.349490 -1690.333543
122057  gdb_122058                C(CN(C=N)C=O)CO       3.33360    0.688520    0.619300   6.3164   76.42 -0.2412 -0.0179  0.2233  1787.3797  0.157603 -456.349832 -456.339409 -456.338465 -456.386861  35.341 -1767.292502 -1777.637616 -1788.306524 -1640.401397
122058  gdb_122059                C(CN(C=O)C=O)CO       3.39791    0.684000    0.618270   6.8403   71.44 -0.2521 -0.0364  0.2157  1768.2259  0.144908 -476.250010 -476.239675 -476.238731 -476.287201  34.523 -1716.924237 -1726.436019 -1736.511931 -1596.872353
122059  gdb_122060                C(CO)NC(C=O)C=O       2.64060    1.044230    0.845130   1.9265   70.44 -0.2339 -0.0574  0.1765  1367.8057  0.144677 -476.215340 -476.205416 -476.204472 -476.251127  34.648 -1695.168500 -1704.938188 -1715.014100 -1574.235593
122060  gdb_122061                C(COC(C=O)C=O)O       3.03014    0.995580    0.784860   2.5806   67.68 -0.2551 -0.0632  0.1920  1400.6902  0.131791 -496.091606 -496.081827 -496.080883 -496.128052  33.453 -1629.795240 -1638.767364 -1648.250280 -1516.013426
122061  gdb_122062                   CCC(CCCO)C#C       3.08979    0.662840    0.571900   1.7267   88.60 -0.2589  0.0534  0.3123  1987.7905  0.202679 -388.260749 -388.249258 -388.248314 -388.298161  40.826 -2144.933694 -2158.164721 -2171.205613 -1992.413239
122062  gdb_122063                   CCC(CCCO)C#N       3.19330    0.661220    0.573990   4.6854   83.40 -0.2701  0.0348  0.3049  1961.8865  0.192459 -404.369871 -404.358712 -404.357768 -404.407205  38.738 -2064.804559 -2077.354739 -2089.802635 -1918.612533
122063  gdb_122064                   CCC(CCOC)C#C       3.11407    0.694500    0.593810   0.7018   89.20 -0.2491  0.0512  0.3003  1949.7945  0.202350 -388.253503 -388.242042 -388.241098 -388.290925  40.317 -2140.386763 -2153.636616 -2166.677508 -1987.872583
122064  gdb_122065                   CCC(CCOC)C#N       3.22294    0.693250    0.595940   3.2243   84.07 -0.2602  0.0324  0.2926  1923.4025  0.192099 -404.362533 -404.351393 -404.350449 -404.399923  38.246 -2060.199898 -2072.762001 -2085.209897 -1914.043012
122065  gdb_122066                   CCC(NCCO)C#N       1.94318    0.981410    0.738300   5.2725   80.38 -0.2564  0.0219  0.2782  1610.0708  0.181740 -420.407291 -420.396682 -420.395737 -420.444067  37.449 -1939.681775 -1951.687904 -1963.542177 -1799.516972
122066  gdb_122067                   CCC(OCCO)C#C       1.87205    1.059080    0.769730   2.1454   81.73 -0.2607  0.0323  0.2930  1565.3612  0.179204 -424.181637 -424.170742 -424.169797 -424.218623  38.749 -1958.956969 -1970.784258 -1982.638531 -1819.284133
122067  gdb_122068                   CCC(OCCO)C#N       1.89632    1.045830    0.764350   4.1550   76.70 -0.2723  0.0128  0.2851  1550.9543  0.168743 -440.287931 -440.277314 -440.276369 -440.324864  36.862 -1877.053239 -1888.165796 -1899.427072 -1743.724519
122068  gdb_122069                   CCCCC(CC)C#C       3.03846    0.666360    0.574230   0.5596   95.83 -0.2586  0.0543  0.3129  2061.4776  0.226121 -352.340984 -352.329294 -352.328350 -352.378497  42.097 -2331.615111 -2346.498997 -2360.725881 -2166.043096
122069  gdb_122070                   CCCCC(CC)C#N       3.14319    0.665420    0.576510   3.8406   90.65 -0.3087  0.0358  0.3445  2034.3457  0.215938 -368.450501 -368.439152 -368.438208 -368.487939  39.991 -2251.733843 -2265.942529 -2279.576417 -2092.492139
122070  gdb_122071                   CCCCC(CO)C#C       2.99758    0.661000    0.560380   1.6044   89.09 -0.2581  0.0466  0.3047  2020.0461  0.203061 -388.262400 -388.251082 -388.250137 -388.299732  40.524 -2145.969711 -2159.309297 -2172.349562 -1993.399055
122071  gdb_122072                   CCCCC(CO)C#N       3.25054    0.659180    0.572590   3.3015   83.34 -0.2813  0.0274  0.3088  1976.3239  0.192699 -404.372000 -404.360980 -404.360035 -404.409202  38.541 -2066.140526 -2078.777930 -2091.225198 -1919.865668
122072  gdb_122073                   CCCCC(NC)C#N       2.39154    0.758670    0.600080   4.9373   87.44 -0.2361  0.0359  0.2720  1901.2947  0.204365 -384.478330 -384.466935 -384.465991 -384.516156  39.660 -2120.592619 -2133.883260 -2146.924152 -1967.971763
122073  gdb_122074                   CCCCC(OC)C#C       2.94547    0.701770    0.587760   0.7850   89.70 -0.2618  0.0395  0.3014  1961.8482  0.202151 -388.253889 -388.242433 -388.241489 -388.291371  40.412 -2140.628982 -2153.881972 -2166.922864 -1988.152452
122074  gdb_122075                   CCCCC(OC)C#N       2.98331    0.699050    0.587340   3.4295   84.52 -0.2847  0.0196  0.3043  1936.4019  0.191866 -404.361172 -404.350049 -404.349105 -404.398503  38.415 -2059.345859 -2071.918629 -2084.366525 -1913.151949
122075  gdb_122076                   CCCNC(CC)C#N       2.11971    0.834190    0.626110   4.4275   87.74 -0.2425  0.0319  0.2743  1862.9261  0.204453 -384.484654 -384.473410 -384.472466 -384.522152  39.401 -2124.560986 -2137.946381 -2150.987273 -1971.734307
122076  gdb_122077                   CCCNC(CN)C#N       2.09864    0.847630    0.631760   4.6703   84.33 -0.2335  0.0340  0.2676  1820.2805  0.194006 -400.529720 -400.518705 -400.517761 -400.566809  38.668 -2004.236136 -2016.876049 -2029.323945 -1857.530179
122077  gdb_122078                   CCCNC(CO)C#N       2.93028    0.731310    0.642380   3.5201   80.62 -0.2403  0.0261  0.2664  1806.4945  0.181366 -420.407272 -420.396429 -420.395485 -420.444535  37.760 -1939.669852 -1951.529145 -1963.384045 -1799.810646
122078  gdb_122079                   CCCOC(CC)C#C       2.04956    0.893050    0.651560   0.6930   89.33 -0.2602  0.0408  0.3010  1810.0467  0.202031 -388.259115 -388.247651 -388.246707 -388.296654  40.534 -2143.908344 -2157.156314 -2170.197206 -1991.467582
122079  gdb_122080                   CCCOC(CC)C#N       2.07949    0.890030    0.653040   3.4424   84.23 -0.2819  0.0215  0.3034  1784.8805  0.191722 -404.366594 -404.355458 -404.354513 -404.404012  38.542 -2062.748212 -2075.312825 -2087.760094 -1916.608896
122080  gdb_122081                   CCCOC(CN)C#N       2.10498    0.894530    0.656190   3.3347   80.65 -0.2508  0.0190  0.2698  1748.2941  0.181212 -420.408614 -420.397670 -420.396726 -420.445797  37.896 -1940.511969 -1952.307883 -1964.162783 -1800.602563
122081  gdb_122082                   CCCOC(CO)C#C       2.74949    0.783190    0.673190   2.3933   82.38 -0.2539  0.0344  0.2883  1751.6838  0.178907 -424.176915 -424.165879 -424.164935 -424.214319  38.798 -1955.993871 -1967.732682 -1979.587582 -1816.583334
122082  gdb_122083                   CCCOC(CO)C#N       2.55406    0.834500    0.695550   4.3156   76.86 -0.2829  0.0155  0.2984  1685.5590  0.168697 -440.287085 -440.276399 -440.275454 -440.324054  36.811 -1876.522366 -1887.591625 -1898.852902 -1743.216237
122083  gdb_122084                   CCNCC(NC)C#N       2.84207    0.748880    0.617040   4.8517   85.30 -0.2329  0.0331  0.2660  1852.2286  0.193690 -400.522954 -400.512003 -400.511059 -400.559890  38.287 -1999.990410 -2012.670484 -2025.118380 -1853.188444
122084  gdb_122085                   CCNCC(OC)C#N       3.14638    0.737740    0.625020   2.7397   81.13 -0.2339  0.0138  0.2477  1839.7437  0.180716 -420.398165 -420.387163 -420.386219 -420.435403  37.621 -1933.955128 -1945.714646 -1957.569546 -1794.080234
122085  gdb_122086                   CCOCC(CC)C#C       3.05803    0.736120    0.627800   1.3041   89.37 -0.2511  0.0561  0.3073  1886.8534  0.202076 -388.257838 -388.246346 -388.245402 -388.295444  40.438 -2143.107015 -2156.337415 -2169.378307 -1990.708297
122086  gdb_122087                   CCOCC(CC)C#N       3.17325    0.738020    0.633030   4.3630   84.29 -0.2664  0.0373  0.3038  1854.1863  0.191914 -404.367195 -404.356062 -404.355118 -404.404673  38.329 -2063.125345 -2075.691840 -2088.139736 -1917.023680
122087  gdb_122088                   CCOCC(CO)C#C       2.78499    0.762270    0.620830   2.0690   82.67 -0.2553  0.0567  0.3120  1819.1003  0.178626 -424.178206 -424.166900 -424.165956 -424.215669  39.224 -1956.803985 -1968.373369 -1980.228269 -1817.430471
122088  gdb_122089                   CCOCC(CO)C#N       3.28411    0.730660    0.628200   3.9651   77.02 -0.2719  0.0289  0.3008  1798.4274  0.168662 -440.287909 -440.277114 -440.276170 -440.325101  36.870 -1877.039434 -1888.040294 -1899.302198 -1743.873239
122089  gdb_122090                   CCOCC(NC)C#N       1.98167    1.083020    0.826000   3.7942   80.25 -0.2371  0.0300  0.2671  1511.0260  0.180790 -420.397634 -420.386634 -420.385690 -420.435348  37.633 -1933.621920 -1945.382694 -1957.237594 -1794.045721
122090  gdb_122091                   CCOCC(OC)C#C       3.06331    0.768240    0.647260   0.2178   82.47 -0.2538  0.0360  0.2898  1796.3811  0.178158 -424.169095 -424.157836 -424.156892 -424.206628  38.746 -1951.086751 -1962.685627 -1974.540527 -1811.757162
122091  gdb_122092                   CCOCC(OC)C#N       3.16823    0.771860    0.653800   3.5033   77.53 -0.2688  0.0167  0.2854  1761.4805  0.167820 -440.276262 -440.265318 -440.264374 -440.313684  36.790 -1869.730836 -1880.638198 -1891.900102 -1736.708969
122092  gdb_122093                   CNC(CCCO)C#N       2.93960    0.682250    0.571580   4.0060   80.69 -0.2441  0.0300  0.2741  1915.5464  0.181157 -420.401570 -420.390536 -420.389592 -420.438892  38.046 -1936.091796 -1947.831234 -1959.686134 -1796.269613
122093  gdb_122094                   CNC(CCOC)C#N       2.41579    0.797940    0.622730   5.4232   80.96 -0.2401  0.0315  0.2716  1792.7048  0.180527 -420.389952 -420.378815 -420.377871 -420.427447  37.893 -1928.801396 -1940.476201 -1952.331101 -1789.087772
122094  gdb_122095                   COC(CCCO)C#C       2.99112    0.698210    0.585320   1.1717   82.30 -0.2614  0.0383  0.2997  1888.9275  0.178706 -424.173672 -424.162410 -424.161466 -424.211046  39.154 -1953.958860 -1965.555853 -1977.410753 -1814.529497
122095  gdb_122096                   COC(CCCO)C#N       3.02771    0.695920    0.585060   2.8037   77.16 -0.2719  0.0183  0.2902  1862.8576  0.168406 -440.280782 -440.269855 -440.268911 -440.317983  37.158 -1872.567177 -1883.485206 -1894.747110 -1739.406630
122096  gdb_122097                   COCCC(CO)C#C       3.08610    0.687710    0.580090   0.8161   82.49 -0.2580  0.0435  0.3015  1907.6248  0.179198 -424.174502 -424.163398 -424.162454 -424.211763  38.768 -1954.479692 -1966.175832 -1978.030732 -1814.979421
122097  gdb_122098                   COCCC(CO)C#N       3.33784    0.686170    0.591990   2.6451   76.84 -0.2645  0.0239  0.2884  1865.9169  0.168876 -440.283936 -440.273139 -440.272195 -440.321025  36.788 -1874.546341 -1885.545946 -1896.807850 -1741.315512
122098  gdb_122099                   COCCC(OC)C#C       3.02458    0.732100    0.608580   1.4745   82.98 -0.2505  0.0358  0.2863  1852.2145  0.178352 -424.166054 -424.154822 -424.153878 -424.203408  38.648 -1949.178496 -1960.794315 -1972.649215 -1809.736584
122099  gdb_122100                   COCCC(OC)C#N       3.07135    0.728650    0.608050   4.1285   77.83 -0.2620  0.0156  0.2775  1827.4432  0.168035 -440.272734 -440.261831 -440.260887 -440.309947  36.662 -1867.516985 -1878.450074 -1889.711978 -1734.363967
122100  gdb_122101                   NCC(NCCO)C#N       1.92183    1.006280    0.747270   5.9382   76.97 -0.2486  0.0245  0.2730  1565.1692  0.171389 -436.452785 -436.442424 -436.441480 -436.489069  36.680 -1819.625498 -1830.898070 -1842.159974 -1685.529335
122101  gdb_122102                   NCC(OCCO)C#N       1.92318    1.051940    0.768270   3.8877   73.13 -0.2576  0.0105  0.2681  1515.0796  0.158175 -456.329855 -456.319422 -456.318478 -456.366534  36.245 -1754.756755 -1765.095593 -1775.764501 -1627.646022
122102  gdb_122103                   OCCCC(CO)C#C       3.04607    0.657910    0.557790   2.8250   81.69 -0.2591  0.0453  0.3044  1944.8119  0.179607 -424.182224 -424.171102 -424.170158 -424.219464  39.258 -1959.325316 -1971.010162 -1982.865062 -1819.811868
122103  gdb_122104                   OCCCC(CO)C#N       3.30683    0.654690    0.569810   4.2676   76.13 -0.2738  0.0264  0.3002  1904.0203  0.169215 -440.291293 -440.280468 -440.279524 -440.328371  37.281 -1879.162924 -1890.144959 -1901.406863 -1745.925193
122104  gdb_122105                   OCCNC(CO)C#N       2.76592    1.061180    0.859590   1.7205   72.83 -0.2375  0.0163  0.2538  1350.2083  0.159050 -456.329392 -456.319488 -456.318544 -456.364384  35.805 -1754.466218 -1765.137009 -1775.805917 -1626.296878
122105  gdb_122106                   OCCOC(CO)C#C       2.41166    0.948720    0.835170   2.5183   74.64 -0.2590  0.0260  0.2850  1462.9891  0.155858 -460.098555 -460.087962 -460.087017 -460.136308  37.217 -1770.489033 -1780.728097 -1791.396378 -1644.412435
122106  gdb_122107                   OCCOC(CO)C#N       2.40469    0.957500    0.759170   2.7290   69.42 -0.2812  0.0061  0.2873  1493.5130  0.145580 -476.208169 -476.197959 -476.197015 -476.244628  35.233 -1690.668633 -1700.258853 -1710.334765 -1570.157412
122107  gdb_122108                   CCC(CCCO)C=O       3.03527    0.654440    0.565260   3.9177   83.52 -0.2455 -0.0191  0.2264  1997.6798  0.202326 -425.437877 -425.426264 -425.425319 -425.476468  39.762 -2119.407255 -2132.561099 -2145.601363 -1967.370609
122108  gdb_122109                   CCC(CCOC)C=O       3.04781    0.686860    0.588660   1.7369   84.33 -0.2481 -0.0216  0.2265  1955.6351  0.202009 -425.430973 -425.419393 -425.418449 -425.469518  39.257 -2115.074933 -2128.249484 -2141.290376 -1963.009422
122109  gdb_122110                   CCC(OCCO)C=O       1.96442    0.965700    0.731060   2.1860   76.66 -0.2498 -0.0350  0.2148  1614.4933  0.178819 -461.360322 -461.349330 -461.348385 -461.398245  37.787 -1934.407562 -1946.173355 -1958.027628 -1795.066678
122110  gdb_122111                   CCCCC(CC)C=O       2.97371    0.660530    0.569290   2.6712   90.75 -0.2446 -0.0181  0.2265  2067.5255  0.225788 -389.518341 -389.506523 -389.505579 -389.557076  41.026 -2306.232372 -2321.035309 -2335.262193 -2141.171150
122111  gdb_122112                   CCCCC(CO)C=O       3.02910    0.672180    0.578070   3.8619   83.63 -0.2427 -0.0149  0.2278  1976.7840  0.202456 -425.438533 -425.427038 -425.426094 -425.476589  39.691 -2119.818901 -2133.046791 -2146.087683 -1967.446538
122112  gdb_122113                   CCCCC(OC)C=O       2.52379    0.719410    0.587000   1.9708   84.54 -0.2426 -0.0293  0.2132  1958.7305  0.201970 -425.432704 -425.421220 -425.420275 -425.470833  39.352 -2116.161151 -2129.395943 -2142.436208 -1963.834596
122113  gdb_122114                   CCCCN(CC)C=O       2.84553    0.688050    0.602190   3.9232   88.27 -0.2364  0.0340  0.2705  1966.7794  0.215932 -405.587430 -405.576106 -405.575162 -405.625594  39.528 -2200.982170 -2215.205916 -2228.839804 -2041.940014
122114  gdb_122115                   CCCOC(CC)C=O       2.11442    0.831060    0.629310   2.1795   84.20 -0.2417 -0.0283  0.2134  1855.3479  0.201808 -425.438096 -425.426601 -425.425657 -425.476341  39.473 -2119.544679 -2132.772569 -2145.813461 -1967.290916
122115  gdb_122116                   CCCOC(CO)C=O       2.58023    0.781910    0.650110   3.5661   76.52 -0.2450 -0.0318  0.2132  1779.7873  0.178802 -461.359276 -461.348221 -461.347277 -461.397151  37.768 -1933.751187 -1945.477448 -1957.332348 -1794.380183
122116  gdb_122117                   CCN(CCCO)C=O       2.24217    0.799590    0.638720   2.9768   80.58 -0.2397  0.0293  0.2691  1798.5041  0.192752 -441.507352 -441.496339 -441.495395 -441.545034  38.178 -2014.399271 -2027.040440 -2039.488336 -1868.169594
122117  gdb_122118                   CCN(CCOC)C=O       1.91547    1.070920    0.788300   3.2077   81.30 -0.2366  0.0338  0.2704  1558.4985  0.192434 -441.501910 -441.491006 -441.490062 -441.539367  37.612 -2010.984367 -2023.693935 -2036.141831 -1864.613501
122118  gdb_122119                   CCOCC(CC)C=O       3.09093    0.730660    0.622130   3.4852   84.52 -0.2433 -0.0151  0.2282  1885.4129  0.201948 -425.436753 -425.425256 -425.424312 -425.474907  39.312 -2118.701935 -2131.928570 -2144.969462 -1966.391068
122119  gdb_122120                   CCOCC(CO)C=O       3.62144    0.684970    0.607210   3.8050   76.91 -0.2528 -0.0346  0.2182  1863.5708  0.179382 -461.361529 -461.350689 -461.349745 -461.398759  37.269 -1935.164965 -1947.026140 -1958.881040 -1795.389218
122120  gdb_122121                   CCOCC(OC)C=O       2.08530    1.011600    0.809950   2.9303   76.74 -0.2425 -0.0296  0.2129  1536.9113  0.178045 -461.347374 -461.336188 -461.335244 -461.385385  37.696 -1926.282575 -1937.926632 -1949.781532 -1786.996912
122121  gdb_122122                   COC(CCCO)C=O       2.54298    0.717670    0.584940   1.4119   77.09 -0.2442 -0.0311  0.2131  1884.2741  0.178486 -461.352414 -461.341115 -461.340171 -461.390471  38.105 -1929.445220 -1941.018369 -1952.873269 -1790.188423
122122  gdb_122123                   COCCC(CO)C=O       3.10066    0.701250    0.598690   2.9340   77.06 -0.2465 -0.0186  0.2280  1864.5402  0.178685 -461.351238 -461.339961 -461.339017 -461.389220  37.925 -1928.707270 -1940.294224 -1952.149124 -1789.403409
122123  gdb_122124                   COCCC(OC)C=O       2.59624    0.749300    0.607330   2.7812   77.79 -0.2455 -0.0322  0.2133  1850.6475  0.178144 -461.344792 -461.333529 -461.332585 -461.382831  37.598 -1924.662347 -1936.258086 -1948.112986 -1785.394254
122124  gdb_122125                   OCCCC(CO)C=O       3.07807    0.656510    0.566120   1.8562   75.84 -0.2510 -0.0239  0.2271  1924.3788  0.179320 -461.359378 -461.348179 -461.347234 -461.397329  38.301 -1933.815193 -1945.451092 -1957.305365 -1794.491880
122125  gdb_122126                   OCCOC(CO)C=O       2.49093    0.890740    0.718060   1.6157   69.09 -0.2535 -0.0389  0.2146  1567.2401  0.155819 -497.280598 -497.270063 -497.269119 -497.317924  36.119 -1748.046801 -1758.321634 -1768.990542 -1621.446233
122126  gdb_122127                    CCC(CC)CCCO       2.05907    0.696330    0.555570   1.3219   93.35 -0.2614  0.0808  0.3422  2111.9923  0.250017 -390.699283 -390.687039 -390.686095 -390.737937  43.424 -2419.432486 -2435.745209 -2451.158086 -2240.949473
122127  gdb_122128                    CCC(CC)CCOC       2.07432    0.731370    0.578370   0.9864   94.09 -0.2493  0.0886  0.3378  2070.9755  0.249561 -390.692184 -390.679933 -390.678989 -390.731054  42.935 -2414.977799 -2431.286131 -2446.699007 -2236.630329
122128  gdb_122129                    CCC(CC)OCCO       1.81221    1.094950    0.756440   2.0572   86.19 -0.2540  0.0764  0.3304  1626.7297  0.226759 -426.626769 -426.615265 -426.614321 -426.664220  41.317 -2237.596065 -2252.595413 -2266.822297 -2071.473097
122129  gdb_122130                    CCC(CCCO)OC       3.07342    0.661660    0.569490   1.2800   86.54 -0.2432  0.0807  0.3238  2019.6330  0.225724 -426.617918 -426.605738 -426.604793 -426.656931  41.963 -2232.041983 -2246.617134 -2260.843391 -2066.899184
122130  gdb_122131                    CCC(CCOC)OC       3.08214    0.692620    0.591910   1.5960   87.21 -0.2449  0.0810  0.3259  1980.7317  0.225426 -426.610412 -426.598296 -426.597351 -426.649229  41.436 -2227.331900 -2241.947212 -2256.173469 -2062.066110
122131  gdb_122132                    CCC(CO)CCCO       2.08673    0.706190    0.558970   2.1323   86.37 -0.2587  0.0784  0.3371  2044.4238  0.226584 -426.621818 -426.609776 -426.608831 -426.660369  42.167 -2234.489268 -2249.151016 -2263.377272 -2069.056560
122132  gdb_122133                    CCC(CO)CCOC       2.10181    0.741870    0.583020   1.3618   87.10 -0.2464  0.0781  0.3245  2003.3544  0.226146 -426.614444 -426.602404 -426.601460 -426.653139  41.668 -2229.862017 -2244.525019 -2258.751903 -2064.519670
122133  gdb_122134                    CCC(CO)OCCO       1.89565    1.036540    0.766400   1.6119   78.94 -0.2566  0.0619  0.3186  1584.1580  0.203475 -462.550427 -462.539198 -462.538253 -462.588139  39.710 -2053.357540 -2066.751720 -2079.791984 -1900.513290
122134  gdb_122135                    CCCCC(CC)CC       2.03586    0.699890    0.558180   0.0443  100.62 -0.2919  0.0907  0.3827  2186.4444  0.273394 -354.779205 -354.766746 -354.765802 -354.818024  44.704 -2605.917493 -2623.873035 -2640.471903 -2414.423081
122135  gdb_122136                    CCCCC(CC)CO       2.91221    0.616560    0.538570   1.4945   93.72 -0.2627  0.0764  0.3392  2185.9654  0.249951 -390.700480 -390.688234 -390.687290 -390.739266  43.409 -2420.183614 -2436.495083 -2451.907959 -2241.783433
122136  gdb_122137                    CCCCC(CC)OC       3.02626    0.664300    0.571590   0.9516   93.76 -0.2420  0.0851  0.3271  2095.1440  0.249126 -390.697874 -390.685487 -390.684543 -390.736994  43.236 -2418.548325 -2434.771316 -2450.184192 -2240.357732
122137  gdb_122138                    CCCCC(CO)CO       3.29919    0.599120    0.531780   2.6563   86.08 -0.2475  0.0643  0.3118  2149.3603  0.227614 -426.628524 -426.617008 -426.616063 -426.666423  41.218 -2238.697343 -2253.689161 -2267.915417 -2072.855500
122138  gdb_122139                    CCCCC(CO)OC       2.58925    0.712540    0.606200   2.0677   86.40 -0.2490  0.0743  0.3232  1968.0588  0.226700 -426.622671 -426.610996 -426.610052 -426.660525  41.220 -2235.024533 -2249.916577 -2264.143461 -2069.154452
122139  gdb_122140                    CCCOC(CC)CC       1.76478    0.942610    0.657800   0.8184   93.58 -0.2407  0.0840  0.3247  1869.0917  0.249279 -390.702982 -390.690759 -390.689815 -390.741597  43.246 -2421.753641 -2438.079543 -2453.492419 -2243.246156
122140  gdb_122141                    CCCOC(CC)CO       2.06109    0.857350    0.669160   2.1357   86.36 -0.2478  0.0753  0.3231  1826.1721  0.226467 -426.628079 -426.616357 -426.615413 -426.666379  41.348 -2238.418102 -2253.280653 -2267.507537 -2072.827889
122141  gdb_122142                    CCCOC(CO)CO       2.67889    0.810150    0.731560   2.1835   79.13 -0.2496  0.0722  0.3218  1697.8391  0.204280 -462.551784 -462.540871 -462.539927 -462.588626  38.995 -2054.209070 -2067.801542 -2080.842434 -1900.818887
122142  gdb_122143                    CCC(CC)COCC       2.63490    0.744500    0.617630   1.0561   94.38 -0.2497  0.0864  0.3361  1968.8082  0.249455 -390.698764 -390.686532 -390.685588 -390.737638  42.996 -2419.106808 -2435.427062 -2450.839938 -2240.761848
122143  gdb_122144                    CCOCC(CC)CO       2.92883    0.749630    0.629990   2.9489   87.14 -0.2447  0.0793  0.3240  1892.4832  0.226900 -426.626057 -426.614454 -426.613509 -426.663844  41.074 -2237.149279 -2252.086503 -2266.312759 -2071.237154
122144  gdb_122145                    CCOCC(CC)OC       2.52898    0.769840    0.672230   1.0979   87.47 -0.2425  0.0828  0.3254  1862.3624  0.225378 -426.611195 -426.599232 -426.598288 -426.649840  41.307 -2227.823240 -2242.534561 -2256.761445 -2062.449518
122145  gdb_122146                    CCOCC(CO)CO       3.27639    0.675820    0.587230   2.7904   79.68 -0.2494  0.0648  0.3142  1937.8172  0.203786 -462.548446 -462.537259 -462.536315 -462.585677  39.505 -2052.114445 -2065.534980 -2078.575872 -1898.968363
122146  gdb_122147                    CCOCC(CO)OC       2.19977    1.025040    0.959020   1.8348   79.37 -0.2450  0.0764  0.3214  1450.1685  0.203388 -462.539456 -462.528342 -462.527397 -462.576819  39.064 -2046.473139 -2059.939482 -2072.979747 -1893.409889
122147  gdb_122148                    COC(CO)CCCO       2.62010    0.709620    0.603530   1.0065   79.18 -0.2503  0.0728  0.3232  1894.0608  0.203269 -462.542690 -462.531217 -462.530272 -462.580458  39.949 -2048.502503 -2061.743570 -2074.783835 -1895.693394
122148  gdb_122149                    COCCC(CO)CO       3.36216    0.626820    0.554380   2.3574   79.86 -0.2470  0.0600  0.3070  2021.8321  0.203706 -462.540716 -462.529393 -462.528449 -462.578284  39.590 -2047.263800 -2060.598994 -2073.639886 -1894.329189
122149  gdb_122150                    COCCC(CO)OC       2.65781    0.742160    0.628350   2.9793   79.85 -0.2468  0.0709  0.3177  1858.8560  0.202821 -462.535191 -462.523706 -462.522761 -462.573101  39.484 -2043.796813 -2057.030350 -2070.070615 -1891.076810
122150  gdb_122151                  C(CC(CO)CO)CO       2.19754    0.691840    0.553930   1.4209   78.99 -0.2547  0.0717  0.3264  1996.0297  0.203342 -462.544814 -462.533101 -462.532157 -462.582814  40.822 -2049.835332 -2062.925797 -2075.966689 -1897.171805
122151  gdb_122152                  C(COC(CO)CO)O       1.98236    1.326920    1.279310   2.4338   71.85 -0.2525  0.0717  0.3242  1178.0096  0.182977 -498.475983 -498.466561 -498.465617 -498.510043  35.624 -1870.310027 -1883.060383 -1894.915283 -1728.289053
122152  gdb_122153                  CC1(CC1O)OCCO       3.51864    0.783610    0.774440   3.0858   76.04 -0.2490  0.0748  0.3237  1578.8022  0.179494 -461.329125 -461.318685 -461.317741 -461.365163  38.146 -1914.831163 -1926.943342 -1938.798242 -1774.307425
122153  gdb_122154                  CC1(CCCO)CC1O       4.33637    0.629620    0.608110   1.7560   82.87 -0.2507  0.0784  0.3291  1889.6677  0.203298 -425.406107 -425.395124 -425.394180 -425.442522  39.955 -2099.471294 -2113.020468 -2126.061360 -1946.069189
122154  gdb_122155                  CC1CC1(C)CCCO       4.18863    0.629680    0.607080   1.3634   90.27 -0.2557  0.0808  0.3365  1959.4506  0.226738 -389.482988 -389.471629 -389.470685 -389.519918  41.264 -2284.048046 -2299.139010 -2313.365894 -2117.854170
122155  gdb_122156                  CC1CC1(C)OCCO       3.13268    0.876230    0.771510   2.1782   83.23 -0.2515  0.0794  0.3309  1590.3331  0.203126 -425.407071 -425.396350 -425.395405 -425.443387  39.348 -2100.076213 -2113.789794 -2126.830059 -1946.611984
122156  gdb_122157                  CC1CC1(O)CCCO       4.54756    0.631680    0.614530   1.6577   83.28 -0.2509  0.0731  0.3240  1906.5532  0.203012 -425.410532 -425.399465 -425.398521 -425.447126  40.119 -2102.248021 -2115.744485 -2128.785377 -1948.958240
122157  gdb_122158                  CC1OC1(C)CCCO       4.35626    0.645120    0.617770   2.6387   83.26 -0.2550  0.0794  0.3344  1895.3268  0.202431 -425.414449 -425.403205 -425.402261 -425.451616  39.861 -2104.705974 -2118.091369 -2131.132261 -1951.775756
122158  gdb_122159                  CCCCC1(C)CC1C       2.86443    0.725580    0.652800   0.1126   97.39 -0.2535  0.0864  0.3399  1922.4708  0.250339 -353.562559 -353.551081 -353.550137 -353.599487  42.453 -2470.312798 -2487.106821 -2502.519697 -2291.002729
122159  gdb_122160                  CCCCC1(C)CC1O       2.86745    0.739590    0.664710   1.2661   90.08 -0.2501  0.0829  0.3330  1846.4767  0.226622 -389.486160 -389.474952 -389.474008 -389.522977  41.258 -2286.038505 -2301.224223 -2315.451107 -2119.773720
122160  gdb_122161                  CCCCC1(C)CN1C       2.73222    0.799910    0.709070   1.1854   93.83 -0.2177  0.0806  0.2984  1779.5193  0.238429 -369.596045 -369.584754 -369.583810 -369.632700  41.572 -2342.721393 -2358.743580 -2373.563460 -2169.617388
122161  gdb_122162                  CCCCC1(C)OC1C       2.85120    0.753800    0.671410   1.6867   90.32 -0.2539  0.0885  0.3423  1847.2764  0.225938 -389.494383 -389.482983 -389.482039 -389.531719  41.093 -2291.198511 -2306.263747 -2320.490631 -2125.259404
122162  gdb_122163                  CCCCC1(O)CC1C       3.07503    0.717550    0.652690   1.2962   90.23 -0.2481  0.0777  0.3258  1884.4545  0.226545 -389.489004 -389.477782 -389.476838 -389.525681  41.355 -2287.823140 -2303.000073 -2317.226957 -2121.470505
122163  gdb_122164                  CCCCC1(O)CC1O       3.08994    0.728390    0.661540   1.9814   83.02 -0.2434  0.0744  0.3178  1812.6980  0.203004 -425.411393 -425.400513 -425.399569 -425.447651  40.107 -2102.788307 -2116.402114 -2129.443006 -1949.287683
122164  gdb_122165                  CCCOC1(C)CC1C       2.73316    0.840740    0.734540   0.8775   90.62 -0.2414  0.0890  0.3304  1727.5126  0.226049 -389.484884 -389.473628 -389.472683 -389.521636  41.061 -2285.237803 -2300.393401 -2314.619657 -2118.932231
122165  gdb_122166                  CCCOC1(C)CC1O       2.77847    0.856300    0.747900   2.5431   83.03 -0.2327  0.0841  0.3167  1655.5563  0.202631 -425.407787 -425.396943 -425.395998 -425.444250  39.620 -2100.525509 -2114.161907 -2127.202172 -1947.153524
122166  gdb_122167                  CCOCC1(C)CC1C       3.02394    0.791180    0.714080   0.9143   91.24 -0.2478  0.0851  0.3329  1762.6765  0.226313 -389.481994 -389.470730 -389.469786 -389.518801  40.806 -2283.424302 -2298.574880 -2312.801764 -2117.153243
122167  gdb_122168                  CCOCC1(C)CC1O       2.68092    0.981810    0.823070   2.7621   83.54 -0.2202  0.0761  0.2963  1528.3967  0.203305 -425.407698 -425.397062 -425.396118 -425.443551  39.107 -2100.469661 -2114.236581 -2127.277473 -1946.714896
122168  gdb_122169                  CCOCC1(C)CN1C       2.74898    0.912190    0.800980   1.9740   87.68 -0.2208  0.0796  0.3004  1594.5491  0.214434 -405.516185 -405.505115 -405.504171 -405.552706  39.880 -2156.275291 -2170.658425 -2184.292313 -1996.202138
122169  gdb_122170                  CCOCC1(C)NC1C       3.17307    0.789510    0.708600   1.3601   87.86 -0.2384  0.0810  0.3195  1747.2952  0.214870 -405.526733 -405.515561 -405.514616 -405.563661  40.036 -2162.894256 -2177.213384 -2190.846645 -2003.076499
122170  gdb_122171                  CCOCC1(C)OC1C       3.22308    0.795570    0.710390   2.3509   84.16 -0.2520  0.0848  0.3368  1724.0184  0.201996 -425.411513 -425.400412 -425.399468 -425.448391  39.407 -2102.863608 -2116.338736 -2129.379628 -1949.752039
122171  gdb_122172                  CCOCC1(O)CC1C       3.35821    0.780970    0.715360   1.9152   84.12 -0.2390  0.0819  0.3210  1721.9414  0.202860 -425.409181 -425.398313 -425.397368 -425.445711  39.433 -2101.400257 -2115.021595 -2128.061859 -1948.070315
122172  gdb_122173                  CCOCC1(O)CC1O       3.38109    0.793530    0.724790   1.6874   76.84 -0.2385  0.0767  0.3152  1651.1936  0.179306 -461.331476 -461.320934 -461.319990 -461.367652  38.186 -1916.306437 -1928.354610 -1940.209510 -1775.869295
122173  gdb_122174                  CN1CC1(C)CCCO       3.06931    0.716270    0.695210   1.3231   86.87 -0.2198  0.0817  0.3015  1785.4234  0.215033 -405.517243 -405.506114 -405.505169 -405.553981  40.278 -2156.939196 -2171.285306 -2184.918567 -1997.002212
122174  gdb_122175                  COCCC1(C)CC1C       2.90499    0.763510    0.681790   0.9182   90.86 -0.2489  0.0872  0.3360  1808.6102  0.226511 -389.475670 -389.464395 -389.463451 -389.512607  40.697 -2279.455935 -2294.599610 -2308.826494 -2113.266452
122175  gdb_122176                  COCCC1(C)CC1O       2.92203    0.777500    0.694090   2.1083   83.57 -0.2470  0.0818  0.3288  1734.9515  0.202853 -425.398877 -425.387906 -425.386962 -425.435498  39.471 -2094.934404 -2108.491108 -2121.532000 -1941.661566
122176  gdb_122177                  COCCC1(C)CN1C       2.80738    0.839470    0.737850   0.6756   87.40 -0.2210  0.0820  0.3031  1674.8359  0.214665 -405.508843 -405.497790 -405.496846 -405.545362  39.792 -2151.668120 -2166.061922 -2179.695810 -1991.593712
122177  gdb_122178                  COCCC1(C)OC1C       2.88778    0.795900    0.702390   1.0060   83.73 -0.2508  0.0903  0.3411  1732.8357  0.202168 -425.407118 -425.395960 -425.395016 -425.444381  39.309 -2100.105706 -2113.545066 -2126.585958 -1947.235728
122178  gdb_122179                  COCCC1(O)CC1C       3.11662    0.753570    0.680920   1.7452   83.68 -0.2536  0.0723  0.3260  1772.0511  0.202630 -425.401374 -425.390328 -425.389384 -425.438087  39.650 -2096.501294 -2110.010935 -2123.051827 -1943.286186
122179  gdb_122180                  COCCC1(O)CC1O       2.60657    1.119320    0.923340   4.3429   75.44 -0.2201  0.0671  0.2872  1348.4567  0.180027 -461.324929 -461.314752 -461.313808 -461.360203  37.686 -1912.198136 -1924.475349 -1936.330249 -1771.194981
122180  gdb_122181                  OCCCC1(O)CC1O       3.14309    0.725400    0.658950   1.6795   75.78 -0.2449  0.0746  0.3195  1739.4746  0.179558 -461.331621 -461.320942 -461.319997 -461.367788  38.836 -1916.397426 -1928.359630 -1940.213902 -1775.954636
122181  gdb_122182                  CC1(CCC1)OCCO       3.39271    0.840250    0.827360   2.3718   82.48 -0.2528  0.0786  0.3314  1545.0691  0.204369 -425.409964 -425.399877 -425.398933 -425.445591  37.666 -2101.891596 -2116.003019 -2129.043911 -1947.995014
122182  gdb_122183                  CC1(CCC1)CCCO       3.63877    0.687240    0.669590   1.3130   89.33 -0.2615  0.0795  0.3409  1822.9307  0.227964 -389.482669 -389.471998 -389.471054 -389.518863  39.539 -2283.847871 -2299.370561 -2313.597445 -2117.192148
122183  gdb_122184                  CC1(CCCO)CCO1       3.44099    0.739700    0.705070   2.5755   82.29 -0.2405  0.0785  0.3190  1715.1535  0.203979 -425.410782 -425.400231 -425.399287 -425.447281  37.982 -2102.404899 -2116.225157 -2129.266049 -1949.055504
122184  gdb_122185                  CC1(COC1)CCCO       3.43159    0.712450    0.675780   2.1851   81.90 -0.2427  0.0723  0.3150  1751.9420  0.204166 -425.401852 -425.391281 -425.390337 -425.438761  37.703 -2096.801243 -2110.608951 -2123.649843 -1943.709128
122185  gdb_122186                  CC1(COC1)OCCO       3.37244    0.845570    0.824410   1.4957   75.14 -0.2522  0.0639  0.3161  1499.3879  0.180534 -461.326220 -461.316262 -461.315317 -461.362227  35.879 -1913.008250 -1925.422888 -1937.277160 -1772.465059
122186  gdb_122187                  CCCCC1(CCC1)C       3.56416    0.690040    0.672190   0.0518   96.56 -0.2760  0.0802  0.3562  1896.1960  0.251302 -353.562591 -353.551688 -353.550744 -353.599046  40.832 -2470.332878 -2487.487719 -2502.900595 -2290.725997
122187  gdb_122188                  CCCCC1(C)CCO1       3.35674    0.744200    0.708990   1.5333   89.53 -0.2391  0.0801  0.3191  1784.5748  0.227379 -389.490963 -389.480193 -389.479249 -389.527612  39.269 -2289.052431 -2304.512997 -2318.739881 -2122.682224
122188  gdb_122189                  CCCCC1(COC1)C       3.38691    0.712720    0.677160   1.9761   89.11 -0.2415  0.0734  0.3149  1827.4664  0.227526 -389.481867 -389.471053 -389.470109 -389.519129  38.995 -2283.344609 -2298.777565 -2313.004449 -2117.359066
122189  gdb_122190                  CCCCC1(CCC1)O       3.34910    0.731850    0.692820   1.4429   89.45 -0.2508  0.0749  0.3257  1805.7912  0.227574 -389.492358 -389.481687 -389.480743 -389.528490  39.798 -2289.927806 -2305.450496 -2319.677380 -2123.233177
122190  gdb_122191                  CCCCC1(COC1)O       3.53499    0.723170    0.688990   0.7613   82.28 -0.2510  0.0612  0.3121  1768.2723  0.203699 -425.410697 -425.400237 -425.399293 -425.447031  37.918 -2102.351560 -2116.228922 -2129.269814 -1948.898627
122191  gdb_122192                  CCCOC1(CCC1)C       3.59584    0.760630    0.731710   0.8962   89.96 -0.2403  0.0849  0.3252  1745.7062  0.227125 -389.486908 -389.476243 -389.475298 -389.523151  39.468 -2286.507882 -2302.034337 -2316.260593 -2119.882907
122192  gdb_122193                  CCCOC1(COC1)C       3.59029    0.767340    0.729520   2.1938   82.57 -0.2447  0.0724  0.3170  1696.0315  0.203383 -425.403758 -425.393267 -425.392323 -425.440189  37.628 -2097.997275 -2111.855184 -2124.896076 -1944.605210
122193  gdb_122194                  CCOCC1(CCC1)C       3.18490    0.824320    0.774330   0.8714   90.26 -0.2498  0.0817  0.3315  1666.9633  0.227250 -389.483575 -389.472888 -389.471943 -389.519839  39.230 -2284.416394 -2299.929044 -2314.155301 -2117.804597
122194  gdb_122195                  CCOCC1(C)CCO1       3.54740    0.799790    0.766760   1.4161   82.91 -0.2422  0.0791  0.3213  1640.7980  0.203346 -425.409867 -425.399313 -425.398368 -425.446433  37.639 -2101.830728 -2115.649104 -2128.689368 -1948.523377
122195  gdb_122196                  CCOCC1(COC1)C       3.35089    0.810150    0.764720   2.0864   82.90 -0.2427  0.0782  0.3209  1634.5848  0.203671 -425.402407 -425.391923 -425.390979 -425.438774  37.333 -2097.149511 -2111.011812 -2124.052704 -1943.717285
122196  gdb_122197                  CCOCC1(CCC1)O       3.52350    0.812980    0.776150   2.1192   83.21 -0.2485  0.0794  0.3279  1627.3305  0.204180 -425.414752 -425.404561 -425.403617 -425.450465  37.683 -2104.896109 -2118.942271 -2131.983163 -1951.053493
122197  gdb_122198                  CCOCC1(COC1)O       3.73393    0.797240    0.764570   3.1286   75.93 -0.2453  0.0702  0.3155  1597.4137  0.180462 -461.331600 -461.321598 -461.320653 -461.367467  35.827 -1916.384248 -1928.771276 -1940.625548 -1775.753206
122198  gdb_122199                  CC1(CCC1)CCOC       3.69188    0.719910    0.698200   0.9983   90.04 -0.2495  0.0782  0.3277  1787.1530  0.227630 -389.475237 -389.464617 -389.463673 -389.511356  39.025 -2279.184224 -2294.738917 -2308.965801 -2112.481438
122199  gdb_122200                  COCCC1(C)CCO1       3.45836    0.779130    0.738130   1.0897   82.95 -0.2424  0.0771  0.3195  1677.6704  0.203678 -425.403413 -425.392901 -425.391957 -425.439864  37.474 -2097.780785 -2111.625516 -2124.666408 -1944.401270
122200  gdb_122201                  CC1(COC1)CCOC       3.64572    0.729730    0.697910   2.2220   82.61 -0.2443  0.0703  0.3146  1732.0652  0.203851 -425.394147 -425.383647 -425.382703 -425.430802  37.175 -2091.966286 -2105.818548 -2118.859440 -1938.714783
122201  gdb_122202                  COCCC1(CCC1)O       3.42986    0.766230    0.721610   1.7504   82.94 -0.2545  0.0678  0.3223  1698.2552  0.203720 -425.404152 -425.393671 -425.392727 -425.440265  38.070 -2098.244514 -2112.108698 -2125.149590 -1944.652901
122202  gdb_122203                  COCCC1(COC1)O       3.65256    0.756340    0.716370   1.5864   75.73 -0.2508  0.0580  0.3088  1661.1869  0.179969 -461.323008 -461.312799 -461.311854 -461.359168  36.118 -1910.992691 -1923.249824 -1935.104097 -1770.545509
122203  gdb_122204                C1CC(C1)(CCCO)O       3.41166    0.729410    0.690870   1.9935   82.23 -0.2525  0.0743  0.3268  1732.7174  0.204199 -425.412515 -425.402074 -425.401129 -425.448454  38.500 -2103.492372 -2117.381656 -2130.421920 -1949.791572
122204  gdb_122205                C1C(CO1)(CCCO)O       3.59335    0.721040    0.687000   1.0851   75.07 -0.2522  0.0602  0.3124  1695.1868  0.180266 -461.330522 -461.320260 -461.319316 -461.366730  36.655 -1915.707793 -1927.931669 -1939.786569 -1775.290732
122205  gdb_122206                  CCC1(CC1)OCCO       2.31133    1.091240    0.868090   2.0382   82.52 -0.2534  0.0771  0.3305  1451.2836  0.203967 -425.405123 -425.394730 -425.393786 -425.441103  38.490 -2098.853825 -2112.773230 -2125.814122 -1945.178754
122206  gdb_122207                  CCC1(CC1)CCCO       2.47868    0.790080    0.675670   1.2828   89.35 -0.2607  0.0796  0.3403  1789.4844  0.227429 -389.480872 -389.469817 -389.468872 -389.517879  40.455 -2282.720237 -2298.001964 -2312.228220 -2116.574679
122207  gdb_122208                  CCC1(CCCO)CO1       3.25037    0.704860    0.641450   1.5843   82.13 -0.2596  0.0794  0.3390  1831.4142  0.203688 -425.407466 -425.396677 -425.395733 -425.444452  38.737 -2100.324079 -2113.994990 -2127.035882 -1947.280281
122208  gdb_122209                  CCC1(CC1)CCOC       2.50625    0.831180    0.703750   1.0413   90.05 -0.2497  0.0807  0.3304  1754.7611  0.227140 -389.473696 -389.462689 -389.461745 -389.510609  39.926 -2278.217233 -2293.529080 -2307.755964 -2112.012689
122209  gdb_122210                  CCC1(CCOC)CO1       3.34728    0.739230    0.669990   1.3052   83.02 -0.2519  0.0899  0.3418  1792.0856  0.203131 -425.399474 -425.388618 -425.387674 -425.436700  38.317 -2095.309027 -2108.937895 -2121.978787 -1942.415831
122210  gdb_122211                  CCCCC1(CC1)CC       2.44551    0.792660    0.677300   0.1287   96.57 -0.2606  0.0807  0.3413  1860.5875  0.250887 -353.560816 -353.549569 -353.548625 -353.597899  41.711 -2469.219050 -2486.158028 -2501.570904 -2290.006244
122211  gdb_122212                  CCCCC1(CC)CO1       3.19019    0.712620    0.646600   1.6629   89.62 -0.2577  0.0896  0.3473  1898.8688  0.227018 -389.486886 -389.475855 -389.474911 -389.523949  40.049 -2286.494076 -2301.790863 -2316.017747 -2120.383659
122212  gdb_122213                  CCCCC1(CC1)OC       2.72180    0.797560    0.696950   1.0475   89.80 -0.2445  0.0823  0.3267  1785.1342  0.226654 -389.476899 -389.465824 -389.464880 -389.513845  40.267 -2280.227144 -2295.496320 -2309.723205 -2114.043308
122213  gdb_122214                  CCCCC1(CC1)CO       2.51873    0.795570    0.682830   1.2768   89.83 -0.2599  0.0729  0.3328  1803.2993  0.227331 -389.482438 -389.471312 -389.470368 -389.519713  40.488 -2283.702916 -2298.940090 -2313.166974 -2117.725531
122214  gdb_122215                  CCCCC1(CO)CN1       3.26880    0.705570    0.646370   2.9626   85.95 -0.2437  0.0683  0.3120  1857.3516  0.216957 -405.529069 -405.518515 -405.517571 -405.565348  38.858 -2164.360117 -2179.067046 -2192.700934 -2004.135107
122215  gdb_122216                  CCCCC1(CO)CO1       3.32177    0.711810    0.656180   1.9344   82.28 -0.2606  0.0854  0.3460  1825.4535  0.204082 -425.412008 -425.401465 -425.400521 -425.448500  38.276 -2103.174225 -2116.999503 -2130.040395 -1949.820438
122216  gdb_122217                  CCCOC1(CC1)CC       2.50786    0.875090    0.735910   0.9347   89.90 -0.2438  0.0847  0.3285  1716.3023  0.226445 -389.482103 -389.470985 -389.470041 -389.519220  40.431 -2283.492701 -2298.734894 -2312.961778 -2117.416169
122217  gdb_122218                  CCCOC1(CC1)CO       2.56793    0.882120    0.742950   2.1858   82.76 -0.2507  0.0791  0.3298  1655.0791  0.203522 -425.404156 -425.393466 -425.392522 -425.440761  38.801 -2098.247024 -2111.980058 -2125.020950 -1944.964146
122218  gdb_122219                  CCC1(CC1)COCC       2.44659    0.892000    0.751430   0.8131   90.46 -0.2492  0.0805  0.3296  1690.7578  0.226914 -389.480560 -389.469505 -389.468561 -389.517701  40.037 -2282.524454 -2297.806181 -2312.033065 -2116.462983
122219  gdb_122220                  CCOCC1(CC)CN1       4.36960    0.733910    0.672470   2.4369   86.95 -0.2341  0.0811  0.3152  1797.3428  0.216057 -405.523706 -405.512867 -405.511923 -405.560307  39.005 -2160.994786 -2175.522875 -2189.156763 -2000.971834
122220  gdb_122221                  CCOCC1(CC)CO1       2.40954    1.032640    0.997000   1.2199   82.12 -0.2447  0.0907  0.3355  1410.7452  0.203290 -425.402568 -425.391958 -425.391014 -425.439265  38.324 -2097.250540 -2111.033775 -2124.074667 -1944.025392
122221  gdb_122222                  CCOCC1(CC1)OC       2.71563    0.886150    0.765250   1.8731   83.83 -0.2457  0.0785  0.3242  1634.2070  0.202708 -425.392396 -425.381584 -425.380639 -425.429245  38.517 -2090.867518 -2104.523996 -2117.564261 -1937.737752
122222  gdb_122223                  CCOCC1(CC1)CO       2.64702    0.952180    0.796910   2.8613   83.54 -0.2469  0.0753  0.3222  1560.1907  0.204159 -425.406459 -425.395931 -425.394987 -425.442723  38.241 -2099.692177 -2113.526868 -2126.567760 -1946.195318
122223  gdb_122224                  CCOCC1(CO)CN1       2.63690    0.931790    0.782900   2.4259   79.02 -0.2435  0.0825  0.3261  1557.9480  0.193230 -441.446686 -441.436300 -441.435356 -441.483293  37.295 -1976.330810 -1989.365427 -2001.813323 -1829.426561
122224  gdb_122225                  CCOCC1(CO)CO1       2.67678    0.951130    0.790500   2.3891   76.02 -0.2540  0.0678  0.3219  1528.6888  0.180099 -461.326797 -461.316514 -461.315570 -461.362819  36.684 -1913.370322 -1925.581020 -1937.435920 -1772.836544
122225  gdb_122226                  COC1(CC1)CCCO       2.76417    0.794410    0.694750   2.3331   82.61 -0.2463  0.0786  0.3249  1715.1707  0.203265 -425.396602 -425.385765 -425.384821 -425.433282  38.977 -2093.506821 -2107.147612 -2120.188504 -1940.271006
122226  gdb_122227                  COCCC1(CC1)OC       2.79722    0.836470    0.724420   0.2833   83.22 -0.2457  0.0849  0.3306  1679.8595  0.202958 -425.389844 -425.379030 -425.378086 -425.426524  38.477 -2089.266115 -2102.921338 -2115.962231 -1936.030300
122227  gdb_122228                  COCCC1(CC1)CO       2.58339    0.828110    0.705350   1.5065   82.99 -0.2498  0.0744  0.3242  1705.3019  0.203866 -425.397022 -425.386273 -425.385329 -425.433832  38.534 -2093.770375 -2107.466386 -2120.507278 -1940.616136
122228  gdb_122229                  COCCC1(CO)CN1       2.69936    0.876530    0.745080   1.2685   79.24 -0.2487  0.0650  0.3137  1609.2965  0.193062 -441.440946 -441.430515 -441.429571 -441.477230  37.263 -1972.728909 -1985.735288 -1998.183184 -1825.621974
122229  gdb_122230                  COCCC1(CO)CO1       3.49648    0.738040    0.679350   1.1406   75.73 -0.2561  0.0845  0.3406  1719.9192  0.180275 -461.324387 -461.314081 -461.313136 -461.360734  36.507 -1911.858026 -1924.054291 -1935.908563 -1771.528188
122230  gdb_122231                  C1CC1(CCCO)CO       2.55468    0.792620    0.681100   0.2948   82.60 -0.2600  0.0727  0.3327  1732.2726  0.203906 -425.402629 -425.391705 -425.390761 -425.439776  39.226 -2097.288818 -2110.875015 -2123.915907 -1944.346049
122231  gdb_122232                  OCCCC1(CO)CN1       2.65051    0.830980    0.714450   3.3235   78.62 -0.2463  0.0651  0.3114  1647.4729  0.193379 -441.446988 -441.436519 -441.435575 -441.483328  37.765 -1976.520318 -1989.502852 -2001.950748 -1829.448524
122232  gdb_122233                  OCCCC1(CO)CO1       3.38714    0.709070    0.652090   3.1090   75.07 -0.2615  0.0746  0.3361  1755.0506  0.180614 -461.331659 -461.321312 -461.320368 -461.368016  37.027 -1916.421271 -1928.591808 -1940.446708 -1776.097709
122233  gdb_122234                  C1CC1(CO)OCCO       2.48668    1.200310    0.943750   2.5876   75.66 -0.2485  0.0720  0.3205  1315.5238  0.181378 -461.327020 -461.317271 -461.316327 -461.361694  36.454 -1913.510257 -1926.056044 -1937.910944 -1772.130597
122234  gdb_122235                 CCCCC1(CC1)C#C       2.67194    0.821610    0.697120   0.6878   92.78 -0.2394  0.0565  0.2958  1738.4529  0.203386 -351.121055 -351.110449 -351.109505 -351.157205  39.297 -2193.950304 -2207.737304 -2220.778196 -2040.893956
122235  gdb_122236                 CCCCC1(CC1)C#N       2.73321    0.818710    0.699100   4.0655   87.43 -0.2822  0.0377  0.3199  1713.1403  0.193331 -367.229825 -367.219602 -367.218658 -367.265828  37.053 -2113.600287 -2126.738443 -2139.186339 -1966.829069
122236  gdb_122237                 CCCCC1(CN1)C#C       2.68578    0.830670    0.702150   1.8939   89.14 -0.2428  0.0440  0.2869  1706.8974  0.192149 -367.158781 -367.148363 -367.147419 -367.194811  38.276 -2069.019537 -2082.035329 -2094.483225 -1922.265262
122237  gdb_122238                 CCCCC1(CN1)C#N       2.74639    0.827780    0.704040   4.8779   83.91 -0.2715  0.0239  0.2953  1682.0245  0.181884 -383.266052 -383.255976 -383.255032 -383.301965  36.182 -1987.728884 -2000.070103 -2011.925003 -1847.278564
122238  gdb_122239                 CCCCC1(CO1)C#C       2.72065    0.835370    0.707510   1.6516   85.51 -0.2600  0.0263  0.2862  1682.3230  0.179341 -387.041911 -387.031567 -387.030623 -387.077987  37.541 -2007.953499 -2020.127174 -2031.982074 -1867.965654
122239  gdb_122240                 CCCCC1(CO1)C#N       2.78351    0.832120    0.708990   3.7813   80.44 -0.2971  0.0046  0.3017  1658.1321  0.169031 -403.147226 -403.137220 -403.136275 -403.183183  35.486 -1925.435438 -1936.932030 -1948.193307 -1791.750293
122240  gdb_122241                 CCCNC1(CC1)C#N       2.78942    0.849410    0.724950   4.6615   84.41 -0.2354  0.0315  0.2669  1650.7362  0.181659 -383.263911 -383.253786 -383.252842 -383.299730  36.700 -1986.385387 -1998.695859 -2010.550759 -1845.876082
122241  gdb_122242                 CCCOC1(CC1)C#C       2.73225    0.899500    0.749980   0.8987   86.26 -0.2406  0.0393  0.2798  1610.6596  0.179229 -387.037628 -387.027310 -387.026365 -387.073553  37.766 -2005.265878 -2017.455868 -2029.310140 -1865.183279
122242  gdb_122243                 CCCOC1(CC1)C#N       2.78962    0.895740    0.752000   3.6464   81.06 -0.2722  0.0198  0.2921  1586.3945  0.168976 -403.144582 -403.134607 -403.133663 -403.180368  35.678 -1923.776304 -1935.292349 -1946.554253 -1789.983855
122243  gdb_122244                 CCNCC1(CN1)C#N       2.74499    0.885700    0.745370   5.5280   81.44 -0.2378  0.0254  0.2632  1593.0645  0.170630 -399.302303 -399.292389 -399.291444 -399.338028  35.395 -1861.872541 -1873.426237 -1884.687513 -1727.681624
122244  gdb_122245                 CCNCC1(CO1)C#N       2.76657    0.894160    0.755630   4.4008   77.92 -0.2375  0.0060  0.2435  1563.8739  0.157859 -419.184048 -419.174205 -419.173261 -419.219854  34.656 -1799.937403 -1810.647099 -1821.316007 -1672.534878
122245  gdb_122246                 CCOCC1(CC1)C#C       2.65524    0.921780    0.771370   1.3095   86.57 -0.2407  0.0555  0.2962  1581.3885  0.179402 -387.037605 -387.027228 -387.026283 -387.073758  37.590 -2005.251445 -2017.404412 -2029.258684 -1865.311918
122246  gdb_122247                 CCOCC1(CC1)C#N       2.70944    0.922770    0.776880   4.5387   81.31 -0.2661  0.0363  0.3024  1551.9136  0.169354 -403.146128 -403.136143 -403.135198 -403.182120  35.343 -1924.746433 -1936.256203 -1947.517480 -1791.083251
122247  gdb_122248                 CCOCC1(CN1)C#C       2.15682    1.306810    1.034760   1.5257   81.91 -0.2450  0.0329  0.2779  1264.4208  0.168657 -403.071208 -403.061199 -403.060255 -403.107482  36.411 -1877.733459 -1889.228169 -1900.490073 -1744.247234
122248  gdb_122249                 CCOCC1(CN1)C#N       2.16708    1.324970    1.038430   3.7800   76.64 -0.2740  0.0129  0.2869  1238.0264  0.158457 -419.178079 -419.168445 -419.167501 -419.213927  34.279 -1796.191802 -1807.032647 -1817.701555 -1668.815632
122249  gdb_122250                 CCOCC1(CO1)C#C       2.71591    0.942250    0.777430   2.4134   79.27 -0.2575  0.0260  0.2835  1530.1021  0.155205 -422.956085 -422.945956 -422.945012 -422.992132  35.874 -1817.763679 -1828.294535 -1838.963443 -1690.872574
122250  gdb_122251                 CCOCC1(CO1)C#N       2.49331    1.092980    0.917250   3.9955   73.39 -0.2710 -0.0001  0.2709  1351.0339  0.145198 -439.061521 -439.051845 -439.050900 -439.097139  33.803 -1735.321546 -1745.247484 -1755.322768 -1614.538614
122251  gdb_122252                 COCCC1(CC1)C#C       2.75383    0.861010    0.723850   0.8650   86.17 -0.2420  0.0525  0.2945  1635.8083  0.179657 -387.033697 -387.023338 -387.022394 -387.069646  37.508 -2002.799140 -2014.963402 -2026.818302 -1862.731601
122252  gdb_122253                 COCCC1(CC1)C#N       2.82015    0.857260    0.725390   3.5550   80.86 -0.2604  0.0334  0.2938  1611.4056  0.169544 -403.142003 -403.132013 -403.131069 -403.177833  35.294 -1922.157958 -1933.664591 -1944.926495 -1788.393120
122253  gdb_122254                 COCCC1(CN1)C#C       2.48709    1.056360    0.908480   2.1309   82.36 -0.2391  0.0459  0.2850  1395.9452  0.168712 -403.073333 -403.063301 -403.062357 -403.108972  36.332 -1879.066915 -1890.547193 -1901.809097 -1745.182223
122254  gdb_122255                 COCCC1(CN1)C#N       2.53986    1.052830    0.913150   4.6462   77.05 -0.2653  0.0257  0.2910  1368.7915  0.158483 -419.180895 -419.171224 -419.170280 -419.216358  34.224 -1797.958867 -1808.776495 -1819.445403 -1670.341107
122255  gdb_122256                 COCCC1(CO1)C#C       2.81219    0.874710    0.734280   1.0442   78.90 -0.2532  0.0220  0.2751  1581.5303  0.155575 -422.954183 -422.944075 -422.943131 -422.990114  35.763 -1816.570157 -1827.114190 -1837.783098 -1689.606261
122256  gdb_122257                 COCCC1(CO1)C#N       2.88116    0.870370    0.735080   2.9188   73.86 -0.2643 -0.0001  0.2642  1558.5379  0.145231 -439.058938 -439.049163 -439.048219 -439.094744  33.729 -1733.700690 -1743.564504 -1753.640416 -1613.035730
122257  gdb_122258                 C#CC1(CC1)CCCO       2.71313    0.818940    0.695590   1.7435   85.60 -0.2403  0.0553  0.2956  1669.8145  0.179941 -387.040728 -387.030322 -387.029378 -387.076759  38.027 -2007.211156 -2019.345925 -2031.200825 -1867.195073
122258  gdb_122259                 C1CC1(CCCO)C#N       2.77699    0.815070    0.697500   4.8483   80.24 -0.2703  0.0364  0.3067  1645.1033  0.169839 -403.149141 -403.139109 -403.138165 -403.185038  35.800 -1926.637118 -1938.117395 -1949.379299 -1792.914322
122259  gdb_122260                 OCCCC1(CN1)C#C       2.72811    0.827920    0.700590   3.1274   81.99 -0.2440  0.0433  0.2873  1638.7015  0.168671 -403.078266 -403.068043 -403.067098 -403.114198  37.012 -1882.162417 -1893.522840 -1904.784117 -1748.461585
122260  gdb_122261                 OCCCC1(CN1)C#N       2.79137    0.824040    0.702470   5.8564   76.74 -0.2726  0.0230  0.2956  1614.3992  0.158376 -419.185167 -419.175278 -419.174334 -419.221005  34.928 -1800.639586 -1811.320416 -1821.989324 -1673.257141
122261  gdb_122262                 OCCCC1(CO1)C#C       2.76418    0.833510    0.705540   2.7864   78.33 -0.2612  0.0255  0.2867  1614.1691  0.155874 -422.961342 -422.951194 -422.950249 -422.997302  36.274 -1821.062493 -1831.581427 -1842.249707 -1694.116795
122262  gdb_122263                 OCCCC1(CO1)C#N       2.83043    0.829320    0.707150   4.9601   73.25 -0.2733  0.0036  0.2769  1590.4300  0.145526 -439.066264 -439.056446 -439.055502 -439.102121  34.231 -1738.297821 -1748.134652 -1758.210565 -1617.664864
122263  gdb_122264                 C1CC1(C#N)NCCO       2.81482    0.955740    0.787040   4.5461   77.20 -0.2333  0.0333  0.2665  1466.1889  0.158557 -419.186936 -419.177220 -419.176276 -419.222292  35.142 -1801.749649 -1812.539039 -1823.207947 -1674.064745
122264  gdb_122265                 C#CC1(CC1)OCCO       2.75892    1.019890    0.818160   1.8064   78.76 -0.2485  0.0315  0.2800  1424.4365  0.156260 -422.960226 -422.950423 -422.949479 -422.995667  36.075 -1820.362193 -1831.097617 -1841.766525 -1693.090818
122265  gdb_122266                 C1CC1(C#N)OCCO       2.79676    1.013500    0.818060   2.5869   73.51 -0.2757  0.0121  0.2878  1402.8452  0.145935 -439.066313 -439.056824 -439.055880 -439.101658  34.045 -1738.328569 -1748.371851 -1758.447763 -1617.374327
122266  gdb_122267                 CCCCC1(CC1)C=O       2.65807    0.842210    0.714720   2.7870   87.60 -0.2477 -0.0148  0.2329  1700.5184  0.203814 -388.304246 -388.293823 -388.292879 -388.340341  37.872 -2172.228453 -2186.129659 -2199.170551 -2018.881568
122267  gdb_122268                 CCCCC1(CN1)C=O       2.66888    0.847190    0.716910   2.8850   83.72 -0.2468 -0.0234  0.2234  1674.9215  0.192398 -404.342630 -404.332298 -404.331354 -404.378770  37.061 -2047.710587 -2060.779717 -2073.227613 -1900.769314
122268  gdb_122269                 CCCCC1(CO1)C=O       2.67376    0.851850    0.720720   2.1030   80.33 -0.2573 -0.0368  0.2206  1653.7469  0.179562 -424.223961 -424.213703 -424.212758 -424.260219  36.322 -1985.515660 -1997.742672 -2009.596945 -1845.385997
122269  gdb_122270                 CCCOC1(CC1)C=O       2.69512    0.929720    0.769290   2.7250   81.30 -0.2407 -0.0199  0.2207  1572.6859  0.179589 -424.219985 -424.209830 -424.208886 -424.255897  36.453 -1983.020684 -1995.312330 -2007.167230 -1842.673903
122270  gdb_122271                 CCOCC1(CC1)C=O       3.11348    0.830940    0.737090   3.4315   81.25 -0.2461 -0.0192  0.2269  1628.6247  0.179598 -424.221511 -424.211174 -424.210230 -424.258017  36.262 -1983.978263 -1996.155702 -2008.010602 -1844.004222
122271  gdb_122272                 CCOCC1(CN1)C=O       2.37304    1.111900    0.905980   1.9139   76.77 -0.2487 -0.0281  0.2206  1380.1871  0.168827 -440.258752 -440.248737 -440.247793 -440.295174  35.179 -1858.743154 -1870.233471 -1881.495375 -1725.093777
122272  gdb_122273                 CCOCC1(CO1)C=O       2.70342    0.961130    0.803440   2.5277   74.13 -0.2561 -0.0351  0.2210  1492.4089  0.155421 -460.138078 -460.128040 -460.127095 -460.174315  34.649 -1795.290071 -1805.877403 -1816.545684 -1668.262169
122273  gdb_122274                 COCCC1(CC1)C=O       2.72529    0.886200    0.742120   2.7418   81.04 -0.2475 -0.0184  0.2291  1598.5456  0.180088 -424.216849 -424.206658 -424.205713 -424.252880  36.075 -1981.052816 -1993.321872 -2005.176144 -1840.780709
122274  gdb_122275                 COCCC1(CN1)C=O       2.45941    1.078200    0.889200   2.4899   76.89 -0.2433 -0.0213  0.2220  1389.7050  0.169094 -440.258311 -440.248405 -440.247461 -440.294092  35.040 -1858.466422 -1870.025138 -1881.287042 -1724.414812
122275  gdb_122276                 COCCC1(CO1)C=O       2.75326    0.895150    0.748030   1.6250   73.77 -0.2542 -0.0406  0.2136  1553.1178  0.155822 -460.136020 -460.126005 -460.125061 -460.172142  34.531 -1793.998658 -1804.600422 -1815.269330 -1666.898592
122276  gdb_122277                 C1CC1(CCCO)C=O       2.69277    0.840160    0.713990   3.1080   80.37 -0.2488 -0.0156  0.2332  1631.1955  0.180421 -424.223863 -424.213660 -424.212716 -424.259799  36.580 -1985.454164 -1997.715690 -2009.570590 -1845.122444
122277  gdb_122278                 OCCCC1(CN1)C=O       2.70295    0.844760    0.715860   3.6669   76.51 -0.2478 -0.0243  0.2235  1606.3597  0.168944 -440.262130 -440.252002 -440.251058 -440.298189  35.787 -1860.862879 -1872.282288 -1883.544192 -1726.985717
122278  gdb_122279                 OCCCC1(CO1)C=O       2.71275    0.849420    0.719320   3.0637   73.11 -0.2585 -0.0377  0.2208  1585.5192  0.156097 -460.143359 -460.133306 -460.132361 -460.179488  35.056 -1798.603946 -1809.181866 -1819.850146 -1671.508273
122279  gdb_122280                 C1CC1(C=O)OCCO       2.51612    1.100190    0.844860   2.7600   73.61 -0.2490 -0.0267  0.2222  1380.4728  0.156588 -460.142577 -460.132921 -460.131977 -460.178349  34.766 -1798.113234 -1808.940275 -1819.609183 -1670.793541
122280  gdb_122281                CCCCC12CC(C1)C2       4.45222    0.697900    0.679270   0.2467   94.28 -0.2831  0.0901  0.3732  1822.6725  0.229651 -352.320227 -352.310706 -352.309762 -352.355343  36.418 -2318.589907 -2334.834860 -2349.061744 -2151.513753
122281  gdb_122282                CCCCC12CC(C1)O2       4.56081    0.721860    0.700930   1.6945   87.05 -0.2303  0.0905  0.3208  1744.4338  0.204920 -388.235583 -388.226138 -388.225194 -388.270671  35.553 -2129.141802 -2143.656713 -2156.697605 -1975.163016
122282  gdb_122283                CCCCC12CN(C1)C2       4.61767    0.690550    0.671590   2.0817   90.19 -0.2232  0.0788  0.3020  1812.2928  0.218049 -368.343593 -368.334151 -368.333207 -368.378811  35.602 -2184.648111 -2200.053457 -2213.687345 -2024.013337
122283  gdb_122284                CCCOC12CC(C1)C2       4.69478    0.755440    0.737860   0.9542   87.43 -0.2461  0.0923  0.3385  1683.2565  0.205742 -388.243732 -388.234489 -388.233545 -388.278628  34.937 -2134.255373 -2148.897040 -2161.937932 -1980.156105
122284  gdb_122285                CCCOC12CN(C1)C2       4.88667    0.745990    0.728370   1.9282   83.73 -0.2414  0.0805  0.3219  1674.8760  0.194174 -404.269372 -404.260210 -404.259265 -404.304372  34.080 -2001.740532 -2015.543848 -2027.991116 -1854.083900
122285  gdb_122286                CCOCC12CC(C1)C2       4.40298    0.782120    0.754080   0.9247   88.09 -0.2501  0.0899  0.3400  1647.4942  0.205658 -388.237468 -388.228161 -388.227217 -388.272595  34.743 -2130.324657 -2144.926163 -2157.967055 -1976.370343
122286  gdb_122287                CCOCC12CC(C1)O2       4.56805    0.781620    0.756940   1.4639   80.43 -0.2337  0.0743  0.3081  1604.9959  0.180820 -424.149875 -424.140581 -424.139637 -424.185398  33.898 -1939.026028 -1951.857959 -1963.712859 -1798.435146
122287  gdb_122288                CCOCC12CN(C1)C2       4.55039    0.774780    0.746010   2.6247   84.00 -0.2251  0.0814  0.3065  1635.5342  0.194079 -404.260303 -404.251083 -404.250139 -404.295509  33.930 -1996.049653 -2009.816573 -2022.264469 -1848.522287
122288  gdb_122289                COCCC12CC(C1)C2       4.68823    0.724670    0.707410   0.9235   87.68 -0.2510  0.0905  0.3414  1713.7920  0.205897 -388.232930 -388.223647 -388.222703 -388.267855  34.643 -2127.477021 -2142.093588 -2155.134480 -1973.395951
122289  gdb_122290                COCCC12CC(C1)O2       4.82166    0.749320    0.729950   1.5366   80.40 -0.2341  0.0934  0.3275  1638.3588  0.181160 -424.148035 -424.138818 -424.137874 -424.183013  33.777 -1937.871411 -1950.751661 -1962.606561 -1796.938537
122290  gdb_122291                COCCC12CN(C1)C2       4.88179    0.715940    0.698480   1.6995   83.63 -0.2274  0.0767  0.3042  1704.3931  0.194272 -404.256109 -404.246908 -404.245964 -404.291114  33.832 -1993.417880 -2007.196723 -2019.644619 -1845.764385
122291  gdb_122292                OCCCC12CC(C1)C2       4.56536    0.695530    0.676810   1.4407   87.07 -0.2625  0.0804  0.3429  1749.4119  0.206238 -388.240233 -388.230921 -388.229977 -388.275184  35.146 -2132.059719 -2146.658088 -2159.698980 -1977.994964
122292  gdb_122293                OCCCC12CC(C1)O2       4.69052    0.718550    0.697730   2.4649   79.83 -0.2314  0.0787  0.3101  1673.6642  0.181446 -424.155268 -424.146015 -424.145071 -424.190271  34.296 -1942.410184 -1955.267843 -1967.122743 -1801.492998
122293  gdb_122294                OCCCC12CN(C1)C2       4.73954    0.688030    0.669010   3.0168   83.06 -0.2246  0.0763  0.3009  1738.9664  0.194620 -404.263548 -404.254315 -404.253371 -404.298590  34.335 -1998.085920 -2011.844682 -2024.292578 -1850.455643
122294  gdb_122295                OCCOC12CC(C1)C2       4.19282    0.862660    0.831310   2.0739   79.95 -0.2583  0.0907  0.3490  1471.2213  0.182837 -424.166602 -424.157889 -424.156944 -424.201109  33.190 -1949.522371 -1962.718885 -1974.573158 -1808.293940
122295  gdb_122296                OCCOC12CN(C1)C2       4.35792    0.849170    0.819140   1.1555   76.37 -0.2486  0.0737  0.3223  1463.7016  0.171283 -440.191908 -440.183273 -440.182329 -440.226504  32.340 -1816.797942 -1829.154222 -1840.416126 -1682.002734
122296  gdb_122297                  CCCCC12CC1CC2       4.49954    0.675430    0.650120   0.3044   93.98 -0.2412  0.0873  0.3285  1883.2569  0.229040 -352.340153 -352.330227 -352.329283 -352.375614  37.458 -2331.093651 -2347.084463 -2361.311347 -2164.233988
122297  gdb_122298                  CCCCC12CC1CO2       4.52818    0.704800    0.675790   1.5002   87.08 -0.2282  0.0820  0.3101  1792.7292  0.204981 -388.257963 -388.248301 -388.247357 -388.293230  35.965 -2143.185453 -2157.564195 -2170.605087 -1989.318992
122298  gdb_122299                  CCCCC12CC1OC2       4.72119    0.667060    0.642800   1.9816   86.29 -0.2281  0.0751  0.3031  1845.7804  0.204912 -388.253393 -388.243699 -388.242755 -388.288805  35.934 -2140.317737 -2154.676398 -2167.717290 -1986.542264
122299  gdb_122300                  CCCCC12CCC1O2       4.79344    0.683660    0.661400   1.7579   86.84 -0.2432  0.0851  0.3283  1825.6878  0.204672 -388.266733 -388.256978 -388.256034 -388.302244  36.133 -2148.688707 -2163.009090 -2176.049982 -1994.975358
122300  gdb_122301                  CCCOC12CC1CC2       4.79545    0.733710    0.704110   0.7761   87.29 -0.2398  0.0920  0.3318  1738.8220  0.204819 -388.258692 -388.248971 -388.248027 -388.294190  36.069 -2143.642908 -2157.984626 -2171.025518 -1989.921400
122301  gdb_122302                  CCCOC12CC1OC2       5.08568    0.722800    0.694610   2.2501   79.75 -0.2318  0.0755  0.3073  1704.3550  0.180695 -424.169801 -424.160333 -424.159389 -424.205085  34.568 -1951.529772 -1964.252517 -1976.107417 -1810.788916
122302  gdb_122303                  CCOCC12CC1CC2       4.51297    0.742500    0.714520   1.0367   87.91 -0.2474  0.0839  0.3313  1719.7658  0.205075 -388.257583 -388.247886 -388.246942 -388.293071  35.757 -2142.947000 -2157.303778 -2170.344671 -1989.219218
122303  gdb_122304                  CCOCC12CC1CO2       3.07036    1.118120    0.992590   1.6428   79.58 -0.2377  0.0681  0.3058  1299.9265  0.181284 -424.171226 -424.161962 -424.161018 -424.206329  34.202 -1952.423972 -1965.274729 -1977.129629 -1811.569537
122304  gdb_122305                  CCOCC12CC1OC2       3.85497    0.825850    0.755150   2.6680   80.17 -0.2287  0.0804  0.3091  1590.6585  0.180961 -424.171253 -424.161812 -424.160868 -424.206577  34.238 -1952.440915 -1965.180603 -1977.035503 -1811.725160
122305  gdb_122306                  CCOCC12CCC1N2       3.82780    0.820560    0.753690   0.9221   83.85 -0.2463  0.0898  0.3361  1618.9216  0.193768 -404.302391 -404.292856 -404.291912 -404.337727  34.909 -2022.460252 -2036.029507 -2048.477403 -1875.014462
122306  gdb_122307                  CCOCC12CCC1O2       3.98910    0.806050    0.741690   1.6402   80.18 -0.2484  0.0816  0.3301  1619.1765  0.180677 -424.182670 -424.173147 -424.172203 -424.218141  34.467 -1959.605185 -1972.293417 -1984.148317 -1818.981674
122307  gdb_122308                  CCOCC12CN1CC2       3.84037    0.843450    0.772480   1.7913   83.78 -0.2290  0.0894  0.3184  1589.0206  0.193553 -404.296774 -404.287279 -404.286335 -404.331982  34.844 -2018.935534 -2032.529889 -2044.977785 -1871.409423
122308  gdb_122309                  COCCC12CC1CC2       4.73773    0.702690    0.674390   0.7905   87.32 -0.2461  0.0886  0.3347  1773.5261  0.205335 -388.253104 -388.243436 -388.242491 -388.288388  35.648 -2140.136387 -2154.511363 -2167.551628 -1986.280593
122309  gdb_122310                  COCCC12CC1CO2       4.77801    0.733150    0.700520   1.1123   80.33 -0.2320  0.0791  0.3111  1686.5362  0.181174 -424.170630 -424.161185 -424.160241 -424.205846  34.206 -1952.049977 -1964.787155 -1976.642055 -1811.266450
122310  gdb_122311                  COCCC12CC1OC2       4.99713    0.693320    0.666250   1.8937   79.71 -0.2320  0.0733  0.3053  1736.4831  0.181184 -424.166167 -424.156730 -424.155786 -424.201390  34.132 -1949.249404 -1961.991602 -1973.846502 -1808.470270
122311  gdb_122312                  COCCC12CCC1N2       4.92510    0.706450    0.680000   1.8381   83.78 -0.2490  0.0825  0.3316  1744.5220  0.193994 -404.297532 -404.287985 -404.287041 -404.332880  34.790 -2019.411186 -2032.972910 -2045.420806 -1871.972926
122312  gdb_122313                  COCCC12CCC1O2       5.08654    0.710450    0.685560   1.3059   80.17 -0.2477  0.0852  0.3329  1718.2106  0.180894 -424.179292 -424.169764 -424.168820 -424.214673  34.366 -1957.485460 -1970.170555 -1982.025455 -1816.805472
122313  gdb_122314                  OCCCC12CC1CC2       4.61576    0.672020    0.647070   1.5625   86.71 -0.2434  0.0804  0.3238  1810.1627  0.205607 -388.260068 -388.250347 -388.249403 -388.295411  36.189 -2144.506360 -2158.848078 -2171.888970 -1990.687589
122314  gdb_122315                  OCCCC12CC1CO2       4.65745    0.700500    0.672510   2.5443   79.78 -0.2295  0.0777  0.3072  1721.5995  0.181458 -424.177620 -424.168129 -424.167185 -424.212885  34.725 -1956.436265 -1969.144577 -1980.999477 -1815.683486
122315  gdb_122316                  OCCCC12CC1OC2       4.85030    0.663350    0.639600   2.7320   79.08 -0.2295  0.0741  0.3036  1772.6627  0.181474 -424.173182 -424.163695 -424.162750 -424.208475  34.662 -1953.651380 -1966.362202 -1978.216475 -1812.916172
122316  gdb_122317                  OCCCC12CCC1N2       4.78435    0.676490    0.652660   1.6479   83.17 -0.2467  0.0807  0.3273  1779.9074  0.194249 -404.304876 -404.295270 -404.294326 -404.340322  35.335 -2024.019612 -2037.544313 -2049.992209 -1876.642848
122317  gdb_122318                  OCCCC12CCC1O2       4.92211    0.680690    0.657870   2.7365   79.57 -0.2448  0.0775  0.3223  1753.3446  0.181220 -424.186376 -424.176817 -424.175873 -424.221761  34.872 -1961.930734 -1974.596375 -1986.451276 -1821.253256
122318  gdb_122319                  OCCCC12CN1CC2       4.78755    0.676240    0.651450   1.1846   82.77 -0.2278  0.0769  0.3047  1778.0673  0.194052 -404.299207 -404.289624 -404.288680 -404.334549  35.282 -2020.462263 -2034.001398 -2046.449294 -1873.020239
122319  gdb_122320                  OCCOC12CC1CC2       3.96658    0.862240    0.797520   1.9055   79.76 -0.2494  0.0902  0.3396  1508.1170  0.182005 -424.181509 -424.172361 -424.171417 -424.216365  34.300 -1958.876648 -1971.800195 -1983.655095 -1817.867218
122320  gdb_122321                  OCCOC12CC1OC2       4.18374    0.848700    0.781570   1.7813   72.32 -0.2393  0.0670  0.3064  1478.2512  0.157780 -460.092154 -460.083224 -460.082279 -460.126940  32.837 -1766.472348 -1777.754960 -1788.423240 -1638.533931
122321  gdb_122322                   CCCCC1=CCCC1       4.42624    0.628430    0.596170   0.2434   96.82 -0.2230  0.0358  0.2588  2020.3700  0.229555 -352.386665 -352.376448 -352.375504 -352.422968  37.505 -2360.280350 -2376.088556 -2390.315440 -2193.949049
122322  gdb_122323                   CCCCC1=CCOC1       4.77347    0.624840    0.593540   1.9144   89.81 -0.2237  0.0246  0.2484  1971.5576  0.205340 -388.303520 -388.293432 -388.292488 -388.339953  35.930 -2171.772881 -2185.884303 -2198.925195 -2018.638095
122323  gdb_122324                   CCCCC1=NCCO1       5.38790    0.651520    0.594020   1.0839   84.41 -0.2391  0.0339  0.2730  1932.7749  0.194487 -404.382346 -404.372411 -404.371466 -404.418945  34.823 -2072.632734 -2085.950985 -2098.398254 -1925.979488
122324  gdb_122325                   CCCOC1=NCCN1       5.67430    0.706390    0.642720   1.5630   81.52 -0.2121  0.0645  0.2766  1799.4807  0.183929 -420.431358 -420.421846 -420.420902 -420.466766  34.058 -1954.784034 -1967.478541 -1979.333441 -1813.760799
122325  gdb_122326                   CCOCC1=CCCC1       4.81679    0.692210    0.620580   1.0252   89.94 -0.2236  0.0368  0.2604  1881.3129  0.205411 -388.304170 -388.294192 -388.293248 -388.340169  35.849 -2172.180762 -2186.361210 -2199.402102 -2018.773637
122326  gdb_122327                   CCOCC1=CCOC1       5.17549    0.687880    0.618920   2.2644   82.84 -0.2254  0.0251  0.2505  1827.8541  0.181144 -424.220385 -424.210519 -424.209574 -424.256650  34.285 -1983.271687 -1995.744684 -2007.598956 -1843.146418
122327  gdb_122328                   CCOCC1=NCCO1       4.82309    0.737710    0.684220   0.9662   78.45 -0.2427  0.0196  0.2623  1715.9545  0.170571 -440.293516 -440.283877 -440.282933 -440.329766  33.093 -1880.557877 -1892.284137 -1903.546041 -1746.800568
122328  gdb_122329                   COCCC1=CCCC1       4.70691    0.650000    0.616560   1.0068   89.98 -0.2273  0.0310  0.2583  1908.3847  0.205796 -388.299563 -388.289578 -388.288634 -388.335776  35.721 -2169.289828 -2183.465884 -2196.506776 -2016.016990
122329  gdb_122330                   COCCC1=CCOC1       5.11795    0.645750    0.612710   1.4861   83.05 -0.2272  0.0198  0.2471  1861.3064  0.181599 -424.216167 -424.206328 -424.205384 -424.252405  34.133 -1980.624854 -1993.114794 -2004.969694 -1840.482642
122330  gdb_122331                   COCCC1=NCCO1       5.72591    0.677540    0.617510   1.1619   77.74 -0.2414  0.0299  0.2713  1815.8277  0.170715 -440.295190 -440.285495 -440.284551 -440.331489  33.068 -1881.608327 -1893.299447 -1904.561351 -1747.881766
122331  gdb_122332                 C1CC=C(C1)CCCO       4.55768    0.624980    0.592230   1.3784   89.45 -0.2246  0.0346  0.2592  1947.6693  0.206055 -388.306575 -388.296529 -388.295584 -388.342869  36.269 -2173.689921 -2187.827699 -2200.867963 -2020.467911
122332  gdb_122333                 C1C=C(CO1)CCCO       4.92579    0.621290    0.589570   2.9377   82.45 -0.2249  0.0233  0.2482  1898.5541  0.181861 -424.223206 -424.213309 -424.212365 -424.259533  34.679 -1985.041890 -1997.495434 -2009.350334 -1844.955526
122333  gdb_122334                 C1COC(=N1)CCCO       4.95205    0.663820    0.626900   1.1233   77.50 -0.2397  0.0304  0.2701  1803.7397  0.171249 -440.301479 -440.291784 -440.290840 -440.337780  33.491 -1885.554731 -1897.245851 -1908.507755 -1751.829425
122334  gdb_122335                 C1COC(=N1)NCCO       5.09848    0.764270    0.684250   1.8181   75.19 -0.2096  0.0656  0.2752  1637.5519  0.160461 -456.357824 -456.348448 -456.347503 -456.393541  32.793 -1772.307554 -1783.309669 -1793.977950 -1644.593157
122335  gdb_122336                   OCCOC1=NCCN1       4.87939    0.792010    0.718800   2.0939   73.90 -0.2195  0.0551  0.2746  1584.1848  0.160871 -456.352664 -456.343646 -456.342702 -456.387538  32.470 -1769.069608 -1780.296371 -1790.965279 -1640.826221
122336  gdb_122337                  CC1C(C)C1CCCO       3.10382    0.676620    0.631760   1.3158   89.80 -0.2570  0.0787  0.3357  1904.4721  0.227177 -389.479392 -389.467973 -389.467028 -389.516818  40.898 -2281.791524 -2296.844837 -2311.071094 -2115.908892
122337  gdb_122338                  CC1C(C)C1OCCO       2.49511    0.952010    0.948380   1.8543   82.79 -0.2427  0.0647  0.3074  1452.6863  0.203689 -425.402490 -425.391684 -425.390740 -425.438949  38.833 -2097.201594 -2110.861837 -2123.902729 -1943.827099
122338  gdb_122339                  CC1C(C)N1CCCO       3.19299    0.702610    0.653080   2.2948   86.83 -0.2118  0.0772  0.2890  1835.3079  0.215027 -405.514366 -405.503057 -405.502112 -405.551780  40.177 -2155.133852 -2169.367011 -2183.000272 -1995.621065
122339  gdb_122340                  CC1C(CCCO)N1C       3.33096    0.682250    0.641770   2.6206   86.66 -0.2113  0.0773  0.2886  1857.6571  0.215252 -405.511678 -405.500425 -405.499480 -405.548825  40.059 -2153.447108 -2167.715408 -2181.348668 -1993.766775
122340  gdb_122341                  CC1C(O)C1CCCO       3.33746    0.676230    0.640030   1.2186   82.74 -0.2442  0.0606  0.3048  1846.0838  0.203779 -425.404018 -425.392988 -425.392044 -425.440964  39.483 -2098.160428 -2111.680109 -2124.721001 -1945.091530
122341  gdb_122342                  CC1C(O)C1OCCO       2.54722    0.986630    0.973750   2.5090   75.33 -0.2400  0.0507  0.2907  1377.2090  0.180124 -461.324487 -461.313960 -461.313016 -461.360665  37.596 -1911.920777 -1923.978362 -1935.833262 -1771.484890
122342  gdb_122343                  CCCCC1C(C)C1C       3.05067    0.680410    0.634980   0.0460   97.10 -0.2554  0.0804  0.3358  1977.7068  0.250585 -353.559461 -353.547831 -353.546886 -353.597032  42.172 -2468.368775 -2485.067417 -2500.479665 -2289.462194
122343  gdb_122344                  CCCCC1C(C)C1O       3.27976    0.678650    0.642100   1.2777   90.06 -0.2431  0.0608  0.3039  1922.3996  0.227158 -389.483969 -389.472713 -389.471769 -389.521084  40.775 -2284.663633 -2299.819230 -2314.046114 -2118.585846
122344  gdb_122345                  CCCCC1C(C)N1C       3.20863    0.681840    0.637170   1.3832   93.79 -0.2095  0.0777  0.2872  1945.5783  0.238604 -369.592076 -369.580543 -369.579599 -369.629680  41.356 -2340.230810 -2356.101140 -2370.921020 -2167.722310
122345  gdb_122346                  CCCCC1C(O)C1O       3.35820    0.702540    0.667820   1.9740   82.69 -0.2295  0.0518  0.2813  1816.3781  0.204110 -425.406241 -425.395590 -425.394646 -425.442695  38.949 -2099.555380 -2113.312888 -2126.353780 -1946.177748
122346  gdb_122347                  CCCCN1C(C)C1C       3.14300    0.704180    0.654500   1.2486   94.16 -0.2100  0.0789  0.2890  1912.2002  0.238439 -369.594943 -369.583416 -369.582472 -369.632577  41.451 -2342.029878 -2357.903973 -2372.723853 -2169.540204
122347  gdb_122348                  CCCOC1C(C)C1C       3.04167    0.769970    0.719540   0.8810   90.42 -0.2318  0.0813  0.3130  1775.3670  0.226586 -389.479726 -389.468390 -389.467445 -389.516905  40.530 -2282.001112 -2297.106509 -2311.332765 -2115.963486
122348  gdb_122349                  CCCOC1C(C)C1O       3.28849    0.767920    0.727930   1.9097   83.27 -0.2254  0.0691  0.2945  1721.5172  0.203169 -425.402198 -425.391207 -425.390262 -425.439370  38.998 -2097.018361 -2110.562516 -2123.602780 -1944.091280
122349  gdb_122350                  CCCOC1C(O)C1O       3.22681    0.824780    0.786280   1.6027   75.52 -0.2286  0.0605  0.2891  1582.7415  0.180433 -461.326509 -461.316331 -461.315387 -461.362450  36.925 -1913.189600 -1925.466186 -1937.321086 -1772.604993
122350  gdb_122351                  CCOCC1C(C)C1C       3.11777    0.764710    0.705260   0.8325   90.87 -0.2454  0.0807  0.3261  1784.0616  0.226776 -389.477443 -389.466100 -389.465156 -389.514795  40.422 -2280.568509 -2295.669513 -2309.896397 -2114.639442
122351  gdb_122352                  CCOCC1C(C)C1O       3.38720    0.734700    0.689930   1.6753   84.00 -0.2418  0.0710  0.3128  1782.1711  0.203251 -425.401028 -425.390043 -425.389099 -425.438064  39.053 -2096.284176 -2109.832095 -2122.872987 -1943.271754
122352  gdb_122353                  CCOCC1C(C)N1C       3.34055    0.770040    0.716220   2.1510   87.74 -0.2135  0.0775  0.2910  1741.6163  0.214672 -405.509491 -405.498223 -405.497279 -405.546822  39.657 -2152.074746 -2166.333633 -2179.967521 -1992.509875
122353  gdb_122354                  CCOCC1C(O)C1O       3.55151    0.729900    0.691790   2.2689   76.67 -0.2335  0.0510  0.2845  1729.3429  0.179975 -461.322928 -461.312467 -461.311523 -461.359602  37.322 -1910.942490 -1923.041491 -1934.896391 -1770.817848
122354  gdb_122355                  COCCC1C(C)C1C       3.11936    0.711600    0.662610   0.9891   90.61 -0.2492  0.0801  0.3292  1862.5760  0.226839 -389.472684 -389.461299 -389.460355 -389.510109  40.378 -2277.582194 -2292.656842 -2306.883726 -2111.698934
122355  gdb_122356                  COCCC1C(C)C1O       3.09825    0.955730    0.846220   2.9780   83.18 -0.2366  0.0776  0.3142  1493.1633  0.204442 -425.403586 -425.393112 -425.392168 -425.439372  38.117 -2097.889344 -2111.757920 -2124.798812 -1944.092535
122356  gdb_122357                  COCCC1C(C)N1C       3.28540    0.714110    0.665840   1.4772   87.32 -0.2128  0.0789  0.2917  1828.5528  0.214896 -405.504826 -405.493560 -405.492616 -405.542202  39.547 -2149.147416 -2163.407559 -2177.041447 -1989.610783
122357  gdb_122358                  COCCC1C(O)C1O       3.03851    1.003520    0.884030   3.8239   75.54 -0.2267  0.0718  0.2985  1398.7533  0.181526 -461.329515 -461.319751 -461.318807 -461.364542  36.051 -1915.075892 -1927.612267 -1939.467167 -1773.917742
122358  gdb_122359                  COCCN1C(C)C1C       3.09823    0.907630    0.798420   0.7874   87.57 -0.2098  0.0894  0.2993  1577.1093  0.215091 -405.508710 -405.497697 -405.496753 -405.545229  39.440 -2151.584661 -2166.003563 -2179.637451 -1991.510253
122359  gdb_122360                  OCCCC1C(O)C1O       3.42837    0.698280    0.664350   1.0122   75.41 -0.2314  0.0505  0.2819  1744.7345  0.180690 -461.326171 -461.315731 -461.314787 -461.362488  37.679 -1912.977502 -1925.089680 -1936.944580 -1772.628839
122360  gdb_122361                  OCCOC1C(O)C1O       2.66204    1.224160    1.022130   2.4130   68.12 -0.2331  0.0477  0.2808  1218.4157  0.158076 -497.251396 -497.242177 -497.241233 -497.285742  34.475 -1729.722283 -1740.822918 -1751.491826 -1601.251738
122361  gdb_122362                  CCCCC1C2CC1C2       4.90925    0.648070    0.639590   0.1426   94.48 -0.2853  0.0916  0.3769  1916.8382  0.229957 -352.312664 -352.303211 -352.302267 -352.347905  36.026 -2313.844056 -2330.131680 -2344.358564 -2146.846341
122362  gdb_122363                  CCCCC1C2CC1O2       5.08091    0.639310    0.631500   2.0948   86.64 -0.2324  0.0822  0.3146  1886.4619  0.205227 -388.224474 -388.215091 -388.214147 -388.259797  35.082 -2122.170805 -2136.724621 -2149.765513 -1968.339483
122363  gdb_122364                  CCCOC1C2CC1C2       5.28156    0.710140    0.702160   0.9069   87.72 -0.2467  0.0925  0.3392  1751.9678  0.205922 -388.237665 -388.228456 -388.227512 -388.272732  34.477 -2130.448276 -2145.111279 -2158.152171 -1976.456312
122364  gdb_122365                  CCCOC1C2CC1O2       5.50561    0.696870    0.687830   2.0211   80.15 -0.2362  0.0781  0.3143  1730.7055  0.181180 -424.148163 -424.139015 -424.138071 -424.183317  33.524 -1937.951732 -1950.875280 -1962.730180 -1797.129300
122365  gdb_122366                  CCOCC1C2CC1C2       4.88301    0.716870    0.702860   0.8652   88.25 -0.2483  0.0907  0.3390  1744.8615  0.206017 -388.230335 -388.221132 -388.220188 -388.265527  34.326 -2125.848635 -2140.515403 -2153.556295 -1971.935110
122366  gdb_122367                  CCOCC1C2CC1O2       5.02562    0.709890    0.697110   2.6775   80.44 -0.2353  0.0822  0.3175  1709.0993  0.181313 -424.141308 -424.132189 -424.131244 -424.176528  33.362 -1933.650158 -1946.591904 -1958.446176 -1792.869142
122367  gdb_122368                  CCOCC1C2CN1C2       3.23562    1.046720    0.928520   1.7603   83.70 -0.2321  0.0858  0.3179  1366.2489  0.194686 -404.251193 -404.242298 -404.241354 -404.285927  33.523 -1990.333046 -2004.303907 -2016.751803 -1842.509496
122368  gdb_122369                  COCCC1C2CC1C2       5.19737    0.672250    0.664860   0.9561   87.88 -0.2504  0.0922  0.3426  1805.1457  0.206188 -388.225621 -388.216395 -388.215451 -388.260807  34.243 -2122.890557 -2137.542893 -2150.583785 -1968.973267
122369  gdb_122370                  COCCC1C2CC1O2       5.40911    0.661940    0.654730   1.6346   80.11 -0.2359  0.0821  0.3180  1777.1554  0.181498 -424.137168 -424.128028 -424.127084 -424.172335  33.283 -1931.052271 -1943.980839 -1955.835739 -1790.237996
122370  gdb_122371                  OCCCC1C2CC1C2       5.05610    0.644180    0.635450   1.3773   87.19 -0.2621  0.0808  0.3428  1843.8649  0.206543 -388.232658 -388.223420 -388.222476 -388.267734  34.758 -2127.306338 -2141.951143 -2154.992035 -1973.320022
122371  gdb_122372                  OCCCC1C2CC1O2       5.23142    0.635720    0.627740   3.1020   79.41 -0.2338  0.0760  0.3097  1812.4048  0.181816 -424.144299 -424.135135 -424.134191 -424.179404  33.807 -1935.527038 -1948.440545 -1960.295445 -1794.673857
122372  gdb_122373                  OCCCC1C2CN1C2       5.06454    0.669670    0.659620   2.6443   83.78 -0.2249  0.0803  0.3052  1771.2138  0.194979 -404.257586 -404.248461 -404.247517 -404.292612  33.938 -1994.344711 -2008.171245 -2020.619141 -1846.704394
122373  gdb_122374                  OCCOC1C2CC1C2       4.32704    0.862070    0.809780   2.0486   80.06 -0.2580  0.0820  0.3400  1486.4630  0.183021 -424.160161 -424.151468 -424.150524 -424.194772  32.784 -1945.480585 -1958.689650 -1970.544550 -1804.317416
122374  gdb_122375                  OCCOC1C2CC1O2       4.43812    0.846370    0.792760   0.6809   72.58 -0.2440  0.0669  0.3109  1463.0087  0.158207 -460.070183 -460.061535 -460.060590 -460.104930  31.865 -1752.685348 -1764.144917 -1774.813198 -1624.722457
122375  gdb_122376                  CCCCC1C2CCC12       4.10073    0.679840    0.667620   0.1764   93.28 -0.2464  0.0868  0.3332  1863.9109  0.229384 -352.334795 -352.324955 -352.324010 -352.370476  37.038 -2327.731458 -2343.776235 -2358.002492 -2161.009847
122376  gdb_122377                  CCCCC1C2COC12       4.41292    0.677380    0.663950   1.5663   86.30 -0.2318  0.0787  0.3105  1827.2934  0.205414 -388.250362 -388.240777 -388.239833 -388.286002  35.401 -2138.415758 -2152.842817 -2165.883709 -1984.783357
122377  gdb_122378                  CCCOC1C2CCC12       4.01833    0.783880    0.760770   0.9424   86.44 -0.2370  0.0867  0.3237  1654.1206  0.205417 -388.256166 -388.246566 -388.245622 -388.291700  35.409 -2142.057820 -2156.475467 -2169.516359 -1988.358903
122378  gdb_122379                  CCCOC1C2COC12       4.01631    0.826150    0.791470   1.2773   79.26 -0.2263  0.0711  0.2974  1562.5011  0.181364 -424.168546 -424.159227 -424.158282 -424.203895  33.783 -1950.742248 -1963.558492 -1975.412765 -1810.042180
122379  gdb_122380                  CCOCC1C2CCC12       4.14390    0.752120    0.736580   0.7469   87.07 -0.2463  0.0861  0.3325  1693.8149  0.205579 -388.252082 -388.242527 -388.241583 -388.287620  35.287 -2139.495073 -2153.940958 -2166.981850 -1985.798666
122380  gdb_122381                  CCOCC1C2CCN12       4.58472    0.721990    0.717300   2.0264   83.35 -0.2273  0.0790  0.3063  1710.9018  0.193908 -404.288013 -404.278557 -404.277613 -404.323586  34.463 -2013.437928 -2027.056755 -2039.504651 -1866.140857
122381  gdb_122382                  CCOCC1C2COC12       4.55652    0.737200    0.724170   1.6745   80.04 -0.2357  0.0800  0.3156  1674.0330  0.181438 -424.167211 -424.157882 -424.156937 -424.202622  33.727 -1949.904524 -1962.714493 -1974.568765 -1809.243361
122382  gdb_122383                  COCCC1C2CCC12       4.24546    0.712290    0.697590   1.1161   86.73 -0.2481  0.0874  0.3356  1748.1229  0.205673 -388.247847 -388.238265 -388.237320 -388.283332  35.228 -2136.837572 -2151.266514 -2164.306779 -1983.107908
122383  gdb_122384                  COCCC1C2COC12       4.54574    0.712880    0.696430   1.8399   79.71 -0.2345  0.0762  0.3108  1706.4985  0.181689 -424.163052 -424.153725 -424.152781 -424.198474  33.591 -1947.294714 -1960.105938 -1971.960838 -1806.640454
122384  gdb_122385                  COCCN1C2CCC12       4.20989    0.767060    0.762490   1.1003   83.12 -0.2352  0.0867  0.3219  1620.7309  0.193956 -404.281255 -404.271868 -404.270924 -404.316768  34.346 -2009.197222 -2022.859348 -2035.307244 -1861.862501
122385  gdb_122386                  OCCCC1C2CCC12       4.20883    0.674910    0.663450   1.2145   86.01 -0.2482  0.0814  0.3296  1792.9568  0.206045 -388.254684 -388.245078 -388.244134 -388.290148  35.735 -2141.127851 -2155.541733 -2168.582625 -1987.385009
122386  gdb_122387                  OCCCC1C2CCN12       4.28003    0.701230    0.687310   2.9362   82.22 -0.2243  0.0777  0.3020  1720.6650  0.194369 -404.292093 -404.282618 -404.281674 -404.327488  34.891 -2015.998164 -2029.605069 -2042.052965 -1868.589398
122387  gdb_122388                  OCCCC1C2COC12       4.55287    0.671310    0.658390   1.8815   78.99 -0.2334  0.0769  0.3103  1757.6956  0.181991 -424.170278 -424.160902 -424.159958 -424.205669  34.138 -1951.829094 -1964.609570 -1976.464470 -1811.155381
122388  gdb_122389                  OCCCN1C2CCC12       4.32032    0.707680    0.695720   1.9876   82.99 -0.2313  0.0799  0.3113  1709.9323  0.194014 -404.290761 -404.281291 -404.280347 -404.326246  34.905 -2015.162322 -2028.772365 -2041.220261 -1867.810031
122389  gdb_122390                  OCCOC1C2CCC12       3.07740    1.100490    0.958640   1.9541   78.77 -0.2475  0.0704  0.3180  1310.7757  0.182881 -424.179276 -424.170387 -424.169443 -424.213471  33.547 -1957.475420 -1970.561493 -1982.416393 -1816.051207
122390  gdb_122391                  OCCOC1C2COC12       3.04605    1.210150    1.030430   3.1361   71.59 -0.2421  0.0641  0.3062  1205.9703  0.159039 -460.090922 -460.082459 -460.081514 -460.124661  31.668 -1765.699257 -1777.274915 -1787.943196 -1637.103838
122391  gdb_122392                 CCCCC1CC(=N)O1       4.82476    0.622780    0.585720   2.8958   85.31 -0.2587  0.0311  0.2898  1965.0425  0.193526 -404.364253 -404.354356 -404.353412 -404.400259  35.834 -2061.279214 -2074.621310 -2087.069206 -1914.253855
122392  gdb_122393                 CCCCC1CC(=O)C1       5.69755    0.560840    0.532440   3.0221   87.53 -0.2387 -0.0158  0.2229  2110.7044  0.203795 -388.312475 -388.302217 -388.301272 -388.349026  37.216 -2177.392224 -2191.396970 -2204.437234 -2024.331484
122393  gdb_122394                 CCCCC1CC(=O)N1       5.12573    0.592510    0.560830   3.9851   84.52 -0.2455  0.0384  0.2840  2019.7467  0.193512 -404.385337 -404.375266 -404.374321 -404.421468  36.378 -2074.509613 -2087.742523 -2100.189792 -1927.562693
122394  gdb_122395                 CCCCC1CC(=O)O1       4.85752    0.621750    0.585250   4.1394   80.19 -0.2727  0.0134  0.2860  1938.7085  0.181531 -424.269259 -424.259544 -424.258600 -424.305100  34.816 -2013.940562 -2026.508313 -2038.363213 -1873.549229
122395  gdb_122396                 CCCCN1CC(=O)C1       6.18705    0.580980    0.550200   2.7576   84.88 -0.2286 -0.0222  0.2064  2032.7670  0.192213 -404.344473 -404.334446 -404.333502 -404.380458  36.071 -2048.867086 -2062.127606 -2074.575502 -1901.828549
122396  gdb_122397                 CCCOC1CC(=O)C1       6.31340    0.600530    0.573100   3.1273   81.10 -0.2409 -0.0198  0.2211  1957.9139  0.179633 -424.232442 -424.222431 -424.221487 -424.268742  35.753 -1990.837563 -2003.219571 -2015.074471 -1850.734257
122397  gdb_122398                 CCOCC1CC(=N)O1       3.95657    0.798110    0.699420   1.6142   78.23 -0.2529  0.0252  0.2781  1638.0272  0.169676 -440.279146 -440.269549 -440.268604 -440.314949  34.199 -1871.540572 -1883.293188 -1894.554465 -1737.502768
122398  gdb_122399                 CCOCC1CC(=O)C1       5.45013    0.624620    0.586310   3.2831   81.21 -0.2406 -0.0179  0.2227  1910.1708  0.179766 -424.231077 -424.221026 -424.220082 -424.267822  35.571 -1989.981014 -2002.337921 -2014.192821 -1850.156948
122399  gdb_122400                 CCOCC1CC(=O)N1       4.87965    0.667260    0.623290   4.1539   78.09 -0.2481  0.0383  0.2864  1814.7309  0.169569 -440.303770 -440.293934 -440.292990 -440.340013  34.677 -1886.992354 -1898.594995 -1909.856899 -1753.230653
122400  gdb_122401                 CCOCC1CC(=O)O1       5.97973    0.638550    0.612580   4.1831   73.41 -0.2709  0.0105  0.2814  1821.5661  0.157577 -460.184852 -460.175355 -460.174411 -460.220658  33.146 -1824.641177 -1835.567991 -1846.236900 -1697.342819
122401  gdb_122402                 COCCC1CC(=N)O1       5.16849    0.642250    0.605020   2.7076   78.69 -0.2590  0.0284  0.2874  1857.2150  0.169767 -440.276349 -440.266699 -440.265755 -440.312154  34.056 -1869.785430 -1881.504788 -1892.766692 -1735.748880
122402  gdb_122403                 COCCC1CC(=O)C1       6.14129    0.577540    0.549090   2.9031   80.98 -0.2414 -0.0183  0.2231  1998.2148  0.180035 -424.224964 -424.214948 -424.214003 -424.261328  35.431 -1986.145051 -1998.523921 -2010.378194 -1846.081905
122403  gdb_122404                 COCCC1CC(=O)N1       5.54980    0.608650    0.577700   4.0026   78.00 -0.2485  0.0355  0.2840  1913.2766  0.169667 -440.297348 -440.287495 -440.286550 -440.333404  34.619 -1882.962491 -1894.554465 -1905.815742 -1749.083446
122404  gdb_122405                 COCCC1CC(=O)O1       5.20248    0.641390    0.604610   3.6984   73.60 -0.2613  0.0104  0.2717  1830.6375  0.157771 -460.181282 -460.171811 -460.170867 -460.216930  33.038 -1822.400970 -1833.344100 -1844.013008 -1695.003465
122405  gdb_122406                 COCCN1CC(=O)C1       3.93708    0.801750    0.690720   3.5558   78.02 -0.2274 -0.0181  0.2092  1624.1676  0.168532 -440.258220 -440.248548 -440.247604 -440.293782  34.247 -1858.409319 -1870.114872 -1881.376776 -1724.220284
122406  gdb_122407                 OCCCC1CC(=N)O1       4.92528    0.616740    0.580250   1.3089   77.80 -0.2624  0.0273  0.2897  1894.0660  0.170267 -440.284369 -440.274757 -440.273812 -440.320089  34.502 -1874.818052 -1886.561255 -1897.822532 -1740.728164
122407  gdb_122408                 C1C(CC1=O)CCCO       5.86675    0.557420    0.529520   3.5752   80.23 -0.2397 -0.0169  0.2228  2033.4844  0.180355 -424.232354 -424.222297 -424.221353 -424.268794  35.951 -1990.782343 -2003.135485 -2014.990385 -1850.766887
122408  gdb_122409                 OCCCC1CC(=O)N1       5.28058    0.588880    0.557730   4.2759   77.25 -0.2466  0.0373  0.2838  1944.1246  0.170087 -440.305247 -440.295390 -440.294446 -440.341224  35.096 -1887.919185 -1899.508649 -1910.770553 -1753.990566
122409  gdb_122410                 OCCCC1CC(=O)O1       5.03301    0.616210    0.581370   4.8009   72.91 -0.2711  0.0121  0.2832  1866.9826  0.158071 -460.188701 -460.179188 -460.178244 -460.224406  33.550 -1827.056459 -1837.973233 -1848.642142 -1699.694723
122410  gdb_122411                 C1C(=O)CN1CCCO       6.36186    0.578300    0.547400   3.5661   77.59 -0.2305 -0.0232  0.2073  1955.7492  0.168698 -440.263900 -440.254049 -440.253105 -440.299868  34.829 -1861.973570 -1873.566799 -1884.828703 -1728.039304
122411  gdb_122412                 C1C(CC1=O)OCCO       4.43543    0.703250    0.688870   2.6345   73.47 -0.2474 -0.0262  0.2212  1657.2727  0.156777 -460.154599 -460.145141 -460.144196 -460.190410  34.025 -1805.657148 -1816.608435 -1827.276715 -1678.361927
122412  gdb_122413                  CC1CC(C1)OCCO       5.02715    0.659430    0.624020   2.3255   83.41 -0.2540  0.0788  0.3328  1865.4493  0.204583 -425.408519 -425.398322 -425.397378 -425.444885  37.209 -2100.984846 -2115.027242 -2128.068134 -1947.551993
122413  gdb_122414                  CC1CC(CCCO)C1       5.07986    0.542060    0.521390   1.2408   90.54 -0.2611  0.0814  0.3425  2202.1562  0.228066 -389.485577 -389.474838 -389.473893 -389.522268  39.251 -2285.672667 -2301.152687 -2315.378943 -2119.328816
122414  gdb_122415                  CC1CC(CCCO)O1       4.16067    0.614860    0.587350   2.5201   83.37 -0.2408  0.0816  0.3224  1977.5286  0.204190 -425.414010 -425.403495 -425.402551 -425.450868  37.620 -2104.430498 -2118.273346 -2131.314238 -1951.306379
122415  gdb_122416                  CCCCC1CC(C)C1       4.93592    0.545950    0.524870   0.1107   97.83 -0.2770  0.0886  0.3656  2279.4451  0.251471 -353.565529 -353.554581 -353.553637 -353.602365  40.523 -2472.176500 -2489.303103 -2504.715979 -2292.808699
122416  gdb_122417                  CCCCC1CC(C)O1       4.03062    0.621140    0.592030   1.4784   90.63 -0.2394  0.0920  0.3314  2048.0053  0.227689 -389.494219 -389.483518 -389.482574 -389.531127  38.865 -2291.095600 -2306.599465 -2320.826349 -2124.887919
122417  gdb_122418                  CCCCC1CC(O)C1       5.05436    0.545070    0.523310   1.3718   90.52 -0.2519  0.0787  0.3306  2209.3372  0.227983 -389.489971 -389.479286 -389.478342 -389.526571  39.328 -2288.429942 -2303.943847 -2318.170731 -2122.028988
122418  gdb_122419                  CCCOC1CC(C)C1       5.34314    0.583760    0.565760   0.9171   91.31 -0.2415  0.0881  0.3296  2120.5640  0.227457 -389.487061 -389.476347 -389.475403 -389.523829  38.996 -2286.603890 -2302.099598 -2316.326482 -2120.308358
122419  gdb_122420                  CCCOC1CC(O)C1       3.55000    0.756810    0.715740   2.4084   83.29 -0.2477  0.0795  0.3271  1721.6935  0.204483 -425.409882 -425.399793 -425.398849 -425.445771  37.249 -2101.840140 -2115.950308 -2128.991200 -1948.107966
122420  gdb_122421                  CCCOC1CN(C1)C       5.53208    0.609100    0.591160   1.3979   88.68 -0.2065  0.0892  0.2958  2028.3634  0.215553 -405.517259 -405.506633 -405.505689 -405.553951  37.937 -2156.949236 -2171.610984 -2185.244872 -1996.983387
122421  gdb_122422                  CCOCC1CC(C)C1       4.93210    0.597680    0.570030   0.7516   91.51 -0.2478  0.0908  0.3385  2091.3956  0.227543 -389.483952 -389.473235 -389.472290 -389.520788  38.838 -2284.652965 -2300.146790 -2314.373046 -2118.400103
122422  gdb_122423                  CCOCC1CC(C)O1       4.68135    0.634230    0.624210   1.2766   83.79 -0.2432  0.0819  0.3251  1933.8654  0.203669 -425.410419 -425.399911 -425.398967 -425.447452  37.222 -2102.177113 -2116.024354 -2129.065246 -1949.162808
122423  gdb_122424                  CCOCC1CC(O)C1       5.05844    0.596750    0.568290   1.5849   84.27 -0.2489  0.0776  0.3266  2023.4173  0.204049 -425.408393 -425.397948 -425.397004 -425.444969  37.636 -2100.905780 -2114.792554 -2127.833446 -1947.604703
122424  gdb_122425                  CN1CC(C1)OCCO       5.11225    0.660610    0.627160   1.7872   80.86 -0.2178  0.0755  0.2933  1838.7559  0.193012 -441.441959 -441.431937 -441.430992 -441.478035  36.092 -1973.364575 -1986.627606 -1999.074874 -1826.127119
122425  gdb_122426                  COCCC1CC(C)C1       5.26396    0.561610    0.541060   1.0858   91.26 -0.2492  0.0867  0.3360  2164.6944  0.227735 -389.478354 -389.467651 -389.466706 -389.515038  38.728 -2281.140170 -2296.642779 -2310.869036 -2114.791926
122426  gdb_122427                  COCCC1CC(C)O1       4.26685    0.640260    0.611070   1.0918   84.00 -0.2434  0.0903  0.3337  1940.5947  0.203895 -425.406824 -425.396351 -425.395407 -425.443656  37.099 -2099.921218 -2113.790422 -2126.831314 -1946.780784
122427  gdb_122428                  COCCC1CC(O)C1       5.40917    0.560450    0.539110   1.6406   83.95 -0.2502  0.0764  0.3265  2095.5965  0.204213 -425.402712 -425.392258 -425.391314 -425.439206  37.544 -2097.340901 -2111.222028 -2124.262920 -1943.988369
122428  gdb_122429                  COCCN1CC(C1)O       3.48108    0.804780    0.709870   2.2767   80.60 -0.2170  0.0832  0.3003  1654.3430  0.192769 -441.438183 -441.428093 -441.427149 -441.474236  36.211 -1970.995101 -1984.215461 -1996.663357 -1823.743212
122429  gdb_122430                  OCCCC1CC(O)C1       5.20982    0.540840    0.519670   1.9192   83.24 -0.2531  0.0773  0.3304  2132.6343  0.204570 -425.409977 -425.399500 -425.398556 -425.446431  38.058 -2101.899754 -2115.766448 -2128.807340 -1948.522122
122430  gdb_122431                  C1C(CN1CCCO)O       5.22269    0.581640    0.555680   2.6446   80.24 -0.2201  0.0773  0.2974  1997.5014  0.193143 -441.444265 -441.434079 -441.433135 -441.480363  36.721 -1974.811611 -1987.971730 -2000.419626 -1827.587960
122431  gdb_122432                  OCCOC1CC(O)C1       3.96495    0.690320    0.664530   1.3132   75.94 -0.2579  0.0741  0.3320  1744.6634  0.181187 -461.333958 -461.324112 -461.323167 -461.369944  36.019 -1917.863914 -1930.348833 -1942.203106 -1777.307546
122432  gdb_122433                  CC1(C)CC1CCCO       4.29489    0.583370    0.559790   1.3936   90.74 -0.2564  0.0810  0.3373  2088.9896  0.226639 -389.484279 -389.472943 -389.471999 -389.521306  41.245 -2284.858160 -2299.963557 -2314.190441 -2118.725153
122433  gdb_122434                  CC1(C)CC1OCCO       3.09814    0.866990    0.822180   1.9582   83.18 -0.2422  0.0767  0.3189  1550.1730  0.203297 -425.406275 -425.395664 -425.394720 -425.442199  39.151 -2099.576716 -2113.359323 -2126.400215 -1945.866503
122434  gdb_122435                  CC1(CN1CCCO)C       4.33627    0.612520    0.587380   2.2094   87.68 -0.2203  0.0804  0.3006  1993.6511  0.214568 -405.520526 -405.509284 -405.508340 -405.557551  40.466 -2158.999308 -2173.274510 -2186.908398 -1999.242419
122435  gdb_122436                  CC1(C)OC1CCCO       4.62710    0.595670    0.569920   2.7979   83.71 -0.2551  0.0790  0.3342  2022.0879  0.202390 -425.415590 -425.404412 -425.403468 -425.452718  39.814 -2105.421962 -2118.848772 -2131.889664 -1952.467271
122436  gdb_122437                  CC1(O)CC1CCCO       4.42141    0.581510    0.558530   2.0195   83.44 -0.2465  0.0775  0.3240  2031.8748  0.202901 -425.409165 -425.398126 -425.397182 -425.445887  40.130 -2101.390217 -2114.904250 -2127.945142 -1948.180757
122437  gdb_122438                  CC1(O)CC1OCCO       3.13386    0.876380    0.827320   1.6487   76.05 -0.2438  0.0729  0.3167  1489.6636  0.179528 -461.330384 -461.320041 -461.319097 -461.366071  38.072 -1915.621197 -1927.794244 -1939.649144 -1774.877204
122438  gdb_122439                  CCCCC1CC1(C)C       4.19991    0.587330    0.563690   0.1043   98.10 -0.2539  0.0882  0.3421  2166.0666  0.250081 -353.564346 -353.552820 -353.551876 -353.601419  42.508 -2471.434156 -2488.198059 -2503.610935 -2292.215076
122439  gdb_122440                  CCCCC1CC1(C)O       4.32074    0.585500    0.562440   1.2722   90.77 -0.2450  0.0792  0.3242  2109.2033  0.226320 -389.489319 -389.478072 -389.477128 -389.526171  41.404 -2288.020806 -2303.182051 -2317.408935 -2121.777984
122440  gdb_122441                  CCCCC1OC1(C)C       4.50278    0.600760    0.575360   1.6959   91.05 -0.2536  0.0909  0.3445  2094.3525  0.225813 -389.495957 -389.484567 -389.483623 -389.533267  41.086 -2292.186211 -2307.257722 -2321.484606 -2126.230788
122441  gdb_122442                  CCCCN1CC1(C)C       4.23632    0.616380    0.591220   1.0591   95.03 -0.2185  0.0867  0.3052  2069.8384  0.238001 -369.601122 -369.589674 -369.588730 -369.638291  41.737 -2345.907256 -2361.830924 -2376.650804 -2173.125790
122442  gdb_122443                  CCCOC1CC1(C)C       4.29860    0.659180    0.628840   0.8395   91.50 -0.2388  0.0916  0.3304  1954.0292  0.225936 -389.483928 -389.472628 -389.471683 -389.520883  41.004 -2284.637905 -2299.765892 -2313.992148 -2118.459716
122443  gdb_122444                  CCCOC1CC1(C)O       3.41363    0.726950    0.695370   0.7839   83.69 -0.2336  0.0798  0.3134  1774.9645  0.202318 -425.407798 -425.396856 -425.395911 -425.444379  39.830 -2100.532412 -2114.107314 -2127.147578 -1947.234473
122444  gdb_122445                  CCOCC1CC1(C)C       4.27860    0.638210    0.610290   0.9257   91.89 -0.2462  0.0862  0.3323  1996.0815  0.226185 -389.481747 -389.470491 -389.469547 -389.518690  40.797 -2283.269308 -2298.424905 -2312.651789 -2117.083589
122445  gdb_122446                  CCOCC1CC1(C)O       4.41156    0.636890    0.609770   1.6884   84.61 -0.2480  0.0760  0.3241  1938.7073  0.202402 -425.406393 -425.395412 -425.394468 -425.443154  39.692 -2099.650762 -2113.201191 -2126.242083 -1946.465775
122446  gdb_122447                  CCOCC1NC1(C)C       4.42380    0.637580    0.607010   1.4202   88.43 -0.2393  0.0789  0.3181  1984.3100  0.214749 -405.526622 -405.515449 -405.514505 -405.563757  40.018 -2162.824603 -2177.143103 -2190.776991 -2003.136740
122447  gdb_122448                  CCOCC1OC1(C)C       4.58086    0.640870    0.608550   2.3584   84.67 -0.2511  0.0874  0.3385  1961.6577  0.201661 -425.411536 -425.400356 -425.399412 -425.448740  39.490 -2102.878040 -2116.303595 -2129.344487 -1949.971040
122448  gdb_122449                  COCCC1CC1(C)C       4.34642    0.610670    0.585930   0.9234   91.49 -0.2491  0.0880  0.3371  2044.3248  0.226322 -389.477462 -389.466163 -389.465219 -389.514467  40.725 -2280.580432 -2295.709046 -2309.935930 -2114.433619
122449  gdb_122450                  COCCC1CC1(C)O       4.47316    0.608760    0.584480   1.4471   84.17 -0.2467  0.0775  0.3242  1988.2155  0.202581 -425.402327 -425.391321 -425.390376 -425.439045  39.609 -2097.099310 -2110.634052 -2123.674316 -1943.887340
122450  gdb_122451                  COCCC1OC1(C)C       4.69172    0.624130    0.597400   1.0782   84.38 -0.2522  0.0912  0.3433  1975.3030  0.202123 -425.408624 -425.397492 -425.396547 -425.445747  39.275 -2101.050734 -2114.506410 -2127.546674 -1948.092905
122451  gdb_122452                  CC1(CN1CCOC)C       4.35596    0.641130    0.614990   0.7004   88.28 -0.2229  0.0869  0.3098  1953.0798  0.214286 -405.513542 -405.502348 -405.501404 -405.550483  39.951 -2154.616785 -2168.922108 -2182.555996 -1994.807185
122452  gdb_122453                   CCCCC1CC1C#C       3.39561    0.663440    0.591270   0.8523   93.41 -0.2392  0.0515  0.2907  1961.0171  0.203660 -351.120871 -351.110251 -351.109307 -351.157522  38.888 -2193.834842 -2207.613058 -2220.653950 -2041.092877
122453  gdb_122454                   CCCCC1CC1C#N       3.46874    0.662700    0.592370   4.1943   88.05 -0.2835  0.0322  0.3158  1929.9100  0.193529 -367.229566 -367.219327 -367.218383 -367.266039  36.686 -2113.437762 -2126.565878 -2139.013774 -1966.961473
122454  gdb_122455                   CCCCC1NC1C#C       3.51032    0.663340    0.595360   1.5826   90.12 -0.2440  0.0379  0.2819  1935.6980  0.192425 -367.160125 -367.149705 -367.148761 -367.196521  37.912 -2069.862909 -2082.877446 -2095.325342 -1923.338303
122455  gdb_122456                   CCCCC1NC1C#N       3.58451    0.662090    0.595890   4.6902   84.83 -0.2741  0.0168  0.2909  1905.9302  0.182107 -383.267017 -383.256940 -383.255996 -383.303326  35.835 -1988.334430 -2000.675022 -2012.529922 -1848.132604
122456  gdb_122457                   CCCCC1OC1C#C       3.54902    0.671370    0.605190   1.6912   86.28 -0.2590  0.0215  0.2805  1897.1110  0.179592 -387.042573 -387.032228 -387.031284 -387.079025  37.150 -2008.368910 -2020.541957 -2032.396857 -1868.617008
122457  gdb_122458                   CCCCC1OC1C#N       3.61611    0.671150    0.606160   3.7204   81.10 -0.2959 -0.0019  0.2940  1866.5059  0.169286 -403.147256 -403.137278 -403.136334 -403.183435  35.101 -1925.454263 -1936.968426 -1948.230330 -1791.908425
122458  gdb_122459                   CCCCN1CC1C#C       3.54006    0.690290    0.612050   0.8663   90.45 -0.2281  0.0351  0.2631  1884.5613  0.191978 -367.153096 -367.142703 -367.141759 -367.189260  37.847 -2065.452149 -2078.483628 -2090.931524 -1918.781960
122459  gdb_122460                   CCCCN1CC1C#N       3.60185    0.690930    0.614730   3.1637   85.15 -0.2555  0.0133  0.2688  1851.3323  0.181718 -383.259838 -383.249801 -383.248857 -383.295852  35.743 -1983.829543 -1996.195235 -2008.050135 -1843.442602
122460  gdb_122461                   CCCOC1CC1C#C       2.31643    1.080730    0.821810   1.3408   85.79 -0.2281  0.0491  0.2772  1480.1226  0.179671 -387.034710 -387.024468 -387.023524 -387.070728  37.356 -2003.434807 -2015.672487 -2027.527387 -1863.410566
122461  gdb_122462                   CCCOC1CC1C#N       2.67251    0.923010    0.745850   4.0511   81.00 -0.2604  0.0295  0.2899  1576.9935  0.169413 -403.146488 -403.136549 -403.135605 -403.182708  35.145 -1924.972336 -1936.510972 -1947.772876 -1791.452226
122462  gdb_122463                   CCOCC1CC1C#C       3.62168    0.713490    0.635860   0.4731   87.06 -0.2440  0.0484  0.2924  1811.3164  0.179800 -387.038002 -387.027652 -387.026708 -387.074420  37.168 -2005.500566 -2017.670476 -2029.525376 -1865.727329
122463  gdb_122464                   CCOCC1CC1C#N       3.69300    0.714300    0.638790   3.4218   81.73 -0.2608  0.0289  0.2897  1777.2280  0.169635 -403.146208 -403.136235 -403.135291 -403.182451  34.989 -1924.796634 -1936.313934 -1947.575838 -1791.290956
122464  gdb_122465                   CCOCC1NC1C#C       3.86352    0.699770    0.625810   1.3107   83.65 -0.2481  0.0346  0.2827  1814.6659  0.168405 -403.076234 -403.066040 -403.065096 -403.112556  36.251 -1880.887319 -1892.265940 -1903.527844 -1747.431215
122465  gdb_122466                   CCOCC1NC1C#N       2.71736    0.879290    0.725000   4.2613   77.58 -0.2612  0.0155  0.2768  1594.9735  0.158156 -419.182778 -419.172953 -419.172009 -419.219157  34.152 -1799.140467 -1809.861458 -1820.530366 -1672.097504
122466  gdb_122467                   CCOCC1OC1C#C       3.94337    0.704360    0.631880   2.3139   79.77 -0.2556  0.0175  0.2731  1785.7906  0.155521 -422.957619 -422.947517 -422.946573 -422.993895  35.498 -1818.726277 -1829.274076 -1839.942984 -1691.978872
122467  gdb_122468                   CCOCC1OC1C#N       4.01043    0.705600    0.634680   3.2489   74.67 -0.2688 -0.0063  0.2626  1752.0990  0.145156 -439.061769 -439.052013 -439.051068 -439.097874  33.477 -1735.477168 -1745.352905 -1755.428190 -1614.999833
122468  gdb_122469                   COCCC1CC1C#C       3.46456    0.695260    0.616100   1.7114   86.89 -0.2419  0.0493  0.2912  1845.6054  0.179944 -387.033382 -387.023025 -387.022081 -387.069772  37.068 -2002.601475 -2014.766992 -2026.621892 -1862.810667
122469  gdb_122470                   COCCC1CC1C#N       3.54803    0.693140    0.616500   5.0812   81.51 -0.2599  0.0296  0.2895  1816.9441  0.169769 -403.141470 -403.131484 -403.130540 -403.177720  34.889 -1921.823496 -1933.332639 -1944.594543 -1788.322211
122470  gdb_122471                   COCCC1NC1C#C       3.58022    0.695020    0.620040   2.1227   83.58 -0.2470  0.0359  0.2828  1821.0685  0.168679 -403.072402 -403.062231 -403.061286 -403.108651  36.104 -1878.482704 -1889.875758 -1901.137034 -1744.980792
122471  gdb_122472                   COCCC1NC1C#N       3.66914    0.692010    0.619590   5.4517   78.27 -0.2591  0.0144  0.2735  1794.2402  0.158356 -419.178651 -419.168826 -419.167882 -419.214768  34.038 -1796.550737 -1807.271728 -1817.940636 -1669.343367
122472  gdb_122473                   COCCC1OC1C#C       3.61192    0.704980    0.631380   1.1452   79.70 -0.2549  0.0192  0.2740  1781.0503  0.155838 -422.954775 -422.944687 -422.943743 -422.991034  35.342 -1816.941642 -1827.498226 -1838.167134 -1690.183569
122473  gdb_122474                   COCCC1OC1C#N       3.69923    0.702300    0.630690   4.1848   74.53 -0.2639 -0.0045  0.2593  1754.8212  0.145487 -439.058827 -439.049086 -439.048142 -439.094906  33.316 -1733.631037 -1743.516186 -1753.592098 -1613.137386
122474  gdb_122475                   COCCN1CC1C#C       3.07964    0.797630    0.682480   0.5706   83.06 -0.2325  0.0310  0.2635  1672.5375  0.168311 -403.062732 -403.052594 -403.051650 -403.098880  36.074 -1872.414692 -1883.828454 -1895.090358 -1738.849402
122475  gdb_122476                   COCCN1CC1C#N       3.84170    0.799860    0.760090   3.8451   78.43 -0.2532  0.0152  0.2684  1551.8072  0.158043 -419.173189 -419.163520 -419.162576 -419.208762  33.878 -1793.123283 -1803.942165 -1814.611073 -1665.574548
122476  gdb_122477                   OCCCC1CC1C#C       3.46134    0.659920    0.588070   0.8342   86.05 -0.2409  0.0501  0.2910  1886.4952  0.180240 -387.040812 -387.030396 -387.029452 -387.077316  37.619 -2007.263867 -2019.392360 -2031.247261 -1867.544595
122477  gdb_122478                   OCCCC1CC1C#N       3.53581    0.659630    0.589480   3.0727   80.69 -0.2694  0.0308  0.3002  1854.4410  0.170114 -403.149437 -403.139411 -403.138467 -403.185731  35.410 -1926.822860 -1938.306903 -1949.568807 -1793.349186
122478  gdb_122479                   OCCCC1NC1C#C       3.59628    0.658600    0.590860   1.4747   82.76 -0.2459  0.0367  0.2826  1864.1416  0.168974 -403.080043 -403.069815 -403.068871 -403.116368  36.652 -1883.277501 -1894.634786 -1905.896690 -1749.823279
122479  gdb_122480                   OCCCC1NC1C#N       3.67281    0.657800    0.591690   3.6714   77.48 -0.2688  0.0154  0.2842  1833.3528  0.158670 -419.186846 -419.176970 -419.176026 -419.223028  34.569 -1801.693173 -1812.382161 -1823.051069 -1674.526592
122480  gdb_122481                   OCCCC1OC1C#C       3.63072    0.667180    0.600910   2.7084   78.92 -0.2606  0.0200  0.2807  1825.4881  0.156144 -422.962212 -422.952075 -422.951131 -422.998483  35.886 -1821.608426 -1832.134262 -1842.803170 -1694.857883
122481  gdb_122482                   OCCCC1OC1C#N       3.70174    0.667130    0.601900   3.2263   73.76 -0.2727 -0.0035  0.2692  1794.5286  0.145813 -439.066816 -439.057034 -439.056089 -439.102893  33.840 -1738.644206 -1748.503628 -1758.578912 -1618.149301
122482  gdb_122483                   OCCCN1CC1C#C       3.60659    0.687040    0.609480   1.8064   83.08 -0.2298  0.0333  0.2632  1810.1201  0.168509 -403.072550 -403.062356 -403.061412 -403.108607  36.586 -1878.575576 -1889.954197 -1901.216101 -1744.953182
122483  gdb_122484                   OCCCN1CC1C#N       3.66997    0.688140    0.612430   2.0423   77.79 -0.2571  0.0115  0.2686  1776.2006  0.158260 -419.179192 -419.169361 -419.168416 -419.215077  34.473 -1796.890219 -1807.607445 -1818.275726 -1669.537268
122484  gdb_122485                   OCCNC1CC1C#N       2.54386    0.974970    0.776500   4.0936   77.75 -0.2256  0.0305  0.2561  1481.8380  0.159039 -419.188188 -419.178511 -419.177567 -419.223819  34.568 -1802.535290 -1813.349153 -1824.018061 -1675.022951
122485  gdb_122486                   OCCOC1CC1C#C       2.21413    1.376450    1.028510   1.7677   78.62 -0.2451  0.0408  0.2859  1221.1445  0.157093 -422.959427 -422.949933 -422.948989 -422.994333  35.173 -1819.860814 -1830.790138 -1841.459046 -1692.253721
122486  gdb_122487                   OCCOC1CC1C#N       2.19203    1.471080    1.096960   4.3330   72.98 -0.2606  0.0213  0.2819  1153.3227  0.146911 -439.067561 -439.058460 -439.057516 -439.101889  33.152 -1739.111701 -1749.398456 -1759.474368 -1617.519282
122487  gdb_122488                   CCCCC1CC1C=O       4.12166    0.574510    0.530260   3.4082   89.04 -0.2438 -0.0152  0.2286  2129.6205  0.203999 -388.300001 -388.289489 -388.288545 -388.336714  37.614 -2169.564677 -2183.410035 -2196.450927 -2016.605593
122488  gdb_122489                   CCCCC1CN1C=O       3.04418    0.719760    0.630610   3.7034   84.90 -0.2488  0.0043  0.2531  1842.1149  0.192810 -404.351931 -404.341680 -404.340736 -404.388317  36.343 -2053.547048 -2066.667006 -2079.114902 -1906.760143
122489  gdb_122490                   CCCCC1NC1C=O       4.22193    0.581510    0.538230   3.2502   85.37 -0.2472 -0.0254  0.2218  2088.5623  0.192581 -404.340298 -404.329912 -404.328968 -404.376993  36.799 -2046.247236 -2059.282480 -2071.730376 -1899.654231
122490  gdb_122491                   CCCCC1OC1C=O       4.31573    0.587920    0.546810   2.8108   81.73 -0.2590 -0.0397  0.2193  2048.6267  0.179533 -424.221138 -424.210788 -424.209844 -424.258139  36.112 -1983.744202 -1995.913484 -2007.768384 -1844.080779
122491  gdb_122492                   CCCCN1CC1C=O       4.40318    0.591780    0.546330   3.0231   86.62 -0.2389 -0.0290  0.2099  2058.2437  0.191968 -404.330907 -404.320543 -404.319599 -404.367462  36.739 -2040.354299 -2053.403348 -2065.851244 -1893.673442
122492  gdb_122493                   CCCOC1CC1C=O       2.54030    0.844550    0.681450   2.9844   81.76 -0.2408 -0.0165  0.2243  1704.4960  0.179791 -424.219033 -424.208796 -424.207852 -424.255672  36.084 -1982.423295 -1994.663486 -2006.518386 -1842.532714
122493  gdb_122494                   CCOCC1CC1C=O       4.43301    0.616240    0.568640   2.8451   82.79 -0.2479 -0.0191  0.2287  1968.1012  0.179988 -424.217010 -424.206735 -424.205791 -424.253681  35.933 -1981.153845 -1993.370190 -2005.225090 -1841.283343
122494  gdb_122495                   CCOCC1CN1C=O       2.17417    1.286680    0.977610   4.2707   76.95 -0.2436  0.0164  0.2600  1294.1649  0.169112 -440.266420 -440.256539 -440.255595 -440.302436  34.565 -1863.554893 -1875.129296 -1886.391200 -1729.650747
122495  gdb_122496                   CCOCC1NC1C=O       4.54222    0.619900    0.571640   2.6023   79.05 -0.2514 -0.0289  0.2225  1943.0794  0.168420 -440.256627 -440.246437 -440.245493 -440.293485  35.167 -1857.409697 -1868.790200 -1880.052105 -1724.033914
122496  gdb_122497                   CCOCC1OC1C=O       4.67301    0.624410    0.577410   2.6356   75.40 -0.2616 -0.0433  0.2184  1912.5323  0.155473 -460.136301 -460.126217 -460.125273 -460.172967  34.458 -1794.174988 -1804.733454 -1815.402362 -1667.416287
122497  gdb_122498                   COCCC1CC1C=O       4.21219    0.598480    0.550500   4.0927   82.38 -0.2458 -0.0175  0.2283  2009.5594  0.180268 -424.212358 -424.202101 -424.201157 -424.248908  35.804 -1978.234673 -1990.462313 -2002.317213 -1838.288243
122498  gdb_122499                   COCCC1CN1C=O       3.20845    0.741990    0.649930   3.6579   78.47 -0.2516  0.0015  0.2531  1743.8171  0.169016 -440.264085 -440.254078 -440.253133 -440.300306  34.565 -1862.089659 -1873.584997 -1884.846273 -1728.314153
122499  gdb_122500                   COCCC1NC1C=O       4.31437    0.605810    0.558660   3.9981   78.71 -0.2496 -0.0279  0.2217  1969.8111  0.168777 -440.252415 -440.242257 -440.241313 -440.289072  35.014 -1854.766629 -1866.167213 -1877.429117 -1721.264717
122500  gdb_122501                   COCCC1OC1C=O       4.41030    0.612750    0.567660   3.1245   75.07 -0.2612 -0.0422  0.2190  1930.6276  0.155801 -460.133116 -460.123026 -460.122082 -460.169871  34.315 -1792.176372 -1802.731073 -1813.399981 -1665.473519
122501  gdb_122502                   COCCN1CC1C=O       3.52920    0.685700    0.607870   2.0699   79.07 -0.2429 -0.0327  0.2102  1821.7867  0.168319 -440.240471 -440.230349 -440.229405 -440.277116  34.970 -1847.271662 -1858.694836 -1869.956740 -1713.762220
122502  gdb_122503                   OCCCC1CC1C=O       4.21569    0.570580    0.526670   2.7772   81.67 -0.2452 -0.0166  0.2286  2052.2564  0.180590 -424.219752 -424.209462 -424.208518 -424.256290  36.327 -1982.874474 -1995.081407 -2006.936307 -1842.920514
122503  gdb_122504                   OCCCC1CN1C=O       3.11533    0.714360    0.627930   3.9983   77.64 -0.2498  0.0031  0.2529  1771.9702  0.169319 -440.271590 -440.261517 -440.260572 -440.307958  35.092 -1866.799114 -1878.253036 -1889.514313 -1733.115852
122504  gdb_122505                   OCCCC1NC1C=O       4.32604    0.577320    0.534230   2.4526   78.00 -0.2487 -0.0269  0.2218  2012.6058  0.169170 -440.260049 -440.249890 -440.248946 -440.296558  35.511 -1859.557033 -1870.956989 -1882.218893 -1725.962249
122505  gdb_122506                   OCCCC1OC1C=O       4.37308    0.582270    0.542130   1.4697   74.26 -0.2624 -0.0434  0.2190  1974.8444  0.156249 -460.141011 -460.130933 -460.129989 -460.177776  34.787 -1797.130555 -1807.692787 -1818.361695 -1670.433978
122506  gdb_122507                   OCCCN1CC1C=O       4.51839    0.587650    0.542810   2.8082   79.22 -0.2408 -0.0306  0.2102  1981.5535  0.168489 -440.250128 -440.239945 -440.239001 -440.286688  35.476 -1853.331516 -1864.716412 -1875.978316 -1719.768736
122507  gdb_122508                   OCCOC1CC1C=O       2.73733    0.867780    0.725290   3.9321   74.50 -0.2506 -0.0214  0.2292  1567.5074  0.156762 -460.139586 -460.129810 -460.128866 -460.175830  34.433 -1796.236355 -1806.988094 -1817.657002 -1669.212846
122508  gdb_122509                    CCC1CC1CCCO       4.40690    0.534630    0.508280   1.3755   90.63 -0.2608  0.0808  0.3417  2258.3108  0.227463 -389.480244 -389.468992 -389.468048 -389.517973  40.226 -2282.326162 -2297.484269 -2311.711153 -2116.633665
122509  gdb_122510                    CCC1CC1CCOC       4.39829    0.560280    0.531440   0.9398   91.40 -0.2492  0.0911  0.3402  2210.4087  0.227175 -389.473393 -389.462192 -389.461248 -389.511036  39.693 -2278.027097 -2293.217208 -2307.444092 -2112.280635
122510  gdb_122511                    CCC1CC1OCCO       2.38192    0.941410    0.765070   1.9413   83.16 -0.2466  0.0778  0.3245  1601.0124  0.204066 -425.401896 -425.391355 -425.390410 -425.438586  38.157 -2096.828854 -2110.655387 -2123.695651 -1943.599313
122511  gdb_122512                    CCC1CN1CCCO       4.71260    0.553920    0.524050   2.3287   87.61 -0.2207  0.0802  0.3009  2177.4387  0.215795 -405.513902 -405.502875 -405.501931 -405.551153  39.224 -2154.842688 -2169.252805 -2182.886693 -1995.227616
122512  gdb_122513                    CCC1CN1CCOC       4.30603    0.664580    0.640210   0.7998   88.12 -0.2178  0.0941  0.3119  1904.0900  0.215449 -405.507530 -405.496601 -405.495657 -405.544821  38.665 -2150.844201 -2165.315813 -2178.949701 -1991.254229
122513  gdb_122514                    CCC1OC1CCCO       4.31270    0.556350    0.538520   2.8058   83.75 -0.2574  0.0785  0.3359  2142.2455  0.203488 -425.408071 -425.397072 -425.396128 -425.445707  38.589 -2100.703722 -2114.242856 -2127.283748 -1948.067805
122514  gdb_122515                    CCC1OC1CCOC       4.30112    0.584090    0.563630   0.9542   84.44 -0.2529  0.0928  0.3457  2093.2436  0.203226 -425.401083 -425.390138 -425.389194 -425.438648  38.052 -2096.318689 -2109.891708 -2122.932600 -1943.638219
122515  gdb_122516                    CCCCC1CC1CC       4.29875    0.538630    0.512150   0.1145   97.99 -0.2607  0.0919  0.3525  2336.7618  0.250848 -353.560360 -353.548888 -353.547944 -353.598285  41.510 -2468.932905 -2485.730694 -2501.143570 -2290.248463
122516  gdb_122517                    CCCCC1CC1CO       4.44496    0.534470    0.508460   1.3964   90.88 -0.2566  0.0793  0.3358  2268.9842  0.227417 -389.479674 -389.468408 -389.467464 -389.517448  40.230 -2281.968481 -2297.117804 -2311.344688 -2116.304223
122517  gdb_122518                    CCCCC1CC1OC       4.06353    0.581950    0.550290   0.9865   91.19 -0.2414  0.0912  0.3327  2161.4053  0.226966 -389.474341 -389.463222 -389.462278 -389.511625  39.801 -2278.621976 -2293.863542 -2308.090426 -2112.650238
122518  gdb_122519                    CCCCC1CN1CC       4.69806    0.547980    0.520220   1.2532   94.98 -0.2188  0.0882  0.3069  2276.8666  0.239183 -369.594771 -369.583527 -369.582583 -369.632227  40.506 -2341.921946 -2357.973627 -2372.793507 -2169.320576
122519  gdb_122520                    CCCCC1NC1CO       4.33263    0.548750    0.531010   2.2372   87.08 -0.2456  0.0721  0.3177  2191.8285  0.216857 -405.526386 -405.515519 -405.514575 -405.563785  38.930 -2162.676511 -2177.187029 -2190.820917 -2003.154310
122520  gdb_122521                    CCCCC1OC1CC       4.18164    0.561150    0.543650   1.6651   91.08 -0.2558  0.0931  0.3489  2215.7713  0.226987 -389.488398 -389.477213 -389.476269 -389.526068  39.839 -2287.442870 -2302.643020 -2316.869905 -2121.713351
122521  gdb_122522                    CCCCC1OC1CO       4.29805    0.557820    0.541890   2.0991   83.53 -0.2611  0.0799  0.3410  2146.1025  0.203873 -425.408822 -425.397993 -425.397049 -425.446222  38.327 -2101.174981 -2114.820792 -2127.861684 -1948.390972
122522  gdb_122523                    CCCCN1CC1CO       3.37477    0.678680    0.621420   2.1775   87.59 -0.2158  0.0659  0.2818  1924.1634  0.215882 -405.514116 -405.503169 -405.502224 -405.551069  39.166 -2154.976975 -2169.437292 -2183.070553 -1995.174906
122523  gdb_122524                    CCCOC1CC1CC       3.71434    0.632040    0.587200   0.8696   91.19 -0.2398  0.0926  0.3324  2064.0767  0.226861 -389.479477 -389.468338 -389.467394 -389.516969  39.897 -2281.844862 -2297.073878 -2311.300762 -2116.003646
122524  gdb_122525                    CCCOC1CC1CO       2.92352    0.780840    0.664360   2.7964   83.29 -0.2506  0.0841  0.3347  1784.8125  0.204232 -425.403184 -425.392571 -425.391627 -425.440072  38.082 -2097.637085 -2111.418438 -2124.459330 -1944.531792
122525  gdb_122526                    CCCOC1CC1OC       2.82949    0.803320    0.677760   1.2930   84.31 -0.2332  0.0846  0.3178  1779.1879  0.202963 -425.389242 -425.378432 -425.377488 -425.426218  38.208 -2088.888355 -2102.546088 -2115.586980 -1935.838282
122526  gdb_122527                    CCN1CC1CCCO       2.99901    0.666870    0.582490   2.4349   87.37 -0.2207  0.0782  0.2989  1980.3386  0.215843 -405.514369 -405.503425 -405.502481 -405.551429  39.208 -2155.135735 -2169.597935 -2183.231823 -1995.400809
122527  gdb_122528                    CCN1CC1CCOC       3.08753    0.694400    0.604710   0.5850   88.09 -0.2231  0.0858  0.3089  1943.0674  0.215459 -405.507503 -405.496574 -405.495630 -405.544610  38.715 -2150.827258 -2165.298871 -2178.932759 -1991.121825
122528  gdb_122529                    CCOCC1CC1CC       4.62885    0.574760    0.547760   0.9199   91.79 -0.2463  0.0905  0.3368  2172.3832  0.227071 -389.477721 -389.466549 -389.465604 -389.515285  39.761 -2280.742956 -2295.951265 -2310.177521 -2114.946921
122529  gdb_122530                    CCOCC1CC1CO       4.79527    0.570480    0.543420   2.1223   84.71 -0.2485  0.0766  0.3250  2105.6320  0.203612 -425.396884 -425.385921 -425.384977 -425.434272  38.490 -2093.683779 -2107.245503 -2120.286395 -1940.892240
122530  gdb_122531                    CCOCC1CC1OC       4.29976    0.626120    0.594220   0.9002   84.85 -0.2418  0.0912  0.3330  1994.1859  0.203091 -425.391832 -425.380956 -425.380011 -425.429095  38.091 -2090.513603 -2104.129921 -2117.170185 -1937.643626
122531  gdb_122532                    CCOCC1CN1CC       2.40901    0.901630    0.750730   2.0163   87.73 -0.2167  0.0803  0.2971  1669.9187  0.215530 -405.512157 -405.501309 -405.500365 -405.548973  38.697 -2153.747685 -2168.270126 -2181.904014 -1993.859647
122532  gdb_122533                    CCOCC1NC1CC       4.94766    0.572540    0.548620   1.2682   88.47 -0.2440  0.0801  0.3241  2154.8389  0.215784 -405.521153 -405.510119 -405.509175 -405.558696  38.908 -2159.392756 -2173.798480 -2187.432368 -1999.960917
122533  gdb_122534                    CCOCC1NC1CO       4.91323    0.576270    0.555260   1.7324   80.85 -0.2498  0.0732  0.3230  2061.4467  0.192863 -441.442831 -441.432203 -441.431259 -441.480119  37.257 -1973.911763 -1986.794523 -1999.242419 -1827.434847
122534  gdb_122535                    CCOCC1OC1CC       4.94507    0.580930    0.559180   2.3728   84.76 -0.2522  0.0858  0.3380  2110.9311  0.202804 -425.404017 -425.393041 -425.392097 -425.441648  38.231 -2098.159800 -2111.713367 -2124.754259 -1945.520746
122535  gdb_122536                    CCOCC1OC1CO       5.10892    0.576990    0.556370   2.3062   77.29 -0.2579  0.0757  0.3337  2042.3504  0.179741 -461.324341 -461.313740 -461.312796 -461.361623  36.692 -1911.829160 -1923.840310 -1935.695210 -1772.086044
122536  gdb_122537                    COC1CC1CCCO       4.15316    0.578180    0.546570   1.0214   83.85 -0.2428  0.0819  0.3247  2083.6461  0.203547 -425.394352 -425.383433 -425.382489 -425.431546  38.534 -2092.094926 -2105.684261 -2118.725153 -1939.181650
122537  gdb_122538                    COC1CC1OCCO       2.23629    1.266300    0.882650   2.9140   76.84 -0.2394  0.0729  0.3122  1366.5053  0.180271 -461.313985 -461.303856 -461.302912 -461.350086  36.261 -1905.330677 -1917.638011 -1929.492911 -1764.846472
122538  gdb_122539                    COCCC1CC1CO       4.54800    0.555980    0.527630   0.7444   84.26 -0.2510  0.0780  0.3290  2142.9261  0.203713 -425.392688 -425.381682 -425.380738 -425.430239  38.425 -2091.050751 -2104.585492 -2117.626384 -1938.361496
122539  gdb_122540                    COCCC1CC1OC       4.17518    0.606440    0.571530   1.8367   84.62 -0.2435  0.0893  0.3328  2040.0707  0.203216 -425.387148 -425.376268 -425.375324 -425.424335  38.002 -2087.574351 -2101.188159 -2114.229051 -1934.656683
122540  gdb_122541                    COCCC1NC1CO       4.45773    0.570170    0.550090   2.8103   80.49 -0.2486  0.0693  0.3179  2070.4903  0.193095 -441.438912 -441.428285 -441.427341 -441.476184  37.151 -1971.452555 -1984.335943 -1996.783839 -1824.965599
122541  gdb_122542                    COCCC1OC1CO       4.46130    0.578710    0.559800   1.9697   76.91 -0.2576  0.0766  0.3342  2029.0847  0.180077 -461.321309 -461.310705 -461.309761 -461.358660  36.560 -1909.926553 -1921.935820 -1933.790720 -1770.226734
122542  gdb_122543                    COCCN1CC1CO       3.47890    0.707820    0.644770   1.3311   80.92 -0.2202  0.0654  0.2857  1815.7820  0.192065 -441.426531 -441.415784 -441.414839 -441.463490  37.408 -1963.683366 -1976.491453 -1988.938721 -1817.000000
122543  gdb_122544                    OCCCC1CC1CO       4.56241    0.530260    0.504360   2.5914   83.54 -0.2579  0.0781  0.3361  2191.0170  0.204028 -425.399479 -425.388438 -425.387494 -425.437042  38.943 -2095.312164 -2108.824943 -2121.865835 -1942.630440
122544  gdb_122545                    OCCCC1NC1CO       4.45934    0.544280    0.526410   1.8669   79.77 -0.2473  0.0709  0.3182  2115.8488  0.193443 -441.446227 -441.435572 -441.434628 -441.483482  37.648 -1976.042784 -1988.908601 -2001.356497 -1829.545160
122545  gdb_122546                    OCCCC1OC1CO       4.44332    0.552600    0.536380   2.7371   76.23 -0.2625  0.0750  0.3374  2073.3745  0.180369 -461.328455 -461.317815 -461.316871 -461.365814  37.075 -1914.410732 -1926.397409 -1938.252309 -1774.715934
122546  gdb_122547                    OCCCN1CC1CO       3.38056    0.675090    0.617380   1.8189   79.94 -0.2206  0.0688  0.2894  1850.7231  0.192767 -441.434507 -441.423918 -441.422973 -441.471136  37.713 -1968.688378 -1981.595611 -1994.042879 -1821.797934
122547  gdb_122548                    OCCOC1CC1CO       2.82778    0.808700    0.690740   1.3108   76.48 -0.2527  0.0697  0.3224  1668.4951  0.180483 -461.321171 -461.310728 -461.309784 -461.358213  36.940 -1909.839957 -1921.950253 -1933.805153 -1769.946238
122548  gdb_122549                  CCCCC1CC2CC12       4.80480    0.643750    0.619610   0.2471   93.27 -0.2485  0.0887  0.3372  1943.0483  0.229280 -352.335878 -352.326051 -352.325106 -352.371333  37.127 -2328.411050 -2344.463985 -2358.690242 -2161.547622
122549  gdb_122550                  CCCCC1CC2OC12       4.86390    0.654240    0.630770   1.7421   86.04 -0.2488  0.0879  0.3367  1872.4885  0.204928 -388.259477 -388.249851 -388.248907 -388.294932  35.645 -2144.135502 -2158.536834 -2171.577726 -1990.387012
122550  gdb_122551                  CCCCC1OC2CC12       4.94960    0.670210    0.649790   1.5226   86.38 -0.2318  0.0891  0.3209  1845.4851  0.205158 -388.254976 -388.245442 -388.244498 -388.290151  35.638 -2141.311084 -2155.770146 -2168.811039 -1987.386891
122551  gdb_122552                  CCCOC1CC2CC12       4.89999    0.711300    0.683140   0.9152   86.89 -0.2411  0.0875  0.3286  1772.5757  0.205287 -388.258873 -388.249290 -388.248346 -388.294240  35.522 -2143.756487 -2158.184801 -2171.225693 -1989.952776
122552  gdb_122553                  CCCOC1CC2NC12       5.10929    0.703130    0.675120   1.9286   83.80 -0.2268  0.0807  0.3075  1767.0250  0.193668 -404.293702 -404.284212 -404.283268 -404.329106  34.819 -2017.007826 -2030.605319 -2043.053215 -1869.604707
122553  gdb_122554                  CCCOC1CC2OC12       5.19728    0.703340    0.675750   2.5241   79.83 -0.2468  0.0803  0.3271  1743.3601  0.180818 -424.177394 -424.167987 -424.167043 -424.212801  34.080 -1956.294448 -1969.055471 -1980.910371 -1815.630776
122554  gdb_122555                  CCCOC1CN2CC12       5.13512    0.703470    0.679550   1.7379   83.10 -0.2321  0.0754  0.3075  1756.2536  0.193715 -404.294840 -404.285390 -404.284446 -404.330157  34.582 -2017.721932 -2031.344524 -2043.792420 -1870.264219
122555  gdb_122556                  CCOCC1CC2CC12       4.88097    0.710340    0.679270   0.7304   86.98 -0.2475  0.0913  0.3388  1768.8963  0.205324 -388.254348 -388.244750 -388.243806 -388.289764  35.458 -2140.917008 -2155.335910 -2168.376802 -1987.144045
122556  gdb_122557                  CCOCC1CC2CN12       3.01252    1.097280    0.932090   1.9959   82.46 -0.2349  0.0820  0.3169  1351.0192  0.193965 -404.287663 -404.278392 -404.277448 -404.322725  34.542 -2013.218299 -2026.953216 -2039.401112 -1865.600572
122557  gdb_122558                  CCOCC1CC2NC12       4.88695    0.721310    0.690510   1.4402   83.69 -0.2262  0.0834  0.3096  1726.1092  0.193882 -404.293543 -404.284069 -404.283125 -404.328889  34.710 -2016.908052 -2030.515585 -2042.963481 -1869.468538
122558  gdb_122559                  CCOCC1CC2OC12       4.93967    0.724110    0.693440   1.1194   79.69 -0.2482  0.0896  0.3378  1697.9204  0.181049 -424.177682 -424.168302 -424.167358 -424.212985  33.961 -1956.475171 -1969.253136 -1981.108036 -1815.746237
122559  gdb_122560                  CCOCC1OC2CC12       4.69911    0.738420    0.700910   1.2803   79.64 -0.2350  0.0730  0.3080  1690.9913  0.181091 -424.171010 -424.161666 -424.160722 -424.206345  33.998 -1952.288431 -1965.088987 -1976.943887 -1811.579577
122560  gdb_122561                  COCCC1CC2CC12       5.01449    0.669200    0.644350   1.1350   86.76 -0.2495  0.0874  0.3369  1830.4292  0.205518 -388.248696 -388.239105 -388.238160 -388.284048  35.332 -2137.370328 -2151.793622 -2164.833886 -1983.557204
122561  gdb_122562                  COCCC1CC2OC12       5.09884    0.679870    0.655370   2.6306   79.56 -0.2514  0.0857  0.3371  1762.6242  0.181166 -424.171954 -424.162576 -424.161631 -424.207215  33.850 -1952.880799 -1965.660020 -1977.514292 -1812.125510
122562  gdb_122563                  COCCC1OC2CC12       5.18861    0.696980    0.676180   1.1533   79.77 -0.2353  0.0851  0.3204  1735.0244  0.181360 -424.167560 -424.158250 -424.157306 -424.202641  33.870 -1950.123524 -1962.945416 -1974.800316 -1809.255284
122563  gdb_122564                  OCCCC1CC2CC12       4.93444    0.640140    0.616080   1.2193   86.00 -0.2502  0.0813  0.3316  1868.3219  0.205914 -388.255916 -388.246316 -388.245372 -388.291157  35.839 -2141.900943 -2156.318589 -2169.359481 -1988.018165
122564  gdb_122565                  OCCCC1CC2CN12       4.43591    0.702610    0.660210   2.7190   82.36 -0.2278  0.0804  0.3082  1744.7445  0.194208 -404.294282 -404.284798 -404.283854 -404.329539  35.004 -2017.371782 -2030.973039 -2043.420935 -1869.876419
122565  gdb_122566                  OCCCC1CC2OC12       4.99280    0.650930    0.627550   1.0036   78.76 -0.2505  0.0796  0.3300  1797.3126  0.181541 -424.179550 -424.170135 -424.169191 -424.214825  34.369 -1957.647357 -1970.403360 -1982.258260 -1816.900854
122566  gdb_122567                  OCCCC1OC2CC12       5.12184    0.664860    0.644470   2.5327   79.10 -0.2331  0.0802  0.3133  1775.6701  0.181683 -424.174718 -424.165375 -424.164431 -424.209781  34.388 -1954.615234 -1967.416418 -1979.271318 -1813.735698
122567  gdb_122568                  OCCOC1CC2CC12       3.67908    0.875930    0.822720   2.3624   79.23 -0.2523  0.0771  0.3295  1483.5578  0.182425 -424.181783 -424.172724 -424.171780 -424.216733  33.791 -1959.048585 -1972.027981 -1983.882881 -1818.098141
122568  gdb_122569                  OCCOC1CC2NC12       2.79752    1.337900    1.143760   2.9508   75.61 -0.2321  0.0725  0.3046  1148.7935  0.171821 -440.218740 -440.210355 -440.209411 -440.252062  32.179 -1833.635264 -1846.148421 -1857.410325 -1698.040609
122569  gdb_122570                  OCCOC1CC2OC12       2.93592    1.287460    1.123550   2.9678   71.56 -0.2462  0.0751  0.3213  1148.7286  0.158830 -460.100529 -460.092112 -460.091168 -460.134220  31.700 -1771.727736 -1783.332260 -1794.001168 -1643.102196
122570  gdb_122571                  OCCOC1CN2CC12       3.82494    0.865460    0.814370   1.4893   75.51 -0.2407  0.0651  0.3057  1469.6029  0.170832 -440.217296 -440.208373 -440.207429 -440.252132  32.865 -1832.729141 -1844.904698 -1856.166602 -1698.084535
122571  gdb_122572                   CCCCC1CC=CC1       4.96010    0.628080    0.579460   0.1701   94.66 -0.2333  0.0316  0.2648  2010.9346  0.229677 -352.381101 -352.371118 -352.370174 -352.416806  37.230 -2356.788890 -2372.743933 -2386.970817 -2190.082339
122572  gdb_122573                   CCCCC1CN=CO1       4.95775    0.668880    0.625740   1.8899   83.08 -0.2450  0.0264  0.2714  1849.5341  0.194723 -404.376354 -404.366700 -404.365756 -404.412331  34.484 -2068.872700 -2082.367281 -2094.815177 -1921.829144
122573  gdb_122574                   CCCOC1CC=CC1       4.55045    0.710560    0.672690   0.9121   88.20 -0.2362  0.0318  0.2680  1789.8275  0.205369 -388.301713 -388.291914 -388.290970 -388.337686  35.755 -2170.638972 -2184.931745 -2197.972637 -2017.215532
122574  gdb_122575                   CCCOC1CN=CO1       5.05667    0.731910    0.690820   2.3472   76.65 -0.2562  0.0232  0.2794  1689.5182  0.170920 -440.303288 -440.294005 -440.293061 -440.338767  32.823 -1886.689895 -1898.639549 -1909.901453 -1752.448777
122575  gdb_122576                   CCOCC1CC=CC1       4.26992    0.746090    0.694120   0.8032   88.04 -0.2325  0.0321  0.2646  1730.6159  0.205815 -388.300717 -388.291004 -388.290060 -388.336378  35.480 -2170.013973 -2184.360712 -2197.401604 -2016.394750
122576  gdb_122577                   CCOCC1CN=CO1       4.79400    0.767660    0.707560   2.2905   75.89 -0.2473  0.0246  0.2719  1627.3313  0.171066 -440.290691 -440.281391 -440.280447 -440.326450  32.743 -1878.785164 -1890.724150 -1901.986054 -1744.719749
122577  gdb_122578                   COCCC1CC=CC1       5.23516    0.651020    0.600150   0.9530   88.15 -0.2359  0.0290  0.2649  1898.0517  0.205855 -388.294006 -388.284245 -388.283301 -388.329623  35.471 -2165.802760 -2180.119378 -2193.160270 -2012.155927
122578  gdb_122579                   COCCC1CN=CO1       5.24909    0.693560    0.647960   2.0486   76.58 -0.2485  0.0235  0.2720  1742.6179  0.170961 -440.288685 -440.279271 -440.278327 -440.324491  32.706 -1877.526381 -1889.393831 -1900.655735 -1743.490458
122579  gdb_122580                   OCCCC1CC=CC1       5.09601    0.624630    0.576440   1.3804   87.39 -0.2341  0.0308  0.2648  1935.5789  0.206206 -388.301202 -388.291404 -388.290459 -388.336843  35.984 -2170.318315 -2184.611715 -2197.651980 -2016.686542
122580  gdb_122581                   OCCCC1CN=CO1       5.10147    0.664770    0.622860   2.3176   75.82 -0.2465  0.0253  0.2718  1775.8418  0.171297 -440.296020 -440.286584 -440.285640 -440.331811  33.205 -1882.129159 -1893.982804 -1905.244708 -1748.083824
122581  gdb_122582                   OCCOC1CC=CC1       3.30445    0.893460    0.851590   2.2120   80.41 -0.2433  0.0250  0.2683  1466.8699  0.182636 -424.224882 -424.215678 -424.214733 -424.260382  33.921 -1986.093595 -1998.982003 -2010.836275 -1845.488281
122582  gdb_122583                   OCCOC1CN=CO1       4.46515    0.837430    0.762070   1.4852   69.11 -0.2642  0.0159  0.2801  1479.4671  0.148006 -476.225395 -476.216661 -476.215717 -476.260237  31.107 -1701.478103 -1711.994527 -1722.070439 -1579.952200
122583  gdb_122584                   CCCCC1CCC1=O       3.65363    0.721520    0.631810   2.5424   87.37 -0.2363 -0.0169  0.2193  1850.3128  0.204196 -388.313108 -388.302816 -388.301872 -388.349582  37.068 -2177.789437 -2191.772848 -2204.813740 -2024.680379
122584  gdb_122585                   CCCCC1CNC1=O       3.56271    0.742830    0.646510   3.4107   83.92 -0.2440  0.0364  0.2804  1788.3443  0.193888 -404.383001 -404.372873 -404.371929 -404.419129  36.169 -2073.043752 -2086.240894 -2098.688790 -1926.094950
122585  gdb_122586                   CCCCC1COC1=N       3.64094    0.729550    0.638890   2.3594   84.10 -0.2615  0.0281  0.2895  1803.4104  0.193949 -404.358887 -404.348985 -404.348041 -404.394770  35.628 -2057.912000 -2071.250959 -2083.698855 -1910.809458
122586  gdb_122587                   CCCCC1COC1=O       3.67178    0.733290    0.642320   3.8820   79.18 -0.2701  0.0104  0.2804  1777.6184  0.182006 -424.263672 -424.253934 -424.252989 -424.299480  34.578 -2010.434670 -2022.987987 -2034.842260 -1870.022628
122587  gdb_122588                   CCCCC1NCC1=O       4.13945    0.652720    0.588250   2.5010   84.49 -0.2413 -0.0230  0.2183  1934.8788  0.192944 -404.350779 -404.340659 -404.339714 -404.387026  36.258 -2052.824157 -2066.026319 -2078.473588 -1905.950028
122588  gdb_122589                   CCCCC1OCC1=O       4.22421    0.661890    0.600340   1.1860   80.93 -0.2549 -0.0306  0.2243  1889.2639  0.180309 -424.231124 -424.221139 -424.220194 -424.267297  35.314 -1990.010507 -2002.408829 -2014.263102 -1849.827506
122589  gdb_122590                   CCCCN1CCC1=O       3.72842    0.693510    0.629410   3.6480   85.55 -0.2381  0.0403  0.2783  1860.0628  0.193881 -404.382529 -404.372420 -404.371476 -404.419097  35.717 -2072.747568 -2085.956633 -2098.404529 -1926.074870
122590  gdb_122591                   CCCNC1COC1=N       3.66500    0.771300    0.671500   2.6948   81.22 -0.2308  0.0243  0.2550  1717.7406  0.182616 -420.394178 -420.384425 -420.383481 -420.429882  34.922 -1931.453249 -1943.996527 -1955.851427 -1790.615757
122591  gdb_122592                   CCCNC1COC1=O       3.71188    0.772720    0.673350   4.3163   76.28 -0.2369  0.0069  0.2438  1695.7846  0.170616 -440.298447 -440.288835 -440.287891 -440.334128  33.905 -1883.652124 -1895.395327 -1906.657231 -1749.537763
122592  gdb_122593                   CCCOC1CCC1=O       3.78562    0.770120    0.671840   2.0743   80.96 -0.2252 -0.0243  0.2008  1732.8567  0.180180 -424.229279 -424.219236 -424.218292 -424.265545  35.559 -1988.852752 -2001.214680 -2013.069580 -1848.728110
122593  gdb_122594                   CCCOC1CNC1=O       3.66345    0.794940    0.687740   2.6329   77.51 -0.2313  0.0251  0.2563  1673.2194  0.169807 -440.298404 -440.288500 -440.287556 -440.334500  34.655 -1883.625141 -1895.185112 -1906.447016 -1749.771196
122594  gdb_122595                   CCCOC1COC1=N       3.75590    0.782700    0.681730   1.6763   77.72 -0.2536  0.0162  0.2698  1684.1607  0.169778 -440.274412 -440.264708 -440.263763 -440.310318  34.161 -1868.569945 -1880.255417 -1891.516694 -1734.596773
122595  gdb_122596                   CCCOC1COC1=O       3.80798    0.778710    0.679610   3.4117   72.85 -0.2531 -0.0016  0.2515  1670.1995  0.157758 -460.177834 -460.168267 -460.167323 -460.213748  33.154 -1820.237319 -1831.120208 -1841.789116 -1693.006732
122596  gdb_122597                   CCOCC1CCC1=O       4.12740    0.706460    0.627930   2.1277   81.22 -0.2414 -0.0196  0.2218  1810.9422  0.180161 -424.230230 -424.220137 -424.219193 -424.266856  35.399 -1989.449514 -2001.780065 -2013.634965 -1849.550775
122597  gdb_122598                   CCOCC1CNC1=O       4.10976    0.749290    0.680070   2.9642   77.49 -0.2448  0.0343  0.2791  1681.8828  0.169960 -440.298396 -440.288470 -440.287526 -440.334968  34.509 -1883.620121 -1895.166286 -1906.428190 -1750.064870
122598  gdb_122599                   CCOCC1COC1=N       4.19120    0.749200    0.681720   2.1637   77.93 -0.2574  0.0256  0.2830  1683.3211  0.170065 -440.274345 -440.264663 -440.263719 -440.310596  33.951 -1868.527902 -1880.227180 -1891.489084 -1734.771221
122599  gdb_122600                   CCOCC1COC1=O       4.54098    0.702690    0.635920   3.8976   73.18 -0.2690  0.0084  0.2774  1750.0794  0.157899 -460.180948 -460.171392 -460.170448 -460.216921  32.950 -1822.191382 -1833.081173 -1843.750081 -1694.997818
122600  gdb_122601                   CCOCC1NCC1=O       4.26735    0.704960    0.630360   1.8552   78.13 -0.2422 -0.0267  0.2155  1791.2686  0.168922 -440.267448 -440.257566 -440.256622 -440.303727  34.590 -1864.199972 -1875.773748 -1887.035652 -1730.460862
122601  gdb_122602                   CCOCC1OCC1=O       4.32304    0.711570    0.640030   1.1078   74.58 -0.2602 -0.0359  0.2243  1756.8458  0.156143 -460.145951 -460.136182 -460.135238 -460.182129  33.692 -1800.230450 -1810.986581 -1821.655489 -1673.165525
122602  gdb_122603                   COCCC1CCC1=O       3.79561    0.750790    0.654280   2.1593   80.75 -0.2400 -0.0204  0.2196  1744.0242  0.180448 -424.225832 -424.215780 -424.214836 -424.262145  35.288 -1986.689729 -1999.046009 -2010.900909 -1846.594580
122603  gdb_122604                   COCCC1CNC1=O       3.69749    0.773350    0.670120   2.8008   77.30 -0.2463  0.0334  0.2797  1683.4897  0.170114 -440.295729 -440.285833 -440.284889 -440.331734  34.402 -1881.946554 -1893.511545 -1904.773449 -1748.035506
122604  gdb_122605                   COCCC1COC1=N       3.78912    0.758550    0.661670   1.7437   77.52 -0.2515  0.0250  0.2765  1698.8495  0.170146 -440.271507 -440.261825 -440.260880 -440.307306  33.874 -1866.747031 -1878.446309 -1889.707585 -1732.706716
122605  gdb_122606                   COCCC1COC1=O       3.82355    0.761910    0.665000   3.2935   72.61 -0.2583  0.0071  0.2654  1673.9720  0.158196 -460.175979 -460.166464 -460.165520 -460.211684  32.822 -1819.073290 -1829.988809 -1840.657717 -1691.711553
122606  gdb_122607                   COCCC1NCC1=O       4.26810    0.679710    0.610160   3.4659   77.92 -0.2450 -0.0259  0.2191  1823.2559  0.169082 -440.262908 -440.252997 -440.252053 -440.299150  34.503 -1861.351081 -1872.906660 -1884.168564 -1727.588753
122607  gdb_122608                   COCCC1OCC1=O       4.35740    0.689360    0.622860   1.8682   74.30 -0.2579 -0.0335  0.2244  1778.9811  0.156465 -460.143248 -460.133473 -460.132529 -460.179388  33.561 -1798.534293 -1809.286660 -1819.955568 -1671.445523
122608  gdb_122609                   COCCN1CCC1=O       3.29855    0.897810    0.778820   3.5594   78.51 -0.2378  0.0399  0.2777  1516.3890  0.170237 -440.296481 -440.286758 -440.285814 -440.332548  33.825 -1882.418441 -1894.091991 -1905.353895 -1748.546298
122609  gdb_122610                   OCCCC1CCC1=O       3.74862    0.715080    0.628210   3.2904   80.09 -0.2373 -0.0176  0.2197  1782.2149  0.180792 -424.232596 -424.222527 -424.221583 -424.268844  35.788 -1990.934200 -2003.279812 -2015.134712 -1850.798262
122610  gdb_122611                   OCCCC1CNC1=O       3.62624    0.738450    0.643400   3.8047   76.39 -0.2487  0.0316  0.2804  1715.8824  0.170695 -440.303544 -440.293727 -440.292783 -440.339328  34.796 -1886.850537 -1898.465101 -1909.727005 -1752.800809
122611  gdb_122612                   OCCCC1COC1=N       3.70676    0.724740    0.635260   2.2655   76.63 -0.2621  0.0233  0.2854  1731.2570  0.170737 -440.279339 -440.269740 -440.268795 -440.314903  34.264 -1871.661682 -1883.413043 -1894.674319 -1737.473902
122612  gdb_122613                   OCCCC1COC1=O       3.76729    0.726580    0.638310   4.6667   71.97 -0.2687  0.0092  0.2779  1710.3306  0.158532 -460.182959 -460.173422 -460.172478 -460.218632  33.318 -1823.453303 -1834.355017 -1845.023925 -1696.071486
122613  gdb_122614                   OCCCC1NCC1=O       4.23696    0.648160    0.584510   1.4183   77.12 -0.2426 -0.0245  0.2182  1861.1951  0.169539 -440.270696 -440.260791 -440.259846 -440.306791  34.979 -1866.238121 -1877.797465 -1889.058741 -1732.383549
122614  gdb_122615                   OCCCC1OCC1=O       4.32327    0.657160    0.596400   1.3364   73.54 -0.2570 -0.0323  0.2246  1816.7468  0.156848 -460.150692 -460.140902 -460.139957 -460.186764  34.053 -1803.205470 -1813.948424 -1824.616704 -1676.074029
122615  gdb_122616                 C1CN(C1=O)CCCO       3.82492    0.689210    0.624780   3.4732   78.28 -0.2402  0.0389  0.2792  1789.3735  0.170400 -440.301824 -440.291910 -440.290966 -440.338275  34.459 -1885.771222 -1897.324917 -1908.586821 -1752.140042
122616  gdb_122617                   OCCNC1COC1=N       3.63569    0.832560    0.711370   2.4664   74.07 -0.2284  0.0268  0.2552  1562.6854  0.159436 -456.316979 -456.307588 -456.306644 -456.352281  33.452 -1746.676949 -1757.669652 -1768.338560 -1618.702136
122617  gdb_122618                   OCCNC1COC1=O       3.69117    0.832570    0.712600   4.1398   69.09 -0.2346  0.0094  0.2440  1540.7172  0.147452 -476.221259 -476.212022 -476.211077 -476.256506  32.421 -1698.882726 -1709.083512 -1719.158797 -1577.610964
122618  gdb_122619                   OCCOC1CCC1=O       3.58793    0.852790    0.720590   2.5606   73.40 -0.2347 -0.0316  0.2031  1554.2389  0.157306 -460.151752 -460.142258 -460.141314 -460.187429  33.822 -1803.870629 -1814.799326 -1825.468234 -1676.491322
122619  gdb_122620                   OCCOC1CNC1=O       3.57909    0.870040    0.734550   3.2204   69.98 -0.2411  0.0170  0.2581  1505.4081  0.146904 -476.220663 -476.211301 -476.210357 -476.256177  32.933 -1698.508731 -1708.631078 -1718.706990 -1577.404514
122620  gdb_122621                   OCCOC1COC1=N       3.66219    0.859020    0.730250   1.7039   70.28 -0.2635  0.0083  0.2717  1513.6924  0.146854 -476.196515 -476.187345 -476.186401 -476.231837  32.457 -1683.355643 -1693.598473 -1703.674385 -1562.130945
122621  gdb_122622                   OCCOC1COC1=O       3.72524    0.851200    0.726100   2.3706   65.40 -0.2631 -0.0095  0.2536  1501.1778  0.134791 -496.099519 -496.090470 -496.089526 -496.134895  31.476 -1634.760719 -1644.190924 -1653.673840 -1520.307470
122622  gdb_122623                    CC1CCC1CCCO       3.78615    0.642800    0.585470   1.3388   89.61 -0.2611  0.0803  0.3415  1975.6972  0.228252 -389.481944 -389.471234 -389.470290 -389.518458  39.180 -2283.392927 -2298.891144 -2313.118028 -2116.938007
122623  gdb_122624                    CC1CCC1OCCO       3.29422    0.843880    0.733310   2.1704   82.83 -0.2539  0.0747  0.3286  1625.7228  0.204890 -425.407844 -425.397701 -425.396757 -425.443847  37.124 -2100.561277 -2114.637559 -2127.678451 -1946.900638
122624  gdb_122625                    CC1COC1CCCO       3.72786    0.674300    0.607980   2.7359   82.72 -0.2407  0.0799  0.3206  1883.8301  0.204378 -425.406383 -425.395749 -425.394805 -425.443624  37.486 -2099.644486 -2113.412661 -2126.453553 -1946.760704
122625  gdb_122626                    CC1OCC1CCCO       3.75550    0.655340    0.594170   2.2784   82.38 -0.2401  0.0764  0.3165  1905.3367  0.204387 -425.406064 -425.395487 -425.394543 -425.442966  37.485 -2099.444311 -2113.248254 -2126.289146 -1946.347803
122626  gdb_122627                    CC1OCC1OCCO       3.23638    0.874680    0.741670   1.2617   75.71 -0.2510  0.0680  0.3190  1557.5582  0.180776 -461.329498 -461.319447 -461.318503 -461.366079  35.509 -1915.065224 -1927.421504 -1939.276404 -1774.882224
122627  gdb_122628                    CCCCC1CCC1C       3.71268    0.646340    0.588630   0.1120   96.92 -0.2758  0.0843  0.3601  2052.1559  0.251648 -353.561903 -353.550973 -353.550028 -353.598628  40.453 -2469.901152 -2487.039050 -2502.451299 -2290.463698
122628  gdb_122629                    CCCCC1CCC1O       3.43664    0.674430    0.608300   1.4540   89.42 -0.2518  0.0751  0.3270  1950.8674  0.228398 -389.488649 -389.478079 -389.477135 -389.524929  39.132 -2287.600375 -2303.186443 -2317.413327 -2120.998618
122629  gdb_122630                    CCCCC1COC1C       3.68730    0.658670    0.596910   1.8309   89.65 -0.2389  0.0833  0.3222  1982.4210  0.227826 -389.486120 -389.475339 -389.474395 -389.523154  38.751 -2286.013404 -2301.467069 -2315.693953 -2119.884789
122630  gdb_122631                    CCCCC1OCC1C       3.65168    0.678630    0.611590   1.6944   90.04 -0.2391  0.0858  0.3249  1957.7928  0.227823 -389.486646 -389.475806 -389.474862 -389.524080  38.747 -2286.343474 -2301.760115 -2315.986999 -2120.465863
122631  gdb_122632                    CCCCC1OCC1O       3.66708    0.693930    0.624470   2.3085   83.13 -0.2433  0.0627  0.3060  1876.9032  0.204109 -425.410422 -425.399820 -425.398876 -425.447312  37.635 -2102.178995 -2115.967251 -2129.008143 -1949.074957
122632  gdb_122633                    CCCOC1CCC1C       3.77010    0.720240    0.649580   0.8481   90.37 -0.2410  0.0850  0.3261  1868.3416  0.227592 -389.484925 -389.474172 -389.473228 -389.521744  38.933 -2285.263531 -2300.734766 -2314.961650 -2119.000002
122633  gdb_122634                    CCCOC1CCC1O       3.38667    0.775310    0.689690   2.4933   83.06 -0.2456  0.0793  0.3249  1742.1680  0.204451 -425.412086 -425.401808 -425.400864 -425.448369  37.417 -2103.223170 -2117.214738 -2130.255631 -1949.738234
122634  gdb_122635                    CCCOC1COC1C       3.75227    0.732470    0.656530   2.2039   83.24 -0.2437  0.0789  0.3226  1805.4571  0.203616 -425.407052 -425.396446 -425.395502 -425.444159  37.266 -2100.064290 -2113.850035 -2126.890927 -1947.096421
122635  gdb_122636                    CCOCC1CCC1C       3.46203    0.743870    0.661850   0.8609   90.57 -0.2480  0.0833  0.3313  1834.9064  0.227855 -389.480408 -389.469768 -389.468824 -389.516788  38.752 -2282.429073 -2297.971216 -2312.198100 -2115.890067
122636  gdb_122637                    CCOCC1CCC1O       3.55223    0.743450    0.664000   1.4872   83.05 -0.2528  0.0675  0.3203  1778.4155  0.204381 -425.406516 -425.396145 -425.395200 -425.442770  37.510 -2099.727945 -2113.661155 -2126.701420 -1946.224811
122637  gdb_122638                    CCOCC1COC1C       3.78273    0.728110    0.653650   1.9911   83.39 -0.2406  0.0854  0.3260  1806.0393  0.203805 -425.404349 -425.393794 -425.392850 -425.441270  37.121 -2098.368133 -2112.185881 -2125.226773 -1945.283548
122638  gdb_122639                    CCOCC1OCC1C       3.45525    0.806940    0.706360   1.4568   82.81 -0.2432  0.0722  0.3154  1691.7766  0.204020 -425.403415 -425.392883 -425.391939 -425.440601  37.042 -2097.782040 -2111.614221 -2124.655113 -1944.863744
122639  gdb_122640                    CCOCC1OCC1O       3.82626    0.746170    0.664310   2.7000   76.68 -0.2431  0.0578  0.3010  1745.3883  0.179983 -461.325895 -461.315474 -461.314530 -461.362982  36.012 -1912.804309 -1924.928411 -1936.783311 -1772.938828
122640  gdb_122641                    COCCC1CCC1C       3.83023    0.672680    0.611160   0.9748   90.41 -0.2493  0.0827  0.3320  1937.3746  0.227913 -389.474840 -389.464162 -389.463218 -389.511399  38.651 -2278.935103 -2294.453401 -2308.680285 -2112.508421
122641  gdb_122642                    COCCC1CCC1O       3.53489    0.711770    0.638590   1.8509   83.37 -0.2469  0.0738  0.3207  1827.7081  0.204273 -425.400362 -425.389893 -425.388949 -425.436659  37.535 -2095.866255 -2109.737969 -2122.778861 -1942.390104
122642  gdb_122643                    COCCC1COC1C       3.79576    0.686190    0.619780   2.0288   83.18 -0.2416  0.0824  0.3240  1869.4829  0.204051 -425.398720 -425.388176 -425.387232 -425.435674  36.957 -2094.835885 -2108.660536 -2121.701428 -1941.772007
122643  gdb_122644                    COCCC1OCC1C       3.74261    0.708870    0.636190   1.2322   83.44 -0.2433  0.0843  0.3276  1843.8362  0.204097 -425.399314 -425.388720 -425.387776 -425.436548  36.960 -2095.208625 -2109.001901 -2122.042793 -1942.320450
122644  gdb_122645                    COCCC1OCC1O       3.76425    0.725210    0.649700   2.2052   76.53 -0.2455  0.0606  0.3061  1765.1486  0.180326 -461.322863 -461.312489 -461.311544 -461.359597  35.870 -1910.901702 -1923.055296 -1934.909569 -1770.814710
122645  gdb_122646                    OCCCC1CCC1O       3.51360    0.677010    0.609750   1.6082   82.52 -0.2535  0.0730  0.3264  1866.0655  0.204666 -425.407800 -425.397301 -425.396357 -425.444106  38.051 -2100.533667 -2114.386555 -2127.427447 -1947.063163
122646  gdb_122647                    OCCCC1OCC1O       3.74278    0.689680    0.620970   2.9967   75.81 -0.2450  0.0611  0.3061  1803.0952  0.180661 -461.330296 -461.319888 -461.318944 -461.367076  36.377 -1915.565976 -1927.698235 -1939.553135 -1775.507850
122647  gdb_122648                    OCCOC1CCC1O       2.73848    0.935090    0.873670   2.0553   75.37 -0.2546  0.0629  0.3175  1449.0973  0.181512 -461.333864 -461.324104 -461.323160 -461.369605  35.781 -1917.804928 -1930.343813 -1942.198713 -1777.094820
122648  gdb_122649                   CCCCC1CCC=C1       5.00253    0.620370    0.575790   0.1543   95.89 -0.2335  0.0293  0.2628  2039.3158  0.229642 -352.381104 -352.371046 -352.370102 -352.417010  37.308 -2356.790772 -2372.698753 -2386.925637 -2190.210350
122649  gdb_122650                   CCCCC1COC=N1       5.11103    0.650240    0.608260   1.3988   83.61 -0.2464  0.0232  0.2696  1885.9451  0.194813 -404.373858 -404.364182 -404.363238 -404.409842  34.472 -2067.306438 -2080.787214 -2093.235110 -1920.267274
122650  gdb_122651                   CCCCC1OCC=C1       4.79518    0.671060    0.622790   1.4092   88.96 -0.2293  0.0187  0.2480  1882.7620  0.205311 -388.303473 -388.293598 -388.292654 -388.339395  35.822 -2171.743388 -2185.988470 -2199.029362 -2018.287945
122651  gdb_122652                   CCCOC1CCC=C1       5.29533    0.669960    0.623270   0.8331   89.44 -0.2410  0.0225  0.2635  1886.9439  0.205521 -388.301421 -388.291520 -388.290576 -388.337634  35.792 -2170.455740 -2184.684506 -2197.725398 -2017.182901
122652  gdb_122653                   CCCOC1OCC=C1       4.90484    0.729290    0.684080   0.7851   81.85 -0.2510  0.0107  0.2617  1728.4116  0.181731 -424.230441 -424.220921 -424.219977 -424.266070  34.077 -1989.581918 -2002.272032 -2014.126932 -1849.057552
122653  gdb_122654                   CCOCC1CCC=C1       4.90451    0.695720    0.636540   0.8994   89.41 -0.2340  0.0300  0.2640  1841.8498  0.205702 -388.300902 -388.291083 -388.290139 -388.336713  35.615 -2170.130062 -2184.410285 -2197.451177 -2016.604966
122654  gdb_122655                   CCOCC1COC=N1       4.92954    0.755900    0.694290   1.4588   76.38 -0.2475  0.0220  0.2695  1645.6666  0.171160 -440.290305 -440.280970 -440.280026 -440.326180  32.731 -1878.542945 -1890.459969 -1901.721873 -1744.550321
122655  gdb_122656                   CCOCC1OCC=C1       3.29981    1.040320    0.859750   2.1905   81.22 -0.2251  0.0107  0.2357  1397.8590  0.181622 -424.217189 -424.207681 -424.206736 -424.252832  34.155 -1981.266169 -1993.963813 -2005.818086 -1840.750588
122656  gdb_122657                   COCCC1CCC=C1       5.28191    0.642430    0.595920   0.9758   89.27 -0.2368  0.0263  0.2631  1926.6652  0.205804 -388.293859 -388.284020 -388.283076 -388.329681  35.546 -2165.710517 -2179.978189 -2193.019081 -2012.192322
122657  gdb_122658                   COCCC1COC=N1       5.37156    0.676830    0.631820   0.9146   77.02 -0.2493  0.0201  0.2694  1772.4495  0.171108 -440.286543 -440.277112 -440.276168 -440.322355  32.674 -1876.182257 -1888.039039 -1899.300943 -1742.150099
122658  gdb_122659                   COCCC1OCC=C1       5.06624    0.696260    0.645240   1.1047   82.27 -0.2333  0.0162  0.2496  1774.5739  0.181549 -424.216204 -424.206562 -424.205618 -424.251999  34.049 -1980.648072 -1993.261631 -2005.116531 -1840.227873
122659  gdb_122660                   OCCCC1CCC=C1       5.13857    0.616870    0.572820   1.3640   88.53 -0.2345  0.0284  0.2630  1963.0880  0.206200 -388.301200 -388.291334 -388.290390 -388.337021  36.048 -2170.317060 -2184.567789 -2197.608682 -2016.798238
122660  gdb_122661                   OCCCC1COC=N1       5.28125    0.644940    0.604220   2.4535   76.32 -0.2478  0.0221  0.2699  1813.7491  0.171393 -440.293482 -440.284023 -440.283079 -440.329278  33.194 -1880.536541 -1892.375754 -1903.637658 -1746.494344
122661  gdb_122662                   OCCCC1OCC=C1       4.94381    0.666070    0.619170   2.4469   81.64 -0.2309  0.0172  0.2481  1811.0358  0.181879 -424.223240 -424.213572 -424.212628 -424.259019  34.556 -1985.063226 -1997.660469 -2009.515369 -1844.632987
122662  gdb_122663                   OCCOC1CCC=C1       4.50426    0.776950    0.692890   2.4132   81.79 -0.2503  0.0147  0.2650  1646.1591  0.182810 -424.224583 -424.215293 -424.214348 -424.260054  33.962 -1985.905970 -1998.740412 -2010.594684 -1845.282458
122663  gdb_122664                   OCCOC1OCC=C1       3.33207    1.144330    0.920990   2.7864   74.25 -0.2431  0.0002  0.2433  1280.4355  0.159417 -460.156237 -460.147613 -460.146669 -460.190415  31.850 -1806.685007 -1818.159637 -1828.828545 -1678.365064
122664  gdb_122665                    CCCCC1CCCC1       4.63554    0.602040    0.557110   0.0436   96.69 -0.2953  0.0833  0.3786  2131.3539  0.253458 -353.588280 -353.577677 -353.576733 -353.625419  38.881 -2486.452957 -2503.796051 -2519.208927 -2307.275292
122665  gdb_122666                    CCCCC1CCCO1       4.77876    0.635330    0.588150   1.4927   90.32 -0.2373  0.0872  0.3245  2010.9136  0.229343 -389.513155 -389.502810 -389.501865 -389.550063  37.341 -2302.978110 -2318.705368 -2332.931625 -2136.770429
122666  gdb_122667                    CCCCC1CCOC1       4.87655    0.606710    0.561810   1.7783   89.63 -0.2373  0.0823  0.3196  2062.7185  0.229393 -389.507712 -389.497287 -389.496343 -389.544731  37.282 -2299.562579 -2315.239636 -2329.466520 -2133.424551
122667  gdb_122668                    CCCCC1COCO1       5.03406    0.634330    0.592930   1.3207   82.56 -0.2511  0.0880  0.3391  1945.3705  0.205727 -425.434933 -425.424901 -425.423957 -425.471530  35.540 -2117.559868 -2131.705804 -2144.746696 -1964.271970
122668  gdb_122669                    CCCCC1OCCO1       5.10413    0.645810    0.597670   0.9944   83.30 -0.2526  0.0908  0.3434  1944.2086  0.205560 -425.438816 -425.428671 -425.427727 -425.476033  35.612 -2119.996486 -2134.071513 -2147.112405 -1967.097643
122669  gdb_122670                    CCCOC1CCCC1       3.95797    0.710140    0.681200   0.8360   89.92 -0.2424  0.0839  0.3263  1832.8043  0.229462 -389.509373 -389.499111 -389.498167 -389.546414  37.261 -2300.604871 -2316.384213 -2330.611097 -2134.480649
122670  gdb_122671                    CCCOC1CCCO1       4.42086    0.725230    0.686540   0.5839   82.86 -0.2571  0.0896  0.3467  1771.7013  0.206079 -425.442284 -425.432382 -425.431438 -425.478665  35.450 -2122.172687 -2136.400199 -2149.441091 -1968.749247
122671  gdb_122672                    CCCOC1CCOC1       4.20053    0.709480    0.680950   1.7832   83.03 -0.2415  0.0850  0.3265  1782.3789  0.205436 -425.427739 -425.417686 -425.416742 -425.464483  35.637 -2113.045569 -2127.178326 -2140.219218 -1959.849914
122672  gdb_122673                    CCOCC1CCCC1       4.55687    0.672410    0.612690   0.7998   90.42 -0.2480  0.0861  0.3341  1932.9732  0.229499 -389.507697 -389.497398 -389.496454 -389.544551  37.197 -2299.553166 -2315.309290 -2329.536174 -2133.311599
122673  gdb_122674                    CCOCC1CCCO1       3.14623    0.993030    0.810130   2.0125   82.69 -0.2385  0.0807  0.3192  1495.5495  0.206015 -425.426650 -425.416760 -425.415816 -425.462894  35.544 -2112.362211 -2126.597253 -2139.638145 -1958.852802
122674  gdb_122675                    CCOCC1CCOC1       4.37007    0.717810    0.670600   1.6413   83.17 -0.2475  0.0842  0.3317  1778.0788  0.206041 -425.427228 -425.417344 -425.416400 -425.463429  35.303 -2112.724912 -2126.963718 -2140.004610 -1959.188520
122675  gdb_122676                    CCOCC1COCO1       4.88845    0.727160    0.669500   1.9505   75.49 -0.2539  0.0821  0.3360  1716.0382  0.182044 -461.349824 -461.340116 -461.339172 -461.386518  33.808 -1927.819972 -1940.391487 -1952.246387 -1787.707880
122676  gdb_122677                    CCOCC1OCCO1       2.89699    1.019590    0.938580   1.5312   75.14 -0.2482  0.0814  0.3296  1384.7752  0.181880 -461.353345 -461.343578 -461.342634 -461.389573  33.768 -1930.029431 -1942.563924 -1954.418824 -1789.624920
122677  gdb_122678                    COCCC1CCCC1       4.88756    0.623100    0.576230   1.0331   90.15 -0.2491  0.0803  0.3294  2015.2999  0.229671 -389.501264 -389.490883 -389.489938 -389.538420  37.106 -2295.516401 -2311.221069 -2325.447325 -2129.464342
122678  gdb_122679                    COCCC1CCCO1       5.04922    0.658580    0.608600   1.3868   83.70 -0.2414  0.0848  0.3262  1898.0651  0.205617 -425.426061 -425.415962 -425.415018 -425.462806  35.550 -2111.992609 -2126.096501 -2139.137393 -1958.797581
122679  gdb_122680                    COCCC1CCOC1       5.16173    0.627600    0.580710   1.2434   83.13 -0.2403  0.0807  0.3210  1948.6848  0.205732 -425.420364 -425.410189 -425.409245 -425.457254  35.467 -2108.417690 -2122.473891 -2135.514783 -1955.313651
122680  gdb_122681                    COCCC1COCO1       5.33184    0.657340    0.613380   0.7029   76.04 -0.2526  0.0880  0.3407  1834.3454  0.181954 -461.347621 -461.337824 -461.336880 -461.384110  33.767 -1926.437570 -1938.953237 -1950.808137 -1786.196838
122681  gdb_122682                    COCCC1OCCO1       5.39352    0.671340    0.620300   1.7855   76.70 -0.2504  0.0886  0.3390  1828.8937  0.181758 -461.350967 -461.341068 -461.340124 -461.387802  33.858 -1928.537215 -1940.988876 -1952.843776 -1788.513602
122682  gdb_122683                  C1CCC(C1)CCCO       4.75536    0.598360    0.553710   1.2867   89.40 -0.2611  0.0810  0.3420  2055.1423  0.229872 -389.508503 -389.498034 -389.497090 -389.546168  37.659 -2300.058938 -2315.708385 -2329.935269 -2134.326281
122683  gdb_122684                    OCCCC1CCCO1       4.92227    0.630420    0.584660   2.3583   83.03 -0.2386  0.0833  0.3219  1937.0963  0.205902 -425.432958 -425.422815 -425.421871 -425.469740  36.080 -2116.320538 -2130.396820 -2143.437712 -1963.148729
122684  gdb_122685                    OCCCC1CCOC1       5.01133    0.602930    0.558420   2.8338   82.36 -0.2381  0.0773  0.3154  1986.6790  0.206063 -425.427557 -425.417347 -425.416402 -425.464459  35.986 -2112.931362 -2126.965601 -2140.005865 -1959.834854
122685  gdb_122686                    OCCCC1COCO1       5.18966    0.629450    0.589330   2.4900   75.32 -0.2526  0.0786  0.3313  1871.2924  0.182317 -461.354579 -461.344772 -461.343827 -461.390952  34.258 -1930.803777 -1943.313169 -1955.167442 -1790.490255
122686  gdb_122687                  C1COC(O1)CCCO       5.26610    0.640930    0.593800   1.1210   76.04 -0.2543  0.0807  0.3350  1870.9000  0.182061 -461.358682 -461.348705 -461.347761 -461.395955  34.370 -1933.378447 -1945.781162 -1957.636062 -1793.629682
122687  gdb_122688                  C1CCC(C1)OCCO       3.14153    0.849120    0.829400   2.2131   82.30 -0.2550  0.0748  0.3298  1549.9151  0.206667 -425.432324 -425.422668 -425.421724 -425.468778  35.477 -2115.922697 -2130.304576 -2143.345468 -1962.545065
122688  gdb_122689                    OCCOC1CCCO1       3.96884    0.823800    0.753400   2.3019   75.36 -0.2599  0.0818  0.3416  1564.8726  0.183201 -461.365222 -461.355860 -461.354915 -461.401097  33.713 -1937.482356 -1950.270989 -1962.125262 -1796.856334
122689  gdb_122690                    OCCOC1CCOC1       3.71602    0.825420    0.760650   1.3472   75.49 -0.2483  0.0738  0.3221  1551.0998  0.182624 -461.350432 -461.340960 -461.340016 -461.386538  33.854 -1928.201498 -1940.921105 -1952.776005 -1787.720430
122690  gdb_122691                  CCCCN=C(C#N)N       4.57875    0.592480    0.580900   5.1564   85.71 -0.2560 -0.0385  0.2175  1967.8988  0.169714 -399.347389 -399.336727 -399.335783 -399.384183  37.490 -1890.164412 -1901.248731 -1912.510635 -1756.644302
122691  gdb_122692                  COCCN=C(C#N)N       5.19289    0.629490    0.594890   4.1067   79.32 -0.2497 -0.0416  0.2082  1834.9286  0.145960 -435.257929 -435.247515 -435.246571 -435.294910  35.661 -1697.694224 -1707.156432 -1717.232344 -1577.406396
122692  gdb_122693                C(CN=C(C#N)N)CO       3.73404    0.839730    0.733570   7.0234   77.22 -0.2444 -0.0278  0.2165  1514.0993  0.147343 -435.272557 -435.262690 -435.261746 -435.307642  35.363 -1706.873426 -1716.678881 -1726.754793 -1585.395841
122693  gdb_122694                  CCCCN=C(C=O)N       4.64901    0.573390    0.561440   2.8246   85.85 -0.2422 -0.0593  0.1829  2041.8185  0.180793 -420.430715 -420.419985 -420.419041 -420.467767  37.861 -1954.380546 -1966.310747 -1978.165647 -1814.388935
122694  gdb_122695                  COCCN=C(C=O)N       3.59494    0.840060    0.726390   3.7291   77.56 -0.2339 -0.0559  0.1780  1555.6418  0.157901 -456.345011 -456.335028 -456.334084 -456.380657  35.256 -1764.267281 -1774.888499 -1785.557407 -1636.508331
122695  gdb_122696                C(CN=C(C=O)N)CO       3.43412    0.844940    0.723200   4.7259   77.15 -0.2311 -0.0507  0.1804  1547.5879  0.158304 -456.354838 -456.344831 -456.343886 -456.390295  35.837 -1770.433812 -1781.039969 -1791.708250 -1642.556263
122696  gdb_122697                   CCCCN=C1CCO1       5.69088    0.564070    0.546750   2.0707   87.77 -0.2460  0.0317  0.2777  2121.0338  0.193488 -404.352048 -404.341931 -404.340987 -404.389037  35.629 -2053.620466 -2066.824511 -2079.272407 -1907.211949
122697  gdb_122698                   COCCN=C1CCO1       6.82135    0.567750    0.544130   2.4414   81.04 -0.2462  0.0268  0.2730  2054.6311  0.169628 -440.264672 -440.254764 -440.253820 -440.301582  33.885 -1862.458007 -1874.015468 -1885.277372 -1729.114855
122698  gdb_122699                   C1COC1=NCCCO       5.85261    0.560550    0.543560   2.2884   80.31 -0.2479  0.0302  0.2781  2042.9833  0.170042 -440.271481 -440.261561 -440.260616 -440.308361  34.369 -1866.730716 -1878.280647 -1889.541923 -1733.368738
122699  gdb_122700                   CC(C)N=COCCO       4.47449    0.555170    0.522710   2.5530   85.52 -0.2543  0.0186  0.2730  2184.8838  0.191110 -441.483486 -441.472324 -441.471380 -441.521763  38.950 -1999.423142 -2011.970812 -2024.418708 -1853.566832
122700  gdb_122701                   CCCOC=NC(C)C       5.84129    0.480980    0.466620   2.7850   93.28 -0.2445  0.0271  0.2716  2501.0278  0.214114 -405.561129 -405.549442 -405.548498 -405.599600  40.639 -2184.478056 -2198.474016 -2212.107904 -2025.628545
122701  gdb_122702                   CCCOC=NC1CC1       9.64287    0.462760    0.461550   2.7842   92.04 -0.2256  0.0257  0.2514  2470.7617  0.192140 -404.335946 -404.325432 -404.324488 -404.373209  36.872 -2043.516316 -2056.471240 -2068.919136 -1897.279737
122702  gdb_122703                   C1CC1N=COCCO       6.09856    0.538510    0.517460   2.5215   84.22 -0.2342  0.0174  0.2516  2146.3134  0.169202 -440.258235 -440.248294 -440.247350 -440.294943  35.161 -1858.418732 -1869.955485 -1881.217389 -1724.948822
122703  gdb_122704                    CCCOC=NCC#C       3.00394    0.679580    0.586460   2.8133   84.98 -0.2463  0.0246  0.2709  1933.1592  0.167678 -403.110529 -403.099843 -403.098899 -403.147794  37.232 -1902.407740 -1913.477626 -1924.739530 -1769.543377
122704  gdb_122705                    CCCOC=NCC#N       3.08443    0.679590    0.588850   2.2681   80.46 -0.2646  0.0066  0.2711  1899.3596  0.157446 -419.218797 -419.208473 -419.207529 -419.255884  35.153 -1821.742713 -1832.150577 -1842.819485 -1695.144027
122705  gdb_122706                    C#CCN=COCCO       2.84779    0.803050    0.728760   1.6137   77.51 -0.2490  0.0202  0.2691  1608.3001  0.144499 -439.032202 -439.021933 -439.020989 -439.069124  35.681 -1716.923610 -1726.477434 -1736.553346 -1596.958949
122706  gdb_122707                  C(COC=NCC#N)O       4.34151    0.617190    0.572160   1.5672   73.53 -0.2756 -0.0037  0.2719  1881.6007  0.134189 -455.140487 -455.130522 -455.129578 -455.177523  33.619 -1636.269251 -1645.124658 -1654.607574 -1522.753500
122707  gdb_122708                    CCCCN=CNC=O       3.26650    0.584320    0.501770   1.8437   86.98 -0.2484 -0.0167  0.2317  2178.4931  0.181532 -420.443779 -420.433284 -420.432340 -420.480513  36.552 -1962.578323 -1974.655989 -1986.510889 -1822.387165
122708  gdb_122709                    CCCCN=COC=O       7.70708    0.478060    0.456490   4.4478   80.94 -0.2617 -0.0234  0.2384  2352.6117  0.168255 -440.311105 -440.300518 -440.299573 -440.348233  35.838 -1891.595133 -1902.726515 -1913.987791 -1758.388777
122709  gdb_122710                    CCCOC=NCC=O       8.29565    0.429090    0.424890   4.3580   82.93 -0.2404 -0.0200  0.2203  2563.7213  0.167025 -440.290576 -440.279635 -440.278691 -440.329281  36.261 -1878.713000 -1889.622244 -1900.884148 -1746.496226
122710  gdb_122711                    COCCN=CNC=O       4.91186    0.514970    0.482930   1.2404   81.29 -0.2470 -0.0252  0.2218  2211.3230  0.157746 -456.356644 -456.346341 -456.345397 -456.393845  34.737 -1771.567094 -1781.987508 -1792.656416 -1644.783920
122711  gdb_122712                    COCCN=COC=O      10.85533    0.438620    0.436100   3.3560   77.17 -0.2577 -0.0268  0.2309  2411.5287  0.144275 -476.220959 -476.210577 -476.209633 -476.258364  34.073 -1698.694473 -1708.176762 -1718.252674 -1578.776876
122712  gdb_122713                  C(CN=CNC=O)CO       3.34924    0.575890    0.496470   2.5488   79.55 -0.2503 -0.0205  0.2298  2116.1490  0.158195 -456.363538 -456.353286 -456.352342 -456.400096  35.262 -1775.893141 -1786.345558 -1797.014466 -1648.706479
122713  gdb_122714                  C(CN=COC=O)CO       8.03736    0.475280    0.453820   5.0216   73.74 -0.2645 -0.0245  0.2400  2273.3703  0.144797 -476.230500 -476.220114 -476.219170 -476.267492  34.568 -1704.681537 -1714.161315 -1724.237227 -1584.504778
122714  gdb_122715                  C(COC=NCC=O)O       5.15604    0.500840    0.477750   3.5728   75.22 -0.2465 -0.0249  0.2215  2223.4715  0.143995 -476.212318 -476.201906 -476.200962 -476.250792  34.605 -1693.272168 -1702.735631 -1712.811543 -1574.025378
122715  gdb_122716                     CCCCN=COCC       4.39579    0.484150    0.443300   2.7722   91.81 -0.2397  0.0299  0.2696  2558.2856  0.214742 -405.553703 -405.542041 -405.541096 -405.592770  39.984 -2179.818174 -2193.829822 -2207.463083 -2021.342658
122716  gdb_122717                     CCCN=COCCO       5.31807    0.475050    0.455310   2.4754   85.67 -0.2535  0.0187  0.2722  2470.1683  0.191716 -441.479883 -441.468732 -441.467788 -441.518947  38.196 -1997.162227 -2009.716799 -2022.164695 -1851.799767
122717  gdb_122718                     CCCN=COCCC       5.64632    0.459600    0.431820   2.8017   92.09 -0.2398  0.0303  0.2702  2639.2727  0.214721 -405.553755 -405.542051 -405.541107 -405.592857  40.021 -2179.850804 -2193.836097 -2207.469985 -2021.397252
122718  gdb_122719                     CCCOC=NCCO       6.65523    0.452440    0.437690   4.7052   86.11 -0.2449  0.0135  0.2584  2548.4926  0.191933 -441.481670 -441.470538 -441.469594 -441.520381  38.022 -1998.283585 -2010.850080 -2023.297976 -1852.699615
122719  gdb_122720                     CCOC=NCCCO       3.29059    0.542730    0.489150   2.0253   84.05 -0.2424  0.0309  0.2734  2278.6586  0.191518 -441.473173 -441.461890 -441.460946 -441.511419  38.607 -1992.951641 -2005.423383 -2017.871279 -1847.075879
122720  gdb_122721                     CCOC=NCCOC       9.20369    0.428010    0.426100   2.4047   86.40 -0.2365  0.0212  0.2577  2627.2494  0.190917 -441.468053 -441.456561 -441.455617 -441.507514  38.152 -1989.738795 -2002.079387 -2014.527283 -1844.625456
122721  gdb_122722                   C(CO)N=COCCO       4.16327    0.541180    0.502640   3.8722   78.31 -0.2513  0.0055  0.2568  2180.6275  0.169059 -477.403409 -477.392888 -477.391944 -477.441076  36.328 -1812.840871 -1824.013041 -1835.274945 -1679.716719
122722  gdb_122723                    CCCCCC#CC#C       9.01508    0.401370    0.388860   1.4534  103.11 -0.2392 -0.0077  0.2315  2757.9413  0.179545 -349.916426 -349.905422 -349.904478 -349.953775  38.802 -2065.886385 -2077.646531 -2089.501431 -1926.953382
122723  gdb_122724                    CCCCCC#CC#N       9.05067    0.399470    0.387140   5.6189   95.78 -0.2813 -0.0352  0.2461  2720.5661  0.169487 -366.017608 -366.007021 -366.006077 -366.054809  36.432 -1980.774829 -1991.907466 -2003.169370 -1848.126329
122724  gdb_122725                    CCCOCC#CC#C       8.89508    0.432900    0.417100   1.5339   96.31 -0.2435 -0.0220  0.2215  2564.7658  0.155443 -385.827119 -385.816353 -385.815409 -385.864322  37.082 -1873.512206 -1883.643966 -1894.312874 -1747.602525
122725  gdb_122726                    CCCOCC#CC#N       8.80716    0.431550    0.415660   5.6957   88.73 -0.2769 -0.0498  0.2271  2526.4425  0.145285 -401.926807 -401.916425 -401.915480 -401.963918  34.808 -1787.463152 -1796.946695 -1807.021980 -1667.873114
122726  gdb_122727                    CCOCCC#CC#C      10.92500    0.421610    0.410110   1.3916   96.12 -0.2424 -0.0118  0.2305  2585.3692  0.155843 -385.834129 -385.823446 -385.822502 -385.871101  36.979 -1877.911044 -1888.094887 -1898.763795 -1751.856408
122727  gdb_122728                    CCOCCC#CC#N      11.05678    0.419110    0.407920   5.2217   88.87 -0.2730 -0.0397  0.2333  2550.4903  0.145676 -401.934821 -401.924527 -401.923582 -401.971667  34.691 -1792.492009 -1802.030773 -1812.106057 -1672.735681
122728  gdb_122729                    COCCCC#CC#C       9.50881    0.412720    0.399490   1.9514   96.18 -0.2410 -0.0095  0.2315  2630.5453  0.155742 -385.828272 -385.817486 -385.816542 -385.865499  37.018 -1874.235724 -1884.354934 -1895.023842 -1748.341103
122729  gdb_122730                    COCCCC#CC#N       9.55211    0.410680    0.397660   6.0775   88.85 -0.2683 -0.0372  0.2311  2593.6691  0.145640 -401.929124 -401.918740 -401.917795 -401.966241  34.679 -1788.917090 -1798.399378 -1808.474663 -1669.330817
122730  gdb_122731                    C#CC#CCCCCO       9.47057    0.398020    0.385610   1.6405   95.34 -0.2405 -0.0093  0.2312  2674.6721  0.156143 -385.836206 -385.825417 -385.824473 -385.873332  37.518 -1879.214380 -1889.331708 -1900.000616 -1753.256381
122731  gdb_122732                  C(CCO)CC#CC#N       9.51810    0.396060    0.383850   5.1614   88.02 -0.2768 -0.0369  0.2399  2637.5046  0.146060 -401.937234 -401.926848 -401.925904 -401.974265  35.160 -1794.006188 -1803.487221 -1813.563133 -1674.365949
122732  gdb_122733                  C(CO)NCC#CC#N       4.92735    0.491440    0.458100   6.1153   84.62 -0.2443 -0.0410  0.2033  2258.2584  0.135171 -417.972510 -417.962527 -417.961583 -418.008859  34.107 -1667.538024 -1676.382763 -1685.865679 -1553.847198
122733  gdb_122734                    C#CC#CCOCCO       4.79952    0.517030    0.478350   1.9971   88.27 -0.2500 -0.0288  0.2212  2198.1176  0.132706 -421.749524 -421.739376 -421.738432 -421.786064  35.275 -1688.487412 -1697.229240 -1706.712156 -1575.276631
122734  gdb_122735                  C(COCC#CC#N)O       4.81557    0.512910    0.475240   4.7961   80.74 -0.2772 -0.0566  0.2206  2169.0975  0.122444 -437.848490 -437.838693 -437.837749 -437.884950  33.091 -1601.985296 -1610.058200 -1618.948120 -1495.101688
122735  gdb_122736                    CCCCCC#CC=O      10.47622    0.377220    0.368240   4.2380   92.76 -0.2619 -0.0565  0.2054  2881.5372  0.179434 -387.082557 -387.071301 -387.070357 -387.121839  37.509 -2033.459230 -2045.060616 -2056.915516 -1895.483178
122736  gdb_122737                    CCCOCC#CC=O      10.32301    0.407230    0.395630   4.0390   86.24 -0.2674 -0.0616  0.2058  2674.3436  0.155331 -422.993640 -422.982684 -422.981740 -423.031931  35.861 -1841.329779 -1851.341685 -1862.010593 -1715.846804
122737  gdb_122738                    CCOCCC#CC=O      12.13748    0.397640    0.388760   4.2882   86.12 -0.2649 -0.0595  0.2053  2697.3134  0.155587 -423.000189 -422.989233 -422.988289 -423.038798  35.806 -1845.439336 -1855.451242 -1866.120150 -1720.155909
122738  gdb_122739                    COCCCC#CC=O      11.17396    0.387270    0.377820   4.3000   85.98 -0.2635 -0.0583  0.2053  2749.4695  0.155613 -422.994380 -422.983344 -422.982400 -423.033418  35.755 -1841.794136 -1851.755841 -1862.424749 -1716.779910
122739  gdb_122740                  C(CCO)CC#CC=O      11.11044    0.373710    0.364800   4.4375   85.17 -0.2631 -0.0577  0.2053  2796.7650  0.155995 -423.002267 -422.991214 -422.990270 -423.041240  36.249 -1846.743299 -1856.694337 -1867.363245 -1721.688286
122740  gdb_122741                  C(COCC#CC=O)O       5.40693    0.478570    0.450030   2.7996   78.30 -0.2727 -0.0674  0.2053  2305.2437  0.132523 -458.915619 -458.905242 -458.904298 -458.953352  34.126 -1656.037667 -1664.635167 -1674.118083 -1543.319480
122741  gdb_122742                     CCC#CCCCCO       7.15357    0.376770    0.371660   1.4391   93.03 -0.2401  0.0608  0.3009  2957.2628  0.203331 -388.270331 -388.258521 -388.257576 -388.310679  40.149 -2150.946485 -2163.977337 -2177.017601 -2000.268396
122742  gdb_122743                     CCC#CCCCOC       6.93737    0.392760    0.386380   0.9060   93.81 -0.2410  0.0620  0.3030  2899.3517  0.202948 -388.262624 -388.250840 -388.249896 -388.302875  39.644 -2146.110273 -2159.157440 -2172.198332 -1995.371316
122743  gdb_122744                     CCC#CCOCCO       4.18635    0.486600    0.464720   2.3449   86.37 -0.2493  0.0342  0.2835  2431.1593  0.179817 -424.185898 -424.174680 -424.173736 -424.226226  37.989 -1961.630785 -1973.255389 -1985.110289 -1824.055084
122744  gdb_122745                     CCCCCC#CCC       6.72577    0.381730    0.376050   0.1885  100.53 -0.2382  0.0638  0.3020  3036.4116  0.226747 -352.350400 -352.338387 -352.337443 -352.390851  41.418 -2337.523736 -2352.204936 -2366.431820 -2173.795342
122745  gdb_122746                     CCCCCC#CCO       6.70243    0.379390    0.371220   1.2408   93.45 -0.2400  0.0382  0.2781  2965.6758  0.203028 -388.265140 -388.253309 -388.252365 -388.305190  40.187 -2147.689086 -2160.706760 -2173.747652 -1996.823999
122746  gdb_122747                     CCCOCC#CCC       6.25729    0.416490    0.406010   0.6990   94.17 -0.2409  0.0436  0.2844  2809.5130  0.202589 -388.262910 -388.251126 -388.250182 -388.302997  39.766 -2146.289740 -2159.336908 -2172.377800 -1995.447872
122747  gdb_122748                     CCCOCC#CCO       7.00060    0.405150    0.396510   1.2330   87.13 -0.2492  0.0319  0.2810  2772.4333  0.178885 -424.177326 -424.165754 -424.164810 -424.216493  38.532 -1956.251777 -1967.654243 -1979.509143 -1817.947539
122748  gdb_122749                     CCC#CCCOCC       7.54062    0.401580    0.397110   1.0254   93.84 -0.2426  0.0610  0.3036  2849.9589  0.202855 -388.268809 -388.257054 -388.256110 -388.308918  39.722 -2149.991416 -2163.056781 -2176.097673 -1999.163353
122749  gdb_122750                     CCOCCC#CCO       7.25990    0.402680    0.393070   1.6150   86.77 -0.2451  0.0352  0.2803  2767.8602  0.179127 -424.183441 -424.171866 -424.170922 -424.223234  38.493 -1960.088995 -1971.489578 -1983.344478 -1822.177577
122750  gdb_122751                     COCCCC#CCO       7.45759    0.385230    0.378770   1.1991   86.72 -0.2427  0.0363  0.2790  2848.7969  0.179216 -424.177276 -424.165667 -424.164723 -424.217127  38.417 -1956.220402 -1967.599650 -1979.454550 -1818.345379
122751  gdb_122752                   C(CCO)CC#CCO       6.64098    0.379200    0.369130   1.9247   85.94 -0.2418  0.0369  0.2786  2866.4004  0.179612 -424.185047 -424.173418 -424.172474 -424.225057  38.918 -1961.096774 -1972.463472 -1984.318372 -1823.321526
122752  gdb_122753                   C(COCC#CCO)O       4.32164    0.477400    0.456070   1.2853   78.83 -0.2621  0.0244  0.2864  2374.9102  0.156438 -460.103172 -460.092270 -460.091326 -460.141776  36.635 -1773.386242 -1783.431406 -1794.100314 -1647.843654
122753  gdb_122754                  CCCCCC(=O)C#C       5.56852    0.516550    0.479650   2.6502   87.53 -0.2624 -0.0544  0.2080  2274.2367  0.178888 -387.082272 -387.071315 -387.070371 -387.119654  38.219 -2033.280390 -2045.069401 -2056.924301 -1894.112071
122754  gdb_122755                  CCCCCC(=O)C#N       5.58360    0.513760    0.477350   3.8054   82.14 -0.2945 -0.0837  0.2108  2249.2001  0.168309 -403.182959 -403.172313 -403.171369 -403.220137  36.408 -1947.858217 -1958.953204 -1970.215108 -1814.939261
122755  gdb_122756                  CCCCNC(=N)C#N       5.14912    0.548770    0.502590   3.5399   84.82 -0.2493 -0.0382  0.2111  2158.0444  0.169990 -399.353103 -399.342308 -399.341363 -399.390928  36.945 -1893.749998 -1904.750859 -1916.012135 -1760.876850
122756  gdb_122757                  CCCCNC(=O)C#C       4.69458    0.577620    0.560470   3.6246   85.31 -0.2543 -0.0231  0.2312  2034.3592  0.168592 -403.150901 -403.140120 -403.139176 -403.189104  37.514 -1927.741533 -1938.751806 -1950.013710 -1795.465774
122757  gdb_122758                  CCCCOC(=N)C#C       5.18068    0.572780    0.522420   0.7921   85.78 -0.2637 -0.0252  0.2385  2107.0671  0.168448 -403.126218 -403.115693 -403.114749 -403.162900  37.036 -1912.252729 -1923.423644 -1934.685548 -1779.022528
122758  gdb_122759                  CCCCOC(=N)C#N       5.24061    0.569600    0.520380   3.3133   80.41 -0.2940 -0.0518  0.2422  2081.9671  0.157974 -419.227700 -419.217495 -419.216551 -419.264243  35.126 -1827.329426 -1837.811964 -1848.480872 -1700.389375
122759  gdb_122760                  CCCCOC(=O)C#C       5.28462    0.572150    0.522930   2.0979   81.12 -0.2770 -0.0391  0.2379  2085.7321  0.156139 -423.026617 -423.016156 -423.015212 -423.063551  36.080 -1862.023143 -1872.345666 -1883.014574 -1735.688639
122760  gdb_122761                  CCCCOC(=O)C#N       5.27836    0.569950    0.521050   4.6837   75.83 -0.3139 -0.0669  0.2469  2060.6758  0.145623 -439.126227 -439.116075 -439.115131 -439.163024  34.251 -1775.925144 -1785.552387 -1795.628299 -1655.882044
122761  gdb_122762                  CCCNCC(=O)C#N       6.04571    0.540360    0.504240   3.7330   80.57 -0.2422 -0.0885  0.1536  2131.9362  0.156866 -419.218999 -419.208506 -419.207562 -419.256055  35.652 -1821.869470 -1832.171285 -1842.840193 -1695.251332
122762  gdb_122763                  CCCOCC(=O)C#C       5.99997    0.563110    0.521470   3.5791   81.40 -0.2650 -0.0569  0.2081  2089.5642  0.154770 -422.993573 -422.982855 -422.981910 -423.030852  36.514 -1841.287736 -1851.448989 -1862.117270 -1715.169722
122763  gdb_122764                  CCCOCC(=O)C#N       6.02679    0.560140    0.519120   4.2339   76.20 -0.2839 -0.0865  0.1974  2064.6052  0.144068 -439.093434 -439.082991 -439.082047 -439.130575  34.795 -1755.347241 -1764.791879 -1774.867791 -1635.520005
122764  gdb_122765                  CCOCCC(=O)C#C       5.50805    0.560100    0.514900   1.8299   80.99 -0.2557 -0.0585  0.1973  2098.4648  0.154880 -422.999749 -422.989014 -422.988070 -423.037182  36.558 -1845.163232 -1855.313817 -1865.982725 -1719.141854
122765  gdb_122766                  CCOCCC(=O)C#N       5.51429    0.557160    0.512470   3.7555   75.65 -0.2692 -0.0880  0.1811  2073.8791  0.144258 -439.099721 -439.089295 -439.088351 -439.136944  34.760 -1759.292390 -1768.747696 -1778.823608 -1639.516610
122766  gdb_122767          C[NH2+]CC[N-]C(=O)C#N       5.80026    0.560380    0.517390  20.0245   81.43 -0.1708 -0.0374  0.1334  2048.8906  0.147487 -435.208865 -435.198707 -435.197763 -435.246045  34.037 -1666.906122 -1676.528973 -1686.604885 -1546.743169
122767  gdb_122768                  COCCCC(=O)C#C       5.91480    0.533760    0.495590   3.6786   80.97 -0.2557 -0.0569  0.1988  2152.1223  0.155019 -422.994500 -422.983758 -422.982814 -423.031901  36.440 -1841.869437 -1852.015630 -1862.684538 -1715.827979
122768  gdb_122769                  COCCCC(=O)C#N       5.93766    0.530820    0.493220   4.0509   75.61 -0.2657 -0.0864  0.1793  2126.9499  0.144432 -439.094815 -439.084386 -439.083442 -439.131969  34.635 -1756.213831 -1765.667254 -1775.743166 -1636.394752
122769  gdb_122770                  COCCNC(=N)C#N       3.26219    0.743020    0.618990   4.2275   78.19 -0.2487 -0.0375  0.2112  1756.2975  0.146860 -435.268044 -435.257930 -435.256985 -435.304597  34.617 -1704.041478 -1713.691938 -1723.767223 -1583.485076
122770  gdb_122771                  COCCNC(=O)C#C       3.15642    0.753850    0.634460   3.8771   78.49 -0.2556 -0.0218  0.2338  1738.8667  0.145050 -439.065820 -439.055479 -439.054535 -439.102827  35.501 -1738.019207 -1747.527851 -1757.603763 -1618.107885
122771  gdb_122772                  COCCOC(=N)C#C       3.47653    0.728130    0.628940   1.2846   78.86 -0.2564 -0.0255  0.2308  1768.5235  0.144521 -439.037239 -439.027041 -439.026096 -439.073836  35.190 -1720.084373 -1729.682750 -1739.758035 -1599.915772
122772  gdb_122773                  COCCOC(=N)C#N       3.49724    0.727860    0.630400   3.6422   73.57 -0.2675 -0.0521  0.2153  1737.9844  0.134033 -455.138575 -455.128694 -455.127750 -455.175052  33.286 -1635.069453 -1643.977571 -1653.460487 -1521.202925
122773  gdb_122774                  COCCOC(=O)C#C       3.50576    0.729020    0.630380   2.7142   74.15 -0.2635 -0.0396  0.2239  1745.3290  0.132228 -458.937512 -458.927383 -458.926439 -458.974408  34.231 -1669.775721 -1678.528844 -1688.011760 -1556.532309
122774  gdb_122775                  COCCOC(=O)C#N       3.47309    0.733470    0.635470   5.1235   68.94 -0.2750 -0.0673  0.2077  1709.0330  0.121707 -475.036956 -475.027136 -475.026191 -475.073772  32.401 -1583.573555 -1591.631398 -1600.520690 -1476.657316
122775  gdb_122776          [NH3+]CCC[N-]C(=O)C#N       3.28003    0.934270    0.797880   7.9470   77.62 -0.2609 -0.0312  0.2297  1431.6915  0.148233 -435.278235 -435.269057 -435.268113 -435.312786  33.193 -1710.436422 -1720.674231 -1730.750143 -1588.623747
122776  gdb_122777                  C#CC(=O)CCCCO       5.73633    0.512760    0.476190   1.3738   80.13 -0.2641 -0.0558  0.2083  2194.9972  0.155471 -423.002281 -422.991536 -422.990592 -423.039536  36.936 -1846.752084 -1856.896395 -1867.565303 -1720.619010
122777  gdb_122778                C(CCO)CC(=O)C#N       5.75504    0.509870    0.473830   3.8543   74.77 -0.2744 -0.0852  0.1892  2170.2272  0.144868 -439.102719 -439.092284 -439.091340 -439.139766  35.128 -1761.173662 -1770.623320 -1780.699232 -1641.287440
122778  gdb_122779                C(CNC(=N)C#N)CO       5.29721    0.545030    0.499170   3.8247   77.38 -0.2511 -0.0396  0.2115  2080.6744  0.146555 -435.272405 -435.261819 -435.260875 -435.309847  35.679 -1706.778044 -1716.132321 -1726.208233 -1586.779498
122779  gdb_122780                  C#CC(=O)NCCCO       4.87848    0.566200    0.539000   3.2603   78.11 -0.2575 -0.0242  0.2333  2000.3054  0.145146 -439.070063 -439.059501 -439.058557 -439.107709  36.227 -1740.681728 -1750.051692 -1760.127604 -1621.171384
122780  gdb_122781                  OCCCOC(=N)C#C       5.31935    0.568960    0.518960   0.5661   78.38 -0.2648 -0.0267  0.2381  2031.2280  0.144954 -439.045249 -439.034910 -439.033965 -439.081896  35.768 -1725.110720 -1734.620619 -1744.695903 -1604.973494
122781  gdb_122782                  OCCCOC(=N)C#N       5.38549    0.565760    0.516920   4.1723   73.03 -0.2778 -0.0536  0.2242  2006.0715  0.134461 -455.146422 -455.136402 -455.135458 -455.182933  33.858 -1639.993516 -1648.814410 -1658.297327 -1526.148324
122782  gdb_122783                  C#CC(=O)OCCCO       5.42325    0.568390    0.519460   1.4050   73.76 -0.2741 -0.0409  0.2332  2009.8841  0.132632 -458.945513 -458.935241 -458.934297 -458.982393  34.811 -1674.796421 -1683.459810 -1692.942726 -1561.542969
122783  gdb_122784                C(CO)COC(=O)C#N       5.42103    0.566250    0.517660   5.1156   68.50 -0.2839 -0.0689  0.2150  1984.5684  0.122095 -475.044772 -475.034803 -475.033859 -475.081552  32.981 -1588.478165 -1596.442509 -1605.332429 -1481.539336
122784  gdb_122785                  C#CC(=O)CNCCO       3.15530    0.932660    0.813810   2.7583   78.03 -0.2193 -0.0720  0.1473  1432.0457  0.144787 -439.042438 -439.032274 -439.031329 -439.078856  35.811 -1723.346792 -1732.966505 -1743.041789 -1603.065867
122785  gdb_122786                C(CO)NCC(=O)C#N       2.99977    0.822320    0.714720   4.2130   70.54 -0.2477 -0.0832  0.1645  1553.8526  0.134079 -455.139976 -455.129907 -455.128962 -455.176863  34.151 -1635.948593 -1644.738740 -1654.221028 -1522.339344
122786  gdb_122787                  C#CC(=O)COCCO       3.74903    0.868890    0.747130   4.7712   74.14 -0.2474 -0.0740  0.1734  1485.9502  0.132451 -458.919654 -458.909823 -458.908879 -458.955581  34.390 -1658.569665 -1667.509786 -1676.992702 -1544.718198
122787  gdb_122788                C(COCC(=O)C#N)O       3.75680    0.857850    0.740270   3.4328   68.54 -0.2636 -0.1023  0.1613  1470.2898  0.121572 -475.017354 -475.007707 -475.006763 -475.053394  32.849 -1571.273123 -1579.439525 -1588.329445 -1463.869938
122788  gdb_122789                  CCCCCC(=O)C=O       4.42740    0.534160    0.483700   1.1937   81.03 -0.2499 -0.0933  0.1565  2247.7695  0.178855 -424.258216 -424.247308 -424.246364 -424.295998  37.188 -2007.010980 -2018.830112 -2030.685012 -1867.837642
122789  gdb_122790                  CCCCNC(=N)C=O       6.53069    0.506990    0.477410   3.9262   84.19 -0.2358 -0.0663  0.1695  2280.8267  0.180668 -420.426667 -420.415771 -420.414827 -420.464449  37.485 -1951.840389 -1963.666424 -1975.521324 -1812.306860
122790  gdb_122791                  CCCCNC(=O)C=O       5.19772    0.536570    0.527440   5.4028   79.94 -0.2478 -0.0707  0.1771  2130.1152  0.168432 -440.322556 -440.311836 -440.310891 -440.360732  36.465 -1898.780738 -1909.828662 -1921.089938 -1766.232012
122791  gdb_122792                  CCCCOC(=N)C=O       6.60681    0.527330    0.494320   2.6674   79.26 -0.2682 -0.0744  0.1938  2198.6253  0.168666 -440.305361 -440.294928 -440.293984 -440.342182  35.825 -1887.990721 -1899.218739 -1910.480643 -1754.591720
122792  gdb_122793                  CCCCOC(=O)C=O       4.16452    0.600330    0.531590   2.1374   74.70 -0.2638 -0.0831  0.1808  2046.7318  0.156114 -460.201574 -460.191099 -460.190155 -460.239033  35.093 -1835.134383 -1845.447493 -1856.116401 -1708.873297
122793  gdb_122794                  CCCOCC(=O)C=O       4.73859    0.583880    0.526620   1.7513   75.12 -0.2532 -0.0971  0.1562  2061.2918  0.154719 -460.169258 -460.158593 -460.157648 -460.206755  35.557 -1814.855802 -1825.049686 -1835.717966 -1688.618561
122794  gdb_122795                  CCOCCC(=O)C=O       4.37518    0.582410    0.520620   1.3028   74.66 -0.2543 -0.0969  0.1574  2068.6103  0.154804 -460.175542 -460.164845 -460.163901 -460.213465  35.544 -1818.799068 -1828.972872 -1839.641780 -1692.829147
122795  gdb_122796                  COCCCC(=O)C=O       4.64906    0.552540    0.499950   1.6878   74.59 -0.2532 -0.0959  0.1573  2124.5263  0.154980 -460.170502 -460.159799 -460.158854 -460.208359  35.421 -1815.636423 -1825.806461 -1836.474742 -1689.625086
122796  gdb_122797                  COCCNC(=N)C=O       4.03612    0.657560    0.577420   4.5383   77.56 -0.2350 -0.0647  0.1703  1880.8205  0.157468 -456.341991 -456.331686 -456.330741 -456.378770  35.267 -1762.372204 -1772.791364 -1783.459644 -1635.324222
122797  gdb_122798                  COCCNC(=O)C=O       2.82580    0.814810    0.659660   3.0205   72.26 -0.2485 -0.0727  0.1758  1672.2035  0.145493 -476.246721 -476.236589 -476.235645 -476.283636  34.105 -1714.860360 -1724.499526 -1734.575438 -1594.635283
122798  gdb_122799                  COCCOC(=N)C=O       4.26783    0.654570    0.591110   3.2815   72.53 -0.2635 -0.0744  0.1892  1851.3523  0.144784 -476.216489 -476.206402 -476.205458 -476.253220  33.961 -1695.889508 -1705.556912 -1715.632824 -1575.548970
122799  gdb_122800                  COCCOC(=O)C=O       3.02088    0.780500    0.658440   2.5574   67.91 -0.2633 -0.0829  0.1804  1683.1942  0.132210 -496.112399 -496.102246 -496.101301 -496.150038  33.242 -1642.843035 -1651.580470 -1661.062759 -1529.809839
122800  gdb_122801                C(CCO)CC(=O)C=O       4.53588    0.529950    0.480090   1.6095   73.71 -0.2514 -0.0946  0.1568  2168.5719  0.155418 -460.178092 -460.167388 -460.166444 -460.215780  35.914 -1820.399216 -1830.568627 -1841.237535 -1694.281830
122801  gdb_122802                C(CNC(=N)C=O)CO       6.78554    0.503050    0.473250   3.3667   76.74 -0.2378 -0.0674  0.1704  2202.1261  0.157199 -456.346224 -456.335512 -456.334568 -456.383836  36.241 -1765.028450 -1775.192213 -1785.861121 -1638.503183
122802  gdb_122803                C(CNC(=O)C=O)CO       5.59471    0.525400    0.510430   5.3214   72.67 -0.2493 -0.0718  0.1775  2087.0677  0.144971 -476.241696 -476.231181 -476.230237 -476.279540  35.194 -1711.707128 -1721.105957 -1731.181869 -1592.065007
122803  gdb_122804                  OCCCOC(=N)C=O       6.83433    0.523330    0.490550   2.6024   71.90 -0.2698 -0.0758  0.1941  2120.5949  0.145183 -476.224349 -476.214117 -476.213173 -476.261078  34.549 -1700.821729 -1710.398144 -1720.474056 -1580.479935
122804  gdb_122805                C(CO)COC(=O)C=O       6.81608    0.523870    0.490950   4.0933   67.73 -0.2659 -0.0843  0.1816  2100.6751  0.132524 -496.118928 -496.108639 -496.107695 -496.156232  33.873 -1646.940041 -1655.592135 -1665.075051 -1533.696629
122805  gdb_122806                C(CO)NCC(=O)C=O       2.98793    0.927690    0.808420   1.2866   71.25 -0.2224 -0.1080  0.1145  1435.9234  0.144683 -476.215920 -476.205762 -476.204818 -476.252850  34.891 -1695.532456 -1705.155306 -1715.231218 -1575.316791
122806  gdb_122807                C(COCC(=O)C=O)O       3.58149    0.865170    0.737170   2.1002   67.24 -0.2535 -0.1117  0.1418  1490.6545  0.132274 -496.093510 -496.083660 -496.082716 -496.129925  33.537 -1630.990017 -1639.917588 -1649.400504 -1517.188750
122807  gdb_122808                   CCC(=N)OCCCO       3.76973    0.583000    0.524400   2.5607   81.11 -0.2628  0.0338  0.2966  2123.6973  0.192145 -441.490726 -441.479505 -441.478561 -441.529000  38.494 -2003.966307 -2016.476954 -2028.924850 -1858.108115
122808  gdb_122809                   CCC(=N)OCCOC       3.72351    0.772590    0.691500   3.1995   81.28 -0.2502  0.0401  0.2902  1730.0692  0.192062 -441.482903 -441.471933 -441.470988 -441.520579  37.841 -1999.057304 -2011.725456 -2024.172724 -1852.823861
122809  gdb_122810                   CCC(=O)CCCCO       6.95754    0.461140    0.439470   1.0983   83.59 -0.2417 -0.0066  0.2350  2490.8955  0.202340 -425.452246 -425.440519 -425.439574 -425.491473  39.881 -2128.423932 -2141.506239 -2154.546504 -1976.786382
122810  gdb_122811                   CCC(=O)CCCOC       7.10125    0.479850    0.457070   3.4144   84.53 -0.2434 -0.0078  0.2356  2444.5326  0.201941 -425.444502 -425.432803 -425.431859 -425.483803  39.359 -2123.564502 -2136.664380 -2149.705272 -1971.973388
122811  gdb_122812                   CCC(=O)COCCO       2.96414    0.921580    0.787710   2.9429   76.86 -0.2389 -0.0357  0.2032  1536.5374  0.180196 -461.367252 -461.356775 -461.355831 -461.404583  36.901 -1938.756199 -1950.845160 -1962.700060 -1799.043830
122812  gdb_122813                   CCC(=O)NCCCO       4.67380    0.519520    0.515180   2.9131   81.23 -0.2419  0.0367  0.2787  2227.9706  0.192298 -441.519922 -441.508473 -441.507528 -441.559249  39.038 -2022.287059 -2034.654634 -2047.101903 -1877.089635
122813  gdb_122814                   CCC(=O)NCCOC       3.93012    0.638460    0.577260   3.4694   81.89 -0.2401  0.0383  0.2784  1998.2928  0.192282 -441.515653 -441.504446 -441.503502 -441.554332  38.272 -2019.608224 -2032.127656 -2044.575552 -1874.004173
122814  gdb_122815                   CCC(=O)OCCCO       6.85959    0.505750    0.477980   1.1287   77.00 -0.2663  0.0200  0.2864  2287.4157  0.179627 -461.399893 -461.388646 -461.387702 -461.438707  37.766 -1959.238720 -1970.844499 -1982.699399 -1820.456947
122815  gdb_122816                   CCC(=O)OCCOC       4.35828    0.623830    0.571410   2.4713   77.56 -0.2598  0.0213  0.2811  2009.3090  0.179246 -461.391999 -461.380916 -461.379972 -461.430665  37.168 -1954.285164 -1965.993855 -1977.848755 -1815.410520
122816  gdb_122817                   CCCCCC(=O)CC       6.71898    0.465010    0.443170   2.3961   90.96 -0.2399 -0.0052  0.2347  2574.3311  0.225752 -389.532130 -389.520194 -389.519250 -389.571528  41.151 -2314.885094 -2329.613985 -2343.840869 -2150.239910
122817  gdb_122818                   CCCCCC(=O)CO       6.84921    0.461810    0.440520   3.7259   84.08 -0.2414 -0.0066  0.2347  2502.1083  0.202086 -425.445507 -425.433839 -425.432895 -425.484502  39.872 -2124.195149 -2137.314479 -2150.355371 -1972.412017
122818  gdb_122819                   CCCCCC(=O)NC       6.43033    0.476900    0.458850   3.3009   88.83 -0.2409  0.0384  0.2793  2480.3195  0.215653 -405.597836 -405.586061 -405.585117 -405.636959  40.316 -2207.512029 -2221.452769 -2235.086657 -2049.071654
122819  gdb_122820                   CCCCCC(=O)OC       7.02221    0.479830    0.456720   1.5175   84.10 -0.2670  0.0198  0.2867  2450.3517  0.203249 -425.475831 -425.464390 -425.463446 -425.514352  38.942 -2143.223732 -2156.485507 -2169.526399 -1991.143160
122820  gdb_122821                   CCCCNC(=O)CC       5.24795    0.522570    0.513660   3.3445   88.45 -0.2399  0.0382  0.2782  2304.9740  0.215746 -405.600575 -405.588917 -405.587972 -405.640189  40.303 -2209.230776 -2223.244934 -2236.878195 -2051.098508
122821  gdb_122822                   CCCCNC(=O)CO       4.14748    0.554550    0.542300   4.1009   81.22 -0.2402  0.0264  0.2667  2148.5814  0.191856 -441.512862 -441.501240 -441.500296 -441.552808  39.227 -2017.856846 -2030.115862 -2042.563758 -1873.047849
122822  gdb_122823                   CCCCNC(=O)NC       5.94739    0.509340    0.493530   3.5495   85.76 -0.2354  0.0672  0.3026  2333.3505  0.204563 -421.655430 -421.643687 -421.642742 -421.694557  40.043 -2095.048611 -2108.120251 -2121.160515 -1942.988120
122823  gdb_122824                   CCCCNC(=O)OC       4.76220    0.556780    0.549310   2.2121   80.96 -0.2463  0.0644  0.3107  2140.5391  0.192628 -441.537608 -441.526296 -441.525352 -441.576448  38.362 -2033.385184 -2045.838727 -2058.286623 -1887.882162
122824  gdb_122825                   CCCCOC(=N)CO       6.58848    0.507530    0.478210   2.4182   81.50 -0.2568  0.0401  0.2968  2316.9626  0.191945 -441.495171 -441.483834 -441.482890 -441.533382  38.657 -2006.755584 -2019.193440 -2031.641336 -1860.857859
122825  gdb_122826                   CCCCOC(=N)OC       6.64123    0.526740    0.495560   1.1072   81.73 -0.2547  0.0624  0.3171  2276.6469  0.192353 -441.499795 -441.488828 -441.487884 -441.537116  37.904 -2009.657186 -2022.327220 -2034.775116 -1863.200978
122826  gdb_122827                   CCCCOC(=O)CC       6.62907    0.509780    0.481810   1.8783   84.34 -0.2641  0.0220  0.2861  2367.0444  0.203110 -425.480811 -425.469366 -425.468422 -425.519699  39.037 -2146.348726 -2159.607992 -2172.648884 -1994.498451
122827  gdb_122828                   CCCCOC(=O)CN       6.67176    0.506820    0.479160   2.0415   80.56 -0.2442  0.0181  0.2623  2332.5909  0.192479 -441.522792 -441.511400 -441.510456 -441.561622  38.525 -2024.088010 -2036.491353 -2048.939249 -1878.578713
122828  gdb_122829                   CCCCOC(=O)CO       6.94509    0.506990    0.479510   3.3148   77.23 -0.2679  0.0068  0.2747  2292.8155  0.180011 -461.402362 -461.391429 -461.390484 -461.440051  37.362 -1960.788040 -1972.590857 -1984.445129 -1821.300319
122829  gdb_122830                   CCCCOC(=O)NC       6.76695    0.519390    0.489700   2.3651   81.65 -0.2473  0.0686  0.3159  2303.9273  0.192363 -441.539527 -441.528054 -441.527110 -441.578205  38.516 -2034.589373 -2046.941888 -2059.389784 -1888.984695
122830  gdb_122831                   CCCNCC(=O)OC       3.96981    0.621900    0.588740   1.4496   80.27 -0.2237  0.0153  0.2390  1998.8610  0.192387 -441.512913 -441.501747 -441.500803 -441.550878  38.120 -2017.888849 -2030.434009 -2042.881905 -1871.836757
122831  gdb_122832                   CCCOCC(=N)OC       2.22438    0.951050    0.834460   2.0141   80.14 -0.2496  0.0227  0.2722  1556.9616  0.192054 -441.477207 -441.466261 -441.465317 -441.514884  37.916 -1995.483013 -2008.166224 -2020.614121 -1849.250198
122832  gdb_122833                   CCCOCC(=O)CC       6.94533    0.507850    0.482090   3.2660   84.79 -0.2423 -0.0075  0.2348  2368.8125  0.201598 -425.443492 -425.431796 -425.430852 -425.482739  39.475 -2122.930718 -2136.032478 -2149.073370 -1971.305718
122833  gdb_122834                   CCCOCC(=O)CO       2.93589    0.697820    0.623900   2.9651   76.41 -0.2547 -0.0302  0.2245  1858.4407  0.178948 -461.368303 -461.357390 -461.356446 -461.406186  37.624 -1939.415711 -1951.231078 -1963.085978 -1800.049727
122834  gdb_122835                   CCCOCC(=O)NC       6.61334    0.521100    0.499660   3.9514   82.51 -0.2428  0.0302  0.2730  2280.8122  0.191396 -441.507926 -441.496316 -441.495372 -441.547322  38.724 -2014.759462 -2027.026007 -2039.473903 -1869.605335
122835  gdb_122836                   CCCOCC(=O)OC       7.30496    0.525010    0.497400   2.3737   77.84 -0.2604  0.0174  0.2778  2249.6795  0.179079 -461.386744 -461.375503 -461.374559 -461.425192  37.308 -1950.987604 -1962.597148 -1974.452048 -1811.976163
122836  gdb_122837                   CCOCCC(=N)OC       6.74850    0.516580    0.487140   1.8161   82.07 -0.2451  0.0320  0.2771  2293.7546  0.191698 -441.485665 -441.474552 -441.473608 -441.523406  38.074 -2000.790484 -2013.368902 -2025.816798 -1854.597829
122837  gdb_122838                   CCC(=O)CCOCC       6.86997    0.499150    0.473500   1.5648   84.47 -0.2446 -0.0095  0.2352  2388.4993  0.201799 -425.450191 -425.438499 -425.437554 -425.489396  39.496 -2127.134401 -2140.238671 -2153.278936 -1975.483046
122838  gdb_122839                   CCOCCC(=O)CO       7.02464    0.495890    0.470120   2.9077   77.57 -0.2461 -0.0110  0.2351  2318.6961  0.178112 -461.363517 -461.352038 -461.351093 -461.402822  38.232 -1936.412453 -1947.872650 -1959.726922 -1797.938787
122839  gdb_122840                   CCOCCC(=O)NC       6.78389    0.511010    0.487260   2.6474   82.28 -0.2426  0.0348  0.2774  2306.6491  0.191662 -441.516061 -441.504487 -441.503543 -441.555264  38.688 -2019.864247 -2032.153384 -2044.601280 -1874.589011
122840  gdb_122841                   CCOCCC(=O)OC       7.17806    0.516490    0.489160   0.7116   77.68 -0.2531  0.0157  0.2688  2266.5780  0.179266 -461.393651 -461.382440 -461.381496 -461.432037  37.294 -1955.321809 -1966.950178 -1978.805078 -1816.271462
122841  gdb_122842                   CNC(=O)CCCCO       6.75592    0.472180    0.453310   2.3900   81.40 -0.2426  0.0368  0.2795  2402.4061  0.192216 -441.517979 -441.506396 -441.505452 -441.556989  39.062 -2021.067810 -2033.351298 -2045.799194 -1875.671464
122842  gdb_122843                   CNC(=O)CCCOC       6.76391    0.492530    0.473800   4.1048   82.32 -0.2438  0.0362  0.2800  2352.2601  0.191842 -441.510110 -441.498565 -441.497621 -441.549137  38.534 -2016.129941 -2028.437275 -2040.885171 -1870.744264
122843  gdb_122844                   CNC(=O)COCCO       3.35122    0.900180    0.762650   4.4644   75.17 -0.2327  0.0086  0.2413  1532.8005  0.170040 -477.437534 -477.427210 -477.426266 -477.474279  35.867 -1834.254615 -1845.550405 -1856.812309 -1700.551900
122844  gdb_122845                   CNC(=O)NCCCO       6.40764    0.501490    0.482720   2.6020   78.40 -0.2376  0.0669  0.3044  2273.0890  0.181125 -457.574961 -457.563432 -457.562488 -457.613937  38.749 -1908.220356 -1919.648550 -1931.503450 -1769.180049
122845  gdb_122846                   CNC(=O)NCCOC       4.35374    0.626580    0.562380   3.7062   79.10 -0.2351  0.0695  0.3046  2003.7840  0.181065 -457.570813 -457.559524 -457.558580 -457.609276  37.981 -1905.617449 -1917.196245 -1929.051145 -1766.255230
122846  gdb_122847                   CNC(=O)OCCCO       7.00482    0.515240    0.485760   1.0697   74.29 -0.2488  0.0669  0.3156  2224.7646  0.168901 -477.458702 -477.447432 -477.446487 -477.497291  37.239 -1847.537726 -1858.239892 -1869.501168 -1714.992137
122847  gdb_122848                   CNC(=O)OCCOC       4.46254    0.635320    0.577110   2.6731   74.90 -0.2478  0.0673  0.3151  1960.9581  0.168492 -477.450817 -477.439697 -477.438753 -477.489627  36.630 -1842.589817 -1853.386110 -1864.648014 -1710.182908
122848  gdb_122849                   COC(=N)CCCCO       6.92945    0.474030    0.449860   1.3750   80.97 -0.2588  0.0369  0.2956  2396.4426  0.192491 -441.490042 -441.478908 -441.477964 -441.527609  38.407 -2003.537091 -2016.102331 -2028.550227 -1857.235250
122849  gdb_122850                   COC(=N)CNCCO       4.94126    0.598500    0.551840   2.6405   78.06 -0.2497  0.0288  0.2785  2006.8251  0.182213 -457.532135 -457.521606 -457.520662 -457.568920  36.855 -1881.346656 -1893.402358 -1905.257259 -1740.931477
122850  gdb_122851                   COC(=N)COCCO       3.84854    0.761290    0.683650   2.3559   73.57 -0.2606  0.0303  0.2909  1674.2593  0.169633 -477.409593 -477.399293 -477.398349 -477.445909  36.080 -1816.721386 -1828.032236 -1839.294140 -1682.749470
122851  gdb_122852                   COC(=N)OCCCO       6.90194    0.520190    0.489660   2.4393   74.26 -0.2560  0.0613  0.3173  2201.6022  0.168874 -477.418911 -477.408097 -477.407153 -477.456195  36.645 -1822.568515 -1833.556825 -1844.818729 -1689.204027
122852  gdb_122853                   COC(=O)CCCCO       7.28426    0.475760    0.452830   0.3013   76.75 -0.2641  0.0184  0.2825  2367.6933  0.179829 -461.395858 -461.384623 -461.383678 -461.434226  37.673 -1956.706721 -1968.320030 -1980.174303 -1817.645079
122853  gdb_122854                   COC(=O)CNCCO       5.37163    0.616210    0.589440   3.3652   73.27 -0.2405  0.0067  0.2472  1896.6039  0.169690 -477.437127 -477.426572 -477.425628 -477.474526  36.091 -1833.999219 -1845.150054 -1856.411958 -1700.706895
122854  gdb_122855                   COC(=O)COCCO       3.26121    0.895840    0.744570   3.8318   70.04 -0.2439 -0.0007  0.2432  1534.3288  0.156875 -497.313422 -497.303146 -497.302201 -497.350125  35.159 -1768.644157 -1779.081514 -1789.749794 -1641.652650
122855  gdb_122856                   COC(=O)NCCCO       5.20848    0.537640    0.532170   1.9319   73.89 -0.2489  0.0637  0.3126  2108.3228  0.169156 -477.456853 -477.445731 -477.444786 -477.495513  37.111 -1846.377462 -1857.172499 -1868.433775 -1713.876426
122856  gdb_122857                   COCCCC(=N)OC       4.47410    0.549370    0.513460   1.7197   82.12 -0.2517  0.0318  0.2836  2197.6414  0.192072 -441.479342 -441.468254 -441.467310 -441.517217  37.825 -1996.822744 -2009.416850 -2021.864746 -1850.714176
122857  gdb_122858                   COCCCC(=O)CO       7.25241    0.476410    0.454280   4.7057   77.65 -0.2449 -0.0093  0.2356  2373.0081  0.178279 -461.357764 -461.346332 -461.345388 -461.396611  38.083 -1932.802394 -1944.292083 -1956.146983 -1794.041328
122858  gdb_122859                   COCCCC(=O)OC       7.44646    0.495530    0.471420   2.5405   77.60 -0.2537  0.0173  0.2710  2322.1839  0.179435 -461.388066 -461.376859 -461.375915 -461.426495  37.153 -1951.817171 -1963.448051 -1975.302951 -1812.793807
122859  gdb_122860                   COCCNC(=O)CO       4.05700    0.633850    0.573300   4.8535   74.57 -0.2522  0.0246  0.2768  1933.5730  0.169171 -477.439749 -477.429107 -477.428163 -477.477331  36.408 -1835.644548 -1846.740789 -1858.002693 -1702.467058
122860  gdb_122861                   COCCNC(=O)OC       3.98296    0.665610    0.601420   2.4091   74.75 -0.2472  0.0646  0.3118  1889.4268  0.169009 -477.452335 -477.441411 -477.440467 -477.490625  36.390 -1843.542376 -1854.461660 -1865.723564 -1710.809162
122861  gdb_122862                   COCCOC(=N)CO       4.19402    0.623020    0.568850   1.7894   74.57 -0.2558  0.0329  0.2887  1962.0618  0.168674 -477.407569 -477.396915 -477.395971 -477.444870  36.472 -1815.451308 -1826.540020 -1837.801924 -1682.097488
122862  gdb_122863                   COCCOC(=N)OC       4.36717    0.649060    0.591260   1.0286   75.06 -0.2519  0.0616  0.3135  1926.3449  0.168418 -477.410883 -477.400249 -477.399304 -477.448173  36.061 -1817.530873 -1828.632135 -1839.893411 -1684.170150
122863  gdb_122864                   COCCOC(=O)CN       4.31131    0.623620    0.571550   2.6721   73.79 -0.2442  0.0175  0.2616  1969.6840  0.168616 -477.433961 -477.422926 -477.421982 -477.472776  36.658 -1832.012526 -1842.862156 -1854.124060 -1699.608754
122864  gdb_122865                   COCCOC(=O)CO       4.48482    0.622990    0.572480   3.8991   70.47 -0.2667  0.0063  0.2730  1932.5091  0.156108 -497.313411 -497.302813 -497.301869 -497.351205  35.517 -1768.637254 -1778.872553 -1789.541461 -1642.330360
122865  gdb_122866                 C(CO)COC(=O)CN       6.90587    0.502750    0.475290   2.2079   73.24 -0.2454  0.0162  0.2616  2253.0620  0.168973 -477.441818 -477.430605 -477.429660 -477.480756  37.266 -1836.942864 -1847.680798 -1858.942074 -1704.616276
122866  gdb_122867                 C(CCO)CC(=O)CO       7.11190    0.457810    0.436520   2.4888   76.71 -0.2432 -0.0081  0.2350  2419.5749  0.178665 -461.365622 -461.354146 -461.353201 -461.404538  38.608 -1937.733359 -1949.195439 -1961.049711 -1799.015592
122867  gdb_122868                 C(CNC(=O)CO)CO       5.85815    0.503660    0.489640   3.5645   74.28 -0.2432  0.0284  0.2717  2210.8352  0.168409 -477.432112 -477.420730 -477.419786 -477.471473  37.945 -1830.852261 -1841.484146 -1852.746050 -1698.791110
122868  gdb_122869                   OCCCOC(=N)CO       6.81952    0.503350    0.474290   1.1058   74.14 -0.2584  0.0383  0.2967  2237.6754  0.168483 -477.414398 -477.403262 -477.402318 -477.452513  37.383 -1819.736567 -1830.522819 -1841.784723 -1686.893539
122869  gdb_122870                 C(CO)COC(=O)CO       6.94953    0.503300    0.474860   2.0474   69.99 -0.2686  0.0184  0.2870  2218.2218  0.155947 -497.312984 -497.301939 -497.300995 -497.351259  36.560 -1768.369308 -1778.324110 -1788.993018 -1642.364245
122870  gdb_122871                 C(COCC(=O)CO)O       3.34344    0.856910    0.725340   4.6142   70.44 -0.2402 -0.0318  0.2085  1558.0437  0.156015 -497.281946 -497.271577 -497.270632 -497.318912  35.806 -1748.892683 -1759.271682 -1769.939963 -1622.066212
122871  gdb_122872                  CC(C)(C)CCCCO       3.74583    0.540650    0.534420   1.3508   93.20 -0.2614  0.0745  0.3359  2238.0251  0.249066 -390.702898 -390.690730 -390.689786 -390.740700  44.386 -2421.700931 -2438.061345 -2453.474221 -2242.683281
122872  gdb_122873                  CC(C)(C)COCCO       3.12521    0.738890    0.704870   2.0898   86.44 -0.2610  0.0678  0.3288  1777.4247  0.225649 -426.627407 -426.615759 -426.614815 -426.664840  42.294 -2237.996416 -2252.905402 -2267.132286 -2071.862153
122873  gdb_122874                  CC(C)(C)OCCCO       3.77897    0.586970    0.579050   2.2793   86.68 -0.2452  0.0790  0.3242  2072.0579  0.224878 -426.624911 -426.612882 -426.611937 -426.663007  43.041 -2236.430153 -2251.100059 -2265.326315 -2070.711929
122874  gdb_122875                  CC(C)(CCCCO)O       3.93564    0.545630    0.537140   0.1211   86.16 -0.2605  0.0647  0.3252  2176.5920  0.225387 -426.633167 -426.621212 -426.620267 -426.670771  43.293 -2241.610868 -2256.327209 -2270.553465 -2075.583909
122875  gdb_122876                  CC(C)(COCCO)O       3.27286    0.737380    0.708990   2.4180   79.41 -0.2629  0.0552  0.3181  1732.7512  0.202051 -462.556940 -462.545497 -462.544552 -462.594367  41.202 -2057.444506 -2070.704399 -2083.744663 -1904.421417
122876  gdb_122877                  CCCCCC(C)(C)C       3.67607    0.544670    0.538630   0.0492  100.56 -0.2928  0.0764  0.3692  2317.8893  0.272495 -354.782875 -354.770505 -354.769561 -354.820805  45.647 -2608.220451 -2626.231842 -2642.830710 -2416.168184
122877  gdb_122878                  CCCCCC(C)(C)O       3.85878    0.549680    0.541330   1.2585   93.50 -0.2587  0.0658  0.3246  2256.6597  0.248801 -390.713036 -390.700883 -390.699939 -390.750727  44.563 -2428.062617 -2444.432444 -2459.845320 -2248.975313
122878  gdb_122879                  CCCCOC(C)(C)C       3.70747    0.591230    0.583520   0.9685   94.01 -0.2435  0.0810  0.3245  2148.4915  0.248362 -390.705747 -390.693530 -390.692585 -390.743872  44.302 -2423.488704 -2439.818370 -2455.230619 -2244.673739
122879  gdb_122880                  CCCOCC(C)(C)C       3.77251    0.613360    0.606260   0.8513   94.07 -0.2495  0.0791  0.3286  2082.4768  0.248469 -390.704855 -390.692648 -390.691704 -390.742874  44.016 -2422.928966 -2439.264907 -2454.677784 -2244.047485
122880  gdb_122881                  CCCOCC(C)(C)O       3.98974    0.620450    0.612280   2.1959   87.03 -0.2542  0.0793  0.3334  2018.8289  0.225244 -426.635684 -426.623872 -426.622928 -426.673240  42.615 -2243.190308 -2257.996383 -2272.223267 -2077.133229
122881  gdb_122882                  CCOCCC(C)(C)C       3.72564    0.588470    0.580740   0.8865   94.24 -0.2474  0.0736  0.3209  2144.9581  0.248595 -390.700787 -390.688633 -390.687689 -390.738761  43.971 -2420.376259 -2436.745459 -2452.158335 -2241.466541
122882  gdb_122883                  CCOCCC(C)(C)O       3.92071    0.593780    0.583410   0.4181   87.11 -0.2460  0.0643  0.3103  2085.6957  0.224776 -426.631210 -426.619254 -426.618309 -426.669034  42.939 -2240.382833 -2255.098546 -2269.324803 -2074.493926
122883  gdb_122884                  CC(C)(C)CCCOC       3.78761    0.565250    0.559440   0.9526   94.04 -0.2496  0.0745  0.3241  2192.3250  0.248728 -390.695929 -390.683799 -390.682855 -390.733763  43.852 -2417.327820 -2433.712080 -2449.124956 -2238.330251
122884  gdb_122885                  CC(C)(CCCOC)O       3.98005    0.570820    0.562350   2.2623   87.02 -0.2496  0.0636  0.3133  2131.8330  0.225031 -426.625833 -426.613911 -426.612967 -426.663482  42.761 -2237.008717 -2251.745765 -2265.972650 -2071.009996
122885  gdb_122886                  CC(C)(C)OCCOC       3.13678    0.737240    0.704680   0.9224   87.19 -0.2414  0.0819  0.3233  1808.4127  0.224453 -426.617265 -426.605381 -426.604437 -426.655348  42.450 -2231.632220 -2246.393114 -2260.619998 -2065.905838
122886  gdb_122887                   CC(CCCCO)C#C       4.56759    0.506710    0.469880   1.8661   89.27 -0.2575  0.0578  0.3153  2312.6486  0.202775 -388.259217 -388.247736 -388.246792 -388.296835  40.782 -2143.972350 -2157.209652 -2170.250544 -1991.581162
122887  gdb_122888                   CC(CCCCO)C#N       4.62002    0.505150    0.469110   5.1422   83.98 -0.2712  0.0384  0.3097  2280.5051  0.192591 -404.368329 -404.357195 -404.356251 -404.405851  38.674 -2063.836940 -2076.402808 -2088.850704 -1917.762885
122888  gdb_122889                   CC(COCCO)C#C       4.23727    0.652850    0.586960   1.5397   82.43 -0.2645  0.0487  0.3131  1881.0449  0.179334 -424.181564 -424.170629 -424.169684 -424.218755  38.680 -1958.911161 -1970.713350 -1982.567622 -1819.366964
122889  gdb_122890                   CC(COCCO)C#N       4.26248    0.649820    0.584600   2.3782   77.21 -0.2743  0.0291  0.3033  1853.9420  0.169025 -440.289309 -440.278692 -440.277748 -440.326397  36.679 -1877.917946 -1889.030503 -1900.292407 -1744.686491
122890  gdb_122891                   CC(NCCCO)C#N       4.51407    0.529110    0.488710   5.4831   80.98 -0.2418  0.0299  0.2717  2192.5707  0.180856 -420.403040 -420.391938 -420.390994 -420.440765  38.219 -1937.014234 -1948.711002 -1960.565902 -1797.444937
122891  gdb_122892                   CC(OCCCO)C#C       4.32278    0.554900    0.510030   2.6148   82.81 -0.2527  0.0400  0.2927  2139.7898  0.178234 -424.173809 -424.162441 -424.161497 -424.212049  39.324 -1954.044828 -1965.575306 -1977.430206 -1815.158889
122892  gdb_122893                   CC(OCCCO)C#N       3.56036    0.612380    0.543550   3.1300   77.20 -0.2713  0.0190  0.2903  2004.7903  0.168157 -440.284819 -440.273864 -440.272920 -440.322396  37.251 -1875.100431 -1886.000890 -1897.262794 -1742.175827
122893  gdb_122894                   CCCCCC(C)C#C       4.46223    0.510690    0.473400   0.7963   96.66 -0.2562  0.0589  0.3152  2392.2244  0.226223 -352.339319 -352.327642 -352.326697 -352.377037  42.047 -2330.570309 -2345.462352 -2359.688609 -2165.126933
122894  gdb_122895                   CCCCCC(C)C#N       4.51129    0.509140    0.472630   4.2356   91.35 -0.3083  0.0396  0.3479  2360.1478  0.216046 -368.448638 -368.437306 -368.436361 -368.486284  39.938 -2250.564794 -2264.784147 -2278.417408 -2091.453612
122895  gdb_122896                   CCCCCC(N)C#N       4.63710    0.509770    0.473970   4.9308   87.79 -0.2613  0.0251  0.2864  2327.8126  0.205119 -384.488766 -384.477593 -384.476649 -384.526088  39.500 -2127.141303 -2140.571251 -2153.612143 -1974.204182
122896  gdb_122897                   CCCCCC(O)C#C       4.88257    0.509590    0.476850   1.2670   89.55 -0.2635  0.0339  0.2974  2334.5566  0.202546 -388.262854 -388.251410 -388.250466 -388.300388  40.810 -2146.254600 -2159.515120 -2172.556012 -1993.810701
122897  gdb_122898                   CCCCCC(O)C#N       4.90737    0.507960    0.475490   3.5760   84.37 -0.2993  0.0130  0.3123  2304.6567  0.192312 -404.369516 -404.358463 -404.357519 -404.406848  38.715 -2064.581794 -2077.198490 -2089.646386 -1918.388512
122898  gdb_122899                   CCCCNC(C)C#N       4.40332    0.533590    0.492030   4.5184   88.35 -0.2399  0.0311  0.2710  2270.6431  0.204385 -384.483789 -384.472518 -384.471573 -384.521518  39.461 -2124.018191 -2137.386643 -2150.426907 -1971.336466
122899  gdb_122900                   CCCCOC(C)C#C       4.22387    0.559440    0.513440   1.3105   90.16 -0.2513  0.0415  0.2928  2216.0427  0.201707 -388.254860 -388.243292 -388.242348 -388.293451  40.584 -2141.238293 -2154.421002 -2167.461894 -1989.457671
122900  gdb_122901                   CCCCOC(C)C#N       4.24456    0.558180    0.513460   4.6735   84.95 -0.2758  0.0208  0.2965  2185.6256  0.191506 -404.361824 -404.350643 -404.349699 -404.399745  38.540 -2059.754994 -2072.291369 -2084.739265 -1913.931315
122901  gdb_122902                   CCCOCC(C)C#C       4.97758    0.558450    0.519240   1.0206   90.02 -0.2557  0.0573  0.3130  2181.1946  0.202187 -388.259402 -388.247929 -388.246985 -388.297074  40.403 -2144.088439 -2157.330761 -2170.371653 -1991.731136
122902  gdb_122903                   CCCOCC(C)C#N       5.03498    0.556900    0.518450   4.0680   84.79 -0.2704  0.0372  0.3076  2149.3004  0.191971 -404.367848 -404.356727 -404.355783 -404.405351  38.331 -2063.535109 -2076.109134 -2088.557030 -1917.449131
122903  gdb_122904                   CCCOCC(N)C#N       5.26466    0.558490    0.521090   4.8551   81.20 -0.2609  0.0241  0.2851  2115.2855  0.181136 -420.408349 -420.397390 -420.396446 -420.445685  37.799 -1940.345679 -1952.132181 -1963.987081 -1800.532281
122904  gdb_122905                   CCCOCC(O)C#C       3.41894    0.640650    0.561830   1.8135   81.88 -0.2572  0.0306  0.2878  2002.6414  0.178455 -424.178388 -424.167096 -424.166152 -424.216167  39.220 -1956.918192 -1968.496361 -1980.351261 -1817.742971
122905  gdb_122906                   CCCOCC(O)C#N       3.46228    0.648200    0.568630   3.8657   77.02 -0.2732  0.0097  0.2829  1957.7943  0.168189 -440.284735 -440.273829 -440.272885 -440.322329  37.153 -1875.047720 -1885.978927 -1897.240831 -1742.133784
122906  gdb_122907                   CCOCCC(C)C#C       4.41491    0.553520    0.508030   1.4134   90.21 -0.2525  0.0561  0.3086  2213.5066  0.202153 -388.256812 -388.245327 -388.244383 -388.294629  40.414 -2142.463191 -2155.697983 -2168.738875 -1990.196877
122907  gdb_122908                   CCOCCC(C)C#N       4.46360    0.551910    0.507310   4.7733   84.94 -0.2634  0.0365  0.2999  2182.0988  0.191932 -404.365619 -404.354473 -404.353529 -404.403375  38.322 -2062.136391 -2074.694729 -2087.142625 -1916.209173
122908  gdb_122909                   CCOCCC(N)C#N       4.71937    0.550120    0.508940   3.5697   81.62 -0.2567  0.0263  0.2830  2154.2644  0.181183 -420.409437 -420.398446 -420.397502 -420.446933  37.815 -1941.028409 -1952.794830 -1964.649730 -1801.315413
122909  gdb_122910                   CCOCCC(O)C#C       4.82160    0.551930    0.511660   0.5198   83.00 -0.2511  0.0308  0.2819  2157.5275  0.178522 -424.180454 -424.169221 -424.168276 -424.217974  39.174 -1958.214626 -1969.829817 -1981.684090 -1818.876880
122910  gdb_122911                   CCOCCC(O)C#N       4.84634    0.550260    0.510440   3.8307   77.88 -0.2634  0.0096  0.2731  2127.8687  0.168261 -440.286547 -440.275705 -440.274760 -440.323877  37.081 -1876.184767 -1887.156134 -1898.417410 -1743.105168
122911  gdb_122912                   COCCCC(C)C#C       4.69411    0.527430    0.488580   0.8667   89.98 -0.2532  0.0568  0.3100  2267.9145  0.202369 -388.252206 -388.240720 -388.239776 -388.290003  40.285 -2139.572884 -2152.807049 -2165.847941 -1987.294020
122912  gdb_122913                   COCCCC(C)C#N       4.74921    0.525860    0.487810   3.6920   84.68 -0.2612  0.0374  0.2986  2235.8416  0.192207 -404.361227 -404.350099 -404.349155 -404.398864  38.176 -2059.380372 -2071.950004 -2084.397900 -1913.378480
122913  gdb_122914                   COCCCC(N)C#N       4.89213    0.526700    0.489350   4.5822   81.16 -0.2627  0.0233  0.2860  2203.5022  0.181240 -420.401420 -420.390439 -420.389495 -420.438785  37.761 -1935.997669 -1947.770366 -1959.625266 -1796.202469
122914  gdb_122915                   COCCCC(O)C#C       5.15043    0.526480    0.492420   2.2696   82.89 -0.2525  0.0319  0.2844  2210.6731  0.178714 -424.175411 -424.164183 -424.163239 -424.212939  39.027 -1955.050098 -1966.668427 -1978.523327 -1815.717372
122915  gdb_122916                   COCCCC(O)C#N       5.18007    0.524780    0.490960   3.4518   77.72 -0.2617  0.0109  0.2725  2180.9662  0.168463 -440.281769 -440.270927 -440.269983 -440.319069  36.948 -1873.186529 -1884.157896 -1895.419800 -1740.088105
122916  gdb_122917                   COCCNC(C)C#N       3.11974    0.676720    0.630920   4.7823   81.39 -0.2386  0.0335  0.2721  1855.2702  0.180890 -420.398518 -420.387666 -420.386722 -420.435848  37.476 -1934.176638 -1946.030283 -1957.885183 -1794.359475
122917  gdb_122918                   COCCOC(C)C#C       3.34168    0.668710    0.634840   1.3591   83.27 -0.2483  0.0410  0.2893  1869.9377  0.177975 -424.165755 -424.154592 -424.153647 -424.203749  38.690 -1948.990871 -1960.649988 -1972.504260 -1809.950564
122918  gdb_122919                   COCCOC(C)C#N       3.41725    0.666530    0.639760   4.5439   78.08 -0.2611  0.0205  0.2816  1832.6274  0.167632 -440.272826 -440.261965 -440.261021 -440.310801  36.701 -1867.574716 -1878.534160 -1889.796064 -1734.899860
122919  gdb_122920                   NC(CCCCO)C#N       4.75012    0.505710    0.470410   5.6050   80.43 -0.2628  0.0238  0.2866  2248.3738  0.181642 -420.408420 -420.397443 -420.396498 -420.445631  38.245 -1940.390232 -1952.165439 -1964.019711 -1800.498396
122920  gdb_122921                   NC(CNCCO)C#N       4.26374    0.631440    0.571520   3.3508   77.50 -0.2597  0.0177  0.2774  1884.0988  0.171156 -436.450886 -436.440428 -436.439484 -436.487495  36.809 -1818.433858 -1829.645562 -1840.907466 -1684.541635
122921  gdb_122922                   NC(COCCO)C#N       3.76318    0.792560    0.687920   6.1948   73.87 -0.2446  0.0315  0.2761  1596.4315  0.158131 -456.327727 -456.317328 -456.316384 -456.364610  36.170 -1753.421416 -1763.781589 -1774.450497 -1626.438695
122922  gdb_122923                   OCCCCC(O)C#C       5.01353    0.505650    0.473390   0.3621   82.16 -0.2636  0.0328  0.2963  2254.4281  0.179144 -424.182856 -424.171630 -424.170686 -424.220211  39.528 -1959.721902 -1971.341486 -1983.196386 -1820.280617
122923  gdb_122924                   OCCCCC(O)C#N       5.04037    0.503950    0.472000   4.0718   77.01 -0.2714  0.0117  0.2832  2224.6744  0.168885 -440.289302 -440.278462 -440.277518 -440.326458  37.439 -1877.913554 -1888.886176 -1900.148080 -1744.724769
122924  gdb_122925                   OCCNCC(O)C#N       4.74210    0.600430    0.578960   6.6626   74.30 -0.2558  0.0235  0.2793  1887.7764  0.158597 -456.331611 -456.321409 -456.320464 -456.367964  35.700 -1755.858661 -1766.342454 -1777.010734 -1628.543360
122925  gdb_122926                   OCCOCC(O)C#C       2.69718    0.875610    0.688350   1.4981   74.23 -0.2611  0.0224  0.2835  1606.1528  0.155777 -460.101585 -460.090932 -460.089987 -460.138739  37.322 -1772.390385 -1782.591799 -1793.260080 -1645.937909
122926  gdb_122927                   OCCOCC(O)C#N       2.77446    0.863330    0.685500   4.3308   69.43 -0.2689  0.0018  0.2707  1592.5203  0.145339 -476.207099 -476.196774 -476.195829 -476.244064  35.388 -1689.997199 -1699.515255 -1709.590540 -1569.803497
122927  gdb_122928                   CC(CCCCO)C=O       4.32211    0.489990    0.457680   3.4650   84.20 -0.2450 -0.0183  0.2267  2359.3520  0.202499 -425.437199 -425.425584 -425.424640 -425.475990  39.698 -2118.981804 -2132.134392 -2145.175285 -1967.070660
122928  gdb_122929                   CC(COCCO)C=O       3.65313    0.675240    0.595140   1.4360   76.78 -0.2584 -0.0281  0.2302  1851.7825  0.179138 -461.360361 -461.349436 -461.348492 -461.398029  37.497 -1934.432034 -1946.239871 -1958.094771 -1794.931136
122929  gdb_122930                   CC(OCCCO)C=O       5.39753    0.511740    0.481170   3.8108   77.06 -0.2538 -0.0270  0.2268  2225.2808  0.178126 -461.356245 -461.344891 -461.343947 -461.394661  38.206 -1931.849207 -1943.387843 -1955.242743 -1792.817686
122930  gdb_122931                   CCCCCC(C)C=O       4.20917    0.495000    0.461660   2.8641   91.62 -0.2439 -0.0172  0.2267  2438.4070  0.225887 -389.517417 -389.505581 -389.504636 -389.556462  40.980 -2305.652554 -2320.444196 -2334.670452 -2140.785859
122931  gdb_122932                   CCCCCC(O)C=O       5.76515    0.483990    0.465180   2.2147   84.83 -0.2716 -0.0362  0.2354  2383.0635  0.202874 -425.447633 -425.436521 -425.435577 -425.485183  39.037 -2125.529233 -2138.997458 -2152.038350 -1972.839350
122932  gdb_122933                   CCCCCN(C)C=O       4.94405    0.500980    0.482920   4.0018   88.97 -0.2383  0.0336  0.2719  2351.3124  0.215841 -405.585906 -405.574469 -405.573525 -405.624149  39.488 -2200.025846 -2214.178684 -2227.812572 -2041.033263
122933  gdb_122934                   CCCCOC(C)C=O       5.25311    0.516030    0.485060   2.9596   84.37 -0.2527 -0.0259  0.2267  2303.4971  0.201611 -425.437285 -425.425741 -425.424796 -425.475815  39.464 -2119.035770 -2132.232911 -2145.273176 -1966.960846
122934  gdb_122935                   CCCOCC(C)C=O       4.09704    0.580240    0.527040   1.8754   84.35 -0.2520 -0.0217  0.2303  2145.4185  0.202020 -425.438222 -425.426760 -425.425816 -425.476411  39.192 -2119.623746 -2132.872343 -2145.913235 -1967.334841
122935  gdb_122936                   CCCOCC(O)C=O       4.54187    0.591030    0.546500   2.7256   76.91 -0.2585 -0.0355  0.2230  2039.0315  0.179203 -461.362472 -461.351642 -461.350698 -461.400275  37.349 -1935.756706 -1947.624156 -1959.479056 -1796.340521
122936  gdb_122937                   CCOCCC(C)C=O       4.24313    0.532920    0.493800   3.1674   85.12 -0.2470 -0.0198  0.2272  2261.8315  0.201875 -425.434987 -425.423361 -425.422417 -425.474034  39.340 -2117.593754 -2130.739440 -2143.780332 -1965.843252
122937  gdb_122938                   CCOCCC(O)C=O       5.81291    0.520920    0.497640   1.9810   78.33 -0.2544 -0.0388  0.2156  2205.6321  0.178915 -461.365390 -461.354523 -461.353579 -461.402786  37.382 -1937.587777 -1949.432010 -1961.286910 -1797.916196
122938  gdb_122939                   CCOCCN(C)C=O       2.40419    0.873560    0.724220   4.4487   81.26 -0.2361  0.0367  0.2728  1667.2094  0.191887 -441.504026 -441.492950 -441.492006 -441.542034  37.738 -2012.312176 -2024.913812 -2037.361708 -1866.287067
122939  gdb_122940                   CN(CCCCO)C=O       5.06723    0.496840    0.479230   3.8623   81.66 -0.2401  0.0322  0.2723  2269.8937  0.192428 -441.505753 -441.494533 -441.493589 -441.543782  38.211 -2013.395884 -2025.907159 -2038.355055 -1867.383953
122940  gdb_122941                   COCCCC(C)C=O       4.42127    0.510830    0.475840   2.6951   84.93 -0.2464 -0.0195  0.2269  2312.4177  0.202127 -425.430031 -425.418436 -425.417492 -425.468887  39.190 -2114.483819 -2127.648958 -2140.689850 -1962.613464
122941  gdb_122942                   COCCCC(O)C=O       6.11223    0.499340    0.479540   2.7001   78.10 -0.2547 -0.0387  0.2160  2257.9415  0.179091 -461.359926 -461.349057 -461.348113 -461.397315  37.250 -1934.159068 -1946.002045 -1957.856945 -1794.483095
122942  gdb_122943                   CN(CCCOC)C=O       5.15490    0.517970    0.498680   4.3392   82.42 -0.2414  0.0316  0.2730  2227.4957  0.191997 -441.497749 -441.486529 -441.485585 -441.535941  37.723 -2008.373302 -2020.884577 -2033.332473 -1862.463655
122943  gdb_122944                   COCCOC(C)C=O       3.82454    0.616860    0.596500   3.3509   77.64 -0.2528 -0.0261  0.2268  1943.7664  0.177748 -461.348241 -461.337032 -461.336087 -461.386619  37.623 -1926.826625 -1938.456250 -1950.310522 -1787.771258
122944  gdb_122945                   OCCCCC(O)C=O       5.94647    0.479930    0.461100   2.1300   77.41 -0.2654 -0.0373  0.2280  2301.9970  0.179475 -461.367586 -461.356694 -461.355750 -461.404927  37.760 -1938.965787 -1950.794332 -1962.649232 -1799.259693
122945  gdb_122946                   OCCOCC(O)C=O       3.86437    0.667540    0.626160   1.5050   69.38 -0.2623 -0.0427  0.2196  1772.6849  0.156265 -497.284238 -497.273962 -497.273018 -497.321372  35.620 -1750.330934 -1760.768291 -1771.437199 -1623.609884
122946  gdb_122947                    CC(CO)CCCCO       5.43902    0.449440    0.429880   0.0694   86.64 -0.2617  0.0775  0.3392  2537.7399  0.226287 -426.623843 -426.611735 -426.610791 -426.662591  42.202 -2235.759974 -2250.380306 -2264.607190 -2070.450885
122947  gdb_122948                    CC(CO)COCCO       4.03154    0.567350    0.560410   3.2350   79.89 -0.2607  0.0709  0.3316  2063.9571  0.203073 -462.545515 -462.534038 -462.533094 -462.583527  39.989 -2050.275216 -2063.513773 -2076.554665 -1897.619219
122948  gdb_122949                    CC(CO)OCCCO       3.77464    0.560720    0.520220   3.4274   79.81 -0.2534  0.0746  0.3280  2154.1708  0.202897 -462.546923 -462.535331 -462.534387 -462.585430  40.143 -2051.158749 -2064.325142 -2077.366034 -1898.813369
122949  gdb_122950                    CCC(C)CCCCO       5.14603    0.451930    0.431640   1.3257   93.90 -0.2613  0.0809  0.3422  2617.6795  0.249772 -390.701604 -390.689277 -390.688333 -390.740631  43.438 -2420.888934 -2437.149575 -2452.562451 -2242.639982
122950  gdb_122951                    CCC(C)CCCOC       5.25263    0.470090    0.448520   0.9902   94.70 -0.2495  0.0841  0.3336  2568.9915  0.249518 -390.694513 -390.682260 -390.681316 -390.733358  42.880 -2416.439268 -2432.746344 -2448.159220 -2238.076109
122951  gdb_122952                    CCC(C)COCCO       4.22811    0.588140    0.539580   2.2315   87.14 -0.2603  0.0729  0.3332  2135.6081  0.226482 -426.624398 -426.612678 -426.611734 -426.662784  41.306 -2236.108241 -2250.972047 -2265.198931 -2070.571995
122952  gdb_122953                    CCC(C)OCCCO       3.09381    0.588860    0.517380   2.2520   87.15 -0.2474  0.0784  0.3258  2205.4619  0.225720 -426.624231 -426.612185 -426.611240 -426.663085  41.920 -2236.003447 -2250.662685 -2264.888941 -2070.760875
122953  gdb_122954                    CCC(C)OCCOC       2.42568    0.828140    0.648920   1.0980   87.66 -0.2437  0.0874  0.3311  1840.9404  0.225451 -426.616801 -426.604971 -426.604027 -426.655350  41.263 -2231.341055 -2246.135835 -2260.362719 -2065.907093
122954  gdb_122955                    CCC(O)CCCCO       5.88903    0.453580    0.436170   0.1216   86.82 -0.2615  0.0711  0.3326  2550.7587  0.226336 -426.630340 -426.618386 -426.617441 -426.668565  42.173 -2239.836900 -2254.553868 -2268.780125 -2074.199624
122955  gdb_122956                    CCC(O)CCCOC       5.99562    0.471910    0.453330   2.3546   87.65 -0.2499  0.0700  0.3199  2503.8801  0.225981 -426.622893 -426.610979 -426.610035 -426.661082  41.647 -2235.163840 -2249.905909 -2264.132793 -2069.503974
122956  gdb_122957                    CCC(O)COCCO       3.34644    0.789920    0.675400   2.8374   80.19 -0.2404  0.0620  0.3023  1735.7565  0.203634 -462.551045 -462.540027 -462.539083 -462.588200  39.385 -2053.745341 -2067.271925 -2080.312817 -1900.551569
122957  gdb_122958                    CCCCCC(C)CC       5.01110    0.456020    0.435360   0.0448  101.26 -0.2916  0.0855  0.3771  2701.0260  0.273149 -354.781619 -354.769076 -354.768131 -354.820877  44.716 -2607.432299 -2625.335131 -2641.933372 -2416.213364
122958  gdb_122959                    CCCCCC(C)CO       5.28893    0.453600    0.433720   1.2771   93.99 -0.2623  0.0788  0.3410  2620.9610  0.249670 -390.703838 -390.691516 -390.690572 -390.742805  43.478 -2422.290789 -2438.554567 -2453.967443 -2244.004187
122959  gdb_122960                    CCCCCC(C)OC       3.65298    0.530100    0.480680   1.0484   94.47 -0.2474  0.0864  0.3338  2432.1881  0.249270 -390.700136 -390.687880 -390.686936 -390.738921  43.096 -2419.967751 -2436.272945 -2451.685821 -2241.566942
122960  gdb_122961                    CCCCCC(O)CC       5.71543    0.457580    0.439970   1.3412   94.17 -0.2604  0.0723  0.3327  2634.5060  0.249723 -390.710234 -390.698069 -390.697125 -390.748619  43.449 -2426.304337 -2442.666634 -2458.079510 -2247.652524
122961  gdb_122962                    CCCCCC(O)CO       5.99549    0.454930    0.437560   2.3937   86.65 -0.2548  0.0621  0.3170  2556.4377  0.227023 -426.633594 -426.622003 -426.621059 -426.671400  41.492 -2241.878814 -2256.823568 -2271.050452 -2075.978612
122962  gdb_122963                    CCCCOC(C)CC       3.04517    0.593470    0.520880   0.9283   94.45 -0.2457  0.0878  0.3334  2282.1214  0.249156 -390.705133 -390.692879 -390.691934 -390.744166  43.194 -2423.103413 -2439.409862 -2454.822111 -2244.858227
122963  gdb_122964                    CCCCOC(C)CO       3.69939    0.565260    0.524490   2.3291   87.10 -0.2520  0.0821  0.3341  2230.4489  0.226432 -426.627811 -426.616060 -426.615116 -426.666189  41.384 -2238.249929 -2253.094282 -2267.321166 -2072.708663
122964  gdb_122965                    CCCOCC(C)CC       5.44067    0.500590    0.478050   0.8310   94.73 -0.2483  0.0867  0.3351  2465.4100  0.249392 -390.701755 -390.689536 -390.688592 -390.740426  42.989 -2420.983688 -2437.312099 -2452.724976 -2242.511343
122965  gdb_122966                    CCCOCC(C)CO       5.63835    0.498550    0.476530   2.1053   87.49 -0.2492  0.0765  0.3257  2388.8306  0.225836 -426.622661 -426.610612 -426.609668 -426.661176  41.779 -2235.018258 -2249.675613 -2263.902497 -2069.562960
122966  gdb_122967                    CCCOCC(C)OC       5.47964    0.517050    0.492310   0.3298   87.99 -0.2483  0.0900  0.3383  2354.4521  0.225341 -426.617219 -426.605136 -426.604191 -426.656108  41.456 -2231.603354 -2246.239374 -2260.465631 -2066.382744
122967  gdb_122968                    CCCOCC(O)CC       3.70699    0.560960    0.505310   1.8030   87.30 -0.2544  0.0736  0.3281  2287.3239  0.225815 -426.627551 -426.615584 -426.614640 -426.666038  41.832 -2238.086777 -2252.795588 -2267.022472 -2072.613909
122968  gdb_122969                    CCCOCC(O)CO       6.38639    0.506790    0.484540   3.2955   80.25 -0.2575  0.0749  0.3324  2307.5524  0.203281 -462.553402 -462.542021 -462.541076 -462.591169  39.842 -2055.224379 -2068.523178 -2081.563442 -1902.414643
122969  gdb_122970                    CCOCCC(C)CC       5.03339    0.490230    0.464910   0.8607   94.88 -0.2474  0.0831  0.3306  2511.1140  0.249334 -390.699634 -390.687377 -390.686433 -390.738555  43.011 -2419.652741 -2435.957308 -2451.370184 -2241.337274
122970  gdb_122971                    CCOCCC(C)CO       5.31652    0.487450    0.463290   0.4543   87.64 -0.2483  0.0768  0.3251  2432.8768  0.225845 -426.621927 -426.609879 -426.608935 -426.660632  41.777 -2234.557666 -2249.215649 -2263.442533 -2069.221595
122971  gdb_122972                    CCOCCC(C)OC       3.83943    0.566640    0.511950   1.4811   88.07 -0.2426  0.0838  0.3265  2264.1302  0.225319 -426.618191 -426.606148 -426.605204 -426.657091  41.433 -2232.213293 -2246.874413 -2261.101297 -2066.999586
122972  gdb_122973                    CCOCCC(O)CC       5.79148    0.490700    0.469610   0.5171   87.74 -0.2466  0.0706  0.3172  2448.2693  0.225803 -426.628475 -426.616538 -426.615594 -426.666845  41.785 -2238.666595 -2253.394232 -2267.621116 -2073.120309
122973  gdb_122974                    CCOCCC(O)CO       6.08501    0.487600    0.467370   2.1704   80.33 -0.2533  0.0606  0.3139  2371.4411  0.203033 -462.551669 -462.540288 -462.539344 -462.589537  39.850 -2054.136906 -2067.435705 -2080.476597 -1901.390548
122974  gdb_122975                    COC(C)CCCCO       3.72771    0.525540    0.476730   1.8511   87.13 -0.2489  0.0828  0.3316  2350.7541  0.225869 -426.620197 -426.608144 -426.607200 -426.658882  41.823 -2233.472076 -2248.126921 -2262.353805 -2068.123454
122975  gdb_122976                    COC(C)COCCO       2.16605    1.181350    0.867040   2.2660   79.83 -0.2312  0.0735  0.3046  1437.7278  0.203493 -462.541069 -462.530067 -462.529123 -462.577951  38.981 -2047.485311 -2061.021935 -2074.062827 -1894.120229
122976  gdb_122977                    COCCCC(C)CO       5.54499    0.467680    0.446840   2.2830   87.44 -0.2502  0.0772  0.3274  2489.4941  0.226012 -426.616623 -426.604584 -426.603640 -426.655193  41.651 -2231.229359 -2245.892989 -2260.119873 -2065.808574
122977  gdb_122978                    COCCCC(C)OC       3.73627    0.550740    0.497380   1.2517   87.96 -0.2472  0.0846  0.3318  2304.0502  0.225498 -426.612960 -426.600931 -426.599987 -426.651702  41.307 -2228.930793 -2243.600699 -2257.827583 -2063.617940
122978  gdb_122979                    COCCCC(O)CO       6.30449    0.469230    0.450710   2.9146   80.15 -0.2552  0.0600  0.3152  2426.3635  0.203218 -462.546124 -462.534761 -462.533816 -462.583814  39.721 -2050.657369 -2063.967462 -2077.007727 -1897.799314
122979  gdb_122980                    COCCOC(C)CO       2.78522    0.733230    0.661280   2.8018   80.36 -0.2516  0.0805  0.3322  1830.1571  0.202553 -462.539166 -462.527748 -462.526803 -462.577690  39.498 -2046.291161 -2059.566742 -2072.607006 -1893.956449
122980  gdb_122981                    OCCCCC(O)CO       6.18323    0.450800    0.433660   2.2351   79.34 -0.2561  0.0609  0.3170  2473.0510  0.203601 -462.553609 -462.542220 -462.541276 -462.591282  40.226 -2055.354274 -2068.648052 -2081.688944 -1902.485551
122981  gdb_122982                    OCCOCC(O)CO       4.56266    0.573000    0.560540   2.2120   72.72 -0.2636  0.0611  0.3247  2004.3585  0.180345 -498.475374 -498.464525 -498.463581 -498.512604  38.168 -1869.927874 -1881.782774 -1893.637674 -1729.896103
122982  gdb_122983                  CC1(CC1)OCCCO       4.37796    0.599830    0.574520   2.3266   83.40 -0.2447  0.0782  0.3229  2007.8724  0.203016 -425.400801 -425.389920 -425.388975 -425.437809  39.101 -2096.141731 -2109.754911 -2122.795176 -1943.111739
122983  gdb_122984                  CC1(CC1)CCCCO       4.35091    0.547400    0.528600   1.3770   90.04 -0.2615  0.0807  0.3422  2181.0617  0.227385 -389.481976 -389.470904 -389.469960 -389.518933  40.438 -2283.413007 -2298.684066 -2312.910950 -2117.236074
122984  gdb_122985                  CC1(CCCCO)CO1       4.46920    0.555020    0.536110   1.3390   82.87 -0.2597  0.0793  0.3390  2111.4253  0.203281 -425.408515 -425.397607 -425.396663 -425.445618  38.863 -2100.982336 -2114.578573 -2127.619465 -1948.011957
122985  gdb_122986                  CC1(CC1)COCCO       3.30791    0.739550    0.716830   2.1593   83.41 -0.2597  0.0765  0.3362  1724.7002  0.204006 -425.404558 -425.394042 -425.393097 -425.441095  38.271 -2098.499283 -2112.341504 -2125.381768 -1945.173734
122986  gdb_122987                  CC1(COCCO)CN1       3.71062    0.741520    0.677920   2.1436   80.06 -0.2469  0.0702  0.3170  1724.2260  0.192731 -441.445298 -441.434897 -441.433952 -441.481947  37.408 -1975.459828 -1988.485032 -2000.932301 -1828.581934
122987  gdb_122988                  CC1(COCCO)CO1       3.75661    0.742920    0.678210   2.4987   76.38 -0.2637  0.0703  0.3340  1701.8521  0.179725 -461.328252 -461.317880 -461.316936 -461.365001  36.796 -1914.283348 -1926.438197 -1938.293097 -1774.205769
122988  gdb_122989                  CCCCCC1(CC1)C       4.25557    0.551750    0.532560   0.1349   97.38 -0.2607  0.0854  0.3461  2260.3437  0.250817 -353.561930 -353.550664 -353.549720 -353.598981  41.698 -2469.918095 -2486.845150 -2502.258026 -2290.685209
122989  gdb_122990                  CCCCCC1(C)CO1       4.37133    0.559360    0.539800   1.6861   90.23 -0.2582  0.0874  0.3457  2191.1193  0.226721 -389.488496 -389.477395 -389.476451 -389.525699  40.121 -2287.504366 -2302.757227 -2316.984111 -2121.481800
122990  gdb_122991                  CCCCCC1(CC1)O       4.57236    0.548270    0.532210   1.4290   90.25 -0.2513  0.0755  0.3268  2213.8813  0.226995 -389.487296 -389.476256 -389.475312 -389.524238  40.628 -2286.751355 -2302.042494 -2316.269378 -2120.565009
122991  gdb_122992                  CCCCOC1(CC1)C       4.27755    0.604640    0.578730   0.9969   90.71 -0.2428  0.0889  0.3318  2083.3630  0.226532 -389.481630 -389.470574 -389.469630 -389.518658  40.344 -2283.195889 -2298.476988 -2312.703872 -2117.063509
122992  gdb_122993                  CCCOCC1(CC1)C       4.36268    0.613850    0.592530   0.7877   91.11 -0.2488  0.0856  0.3344  2048.0725  0.226793 -389.481481 -389.470406 -389.469462 -389.518485  40.069 -2283.102390 -2298.371567 -2312.598451 -2116.954950
122993  gdb_122994                  CCCOCC1(C)CN1       4.43719    0.647980    0.600800   2.5010   87.23 -0.2338  0.0832  0.3170  1974.7383  0.215743 -405.525312 -405.514374 -405.513430 -405.562308  39.109 -2162.002566 -2176.468531 -2190.102419 -2002.227479
122994  gdb_122995                  CCCOCC1(C)CO1       4.60170    0.605870    0.582960   1.7074   83.55 -0.2575  0.0790  0.3365  2016.8792  0.202617 -425.406193 -425.395258 -425.394313 -425.443459  38.528 -2099.525260 -2113.104555 -2126.144819 -1946.657165
122995  gdb_122996                  CCCOCC1(CC1)O       4.77032    0.614080    0.596710   1.9662   84.09 -0.2426  0.0819  0.3246  1992.1668  0.203390 -425.407420 -425.396742 -425.395798 -425.444113  38.698 -2100.295213 -2114.035778 -2127.076670 -1947.067556
122996  gdb_122997                  CCOCCC1(CC1)C       4.35003    0.596610    0.573030   0.9175   91.00 -0.2477  0.0855  0.3332  2089.2997  0.226840 -389.480127 -389.469072 -389.468128 -389.517162  40.061 -2282.252743 -2297.534470 -2311.761354 -2116.124755
122997  gdb_122998                  CCOCCC1(C)CO1       4.50110    0.603960    0.580480   1.3110   83.85 -0.2506  0.0886  0.3392  2024.0201  0.202703 -425.406338 -425.395432 -425.394488 -425.443657  38.491 -2099.616249 -2113.213741 -2126.254633 -1946.781412
122998  gdb_122999                  CCOCCC1(CC1)O       4.66443    0.596780    0.576780   1.6595   83.83 -0.2372  0.0673  0.3044  2035.4894  0.202440 -425.403219 -425.392119 -425.391174 -425.440596  39.366 -2097.659048 -2111.134804 -2124.175068 -1944.860607
122999  gdb_123000                  CC1(CC1)CCCOC       4.40068    0.573070    0.552440   0.9462   90.86 -0.2498  0.0839  0.3337  2136.4815  0.227035 -389.474822 -389.463785 -389.462841 -389.511785  39.913 -2278.923808 -2294.216830 -2308.443714 -2112.750639
123000  gdb_123001                  COCCCC1(C)CO1       4.52878    0.581130    0.559640   2.4043   83.70 -0.2519  0.0860  0.3379  2069.1932  0.202859 -425.401170 -425.390261 -425.389316 -425.438472  38.359 -2096.373282 -2109.968892 -2123.009157 -1943.527777
123001  gdb_123002                  COCCCC1(CC1)O       4.73270    0.569680    0.552470   1.5127   83.73 -0.2529  0.0747  0.3276  2089.6126  0.203169 -425.400237 -425.389408 -425.388464 -425.437182  38.860 -2095.787816 -2109.433627 -2122.474519 -1942.718291
123002  gdb_123003                  CC1(CC1)OCCOC       3.07028    0.901330    0.771790   1.0999   83.67 -0.2403  0.0910  0.3313  1592.8825  0.202676 -425.393766 -425.383055 -425.382110 -425.430807  38.490 -2091.727205 -2105.447062 -2118.487327 -1938.717921
123003  gdb_123004                  C1CC1(CCCCO)O       4.68157    0.543820    0.528010   2.1819   82.92 -0.2532  0.0721  0.3253  2134.8799  0.203556 -425.407194 -425.396351 -425.395407 -425.444029  39.368 -2100.153396 -2113.790422 -2126.831314 -1947.014845
123004  gdb_123005                  C1CC1(COCCO)O       2.85432    1.120780    0.980560   1.5503   75.73 -0.2445  0.0719  0.3163  1301.1391  0.181878 -461.331208 -461.321749 -461.320805 -461.365594  35.956 -1916.138265 -1928.866030 -1940.720930 -1774.577882
123005  gdb_123006                    CC1CC1CCCCO       4.89175    0.490690    0.469070   1.3090   90.63 -0.2610  0.0815  0.3425  2398.2960  0.227406 -389.480476 -389.469191 -389.468247 -389.518313  40.247 -2282.471744 -2297.609143 -2311.836027 -2116.847018
123006  gdb_123007                    CC1CC1COCCO       3.89288    0.642450    0.604910   2.3984   83.94 -0.2583  0.0826  0.3409  1936.5412  0.204337 -425.400820 -425.390227 -425.389282 -425.437828  37.962 -2096.153654 -2109.947557 -2122.987821 -1943.123662
123007  gdb_123008                    CC1CC1OCCCO       4.58037    0.558880    0.527780   2.2324   84.00 -0.2413  0.0776  0.3190  2143.1360  0.203419 -425.398470 -425.387530 -425.386586 -425.435771  38.623 -2094.679008 -2108.255165 -2121.296057 -1941.832876
123008  gdb_123009                    CC1CN1CCCCO       5.12353    0.507800    0.483800   0.8966   87.63 -0.2207  0.0813  0.3019  2310.8149  0.215639 -405.514998 -405.503931 -405.502986 -405.552395  39.285 -2155.530438 -2169.915454 -2183.548715 -1996.006983
123009  gdb_123010                    CC1NC1COCCO       4.05697    0.640030    0.602820   3.1646   80.69 -0.2509  0.0745  0.3254  1921.8663  0.192924 -441.443925 -441.433431 -441.432487 -441.481146  37.148 -1974.598258 -1987.565104 -2000.013000 -1828.079299
123010  gdb_123011                    CC1OC1CCCCO       5.14412    0.497100    0.479730   1.0059   83.77 -0.2576  0.0796  0.3372  2317.4286  0.203382 -425.408529 -425.397502 -425.396558 -425.446230  38.639 -2100.991121 -2114.512685 -2127.553577 -1948.395992
123011  gdb_123012                    CC1OC1COCCO       4.16990    0.638450    0.603130   3.7184   77.07 -0.2609  0.0755  0.3364  1903.6599  0.179923 -461.326727 -461.316283 -461.315339 -461.363977  36.497 -1913.326397 -1925.436065 -1937.290965 -1773.563200
123012  gdb_123013                    CCCCCC1CC1C       4.77092    0.494720    0.472950   0.0933   97.97 -0.2605  0.0911  0.3516  2479.2008  0.250805 -353.560442 -353.548952 -353.548008 -353.598449  41.514 -2468.984361 -2485.770854 -2501.183731 -2290.351374
123013  gdb_123014                    CCCCCC1CC1O       4.82769    0.501950    0.480520   1.3370   90.69 -0.2516  0.0823  0.3338  2383.4194  0.227443 -389.482957 -389.471888 -389.470944 -389.520252  40.158 -2284.028594 -2299.301535 -2313.528419 -2118.063758
123014  gdb_123015                    CCCCCC1CN1C       4.36374    0.541070    0.512880   1.2321   94.45 -0.2196  0.0838  0.3034  2284.1118  0.239186 -369.591776 -369.580591 -369.579647 -369.629175  40.447 -2340.042557 -2356.131260 -2370.951140 -2167.405418
123015  gdb_123016                    CCCCCC1OC1C       5.01606    0.500810    0.483220   1.6734   91.13 -0.2563  0.0914  0.3476  2399.8251  0.226769 -389.488533 -389.477293 -389.476349 -389.526407  39.918 -2287.527584 -2302.693221 -2316.920105 -2121.926076
123016  gdb_123017                    CCCCCN1CC1C       4.98601    0.512050    0.487900   1.1028   94.95 -0.2192  0.0898  0.3091  2390.4450  0.238991 -369.594946 -369.583646 -369.582701 -369.632606  40.576 -2342.031760 -2358.048300 -2372.867553 -2169.558402
123017  gdb_123018                    CCCCOC1CC1C       4.47960    0.562780    0.531510   0.9138   91.29 -0.2395  0.0909  0.3303  2220.5432  0.226904 -389.479339 -389.468214 -389.467269 -389.516672  39.886 -2281.758266 -2296.996067 -2311.222324 -2115.817276
123018  gdb_123019                    CCCCOC1CC1O       4.44299    0.598770    0.566840   1.7979   83.67 -0.2270  0.0751  0.3021  2055.1128  0.203575 -425.399997 -425.389374 -425.388430 -425.436764  38.384 -2095.637214 -2109.412292 -2122.453184 -1942.455992
123019  gdb_123020                    CCCOCC1CC1C       5.10723    0.537750    0.513960   0.8425   91.65 -0.2461  0.0902  0.3363  2284.4736  0.226977 -389.477675 -389.466456 -389.465512 -389.515511  39.797 -2280.714091 -2295.892906 -2310.119790 -2115.088738
123020  gdb_123021                    CCCOCC1CC1O       5.12648    0.547790    0.524740   1.0402   84.24 -0.2427  0.0799  0.3226  2184.9428  0.203445 -425.400426 -425.389537 -425.388593 -425.437986  38.504 -2095.906415 -2109.514576 -2122.555468 -1943.222808
123021  gdb_123022                    CCCOCC1CN1C       4.35632    0.616470    0.576040   1.9953   88.06 -0.2233  0.0825  0.3058  2042.0436  0.215321 -405.509612 -405.498651 -405.497707 -405.546999  38.719 -2152.150675 -2166.602207 -2180.236095 -1992.620944
123022  gdb_123023                    CCCOCC1NC1C       5.45468    0.532030    0.509470   1.2879   88.36 -0.2440  0.0806  0.3246  2278.8501  0.215684 -405.520820 -405.509746 -405.508802 -405.558431  38.964 -2159.183795 -2173.564419 -2187.198307 -1999.794627
123023  gdb_123024                    CCCOCC1OC1C       5.62076    0.532950    0.511650   2.3656   84.68 -0.2522  0.0877  0.3399  2251.1844  0.202725 -425.403819 -425.392800 -425.391856 -425.441588  38.273 -2098.035553 -2111.562137 -2124.603029 -1945.483095
123024  gdb_123025                    CCOCCC1CC1C       4.73878    0.536900    0.509500   0.8444   91.56 -0.2473  0.0917  0.3390  2287.9468  0.226973 -389.478802 -389.467582 -389.466638 -389.516579  39.814 -2281.421294 -2296.599481 -2310.826365 -2115.758918
123025  gdb_123026                    CCOCCC1CC1O       4.84591    0.544220    0.517160   2.0292   84.30 -0.2456  0.0812  0.3267  2198.3299  0.203505 -425.401130 -425.390294 -425.389349 -425.438367  38.483 -2096.348182 -2109.989600 -2123.029864 -1943.461889
123026  gdb_123027                    CCOCCC1CN1C       4.47875    0.583320    0.552530   0.7286   88.12 -0.2228  0.0856  0.3084  2109.8962  0.215327 -405.509937 -405.499020 -405.498076 -405.547150  38.753 -2152.354615 -2166.833758 -2180.467646 -1992.715698
123027  gdb_123028                    CCOCCC1OC1C       5.00989    0.543340    0.520500   1.0608   84.68 -0.2510  0.0933  0.3443  2211.8353  0.202851 -425.406529 -425.395537 -425.394593 -425.444277  38.239 -2099.736103 -2113.279630 -2126.320522 -1947.170467
123028  gdb_123029                    CCOCCN1CC1C       4.80868    0.576080    0.555240   0.7299   87.98 -0.2233  0.0928  0.3160  2121.6670  0.215296 -405.510389 -405.499419 -405.498475 -405.547927  38.874 -2152.638249 -2167.084134 -2180.718022 -1993.203272
123029  gdb_123030                    CN1CC1CCCCO       4.46414    0.536800    0.509220   0.8271   87.12 -0.2208  0.0789  0.2997  2204.1641  0.215787 -405.511759 -405.500784 -405.499839 -405.549009  39.170 -2153.497936 -2167.940684 -2181.573944 -1993.882237
123030  gdb_123031                    CN1CC1COCCO       3.61270    0.698810    0.675550   2.7584   80.56 -0.2299  0.0733  0.3031  1769.3913  0.192478 -441.432475 -441.422057 -441.421113 -441.469374  36.974 -1967.413280 -1980.427817 -1992.875713 -1820.692263
123031  gdb_123032                    COCCCC1CC1C       5.01869    0.510200    0.488020   1.0205   91.37 -0.2493  0.0898  0.3391  2352.7809  0.227121 -389.473177 -389.461958 -389.461014 -389.510843  39.702 -2277.891555 -2293.070371 -2307.297255 -2112.159526
123032  gdb_123033                    COCCCC1CC1O       5.07831    0.518010    0.496140   1.0948   84.10 -0.2475  0.0802  0.3277  2257.6695  0.203664 -425.395888 -425.385044 -425.384100 -425.433113  38.374 -2093.058780 -2106.695178 -2119.736070 -1940.164957
123033  gdb_123034                    COCCCC1CN1C       4.52146    0.561940    0.530850   2.1203   87.91 -0.2215  0.0828  0.3043  2159.8775  0.215437 -405.504386 -405.493454 -405.492509 -405.541554  38.657 -2148.871313 -2163.341043 -2176.974303 -1989.204158
123034  gdb_123035                    COCCCC1OC1C       5.31540    0.515900    0.498000   2.5482   84.54 -0.2520  0.0891  0.3411  2277.9981  0.203000 -425.401008 -425.390003 -425.389059 -425.438740  38.126 -2096.271626 -2109.806995 -2122.847887 -1943.695950
123035  gdb_123036                    COCCCN1CC1C       5.26401    0.528490    0.503840   1.9811   88.34 -0.2219  0.0873  0.3092  2265.7331  0.215237 -405.507207 -405.496154 -405.495209 -405.544707  38.776 -2150.641515 -2165.035317 -2178.668577 -1991.182693
123036  gdb_123037                    COCCOC1CC1C       2.93039    0.795980    0.699510   1.1461   84.24 -0.2404  0.0902  0.3306  1738.7372  0.203047 -425.390892 -425.380098 -425.379153 -425.428536  37.993 -2089.923745 -2103.591518 -2116.631783 -1937.292848
123037  gdb_123038                    COCCOC1CC1O       2.86677    0.883600    0.757540   2.9609   76.60 -0.2304  0.0803  0.3107  1581.5986  0.179751 -461.312838 -461.302546 -461.301602 -461.350346  36.453 -1904.610924 -1916.815974 -1928.670874 -1765.009625
123038  gdb_123039                    OCCCCC1CC1O       4.95691    0.497720    0.476440   2.3868   83.36 -0.2525  0.0815  0.3340  2303.1986  0.203965 -425.403001 -425.392107 -425.391162 -425.440310  38.912 -2097.522251 -2111.127274 -2124.167538 -1944.681139
123039  gdb_123040                    OCCCOC1CC1O       4.64961    0.567380    0.536660   2.5275   76.24 -0.2387  0.0718  0.3104  2051.6482  0.180104 -461.320281 -461.309813 -461.308869 -461.357088  37.198 -1909.281474 -1921.376082 -1933.230982 -1769.240290
123040  gdb_123041                    OCCOCC1CC1O       4.50968    0.623000    0.587700   2.9006   76.71 -0.2552  0.0745  0.3297  1905.9117  0.180791 -461.323478 -461.313207 -461.312263 -461.360202  36.671 -1911.287620 -1923.505848 -1935.360748 -1771.194353
123041  gdb_123042                    CCCCCC1CCC1       5.99682    0.485580    0.467550   0.0984   97.81 -0.2804  0.0891  0.3694  2486.3266  0.252120 -353.561619 -353.550769 -353.549825 -353.598673  39.738 -2469.722939 -2486.911038 -2502.323914 -2290.491936
123042  gdb_123043                    CCCCCC1CCO1       5.86083    0.508810    0.491220   1.5378   90.75 -0.2403  0.0890  0.3293  2351.0582  0.228291 -389.485573 -389.474873 -389.473929 -389.522903  38.031 -2285.670157 -2301.174649 -2315.401533 -2119.727285
123043  gdb_123044                    CCCCCC1COC1       6.03676    0.486790    0.472110   2.0086   89.96 -0.2411  0.0794  0.3205  2405.9370  0.228372 -389.479740 -389.468996 -389.468052 -389.517377  37.893 -2282.009897 -2297.486779 -2311.713663 -2116.259670
123044  gdb_123045                    CCCCOC1CCC1       6.37709    0.522170    0.503870   0.9257   91.29 -0.2423  0.0886  0.3309  2310.6842  0.228123 -389.483235 -389.472638 -389.471694 -389.520198  38.201 -2284.203041 -2299.772167 -2313.999051 -2118.029873
123045  gdb_123046                    CCCCOC1COC1       6.47141    0.520780    0.506000   2.3205   83.63 -0.2455  0.0729  0.3183  2243.9636  0.204283 -425.399048 -425.388589 -425.387644 -425.436287  36.403 -2095.041708 -2108.919697 -2121.959962 -1942.156670
123046  gdb_123047                    CCCOCC1CCC1       6.06446    0.537140    0.513030   0.7649   91.37 -0.2480  0.0913  0.3393  2268.8744  0.228062 -389.479951 -389.469261 -389.468317 -389.517238  38.117 -2282.142301 -2297.653069 -2311.879953 -2116.172446
123047  gdb_123048                    CCCOCC1CCO1       6.28143    0.546600    0.526130   1.4368   83.58 -0.2443  0.0773  0.3216  2175.8098  0.204291 -425.401609 -425.391069 -425.390125 -425.439149  36.409 -2096.648759 -2110.475919 -2123.516811 -1943.952601
123048  gdb_123049                    CCCOCC1COC1       5.92708    0.548280    0.528800   2.1324   83.58 -0.2431  0.0846  0.3277  2160.6637  0.204417 -425.397950 -425.387438 -425.386494 -425.435519  36.224 -2094.352703 -2108.197434 -2121.238326 -1941.674743
123049  gdb_123050                    CCOCCC1CCC1       6.22722    0.519750    0.500450   0.9127   91.43 -0.2477  0.0881  0.3358  2307.9047  0.228130 -389.479819 -389.469184 -389.468240 -389.516867  38.094 -2282.059470 -2297.604751 -2311.831635 -2115.939640
123050  gdb_123051                    CCOCCC1CCO1       6.08838    0.545160    0.526480   1.0995   84.28 -0.2442  0.0849  0.3291  2178.3620  0.204364 -425.403417 -425.392950 -425.392006 -425.440620  36.378 -2097.783295 -2111.656264 -2124.697156 -1944.875667
123051  gdb_123052                    CCOCCC1COC1       6.26506    0.520460    0.504970   2.1589   83.65 -0.2436  0.0767  0.3204  2232.0888  0.204368 -425.397609 -425.387089 -425.386145 -425.435126  36.259 -2094.138723 -2107.978434 -2121.019326 -1941.428132
123052  gdb_123053                    COCCCC1CCC1       6.28294    0.502310    0.482690   0.9472   91.26 -0.2495  0.0884  0.3379  2357.5736  0.228310 -389.474585 -389.463946 -389.463002 -389.511635  37.969 -2278.775088 -2294.317859 -2308.544743 -2112.656513
123053  gdb_123054                    COCCCC1CCO1       6.14249    0.527190    0.508070   2.3749   84.18 -0.2426  0.0870  0.3296  2223.9509  0.204452 -425.398234 -425.387751 -425.386806 -425.435481  36.270 -2094.530916 -2108.393844 -2121.434109 -1941.650898
123054  gdb_123055                    COCCCC1COC1       6.32090    0.504110    0.488080   2.1844   83.43 -0.2428  0.0778  0.3206  2275.9899  0.204508 -425.392544 -425.382003 -425.381058 -425.430167  36.146 -2090.960389 -2104.786923 -2117.827187 -1938.316315
123055  gdb_123056                    COCCOC1CCC1       2.76249    0.967270    0.758590   1.4794   83.78 -0.2391  0.0853  0.3244  1574.9358  0.204313 -425.394561 -425.384342 -425.383398 -425.431879  36.394 -2092.226075 -2106.254666 -2119.295558 -1939.390611
123056  gdb_123057                    COCCOC1COC1       2.76351    1.015710    0.784970   3.0900   76.05 -0.2384  0.0743  0.3127  1482.4823  0.180750 -461.311798 -461.301889 -461.300945 -461.347935  34.526 -1903.958315 -1916.403701 -1928.258601 -1763.496700
123057  gdb_123058                  C1CC(C1)CCCCO       6.18805    0.481430    0.463600   1.3732   90.45 -0.2613  0.0812  0.3425  2404.3797  0.228686 -389.481653 -389.470998 -389.470054 -389.518609  38.478 -2283.210322 -2298.743052 -2312.969936 -2117.032761
123058  gdb_123059                    OCCCCC1CCO1       6.03230    0.505060    0.487550   1.0635   83.37 -0.2417  0.0804  0.3221  2268.4321  0.204886 -425.405640 -425.395143 -425.394198 -425.442821  36.764 -2099.178247 -2113.032391 -2126.072656 -1946.256814
123059  gdb_123060                  C1C(CO1)CCCCO       6.23622    0.482420    0.467910   2.4494   82.65 -0.2421  0.0760  0.3181  2325.0850  0.204915 -425.399676 -425.389119 -425.388175 -425.437236  36.641 -2095.435784 -2109.252277 -2122.293169 -1942.752176
123060  gdb_123061                  C1CC(C1)OCCCO       6.59335    0.517880    0.499750   2.2575   83.95 -0.2442  0.0783  0.3224  2231.8293  0.204602 -425.402399 -425.391974 -425.391030 -425.439350  36.960 -2097.144491 -2111.043815 -2124.084707 -1944.078730
123061  gdb_123062                  C1C(CO1)OCCCO       6.69693    0.516350    0.501720   3.2090   76.35 -0.2466  0.0710  0.3176  2165.7604  0.180747 -461.318074 -461.307782 -461.306838 -461.355322  35.163 -1907.896561 -1920.101611 -1931.956511 -1768.132109
123062  gdb_123063                  C1CC(C1)COCCO       4.51345    0.615990    0.595800   2.1904   83.76 -0.2596  0.0813  0.3409  1960.4522  0.205404 -425.402853 -425.392788 -425.391844 -425.439300  36.301 -2097.429380 -2111.554607 -2124.595499 -1944.047355
123063  gdb_123064                    OCCOCC1CCO1       4.82531    0.620650    0.608830   2.1213   76.05 -0.2509  0.0664  0.3172  1883.2953  0.181514 -461.324133 -461.314171 -461.313227 -461.361085  34.640 -1911.698638 -1924.110766 -1935.965666 -1771.748444
123064  gdb_123065                  C1C(CO1)COCCO       4.78324    0.617270    0.607090   1.2104   76.02 -0.2491  0.0739  0.3230  1877.9226  0.181623 -461.320445 -461.310495 -461.309550 -461.357492  34.468 -1909.384385 -1921.804043 -1933.658316 -1769.493804
123065  gdb_123066                     CCCCCN=COC       4.49439    0.465370    0.428410   2.9101   91.14 -0.2412  0.0282  0.2694  2599.0369  0.214801 -405.548339 -405.536564 -405.535620 -405.587139  39.970 -2176.452216 -2190.392956 -2204.026844 -2017.809155
123066  gdb_123067                     CCCCOC=NCC       3.45531    0.531130    0.492520   2.9667   91.25 -0.2407  0.0331  0.2738  2371.2553  0.215096 -405.553509 -405.542115 -405.541171 -405.591763  39.799 -2179.696437 -2193.876258 -2207.510146 -2020.710757
123067  gdb_123068                     CCN=COCCCO       3.49702    0.530070    0.490880   3.7461   83.99 -0.2425  0.0316  0.2741  2291.1763  0.191641 -441.472230 -441.461059 -441.460115 -441.510296  38.521 -1992.359900 -2004.901923 -2017.349819 -1846.371186
123068  gdb_123069                     CCN=COCCOC       2.30554    0.843330    0.679850   3.1612   83.72 -0.2369  0.0390  0.2759  1759.8121  0.191417 -441.466888 -441.455870 -441.454926 -441.504644  37.923 -1989.007747 -2001.645778 -2014.093674 -1842.824506
123069  gdb_123070                     CCOCCN=COC       6.75151    0.443290    0.438960   2.5898   85.73 -0.2453  0.0207  0.2659  2558.0924  0.190925 -441.467664 -441.456152 -441.455208 -441.507083  38.176 -1989.494694 -2001.822736 -2014.270632 -1844.355000
123070  gdb_123071                     COC=NCCCCO       7.98321    0.391950    0.389240   2.5041   85.51 -0.2477  0.0234  0.2710  2779.6414  0.191335 -441.472133 -441.460579 -441.459635 -441.511027  38.570 -1992.299032 -2004.600718 -2017.048614 -1846.829896
123071  gdb_123072                     COCCCN=COC       4.56439    0.482830    0.442680   2.1473   84.71 -0.2454  0.0262  0.2716  2466.9553  0.191109 -441.460839 -441.449335 -441.448391 -441.499406  38.150 -1985.211945 -1997.545007 -2009.992903 -1839.537613
123072  gdb_123073                     CC#CCCCCCO       7.78018    0.372140    0.359890   1.2406   92.75 -0.2399  0.0641  0.3041  2982.8184  0.202866 -388.270947 -388.258915 -388.257971 -388.311016  40.344 -2151.333030 -2164.224575 -2177.265467 -2000.479867
123073  gdb_123074                     CC#CCCOCCO       7.12212    0.440000    0.428570   2.3486   85.69 -0.2483  0.0566  0.3049  2549.6934  0.179600 -424.192029 -424.180593 -424.179649 -424.231901  38.169 -1965.478042 -1976.965849 -1988.820750 -1827.616197
123074  gdb_123075                     CC#CCOCCCO       7.12353    0.407220    0.389890   2.0161   86.43 -0.2421  0.0418  0.2839  2754.5158  0.178633 -424.182377 -424.170541 -424.169597 -424.222696  38.696 -1959.421325 -1970.658129 -1982.513029 -1821.839977
123075  gdb_123076                     CCCCCCC#CC       7.49331    0.375300    0.362990   0.1467  100.15 -0.2391  0.0652  0.3043  3067.7930  0.226295 -352.351013 -352.338778 -352.337834 -352.391262  41.609 -2337.908399 -2352.450292 -2366.677176 -2174.053249
123076  gdb_123077                     CCCCOCC#CC       6.89164    0.410410    0.393020   0.7334   93.79 -0.2408  0.0432  0.2840  2835.7959  0.202094 -388.263370 -388.251335 -388.250391 -388.303825  39.956 -2146.578395 -2159.468057 -2172.508949 -1995.967450
123077  gdb_123078                     CCCOCCC#CC       9.15082    0.399210    0.388060   0.9979   93.36 -0.2427  0.0624  0.3050  2862.1216  0.202438 -388.269290 -388.257312 -388.256367 -388.309210  39.924 -2150.293248 -2163.218678 -2176.258943 -1999.346585
123078  gdb_123079                     CCOCCCC#CC       7.09511    0.402590    0.386470   0.7648   93.59 -0.2408  0.0636  0.3044  2857.9427  0.202275 -388.268642 -388.256604 -388.255660 -388.309235  39.968 -2149.886622 -2162.774402 -2175.815294 -1999.362273
123079  gdb_123080                     CC#CCCCCOC       8.30547    0.383420    0.371580   1.1141   93.40 -0.2411  0.0620  0.3031  2933.9358  0.202511 -388.263809 -388.251802 -388.250857 -388.303851  39.840 -2146.853871 -2159.761104 -2172.801368 -1995.983765
123080  gdb_123081                     CC#CCOCCOC       7.62670    0.419750    0.402890   0.5083   86.82 -0.2433  0.0390  0.2823  2706.9178  0.178347 -424.174552 -424.162731 -424.161787 -424.215502  38.203 -1954.511067 -1965.757284 -1977.612184 -1817.325677
123081  gdb_123082                   CC(=N)OCCCCO       6.49336    0.462200    0.437360   3.2394   81.50 -0.2630  0.0362  0.2992  2460.0149  0.192028 -441.492386 -441.481182 -441.480237 -441.530168  38.555 -2005.007972 -2017.529286 -2029.976555 -1858.841045
123082  gdb_123083                   CC(=O)CCCCCO       6.55189    0.429950    0.409560   3.8783   83.90 -0.2419 -0.0075  0.2344  2622.7682  0.202194 -425.451300 -425.439547 -425.438603 -425.490565  39.893 -2127.830308 -2140.896301 -2153.937193 -1976.216604
123083  gdb_123084                   CC(=O)CCOCCO       4.84476    0.537580    0.503410   2.0513   77.05 -0.2517 -0.0168  0.2349  2179.5313  0.178903 -461.371987 -461.360837 -461.359892 -461.410648  37.751 -1941.727454 -1953.394101 -1965.248374 -1802.849672
123084  gdb_123085                   CC(=O)COCCCO       6.55211    0.473770    0.448130   4.7542   77.78 -0.2443 -0.0097  0.2346  2401.7140  0.177893 -461.361577 -461.350014 -461.349070 -461.400819  38.264 -1935.195085 -1946.602571 -1958.457472 -1796.681886
123085  gdb_123086                   CC(=O)NCCCCO       5.17656    0.491230    0.480870   3.8018   80.92 -0.2399  0.0368  0.2767  2312.5138  0.191938 -441.520178 -441.508526 -441.507582 -441.560229  39.206 -2022.447702 -2034.687892 -2047.135788 -1877.704593
123086  gdb_123087                   CC(=O)OCCCCO       6.73365    0.462810    0.438940   3.2670   77.20 -0.2656  0.0193  0.2849  2431.1073  0.179412 -461.400014 -461.388655 -461.387711 -461.439014  37.810 -1959.314649 -1970.850147 -1982.705047 -1820.649593
123087  gdb_123088                   CCCCCCC(=O)C       6.32810    0.433960    0.413320   2.5655   91.22 -0.2409 -0.0067  0.2343  2705.9448  0.225476 -389.531585 -389.519581 -389.518637 -389.571391  41.197 -2314.543101 -2329.229322 -2343.456206 -2150.153941
123088  gdb_123089                   CCCCCCC(=O)N       6.37365    0.436470    0.417350   3.4111   87.65 -0.2424  0.0363  0.2787  2639.2535  0.215457 -405.602333 -405.590527 -405.589583 -405.641609  40.801 -2210.333937 -2224.255224 -2237.889112 -2051.989571
123089  gdb_123090                   CCCCCNC(=O)C       5.34463    0.475850    0.465410   3.4729   88.69 -0.2396  0.0392  0.2788  2471.4379  0.215439 -405.600237 -405.588430 -405.587486 -405.640024  40.405 -2209.018678 -2222.939337 -2236.573225 -2050.994969
123090  gdb_123091                   CCCCCNC(=O)N       6.02358    0.462510    0.446920   3.5920   84.79 -0.2414  0.0609  0.3023  2491.9701  0.205265 -421.661217 -421.649912 -421.648968 -421.699566  39.841 -2098.680005 -2112.026494 -2125.067386 -1946.131312
123091  gdb_123092                   CCCCCOC(=O)C       6.50400    0.466900    0.442770   2.0625   84.51 -0.2644  0.0205  0.2848  2513.7482  0.202852 -425.480224 -425.468664 -425.467720 -425.519364  39.075 -2145.980379 -2159.167480 -2172.208372 -1994.288235
123092  gdb_123093                   CCCCCOC(=O)N       6.79814    0.467650    0.443620   2.4794   80.58 -0.2635  0.0600  0.3235  2464.5578  0.192712 -441.544129 -441.532984 -441.532040 -441.582272  38.641 -2037.477170 -2050.035507 -2062.483404 -1891.536774
123093  gdb_123094           CCCC[NH2+]CC([O-])=O       4.44899    0.540170    0.524940   5.4164   79.87 -0.2470  0.0222  0.2691  2166.4994  0.193638 -441.522723 -441.512187 -441.511243 -441.559979  37.067 -2024.044712 -2036.985203 -2049.433099 -1877.547716
123094  gdb_123095                   CCCCOCC(=O)C       4.59037    0.524190    0.494150   2.9839   84.15 -0.2425 -0.0101  0.2324  2290.4635  0.201824 -425.443839 -425.432247 -425.431302 -425.483164  39.487 -2123.148464 -2136.315485 -2149.355749 -1971.572410
123095  gdb_123096                   CCCCOCC(=O)N       6.36279    0.481440    0.456130   4.0682   81.40 -0.2449  0.0288  0.2737  2417.7211  0.191378 -441.512134 -441.500651 -441.499707 -441.551062  39.105 -2017.400019 -2029.746259 -2042.194155 -1871.952218
123096  gdb_123097           CCC[NH2+]CCC([O-])=O       4.29441    0.607700    0.554720   6.3374   80.61 -0.2467  0.0301  0.2767  2020.9106  0.193964 -441.526834 -441.516509 -441.515564 -441.563428  36.637 -2026.624402 -2039.697297 -2052.144565 -1879.711995
123097  gdb_123098                   CCCOCCC(=O)C       6.71526    0.470010    0.446550   1.7478   84.64 -0.2457 -0.0110  0.2347  2498.8863  0.201679 -425.449368 -425.437638 -425.436694 -425.488570  39.524 -2126.617961 -2139.698386 -2152.739278 -1974.964723
123098  gdb_123099                   CCCOCCC(=O)N       6.94154    0.472580    0.448860   2.6220   80.91 -0.2465  0.0325  0.2790  2439.8907  0.191347 -441.520601 -441.508905 -441.507961 -441.560545  39.265 -2022.713138 -2034.925718 -2047.373614 -1877.902886
123099  gdb_123100           CC[NH2+]CCCC([O-])=O       2.56576    0.882950    0.689710   6.5790   80.27 -0.2357  0.0368  0.2725  1665.7035  0.194129 -441.526194 -441.515987 -441.515043 -441.562557  36.432 -2026.222796 -2039.369737 -2051.817633 -1879.165434
123100  gdb_123101                   CCOCCCC(=O)C       6.36132    0.467000    0.442200   3.4172   84.98 -0.2442 -0.0091  0.2352  2508.2767  0.201544 -425.449267 -425.437498 -425.436553 -425.489070  39.516 -2126.554582 -2139.610535 -2152.650799 -1975.278478
123101  gdb_123102                   CCOCCCC(=O)N       6.37519    0.469960    0.447150   4.1860   81.36 -0.2451  0.0343  0.2795  2442.4830  0.191408 -441.520009 -441.508382 -441.507438 -441.559374  39.165 -2022.341653 -2034.597531 -2047.045427 -1877.168073
123102  gdb_123103                   CCOCCNC(=O)C       3.48309    0.641450    0.566910   3.7286   82.11 -0.2386  0.0399  0.2784  2008.1782  0.191717 -441.520783 -441.509397 -441.508453 -441.560192  38.500 -2022.827345 -2035.234453 -2047.682349 -1877.681376
123103  gdb_123104                   CCOCCNC(=O)N       3.77443    0.625090    0.552990   3.9564   78.09 -0.2400  0.0621  0.3022  2008.4311  0.181529 -457.581856 -457.570985 -457.570041 -457.619742  37.926 -1912.547031 -1924.388125 -1936.243025 -1772.822739
123104  gdb_123105                   CCOCCOC(C)=N       3.57622    0.630580    0.575800   1.4312   82.21 -0.2505  0.0370  0.2875  2022.9136  0.191393 -441.491915 -441.480769 -441.479825 -441.530149  38.129 -2004.712415 -2017.270125 -2029.718021 -1858.829123
123105  gdb_123106                   CCOCCOC(=O)C       3.62420    0.627920    0.574010   2.5775   77.72 -0.2579  0.0201  0.2779  2001.3582  0.178899 -461.396701 -461.385522 -461.384578 -461.435768  37.303 -1957.235712 -1968.884161 -1980.739061 -1818.612698
123106  gdb_123107                   CCOCCOC(=O)N       3.91141    0.620010    0.567770   2.6626   73.90 -0.2566  0.0586  0.3152  1979.3914  0.168802 -477.460690 -477.449950 -477.449006 -477.498921  36.815 -1848.785214 -1859.819959 -1871.081863 -1716.014977
123107  gdb_123108           C[NH2+]CCCCC([O-])=O       2.16708    1.116320    0.799030   6.6618   79.56 -0.2357  0.0389  0.2746  1479.4364  0.194492 -441.520464 -441.510351 -441.509407 -441.556559  36.238 -2022.627169 -2035.833096 -2048.280992 -1875.401635
123108  gdb_123109           CNCC[NH2+]CC([O-])=O       4.50789    0.554720    0.538120   4.9804   76.72 -0.2325  0.0204  0.2529  2090.4055  0.182608 -457.556571 -457.546179 -457.545234 -457.593651  36.212 -1896.680465 -1908.822137 -1920.676410 -1756.450402
123109  gdb_123110           C[NH2+]CCOCC([O-])=O       2.27453    1.157430    0.845370   6.1521   72.92 -0.2403  0.0322  0.2725  1393.7144  0.169998 -477.438233 -477.428403 -477.427459 -477.473885  34.922 -1834.693244 -1846.299023 -1857.560927 -1700.304661
123110  gdb_123111                   CC(=O)CCCCOC       6.73203    0.445900    0.424790   1.5527   84.61 -0.2433 -0.0087  0.2346  2574.5084  0.201823 -425.444433 -425.432690 -425.431746 -425.483804  39.390 -2123.521204 -2136.593471 -2149.634363 -1971.974015
123111  gdb_123112                   COCCCCC(=O)N       6.84251    0.448450    0.428210   2.5441   80.98 -0.2448  0.0342  0.2790  2510.4691  0.191683 -441.515332 -441.503756 -441.502812 -441.554506  39.031 -2019.406793 -2031.694674 -2044.142570 -1874.113359
123112  gdb_123113                   CC(=O)NCCCOC       5.60775    0.488860    0.477360   3.0756   82.09 -0.2421  0.0371  0.2792  2354.7703  0.191681 -441.512334 -441.500777 -441.499833 -441.551871  38.614 -2017.525521 -2029.825325 -2042.273221 -1872.459873
123113  gdb_123114                   COCCCNC(=O)N       6.49076    0.473610    0.456280   2.7849   78.17 -0.2439  0.0592  0.3031  2378.4070  0.181436 -457.573525 -457.562427 -457.561483 -457.611873  38.062 -1907.319253 -1919.017903 -1930.872803 -1767.884871
123114  gdb_123115                   COCCCOC(C)=N       6.65484    0.483640    0.457300   0.4983   82.30 -0.2531  0.0350  0.2881  2406.7940  0.191638 -441.487277 -441.476007 -441.475063 -441.525450  38.091 -2001.802028 -2014.281927 -2026.729823 -1855.880458
123115  gdb_123116                   CC(=O)OCCCOC       6.88263    0.480910    0.455890   1.2473   77.88 -0.2580  0.0179  0.2759  2386.2838  0.179052 -461.392046 -461.380713 -461.379769 -461.431054  37.293 -1954.314657 -1965.866470 -1977.721370 -1815.654621
123116  gdb_123117                   COCCCOC(=O)N       7.22560    0.481620    0.456750   1.4985   73.95 -0.2565  0.0579  0.3144  2337.7140  0.168954 -477.455995 -477.445088 -477.444143 -477.493890  36.864 -1845.839059 -1856.769011 -1868.030287 -1712.857979
123117  gdb_123118           COCC[NH2+]CC([O-])=O       5.17836    0.592110    0.578050   5.8001   73.41 -0.2457  0.0235  0.2692  1933.0293  0.170132 -477.437764 -477.427635 -477.426691 -477.474507  35.080 -1834.398942 -1845.817096 -1857.079000 -1700.694972
123118  gdb_123119                   CC(=O)COCCOC       2.87098    0.829400    0.706600   3.3745   77.10 -0.2306 -0.0114  0.2192  1650.3923  0.178469 -461.357124 -461.346123 -461.345179 -461.394863  37.481 -1932.400788 -1944.160934 -1956.015834 -1792.944443
123119  gdb_123120                   COCCOCC(=O)N       2.75143    0.760170    0.678320   2.8993   72.60 -0.2370  0.0317  0.2687  1710.8302  0.168529 -477.428222 -477.417406 -477.416462 -477.465990  37.013 -1828.411251 -1839.398306 -1850.660210 -1695.350478
123120  gdb_123121                 C(CCC(=O)N)CCO       6.59185    0.432330    0.413720   4.5830   80.34 -0.2433  0.0355  0.2788  2556.1518  0.192006 -441.522188 -441.510560 -441.509616 -441.561390  39.548 -2023.708995 -2035.964246 -2048.412142 -1878.433131
123121  gdb_123122                 C(COCCO)C(=O)N       5.02114    0.541440    0.504400   3.0571   73.34 -0.2528  0.0268  0.2796  2125.7700  0.168586 -477.443298 -477.432193 -477.431249 -477.482493  37.489 -1837.871577 -1848.677282 -1859.939186 -1705.706259
123122  gdb_123123                 C(CO)COCC(=O)N       6.57167    0.476970    0.452450   5.2357   74.12 -0.2459  0.0273  0.2732  2338.7426  0.167883 -477.430964 -477.419674 -477.418730 -477.469869  37.832 -1830.131881 -1840.821497 -1852.083401 -1697.784585
123123  gdb_123124                 C(CCO)CNC(=O)N       6.13973    0.460570    0.446590   4.5924   77.46 -0.2434  0.0595  0.3029  2397.1061  0.181735 -457.581131 -457.569977 -457.569033 -457.619768  38.625 -1912.092087 -1923.755596 -1935.610496 -1772.839054
123124  gdb_123125                 C(CCOC(=O)N)CO       7.05007    0.463470    0.439700   3.7590   73.28 -0.2646  0.0589  0.3235  2382.2952  0.169266 -477.463921 -477.452974 -477.452030 -477.501925  37.379 -1850.812695 -1861.717547 -1872.979451 -1717.900014
123125  gdb_123126           [NH3+]CCCCCC([O-])=O       5.79965    0.451510    0.430480  29.5564  196.62 -0.1045 -0.0799  0.0246  2471.8834  0.192844 -441.395258 -441.384278 -441.383334 -441.434027  37.707 -1944.059278 -1956.721154 -1969.169050 -1798.511703
123126  gdb_123127           [NH3+]CCCOCC([O-])=O       2.04878    1.470650    1.056700   3.5471   71.53 -0.2412  0.0044  0.2457  1205.0890  0.171098 -477.431414 -477.421921 -477.420977 -477.465855  34.886 -1830.414260 -1842.231510 -1853.493414 -1695.265764
123127  gdb_123128           NCC[NH2+]CCC([O-])=O       4.29380    0.608850    0.555160   5.6606   76.78 -0.2469  0.0296  0.2765  1973.1969  0.183339 -457.567094 -457.556870 -457.555925 -457.603612  36.109 -1903.283743 -1915.530836 -1927.385108 -1762.701019
123128  gdb_123129           [NH3+]CCOCCC([O-])=O       3.15517    0.779900    0.691110  17.5154   80.57 -0.1531 -0.0241  0.1290  1633.2573  0.169386 -477.349951 -477.339645 -477.338701 -477.387409  35.750 -1779.295494 -1790.602579 -1801.864483 -1646.040193
123129  gdb_123130           OCCC[NH2+]CC([O-])=O       4.57831    0.535270    0.521000   5.0565   72.58 -0.2486  0.0207  0.2693  2089.3583  0.170129 -477.442121 -477.431767 -477.430822 -477.479315  35.827 -1837.132999 -1848.409963 -1859.671240 -1703.712035
123130  gdb_123131           OCC[NH2+]CCC([O-])=O       3.06015    0.810620    0.669720   6.5867   73.04 -0.2456  0.0306  0.2762  1650.7643  0.170472 -477.446312 -477.436321 -477.435377 -477.482723  35.270 -1839.762889 -1851.267639 -1862.529543 -1705.850586
123131  gdb_123132                    CC(C)CCCCCO       5.43734    0.418580    0.400630   1.3016   94.12 -0.2613  0.0815  0.3428  2791.4885  0.249808 -390.703204 -390.690945 -390.690001 -390.742110  43.366 -2421.892948 -2438.196260 -2453.609136 -2243.568068
123132  gdb_123133                    CC(C)CCOCCO       4.21104    0.527460    0.485750   2.3067   87.37 -0.2594  0.0784  0.3378  2337.4139  0.226451 -426.624221 -426.612520 -426.611576 -426.662859  41.237 -2235.997172 -2250.872900 -2265.099785 -2070.619058
123133  gdb_123134                    CC(C)COCCCO       5.46550    0.466510    0.444020   2.1675   87.63 -0.2500  0.0780  0.3281  2527.5694  0.225796 -426.622359 -426.610319 -426.609375 -426.661145  41.730 -2234.828750 -2249.491753 -2263.718637 -2069.543507
123134  gdb_123135                    CC(C)OCCCCO       5.59964    0.446690    0.427060   0.4399   87.71 -0.2465  0.0802  0.3267  2608.1441  0.225642 -426.624955 -426.612870 -426.611926 -426.664067  41.914 -2236.457764 -2251.092529 -2265.319413 -2071.377089
123135  gdb_123136                    CC(O)CCCCCO       5.77402    0.419010    0.402660   2.7229   86.97 -0.2610  0.0730  0.3340  2719.9467  0.226285 -426.629990 -426.618023 -426.617079 -426.668482  42.165 -2239.617272 -2254.326083 -2268.552967 -2074.147541
123136  gdb_123137                    CC(O)CCOCCO       4.52096    0.527240    0.488290   3.0320   80.47 -0.2572  0.0661  0.3233  2270.0894  0.202967 -462.550995 -462.539591 -462.538647 -462.589091  40.021 -2053.713965 -2066.998331 -2080.039223 -1901.110679
123137  gdb_123138                    CC(O)COCCCO       4.23386    0.508420    0.505010   3.3307   80.01 -0.2575  0.0735  0.3310  2265.5474  0.202873 -462.548856 -462.537309 -462.536365 -462.587183  40.102 -2052.371723 -2065.566355 -2078.607247 -1899.913392
123138  gdb_123139                    CCCCCCC(C)C       5.28518    0.422610    0.404350   0.0587  101.46 -0.2929  0.0861  0.3790  2876.1336  0.273257 -354.783150 -354.770708 -354.769764 -354.822104  44.618 -2608.393016 -2626.359226 -2642.958094 -2416.983318
123139  gdb_123140                    CCCCCCC(C)O       5.68005    0.424140    0.407410   1.3982   94.60 -0.2612  0.0737  0.3349  2800.5390  0.249714 -390.709835 -390.697658 -390.696713 -390.748445  43.430 -2426.053960 -2442.408728 -2457.820976 -2247.543338
123140  gdb_123141                    CCCCCOC(C)C       5.44075    0.450860    0.430840   0.8894   95.03 -0.2452  0.0879  0.3331  2692.1826  0.249053 -390.704888 -390.692603 -390.691659 -390.744165  43.180 -2422.949673 -2439.236670 -2454.649546 -2244.857599
123141  gdb_123142                    CCCCOCC(C)C       5.31277    0.470630    0.447840   0.8449   94.93 -0.2483  0.0876  0.3359  2608.1063  0.249296 -390.703210 -390.690991 -390.690047 -390.742060  42.974 -2421.896713 -2438.225125 -2453.638001 -2243.536693
123142  gdb_123143                    CCCCOCC(C)O       5.48301    0.465840    0.443720   1.8088   87.50 -0.2541  0.0766  0.3307  2548.5037  0.225778 -426.627223 -426.615250 -426.614306 -426.665848  41.814 -2237.880954 -2252.586000 -2266.812884 -2072.494682
123143  gdb_123144                    CCCOCCC(C)C       5.51818    0.457640    0.436320   0.8519   94.99 -0.2474  0.0838  0.3312  2663.6484  0.249260 -390.701170 -390.688914 -390.687970 -390.740202  42.997 -2420.616595 -2436.921789 -2452.334665 -2242.370781
123144  gdb_123145                    CCCOCCC(C)O       5.96208    0.459470    0.439550   1.5916   88.08 -0.2434  0.0709  0.3143  2589.8154  0.225799 -426.627833 -426.615883 -426.614939 -426.666318  41.781 -2238.263735 -2252.983213 -2267.210097 -2072.789611
123145  gdb_123146                    CCOCCCC(C)C       5.31964    0.453700    0.432060   0.8304   95.09 -0.2477  0.0846  0.3323  2673.0180  0.249325 -390.701464 -390.689262 -390.688318 -390.740336  42.941 -2420.801083 -2437.140162 -2452.553038 -2242.454867
123146  gdb_123147                    CCOCCCC(C)O       5.72785    0.455270    0.435650   1.5710   88.23 -0.2452  0.0721  0.3173  2599.8237  0.225708 -426.627996 -426.616027 -426.615083 -426.666592  41.790 -2238.366019 -2253.073575 -2267.300459 -2072.961549
123147  gdb_123148                    CCOCCOC(C)C       5.51530    0.484950    0.460890   0.1667   88.45 -0.2469  0.0842  0.3310  2497.2455  0.225152 -426.621639 -426.609592 -426.608648 -426.660765  41.517 -2234.376944 -2249.035554 -2263.262438 -2069.305054
123148  gdb_123149                    CC(C)CCCCOC       5.55055    0.433990    0.415210   1.0252   94.87 -0.2495  0.0840  0.3335  2742.6426  0.249433 -390.696100 -390.683865 -390.682921 -390.735017  42.860 -2417.435124 -2433.753496 -2449.166372 -2239.117147
123149  gdb_123150                    COCCCCC(C)O       5.90329    0.434730    0.417640   0.4435   87.71 -0.2493  0.0723  0.3216  2670.0694  0.225986 -426.623000 -426.611087 -426.610143 -426.661415  41.626 -2235.230984 -2249.973680 -2264.200564 -2069.712935
123150  gdb_123151                    CC(C)OCCCOC       5.70068    0.463910    0.443200   1.9243   88.42 -0.2466  0.0848  0.3314  2562.3316  0.225273 -426.616861 -426.604813 -426.603869 -426.655900  41.392 -2231.378706 -2246.036689 -2260.263573 -2066.252223
123151  gdb_123152                    CC(C)COCCOC       5.61769    0.484140    0.460600   0.2004   88.15 -0.2502  0.0854  0.3356  2481.0451  0.225477 -426.614478 -426.602446 -426.601502 -426.653334  41.246 -2229.883352 -2244.551375 -2258.778259 -2064.642034
123152  gdb_123153                    COCCOCC(C)O       2.14984    1.099040    0.811890   2.5368   80.02 -0.2427  0.0766  0.3193  1515.7646  0.203103 -462.540222 -462.529146 -462.528201 -462.577140  39.347 -2046.953811 -2060.443999 -2073.484264 -1893.611319
123153  gdb_123154                    CCCCCCC1CC1       7.03884    0.418090    0.409760   0.1008   98.07 -0.2691  0.0913  0.3604  2792.9502  0.251263 -353.559290 -353.547977 -353.547033 -353.597231  40.840 -2468.261471 -2485.159033 -2500.571909 -2289.587068
123154  gdb_123155                    CCCCCCC1CO1       7.22452    0.422780    0.414000   1.7120   91.15 -0.2617  0.0903  0.3520  2705.0708  0.227235 -389.482377 -389.471272 -389.470327 -389.520383  39.125 -2283.664638 -2298.914990 -2313.141246 -2118.145962
123155  gdb_123156                    CCCCCCN1CC1       7.38925    0.429650    0.420930   1.0392   95.13 -0.2292  0.0893  0.3185  2698.4441  0.239634 -369.592984 -369.581894 -369.580950 -369.630589  39.717 -2340.800588 -2356.948904 -2371.768784 -2168.292716
123156  gdb_123157                    CCCCCOC1CC1       7.46070    0.447730    0.439590   0.9328   91.55 -0.2414  0.0898  0.3312  2598.4486  0.227077 -389.476499 -389.465437 -389.464493 -389.514251  39.359 -2279.976140 -2295.253474 -2309.480359 -2114.298077
123157  gdb_123158                    CCCCOCC1CC1       6.90583    0.461780    0.448930   0.8114   91.74 -0.2472  0.0908  0.3380  2553.4674  0.227362 -389.476846 -389.465764 -389.464819 -389.514828  39.131 -2280.193886 -2295.458670 -2309.684926 -2114.660149
123158  gdb_123159                    CCCCOCC1CN1       7.03253    0.464650    0.451440   2.4668   88.34 -0.2436  0.0792  0.3228  2507.5256  0.216229 -405.516230 -405.505325 -405.504381 -405.554072  38.095 -2156.303529 -2170.790202 -2184.424090 -1997.059315
123159  gdb_123160                    CCCCOCC1CO1       7.47912    0.457230    0.446160   2.3514   84.80 -0.2550  0.0861  0.3411  2509.5915  0.203281 -425.397602 -425.386752 -425.385808 -425.435506  37.427 -2094.134330 -2107.766963 -2120.807855 -1941.666586
123160  gdb_123161                    CCCOCCC1CC1       7.59184    0.451560    0.443170   0.8605   91.51 -0.2476  0.0923  0.3399  2582.1263  0.227449 -389.477374 -389.466312 -389.465367 -389.515094  39.156 -2280.525211 -2295.802545 -2310.028801 -2114.827067
123161  gdb_123162                    CCCOCCC1CO1       7.92727    0.455600    0.447100   1.2192   84.59 -0.2517  0.0920  0.3438  2501.2643  0.203489 -425.399949 -425.389115 -425.388171 -425.437669  37.413 -2095.607094 -2109.249767 -2122.290659 -1943.023888
123162  gdb_123163                    CCCOCCN1CC1       5.98840    0.501990    0.493830   0.8904   87.99 -0.2327  0.0920  0.3247  2341.8066  0.215926 -405.507937 -405.497123 -405.496179 -405.545670  38.044 -2151.099597 -2165.643373 -2179.277261 -1991.786985
123163  gdb_123164                    CCOCCCC1CC1       7.02342    0.449040    0.437970   0.8386   91.68 -0.2478  0.0913  0.3391  2592.3805  0.227379 -389.477376 -389.466314 -389.465370 -389.515174  39.154 -2280.526466 -2295.803800 -2310.030684 -2114.877267
123164  gdb_123165                    CCOCCCC1CO1       7.20908    0.454340    0.442710   2.3706   84.76 -0.2506  0.0897  0.3403  2507.6565  0.203412 -425.400105 -425.389283 -425.388339 -425.437818  37.410 -2095.704985 -2109.355188 -2122.396080 -1943.117387
123165  gdb_123166                    CCOCCCN1CC1       7.36741    0.462260    0.450580   1.7113   88.73 -0.2314  0.0881  0.3195  2500.3124  0.215720 -405.510571 -405.499720 -405.498776 -405.548096  38.038 -2152.752456 -2167.273014 -2180.906902 -1993.309321
123166  gdb_123167                    CCOCCOC1CC1       3.29313    0.660010    0.594550   1.0798   84.55 -0.2410  0.0915  0.3325  1983.7221  0.203185 -425.393009 -425.382346 -425.381402 -425.430654  37.555 -2091.252181 -2105.002158 -2118.043050 -1938.621912
123167  gdb_123168                    COCCCCC1CC1       7.53249    0.429370    0.421140   1.0264   91.47 -0.2495  0.0909  0.3404  2659.7069  0.227557 -389.472166 -389.461105 -389.460160 -389.509896  39.037 -2277.257144 -2292.535106 -2306.761362 -2111.565275
123168  gdb_123169                    COCCCCC1CO1       7.75904    0.434410    0.425800   1.2340   84.52 -0.2512  0.0907  0.3420  2571.7822  0.203528 -425.395167 -425.384317 -425.383373 -425.432911  37.324 -2092.606346 -2106.238979 -2119.279871 -1940.038200
123169  gdb_123170                    COCCCCN1CC1       7.93001    0.441550    0.433030   0.8831   88.53 -0.2313  0.0893  0.3206  2566.3740  0.215874 -405.505900 -405.495040 -405.494096 -405.543396  37.933 -2149.821361 -2164.336272 -2177.970160 -1990.360029
123170  gdb_123171                    COCCCOC1CC1       7.94694    0.460820    0.452980   1.9551   84.92 -0.2438  0.0879  0.3317  2468.3682  0.203260 -425.388468 -425.377623 -425.376678 -425.426162  37.580 -2088.402663 -2102.038433 -2115.078698 -1935.803142
123171  gdb_123172                    COCCOCC1CC1       7.46664    0.474680    0.461880   0.2443   84.96 -0.2491  0.0859  0.3350  2426.8833  0.203619 -425.388122 -425.377262 -425.376318 -425.425914  37.378 -2088.185545 -2101.811903 -2114.852795 -1935.647519
123172  gdb_123173                    COCCOCC1CN1       2.53897    0.979660    0.776780   3.1443   79.85 -0.2311  0.0825  0.3136  1543.2883  0.193155 -441.428082 -441.417705 -441.416761 -441.465292  36.019 -1964.656633 -1977.696897 -1990.144794 -1818.130771
123173  gdb_123174                    COCCOCC1CO1       6.06294    0.584000    0.558690   0.8068   77.39 -0.2455  0.0866  0.3321  2012.8611  0.179772 -461.308993 -461.298594 -461.297650 -461.346508  35.523 -1902.198152 -1914.336059 -1926.190959 -1762.601245
123174  gdb_123175                    C1CC1CCCCCO       7.30381    0.414330    0.406080   1.3067   90.73 -0.2614  0.0814  0.3427  2708.7180  0.227837 -389.479313 -389.468194 -389.467249 -389.517159  39.579 -2281.741951 -2296.983517 -2311.209773 -2116.122873
123175  gdb_123176                    OCCCCCC1CO1       7.51645    0.418840    0.410220   2.7643   83.80 -0.2625  0.0801  0.3426  2621.5551  0.203842 -425.402266 -425.391369 -425.390425 -425.440110  37.848 -2097.061032 -2110.664172 -2123.705064 -1944.555637
123176  gdb_123177                    C1CN1CCCCCO       7.68011    0.425780    0.417100   2.1221   87.79 -0.2300  0.0803  0.3104  2614.9203  0.216186 -405.512945 -405.502040 -405.501096 -405.550489  38.463 -2154.242162 -2168.728835 -2182.362723 -1994.810950
123177  gdb_123178                    C1CC1OCCCCO       7.75605    0.443920    0.435780   0.4869   84.22 -0.2427  0.0794  0.3221  2515.0232  0.203652 -425.396537 -425.385673 -425.384728 -425.434181  38.092 -2093.466033 -2107.089881 -2120.130145 -1940.835136
123178  gdb_123179                    C1CC1COCCCO       7.15539    0.457940    0.445150   2.1368   84.44 -0.2489  0.0785  0.3274  2472.9947  0.203891 -425.395971 -425.385077 -425.384133 -425.433839  37.876 -2093.110863 -2106.715885 -2119.756777 -1940.620528
123179  gdb_123180                    OCCCOCC1CN1       7.29924    0.460650    0.447580   3.7846   81.04 -0.2443  0.0749  0.3193  2427.6378  0.192751 -441.435225 -441.424510 -441.423565 -441.472971  36.835 -1969.138930 -1981.967096 -1994.414365 -1822.949413
123180  gdb_123181                    OCCCOCC1CO1       7.78618    0.453060    0.442240   3.4781   77.49 -0.2563  0.0765  0.3328  2429.7203  0.179818 -461.316585 -461.305929 -461.304985 -461.354359  36.165 -1906.962200 -1918.938837 -1930.793737 -1767.527818
123181  gdb_123182                    C1CC1CCOCCO       5.00414    0.521450    0.507440   2.3195   83.88 -0.2595  0.0845  0.3440  2236.2547  0.204660 -425.400366 -425.389871 -425.388926 -425.437655  37.378 -2095.868765 -2109.724164 -2122.764428 -1943.015103
123182  gdb_123183                    OCCOCCC1CO1       6.12275    0.515020    0.493920   1.5255   77.00 -0.2620  0.0817  0.3437  2199.0670  0.180651 -461.322734 -461.312449 -461.311505 -461.360068  35.658 -1910.820753 -1923.030196 -1934.885096 -1771.110267
123183  gdb_123184                    C1CN1CCOCCO       5.01537    0.569080    0.547970   2.5509   80.40 -0.2392  0.0775  0.3167  2059.9368  0.193176 -441.430602 -441.420386 -441.419442 -441.467595  36.212 -1966.237956 -1979.379249 -1991.827145 -1819.575925
123184  gdb_123185                     CCCCCOC=NC      11.93386    0.384880    0.378080   2.9065   92.94 -0.2445  0.0283  0.2728  2946.7938  0.214674 -405.554583 -405.542814 -405.541870 -405.593801  39.861 -2180.370382 -2194.314887 -2207.948775 -2021.989620
123185  gdb_123186                     CCOCCOC=NC       1.95261    0.920590    0.657630   3.3092   84.05 -0.2400  0.0368  0.2768  1769.9402  0.191093 -441.472960 -441.461827 -441.460883 -441.510967  37.971 -1992.817982 -2005.383850 -2017.831746 -1846.792245
123186  gdb_123187                     CN=COCCCCO      12.72316    0.381350    0.374570   2.0040   85.54 -0.2457  0.0273  0.2730  2860.5491  0.191239 -441.474534 -441.462971 -441.462027 -441.513598  38.591 -1993.805681 -2006.101720 -2018.549616 -1848.443221
123187  gdb_123188                     CN=COCCCOC      13.34489    0.394280    0.387600   3.7818   86.25 -0.2469  0.0259  0.2727  2813.5791  0.190794 -441.466094 -441.454529 -441.453585 -441.505429  38.093 -1988.509505 -2000.804289 -2013.252185 -1843.317100
123188  gdb_123189                     CCCCCCCC#C       9.80325    0.379280    0.370980   0.8702   97.15 -0.2571  0.0593  0.3164  2947.7570  0.226434 -352.340037 -352.328347 -352.327402 -352.378132  41.460 -2331.020860 -2345.904746 -2360.131002 -2165.814056
123189  gdb_123190                     CCCCCCCC#N       9.98102    0.377280    0.369320   4.2716   92.05 -0.3094  0.0383  0.3478  2910.0920  0.216317 -368.449127 -368.437829 -368.436885 -368.487011  39.303 -2250.871645 -2265.112335 -2278.746223 -2091.909811
123190  gdb_123191                     CCCCCNCC#N       9.94894    0.393430    0.384170   4.3687   89.06 -0.2462  0.0238  0.2701  2794.6340  0.204932 -384.481653 -384.470475 -384.469531 -384.519466  38.540 -2122.677832 -2136.104642 -2149.145534 -1970.048818
123191  gdb_123192                     CCCCCOCC#C       9.66334    0.408550    0.397770   1.2548   90.73 -0.2539  0.0350  0.2889  2741.9691  0.202242 -388.251367 -388.239889 -388.238945 -388.289501  39.768 -2139.046404 -2152.285589 -2165.326481 -1986.979011
123192  gdb_123193                     CCCCCOCC#N       9.73568    0.407040    0.396470   4.6914   85.65 -0.2810  0.0118  0.2927  2705.0136  0.191998 -404.357535 -404.346421 -404.345476 -404.395536  37.703 -2057.063608 -2069.642026 -2082.089295 -1911.290130
123193  gdb_123194                     CCCCOCCC#C      11.01508    0.409860    0.401060   1.1154   90.47 -0.2556  0.0558  0.3114  2725.7243  0.202478 -388.257961 -388.246480 -388.245536 -388.296123  39.768 -2143.184198 -2156.421501 -2169.462393 -1991.134375
123194  gdb_123195                     CCCCOCCC#N      11.17981    0.407750    0.399250   4.0868   85.47 -0.2712  0.0339  0.3051  2689.7334  0.192242 -404.366131 -404.355012 -404.354068 -404.404133  37.688 -2062.457676 -2075.032956 -2087.480852 -1916.684825
123195  gdb_123196                     CCCOCCCC#C       9.77650    0.411390    0.400670   1.3878   90.50 -0.2529  0.0574  0.3103  2724.2567  0.202405 -388.257385 -388.245884 -388.244940 -388.295608  39.817 -2142.822753 -2156.047505 -2169.088397 -1990.811208
123196  gdb_123197                     CCCOCCCC#N       9.97199    0.409210    0.398920   4.7510   85.46 -0.2645  0.0363  0.3008  2687.7826  0.192252 -404.365960 -404.354844 -404.353900 -404.403995  37.673 -2062.350372 -2074.927534 -2087.375431 -1916.598229
123197  gdb_123198                     CCOCCCCC#C      10.45378    0.402580    0.393320   1.0190   90.62 -0.2518  0.0562  0.3080  2752.2798  0.202431 -388.258114 -388.246636 -388.245691 -388.296187  39.809 -2143.280207 -2156.519392 -2169.559657 -1991.174536
123198  gdb_123199                     CCOCCCCC#N      10.62240    0.400510    0.391590   3.9539   85.52 -0.2599  0.0352  0.2951  2714.8762  0.192299 -404.366920 -404.355831 -404.354887 -404.404793  37.659 -2062.952780 -2075.546886 -2087.994782 -1917.098981
123199  gdb_123200                     CCOCCNCC#N       2.90981    0.618630    0.530960   4.7961   81.91 -0.2441  0.0267  0.2708  2074.6202  0.181237 -420.401847 -420.391100 -420.390156 -420.439483  36.689 -1936.265616 -1948.185149 -1960.040049 -1796.640471
123200  gdb_123201                     CCOCCOCC#C       4.51425    0.630500    0.576580   1.1029   82.53 -0.2440  0.0288  0.2728  1941.5643  0.178776 -424.168749 -424.157769 -424.156825 -424.206753  37.944 -1950.869633 -1962.643584 -1974.498484 -1811.835601
123201  gdb_123202                     CCOCCOCC#N       2.04209    1.265680    0.885940   3.1581   76.04 -0.2618  0.0189  0.2807  1367.1819  0.168696 -440.276416 -440.265992 -440.265048 -440.312964  35.857 -1869.827473 -1881.061139 -1892.323043 -1736.257162
123202  gdb_123203                     COCCCCCC#C      10.52485    0.389070    0.380510   1.4601   90.50 -0.2527  0.0576  0.3103  2813.4495  0.202676 -388.252754 -388.241303 -388.240359 -388.290728  39.662 -2139.916759 -2153.172887 -2166.213779 -1987.748964
123203  gdb_123204                     COCCCCCC#N      10.74790    0.386870    0.378700   4.7495   85.40 -0.2590  0.0365  0.2955  2776.6315  0.192545 -404.361596 -404.350532 -404.349588 -404.399367  37.513 -2059.611922 -2072.221716 -2084.669612 -1913.694117
123204  gdb_123205                     COCCCNCC#N      10.62566    0.404090    0.394410   4.9364   82.39 -0.2485  0.0219  0.2704  2662.8206  0.181118 -420.393644 -420.382687 -420.381743 -420.431383  36.763 -1931.118159 -1942.905916 -1954.760816 -1791.557648
123205  gdb_123206                     COCCCOCC#C      10.22267    0.420250    0.408820   2.2172   84.07 -0.2534  0.0329  0.2863  2611.0435  0.178413 -424.163152 -424.151890 -424.150946 -424.201224  37.986 -1947.357465 -1958.954459 -1970.809359 -1808.366104
123206  gdb_123207                     COCCCOCC#N      10.30944    0.418620    0.407420   5.4081   78.99 -0.2621  0.0094  0.2715  2574.7489  0.168154 -440.269000 -440.258098 -440.257154 -440.306946  35.931 -1865.173866 -1876.107583 -1887.369487 -1732.480813
123207  gdb_123208                     COCCNCCC#N       5.78281    0.483050    0.460420   5.1159   82.33 -0.2363  0.0383  0.2746  2332.9223  0.181619 -420.401116 -420.390365 -420.389421 -420.438639  36.556 -1935.806907 -1947.723930 -1959.578830 -1796.110853
123208  gdb_123209                     COCCOCCC#C      12.16089    0.420510    0.411700   0.7644   83.62 -0.2553  0.0537  0.3090  2597.3863  0.178662 -424.169049 -424.157762 -424.156818 -424.207242  38.019 -1951.057885 -1962.639192 -1974.494092 -1812.142453
123209  gdb_123210                     COCCOCCC#N      12.39729    0.418220    0.409780   4.2210   78.63 -0.2635  0.0318  0.2953  2561.8186  0.168401 -440.276943 -440.266010 -440.265065 -440.315006  35.953 -1870.158170 -1881.072434 -1892.333711 -1737.538536
123210  gdb_123211                     C#CCCCCCCO      10.33344    0.375830    0.367570   1.4111   89.73 -0.2581  0.0584  0.3165  2862.6176  0.203015 -388.260012 -388.248528 -388.247584 -388.297963  40.190 -2144.471219 -2157.706639 -2170.747531 -1992.288992
123211  gdb_123212                   C(CCCO)CCC#N      10.53147    0.373840    0.365910   3.9521   84.66 -0.2693  0.0375  0.3068  2824.8599  0.192895 -404.369023 -404.357938 -404.356994 -404.406738  38.025 -2064.272432 -2076.869047 -2089.316943 -1918.319486
123212  gdb_123213                   C(CCO)CNCC#N      10.49076    0.389930    0.380710   3.9056   81.68 -0.2478  0.0229  0.2707  2709.9522  0.181498 -420.401554 -420.390577 -420.389633 -420.439230  37.272 -1936.081756 -1947.856962 -1959.711862 -1796.481711
123213  gdb_123214                     C#CCOCCCCO      10.15941    0.405070    0.394320   0.6251   83.34 -0.2551  0.0341  0.2891  2657.4795  0.178801 -424.171398 -424.160114 -424.159170 -424.209405  38.511 -1952.531904 -1964.115093 -1975.969993 -1813.499755
123214  gdb_123215                   C(CCOCC#N)CO      10.24129    0.403570    0.393020   3.9825   78.28 -0.2717  0.0108  0.2824  2620.3564  0.168548 -440.277481 -440.266560 -440.265615 -440.315358  36.444 -1870.495770 -1881.417564 -1892.678841 -1737.759419
123215  gdb_123216                     C#CCCOCCCO      11.68932    0.406300    0.397520   2.2769   83.08 -0.2570  0.0548  0.3118  2644.1630  0.178997 -424.177026 -424.165741 -424.164797 -424.215101  38.499 -1956.063525 -1967.646086 -1979.500986 -1817.074046
123216  gdb_123217                   C(CO)COCCC#N      11.86505    0.404240    0.395750   4.2476   78.11 -0.2702  0.0330  0.3032  2607.9139  0.168751 -440.285106 -440.274182 -440.273238 -440.323029  36.419 -1875.280526 -1886.200438 -1897.462342 -1742.573040
123217  gdb_123218                     C#CCCCOCCO       5.47366    0.476500    0.451370   2.0294   82.81 -0.2627  0.0524  0.3151  2373.2173  0.179574 -424.180131 -424.169183 -424.168238 -424.217906  38.064 -1958.011940 -1969.805972 -1981.660244 -1818.834209
123218  gdb_123219                   C(CC#N)COCCO       5.57288    0.472760    0.448700   4.0973   77.81 -0.2697  0.0313  0.3010  2342.1681  0.169351 -440.288230 -440.277641 -440.276697 -440.325873  35.974 -1877.240864 -1888.370991 -1899.632895 -1744.357676
123219  gdb_123220                     CCCCCCCC=O       9.72735    0.359030    0.354760   2.8954   92.37 -0.2473 -0.0183  0.2289  3057.7248  0.226319 -389.517661 -389.505951 -389.505007 -389.556537  40.237 -2305.805666 -2320.676374 -2334.903258 -2140.832922
123220  gdb_123221                     CCCCCCNC=O       5.79842    0.419450    0.411810   3.6894   88.82 -0.2487  0.0347  0.2834  2698.6040  0.216299 -405.590137 -405.578715 -405.577771 -405.629169  39.354 -2202.680837 -2216.843087 -2230.476975 -2044.183359
123221  gdb_123222                     CCCCCCOC=O       7.51138    0.393700    0.385730   4.3205   85.39 -0.2761  0.0104  0.2865  2803.5423  0.203473 -425.461928 -425.450683 -425.449739 -425.500573  38.210 -2134.499474 -2147.884241 -2160.925133 -1982.496714
123222  gdb_123223                     CCCCCOCC=O      11.48200    0.380020    0.372950   3.0450   85.12 -0.2556 -0.0264  0.2292  2882.5223  0.201876 -425.432548 -425.420949 -425.420004 -425.471556  38.788 -2116.063259 -2129.225888 -2142.266153 -1964.288285
123223  gdb_123224                     CCCCOCCC=O      10.57803    0.387610    0.382290   3.0152   85.75 -0.2530 -0.0247  0.2283  2833.3723  0.202248 -425.434146 -425.422629 -425.421685 -425.473166  38.602 -2117.066019 -2130.280103 -2143.320995 -1965.298575
123224  gdb_123225                     CCCOCCCC=O      10.15068    0.387180    0.381680   3.1030   85.82 -0.2510 -0.0209  0.2301  2833.2462  0.202300 -425.435372 -425.423858 -425.422914 -425.474324  38.600 -2117.835345 -2131.051312 -2144.092204 -1966.025230
123225  gdb_123226                     CCCOCCNC=O       5.31746    0.508760    0.484830   4.1432   82.35 -0.2475  0.0355  0.2831  2292.8017  0.192600 -441.510467 -441.499439 -441.498494 -441.548983  37.467 -2016.353962 -2028.985718 -2041.432987 -1870.647627
123226  gdb_123227                     CCCOCCOC=O       2.59914    0.731210    0.597010   4.4911   77.54 -0.2691  0.0157  0.2848  1888.0262  0.179816 -461.380548 -461.369784 -461.368840 -461.418409  36.424 -1947.099559 -1959.008424 -1970.863324 -1807.719770
123227  gdb_123228                     CCOCCCCC=O      10.12666    0.380790    0.375720   2.9208   85.82 -0.2496 -0.0206  0.2290  2856.4261  0.202330 -425.435522 -425.424035 -425.423091 -425.474366  38.579 -2117.929471 -2131.162381 -2144.203273 -1966.051585
123228  gdb_123229                     CCOCCCNC=O       6.17491    0.441660    0.435680   3.4435   82.47 -0.2511  0.0328  0.2838  2529.0574  0.192348 -441.507504 -441.496315 -441.495371 -441.546380  37.685 -2014.494653 -2027.025380 -2039.473276 -1869.014221
123229  gdb_123230                     CCOCCCOC=O       7.28289    0.422580    0.411410   4.8052   79.00 -0.2632  0.0081  0.2713  2602.2123  0.179454 -461.378595 -461.367568 -461.366624 -461.417241  36.558 -1945.874034 -1957.617864 -1969.472765 -1806.986839
123230  gdb_123231                     CCOCCOCC=O      12.16651    0.403790    0.395670   2.9139   78.53 -0.2580 -0.0286  0.2294  2686.5760  0.177844 -461.348814 -461.337398 -461.336454 -461.387891  37.178 -1927.186188 -1938.685918 -1950.540818 -1788.569450
123231  gdb_123232                     COCCCCCC=O      10.54724    0.367410    0.363180   3.0877   85.70 -0.2490 -0.0199  0.2291  2921.8481  0.202548 -425.430323 -425.418847 -425.417903 -425.469091  38.450 -2114.667052 -2127.906864 -2140.947756 -1962.741475
123232  gdb_123233                     COCCCCNC=O       5.85779    0.439400    0.428940   3.9384   82.07 -0.2502  0.0323  0.2825  2534.2214  0.192506 -441.502783 -441.491574 -441.490630 -441.541997  37.589 -2011.532183 -2024.050360 -2036.498256 -1866.263849
123233  gdb_123234                     COCCCCOC=O       8.37368    0.401840    0.394830   3.8194   78.81 -0.2610  0.0085  0.2695  2675.8914  0.179686 -461.374499 -461.363466 -461.362522 -461.413168  36.435 -1943.303757 -1955.043823 -1966.898723 -1804.430995
123234  gdb_123235                     COCCCOCC=O      12.50330    0.389680    0.382430   3.4174   78.51 -0.2573 -0.0279  0.2294  2749.0504  0.178057 -461.344275 -461.332898 -461.331953 -461.383206  37.008 -1924.337925 -1935.862127 -1947.716400 -1785.629570
123235  gdb_123236                     COCCOCCC=O      11.77541    0.396740    0.391730   2.7754   78.93 -0.2549 -0.0265  0.2283  2703.0001  0.178440 -461.345160 -461.333832 -461.332888 -461.384165  36.865 -1924.893270 -1936.448221 -1948.303121 -1786.231351
123236  gdb_123237                   C(CCCO)CCC=O      10.24665    0.355570    0.351270   3.1215   84.99 -0.2481 -0.0191  0.2290  2970.8606  0.202898 -425.437582 -425.426080 -425.425136 -425.476323  38.964 -2119.222140 -2132.445637 -2145.486529 -1967.279621
123237  gdb_123238                   C(CCNC=O)CCO       6.02696    0.414670    0.407420   3.4904   81.50 -0.2496  0.0338  0.2834  2618.5072  0.192887 -441.510039 -441.498824 -441.497880 -441.548913  38.080 -2016.085388 -2028.599800 -2041.047696 -1870.603701
123238  gdb_123239                   C(CCO)CCOC=O       7.84037    0.389800    0.381930   5.1699   78.08 -0.2711  0.0095  0.2806  2720.5049  0.180036 -461.381623 -461.370580 -461.369636 -461.420133  36.942 -1947.774131 -1959.507922 -1971.362822 -1808.801595
123239  gdb_123240                   C(CCOCC=O)CO      12.20238    0.376470    0.369410   3.0413   77.81 -0.2565 -0.0272  0.2293  2796.4139  0.178438 -461.352489 -461.341090 -461.340145 -461.391371  37.523 -1929.492284 -1941.002681 -1952.856954 -1790.753181
123240  gdb_123241                   C(CO)COCCC=O      11.20690    0.384020    0.378690   3.7088   78.42 -0.2539 -0.0255  0.2284  2750.1890  0.178744 -461.353175 -461.341835 -461.340891 -461.392150  37.349 -1929.922755 -1941.470175 -1953.325075 -1791.242011
123241  gdb_123242                   C(CC=O)COCCO       6.01917    0.442060    0.425820   1.9461   78.19 -0.2556 -0.0256  0.2301  2482.0264  0.179494 -461.357860 -461.346917 -461.345973 -461.396202  36.860 -1932.862634 -1944.659176 -1956.514076 -1793.784677
123242  gdb_123243                   C(COCCO)NC=O       4.64913    0.561190    0.546040   2.4342   74.80 -0.2536  0.0292  0.2828  2019.6011  0.169807 -477.432371 -477.421935 -477.420991 -477.470036  35.727 -1831.014786 -1842.240295 -1853.502199 -1697.889379
123243  gdb_123244                     OCCOCCOC=N       2.44787    0.809540    0.682410   2.6174   74.64 -0.2603  0.0271  0.2874  1684.0347  0.169108 -477.398519 -477.388090 -477.387146 -477.436064  35.728 -1809.772352 -1821.002253 -1832.264157 -1676.571644
123244  gdb_123245                   C(COCCOC=O)O       2.43630    0.815400    0.683740   3.9533   70.10 -0.2719  0.0088  0.2806  1656.0793  0.156917 -497.302192 -497.291963 -497.291019 -497.339410  34.738 -1761.597231 -1772.064081 -1782.732989 -1634.928891
123245  gdb_123246                      CCCCCCCCC       9.34438    0.343960    0.337960   0.0602  102.10 -0.2924  0.0900  0.3824  3374.7532  0.273794 -354.783239 -354.770786 -354.769842 -354.822325  43.999 -2608.448864 -2626.408172 -2643.007040 -2417.121997
123246  gdb_123247                      CCCCCCCCO       9.82994    0.340580    0.334610   1.3703   94.74 -0.2612  0.0816  0.3427  3286.0203  0.250375 -390.703268 -390.691026 -390.690082 -390.742218  42.719 -2421.933109 -2438.247088 -2453.659964 -2243.635839
123247  gdb_123248                      CCCCCCCOC      10.23618    0.351430    0.345580   0.9563   95.49 -0.2494  0.0887  0.3381  3233.7744  0.249992 -390.696184 -390.683954 -390.683010 -390.735225  42.216 -2417.487835 -2433.809344 -2449.222220 -2239.247669
123248  gdb_123249                      CCCCCCOCC       9.39296    0.365030    0.357600   0.9069   95.69 -0.2475  0.0894  0.3369  3161.5593  0.249794 -390.701529 -390.689295 -390.688351 -390.740641  42.340 -2420.841871 -2437.160870 -2452.573746 -2242.646257
123249  gdb_123250                      CCCCCOCCC      10.20320    0.369200    0.362720   0.7840   95.57 -0.2474  0.0897  0.3370  3139.7086  0.249783 -390.701430 -390.689167 -390.688223 -390.740593  42.364 -2420.779747 -2437.080549 -2452.493425 -2242.616137
123250  gdb_123251                      CCCCCOCCO       6.11300    0.418540    0.403810   2.2881   87.95 -0.2593  0.0837  0.3430  2769.9781  0.226936 -426.624507 -426.612795 -426.611851 -426.663273  40.610 -2236.176640 -2251.045465 -2265.272349 -2070.878846
123251  gdb_123252                      CCCCOCCCC       9.09889    0.374780    0.366490   0.8884   95.57 -0.2472  0.0899  0.3371  3115.6818  0.249818 -390.701215 -390.688975 -390.688030 -390.740388  42.333 -2420.644833 -2436.960067 -2452.372315 -2242.487498
123252  gdb_123253                      CCCCOCCCO       9.53865    0.371270    0.363000   2.2137   88.25 -0.2489  0.0786  0.3275  3031.0555  0.226325 -426.620360 -426.608299 -426.607354 -426.659511  41.077 -2233.574360 -2248.224185 -2262.450442 -2068.518158
123253  gdb_123254                      CCCCOCCOC      10.06900    0.383140    0.375140   0.2053   88.77 -0.2492  0.0871  0.3363  2980.7486  0.225964 -426.612550 -426.600474 -426.599530 -426.651848  40.615 -2228.673515 -2243.313927 -2257.540811 -2063.709556
123254  gdb_123255                      CCCOCCCCO      10.77109    0.365720    0.359240   0.5279   88.24 -0.2487  0.0799  0.3286  3051.7035  0.226366 -426.621479 -426.609424 -426.608480 -426.660500  41.091 -2234.276542 -2248.930133 -2263.157017 -2069.138764
123255  gdb_123256                      CCCOCCCOC      11.10534    0.378060    0.371560   1.8239   88.95 -0.2482  0.0871  0.3354  3002.6403  0.225968 -426.613418 -426.601380 -426.600436 -426.652527  40.577 -2229.218192 -2243.882450 -2258.109334 -2064.135635
123256  gdb_123257                      CCCOCCOCC      10.54159    0.392100    0.384390   0.0760   88.96 -0.2482  0.0883  0.3365  2935.9559  0.225780 -426.618081 -426.606006 -426.605062 -426.657324  40.748 -2232.144267 -2246.785307 -2261.012191 -2067.145795
123257  gdb_123258                      CCOCCCCCO       9.88170    0.361410    0.354030   2.2199   88.34 -0.2486  0.0798  0.3284  3074.3055  0.226357 -426.621437 -426.609405 -426.608461 -426.660436  41.072 -2234.250187 -2248.918210 -2263.145094 -2069.098603
123258  gdb_123259                      CCOCCCCOC      10.36523    0.373340    0.366130   0.1280   89.09 -0.2492  0.0899  0.3391  3023.0028  0.225972 -426.614466 -426.602442 -426.601498 -426.653570  40.574 -2229.875822 -2244.548865 -2258.775749 -2064.790127
123259  gdb_123260                      CCOCCCOCC       9.28812    0.388950    0.379520   1.7753   89.27 -0.2474  0.0874  0.3348  2952.8699  0.225716 -426.618950 -426.606904 -426.605959 -426.658248  40.702 -2232.689572 -2247.348810 -2261.575066 -2067.725614
123260  gdb_123261                      CCOCCOCCO       6.52997    0.444080    0.428850   1.8816   81.38 -0.2566  0.0773  0.3339  2582.9753  0.202905 -462.540847 -462.529305 -462.528361 -462.579828  39.017 -2047.346004 -2060.543773 -2073.584665 -1895.298063
123261  gdb_123262                      COCCCCCCO      10.81546    0.347900    0.342070   0.3951   88.14 -0.2500  0.0806  0.3306  3145.5330  0.226582 -426.616192 -426.604174 -426.603230 -426.655086  40.939 -2230.958902 -2245.635710 -2259.862594 -2065.741430
123262  gdb_123263                      COCCCCCOC      11.26672    0.359330    0.353600   1.9719   88.87 -0.2507  0.0871  0.3378  3093.8987  0.226193 -426.608972 -426.596969 -426.596025 -426.647946  40.435 -2226.428287 -2241.114508 -2255.341392 -2061.261016
123263  gdb_123264                      COCCCOCCO       6.36765    0.430440    0.414610   2.9692   81.36 -0.2560  0.0806  0.3365  2639.1342  0.203096 -462.536375 -462.524871 -462.523926 -462.575109  38.852 -2044.539784 -2057.761398 -2070.801663 -1892.336848
123264  gdb_123265                      COCCOCCCO      10.61721    0.379460    0.371480   1.2468   81.46 -0.2505  0.0773  0.3278  2896.6356  0.202475 -462.531671 -462.519776 -462.518832 -462.570935  39.356 -2041.587981 -2054.564240 -2067.605132 -1889.717626
123265  gdb_123266                      COCCOCCOC      11.24697    0.391900    0.384210   1.1383   81.97 -0.2512  0.0785  0.3297  2847.1874  0.202097 -462.523717 -462.511801 -462.510857 -462.563155  38.898 -2036.596775 -2049.559856 -2062.600748 -1884.835606
123266  gdb_123267                    C(CCCO)CCCO      10.36576    0.337120    0.331180   2.6760   87.40 -0.2616  0.0800  0.3416  3197.5687  0.226953 -426.623250 -426.611217 -426.610273 -426.662064  41.446 -2235.387861 -2250.055256 -2264.282140 -2070.120188
123267  gdb_123268                    C(CCOCCO)CO       6.32457    0.414310    0.399830   1.8983   80.64 -0.2603  0.0761  0.3364  2685.1889  0.203510 -462.544461 -462.532948 -462.532004 -462.583121  39.345 -2049.613821 -2062.829788 -2075.870681 -1897.364450
123268  gdb_123269                    C(CO)COCCCO      10.02364    0.367730    0.359490   3.5267   80.95 -0.2506  0.0770  0.3276  2946.3588  0.202830 -462.539443 -462.527567 -462.526623 -462.578539  39.814 -2046.464981 -2059.453163 -2072.494055 -1894.489204
123269  gdb_123270              C1C2C3OC22CC1CC32       2.67055    1.710410    1.477430   2.9782   79.65 -0.2261 -0.0133  0.2129   974.7320  0.162506 -385.941115 -385.934122 -385.933178 -385.972306  28.921 -1945.045722 -1957.545073 -1968.213981 -1815.363457
123270  gdb_123271              C1C2C3OC22CC1OC32       2.79985    1.746480    1.493310   2.6534   72.54 -0.2320 -0.0234  0.2086   933.1130  0.138219 -421.860576 -421.853770 -421.852826 -421.891699  27.578 -1758.173541 -1769.012504 -1778.495420 -1641.563544
123271  gdb_123272              C1C2OC3C4NC13C4O2       2.79262    2.098480    1.594800   1.4227   69.88 -0.1951 -0.0043  0.1909   853.7399  0.127010 -437.840369 -437.833949 -437.833005 -437.870718  27.013 -1596.889296 -1607.081297 -1615.971217 -1486.170980
123272  gdb_123273              C1C2OC3C4OC13C4O2       2.96510    1.774550    1.540800   1.4572   64.98 -0.2330 -0.0274  0.2056   879.9123  0.114468 -457.789982 -457.783500 -457.782556 -457.820828  25.994 -1577.541938 -1586.806481 -1595.103405 -1473.873059
123273  gdb_123274               C#CC#Cc1ccn[nH]1       9.47484    0.681030    0.635360   1.3860   97.87 -0.2289 -0.0507  0.1782  1629.2782  0.090392 -378.442212 -378.434514 -378.433570 -378.474890  28.373 -1472.132349 -1478.857363 -1485.968295 -1383.135885
123274  gdb_123275                  C#CC#Cc1ccno1       9.72857    0.687460    0.642080   2.9493   94.56 -0.2437 -0.0703  0.1735  1600.8293  0.077013 -398.289301 -398.281769 -398.280825 -398.321924  27.368 -1388.450259 -1394.390886 -1400.908822 -1306.156846
123275  gdb_123276                  C#CC#Cc1cnno1      10.27535    0.683090    0.640510   4.0987   90.24 -0.2586 -0.0868  0.1718  1580.5616  0.064912 -414.328848 -414.321481 -414.320537 -414.361341  26.464 -1264.662186 -1269.817172 -1275.742112 -1188.664571
123276  gdb_123277               C#CC#Cc1c[nH]nc1       9.53099    0.666780    0.623180   2.4423   94.91 -0.2214 -0.0316  0.1898  1653.3791  0.090255 -378.442400 -378.434646 -378.433702 -378.475128  28.595 -1472.250321 -1478.940194 -1486.051126 -1383.285232
123277  gdb_123278               C#CC#Cc1c[nH]nn1       9.85242    0.678940    0.635170   4.4236   90.80 -0.2338 -0.0426  0.1912  1611.3537  0.078309 -394.474850 -394.467386 -394.466442 -394.507368  27.240 -1344.008816 -1349.991487 -1356.509423 -1261.289325
123278  gdb_123279                  C#CC#Cc1cnoc1       9.62969    0.663110    0.620390   2.1441   89.76 -0.2393 -0.0517  0.1876  1639.6953  0.076981 -398.289339 -398.281767 -398.280823 -398.322001  27.551 -1388.474104 -1394.389631 -1400.907567 -1306.205164
123279  gdb_123280                  C#CC#Cc1conn1       9.73794    0.675350    0.631550   3.3221   86.74 -0.2474 -0.0628  0.1846  1599.6474  0.064582 -414.328469 -414.321018 -414.320074 -414.361006  26.864 -1264.424360 -1269.526636 -1275.451576 -1188.454355
123280  gdb_123281                  C#CC#Cc1ncno1      10.16152    0.699250    0.654230   2.1607   88.09 -0.2653 -0.0860  0.1793  1558.6746  0.065494 -414.348190 -414.340828 -414.339883 -414.380748  26.143 -1276.799465 -1281.957589 -1287.881901 -1200.842638
123281  gdb_123282               C#CC#Cc1cc[nH]n1       9.41343    0.682850    0.636660   3.2370   94.91 -0.2247 -0.0352  0.1896  1630.1539  0.090216 -378.440048 -378.432336 -378.431392 -378.472727  28.515 -1470.774419 -1477.490648 -1484.601580 -1381.778583
123282  gdb_123283               C#CC#Cc1nc[nH]n1       9.80921    0.694450    0.648540   3.1250   89.57 -0.2369 -0.0461  0.1907  1588.0689  0.078609 -394.498186 -394.490643 -394.489699 -394.530814  27.260 -1358.652366 -1364.585464 -1371.103400 -1276.001901
123283  gdb_123284               C#CC#Cc1cn[nH]n1       9.92780    0.679550    0.636020   0.4920   90.11 -0.2387 -0.0497  0.1890  1608.6412  0.078958 -394.480294 -394.472836 -394.471892 -394.512826  27.019 -1347.424975 -1353.411411 -1359.929347 -1264.714269
123284  gdb_123285               C#CC#Cc1n[nH]nn1      10.28819    0.691540    0.647990   2.1007   85.45 -0.2537 -0.0624  0.1913  1567.5883  0.066664 -410.514906 -410.507623 -410.506679 -410.547334  25.973 -1220.540146 -1225.747215 -1231.672155 -1144.141552
123285  gdb_123286                  C#CC#Cc1ccon1       9.66620    0.679560    0.634920   2.9048   89.39 -0.2491 -0.0598  0.1893  1613.6496  0.076987 -398.286415 -398.278879 -398.277935 -398.319039  27.449 -1386.639268 -1392.577385 -1399.095321 -1304.346482
123286  gdb_123287                  C#CC#Cc1ncon1      10.09263    0.690540    0.646320   1.0270   84.40 -0.2596 -0.0714  0.1882  1572.7024  0.065460 -414.346822 -414.339452 -414.338507 -414.379382  26.226 -1275.941033 -1281.094136 -1287.018449 -1199.985461
123287  gdb_123288                  C#CC#Cc1cnon1       9.96300    0.676130    0.633160   3.6180   85.44 -0.2630 -0.0802  0.1828  1595.9549  0.065181 -414.309210 -414.301902 -414.300957 -414.341686  26.235 -1252.339164 -1257.531174 -1263.455486 -1176.330881
123288  gdb_123289                  C#CC#Cc1nnon1      10.19689    0.687860    0.644390   3.1357   81.71 -0.2734 -0.0951  0.1783  1556.6210  0.052575 -430.349414 -430.342149 -430.341205 -430.381871  25.704 -1128.963365 -1133.293177 -1138.625121 -1059.320533
123289  gdb_123290               C#Cc1cn[nH]c1C#C       1.97662    1.894050    0.967230   1.9178   83.90 -0.2276 -0.0380  0.1896  1122.0987  0.089312 -378.431452 -378.423639 -378.422695 -378.463793  29.480 -1465.380352 -1472.033203 -1479.144135 -1376.172418
123290  gdb_123291             C#Cc1c(cn[nH]1)C#N       1.97752    1.915700    0.973060   4.5482   77.50 -0.2581 -0.0587  0.1994  1094.7013  0.079289 -394.536198 -394.528820 -394.527876 -394.568344  27.078 -1382.505238 -1388.541875 -1395.059811 -1299.552314
123291  gdb_123292                  C#Cc1cnoc1C#C       2.01193    1.887260    0.973800   2.7403   80.49 -0.2428 -0.0627  0.1801  1103.1063  0.076050 -398.277849 -398.270232 -398.269288 -398.310113  28.362 -1381.264026 -1387.151315 -1393.669251 -1298.745337
123292  gdb_123293                C#Cc1c(cno1)C#N       2.00918    1.912590    0.979850   1.8394   74.22 -0.2743 -0.0848  0.1895  1075.7212  0.065846 -414.380092 -414.372863 -414.371919 -414.412186  26.135 -1296.818257 -1302.059840 -1307.984780 -1220.570266
123293  gdb_123294             C#Cc1c(nn[nH]1)C#C       2.03165    1.891520    0.979540   4.2358   80.01 -0.2407 -0.0513  0.1894  1096.1112  0.077114 -394.464189 -394.456586 -394.455642 -394.496400  28.358 -1337.318943 -1343.214390 -1349.732326 -1254.406806
123294  gdb_123295                C#Cc1c(onn1)C#C       2.05654    1.892980    0.985690   3.9221   77.06 -0.2543 -0.0788  0.1755  1077.6912  0.063517 -414.316754 -414.309222 -414.308278 -414.348956  27.754 -1257.073092 -1262.124539 -1268.049479 -1180.892872
123295  gdb_123296                C#Cc1c(nno1)C#N       2.05610    1.916410    0.991900   4.0004   70.74 -0.2888 -0.1015  0.1873  1050.7637  0.053107 -430.416369 -430.409176 -430.408232 -430.448425  25.715 -1170.978230 -1175.353222 -1180.685166 -1101.083767
123296  gdb_123297               C#Cc1cn[nH]c1C#N       1.99845    1.893170    0.972200   2.0510   77.67 -0.2532 -0.0620  0.1912  1096.1193  0.079063 -394.532569 -394.525141 -394.524197 -394.564749  27.265 -1380.228008 -1386.233269 -1392.751205 -1297.296419
123297  gdb_123298                  C#Cc1cnoc1C#N       2.03075    1.889530    0.978800   3.9319   73.98 -0.2717 -0.0883  0.1834  1077.6844  0.065633 -414.375706 -414.368435 -414.367490 -414.407823  26.312 -1294.066003 -1299.281230 -1305.205542 -1217.832444
123298  gdb_123299                C#Cc1c(onn1)C#N       2.06708    1.901480    0.990410   2.3661   70.73 -0.2829 -0.1056  0.1773  1052.7065  0.053010 -430.412576 -430.405373 -430.404429 -430.444636  25.779 -1168.598088 -1172.966806 -1178.298750 -1098.706136
123299  gdb_123300                 C#Cc1cnn2c1CC2       3.63727    1.336390    0.989650   3.1072   83.04 -0.2200  0.0091  0.2291  1138.4281  0.114142 -379.626258 -379.618831 -379.617887 -379.658448  27.988 -1587.280250 -1595.952425 -1604.249349 -1484.606600
123300  gdb_123301               C#Cc1c2n(nn1)CC2       3.75399    1.346420    1.003690   5.3849   79.19 -0.2343 -0.0041  0.2302  1112.3861  0.101934 -395.658132 -395.650909 -395.649965 -395.690022  27.059 -1458.677301 -1466.588307 -1474.292235 -1362.192772
123301  gdb_123302             C#Cc1cc(n[nH]1)C#C       6.74337    0.905920    0.798630   2.2696   86.49 -0.2346 -0.0299  0.2048  1328.8793  0.089144 -378.429579 -378.421753 -378.420809 -378.461868  29.516 -1464.205028 -1470.849721 -1477.960653 -1374.964463
123302  gdb_123303             C#Cc1cc(n[nH]1)C#N       6.76828    0.907160    0.799940   6.1987   79.49 -0.2602 -0.0492  0.2110  1298.8717  0.079019 -394.533651 -394.526244 -394.525300 -394.565735  27.209 -1380.906973 -1386.925412 -1393.443348 -1297.915143
123303  gdb_123304                C#Cc1cc(on1)C#C       7.01592    0.911320    0.806550   2.9855   82.42 -0.2560 -0.0576  0.1984  1305.6024  0.075886 -398.275037 -398.267391 -398.266447 -398.307263  28.412 -1379.499470 -1385.368562 -1391.886498 -1296.956937
123304  gdb_123305                C#Cc1cc(no1)C#N       7.05821    0.912090    0.807710   5.2161   75.85 -0.2776 -0.0799  0.1977  1276.3016  0.065564 -414.375656 -414.368381 -414.367437 -414.407695  26.292 -1294.034627 -1299.247344 -1305.172284 -1217.752123
123305  gdb_123306               C#Cc1c[nH]nc1C#C       2.00708    1.905750    0.977550   2.5085   81.84 -0.2291 -0.0155  0.2135  1112.8641  0.089196 -378.428884 -378.421086 -378.420142 -378.461179  29.559 -1463.768909 -1470.431172 -1477.542104 -1374.532109
123306  gdb_123307               C#Cc1c[nH]nc1C#N       2.02497    1.909120    0.982670   6.2583   75.83 -0.2518 -0.0396  0.2123  1087.1569  0.079057 -394.532549 -394.525162 -394.524218 -394.564650  27.268 -1380.215458 -1386.246447 -1392.764383 -1297.234295
123307  gdb_123308                  C#Cc1conc1C#C       2.00149    1.905460    0.976150   2.5955   76.87 -0.2522 -0.0450  0.2072  1099.3349  0.076009 -398.274594 -398.266970 -398.266026 -398.306861  28.448 -1379.221484 -1385.104381 -1391.622317 -1296.704678
123308  gdb_123309                  C#Cc1conc1C#N       2.01981    1.908380    0.981260   4.6923   71.21 -0.2719 -0.0705  0.2014  1073.9911  0.065643 -414.374581 -414.367316 -414.366372 -414.406679  26.359 -1293.360055 -1298.579047 -1304.503987 -1217.114574
123309  gdb_123310                C#Cc1nc(on1)C#C       6.69625    0.958810    0.838720   1.5532   76.86 -0.2718 -0.0717  0.2001  1250.4222  0.064271 -414.333089 -414.325631 -414.324687 -414.365212  27.185 -1267.323451 -1272.421335 -1278.346275 -1191.093658
123310  gdb_123311                C#Cc1nc(no1)C#N       6.73563    0.959470    0.839830   5.1463   70.47 -0.3019 -0.0947  0.2072  1222.3913  0.053859 -430.431220 -430.424119 -430.423175 -430.463155  25.143 -1180.297366 -1184.730089 -1190.062033 -1110.326975
123311  gdb_123312               C#Cc1cc2n(n1)CC2       6.60836    1.053380    0.919200   3.6399   84.61 -0.2219 -0.0012  0.2207  1218.2407  0.113997 -379.624352 -379.616942 -379.615998 -379.656397  27.994 -1586.084218 -1594.767060 -1603.063984 -1483.319579
123312  gdb_123313               C#Cc1nc2n(n1)CC2       6.81606    1.081620    0.944760   3.9199   79.63 -0.2367 -0.0146  0.2221  1178.4633  0.102254 -395.680343 -395.673056 -395.672112 -395.712450  26.910 -1472.614903 -1480.485749 -1488.189677 -1376.266544
123313  gdb_123314             C#Cc1[nH]c(nn1)C#C       6.10615    0.960490    0.829940   5.3920   84.32 -0.2432 -0.0496  0.1936  1272.0655  0.076931 -394.479119 -394.471448 -394.470504 -394.511360  28.474 -1346.687652 -1352.540429 -1359.058365 -1263.794341
123314  gdb_123315                C#Cc1nnc(o1)C#C       5.87597    0.999970    0.854540   3.3744   80.42 -0.2600 -0.0710  0.1890  1230.1082  0.064244 -414.344585 -414.337131 -414.336187 -414.376717  27.178 -1274.537295 -1279.637688 -1285.562628 -1198.313149
123315  gdb_123316             C#Cc1cc([nH]n1)C#N       6.72808    0.907670    0.799770   1.8518   79.56 -0.2567 -0.0541  0.2026  1299.2777  0.078914 -394.531079 -394.523646 -394.522702 -394.563190  27.294 -1379.293020 -1385.295143 -1391.813079 -1296.318132
123316  gdb_123317             C#Cc1c(c[nH]n1)C#N       2.00096    1.929730    0.982350   4.5021   75.83 -0.2568 -0.0350  0.2218  1086.8632  0.079149 -394.533839 -394.526469 -394.525525 -394.565944  27.175 -1381.024945 -1387.066601 -1393.584537 -1298.046292
123317  gdb_123318             C#Cc1c(n[nH]n1)C#C       1.98958    1.973200    0.990680   0.0597   77.75 -0.2440 -0.0318  0.2121  1086.1638  0.077708 -394.467602 -394.460044 -394.459100 -394.499772  28.142 -1339.460631 -1345.384316 -1351.902252 -1256.522767
123318  gdb_123319             C#Cc1c(n[nH]n1)C#N       2.01076    1.971670    0.995510   3.8279   71.82 -0.2718 -0.0560  0.2158  1060.8545  0.067439 -410.569192 -410.562020 -410.561075 -410.601185  25.945 -1254.605099 -1259.881822 -1265.806135 -1177.933539
123319  gdb_123320                C#Cc1cc(on1)C#N       6.98271    0.913050    0.807470   4.1019   75.34 -0.2845 -0.0829  0.2016  1277.1058  0.065517 -414.373356 -414.366072 -414.365127 -414.405410  26.325 -1292.591356 -1297.798426 -1303.722739 -1216.318265
123320  gdb_123321                C#Cc1nc(on1)C#N       6.67302    0.960320    0.839500   3.1634   70.29 -0.2965 -0.0994  0.1971  1223.3754  0.053736 -430.427929 -430.420805 -430.419860 -430.459881  25.244 -1178.232234 -1182.650525 -1187.981841 -1108.272510
123321  gdb_123322                C#Cc1c(con1)C#N       1.99375    1.929700    0.980600   1.1787   71.15 -0.2870 -0.0649  0.2221  1073.8931  0.065787 -414.376942 -414.369700 -414.368756 -414.409042  26.237 -1294.841604 -1300.075029 -1305.999969 -1218.597378
123322  gdb_123323                C#Cc1c(non1)C#C       1.98186    1.976210    0.989520   3.8022   72.99 -0.2762 -0.0732  0.2030  1073.1414  0.063907 -414.295432 -414.287980 -414.287036 -414.327613  27.390 -1243.693345 -1248.794993 -1254.719933 -1167.499947
123323  gdb_123324                C#Cc1c(non1)C#N       2.00240    1.974970    0.994300   2.7807   67.46 -0.3020 -0.0977  0.2043  1048.2768  0.053449 -430.393183 -430.386075 -430.385131 -430.425198  25.378 -1156.428806 -1160.857137 -1166.189081 -1086.508616
123324  gdb_123325               C#CC1CC2=CC=NN12       4.11406    1.278930    1.057740   2.8043   78.63 -0.2394  0.0126  0.2520  1100.5515  0.114036 -379.615012 -379.607701 -379.606757 -379.647266  27.637 -1580.223284 -1588.968250 -1597.265174 -1477.589795
123325  gdb_123326               C#CC1CC2=CN=NN12       4.14648    1.279600    1.064890   5.0472   74.87 -0.2560 -0.0011  0.2548  1077.9503  0.101866 -395.648702 -395.641539 -395.640594 -395.680722  26.760 -1452.759891 -1460.708548 -1468.411848 -1356.356938
123326  gdb_123327               C#CC1CC2=NC=NN12       4.29778    1.272940    1.062250   3.4694   73.76 -0.2604  0.0020  0.2624  1077.9642  0.102460 -395.673088 -395.665923 -395.664979 -395.705301  26.517 -1468.062326 -1476.009727 -1483.713655 -1371.780482
123327  gdb_123328               C#CC1CN2N=CC=C12       4.26566    1.222220    1.038670   2.4661   78.40 -0.2425  0.0213  0.2638  1118.5952  0.114156 -379.614828 -379.607480 -379.606536 -379.647113  27.620 -1580.107823 -1588.829570 -1597.126494 -1477.493786
123328  gdb_123329               C#CC1CN2N=CN=C12       4.32630    1.247680    1.058470   3.3005   73.61 -0.2621  0.0092  0.2713  1086.2723  0.102604 -395.672272 -395.665069 -395.664124 -395.704508  26.479 -1467.550278 -1475.473834 -1483.177135 -1371.282868
123329  gdb_123330               C#CC1CN2N=NC=C12       4.35310    1.217550    1.038960   4.7997   74.39 -0.2588  0.0010  0.2598  1098.9536  0.102036 -395.648290 -395.641115 -395.640171 -395.680310  26.719 -1452.501357 -1460.442484 -1468.146412 -1356.098405
123330  gdb_123331                   C#CCc1cncnn1       4.61506    1.097200    0.894940   2.3639   74.46 -0.2403 -0.0760  0.1643  1210.3135  0.101081 -395.702013 -395.694334 -395.693390 -395.735722  27.794 -1486.213023 -1493.837885 -1501.541813 -1390.869933
123331  gdb_123332                   C#CCc1cnncn1       4.65359    1.088120    0.886650   3.0072   74.45 -0.2394 -0.0749  0.1646  1216.5686  0.101083 -395.703096 -395.695432 -395.694488 -395.736535  27.763 -1486.892616 -1494.526890 -1502.230818 -1391.380098
123332  gdb_123333                   C#CCc1cnnnn1       4.75939    1.091050    0.892390   4.8166   70.62 -0.2584 -0.0942  0.1643  1192.9722  0.087354 -411.696340 -411.688532 -411.687588 -411.730187  27.708 -1334.048993 -1340.703726 -1347.814658 -1245.169874
123333  gdb_123334                   C#CCc1nccnn1       4.18218    1.104910    0.985620   2.3489   74.86 -0.2413 -0.0771  0.1641  1175.7025  0.101033 -395.701588 -395.693918 -395.692973 -395.735013  27.798 -1485.946332 -1493.576842 -1501.280142 -1390.425030
123334  gdb_123335                   C#CCc1ncnnn1       4.24887    1.103000    1.005410   2.7256   70.39 -0.2588 -0.0978  0.1610  1147.0874  0.088414 -411.726001 -411.718271 -411.717327 -411.760008  27.237 -1352.661538 -1359.365217 -1366.476149 -1263.882820
123335  gdb_123336                C#CCCc1ccn[nH]1       6.67351    0.718590    0.683480   1.9264   81.16 -0.2370  0.0175  0.2545  1598.2678  0.137013 -380.861519 -380.852939 -380.851995 -380.896056  31.206 -1734.566025 -1744.291787 -1753.774703 -1619.994177
123336  gdb_123337                   C#CCCc1ccno1       6.85124    0.738420    0.694440   2.7550   77.89 -0.2562 -0.0147  0.2415  1557.2054  0.123771 -400.714669 -400.706285 -400.705341 -400.748933  30.198 -1654.687267 -1663.647468 -1672.537388 -1546.681673
123337  gdb_123338                C#CCCc1cnn[nH]1       6.95113    0.715480    0.681600   4.2114   77.16 -0.2550 -0.0049  0.2501  1577.8157  0.124897 -396.897147 -396.888741 -396.887797 -396.931470  30.164 -1608.318745 -1617.264513 -1626.154433 -1499.989983
123338  gdb_123339                   C#CCCc1cnno1       7.17874    0.731440    0.690310   3.5364   74.31 -0.2708 -0.0417  0.2291  1540.7781  0.111212 -416.756019 -416.747653 -416.746709 -416.790245  29.752 -1532.030593 -1540.112909 -1548.409833 -1430.378528
123339  gdb_123340                C#CCCc1c[nH]nc1       6.73189    0.703120    0.668530   2.1873   80.65 -0.2381  0.0198  0.2579  1622.6101  0.136971 -380.859594 -380.851013 -380.850069 -380.894090  31.261 -1733.358071 -1743.083205 -1752.566121 -1618.760494
123340  gdb_123341                C#CCCc1c[nH]nn1       6.97172    0.725310    0.684010   4.2108   77.11 -0.2525 -0.0040  0.2485  1571.6957  0.124796 -396.898652 -396.890245 -396.889300 -396.933011  30.281 -1609.263146 -1618.208287 -1627.097579 -1500.956975
123341  gdb_123342                   C#CCCc1cnoc1       6.81295    0.700300    0.664750   2.5761   76.61 -0.2581 -0.0148  0.2434  1608.7907  0.123793 -400.709297 -400.700901 -400.699957 -400.743670  30.183 -1651.316289 -1660.268960 -1669.158880 -1543.379093
123342  gdb_123343                   C#CCCc1conn1       6.96933    0.720110    0.679920   3.2262   73.40 -0.2667 -0.0429  0.2237  1560.9151  0.111241 -416.753584 -416.745255 -416.744311 -416.787765  29.721 -1530.502609 -1538.608142 -1546.905066 -1428.822305
123343  gdb_123344                C#CCCc1[nH]ncn1       7.21339    0.735140    0.684030   2.4975   76.40 -0.2601  0.0063  0.2664  1563.1765  0.125613 -396.926295 -396.917919 -396.916975 -396.960774  29.916 -1626.609377 -1635.573971 -1644.463891 -1518.378507
123344  gdb_123345                   C#CCCc1ncno1       7.06850    0.749270    0.707620   1.3974   73.09 -0.2748 -0.0302  0.2446  1517.5032  0.112326 -416.779190 -416.770940 -416.769996 -416.813710  29.006 -1546.570604 -1554.725711 -1563.022635 -1445.103026
123345  gdb_123346                C#CCCc1cc[nH]n1       6.63982    0.722970    0.687030   2.7602   80.97 -0.2434  0.0198  0.2632  1594.3102  0.136841 -380.862511 -380.853915 -380.852971 -380.897189  31.364 -1735.188514 -1744.904236 -1754.387152 -1620.705145
123346  gdb_123347                C#CCCc1nc[nH]n1       6.98334    0.741030    0.696110   3.1916   76.55 -0.2546  0.0061  0.2607  1550.9045  0.125455 -396.926310 -396.917947 -396.917003 -396.960568  30.052 -1626.618790 -1635.591541 -1644.481461 -1518.249240
123347  gdb_123348                C#CCCc1cn[nH]n1       6.97033    0.720910    0.685050   0.3238   76.60 -0.2585 -0.0085  0.2500  1573.2299  0.125455 -396.904074 -396.895650 -396.894706 -396.939002  30.000 -1612.665500 -1621.599973 -1630.489893 -1504.716381
123348  gdb_123349                C#CCCc1n[nH]nn1       7.17932    0.737690    0.697820   2.1634   72.74 -0.2661 -0.0302  0.2359  1530.0803  0.113269 -412.944316 -412.936076 -412.935132 -412.978750  29.022 -1489.313545 -1497.474300 -1505.771224 -1387.431812
123349  gdb_123350                   C#CCCc1ccon1       6.82398    0.719560    0.681450   2.7407   76.89 -0.2643 -0.0127  0.2516  1580.7886  0.123696 -400.712715 -400.704321 -400.703377 -400.747096  30.276 -1653.461115 -1662.415041 -1671.304961 -1545.528939
123350  gdb_123351                   C#CCCc1ncon1       7.11140    0.737870    0.694530   1.1946   72.53 -0.2675 -0.0293  0.2382  1534.3506  0.112312 -416.778230 -416.770035 -416.769091 -416.812288  29.064 -1545.968195 -1554.157815 -1562.454739 -1444.210708
123351  gdb_123352                   C#CCCc1cnon1       6.95871    0.716180    0.681140   3.2196   72.96 -0.2756 -0.0480  0.2276  1562.5010  0.111650 -416.736361 -416.728091 -416.727147 -416.770731  29.311 -1519.695021 -1527.837578 -1536.134502 -1418.133317
123352  gdb_123353                   C#CCCc1nnon1       7.14441    0.734910    0.694570   2.2691   69.40 -0.2773 -0.0747  0.2025  1517.8543  0.099261 -432.781141 -432.772963 -432.772018 -432.815302  28.684 -1399.190703 -1406.501810 -1414.205111 -1303.875223
123353  gdb_123354                   C#CCCn1cccn1       6.68922    0.765750    0.721000   1.9393   81.47 -0.2424  0.0166  0.2590  1530.8869  0.136833 -380.857730 -380.849297 -380.848353 -380.892031  30.693 -1732.188394 -1742.006400 -1751.489316 -1617.468453
123354  gdb_123355                   C#CCCn1ccnn1       6.86570    0.760860    0.723950   4.1307   77.08 -0.2601 -0.0059  0.2543  1508.7341  0.124635 -396.893537 -396.885174 -396.884229 -396.928281  29.771 -1606.053437 -1615.026188 -1623.915481 -1497.988857
123355  gdb_123356                   C#CCCn1cncn1       7.02955    0.761850    0.719020   2.6110   76.56 -0.2646  0.0023  0.2669  1509.4325  0.125608 -396.919425 -396.911196 -396.910252 -396.953450  29.364 -1622.298390 -1631.355228 -1640.245148 -1513.782631
123356  gdb_123357                   C#CCCn1cnnc1       6.92189    0.741340    0.706930   5.5494   75.85 -0.2526  0.0083  0.2609  1531.1299  0.124929 -396.906286 -396.897950 -396.897006 -396.940540  29.737 -1614.053549 -1623.043243 -1631.933163 -1505.681490
123357  gdb_123358                   C#CCCn1cnnn1       7.15069    0.758300    0.720330   5.3559   72.62 -0.2845 -0.0212  0.2632  1490.3843  0.112745 -412.934368 -412.926165 -412.925221 -412.968662  28.759 -1483.071086 -1491.255058 -1499.551982 -1381.101501
123358  gdb_123359                   C#CCCn1nccn1       6.75079    0.776860    0.738390   0.1701   77.68 -0.2594 -0.0079  0.2515  1490.8106  0.125378 -396.901199 -396.892931 -396.891986 -396.935563  29.433 -1610.861411 -1619.893776 -1628.783068 -1502.558378
123359  gdb_123360                   C#CCCn1ncnn1       7.15136    0.771910    0.732140   2.4879   73.33 -0.2794 -0.0298  0.2496  1475.0734  0.113274 -412.940031 -412.931902 -412.930958 -412.974206  28.477 -1486.624669 -1494.855077 -1503.152001 -1384.580411
123360  gdb_123361                   C#CCCn1nnnn1       7.28497    0.768180    0.734990   4.5508   69.41 -0.2893 -0.0513  0.2381  1454.9031  0.100449 -428.960524 -428.952445 -428.951500 -428.994831  27.845 -1350.880040 -1358.252643 -1365.955944 -1255.295986
123361  gdb_123362            C#CCN=c1[nH]cn[nH]1       3.68040    1.188570    0.958370   1.6684   73.75 -0.1998  0.0185  0.2183  1177.9553  0.113220 -412.954090 -412.945802 -412.944857 -412.987302  30.490 -1495.446818 -1503.577452 -1511.873749 -1392.798269
123362  gdb_123363               C#CCN=c1[nH]cno1       4.20240    1.008320    0.917150   3.7751   70.98 -0.2290 -0.0052  0.2238  1246.1160  0.100123 -432.808543 -432.800308 -432.799364 -432.842579  29.528 -1416.385704 -1423.661044 -1431.364972 -1320.991786
123363  gdb_123364            C#CCN=c1[nH]nn[nH]1       3.73625    1.202340    0.956790   1.1846   70.20 -0.2215 -0.0201  0.2014  1154.5457  0.100700 -428.972089 -428.963865 -428.962921 -429.005341  29.686 -1358.137181 -1365.418796 -1373.122724 -1261.891106
123364  gdb_123365                  C#CCN=c1ocno1       4.26245    1.022590    0.929170   1.7999   66.59 -0.2566 -0.0226  0.2340  1218.2517  0.087737 -452.677377 -452.669468 -452.668524 -452.711316  27.944 -1346.348797 -1352.940152 -1360.051084 -1257.631575
123365  gdb_123366                  C#CCN=c1onno1       4.22682    1.045760    0.938120   1.2788   63.26 -0.2721 -0.0748  0.1973  1186.1991  0.074697 -468.681638 -468.673741 -468.672797 -468.715696  27.488 -1200.418442 -1206.128146 -1212.646082 -1118.153267
123366  gdb_123367                C#CCNc1ccn[nH]1       3.57680    1.048700    0.924060   2.7838   75.68 -0.2179  0.0212  0.2391  1262.2933  0.125739 -396.897800 -396.889417 -396.888473 -396.932314  30.634 -1608.728508 -1617.688709 -1626.578629 -1500.519601
123367  gdb_123368                   C#CCNc1ccno1       3.85070    0.990860    0.949740   3.6844   74.02 -0.2149  0.0084  0.2233  1258.7020  0.112530 -416.756486 -416.748276 -416.747332 -416.790662  29.895 -1532.323640 -1540.503847 -1548.800771 -1430.640199
123368  gdb_123369                C#CCNc1cnn[nH]1       3.92161    1.024280    0.896690   5.3530   72.39 -0.2213  0.0094  0.2307  1258.1647  0.113410 -412.934233 -412.926003 -412.925059 -412.968062  29.964 -1482.986372 -1491.153402 -1499.450326 -1380.724995
123369  gdb_123370                   C#CCNc1cnno1       4.14994    0.947060    0.909770   4.9022   71.47 -0.2290 -0.0184  0.2106  1272.5982  0.099435 -432.799889 -432.791467 -432.790522 -432.834257  30.045 -1410.955242 -1418.113237 -1425.816537 -1315.769656
123370  gdb_123371                C#CCNc1c[nH]nc1       3.61772    1.035780    0.919620   2.5159   75.90 -0.1953  0.0254  0.2207  1267.3192  0.125610 -396.893846 -396.885453 -396.884509 -396.928012  31.018 -1606.247337 -1615.201263 -1624.091183 -1497.820057
123371  gdb_123372                C#CCNc1c[nH]nn1       3.66920    1.047880    0.943530   3.8786   72.10 -0.2099  0.0038  0.2137  1232.7160  0.113492 -412.937505 -412.929297 -412.928353 -412.971404  29.959 -1485.039582 -1493.220416 -1501.517340 -1382.822131
123372  gdb_123373                   C#CCNc1cnoc1       3.72940    1.037660    0.901700   3.7935   71.88 -0.2182 -0.0050  0.2132  1256.5212  0.112533 -416.745126 -416.736999 -416.736055 -416.778779  29.790 -1525.195137 -1533.427428 -1541.724352 -1423.183509
123373  gdb_123374                   C#CCNc1conn1       3.72262    1.056030    0.932240   4.1551   68.49 -0.2279 -0.0337  0.1942  1217.8388  0.100105 -432.791291 -432.783218 -432.782274 -432.825036  29.152 -1405.559919 -1412.936915 -1420.640843 -1309.983396
123374  gdb_123375                C#CCNc1[nH]ncn1       7.46949    0.779110    0.711630   3.7819   73.76 -0.2215  0.0175  0.2390  1488.6369  0.113939 -412.966952 -412.958594 -412.957649 -413.000897  29.887 -1503.517839 -1511.604548 -1519.900844 -1401.329253
123375  gdb_123376                   C#CCNc1ncno1       4.12213    0.985590    0.940000   2.9904   69.20 -0.2419 -0.0010  0.2408  1243.7125  0.101312 -432.826986 -432.818976 -432.818032 -432.861012  28.594 -1427.958853 -1435.375382 -1443.079310 -1332.558660
123376  gdb_123377                C#CCNc1cc[nH]n1       3.55168    1.020220    0.961890   1.5372   75.96 -0.1992  0.0297  0.2289  1258.2268  0.125611 -396.902490 -396.894099 -396.893155 -396.936676  31.012 -1611.671525 -1620.626706 -1629.516626 -1503.256795
123377  gdb_123378                C#CCNc1nc[nH]n1       3.90334    1.004650    0.949460   1.8513   71.99 -0.2123  0.0161  0.2284  1248.7087  0.114371 -412.969908 -412.961765 -412.960820 -413.003650  29.680 -1505.372756 -1513.594379 -1521.890675 -1403.056786
123378  gdb_123379                C#CCNc1cn[nH]n1       3.63775    1.040380    0.955880   1.1732   71.82 -0.2151  0.0032  0.2183  1231.1679  0.114181 -412.943474 -412.935269 -412.934324 -412.977497  29.726 -1488.785183 -1496.967900 -1505.264197 -1386.645543
123379  gdb_123380                C#CCNc1n[nH]nn1       4.02453    0.986230    0.949150   2.1037   68.70 -0.2329 -0.0213  0.2116  1236.2162  0.102234 -428.987130 -428.979142 -428.978198 -429.020949  28.603 -1367.575544 -1375.005251 -1382.709179 -1271.685267
123380  gdb_123381                   C#CCNc1ccon1       3.61515    1.013510    0.952720   2.9799   72.14 -0.2280 -0.0004  0.2275  1246.5802  0.112646 -416.753991 -416.745847 -416.744903 -416.788074  29.734 -1530.758005 -1538.979628 -1547.276552 -1429.016206
123381  gdb_123382                   C#CCNc1ncon1       4.08757    0.979040    0.924690   1.5446   68.36 -0.2392 -0.0148  0.2244  1253.0913  0.101295 -432.823229 -432.815253 -432.814309 -432.856995  28.604 -1425.601302 -1433.039166 -1440.743094 -1330.037956
123382  gdb_123383                   C#CCNc1cnon1       3.61659    1.042640    0.956140   4.4092   68.38 -0.2448 -0.0353  0.2095  1215.0063  0.100534 -432.777129 -432.769101 -432.768157 -432.811110  28.831 -1396.673137 -1404.078370 -1411.782298 -1301.244706
123383  gdb_123384                C#CCOc1ccn[nH]1       7.45624    0.793670    0.720580   2.9454   74.45 -0.2175  0.0104  0.2279  1475.5648  0.112483 -416.768470 -416.760092 -416.759147 -416.802721  29.997 -1539.843708 -1547.918493 -1556.214790 -1438.207330
123384  gdb_123385                   C#CCOc1ccno1       7.57614    0.812400    0.737100   2.1413   71.59 -0.2344  0.0027  0.2371  1435.5655  0.099573 -436.628232 -436.620144 -436.619200 -436.662089  28.762 -1464.114039 -1471.482250 -1479.186178 -1368.967987
123385  gdb_123386                   C#CCOc1cnno1       7.96292    0.795860    0.726830   3.6563   69.09 -0.2482 -0.0297  0.2185  1429.4479  0.086157 -452.669935 -452.661435 -452.660491 -452.704377  29.109 -1341.678875 -1347.899372 -1355.010304 -1253.277290
123386  gdb_123387                C#CCOc1c[nH]nc1       7.50814    0.772710    0.703690   1.0386   74.08 -0.2154  0.0174  0.2327  1500.9732  0.112782 -416.767163 -416.758936 -416.757992 -416.800903  29.822 -1539.023553 -1547.193093 -1555.490017 -1437.066519
123387  gdb_123388                C#CCOc1c[nH]nn1       7.74274    0.797550    0.726320   2.8539   70.83 -0.2310 -0.0067  0.2243  1448.2232  0.100752 -432.811423 -432.803382 -432.802438 -432.845074  28.755 -1418.192930 -1425.590006 -1433.293934 -1322.557421
123388  gdb_123389                   C#CCOc1cnoc1       7.60315    0.767900    0.700530   3.4827   70.21 -0.2406 -0.0137  0.2269  1488.1010  0.099612 -436.616662 -436.608666 -436.607722 -436.650155  28.688 -1456.853760 -1464.279701 -1471.983629 -1361.479294
123389  gdb_123390                   C#CCOc1conn1       7.77211    0.792190    0.722140   2.6534   67.31 -0.2489 -0.0460  0.2029  1436.7059  0.087160 -452.662745 -452.654754 -452.653810 -452.696608  28.056 -1337.167086 -1343.706985 -1350.817917 -1248.402173
123390  gdb_123391                   C#CCOc1ncno1       7.83289    0.827660    0.752090   2.2470   66.67 -0.2690 -0.0112  0.2578  1394.7692  0.088361 -452.694007 -452.686163 -452.685219 -452.727570  27.405 -1356.784272 -1363.416415 -1370.527347 -1267.831106
123391  gdb_123392                C#CCOc1cc[nH]n1       7.45189    0.800630    0.726200   2.2762   74.34 -0.2224  0.0250  0.2474  1469.2948  0.112693 -416.778817 -416.770564 -416.769620 -416.812440  30.021 -1546.336543 -1554.489768 -1562.786692 -1444.306090
123392  gdb_123393                C#CCOc1nc[nH]n1       7.68932    0.816410    0.741440   3.2876   69.84 -0.2414  0.0077  0.2491  1426.9513  0.101495 -432.841723 -432.833755 -432.832811 -432.875130  28.490 -1437.206453 -1444.649337 -1452.353265 -1341.417832
123393  gdb_123394                C#CCOc1cn[nH]n1       7.80657    0.794830    0.724630   1.2513   70.15 -0.2393 -0.0038  0.2355  1450.0799  0.101272 -432.817975 -432.809914 -432.808970 -432.851540  28.681 -1422.304369 -1429.688895 -1437.392823 -1326.614894
123394  gdb_123395                C#CCOc1n[nH]nn1       7.96141    0.814040    0.741930   0.6027   66.39 -0.2629 -0.0321  0.2308  1406.1816  0.089354 -448.857608 -448.849787 -448.848842 -448.891083  27.389 -1298.570262 -1305.216210 -1312.326514 -1209.201685
123395  gdb_123396                   C#CCOc1ccon1       7.58061    0.797500    0.724830   1.5975   70.61 -0.2577 -0.0062  0.2516  1453.4875  0.099847 -436.629213 -436.621268 -436.620324 -436.662617  28.635 -1464.729625 -1472.187570 -1479.891498 -1369.299312
123396  gdb_123397                   C#CCOc1ncon1       7.84050    0.811780    0.739000   0.3082   66.14 -0.2732 -0.0248  0.2483  1413.1130  0.088518 -452.693502 -452.685751 -452.684807 -452.726800  27.313 -1356.467380 -1363.157881 -1370.268813 -1267.347924
123397  gdb_123398                   C#CCOc1cnon1       7.82420    0.790200    0.720930   3.1454   66.85 -0.2751 -0.0432  0.2319  1439.5755  0.087677 -452.650817 -452.642981 -452.642037 -452.684214  27.735 -1329.682158 -1336.319321 -1343.430253 -1240.624826
123398  gdb_123399                   C#CCOc1nnon1       7.97069    0.805260    0.734730   3.3040   63.18 -0.2901 -0.0728  0.2173  1401.0671  0.075365 -468.693514 -468.685773 -468.684829 -468.726881  26.957 -1207.870739 -1213.678335 -1220.196271 -1125.171955
123399  gdb_123400               c1cn[nH]c1CC2CC2       4.74471    0.884870    0.829500   2.6660   81.36 -0.2305  0.0263  0.2568  1424.9696  0.161905 -382.080827 -382.072642 -382.071698 -382.115236  30.614 -1871.841149 -1883.591883 -1894.260791 -1743.818018
123400  gdb_123401                  c1cnoc1CC2CC2       4.78529    0.947750    0.850620   3.0040   78.39 -0.2506 -0.0068  0.2438  1364.5962  0.148735 -401.934411 -401.926431 -401.925487 -401.968409  29.582 -1792.234730 -1803.225550 -1813.301462 -1670.691257
123401  gdb_123402             c1c([nH]nn1)CC2CC2       4.82774    0.878710    0.840000   4.8993   77.41 -0.2491  0.0031  0.2522  1399.4221  0.149867 -398.117033 -398.109017 -398.108073 -398.151186  29.566 -1745.956569 -1756.924171 -1767.000083 -1624.150169
123402  gdb_123403                c1c(onn1)CC2CC2       4.99057    0.936320    0.842450   4.0986   74.86 -0.2675 -0.0341  0.2335  1350.5874  0.136226 -417.976279 -417.968329 -417.967385 -418.010185  29.111 -1669.903105 -1680.023571 -1689.506487 -1554.679275
123403  gdb_123404             c1c(cn[nH]1)CC2CC2       4.75913    0.868550    0.810460   2.1349   80.95 -0.2319  0.0258  0.2578  1444.7466  0.161882 -382.078285 -382.070091 -382.069147 -382.112770  30.654 -1870.246021 -1881.991107 -1892.660015 -1742.270581
123404  gdb_123405             c1c(nn[nH]1)CC2CC2       4.79858    0.919450    0.843340   4.0191   77.63 -0.2484  0.0023  0.2507  1378.4828  0.149732 -398.117502 -398.109507 -398.108563 -398.151447  29.678 -1746.250870 -1757.231650 -1767.307562 -1624.313949
123405  gdb_123406                c1c(con1)CC2CC2       4.75025    0.857980    0.819370   3.2586   77.00 -0.2536 -0.0083  0.2453  1427.2735  0.148804 -401.928641 -401.920657 -401.919713 -401.962743  29.547 -1788.614003 -1799.602313 -1809.678225 -1667.135791
123406  gdb_123407                c1c(nno1)CC2CC2       4.88591    0.914250    0.828000   3.5931   74.12 -0.2664 -0.0361  0.2303  1372.5992  0.136163 -417.973248 -417.965310 -417.964366 -418.007171  29.132 -1668.001126 -1678.129121 -1687.612037 -1552.787963
123407  gdb_123408             c1nc([nH]n1)CC2CC2       5.13796    0.945880    0.828480   3.4682   76.65 -0.2527  0.0152  0.2679  1369.2993  0.150686 -398.146645 -398.138752 -398.137808 -398.180308  29.252 -1764.538365 -1775.583151 -1785.659063 -1642.424486
123408  gdb_123409                c1nc(on1)CC2CC2       4.80492    0.962820    0.881610   2.0345   73.60 -0.2822 -0.0213  0.2609  1320.3681  0.137325 -417.999916 -417.992080 -417.991136 -418.034070  28.401 -1684.735536 -1694.927537 -1704.410453 -1569.667328
123409  gdb_123410               c1c[nH]nc1CC2CC2       4.63923    0.897750    0.853100   2.0406   81.25 -0.2391  0.0277  0.2668  1406.7927  0.161755 -382.081338 -382.073159 -382.072215 -382.115569  30.760 -1872.161806 -1883.916305 -1894.585213 -1744.026979
123410  gdb_123411             c1[nH]nc(n1)CC2CC2       4.76864    0.911500    0.876030   2.3851   76.94 -0.2556  0.0126  0.2682  1366.7672  0.150444 -398.145433 -398.137482 -398.136538 -398.179312  29.422 -1763.777824 -1774.786215 -1784.862127 -1641.799487
123411  gdb_123412             c1c(n[nH]n1)CC2CC2       4.80166    0.901010    0.847260   0.4632   77.00 -0.2570 -0.0001  0.2568  1385.1562  0.150435 -398.123296 -398.115318 -398.114374 -398.157380  29.399 -1749.886658 -1760.878105 -1770.954017 -1628.036960
123412  gdb_123413               C1CC1Cc2n[nH]nn2       4.88401    0.914810    0.872670   1.9977   73.23 -0.2817 -0.0238  0.2579  1345.5980  0.138216 -414.164255 -414.156424 -414.155479 -414.198339  28.421 -1626.984627 -1637.179139 -1646.661427 -1511.512304
123413  gdb_123414                  c1conc1CC2CC2       4.68912    0.891410    0.857110   2.8440   77.33 -0.2606 -0.0055  0.2551  1388.5268  0.148714 -401.932559 -401.924602 -401.923657 -401.966437  29.638 -1791.072583 -1802.077836 -1812.153121 -1669.453809
123414  gdb_123415                c1nc(no1)CC2CC2       4.83987    0.905200    0.875830   1.1959   73.09 -0.2869 -0.0222  0.2647  1351.2174  0.137291 -417.998379 -417.990597 -417.989653 -418.032041  28.449 -1683.771054 -1693.996941 -1703.479857 -1568.394112
123415  gdb_123416                c1c(non1)CC2CC2       4.77918    0.886840    0.854560   3.8063   73.46 -0.2932 -0.0407  0.2525  1372.0112  0.136680 -417.956822 -417.948983 -417.948039 -417.990729  28.688 -1657.693663 -1667.883781 -1677.366698 -1542.470460
123416  gdb_123417                  C1CC1Cc2nnon2       4.86619    0.906330    0.875210   2.9336   70.00 -0.2997 -0.0678  0.2319  1332.8349  0.124282 -434.002014 -433.994251 -433.993307 -434.035802  28.063 -1537.447878 -1546.796507 -1555.686427 -1428.527376
123417  gdb_123418                c1cnn(c1)CC2CC2       4.63893    0.976530    0.894320   2.1552   81.69 -0.2361  0.0260  0.2621  1341.8655  0.161855 -382.077215 -382.069211 -382.068266 -382.111011  30.068 -1869.574587 -1881.438899 -1892.107180 -1741.166793
123418  gdb_123419                c1cn(nn1)CC2CC2       4.69230    0.968650    0.908440   4.4880   77.44 -0.2542  0.0043  0.2585  1316.6528  0.149801 -398.114125 -398.106245 -398.105301 -398.147925  29.103 -1744.131773 -1755.184716 -1765.260628 -1622.103862
123419  gdb_123420                c1ncn(n1)CC2CC2       4.88308    0.970690    0.882690   3.2631   76.99 -0.2585  0.0112  0.2698  1325.7867  0.150552 -398.139465 -398.131627 -398.130683 -398.173200  28.787 -1760.032851 -1771.112150 -1781.188062 -1637.964152
123420  gdb_123421                  c1nncn1CC2CC2       4.97684    0.927040    0.841460   6.2668   76.45 -0.2460  0.0196  0.2656  1367.8438  0.149891 -398.127136 -398.119178 -398.118234 -398.161372  29.160 -1752.296292 -1763.300290 -1773.376202 -1630.541976
123421  gdb_123422                  c1nnnn1CC2CC2       4.86274    0.969110    0.896830   5.8784   73.13 -0.2789 -0.0114  0.2675  1300.5054  0.137801 -414.155533 -414.147759 -414.146815 -414.189339  28.150 -1621.511494 -1631.741773 -1641.224689 -1505.864723
123422  gdb_123423                c1cnn(n1)CC2CC2       4.69560    0.986230    0.918860   0.7309   77.88 -0.2551  0.0017  0.2568  1306.9033  0.150406 -398.121552 -398.113712 -398.112768 -398.155404  28.812 -1748.792282 -1759.870326 -1769.946238 -1626.797002
123423  gdb_123424                c1nnn(n1)CC2CC2       4.94803    0.983900    0.901320   3.1496   73.73 -0.2863 -0.0209  0.2654  1293.3908  0.138277 -414.161067 -414.153339 -414.152395 -414.194900  27.897 -1624.984129 -1635.243273 -1644.726189 -1509.354300
123424  gdb_123425                  C1CC1Cn2nnnn2       4.95164    0.979250    0.915760   5.1679   69.86 -0.3112 -0.0416  0.2696  1269.7536  0.125511 -430.182619 -430.174964 -430.174020 -430.216432  27.248 -1489.904031 -1499.319804 -1508.209724 -1380.639027
123425  gdb_123426              C(C1CN1)C1=CC=NN1       5.03806    0.969720    0.842530   3.5275   77.87 -0.2332  0.0239  0.2571  1344.6614  0.151252 -398.121925 -398.114142 -398.113198 -398.154959  29.300 -1749.026343 -1760.140155 -1770.216067 -1626.517761
123426  gdb_123427              C(C1CN1)C1=CC=NO1       4.83829    0.908250    0.872250   3.7389   74.71 -0.2515 -0.0121  0.2393  1348.3087  0.137495 -417.973211 -417.965391 -417.964447 -418.007068  28.594 -1667.977908 -1678.179949 -1687.662865 -1552.723330
123427  gdb_123428              C(C1CN1)C1=CN=NN1       5.20255    0.962680    0.841550   5.3757   73.83 -0.2517  0.0019  0.2536  1324.1658  0.139097 -414.157825 -414.150178 -414.149234 -414.190842  28.296 -1622.949745 -1633.259717 -1642.742633 -1506.807869
123428  gdb_123429              C(C1CN1)C1=CN=NO1       5.36144    0.920880    0.818220   4.1197   70.68 -0.2640 -0.0380  0.2261  1342.6392  0.124958 -434.015426 -434.007662 -434.006717 -434.048906  28.164 -1545.864029 -1555.212031 -1564.101323 -1436.750254
123429  gdb_123430              C(C1CN1)C1=CNN=C1       5.17107    0.903400    0.794900   3.6960   77.55 -0.2359  0.0219  0.2578  1405.9174  0.150874 -398.118167 -398.110218 -398.109274 -398.151934  29.568 -1746.668164 -1757.677809 -1767.753721 -1624.619546
123430  gdb_123431              C(C1CN1)C1=CNN=N1       3.72689    1.111640    1.078060   3.8378   73.15 -0.2385 -0.0106  0.2279  1166.0213  0.138862 -414.157855 -414.150157 -414.149213 -414.191130  28.495 -1622.968570 -1633.246540 -1642.729456 -1506.988591
123431  gdb_123432              C(C1CN1)C1=CON=C1       5.18708    0.895830    0.791210   3.9966   73.68 -0.2541 -0.0126  0.2415  1393.8014  0.137639 -417.968274 -417.960481 -417.959537 -418.002147  28.529 -1664.879896 -1675.098880 -1684.581796 -1549.635358
123432  gdb_123433              C(C1CN1)C1=CON=N1       4.89217    0.945080    0.855970   4.2088   70.66 -0.2491 -0.0419  0.2072  1316.0496  0.125053 -434.012741 -434.005003 -434.004059 -434.046384  28.069 -1544.179167 -1553.543484 -1562.433404 -1435.167676
123433  gdb_123434              C(C1CN1)C1=NC=NN1       5.15614    0.989820    0.862070   3.1410   73.11 -0.2572  0.0110  0.2681  1302.9744  0.139801 -414.186744 -414.179143 -414.178199 -414.219693  28.066 -1641.096677 -1651.435516 -1660.918432 -1524.912131
123434  gdb_123435              C(C1CN1)C1=NC=NO1       4.85342    0.966250    0.905560   2.5532   70.04 -0.2559 -0.0272  0.2287  1281.5048  0.126151 -434.038878 -434.031213 -434.030269 -434.072870  27.369 -1560.580370 -1569.990495 -1578.880415 -1451.787880
123435  gdb_123436              C(C1CN1)C1=NNC=C1       5.21106    0.914820    0.805010   1.8472   77.77 -0.2407  0.0229  0.2636  1394.4780  0.150708 -398.121668 -398.113718 -398.112774 -398.155465  29.681 -1748.865073 -1759.874091 -1769.950003 -1626.835280
123436  gdb_123437              C(C1CN1)C1=NNC=N1       4.82062    0.987650    0.891700   2.8806   73.59 -0.2352  0.0066  0.2418  1293.9105  0.139354 -414.185926 -414.178170 -414.177226 -414.219569  28.362 -1640.583375 -1650.824949 -1660.307865 -1524.834320
123437  gdb_123438              C(C1CN1)C1=NNN=C1       4.96154    0.906460    0.839040   1.6394   73.61 -0.2463 -0.0057  0.2406  1362.1396  0.139254 -414.162660 -414.154837 -414.153893 -414.196944  28.381 -1625.983751 -1636.183282 -1645.666198 -1510.636929
123438  gdb_123439              C(C1CN1)C1=NNN=N1       3.85317    1.159830    1.090180   1.7125   69.05 -0.2435 -0.0374  0.2061  1125.6679  0.127336 -430.203827 -430.196326 -430.195382 -430.237013  27.235 -1503.212242 -1512.724651 -1521.614571 -1393.553789
123439  gdb_123440              C(C1CN1)C1=NOC=C1       5.24682    0.908660    0.803390   1.9156   73.90 -0.2532 -0.0108  0.2424  1379.7115  0.137557 -417.972204 -417.964429 -417.963485 -418.005885  28.622 -1667.346006 -1677.576286 -1687.059202 -1551.980987
123440  gdb_123441              C(C1CN1)C1=NOC=N1       4.94818    0.976150    0.877970   1.5402   69.74 -0.2474 -0.0283  0.2191  1287.5988  0.126233 -434.037743 -434.030173 -434.029229 -434.071085  27.388 -1559.868147 -1569.337886 -1578.227806 -1450.667776
123441  gdb_123442              C(C1CN1)C1=NON=C1       5.26460    0.919300    0.810010   3.6820   69.95 -0.2638 -0.0459  0.2179  1350.5622  0.125485 -433.995987 -433.988335 -433.987391 -434.029660  27.686 -1533.665881 -1543.084164 -1551.974084 -1424.673216
123442  gdb_123443              C(C1CN1)C1=NON=N1       4.98638    0.966340    0.873360   3.2994   66.72 -0.2586 -0.0737  0.1849  1278.4586  0.113101 -450.040599 -450.033030 -450.032086 -450.074062  27.059 -1413.056142 -1421.637327 -1429.934251 -1310.309073
123443  gdb_123444              C(C1CN1)N1C=CC=N1       5.26557    0.962160    0.842280   1.7394   78.43 -0.2393  0.0202  0.2595  1347.0473  0.150835 -398.115728 -398.107949 -398.107005 -398.149058  28.974 -1745.137670 -1756.253991 -1766.329903 -1622.814830
123444  gdb_123445              C(C1CN1)N1C=CN=N1       5.45335    0.949010    0.838070   4.0738   74.33 -0.2580 -0.0018  0.2561  1332.4692  0.138612 -414.152377 -414.144687 -414.143743 -414.185919  28.086 -1619.531076 -1629.814065 -1639.296981 -1503.718642
123445  gdb_123446              C(C1CN1)N1C=NC=N1       5.34307    0.972720    0.853850   3.5888   73.50 -0.2621  0.0064  0.2684  1313.1775  0.139579 -414.177395 -414.169789 -414.168844 -414.210587  27.685 -1635.230096 -1645.565796 -1655.048085 -1519.198034
123446  gdb_123447              C(C1CN1)N1C=NN=C1       5.37972    0.948020    0.834270   6.5680   73.23 -0.2490  0.0131  0.2621  1332.8858  0.138838 -414.164733 -414.157018 -414.156074 -414.198245  28.081 -1627.284577 -1637.551879 -1647.034795 -1511.453318
123447  gdb_123448              C(C1CN1)N1C=NN=N1       5.49581    0.963400    0.849300   5.9914   69.75 -0.2787 -0.0166  0.2621  1298.3034  0.126718 -430.193149 -430.185591 -430.184647 -430.226481  27.093 -1496.511701 -1505.988342 -1514.878262 -1386.944865
123448  gdb_123449              C(C1CN1)N1N=CC=N1       4.74674    1.031330    0.941540   1.4206   74.63 -0.2518 -0.0052  0.2466  1251.6785  0.139212 -414.160849 -414.153189 -414.152244 -414.194554  27.771 -1624.847332 -1635.149147 -1644.631436 -1509.137182
123449  gdb_123450              C(C1CN1)N1N=CN=N1       3.86389    1.225730    1.144470   1.3700   69.30 -0.2541 -0.0349  0.2191  1085.7216  0.127303 -430.199552 -430.192162 -430.191218 -430.232501  26.722 -1500.529641 -1510.111704 -1519.001624 -1390.722469
123450  gdb_123451              C(C1CN1)N1N=NN=N1       3.89312    1.228140    1.153670   3.7987   65.64 -0.2654 -0.0562  0.2092  1065.5474  0.114417 -446.219592 -446.212252 -446.211307 -446.252568  26.129 -1364.500750 -1373.225008 -1381.521304 -1261.087895
123451  gdb_123452              C(C1CO1)C1=CC=NN1       4.93737    1.003020    0.869830   4.0115   74.54 -0.2325  0.0240  0.2565  1297.7467  0.138346 -418.006486 -417.998769 -417.997825 -418.039592  28.606 -1688.858270 -1699.124945 -1708.607861 -1573.132433
123452  gdb_123453              C(C1CO1)C1=CC=NO1       5.41140    0.926460    0.816920   2.9421   71.05 -0.2528 -0.0091  0.2437  1343.7451  0.124770 -437.856334 -437.848630 -437.847686 -437.890109  27.805 -1606.907477 -1616.293757 -1625.183677 -1498.339007
123453  gdb_123454              C(C1CO1)C1=CN=NN1       5.08155    1.001840    0.872690   5.9837   70.48 -0.2509  0.0024  0.2533  1272.5282  0.126250 -434.042641 -434.035083 -434.034139 -434.075626  27.571 -1562.941686 -1572.418955 -1581.308875 -1453.517294
123454  gdb_123455              C(C1CO1)C1=CN=NO1       5.45239    0.937040    0.824560   4.7748   67.36 -0.2693 -0.0362  0.2331  1312.3409  0.112133 -453.897579 -453.889868 -453.888924 -453.931387  27.411 -1484.184914 -1492.677621 -1500.974545 -1382.014526
123455  gdb_123456              C(C1CO1)C1=CNN=C1       5.08819    0.921490    0.815620   3.8069   74.28 -0.2354  0.0244  0.2598  1366.0998  0.138003 -418.001647 -417.993771 -417.992827 -418.035355  28.879 -1685.821754 -1695.988655 -1705.471571 -1570.473677
123456  gdb_123457              C(C1CO1)C1=CNN=N1       5.26225    0.943550    0.831720   2.8538   70.36 -0.2503  0.0002  0.2505  1323.5598  0.125914 -434.041605 -434.033929 -434.032984 -434.075172  27.811 -1562.291587 -1571.694809 -1580.584102 -1453.232405
123457  gdb_123458              C(C1CO1)C1=CON=C1       5.08333    0.927580    0.820320   4.5002   70.32 -0.2563 -0.0099  0.2464  1340.9254  0.124862 -437.852098 -437.844425 -437.843481 -437.885595  27.792 -1604.249349 -1613.655081 -1622.545001 -1495.506432
123458  gdb_123459              C(C1CO1)C1=CON=N1       5.26235    0.946560    0.830550   3.8582   66.67 -0.2683 -0.0386  0.2297  1306.2006  0.112304 -453.896086 -453.888447 -453.887503 -453.929758  27.293 -1483.248043 -1491.785931 -1500.082855 -1380.992314
123459  gdb_123460              C(C1CO1)C1=NC=NN1       5.07078    1.026750    0.888930   3.7926   69.76 -0.2547  0.0104  0.2651  1256.2674  0.126956 -434.071065 -434.063544 -434.062600 -434.104063  27.337 -1580.778002 -1590.278488 -1599.168408 -1471.361768
123460  gdb_123461              C(C1CO1)C1=NC=NO1       5.09483    0.927570    0.896950   2.8010   66.67 -0.2791 -0.0266  0.2525  1288.2584  0.113233 -453.919992 -453.912422 -453.911477 -453.953797  26.684 -1498.249274 -1506.830459 -1515.126756 -1396.077003
123461  gdb_123462              C(C1CO1)C1=NNC=C1       5.12501    0.935830    0.827710   1.2258   74.48 -0.2416  0.0249  0.2665  1352.5431  0.137911 -418.005267 -417.997418 -417.996474 -418.038837  28.952 -1688.093336 -1698.277180 -1707.760096 -1572.658663
123462  gdb_123463              C(C1CO1)C1=NNC=N1       5.13209    0.912080    0.868190   2.6022   69.91 -0.2557  0.0067  0.2624  1327.9275  0.126310 -434.066216 -434.058456 -434.057512 -434.100896  27.702 -1577.735211 -1587.085723 -1595.975643 -1469.374447
123463  gdb_123464              C(C1CO1)C1=NNN=C1       5.21457    0.944520    0.834960   1.8900   70.15 -0.2588 -0.0020  0.2568  1322.4853  0.126522 -434.046639 -434.038965 -434.038021 -434.080227  27.628 -1565.450467 -1574.854945 -1583.744865 -1456.404463
123464  gdb_123465              C(C1CO1)C1=NNN=N1       5.16446    0.910840    0.882210   3.0763   66.34 -0.2707 -0.0290  0.2417  1300.0422  0.114205 -450.084744 -450.077173 -450.076229 -450.118717  26.654 -1440.757526 -1449.337457 -1457.634381 -1338.330487
123465  gdb_123466              C(C1CO1)C1=NOC=C1       5.16077    0.939270    0.831300   1.9658   70.50 -0.2622 -0.0088  0.2535  1328.8494  0.124812 -437.856047 -437.848397 -437.847452 -437.889435  27.854 -1606.727382 -1616.147547 -1625.036839 -1497.916066
123466  gdb_123467              C(C1CO1)C1=NOC=N1       5.52818    0.911430    0.831690   2.2408   66.02 -0.2716 -0.0259  0.2457  1328.8536  0.113063 -453.918016 -453.910429 -453.909485 -453.951883  26.784 -1497.009316 -1505.579834 -1513.876758 -1394.875951
123467  gdb_123468              C(C1CO1)C1=NON=C1       5.14325    0.954860    0.842180   4.2324   66.58 -0.2859 -0.0430  0.2430  1296.3311  0.112716 -453.880013 -453.872473 -453.871529 -453.913417  26.939 -1473.162091 -1481.762102 -1490.059026 -1370.738190
123468  gdb_123469              C(C1CO1)C1=NON=N1       5.13118    0.943570    0.865470   3.8566   63.38 -0.2842 -0.0720  0.2122  1277.1235  0.100091 -469.921435 -469.913866 -469.912922 -469.955498  26.390 -1350.550598 -1358.243230 -1365.947158 -1254.917599
123469  gdb_123470              C(C1CO1)N1C=CC=N1       5.11629    0.980940    0.869590   2.0195   74.99 -0.2393  0.0226  0.2620  1307.2541  0.137778 -417.999120 -417.991338 -417.990393 -418.033129  28.328 -1684.236039 -1694.461925 -1703.944214 -1569.076842
123470  gdb_123471              C(C1CO1)N1C=CN=N1       5.31557    0.977730    0.869550   4.3511   70.83 -0.2568  0.0004  0.2571  1284.3851  0.125771 -434.035936 -434.028334 -434.027390 -434.069390  27.358 -1558.734239 -1568.183897 -1577.073817 -1449.604148
123471  gdb_123472              C(C1CO1)N1C=NC=N1       5.22000    0.989020    0.878170   4.0045   70.07 -0.2605  0.0076  0.2681  1276.7880  0.126449 -434.060382 -434.052738 -434.051794 -434.094772  27.056 -1574.074324 -1583.497626 -1592.387546 -1465.531582
123472  gdb_123473              C(C1CO1)N1C=NN=C1       5.26709    0.968940    0.859950   7.0569   69.74 -0.2482  0.0165  0.2648  1291.7654  0.125910 -434.047899 -434.040241 -434.039297 -434.081518  27.394 -1566.241129 -1575.655646 -1584.545566 -1457.214577
123473  gdb_123474              C(C1CO1)N1C=NN=N1       5.37271    0.987990    0.877150   6.4096   66.33 -0.2811 -0.0148  0.2663  1255.7019  0.113766 -450.076498 -450.068996 -450.068051 -450.110032  26.402 -1435.583087 -1444.206316 -1452.502612 -1332.880572
123474  gdb_123475              C(C1CO1)N1N=CC=N1       4.96866    0.969090    0.921810   1.7885   71.29 -0.2581 -0.0036  0.2546  1273.2288  0.126264 -434.040665 -434.033050 -434.032106 -434.074568  27.103 -1561.701729 -1571.143229 -1580.033149 -1452.853390
123475  gdb_123476              C(C1CO1)N1N=CN=N1       5.13649    0.962340    0.927510   4.0791   67.08 -0.2838 -0.0259  0.2579  1251.1553  0.114186 -450.079623 -450.072162 -450.071218 -450.113183  26.154 -1437.544053 -1446.193009 -1454.489933 -1334.857853
123476  gdb_123477              C(C1CO1)N1N=NN=N1       5.21729    0.969380    0.926010   5.8713   63.29 -0.2978 -0.0476  0.2502  1229.1451  0.101285 -466.100140 -466.092700 -466.091756 -466.134080  25.560 -1301.814484 -1309.587438 -1317.291366 -1205.744111
123477  gdb_123478               c1cn[nH]c1CN2CC2       5.01932    0.941000    0.877670   3.4657   78.51 -0.2306  0.0277  0.2582  1342.2098  0.150459 -398.116057 -398.108205 -398.107261 -398.149420  29.316 -1745.344120 -1756.414634 -1766.490546 -1623.041988
123478  gdb_123479                  c1cnoc1CN2CC2       4.95865    0.984950    0.886170   2.5447   75.47 -0.2441 -0.0130  0.2311  1303.0845  0.136947 -417.965267 -417.957478 -417.956534 -417.999063  28.505 -1662.992976 -1673.214470 -1682.697386 -1547.700120
123479  gdb_123480             c1c([nH]nn1)CN2CC2       5.17488    0.933100    0.875980   5.4847   74.53 -0.2490  0.0052  0.2541  1323.3609  0.138344 -414.152129 -414.144420 -414.143476 -414.185436  28.310 -1619.375453 -1629.646521 -1639.129437 -1503.415555
123480  gdb_123481                c1c(onn1)CN2CC2       5.43247    0.921490    0.844690   4.5777   71.35 -0.2592 -0.0341  0.2251  1329.5006  0.124306 -434.007912 -434.000152 -433.999208 -434.041331  28.146 -1541.148926 -1550.499438 -1559.389358 -1431.996873
123481  gdb_123482             c1c(cn[nH]1)CN2CC2       3.78501    1.077260    1.045310   2.3491   77.24 -0.2263  0.0145  0.2407  1204.5326  0.150532 -398.109806 -398.101974 -398.101030 -398.142943  29.468 -1741.421561 -1752.504625 -1762.580537 -1618.977613
123482  gdb_123483             c1c(nn[nH]1)CN2CC2       5.22325    0.917940    0.858120   3.4005   74.23 -0.2400  0.0025  0.2425  1342.6861  0.138056 -414.150941 -414.143172 -414.142227 -414.184543  28.519 -1618.629973 -1628.863389 -1638.345678 -1502.855190
123483  gdb_123484                c1c(con1)CN2CC2       4.96681    0.893150    0.859010   3.8651   74.28 -0.2455 -0.0087  0.2368  1357.8663  0.137027 -417.962035 -417.954265 -417.953321 -417.995716  28.460 -1660.964867 -1671.198284 -1680.681200 -1545.599848
123484  gdb_123485                c1c(nno1)CN2CC2       5.28822    0.917850    0.845600   3.8746   70.57 -0.2531 -0.0359  0.2172  1332.6575  0.124437 -434.005974 -433.998247 -433.997303 -434.039562  28.001 -1539.932814 -1549.304033 -1558.193953 -1430.886810
123485  gdb_123486             c1nc([nH]n1)CN2CC2       5.20919    0.958550    0.887560   3.5408   73.76 -0.2520  0.0154  0.2675  1308.0286  0.139020 -414.180691 -414.173024 -414.172080 -414.213926  28.097 -1637.298365 -1647.595788 -1657.078704 -1521.293287
123486  gdb_123487                c1nc(on1)CN2CC2       5.07421    0.972890    0.907250   2.6905   70.63 -0.2517 -0.0278  0.2239  1278.6201  0.125516 -434.029348 -434.021689 -434.020745 -434.063356  27.325 -1554.600209 -1564.014099 -1572.904019 -1445.817759
123487  gdb_123488               c1c[nH]nc1CN2CC2       3.74760    1.122910    1.085900   3.4489   77.52 -0.2206  0.0143  0.2350  1176.9194  0.150438 -398.112432 -398.104611 -398.103666 -398.145541  29.554 -1743.069400 -1754.159366 -1764.234651 -1620.607881
123488  gdb_123489             c1[nH]nc(n1)CN2CC2       4.97128    0.967940    0.899770   2.7514   74.16 -0.2298  0.0081  0.2379  1302.0997  0.138667 -414.175747 -414.168001 -414.167057 -414.209347  28.315 -1634.195961 -1644.443810 -1653.926726 -1518.419923
123489  gdb_123490             c1c(n[nH]n1)CN2CC2       5.11300    0.920080    0.875160   1.3084   74.03 -0.2399 -0.0006  0.2394  1333.1612  0.138684 -414.156201 -414.148421 -414.147476 -414.190095  28.303 -1621.930670 -1632.157184 -1641.639473 -1506.339120
123490  gdb_123491                  c1conc1CN2CC2       4.98645    0.917570    0.881560   2.0375   74.47 -0.2430 -0.0072  0.2358  1334.6407  0.137027 -417.965436 -417.957697 -417.956753 -417.998963  28.516 -1663.099025 -1673.351895 -1682.834811 -1547.637369
123491  gdb_123492                c1nc(no1)CN2CC2       5.03823    0.953080    0.902820   0.4308   70.28 -0.2434 -0.0260  0.2174  1289.5330  0.125455 -434.027927 -434.020317 -434.019373 -434.061496  27.368 -1553.708519 -1563.153157 -1572.043077 -1444.650592
123492  gdb_123493                c1c(non1)CN2CC2       5.06978    0.916890    0.878830   3.8334   70.57 -0.2553 -0.0416  0.2137  1316.6864  0.124876 -433.989745 -433.982100 -433.981155 -434.023364  27.637 -1529.748970 -1539.171645 -1548.060938 -1420.722419
123493  gdb_123494                  C1CN1Cc2nnon2       5.10239    0.948020    0.896740   3.4028   67.35 -0.2560 -0.0704  0.1856  1277.1695  0.112378 -450.031640 -450.024048 -450.023104 -450.065200  27.055 -1407.434289 -1416.001041 -1424.297965 -1304.748088
123494  gdb_123495                c1ccn2c(c1)cnn2       4.11944    1.717940    1.212350   4.6983   78.04 -0.2226 -0.0471  0.1755   935.0890  0.105618 -395.773752 -395.767955 -395.767011 -395.803803  23.555 -1531.229892 -1540.035725 -1547.739653 -1433.591374
123495  gdb_123496                  c1cc2cnnn2nc1       4.14807    1.778740    1.244910   5.9366   74.01 -0.2438 -0.0744  0.1694   902.2606  0.093628 -411.796889 -411.791245 -411.790301 -411.826855  22.537 -1397.144396 -1405.157058 -1412.267990 -1305.829914
123496  gdb_123497                  c1cncn2c1cnn2       4.25595    1.729550    1.229790   3.4072   73.20 -0.2398 -0.0609  0.1789   907.1892  0.093827 -411.821562 -411.815873 -411.814929 -411.851595  22.536 -1412.626925 -1420.611350 -1427.722282 -1321.354486
123497  gdb_123498                  c1cnnn2c1cnn2       4.25159    1.784930    1.257150   5.5834   70.09 -0.2606 -0.0978  0.1628   879.0886  0.080711 -427.812573 -427.806945 -427.806001 -427.842572  22.039 -1258.382076 -1265.515598 -1272.033534 -1173.465675
123498  gdb_123499                c1cn2c(cn1)cnn2       4.27052    1.722360    1.227350   2.3174   73.47 -0.2438 -0.0658  0.1780   908.1911  0.093860 -411.816553 -411.810889 -411.809944 -411.846565  22.470 -1409.483733 -1417.483845 -1424.594150 -1318.198116
123499  gdb_123500                  c1c2cnnn2ncn1       4.31110    1.782450    1.261060   3.8014   69.05 -0.2680 -0.0918  0.1762   875.6141  0.081904 -427.842905 -427.837377 -427.836433 -427.872850  21.478 -1277.415679 -1284.611952 -1291.129888 -1192.465393
123500  gdb_123501                  c1cnc2cnnn2c1       4.16194    1.781430    1.247480   4.4311   73.77 -0.2404 -0.0708  0.1697   899.5883  0.093761 -411.818906 -411.813260 -411.812316 -411.848874  22.526 -1410.960262 -1418.971669 -1426.082601 -1319.647034
123501  gdb_123502                c1cnn2c(n1)cnn2       4.18628    1.842820    1.279560   4.6270   70.32 -0.2606 -0.1016  0.1591   868.2475  0.081569 -427.837715 -427.832212 -427.831268 -427.867595  21.611 -1274.158907 -1281.370868 -1287.888804 -1189.167833
123502  gdb_123503                  c1c2ncncn2nn1       4.30814    1.791390    1.265270   2.1504   68.59 -0.2585 -0.0848  0.1737   872.4078  0.081975 -427.869132 -427.863576 -427.862632 -427.899103  21.544 -1293.873357 -1301.052060 -1307.569996 -1208.939387
123503  gdb_123504                  c1c2ncnnn2nn1       4.29865    1.848570    1.292680   3.4090   65.98 -0.2788 -0.1252  0.1536   845.3654  0.068690 -443.855219 -443.849711 -443.848767 -443.885158  21.144 -1136.538653 -1142.858296 -1148.783236 -1057.961976
123504  gdb_123505                  c1cc2cccn2nc1       3.97746    1.743950    1.212370   1.4550   84.78 -0.1996 -0.0431  0.1565   953.6736  0.117186 -379.725562 -379.719567 -379.718623 -379.755693  24.871 -1649.594404 -1659.165171 -1667.462095 -1545.628713
123505  gdb_123506                  c1cc2nccn2nc1       4.02847    1.792950    1.240740   1.8476   79.42 -0.2254 -0.0562  0.1691   920.5527  0.105956 -395.785364 -395.779605 -395.778661 -395.815354  23.462 -1538.516526 -1547.346205 -1555.050133 -1440.839730
123506  gdb_123507                  c1cc2nccnn2c1       4.01169    1.807280    1.245970   0.7765   81.61 -0.2130 -0.0675  0.1456   918.8079  0.105202 -395.770554 -395.764717 -395.763773 -395.800584  23.898 -1529.223118 -1538.003851 -1545.707779 -1431.571422
123507  gdb_123508                  c1cnn2ccnc2n1       4.07279    1.859240    1.276510   2.9972   76.26 -0.2394 -0.0817  0.1577   886.0908  0.093874 -411.828258 -411.822650 -411.821706 -411.858152  22.528 -1416.828726 -1424.863979 -1431.974910 -1325.469063
123508  gdb_123509                  c1cc2cncnn2c1       4.12609    1.749280    1.228460   1.9096   79.36 -0.2228 -0.0578  0.1650   926.1067  0.105690 -395.776163 -395.770311 -395.769367 -395.806256  23.678 -1532.742816 -1541.514137 -1549.218065 -1435.130653
123509  gdb_123510                c1cn2c(n1)cncn2       4.17906    1.799490    1.257860   1.4580   74.37 -0.2497 -0.0728  0.1769   893.3257  0.094305 -411.832932 -411.827302 -411.826358 -411.862888  22.356 -1419.761703 -1427.783150 -1434.894082 -1328.440946
123510  gdb_123511                  c1cc2ccnnn2c1       4.07686    1.749840    1.224340   2.8896   80.58 -0.2145 -0.0644  0.1501   929.6412  0.104545 -395.746301 -395.740358 -395.739414 -395.776443  24.207 -1514.004142 -1522.718359 -1530.422287 -1416.422727
123511  gdb_123512                  c1cnnn2c1ncc2       4.13282    1.797650    1.252740   0.7777   75.30 -0.2408 -0.0779  0.1629   896.9801  0.093233 -411.804759 -411.799047 -411.798103 -411.834757  22.841 -1402.082892 -1410.052884 -1417.163816 -1310.788490
123512  gdb_123513                  c1cc2ncnnn2c1       4.11882    1.813540    1.259130   2.1608   76.85 -0.2293 -0.0887  0.1406   894.8639  0.092592 -411.793547 -411.787745 -411.786801 -411.823609  23.257 -1395.047261 -1402.960777 -1410.071709 -1303.793020
123513  gdb_123514                c1cn2c(n1)ncnn2       4.18512    1.864290    1.289760   1.8810   71.61 -0.2567 -0.1034  0.1534   862.6616  0.081224 -427.850103 -427.844528 -427.843583 -427.880024  21.913 -1281.932489 -1289.099269 -1295.616577 -1196.967142
123514  gdb_123515                  c1cc2cncn2nc1       4.08308    1.743370    1.221720   3.4826   78.95 -0.2137 -0.0597  0.1539   929.5190  0.105839 -395.779035 -395.773214 -395.772270 -395.809110  23.573 -1534.545022 -1543.335795 -1551.039723 -1436.921564
123515  gdb_123516                  c1cnnn2c1cnc2       4.18979    1.746760    1.232800   2.7526   74.97 -0.2293 -0.0826  0.1467   906.3343  0.093030 -411.797278 -411.791484 -411.790540 -411.827384  23.014 -1397.388497 -1405.307033 -1412.417965 -1306.161866
123516  gdb_123517                  c1c2cncn2ncn1       4.24077    1.747250    1.237420   1.0060   73.70 -0.2372 -0.0751  0.1621   902.5095  0.094231 -411.827776 -411.822079 -411.821134 -411.857829  22.451 -1416.526266 -1424.505671 -1431.615975 -1325.266378
123517  gdb_123518                  c1cnn2cncc2n1       4.11854    1.806500    1.255710   2.9848   75.60 -0.2280 -0.0855  0.1425   895.0754  0.093769 -411.821631 -411.815958 -411.815014 -411.851612  22.640 -1412.670224 -1420.664688 -1427.775620 -1321.365154
123518  gdb_123519                  c1c2ncnnn2cn1       4.23567    1.809050    1.267640   0.6533   71.14 -0.2450 -0.1083  0.1367   872.1763  0.080972 -427.841843 -427.836176 -427.835232 -427.871881  22.116 -1276.749264 -1283.858314 -1290.376250 -1191.857337
123519  gdb_123520                c1ccn2c(c1)ccn2       4.01625    1.725400    1.206910   2.0841   82.91 -0.2064 -0.0297  0.1767   956.0113  0.117843 -379.740998 -379.735090 -379.734146 -379.771078  24.448 -1659.280633 -1668.905994 -1677.202918 -1555.282939
123520  gdb_123521                c1ccn2c(c1)ncn2       4.07056    1.771550    1.234350   3.0789   77.27 -0.2357 -0.0426  0.1930   923.4342  0.106552 -395.804908 -395.799214 -395.798270 -395.834869  23.098 -1550.780562 -1559.651029 -1567.354957 -1453.085568
123521  gdb_123522                  c1cnc2ccnn2c1       4.05683    1.789510    1.241760   1.8027   78.72 -0.2238 -0.0519  0.1720   920.1092  0.106068 -395.788789 -395.783041 -395.782097 -395.818779  23.384 -1540.665744 -1549.502326 -1557.206254 -1442.988948
123522  gdb_123523                  c1cnc2ncnn2c1       4.12165    1.838520    1.271390   4.0227   73.11 -0.2578 -0.0658  0.1920   887.9643  0.094681 -411.850579 -411.845037 -411.844093 -411.880454  22.072 -1430.835354 -1438.912022 -1446.022954 -1339.463769
123523  gdb_123524                  c1cnn2c1cncc2       4.15976    1.730890    1.222290   0.6623   78.31 -0.2257 -0.0485  0.1773   928.6459  0.106151 -395.785450 -395.779686 -395.778742 -395.815482  23.326 -1538.570492 -1547.397033 -1555.100961 -1440.920051
123524  gdb_123525                c1cn2c(cn1)ncn2       4.21664    1.778290    1.250790   1.7038   72.93 -0.2553 -0.0630  0.1923   896.3601  0.094717 -411.846634 -411.841071 -411.840127 -411.876549  22.051 -1428.359831 -1436.423322 -1443.534254 -1337.013346
123525  gdb_123526                  c1cncn2c1ccn2       4.14384    1.739480    1.225180   2.2010   77.84 -0.2238 -0.0414  0.1824   927.3084  0.106212 -395.791369 -395.785591 -395.784647 -395.821416  23.335 -1542.284718 -1551.102474 -1558.806402 -1444.643690
123526  gdb_123527                  c1cncn2c1ncn2       4.20380    1.784480    1.252710   0.9876   72.35 -0.2538 -0.0550  0.1988   895.3659  0.094821 -411.853633 -411.848057 -411.847113 -411.883564  22.043 -1432.751767 -1440.807100 -1447.918032 -1341.415322
123527  gdb_123528                  c1cnn2c1ncnc2       4.19223    1.802840    1.260690   0.6813   73.27 -0.2420 -0.0639  0.1781   891.9734  0.094451 -411.841692 -411.836058 -411.835114 -411.871667  22.305 -1425.258682 -1433.277619 -1440.388551 -1333.949847
123528  gdb_123529                c1ncn2c(n1)ncn2       4.26321    1.850890    1.290580   2.0187   67.84 -0.2759 -0.0787  0.1972   860.4168  0.082975 -427.901859 -427.896421 -427.895477 -427.931721  21.044 -1314.409844 -1321.662593 -1328.180529 -1229.407475
123529  gdb_123530                  c1cc2ccnn2nc1       4.04636    1.785940    1.239060   3.8660   79.06 -0.2273 -0.0560  0.1714   922.8954  0.105877 -395.765837 -395.760088 -395.759144 -395.795828  23.415 -1526.263158 -1535.099112 -1542.803040 -1428.586989
123530  gdb_123531                  c1cc2ncnn2nc1       4.09994    1.834450    1.267380   3.4720   73.52 -0.2600 -0.0699  0.1901   890.7443  0.094549 -411.828390 -411.822854 -411.821910 -411.858259  22.083 -1416.911557 -1424.991990 -1432.102922 -1325.536206
123531  gdb_123532                  c1cnn2c1nccn2       4.08247    1.851420    1.273760   1.9704   75.48 -0.2438 -0.0816  0.1622   888.3050  0.093907 -411.809728 -411.804132 -411.803188 -411.839624  22.448 -1405.200984 -1413.243767 -1420.354699 -1313.842576
123532  gdb_123533                c1cnn2c(n1)ncn2       4.14671    1.902930    1.304360   2.7709   69.97 -0.2782 -0.0967  0.1815   856.5511  0.082507 -427.869998 -427.864610 -427.863666 -427.899774  21.138 -1294.416780 -1301.700905 -1308.218841 -1209.360445
123533  gdb_123534                  c1cnn2c1cncn2       4.20121    1.790890    1.255640   2.8336   74.02 -0.2491 -0.0731  0.1761   895.7446  0.094232 -411.813666 -411.808046 -411.807101 -411.843624  22.315 -1407.672114 -1415.699837 -1422.810142 -1316.352612
123534  gdb_123535                  c1c2ncnn2ncn1       4.25769    1.840430    1.284980   1.1059   68.77 -0.2844 -0.0888  0.1956   863.9361  0.082771 -427.873143 -427.867725 -427.866781 -427.902980  21.051 -1296.390296 -1303.655595 -1310.173531 -1211.372239
123535  gdb_123536                  c1cnnn2c1ccn2       4.14176    1.794980    1.252270   4.7068   74.92 -0.2440 -0.0773  0.1667   898.8945  0.093147 -411.784472 -411.778765 -411.777820 -411.814479  22.807 -1389.352617 -1397.325746 -1404.436051 -1298.063862
123536  gdb_123537                  c1cnnn2c1ncn2       4.20147    1.842060    1.280600   3.0137   69.46 -0.2766 -0.0918  0.1848   867.2421  0.081758 -427.845423 -427.839924 -427.838980 -427.875304  21.504 -1278.995746 -1286.210217 -1292.728153 -1194.005300
123537  gdb_123538                  c1cnn2c1ncnn2       4.18600    1.860290    1.287930   2.7409   70.81 -0.2618 -0.1031  0.1587   864.5678  0.081249 -427.830500 -427.824930 -427.823985 -427.860430  21.848 -1269.631430 -1276.801347 -1283.318656 -1184.671731
123538  gdb_123539                  c1nc2ncnn2nn1       4.25580    1.910600    1.318620   0.6668   65.43 -0.2838 -0.1189  0.1649   833.3321  0.069787 -443.889254 -443.883886 -443.882942 -443.919063  20.575 -1157.895922 -1164.303416 -1170.228356 -1079.237669
123539  gdb_123540             C1C2C=CC3=C2N1N=C3       3.35741    2.274550    1.535880   3.2312   74.81 -0.2207 -0.0393  0.1815   818.1990  0.116180 -379.599273 -379.593482 -379.592537 -379.629097  24.157 -1570.346920 -1580.045699 -1588.341996 -1466.188584
123540  gdb_123541             C1C2C=CC3=C2N1N=N3       3.35265    2.342170    1.568500   4.6856   71.12 -0.2335 -0.0594  0.1740   792.4615  0.103469 -395.627427 -395.621649 -395.620705 -395.657264  23.732 -1439.409637 -1448.227394 -1455.931322 -1341.636832
123541  gdb_123542              C1C2CC1C1=C2NN=C1       4.11876    1.555210    1.362410   2.8786   78.04 -0.2062  0.0304  0.2367   952.1946  0.141448 -380.842798 -380.836696 -380.835751 -380.873170  25.586 -1722.818429 -1734.099159 -1743.581447 -1605.633006
123542  gdb_123543              C1C2CC1C1=C2NN=N1       4.15399    1.590440    1.393480   4.9104   74.31 -0.2205  0.0075  0.2280   922.2511  0.129038 -396.876043 -396.870066 -396.869121 -396.906358  24.771 -1595.075795 -1605.545782 -1614.435075 -1484.231977
123543  gdb_123544              C1C2CC1C1=C2ON=C1       4.13104    1.568540    1.374250   3.8685   74.33 -0.2237 -0.0038  0.2199   933.6964  0.128071 -400.691298 -400.685336 -400.684391 -400.721620  24.711 -1640.021754 -1650.501782 -1659.391075 -1529.542520
123544  gdb_123545              C1C2CC1C1=C2ON=N1       2.84373    1.558970    1.189270   4.1036   79.42 -0.2249 -0.0600  0.1648  1019.1788  0.114113 -416.781964 -416.774963 -416.774018 -416.813752  26.852 -1548.311314 -1557.250180 -1565.546476 -1445.129382
123545  gdb_123546              C1C2CC1C1=CC=NN21       4.08145    1.649560    1.431420   3.1467   78.08 -0.2207  0.0265  0.2472   924.2779  0.140789 -380.852702 -380.846574 -380.845630 -380.883631  25.240 -1729.033279 -1740.297693 -1749.780609 -1612.197378
123546  gdb_123547              C1C2CC1C1=CN=NN21       4.19423    1.639220    1.437210   5.5139   73.98 -0.2449  0.0057  0.2506   904.1934  0.128860 -396.888299 -396.882397 -396.881453 -396.918647  24.240 -1602.766545 -1613.283596 -1622.173516 -1491.943436
123547  gdb_123548              C1C2CC1C1=NC=NN21       4.14870    1.681490    1.464090   3.9917   72.99 -0.2367  0.0136  0.2503   894.4805  0.129236 -396.911513 -396.905475 -396.904531 -396.943132  24.095 -1617.333539 -1627.765249 -1636.655169 -1507.307993
123548  gdb_123549              C1C2CC1C1=NNC=C21       4.06921    1.590850    1.383350   1.8758   78.26 -0.2159  0.0339  0.2497   942.7303  0.141022 -380.850308 -380.844100 -380.843156 -380.880625  26.088 -1727.531022 -1738.745235 -1748.228151 -1610.311086
123549  gdb_123550              C1C2CC1C1=NNN=C21       4.11723    1.627810    1.416920   1.4621   74.05 -0.2321  0.0072  0.2393   911.9735  0.129211 -396.888566 -396.882443 -396.881499 -396.918897  25.086 -1602.934090 -1613.312461 -1622.202381 -1492.100313
123550  gdb_123551              C1C2CC1C1=NOC=C21       4.08945    1.590150    1.385210   3.8437   74.17 -0.2449  0.0042  0.2491   926.3487  0.128248 -400.703981 -400.698124 -400.697180 -400.734039  24.739 -1647.980451 -1658.526367 -1667.416287 -1537.335554
123551  gdb_123552              C1C2CC1C1=NON=C21       4.08372    1.632070    1.416160   5.1427   70.36 -0.2745 -0.0276  0.2468   897.8615  0.115907 -416.728864 -416.723087 -416.722143 -416.758865  24.132 -1514.990586 -1524.697523 -1532.994447 -1410.687295
123552  gdb_123553            C1C2CC3=C(C=NN3)C12       3.94557    1.536530    1.210770   2.6666   77.39 -0.2148  0.0256  0.2404  1005.0683  0.140934 -380.881705 -380.875268 -380.874324 -380.912319  26.564 -1747.232922 -1758.303436 -1767.786352 -1630.199356
123553  gdb_123554            C1C2CC3=C(C=NN3)N12       3.98533    1.603500    1.247240   3.4664   73.87 -0.2117  0.0195  0.2311   965.3599  0.129039 -396.912670 -396.906361 -396.905416 -396.943175  25.743 -1618.059567 -1628.321222 -1637.210514 -1507.334976
123554  gdb_123555            C1C2CC3=C(C=NO3)C12       3.97069    1.547920    1.219850   3.5765   73.66 -0.2324 -0.0075  0.2250   985.9469  0.127659 -400.732375 -400.726116 -400.725172 -400.762907  25.586 -1665.797942 -1676.091599 -1684.981519 -1555.450484
123555  gdb_123556            C1C2CC3=C(C=NO3)N12       4.00939    1.612880    1.253930   3.3409   70.23 -0.2288 -0.0140  0.2148   947.7975  0.115728 -416.761885 -416.755758 -416.754814 -416.792304  24.769 -1535.711561 -1545.198869 -1553.495793 -1431.670569
123556  gdb_123557            C1C2CC3=C(N=NN3)C12       3.96271    1.579090    1.237800   4.7316   73.66 -0.2293  0.0018  0.2311   973.4401  0.128658 -396.916699 -396.910415 -396.909471 -396.947221  25.655 -1620.587801 -1630.865143 -1639.755063 -1509.873878
123557  gdb_123558            C1C2CC3=C(N=NN3)N12       4.00329    1.653770    1.278580   5.7282   70.13 -0.2260 -0.0053  0.2208   933.0258  0.116784 -412.947699 -412.941552 -412.940608 -412.978107  24.785 -1491.436408 -1500.910539 -1509.207463 -1387.028323
123558  gdb_123559            C1C2CC3=C(N=NO3)C12       3.91269    1.588880    1.238600   4.3741   70.98 -0.2398 -0.0372  0.2026   959.1416  0.114245 -416.774644 -416.768042 -416.767098 -416.805505  25.983 -1543.717948 -1552.907190 -1561.204114 -1439.954315
123559  gdb_123560            C1C2CC3=C(N=NO3)N12       3.94706    1.660270    1.275310   4.6449   67.68 -0.2353 -0.0447  0.1906   920.8601  0.102226 -432.804222 -432.797696 -432.796752 -432.835071  25.200 -1413.674238 -1422.021990 -1429.725918 -1316.280449
123560  gdb_123561            C1C2CC3=C(NN=C3)C12       3.91964    1.546370    1.215050   2.7277   77.67 -0.2146  0.0277  0.2423  1002.8941  0.140964 -380.882084 -380.875641 -380.874697 -380.912706  26.578 -1747.470748 -1758.537497 -1768.020413 -1630.442202
123561  gdb_123562            C1C2CC3=C(NN=C3)N12       3.96434    1.618080    1.254370   2.4814   73.92 -0.2135  0.0284  0.2419   961.9930  0.129127 -396.915852 -396.909547 -396.908603 -396.946350  25.727 -1620.056301 -1630.320465 -1639.210385 -1509.327317
123562  gdb_123563            C1C2CC3=C(NN=N3)C12       3.97448    1.576140    1.238270   4.7380   73.95 -0.2293  0.0035  0.2328   972.9933  0.128670 -396.917488 -396.911203 -396.910259 -396.948012  25.682 -1621.082905 -1631.359620 -1640.249540 -1510.370237
123563  gdb_123564            C1C2CC3=C(NN=N3)N12       4.01929    1.646400    1.275500   4.0413   70.29 -0.2281  0.0022  0.2303   933.9804  0.116742 -412.949053 -412.942894 -412.941949 -412.979460  24.892 -1492.286055 -1501.752656 -1510.048953 -1387.877343
123564  gdb_123565            C1C2CC3=C(ON=C3)C12       3.92950    1.565550    1.227470   3.7579   74.12 -0.2317 -0.0051  0.2266   982.3567  0.127718 -400.732742 -400.726476 -400.725532 -400.763282  25.584 -1666.028237 -1676.317502 -1685.207422 -1555.685800
123565  gdb_123566            C1C2CC3=C(ON=C3)N12       3.96785    1.643470    1.269700   4.4312   70.48 -0.2305 -0.0060  0.2245   940.8732  0.115911 -416.766046 -416.759917 -416.758973 -416.796470  24.709 -1538.322626 -1547.808679 -1556.105603 -1434.284771
123566  gdb_123567            C1C2CC3=C(ON=N3)C12       3.91618    1.591390    1.242430   4.5067   71.70 -0.2391 -0.0350  0.2041   957.1197  0.114048 -416.776045 -416.769215 -416.768271 -416.807467  26.131 -1544.597088 -1553.643258 -1561.940182 -1441.185488
123567  gdb_123568            C1C2CC3=C(ON=N3)N12       3.21140    1.481710    1.105780   4.6920   74.69 -0.2381 -0.0692  0.1689  1032.4089  0.101787 -432.846765 -432.839522 -432.838578 -432.878837  26.794 -1440.370353 -1448.268182 -1455.972110 -1343.744008
123568  gdb_123569              C1C2CC3=CC=NN3C12       3.86812    1.655960    1.280860   2.9612   77.82 -0.2295  0.0275  0.2570   969.7337  0.140519 -380.885937 -380.879600 -380.878655 -380.916550  26.049 -1749.888540 -1761.021805 -1770.504093 -1632.854347
123569  gdb_123570              C1C2CC3=CN=NN3C12       3.97958    1.644240    1.282850   5.3743   73.50 -0.2471  0.0069  0.2540   950.2864  0.128493 -396.920351 -396.914150 -396.913206 -396.950891  25.086 -1622.879464 -1633.208889 -1642.098809 -1512.176836
123570  gdb_123571              C1C2CC3=CNN=C3C12       3.89053    1.569370    1.225060   1.9753   77.83 -0.2224  0.0244  0.2469   997.6624  0.140670 -380.884793 -380.878322 -380.877378 -380.915385  26.823 -1749.170670 -1760.219848 -1769.702764 -1632.123299
123571  gdb_123572              C1C2CC3=CNN=C3N12       3.92643    1.645800    1.267600   3.3990   74.06 -0.2183  0.0207  0.2390   955.8350  0.128858 -396.918842 -396.912507 -396.911562 -396.949317  25.945 -1621.932552 -1632.177892 -1641.067184 -1511.189137
123572  gdb_123573              C1C2CC3=CON=C3C12       3.92039    1.564480    1.225090   3.6464   73.78 -0.2509 -0.0066  0.2443   981.9490  0.127640 -400.735859 -400.729609 -400.728665 -400.766360  25.682 -1667.984183 -1678.283488 -1687.173408 -1557.617273
123573  gdb_123574              C1C2CC3=CON=C3N12       3.95334    1.640540    1.267540   4.6191   70.12 -0.2490 -0.0104  0.2386   940.6436  0.115814 -416.768693 -416.762587 -416.761643 -416.799069  24.780 -1539.983642 -1549.484128 -1557.781052 -1435.915667
123574  gdb_123575              C1C2CC3=NC=NN3C12       3.94884    1.685160    1.305410   3.7231   72.86 -0.2455  0.0142  0.2597   939.6529  0.129132 -396.947750 -396.941595 -396.940651 -396.978252  24.842 -1640.072583 -1650.430874 -1659.320794 -1529.346110
123575  gdb_123576              C1C2CC3=NNC=C3C12       3.92909    1.555070    1.219940   1.8603   77.84 -0.2190  0.0239  0.2429  1000.1062  0.140649 -380.884954 -380.878487 -380.877543 -380.915547  26.838 -1749.271699 -1760.323387 -1769.806303 -1632.224955
123576  gdb_123577              C1C2CC3=NNC=C3N12       3.96853    1.622680    1.257040   1.0815   74.17 -0.2139  0.0192  0.2331   960.4199  0.128769 -396.916825 -396.910489 -396.909545 -396.947299  26.015 -1620.666867 -1630.911579 -1639.801499 -1509.922823
123577  gdb_123578              C1C2CC3=NNN=C3C12       3.95656    1.600670    1.249820   1.0842   73.66 -0.2378 -0.0019  0.2359   966.9071  0.129057 -396.925831 -396.919537 -396.918593 -396.956323  25.676 -1626.318213 -1636.589280 -1645.479200 -1515.585465
123578  gdb_123579              C1C2CC3=NNN=C3N12       3.99542    1.675910    1.290870   1.8923   69.96 -0.2329 -0.0068  0.2261   926.7866  0.117175 -412.957908 -412.951737 -412.950793 -412.988292  24.843 -1497.842648 -1507.301718 -1515.598642 -1393.419503
123579  gdb_123580              C1C2CC3=NOC=C3C12       3.95643    1.549140    1.218520   3.5159   73.78 -0.2415 -0.0077  0.2338   985.2373  0.127587 -400.735718 -400.729464 -400.728520 -400.766227  25.715 -1667.895704 -1678.192499 -1687.082419 -1557.533814
123580  gdb_123581              C1C2CC3=NOC=C3N12       3.99164    1.616470    1.255420   2.9483   70.30 -0.2362 -0.0130  0.2232   946.0335  0.115640 -416.766485 -416.760369 -416.759425 -416.796866  24.899 -1538.598102 -1548.092313 -1556.389237 -1434.533265
123581  gdb_123582              C1C2CC3=NON=C3C12       3.94714    1.596200    1.246140   4.7598   70.03 -0.2745 -0.0393  0.2352   954.5015  0.115335 -416.761403 -416.755254 -416.754310 -416.791843  24.986 -1535.409101 -1544.882605 -1553.179529 -1431.381287
123582  gdb_123583              C1C2CC3=NON=C3N12       3.97861    1.671440    1.286990   4.9569   66.47 -0.2646 -0.0447  0.2199   914.8826  0.103408 -432.792264 -432.786247 -432.785302 -432.822590  24.147 -1406.170485 -1414.837640 -1422.540940 -1308.448509
123583  gdb_123584              C1C2CCC3=C2N1N=C3       3.00363    2.188250    1.454240   3.4445   77.01 -0.2232 -0.0256  0.1976   885.8525  0.139877 -380.808485 -380.802167 -380.801223 -380.839011  25.849 -1701.286713 -1712.431900 -1721.914816 -1584.197926
123584  gdb_123585              C1C2CCC3=C2N1N=N3       2.99561    2.256630    1.484530   4.8375   73.13 -0.2361 -0.0509  0.1852   859.1313  0.127234 -396.837063 -396.830758 -396.829813 -396.867627  25.388 -1570.615494 -1580.879659 -1589.768951 -1459.927926
123585  gdb_123586            N1=CC2=C(N3CC2C3)N1       4.22607    1.614410    1.402290   2.1947   73.98 -0.2133  0.0263  0.2395   914.1856  0.129545 -396.863381 -396.857405 -396.856461 -396.893663  24.805 -1587.130276 -1597.600891 -1606.490811 -1476.265751
123586  gdb_123587            N1=CC2=C(N3CC2C3)O1       4.24153    1.631310    1.417470   4.4209   70.30 -0.2315 -0.0096  0.2218   895.1650  0.116160 -416.710807 -416.704968 -416.704024 -416.741045  23.931 -1503.659656 -1513.327687 -1521.624611 -1399.505085
123587  gdb_123588              C1C2CN1C1=C2N=NN1       4.25922    1.647750    1.431640   3.6977   70.26 -0.2281  0.0020  0.2301   885.9540  0.117056 -412.893829 -412.887974 -412.887030 -412.924045  24.038 -1457.632498 -1467.289862 -1475.586786 -1353.103932
123588  gdb_123589              C1C2CN1C1=C2N=NO1       2.97142    1.579020    1.210060   4.4791   75.96 -0.2333 -0.0683  0.1650   987.0023  0.102202 -432.810029 -432.803150 -432.802206 -432.841759  26.069 -1417.318183 -1425.444424 -1433.148352 -1320.477229
123589  gdb_123590              C1C2CN1C1=C2NN=C1       4.22852    1.607210    1.396400   3.6188   74.14 -0.2135  0.0222  0.2357   916.4586  0.129537 -396.861123 -396.855146 -396.854201 -396.891409  24.802 -1585.713360 -1596.183348 -1605.072641 -1474.851345
123590  gdb_123591              C1C2CN1C1=C2NN=N1       4.26737    1.649080    1.432800   5.9374   70.41 -0.2284 -0.0017  0.2268   885.6048  0.117087 -412.894297 -412.888445 -412.887501 -412.924532  23.977 -1457.926173 -1467.585419 -1475.882343 -1353.409529
123591  gdb_123592              C1C2CN1C1=C2ON=C1       4.23453    1.618670    1.406360   3.2671   70.50 -0.2315 -0.0127  0.2188   899.2605  0.116072 -416.707855 -416.702015 -416.701071 -416.738072  23.987 -1501.807250 -1511.474653 -1519.771577 -1397.639501
123592  gdb_123593              C1C2CN1C1=C2ON=N1       2.84907    1.630780    1.218280   3.2781   75.59 -0.2326 -0.0709  0.1617   983.0761  0.102136 -432.802742 -432.795875 -432.794930 -432.834426  26.063 -1412.745525 -1420.879296 -1428.582597 -1315.875705
123593  gdb_123594              C1C2CN1C1=CC=NN21       4.18351    1.704650    1.467240   2.3777   74.10 -0.2279  0.0197  0.2476   889.6970  0.128790 -396.872019 -396.865974 -396.865030 -396.903193  24.486 -1592.550699 -1602.978016 -1611.867936 -1482.245911
123594  gdb_123595              C1C2CN1C1=CN=NN21       4.30139    1.693000    1.472810   4.8360   70.12 -0.2535 -0.0024  0.2511   870.1677  0.116815 -412.905935 -412.900145 -412.899201 -412.936211  23.508 -1465.229122 -1474.927274 -1483.224198 -1360.738206
123595  gdb_123596              C1C2CN1C1=CNN=C21       4.17506    1.643580    1.417410   0.5444   74.20 -0.2232  0.0268  0.2500   907.4250  0.129124 -396.869066 -396.862979 -396.862034 -396.899302  25.314 -1590.697664 -1601.098626 -1609.987919 -1479.804274
123596  gdb_123597              C1C2CN1C1=CON=C21       4.19096    1.643240    1.419150   2.8753   70.29 -0.2524 -0.0034  0.2490   891.4736  0.116260 -416.721863 -416.716127 -416.715183 -416.751825  24.006 -1510.597396 -1520.330060 -1528.626984 -1406.269632
123597  gdb_123598              C1C2CN1C1=NC=NN21       4.24620    1.751660    1.513230   3.9990   68.97 -0.2454  0.0008  0.2462   856.1308  0.117302 -412.929866 -412.924042 -412.923098 -412.960442  23.309 -1480.246040 -1489.922857 -1498.219781 -1375.943377
123598  gdb_123599              C1C2CN1C1=NNC=C21       4.17926    1.651320    1.423720   3.4924   74.17 -0.2236  0.0278  0.2514   905.1714  0.129162 -396.871287 -396.865196 -396.864252 -396.901537  25.281 -1592.091362 -1602.489814 -1611.379734 -1481.206757
123599  gdb_123600              C1C2CN1C1=NNN=C21       4.22793    1.687190    1.456400   1.9424   69.96 -0.2404 -0.0003  0.2401   875.7897  0.117265 -412.907145 -412.901123 -412.900179 -412.937435  24.328 -1465.988408 -1475.540978 -1483.837902 -1361.506277
123600  gdb_123601              C1C2CN1C1=NOC=C21       4.19912    1.650590    1.425900   4.7192   70.20 -0.2543 -0.0021  0.2522   889.1308  0.116357 -416.723484 -416.717762 -416.716818 -416.753439  23.923 -1511.614588 -1521.356037 -1529.652961 -1407.282431
123601  gdb_123602              C1C2CN1C1=NON=C21       4.18569    1.692110    1.455570   5.0396   66.47 -0.2743 -0.0356  0.2388   862.1416  0.103885 -432.746239 -432.740579 -432.739635 -432.776146  23.403 -1377.289384 -1386.180559 -1393.884487 -1279.304481
123602  gdb_123603              C1C2CN3N=CC=C3C12       3.97593    1.618370    1.263550   3.0214   78.05 -0.2237  0.0252  0.2489   977.3447  0.140826 -380.888250 -380.881897 -380.880953 -380.918877  25.969 -1751.339968 -1762.463193 -1771.946109 -1634.314560
123603  gdb_123604              C1C2CN3N=CC=C3N12       4.01410    1.689670    1.302180   2.6923   74.42 -0.2226  0.0220  0.2446   938.6169  0.128907 -396.920111 -396.913882 -396.912937 -396.950651  25.127 -1622.728861 -1633.040717 -1641.930009 -1512.026234
123604  gdb_123605              C1C2CN3N=CN=C3C12       4.01984    1.661200    1.293440   3.8389   73.03 -0.2427  0.0124  0.2551   944.8986  0.129485 -396.949740 -396.943575 -396.942631 -396.980251  24.739 -1641.321326 -1651.673341 -1660.563262 -1530.600500
123605  gdb_123606              C1C2CN3N=CN=C3N12       4.05533    1.740130    1.335610   4.1470   69.39 -0.2420  0.0095  0.2515   905.9311  0.117574 -412.981315 -412.975272 -412.974328 -413.011745  23.873 -1512.530751 -1522.070143 -1530.367067 -1408.136471
123606  gdb_123607              C1C2CN3N=NC=C3C12       4.08173    1.608610    1.267310   5.4211   73.67 -0.2407  0.0044  0.2452   957.2366  0.128810 -396.922512 -396.916302 -396.915358 -396.953060  25.014 -1624.235510 -1634.559289 -1643.449209 -1513.537903
123607  gdb_123608              C1C2CN3N=NC=C3N12       4.11833    1.679070    1.305970   5.1317   70.19 -0.2402 -0.0003  0.2400   919.0040  0.116817 -412.952666 -412.946577 -412.945633 -412.983117  24.203 -1494.553246 -1504.063772 -1512.360696 -1390.172143
123608  gdb_123609              C1C2CNC3=C2N1N=C3       3.12022    2.213150    1.484280   3.6400   73.63 -0.2118 -0.0298  0.1820   854.7255  0.128090 -396.839408 -396.833094 -396.832150 -396.870077  25.450 -1572.087003 -1582.345520 -1591.235440 -1461.465323
123609  gdb_123610              C1C2CNC3=C2N1N=N3       3.16151    2.265870    1.516650   5.1682   70.03 -0.2182 -0.0527  0.1654   827.7991  0.115381 -412.868785 -412.862476 -412.861532 -412.899389  25.100 -1441.917163 -1451.289638 -1459.586562 -1337.632070
123610  gdb_123611              C1C2COC3=C2N1N=C3       3.16067    2.250460    1.511690   3.3393   69.74 -0.2159 -0.0398  0.1761   829.6331  0.115488 -416.711648 -416.705574 -416.704630 -416.741973  24.439 -1504.187391 -1513.707958 -1522.004882 -1400.087413
123611  gdb_123612              C1C2COC3=C2N1N=N3       3.16056    2.330620    1.549310   5.1922   65.88 -0.2302 -0.0668  0.1634   802.1984  0.103002 -432.740960 -432.734958 -432.734014 -432.771225  23.837 -1373.976764 -1382.653331 -1390.357259 -1276.216509
123612  gdb_123613              C1C2N1CC1=C2C=NN1       4.14948    1.538120    1.223630   1.6685   73.84 -0.2172  0.0177  0.2349   978.1362  0.129172 -396.913971 -396.907668 -396.906724 -396.944509  25.628 -1618.875956 -1629.141376 -1638.031296 -1508.172073
123613  gdb_123614              C1C2N1CC1=C2C=NO1       4.17249    1.550100    1.232950   2.3768   70.19 -0.2331 -0.0162  0.2169   959.2411  0.115838 -416.763311 -416.757179 -416.756235 -416.793771  24.684 -1536.606389 -1546.090560 -1554.387484 -1432.591124
123614  gdb_123615              C1C2N1CC1=C2N=NN1       4.17031    1.579720    1.250890   3.8650   70.23 -0.2302 -0.0069  0.2234   946.9486  0.116826 -412.947701 -412.941545 -412.940601 -412.978150  24.749 -1491.437663 -1500.906147 -1509.203071 -1387.055306
123615  gdb_123616              C1C2N1CC1=C2N=NO1       2.72461    1.608680    1.091620   2.8222   75.72 -0.2276 -0.0704  0.1573  1038.5090  0.101387 -432.836803 -432.829533 -432.828589 -432.868927  27.039 -1434.119109 -1441.999994 -1449.703922 -1337.525393
123616  gdb_123617              C1C2N1CC1=C2NN=C1       4.12817    1.545790    1.226650   1.7805   74.09 -0.2176  0.0172  0.2348   976.6393  0.129173 -396.913763 -396.907452 -396.906508 -396.944307  25.655 -1618.745434 -1629.005834 -1637.895754 -1508.045317
123617  gdb_123618              C1C2N1CC1=C2NN=N1       4.18389    1.576910    1.250930   3.9576   70.47 -0.2309 -0.0070  0.2239   946.7008  0.116826 -412.947829 -412.941671 -412.940727 -412.978281  24.778 -1491.517984 -1500.985213 -1509.282137 -1387.137510
123618  gdb_123619              C1C2N1CC1=C2ON=C1       4.13440    1.565320    1.239550   2.4523   70.58 -0.2335 -0.0161  0.2174   956.2235  0.115883 -416.763015 -416.756878 -416.755934 -416.793479  24.681 -1536.420646 -1545.901679 -1554.198603 -1432.407892
123619  gdb_123620              C1C2N1CC1=C2ON=N1       3.11166    1.473470    1.095270   2.9639   75.78 -0.2382 -0.0690  0.1692  1040.5907  0.101777 -432.837565 -432.830334 -432.829390 -432.869613  26.814 -1434.597271 -1442.502629 -1450.206557 -1337.955865
123620  gdb_123621              C1C2N1CC1=CNN=C21       4.08963    1.571900    1.239070   2.7565   74.35 -0.2198  0.0150  0.2349   970.3155  0.128930 -396.917395 -396.911075 -396.910131 -396.947895  25.846 -1621.024547 -1631.279299 -1640.169219 -1510.296819
123621  gdb_123622              C1C2N1CC1=CON=C21       4.12094    1.567070    1.239120   2.6817   70.36 -0.2442 -0.0171  0.2272   954.7155  0.115819 -416.766948 -416.760828 -416.759884 -416.797370  24.766 -1538.888639 -1548.380340 -1556.677264 -1434.849529
123622  gdb_123623              C1C2N1CC1=NNC=C21       4.12831    1.558860    1.234080   2.7975   74.37 -0.2177  0.0150  0.2326   972.6323  0.128902 -396.917644 -396.911325 -396.910381 -396.948146  25.866 -1621.180797 -1631.436176 -1640.326096 -1510.454324
123623  gdb_123624              C1C2N1CC1=NNN=C21       4.15954    1.603860    1.264420   0.8616   70.31 -0.2335 -0.0118  0.2217   939.8352  0.117236 -412.956919 -412.950767 -412.949823 -412.987322  24.734 -1497.222041 -1506.693035 -1514.989959 -1392.810819
123624  gdb_123625              C1C2N1CC1=NOC=C21       4.15542    1.553340    1.232980   2.6678   70.38 -0.2386 -0.0174  0.2212   957.7036  0.115762 -416.767118 -416.760995 -416.760051 -416.797547  24.801 -1538.995315 -1548.485134 -1556.782058 -1434.960598
123625  gdb_123626              C1C2N1CC1=NON=C21       4.14450    1.600150    1.261170   3.3300   66.77 -0.2599 -0.0503  0.2096   927.3575  0.103429 -432.790922 -432.784898 -432.783954 -432.821283  24.104 -1405.328368 -1413.991130 -1421.695058 -1307.628355
123626  gdb_123627              C1C2NC1C1=C2NN=C1       4.22244    1.554430    1.364500   1.7541   73.96 -0.2073  0.0197  0.2270   931.2822  0.130308 -396.879585 -396.873601 -396.872657 -396.909889  24.776 -1597.298432 -1607.764027 -1616.653947 -1486.447712
123627  gdb_123628              C1C2NC1C1=C2NN=N1       4.26226    1.589010    1.395330   3.9920   70.36 -0.2209 -0.0028  0.2182   901.7107  0.117845 -412.912034 -412.906172 -412.905228 -412.942278  23.975 -1469.056300 -1478.709271 -1487.006195 -1364.545303
123628  gdb_123629              C1C2NC1C1=C2ON=C1       4.23624    1.566790    1.375680   2.5162   70.37 -0.2236 -0.0141  0.2095   913.3070  0.116841 -416.727023 -416.721165 -416.720221 -416.757284  23.954 -1513.835342 -1523.491451 -1531.788375 -1409.695203
123629  gdb_123630              C1C2NC1C1=C2ON=N1       2.86837    1.563670    1.189450   2.8944   76.76 -0.2243 -0.0641  0.1602   999.8993  0.102818 -432.821003 -432.814102 -432.813158 -432.852734  26.122 -1424.204467 -1432.316903 -1440.020831 -1327.364140
123630  gdb_123631              C1C2NC1C1=NNC=C21       4.16976    1.590470    1.385780   2.4322   74.45 -0.2134  0.0241  0.2374   922.0050  0.129890 -396.887264 -396.881201 -396.880257 -396.917490  25.239 -1602.117073 -1612.533095 -1621.423015 -1491.217408
123631  gdb_123632              C1C2NC1C1=NNN=C21       4.21992    1.627450    1.419540   0.2050   70.45 -0.2289 -0.0029  0.2260   891.4799  0.118028 -412.924510 -412.918556 -412.917612 -412.954699  24.246 -1476.885102 -1486.480342 -1494.777266 -1372.339593
123632  gdb_123633              C1C2NC1C1=NOC=C21       4.19305    1.589620    1.387540   2.8062   70.48 -0.2407 -0.0056  0.2351   905.7847  0.116982 -416.740037 -416.734276 -416.733332 -416.770066  23.983 -1522.001744 -1531.718721 -1540.015645 -1417.716023
123633  gdb_123634              C1C2NC1C1=NON=C21       4.18765    1.631510    1.418760   3.7620   66.92 -0.2622 -0.0371  0.2251   877.5576  0.104549 -432.763971 -432.758282 -432.757338 -432.793946  23.413 -1388.416373 -1397.289351 -1404.993279 -1290.474141
123634  gdb_123635              C1C2NC2C2=C1C=NN2       4.01830    1.551170    1.216510   3.5188   74.32 -0.2209  0.0204  0.2413   982.7377  0.129493 -396.919708 -396.913409 -396.912465 -396.950245  25.755 -1622.475975 -1632.743905 -1641.633825 -1511.771465
123635  gdb_123636              C1C2NC2C2=C1C=NO2       4.03069    1.570250    1.229340   4.2645   70.61 -0.2387 -0.0113  0.2274   962.1949  0.116218 -416.769625 -416.763501 -416.762556 -416.800081  24.770 -1540.568480 -1550.057672 -1558.353968 -1436.550706
123636  gdb_123637              C1C2NC2C2=C1N=NN2       4.07547    1.582430    1.240550   5.4617   70.52 -0.2361 -0.0020  0.2341   952.4541  0.117183 -412.954803 -412.948661 -412.947717 -412.985245  24.854 -1495.894232 -1505.371501 -1513.668425 -1391.507483
123637  gdb_123638              C1C2NC2C2=C1N=NO2       4.02315    1.598410    1.245850   5.1689   67.94 -0.2465 -0.0397  0.2067   936.1713  0.102700 -432.812215 -432.805660 -432.804716 -432.843159  25.236 -1418.689917 -1427.019472 -1434.723400 -1321.355741
123638  gdb_123639              C1C2NC2C2=C1NN=C2       4.04700    1.542640    1.214040   3.1968   74.08 -0.2207  0.0244  0.2451   983.8403  0.129520 -396.920853 -396.914568 -396.913624 -396.951381  25.712 -1623.194473 -1633.471188 -1642.361108 -1512.484315
123639  gdb_123640              C1C2NC2C2=C1NN=N2       4.06599    1.585740    1.241780   4.9898   70.32 -0.2355  0.0009  0.2364   952.1422  0.117198 -412.955324 -412.949188 -412.948244 -412.985757  24.825 -1496.221164 -1505.702198 -1513.999122 -1391.828767
123640  gdb_123641              C1C2NC2C2=C1ON=C2       4.07154    1.555230    1.223680   4.3757   70.31 -0.2387 -0.0087  0.2300   964.4517  0.116193 -416.771078 -416.764960 -416.764016 -416.801533  24.766 -1541.480251 -1550.973207 -1559.270131 -1437.461849
123641  gdb_123642              C1C2NC2C2=C1ON=N2       2.68257    1.619930    1.086970   4.7219   75.49 -0.2313 -0.0638  0.1676  1041.8123  0.101734 -432.844280 -432.837016 -432.836072 -432.876415  27.152 -1438.810994 -1446.695644 -1454.399572 -1342.224181
123642  gdb_123643              C1C2NC2C2=CC=NN12       4.07622    1.625970    1.266010   3.7973   74.85 -0.2296  0.0182  0.2478   956.6408  0.129359 -396.925953 -396.919762 -396.918818 -396.956464  25.135 -1626.394769 -1636.730470 -1645.620390 -1515.673943
123643  gdb_123644              C1C2NC2C2=CN=NN12       4.19052    1.615960    1.269800   6.1090   70.46 -0.2459 -0.0010  0.2449   936.4821  0.117315 -412.959995 -412.953944 -412.952999 -412.990432  24.184 -1499.152259 -1508.686631 -1516.982927 -1394.762372
123644  gdb_123645              C1C2NC2C2=CNN=C12       4.02493    1.562490    1.223220   2.5621   74.46 -0.2253  0.0220  0.2473   978.8408  0.129227 -396.923908 -396.917591 -396.916647 -396.954411  25.990 -1625.111513 -1635.368148 -1644.258068 -1514.385667
123645  gdb_123646              C1C2NC2C2=CON=C12       4.05371    1.557610    1.222370   4.3341   70.39 -0.2460 -0.0094  0.2367   963.6073  0.116117 -416.774331 -416.768219 -416.767275 -416.804755  24.900 -1543.521538 -1553.018259 -1561.315183 -1439.483683
123646  gdb_123647              C1C2NC2C2=NC=NN12       4.12208    1.670210    1.297230   4.4671   69.77 -0.2481  0.0051  0.2532   923.8882  0.117983 -412.986705 -412.980700 -412.979756 -413.017103  23.917 -1515.913024 -1525.476262 -1533.773186 -1411.498664
123647  gdb_123648              C1C2NC2C2=NNC=C12       3.98733    1.576070    1.228090   1.9695   74.42 -0.2284  0.0216  0.2501   976.7205  0.129254 -396.923281 -396.916966 -396.916022 -396.953776  25.974 -1624.718065 -1634.975955 -1643.865875 -1513.987199
123648  gdb_123649              C1C2NC2C2=NNN=C12       4.05580    1.608960    1.253950   2.0215   70.21 -0.2439 -0.0041  0.2397   945.5205  0.117605 -412.963978 -412.957835 -412.956891 -412.994376  24.833 -1501.651627 -1511.128268 -1519.425192 -1397.237267
123649  gdb_123650              C1C2NC2C2=NOC=C12       4.01882    1.572280    1.228590   3.9888   70.32 -0.2511 -0.0096  0.2414   960.7526  0.116166 -416.773635 -416.767530 -416.766586 -416.804041  24.866 -1543.084792 -1552.585905 -1560.882829 -1439.035642
123650  gdb_123651              C1C2NC2C2=NON=C12       4.04475    1.606420    1.251190   5.3819   66.54 -0.2703 -0.0417  0.2286   932.6238  0.103822 -432.798886 -432.792878 -432.791934 -432.829235  24.184 -1410.325850 -1418.998652 -1426.702580 -1312.618306
123651  gdb_123652            C1C2NC3=C(C=NN3)C12       4.11133    1.563090    1.235610   3.1489   74.04 -0.1895  0.0384  0.2280   973.1515  0.129165 -396.918447 -396.912043 -396.911099 -396.948956  26.448 -1621.684686 -1631.886728 -1640.776648 -1510.962606
123652  gdb_123653            C1C2NC3=C(C=NO3)C12       4.13375    1.580140    1.249350   4.0988   70.82 -0.2024  0.0082  0.2106   952.3155  0.115914 -416.772739 -416.766519 -416.765574 -416.803151  25.520 -1542.522544 -1551.951494 -1560.247790 -1438.477159
123653  gdb_123654            C1C2NC3=C(N=NN3)C12       4.12638    1.605670    1.261980   5.1878   70.68 -0.2028  0.0120  0.2149   942.3312  0.116742 -412.952150 -412.945898 -412.944953 -412.982556  25.632 -1494.229451 -1503.637693 -1511.933990 -1389.820111
123654  gdb_123655            C1C2NC3=C(N=NO3)C12       2.69685    1.637710    1.099680   4.7159   75.07 -0.2199 -0.0589  0.1610  1033.6170  0.102120 -432.864201 -432.856884 -432.855940 -432.896223  27.584 -1451.311600 -1459.162993 -1466.866921 -1354.653879
123655  gdb_123656            C1C2NC3=C(NN=C3)C12       4.06775    1.572650    1.238930   2.9491   74.33 -0.1852  0.0264  0.2116   971.3531  0.129219 -396.915868 -396.909481 -396.908537 -396.946386  26.385 -1620.066341 -1630.279050 -1639.168970 -1509.349908
123656  gdb_123657            C1C2NC3=C(NN=N3)C12       4.12705    1.608750    1.268070   4.9028   70.71 -0.1982  0.0017  0.1999   939.5956  0.117008 -412.953051 -412.946839 -412.945895 -412.983458  25.426 -1494.794836 -1504.228179 -1512.525103 -1390.386124
123657  gdb_123658            C1C2NC3=C(ON=C3)C12       4.08199    1.590020    1.249240   3.9982   70.89 -0.2016 -0.0066  0.1950   951.9612  0.115983 -416.765025 -416.758845 -416.757901 -416.795441  25.319 -1537.681939 -1547.135990 -1555.432914 -1433.639064
123658  gdb_123659            C1C2NC3=C(ON=N3)C12       4.11071    1.623390    1.272980   4.9314   67.97 -0.2119 -0.0366  0.1753   923.0390  0.103057 -432.807651 -432.801382 -432.800438 -432.838113  25.240 -1415.825966 -1424.334988 -1432.038916 -1318.189331
123659  gdb_123660              C1C2NC3=CC=NN3C12       4.00300    1.686700    1.307940   3.4522   74.17 -0.1997  0.0364  0.2361   938.3778  0.128751 -396.923036 -396.916739 -396.915794 -396.953579  25.897 -1624.564325 -1634.833510 -1643.722802 -1513.863580
123660  gdb_123661              C1C2NC3=CN=NN3C12       4.12856    1.672080    1.308570   5.7964   70.15 -0.2169  0.0127  0.2296   919.7700  0.116634 -412.956428 -412.950270 -412.949326 -412.986868  24.976 -1496.913934 -1506.381163 -1514.678087 -1392.525930
123661  gdb_123662              C1C2NC3=CNN=C3C12       4.03588    1.597310    1.250100   2.0872   74.72 -0.1879  0.0270  0.2148   965.7445  0.128840 -396.920403 -396.913933 -396.912989 -396.950921  26.782 -1622.912094 -1633.072720 -1641.962640 -1512.195661
123662  gdb_123663              C1C2NC3=CON=C3C12       4.06812    1.593230    1.251280   4.0818   70.88 -0.2101 -0.0033  0.2068   949.7366  0.115932 -416.771531 -416.765365 -416.764421 -416.801872  25.492 -1541.764513 -1551.227348 -1559.524272 -1437.674575
123663  gdb_123664              C1C2NC3=NC=NN3C12       4.07839    1.725280    1.341850   4.1382   69.09 -0.2169  0.0245  0.2414   905.4476  0.117409 -412.987606 -412.981483 -412.980539 -413.018048  24.697 -1516.478410 -1525.967601 -1534.264525 -1412.091660
123664  gdb_123665              C1C2NC3=NNC=C3C12       4.07512    1.589740    1.251690   1.9657   74.58 -0.1898  0.0299  0.2197   965.3460  0.128871 -396.925396 -396.918892 -396.917948 -396.955943  26.835 -1626.045246 -1636.184537 -1645.074457 -1515.347011
123665  gdb_123666              C1C2NC3=NNN=C3C12       4.10671    1.634840    1.280630   1.7872   70.61 -0.2044  0.0032  0.2075   933.2475  0.117130 -412.964462 -412.958086 -412.957142 -412.994962  25.765 -1501.955342 -1511.285773 -1519.582697 -1397.604988
123666  gdb_123667              C1C2NC3=NOC=C3C12       4.11025    1.582810    1.250150   4.0475   70.74 -0.2195  0.0025  0.2220   950.7038  0.116025 -416.777828 -416.771644 -416.770700 -416.808170  25.539 -1545.715937 -1555.167477 -1563.464401 -1441.626626
123667  gdb_123668              C1C2NC3=NON=C3C12       4.09799    1.629840    1.276990   5.4907   67.20 -0.2358 -0.0306  0.2052   921.0462  0.103684 -432.802006 -432.795915 -432.794970 -432.832289  24.868 -1412.283678 -1420.904397 -1428.607697 -1314.534719
123668  gdb_123669              C1C2NCC3=C2N1N=C3       3.10958    2.224640    1.484890   3.4090   73.85 -0.2174 -0.0329  0.1845   854.4816  0.128325 -396.844365 -396.838166 -396.837222 -396.874679  25.369 -1575.197565 -1585.528245 -1594.418165 -1464.353120
123669  gdb_123670              C1C2NCC3=C2N1N=N3       3.10129    2.296510    1.517690   4.8208   69.97 -0.2290 -0.0576  0.1714   827.5149  0.115648 -412.872451 -412.866265 -412.865321 -412.902772  24.954 -1444.217611 -1453.667269 -1461.964193 -1339.754933
123670  gdb_123671              C1C2OC1C1=C2NN=C1       4.31694    1.554920    1.365640   2.5037   70.06 -0.2207  0.0155  0.2363   916.6598  0.117104 -416.755073 -416.749130 -416.748186 -416.785383  24.300 -1531.436970 -1541.039740 -1549.336664 -1427.327579
123671  gdb_123672              C1C2OC1C1=C2NN=N1       4.35901    1.589550    1.396690   4.4551   66.44 -0.2357 -0.0071  0.2286   887.1441  0.104641 -432.786755 -432.780935 -432.779991 -432.817002  23.492 -1402.713538 -1411.504312 -1419.208240 -1304.941989
123672  gdb_123673              C1C2OC1C1=C2ON=C1       4.33135    1.567110    1.376710   3.2512   66.40 -0.2388 -0.0186  0.2203   898.8105  0.103638 -436.601660 -436.595844 -436.594900 -436.631925  23.474 -1447.439870 -1456.233781 -1463.937709 -1350.039805
123673  gdb_123674              C1C2OC1C1=C2ON=N1       2.89457    1.569810    1.191270   3.5397   72.47 -0.2362 -0.0690  0.1672   985.2559  0.089704 -452.695727 -452.688882 -452.687938 -452.727446  25.606 -1357.863588 -1365.122612 -1372.233544 -1267.753295
123674  gdb_123675              C1C2OC1C1=NNC=C21       4.26173    1.591840    1.388210   2.7427   70.43 -0.2289  0.0188  0.2478   906.9282  0.116759 -416.762569 -416.756579 -416.755634 -416.792768  24.694 -1536.140777 -1545.714054 -1554.010351 -1431.961733
123675  gdb_123676              C1C2OC1C1=NNN=C21       4.31680    1.628200    1.421940   1.6350   66.35 -0.2458 -0.0082  0.2376   876.6082  0.104905 -432.798825 -432.792947 -432.792003 -432.828981  23.691 -1410.287572 -1419.041950 -1426.745878 -1312.458919
123676  gdb_123677              C1C2OC1C1=NOC=C21       4.28555    1.590240    1.389760   3.4227   66.44 -0.2570 -0.0121  0.2449   890.9846  0.103780 -436.614006 -436.608290 -436.607346 -436.644032  23.486 -1455.187096 -1464.043758 -1471.747686 -1357.637057
123677  gdb_123678              C1C2OC1C1=NON=C21       4.28142    1.631580    1.421090   4.3637   62.82 -0.2821 -0.0448  0.2372   862.9790  0.091331 -452.636446 -452.630801 -452.629857 -452.666417  22.916 -1320.664227 -1328.676261 -1335.787193 -1229.457048
123678  gdb_123679              C1C2OC2C2=C1C=NN2       4.07021    1.560010    1.222940   2.3010   70.16 -0.2300  0.0086  0.2386   961.2755  0.116690 -416.802998 -416.796796 -416.795852 -416.833494  25.000 -1561.510338 -1570.950584 -1579.247508 -1457.517664
123679  gdb_123680              C1C2OC2C2=C1C=NO2       4.08321    1.578700    1.235560   3.5953   66.48 -0.2483 -0.0230  0.2253   941.2398  0.103385 -436.651638 -436.645604 -436.644660 -436.682056  24.031 -1478.801515 -1487.458629 -1495.162557 -1381.497459
123680  gdb_123681              C1C2OC2C2=C1N=NN2       4.12634    1.591760    1.247050   4.0506   66.41 -0.2456 -0.0129  0.2327   931.2766  0.104372 -432.837393 -432.831345 -432.830401 -432.867798  24.096 -1434.489339 -1443.137041 -1450.840969 -1336.816936
123681  gdb_123682              C1C2OC2C2=C1N=NO2       4.07222    1.607640    1.252070   3.9847   63.88 -0.2560 -0.0506  0.2054   915.5032  0.089859 -452.693462 -452.686989 -452.686045 -452.724388  24.497 -1356.442280 -1363.934737 -1371.045669 -1265.834373
123682  gdb_123683              C1C2OC2C2=C1NN=C2       4.09817    1.550830    1.219880   2.9232   69.91 -0.2299  0.0156  0.2455   962.5778  0.116716 -416.804594 -416.798400 -416.797456 -416.835089  24.971 -1562.511843 -1571.957108 -1580.254032 -1458.518541
123683  gdb_123684              C1C2OC2C2=C1NN=N2       4.11862    1.594410    1.248070   4.9599   66.22 -0.2450 -0.0070  0.2380   931.1732  0.104373 -432.838020 -432.831975 -432.831030 -432.868421  24.082 -1434.882787 -1443.532371 -1451.235672 -1337.207874
123684  gdb_123685              C1C2OC2C2=C1ON=C2       4.12284    1.562960    1.228920   3.0813   66.19 -0.2484 -0.0176  0.2308   943.6456  0.103345 -436.653924 -436.647887 -436.646943 -436.684351  24.057 -1480.236000 -1488.891232 -1496.595160 -1382.937592
123685  gdb_123686              C1C2OC2C2=C1ON=N2       2.72029    1.622780    1.091730   3.3195   71.32 -0.2417 -0.0725  0.1693  1021.6394  0.088965 -452.727803 -452.720634 -452.719690 -452.759877  26.412 -1377.991566 -1385.047277 -1392.158209 -1288.104040
123686  gdb_123687              C1C2OC2C2=CC=NN12       4.11958    1.637250    1.273560   2.4835   70.74 -0.2399  0.0039  0.2438   935.2065  0.116531 -416.808381 -416.802280 -416.801336 -416.838861  24.394 -1564.888219 -1574.391843 -1582.688767 -1460.885505
123687  gdb_123688              C1C2OC2C2=CN=NN12       4.23432    1.627930    1.277820   4.6199   66.44 -0.2574 -0.0146  0.2428   914.9643  0.104476 -432.841675 -432.835712 -432.834768 -432.872084  23.438 -1437.176333 -1445.877372 -1453.581300 -1339.506439
123688  gdb_123689              C1C2OC2C2=CNN=C12       4.07257    1.573300    1.230510   2.4907   70.34 -0.2357  0.0148  0.2505   956.8363  0.116466 -416.808031 -416.801815 -416.800871 -416.838492  25.210 -1564.668591 -1574.100051 -1582.396975 -1460.653954
123689  gdb_123690              C1C2OC2C2=CON=C12       4.09905    1.569490    1.230230   3.0077   66.44 -0.2586 -0.0175  0.2412   941.4869  0.103326 -436.657522 -436.651503 -436.650558 -436.687909  24.137 -1482.493778 -1491.160304 -1498.863605 -1385.170269
123690  gdb_123691              C1C2OC2C2=NC=NN12       4.16665    1.682060    1.305080   3.4544   65.75 -0.2580 -0.0099  0.2480   902.8740  0.105121 -432.867813 -432.861897 -432.860953 -432.898179  23.179 -1453.578163 -1462.308696 -1470.012624 -1355.881287
123691  gdb_123692              C1C2OC2C2=NNC=C12       4.03819    1.586470    1.235610   3.1920   70.32 -0.2371  0.0134  0.2505   954.9068  0.116496 -416.806920 -416.800712 -416.799767 -416.837368  25.180 -1563.971429 -1573.407909 -1581.704205 -1459.948634
123692  gdb_123693              C1C2OC2C2=NNN=C12       4.10586    1.620030    1.261550   1.7538   66.18 -0.2544 -0.0125  0.2419   923.9795  0.104827 -432.846805 -432.840767 -432.839823 -432.877158  24.044 -1440.395454 -1449.049430 -1456.753358 -1342.690420
123693  gdb_123694              C1C2OC2C2=NOC=C12       4.06815    1.584270    1.236770   3.7530   66.38 -0.2613 -0.0188  0.2425   938.7596  0.103388 -436.656087 -436.650080 -436.649136 -436.686452  24.081 -1481.593302 -1490.267359 -1497.971287 -1384.255989
123694  gdb_123695              C1C2OC2C2=NON=C12       4.09082    1.619400    1.259730   4.2310   62.72 -0.2918 -0.0511  0.2407   910.8309  0.091035 -452.680445 -452.674536 -452.673592 -452.710752  23.399 -1348.273995 -1356.120368 -1363.231300 -1257.277660
123695  gdb_123696            C1C2OC3=C(C=NN3)C12       4.18964    1.593230    1.257610   2.3614   69.79 -0.2052  0.0357  0.2409   946.9446  0.116520 -416.793020 -416.786807 -416.785862 -416.823424  25.391 -1555.249054 -1564.682396 -1572.978693 -1451.198649
123696  gdb_123697            C1C2OC3=C(C=NO3)C12       4.21874    1.610300    1.270510   4.3485   66.34 -0.2228  0.0006  0.2234   926.9594  0.103395 -436.645224 -436.639236 -436.638292 -436.675515  24.256 -1474.776672 -1483.462651 -1491.166579 -1377.392923
123697  gdb_123698            C1C2OC3=C(N=NN3)C12       4.19483    1.636740    1.284160   4.0180   66.42 -0.2200  0.0060  0.2260   916.6415  0.104061 -432.824517 -432.818458 -432.817514 -432.854818  24.564 -1426.409533 -1435.050332 -1442.754260 -1328.671869
123698  gdb_123699            C1C2OC3=C(N=NO3)C12       2.75530    1.654650    1.111840   4.6890   70.71 -0.2354 -0.0728  0.1626  1009.7116  0.089667 -452.739099 -452.732099 -452.731154 -452.770898  26.125 -1385.079908 -1392.241668 -1399.351973 -1295.019816
123699  gdb_123700            C1C2OC3=C(NN=C3)C12       4.14707    1.600290    1.258580   3.3444   70.40 -0.2031  0.0194  0.2226   945.9406  0.116545 -416.789726 -416.783519 -416.782575 -416.820141  25.371 -1553.182039 -1562.619147 -1570.916071 -1449.138537
123700  gdb_123701            C1C2OC3=C(NN=N3)C12       4.21735    1.637620    1.287830   5.7029   66.75 -0.2190 -0.0069  0.2120   914.8311  0.104375 -432.825859 -432.819848 -432.818904 -432.856151  24.317 -1427.251650 -1435.922570 -1443.626498 -1329.508338
123701  gdb_123702            C1C2OC3=C(ON=C3)C12       4.15016    1.618790    1.269550   3.3630   67.04 -0.2203 -0.0144  0.2059   926.5908  0.103266 -436.637486 -436.631484 -436.630540 -436.667798  24.321 -1469.921007 -1478.598202 -1486.302130 -1372.550436
123702  gdb_123703            C1C2OC3=C(ON=N3)C12       4.18045    1.655490    1.294880   4.8778   64.14 -0.2314 -0.0458  0.1855   897.6785  0.090332 -452.679213 -452.673123 -452.672179 -452.709568  24.238 -1347.500904 -1355.233697 -1362.344629 -1256.534689
123703  gdb_123704              C1C2OC3=CC=NN3C12       4.08284    1.711820    1.324920   2.5922   70.14 -0.2174  0.0314  0.2488   915.4227  0.116066 -416.795701 -416.789598 -416.788654 -416.826139  24.792 -1556.931405 -1566.433774 -1574.730698 -1452.902336
123704  gdb_123705              C1C2OC3=CN=NN3C12       4.21456    1.696740    1.325510   5.1015   66.22 -0.2356  0.0056  0.2412   896.9815  0.103919 -432.827455 -432.821494 -432.820550 -432.857790  23.860 -1428.253155 -1436.955449 -1444.659377 -1330.536826
123705  gdb_123706              C1C2OC3=CNN=C3C12       4.11434    1.624370    1.268970   0.7115   70.65 -0.2068  0.0195  0.2263   940.8081  0.116238 -416.793993 -416.787735 -416.786791 -416.824385  25.676 -1555.859620 -1565.264725 -1573.561649 -1451.801685
123706  gdb_123707              C1C2OC3=CON=C3C12       4.14668    1.619860    1.269300   3.0892   66.92 -0.2309 -0.0121  0.2188   925.3434  0.103259 -436.643521 -436.637555 -436.636611 -436.673754  24.389 -1473.708024 -1482.407809 -1490.111737 -1376.287879
123707  gdb_123708              C1C2OC3=NC=NN3C12       4.17934    1.747860    1.355790   4.0539   65.15 -0.2391  0.0180  0.2571   884.2625  0.104787 -432.858642 -432.852743 -432.851799 -432.888964  23.462 -1447.823278 -1456.564478 -1464.268406 -1350.098791
123708  gdb_123709              C1C2OC3=NNC=C3C12       4.17214    1.616660    1.269810   3.2794   70.39 -0.2122  0.0217  0.2339   940.8564  0.116381 -416.799608 -416.793350 -416.792405 -416.830015  25.580 -1559.383083 -1568.788188 -1577.084484 -1455.334561
123709  gdb_123710              C1C2OC3=NNN=C3C12       4.19599    1.663090    1.299830   1.8236   66.44 -0.2275 -0.0061  0.2214   908.8819  0.104627 -432.836791 -432.830678 -432.829734 -432.867127  24.497 -1434.111579 -1442.718492 -1450.422420 -1336.395877
123710  gdb_123711              C1C2OC3=NOC=C3C12       4.20478    1.610250    1.268360   4.7106   66.62 -0.2479 -0.0080  0.2399   926.3653  0.103503 -436.649648 -436.643715 -436.642771 -436.679866  24.204 -1477.552772 -1486.273264 -1493.977192 -1380.123214
123711  gdb_123712              C1C2OC3=NON=C3C12       4.18251    1.658180    1.295420   5.1616   63.14 -0.2653 -0.0428  0.2225   897.1687  0.091098 -452.671718 -452.665878 -452.664934 -452.701876  23.551 -1342.797724 -1350.687395 -1357.798327 -1251.707890
123712  gdb_123713              C1C2OCC3=C2N1N=C3       3.19348    2.226420    1.507560   1.7370   69.84 -0.2389 -0.0453  0.1936   830.4631  0.115725 -416.720084 -416.714047 -416.713103 -416.750337  24.301 -1509.481057 -1519.024841 -1527.321765 -1405.335898
123713  gdb_123714              C1C2OCC3=C2N1N=N3       3.18825    2.296530    1.541820   3.1281   66.08 -0.2531 -0.0698  0.1833   803.6633  0.103083 -432.747560 -432.741561 -432.740616 -432.777794  23.819 -1378.118323 -1386.796773 -1394.500073 -1280.338616
123714  gdb_123715            c1c2c([nH]n1)CC=CC2       3.57493    1.558870    1.100030   2.4299   78.72 -0.2225  0.0230  0.2454  1055.6950  0.140610 -380.913552 -380.906714 -380.905770 -380.944812  27.242 -1767.217201 -1778.036084 -1787.519000 -1650.589006
123715  gdb_123716              C1C=CCc2c1[nH]nn2       3.59666    1.600260    1.122630   4.4324   74.97 -0.2372  0.0035  0.2407  1023.6125  0.128450 -396.951506 -396.944854 -396.943910 -396.982616  26.265 -1642.429506 -1652.475926 -1661.365846 -1532.084559
123716  gdb_123717               c1c2c(on1)CC=CC2       3.59314    1.576660    1.110610   3.3652   75.06 -0.2399 -0.0051  0.2348  1034.4515  0.127452 -400.766439 -400.759812 -400.758867 -400.797552  26.182 -1687.173408 -1697.236142 -1706.125435 -1577.190533
123717  gdb_123718                 C1C=CCc2c1nno2       3.59398    1.617030    1.130600   4.1669   71.72 -0.2521 -0.0333  0.2188  1004.4412  0.114762 -416.809888 -416.803269 -416.802324 -416.840967  25.884 -1565.833875 -1575.012449 -1583.308746 -1462.207039
123718  gdb_123719                 c1cnn2c1CC=CC2       3.61173    1.641310    1.144240   2.7028   79.48 -0.2280  0.0134  0.2414  1027.5307  0.140351 -380.911888 -380.905079 -380.904135 -380.943314  26.757 -1766.173026 -1777.010107 -1786.493023 -1649.648997
123719  gdb_123720               c1c2n(nn1)CC=CC2       3.68989    1.635280    1.149030   5.0580   75.17 -0.2448  0.0017  0.2465  1006.2528  0.128354 -396.948074 -396.941410 -396.940466 -396.979444  25.787 -1640.275896 -1650.314785 -1659.204705 -1530.094100
123720  gdb_123721               c1nc2n(n1)CC=CC2       3.65429    1.683730    1.169110   3.4207   74.58 -0.2492  0.0042  0.2535   994.5000  0.129099 -396.976871 -396.970292 -396.969347 -397.008063  25.491 -1658.346272 -1668.438499 -1677.327792 -1548.052780
123721  gdb_123722            c1c2c(n[nH]1)CC=CC2       3.54352    1.576150    1.105530   2.0172   78.90 -0.2255  0.0239  0.2494  1052.8708  0.140408 -380.913819 -380.906960 -380.906016 -380.945162  27.405 -1767.384746 -1778.190451 -1787.673367 -1650.808634
123722  gdb_123723              C1C=CCc2c1n[nH]n2       3.57399    1.621190    1.130600   0.5566   74.69 -0.2405 -0.0017  0.2388  1019.0377  0.128969 -396.957987 -396.951349 -396.950404 -396.989138  26.148 -1646.496392 -1656.551596 -1665.440889 -1536.177173
123723  gdb_123724               c1c2c(no1)CC=CC2       3.56000    1.570740    1.104480   3.1737   74.85 -0.2472 -0.0089  0.2384  1037.9598  0.127341 -400.764399 -400.757720 -400.756775 -400.795750  26.312 -1685.893290 -1695.923394 -1704.812686 -1576.059762
123724  gdb_123725                 C1C=CCc2c1non2       3.56235    1.614820    1.126340   4.1053   71.00 -0.2641 -0.0412  0.2228  1007.5875  0.115206 -416.791762 -416.785221 -416.784276 -416.822999  25.477 -1554.459647 -1563.687167 -1571.983464 -1450.931957
123725  gdb_123726               c1cn[nH]c1C2CCC2       4.82213    0.975600    0.931010   2.7719   82.31 -0.2290  0.0220  0.2510  1312.6603  0.162768 -382.084322 -382.076551 -382.075607 -382.117635  29.613 -1874.034293 -1886.044815 -1896.713723 -1745.323412
123726  gdb_123727                  c1cnoc1C2CCC2       4.83867    1.009510    0.962320   2.9875   79.28 -0.2478 -0.0095  0.2384  1268.1717  0.149652 -401.938693 -401.931116 -401.930172 -401.971721  28.553 -1794.921724 -1806.165430 -1816.241342 -1672.769567
123727  gdb_123728             c1c([nH]nn1)C2CCC2       4.96964    0.970560    0.901910   4.9668   78.02 -0.2462  0.0027  0.2489  1306.9076  0.150629 -398.120326 -398.112656 -398.111712 -398.154519  28.561 -1748.022956 -1759.207676 -1769.283588 -1626.241657
123728  gdb_123729                c1c(onn1)C2CCC2       5.00737    0.995610    0.956100   4.1799   75.67 -0.2645 -0.0358  0.2287  1253.4917  0.137124 -417.980586 -417.973023 -417.972079 -418.013614  28.103 -1672.605787 -1682.969098 -1692.452014 -1556.831004
123729  gdb_123730             c1c(cn[nH]1)C2CCC2       4.86230    0.942920    0.902130   2.2282   81.76 -0.2294  0.0259  0.2554  1340.3593  0.162763 -382.081801 -382.074051 -382.073107 -382.114933  29.633 -1872.452343 -1884.476043 -1895.144951 -1743.627883
123730  gdb_123731             c1c(nn[nH]1)C2CCC2       4.99179    0.955360    0.918090   4.0674   78.01 -0.2455  0.0010  0.2465  1308.0584  0.150508 -398.120440 -398.112799 -398.111855 -398.154158  28.650 -1748.094492 -1759.297410 -1769.373322 -1626.015126
123731  gdb_123732                c1c(con1)C2CCC2       4.84552    0.973410    0.868610   3.4006   77.20 -0.2507 -0.0076  0.2431  1327.6043  0.149569 -401.931616 -401.924008 -401.923064 -401.965083  28.549 -1790.480842 -1801.705096 -1811.781008 -1668.604162
123732  gdb_123733                c1c(nno1)C2CCC2       4.90904    0.989840    0.892740   3.8460   74.03 -0.2633 -0.0358  0.2275  1290.1588  0.136956 -417.975802 -417.968216 -417.967272 -418.009411  28.113 -1669.603784 -1679.952662 -1689.435578 -1554.193583
123733  gdb_123734             c1nc([nH]n1)C2CCC2       4.93927    0.993610    0.951790   3.2816   77.58 -0.2521  0.0079  0.2600  1275.3594  0.151387 -398.148517 -398.140920 -398.139976 -398.182037  28.338 -1765.713062 -1776.943591 -1787.019503 -1643.509449
123734  gdb_123735                c1nc(on1)C2CCC2       4.95868    1.026860    0.982900   2.1073   74.36 -0.2793 -0.0245  0.2547  1232.4813  0.138240 -418.003754 -417.996318 -417.995374 -418.036911  27.381 -1687.143915 -1697.586920 -1707.069836 -1571.450081
123735  gdb_123736               c1c[nH]nc1C2CCC2       4.85560    0.966100    0.923060   1.9509   82.06 -0.2360  0.0267  0.2626  1321.5311  0.162625 -382.084728 -382.076987 -382.076042 -382.117762  29.742 -1874.289062 -1886.318409 -1896.986690 -1745.403106
123736  gdb_123737             c1[nH]nc(n1)C2CCC2       4.94103    0.999230    0.956390   2.4202   77.59 -0.2507  0.0088  0.2596  1273.1632  0.151257 -398.148160 -398.140539 -398.139595 -398.182503  28.389 -1765.489041 -1776.704510 -1786.780422 -1643.801869
123737  gdb_123738             c1c(n[nH]n1)C2CCC2       4.96373    0.964650    0.925680   0.5569   77.69 -0.2536 -0.0001  0.2535  1299.3426  0.151268 -398.126580 -398.119007 -398.118063 -398.159712  28.400 -1751.947397 -1763.192986 -1773.268898 -1629.500311
123738  gdb_123739             C1CC(C1)c2n[nH]nn2       5.03041    1.003590    0.963890   1.8368   74.03 -0.2776 -0.0238  0.2538  1246.6733  0.139162 -414.168110 -414.160698 -414.159754 -414.201107  27.380 -1629.403675 -1639.861112 -1649.344028 -1513.249249
123739  gdb_123740                  c1conc1C2CCC2       4.90790    0.963600    0.922910   2.8898   77.98 -0.2602 -0.0069  0.2534  1303.5414  0.149559 -401.935760 -401.928209 -401.927265 -401.968651  28.643 -1793.081240 -1804.341261 -1814.417173 -1670.843114
123740  gdb_123741                c1nc(no1)C2CCC2       4.91747    1.034050    0.929500   0.9907   73.43 -0.2834 -0.0218  0.2616  1254.8989  0.138105 -418.000654 -417.993210 -417.992266 -418.033874  27.444 -1685.198637 -1695.636622 -1705.119538 -1569.544336
123741  gdb_123742                c1c(non1)C2CCC2       4.94982    0.963270    0.924150   3.9873   74.05 -0.2905 -0.0412  0.2494  1284.0964  0.137508 -417.960072 -417.952633 -417.951688 -417.993015  27.701 -1659.733067 -1670.174189 -1679.656478 -1543.904946
123742  gdb_123743                C1CC(C1)c2nnon2       5.01481    1.013920    0.930280   3.0933   70.35 -0.3034 -0.0675  0.2359  1243.8615  0.125045 -434.004790 -433.997347 -433.996403 -434.038301  27.091 -1539.189843 -1548.739275 -1557.629195 -1430.095521
123743  gdb_123744                c1cnn(c1)C2CCC2       4.87854    1.016760    0.970880   2.3586   82.35 -0.2365  0.0238  0.2603  1275.4294  0.162527 -382.081662 -382.074073 -382.073129 -382.114609  29.129 -1872.365119 -1884.489848 -1895.158756 -1743.424570
123744  gdb_123745                c1cn(nn1)C2CCC2       5.03087    1.011080    0.971720   4.7391   78.06 -0.2545  0.0021  0.2566  1254.5041  0.150474 -398.118740 -398.111283 -398.110338 -398.151543  28.174 -1747.027727 -1758.346106 -1768.421391 -1624.374190
123745  gdb_123746                c1ncn(n1)C2CCC2       5.00031    1.015850    0.974870   3.4927   77.29 -0.2570  0.0088  0.2658  1251.6045  0.151228 -398.143329 -398.135868 -398.134924 -398.176582  27.839 -1762.457545 -1773.773415 -1783.849327 -1640.086388
123746  gdb_123747                  c1nncn1C2CCC2       5.00158    0.996480    0.957210   6.2623   76.68 -0.2468  0.0180  0.2648  1263.6678  0.150669 -398.131635 -398.124129 -398.123185 -398.164639  28.173 -1755.119455 -1766.407087 -1776.482999 -1632.592048
123747  gdb_123748                  c1nnnn1C2CCC2       5.10701    1.009890    0.973570   6.1841   73.47 -0.2789 -0.0129  0.2659  1234.1224  0.138474 -414.159862 -414.152489 -414.151545 -414.192857  27.210 -1624.227980 -1634.709891 -1644.192807 -1508.072299
123748  gdb_123749                c1cnn(n1)C2CCC2       4.93840    1.056000    1.008790   0.6334   78.77 -0.2532 -0.0009  0.2523  1225.3611  0.151111 -398.127197 -398.119788 -398.118843 -398.160057  27.857 -1752.334570 -1763.683070 -1773.758355 -1629.716802
123749  gdb_123750                c1nnn(n1)C2CCC2       5.05227    1.054190    1.012050   2.9176   74.26 -0.2844 -0.0235  0.2609  1204.2402  0.138993 -414.165942 -414.158616 -414.157672 -414.199034  26.931 -1628.043235 -1638.554638 -1648.037554 -1511.948423
123750  gdb_123751                C1CC(C1)n2nnnn2       5.16694    1.046920    1.010080   5.2289   70.36 -0.3136 -0.0438  0.2698  1187.6614  0.126234 -430.187787 -430.180550 -430.179605 -430.220652  26.284 -1493.146998 -1502.825069 -1511.714362 -1383.287115
123751  gdb_123752              C1CC(N1)C1=NC=NO1       5.06142    1.047130    0.999180   2.8253   70.70 -0.2439 -0.0284  0.2155  1199.0316  0.126988 -434.040410 -434.033111 -434.032167 -434.073424  26.550 -1561.541714 -1571.181507 -1580.071427 -1452.135520
123752  gdb_123753              C1CC(N1)C1=NOC=N1       4.98979    1.064720    0.941540   1.5846   69.67 -0.2345 -0.0230  0.2115  1218.6808  0.126846 -434.037997 -434.030699 -434.029755 -434.070898  26.630 -1560.027535 -1569.667955 -1578.557875 -1450.550432
123753  gdb_123754              C1CC(N1)C1=NON=N1       5.05692    1.053020    0.941400   3.6055   66.50 -0.2474 -0.0685  0.1789  1204.8189  0.113785 -450.041757 -450.034452 -450.033507 -450.074952  26.285 -1413.782797 -1422.529645 -1430.825942 -1310.867556
123754  gdb_123755              C1CC(O1)C1=CC=NN1       4.71106    1.092090    0.980490   3.3210   74.62 -0.2334  0.0174  0.2508  1205.9274  0.139111 -418.007134 -417.999638 -417.998694 -418.040208  27.680 -1689.264896 -1699.670250 -1709.153166 -1573.518978
123755  gdb_123756              C1CC(O1)C1=CC=NO1       4.73352    1.092830    1.022620   3.0472   71.63 -0.2551 -0.0238  0.2313  1174.0539  0.125757 -437.856163 -437.848764 -437.847820 -437.889316  26.781 -1606.800173 -1616.377843 -1625.267763 -1497.841393
123756  gdb_123757              C1CC(O1)C1=CN=NN1       4.91901    1.043520    0.955410   5.2834   70.81 -0.2515 -0.0064  0.2452  1212.3622  0.126683 -434.039395 -434.031922 -434.030978 -434.072806  26.866 -1560.904792 -1570.435399 -1579.325319 -1451.747719
123757  gdb_123758              C1CC(O1)C1=CN=NO1       4.88395    1.080540    1.019730   4.1266   67.92 -0.2681 -0.0482  0.2199  1156.5690  0.113204 -453.897063 -453.889666 -453.888722 -453.930298  26.320 -1483.861120 -1492.550864 -1500.847788 -1381.331169
123758  gdb_123759              C1CC(O1)C1=CNN=C1       4.86527    1.007660    0.948380   2.9823   74.61 -0.2349  0.0196  0.2544  1250.4983  0.138822 -418.003542 -417.995934 -417.994990 -418.037059  27.904 -1687.010883 -1697.345957 -1706.828873 -1571.542952
123759  gdb_123760              C1CC(O1)C1=CNN=N1       4.86599    1.066370    0.959860   3.3722   70.23 -0.2476 -0.0012  0.2464  1204.1548  0.126689 -434.042193 -434.034756 -434.033811 -434.075494  26.907 -1562.660562 -1572.213759 -1581.103052 -1453.434463
123760  gdb_123761              C1CC(O1)C1=CON=C1       4.79885    1.039570    0.933310   3.5676   69.98 -0.2534 -0.0121  0.2413  1228.1483  0.125729 -437.853226 -437.845820 -437.844875 -437.886426  26.807 -1604.957179 -1614.530456 -1623.419749 -1496.027892
123761  gdb_123762              C1CC(O1)C1=CON=N1       4.82186    1.069030    0.956670   3.5025   66.59 -0.2637 -0.0403  0.2235  1189.1840  0.113108 -453.896649 -453.889262 -453.888317 -453.929910  26.372 -1483.601331 -1492.297351 -1500.593647 -1381.087696
123762  gdb_123763              C1CC(O1)C1=NC=NO1       4.82454    1.119240    1.052090   2.4934   66.59 -0.2686 -0.0381  0.2305  1134.2498  0.114190 -453.919573 -453.912262 -453.911318 -453.953096  25.669 -1497.986347 -1506.730058 -1515.026982 -1395.637119
123763  gdb_123764              C1CC(O1)C1=NNC=C1       4.85235    1.038360    0.967280   2.4961   74.61 -0.2368  0.0188  0.2556  1231.6553  0.138743 -418.006022 -417.998444 -417.997499 -418.039274  27.992 -1688.567106 -1698.921004 -1708.403293 -1572.932885
123764  gdb_123765              C1CC(O1)C1=NNC=N1       4.84411    1.081830    1.010100   3.3054   70.00 -0.2415 -0.0013  0.2402  1181.0106  0.127421 -434.066486 -434.059080 -434.058136 -434.099974  26.599 -1577.904638 -1587.477288 -1596.367208 -1468.795884
123765  gdb_123766              C1CC(O1)C1=NNN=C1       4.90062    1.055640    0.969040   1.7745   70.12 -0.2508 -0.0066  0.2441  1203.5475  0.127381 -434.047164 -434.039755 -434.038811 -434.080448  26.653 -1565.779910 -1575.350677 -1584.240597 -1456.543143
123766  gdb_123767              C1CC(O1)C1=NOC=C1       4.87109    1.043150    0.968750   2.8574   70.35 -0.2573 -0.0146  0.2427  1210.3466  0.125525 -437.855694 -437.848242 -437.847298 -437.889177  26.959 -1606.505871 -1616.050283 -1624.940203 -1497.754169
123767  gdb_123768              C1CC(O1)C1=NOC=N1       4.72898    1.118810    1.007930   1.0673   65.70 -0.2584 -0.0321  0.2263  1153.0255  0.114132 -453.917306 -453.910002 -453.909058 -453.950879  25.712 -1496.563784 -1505.311887 -1513.608811 -1394.245932
123768  gdb_123769              C1CC(O1)C1=NON=C1       4.86790    1.056780    0.969580   3.9507   66.40 -0.2712 -0.0479  0.2233  1186.8155  0.113518 -453.879444 -453.872134 -453.871190 -453.912747  26.009 -1472.805039 -1481.549377 -1489.846301 -1370.317759
123769  gdb_123770              C1CC(O1)C1=NON=N1       4.87331    1.090760    1.001590   3.3410   62.69 -0.2722 -0.0772  0.1950  1146.8424  0.101098 -469.920471 -469.913199 -469.912255 -469.953994  25.385 -1349.945679 -1357.824682 -1365.528610 -1253.973825
123770  gdb_123771                c1cnn2c1CC23CC3       4.06799    1.421430    1.159730   2.8546   80.35 -0.2294  0.0330  0.2623  1057.7170  0.138362 -380.838434 -380.831355 -380.830410 -380.870178  27.749 -1720.079980 -1730.747633 -1740.229922 -1603.755499
123771  gdb_123772            c1c2n(nn1)C3(C2)CC3       4.17012    1.409300    1.159620   5.2422   76.24 -0.2496  0.0095  0.2591  1039.4550  0.126246 -396.872599 -396.865680 -396.864736 -396.904093  26.830 -1592.914654 -1602.793528 -1611.683448 -1482.810670
123772  gdb_123773            c1nc2n(n1)C3(C2)CC3       4.20688    1.417420    1.168130   3.8353   75.31 -0.2476  0.0201  0.2677  1034.6243  0.126802 -396.896436 -396.889493 -396.888548 -396.928202  26.628 -1607.872586 -1617.736400 -1626.625692 -1497.939284
123773  gdb_123774              c1cnn2c1C3(C2)CC3       4.32444    1.325570    1.112100   3.1689   80.63 -0.2267  0.0320  0.2587  1090.7426  0.138686 -380.836777 -380.829669 -380.828725 -380.868615  27.603 -1719.040198 -1729.689653 -1739.172569 -1602.774703
123774  gdb_123775              c1nc2n(n1)CC23CC3       4.34848    1.361530    1.138780   3.8461   75.77 -0.2457  0.0197  0.2655  1055.7832  0.127198 -396.895746 -396.888752 -396.887808 -396.927698  26.449 -1607.439605 -1617.271416 -1626.161336 -1497.623020
123775  gdb_123776              c1c2n(nn1)CC23CC3       4.42611    1.317150    1.112680   5.4887   76.53 -0.2440  0.0095  0.2535  1071.3821  0.126583 -396.871076 -396.864148 -396.863204 -396.902602  26.709 -1591.958958 -1601.832184 -1610.722104 -1481.875054
123776  gdb_123777                c1c(nncn1)C2CC2       4.50077    1.160090    0.994690   3.1762   78.34 -0.2334 -0.0681  0.1653  1172.4374  0.126392 -396.925413 -396.918207 -396.917263 -396.957612  27.166 -1626.055914 -1635.754693 -1644.644613 -1516.394324
123777  gdb_123778                c1c(ncnn1)C2CC2       4.55631    1.149320    0.989160   3.8788   78.50 -0.2338 -0.0637  0.1701  1175.4766  0.126511 -396.927359 -396.920163 -396.919219 -396.959559  27.110 -1627.277047 -1636.982101 -1645.872021 -1517.616084
123778  gdb_123779                c1c(nnnn1)C2CC2       4.63823    1.151160    0.994310   5.8016   74.86 -0.2515 -0.0832  0.1683  1154.3532  0.112792 -412.921339 -412.914010 -412.913066 -412.953790  27.051 -1474.895271 -1483.627686 -1491.924610 -1371.769187
123779  gdb_123780                c1cnnc(n1)C2CC2       4.47100    1.210540    1.029270   1.7766   79.27 -0.2316 -0.0674  0.1643  1145.9895  0.126407 -396.929923 -396.922743 -396.921799 -396.962095  27.114 -1628.885980 -1638.601074 -1647.490994 -1519.207447
123780  gdb_123781                c1nc(nnn1)C2CC2       4.62039    1.209790    1.036130   3.2744   75.08 -0.2485 -0.0845  0.1640  1121.0006  0.113895 -412.956821 -412.949628 -412.948684 -412.989059  26.545 -1497.160545 -1505.978302 -1514.275226 -1393.900802
123781  gdb_123782            c1[nH]c(=NC2CC2)on1       4.51411    1.137650    0.979490   3.3343   73.53 -0.2085 -0.0001  0.2083  1184.8903  0.125155 -434.030538 -434.022740 -434.021796 -434.063350  29.147 -1555.346945 -1564.673611 -1573.563531 -1445.813994
123782  gdb_123783           C1CC1N=c2[nH]nn[nH]2       5.47879    0.968250    0.865660   1.0190   73.37 -0.2135 -0.0208  0.1927  1298.2513  0.125167 -430.193614 -430.185480 -430.184536 -430.227644  29.555 -1496.803493 -1505.918689 -1514.808609 -1387.674658
123783  gdb_123784               c1noc(=NC2CC2)o1       4.62162    1.140790    0.986730   1.1190   69.09 -0.2335 -0.0165  0.2171  1164.4635  0.112782 -453.900446 -453.892989 -453.892045 -453.933092  27.555 -1485.983983 -1494.636077 -1502.933001 -1383.084429
123784  gdb_123785                 C1CC1N=c2onno2       6.23826    0.883530    0.824520   1.6601   68.54 -0.2517 -0.0678  0.1839  1342.6634  0.099517 -469.909998 -469.902467 -469.901523 -469.943072  27.149 -1343.373777 -1351.090255 -1358.794183 -1247.120172
123785  gdb_123786               c1cn[nH]c1NC2CC2       5.21980    0.970310    0.847560   3.8284   79.21 -0.1943  0.0465  0.2407  1346.8384  0.150404 -398.125129 -398.117117 -398.116173 -398.158371  30.512 -1751.036882 -1762.006994 -1772.082906 -1628.658821
123786  gdb_123787                  c1cnoc1NC2CC2       5.26947    0.990330    0.866430   3.8594   76.70 -0.2075  0.0170  0.2245  1314.0990  0.137099 -417.981535 -417.973633 -417.972689 -418.014947  29.587 -1673.201293 -1683.351878 -1692.834794 -1557.667473
123787  gdb_123788             c1c([nH]nn1)NC2CC2       5.42218    0.933740    0.832240   5.7092   75.08 -0.2136  0.0167  0.2303  1349.3922  0.138144 -414.159898 -414.152004 -414.151060 -414.193123  29.601 -1624.250571 -1634.405549 -1643.888465 -1508.239217
123788  gdb_123789                c1c(onn1)NC2CC2       5.47858    0.968740    0.857050   5.2713   73.71 -0.2221 -0.0116  0.2105  1304.8568  0.124196 -434.025159 -434.017113 -434.016169 -434.058661  29.590 -1551.971574 -1561.142618 -1570.032538 -1442.871604
123789  gdb_123790             c1c(cn[nH]1)NC2CC2       5.00552    0.943410    0.847600   2.6590   78.59 -0.1838  0.0315  0.2153  1357.8376  0.149819 -398.116637 -398.108358 -398.107413 -398.150452  31.136 -1745.708075 -1756.510643 -1766.585927 -1623.689578
123790  gdb_123791             c1c(nn[nH]1)NC2CC2       5.50803    0.933560    0.826320   4.0175   75.16 -0.2035  0.0069  0.2104  1354.9697  0.138301 -414.163260 -414.155434 -414.154490 -414.196458  29.450 -1626.360256 -1636.557905 -1646.040821 -1510.331959
123791  gdb_123792                c1c(con1)NC2CC2       5.10189    0.937460    0.840130   4.2525   74.52 -0.2044 -0.0005  0.2039  1346.5845  0.136674 -417.968408 -417.960310 -417.959366 -418.002178  29.998 -1664.963982 -1674.991576 -1684.474492 -1549.654811
123792  gdb_123793                c1c(nno1)NC2CC2       5.48995    0.933150    0.827270   4.4066   71.44 -0.2208 -0.0310  0.1898  1337.6888  0.124889 -434.017406 -434.009695 -434.008751 -434.050580  28.677 -1547.106497 -1556.487756 -1565.377676 -1437.800704
123793  gdb_123794             c1nc([nH]n1)NC2CC2       5.36445    0.987280    0.864550   4.1995   74.42 -0.2153  0.0358  0.2511  1308.8072  0.139182 -414.195148 -414.187356 -414.186411 -414.228160  29.185 -1646.370263 -1656.589247 -1666.071536 -1530.225250
123794  gdb_123795                c1nc(on1)NC2CC2       5.37721    1.010460    0.886940   3.3538   71.60 -0.2340  0.0069  0.2410  1273.6761  0.126008 -434.052796 -434.045119 -434.044175 -434.085971  28.223 -1569.314040 -1578.716635 -1587.606555 -1460.008875
123795  gdb_123796               c1c[nH]nc1NC2CC2       5.36138    0.937760    0.824950   1.4416   79.10 -0.1919  0.0344  0.2262  1375.8281  0.150304 -398.127874 -398.119844 -398.118900 -398.161189  30.596 -1752.759394 -1763.718211 -1773.794123 -1630.427142
123796  gdb_123797             c1[nH]nc(n1)NC2CC2       5.48303    0.964030    0.852750   1.6335   74.82 -0.2048  0.0213  0.2261  1330.4087  0.138987 -414.194010 -414.186190 -414.185246 -414.227126  29.309 -1645.656158 -1655.857572 -1665.340488 -1529.576405
123797  gdb_123798             c1c(n[nH]n1)NC2CC2       5.44205    0.944330    0.832880   1.4692   74.87 -0.2079  0.0071  0.2150  1345.9694  0.138899 -414.169319 -414.161471 -414.160527 -414.202574  29.301 -1630.162333 -1640.346177 -1649.829093 -1514.169804
123798  gdb_123799               C1CC1Nc2n[nH]nn2       5.56710    0.971560    0.859520   2.1094   71.30 -0.2241 -0.0164  0.2077  1301.7379  0.126781 -430.211384 -430.203686 -430.202742 -430.244629  28.292 -1507.954328 -1517.343117 -1526.233037 -1398.332898
123799  gdb_123800                  c1conc1NC2CC2       5.40168    0.936820    0.824960   3.2957   75.15 -0.2196  0.0041  0.2237  1356.5318  0.137384 -417.979963 -417.972182 -417.971237 -418.013166  29.317 -1672.214849 -1682.441363 -1691.923651 -1556.549880
123800  gdb_123801                c1nc(no1)NC2CC2       5.51734    0.963260    0.854720   1.6966   70.98 -0.2312 -0.0095  0.2217  1311.8284  0.125957 -434.048382 -434.040735 -434.039791 -434.081478  28.238 -1566.544216 -1575.965636 -1584.855556 -1457.189477
123801  gdb_123802                c1c(non1)NC2CC2       5.39447    0.945560    0.832210   4.8254   71.36 -0.2363 -0.0313  0.2051  1328.8139  0.125290 -434.003672 -433.996007 -433.995063 -434.036831  28.423 -1538.488288 -1547.898413 -1556.788333 -1429.173083
123802  gdb_123803                  C1CC1Nc2nnon2       5.62154    0.955640    0.851470   3.9931   67.87 -0.2491 -0.0570  0.1921  1297.3269  0.112953 -450.050648 -450.043032 -450.042088 -450.083804  27.791 -1419.361980 -1427.913672 -1436.210596 -1316.422266
123803  gdb_123804               c1cn[nH]c1OC2CC2       3.90788    1.136310    1.085520   2.5761   73.22 -0.2318  0.0263  0.2581  1159.8242  0.137524 -417.992596 -417.984793 -417.983848 -418.026142  29.255 -1680.142170 -1690.354879 -1699.837167 -1564.692436
123804  gdb_123805                  c1cnoc1OC2CC2       5.35441    1.012260    0.904360   2.3782   72.15 -0.2286  0.0076  0.2361  1267.7671  0.124350 -437.853532 -437.845869 -437.844925 -437.886981  28.319 -1605.149197 -1614.561204 -1623.451124 -1496.376159
123805  gdb_123806                c1c(onn1)OC2CC2       5.62225    0.985260    0.889050   4.0389   69.29 -0.2437 -0.0242  0.2196  1263.7455  0.111325 -453.895015 -453.887174 -453.886230 -453.928577  28.362 -1482.575981 -1490.987112 -1499.284036 -1380.251226
123806  gdb_123807             c1c(cn[nH]1)OC2CC2       5.32570    0.964630    0.856560   1.1689   74.62 -0.2091  0.0243  0.2333  1325.0417  0.137564 -417.992836 -417.985025 -417.984081 -418.026117  29.425 -1680.292772 -1690.500461 -1699.983377 -1564.676749
123807  gdb_123808             c1c(nn[nH]1)OC2CC2       5.50657    0.978120    0.882300   2.8162   71.48 -0.2233 -0.0009  0.2224  1289.4661  0.125450 -434.035232 -434.027586 -434.026641 -434.068544  28.360 -1558.292472 -1567.714520 -1576.603812 -1449.073276
123808  gdb_123809                c1c(con1)OC2CC2       5.38483    0.959080    0.854780   3.7538   70.56 -0.2331 -0.0087  0.2244  1310.5682  0.124431 -437.842802 -437.835219 -437.834275 -437.875863  28.262 -1598.416025 -1607.878233 -1616.768153 -1489.399514
123809  gdb_123810                c1c(nno1)OC2CC2       5.47968    0.976910    0.883360   2.9235   67.90 -0.2414 -0.0401  0.2013  1271.7285  0.111902 -453.887658 -453.880084 -453.879140 -453.921173  27.653 -1477.959398 -1486.538073 -1494.834997 -1375.605150
123810  gdb_123811                c1nc(on1)OC2CC2       5.51979    1.031320    0.923770   2.4681   67.22 -0.2617 -0.0062  0.2556  1230.1442  0.113154 -453.920180 -453.912753 -453.911808 -453.953335  26.955 -1498.367245 -1507.038165 -1515.334461 -1395.787094
123811  gdb_123812               c1c[nH]nc1OC2CC2       5.38688    0.979570    0.878370   1.8586   74.96 -0.2145  0.0297  0.2442  1312.7521  0.137422 -418.002198 -417.994346 -417.993402 -418.035422  29.592 -1686.167511 -1696.349472 -1705.832388 -1570.515720
123812  gdb_123813             c1[nH]nc(n1)OC2CC2       5.53455    1.000010    0.898810   2.9716   70.53 -0.2323  0.0127  0.2450  1272.4260  0.126259 -434.065976 -434.058412 -434.057468 -434.098969  28.049 -1577.584609 -1587.058112 -1595.948032 -1468.165237
123813  gdb_123814             c1c(n[nH]n1)OC2CC2       5.57671    0.973860    0.878490   1.3408   70.79 -0.2313  0.0011  0.2324  1291.6241  0.126038 -434.042080 -434.034424 -434.033480 -434.075259  28.241 -1562.589654 -1572.005426 -1580.895346 -1453.286999
123814  gdb_123815               C1CC1Oc2n[nH]nn2       5.64865    0.999380    0.902840   0.5968   67.07 -0.2530 -0.0262  0.2268  1249.9916  0.114098 -450.082479 -450.075059 -450.074115 -450.115565  26.980 -1439.336219 -1448.010903 -1456.307827 -1336.352579
123815  gdb_123816                  c1conc1OC2CC2       5.46338    0.976290    0.876450   1.6718   71.26 -0.2476 -0.0015  0.2461  1297.5654  0.124551 -437.853115 -437.845559 -437.844614 -437.886109  28.233 -1604.887525 -1614.366676 -1623.255969 -1495.828971
123816  gdb_123817                c1nc(no1)OC2CC2       5.61948    0.995140    0.895800   0.4826   66.85 -0.2625 -0.0199  0.2425  1258.6560  0.113253 -453.918355 -453.911000 -453.910056 -453.951223  26.903 -1497.222041 -1505.938141 -1514.235065 -1394.461795
123817  gdb_123818                c1c(non1)OC2CC2       5.61469    0.966930    0.872600   3.4069   67.48 -0.2647 -0.0383  0.2264  1282.4790  0.112411 -453.875422 -453.867976 -453.867032 -453.908423  27.328 -1470.281197 -1478.940194 -1487.237118 -1367.604410
123818  gdb_123819                  C1CC1Oc2nnon2       5.71066    0.987590    0.892220   3.5193   63.80 -0.2811 -0.0677  0.2134  1244.6273  0.100164 -469.919155 -469.911817 -469.910873 -469.952116  26.517 -1349.119877 -1356.957465 -1364.661393 -1252.795363
123819  gdb_123820            C1Cc2c(nn[nH]2)C=C1       3.65417    1.584220    1.133970   4.8565   77.31 -0.2138 -0.0145  0.1993  1021.7743  0.128620 -396.950594 -396.943973 -396.943028 -396.981549  26.314 -1641.857218 -1651.923090 -1660.812383 -1531.415007
123820  gdb_123821               C1Cc2c(nno2)C=C1       3.64325    1.598550    1.139610   4.3646   74.03 -0.2256 -0.0389  0.1867  1003.9696  0.114630 -416.808513 -416.801815 -416.800870 -416.839553  26.218 -1564.971050 -1574.100051 -1582.396348 -1461.319741
123821  gdb_123822            c1c2c([nH]n1)CCC=C2       3.63470    1.546460    1.114430   2.6323   81.32 -0.2006 -0.0034  0.1973  1051.6565  0.140866 -380.914198 -380.907431 -380.906487 -380.945225  27.237 -1767.622572 -1778.486008 -1787.968924 -1650.848167
123822  gdb_123823               c1c2c(on1)CCC=C2       3.64865    1.561990    1.122350   3.2973   77.07 -0.2165 -0.0232  0.1933  1032.0668  0.127520 -400.765472 -400.758845 -400.757901 -400.796475  26.321 -1686.566607 -1696.629341 -1705.519261 -1576.514706
123823  gdb_123824                  C1CNCc2c1onn2       3.49176    1.547540    1.116940   3.8048   70.17 -0.2429 -0.0342  0.2087  1031.1397  0.127501 -434.051064 -434.044204 -434.043260 -434.082383  26.834 -1568.227195 -1578.142464 -1587.032384 -1457.757373
123824  gdb_123825             c1c2c([nH]n1)CCOC2       3.57887    1.506850    1.100180   2.3009   73.77 -0.2292  0.0224  0.2516  1055.9054  0.140667 -418.032836 -418.025948 -418.025003 -418.064136  27.146 -1705.393132 -1716.180012 -1725.662300 -1588.534013
123825  gdb_123826                c1c2c(on1)CCOC2       3.59503    1.521850    1.109540   2.5002   70.22 -0.2480 -0.0101  0.2379  1035.3586  0.127429 -437.884834 -437.878131 -437.877186 -437.916041  26.136 -1624.791483 -1634.805900 -1643.695192 -1514.611571
123826  gdb_123827               C1COCc2c1[nH]nn2       3.59575    1.547290    1.123300   4.4731   70.06 -0.2452 -0.0016  0.2436  1023.6576  0.128428 -434.069578 -434.062856 -434.061912 -434.100764  26.212 -1579.844896 -1589.846762 -1598.736682 -1469.291616
123827  gdb_123828                  C1COCc2c1onn2       3.58980    1.561720    1.130230   3.5630   66.92 -0.2613 -0.0388  0.2224  1005.0279  0.114668 -453.927003 -453.920288 -453.919343 -453.958202  25.884 -1502.648739 -1511.766445 -1520.062741 -1398.841180
123828  gdb_123829             c1c2c([nH]n1)COCC2       3.57249    1.507720    1.099970   1.6117   73.71 -0.2294  0.0217  0.2511  1056.3200  0.140569 -418.031337 -418.024432 -418.023488 -418.062646  27.195 -1704.452496 -1715.228708 -1724.711624 -1587.599025
123829  gdb_123830               C1COCc2c1nn[nH]2       3.59595    1.545070    1.121970   3.6199   70.08 -0.2451 -0.0020  0.2431  1024.3426  0.128339 -434.068631 -434.061895 -434.060951 -434.099829  26.257 -1579.250645 -1589.243726 -1598.133646 -1468.704895
123830  gdb_123831                c1c2c(on1)COCC2       3.58534    1.524810    1.110240   2.9093   70.15 -0.2482 -0.0107  0.2375  1035.4560  0.127347 -437.883376 -437.876666 -437.875722 -437.914576  26.174 -1623.876575 -1633.886599 -1642.776519 -1513.692270
123831  gdb_123832                  C1COCc2c1nno2       3.58369    1.560870    1.129150   3.3024   67.02 -0.2604 -0.0393  0.2210  1005.8032  0.114502 -453.926601 -453.919845 -453.918901 -453.957807  26.034 -1502.396481 -1511.488458 -1519.785382 -1398.593314
123832  gdb_123833            c1c2c([nH]n1)C=CCC2       3.62995    1.548090    1.115470   2.4199   82.31 -0.2038 -0.0196  0.1843  1051.1302  0.140836 -380.914078 -380.907306 -380.906361 -380.945097  27.271 -1767.547271 -1778.407569 -1787.889858 -1650.767846
123833  gdb_123834            C1Cc2c([nH]nn2)C=C1       3.64967    1.587620    1.136490   4.4403   78.11 -0.2171 -0.0326  0.1845  1020.0859  0.128582 -396.951131 -396.944508 -396.943564 -396.982078  26.351 -1642.194191 -1652.258807 -1661.148727 -1531.746959
123834  gdb_123835               c1c2c(on1)C=CCC2       3.64328    1.563910    1.123350   3.8327   78.36 -0.2194 -0.0404  0.1790  1031.7785  0.127624 -400.765479 -400.758876 -400.757932 -400.796449  26.238 -1686.571000 -1696.648794 -1705.538714 -1576.498391
123835  gdb_123836               C1Cc2c(onn2)C=C1       3.63941    1.603880    1.142360   4.7175   74.73 -0.2321 -0.0572  0.1749  1002.2630  0.114904 -416.808462 -416.801849 -416.800904 -416.839440  25.948 -1564.939048 -1574.121387 -1582.417683 -1461.248833
123836  gdb_123837                 c1cnn2c1CCC=C2       3.66932    1.629010    1.162600   2.5920   82.34 -0.2171 -0.0132  0.2039  1022.8623  0.140524 -380.914545 -380.907890 -380.906946 -380.945509  26.779 -1767.840318 -1778.774034 -1788.256950 -1651.026380
123837  gdb_123838                c1c2c(cnn1)CCC2       3.74416    1.497250    1.098780   4.9035   80.00 -0.2235 -0.0356  0.1879  1066.9527  0.140014 -380.911307 -380.904611 -380.903667 -380.942421  26.512 -1765.808443 -1776.716432 -1786.199348 -1649.088632
123838  gdb_123839               c1c2n(nn1)C=CCC2       3.74781    1.623310    1.167230   4.9939   77.61 -0.2422 -0.0316  0.2106  1001.7724  0.128468 -396.949649 -396.943124 -396.942179 -396.980562  25.826 -1641.264222 -1651.390335 -1660.279627 -1530.795655
123839  gdb_123840            c1c2c(n[nH]1)C=CCC2       3.59797    1.566530    1.122350   2.2736   81.95 -0.2071 -0.0043  0.2028  1047.6080  0.140720 -380.915488 -380.908710 -380.907766 -380.946469  27.427 -1768.432059 -1779.288592 -1788.771508 -1651.628788
123840  gdb_123841             c1c2c(n[nH]1)COCC2       3.54588    1.528290    1.108770   2.9438   73.76 -0.2341  0.0193  0.2533  1051.2103  0.140444 -418.033227 -418.026343 -418.025399 -418.064478  27.321 -1705.638488 -1716.427878 -1725.910794 -1588.748622
123841  gdb_123842               c1c2c(no1)C=CCC2       3.61117    1.562460    1.121550   3.7231   77.42 -0.2382 -0.0293  0.2089  1032.4704  0.127751 -400.766136 -400.759575 -400.758631 -400.797042  26.249 -1686.983273 -1697.087423 -1705.977343 -1576.870504
123842  gdb_123843                c1c2c(no1)COCC2       3.56590    1.522340    1.107680   3.1614   69.77 -0.2542 -0.0134  0.2408  1036.1526  0.127354 -437.883280 -437.876593 -437.875649 -437.914451  26.239 -1623.816334 -1633.840791 -1642.730711 -1513.613831
123843  gdb_123844               c1nc2n(n1)C=CCC2       3.71191    1.668530    1.185330   3.2055   76.66 -0.2324 -0.0264  0.2060   991.2068  0.129062 -396.977183 -396.970684 -396.969740 -397.008087  25.618 -1658.542055 -1668.684483 -1677.574403 -1548.067841
123844  gdb_123845            c1c2c(n[nH]1)CCC=C2       3.59924    1.567590    1.123670   1.6975   82.12 -0.2029  0.0001  0.2029  1046.5147  0.140640 -380.916414 -380.909627 -380.908683 -380.947398  27.495 -1769.013132 -1779.864018 -1789.346934 -1652.211744
123845  gdb_123846             c1c2c(n[nH]1)CCOC2       3.55209    1.525210    1.107720   2.2608   73.80 -0.2345  0.0194  0.2539  1051.4851  0.140440 -418.033540 -418.026651 -418.025707 -418.064806  27.324 -1705.834898 -1716.621151 -1726.104067 -1588.954444
123846  gdb_123847            C1Cc2c(n[nH]n2)C=C1       3.62629    1.608950    1.145210   0.9490   77.49 -0.2203 -0.0191  0.2011  1015.2210  0.129121 -396.958684 -396.952072 -396.951128 -396.989593  26.273 -1646.933766 -1657.005285 -1665.895205 -1536.462689
123847  gdb_123848               C1COCc2c1n[nH]n2       3.57654    1.569000    1.133130   0.9256   69.66 -0.2546 -0.0067  0.2479  1017.7209  0.128904 -434.076399 -434.069707 -434.068763 -434.107531  26.120 -1584.125135 -1594.145826 -1603.035746 -1473.537969
123848  gdb_123849               c1c2c(no1)CCC=C2       3.61514    1.562630    1.122770   3.1074   77.88 -0.2250 -0.0211  0.2039  1031.4781  0.127638 -400.767501 -400.760929 -400.759985 -400.798404  26.341 -1687.839823 -1697.937070 -1706.826990 -1577.725171
123849  gdb_123850                c1c2c(no1)CCOC2       3.57138    1.519500    1.106730   2.3851   69.80 -0.2549 -0.0132  0.2417  1036.3501  0.127354 -437.883680 -437.876986 -437.876042 -437.914874  26.239 -1624.067338 -1634.087402 -1642.977322 -1513.879268
123850  gdb_123851               C1Cc2c(non2)C=C1       3.61108    1.604280    1.141570   4.6860   73.61 -0.2526 -0.0502  0.2025  1003.2601  0.115523 -416.793530 -416.787081 -416.786137 -416.824383  25.476 -1555.569083 -1564.854334 -1573.151258 -1451.800430
123851  gdb_123852                  C1CNCc2c1non2       3.47187    1.546690    1.115240   3.6697   69.32 -0.2467 -0.0414  0.2053  1032.5032  0.127928 -434.033604 -434.026876 -434.025932 -434.064852  26.429 -1557.270888 -1567.268988 -1576.158908 -1446.756512
123852  gdb_123853                  C1COCc2c1non2       3.56806    1.562970    1.129480   3.4493   66.03 -0.2819 -0.0460  0.2360  1005.7425  0.115132 -453.909850 -453.903284 -453.902340 -453.940946  25.454 -1491.885077 -1501.096282 -1509.393206 -1388.012885
123853  gdb_123854              C1CC2C1N1N=CC=C21       3.93416    1.572570    1.346470   2.9800   78.06 -0.2334  0.0243  0.2578   965.4912  0.139942 -380.840660 -380.834160 -380.833216 -380.871721  25.922 -1721.476815 -1732.507796 -1741.990712 -1604.723746
123854  gdb_123855              C1CC2C1N1N=CN=C21       3.96976    1.613390    1.388120   3.6877   72.97 -0.2543  0.0091  0.2634   930.6188  0.128451 -396.899562 -396.893218 -396.892274 -396.930542  24.772 -1609.834179 -1620.073871 -1628.963791 -1499.407655
123855  gdb_123856              C1CC2C1N1N=NC=C21       4.14835    1.529570    1.315390   5.3357   74.16 -0.2495  0.0055  0.2550   959.4824  0.127707 -396.874302 -396.867887 -396.866943 -396.905351  25.124 -1593.983302 -1604.178440 -1613.068360 -1483.600076
123856  gdb_123857             c1c2c([nH]n1)CCCC2       3.37237    1.488970    1.077810   2.7218   80.78 -0.2206  0.0291  0.2497  1111.8586  0.164682 -382.120342 -382.113215 -382.112271 -382.151777  28.733 -1896.637167 -1909.051805 -1919.720713 -1766.747824
123857  gdb_123858             C1CCc2c([nH]nn2)C1       3.38948    1.526920    1.099210   4.6959   77.02 -0.2361  0.0059  0.2419  1079.4359  0.152500 -398.158605 -398.151648 -398.150703 -398.189932  27.782 -1772.043373 -1783.675507 -1793.750792 -1648.463633
123858  gdb_123859                c1c2c(on1)CCCC2       3.38612    1.504580    1.087130   3.6376   77.14 -0.2389 -0.0025  0.2365  1090.9012  0.151498 -401.973586 -401.966651 -401.965706 -402.004928  27.700 -1816.817395 -1828.463962 -1838.539247 -1693.607258
123859  gdb_123860                C1CCc2c(nno2)C1       3.38560    1.541820    1.106290   4.4925   73.78 -0.2519 -0.0303  0.2216  1060.3265  0.138815 -418.017389 -418.010457 -418.009513 -418.048712  27.396 -1695.700000 -1706.459270 -1715.942186 -1578.855315
123860  gdb_123861                  c1cnn2c1CCCC2       3.41873    1.563600    1.121430   2.9538   81.45 -0.2247  0.0293  0.2539  1082.4478  0.164566 -382.119497 -382.112465 -382.111520 -382.150939  28.164 -1896.106922 -1908.581174 -1919.249454 -1766.221972
123861  gdb_123862                c1c2n(nn1)CCCC2       3.48727    1.557570    1.125570   5.3563   77.08 -0.2410  0.0088  0.2498  1061.1125  0.152562 -398.156110 -398.149216 -398.148272 -398.187488  27.214 -1770.477738 -1782.149405 -1792.225317 -1646.930001
123862  gdb_123863                c1nc2n(n1)CCCC2       3.45145    1.602290    1.144780   3.7635   76.51 -0.2468  0.0175  0.2643  1049.3515  0.153254 -398.184662 -398.177816 -398.176872 -398.215990  26.950 -1788.394375 -1800.096163 -1810.172075 -1664.815262
123863  gdb_123864             c1c2c(n[nH]1)CCCC2       3.35003    1.505140    1.084330   1.9234   80.86 -0.2262  0.0261  0.2523  1107.9972  0.164440 -382.120484 -382.113353 -382.112408 -382.151901  28.914 -1896.726274 -1909.138402 -1919.806682 -1766.825636
123864  gdb_123865             C1CCc2c(n[nH]n2)C1       3.37385    1.546250    1.107920   0.8733   76.64 -0.2453  0.0009  0.2462  1073.9984  0.152968 -398.164995 -398.158061 -398.157117 -398.196291  27.689 -1776.053155 -1787.699722 -1797.775634 -1652.453963
123865  gdb_123866                c1c2c(no1)CCCC2       3.36763    1.499180    1.083090   3.4264   76.72 -0.2470 -0.0059  0.2411  1092.8798  0.151389 -401.971647 -401.964706 -401.963762 -402.003011  27.822 -1815.600655 -1827.243457 -1837.319369 -1692.404323
123866  gdb_123867                C1CCc2c(non2)C1       3.36782    1.539300    1.103810   4.4635   72.85 -0.2869 -0.0378  0.2492  1062.2149  0.139229 -417.999508 -417.992689 -417.991745 -418.030801  27.014 -1684.479512 -1695.309690 -1704.792606 -1567.616001
123867  gdb_123868               c1cn[nH]c1N2CCC2       5.02126    1.077850    0.916610   3.9290   79.82 -0.1914  0.0427  0.2340  1257.7556  0.150829 -398.124145 -398.116336 -398.115392 -398.157198  29.126 -1750.419413 -1761.516909 -1771.592821 -1627.922753
123868  gdb_123869                  c1cnoc1N2CCC2       5.09317    1.095040    0.927250   4.2797   77.57 -0.2032  0.0158  0.2190  1233.0432  0.137846 -417.982314 -417.974708 -417.973764 -418.015184  27.998 -1673.690122 -1684.026451 -1693.509367 -1557.816193
123869  gdb_123870             c1c([nH]nn1)N2CCC2       5.15232    1.070410    0.915000   6.1053   76.20 -0.2069  0.0180  0.2250  1239.5506  0.138691 -414.160062 -414.152413 -414.151469 -414.193058  28.118 -1624.353482 -1634.662200 -1644.145116 -1508.198429
123870  gdb_123871                c1c(onn1)N2CCC2       5.25738    1.075760    0.915720   5.7836   74.79 -0.2171 -0.0116  0.2055  1223.7695  0.124905 -434.025998 -434.018205 -434.017261 -434.059077  28.025 -1552.498054 -1561.827858 -1570.717778 -1443.132648
123871  gdb_123872             c1c(cn[nH]1)N2CCC2       5.03077    1.052230    0.898060   2.6379   79.40 -0.1844  0.0311  0.2155  1274.9735  0.150847 -398.119433 -398.111698 -398.110754 -398.152333  29.078 -1747.462590 -1758.606523 -1768.682435 -1624.869922
123872  gdb_123873             c1c(nn[nH]1)N2CCC2       5.11646    1.086220    0.924940   4.0012   76.08 -0.1964  0.0074  0.2037  1231.9923  0.138866 -414.161481 -414.153932 -414.152988 -414.194216  28.011 -1625.243917 -1635.615386 -1645.098302 -1508.925084
123873  gdb_123874                c1c(con1)N2CCC2       5.06968    1.044620    0.893620   4.2904   75.51 -0.2039 -0.0027  0.2012  1263.0586  0.137786 -417.969712 -417.962190 -417.961246 -418.002548  27.879 -1665.782254 -1676.171293 -1685.654209 -1549.886989
123874  gdb_123875                c1c(nno1)N2CCC2       5.13570    1.078340    0.919290   4.5120   72.38 -0.2130 -0.0304  0.1826  1220.9916  0.125503 -434.015590 -434.008152 -434.007208 -434.048352  27.210 -1545.966940 -1555.519510 -1564.409430 -1436.402614
123875  gdb_123876             c1nc([nH]n1)N2CCC2       5.12824    1.108670    0.941140   4.1760   75.30 -0.2099  0.0333  0.2431  1216.9437  0.139653 -414.193167 -414.185547 -414.184603 -414.226019  27.831 -1645.127168 -1655.454083 -1664.936999 -1528.881753
123876  gdb_123877                c1nc(on1)N2CCC2       5.23173    1.117850    0.944920   3.8941   72.78 -0.2265  0.0067  0.2333  1199.0812  0.126709 -434.052653 -434.045192 -434.044248 -434.085511  26.717 -1569.224306 -1578.762443 -1587.652363 -1459.720221
123877  gdb_123878               c1c[nH]nc1N2CCC2       4.98768    1.091120    0.924430   1.4275   79.74 -0.1861  0.0357  0.2217  1251.7865  0.150801 -398.127036 -398.119272 -398.118328 -398.159844  29.197 -1752.233541 -1763.359276 -1773.435188 -1629.583142
123878  gdb_123879             c1[nH]nc(n1)N2CCC2       5.09807    1.120780    0.947450   1.5417   75.54 -0.1973  0.0213  0.2186  1212.0264  0.139651 -414.193175 -414.185637 -414.184693 -414.225839  27.773 -1645.132188 -1655.510559 -1664.993475 -1528.768801
123879  gdb_123880             c1c(n[nH]n1)N2CCC2       5.13808    1.084390    0.923660   1.7415   75.59 -0.2012  0.0083  0.2095  1232.5898  0.139481 -414.168377 -414.160806 -414.159862 -414.201127  27.847 -1629.571220 -1639.928883 -1649.411799 -1513.261799
123880  gdb_123881             C1CN(C1)c2n[nH]nn2       5.23696    1.113500    0.945880   2.4582   71.92 -0.2165 -0.0147  0.2017  1195.0322  0.127523 -430.211543 -430.204144 -430.203200 -430.244198  26.745 -1508.054102 -1517.630517 -1526.520437 -1398.062442
123881  gdb_123882                  c1conc1N2CCC2       5.07088    1.080460    0.917680   3.3325   75.91 -0.2120  0.0059  0.2179  1241.4130  0.137935 -417.979391 -417.971867 -417.970923 -418.012090  27.911 -1671.855913 -1682.243697 -1691.726613 -1555.874680
123882  gdb_123883                c1nc(no1)N2CCC2       5.19156    1.106940    0.938420   2.1610   71.75 -0.2217 -0.0093  0.2124  1203.7829  0.126668 -434.047310 -434.039925 -434.038981 -434.079993  26.679 -1565.871526 -1575.457353 -1584.347273 -1456.257626
123883  gdb_123884                c1c(non1)N2CCC2       5.16708    1.072330    0.914160   4.9747   72.17 -0.2279 -0.0295  0.1983  1226.5171  0.125883 -434.003144 -433.995732 -433.994788 -434.035850  26.983 -1538.156963 -1547.725848 -1556.615768 -1428.557496
123884  gdb_123885                C1CN(C1)c2nnon2       5.25222    1.101030    0.935620   4.4306   68.68 -0.2391 -0.0557  0.1833  1189.4588  0.113709 -450.049776 -450.042428 -450.041484 -450.082513  26.217 -1418.814792 -1427.534657 -1435.831581 -1315.612152
123885  gdb_123886                c1c(nncn1)N2CC2       4.54290    1.259040    1.030540   3.2416   76.06 -0.2336 -0.0666  0.1670  1108.4290  0.114669 -412.965343 -412.958268 -412.957323 -412.997465  26.187 -1502.508177 -1511.399980 -1519.696276 -1399.175643
123886  gdb_123887                c1c(ncnn1)N2CC2       4.64898    1.232630    1.013880   4.4737   76.29 -0.2336 -0.0576  0.1760  1119.1694  0.114858 -412.969797 -412.962720 -412.961776 -413.001880  26.115 -1505.303102 -1514.193650 -1522.490574 -1401.946095
123887  gdb_123888                c1c(nnnn1)N2CC2       4.70299    1.239970    1.020740   6.1185   72.84 -0.2508 -0.0793  0.1715  1097.7174  0.101184 -428.962901 -428.955714 -428.954770 -428.995197  26.033 -1352.371629 -1360.303970 -1368.007898 -1255.525655
123888  gdb_123889                c1cnnc(n1)N2CC2       4.55119    1.288610    1.043200   2.4114   76.90 -0.2301 -0.0651  0.1650  1099.4457  0.114710 -412.968737 -412.961674 -412.960730 -413.000768  26.155 -1504.637943 -1513.537275 -1521.834199 -1401.248305
123889  gdb_123890                c1nc(nnn1)N2CC2       4.74599    1.273440    1.040040   4.2755   72.69 -0.2456 -0.0798  0.1658  1082.9354  0.102362 -428.997360 -428.990293 -428.989349 -429.029447  25.525 -1373.994961 -1382.002604 -1389.706532 -1277.017838
123890  gdb_123891                 c1cnn2c1C=CCC2       3.67722    1.631730    1.162890   2.4296   83.18 -0.2136 -0.0240  0.1896  1021.1226  0.140774 -380.916105 -380.909461 -380.908517 -380.947047  26.666 -1768.819232 -1779.759851 -1789.242767 -1651.991489
123891  gdb_123892                  c1cnn2c1COCC2       3.62025    1.584040    1.144760   1.8019   74.33 -0.2336  0.0216  0.2552  1027.7205  0.140480 -418.031021 -418.024223 -418.023279 -418.062336  26.592 -1704.254203 -1715.097559 -1724.580475 -1587.404497
123892  gdb_123893               c1nc2n(n1)CCC=C2       3.71488    1.670820    1.184590   3.6733   77.50 -0.2307 -0.0376  0.1931   990.3482  0.129420 -396.978338 -396.971861 -396.970916 -397.009210  25.440 -1659.266828 -1669.423061 -1678.312354 -1548.772533
123893  gdb_123894                c1nc2n(n1)CCNC2       3.55580    1.610450    1.156560   3.0215   72.72 -0.2440  0.0135  0.2575  1020.2209  0.141968 -414.218468 -414.211711 -414.210767 -414.249770  26.328 -1661.003773 -1671.872229 -1681.355145 -1543.785719
123894  gdb_123895                c1nc2n(n1)CCOC2       3.65442    1.625740    1.170310   2.7946   69.51 -0.2563  0.0094  0.2657   994.5431  0.129114 -434.094775 -434.088164 -434.087220 -434.125956  25.395 -1595.656241 -1605.727760 -1614.617680 -1485.099822
123895  gdb_123896               c1c2n(nn1)CCC=C2       3.75248    1.626640    1.168760   4.9348   78.43 -0.2306 -0.0378  0.1929   999.5559  0.128749 -396.951799 -396.945288 -396.944344 -396.982684  25.711 -1642.613367 -1652.748264 -1661.638184 -1532.127229
123896  gdb_123897                c1c2n(nn1)CCNC2       3.59783    1.563210    1.136200   4.3482   73.32 -0.2459  0.0046  0.2505  1032.1488  0.141297 -414.190206 -414.183402 -414.182458 -414.221562  26.580 -1643.269113 -1654.108076 -1663.590992 -1526.084945
123897  gdb_123898                c1c2n(nn1)CCOC2       3.69958    1.576920    1.149080   4.0871   70.14 -0.2502  0.0005  0.2508  1006.5178  0.128426 -434.066665 -434.060003 -434.059059 -434.097912  25.655 -1578.016963 -1588.056479 -1596.946399 -1467.501960
123898  gdb_123899             c1c2c([nH]n1)NCCC2       3.44831    1.533010    1.104370   3.2669   77.53 -0.1982  0.0359  0.2340  1074.0682  0.153179 -398.160125 -398.153040 -398.152096 -398.191473  28.486 -1772.997187 -1784.549000 -1794.624912 -1649.430624
123899  gdb_123900                c1c2c(on1)NCCC2       3.47224    1.548780    1.114680   4.4485   74.54 -0.2011  0.0156  0.2167  1053.5609  0.139680 -418.017166 -418.010055 -418.009111 -418.048623  27.959 -1695.560066 -1706.207011 -1715.689927 -1578.799466
123900  gdb_123901             C1Cc2c([nH]nn2)NC1       3.46383    1.572360    1.125840   5.1278   73.95 -0.2109  0.0126  0.2235  1042.2764  0.140906 -414.197414 -414.190489 -414.189545 -414.228661  27.607 -1647.792198 -1658.555233 -1668.038149 -1530.539632
123901  gdb_123902              C1CNC2=C(C1)N=NO2       2.77209    1.474290    0.994790   5.0977   77.47 -0.2200 -0.0503  0.1697  1133.2626  0.126164 -434.090543 -434.082513 -434.081569 -434.123503  29.513 -1593.000622 -1602.181707 -1611.071627 -1483.560543
123902  gdb_123903             c1c2c([nH]n1)CCCN2       3.43817    1.532660    1.103360   3.2617   77.62 -0.1907  0.0299  0.2206  1074.4268  0.153138 -398.157173 -398.150090 -398.149146 -398.188525  28.503 -1771.144780 -1782.697848 -1792.773760 -1647.580728
123903  gdb_123904             C1Cc2c(nn[nH]2)NC1       3.46385    1.574290    1.127880   5.0490   74.03 -0.1986  0.0076  0.2062  1041.4220  0.140908 -414.197518 -414.190551 -414.189606 -414.228817  27.683 -1647.857459 -1658.594138 -1668.076427 -1530.637523
123904  gdb_123905                c1c2c(on1)CCCN2       3.45063    1.549130    1.112840   4.0882   74.04 -0.2081 -0.0015  0.2066  1053.6510  0.140007 -418.009908 -418.003053 -418.002109 -418.041134  27.383 -1691.005606 -1701.813193 -1711.296109 -1574.100051
123905  gdb_123906                C1Cc2c(nno2)NC1       3.46260    1.589620    1.134830   5.0701   70.73 -0.2167 -0.0294  0.1873  1022.4489  0.127378 -434.054753 -434.047906 -434.046962 -434.085992  27.008 -1570.542075 -1580.465503 -1589.355423 -1460.022053
123906  gdb_123907                c1c2c(on1)NCCN2       3.52980    1.596090    1.140790   4.6097   71.11 -0.1982  0.0109  0.2091  1016.5031  0.128534 -434.051479 -434.044659 -434.043715 -434.082620  27.169 -1568.487611 -1578.427981 -1587.317901 -1457.906092
123907  gdb_123908              C1CNC2=C(N1)ON=N2       2.80925    1.515810    1.019180   5.1781   74.32 -0.2120 -0.0554  0.1566  1096.5969  0.114522 -450.124037 -450.116100 -450.115155 -450.156848  29.082 -1465.414238 -1473.764500 -1482.060796 -1362.258033
123908  gdb_123909             c1c2c([nH]n1)NCCN2       3.51031    1.578700    1.130020   3.5300   74.22 -0.1893  0.0355  0.2248  1037.1106  0.141765 -414.196001 -414.189023 -414.188079 -414.227214  28.071 -1646.905528 -1657.635305 -1667.118221 -1529.631626
123909  gdb_123910             C1CNc2c([nH]nn2)N1       3.53408    1.622100    1.154600   5.2913   70.66 -0.1985  0.0113  0.2098  1004.6804  0.129539 -430.234828 -430.228009 -430.227065 -430.265955  27.173 -1522.665649 -1532.606019 -1541.495939 -1411.715155
123910  gdb_123911                  c1cnn2c1NCCC2       3.49683    1.606770    1.148340   3.8066   78.39 -0.1910  0.0428  0.2338  1046.4945  0.152753 -398.159021 -398.151856 -398.150912 -398.190642  28.315 -1772.304417 -1783.806029 -1793.881941 -1648.909164
123911  gdb_123912                c1c2n(nn1)CCCN2       3.57480    1.598750    1.153170   6.2156   74.30 -0.2044  0.0215  0.2259  1025.2982  0.140571 -414.195240 -414.188131 -414.187186 -414.226905  27.539 -1646.427994 -1657.075566 -1666.557855 -1529.437726
123912  gdb_123913             c1c2c(n[nH]1)CCCN2       3.41803    1.548550    1.109570   1.8504   77.76 -0.1904  0.0279  0.2183  1070.9415  0.152864 -398.157853 -398.150736 -398.149792 -398.189228  28.757 -1771.571486 -1783.103219 -1793.179131 -1648.021867
123913  gdb_123914                c1c2c(no1)CCCN2       3.44191    1.541550    1.108600   3.9130   73.87 -0.2073 -0.0027  0.2046  1056.0258  0.139712 -418.008905 -418.001935 -418.000991 -418.040317  27.767 -1690.376214 -1701.111638 -1710.594554 -1573.587377
123914  gdb_123915                c1nc2n(n1)CCCN2       3.55465    1.651220    1.171480   4.3970   73.52 -0.2101  0.0333  0.2434  1012.9152  0.141898 -414.230116 -414.223311 -414.222367 -414.261334  26.692 -1668.312998 -1679.151333 -1688.634249 -1551.042233
123915  gdb_123916             c1c2c(n[nH]1)NCCC2       3.43230    1.549310    1.112890   1.8066   77.99 -0.1826  0.0354  0.2180  1070.0302  0.152445 -398.162587 -398.155149 -398.154205 -398.194275  29.402 -1774.542114 -1785.872416 -1795.948328 -1651.188905
123916  gdb_123917             c1c2c(n[nH]1)NCCN2       3.49512    1.593420    1.135900   1.4378   74.55 -0.1880  0.0340  0.2220  1034.5209  0.141243 -414.198198 -414.191010 -414.190066 -414.229585  28.731 -1648.284165 -1658.882165 -1668.365081 -1531.119450
123917  gdb_123918             C1Cc2c(n[nH]n2)NC1       3.45642    1.591660    1.136030   1.8624   73.86 -0.1988  0.0089  0.2077  1036.8252  0.140966 -414.205987 -414.198777 -414.197833 -414.237519  28.147 -1653.171833 -1663.756027 -1673.238943 -1536.098106
123918  gdb_123919             C1CNc2c(n[nH]n2)N1       3.53303    1.637000    1.159630   2.0834   70.52 -0.1999  0.0091  0.2090  1001.9952  0.129524 -430.243715 -430.236633 -430.235689 -430.275147  27.723 -1528.242321 -1538.017656 -1546.907576 -1417.483218
123919  gdb_123920                c1c2c(no1)NCCC2       3.47824    1.540030    1.107020   3.9339   74.07 -0.2146  0.0069  0.2215  1056.4873  0.140121 -418.017416 -418.010539 -418.009595 -418.048609  27.546 -1695.716943 -1706.510726 -1715.993642 -1578.790681
123920  gdb_123921                c1c2c(no1)NCCN2       3.54896    1.584500    1.132420   4.3913   70.99 -0.2071  0.0089  0.2161  1020.1421  0.128612 -434.053068 -434.046269 -434.045324 -434.084165  27.243 -1569.484723 -1579.438270 -1588.327563 -1458.875594
123921  gdb_123922                C1Cc2c(non2)NC1       3.47731    1.580930    1.127740   5.3200   70.38 -0.2301 -0.0258  0.2043  1026.4517  0.127897 -434.044331 -434.037563 -434.036619 -434.075462  26.802 -1564.002177 -1573.975177 -1582.865097 -1453.414383
123922  gdb_123923                C1CNc2c(non2)N1       3.58942    1.624660    1.153050   5.9811   67.76 -0.2168 -0.0120  0.2047   990.5813  0.116604 -450.087223 -450.080551 -450.079607 -450.118160  26.488 -1442.313121 -1451.457182 -1459.754106 -1337.980965
123923  gdb_123924             c1c2c([nH]n1)OCCC2       3.49094    1.571940    1.124800   3.0654   73.55 -0.2060  0.0405  0.2465  1044.6523  0.140658 -418.037736 -418.030844 -418.029900 -418.068950  27.402 -1708.467926 -1719.252296 -1728.735212 -1591.554842
123924  gdb_123925                c1c2c(on1)OCCC2       3.51201    1.590430    1.136370   4.8691   70.09 -0.2233  0.0079  0.2312  1023.6510  0.127664 -437.892008 -437.885358 -437.884414 -437.923097  26.192 -1629.293233 -1639.340907 -1648.230827 -1519.039274
123925  gdb_123926             C1Cc2c([nH]nn2)OC1       3.50060    1.612890    1.146400   4.5884   70.02 -0.2213  0.0128  0.2340  1013.3377  0.128405 -434.073616 -434.066907 -434.065963 -434.104702  26.474 -1582.378778 -1592.388801 -1601.278721 -1471.762746
123926  gdb_123927                C1Cc2c(onn2)OC1       3.48454    1.629120    1.153100   5.2576   67.39 -0.2365 -0.0243  0.2123   995.7787  0.114574 -453.935119 -453.928300 -453.927356 -453.966326  26.288 -1507.741602 -1516.794047 -1525.090971 -1403.939063
123927  gdb_123928             c1c2c([nH]n1)CCCO2       3.47733    1.571170    1.123260   3.7259   73.94 -0.2033  0.0246  0.2278  1044.9234  0.140584 -418.033658 -418.026773 -418.025829 -418.064864  27.410 -1705.908944 -1716.697707 -1726.180623 -1588.990840
123928  gdb_123929             C1Cc2c(nn[nH]2)OC1       3.50718    1.614920    1.148520   5.9744   70.16 -0.2193  0.0000  0.2193  1012.2367  0.128573 -434.072811 -434.066143 -434.065199 -434.103873  26.278 -1581.873633 -1591.909384 -1600.799304 -1471.242541
123929  gdb_123930                c1c2c(on1)CCCO2       3.48630    1.588110    1.132530   3.8927   70.40 -0.2216 -0.0073  0.2143  1024.5575  0.127453 -437.885275 -437.878621 -437.877677 -437.916365  26.276 -1625.068215 -1635.113379 -1644.003299 -1514.814884
123930  gdb_123931                C1Cc2c(nno2)OC1       3.50307    1.631500    1.156100   5.3697   66.99 -0.2343 -0.0367  0.1975   993.2885  0.114960 -453.928953 -453.922360 -453.921416 -453.959993  25.739 -1503.872382 -1513.066644 -1521.363568 -1399.965049
123931  gdb_123932             c1c2c([nH]n1)OCCN2       3.55321    1.617440    1.150280   3.4828   70.24 -0.1933  0.0393  0.2326  1008.4799  0.129195 -434.071888 -434.065103 -434.064159 -434.102960  26.998 -1581.294442 -1591.256775 -1600.146695 -1470.669625
123932  gdb_123933                c1c2c(on1)OCCN2       3.57232    1.637380    1.162550   5.0235   66.81 -0.2092  0.0061  0.2152   987.4546  0.116217 -453.925375 -453.918859 -453.917915 -453.956297  25.735 -1501.627154 -1510.869735 -1519.166659 -1397.645776
123933  gdb_123934             C1COc2c(nn[nH]2)N1       3.57488    1.661160    1.173920   5.0478   66.77 -0.2035  0.0115  0.2150   977.0225  0.116935 -450.109038 -450.102427 -450.101483 -450.139996  26.097 -1456.002230 -1465.184569 -1473.481493 -1351.683251
123934  gdb_123935                C1COc2c(nno2)N1       3.55788    1.677950    1.181480   5.6243   64.17 -0.2193 -0.0263  0.1930   959.3946  0.103136 -469.969147 -469.962482 -469.961538 -470.000189  25.765 -1380.490307 -1388.750208 -1396.454136 -1282.961603
123935  gdb_123936                c1c2c(on1)NCCO2       3.57059    1.634700    1.160260   4.5650   67.51 -0.2040  0.0024  0.2064   988.0368  0.115893 -453.924629 -453.918012 -453.917068 -453.955642  26.084 -1501.159033 -1510.338234 -1518.635158 -1397.234757
123936  gdb_123937                C1COc2c(onn2)N1       3.57401    1.674270    1.179780   6.1826   65.05 -0.2090 -0.0230  0.1860   960.0622  0.102549 -469.969425 -469.962445 -469.961501 -470.000839  26.506 -1380.664755 -1388.726990 -1396.430918 -1283.369484
123937  gdb_123938             c1c2c([nH]n1)NCCO2       3.55069    1.617450    1.150280   4.0125   70.56 -0.1952  0.0298  0.2250  1008.0900  0.129141 -434.070861 -434.064069 -434.063125 -434.101938  27.019 -1580.649990 -1590.607931 -1599.497851 -1470.028311
123938  gdb_123939             c1c2c([nH]n1)OCCO2       3.59278    1.656190    1.169930   3.4083   66.57 -0.1991  0.0336  0.2326   980.2368  0.116479 -453.945784 -453.939152 -453.938208 -453.976752  26.074 -1514.433986 -1523.603775 -1531.900699 -1410.481472
123939  gdb_123940             C1COc2c([nH]nn2)N1       3.57874    1.663630    1.176200   6.1639   66.92 -0.2089  0.0046  0.2135   975.7614  0.117060 -450.108872 -450.102299 -450.101355 -450.139799  25.934 -1455.898064 -1465.104248 -1473.401172 -1351.559632
123940  gdb_123941                c1c2c(on1)OCCO2       3.60955    1.676410    1.181690   4.4699   63.25 -0.2152 -0.0006  0.2145   959.7548  0.103466 -473.797934 -473.791571 -473.790627 -473.828756  24.818 -1433.927718 -1442.377755 -1450.081683 -1336.621153
123941  gdb_123942                C1COc2c(nno2)O1       3.60230    1.721640    1.203220   5.4368   60.48 -0.2271 -0.0339  0.1932   931.0316  0.090546 -489.840621 -489.834178 -489.833234 -489.871488  24.698 -1312.110024 -1319.620679 -1326.731611 -1221.209070
123942  gdb_123943                  c1cnn2c1OCCC2       3.53223    1.648460    1.168090   3.2816   74.47 -0.2095  0.0354  0.2449  1017.7394  0.140452 -418.035059 -418.028245 -418.027300 -418.066371  26.808 -1706.788084 -1717.621400 -1727.103688 -1589.936496
123943  gdb_123944                c1c2n(nn1)CCCO2       3.60832    1.640030    1.172060   5.7901   70.39 -0.2260  0.0111  0.2371   997.2059  0.128369 -434.069364 -434.062692 -434.061748 -434.100594  25.883 -1579.710609 -1589.743851 -1598.633771 -1469.184939
123944  gdb_123945             c1c2c(n[nH]1)CCCO2       3.45815    1.587340    1.129550   0.6696   74.10 -0.2041  0.0246  0.2287  1041.4733  0.140379 -418.035122 -418.028228 -418.027284 -418.066312  27.612 -1706.827618 -1717.610732 -1727.093648 -1589.899473
123945  gdb_123946             c1c2c(n[nH]1)NCCO2       3.53859    1.632940    1.156070   1.5098   70.88 -0.1928  0.0303  0.2232  1005.4187  0.128659 -434.074132 -434.067142 -434.066198 -434.105384  27.660 -1582.702572 -1592.536266 -1601.426186 -1472.190707
123946  gdb_123947                c1c2c(no1)CCCO2       3.47992    1.579870    1.128010   3.4049   70.27 -0.2257 -0.0079  0.2178  1026.9978  0.127336 -437.884832 -437.878167 -437.877223 -437.915940  26.427 -1624.790228 -1634.828490 -1643.718410 -1514.548192
123947  gdb_123948                c1c2c(no1)NCCO2       3.59001    1.623410    1.152930   3.9273   67.44 -0.2178  0.0062  0.2240   991.2621  0.116081 -453.928070 -453.921505 -453.920561 -453.958974  26.078 -1503.318291 -1512.530123 -1520.827047 -1399.325617
123948  gdb_123949                c1nc2n(n1)CCCO2       3.57563    1.693110    1.195650   4.7152   69.41 -0.2335  0.0245  0.2580   984.2814  0.129319 -434.101448 -434.094859 -434.093915 -434.132598  25.441 -1599.843608 -1609.928933 -1618.818853 -1489.267737
123949  gdb_123950             c1c2c(n[nH]1)OCCC2       3.47160    1.590180    1.132600   3.2092   73.84 -0.2107  0.0270  0.2377  1040.4290  0.140521 -418.039152 -418.032262 -418.031317 -418.070338  27.509 -1709.356479 -1720.142104 -1729.624392 -1592.425824
123950  gdb_123951             c1c2c(n[nH]1)OCCN2       3.53798    1.635400    1.157520   3.0660   70.57 -0.1984  0.0286  0.2270  1004.7782  0.129003 -434.074515 -434.067685 -434.066741 -434.105609  27.210 -1582.942908 -1592.877003 -1601.766923 -1472.331897
123951  gdb_123952             c1c2c(n[nH]1)OCCO2       3.57800    1.675280    1.177730   2.0150   66.87 -0.2060  0.0267  0.2327   976.3890  0.116339 -453.949986 -453.943304 -453.942360 -453.980976  26.256 -1517.070778 -1526.209192 -1534.506116 -1413.132070
123952  gdb_123953             C1Cc2c(n[nH]n2)OC1       3.49200    1.634730    1.156910   2.0452   69.77 -0.2264  0.0003  0.2266  1007.3545  0.129001 -434.081439 -434.074746 -434.073802 -434.112506  26.306 -1587.287781 -1597.307844 -1606.197764 -1476.659826
123953  gdb_123954             C1COc2c(n[nH]n2)N1       3.57329    1.681790    1.183410   2.6456   66.65 -0.2082  0.0048  0.2129   971.9580  0.117214 -450.119205 -450.112416 -450.111472 -450.150340  26.358 -1462.382114 -1471.452757 -1479.749681 -1358.174205
123954  gdb_123955             C1COc2c(n[nH]n2)O1       3.60909    1.726500    1.205970   1.8860   62.72 -0.2225  0.0001  0.2225   943.2058  0.104827 -469.993797 -469.987284 -469.986340 -470.024708  25.023 -1395.958404 -1404.313686 -1412.017614 -1298.347496
123955  gdb_123956                c1c2c(no1)OCCC2       3.49454    1.582080    1.130840   4.9302   69.93 -0.2442 -0.0032  0.2410  1026.1483  0.127607 -437.889549 -437.882911 -437.881967 -437.920638  26.236 -1627.750188 -1637.805393 -1646.695313 -1517.496230
123956  gdb_123957                c1c2c(no1)OCCN2       3.56764    1.625520    1.154980   5.0839   66.88 -0.2210 -0.0013  0.2198   991.1882  0.116028 -453.924644 -453.918070 -453.917125 -453.955642  25.980 -1501.168445 -1510.374630 -1518.670926 -1397.234757
123957  gdb_123958                c1c2c(no1)OCCO2       3.60565    1.665480    1.175490   4.3073   63.30 -0.2354 -0.0043  0.2310   962.8358  0.103507 -473.799151 -473.792811 -473.791867 -473.829951  24.822 -1434.691397 -1443.155866 -1450.859794 -1337.371026
123958  gdb_123959                C1Cc2c(non2)OC1       3.48919    1.624650    1.151650   5.4285   66.28 -0.2615 -0.0373  0.2242   996.6979  0.115358 -453.915018 -453.908496 -453.907552 -453.946040  25.476 -1495.128044 -1504.366859 -1512.663783 -1391.209416
123959  gdb_123960                C1COc2c(non2)N1       3.59819    1.669440    1.176520   6.0831   63.63 -0.2372 -0.0244  0.2127   961.6455  0.104046 -469.957405 -469.950980 -469.950036 -469.988228  25.166 -1373.122096 -1381.532600 -1389.236528 -1275.455968
123960  gdb_123961                C1COc2c(non2)O1       3.61072    1.713150    1.199240   5.6224   59.56 -0.2637 -0.0367  0.2270   933.7302  0.091410 -489.826844 -489.820640 -489.819695 -489.857564  23.938 -1303.464832 -1311.125462 -1318.235767 -1212.471635
123961  gdb_123962            c1c2c([nH]n1)NC=NC2       3.84355    1.600390    1.140430   3.3142   72.11 -0.2015  0.0058  0.2073   990.2082  0.117678 -413.013337 -413.006584 -413.005640 -413.044502  26.279 -1532.624844 -1541.718704 -1550.015628 -1428.691783
123962  gdb_123963               c1c2c(on1)NC=NC2       3.86627    1.620260    1.152000   1.9685   68.71 -0.2152 -0.0174  0.1978   969.1869  0.104470 -432.869151 -432.862572 -432.861628 -432.900320  25.211 -1454.417770 -1462.732264 -1470.436192 -1357.224783
123963  gdb_123964            C1c2c([nH]nn2)NC=N1       3.86137    1.644050    1.163370   5.5135   68.57 -0.2149 -0.0094  0.2054   959.1923  0.105275 -429.048502 -429.041905 -429.040961 -429.079567  25.425 -1406.087027 -1414.389598 -1422.093526 -1308.468589
123964  gdb_123965               C1N=CNC2=C1N=NO2       2.94053    1.563280    1.030830   2.3190   72.36 -0.2324 -0.0659  0.1664  1045.8330  0.090804 -448.945703 -448.938128 -448.937184 -448.978796  26.829 -1353.850668 -1360.650983 -1367.761915 -1264.242382
123965  gdb_123966            c1c2c([nH]n1)CN=CN2       3.84210    1.602530    1.140970   0.8388   72.24 -0.1968  0.0139  0.2107   989.4241  0.117796 -413.015198 -413.008445 -413.007500 -413.046432  26.179 -1533.792638 -1542.886499 -1551.182795 -1429.902876
123966  gdb_123967            C1c2c(nn[nH]2)NC=N1       3.87653    1.646710    1.165760   1.7634   68.53 -0.2100 -0.0068  0.2032   957.5529  0.105604 -429.054666 -429.048071 -429.047127 -429.085875  25.153 -1409.954992 -1418.258819 -1425.962747 -1312.426916
123967  gdb_123968               c1c2c(on1)CN=CN2       3.85163    1.622110    1.151440   3.5888   68.57 -0.2136 -0.0169  0.1967   969.0418  0.104493 -432.864631 -432.858081 -432.857137 -432.895732  25.155 -1451.581429 -1459.914121 -1467.618049 -1354.345772
123968  gdb_123969               C1c2c(nno2)NC=N1       3.86722    1.666230    1.174720   2.8375   65.33 -0.2250 -0.0451  0.1799   938.5355  0.091846 -448.908333 -448.901810 -448.900866 -448.939415  24.719 -1330.400656 -1337.861111 -1344.972043 -1239.530450
123969  gdb_123970            c1c2c(n[nH]1)CN=CN2       3.81361    1.620240    1.147420   4.5325   72.82 -0.1967  0.0154  0.2121   986.2815  0.117394 -413.016198 -413.009357 -413.008413 -413.047483  26.606 -1534.420147 -1543.458787 -1551.755711 -1430.562388
123970  gdb_123971               c1c2c(no1)CN=CN2       3.84663    1.610770    1.144210   4.2615   69.21 -0.2181 -0.0151  0.2030   972.6279  0.104231 -432.866415 -432.859727 -432.858783 -432.897913  25.492 -1452.700905 -1460.947001 -1468.650929 -1355.714369
123971  gdb_123972            c1c2c(n[nH]1)NC=NC2       3.82766    1.620720    1.148870   2.3059   72.53 -0.1994  0.0136  0.2130   985.4958  0.117603 -413.021801 -413.014977 -413.014033 -413.053173  26.434 -1537.936080 -1546.985388 -1555.282312 -1434.132914
123972  gdb_123973            C1c2c(n[nH]n2)NC=N1       3.85711    1.667210    1.173590   2.1823   68.53 -0.2130 -0.0087  0.2043   953.2855  0.105796 -429.062491 -429.055770 -429.054826 -429.093919  25.404 -1414.865250 -1423.090011 -1430.793939 -1317.474598
123973  gdb_123974               c1c2c(no1)NC=NC2       3.86196    1.610070    1.144250   1.0188   68.71 -0.2271 -0.0148  0.2123   972.4902  0.104538 -432.872602 -432.865939 -432.864995 -432.904796  25.191 -1456.583303 -1464.845087 -1472.549015 -1360.033514
123974  gdb_123975               C1c2c(non2)NC=N1       3.85681    1.656040    1.166810   3.4453   65.19 -0.2437 -0.0449  0.1988   943.1136  0.092248 -448.897081 -448.890600 -448.889655 -448.928495  24.453 -1323.339925 -1330.826735 -1337.937039 -1232.678052
123975  gdb_123976            c1c2c([nH]n1)OC=NC2       3.86741    1.643220    1.161400   1.2968   67.22 -0.2228 -0.0045  0.2183   962.4287  0.105379 -432.888533 -432.882138 -432.881193 -432.919469  24.726 -1466.580149 -1475.010105 -1482.713406 -1369.240953
123976  gdb_123977               c1c2c(on1)OC=NC2       3.89423    1.663340    1.173870   2.3958   63.65 -0.2406 -0.0270  0.2136   941.8162  0.092238 -452.740286 -452.734111 -452.733167 -452.771112  23.587 -1385.824761 -1393.504216 -1400.615148 -1295.154103
123977  gdb_123978               C1c2c(onn2)OC=N1       3.83509    1.704070    1.188420   2.7266   61.23 -0.2519 -0.0507  0.2012   916.7092  0.078619 -468.781606 -468.774997 -468.774053 -468.812942  24.054 -1263.149262 -1269.667198 -1276.185134 -1179.176007
123978  gdb_123979            c1c2c([nH]n1)CN=CO2       3.85728    1.642120    1.159970   1.4631   67.56 -0.2228  0.0024  0.2251   962.8138  0.105503 -432.887426 -432.881059 -432.880115 -432.918357  24.587 -1465.885497 -1474.333023 -1482.036951 -1368.543163
123979  gdb_123980            C1c2c(nn[nH]2)OC=N1       3.89446    1.689240    1.186770   3.8739   63.80 -0.2387 -0.0169  0.2218   930.9961  0.093339 -448.924443 -448.918283 -448.917339 -448.955215  23.516 -1340.509826 -1348.198066 -1355.308998 -1249.445093
123980  gdb_123981               c1c2c(on1)CN=CO2       3.86442    1.662030    1.170540   1.8161   63.99 -0.2405 -0.0259  0.2145   942.6833  0.092167 -452.736247 -452.730076 -452.729132 -452.767067  23.591 -1383.290252 -1390.972217 -1398.083149 -1292.615829
123981  gdb_123982               C1c2c(nno2)OC=N1       3.88163    1.707960    1.194770   2.7141   60.78 -0.2533 -0.0551  0.1983   912.7114  0.079472 -468.778153 -468.772006 -468.771062 -468.808926  23.212 -1260.982473 -1267.790318 -1274.308254 -1176.655931
123982  gdb_123983            c1c2c(n[nH]1)CN=CO2       3.82496    1.662110    1.166890   2.9290   67.86 -0.2238  0.0070  0.2308   959.2461  0.105256 -432.889119 -432.882728 -432.881783 -432.920039  24.854 -1466.947870 -1475.380336 -1483.083636 -1369.598633
123983  gdb_123984               c1c2c(no1)CN=CO2       3.85027    1.654360    1.165410   2.0588   64.31 -0.2479 -0.0249  0.2230   945.0574  0.092079 -452.737141 -452.730970 -452.730026 -452.767951  23.741 -1383.851245 -1391.533210 -1398.644142 -1293.170547
123984  gdb_123985            c1c2c(n[nH]1)OC=NC2       3.84697    1.663330    1.169520   3.2363   67.56 -0.2284  0.0046  0.2330   958.4187  0.105418 -432.893137 -432.886757 -432.885813 -432.924050  24.736 -1469.469201 -1477.908569 -1485.612497 -1372.115572
123985  gdb_123986            C1c2c(n[nH]n2)OC=N1       3.87038    1.712990    1.196130   0.9732   63.52 -0.2439 -0.0182  0.2257   925.8996  0.093748 -448.932643 -448.926461 -448.925516 -448.963407  23.579 -1345.655400 -1353.329835 -1360.440140 -1254.585646
123986  gdb_123987               c1c2c(no1)OC=NC2       3.87336    1.655510    1.168080   2.7906   63.83 -0.2616 -0.0246  0.2370   944.2015  0.092324 -452.741092 -452.734950 -452.734006 -452.771886  23.551 -1386.330533 -1394.030696 -1401.141628 -1295.639795
123987  gdb_123988               C1c2c(non2)OC=N1       3.86357    1.703000    1.190610   2.8116   60.33 -0.2791 -0.0570  0.2221   915.4459  0.079925 -468.763977 -468.757955 -468.757011 -468.794671  22.843 -1252.086905 -1258.973189 -1265.491125 -1167.710790
123988  gdb_123989              C1NC11CN2N=CC=C12       4.40534    1.336230    1.116270   2.6289   77.09 -0.2326  0.0216  0.2542  1064.1997  0.127479 -396.878346 -396.871441 -396.870497 -396.909939  26.659 -1596.520948 -1606.408607 -1615.298527 -1486.479087
123989  gdb_123990              C1NC11CN2N=CN=C12       4.43112    1.372420    1.142970   2.5742   72.29 -0.2501  0.0087  0.2588  1029.6800  0.115982 -412.936832 -412.930055 -412.929111 -412.968433  25.507 -1484.617268 -1493.696068 -1501.992992 -1380.957801
123990  gdb_123991              C1NC11CN2N=NC=C12       4.51231    1.327410    1.116610   4.5234   73.02 -0.2490  0.0014  0.2503  1045.1263  0.115327 -412.912033 -412.905286 -412.904342 -412.943406  25.777 -1469.055672 -1478.153298 -1486.450222 -1365.253134
123991  gdb_123992               C1NC1C1=CN=CN=N1       4.57466    1.173980    1.001060   3.0816   74.18 -0.2345 -0.0683  0.1662  1143.7179  0.115236 -412.965875 -412.958811 -412.957867 -412.998039  26.167 -1502.842012 -1511.740717 -1520.037641 -1399.535833
123992  gdb_123993               C1NC1C1=CN=NC=N1       4.62987    1.161850    0.994900   4.5302   74.30 -0.2335 -0.0668  0.1667  1147.5980  0.115298 -412.966909 -412.959857 -412.958913 -412.999043  26.121 -1503.490856 -1512.397091 -1520.694015 -1400.165852
123993  gdb_123994               C1NC1C1=CN=NN=N1       4.70896    1.165910    1.001860   5.9311   70.55 -0.2525 -0.0850  0.1675  1125.0243  0.101589 -428.960940 -428.953762 -428.952818 -428.993273  26.071 -1351.141084 -1359.079072 -1366.783000 -1254.318327
123994  gdb_123995               C1NC1C1=NC=CN=N1       4.57632    1.205240    1.023180   2.8660   75.15 -0.2335 -0.0696  0.1640  1130.2585  0.115043 -412.964190 -412.957120 -412.956176 -412.996377  26.205 -1501.784659 -1510.679599 -1518.976523 -1398.492913
123995  gdb_123996               C1NC1C1=NC=NN=N1       4.74020    1.203460    1.029860   4.2649   70.87 -0.2511 -0.0880  0.1632  1105.6267  0.102473 -428.990018 -428.982931 -428.981987 -429.022259  25.655 -1369.387790 -1377.382883 -1385.086811 -1272.507303
123996  gdb_123997            C1C=Cc2c([nH]nn2)N1       3.75294    1.629400    1.159060   5.0147   74.25 -0.2030 -0.0124  0.1906   986.4299  0.116803 -412.988486 -412.981791 -412.980847 -413.019597  26.253 -1517.030618 -1526.160874 -1534.457798 -1413.063672
123997  gdb_123998             C1NC2=C(C=C1)N=NO2       2.97890    1.509080    1.007860   4.4888   80.16 -0.2073 -0.0579  0.1494  1087.2574  0.102200 -432.889469 -432.881719 -432.880775 -432.922278  28.082 -1467.167498 -1474.747179 -1482.451107 -1371.003626
123998  gdb_123999            c1c2c([nH]n1)NCC=C2       3.73312    1.592900    1.142250   2.8007   77.89 -0.1948 -0.0019  0.1929  1014.0835  0.129230 -396.953236 -396.946477 -396.945533 -396.984267  26.995 -1643.515097 -1653.494373 -1662.384293 -1533.120576
123999  gdb_124000               c1c2c(on1)NCC=C2       3.80037    1.597710    1.137440   3.8190   75.52 -0.1873 -0.0074  0.1799  1001.9410  0.115824 -416.811248 -416.804471 -416.803526 -416.842545  26.362 -1566.687288 -1575.766715 -1584.063012 -1463.197248
124000  gdb_124001            c1c2c([nH]n1)C=CCN2       3.72139    1.593240    1.143240   2.8504   79.02 -0.1937 -0.0205  0.1732  1013.4038  0.129193 -396.949835 -396.943100 -396.942156 -396.980805  27.001 -1641.380939 -1651.375275 -1660.265195 -1530.948140
124001  gdb_124002            C1C=Cc2c(nn[nH]2)N1       3.78919    1.632710    1.161450   4.2289   75.80 -0.1870 -0.0310  0.1560   984.4070  0.117130 -412.990754 -412.984161 -412.983216 -413.021650  26.069 -1518.453808 -1527.648070 -1535.944367 -1414.351948
124002  gdb_124003               c1c2c(on1)C=CCN2       3.73372    1.609330    1.151470   3.9515   75.20 -0.2068 -0.0411  0.1657   994.2857  0.115964 -416.800591 -416.794033 -416.793089 -416.831508  25.960 -1559.999924 -1569.216776 -1577.513700 -1456.271431
124003  gdb_124004               C1C=Cc2c(nno2)N1       3.78332    1.650200    1.169060   4.8226   72.54 -0.2006 -0.0566  0.1439   965.8570  0.103552 -432.845401 -432.838884 -432.837940 -432.876292  25.453 -1439.514431 -1447.867831 -1455.571759 -1342.146997
124004  gdb_124005                 c1cnn2c1NCC=C2       3.80421    1.667280    1.179040   3.3401   79.01 -0.1935 -0.0068  0.1867   992.2814  0.128891 -396.954418 -396.947710 -396.946766 -396.985466  26.686 -1644.256813 -1654.268091 -1663.158011 -1533.872959
124005  gdb_124006               c1c2n(nn1)C=CCN2       3.89542    1.657930    1.182050   5.6347   74.51 -0.2109 -0.0259  0.1850   972.2671  0.116745 -412.988576 -412.981979 -412.981035 -413.019596  25.793 -1517.087094 -1526.278846 -1534.575770 -1413.063044
124006  gdb_124007            c1c2c(n[nH]1)C=CCN2       3.68001    1.610830    1.145780   1.8494   78.55 -0.1959 -0.0075  0.1885  1012.3994  0.129100 -396.951050 -396.944276 -396.943332 -396.982087  27.153 -1642.143362 -1652.113225 -1661.003145 -1531.752607
124007  gdb_124008               c1c2c(no1)C=CCN2       3.70501    1.600510    1.137540   3.9199   74.30 -0.2132 -0.0316  0.1816  1001.5789  0.115899 -416.801180 -416.794472 -416.793528 -416.832588  26.177 -1560.369527 -1569.492253 -1577.789177 -1456.949141
124008  gdb_124009               c1nc2n(n1)C=CCN2       3.86514    1.707730    1.201490   3.7374   73.34 -0.2067 -0.0171  0.1896   961.1687  0.117558 -413.021978 -413.015395 -413.014451 -413.053083  25.459 -1538.047149 -1547.247686 -1555.544610 -1434.076438
124009  gdb_124010            c1c2c(n[nH]1)NCC=C2       3.73396    1.608190    1.141660   1.3815   79.65 -0.1791 -0.0003  0.1788  1014.2451  0.129012 -396.959597 -396.952705 -396.951761 -396.990691  27.449 -1647.506682 -1657.402499 -1666.292419 -1537.151694
124010  gdb_124011            C1C=Cc2c(n[nH]n2)N1       3.76322    1.650170    1.163540   1.7270   75.37 -0.1915 -0.0194  0.1721   983.2326  0.117350 -413.000838 -412.994072 -412.993127 -413.031925  26.344 -1524.781609 -1533.867312 -1542.163608 -1420.799603
124011  gdb_124012               c1c2c(no1)NCC=C2       3.76507    1.595870    1.134100   3.6243   75.54 -0.2072 -0.0205  0.1867  1002.9408  0.116168 -416.812529 -416.805890 -416.804946 -416.843614  26.151 -1567.491127 -1576.657151 -1584.954075 -1463.868055
124012  gdb_124013               C1C=Cc2c(non2)N1       3.76179    1.638340    1.153260   5.5665   71.51 -0.2227 -0.0477  0.1750   974.6955  0.103964 -432.837700 -432.831158 -432.830214 -432.868753  25.384 -1434.681984 -1443.019696 -1450.723624 -1337.416207
124013  gdb_124014              C1NC2C1N1N=CC=C21       4.03242    1.586710    1.361440   1.7068   74.51 -0.2324  0.0133  0.2457   937.1049  0.128800 -396.878796 -396.872458 -396.871514 -396.909677  25.099 -1596.803327 -1607.046784 -1615.936704 -1486.314680
124014  gdb_124015              C1NC2C1N1N=CN=C21       4.05734    1.634190    1.409930   2.4286   69.53 -0.2506 -0.0024  0.2482   900.5500  0.117285 -412.937132 -412.930959 -412.930015 -412.967913  23.944 -1484.805521 -1494.263336 -1502.560260 -1380.631497
124015  gdb_124016              C1NC2C1N1N=NC=C21       4.25658    1.542900    1.330050   3.9383   70.67 -0.2463 -0.0044  0.2419   930.8879  0.116537 -412.911915 -412.905666 -412.904722 -412.942766  24.314 -1468.981626 -1478.391751 -1486.688675 -1364.851528
124016  gdb_124017               c1c2c(on1)N=CNC2       3.82669    1.654040    1.163210   6.6336   70.36 -0.2102 -0.0295  0.1807   963.3039  0.105298 -432.875587 -432.869168 -432.868224 -432.906641  24.527 -1458.456418 -1466.871313 -1474.575241 -1361.191268
124017  gdb_124018        C1NC=[NH+]C2=C1N=N[N-]2       3.79688    1.677200    1.171820  11.9847   73.28 -0.1987 -0.0569  0.1418   953.3072  0.105848 -429.023818 -429.017352 -429.016408 -429.054820  24.926 -1390.597595 -1398.982370 -1406.686298 -1292.939624
124018  gdb_124019               C1c2c(onn2)N=CN1       3.82337    1.699540    1.185230   6.7458   66.75 -0.2246 -0.0474  0.1772   933.3083  0.092722 -448.917510 -448.911144 -448.910200 -448.948471  24.099 -1336.159306 -1343.718280 -1350.829212 -1245.213172
124019  gdb_124020            C1c2c(nn[nH]2)N=CN1       3.81806    1.676750    1.173600   7.6679   69.61 -0.2066 -0.0071  0.1995   954.1588  0.105735 -429.053231 -429.046660 -429.045716 -429.084434  24.947 -1409.054517 -1417.373404 -1425.077332 -1311.522675
124020  gdb_124021               C1c2c(nno2)N=CN1       3.79766    1.691290    1.178750   6.5047   66.57 -0.2170 -0.0406  0.1764   937.1729  0.091763 -448.912113 -448.905463 -448.904519 -448.943307  24.905 -1332.772640 -1340.153401 -1347.264333 -1241.972715
124021  gdb_124022            c1c2c(n[nH]1)N=CNC2       3.76349    1.651790    1.156190   4.9552   74.04 -0.1942  0.0089  0.2031   982.0780  0.117899 -413.021604 -413.014807 -413.013863 -413.053194  26.069 -1537.812461 -1546.878711 -1555.175635 -1434.146092
124022  gdb_124023            C1c2c(n[nH]n2)N=CN1       3.79739    1.700410    1.183130   3.8179   69.63 -0.2085 -0.0090  0.1994   948.6570  0.106523 -429.064363 -429.057848 -429.056904 -429.095512  24.768 -1416.039947 -1424.393974 -1432.097902 -1318.474220
124023  gdb_124024               C1c2c(non2)N=CN1       3.79410    1.691220    1.178370   6.8181   66.14 -0.2381 -0.0449  0.1932   937.5229  0.092861 -448.897884 -448.891548 -448.890604 -448.928927  23.982 -1323.843815 -1331.421613 -1338.532545 -1232.949136
124024  gdb_124025              C1OC11CN2N=CC=C12       4.51261    1.333830    1.114440   2.4631   73.23 -0.2438  0.0145  0.2583  1047.7272  0.114697 -416.759355 -416.752589 -416.751645 -416.790809  25.856 -1534.123963 -1543.210293 -1551.507217 -1430.732443
124025  gdb_124026              C1OC11CN2N=CN=C12       4.54730    1.367550    1.140330   3.3091   68.44 -0.2626 -0.0004  0.2622  1014.0859  0.103149 -432.816043 -432.809420 -432.808476 -432.847437  24.725 -1421.092022 -1429.378906 -1437.082834 -1324.040225
124026  gdb_124027              C1OC11CN2N=NC=C12       4.62598    1.324680    1.114620   4.5556   69.11 -0.2608 -0.0047  0.2561  1028.8037  0.102528 -432.792334 -432.785716 -432.784772 -432.823613  24.982 -1406.214411 -1414.504432 -1422.208360 -1309.090451
124027  gdb_124028               C1OC1C1=CN=CN=N1       4.63446    1.183690    1.005670   2.1526   70.17 -0.2429 -0.0770  0.1659  1118.0309  0.102350 -432.845356 -432.838394 -432.837450 -432.877427  25.401 -1439.486193 -1447.560352 -1455.264280 -1342.859220
124028  gdb_124029               C1OC1C1=CN=NC=N1       4.68910    1.171470    0.999560   3.2492   70.29 -0.2417 -0.0767  0.1650  1121.8453  0.102403 -432.846247 -432.839298 -432.838354 -432.878290  25.354 -1440.045304 -1448.127620 -1455.831548 -1343.400760
124029  gdb_124030               C1OC1C1=CN=NN=N1       4.77089    1.174820    1.006080   4.5566   66.57 -0.2615 -0.0949  0.1666  1099.8906  0.088666 -448.839239 -448.832157 -448.831213 -448.871499  25.321 -1287.043549 -1294.153226 -1301.264158 -1196.912549
124030  gdb_124031               C1OC1C1=NC=CN=N1       4.64547    1.213040    1.027030   3.0817   71.11 -0.2418 -0.0774  0.1645  1105.8411  0.102245 -432.844411 -432.837454 -432.836510 -432.876519  25.396 -1438.893197 -1446.970493 -1454.674421 -1342.289442
124031  gdb_124032               C1OC1C1=NC=NN=N1       4.81045    1.211920    1.033980   3.3087   66.90 -0.2597 -0.0968  0.1629  1081.1346  0.089633 -448.869148 -448.862169 -448.861224 -448.901321  24.862 -1305.811716 -1312.986026 -1320.096331 -1215.626123
124032  gdb_124033            C1C=Cc2c([nH]nn2)O1       3.80485    1.664260    1.172420   4.3919   70.84 -0.2073 -0.0198  0.1874   962.3705  0.104152 -432.863405 -432.856874 -432.855930 -432.894589  25.129 -1450.812103 -1459.156718 -1466.860646 -1353.628529
124033  gdb_124034             C1OC2=C(C=C1)N=NO2       3.01219    1.533460    1.023350   4.7295   75.88 -0.2201 -0.0696  0.1504  1059.9559  0.089218 -452.760052 -452.752384 -452.751440 -452.793607  27.011 -1398.228104 -1404.970688 -1412.081620 -1309.269918
124034  gdb_124035            c1c2c([nH]n1)OCC=C2       3.79460    1.628440    1.158260   2.4227   74.32 -0.1964 -0.0082  0.1882   988.2335  0.116630 -416.829493 -416.822896 -416.821952 -416.860470  25.948 -1578.136189 -1587.328569 -1595.625493 -1474.445347
124035  gdb_124036               c1c2c(on1)OCC=C2       3.81990    1.645250    1.166580   4.1967   70.53 -0.2107 -0.0225  0.1881   969.5629  0.103433 -436.682239 -436.675800 -436.674856 -436.713240  24.895 -1498.003918 -1506.406891 -1514.110819 -1401.065700
124036  gdb_124037            c1c2c([nH]n1)C=CCO2       3.77664    1.630770    1.161570   3.1358   75.49 -0.1972 -0.0277  0.1695   986.0132  0.116563 -416.824491 -416.817916 -416.816972 -416.855398  25.965 -1574.997389 -1584.203574 -1592.500498 -1471.262621
124037  gdb_124038            C1C=Cc2c(nn[nH]2)O1       3.81265    1.675120    1.185010   5.4973   71.46 -0.2102 -0.0422  0.1679   955.5143  0.104452 -432.862492 -432.856098 -432.855154 -432.893323  24.890 -1450.239187 -1458.669771 -1466.373699 -1352.834103
124038  gdb_124039               c1c2c(on1)C=CCO2       3.78499    1.646640    1.168920   3.5723   71.75 -0.2118 -0.0488  0.1630   967.5728  0.103348 -436.673937 -436.667564 -436.666620 -436.704776  24.862 -1492.794338 -1501.238726 -1508.942654 -1395.754464
124039  gdb_124040               C1C=Cc2c(nno2)O1       3.79869    1.692250    1.191370   5.1239   68.26 -0.2237 -0.0677  0.1561   937.9988  0.090772 -452.716834 -452.710493 -452.709549 -452.747668  24.384 -1371.108420 -1378.683709 -1385.794641 -1280.442782
124040  gdb_124041                 c1cnn2c1OCC=C2       3.82225    1.713100    1.205620   2.3258   75.02 -0.2164 -0.0187  0.1977   961.7216  0.116229 -416.827299 -416.820810 -416.819866 -416.858256  25.465 -1576.759435 -1586.019585 -1594.316509 -1473.056042
124041  gdb_124042                c1c2c(cnn1)OCO2       4.06484    1.618900    1.166580   4.7054   66.73 -0.2310 -0.0328  0.1982   948.8307  0.091939 -452.753115 -452.746833 -452.745889 -452.784296  23.491 -1393.875074 -1401.487386 -1408.598318 -1303.427182
124042  gdb_124043               c1c2n(nn1)C=CCO2       3.90959    1.703470    1.208110   4.9966   70.56 -0.2362 -0.0385  0.1977   942.4235  0.104073 -432.859605 -432.853236 -432.852292 -432.890522  24.545 -1448.427569 -1456.873840 -1464.577768 -1351.076450
124043  gdb_124044            c1c2c(n[nH]1)C=CCO2       3.73891    1.646740    1.162010   1.0591   75.31 -0.1997 -0.0149  0.1847   986.1475  0.116421 -416.827022 -416.820400 -416.819456 -416.857989  26.162 -1576.585615 -1585.762306 -1594.059230 -1472.888497
124044  gdb_124045               c1c2c(no1)C=CCO2       3.75608    1.639220    1.157210   3.4581   71.03 -0.2253 -0.0401  0.1851   973.5120  0.103416 -436.676005 -436.669607 -436.668662 -436.706953  24.928 -1494.092026 -1502.520727 -1510.224028 -1397.120551
124045  gdb_124046               c1nc2n(n1)C=CCO2       3.88348    1.756970    1.231310   3.7782   69.31 -0.2308 -0.0309  0.1999   930.2579  0.104929 -432.891270 -432.884959 -432.884015 -432.922166  24.174 -1468.297641 -1476.780308 -1484.484236 -1370.933345
124046  gdb_124047            c1c2c(n[nH]1)OCC=C2       3.75810    1.650250    1.164930   2.9654   75.28 -0.2009 -0.0108  0.1902   984.8151  0.116485 -416.832356 -416.825714 -416.824770 -416.863356  26.144 -1579.932748 -1589.096889 -1597.393813 -1476.256338
124047  gdb_124048            C1C=Cc2c(n[nH]n2)O1       3.78167    1.693630    1.186010   1.7226   70.96 -0.2143 -0.0301  0.1842   954.8324  0.104860 -432.872345 -432.865848 -432.864904 -432.903347  24.974 -1456.422034 -1464.787984 -1472.491912 -1359.124253
124048  gdb_124049               c1c2c(no1)OCC=C2       3.78006    1.639420    1.157470   4.5232   71.32 -0.2294 -0.0316  0.1978   973.6668  0.103532 -436.682518 -436.676093 -436.675149 -436.713587  24.863 -1498.178993 -1506.590751 -1514.294679 -1401.283445
124049  gdb_124050               C1C=Cc2c(non2)O1       3.77018    1.682050    1.173940   5.4758   67.38 -0.2487 -0.0589  0.1899   947.4140  0.091276 -452.706242 -452.699887 -452.698943 -452.737529  24.052 -1364.461845 -1372.028348 -1379.139280 -1274.080468
124050  gdb_124051              C1OC2C1N1N=CC=C21       4.18686    1.573040    1.344840   1.7490   71.09 -0.2451  0.0069  0.2520   926.9352  0.115996 -416.756008 -416.749807 -416.748862 -416.786825  24.215 -1532.023690 -1541.464563 -1549.760860 -1428.232447
124051  gdb_124052              C1OC2C1N1N=CN=C21       4.25332    1.606230    1.377650   3.3411   66.18 -0.2663 -0.0083  0.2580   895.9052  0.104407 -432.812564 -432.806514 -432.805569 -432.843294  23.103 -1418.908918 -1427.555365 -1435.258665 -1321.440455
124052  gdb_124053              C1OC2C1N1N=NC=C21       4.41208    1.534510    1.319170   4.1983   67.16 -0.2609 -0.0100  0.2509   918.4052  0.103749 -432.788561 -432.782459 -432.781514 -432.819332  23.399 -1403.846820 -1412.460636 -1420.163936 -1306.404085
124053  gdb_124054            c1c2c([nH]n1)N=COC2       3.91076    1.621270    1.154380   1.6744   69.78 -0.2148 -0.0230  0.1918   965.7767  0.105694 -432.895917 -432.889444 -432.888500 -432.927433  24.403 -1471.213676 -1479.594686 -1487.298614 -1374.238435
124054  gdb_124055               c1c2c(on1)N=COC2       3.93989    1.638320    1.165580   4.3753   66.02 -0.2324 -0.0468  0.1856   945.7988  0.092456 -452.744414 -452.738132 -452.737188 -452.775716  23.374 -1388.415118 -1396.027430 -1403.138362 -1298.043155
124055  gdb_124056            C1c2c([nH]nn2)N=CO1       3.93006    1.665770    1.178540   2.8676   65.65 -0.2301 -0.0372  0.1929   934.5966  0.093447 -448.930150 -448.923871 -448.922927 -448.961340  23.477 -1344.091020 -1351.704587 -1358.815519 -1253.288585
124056  gdb_124057               C1c2c(onn2)N=CO1       3.93096    1.683730    1.187600   4.2630   62.43 -0.2475 -0.0648  0.1826   916.2075  0.079741 -468.784338 -468.778074 -468.777130 -468.815541  23.053 -1264.863616 -1271.598043 -1278.115979 -1180.806903
124057  gdb_124058            c1c2c([nH]n1)COC=N2       3.89560    1.616600    1.150710   3.5040   69.30 -0.2147 -0.0109  0.2038   968.0801  0.105259 -432.888322 -432.881738 -432.880794 -432.920209  24.639 -1466.447745 -1474.759102 -1482.463030 -1369.705310
124058  gdb_124059               c1c2c(on1)COC=N2       3.90842    1.635390    1.161360   2.4791   65.18 -0.2320 -0.0344  0.1976   947.8144  0.092053 -452.738322 -452.731988 -452.731044 -452.769646  23.618 -1384.592333 -1392.172015 -1399.282947 -1294.234175
124059  gdb_124060               C1c2c(nno2)N=CO1       3.88757    1.670360    1.176980   4.0046   63.08 -0.2380 -0.0554  0.1826   922.4622  0.078498 -468.781559 -468.774824 -468.773880 -468.813237  24.071 -1263.119769 -1269.558639 -1276.076575 -1179.361122
124060  gdb_124061            c1c2c(n[nH]1)COC=N2       3.86396    1.638430    1.158890   1.5113   69.79 -0.2140 -0.0025  0.2116   963.5205  0.105268 -432.893610 -432.887027 -432.886083 -432.925906  24.745 -1469.766013 -1478.077997 -1485.781925 -1373.280229
124061  gdb_124062               c1c2c(no1)COC=N2       3.89140    1.631160    1.157710   1.6988   66.05 -0.2372 -0.0274  0.2098   948.9994  0.092131 -452.742043 -452.735697 -452.734753 -452.773805  23.652 -1386.927294 -1394.499446 -1401.610377 -1296.843985
124062  gdb_124063            c1c2c(n[nH]1)N=COC2       3.87868    1.636520    1.159230   4.2387   69.69 -0.2186 -0.0075  0.2111   963.9112  0.105307 -432.893842 -432.887255 -432.886311 -432.926445  24.668 -1469.911595 -1478.221069 -1485.924997 -1373.618456
124063  gdb_124064            C1c2c(n[nH]n2)N=CO1       3.91056    1.685190    1.186430   2.1652   65.33 -0.2339 -0.0245  0.2094   930.7850  0.093803 -448.934553 -448.928241 -448.927296 -448.965918  23.467 -1346.853942 -1354.446801 -1361.557106 -1256.161321
124064  gdb_124065               c1c2c(no1)N=COC2       3.90390    1.630650    1.158540   4.8063   65.56 -0.2511 -0.0346  0.2165   949.0489  0.092300 -452.742212 -452.735884 -452.734940 -452.774013  23.506 -1387.033343 -1394.616790 -1401.727722 -1296.974507
124065  gdb_124066               C1c2c(non2)N=CO1       3.90412    1.677370    1.181980   4.3929   61.90 -0.2674 -0.0600  0.2075   919.5389  0.080056 -468.766380 -468.760228 -468.759284 -468.797608  22.741 -1253.594810 -1260.399517 -1266.917453 -1169.553784
124066  gdb_124067               c1cn[nH]c1C2COC2       4.44955    1.127500    1.033110   2.7622   74.01 -0.2364  0.0165  0.2529  1163.2616  0.139304 -418.001837 -417.994472 -417.993528 -418.034429  27.518 -1685.940980 -1696.428538 -1705.911454 -1569.892604
124067  gdb_124068                  c1cnoc1C2COC2       4.91306    1.031700    0.973490   3.5622   71.31 -0.2552 -0.0201  0.2352  1206.0730  0.125857 -437.854256 -437.846872 -437.845927 -437.887338  26.732 -1605.603513 -1615.190596 -1624.079888 -1496.600180
124068  gdb_124069             c1c([nH]nn1)C2COC2       5.10008    0.966640    0.921660   3.8184   70.30 -0.2565 -0.0064  0.2501  1247.8426  0.126820 -434.036128 -434.028659 -434.027715 -434.069844  26.731 -1558.854720 -1568.387837 -1577.277757 -1449.889037
124069  gdb_124070                c1c(onn1)C2COC2       5.08517    1.018070    0.967830   3.4771   67.84 -0.2643 -0.0466  0.2177  1190.5656  0.113280 -453.895393 -453.888011 -453.887067 -453.928522  26.300 -1482.813180 -1491.512337 -1499.809261 -1380.216713
124070  gdb_124071             c1c(cn[nH]1)C2COC2       4.92417    0.963520    0.913020   3.4434   73.76 -0.2399  0.0175  0.2574  1274.7159  0.139013 -417.999445 -417.991863 -417.990919 -418.032772  27.773 -1684.439979 -1694.791367 -1704.274283 -1568.852821
124071  gdb_124072             c1c(nn[nH]1)C2COC2       5.02229    0.982560    0.933890   3.2994   70.05 -0.2513 -0.0080  0.2433  1237.7847  0.126677 -434.037882 -434.030383 -434.029438 -434.071740  26.802 -1559.955371 -1569.469662 -1578.358955 -1451.078794
124072  gdb_124073                c1c(con1)C2COC2       4.99468    0.951450    0.904570   1.7368   69.66 -0.2574 -0.0209  0.2364  1267.0828  0.125711 -437.848126 -437.840653 -437.839709 -437.882008  26.731 -1601.756883 -1611.288117 -1620.178037 -1493.255557
124073  gdb_124074                c1c(nno1)C2COC2       5.03671    0.972020    0.924780   1.9263   66.48 -0.2620 -0.0471  0.2149  1230.8377  0.113038 -453.892041 -453.884585 -453.883640 -453.926025  26.314 -1480.709769 -1489.362491 -1497.658788 -1378.649823
124074  gdb_124075             c1nc([nH]n1)C2COC2       4.54507    1.152910    1.059290   2.1475   69.31 -0.2591  0.0025  0.2616  1125.5130  0.127894 -434.065586 -434.058412 -434.057468 -434.098098  26.265 -1577.339880 -1587.058112 -1595.948032 -1467.618677
124075  gdb_124076                c1nc(on1)C2COC2       5.02078    1.053150    0.996960   1.6587   66.53 -0.2635 -0.0357  0.2278  1168.5285  0.114392 -453.918555 -453.911303 -453.910359 -453.951794  25.567 -1497.347543 -1506.128277 -1514.425201 -1394.820103
124076  gdb_124077               c1c[nH]nc1C2COC2       4.87356    0.996150    0.940700   3.2856   73.97 -0.2420  0.0183  0.2603  1249.6068  0.138872 -418.002711 -417.995106 -417.994162 -418.036232  27.857 -1686.489423 -1696.826379 -1706.309295 -1571.024002
124077  gdb_124078             c1[nH]nc(n1)C2COC2       5.02688    1.019240    0.966370   3.8743   69.64 -0.2409 -0.0007  0.2401  1211.0096  0.127524 -434.065136 -434.057728 -434.056784 -434.098931  26.532 -1577.057501 -1586.628896 -1595.518816 -1468.141392
124078  gdb_124079             c1c(n[nH]n1)C2COC2       5.00346    0.990130    0.939940   1.5575   69.73 -0.2515 -0.0090  0.2425  1231.3620  0.127454 -434.043635 -434.036210 -434.035266 -434.077076  26.546 -1563.565430 -1573.126157 -1582.016077 -1454.427183
124079  gdb_124080             C1C(CO1)c2n[nH]nn2       5.16391    1.013630    0.966460   1.8415   66.03 -0.2529 -0.0349  0.2180  1191.8644  0.115328 -450.083546 -450.076298 -450.075354 -450.116880  25.524 -1440.005771 -1448.788387 -1457.085311 -1337.177753
124080  gdb_124081                  c1conc1C2COC2       4.67788    1.052500    0.981750   1.3550   69.91 -0.2576 -0.0139  0.2437  1191.1213  0.125757 -437.852720 -437.845347 -437.844403 -437.885843  26.761 -1604.639659 -1614.233645 -1623.123565 -1495.662054
124081  gdb_124082                c1nc(no1)C2COC2       4.92312    1.060110    0.946480   2.2240   65.60 -0.2534 -0.0313  0.2222  1189.0007  0.114235 -453.916434 -453.909125 -453.908181 -453.950023  25.625 -1496.016597 -1504.761562 -1513.058486 -1393.708784
124082  gdb_124083                c1c(non1)C2COC2       4.66835    1.064740    0.991650   2.5698   66.08 -0.2696 -0.0485  0.2211  1164.8365  0.113657 -453.876010 -453.868764 -453.867820 -453.909062  25.845 -1470.650173 -1479.434671 -1487.731595 -1368.005388
124083  gdb_124084                C1C(CO1)c2nnon2       5.11805    1.020680    0.948500   1.6320   62.73 -0.2660 -0.0785  0.1874  1183.3856  0.101121 -469.919337 -469.912027 -469.911083 -469.953724  25.286 -1349.234084 -1357.089241 -1364.793169 -1253.804398
124084  gdb_124085                c1cnn(c1)C2COC2       4.89229    1.050510    0.990710   0.8470   74.40 -0.2462  0.0132  0.2594  1204.7901  0.138494 -417.997002 -417.989489 -417.988544 -418.030696  27.351 -1682.906974 -1693.301661 -1702.783950 -1567.550112
124085  gdb_124086                c1cn(nn1)C2COC2       4.86609    1.086390    1.020770   2.8246   70.21 -0.2631 -0.0073  0.2559  1157.4292  0.126430 -434.033255 -434.025893 -434.024949 -434.066835  26.360 -1557.051887 -1566.652147 -1575.542067 -1448.000863
124086  gdb_124087                c1ncn(n1)C2COC2       5.02292    1.047400    0.993130   1.6751   69.49 -0.2675 -0.0024  0.2651  1183.0866  0.127182 -434.057705 -434.050347 -434.049403 -434.091397  26.070 -1572.394482 -1581.997252 -1590.887172 -1463.413739
124087  gdb_124088                  c1nncn1C2COC2       5.01120    1.030360    0.977500   4.7556   69.04 -0.2556  0.0066  0.2623  1192.6157  0.126546 -434.045568 -434.038129 -434.037185 -434.079393  26.420 -1564.778405 -1574.330347 -1583.220267 -1455.881121
124088  gdb_124089                  c1nnnn1C2COC2       4.88814    1.097610    1.031270   4.5751   65.73 -0.2836 -0.0223  0.2612  1130.6335  0.114384 -450.073268 -450.066018 -450.065074 -450.106730  25.411 -1433.556233 -1442.337594 -1450.634518 -1330.808537
124089  gdb_124090                c1cnn(n1)C2COC2       5.03069    1.076940    1.019080   1.4518   70.93 -0.2565 -0.0122  0.2443  1165.6135  0.127225 -434.041296 -434.034072 -434.033128 -434.074221  26.060 -1562.097687 -1571.784543 -1580.674463 -1452.635644
124090  gdb_124091                c1nnn(n1)C2COC2       5.14636    1.075320    1.022390   2.4577   66.57 -0.2670 -0.0355  0.2315  1144.8276  0.115040 -450.078850 -450.071711 -450.070767 -450.111946  25.156 -1437.058988 -1445.910003 -1454.206927 -1334.081624
124091  gdb_124092                C1C(CO1)n2nnnn2       5.25736    1.069490    1.021630   3.5748   62.82 -0.2799 -0.0564  0.2235  1127.2308  0.102218 -466.099544 -466.092478 -466.091533 -466.132517  24.522 -1301.440488 -1309.448131 -1317.151431 -1204.763314
124092  gdb_124093             c1c2c([nH]n1)OCOC2       3.72378    1.590490    1.149340   1.9240   66.16 -0.2173  0.0311  0.2484   989.4501  0.116924 -453.955252 -453.948679 -453.947735 -453.986252  25.620 -1520.375241 -1529.582053 -1537.878977 -1416.442808
124093  gdb_124094             c1c2c([nH]n1)COCO2       3.70330    1.591170    1.148080   2.7863   66.50 -0.2165  0.0150  0.2315   989.6951  0.116798 -453.949648 -453.943064 -453.942120 -453.980660  25.640 -1516.858680 -1526.058590 -1534.355514 -1412.933777
124094  gdb_124095                c1c2c(on1)COCO2       3.71025    1.609630    1.158340   2.5759   63.08 -0.2351 -0.0178  0.2172   969.4792  0.103596 -473.799824 -473.793472 -473.792528 -473.830706  24.537 -1435.113711 -1443.570649 -1451.274577 -1337.844795
124095  gdb_124096             C1c2c(nn[nH]2)OCO1       3.74219    1.634280    1.174090   5.0982   62.87 -0.2328 -0.0103  0.2224   957.5954  0.104708 -469.987604 -469.981232 -469.980288 -470.018477  24.540 -1392.072241 -1400.516002 -1408.219930 -1294.437488
124096  gdb_124097                C1c2c(nno2)OCO1       3.72951    1.651930    1.181940   3.9841   59.88 -0.2475 -0.0483  0.1992   939.1231  0.090956 -489.842582 -489.836259 -489.835315 -489.873426  24.135 -1313.340569 -1320.926525 -1328.037457 -1222.425183
124097  gdb_124098                c1c2c(on1)OCOC2       3.74848    1.608390    1.160900   3.7762   62.81 -0.2350 -0.0020  0.2330   969.0151  0.103837 -473.808189 -473.801833 -473.800889 -473.839089  24.474 -1440.362823 -1448.817252 -1456.521180 -1343.105203
124098  gdb_124099                C1c2c(onn2)OCO1       3.70448    1.649820    1.178340   4.0110   60.26 -0.2482 -0.0347  0.2134   941.9511  0.090563 -489.849817 -489.843213 -489.842269 -489.880934  24.709 -1317.880597 -1325.290223 -1332.401155 -1227.136520
124099  gdb_124100                c1c2c(cnn1)COC2       3.95191    1.500360    1.102830   2.9115   72.79 -0.2353 -0.0467  0.1886  1020.6234  0.115563 -416.823129 -416.816401 -416.815456 -416.855287  24.983 -1574.142722 -1583.252898 -1591.549194 -1471.192968
124100  gdb_124101             c1c2c(n[nH]1)OCOC2       3.69969    1.611000    1.157840   3.4574   66.35 -0.2232  0.0176  0.2408   984.9705  0.116831 -453.957228 -453.950659 -453.949715 -453.988196  25.698 -1521.615199 -1530.824521 -1539.121445 -1417.662685
124101  gdb_124102                c1c2c(no1)OCOC2       3.72452    1.602720    1.155830   4.1029   62.61 -0.2564 -0.0131  0.2433   971.0572  0.103822 -473.806335 -473.800007 -473.799062 -473.837208  24.474 -1439.199422 -1447.671421 -1455.374721 -1341.924859
124102  gdb_124103             c1c2c(n[nH]1)COCO2       3.67652    1.611700    1.155950   1.8647   66.56 -0.2165  0.0152  0.2317   985.5024  0.116696 -453.952865 -453.946298 -453.945354 -453.983819  25.788 -1518.877377 -1528.087954 -1536.384878 -1414.916078
124103  gdb_124104             C1c2c(n[nH]n2)OCO1       3.72101    1.658240    1.184150   1.5513   62.40 -0.2394 -0.0099  0.2295   952.0952  0.105224 -469.997637 -469.991261 -469.990316 -470.028482  24.530 -1398.368038 -1406.809290 -1414.512590 -1300.715715
124104  gdb_124105                c1c2c(no1)COCO2       3.70156    1.604020    1.154370   2.3669   62.90 -0.2382 -0.0179  0.2203   971.2618  0.103575 -473.801185 -473.794844 -473.793900 -473.832046  24.638 -1435.967750 -1444.431592 -1452.135520 -1338.685657
124105  gdb_124106                C1c2c(non2)OCO1       3.71490    1.648500    1.178540   4.1766   59.10 -0.2748 -0.0482  0.2266   941.7735  0.091489 -489.829829 -489.823620 -489.822676 -489.860619  23.742 -1305.337947 -1312.995439 -1320.106371 -1214.388675
124106  gdb_124107              CC#Cc1c(cn[nH]1)C       3.35262    0.978780    0.764810   2.8280   89.94 -0.2154 -0.0075  0.2079  1475.9345  0.136130 -380.884268 -380.874795 -380.873851 -380.921049  32.451 -1748.841228 -1758.006624 -1767.489540 -1635.677510
124107  gdb_124108                 CC#Cc1c(cno1)C       3.36127    0.990550    0.772450   3.8348   86.85 -0.2301 -0.0324  0.1977  1451.5801  0.122991 -400.733979 -400.724796 -400.723852 -400.770118  31.350 -1666.804466 -1675.263287 -1684.153207 -1559.975451
124108  gdb_124109              CC#Cc1c(nn[nH]1)C       3.48500    0.970030    0.766050   4.9525   85.97 -0.2292 -0.0230  0.2062  1456.2581  0.123915 -396.922853 -396.913547 -396.912603 -396.959962  31.474 -1624.449491 -1632.830501 -1641.720421 -1517.868970
124109  gdb_124110                 CC#Cc1c(nno1)C       3.49980    0.981210    0.773740   4.9862   83.24 -0.2440 -0.0522  0.1918  1431.6266  0.110557 -416.777777 -416.768691 -416.767747 -416.813896  30.749 -1545.683934 -1553.314443 -1561.611367 -1445.219743
124110  gdb_124111                CC#Cc1cn[nH]c1C       3.45759    0.958180    0.757360   2.6580   88.47 -0.2092  0.0114  0.2205  1485.3738  0.136182 -380.885875 -380.876458 -380.875514 -380.922169  32.465 -1749.849635 -1759.050172 -1768.533088 -1636.380320
124111  gdb_124112              CC#Cc1c([nH]nn1)C       3.46038    0.978490    0.770130   4.7325   84.75 -0.2221 -0.0026  0.2195  1451.5963  0.124052 -396.920764 -396.911593 -396.910649 -396.956566  31.405 -1623.138625 -1631.604349 -1640.494269 -1515.737949
124112  gdb_124113                   CC#Cc1cnoc1C       3.51832    0.950570    0.755430   3.5454   84.54 -0.2261 -0.0164  0.2096  1473.0911  0.122922 -400.738024 -400.728807 -400.727863 -400.774940  31.471 -1669.342740 -1677.780226 -1686.670146 -1563.001300
124113  gdb_124114                 CC#Cc1c(onn1)C       3.50472    0.971280    0.767800   4.5288   81.47 -0.2353 -0.0374  0.1979  1439.7592  0.110324 -416.779278 -416.770144 -416.769199 -416.815732  31.019 -1546.625825 -1554.226214 -1562.522510 -1446.371849
124114  gdb_124115              CC#Cc1c(cn[nH]1)N       3.49666    0.979000    0.769270   3.0495   87.54 -0.1907 -0.0030  0.1877  1445.6624  0.125462 -396.928964 -396.919847 -396.918902 -396.964035  32.327 -1628.284199 -1636.783808 -1645.673100 -1520.424814
124115  gdb_124116                 CC#Cc1c(cno1)N       3.50316    0.989690    0.776170   4.3833   84.76 -0.2054 -0.0278  0.1777  1422.5146  0.112302 -416.778625 -416.769751 -416.768807 -416.813886  31.118 -1546.216061 -1553.979603 -1562.276527 -1445.213468
124116  gdb_124117              CC#Cc1c(nn[nH]1)N       3.64217    0.968280    0.769210   4.6619   83.84 -0.2023 -0.0191  0.1833  1428.8458  0.113496 -412.971163 -412.962305 -412.961360 -413.006283  31.189 -1506.160279 -1513.933233 -1522.229530 -1404.709017
124117  gdb_124118                 CC#Cc1c(nno1)N       3.65729    0.979020    0.776610   5.1416   81.46 -0.2156 -0.0486  0.1670  1404.7837  0.100037 -432.824645 -432.815908 -432.814964 -432.859740  30.383 -1426.489854 -1433.450184 -1441.154112 -1331.760468
124118  gdb_124119                CC#Cc1cn[nH]c1N       3.62845    0.960690    0.764180   3.3956   85.18 -0.1950  0.0252  0.2203  1451.5767  0.125496 -396.932680 -396.923570 -396.922626 -396.967763  32.271 -1630.616022 -1639.120024 -1648.009944 -1522.764168
124119  gdb_124120              CC#Cc1c([nH]nn1)N       3.62373    0.980790    0.776530   5.4416   81.84 -0.2064  0.0092  0.2155  1418.5036  0.113223 -412.966888 -412.957992 -412.957048 -413.001720  31.297 -1503.477679 -1511.226787 -1519.523711 -1401.845693
124120  gdb_124121                   CC#Cc1cnoc1N       3.70968    0.952410    0.761870   4.0254   81.64 -0.2035  0.0064  0.2099  1439.9361  0.112290 -416.789670 -416.780803 -416.779859 -416.824707  31.361 -1553.146898 -1560.914832 -1569.211756 -1452.003743
124121  gdb_124122               CC#CC1=C(N)ON=N1       2.40630    1.085170    0.751460   4.8763   82.53 -0.2150 -0.0624  0.1526  1436.2343  0.097928 -432.856644 -432.846493 -432.845549 -432.893349  33.659 -1446.569515 -1452.642547 -1460.346475 -1352.850418
124122  gdb_124123              CC#Cc1c(nn[nH]1)O       3.69622    0.964090    0.768320   3.5147   79.66 -0.2172 -0.0250  0.1921  1415.1331  0.101250 -432.848375 -432.839863 -432.838919 -432.883267  29.769 -1441.380643 -1448.482162 -1456.186090 -1346.523872
124123  gdb_124124                CC#Cc1cn[nH]c1O       3.72433    0.961690    0.767990   2.7604   80.65 -0.2057  0.0231  0.2288  1428.2804  0.113144 -416.811089 -416.802307 -416.801363 -416.846152  31.000 -1566.587514 -1574.408786 -1582.705710 -1465.460673
124124  gdb_124125              CC#Cc1cc(n[nH]1)C       6.82156    0.721020    0.657430   2.4872   91.82 -0.2181 -0.0082  0.2099  1709.1789  0.136021 -380.886551 -380.877154 -380.876210 -380.922630  32.565 -1750.273831 -1759.486918 -1768.969834 -1636.669601
124125  gdb_124126                 CC#Cc1cc(no1)C       7.05835    0.728020    0.665430   3.3720   88.58 -0.2341 -0.0321  0.2020  1680.0817  0.122879 -400.736949 -400.727800 -400.726856 -400.773190  31.462 -1668.668168 -1677.148324 -1686.038244 -1561.903159
124126  gdb_124127              CC#Cc1cc(n[nH]1)N       6.98326    0.725250    0.660310   2.2326   88.27 -0.1998 -0.0060  0.1938  1664.5856  0.125355 -396.934797 -396.925679 -396.924735 -396.970217  32.398 -1631.944459 -1640.443440 -1649.333360 -1524.304075
124127  gdb_124128                 CC#Cc1cc(no1)N       7.18038    0.733490    0.668830   3.4160   84.94 -0.2247 -0.0283  0.1964  1634.6862  0.112330 -416.786040 -416.777205 -416.776261 -416.822160  31.121 -1550.869041 -1558.657055 -1566.953979 -1450.405477
124128  gdb_124129              CC#Cc1cc(n[nH]1)O       7.11933    0.724520    0.660310   2.6965   83.44 -0.2156 -0.0120  0.2036  1636.1702  0.113000 -416.814759 -416.805950 -416.805006 -416.850432  31.119 -1568.890472 -1576.694801 -1584.991725 -1468.146412
124129  gdb_124130                 CC#Cc1cc(no1)O       7.32903    0.732550    0.668770   2.5146   80.42 -0.2364 -0.0354  0.2010  1606.9770  0.100088 -436.664530 -436.656064 -436.655120 -436.699527  29.690 -1486.891361 -1494.022373 -1501.726301 -1392.460669
124130  gdb_124131                   CC#Cc1ccnn1C       3.73713    0.985990    0.787910   2.8762   90.10 -0.2181 -0.0096  0.2085  1437.0421  0.136151 -380.878578 -380.869231 -380.868287 -380.915354  31.821 -1745.270701 -1754.515164 -1763.998080 -1632.103846
124131  gdb_124132                 CC#Cc1cnn(c1)C       6.57456    0.726390    0.659560   2.2693   90.85 -0.2095  0.0103  0.2199  1699.6274  0.136044 -380.877308 -380.867878 -380.866933 -380.915236  31.945 -1744.473765 -1753.666144 -1763.148433 -1632.029800
124132  gdb_124133                 CC#Cc1cn(nn1)C       7.01669    0.735560    0.671400   4.3141   86.95 -0.2243 -0.0044  0.2199  1662.1986  0.123973 -396.912921 -396.903766 -396.902822 -396.949232  30.965 -1618.217072 -1626.692836 -1635.582756 -1511.135798
124133  gdb_124134                   CC#Cc1cncnn1       5.96321    0.857250    0.753030   3.4996   85.16 -0.2362 -0.0747  0.1615  1451.2631  0.101211 -395.715416 -395.707310 -395.706366 -395.750045  27.869 -1494.623527 -1501.980442 -1509.684370 -1399.857745
124134  gdb_124135                   CC#Cc1cnncn1       6.12775    0.845530    0.746470   4.4546   85.28 -0.2382 -0.0817  0.1565  1459.0188  0.101313 -395.716512 -395.708419 -395.707474 -395.751103  27.791 -1495.311276 -1502.676350 -1510.379650 -1400.521649
124135  gdb_124136                   CC#Cc1cnnn1C       3.78312    0.983070    0.788030   5.3035   85.38 -0.2336 -0.0248  0.2088  1417.6164  0.124132 -396.915453 -396.906307 -396.905363 -396.952317  30.869 -1619.805924 -1628.287336 -1637.177256 -1513.071664
124136  gdb_124137                   CC#Cc1cnnnn1       6.21842    0.849280    0.750720   6.4154   81.67 -0.2536 -0.0976  0.1560  1434.8510  0.087519 -411.709722 -411.701474 -411.700530 -411.744892  27.769 -1342.446319 -1348.824948 -1355.935880 -1254.397394
124137  gdb_124138                CC#Cc1c[nH]nc1C       3.50370    0.960810    0.761160   1.8512   88.03 -0.2104  0.0108  0.2212  1478.4897  0.136016 -380.885970 -380.876570 -380.875626 -380.922514  32.632 -1749.909248 -1759.120453 -1768.603369 -1636.596810
124138  gdb_124139                CC#Cc1c[nH]nc1N       3.67844    0.962920    0.767410   1.6698   85.23 -0.1946  0.0127  0.2073  1446.5247  0.125437 -396.935522 -396.926453 -396.925509 -396.970544  32.479 -1632.399403 -1640.929132 -1649.819052 -1524.509270
124139  gdb_124140                CC#Cc1c[nH]nc1O       3.70637    0.956560    0.763950   1.9048   81.12 -0.2056  0.0086  0.2142  1438.3410  0.113110 -416.812816 -416.804039 -416.803095 -416.847957  31.133 -1567.671222 -1575.495631 -1583.792555 -1466.593327
124140  gdb_124141                   CC#Cc1conc1C       3.50631    0.957200    0.759020   3.4385   83.42 -0.2306 -0.0170  0.2136  1464.8874  0.122941 -400.736245 -400.727085 -400.726141 -400.772689  31.538 -1668.226401 -1676.699655 -1685.589575 -1561.588777
124141  gdb_124142                   CC#Cc1conc1N       3.69457    0.960080    0.766200   3.8214   80.44 -0.2241 -0.0135  0.2106  1431.1989  0.112475 -416.786595 -416.777806 -416.776862 -416.821409  31.247 -1551.217308 -1559.034188 -1567.331112 -1449.934218
124142  gdb_124143                   CC#Cc1conc1O       3.72201    0.953890    0.762910   2.2517   76.60 -0.2307 -0.0194  0.2113  1423.1405  0.100209 -436.662261 -436.653775 -436.652831 -436.697631  29.728 -1485.467543 -1492.586005 -1500.289933 -1391.270912
124143  gdb_124144              CC#Cc1[nH]nc(n1)C       6.55072    0.752750    0.680890   3.1471   86.60 -0.2347 -0.0223  0.2123  1644.1675  0.124536 -396.948714 -396.939567 -396.938622 -396.984602  31.294 -1640.677501 -1649.158285 -1658.047578 -1533.330792
124144  gdb_124145                 CC#Cc1nc(no1)C       6.79456    0.759530    0.689030   2.5119   83.00 -0.2575 -0.0476  0.2099  1615.9783  0.111326 -416.800655 -416.791691 -416.790747 -416.837410  30.297 -1560.040085 -1567.747150 -1576.044074 -1459.974990
124145  gdb_124146              CC#Cc1[nH]nc(n1)N       6.70095    0.758810    0.684990   2.6272   83.37 -0.2084 -0.0195  0.1888  1598.8058  0.114009 -412.999956 -412.991139 -412.990195 -413.035409  31.052 -1524.228146 -1532.026828 -1540.323752 -1422.985844
124146  gdb_124147                 CC#Cc1nc(no1)N       6.90352    0.767020    0.693700   2.4252   79.56 -0.2340 -0.0432  0.1908  1569.7512  0.100866 -432.852562 -432.843940 -432.842995 -432.888092  29.994 -1444.008023 -1451.040516 -1458.743817 -1349.551603
124147  gdb_124148              CC#Cc1[nH]nc(n1)O       6.74135    0.758890    0.685020   4.0652   78.54 -0.2268 -0.0282  0.1987  1571.2515  0.101759 -432.877409 -432.868935 -432.867990 -432.912364  29.596 -1459.599739 -1466.725104 -1474.428404 -1364.782502
124148  gdb_124149                 CC#Cc1nc(no1)O       6.95927    0.766660    0.693580   4.3099   75.04 -0.2535 -0.0538  0.1997  1543.1252  0.088504 -452.727614 -452.719287 -452.718342 -452.763415  28.540 -1377.872967 -1384.202023 -1391.312327 -1290.324166
124149  gdb_124150                   CC#Cc1nccnn1       5.95461    0.873130    0.765100   2.1379   85.52 -0.2354 -0.0713  0.1641  1437.8440  0.101038 -395.713508 -395.705393 -395.704449 -395.748524  27.876 -1493.426239 -1500.777507 -1508.481435 -1398.903304
124150  gdb_124151                   CC#Cc1ncnn1C       3.74698    1.005620    0.800820   3.9111   84.97 -0.2364 -0.0234  0.2130  1403.6315  0.124832 -396.939263 -396.930183 -396.929239 -396.975358  30.560 -1634.746914 -1643.269741 -1652.159661 -1527.530098
124151  gdb_124152                   CC#Cc1ncnnn1       6.25383    0.868270    0.766060   4.2374   81.03 -0.2521 -0.0946  0.1574  1415.3632  0.088431 -411.738829 -411.730674 -411.729730 -411.774399  27.315 -1360.711223 -1367.148211 -1374.259143 -1272.913302
124152  gdb_124153                 CC#Cc1ccn(n1)C       5.83616    0.763630    0.681050   1.9459   91.02 -0.2133  0.0042  0.2175  1656.5399  0.135875 -380.876006 -380.866580 -380.865636 -380.913783  31.974 -1743.656748 -1752.851638 -1762.334554 -1631.118029
124153  gdb_124154                 CC#Cc1ncn(n1)C       6.22362    0.771400    0.692290   2.3953   86.05 -0.2274 -0.0072  0.2202  1620.8019  0.124593 -396.936606 -396.927496 -396.926551 -396.973063  30.704 -1633.079622 -1641.583624 -1650.472917 -1526.089965
124154  gdb_124155                 CC#Cc1cnn(n1)C       6.33398    0.758860    0.683530   0.3939   86.92 -0.2273 -0.0133  0.2141  1634.4320  0.124469 -396.919884 -396.910686 -396.909741 -396.957077  30.703 -1622.586417 -1631.035198 -1639.924490 -1516.058606
124155  gdb_124156                 CC#Cc1nnn(n1)C       6.77584    0.766970    0.695010   2.4269   82.45 -0.2459 -0.0278  0.2180  1599.2969  0.112362 -412.957999 -412.949044 -412.948100 -412.994605  29.768 -1497.899751 -1505.611837 -1513.908761 -1397.380967
124156  gdb_124157          CC#Cc1[nH]c(=O)[nH]n1       6.45215    0.765180    0.687000   3.9812   78.63 -0.2186 -0.0263  0.1922  1564.5423  0.101509 -432.891628 -432.883018 -432.882074 -432.927100  29.841 -1468.522290 -1475.562313 -1483.266241 -1374.029474
124157  gdb_124158              CC#Cc1cc([nH]n1)C       6.53050    0.726690    0.659300   2.3849   90.24 -0.2142  0.0057  0.2199  1706.7389  0.135941 -380.883521 -380.874049 -380.873105 -380.920674  32.543 -1748.372478 -1757.538502 -1767.021418 -1635.442194
124158  gdb_124159              CC#Cc1nc([nH]n1)C       6.27350    0.758970    0.682830   2.2762   85.26 -0.2262 -0.0051  0.2211  1641.9337  0.124332 -396.946367 -396.937077 -396.936133 -396.982978  31.359 -1639.204738 -1647.595788 -1656.485708 -1532.311717
124159  gdb_124160              CC#Cc1cc([nH]n1)N       6.67843    0.730190    0.661780   3.1420   86.42 -0.2043  0.0102  0.2145  1663.4133  0.125094 -396.928477 -396.919242 -396.918298 -396.964427  32.447 -1627.978602 -1636.404165 -1645.294085 -1520.670798
124160  gdb_124161              CC#Cc1nc([nH]n1)N       6.40409    0.765090    0.686990   2.8906   81.58 -0.2147  0.0006  0.2152  1596.7647  0.113731 -412.996180 -412.987256 -412.986312 -413.032111  31.199 -1521.858672 -1529.590211 -1537.887135 -1420.916319
124161  gdb_124162              CC#Cc1nc([nH]n1)O       6.51888    0.764340    0.687060   1.2915   76.75 -0.2251 -0.0059  0.2191  1569.2136  0.101570 -432.875940 -432.867401 -432.866456 -432.911910  29.726 -1458.677928 -1465.762505 -1473.465806 -1364.497613
124162  gdb_124163              CC#Cc1c(c[nH]n1)C       3.38414    0.990140    0.773370   1.9237   88.06 -0.2149  0.0047  0.2196  1462.9057  0.135977 -380.881583 -380.872135 -380.871191 -380.918606  32.564 -1747.156366 -1756.337450 -1765.820366 -1634.144505
124163  gdb_124164              CC#Cc1c(c[nH]n1)N       3.54038    0.993320    0.780290   2.3127   85.60 -0.1936  0.0059  0.1995  1429.3789  0.125343 -396.926036 -396.916937 -396.915993 -396.961192  32.388 -1626.446852 -1634.957757 -1643.847677 -1518.640806
124164  gdb_124165              CC#Cc1c(n[nH]n1)C       3.50705    0.982130    0.774650   1.0098   83.81 -0.2284 -0.0133  0.2151  1443.5008  0.124470 -396.926580 -396.917338 -396.916394 -396.964127  31.316 -1626.788217 -1635.209388 -1644.099308 -1520.482545
124165  gdb_124166              CC#Cc1c(n[nH]n1)N       3.68056    0.983950    0.780760   1.8110   81.42 -0.2073 -0.0110  0.1963  1411.6654  0.113899 -412.975406 -412.966557 -412.965613 -413.010240  31.198 -1508.822800 -1516.601402 -1524.898326 -1407.192070
124166  gdb_124167              CC#Cc1c(n[nH]n1)O       3.71688    0.977510    0.777720   0.7228   77.43 -0.2201 -0.0163  0.2038  1402.4814  0.101511 -432.851149 -432.842588 -432.841644 -432.886050  29.863 -1443.121353 -1450.192124 -1457.896052 -1348.270230
124167  gdb_124168               CC#CC1=NOC(=N)O1       6.51101    0.789580    0.707300   3.9656   75.76 -0.2485 -0.0537  0.1949  1524.1520  0.087733 -452.708545 -452.700227 -452.699282 -452.744063  28.481 -1365.906998 -1372.241701 -1379.352006 -1278.180612
124168  gdb_124169             CC#Cc1[nH]c(=O)on1       6.72098    0.764650    0.689510   6.7273   73.51 -0.2506 -0.0468  0.2038  1544.5908  0.088501 -452.745799 -452.737432 -452.736488 -452.781233  28.661 -1389.284218 -1395.588174 -1402.699106 -1301.505122
124169  gdb_124170                CC#Cc1noc(=O)o1       6.63098    0.786510    0.706220   5.7639   70.25 -0.2717 -0.0616  0.2101  1502.0148  0.075869 -472.615617 -472.607517 -472.606572 -472.651067  27.251 -1319.864780 -1325.447728 -1331.965036 -1238.833288
124170  gdb_124171                 CC#Cc1cc(on1)C       6.87762    0.726430    0.662460   3.1155   85.96 -0.2410 -0.0231  0.2179  1684.0300  0.122780 -400.735616 -400.726385 -400.725441 -400.773025  31.510 -1667.831698 -1676.260399 -1685.150319 -1561.799620
124171  gdb_124172                 CC#Cc1nc(on1)C       6.64111    0.756670    0.685080   1.4795   80.95 -0.2520 -0.0346  0.2174  1621.7601  0.111175 -416.800239 -416.791154 -416.790210 -416.836987  30.385 -1559.779041 -1567.410178 -1575.707102 -1459.709553
124172  gdb_124173                 CC#Cc1cc(on1)N       7.06913    0.731380    0.665950   3.5854   82.54 -0.2177 -0.0129  0.2048  1638.0466  0.112015 -416.785174 -416.776232 -416.775288 -416.821782  31.449 -1550.325618 -1558.046489 -1566.343413 -1450.168279
124173  gdb_124174                 CC#Cc1nc(on1)N       6.82191    0.763680    0.690030   2.3175   77.37 -0.2365 -0.0224  0.2141  1574.6398  0.100699 -432.854675 -432.845990 -432.845046 -432.890307  30.229 -1445.333950 -1452.326910 -1460.030838 -1350.941536
124174  gdb_124175                 CC#Cc1c(con1)C       3.39601    0.986430    0.771730   3.5197   83.36 -0.2445 -0.0252  0.2194  1448.5235  0.122919 -400.730951 -400.721747 -400.720803 -400.767903  31.457 -1664.904369 -1673.350012 -1682.239932 -1558.585519
124175  gdb_124176                 CC#Cc1c(con1)N       3.55937    0.990470    0.779320   4.1991   80.89 -0.2152 -0.0244  0.1908  1413.8630  0.112221 -416.774738 -416.765858 -416.764914 -416.809702  31.282 -1543.776934 -1551.536710 -1559.833634 -1442.587970
124176  gdb_124177                 CC#Cc1c(non1)C       3.50716    0.979540    0.773050   4.8014   79.56 -0.2584 -0.0497  0.2088  1429.5720  0.110812 -416.759321 -416.750293 -416.749348 -416.796179  30.572 -1534.102628 -1541.769533 -1550.065829 -1434.102166
124177  gdb_124178                 CC#Cc1c(non1)N       3.69179    0.982550    0.780290   5.4756   76.92 -0.2408 -0.0460  0.1948  1395.9367  0.100293 -432.808769 -432.800125 -432.799181 -432.843527  30.339 -1416.527521 -1423.546210 -1431.250138 -1321.586665
124178  gdb_124179                CC#CCc1ccn[nH]1       4.68038    0.829660    0.710930   3.0314   82.40 -0.2297  0.0310  0.2607  1560.4218  0.136827 -380.872403 -380.863346 -380.862402 -380.909683  31.303 -1741.395833 -1750.822274 -1760.305190 -1628.545242
124179  gdb_124180                   CC#CCc1ccno1       4.25301    0.795400    0.747560   2.9497   79.25 -0.2518 -0.0106  0.2412  1549.3708  0.123543 -400.721948 -400.713040 -400.712096 -400.758633  30.390 -1659.254905 -1667.886292 -1676.776212 -1552.768510
124180  gdb_124181                CC#CCc1cnn[nH]1       4.82475    0.822400    0.709210   5.3481   78.36 -0.2474  0.0077  0.2551  1541.3058  0.124717 -396.908083 -396.899180 -396.898236 -396.945001  30.279 -1615.181183 -1623.815079 -1632.704999 -1508.480808
124181  gdb_124182                   CC#CCc1cnno1       5.26227    0.773830    0.680280   4.5421   75.05 -0.2651 -0.0365  0.2286  1580.0091  0.110864 -416.765239 -416.756359 -416.755414 -416.801669  30.034 -1537.816226 -1545.576002 -1553.872299 -1437.547190
124182  gdb_124183                CC#CCc1c[nH]nc1       4.51903    0.769670    0.694270   2.0566   82.05 -0.2327  0.0238  0.2565  1618.6047  0.136779 -380.868074 -380.858981 -380.858037 -380.904902  31.447 -1738.679347 -1748.083197 -1757.566113 -1625.545122
124183  gdb_124184                CC#CCc1c[nH]nn1       5.15756    0.777680    0.681450   4.3932   77.97 -0.2465  0.0008  0.2473  1594.6042  0.124569 -396.908314 -396.899423 -396.898478 -396.944407  30.484 -1615.326138 -1623.967564 -1632.856857 -1508.108067
124184  gdb_124185                   CC#CCc1cnoc1       4.45102    0.768290    0.699050   3.2470   78.14 -0.2511 -0.0106  0.2405  1596.8353  0.123630 -400.718291 -400.709402 -400.708458 -400.754790  30.361 -1656.960105 -1665.603414 -1674.493334 -1550.356993
124185  gdb_124186                   CC#CCc1conn1       5.11529    0.778620    0.681440   4.1891   74.39 -0.2599 -0.0379  0.2220  1577.2139  0.111022 -416.763251 -416.754440 -416.753496 -416.799140  29.915 -1536.568738 -1544.371813 -1552.668737 -1435.960220
124186  gdb_124187                CC#CCc1[nH]ncn1       4.90249    0.831870    0.717490   3.7049   77.62 -0.2541  0.0161  0.2702  1530.3624  0.125491 -396.937310 -396.928516 -396.927572 -396.973100  30.043 -1633.521389 -1642.223683 -1651.113603 -1526.113183
124187  gdb_124188                   CC#CCc1ncno1       4.55742    0.813360    0.746020   1.9211   74.48 -0.2606 -0.0256  0.2350  1515.1026  0.112091 -416.786790 -416.778055 -416.777111 -416.823227  29.223 -1551.339672 -1559.190438 -1567.487362 -1451.075029
124188  gdb_124189                CC#CCc1cc[nH]n1       4.75491    0.774940    0.694790   2.0573   82.21 -0.2356  0.0239  0.2595  1612.3213  0.136597 -380.871626 -380.862528 -380.861584 -380.909096  31.555 -1740.908259 -1750.308971 -1759.791887 -1628.176895
124189  gdb_124190                CC#CCc1nc[nH]n1       4.42211    0.786770    0.745620   2.4457   78.16 -0.2402  0.0086  0.2488  1551.8754  0.125274 -396.933418 -396.924533 -396.923589 -396.970961  30.213 -1631.079124 -1639.724315 -1648.614235 -1524.770941
124190  gdb_124191                CC#CCc1cn[nH]n1       5.01948    0.785990    0.688440   0.6694   77.68 -0.2482 -0.0039  0.2443  1584.5432  0.125186 -396.913223 -396.904293 -396.903349 -396.950741  30.233 -1618.406579 -1627.023533 -1635.913453 -1512.082709
124191  gdb_124192                   CC#CCc1ccon1       4.63217    0.774630    0.704310   3.1128   78.36 -0.2527 -0.0091  0.2436  1586.4014  0.123535 -400.722117 -400.713255 -400.712311 -400.758402  30.453 -1659.360954 -1668.021206 -1676.911126 -1552.623556
124192  gdb_124193                   CC#CCc1ncon1       4.49589    0.790290    0.740870   1.3469   74.30 -0.2530 -0.0261  0.2269  1532.5119  0.112114 -416.785594 -416.776882 -416.775938 -416.822764  29.237 -1550.589172 -1558.454370 -1566.751294 -1450.784493
124193  gdb_124194                   CC#CCc1cnon1       4.65861    0.784780    0.705040   4.0767   74.42 -0.2639 -0.0438  0.2201  1558.3276  0.111415 -416.746047 -416.737290 -416.736346 -416.782422  29.539 -1525.773073 -1533.610033 -1541.906957 -1425.469525
124194  gdb_124195                   CC#CCc1nnon1       4.46396    0.795300    0.744740   2.9397   71.35 -0.2645 -0.0711  0.1935  1508.6604  0.099029 -432.788805 -432.780123 -432.779179 -432.825138  28.911 -1403.999932 -1410.994775 -1418.698703 -1310.047402
124195  gdb_124196                   CC#CCn1cccn1       5.05976    0.804010    0.711810   2.9733   83.04 -0.2362  0.0247  0.2609  1573.0816  0.136567 -380.864154 -380.855199 -380.854255 -380.900479  30.883 -1736.219512 -1745.709958 -1755.192874 -1622.769649
124196  gdb_124197                   CC#CCn1ccnn1       5.00869    0.797210    0.721520   5.1923   78.96 -0.2557  0.0015  0.2572  1548.0909  0.124487 -396.900684 -396.891869 -396.890925 -396.936992  29.936 -1610.538244 -1619.227361 -1628.117281 -1503.455088
124197  gdb_124198                   CC#CCn1cncn1       5.24267    0.814980    0.711580   4.0158   78.20 -0.2603  0.0112  0.2716  1541.8541  0.125268 -396.926238 -396.917409 -396.916465 -396.963300  29.601 -1626.573609 -1635.253941 -1644.143861 -1519.963595
124198  gdb_124199                   CC#CCn1cnnc1       4.26311    0.782840    0.768300   6.2513   77.67 -0.2483  0.0117  0.2600  1530.9072  0.124601 -396.913307 -396.904398 -396.903454 -396.950618  29.973 -1618.459290 -1627.089421 -1635.979341 -1512.005526
124199  gdb_124200                   CC#CCn1cnnn1       5.31241    0.808840    0.712350   6.7154   74.42 -0.2785 -0.0135  0.2650  1522.9512  0.112473 -412.941723 -412.932973 -412.932029 -412.978569  28.993 -1487.686415 -1495.527139 -1503.824063 -1387.318233
124200  gdb_124201                   CC#CCn1nccn1       4.29311    0.807910    0.796580   0.9770   79.07 -0.2575 -0.0030  0.2545  1502.7653  0.125058 -396.906428 -396.897623 -396.896679 -396.943571  29.652 -1614.142656 -1622.838048 -1631.727968 -1507.583470
124201  gdb_124202                   CC#CCn1ncnn1       4.56921    0.809750    0.775890   3.3039   75.03 -0.2687 -0.0247  0.2440  1490.6620  0.112971 -412.945491 -412.936832 -412.935888 -412.982278  28.710 -1490.050868 -1497.948697 -1506.245621 -1389.645663
124202  gdb_124203                   CC#CCn1nnnn1       4.51798    0.806460    0.790460   5.2640   71.15 -0.2800 -0.0459  0.2341  1464.5453  0.100078 -428.966352 -428.957728 -428.956784 -429.003339  28.120 -1354.537162 -1361.567773 -1369.271701 -1260.634833
124203  gdb_124204                 CC(=N)Nc1ccno1       4.92336    1.010030    0.842510   5.1827   76.16 -0.2250 -0.0141  0.2109  1319.1739  0.124867 -434.069684 -434.061310 -434.060366 -434.103772  30.326 -1579.911412 -1588.876633 -1597.766553 -1471.179163
124204  gdb_124205       CC(=[NH2+])NC1=CN=N[N-]1       4.74496    0.991830    0.824770  13.7163   84.79 -0.1987 -0.0531  0.1456  1319.8832  0.125318 -430.218489 -430.209942 -430.208998 -430.252236  31.129 -1512.412779 -1521.268814 -1530.158734 -1403.106359
124205  gdb_124206                 CC(=N)Nc1cnno1       5.09015    0.992740    0.835060   7.0146   73.45 -0.2311 -0.0270  0.2042  1311.4137  0.111895 -450.107712 -450.099188 -450.098244 -450.142132  30.187 -1455.170153 -1463.152068 -1471.448992 -1353.023611
124206  gdb_124207              CC(=N)Nc1c[nH]nn1       4.75330    0.991620    0.824700   3.8505   75.95 -0.2157 -0.0107  0.2051  1318.2626  0.126387 -430.250876 -430.242769 -430.241825 -430.284482  29.987 -1532.735913 -1541.868052 -1550.757972 -1423.341014
124207  gdb_124208                 CC(=N)Nc1cnoc1       4.96092    0.964140    0.811340   5.5331   73.82 -0.2153 -0.0038  0.2116  1353.6269  0.124918 -434.065911 -434.057477 -434.056533 -434.099802  30.435 -1577.543821 -1586.471391 -1595.361311 -1468.687952
124208  gdb_124209                 CC(=N)Nc1conn1       5.01532    0.989940    0.831030   4.9502   70.41 -0.2272 -0.0318  0.1954  1311.3840  0.112639 -450.113494 -450.105232 -450.104288 -450.147175  29.607 -1458.798410 -1466.944732 -1475.241656 -1356.188139
124209  gdb_124210              CC(=N)Nc1[nH]ncn1       4.72497    1.029240    0.849700   1.0153   75.72 -0.2296 -0.0062  0.2234  1289.2904  0.127114 -430.279202 -430.271098 -430.270154 -430.312960  29.706 -1550.510733 -1559.644754 -1568.534674 -1441.211215
124210  gdb_124211                 CC(=N)Nc1ncno1       5.03382    1.029980    0.859620   4.8846   71.42 -0.2425 -0.0183  0.2242  1285.4212  0.113614 -450.135998 -450.127819 -450.126875 -450.169917  28.913 -1472.919873 -1481.118278 -1489.415202 -1370.458948
124211  gdb_124212              CC(=N)Nc1cc[nH]n1       4.84608    0.985180    0.822930   1.2045   78.62 -0.1993  0.0217  0.2210  1359.3305  0.138182 -414.222259 -414.213688 -414.212744 -414.256227  31.439 -1663.382659 -1673.112814 -1682.595730 -1547.837545
124212  gdb_124213              CC(=N)Nc1nc[nH]n1       4.96361    1.013270    0.845930   3.7542   73.40 -0.2208  0.0014  0.2223  1311.8485  0.126921 -430.286800 -430.278536 -430.277592 -430.320395  29.960 -1555.278546 -1564.312166 -1573.202086 -1445.876745
124213  gdb_124214              CC(=N)Nc1cn[nH]n1       4.73204    0.997110    0.827840   2.1809   75.68 -0.2199 -0.0117  0.2082  1314.1777  0.127077 -430.256173 -430.248071 -430.247127 -430.289970  29.760 -1536.059828 -1545.195104 -1554.085024 -1426.784784
124214  gdb_124215              CC(=N)Nc1n[nH]nn1       5.05212    0.999720    0.844680   4.3325   70.67 -0.2309 -0.0206  0.2103  1303.3155  0.114145 -446.294566 -446.286217 -446.285273 -446.329690  29.170 -1411.547610 -1419.638711 -1427.935635 -1309.482644
124215  gdb_124216                 CC(=N)Nc1ccon1       4.90433    0.981930    0.822320   2.8646   74.33 -0.2266 -0.0063  0.2203  1341.3837  0.125252 -434.073135 -434.064850 -434.063906 -434.106896  30.099 -1582.076946 -1591.098015 -1599.987935 -1473.139501
124216  gdb_124217                 CC(=N)Nc1ncon1       5.02186    1.000210    0.838440   3.8132   70.35 -0.2384 -0.0177  0.2208  1309.5597  0.113417 -450.132503 -450.124307 -450.123363 -450.166284  29.086 -1470.726729 -1478.914466 -1487.211390 -1368.179208
124217  gdb_124218                 CC(=N)Nc1cnon1       4.96756    0.988870    0.828960   5.5946   70.37 -0.2434 -0.0362  0.2072  1314.1975  0.113097 -450.097054 -450.088893 -450.087949 -450.130719  29.230 -1448.482162 -1456.691862 -1464.988786 -1345.861850
124218  gdb_124219                 CC(=N)Nc1nnon1       5.10793    1.001420    0.841670   3.3964   66.51 -0.2642 -0.0760  0.1882  1282.0931  0.100680 -466.138923 -466.130906 -466.129962 -466.172341  28.448 -1326.151165 -1333.562047 -1341.265975 -1229.753233
124219  gdb_124220               CC(=N)OC1=CC=NN1       4.82645    0.996460    0.903820   1.8584   72.30 -0.2419  0.0047  0.2466  1283.8347  0.125203 -434.090021 -434.081737 -434.080793 -434.124018  29.918 -1592.673063 -1601.694760 -1610.584680 -1483.883710
124220  gdb_124221               CC(=N)OC1=CC=NO1       4.84482    1.006390    0.981810   4.0236   68.76 -0.2514 -0.0044  0.2469  1231.5792  0.111977 -453.940841 -453.932684 -453.931740 -453.974900  28.881 -1511.332209 -1519.545046 -1527.841970 -1409.319326
124221  gdb_124222               CC(=N)OC1=CN=NO1       5.13930    0.817190    0.762130   2.3622   72.94 -0.2533 -0.0741  0.1793  1430.1415  0.097670 -470.013095 -470.003846 -470.002902 -470.048581  31.358 -1408.068073 -1414.706490 -1422.410418 -1313.328019
124222  gdb_124223               CC(=N)OC1=CNN=C1       4.80031    0.950360    0.934660   2.7430   71.58 -0.2491  0.0080  0.2572  1286.8310  0.125237 -434.086749 -434.078410 -434.077466 -434.121606  29.880 -1590.619853 -1599.607037 -1608.496957 -1482.370158
124223  gdb_124224               CC(=N)OC1=CNN=N1       5.02668    1.036920    0.864190   4.1194   69.17 -0.2377  0.0015  0.2392  1273.2539  0.113523 -450.128656 -450.120655 -450.119711 -450.162125  28.775 -1468.312702 -1476.622803 -1484.919727 -1365.569398
124224  gdb_124225               CC(=N)OC1=CON=C1       4.82811    0.956690    0.919830   2.4435   68.09 -0.2675 -0.0274  0.2400  1274.0425  0.111903 -453.933777 -453.925620 -453.924676 -453.968195  28.895 -1506.899485 -1515.112323 -1523.409247 -1405.111878
124225  gdb_124226               CC(=N)OC1=CON=N1       4.92180    1.003250    0.919640   3.5180   65.27 -0.2729 -0.0560  0.2169  1238.6053  0.099226 -469.977720 -469.969589 -469.968645 -470.012709  28.450 -1385.869942 -1393.209915 -1400.913843 -1290.818016
124226  gdb_124227               CC(=N)OC1=NC=NO1       4.97812    1.038720    1.007050   3.4972   64.10 -0.2846 -0.0193  0.2653  1188.5364  0.100587 -470.005661 -469.997689 -469.996745 -470.039659  27.628 -1403.403171 -1410.842917 -1418.546845 -1307.729384
124227  gdb_124228               CC(=N)OC1=NNC=C1       4.88894    1.037960    0.862870   3.9428   72.92 -0.2356  0.0097  0.2453  1295.2829  0.125296 -434.093965 -434.085641 -434.084697 -434.128672  30.084 -1595.147958 -1604.144555 -1613.034475 -1486.804137
124228  gdb_124229               CC(=N)OC1=NNC=N1       4.89182    1.016730    0.998720   1.0435   67.42 -0.2578  0.0087  0.2666  1217.4062  0.113886 -450.153695 -450.145623 -450.144679 -450.187500  28.576 -1484.024900 -1492.290448 -1500.587372 -1381.492439
124229  gdb_124230               CC(=N)OC1=NNN=C1       5.03991    1.031000    0.862090   1.3867   68.83 -0.2517 -0.0166  0.2351  1275.4434  0.113744 -450.132603 -450.124446 -450.123502 -450.167458  28.831 -1470.789480 -1479.001690 -1487.298614 -1368.915904
124230  gdb_124231               CC(=N)OC1=NNN=N1       5.01090    1.010120    1.006450   2.3988   63.91 -0.2823 -0.0278  0.2546  1196.6262  0.101569 -466.169945 -466.161988 -466.161043 -466.203832  27.612 -1345.617749 -1353.066281 -1360.769582 -1249.514119
124231  gdb_124232               CC(=N)OC1=NOC=C1       4.95074    1.035990    0.861290   3.8871   69.27 -0.2655 -0.0205  0.2450  1279.3455  0.112160 -453.943053 -453.934997 -453.934053 -453.976973  28.891 -1512.720259 -1520.996475 -1529.293399 -1410.620152
124232  gdb_124233               CC(=N)OC1=NOC=N1       4.97122    1.024540    0.982990   2.2485   63.92 -0.2841 -0.0253  0.2588  1202.8541  0.100653 -470.004029 -469.996107 -469.995163 -470.037782  27.608 -1402.379076 -1409.850198 -1417.554126 -1306.551549
124233  gdb_124234               CC(=N)OC1=NON=C1       5.05653    1.026310    0.857690   3.5278   65.56 -0.2821 -0.0552  0.2269  1264.4259  0.099901 -469.964177 -469.956231 -469.955286 -469.997994  28.064 -1377.371587 -1384.827649 -1392.530950 -1281.584221
124234  gdb_124235               CC(=N)OC1=NON=N1       5.10677    1.050470    0.875980   1.9986   61.92 -0.2949 -0.0829  0.2120  1227.4087  0.087511 -486.006685 -485.998828 -485.997884 -486.040487  27.343 -1255.441569 -1262.064299 -1269.175231 -1166.022164
124235  gdb_124236              Cc1cn[nH]c1C(=O)C       2.57133    1.543140    0.976010   1.7733   78.06 -0.2472 -0.0517  0.1955  1175.2783  0.136020 -418.060568 -418.051639 -418.050695 -418.094735  31.787 -1722.795212 -1732.301345 -1741.784261 -1607.735161
124236  gdb_124237                 Cc1cnoc1C(=O)C       2.57005    1.562440    0.983490   1.0102   74.39 -0.2637 -0.0695  0.1942  1156.9487  0.122731 -437.911744 -437.902926 -437.901982 -437.946141  30.809 -1641.677751 -1650.364985 -1659.254905 -1533.499592
124237  gdb_124238            Cc1c([nH]nn1)C(=O)C       2.66109    1.513990    0.976700   3.5125   74.08 -0.2640 -0.0656  0.1984  1158.9994  0.123758 -434.097458 -434.088595 -434.087650 -434.132666  30.829 -1597.339847 -1605.998216 -1614.887509 -1489.310408
124238  gdb_124239               Cc1c(onn1)C(=O)C       2.67088    1.538700    0.988180   1.5047   70.57 -0.2771 -0.0858  0.1913  1136.4718  0.110145 -453.953956 -453.945212 -453.944268 -453.988216  30.303 -1519.561989 -1527.406479 -1535.703403 -1417.675235
124239  gdb_124240            Cc1c(cn[nH]1)C(=O)C       2.63730    1.499570    0.967370   1.6810   76.85 -0.2399 -0.0284  0.2115  1181.8007  0.136197 -418.066333 -418.057404 -418.056460 -418.100699  31.638 -1726.412801 -1735.918935 -1745.401851 -1611.477625
124240  gdb_124241            Cc1c(nn[nH]1)C(=O)C       2.63592    1.537370    0.982820   3.3726   73.44 -0.2497 -0.0410  0.2087  1154.6137  0.123918 -434.103556 -434.094769 -434.093825 -434.137848  30.764 -1601.166397 -1609.872457 -1618.762377 -1492.562159
124241  gdb_124242               Cc1c(cno1)C(=O)C       2.67677    1.476500    0.962980   1.1568   73.29 -0.2572 -0.0498  0.2074  1172.1577  0.122787 -437.916606 -437.907838 -437.906893 -437.950915  30.793 -1644.728699 -1653.447309 -1662.336602 -1536.495320
124242  gdb_124243               Cc1c(nno1)C(=O)C       2.66943    1.526460    0.982920   1.1526   70.28 -0.2640 -0.0586  0.2054  1140.1826  0.109964 -453.960839 -453.952034 -453.951090 -453.994997  30.603 -1523.881134 -1531.687346 -1539.984270 -1421.930374
124243  gdb_124244            CC(=O)c1c(cn[nH]1)N       2.67635    1.558100    0.991790   1.2359   76.63 -0.2059 -0.0436  0.1623  1136.1655  0.125341 -434.112774 -434.104229 -434.103285 -434.145989  31.627 -1606.950775 -1615.808692 -1624.698612 -1497.670710
124244  gdb_124245               CC(=O)c1c(cno1)N       2.67687    1.589300    1.004210   2.0309   72.99 -0.2251 -0.0609  0.1643  1112.8646  0.112205 -453.964195 -453.955835 -453.954890 -453.997520  30.429 -1525.987054 -1534.072507 -1542.368804 -1423.513579
124245  gdb_124246            CC(=O)c1c(nn[nH]1)N       2.78175    1.540480    0.998220   2.7154   72.58 -0.2206 -0.0561  0.1645  1114.5489  0.113182 -450.153784 -450.145382 -450.144438 -450.186932  30.691 -1484.080748 -1492.139218 -1500.436142 -1381.136014
124246  gdb_124247               CC(=O)c1c(nno1)N       2.78514    1.567320    1.009750   1.6509   69.35 -0.2367 -0.0780  0.1588  1092.3853  0.099690 -470.008565 -470.000235 -469.999291 -470.041871  29.893 -1405.225457 -1412.440555 -1420.144483 -1309.117433
124247  gdb_124248              CC(=O)c1cn[nH]c1N       2.75283    1.515650    0.984370   2.0608   74.55 -0.2148 -0.0216  0.1932  1141.8615  0.125557 -434.121138 -434.112676 -434.111732 -434.154290  31.347 -1612.199260 -1621.109261 -1629.999181 -1502.879662
124248  gdb_124249                 CC(=O)c1cnoc1N       2.81876    1.506200    0.987710   1.0167   71.08 -0.2273 -0.0299  0.1974  1124.3069  0.111703 -453.978931 -453.970245 -453.969300 -454.012895  30.796 -1535.234026 -1543.114912 -1551.411208 -1433.161530
124249  gdb_124250             CC(=O)C1=C(N)ON=N1       2.09516    1.684800    0.939310   2.4475   71.03 -0.2582 -0.0791  0.1791  1156.4608  0.098427 -470.046442 -470.037159 -470.036214 -470.080981  32.233 -1428.993615 -1435.610698 -1443.313998 -1333.659310
124250  gdb_124251            CC(=O)c1c(cn[nH]1)O       2.74385    1.567860    1.003990   3.2278   71.79 -0.2289 -0.0580  0.1710  1108.1511  0.113303 -453.992099 -453.983993 -453.983049 -454.025119  29.579 -1543.497065 -1551.741906 -1560.038830 -1440.832200
124251  gdb_124252               CC(=O)c1c(nno1)O       2.84612    1.582590    1.023470   3.1759   64.40 -0.2640 -0.0948  0.1692  1063.8063  0.087648 -489.883266 -489.875450 -489.874506 -489.916224  27.771 -1338.870145 -1345.519231 -1352.630162 -1249.281313
124252  gdb_124253              CC(=O)c1cn[nH]c1O       2.84496    1.530590    1.001360   0.8541   69.93 -0.2344 -0.0374  0.1970  1109.9976  0.113453 -454.004240 -453.996286 -453.995342 -454.037232  29.020 -1551.115652 -1559.455874 -1567.752798 -1448.433217
124253  gdb_124254            Cc1cc([nH]n1)C(=O)C       4.31560    1.021210    0.834380   2.0408   79.26 -0.2537 -0.0521  0.2016  1358.9944  0.135706 -418.062312 -418.053292 -418.052348 -418.096738  31.982 -1723.889587 -1733.338618 -1742.821534 -1608.992062
124254  gdb_124255               Cc1cc(on1)C(=O)C       4.40453    1.035440    0.847130   1.1613   75.11 -0.2637 -0.0694  0.1943  1330.5599  0.122579 -437.914067 -437.905277 -437.904333 -437.948182  30.940 -1643.135454 -1651.840259 -1660.730179 -1534.780337
124255  gdb_124256            CC(=O)c1cc(n[nH]1)N       4.37805    1.031420    0.840000   2.2844   76.13 -0.2140 -0.0498  0.1642  1315.9936  0.125030 -434.111018 -434.102306 -434.101361 -434.144587  31.862 -1605.848869 -1614.601992 -1623.491285 -1496.790943
124256  gdb_124257               CC(=O)c1cc(no1)N       4.44874    1.048280    0.853610   2.0895   71.82 -0.2431 -0.0660  0.1771  1286.8257  0.111987 -453.963661 -453.955188 -453.954243 -453.997173  30.675 -1525.651964 -1533.666509 -1541.962805 -1423.295834
124257  gdb_124258            CC(=O)c1cc(n[nH]1)O       4.42491    1.031130    0.840650   3.3500   71.37 -0.2358 -0.0557  0.1801  1289.4803  0.112748 -453.990109 -453.981745 -453.980801 -454.023400  30.502 -1542.248322 -1550.331266 -1558.628190 -1439.753512
124258  gdb_124259               CC(=O)c1cc(no1)O       4.49861    1.047540    0.854150   1.3169   67.34 -0.2671 -0.0730  0.1941  1261.0641  0.099742 -473.841200 -473.833084 -473.832139 -473.874473  29.173 -1461.077523 -1468.427536 -1476.130836 -1365.308982
124259  gdb_124260                 CC(=O)c1cncnn1       3.87288    1.295250    0.976410   0.2725   70.49 -0.2509 -0.0938  0.1571  1127.2928  0.101122 -432.893896 -432.886198 -432.885254 -432.926800  27.301 -1469.945480 -1477.557792 -1485.261720 -1373.841222
124260  gdb_124261                 CC(=O)c1cnncn1       3.94695    1.268920    0.965880   2.7668   70.32 -0.2471 -0.1060  0.1411  1135.2706  0.101096 -432.892788 -432.885090 -432.884146 -432.925733  27.281 -1469.250200 -1476.862512 -1484.566440 -1373.171670
124261  gdb_124262                 CC(=O)c1cnnnn1       3.97296    1.279350    0.973470   2.8512   66.35 -0.2675 -0.1213  0.1461  1112.6138  0.087265 -448.885323 -448.877454 -448.876510 -448.918544  27.324 -1315.961674 -1322.577501 -1329.688433 -1226.433710
124262  gdb_124263            Cc1c(c[nH]n1)C(=O)C       2.65641    1.491620    0.966610   4.3094   76.82 -0.2409 -0.0318  0.2091  1183.1331  0.136096 -418.064826 -418.055995 -418.055050 -418.098717  31.817 -1725.467145 -1735.034775 -1744.517063 -1610.233902
124263  gdb_124264              CC(=O)c1c[nH]nc1N       2.77211    1.506030    0.982800   3.6445   74.68 -0.2068 -0.0300  0.1768  1144.2552  0.125569 -434.120391 -434.111940 -434.110995 -434.153539  31.520 -1611.730511 -1620.647414 -1629.536707 -1502.408403
124264  gdb_124265              CC(=O)c1c[nH]nc1O       2.84204    1.523140    0.997820   5.4362   70.16 -0.2335 -0.0458  0.1877  1113.8710  0.113640 -454.000254 -453.992292 -453.991348 -454.033158  29.295 -1548.614401 -1556.949603 -1565.246527 -1445.876745
124265  gdb_124266               Cc1c(con1)C(=O)C       2.65473    1.486390    0.964210   2.6100   72.34 -0.2587 -0.0530  0.2057  1170.6253  0.122840 -437.913936 -437.905239 -437.904295 -437.947838  30.876 -1643.053250 -1651.816414 -1660.706334 -1534.564474
124266  gdb_124267                 CC(=O)c1conc1N       2.77341    1.500700    0.980700   2.3260   69.76 -0.2342 -0.0534  0.1808  1131.3733  0.112324 -453.969570 -453.961238 -453.960294 -454.002764  30.555 -1529.359915 -1537.462938 -1545.759862 -1426.804236
124267  gdb_124268                 CC(=O)c1conc1O       2.84216    1.516810    0.995120   4.9289   65.63 -0.2654 -0.0700  0.1954  1101.7371  0.100369 -473.846679 -473.838853 -473.837909 -473.879604  28.308 -1464.515645 -1472.047635 -1479.751563 -1368.528731
124268  gdb_124269               Cc1nc(on1)C(=O)C       4.35947    1.083840    0.877440   1.5176   70.02 -0.2751 -0.0840  0.1910  1279.1662  0.110834 -453.972723 -453.964084 -453.963140 -454.006853  29.909 -1531.338451 -1539.248829 -1547.545753 -1429.370121
124269  gdb_124270            CC(=O)c1[nH]nc(n1)N       4.17146    1.109250    0.881670   1.8338   71.46 -0.2252 -0.0624  0.1628  1247.8271  0.113863 -450.182125 -450.173712 -450.172768 -450.215586  30.339 -1501.864980 -1509.916548 -1518.213472 -1399.116657
124270  gdb_124271               CC(=O)c1nc(no1)N       4.19378    1.120570    0.889700   4.2886   66.69 -0.2525 -0.0804  0.1721  1227.2652  0.100384 -470.026698 -470.018368 -470.017424 -470.060255  29.633 -1416.604078 -1423.819176 -1431.523104 -1320.653559
124271  gdb_124272               CC(=O)c1nc(no1)O       4.21837    1.120170    0.889970   4.4482   62.30 -0.2810 -0.0907  0.1904  1203.3066  0.088055 -489.900532 -489.892513 -489.891569 -489.933918  28.137 -1349.704716 -1356.226417 -1363.337349 -1260.384457
124272  gdb_124273                 CC(=O)c1nccnn1       3.86689    1.317460    0.988590   2.5891   70.76 -0.2504 -0.0891  0.1613  1120.4782  0.100815 -432.888220 -432.880497 -432.879553 -432.921393  27.377 -1466.383739 -1473.980363 -1481.684291 -1370.448281
124273  gdb_124274                 CC(=O)c1ncnnn1       3.98882    1.307710    0.990790   0.2880   65.93 -0.2663 -0.1172  0.1491  1100.0304  0.088043 -448.910634 -448.902838 -448.901894 -448.944071  26.926 -1331.844554 -1338.506190 -1345.617122 -1242.452132
124274  gdb_124275        CC(=O)c1[nH]c(=O)[nH]n1       4.35011    1.098690    0.881910   2.7382   67.39 -0.2413 -0.0707  0.1705  1225.0148  0.101332 -470.074360 -470.066114 -470.065170 -470.108241  29.099 -1446.512411 -1453.780221 -1461.484149 -1350.765206
124275  gdb_124276            Cc1cc(n[nH]1)C(=O)C       4.32463    1.025800    0.837720   4.6487   78.18 -0.2385 -0.0330  0.2056  1356.4127  0.135877 -418.065416 -418.056361 -418.055417 -418.100111  31.868 -1725.837375 -1735.264443 -1744.747359 -1611.108650
124276  gdb_124277            CC(=O)c1cc([nH]n1)N       4.38134    1.034760    0.842710   4.9599   74.63 -0.2210 -0.0305  0.1904  1314.6419  0.124990 -434.110849 -434.102011 -434.101066 -434.144848  31.779 -1605.742820 -1614.416877 -1623.306170 -1496.954722
124277  gdb_124278              Cc1c[nH]nc1C(=O)C       2.57147    1.556780    0.981340   4.0487   76.93 -0.2389 -0.0342  0.2047  1172.2617  0.136095 -418.063226 -418.054336 -418.053392 -418.097335  31.808 -1724.463130 -1733.993737 -1743.476653 -1609.366685
124278  gdb_124279            CC(=O)c1c(c[nH]n1)N       2.66678    1.573180    0.996720   3.8182   75.25 -0.2025 -0.0336  0.1689  1133.8727  0.125541 -434.112926 -434.104454 -434.103510 -434.146264  31.436 -1607.046156 -1615.949882 -1624.839802 -1497.843275
124279  gdb_124280            CC(=O)c1c(c[nH]n1)O       2.73043    1.586830    1.009810   3.4043   70.81 -0.2240 -0.0474  0.1766  1104.6360  0.113496 -453.994147 -453.986109 -453.985165 -454.027329  29.448 -1544.782203 -1553.069715 -1561.366639 -1442.218995
124280  gdb_124281            Cc1c(n[nH]n1)C(=O)C       2.66961    1.540030    0.988460   2.4555   72.59 -0.2524 -0.0491  0.2033  1149.3645  0.124403 -434.106907 -434.098155 -434.097211 -434.141061  30.651 -1603.269180 -1611.997202 -1620.887122 -1494.578346
124281  gdb_124282            CC(=O)c1c(n[nH]n1)N       2.78162    1.557940    1.005670   1.9326   70.92 -0.2231 -0.0470  0.1761  1109.7474  0.113917 -450.161661 -450.153334 -450.152390 -450.194917  30.357 -1489.023636 -1497.129170 -1505.426094 -1386.146673
124282  gdb_124283            CC(=O)c1c(n[nH]n1)O       2.84180    1.576260    1.020250   3.1201   66.32 -0.2516 -0.0631  0.1885  1080.1670  0.102027 -470.039374 -470.031561 -470.030617 -470.072277  28.134 -1424.558382 -1432.097902 -1439.801830 -1328.197472
124283  gdb_124284             CC(=O)C1=NOC(=N)O1       4.38369    1.131520    0.904380   3.0289   63.78 -0.2702 -0.0927  0.1775  1198.2730  0.087220 -489.882694 -489.874618 -489.873674 -489.916454  28.110 -1338.511210 -1344.997143 -1352.108075 -1249.425640
124284  gdb_124285           CC(=O)c1[nH]c(=O)on1       4.41688    1.101200    0.886240   3.5028   62.12 -0.2738 -0.0905  0.1832  1206.6102  0.088212 -489.926043 -489.918010 -489.917066 -489.959654  28.061 -1365.713098 -1372.226014 -1379.336946 -1276.534029
124285  gdb_124286              CC(=O)c1noc(=O)o1       4.42993    1.127650    0.903850   3.5819   58.40 -0.2968 -0.1005  0.1963  1176.9906  0.075370 -509.789122 -509.781262 -509.780318 -509.822732  26.883 -1292.064876 -1297.797799 -1304.315735 -1209.622744
124286  gdb_124287               Cc1cc(no1)C(=O)C       4.43757    1.026940    0.842630   2.2878   73.83 -0.2584 -0.0576  0.2008  1335.8096  0.122549 -437.915217 -437.906344 -437.905400 -437.949662  30.962 -1643.857089 -1652.509811 -1661.399731 -1535.709051
124287  gdb_124288               Cc1nc(no1)C(=O)C       4.16763    1.094310    0.876100   4.6084   68.79 -0.2615 -0.0678  0.1938  1274.0585  0.110783 -453.974525 -453.965789 -453.964845 -454.009148  29.913 -1532.469222 -1540.318732 -1548.615656 -1430.810254
124288  gdb_124289               CC(=O)c1cc(on1)N       4.50008    1.038970    0.849070   3.4287   70.65 -0.2287 -0.0511  0.1776  1291.5367  0.111766 -453.965134 -453.956544 -453.955600 -453.998877  30.940 -1526.576285 -1534.517411 -1542.814335 -1424.365109
124289  gdb_124290               CC(=O)c1nc(on1)N       4.23087    1.110450    0.884740   5.7368   65.43 -0.2563 -0.0596  0.1967  1229.5937  0.100239 -470.029350 -470.020994 -470.020050 -470.062948  29.843 -1418.268231 -1425.467015 -1433.170943 -1322.343441
124290  gdb_124291                 Cc1conc1C(=O)C       2.58036    1.547470    0.978930   1.5592   72.23 -0.2600 -0.0602  0.1998  1159.9621  0.122866 -437.910063 -437.901328 -437.900384 -437.944161  30.836 -1640.622908 -1649.362226 -1658.252146 -1532.257124
124291  gdb_124292               CC(=O)c1c(con1)N       2.67544    1.564720    0.994780   1.8334   70.47 -0.2202 -0.0613  0.1589  1121.2471  0.112241 -453.958278 -453.949941 -453.948996 -453.991593  30.502 -1522.274083 -1530.373969 -1538.670266 -1419.794333
124292  gdb_124293               Cc1c(non1)C(=O)C       2.66836    1.530320    0.984290   1.3669   68.35 -0.2752 -0.0797  0.1955  1139.5196  0.110560 -453.937372 -453.928735 -453.927790 -453.971443  30.055 -1509.155380 -1517.067013 -1525.363310 -1407.150027
124293  gdb_124294               CC(=O)c1c(non1)N       2.78053    1.548300    1.001670   2.0425   66.24 -0.2503 -0.0793  0.1709  1099.7740  0.100043 -469.991717 -469.983471 -469.982527 -470.024948  29.767 -1394.653185 -1401.920994 -1409.624922 -1298.498099
124294  gdb_124295               CC(=O)c1c(non1)O       2.79954    1.519040    0.990720   0.1632   61.83 -0.2717 -0.0809  0.1908  1096.0810  0.087615 -489.858761 -489.850749 -489.849804 -489.892166  28.289 -1323.493037 -1330.019131 -1337.129435 -1234.184701
124295  gdb_124296              CC(=O)Cc1ccn[nH]1       4.71080    0.976290    0.830470   4.7200   74.93 -0.2308 -0.0312  0.1996  1356.8094  0.136587 -418.055054 -418.046578 -418.045634 -418.089240  30.562 -1719.335127 -1729.125522 -1738.608438 -1604.286999
124296  gdb_124297                 CC(=O)Cc1ccno1       3.70257    1.056720    0.931080   1.1145   72.10 -0.2463 -0.0356  0.2107  1249.5870  0.123184 -437.903455 -437.894942 -437.893997 -437.938476  29.829 -1636.476329 -1645.354953 -1654.244246 -1528.689735
124297  gdb_124298              CC(=O)Cc1cnn[nH]1       4.88060    0.970620    0.829310   6.4800   70.93 -0.2488 -0.0408  0.2080  1335.6674  0.124463 -434.091494 -434.083168 -434.082224 -434.125564  29.549 -1593.597384 -1602.592725 -1611.482645 -1484.853839
124298  gdb_124299                 CC(=O)Cc1cnno1       5.04333    0.941890    0.802630   5.1999   67.66 -0.2695 -0.0371  0.2324  1349.7513  0.110302 -453.945733 -453.937173 -453.936229 -453.980905  29.507 -1514.401983 -1522.361934 -1530.658858 -1413.087517
124299  gdb_124300              CC(=O)Cc1c[nH]nc1       3.67085    1.005810    0.917100   0.5151   74.25 -0.2319 -0.0124  0.2195  1291.7174  0.136570 -418.049446 -418.040753 -418.039809 -418.084982  30.731 -1715.816056 -1725.470282 -1734.953198 -1601.615066
124300  gdb_124301              CC(=O)Cc1c[nH]nn1       4.83508    0.949120    0.814330   2.3799   70.68 -0.2491 -0.0194  0.2297  1357.5235  0.124144 -434.090464 -434.081998 -434.081054 -434.125006  29.883 -1592.951049 -1601.858540 -1610.748460 -1484.503689
124301  gdb_124302                 CC(=O)Cc1cnoc1       4.69425    0.930660    0.816020   5.2414   70.68 -0.2502 -0.0238  0.2265  1367.1206  0.123098 -437.899732 -437.891253 -437.890309 -437.934339  29.878 -1634.140113 -1643.040073 -1651.929993 -1526.093730
124302  gdb_124303                 CC(=O)Cc1conn1       4.93944    0.944640    0.805440   4.1312   66.93 -0.2670 -0.0361  0.2308  1347.8023  0.110512 -453.945319 -453.936871 -453.935927 -453.980153  29.352 -1514.142194 -1522.172427 -1530.469351 -1412.615630
124303  gdb_124304              CC(=O)Cc1[nH]ncn1       4.90487    0.992850    0.840780   4.1265   70.22 -0.2543 -0.0381  0.2162  1322.0279  0.125162 -434.120580 -434.112283 -434.111339 -434.154720  29.309 -1611.849110 -1620.862650 -1629.752570 -1503.149491
124304  gdb_124305                 CC(=O)Cc1ncno1       4.77384    0.962270    0.932970   3.9074   67.17 -0.2655 -0.0298  0.2357  1273.7604  0.111416 -453.968063 -453.959617 -453.958673 -454.003109  28.806 -1528.414259 -1536.445746 -1544.742670 -1427.020727
124305  gdb_124306              CC(=O)Cc1cc[nH]n1       3.92133    0.981600    0.926550   4.2440   74.32 -0.2310 -0.0084  0.2226  1286.8763  0.136312 -418.052693 -418.044009 -418.043065 -418.087849  30.936 -1717.853578 -1727.513452 -1736.996368 -1603.414134
124306  gdb_124307              CC(=O)Cc1nc[nH]n1       4.66757    0.938820    0.930020   2.2637   70.43 -0.2416 -0.0079  0.2336  1303.1255  0.124611 -434.115183 -434.106626 -434.105682 -434.150091  29.788 -1608.462444 -1617.312831 -1626.202751 -1500.244752
124307  gdb_124308              CC(=O)Cc1cn[nH]n1       4.73991    0.955690    0.830650   2.7522   70.50 -0.2513 -0.0179  0.2334  1345.5704  0.124753 -434.094495 -434.086018 -434.085073 -434.129145  29.712 -1595.480538 -1604.381126 -1613.270418 -1487.100949
124308  gdb_124309                 CC(=O)Cc1ccon1       3.65738    1.039060    0.933940   0.4676   70.66 -0.2500 -0.0317  0.2183  1256.6217  0.123257 -437.902810 -437.894320 -437.893376 -437.938068  29.796 -1636.071585 -1644.964643 -1653.854563 -1528.433711
124309  gdb_124310                 CC(=O)Cc1ncon1       4.75536    0.946050    0.919410   2.6285   66.55 -0.2568 -0.0270  0.2298  1285.9168  0.111458 -453.966891 -453.958516 -453.957572 -454.001528  28.813 -1527.678818 -1535.754859 -1544.051783 -1426.028635
124310  gdb_124311                 CC(=O)Cc1cnon1       4.73379    0.958290    0.834490   4.6959   67.05 -0.2693 -0.0413  0.2280  1324.8979  0.110954 -453.927891 -453.919558 -453.918614 -453.962344  29.010 -1503.205967 -1511.308363 -1519.605287 -1401.440323
124311  gdb_124312                 CC(=O)Cc1nnon1       4.80778    0.946650    0.917910   4.7063   63.58 -0.2701 -0.0702  0.1999  1268.8741  0.098272 -469.970176 -469.961746 -469.960802 -470.005299  28.511 -1381.136014 -1388.288361 -1395.992289 -1286.168174
124312  gdb_124313                 CC(=O)Cn1cccn1       4.56474    1.000940    0.893880   2.8405   75.53 -0.2349 -0.0253  0.2096  1311.1889  0.135958 -418.044783 -418.036182 -418.035238 -418.079792  30.435 -1712.889982 -1722.601939 -1732.084855 -1598.358294
124313  gdb_124314                 CC(=O)Cn1ccnn1       4.71520    1.000080    0.886330   4.8197   71.46 -0.2516 -0.0362  0.2154  1292.2929  0.123929 -434.081619 -434.073204 -434.072259 -434.116115  29.474 -1587.400732 -1596.340225 -1605.229518 -1478.924506
124314  gdb_124315                 CC(=O)Cn1cncn1       4.71846    1.006940    0.892530   4.7055   70.65 -0.2609 -0.0353  0.2256  1286.0759  0.124664 -434.106351 -434.097922 -434.096978 -434.141276  29.152 -1602.920285 -1611.850993 -1620.740913 -1494.713260
124315  gdb_124316                 CC(=O)Cn1cnnc1       4.75227    0.980010    0.884990   7.7205   70.27 -0.2480 -0.0416  0.2064  1297.7754  0.124010 -434.093416 -434.084894 -434.083950 -434.128371  29.538 -1594.803456 -1603.675806 -1612.565726 -1486.615257
124316  gdb_124317                 CC(=O)Cn1cnnn1       4.83144    1.005700    0.886530   6.9256   67.01 -0.2794 -0.0476  0.2318  1268.7799  0.111915 -450.122563 -450.114248 -450.113304 -450.157069  28.516 -1464.489289 -1472.602353 -1480.899277 -1362.396713
124317  gdb_124318                 CC(=O)Cn1nccn1       4.60366    0.996750    0.994930   2.5730   71.62 -0.2504 -0.0234  0.2270  1246.5976  0.124393 -434.087634 -434.079143 -434.078198 -434.122763  29.226 -1591.175199 -1600.067001 -1608.956294 -1483.096186
124318  gdb_124319                 CC(=O)Cn1ncnn1       4.76213    1.001580    0.984220   4.5654   67.47 -0.2693 -0.0347  0.2346  1227.3518  0.112304 -450.126254 -450.117916 -450.116972 -450.161037  28.293 -1466.805425 -1474.904056 -1483.200980 -1364.886668
124319  gdb_124320                 CC(=O)Cn1nnnn1       4.86037    0.997540    0.988240   6.7222   63.76 -0.2842 -0.0473  0.2369  1208.1816  0.099345 -466.146793 -466.138448 -466.137503 -466.182107  27.715 -1331.089661 -1338.294719 -1345.998020 -1235.881486
124320  gdb_124321               Cc1cnn(c1)C(=O)C       4.21394    1.091590    0.876360   1.9355   78.80 -0.2498 -0.0387  0.2111  1307.6949  0.135783 -418.069975 -418.061172 -418.060227 -418.104064  31.281 -1728.698189 -1738.283389 -1747.765677 -1613.589193
124321  gdb_124322               Cc1cn(nn1)C(=O)C       4.40953    1.092790    0.885310   0.9964   74.19 -0.2635 -0.0590  0.2045  1281.2993  0.123329 -434.105221 -434.096443 -434.095499 -434.139586  30.554 -1602.211200 -1610.922907 -1619.812827 -1493.652770
124322  gdb_124323               CC(=O)n1cc(cn1)N       4.29770    1.099030    0.880840   2.8407   76.51 -0.2122 -0.0345  0.1777  1267.1157  0.125010 -434.114408 -434.105869 -434.104925 -434.147849  31.156 -1607.976125 -1616.837807 -1625.727727 -1498.837877
124323  gdb_124324               CC(=O)n1cc(nn1)N       4.51018    1.102340    0.891530   1.6833   71.85 -0.2234 -0.0559  0.1674  1239.2354  0.112764 -450.152932 -450.144530 -450.143586 -450.186311  30.319 -1483.546110 -1491.604581 -1499.901505 -1380.746331
124324  gdb_124325               CC(=O)n1cc(nn1)O       4.55119    1.102700    0.892500   0.4634   66.86 -0.2451 -0.0635  0.1815  1213.1154  0.100476 -470.030945 -470.022899 -470.021955 -470.064042  28.914 -1419.269108 -1426.662419 -1434.366347 -1323.029935
124325  gdb_124326               Cc1ccn(n1)C(=O)C       3.82348    1.161270    0.900620   2.0803   78.82 -0.2573 -0.0377  0.2196  1270.9315  0.135690 -418.073263 -418.064528 -418.063584 -418.107126  31.348 -1730.761438 -1740.389309 -1749.872225 -1615.510625
124326  gdb_124327               CC(=O)n1ccc(n1)N       3.91091    1.169940    0.906420   3.1842   76.53 -0.2195 -0.0305  0.1889  1231.2473  0.125175 -434.123866 -434.115474 -434.114530 -434.157023  31.068 -1613.911105 -1622.865031 -1631.754951 -1504.594645
124327  gdb_124328               CC(=O)n1ccc(n1)O       3.93499    1.170520    0.907180   1.7424   71.32 -0.2412 -0.0380  0.2031  1205.9176  0.112945 -454.002786 -453.994736 -453.993792 -454.035724  29.604 -1550.203254 -1558.483235 -1566.780159 -1447.486933
124328  gdb_124329               Cc1ncn(n1)C(=O)C       4.03382    1.154330    0.907530   1.8507   73.57 -0.2716 -0.0524  0.2192  1247.7165  0.124149 -434.134052 -434.125461 -434.124517 -434.167863  30.208 -1620.302912 -1629.131963 -1638.021883 -1511.396842
124329  gdb_124330               CC(=O)n1cnc(n1)N       4.14030    1.164540    0.914610   2.6117   71.26 -0.2300 -0.0451  0.1849  1206.6880  0.113726 -450.187313 -450.179086 -450.178142 -450.220393  29.934 -1505.120497 -1513.288782 -1521.585706 -1402.133092
124330  gdb_124331               CC(=O)n1cnc(n1)O       4.19765    1.162250    0.915320   0.5344   66.10 -0.2548 -0.0544  0.2004  1183.4209  0.101466 -470.063464 -470.055571 -470.054627 -470.096346  28.394 -1439.675073 -1447.164393 -1454.868321 -1343.300986
124331  gdb_124332               CC(=O)N1C=NNC1=N       2.84350    1.593100    1.027690   3.5741   70.29 -0.2155 -0.0314  0.1841  1089.1191  0.112592 -450.154908 -450.146367 -450.145422 -450.188990  30.248 -1484.786068 -1492.757315 -1501.053611 -1382.427427
124332  gdb_124333             CC(=O)n1cn[nH]c1=O       2.87805    1.593380    1.032210   4.4042   64.66 -0.2435 -0.0416  0.2019  1069.5056  0.101179 -470.065715 -470.057673 -470.056729 -470.098929  28.715 -1441.087596 -1448.483417 -1456.187345 -1344.921842
124333  gdb_124334               CC(=O)N1C=NOC1=N       2.89800    1.578700    1.028560   4.0795   66.33 -0.2477 -0.0457  0.2020  1074.2692  0.100158 -470.013611 -470.005668 -470.004724 -470.046720  28.606 -1408.391867 -1415.849812 -1423.553740 -1312.160225
124334  gdb_124335                CC(=O)n1cnoc1=O       2.93262    1.584360    1.035310   5.8493   60.88 -0.2787 -0.0565  0.2222  1053.5583  0.088199 -489.919645 -489.911877 -489.910932 -489.952682  27.459 -1361.698295 -1368.377501 -1375.487805 -1272.159036
124335  gdb_124336               Cc1cnn(n1)C(=O)C       4.16843    1.141810    0.906330   3.2471   75.24 -0.2722 -0.0534  0.2188  1259.3433  0.123796 -434.107629 -434.098975 -434.098031 -434.141680  30.302 -1603.722241 -1612.511760 -1621.401680 -1494.966774
124336  gdb_124337               CC(=O)n1ncc(n1)N       4.24848    1.153600    0.913210   3.8397   73.10 -0.2332 -0.0474  0.1857  1217.5987  0.113264 -450.157307 -450.149017 -450.148073 -450.190523  30.048 -1486.291462 -1494.420214 -1502.717138 -1383.389399
124337  gdb_124338               CC(=O)n1ncc(n1)O       4.27151    1.154890    0.914200   2.0672   67.98 -0.2566 -0.0554  0.2011  1191.6012  0.101021 -470.035129 -470.027194 -470.026249 -470.068106  28.574 -1421.894606 -1429.357570 -1437.060871 -1325.580132
124338  gdb_124339                 Cc1ccnn1C(=O)C       2.60661    1.690840    1.038600   1.4209   77.45 -0.2483 -0.0371  0.2112  1120.2671  0.136100 -418.070820 -418.062314 -418.061370 -418.104146  31.079 -1729.228434 -1739.000004 -1748.482920 -1613.640649
124339  gdb_124340               CC(=O)n1c(ccn1)N       2.71033    1.704700    1.054320   1.6661   74.54 -0.2082 -0.0295  0.1787  1083.8972  0.125262 -434.123979 -434.115752 -434.114808 -434.156773  30.906 -1613.982013 -1623.039478 -1631.929398 -1504.437767
124340  gdb_124341                 Cc1ncnn1C(=O)C       2.69959    1.677530    1.047880   1.0129   72.27 -0.2725 -0.0509  0.2216  1095.5785  0.124463 -434.133598 -434.125187 -434.124243 -434.166980  30.003 -1620.018022 -1628.960026 -1637.849946 -1510.842752
124341  gdb_124342               CC(=O)n1c(ncn1)N       2.82100    1.693390    1.065450   0.9178   69.36 -0.2315 -0.0386  0.1930  1057.9062  0.113716 -450.193209 -450.185002 -450.184058 -450.226139  29.876 -1508.820290 -1517.001125 -1525.298049 -1405.738759
124342  gdb_124343               CC(=O)n1c(ncn1)O       2.87083    1.714610    1.080580   2.9264   64.92 -0.2606 -0.0585  0.2020  1030.2017  0.101884 -470.069101 -470.061527 -470.060582 -470.101604  27.378 -1443.212342 -1450.901837 -1458.605137 -1346.600429
124343  gdb_124344               CC(=O)N1N=CNC1=N       2.82805    1.638250    1.043980   5.9753   71.04 -0.2180 -0.0187  0.1993  1078.1746  0.112819 -450.160646 -450.152371 -450.151427 -450.193852  30.051 -1488.386715 -1496.524879 -1504.821803 -1385.478376
124344  gdb_124345           CC(=O)n1c(=O)[nH]cn1       2.86287    1.638110    1.048630   5.5568   65.40 -0.2453 -0.0296  0.2157  1058.2726  0.101226 -470.072037 -470.064071 -470.063127 -470.105050  28.570 -1445.054708 -1452.498220 -1460.202148 -1348.762825
124345  gdb_124346               CC(=O)N1N=COC1=N       2.90325    1.621880    1.047270   4.4110   66.74 -0.2424 -0.0308  0.2116  1060.8788  0.100448 -470.035530 -470.027598 -470.026653 -470.068559  28.469 -1422.146237 -1429.611084 -1437.314385 -1325.864394
124346  gdb_124347              CC(=O)n1c(=O)ocn1       2.93404    1.628450    1.054010   4.8369   61.25 -0.2708 -0.0425  0.2284  1039.9994  0.088594 -489.942827 -489.935095 -489.934151 -489.975731  27.271 -1376.245209 -1382.947005 -1390.057937 -1286.622491
124347  gdb_124348               Cc1nnn(n1)C(=O)C       4.36929    1.139470    0.913970   0.8813   70.41 -0.2869 -0.0742  0.2127  1235.3711  0.111450 -450.145628 -450.137012 -450.136068 -450.179879  29.521 -1478.962784 -1486.886968 -1495.183892 -1376.710193
124348  gdb_124349               CC(=O)n1nc(nn1)N       4.46616    1.153170    0.922320   1.7187   68.16 -0.2480 -0.0686  0.1794  1192.2482  0.101021 -466.197650 -466.189449 -466.188505 -466.230876  29.285 -1363.002886 -1370.298306 -1378.002234 -1266.484472
124349  gdb_124350               CC(=O)n1nc(nn1)O       4.52577    1.150500    0.922510   2.4501   63.09 -0.2780 -0.0786  0.1994  1169.1102  0.088768 -486.071537 -486.063680 -486.062736 -486.104572  27.703 -1296.136782 -1302.759512 -1309.870444 -1206.236078
124350  gdb_124351                 Cc1cnnn1C(=O)C       2.62385    1.688590    1.040490   1.6672   72.83 -0.2640 -0.0577  0.2062  1102.1504  0.123758 -434.104119 -434.095631 -434.094687 -434.137626  30.311 -1601.519685 -1610.413370 -1619.303290 -1492.422852
124351  gdb_124352               CC(=O)n1c(cnn1)N       2.72801    1.702940    1.056300   2.7038   70.29 -0.2236 -0.0500  0.1736  1065.5955  0.112821 -450.156160 -450.147944 -450.147000 -450.189106  30.237 -1485.571709 -1493.746896 -1502.043820 -1382.500218
124352  gdb_124353               CC(=O)N1N=NNC1=N       2.84292    1.640960    1.047120   3.1982   67.40 -0.2402 -0.0517  0.1885  1060.0597  0.100275 -466.176615 -466.168358 -466.167414 -466.209960  29.317 -1349.803234 -1357.063514 -1364.767442 -1253.359494
124353  gdb_124354           CC(=O)n1c(=O)[nH]nn1       2.87932    1.638730    1.051100   2.9428   61.79 -0.2732 -0.0615  0.2117  1040.9095  0.088652 -486.085684 -486.077755 -486.076811 -486.118810  27.837 -1305.014152 -1311.591701 -1318.702633 -1215.170551
124354  gdb_124355               CC(=O)N1N=NOC1=N       2.89834    1.624650    1.047800   2.0898   63.44 -0.2701 -0.0716  0.1985  1045.8759  0.087415 -486.037689 -486.029755 -486.028811 -486.070828  28.021 -1274.896858 -1281.471269 -1288.582201 -1185.061414
124355  gdb_124356              CC(=O)n1c(=O)onn1       2.93267    1.628380    1.053820   3.7800   58.01 -0.2982 -0.0812  0.2170  1025.7674  0.075479 -505.941913 -505.934165 -505.933221 -505.974964  26.851 -1227.067494 -1232.870070 -1239.388006 -1143.914394
124356  gdb_124357              CC(=O)Nc1ccn[nH]1       5.03266    0.973310    0.819860   4.6832   74.54 -0.2161 -0.0029  0.2132  1343.6309  0.125327 -434.118701 -434.110006 -434.109062 -434.153581  30.720 -1610.670021 -1619.433812 -1628.323732 -1502.434759
124357  gdb_124358                 CC(=O)Nc1ccno1       5.06506    1.010510    0.846900   6.1896   72.12 -0.2323 -0.0201  0.2122  1300.9901  0.112104 -453.968520 -453.960064 -453.959120 -454.003759  29.467 -1528.701030 -1536.726243 -1545.023167 -1427.428608
124358  gdb_124359                 CC(=O)Nc1cnno1       5.23520    0.996070    0.841250   6.6641   68.72 -0.2481 -0.0404  0.2077  1286.0502  0.099398 -470.010477 -470.002029 -470.001085 -470.045045  29.221 -1406.425254 -1413.566306 -1421.270234 -1311.109147
124359  gdb_124360              CC(=O)Nc1c[nH]nc1       5.04454    0.966370    0.815120   5.4979   74.39 -0.2134  0.0116  0.2250  1349.2629  0.125709 -434.118199 -434.109624 -434.108680 -434.153479  30.455 -1610.355011 -1619.194103 -1628.084023 -1502.370753
124360  gdb_124361              CC(=O)Nc1c[nH]nn1       5.15024    0.992530    0.836560   1.1846   70.00 -0.2290 -0.0036  0.2255  1303.7270  0.113825 -450.163897 -450.155641 -450.154697 -450.198309  29.134 -1490.426746 -1498.576833 -1506.873757 -1388.275184
124361  gdb_124362                 CC(=O)Nc1cnoc1       5.12376    0.967790    0.818200   4.8810   69.69 -0.2335 -0.0157  0.2178  1327.2718  0.112582 -453.969414 -453.961096 -453.960152 -454.004074  29.271 -1529.262023 -1537.373832 -1545.670756 -1427.626273
124362  gdb_124363                 CC(=O)Nc1conn1       5.16772    0.993410    0.837660   3.7378   66.09 -0.2462 -0.0420  0.2042  1285.6717  0.100184 -470.016013 -470.007831 -470.006887 -470.050273  28.534 -1409.899144 -1417.207114 -1424.911042 -1314.389764
124363  gdb_124364                 CC(=O)Nc1ncno1       5.17554    1.033750    0.866310   4.6303   66.74 -0.2617 -0.0332  0.2286  1260.0592  0.101054 -470.038394 -470.030273 -470.029329 -470.072487  28.001 -1423.943423 -1431.289671 -1438.993599 -1328.329249
124364  gdb_124365              CC(=O)Nc1cc[nH]n1       4.98941    0.988040    0.829060   2.5898   74.12 -0.2180  0.0102  0.2281  1333.3526  0.125838 -434.127186 -434.118713 -434.117769 -434.161680  30.318 -1615.994435 -1624.897532 -1633.787452 -1507.516954
124365  gdb_124366              CC(=O)Nc1nc[nH]n1       5.08019    1.003920    0.842680   3.1383   69.64 -0.2320  0.0011  0.2330  1303.3911  0.114123 -450.184405 -450.176063 -450.175119 -450.218946  29.097 -1503.295701 -1511.391822 -1519.688746 -1401.225087
124366  gdb_124367              CC(=O)Nc1cn[nH]n1       5.11829    0.994780    0.837300   3.4291   69.64 -0.2343 -0.0087  0.2256  1303.1014  0.114278 -450.167438 -450.159121 -450.158176 -450.202078  29.082 -1492.648756 -1500.760565 -1509.056861 -1390.640265
124367  gdb_124368              CC(=O)Nc1n[nH]nn1       5.19862    1.003350    0.845480   5.1263   66.13 -0.2534 -0.0295  0.2238  1281.0172  0.101746 -466.198756 -466.190516 -466.189571 -466.233740  28.164 -1363.696911 -1370.967858 -1378.671158 -1268.281658
124368  gdb_124369                 CC(=O)Nc1ccon1       5.04124    0.986180    0.829090   1.4723   69.74 -0.2479 -0.0168  0.2311  1314.4316  0.112726 -453.977073 -453.968833 -453.967889 -454.011397  29.106 -1534.068115 -1542.228869 -1550.525793 -1432.221522
124369  gdb_124370                 CC(=O)Nc1ncon1       5.16597    1.002690    0.844140   4.3149   65.61 -0.2610 -0.0298  0.2311  1284.6604  0.100949 -470.035767 -470.027643 -470.026698 -470.069833  28.093 -1422.294957 -1429.639322 -1437.342622 -1326.663840
124370  gdb_124371                 CC(=O)Nc1cnon1       5.10794    0.993850    0.836320   4.5008   65.87 -0.2659 -0.0461  0.2198  1287.1407  0.100528 -469.999861 -469.991736 -469.990792 -470.034111  28.249 -1399.763619 -1407.107356 -1414.811284 -1304.247964
124371  gdb_124372                 CC(=O)Nc1nnon1       5.25080    0.998470    0.843360   4.8063   62.46 -0.2799 -0.0724  0.2074  1267.0468  0.087886 -486.037003 -486.028907 -486.027963 -486.071154  27.660 -1274.466386 -1280.939142 -1288.050074 -1185.265982
124372  gdb_124373              CC(=O)Oc1ccn[nH]1       5.06390    1.057810    0.879790   3.6702   69.77 -0.2325 -0.0211  0.2114  1257.4272  0.113148 -453.997263 -453.989161 -453.988217 -454.031012  28.826 -1546.737521 -1554.984872 -1563.281796 -1444.530111
124373  gdb_124374                 CC(=O)Oc1ccno1       4.94808    1.011890    0.979610   3.7672   64.73 -0.2597 -0.0163  0.2434  1212.2895  0.099513 -473.844698 -473.836569 -473.835625 -473.879097  28.047 -1463.272549 -1470.614405 -1478.318333 -1368.210583
124374  gdb_124375                 CC(=O)Oc1cnno1       5.13767    1.018050    0.956760   5.0033   61.71 -0.2743 -0.0431  0.2312  1197.6151  0.086777 -489.883443 -489.875297 -489.874352 -489.917768  27.752 -1338.981214 -1345.423222 -1352.533526 -1250.250187
124375  gdb_124376              CC(=O)Oc1c[nH]nc1       5.05541    1.012370    0.847890   3.8712   68.99 -0.2316  0.0014  0.2330  1292.0427  0.113053 -453.991765 -453.983503 -453.982559 -454.026173  29.092 -1543.287477 -1551.434426 -1559.731350 -1441.493595
124376  gdb_124377              CC(=O)Oc1c[nH]nn1       5.16649    1.041660    0.871550   2.6918   64.88 -0.2502 -0.0114  0.2388  1246.9504  0.101019 -470.033146 -470.025165 -470.024221 -470.066944  27.904 -1420.650256 -1428.084355 -1435.788283 -1324.850967
124377  gdb_124378                 CC(=O)Oc1cnoc1       5.08520    1.009640    0.846810   4.2306   65.19 -0.2526 -0.0216  0.2310  1275.4533  0.099765 -473.839880 -473.831795 -473.830850 -473.874444  28.022 -1460.249211 -1467.618677 -1475.321977 -1365.290784
124378  gdb_124379                 CC(=O)Oc1conn1       5.17507    1.041580    0.871740   3.5825   61.33 -0.2682 -0.0468  0.2214  1230.4508  0.087405 -489.885503 -489.877604 -489.876659 -489.919230  27.301 -1340.273883 -1346.870885 -1353.981189 -1251.167605
124379  gdb_124380                 CC(=O)Oc1ncno1       5.08006    1.045910    0.999870   2.8710   60.23 -0.2918 -0.0306  0.2612  1171.3322  0.088074 -489.908859 -489.900899 -489.899955 -489.943259  26.820 -1354.929983 -1361.488707 -1368.599639 -1266.246019
124380  gdb_124381              CC(=O)Oc1cc[nH]n1       5.01567    1.036320    0.863450   1.6548   68.90 -0.2393  0.0007  0.2401  1276.2370  0.113010 -453.997787 -453.989548 -453.988603 -454.032215  29.088 -1547.066336 -1555.227718 -1563.524015 -1445.285004
124381  gdb_124382              CC(=O)Oc1nc[nH]n1       4.99598    1.021460    0.999350   2.3536   63.22 -0.2655 -0.0006  0.2649  1197.0563  0.101435 -470.058702 -470.050641 -470.049697 -470.092936  27.710 -1436.686876 -1444.070774 -1451.774702 -1341.161181
124382  gdb_124383              CC(=O)Oc1cn[nH]n1       5.15071    1.043300    0.872250   1.7157   64.64 -0.2575 -0.0154  0.2420  1246.5212  0.101614 -470.037575 -470.029563 -470.028619 -470.071597  27.754 -1423.429493 -1430.844139 -1438.548067 -1327.770766
124383  gdb_124384                 CC(=O)Oc1ccon1       5.07058    1.032810    0.862620   1.7526   64.98 -0.2672 -0.0239  0.2432  1259.0911  0.099830 -473.845827 -473.837791 -473.836847 -473.880258  27.947 -1463.981007 -1471.381221 -1479.085149 -1368.939121
124384  gdb_124385                 CC(=O)Oc1ncon1       5.08217    1.030380    0.978850   1.6870   59.77 -0.2904 -0.0349  0.2556  1184.3059  0.088194 -489.907889 -489.899994 -489.899050 -489.941934  26.763 -1354.321299 -1360.920811 -1368.031743 -1265.414569
124385  gdb_124386                 CC(=O)Oc1cnon1       5.13776    1.040140    0.869670   3.9530   61.22 -0.2931 -0.0525  0.2406  1232.9653  0.087674 -489.867879 -489.859984 -489.859040 -489.902030  27.053 -1329.214664 -1335.814176 -1342.925108 -1240.374450
124386  gdb_124387                 CC(=O)Oc1nnon1       5.11288    1.032350    0.976190   3.7587   57.05 -0.3100 -0.0799  0.2301  1167.8910  0.074930 -505.908033 -505.900131 -505.899187 -505.942169  26.524 -1205.807489 -1211.513429 -1218.031365 -1123.335236
124387  gdb_124388               CC(C#C)C1=CC=NN1       3.19560    1.237590    0.955240   2.6061   79.66 -0.2345  0.0244  0.2589  1217.2356  0.136695 -380.861444 -380.852887 -380.851943 -380.895547  31.718 -1734.518962 -1744.259157 -1753.742073 -1619.674775
124388  gdb_124389               CC(C#C)C1=CC=NO1       3.21753    1.141000    1.052950   2.9300   76.66 -0.2579 -0.0144  0.2435  1191.5633  0.123358 -400.711198 -400.702749 -400.701805 -400.745043  30.868 -1652.509183 -1661.428596 -1670.318516 -1544.240663
124389  gdb_124390               CC(C#C)C1=CN=NN1       3.25664    1.231750    0.953370   4.7556   75.64 -0.2524  0.0027  0.2550  1197.9684  0.124555 -396.896944 -396.888523 -396.887579 -396.931162  30.689 -1608.191360 -1617.127716 -1626.017636 -1499.796711
124390  gdb_124391               CC(C#C)C1=CN=NO1       3.28653    1.137070    1.041440   3.8332   73.09 -0.2740 -0.0410  0.2331  1175.4374  0.110798 -416.752464 -416.744030 -416.743086 -416.786286  30.420 -1529.799799 -1537.839444 -1546.136368 -1427.894219
124391  gdb_124392               CC(C#C)C1=CNN=C1       3.26501    1.109860    0.962980   2.4962   79.41 -0.2381  0.0198  0.2580  1248.8843  0.136493 -380.857752 -380.849101 -380.848157 -380.892152  31.956 -1732.202199 -1741.883408 -1751.366324 -1617.544382
124392  gdb_124393               CC(C#C)C1=CNN=N1       3.35916    1.196510    0.937590   3.5958   75.41 -0.2540 -0.0026  0.2513  1213.3949  0.124408 -396.898167 -396.889750 -396.888806 -396.931892  30.927 -1608.958804 -1617.897670 -1626.787590 -1500.254792
124393  gdb_124394               CC(C#C)C1=CON=C1       3.29901    1.165660    0.915210   2.9980   75.07 -0.2584 -0.0125  0.2459  1236.5085  0.123417 -400.708122 -400.699721 -400.698777 -400.741846  30.825 -1650.578966 -1659.528499 -1668.418419 -1542.234517
124394  gdb_124395               CC(C#C)C1=CON=N1       3.33654    1.198560    0.933940   3.2695   71.77 -0.2712 -0.0412  0.2300  1200.1324  0.110844 -416.752676 -416.744326 -416.743382 -416.786281  30.356 -1529.932830 -1538.025187 -1546.322111 -1427.891082
124395  gdb_124396               CC(C#C)C1=NC=NN1       3.24958    1.279420    0.966510   2.7432   74.97 -0.2590  0.0108  0.2698  1182.0977  0.125344 -396.926710 -396.918371 -396.917427 -396.960358  30.450 -1626.869793 -1635.857605 -1644.747525 -1518.117463
124396  gdb_124397               CC(C#C)C1=NC=NO1       3.28974    1.177240    1.065050   1.7283   71.87 -0.2786 -0.0293  0.2493  1156.7935  0.111898 -416.775911 -416.767599 -416.766655 -416.809945  29.693 -1544.513002 -1552.629203 -1560.926127 -1442.740455
124397  gdb_124398               CC(C#C)C1=NNC=C1       3.30981    1.147050    0.969340   2.2369   79.54 -0.2437  0.0195  0.2631  1233.9156  0.136405 -380.861481 -380.852852 -380.851908 -380.895639  32.047 -1734.542180 -1744.237194 -1753.720110 -1619.732506
124398  gdb_124399               CC(C#C)C1=NNC=N1       3.19040    1.182520    1.030820   2.8749   75.26 -0.2558  0.0043  0.2601  1187.5561  0.125000 -396.922486 -396.914027 -396.913083 -396.957076  30.734 -1624.219195 -1633.131706 -1642.021626 -1516.057979
124399  gdb_124400               CC(C#C)C1=NNN=C1       3.34307    1.184060    0.953410   0.5557   75.06 -0.2603 -0.0073  0.2530  1210.0630  0.125070 -396.902727 -396.894308 -396.893364 -396.936764  30.666 -1611.820245 -1620.757856 -1629.647776 -1503.312016
124400  gdb_124401               CC(C#C)C1=NOC=C1       3.30015    1.130160    0.986840   2.5705   75.65 -0.2653 -0.0133  0.2520  1215.1355  0.123278 -400.711564 -400.703121 -400.702177 -400.745441  30.953 -1652.738852 -1661.662030 -1670.551950 -1544.490412
124401  gdb_124402               CC(C#C)C1=NOC=N1       3.21466    1.228520    0.992490   0.8261   71.32 -0.2708 -0.0283  0.2425  1173.2615  0.111824 -416.774104 -416.765845 -416.764901 -416.807839  29.761 -1543.379093 -1551.528553 -1559.825477 -1441.418921
124402  gdb_124403               CC(C#C)C1=NON=C1       3.30075    1.150600    0.981000   3.4809   71.70 -0.2823 -0.0474  0.2349  1193.9888  0.111204 -416.735165 -416.726839 -416.725894 -416.769121  29.996 -1518.944520 -1527.051937 -1535.348233 -1417.123027
124403  gdb_124404               CC(C#C)C1=NON=N1       3.21341    1.230010    0.992180   2.6548   68.26 -0.2830 -0.0730  0.2101  1157.0441  0.098754 -432.777185 -432.768941 -432.767997 -432.811045  29.390 -1396.708277 -1403.977969 -1411.681897 -1301.203917
124404  gdb_124405               CC(C#C)N1C=CC=N1       3.35982    1.230550    1.001690   2.0357   80.07 -0.2391  0.0218  0.2609  1191.4522  0.136243 -380.855741 -380.847286 -380.846342 -380.889468  31.383 -1730.940278 -1740.744479 -1750.227395 -1615.860148
124405  gdb_124406               CC(C#C)N1C=CN=N1       3.41528    1.206950    1.015990   4.3966   75.97 -0.2577 -0.0015  0.2562  1171.3798  0.124113 -396.891927 -396.883574 -396.882630 -396.925746  30.440 -1605.043148 -1614.022174 -1622.912094 -1496.398122
124406  gdb_124407               CC(C#C)N1C=NC=N1       3.38659    1.258380    0.995790   3.1871   75.23 -0.2634  0.0078  0.2712  1166.5696  0.125028 -396.917407 -396.909147 -396.908203 -396.950956  30.051 -1621.032077 -1630.069462 -1638.959382 -1512.217624
124407  gdb_124408               CC(C#C)N1C=NN=C1       3.35819    1.182810    1.010680   6.0158   74.82 -0.2499  0.0134  0.2633  1179.7299  0.124260 -396.903934 -396.895539 -396.894595 -396.937914  30.440 -1612.577648 -1621.530319 -1630.420239 -1504.033651
124408  gdb_124409               CC(C#C)N1C=NN=N1       3.43412    1.244000    1.000870   5.8437   71.47 -0.2821 -0.0165  0.2656  1148.9912  0.112189 -412.932750 -412.924537 -412.923593 -412.966447  29.427 -1482.055776 -1490.233474 -1498.530398 -1379.711568
124409  gdb_124410               CC(C#C)N1N=CC=N1       3.25380    1.199250    1.102200   0.4526   76.45 -0.2615 -0.0051  0.2564  1152.4983  0.124705 -396.897548 -396.889238 -396.888293 -396.931382  30.168 -1608.570376 -1617.576385 -1626.465677 -1499.934763
124410  gdb_124411               CC(C#C)N1N=CN=N1       3.29260    1.208010    1.100950   2.7110   72.12 -0.2824 -0.0274  0.2549  1131.3310  0.112589 -412.935641 -412.927436 -412.926492 -412.969662  29.218 -1483.869905 -1492.052622 -1500.349546 -1381.729010
124411  gdb_124412               CC(C#C)N1N=NN=N1       3.37040    1.203080    1.092820   4.9104   68.35 -0.2979 -0.0476  0.2503  1115.6550  0.099771 -428.956819 -428.948691 -428.947746 -428.990657  28.566 -1348.555119 -1355.896974 -1363.600275 -1252.676764
124412  gdb_124413               CC(C#N)C1=CC=NN1       3.23152    1.236670    0.965110   3.7024   74.57 -0.2506  0.0071  0.2578  1189.1076  0.126300 -396.967825 -396.959578 -396.958634 -397.001962  29.718 -1652.669826 -1661.715368 -1670.605288 -1544.224348
124413  gdb_124414               CC(C#N)C1=CC=NO1       3.26859    1.136440    1.055490   4.9243   71.59 -0.2759 -0.0315  0.2444  1167.7488  0.113069 -416.817279 -416.809198 -416.808254 -416.850874  28.808 -1570.471794 -1578.732950 -1587.029874 -1468.423771
124414  gdb_124415               CC(C#N)C1=CN=NN1       3.29279    1.231770    0.962260   4.0620   70.66 -0.2692 -0.0136  0.2557  1170.1552  0.114117 -413.002174 -412.994063 -412.993118 -413.036429  28.712 -1525.619961 -1533.861664 -1542.157961 -1423.625903
124415  gdb_124416               CC(C#N)C1=CN=NO1       3.34650    1.131150    1.043180   4.6866   68.07 -0.2929 -0.0577  0.2352  1152.1795  0.100422 -432.857215 -432.849128 -432.848184 -432.890853  28.425 -1446.927822 -1454.296033 -1461.999961 -1351.284156
124416  gdb_124417               CC(C#N)C1=CNN=C1       3.28917    1.088600    0.983080   5.2764   74.41 -0.2559  0.0057  0.2617  1223.4263  0.126285 -396.966184 -396.957902 -396.956958 -397.000334  29.821 -1651.640084 -1660.663663 -1669.553583 -1543.202763
124417  gdb_124418               CC(C#N)C1=CNN=N1       3.37556    1.206210    0.943770   2.1390   70.39 -0.2710 -0.0162  0.2548  1183.6058  0.114133 -413.006183 -412.998117 -412.997173 -413.039788  28.814 -1528.135645 -1536.405586 -1544.702510 -1425.733706
124418  gdb_124419               CC(C#N)C1=CON=C1       3.32532    1.170300    0.921700   3.2050   70.10 -0.2751 -0.0266  0.2485  1207.6642  0.113099 -416.814986 -416.806923 -416.805979 -416.848610  28.767 -1569.032916 -1577.305367 -1585.602291 -1467.003090
124419  gdb_124420               CC(C#N)C1=CON=N1       3.36234    1.204090    0.939810   1.3598   66.84 -0.2903 -0.0554  0.2349  1171.6506  0.100499 -432.858807 -432.850792 -432.849848 -432.892312  28.304 -1447.926817 -1455.340208 -1463.044136 -1352.199691
124420  gdb_124421               CC(C#N)C1=NC=NN1       3.27428    1.288020    0.971960   1.8311   69.95 -0.2748 -0.0058  0.2690  1154.2336  0.114936 -413.032364 -413.024347 -413.023403 -413.065926  28.446 -1544.564458 -1552.865147 -1561.162071 -1442.135536
124421  gdb_124422               CC(C#N)C1=NC=NO1       3.34805    1.171360    1.067580   3.7956   66.89 -0.3084 -0.0469  0.2615  1133.4399  0.101537 -432.880662 -432.872704 -432.871759 -432.914505  27.670 -1461.641026 -1469.090185 -1476.793486 -1366.125999
124422  gdb_124423               CC(C#N)C1=NNC=C1       3.33786    1.145520    0.977610   4.7867   74.45 -0.2581  0.0049  0.2630  1206.4104  0.126205 -396.970424 -396.962162 -396.961217 -397.004472  29.886 -1654.300722 -1663.336851 -1672.226144 -1545.799396
124423  gdb_124424               CC(C#N)C1=NNC=N1       3.25100    1.165380    1.044460   5.5465   70.18 -0.2800 -0.0113  0.2686  1162.5096  0.114828 -413.030873 -413.022799 -413.021855 -413.065255  28.551 -1543.628842 -1551.893763 -1560.190687 -1441.714478
124424  gdb_124425               CC(C#N)C1=NOC=C1       3.34600    1.132130    0.988320   2.9220   70.58 -0.2797 -0.0288  0.2509  1189.1594  0.112995 -416.818608 -416.810514 -416.809570 -416.852385  28.863 -1571.305754 -1579.558752 -1587.855676 -1469.371937
124425  gdb_124426               CC(C#N)C1=NOC=N1       3.27683    1.231020    0.989000   3.5417   66.23 -0.3140 -0.0440  0.2701  1149.3372  0.101539 -432.880378 -432.872480 -432.871535 -432.913967  27.675 -1461.462813 -1468.949623 -1476.652924 -1365.788399
124426  gdb_124427               CC(C#N)C1=NON=C1       3.35342    1.152190    0.980310   2.7506   66.70 -0.3211 -0.0630  0.2581  1169.1884  0.100837 -432.840439 -432.832450 -432.831506 -432.874329  27.963 -1436.400731 -1443.830438 -1451.534366 -1340.915197
124427  gdb_124428               CC(C#N)C1=NON=N1       3.28372    1.222220    0.990920   3.7277   63.22 -0.3381 -0.0891  0.2490  1135.0673  0.088395 -448.881387 -448.873489 -448.872544 -448.915140  27.365 -1313.491799 -1320.089428 -1327.199733 -1224.297669
124428  gdb_124429               CC(C#N)N1C=CC=N1       3.37911    1.228720    1.013720   2.1585   75.03 -0.2546  0.0048  0.2594  1163.5417  0.125780 -396.960637 -396.952485 -396.951541 -396.994383  29.414 -1648.159291 -1657.264447 -1666.154367 -1539.468457
124429  gdb_124430               CC(C#N)N1C=CN=N1       3.43525    1.199880    1.028810   2.7217   71.13 -0.2733 -0.0191  0.2542  1145.2609  0.113595 -412.995521 -412.987479 -412.986535 -413.029258  28.506 -1521.445144 -1529.730145 -1538.027069 -1419.126036
124430  gdb_124431               CC(C#N)N1C=NC=N1       3.41253    1.260860    1.004100   2.7982   70.30 -0.2795 -0.0093  0.2702  1139.0622  0.114489 -413.020779 -413.012817 -413.011873 -413.054295  28.130 -1537.294766 -1545.629968 -1553.926892 -1434.836979
124431  gdb_124432               CC(C#N)N1C=NN=C1       3.38321    1.163360    1.029500   5.4042   70.04 -0.2643 -0.0070  0.2572  1155.1103  0.113743 -413.006582 -412.998499 -412.997555 -413.040477  28.531 -1528.386021 -1536.645294 -1544.942218 -1426.166060
124432  gdb_124433               CC(C#N)N1C=NN=N1       3.46375    1.241110    1.010520   3.9745   66.69 -0.2972 -0.0342  0.2630  1122.5222  0.101592 -429.034511 -429.026592 -429.025647 -429.068200  27.537 -1397.307548 -1404.780553 -1412.483853 -1301.335694
124433  gdb_124434               CC(C#N)N1N=CC=N1       3.27843    1.204690    1.109100   3.6526   71.49 -0.2795 -0.0231  0.2564  1125.5246  0.114320 -413.002305 -412.994339 -412.993395 -413.035923  28.168 -1525.702165 -1534.034857 -1542.331781 -1423.308384
124434  gdb_124435               CC(C#N)N1N=CN=N1       3.32066    1.216280    1.102780   3.8731   67.22 -0.3044 -0.0463  0.2581  1105.4794  0.102109 -429.038494 -429.030620 -429.029676 -429.072375  27.271 -1399.806917 -1407.308159 -1415.012087 -1303.955544
124435  gdb_124436               CC(C#N)N1N=NN=N1       3.41783    1.199950    1.097280   4.6321   63.56 -0.3339 -0.0671  0.2668  1091.7109  0.089231 -445.057594 -445.049799 -445.048855 -445.091208  26.664 -1263.188167 -1269.849803 -1276.960735 -1173.546624
124436  gdb_124437             CC(C)(C)c1ccn[nH]1       3.08648    1.203030    1.070320   2.7832   84.10 -0.2283  0.0308  0.2591  1234.6019  0.183215 -383.305457 -383.296188 -383.295244 -383.339843  35.440 -2012.455876 -2025.303495 -2037.158395 -1871.047350
124437  gdb_124438                CC(C)(C)c1ccno1       3.10665    1.234360    1.098300   3.0207   80.84 -0.2508 -0.0053  0.2455  1200.7960  0.170003 -403.160509 -403.151414 -403.150470 -403.194246  34.493 -1933.770640 -1945.838893 -1957.100797 -1798.692425
124438  gdb_124439             CC(C)(C)c1cnn[nH]1       3.12970    1.201830    1.075460   4.9358   80.00 -0.2490  0.0044  0.2534  1211.9772  0.171068 -399.342569 -399.333441 -399.332497 -399.376459  34.488 -1887.139819 -1899.186736 -1910.448640 -1751.797423
124439  gdb_124440                CC(C)(C)c1cnno1       3.15204    1.226950    1.098220   4.1621   77.26 -0.2675 -0.0328  0.2347  1181.8978  0.157431 -419.202633 -419.193539 -419.192595 -419.236403  34.066 -1811.599658 -1822.779358 -1833.448266 -1682.919525
124440  gdb_124441             CC(C)(C)c1c[nH]nc1       3.09375    1.170830    1.045180   2.1959   83.60 -0.2310  0.0243  0.2553  1252.7613  0.183084 -383.302776 -383.293476 -383.292532 -383.337706  35.499 -2010.773524 -2023.601691 -2035.456591 -1869.706364
124441  gdb_124442             CC(C)(C)c1c[nH]nn1       3.11973    1.216900    1.084980   3.8740   80.31 -0.2493  0.0021  0.2514  1206.9919  0.170981 -399.343755 -399.334677 -399.333733 -399.377422  34.551 -1887.884044 -1899.962338 -1911.224242 -1752.401714
124442  gdb_124443                CC(C)(C)c1cnoc1       3.09872    1.169740    1.045230   3.3422   79.71 -0.2537 -0.0077  0.2460  1236.5215  0.169934 -403.154275 -403.145188 -403.144244 -403.188098  34.472 -1929.858749 -1941.932022 -1953.193926 -1794.834500
124443  gdb_124444                CC(C)(C)c1conn1       3.11326    1.211810    1.080560   3.6161   76.62 -0.2672 -0.0360  0.2312  1194.7925  0.157434 -419.199565 -419.190543 -419.189599 -419.233188  33.991 -1809.674460 -1820.899341 -1831.568249 -1680.902083
124444  gdb_124445             CC(C)(C)c1[nH]ncn1       3.11867    1.246210    1.108490   3.0132   79.70 -0.2537  0.0167  0.2704  1190.5001  0.171940 -399.371828 -399.362791 -399.361847 -399.405661  34.149 -1905.500104 -1917.604126 -1928.866030 -1770.121940
124445  gdb_124446                CC(C)(C)c1ncno1       3.14045    1.270950    1.131890   1.9659   76.27 -0.2834 -0.0202  0.2632  1162.0540  0.158437 -419.226331 -419.217296 -419.216352 -419.260475  33.402 -1826.470366 -1837.687089 -1848.355997 -1698.024921
124446  gdb_124447             CC(C)(C)c1cc[nH]n1       3.07453    1.216620    1.079080   2.0247   84.17 -0.2393  0.0281  0.2674  1229.8030  0.182784 -383.306450 -383.297096 -383.296152 -383.340845  35.754 -2013.078992 -2025.873273 -2037.728173 -1871.676114
124447  gdb_124448             CC(C)(C)c1nc[nH]n1       3.10800    1.259230    1.116730   2.4748   79.96 -0.2563  0.0127  0.2690  1186.2373  0.171572 -399.371300 -399.362209 -399.361265 -399.405096  34.383 -1905.168780 -1917.238915 -1928.500819 -1769.767398
124448  gdb_124449             CC(C)(C)c1cn[nH]n1       3.12509    1.213370    1.082910   0.4683   79.80 -0.2565  0.0009  0.2574  1208.4067  0.171415 -399.348546 -399.339351 -399.338407 -399.383462  34.417 -1890.890440 -1902.895315 -1914.157219 -1756.191868
124449  gdb_124450             CC(C)(C)c1n[nH]nn1       3.15388    1.255090    1.119860   1.9521   76.15 -0.2842 -0.0234  0.2609  1167.0418  0.159363 -415.390139 -415.381153 -415.380209 -415.424091  33.388 -1768.386250 -1779.633094 -1790.302002 -1639.460134
124450  gdb_124451                CC(C)(C)c1ccon1       3.09572    1.212890    1.079350   2.7148   80.25 -0.2605 -0.0047  0.2558  1213.5430  0.169758 -403.157825 -403.148692 -403.147748 -403.191735  34.638 -1932.086406 -1944.130814 -1955.392718 -1797.116750
124451  gdb_124452                CC(C)(C)c1ncon1       3.13074    1.253170    1.115560   1.1286   76.04 -0.2891 -0.0213  0.2679  1171.4025  0.158478 -419.224335 -419.215405 -419.214461 -419.257934  33.400 -1825.217858 -1836.500470 -1847.169378 -1696.430421
124452  gdb_124453                CC(C)(C)c1cnon1       3.12384    1.208820    1.079830   3.7776   76.29 -0.2969 -0.0394  0.2574  1195.9912  0.157702 -419.182526 -419.173505 -419.172561 -419.216483  33.699 -1798.982334 -1810.207843 -1820.876751 -1670.419545
124453  gdb_124454                CC(C)(C)c1nnon1       3.14348    1.250290    1.115440   2.9186   72.84 -0.3124 -0.0664  0.2459  1155.7928  0.145421 -435.228336 -435.219414 -435.218470 -435.262033  33.042 -1679.124350 -1689.522802 -1699.598714 -1556.775783
124454  gdb_124455                CC(C)(C)n1cccn1       3.07998    1.294490    1.142080   2.1795   84.51 -0.2333  0.0290  0.2622  1183.4177  0.182970 -383.305355 -383.296318 -383.295373 -383.338945  34.991 -2012.391870 -2025.385071 -2037.239344 -1870.483847
124455  gdb_124456                CC(C)(C)n1ccnn1       3.12677    1.288050    1.144460   4.5277   80.24 -0.2530  0.0076  0.2606  1164.2577  0.170588 -399.341412 -399.332341 -399.331397 -399.376106  34.172 -1886.413791 -1898.496477 -1909.758381 -1751.575912
124456  gdb_124457                CC(C)(C)n1cncn1       3.13149    1.293500    1.148570   3.4030   79.65 -0.2580  0.0145  0.2725  1159.7387  0.171726 -399.368329 -399.359461 -399.358517 -399.401764  33.693 -1903.304450 -1915.514521 -1926.776425 -1767.676538
124457  gdb_124458                CC(C)(C)n1cnnc1       3.13470    1.250540    1.115820   6.4085   78.90 -0.2439  0.0239  0.2678  1179.4389  0.171069 -399.354183 -399.345196 -399.344252 -399.388058  34.049 -1894.427708 -1906.563105 -1917.825009 -1759.075899
124458  gdb_124459                CC(C)(C)n1cnnn1       3.16304    1.290760    1.151230   6.0346   75.80 -0.2767 -0.0085  0.2682  1141.4979  0.158918 -415.384551 -415.375730 -415.374786 -415.418069  33.077 -1764.879730 -1776.230113 -1786.899021 -1635.681275
124459  gdb_124460                CC(C)(C)n1nccn1       3.10474    1.331270    1.174350   0.6422   80.86 -0.2537  0.0045  0.2582  1147.5700  0.171244 -399.350094 -399.341104 -399.340159 -399.384379  33.865 -1891.861824 -1903.995338 -1915.256614 -1756.767294
124460  gdb_124461                CC(C)(C)n1ncnn1       3.15591    1.327690    1.179300   3.0974   76.53 -0.2837 -0.0173  0.2665  1126.7072  0.159210 -415.390281 -415.381430 -415.380486 -415.424116  32.916 -1768.475357 -1779.806914 -1790.475822 -1639.475822
124461  gdb_124462                CC(C)(C)n1nnnn1       3.19026    1.322650    1.180760   5.2298   72.62 -0.3114 -0.0376  0.2737  1109.6355  0.146383 -431.412043 -431.403233 -431.402289 -431.446105  32.291 -1633.527036 -1643.995141 -1654.071053 -1511.047320
124462  gdb_124463      CC(C)([NH3+])C1=CN=N[N-]1       3.19392    1.214340    1.085020   5.7266   76.77 -0.2456  0.0094  0.2550  1183.3683  0.160452 -415.391544 -415.382664 -415.381720 -415.424977  33.746 -1769.267901 -1780.581260 -1791.250168 -1640.016107
124463  gdb_124464      CC(C)([NH3+])C1=NC=N[N-]1       3.17447    1.255470    1.116120   5.2690   76.57 -0.2433  0.0283  0.2716  1164.0637  0.160508 -415.411890 -415.402980 -415.402035 -415.445329  33.882 -1782.035199 -1793.329733 -1803.998014 -1652.787170
124464  gdb_124465      CC(C)([NH3+])C1=N[N-]N=N1       3.21998    1.253220    1.121340   6.1519   72.51 -0.2701 -0.0037  0.2664  1143.4225  0.148388 -431.437250 -431.428455 -431.427511 -431.470657  32.898 -1649.344656 -1659.822173 -1669.898085 -1526.453921
124465  gdb_124466             CC(C)(c1ccn[nH]1)O       3.19639    1.205980    1.076570   2.0100   77.12 -0.2362  0.0200  0.2562  1189.6322  0.159409 -419.234105 -419.225057 -419.224112 -419.267905  34.374 -1831.348621 -1842.557187 -1853.225467 -1702.687313
124466  gdb_124467                CC(C)(c1ccno1)O       3.20870    1.241520    1.111050   3.0336   74.05 -0.2504 -0.0058  0.2447  1154.6155  0.145923 -439.087181 -439.078168 -439.077224 -439.120955  33.583 -1751.423427 -1761.765403 -1771.841315 -1629.483368
124467  gdb_124468             CC(C)(c1cnn[nH]1)O       3.24974    1.208670    1.084150   4.4098   73.01 -0.2527  0.0022  0.2548  1166.3437  0.147420 -435.272760 -435.263912 -435.262968 -435.306418  33.178 -1707.000810 -1717.445697 -1727.521609 -1584.627770
124468  gdb_124469                CC(C)(c1cnno1)O       3.25949    1.233860    1.111220   4.7218   70.60 -0.2662 -0.0336  0.2326  1135.9403  0.133256 -455.129233 -455.120192 -455.119248 -455.163033  33.257 -1629.207264 -1638.642490 -1648.125406 -1513.660895
124469  gdb_124470             CC(C)(c1c[nH]nc1)O       3.20408    1.174530    1.052310   1.4427   76.61 -0.2364  0.0214  0.2578  1207.1408  0.159491 -419.233197 -419.224179 -419.223235 -419.267000  34.328 -1830.778843 -1842.006234 -1852.675142 -1702.119418
124470  gdb_124471             CC(C)(c1c[nH]nn1)O       3.22555    1.225690    1.099230   3.0803   73.46 -0.2482  0.0031  0.2513  1159.7140  0.147117 -435.272988 -435.264038 -435.263094 -435.306609  33.541 -1707.143882 -1717.524763 -1727.600675 -1584.747624
124471  gdb_124472                CC(C)(c1cnoc1)O       3.21399    1.175090    1.046780   2.9775   72.79 -0.2585 -0.0137  0.2448  1193.0719  0.146242 -439.082869 -439.073998 -439.073054 -439.116654  33.325 -1748.717608 -1759.148690 -1769.224602 -1626.784452
124472  gdb_124473                CC(C)(c1conn1)O       3.22410    1.208930    1.086690   2.8822   69.59 -0.2706 -0.0397  0.2309  1152.4323  0.133643 -455.127468 -455.118638 -455.117694 -455.161006  32.875 -1628.099711 -1637.667341 -1647.150257 -1512.388934
124473  gdb_124474                CC(C)(c1ncno1)O       3.25535    1.272230    1.141490   0.6426   69.29 -0.2783 -0.0305  0.2478  1117.1848  0.134521 -455.153590 -455.144731 -455.143787 -455.187489  32.350 -1644.491501 -1654.040933 -1663.523849 -1529.007255
124474  gdb_124475             CC(C)(c1cc[nH]n1)O       3.18262    1.220640    1.086060   2.7335   77.09 -0.2430  0.0203  0.2633  1184.5507  0.159261 -419.236101 -419.227034 -419.226090 -419.269873  34.521 -1832.601129 -1843.797772 -1854.466680 -1703.922251
124475  gdb_124476             CC(C)(c1cn[nH]n1)O       3.23789    1.216180    1.090830   1.3288   72.80 -0.2605 -0.0058  0.2547  1163.4516  0.147826 -435.277749 -435.268846 -435.267902 -435.311557  33.208 -1710.131452 -1720.541827 -1730.617739 -1587.852539
124476  gdb_124477                CC(C)(c1ccon1)O       3.20786    1.216860    1.083320   1.6978   73.21 -0.2638 -0.0114  0.2524  1169.6566  0.146094 -439.086456 -439.077554 -439.076610 -439.120270  33.459 -1750.968483 -1761.380112 -1771.456024 -1629.053525
124477  gdb_124478                CC(C)(c1ncon1)O       3.25539    1.256380    1.121330   1.8918   68.89 -0.2760 -0.0312  0.2448  1127.7673  0.134730 -455.151851 -455.143143 -455.142199 -455.185383  32.217 -1643.400263 -1653.044449 -1662.527365 -1527.685721
124478  gdb_124479                CC(C)(c1cnon1)O       3.23865    1.212760    1.084120   2.8617   69.33 -0.2905 -0.0449  0.2456  1152.3890  0.134010 -455.110770 -455.101985 -455.101041 -455.144585  32.525 -1617.621566 -1627.217433 -1636.700349 -1502.084609
124479  gdb_124480                CC(C)(c1nnon1)O       3.27253    1.252460    1.118760   2.2376   65.79 -0.2944 -0.0747  0.2197  1113.6654  0.121649 -471.154247 -471.145549 -471.144605 -471.187854  31.864 -1496.299603 -1505.060884 -1513.950804 -1387.009498
124480  gdb_124481               Cc1cn[nH]c1C(C)C       2.39720    1.293180    1.032020   2.6821   85.16 -0.2216  0.0296  0.2512  1282.6525  0.182923 -383.309935 -383.300056 -383.299111 -383.345853  35.698 -2015.265861 -2027.730700 -2039.584973 -1874.818679
124481  gdb_124482                  Cc1cnoc1C(C)C       2.41518    1.315980    1.053220   3.2446   81.98 -0.2403 -0.0013  0.2391  1254.5934  0.169907 -403.164808 -403.155191 -403.154247 -403.199987  34.606 -1936.468301 -1948.208995 -1959.470899 -1802.294954
124482  gdb_124483             Cc1c([nH]nn1)C(C)C       2.48724    1.273440    1.038650   4.7113   81.28 -0.2366  0.0066  0.2432  1262.2195  0.170741 -399.349707 -399.339951 -399.339007 -399.386123  34.689 -1891.618978 -1903.271820 -1914.533724 -1757.861669
124483  gdb_124484                Cc1c(onn1)C(C)C       2.51122    1.294150    1.056770   4.1415   78.54 -0.2539 -0.0282  0.2257  1235.5061  0.157388 -419.209715 -419.200153 -419.199209 -419.244819  34.117 -1816.043676 -1826.929703 -1837.598611 -1688.200640
124484  gdb_124485             Cc1c(cn[nH]1)C(C)C       2.44724    1.251390    1.015890   2.6323   85.24 -0.2231  0.0276  0.2507  1296.1925  0.182827 -383.310267 -383.300370 -383.299426 -383.346631  35.696 -2015.474194 -2027.927738 -2039.782638 -1875.306881
124485  gdb_124486             Cc1c(nn[nH]1)C(C)C       2.47761    1.286580    1.044670   4.4221   81.77 -0.2384  0.0049  0.2433  1258.7292  0.170858 -399.350476 -399.340846 -399.339902 -399.385735  34.662 -1892.101532 -1903.833441 -1915.095345 -1757.618196
124486  gdb_124487                Cc1c(cno1)C(C)C       2.49421    1.241880    1.017810   3.3912   81.58 -0.2411 -0.0031  0.2380  1280.1813  0.169764 -403.164399 -403.154797 -403.153853 -403.199673  34.617 -1936.211650 -1947.961756 -1959.223660 -1802.097916
124487  gdb_124488                Cc1c(nno1)C(C)C       2.52028    1.275150    1.044850   4.0128   78.39 -0.2547 -0.0299  0.2248  1244.5663  0.157408 -419.209778 -419.200301 -419.199357 -419.244591  34.068 -1816.083210 -1827.022574 -1837.691482 -1688.057568
124488  gdb_124489             CC(C)c1c(cn[nH]1)N       2.44579    1.308450    1.032070   2.1751   81.68 -0.2004  0.0303  0.2307  1252.9801  0.172078 -399.352822 -399.343081 -399.342137 -399.388269  35.433 -1893.573668 -1905.235923 -1916.497827 -1759.208304
124489  gdb_124490                CC(C)c1c(cno1)N       2.47421    1.315740    1.055120   3.7846   78.97 -0.2089  0.0003  0.2092  1226.7611  0.159047 -419.206835 -419.197423 -419.196479 -419.241513  34.386 -1814.236451 -1825.216603 -1835.885511 -1686.126096
124490  gdb_124491             CC(C)c1c(nn[nH]1)N       2.55315    1.286890    1.034980   4.2214   78.20 -0.2088  0.0078  0.2166  1233.8246  0.160249 -415.396245 -415.386859 -415.385915 -415.431117  34.287 -1772.217820 -1783.213661 -1793.882569 -1643.869012
124491  gdb_124492                CC(C)c1c(nno1)N       2.57131    1.297310    1.059980   3.9024   75.33 -0.2265 -0.0288  0.1977  1207.6846  0.146589 -435.254318 -435.244868 -435.243924 -435.289358  33.721 -1695.428289 -1705.495416 -1715.571328 -1573.922466
124492  gdb_124493               CC(C)c1cn[nH]c1N       2.50637    1.264520    1.015510   3.1735   81.59 -0.2041  0.0365  0.2405  1265.6394  0.172034 -399.355265 -399.345620 -399.344676 -399.390394  35.474 -1895.106673 -1906.829169 -1918.091073 -1760.541760
124493  gdb_124494             CC(C)c1c([nH]nn1)N       2.53633    1.289850    1.048710   4.8357   78.36 -0.2167  0.0131  0.2297  1229.2304  0.159971 -415.394528 -415.385126 -415.384182 -415.429134  34.476 -1771.140387 -1782.126188 -1792.795096 -1642.624662
124494  gdb_124495                  CC(C)c1cnoc1N       2.56932    1.243090    1.021280   3.8780   78.35 -0.2098  0.0142  0.2240  1251.2764  0.158970 -419.213357 -419.204006 -419.203062 -419.248478  34.475 -1818.329064 -1829.347495 -1840.016403 -1690.496696
124495  gdb_124496                CC(C)c1c(onn1)N       2.58427    1.274400    1.048300   4.8076   75.66 -0.2221 -0.0144  0.2077  1216.6472  0.146210 -435.259493 -435.250128 -435.249184 -435.294198  34.352 -1698.675648 -1708.796113 -1718.872025 -1576.959610
124496  gdb_124497             CC(C)c1c(cn[nH]1)O       2.48291    1.291450    1.042890   1.3553   78.11 -0.2044  0.0271  0.2315  1233.0718  0.159523 -419.230745 -419.221256 -419.220311 -419.265636  34.632 -1829.240191 -1840.172025 -1850.840306 -1701.263495
124497  gdb_124498             CC(C)c1c(nn[nH]1)O       2.59388    1.269600    1.047290   3.3874   74.49 -0.2206  0.0014  0.2220  1214.0511  0.147966 -435.276419 -435.267391 -435.266447 -435.310810  33.125 -1709.296865 -1719.628801 -1729.704713 -1587.383789
124498  gdb_124499                CC(C)c1c(nno1)O       2.61507    1.290160    1.064960   2.9047   71.83 -0.2374 -0.0357  0.2017  1187.7246  0.134360 -455.132311 -455.123319 -455.122374 -455.166554  32.539 -1631.138737 -1640.604710 -1650.086999 -1515.870354
124499  gdb_124500               CC(C)c1cn[nH]c1O       2.54574    1.248070    1.023850   2.7645   77.41 -0.2110  0.0402  0.2512  1246.6225  0.159473 -419.233642 -419.224276 -419.223332 -419.268319  34.504 -1831.058084 -1842.067102 -1852.736010 -1702.947102
124500  gdb_124501             CC(C)c1c([nH]nn1)O       2.57394    1.281620    1.051340   4.0673   74.19 -0.2269  0.0120  0.2389  1210.0801  0.147392 -435.271489 -435.262346 -435.261402 -435.305797  33.466 -1706.203246 -1716.463018 -1726.538930 -1584.238087
124501  gdb_124502             Cc1cc([nH]n1)C(C)C       4.00967    0.907090    0.886990   2.4065   86.28 -0.2270  0.0329  0.2600  1462.3825  0.182823 -383.313941 -383.304126 -383.303181 -383.349273  35.826 -2017.779662 -2030.284662 -2042.138934 -1876.964760
124502  gdb_124503                Cc1cc(on1)C(C)C       4.09537    0.925920    0.909350   2.8885   82.88 -0.2460  0.0022  0.2482  1424.2842  0.169829 -403.169452 -403.159897 -403.158953 -403.204272  34.721 -1939.382453 -1951.162052 -1962.423956 -1804.983830
124503  gdb_124504             CC(C)c1cc(n[nH]1)N       4.05338    0.914800    0.892680   2.1725   82.66 -0.1957  0.0378  0.2335  1419.0330  0.172149 -399.362260 -399.352706 -399.351762 -399.396989  35.662 -1899.496098 -1911.275697 -1922.537601 -1764.680182
124504  gdb_124505                CC(C)c1cc(no1)N       4.12933    0.935550    0.916080   3.0423   79.35 -0.2254  0.0102  0.2357  1380.2668  0.159285 -419.218664 -419.209425 -419.208481 -419.252923  34.387 -1821.659255 -1832.747966 -1843.416874 -1693.285973
124505  gdb_124506             CC(C)c1cc(n[nH]1)O       4.08888    0.915090    0.893650   2.4818   78.19 -0.2143  0.0312  0.2455  1391.0361  0.159837 -419.242643 -419.233412 -419.232468 -419.277188  34.383 -1836.706293 -1847.800024 -1858.468932 -1708.512479
124506  gdb_124507                CC(C)c1cc(no1)O       4.16456    0.935850    0.917220   1.8712   75.04 -0.2457  0.0021  0.2478  1352.8682  0.147043 -439.097426 -439.088530 -439.087586 -439.131467  32.951 -1757.852257 -1768.267651 -1778.343563 -1636.079743
124507  gdb_124508                  CC(C)c1ccnn1C       2.56716    1.346160    1.032390   2.6022   85.21 -0.2269  0.0289  0.2558  1250.7605  0.183111 -383.304262 -383.294672 -383.293728 -383.339170  34.964 -2011.706003 -2024.352192 -2036.207092 -1870.625037
124508  gdb_124509                CC(C)c1cnn(c1)C       3.97483    0.908790    0.886280   2.2593   86.63 -0.2259  0.0266  0.2525  1458.8262  0.182873 -383.303279 -383.293515 -383.292571 -383.338999  35.090 -2011.089161 -2023.626164 -2035.481064 -1870.517733
124509  gdb_124510                CC(C)c1cn(nn1)C       3.74613    1.023510    0.868810   4.0618   82.50 -0.2434  0.0059  0.2492  1402.2253  0.170904 -399.343897 -399.334399 -399.333455 -399.379034  34.133 -1887.973151 -1899.787890 -1911.049794 -1753.413258
124510  gdb_124511                  CC(C)c1cncnn1       3.49972    1.132910    1.052760   2.8610   79.72 -0.2345 -0.0693  0.1652  1219.5270  0.148228 -398.148084 -398.139584 -398.138640 -398.181934  31.041 -1765.441351 -1776.105239 -1786.181151 -1643.444816
124511  gdb_124512                  CC(C)c1cnncn1       3.54221    1.119450    1.044860   3.4604   79.65 -0.2347 -0.0660  0.1687  1224.2043  0.148281 -398.149023 -398.140507 -398.139563 -398.183101  31.007 -1766.030582 -1776.684429 -1786.760341 -1644.177119
124512  gdb_124513                  CC(C)c1cnnn1C       2.58422    1.355270    1.028550   4.9201   81.05 -0.2438  0.0079  0.2517  1232.1755  0.171165 -399.342134 -399.332739 -399.331795 -399.376689  33.999 -1886.866852 -1898.746225 -1910.008129 -1751.941750
124513  gdb_124514                  CC(C)c1cnnnn1       3.58151    1.123360    1.052100   5.3196   75.88 -0.2533 -0.0857  0.1677  1202.2515  0.134591 -414.143159 -414.134513 -414.133569 -414.177395  30.958 -1613.746698 -1623.429789 -1632.912705 -1498.369755
124514  gdb_124515             Cc1c(c[nH]n1)C(C)C       2.46753    1.319350    0.987400   1.8741   84.63 -0.2269  0.0318  0.2587  1286.8750  0.182899 -383.310707 -383.301037 -383.300093 -383.345554  35.756 -2015.750298 -2028.346286 -2040.201186 -1874.631054
124515  gdb_124516               CC(C)c1c[nH]nc1N       2.53986    1.327650    0.991050   1.6805   81.33 -0.1982  0.0369  0.2351  1256.8085  0.172159 -399.359339 -399.349858 -399.348914 -399.393595  35.611 -1897.663145 -1909.488552 -1920.750456 -1762.550417
124516  gdb_124517               CC(C)c1c[nH]nc1O       2.57334    1.372750    0.981250   1.7972   77.35 -0.2143  0.0313  0.2456  1231.7159  0.159973 -419.240361 -419.231248 -419.230303 -419.274222  34.325 -1835.274317 -1846.442095 -1857.110375 -1706.651288
124517  gdb_124518                Cc1c(con1)C(C)C       2.46961    1.327430    0.980090   3.2704   80.50 -0.2488 -0.0002  0.2486  1273.0668  0.169991 -403.162667 -403.153266 -403.152321 -403.197150  34.573 -1935.124804 -1947.001040 -1958.262316 -1800.514711
124518  gdb_124519                  CC(C)c1conc1N       2.54514    1.334350    0.986830   3.4936   77.23 -0.2296  0.0083  0.2379  1241.4942  0.159424 -419.212272 -419.203151 -419.202207 -419.246097  34.248 -1817.648217 -1828.810975 -1839.479883 -1689.002597
124519  gdb_124520                  CC(C)c1conc1O       2.57810    1.371310    0.980110   2.0940   73.40 -0.2532  0.0010  0.2542  1217.4751  0.147230 -439.091873 -439.083089 -439.082144 -439.125659  32.814 -1754.367699 -1764.853375 -1774.928659 -1632.435171
124520  gdb_124521             Cc1nc([nH]n1)C(C)C       3.82205    1.040390    0.866650   2.6611   81.51 -0.2437  0.0219  0.2655  1397.0402  0.171561 -399.381198 -399.371705 -399.370761 -399.416283  34.458 -1911.379864 -1923.197741 -1934.459645 -1776.787341
124521  gdb_124522                Cc1nc(on1)C(C)C       4.04995    0.966070    0.945950   1.6266   78.05 -0.2736 -0.0112  0.2624  1369.0652  0.158438 -419.237439 -419.228059 -419.227115 -419.272394  33.549 -1833.440736 -1844.440969 -1855.109877 -1705.504201
124522  gdb_124523             CC(C)c1[nH]nc(n1)N       3.86919    1.051500    0.874820   2.2276   78.06 -0.2070  0.0263  0.2333  1353.2553  0.161044 -415.432360 -415.423200 -415.422255 -415.466664  34.218 -1794.880308 -1806.017965 -1816.686246 -1666.175074
124523  gdb_124524                CC(C)c1nc(no1)N       4.07918    0.979510    0.954300   1.8285   74.58 -0.2345 -0.0026  0.2319  1324.2709  0.147902 -435.289417 -435.280330 -435.279386 -435.323878  33.284 -1717.453227 -1727.748140 -1737.824052 -1595.584077
124524  gdb_124525             CC(C)c1[nH]nc(n1)O       3.88200    1.053250    0.875250   3.5976   73.55 -0.2290  0.0171  0.2461  1326.8500  0.148801 -435.309997 -435.301166 -435.300222 -435.344070  32.779 -1730.367363 -1740.822918 -1750.898830 -1608.254739
124525  gdb_124526                CC(C)c1nc(no1)O       4.09708    0.979070    0.955400   3.3832   70.27 -0.2599 -0.0143  0.2456  1298.8453  0.135608 -455.164485 -455.155719 -455.154774 -455.198819  31.808 -1651.328212 -1660.936002 -1670.418290 -1536.116932
124526  gdb_124527                  CC(C)c1nccnn1       3.49191    1.171310    1.084170   1.9898   80.27 -0.2329 -0.0697  0.1632  1198.2594  0.148194 -398.150087 -398.141614 -398.140670 -398.184023  31.025 -1766.698251 -1777.379082 -1787.454994 -1644.755682
124527  gdb_124528                  CC(C)c1ncnn1C       2.58598    1.322890    1.088560   3.1813   80.73 -0.2473  0.0164  0.2637  1220.0069  0.171669 -399.370300 -399.360670 -399.359726 -399.406900  33.791 -1904.541271 -1916.273179 -1927.535083 -1770.899424
124528  gdb_124529                  CC(C)c1ncnnn1       3.58445    1.168520    1.091050   2.9759   75.76 -0.2510 -0.0884  0.1627  1174.3779  0.135644 -414.176110 -414.167603 -414.166659 -414.210090  30.490 -1634.423747 -1644.194062 -1653.676978 -1518.886162
124529  gdb_124530                CC(C)c1ccn(n1)C       3.76813    0.952020    0.915690   2.0222   86.78 -0.2291  0.0284  0.2575  1425.1350  0.182624 -383.306622 -383.296756 -383.295812 -383.343742  35.218 -2013.186924 -2025.659920 -2037.514820 -1873.494008
124530  gdb_124531                CC(C)c1ncn(n1)C       3.94574    0.970250    0.943090   2.7784   82.25 -0.2483  0.0149  0.2632  1381.9351  0.171615 -399.371872 -399.362379 -399.361434 -399.406873  33.904 -1905.527715 -1917.345592 -1928.606868 -1770.882481
124531  gdb_124532                CC(C)c1cnn(n1)C       3.91280    0.952890    0.922920   0.3795   82.72 -0.2447  0.0041  0.2488  1400.6014  0.171235 -399.350619 -399.340924 -399.339980 -399.388155  33.957 -1892.191266 -1903.882386 -1915.144290 -1759.136768
124532  gdb_124533                CC(C)c1nnn(n1)C       4.08247    0.971210    0.952060   2.3624   78.66 -0.2736 -0.0171  0.2565  1358.2291  0.159392 -415.393415 -415.384029 -415.383085 -415.428607  33.001 -1770.441970 -1781.437810 -1792.106718 -1642.293964
124533  gdb_124534         CC(C)c1[nH]c(=O)[nH]n1       3.92880    1.038500    0.877020   3.3989   73.97 -0.2192  0.0224  0.2415  1328.6676  0.148400 -435.325444 -435.316402 -435.315457 -435.359625  33.160 -1740.060494 -1750.383645 -1760.458929 -1618.015641
124534  gdb_124535            CC(C)c1n[nH]c(=O)o1       3.89021    1.083480    0.899700   3.1198   70.48 -0.2433  0.0050  0.2483  1286.7564  0.135772 -455.200210 -455.191391 -455.190447 -455.234208  31.882 -1673.745971 -1683.320503 -1692.803419 -1558.323848
124535  gdb_124536             Cc1cc(n[nH]1)C(C)C       3.52750    0.951790    0.900540   2.3968   86.27 -0.2280  0.0294  0.2574  1441.8585  0.182639 -383.314366 -383.304441 -383.303497 -383.350231  35.877 -2018.046354 -2030.482327 -2042.337227 -1877.565914
124536  gdb_124537             Cc1[nH]nc(n1)C(C)C       3.84267    1.034620    0.871700   2.7507   81.68 -0.2450  0.0174  0.2624  1397.3941  0.171192 -399.381236 -399.371489 -399.370545 -399.418519  34.612 -1911.403709 -1923.062199 -1934.324103 -1778.190451
124537  gdb_124538             CC(C)c1cc([nH]n1)N       3.57403    0.959030    0.906030   3.1321   82.59 -0.2029  0.0412  0.2441  1400.4629  0.171824 -399.359435 -399.349769 -399.348825 -399.394230  35.790 -1897.723385 -1909.432703 -1920.694607 -1762.948885
124538  gdb_124539             CC(C)c1nc([nH]n1)N       3.88247    1.046920    0.878550   3.3337   78.08 -0.2207  0.0344  0.2551  1353.8481  0.160647 -415.431024 -415.421718 -415.420774 -415.465331  34.484 -1794.041956 -1805.087997 -1815.756905 -1665.338605
124539  gdb_124540             CC(C)c1cc([nH]n1)O       3.61405    0.957620    0.906270   2.5577   77.91 -0.2149  0.0433  0.2583  1373.9736  0.159368 -419.237725 -419.228352 -419.227408 -419.272245  34.711 -1833.620204 -1844.624829 -1855.293737 -1705.410702
124540  gdb_124541               Cc1c[nH]nc1C(C)C       2.40089    1.302090    1.040610   2.0611   84.95 -0.2281  0.0291  0.2572  1277.4862  0.182894 -383.310556 -383.300753 -383.299809 -383.346474  35.784 -2015.655544 -2028.168074 -2040.022974 -1875.208363
124541  gdb_124542             CC(C)c1c(c[nH]n1)N       2.45691    1.371500    1.018320   2.5749   81.72 -0.1929  0.0335  0.2265  1241.9381  0.171911 -399.353547 -399.343896 -399.342952 -399.388316  35.792 -1894.028612 -1905.747343 -1917.009247 -1759.237797
124542  gdb_124543             CC(C)c1c(c[nH]n1)O       2.48855    1.299080    1.048320   0.5272   77.91 -0.2079  0.0250  0.2330  1227.7356  0.159250 -419.230993 -419.221510 -419.220566 -419.266522  34.758 -1829.395813 -1840.331412 -1851.000320 -1701.819468
124543  gdb_124544             Cc1c(n[nH]n1)C(C)C       2.49584    1.284490    1.046630   0.4995   80.72 -0.2460  0.0043  0.2504  1256.4096  0.171391 -399.356300 -399.346664 -399.345720 -399.392091  34.543 -1895.756145 -1907.484288 -1918.746192 -1761.606643
124544  gdb_124545             CC(C)c1c(n[nH]n1)N       2.56120    1.349500    1.023210   1.3449   77.54 -0.2123  0.0104  0.2227  1222.0378  0.160600 -415.403785 -415.394401 -415.393456 -415.438641  34.440 -1776.949238 -1787.946333 -1798.614614 -1648.590390
124545  gdb_124546             CC(C)c1c(n[nH]n1)O       2.60110    1.282950    1.056820   0.8796   73.77 -0.2302  0.0012  0.2314  1207.4490  0.148271 -435.282647 -435.273553 -435.272609 -435.317520  33.218 -1713.204992 -1723.495512 -1733.571424 -1591.594375
124546  gdb_124547              CC(C)C1=NOC(=N)O1       3.90821    1.092280    0.906520   2.8808   71.94 -0.2506 -0.0059  0.2447  1288.1322  0.134861 -455.148056 -455.139364 -455.138419 -455.181899  31.710 -1641.018866 -1650.673092 -1660.155381 -1525.499479
124547  gdb_124548            CC(C)c1[nH]c(=O)on1       3.97836    1.046510    0.881840   5.7626   70.24 -0.2537  0.0006  0.2543  1307.5245  0.135535 -455.181941 -455.173192 -455.172248 -455.215907  31.885 -1662.282009 -1671.900467 -1681.383383 -1546.839805
124548  gdb_124549               CC(C)c1noc(=O)o1       3.94611    1.088910    0.905510   4.5648   66.75 -0.2832 -0.0147  0.2685  1266.5649  0.122981 -475.055128 -475.046655 -475.045710 -475.088807  30.492 -1594.976648 -1603.879746 -1612.769039 -1486.091914
124549  gdb_124550                Cc1cc(no1)C(C)C       3.62199    0.952640    0.907860   2.9192   82.57 -0.2467  0.0001  0.2468  1419.0887  0.169666 -403.169133 -403.159504 -403.158560 -403.204199  34.772 -1939.182278 -1950.915441 -1962.177345 -1804.938022
124550  gdb_124551                Cc1nc(no1)C(C)C       3.92985    1.037780    0.875140   1.5720   77.92 -0.2751 -0.0128  0.2623  1377.1626  0.158210 -419.237191 -419.227750 -419.226806 -419.272210  33.607 -1833.285114 -1844.247068 -1854.915976 -1705.388739
124551  gdb_124552                CC(C)c1cc(on1)N       3.67850    0.961580    0.915080   3.5099   79.30 -0.2134  0.0193  0.2327  1375.6625  0.158910 -419.218889 -419.209562 -419.208617 -419.253198  34.710 -1821.800444 -1832.833935 -1843.502215 -1693.458538
124552  gdb_124553                CC(C)c1nc(on1)N       3.97554    1.052510    0.884170   2.6576   74.54 -0.2407  0.0114  0.2520  1331.2500  0.147725 -435.291738 -435.282700 -435.281756 -435.325730  33.447 -1718.909676 -1729.235336 -1739.311248 -1596.746224
124553  gdb_124554                  Cc1conc1C(C)C       2.40558    1.373810    1.005200   3.0722   80.78 -0.2489 -0.0004  0.2485  1257.9334  0.169958 -403.162393 -403.152911 -403.151967 -403.197061  34.624 -1934.952867 -1946.778274 -1958.040178 -1800.458863
124554  gdb_124555                CC(C)c1c(con1)N       2.46648    1.384770    1.012310   3.6999   77.72 -0.2142  0.0031  0.2173  1225.5775  0.159074 -419.205307 -419.195998 -419.195054 -419.239465  34.488 -1813.277617 -1824.322403 -1834.991311 -1684.840957
124555  gdb_124556                Cc1c(non1)C(C)C       2.48956    1.358690    1.007190   4.0210   76.89 -0.2870 -0.0319  0.2551  1238.8919  0.157832 -419.191241 -419.181894 -419.180950 -419.225890  33.757 -1804.451075 -1815.472016 -1826.140924 -1676.322523
124556  gdb_124557                CC(C)c1c(non1)N       2.56249    1.371990    1.012330   4.5782   73.82 -0.2444 -0.0241  0.2203  1206.5747  0.147215 -435.239893 -435.230845 -435.229901 -435.273751  33.490 -1686.376472 -1696.695857 -1706.771769 -1564.128933
124557  gdb_124558               CC(C)Cc1ccn[nH]1       3.97558    0.890350    0.837470   2.6436   84.88 -0.2310  0.0248  0.2558  1472.6174  0.183833 -383.306887 -383.297607 -383.296663 -383.341742  34.430 -2013.353214 -2026.193931 -2038.048831 -1872.238990
124558  gdb_124559                  CC(C)Cc1ccno1       4.00433    0.901270    0.864610   2.9771   81.68 -0.2507 -0.0073  0.2434  1435.7450  0.170614 -403.160469 -403.151357 -403.150413 -403.195257  33.422 -1933.745540 -1945.803125 -1957.065029 -1799.326837
124559  gdb_124560               CC(C)Cc1cnn[nH]1       4.07745    0.883360    0.837970   4.8964   80.94 -0.2491  0.0020  0.2510  1452.7031  0.171741 -399.343135 -399.334011 -399.333067 -399.377916  33.394 -1887.494989 -1899.544417 -1910.806321 -1752.711703
124560  gdb_124561                  CC(C)Cc1cnno1       4.15483    0.925560    0.823150   4.1610   78.35 -0.2669 -0.0342  0.2327  1424.6241  0.158243 -419.201526 -419.192490 -419.191546 -419.236220  32.908 -1810.905005 -1822.121101 -1832.790009 -1682.804690
124561  gdb_124562               CC(C)Cc1c[nH]nc1       4.01400    0.864480    0.818800   2.1088   84.45 -0.2321  0.0257  0.2578  1496.7282  0.183787 -383.304088 -383.294794 -383.293850 -383.339023  34.477 -2011.596816 -2024.428748 -2036.283648 -1870.532793
124562  gdb_124563               CC(C)Cc1c[nH]nn1       4.05775    0.888100    0.847040   3.8855   81.00 -0.2487  0.0016  0.2503  1448.5070  0.171609 -399.343457 -399.334322 -399.333377 -399.378321  33.506 -1887.697047 -1899.739572 -1911.000848 -1752.965844
124563  gdb_124564                  CC(C)Cc1cnoc1       4.03741    0.857980    0.817780   3.2504   80.52 -0.2534 -0.0089  0.2445  1482.7455  0.170641 -403.154599 -403.145494 -403.144550 -403.189416  33.392 -1930.062062 -1942.124040 -1953.385944 -1795.661557
124564  gdb_124565                  CC(C)Cc1conn1       4.09148    0.906610    0.811670   3.6504   77.53 -0.2665 -0.0374  0.2291  1443.7327  0.158157 -419.198329 -419.189298 -419.188354 -419.233096  32.906 -1808.898859 -1820.118092 -1830.787000 -1680.844352
124565  gdb_124566               CC(C)Cc1[nH]ncn1       4.12719    0.891590    0.873240   2.9467   80.28 -0.2542  0.0147  0.2690  1429.3010  0.172502 -399.371811 -399.362711 -399.361767 -399.406898  33.117 -1905.489437 -1917.553925 -1928.815829 -1770.898169
124566  gdb_124567                  CC(C)Cc1ncno1       4.13193    0.929590    0.876270   2.1409   76.98 -0.2823 -0.0205  0.2617  1392.6408  0.159168 -419.225692 -419.216677 -419.215732 -419.261152  32.254 -1826.069388 -1837.298661 -1847.966942 -1698.449745
124567  gdb_124568               CC(C)Cc1cc[nH]n1       3.96714    0.900770    0.838560   1.9907   84.84 -0.2378  0.0242  0.2621  1468.6726  0.183648 -383.306742 -383.297437 -383.296493 -383.341861  34.567 -2013.262225 -2026.087254 -2037.942154 -1872.313664
124568  gdb_124569               CC(C)Cc1nc[nH]n1       4.04130    0.937400    0.836730   2.4605   80.67 -0.2546  0.0107  0.2653  1432.4961  0.172416 -399.370278 -399.361221 -399.360277 -399.405036  33.213 -1904.527466 -1916.618936 -1927.880840 -1769.729747
124569  gdb_124570               CC(C)Cc1cn[nH]n1       4.08094    0.892750    0.841280   0.4949   80.51 -0.2573 -0.0026  0.2547  1447.9299  0.172329 -399.348938 -399.339831 -399.338887 -399.383908  33.211 -1891.136423 -1903.196519 -1914.458423 -1756.471737
124570  gdb_124571               CC(C)Cc1n[nH]nn1       4.14224    0.910810    0.868800   1.9156   76.72 -0.2835 -0.0241  0.2594  1404.0076  0.160043 -415.389970 -415.380970 -415.380025 -415.425153  32.289 -1768.280201 -1779.518260 -1790.186541 -1640.126548
124571  gdb_124572                  CC(C)Cc1ccon1       4.01015    0.906670    0.821640   2.7080   80.94 -0.2601 -0.0082  0.2519  1457.0523  0.170610 -403.157414 -403.148317 -403.147373 -403.192295  33.468 -1931.828500 -1943.895498 -1955.157402 -1797.468155
124572  gdb_124573                  CC(C)Cc1ncon1       4.11697    0.901900    0.873640   1.2439   76.53 -0.2879 -0.0226  0.2653  1407.5928  0.159114 -419.224080 -419.215124 -419.214180 -419.258840  32.312 -1825.057843 -1836.324140 -1846.993048 -1696.998944
124573  gdb_124574                  CC(C)Cc1cnon1       4.09556    0.881150    0.843100   3.8359   76.90 -0.2960 -0.0412  0.2548  1435.8539  0.158531 -419.182565 -419.173590 -419.172646 -419.217308  32.540 -1799.006807 -1810.261181 -1820.930089 -1670.937240
124574  gdb_124575                  CC(C)Cc1nnon1       4.12647    0.904810    0.867000   2.9548   73.45 -0.3112 -0.0680  0.2432  1392.4382  0.146046 -435.227862 -435.218913 -435.217969 -435.262798  31.961 -1678.826911 -1689.208420 -1699.284332 -1557.255827
124575  gdb_124576                  CC(C)Cn1cccn1       3.97212    0.960670    0.878550   2.2129   85.05 -0.2374  0.0248  0.2621  1412.4181  0.183660 -383.302795 -383.293614 -383.292670 -383.337640  33.953 -2010.785447 -2023.688287 -2035.543187 -1869.664948
124576  gdb_124577                  CC(C)Cn1ccnn1       4.03991    0.952810    0.889090   4.4531   80.74 -0.2539  0.0028  0.2567  1388.1241  0.171632 -399.339655 -399.330614 -399.329669 -399.374380  33.001 -1885.311257 -1897.412768 -1908.674045 -1750.492831
124577  gdb_124578                  CC(C)Cn1cncn1       4.09207    0.939100    0.901720   3.2381   80.12 -0.2597  0.0110  0.2707  1385.1935  0.172483 -399.365604 -399.356622 -399.355678 -399.400218  32.611 -1901.594488 -1913.733023 -1924.994927 -1766.706409
124578  gdb_124579                  CC(C)Cn1cnnc1       4.08489    0.927210    0.867710   6.1796   79.54 -0.2468  0.0190  0.2658  1406.6088  0.171879 -399.352737 -399.343696 -399.342752 -399.387390  32.961 -1893.520330 -1905.621841 -1916.883745 -1758.656723
124579  gdb_124580                  CC(C)Cn1cnnn1       4.15357    0.952640    0.880870   5.9236   76.42 -0.2797 -0.0123  0.2674  1370.5194  0.159619 -415.381134 -415.372185 -415.371240 -415.415971  32.041 -1762.735532 -1774.005594 -1784.673874 -1634.364761
124580  gdb_124581                  CC(C)Cn1nccn1       4.02927    0.971120    0.912030   0.6704   81.25 -0.2554  0.0007  0.2560  1370.8299  0.172224 -399.347230 -399.338213 -399.337268 -399.382137  32.699 -1890.064638 -1902.181209 -1913.442486 -1755.360419
124581  gdb_124582                  CC(C)Cn1ncnn1       4.11197    0.978410    0.892170   3.0184   77.10 -0.2867 -0.0222  0.2645  1357.4399  0.160165 -415.386431 -415.377548 -415.376604 -415.421264  31.761 -1766.059447 -1777.370924 -1788.039832 -1637.686166
124582  gdb_124583                  CC(C)Cn1nnnn1       4.19863    0.968610    0.904160   5.1354   73.20 -0.3153 -0.0428  0.2726  1334.5341  0.147353 -431.408240 -431.399418 -431.398474 -431.443057  31.133 -1631.140620 -1641.601195 -1651.677107 -1509.134672
124583  gdb_124584                Cc1cnn(c1)C(C)C       3.43724    0.998960    0.937140   2.2376   86.31 -0.2241  0.0321  0.2562  1400.5339  0.182557 -383.308753 -383.298958 -383.298014 -383.345224  35.243 -2014.524146 -2027.041695 -2038.896595 -1874.423976
124584  gdb_124585                Cc1cn(nn1)C(C)C       3.63262    0.993040    0.946130   4.3804   82.25 -0.2408  0.0104  0.2512  1376.0110  0.170442 -399.349379 -399.339736 -399.338792 -399.385205  34.355 -1891.413155 -1903.136906 -1914.398810 -1757.285616
124585  gdb_124586                CC(C)n1cc(cn1)N       3.50596    1.002790    0.941190   2.5166   83.06 -0.1897  0.0337  0.2235  1361.7656  0.171741 -399.351531 -399.341985 -399.341041 -399.386823  35.146 -1892.763554 -1904.548173 -1915.810077 -1758.300926
124586  gdb_124587                CC(C)n1cc(nn1)N       3.71477    0.998760    0.952420   4.1589   79.03 -0.2057  0.0115  0.2173  1335.4186  0.159966 -415.396146 -415.386918 -415.385974 -415.430567  34.039 -1772.155697 -1783.250684 -1793.919592 -1643.523882
124587  gdb_124588                CC(C)n1cc(cn1)O       3.53300    1.000690    0.940280   3.4863   78.59 -0.2067  0.0285  0.2352  1336.2896  0.159197 -419.227910 -419.218642 -419.217698 -419.262910  34.128 -1827.461203 -1838.531717 -1849.200625 -1699.552906
124588  gdb_124589                CC(C)n1cc(nn1)O       3.75065    0.999440    0.954240   3.3015   74.67 -0.2238  0.0042  0.2280  1308.4871  0.147701 -435.275910 -435.267052 -435.266108 -435.310012  32.724 -1708.977463 -1719.416076 -1729.491988 -1586.883037
124589  gdb_124590                Cc1ccn(n1)C(C)C       3.74598    0.974870    0.936570   1.9761   86.55 -0.2263  0.0334  0.2597  1404.3297  0.182412 -383.311703 -383.301982 -383.301038 -383.348472  35.355 -2016.375297 -2028.939282 -2040.794182 -1876.462126
124590  gdb_124591                CC(C)n1ccc(n1)N       3.75163    1.047570    0.908380   1.7204   83.20 -0.1935  0.0367  0.2302  1352.4505  0.172062 -399.359783 -399.350490 -399.349546 -399.394337  34.971 -1897.941759 -1909.885137 -1921.147041 -1763.016028
124591  gdb_124592                CC(C)n1ccc(n1)O       3.77275    1.050460    0.907270   2.4771   78.57 -0.2111  0.0300  0.2410  1325.6073  0.159835 -419.239918 -419.230995 -419.230051 -419.274006  33.636 -1834.996331 -1846.283335 -1856.952243 -1706.515746
124592  gdb_124593                Cc1ncn(n1)C(C)C       3.84369    1.056730    0.902650   2.9561   81.71 -0.2457  0.0190  0.2647  1364.9368  0.171428 -399.376381 -399.367003 -399.366059 -399.411223  33.956 -1908.357153 -1920.247193 -1931.509098 -1773.612145
124593  gdb_124594                CC(C)n1cnc(n1)N       3.91101    1.069720    0.907580   2.4147   78.43 -0.2070  0.0238  0.2308  1322.6536  0.161036 -415.427513 -415.418535 -415.417591 -415.461412  33.605 -1791.838772 -1803.090636 -1813.759544 -1662.879397
124594  gdb_124595                CC(C)n1cnc(n1)O       3.96329    1.068690    0.907400   3.2153   73.88 -0.2295  0.0149  0.2444  1298.1136  0.148752 -435.305348 -435.296688 -435.295744 -435.339057  32.195 -1727.450073 -1738.012932 -1748.088844 -1605.109036
124595  gdb_124596              CC(C)n1cn[nH]c1=O       2.66304    1.340620    1.108170   2.8212   72.82 -0.2197  0.0179  0.2376  1162.6855  0.148569 -435.318668 -435.309801 -435.308856 -435.352864  32.381 -1735.808493 -1746.241458 -1756.316742 -1613.773053
124596  gdb_124597                CC(C)N1C=NOC1=N       2.67803    1.330580    1.104180   3.7668   74.36 -0.2205  0.0029  0.2234  1168.0133  0.147416 -435.267164 -435.258305 -435.257360 -435.301946  32.442 -1703.489270 -1713.927254 -1724.002539 -1581.821550
124597  gdb_124598                 CC(C)n1cnoc1=O       2.70753    1.331130    1.109540   5.5181   69.25 -0.2517 -0.0063  0.2455  1148.2767  0.135635 -455.174204 -455.165609 -455.164665 -455.208301  31.111 -1657.426972 -1667.142066 -1676.624982 -1542.066972
124598  gdb_124599                Cc1cnn(n1)C(C)C       3.90263    0.991160    0.961190   0.3256   82.77 -0.2420  0.0088  0.2508  1365.6647  0.171092 -399.357154 -399.347603 -399.346659 -399.392814  34.068 -1896.292037 -1908.073519 -1919.335423 -1762.060332
124599  gdb_124600                CC(C)n1ncc(n1)N       3.95179    1.008330    0.960170   1.1709   79.53 -0.2080  0.0121  0.2202  1323.8689  0.160489 -415.404068 -415.394872 -415.393928 -415.438986  33.817 -1777.126823 -1788.241890 -1798.910798 -1648.806880
124600  gdb_124601                CC(C)n1ncc(n1)O       3.98344    0.998520    0.967200   1.6506   75.04 -0.2266  0.0048  0.2314  1298.4790  0.148155 -435.282595 -435.273731 -435.272787 -435.317366  32.531 -1713.172361 -1723.607208 -1733.683120 -1591.497738
124601  gdb_124602                  Cc1ccnn1C(C)C       2.44229    1.392740    1.107250   2.4442   85.44 -0.2262  0.0289  0.2551  1221.3273  0.182992 -383.310974 -383.301501 -383.300557 -383.345469  35.078 -2015.917843 -2028.637451 -2040.492351 -1874.577716
124602  gdb_124603                CC(C)n1c(ccn1)N       2.50274    1.401420    1.113670   2.9813   81.89 -0.2060  0.0382  0.2442  1191.8591  0.172061 -399.356664 -399.347284 -399.346339 -399.391076  34.870 -1895.984558 -1907.873344 -1919.134620 -1760.969722
124603  gdb_124604                CC(C)n1c(ccn1)O       2.54180    1.397560    1.122720   2.5419   77.88 -0.2130  0.0424  0.2554  1170.4899  0.159430 -419.235652 -419.226451 -419.225507 -419.269948  34.019 -1832.319377 -1843.431934 -1854.100842 -1703.969314
124604  gdb_124605                  Cc1ncnn1C(C)C       2.52820    1.379070    1.115930   3.3283   80.59 -0.2473  0.0165  0.2638  1198.0206  0.171623 -399.376729 -399.367395 -399.366451 -399.411206  33.867 -1908.575526 -1920.493177 -1931.755081 -1773.601478
124605  gdb_124606                CC(C)n1c(ncn1)N       2.60526    1.381040    1.121920   3.4934   77.12 -0.2218  0.0299  0.2517  1169.5887  0.160966 -415.426639 -415.417529 -415.416585 -415.460862  33.539 -1791.290329 -1802.459362 -1813.128270 -1662.534267
124606  gdb_124607                CC(C)n1c(ncn1)O       2.64481    1.379430    1.130510   2.2535   73.12 -0.2360  0.0303  0.2663  1148.6078  0.148674 -435.307576 -435.298789 -435.297845 -435.341480  32.281 -1728.848163 -1739.331329 -1749.407241 -1606.629490
124607  gdb_124608            CC(C)n1c(=O)[nH]cn1       2.66288    1.369490    1.127150   2.4874   73.70 -0.2170  0.0173  0.2343  1151.2337  0.148430 -435.320742 -435.311904 -435.310960 -435.354747  32.404 -1737.109947 -1747.561109 -1757.637021 -1614.954652
124608  gdb_124609                CC(C)N1N=COC1=N       2.69850    1.356580    1.124840   1.4862   74.96 -0.2099  0.0048  0.2147  1155.3318  0.147478 -435.283341 -435.274447 -435.273503 -435.317913  32.485 -1713.640483 -1724.056505 -1734.132417 -1591.840986
124609  gdb_124610               CC(C)n1c(=O)ocn1       2.72379    1.358570    1.130670   2.7900   69.74 -0.2406 -0.0022  0.2385  1134.8226  0.135873 -455.192749 -455.184157 -455.183213 -455.226684  31.058 -1669.064126 -1678.781103 -1688.264019 -1553.602470
124610  gdb_124611                Cc1nnn(n1)C(C)C       4.06590    0.994950    0.972060   2.6055   78.32 -0.2702 -0.0127  0.2576  1338.5397  0.158927 -415.398974 -415.389480 -415.388536 -415.435152  33.183 -1773.930292 -1784.858362 -1795.527270 -1646.401011
124611  gdb_124612                CC(C)n1nc(nn1)N       4.06507    1.068270    0.939490   2.4947   75.16 -0.2280 -0.0089  0.2191  1289.8577  0.148565 -431.448996 -431.440008 -431.439064 -431.483672  32.840 -1656.715376 -1667.071785 -1677.147697 -1534.620950
124612  gdb_124613                CC(C)n1nc(nn1)O       4.11284    1.067960    0.939290   1.8131   70.73 -0.2547 -0.0190  0.2357  1265.2106  0.136321 -451.325275 -451.316636 -451.315691 -451.359535  31.362 -1591.350274 -1601.037130 -1610.519419 -1475.732368
124613  gdb_124614                  Cc1cnnn1C(C)C       2.45718    1.393620    1.111510   4.7613   81.16 -0.2421  0.0078  0.2499  1202.2259  0.170973 -399.348114 -399.338753 -399.337809 -399.382680  34.119 -1890.619356 -1902.520064 -1913.781968 -1755.701156
124614  gdb_124615                CC(C)n1c(cnn1)N       2.51852    1.408320    1.114760   5.0721   77.79 -0.2209  0.0160  0.2369  1172.2282  0.159939 -415.393033 -415.383733 -415.382789 -415.427675  33.965 -1770.202261 -1781.252067 -1791.920975 -1641.709126
124615  gdb_124616                CC(C)n1c(cnn1)O       2.55522    1.398790    1.126870   4.3854   73.90 -0.2304  0.0161  0.2465  1151.3390  0.147417 -435.270385 -435.261338 -435.260394 -435.304691  33.010 -1705.510476 -1715.830489 -1725.906401 -1583.544062
124616  gdb_124617                CC(C)N1N=NNC1=N       2.64550    1.377190    1.129950   0.9086   75.23 -0.2129 -0.0135  0.1994  1150.9266  0.147625 -431.428423 -431.419286 -431.418342 -431.463124  33.153 -1643.805634 -1654.068543 -1664.144455 -1521.726895
124617  gdb_124618            CC(C)n1c(=O)[nH]nn1       2.67752    1.371870    1.132180   0.8196   70.13 -0.2465 -0.0212  0.2253  1132.7891  0.136167 -451.338563 -451.329843 -451.328899 -451.372582  31.487 -1599.688613 -1609.324642 -1618.807558 -1483.919478
124618  gdb_124619                CC(C)N1N=NOC1=N       2.69321    1.362250    1.128720   2.3697   71.72 -0.2419 -0.0390  0.2029  1138.1935  0.134806 -451.291565 -451.282763 -451.281819 -451.326083  31.831 -1570.196945 -1579.781518 -1589.264434 -1454.740937
124619  gdb_124620               CC(C)n1c(=O)onn1       2.72383    1.361700    1.133720   3.8978   66.58 -0.2779 -0.0489  0.2289  1118.7078  0.123028 -471.196892 -471.188357 -471.187412 -471.230879  30.480 -1523.059724 -1531.923289 -1540.812581 -1414.008073
124620  gdb_124621              CC(C)N=c1[nH]cno1       3.67869    1.071100    1.013690   3.2508   76.20 -0.2195  0.0014  0.2209  1250.5342  0.147169 -435.257645 -435.248699 -435.247755 -435.291487  32.891 -1697.516011 -1707.899403 -1717.975315 -1575.258433
124621  gdb_124622           CC(C)N=c1[nH]nn[nH]1       4.35503    0.921810    0.850120   1.2625   76.91 -0.2140 -0.0179  0.1961  1393.7541  0.147014 -431.419512 -431.410139 -431.409195 -431.454380  33.520 -1638.213901 -1648.328719 -1658.404631 -1516.239957
124622  gdb_124623                 CC(C)N=c1ocno1       4.26484    0.906460    0.891460   1.1606   73.33 -0.2468 -0.0156  0.2312  1376.4060  0.134471 -455.130543 -455.121759 -455.120814 -455.166035  31.377 -1630.029301 -1639.625796 -1649.108085 -1515.544677
124623  gdb_124624                 CC(C)N=c1onno1       4.34970    0.898280    0.887910   1.6781   70.09 -0.2725 -0.0675  0.2050  1361.4298  0.121483 -471.135588 -471.126843 -471.125899 -471.170387  30.932 -1484.590913 -1493.322700 -1502.212620 -1376.048798
124624  gdb_124625               CC(C)Nc1ccn[nH]1       4.26488    0.904720    0.826450   3.6941   82.42 -0.1932  0.0440  0.2372  1451.3478  0.172126 -399.349807 -399.340550 -399.339606 -399.384114  34.626 -1891.681729 -1903.647698 -1914.909602 -1756.601004
124625  gdb_124626                  CC(C)Nc1ccno1       4.23013    0.944550    0.871690   3.9512   80.16 -0.2040  0.0188  0.2228  1392.3285  0.159022 -419.209064 -419.199989 -419.199044 -419.243460  33.567 -1815.635168 -1826.826791 -1837.495072 -1687.347856
124626  gdb_124627               CC(C)Nc1cnn[nH]1       4.32712    0.905940    0.828570   5.8615   78.77 -0.2092  0.0187  0.2279  1427.4604  0.159960 -415.385864 -415.376778 -415.375834 -415.420085  33.633 -1765.703649 -1776.887742 -1787.556650 -1636.946333
124627  gdb_124628                  CC(C)Nc1cnno1       4.37005    0.924150    0.851500   5.4043   77.44 -0.2184 -0.0098  0.2086  1390.6774  0.145991 -435.253230 -435.243935 -435.242991 -435.287845  33.703 -1694.745559 -1704.909950 -1714.985862 -1572.973045
124628  gdb_124629               CC(C)Nc1c[nH]nc1       4.21632    0.887950    0.841930   2.6109   82.20 -0.1860  0.0306  0.2166  1448.7181  0.172227 -399.344186 -399.334970 -399.334026 -399.378919  34.452 -1888.154501 -1900.146198 -1911.408102 -1753.341095
124629  gdb_124630               CC(C)Nc1c[nH]nn1       4.31749    0.902360    0.846220   4.0651   78.66 -0.1992  0.0071  0.2063  1420.3991  0.160108 -415.388326 -415.379294 -415.378350 -415.422705  33.433 -1767.248577 -1778.466555 -1789.135463 -1638.590406
124630  gdb_124631                  CC(C)Nc1cnoc1       4.28759    0.888820    0.815650   4.1991   78.23 -0.2058 -0.0021  0.2036  1447.4445  0.159086 -419.195683 -419.186705 -419.185761 -419.229847  33.380 -1807.238470 -1818.490962 -1829.159870 -1678.805576
124631  gdb_124632                  CC(C)Nc1conn1       4.33383    0.901250    0.836320   4.5295   74.99 -0.2162 -0.0304  0.1858  1410.0967  0.146721 -435.242651 -435.233746 -435.232802 -435.276901  32.674 -1688.107142 -1698.516261 -1708.592173 -1566.105587
124632  gdb_124633               CC(C)Nc1[nH]ncn1       4.29101    0.934760    0.871440   4.2654   77.92 -0.2119  0.0369  0.2489  1390.8227  0.160935 -415.419751 -415.410707 -415.409762 -415.454100  33.220 -1786.968047 -1798.178495 -1808.846776 -1658.291051
124633  gdb_124634                  CC(C)Nc1ncno1       4.31327    0.958070    0.879660   3.5768   75.22 -0.2303  0.0096  0.2398  1362.7370  0.147928 -435.280551 -435.271675 -435.270730 -435.314903  32.207 -1711.889733 -1722.317050 -1732.392334 -1589.952184
124634  gdb_124635               CC(C)Nc1cc[nH]n1       4.20335    0.904230    0.860140   1.4879   82.43 -0.1892  0.0348  0.2241  1432.6511  0.172265 -399.353145 -399.343964 -399.343020 -399.387576  34.446 -1893.776354 -1905.790014 -1917.051918 -1758.773440
124635  gdb_124636               CC(C)Nc1nc[nH]n1       4.29569    0.942370    0.866930   1.5680   78.23 -0.2005  0.0218  0.2224  1392.8767  0.160893 -415.421282 -415.412280 -415.411336 -415.455407  33.294 -1787.928763 -1799.165567 -1809.834475 -1659.111206
124636  gdb_124637               CC(C)Nc1cn[nH]n1       4.29227    0.906740    0.854830   1.5757   78.31 -0.2042  0.0076  0.2119  1412.7652  0.160771 -415.394696 -415.385666 -415.384722 -415.429098  33.223 -1771.245809 -1782.465042 -1793.133950 -1642.602071
124637  gdb_124638               CC(C)Nc1n[nH]nn1       4.36274    0.941320    0.873670   2.0768   74.78 -0.2203 -0.0157  0.2046  1368.3080  0.148793 -431.439079 -431.430235 -431.429291 -431.473258  32.207 -1650.492370 -1660.939139 -1671.015051 -1528.086071
124638  gdb_124639                  CC(C)Nc1ccon1       4.24729    0.896600    0.853600   3.3396   78.59 -0.2168  0.0047  0.2215  1421.8723  0.159294 -419.205581 -419.196631 -419.195687 -419.239959  33.192 -1813.449554 -1824.719616 -1835.388524 -1685.150947
124639  gdb_124640                  CC(C)Nc1ncon1       4.34764    0.936750    0.856650   1.7813   74.46 -0.2269 -0.0082  0.2186  1384.4317  0.147896 -435.276002 -435.267172 -435.266227 -435.310100  32.220 -1709.035194 -1719.491377 -1729.566661 -1586.938258
124640  gdb_124641                  CC(C)Nc1cnon1       4.28296    0.898090    0.851100   4.9008   74.85 -0.2330 -0.0307  0.2023  1403.2674  0.147152 -435.229287 -435.220433 -435.219489 -435.263664  32.329 -1679.721111 -1690.162234 -1700.238146 -1557.799250
124641  gdb_124642                  CC(C)Nc1nnon1       4.41418    0.928870    0.850760   4.1818   71.35 -0.2450 -0.0555  0.1895  1372.0930  0.134871 -451.278330 -451.269522 -451.268577 -451.312522  31.781 -1561.891864 -1571.472671 -1580.954960 -1446.231287
124642  gdb_124643               CC(C)Oc1ccn[nH]1       4.11312    0.981740    0.861210   2.9280   78.13 -0.2287  0.0296  0.2584  1379.3458  0.159483 -419.226330 -419.217300 -419.216356 -419.261238  33.134 -1826.469739 -1837.689599 -1848.358507 -1698.503711
124643  gdb_124644                  CC(C)Oc1ccno1       4.27410    0.998280    0.896490   2.5607   75.71 -0.2251  0.0104  0.2355  1336.7928  0.146611 -439.085585 -439.076802 -439.075858 -439.119759  32.153 -1750.421923 -1760.908226 -1770.984138 -1628.732867
124644  gdb_124645                  CC(C)Oc1cnno1       4.41490    0.976910    0.882150   4.2534   72.93 -0.2403 -0.0215  0.2187  1330.2389  0.133484 -455.127644 -455.118638 -455.117694 -455.161946  32.284 -1628.210152 -1637.667341 -1647.150257 -1512.978792
124645  gdb_124646               CC(C)Oc1c[nH]nc1       4.27306    0.938790    0.850510   1.2660   78.23 -0.2053  0.0251  0.2304  1401.3348  0.159685 -419.222249 -419.213268 -419.212324 -419.256548  33.282 -1823.908874 -1835.159483 -1845.828391 -1695.560693
124646  gdb_124647               CC(C)Oc1c[nH]nn1       4.33652    0.976720    0.879230   2.6595   75.06 -0.2208  0.0002  0.2210  1350.7575  0.147732 -435.266968 -435.258210 -435.257265 -435.301042  32.150 -1703.366278 -1713.867641 -1723.942926 -1581.254282
124647  gdb_124648                  CC(C)Oc1cnoc1       4.31034    0.932980    0.841040   4.0011   74.21 -0.2293 -0.0077  0.2216  1392.4330  0.146568 -439.072493 -439.063757 -439.062813 -439.106458  32.118 -1742.206575 -1752.722371 -1762.798283 -1620.386370
124648  gdb_124649                  CC(C)Oc1conn1       4.35450    0.968400    0.877050   3.0510   71.52 -0.2384 -0.0386  0.1999  1337.7924  0.134164 -455.119431 -455.110733 -455.109789 -455.153759  31.452 -1623.056421 -1632.706882 -1642.189798 -1507.841376
124649  gdb_124650                  CC(C)Oc1ncno1       4.35677    1.018830    0.915950   2.7661   70.79 -0.2589 -0.0028  0.2561  1298.2527  0.135406 -455.152604 -455.144054 -455.143110 -455.186478  30.798 -1643.872777 -1653.616109 -1663.099025 -1528.372843
124650  gdb_124651               CC(C)Oc1cc[nH]n1       4.24718    0.977200    0.876220   1.6940   78.47 -0.2120  0.0307  0.2427  1374.5520  0.159658 -419.233538 -419.224554 -419.223610 -419.267554  33.413 -1830.992823 -1842.241550 -1852.910458 -1702.467058
124651  gdb_124652               CC(C)Oc1nc[nH]n1       4.32716    0.998190    0.896350   2.8856   74.04 -0.2300  0.0141  0.2441  1334.0434  0.148474 -435.297487 -435.288785 -435.287841 -435.331299  31.885 -1722.517225 -1733.053729 -1743.129641 -1600.240821
124652  gdb_124653               CC(C)Oc1cn[nH]n1       4.37003    0.970740    0.874240   1.5133   74.28 -0.2288  0.0024  0.2311  1354.9922  0.148248 -435.273605 -435.264809 -435.263865 -435.307607  32.083 -1707.531055 -1718.008573 -1728.084485 -1585.373878
124653  gdb_124654               CC(C)Oc1n[nH]nn1       4.40602    0.998730    0.899890   0.4578   70.67 -0.2520 -0.0245  0.2275  1310.8328  0.136330 -451.314627 -451.306079 -451.305135 -451.348514  30.803 -1584.668558 -1594.412518 -1603.895434 -1468.816591
124654  gdb_124655                  CC(C)Oc1ccon1       4.28968    0.973690    0.873820   1.6420   74.74 -0.2461  0.0002  0.2463  1359.7590  0.146804 -439.085016 -439.076332 -439.075388 -439.118816  32.043 -1750.064870 -1760.613296 -1770.689208 -1628.141126
124655  gdb_124656                  CC(C)Oc1ncon1       4.37603    0.992900    0.892110   0.6689   70.33 -0.2614 -0.0178  0.2436  1321.1974  0.135461 -455.150487 -455.141986 -455.141042 -455.184213  30.741 -1642.544341 -1652.318421 -1661.801337 -1526.951535
124656  gdb_124657                  CC(C)Oc1cnon1       4.38475    0.964430    0.867910   3.5982   70.94 -0.2638 -0.0363  0.2275  1345.9423  0.134632 -455.107633 -455.099049 -455.098105 -455.141472  31.160 -1615.653070 -1625.375067 -1634.857983 -1500.131173
124657  gdb_124658                  CC(C)Oc1nnon1       4.43705    0.984570    0.885840   3.7800   67.26 -0.2809 -0.0650  0.2159  1309.1017  0.122325 -471.151682 -471.143188 -471.142244 -471.185514  30.387 -1494.690042 -1503.579335 -1512.469255 -1385.541127
124658  gdb_124659               CC(C=O)C1=CC=NN1       3.24862    1.122330    0.914960   2.3266   75.85 -0.2394 -0.0340  0.2054  1258.7945  0.136596 -418.038371 -418.029776 -418.028832 -418.073117  30.708 -1708.866394 -1718.582116 -1728.065032 -1594.169672
124659  gdb_124660               CC(C=O)C1=CC=NO1       3.37109    1.067460    0.974810   2.3077   72.53 -0.2517 -0.0433  0.2084  1232.7887  0.123235 -437.891638 -437.883131 -437.882186 -437.926176  29.825 -1629.061055 -1637.943445 -1646.832737 -1520.971374
124660  gdb_124661               CC(C=O)C1=CN=NN1       3.08153    1.303740    0.989130   5.7900   70.62 -0.2526 -0.0531  0.1995  1161.4021  0.124797 -434.078329 -434.070091 -434.069147 -434.112451  29.260 -1585.336228 -1594.386790 -1603.276710 -1476.625313
124661  gdb_124662               CC(C=O)C1=CN=NO1       3.47586    1.048630    0.968680   2.6786   69.09 -0.2645 -0.0582  0.2063  1219.4066  0.110623 -453.932455 -453.923958 -453.923013 -453.966913  29.447 -1506.069918 -1514.069403 -1522.365699 -1404.307411
124662  gdb_124663               CC(C=O)C1=CNN=C1       3.13488    1.117910    0.908460   1.6868   75.14 -0.2364 -0.0207  0.2157  1267.0672  0.136606 -418.037918 -418.029307 -418.028363 -418.072933  30.698 -1708.582133 -1718.287814 -1727.770730 -1594.054210
124663  gdb_124664               CC(C=O)C1=CNN=N1       3.65768    1.045180    0.956080   3.9312   70.85 -0.2459 -0.0247  0.2212  1234.9657  0.124309 -434.077805 -434.069362 -434.068418 -434.112613  29.701 -1585.007413 -1593.929336 -1602.819256 -1476.726970
124664  gdb_124665               CC(C=O)C1=CON=C1       3.16159    1.116910    0.896200   3.2584   71.00 -0.2552 -0.0401  0.2150  1256.7967  0.123331 -437.886799 -437.878354 -437.877410 -437.921477  29.709 -1626.024539 -1634.945834 -1643.835754 -1518.022710
124665  gdb_124666               CC(C=O)C1=CON=N1       3.68821    1.052180    0.928140   2.6219   67.17 -0.2595 -0.0499  0.2096  1229.1543  0.110691 -453.931441 -453.923079 -453.922135 -453.965778  29.204 -1505.433624 -1513.517823 -1521.814747 -1403.595188
124666  gdb_124667               CC(C=O)C1=NC=NN1       3.68114    1.091630    0.960420   2.0990   70.34 -0.2554 -0.0375  0.2179  1215.7408  0.125162 -434.104536 -434.096170 -434.095226 -434.139044  29.386 -1601.781356 -1610.751597 -1619.641517 -1493.312660
124667  gdb_124668               CC(C=O)C1=NC=NO1       3.54606    1.062570    0.994900   1.6627   67.76 -0.2682 -0.0530  0.2152  1204.1636  0.111723 -453.955212 -453.946846 -453.945902 -453.989799  28.681 -1520.350141 -1528.431829 -1536.728753 -1418.668582
124668  gdb_124669               CC(C=O)C1=NNC=C1       3.28829    1.054690    0.949590   4.4892   75.28 -0.2369 -0.0187  0.2182  1267.8916  0.136326 -418.040056 -418.031398 -418.030453 -418.074853  30.885 -1709.923747 -1719.599936 -1729.082224 -1595.259027
124669  gdb_124670               CC(C=O)C1=NNC=N1       3.35124    1.101930    0.966770   4.8578   70.95 -0.2444 -0.0253  0.2191  1224.1458  0.124898 -434.103289 -434.094784 -434.093839 -434.138432  29.601 -1600.998852 -1609.881870 -1618.771162 -1492.928625
124670  gdb_124671               CC(C=O)C1=NNN=C1       3.35633    1.068010    0.937840   2.4156   70.95 -0.2501 -0.0295  0.2206  1246.7791  0.124874 -434.080769 -434.072265 -434.071321 -434.115926  29.569 -1586.867350 -1595.750994 -1604.640914 -1478.805907
124671  gdb_124672               CC(C=O)C1=NOC=C1       3.68143    1.004800    0.984000   1.9764   70.92 -0.2594 -0.0407  0.2187  1238.5372  0.123196 -437.892030 -437.883594 -437.882650 -437.926427  29.739 -1629.307038 -1638.233981 -1647.123901 -1521.128879
124672  gdb_124673               CC(C=O)C1=NOC=N1       3.46903    1.136120    0.915980   1.9894   66.83 -0.2612 -0.0467  0.2145  1216.5525  0.111648 -453.954173 -453.945813 -453.944869 -453.989376  28.673 -1519.698159 -1527.783612 -1536.080536 -1418.403146
124673  gdb_124674               CC(C=O)C1=NON=C1       3.71128    1.002490    0.982490   1.8106   67.09 -0.2718 -0.0639  0.2079  1222.0652  0.111059 -453.914674 -453.906336 -453.905391 -453.949253  28.834 -1494.912181 -1503.011439 -1511.307736 -1393.225602
124674  gdb_124675               CC(C=O)C1=NON=N1       3.42561    1.095020    0.948240   2.3581   64.18 -0.2743 -0.0840  0.1904  1200.1514  0.098543 -469.956550 -469.948189 -469.947245 -469.991978  28.352 -1372.585576 -1379.781222 -1387.485150 -1277.809127
124675  gdb_124676               CC(C=O)N1C=CC=N1       3.74247    1.042170    1.016410   1.3742   75.29 -0.2473 -0.0391  0.2082  1225.6282  0.136011 -418.035912 -418.027399 -418.026454 -418.070422  30.305 -1707.323350 -1717.090527 -1726.572816 -1592.478535
124676  gdb_124677               CC(C=O)N1C=CN=N1       3.86154    1.039530    1.006450   2.4846   71.19 -0.2658 -0.0504  0.2154  1207.8576  0.123875 -434.071901 -434.063519 -434.062575 -434.106216  29.383 -1581.302600 -1590.262801 -1599.152721 -1472.712795
124677  gdb_124678               CC(C=O)N1C=NC=N1       3.82634    1.041680    1.013130   1.4367   70.46 -0.2654 -0.0486  0.2168  1205.3974  0.124615 -434.096510 -434.088110 -434.087166 -434.131679  29.053 -1596.744969 -1605.693875 -1614.583795 -1488.691056
124678  gdb_124679               CC(C=O)N1C=NN=C1       3.86964    1.027590    0.982580   4.3180   70.04 -0.2586 -0.0575  0.2010  1218.5863  0.123980 -434.083847 -434.075400 -434.074455 -434.118308  29.428 -1588.798822 -1597.718235 -1606.607528 -1480.300634
124679  gdb_124680               CC(C=O)N1C=NN=N1       3.92529    1.036920    1.002270   3.6627   66.75 -0.2845 -0.0620  0.2224  1190.9276  0.111813 -450.111603 -450.103310 -450.102365 -450.146096  28.441 -1457.611791 -1465.738660 -1474.034956 -1355.511056
124680  gdb_124681               CC(C=O)N1N=CC=N1       3.90629    1.078350    1.017840   2.0721   71.50 -0.2601 -0.0380  0.2220  1191.7747  0.124534 -434.079902 -434.071583 -434.070639 -434.114151  29.082 -1586.323299 -1595.323033 -1604.212953 -1477.692079
124681  gdb_124682               CC(C=O)N1N=CN=N1       3.99236    1.088300    1.008510   2.5505   67.35 -0.2777 -0.0493  0.2284  1171.8236  0.112389 -450.117465 -450.109265 -450.108321 -450.151686  28.168 -1461.290248 -1469.475476 -1477.772400 -1359.018832
124682  gdb_124683               CC(C=O)N1N=NN=N1       4.05869    1.073150    1.009740   3.0944   63.62 -0.2918 -0.0632  0.2286  1157.3127  0.099517 -466.137706 -466.129564 -466.128620 -466.171895  27.566 -1325.387487 -1332.719929 -1340.423857 -1229.473364
124683  gdb_124684                CC(CO)C1=CC=NN1       3.82931    0.922210    0.883210   2.4568   77.51 -0.2334  0.0251  0.2584  1373.9139  0.160500 -419.226551 -419.217388 -419.216443 -419.261357  33.260 -1826.608418 -1837.744820 -1848.413101 -1698.578384
124684  gdb_124685                CC(CO)C1=CC=NO1       3.87154    0.933050    0.916130   2.2913   74.38 -0.2532 -0.0082  0.2451  1336.3111  0.147292 -439.080295 -439.071299 -439.070355 -439.114781  32.267 -1747.102400 -1757.455044 -1767.530956 -1625.609128
124685  gdb_124686                CC(CO)C1=CN=NN1       2.70681    1.332440    0.931040   6.0957   73.40 -0.2438  0.0111  0.2548  1230.6914  0.148991 -435.267719 -435.259076 -435.258132 -435.301346  31.795 -1703.837537 -1714.411064 -1724.486976 -1581.445044
124686  gdb_124687                CC(CO)C1=CN=NO1       3.96709    0.928080    0.906440   3.5358   70.90 -0.2699 -0.0358  0.2341  1320.2301  0.134729 -455.122132 -455.113145 -455.112201 -455.156653  31.830 -1624.751323 -1634.220434 -1643.703350 -1509.657387
124687  gdb_124688                CC(CO)C1=CNN=C1       3.83379    0.891430    0.863720   1.9317   77.17 -0.2352  0.0238  0.2589  1398.8054  0.160417 -419.224447 -419.215277 -419.214333 -419.259212  33.312 -1825.288139 -1836.420149 -1847.089057 -1697.232377
124688  gdb_124689                CC(CO)C1=CNN=N1       3.77614    0.977600    0.836730   3.3482   73.47 -0.2482 -0.0014  0.2467  1358.2958  0.148520 -435.264508 -435.255652 -435.254708 -435.298944  32.195 -1701.822606 -1712.262473 -1722.338385 -1579.937768
124689  gdb_124690                CC(CO)C1=CON=C1       3.81490    0.944480    0.814340   3.0203   73.09 -0.2561 -0.0099  0.2462  1385.1571  0.147319 -439.074621 -439.065693 -439.064749 -439.109180  32.188 -1743.541914 -1753.937228 -1764.013140 -1622.094450
124690  gdb_124691                CC(CO)C1=CON=N1       3.78466    0.974080    0.829650   2.6364   69.91 -0.2644 -0.0400  0.2244  1347.0433  0.134974 -455.119613 -455.110834 -455.109890 -455.153862  31.635 -1623.170628 -1632.770260 -1642.253176 -1507.906010
124691  gdb_124692                CC(CO)C1=NC=NN1       3.86174    1.001490    0.844770   2.1744   72.96 -0.2550  0.0113  0.2663  1341.2204  0.149483 -435.292089 -435.283314 -435.282370 -435.326471  31.789 -1719.129931 -1729.620627 -1739.696539 -1597.211208
124692  gdb_124693                CC(CO)C1=NC=NO1       3.95094    0.954510    0.933410   1.7625   69.74 -0.2818 -0.0233  0.2584  1298.4096  0.135802 -455.145190 -455.136310 -455.135366 -455.179994  31.118 -1639.220425 -1648.756680 -1658.239596 -1524.304075
124693  gdb_124694                CC(CO)C1=NNC=C1       3.80451    0.922320    0.881090   2.9270   77.47 -0.2415  0.0245  0.2661  1377.5549  0.160266 -419.227134 -419.217952 -419.217008 -419.262046  33.427 -1826.974256 -1838.098735 -1848.767643 -1699.010738
124694  gdb_124695                CC(CO)C1=NNC=N1       3.97953    0.993140    0.858240   3.4180   73.07 -0.2570  0.0110  0.2680  1336.7543  0.148927 -435.290644 -435.281691 -435.280747 -435.325246  32.129 -1718.223181 -1728.602180 -1738.678092 -1596.442509
124695  gdb_124696                CC(CO)C1=NNN=C1       3.86125    0.973450    0.843480   1.2889   73.03 -0.2604 -0.0036  0.2569  1353.3798  0.148973 -435.268914 -435.259947 -435.259003 -435.304012  32.037 -1704.587410 -1714.957624 -1725.033536 -1583.117983
124696  gdb_124697                CC(CO)C1=NNN=N1       3.97789    0.938850    0.917240   1.5342   69.55 -0.2708 -0.0264  0.2445  1309.7606  0.136753 -451.309921 -451.301068 -451.300124 -451.344596  31.105 -1581.715501 -1591.268070 -1600.750986 -1466.358011
124697  gdb_124698                CC(CO)C1=NOC=C1       3.80629    0.912970    0.879270   1.5516   73.58 -0.2636 -0.0110  0.2526  1364.4219  0.147308 -439.078894 -439.069982 -439.069038 -439.113451  32.259 -1746.223260 -1756.628614 -1766.704526 -1624.774541
124698  gdb_124699                CC(CO)C1=NOC=N1       4.02973    0.990590    0.852310   0.3776   69.24 -0.2709 -0.0234  0.2475  1323.1923  0.135793 -455.143433 -455.134652 -455.133708 -455.177740  31.141 -1638.117892 -1647.716270 -1657.199186 -1522.889669
124699  gdb_124700                CC(CO)C1=NON=C1       3.84936    0.914200    0.875220   2.6541   69.77 -0.2803 -0.0456  0.2347  1346.2663  0.135230 -455.102770 -455.093969 -455.093024 -455.137395  31.329 -1612.601494 -1622.187321 -1631.669610 -1497.572819
124700  gdb_124701                CC(CO)C1=NON=N1       4.07359    0.982090    0.851290   2.8719   66.19 -0.2832 -0.0689  0.2143  1308.3829  0.122714 -471.147184 -471.138415 -471.137471 -471.181608  30.781 -1491.867507 -1500.584235 -1509.474155 -1383.090077
124701  gdb_124702                CC(CO)N1C=CC=N1       3.67481    1.024300    0.895780   1.0677   77.65 -0.2374  0.0230  0.2603  1326.2072  0.160427 -419.224435 -419.215516 -419.214572 -419.259030  32.711 -1825.280609 -1836.570123 -1847.239031 -1697.118171
124702  gdb_124703                CC(CO)N1C=CN=N1       3.78703    0.985120    0.915730   3.2134   73.58 -0.2567  0.0011  0.2578  1308.9904  0.148299 -435.261302 -435.252486 -435.251542 -435.295829  31.775 -1699.810812 -1710.275779 -1720.351692 -1577.983077
124703  gdb_124704                CC(CO)N1C=NC=N1       3.79516    1.034620    0.884490   2.5201   72.93 -0.2598  0.0082  0.2680  1303.5949  0.149204 -435.286470 -435.277756 -435.276812 -435.320748  31.404 -1715.603958 -1726.132932 -1736.208844 -1593.619974
124704  gdb_124705                CC(CO)N1C=NN=C1       3.88427    0.951970    0.911620   5.8710   72.41 -0.2476  0.0202  0.2678  1318.9163  0.148200 -435.273876 -435.264917 -435.263973 -435.308543  31.904 -1707.701110 -1718.076344 -1728.152256 -1585.961227
124705  gdb_124706                CC(CO)N1C=NN=N1       3.83035    1.017040    0.894470   4.9458   69.22 -0.2816 -0.0150  0.2666  1286.0834  0.136281 -451.302446 -451.293727 -451.292783 -451.337288  30.823 -1577.024871 -1586.661527 -1596.144443 -1461.772175
124706  gdb_124707                CC(CO)N1N=CC=N1       3.87258    0.989340    0.964850   1.4046   74.10 -0.2576  0.0006  0.2582  1285.4042  0.148633 -435.268646 -435.259742 -435.258798 -435.303327  31.636 -1704.419238 -1714.828985 -1724.904897 -1582.688140
124707  gdb_124708                CC(CO)N1N=CN=N1       3.95108    0.991110    0.963630   2.4417   69.81 -0.2851 -0.0221  0.2630  1264.0159  0.136553 -451.307579 -451.298785 -451.297841 -451.342445  30.680 -1580.245875 -1589.835467 -1599.318383 -1465.008239
124708  gdb_124709                CC(CO)N1N=NN=N1       4.01680    0.989970    0.958050   4.8613   66.06 -0.2981 -0.0429  0.2552  1246.9723  0.123763 -467.329347 -467.320642 -467.319697 -467.363922  30.034 -1445.301319 -1454.057580 -1462.946872 -1336.258453
124709  gdb_124710        CC(N)=[NH+]C1=CC=N[N-]1       4.94686    1.050520    0.871210   8.9362   85.55 -0.1858 -0.0250  0.1608  1295.2079  0.135865 -414.201678 -414.193374 -414.192429 -414.235069  30.836 -1650.467897 -1660.365596 -1669.847885 -1534.560709
124710  gdb_124711                 CC(=Nc1ccno1)N       4.70377    1.053440    0.865410   4.4681   82.13 -0.2050 -0.0209  0.1841  1279.6132  0.124419 -434.080915 -434.072328 -434.071384 -434.115450  31.124 -1586.958966 -1595.790528 -1604.680448 -1478.507213
124711  gdb_124712        CC(N)=[NH+]C1=CN=N[N-]1       5.08254    1.037270    0.866120  11.5568   80.56 -0.2019 -0.0398  0.1620  1280.1724  0.125065 -430.242363 -430.234241 -430.233297 -430.275629  29.755 -1527.393929 -1536.516655 -1545.406575 -1417.785677
124712  gdb_124713                 CC(=Nc1cnno1)N       4.85558    1.040820    0.861610   6.8891   78.15 -0.2186 -0.0365  0.1821  1262.4782  0.111622 -450.123714 -450.114926 -450.113982 -450.158587  30.828 -1465.211552 -1473.027804 -1481.324728 -1363.349271
124713  gdb_124714        CC(N)=[NH+]C1=NC=N[N-]1       5.04022    1.069490    0.887170   9.3376   79.72 -0.2011 -0.0379  0.1632  1259.0360  0.125839 -430.274117 -430.266095 -430.265151 -430.307373  29.275 -1547.319850 -1556.505327 -1565.395247 -1437.705323
124714  gdb_124715                 CC(=Nc1ncno1)N       4.83423    1.053570    0.869590   6.0541   75.27 -0.2294 -0.0299  0.1995  1256.6253  0.113239 -450.149584 -450.141173 -450.140228 -450.183751  29.716 -1481.445210 -1489.498033 -1497.794330 -1379.139908
124715  gdb_124716              CC(=Nc1nc[nH]n1)N       4.72811    1.047430    0.867400   1.7847   78.64 -0.2028  0.0056  0.2085  1278.5333  0.126267 -430.287244 -430.278806 -430.277862 -430.321486  30.752 -1555.557160 -1564.481593 -1573.371513 -1446.561357
124716  gdb_124717              CC(=Nc1cn[nH]n1)N       5.04305    1.017730    0.851330   3.5328   77.54 -0.2098 -0.0073  0.2025  1303.8207  0.125977 -430.272654 -430.264081 -430.263137 -430.306316  30.889 -1546.401804 -1555.241523 -1564.131443 -1437.042046
124717  gdb_124718              CC(=Nc1n[nH]nn1)N       4.82836    1.050000    0.874240   2.5356   74.38 -0.2203 -0.0126  0.2077  1252.6388  0.114014 -446.307611 -446.299228 -446.298284 -446.341945  29.858 -1419.733465 -1427.803231 -1436.100155 -1317.172766
124718  gdb_124719                 CC(=Nc1ncon1)N       4.77888    1.042590    0.865840   4.5599   74.06 -0.2252 -0.0190  0.2061  1262.0679  0.112964 -450.141072 -450.132603 -450.131659 -450.175751  29.936 -1476.103853 -1484.120281 -1492.417205 -1374.119836
124719  gdb_124720                 CC(=Nc1nnon1)N       4.80058    1.044920    0.872470   6.2551   70.77 -0.2404 -0.0525  0.1879  1239.5172  0.099836 -466.146205 -466.137702 -466.136758 -466.180817  29.609 -1330.720686 -1337.826598 -1345.530526 -1235.071999
124720  gdb_124721              CC(N)C1=C(N)N=NO1       2.63387    1.296710    1.060980   4.9962   72.05 -0.2255 -0.0306  0.1948  1182.2720  0.135831 -451.294622 -451.285386 -451.284442 -451.329399  33.158 -1572.115240 -1581.427474 -1590.910390 -1456.821757
124721  gdb_124722      CC([NH3+])C1=C([O-])C=NN1       2.41613    0.702610    0.631300   5.2278   83.86 -0.2135 -0.0739  0.1397  1871.5722  0.142890 -435.263652 -435.251626 -435.250681 -435.305012  38.685 -1701.285458 -1709.736122 -1719.811406 -1583.745492
124722  gdb_124723      CC([NH3+])C1=C([O-])C=NO1       1.93266    1.226650    0.756850   1.6178   79.83 -0.2491 -0.0956  0.1535  1472.9341  0.131314 -455.124969 -455.114130 -455.113185 -455.161791  36.611 -1626.531566 -1634.838530 -1644.320819 -1512.881528
124723  gdb_124724      CC([NH3+])C1=C([O-])N=NO1       1.93861    1.231990    0.759790   3.5986   76.25 -0.2619 -0.1104  0.1515  1451.5350  0.118452 -471.171898 -471.160927 -471.159983 -471.208981  36.486 -1507.375764 -1514.710717 -1523.600637 -1400.266881
124724  gdb_124725      CC([NH3+])C1=C([O-])NN=N1       2.61041    1.531260    0.997890   4.1544   70.93 -0.2164  0.0185  0.2349  1149.6148  0.138034 -451.327425 -451.319185 -451.318240 -451.360262  31.308 -1592.699418 -1602.636651 -1612.118939 -1476.188567
124725  gdb_124726      CC([NH3+])C1=C([O-])ON=C1       2.67180    1.469050    0.979320   6.1247   70.71 -0.2182  0.0143  0.2325  1167.3032  0.137090 -455.143949 -455.135777 -455.134832 -455.176807  31.023 -1638.441687 -1648.422217 -1657.904506 -1522.304204
124726  gdb_124727      CC([NH3+])C1=C([O-])ON=N1       2.64341    1.527270    1.001080   5.9290   67.96 -0.2327 -0.0173  0.2154  1132.9638  0.124334 -471.188526 -471.180298 -471.179354 -471.221396  30.798 -1517.809984 -1526.866194 -1535.756114 -1408.057405
124727  gdb_124728              CC(N)C1=NC(C)=NO1       4.11872    0.983830    0.938190   2.0596   74.36 -0.2519 -0.0132  0.2388  1339.6649  0.147536 -435.278147 -435.268904 -435.267960 -435.312669  33.129 -1710.381201 -1720.578222 -1730.654134 -1588.550329
124728  gdb_124729              CC(N)C1=NC(N)=NO1       4.14780    0.998350    0.946960   1.4135   70.91 -0.2367 -0.0047  0.2319  1294.3524  0.137050 -451.330231 -451.321310 -451.320366 -451.364236  32.818 -1594.460208 -1603.970107 -1613.453023 -1478.682288
124729  gdb_124730              CC(N)C1=NC(O)=NO1       4.16694    0.997340    0.948370   3.5992   66.60 -0.2560 -0.0163  0.2397  1269.1751  0.124700 -471.205099 -471.196469 -471.195525 -471.238998  31.379 -1528.209691 -1537.013642 -1545.903562 -1419.102818
124730  gdb_124731      CC([NH3+])C1=N[N-]C(=N)O1       3.17068    0.617300    0.587630   5.0898   87.50 -0.2410 -0.0967  0.1443  1977.5463  0.131197 -451.307683 -451.296224 -451.295280 -451.348241  36.779 -1580.311135 -1588.228417 -1597.711333 -1468.645281
124731  gdb_124732      CC([NH3+])C1=N[N-]C(=O)O1       3.13590    0.624340    0.594030   7.1473   80.29 -0.2630 -0.1082  0.1547  1934.9477  0.118937 -471.207719 -471.196434 -471.195490 -471.248979  35.807 -1529.853764 -1536.991679 -1545.881599 -1425.365986
124732  gdb_124733      CC([NH3+])C1=N[N-]C(O)=N1       3.87384    1.080990    0.871100   4.4103   70.20 -0.2256  0.0163  0.2419  1295.0641  0.138280 -451.356980 -451.348408 -451.347464 -451.390295  32.065 -1611.245447 -1620.974346 -1630.457262 -1495.034545
124733  gdb_124734        CC([NH3+])C1=NNC=C1[O-]       2.53857    1.531910    0.988950   1.4064   74.83 -0.1968  0.0272  0.2239  1174.8725  0.149968 -435.284802 -435.276295 -435.275351 -435.317795  32.765 -1714.557273 -1725.216141 -1735.292053 -1591.766940
124734  gdb_124735      CC([NH3+])C1=NOC(=N)[N-]1       3.61916    1.065570    0.954850   4.7743   72.20 -0.2188  0.0070  0.2258  1267.8706  0.136916 -451.320519 -451.311806 -451.310862 -451.354155  32.430 -1588.365841 -1598.006262 -1607.489178 -1472.356370
124735  gdb_124736      CC([NH3+])C1=NOC([O-])=C1       3.77937    1.046680    0.857620   6.8499   72.60 -0.2290 -0.0232  0.2058  1316.0884  0.136496 -455.144633 -455.136099 -455.135155 -455.178003  32.100 -1638.870903 -1648.624275 -1658.107191 -1523.054704
124736  gdb_124737      CC([NH3+])C1=NOC([O-])=N1       3.95781    1.106750    0.906790  13.0246   69.23 -0.1924 -0.0055  0.1869  1241.2342  0.123497 -471.177944 -471.169698 -471.168754 -471.211258  30.085 -1511.169684 -1520.214599 -1529.104519 -1401.695719
124737  gdb_124738        CC([NH3+])C1=NOC=C1[O-]       2.55025    1.527380    0.988840   3.6468   70.88 -0.2186 -0.0042  0.2144  1160.0445  0.136993 -455.134939 -455.126694 -455.125750 -455.167804  31.475 -1632.787831 -1642.722553 -1652.205469 -1516.654740
124738  gdb_124739        CC([NH3+])C1=NON=C1[O-]       2.63833    1.520750    0.997340   6.3638   66.81 -0.2557 -0.0320  0.2237  1136.6777  0.125028 -471.166631 -471.158567 -471.157623 -471.199411  30.358 -1504.070675 -1513.229796 -1522.119716 -1394.261620
124739  gdb_124740              CC(O)C1=C(C)C=NN1       2.42944    1.469810    0.955000   2.7823   77.65 -0.2252  0.0239  0.2491  1230.0018  0.159963 -419.234766 -419.225542 -419.224597 -419.269194  34.004 -1831.763404 -1842.861529 -1853.529809 -1703.496172
124740  gdb_124741              CC(O)C1=C(C)C=NO1       2.47207    1.324300    1.051180   2.4963   74.64 -0.2501 -0.0119  0.2382  1209.4058  0.146406 -439.087668 -439.078359 -439.077415 -439.122488  33.344 -1751.729024 -1761.885257 -1771.961169 -1630.445340
124741  gdb_124742              CC(O)C1=C(C)N=NN1       2.51336    1.457280    0.958930   4.3371   73.82 -0.2415  0.0036  0.2451  1207.7119  0.147775 -435.274145 -435.265071 -435.264127 -435.308495  33.046 -1707.869910 -1718.172980 -1728.248892 -1585.931106
124742  gdb_124743              CC(O)C1=C(C)N=NO1       2.52773    1.493130    0.975200   3.2626   71.30 -0.2584 -0.0343  0.2241  1181.3238  0.134002 -455.131613 -455.122513 -455.121569 -455.166231  32.774 -1630.700736 -1640.098938 -1649.581854 -1515.667668
124743  gdb_124744              CC(O)C1=C(C)NN=C1       2.48847    1.400710    0.950310   3.4229   77.54 -0.2268  0.0237  0.2505  1240.0188  0.159572 -419.233421 -419.224005 -419.223060 -419.268977  34.278 -1830.919405 -1841.897047 -1852.565328 -1703.360003
124744  gdb_124745              CC(O)C1=C(C)NN=N1       2.53696    1.314730    1.036510   4.7692   74.34 -0.2488 -0.0050  0.2439  1208.8916  0.147550 -435.275914 -435.266646 -435.265701 -435.310928  33.227 -1708.979973 -1719.161307 -1729.236591 -1587.457835
124745  gdb_124746              CC(O)C1=C(C)ON=C1       2.55949    1.279270    1.010530   4.4344   74.68 -0.2438 -0.0038  0.2400  1227.6031  0.146185 -439.087841 -439.078550 -439.077606 -439.122786  33.344 -1751.837583 -1762.005111 -1772.081023 -1630.632337
124746  gdb_124747              CC(O)C1=C(C)ON=N1       2.58485    1.281950    1.042370   3.1263   71.16 -0.2642 -0.0385  0.2257  1198.9160  0.133898 -455.133715 -455.124502 -455.123558 -455.168485  32.777 -1632.019760 -1641.347053 -1650.829969 -1517.082074
124747  gdb_124748              CC(O)C1=C(N)C=NN1       2.47786    1.473220    0.969900   2.1911   74.29 -0.2038  0.0286  0.2324  1196.7306  0.149029 -435.278632 -435.269491 -435.268546 -435.312659  33.809 -1710.685543 -1720.946570 -1731.021855 -1588.544054
124748  gdb_124749              CC(O)C1=C(N)C=NO1       2.51469    1.525790    0.985540   2.8876   71.81 -0.2093 -0.0072  0.2021  1165.3239  0.136152 -455.132914 -455.124198 -455.123253 -455.166402  32.700 -1631.517125 -1641.156291 -1650.638579 -1515.774972
124749  gdb_124750              CC(O)C1=C(N)N=NN1       2.57878    1.457190    0.973320   3.6408   70.66 -0.2148  0.0063  0.2212  1174.9366  0.137087 -451.321751 -451.312872 -451.311928 -451.355538  32.709 -1589.138932 -1598.675186 -1608.158102 -1473.224215
124750  gdb_124751              CC(O)C1=C(N)N=NO1       2.61042    1.509170    0.992310   3.7366   68.43 -0.2192 -0.0329  0.1863  1143.1023  0.123686 -471.179129 -471.170486 -471.169542 -471.212599  32.106 -1511.913282 -1520.709076 -1529.598996 -1402.537208
124751  gdb_124752              CC(O)C1=C(N)NN=C1       2.55979    1.386910    0.965540   3.6081   74.16 -0.2016  0.0360  0.2376  1209.0988  0.148481 -435.278467 -435.269102 -435.268158 -435.313052  34.367 -1710.582004 -1720.702469 -1730.778381 -1588.790665
124752  gdb_124753              CC(O)C1=C(N)NN=N1       2.58728    1.503700    0.986840   4.1538   71.26 -0.2130  0.0145  0.2276  1161.2650  0.137053 -451.323759 -451.315023 -451.314079 -451.357128  32.866 -1590.398970 -1600.024958 -1609.507874 -1474.221954
124753  gdb_124754              CC(O)C1=C(N)ON=C1       2.63971    1.277730    1.014710   4.6612   71.64 -0.2133  0.0142  0.2275  1199.0008  0.135427 -455.137366 -455.128358 -455.127414 -455.171876  33.128 -1634.310795 -1643.766728 -1653.249644 -1519.209957
124754  gdb_124755              CC(O)C1=C(N)ON=N1       2.62128    1.493600    0.988930   3.7658   68.72 -0.2238 -0.0158  0.2080  1145.7794  0.123168 -471.188999 -471.180205 -471.179261 -471.222379  32.766 -1518.106796 -1526.807836 -1535.697756 -1408.674246
124755  gdb_124756              CC(O)C1=C(O)C=NN1       2.51702    1.488730    0.966890   1.8982   70.69 -0.2097  0.0225  0.2323  1175.0295  0.136404 -455.156923 -455.147985 -455.147041 -455.190816  33.002 -1646.582988 -1656.082847 -1665.565763 -1531.094977
124756  gdb_124757              CC(O)C1=C(O)N=NN1       2.61721    1.471790    0.972380   2.8678   67.01 -0.2267 -0.0025  0.2242  1152.9980  0.124805 -471.202360 -471.193844 -471.192900 -471.235868  31.528 -1526.490944 -1535.366431 -1544.256351 -1417.138715
124757  gdb_124758              CC(O)C1=C(O)N=NO1       2.68503    1.294630    1.059900   1.8847   64.60 -0.2461 -0.0452  0.2010  1144.2572  0.110726 -491.054154 -491.045426 -491.044482 -491.088221  31.312 -1445.761283 -1453.615186 -1461.912110 -1343.497397
124758  gdb_124759              CC(O)C1=C(O)NN=C1       2.65203    1.467130    0.975650   2.0127   70.10 -0.2111  0.0386  0.2497  1166.8536  0.137356 -455.166942 -455.158564 -455.157619 -455.199970  31.895 -1652.870001 -1662.721265 -1672.203553 -1536.839194
124759  gdb_124760              CC(O)C1=CC(C)=NN1       3.93710    1.001440    0.825480   2.2452   78.81 -0.2325  0.0240  0.2565  1408.0136  0.159604 -419.240251 -419.230913 -419.229969 -419.274757  34.275 -1835.205291 -1846.231879 -1856.900787 -1706.987005
124760  gdb_124761              CC(O)C1=CC(C)=NO1       4.26787    0.928070    0.905690   2.2787   75.42 -0.2560 -0.0086  0.2474  1375.9621  0.146314 -439.092099 -439.082840 -439.081895 -439.126645  33.454 -1754.509516 -1764.697125 -1774.772410 -1633.053894
124761  gdb_124762              CC(O)C1=CC(N)=NN1       3.98904    1.010610    0.830720   1.7731   75.28 -0.1993  0.0278  0.2271  1365.1395  0.148963 -435.288619 -435.279568 -435.278624 -435.322450  34.072 -1716.952475 -1727.269978 -1737.345890 -1594.687994
124762  gdb_124763              CC(O)C1=CC(N)=NO1       4.30348    0.938320    0.912840   2.3570   71.93 -0.2327 -0.0008  0.2319  1331.3535  0.135777 -455.141550 -455.132608 -455.131664 -455.175531  33.122 -1636.936293 -1646.433641 -1655.916557 -1521.503502
124763  gdb_124764              CC(O)C1=CC(O)=NN1       4.03840    1.009760    0.830900   1.8107   70.87 -0.2177  0.0221  0.2397  1338.3559  0.136668 -455.168945 -455.160230 -455.159285 -455.202516  32.782 -1654.126902 -1663.766695 -1673.248983 -1538.436832
124764  gdb_124765              CC(O)C1=CC(O)=NO1       4.34194    0.938060    0.913520   1.2882   67.66 -0.2546 -0.0090  0.2456  1304.6793  0.123514 -475.019806 -475.011201 -475.010257 -475.053580  31.681 -1572.811775 -1581.632042 -1590.521962 -1463.986655
124765  gdb_124766                CC(O)C1=CC=NN1C       2.63764    1.428840    1.011090   1.7622   78.31 -0.2368  0.0137  0.2505  1197.2361  0.159945 -419.230849 -419.221720 -419.220776 -419.264829  33.601 -1829.305452 -1840.463189 -1851.132097 -1700.757095
124766  gdb_124767              CC(O)C1=CN(C)N=C1       3.82907    1.012560    0.832250   3.3705   79.14 -0.2324  0.0192  0.2517  1394.8070  0.159455 -419.228459 -419.219015 -419.218071 -419.263816  33.823 -1827.805705 -1838.765777 -1849.434685 -1700.121429
124767  gdb_124768              CC(O)C1=CN(C)N=N1       4.30562    0.959040    0.897040   4.7295   75.35 -0.2535 -0.0052  0.2483  1357.6452  0.147527 -435.269337 -435.260102 -435.259158 -435.304637  32.756 -1704.852847 -1715.054888 -1725.130800 -1583.510176
124768  gdb_124769               CC(O)C1=CN=CN=N1       3.62231    1.238680    0.999280   2.5011   72.90 -0.2519 -0.0828  0.1691  1161.9312  0.124861 -434.074899 -434.066872 -434.065928 -434.108243  29.436 -1583.183872 -1592.366838 -1601.256758 -1473.984756
124769  gdb_124770               CC(O)C1=CN=NC=N1       3.68333    1.216210    0.988230   1.4761   72.85 -0.2494 -0.0790  0.1704  1168.7741  0.124839 -434.076040 -434.067999 -434.067055 -434.109357  29.458 -1583.899859 -1593.074041 -1601.963961 -1474.683801
124770  gdb_124771                CC(O)C1=CN=NN1C       2.65452    1.435660    1.011150   3.7571   74.08 -0.2534 -0.0040  0.2494  1177.5521  0.147835 -435.268311 -435.259285 -435.258340 -435.302309  32.666 -1704.209022 -1714.542213 -1724.617498 -1582.049335
124771  gdb_124772               CC(O)C1=CN=NN=N1       3.70420    1.226270    0.998190   3.7913   69.25 -0.2704 -0.0991  0.1713  1145.6012  0.111041 -450.068639 -450.060414 -450.059470 -450.102441  29.473 -1430.651494 -1438.821034 -1447.117958 -1328.117151
124772  gdb_124773                CC(O)C1=CNN=C1C       2.51077    1.393180    0.952330   1.5585   77.41 -0.2324  0.0283  0.2607  1239.0719  0.159602 -419.234760 -419.225487 -419.224543 -419.269097  34.411 -1831.759639 -1842.827016 -1853.495924 -1703.435304
124773  gdb_124774                CC(O)C1=CNN=C1N       2.57961    1.399080    0.967050   0.7387   74.05 -0.2049  0.0329  0.2378  1204.1030  0.148863 -435.284187 -435.275091 -435.274146 -435.317900  34.196 -1714.171355 -1724.460620 -1734.535905 -1591.832828
124774  gdb_124775                CC(O)C1=CNN=C1O       2.61652    1.418640    0.962410   1.9491   70.12 -0.2199  0.0266  0.2465  1183.7101  0.136555 -455.165262 -455.156463 -455.155519 -455.198869  33.012 -1651.815786 -1661.402869 -1670.885785 -1536.148307
124775  gdb_124776                CC(O)C1=CON=C1C       2.51367    1.386840    0.951010   2.9159   73.37 -0.2539 -0.0042  0.2497  1226.3635  0.146574 -439.085994 -439.076932 -439.075988 -439.120181  33.275 -1750.678574 -1760.989802 -1771.065714 -1628.997676
124776  gdb_124777                CC(O)C1=CON=C1N       2.58743    1.391730    0.967190   2.6952   70.06 -0.2364  0.0036  0.2400  1190.4410  0.135986 -455.136163 -455.127359 -455.126415 -455.169705  32.892 -1633.555902 -1643.139847 -1652.622763 -1517.847635
124777  gdb_124778                CC(O)C1=CON=C1O       2.62417    1.408600    0.963710   1.8913   66.23 -0.2578 -0.0038  0.2540  1170.2871  0.123753 -475.015728 -475.007254 -475.006310 -475.049108  31.543 -1570.252794 -1579.155264 -1588.045184 -1461.180434
124778  gdb_124779              CC(O)C1=NC(C)=NN1       3.88898    1.058260    0.861610   1.9414   74.15 -0.2476  0.0151  0.2626  1345.0961  0.148104 -435.307358 -435.298196 -435.297252 -435.341696  33.112 -1728.711366 -1738.959216 -1749.035128 -1606.765032
124779  gdb_124780              CC(O)C1=NC(C)=NO1       4.20233    0.981200    0.929850   1.3549   70.64 -0.2820 -0.0207  0.2613  1321.7287  0.134745 -455.158758 -455.149640 -455.148696 -455.193423  32.364 -1647.734468 -1657.121375 -1666.604291 -1532.730893
124780  gdb_124781              CC(O)C1=NC(N)=NN1       3.94122    1.070150    0.868340   2.2935   70.71 -0.2099  0.0193  0.2292  1301.9970  0.137591 -451.358354 -451.349531 -451.348587 -451.391961  32.864 -1612.107644 -1621.679039 -1631.161955 -1496.079975
124781  gdb_124782              CC(O)C1=NC(N)=NO1       4.23029    0.996510    0.938300   1.1971   67.20 -0.2416 -0.0122  0.2294  1276.0883  0.124242 -471.211011 -471.202208 -471.201263 -471.245127  32.088 -1531.919524 -1540.614916 -1549.504209 -1422.948821
124782  gdb_124783              CC(O)C1=NC(O)=NO1       4.25355    0.995050    0.939130   2.5588   62.95 -0.2678 -0.0241  0.2437  1251.3825  0.111933 -491.085550 -491.077057 -491.076113 -491.119553  30.599 -1465.462556 -1473.463923 -1481.760847 -1363.158508
124783  gdb_124784               CC(O)C1=NC=CN=N1       3.59730    1.275800    1.016170   3.6305   73.21 -0.2487 -0.0839  0.1648  1148.5982  0.124720 -434.076944 -434.068887 -434.067943 -434.110313  29.553 -1584.467128 -1593.631269 -1602.521189 -1475.283699
124784  gdb_124785                CC(O)C1=NC=NN1C       2.64011    1.434920    1.046790   2.8295   73.46 -0.2581  0.0042  0.2623  1162.8911  0.148368 -435.295876 -435.286803 -435.285859 -435.330315  32.352 -1721.506308 -1731.810006 -1741.885918 -1599.623352
124785  gdb_124786               CC(O)C1=NC=NN=N1       3.69249    1.259250    1.031150   2.5735   68.69 -0.2639 -0.1031  0.1608  1124.8510  0.112038 -450.101103 -450.092965 -450.092021 -450.134677  29.118 -1451.022946 -1459.247079 -1467.544003 -1348.345531
124786  gdb_124787              CC(O)C1=NN(C)C=C1       3.53809    1.093000    0.885500   4.0751   79.29 -0.2347  0.0165  0.2513  1340.3320  0.159181 -419.233001 -419.223440 -419.222496 -419.269015  33.915 -1830.655851 -1841.542505 -1852.211413 -1703.383848
124787  gdb_124788              CC(O)C1=NN(C)C=N1       4.07405    1.016880    0.913990   4.5563   74.61 -0.2528  0.0032  0.2560  1325.4234  0.148255 -435.296795 -435.287661 -435.286717 -435.331708  32.498 -1722.082989 -1732.348409 -1742.424321 -1600.497473
124788  gdb_124789              CC(O)C1=NN(C)N=C1       3.55839    1.069340    0.924000   1.8725   75.12 -0.2529 -0.0074  0.2455  1309.0721  0.147796 -435.275260 -435.265877 -435.264933 -435.311367  32.686 -1708.569583 -1718.678753 -1728.754665 -1587.733312
124789  gdb_124790              CC(O)C1=NN(C)N=N1       4.22149    1.014750    0.922400   3.3646   71.13 -0.2707 -0.0277  0.2430  1303.5955  0.135890 -451.317034 -451.307954 -451.307010 -451.352048  31.695 -1586.178972 -1595.589097 -1605.072013 -1471.034208
124790  gdb_124791              CC(O)C1=NNC(=O)N1       3.93962    1.076530    0.870860   3.1776   66.81 -0.2233  0.0095  0.2328  1274.1973  0.125048 -471.250478 -471.241834 -471.240890 -471.284155  31.698 -1556.685422 -1565.480588 -1574.370508 -1447.439242
124791  gdb_124792              CC(O)C1=NNC(C)=C1       4.06503    0.989540    0.835620   4.4414   78.96 -0.2382  0.0176  0.2557  1403.3893  0.159136 -419.240860 -419.231221 -419.230277 -419.276307  34.592 -1835.587444 -1846.425152 -1857.094060 -1707.959644
124792  gdb_124793              CC(O)C1=NNC(C)=N1       3.98327    1.045440    0.867940   4.5930   74.38 -0.2497  0.0060  0.2558  1343.7403  0.147622 -435.306299 -435.296797 -435.295853 -435.341794  33.426 -1728.046834 -1738.081331 -1748.157243 -1606.826528
124793  gdb_124794              CC(O)C1=NNC(N)=C1       4.11805    0.996440    0.841460   5.1195   75.36 -0.2145  0.0299  0.2444  1360.9419  0.148297 -435.286319 -435.276930 -435.275986 -435.320776  34.516 -1715.509205 -1725.614609 -1735.690522 -1593.637544
124794  gdb_124795              CC(O)C1=NNC(N)=N1       4.03224    1.056610    0.876900   5.2841   70.85 -0.2316  0.0230  0.2545  1299.5261  0.136975 -451.356599 -451.347457 -451.346513 -451.390658  33.345 -1611.006366 -1620.377585 -1629.860501 -1495.262331
124795  gdb_124796              CC(O)C1=NNC(O)=C1       4.15325    0.996880    0.841030   4.3107   70.68 -0.2280  0.0310  0.2589  1333.5550  0.135822 -455.164292 -455.155186 -455.154241 -455.198512  33.419 -1651.207102 -1660.601540 -1670.083828 -1535.924286
124796  gdb_124797                CC(O)C1=NNC=C1C       2.44450    1.409930    1.001690   3.8700   77.56 -0.2357  0.0189  0.2547  1220.2669  0.159359 -419.237258 -419.227761 -419.226817 -419.272050  34.549 -1833.327157 -1844.253971 -1854.922879 -1705.288338
124797  gdb_124798                CC(O)C1=NNC=C1N       2.52479    1.497430    0.990400   2.7246   74.80 -0.1916  0.0257  0.2173  1181.8246  0.149090 -435.282772 -435.273819 -435.272875 -435.316183  34.106 -1713.283430 -1723.662429 -1733.738341 -1590.755395
124798  gdb_124799                CC(O)C1=NNC=C1O       2.53109    1.454540    0.998310   5.1757   70.68 -0.2184  0.0165  0.2348  1166.9272  0.135633 -455.156861 -455.147576 -455.146632 -455.191312  33.708 -1646.544083 -1655.826196 -1665.309112 -1531.406222
124799  gdb_124800                CC(O)C1=NNN=C1C       2.54326    1.369350    1.014390   1.5217   73.38 -0.2534 -0.0054  0.2480  1201.1082  0.147868 -435.281076 -435.271759 -435.270815 -435.315835  33.331 -1712.219175 -1722.369760 -1732.445672 -1590.537022
124800  gdb_124801                CC(O)C1=NNN=C1N       2.62312    1.487750    0.996080   1.4496   70.64 -0.2108  0.0048  0.2156  1158.4569  0.137636 -451.332283 -451.323537 -451.322593 -451.365596  32.852 -1595.747857 -1605.367570 -1614.850486 -1479.535700
124801  gdb_124802                CC(O)C1=NNN=C1O       2.64322    1.413180    1.010460   2.6586   66.50 -0.2384 -0.0075  0.2309  1147.3342  0.124598 -471.207180 -471.198317 -471.197372 -471.241212  32.089 -1529.515537 -1538.173279 -1547.062571 -1420.492123
124802  gdb_124803              CC(O)C1=NOC(=N)O1       4.04833    1.086630    0.913160   1.7871   64.76 -0.2592 -0.0141  0.2451  1236.2707  0.111047 -491.068682 -491.060186 -491.059242 -491.102323  30.593 -1454.877734 -1462.877219 -1471.174143 -1352.346528
124803  gdb_124804              CC(O)C1=NOC(=O)N1       3.99689    1.080740    0.876290   5.0503   63.08 -0.2574 -0.0107  0.2466  1254.1476  0.112170 -491.106316 -491.097973 -491.097028 -491.139775  30.423 -1478.493408 -1486.588901 -1494.885198 -1375.847995
124804  gdb_124805              CC(O)C1=NOC(=O)O1       4.09137    1.081940    0.911930   3.3933   59.68 -0.2917 -0.0229  0.2688  1215.4250  0.099187 -510.975405 -510.967136 -510.966192 -511.008891  29.364 -1408.616515 -1415.869892 -1423.573820 -1312.725610
124805  gdb_124806              CC(O)C1=NOC(C)=C1       4.16205    0.991920    0.838980   3.8962   75.46 -0.2578 -0.0110  0.2469  1383.4858  0.146050 -439.093659 -439.084279 -439.083334 -439.128416  33.517 -1755.488430 -1765.600110 -1775.675395 -1634.165213
124806  gdb_124807              CC(O)C1=NOC(C)=N1       4.08604    1.034210    0.882980   2.9237   70.65 -0.2716 -0.0232  0.2484  1322.5020  0.134494 -455.160341 -455.151063 -455.150118 -455.195190  32.484 -1648.727814 -1658.014320 -1667.496608 -1533.839701
124807  gdb_124808              CC(O)C1=NOC(N)=C1       4.21686    1.002120    0.846830   4.8629   72.20 -0.2242  0.0085  0.2326  1338.1229  0.135205 -455.143762 -455.134629 -455.133684 -455.177930  33.513 -1638.324343 -1647.701837 -1657.184126 -1523.008896
124808  gdb_124809              CC(O)C1=NOC(N)=N1       4.13040    1.051740    0.892200   4.0185   67.28 -0.2501  0.0013  0.2515  1275.4861  0.123969 -471.215390 -471.206486 -471.205541 -471.249232  32.372 -1534.667386 -1543.299400 -1552.188692 -1425.524745
124809  gdb_124810                CC(O)C1=NOC=C1C       2.45195    1.401440    1.001850   3.5982   73.58 -0.2587 -0.0119  0.2467  1206.9299  0.146300 -439.087348 -439.078036 -439.077092 -439.121969  33.450 -1751.528221 -1761.682572 -1771.758484 -1630.119662
124810  gdb_124811                CC(O)C1=NOC=C1N       2.53709    1.494010    0.990880   2.5912   70.79 -0.2115 -0.0042  0.2073  1166.6575  0.136182 -455.133624 -455.124954 -455.124010 -455.166862  32.809 -1631.962656 -1641.630687 -1651.113603 -1516.063627
124811  gdb_124812                CC(O)C1=NON=C1C       2.54179    1.368680    1.008420   3.2639   69.79 -0.2805 -0.0425  0.2379  1189.8471  0.134186 -455.114558 -455.105421 -455.104477 -455.148971  32.585 -1619.998570 -1629.373554 -1638.856470 -1504.836863
124812  gdb_124813                CC(O)C1=NON=C1N       2.62891    1.483950    0.994790   3.6781   66.91 -0.2418 -0.0296  0.2122  1145.5036  0.124205 -471.168006 -471.159525 -471.158581 -471.201128  31.834 -1504.933499 -1513.830950 -1522.720870 -1395.339053
124813  gdb_124814                CC(O)C1=NON=C1O       2.64412    1.407340    1.010290   2.9253   63.05 -0.2752 -0.0427  0.2326  1134.9587  0.111244 -491.040174 -491.031653 -491.030709 -491.073773  30.930 -1436.988707 -1444.972504 -1453.269428 -1334.431146
124814  gdb_124815                CC(O)CC1=CC=NN1       4.36503    0.950940    0.810350   4.1853   77.97 -0.2263  0.0305  0.2568  1413.9443  0.160832 -419.236302 -419.227594 -419.226650 -419.269960  32.766 -1832.727258 -1844.149177 -1854.818085 -1703.976844
124815  gdb_124816                CC(O)CC1=CC=NO1       4.41364    0.919760    0.791440   4.0121   74.69 -0.2453 -0.0008  0.2445  1426.1915  0.147088 -439.085565 -439.076722 -439.075778 -439.120212  32.199 -1750.409373 -1760.858025 -1770.933937 -1629.017129
124816  gdb_124817                CC(O)CC1=CN=NN1       4.50742    0.947510    0.813570   6.3444   74.12 -0.2430  0.0118  0.2548  1389.0840  0.148658 -435.273541 -435.264911 -435.263967 -435.307249  31.865 -1707.490895 -1718.072579 -1728.148491 -1585.149230
124817  gdb_124818                CC(O)CC1=CN=NO1       4.54709    0.917570    0.789930   5.0716   70.77 -0.2636 -0.0306  0.2330  1403.6841  0.134608 -455.127458 -455.118714 -455.117770 -455.161658  31.706 -1628.093436 -1637.715031 -1647.197947 -1512.798070
124818  gdb_124819                CC(O)CC1=CNN=C1       4.31402    0.902200    0.778170   3.2942   77.58 -0.2297  0.0293  0.2590  1460.1985  0.160347 -419.229656 -419.220687 -419.219743 -419.264107  33.242 -1828.556833 -1839.814972 -1850.483880 -1700.304034
124819  gdb_124820                CC(O)CC1=CNN=N1       4.43059    0.924460    0.797530   4.2140   74.01 -0.2431  0.0077  0.2507  1415.0687  0.148227 -435.270420 -435.261624 -435.260680 -435.304704  32.216 -1705.532439 -1716.009957 -1726.085869 -1583.552219
124820  gdb_124821                CC(O)CC1=CON=C1       4.35669    0.906410    0.786700   4.4273   73.81 -0.2494 -0.0023  0.2471  1432.4256  0.147197 -439.081322 -439.072518 -439.071574 -439.115561  32.201 -1747.746852 -1758.219977 -1768.295889 -1626.098585
124821  gdb_124822                CC(O)CC1=CON=N1       4.47540    0.918690    0.788490   4.3391   70.03 -0.2631 -0.0327  0.2304  1405.3786  0.134638 -455.125847 -455.117139 -455.116195 -455.160075  31.647 -1627.082519 -1636.726705 -1646.209621 -1511.804723
124822  gdb_124823                CC(O)CC1=NC=NN1       4.46582    0.970530    0.826340   4.2207   73.26 -0.2492  0.0179  0.2671  1373.4043  0.149438 -435.301500 -435.292983 -435.292039 -435.335043  31.516 -1725.035419 -1735.688011 -1745.763923 -1602.590215
124823  gdb_124824                CC(O)CC1=NC=NO1       4.32984    0.935030    0.909580   3.0489   69.95 -0.2782 -0.0216  0.2565  1330.8294  0.135599 -455.150496 -455.141783 -455.140839 -455.185124  31.054 -1642.549988 -1652.191036 -1661.673952 -1527.523196
124824  gdb_124825                CC(O)CC1=NNC=C1       4.27723    0.920150    0.790260   1.1141   77.84 -0.2362  0.0297  0.2659  1445.3420  0.160209 -419.233000 -419.224039 -419.223095 -419.267422  33.329 -1830.655224 -1841.918383 -1852.587291 -1702.384226
124825  gdb_124826                CC(O)CC1=NNC=N1       4.47729    0.969690    0.828850   4.2183   73.95 -0.2445 -0.0010  0.2435  1370.7423  0.149473 -435.301595 -435.293173 -435.292229 -435.335228  31.309 -1725.095032 -1735.807238 -1745.883150 -1602.706304
124826  gdb_124827                CC(O)CC1=NNN=C1       4.39920    0.924290    0.794920   1.8369   73.51 -0.2536  0.0030  0.2566  1416.9864  0.148859 -435.275202 -435.266435 -435.265491 -435.309546  31.990 -1708.533187 -1719.028903 -1729.104815 -1586.590618
124827  gdb_124828                CC(O)CC1=NNN=N1       4.46977    0.898360    0.890210   3.4247   69.78 -0.2707 -0.0214  0.2493  1356.0349  0.136458 -451.313908 -451.305161 -451.304217 -451.348640  31.093 -1584.217379 -1593.836464 -1603.319380 -1468.895658
124828  gdb_124829                CC(O)CC1=NOC=C1       4.32091    0.919230    0.791470   2.8082   73.93 -0.2566 -0.0036  0.2530  1424.8529  0.147127 -439.084416 -439.075661 -439.074717 -439.118633  32.225 -1749.688365 -1760.192238 -1770.268150 -1628.026292
124829  gdb_124830                CC(O)CC1=NOC=N1       4.37135    0.920380    0.879380   1.2533   69.59 -0.2725 -0.0210  0.2515  1354.1003  0.135494 -455.146959 -455.138197 -455.137253 -455.182044  31.129 -1640.330489 -1649.940789 -1659.423705 -1525.590468
124830  gdb_124831                CC(O)CC1=NON=C1       4.38974    0.925520    0.796720   4.7650   70.02 -0.2846 -0.0374  0.2472  1397.7385  0.135095 -455.109282 -455.100665 -455.099721 -455.143413  31.283 -1616.687832 -1626.389121 -1635.872037 -1501.349168
124831  gdb_124832                CC(O)CC1=NON=N1       4.39738    0.950610    0.870980   3.7984   66.64 -0.2841 -0.0671  0.2170  1323.4275  0.122641 -471.152310 -471.143704 -471.142759 -471.186472  30.697 -1495.084118 -1503.903130 -1512.792422 -1386.142281
124832  gdb_124833                CC(O)CN1C=CC=N1       4.16078    0.988160    0.907720   1.0116   78.12 -0.2419  0.0173  0.2593  1337.8003  0.160296 -419.230264 -419.221415 -419.220471 -419.264635  32.619 -1828.938359 -1840.271799 -1850.940707 -1700.635359
124833  gdb_124834                CC(O)CN1C=CN=N1       4.33822    0.976590    0.847740   5.0689   74.20 -0.2489  0.0086  0.2575  1357.9889  0.148120 -435.266198 -435.257436 -435.256492 -435.300447  31.802 -1702.883096 -1713.381949 -1723.457861 -1580.880914
124834  gdb_124835                CC(O)CN1C=NC=N1       4.35033    0.975220    0.839430   4.5076   73.44 -0.2551  0.0139  0.2690  1363.9008  0.148883 -435.289715 -435.280992 -435.280048 -435.324908  31.400 -1717.640225 -1728.163551 -1738.239463 -1596.230411
124835  gdb_124836                CC(O)CN1C=NN=C1       4.36032    0.961290    0.838290   7.0667   73.03 -0.2420  0.0251  0.2671  1366.5778  0.148236 -435.278646 -435.269815 -435.268871 -435.313023  31.859 -1710.694328 -1721.149883 -1731.225795 -1588.772467
124836  gdb_124837                CC(O)CN1C=NN=N1       4.42258    0.982050    0.855950   6.7275   69.73 -0.2745 -0.0065  0.2680  1329.1412  0.136113 -451.307995 -451.299331 -451.298387 -451.342307  30.849 -1580.506918 -1590.178087 -1599.661003 -1464.921643
124837  gdb_124838                CC(O)CN1N=CC=N1       4.42662    1.014350    0.862940   1.3562   75.00 -0.2590 -0.0121  0.2469  1332.4920  0.149243 -435.275949 -435.267567 -435.266622 -435.309788  30.834 -1709.001936 -1719.739243 -1729.814527 -1586.742475
124838  gdb_124839                CC(O)CN1N=CN=N1       4.42042    0.959840    0.929730   4.3362   70.33 -0.2809 -0.0181  0.2629  1304.0360  0.136395 -451.310126 -451.301424 -451.300479 -451.344648  30.655 -1581.844140 -1591.491463 -1600.973752 -1466.390642
124839  gdb_124840                CC(O)CN1N=NN=N1       4.43543    0.992950    0.928000   6.0270   66.58 -0.2960 -0.0419  0.2542  1269.6489  0.123746 -467.331734 -467.323202 -467.322258 -467.366000  29.920 -1446.799183 -1455.664003 -1464.553923 -1337.562416
124840  gdb_124841                CC1(Cc2n1ncc2)C       3.29104    1.401350    1.259430   2.9815   82.04 -0.2307  0.0380  0.2687  1084.6509  0.160441 -382.071187 -382.062997 -382.062053 -382.103889  31.524 -1865.791962 -1877.539558 -1888.208466 -1736.697673
124841  gdb_124842                CC1(Cc2n1nnc2)C       3.36179    1.388310    1.259570   5.3661   78.06 -0.2470  0.0150  0.2619  1066.6246  0.148329 -398.105886 -398.097855 -398.096910 -398.138316  30.621 -1738.961726 -1749.919916 -1759.995200 -1616.074128
124842  gdb_124843                CC1(Cc2n1ncn2)C       3.37012    1.401290    1.271290   4.0321   77.13 -0.2498  0.0252  0.2750  1060.9038  0.148895 -398.129980 -398.121932 -398.120988 -398.162709  30.407 -1754.080928 -1765.028450 -1775.104362 -1631.380955
124843  gdb_124844                CC1(Cn2c1ccn2)C       3.40579    1.326870    1.213650   3.1741   82.27 -0.2326  0.0339  0.2665  1112.8062  0.160711 -382.065470 -382.057266 -382.056322 -382.098168  31.388 -1862.204494 -1873.943304 -1884.612212 -1733.107694
124844  gdb_124845                CC1(Cn2c1ncn2)C       3.42634    1.359440    1.244350   3.7815   77.38 -0.2518  0.0217  0.2736  1078.7048  0.149180 -398.124357 -398.116257 -398.115313 -398.157131  30.291 -1750.552445 -1761.467336 -1771.543248 -1627.880710
124845  gdb_124846                CC1(Cn2c1cnn2)C       3.47266    1.317830    1.214740   5.4541   78.26 -0.2491  0.0106  0.2597  1093.6407  0.148609 -398.100012 -398.091977 -398.091033 -398.132446  30.498 -1735.275738 -1746.231418 -1756.307330 -1612.390651
124846  gdb_124847             CC1(CC1)c2ccn[nH]2       3.56131    1.142790    1.107390   2.6374   81.10 -0.2316  0.0251  0.2567  1193.1284  0.161192 -382.085180 -382.076861 -382.075917 -382.119118  31.639 -1874.572696 -1886.239343 -1896.908251 -1746.254008
124847  gdb_124848                CC1(CC1)c2ccno2       3.56908    1.303890    1.039510   3.1361   79.26 -0.2380 -0.0062  0.2318  1159.2038  0.148152 -401.940895 -401.932907 -401.931963 -401.973645  30.628 -1796.303498 -1807.289298 -1817.365210 -1673.976894
124848  gdb_124849             CC1(CC1)c2cnn[nH]2       3.62213    1.159410    1.088210   4.8742   77.22 -0.2484  0.0020  0.2505  1173.7536  0.149108 -398.121345 -398.113195 -398.112251 -398.155058  30.611 -1748.662388 -1759.545904 -1769.621816 -1626.579884
124849  gdb_124850                CC1(CC1)c2cnno2       3.64009    1.292270    1.037850   4.3570   75.83 -0.2540 -0.0329  0.2211  1141.1456  0.135528 -417.983217 -417.975219 -417.974275 -418.015981  30.253 -1674.256763 -1684.347108 -1693.830024 -1558.316318
124850  gdb_124851             CC1(CC1)c2c[nH]nc2       3.57397    1.124890    1.065390   2.1596   80.67 -0.2318  0.0248  0.2566  1212.9417  0.161269 -382.082119 -382.073878 -382.072934 -382.115571  31.643 -1872.651891 -1884.367484 -1895.036392 -1744.028234
124851  gdb_124852             CC1(CC1)c2c[nH]nn2       3.60078    1.279020    1.026290   3.8983   78.22 -0.2332  0.0022  0.2354  1166.5223  0.149124 -398.124063 -398.116062 -398.115118 -398.156839  30.699 -1750.367957 -1761.344972 -1771.420884 -1627.697478
124852  gdb_124853                CC1(CC1)c2cnoc2       3.58085    1.136910    1.049600   3.2568   76.80 -0.2512 -0.0093  0.2419  1198.7475  0.147981 -401.932638 -401.924541 -401.923596 -401.966035  30.638 -1791.122157 -1802.039558 -1812.114843 -1669.201550
124853  gdb_124854                CC1(CC1)c2conn2       3.59759    1.272870    1.022140   3.7118   74.56 -0.2498 -0.0360  0.2139  1154.2111  0.135609 -417.979312 -417.971386 -417.970442 -418.012056  30.078 -1671.806340 -1681.941866 -1691.424782 -1555.853345
124854  gdb_124855             CC1(CC1)c2[nH]ncn2       3.61517    1.307360    1.045450   3.1894   77.71 -0.2410  0.0163  0.2573  1150.8941  0.150077 -398.152714 -398.144769 -398.143824 -398.185472  30.307 -1768.346717 -1779.358873 -1789.434157 -1645.664943
124855  gdb_124856                CC1(CC1)c2ncno2       3.61459    1.344390    1.068820   2.2211   74.60 -0.2652 -0.0205  0.2447  1120.5229  0.136699 -418.007081 -417.999219 -417.998275 -418.039832  29.482 -1689.231638 -1699.407324 -1708.890240 -1573.283035
124856  gdb_124857             CC1(CC1)c2cc[nH]n2       3.54687    1.278840    1.021790   1.9354   81.84 -0.2228  0.0238  0.2467  1188.6516  0.161180 -382.086698 -382.078530 -382.077586 -382.119748  31.761 -1875.525255 -1887.286656 -1897.955564 -1746.649339
124857  gdb_124858             CC1(CC1)c2nc[nH]n2       3.59509    1.318690    1.051080   2.3615   77.56 -0.2361  0.0095  0.2455  1148.8201  0.149739 -398.150449 -398.142430 -398.141485 -398.183629  30.483 -1766.925409 -1777.891129 -1787.966414 -1644.508444
124858  gdb_124859             CC1(CC1)c2cn[nH]n2       3.61927    1.274490    1.024900   0.5918   77.54 -0.2398 -0.0023  0.2375  1167.0819  0.149806 -398.128955 -398.120964 -398.120020 -398.161893  30.432 -1753.437731 -1764.421021 -1774.496933 -1630.868908
124859  gdb_124860             CC1(CC1)c2n[nH]nn2       3.64574    1.321530    1.057060   1.9150   74.08 -0.2579 -0.0226  0.2354  1126.4313  0.137609 -414.170750 -414.162903 -414.161959 -414.203472  29.487 -1631.060298 -1641.244769 -1650.727685 -1514.733307
124860  gdb_124861                CC1(CC1)c2ccon2       3.57695    1.272650    1.020150   2.7031   77.87 -0.2502 -0.0089  0.2413  1173.9796  0.148059 -401.937157 -401.929153 -401.928209 -401.970398  30.645 -1793.957870 -1804.933630 -1815.009542 -1671.939372
124861  gdb_124862                CC1(CC1)c2ncon2       3.62797    1.309950    1.048110   1.0135   73.61 -0.2619 -0.0245  0.2374  1135.4182  0.136586 -418.002625 -417.994722 -417.993777 -418.036416  29.478 -1686.435458 -1696.585416 -1706.067704 -1571.139464
124862  gdb_124863                CC1(CC1)c2cnon2       3.62358    1.266100    1.019650   3.8613   73.96 -0.2686 -0.0427  0.2260  1156.7445  0.135996 -417.961865 -417.953977 -417.953033 -417.995006  29.710 -1660.858191 -1671.017561 -1680.500477 -1545.154316
124863  gdb_124864                CC1(CC1)c2nnon2       3.65413    1.305210    1.047250   3.1107   70.51 -0.2796 -0.0681  0.2116  1119.8161  0.123579 -434.006770 -433.998918 -433.997974 -434.040111  29.084 -1540.432311 -1549.725092 -1558.615012 -1431.231312
124864  gdb_124865                CC1(CC1)n2cccn2       3.53987    1.228910    1.190970   2.1572   81.24 -0.2368  0.0244  0.2611  1139.5477  0.160704 -382.081464 -382.073326 -382.072382 -382.114581  31.255 -1872.240872 -1884.021099 -1894.690007 -1743.407000
124865  gdb_124866                CC1(CC1)n2ccnn2       3.60086    1.217500    1.205230   4.4733   77.05 -0.2542  0.0021  0.2563  1118.4112  0.148592 -398.118004 -398.109972 -398.109028 -398.151264  30.318 -1746.565880 -1757.523442 -1767.599354 -1624.199115
124866  gdb_124867                CC1(CC1)n2cncn2       3.60968    1.238210    1.185170   3.2935   76.45 -0.2593  0.0097  0.2689  1117.1541  0.149470 -398.143638 -398.135692 -398.134748 -398.176633  29.943 -1762.651446 -1773.662974 -1783.738886 -1640.118391
124867  gdb_124868                CC1(CC1)n2cnnc2       3.61268    1.182320    1.172610   6.1683   75.79 -0.2456  0.0186  0.2641  1134.1496  0.148914 -398.132036 -398.124023 -398.123079 -398.165040  30.267 -1755.371086 -1766.340571 -1776.416483 -1632.843679
124868  gdb_124869                CC1(CC1)n2cnnn2       3.64947    1.223010    1.198460   5.9248   72.65 -0.2760 -0.0130  0.2629  1099.4653  0.136668 -414.159590 -414.151686 -414.150741 -414.192775  29.321 -1624.057298 -1634.206001 -1643.688289 -1508.020844
124869  gdb_124870                CC1(CC1)n2nccn2       3.57626    1.251070    1.236500   0.5536   77.63 -0.2558 -0.0006  0.2552  1103.9576  0.149145 -398.124708 -398.116705 -398.115761 -398.158445  30.016 -1750.772700 -1761.748460 -1771.824372 -1628.705257
124870  gdb_124871                CC1(CC1)n2ncnn2       3.63942    1.304980    1.187160   2.9781   73.59 -0.2800 -0.0224  0.2576  1084.6012  0.137126 -414.164235 -414.156379 -414.155435 -414.197749  29.058 -1626.972077 -1637.150901 -1646.633817 -1511.142073
124871  gdb_124872                CC1(CC1)n2nnnn2       3.68673    1.246260    1.238810   5.1231   69.51 -0.3051 -0.0435  0.2616  1066.8782  0.124290 -430.185743 -430.177929 -430.176985 -430.219422  28.432 -1491.864369 -1501.180368 -1510.070288 -1382.515279
124872  gdb_124873              CC1(CN1)C1=CC=NN1       3.65918    1.231210    1.031420   3.7150   78.33 -0.2253  0.0242  0.2495  1174.6867  0.149965 -398.125672 -398.117592 -398.116648 -398.158924  30.736 -1751.377619 -1762.305061 -1772.380973 -1629.005834
124873  gdb_124874              CC1(CN1)C1=CC=NO1       3.68597    1.257550    1.052830   2.9578   75.17 -0.2429 -0.0078  0.2351  1144.7153  0.136750 -417.979955 -417.972048 -417.971104 -418.012887  29.724 -1672.209829 -1682.357277 -1691.840193 -1556.374805
124874  gdb_124875              CC1(CN1)C1=CN=NN1       3.69265    1.253720    1.044170   5.8515   74.20 -0.2435  0.0047  0.2483  1143.8131  0.138187 -414.166459 -414.158663 -414.157719 -414.199088  29.455 -1628.367657 -1638.584131 -1648.067047 -1511.982308
124875  gdb_124876              CC1(CN1)C1=CN=NO1       3.73816    1.252860    1.054680   4.7584   71.67 -0.2578 -0.0343  0.2235  1124.7671  0.124122 -434.021813 -434.013903 -434.012958 -434.054743  29.347 -1549.871929 -1559.128314 -1568.017607 -1440.413024
124876  gdb_124877              CC1(CN1)C1=CNN=C1       3.65761    1.201770    1.013150   1.6670   77.60 -0.2245  0.0263  0.2508  1189.5920  0.150070 -398.125621 -398.117582 -398.116637 -398.158688  30.683 -1751.345616 -1762.298786 -1772.374070 -1628.857742
124877  gdb_124878              CC1(CN1)C1=CNN=N1       3.69494    1.248050    1.042420   2.8447   74.18 -0.2381  0.0022  0.2404  1147.9279  0.137827 -414.165268 -414.157371 -414.156427 -414.198135  29.760 -1627.620294 -1637.773390 -1647.256306 -1511.384292
124878  gdb_124879              CC1(CN1)C1=CON=C1       3.66072    1.219330    0.998220   4.4989   73.88 -0.2443 -0.0081  0.2361  1174.7400  0.136872 -417.975255 -417.967414 -417.966470 -418.008118  29.660 -1669.260536 -1679.449400 -1688.932316 -1553.382214
124879  gdb_124880              CC1(CN1)C1=CON=N1       3.68290    1.236090    1.043570   3.7500   70.51 -0.2536 -0.0365  0.2172  1135.7967  0.124239 -434.020012 -434.012162 -434.011217 -434.052892  29.221 -1548.741785 -1558.035821 -1566.925114 -1439.251505
124880  gdb_124881              CC1(CN1)C1=NC=NN1       3.66988    1.300800    1.074620   3.5351   73.66 -0.2473  0.0120  0.2594  1123.2426  0.138882 -414.195648 -414.187868 -414.186924 -414.228207  29.265 -1646.684017 -1656.910532 -1666.393448 -1530.254743
124881  gdb_124882              CC1(CN1)C1=NC=NO1       3.71269    1.341640    1.067610   3.2420   70.86 -0.2634 -0.0260  0.2374  1103.1434  0.125289 -434.043884 -434.036145 -434.035201 -434.076739  28.562 -1563.721680 -1573.085369 -1581.975289 -1454.215712
124882  gdb_124883              CC1(CN1)C1=NNC=C1       3.63430    1.266500    1.029630   1.1587   78.22 -0.2284  0.0262  0.2546  1168.3143  0.149929 -398.128398 -398.120364 -398.119420 -398.161259  30.851 -1753.088209 -1764.044516 -1774.120428 -1630.471067
124883  gdb_124884              CC1(CN1)C1=NNC=N1       3.68476    1.300790    1.061580   2.0832   73.75 -0.2389  0.0078  0.2467  1130.4303  0.138483 -414.188671 -414.180801 -414.179857 -414.221829  29.509 -1642.305887 -1652.475926 -1661.958842 -1526.252490
124884  gdb_124885              CC1(CN1)C1=NNN=C1       3.69672    1.262190    1.035950   1.8533   73.91 -0.2432 -0.0004  0.2429  1146.4591  0.138490 -414.170168 -414.162294 -414.161350 -414.203073  29.547 -1630.695088 -1640.862616 -1650.345532 -1514.482931
124885  gdb_124886              CC1(CN1)C1=NOC=C1       3.66218    1.266450    1.027450   2.0788   74.26 -0.2516 -0.0065  0.2451  1151.9054  0.136842 -417.979195 -417.971360 -417.970416 -418.011920  29.734 -1671.732922 -1681.925550 -1691.408466 -1555.768003
124886  gdb_124887              CC1(CN1)C1=NOC=N1       3.71104    1.272120    1.079360   2.0199   69.63 -0.2555 -0.0262  0.2293  1114.4945  0.125258 -434.040303 -434.032554 -434.031610 -434.073310  28.578 -1561.474570 -1570.831985 -1579.721905 -1452.063984
124887  gdb_124888              CC1(CN1)C1=NON=C1       3.68882    1.264780    1.030060   4.2473   70.37 -0.2666 -0.0403  0.2263  1133.3736  0.124715 -434.003755 -433.996020 -433.995076 -434.036488  28.839 -1538.540371 -1547.906571 -1556.796491 -1428.957847
124888  gdb_124889              CC1(CN1)C1=NON=N1       3.73776    1.278980    1.066950   3.8239   66.60 -0.2691 -0.0707  0.1983  1100.4781  0.112139 -450.043929 -450.036168 -450.035224 -450.077391  28.234 -1415.145747 -1423.606450 -1431.903374 -1312.398050
124889  gdb_124890              CC1(CO1)C1=CC=NN1       3.71086    1.250460    1.024570   2.6956   74.62 -0.2340  0.0139  0.2479  1154.0340  0.137098 -418.008914 -418.000919 -417.999975 -418.041998  30.050 -1690.381862 -1700.474089 -1709.957005 -1574.642219
124890  gdb_124891              CC1(CO1)C1=CC=NO1       3.73358    1.267760    1.051790   1.9087   71.38 -0.2537 -0.0168  0.2369  1124.5985  0.123794 -437.861995 -437.854137 -437.853192 -437.894952  29.073 -1610.459805 -1619.749449 -1628.638741 -1501.378033
124891  gdb_124892              CC1(CO1)C1=CN=NN1       3.74725    1.262970    1.045940   4.5299   70.45 -0.2536 -0.0059  0.2477  1123.1637  0.125109 -434.047836 -434.040047 -434.039103 -434.080564  28.899 -1566.201596 -1575.533909 -1584.423829 -1456.615934
124892  gdb_124893              CC1(CO1)C1=CN=NO1       3.78733    1.260880    1.055600   3.4790   67.93 -0.2700 -0.0431  0.2269  1104.6065  0.111154 -453.903253 -453.895388 -453.894444 -453.936189  28.715 -1487.745400 -1496.141471 -1504.438395 -1385.027825
124893  gdb_124894              CC1(CO1)C1=CNN=C1       3.70783    1.214520    1.012310   1.0314   73.81 -0.2347  0.0185  0.2532  1168.1577  0.137159 -418.009382 -418.001397 -418.000453 -418.042432  30.022 -1690.675536 -1700.774038 -1710.256954 -1574.914558
124894  gdb_124895              CC1(CO1)C1=CNN=N1       3.74270    1.257410    1.043380   2.7879   70.40 -0.2503 -0.0051  0.2452  1127.2478  0.124900 -434.047960 -434.040112 -434.039168 -434.080855  29.093 -1566.279407 -1575.574698 -1584.464618 -1456.798539
124895  gdb_124896              CC1(CO1)C1=CON=C1       3.71123    1.228510    1.000010   3.4978   70.15 -0.2561 -0.0164  0.2397  1153.4393  0.123891 -437.858381 -437.850568 -437.849624 -437.891322  29.035 -1608.191988 -1617.509869 -1626.399789 -1499.100176
124896  gdb_124897              CC1(CO1)C1=CON=N1       3.73233    1.246280    1.043310   2.5567   66.81 -0.2684 -0.0443  0.2241  1115.3787  0.111279 -453.901819 -453.894012 -453.893068 -453.934737  28.573 -1486.845552 -1495.278018 -1503.574942 -1384.116682
124897  gdb_124898              CC1(CO1)C1=NC=NO1       3.76521    1.349510    1.070610   2.4415   67.04 -0.2820 -0.0378  0.2443  1083.0592  0.112374 -453.925354 -453.917669 -453.916724 -453.958269  27.885 -1501.613977 -1510.122999 -1518.419295 -1398.883223
124898  gdb_124899              CC1(CO1)C1=NNC=C1       3.67995    1.275530    1.032030   2.6508   74.40 -0.2401  0.0181  0.2581  1147.1708  0.136972 -418.012105 -418.004108 -418.003164 -418.045015  30.195 -1692.384243 -1702.475215 -1711.958131 -1576.535414
124899  gdb_124900              CC1(CO1)C1=NNN=C1       3.74528    1.271870    1.037900   1.7347   70.16 -0.2567 -0.0083  0.2484  1125.4295  0.125560 -434.053069 -434.045246 -434.044302 -434.085961  28.873 -1569.485350 -1578.796329 -1587.686249 -1460.002600
124900  gdb_124901              CC1(CO1)C1=NOC=C1       3.70886    1.273080    1.031090   1.8733   70.48 -0.2671 -0.0155  0.2516  1130.9711  0.123823 -437.861720 -437.853908 -437.852963 -437.894532  29.115 -1610.287240 -1619.605749 -1628.495042 -1501.114480
124901  gdb_124902              CC1(CO1)C1=NOC=N1       3.76108    1.280630    1.079560   1.7814   65.97 -0.2760 -0.0358  0.2402  1094.8494  0.112322 -453.922493 -453.914800 -453.913855 -453.955524  27.920 -1499.818674 -1508.322676 -1516.618972 -1397.160711
124902  gdb_124903              CC1(CO1)C1=NON=C1       3.73770    1.271770    1.033430   3.1112   66.70 -0.2880 -0.0494  0.2386  1112.6070  0.111704 -453.885356 -453.877652 -453.876708 -453.918154  28.208 -1476.514872 -1485.011971 -1493.308895 -1373.710700
124903  gdb_124904              CC1(CO1)C1=NON=N1       3.78938    1.289570    1.064910   2.8474   62.98 -0.2905 -0.0798  0.2108  1081.2223  0.099167 -469.925334 -469.917624 -469.916680 -469.958955  27.597 -1352.997255 -1360.601409 -1368.305337 -1257.086897
124904  gdb_124905              CC1(O)CN2N=CC=C12       3.55216    1.331690    1.206160   1.5408   75.18 -0.2432  0.0198  0.2630  1069.5717  0.137099 -417.992181 -417.984312 -417.983368 -418.024528  30.134 -1679.881754 -1690.053047 -1699.535963 -1563.679637
124905  gdb_124906              CC1(O)CN2N=CN=C12       3.57370    1.364970    1.238300   3.3105   70.30 -0.2566  0.0146  0.2713  1036.7426  0.125305 -434.048725 -434.040849 -434.039904 -434.081292  29.184 -1566.759451 -1576.037172 -1584.926464 -1457.072760
124906  gdb_124907              CC1(O)CN2N=NC=C12       3.62819    1.321600    1.208150   5.3369   71.19 -0.2548  0.0061  0.2609  1051.8646  0.124752 -434.024400 -434.016580 -434.015635 -434.056694  29.382 -1551.495295 -1560.808156 -1569.697448 -1441.637294
124907  gdb_124908              CC12CC1C1=CC=NN21       3.69873    1.581810    1.289160   2.8625   78.89 -0.2299  0.0046  0.2345   995.8836  0.137975 -380.829657 -380.822557 -380.821613 -380.860942  28.111 -1714.572334 -1725.226809 -1734.709725 -1597.959826
124908  gdb_124909              CC12CC1C1=CN=NN21       3.79059    1.553930    1.272000   5.3147   75.00 -0.2452 -0.0094  0.2357   986.1806  0.125732 -396.862855 -396.855803 -396.854858 -396.894234  27.340 -1586.800206 -1596.595622 -1605.484914 -1476.624058
124909  gdb_124910              CC12CC1C1=NC=NN21       3.80486    1.596650    1.313100   3.7669   73.67 -0.2505 -0.0120  0.2385   966.8292  0.126434 -396.888055 -396.881121 -396.880177 -396.919239  26.970 -1602.613433 -1612.482894 -1621.372814 -1492.314921
124910  gdb_124911              CC12CC1N1N=CC=C21       3.89372    1.495850    1.259280   3.1255   78.82 -0.2313  0.0032  0.2344  1015.8316  0.138017 -380.827025 -380.819925 -380.818981 -380.858319  28.079 -1712.920730 -1723.575205 -1733.058121 -1596.313870
124911  gdb_124912              CC12CC1N1N=CN=C21       3.92792    1.538600    1.294270   3.6396   73.66 -0.2515 -0.0134  0.2381   980.8995  0.126506 -396.885628 -396.878680 -396.877735 -396.916848  26.934 -1601.090469 -1610.951145 -1619.840437 -1490.814547
124912  gdb_124913              CC12CC1N1N=NC=C21       3.97648    1.478490    1.242840   5.4577   74.89 -0.2468 -0.0111  0.2357  1004.6782  0.125764 -396.860123 -396.853083 -396.852138 -396.891483  27.313 -1585.085851 -1594.888797 -1603.778090 -1474.897781
124913  gdb_124914            Cc1c(c(n[nH]1)N)C#C       2.00438    1.888570    0.979300   1.9077   81.76 -0.1996  0.0088  0.2085  1158.4619  0.124341 -396.933790 -396.924637 -396.923693 -396.967864  33.661 -1631.312557 -1639.789576 -1648.679496 -1522.827546
124914  gdb_124915               Cc1c(c(no1)N)C#C       2.04285    1.872560    0.983810   2.6883   77.57 -0.2296 -0.0150  0.2146  1140.4232  0.111430 -416.787388 -416.778605 -416.777660 -416.820786  32.399 -1551.714923 -1559.535568 -1567.831864 -1449.543280
124915  gdb_124916            Cc1c(c(n[nH]1)O)C#C       2.01706    1.884200    0.980150   2.7574   77.47 -0.2133  0.0049  0.2182  1140.1534  0.112082 -416.811098 -416.802296 -416.801352 -416.844780  32.272 -1566.593161 -1574.401883 -1582.698807 -1464.599731
124916  gdb_124917               Cc1c(c(no1)O)C#C       2.03325    1.885820    0.984380   1.4573   73.52 -0.2365 -0.0205  0.2160  1122.8483  0.099233 -436.663098 -436.654674 -436.653730 -436.696268  30.834 -1485.992768 -1493.150135 -1500.854063 -1390.415617
124917  gdb_124918            Cc1c(c(n[nH]1)N)C#N       1.99511    1.915430    0.984110   4.2767   75.56 -0.2212 -0.0114  0.2098  1132.6589  0.114355 -413.041388 -413.032678 -413.031734 -413.075575  31.230 -1550.227099 -1558.092924 -1566.389848 -1448.190371
124918  gdb_124919               Cc1c(c(no1)N)C#N       2.02975    1.901190    0.988490   1.4481   71.63 -0.2502 -0.0369  0.2133  1114.9700  0.101214 -432.892475 -432.884064 -432.883120 -432.925778  30.201 -1469.053790 -1476.218688 -1483.922616 -1373.199908
124919  gdb_124920            Cc1c(c(n[nH]1)O)C#N       2.02081    1.902330    0.985930   5.7006   71.31 -0.2449 -0.0164  0.2285  1113.4537  0.102111 -432.918093 -432.909727 -432.908782 -432.951986  29.776 -1485.129315 -1492.322451 -1500.025752 -1389.645663
124920  gdb_124921               Cc1c(c(no1)O)C#N       2.02976    1.909490    0.989960   2.7857   67.63 -0.2738 -0.0434  0.2304  1096.5167  0.089075 -452.767429 -452.759404 -452.758460 -452.800452  28.566 -1402.857238 -1409.375801 -1416.486733 -1313.565217
124921  gdb_124922             CC1=C(C)C(=N)C=NO1       2.28919    1.836080    1.031780   1.3421   81.78 -0.2292 -0.0496  0.1797  1126.3599  0.135312 -418.000099 -417.991361 -417.990417 -418.034022  31.716 -1684.850370 -1694.476358 -1703.959274 -1569.637207
124922  gdb_124923             CC1=C(C)C(=N)N=NN1       2.31460    1.847070    1.040430   5.3873   82.08 -0.2154 -0.0456  0.1698  1117.6574  0.136221 -414.180266 -414.171448 -414.170504 -414.214174  32.014 -1637.031674 -1646.606834 -1656.089750 -1521.448909
124923  gdb_124924             CC1=C(C)C(=N)N=NO1       2.32850    1.843760    1.042160   2.8852   78.84 -0.2392 -0.0736  0.1656  1102.9213  0.122169 -434.036421 -434.027571 -434.026627 -434.070483  31.717 -1559.038580 -1567.705107 -1576.595027 -1450.290016
124924  gdb_124925             CC1=C(C)C(=N)NN=C1       2.26476    1.836840    1.026990   1.7503   84.80 -0.2040 -0.0445  0.1595  1144.1036  0.148752 -398.157924 -398.149157 -398.148213 -398.191555  32.489 -1771.616039 -1782.112382 -1792.188294 -1649.482080
124925  gdb_124926             CC1=C(C)C(=N)NN=N1       2.31621    1.854770    1.043170   0.5393   81.10 -0.2264 -0.0621  0.1643  1115.1195  0.136152 -414.185309 -414.176601 -414.175657 -414.219035  31.767 -1640.196202 -1649.840388 -1659.323304 -1524.499230
124926  gdb_124927             CC1=C(C)C(=N)ON=C1       2.27983    1.837280    1.030240   3.6958   80.79 -0.2309 -0.0658  0.1651  1127.9747  0.134936 -418.006687 -417.997821 -417.996877 -418.041276  31.862 -1688.984399 -1698.530066 -1708.012982 -1574.189158
124927  gdb_124928             CC1=C(C)C(=N)ON=N1       2.32487    1.848610    1.042980   3.0379   77.55 -0.2507 -0.0871  0.1636  1102.2000  0.121887 -434.041286 -434.032280 -434.031336 -434.076749  31.744 -1562.091412 -1570.660047 -1579.549967 -1454.221987
124928  gdb_124929              Cc1c([nH]nc1C#C)C       3.26927    1.272180    0.926340   3.2573   85.35 -0.2242  0.0001  0.2242  1238.3794  0.135108 -380.877233 -380.867859 -380.866915 -380.911907  33.550 -1744.426702 -1753.654222 -1763.137138 -1629.940822
124929  gdb_124930              Cc1c([nH]nc1C#N)C       3.26369    1.279510    0.929790   6.8736   78.96 -0.2521 -0.0229  0.2292  1210.2871  0.125027 -396.983266 -396.974307 -396.973363 -397.017746  31.251 -1662.359192 -1670.957948 -1679.847868 -1554.128950
124930  gdb_124931                 Cc1c(onc1C#C)C       3.30816    1.276130    0.931530   3.4830   81.04 -0.2484 -0.0299  0.2186  1219.3745  0.121984 -400.728806 -400.719619 -400.718675 -400.763514  32.455 -1663.558362 -1672.014673 -1680.904593 -1555.831382
124931  gdb_124932                 Cc1c(onc1C#N)C       3.30193    1.282430    0.934400   5.6634   75.03 -0.2701 -0.0550  0.2151  1192.4536  0.111637 -416.831308 -416.822461 -416.821516 -416.866023  30.374 -1579.275118 -1587.055602 -1595.351899 -1477.929905
124932  gdb_124933              Cc1c([nH]ncc1=O)C       2.26630    1.845410    1.030150   5.6460   79.38 -0.2207 -0.0321  0.1886  1122.2269  0.136382 -418.051895 -418.043057 -418.042113 -418.086982  31.635 -1717.352826 -1726.916063 -1736.398979 -1602.870084
124933  gdb_124934                 Cc1c(oncc1=O)C       2.28117    1.848590    1.034250   3.3268   75.70 -0.2465 -0.0617  0.1848  1106.0652  0.122709 -437.896304 -437.887534 -437.886590 -437.930866  30.934 -1631.989012 -1640.706367 -1649.596287 -1523.914392
124934  gdb_124935             CC1=C(C)C(=O)N=NO1       2.13358    0.943240    0.686620   3.9667   68.58 -0.2429 -0.0433  0.1996  1576.0994  0.104913 -454.019694 -454.007462 -454.006518 -454.063450  36.311 -1560.813176 -1566.468914 -1574.765838 -1464.885248
124935  gdb_124936              Cc1cn[nH]c(=O)c1C       2.28226    1.838490    1.031210   3.3463   78.81 -0.2294 -0.0548  0.1745  1122.3102  0.136557 -418.065927 -418.057249 -418.056305 -418.100065  31.287 -1726.158032 -1735.821671 -1745.304587 -1611.079784
124936  gdb_124937             CC1=C(C)C(=O)NN=N1       2.32673    1.862050    1.047710   1.9227   75.16 -0.2525 -0.0726  0.1798  1093.2532  0.123923 -434.091867 -434.083231 -434.082287 -434.126259  30.591 -1593.831444 -1602.632258 -1611.522178 -1485.289958
124937  gdb_124938                 Cc1cnoc(=O)c1C       2.29123    1.844240    1.034780   5.5960   74.96 -0.2580 -0.0768  0.1812  1107.1500  0.122685 -437.908429 -437.899637 -437.898693 -437.943827  30.887 -1639.597558 -1648.301108 -1657.191028 -1532.047536
124938  gdb_124939             CC1=C(C)C(=O)ON=N1       2.34453    1.848740    1.046910   4.8107   71.86 -0.2711 -0.0942  0.1769  1082.4380  0.109847 -453.941466 -453.932732 -453.931788 -453.975542  30.716 -1511.724402 -1519.575167 -1527.872091 -1409.722186
124939  gdb_124940              Cc1c([nH]nc1C=O)C       3.21185    1.220050    0.894010   5.9931   79.08 -0.2407 -0.0430  0.1977  1265.9546  0.135595 -418.052084 -418.042844 -418.041900 -418.087371  32.008 -1717.471425 -1726.782404 -1736.265320 -1603.114185
124940  gdb_124941                 Cc1c(onc1C=O)C       3.11914    1.325500    0.941010   3.1962   74.21 -0.2585 -0.0656  0.1928  1196.7980  0.122627 -437.908280 -437.899354 -437.898410 -437.942439  31.044 -1639.504059 -1648.123523 -1657.013443 -1531.176553
124941  gdb_124942               Cc1c([nH]nc1CO)C       2.88304    1.241120    0.926210   3.2722   79.20 -0.2252  0.0238  0.2490  1283.9236  0.159356 -419.239314 -419.229509 -419.228565 -419.274541  34.781 -1834.617315 -1845.350857 -1856.019765 -1706.851463
124942  gdb_124943                  Cc1c(onc1CO)C       2.91458    1.246420    0.933560   2.3809   75.41 -0.2424 -0.0053  0.2371  1263.1971  0.146360 -439.093415 -439.083879 -439.082934 -439.128239  33.658 -1755.335318 -1765.349107 -1775.424391 -1634.054144
124943  gdb_124944                 Cc1cnn(c1C)C=O       3.28121    1.275620    0.929130   5.1482   79.70 -0.2466 -0.0436  0.2030  1227.7026  0.135679 -418.056556 -418.047657 -418.046713 -418.090854  31.429 -1720.277645 -1729.802605 -1739.285521 -1605.299799
124944  gdb_124945               Cc1c(n(nn1)C=O)C       3.29997    1.292450    0.939570   5.9014   75.25 -0.2594 -0.0651  0.1943  1202.6681  0.123214 -434.091329 -434.082501 -434.081557 -434.125381  30.760 -1593.493845 -1602.174177 -1611.064097 -1484.739005
124945  gdb_124946            Cc1c(cn[nH]1)C(=O)N       2.69682    1.499740    0.973500   1.5784   73.06 -0.2435 -0.0073  0.2362  1149.8901  0.126037 -434.135056 -434.126396 -434.125452 -434.169482  31.200 -1620.932931 -1629.718684 -1638.608604 -1512.412779
124946  gdb_124947             Cc1c(cn[nH]1)C2CC2       2.92791    1.267050    0.956680   2.6525   83.07 -0.2125  0.0283  0.2408  1257.7216  0.160897 -382.086831 -382.078124 -382.077180 -382.121727  31.918 -1875.608713 -1887.031887 -1897.700795 -1747.891179
124947  gdb_124948              CC1=C(C=NN1)C1CN1       2.87430    1.365740    0.979450   3.5563   78.04 -0.2334  0.0178  0.2512  1194.1349  0.150008 -398.125874 -398.117420 -398.116476 -398.159992  30.753 -1751.504376 -1762.197129 -1772.273041 -1629.676014
124948  gdb_124949              CC1=C(C=NN1)C1CO1       2.99924    1.282400    0.960380   3.8424   75.82 -0.2276  0.0202  0.2479  1209.3456  0.137023 -418.009037 -418.000683 -417.999739 -418.043005  30.083 -1690.459045 -1700.325997 -1709.808913 -1575.274121
124949  gdb_124950             Cc1c(cn[nH]1)N2CC2       2.94296    1.356800    1.007600   1.4268   79.75 -0.2197  0.0256  0.2452  1190.8197  0.149136 -398.118261 -398.109847 -398.108903 -398.152297  30.947 -1746.727150 -1757.445004 -1767.520916 -1624.847332
124950  gdb_124951               Cc1c(cno1)C(=O)N       2.74629    1.489200    0.974910   2.4080   69.41 -0.2600 -0.0297  0.2303  1133.9741  0.112653 -453.985799 -453.977340 -453.976396 -454.019558  30.347 -1539.543758 -1547.567088 -1555.864012 -1437.342622
124951  gdb_124952                Cc1c(cno1)C2CC2       3.00177    1.255870    0.957920   3.4676   79.52 -0.2305 -0.0034  0.2271  1241.9289  0.147832 -401.940685 -401.932267 -401.931323 -401.974731  30.821 -1796.171721 -1806.887693 -1816.963605 -1674.658369
124952  gdb_124953              CC1=C(C=NO1)C1CN1       2.93443    1.361140    0.984070   2.7512   74.47 -0.2527 -0.0134  0.2393  1174.8133  0.136862 -417.978700 -417.970495 -417.969551 -418.012389  29.724 -1671.422305 -1681.382755 -1690.865671 -1556.062305
124953  gdb_124954              CC1=C(C=NO1)C1CO1       3.07916    1.270680    0.961980   3.5538   72.27 -0.2462 -0.0123  0.2339  1193.4504  0.123809 -437.861906 -437.853760 -437.852816 -437.895653  29.068 -1610.403957 -1619.512878 -1628.402798 -1501.817917
124954  gdb_124955                Cc1c(cno1)N2CC2       3.01164    1.343500    1.008050   3.0498   76.29 -0.2375 -0.0062  0.2312  1176.2274  0.135929 -417.970924 -417.962735 -417.961790 -418.004575  29.905 -1666.542795 -1676.513285 -1685.995574 -1551.158950
124955  gdb_124956            Cc1c(c(n[nH]1)C)C=O       2.25420    1.660480    0.967600   4.7344   78.67 -0.2420 -0.0349  0.2071  1184.6426  0.135737 -418.062705 -418.053580 -418.052636 -418.097282  32.034 -1724.136198 -1733.519340 -1743.002256 -1609.333427
124956  gdb_124957               Cc1c(c(on1)C)C=O       2.28989    1.652600    0.971370   2.6995   74.69 -0.2596 -0.0534  0.2062  1167.0176  0.122539 -437.914958 -437.906072 -437.905128 -437.948947  31.127 -1643.694565 -1652.339129 -1661.229049 -1535.260382
124957  gdb_124958            Cc1c(c(n[nH]1)N)C=O       2.36190    1.667280    0.984180   4.0697   76.23 -0.2081 -0.0323  0.1758  1143.9694  0.125375 -434.118226 -434.109561 -434.108617 -434.151882  31.669 -1610.371954 -1619.154570 -1628.044490 -1501.368621
124958  gdb_124959               Cc1c(c(no1)N)C=O       2.40040    1.661760    0.988680   2.1810   71.84 -0.2337 -0.0538  0.1799  1125.7477  0.112048 -453.970373 -453.961863 -453.960918 -454.003716  30.828 -1529.863804 -1537.855132 -1546.151428 -1427.401625
124959  gdb_124960            Cc1c(c(n[nH]1)O)C=O       2.49017    1.645920    0.997080   5.7292   71.54 -0.2349 -0.0486  0.1864  1115.3159  0.113533 -453.997029 -453.988866 -453.987921 -454.030503  29.454 -1546.590684 -1554.799757 -1563.096054 -1444.210708
124960  gdb_124961               Cc1c(c(no1)O)C=O       2.52621    1.642350    1.001490   4.7660   67.60 -0.2635 -0.0710  0.1925  1097.6615  0.100166 -473.846580 -473.838584 -473.837640 -473.879678  28.608 -1464.453521 -1471.878835 -1479.582763 -1368.575166
124961  gdb_124962              Cc1c(cn[nH]1)CC#C       2.99688    1.221070    0.958180   2.3555   79.66 -0.2285  0.0234  0.2520  1224.8612  0.136033 -380.865054 -380.856109 -380.855165 -380.899535  32.379 -1736.784270 -1746.280991 -1755.763907 -1622.177281
124962  gdb_124963                 Cc1c(cno1)CC#C       3.09030    1.219650    0.949460   2.9923   76.01 -0.2470 -0.0100  0.2370  1210.6062  0.122810 -400.717392 -400.708628 -400.707683 -400.751856  31.351 -1656.395974 -1665.117722 -1674.007014 -1548.515882
124963  gdb_124964              Cc1c(nn[nH]1)CC#C       3.06445    1.252950    0.960120   4.3239   75.99 -0.2448  0.0002  0.2450  1196.9516  0.123946 -396.904202 -396.895471 -396.894527 -396.938386  31.362 -1612.745821 -1621.487649 -1630.377569 -1504.329836
124964  gdb_124965                 Cc1c(nno1)CC#C       3.14373    1.252900    0.952200   3.7900   72.55 -0.2613 -0.0360  0.2253  1182.5037  0.110376 -416.761901 -416.753261 -416.752317 -416.796070  30.791 -1535.721601 -1543.631979 -1551.928903 -1434.033768
124965  gdb_124966                Cc1cn[nH]c1CC#C       3.15592    1.195330    0.876310   2.5550   80.15 -0.2255  0.0278  0.2533  1284.5457  0.135829 -380.865550 -380.856507 -380.855563 -380.901289  32.299 -1737.095514 -1746.530739 -1756.013655 -1623.277932
124966  gdb_124967              Cc1c([nH]nn1)CC#C       3.33719    1.176290    0.879150   4.4631   76.35 -0.2414  0.0062  0.2476  1264.5692  0.123725 -396.904206 -396.895358 -396.894414 -396.939408  31.293 -1612.748331 -1621.416740 -1630.306660 -1504.971150
124967  gdb_124968                   Cc1cnoc1CC#C       3.02526    1.246480    0.952400   3.0267   76.26 -0.2470 -0.0087  0.2384  1207.7683  0.122867 -400.715787 -400.707033 -400.706089 -400.750219  31.335 -1655.388822 -1664.116845 -1673.006765 -1547.488650
124968  gdb_124969                 Cc1c(onn1)CC#C       3.16760    1.251960    0.946180   3.8659   72.69 -0.2604 -0.0347  0.2257  1185.4327  0.110279 -416.759608 -416.750893 -416.749949 -416.794199  30.841 -1534.282723 -1542.146038 -1550.442962 -1432.859698
124969  gdb_124970              Cc1c(cn[nH]1)CC#N       3.05898    1.238270    0.961880   3.0717   74.61 -0.2435  0.0120  0.2555  1190.3025  0.125879 -396.973913 -396.965395 -396.964450 -397.008104  30.180 -1656.490101 -1665.365588 -1674.254880 -1548.078508
124970  gdb_124971                 Cc1c(cno1)CC#N       3.14737    1.233140    0.950600   2.7219   71.13 -0.2631 -0.0227  0.2403  1179.0480  0.112524 -416.824619 -416.816233 -416.815288 -416.858911  29.251 -1575.077710 -1583.147476 -1591.443773 -1473.467061
124971  gdb_124972              Cc1c(nn[nH]1)CC#N       3.10876    1.269610    0.963690   3.9719   70.99 -0.2610 -0.0119  0.2491  1164.1378  0.113661 -413.012415 -413.004042 -413.003098 -413.046588  29.223 -1532.046281 -1540.123577 -1548.420501 -1430.000767
124972  gdb_124973                 Cc1c(nno1)CC#N       3.19432    1.267220    0.953110   2.1528   67.71 -0.2791 -0.0494  0.2298  1151.5996  0.099996 -432.868508 -432.860196 -432.859251 -432.902731  28.728 -1454.014282 -1461.241303 -1468.944603 -1358.737708
124973  gdb_124974                Cc1cn[nH]c1CC#N       3.14680    1.202870    0.881540   3.7724   75.15 -0.2420  0.0109  0.2530  1253.4458  0.125525 -396.971563 -396.962888 -396.961944 -397.006792  30.256 -1655.015454 -1663.792423 -1672.682343 -1547.255216
124974  gdb_124975              Cc1c([nH]nn1)CC#N       3.33772    1.183360    0.883180   3.8834   71.42 -0.2582 -0.0099  0.2483  1233.8750  0.113324 -413.009166 -413.000655 -412.999711 -413.044462  29.279 -1530.007504 -1537.998204 -1546.295128 -1428.666683
124975  gdb_124976                   Cc1cnoc1CC#N       3.08561    1.255820    0.950560   2.3945   71.33 -0.2637 -0.0249  0.2388  1178.8003  0.112459 -416.822095 -416.813644 -416.812700 -416.856738  29.290 -1573.493878 -1581.522855 -1589.819779 -1472.103484
124976  gdb_124977                 Cc1c(onn1)CC#N       3.25709    1.262240    0.939630   2.0191   67.84 -0.2770 -0.0505  0.2265  1157.6035  0.099844 -432.864722 -432.856330 -432.855386 -432.899372  28.843 -1451.638533 -1458.815353 -1466.519281 -1356.629905
124977  gdb_124978              Cc1c(cn[nH]1)CC=O       2.97809    1.226080    0.947320   1.3600   75.85 -0.2312 -0.0235  0.2077  1216.4598  0.136280 -418.045906 -418.037085 -418.036140 -418.080465  31.053 -1713.594675 -1723.168579 -1732.650868 -1598.780608
124978  gdb_124979                 Cc1c(cno1)CC=O       3.04757    1.211030    0.937390   1.8956   72.11 -0.2483 -0.0347  0.2135  1208.2647  0.122907 -437.897579 -437.888873 -437.887929 -437.932314  30.116 -1632.789086 -1641.546601 -1650.436521 -1524.823025
124979  gdb_124980              Cc1c(nn[nH]1)CC=O       2.98189    1.256320    0.958450   3.1011   72.01 -0.2440 -0.0306  0.2134  1187.9504  0.124104 -434.084604 -434.075922 -434.074978 -434.119185  30.085 -1589.273847 -1598.045795 -1606.935715 -1480.850959
124980  gdb_124981                 Cc1c(nno1)CC=O       3.02448    1.243920    0.951150   1.8855   68.69 -0.2581 -0.0446  0.2135  1178.5796  0.110379 -453.941696 -453.933051 -453.932107 -453.976367  29.638 -1511.868729 -1519.775342 -1528.072266 -1410.239881
124981  gdb_124982                Cc1cn[nH]c1CC=O       2.88072    1.154830    0.881260   2.5748   76.54 -0.2360 -0.0344  0.2016  1291.8512  0.135879 -418.043691 -418.034649 -418.033705 -418.079740  31.183 -1712.204742 -1721.639967 -1731.122883 -1598.325664
124982  gdb_124983              Cc1c([nH]nn1)CC=O       3.03036    1.137200    0.882330   3.2261   72.61 -0.2504 -0.0446  0.2057  1272.6970  0.123680 -434.081860 -434.072962 -434.072017 -434.118034  30.207 -1587.551962 -1596.188368 -1605.077661 -1480.128696
124983  gdb_124984                   Cc1cnoc1CC=O       2.94786    1.213150    0.931610   1.4069   72.62 -0.2492 -0.0442  0.2050  1219.8214  0.122834 -437.896168 -437.887394 -437.886450 -437.931382  30.152 -1631.903670 -1640.618515 -1649.508435 -1524.238186
124984  gdb_124985                 Cc1c(onn1)CC=O       2.96597    1.124550    0.884980   2.4032   69.50 -0.2597 -0.0536  0.2061  1263.3589  0.110011 -453.939744 -453.930968 -453.930024 -453.975083  29.825 -1510.643831 -1518.468241 -1526.765165 -1409.434160
124985  gdb_124986               Cc1c(cn[nH]1)CCO       3.04251    0.980880    0.789750   2.7328   78.15 -0.2257  0.0258  0.2516  1441.7844  0.159936 -419.231098 -419.221518 -419.220574 -419.266869  33.731 -1829.461701 -1840.336432 -1851.005340 -1702.037214
124986  gdb_124987                  Cc1c(cno1)CCO       3.10061    0.967780    0.782460   2.9914   74.69 -0.2443 -0.0059  0.2385  1436.4947  0.146790 -439.084667 -439.075336 -439.074392 -439.120091  32.679 -1749.845870 -1759.988297 -1770.064210 -1628.941200
124987  gdb_124988               Cc1c(nn[nH]1)CCO       3.03840    0.993520    0.796090   3.7531   74.70 -0.2399  0.0011  0.2411  1419.4564  0.148025 -435.271091 -435.261778 -435.260834 -435.306549  32.686 -1705.953498 -1716.106593 -1726.182505 -1584.709974
124988  gdb_124989                  Cc1c(nno1)CCO       3.10615    0.981380    0.790700   2.9362   71.51 -0.2553 -0.0343  0.2210  1411.0316  0.134404 -455.129814 -455.120585 -455.119640 -455.165132  32.168 -1629.571847 -1638.889101 -1648.371389 -1514.978036
124989  gdb_124990                 Cc1cn[nH]c1CCO       2.97011    1.005540    0.800560   2.4125   78.19 -0.2247  0.0265  0.2513  1428.6537  0.159967 -419.230566 -419.221000 -419.220056 -419.266223  33.725 -1829.127867 -1840.011383 -1850.680291 -1701.631843
124990  gdb_124991               Cc1c([nH]nn1)CCO       3.08217    0.993460    0.799780   4.2702   74.46 -0.2403  0.0041  0.2444  1411.9451  0.147790 -435.269740 -435.260308 -435.259364 -435.305572  32.730 -1705.105733 -1715.184155 -1725.260067 -1584.096897
124991  gdb_124992                    Cc1cnoc1CCO       2.98715    1.010620    0.796740   2.7855   75.09 -0.2437 -0.0051  0.2386  1420.9892  0.146841 -439.084341 -439.074981 -439.074037 -439.119822  32.689 -1749.641302 -1759.765532 -1769.841444 -1628.772401
124992  gdb_124993                  Cc1c(onn1)CCO       3.13742    0.994660    0.794730   3.5589   71.71 -0.2575 -0.0320  0.2256  1404.6849  0.134262 -455.128892 -455.119550 -455.118606 -455.164455  32.207 -1628.993284 -1638.239629 -1647.722545 -1514.553212
124993  gdb_124994                  Cc1c(onc1O)CN       2.97223    1.216130    0.921110   1.8055   71.83 -0.2389 -0.0016  0.2373  1254.8420  0.136182 -455.143157 -455.134018 -455.133074 -455.177692  32.790 -1637.944700 -1647.318429 -1656.801345 -1522.859549
124994  gdb_124995             Cc1c(c(n[nH]1)N)CO       2.15599    1.615150    0.973370   3.0774   75.91 -0.1955  0.0304  0.2258  1200.8330  0.148944 -435.291027 -435.281691 -435.280747 -435.325127  34.351 -1718.463517 -1728.602180 -1738.678092 -1596.367836
124995  gdb_124996                Cc1c(c(no1)N)CO       2.20726    1.602070    0.977320   2.9603   72.11 -0.2246  0.0054  0.2300  1182.4902  0.136134 -455.146919 -455.137952 -455.137008 -455.180629  33.007 -1640.305388 -1649.787049 -1659.269965 -1524.702543
124996  gdb_124997             Cc1c(c(n[nH]1)O)CO       2.09096    1.637750    0.968110   2.1635   71.44 -0.2198  0.0212  0.2410  1185.6566  0.136467 -455.169326 -455.160152 -455.159208 -455.203414  33.297 -1654.365983 -1663.717749 -1673.200665 -1539.000335
124997  gdb_124998                Cc1c(c(no1)O)CO       2.12574    1.633930    0.964630   0.9577   67.78 -0.2464 -0.0052  0.2411  1171.2517  0.123583 -475.022471 -475.013626 -475.012682 -475.056324  31.923 -1574.484087 -1583.153751 -1592.043671 -1465.708539
124998  gdb_124999               Cc1c([nH]nc1N)CO       3.10779    1.195560    0.882290   3.2978   76.09 -0.1946  0.0338  0.2284  1291.5394  0.148364 -435.286066 -435.276459 -435.275515 -435.320610  34.604 -1715.350445 -1725.319053 -1735.394965 -1593.533378
124999  gdb_125000               Cc1c([nH]nc1O)CO       3.12052    1.200390    0.883290   3.1011   71.81 -0.2094  0.0290  0.2384  1266.9758  0.135955 -455.166826 -455.157450 -455.156506 -455.201449  33.440 -1652.797210 -1662.022220 -1671.505136 -1537.767280
125000  gdb_125001                  Cc1c(onc1N)CO       2.94601    1.273040    0.925730   2.8014   71.94 -0.2291  0.0008  0.2299  1230.6761  0.135789 -455.141371 -455.132193 -455.131249 -455.175459  33.334 -1636.823969 -1646.173225 -1655.656141 -1521.458321
125001  gdb_125002                  Cc1c(onc1O)CO       2.96207    1.273740    0.928250   1.0741   67.96 -0.2471 -0.0067  0.2405  1208.1029  0.123564 -475.020231 -475.011364 -475.010420 -475.054181  31.919 -1573.078467 -1581.734326 -1590.624246 -1464.363788
125002  gdb_125003             CC1=C(N)C(=N)C=NN1       2.32523    1.864110    1.042580   3.7274   84.49 -0.1797 -0.0178  0.1619  1107.6834  0.138381 -414.207183 -414.198777 -414.197833 -414.239965  32.166 -1653.922334 -1663.756027 -1673.238943 -1537.632993
125003  gdb_125004             CC1=C(N)C(=N)C=NO1       2.34420    1.867100    1.047350   1.8777   80.45 -0.2034 -0.0472  0.1562  1090.4081  0.124856 -434.052182 -434.043903 -434.042959 -434.084942  31.266 -1568.928750 -1577.953584 -1586.843504 -1459.363168
125004  gdb_125005             CC1=C(N)C(=N)N=NN1       2.38356    1.874490    1.057190   5.5205   80.77 -0.1940 -0.0359  0.1581  1081.0669  0.125858 -430.235221 -430.226883 -430.225939 -430.268009  31.491 -1522.912260 -1531.899444 -1540.789364 -1413.004058
125005  gdb_125006             CC1=C(N)C(=N)N=NO1       2.39457    1.875430    1.059860   3.5609   77.76 -0.2121 -0.0683  0.1438  1065.8064  0.111818 -450.087530 -450.079165 -450.078220 -450.120491  31.125 -1442.505767 -1450.587455 -1458.883751 -1339.443688
125006  gdb_125007             CC1=C(N)C(=N)NN=C1       2.33494    1.861940    1.043060   1.6607   82.69 -0.1878 -0.0232  0.1646  1107.7783  0.138341 -414.218883 -414.210531 -414.209587 -414.251443  32.213 -1661.264189 -1671.131768 -1680.614684 -1544.835542
125007  gdb_125008             CC1=C(N)C(=N)NN=N1       2.39407    1.876920    1.059390   2.1677   79.64 -0.2040 -0.0409  0.1631  1079.1204  0.125575 -430.245637 -430.237305 -430.236360 -430.278258  31.659 -1529.448393 -1538.439342 -1547.328635 -1419.435398
125008  gdb_125009             CC1=C(N)C(=N)ON=C1       2.35740    1.858080    1.046130   4.1541   79.03 -0.2090 -0.0446  0.1644  1091.9364  0.124466 -434.068177 -434.059703 -434.058759 -434.101143  31.694 -1578.965756 -1587.868226 -1596.758146 -1469.529442
125009  gdb_125010             CC1=C(N)C(=N)ON=N1       2.40931    1.841000    1.050430   4.4706   76.87 -0.2278 -0.0650  0.1628  1073.3041  0.111010 -450.105806 -450.096967 -450.096023 -450.139248  32.010 -1453.974121 -1461.758370 -1470.055294 -1351.213875
125010  gdb_125011            Cc1c(c(n[nH]1)C#C)N       3.37027    1.283180    0.936490   3.1071   82.77 -0.1996  0.0000  0.1996  1207.0606  0.124459 -396.922042 -396.912961 -396.912017 -396.955688  33.294 -1623.940581 -1632.462781 -1641.352701 -1515.186996
125011  gdb_125012            Cc1c(c(n[nH]1)C#N)N       3.36988    1.289890    0.939780   6.5686   76.43 -0.2184 -0.0218  0.1967  1179.3225  0.114327 -413.028106 -413.019427 -413.018482 -413.061623  31.037 -1541.892524 -1549.777803 -1558.074099 -1439.435365
125012  gdb_125013               Cc1c(c(no1)C#C)N       3.41870    1.285440    0.941110   3.8502   78.68 -0.2157 -0.0302  0.1855  1188.7550  0.111187 -416.772408 -416.763457 -416.762513 -416.806177  32.246 -1542.314838 -1550.030061 -1558.326985 -1440.376001
125013  gdb_125014               Cc1c(c(no1)C#N)N       3.41583    1.291830    0.944110   5.6117   72.71 -0.2341 -0.0542  0.1799  1161.8260  0.100788 -432.874829 -432.866210 -432.865266 -432.908510  30.234 -1457.980766 -1465.015142 -1472.719070 -1362.364082
125014  gdb_125015            Cc1c(c(=O)cn[nH]1)N       2.34000    1.863690    1.045390   5.5392   78.21 -0.1982 -0.0285  0.1696  1087.2401  0.126290 -434.106016 -434.097821 -434.096877 -434.138614  31.022 -1602.710069 -1611.787614 -1620.677534 -1493.042831
125015  gdb_125016               Cc1c(c(=O)cno1)N       2.35370    1.869810    1.050100   3.5877   74.49 -0.2200 -0.0599  0.1602  1070.3081  0.112420 -453.948262 -453.940072 -453.939128 -453.981080  30.385 -1515.988953 -1524.181083 -1532.478007 -1413.197331
125016  gdb_125017            Cc1c(c(=O)nn[nH]1)N       2.39860    1.877750    1.061130   7.5358   74.48 -0.2132 -0.0459  0.1673  1060.5704  0.113469 -450.131188 -450.122980 -450.122036 -450.164066  30.463 -1469.901554 -1478.081762 -1486.378686 -1366.787393
125017  gdb_125018               Cc1c(c(=O)nno1)N       2.39534    1.877660    1.060850   5.3269   72.04 -0.2277 -0.0810  0.1467  1047.6854  0.098866 -469.982271 -469.973851 -469.972907 -470.015431  30.668 -1388.725735 -1395.884358 -1403.588286 -1292.526095
125018  gdb_125019              Cc1cn[nH]c(=O)c1N       2.35693    1.858820    1.046460   3.3393   76.87 -0.2062 -0.0327  0.1735  1087.2012  0.126465 -434.125459 -434.117313 -434.116369 -434.157920  30.929 -1614.910727 -1624.019020 -1632.908940 -1505.157520
125019  gdb_125020            Cc1c(c(=O)[nH]nn1)N       2.41269    1.876060    1.062770   2.9922   73.86 -0.2219 -0.0505  0.1714  1058.7053  0.113601 -450.150755 -450.142615 -450.141670 -450.183291  30.432 -1482.180023 -1490.402901 -1498.699197 -1378.851254
125020  gdb_125021                 Cc1cnoc(=O)c1N       2.37344    1.861510    1.050370   5.9594   73.29 -0.2258 -0.0566  0.1692  1071.5846  0.112340 -453.968602 -453.960307 -453.959363 -454.001433  30.671 -1528.752486 -1536.878728 -1545.175652 -1425.969022
125021  gdb_125022               Cc1c(c(=O)onn1)N       2.42851    1.829930    1.050420   6.0997   71.33 -0.2442 -0.0759  0.1683  1056.1595  0.098742 -470.004968 -469.996215 -469.995271 -470.038424  31.095 -1402.968307 -1409.917969 -1417.621897 -1306.954410
125022  gdb_125023            Cc1c(c(n[nH]1)C=O)N       3.33817    1.221010    0.899980   6.4908   76.89 -0.2108 -0.0391  0.1717  1237.5883  0.124654 -434.096400 -434.087376 -434.086431 -434.130544  31.911 -1596.675943 -1605.233283 -1614.122575 -1487.978834
125023  gdb_125024               Cc1c(c(no1)C=O)N       3.22802    1.346260    0.956910   3.1762   72.54 -0.2190 -0.0677  0.1513  1160.6767  0.112129 -453.955363 -453.946841 -453.945897 -453.988694  30.600 -1520.444894 -1528.428691 -1536.725615 -1417.975185
125024  gdb_125025             Cc1c(c(n[nH]1)CO)N       2.97685    1.271350    0.936190   3.2022   76.16 -0.1888  0.0264  0.2151  1246.0061  0.148873 -435.284612 -435.275161 -435.274216 -435.319036  34.338 -1714.438047 -1724.504546 -1734.579831 -1592.545678
125025  gdb_125026                Cc1c(c(no1)CO)N       3.02291    1.271970    0.944950   2.9298   72.61 -0.2060 -0.0028  0.2032  1225.5549  0.135841 -455.138347 -455.129183 -455.128239 -455.172527  33.150 -1634.926381 -1644.284423 -1653.767339 -1519.618465
125026  gdb_125027                 Cc1c(cnn1C=O)N       3.30346    1.289710    0.934010   5.7328   77.31 -0.2124 -0.0401  0.1723  1192.6321  0.124732 -434.100856 -434.092079 -434.091135 -434.134585  31.347 -1599.472123 -1608.184458 -1617.074378 -1490.514598
125027  gdb_125028               CC1=C(N)C=NNC1=N       2.28348    1.875900    1.037320   3.0829   82.16 -0.1919 -0.0331  0.1588  1108.8198  0.137925 -414.211154 -414.202627 -414.201683 -414.244318  32.458 -1656.414172 -1666.171937 -1675.654853 -1540.364540
125028  gdb_125029              Cc1c(cn[nH]c1=O)N       2.30051    1.879830    1.041890   4.6309   76.32 -0.2172 -0.0402  0.1770  1086.8752  0.126134 -434.120883 -434.112660 -434.111716 -434.153456  31.184 -1612.039246 -1621.099220 -1629.989140 -1502.356320
125029  gdb_125030               CC1=C(N)C=NOC1=N       2.29781    1.877770    1.040790   5.0031   78.58 -0.2112 -0.0533  0.1578  1092.5018  0.124305 -434.060101 -434.051627 -434.050683 -434.093236  31.770 -1573.897994 -1582.800464 -1591.690384 -1464.567728
125030  gdb_125031                 Cc1c(cnoc1=O)N       2.30699    1.889610    1.046060   7.0330   72.65 -0.2349 -0.0618  0.1731  1070.7858  0.112165 -453.964477 -453.956168 -453.955224 -453.997347  30.847 -1526.164011 -1534.281468 -1542.578392 -1423.405020
125031  gdb_125032                 Cc1cnn(c1N)C=O       3.40686    1.278760    0.937590   5.9597   76.26 -0.2245 -0.0375  0.1871  1198.5728  0.124823 -434.103111 -434.094417 -434.093473 -434.136609  31.206 -1600.887156 -1609.651574 -1618.541494 -1491.784676
125032  gdb_125033               Cc1c(n(nn1)C=O)N       3.42890    1.294080    0.947400   6.6589   72.11 -0.2369 -0.0593  0.1776  1174.2049  0.112188 -450.137121 -450.128425 -450.127481 -450.170801  30.608 -1473.624565 -1481.498548 -1489.795472 -1371.013666
125033  gdb_125034                  Cc1c(cnnc1N)O       2.33964    1.846550    1.040330   5.4832   75.46 -0.2205 -0.0252  0.1953  1088.6456  0.125332 -434.099298 -434.091101 -434.090157 -434.131747  31.383 -1598.494464 -1607.570754 -1616.460674 -1488.733727
125034  gdb_125035                 Cc1c(nnn1C=O)N       3.32475    1.307980    0.945790   5.9065   72.71 -0.2255 -0.0635  0.1620  1167.2585  0.112485 -450.138789 -450.130184 -450.129240 -450.172155  30.488 -1474.671250 -1482.602337 -1490.899261 -1371.863313
125035  gdb_125036               CC1=C(N)N=NNC1=N       2.33654    1.898940    1.055190   1.4436   78.76 -0.2064 -0.0538  0.1527  1079.2205  0.125631 -430.242783 -430.234382 -430.233438 -430.275907  31.573 -1527.657483 -1536.605134 -1545.495054 -1417.960124
125036  gdb_125037               CC1=C(N)N=NNC1=O       2.34881    1.906460    1.059770   3.2260   72.91 -0.2297 -0.0602  0.1694  1057.4418  0.113722 -450.151616 -450.143475 -450.142530 -450.184196  30.395 -1482.720308 -1490.942559 -1499.238855 -1379.419149
125037  gdb_125038               CC1=C(N)N=NOC1=N       2.34554    1.899930    1.057300   4.0055   75.47 -0.2232 -0.0780  0.1452  1064.4374  0.111568 -450.097116 -450.088576 -450.087632 -450.130769  31.354 -1448.521068 -1456.492942 -1464.789866 -1345.893226
125038  gdb_125039               CC1=C(N)N=NOC1=O       2.35343    1.914830    1.063150   6.1054   69.50 -0.2456 -0.0849  0.1607  1042.3645  0.099479 -470.000500 -469.992160 -469.991216 -470.033507  30.405 -1400.164597 -1407.373420 -1415.077348 -1303.868948
125039  gdb_125040              Cc1c(n[nH]c1N)C#C       3.28813    1.287910    0.932720   3.8227   81.75 -0.2093  0.0028  0.2120  1203.0017  0.124240 -396.922487 -396.913321 -396.912376 -396.956390  33.410 -1624.219823 -1632.688684 -1641.577977 -1515.627508
125040  gdb_125041              Cc1c(n[nH]c1N)C#N       3.28217    1.296490    0.936510   7.3179   75.56 -0.2276 -0.0197  0.2079  1174.6052  0.114115 -413.028750 -413.019995 -413.019051 -413.062447  31.169 -1542.296640 -1550.134228 -1558.431152 -1439.952432
125041  gdb_125042              Cc1c(n[nH]c1N)C=O       3.23530    1.231930    0.899430   6.4801   75.53 -0.2240 -0.0413  0.1827  1230.7125  0.124730 -434.097178 -434.088201 -434.087257 -434.131119  31.817 -1597.164145 -1605.750978 -1614.640898 -1488.339651
125042  gdb_125043               Cc1c(n[nH]c1N)CO       2.89951    1.256820    0.932330   3.6848   75.67 -0.2053  0.0304  0.2357  1247.1908  0.148555 -435.284755 -435.275200 -435.274256 -435.319110  34.598 -1714.527780 -1724.529019 -1734.604931 -1592.592114
125043  gdb_125044               CC1=C(N)NN=CC1=N       2.27748    1.873030    1.036540   4.2970   82.59 -0.1932 -0.0225  0.1707  1110.1654  0.138046 -414.202882 -414.194289 -414.193345 -414.236043  32.385 -1651.223418 -1660.939767 -1670.422683 -1535.171903
125044  gdb_125045              Cc1c(=O)cn[nH]c1N       2.28211    1.883340    1.039870   6.2703   76.35 -0.2140 -0.0293  0.1847  1088.5710  0.125775 -434.103250 -434.094832 -434.093888 -434.136045  31.532 -1600.974379 -1609.911990 -1618.801910 -1491.430761
125045  gdb_125046               CC1=C(N)NN=NC1=N       2.32482    1.888820    1.050960   5.9840   78.85 -0.2060 -0.0446  0.1614  1083.2471  0.125400 -430.230430 -430.221869 -430.220924 -430.263685  31.787 -1519.905864 -1528.753114 -1537.642406 -1410.290709
125046  gdb_125047              Cc1c([nH]nnc1=O)N       2.32782    1.900740    1.054440   8.1458   72.69 -0.2260 -0.0512  0.1749  1062.3311  0.112774 -450.128068 -450.119571 -450.118627 -450.161388  31.085 -1467.943726 -1475.942584 -1484.239508 -1365.106924
125047  gdb_125048                 Cc1c(noc1N)C#C       3.32002    1.296730    0.938750   4.0569   77.93 -0.2162 -0.0205  0.1957  1182.8374  0.111247 -416.777893 -416.769004 -416.768060 -416.811704  32.319 -1545.756725 -1553.510854 -1561.807778 -1443.844243
125048  gdb_125049                 Cc1c(noc1N)C#N       3.31320    1.305260    0.942570   6.6960   72.01 -0.2352 -0.0446  0.1906  1154.9165  0.100890 -432.880973 -432.872438 -432.871494 -432.914580  30.305 -1461.836181 -1468.923268 -1476.627196 -1366.173062
125049  gdb_125050                 Cc1c(noc1N)C=O       3.13100    1.337810    0.943570   4.3063   71.21 -0.2247 -0.0600  0.1646  1165.1141  0.111824 -453.957564 -453.948849 -453.947905 -453.991307  30.963 -1521.826042 -1529.688729 -1537.985653 -1419.614866
125050  gdb_125051                  Cc1c(noc1N)CO       2.93784    1.265100    0.937620   3.3218   72.24 -0.2109  0.0092  0.2201  1226.5640  0.135587 -455.142685 -455.133421 -455.132477 -455.176802  33.534 -1637.648515 -1646.943806 -1656.426722 -1522.301066
125051  gdb_125052               CC1=C(N)ON=CC1=N       2.29570    1.888770    1.043950   2.6258   78.67 -0.2082 -0.0436  0.1646  1090.1427  0.124497 -434.054412 -434.045891 -434.044947 -434.087932  31.610 -1570.328095 -1579.201072 -1588.090992 -1461.239420
125052  gdb_125053                 Cc1c(=O)cnoc1N       2.29739    1.897800    1.046710   4.6204   72.80 -0.2294 -0.0515  0.1779  1069.5879  0.112145 -453.953386 -453.945083 -453.944139 -453.986165  30.819 -1519.204309 -1527.325531 -1535.622455 -1416.388214
125053  gdb_125054               CC1=C(N)ON=NC1=N       2.33325    1.867010    1.045310   3.4312   77.14 -0.2098 -0.0731  0.1367  1073.6294  0.110432 -450.093591 -450.084543 -450.083599 -450.127843  32.453 -1446.309099 -1453.962198 -1462.259122 -1344.057135
125054  gdb_125055               CC1=C(N)ON=NC1=O       2.11087    0.979490    0.713830   4.7446   64.71 -0.2382 -0.0395  0.1987  1507.9254  0.094691 -470.087929 -470.075979 -470.075034 -470.130884  35.970 -1455.027081 -1459.970597 -1467.673898 -1364.973892
125055  gdb_125056              Cc1c(nn[nH]1)N=CN       3.35144    1.097210    0.831170   3.0019   80.79 -0.1981  0.0060  0.2041  1330.0075  0.125520 -430.264494 -430.255705 -430.254761 -430.298478  31.425 -1541.281331 -1549.985508 -1558.875428 -1432.123630
125056  gdb_125057            Cc1c(nn[nH]1)C(=N)N       2.65842    1.568310    0.993830   1.5659   74.45 -0.2294 -0.0071  0.2223  1135.0232  0.126205 -430.271336 -430.262833 -430.261889 -430.304942  31.162 -1545.574747 -1554.458392 -1563.348312 -1436.179848
125057  gdb_125058             Cc1c(nn[nH]1)C2CC2       2.99314    1.304010    0.984390   4.3878   79.88 -0.2254  0.0049  0.2303  1218.5308  0.149008 -398.127996 -398.119559 -398.118614 -398.162096  30.801 -1752.835950 -1763.539371 -1773.614655 -1630.996292
125058  gdb_125059              CC1=C(N=NN1)C1CN1       3.03920    1.318520    0.990370   4.7699   76.30 -0.2248 -0.0045  0.2203  1187.4333  0.138043 -414.168876 -414.160641 -414.159697 -414.202707  29.692 -1629.884346 -1639.825344 -1649.308260 -1514.253263
125059  gdb_125060              CC1=C(N=NN1)C1CO1       3.11358    1.391110    1.031910   3.7704   71.37 -0.2424 -0.0029  0.2395  1120.7664  0.125255 -434.048127 -434.040147 -434.039203 -434.081275  28.953 -1566.384201 -1575.596660 -1584.486580 -1457.062093
125060  gdb_125061             Cc1c(nn[nH]1)N2CC2       3.00307    1.398760    1.037340   3.1576   76.38 -0.2336  0.0017  0.2353  1152.5588  0.137296 -414.161977 -414.153792 -414.152847 -414.195785  29.791 -1625.555162 -1635.527535 -1645.009823 -1509.909646
125061  gdb_125062               Cc1c(nno1)C(=N)N       2.70085    1.555980    0.994260   2.4141   71.12 -0.2427 -0.0413  0.2014  1120.3065  0.112354 -450.127953 -450.119457 -450.118513 -450.161488  30.851 -1467.871563 -1475.871048 -1484.167972 -1365.169675
125062  gdb_125063               Cc1c(nno1)C(=O)N       2.73336    1.551340    0.995780   0.8395   66.21 -0.2668 -0.0485  0.2183  1100.0506  0.100084 -470.033194 -470.024752 -470.023808 -470.066592  29.985 -1420.680376 -1427.825193 -1435.529121 -1324.630083
125063  gdb_125064                Cc1c(nno1)C2CC2       3.06353    1.290470    0.984080   4.0485   76.55 -0.2408 -0.0301  0.2106  1204.6296  0.135556 -417.986700 -417.978429 -417.977485 -418.020345  30.165 -1676.442377 -1686.361412 -1695.844328 -1561.054767
125064  gdb_125065              CC1=C(N=NO1)C1CN1       3.11105    1.303050    0.989320   3.2481   73.17 -0.2394 -0.0399  0.1995  1174.4377  0.124511 -434.026349 -434.018252 -434.017307 -434.059836  29.103 -1552.718310 -1561.857351 -1570.746643 -1443.608927
125065  gdb_125066              CC1=C(N=NO1)C1CO1       3.12803    1.390420    1.031660   3.1386   68.12 -0.2587 -0.0385  0.2202  1106.4779  0.111606 -453.905764 -453.897837 -453.896893 -453.939032  28.423 -1489.321075 -1497.678240 -1505.975164 -1386.811833
125066  gdb_125067                Cc1c(nno1)N2CC2       3.06749    1.382860    1.036140   3.0312   73.26 -0.2491 -0.0337  0.2155  1139.7132  0.123628 -434.019756 -434.011668 -434.010724 -434.053230  29.290 -1548.581143 -1557.725832 -1566.615752 -1439.463603
125067  gdb_125068                 Cc1c(cno1)NC=N       3.14543    1.249840    0.899890   5.5299   76.51 -0.2112 -0.0062  0.2050  1237.8533  0.124762 -434.065797 -434.057157 -434.056213 -434.100115  30.684 -1577.472285 -1586.270588 -1595.160508 -1468.884362
125068  gdb_125069              Cc1c(nn[nH]1)NC=N       3.03097    1.375580    0.986460   2.7213   74.96 -0.2130  0.0051  0.2181  1153.2690  0.126543 -430.255405 -430.247102 -430.246157 -430.288927  30.164 -1535.577901 -1544.587048 -1553.476341 -1426.130292
125069  gdb_125070                 Cc1c(nno1)NC=N       3.05425    1.378470    0.986830   4.0469   71.54 -0.2275 -0.0316  0.1959  1137.0643  0.112883 -450.111473 -450.103205 -450.102261 -450.145185  29.583 -1457.530215 -1465.672771 -1473.969695 -1354.939396
125070  gdb_125071                   Cc1cnoc1NC=N       3.05070    1.302400    0.919730   5.7029   78.06 -0.2132 -0.0113  0.2019  1224.6181  0.124457 -434.061689 -434.052899 -434.051955 -434.097194  30.696 -1574.894478 -1583.598655 -1592.488575 -1467.051409
125071  gdb_125072                 Cc1c(onn1)NC=N       3.21495    1.278130    0.919810   6.4793   74.77 -0.2263 -0.0308  0.1955  1206.4296  0.111804 -450.106850 -450.098096 -450.097152 -450.141803  30.336 -1454.629240 -1462.466828 -1470.763752 -1352.817160
125072  gdb_125073              Cc1c(cn[nH]1)NC=O       3.07750    1.262820    0.900530   6.0226   75.09 -0.2121  0.0088  0.2208  1228.4491  0.125699 -434.115490 -434.106862 -434.105917 -434.149959  30.482 -1608.655090 -1617.460923 -1626.350216 -1500.161921
125073  gdb_125074                 Cc1c(cno1)NC=O       3.17178    1.252750    0.903220   5.5128   71.59 -0.2307 -0.0165  0.2142  1211.0312  0.112452 -453.967779 -453.959338 -453.958394 -454.002447  29.406 -1528.236046 -1536.270671 -1544.567595 -1426.605316
125074  gdb_125075              Cc1c(nn[nH]1)NC=O       3.10459    1.376810    0.976760   1.7565   70.52 -0.2306 -0.0066  0.2240  1133.5117  0.114223 -450.157941 -450.149779 -450.148835 -450.191806  28.982 -1486.689303 -1494.898375 -1503.195299 -1384.194493
125075  gdb_125076                 Cc1c(nno1)NC=O       3.12053    1.382970    0.981330   2.3734   67.11 -0.2463 -0.0425  0.2039  1114.9467  0.100570 -470.013060 -470.004972 -470.004028 -470.046888  28.394 -1408.046110 -1415.413065 -1423.116993 -1312.265646
125076  gdb_125077                Cc1cn[nH]c1NC=O       3.04341    1.327720    0.929790   4.6930   75.42 -0.2169 -0.0145  0.2024  1200.2287  0.125949 -434.120484 -434.112020 -434.111076 -434.154922  30.062 -1611.788869 -1620.697615 -1629.587535 -1503.276248
125077  gdb_125078              Cc1c([nH]nn1)NC=O       3.21674    1.307870    0.935260   5.6267   71.48 -0.2321 -0.0272  0.2049  1178.0512  0.113863 -450.158140 -450.149950 -450.149006 -450.191611  29.080 -1486.814177 -1495.005680 -1503.302604 -1384.072128
125078  gdb_125079                   Cc1cnoc1NC=O       3.06389    1.304160    0.924930   6.2443   72.80 -0.2318 -0.0262  0.2056  1198.1483  0.112219 -453.962697 -453.954166 -453.953222 -453.997901  29.469 -1525.047045 -1533.025195 -1541.322119 -1423.752660
125079  gdb_125080                 Cc1c(onn1)NC=O       3.24202    1.278220    0.922060   6.3151   69.61 -0.2445 -0.0462  0.1983  1181.5704  0.099424 -470.006911 -469.998325 -469.997381 -470.042619  29.149 -1404.187557 -1411.242013 -1418.945941 -1309.586810
125080  gdb_125081              Cc1cn[nH]c1C(=O)N       2.62118    1.531780    0.992090   2.6130   73.89 -0.2449 -0.0322  0.2127  1141.9995  0.126198 -434.128192 -434.119694 -434.118749 -434.161873  30.955 -1616.625709 -1625.513119 -1634.402411 -1507.638063
125081  gdb_125082               Cc1cn[nH]c1C2CC2       2.86118    1.310010    0.973400   2.8629   83.34 -0.2137  0.0230  0.2367  1243.2544  0.160909 -382.086199 -382.077458 -382.076514 -382.121230  31.935 -1875.212128 -1886.613966 -1897.282874 -1747.579307
125082  gdb_125083              CC1=C(NN=C1)C1CN1       2.82327    1.407780    0.995490   1.7017   78.20 -0.2336  0.0144  0.2480  1180.6208  0.150035 -398.124780 -398.116301 -398.115357 -398.159324  30.746 -1750.817881 -1761.494947 -1771.570859 -1629.256837
125083  gdb_125084              CC1=C(NN=C1)C1CO1       2.92749    1.344520    0.984680   2.7864   75.83 -0.2284  0.0121  0.2405  1187.6571  0.137166 -418.009215 -418.000915 -417.999971 -418.043013  29.925 -1690.570742 -1700.471579 -1709.954495 -1575.279141
125084  gdb_125085               Cc1cn[nH]c1N2CC2       2.82013    1.494790    1.025830   3.2096   79.35 -0.2010  0.0343  0.2353  1155.1807  0.149119 -398.119428 -398.110883 -398.109938 -398.153586  31.048 -1747.459453 -1758.095103 -1768.170387 -1625.656191
125085  gdb_125086               CC1=C(NN=C1)OC=N       3.21811    1.190650    0.906200   2.2306   73.90 -0.2364  0.0003  0.2367  1242.5322  0.124865 -434.080833 -434.072133 -434.071189 -434.115473  30.447 -1586.907510 -1595.668163 -1604.558083 -1478.521646
125086  gdb_125087                Cc1cn[nH]c1OC=O       3.19332    1.184730    0.903770   1.4083   68.96 -0.2470 -0.0191  0.2279  1222.1888  0.112548 -453.982960 -453.974435 -453.973491 -454.017341  29.484 -1537.762260 -1545.744175 -1554.041099 -1435.951435
125087  gdb_125088              Cc1c([nH]nc1N)C#C       3.30786    1.279840    0.929360   1.3651   83.33 -0.2043 -0.0115  0.1928  1206.0284  0.124412 -396.928730 -396.919656 -396.918712 -396.962241  33.481 -1628.137361 -1636.663954 -1645.553874 -1519.299063
125088  gdb_125089              Cc1c([nH]nc1N)C#N       3.30025    1.288110    0.933010   3.4283   76.94 -0.2227 -0.0347  0.1880  1177.6137  0.114203 -413.032592 -413.023920 -413.022976 -413.065893  31.302 -1544.707530 -1552.597201 -1560.894125 -1442.114828
125089  gdb_125090              Cc1c([nH]nc1N)C=O       3.24780    1.250310    0.909050   3.1563   77.18 -0.2153 -0.0572  0.1580  1219.3213  0.125121 -434.108954 -434.100149 -434.099205 -434.142492  31.736 -1604.553691 -1613.248455 -1622.138375 -1495.476311
125090  gdb_125091              Cc1c([nH]nc1O)C#C       3.32730    1.283130    0.931350   1.3879   78.87 -0.2212 -0.0169  0.2043  1182.9295  0.112067 -416.808593 -416.799777 -416.798833 -416.842109  32.245 -1565.021251 -1572.821188 -1581.118112 -1462.923654
125091  gdb_125092              Cc1c([nH]nc1O)C#N       3.31960    1.291140    0.934960   2.8151   72.57 -0.2421 -0.0407  0.2013  1154.8582  0.101853 -432.911676 -432.903265 -432.902320 -432.944977  30.034 -1481.102590 -1488.267488 -1495.970788 -1385.247453
125092  gdb_125093              Cc1c([nH]nc1O)C=O       3.25871    1.255360    0.911350   1.7303   72.71 -0.2327 -0.0624  0.1703  1195.1267  0.112651 -453.988724 -453.980098 -453.979153 -454.022922  30.541 -1541.379222 -1549.297758 -1557.594055 -1439.453563
125093  gdb_125094     CC1=C([N-]N=N1)C(N)=[NH2+]       2.65635    1.567280    0.993420  10.0073   78.16 -0.2275 -0.0461  0.1814  1132.5903  0.125280 -430.257444 -430.248717 -430.247773 -430.290600  32.316 -1536.857392 -1545.600475 -1554.490395 -1427.180114
125094  gdb_125095            Cc1c([nH]nn1)C(=O)N       2.71685    1.514100    0.997330   4.3722   69.90 -0.2602 -0.0461  0.2141  1120.6967  0.113877 -450.165446 -450.157076 -450.156132 -450.199084  30.066 -1491.398758 -1499.477309 -1507.774233 -1388.761503
125095  gdb_125096             Cc1c([nH]nn1)C2CC2       2.99986    1.288820    0.976800   4.8939   79.64 -0.2286  0.0031  0.2318  1223.5819  0.148703 -398.125841 -398.117264 -398.116319 -398.160910  30.950 -1751.483668 -1762.099238 -1772.174522 -1630.252067
125096  gdb_125097              CC1=C(NN=N1)C1CN1       2.93223    1.395000    1.004120   3.0666   74.62 -0.2462 -0.0078  0.2384  1156.6912  0.137979 -414.163624 -414.155393 -414.154449 -414.197468  29.718 -1626.588669 -1636.532177 -1646.015093 -1510.965743
125097  gdb_125098              CC1=C(NN=N1)C1CO1       3.07682    1.320740    0.987640   4.2232   72.02 -0.2439 -0.0070  0.2368  1168.3674  0.124953 -434.047689 -434.039530 -434.038586 -434.081525  28.968 -1566.109352 -1575.209487 -1584.099407 -1457.218970
125098  gdb_125099             Cc1c([nH]nn1)N2CC2       2.92479    1.480030    1.031380   5.1435   75.77 -0.2156  0.0111  0.2267  1133.5749  0.136985 -414.157813 -414.149456 -414.148512 -414.191945  30.039 -1622.942214 -1632.806656 -1642.289572 -1507.500011
125099  gdb_125100        CC1=C([N-]N=N1)[NH+]=CN       3.41320    1.069640    0.818580  13.2703   86.82 -0.1910 -0.0572  0.1337  1343.4883  0.124334 -430.216258 -430.206816 -430.205872 -430.251968  32.018 -1511.012807 -1519.307221 -1528.197141 -1402.938187
125100  gdb_125101               CC1=C(NN=N1)OC=N       3.19433    1.356890    0.958010   5.8179   71.09 -0.2333 -0.0220  0.2114  1162.8708  0.113355 -450.125382 -450.117143 -450.116199 -450.159713  28.926 -1466.258237 -1474.418992 -1482.715916 -1364.055846
125101  gdb_125102              Cc1c([nH]nn1)OC=O       3.31047    1.178100    0.905060   1.1095   65.53 -0.2613 -0.0317  0.2296  1201.2604  0.100303 -470.018163 -470.009823 -470.008879 -470.052394  28.516 -1411.248288 -1418.457112 -1426.161040 -1315.720711
125102  gdb_125103             CC1=C(O)C(=N)C=NN1       2.35407    1.880970    1.052430   2.8740   80.11 -0.1947 -0.0298  0.1649  1083.4530  0.126102 -434.091382 -434.083313 -434.082369 -434.124119  30.450 -1593.527103 -1602.683714 -1611.573634 -1483.947088
125103  gdb_125104             CC1=C(O)C(=N)NN=C1       2.35147    1.878070    1.050940   1.1283   78.01 -0.2066 -0.0324  0.1741  1085.7563  0.126123 -434.100209 -434.092099 -434.091155 -434.134236  30.235 -1599.066124 -1608.197008 -1617.086928 -1490.295597
125104  gdb_125105             CC1=C(O)C(=N)ON=C1       2.37117    1.873570    1.053440   1.9793   74.41 -0.2303 -0.0563  0.1740  1070.5574  0.112577 -453.947555 -453.939548 -453.938604 -453.980570  29.555 -1515.545304 -1523.852268 -1532.149192 -1412.877302
125105  gdb_125106             CC1=C(O)C(=N)ON=N1       2.42241    1.842210    1.053280   1.9205   72.51 -0.2519 -0.0822  0.1697  1055.9426  0.098904 -469.983531 -469.975141 -469.974197 -470.016954  29.885 -1389.516397 -1396.693844 -1404.397772 -1293.481792
125106  gdb_125107                 Cc1cnoc(=O)c1O       2.39089    1.872900    1.057100   4.1163   68.61 -0.2510 -0.0698  0.1812  1051.0423  0.100476 -473.846178 -473.838317 -473.837373 -473.879220  28.548 -1464.201263 -1471.711290 -1479.415218 -1368.287767
125107  gdb_125108            Cc1c(c(n[nH]1)C=O)O       3.38519    1.222320    0.903130   7.2322   72.53 -0.2291 -0.0405  0.1887  1218.5249  0.112050 -453.972339 -453.963445 -453.962501 -454.006807  30.930 -1531.097487 -1538.847851 -1547.144775 -1429.341255
125108  gdb_125109      CC1=C([O-])C(C[NH3+])=NN1       2.99993    1.316110    0.948420   1.1181   76.45 -0.1916  0.0289  0.2205  1233.5295  0.149660 -435.288567 -435.279562 -435.278618 -435.322360  33.227 -1716.919845 -1727.266213 -1737.342125 -1594.631518
125109  gdb_125110      CC1=C([O-])C(C[NH3+])=NO1       3.05780    1.313820    0.952950   3.2854   72.85 -0.2100 -0.0003  0.2097  1215.1789  0.136671 -455.141695 -455.132980 -455.132036 -455.175226  31.997 -1637.027281 -1646.667075 -1656.149991 -1521.312112
125110  gdb_125111             Cc1c(c(n[nH]1)CO)O       3.01149    1.309740    0.947460   1.8512   72.24 -0.2026  0.0199  0.2224  1212.8294  0.136813 -455.164841 -455.155877 -455.154933 -455.198713  32.740 -1651.551605 -1661.035148 -1670.518064 -1536.050416
125111  gdb_125112                  Cc1c(cnnc1N)O       2.33964    1.846550    1.040330   5.4835   75.46 -0.2205 -0.0252  0.1953  1088.6455  0.125331 -434.099299 -434.091101 -434.090157 -434.131748  31.383 -1598.495091 -1607.570754 -1616.460674 -1488.734355
125112  gdb_125113                  Cc1c(cnnc1O)O       2.35348    1.861350    1.046160   4.1237   70.92 -0.2339 -0.0345  0.1994  1065.4659  0.112966 -453.983283 -453.975222 -453.974278 -454.016496  29.933 -1537.964946 -1546.238024 -1554.534948 -1435.421190
125113  gdb_125114                 Cc1cnn(c1O)C=O       3.47887    1.280760    0.941610   6.0779   71.97 -0.2340 -0.0363  0.1977  1178.8243  0.112059 -453.980875 -453.972214 -453.971270 -454.015067  30.291 -1536.453904 -1544.350477 -1552.647401 -1434.524480
125114  gdb_125115                  Cc1c(cnnc1O)O       2.35348    1.861350    1.046160   4.1237   70.92 -0.2339 -0.0345  0.1994  1065.4658  0.112966 -453.983283 -453.975222 -453.974278 -454.016497  29.933 -1537.964946 -1546.238024 -1554.534948 -1435.421817
125115  gdb_125116                 Cc1c(nnn1C=O)O       3.34048    1.313590    0.948430   4.5660   68.16 -0.2416 -0.0697  0.1719  1142.6459  0.100249 -470.017979 -470.009775 -470.008831 -470.050893  29.201 -1411.132827 -1418.426991 -1426.130919 -1314.778820
125116  gdb_125117               CC1=C(O)N=NOC1=N       2.35618    1.911120    1.062070   2.2038   71.06 -0.2413 -0.0895  0.1518  1042.8550  0.099549 -469.974928 -469.966862 -469.965918 -470.007692  29.664 -1384.117937 -1391.498697 -1399.202625 -1287.669803
125117  gdb_125118               CC1=C(O)N=NOC1=O       2.36385    1.922860    1.067280   4.1294   65.32 -0.2681 -0.0984  0.1697  1021.9440  0.087423 -489.876831 -489.868884 -489.867939 -489.909790  28.556 -1334.832125 -1341.399006 -1348.509311 -1245.243920
125118  gdb_125119              Cc1c(n[nH]c1O)C#C       3.30072    1.292140    0.934030   3.2421   77.02 -0.2181 -0.0003  0.2178  1179.5411  0.111661 -416.800221 -416.791234 -416.790289 -416.834430  32.397 -1559.767746 -1567.460379 -1575.756675 -1458.105013
125119  gdb_125120              Cc1c(n[nH]c1O)C#N       3.29516    1.300300    0.937850   6.3630   70.92 -0.2396 -0.0235  0.2161  1151.4426  0.101531 -432.905846 -432.897239 -432.896295 -432.940652  30.089 -1477.444213 -1484.486119 -1492.190047 -1382.533476
125120  gdb_125121              Cc1c(n[nH]c1O)C=O       3.23893    1.238210    0.900780   5.9317   71.04 -0.2310 -0.0457  0.1853  1206.1367  0.112035 -453.974761 -453.965922 -453.964978 -454.009055  30.892 -1532.617314 -1540.402191 -1548.699115 -1430.751895
125121  gdb_125122               Cc1c(n[nH]c1O)CO       2.91242    1.261760    0.933280   2.7249   71.16 -0.2142  0.0310  0.2452  1222.8621  0.136041 -455.162895 -455.153584 -455.152640 -455.197021  33.586 -1650.330472 -1659.596270 -1669.079186 -1534.988670
125122  gdb_125123               CC1=C(O)NN=CC1=N       2.29193    1.885490    1.041040   2.9742   77.46 -0.1996 -0.0270  0.1726  1087.1071  0.125319 -434.083674 -434.075170 -434.074226 -434.117761  31.328 -1588.690263 -1597.573908 -1606.463828 -1479.957386
125123  gdb_125124               CC1=C(O)NN=NC1=N       2.33165    1.894950    1.053890   5.2948   74.66 -0.2170 -0.0526  0.1643  1062.7887  0.112385 -450.104688 -450.096210 -450.095266 -450.137771  31.007 -1453.272566 -1461.283346 -1469.580270 -1350.287044
125124  gdb_125125        CC1=C([O-])ON=C1C[NH3+]       3.04123    1.234300    0.892310   6.5035   73.30 -0.2208 -0.0135  0.2073  1262.6905  0.135954 -455.146697 -455.137536 -455.136592 -455.181644  32.560 -1640.166081 -1649.526006 -1659.008922 -1525.339465
125125  gdb_125126               CC1=C(OC=N)C=NN1       3.23466    1.133580    0.863710   2.9807   74.90 -0.2300  0.0074  0.2374  1290.9303  0.125055 -434.081788 -434.073145 -434.072201 -434.116185  30.382 -1587.506781 -1596.303202 -1605.193122 -1478.968432
125126  gdb_125127               CC1=C(OC=N)C=NO1       3.30184    1.123530    0.864780   1.8899   71.38 -0.2488 -0.0232  0.2256  1275.7081  0.111670 -453.932080 -453.923624 -453.922680 -453.966399  29.393 -1505.834602 -1513.859815 -1522.156739 -1403.984872
125127  gdb_125128               CC1=C(OC=N)N=NN1       3.35258    1.153580    0.864840   3.6799   72.05 -0.2340 -0.0134  0.2206  1269.3342  0.113060 -450.123913 -450.115373 -450.114428 -450.158680  29.332 -1465.336426 -1473.308301 -1481.604597 -1363.407630
125128  gdb_125129               CC1=C(OC=N)N=NO1       3.41456    1.143410    0.868520   1.9586   68.78 -0.2522 -0.0493  0.2029  1252.6625  0.099390 -469.978215 -469.969840 -469.968896 -470.012449  28.742 -1386.180559 -1393.367419 -1401.071347 -1290.654864
125129  gdb_125130               CC1=C(OC=N)ON=C1       3.23654    1.180520    0.873240   1.3200   72.85 -0.2390 -0.0204  0.2185  1263.9555  0.111814 -453.935690 -453.927146 -453.926202 -453.970330  29.417 -1508.099910 -1516.069902 -1524.366826 -1406.451609
125130  gdb_125131               CC1=C(OC=N)ON=N1       3.41337    1.155850    0.868130   1.6057   70.49 -0.2487 -0.0454  0.2033  1249.8635  0.098561 -469.978859 -469.970107 -469.969162 -470.013636  29.580 -1386.584674 -1393.534964 -1401.238265 -1291.399717
125131  gdb_125132              Cc1c(cn[nH]1)OC=O       3.22110    1.132620    0.867980   4.0702   69.56 -0.2437 -0.0070  0.2367  1261.3891  0.112721 -453.984712 -453.976215 -453.975271 -454.019144  29.379 -1538.861656 -1546.861141 -1555.158065 -1437.082834
125132  gdb_125133                 Cc1c(cno1)OC=O       3.28158    1.123900    0.870440   1.5137   66.08 -0.2630 -0.0328  0.2303  1244.9258  0.099336 -473.834237 -473.825930 -473.824986 -473.868593  28.418 -1456.708178 -1463.938336 -1471.642264 -1361.619229
125133  gdb_125134              Cc1c(nn[nH]1)OC=O       3.33033    1.149940    0.869740   5.7428   66.61 -0.2519 -0.0198  0.2321  1240.7839  0.100738 -470.025232 -470.016960 -470.016016 -470.059187  28.351 -1415.684149 -1422.935643 -1430.639571 -1319.983379
125134  gdb_125135                 Cc1c(nno1)OC=O       3.38881    1.139830    0.871780   3.3070   63.49 -0.2697 -0.0568  0.2129  1225.3188  0.086992 -489.879158 -489.870974 -489.870029 -489.913043  27.822 -1336.292338 -1342.710500 -1349.820805 -1247.285207
125135  gdb_125136                   Cc1cnoc1OC=O       3.21747    1.175540    0.877450   3.1469   67.05 -0.2548 -0.0336  0.2212  1236.8405  0.099454 -473.835930 -473.827598 -473.826654 -473.870116  28.459 -1457.770550 -1464.985021 -1472.688949 -1362.574925
125136  gdb_125137                 Cc1c(onn1)OC=O       3.42747    1.144740    0.862800   1.2886   65.28 -0.2618 -0.0591  0.2027  1230.0630  0.086096 -489.878176 -489.869527 -489.868583 -489.913411  28.683 -1335.676124 -1341.802495 -1348.913427 -1247.516130
125137  gdb_125138                 Cc1cnoc1C(=N)N       2.59346    1.590270    0.993000   1.5917   75.34 -0.2387 -0.0393  0.1995  1139.5132  0.124833 -434.078400 -434.069791 -434.068847 -434.112388  31.364 -1585.380781 -1594.198537 -1603.088457 -1476.585780
125138  gdb_125139                 Cc1cnoc1C(=O)N       2.62824    1.584250    0.994530   0.3752   70.09 -0.2623 -0.0493  0.2131  1119.1637  0.112550 -453.983686 -453.975104 -453.974160 -454.017453  30.505 -1538.217832 -1546.163978 -1554.460902 -1436.021716
125139  gdb_125140                  Cc1cnoc1C2CC2       2.90430    1.337910    0.993290   3.2758   80.69 -0.2295 -0.0029  0.2266  1213.1166  0.148016 -401.942419 -401.934007 -401.933062 -401.976494  30.737 -1797.259822 -1807.979558 -1818.054843 -1675.764667
125140  gdb_125141              CC1=C(ON=C1)C1CN1       2.94388    1.350260    0.997670   2.7019   77.15 -0.2343 -0.0157  0.2186  1184.2525  0.136985 -417.981048 -417.972847 -417.971903 -418.014729  29.685 -1672.895696 -1682.858656 -1692.341572 -1557.530676
125141  gdb_125142              CC1=C(ON=C1)C1CO1       2.96672    1.348050    0.992620   3.6597   73.12 -0.2493 -0.0220  0.2274  1171.2269  0.123929 -437.858614 -437.850460 -437.849516 -437.892472  28.997 -1608.338197 -1617.442098 -1626.332018 -1499.821811
125142  gdb_125143                  Cc1cnoc1N2CC2       2.82823    1.507360    1.036430   3.4898   76.81 -0.2156  0.0052  0.2208  1137.9273  0.136117 -417.975447 -417.967097 -417.966153 -418.009763  29.868 -1669.381018 -1679.250480 -1688.733396 -1554.414467
125143  gdb_125144                   Cc1cnoc1N=CN       3.24564    1.123230    0.838900   4.2734   83.27 -0.2040 -0.0229  0.1812  1323.2780  0.124257 -434.081056 -434.072114 -434.071170 -434.115249  31.568 -1587.047445 -1595.656241 -1604.546161 -1478.381084
125144  gdb_125145                 Cc1c(onc1N)C#C       3.32590    1.295920    0.939090   3.5534   79.60 -0.2315 -0.0331  0.1984  1183.7497  0.111622 -416.779686 -416.771004 -416.770060 -416.812842  32.059 -1546.881849 -1554.765872 -1563.062796 -1444.558348
125145  gdb_125146                 Cc1c(onc1N)C#N       3.31859    1.304440    0.942870   5.5547   73.02 -0.2531 -0.0577  0.1954  1155.8546  0.101239 -432.880717 -432.872391 -432.871447 -432.913686  30.043 -1461.675539 -1468.893775 -1476.597703 -1365.612069
125146  gdb_125147                 Cc1c(onc1N)C=O       3.27135    1.257970    0.914770   5.9188   72.98 -0.2460 -0.0722  0.1738  1201.3597  0.111895 -453.953734 -453.945160 -453.944216 -453.987044  30.762 -1519.422682 -1527.373849 -1535.670773 -1416.939795
125147  gdb_125148                 Cc1c(onc1O)C#C       3.34502    1.298540    0.940860   2.1365   75.38 -0.2423 -0.0395  0.2028  1161.4493  0.099369 -436.658231 -436.649843 -436.648899 -436.691318  30.652 -1482.938681 -1490.118639 -1497.822567 -1387.309447
125148  gdb_125149                 Cc1c(onc1O)C#N       3.33787    1.306610    0.944520   4.1749   68.88 -0.2765 -0.0649  0.2117  1133.9740  0.088989 -452.758318 -452.750296 -452.749352 -452.791208  28.593 -1397.140003 -1403.660449 -1410.771381 -1307.764524
125149  gdb_125150                 Cc1c(onc1O)C=O       3.28295    1.262320    0.916910   4.3961   68.73 -0.2693 -0.0782  0.1911  1177.9436  0.099544 -473.832114 -473.823778 -473.822834 -473.865557  29.401 -1455.375976 -1462.587937 -1470.291865 -1359.714112
125150  gdb_125151               Cc1c(onn1)C(=N)N       2.69312    1.568910    0.998220   3.7647   71.79 -0.2500 -0.0580  0.1920  1118.0593  0.112107 -450.121792 -450.113189 -450.112245 -450.155759  30.993 -1464.005480 -1471.937821 -1480.234745 -1361.574676
125151  gdb_125152               Cc1c(onn1)C(=O)N       2.72855    1.561590    0.999340   2.3022   66.59 -0.2750 -0.0687  0.2063  1098.3426  0.099943 -470.026177 -470.017676 -470.016732 -470.059828  30.038 -1416.277145 -1423.384940 -1431.088868 -1320.385613
125152  gdb_125153                Cc1c(onn1)C2CC2       3.04902    1.312910    0.995290   4.2895   77.39 -0.2429 -0.0290  0.2139  1194.6090  0.135464 -417.987471 -417.979125 -417.978181 -418.021303  30.292 -1676.926186 -1686.798158 -1696.281074 -1561.655920
125153  gdb_125154              CC1=C(ON=N1)C1CN1       3.09220    1.323570    0.998930   2.9147   73.95 -0.2473 -0.0413  0.2061  1166.3718  0.124294 -434.025313 -434.017121 -434.016177 -434.059037  29.298 -1552.068210 -1561.147638 -1570.037558 -1443.107548
125154  gdb_125155              CC1=C(ON=N1)C1CO1       3.10390    1.400670    1.034960   3.4226   68.64 -0.2593 -0.0406  0.2187  1104.7689  0.111506 -453.903150 -453.895167 -453.894223 -453.936532  28.501 -1487.680767 -1496.002791 -1504.299715 -1385.243060
125155  gdb_125156                Cc1c(onn1)N2CC2       2.94470    1.488910    1.038450   4.7923   73.62 -0.2282 -0.0217  0.2065  1117.4465  0.123481 -434.019581 -434.011250 -434.010306 -434.053758  29.513 -1548.471329 -1557.463533 -1566.353453 -1439.794928
125156  gdb_125157                 Cc1c(onn1)N=CN       3.42069    1.104820    0.839450   6.4625   79.64 -0.2162 -0.0386  0.1775  1304.2431  0.111362 -450.125881 -450.116720 -450.115776 -450.160787  31.277 -1466.571364 -1474.153555 -1482.450479 -1364.729791
125157  gdb_125158              CC1=C2C(O)CN2N=C1       2.65958    1.544640    1.032750   1.3652   76.54 -0.2331  0.0163  0.2495  1140.4122  0.137221 -417.989900 -417.981654 -417.980709 -418.023541  30.027 -1678.450406 -1688.385128 -1697.867417 -1563.060286
125158  gdb_125159              CC1=C2C(O)CN2N=N1       2.79316    1.517850    1.039710   3.4095   72.63 -0.2487 -0.0006  0.2481  1118.6276  0.125026 -434.026681 -434.018602 -434.017658 -434.060083  29.204 -1552.926643 -1562.076979 -1570.966899 -1443.763922
125159  gdb_125160              CC1=C2C3CC3N2N=C1       3.24955    1.632410    1.225590   2.8666   79.45 -0.2255  0.0030  0.2285  1027.8709  0.137874 -380.825592 -380.818282 -380.817338 -380.857703  28.031 -1712.021510 -1722.544208 -1732.027124 -1595.927324
125160  gdb_125161              CC1=C2C3CC3N2N=N1       3.49431    1.576370    1.209990   4.9367   75.73 -0.2394 -0.0113  0.2281  1019.9581  0.125499 -396.861520 -396.854247 -396.853303 -396.893856  27.345 -1585.962482 -1595.619218 -1604.509138 -1476.386860
125161  gdb_125162            Cc1c2c(n[nH]1)CC=C2       3.30941    1.569270    1.078730   2.1502   83.15 -0.2008  0.0027  0.2035  1091.9623  0.138567 -380.907351 -380.899733 -380.898789 -380.939871  29.096 -1763.326018 -1773.655444 -1783.138360 -1647.488484
125162  gdb_125163               Cc1c2c(no1)CC=C2       3.39803    1.562150    1.084540   3.1632   79.54 -0.2196 -0.0182  0.2014  1073.8025  0.125640 -400.761093 -400.753798 -400.752854 -400.792976  27.916 -1683.818745 -1693.462303 -1702.352223 -1574.319052
125163  gdb_125164                 Cc1cnn2c1C=CC2       3.27781    1.629700    1.103480   2.5400   83.30 -0.2090 -0.0244  0.1846  1074.2755  0.138685 -380.907153 -380.899654 -380.898710 -380.939969  28.191 -1763.201771 -1773.605870 -1783.088786 -1647.549980
125164  gdb_125165               Cc1c2n(nn1)CC=C2       3.45177    1.612240    1.114240   4.7280   79.02 -0.2239 -0.0376  0.1863  1051.2245  0.126615 -396.944370 -396.937061 -396.936117 -396.976755  27.284 -1637.951602 -1647.585748 -1656.475668 -1528.406729
125165  gdb_125166            Cc1c2c(n[nH]1)C=CC2       3.29639    1.577290    1.081110   2.7175   82.29 -0.2087 -0.0016  0.2071  1087.2853  0.138627 -380.907634 -380.899984 -380.899040 -380.940812  29.013 -1763.503603 -1773.812948 -1783.295864 -1648.078970
125166  gdb_125167               Cc1c2c(no1)C=CC2       3.38188    1.571340    1.087280   3.8429   78.35 -0.2384 -0.0263  0.2121  1068.8864  0.125787 -400.761304 -400.754033 -400.753089 -400.793204  27.793 -1683.951149 -1693.609768 -1702.499688 -1574.462124
125167  gdb_125168                 Cc1cnn2c1CC=C2       3.26427    1.636230    1.104790   2.6886   82.28 -0.2126 -0.0125  0.2001  1071.0448  0.138389 -380.906040 -380.898567 -380.897623 -380.938551  28.356 -1762.503354 -1772.923768 -1782.406684 -1646.660172
125168  gdb_125169               Cc1c2n(nn1)C=CC2       3.44200    1.617300    1.115490   4.8762   77.87 -0.2346 -0.0305  0.2042  1048.2094  0.126333 -396.942638 -396.935350 -396.934406 -396.974863  27.409 -1636.864757 -1646.512080 -1655.402000 -1527.219482
125169  gdb_125170             Cc1c2c(n[nH]1)CCC2       3.08703    1.498060    1.040330   2.3754   82.79 -0.2204  0.0248  0.2452  1160.1360  0.162517 -382.112965 -382.104879 -382.103935 -382.146058  30.562 -1892.008033 -1903.820890 -1914.489798 -1763.159100
125170  gdb_125171                Cc1c2c(no1)CCC2       3.16343    1.491280    1.046360   3.4933   79.00 -0.2381 -0.0038  0.2343  1141.3613  0.149522 -401.967177 -401.959382 -401.958438 -401.999729  29.490 -1812.795690 -1823.902599 -1833.978511 -1690.344839
125171  gdb_125172                  Cc1cnn2c1CCC2       3.06691    1.553910    1.063490   2.9420   82.66 -0.2188  0.0332  0.2520  1141.5681  0.162759 -382.114258 -382.106248 -382.105304 -382.147879  29.691 -1892.819403 -1904.679950 -1915.348858 -1764.301794
125172  gdb_125173                Cc1c2n(nn1)CCC2       3.22056    1.535880    1.072990   5.1246   78.43 -0.2338  0.0127  0.2465  1118.9222  0.150772 -398.151902 -398.144108 -398.143164 -398.184806  28.794 -1767.837180 -1778.944089 -1789.020001 -1645.247022
125173  gdb_125174                Cc1c2n(nc1N)CC2       3.04973    1.498610    1.031260   2.4668   81.65 -0.1907  0.0363  0.2270  1153.3813  0.149517 -398.119726 -398.111219 -398.110275 -398.152991  31.500 -1747.646450 -1758.305946 -1768.381858 -1625.282823
125174  gdb_125175                Cc1c2n(nc1O)CC2       3.05099    1.511450    1.037860   2.3159   77.08 -0.2077  0.0281  0.2358  1127.8663  0.137313 -418.000346 -417.992162 -417.991218 -418.033404  30.191 -1685.005365 -1694.978993 -1704.461909 -1569.249407
125175  gdb_125176             Cc1c2c(n[nH]1)NCC2       3.19089    1.519060    1.056070   2.4645   79.53 -0.1866  0.0327  0.2193  1125.9898  0.151078 -398.153967 -398.145885 -398.144941 -398.186884  30.346 -1769.132986 -1780.059173 -1790.135085 -1646.550986
125176  gdb_125177                Cc1c2c(no1)NCC2       3.26402    1.514650    1.061450   3.9952   75.92 -0.2162  0.0089  0.2250  1107.7002  0.138328 -418.010381 -418.002696 -418.001752 -418.042740  29.060 -1691.302417 -1701.589172 -1711.072088 -1575.107831
125177  gdb_125178             Cc1c2c(n[nH]1)OCC2       3.25632    1.525380    1.061340   3.8632   75.05 -0.2058  0.0259  0.2317  1105.2040  0.138406 -418.029753 -418.021715 -418.020771 -418.063106  29.283 -1703.458522 -1713.523766 -1723.006682 -1587.887679
125178  gdb_125179                Cc1c2c(no1)OCC2       3.32966    1.521050    1.066200   5.0065   71.56 -0.2409 -0.0008  0.2402  1087.5816  0.125638 -437.884034 -437.876366 -437.875422 -437.916930  27.933 -1624.289476 -1633.698346 -1642.588266 -1515.169426
125179  gdb_125180                Cc1c2c(no1)CNC2       3.24669    1.487470    1.049420   3.0100   74.90 -0.2393 -0.0078  0.2315  1115.9025  0.138425 -417.999068 -417.991353 -417.990408 -418.031618  28.778 -1684.203408 -1694.471338 -1703.953626 -1568.128676
125180  gdb_125181             Cc1c2c(n[nH]1)COC2       3.22820    1.498440    1.043590   3.4952   75.47 -0.2275  0.0154  0.2429  1114.6120  0.138191 -418.024199 -418.016091 -418.015146 -418.058290  28.998 -1699.973337 -1709.994655 -1719.476944 -1584.865596
125181  gdb_125182                Cc1c2c(no1)COC2       3.31314    1.491010    1.049430   2.8026   71.85 -0.2484 -0.0153  0.2331  1096.1335  0.125190 -437.876521 -437.868747 -437.867803 -437.909654  27.944 -1619.575001 -1628.917355 -1637.807275 -1510.603671
125182  gdb_125183          Cc1c2c([nH]cn2)n[nH]1       3.43198    1.664050    1.128570   0.9874   74.44 -0.2062  0.0004  0.2066  1016.2199  0.116338 -413.023216 -413.015849 -413.014905 -413.055759  27.490 -1538.824005 -1547.532575 -1555.829499 -1435.755652
125183  gdb_125184             Cc1c2c([nH]cn2)no1       3.51761    1.657790    1.134730   2.2697   71.10 -0.2233 -0.0278  0.1954   998.5593  0.103206 -432.873859 -432.866825 -432.865881 -432.905534  26.365 -1457.372082 -1465.401060 -1473.104988 -1360.496615
125184  gdb_125185             Cc1c2c(n[nH]1)ocn2       3.51516    1.661870    1.136410   2.4397   69.80 -0.2281 -0.0163  0.2119   996.6998  0.103984 -432.891127 -432.884096 -432.883152 -432.923553  25.916 -1468.207908 -1476.238768 -1483.942696 -1371.803700
125185  gdb_125186                Cc1c2c(no1)ocn2       3.60308    1.656400    1.142820   2.3316   66.64 -0.2465 -0.0440  0.2026   979.1778  0.090777 -452.739918 -452.733206 -452.732262 -452.771449  24.845 -1385.593838 -1392.936321 -1400.047253 -1295.365574
125186  gdb_125187          Cc1c2c(c[nH]1)[nH]nn2       3.39228    1.642000    1.114140   5.0646   76.19 -0.1907 -0.0157  0.1750  1024.0249  0.115229 -412.993375 -412.985900 -412.984955 -413.025553  28.121 -1520.098509 -1528.739308 -1537.035605 -1416.801115
125187  gdb_125188          Cc1c2c([nH]nn2)n[nH]1       3.50412    1.652760    1.130930   3.6451   70.91 -0.2268 -0.0312  0.1956   997.9328  0.104120 -429.034663 -429.027506 -429.026562 -429.067252  26.394 -1397.402930 -1405.354096 -1413.058024 -1300.740816
125188  gdb_125189             Cc1c2c(c[nH]1)onn2       3.38940    1.641560    1.113630   5.8346   72.74 -0.2117 -0.0431  0.1687  1010.4370  0.101942 -432.854687 -432.847342 -432.846398 -432.886970  27.391 -1445.341480 -1453.175302 -1460.879230 -1348.847538
125189  gdb_125190                Cc1c2c(co1)onn2       3.50288    1.632570    1.121360   3.3970   69.05 -0.2282 -0.0673  0.1608   990.9777  0.089113 -452.716595 -452.709528 -452.708583 -452.748289  26.219 -1370.958445 -1378.078162 -1385.188467 -1280.832465
125190  gdb_125191             Cc1c2c(n[nH]1)onn2       3.48020    1.656890    1.130360   5.7853   67.83 -0.2514 -0.0589  0.1926   984.8374  0.090421 -448.894422 -448.887241 -448.886296 -448.926758  26.103 -1321.671378 -1328.718932 -1335.829237 -1231.588069
125191  gdb_125192                Cc1c2c(no1)onn2       3.50157    1.657520    1.132930   4.4130   65.33 -0.2718 -0.0888  0.1829   969.5810  0.076563 -468.741042 -468.733843 -468.732899 -468.773291  25.630 -1237.694987 -1243.842692 -1250.360628 -1154.294648
125192  gdb_125193          Cc1c2c(nc[nH]2)n[nH]1       3.50575    1.633700    1.122180   5.8021   74.24 -0.2077  0.0004  0.2081  1020.9514  0.116250 -413.019648 -413.012231 -413.011287 -413.052338  27.517 -1536.585053 -1545.262248 -1553.559172 -1433.608944
125193  gdb_125194             Cc1c2c(nc[nH]2)no1       3.59308    1.629610    1.129010   6.6435   70.79 -0.2248 -0.0313  0.1934  1002.6951  0.103023 -432.869501 -432.862325 -432.861381 -432.901577  26.491 -1454.637398 -1462.577269 -1470.281197 -1358.013562
125194  gdb_125195             Cc1c2c(n[nH]1)CCN2       3.11254    1.544290    1.059910   1.9690   79.61 -0.1912  0.0253  0.2165  1124.9248  0.151109 -398.147479 -398.139473 -398.138528 -398.180147  30.195 -1765.061708 -1776.035585 -1786.110870 -1642.323457
125195  gdb_125196                Cc1c2c(no1)CCN2       3.22401    1.529420    1.064850   3.8865   76.45 -0.2012  0.0005  0.2017  1107.2425  0.138167 -418.002580 -417.994876 -417.993932 -418.035019  29.040 -1686.407220 -1696.682052 -1706.164968 -1570.262834
125196  gdb_125197                  Cc1cnn2c1NCC2       3.10910    1.603040    1.085420   3.4573   79.49 -0.1932  0.0405  0.2337  1105.4944  0.151400 -398.151119 -398.143272 -398.142328 -398.183945  29.229 -1767.345841 -1778.419492 -1788.495404 -1644.706737
125197  gdb_125198                Cc1c2n(nn1)CCN2       3.27000    1.580550    1.093720   5.5955   75.53 -0.2074  0.0174  0.2249  1084.0832  0.139267 -414.187688 -414.179997 -414.179053 -414.220323  28.395 -1641.689046 -1651.971408 -1661.454324 -1525.307462
125198  gdb_125199          Cc1c2c(c[nH]1)nn[nH]2       3.46837    1.608030    1.106250   5.5971   76.02 -0.1911 -0.0169  0.1743  1029.4235  0.115207 -412.991748 -412.984226 -412.983282 -413.024501  28.018 -1519.077552 -1527.688858 -1535.985782 -1416.140976
125199  gdb_125200             Cc1c2c(nco2)n[nH]1       3.48895    1.672970    1.138810   4.0948   69.74 -0.2317 -0.0189  0.2127   995.3552  0.103989 -432.887876 -432.880832 -432.879888 -432.920579  25.877 -1466.167876 -1474.190578 -1481.894506 -1369.937488
125200  gdb_125201                Cc1c2c(nco2)no1       3.58243    1.665090    1.144850   4.2796   66.31 -0.2500 -0.0483  0.2017   978.0591  0.090852 -452.736206 -452.729491 -452.728547 -452.767768  24.793 -1383.264524 -1390.605125 -1397.716057 -1293.055713
125201  gdb_125202             Cc1c2c(n[nH]1)CCO2       3.13787    1.575980    1.072680   1.0226   75.99 -0.1978  0.0221  0.2199  1099.2724  0.138351 -418.023892 -418.015914 -418.014969 -418.056846  29.340 -1699.780691 -1709.883586 -1719.365875 -1583.959473
125202  gdb_125203                Cc1c2c(no1)CCO2       3.22471    1.563830    1.077090   2.7993   72.58 -0.2182 -0.0069  0.2114  1082.2251  0.125469 -437.876877 -437.869263 -437.868319 -437.909391  28.073 -1619.798394 -1629.241150 -1638.131070 -1510.438636
125203  gdb_125204                  Cc1cnn2c1OCC2       3.10866    1.641140    1.099520   2.5745   75.47 -0.2075  0.0341  0.2416  1080.1144  0.138613 -418.025407 -418.017542 -418.016597 -418.059067  28.315 -1700.731368 -1710.905171 -1720.387460 -1585.353170
125204  gdb_125205                Cc1c2n(nn1)CCO2       3.27692    1.612880    1.106200   4.8958   71.59 -0.2220  0.0096  0.2316  1060.2038  0.126437 -434.060436 -434.052752 -434.051807 -434.093560  27.473 -1574.108209 -1583.506411 -1592.395704 -1464.771041
125205  gdb_125206             Cc1c2c(n[nH]1)OCO2       3.31859    1.601020    1.097810   2.6644   68.36 -0.2029  0.0202  0.2231  1043.8410  0.114184 -453.938051 -453.930292 -453.929348 -453.970745  28.006 -1509.581459 -1518.044045 -1526.340969 -1406.712026
125206  gdb_125207                Cc1c2c(no1)OCO2       3.40636    1.590480    1.100480   3.6191   65.09 -0.2291 -0.0019  0.2272  1028.2784  0.101382 -473.791759 -473.784335 -473.783391 -473.824316  26.613 -1430.052850 -1437.837100 -1445.541028 -1333.835013
125207  gdb_125208             Cc1c2c(c[nH]1)nno2       3.43266    1.638700    1.116940   5.7317   72.69 -0.2112 -0.0444  0.1669  1008.0015  0.102079 -432.853398 -432.846149 -432.845205 -432.885205  27.279 -1444.532621 -1452.426684 -1460.130612 -1347.739985
125208  gdb_125209                Cc1c2c(co1)nno2       3.56319    1.625620    1.124160   3.1458   68.78 -0.2273 -0.0691  0.1582   989.0135  0.089272 -452.714605 -452.707609 -452.706665 -452.746151  26.048 -1369.709702 -1376.873973 -1383.984905 -1279.490851
125209  gdb_125210             Cc1c2c(n[nH]1)nno2       3.52814    1.651640    1.132970   5.2762   68.29 -0.2424 -0.0646  0.1778   982.6256  0.090346 -448.890344 -448.883126 -448.882182 -448.922986  26.128 -1319.112397 -1326.136733 -1333.247665 -1229.221105
125210  gdb_125211                Cc1c2c(nno2)no1       3.63340    1.643260    1.139560   3.4306   64.77 -0.2615 -0.0950  0.1665   965.1755  0.077006 -468.732670 -468.725732 -468.724788 -468.764493  25.165 -1232.441481 -1238.752967 -1245.270903 -1148.773824
125211  gdb_125212             CC1=CC(=N)C(C)=NO1       3.18381    1.363000    0.965760   2.8525   82.22 -0.2319 -0.0425  0.1893  1205.1832  0.135330 -418.007266 -417.998734 -417.997790 -418.040357  31.812 -1689.347727 -1699.102982 -1708.585898 -1573.612477
125212  gdb_125213             CC1=CC(=N)C(N)=NN1       3.16687    1.374400    0.966030   3.8167   83.95 -0.1887 -0.0145  0.1742  1191.3351  0.138283 -414.210745 -414.202296 -414.201352 -414.243603  32.412 -1656.157521 -1665.964231 -1675.447147 -1539.915871
125213  gdb_125214             CC1=CC(=N)C(N)=NO1       3.18550    1.389820    0.975610   1.2556   79.21 -0.2226 -0.0400  0.1826  1168.6862  0.125013 -434.058766 -434.050568 -434.049623 -434.091405  31.247 -1573.060269 -1582.135932 -1591.025224 -1463.418759
125214  gdb_125215             CC1=CC(=N)C(O)=NN1       3.19982    1.378420    0.969230   4.8956   79.25 -0.1955 -0.0187  0.1768  1167.9472  0.125910 -434.091644 -434.083400 -434.082455 -434.124395  31.192 -1593.691510 -1602.738307 -1611.627600 -1484.120281
125215  gdb_125216               CC1=CC(=N)NN=C1C       2.98383    1.386940    0.958040   2.6971   86.07 -0.2025 -0.0429  0.1596  1218.9281  0.148735 -398.158735 -398.150210 -398.149266 -398.191585  32.584 -1772.124949 -1782.773149 -1792.849061 -1649.500905
125216  gdb_125217               CC1=CC(=N)NN=C1O       3.06738    1.410550    0.971990   2.6042   78.05 -0.1978 -0.0442  0.1535  1158.8715  0.125710 -434.093105 -434.085006 -434.084062 -434.125563  31.090 -1594.608301 -1603.746087 -1612.636007 -1484.853211
125217  gdb_125218               CC1=CC(=N)ON=C1C       2.97639    1.406200    0.966430   4.2086   81.82 -0.2305 -0.0637  0.1668  1196.3420  0.135160 -418.008161 -417.999673 -417.998729 -418.041169  31.892 -1689.909347 -1699.692213 -1709.175129 -1574.122014
125218  gdb_125219               CC1=CC(=N)ON=C1N       3.03216    1.424860    0.976560   4.8242   78.57 -0.2168 -0.0580  0.1589  1160.0000  0.124733 -434.061176 -434.052964 -434.052020 -434.093775  31.405 -1574.572566 -1583.639443 -1592.529363 -1464.905955
125219  gdb_125220               CC1=CC(=N)ON=C1O       3.07015    1.430290    0.981610   3.2944   74.28 -0.2281 -0.0641  0.1640  1135.9709  0.112342 -453.942702 -453.934730 -453.933786 -453.975234  30.078 -1512.500003 -1520.828930 -1529.125854 -1409.528914
125220  gdb_125221            Cc1cc(n[nH]1)C(=O)N       4.46017    1.035930    0.845110   4.5968   73.76 -0.2404 -0.0109  0.2295  1316.1408  0.125500 -434.137693 -434.128739 -434.127795 -434.172174  31.658 -1622.587672 -1631.188938 -1640.078858 -1514.102033
125221  gdb_125222             Cc1cc(n[nH]1)C2CC2       4.29178    0.989900    0.863740   2.3121   83.86 -0.2197  0.0296  0.2494  1384.1986  0.160772 -382.090973 -382.082306 -382.081362 -382.125204  32.072 -1878.207856 -1889.656130 -1900.325038 -1750.073028
125222  gdb_125223              CC1=CC(=NN1)C1CN1       5.66968    0.932160    0.853440   4.0658   80.43 -0.2172  0.0158  0.2329  1375.5827  0.149919 -398.132858 -398.124366 -398.123421 -398.167092  30.857 -1755.886899 -1766.555807 -1776.631091 -1634.131327
125223  gdb_125224              CC1=CC(=NN1)C1CO1       5.68044    0.926510    0.844060   3.7383   76.63 -0.2342  0.0124  0.2466  1368.4020  0.136873 -418.010414 -418.001978 -418.001034 -418.044949  30.152 -1691.323125 -1701.138621 -1710.621537 -1576.493998
125224  gdb_125225             Cc1cc(n[nH]1)N2CC2       5.18676    1.000790    0.881650   2.4847   80.76 -0.2044  0.0303  0.2347  1335.1945  0.149004 -398.126029 -398.117489 -398.116544 -398.160206  31.161 -1751.601640 -1762.240427 -1772.315712 -1629.810300
125225  gdb_125226               Cc1cc(no1)C(=N)N       4.50409    1.046540    0.854380   0.4961   75.19 -0.2396 -0.0280  0.2116  1311.6254  0.124797 -434.084178 -434.075597 -434.074653 -434.117781  31.407 -1589.006528 -1597.841854 -1606.731774 -1479.969936
125226  gdb_125227               Cc1cc(no1)C(=O)N       4.58271    1.037120    0.850200   1.8545   69.76 -0.2590 -0.0386  0.2204  1295.5932  0.112400 -453.988055 -453.979437 -453.978492 -454.021942  30.583 -1540.959419 -1548.882975 -1557.179271 -1438.838604
125227  gdb_125228                Cc1cc(no1)C2CC2       4.44309    0.990460    0.870020   3.0567   80.15 -0.2444  0.0005  0.2449  1361.4804  0.147801 -401.945607 -401.937233 -401.936289 -401.979274  30.923 -1799.260321 -1810.003902 -1820.079814 -1677.509142
125228  gdb_125229              CC1=CC(=NO1)C1CN1       5.77216    0.938900    0.861290   3.5105   76.78 -0.2394 -0.0128  0.2266  1351.4700  0.136864 -417.985566 -417.977362 -417.976418 -418.019219  29.744 -1675.730782 -1685.691859 -1695.174775 -1560.348192
125229  gdb_125230              CC1=CC(=NO1)C1CO1       4.59196    1.000120    0.873410   2.6663   72.73 -0.2548 -0.0121  0.2426  1310.7673  0.123798 -437.865167 -437.857047 -437.856103 -437.898708  29.128 -1612.450264 -1621.575500 -1630.465420 -1503.734957
125230  gdb_125231                Cc1cc(no1)N2CC2       5.31932    1.004740    0.887000   2.7795   77.29 -0.2316  0.0028  0.2344  1313.9977  0.136135 -417.980553 -417.972355 -417.971411 -418.013998  29.914 -1672.585079 -1682.549922 -1692.032838 -1557.071967
125231  gdb_125232            Cc1cc(=O)c(n[nH]1)C       3.18942    1.351530    0.960520   5.2798   80.55 -0.2198 -0.0292  0.1905  1206.8393  0.136382 -418.057155 -418.048505 -418.047561 -418.090528  31.841 -1720.653523 -1730.334732 -1739.817648 -1605.095231
125232  gdb_125233               Cc1cc(=O)c(no1)C       3.20156    1.366950    0.969390   2.6587   76.49 -0.2428 -0.0572  0.1856  1184.5131  0.122776 -437.902876 -437.894370 -437.893426 -437.936094  31.052 -1636.113001 -1644.996018 -1653.885938 -1527.195009
125233  gdb_125234            Cc1cc(=O)c(n[nH]1)N       3.27267    1.375200    0.974650   4.3693   78.13 -0.2011 -0.0222  0.1790  1163.9084  0.125852 -434.117543 -434.109122 -434.108178 -434.150938  31.595 -1609.943365 -1618.879094 -1627.769014 -1500.776252
125234  gdb_125235               Cc1cc(=O)c(no1)N       3.29104    1.390060    0.983600   1.6210   73.70 -0.2328 -0.0497  0.1830  1142.0922  0.112226 -453.962643 -453.954359 -453.953414 -453.995469  30.839 -1525.013160 -1533.146304 -1541.442601 -1422.226558
125235  gdb_125236               Cc1cc(=O)c(no1)O       3.21276    1.399590    0.980830   3.5959   69.32 -0.2490 -0.0579  0.1910  1126.9266  0.100139 -473.831339 -473.823479 -473.822534 -473.863910  29.055 -1454.889657 -1462.400312 -1470.103612 -1358.680604
125236  gdb_125237              Cc1cc(=O)[nH]nc1C       3.01496    1.384270    0.959940   4.0315   79.60 -0.2295 -0.0525  0.1770  1195.0328  0.136839 -418.066012 -418.057718 -418.056774 -418.098713  31.287 -1726.211371 -1736.115973 -1745.598889 -1610.231392
125237  gdb_125238              Cc1cc(=O)[nH]nc1N       3.06791    1.400900    0.968820   4.8186   76.45 -0.2092 -0.0486  0.1606  1159.6287  0.126310 -434.118348 -434.110320 -434.109376 -434.150618  30.937 -1610.448510 -1619.630849 -1628.520769 -1500.575449
125238  gdb_125239              Cc1cc(=O)[nH]nc1O       3.10220    1.406540    0.973540   3.5395   71.95 -0.2222 -0.0546  0.1677  1135.5999  0.113877 -454.000372 -453.992557 -453.991612 -454.032611  29.707 -1548.688447 -1557.115893 -1565.412189 -1445.533497
125239  gdb_125240                 Cc1cc(=O)onc1C       2.99980    1.403170    0.967450   6.0863   75.39 -0.2598 -0.0759  0.1839  1174.6467  0.123023 -437.909450 -437.901143 -437.900198 -437.942298  30.867 -1640.238245 -1649.246137 -1658.135429 -1531.088075
125240  gdb_125241                 Cc1cc(=O)onc1N       3.05714    1.421310    0.977470   6.6401   72.21 -0.2379 -0.0707  0.1671  1138.5343  0.112583 -453.962410 -453.954384 -453.953439 -453.994839  30.386 -1524.866950 -1533.161992 -1541.458288 -1421.831228
125241  gdb_125242              Cc1cc(n[nH]1)CC#C       3.88982    0.964070    0.806230   2.7936   80.80 -0.2338  0.0221  0.2559  1408.5915  0.135659 -380.868573 -380.859503 -380.858559 -380.903772  32.616 -1738.992474 -1748.410756 -1757.893672 -1624.836037
125242  gdb_125243                 Cc1cc(no1)CC#C       4.04783    0.958510    0.814810   2.8263   77.19 -0.2529 -0.0076  0.2453  1386.0990  0.122667 -400.721993 -400.713235 -400.712291 -400.756400  31.478 -1659.283143 -1668.008656 -1676.898576 -1551.367283
125243  gdb_125244              Cc1cc(n[nH]1)CC#N       3.99080    0.953310    0.810520   5.2611   75.94 -0.2477  0.0079  0.2556  1380.8348  0.125505 -396.977561 -396.968897 -396.967953 -397.012577  30.412 -1658.779253 -1667.563124 -1676.453044 -1550.885356
125244  gdb_125245                 Cc1cc(no1)CC#N       4.13680    0.953170    0.815230   3.5639   72.36 -0.2668 -0.0229  0.2439  1358.8979  0.112406 -416.829111 -416.820732 -416.819788 -416.863353  29.358 -1577.896481 -1585.970639 -1594.267563 -1476.254456
125245  gdb_125246              Cc1cc(n[nH]1)CC=O       4.21701    0.870070    0.769400   4.4372   77.02 -0.2369 -0.0191  0.2178  1466.0838  0.135683 -418.049030 -418.039972 -418.039028 -418.084935  31.341 -1715.555013 -1724.980198 -1734.463114 -1601.585573
125246  gdb_125247                 Cc1cc(no1)CC=O       4.36812    0.869460    0.772320   2.7379   73.29 -0.2566 -0.0374  0.2191  1445.4217  0.122584 -437.901595 -437.892806 -437.891862 -437.936855  30.294 -1635.309162 -1644.014594 -1652.904514 -1527.672543
125247  gdb_125248               Cc1cc(n[nH]1)CCO       6.50152    0.726070    0.661840   2.7966   79.22 -0.2299  0.0287  0.2586  1681.6733  0.159564 -419.233834 -419.224118 -419.223174 -419.270092  34.015 -1831.178566 -1841.967956 -1852.636864 -1704.059675
125248  gdb_125249                  Cc1cc(no1)CCO       6.71416    0.728590    0.665390   1.7898   75.68 -0.2485 -0.0005  0.2481  1658.4674  0.146555 -439.088480 -439.079083 -439.078139 -439.123846  32.891 -1752.238561 -1762.339574 -1772.415486 -1631.297497
125249  gdb_125250                 Cc1cc(nn1C=O)N       2.43848    1.479040    0.926860   5.0473   77.98 -0.2201 -0.0333  0.1868  1208.5923  0.125185 -434.112487 -434.104088 -434.103144 -434.145353  31.197 -1606.770680 -1615.720213 -1624.610133 -1497.271615
125250  gdb_125251              Cc1cc(n[nH]c1=O)N       3.08941    1.392510    0.966670   4.0618   76.87 -0.2082 -0.0470  0.1612  1166.1730  0.126120 -434.121300 -434.113118 -434.112174 -434.153829  31.101 -1612.300917 -1621.386620 -1630.276540 -1502.590381
125251  gdb_125252               CC1=CC(N)=NOC1=N       3.04141    1.416400    0.973280   4.1198   78.41 -0.2178 -0.0572  0.1605  1165.1362  0.124635 -434.063980 -434.055689 -434.054745 -434.096698  31.507 -1576.332101 -1585.349405 -1594.239325 -1466.740164
125252  gdb_125253                 Cc1cc(noc1=O)N       3.08138    1.415110    0.976720   5.9186   72.63 -0.2368 -0.0692  0.1675  1144.6443  0.112393 -453.964791 -453.956635 -453.955691 -453.997409  30.560 -1526.361049 -1534.574515 -1542.871439 -1423.443926
125253  gdb_125254              Cc1cc(n[nH]1)NC=N       3.80381    1.058890    0.832610   1.2433   80.22 -0.1991  0.0192  0.2183  1349.2837  0.138100 -414.222390 -414.213618 -414.212674 -414.256649  31.689 -1663.464863 -1673.068888 -1682.551804 -1548.102354
125254  gdb_125255                 Cc1cc(no1)NC=N       3.92965    1.058280    0.838100   1.7920   76.18 -0.2254 -0.0067  0.2187  1326.8905  0.125172 -434.076118 -434.067687 -434.066743 -434.109805  30.391 -1583.948805 -1592.878258 -1601.768178 -1474.964925
125255  gdb_125256              Cc1cc(n[nH]1)NC=O       3.83209    1.063870    0.837040   3.2423   75.30 -0.2191  0.0067  0.2258  1320.0699  0.125872 -434.125107 -434.116587 -434.115643 -434.159166  30.400 -1614.689844 -1623.563448 -1632.453368 -1505.939396
125256  gdb_125257                 Cc1cc(no1)NC=O       3.95863    1.064060    0.843040   0.2533   71.38 -0.2469 -0.0189  0.2280  1297.2360  0.112826 -453.977655 -453.969440 -453.968496 -454.011192  29.193 -1534.433325 -1542.609767 -1550.906691 -1432.092882
125257  gdb_125258                 Cc1cc(nn1C=O)O       2.44189    1.486110    0.929210   3.8566   72.71 -0.2424 -0.0412  0.2012  1183.0118  0.112995 -453.991856 -453.983806 -453.982862 -454.024509  29.689 -1543.344580 -1551.624562 -1559.921486 -1440.449420
125258  gdb_125259               CC1=CC(O)=NNC1=N       3.09079    1.393410    0.966060   1.6935   77.69 -0.1993 -0.0445  0.1547  1162.2842  0.125803 -434.095148 -434.087111 -434.086166 -434.127518  30.986 -1595.890301 -1605.066993 -1613.956286 -1486.079991
125259  gdb_125260              Cc1cc(n[nH]c1=O)O       3.10638    1.398080    0.969840   2.4965   72.08 -0.2222 -0.0541  0.1681  1140.4216  0.113867 -454.002347 -453.994509 -453.993564 -454.034646  29.686 -1549.927777 -1558.340790 -1566.637087 -1446.810478
125260  gdb_125261               CC1=CC(O)=NOC1=N       3.05665    1.422470    0.976500   2.3660   73.74 -0.2300 -0.0646  0.1655  1139.7231  0.112391 -453.944369 -453.936425 -453.935481 -453.976861  30.039 -1513.546060 -1521.892558 -1530.189482 -1410.549871
125261  gdb_125262                 Cc1cc(noc1=O)O       3.09552    1.421510    0.979990   4.2014   68.12 -0.2533 -0.0771  0.1762  1119.3087  0.100175 -473.845012 -473.837213 -473.836268 -473.877394  29.060 -1463.469587 -1471.018520 -1478.721821 -1367.141936
125262  gdb_125263               CC1=CC(OC=N)=NN1       7.05332    0.829240    0.748400   4.9546   76.15 -0.2300  0.0066  0.2366  1474.6368  0.124834 -434.090407 -434.081619 -434.080675 -434.125231  30.640 -1592.915281 -1601.620714 -1610.510634 -1484.644878
125263  gdb_125264               CC1=CC(OC=N)=NO1       7.30577    0.833150    0.752600   2.8187   72.67 -0.2581 -0.0195  0.2386  1451.6111  0.111792 -453.942554 -453.934056 -453.933112 -453.977007  29.415 -1512.407132 -1520.405989 -1528.702913 -1410.641487
125264  gdb_125265              Cc1cc(n[nH]1)OC=O       6.90768    0.825450    0.751100   6.2307   70.59 -0.2480 -0.0026  0.2454  1445.2689  0.112588 -453.992312 -453.983783 -453.982839 -454.026668  29.573 -1543.630724 -1551.610129 -1559.907053 -1441.804211
125265  gdb_125266                 Cc1cc(no1)OC=O       7.21628    0.828350    0.753960   4.7810   67.28 -0.2703 -0.0290  0.2413  1423.8654  0.099457 -473.843072 -473.834819 -473.833875 -473.876925  28.445 -1462.252220 -1469.516264 -1477.220192 -1366.847634
125266  gdb_125267            CC1=Cc2c(cn[nH]2)C1       5.06138    1.193660    0.977490   2.8677   83.67 -0.1996 -0.0115  0.1881  1180.9939  0.138971 -380.905164 -380.897788 -380.896843 -380.936785  28.777 -1761.953656 -1772.434939 -1781.917227 -1645.551991
125267  gdb_125268               CC1=Cc2c(cno2)C1       5.07797    1.204470    0.985370   4.3744   79.87 -0.2163 -0.0325  0.1838  1159.2724  0.125693 -400.756083 -400.748872 -400.747927 -400.787665  27.772 -1680.674925 -1690.371194 -1699.260487 -1570.986352
125268  gdb_125269              CC1=Cc2cn[nH]c2C1       5.07582    1.190220    0.975760   2.9157   82.54 -0.1970  0.0009  0.1978  1182.9257  0.139020 -380.902884 -380.895511 -380.894566 -380.934502  28.740 -1760.522935 -1771.006101 -1780.488389 -1644.119388
125269  gdb_125270                 CC1=Cc2cnoc2C1       5.10579    1.198820    0.982660   3.6479   78.30 -0.2134 -0.0183  0.1951  1161.9439  0.125628 -400.752589 -400.745370 -400.744426 -400.784145  27.839 -1678.482409 -1688.173658 -1697.063578 -1568.777520
125270  gdb_125271          Cc1cc2c([nH]1)cn[nH]2       5.29796    1.236920    1.009100   3.1142   79.54 -0.1938  0.0155  0.2093  1133.8169  0.127734 -396.966698 -396.959147 -396.958203 -396.998530  28.922 -1651.962623 -1661.444912 -1670.334832 -1542.070737
125271  gdb_125272             Cc1cc2c([nH]1)cno2       5.31732    1.247010    1.016520   5.3169   76.02 -0.2106 -0.0097  0.2009  1112.8693  0.114751 -416.817760 -416.810499 -416.809555 -416.849501  27.575 -1570.773626 -1579.549340 -1587.846264 -1467.562201
125272  gdb_125273          Cc1cc2c([nH]1)nn[nH]2       5.35802    1.264920    1.029900   4.4144   75.83 -0.2086 -0.0060  0.2026  1099.2667  0.115669 -413.003678 -412.996397 -412.995453 -413.035285  27.790 -1526.563735 -1535.326270 -1543.623194 -1422.908033
125273  gdb_125274             Cc1cc2c([nH]1)nno2       5.30642    1.275520    1.034970   5.7236   73.09 -0.2248 -0.0374  0.1873  1080.3468  0.101978 -432.860105 -432.852825 -432.851880 -432.891841  27.319 -1448.741323 -1456.615934 -1464.319234 -1351.904135
125274  gdb_125275               Cc1cc2cnoc2[nH]1       5.30175    1.250160    1.018040   4.0995   74.77 -0.2076  0.0040  0.2116  1112.5056  0.114673 -416.817290 -416.810076 -416.809132 -416.848810  27.646 -1570.478697 -1579.283903 -1587.580827 -1467.128592
125275  gdb_125276             CC1=CC2=C(N1)ON=N2       3.23858    1.262210    0.913400   4.5612   80.87 -0.1954 -0.0634  0.1320  1195.2999  0.100710 -432.900103 -432.891911 -432.890966 -432.932978  29.707 -1473.840428 -1481.142751 -1488.846051 -1377.717972
125276  gdb_125277            Cc1cc2cn[nH]c2[nH]1       5.29063    1.236270    1.008410   4.0597   78.61 -0.1911  0.0289  0.2201  1135.1501  0.127236 -396.962307 -396.954530 -396.953586 -396.994325  29.301 -1649.207231 -1658.547703 -1667.437623 -1539.432062
125277  gdb_125278               Cc1cc2cn[nH]c2o1       5.34017    1.270750    1.033090   2.3722   74.36 -0.2073  0.0145  0.2218  1100.9497  0.115327 -416.832827 -416.825702 -416.824757 -416.864263  27.271 -1580.228304 -1589.089359 -1597.385655 -1476.825489
125278  gdb_125279          Cc1cc2c([nH]1)[nH]nn2       5.34943    1.259580    1.026050   6.2457   75.11 -0.2053  0.0043  0.2096  1102.8219  0.115067 -412.995566 -412.988076 -412.987132 -413.027327  28.259 -1521.473382 -1530.104768 -1538.401692 -1417.914316
125279  gdb_125280             Cc1cc2c(o1)cn[nH]2       5.35540    1.267050    1.031200   2.9565   75.37 -0.2091 -0.0013  0.2078  1101.6060  0.115543 -416.834894 -416.827819 -416.826874 -416.866333  27.117 -1581.525365 -1590.417795 -1598.714092 -1478.124432
125280  gdb_125281                Cc1cc2c(o1)cno2       5.37015    1.276300    1.037880   3.7961   72.00 -0.2263 -0.0269  0.1994  1081.6727  0.102353 -436.683733 -436.676894 -436.675950 -436.715084  25.935 -1498.941416 -1507.093385 -1514.797313 -1402.222826
125281  gdb_125282                Cc1cc2c(o1)nno2       5.32034    1.308550    1.057150   4.9498   69.35 -0.2406 -0.0547  0.1859  1049.6502  0.089334 -452.725210 -452.718230 -452.717286 -452.756676  25.929 -1376.364435 -1383.538746 -1390.649678 -1286.095383
125282  gdb_125283                  Cc1cc2cnoc2o1       5.35710    1.286230    1.043940   3.9609   70.55 -0.2243 -0.0090  0.2153  1078.3079  0.102296 -436.684520 -436.677672 -436.676728 -436.715806  26.024 -1499.435266 -1507.581587 -1515.285515 -1402.675888
125283  gdb_125284             CC1=CC2=C(ON=N2)O1       3.35511    1.271960    0.927610   4.4050   76.74 -0.2135 -0.0771  0.1365  1167.1375  0.088318 -452.774127 -452.766293 -452.765349 -452.806728  28.177 -1407.060293 -1413.698711 -1420.809643 -1317.503464
125284  gdb_125285                 CC1=Cc2ccnn2C1       5.04337    1.256140    1.018390   3.0709   84.19 -0.2087 -0.0211  0.1876  1148.0770  0.138908 -380.910459 -380.903189 -380.902245 -380.942084  28.097 -1765.276316 -1775.824115 -1785.307031 -1648.877161
125285  gdb_125286                 CC1=Cc2cnnn2C1       5.21492    1.247380    1.019380   5.5737   79.53 -0.2258 -0.0351  0.1907  1127.8089  0.126856 -396.944687 -396.937566 -396.936622 -396.976218  27.151 -1638.150523 -1647.902640 -1656.792560 -1528.069756
125286  gdb_125287              CC1=Cc2c[nH]nc2C1       5.00493    1.209700    0.986060   1.5024   83.88 -0.1987  0.0034  0.2021  1174.0322  0.138753 -380.907464 -380.900083 -380.899139 -380.939012  29.010 -1763.396926 -1773.875072 -1783.357988 -1646.949454
125287  gdb_125288                 CC1=Cc2conc2C1       5.03934    1.206050    0.984970   3.6022   79.72 -0.2204 -0.0185  0.2018  1157.9037  0.125763 -400.758419 -400.751285 -400.750341 -400.789857  27.823 -1682.140786 -1691.885373 -1700.775293 -1572.361851
125288  gdb_125289                 CC1=Cc2ncnn2C1       5.13943    1.278500    1.037030   4.2696   78.38 -0.2280 -0.0343  0.1937  1114.6608  0.127528 -396.971458 -396.964361 -396.963416 -397.003014  26.872 -1654.949566 -1664.716744 -1673.606036 -1544.884487
125289  gdb_125290            CC1=Cc2c(c[nH]n2)C1       4.98605    1.211640    0.986600   2.2719   83.58 -0.2045  0.0001  0.2046  1173.6511  0.138836 -380.907836 -380.900460 -380.899516 -380.939400  28.939 -1763.630360 -1774.111643 -1783.594559 -1647.192927
125290  gdb_125291               CC1=Cc2c(con2)C1       5.01858    1.208820    0.986000   4.2863   79.19 -0.2362 -0.0250  0.2113  1156.9251  0.125889 -400.759054 -400.751930 -400.750985 -400.790511  27.723 -1682.539254 -1692.290117 -1701.179409 -1572.772242
125291  gdb_125292                 Cc1ccnn1C(=O)N       2.67096    1.717840    1.052170   1.3414   73.18 -0.2447 -0.0158  0.2289  1082.0295  0.125677 -434.141035 -434.132647 -434.131703 -434.174314  30.745 -1624.684807 -1633.641243 -1642.531163 -1515.444903
125292  gdb_125293                  Cc1ccnn1C2CC2       2.92550    1.416990    1.039920   2.4132   83.51 -0.2250  0.0239  0.2489  1182.5335  0.160862 -382.083145 -382.074838 -382.073893 -382.116834  31.270 -1873.295715 -1884.969893 -1895.638173 -1744.820777
125293  gdb_125294                   Cc1ccnn1CC#C       2.91418    1.314210    1.036790   2.4348   80.22 -0.2321  0.0190  0.2511  1171.0024  0.135905 -380.858688 -380.849982 -380.849038 -380.892615  31.783 -1732.789547 -1742.436243 -1751.919159 -1617.834919
125294  gdb_125295                   Cc1ccnn1CC#N       2.94028    1.323930    1.038350   3.4083   75.39 -0.2468  0.0003  0.2471  1143.4352  0.125526 -396.963849 -396.955497 -396.954553 -396.997688  29.749 -1650.174850 -1659.154504 -1668.044424 -1541.542374
125295  gdb_125296                   Cc1ccnn1CC=O       3.04118    1.201040    0.940030   2.0846   75.73 -0.2412 -0.0396  0.2015  1230.7253  0.135588 -418.039307 -418.030508 -418.029563 -418.074445  30.770 -1709.453743 -1719.041453 -1728.523741 -1595.003004
125296  gdb_125297                    Cc1ccnn1CCO       3.01121    1.074020    0.848010   1.3457   78.44 -0.2311  0.0230  0.2541  1367.0682  0.160104 -419.228284 -419.219025 -419.218081 -419.263298  33.128 -1827.695891 -1838.772052 -1849.440960 -1699.796379
125297  gdb_125298              CC1=CCc2c1cn[nH]2       3.15903    1.587760    1.070640   2.3699   80.90 -0.2011  0.0046  0.2057  1091.4827  0.139063 -380.903726 -380.896388 -380.895444 -380.935290  28.741 -1761.051298 -1771.556426 -1781.039342 -1644.613865
125298  gdb_125299                 CC1=CCc2c1cno2       3.20161    1.583510    1.073550   3.3580   76.86 -0.2175 -0.0158  0.2017  1075.4544  0.125688 -400.753260 -400.746082 -400.745137 -400.784756  27.824 -1678.903467 -1688.620444 -1697.509736 -1569.160928
125299  gdb_125300              CC1=CCc2c1[nH]nc2       3.09495    1.627530    1.080850   2.6494   81.86 -0.2041 -0.0095  0.1946  1084.1158  0.139036 -380.905024 -380.897668 -380.896724 -380.936613  28.755 -1761.865804 -1772.359637 -1781.842553 -1645.444060
125300  gdb_125301                 CC1=CCc2c1onc2       3.08298    1.663670    1.095140   3.6246   78.31 -0.2204 -0.0308  0.1896  1060.4917  0.125792 -400.756165 -400.748965 -400.748021 -400.787738  27.738 -1680.726381 -1690.429552 -1699.319472 -1571.032160
125301  gdb_125302                 CC1=CCc2n1ncc2       3.01920    1.809980    1.147600   2.3595   81.82 -0.2129 -0.0073  0.2056  1036.8088  0.138675 -380.912061 -380.904814 -380.903870 -380.943609  28.251 -1766.281585 -1776.843817 -1786.326733 -1649.834113
125302  gdb_125303                 CC1=CCc2n1nnc2       3.06960    1.800750    1.151060   4.8875   77.35 -0.2383 -0.0256  0.2127  1017.3041  0.126641 -396.945726 -396.938626 -396.937682 -396.977191  27.256 -1638.802504 -1648.567799 -1657.457719 -1528.680322
125303  gdb_125304              CC1=CCc2c1n[nH]c2       3.06353    1.660510    1.091290   1.8914   81.87 -0.2080  0.0020  0.2101  1077.4578  0.138959 -380.908218 -380.900845 -380.899900 -380.939800  28.889 -1763.870068 -1774.353234 -1783.835522 -1647.443931
125304  gdb_125305                 CC1=CCc2c1noc2       3.08053    1.652850    1.090130   3.4526   77.70 -0.2386 -0.0245  0.2141  1062.9918  0.126003 -400.758858 -400.751725 -400.750781 -400.790328  27.682 -1682.416262 -1692.161477 -1701.051397 -1572.657408
125305  gdb_125306                 CC1=CCc2n1ncn2       3.11408    1.809700    1.160960   3.3767   76.53 -0.2301 -0.0203  0.2098  1011.2739  0.127164 -396.972267 -396.965181 -396.964237 -397.003734  27.100 -1655.457221 -1665.231301 -1674.121221 -1545.336294
125306  gdb_125307              CC1=CCc2c1c[nH]n2       3.17045    1.597320    1.076280   1.9682   81.88 -0.2028  0.0047  0.2075  1087.9219  0.138860 -380.907517 -380.900170 -380.899226 -380.939027  28.954 -1763.430184 -1773.929665 -1783.412581 -1646.958866
125307  gdb_125308                 CC1=CCc2c1con2       3.17589    1.592530    1.074740   3.4796   77.80 -0.2242 -0.0192  0.2050  1073.7205  0.125855 -400.758092 -400.750970 -400.750026 -400.789509  27.790 -1681.935591 -1691.687708 -1700.577628 -1572.143478
125308  gdb_125309                 CC1=CCn2c1ccn2       3.23512    1.653940    1.109530   2.8436   82.14 -0.2126 -0.0186  0.1940  1064.8496  0.138971 -380.910721 -380.903480 -380.902536 -380.942292  28.099 -1765.440723 -1776.006720 -1785.489636 -1649.007683
125309  gdb_125310                 CC1=CCn2c1ncn2       3.23640    1.715370    1.136980   3.5606   76.88 -0.2316 -0.0313  0.2003  1029.9114  0.127597 -396.972116 -396.965020 -396.964076 -397.003679  26.871 -1655.362467 -1665.130272 -1674.020192 -1545.301781
125310  gdb_125311                 CC1=CCn2c1cnn2       3.28639    1.646570    1.112150   5.2079   77.66 -0.2296 -0.0327  0.1969  1045.3473  0.126939 -396.944747 -396.937653 -396.936709 -396.976228  27.137 -1638.188173 -1647.957233 -1656.847153 -1528.076031
125311  gdb_125312                 Cc1cn(nc1C)C=O       3.44872    1.144930    0.868810   4.7354   80.85 -0.2522 -0.0396  0.2125  1305.1523  0.135354 -418.060620 -418.051732 -418.050788 -418.094469  31.634 -1722.827842 -1732.359704 -1741.842620 -1607.568244
125312  gdb_125313                 Cc1cn(nc1N)C=O       3.57816    1.150060    0.875890   5.1222   78.90 -0.2222 -0.0306  0.1916  1269.9847  0.124972 -434.112382 -434.103862 -434.102918 -434.145535  31.250 -1606.704792 -1615.578396 -1624.468316 -1497.385821
125313  gdb_125314                 Cc1cn(nc1O)C=O       3.61613    1.152680    0.878800   3.7540   73.94 -0.2428 -0.0379  0.2049  1247.1341  0.112746 -453.991956 -453.983723 -453.982779 -454.025052  29.803 -1543.407331 -1551.572478 -1559.869402 -1440.790157
125314  gdb_125315                 Cc1cnn(c1)CC#C       3.73492    1.023300    0.829190   2.0219   81.34 -0.2296  0.0218  0.2514  1370.6259  0.135673 -380.856627 -380.847701 -380.846757 -380.891545  31.872 -1731.496251 -1741.004895 -1750.487811 -1617.163484
125315  gdb_125316                 Cc1cn(nn1)CC#C       4.07188    0.996300    0.841550   4.0657   77.46 -0.2474 -0.0003  0.2471  1349.0172  0.123490 -396.896103 -396.887289 -396.886345 -396.931220  30.983 -1607.663625 -1616.353370 -1625.243290 -1499.833106
125316  gdb_125317                 Cc1cnn(c1)CC#N       3.92662    0.979640    0.850800   3.2426   76.63 -0.2464  0.0005  0.2469  1345.6177  0.125232 -396.961315 -396.952708 -396.951764 -396.996761  29.893 -1648.584742 -1657.404381 -1666.294301 -1540.960674
125317  gdb_125318                 Cc1cn(nn1)CC#N       4.18282    0.982140    0.848220   3.0809   72.82 -0.2627 -0.0191  0.2436  1322.6128  0.113040 -412.999438 -412.990995 -412.990051 -413.034214  29.022 -1523.903096 -1531.936467 -1540.233391 -1422.235971
125318  gdb_125319                 Cc1cnn(c1)CC=O       4.61898    0.851830    0.779070   2.4143   76.96 -0.2370 -0.0373  0.1996  1463.5420  0.135288 -418.037421 -418.028393 -418.027449 -418.073401  30.945 -1708.270261 -1717.714271 -1727.197187 -1594.347884
125319  gdb_125320                 Cc1cn(nn1)CC=O       4.75142    0.864420    0.781730   2.6416   73.11 -0.2552 -0.0493  0.2059  1433.6386  0.123102 -434.076071 -434.067192 -434.066248 -434.111921  30.052 -1583.919312 -1592.567641 -1601.457561 -1476.292734
125320  gdb_125321                  Cc1cnn(c1)CCO       5.13937    0.771850    0.717790   1.0383   79.53 -0.2275  0.0245  0.2519  1602.4745  0.159882 -419.226528 -419.217061 -419.216117 -419.262258  33.254 -1826.593985 -1837.539625 -1848.208533 -1699.143770
125321  gdb_125322                  Cc1cn(nn1)CCO       5.25990    0.778860    0.725940   2.8178   75.50 -0.2450  0.0023  0.2473  1569.9152  0.147642 -435.266090 -435.256710 -435.255766 -435.302121  32.385 -1702.815325 -1712.926378 -1723.002290 -1581.931364
125322  gdb_125323               Cc1cnn(c1)C(=O)N       4.34280    1.102760    0.884260   1.9033   74.22 -0.2446 -0.0168  0.2278  1268.9831  0.125359 -434.139581 -434.130918 -434.129973 -434.173516  30.960 -1623.772409 -1632.556280 -1641.445572 -1514.944150
125323  gdb_125324                Cc1cnn(c1)C2CC2       4.15961    1.038040    0.894940   2.2550   84.12 -0.2205  0.0264  0.2470  1347.7501  0.160432 -382.078965 -382.070394 -382.069450 -382.113684  31.497 -1870.672727 -1882.181243 -1892.850151 -1742.844124
125324  gdb_125325               Cc1cn(nn1)C(=O)N       4.56573    1.103200    0.893440   0.5445   69.81 -0.2592 -0.0384  0.2209  1242.8877  0.113112 -450.175196 -450.166680 -450.165736 -450.209141  30.107 -1497.516971 -1505.503905 -1513.800829 -1395.072361
125325  gdb_125326                Cc1cn(nn1)C2CC2       4.48122    1.028780    0.901810   4.4229   80.06 -0.2401  0.0053  0.2454  1324.2753  0.148278 -398.119304 -398.110860 -398.109916 -398.153864  30.595 -1747.381642 -1758.080670 -1768.156582 -1625.830638
125326  gdb_125327               Cc1cn2cnnc2[nH]1       5.43038    1.296770    1.053680   6.6256   73.66 -0.2102  0.0098  0.2200  1081.6467  0.115276 -413.017041 -413.009798 -413.008854 -413.048568  27.535 -1534.949137 -1543.735518 -1552.032442 -1431.243235
125327  gdb_125328                  Cc1cn2cnnc2o1       5.48887    1.330360    1.078010   6.7498   69.65 -0.2382 -0.0101  0.2281  1050.1732  0.103036 -432.883476 -432.876699 -432.875755 -432.914665  25.716 -1463.406836 -1471.597084 -1479.301012 -1366.226400
125328  gdb_125329               Cc1cn2cn[nH]c2n1       5.44523    1.302120    1.057710   1.5133   74.05 -0.2076  0.0032  0.2108  1079.5042  0.115700 -413.023468 -413.016279 -413.015335 -413.055006  27.294 -1538.982138 -1547.802404 -1556.099328 -1435.283138
125329  gdb_125330                  Cc1cn2cnoc2n1       5.45794    1.314750    1.066510   4.3123   70.21 -0.2318 -0.0261  0.2057  1059.1248  0.102819 -432.872630 -432.865796 -432.864852 -432.903927  25.869 -1456.600874 -1464.755353 -1472.459281 -1359.488208
125330  gdb_125331               CC1=Cn2c(ccn2)C1       5.01901    1.255580    1.016930   3.0826   83.69 -0.2103 -0.0103  0.2000  1150.2709  0.138694 -380.908312 -380.901069 -380.900125 -380.939838  28.239 -1763.929054 -1774.493796 -1783.976712 -1647.467776
125331  gdb_125332               CC1=Cn2c(ncn2)C1       5.13515    1.275570    1.034820   3.8252   78.02 -0.2275 -0.0234  0.2041  1117.2710  0.127166 -396.968574 -396.961487 -396.960543 -397.000023  27.107 -1653.139830 -1662.913283 -1671.803203 -1543.007608
125332  gdb_125333             Cc1cn2c([nH]1)ncn2       5.37564    1.323330    1.069000   4.8002   73.81 -0.2179  0.0164  0.2344  1071.8210  0.116124 -413.030239 -413.023141 -413.022197 -413.061646  26.959 -1543.231001 -1552.108371 -1560.405295 -1439.449798
125333  gdb_125334                Cc1cn2c(o1)ncn2       5.44155    1.356280    1.093080   4.0490   69.83 -0.2388 -0.0056  0.2332  1040.8528  0.103733 -432.895955 -432.889244 -432.888299 -432.927113  25.285 -1471.237521 -1479.469184 -1487.172485 -1374.037632
125334  gdb_125335             Cc1cn2c(n1)[nH]cn2       5.36779    1.324060    1.069110   2.6197   74.19 -0.2062  0.0063  0.2125  1072.6898  0.115766 -413.023070 -413.015947 -413.015003 -413.054574  27.161 -1538.732389 -1547.594071 -1555.890995 -1435.012054
125335  gdb_125336                Cc1cn2c(n1)ocn2       5.44286    1.337870    1.081090   1.6800   69.91 -0.2254 -0.0194  0.2060  1049.2917  0.103255 -432.887862 -432.881040 -432.880095 -432.919217  25.642 -1466.159091 -1474.321100 -1482.024401 -1369.082821
125336  gdb_125337               CC1=Cn2c(cnn2)C1       5.18952    1.247840    1.018600   5.6356   78.89 -0.2363 -0.0281  0.2082  1129.2957  0.126630 -396.942349 -396.935249 -396.934305 -396.973804  27.274 -1636.683407 -1646.448702 -1655.338622 -1526.554949
125337  gdb_125338             Cc1cn2c([nH]1)nnn2       5.52843    1.313740    1.068580   7.6512   69.93 -0.2366 -0.0105  0.2262  1054.1725  0.103305 -429.042577 -429.035579 -429.034635 -429.073931  26.321 -1402.369036 -1410.419976 -1418.123904 -1304.931948
125338  gdb_125339                Cc1cn2c(o1)nnn2       5.59021    1.346740    1.092680   6.9373   66.12 -0.2627 -0.0318  0.2309  1023.4969  0.090811 -448.905850 -448.899222 -448.898278 -448.936964  24.701 -1328.842551 -1336.237117 -1343.348049 -1237.992426
125339  gdb_125340             Cc1cn2c(n1)[nH]nn2       5.52974    1.319810    1.072580   1.0077   71.04 -0.2258 -0.0312  0.1945  1052.1446  0.103387 -429.038807 -429.031846 -429.030901 -429.070208  26.219 -1400.003327 -1408.077485 -1415.780786 -1302.595732
125340  gdb_125341                Cc1cn2c(n1)onn2       5.51043    1.334720    1.081660   2.9989   67.70 -0.2460 -0.0656  0.1804  1031.7152  0.090061 -448.890389 -448.883609 -448.882665 -448.921671  25.316 -1319.140635 -1326.439819 -1333.550751 -1228.395931
125341  gdb_125342                 Cc1cnc(nn1)C=O       5.35039    1.059640    0.889350   5.3796   73.81 -0.2463 -0.0906  0.1558  1235.4701  0.100128 -432.885218 -432.877207 -432.876263 -432.918894  27.760 -1464.499957 -1471.915858 -1479.619786 -1368.880136
125342  gdb_125343                  Cc1cnc(nn1)CO       4.82241    1.052440    0.873250   4.1891   75.08 -0.2444 -0.0783  0.1662  1289.9515  0.123976 -434.081362 -434.072860 -434.071915 -434.115385  30.135 -1587.239462 -1596.124362 -1605.013655 -1478.466425
125343  gdb_125344                 Cc1cnc(nn1)C#C       5.98448    1.054110    0.901260   2.5690   82.69 -0.2380 -0.0729  0.1651  1232.9204  0.099957 -395.709296 -395.701263 -395.700319 -395.742520  28.932 -1490.783171 -1498.185895 -1505.889823 -1395.135740
125344  gdb_125345                 Cc1cnc(nn1)C#N       5.97233    1.057420    0.903400   6.1985   75.20 -0.2622 -0.0959  0.1663  1204.3021  0.089542 -411.809926 -411.802250 -411.801306 -411.842929  26.934 -1405.325231 -1412.062795 -1419.173727 -1315.916493
125345  gdb_125346               Cc1cnc2n1nc[nH]2       3.31663    1.794720    1.173030   2.6960   73.19 -0.2023  0.0057  0.2080   986.1949  0.116104 -413.022611 -413.015536 -413.014592 -413.054042  26.888 -1538.444363 -1547.336165 -1555.633089 -1434.678219
125346  gdb_125347               Cc1cnc2n1cn[nH]2       3.38438    1.731270    1.153600   2.0442   73.12 -0.2029  0.0016  0.2045   997.1173  0.116045 -413.021947 -413.014836 -413.013891 -413.053365  26.965 -1538.027697 -1546.896909 -1555.193205 -1434.253396
125347  gdb_125348               Cc1cnc2n1nn[nH]2       3.36559    1.790160    1.177140   0.2957   70.00 -0.2207 -0.0322  0.1885   967.7441  0.103723 -429.037752 -429.030834 -429.029890 -429.069081  25.951 -1399.341305 -1407.442446 -1415.146374 -1301.888530
125348  gdb_125349                  Cc1cnc2n1nco2       3.39550    1.789650    1.180560   2.3622   68.81 -0.2232 -0.0200  0.2031   967.8686  0.103588 -432.887425 -432.880647 -432.879703 -432.918726  25.385 -1465.884869 -1474.074489 -1481.778417 -1368.774714
125349  gdb_125350                  Cc1cnc2n1cno2       3.43350    1.727100    1.157400   4.8556   69.05 -0.2282 -0.0278  0.2004   981.7435  0.103158 -432.871000 -432.864235 -432.863291 -432.902209  25.559 -1455.578034 -1463.775812 -1471.479740 -1358.410148
125350  gdb_125351                  Cc1cnc2n1nno2       3.40155    1.788410    1.180770   3.3254   66.36 -0.2422 -0.0668  0.1754   952.8362  0.090437 -448.889095 -448.882358 -448.881413 -448.920343  25.016 -1318.328638 -1325.654806 -1332.765110 -1227.562599
125351  gdb_125352                 Cc1cnnn1C(=O)N       2.69110    1.715260    1.054320   1.2399   68.75 -0.2603 -0.0375  0.2228  1063.8132  0.113559 -450.174640 -450.166408 -450.165464 -450.207749  29.844 -1497.168076 -1505.333223 -1513.630147 -1394.198869
125352  gdb_125353                  Cc1cnnn1C2CC2       2.87047    1.501100    1.054950   4.7720   78.03 -0.2440  0.0055  0.2495  1139.7353  0.148741 -398.120280 -398.112054 -398.111110 -398.153823  30.323 -1747.994090 -1758.829916 -1768.905828 -1625.804910
125353  gdb_125354                   Cc1cnnn1CC#C       2.99722    1.309500    1.030780   4.7115   76.13 -0.2491 -0.0006  0.2485  1152.7522  0.123867 -396.895697 -396.887126 -396.886181 -396.929506  30.811 -1607.408857 -1616.251086 -1625.140378 -1498.757556
125354  gdb_125355                   Cc1cnnn1CC#N       3.04073    1.318930    1.031060   3.9523   71.43 -0.2640 -0.0188  0.2451  1124.9343  0.113426 -412.999332 -412.991117 -412.990173 -413.032975  28.821 -1523.836581 -1532.013023 -1540.309947 -1421.458487
125355  gdb_125356                   Cc1cnnn1CC=O       3.12607    1.195300    0.937820   3.0910   71.64 -0.2577 -0.0514  0.2062  1211.1795  0.123527 -434.075484 -434.066837 -434.065893 -434.110223  29.829 -1583.550964 -1592.344876 -1601.234796 -1475.227223
125356  gdb_125357                    Cc1cnnn1CCO       3.04933    1.073130    0.850940   3.4896   74.30 -0.2475  0.0018  0.2493  1344.8318  0.148062 -435.265364 -435.256226 -435.255282 -435.300216  32.195 -1702.359753 -1712.622663 -1722.698575 -1580.735959
125357  gdb_125358            Cc1c[nH]c2c1cn[nH]2       3.34096    1.595510    1.087090   3.6480   76.92 -0.1941  0.0285  0.2227  1060.3638  0.127235 -396.960279 -396.952440 -396.951496 -396.992409  29.415 -1647.934643 -1657.236209 -1666.126129 -1538.229754
125358  gdb_125359               Cc1c[nH]c2c1cno2       3.39287    1.593300    1.091500   3.6870   73.09 -0.2121  0.0024  0.2145  1043.4967  0.114710 -416.815145 -416.807912 -416.806968 -416.846674  27.750 -1569.132690 -1577.925974 -1586.222898 -1465.788233
125359  gdb_125360            Cc1c[nH]c2c1nn[nH]2       3.31580    1.658440    1.113100   5.6909   73.56 -0.2087  0.0035  0.2122  1026.1007  0.115075 -412.993742 -412.986172 -412.985228 -413.025626  28.397 -1520.328805 -1528.909991 -1537.206915 -1416.846924
125360  gdb_125361               CC1=CNC2=C1N=NO2       2.01333    1.984510    1.005640   4.2638   78.05 -0.1968 -0.0660  0.1308  1096.0808  0.100814 -432.897206 -432.888979 -432.888035 -432.930144  29.652 -1472.022535 -1479.302894 -1487.006822 -1375.939612
125361  gdb_125362            Cc1c[nH]c2c1[nH]nc2       3.26979    1.632730    1.096370   2.6945   77.90 -0.1965  0.0159  0.2125  1053.4803  0.127827 -396.963816 -396.956247 -396.955303 -396.995593  28.971 -1650.154142 -1659.625136 -1668.515056 -1540.227743
125362  gdb_125363            Cc1c[nH]c2c1[nH]nn2       3.37987    1.635320    1.109670   4.1197   74.18 -0.2128 -0.0068  0.2059  1028.1114  0.115802 -413.000549 -412.993273 -412.992329 -413.032095  27.792 -1524.600259 -1533.365932 -1541.662856 -1420.906279
125363  gdb_125364               Cc1c[nH]c2c1onc2       3.25227    1.668170    1.110190   4.7073   74.48 -0.2149 -0.0101  0.2048  1030.3178  0.114900 -416.815007 -416.807736 -416.806792 -416.846693  27.603 -1569.046094 -1577.815532 -1586.112456 -1465.800156
125364  gdb_125365               Cc1c[nH]c2c1onn2       3.35323    1.666030    1.120750   5.0740   71.45 -0.2304 -0.0389  0.1915  1006.8600  0.102148 -432.856975 -432.849697 -432.848753 -432.888645  27.320 -1446.777220 -1454.653086 -1462.357014 -1349.898616
125365  gdb_125366               Cc1c[nH]c2n1ncn2       3.28815    1.816480    1.178630   4.2482   72.51 -0.2158  0.0188  0.2346   981.3610  0.116206 -413.031089 -413.023964 -413.023020 -413.062543  26.970 -1543.764384 -1552.624811 -1560.921735 -1440.012673
125366  gdb_125367               Cc1c[nH]c2n1cnn2       3.33871    1.744350    1.153980   6.3460   72.59 -0.2081  0.0103  0.2184   995.6512  0.115375 -413.016757 -413.009521 -413.008577 -413.048272  27.460 -1534.770925 -1543.561698 -1551.858622 -1431.057492
125367  gdb_125368               Cc1c[nH]c2n1nnn2       3.32896    1.805090    1.179000   7.0451   68.90 -0.2336 -0.0098  0.2238   965.2718  0.103408 -429.042918 -429.035904 -429.034960 -429.074296  26.296 -1402.583016 -1410.623917 -1418.327845 -1305.160989
125368  gdb_125369               CC1=CNN=C(C)C1=N       2.41766    1.737440    1.023640   3.2347   85.41 -0.1984 -0.0207  0.1777  1153.1219  0.149161 -398.155565 -398.147065 -398.146121 -398.188318  32.568 -1770.135746 -1780.799633 -1790.875545 -1647.450833
125369  gdb_125370              Cc1c[nH]nc(c1=O)C       2.42440    1.756990    1.031530   4.5583   79.98 -0.2212 -0.0301  0.1911  1131.5025  0.136597 -418.056302 -418.047718 -418.046774 -418.089467  31.717 -1720.118258 -1729.840883 -1739.323799 -1604.429444
125370  gdb_125371               CC1=CNN=C(N)C1=N       2.43387    1.776100    1.035650   3.3314   82.83 -0.1876 -0.0149  0.1727  1116.8761  0.138625 -414.209534 -414.201258 -414.200314 -414.241955  32.204 -1655.397607 -1665.312877 -1674.795793 -1538.881736
125371  gdb_125372              Cc1c[nH]nc(c1=O)N       2.43416    1.815160    1.046960   3.7742   77.54 -0.1991 -0.0232  0.1759  1091.0256  0.126172 -434.115984 -434.107719 -434.106775 -434.148530  31.462 -1608.965079 -1617.998699 -1626.888619 -1499.265211
125372  gdb_125373               CC1=CNN=C(O)C1=N       2.45182    1.783710    1.039070   4.3031   78.22 -0.1941 -0.0190  0.1751  1095.0722  0.126223 -434.090582 -434.082496 -434.081552 -434.122933  31.014 -1593.025095 -1602.171039 -1611.060959 -1483.202863
125373  gdb_125374              Cc1c[nH]nc1C(=O)N       2.62715    1.581810    0.993310   4.0418   72.63 -0.2415 -0.0121  0.2294  1132.7340  0.125683 -434.135619 -434.126792 -434.125847 -434.169669  31.617 -1621.286218 -1629.967178 -1638.856470 -1512.530123
125374  gdb_125375               Cc1c[nH]nc1C2CC2       2.87011    1.321390    0.980240   1.9225   82.96 -0.2185  0.0275  0.2460  1237.8160  0.161011 -382.088441 -382.079849 -382.078905 -382.122588  31.974 -1876.619003 -1888.114340 -1898.783248 -1748.431464
125375  gdb_125376                CC1=CNN=C1C1CN1       2.90262    1.341570    0.987190   3.5779   79.17 -0.2182  0.0173  0.2355  1205.1068  0.150105 -398.129618 -398.121230 -398.120285 -398.163383  30.833 -1753.853770 -1764.587938 -1774.663223 -1631.803897
125376  gdb_125377                CC1=CNN=C1C1CO1       3.08599    1.390960    1.030530   2.8074   74.99 -0.2339  0.0187  0.2526  1138.7039  0.137221 -418.008847 -418.000672 -417.999728 -418.041994  30.148 -1690.339819 -1700.319094 -1709.802010 -1574.639709
125377  gdb_125378                Cc1c[nH]nc1CC#C       2.90663    1.256120    0.978320   2.3232   79.56 -0.2329  0.0239  0.2568  1212.2808  0.135900 -380.865701 -380.856800 -380.855856 -380.899785  32.586 -1737.190268 -1746.714600 -1756.197516 -1622.334158
125378  gdb_125379                Cc1c[nH]nc1CC#N       2.94745    1.266230    0.979750   4.8344   74.58 -0.2466  0.0087  0.2553  1182.5819  0.125761 -396.974697 -396.966211 -396.965267 -397.008603  30.360 -1656.982068 -1665.877635 -1674.767555 -1548.391635
125379  gdb_125380                Cc1c[nH]nc1CC=O       2.90742    1.230900    0.947370   3.5707   75.53 -0.2355 -0.0224  0.2131  1221.9579  0.135968 -418.046240 -418.037334 -418.036390 -418.081168  31.281 -1713.804263 -1723.324829 -1732.807745 -1599.221747
125380  gdb_125381                 Cc1c[nH]nc1CCO       2.95745    1.015270    0.807160   2.6063   77.96 -0.2311  0.0257  0.2568  1420.0979  0.160053 -419.231867 -419.222406 -419.221462 -419.267116  33.816 -1829.944256 -1840.893660 -1851.562568 -1702.192209
125381  gdb_125382               Cc1c[nH]nc1N2CC2       2.83136    1.484770    1.034610   1.9476   79.32 -0.2061  0.0325  0.2385  1156.1353  0.149156 -398.123574 -398.115124 -398.114179 -398.157240  31.135 -1750.061105 -1760.756369 -1770.831653 -1627.949109
125382  gdb_125383                Cc1c[nH]nc1NC=N       3.01881    1.271100    0.899480   3.4388   80.04 -0.1985  0.0223  0.2208  1258.2374  0.137570 -414.209177 -414.200281 -414.199337 -414.243817  32.008 -1655.173587 -1664.699801 -1674.182717 -1540.050158
125383  gdb_125384                Cc1c[nH]nc1NC=O       3.01735    1.382780    1.006740   3.2486   73.45 -0.2254  0.0057  0.2310  1138.3967  0.126086 -434.118497 -434.110154 -434.109210 -434.151862  30.305 -1610.542009 -1619.526683 -1628.416603 -1501.356071
125384  gdb_125385                 CC1=CNN=C1OC=N       3.21693    1.170920    0.866610   4.2885   75.03 -0.2283  0.0068  0.2351  1284.4795  0.124988 -434.087857 -434.079102 -434.078158 -434.122461  30.627 -1591.315133 -1600.041273 -1608.931193 -1482.906678
125385  gdb_125386                Cc1c[nH]nc1OC=O       3.19894    1.166810    0.870920   5.5532   69.60 -0.2450 -0.0036  0.2414  1256.5821  0.112693 -453.989718 -453.981196 -453.980252 -454.024000  29.576 -1542.002966 -1549.986763 -1558.283687 -1440.130017
125386  gdb_125387               Cc1coc2c1cn[nH]2       3.41379    1.602130    1.097810   1.7578   72.32 -0.2127  0.0140  0.2267  1039.6288  0.115511 -416.828860 -416.821767 -416.820823 -416.860248  27.290 -1577.738976 -1586.620111 -1594.917035 -1474.306040
125387  gdb_125388                  Cc1coc2c1cno2       3.46744    1.602360    1.103410   3.8773   68.51 -0.2305 -0.0113  0.2192  1022.5256  0.102470 -436.680326 -436.673505 -436.672561 -436.711570  26.050 -1496.803493 -1504.966757 -1512.670685 -1400.017760
125388  gdb_125389               CC1=COC2=C1N=NO2       2.04052    1.984750    1.012450   4.5323   73.42 -0.2170 -0.0804  0.1366  1076.2617  0.088493 -452.769347 -452.761497 -452.760553 -452.802005  28.103 -1404.060800 -1410.689178 -1417.800110 -1314.539739
125389  gdb_125390               Cc1coc2c1[nH]nc2       3.33245    1.636620    1.105110   2.9214   73.40 -0.2147 -0.0018  0.2129  1034.0333  0.115774 -416.829951 -416.822907 -416.821963 -416.861323  27.076 -1578.423588 -1587.335471 -1595.632395 -1474.980612
125390  gdb_125391                  Cc1coc2c1onc2       3.31459    1.669410    1.117930   3.0630   70.13 -0.2321 -0.0280  0.2040  1011.8262  0.102620 -436.678887 -436.672063 -436.671119 -436.710218  25.890 -1495.900507 -1504.061889 -1511.765817 -1399.169367
125391  gdb_125392                  Cc1coc2c1onn2       3.41530    1.668940    1.128940   4.4573   67.34 -0.2474 -0.0571  0.1903   988.5182  0.089633 -452.719885 -452.712939 -452.711994 -452.751296  25.860 -1373.022950 -1380.218596 -1387.328900 -1282.719385
125392  gdb_125393                  Cc1coc2n1ncn2       3.34202    1.824730    1.189010   3.8443   68.11 -0.2414 -0.0047  0.2367   962.3866  0.103905 -432.894711 -432.888004 -432.887060 -432.925892  25.258 -1470.456900 -1478.691073 -1486.395001 -1373.271444
125393  gdb_125394                  Cc1coc2n1cnn2       3.39438    1.753800    1.164750   6.8008   68.05 -0.2378 -0.0106  0.2272   976.2877  0.103246 -432.881033 -432.874303 -432.873359 -432.912161  25.619 -1461.873832 -1470.093572 -1477.797500 -1364.655117
125394  gdb_125395                  Cc1coc2n1nnn2       3.38351    1.813020    1.189200   6.5281   64.61 -0.2629 -0.0321  0.2308   946.6408  0.091013 -448.904002 -448.897386 -448.896442 -448.935128  24.636 -1327.682915 -1335.085011 -1342.195943 -1236.840319
125395  gdb_125396               CC1=CON=C(C)C1=N       2.42035    1.738470    1.024540   0.1069   80.25 -0.2308 -0.0474  0.1834  1138.5386  0.135841 -418.001143 -417.992808 -417.991864 -418.033874  31.560 -1685.505489 -1695.384363 -1704.867279 -1569.544336
125396  gdb_125397                 Cc1conc(c1=O)C       2.42924    1.754370    1.031560   1.8566   75.15 -0.2466 -0.0598  0.1868  1117.9403  0.123075 -437.899023 -437.890553 -437.889609 -437.932154  30.918 -1633.695209 -1642.600816 -1651.490736 -1524.722623
125397  gdb_125398               CC1=CON=C(N)C1=N       2.43471    1.778560    1.037180   1.1294   77.33 -0.2221 -0.0421  0.1801  1102.1413  0.125417 -434.054930 -434.046856 -434.045912 -434.087323  31.033 -1570.653144 -1579.806618 -1588.696538 -1460.857267
125398  gdb_125399                 Cc1conc(c1=O)N       2.43637    1.815070    1.047280   0.8674   72.38 -0.2317 -0.0527  0.1789  1077.3315  0.112558 -453.958249 -453.950024 -453.949080 -453.990878  30.706 -1522.255885 -1530.426053 -1538.722977 -1419.345664
125399  gdb_125400                 Cc1conc(c1=O)O       2.46925    1.788980    1.044030   2.6239   68.11 -0.2510 -0.0609  0.1900  1063.7233  0.100462 -473.827347 -473.819544 -473.818599 -473.859762  28.923 -1452.384641 -1459.931064 -1467.634364 -1356.077697
125400  gdb_125401                 Cc1conc1C(=N)N       2.59762    1.579420    0.989520   0.7434   73.46 -0.2423 -0.0304  0.2119  1140.3583  0.125124 -434.078732 -434.070311 -434.069367 -434.111969  31.263 -1585.589114 -1594.524842 -1603.414762 -1476.322854
125401  gdb_125402                 Cc1conc1C(=O)N       2.63652    1.573130    0.991220   0.9225   68.23 -0.2613 -0.0411  0.2202  1120.0125  0.112691 -453.983153 -453.974638 -453.973694 -454.016828  30.467 -1537.883369 -1545.871559 -1554.168483 -1435.629523
125402  gdb_125403                  Cc1conc1C2CC2       2.88280    1.317520    0.979410   3.0353   78.83 -0.2480 -0.0038  0.2443  1223.7954  0.148089 -401.939917 -401.931571 -401.930627 -401.974108  30.747 -1795.689795 -1806.450946 -1816.526858 -1674.267431
125403  gdb_125404                CC1=CON=C1C1CN1       2.90532    1.342680    0.987690   3.3802   75.07 -0.2422 -0.0134  0.2289  1189.5414  0.137080 -417.979817 -417.971686 -417.970742 -418.013289  29.663 -1672.123232 -1682.130118 -1691.613034 -1556.627063
125404  gdb_125405                CC1=CON=C1C1CO1       3.09572    1.392230    1.032090   2.7320   70.80 -0.2573 -0.0138  0.2435  1121.4583  0.124259 -437.858728 -437.850795 -437.849851 -437.891710  28.968 -1608.409733 -1617.652314 -1626.542234 -1499.343649
125405  gdb_125406                   Cc1conc1CC#C       2.92529    1.257180    0.978240   2.9774   75.46 -0.2546 -0.0083  0.2463  1195.0471  0.122932 -400.716488 -400.707834 -400.706890 -400.750352  31.381 -1655.828706 -1664.619480 -1673.509400 -1547.572108
125406  gdb_125407                   Cc1conc1CC#N       2.98121    1.266270    0.977090   3.4277   70.56 -0.2682 -0.0241  0.2441  1166.2637  0.112711 -416.823475 -416.815222 -416.814278 -416.857129  29.240 -1574.359840 -1582.513065 -1590.809989 -1472.348840
125407  gdb_125408                   Cc1conc1CC=O       2.91867    1.229350    0.946410   1.8840   71.31 -0.2596 -0.0419  0.2177  1206.4785  0.122930 -437.896136 -437.887449 -437.886505 -437.930930  30.161 -1631.883590 -1640.653028 -1649.542948 -1523.954552
125408  gdb_125409                    Cc1conc1CCO       2.98421    1.014260    0.807720   1.9522   73.99 -0.2534 -0.0064  0.2470  1401.4555  0.146948 -439.083244 -439.073973 -439.073029 -439.118569  32.697 -1748.952924 -1759.133003 -1769.208915 -1627.986132
125409  gdb_125410                  Cc1conc1N2CC2       2.84084    1.486040    1.032840   2.9373   75.32 -0.2352  0.0026  0.2379  1140.9135  0.136373 -417.975402 -417.967272 -417.966328 -418.008645  29.814 -1669.352780 -1679.360294 -1688.843210 -1553.712912
125410  gdb_125411                   Cc1conc1NC=N       3.02324    1.278680    0.903680   5.5062   75.57 -0.2274 -0.0044  0.2230  1238.4355  0.124619 -434.060429 -434.051850 -434.050906 -434.094341  30.744 -1574.103816 -1582.940398 -1591.830318 -1465.261125
125411  gdb_125412                   Cc1conc1NC=O       3.04501    1.279170    0.905860   6.4499   70.56 -0.2507 -0.0193  0.2314  1213.0937  0.112356 -453.962177 -453.953811 -453.952867 -453.996166  29.491 -1524.720741 -1532.802429 -1541.099353 -1422.663932
125412  gdb_125413                 CC1=CON=C1OC=N       3.23339    1.168820    0.864330   2.0331   71.04 -0.2613 -0.0204  0.2408  1270.4540  0.112028 -453.937402 -453.928922 -453.927978 -453.971883  29.332 -1509.174205 -1517.184358 -1525.481282 -1407.426131
125413  gdb_125414                   Cc1conc1OC=O       3.22421    1.161840    0.866400   4.1170   65.83 -0.2726 -0.0307  0.2419  1245.0220  0.099700 -473.837745 -473.829513 -473.828569 -473.871597  28.364 -1458.909479 -1466.186701 -1473.890629 -1363.504266
125414  gdb_125415             CC1=NC(=N)C(C)=NN1       3.20299    1.405470    0.988750   4.3479   81.25 -0.2214 -0.0305  0.1909  1181.8839  0.136850 -414.220516 -414.211820 -414.210876 -414.254213  31.828 -1662.288911 -1671.940627 -1681.423543 -1546.573742
125415  gdb_125416             CC1=NC(=N)C(C)=NO1       3.21721    1.419430    0.996990   1.6844   76.96 -0.2567 -0.0522  0.2045  1160.8834  0.123505 -434.071664 -434.063158 -434.062214 -434.105098  30.888 -1581.153880 -1590.036270 -1598.926190 -1472.011240
125416  gdb_125417             CC1=NC(=N)C(N)=NN1       3.27789    1.434260    1.004550   3.3446   78.78 -0.2021 -0.0143  0.1878  1138.3697  0.126373 -430.281888 -430.273407 -430.272463 -430.315333  31.610 -1552.196222 -1561.093672 -1569.983592 -1442.700294
125417  gdb_125418             CC1=NC(=N)C(N)=NO1       3.29733    1.446500    1.012260   0.6133   74.09 -0.2339 -0.0415  0.1924  1118.4660  0.112881 -450.131705 -450.123349 -450.122405 -450.164897  30.740 -1470.225977 -1478.313313 -1486.610237 -1367.308853
125418  gdb_125419               CC1=NC(=N)NN=C1N       3.05236    1.467720    0.998680   4.8240   78.80 -0.2002 -0.0596  0.1406  1139.1936  0.125752 -430.258618 -430.250303 -430.249359 -430.291533  31.619 -1537.594088 -1546.595704 -1555.485624 -1427.765580
125419  gdb_125420               CC1=NC(=N)ON=C1N       3.04591    1.489930    1.009260   5.4813   74.38 -0.2309 -0.0791  0.1518  1116.2176  0.112393 -450.109259 -450.101041 -450.100097 -450.142594  30.685 -1456.140910 -1464.314842 -1472.611766 -1353.313520
125420  gdb_125421            Cc1[nH]nc(n1)C(=N)N       4.16547    1.116920    0.887330   4.3506   74.52 -0.2247 -0.0110  0.2137  1269.5390  0.126309 -430.291316 -430.282678 -430.281734 -430.326437  31.098 -1558.112377 -1566.911308 -1575.801228 -1449.668154
125421  gdb_125422             Cc1[nH]nc(n1)C2CC2       5.48702    0.960250    0.878260   2.5765   79.57 -0.2312  0.0163  0.2475  1358.4034  0.149357 -398.158129 -398.149584 -398.148640 -398.193329  30.738 -1771.744679 -1782.380329 -1792.456241 -1650.595281
125422  gdb_125423              CC1=NC(=NN1)C1CN1       5.60876    0.971070    0.884350   4.3631   75.79 -0.2276  0.0061  0.2337  1322.3565  0.138409 -414.198174 -414.189851 -414.188906 -414.232819  29.625 -1648.269105 -1658.154882 -1667.637170 -1533.148814
125423  gdb_125424              CC1=NC(=NN1)C1CO1       5.71680    0.960420    0.874130   3.9168   72.05 -0.2463  0.0012  0.2475  1316.5769  0.125299 -434.075703 -434.067401 -434.066457 -434.110987  28.941 -1583.688389 -1592.698791 -1601.588711 -1475.706640
125424  gdb_125425             Cc1[nH]nc(n1)N2CC2       4.92418    1.068850    0.919410   2.8398   76.26 -0.2136  0.0211  0.2347  1273.1689  0.137636 -414.192806 -414.184443 -414.183499 -414.227457  29.805 -1644.900637 -1654.761313 -1664.244229 -1529.784111
125425  gdb_125426               Cc1nc(no1)C(=N)N       4.28911    1.114990    0.891280   4.6783   70.34 -0.2409 -0.0400  0.2010  1250.9796  0.112961 -450.143536 -450.135063 -450.134119 -450.177466  30.346 -1477.650036 -1485.663953 -1493.960877 -1375.196014
125426  gdb_125427               Cc1nc(no1)C(=O)N       4.53451    1.084520    0.879990   3.0294   65.05 -0.2631 -0.0502  0.2129  1245.7211  0.100571 -470.047832 -470.039270 -470.038326 -470.082145  29.582 -1429.865853 -1436.935369 -1444.639297 -1334.389731
125427  gdb_125428                Cc1nc(no1)C2CC2       5.64567    0.961620    0.883240   1.2875   75.75 -0.2586 -0.0162  0.2424  1338.3997  0.136283 -418.013504 -418.005166 -418.004222 -418.048200  29.728 -1693.262128 -1703.139120 -1712.622036 -1578.534030
125428  gdb_125429              CC1=NC(=NO1)C1CN1       5.73665    0.974610    0.890130   2.6154   72.08 -0.2481 -0.0259  0.2222  1301.4575  0.125287 -434.052263 -434.044179 -434.043234 -434.086054  28.640 -1568.979578 -1578.126777 -1587.016069 -1460.060958
125429  gdb_125430              CC1=NC(=NO1)C1CO1       5.91570    0.960670    0.879470   2.9322   68.28 -0.2714 -0.0295  0.2419  1296.3023  0.112089 -453.928812 -453.920709 -453.919765 -453.963304  28.004 -1503.783903 -1512.030626 -1520.327550 -1402.042731
125430  gdb_125431                Cc1nc(no1)N2CC2       5.12318    1.063700    0.922070   1.8691   72.67 -0.2396 -0.0106  0.2290  1256.6664  0.124720 -434.048633 -434.040566 -434.039622 -434.082224  28.721 -1566.701720 -1575.859587 -1584.749507 -1457.657599
125431  gdb_125432               Cc1c(=O)nc(on1)C       3.24972    1.422110    1.001430   2.5830   71.31 -0.2551 -0.0682  0.1869  1140.7193  0.110846 -453.964386 -453.955897 -453.954952 -453.998075  30.130 -1526.106908 -1534.111413 -1542.407709 -1423.861847
125432  gdb_125433               Cc1nc(=O)c(no1)N       3.33056    1.450910    1.017350   2.0556   68.55 -0.2488 -0.0582  0.1907  1097.7331  0.100228 -470.024901 -470.016537 -470.015593 -470.058502  29.981 -1415.476444 -1422.670207 -1430.374135 -1319.553536
125433  gdb_125434            Cc1c(n[nH]c(=O)n1)N       3.08596    1.466770    1.001710   5.7391   72.62 -0.2226 -0.0692  0.1533  1115.2857  0.114030 -450.168597 -450.160587 -450.159643 -450.201096  30.232 -1493.376039 -1501.680493 -1509.977417 -1390.024051
125434  gdb_125435               Cc1c(noc(=O)n1)N       3.07378    1.487590    1.010040   7.1083   68.12 -0.2526 -0.0914  0.1612  1095.3108  0.100250 -470.011873 -470.003835 -470.002891 -470.044821  29.688 -1407.301257 -1414.699588 -1422.403516 -1310.968585
125435  gdb_125436              Cc1[nH]nc(n1)CC#C       3.91907    0.984080    0.862640   3.3049   76.34 -0.2525  0.0093  0.2619  1347.7095  0.124170 -396.933323 -396.924401 -396.923457 -396.969099  31.377 -1631.019510 -1639.641484 -1648.531404 -1523.602520
125436  gdb_125437                 Cc1nc(no1)CC#C       4.01137    0.992840    0.864880   1.7599   72.61 -0.2692 -0.0218  0.2474  1324.7679  0.111138 -416.787965 -416.779331 -416.778387 -416.822436  30.344 -1552.076996 -1559.991139 -1568.288063 -1450.578670
125437  gdb_125438                 Cc1nc(no1)CC#N       4.08176    0.991080    0.862660   4.0762   67.76 -0.2996 -0.0375  0.2621  1298.4693  0.100861 -432.894383 -432.886130 -432.885186 -432.928702  28.232 -1470.251077 -1477.515121 -1485.219049 -1375.034744
125438  gdb_125439              Cc1[nH]nc(n1)CC=O       4.49131    0.874640    0.784690   5.2537   72.11 -0.2414 -0.0190  0.2223  1430.5766  0.124046 -434.114334 -434.105404 -434.104460 -434.150801  30.210 -1607.929689 -1616.546015 -1625.435935 -1500.690284
125439  gdb_125440                 Cc1nc(no1)CC=O       4.65294    0.873070    0.783270   3.7618   68.44 -0.2585 -0.0360  0.2224  1414.1785  0.110922 -453.968145 -453.959475 -453.958531 -454.003287  29.273 -1528.465714 -1536.356640 -1544.653564 -1427.132424
125440  gdb_125441               Cc1[nH]nc(n1)CCO       4.57538    0.801970    0.719210   3.7873   74.77 -0.2449  0.0120  0.2569  1569.3213  0.148392 -435.301537 -435.292092 -435.291148 -435.338219  32.610 -1725.058637 -1735.128901 -1745.204813 -1604.583184
125441  gdb_125442                  Cc1nc(no1)CCO       4.73717    0.801770    0.720850   2.9064   71.11 -0.2675 -0.0190  0.2485  1548.9501  0.135354 -455.156729 -455.147572 -455.146628 -455.192022  31.626 -1646.461252 -1655.823686 -1665.306602 -1531.851753
125442  gdb_125443                 Cc1nc(nn1C=O)N       2.54990    1.484820    0.944570   3.5228   72.87 -0.2289 -0.0472  0.1817  1174.0269  0.113536 -450.179439 -450.171124 -450.170180 -450.212409  30.203 -1500.179491 -1508.292555 -1516.589479 -1397.123061
125443  gdb_125444               CC1=NC(N)=NNC1=N       3.06792    1.467260    0.999550   1.9782   78.67 -0.1956 -0.0549  0.1407  1138.3102  0.126011 -430.268422 -430.260148 -430.259204 -430.301038  31.661 -1543.746186 -1552.773531 -1561.663451 -1433.730053
125444  gdb_125445            Cc1c(=O)[nH]nc(n1)N       3.08169    1.471460    1.002860   2.8619   73.05 -0.2143 -0.0653  0.1490  1117.0309  0.114073 -450.174066 -450.165990 -450.165046 -450.206581  30.406 -1496.807885 -1505.070924 -1513.367848 -1393.465938
125445  gdb_125446               CC1=NC(N)=NOC1=N       3.02825    1.498240    1.009820   2.5437   74.03 -0.2260 -0.0753  0.1507  1116.1841  0.112560 -450.118284 -450.110041 -450.109097 -450.151155  30.817 -1461.804178 -1469.962423 -1478.259347 -1358.685624
125446  gdb_125447               Cc1c(=O)onc(n1)N       3.06525    1.496590    1.013020   4.4188   68.49 -0.2426 -0.0888  0.1538  1096.2058  0.100301 -470.016831 -470.008731 -470.007787 -470.049545  29.906 -1410.412446 -1417.771872 -1425.475800 -1313.932937
125447  gdb_125448              Cc1[nH]nc(n1)N=CN       6.86456    0.828830    0.748880   2.5519   79.46 -0.2061  0.0047  0.2109  1482.9304  0.125772 -430.291404 -430.282505 -430.281561 -430.326385  31.304 -1558.167598 -1566.802749 -1575.692669 -1449.635524
125448  gdb_125449                 Cc1nc(no1)N=CN       7.06866    0.830920    0.755590   2.5854   74.91 -0.2303 -0.0164  0.2139  1458.4684  0.112701 -450.148323 -450.139597 -450.138653 -450.182433  30.377 -1480.653921 -1488.509079 -1496.806003 -1378.312851
125449  gdb_125450              Cc1[nH]nc(n1)NC=N       5.79747    0.945960    0.817390   2.5052   76.27 -0.2109  0.0147  0.2256  1366.8287  0.126313 -430.282866 -430.274174 -430.273230 -430.317800  30.474 -1552.809926 -1561.574972 -1570.464892 -1444.248359
125450  gdb_125451                 Cc1nc(no1)NC=N       5.89429    0.956650    0.827300   3.5512   72.20 -0.2361 -0.0156  0.2205  1338.7181  0.113178 -450.138217 -450.129788 -450.128844 -450.172254  29.467 -1474.312315 -1482.353843 -1490.650767 -1371.925437
125451  gdb_125452              Cc1[nH]nc(n1)NC=O       5.86158    0.947270    0.819630   4.4872   71.18 -0.2320  0.0003  0.2323  1338.2622  0.114043 -450.185327 -450.176857 -450.175912 -450.220316  29.218 -1503.874264 -1511.890064 -1520.186361 -1402.084774
125452  gdb_125453                 Cc1nc(no1)NC=O       5.96595    0.957610    0.829420   4.7836   67.16 -0.2596 -0.0297  0.2299  1311.0458  0.100858 -470.039007 -470.030786 -470.029842 -470.073016  28.263 -1424.328086 -1431.611583 -1439.315511 -1328.661201
125453  gdb_125454                 Cc1nc(nn1C=O)O       2.56977    1.483250    0.945990   5.0318   67.62 -0.2536 -0.0572  0.1964  1151.1869  0.101266 -470.054406 -470.046405 -470.045461 -470.087212  28.677 -1433.991097 -1441.412646 -1449.116574 -1337.569319
125454  gdb_125455               CC1=NC(O)=NNC1=N       3.09680    1.467030    1.001510   2.3105   73.65 -0.2114 -0.0639  0.1475  1115.4663  0.113777 -450.145632 -450.137705 -450.136761 -450.178066  30.065 -1478.965294 -1487.321832 -1495.618756 -1375.572519
125455  gdb_125456            Cc1c(=O)[nH]nc(n1)O       3.10939    1.471450    1.004900   1.6113   68.20 -0.2341 -0.0749  0.1592  1094.3135  0.101859 -470.050872 -470.043157 -470.042213 -470.083194  28.763 -1431.773480 -1439.374497 -1447.078425 -1335.047988
125456  gdb_125457               CC1=NC(O)=NOC1=N       3.05831    1.497990    1.011680   0.3729   69.38 -0.2451 -0.0855  0.1595  1093.7777  0.100403 -469.994593 -469.986743 -469.985799 -470.027234  29.095 -1396.457901 -1403.974204 -1411.678132 -1299.932584
125457  gdb_125458               Cc1c(=O)onc(n1)O       3.09313    1.496830    1.014940   2.2769   64.01 -0.2664 -0.0996  0.1668  1073.9102  0.088175 -489.892754 -489.885062 -489.884117 -489.925221  28.144 -1344.823951 -1351.550847 -1358.661151 -1254.927011
125458  gdb_125459               CC1=NC(OC=N)=NN1       6.98845    0.865510    0.776380   5.7367   71.48 -0.2445 -0.0025  0.2420  1414.7156  0.113461 -450.155326 -450.146790 -450.145846 -450.190160  29.219 -1485.048367 -1493.022751 -1501.319675 -1383.161613
125459  gdb_125460               CC1=NC(OC=N)=NO1       7.25231    0.866970    0.779720   3.0385   67.85 -0.2716 -0.0327  0.2388  1394.2771  0.100261 -470.008516 -470.000162 -469.999218 -470.043142  28.195 -1405.194709 -1412.394747 -1420.098675 -1309.914997
125460  gdb_125461              Cc1[nH]nc(n1)OC=O       6.86764    0.861110    0.778260   6.6284   66.09 -0.2624 -0.0124  0.2499  1386.8882  0.101142 -470.056637 -470.048330 -470.047386 -470.091080  28.208 -1435.391069 -1442.620601 -1450.324529 -1339.996524
125461  gdb_125462                 Cc1nc(no1)OC=O       7.17647    0.861280    0.780180   4.4358   62.60 -0.2905 -0.0425  0.2480  1368.2030  0.087888 -489.908492 -489.900363 -489.899419 -489.942624  27.251 -1354.699687 -1361.152362 -1368.263294 -1265.847550
125462  gdb_125463            Cc1[nH]c2cn[nH]c2n1       5.41265    1.281650    1.043010   3.3928   74.77 -0.2102  0.0035  0.2137  1089.8371  0.116440 -413.027186 -413.019915 -413.018971 -413.059050  27.431 -1541.315216 -1550.084027 -1558.380951 -1437.820784
125463  gdb_125464          Cc1[nH]c2c(n1)[nH]nn2       5.47980    1.307830    1.062840   3.7221   70.99 -0.2253 -0.0179  0.2074  1057.2230  0.104248 -429.060777 -429.053741 -429.052797 -429.092444  26.350 -1413.789700 -1421.816795 -1429.520723 -1316.549023
125464  gdb_125465          Cc1[nH]c2c(n1)cn[nH]2       5.40323    1.276130    1.039010   5.1884   74.31 -0.2086  0.0160  0.2247  1093.4252  0.115847 -413.019416 -413.011948 -413.011004 -413.051273  27.927 -1536.439471 -1545.084663 -1553.381587 -1432.940647
125465  gdb_125466          Cc1[nH]c2c(n1)nn[nH]2       5.46034    1.304160    1.059690   7.5063   70.85 -0.2227 -0.0077  0.2149  1060.2931  0.103522 -429.052463 -429.045237 -429.044293 -429.084138  26.956 -1408.572590 -1416.480458 -1424.184386 -1311.336933
125466  gdb_125467             Cc1nc2c(o1)cn[nH]2       5.48348    1.308960    1.063700   1.8244   70.70 -0.2266 -0.0155  0.2111  1060.0776  0.104039 -432.894633 -432.887726 -432.886782 -432.926121  25.879 -1470.407954 -1478.516626 -1486.220554 -1373.415143
125467  gdb_125468                Cc1nc2c(o1)cno2       5.50312    1.320800    1.072260   4.0832   67.25 -0.2445 -0.0408  0.2036  1039.6634  0.090753 -452.741657 -452.734940 -452.733996 -452.773139  24.783 -1386.685076 -1394.024421 -1401.135353 -1296.426064
125468  gdb_125469                Cc1nc2c(o1)nno2       5.42535    1.350820    1.088860   4.3621   64.68 -0.2567 -0.0688  0.1879  1010.4785  0.077386 -468.779937 -468.772933 -468.771988 -468.811698  25.047 -1262.101949 -1268.372019 -1274.889328 -1178.395386
125469  gdb_125470                  Cc1nc2cnoc2o1       5.46940    1.321690    1.071570   2.9044   66.46 -0.2429 -0.0221  0.2208  1040.7689  0.090501 -452.739280 -452.732560 -452.731616 -452.770565  25.044 -1385.193487 -1392.530950 -1399.641882 -1294.810856
125470  gdb_125471             CC1=NC2=C(ON=N2)O1       3.20784    1.349980    0.955770   2.8863   72.14 -0.2346 -0.0892  0.1454  1124.2571  0.076825 -468.836539 -468.828896 -468.827952 -468.869076  26.951 -1297.620214 -1303.489305 -1310.007241 -1214.400597
125471  gdb_125472          Cc1[nH]c2c(n1)c[nH]n2       5.33603    1.298710    1.051340   1.1761   75.15 -0.2095  0.0024  0.2118  1083.7692  0.116241 -413.026271 -413.019063 -413.018119 -413.057809  27.614 -1540.741045 -1549.549389 -1557.846313 -1437.042046
125472  gdb_125473             Cc1[nH]c2c(n1)con2       5.37162    1.294380    1.049870   3.5667   71.14 -0.2285 -0.0274  0.2011  1068.4370  0.103080 -432.874404 -432.867458 -432.866514 -432.905781  26.435 -1457.714075 -1465.798273 -1473.502201 -1360.651610
125473  gdb_125474                  Cc1nc2conc2o1       5.43361    1.326990    1.073640   2.8693   67.00 -0.2504 -0.0419  0.2085  1037.1713  0.090708 -452.742660 -452.736064 -452.735120 -452.773780  24.878 -1387.314467 -1394.729741 -1401.840673 -1296.828297
125474  gdb_125475            Cc1[nH]c2c[nH]nc2n1       5.33411    1.300350    1.052340   5.1602   75.20 -0.2130  0.0010  0.2140  1083.2755  0.116057 -413.024045 -413.016746 -413.015802 -413.055750  27.762 -1539.344210 -1548.095451 -1556.392375 -1435.750005
125475  gdb_125476          Cc1[nH]c2c(n1)n[nH]n2       5.42287    1.327740    1.073740   3.6437   70.82 -0.2345 -0.0214  0.2131  1049.5673  0.104578 -429.064753 -429.057712 -429.056768 -429.096254  26.408 -1416.284675 -1424.308633 -1432.012561 -1318.939832
125476  gdb_125477               Cc1[nH]c2conc2n1       5.37590    1.296710    1.051570   6.6119   71.01 -0.2308 -0.0297  0.2010  1067.3267  0.102896 -432.871496 -432.864428 -432.863484 -432.903120  26.596 -1455.889278 -1463.896921 -1471.600849 -1358.981809
125477  gdb_125478                Cc1nc2c(o1)con2       5.43824    1.324450    1.072160   4.4192   66.77 -0.2567 -0.0452  0.2115  1038.0489  0.090658 -452.739862 -452.733232 -452.732288 -452.771098  24.901 -1385.558697 -1392.952636 -1400.063568 -1295.145318
125478  gdb_125479                Cc1nc2c(o1)non2       5.43269    1.357190    1.093290   4.7847   63.18 -0.2906 -0.0744  0.2162  1007.0762  0.078294 -468.763045 -468.756536 -468.755592 -468.794176  24.162 -1251.502067 -1258.082754 -1264.600690 -1167.400173
125479  gdb_125480                 Cc1ncc(nn1)C=O       5.38602    1.053480    0.885950   4.0857   74.28 -0.2470 -0.0997  0.1473  1236.8584  0.100051 -432.885593 -432.877572 -432.876628 -432.919289  27.775 -1464.735273 -1472.144899 -1479.848827 -1369.128002
125480  gdb_125481                  Cc1ncc(nn1)CO       5.00410    1.025180    0.859950   2.4238   74.62 -0.2276 -0.0643  0.1633  1306.9062  0.123751 -434.077936 -434.069193 -434.068249 -434.112650  30.484 -1585.089617 -1593.823287 -1602.713207 -1476.750188
125481  gdb_125482                 Cc1ncc(nn1)C#C       5.98424    1.049590    0.897920   2.2494   82.84 -0.2368 -0.0777  0.1591  1234.2596  0.100023 -395.712983 -395.704988 -395.704044 -395.745960  28.953 -1493.096797 -1500.523366 -1508.227294 -1397.294371
125482  gdb_125483                 Cc1ncc(nn1)C#N       5.96566    1.053110    0.900070   4.2435   75.54 -0.2599 -0.1012  0.1588  1205.2402  0.089570 -411.813525 -411.805867 -411.804923 -411.846379  26.947 -1407.583636 -1414.332495 -1421.443427 -1318.081399
125483  gdb_125484                 Cc1ncnn1C(=O)N       2.76275    1.706320    1.061680   2.1422   68.23 -0.2700 -0.0289  0.2410  1057.3290  0.114206 -450.203987 -450.195780 -450.194836 -450.237050  29.588 -1515.583582 -1523.764417 -1532.061341 -1412.585510
125484  gdb_125485                  Cc1ncnn1C2CC2       3.05733    1.400400    1.046870   3.2351   78.62 -0.2429  0.0115  0.2544  1159.4911  0.149491 -398.148527 -398.140360 -398.139416 -398.182116  30.052 -1765.719337 -1776.592186 -1786.668098 -1643.559023
125485  gdb_125486                   Cc1ncnn1CC#C       2.98912    1.316730    1.044780   3.1368   75.34 -0.2535  0.0068  0.2603  1146.1317  0.124455 -396.923102 -396.914513 -396.913569 -396.957198  30.585 -1624.605741 -1633.436675 -1642.326595 -1516.134535
125486  gdb_125487                   Cc1ncnn1CC#N       3.01885    1.324190    1.044200   3.1080   70.61 -0.2698 -0.0120  0.2578  1120.1117  0.113990 -413.026892 -413.018644 -413.017700 -413.060960  28.602 -1541.130729 -1549.286463 -1557.583387 -1439.019327
125487  gdb_125488                   Cc1ncnn1CC=O       3.09977    1.171580    0.923310   1.5556   71.04 -0.2574 -0.0471  0.2102  1230.6162  0.124099 -434.103283 -434.094585 -434.093641 -434.138838  29.632 -1600.995087 -1609.756995 -1618.646915 -1493.183393
125488  gdb_125489                    Cc1ncnn1CCO       3.13863    1.058710    0.843710   2.3001   73.76 -0.2509  0.0099  0.2609  1352.5212  0.148706 -435.293332 -435.284203 -435.283259 -435.328416  31.937 -1719.909925 -1730.178482 -1740.254394 -1598.431713
125489  gdb_125490               Cc1ccn(n1)C(=O)N       4.04031    1.162730    0.907980   2.2750   74.25 -0.2529 -0.0153  0.2376  1236.8548  0.125253 -434.142924 -434.134320 -434.133376 -434.176636  31.035 -1625.870171 -1634.691065 -1643.580985 -1516.901979
125490  gdb_125491                Cc1ccn(n1)C2CC2       5.10724    0.978780    0.884100   1.9676   84.46 -0.2206  0.0273  0.2479  1365.3999  0.160228 -382.081972 -382.073431 -382.072486 -382.116971  31.622 -1872.559647 -1884.086987 -1894.755268 -1744.906746
125491  gdb_125492               Cc1ncn(n1)C(=O)N       4.26514    1.157390    0.915510   2.9101   69.29 -0.2694 -0.0293  0.2400  1212.7943  0.113875 -450.204178 -450.195802 -450.194858 -450.237621  29.807 -1515.703436 -1523.778222 -1532.075146 -1412.943818
125492  gdb_125493                Cc1ncn(n1)C2CC2       4.72076    1.052520    0.909710   2.7945   78.48 -0.2472  0.0136  0.2608  1304.4508  0.149250 -398.148301 -398.140041 -398.139097 -398.182083  30.161 -1765.577520 -1776.392010 -1786.467922 -1643.538315
125493  gdb_125494             CC1=NN(C=O)C(=N)N1       2.61222    1.464900    0.944100   6.8921   72.95 -0.2214 -0.0237  0.1977  1179.7412  0.112924 -450.166446 -450.158084 -450.157140 -450.199536  30.222 -1492.026267 -1500.109838 -1508.406762 -1389.045137
125494  gdb_125495             CC1=NN(C=O)C(=N)O1       2.69836    1.463860    0.954660   4.7086   69.01 -0.2439 -0.0345  0.2094  1155.6079  0.100551 -470.042474 -470.034468 -470.033524 -470.075351  28.619 -1426.503660 -1433.922071 -1441.625999 -1330.126435
125495  gdb_125496           Cc1[nH]c(=O)n(n1)C=O       2.63842    1.462240    0.946390   5.6357   67.44 -0.2482 -0.0344  0.2138  1160.2117  0.101318 -470.076180 -470.068161 -470.067217 -470.109014  28.674 -1447.654478 -1455.064732 -1462.768660 -1351.250270
125496  gdb_125497              Cc1nn(c(=O)o1)C=O       2.73566    1.461820    0.958410   3.4989   63.59 -0.2712 -0.0469  0.2243  1135.6053  0.088667 -489.948295 -489.940509 -489.939565 -489.981024  27.369 -1379.676428 -1386.344339 -1393.455271 -1289.943896
125497  gdb_125498               Cc1cc(n(n1)C=O)C       2.40403    1.460980    0.919120   4.7839   80.31 -0.2529 -0.0417  0.2112  1249.0657  0.135622 -418.060953 -418.052192 -418.051248 -418.094482  31.536 -1723.036803 -1732.648358 -1742.131274 -1607.576402
125498  gdb_125499               Cc1nc(n(n1)C=O)C       2.50106    1.467090    0.935440   3.3233   75.11 -0.2694 -0.0558  0.2136  1215.3371  0.123939 -434.125443 -434.116764 -434.115820 -434.159075  30.502 -1614.900687 -1623.674517 -1632.564437 -1505.882293
125499  gdb_125500               Cc1cc(n(n1)C=O)N       2.47202    1.464830    0.927060   5.6466   76.88 -0.2265 -0.0344  0.1921  1215.5132  0.124715 -434.107530 -434.098917 -434.097973 -434.140810  31.363 -1603.660118 -1612.475364 -1621.365284 -1494.420841
125500  gdb_125501               Cc1nc(n(n1)C=O)N       2.57443    1.473390    0.943810   4.3138   71.93 -0.2441 -0.0450  0.1992  1181.7405  0.113269 -450.177646 -450.169229 -450.168285 -450.210790  30.257 -1499.054368 -1507.103426 -1515.400350 -1396.107124
125501  gdb_125502               Cc1nc(n(n1)C=O)O       2.63481    1.467270    0.947980   3.9703   67.39 -0.2605 -0.0464  0.2141  1159.9612  0.101126 -470.057119 -470.049067 -470.048123 -470.089985  28.764 -1435.693529 -1443.083075 -1450.787003 -1339.309401
125502  gdb_125503               Cc1c(cn(n1)C=O)N       3.53442    1.152840    0.874920   5.5516   78.62 -0.2153 -0.0347  0.1806  1268.3755  0.124624 -434.105273 -434.096643 -434.095699 -434.138502  31.499 -1602.243830 -1611.048409 -1619.938329 -1492.972550
125503  gdb_125504               Cc1c(nn(n1)C=O)C       3.41193    1.187150    0.890430   4.2888   77.06 -0.2688 -0.0564  0.2124  1266.2708  0.123725 -434.105695 -434.096969 -434.096025 -434.139515  30.516 -1602.508639 -1611.252977 -1620.142897 -1493.608217
125504  gdb_125505               Cc1c(nn(n1)C=O)N       3.52964    1.193990    0.897980   5.0844   75.31 -0.2344 -0.0481  0.1862  1230.6313  0.113237 -450.156351 -450.147982 -450.147037 -450.189430  30.224 -1485.691563 -1493.770742 -1502.067038 -1382.703531
125505  gdb_125506               Cc1c(nn(n1)C=O)O       3.56065    1.196550    0.900580   3.3177   70.42 -0.2554 -0.0560  0.1994  1208.1872  0.100968 -470.034220 -470.026150 -470.025206 -470.067217  28.777 -1421.324200 -1428.702451 -1436.406379 -1325.022277
125506  gdb_125507                 Cc1ccn(n1)CC#C       5.63222    0.907910    0.807140   1.6962   81.82 -0.2334  0.0238  0.2572  1406.3195  0.135530 -380.859765 -380.850879 -380.849935 -380.894461  31.976 -1733.465375 -1742.999119 -1752.482035 -1618.993300
125507  gdb_125508                 Cc1ncn(n1)CC#C       6.15871    0.920240    0.808630   2.6097   76.93 -0.2520  0.0124  0.2645  1375.7952  0.124183 -396.923844 -396.915083 -396.914139 -396.959189  30.719 -1625.071352 -1633.794355 -1642.684275 -1517.383905
125508  gdb_125509                 Cc1cnn(n1)CC#C       3.99035    0.992810    0.907530   0.4057   77.47 -0.2518 -0.0031  0.2488  1316.9321  0.124091 -396.902235 -396.893489 -396.892545 -396.937222  30.739 -1611.511510 -1620.243926 -1629.133846 -1503.599415
125509  gdb_125510                 Cc1nnn(n1)CC#C       4.09128    1.014120    0.901060   2.3146   73.28 -0.2805 -0.0237  0.2568  1291.8895  0.111952 -412.943548 -412.934929 -412.933985 -412.978453  29.809 -1488.831618 -1496.754547 -1505.051471 -1387.245441
125510  gdb_125511                 Cc1ccn(n1)CC#N       4.16886    0.952060    0.886090   3.5410   76.78 -0.2518  0.0001  0.2519  1330.8485  0.125155 -396.964286 -396.955762 -396.954818 -396.999176  29.984 -1650.449071 -1659.320794 -1668.210714 -1542.476108
125511  gdb_125512                 Cc1ncn(n1)CC#N       4.10052    0.985130    0.897860   3.3026   72.02 -0.2698 -0.0127  0.2571  1292.8597  0.113826 -413.026506 -413.018192 -413.017248 -413.060893  28.735 -1540.888510 -1549.002829 -1557.299753 -1438.977283
125512  gdb_125513                 Cc1cnn(n1)CC#N       4.02508    0.997010    0.909370   3.7187   72.69 -0.2684 -0.0214  0.2470  1287.0492  0.113695 -413.006679 -412.998294 -412.997350 -413.041472  28.730 -1528.446889 -1536.516655 -1544.813579 -1426.790431
125513  gdb_125514                 Cc1nnn(n1)CC#N       4.14467    1.015200    0.900660   3.0040   68.63 -0.2970 -0.0424  0.2546  1264.4818  0.101485 -429.046174 -429.037921 -429.036977 -429.080786  27.848 -1404.626186 -1411.889602 -1419.593530 -1309.233523
125514  gdb_125515                 Cc1ccn(n1)CC=O       4.38812    0.883820    0.794850   2.3128   77.04 -0.2378 -0.0365  0.2013  1434.7884  0.135179 -418.040545 -418.031586 -418.030641 -418.076244  31.041 -1710.230599 -1719.717907 -1729.200196 -1596.131892
125515  gdb_125516                 Cc1ncn(n1)CC=O       4.39180    0.908340    0.794230   1.4384   72.29 -0.2566 -0.0442  0.2124  1403.1994  0.123864 -434.103876 -434.095115 -434.094171 -434.139395  29.778 -1601.367200 -1610.089575 -1618.979495 -1493.532916
125516  gdb_125517                 Cc1cnn(n1)CC=O       4.31154    0.913680    0.802340   2.5554   73.08 -0.2522 -0.0395  0.2127  1401.2764  0.123625 -434.083752 -434.074870 -434.073926 -434.120110  29.801 -1588.739209 -1597.385655 -1606.275575 -1481.431405
125517  gdb_125518                 Cc1nnn(n1)CC=O       4.58887    0.912440    0.804170   1.2303   68.98 -0.2738 -0.0505  0.2232  1377.7901  0.111534 -450.124470 -450.115767 -450.114823 -450.160184  28.887 -1465.685949 -1473.555539 -1481.852463 -1364.351403
125518  gdb_125519                  Cc1ccn(n1)CCO       4.22004    0.836240    0.740790   0.8020   79.57 -0.2303  0.0262  0.2565  1549.8303  0.159780 -419.229660 -419.220275 -419.219331 -419.264995  33.338 -1828.559343 -1839.556439 -1850.225347 -1700.861262
125519  gdb_125520                  Cc1ncn(n1)CCO       4.53498    0.830510    0.742390   1.9482   74.91 -0.2493  0.0127  0.2620  1527.0660  0.148486 -435.294015 -435.284820 -435.283876 -435.329182  32.074 -1720.338514 -1730.565656 -1740.641568 -1598.912385
125520  gdb_125521                  Cc1cnn(n1)CCO       4.70880    0.826070    0.751580   1.5901   75.61 -0.2465  0.0031  0.2495  1525.9532  0.148087 -435.272907 -435.263508 -435.262564 -435.308929  32.172 -1707.093054 -1717.192184 -1727.268096 -1586.203445
125521  gdb_125522                  Cc1nnn(n1)CCO       4.87901    0.833620    0.753850   2.9362   71.43 -0.2755 -0.0183  0.2572  1498.1378  0.135909 -451.314982 -451.305679 -451.304735 -451.351145  31.273 -1584.891324 -1594.161514 -1603.644430 -1470.467568
125522  gdb_125523               Cc1cnn(n1)C(=O)N       4.28589    1.154290    0.914540   3.6797   70.68 -0.2677 -0.0360  0.2317  1221.4525  0.113279 -450.176165 -450.167587 -450.166643 -450.210318  30.048 -1498.125027 -1506.073056 -1514.369980 -1395.810939
125523  gdb_125524                Cc1cnn(n1)C2CC2       5.39821    1.000620    0.910170   0.2150   80.92 -0.2339  0.0041  0.2380  1322.1463  0.149013 -398.128450 -398.120127 -398.119183 -398.162706  30.230 -1753.120839 -1763.895796 -1773.971708 -1631.379073
125524  gdb_125525               Cc1nnn(n1)C(=O)N       4.51332    1.150700    0.922170   1.7986   66.05 -0.2873 -0.0575  0.2299  1197.9294  0.101131 -466.214465 -466.206057 -466.205113 -466.248442  29.155 -1373.554450 -1380.719975 -1388.423903 -1277.507295
125525  gdb_125526                Cc1nnn(n1)C2CC2       5.68483    1.006240    0.922590   2.5090   76.41 -0.2612 -0.0175  0.2437  1293.1409  0.136768 -414.170022 -414.161722 -414.160778 -414.205367  29.334 -1630.603472 -1640.503681 -1649.986597 -1515.922437
125526  gdb_125527              CC1=NN2C3CC3C2=C1       4.98854    1.274440    1.152900   2.4792   80.12 -0.2286  0.0039  0.2325  1091.2900  0.137786 -380.828898 -380.821688 -380.820744 -380.860572  28.115 -1714.096054 -1724.681504 -1734.164420 -1597.727648
125527  gdb_125528              CC1=NN2C3CC3C2=N1       5.06527    1.319000    1.198710   2.8399   74.91 -0.2450 -0.0118  0.2332  1047.3120  0.126248 -396.889684 -396.882658 -396.881714 -396.921190  26.989 -1603.635645 -1613.447376 -1622.337296 -1493.539191
125528  gdb_125529               Cc1cc2n(n1)C=CC2       5.03141    1.271700    1.028030   2.2926   83.60 -0.2094 -0.0105  0.1989  1146.1205  0.138289 -380.909256 -380.901864 -380.900920 -380.941204  28.498 -1764.521423 -1774.992665 -1784.475581 -1648.324953
125529  gdb_125530               Cc1nc2n(n1)C=CC2       5.14353    1.311940    1.059000   2.6848   78.03 -0.2266 -0.0233  0.2032  1104.7875  0.126778 -396.971600 -396.964401 -396.963457 -397.003333  27.375 -1655.038672 -1664.741844 -1673.631764 -1545.084663
125530  gdb_125531               Cc1[nH]c2nccn2n1       5.36918    1.344020    1.082210   3.5930   74.00 -0.2072  0.0099  0.2171  1063.4009  0.115854 -413.026669 -413.019583 -413.018639 -413.058083  27.104 -1540.990794 -1549.875694 -1558.172618 -1437.213983
125531  gdb_125532                  Cc1nn2ccnc2o1       5.44239    1.375620    1.105640   2.8776   69.90 -0.2270 -0.0128  0.2142  1033.4521  0.103377 -432.894133 -432.887370 -432.886426 -432.925351  25.556 -1470.094200 -1478.293232 -1485.997160 -1372.931961
125532  gdb_125533               Cc1nc2[nH]ccn2n1       5.36980    1.348060    1.084790   3.7231   73.65 -0.2183  0.0174  0.2358  1062.1642  0.115835 -413.032112 -413.024962 -413.024018 -413.063681  27.194 -1544.406326 -1553.251065 -1561.547989 -1440.726779
125533  gdb_125534                Cc1nc2n(n1)cco2       5.44280    1.362650    1.097220   2.8015   69.44 -0.2397 -0.0071  0.2326  1038.5988  0.103442 -432.895130 -432.888353 -432.887409 -432.926467  25.521 -1470.719826 -1478.910074 -1486.614002 -1373.632261
125534  gdb_125535               Cc1[nH]c2nncn2n1       5.53546    1.336540    1.083890   6.1553   69.36 -0.2341 -0.0088  0.2253  1043.1183  0.103847 -429.057325 -429.050396 -429.049452 -429.088666  26.083 -1411.623539 -1419.717777 -1427.421705 -1314.178294
125535  gdb_125536                  Cc1nn2cnnc2o1       5.61047    1.367640    1.107190   5.4623   65.51 -0.2606 -0.0312  0.2294  1013.6325  0.091305 -448.922897 -448.916290 -448.915346 -448.954036  24.563 -1339.539697 -1346.947441 -1354.058373 -1248.705259
125536  gdb_125537               Cc1nc2[nH]ncn2n1       5.56591    1.343720    1.089710   1.0876   69.47 -0.2428 -0.0089  0.2339  1039.6590  0.104448 -429.069318 -429.062423 -429.061479 -429.100727  25.747 -1419.149254 -1427.264828 -1434.968756 -1321.746680
125537  gdb_125538                Cc1nc2n(n1)cno2       5.57346    1.355560    1.097780   2.2184   65.88 -0.2724 -0.0400  0.2324  1020.2956  0.091326 -448.916171 -448.909553 -448.908609 -448.947396  24.514 -1335.319072 -1342.719913 -1349.830845 -1244.538600
125538  gdb_125539              CC1=NN2CC(O)C2=C1       4.79747    1.091530    0.934950   0.9320   77.45 -0.2344  0.0189  0.2533  1247.1650  0.137061 -417.992962 -417.984752 -417.983808 -418.026272  30.146 -1680.371838 -1690.329151 -1699.812067 -1564.774013
125539  gdb_125540              CC1=NN2CC(O)C2=N1       4.76414    1.133190    0.961710   1.9542   72.66 -0.2513  0.0059  0.2572  1204.1596  0.125507 -434.052613 -434.044598 -434.043654 -434.085602  29.079 -1569.199206 -1578.389703 -1587.279623 -1459.777324
125540  gdb_125541               Cc1cc2n(n1)CC=C2       5.03091    1.273790    1.029480   2.2488   83.79 -0.2124 -0.0234  0.1889  1143.6303  0.138587 -380.910490 -380.903097 -380.902153 -380.942508  28.313 -1765.295769 -1775.766384 -1785.249300 -1649.143225
125541  gdb_125542               Cc1nc2n(n1)CC=C2       5.13787    1.314210    1.060350   3.1445   78.28 -0.2285 -0.0365  0.1920  1102.9416  0.127241 -396.973500 -396.966335 -396.965391 -397.005249  27.085 -1656.230939 -1665.955446 -1674.845366 -1546.286970
125542  gdb_125543                Cc1c(nn2c1CC2)C       3.03505    1.463280    1.012380   2.5928   85.05 -0.2170  0.0413  0.2583  1196.7812  0.160038 -382.071304 -382.062401 -382.061456 -382.105665  31.892 -1865.865381 -1877.165563 -1887.833844 -1737.812129
125543  gdb_125544              Cc1c(c2n(n1)CC2)N       3.12442    1.471010    1.022180   2.8224   82.02 -0.1855  0.0394  0.2249  1163.7452  0.149203 -398.113473 -398.104706 -398.103762 -398.147581  31.673 -1743.722637 -1754.218980 -1764.294892 -1621.887999
125544  gdb_125545              Cc1c(c2n(n1)CC2)O       3.15980    1.469800    1.022640   1.2126   77.83 -0.2000  0.0366  0.2366  1144.9111  0.136571 -417.990520 -417.981901 -417.980957 -418.024853  30.764 -1678.839461 -1688.540123 -1698.023039 -1563.883577
125545  gdb_125546                Cc1cc2n(n1)CCC2       4.57398    1.217290    0.989420   2.6337   83.61 -0.2224  0.0370  0.2594  1220.5400  0.162700 -382.117736 -382.109855 -382.108911 -382.150368  29.800 -1895.001879 -1906.943375 -1917.612283 -1765.863664
125546  gdb_125547                Cc1nc2n(n1)CCC2       4.65685    1.254640    1.016850   3.2027   78.65 -0.2368  0.0256  0.2624  1179.6911  0.151327 -398.182180 -398.174475 -398.173531 -398.214666  28.649 -1786.836898 -1797.999655 -1808.075567 -1663.984441
125547  gdb_125548                Cc1cc2n(n1)CCN2       4.74249    1.238880    1.006240   3.2109   80.34 -0.1955  0.0447  0.2402  1183.3544  0.151277 -398.155232 -398.147496 -398.146552 -398.187545  29.392 -1769.926785 -1781.070090 -1791.146002 -1646.965769
125548  gdb_125549                Cc1nc2n(n1)CCN2       4.83487    1.280670    1.037250   3.7374   75.33 -0.2114  0.0353  0.2468  1140.9743  0.139954 -414.222449 -414.214906 -414.213962 -414.254592  28.205 -1663.501886 -1673.877120 -1683.360036 -1546.811568
125549  gdb_125550                Cc1cc2n(n1)CCO2       4.79424    1.253230    1.015130   2.3354   76.03 -0.2104  0.0377  0.2482  1158.7594  0.138519 -418.029542 -418.021862 -418.020918 -418.062025  28.437 -1703.326117 -1713.616010 -1723.098926 -1587.209342
125550  gdb_125551                Cc1nc2n(n1)CCO2       4.88185    1.297310    1.047180   3.6520   71.06 -0.2286  0.0268  0.2554  1116.7381  0.127256 -434.095368 -434.087879 -434.086935 -434.127747  27.158 -1596.028353 -1605.548920 -1614.438840 -1486.223691
125551  gdb_125552               Cc1[nH]c2ncnn2n1       5.48594    1.367470    1.102170   5.3017   69.46 -0.2448 -0.0028  0.2420  1032.1340  0.104588 -429.069327 -429.062505 -429.061560 -429.100596  25.573 -1419.154902 -1427.316284 -1435.019584 -1321.664476
125552  gdb_125553                Cc1nn2c(o1)ncn2       5.56416    1.398340    1.125340   3.5258   65.59 -0.2624 -0.0272  0.2352  1003.0534  0.091960 -448.934272 -448.927724 -448.926780 -448.965398  24.146 -1346.677612 -1354.122379 -1361.233311 -1255.835017
125553  gdb_125554               Cc1nc2[nH]cnn2n1       5.48330    1.370110    1.103700   4.3250   69.56 -0.2422 -0.0055  0.2367  1031.8100  0.104413 -429.067846 -429.060981 -429.060037 -429.099252  25.688 -1418.225561 -1426.359960 -1434.063888 -1320.821104
125554  gdb_125555                Cc1nc2n(n1)nco2       5.56418    1.383160    1.115450   1.8519   65.50 -0.2599 -0.0329  0.2270  1009.2293  0.091762 -448.930161 -448.923565 -448.922621 -448.961424  24.279 -1344.097923 -1351.512569 -1358.623501 -1253.341296
125555  gdb_125556               Cc1[nH]c2nnnn2n1       5.63371    1.357570    1.101500   7.8547   65.63 -0.2681 -0.0274  0.2407  1015.0284  0.091668 -445.079822 -445.073080 -445.072135 -445.111061  24.988 -1277.136437 -1284.458840 -1291.569144 -1186.004560
125556  gdb_125557                Cc1nn2c(o1)nnn2       5.71029    1.387920    1.124370   6.3961   61.96 -0.2960 -0.0511  0.2449   986.4528  0.078945 -464.942260 -464.935784 -464.934840 -464.973351  23.615 -1203.085983 -1209.686750 -1216.204686 -1118.598798
125557  gdb_125558                Cc1nc2n(n1)nno2       5.59829    1.380210    1.114880   1.5923   63.37 -0.2864 -0.0803  0.2061   992.8048  0.078367 -464.932082 -464.925473 -464.924529 -464.963313  24.132 -1196.699196 -1203.216505 -1209.734441 -1112.299863
125558  gdb_125559                 Cc1nnc(n1C=O)C       2.37760    1.761120    1.024580   3.3111   73.13 -0.2635 -0.0599  0.2037  1116.3233  0.123899 -434.118047 -434.109501 -434.108556 -434.151201  30.566 -1610.259630 -1619.116920 -1628.006212 -1500.941287
125559  gdb_125560               Cc1nnc2n1cc[nH]2       3.48825    1.716970    1.158950   5.8215   72.81 -0.2062  0.0085  0.2147   995.2925  0.115329 -413.018354 -413.011142 -413.010198 -413.049831  27.504 -1535.773057 -1544.578891 -1552.875815 -1432.035779
125560  gdb_125561               Cc1nnc2n1nc[nH]2       3.47963    1.773210    1.183280   5.0000   68.76 -0.2284 -0.0126  0.2157   964.4516  0.103972 -429.055919 -429.048975 -429.048031 -429.087296  26.012 -1410.741261 -1418.826087 -1426.530015 -1313.318606
125561  gdb_125562               Cc1nnc2n1cn[nH]2       3.55642    1.712000    1.164090   3.9048   68.69 -0.2244 -0.0189  0.2055   974.8993  0.103786 -429.053846 -429.046825 -429.045880 -429.085257  26.192 -1409.440435 -1417.476943 -1425.180243 -1312.039115
125562  gdb_125563               Cc1nnc2n1nn[nH]2       3.53664    1.766370    1.186720   2.2209   65.50 -0.2465 -0.0527  0.1937   946.4918  0.091376 -445.067675 -445.060839 -445.059895 -445.099000  25.224 -1269.514085 -1276.777502 -1283.888434 -1178.436174
125563  gdb_125564                  Cc1nnc2n1cco2       3.57149    1.715930    1.167520   6.2435   68.39 -0.2348 -0.0138  0.2210   976.1042  0.103077 -432.882088 -432.875313 -432.874368 -432.913293  25.713 -1462.535854 -1470.727356 -1478.430657 -1365.365458
125564  gdb_125565                  Cc1nnc2n1nco2       3.56145    1.769850    1.191090   4.4598   64.57 -0.2546 -0.0379  0.2167   946.2122  0.091410 -448.918921 -448.912278 -448.911334 -448.950161  24.522 -1337.044721 -1344.429875 -1351.540807 -1246.273662
125565  gdb_125566                  Cc1nnc2n1cno2       3.60481    1.709340    1.168000   5.6541   64.73 -0.2554 -0.0477  0.2077   959.6868  0.090872 -448.901044 -448.894384 -448.893440 -448.932220  24.786 -1325.826743 -1333.201229 -1340.312161 -1235.015523
125566  gdb_125567                  Cc1nnc2n1nno2       3.56837    1.766320    1.190280   3.5039   61.95 -0.2728 -0.0871  0.1856   931.8436  0.078046 -464.917101 -464.910448 -464.909504 -464.948341  24.313 -1187.298484 -1193.788182 -1200.306118 -1102.904798
125567  gdb_125568            Cc1cc([nH]n1)C(=O)N       4.45759    1.020300    0.845720   2.7562   74.79 -0.2506 -0.0316  0.2189  1321.6707  0.125905 -434.130176 -434.121649 -434.120705 -434.163791  31.132 -1617.870687 -1626.739899 -1635.629819 -1508.841625
125568  gdb_125569             Cc1cc([nH]n1)C2CC2       5.51413    0.919530    0.845050   2.5580   84.44 -0.2187  0.0281  0.2468  1414.3272  0.160866 -382.090043 -382.081437 -382.080493 -382.123953  32.073 -1877.624272 -1889.110824 -1899.779732 -1749.288014
125569  gdb_125570              CC1=NNC(=C1)C1CN1       4.44918    0.981540    0.858210   1.3276   80.59 -0.2235  0.0177  0.2412  1362.5873  0.149753 -398.129997 -398.121540 -398.120596 -398.164155  30.961 -1754.091595 -1764.782466 -1774.858378 -1632.288333
125570  gdb_125571              CC1=NNC(=C1)C1CO1       5.73306    0.939980    0.857050   2.4460   76.83 -0.2329  0.0142  0.2470  1349.7146  0.137077 -418.012790 -418.004550 -418.003605 -418.046231  30.034 -1692.814087 -1702.752574 -1712.234863 -1577.298465
125571  gdb_125572             Cc1cc([nH]n1)N2CC2       4.76491    1.018730    0.883370   2.8881   80.64 -0.2075  0.0357  0.2433  1329.9285  0.149019 -398.124370 -398.115916 -398.114972 -398.158109  31.168 -1750.560602 -1761.253356 -1771.329268 -1628.494414
125572  gdb_125573             CC1=NNC(=N)C(=N)N1       3.16643    1.437050    0.994590   3.2891   78.75 -0.2116 -0.0234  0.1881  1144.7801  0.126872 -430.270917 -430.262785 -430.261841 -430.303664  30.743 -1545.311821 -1554.428272 -1563.318192 -1435.377892
125573  gdb_125574             CC1=NNC(=N)C(=O)N1       3.12407    1.443140    0.993260   4.8036   74.49 -0.2196 -0.0358  0.1838  1129.9153  0.114199 -450.163172 -450.155147 -450.154202 -450.195947  29.896 -1489.971802 -1498.266844 -1506.563140 -1386.793007
125574  gdb_125575               CC1=CC(C)=NNC1=N       3.04552    1.366610    0.954360   1.8382   86.26 -0.2038 -0.0420  0.1618  1228.4715  0.148686 -398.162523 -398.153904 -398.152960 -398.195569  32.583 -1774.501953 -1785.091168 -1795.167080 -1652.000901
125575  gdb_125576             CC1=NNC(=N)C(C)=N1       3.04147    1.438370    0.988360   1.2962   82.05 -0.2180 -0.0587  0.1592  1179.9333  0.136547 -414.213887 -414.205363 -414.204419 -414.246948  31.840 -1658.129154 -1667.888802 -1677.371718 -1542.014889
125576  gdb_125577             CC1=NNC(=N)C(N)=C1       3.20243    1.374060    0.967560   1.5269   84.03 -0.1890 -0.0200  0.1690  1188.1072  0.138030 -414.221969 -414.213564 -414.212619 -414.254566  32.531 -1663.200682 -1673.035003 -1682.517291 -1546.795252
125577  gdb_125578             CC1=NNC(=N)C(N)=N1       3.21028    1.446950    1.003580   0.7951   79.06 -0.2041 -0.0307  0.1734  1139.1747  0.126391 -430.283915 -430.275623 -430.274679 -430.316521  31.513 -1553.468183 -1562.484232 -1571.374152 -1443.445775
125578  gdb_125579             CC1=NNC(=N)C(O)=C1       3.28551    1.374360    0.974870   1.5088   78.75 -0.2078 -0.0333  0.1746  1163.0651  0.126240 -434.102368 -434.094538 -434.093594 -434.134555  30.243 -1600.420916 -1609.727502 -1618.617422 -1490.495772
125579  gdb_125580             CC1=NNC(=N)C(O)=N1       3.13295    1.460840    1.002460   1.7125   74.90 -0.2156 -0.0480  0.1677  1123.7764  0.114222 -450.151288 -450.143441 -450.142497 -450.183692  29.677 -1482.514485 -1490.921223 -1499.218147 -1379.102885
125580  gdb_125581               CC1=NNC(=N)C=C1N       3.08903    1.395540    0.967810   3.7470   83.51 -0.1918 -0.0322  0.1596  1183.6991  0.138011 -414.211922 -414.203630 -414.202686 -414.244318  32.503 -1656.896099 -1666.801328 -1676.284244 -1540.364540
125581  gdb_125582               CC1=NNC(=N)N1C=O       2.33118    1.825160    1.030840   4.0659   71.49 -0.2174 -0.0338  0.1836  1086.3536  0.112802 -450.156410 -450.148014 -450.147070 -450.189510  30.271 -1485.728586 -1493.790822 -1502.087746 -1382.753732
125582  gdb_125583               CC1=NNC(=N)N=C1C       3.00752    1.447540    0.989150   3.9862   81.90 -0.2179 -0.0640  0.1538  1174.6417  0.136557 -414.207049 -414.198576 -414.197631 -414.240216  31.763 -1653.838248 -1663.629898 -1673.112186 -1537.790498
125583  gdb_125584               CC1=NNC(=N)NC1=O       3.19668    1.445130    1.001330   2.8725   73.43 -0.2381 -0.0562  0.1819  1119.6347  0.114257 -450.173876 -450.165830 -450.164885 -450.206610  29.944 -1496.688659 -1504.970522 -1513.266819 -1393.484136
125584  gdb_125585               CC1=NNC(=N)OC1=O       3.22775    1.479490    1.020850   2.0320   70.35 -0.2483 -0.0747  0.1735  1090.2313  0.101140 -470.042864 -470.034915 -470.033971 -470.075808  28.947 -1426.748388 -1434.202567 -1441.906495 -1330.413206
125585  gdb_125586             Cc1nc([nH]n1)C2CC2       4.12812    1.062510    0.910240   2.6395   79.57 -0.2347  0.0209  0.2556  1311.1534  0.149661 -398.160047 -398.151718 -398.150774 -398.193694  30.663 -1772.948241 -1783.719433 -1793.795345 -1650.824322
125586  gdb_125587              CC1=NNC(=N1)C1CN1       4.16762    1.078970    0.917950   1.7087   76.05 -0.2370  0.0068  0.2439  1275.0255  0.138645 -414.199732 -414.191590 -414.190646 -414.233181  29.555 -1649.246764 -1659.246120 -1668.729036 -1533.375972
125587  gdb_125588              CC1=NNC(=N1)C1CO1       5.66409    0.981520    0.889030   1.9133   71.96 -0.2496  0.0018  0.2513  1295.3549  0.125618 -434.078316 -434.070290 -434.069346 -434.111538  28.833 -1585.328070 -1594.511664 -1603.401584 -1476.052398
125588  gdb_125589             Cc1nc([nH]n1)N2CC2       4.28231    1.110340    0.951810   1.8581   75.65 -0.2417  0.0199  0.2616  1247.1203  0.137853 -414.194414 -414.186223 -414.185279 -414.228889  29.628 -1645.909671 -1655.878279 -1665.361195 -1530.682704
125589  gdb_125590             CC1=NNC(=O)C(=N)N1       3.18236    1.440020    0.997580   4.0094   73.20 -0.2271 -0.0364  0.1907  1123.5983  0.114955 -450.175156 -450.167278 -450.166334 -450.207636  29.472 -1497.491870 -1505.879155 -1514.176079 -1394.127960
125590  gdb_125591              Cc1cc(n[nH]c1=O)C       3.05942    1.370990    0.957880   3.2134   80.23 -0.2289 -0.0512  0.1777  1206.6327  0.136699 -418.069608 -418.061144 -418.060200 -418.102646  31.363 -1728.467893 -1738.265818 -1747.748734 -1612.699385
125591  gdb_125592            Cc1c(=O)[nH]nc(n1)C       3.05272    1.442520    0.991530   1.6253   76.18 -0.2410 -0.0697  0.1713  1158.7797  0.124560 -434.118983 -434.110618 -434.109674 -434.152004  30.636 -1610.846978 -1619.817847 -1628.707767 -1501.445177
125592  gdb_125593            Cc1cc(c(=O)[nH]n1)N       3.21895    1.378840    0.971430   3.1969   78.11 -0.2074 -0.0297  0.1777  1165.9650  0.126147 -434.128124 -434.119921 -434.118977 -434.160611  31.250 -1616.583038 -1625.655563 -1634.545483 -1506.846147
125593  gdb_125594            Cc1nc(c(=O)[nH]n1)N       3.22360    1.450970    1.006820   1.6173   73.25 -0.2232 -0.0418  0.1813  1117.8986  0.114444 -450.188098 -450.179994 -450.179050 -450.220584  30.309 -1505.613092 -1513.858560 -1522.155484 -1402.252947
125594  gdb_125595            Cc1c(cc(=O)[nH]n1)N       3.11812    1.394700    0.970080   5.2197   77.17 -0.2190 -0.0394  0.1797  1159.3056  0.126095 -434.121060 -434.112996 -434.112052 -434.153288  31.260 -1612.150315 -1621.310064 -1630.199984 -1502.250898
125595  gdb_125596             Cc1n[nH]c(=O)n1C=O       2.34858    1.829690    1.035110   4.7207   65.84 -0.2430 -0.0449  0.1980  1066.3484  0.101076 -470.066708 -470.058589 -470.057644 -470.099573  28.934 -1441.710713 -1449.058216 -1456.761516 -1345.325958
125596  gdb_125597            Cc1c(n[nH]c(=O)n1)C       3.03874    1.447230    0.992360   4.8360   75.49 -0.2475 -0.0738  0.1737  1150.4675  0.124760 -434.116745 -434.108530 -434.107586 -434.149597  30.435 -1609.442613 -1618.507608 -1627.397528 -1499.934763
125597  gdb_125598            Cc1c(nc(=O)[nH]n1)N       3.15341    1.461550    1.005110   5.9461   72.79 -0.2383 -0.0537  0.1846  1113.3547  0.114093 -450.182819 -450.174666 -450.173722 -450.215385  30.503 -1502.300472 -1510.515192 -1518.812116 -1398.990527
125598  gdb_125599               CC1=NNC(=O)NC1=N       3.20516    1.437490    0.998470   0.6081   72.88 -0.2466 -0.0503  0.1963  1117.2789  0.114642 -450.180281 -450.172393 -450.171449 -450.212795  29.588 -1500.707854 -1509.088864 -1517.385788 -1397.365279
125599  gdb_125600        Cc1c(=O)[nH]c(=O)[nH]n1       3.21805    1.443230    1.002500   1.7542   67.51 -0.2628 -0.0644  0.1984  1097.5097  0.102478 -470.082905 -470.075161 -470.074217 -470.115369  28.508 -1451.874476 -1459.457295 -1467.161223 -1355.238090
125600  gdb_125601               CC1=NNC(=O)OC1=N       3.22707    1.474290    1.018290   2.0821   69.28 -0.2603 -0.0671  0.1932  1088.0916  0.101556 -470.049743 -470.041931 -470.040987 -470.082431  28.620 -1431.065022 -1438.605171 -1446.309099 -1334.569198
125601  gdb_125602              Cc1c(n[nH]c1C#C)C       3.28145    1.262970    0.922390   1.3764   86.64 -0.2240 -0.0135  0.2106  1242.1926  0.135168 -380.880220 -380.870963 -380.870019 -380.914165  33.630 -1746.301071 -1755.602010 -1765.084926 -1631.357738
125602  gdb_125603            Cc1c(c([nH]n1)C#C)N       3.39685    1.269280    0.930450   1.9179   84.35 -0.1959 -0.0080  0.1879  1212.9736  0.124221 -396.925658 -396.916531 -396.915587 -396.959203  33.656 -1626.209654 -1634.702988 -1643.592908 -1517.392691
125603  gdb_125604              Cc1c(n[nH]c1C#N)C       3.27417    1.270550    0.925850   2.6893   80.08 -0.2566 -0.0370  0.2196  1213.8400  0.124983 -396.983866 -396.975002 -396.974058 -397.017644  31.413 -1662.735698 -1671.394067 -1680.283987 -1554.064944
125604  gdb_125605            Cc1c(c([nH]n1)C#N)N       3.39627    1.275730    0.933680   3.1354   77.79 -0.2188 -0.0297  0.1891  1184.8876  0.114066 -413.030240 -413.021535 -413.020591 -413.063576  31.443 -1543.231629 -1551.100592 -1559.397516 -1440.660890
125605  gdb_125606            Cc1c(c(n[nH]1)C)C#C       1.95236    1.884300    0.970420   2.2648   84.74 -0.2170  0.0067  0.2237  1192.5416  0.135004 -380.883994 -380.874571 -380.873627 -380.918665  33.764 -1748.669290 -1757.866062 -1767.348978 -1634.181528
125606  gdb_125607            Cc1c(c(n[nH]1)C)C#N       1.94735    1.907640    0.975330   4.5326   78.58 -0.2523 -0.0144  0.2378  1166.6423  0.125086 -396.991203 -396.982250 -396.981305 -397.025599  31.326 -1667.339731 -1675.942252 -1684.831545 -1559.056778
125607  gdb_125608             Cc1c(c(n[nH]1)C)CO       2.05871    1.614450    0.957090   1.4037   79.03 -0.2267  0.0232  0.2498  1241.1167  0.159545 -419.239647 -419.230001 -419.229056 -419.274263  34.690 -1834.826276 -1845.659591 -1856.327872 -1706.677015
125608  gdb_125609              Cc1c(n[nH]c1C=O)C       3.22345    1.234740    0.902740   2.7010   80.16 -0.2506 -0.0590  0.1916  1255.8894  0.135737 -418.060461 -418.051353 -418.050409 -418.094850  31.954 -1722.728068 -1732.121878 -1741.604794 -1607.807325
125609  gdb_125610            Cc1c(c([nH]n1)C=O)N       3.35648    1.234260    0.908300   3.7193   78.47 -0.2148 -0.0508  0.1640  1227.6130  0.124967 -434.107043 -434.098233 -434.097289 -434.140450  31.928 -1603.354521 -1612.046148 -1620.936068 -1494.194938
125610  gdb_125611              Cc1cc([nH]n1)CC#C       5.79141    0.895800    0.783280   2.2278   81.05 -0.2314  0.0306  0.2620  1429.1406  0.135740 -380.868890 -380.859892 -380.858948 -380.904458  32.444 -1739.191394 -1748.654857 -1758.137773 -1625.266508
125611  gdb_125612              Cc1nc([nH]n1)CC#C       5.96977    0.920890    0.805720   2.2873   76.26 -0.2494  0.0171  0.2665  1380.9748  0.124389 -396.935942 -396.927232 -396.926288 -396.970236  31.189 -1632.662956 -1641.417962 -1650.307882 -1524.315997
125612  gdb_125613              Cc1cc([nH]n1)CC#N       5.83811    0.895990    0.786320   3.5192   76.06 -0.2477  0.0125  0.2602  1398.0995  0.125406 -396.974967 -396.966331 -396.965386 -397.010152  30.403 -1657.151495 -1665.952936 -1674.842229 -1549.363647
125613  gdb_125614              Cc1nc([nH]n1)CC#N       6.02734    0.922420    0.807970   1.6675   71.35 -0.2644 -0.0004  0.2640  1350.0422  0.113967 -413.041267 -413.032875 -413.031931 -413.075652  29.175 -1550.151170 -1558.216544 -1566.513468 -1448.238689
125614  gdb_125615              Cc1cc([nH]n1)CC=O       5.19830    0.839120    0.776710   2.2735   77.53 -0.2394 -0.0347  0.2047  1462.8127  0.135719 -418.047357 -418.038360 -418.037416 -418.083014  31.336 -1714.505190 -1723.968653 -1733.451569 -1600.380128
125615  gdb_125616              Cc1nc([nH]n1)CC=O       4.59141    0.868480    0.798330   1.5198   72.47 -0.2509 -0.0376  0.2133  1421.6452  0.124289 -434.113259 -434.104498 -434.103553 -434.148643  30.142 -1607.255117 -1615.977492 -1624.866785 -1499.336119
125616  gdb_125617               Cc1cc([nH]n1)CCO       5.18479    0.741030    0.689600   2.1536   79.31 -0.2303  0.0292  0.2595  1650.5929  0.159754 -419.234225 -419.224639 -419.223695 -419.269941  33.887 -1831.423922 -1842.294888 -1852.963796 -1703.964921
125617  gdb_125618               Cc1nc([nH]n1)CCO       4.63054    0.796280    0.714760   1.6083   74.83 -0.2469  0.0157  0.2626  1575.1226  0.148560 -435.301544 -435.292250 -435.291306 -435.337063  32.578 -1725.063029 -1735.228047 -1745.303959 -1603.857783
125618  gdb_125619        CC1=NNC(C[NH3+])=C1[O-]       2.48091    1.044130    0.741670   1.2136   82.77 -0.2206 -0.0857  0.1349  1529.0224  0.143688 -435.270540 -435.259311 -435.258367 -435.307491  38.581 -1705.607740 -1714.558528 -1724.634440 -1585.301087
125619  gdb_125620               Cc1c(n[nH]c1CO)C       3.08396    1.182060    0.876350   3.4587   79.53 -0.2195  0.0308  0.2503  1328.8534  0.159017 -419.237592 -419.227738 -419.226794 -419.272738  34.841 -1833.536745 -1844.239538 -1854.908446 -1705.720064
125620  gdb_125621             Cc1c(c([nH]n1)CO)N       3.17762    1.181590    0.882980   3.4404   76.80 -0.1883  0.0306  0.2188  1300.2664  0.148083 -435.280452 -435.270729 -435.269784 -435.315257  34.698 -1711.827609 -1721.723426 -1731.798711 -1590.174322
125621  gdb_125622             Cc1c(c([nH]n1)CO)O       3.22011    1.183960    0.884900   2.1111   72.58 -0.2021  0.0284  0.2304  1280.8909  0.135499 -455.158273 -455.148661 -455.147717 -455.193129  33.818 -1647.430126 -1656.507043 -1665.989959 -1532.546405
125622  gdb_125623            Cc1c(c([nH]n1)N)C#C       2.00888    1.880820    0.978730   2.9956   81.45 -0.2009  0.0206  0.2215  1159.0632  0.124309 -396.931322 -396.922220 -396.921276 -396.964862  33.648 -1629.763865 -1638.272887 -1647.162807 -1520.943764
125623  gdb_125624            Cc1c(c([nH]n1)N)C#N       2.00722    1.902350    0.983820   4.8276   75.34 -0.2268  0.0018  0.2286  1132.9106  0.114280 -413.039256 -413.030610 -413.029666 -413.072554  31.334 -1548.889250 -1556.795236 -1565.092160 -1446.294666
125624  gdb_125625            Cc1c(c([nH]n1)N)C=O       2.41583    1.647850    0.986480   2.6720   75.54 -0.2166 -0.0264  0.1901  1141.3624  0.125380 -434.118995 -434.110470 -434.109526 -434.151858  31.641 -1610.854509 -1619.724976 -1628.614896 -1501.353561
125625  gdb_125626             Cc1c(c([nH]n1)N)CO       2.20092    1.591340    0.965070   2.2537   75.61 -0.1979  0.0404  0.2383  1204.6463  0.148951 -435.288063 -435.278794 -435.277850 -435.321871  34.297 -1716.603580 -1726.784286 -1736.860198 -1594.324666
125626  gdb_125627               CC1=NNC(N)=CC1=N       3.19727    1.367150    0.964780   5.2875   83.12 -0.1952 -0.0139  0.1813  1188.3499  0.137916 -414.207969 -414.199489 -414.198544 -414.240654  32.624 -1654.415556 -1664.202814 -1673.685102 -1538.065347
125627  gdb_125628            Cc1c(=O)cc([nH]n1)N       3.21537    1.371990    0.968600   5.9187   77.21 -0.2155 -0.0239  0.1916  1167.1628  0.125559 -434.107592 -434.099193 -434.098249 -434.140315  31.749 -1603.699023 -1612.648557 -1621.538477 -1494.110224
125628  gdb_125629        CC1=N[N-]C(N)=[NH+]C1=N       3.20219    1.425650    0.993840   5.1973   78.93 -0.2198 -0.0372  0.1826  1146.2372  0.125794 -430.267150 -430.258912 -430.257968 -430.299683  31.459 -1542.947995 -1551.997929 -1560.887849 -1432.879778
125629  gdb_125630        CC1=N[N-]C(=N1)[NH+]=CN       7.03420    0.818670    0.736670  11.1783   88.47 -0.1831 -0.0566  0.1265  1495.2645  0.125256 -430.248132 -430.239018 -430.238074 -430.282604  31.637 -1531.014028 -1539.514265 -1548.404185 -1422.162552
125630  gdb_125631              Cc1nc([nH]n1)NC=N       5.61108    1.001180    0.854080   4.0302   75.73 -0.2225 -0.0076  0.2149  1313.1419  0.127076 -430.295585 -430.287376 -430.286432 -430.328651  29.935 -1560.791213 -1569.859346 -1578.749266 -1451.057459
125631  gdb_125632              Cc1cc([nH]n1)NC=O       3.86237    1.051220    0.830580   3.8363   75.63 -0.2191 -0.0074  0.2117  1327.4121  0.125240 -434.116594 -434.107914 -434.106969 -434.150620  30.948 -1609.347859 -1618.121063 -1627.010355 -1500.576704
125632  gdb_125633            Cc1c(c([nH]n1)O)C#C       2.03693    1.871420    0.981260   1.8574   76.82 -0.2131  0.0167  0.2298  1138.0109  0.112037 -416.809471 -416.800736 -416.799791 -416.842730  32.284 -1565.572204 -1573.422969 -1581.719266 -1463.313337
125633  gdb_125634             Cc1c(c([nH]n1)O)CO       2.34454    1.561820    0.966920   1.7209   70.92 -0.2098  0.0422  0.2520  1180.3029  0.136960 -455.169159 -455.160390 -455.159445 -455.202582  32.456 -1654.261189 -1663.867096 -1673.349385 -1538.478248
125634  gdb_125635               CC1=NNC(O)=CC1=N       3.20928    1.367990    0.965640   4.5119   78.48 -0.2039 -0.0217  0.1822  1164.9099  0.124963 -434.082164 -434.073771 -434.072826 -434.114855  31.752 -1587.742725 -1596.696023 -1605.585315 -1478.133845
125635  gdb_125636               CC1=NNC(O)=NC1=N       3.24265    1.440470    1.003500   3.1881   72.79 -0.2272 -0.0338  0.1933  1114.9760  0.114375 -450.160261 -450.152353 -450.151409 -450.192735  29.826 -1488.145124 -1496.513584 -1504.810508 -1384.777449
125636  gdb_125637               CC1=NNC(OC=N)=C1       5.27889    0.871610    0.760080   2.2338   75.67 -0.2331 -0.0027  0.2303  1451.2597  0.124735 -434.085282 -434.076655 -434.075711 -434.119420  30.625 -1589.699298 -1598.505759 -1607.395679 -1480.998424
125637  gdb_125638              Cc1cc([nH]n1)OC=O       5.37244    0.860280    0.759680   1.6363   70.35 -0.2472 -0.0210  0.2262  1427.6949  0.112426 -453.986817 -453.978381 -453.977437 -454.020742  29.624 -1540.182562 -1548.220325 -1556.517249 -1438.085593
125638  gdb_125639            Cc1c2c([nH]n1)CC=C2       3.31970    1.558990    1.074930   2.2130   81.54 -0.2007  0.0000  0.2008  1094.4669  0.138745 -380.904065 -380.896596 -380.895652 -380.935898  29.004 -1761.264023 -1771.686948 -1781.169864 -1644.995391
125639  gdb_125640            Cc1c2cc[nH]c2[nH]n1       3.44644    1.592610    1.096660   3.4572   77.16 -0.1938  0.0300  0.2239  1055.2608  0.127017 -396.963173 -396.955297 -396.954353 -396.995382  29.566 -1649.750654 -1659.029002 -1667.918922 -1540.095339
125640  gdb_125641               Cc1c2ccoc2[nH]n1       3.53273    1.593160    1.105530   1.4118   72.71 -0.2126  0.0133  0.2259  1034.4648  0.115114 -416.831141 -416.823943 -416.822998 -416.862685  27.540 -1579.170324 -1587.985571 -1596.281867 -1475.835280
125641  gdb_125642            Cc1c2cn[nH]c2[nH]n1       3.52447    1.585710    1.101130   2.0277   72.68 -0.2227  0.0066  0.2293  1033.6961  0.115913 -413.001590 -412.994063 -412.993119 -413.033465  28.023 -1525.253496 -1533.861664 -1542.158588 -1421.765967
125642  gdb_125643            Cc1c2c([nH]n1)C=CC2       3.31653    1.565760    1.077760   2.1148   82.07 -0.2049 -0.0132  0.1917  1089.2786  0.138716 -380.905741 -380.898284 -380.897340 -380.937547  28.992 -1762.315728 -1772.746183 -1782.229099 -1646.030153
125643  gdb_125644             Cc1c2c([nH]n1)CCC2       3.09810    1.487530    1.034600   2.3342   82.30 -0.2170  0.0329  0.2500  1164.0668  0.162751 -382.111442 -382.103455 -382.102511 -382.143996  30.471 -1891.052337 -1902.927318 -1913.596226 -1761.865177
125644  gdb_125645             Cc1c2c([nH]n1)NCC2       3.20225    1.504440    1.048240   2.9923   78.99 -0.1869  0.0468  0.2337  1131.4897  0.151302 -398.148349 -398.140415 -398.139470 -398.180768  30.155 -1765.607641 -1776.626699 -1786.701983 -1642.713140
125645  gdb_125646             Cc1c2c([nH]n1)OCC2       3.26467    1.511880    1.054490   2.3564   74.49 -0.1996  0.0454  0.2450  1109.9315  0.138522 -418.025034 -418.017110 -418.016166 -418.057922  29.240 -1700.497307 -1710.634087 -1720.117003 -1584.634673
125646  gdb_125647             Cc1c2c([nH]n1)COC2       3.23903    1.488440    1.039700   1.0727   75.06 -0.2263  0.0230  0.2494  1117.1605  0.138429 -418.021441 -418.013531 -418.012587 -418.054275  28.960 -1698.242667 -1708.388232 -1717.871148 -1582.346147
125647  gdb_125648          Cc1c2c([nH]cn2)[nH]n1       3.44457    1.650180    1.123440   4.6309   73.12 -0.2132  0.0158  0.2290  1019.6027  0.115764 -413.017915 -413.010369 -413.009424 -413.049893  28.067 -1535.497580 -1544.093826 -1552.390123 -1432.074684
125648  gdb_125649          Cc1c2c([nH]n1)[nH]nn2       3.49853    1.645550    1.126960   4.0952   69.49 -0.2447 -0.0184  0.2264  1000.1921  0.103589 -429.033123 -429.025828 -429.024884 -429.064817  27.091 -1396.436566 -1404.301136 -1412.005064 -1299.212831
125649  gdb_125650          Cc1c2c(cc[nH]2)[nH]n1       3.38149    1.623990    1.104630   2.4645   78.02 -0.1980  0.0170  0.2150  1049.5313  0.127651 -396.966925 -396.959354 -396.958410 -396.998692  29.109 -1652.105068 -1661.574806 -1670.464726 -1542.172393
125650  gdb_125651          Cc1c2c([nH]n1)nc[nH]2       3.51024    1.628920    1.120360   3.0551   73.42 -0.2165  0.0030  0.2195  1021.4618  0.116540 -413.024792 -413.017590 -413.016646 -413.056306  27.466 -1539.812960 -1548.625069 -1556.921993 -1436.098900
125651  gdb_125652             Cc1c2c([nH]n1)CCN2       3.12472    1.534360    1.055890   2.8651   79.03 -0.1900  0.0303  0.2203  1127.5879  0.151270 -398.144416 -398.136477 -398.135533 -398.176954  30.038 -1763.139648 -1774.155568 -1784.231480 -1640.319821
125652  gdb_125653          Cc1c2c(cn[nH]2)[nH]n1       3.45863    1.617330    1.109610   0.4244   73.50 -0.2180 -0.0080  0.2100  1027.6727  0.116357 -413.002543 -412.995223 -412.994279 -413.034168  27.678 -1525.851512 -1534.589575 -1542.886499 -1422.207105
125653  gdb_125654             Cc1c2c(cco2)[nH]n1       3.38057    1.660670    1.121360   2.1408   73.77 -0.2154 -0.0020  0.2134  1023.7660  0.115432 -416.832686 -416.825536 -416.824592 -416.864265  27.304 -1580.139826 -1588.985192 -1597.282116 -1476.826744
125654  gdb_125655             Cc1c2c([nH]n1)nco2       3.50860    1.661330    1.135420   0.7203   69.30 -0.2337 -0.0189  0.2148   997.3688  0.104080 -432.890040 -432.883131 -432.882186 -432.921461  25.950 -1467.525805 -1475.633222 -1483.336522 -1370.490951
125655  gdb_125656             Cc1c2c([nH]n1)CCO2       3.14802    1.567390    1.069680   3.1141   75.44 -0.1961  0.0255  0.2216  1101.1881  0.138509 -418.019902 -418.012018 -418.011074 -418.052547  29.219 -1697.276931 -1707.438811 -1716.921727 -1581.261812
125656  gdb_125657             Cc1c2c([nH]n1)OCO2       3.32980    1.585800    1.092790   1.9116   67.63 -0.1942  0.0320  0.2262  1047.0968  0.114236 -453.928674 -453.921051 -453.920107 -453.960916  27.992 -1503.697307 -1512.245234 -1520.542158 -1400.544240
125657  gdb_125658             Cc1c2c(cno2)[nH]n1       3.44199    1.649270    1.122770   2.6557   69.95 -0.2456 -0.0340  0.2115  1005.3661  0.103382 -432.851509 -432.844492 -432.843547 -432.883037  26.315 -1443.347256 -1451.386901 -1459.090202 -1346.379545
125658  gdb_125659             Cc1c2c([nH]n1)nno2       3.54616    1.650640    1.134280   2.5570   66.85 -0.2581 -0.0633  0.1948   981.6803  0.090610 -448.890554 -448.883542 -448.882598 -448.922056  26.009 -1319.244174 -1326.397776 -1333.508708 -1228.637522
125659  gdb_125660               Cc1n[nH]c2n1ccn2       3.46568    1.738390    1.166110   2.4239   72.82 -0.2059  0.0065  0.2124   989.3504  0.115811 -413.026554 -413.019380 -413.018435 -413.058012  27.240 -1540.918631 -1549.748310 -1558.044606 -1437.169430
125660  gdb_125661               Cc1n[nH]c2n1ncn2       3.46152    1.799770    1.192880   1.9275   68.39 -0.2386 -0.0059  0.2327   957.0968  0.104641 -429.070981 -429.064078 -429.063134 -429.102330  25.679 -1420.192802 -1428.303355 -1436.007283 -1322.752576
125661  gdb_125662               Cc1n[nH]c2n1cnn2       3.51768    1.730020    1.168130   4.6024   68.44 -0.2266 -0.0152  0.2114   970.9497  0.103677 -429.055421 -429.048358 -429.047414 -429.086880  26.295 -1410.428761 -1418.438914 -1426.142842 -1313.057562
125662  gdb_125663               Cc1n[nH]c2n1nnn2       3.51010    1.785490    1.192260   4.7655   64.78 -0.2570 -0.0353  0.2218   941.6753  0.091629 -445.079639 -445.072800 -445.071855 -445.110954  25.158 -1277.021603 -1284.283137 -1291.393442 -1185.937417
125663  gdb_125664               CC1=NNC=C(N)C1=N       2.42771    1.776740    1.034590   4.8047   83.43 -0.1848 -0.0142  0.1706  1117.2772  0.138221 -414.202342 -414.193986 -414.193042 -414.234836  32.414 -1650.884563 -1660.749632 -1670.232548 -1534.414500
125664  gdb_125665            Cc1c(=O)c(c[nH]n1)N       2.43226    1.814740    1.046920   4.6648   78.59 -0.1964 -0.0274  0.1690  1090.6749  0.126048 -434.108039 -434.099839 -434.098895 -434.140505  31.353 -1603.979520 -1613.053928 -1621.943848 -1494.229451
125665  gdb_125666               CC1=NNC=C(O)C1=N       2.44037    1.781540    1.036270   5.3425   78.83 -0.1914 -0.0169  0.1745  1096.2756  0.125493 -434.078818 -434.070547 -434.069603 -434.111305  31.585 -1585.643079 -1594.672934 -1603.562854 -1475.906188
125666  gdb_125667            Cc1c(c[nH]n1)C(=O)N       2.72119    1.499000    0.980550   4.8026   72.76 -0.2464 -0.0125  0.2339  1145.2485  0.126001 -434.132711 -434.124214 -434.123270 -434.166207  31.259 -1619.461422 -1628.349459 -1637.239379 -1510.357687
125667  gdb_125668             Cc1c(c[nH]n1)C2CC2       2.95245    1.263790    0.957400   1.9017   82.49 -0.2152  0.0280  0.2432  1256.2817  0.160806 -382.087056 -382.078424 -382.077480 -382.122001  32.059 -1875.749903 -1887.220140 -1897.889048 -1748.063116
125668  gdb_125669                CC1=NNC=C1C1CN1       2.90528    1.349420    0.976210   1.4791   77.79 -0.2328  0.0219  0.2547  1198.9827  0.149792 -398.126463 -398.118006 -398.117062 -398.160587  30.946 -1751.873979 -1762.564849 -1772.640761 -1630.049381
125669  gdb_125670                CC1=NNC=C1C1CO1       3.00935    1.290380    0.963530   1.1055   75.14 -0.2310  0.0218  0.2528  1203.7033  0.136999 -418.010177 -418.001903 -418.000959 -418.043780  30.149 -1691.174406 -1701.091558 -1710.574474 -1575.760440
125670  gdb_125671              Cc1c(c[nH]n1)CC#C       2.93509    1.223160    0.972840   2.0684   79.52 -0.2360  0.0249  0.2609  1220.8882  0.135825 -380.865546 -380.856625 -380.855681 -380.899793  32.606 -1737.093004 -1746.604786 -1756.087702 -1622.339178
125671  gdb_125672              Cc1c(c[nH]n1)CC#N       2.96290    1.229310    0.973340   4.6400   74.62 -0.2529  0.0102  0.2631  1193.3172  0.125639 -396.974165 -396.965641 -396.964697 -397.008350  30.414 -1656.648233 -1665.519955 -1674.409875 -1548.232875
125672  gdb_125673              Cc1c(c[nH]n1)CC=O       2.99730    1.196460    0.934330   3.8908   75.61 -0.2353 -0.0236  0.2117  1231.7765  0.135906 -418.045877 -418.037008 -418.036064 -418.080691  31.305 -1713.576477 -1723.120261 -1732.603177 -1598.922425
125673  gdb_125674               Cc1c(c[nH]n1)CCO       3.08866    0.986460    0.796870   2.1230   77.89 -0.2307  0.0289  0.2596  1430.2644  0.159842 -419.231527 -419.222029 -419.221085 -419.266775  33.884 -1829.730903 -1840.657089 -1851.325998 -1701.978228
125674  gdb_125675             Cc1c(c[nH]n1)N2CC2       2.92019    1.438340    1.016540   2.5060   79.06 -0.2002  0.0312  0.2315  1164.3987  0.149060 -398.119628 -398.111242 -398.110297 -398.152981  31.194 -1747.584955 -1758.320379 -1768.395663 -1625.276548
125675  gdb_125676              Cc1c(c[nH]n1)NC=N       3.08501    1.266350    0.902870   1.9670   79.18 -0.1961  0.0232  0.2192  1247.6766  0.138058 -414.217020 -414.208353 -414.207409 -414.250617  31.805 -1660.095140 -1669.765053 -1679.247969 -1544.317219
125676  gdb_125677              Cc1c(c[nH]n1)NC=O       3.10538    1.269480    0.906210   1.7745   74.28 -0.2144  0.0073  0.2217  1220.9469  0.125857 -434.119352 -434.110942 -434.109998 -434.152844  30.465 -1611.078529 -1620.021160 -1628.911080 -1501.972284
125677  gdb_125678                 CC1=NNC=C1OC=N       3.27336    1.130510    0.864190   3.7233   74.51 -0.2334  0.0127  0.2461  1290.1533  0.124788 -434.081554 -434.072877 -434.071933 -434.116032  30.601 -1587.359944 -1596.135030 -1605.024950 -1478.872423
125678  gdb_125679              Cc1c(c[nH]n1)OC=O       3.24908    1.131910    0.871460   3.6893   69.17 -0.2498 -0.0043  0.2455  1258.0558  0.112504 -453.984640 -453.976139 -453.975195 -454.019078  29.565 -1538.816475 -1546.813450 -1555.110374 -1437.041418
125679  gdb_125680               CC1=NNN=C(C)C1=N       2.49817    1.748380    1.041700   1.9533   81.86 -0.2148 -0.0356  0.1792  1122.7463  0.137000 -414.189033 -414.180623 -414.179679 -414.221857  31.714 -1642.533045 -1652.364229 -1661.847145 -1526.270060
125680  gdb_125681               CC1=NNN=C(N)C1=N       2.51222    1.790440    1.054530   2.7463   79.68 -0.2004 -0.0336  0.1668  1085.9886  0.126483 -430.243031 -430.234865 -430.233920 -430.275462  31.356 -1527.813105 -1536.908220 -1545.797513 -1417.680883
125681  gdb_125682            Cc1c(n[nH]n1)C(=N)N       2.68740    1.570190    0.998180   2.6720   73.71 -0.2351 -0.0198  0.2153  1130.4969  0.126589 -430.273910 -430.265453 -430.264509 -430.307213  31.180 -1547.189955 -1556.102466 -1564.992386 -1437.604921
125682  gdb_125683            Cc1c(n[nH]n1)C(=O)N       2.72541    1.565300    1.000340   3.1469   68.48 -0.2548 -0.0299  0.2249  1109.9954  0.114058 -450.179069 -450.170421 -450.169476 -450.213032  30.435 -1499.947313 -1507.851416 -1516.147713 -1397.513999
125683  gdb_125684             Cc1c(n[nH]n1)C2CC2       3.01509    1.300820    0.984870   0.6368   78.78 -0.2328  0.0034  0.2363  1217.0128  0.149534 -398.133918 -398.125515 -398.124571 -398.167944  30.720 -1756.552058 -1767.276815 -1777.352727 -1634.665965
125684  gdb_125685                CC1=NNN=C1C1CN1       3.05594    1.316580    0.990490   1.4406   75.10 -0.2311 -0.0069  0.2242  1185.8799  0.138599 -414.173924 -414.165742 -414.164798 -414.207550  29.597 -1633.052012 -1643.026267 -1652.509183 -1517.292289
125685  gdb_125686                CC1=NNN=C1C1CO1       3.15600    1.397770    1.041850   1.4542   70.86 -0.2500 -0.0051  0.2449  1112.5976  0.125600 -434.053469 -434.045426 -434.044482 -434.086767  28.939 -1569.736354 -1578.909280 -1587.799200 -1460.508372
125686  gdb_125687              Cc1c(n[nH]n1)CC#C       2.98336    1.262730    0.984600   0.4071   75.31 -0.2529 -0.0005  0.2524  1186.9182  0.124389 -396.910168 -396.901458 -396.900513 -396.944238  31.329 -1616.489539 -1625.244545 -1634.133837 -1508.002018
125687  gdb_125688              Cc1c(n[nH]n1)CC=O       2.97952    1.227400    0.948800   2.0309   71.38 -0.2488 -0.0342  0.2146  1202.1127  0.124410 -434.090081 -434.081360 -434.080416 -434.125024  30.066 -1592.710713 -1601.458189 -1610.348109 -1484.514984
125688  gdb_125689               Cc1c(n[nH]n1)CCO       3.06870    1.004620    0.807590   0.9947   73.85 -0.2472  0.0008  0.2480  1401.6812  0.148596 -435.276893 -435.267641 -435.266697 -435.312032  32.564 -1709.594305 -1719.785678 -1729.861590 -1588.150605
125689  gdb_125690             Cc1c(n[nH]n1)N2CC2       2.95431    1.464500    1.038770   1.2991   75.26 -0.2192  0.0069  0.2262  1135.9523  0.137621 -414.167697 -414.159421 -414.158476 -414.201479  29.914 -1629.144513 -1639.059783 -1648.542072 -1513.482682
125690  gdb_125691              Cc1c(n[nH]n1)N=CN       3.38753    1.094410    0.834110   3.1702   79.28 -0.2055 -0.0072  0.1983  1326.7281  0.125702 -430.268978 -430.260025 -430.259081 -430.303612  31.491 -1544.095081 -1552.696347 -1561.586267 -1435.345261
125691  gdb_125692              Cc1c(n[nH]n1)NC=N       3.18580    1.256660    0.906280   3.0117   75.81 -0.2122  0.0031  0.2153  1233.6199  0.126007 -430.253777 -430.245048 -430.244103 -430.288501  30.795 -1534.556317 -1543.298145 -1552.187437 -1425.862973
125692  gdb_125693              Cc1c(n[nH]n1)NC=O       3.07371    1.401950    1.017600   2.9693   69.38 -0.2388 -0.0124  0.2264  1109.9885  0.114466 -450.161739 -450.153578 -450.152634 -450.195030  29.134 -1489.072582 -1497.282282 -1505.579206 -1386.217582
125693  gdb_125694                 CC1=NNN=C1OC=N       3.39153    1.152070    0.867570   2.4917   71.02 -0.2424 -0.0145  0.2279  1265.8838  0.113305 -450.129683 -450.121094 -450.120150 -450.164342  29.459 -1468.957153 -1476.898280 -1485.195204 -1366.960586
125694  gdb_125695              Cc1c(n[nH]n1)OC=O       3.37014    1.147500    0.871480   3.2090   65.67 -0.2604 -0.0225  0.2379  1238.4089  0.101033 -470.030857 -470.022528 -470.021584 -470.064999  28.403 -1419.213887 -1426.429613 -1434.133541 -1323.630462
125695  gdb_125696               Cc1cc(on1)C(=N)N       4.48920    1.052640    0.857740   1.2281   76.14 -0.2399 -0.0383  0.2016  1309.0124  0.124681 -434.081501 -434.072940 -434.071996 -434.114983  31.516 -1587.326686 -1596.174563 -1605.064483 -1478.214166
125696  gdb_125697               Cc1cc(on1)C(=O)N       4.55882    1.043590    0.853700   0.8648   70.70 -0.2648 -0.0484  0.2164  1292.7271  0.112317 -453.985994 -453.977392 -453.976448 -454.019692  30.668 -1539.666123 -1547.599719 -1555.896643 -1437.426709
125697  gdb_125698                Cc1cc(on1)C2CC2       5.65809    0.944560    0.869220   2.9062   81.50 -0.2343  0.0003  0.2346  1371.3704  0.147979 -401.947126 -401.938824 -401.937880 -401.980587  30.843 -1800.213507 -1811.002269 -1821.078181 -1678.333061
125698  gdb_125699              CC1=NOC(=C1)C1CN1       5.79878    0.951130    0.872640   2.4859   77.92 -0.2377 -0.0128  0.2250  1339.3316  0.136903 -417.985700 -417.977570 -417.976626 -418.018989  29.790 -1675.814868 -1685.822381 -1695.305297 -1560.203865
125699  gdb_125700              CC1=NOC(=C1)C1CO1       5.91442    0.943680    0.864330   3.4100   73.85 -0.2542 -0.0198  0.2344  1330.8142  0.123865 -437.863047 -437.854973 -437.854029 -437.896467  29.086 -1611.119945 -1620.274046 -1629.163966 -1502.328710
125700  gdb_125701                Cc1cc(on1)N2CC2       5.10464    1.022100    0.890940   3.5445   77.96 -0.2195  0.0099  0.2293  1307.8351  0.136145 -417.980467 -417.972285 -417.971341 -418.013913  29.960 -1672.531113 -1682.505996 -1691.988912 -1557.018629
125701  gdb_125702                 Cc1cc(on1)N=CN       7.32042    0.810140    0.732790   3.8866   83.95 -0.2077 -0.0215  0.1861  1507.2898  0.123996 -434.084638 -434.075651 -434.074707 -434.118849  31.754 -1589.295182 -1597.875740 -1606.765660 -1480.640116
125702  gdb_125703             CC1=NOC(=N)C(=N)N1       3.13238    1.464480    1.004200   3.2727   73.99 -0.2427 -0.0443  0.1983  1122.7841  0.113370 -450.121909 -450.113851 -450.112907 -450.154817  29.891 -1464.078898 -1472.353232 -1480.650156 -1360.983562
125703  gdb_125704             CC1=NOC(=N)C(=N)O1       3.08982    1.512910    1.022090   3.8906   70.16 -0.2642 -0.0580  0.2062  1094.6890  0.099743 -469.981792 -469.973749 -469.972805 -470.015302  29.010 -1388.425158 -1395.820352 -1403.524280 -1292.445147
125704  gdb_125705             CC1=NOC(=N)C(=O)N1       3.09119    1.471490    1.003190   4.8315   69.58 -0.2538 -0.0575  0.1963  1107.5463  0.100670 -470.013133 -470.005166 -470.004222 -470.046135  29.079 -1408.091918 -1415.534802 -1423.238730 -1311.793132
125705  gdb_125706             CC1=NOC(=N)C(=O)O1       3.11846    1.515650    1.026450   3.4460   65.26 -0.2753 -0.0763  0.1990  1075.3812  0.087568 -489.880720 -489.872847 -489.871902 -489.913938  28.110 -1337.272507 -1343.885825 -1350.996129 -1247.846827
125706  gdb_125707               CC1=CC(C)=NOC1=N       3.02019    1.391150    0.963730   3.4860   81.92 -0.2325 -0.0629  0.1696  1205.8379  0.135110 -418.011759 -418.003190 -418.002245 -418.044900  31.915 -1692.167125 -1701.899162 -1711.381450 -1576.463250
125707  gdb_125708             CC1=NOC(=N)C(C)=N1       3.01068    1.464790    0.997430   1.5598   77.43 -0.2511 -0.0811  0.1700  1158.2046  0.123003 -434.062822 -434.054331 -434.053387 -434.096099  31.130 -1575.605446 -1584.497248 -1593.387168 -1466.364286
125708  gdb_125709             CC1=NOC(=N)C(N)=C1       3.17561    1.399310    0.977350   3.9375   80.06 -0.2116 -0.0407  0.1709  1165.2240  0.124265 -434.072055 -434.063557 -434.062613 -434.104966  31.990 -1581.399236 -1590.286646 -1599.176566 -1471.928409
125709  gdb_125710             CC1=NOC(=N)C(N)=N1       3.17635    1.472970    1.012630   2.7196   74.78 -0.2339 -0.0542  0.1796  1117.7960  0.112958 -450.133945 -450.125774 -450.124830 -450.166585  30.670 -1471.631597 -1479.835022 -1488.131946 -1368.368088
125710  gdb_125711             CC1=NOC(=N)C(O)=C1       3.24452    1.400020    0.983990   1.8024   74.85 -0.2338 -0.0565  0.1773  1141.1808  0.112648 -453.950298 -453.942512 -453.941568 -453.982543  29.597 -1517.266561 -1525.712205 -1534.009129 -1414.115377
125711  gdb_125712             CC1=NOC(=N)C(O)=N1       3.10585    1.487340    1.012020   2.6781   70.48 -0.2486 -0.0713  0.1773  1101.9121  0.100677 -470.000557 -469.992763 -469.991819 -470.033144  28.906 -1400.200365 -1407.751808 -1415.455736 -1303.641162
125712  gdb_125713               CC1=NOC(=N)C=C1N       3.08447    1.415060    0.976650   5.5380   79.54 -0.2123 -0.0517  0.1606  1160.7475  0.124480 -434.061664 -434.053429 -434.052485 -434.094177  31.789 -1574.878790 -1583.931235 -1592.821155 -1465.158214
125713  gdb_125714               CC1=NOC(=N)N1C=O       2.32977    1.842680    1.035570   4.1726   67.34 -0.2486 -0.0473  0.2014  1068.7602  0.100217 -470.016056 -470.008095 -470.007151 -470.048773  28.747 -1409.926127 -1417.372776 -1425.076704 -1313.448501
125714  gdb_125715               CC1=NOC(=N)N=C1C       2.99597    1.467880    0.997350   4.7099   77.44 -0.2479 -0.0853  0.1627  1153.0820  0.122986 -434.056516 -434.048059 -434.047115 -434.090499  31.046 -1571.648374 -1580.561512 -1589.451432 -1462.850236
125715  gdb_125716               CC1=NOC(=N)N=C1N       3.11697    1.479740    1.009910   6.2461   74.77 -0.2305 -0.0658  0.1647  1116.3409  0.112410 -450.121996 -450.113660 -450.112716 -450.155026  31.074 -1464.133492 -1472.233378 -1480.530302 -1361.114712
125716  gdb_125717               CC1=NOC(=N)NC1=N       3.19107    1.455660    1.005830   1.5293   74.42 -0.2542 -0.0609  0.1933  1118.1563  0.113069 -450.122367 -450.114326 -450.113382 -450.155222  29.996 -1464.366298 -1472.651299 -1480.948223 -1361.237703
125717  gdb_125718               CC1=NOC(=N)NC1=O       3.19826    1.462860    1.009980   1.0189   68.98 -0.2653 -0.0752  0.1901  1098.1738  0.100786 -470.023221 -470.015301 -470.014357 -470.056022  29.024 -1414.422229 -1421.894606 -1429.598534 -1317.997313
125718  gdb_125719               CC1=NOC(=N)OC1=O       3.23726    1.497810    1.030520   2.9743   65.21 -0.2844 -0.0942  0.1902  1069.3920  0.087475 -489.885193 -489.877291 -489.876347 -489.918645  28.132 -1340.079355 -1346.674475 -1353.785407 -1250.800512
125719  gdb_125720               Cc1nc(on1)C(=N)N       4.26195    1.126100    0.896720   4.2428   71.09 -0.2541 -0.0524  0.2017  1246.4296  0.113176 -450.144625 -450.136275 -450.135331 -450.177910  30.314 -1478.333393 -1486.424494 -1494.721418 -1375.474628
125720  gdb_125721               Cc1nc(on1)C(=O)N       4.37247    1.109910    0.890110   4.5550   65.54 -0.2752 -0.0628  0.2124  1233.0349  0.100905 -470.047571 -470.039242 -470.038298 -470.081041  29.408 -1429.702073 -1436.917799 -1444.621727 -1333.696961
125721  gdb_125722                Cc1nc(on1)C2CC2       5.63293    0.982610    0.900530   1.8143   76.52 -0.2609 -0.0128  0.2481  1318.6245  0.136577 -418.015438 -418.007335 -418.006391 -418.048705  29.669 -1694.475730 -1704.500187 -1713.983103 -1578.850922
125722  gdb_125723              CC1=NOC(=N1)C1CN1       5.77220    0.989710    0.904180   1.0788   73.07 -0.2574 -0.0263  0.2311  1287.1421  0.125383 -434.052574 -434.044626 -434.043682 -434.085723  28.662 -1569.174733 -1578.407273 -1587.297193 -1459.853253
125723  gdb_125724              CC1=NOC(=N1)C1CO1       5.90660    0.982060    0.896780   2.1974   68.97 -0.2777 -0.0333  0.2444  1277.5948  0.112358 -453.929392 -453.921504 -453.920560 -453.962641  27.952 -1504.147858 -1512.529496 -1520.826420 -1401.626693
125724  gdb_125725                Cc1nc(on1)N2CC2       4.89153    1.085120    0.930290   2.7610   73.07 -0.2445 -0.0021  0.2423  1248.2359  0.124892 -434.050395 -434.042422 -434.041478 -434.083616  28.697 -1567.807391 -1577.024243 -1585.914163 -1458.531091
125725  gdb_125726             CC1=NOC(=O)C(=N)N1       3.17269    1.461570    1.006930   4.9651   68.75 -0.2563 -0.0597  0.1966  1103.0172  0.101186 -470.020320 -470.012446 -470.011502 -470.052966  28.915 -1412.601825 -1420.103068 -1427.806996 -1316.079646
125726  gdb_125727             CC1=NOC(=O)C(=N)O1       3.19027    1.506490    1.029840   3.1059   64.07 -0.2856 -0.0774  0.2082  1070.7608  0.088127 -489.884649 -489.876900 -489.875955 -489.917393  27.852 -1339.737990 -1346.429119 -1353.539423 -1250.014871
125727  gdb_125728           Cc1[nH]c(=O)c(=O)on1       3.11846    1.469350    1.005050   6.3533   64.13 -0.2736 -0.0726  0.2010  1088.7899  0.088541 -489.911080 -489.903302 -489.902358 -489.943747  28.135 -1356.323680 -1362.996611 -1370.107543 -1266.552243
125728  gdb_125729              Cc1noc(=O)c(=O)o1       3.14474    1.512310    1.027750   4.5837   59.85 -0.2957 -0.0930  0.2026  1057.3321  0.075400 -509.777036 -509.769326 -509.768381 -509.809885  27.245 -1284.480803 -1290.307851 -1296.825160 -1201.561136
125729  gdb_125730                 Cc1cc(noc1=O)C       3.05755    1.389910    0.966920   5.3391   76.04 -0.2592 -0.0747  0.1844  1185.5194  0.122882 -437.912525 -437.904081 -437.903137 -437.945600  30.952 -1642.167835 -1651.089758 -1659.979678 -1533.160109
125730  gdb_125731               Cc1c(=O)onc(n1)C       3.04544    1.463240    1.000510   3.4849   71.79 -0.2588 -0.0948  0.1641  1138.3206  0.110764 -453.961210 -453.952853 -453.951909 -453.994344  30.202 -1524.113939 -1532.201275 -1540.498199 -1421.520611
125731  gdb_125732               Cc1cc(c(=O)on1)N       3.21596    1.399070    0.981000   5.7194   74.34 -0.2283 -0.0530  0.1752  1144.5248  0.112072 -453.972024 -453.963672 -453.962728 -454.004824  31.002 -1530.899822 -1538.990295 -1547.287219 -1428.096905
125732  gdb_125733               Cc1nc(c(=O)on1)N       3.21177    1.472210    1.015840   4.2485   69.23 -0.2516 -0.0681  0.1835  1097.7446  0.100775 -470.031832 -470.023821 -470.022877 -470.064306  29.714 -1419.825709 -1427.240983 -1434.944911 -1323.195598
125733  gdb_125734               Cc1cc(c(=O)on1)O       3.26673    1.402350    0.987190   3.8752   69.09 -0.2550 -0.0707  0.1843  1121.2147  0.100527 -473.848366 -473.840731 -473.839787 -473.880518  28.595 -1465.574252 -1473.226097 -1480.930025 -1369.102274
125734  gdb_125735               Cc1nc(c(=O)on1)O       3.27246    1.473830    1.022610   1.8697   64.25 -0.2762 -0.0887  0.1875  1075.6186  0.088861 -489.903197 -489.895716 -489.894772 -489.935281  27.590 -1351.377027 -1358.236328 -1365.347260 -1261.239752
125735  gdb_125736               Cc1c(cc(=O)on1)N       3.10875    1.413820    0.978220   7.5216   73.22 -0.2388 -0.0602  0.1787  1138.2668  0.112287 -453.965865 -453.957763 -453.956819 -453.998251  30.889 -1527.034994 -1535.282345 -1543.579269 -1423.972288
125736  gdb_125737                Cc1noc(=O)n1C=O       2.36205    1.842300    1.041780   5.7855   61.83 -0.2783 -0.0598  0.2185  1048.2507  0.088200 -489.921425 -489.913601 -489.912657 -489.954097  27.651 -1362.815261 -1369.459326 -1376.570258 -1273.046961
125737  gdb_125738               Cc1c(noc(=O)n1)C       3.02167    1.466440    0.999520   6.3404   71.11 -0.2683 -0.0973  0.1710  1131.2289  0.110886 -453.959165 -453.950901 -453.949957 -453.992500  30.031 -1522.830684 -1530.976378 -1539.273302 -1420.363484
125738  gdb_125739               Cc1c(nc(=O)on1)N       3.14085    1.479970    1.012350   7.9756   68.56 -0.2605 -0.0742  0.1862  1094.0715  0.100330 -470.027671 -470.019461 -470.018517 -470.060571  30.028 -1417.214644 -1424.505043 -1432.208971 -1320.851852
125739  gdb_125740               CC1=NOC(=O)NC1=N       3.20925    1.453260    1.006480   3.4549   68.52 -0.2837 -0.0692  0.2145  1097.4931  0.101121 -470.026814 -470.019020 -470.018076 -470.059376  28.771 -1416.676869 -1424.228312 -1431.932240 -1320.101978
125740  gdb_125741               CC1=NOC(=O)OC1=N       3.23072    1.490640    1.026460   3.3493   64.77 -0.3013 -0.0856  0.2157  1068.7976  0.087918 -489.894904 -489.887160 -489.886216 -489.927709  27.847 -1346.173095 -1352.867361 -1359.978293 -1256.488254
125741  gdb_125742                 Cc1c(noc1C#C)C       3.30422    1.275700    0.930990   3.2952   82.98 -0.2392 -0.0370  0.2022  1221.0030  0.122211 -400.730215 -400.721262 -400.720318 -400.763841  32.393 -1664.442522 -1673.045671 -1681.935591 -1556.036577
125742  gdb_125743               Cc1c(c(on1)C#C)N       3.42389    1.281200    0.938860   4.0508   80.98 -0.2117 -0.0308  0.1809  1192.1422  0.111387 -416.775770 -416.767019 -416.766074 -416.808976  32.263 -1544.424523 -1552.265248 -1560.561545 -1442.132399
125743  gdb_125744                 Cc1c(noc1C#N)C       3.29738    1.283180    0.934430   4.8891   76.25 -0.2740 -0.0620  0.2120  1193.3284  0.111876 -416.830955 -416.822368 -416.821424 -416.864399  30.313 -1579.053607 -1586.997244 -1595.294168 -1476.910830
125744  gdb_125745               Cc1c(c(on1)C#N)N       3.42482    1.287810    0.942240   5.6622   74.21 -0.2383 -0.0534  0.1849  1164.4671  0.101107 -432.877867 -432.869510 -432.868566 -432.910861  30.180 -1459.887138 -1467.085922 -1474.789850 -1363.839356
125745  gdb_125746               Cc1c(c(on1)C)C#C       1.97774    1.873370    0.973700   2.4475   80.70 -0.2348 -0.0183  0.2166  1175.6490  0.122022 -400.736812 -400.727726 -400.726782 -400.770797  32.623 -1668.582199 -1677.101889 -1685.991809 -1560.401530
125746  gdb_125747               Cc1c(c(on1)C)C#N       1.96670    1.901270    0.978470   1.6330   74.80 -0.2705 -0.0404  0.2301  1150.0415  0.111835 -416.841729 -416.833019 -416.832075 -416.875646  30.382 -1585.814389 -1593.680842 -1601.977766 -1483.968424
125747  gdb_125748                Cc1c(c(on1)C)CO       2.08430    1.612100    0.954240   1.9826   75.23 -0.2435 -0.0052  0.2383  1226.9371  0.146345 -439.093566 -439.084097 -439.083153 -439.128234  33.654 -1755.430072 -1765.485904 -1775.561816 -1634.051006
125748  gdb_125749                 Cc1c(noc1C=O)C       3.24544    1.239900    0.907250   5.4462   76.10 -0.2662 -0.0751  0.1910  1239.3248  0.122403 -437.904232 -437.895318 -437.894374 -437.938252  31.105 -1636.963903 -1645.590897 -1654.480817 -1528.549173
125749  gdb_125750               Cc1c(c(on1)C=O)N       3.38701    1.238520    0.912770   6.5196   74.71 -0.2353 -0.0660  0.1693  1211.1475  0.111690 -453.951427 -453.942837 -453.941892 -453.984658  30.956 -1517.975019 -1525.916145 -1534.212442 -1415.442558
125750  gdb_125751                 Cc1cc(on1)CC#C       4.01645    0.976020    0.792870   2.5980   76.81 -0.2528 -0.0055  0.2473  1394.4362  0.122618 -400.721527 -400.712795 -400.711851 -400.755802  31.497 -1658.990724 -1667.732552 -1676.622472 -1550.992032
125751  gdb_125752                 Cc1nc(on1)CC#C       5.11385    0.917060    0.859130   1.3865   72.80 -0.2762 -0.0217  0.2545  1348.7156  0.111239 -416.786847 -416.778293 -416.777349 -416.821277  30.295 -1551.375440 -1559.339785 -1567.636709 -1449.851387
125752  gdb_125753                 Cc1cc(on1)CC#N       4.05777    0.978120    0.795890   0.9998   72.02 -0.2696 -0.0214  0.2482  1362.4246  0.112294 -416.827465 -416.819092 -416.818148 -416.861619  29.434 -1576.863601 -1584.941524 -1593.238448 -1475.166355
125753  gdb_125754                 Cc1nc(on1)CC#N       5.12941    0.914450    0.860200   3.9572   68.02 -0.2992 -0.0399  0.2593  1321.9384  0.100886 -432.891503 -432.883319 -432.882375 -432.925731  28.254 -1468.443851 -1475.751193 -1483.455121 -1373.170415
125754  gdb_125755                 Cc1cc(on1)CC=O       4.89693    0.826910    0.772010   2.4064   73.76 -0.2515 -0.0397  0.2118  1466.1699  0.122562 -437.900488 -437.891738 -437.890794 -437.935539  30.359 -1634.614509 -1643.344415 -1652.234335 -1526.846741
125755  gdb_125756                 Cc1nc(on1)CC=O       4.60504    0.877820    0.784470   2.1735   68.75 -0.2683 -0.0452  0.2232  1413.5244  0.111009 -453.967067 -453.958477 -453.957533 -454.002172  29.246 -1527.789260 -1535.730386 -1544.027310 -1426.432751
125756  gdb_125757                  Cc1cc(on1)CCO       5.87007    0.741850    0.695380   2.4460   75.94 -0.2496 -0.0020  0.2476  1624.9448  0.146788 -439.088722 -439.079413 -439.078469 -439.123837  32.789 -1752.390419 -1762.546652 -1772.622564 -1631.291849
125757  gdb_125758                  Cc1nc(on1)CCO       4.62722    0.824690    0.709160   2.5187   70.79 -0.2757 -0.0143  0.2614  1548.4039  0.135144 -455.156653 -455.147482 -455.146538 -455.191985  31.712 -1646.413561 -1655.767210 -1665.250126 -1531.828535
125758  gdb_125759        CC1=NOC(C[NH3+])=C1[O-]       2.90613    0.942870    0.717740   1.5700   77.80 -0.2515 -0.0952  0.1563  1567.2332  0.130323 -455.126199 -455.114865 -455.113921 -455.164169  37.695 -1627.303402 -1635.299749 -1644.782665 -1514.373745
125759  gdb_125760                  Cc1c(noc1CO)C       2.92039    1.253640    0.918940   2.1582   75.29 -0.2434 -0.0063  0.2371  1268.8568  0.146382 -439.091780 -439.082327 -439.081383 -439.126356  33.649 -1754.309341 -1764.375213 -1774.451125 -1632.872544
125760  gdb_125761                Cc1c(c(on1)CO)N       2.99900    1.279860    0.934290   2.9489   72.48 -0.2085 -0.0026  0.2059  1230.3903  0.135850 -455.137117 -455.128019 -455.127075 -455.171014  33.148 -1634.154545 -1643.554003 -1653.036919 -1518.669044
125761  gdb_125762               Cc1c(c(on1)N)C#C       2.02452    1.883450    0.982310   3.0174   77.78 -0.2095  0.0063  0.2158  1141.7916  0.111273 -416.789253 -416.780454 -416.779510 -416.822477  32.656 -1552.885227 -1560.695832 -1568.992756 -1450.604398
125762  gdb_125763               Cc1c(c(on1)N)C#N       2.01850    1.907700    0.987190   2.6480   71.85 -0.2378 -0.0123  0.2255  1115.8583  0.101098 -432.895819 -432.887407 -432.886463 -432.928858  30.470 -1471.152180 -1478.316450 -1486.020378 -1375.132635
125763  gdb_125764               Cc1c(c(on1)N)C=O       2.43545    1.659360    0.993030   0.4308   71.79 -0.2292 -0.0352  0.1940  1121.6907  0.111795 -453.977536 -453.968887 -453.967943 -454.010960  30.952 -1534.358651 -1542.262755 -1550.559679 -1431.947300
125764  gdb_125765                Cc1c(c(on1)N)CO       2.20571    1.604630    0.969950   2.6546   72.15 -0.2102  0.0168  0.2270  1186.3147  0.135995 -455.147022 -455.138054 -455.137110 -455.180600  33.139 -1640.370022 -1649.851055 -1659.333971 -1524.684345
125765  gdb_125766               CC1=NOC(N)=CC1=N       3.21649    1.386370    0.975250   3.9187   79.08 -0.2138 -0.0337  0.1801  1164.0254  0.124480 -434.061197 -434.052869 -434.051924 -434.093844  31.806 -1574.585743 -1583.579830 -1592.469122 -1464.949253
125766  gdb_125767               Cc1c(=O)cc(on1)N       3.22829    1.392780    0.979360   4.0680   73.53 -0.2335 -0.0447  0.1888  1142.6088  0.111924 -453.958836 -453.950552 -453.949608 -453.991505  31.104 -1522.624233 -1530.757377 -1539.054301 -1419.739112
125767  gdb_125768               CC1=NOC(N)=NC1=N       3.24351    1.452930    1.009980   3.1369   73.59 -0.2413 -0.0431  0.1981  1117.3441  0.113020 -450.132796 -450.124574 -450.123630 -450.165556  30.755 -1470.910589 -1479.082011 -1487.378935 -1367.722381
125768  gdb_125769               Cc1c(=O)nc(on1)N       3.26886    1.458960    1.015150   3.8600   68.04 -0.2471 -0.0551  0.1920  1096.1808  0.100215 -470.028008 -470.019685 -470.018740 -470.061060  30.162 -1417.426114 -1424.645605 -1432.348906 -1321.158704
125769  gdb_125770                 Cc1nc(on1)N=CN       7.25113    0.844370    0.759860   4.6305   77.80 -0.2316 -0.0346  0.1970  1446.2199  0.112634 -450.151981 -450.143172 -450.142228 -450.186633  30.433 -1482.949349 -1490.752424 -1499.049348 -1380.948389
125770  gdb_125771                 Cc1cc(on1)NC=N       5.71516    0.946080    0.815830   5.3452   78.67 -0.2167 -0.0079  0.2087  1371.5605  0.124525 -434.066473 -434.057857 -434.056913 -434.100750  30.809 -1577.896481 -1586.709845 -1595.599765 -1469.282831
125771  gdb_125772                 Cc1nc(on1)NC=N       5.82972    0.980870    0.844000   4.0003   73.06 -0.2421 -0.0201  0.2221  1318.0505  0.113457 -450.139481 -450.131184 -450.130240 -450.173084  29.321 -1475.105487 -1483.229846 -1491.526770 -1372.446269
125772  gdb_125773                 Cc1cc(on1)NC=O       5.78183    0.947490    0.818220   5.9532   73.55 -0.2354 -0.0240  0.2114  1343.8861  0.112247 -453.967566 -453.959188 -453.958244 -454.001664  29.583 -1528.102387 -1536.176545 -1544.473469 -1426.113976
125773  gdb_125774                 Cc1nc(on1)NC=O       5.89574    0.982650    0.846700   4.2061   68.05 -0.2627 -0.0371  0.2256  1290.5715  0.101082 -470.039103 -470.031020 -470.030075 -470.072542  28.181 -1424.388327 -1431.758420 -1439.461720 -1328.363762
125774  gdb_125775        CC1=NOC([O-])=C1C[NH3+]       2.38462    1.565660    0.971660   6.0517   71.27 -0.2150  0.0217  0.2366  1182.1695  0.136887 -455.149434 -455.140924 -455.139980 -455.182597  31.544 -1641.883574 -1651.652006 -1661.134922 -1525.937481
125775  gdb_125776               CC1=NOC(O)=CC1=N       3.23095    1.388900    0.977140   2.0683   74.05 -0.2274 -0.0435  0.1839  1140.2252  0.112190 -453.939231 -453.931233 -453.930289 -453.971685  30.286 -1510.321919 -1518.634531 -1526.931455 -1407.301884
125776  gdb_125777               CC1=NOC(O)=NC1=N       3.26696    1.450770    1.010860   1.9998   68.82 -0.2586 -0.0556  0.2030  1096.2625  0.100881 -470.006335 -469.998543 -469.997599 -470.038842  28.941 -1403.826112 -1411.378810 -1419.082738 -1307.216709
125777  gdb_125778               Cc1c(=O)nc(on1)O       3.29568    1.455110    1.015710   3.7023   63.43 -0.2629 -0.0701  0.1928  1076.0240  0.088273 -489.899603 -489.891883 -489.890938 -489.932174  28.130 -1349.121760 -1355.831086 -1362.941390 -1259.290081
125778  gdb_125779               CC1=NOC(OC=N)=C1       7.28997    0.843310    0.760860   1.2520   73.74 -0.2439 -0.0193  0.2245  1440.1616  0.111648 -453.940109 -453.931633 -453.930689 -453.974517  29.556 -1510.872872 -1518.885534 -1527.182458 -1409.078990
125779  gdb_125780               CC1=NOC(OC=N)=N1       7.26333    0.877850    0.787020   1.7001   68.59 -0.2728 -0.0322  0.2406  1383.9779  0.100193 -470.006943 -469.998637 -469.997693 -470.041750  28.312 -1404.207637 -1411.437796 -1419.141724 -1309.041505
125780  gdb_125781                 Cc1cc(on1)OC=O       7.18415    0.838320    0.762530   3.2634   67.86 -0.2601 -0.0339  0.2263  1412.8484  0.099307 -473.840123 -473.831880 -473.830936 -473.873912  28.580 -1460.401696 -1467.672015 -1475.375943 -1364.956949
125781  gdb_125782                 Cc1nc(on1)OC=O       7.26513    0.871410    0.785460   2.2593   63.17 -0.2885 -0.0496  0.2389  1359.8263  0.087815 -489.905856 -489.897782 -489.896837 -489.939618  27.402 -1353.045573 -1359.532761 -1366.643066 -1263.961258
125782  gdb_125783               Cc1c2c(on1)CC=C2       3.35990    1.563810    1.081440   3.0232   77.17 -0.2178 -0.0174  0.2004  1076.7730  0.125563 -400.754850 -400.747606 -400.746661 -400.786466  28.001 -1679.901206 -1689.576768 -1698.466060 -1570.233968
125783  gdb_125784               Cc1c2cc[nH]c2on1       3.48970    1.601100    1.105080   3.2763   73.16 -0.2121  0.0073  0.2195  1036.6826  0.114740 -416.819196 -416.812025 -416.811081 -416.850627  27.770 -1571.674729 -1580.506918 -1588.803842 -1468.268776
125784  gdb_125785                  Cc1c2ccoc2on1       3.57961    1.603310    1.115010   3.5529   68.73 -0.2307 -0.0071  0.2236  1015.8099  0.102336 -436.683874 -436.677053 -436.676109 -436.715107  26.155 -1499.029895 -1507.193159 -1514.897087 -1402.237259
125785  gdb_125786                  Cc1c2cnoc2on1       3.62047    1.594300    1.114560   3.7478   65.17 -0.2653 -0.0350  0.2304   999.0787  0.090276 -452.705399 -452.698711 -452.697767 -452.736573  25.200 -1363.932855 -1371.290398 -1378.401330 -1273.480570
125786  gdb_125787               Cc1c2c(on1)C=CC2       3.36194    1.568830    1.084010   3.7097   78.03 -0.2214 -0.0331  0.1883  1072.1285  0.125673 -400.757441 -400.750234 -400.749290 -400.789024  27.873 -1681.527082 -1691.225861 -1700.115781 -1571.839136
125787  gdb_125788                Cc1c2c(on1)CCC2       3.13210    1.491130    1.039100   3.4158   78.42 -0.2343  0.0024  0.2367  1147.3394  0.149710 -401.963904 -401.956132 -401.955188 -401.996319  29.403 -1810.741853 -1821.863195 -1831.939107 -1688.205033
125788  gdb_125789                Cc1c2c(on1)NCC2       3.24146    1.512130    1.055740   3.9836   75.64 -0.2000  0.0184  0.2184  1112.7963  0.138356 -418.004454 -417.996802 -417.995858 -418.036613  29.036 -1687.583172 -1697.890634 -1707.373550 -1571.263083
125789  gdb_125790                Cc1c2c(on1)OCC2       3.30125    1.521220    1.062070   4.5125   70.94 -0.2163  0.0135  0.2298  1091.6911  0.125625 -437.879367 -437.871672 -437.870728 -437.912515  28.010 -1621.360892 -1630.752819 -1639.642739 -1512.398974
125790  gdb_125791                Cc1c2c(on1)COC2       3.27882    1.491810    1.045460   2.0248   71.33 -0.2428 -0.0093  0.2335  1099.9953  0.125389 -437.871792 -437.864153 -437.863209 -437.904297  27.883 -1616.607511 -1626.034579 -1634.924499 -1507.242105
125791  gdb_125792                Cc1c2c(ocn2)on1       3.56630    1.655530    1.138650   1.8338   64.94 -0.2493 -0.0231  0.2263   983.0871  0.090690 -452.736378 -452.729707 -452.728762 -452.767569  25.044 -1383.372456 -1390.740667 -1397.850971 -1292.930839
125792  gdb_125793               CC1=NOC2=C1N=NO2       2.05803    1.999940    1.020740   4.8438   69.71 -0.2533 -0.1000  0.1533  1053.6482  0.076389 -468.793386 -468.785685 -468.784741 -468.825983  27.193 -1270.541318 -1276.374014 -1282.891950 -1187.359352
125793  gdb_125794             Cc1c2c(cc[nH]2)on1       3.41867    1.630030    1.111400   4.8678   74.25 -0.2160 -0.0067  0.2092  1031.9990  0.114971 -416.818971 -416.811821 -416.810876 -416.850406  27.592 -1571.533540 -1580.378906 -1588.675203 -1468.130097
125794  gdb_125795             Cc1c2c(nc[nH]2)on1       3.55341    1.637530    1.128840   6.0734   69.62 -0.2328 -0.0206  0.2121  1003.4519  0.103682 -432.875078 -432.868216 -432.867272 -432.906335  26.096 -1458.137016 -1466.273925 -1473.977853 -1360.999250
125795  gdb_125796                Cc1c2c(on1)CCN2       3.17016    1.538320    1.061050   3.7202   75.47 -0.1991  0.0010  0.2001  1109.9662  0.138341 -417.995805 -417.988165 -417.987221 -418.028015  28.874 -1682.155846 -1692.470839 -1701.953755 -1565.867761
125796  gdb_125797             Cc1c2c(cn[nH]2)on1       3.49849    1.622100    1.115960   3.2878   69.62 -0.2485 -0.0316  0.2169  1010.7588  0.103625 -432.852499 -432.845603 -432.844659 -432.883785  26.176 -1443.968490 -1452.084064 -1459.787992 -1346.848922
125797  gdb_125798                Cc1c2c(cco2)on1       3.41543    1.665140    1.127240   2.8625   70.16 -0.2327 -0.0258  0.2069  1007.0776  0.102523 -436.682543 -436.675732 -436.674788 -436.713840  25.974 -1498.194680 -1506.364220 -1514.068148 -1401.442205
125798  gdb_125799                Cc1c2c(nco2)on1       3.55017    1.668260    1.143010   3.6462   65.65 -0.2513 -0.0423  0.2090   980.1865  0.091062 -452.738017 -452.731404 -452.730460 -452.769195  24.718 -1384.400943 -1391.805549 -1398.916481 -1293.951168
125799  gdb_125800                Cc1c2c(on1)CCO2       3.17435    1.570710    1.073060   3.0629   71.75 -0.2130 -0.0053  0.2077  1085.3939  0.125424 -437.869804 -437.862150 -437.861205 -437.902409  28.091 -1615.360023 -1624.777678 -1633.666971 -1506.057368
125800  gdb_125801                Cc1c2c(on1)OCO2       3.36211    1.593070    1.098770   3.1770   64.33 -0.2091 -0.0014  0.2076  1030.4016  0.101173 -473.779171 -473.771806 -473.770862 -473.811234  26.856 -1422.153767 -1429.975039 -1437.678967 -1325.625940
125801  gdb_125802                Cc1c2c(cno2)on1       3.48016    1.651810    1.128000   0.7446   66.21 -0.2667 -0.0573  0.2094   989.4132  0.090417 -452.699007 -452.692338 -452.691394 -452.730230  25.010 -1359.921817 -1367.291283 -1374.402215 -1269.500280
125802  gdb_125803                Cc1c2c(nno2)on1       3.58459    1.655170    1.140360   2.9658   63.24 -0.2792 -0.0858  0.1934   965.6678  0.077452 -468.736596 -468.729854 -468.728909 -468.767850  24.912 -1234.905082 -1241.339559 -1247.856867 -1150.880371
125803  gdb_125804                  Cc1noc2n1ccn2       3.49537    1.748910    1.174220   5.0165   68.61 -0.2330 -0.0211  0.2120   972.2141  0.103095 -432.876879 -432.870136 -432.869192 -432.908001  25.739 -1459.267159 -1467.478742 -1475.182670 -1362.044680
125804  gdb_125805                  Cc1noc2n1ncn2       3.48814    1.808870    1.200060   3.1012   64.51 -0.2733 -0.0354  0.2379   940.8429  0.091684 -448.918965 -448.912395 -448.911451 -448.950086  24.359 -1337.072332 -1344.503293 -1351.614225 -1246.226599
125805  gdb_125806                  Cc1noc2n1cnn2       3.54782    1.739650    1.175870   6.1601   64.35 -0.2598 -0.0422  0.2177   954.3390  0.090934 -448.903730 -448.897114 -448.896170 -448.934812  24.802 -1327.512232 -1334.914328 -1342.025260 -1236.642026
125806  gdb_125807                  Cc1noc2n1nnn2       3.53813    1.793920    1.199270   4.8633   60.98 -0.2944 -0.0636  0.2308   925.7898  0.078592 -464.924785 -464.918261 -464.917317 -464.955889  23.886 -1192.120263 -1198.690910 -1205.208846 -1107.641236
125807  gdb_125808               CC1=NOC=C(N)C1=N       2.43162    1.776370    1.035620   3.5135   78.02 -0.2143 -0.0431  0.1712  1102.8692  0.124967 -434.047648 -434.039476 -434.038532 -434.080121  31.297 -1566.083624 -1575.175602 -1584.065522 -1456.337947
125808  gdb_125809               Cc1c(=O)c(con1)N       2.43837    1.811030    1.046890   2.5075   73.84 -0.2208 -0.0588  0.1620  1077.2856  0.112446 -453.948650 -453.940531 -453.939587 -453.981122  30.611 -1516.232426 -1524.469110 -1532.766034 -1413.223687
125809  gdb_125810               Cc1c(con1)C(=N)N       2.67394    1.496820    0.978750   4.4195   73.48 -0.2478 -0.0250  0.2227  1152.6204  0.125154 -434.077517 -434.069165 -434.068220 -434.110744  31.061 -1584.826690 -1593.805717 -1602.695009 -1475.554156
125810  gdb_125811               Cc1c(con1)C(=O)N       2.72181    1.492250    0.979500   3.6809   68.38 -0.2633 -0.0360  0.2273  1132.0270  0.112751 -453.982293 -453.973930 -453.972986 -454.015784  30.335 -1537.343712 -1545.427283 -1553.724207 -1434.974404
125811  gdb_125812                Cc1c(con1)C2CC2       2.89194    1.318920    0.966250   3.3063   77.54 -0.2447 -0.0006  0.2442  1221.6674  0.147999 -401.939305 -401.930988 -401.930043 -401.972992  30.795 -1795.305759 -1806.085109 -1816.160393 -1673.567131
125812  gdb_125813                CC1=NOC=C1C1CN1       2.91612    1.332840    0.971100   1.9358   73.90 -0.2488 -0.0098  0.2390  1191.0263  0.136752 -417.977381 -417.969154 -417.968210 -418.011574  29.815 -1670.594620 -1680.541266 -1690.024182 -1555.550885
125813  gdb_125814                CC1=NOC=C1C1CO1       3.00575    1.293220    0.963630   2.9631   70.94 -0.2529 -0.0100  0.2429  1188.1393  0.123957 -437.860249 -437.852199 -437.851254 -437.893698  29.027 -1609.364175 -1618.533336 -1627.422629 -1500.591137
125814  gdb_125815                 Cc1c(con1)CC#C       2.96029    1.224830    0.970700   2.8768   75.39 -0.2574 -0.0069  0.2505  1204.0321  0.122904 -400.716688 -400.708046 -400.707102 -400.750569  31.393 -1655.954208 -1664.752512 -1673.642432 -1547.708278
125815  gdb_125816                 Cc1c(con1)CC#N       3.00449    1.231700    0.969760   3.5185   70.56 -0.2744 -0.0216  0.2528  1176.2228  0.112659 -416.823604 -416.815358 -416.814414 -416.857297  29.276 -1574.440789 -1582.598406 -1590.895330 -1472.454261
125816  gdb_125817                 Cc1c(con1)CC=O       2.99916    1.197550    0.933950   2.6957   71.38 -0.2543 -0.0399  0.2143  1215.5701  0.122864 -437.896258 -437.887603 -437.886659 -437.930978  30.191 -1631.960146 -1640.749665 -1649.639585 -1523.984673
125817  gdb_125818                  Cc1c(con1)CCO       3.10112    0.983990    0.795440   2.8977   73.86 -0.2524 -0.0036  0.2488  1414.8892  0.146821 -439.083161 -439.073896 -439.072952 -439.118249  32.733 -1748.900841 -1759.084685 -1769.160597 -1627.785329
125818  gdb_125819                Cc1c(con1)N2CC2       2.92674    1.430130    1.013630   3.6342   75.04 -0.2214 -0.0004  0.2210  1152.4859  0.136182 -417.971098 -417.962999 -417.962055 -418.004190  29.921 -1666.651981 -1676.678948 -1686.161864 -1550.917359
125819  gdb_125820                 Cc1c(con1)NC=N       3.09118    1.273870    0.907230   5.0132   74.67 -0.2157 -0.0020  0.2137  1228.1691  0.125006 -434.067449 -434.059035 -434.058091 -434.100803  30.655 -1578.508930 -1587.449050 -1596.338970 -1469.316089
125820  gdb_125821                 Cc1c(con1)NC=O       3.11369    1.276120    0.910300   4.5830   69.90 -0.2352 -0.0159  0.2192  1202.2725  0.112740 -453.968477 -453.960302 -453.959358 -454.001755  29.368 -1528.674047 -1536.875590 -1545.172514 -1426.171080
125821  gdb_125822                 CC1=NOC=C1OC=N       3.29482    1.125710    0.858110   2.2045   70.68 -0.2527 -0.0187  0.2340  1279.7313  0.111756 -453.930628 -453.922244 -453.921300 -453.964661  29.438 -1504.923459 -1512.993852 -1521.290776 -1402.894261
125822  gdb_125823                 Cc1c(con1)OC=O       3.26574    1.124820    0.863830   0.6796   65.53 -0.2705 -0.0260  0.2444  1249.6594  0.099416 -473.832729 -473.824505 -473.823560 -473.866645  28.457 -1455.761894 -1463.044136 -1470.747437 -1360.396841
125823  gdb_125824               CC1=NON=C(C)C1=N       2.49268    1.737640    1.037010   2.6121   76.92 -0.2564 -0.0701  0.1863  1113.8258  0.123029 -434.015757 -434.007459 -434.006515 -434.048563  31.093 -1546.071734 -1555.084646 -1563.974566 -1436.535018
125824  gdb_125825               Cc1c(=O)c(non1)C       2.50207    1.752910    1.043990   0.9875   72.03 -0.2556 -0.0877  0.1679  1093.6519  0.110268 -453.909313 -453.900910 -453.899966 -453.942442  30.448 -1491.548105 -1499.606575 -1507.903499 -1388.951638
125825  gdb_125826               CC1=NON=C(N)C1=N       2.50500    1.779650    1.050550   3.2213   74.31 -0.2401 -0.0679  0.1722  1076.8841  0.112592 -450.069016 -450.060985 -450.060041 -450.101450  30.568 -1430.888065 -1439.179341 -1447.476265 -1327.495289
125826  gdb_125827               Cc1c(=O)c(non1)N       2.50827    1.815940    1.060690   1.9090   69.80 -0.2452 -0.0835  0.1617  1052.3176  0.099757 -469.967391 -469.959236 -469.958292 -469.999981  30.240 -1379.388401 -1386.713314 -1394.417242 -1282.831081
125827  gdb_125828               Cc1c(non1)C(=N)N       2.68579    1.564620    0.995520   3.4422   69.67 -0.2555 -0.0537  0.2018  1118.9076  0.112782 -450.106791 -450.098430 -450.097486 -450.140043  30.562 -1454.592217 -1462.676416 -1470.973340 -1351.712744
125828  gdb_125829               Cc1c(non1)C(=O)N       2.72447    1.556460    0.996600   2.0206   64.49 -0.2764 -0.0652  0.2112  1099.5582  0.100453 -470.010161 -470.001787 -470.000843 -470.043707  29.651 -1406.226961 -1413.414449 -1421.118377 -1310.269540
125829  gdb_125830                Cc1c(non1)C2CC2       3.01648    1.295960    0.982040   4.1102   74.98 -0.2669 -0.0342  0.2328  1205.4746  0.135962 -417.968657 -417.960451 -417.959507 -418.002662  29.878 -1665.120232 -1675.080055 -1684.562971 -1549.958525
125830  gdb_125831                CC1=NON=C1C1CN1       3.04458    1.316710    0.988770   3.1675   71.35 -0.2550 -0.0440  0.2110  1172.9052  0.124891 -434.007373 -433.999372 -433.998428 -434.040819  28.820 -1540.810699 -1550.009981 -1558.899901 -1431.675589
125831  gdb_125832                CC1=NON=C1C1CO1       3.15263    1.400570    1.042680   3.4486   67.06 -0.2866 -0.0438  0.2428  1096.8892  0.112033 -453.886515 -453.878696 -453.877752 -453.919492  28.136 -1477.242155 -1485.667091 -1493.964015 -1374.550307
125832  gdb_125833                 Cc1c(non1)CC#C       2.98181    1.265670    0.985930   3.7473   71.57 -0.2828 -0.0394  0.2434  1170.4106  0.110773 -416.744153 -416.735630 -416.734685 -416.777991  30.506 -1524.584571 -1532.568368 -1540.864665 -1422.689032
125833  gdb_125834                 Cc1c(non1)CC#N       3.04743    1.274560    0.982270   2.9286   66.76 -0.3116 -0.0552  0.2564  1142.6737  0.100471 -432.849530 -432.841404 -432.840460 -432.883154  28.418 -1442.105416 -1449.449154 -1457.153082 -1346.452964
125834  gdb_125835                 Cc1c(non1)CC=O       2.95724    1.242340    0.957310   2.1198   67.55 -0.2719 -0.0602  0.2118  1179.6792  0.110750 -453.923079 -453.914523 -453.913578 -453.957873  29.323 -1500.186394 -1508.148856 -1516.445152 -1398.634730
125835  gdb_125836                  Cc1c(non1)CCO       3.07614    1.005180    0.808170   2.8168   70.24 -0.2776 -0.0378  0.2398  1384.1783  0.134898 -455.111314 -455.102225 -455.101281 -455.146398  31.807 -1617.962931 -1627.368035 -1636.850951 -1503.222282
125836  gdb_125837                Cc1c(non1)N2CC2       2.95172    1.464600    1.035810   4.2179   71.60 -0.2495 -0.0295  0.2200  1122.8113  0.124212 -434.002922 -433.994926 -433.993982 -434.036109  28.975 -1538.017656 -1547.220076 -1556.109996 -1428.720021
125837  gdb_125838                 Cc1c(non1)N=CN       3.37828    1.094490    0.836660   6.0106   74.36 -0.2335 -0.0319  0.2016  1309.2861  0.112072 -450.105234 -450.096394 -450.095450 -450.139411  30.779 -1453.615186 -1461.398808 -1469.695731 -1351.316159
125838  gdb_125839                 Cc1c(non1)NC=N       3.17819    1.263630    0.909290   6.3985   71.64 -0.2416 -0.0320  0.2095  1215.7917  0.112469 -450.088165 -450.079729 -450.078785 -450.121977  29.895 -1442.904235 -1450.941370 -1459.238294 -1340.376167
125839  gdb_125840                 Cc1c(non1)NC=O       3.20397    1.262740    0.910930   6.5098   66.75 -0.2658 -0.0456  0.2202  1191.2459  0.100199 -469.988783 -469.980574 -469.979630 -470.022638  28.647 -1392.812074 -1400.103101 -1407.807029 -1297.048553
125840  gdb_125841                 CC1=NON=C1OC=N       3.39160    1.149910    0.863340   1.3207   67.35 -0.2759 -0.0495  0.2264  1254.3149  0.099647 -469.962618 -469.954219 -469.953275 -469.997645  28.570 -1376.393301 -1383.565101 -1391.269029 -1281.365220
125841  gdb_125842                 Cc1c(non1)OC=O       3.38374    1.141840    0.864810   2.1522   62.25 -0.2975 -0.0589  0.2386  1229.5997  0.087335 -489.862083 -489.853970 -489.853025 -489.895875  27.611 -1325.577622 -1332.040337 -1339.150642 -1236.512132
125842  gdb_125843              CC1C(C)C2=CC=NN12       2.98144    1.517650    1.101860   3.0882   82.53 -0.2312  0.0345  0.2657  1130.3361  0.160959 -382.067359 -382.059118 -382.058174 -382.100275  31.120 -1863.389858 -1875.105451 -1885.774359 -1734.429856
125843  gdb_125844              CC1C(C)C2=CN=NN12       3.02882    1.509010    1.109370   5.4555   78.34 -0.2474  0.0128  0.2602  1107.7742  0.148870 -398.101810 -398.093716 -398.092772 -398.134556  30.217 -1736.403999 -1747.322656 -1757.398568 -1613.714695
125844  gdb_125845              CC1C(C)C2=NC=NN12       3.02019    1.538220    1.115350   3.9264   77.63 -0.2507  0.0212  0.2719  1102.9661  0.149458 -398.126305 -398.118213 -398.117269 -398.159163  29.996 -1751.774832 -1762.694744 -1772.770656 -1629.155809
125845  gdb_125846              CC1C(O)C2=CC=NN12       3.09386    1.515930    1.108570   1.3846   75.47 -0.2437  0.0173  0.2611  1081.5294  0.137637 -417.992213 -417.984327 -417.983382 -418.024762  29.701 -1679.901834 -1690.062460 -1699.544748 -1563.826474
125846  gdb_125847              CC1C(O)C2=CN=NN12       3.14794    1.506080    1.115670   3.8256   71.28 -0.2585 -0.0003  0.2582  1059.4135  0.125468 -434.025718 -434.017946 -434.017002 -434.058189  28.828 -1552.322352 -1561.665333 -1570.555253 -1442.575420
125847  gdb_125848              CC1C(O)C2=NC=NN12       3.13493    1.536500    1.123350   2.7995   70.63 -0.2620  0.0032  0.2652  1054.2966  0.125997 -434.049538 -434.041766 -434.040822 -434.082065  28.642 -1567.269616 -1576.612597 -1585.502517 -1457.557825
125848  gdb_125849              CC1C2C1C1=CC=NN21       4.72146    1.255740    1.151950   3.1341   79.33 -0.2309  0.0039  0.2348  1095.3191  0.138238 -380.825024 -380.817997 -380.817053 -380.856374  27.730 -1711.665084 -1722.365368 -1731.848284 -1595.093365
125849  gdb_125850              CC1C2C1C1=CN=NN21       5.09636    1.221440    1.120860   5.5000   75.44 -0.2473 -0.0108  0.2365  1092.7770  0.125959 -396.858087 -396.851109 -396.850165 -396.889509  26.983 -1583.808243 -1593.650094 -1602.540014 -1473.659078
125850  gdb_125851              CC1C2C1C1=NC=NN21       4.77474    1.281980    1.183740   3.8204   74.08 -0.2521 -0.0126  0.2395  1058.9751  0.126734 -396.883500 -396.876640 -396.875695 -396.914756  26.567 -1599.755129 -1609.671027 -1618.560319 -1489.501798
125851  gdb_125852               CC1C=CC2=C1C=NN2       3.25514    1.585660    1.128920   2.3985   81.05 -0.2067 -0.0167  0.1899  1058.7365  0.139591 -380.898025 -380.890884 -380.889940 -380.929429  28.312 -1757.473869 -1768.102616 -1777.585532 -1640.936035
125852  gdb_125853               CC1C=CC2=C1C=NO2       3.28430    1.588670    1.133300   3.8735   77.13 -0.2239 -0.0379  0.1860  1041.9593  0.126340 -400.748471 -400.741509 -400.740564 -400.779808  27.286 -1675.898326 -1685.750845 -1694.640138 -1566.056014
125853  gdb_125854               CC1C=CC2=C1NN=C2       3.20521    1.614830    1.138610   2.6403   80.27 -0.2039 -0.0032  0.2006  1052.6572  0.139592 -380.896551 -380.889392 -380.888448 -380.927999  28.317 -1756.548921 -1767.166373 -1776.649289 -1640.038697
125854  gdb_125855               CC1C=CC2=C1ON=C2       3.19247    1.648340    1.152990   3.2011   76.31 -0.2204 -0.0212  0.1992  1029.7193  0.126247 -400.746153 -400.739133 -400.738189 -400.777567  27.397 -1674.443761 -1684.259884 -1693.149804 -1564.649766
125855  gdb_125856               CC1C=CC2=CC=NN12       3.16353    1.761920    1.206770   2.5084   81.63 -0.2147 -0.0246  0.1901  1010.5301  0.139252 -380.907126 -380.900058 -380.899114 -380.938551  27.807 -1763.184828 -1773.859384 -1783.342300 -1646.660172
125856  gdb_125857               CC1C=CC2=CN=NN12       3.22401    1.752990    1.210460   4.9670   77.09 -0.2319 -0.0386  0.1933   990.7946  0.127220 -396.941011 -396.934086 -396.933142 -396.972344  26.838 -1635.843799 -1645.718909 -1654.608829 -1525.638786
125857  gdb_125858               CC1C=CC2=CNN=C12       3.17166    1.647440    1.150480   1.6194   81.34 -0.2059 -0.0013  0.2046  1045.7003  0.139365 -380.900814 -380.893628 -380.892684 -380.932214  28.559 -1759.223992 -1769.824501 -1779.307417 -1642.683648
125858  gdb_125859               CC1C=CC2=CON=C12       3.18915    1.640830    1.149850   3.1131   77.25 -0.2279 -0.0237  0.2042  1030.9231  0.126355 -400.751341 -400.744378 -400.743434 -400.782649  27.397 -1677.699277 -1687.551169 -1696.441089 -1567.838767
125859  gdb_125860               CC1C=CC2=NC=NN12       3.23909    1.777140    1.223870   3.7498   76.05 -0.2344 -0.0383  0.1960   983.4862  0.127909 -396.967655 -396.960774 -396.959830 -396.998986  26.545 -1652.563149 -1662.465869 -1671.355789 -1542.356881
125860  gdb_125861               CC1C=CC2=NNC=C12       3.25412    1.598000    1.136240   2.2849   81.06 -0.2123 -0.0053  0.2070  1054.9129  0.139449 -380.900846 -380.893697 -380.892753 -380.932210  28.467 -1759.244072 -1769.867799 -1779.350715 -1642.681138
125861  gdb_125862               CC1C=CC2=NOC=C12       3.26276    1.593130    1.134890   3.8757   76.79 -0.2454 -0.0308  0.2146  1040.5682  0.126469 -400.751366 -400.744440 -400.743496 -400.782636  27.286 -1677.714965 -1687.590074 -1696.479994 -1567.830609
125862  gdb_125863               CC1C=CN2N=CC=C12       3.30588    1.655970    1.172230   2.7345   81.27 -0.2176 -0.0149  0.2026  1033.2742  0.139141 -380.902030 -380.894970 -380.894026 -380.933429  27.874 -1759.987042 -1770.666618 -1780.149534 -1643.446071
125863  gdb_125864               CC1C=CN2N=CN=C12       3.30790    1.717210    1.201560   3.2848   75.84 -0.2351 -0.0278  0.2072   998.5266  0.127682 -396.962190 -396.955283 -396.954339 -396.993525  26.703 -1649.133813 -1659.020217 -1667.910137 -1538.930054
125864  gdb_125865               CC1C=CN2N=NC=C12       3.36681    1.647980    1.174880   5.1725   76.72 -0.2437 -0.0333  0.2104  1013.8012  0.127093 -396.935509 -396.928591 -396.927647 -396.966834  26.893 -1632.391245 -1642.270747 -1651.160667 -1522.181212
125865  gdb_125866                CC1CC1C1=CC=NN1       3.56745    1.102250    1.043390   2.7276   81.59 -0.2269  0.0229  0.2498  1231.3462  0.161626 -382.085198 -382.076934 -382.075989 -382.119090  31.220 -1874.583991 -1886.285151 -1896.953432 -1746.236438
125866  gdb_125867                CC1CC1C1=CC=NO1       3.66908    1.153560    1.056490   3.0235   80.14 -0.2367 -0.0073  0.2294  1195.4982  0.148561 -401.939558 -401.931563 -401.930619 -401.972592  30.218 -1795.464519 -1806.445926 -1816.521838 -1673.316127
125867  gdb_125868                CC1CC1C1=CN=NN1       3.62940    1.101900    1.043490   4.9471   77.70 -0.2441  0.0009  0.2450  1210.6319  0.149522 -398.121409 -398.113306 -398.112362 -398.155120  30.188 -1748.702548 -1759.615557 -1769.691469 -1626.618790
125868  gdb_125869                CC1CC1C1=CN=NO1       3.77779    1.142620    1.041990   4.2886   76.83 -0.2519 -0.0335  0.2184  1182.0983  0.135962 -417.981913 -417.973924 -417.972980 -418.014920  29.845 -1673.438491 -1683.534483 -1693.017399 -1557.650530
125869  gdb_125870                CC1CC1C1=CNN=C1       3.57284    1.077180    1.019160   2.3002   81.07 -0.2253  0.0228  0.2480  1249.5075  0.161604 -382.081597 -382.073317 -382.072373 -382.115800  31.243 -1872.324331 -1884.015451 -1894.684359 -1744.171933
125870  gdb_125871                CC1CC1C1=CNN=N1       3.67413    1.068700    1.051570   4.0099   77.91 -0.2373  0.0016  0.2389  1222.1623  0.149317 -398.120578 -398.112468 -398.111524 -398.154274  30.363 -1748.181088 -1759.089705 -1769.165617 -1626.087917
125871  gdb_125872                CC1CC1C1=CON=C1       3.59076    1.073450    1.011870   3.3277   77.12 -0.2467 -0.0091  0.2376  1237.5097  0.148416 -401.932398 -401.924312 -401.923368 -401.966069  30.204 -1790.971554 -1801.895859 -1811.971771 -1669.222886
125872  gdb_125873                CC1CC1C1=CON=N1       3.62560    1.090260    1.046540   3.8014   74.00 -0.2563 -0.0364  0.2199  1201.3283  0.135708 -417.976389 -417.968304 -417.967360 -418.010204  29.817 -1669.972131 -1680.007883 -1689.490799 -1554.691198
125873  gdb_125874                CC1CC1C1=NC=NN1       3.63098    1.119480    1.096100   3.2946   77.26 -0.2464  0.0115  0.2580  1187.9105  0.150108 -398.148768 -398.140648 -398.139704 -398.183120  30.013 -1765.870567 -1776.772908 -1786.848820 -1644.189042
125874  gdb_125875                CC1CC1C1=NC=NO1       3.74410    1.180940    1.074140   2.2944   75.33 -0.2649 -0.0215  0.2433  1161.2428  0.137169 -418.005378 -417.997562 -417.996618 -418.038286  29.027 -1688.162990 -1698.367541 -1707.850457 -1572.312906
125875  gdb_125876                CC1CC1C1=NNC=C1       3.63653    1.082370    1.028510   1.8506   82.15 -0.2251  0.0259  0.2510  1246.2706  0.161502 -382.084294 -382.076068 -382.075124 -382.117599  31.424 -1874.016723 -1885.741729 -1896.410637 -1745.300822
125876  gdb_125877                CC1CC1C1=NNC=N1       3.70419    1.137520    1.061570   2.2991   78.06 -0.2387  0.0100  0.2488  1196.2309  0.150202 -398.149468 -398.141484 -398.140540 -398.182548  30.060 -1766.309823 -1777.297506 -1787.373418 -1643.830107
125877  gdb_125878                CC1CC1C1=NNN=C1       3.69602    1.087030    1.035000   0.6868   77.81 -0.2420 -0.0006  0.2414  1221.1385  0.150119 -398.126444 -398.118398 -398.117454 -398.159764  30.085 -1751.862056 -1762.810833 -1772.886745 -1629.532941
125878  gdb_125879                CC1CC1C1=NNN=N1       3.78492    1.150450    1.054940   1.7425   74.68 -0.2586 -0.0233  0.2353  1174.3011  0.138089 -414.169171 -414.161364 -414.160420 -414.202054  29.018 -1630.069462 -1640.279033 -1649.761949 -1513.843500
125879  gdb_125880                CC1CC1C1=NOC=C1       3.68686    1.083110    1.013950   2.9629   78.26 -0.2531 -0.0067  0.2464  1233.7000  0.148460 -401.935150 -401.927132 -401.926188 -401.968250  30.314 -1792.698459 -1803.665434 -1813.741346 -1670.591483
125880  gdb_125881                CC1CC1C1=NOC=N1       3.73563    1.133870    1.061580   0.9026   74.20 -0.2660 -0.0236  0.2424  1180.7958  0.137020 -418.002253 -417.994410 -417.993466 -418.035380  29.076 -1686.202024 -1696.389633 -1705.872549 -1570.489365
125881  gdb_125882                CC1CC1C1=NON=C1       3.71124    1.089260    1.017900   4.1316   74.37 -0.2717 -0.0407  0.2310  1211.4853  0.136401 -417.959656 -417.951762 -417.950818 -417.992745  29.363 -1659.472023 -1669.627629 -1679.110545 -1543.735518
125882  gdb_125883                CC1CC1C1=NON=N1       3.79143    1.127330    1.051250   3.2426   71.14 -0.2823 -0.0670  0.2153  1168.6169  0.123961 -434.006464 -433.998648 -433.997704 -434.039598  28.706 -1540.240293 -1549.555664 -1558.445584 -1430.909400
125883  gdb_125884                CC1CC1N1C=CC=N1       3.55099    1.239840    1.081880   2.1394   81.33 -0.2363  0.0228  0.2591  1173.9687  0.161231 -382.078657 -382.070533 -382.069589 -382.111941  30.749 -1870.479455 -1882.268466 -1892.937374 -1741.750376
125884  gdb_125885                CC1CC1N1C=CN=N1       3.61545    1.248540    1.079950   4.4205   77.16 -0.2542  0.0005  0.2548  1152.0594  0.149066 -398.115182 -398.107165 -398.106220 -398.148476  29.852 -1744.795050 -1755.762024 -1765.837309 -1622.449620
125885  gdb_125886                CC1CC1N1C=NC=N1       3.62619    1.235090    1.088050   3.2778   76.53 -0.2577  0.0081  0.2658  1151.0340  0.149954 -398.140922 -398.132963 -398.132019 -398.174161  29.461 -1760.947131 -1771.950502 -1782.026414 -1638.567189
125886  gdb_125887                CC1CC1N1C=NN=C1       3.63544    1.200890    1.049720   6.1409   75.96 -0.2460  0.0165  0.2625  1172.6318  0.149416 -398.129384 -398.121381 -398.120437 -398.162645  29.785 -1753.706932 -1764.682692 -1774.758604 -1631.340795
125887  gdb_125888                CC1CC1N1C=NN=N1       3.67109    1.242350    1.083310   5.8653   72.78 -0.2764 -0.0147  0.2618  1132.6222  0.137125 -414.156883 -414.148989 -414.148045 -414.190129  28.866 -1622.358631 -1632.513609 -1641.996525 -1506.360455
125888  gdb_125889                CC1CC1N1N=CC=N1       3.64873    1.194850    1.150590   0.6489   78.84 -0.2443 -0.0019  0.2424  1146.0812  0.149804 -398.122441 -398.114549 -398.113604 -398.155664  29.521 -1749.350137 -1760.395551 -1770.470835 -1626.960155
125889  gdb_125890                CC1CC1N1N=CN=N1       3.68593    1.197730    1.174730   2.8822   74.26 -0.2734 -0.0240  0.2494  1117.7481  0.137650 -414.161938 -414.154141 -414.153197 -414.195317  28.581 -1625.530689 -1635.746536 -1645.229452 -1509.615972
125890  gdb_125891                CC1CC1N1N=NN=N1       3.78448    1.198060    1.147840   5.1598   70.74 -0.2968 -0.0444  0.2525  1107.1637  0.124905 -430.183354 -430.175657 -430.174713 -430.216555  27.927 -1490.365250 -1499.754668 -1508.644588 -1380.716210
125891  gdb_125892              CC1CC2=C(C)C=NN12       3.56053    1.277820    1.004900   2.9231   83.89 -0.2213  0.0352  0.2565  1225.7013  0.160417 -382.070195 -382.061557 -382.060613 -382.104569  31.474 -1865.169474 -1876.635946 -1887.304854 -1737.124380
125892  gdb_125893              CC1CC2=C(C)N=NN12       3.69414    1.275860    1.018230   5.0610   79.96 -0.2362  0.0148  0.2510  1199.5330  0.148325 -398.107846 -398.099430 -398.098486 -398.141485  30.624 -1740.191644 -1750.908242 -1760.984154 -1618.062704
125893  gdb_125894              CC1CC2=C(C1)C=NN2       4.50098    1.176640    0.966590   2.7016   81.42 -0.2196  0.0284  0.2480  1222.4252  0.163321 -382.105244 -382.097663 -382.096719 -382.137254  29.857 -1887.163036 -1899.292785 -1909.961693 -1757.634511
125894  gdb_125895              CC1CC2=C(C1)C=NO2       4.49521    1.187900    0.975210   3.6581   77.74 -0.2379 -0.0048  0.2332  1200.1979  0.149999 -401.956389 -401.948952 -401.948008 -401.988427  28.908 -1806.026123 -1817.357680 -1827.433592 -1683.252732
125895  gdb_125896              CC1CC2=C(C1)N=NN2       4.52380    1.200730    0.984840   4.7312   77.66 -0.2349  0.0034  0.2384  1188.3176  0.151063 -398.140728 -398.133302 -398.132358 -398.172654  28.955 -1760.825395 -1772.163227 -1782.239139 -1637.621532
125896  gdb_125897              CC1CC2=C(C1)N=NO2       4.45027    1.210420    0.988720   4.4510   74.93 -0.2465 -0.0351  0.2114  1170.0762  0.136801 -417.998969 -417.991272 -417.990328 -418.031187  29.189 -1684.141285 -1694.420510 -1703.903426 -1567.858219
125897  gdb_125898              CC1CC2=C(N)C=NN12       3.64189    1.284530    1.007370   3.0695   80.78 -0.1880  0.0372  0.2252  1191.3758  0.149664 -398.112133 -398.103740 -398.102795 -398.145550  31.280 -1742.881775 -1753.612806 -1763.688091 -1620.613529
125898  gdb_125899              CC1CC2=C(N)N=NN12       3.75280    1.290810    1.030370   4.7298   76.79 -0.2037  0.0165  0.2202  1159.5899  0.137835 -414.153815 -414.145751 -414.144807 -414.186525  30.220 -1620.433433 -1630.481735 -1639.964651 -1504.098912
125899  gdb_125900              CC1CC2=C(N1)C=NN2       3.84976    1.326380    1.119430   3.0907   77.87 -0.1843  0.0278  0.2121  1106.8263  0.151812 -398.140995 -398.133511 -398.132567 -398.172946  29.446 -1760.992939 -1772.294376 -1782.370289 -1637.804765
125900  gdb_125901              CC1CC2=C(N1)C=NO2       3.91607    1.326710    1.114640   4.0136   74.33 -0.2016 -0.0055  0.1961  1093.3746  0.138593 -417.990791 -417.983505 -417.982560 -418.022728  28.366 -1679.009516 -1689.546647 -1699.028936 -1562.550121
125901  gdb_125902              CC1CC2=C(N1)N=NN2       3.89362    1.355140    1.140900   5.0497   74.24 -0.1976  0.0032  0.2007  1075.0643  0.139611 -414.178674 -414.171357 -414.170413 -414.210530  28.482 -1636.032680 -1646.549731 -1656.032647 -1519.162266
125902  gdb_125903              CC1CC2=C(N1)N=NO2       3.93846    1.352520    1.130100   4.9865   71.28 -0.2117 -0.0355  0.1762  1064.9324  0.125732 -434.033505 -434.026153 -434.025209 -434.065506  28.223 -1557.208764 -1566.815299 -1575.705219 -1447.166903
125903  gdb_125904              CC1CC2=C(N1)ON=C2       3.89762    1.336340    1.122250   4.3715   74.77 -0.2023  0.0122  0.2145  1089.5662  0.138585 -417.999654 -417.992342 -417.991398 -418.031494  28.544 -1684.571128 -1695.091944 -1704.574860 -1568.050865
125904  gdb_125905              CC1CC2=C(N1)ON=N2       2.74401    1.328670    0.996840   4.9380   78.36 -0.2218 -0.0564  0.1654  1172.7474  0.124804 -434.090516 -434.082091 -434.081146 -434.124144  30.581 -1592.983680 -1601.916898 -1610.806190 -1483.962776
125905  gdb_125906              CC1CC2=C(NN=C2)N1       3.88583    1.321870    1.111750   3.3601   77.89 -0.1886  0.0422  0.2308  1110.8653  0.151759 -398.144546 -398.137027 -398.136083 -398.176553  29.542 -1763.221224 -1774.500698 -1784.576610 -1640.068190
125906  gdb_125907              CC1CC2=C(NN=C2)O1       4.45994    1.271100    1.039410   2.8557   74.03 -0.2006  0.0411  0.2418  1132.5555  0.139006 -418.023758 -418.016298 -418.015354 -418.056059  28.673 -1699.696605 -1710.124550 -1719.607466 -1583.465623
125907  gdb_125908              CC1CC2=C(NN=N2)N1       3.94846    1.342150    1.124860   5.2994   74.53 -0.2023  0.0150  0.2174  1083.0866  0.139352 -414.178990 -414.171622 -414.170678 -414.210904  28.740 -1636.230973 -1646.716020 -1656.198936 -1519.396954
125908  gdb_125909              CC1CC2=C(NN=N2)O1       4.43560    1.300830    1.063800   4.4475   70.63 -0.2156  0.0114  0.2270  1097.3835  0.126525 -434.056282 -434.048957 -434.048013 -434.088634  27.885 -1571.501537 -1581.125015 -1590.014935 -1461.679932
125909  gdb_125910              CC1CC2=C(O)C=NN12       3.70766    1.277700    1.001880   4.1279   76.29 -0.2043  0.0302  0.2345  1170.5491  0.137044 -417.988127 -417.979945 -417.979000 -418.021260  30.359 -1677.337832 -1687.312715 -1696.795004 -1561.628938
125910  gdb_125911              CC1CC2=C(O)N=NN12       3.82052    1.288260    1.028830   3.9296   72.47 -0.2202  0.0092  0.2294  1137.2844  0.125570 -434.033138 -434.025444 -434.024500 -434.065481  28.964 -1556.978468 -1566.370396 -1575.260316 -1447.151216
125911  gdb_125912              CC1CC2=C(O1)C=NN2       4.55837    1.255360    1.026430   3.5583   74.48 -0.1987  0.0219  0.2205  1140.2498  0.138909 -418.018972 -418.011525 -418.010580 -418.051115  28.674 -1696.693347 -1707.129449 -1716.611738 -1580.363219
125912  gdb_125913              CC1CC2=C(O1)C=NO2       4.49116    1.272030    1.040820   3.6427   70.95 -0.2159 -0.0117  0.2041  1115.8606  0.125621 -437.867429 -437.860167 -437.859223 -437.899673  27.638 -1613.869689 -1623.533328 -1632.423248 -1504.340503
125913  gdb_125914              CC1CC2=C(O1)N=NN2       4.54745    1.291830    1.054580   5.8759   70.74 -0.2145 -0.0041  0.2104  1102.2781  0.126779 -434.055672 -434.048405 -434.047461 -434.087802  27.613 -1571.118756 -1580.778630 -1589.668550 -1461.157844
125914  gdb_125915              CC1CC2=C(O1)N=NO2       4.46015    1.305810    1.063860   5.1456   67.86 -0.2270 -0.0430  0.1840  1081.7257  0.112781 -453.909372 -453.902053 -453.901109 -453.941677  27.474 -1491.585128 -1500.323818 -1508.620742 -1388.471594
125915  gdb_125916              CC1CC2=C(ON=C2)O1       4.38029    1.297750    1.061760   4.7330   70.65 -0.2183  0.0072  0.2256  1103.5663  0.125873 -437.877015 -437.869744 -437.868799 -437.909478  27.555 -1619.884991 -1629.542982 -1638.432274 -1510.493229
125916  gdb_125917              CC1CC2=C(ON=N2)O1       3.11498    1.256270    0.928900   4.9706   74.47 -0.2378 -0.0694  0.1684  1199.0361  0.112293 -453.969424 -453.961212 -453.960268 -454.002916  29.300 -1529.268298 -1537.446623 -1545.743547 -1426.899618
125917  gdb_125918              CC1CC2=CC(C)=NN12       4.23627    1.159660    0.960910   2.5830   84.70 -0.2243  0.0379  0.2622  1270.5709  0.160329 -382.073389 -382.064853 -382.063909 -382.107032  31.591 -1867.173737 -1878.704215 -1889.373123 -1738.669934
125918  gdb_125919              CC1CC2=CC(N)=NN12       4.38188    1.163720    0.958020   2.3593   81.39 -0.1923  0.0349  0.2272  1235.9956  0.149726 -398.121873 -398.113716 -398.112772 -398.154547  31.296 -1748.993712 -1759.872836 -1769.948748 -1626.259227
125919  gdb_125920              CC1CC2=CC(O)=NN12       4.41927    1.164630    0.958680   2.6875   76.52 -0.2109  0.0276  0.2384  1209.5946  0.137496 -418.002289 -417.994477 -417.993533 -418.034692  29.943 -1686.224615 -1696.431676 -1705.914592 -1570.057638
125920  gdb_125921                CC1CC2=CNN=C2C1       4.48910    1.189430    0.973040   1.9257   81.70 -0.2269  0.0240  0.2509  1216.5897  0.162941 -382.107679 -382.100079 -382.099135 -382.139635  30.136 -1888.691021 -1900.808847 -1911.477755 -1759.128610
125921  gdb_125922                CC1CC2=CNN=C2N1       3.76546    1.358770    1.146080   2.1433   78.10 -0.1888  0.0315  0.2203  1092.7145  0.151466 -398.150694 -398.143113 -398.142169 -398.182579  29.910 -1767.079149 -1778.319718 -1788.395630 -1643.849559
125922  gdb_125923                CC1CC2=CNN=C2O1       4.50093    1.281630    1.041740   3.2724   74.45 -0.2081  0.0250  0.2331  1129.6030  0.138814 -418.029222 -418.021736 -418.020792 -418.061372  28.868 -1703.125314 -1713.536944 -1723.019860 -1586.799579
125923  gdb_125924                CC1CC2=CON=C2C1       4.53541    1.183380    0.970770   3.5630   77.57 -0.2499 -0.0073  0.2426  1201.3372  0.149829 -401.958693 -401.951292 -401.950348 -401.990562  29.077 -1807.471904 -1818.826051 -1828.901963 -1684.592464
125924  gdb_125925                CC1CC2=CON=C2N1       3.80116    1.348880    1.140730   4.2142   74.16 -0.2191  0.0050  0.2241  1080.1052  0.138599 -418.003908 -417.996636 -417.995691 -418.035635  28.650 -1687.240552 -1697.786468 -1707.268756 -1570.649379
125925  gdb_125926                CC1CC2=CON=C2O1       4.51948    1.277320    1.041270   4.9324   70.58 -0.2447 -0.0042  0.2405  1113.8903  0.125982 -437.880206 -437.873047 -437.872103 -437.912191  27.506 -1621.887372 -1631.615644 -1640.505564 -1512.195661
125926  gdb_125927              CC1CC2=NC(C)=NN12       4.49755    1.165060    0.976290   3.2860   79.80 -0.2402  0.0254  0.2657  1240.0409  0.148764 -398.134694 -398.126331 -398.125387 -398.168157  30.526 -1757.039005 -1767.788862 -1777.864774 -1634.799624
125927  gdb_125928              CC1CC2=NC(N)=NN12       4.67675    1.172260    0.976020   2.2586   76.37 -0.2052  0.0205  0.2257  1202.7655  0.138242 -414.186331 -414.178369 -414.177425 -414.218810  30.244 -1640.837516 -1650.949824 -1660.432740 -1524.358040
125928  gdb_125929              CC1CC2=NC(O)=NN12       4.70060    1.173500    0.979280   3.7855   71.57 -0.2261  0.0153  0.2414  1176.8505  0.126049 -434.063642 -434.056000 -434.055056 -434.095988  28.752 -1576.120003 -1585.544561 -1594.434481 -1466.294633
125929  gdb_125930              CC1CC2=NNC(=O)N12       2.80797    1.623780    1.086770   3.8430   71.00 -0.2167  0.0211  0.2379  1076.8290  0.125830 -434.079109 -434.071227 -434.070283 -434.111967  29.056 -1585.825685 -1595.099640 -1603.989560 -1476.321599
125930  gdb_125931                CC1CC2=NNC=C2N1       3.78056    1.351390    1.139550   2.1126   78.26 -0.1857  0.0278  0.2134  1095.9950  0.151399 -398.145475 -398.137930 -398.136986 -398.177355  29.899 -1763.804180 -1775.067339 -1785.143251 -1640.571452
125931  gdb_125932                CC1CC2=NNC=C2O1       4.53090    1.270240    1.033900   0.6200   74.75 -0.2022  0.0223  0.2245  1134.5480  0.138598 -418.023663 -418.016182 -418.015238 -418.055766  29.005 -1699.636992 -1710.051759 -1719.534675 -1583.281763
125932  gdb_125933                CC1CC2=NNN=C2C1       4.52494    1.214700    0.992480   1.0422   77.47 -0.2452 -0.0024  0.2428  1181.4668  0.151390 -398.148836 -398.141413 -398.140469 -398.180711  28.965 -1765.913237 -1777.252953 -1787.328865 -1642.677372
125933  gdb_125934                CC1CC2=NNN=C2N1       3.84893    1.378200    1.158280   1.9688   74.15 -0.2033  0.0046  0.2079  1065.4846  0.139700 -414.190300 -414.182837 -414.181893 -414.222199  28.871 -1643.328099 -1653.753534 -1663.236450 -1526.484668
125934  gdb_125935                CC1CC2=NNN=C2O1       4.50022    1.311520    1.066790   2.0610   70.45 -0.2233 -0.0029  0.2204  1093.7969  0.127057 -434.067186 -434.059836 -434.058892 -434.099377  27.810 -1578.343895 -1587.951685 -1596.841605 -1468.421261
125935  gdb_125936              CC1CC2=NOC(=N)N12       2.71206    1.722980    1.155560   4.5578   72.29 -0.2218  0.0022  0.2240  1040.2969  0.124976 -434.028578 -434.020859 -434.019914 -434.061349  28.964 -1554.117027 -1563.493267 -1572.382559 -1444.558348
125936  gdb_125937              CC1CC2=NOC(=O)N12       2.85761    1.614740    1.089170   6.4566   67.45 -0.2501 -0.0038  0.2463  1061.4306  0.112979 -453.934929 -453.927383 -453.926439 -453.967534  27.813 -1507.622375 -1516.218621 -1524.515545 -1404.697094
125937  gdb_125938                CC1CC2=NOC=C2N1       3.79030    1.348140    1.142020   4.1184   74.29 -0.2069 -0.0021  0.2049  1079.3864  0.138447 -417.996937 -417.989682 -417.988738 -418.028648  28.681 -1682.866186 -1693.422770 -1702.905686 -1566.264974
125938  gdb_125939                CC1CC2=NOC=C2O1       4.57641    1.263680    1.030960   3.3484   70.95 -0.2263 -0.0094  0.2169  1120.1216  0.125643 -437.873669 -437.866487 -437.865543 -437.905583  27.744 -1617.785345 -1627.499185 -1636.389105 -1508.049082
125939  gdb_125940                CC1CC2=NON=C2C1       4.53112    1.208420    0.987610   4.7135   73.74 -0.2866 -0.0401  0.2465  1169.5861  0.137561 -417.984338 -417.977038 -417.976093 -418.016160  28.370 -1674.960200 -1685.488546 -1694.970835 -1558.428642
125940  gdb_125941                CC1CC2=NON=C2N1       3.83793    1.370460    1.152520   5.5731   70.61 -0.2342 -0.0283  0.2060  1054.9381  0.126195 -434.028473 -434.021269 -434.020324 -434.060210  28.056 -1554.051139 -1563.750545 -1572.639838 -1443.843616
125941  gdb_125942                CC1CC2=NON=C2O1       4.48925    1.305060    1.061070   5.4614   67.04 -0.2611 -0.0394  0.2216  1082.8817  0.113544 -453.902800 -453.895729 -453.894784 -453.934791  26.890 -1487.461139 -1496.355451 -1504.651748 -1384.150567
125942  gdb_125943                CC1CCC2=C1C=NN2       2.91960    1.555800    1.066560   2.5883   81.26 -0.2204  0.0274  0.2477  1131.4063  0.163291 -382.105167 -382.097518 -382.096574 -382.137254  29.918 -1887.114718 -1899.201797 -1909.870705 -1757.634511
125943  gdb_125944                CC1CCC2=C1C=NO2       2.94812    1.554800    1.070940   3.5587   77.49 -0.2385 -0.0055  0.2330  1114.4832  0.150037 -401.956244 -401.948759 -401.947815 -401.988298  28.944 -1805.935134 -1817.236571 -1827.312483 -1683.171783
125944  gdb_125945                CC1CCC2=C1N=NN2       2.90194    1.616910    1.093320   4.5213   77.58 -0.2353  0.0026  0.2379  1095.9338  0.151043 -398.140912 -398.133390 -398.132446 -398.172967  29.029 -1760.940856 -1772.218448 -1782.294360 -1637.817943
125945  gdb_125946                CC1CCC2=C1N=NO2       2.88920    1.615320    1.092090   4.2366   74.81 -0.2466 -0.0358  0.2108  1083.3121  0.136739 -417.999179 -417.991368 -417.990424 -418.031566  29.294 -1684.273062 -1694.480750 -1703.963666 -1568.096045
125946  gdb_125947                CC1CCC2=C1NN=C2       2.86832    1.590920    1.075950   2.6894   81.33 -0.2200  0.0275  0.2474  1124.5907  0.163316 -382.105046 -382.097392 -382.096448 -382.137141  29.914 -1887.038790 -1899.122731 -1909.791639 -1757.563603
125947  gdb_125948                CC1CCC2=C1NN=N2       2.93286    1.596810    1.088210   4.7619   77.55 -0.2352  0.0028  0.2379  1099.1005  0.151052 -398.140596 -398.133086 -398.132142 -398.172639  29.023 -1760.742563 -1772.027685 -1782.103597 -1637.612120
125948  gdb_125949                CC1CCC2=C1ON=C2       2.85677    1.623830    1.090490   3.4676   77.77 -0.2379 -0.0052  0.2327  1100.9312  0.150118 -401.956359 -401.948857 -401.947912 -401.988439  28.930 -1806.007298 -1817.298067 -1827.373351 -1683.260262
125949  gdb_125950                CC1CCC2=C1ON=N2       2.90714    1.621460    1.096540   4.3031   75.01 -0.2459 -0.0354  0.2105  1079.4208  0.136758 -417.999168 -417.991329 -417.990384 -418.031585  29.304 -1684.266159 -1694.456278 -1703.938566 -1568.107968
125950  gdb_125951                CC1CCC2=CC=NN12       2.84973    1.736610    1.136210   2.7986   81.70 -0.2278  0.0335  0.2613  1081.0672  0.163195 -382.115049 -382.107541 -382.106597 -382.147027  29.315 -1893.315762 -1905.491319 -1916.160227 -1763.767157
125951  gdb_125952                CC1CCC2=CN=NN12       2.89063    1.731440    1.140980   5.2195   77.23 -0.2447  0.0119  0.2566  1060.2951  0.151192 -398.149405 -398.142031 -398.141087 -398.181317  28.369 -1766.270290 -1777.640753 -1787.716665 -1643.057643
125952  gdb_125953                CC1CCC2=CNN=C12       2.84336    1.624130    1.085930   1.8919   81.52 -0.2273  0.0229  0.2502  1117.3146  0.163059 -382.107618 -382.099967 -382.099023 -382.139610  30.123 -1888.652743 -1900.738566 -1911.407474 -1759.112922
125953  gdb_125954                CC1CCC2=CON=C12       2.85683    1.618320    1.084650   3.3388   77.32 -0.2500 -0.0081  0.2419  1102.3831  0.149995 -401.958447 -401.951001 -401.950057 -401.990341  29.040 -1807.317536 -1818.643446 -1828.719358 -1684.453784
125954  gdb_125955                CC1CCC2=NC=NN12       2.91896    1.743880    1.152000   3.7180   76.71 -0.2468  0.0209  0.2677  1053.9624  0.151830 -398.177090 -398.169742 -398.168798 -398.209029  28.124 -1783.642877 -1795.029655 -1805.105567 -1660.447172
125955  gdb_125956                CC1CCC2=NNC=C12       2.92473    1.568510    1.072250   1.9601   81.41 -0.2275  0.0229  0.2505  1127.0250  0.163043 -382.107416 -382.099787 -382.098842 -382.139381  30.118 -1888.525986 -1900.625615 -1911.293895 -1758.969223
125956  gdb_125957                CC1CCC2=NNN=C12       2.91372    1.630150    1.099630   0.8993   77.27 -0.2454 -0.0032  0.2422  1091.0515  0.151458 -398.148785 -398.141290 -398.140346 -398.180737  28.985 -1765.881235 -1777.175769 -1787.251681 -1642.693688
125957  gdb_125958                CC1CCC2=NOC=C12       2.93028    1.565020    1.071150   3.5300   77.19 -0.2501 -0.0083  0.2418  1112.0324  0.149972 -401.958241 -401.950819 -401.949875 -401.990105  29.040 -1807.188269 -1818.529240 -1828.605152 -1684.305692
125958  gdb_125959                CC1CCC2=NON=C12       2.90646    1.626090    1.095660   4.5230   73.46 -0.2861 -0.0406  0.2455  1078.9800  0.137711 -417.984116 -417.976763 -417.975819 -418.015978  28.346 -1674.820893 -1685.315982 -1694.798898 -1558.314435
125959  gdb_125960                CC1CCN2N=CC=C12       2.98561    1.622560    1.105720   2.9908   81.68 -0.2285  0.0314  0.2599  1103.5912  0.163285 -382.111696 -382.104172 -382.103228 -382.143699  29.279 -1891.211725 -1903.377242 -1914.046150 -1761.678807
125960  gdb_125961                CC1CCN2N=CN=C12       2.98097    1.682970    1.133430   3.6351   76.82 -0.2474  0.0190  0.2664  1068.2353  0.151955 -398.174060 -398.166682 -398.165737 -398.206041  28.083 -1781.741524 -1793.109478 -1803.184762 -1658.572175
125961  gdb_125962                CC1CCN2N=NC=C12       3.02775    1.617000    1.108630   5.3837   77.24 -0.2455  0.0099  0.2554  1083.4776  0.151272 -398.146104 -398.138708 -398.137764 -398.178055  28.348 -1764.198883 -1775.555541 -1785.631453 -1641.010709
125962  gdb_125963                CC1CN1C1=CC=NN1       3.64827    1.197590    1.087740   3.3113   78.80 -0.2073  0.0321  0.2394  1161.6737  0.149614 -398.121253 -398.113173 -398.112228 -398.154309  30.557 -1748.604657 -1759.532098 -1769.607383 -1626.109880
125963  gdb_125964                CC1CN1C1=CC=NO1       3.71680    1.228190    1.081560   3.6736   76.43 -0.2185  0.0047  0.2232  1141.8318  0.136379 -417.976091 -417.968155 -417.967211 -418.009341  29.498 -1669.785134 -1679.914384 -1689.397300 -1554.149658
125964  gdb_125965                CC1CN1C1=CN=NN1       3.78567    1.213230    1.028460   5.5765   75.38 -0.2185  0.0122  0.2307  1160.0345  0.137422 -414.155182 -414.147241 -414.146297 -414.188260  29.587 -1621.291238 -1631.416723 -1640.899639 -1505.187641
125965  gdb_125966                CC1CN1C1=CN=NO1       3.80807    1.220610    1.058150   5.1278   73.29 -0.2331 -0.0224  0.2107  1132.2512  0.123754 -434.017847 -434.009902 -434.008957 -434.050951  29.204 -1547.383228 -1556.617651 -1565.506943 -1438.033510
125966  gdb_125967                CC1CN1C1=CNN=C1       3.66867    1.178890    1.041950   2.4053   78.43 -0.1981  0.0246  0.2227  1183.5853  0.149475 -398.115615 -398.107510 -398.106566 -398.148774  30.630 -1745.066761 -1755.978515 -1766.054427 -1622.636618
125967  gdb_125968                CC1CN1C1=CNN=N1       3.70885    1.192580    1.123670   3.4750   75.00 -0.2151  0.0005  0.2156  1132.5596  0.137493 -414.157577 -414.149676 -414.148732 -414.190834  29.478 -1622.794122 -1632.944708 -1642.427624 -1506.802849
125968  gdb_125969                CC1CN1C1=CON=C1       3.70790    1.180350    1.019180   3.8442   74.70 -0.2163 -0.0085  0.2077  1176.5742  0.136322 -417.965211 -417.957306 -417.956362 -417.998344  29.513 -1662.957836 -1673.106539 -1682.589455 -1547.248941
125969  gdb_125970                CC1CN1C1=CON=N1       3.71629    1.184140    1.114370   3.5610   71.49 -0.2312 -0.0377  0.1935  1123.0075  0.123875 -434.011462 -434.003600 -434.002655 -434.045105  28.881 -1543.376583 -1552.663089 -1561.552381 -1434.365092
125970  gdb_125971                CC1CN1C1=NC=NN1       3.72365    1.209290    1.153640   3.0637   74.25 -0.2304  0.0174  0.2478  1117.1142  0.138393 -414.189275 -414.181402 -414.180457 -414.222425  29.153 -1642.684903 -1652.853058 -1662.335347 -1526.626486
125971  gdb_125972                CC1CN1C1=NC=NO1       3.76792    1.285990    1.110280   3.3069   71.57 -0.2448 -0.0084  0.2364  1098.5846  0.125288 -434.044377 -434.036681 -434.035737 -434.077198  28.147 -1564.031042 -1573.421714 -1582.311634 -1454.503739
125972  gdb_125973                CC1CN1C1=NNC=C1       3.63744    1.210040    1.102120   2.1212   78.73 -0.2041  0.0291  0.2332  1155.1527  0.149510 -398.122864 -398.114788 -398.113844 -398.155874  30.664 -1749.615574 -1760.545525 -1770.621438 -1627.091931
125973  gdb_125974                CC1CN1C1=NNC=N1       3.71983    1.272570    1.097830   2.4986   74.59 -0.2129  0.0139  0.2268  1121.9402  0.138209 -414.186526 -414.178663 -414.177719 -414.219491  29.258 -1640.959880 -1651.134311 -1660.617227 -1524.785374
125974  gdb_125975                CC1CN1C1=NNN=C1       3.75890    1.235430    1.053000   1.7067   74.74 -0.2154  0.0019  0.2173  1145.9986  0.138134 -414.162753 -414.154872 -414.153928 -414.195650  29.340 -1626.042109 -1636.205245 -1645.688161 -1509.824932
125975  gdb_125976                CC1CN1C1=NNN=N1       3.79753    1.263830    1.101150   2.4677   70.97 -0.2335 -0.0218  0.2117  1103.6436  0.126097 -430.204897 -430.197202 -430.196258 -430.237757  28.203 -1503.883677 -1513.274349 -1522.164269 -1394.020656
125976  gdb_125977                CC1CN1C1=NOC=C1       3.73946    1.235900    1.031180   3.1107   75.34 -0.2264 -0.0011  0.2253  1159.7964  0.136502 -417.972806 -417.964947 -417.964003 -418.005639  29.491 -1667.723767 -1677.901335 -1687.384251 -1551.826619
125977  gdb_125978                CC1CN1C1=NOC=N1       3.79873    1.264220    1.068120   2.0949   71.03 -0.2378 -0.0173  0.2205  1119.1838  0.125222 -434.039436 -434.031760 -434.030816 -434.072214  28.194 -1560.930520 -1570.333742 -1579.223662 -1451.376234
125978  gdb_125979                CC1CN1C1=NON=C1       3.73872    1.201130    1.081370   4.2563   71.22 -0.2467 -0.0367  0.2100  1130.0954  0.124399 -433.997843 -433.990100 -433.989156 -434.030728  28.546 -1534.830538 -1544.191717 -1553.081637 -1425.343395
125979  gdb_125980                CC1CN1C1=NON=N1       3.79340    1.254300    1.092050   3.9386   67.85 -0.2574 -0.0624  0.1950  1095.7347  0.112187 -450.042833 -450.035199 -450.034255 -450.075598  27.777 -1414.457997 -1422.998394 -1431.295318 -1311.272927
125980  gdb_125981                CC1CN2C1=NNC2=O       3.66856    1.330770    1.047440   4.0338   71.22 -0.2168  0.0207  0.2375  1120.5762  0.125996 -434.075640 -434.067641 -434.066697 -434.108987  28.973 -1583.648856 -1592.849393 -1601.739313 -1474.451622
125981  gdb_125982                CC1CN2C1=NOC2=N       3.74799    1.330940    1.046280   4.5933   73.22 -0.2228 -0.0006  0.2223  1125.3638  0.125155 -434.025268 -434.017497 -434.016553 -434.057916  28.894 -1552.039973 -1561.383582 -1570.273502 -1442.404110
125982  gdb_125983                CC1CN2C1=NOC2=O       3.70249    1.336850    1.055770   6.4880   67.62 -0.2505 -0.0038  0.2467  1100.9461  0.113205 -453.931316 -453.923690 -453.922746 -453.964187  27.697 -1505.355185 -1513.901231 -1522.198155 -1402.596822
125983  gdb_125984              CC1CN2N=C(C)C=C12       4.57840    1.102240    0.944580   2.7470   84.72 -0.2247  0.0376  0.2622  1293.5247  0.160465 -382.069964 -382.061385 -382.060441 -382.103727  31.505 -1865.024519 -1876.528014 -1887.196922 -1736.596017
125984  gdb_125985              CC1CN2N=C(C)N=C12       4.54941    1.145480    0.972490   3.1807   79.82 -0.2408  0.0260  0.2669  1248.6906  0.148893 -398.131319 -398.122881 -398.121937 -398.164999  30.448 -1754.921162 -1765.623956 -1775.699868 -1632.817951
125985  gdb_125986              CC1CN2N=C(N)C=C12       4.39446    1.142610    0.970980   2.1762   80.96 -0.1925  0.0367  0.2291  1234.4394  0.149834 -398.118087 -398.109821 -398.108877 -398.151240  31.199 -1746.617963 -1757.428688 -1767.504600 -1624.184055
125986  gdb_125987              CC1CN2N=C(N)N=C12       4.27787    1.209500    1.013270   2.6729   75.92 -0.2049  0.0209  0.2259  1178.7121  0.138484 -414.182447 -414.174442 -414.173498 -414.215189  30.046 -1638.400271 -1648.485596 -1657.968512 -1522.085830
125987  gdb_125988              CC1CN2N=C(O)C=C12       4.42791    1.145230    0.973030   2.7500   76.17 -0.2098  0.0295  0.2393  1206.8969  0.137600 -417.998406 -417.990493 -417.989549 -418.031252  29.865 -1683.787997 -1693.931680 -1703.414596 -1567.899007
125988  gdb_125989              CC1CN2N=C(O)N=C12       4.72546    1.154580    0.978450   3.8972   71.59 -0.2263  0.0164  0.2427  1183.6927  0.126214 -434.060070 -434.052363 -434.051419 -434.092579  28.660 -1573.878541 -1583.262310 -1592.152230 -1464.155455
125989  gdb_125990              CC1CN2N=CC(C)=C12       2.59889    1.553170    1.038950   3.0984   83.57 -0.2223  0.0333  0.2556  1184.2036  0.160573 -382.066702 -382.058068 -382.057123 -382.100843  31.392 -1862.977585 -1874.446567 -1885.114847 -1734.786281
125990  gdb_125991              CC1CN2N=CC(N)=C12       2.66015    1.555970    1.045250   3.1772   80.51 -0.1893  0.0365  0.2259  1152.2519  0.149774 -398.108714 -398.100277 -398.099332 -398.142231  31.208 -1740.736321 -1751.439742 -1761.515027 -1618.530826
125991  gdb_125992              CC1CN2N=CC(O)=C12       2.71052    1.537230    1.041270   4.2815   76.13 -0.2050  0.0299  0.2349  1134.0829  0.137137 -417.984543 -417.976304 -417.975360 -418.017846  30.299 -1675.088840 -1685.027955 -1694.510871 -1559.486622
125992  gdb_125993                CC1CN2N=CC=C2C1       4.50682    1.238350    1.008020   3.0889   81.88 -0.2280  0.0324  0.2604  1187.8939  0.163240 -382.111853 -382.104373 -382.103428 -382.143817  29.261 -1891.310243 -1903.503371 -1914.171651 -1761.752853
125993  gdb_125994                CC1CN2N=CC=C2N1       3.83871    1.401680    1.175100   3.6732   78.11 -0.1967  0.0418  0.2385  1073.4652  0.151704 -398.151454 -398.144071 -398.143127 -398.183337  28.877 -1767.556056 -1778.920872 -1788.996784 -1644.325211
125994  gdb_125995                CC1CN2N=CC=C2O1       4.56401    1.319720    1.069480   3.0586   74.64 -0.2118  0.0349  0.2466  1109.0974  0.138834 -418.028929 -418.021588 -418.020644 -418.061010  28.007 -1702.941454 -1713.444072 -1722.926988 -1586.572420
125995  gdb_125996                CC1CN2N=CN=C2C1       4.55954    1.261690    1.027550   3.8903   76.91 -0.2472  0.0196  0.2668  1153.6613  0.151905 -398.173856 -398.166553 -398.165609 -398.205748  28.050 -1781.613513 -1793.028529 -1803.104441 -1658.388315
125996  gdb_125997                CC1CN2N=CN=C2N1       3.92336    1.425460    1.193560   4.4369   73.12 -0.2155  0.0311  0.2466  1043.5191  0.140361 -414.216516 -414.209285 -414.208341 -414.248358  27.678 -1659.778875 -1670.349892 -1679.832808 -1542.899676
125997  gdb_125998                CC1CN2N=CN=C2O1       4.57831    1.355320    1.099370   4.4706   69.58 -0.2340  0.0223  0.2564  1071.2232  0.127575 -434.092484 -434.085315 -434.084371 -434.124593  26.692 -1594.218617 -1603.939987 -1612.829907 -1484.244528
125998  gdb_125999              CC1CN2N=NC(C)=C12       2.72767    1.526650    1.046340   5.1631   79.69 -0.2374  0.0127  0.2501  1162.1292  0.148461 -398.104411 -398.095984 -398.095040 -398.138043  30.563 -1738.036150 -1748.745846 -1758.821758 -1615.902818
125999  gdb_126000              CC1CN2N=NC(N)=C12       2.80090    1.531490    1.055220   4.8577   76.65 -0.2051  0.0143  0.2194  1128.6783  0.137979 -414.150459 -414.142389 -414.141445 -414.183174  30.153 -1618.327513 -1628.372050 -1637.854966 -1501.996130
126000  gdb_126001              CC1CN2N=NC(O)=C12       2.84949    1.525820    1.056240   3.9640   72.48 -0.2213  0.0074  0.2287  1107.7896  0.125713 -434.029810 -434.022112 -434.021168 -434.062161  28.897 -1554.890118 -1564.279536 -1573.169456 -1445.067886
126001  gdb_126002                CC1CN2N=NC=C2C1       4.64918    1.228990    1.008220   5.5171   77.47 -0.2452  0.0104  0.2556  1167.9805  0.151194 -398.146426 -398.139073 -398.138129 -398.178340  28.343 -1764.400941 -1775.784582 -1785.860494 -1641.189549
126002  gdb_126003                CC1CN2N=NC=C2N1       3.92389    1.391750    1.178510   6.0184   73.92 -0.2134  0.0170  0.2303  1053.5996  0.139596 -414.185038 -414.177784 -414.176839 -414.216861  27.993 -1640.026147 -1650.582731 -1660.065019 -1523.135025
126003  gdb_126004                CC1CN2N=NC=C2O1       4.70949    1.308600    1.069040   5.5762   70.59 -0.2301  0.0087  0.2388  1090.2733  0.126720 -434.060942 -434.053740 -434.052795 -434.092956  27.105 -1574.425729 -1584.126390 -1593.015683 -1464.392025
126004  gdb_126005                CC1CNC2=C1C=NN2       3.04286    1.561780    1.079890   3.1901   77.99 -0.1897  0.0412  0.2309  1102.8283  0.151781 -398.142113 -398.134489 -398.133545 -398.174151  29.641 -1761.694494 -1772.908080 -1782.983992 -1638.560913
126005  gdb_126006                CC1CNC2=C1C=NO2       3.08067    1.563480    1.086450   4.1925   74.72 -0.2034  0.0110  0.2145  1084.5391  0.138582 -417.997113 -417.989690 -417.988746 -418.029049  28.646 -1682.976628 -1693.427790 -1702.910706 -1566.516605
126006  gdb_126007                CC1CNC2=C1N=NN2       3.02092    1.621370    1.105930   5.0609   74.65 -0.2033  0.0142  0.2175  1068.2289  0.139399 -414.176714 -414.169226 -414.168282 -414.208692  28.835 -1634.802762 -1645.212509 -1654.695425 -1518.008904
126007  gdb_126008                CC1CNC2=C1N=NO2       1.98642    1.862930    1.001440   4.8778   77.62 -0.2223 -0.0567  0.1656  1135.5031  0.124976 -434.088544 -434.080092 -434.079148 -434.122013  30.554 -1591.746232 -1600.662507 -1609.552427 -1482.625554
126008  gdb_126009                CC1CNC2=C1NN=C2       2.98542    1.594160    1.085950   3.0081   78.22 -0.1853  0.0266  0.2119  1097.5603  0.151885 -398.138691 -398.131124 -398.130179 -398.170651  29.497 -1759.547159 -1770.796513 -1780.871797 -1636.364632
126009  gdb_126010                CC1CNC2=C1NN=N2       3.06437    1.602400    1.100640   5.0276   74.51 -0.1987  0.0023  0.2010  1070.8700  0.139694 -414.176349 -414.168950 -414.168006 -414.208217  28.532 -1634.573721 -1645.039316 -1654.522232 -1517.710838
126010  gdb_126011                CC1CNC2=C1ON=C2       2.97005    1.624810    1.098960   3.8142   74.75 -0.2023 -0.0063  0.1960  1075.1111  0.138687 -417.988566 -417.981177 -417.980233 -418.020501  28.443 -1677.613309 -1688.085806 -1697.568722 -1561.152658
126011  gdb_126012                CC1CNC2=C1ON=N2       3.03739    1.629740    1.110920   4.8332   71.63 -0.2123 -0.0360  0.1763  1050.3803  0.125813 -434.031294 -434.023832 -434.022887 -434.063289  28.315 -1555.821342 -1565.358851 -1574.248144 -1445.775716
126012  gdb_126013                CC1CNC2=CC=NN12       2.96187    1.744320    1.147220   3.3804   78.34 -0.1973  0.0411  0.2384  1054.0108  0.151700 -398.152604 -398.145173 -398.144229 -398.184462  28.956 -1768.277691 -1779.612386 -1789.688298 -1645.031159
126013  gdb_126014                CC1CNC2=CN=NN12       3.00491    1.736970    1.152460   5.7380   74.08 -0.2138  0.0170  0.2308  1033.5406  0.139633 -414.185943 -414.178642 -414.177697 -414.217736  28.045 -1640.594043 -1651.121134 -1660.603422 -1523.684096
126014  gdb_126015                CC1CNC2=CNN=C12       2.95160    1.632930    1.099530   2.0349   78.45 -0.1868  0.0273  0.2141  1088.3428  0.151522 -398.143429 -398.135785 -398.134840 -398.175367  29.918 -1762.520296 -1773.721332 -1783.796616 -1639.323964
126015  gdb_126016                CC1CNC2=CON=C12       2.96677    1.629200    1.099870   3.8777   74.41 -0.2080 -0.0022  0.2058  1072.5134  0.138592 -417.994827 -417.987468 -417.986524 -418.026604  28.685 -1681.542142 -1692.033465 -1701.516381 -1564.982346
126016  gdb_126017                CC1CNC2=NC=NN12       3.07976    1.738030    1.242940   4.1946   72.83 -0.2155  0.0312  0.2467   998.8234  0.140393 -414.216805 -414.209550 -414.208605 -414.248644  27.735 -1659.960225 -1670.516182 -1679.998470 -1543.079144
126017  gdb_126018                CC1CNC2=NNC=C12       3.05139    1.579580    1.088510   2.1206   78.17 -0.1901  0.0308  0.2209  1096.3312  0.151534 -398.148426 -398.140767 -398.139823 -398.180365  29.932 -1765.655959 -1776.847582 -1786.923494 -1642.460254
126018  gdb_126019                CC1CNC2=NNN=C12       3.03678    1.640420    1.115570   1.7990   74.25 -0.2045  0.0040  0.2084  1061.0698  0.139828 -414.188076 -414.180522 -414.179578 -414.220021  28.887 -1641.932519 -1652.300850 -1661.783767 -1525.117954
126019  gdb_126020                CC1CNC2=NOC=C12       3.05969    1.575930    1.088180   4.1302   74.09 -0.2204  0.0043  0.2247  1081.1283  0.138721 -418.001434 -417.994091 -417.993147 -418.033187  28.643 -1685.688094 -1696.189457 -1705.672373 -1569.113237
126020  gdb_126021                CC1CNC2=NON=C12       3.03013    1.637190    1.113090   5.3663   70.58 -0.2354 -0.0285  0.2068  1048.3877  0.126371 -434.026139 -434.018844 -434.017900 -434.057906  28.043 -1552.586533 -1562.228836 -1571.118756 -1442.397835
126021  gdb_126022                CC1COC2=C1C=NN2       3.09345    1.575710    1.099690   2.5248   73.63 -0.2027  0.0392  0.2419  1076.8404  0.139112 -418.018434 -418.010889 -418.009945 -418.050810  28.672 -1696.355747 -1706.730354 -1716.213270 -1580.171828
126022  gdb_126023                CC1COC2=C1C=NO2       3.11904    1.584470    1.123080   4.5992   70.12 -0.2205  0.0056  0.2260  1051.6925  0.125990 -437.871471 -437.864082 -437.863138 -437.904433  27.547 -1616.406081 -1625.990026 -1634.879946 -1507.327446
126023  gdb_126024                CC1COC2=C1N=NN2       3.06070    1.636970    1.131510   3.9794   70.28 -0.2174  0.0097  0.2271  1040.4996  0.126663 -434.050978 -434.043530 -434.042585 -434.083643  27.880 -1568.173229 -1577.719523 -1586.608816 -1458.548034
126024  gdb_126025                CC1COC2=C1N=NO2       2.00967    1.871710    1.009600   5.0043   73.19 -0.2389 -0.0704  0.1685  1113.9135  0.112493 -453.964835 -453.956596 -453.955652 -453.998307  29.243 -1526.388660 -1534.550042 -1542.846966 -1424.007429
126025  gdb_126026                CC1COC2=C1NN=C2       3.03414    1.604720    1.100880   3.5927   74.22 -0.2002  0.0198  0.2200  1073.8754  0.139080 -418.013566 -418.006055 -418.005111 -418.045718  28.650 -1693.301034 -1703.696975 -1713.179891 -1576.976553
126026  gdb_126027                CC1COC2=C1NN=N2       3.11399    1.615920    1.118060   5.9896   70.47 -0.2161 -0.0059  0.2102  1046.5960  0.126924 -434.050217 -434.042870 -434.041926 -434.082374  27.612 -1567.695695 -1577.305367 -1586.195287 -1457.751725
126027  gdb_126028                CC1COC2=C1ON=C2       3.01130    1.636790    1.116870   3.3639   70.84 -0.2171 -0.0132  0.2039  1050.3876  0.125831 -437.862095 -437.854751 -437.853807 -437.894336  27.616 -1610.522556 -1620.134739 -1629.024659 -1500.991488
126028  gdb_126029                CC1COC2=C1ON=N2       3.07048    1.648020    1.138350   5.0390   67.71 -0.2279 -0.0441  0.1837  1022.1266  0.112874 -453.904032 -453.896492 -453.895548 -453.939400  27.467 -1488.234230 -1496.834241 -1505.131165 -1387.042756
126029  gdb_126030                CC1COC2=CC=NN12       3.00600    1.753070    1.160140   2.6802   74.17 -0.2129  0.0340  0.2470  1032.6603  0.138971 -418.026853 -418.019503 -418.018559 -418.058892  27.983 -1701.638746 -1712.135716 -1721.618632 -1585.243356
126030  gdb_126031                CC1COC2=CN=NN12       3.05028    1.744960    1.166090   5.1793   70.05 -0.2310  0.0085  0.2395  1012.2467  0.126852 -434.058590 -434.051365 -434.050421 -434.090588  27.071 -1572.949827 -1582.636056 -1591.525976 -1462.906084
126031  gdb_126032                CC1COC2=CNN=C12       2.99682    1.642620    1.114000   0.4951   74.31 -0.2036  0.0205  0.2241  1065.2356  0.138833 -418.018471 -418.010920 -418.009976 -418.050582  28.938 -1696.378965 -1706.749806 -1716.232722 -1580.028756
126032  gdb_126033                CC1COC2=CON=C12       3.01192    1.637740    1.113140   2.9594   70.43 -0.2276 -0.0109  0.2167  1050.2855  0.125866 -437.868268 -437.860991 -437.860047 -437.900251  27.684 -1614.396169 -1624.050395 -1632.940315 -1504.703204
126033  gdb_126034                CC1COC2=NC=NN12       3.06967    1.770570    1.228960   4.3266   68.85 -0.2344  0.0229  0.2573   987.2079  0.127602 -434.090019 -434.082742 -434.081798 -434.122901  26.687 -1592.671808 -1602.325406 -1611.215326 -1483.182782
126034  gdb_126035                CC1COC2=NNC=C12       3.10313    1.591260    1.104280   3.5036   73.92 -0.2098  0.0230  0.2328  1072.7710  0.138995 -418.023874 -418.016335 -418.015391 -418.056013  28.814 -1699.769396 -1710.147768 -1719.630684 -1583.436758
126035  gdb_126036                CC1COC2=NNN=C12       3.08267    1.652840    1.133840   2.0988   70.02 -0.2247 -0.0045  0.2202  1036.9577  0.127249 -434.061825 -434.054387 -434.053443 -434.094056  27.772 -1574.979819 -1584.532389 -1593.422309 -1465.082285
126036  gdb_126037                CC1COC2=NOC=C12       3.10942    1.587260    1.104440   4.9759   69.95 -0.2463 -0.0061  0.2402  1057.7702  0.126104 -437.874593 -437.867328 -437.866384 -437.906708  27.490 -1618.365164 -1628.026920 -1636.916840 -1508.755029
126037  gdb_126038                CC1COC2=NON=C12       3.07273    1.648770    1.130090   5.2604   66.52 -0.2625 -0.0409  0.2216  1025.2504  0.113736 -453.897199 -453.890006 -453.889062 -453.929319  26.857 -1483.946461 -1492.764217 -1501.061141 -1380.716838
126038  gdb_126039                CC1NC1C1=CC=NN1       3.68638    1.100150    1.085700   3.7718   78.73 -0.2257  0.0240  0.2497  1197.0929  0.150606 -398.130807 -398.122857 -398.121912 -398.163713  30.110 -1754.599878 -1765.608896 -1775.684180 -1632.010974
126039  gdb_126040                CC1NC1C1=CC=NO1       3.80777    1.154020    1.033740   4.2065   76.78 -0.2419 -0.0121  0.2298  1186.3168  0.137058 -417.978072 -417.970189 -417.969245 -418.011144  29.375 -1671.028229 -1681.190737 -1690.673653 -1555.281057
126040  gdb_126041                CC1NC1C1=CN=NN1       3.77847    1.063050    1.054060   5.8341   75.00 -0.2430 -0.0007  0.2423  1201.3769  0.138171 -414.163009 -414.155082 -414.154138 -414.196226  29.341 -1626.202751 -1636.337022 -1645.819938 -1510.186377
126041  gdb_126042                CC1NC1C1=CN=NO1       3.91763    1.141190    1.024610   5.1587   73.31 -0.2567 -0.0378  0.2189  1171.3630  0.124483 -434.020033 -434.012160 -434.011215 -434.053112  28.948 -1548.754963 -1558.034566 -1566.923858 -1439.389557
126042  gdb_126043                CC1NC1C1=CNN=C1       3.71913    1.054100    1.030400   3.4835   78.43 -0.2243  0.0234  0.2477  1233.9379  0.150277 -398.125290 -398.117201 -398.116256 -398.158599  30.417 -1751.137911 -1762.059705 -1772.134989 -1628.801893
126043  gdb_126044                CC1NC1C1=CNN=N1       3.79254    1.072670    1.050090   3.1005   74.61 -0.2392  0.0018  0.2409  1201.3384  0.138153 -414.164956 -414.157050 -414.156106 -414.198053  29.395 -1627.424511 -1637.571959 -1647.054875 -1511.332836
126044  gdb_126045                CC1NC1C1=CON=C1       3.73273    1.040010    1.036300   3.9696   74.19 -0.2444 -0.0093  0.2351  1220.4729  0.137168 -417.976096 -417.968201 -417.967257 -418.009261  29.297 -1669.788271 -1679.943249 -1689.426165 -1554.099457
126045  gdb_126046                CC1NC1C1=CON=N1       3.77396    1.065860    1.054780   3.8379   70.95 -0.2549 -0.0370  0.2179  1186.9740  0.124533 -434.019976 -434.012112 -434.011168 -434.053140  28.873 -1548.719195 -1558.004446 -1566.894366 -1439.407127
126046  gdb_126047                CC1NC1C1=NC=NN1       3.75382    1.126700    1.108690   3.6252   74.03 -0.2476  0.0098  0.2574  1161.1079  0.139182 -414.194950 -414.187173 -414.186229 -414.227770  28.896 -1646.246016 -1656.474413 -1665.957329 -1529.980521
126047  gdb_126048                CC1NC1C1=NC=NO1       3.87621    1.177030    1.060410   3.0819   71.84 -0.2652 -0.0268  0.2385  1149.5613  0.125659 -434.043717 -434.036011 -434.035067 -434.076658  28.183 -1563.616886 -1573.001283 -1581.891203 -1454.164884
126048  gdb_126049                CC1NC1C1=NNC=C1       3.73068    1.082350    1.041000   1.0693   78.73 -0.2286  0.0240  0.2527  1221.5570  0.150203 -398.128187 -398.120126 -398.119182 -398.161303  30.503 -1752.955804 -1763.895169 -1773.971081 -1630.498678
126049  gdb_126050                CC1NC1C1=NNC=N1       3.86532    1.135450    1.031160   1.7766   74.88 -0.2392  0.0077  0.2469  1190.3555  0.138747 -414.188782 -414.180926 -414.179981 -414.221873  29.189 -1642.375541 -1652.554364 -1662.036653 -1526.280101
126050  gdb_126051                CC1NC1C1=NNN=C1       3.78920    1.085000    1.050460   1.6679   74.40 -0.2443 -0.0021  0.2422  1196.3805  0.138799 -414.170012 -414.162121 -414.161177 -414.203139  29.174 -1630.597197 -1640.754057 -1650.236973 -1514.524347
126051  gdb_126052                CC1NC1C1=NOC=C1       3.76725    1.083060    1.036280   2.2615   74.68 -0.2534 -0.0091  0.2443  1204.9126  0.137071 -417.978599 -417.970714 -417.969770 -418.011648  29.422 -1671.358926 -1681.520180 -1691.003096 -1555.597321
126052  gdb_126053                CC1NC1C1=NOC=N1       3.87987    1.128890    1.041870   2.1938   70.93 -0.2578 -0.0264  0.2314  1171.5514  0.125511 -434.040698 -434.032979 -434.032035 -434.073804  28.238 -1561.722436 -1571.098676 -1579.988596 -1452.373973
126053  gdb_126054                CC1NC1C1=NON=C1       3.78751    1.087120    1.044650   4.2821   70.79 -0.2691 -0.0426  0.2265  1182.1355  0.124949 -434.003108 -433.995327 -433.994382 -434.036199  28.510 -1538.134373 -1547.471707 -1556.360999 -1428.776497
126054  gdb_126055                CC1NC1C1=NON=N1       3.94493    1.123270    1.030270   3.7427   67.89 -0.2722 -0.0698  0.2023  1159.5451  0.112446 -450.044690 -450.036989 -450.036045 -450.077830  27.869 -1415.623281 -1424.121635 -1432.418559 -1312.673527
126055  gdb_126056                CC1NCC2=C1N=NN2       3.02276    1.623890    1.114500   4.4412   74.40 -0.2245 -0.0014  0.2231  1063.3272  0.139300 -414.175264 -414.167765 -414.166820 -414.207325  28.624 -1633.892874 -1644.295718 -1653.778007 -1517.151100
126056  gdb_126057                CC1NCC2=C1N=NO2       2.98673    1.623680    1.111070   3.9185   72.00 -0.2351 -0.0414  0.1937  1052.3765  0.124433 -434.033191 -434.024986 -434.024042 -434.067315  29.183 -1557.011726 -1566.082996 -1574.972916 -1448.302067
126057  gdb_126058                CC1NCC2=C1NN=N2       3.05520    1.605170    1.110420   4.5770   74.39 -0.2248 -0.0013  0.2235  1065.7984  0.139335 -414.175190 -414.167706 -414.166762 -414.207252  28.614 -1633.846438 -1644.258695 -1653.741611 -1517.105291
126058  gdb_126059                CC1NCC2=C1ON=N2       3.02151    1.626340    1.117010   3.9780   72.12 -0.2346 -0.0410  0.1936  1047.6267  0.124637 -434.032967 -434.024872 -434.023928 -434.066160  29.125 -1556.871164 -1566.011460 -1574.901380 -1447.577294
126059  gdb_126060                CC1NCC2=CON=C12       3.05875    1.576600    1.151170   2.7896   73.25 -0.2394 -0.0125  0.2269  1053.4058  0.138680 -417.992359 -417.984943 -417.983999 -418.024457  28.461 -1679.993450 -1690.449005 -1699.931921 -1563.635084
126060  gdb_126061                CC1NCC2=NNN=C12       3.03722    1.637680    1.120370   1.1107   74.11 -0.2219 -0.0073  0.2146  1058.8948  0.139799 -414.183658 -414.176207 -414.175263 -414.215596  28.528 -1639.160185 -1649.593149 -1659.076065 -1522.341227
126061  gdb_126062                CC1NCC2=NOC=C12       3.11310    1.539690    1.135850   2.9230   73.19 -0.2399 -0.0127  0.2272  1062.4865  0.138648 -417.992249 -417.984848 -417.983903 -418.024344  28.464 -1679.924424 -1690.389392 -1699.871680 -1563.564175
126062  gdb_126063                CC1NCC2=NON=C12       3.09174    1.595200    1.164050   3.6263   69.56 -0.2536 -0.0455  0.2081  1029.5033  0.126336 -434.017003 -434.009685 -434.008740 -434.049042  27.792 -1546.853611 -1556.481481 -1565.370774 -1436.835595
126063  gdb_126064                CC1OC1C1=CC=NN1       3.77759    1.115900    1.079580   2.7836   75.04 -0.2351  0.0128  0.2479  1175.4882  0.137705 -418.012396 -418.004516 -418.003572 -418.045280  29.417 -1692.566848 -1702.731239 -1712.214155 -1576.701704
126064  gdb_126065                CC1OC1C1=CC=NO1       3.90133    1.164830    1.030610   3.5425   73.00 -0.2529 -0.0241  0.2288  1165.9084  0.124184 -437.860392 -437.852578 -437.851634 -437.893493  28.638 -1609.453908 -1618.771162 -1627.661082 -1500.462498
126065  gdb_126066                CC1OC1C1=CN=NN1       3.89595    1.076530    1.038400   4.7593   71.42 -0.2533 -0.0101  0.2432  1183.4330  0.125262 -434.044826 -434.036994 -434.036050 -434.077976  28.613 -1564.312794 -1573.618124 -1582.508045 -1454.991941
126066  gdb_126067                CC1OC1C1=CN=NO1       4.01157    1.149820    1.023780   4.0277   69.52 -0.2689 -0.0492  0.2197  1150.6829  0.111575 -453.901506 -453.893699 -453.892755 -453.934608  28.230 -1486.649142 -1495.081608 -1503.378532 -1384.035733
126067  gdb_126068                CC1OC1C1=CNN=C1       3.82323    1.070630    1.019680   3.5174   74.81 -0.2338  0.0156  0.2494  1212.9346  0.137517 -418.008794 -418.000827 -417.999883 -418.041938  29.621 -1690.306561 -1700.416358 -1709.899274 -1574.604569
126068  gdb_126069                CC1OC1C1=CNN=N1       3.89646    1.083340    1.043880   3.2436   70.91 -0.2499 -0.0063  0.2436  1180.8245  0.125278 -434.047312 -434.039508 -434.038563 -434.080358  28.649 -1565.872781 -1575.195682 -1584.084975 -1456.486667
126069  gdb_126070                CC1OC1C1=CON=C1       3.83750    1.051220    1.028550   2.8742   70.58 -0.2557 -0.0177  0.2379  1200.2045  0.124289 -437.858522 -437.850720 -437.849776 -437.891639  28.560 -1608.280467 -1617.605250 -1626.495170 -1499.299096
126070  gdb_126071                CC1OC1C1=CON=N1       3.88147    1.077310    1.045270   2.8581   67.34 -0.2671 -0.0454  0.2217  1167.4649  0.111633 -453.901413 -453.893647 -453.892703 -453.934507  28.141 -1486.590784 -1495.048978 -1503.345902 -1383.972355
126071  gdb_126072                CC1OC1C1=NC=NO1       3.95690    1.185650    1.066890   2.3693   68.01 -0.2791 -0.0385  0.2406  1126.3912  0.112740 -453.924672 -453.917044 -453.916100 -453.957576  27.461 -1501.186016 -1509.730806 -1518.027730 -1398.448360
126072  gdb_126073                CC1OC1C1=NNC=C1       3.88329    1.123120    1.010680   3.4370   75.57 -0.2376  0.0121  0.2497  1203.3785  0.137377 -418.009278 -418.001343 -418.000399 -418.042348  29.690 -1690.610275 -1700.740153 -1710.223069 -1574.861847
126073  gdb_126074                CC1OC1C1=NNN=C1       3.99689    1.118060    1.005890   1.6535   71.29 -0.2537 -0.0134  0.2403  1184.5431  0.125964 -434.050453 -434.042684 -434.041740 -434.083520  28.376 -1567.843787 -1577.188651 -1586.078571 -1458.470851
126074  gdb_126075                CC1OC1C1=NOC=C1       3.88537    1.116940    1.027140   3.8276   71.51 -0.2643 -0.0202  0.2441  1181.7915  0.124142 -437.858221 -437.850455 -437.849511 -437.891242  28.648 -1608.091586 -1617.438960 -1626.328880 -1499.049975
126075  gdb_126076                CC1OC1C1=NOC=N1       3.96245    1.136360    1.049250   2.3927   67.06 -0.2749 -0.0356  0.2393  1147.7276  0.112675 -453.922846 -453.915233 -453.914289 -453.955795  27.469 -1500.040184 -1508.594387 -1516.891311 -1397.330766
126076  gdb_126077                CC1OC1C1=NON=C1       3.97342    1.108620    1.018840   3.9040   67.69 -0.2797 -0.0537  0.2260  1167.5819  0.112020 -453.881787 -453.874120 -453.873176 -453.914848  27.736 -1474.275292 -1482.795609 -1491.092533 -1371.636155
126077  gdb_126078                CC1OC1C1=NON=N1       4.02840    1.129880    1.037360   2.8104   64.08 -0.2899 -0.0789  0.2110  1136.1989  0.099564 -469.925710 -469.918101 -469.917157 -469.958743  27.132 -1353.233199 -1360.900731 -1368.604659 -1256.953865
126078  gdb_126079              CC1OC2=C(O1)C=NN2       4.83847    1.314800    1.071230   2.7095   67.22 -0.1934  0.0298  0.2232  1072.4300  0.114369 -453.932181 -453.924894 -453.923950 -453.964025  27.638 -1505.897981 -1514.656751 -1522.953675 -1402.495165
126079  gdb_126080              CC1OC2=C(O1)C=NO2       4.78756    1.333700    1.085540   3.7918   64.10 -0.2092 -0.0059  0.2032  1049.0440  0.101101 -473.781562 -473.774472 -473.773528 -473.813403  26.595 -1423.654141 -1431.647978 -1439.351906 -1326.987007
126080  gdb_126081              CC1OC2=C(O1)N=NO2       2.99999    1.361990    0.967890   3.8016   68.63 -0.2232 -0.0875  0.1357  1131.8883  0.087504 -489.879187 -489.871099 -489.870155 -489.912508  28.316 -1336.310536 -1342.788939 -1349.899871 -1246.949489
126081  gdb_126082                CC1OC2=CNN=C2O1       4.72933    1.342540    1.090130   2.0370   67.61 -0.2029  0.0226  0.2255  1061.1535  0.114200 -453.942232 -453.934873 -453.933928 -453.974195  27.847 -1512.205074 -1520.918664 -1529.214960 -1408.876932
126082  gdb_126083                CC1OC2=CON=C2O1       4.69732    1.344590    1.096120   3.9261   63.91 -0.2338 -0.0036  0.2301  1042.2946  0.101481 -473.792902 -473.785949 -473.785005 -473.824707  26.351 -1430.770093 -1438.849899 -1446.553827 -1334.080369
126083  gdb_126084                CC1OC2=NNN=C2O1       4.61312    1.393750    1.133760   1.9957   63.81 -0.2219 -0.0078  0.2142  1017.9736  0.102445 -469.981578 -469.974395 -469.973450 -470.013788  26.674 -1388.290871 -1396.225723 -1403.929023 -1291.495098
126084  gdb_126085                CC1OC2=NON=C2O1       4.58534    1.389240    1.130010   5.2375   60.37 -0.2601 -0.0361  0.2240  1005.9345  0.089191 -489.818826 -489.811976 -489.811032 -489.850599  25.632 -1298.433465 -1305.688724 -1312.799656 -1208.101035
126085  gdb_126086                CC1OCC2=C1C=NN2       3.17052    1.547180    1.105410   1.3587   74.19 -0.2294  0.0179  0.2474  1072.2817  0.138913 -418.019993 -418.012453 -418.011509 -418.052285  28.495 -1697.334034 -1707.711778 -1717.194694 -1581.097404
126086  gdb_126087                CC1OCC2=C1C=NO2       3.20021    1.548830    1.110500   2.0891   70.58 -0.2465 -0.0167  0.2298  1055.1986  0.125618 -437.869066 -437.861714 -437.860770 -437.901222  27.534 -1614.896922 -1624.504084 -1633.394004 -1505.312515
126087  gdb_126088                CC1OCC2=C1N=NN2       3.15700    1.603630    1.132240   3.5140   70.68 -0.2435 -0.0083  0.2353  1038.0432  0.126603 -434.053671 -434.046281 -434.045337 -434.085849  27.614 -1569.863111 -1579.445801 -1588.335721 -1459.932319
126088  gdb_126089                CC1OCC2=C1N=NO2       2.04272    1.827490    1.007480   2.8302   75.16 -0.2422 -0.0716  0.1707  1115.7954  0.111434 -453.943105 -453.934737 -453.933793 -453.976631  29.705 -1512.752889 -1520.833322 -1529.130246 -1410.405544
126089  gdb_126090                CC1OCC2=C1NN=C2       3.12692    1.573840    1.113360   1.5394   74.27 -0.2291  0.0181  0.2472  1066.8116  0.138969 -418.020043 -418.012514 -418.011569 -418.052326  28.481 -1697.365409 -1707.750056 -1717.232344 -1581.123132
126090  gdb_126091                CC1OCC2=C1NN=N2       3.19149    1.586150    1.127910   3.8404   70.66 -0.2436 -0.0081  0.2355  1040.6039  0.126629 -434.053551 -434.046170 -434.045225 -434.085744  27.607 -1569.787810 -1579.376147 -1588.265440 -1459.866431
126091  gdb_126092                CC1OCC2=C1ON=C2       3.11602    1.603790    1.128000   1.8834   70.82 -0.2457 -0.0163  0.2294  1043.7707  0.125707 -437.869185 -437.861829 -437.860884 -437.901355  27.511 -1614.971595 -1624.576248 -1633.465540 -1505.395974
126092  gdb_126093                CC1OCC2=C1ON=N2       3.13431    1.299880    0.962750   2.4703   76.25 -0.2423 -0.0719  0.1705  1163.2102  0.111538 -453.942786 -453.934392 -453.933447 -453.976315  29.655 -1512.552714 -1520.616832 -1528.913128 -1410.207251
126093  gdb_126094                CC1OCC2=CNN=C12       3.09202    1.608050    1.122240   2.8765   74.52 -0.2316  0.0129  0.2445  1060.5476  0.138747 -418.023547 -418.016011 -418.015067 -418.055849  28.629 -1699.564201 -1709.944455 -1719.427371 -1583.333846
126094  gdb_126095                CC1OCC2=CON=C12       3.10629    1.603860    1.117250   2.2313   70.50 -0.2552 -0.0194  0.2358  1047.0912  0.125599 -437.872556 -437.865210 -437.864266 -437.904745  27.585 -1617.086928 -1626.697856 -1635.587776 -1507.523229
126095  gdb_126096                CC1OCC2=NNC=C12       3.17196    1.561570    1.109920   2.9652   74.43 -0.2323  0.0128  0.2451  1068.9617  0.138694 -418.023466 -418.015924 -418.014979 -418.055810  28.646 -1699.513373 -1709.889861 -1719.372150 -1583.309373
126096  gdb_126097                CC1OCC2=NNN=C12       3.16547    1.619650    1.139140   0.8703   70.46 -0.2468 -0.0146  0.2322  1033.3008  0.127071 -434.062447 -434.055075 -434.054130 -434.094660  27.516 -1575.370130 -1584.964115 -1593.853407 -1465.461301
126097  gdb_126098                CC1OCC2=NOC=C12       3.18006    1.557690    1.104230   2.5612   70.40 -0.2563 -0.0197  0.2366  1056.0775  0.125547 -437.872446 -437.865105 -437.864160 -437.904647  27.602 -1617.017902 -1626.631967 -1635.521260 -1507.461733
126098  gdb_126099                CC1OCC2=NON=C12       3.15398    1.616660    1.129440   2.7911   66.84 -0.2747 -0.0534  0.2213  1023.7008  0.113216 -453.895757 -453.888504 -453.887559 -453.927891  26.922 -1483.041593 -1491.821699 -1500.117995 -1379.820755
126099  gdb_126100                CCC#Cc1ccn[nH]1       6.69806    0.660030    0.605330   2.9102   90.40 -0.2206 -0.0107  0.2099  1815.8344  0.137593 -380.877458 -380.868739 -380.867795 -380.912486  31.060 -1744.567891 -1754.206430 -1763.689346 -1630.304150
126100  gdb_126101                   CCC#Cc1ccno1       6.84819    0.665140    0.610840   3.7434   87.47 -0.2370 -0.0369  0.2001  1787.8255  0.124240 -400.726419 -400.717874 -400.716930 -400.761352  30.060 -1662.060498 -1670.919670 -1679.809590 -1554.474707
126101  gdb_126102                CCC#Cc1cnn[nH]1       6.87318    0.657400    0.604500   5.2628   86.24 -0.2369 -0.0274  0.2095  1793.9947  0.125424 -396.912948 -396.904391 -396.903447 -396.947913  30.047 -1618.234014 -1627.085029 -1635.974949 -1510.308114
126102  gdb_126103                   CCC#Cc1cnno1       7.03350    0.662370    0.609930   5.1487   83.62 -0.2533 -0.0574  0.1959  1765.6446  0.111802 -416.767443 -416.758959 -416.758015 -416.802375  29.480 -1539.199256 -1547.207526 -1555.504450 -1437.990212
126103  gdb_126104                CCC#Cc1c[nH]nc1       6.63524    0.648650    0.595230   2.2901   88.58 -0.2142  0.0082  0.2224  1837.9887  0.137535 -380.875972 -380.867232 -380.866288 -380.911104  31.156 -1743.635413 -1753.260774 -1762.743690 -1629.436933
126104  gdb_126105                CCC#Cc1c[nH]nn1       6.81235    0.659510    0.605800   4.2917   84.91 -0.2280 -0.0064  0.2216  1794.9948  0.125262 -396.910506 -396.901952 -396.901008 -396.945515  30.140 -1616.701637 -1625.554534 -1634.444454 -1508.803347
126105  gdb_126106                   CCC#Cc1cnoc1       6.67976    0.645200    0.592680   3.5091   84.18 -0.2337 -0.0227  0.2111  1824.2063  0.124259 -400.724741 -400.716173 -400.715229 -400.759743  30.154 -1661.007538 -1669.852277 -1678.742197 -1553.465045
126106  gdb_126107                   CCC#Cc1conn1       6.76221    0.656250    0.602660   4.2386   81.18 -0.2431 -0.0444  0.1987  1782.5764  0.111558 -416.765497 -416.756963 -416.756019 -416.800492  29.747 -1537.978123 -1545.955018 -1554.251942 -1436.808612
126107  gdb_126108                   CCC#Cc1ncno1       7.04573    0.677650    0.622970   3.1591   82.12 -0.2621 -0.0531  0.2090  1742.3727  0.112718 -416.787615 -416.779237 -416.778293 -416.822472  28.879 -1551.857367 -1559.932153 -1568.229077 -1450.601260
126108  gdb_126109                CCC#Cc1cc[nH]n1       6.52481    0.667170    0.609840   1.8044   88.89 -0.2180  0.0037  0.2217  1809.0848  0.137404 -380.874671 -380.865951 -380.865006 -380.909759  31.172 -1742.819024 -1752.456934 -1761.939223 -1628.592933
126109  gdb_126110                CCC#Cc1nc[nH]n1       6.72940    0.677670    0.620390   1.9059   84.20 -0.2317 -0.0088  0.2229  1765.8093  0.125859 -396.934423 -396.925890 -396.924945 -396.969428  29.907 -1631.709770 -1640.575845 -1649.465137 -1523.808970
126110  gdb_126111                CCC#Cc1cn[nH]n1       6.79999    0.663090    0.608720   0.8677   84.48 -0.2336 -0.0167  0.2170  1787.8666  0.126009 -396.916359 -396.907839 -396.906895 -396.951322  29.842 -1620.374448 -1629.248680 -1638.138600 -1512.447292
126111  gdb_126112                CCC#Cc1n[nH]nn1       7.00348    0.673330    0.618980   2.3247   80.42 -0.2513 -0.0332  0.2181  1746.7564  0.113657 -412.952912 -412.944543 -412.943599 -412.987775  28.888 -1494.707613 -1502.787419 -1511.084343 -1393.095080
126112  gdb_126113                   CCC#Cc1ccon1       6.63615    0.664310    0.608400   2.9842   84.37 -0.2460 -0.0277  0.2182  1792.1141  0.124174 -400.723389 -400.714838 -400.713893 -400.758354  30.150 -1660.159146 -1669.014553 -1677.903845 -1552.593435
126113  gdb_126114                   CCC#Cc1ncon1       6.85314    0.674120    0.618440   1.4360   79.82 -0.2579 -0.0413  0.2166  1750.1951  0.112651 -416.785275 -416.776890 -416.775946 -416.820158  28.959 -1550.388996 -1558.459390 -1566.756314 -1449.149204
126114  gdb_126115                   CCC#Cc1cnon1       6.83789    0.659230    0.605770   4.4564   80.54 -0.2617 -0.0558  0.2059  1776.1879  0.112108 -416.747671 -416.739261 -416.738317 -416.782518  29.209 -1526.792148 -1534.846853 -1543.143777 -1425.529766
126115  gdb_126116                   CCC#Cc1nnon1       6.99251    0.669030    0.615260   4.0308   77.03 -0.2738 -0.0763  0.1975  1736.9669  0.099561 -432.789325 -432.780973 -432.780029 -432.824169  28.642 -1404.326236 -1411.528157 -1419.232085 -1309.439346
126116  gdb_126117              CCC(=O)c1ccn[nH]1       4.44682    1.000410    0.824970   2.1563   77.65 -0.2563 -0.0536  0.2028  1361.4632  0.136986 -418.054407 -418.045864 -418.044920 -418.088466  30.604 -1718.929129 -1728.677481 -1738.160397 -1603.801307
126117  gdb_126118                 CCC(=O)c1ccno1       4.45672    1.020510    0.838860   0.3977   73.83 -0.2660 -0.0726  0.1934  1331.0749  0.123489 -437.904764 -437.896325 -437.895381 -437.938931  29.725 -1637.297738 -1646.222798 -1655.112718 -1528.975252
126118  gdb_126119                 CCC(=O)c1cnno1       4.61218    1.005990    0.834270   2.0995   69.80 -0.2800 -0.0902  0.1898  1316.8251  0.110878 -453.943754 -453.935330 -453.934386 -453.977932  29.288 -1513.160142 -1521.205435 -1529.502359 -1411.221933
126119  gdb_126120              CCC(=O)c1c[nH]nc1       4.52613    0.968550    0.805690   1.5993   76.20 -0.2426 -0.0325  0.2101  1385.3868  0.137162 -418.056733 -418.048216 -418.047272 -418.090835  30.503 -1720.388715 -1730.153382 -1739.636298 -1605.287876
126120  gdb_126121              CCC(=O)c1c[nH]nn1       4.55793    1.000190    0.828460   2.9026   72.58 -0.2513 -0.0434  0.2079  1340.8159  0.124679 -434.093397 -434.084982 -434.084037 -434.127527  29.690 -1594.791533 -1603.731026 -1612.620319 -1486.085639
126121  gdb_126122                 CCC(=O)c1cnoc1       4.57579    0.959750    0.801150   3.1867   71.96 -0.2614 -0.0553  0.2061  1375.0597  0.123648 -437.903679 -437.895243 -437.894298 -437.937908  29.707 -1636.616891 -1645.543834 -1654.433126 -1528.333310
126122  gdb_126123                 CCC(=O)c1conn1       4.53314    0.992800    0.822600   0.7286   69.11 -0.2668 -0.0649  0.2019  1331.5008  0.110686 -453.946604 -453.938111 -453.937167 -453.980774  29.591 -1514.948543 -1522.950538 -1531.247462 -1413.005313
126123  gdb_126124                 CCC(=O)c1ncno1       4.54508    1.039310    0.854710   1.6893   68.76 -0.2778 -0.0880  0.1898  1296.3263  0.111767 -453.960794 -453.952474 -453.951530 -453.995058  28.677 -1523.852896 -1531.963450 -1540.260374 -1421.968652
126124  gdb_126125              CCC(=O)c1cc[nH]n1       4.48010    1.004050    0.828490   4.1498   76.55 -0.2413 -0.0353  0.2061  1360.6919  0.136868 -418.057523 -418.048959 -418.048015 -418.091780  30.695 -1720.884447 -1730.619621 -1740.102537 -1605.880872
126125  gdb_126126              CCC(=O)c1cn[nH]n1       4.61849    0.995950    0.827530   2.7699   72.07 -0.2552 -0.0514  0.2038  1341.9146  0.125373 -434.097261 -434.088872 -434.087927 -434.131404  29.430 -1597.216228 -1606.172036 -1615.061329 -1488.518491
126126  gdb_126127                 CCC(=O)c1ccon1       4.53465    0.996430    0.825130   1.3405   71.95 -0.2617 -0.0613  0.2005  1348.3841  0.123523 -437.903955 -437.895515 -437.894571 -437.938205  29.783 -1636.790083 -1645.714516 -1654.604436 -1528.519680
126127  gdb_126128                 CCC(=O)c1ncon1       4.62928    1.013910    0.840260   2.0383   67.49 -0.2673 -0.0724  0.1949  1313.5645  0.111846 -453.961529 -453.953214 -453.952270 -453.995889  28.678 -1524.314115 -1532.427806 -1540.724730 -1422.490112
126128  gdb_126129                 CCC(=O)c1cnon1       4.64030    0.986720    0.821850   1.6137   68.06 -0.2776 -0.0829  0.1947  1334.0959  0.111335 -453.926717 -453.918389 -453.917444 -453.960877  28.925 -1502.469272 -1510.574805 -1518.871102 -1400.519767
126129  gdb_126130                 CCC(=O)c1nnon1       4.67594    1.006540    0.836710   2.8051   64.62 -0.2839 -0.0984  0.1855  1300.6312  0.098535 -469.964252 -469.955896 -469.954951 -469.998557  28.600 -1377.418651 -1384.617434 -1392.320734 -1281.937509
126130  gdb_126131                 CCC(=O)n1cccn1       4.44745    1.079060    0.877650   1.3364   77.15 -0.2609 -0.0418  0.2191  1299.1428  0.136698 -418.064557 -418.056200 -418.055255 -418.098351  30.127 -1725.298345 -1735.163414 -1744.645702 -1610.004234
126131  gdb_126132                 CCC(=O)n1ccnn1       4.51567    1.076090    0.878310   1.2861   72.42 -0.2747 -0.0622  0.2125  1279.4816  0.124353 -434.096753 -434.088456 -434.087512 -434.130630  29.340 -1596.897453 -1605.910993 -1614.800913 -1488.032799
126132  gdb_126133                 CCC(=O)n1cncn1       4.58377    1.070640    0.877190   1.8193   71.82 -0.2842 -0.0571  0.2271  1279.2841  0.125202 -434.123044 -434.114813 -434.113868 -434.156829  28.960 -1613.395292 -1622.450247 -1631.339540 -1504.472908
126133  gdb_126134                 CCC(=O)n1cnnc1       4.61119    1.036660    0.855290   4.8474   70.96 -0.2699 -0.0594  0.2105  1301.1200  0.124730 -434.108975 -434.100702 -434.099757 -434.142722  29.280 -1604.566868 -1613.595468 -1622.484760 -1495.620638
126134  gdb_126135                 CCC(=O)n1cnnn1       4.61782    1.067030    0.876010   3.5290   67.73 -0.2986 -0.0773  0.2213  1263.1319  0.112204 -450.135351 -450.127141 -450.126197 -450.169205  28.467 -1472.513874 -1480.692827 -1488.989751 -1370.012162
126135  gdb_126136                 CCC(=O)n1nccn1       4.51899    1.094930    0.890950   2.9675   73.60 -0.2810 -0.0580  0.2231  1269.3991  0.124813 -434.098632 -434.090395 -434.089451 -434.132434  29.079 -1598.076543 -1607.127733 -1616.017653 -1489.164826
126136  gdb_126137                 CCC(=O)n1ncnn1       4.60020    1.089960    0.890750   1.3183   68.76 -0.2924 -0.0793  0.2131  1251.1376  0.112508 -450.134133 -450.125961 -450.125016 -450.168010  28.267 -1471.749568 -1479.952366 -1488.248663 -1369.262289
126137  gdb_126138                 CCC(=O)n1nnnn1       4.69186    1.078460    0.886400   4.2612   64.64 -0.3112 -0.0985  0.2128  1238.3971  0.099453 -466.152249 -466.144084 -466.143139 -466.186225  27.803 -1334.513350 -1341.831360 -1349.534661 -1238.465568
126138  gdb_126139                CCC(C)C1=CC=NN1       3.68024    0.913180    0.887970   2.7815   84.79 -0.2301  0.0287  0.2588  1439.4469  0.183946 -383.304476 -383.295091 -383.294147 -383.339594  34.527 -2011.840290 -2024.615118 -2036.470018 -1870.891101
126139  gdb_126140                CCC(C)C1=CC=NO1       3.72285    0.934970    0.911090   3.0227   81.72 -0.2498 -0.0047  0.2451  1400.4620  0.170734 -403.158540 -403.149333 -403.148389 -403.193339  33.521 -1932.535075 -1944.533047 -1955.794951 -1798.123274
126140  gdb_126141                CCC(C)C1=CN=NN1       3.69011    0.968460    0.832890   5.0031   80.71 -0.2481  0.0042  0.2523  1423.6395  0.171973 -399.340724 -399.331568 -399.330624 -399.375593  33.429 -1885.982065 -1898.011412 -1909.273316 -1751.254000
126141  gdb_126142                CCC(C)C1=CN=NO1       3.80259    0.930900    0.902040   4.1854   78.19 -0.2664 -0.0323  0.2341  1384.0255  0.158227 -419.200630 -419.191448 -419.190504 -419.235370  33.071 -1810.342757 -1821.467237 -1832.136145 -1682.271308
126142  gdb_126143                CCC(C)C1=CNN=C1       3.69510    0.886550    0.864030   2.2217   84.45 -0.2317  0.0267  0.2584  1465.3916  0.183954 -383.301817 -383.292463 -383.291519 -383.336748  34.541 -2010.171743 -2022.966024 -2034.820924 -1869.105210
126143  gdb_126144                CCC(C)C1=CNN=N1       3.66229    0.986420    0.833830   3.9019   80.84 -0.2481  0.0030  0.2511  1419.1409  0.171856 -399.341446 -399.332323 -399.331379 -399.376094  33.521 -1886.435126 -1898.485181 -1909.747085 -1751.568382
126144  gdb_126145                CCC(C)C1=CON=C1       3.66594    0.947180    0.810080   3.3955   80.33 -0.2526 -0.0071  0.2455  1450.8112  0.170902 -403.152254 -403.143156 -403.142212 -403.186917  33.398 -1928.590553 -1940.656924 -1951.918828 -1794.093412
126145  gdb_126146                CCC(C)C1=CON=N1       3.66540    0.983350    0.827950   3.6986   77.16 -0.2663 -0.0353  0.2309  1407.0657  0.158320 -419.197243 -419.188185 -419.187240 -419.231774  32.953 -1808.217384 -1819.419675 -1830.087955 -1680.014785
126146  gdb_126147                CCC(C)C1=NC=NN1       3.73795    1.006180    0.845010   3.1337   80.26 -0.2529  0.0167  0.2696  1401.8815  0.172735 -399.369489 -399.360397 -399.359453 -399.404420  33.139 -1904.032361 -1916.101869 -1927.363773 -1769.343202
126147  gdb_126148                CCC(C)C1=NC=NO1       3.77293    0.960430    0.926450   2.0953   77.01 -0.2824 -0.0195  0.2629  1361.6332  0.159310 -419.224067 -419.214982 -419.214038 -419.259153  32.354 -1825.049686 -1836.235034 -1846.903942 -1697.195354
126148  gdb_126149                CCC(C)C1=NNC=C1       3.66751    0.912760    0.884700   1.9362   84.80 -0.2388  0.0279  0.2667  1443.6289  0.183772 -383.304997 -383.295630 -383.294686 -383.339949  34.669 -2012.167222 -2024.953345 -2036.808245 -1871.113866
126149  gdb_126150                CCC(C)C1=NNC=N1       3.83774    0.994110    0.852360   2.4220   80.34 -0.2559  0.0134  0.2693  1402.5052  0.172397 -399.368675 -399.359523 -399.358579 -399.403485  33.352 -1903.521569 -1915.553426 -1926.815330 -1768.756481
126150  gdb_126151                CCC(C)C1=NNN=C1       3.73362    0.916790    0.881310   0.5648   80.46 -0.2564  0.0008  0.2571  1421.3190  0.172435 -399.346915 -399.337721 -399.336777 -399.382115  33.319 -1889.866973 -1901.872475 -1913.134379 -1755.346613
126151  gdb_126152                CCC(C)C1=NNN=N1       3.80507    0.943640    0.911620   1.8892   76.82 -0.2833 -0.0234  0.2599  1373.4026  0.160236 -415.388174 -415.379121 -415.378177 -415.423098  32.349 -1767.153195 -1778.357996 -1789.026904 -1638.837017
126152  gdb_126153                CCC(C)C1=NOC=C1       3.70036    0.910270    0.884270   2.8332   80.84 -0.2599 -0.0053  0.2546  1425.8368  0.170705 -403.156428 -403.147241 -403.146296 -403.191198  33.574 -1931.209776 -1943.220298 -1954.481575 -1796.779778
126153  gdb_126154                CCC(C)C1=NOC=N1       3.88120    0.989760    0.847910   0.9885   76.43 -0.2892 -0.0208  0.2683  1389.0352  0.159279 -419.221689 -419.212702 -419.211758 -419.256242  32.372 -1823.557469 -1834.804313 -1845.473221 -1695.368676
126154  gdb_126155                CCC(C)C1=NON=C1       3.74270    0.909430    0.882860   3.9293   76.91 -0.2960 -0.0401  0.2559  1407.1355  0.158582 -419.180845 -419.171741 -419.170797 -419.215804  32.663 -1797.927492 -1809.100917 -1819.769825 -1669.993467
126155  gdb_126156                CCC(C)C1=NON=N1       3.71227    1.009240    0.851290   3.0169   73.43 -0.3105 -0.0661  0.2444  1364.4995  0.146295 -435.226043 -435.217087 -435.216143 -435.260669  31.991 -1677.685472 -1688.062588 -1698.138500 -1555.919861
126156  gdb_126157                CCC(C)N1C=CC=N1       3.59050    1.001800    0.910320   2.3364   84.95 -0.2349  0.0285  0.2634  1387.8754  0.183708 -383.302628 -383.293390 -383.292446 -383.337938  34.030 -2010.680653 -2023.547725 -2035.402625 -1869.851946
126157  gdb_126158                CCC(C)N1C=CN=N1       3.73273    0.965110    0.925720   4.7213   80.81 -0.2531  0.0072  0.2603  1372.2523  0.171676 -399.340023 -399.330940 -399.329996 -399.374759  33.074 -1885.542181 -1897.617336 -1908.879240 -1750.730657
126158  gdb_126159                CCC(C)N1C=NC=N1       3.67997    1.034600    0.886860   3.5131   80.16 -0.2577  0.0132  0.2709  1363.0950  0.172678 -399.364856 -399.355916 -399.354971 -399.399314  32.641 -1901.125112 -1913.290001 -1924.551278 -1766.139141
126159  gdb_126160                CCC(C)N1C=NN=C1       3.75112    0.943120    0.910330   6.3738   79.55 -0.2449  0.0240  0.2689  1385.5385  0.171873 -399.352751 -399.343635 -399.342691 -399.387583  33.071 -1893.529115 -1905.583563 -1916.845467 -1758.777833
126160  gdb_126161                CCC(C)N1C=NN=N1       3.73999    0.994220    0.908690   6.1807   76.33 -0.2773 -0.0087  0.2686  1348.2692  0.159721 -415.381424 -415.372440 -415.371496 -415.416666  32.078 -1762.917510 -1774.165608 -1784.834516 -1634.800880
126161  gdb_126162                CCC(C)N1N=CC=N1       3.71113    0.995720    0.953950   0.7613   81.40 -0.2539  0.0043  0.2581  1348.9691  0.172260 -399.347780 -399.338721 -399.337777 -399.382647  32.800 -1890.409768 -1902.499984 -1913.761888 -1755.680448
126162  gdb_126163                CCC(C)N1N=CN=N1       3.75625    1.012570    0.942950   3.0845   77.03 -0.2834 -0.0183  0.2650  1326.3535  0.160166 -415.387026 -415.378063 -415.377119 -415.422292  31.861 -1766.432815 -1777.694091 -1788.362999 -1638.331245
126163  gdb_126164                CCC(C)N1N=NN=N1       3.85285    0.992400    0.948980   5.3111   73.23 -0.3124 -0.0387  0.2737  1311.2865  0.147329 -431.409276 -431.400369 -431.399425 -431.444234  31.247 -1631.790719 -1642.197956 -1652.273868 -1509.873250
126164  gdb_126165        CCC([NH3+])C1=CN=N[N-]1       4.02958    0.978000    0.812220   5.8627   77.28 -0.2455  0.0082  0.2537  1405.5978  0.161362 -415.388456 -415.379561 -415.378617 -415.422625  32.695 -1767.330153 -1778.634100 -1789.303008 -1638.540206
126165  gdb_126166        CCC([NH3+])C1=NC=N[N-]1       3.97136    1.013700    0.834940   3.6691   76.84 -0.2493  0.0167  0.2660  1380.8757  0.162200 -415.417744 -415.408941 -415.407997 -415.451658  32.430 -1785.708636 -1797.070314 -1807.739222 -1656.758674
126166  gdb_126167        CCC([NH3+])C1=N[N-]N=N1       4.02199    1.010510    0.834720   6.1973   73.00 -0.2707 -0.0054  0.2653  1361.8327  0.149403 -431.433733 -431.425010 -431.424066 -431.467664  31.771 -1647.137706 -1657.660405 -1667.736317 -1524.575786
126167  gdb_126168                CCC(O)C1=CC=NN1       4.09676    0.983020    0.823490   3.8872   77.81 -0.2290  0.0283  0.2573  1399.7926  0.160307 -419.231566 -419.222442 -419.221498 -419.266341  33.259 -1829.755376 -1840.916251 -1851.585159 -1701.705889
126168  gdb_126169                CCC(O)C1=CC=NO1       4.00598    0.934510    0.919110   2.2098   74.52 -0.2606 -0.0161  0.2446  1353.8439  0.147182 -439.082793 -439.073880 -439.072936 -439.117220  32.239 -1748.669918 -1759.074644 -1769.150556 -1627.139622
126169  gdb_126170                CCC(O)C1=CN=NN1       4.17079    0.973350    0.814330   4.3155   73.52 -0.2550 -0.0013  0.2536  1386.5986  0.148483 -435.268016 -435.259205 -435.258261 -435.302266  32.003 -1704.023907 -1714.492012 -1724.567924 -1582.022353
126170  gdb_126171                CCC(O)C1=CN=NO1       4.09428    0.929880    0.907760   3.0611   71.13 -0.2766 -0.0431  0.2335  1338.8701  0.134572 -455.124076 -455.115162 -455.114217 -455.158485  31.868 -1625.971200 -1635.486119 -1644.968408 -1510.806984
126171  gdb_126172                CCC(O)C1=CNN=C1       4.01201    0.961640    0.799890   1.4688   77.19 -0.2372  0.0202  0.2575  1423.2537  0.160505 -419.228735 -419.219717 -419.218773 -419.263278  33.184 -1827.978898 -1839.206289 -1849.875197 -1699.783829
126172  gdb_126173                CCC(O)C1=CNN=N1       4.05063    0.948710    0.880010   4.3791   73.91 -0.2564 -0.0094  0.2471  1362.3119  0.148455 -435.268500 -435.259674 -435.258730 -435.303045  32.075 -1704.327622 -1714.786314 -1724.862226 -1582.511182
126173  gdb_126174                CCC(O)C1=CON=C1       4.01212    0.955930    0.798740   2.6814   73.25 -0.2581 -0.0134  0.2447  1409.1926  0.147255 -439.078175 -439.069328 -439.068384 -439.112584  32.150 -1745.772081 -1756.218223 -1766.294135 -1624.230490
126174  gdb_126175                CCC(O)C1=CON=N1       4.05196    0.916370    0.893810   2.6529   70.30 -0.2772 -0.0457  0.2315  1354.2112  0.134737 -455.122465 -455.113637 -455.112693 -455.156899  31.648 -1624.960283 -1634.529168 -1644.012084 -1509.811754
126175  gdb_126176                CCC(O)C1=NC=NO1       4.03789    0.978530    0.916230   1.5761   69.87 -0.2900 -0.0292  0.2608  1316.7096  0.135692 -455.146807 -455.138022 -455.137078 -455.181459  31.106 -1640.235107 -1649.830975 -1659.313891 -1525.223375
126176  gdb_126177                CCC(O)C1=NNC=C1       3.98090    0.982830    0.848040   3.8687   77.70 -0.2421  0.0155  0.2576  1386.3003  0.160232 -419.233097 -419.223990 -419.223046 -419.267767  33.386 -1830.716092 -1841.887635 -1852.556543 -1702.600717
126177  gdb_126178                CCC(O)C1=NNC=N1       3.97650    1.012850    0.869580   4.0662   73.37 -0.2551  0.0012  0.2563  1343.2696  0.148779 -435.295438 -435.286484 -435.285540 -435.329883  32.175 -1721.231459 -1731.609830 -1741.685742 -1599.352269
126178  gdb_126179                CCC(O)C1=NNN=C1       4.02289    0.965510    0.861420   1.3882   73.37 -0.2604 -0.0111  0.2492  1364.7759  0.148935 -435.273237 -435.264337 -435.263393 -435.307970  32.028 -1707.300132 -1717.712389 -1727.788301 -1585.601664
126179  gdb_126180                CCC(O)C1=NOC=C1       3.99017    0.980690    0.847450   3.2603   73.90 -0.2647 -0.0168  0.2480  1369.7355  0.147046 -439.082395 -439.073440 -439.072496 -439.116883  32.349 -1748.420169 -1758.798540 -1768.874452 -1626.928152
126180  gdb_126181                CCC(O)C1=NOC=N1       3.98674    1.009130    0.866020   2.0106   69.58 -0.2760 -0.0315  0.2445  1329.5538  0.135595 -455.146524 -455.137741 -455.136797 -455.180790  31.197 -1640.057522 -1649.654645 -1659.137561 -1524.803572
126181  gdb_126182                CCC(O)C1=NON=C1       4.00096    0.971370    0.848350   2.8765   70.04 -0.2821 -0.0507  0.2314  1354.4119  0.134967 -455.105275 -455.096455 -455.095511 -455.139779  31.421 -1614.173404 -1623.747308 -1633.230224 -1499.068800
126182  gdb_126183                CCC(O)C1=NON=N1       3.98857    1.000230    0.864130   2.1754   66.49 -0.2941 -0.0758  0.2183  1317.3390  0.122530 -471.148978 -471.140229 -471.139285 -471.183362  30.810 -1492.993258 -1501.722536 -1510.612456 -1384.190728
126183  gdb_126184             CCc1c(c(n[nH]1)C)C       2.85370    1.194510    0.915840   2.3386   86.47 -0.2188  0.0340  0.2528  1358.8070  0.182406 -383.318160 -383.307988 -383.307044 -383.353886  36.281 -2020.427123 -2032.708101 -2044.563001 -1879.859459
126184  gdb_126185                CCc1c(c(no1)C)C       2.92324    1.197650    0.913270   3.1744   82.95 -0.2366  0.0048  0.2414  1345.9824  0.169511 -403.173810 -403.163939 -403.162994 -403.209156  35.120 -1942.117137 -1953.698443 -1964.959720 -1808.048584
126185  gdb_126186             CCc1c(c(n[nH]1)N)C       2.87074    1.210670    0.923610   2.0713   83.07 -0.1935  0.0384  0.2318  1320.6260  0.171627 -399.366725 -399.356714 -399.355770 -399.402128  36.131 -1902.297926 -1913.790753 -1925.052657 -1767.904951
126186  gdb_126187                CCc1c(c(no1)N)C       2.94528    1.214080    0.920350   3.3161   79.55 -0.2240  0.0129  0.2369  1307.5751  0.158950 -419.223352 -419.213758 -419.212814 -419.258206  34.759 -1824.601017 -1835.466963 -1846.135871 -1696.601103
126187  gdb_126188             CCc1c(c(n[nH]1)O)C       2.88149    1.217030    0.926750   2.2545   78.78 -0.2099  0.0329  0.2427  1294.4776  0.159278 -419.247414 -419.237668 -419.236724 -419.282854  34.924 -1839.700138 -1850.470703 -1861.139611 -1712.067945
126188  gdb_126189                CCc1c(c(no1)O)C       2.95170    1.218640    0.923310   2.1129   75.50 -0.2400  0.0060  0.2460  1283.2261  0.146661 -439.102543 -439.093209 -439.092265 -439.137459  33.410 -1761.063220 -1771.203766 -1781.279678 -1639.839777
126189  gdb_126190                  CCc1c(cnn1C)C       1.86888    1.787130    0.993140   2.5328   86.42 -0.2178  0.0285  0.2463  1261.0619  0.182490 -383.308785 -383.298647 -383.297702 -383.344953  35.514 -2014.544226 -2026.846540 -2038.700812 -1874.253921
126190  gdb_126191                  CCc1cnn(c1C)C       2.91312    1.209320    0.929370   2.5187   86.79 -0.2188  0.0304  0.2492  1339.8178  0.182502 -383.309539 -383.299476 -383.298531 -383.345604  35.484 -2015.017368 -2027.366745 -2039.221017 -1874.662430
126191  gdb_126192                CCc1c(n(nn1)C)C       2.99192    1.215860    0.935340   4.5373   83.00 -0.2335  0.0102  0.2437  1319.5406  0.170575 -399.350636 -399.340783 -399.339839 -399.386313  34.558 -1892.201934 -1903.793908 -1915.055812 -1757.980896
126192  gdb_126193                  CCc1c(nnn1C)C       1.92592    1.760690    0.998880   4.6554   82.38 -0.2324  0.0091  0.2415  1240.3055  0.170502 -399.349750 -399.339829 -399.338885 -399.385450  34.600 -1891.645961 -1903.195264 -1914.457168 -1757.439356
126193  gdb_126194               CCc1c([nH]nc1C)C       1.82291    1.741920    0.964710   2.3238   86.08 -0.2194  0.0332  0.2525  1289.7368  0.182397 -383.317884 -383.307733 -383.306789 -383.353501  36.278 -2020.253930 -2032.548087 -2044.402987 -1879.617868
126194  gdb_126195               CCc1c([nH]nc1N)C       1.86102    1.743490    0.969520   2.0719   82.71 -0.1952  0.0379  0.2331  1259.4848  0.171612 -399.366588 -399.356607 -399.355663 -399.401775  36.121 -1902.211957 -1913.723610 -1924.985514 -1767.683440
126195  gdb_126196               CCc1c([nH]nc1O)C       1.95798    1.696430    0.975080   2.2332   78.70 -0.2106  0.0327  0.2434  1235.2267  0.159285 -419.247694 -419.237981 -419.237037 -419.282920  34.939 -1839.875841 -1850.667113 -1861.336021 -1712.109361
126196  gdb_126197                  CCc1c(noc1C)C       1.87312    1.709530    0.967170   3.2412   82.30 -0.2371  0.0039  0.2409  1273.1775  0.169472 -403.173173 -403.163326 -403.162382 -403.208300  35.130 -1941.717414 -1953.313780 -1964.575684 -1807.511437
126197  gdb_126198                  CCc1c(onc1N)C       1.92355    1.707840    0.973930   3.3588   79.00 -0.2246  0.0119  0.2365  1241.2540  0.158807 -419.222868 -419.213236 -419.212292 -419.257719  34.818 -1824.297302 -1835.139403 -1845.808311 -1696.295506
126198  gdb_126199                  CCc1c(onc1O)C       2.01720    1.669910    0.978330   2.1246   75.13 -0.2407  0.0053  0.2460  1217.8727  0.146685 -439.102546 -439.093298 -439.092354 -439.137022  33.397 -1761.065103 -1771.259614 -1781.335526 -1639.565555
126199  gdb_126200              CCc1c(cn[nH]1)C#C       1.85525    1.768920    0.970380   2.7198   83.64 -0.2204  0.0041  0.2246  1210.2140  0.136511 -380.873688 -380.864892 -380.863948 -380.908180  32.279 -1742.202182 -1751.792402 -1761.275318 -1627.602096
126200  gdb_126201              CCc1c(cn[nH]1)C#N       1.85234    1.799230    0.978800   4.8488   77.47 -0.2554 -0.0173  0.2381  1180.0771  0.126459 -396.980555 -396.972150 -396.971206 -397.016436  29.881 -1660.658015 -1669.604411 -1678.494331 -1553.306913
126201  gdb_126202                 CCc1c(cno1)C#C       2.08292    1.578070    0.947460   2.6152   80.39 -0.2382 -0.0236  0.2147  1217.1362  0.123313 -400.725278 -400.716705 -400.715761 -400.759188  31.252 -1661.344510 -1670.186112 -1679.076032 -1553.116778
126202  gdb_126203                 CCc1c(cno1)C#N       2.07642    1.597500    0.954320   2.3207   74.37 -0.2745 -0.0457  0.2288  1188.0259  0.113123 -416.829651 -416.821461 -416.820517 -416.863428  29.024 -1578.235336 -1586.428093 -1594.725017 -1476.301519
126203  gdb_126204              CCc1c(cn[nH]1)C=O       2.11246    1.473610    0.929120   5.2218   77.90 -0.2453 -0.0382  0.2071  1245.3502  0.137078 -418.051793 -418.043193 -418.042249 -418.086135  30.662 -1717.288820 -1727.001404 -1736.484320 -1602.338584
126204  gdb_126205                 CCc1c(cno1)C=O       2.40372    1.342580    0.911480   3.4578   74.45 -0.2623 -0.0563  0.2061  1249.6397  0.123696 -437.903036 -437.894582 -437.893638 -437.937142  29.831 -1636.213402 -1645.129050 -1654.018970 -1527.852638
126205  gdb_126206              CCc1c(nn[nH]1)C=O       2.27648    1.407600    0.928140   7.3427   74.26 -0.2523 -0.0490  0.2033  1233.3648  0.124563 -434.082029 -434.073545 -434.072601 -434.116326  29.860 -1587.658011 -1596.554206 -1605.444126 -1479.056911
126206  gdb_126207                 CCc1c(nno1)C=O       2.47527    1.337440    0.916940   5.3227   71.63 -0.2667 -0.0634  0.2033  1229.5228  0.110529 -453.941291 -453.932679 -453.931734 -453.975561  29.916 -1511.614588 -1519.541909 -1527.838205 -1409.734109
126207  gdb_126208                 CCc1cn[nH]c1CC       2.00089    1.393840    0.914020   2.6228   85.56 -0.2225  0.0272  0.2497  1363.1527  0.183744 -383.308938 -383.299269 -383.298325 -383.344991  34.883 -2014.640235 -2027.236850 -2039.091751 -1874.277767
126208  gdb_126209                    CCc1cnoc1CC       2.18585    1.320090    0.902470   3.3004   82.18 -0.2407 -0.0032  0.2375  1359.7834  0.170649 -403.163282 -403.153848 -403.152904 -403.198799  33.808 -1935.510722 -1947.366250 -1958.628154 -1801.549474
126209  gdb_126210               CCc1c(nn[nH]1)CC       2.20678    1.321390    0.908140   4.5354   81.98 -0.2378  0.0059  0.2437  1352.6428  0.171629 -399.348767 -399.339273 -399.338329 -399.384660  33.890 -1891.029119 -1902.846369 -1914.108273 -1756.943624
126210  gdb_126211                  CCc1c(onn1)CC       2.34420    1.284220    0.904710   4.0730   78.89 -0.2542 -0.0294  0.2249  1341.9653  0.158175 -419.208437 -419.199065 -419.198121 -419.243799  33.306 -1815.241720 -1826.246973 -1836.915881 -1687.560581
126211  gdb_126212               CCc1c(cn[nH]1)CO       1.75657    1.698590    0.967510   2.7455   78.49 -0.2251  0.0227  0.2478  1254.9686  0.160441 -419.228682 -419.219344 -419.218400 -419.264114  33.437 -1827.945640 -1838.972228 -1849.641136 -1700.308427
126212  gdb_126213                  CCc1c(cno1)CO       2.29267    1.292570    0.892320   4.2432   75.43 -0.2460 -0.0047  0.2412  1314.9203  0.147045 -439.081482 -439.072252 -439.071308 -439.117035  32.518 -1747.847253 -1758.053060 -1768.128972 -1627.023533
126213  gdb_126214               CCc1c(nn[nH]1)CO       1.78760    1.684890    0.967570   3.8259   74.29 -0.2442 -0.0012  0.2430  1237.1445  0.148626 -435.269704 -435.260633 -435.259689 -435.304575  32.348 -1705.083143 -1715.388095 -1725.464007 -1583.471271
126214  gdb_126215                  CCc1c(nno1)CO       1.86987    1.636260    0.961910   2.8192   71.23 -0.2604 -0.0370  0.2235  1225.2102  0.134986 -455.127866 -455.118833 -455.117889 -455.162732  31.871 -1628.349459 -1637.789705 -1647.272621 -1513.472014
126215  gdb_126216                 CCc1cn[nH]c1CO       2.20432    1.343220    0.894810   3.7165   78.39 -0.2228  0.0261  0.2489  1319.4213  0.160269 -419.228809 -419.219439 -419.218495 -419.264229  33.462 -1828.025333 -1839.031841 -1849.700749 -1700.380590
126216  gdb_126217               CCc1c([nH]nn1)CO       2.39204    1.288510    0.895950   5.4834   74.74 -0.2383  0.0069  0.2452  1304.3845  0.148152 -435.268159 -435.258948 -435.258003 -435.303430  32.492 -1704.113641 -1714.330743 -1724.406027 -1582.752773
126217  gdb_126218                    CCc1cnoc1CO       1.76432    1.679510    0.951920   2.1102   74.49 -0.2477 -0.0139  0.2338  1251.5312  0.147414 -439.081173 -439.072065 -439.071121 -439.116172  32.391 -1747.653353 -1757.935716 -1768.011628 -1626.481993
126218  gdb_126219                  CCc1c(onn1)CO       1.86232    1.722890    1.001470   2.7212   70.97 -0.2623 -0.0409  0.2215  1187.4124  0.134955 -455.125177 -455.116166 -455.115222 -455.160017  31.831 -1626.662088 -1636.116138 -1645.599054 -1511.768327
126219  gdb_126220             CCc1c(c(n[nH]1)C)N       2.94628    1.192600    0.916860   1.8407   83.16 -0.1984  0.0328  0.2312  1335.8654  0.171348 -399.361117 -399.350895 -399.349951 -399.397147  36.111 -1898.778856 -1910.139279 -1921.401183 -1764.779329
126220  gdb_126221                CCc1c(c(no1)C)N       3.04833    1.193320    0.909290   3.7378   80.16 -0.2068  0.0069  0.2137  1324.7826  0.158610 -419.216138 -419.206408 -419.205463 -419.251148  34.905 -1820.074167 -1830.854771 -1841.523052 -1692.172145
126221  gdb_126222             CCc1c(c(n[nH]1)N)N       2.91000    1.230750    0.936650   2.7460   79.53 -0.1843  0.0396  0.2239  1284.3006  0.160812 -415.409419 -415.399555 -415.398611 -415.444530  35.824 -1780.484624 -1791.180515 -1801.849423 -1652.285790
126222  gdb_126223                CCc1c(c(no1)N)N       3.06147    1.212110    0.918440   3.5975   76.48 -0.2113  0.0150  0.2263  1284.5007  0.148257 -435.266431 -435.257053 -435.256109 -435.300847  34.319 -1703.029306 -1713.141613 -1723.217525 -1581.131917
126223  gdb_126224             CCc1c(c(n[nH]1)O)N       2.97948    1.208460    0.923860   1.2166   75.07 -0.2093  0.0326  0.2419  1276.2555  0.148454 -435.290130 -435.280452 -435.279508 -435.325620  34.572 -1717.900641 -1727.824696 -1737.900608 -1596.677198
126224  gdb_126225                CCc1c(c(no1)O)N       3.02028    1.220560    0.930150   2.1031   71.97 -0.2252  0.0052  0.2304  1255.8196  0.135672 -455.144404 -455.135097 -455.134153 -455.179378  33.150 -1638.727203 -1647.995511 -1657.478427 -1523.917529
126225  gdb_126226                  CCc1c(cnn1C)N       1.89640    1.792210    0.994430   2.1688   83.19 -0.1930  0.0291  0.2221  1233.4054  0.171666 -399.351855 -399.341884 -399.340940 -399.387407  35.282 -1892.966867 -1904.484795 -1915.746699 -1758.667391
126226  gdb_126227                  CCc1cnn(c1N)C       2.96794    1.228820    0.943790   3.0928   83.22 -0.2009  0.0370  0.2379  1303.3486  0.171794 -399.355109 -399.345253 -399.344309 -399.390436  35.201 -1895.008782 -1906.598873 -1917.860777 -1760.568116
126227  gdb_126228                CCc1c(n(nn1)C)N       3.15714    1.206200    0.924550   4.9044   79.85 -0.2139  0.0175  0.2313  1303.5043  0.159691 -415.395284 -415.385572 -415.384627 -415.430564  34.331 -1771.614784 -1782.406057 -1793.074337 -1643.522000
126228  gdb_126229                  CCc1c(nnn1C)N       1.95590    1.765040    1.000280   4.1764   79.35 -0.2049  0.0095  0.2144  1212.8589  0.159993 -415.396663 -415.387075 -415.386131 -415.431383  34.188 -1772.480119 -1783.349203 -1794.018111 -1644.035929
126229  gdb_126230               CCc1c(n[nH]c1N)C       1.83220    1.764070    0.972940   2.9462   82.39 -0.1986  0.0411  0.2396  1257.4346  0.171293 -399.362928 -399.352811 -399.351867 -399.398733  36.211 -1899.915274 -1911.341586 -1922.603490 -1765.774558
126230  gdb_126231               CCc1c([nH]nc1N)N       1.88974    1.748470    0.977210   2.9834   79.08 -0.1895  0.0447  0.2342  1227.6389  0.160583 -415.411777 -415.401855 -415.400911 -415.446909  36.027 -1781.964290 -1792.623786 -1803.292694 -1653.778634
126231  gdb_126232               CCc1c([nH]nc1O)N       2.02608    1.682690    0.981250   2.5694   75.17 -0.2006  0.0414  0.2420  1202.7274  0.148413 -435.293317 -435.283778 -435.282834 -435.327885  34.748 -1719.900513 -1729.911791 -1739.987703 -1598.098506
126232  gdb_126233                  CCc1c(noc1N)C       1.86325    1.754630    0.974800   3.6623   79.09 -0.2064  0.0219  0.2283  1240.9368  0.158550 -419.222734 -419.213067 -419.212123 -419.258070  35.005 -1824.213216 -1835.033354 -1845.702262 -1696.515762
126233  gdb_126234                  CCc1c(noc1N)N       1.93860    1.724100    0.976680   3.7727   75.65 -0.2031  0.0312  0.2344  1212.7667  0.148060 -435.272205 -435.262824 -435.261879 -435.306486  34.678 -1706.652543 -1716.762968 -1726.838252 -1584.670441
126234  gdb_126235                  CCc1c(onc1O)N       2.01613    1.696700    0.983720   2.7173   71.77 -0.2099  0.0260  0.2360  1187.6505  0.135853 -455.152237 -455.143184 -455.142240 -455.186383  33.299 -1643.642481 -1653.070177 -1662.553093 -1528.313230
126235  gdb_126236              CCc1c(nn[nH]1)C#C       1.99868    1.655510    0.962690   4.9844   80.09 -0.2346 -0.0093  0.2253  1202.4784  0.124348 -396.907600 -396.899016 -396.898072 -396.941731  31.183 -1614.878096 -1623.712168 -1632.602088 -1506.428853
126236  gdb_126237              CCc1c(nn[nH]1)C#N       2.03214    1.643380    0.963550   6.8054   73.99 -0.2719 -0.0312  0.2407  1178.8953  0.114113 -413.011802 -413.003606 -413.002662 -413.045733  29.000 -1531.661618 -1539.849983 -1548.146907 -1429.464247
126237  gdb_126238                 CCc1c(nno1)C#C       2.14004    1.571930    0.955330   4.0210   77.22 -0.2484 -0.0440  0.2044  1194.5183  0.110691 -416.765729 -416.757206 -416.756262 -416.799491  30.795 -1538.123705 -1546.107502 -1554.404426 -1436.180476
126238  gdb_126239                 CCc1c(nno1)C#N       2.13460    1.589140    0.961490   4.3131   71.25 -0.2872 -0.0665  0.2207  1166.5490  0.100220 -432.867664 -432.859441 -432.858497 -432.901490  28.802 -1453.484664 -1460.767533 -1468.471461 -1357.958969
126239  gdb_126240               CCc1c(cn[nH]1)NC       2.12531    1.403220    0.907010   2.7627   83.23 -0.1845  0.0291  0.2135  1336.0369  0.172391 -399.345056 -399.335486 -399.334541 -399.380398  34.583 -1888.700434 -1900.469992 -1911.731269 -1754.269180
126240  gdb_126241                  CCc1c(cno1)NC       2.32476    1.314840    0.899730   3.9427   80.07 -0.1998 -0.0014  0.1984  1334.5335  0.159244 -419.198268 -419.188866 -419.187922 -419.233655  33.509 -1808.860581 -1819.847009 -1830.515917 -1681.195130
126241  gdb_126242               CCc1c(nn[nH]1)NC       2.29753    1.352310    0.912970   4.3984   79.81 -0.1953  0.0083  0.2036  1317.3161  0.160370 -415.387745 -415.378313 -415.377369 -415.422966  33.578 -1766.883994 -1777.850969 -1788.519877 -1638.754186
126242  gdb_126243                  CCc1c(nno1)NC       2.49803    1.286320    0.907000   4.4015   76.86 -0.2096 -0.0272  0.1824  1312.5425  0.146843 -435.245230 -435.235839 -435.234895 -435.280800  32.900 -1689.725487 -1699.829637 -1709.905549 -1568.552244
126243  gdb_126244                 CCc1cn[nH]c1NC       2.07610    1.448750    0.919010   3.6564   83.02 -0.1879  0.0471  0.2351  1322.5527  0.172251 -399.347226 -399.337582 -399.336638 -399.382388  34.821 -1890.062128 -1901.785251 -1913.047155 -1755.517923
126244  gdb_126245               CCc1c([nH]nn1)NC       2.18238    1.412310    0.925820   5.6211   79.60 -0.2016  0.0232  0.2248  1302.9924  0.159986 -415.386323 -415.376795 -415.375851 -415.421842  33.893 -1765.991676 -1776.898410 -1787.567318 -1638.048866
126245  gdb_126246                    CCc1cnoc1NC       2.16643    1.425280    0.922270   3.9897   80.24 -0.1998  0.0183  0.2181  1305.9358  0.159186 -419.206274 -419.196790 -419.195845 -419.241493  33.715 -1813.884418 -1824.819390 -1835.487670 -1686.113545
126246  gdb_126247                  CCc1c(onn1)NC       2.32336    1.345400    0.915650   5.1954   77.64 -0.2112 -0.0087  0.2025  1302.8887  0.146153 -435.252677 -435.242989 -435.242045 -435.288625  33.797 -1694.398547 -1704.316327 -1714.392239 -1573.462502
126247  gdb_126248                CCc1cn[nH]c1C#C       1.88534    1.713610    0.959210   1.7448   84.86 -0.2271 -0.0180  0.2091  1222.0500  0.136514 -380.870911 -380.862140 -380.861196 -380.905302  32.200 -1740.459590 -1750.065498 -1759.548414 -1625.796125
126248  gdb_126249                CCc1cn[nH]c1C#N       1.92282    1.689870    0.960050   2.2079   78.64 -0.2601 -0.0416  0.2185  1199.5263  0.126235 -396.974241 -396.965805 -396.964861 -397.009308  30.011 -1656.695924 -1665.622867 -1674.512787 -1548.834029
126249  gdb_126250                CCc1cn[nH]c1C=O       2.21374    1.431490    0.929820   2.4960   78.80 -0.2571 -0.0631  0.1940  1247.1456  0.137127 -418.051062 -418.042490 -418.041546 -418.085836  30.529 -1716.830111 -1726.560266 -1736.043182 -1602.150959
126250  gdb_126251                 CCc1cn[nH]c1OC       2.04283    1.495920    0.948500   2.6425   78.28 -0.2236  0.0306  0.2541  1282.3699  0.159734 -419.219523 -419.210077 -419.209133 -419.254882  33.372 -1822.198285 -1833.157102 -1843.826010 -1694.515263
126251  gdb_126252              CCc1c([nH]nn1)C#C       2.07466    1.593320    0.955960   3.6881   81.27 -0.2416 -0.0330  0.2085  1209.3234  0.124345 -396.909141 -396.900540 -396.899596 -396.943625  31.187 -1615.845088 -1624.668492 -1633.558412 -1507.617355
126252  gdb_126253              CCc1c([nH]nn1)C#N       2.09890    1.588490    0.958260   0.3930   75.16 -0.2757 -0.0580  0.2178  1184.7002  0.114072 -413.010475 -413.002274 -413.001330 -413.044323  29.042 -1530.828913 -1539.014141 -1547.311065 -1428.579459
126253  gdb_126254              CCc1c([nH]nn1)C=O       2.47596    1.338770    0.922880   2.0700   74.83 -0.2728 -0.0763  0.1965  1239.0650  0.124949 -434.088029 -434.079626 -434.078682 -434.122180  29.611 -1591.423065 -1600.370088 -1609.260008 -1482.730348
126254  gdb_126255               CCc1c([nH]nn1)OC       1.89951    1.756150    0.992220   4.6978   74.60 -0.2237  0.0136  0.2374  1205.4200  0.147962 -435.257173 -435.248083 -435.247139 -435.292043  32.327 -1697.219827 -1707.512857 -1717.588769 -1575.607328
126255  gdb_126256             CCc1c(c(n[nH]1)C)O       2.98911    1.194630    0.922020   0.9849   79.70 -0.2007  0.0309  0.2316  1315.3820  0.158840 -419.239023 -419.229062 -419.228118 -419.274638  35.289 -1834.434710 -1845.070360 -1855.739268 -1706.912331
126256  gdb_126257             CCc1c(c(n[nH]1)O)O       3.02091    1.214880    0.932160   1.0723   71.73 -0.1976  0.0314  0.2291  1252.2596  0.135639 -455.167206 -455.157662 -455.156717 -455.202208  34.115 -1653.035664 -1662.155252 -1671.637540 -1538.243560
126257  gdb_126258                  CCc1c(cnn1C)O       1.91532    1.783900    0.998410   3.7310   79.22 -0.2019  0.0253  0.2273  1210.5020  0.159004 -419.228249 -419.218542 -419.217598 -419.263426  34.417 -1827.673928 -1838.468966 -1849.137874 -1699.876700
126258  gdb_126259                  CCc1cnn(c1O)C       3.06858    1.207680    0.935650   2.6319   79.44 -0.2075  0.0407  0.2483  1296.9976  0.159050 -419.233741 -419.223942 -419.222998 -419.269624  34.351 -1831.120208 -1841.857514 -1852.526422 -1703.766001
126259  gdb_126260                CCc1c(n(nn1)C)O       3.15924    1.212970    0.939990   4.1653   75.84 -0.2225  0.0169  0.2395  1276.5730  0.147092 -435.272430 -435.262899 -435.261955 -435.307709  33.386 -1706.793732 -1716.810031 -1726.885943 -1585.437884
126260  gdb_126261                  CCc1c(nnn1C)O       1.97615    1.768240    1.007820   3.4249   75.39 -0.2164  0.0045  0.2209  1188.3180  0.147671 -435.276959 -435.267696 -435.266752 -435.311543  33.025 -1709.635720 -1719.820191 -1729.896103 -1587.843754
126261  gdb_126262               CCc1c(n[nH]c1O)C       1.87296    1.739330    0.971090   2.5541   78.14 -0.2080  0.0436  0.2516  1238.2263  0.158891 -419.241611 -419.231860 -419.230916 -419.276646  35.161 -1836.058704 -1846.826130 -1857.495038 -1708.172369
126262  gdb_126263               CCc1c(n[nH]c1O)N       1.98623    1.701940    0.980420   2.3411   74.73 -0.1961  0.0456  0.2418  1202.4398  0.148244 -435.290806 -435.281285 -435.280340 -435.324989  34.932 -1718.324837 -1728.347411 -1738.422696 -1596.281240
126263  gdb_126264               CCc1c([nH]nc1O)O       2.01510    1.697830    0.981090   1.7729   70.79 -0.2092  0.0454  0.2546  1182.9576  0.135859 -455.172031 -455.162735 -455.161791 -455.206382  33.763 -1656.063394 -1665.338605 -1674.821521 -1540.862782
126264  gdb_126265               CCc1c(cn[nH]1)OC       2.19202    1.416310    0.922610   1.5674   79.42 -0.2011  0.0261  0.2271  1303.7191  0.159959 -419.220355 -419.210978 -419.210034 -419.256084  33.336 -1822.720372 -1833.722488 -1844.391396 -1695.269529
126265  gdb_126266                  CCc1c(cno1)OC       2.40723    1.331160    0.911090   3.1191   76.36 -0.2189 -0.0067  0.2122  1302.7430  0.146802 -439.072126 -439.062970 -439.062026 -439.107219  32.256 -1741.976279 -1752.228521 -1762.304433 -1620.863905
126266  gdb_126267               CCc1c(nn[nH]1)OC       2.38999    1.360030    0.927190   3.2903   75.94 -0.2145  0.0027  0.2172  1285.8517  0.148018 -435.264354 -435.255150 -435.254206 -435.299777  32.247 -1701.725969 -1711.947463 -1722.023375 -1580.460483
126267  gdb_126268                  CCc1c(nno1)OC       2.57535    1.306640    0.920920   3.1810   73.10 -0.2302 -0.0338  0.1964  1278.9299  0.134481 -455.120264 -455.111153 -455.110209 -455.155392  31.596 -1623.579136 -1632.970436 -1642.453352 -1508.866098
126268  gdb_126269                    CCc1cnoc1OC       2.33662    1.373980    0.926300   2.4562   75.91 -0.2196  0.0100  0.2296  1288.5474  0.146866 -439.079234 -439.070016 -439.069072 -439.114563  32.290 -1746.436613 -1756.649950 -1766.725862 -1625.472331
126269  gdb_126270                  CCc1c(onn1)OC       2.49687    1.328580    0.923250   3.8105   73.24 -0.2319 -0.0209  0.2110  1276.5733  0.133895 -455.123599 -455.114280 -455.113335 -455.158777  32.278 -1625.671879 -1634.932656 -1644.414945 -1510.990216
126270  gdb_126271                   CCc1cnoc1C#C       1.99412    1.628420    0.950400   3.3631   81.56 -0.2429 -0.0427  0.2002  1216.2458  0.123316 -400.719424 -400.710862 -400.709917 -400.753641  31.074 -1657.671073 -1666.519577 -1675.408869 -1549.635986
126271  gdb_126272                   CCc1cnoc1C#N       2.01687    1.624700    0.952930   4.4511   75.11 -0.2782 -0.0680  0.2102  1191.7971  0.112990 -416.819631 -416.811445 -416.810501 -416.853398  29.008 -1571.947696 -1580.142963 -1588.439887 -1470.007603
126272  gdb_126273                   CCc1cnoc1C=O       2.31826    1.379600    0.919040   5.2244   75.10 -0.2693 -0.0799  0.1895  1245.1434  0.123586 -437.893145 -437.884679 -437.883734 -437.927526  29.781 -1630.006711 -1638.914829 -1647.804121 -1521.818512
126273  gdb_126274                 CCc1c(onn1)C#C       2.13199    1.572920    0.956460   3.8809   78.19 -0.2570 -0.0623  0.1947  1194.8771  0.110959 -416.762858 -416.754422 -416.753478 -416.796679  30.431 -1536.322127 -1544.360517 -1552.657441 -1434.415921
126274  gdb_126275                 CCc1c(onn1)C#N       2.13930    1.580630    0.961070   2.8321   71.88 -0.2926 -0.0888  0.2037  1168.8341  0.100450 -432.861056 -432.852944 -432.852000 -432.894690  28.489 -1449.338085 -1456.690607 -1464.394535 -1353.691908
126275  gdb_126276                 CCc1c(onn1)C=O       2.48598    1.341150    0.921920   4.2610   71.45 -0.2828 -0.0964  0.1864  1226.3838  0.111120 -453.935415 -453.927032 -453.926088 -453.969455  29.211 -1507.927345 -1515.998366 -1524.295290 -1405.902539
126276  gdb_126277                  CCc1cnn2c1CC2       3.07007    1.295330    0.985400   2.9010   83.64 -0.2240  0.0340  0.2579  1243.2422  0.161389 -382.062865 -382.054533 -382.053589 -382.096967  30.505 -1860.569833 -1872.228322 -1882.897230 -1732.354056
126277  gdb_126278                CCc1c2n(nn1)CC2       3.41655    1.241080    0.988560   4.8859   79.97 -0.2392  0.0119  0.2511  1231.8372  0.149255 -398.100467 -398.092292 -398.091347 -398.134527  29.695 -1735.561255 -1746.429083 -1756.504368 -1613.696497
126278  gdb_126279               CCC1=CC(=N)C=NO1       3.42567    1.159010    0.922010   1.5155   82.33 -0.2348 -0.0523  0.1825  1272.4234  0.136342 -417.994673 -417.986407 -417.985463 -418.028064  30.636 -1681.445506 -1691.367678 -1700.850594 -1565.898509
126279  gdb_126280               CCC1=CC(=N)N=NN1       3.47166    1.147530    0.920700   5.7550   82.28 -0.2193 -0.0507  0.1686  1271.7900  0.137040 -414.173310 -414.164841 -414.163897 -414.207157  31.043 -1632.666721 -1642.460882 -1651.943798 -1517.045678
126280  gdb_126281               CCC1=CC(=N)N=NO1       3.55130    1.144350    0.920390   2.5965   80.12 -0.2431 -0.0792  0.1640  1257.7818  0.122656 -434.031873 -434.023245 -434.022301 -434.065901  31.123 -1556.184669 -1564.990503 -1573.880423 -1447.414769
126281  gdb_126282               CCC1=CC(=N)NN=C1       3.26693    1.144340    0.905610   2.2780   85.09 -0.2078 -0.0480  0.1598  1305.5440  0.149734 -398.150785 -398.142443 -398.141498 -398.184135  31.449 -1767.136253 -1777.899287 -1787.974571 -1644.825963
126282  gdb_126283               CCC1=CC(=N)NN=N1       3.45834    1.157970    0.924620   0.2217   81.60 -0.2321 -0.0666  0.1655  1269.2334  0.137228 -414.178274 -414.170034 -414.169089 -414.211545  30.687 -1635.781676 -1645.719536 -1655.201825 -1519.799188
126283  gdb_126284               CCC1=CC(=N)ON=C1       3.35259    1.137270    0.906480   3.9504   81.21 -0.2358 -0.0696  0.1663  1289.3423  0.136003 -417.999258 -417.990918 -417.989973 -418.032768  30.817 -1684.322635 -1694.198371 -1703.680660 -1568.850311
126284  gdb_126285               CCC1=CC(=N)ON=N1       3.50630    1.148440    0.921050   2.9623   78.20 -0.2558 -0.0922  0.1636  1259.0320  0.123009 -434.033946 -434.025504 -434.024560 -434.067550  30.721 -1557.485496 -1566.408046 -1575.297966 -1448.449532
126285  gdb_126286              CCc1cc(n[nH]1)C#C       5.28850    0.862920    0.790270   3.3415   85.86 -0.2269 -0.0018  0.2251  1457.8448  0.136341 -380.870685 -380.861898 -380.860954 -380.904976  32.286 -1740.317773 -1749.913641 -1759.396557 -1625.591557
126286  gdb_126287              CCc1cc(n[nH]1)C#N       5.30211    0.863870    0.791380   7.0698   79.32 -0.2608 -0.0256  0.2352  1426.9967  0.126245 -396.976362 -396.967992 -396.967048 -397.010451  29.990 -1658.026870 -1666.995229 -1675.885149 -1549.551272
126287  gdb_126288                 CCc1cc(no1)C#C       5.83880    0.863260    0.796080   3.1638   81.80 -0.2540 -0.0319  0.2220  1433.3075  0.123221 -400.721831 -400.713265 -400.712320 -400.755679  31.199 -1659.181487 -1668.027481 -1676.916774 -1550.914849
126288  gdb_126289                 CCc1cc(no1)C#N       5.84574    0.864110    0.797070   5.7269   75.58 -0.2811 -0.0575  0.2235  1403.1181  0.112889 -416.823949 -416.815745 -416.814801 -416.857631  29.111 -1574.657279 -1582.841252 -1591.138176 -1472.663849
126289  gdb_126290              CCc1cc(=O)cn[nH]1       3.28431    1.154020    0.914890   5.9071   79.45 -0.2220 -0.0351  0.1869  1273.4257  0.137645 -418.045054 -418.036811 -418.035867 -418.078542  30.539 -1713.060037 -1722.996642 -1732.479558 -1597.573908
126290  gdb_126291                 CCc1cc(=O)cno1       3.43835    1.156760    0.922070   3.4865   75.93 -0.2464 -0.0639  0.1825  1250.5903  0.123909 -437.890273 -437.882122 -437.881177 -437.923653  29.797 -1628.204505 -1637.310288 -1646.199580 -1519.388169
126291  gdb_126292               CCC1=CC(=O)N=NO1       1.69085    0.954860    0.617240   3.4424   69.06 -0.2535 -0.0510  0.2026  1702.3199  0.105100 -454.020226 -454.008192 -454.007248 -454.065222  35.700 -1561.147011 -1566.926996 -1575.223920 -1465.997193
126292  gdb_126293              CCc1cc(=O)[nH]nc1       3.30807    1.141000    0.907600   3.6898   78.81 -0.2360 -0.0577  0.1783  1281.7321  0.137869 -418.057986 -418.049883 -418.048939 -418.091209  30.139 -1721.174983 -1731.199440 -1740.682356 -1605.522565
126293  gdb_126294               CCC1=CC(=O)NN=N1       3.50657    1.154720    0.926540   1.8727   75.35 -0.2557 -0.0760  0.1796  1245.4286  0.125266 -434.084231 -434.076205 -434.075261 -434.117412  29.446 -1589.039786 -1598.223380 -1607.113300 -1479.738386
126294  gdb_126295                 CCc1cc(=O)onc1       3.37165    1.137190    0.908280   5.8904   74.90 -0.2657 -0.0815  0.1842  1266.5471  0.123907 -437.900406 -437.892250 -437.891306 -437.933794  29.783 -1634.563054 -1643.665699 -1652.555619 -1525.751738
126295  gdb_126296               CCC1=CC(=O)ON=N1       3.54576    1.149010    0.924160   4.8615   71.74 -0.2750 -0.1031  0.1719  1234.4816  0.110970 -453.933399 -453.925183 -453.924239 -453.966823  29.582 -1506.662287 -1514.838101 -1523.135025 -1404.250935
126296  gdb_126297                  CCc1cc(nn1C)C       2.93342    1.166790    0.903090   2.2896   87.44 -0.2236  0.0314  0.2550  1376.9927  0.182413 -383.312232 -383.302166 -383.301222 -383.348112  35.627 -2016.707249 -2029.054744 -2040.909644 -1876.236222
126297  gdb_126298              CCc1cc(n[nH]1)C=O       5.52686    0.830010    0.769690   6.0179   79.20 -0.2442 -0.0436  0.2006  1480.3200  0.136734 -418.047197 -418.038537 -418.037593 -418.081757  30.747 -1714.404789 -1724.079722 -1733.562638 -1599.591350
126298  gdb_126299                 CCc1cc(no1)C=O       5.92179    0.837340    0.775380   5.4743   74.74 -0.2651 -0.0707  0.1944  1454.1814  0.123292 -437.895009 -437.886440 -437.885496 -437.929311  29.981 -1631.176388 -1640.019872 -1648.909792 -1522.938615
126299  gdb_126300               CCc1cc(n[nH]1)CC       3.74572    0.869100    0.793710   2.3953   86.67 -0.2275  0.0295  0.2570  1567.4005  0.183529 -383.312776 -383.303064 -383.302119 -383.348734  35.039 -2017.048614 -2029.618247 -2041.472520 -1876.626533
126300  gdb_126301                  CCc1cc(on1)CC       4.75276    0.837060    0.769410   2.9068   83.18 -0.2463  0.0000  0.2463  1575.4046  0.170520 -403.167773 -403.158306 -403.157361 -403.203207  33.938 -1938.328865 -1950.163685 -1961.424962 -1804.315533
126301  gdb_126302               CCc1cc(n[nH]1)CO       3.83168    0.871860    0.782030   3.4886   79.31 -0.2356  0.0209  0.2565  1514.6861  0.160305 -419.233106 -419.223694 -419.222750 -419.269011  33.591 -1830.721739 -1841.701892 -1852.370800 -1703.381338
126302  gdb_126303                  CCc1cc(no1)CO       4.19406    0.874810    0.784850   2.4725   75.98 -0.2471 -0.0034  0.2437  1492.2349  0.146980 -439.084880 -439.075648 -439.074703 -439.120027  32.659 -1749.979529 -1760.184080 -1770.259365 -1628.901040
126303  gdb_126304                  CCc1cc(nn1C)N       2.88403    1.188470    0.908170   2.0687   84.12 -0.1911  0.0339  0.2249  1338.1593  0.171848 -399.360210 -399.350436 -399.349492 -399.395352  35.344 -1898.209705 -1909.851252 -1921.113156 -1763.652950
126304  gdb_126305               CCc1cc(n[nH]1)NC       3.91577    0.899890    0.784210   1.8224   84.04 -0.1859  0.0358  0.2216  1527.6235  0.172202 -399.354497 -399.344818 -399.343874 -399.390081  34.833 -1894.624746 -1906.325906 -1917.587810 -1760.345350
126305  gdb_126306                  CCc1cc(no1)NC       4.52359    0.880120    0.780730   3.0781   80.51 -0.2127  0.0091  0.2217  1517.0068  0.159356 -419.210276 -419.200875 -419.199930 -419.245419  33.573 -1816.395709 -1827.382764 -1838.051045 -1688.577146
126306  gdb_126307                  CCc1cc(nn1C)O       2.90174    1.190620    0.910450   2.5599   79.52 -0.2082  0.0276  0.2358  1310.8899  0.159541 -419.240599 -419.231133 -419.230189 -419.275752  34.057 -1835.423664 -1846.369931 -1857.038839 -1707.611376
126307  gdb_126308               CCc1cc(n[nH]1)OC       5.31622    0.842280    0.780680   2.1512   79.84 -0.2106  0.0317  0.2423  1522.2851  0.159838 -419.231219 -419.221832 -419.220888 -419.266199  33.583 -1829.537630 -1840.533470 -1851.202378 -1701.616783
126308  gdb_126309                  CCc1cc(no1)OC       5.64858    0.852300    0.786450   1.7066   76.38 -0.2427  0.0046  0.2473  1494.2649  0.147042 -439.086021 -439.076961 -439.076017 -439.120594  32.236 -1750.695517 -1761.008000 -1771.083912 -1629.256837
126309  gdb_126310                   CCc1ccnn1C=O       2.10732    1.644560    0.990170   4.9262   78.11 -0.2556 -0.0468  0.2087  1185.2817  0.136917 -418.049686 -418.041387 -418.040443 -418.082946  30.191 -1715.966659 -1725.868123 -1735.351039 -1600.337458
126310  gdb_126311                 CCC1=CC=NNC1=N       2.86859    1.408230    1.018390   1.3122   84.18 -0.2090 -0.0486  0.1603  1178.8840  0.150085 -398.152807 -398.144609 -398.143665 -398.185689  31.238 -1768.405076 -1779.258471 -1789.334383 -1645.801112
126311  gdb_126312                CCc1ccn[nH]c1=O       2.91468    1.415820    1.025940   2.6892   78.64 -0.2353 -0.0576  0.1777  1156.1811  0.138152 -418.060520 -418.052520 -418.051576 -418.093323  29.973 -1722.765091 -1732.854181 -1742.337097 -1606.849119
126312  gdb_126313                 CCC1=CC=NOC1=N       2.89837    1.408680    1.022700   3.0650   80.16 -0.2374 -0.0704  0.1670  1162.1100  0.136363 -418.000945 -417.992736 -417.991791 -418.034042  30.629 -1685.381242 -1695.339183 -1704.821471 -1569.649758
126313  gdb_126314                   CCc1ccnoc1=O       2.95197    1.415650    1.030890   4.9275   74.71 -0.2650 -0.0819  0.1831  1139.8516  0.124183 -437.902177 -437.894129 -437.893185 -437.935155  29.629 -1635.674372 -1644.844789 -1653.734709 -1526.605778
126314  gdb_126315                  CCc1cn(nc1C)C       2.71897    1.186610    0.892660   1.9383   87.50 -0.2191  0.0314  0.2504  1388.2228  0.182326 -383.310570 -383.300441 -383.299497 -383.346665  35.682 -2015.664330 -2027.972291 -2039.827191 -1875.328217
126315  gdb_126316                  CCc1cn(nc1N)C       2.92631    1.177850    0.902560   1.7281   84.46 -0.1922  0.0371  0.2293  1352.0621  0.171875 -399.359334 -399.349537 -399.348593 -399.394871  35.253 -1897.660007 -1909.287121 -1920.549025 -1763.351118
126316  gdb_126317                  CCc1cn(nc1O)C       2.99368    1.175940    0.903590   2.0802   80.27 -0.2067  0.0313  0.2380  1332.9184  0.159531 -419.240003 -419.230455 -419.229511 -419.275554  34.057 -1835.049669 -1845.944480 -1856.613388 -1707.487130
126317  gdb_126318                 CCc1cnn(c1)C=O       5.58467    0.850320    0.783350   4.7599   79.86 -0.2564 -0.0460  0.2104  1456.6476  0.136592 -418.049927 -418.041458 -418.040513 -418.083974  30.288 -1716.117888 -1725.912676 -1735.394965 -1600.982537
126318  gdb_126319                 CCc1cn(nn1)C=O       5.03430    0.918150    0.784040   5.4308   74.72 -0.2691 -0.0671  0.2020  1409.4024  0.123984 -434.083582 -434.075180 -434.074236 -434.117524  29.663 -1588.632532 -1597.580183 -1606.470103 -1479.808667
126319  gdb_126320                  CCc1cnc(nn1)C       4.61486    1.011850    0.898910   2.2670   82.20 -0.2274 -0.0654  0.1620  1349.4466  0.147528 -398.159180 -398.150332 -398.149388 -398.193791  31.586 -1772.404191 -1782.849705 -1792.925617 -1650.885190
126320  gdb_126321                  CCc1cnc(nn1)N       4.64384    1.027550    0.908490   1.9790   80.28 -0.2224 -0.0573  0.1651  1303.6317  0.137218 -414.220693 -414.212244 -414.211299 -414.254399  31.307 -1662.399980 -1672.206691 -1681.688979 -1546.690458
126321  gdb_126322                  CCc1cnc(nn1)O       4.72301    1.026610    0.907500   3.6527   74.71 -0.2351 -0.0713  0.1638  1280.2009  0.125199 -434.095760 -434.087749 -434.086805 -434.129217  29.409 -1596.274337 -1605.467344 -1614.357264 -1487.146129
126322  gdb_126323                   CCc1cnnn1C=O       2.12024    1.641450    0.991060   5.9945   73.55 -0.2710 -0.0685  0.2025  1168.0771  0.124423 -434.081516 -434.073229 -434.072285 -434.114918  29.501 -1587.336099 -1596.355913 -1605.245833 -1478.173378
126323  gdb_126324                 CCC1=CN=NNC1=N       2.87945    1.419420    1.024190   1.0670   80.06 -0.2331 -0.0671  0.1660  1156.0891  0.137669 -414.177672 -414.169541 -414.168597 -414.210586  30.451 -1635.403916 -1645.410174 -1654.893090 -1519.197406
126324  gdb_126325                CCc1cnn[nH]c1=O       2.92712    1.424960    1.030550   1.4480   74.61 -0.2577 -0.0764  0.1813  1134.5168  0.125639 -434.083825 -434.075869 -434.074924 -434.116710  29.251 -1588.785017 -1598.012537 -1606.901829 -1479.297874
126325  gdb_126326                 CCC1=CN=NOC1=N       2.88498    1.423440    1.028250   2.6250   76.63 -0.2591 -0.0928  0.1662  1139.2542  0.123439 -434.033357 -434.025015 -434.024071 -434.066652  30.525 -1557.115893 -1566.101194 -1574.991114 -1447.886029
126326  gdb_126327                   CCc1cnnoc1=O       2.94377    1.429290    1.036470   4.2861   71.10 -0.2776 -0.1039  0.1737  1117.0695  0.111254 -453.932918 -453.924747 -453.923803 -453.966080  29.502 -1506.360455 -1514.564508 -1522.861432 -1403.784696
126327  gdb_126328                CCc1c[nH]nc1C#C       1.94907    1.750140    0.987360   2.6893   83.25 -0.2284 -0.0039  0.2245  1192.4076  0.136464 -380.868875 -380.860182 -380.859238 -380.902642  32.263 -1739.181982 -1748.836835 -1758.319751 -1624.126951
126328  gdb_126329                CCc1c[nH]nc1C#N       1.97279    1.753440    0.993220   6.2308   77.17 -0.2622 -0.0275  0.2347  1165.7132  0.126377 -396.974364 -396.966077 -396.965133 -397.008001  29.962 -1656.773107 -1665.793549 -1674.683469 -1548.013875
126329  gdb_126330                CCc1c[nH]nc1C=O       2.03535    1.548700    0.939120   5.4838   77.52 -0.2441 -0.0459  0.1981  1234.3177  0.136904 -418.043343 -418.034811 -418.033867 -418.077107  30.741 -1711.986369 -1721.741624 -1731.224540 -1596.673433
126330  gdb_126331                 CCc1c[nH]nc1CC       1.75060    1.665820    0.963810   1.9585   85.16 -0.2282  0.0278  0.2560  1304.9113  0.183590 -383.309049 -383.299411 -383.298467 -383.344865  35.017 -2014.709888 -2027.325957 -2039.180857 -1874.198701
126331  gdb_126332                 CCc1c[nH]nc1CO       1.95697    1.632050    0.991540   2.9055   77.96 -0.2349  0.0199  0.2548  1222.2338  0.160840 -419.231716 -419.222647 -419.221703 -419.265840  33.389 -1829.849502 -1841.044890 -1851.713798 -1701.391507
126332  gdb_126333                 CCc1c[nH]nc1NC       2.06067    1.484170    0.926650   1.5776   82.83 -0.1878  0.0393  0.2270  1312.2719  0.172212 -399.351999 -399.342379 -399.341435 -399.386779  34.972 -1893.057229 -1904.795412 -1916.057316 -1758.273315
126333  gdb_126334                 CCc1c[nH]nc1OC       2.04954    1.586240    0.955740   1.5705   78.72 -0.2097  0.0340  0.2437  1262.1082  0.159978 -419.229025 -419.219699 -419.218755 -419.263516  33.581 -1828.160875 -1839.194994 -1849.863902 -1699.933176
126334  gdb_126335                CCc1c[nH]ncc1=O       2.89281    1.400340    1.014000   4.9452   78.84 -0.2263 -0.0379  0.1884  1164.9416  0.137920 -418.044850 -418.036722 -418.035778 -418.077790  30.398 -1712.932025 -1722.940794 -1732.423710 -1597.102021
126335  gdb_126336                 CCC1=CNN=NC1=N       2.90958    1.414850    1.024030   4.7508   80.72 -0.2203 -0.0517  0.1686  1156.9177  0.137438 -414.172517 -414.164243 -414.163298 -414.205711  30.851 -1632.169107 -1642.085631 -1651.567920 -1516.138300
126336  gdb_126337                   CCc1conc1C#C       1.96148    1.741620    0.986100   3.2993   78.65 -0.2607 -0.0349  0.2258  1177.5656  0.123374 -400.716891 -400.708395 -400.707450 -400.750520  31.118 -1656.081592 -1664.971512 -1673.860805 -1547.677530
126337  gdb_126338                   CCc1conc1C#N       1.98318    1.745980    0.991580   4.9830   72.89 -0.2836 -0.0604  0.2232  1151.5737  0.113064 -416.818714 -416.810576 -416.809631 -416.852188  29.033 -1571.372270 -1579.597658 -1587.893954 -1469.248318
126338  gdb_126339                   CCc1conc1C=O       2.21070    1.632230    1.006520   2.5039   72.31 -0.2704 -0.0712  0.1991  1148.5805  0.123999 -437.896394 -437.888100 -437.887156 -437.929732  29.734 -1632.045487 -1641.061537 -1649.951457 -1523.202796
126339  gdb_126340                    CCc1conc1CC       1.75559    1.673830    0.962240   3.1678   80.88 -0.2482 -0.0034  0.2448  1287.1374  0.170639 -403.160522 -403.151107 -403.150162 -403.195790  33.891 -1933.778798 -1945.646248 -1956.907524 -1799.661299
126340  gdb_126341                    CCc1conc1CO       1.96911    1.623920    0.988510   1.9692   73.83 -0.2554 -0.0119  0.2435  1208.6765  0.147752 -439.082282 -439.073383 -439.072439 -439.116398  32.293 -1748.349261 -1758.762772 -1768.838684 -1626.623810
126341  gdb_126342                    CCc1conc1NC       2.02608    1.526720    0.931620   3.4611   78.65 -0.2178  0.0116  0.2294  1288.9433  0.159634 -419.205856 -419.196627 -419.195682 -419.240110  33.533 -1813.622119 -1824.717106 -1835.385386 -1685.245701
126342  gdb_126343                    CCc1conc1OC       2.04716    1.586690    0.955020   2.0242   74.65 -0.2466  0.0046  0.2511  1247.9100  0.147284 -439.080928 -439.071941 -439.070997 -439.115169  32.140 -1747.499613 -1757.857904 -1767.933816 -1625.852601
126343  gdb_126344                 CCC1=CON=CC1=N       2.84086    1.394790    1.005350   0.6941   79.74 -0.2358 -0.0549  0.1809  1173.8946  0.136706 -417.990763 -417.982620 -417.981675 -418.023744  30.463 -1678.991946 -1688.991302 -1698.473590 -1563.187670
126344  gdb_126345                   CCc1concc1=O       2.88704    1.396490    1.010410   2.4955   74.22 -0.2511 -0.0676  0.1835  1153.4636  0.124243 -437.886565 -437.878501 -437.877557 -437.919598  29.639 -1625.877702 -1635.038078 -1643.927998 -1516.843620
126345  gdb_126346                 CCC1=CON=NC1=N       2.85330    1.415610    1.016640   2.0568   77.05 -0.2453 -0.0803  0.1650  1148.5333  0.123142 -434.026950 -434.018549 -434.017605 -434.060364  30.817 -1553.095443 -1562.043721 -1570.933641 -1443.940252
126346  gdb_126347                 CCC1=CON=NC1=O       2.57956    0.739270    0.647680   3.8264   69.24 -0.2497 -0.0517  0.1980  1717.7960  0.105637 -454.009531 -453.997546 -453.996602 -454.053627  35.319 -1554.435802 -1560.246535 -1568.543459 -1458.721227
126347  gdb_126348               CCC1=NC(=N)C=NN1       2.86998    1.353330    0.930170   4.4719   80.31 -0.2263 -0.0423  0.1839  1234.1022  0.137626 -414.203220 -414.194768 -414.193824 -414.237413  30.714 -1651.435516 -1661.240344 -1670.723260 -1536.031590
126348  gdb_126349               CCC1=NC(=N)C=NO1       3.35236    1.228260    0.963470   1.8858   76.88 -0.2595 -0.0644  0.1951  1217.4253  0.124422 -434.052774 -434.044530 -434.043586 -434.086755  29.695 -1569.300235 -1578.347032 -1587.236952 -1460.500842
126349  gdb_126350               CCC1=NC(=N)N=NN1       3.06850    1.330630    0.954340   5.2458   76.20 -0.2457 -0.0653  0.1804  1200.5666  0.125094 -430.229921 -430.221672 -430.220728 -430.263640  29.933 -1519.586462 -1528.629494 -1537.519414 -1410.262472
126350  gdb_126351               CCC1=NC(=N)N=NO1       1.94700    0.916580    0.639080   1.1180   69.76 -0.2633 -0.0370  0.2263  1670.1685  0.105349 -450.200099 -450.187986 -450.187042 -450.242985  36.327 -1513.143827 -1518.873612 -1527.170536 -1416.309776
126351  gdb_126352               CCC1=NC(=N)NN=C1       2.88043    1.341900    0.925780   3.3234   80.36 -0.2248 -0.0669  0.1579  1239.2307  0.137295 -414.199631 -414.191304 -414.190360 -414.233182  30.723 -1649.183386 -1659.066653 -1668.549569 -1533.376600
126352  gdb_126353               CCC1=NC(=N)NN=N1       2.94252    1.362680    0.942050   1.7933   76.26 -0.2503 -0.0852  0.1652  1208.1061  0.124890 -430.229589 -430.221368 -430.220424 -430.263058  29.936 -1519.378129 -1528.438732 -1537.328652 -1409.897261
126353  gdb_126354               CCC1=NC(=N)ON=C1       2.95876    1.325090    0.925560   4.0576   76.26 -0.2548 -0.0891  0.1657  1225.2454  0.123587 -434.048112 -434.039784 -434.038840 -434.082114  30.072 -1566.374788 -1575.368875 -1584.258795 -1457.588573
126354  gdb_126355               CCC1=NC(=N)ON=N1       2.99772    1.342680    0.940840   2.4970   72.74 -0.2693 -0.1099  0.1594  1197.2353  0.110599 -450.084099 -450.075666 -450.074722 -450.118329  29.973 -1440.352783 -1448.391801 -1456.688725 -1338.087014
126355  gdb_126356              CCc1[nH]nc(n1)C#C       4.22500    0.979660    0.825210   3.2898   80.73 -0.2402 -0.0121  0.2280  1374.9576  0.124834 -396.933089 -396.924524 -396.923579 -396.967381  30.997 -1630.872673 -1639.718668 -1648.607960 -1522.524459
126356  gdb_126357                 CCc1nc(no1)C#C       5.59559    0.906590    0.828930   1.8871   76.72 -0.2673 -0.0437  0.2235  1374.4839  0.111646 -416.785464 -416.777036 -416.776092 -416.819632  30.037 -1550.507596 -1558.551006 -1566.847930 -1448.819135
126357  gdb_126358                 CCc1nc(no1)C#N       5.57412    0.908150    0.830750   5.4265   70.67 -0.3068 -0.0708  0.2360  1345.0040  0.101214 -432.885052 -432.876973 -432.876029 -432.919094  28.025 -1464.395790 -1471.769021 -1479.472949 -1369.005637
126358  gdb_126359                 CCc1nc(=O)cno1       3.32756    1.233300    0.968040   3.2637   70.65 -0.2590 -0.0765  0.1825  1193.5205  0.112028 -453.950722 -453.942576 -453.941632 -453.984826  28.851 -1517.532625 -1525.752365 -1534.049289 -1415.547980
126359  gdb_126360               CCC1=NC(=O)N=NO1       1.99751    0.881500    0.680770   2.6931   64.30 -0.2782 -0.0417  0.2365  1615.8898  0.095023 -470.108905 -470.097200 -470.096256 -470.152870  33.962 -1468.189710 -1473.286966 -1480.990893 -1378.770305
126360  gdb_126361              CCc1cn[nH]c(=O)n1       2.92548    1.336660    0.927860   4.1422   74.34 -0.2547 -0.0767  0.1781  1217.3566  0.125515 -434.109108 -434.101039 -434.100095 -434.142418  29.406 -1604.650327 -1613.806938 -1622.696858 -1495.429876
126361  gdb_126362              CCc1nc(=O)[nH]nn1       2.98939    1.358670    0.944860   1.9747   70.33 -0.2585 -0.0956  0.1628  1185.6368  0.112998 -450.137581 -450.129591 -450.128647 -450.170834  28.692 -1473.913219 -1482.230224 -1490.527148 -1371.034374
126362  gdb_126363                 CCc1cnoc(=O)n1       2.97731    1.326860    0.928240   5.7775   70.27 -0.2723 -0.1010  0.1713  1203.7035  0.111509 -453.950609 -453.942475 -453.941531 -453.984237  29.055 -1517.461717 -1525.688987 -1533.985911 -1415.178377
126363  gdb_126364                 CCc1nc(=O)onn1       3.01979    1.346150    0.941780   4.3377   66.65 -0.2810 -0.1220  0.1590  1176.0712  0.098566 -469.985126 -469.976890 -469.975946 -470.019155  28.862 -1390.517273 -1397.791358 -1405.495286 -1294.862939
126364  gdb_126365                  CCc1nc(nn1C)C       2.77104    1.246750    0.932860   2.8582   82.61 -0.2381  0.0195  0.2576  1328.9180  0.171145 -399.379847 -399.369936 -399.368992 -399.415874  34.427 -1910.532099 -1922.087677 -1933.349581 -1776.530690
126365  gdb_126366                 CCc1nc(no1)C=O       5.82040    0.871360    0.805230   4.6135   69.58 -0.2740 -0.0816  0.1923  1398.1219  0.111796 -453.960394 -453.951973 -453.951028 -453.994843  28.876 -1523.601892 -1531.649068 -1539.945364 -1421.833738
126366  gdb_126367               CCc1[nH]nc(n1)CC       3.13158    1.021590    0.829410   2.6025   81.84 -0.2445  0.0201  0.2646  1463.3784  0.172153 -399.380358 -399.370853 -399.369908 -399.416429  33.761 -1910.852756 -1922.663103 -1933.924380 -1776.878957
126367  gdb_126368                  CCc1nc(on1)CC       3.84354    0.928480    0.835880   1.6863   78.22 -0.2739 -0.0134  0.2605  1471.7584  0.159174 -419.236029 -419.226753 -419.225809 -419.271337  32.766 -1832.555948 -1843.621442 -1854.290350 -1704.840924
126368  gdb_126369               CCc1[nH]nc(n1)CO       3.06202    1.066840    0.831910   4.5352   74.23 -0.2511  0.0082  0.2593  1391.0907  0.148972 -435.300126 -435.291002 -435.290058 -435.335837  32.201 -1724.173221 -1734.444916 -1744.520828 -1603.088457
126369  gdb_126370                  CCc1nc(no1)CO       4.28850    0.918530    0.810690   3.1361   70.83 -0.2770 -0.0243  0.2527  1428.3847  0.135799 -455.154162 -455.145187 -455.144243 -455.189545  31.314 -1644.850436 -1654.327077 -1663.809993 -1530.297413
126370  gdb_126371                  CCc1nc(nn1C)N       2.75410    1.273540    0.941450   2.3066   79.36 -0.2025  0.0242  0.2267  1287.1097  0.160805 -415.430938 -415.421460 -415.420516 -415.465774  34.053 -1793.987990 -1804.926100 -1815.595008 -1665.616591
126371  gdb_126372               CCc1[nH]nc(n1)NC       4.80279    0.897700    0.789670   1.7487   79.69 -0.1976  0.0280  0.2256  1496.2995  0.160965 -415.425776 -415.416336 -415.415392 -415.460850  33.597 -1790.748789 -1801.710743 -1812.379651 -1662.526737
126372  gdb_126373                  CCc1nc(no1)NC       5.50593    0.866140    0.800850   1.7625   75.92 -0.2227 -0.0007  0.2220  1483.9217  0.147890 -435.282891 -435.273581 -435.272637 -435.318174  32.607 -1713.358104 -1723.513082 -1733.588994 -1592.004766
126373  gdb_126374                  CCc1nc(nn1C)O       2.75969    1.276720    0.942510   3.5427   74.72 -0.2235  0.0156  0.2391  1262.1302  0.148560 -435.308752 -435.299600 -435.298656 -435.343361  32.655 -1729.586114 -1739.840239 -1749.916151 -1607.809835
126374  gdb_126375               CCc1[nH]nc(n1)OC       4.85372    0.918660    0.808610   2.9680   75.28 -0.2267  0.0201  0.2468  1449.3176  0.148677 -435.298601 -435.289520 -435.288576 -435.333351  32.088 -1723.216270 -1733.514948 -1743.590860 -1601.528470
126375  gdb_126376                  CCc1nc(no1)OC       5.63871    0.886360    0.818700   0.7288   71.61 -0.2564 -0.0107  0.2457  1436.4584  0.135664 -455.153745 -455.144837 -455.143893 -455.188762  30.981 -1644.588765 -1654.107449 -1663.590365 -1529.806074
126376  gdb_126377                  CCc1ncc(nn1)C       4.67115    1.016920    0.898250   2.3797   82.30 -0.2280 -0.0643  0.1636  1348.2503  0.147466 -398.159338 -398.150443 -398.149499 -398.194184  31.610 -1772.503337 -1782.919359 -1792.995271 -1651.131801
126377  gdb_126378                  CCc1ncc(nn1)N       4.71992    1.029700    0.904920   3.1969   80.50 -0.2244 -0.0587  0.1657  1305.2282  0.136975 -414.215122 -414.206671 -414.205726 -414.248807  31.352 -1658.904128 -1668.709583 -1678.191872 -1543.181428
126378  gdb_126379                  CCc1ncc(nn1)O       4.77301    1.031360    0.905850   1.1550   75.10 -0.2382 -0.0696  0.1687  1278.7790  0.124989 -434.095330 -434.087295 -434.086351 -434.128732  29.568 -1596.004508 -1605.182455 -1614.072375 -1486.841787
126379  gdb_126380                   CCc1ncnn1C=O       2.18672    1.627450    1.001900   3.7190   72.97 -0.2796 -0.0613  0.2183  1159.5138  0.125365 -434.112140 -434.103941 -434.102997 -434.145540  29.085 -1606.552934 -1615.627970 -1624.517890 -1497.388959
126380  gdb_126381                 CCC1=NC=NNC1=N       2.70471    1.497580    0.975260   1.2409   79.82 -0.2249 -0.0625  0.1624  1181.3687  0.137655 -414.203534 -414.195321 -414.194377 -414.236739  30.575 -1651.632553 -1661.587356 -1671.070272 -1535.608649
126381  gdb_126382              CCc1c(=O)[nH]ncn1       2.72666    1.497890    0.978260   1.0260   74.37 -0.2464 -0.0734  0.1730  1162.1553  0.125719 -434.108793 -434.100776 -434.099832 -434.141971  29.328 -1604.452662 -1613.641904 -1622.531824 -1495.149379
126382  gdb_126383                 CCC1=NC=NOC1=N       2.76858    1.481690    0.976580   1.3553   75.41 -0.2584 -0.0860  0.1724  1166.4770  0.123976 -434.051266 -434.043033 -434.042089 -434.084778  29.933 -1568.353951 -1577.407651 -1586.297571 -1459.260257
126383  gdb_126384                 CCc1c(=O)oncn1       2.78754    1.485830    0.980750   3.2014   70.14 -0.2648 -0.0996  0.1652  1147.0267  0.111791 -453.949873 -453.941811 -453.940866 -453.983212  28.956 -1516.999870 -1525.272321 -1533.568618 -1414.535180
126384  gdb_126385              CCC1=NN(C)C(=N)O1       3.41901    1.135710    0.907770   2.2115   77.68 -0.2039  0.0114  0.2153  1318.9938  0.147268 -435.291217 -435.281815 -435.280870 -435.326544  32.891 -1718.582744 -1728.679991 -1738.755275 -1597.257016
126385  gdb_126386            CCc1[nH]c(=O)n(n1)C       3.43509    1.101070    0.888240   3.1658   75.95 -0.2116  0.0212  0.2328  1335.9006  0.148305 -435.326121 -435.316881 -435.315937 -435.360726  32.794 -1740.485318 -1750.684222 -1760.760134 -1618.706529
126386  gdb_126387               CCc1nn(c(=O)o1)C       3.46332    1.136660    0.910950   2.9340   72.24 -0.2332  0.0051  0.2383  1297.4985  0.135768 -455.200770 -455.191774 -455.190830 -455.235212  31.453 -1674.097376 -1683.560839 -1693.043755 -1558.953867
126387  gdb_126388                CCc1cc(n(n1)C)C       3.30100    1.049760    0.856990   2.3468   87.72 -0.2234  0.0324  0.2559  1442.9534  0.182255 -383.313037 -383.302881 -383.301937 -383.349548  35.663 -2017.212394 -2029.503413 -2041.358313 -1877.137325
126388  gdb_126389                CCc1nc(n(n1)C)C       3.26149    1.105540    0.882430   2.9422   83.03 -0.2385  0.0178  0.2563  1391.2556  0.171021 -399.380601 -399.370626 -399.369682 -399.417125  34.456 -1911.005241 -1922.520659 -1933.782563 -1777.315704
126389  gdb_126390                CCc1cc(n(n1)C)N       3.38049    1.055540    0.860230   3.0498   84.18 -0.2013  0.0421  0.2434  1408.7966  0.171619 -399.358848 -399.348985 -399.348041 -399.394313  35.400 -1897.355038 -1908.940736 -1920.202640 -1763.000968
126390  gdb_126391                CCc1nc(n(n1)C)N       3.35842    1.112440    0.890810   3.2845   79.44 -0.2170  0.0335  0.2505  1354.3823  0.160537 -415.430933 -415.421364 -415.420420 -415.465871  34.092 -1793.984853 -1804.865859 -1815.534767 -1665.677460
126391  gdb_126392                CCc1cc(n(n1)C)O       3.41054    1.058050    0.862400   2.5110   79.85 -0.2110  0.0428  0.2538  1384.3809  0.158993 -419.237342 -419.227582 -419.226637 -419.273109  34.507 -1833.379868 -1844.141647 -1854.809927 -1705.952870
126392  gdb_126393                CCc1nc(n(n1)C)O       3.40264    1.113520    0.892350   1.9340   75.21 -0.2300  0.0322  0.2621  1331.8410  0.148270 -435.311563 -435.302270 -435.301326 -435.346446  32.832 -1731.350042 -1741.515688 -1751.591600 -1609.745700
126393  gdb_126394                CCc1c(cn(n1)C)C       2.56905    1.243060    0.904140   1.9739   87.46 -0.2192  0.0304  0.2496  1373.9278  0.182312 -383.310447 -383.300281 -383.299337 -383.346650  35.697 -2015.587146 -2027.871890 -2039.726790 -1875.318804
126394  gdb_126395                CCc1c(cn(n1)C)N       2.64925    1.242740    0.909020   2.4067   84.59 -0.1881  0.0323  0.2204  1343.7407  0.171402 -399.353300 -399.343299 -399.342355 -399.388848  35.600 -1893.873618 -1905.372720 -1916.634624 -1759.571632
126395  gdb_126396                CCc1c(cn(n1)C)O       2.72814    1.234020    0.913540   0.5247   80.29 -0.2028  0.0272  0.2300  1320.6097  0.158900 -419.230674 -419.220923 -419.219979 -419.266049  34.577 -1829.195638 -1839.963065 -1850.631973 -1701.522656
126396  gdb_126397                CCc1c(nn(n1)C)C       2.57736    1.268990    0.920860   0.1181   83.46 -0.2342  0.0084  0.2426  1341.5255  0.170825 -399.357939 -399.347929 -399.346985 -399.394323  34.506 -1896.784632 -1908.278087 -1919.539991 -1763.007243
126397  gdb_126398                CCc1c(nn(n1)C)N       2.70157    1.260530    0.924500   1.1730   80.69 -0.2048  0.0126  0.2174  1312.6622  0.160138 -415.405356 -415.395635 -415.394690 -415.441082  34.237 -1777.935055 -1788.720680 -1799.388960 -1650.122139
126398  gdb_126399                CCc1c(nn(n1)C)O       2.88775    1.240120    0.929120   1.1418   76.60 -0.2203  0.0068  0.2271  1288.8201  0.147861 -435.284526 -435.275130 -435.274186 -435.320154  32.972 -1714.384081 -1724.485093 -1734.561005 -1593.247234
126399  gdb_126400                 CCc1ccn(n1)C=O       3.96154    0.979630    0.832250   4.2660   79.98 -0.2652 -0.0445  0.2206  1382.5586  0.136480 -418.053502 -418.045064 -418.044120 -418.087547  30.362 -1718.361233 -1728.175474 -1737.658390 -1603.224627
126400  gdb_126401                 CCc1ncn(n1)C=O       4.41838    0.967230    0.838310   2.5751   74.97 -0.2797 -0.0602  0.2195  1358.5002  0.125050 -434.114302 -434.106022 -434.105078 -434.148157  29.188 -1607.909609 -1616.933816 -1625.823736 -1499.031150
126401  gdb_126402                 CCc1cnn(n1)C=O       5.38878    0.893150    0.816580   4.0581   76.07 -0.2791 -0.0632  0.2159  1395.8647  0.124945 -434.094748 -434.086446 -434.085502 -434.128843  29.179 -1595.639298 -1604.649700 -1613.539620 -1486.911441
126402  gdb_126403                 CCc1nnn(n1)C=O       5.83615    0.899170    0.828420   3.6773   71.33 -0.2943 -0.0857  0.2086  1365.1549  0.112465 -450.130919 -450.122660 -450.121716 -450.164950  28.493 -1469.732755 -1477.880959 -1486.177883 -1367.342111
126403  gdb_126404                CCc1cc2n(n1)CC2       5.07171    1.006750    0.911150   2.6123   84.89 -0.2263  0.0356  0.2620  1342.1807  0.161190 -382.066031 -382.057665 -382.056721 -382.100271  30.645 -1862.556526 -1874.193680 -1884.862588 -1734.427346
126404  gdb_126405                CCc1nc2n(n1)CC2       5.18934    1.043620    0.933900   3.1018   80.09 -0.2425  0.0254  0.2679  1297.4251  0.149673 -398.127438 -398.119226 -398.118282 -398.161448  29.552 -1752.485800 -1763.330410 -1773.406322 -1630.589667
126405  gdb_126406               CCc1[nH]c(nn1)CC       3.67818    0.922960    0.809770   5.3965   82.37 -0.2382  0.0249  0.2631  1510.5087  0.171580 -399.370702 -399.361160 -399.360216 -399.406210  34.075 -1904.793529 -1916.580658 -1927.842562 -1770.466443
126406  gdb_126407                  CCc1nnc(o1)CC       3.41943    0.997150    0.850610   3.6437   78.34 -0.2596 -0.0001  0.2595  1438.0794  0.159095 -419.245944 -419.236658 -419.235714 -419.281263  32.799 -1838.777700 -1849.836919 -1860.505827 -1711.069578
126407  gdb_126408              CCc1cc([nH]n1)C#C       4.90708    0.884350    0.792680   1.3186   87.12 -0.2301 -0.0180  0.2121  1448.4713  0.136321 -380.873053 -380.864265 -380.863321 -380.907307  32.315 -1741.803714 -1751.398954 -1760.881870 -1627.054281
126408  gdb_126409              CCc1cc([nH]n1)C#N       4.91091    0.885120    0.793810   2.6790   80.47 -0.2635 -0.0427  0.2208  1418.3793  0.126127 -396.976058 -396.967667 -396.966723 -397.010080  30.102 -1657.836107 -1666.791288 -1675.681208 -1549.318466
126409  gdb_126410               CCC1=NNC(=N)C=C1       4.60502    1.024250    0.846570   2.4167   85.57 -0.2064 -0.0480  0.1584  1357.2312  0.149458 -398.151996 -398.143644 -398.142700 -398.185229  31.622 -1767.896166 -1778.652925 -1788.728837 -1645.512458
126410  gdb_126411               CCC1=NNC(=N)C=N1       4.75440    1.049870    0.869110   1.1208   81.66 -0.2196 -0.0711  0.1485  1315.4905  0.137578 -414.201745 -414.193499 -414.192555 -414.235030  30.694 -1650.509940 -1660.444035 -1669.926951 -1534.536236
126411  gdb_126412               CCC1=NNC(=N)N=C1       4.78515    1.042240    0.864910   3.3643   81.29 -0.2188 -0.0729  0.1459  1318.9621  0.137741 -414.203269 -414.194993 -414.194049 -414.236872  30.529 -1651.466264 -1661.381533 -1670.864449 -1535.692108
126412  gdb_126413              CCc1ccc(=O)[nH]n1       4.62498    1.025490    0.848090   3.6147   79.25 -0.2333 -0.0583  0.1751  1331.6850  0.137596 -418.058774 -418.050668 -418.049724 -418.091870  30.302 -1721.669460 -1731.692034 -1741.174950 -1605.937348
126413  gdb_126414              CCc1ncc(=O)[nH]n1       4.79192    1.047040    0.868410   2.3368   75.30 -0.2467 -0.0799  0.1668  1292.6636  0.125531 -434.104724 -434.096716 -434.095771 -434.137773  29.501 -1601.899328 -1611.094217 -1619.983509 -1492.515096
126414  gdb_126415              CCc1n[nH]c(=O)n1C       3.29075    1.239040    0.915460   3.2383   73.99 -0.2147  0.0263  0.2410  1262.4854  0.148340 -435.324573 -435.315323 -435.314379 -435.358892  32.842 -1739.513934 -1749.706563 -1759.782475 -1617.555677
126415  gdb_126416              CCc1cnc(=O)[nH]n1       4.83090    1.038420    0.863750   4.7621   74.94 -0.2519 -0.0818  0.1701  1297.2815  0.125609 -434.105412 -434.097371 -434.096427 -434.138750  29.358 -1602.331054 -1611.505235 -1620.395155 -1493.128173
126416  gdb_126417             CCc1c(c([nH]n1)C)C       2.83106    1.216250    0.925050   2.3722   86.39 -0.2193  0.0328  0.2520  1346.2024  0.182383 -383.317705 -383.307491 -383.306547 -383.353632  36.272 -2020.141606 -2032.396229 -2044.251130 -1879.700072
126417  gdb_126418             CCc1c(c([nH]n1)C)N       2.88243    1.231390    0.933300   1.5627   82.87 -0.2070  0.0327  0.2397  1314.5061  0.171596 -399.360807 -399.350809 -399.349865 -399.396041  35.943 -1898.584328 -1910.085313 -1921.347217 -1764.085304
126418  gdb_126419             CCc1c(c([nH]n1)C)O       2.93239    1.237680    0.938870   1.1041   79.51 -0.2029  0.0294  0.2323  1292.4025  0.158771 -419.238992 -419.229021 -419.228077 -419.274427  35.299 -1834.415257 -1845.044632 -1855.713540 -1706.779927
126419  gdb_126420              CCc1cc([nH]n1)C=O       5.31023    0.854370    0.780950   2.2352   80.26 -0.2572 -0.0635  0.1937  1458.8639  0.136936 -418.054027 -418.045436 -418.044492 -418.088511  30.642 -1718.690675 -1728.408907 -1737.891823 -1603.829545
126420  gdb_126421               CCc1cc([nH]n1)CO       5.10225    0.817410    0.747960   1.8352   79.33 -0.2344  0.0186  0.2531  1551.5076  0.160453 -419.233644 -419.224372 -419.223428 -419.268886  33.407 -1831.059339 -1842.127343 -1852.796251 -1703.302899
126421  gdb_126422               CCc1nc([nH]n1)CO       4.85935    0.880850    0.785770   3.3245   74.60 -0.2437  0.0227  0.2663  1471.4146  0.148472 -435.299895 -435.290520 -435.289576 -435.336294  32.521 -1724.028267 -1734.142457 -1744.218369 -1603.375229
126422  gdb_126423             CCc1c(c([nH]n1)N)C       2.84596    1.226660    0.930950   2.9708   82.79 -0.2002  0.0399  0.2401  1311.3039  0.171477 -399.362694 -399.352630 -399.351686 -399.398014  36.129 -1899.768437 -1911.228007 -1922.489911 -1765.323379
126423  gdb_126424             CCc1c(c([nH]n1)N)N       2.88729    1.243200    0.939900   2.0866   79.15 -0.1955  0.0437  0.2392  1279.6096  0.161129 -415.407528 -415.397912 -415.396968 -415.442045  35.464 -1779.298004 -1790.149518 -1800.818426 -1650.726430
126424  gdb_126425             CCc1c(c([nH]n1)N)O       2.92956    1.262350    0.945680   2.0113   75.59 -0.1975  0.0378  0.2353  1253.3039  0.148109 -435.283289 -435.273623 -435.272679 -435.317837  34.919 -1713.607852 -1723.539437 -1733.615349 -1591.793295
126425  gdb_126426               CCc1cc([nH]n1)NC       3.47514    0.950790    0.789240   3.3054   83.57 -0.1951  0.0430  0.2381  1505.6688  0.172050 -399.351817 -399.342165 -399.341220 -399.386979  34.979 -1892.943022 -1904.661125 -1915.922401 -1758.398817
126426  gdb_126427               CCc1nc([nH]n1)NC       4.81228    0.898430    0.794980   3.7506   79.55 -0.2098  0.0418  0.2516  1490.8728  0.160794 -415.424013 -415.414547 -415.413603 -415.458894  33.754 -1789.642490 -1800.588130 -1811.257038 -1661.299330
126427  gdb_126428             CCc1c(c([nH]n1)O)C       2.85688    1.235920    0.932190   2.5919   78.24 -0.2078  0.0432  0.2511  1284.8699  0.158915 -419.241237 -419.231437 -419.230493 -419.276226  35.161 -1835.824015 -1846.560694 -1857.229602 -1707.908816
126428  gdb_126429             CCc1c(c([nH]n1)O)N       2.89771    1.247720    0.941110   2.0320   74.50 -0.2071  0.0430  0.2501  1255.4843  0.148886 -435.287292 -435.278038 -435.277094 -435.321679  34.087 -1716.119771 -1726.309889 -1736.385801 -1594.204185
126429  gdb_126430             CCc1c(c([nH]n1)O)O       2.93720    1.267390    0.946140   2.1835   71.03 -0.2057  0.0402  0.2459  1229.6446  0.135841 -455.160856 -455.151627 -455.150683 -455.194818  33.754 -1649.050981 -1658.368235 -1667.851151 -1533.606268
126430  gdb_126431               CCc1cc([nH]n1)OC       3.60387    0.959500    0.800040   2.8434   79.10 -0.2117  0.0426  0.2543  1468.1984  0.159743 -419.227404 -419.218044 -419.217100 -419.262346  33.603 -1827.143683 -1838.156466 -1848.825374 -1699.198991
126431  gdb_126432              CCc1c(c[nH]n1)C#C       1.95416    1.746200    0.986540   1.8575   83.32 -0.2234  0.0027  0.2261  1192.0002  0.136374 -380.873723 -380.864983 -380.864038 -380.907571  32.427 -1742.224145 -1751.849506 -1761.331794 -1627.219943
126432  gdb_126433              CCc1c(c[nH]n1)C#N       1.96361    1.758970    0.991410   4.3378   77.29 -0.2605 -0.0200  0.2405  1165.4624  0.126424 -396.980280 -396.971992 -396.971048 -397.013892  30.000 -1660.485450 -1669.505265 -1678.395185 -1551.710530
126433  gdb_126434              CCc1c(c[nH]n1)C=O       2.06608    1.526100    0.937870   2.4986   77.33 -0.2462 -0.0418  0.2043  1234.4113  0.137090 -418.052122 -418.043594 -418.042650 -418.085965  30.697 -1717.495271 -1727.253035 -1736.735952 -1602.231907
126434  gdb_126435               CCc1c(c[nH]n1)CO       2.08911    1.408770    0.900180   1.8623   78.03 -0.2266  0.0319  0.2585  1308.2520  0.159880 -419.228803 -419.219307 -419.218363 -419.264522  33.798 -1828.021568 -1838.949010 -1849.617918 -1700.564450
126435  gdb_126436               CCc1c(c[nH]n1)NC       2.03730    1.488170    0.924820   2.2869   82.77 -0.1861  0.0348  0.2209  1313.8383  0.172197 -399.346950 -399.337412 -399.336468 -399.381677  34.878 -1889.888936 -1901.678575 -1912.940479 -1755.071764
126436  gdb_126437               CCc1c(c[nH]n1)OC       2.00751    1.595840    0.950780   3.0260   78.81 -0.2064  0.0303  0.2367  1266.4011  0.159784 -419.221468 -419.212169 -419.211225 -419.256027  33.626 -1823.418790 -1834.469851 -1845.138759 -1695.233761
126437  gdb_126438              CCc1c(=O)cc[nH]n1       2.60685    1.515110    0.969470   4.7993   78.82 -0.2234 -0.0309  0.1925  1187.0112  0.137415 -418.047425 -418.039209 -418.038265 -418.080727  30.658 -1714.547861 -1724.501409 -1733.984325 -1598.945015
126438  gdb_126439                 CCC1=NNC=NC1=N       2.70447    1.511300    0.981050   3.8964   79.53 -0.2262 -0.0346  0.1916  1176.5283  0.138016 -414.208134 -414.199896 -414.198952 -414.241449  30.565 -1654.519095 -1664.458210 -1673.941126 -1538.564217
126439  gdb_126440              CCc1c(n[nH]n1)C#C       1.90711    1.822740    0.998030   0.6296   79.07 -0.2423 -0.0220  0.2203  1167.6151  0.124928 -396.913133 -396.904607 -396.903662 -396.947122  31.010 -1618.350104 -1627.220571 -1636.109863 -1509.811754
126440  gdb_126441              CCc1c(n[nH]n1)C#N       1.89815    1.844410    1.002260   4.0103   73.19 -0.2800 -0.0464  0.2336  1143.3147  0.114677 -413.016569 -413.008404 -413.007460 -413.050910  28.793 -1534.652953 -1542.860771 -1551.157695 -1432.712861
126441  gdb_126442              CCc1c(n[nH]n1)C=O       2.14484    1.510510    0.948050   3.3928   73.23 -0.2572 -0.0607  0.1964  1211.2540  0.125347 -434.087049 -434.078659 -434.077715 -434.121046  29.533 -1590.808106 -1599.763287 -1608.653207 -1482.018753
126442  gdb_126443               CCc1c(n[nH]n1)CC       1.82148    1.630910    0.975620   0.5289   80.96 -0.2466  0.0029  0.2495  1281.1602  0.172257 -399.354648 -399.345228 -399.344284 -399.390421  33.704 -1894.719500 -1906.583185 -1917.845089 -1760.558703
126443  gdb_126444               CCc1c(n[nH]n1)CO       1.94215    1.683850    1.003910   1.0473   73.80 -0.2548 -0.0037  0.2510  1194.6676  0.149251 -435.276152 -435.267217 -435.266273 -435.310359  32.213 -1709.129321 -1719.519615 -1729.595527 -1587.100783
126444  gdb_126445               CCc1c(n[nH]n1)NC       2.15213    1.460930    0.935940   1.4374   78.80 -0.2012  0.0133  0.2145  1288.7605  0.160664 -415.396618 -415.387125 -415.386181 -415.431688  33.791 -1772.451881 -1783.380578 -1794.049486 -1644.227320
126445  gdb_126446               CCc1c(n[nH]n1)OC       2.12668    1.564990    0.963590   1.0510   74.76 -0.2241  0.0072  0.2313  1239.7879  0.148384 -435.271996 -435.262812 -435.261868 -435.306624  32.401 -1706.521393 -1716.755437 -1726.831349 -1584.757037
126446  gdb_126447                 CCC1=NNN=CC1=N       2.65917    1.504570    0.972220   1.7968   81.10 -0.2203 -0.0401  0.1802  1183.9797  0.137635 -414.178951 -414.170679 -414.169735 -414.212246  30.719 -1636.206500 -1646.124279 -1655.607195 -1520.239071
126447  gdb_126448                 CCC1=NNN=NC1=N       2.77590    1.495160    0.983350   2.7469   76.70 -0.2420 -0.0628  0.1792  1158.0543  0.125057 -430.205283 -430.197027 -430.196083 -430.239008  30.018 -1504.125895 -1513.164535 -1522.054455 -1394.805670
126448  gdb_126449                 CCc1cc(on1)C#C       4.89862    0.900480    0.798580   2.9006   83.46 -0.2474 -0.0423  0.2050  1422.2963  0.123210 -400.722171 -400.713623 -400.712679 -400.756018  31.172 -1659.394840 -1668.252129 -1677.142049 -1551.127574
126449  gdb_126450                 CCc1cc(on1)C#N       4.87752    0.902500    0.799370   4.6349   76.66 -0.2844 -0.0688  0.2156  1393.1071  0.112835 -416.822035 -416.813841 -416.812897 -416.855718  29.118 -1573.456227 -1581.646475 -1589.943399 -1471.463424
126450  gdb_126451               CCC1=NOC(=N)C=C1       4.56358    1.041810    0.857090   3.6602   81.41 -0.2361 -0.0689  0.1673  1330.0127  0.135831 -418.000933 -417.992614 -417.991670 -418.034239  30.980 -1685.373712 -1695.262627 -1704.745543 -1569.773377
126451  gdb_126452               CCC1=NOC(=N)C=N1       4.71757    1.064140    0.877600   1.5998   77.12 -0.2567 -0.0898  0.1669  1290.8643  0.123882 -434.048727 -434.040508 -434.039563 -434.082093  30.082 -1566.760706 -1575.823191 -1584.712484 -1457.575395
126452  gdb_126453                CCC1=NOC(=N)N1C       3.27113    1.249910    0.919860   3.9620   75.63 -0.2161  0.0135  0.2296  1265.1812  0.147189 -435.274074 -435.264767 -435.263823 -435.308930  32.889 -1707.825357 -1717.982218 -1728.058130 -1586.204073
126453  gdb_126454               CCC1=NOC(=N)N=C1       4.76355    1.052040    0.870930   4.3955   76.96 -0.2538 -0.0931  0.1607  1297.8868  0.123722 -434.044844 -434.036541 -434.035597 -434.079080  30.043 -1564.324089 -1573.333863 -1582.223783 -1455.684711
126454  gdb_126455                 CCc1nc(on1)C#C       4.55867    0.969220    0.836830   1.4378   78.10 -0.2721 -0.0589  0.2132  1351.7742  0.111710 -416.784914 -416.776559 -416.775615 -416.818555  29.968 -1550.162466 -1558.251684 -1566.548608 -1448.143307
126455  gdb_126456                 CCc1nc(on1)C#N       4.55383    0.970140    0.837500   3.4985   71.76 -0.3089 -0.0875  0.2214  1324.6747  0.101156 -432.881302 -432.873274 -432.872330 -432.914784  28.064 -1462.042632 -1469.447865 -1477.151793 -1366.301074
126456  gdb_126457                 CCc1ccc(=O)on1       4.61026    1.039600    0.857220   5.4642   75.17 -0.2650 -0.0821  0.1829  1307.7627  0.123706 -437.901374 -437.893242 -437.892298 -437.934526  29.948 -1635.170482 -1644.288188 -1653.178108 -1526.211075
126457  gdb_126458                 CCc1ncc(=O)on1       4.76188    1.061600    0.877390   3.4762   71.09 -0.2653 -0.1055  0.1598  1269.4069  0.111688 -453.946216 -453.938173 -453.937228 -453.979411  29.108 -1514.705070 -1522.989443 -1531.285740 -1412.150019
126458  gdb_126459                 CCc1noc(=O)n1C       3.29237    1.249470    0.921300   5.7281   70.24 -0.2465  0.0047  0.2512  1243.8206  0.135510 -455.181196 -455.172238 -455.171294 -455.215349  31.543 -1661.814514 -1671.301823 -1680.784739 -1546.489655
126459  gdb_126460                 CCc1cnc(=O)on1       4.82001    1.050510    0.871750   5.8646   70.75 -0.2731 -0.1059  0.1671  1275.5095  0.111637 -453.946685 -453.938576 -453.937632 -453.980406  29.033 -1514.999371 -1523.242329 -1531.539253 -1412.774390
126460  gdb_126461                CCc1c(c(on1)C)C       2.85849    1.222750    0.930550   3.1916   82.58 -0.2369  0.0035  0.2404  1325.6888  0.169443 -403.173012 -403.163072 -403.162128 -403.208450  35.143 -1941.616385 -1953.154393 -1964.416297 -1807.605563
126461  gdb_126462                CCc1c(c(on1)C)N       2.94309    1.225890    0.937280   3.7506   79.74 -0.2081  0.0057  0.2139  1298.5143  0.158497 -419.215580 -419.205781 -419.204837 -419.250573  34.955 -1819.724017 -1830.461323 -1841.130231 -1691.811327
126462  gdb_126463                 CCc1cc(on1)C=O       5.28045    0.863880    0.781330   4.9398   76.10 -0.2718 -0.0808  0.1910  1441.2981  0.123466 -437.897008 -437.888536 -437.887592 -437.931094  29.866 -1632.430778 -1641.335131 -1650.225051 -1524.057464
126463  gdb_126464                 CCc1nc(on1)C=O       5.00663    0.920010    0.815250   3.2276   70.75 -0.2880 -0.0979  0.1901  1374.2180  0.111889 -453.959774 -453.951449 -453.950505 -453.993724  28.822 -1523.212837 -1531.320253 -1539.617177 -1421.131555
126464  gdb_126465                  CCc1nc(on1)CN       3.21154    1.042340    0.830650   2.2129   74.30 -0.2486 -0.0149  0.2337  1409.5474  0.148177 -435.274302 -435.265096 -435.264152 -435.309433  32.307 -1707.968429 -1718.188668 -1728.264580 -1586.519710
126465  gdb_126466                  CCc1cc(on1)CO       3.59588    0.917210    0.775780   2.1578   75.34 -0.2525 -0.0076  0.2450  1486.6222  0.147076 -439.085316 -439.076158 -439.075213 -439.120436  32.581 -1750.253123 -1760.504110 -1770.579394 -1629.157691
126466  gdb_126467                  CCc1nc(on1)CO       3.23192    1.041050    0.831240   1.3026   70.66 -0.2781 -0.0244  0.2537  1382.6014  0.135400 -455.154048 -455.144965 -455.144020 -455.189090  31.550 -1644.778900 -1654.187770 -1663.670059 -1530.011897
126467  gdb_126468                CCc1c(c(on1)N)C       2.87239    1.246370    0.937890   3.5787   79.22 -0.2063  0.0203  0.2266  1285.4480  0.158557 -419.222268 -419.212521 -419.211577 -419.257214  35.057 -1823.920797 -1834.690734 -1845.359642 -1695.978614
126468  gdb_126469                CCc1c(c(on1)N)N       2.91354    1.256560    0.946640   3.4429   75.84 -0.2045  0.0207  0.2252  1256.6367  0.148063 -435.265991 -435.256642 -435.255698 -435.300290  34.461 -1702.753202 -1712.883707 -1722.959619 -1580.782395
126469  gdb_126470                  CCc1cc(on1)NC       5.01149    0.855780    0.779300   3.6946   81.25 -0.2026  0.0233  0.2260  1526.3051  0.159063 -419.211251 -419.201741 -419.200797 -419.246300  33.952 -1817.007530 -1827.926187 -1838.595095 -1689.129981
126470  gdb_126471                  CCc1nc(on1)NC       4.99192    0.904970    0.804790   3.0038   76.34 -0.2279  0.0157  0.2436  1464.0065  0.147874 -435.285525 -435.276191 -435.275247 -435.320436  32.677 -1715.010962 -1725.150880 -1735.226792 -1593.424191
126471  gdb_126472                 CCc1noc(=NC)o1       6.36639    0.868980    0.775580   2.3049   74.08 -0.2380 -0.0008  0.2373  1482.2745  0.134170 -455.140288 -455.130945 -455.130000 -455.177190  31.850 -1636.144376 -1645.390094 -1654.872382 -1522.544539
126472  gdb_126473                  CCc1cc(on1)OC       5.20248    0.871770    0.789520   1.9132   76.57 -0.2248  0.0143  0.2391  1485.2394  0.146734 -439.083927 -439.074749 -439.073805 -439.118755  32.445 -1749.381513 -1759.619950 -1769.695862 -1628.102848
126473  gdb_126474                  CCc1nc(on1)OC       5.03746    0.927090    0.825620   1.5915   71.71 -0.2569  0.0027  0.2596  1415.9241  0.135537 -455.153531 -455.144608 -455.143664 -455.187967  31.119 -1644.454478 -1653.963749 -1663.446665 -1529.307204
126474  gdb_126475                 CCc1c(con1)C#C       1.97636    1.734130    0.986130   2.4060   78.86 -0.2445 -0.0254  0.2191  1175.8671  0.123309 -400.723077 -400.714554 -400.713610 -400.756648  31.304 -1659.963363 -1668.836340 -1677.726260 -1551.522905
126475  gdb_126476                 CCc1c(con1)C#N       1.98262    1.747570    0.990400   1.2656   73.10 -0.2831 -0.0491  0.2340  1150.2490  0.113134 -416.826970 -416.818834 -416.817890 -416.860409  29.077 -1576.552984 -1584.779627 -1593.076551 -1474.407069
126476  gdb_126477                 CCc1c(con1)C=O       2.04627    1.542030    0.937790   1.7740   72.80 -0.2641 -0.0637  0.2004  1218.8773  0.123669 -437.899129 -437.890681 -437.889736 -437.932974  29.892 -1633.761725 -1642.681138 -1651.570430 -1525.237181
126477  gdb_126478                  CCc1c(con1)CO       2.07221    1.425650    0.901450   4.1758   73.94 -0.2477 -0.0001  0.2476  1290.5079  0.147006 -439.079880 -439.070673 -439.069729 -439.114805  32.638 -1746.841984 -1757.062223 -1767.138135 -1625.624188
126478  gdb_126479                  CCc1c(con1)NC       2.02783    1.499380    0.925830   3.9404   78.59 -0.2066  0.0042  0.2107  1296.9237  0.159385 -419.198977 -419.189738 -419.188794 -419.233366  33.574 -1809.305485 -1820.394196 -1831.063104 -1681.013780
126479  gdb_126480                  CCc1c(con1)OC       2.00232    1.605010    0.951980   3.5857   74.71 -0.2295 -0.0011  0.2284  1249.5568  0.146935 -439.072747 -439.063737 -439.062793 -439.107070  32.307 -1742.365962 -1752.709821 -1762.785733 -1620.770406
126480  gdb_126481                 CCC1=NOC=CC1=N       2.58449    1.518920    0.967920   2.2250   79.76 -0.2380 -0.0455  0.1925  1191.4291  0.136253 -417.994591 -417.986386 -417.985442 -418.027768  30.723 -1681.394050 -1691.354501 -1700.837417 -1565.712766
126481  gdb_126482                 CCc1c(=O)ccon1       2.60303    1.518860    0.970490   1.7883   74.27 -0.2475 -0.0609  0.1866  1172.1225  0.123800 -437.890029 -437.881903 -437.880959 -437.923298  29.890 -1628.051393 -1637.172864 -1646.062784 -1519.165404
126482  gdb_126483                 CCC1=NOC=NC1=N       2.70006    1.514740    0.981940   0.7284   74.84 -0.2633 -0.0561  0.2072  1161.8185  0.124635 -434.056761 -434.048650 -434.047706 -434.090074  29.676 -1571.802113 -1580.932369 -1589.822289 -1462.583544
126483  gdb_126484                 CCc1c(=O)ncon1       2.71547    1.519820    0.986130   2.2634   69.35 -0.2614 -0.0732  0.1883  1141.7940  0.112062 -453.949178 -453.941143 -453.940199 -453.982581  28.868 -1516.563751 -1524.853145 -1533.150069 -1414.139222
126484  gdb_126485                 CCc1c(non1)C#C       1.94492    1.798080    0.998730   3.9385   74.88 -0.2751 -0.0592  0.2159  1151.1815  0.111277 -416.744459 -416.736105 -416.735161 -416.778024  30.220 -1524.776589 -1532.866435 -1541.163359 -1422.709740
126485  gdb_126486                 CCc1c(non1)C#N       1.96260    1.804760    1.003560   3.0802   69.30 -0.3189 -0.0857  0.2332  1125.6726  0.100768 -432.843962 -432.835924 -432.834979 -432.877465  28.252 -1438.611446 -1446.010404 -1453.713705 -1342.883065
126486  gdb_126487                 CCc1c(non1)C=O       2.09667    1.542950    0.948740   4.4292   68.80 -0.2808 -0.0929  0.1879  1195.3082  0.111232 -453.914936 -453.906539 -453.905595 -453.949002  29.121 -1495.076588 -1503.138824 -1511.435748 -1393.068097
126487  gdb_126488                  CCc1c(non1)CC       1.77616    1.682000    0.976560   4.0380   77.06 -0.2879 -0.0350  0.2529  1262.8539  0.158598 -419.189144 -419.179839 -419.178895 -419.224946  32.985 -1803.135189 -1814.182485 -1824.851393 -1675.730154
126488  gdb_126489                  CCc1c(non1)CO       1.95723    1.672380    1.000740   2.5414   70.06 -0.2907 -0.0418  0.2488  1181.9746  0.135607 -455.110079 -455.101294 -455.100349 -455.144178  31.453 -1617.187957 -1626.783825 -1636.266113 -1501.829212
126489  gdb_126490                  CCc1c(non1)NC       2.10995    1.488900    0.937280   4.8867   74.96 -0.2310 -0.0211  0.2099  1271.4354  0.147353 -435.233410 -435.224206 -435.223262 -435.267813  32.839 -1682.308331 -1692.529825 -1702.605737 -1560.402785
126490  gdb_126491                  CCc1c(non1)OC       2.10471    1.580360    0.964530   3.6215   71.01 -0.2618 -0.0289  0.2329  1224.1908  0.135038 -455.107371 -455.098469 -455.097524 -455.141690  31.361 -1615.488663 -1625.011112 -1634.493400 -1500.267970
126491  gdb_126492                 CCC1=NON=CC1=N       2.65240    1.495560    0.967580   2.0424   76.61 -0.2627 -0.0746  0.1881  1175.2885  0.123566 -434.004998 -433.996823 -433.995879 -434.038268  30.142 -1539.320365 -1548.410460 -1557.300380 -1430.074813
126492  gdb_126493                 CCc1c(=O)cnon1       2.67011    1.495860    0.970080   1.0455   71.17 -0.2596 -0.0923  0.1672  1156.5572  0.111087 -453.896599 -453.888505 -453.887560 -453.929959  29.327 -1483.569955 -1491.822326 -1500.118623 -1381.118444
126493  gdb_126494                 CCC1=NON=NC1=N       2.75374    1.488880    0.977890   1.8838   72.92 -0.2677 -0.0923  0.1755  1149.9886  0.110668 -450.038730 -450.030443 -450.029498 -450.072497  29.945 -1411.883327 -1420.013961 -1428.310258 -1309.327021
126494  gdb_126495                 CCc1c(=O)nnon1       2.76153    1.493930    0.981060   2.7014   67.58 -0.2636 -0.1105  0.1531  1131.2326  0.097895 -469.927653 -469.919370 -469.918426 -469.961571  29.373 -1354.452449 -1361.697040 -1369.400968 -1258.728461
126495  gdb_126496                CCC1CC2=CC=NN12       3.29714    1.349790    1.019340   2.8348   82.45 -0.2327  0.0346  0.2673  1191.9173  0.161493 -382.066208 -382.058138 -382.057194 -382.099389  30.278 -1862.667595 -1874.490492 -1885.159400 -1733.873883
126496  gdb_126497                CCC1CC2=CN=NN12       3.32833    1.349390    1.023200   5.1809   78.37 -0.2491  0.0118  0.2608  1170.4598  0.149383 -398.100737 -398.092820 -398.091875 -398.133675  29.388 -1735.730682 -1746.760408 -1756.835692 -1613.161859
126497  gdb_126498                CCC1CC2=NC=NN12       3.42436    1.335710    1.021510   3.8198   77.52 -0.2520  0.0216  0.2737  1171.6390  0.149939 -398.124944 -398.117005 -398.116061 -398.158149  29.166 -1750.920792 -1761.936713 -1772.012625 -1628.519514
126498  gdb_126499                CCC1CN2N=CC=C12       3.53512    1.232410    0.972320   3.1358   82.47 -0.2334  0.0322  0.2656  1237.2117  0.161599 -382.062438 -382.054337 -382.053393 -382.095683  30.204 -1860.301886 -1872.105331 -1882.774239 -1731.548335
126499  gdb_126500                CCC1CN2N=CN=C12       3.52228    1.278430    0.999000   3.6869   77.63 -0.2528  0.0200  0.2728  1195.7008  0.150104 -398.121371 -398.113392 -398.112448 -398.154652  29.079 -1748.678703 -1759.669523 -1769.745435 -1626.325115
126500  gdb_126501                CCC1CN2N=NC=C12       3.57269    1.231650    0.974030   5.4266   78.38 -0.2500  0.0096  0.2596  1216.0461  0.149493 -398.096865 -398.088924 -398.087980 -398.129876  29.329 -1733.300967 -1744.315633 -1754.391545 -1610.777952
126501  gdb_126502               CCCc1c(cn[nH]1)C       2.92370    1.003810    0.798450   2.7019   85.73 -0.2210  0.0293  0.2503  1499.1214  0.183331 -383.310293 -383.300455 -383.299511 -383.346453  35.028 -2015.490510 -2027.981076 -2039.835976 -1875.195185
126502  gdb_126503                  CCCc1c(cno1)C       2.93895    1.010970    0.797760   3.2917   82.65 -0.2400 -0.0018  0.2382  1487.6039  0.170358 -403.164390 -403.154849 -403.153905 -403.199940  33.923 -1936.206002 -1947.994386 -1959.256290 -1802.265461
126503  gdb_126504               CCCc1c(nn[nH]1)C       3.03503    0.990760    0.796530   4.7342   81.96 -0.2365  0.0069  0.2434  1484.4626  0.171122 -399.349776 -399.340062 -399.339118 -399.386250  34.052 -1891.662276 -1903.341474 -1914.603378 -1757.941363
126504  gdb_126505                  CCCc1c(nno1)C       3.08192    0.995610    0.796460   4.2126   79.19 -0.2539 -0.0286  0.2253  1471.0137  0.157764 -419.209235 -419.199694 -419.198750 -419.244974  33.451 -1815.742472 -1826.641676 -1837.310584 -1688.297904
126505  gdb_126506                 CCCc1cn[nH]c1C       3.00094    0.980580    0.789190   2.6088   85.60 -0.2219  0.0285  0.2504  1510.6603  0.183345 -383.310345 -383.300557 -383.299613 -383.346195  35.020 -2015.523140 -2028.045082 -2039.899982 -1875.033288
126506  gdb_126507               CCCc1c([nH]nn1)C       3.01544    0.994460    0.794850   4.4437   82.24 -0.2377  0.0056  0.2433  1489.1933  0.171264 -399.349994 -399.340390 -399.339446 -399.385869  34.020 -1891.799073 -1903.547296 -1914.809201 -1757.702282
126507  gdb_126508                    CCCc1cnoc1C       3.05676    0.965520    0.779460   3.4057   82.13 -0.2406 -0.0029  0.2377  1509.6024  0.170214 -403.164263 -403.154705 -403.153761 -403.199980  33.958 -1936.126309 -1947.904025 -1959.165929 -1802.290562
126508  gdb_126509                  CCCc1c(onn1)C       3.08552    0.983320    0.790130   4.0696   78.93 -0.2543 -0.0296  0.2247  1479.9354  0.157789 -419.209271 -419.199805 -419.198861 -419.244674  33.440 -1815.765062 -1826.711329 -1837.380237 -1688.109652
126509  gdb_126510               CCCc1c(cn[nH]1)N       3.02682    0.998980    0.797920   2.4262   82.45 -0.1960  0.0293  0.2253  1476.0473  0.172403 -399.353109 -399.343364 -399.342420 -399.388921  34.872 -1893.753764 -1905.413508 -1916.675412 -1759.617440
126510  gdb_126511                  CCCc1c(cno1)N       3.04368    1.003540    0.794860   3.8628   79.62 -0.2082 -0.0004  0.2078  1465.5415  0.159297 -419.206484 -419.197004 -419.196060 -419.242170  33.814 -1814.016195 -1824.953677 -1835.622585 -1686.538369
126511  gdb_126512               CCCc1c(nn[nH]1)N       3.15550    0.985570    0.796880   4.3280   78.89 -0.2081  0.0073  0.2154  1460.1213  0.160605 -415.396335 -415.386955 -415.386011 -415.431625  33.679 -1772.274296 -1783.273901 -1793.942809 -1644.187787
126512  gdb_126513                  CCCc1c(nno1)N       3.17551    0.994040    0.800800   4.0579   76.01 -0.2262 -0.0291  0.1970  1441.5965  0.146976 -435.253893 -435.244482 -435.243538 -435.289414  33.060 -1695.161598 -1705.253197 -1715.329109 -1573.957607
126513  gdb_126514                 CCCc1cn[nH]c1N       3.11290    0.977090    0.790610   3.1700   82.17 -0.2017  0.0378  0.2395  1485.1336  0.172438 -399.355504 -399.345891 -399.344947 -399.390737  34.884 -1895.256648 -1906.999223 -1918.261128 -1760.756996
126514  gdb_126515               CCCc1c([nH]nn1)N       3.14350    0.985380    0.787920   4.8309   78.89 -0.2169  0.0134  0.2303  1471.4829  0.160240 -415.393990 -415.384522 -415.383578 -415.429485  33.900 -1770.802788 -1781.747172 -1792.416080 -1642.844917
126515  gdb_126516                    CCCc1cnoc1N       3.18845    0.967870    0.788620   3.8872   78.78 -0.2095  0.0146  0.2241  1472.7042  0.159376 -419.213329 -419.203982 -419.203037 -419.248468  33.897 -1818.311494 -1829.332435 -1840.000715 -1690.490421
126516  gdb_126517                  CCCc1c(onn1)N       3.16853    0.988740    0.800380   4.8708   76.12 -0.2220 -0.0139  0.2081  1441.9579  0.146522 -435.259217 -435.249838 -435.248894 -435.294747  33.743 -1698.502456 -1708.614136 -1718.690048 -1577.304112
126517  gdb_126518               CCCc1c(cn[nH]1)O       3.05501    0.993460    0.795050   3.8773   78.68 -0.2056  0.0250  0.2306  1461.3656  0.159671 -419.229457 -419.219958 -419.219014 -419.264948  34.074 -1828.431959 -1839.357518 -1850.026426 -1700.831769
126518  gdb_126519               CCCc1c(nn[nH]1)O       3.20731    0.982410    0.795730   3.4278   75.20 -0.2204  0.0009  0.2213  1444.6781  0.148331 -435.276359 -435.267337 -435.266393 -435.311370  32.490 -1709.259215 -1719.594916 -1729.670828 -1587.735194
126519  gdb_126520                  CCCc1c(nno1)O       3.24618    0.990750    0.799760   2.9597   72.53 -0.2375 -0.0360  0.2014  1424.4436  0.134753 -455.131852 -455.122891 -455.121947 -455.166663  31.871 -1630.850710 -1640.336136 -1649.819052 -1515.938752
126520  gdb_126521                 CCCc1cn[nH]c1O       3.15667    0.973960    0.790830   2.7900   77.87 -0.2105  0.0406  0.2511  1467.6420  0.159810 -419.233650 -419.224240 -419.223296 -419.269055  33.924 -1831.063104 -1842.044512 -1852.713420 -1703.408949
126521  gdb_126522               CCCc1cc(n[nH]1)C       5.21139    0.738320    0.690360   2.4242   87.00 -0.2265  0.0318  0.2583  1727.7088  0.183199 -383.313965 -383.304155 -383.303211 -383.349823  35.183 -2017.794723 -2030.302859 -2042.157759 -1877.309890
126522  gdb_126523                  CCCc1cc(no1)C       5.65011    0.744900    0.698890   2.9267   83.60 -0.2457  0.0014  0.2472  1696.1323  0.170289 -403.168898 -403.159402 -403.158458 -403.204136  34.029 -1939.034813 -1950.851435 -1962.113339 -1804.898489
126523  gdb_126524               CCCc1cc(n[nH]1)N       5.28943    0.742880    0.693080   2.2600   83.37 -0.1957  0.0362  0.2319  1682.8805  0.172513 -399.362288 -399.352734 -399.351790 -399.397576  35.017 -1899.513669 -1911.293268 -1922.555172 -1765.048530
126524  gdb_126525                  CCCc1cc(no1)N       5.70870    0.751240    0.703150   3.0048   80.07 -0.2252  0.0093  0.2345  1649.0966  0.159716 -419.218119 -419.208926 -419.207982 -419.252854  33.700 -1821.317262 -1832.434839 -1843.103747 -1693.242675
126525  gdb_126526               CCCc1cc(n[nH]1)O       5.31833    0.743730    0.694140   2.5307   78.96 -0.2144  0.0298  0.2441  1652.7441  0.160214 -419.242704 -419.233479 -419.232534 -419.277787  33.728 -1836.744571 -1847.842068 -1858.510348 -1708.888357
126526  gdb_126527                  CCCc1cc(no1)O       5.79788    0.750150    0.702550   1.9336   75.77 -0.2454  0.0012  0.2466  1621.3120  0.147449 -439.096928 -439.088068 -439.087124 -439.131460  32.286 -1757.539757 -1767.977742 -1778.053654 -1636.075350
126527  gdb_126528                    CCCc1ccnn1C       3.22229    1.013990    0.826900   2.6459   85.97 -0.2267  0.0283  0.2550  1454.8643  0.183457 -383.304532 -383.294914 -383.293969 -383.340247  34.341 -2011.875430 -2024.504049 -2036.358321 -1871.300864
126528  gdb_126529                  CCCc1cnn(c1)C       5.16352    0.740780    0.689400   2.2111   87.25 -0.2252  0.0266  0.2518  1722.6782  0.183237 -383.303206 -383.293424 -383.292480 -383.339603  34.463 -2011.043353 -2023.569060 -2035.423960 -1870.896748
126529  gdb_126530                  CCCc1cn(nn1)C       5.60617    0.749820    0.704240   4.1044   83.47 -0.2428  0.0057  0.2486  1681.5044  0.171283 -399.343610 -399.334065 -399.333121 -399.379374  33.527 -1887.793056 -1899.578302 -1910.840206 -1753.626611
126530  gdb_126531                    CCCc1cncnn1       4.68556    0.889440    0.799870   2.7626   80.63 -0.2345 -0.0702  0.1643  1457.6272  0.148677 -398.148524 -398.140050 -398.139106 -398.183257  30.314 -1765.717455 -1776.397658 -1786.473570 -1644.275010
126531  gdb_126532                    CCCc1cnncn1       4.81271    0.877470    0.791280   3.4258   80.62 -0.2349 -0.0687  0.1662  1465.6760  0.148775 -398.149720 -398.141270 -398.140325 -398.184085  30.268 -1766.467955 -1777.163219 -1787.238503 -1644.794588
126532  gdb_126533                    CCCc1cnnn1C       3.26033    1.008970    0.825100   4.9766   81.82 -0.2435  0.0074  0.2509  1438.0793  0.171468 -399.342361 -399.332918 -399.331973 -399.377689  33.396 -1887.009297 -1898.858549 -1910.119826 -1752.569259
126533  gdb_126534                    CCCc1cnnnn1       4.82638    0.882980    0.799180   5.2330   76.95 -0.2531 -0.0874  0.1657  1439.4230  0.135040 -414.143480 -414.134874 -414.133930 -414.178483  30.229 -1613.948128 -1623.656320 -1633.139236 -1499.052485
126534  gdb_126535                 CCCc1c[nH]nc1C       3.05324    0.986840    0.796720   1.9298   85.33 -0.2266  0.0318  0.2583  1497.3856  0.183209 -383.310903 -383.301173 -383.300229 -383.346464  35.176 -2015.873290 -2028.431628 -2040.286528 -1875.202087
126535  gdb_126536                 CCCc1c[nH]nc1N       3.18538    0.985700    0.800210   1.7905   82.06 -0.1980  0.0368  0.2348  1469.5567  0.172578 -399.359327 -399.349854 -399.348910 -399.394037  34.973 -1897.655614 -1909.486042 -1920.747946 -1762.827776
126536  gdb_126537                 CCCc1c[nH]nc1O       3.27168    0.997810    0.810970   1.8538   78.11 -0.2142  0.0312  0.2454  1437.3548  0.160254 -419.240269 -419.231065 -419.230120 -419.274907  33.776 -1835.216586 -1846.327261 -1856.995541 -1707.081131
126537  gdb_126538                    CCCc1conc1C       3.06763    0.984560    0.795230   3.2714   81.21 -0.2484 -0.0005  0.2480  1481.6843  0.170265 -403.162842 -403.153363 -403.152419 -403.198089  34.008 -1935.234618 -1947.061908 -1958.323812 -1801.103942
126538  gdb_126539                    CCCc1conc1N       3.21995    0.994920    0.807680   3.3979   77.91 -0.2302  0.0080  0.2382  1440.3077  0.159830 -419.212546 -419.203423 -419.202479 -419.246941  33.602 -1817.820154 -1828.981657 -1839.650565 -1689.532214
126539  gdb_126540                    CCCc1conc1O       3.29039    0.995040    0.809580   2.0706   74.16 -0.2527  0.0006  0.2533  1422.0273  0.147551 -439.091680 -439.082830 -439.081886 -439.126101  32.246 -1754.246590 -1764.690850 -1774.766762 -1632.712530
126540  gdb_126541               CCCc1[nH]nc(n1)C       4.53915    0.803480    0.716280   2.5716   82.29 -0.2438  0.0217  0.2655  1644.5830  0.171831 -399.381172 -399.371595 -399.370651 -399.417054  33.892 -1911.363549 -1923.128715 -1934.390619 -1777.271150
126541  gdb_126542                  CCCc1nc(no1)C       5.41438    0.777740    0.725630   1.7197   78.78 -0.2733 -0.0122  0.2611  1630.7609  0.158794 -419.236906 -419.227541 -419.226596 -419.272522  32.888 -1833.106274 -1844.115919 -1854.784200 -1705.584522
126542  gdb_126543               CCCc1[nH]nc(n1)N       4.63453    0.809770    0.721290   2.0872   78.87 -0.2071  0.0262  0.2333  1599.8090  0.161318 -415.432340 -415.423100 -415.422156 -415.467366  33.656 -1794.867758 -1805.955214 -1816.624122 -1666.615586
126543  gdb_126544                  CCCc1nc(no1)N       5.49379    0.785350    0.730190   2.0322   75.28 -0.2344 -0.0039  0.2305  1584.0364  0.148303 -435.288794 -435.279745 -435.278801 -435.323941  32.591 -1717.062289 -1727.381047 -1737.456959 -1595.623610
126544  gdb_126545               CCCc1[nH]nc(n1)O       4.66942    0.809130    0.720960   3.5142   74.41 -0.2292  0.0168  0.2460  1573.3677  0.149095 -435.309928 -435.301023 -435.300079 -435.344735  32.201 -1730.324065 -1740.733184 -1750.809096 -1608.672032
126545  gdb_126546                  CCCc1nc(no1)O       5.44714    0.787020    0.731990   3.4878   71.01 -0.2597 -0.0155  0.2442  1555.1719  0.135968 -455.163933 -455.155178 -455.154233 -455.199040  31.141 -1650.981827 -1660.596519 -1670.078808 -1536.255611
126546  gdb_126547                    CCCc1nccnn1       4.69287    0.907820    0.812790   2.2304   81.02 -0.2330 -0.0696  0.1634  1442.1402  0.148623 -398.149956 -398.141514 -398.140569 -398.184269  30.337 -1766.616048 -1777.316331 -1787.391616 -1644.910049
126547  gdb_126548                    CCCc1ncnn1C       3.21923    1.036230    0.841050   3.3745   81.30 -0.2480  0.0148  0.2627  1421.4691  0.172213 -399.369739 -399.360282 -399.359338 -399.405440  33.108 -1904.189238 -1916.029706 -1927.291610 -1769.983261
126548  gdb_126549                    CCCc1ncnnn1       4.83357    0.905830    0.819200   3.2304   76.59 -0.2510 -0.0888  0.1622  1415.4765  0.136059 -414.175712 -414.167214 -414.166270 -414.210345  29.800 -1634.173998 -1643.949961 -1653.432877 -1519.046177
126549  gdb_126550                  CCCc1ccn(n1)C       4.72278    0.780210    0.713190   2.0134   87.40 -0.2288  0.0283  0.2570  1676.4866  0.183131 -383.306183 -383.296395 -383.295451 -383.342662  34.557 -2012.911448 -2025.433390 -2037.288290 -1872.816298
126550  gdb_126551                  CCCc1ncn(n1)C       5.30480    0.779770    0.720930   2.7209   82.86 -0.2475  0.0154  0.2630  1646.7268  0.172018 -399.371085 -399.361614 -399.360670 -399.406651  33.237 -1905.033865 -1916.865547 -1928.127452 -1770.743174
126551  gdb_126552                  CCCc1cnn(n1)C       4.72995    0.790960    0.721980   0.4088   83.26 -0.2448  0.0032  0.2479  1641.6010  0.171679 -399.350499 -399.340823 -399.339879 -399.388030  33.282 -1892.115965 -1903.819008 -1915.080912 -1759.058329
126552  gdb_126553                  CCCc1nnn(n1)C       5.35283    0.785180    0.731490   2.4053   79.23 -0.2729 -0.0169  0.2560  1615.1333  0.159816 -415.392856 -415.383492 -415.382548 -415.428616  32.334 -1770.091192 -1781.100838 -1791.769746 -1642.299612
126553  gdb_126554           CCCc1[nH]c(=O)[nH]n1       6.37470    0.757050    0.685240   3.4185   74.41 -0.2190  0.0244  0.2434  1621.8986  0.148617 -435.325054 -435.315945 -435.315001 -435.360287  32.564 -1739.815766 -1750.096873 -1760.172785 -1618.431052
126554  gdb_126555              CCCc1n[nH]c(=O)o1       4.58152    0.842910    0.745850   3.0705   71.32 -0.2429  0.0044  0.2473  1516.2280  0.136237 -455.199585 -455.190809 -455.189865 -455.234023  31.198 -1673.353777 -1682.955293 -1692.438209 -1558.207758
126555  gdb_126556               CCCc1cc([nH]n1)C       4.81415    0.756560    0.691980   2.4087   86.99 -0.2273  0.0297  0.2570  1717.4876  0.183103 -383.313924 -383.304036 -383.303092 -383.350232  35.192 -2017.768995 -2030.228186 -2042.083086 -1877.566541
126556  gdb_126557               CCCc1nc([nH]n1)C       4.48811    0.809210    0.721680   2.6897   82.35 -0.2441  0.0172  0.2613  1637.6934  0.171634 -399.381016 -399.371286 -399.370342 -399.418300  33.946 -1911.265657 -1922.934815 -1934.196719 -1778.053027
126557  gdb_126558               CCCc1cc([nH]n1)N       4.87367    0.762140    0.694110   3.1409   83.30 -0.2025  0.0418  0.2442  1673.7205  0.172244 -399.358992 -399.349340 -399.348395 -399.394310  35.130 -1897.445399 -1909.163502 -1920.424779 -1762.999086
126558  gdb_126559               CCCc1nc([nH]n1)N       4.55673    0.817190    0.726520   3.2702   78.78 -0.2198  0.0344  0.2543  1592.2455  0.161107 -415.430782 -415.421493 -415.420549 -415.465523  33.811 -1793.890099 -1804.946807 -1815.615715 -1665.459087
126559  gdb_126560               CCCc1cc([nH]n1)O       4.95386    0.760350    0.693660   2.6162   78.59 -0.2144  0.0436  0.2580  1645.5190  0.159825 -419.237240 -419.227905 -419.226961 -419.272199  34.035 -1833.315862 -1844.344332 -1855.013240 -1705.381837
126560  gdb_126561               CCCc1c(c[nH]n1)C       2.94268    1.018770    0.809720   1.9702   85.44 -0.2271  0.0312  0.2583  1482.5134  0.183200 -383.310741 -383.300965 -383.300020 -383.346522  35.188 -2015.771634 -2028.301106 -2040.155378 -1875.238483
126561  gdb_126562               CCCc1c(c[nH]n1)N       3.08508    1.026520    0.819820   2.4958   82.30 -0.1922  0.0340  0.2262  1443.2080  0.172378 -399.353847 -399.344284 -399.343340 -399.388678  35.121 -1894.216865 -1905.990817 -1917.252721 -1759.464955
126562  gdb_126563               CCCc1c(c[nH]n1)O       3.10977    1.020970    0.818250   0.4714   78.28 -0.2078  0.0278  0.2356  1428.8294  0.159658 -419.230989 -419.221544 -419.220599 -419.266165  34.170 -1829.393303 -1840.352748 -1851.021028 -1701.595448
126563  gdb_126564               CCCc1c(n[nH]n1)C       3.04214    1.009000    0.810560   0.6308   81.23 -0.2452  0.0060  0.2512  1464.5640  0.171808 -399.356185 -399.346625 -399.345681 -399.391745  33.920 -1895.683981 -1907.459815 -1918.721719 -1761.389525
126564  gdb_126565               CCCc1c(n[nH]n1)N       3.17528    1.009220    0.815070   1.4777   78.17 -0.2119  0.0107  0.2226  1434.1760  0.160995 -415.403722 -415.394380 -415.393435 -415.438627  33.820 -1776.909705 -1787.933156 -1798.601436 -1648.581605
126565  gdb_126566               CCCc1c(n[nH]n1)O       3.25596    1.019410    0.823590   0.8650   74.33 -0.2296  0.0040  0.2336  1404.6766  0.148659 -435.282728 -435.273685 -435.272741 -435.317434  32.604 -1713.255820 -1723.578343 -1733.654255 -1591.540409
126566  gdb_126567                CCCC1=NOC(=N)O1       6.37072    0.780000    0.703940   2.9899   72.43 -0.2508 -0.0046  0.2462  1585.1781  0.135116 -455.147094 -455.138383 -455.137439 -455.181604  31.092 -1640.415203 -1650.057506 -1659.540422 -1525.314364
126567  gdb_126568              CCCc1[nH]c(=O)on1       6.50823    0.760280    0.689420   5.7156   70.77 -0.2540  0.0021  0.2561  1599.4139  0.135793 -455.181507 -455.172727 -455.171783 -455.216223  31.272 -1662.009670 -1671.608675 -1681.091591 -1547.038098
126568  gdb_126569                 CCCc1noc(=O)o1       6.46979    0.777330    0.702960   4.6374   67.20 -0.2834 -0.0137  0.2697  1561.4950  0.123246 -475.054160 -475.045677 -475.044732 -475.088471  29.866 -1594.369220 -1603.266042 -1612.155335 -1485.881071
126569  gdb_126570                  CCCc1cc(on1)C       4.95118    0.759680    0.694420   2.9851   83.28 -0.2465  0.0003  0.2468  1693.6625  0.170167 -403.168524 -403.158963 -403.158019 -403.203977  34.068 -1938.800125 -1950.575958 -1961.837863 -1804.798715
126570  gdb_126571                  CCCc1nc(on1)C       4.65964    0.808170    0.724240   1.6698   78.58 -0.2741 -0.0135  0.2606  1616.6369  0.158678 -419.236949 -419.227528 -419.226583 -419.272439  32.934 -1833.133257 -1844.107761 -1854.776042 -1705.532439
126571  gdb_126572                  CCCc1cc(on1)N       5.06396    0.764680    0.697970   3.6038   79.97 -0.2132  0.0195  0.2327  1647.8718  0.159398 -419.218263 -419.208994 -419.208050 -419.253005  34.007 -1821.407623 -1832.477510 -1843.146418 -1693.337429
126572  gdb_126573                  CCCc1nc(on1)N       4.76703    0.815760    0.729990   2.6741   75.19 -0.2402  0.0107  0.2509  1569.9291  0.148202 -435.291551 -435.282538 -435.281593 -435.326002  32.764 -1718.792332 -1729.133680 -1739.208964 -1596.916906
126573  gdb_126574                  CCCc1c(con1)C       2.97099    1.017710    0.809910   3.1750   81.35 -0.2489 -0.0007  0.2482  1463.6857  0.170305 -403.162629 -403.153127 -403.152182 -403.197887  34.006 -1935.100959 -1946.913816 -1958.175092 -1800.977185
126574  gdb_126575                  CCCc1c(con1)N       3.08053    1.018270    0.814950   3.8233   78.33 -0.2142  0.0026  0.2168  1434.2619  0.159473 -419.205367 -419.196070 -419.195126 -419.240070  33.841 -1813.315267 -1824.367583 -1835.036491 -1685.220600
126575  gdb_126576                  CCCc1c(non1)C       3.05816    1.010700    0.811570   4.1560   77.49 -0.2871 -0.0323  0.2548  1444.8937  0.158223 -419.191220 -419.181863 -419.180918 -419.226461  33.124 -1804.437898 -1815.452563 -1826.120843 -1676.680830
126576  gdb_126577                  CCCc1c(non1)N       3.19340    1.011500    0.817130   4.7532   74.45 -0.2445 -0.0248  0.2198  1414.1499  0.147600 -435.239742 -435.230689 -435.229745 -435.274203  32.861 -1686.281718 -1696.597966 -1706.673878 -1564.412567
126577  gdb_126578                 CCCCc1ccn[nH]1       5.20608    0.655060    0.634120   2.8157   85.62 -0.2298  0.0272  0.2571  1840.1721  0.184192 -383.305763 -383.296353 -383.295409 -383.341814  33.868 -2012.647894 -2025.407034 -2037.261934 -1872.284171
126578  gdb_126579                    CCCCc1ccno1       5.31287    0.674370    0.641170   3.1055   82.53 -0.2501 -0.0058  0.2443  1796.7485  0.171151 -403.159239 -403.150097 -403.149153 -403.194549  32.792 -1932.973704 -1945.012464 -1956.274368 -1798.882560
126579  gdb_126580                 CCCCc1cnn[nH]1       5.41573    0.652890    0.629220   5.0546   81.71 -0.2483  0.0037  0.2520  1821.2036  0.172201 -399.341984 -399.332772 -399.331828 -399.377621  32.805 -1886.772726 -1898.766933 -1910.028837 -1752.526588
126580  gdb_126581                    CCCCc1cnno1       5.53571    0.667940    0.636660   4.2616   78.99 -0.2672 -0.0334  0.2337  1780.6171  0.158650 -419.201152 -419.192040 -419.191096 -419.236410  32.330 -1810.670317 -1821.838722 -1832.507630 -1682.923917
126581  gdb_126582                 CCCCc1c[nH]nc1       5.24766    0.640920    0.619410   2.2310   85.18 -0.2312  0.0271  0.2583  1868.6439  0.184234 -383.302976 -383.293603 -383.292659 -383.338763  33.884 -2010.899026 -2023.681384 -2035.536285 -1870.369641
126582  gdb_126583                 CCCCc1c[nH]nn1       5.36875    0.659940    0.634030   3.9746   81.77 -0.2481  0.0028  0.2509  1813.3554  0.172058 -399.342364 -399.333154 -399.332210 -399.377990  32.912 -1887.011179 -1899.006641 -1910.268545 -1752.758139
126583  gdb_126584                    CCCCc1cnoc1       5.31726    0.639240    0.614480   3.3964   81.27 -0.2527 -0.0077  0.2451  1854.6119  0.171115 -403.153513 -403.144337 -403.143392 -403.189040  32.795 -1929.380587 -1941.398012 -1952.659288 -1795.425613
126584  gdb_126585                    CCCCc1conn1       5.40704    0.656520    0.628500   3.7070   78.17 -0.2664 -0.0360  0.2304  1802.6472  0.158562 -419.198094 -419.188980 -419.188036 -419.233445  32.332 -1808.751394 -1819.918545 -1830.587453 -1681.063353
126585  gdb_126586                 CCCCc1[nH]ncn1       5.53868    0.667320    0.636290   3.0984   81.20 -0.2537  0.0158  0.2695  1802.4753  0.173044 -399.370429 -399.361297 -399.360353 -399.406102  32.487 -1904.622219 -1916.666627 -1927.928531 -1770.398672
126586  gdb_126587                    CCCCc1ncno1       5.43932    0.682050    0.654760   2.1808   77.87 -0.2829 -0.0210  0.2619  1753.6993  0.159713 -419.224664 -419.215636 -419.214692 -419.260410  31.620 -1825.424309 -1836.645424 -1847.314332 -1697.984133
126587  gdb_126588                 CCCCc1cc[nH]n1       5.24243    0.656470    0.632830   1.8947   85.53 -0.2381  0.0284  0.2665  1841.6536  0.184138 -383.305943 -383.296592 -383.295648 -383.341569  33.971 -2012.760845 -2025.557009 -2037.411909 -1872.130431
126588  gdb_126589                 CCCCc1nc[nH]n1       5.43580    0.674350    0.643390   2.2786   81.28 -0.2547  0.0132  0.2679  1790.6005  0.172852 -399.369952 -399.360841 -399.359897 -399.405240  32.624 -1904.322898 -1916.380483 -1927.642387 -1769.857759
126589  gdb_126590                 CCCCc1cn[nH]n1       5.36629    0.652420    0.636350   0.6054   81.24 -0.2564  0.0003  0.2567  1817.2634  0.172838 -399.347984 -399.338823 -399.337879 -399.383628  32.608 -1890.537780 -1902.563990 -1913.825894 -1756.296035
126590  gdb_126591                 CCCCc1n[nH]nn1       5.50293    0.669500    0.648090   1.9908   77.56 -0.2834 -0.0233  0.2601  1767.8407  0.160607 -415.388905 -415.379876 -415.378932 -415.424614  31.642 -1767.611904 -1778.831765 -1789.500673 -1639.788321
126591  gdb_126592                    CCCCc1ccon1       5.36910    0.654940    0.627590   2.8747   81.61 -0.2602 -0.0051  0.2551  1826.1366  0.171056 -403.157207 -403.148059 -403.147115 -403.192609  32.874 -1931.698605 -1943.733600 -1954.995504 -1797.665193
126592  gdb_126593                    CCCCc1ncon1       5.51646    0.672310    0.641190   1.2395   77.39 -0.2879 -0.0218  0.2661  1773.1009  0.159754 -419.222902 -419.213966 -419.213022 -419.257954  31.636 -1824.318638 -1835.597484 -1846.266392 -1696.442971
126593  gdb_126594                    CCCCc1cnon1       5.42639    0.652750    0.627620   3.9548   77.75 -0.2961 -0.0403  0.2557  1806.2445  0.158985 -419.181611 -419.172558 -419.171614 -419.217148  31.944 -1798.408164 -1809.613592 -1820.282500 -1670.836839
126594  gdb_126595                    CCCCc1nnon1       5.52744    0.669590    0.641350   3.0777   74.33 -0.3118 -0.0674  0.2444  1755.9863  0.146704 -435.226714 -435.217789 -435.216845 -435.261882  31.278 -1678.106531 -1688.503100 -1698.579012 -1556.681029
126595  gdb_126596                    CCCCn1cccn1       5.19998    0.693740    0.667700   2.2428   85.80 -0.2355  0.0267  0.2622  1768.6450  0.184217 -383.301761 -383.292556 -383.291612 -383.337185  33.297 -2010.136603 -2023.024383 -2034.879283 -1869.379431
126596  gdb_126597                    CCCCn1ccnn1       5.35445    0.685050    0.668120   4.6551   81.60 -0.2539  0.0042  0.2581  1751.1743  0.172152 -399.338438 -399.329348 -399.328404 -399.373875  32.362 -1884.547579 -1896.618342 -1907.880246 -1750.175939
126597  gdb_126598                    CCCCn1cncn1       5.46580    0.690800    0.662700   3.4062   81.05 -0.2591  0.0120  0.2710  1748.5902  0.172960 -399.364138 -399.355099 -399.354155 -399.399438  32.001 -1900.674560 -1912.777326 -1924.039230 -1766.216952
126598  gdb_126599                    CCCCn1cnnc1       5.36790    0.670340    0.654590   6.3538   80.39 -0.2462  0.0201  0.2664  1772.8949  0.172089 -399.351701 -399.342475 -399.341531 -399.388045  32.429 -1892.870231 -1904.855653 -1916.117557 -1759.067742
126599  gdb_126600                    CCCCn1cnnn1       5.49838    0.685650    0.666110   6.0552   77.22 -0.2791 -0.0117  0.2674  1728.7239  0.160148 -415.379977 -415.370992 -415.370048 -415.415430  31.396 -1762.009504 -1773.256975 -1783.925883 -1634.025278
126600  gdb_126601                    CCCCn1nccn1       5.27816    0.700560    0.682490   0.8294   82.11 -0.2547  0.0017  0.2564  1728.6187  0.172571 -399.346046 -399.336896 -399.335952 -399.383116  32.093 -1889.321667 -1901.354780 -1912.616684 -1755.974750
126601  gdb_126602                    CCCCn1ncnn1       5.57226    0.697760    0.673840   3.2312   77.91 -0.2870 -0.0206  0.2664  1713.3927  0.160691 -415.385566 -415.376643 -415.375699 -415.420966  31.110 -1765.516652 -1776.803029 -1787.471937 -1637.499168
126602  gdb_126603                    CCCCn1nnnn1       5.61708    0.692720    0.678580   5.3159   74.08 -0.3152 -0.0420  0.2732  1692.2204  0.147750 -431.407065 -431.398133 -431.397189 -431.443252  30.522 -1630.403296 -1640.794845 -1650.870757 -1509.257036
126603  gdb_126604                  CCCn1cc(cn1)C       5.05133    0.775780    0.720660   2.1603   87.14 -0.2235  0.0296  0.2531  1671.5698  0.183159 -383.306851 -383.297098 -383.296154 -383.342957  34.558 -2013.330624 -2025.874528 -2037.729428 -1873.001413
126604  gdb_126605                  CCCn1cc(nn1)C       5.09962    0.785470    0.727490   4.3507   82.99 -0.2411  0.0080  0.2491  1638.7972  0.170975 -399.346816 -399.337159 -399.336215 -399.383204  33.674 -1889.804849 -1901.519815 -1912.781719 -1756.029971
126605  gdb_126606                  CCCn1cc(cn1)N       5.07179    0.781210    0.724630   2.5981   83.74 -0.1895  0.0309  0.2205  1626.3646  0.172305 -399.349434 -399.339905 -399.338960 -399.384796  34.459 -1891.447668 -1903.242955 -1914.504231 -1757.028965
126606  gdb_126607                  CCCn1cc(nn1)N       5.19656    0.791060    0.729530   4.0654   79.82 -0.2061  0.0094  0.2155  1595.9461  0.160470 -415.393598 -415.384350 -415.383406 -415.428627  33.362 -1770.556804 -1781.639241 -1792.308149 -1642.306515
126607  gdb_126608                  CCCn1cc(cn1)O       5.10024    0.781300    0.724500   0.8790   79.31 -0.2057  0.0256  0.2314  1598.1923  0.159824 -419.226535 -419.217288 -419.216344 -419.261543  33.420 -1826.598378 -1837.682069 -1848.350977 -1698.695101
126608  gdb_126609                  CCCn1cc(nn1)O       5.27195    0.790590    0.730050   3.2837   75.38 -0.2243  0.0020  0.2263  1567.2330  0.148208 -435.273273 -435.264387 -435.263443 -435.308018  32.051 -1707.322722 -1717.743764 -1727.819676 -1585.631784
126609  gdb_126610                  CCCn1ccc(n1)C       4.17868    0.839000    0.742660   1.8771   87.19 -0.2270  0.0313  0.2583  1619.1290  0.183102 -383.309942 -383.300293 -383.299349 -383.345567  34.620 -2015.270254 -2027.879420 -2039.734320 -1874.639212
126610  gdb_126611                  CCCn1ccc(n1)N       4.25290    0.845480    0.746280   1.5398   83.91 -0.1940  0.0361  0.2301  1576.7540  0.172529 -399.358185 -399.348859 -399.347914 -399.393090  34.320 -1896.938999 -1908.861670 -1920.122947 -1762.233525
126611  gdb_126612                  CCCn1ccc(n1)O       4.31149    0.843400    0.745420   2.3500   79.30 -0.2116  0.0293  0.2409  1550.7677  0.160283 -419.238319 -419.229337 -419.228393 -419.272968  32.997 -1833.992944 -1845.242925 -1855.911833 -1705.864391
126612  gdb_126613                  CCCn1cnc(n1)C       4.47783    0.834640    0.744550   2.8276   82.42 -0.2463  0.0180  0.2643  1595.5447  0.171830 -399.374738 -399.365277 -399.364333 -399.410208  33.344 -1907.326156 -1919.164113 -1930.426017 -1772.975224
126613  gdb_126614                  CCCn1cnc(n1)N       4.61026    0.839400    0.748380   2.2243   79.15 -0.2075  0.0231  0.2305  1553.3166  0.161393 -415.425898 -415.416824 -415.415880 -415.460496  33.012 -1790.825345 -1802.016968 -1812.685876 -1662.304599
126614  gdb_126615                  CCCn1cnc(n1)O       4.71270    0.836740    0.747940   3.0397   74.65 -0.2301  0.0139  0.2440  1529.0763  0.149157 -435.303616 -435.294878 -435.293934 -435.337947  31.585 -1726.363228 -1736.877141 -1746.953053 -1604.412501
126615  gdb_126616                CCCn1cn[nH]c1=O       3.40223    1.044350    0.854570   2.7473   73.31 -0.2203  0.0180  0.2383  1364.0287  0.149045 -435.316406 -435.307482 -435.306538 -435.351434  31.749 -1734.389068 -1744.786264 -1754.862176 -1612.875715
126616  gdb_126617                  CCCN1C=NOC1=N       3.45068    1.040700    0.853830   3.6192   74.81 -0.2221  0.0030  0.2251  1364.0701  0.148036 -435.265130 -435.256312 -435.255368 -435.299728  31.747 -1702.212916 -1712.676629 -1722.752541 -1580.429735
126617  gdb_126618                   CCCn1cnoc1=O       3.45205    1.037420    0.853180   5.4303   69.76 -0.2525 -0.0066  0.2459  1351.4640  0.136128 -455.171661 -455.163012 -455.162068 -455.206506  30.483 -1655.831216 -1665.512425 -1674.995341 -1540.940593
126618  gdb_126619                  CCCn1ncc(n1)C       4.57760    0.828480    0.752190   0.5459   83.31 -0.2424  0.0068  0.2492  1596.6550  0.171624 -399.354282 -399.344700 -399.343756 -399.390569  33.374 -1894.489832 -1906.251860 -1917.513764 -1760.651575
126619  gdb_126620                  CCCn1ncc(n1)N       4.54519    0.842560    0.757000   1.1066   80.21 -0.2088  0.0109  0.2197  1549.6283  0.161089 -415.401439 -415.392274 -415.391330 -415.436429  33.097 -1775.477102 -1786.611622 -1797.280530 -1647.202340
126620  gdb_126621                  CCCn1ncc(n1)O       4.61292    0.840030    0.755720   1.7931   75.70 -0.2278  0.0031  0.2309  1524.1569  0.148758 -435.279916 -435.271081 -435.270137 -435.314674  31.802 -1711.491264 -1721.944309 -1732.020221 -1589.808484
126621  gdb_126622                  CCCn1c(ccn1)C       2.98472    1.076820    0.850390   2.5733   85.89 -0.2266  0.0279  0.2545  1428.6714  0.183376 -383.308484 -383.298937 -383.297993 -383.343856  34.435 -2014.355346 -2027.028518 -2038.883418 -1873.565544
126622  gdb_126623                  CCCn1c(ccn1)N       3.10928    1.087030    0.867670   3.2031   82.24 -0.2009  0.0426  0.2436  1386.1403  0.172468 -399.353948 -399.344547 -399.343602 -399.389019  34.266 -1894.280244 -1906.155851 -1917.417128 -1759.678936
126623  gdb_126624                  CCCn1c(ccn1)O       3.15414    1.076200    0.857850   2.6524   78.35 -0.2133  0.0411  0.2545  1381.1794  0.159947 -419.232911 -419.223682 -419.222737 -419.268361  33.299 -1830.599375 -1841.694362 -1852.362642 -1702.973457
126624  gdb_126625                  CCCn1c(ncn1)C       3.10508    1.062500    0.846170   3.4315   81.12 -0.2475  0.0149  0.2625  1414.5870  0.172104 -399.373863 -399.364494 -399.363550 -399.409161  33.189 -1906.777085 -1918.672773 -1929.934677 -1772.318222
126625  gdb_126626                  CCCn1c(ncn1)N       3.24712    1.059740    0.851270   3.7383   77.57 -0.2220  0.0277  0.2497  1385.2996  0.161442 -415.424032 -415.414921 -415.413977 -415.458822  32.870 -1789.654413 -1800.822818 -1811.491726 -1661.254149
126626  gdb_126627                  CCCn1c(ncn1)O       3.29591    1.058770    0.851510   2.3548   73.68 -0.2365  0.0285  0.2650  1369.0623  0.149227 -435.304508 -435.295715 -435.294771 -435.339131  31.575 -1726.922966 -1737.402366 -1747.478278 -1605.155472
126627  gdb_126628              CCCn1c(=O)[nH]cn1       3.34018    1.048850    0.846380   2.4507   74.26 -0.2175  0.0164  0.2340  1375.2393  0.149023 -435.317769 -435.308949 -435.308005 -435.352363  31.688 -1735.244363 -1745.706820 -1755.782732 -1613.458671
126628  gdb_126629                  CCCN1N=COC1=N       3.36093    1.054660    0.860250   1.3960   75.24 -0.2108  0.0045  0.2153  1362.5450  0.148017 -435.280522 -435.271612 -435.270667 -435.315841  31.785 -1711.871535 -1722.277517 -1732.352801 -1590.540787
126629  gdb_126630                 CCCn1c(=O)ocn1       3.43308    1.040950    0.846970   2.7368   70.30 -0.2413 -0.0030  0.2383  1359.1887  0.136469 -455.189619 -455.181044 -455.180100 -455.224118  30.345 -1667.100023 -1676.827667 -1686.310583 -1551.992282
126630  gdb_126631                  CCCn1nc(nn1)C       4.76234    0.834230    0.753840   2.7998   79.02 -0.2719 -0.0142  0.2577  1570.2520  0.159556 -415.396648 -415.387206 -415.386262 -415.432813  32.444 -1772.470707 -1783.431406 -1794.100314 -1644.933267
126631  gdb_126632                  CCCn1nc(nn1)N       4.88229    0.840980    0.758180   2.6258   75.91 -0.2287 -0.0101  0.2186  1526.5626  0.149183 -431.446849 -431.437898 -431.436953 -431.481437  32.131 -1655.368114 -1665.747741 -1675.823025 -1533.218468
126632  gdb_126633                  CCCn1nc(nn1)O       4.98190    0.838900    0.757760   1.8575   71.53 -0.2554 -0.0204  0.2351  1501.9647  0.136962 -451.323058 -451.314458 -451.313514 -451.357387  30.635 -1589.959086 -1599.670416 -1609.153332 -1474.384479
126633  gdb_126634                  CCCn1c(cnn1)C       3.02871    1.075170    0.853050   4.9378   81.63 -0.2431  0.0072  0.2503  1406.2848  0.171359 -399.345993 -399.336568 -399.335624 -399.381148  33.498 -1889.288409 -1901.148957 -1912.410861 -1754.739812
126634  gdb_126635                  CCCn1c(cnn1)N       3.16507    1.070990    0.854580   5.3726   78.34 -0.2195  0.0156  0.2352  1380.9520  0.160421 -415.391047 -415.381763 -415.380819 -415.426012  33.318 -1768.956029 -1780.015875 -1790.684783 -1640.665579
126635  gdb_126636                  CCCn1c(cnn1)O       3.23450    1.077930    0.865230   4.6125   74.37 -0.2314  0.0159  0.2473  1352.8790  0.147941 -435.268010 -435.258966 -435.258021 -435.302964  32.299 -1704.020142 -1714.342038 -1724.417322 -1582.460354
126636  gdb_126637                  CCCN1N=NNC1=N       3.36785    1.065220    0.865050   1.1343   75.55 -0.2144 -0.0132  0.2012  1352.2937  0.148213 -431.426011 -431.416900 -431.415956 -431.461025  32.441 -1642.292082 -1652.571307 -1662.647219 -1520.409754
126637  gdb_126638              CCCn1c(=O)[nH]nn1       3.36545    1.051750    0.852550   0.8262   70.66 -0.2473 -0.0221  0.2253  1351.9071  0.136667 -451.335696 -451.326943 -451.325999 -451.370557  30.818 -1597.889545 -1607.504866 -1616.987782 -1482.648772
126638  gdb_126639                  CCCN1N=NOC1=N       3.40105    1.058130    0.863710   2.3598   72.07 -0.2435 -0.0391  0.2043  1340.0736  0.135393 -451.288727 -451.279932 -451.278988 -451.323610  31.136 -1568.416075 -1578.005040 -1587.487956 -1453.189107
126639  gdb_126640                 CCCn1c(=O)onn1       3.43084    1.045250    0.852260   3.8706   67.14 -0.2788 -0.0500  0.2288  1337.8684  0.123545 -471.193724 -471.185164 -471.184220 -471.228465  29.813 -1521.071776 -1529.919653 -1538.809573 -1412.493266
126640  gdb_126641                CCCN=c1[nH]cno1       4.93758    0.801810    0.732730   3.2869   77.27 -0.2185  0.0011  0.2196  1567.4883  0.147453 -435.256818 -435.247693 -435.246749 -435.292919  32.223 -1696.997062 -1707.268129 -1717.344041 -1576.157026
126641  gdb_126642             CCCN=c1[nH]nn[nH]1       4.94352    0.794640    0.726620   1.3704   76.74 -0.2132 -0.0176  0.1957  1566.5352  0.147639 -431.415863 -431.406488 -431.405544 -431.451333  32.792 -1635.924121 -1646.037683 -1656.113595 -1514.327937
126642  gdb_126643                   CCCN=c1ocno1       6.15537    0.726460    0.669080   1.1803   73.53 -0.2472 -0.0161  0.2311  1664.3608  0.134943 -455.127176 -455.118363 -455.117419 -455.162902  30.719 -1627.916478 -1637.494776 -1646.977692 -1513.578691
126643  gdb_126644                   CCCN=c1onno1       5.95117    0.737890    0.685180   1.7063   70.26 -0.2723 -0.0679  0.2044  1616.7384  0.122050 -471.132045 -471.123290 -471.122346 -471.167372  30.227 -1482.367648 -1491.093161 -1499.983081 -1374.156859
126644  gdb_126645                 CCCNc1ccn[nH]1       6.31272    0.680620    0.622160   3.7943   82.85 -0.1964  0.0418  0.2382  1798.2533  0.172780 -399.347009 -399.337706 -399.336762 -399.381990  33.789 -1889.925959 -1901.863062 -1913.124966 -1755.268175
126645  gdb_126646                    CCCNc1ccno1       6.12966    0.710380    0.646700   4.1189   80.92 -0.2044  0.0190  0.2235  1734.3077  0.159588 -419.205417 -419.196241 -419.195297 -419.240756  32.837 -1813.346643 -1824.474887 -1835.143795 -1685.651071
126646  gdb_126647                 CCCNc1cnn[nH]1       6.41880    0.680670    0.623230   5.9521   79.21 -0.2123  0.0171  0.2294  1772.9501  0.160614 -415.382968 -415.373832 -415.372888 -415.417851  32.810 -1763.886383 -1775.039101 -1785.708009 -1635.544478
126647  gdb_126648                    CCCNc1cnno1       6.49020    0.694670    0.637590   5.6088   78.13 -0.2187 -0.0095  0.2092  1730.3562  0.146562 -435.249450 -435.240067 -435.239123 -435.285064  32.962 -1692.373575 -1702.482745 -1712.558657 -1571.227943
126648  gdb_126649                 CCCNc1c[nH]nc1       6.08904    0.678850    0.619690   2.6272   82.80 -0.1865  0.0308  0.2173  1802.9107  0.172766 -399.341399 -399.332103 -399.331159 -399.376535  33.774 -1886.405633 -1898.347129 -1909.609033 -1751.845113
126649  gdb_126650                 CCCNc1c[nH]nn1       6.41695    0.681670    0.626650   4.1333   79.22 -0.2007  0.0082  0.2088  1771.0412  0.160677 -415.385571 -415.376466 -415.375522 -415.420524  32.723 -1765.519789 -1776.691960 -1787.360868 -1637.221809
126650  gdb_126651                    CCCNc1cnoc1       6.24010    0.672270    0.614830   4.3322   78.74 -0.2088 -0.0010  0.2078  1793.7423  0.159727 -419.193236 -419.184218 -419.183273 -419.228020  32.561 -1805.702956 -1816.930347 -1827.598627 -1677.659117
126651  gdb_126652                    CCCNc1conn1       6.44926    0.678930    0.623300   4.6739   75.55 -0.2183 -0.0297  0.1886  1757.9347  0.147270 -435.239981 -435.230995 -435.230051 -435.274921  31.950 -1686.431693 -1696.789984 -1706.865896 -1564.863119
126652  gdb_126653                 CCCNc1[nH]ncn1       6.32741    0.703270    0.643400   4.4711   78.61 -0.2125  0.0381  0.2506  1736.4014  0.161460 -415.416820 -415.407672 -415.406728 -415.451838  32.557 -1785.128818 -1796.274005 -1806.942913 -1656.871626
126653  gdb_126654                    CCCNc1ncno1       6.34622    0.718320    0.656940   3.7392   75.95 -0.2306  0.0097  0.2402  1695.0674  0.148487 -435.276848 -435.267883 -435.266939 -435.312015  31.514 -1709.566067 -1719.937536 -1730.013448 -1588.139938
126654  gdb_126655                 CCCNc1cc[nH]n1       6.17791    0.685200    0.629180   1.3708   83.07 -0.1890  0.0355  0.2245  1789.8326  0.172712 -399.350093 -399.340777 -399.339833 -399.385253  33.821 -1891.861196 -1903.790142 -1915.052046 -1757.315737
126655  gdb_126656                 CCCNc1nc[nH]n1       6.38891    0.704400    0.644010   1.4297   78.83 -0.2018  0.0228  0.2245  1737.5984  0.161391 -415.417918 -415.408811 -415.407867 -415.452885  32.582 -1785.817823 -1796.988738 -1807.657646 -1657.528628
126656  gdb_126657                 CCCNc1cn[nH]n1       6.34709    0.685590    0.629550   1.7357   78.90 -0.2051  0.0081  0.2132  1764.5551  0.161334 -415.391643 -415.382526 -415.381582 -415.426638  32.535 -1769.330024 -1780.494664 -1791.163572 -1641.058399
126657  gdb_126658                 CCCNc1n[nH]nn1       6.50323    0.704560    0.646400   2.2012   75.42 -0.2211 -0.0153  0.2059  1711.6782  0.149301 -431.435465 -431.426511 -431.425566 -431.470610  31.506 -1648.224552 -1658.602296 -1668.677580 -1526.424428
126658  gdb_126659                    CCCNc1ccon1       6.31563    0.679380    0.625570   3.4221   79.24 -0.2170  0.0051  0.2220  1777.4506  0.159796 -419.202345 -419.193269 -419.192325 -419.237555  32.534 -1811.418935 -1822.609931 -1833.278839 -1683.642415
126659  gdb_126660                    CCCNc1ncon1       6.53605    0.698680    0.640150   1.9495   75.06 -0.2284 -0.0076  0.2207  1726.8189  0.148374 -435.272570 -435.263634 -435.262690 -435.307507  31.534 -1706.881583 -1717.271250 -1727.347162 -1585.311127
126660  gdb_126661                    CCCNc1cnon1       6.36721    0.679980    0.625450   5.0535   75.49 -0.2337 -0.0305  0.2032  1755.4057  0.147699 -435.226033 -435.217065 -435.216121 -435.261159  31.664 -1677.679197 -1688.048783 -1698.124695 -1556.227340
126661  gdb_126662                    CCCNc1nnon1       6.72544    0.691660    0.635810   4.3606   71.97 -0.2467 -0.0552  0.1915  1715.3992  0.135388 -451.274885 -451.265982 -451.265037 -451.309829  31.096 -1559.730095 -1569.251289 -1578.733578 -1444.541406
126662  gdb_126663                 CCCOc1ccn[nH]1       4.53858    0.838440    0.754450   3.3373   77.75 -0.2115  0.0415  0.2530  1535.5800  0.160614 -419.223480 -419.214566 -419.213622 -419.258113  32.421 -1824.681338 -1835.973990 -1846.642898 -1696.542745
126663  gdb_126664                    CCCOc1ccno1       6.27686    0.740980    0.671050   2.6986   76.20 -0.2266  0.0101  0.2367  1665.8180  0.147207 -439.080393 -439.071530 -439.070586 -439.115263  31.410 -1747.163896 -1757.599998 -1767.675910 -1625.911587
126664  gdb_126665                    CCCOc1cnno1       6.65451    0.724870    0.661740   4.3859   73.34 -0.2420 -0.0220  0.2200  1660.9713  0.134122 -455.122157 -455.113084 -455.112140 -455.157207  31.516 -1624.767011 -1634.182156 -1643.665072 -1510.005027
126665  gdb_126666                 CCCOc1c[nH]nc1       6.27779    0.704770    0.641220   1.3588   78.66 -0.2071  0.0254  0.2325  1737.5298  0.160381 -419.218289 -419.209281 -419.208337 -419.253083  32.474 -1821.423939 -1832.657605 -1843.326513 -1693.386375
126666  gdb_126667                 CCCOc1c[nH]nn1       6.44772    0.725480    0.660110   2.7675   75.45 -0.2224  0.0005  0.2229  1682.8289  0.148301 -435.262051 -435.253214 -435.252270 -435.296794  31.418 -1700.280816 -1710.732606 -1720.808518 -1578.588623
126667  gdb_126668                    CCCOc1cnoc1       6.39273    0.698960    0.637590   4.0286   74.67 -0.2319 -0.0072  0.2247  1726.1815  0.147240 -439.068633 -439.059859 -439.058914 -439.103198  31.327 -1739.784390 -1750.276341 -1760.351625 -1618.340691
126668  gdb_126669                    CCCOc1conn1       6.48603    0.719970    0.655960   3.1982   71.97 -0.2404 -0.0388  0.2016  1671.7518  0.134744 -455.114446 -455.105670 -455.104726 -455.149373  30.728 -1619.928289 -1629.529804 -1639.012720 -1505.089122
126669  gdb_126670                    CCCOc1ncno1       6.51532    0.752100    0.682870   2.8075   71.26 -0.2611 -0.0037  0.2574  1623.9281  0.136016 -455.147194 -455.138564 -455.137619 -455.181815  30.060 -1640.477953 -1650.171085 -1659.653373 -1525.446769
126670  gdb_126671                 CCCOc1cc[nH]n1       6.27536    0.727690    0.660080   1.5438   78.86 -0.2136  0.0317  0.2453  1705.1422  0.160237 -419.228985 -419.219935 -419.218990 -419.263708  32.661 -1828.135775 -1839.343086 -1850.011366 -1700.053658
126671  gdb_126672                 CCCOc1nc[nH]n1       6.49888    0.739360    0.672140   2.7456   74.44 -0.2323  0.0146  0.2469  1661.4502  0.149072 -435.292861 -435.284097 -435.283153 -435.327366  31.135 -1719.614368 -1730.111966 -1740.187879 -1597.772828
126672  gdb_126673                 CCCOc1cn[nH]n1       6.56223    0.721410    0.657930   1.4998   74.72 -0.2307  0.0030  0.2337  1686.4187  0.148852 -435.268978 -435.260119 -435.259175 -435.303650  31.330 -1704.627571 -1715.065556 -1725.141468 -1582.890825
126673  gdb_126674                 CCCOc1n[nH]nn1       6.66479    0.737740    0.672540   0.6111   71.04 -0.2545 -0.0248  0.2297  1639.4312  0.136952 -451.309454 -451.300834 -451.299890 -451.344034  30.057 -1581.422454 -1591.121233 -1600.604149 -1466.005351
126674  gdb_126675                    CCCOc1ccon1       6.37120    0.724310    0.658340   1.7840   75.14 -0.2487  0.0006  0.2493  1689.9460  0.147411 -439.080239 -439.071491 -439.070547 -439.114761  31.293 -1747.067260 -1757.575525 -1767.651437 -1625.596577
126675  gdb_126676                    CCCOc1ncon1       6.61838    0.734310    0.669220   0.7075   70.75 -0.2645 -0.0179  0.2466  1648.9284  0.136107 -455.145567 -455.137015 -455.136071 -455.179972  29.980 -1639.456996 -1649.199074 -1658.681990 -1524.290270
126676  gdb_126677                    CCCOc1cnon1       6.60922    0.715890    0.653800   3.7315   71.40 -0.2667 -0.0365  0.2302  1677.7766  0.135266 -455.102700 -455.094060 -455.093116 -455.137208  30.408 -1612.557568 -1622.244424 -1631.727340 -1497.455475
126677  gdb_126678                    CCCOc1nnon1       6.78432    0.726690    0.664530   3.8175   67.74 -0.2844 -0.0659  0.2185  1638.2695  0.123019 -471.146514 -471.137979 -471.137035 -471.180967  29.618 -1491.447076 -1500.310641 -1509.200561 -1382.687844
126678  gdb_126679               CCN(C)c1ccn[nH]1       3.01305    1.227650    0.981270   3.7883   82.16 -0.1877  0.0448  0.2325  1261.7351  0.172221 -399.339483 -399.330168 -399.329224 -399.374147  34.084 -1885.203326 -1897.132899 -1908.394804 -1750.346622
126679  gdb_126680                  CCN(C)c1ccno1       3.06704    1.246780    0.975200   4.0185   80.03 -0.1993  0.0184  0.2176  1247.2900  0.159232 -419.199968 -419.190815 -419.189871 -419.234561  32.946 -1809.927346 -1821.070024 -1831.738932 -1681.763653
126680  gdb_126681               CCN(C)c1cnn[nH]1       3.15080    1.199060    0.954330   6.0866   78.75 -0.2007  0.0225  0.2232  1259.2399  0.159967 -415.376003 -415.366806 -415.365862 -415.410527  33.142 -1759.515783 -1770.630223 -1781.299131 -1630.948602
126681  gdb_126682                  CCN(C)c1cnno1       3.16587    1.214150    0.958940   5.4641   77.14 -0.2147 -0.0103  0.2044  1241.3277  0.146359 -435.243989 -435.234681 -435.233737 -435.278706  32.927 -1688.946749 -1699.102982 -1709.178894 -1567.238240
126682  gdb_126683               CCN(C)c1c[nH]nc1       3.05449    1.185180    0.959820   2.4865   81.89 -0.1802  0.0314  0.2116  1280.3644  0.172250 -399.335000 -399.325792 -399.324847 -399.369402  34.009 -1882.390203 -1894.386920 -1905.648197 -1747.369092
126683  gdb_126684               CCN(C)c1c[nH]nn1       3.14800    1.210850    0.960060   3.9735   78.82 -0.1895  0.0074  0.1969  1255.3866  0.160051 -415.378062 -415.368887 -415.367943 -415.412569  33.092 -1760.807824 -1771.936069 -1782.604977 -1632.229975
126684  gdb_126685                  CCN(C)c1cnoc1       3.10454    1.179500    0.936420   4.2073   78.10 -0.1973 -0.0029  0.1945  1276.7783  0.159120 -419.184975 -419.175920 -419.174976 -419.219355  32.875 -1800.519104 -1811.723277 -1822.392185 -1672.221751
126685  gdb_126686                  CCN(C)c1conn1       3.15956    1.207070    0.952420   4.4249   75.10 -0.2062 -0.0300  0.1762  1244.1381  0.146692 -435.232310 -435.223251 -435.222307 -435.266812  32.273 -1681.618071 -1691.930554 -1702.006466 -1559.774648
126686  gdb_126687               CCN(C)c1[nH]ncn1       3.09350    1.255830    0.977210   4.1536   78.07 -0.2033  0.0382  0.2415  1238.9855  0.160842 -415.410450 -415.401181 -415.400237 -415.445127  32.921 -1781.131586 -1792.200845 -1802.869753 -1652.660413
126687  gdb_126688                  CCN(C)c1ncno1       3.12572    1.274770    0.982910   3.5186   75.40 -0.2223  0.0109  0.2332  1219.2636  0.148009 -435.272126 -435.263033 -435.262089 -435.307064  31.684 -1706.602969 -1716.894117 -1726.970029 -1585.033141
126688  gdb_126689               CCN(C)c1cc[nH]n1       3.07995    1.214850    0.970040   1.3342   82.45 -0.1801  0.0365  0.2166  1270.1682  0.172114 -399.343368 -399.334046 -399.333102 -399.377882  34.199 -1887.641198 -1899.566379 -1910.828283 -1752.690368
126689  gdb_126690               CCN(C)c1nc[nH]n1       3.13606    1.258890    0.977710   1.4899   78.54 -0.1902  0.0218  0.2120  1238.4751  0.160871 -415.411420 -415.402235 -415.401291 -415.445914  32.842 -1781.740269 -1792.862239 -1803.531147 -1653.154263
126690  gdb_126691               CCN(C)c1cn[nH]n1       3.12757    1.214410    0.968500   1.5216   78.28 -0.1950  0.0092  0.2042  1250.6181  0.160759 -415.385128 -415.375982 -415.375037 -415.419581  32.872 -1765.241803 -1776.388245 -1787.056526 -1636.630068
126691  gdb_126692               CCN(C)c1n[nH]nn1       3.18459    1.247600    0.983670   2.1465   74.79 -0.2100 -0.0140  0.1960  1219.1108  0.148885 -431.429970 -431.420995 -431.420050 -431.464348  31.729 -1644.776390 -1655.140956 -1665.216241 -1522.494966
126692  gdb_126693                  CCN(C)c1ccon1       3.12583    1.195870    0.960110   3.2891   78.61 -0.2067  0.0073  0.2140  1263.0991  0.159318 -419.196245 -419.187196 -419.186252 -419.230637  32.847 -1807.591130 -1818.799068 -1829.467977 -1679.301308
126693  gdb_126694                  CCN(C)c1ncon1       3.16161    1.247950    0.967930   1.7800   74.75 -0.2154 -0.0081  0.2073  1229.9897  0.147962 -435.266090 -435.257095 -435.256151 -435.300559  31.679 -1702.815325 -1713.167968 -1723.243880 -1580.951195
126694  gdb_126695                  CCN(C)c1cnon1       3.14287    1.195210    0.958600   4.8766   74.80 -0.2224 -0.0281  0.1943  1246.0905  0.147280 -435.220296 -435.211360 -435.210415 -435.254674  31.908 -1674.079178 -1684.468844 -1694.544129 -1552.157944
126695  gdb_126696                  CCN(C)c1nnon1       3.19903    1.238910    0.966950   4.0924   71.51 -0.2331 -0.0549  0.1782  1214.5569  0.134977 -451.268442 -451.259461 -451.258517 -451.303053  31.215 -1555.687055 -1565.159303 -1574.642219 -1440.289405
126696  gdb_126697                CCN1C(=N)NN=C1O       2.08113    1.849630    1.058300   1.7686   71.26 -0.1916  0.0496  0.2413  1120.0322  0.137199 -451.345011 -451.336221 -451.335277 -451.378838  32.516 -1603.734791 -1613.326894 -1622.809810 -1487.845174
126697  gdb_126698                CCN1C(=N)ON=C1C       2.03139    1.844520    1.048140   3.9685   75.15 -0.2167  0.0123  0.2291  1154.8538  0.147393 -435.277463 -435.268451 -435.267507 -435.311540  32.805 -1709.951985 -1720.293961 -1730.369873 -1587.841871
126698  gdb_126699                CCN1C(=N)ON=C1N       2.03547    1.897400    1.070420   4.4339   71.51 -0.2101  0.0325  0.2426  1115.7167  0.136680 -451.326894 -451.318064 -451.317119 -451.361038  32.411 -1592.366211 -1601.933213 -1611.415502 -1476.675514
126699  gdb_126700                CCN1C(=N)ON=C1O       2.08172    1.870770    1.062930   3.2270   67.78 -0.2184  0.0321  0.2505  1101.8224  0.124442 -471.205824 -471.197304 -471.196360 -471.239577  31.127 -1528.664635 -1537.537612 -1546.427532 -1419.466146
126700  gdb_126701              CCn1c(n[nH]c1=O)C       2.00342    1.863170    1.048350   3.1810   73.66 -0.2143  0.0256  0.2399  1151.7384  0.148294 -435.327444 -435.318283 -435.317339 -435.362075  32.838 -1741.315512 -1751.563989 -1761.639901 -1619.553038
126701  gdb_126702              CCn1c(n[nH]c1=O)N       2.06546    1.862560    1.059340   3.7892   70.09 -0.2028  0.0450  0.2478  1118.0688  0.137513 -451.376592 -451.367595 -451.366651 -451.410543  32.593 -1623.552153 -1633.014361 -1642.497277 -1507.740347
126702  gdb_126703              CCn1c(=O)[nH]nc1O       2.08816    1.861150    1.058940   3.0079   66.17 -0.2119  0.0461  0.2580  1100.4323  0.125099 -471.256492 -471.247691 -471.246746 -471.290580  31.440 -1560.459261 -1569.155908 -1578.045200 -1451.470988
126703  gdb_126704                 CCn1c(noc1=O)C       2.00761    1.872700    1.052710   5.7788   69.86 -0.2460  0.0038  0.2498  1135.4609  0.135481 -455.184271 -455.175427 -455.174483 -455.218671  31.522 -1663.744105 -1673.302949 -1682.785865 -1548.574240
126704  gdb_126705                 CCn1c(noc1=O)N       2.08687    1.863180    1.066540   6.2360   66.42 -0.2343  0.0235  0.2578  1099.9940  0.124892 -471.234028 -471.225471 -471.224527 -471.267620  31.111 -1546.362899 -1555.212658 -1564.102578 -1437.063381
126705  gdb_126706                  CCn1c(nnc1C)C       1.89146    1.879590    1.029390   5.8915   81.28 -0.2343  0.0265  0.2608  1210.6376  0.170830 -399.371331 -399.361713 -399.360769 -399.405871  34.579 -1905.188233 -1916.927671 -1928.189575 -1770.253717
126706  gdb_126707                  CCn1c(nnc1N)N       1.94806    1.928780    1.068760   5.2039   74.01 -0.2003  0.0464  0.2466  1136.5284  0.149384 -431.468221 -431.458902 -431.457958 -431.503175  33.775 -1668.779237 -1678.927940 -1689.003852 -1546.859258
126707  gdb_126708                  CCn1c(nnc1O)O       2.00641    1.913070    1.057920   3.5645   65.89 -0.2149  0.0544  0.2693  1103.5492  0.124833 -471.230430 -471.221766 -471.220822 -471.264446  31.503 -1544.105121 -1552.887737 -1561.777657 -1435.071667
126708  gdb_126709                CCn1cc(c(n1)C)C       3.09119    1.094540    0.874680   1.8592   87.73 -0.2175  0.0340  0.2516  1422.0346  0.182228 -383.314796 -383.304762 -383.303818 -383.350475  35.756 -2018.316183 -2030.683757 -2042.538657 -1877.719026
126709  gdb_126710                CCn1cc(c(n1)N)C       3.17538    1.101790    0.880920   1.5792   84.68 -0.1908  0.0392  0.2300  1386.4974  0.171615 -399.363219 -399.353437 -399.352492 -399.398502  35.420 -1900.097880 -1911.734406 -1922.995683 -1765.629603
126710  gdb_126711                CCn1cc(c(n1)O)C       3.21002    1.102190    0.880960   2.0356   80.33 -0.2053  0.0333  0.2386  1365.1837  0.159336 -419.243564 -419.234060 -419.233116 -419.278755  34.185 -1837.284229 -1848.206650 -1858.875558 -1709.495786
126711  gdb_126712                 CCn1cc(cn1)C#C       5.29345    0.886640    0.809940   2.5076   86.53 -0.2207  0.0044  0.2251  1425.9750  0.136324 -380.869028 -380.860389 -380.859445 -380.902940  31.812 -1739.277990 -1748.966729 -1758.449645 -1624.313949
126712  gdb_126713                 CCn1cc(cn1)C#N       5.30648    0.887820    0.810540   5.4589   79.90 -0.2575 -0.0177  0.2398  1395.1201  0.126318 -396.975730 -396.967523 -396.966579 -397.009417  29.457 -1657.630284 -1666.700927 -1675.590847 -1548.902428
126713  gdb_126714                 CCn1cc(cn1)C=O       5.56717    0.854630    0.788910   5.1789   79.95 -0.2453 -0.0370  0.2083  1444.9292  0.136850 -418.048542 -418.040046 -418.039102 -418.082604  30.226 -1715.248788 -1725.026634 -1734.509550 -1600.122850
126714  gdb_126715                 CCn1cc(nn1)C=O       5.47751    0.872090    0.806170   7.2395   75.63 -0.2527 -0.0492  0.2035  1410.1762  0.124327 -434.079121 -434.070687 -434.069743 -434.113356  29.489 -1585.833215 -1594.760785 -1603.650705 -1477.193209
126715  gdb_126716                  CCc1cnn(c1)CC       4.80397    0.830880    0.778010   2.1600   87.14 -0.2245  0.0279  0.2524  1582.6743  0.183460 -383.306018 -383.296414 -383.295470 -383.342187  34.406 -2012.807909 -2025.445312 -2037.300212 -1872.518231
126716  gdb_126717                  CCc1cn(nn1)CC       4.91879    0.848810    0.793590   4.2150   83.02 -0.2418  0.0068  0.2486  1542.3823  0.171396 -399.346105 -399.336657 -399.335713 -399.382048  33.500 -1889.358690 -1901.204805 -1912.466709 -1755.304570
126717  gdb_126718                  CCn1cc(cn1)CO       4.21419    0.874660    0.781220   1.7993   79.56 -0.2318  0.0188  0.2506  1501.1433  0.160287 -419.226691 -419.217430 -419.216485 -419.262445  32.934 -1826.696269 -1837.771176 -1848.439456 -1699.261114
126718  gdb_126719                  CCn1cc(nn1)CO       4.04038    0.902760    0.800840   3.8521   75.28 -0.2470 -0.0003  0.2467  1460.0017  0.148167 -435.265625 -435.256496 -435.255551 -435.301370  32.052 -1702.523533 -1712.792091 -1722.867375 -1581.460104
126719  gdb_126720                CCn1cc(c(n1)C)N       3.13864    1.101030    0.883780   2.2664   84.62 -0.1861  0.0357  0.2218  1384.3560  0.171334 -399.357501 -399.347608 -399.346664 -399.392820  35.633 -1896.509783 -1908.076656 -1919.338560 -1762.064097
126720  gdb_126721                CCn1cc(c(n1)N)N       3.24825    1.103830    0.890250   1.8171   81.29 -0.1773  0.0412  0.2185  1349.0782  0.160824 -415.405835 -415.396184 -415.395240 -415.440975  35.080 -1778.235632 -1789.065182 -1799.734090 -1650.054996
126721  gdb_126722                CCn1cc(c(n1)O)N       3.25525    1.108200    0.891980   1.8897   76.82 -0.1844  0.0332  0.2176  1326.2423  0.148356 -435.284999 -435.275577 -435.274633 -435.319763  34.140 -1714.680893 -1724.765590 -1734.841502 -1593.001878
126722  gdb_126723                 CCn1cc(nn1)C#C       5.10968    0.914270    0.827660   4.7465   82.22 -0.2362 -0.0095  0.2268  1387.0516  0.124071 -396.903369 -396.894838 -396.893894 -396.937628  30.825 -1612.223106 -1621.090435 -1629.980355 -1503.854184
126723  gdb_126724                 CCn1cc(nn1)C#N       5.22554    0.909280    0.828500   7.1809   75.72 -0.2750 -0.0322  0.2429  1359.0695  0.113878 -413.007318 -412.999199 -412.998255 -413.041070  28.658 -1528.847867 -1537.084551 -1545.381475 -1426.538173
126724  gdb_126725                  CCn1cc(cn1)NC       4.95613    0.850780    0.791360   2.5060   84.51 -0.1830  0.0303  0.2132  1530.8212  0.172166 -399.341765 -399.332303 -399.331358 -399.377027  34.152 -1886.635301 -1898.472631 -1909.733908 -1752.153848
126725  gdb_126726                  CCn1cc(nn1)NC       3.84087    0.957320    0.819140   4.0399   80.38 -0.1969  0.0112  0.2081  1454.6075  0.160131 -415.386868 -415.377560 -415.376615 -415.421833  33.227 -1766.333669 -1777.378454 -1788.046735 -1638.043219
126726  gdb_126727                CCn1cc(c(n1)C)O       3.15204    1.102800    0.883820   0.5082   80.22 -0.2009  0.0299  0.2308  1361.7541  0.158756 -419.234640 -419.224933 -419.223988 -419.269829  34.674 -1831.684338 -1842.479376 -1853.147656 -1703.894640
126727  gdb_126728                  CCn1cc(cn1)OC       5.17354    0.864330    0.798780   1.0350   80.26 -0.2030  0.0252  0.2282  1492.9310  0.159777 -419.216251 -419.207074 -419.206130 -419.251221  32.840 -1820.145075 -1831.272692 -1841.941600 -1692.217953
126728  gdb_126729                  CCn1cc(nn1)OC       5.30562    0.887770    0.814280   3.0402   76.39 -0.2181  0.0038  0.2219  1452.1841  0.147790 -435.261336 -435.252274 -435.251329 -435.296197  31.894 -1699.832147 -1710.142748 -1720.218032 -1578.214000
126729  gdb_126730               CCN1C=CC(=N)N=N1       4.50245    1.061250    0.930570   5.6242   83.64 -0.2170 -0.0525  0.1645  1273.4054  0.136877 -414.166394 -414.158088 -414.157144 -414.200245  30.455 -1628.326869 -1638.223314 -1647.706230 -1512.708336
126730  gdb_126731                 CCn1ccc(n1)C#C       4.07100    0.995130    0.845610   2.8823   86.32 -0.2251 -0.0027  0.2224  1368.9575  0.136165 -380.867188 -380.858566 -380.857621 -380.901143  31.812 -1738.123374 -1747.822781 -1757.305069 -1623.186315
126731  gdb_126732                 CCn1ccc(n1)C#N       4.09875    0.994340    0.847040   6.7284   79.65 -0.2618 -0.0259  0.2359  1340.1013  0.126011 -396.972973 -396.964733 -396.963789 -397.006935  29.570 -1655.900242 -1664.950177 -1673.840097 -1547.344950
126732  gdb_126733                 CCn1ccc(=O)cn1       4.51141    1.034780    0.908120   5.8784   80.99 -0.2220 -0.0367  0.1853  1287.5236  0.137436 -418.038879 -418.030777 -418.029832 -418.072285  29.993 -1709.185169 -1719.210253 -1728.692541 -1593.647584
126733  gdb_126734                 CCn1ccc(=O)nn1       4.54419    1.056030    0.928800   7.4009   76.78 -0.2288 -0.0598  0.1690  1253.2368  0.124457 -434.062139 -434.053988 -434.053044 -434.095858  29.592 -1575.176857 -1584.282012 -1593.171932 -1466.213057
126734  gdb_126735                 CCn1ccc(n1)C=O       3.36358    1.062520    0.854640   5.4431   79.46 -0.2437 -0.0436  0.2001  1345.4701  0.136544 -418.044191 -418.035688 -418.034743 -418.078475  30.342 -1712.518497 -1722.291949 -1731.774238 -1597.531865
126735  gdb_126736                  CCc1ccn(n1)CC       3.90516    0.914000    0.815500   1.9152   87.13 -0.2283  0.0293  0.2576  1519.8680  0.183396 -383.309014 -383.299465 -383.298521 -383.344811  34.483 -2014.687926 -2027.359842 -2039.214742 -1874.164815
126736  gdb_126737                  CCn1ccc(n1)CO       4.49934    0.886110    0.787090   1.4672   79.94 -0.2294  0.0264  0.2558  1484.9824  0.159883 -419.226895 -419.217588 -419.216644 -419.262428  33.174 -1826.824281 -1837.870322 -1848.539230 -1699.250446
126737  gdb_126738                  CCn1ccc(n1)NC       4.50839    0.910830    0.801990   1.2663   85.00 -0.1852  0.0357  0.2208  1496.4188  0.172194 -399.350746 -399.341308 -399.340364 -399.385815  34.143 -1892.270960 -1904.123350 -1915.385254 -1757.668397
126738  gdb_126739                  CCn1ccc(n1)OC       3.12802    1.113300    0.873000   1.9682   79.80 -0.2077  0.0319  0.2396  1364.4040  0.159883 -419.227054 -419.217941 -419.216997 -419.261636  32.830 -1826.924055 -1838.091833 -1848.760741 -1698.753459
126739  gdb_126740               CCN1C=NC(=N)C=N1       4.59541    1.064370    0.928150   4.9229   82.64 -0.2223 -0.0434  0.1789  1270.7242  0.138025 -414.199626 -414.191459 -414.190514 -414.233204  29.884 -1649.180248 -1659.163916 -1668.646205 -1533.390405
126740  gdb_126741               CCN1C=NC(=N)N=N1       4.75433    1.095650    0.956990   5.8550   77.99 -0.2444 -0.0702  0.1742  1224.8260  0.124938 -430.219115 -430.210920 -430.209976 -430.253091  29.480 -1512.805600 -1521.882517 -1530.772437 -1403.642879
126741  gdb_126742                 CCn1cnc(n1)C#C       4.28683    1.000590    0.854740   3.5219   81.38 -0.2403 -0.0147  0.2256  1341.1122  0.124799 -396.926961 -396.918549 -396.917605 -396.960608  30.503 -1627.027298 -1635.969301 -1644.859221 -1518.274341
126742  gdb_126743                 CCn1cnc(n1)C#N       4.29548    1.001880    0.856260   7.3572   74.88 -0.2792 -0.0396  0.2396  1312.4282  0.114551 -413.030208 -413.022181 -413.021236 -413.063669  28.358 -1543.211548 -1551.505962 -1559.802259 -1440.719248
126743  gdb_126744                 CCn1cnc(=O)cn1       4.64596    1.059030    0.926340   6.3983   75.90 -0.2375 -0.0554  0.1821  1250.1158  0.125647 -434.095005 -434.086993 -434.086049 -434.128505  28.972 -1595.800568 -1604.992947 -1613.882867 -1486.699343
126744  gdb_126745                 CCn1cnc(=O)nn1       4.20480    1.103780    0.991940   7.2931   71.51 -0.2446 -0.0783  0.1663  1195.5075  0.112624 -450.116581 -450.108553 -450.107609 -450.150395  28.585 -1460.735530 -1469.028689 -1477.325613 -1358.208718
126745  gdb_126746                 CCn1cnc(n1)C=O       4.75933    0.937790    0.826960   6.3852   74.75 -0.2530 -0.0529  0.2001  1369.0201  0.125192 -434.105194 -434.096871 -434.095927 -434.139117  29.130 -1602.194257 -1611.191481 -1620.081401 -1493.358468
126746  gdb_126747                  CCc1ncn(n1)CC       4.35683    0.907660    0.816680   2.7642   82.47 -0.2470  0.0167  0.2637  1497.8197  0.172254 -399.373999 -399.364704 -399.363760 -399.409227  33.156 -1906.862427 -1918.804550 -1930.066454 -1772.359637
126747  gdb_126748                  CCn1cnc(n1)CO       4.88176    0.894280    0.798900   4.6942   74.66 -0.2523  0.0046  0.2569  1447.5674  0.148927 -435.293953 -435.284973 -435.284029 -435.328968  31.674 -1720.299608 -1730.661664 -1740.737576 -1598.778098
126748  gdb_126749                  CCn1cnc(n1)NC       4.85443    0.916940    0.814190   1.9274   80.40 -0.1966  0.0235  0.2201  1463.1173  0.161036 -415.418602 -415.409315 -415.408371 -415.453430  32.872 -1786.247039 -1797.305003 -1807.973911 -1657.870620
126749  gdb_126750                  CCn1cnc(n1)OC       4.87471    0.939960    0.835220   2.6184   75.74 -0.2234  0.0151  0.2385  1415.4554  0.148645 -435.291679 -435.282711 -435.281767 -435.326215  31.491 -1718.872653 -1729.242239 -1739.318151 -1597.050566
126750  gdb_126751                 CCn1cnn(c1=O)C       3.19287    1.297960    1.005220   2.4429   74.71 -0.2137  0.0184  0.2322  1211.7710  0.148523 -435.317461 -435.308351 -435.307407 -435.352138  32.042 -1735.051090 -1745.331570 -1755.407482 -1613.317481
126751  gdb_126752                   CCn1cnoc1=NC       2.11762    1.616040    0.986840   3.5546   76.60 -0.2132  0.0052  0.2183  1220.9589  0.147074 -435.257581 -435.248246 -435.247302 -435.292936  32.407 -1697.475851 -1707.615141 -1717.691053 -1576.167694
126752  gdb_126753                CCn1nc(c(n1)C)C       3.04690    1.137070    0.903380   0.2273   83.76 -0.2327  0.0114  0.2441  1376.8127  0.170659 -399.362297 -399.352367 -399.351423 -399.398309  34.595 -1899.519316 -1911.062972 -1922.324876 -1765.508494
126753  gdb_126754                CCn1nc(c(n1)N)C       3.11249    1.147310    0.911140   1.0598   80.90 -0.2035  0.0154  0.2188  1339.9313  0.160004 -415.409595 -415.399958 -415.399014 -415.444993  34.315 -1780.595066 -1791.433401 -1802.102309 -1652.576327
126754  gdb_126755                CCn1nc(c(n1)O)C       3.14359    1.147250    0.910440   1.2182   76.66 -0.2190  0.0086  0.2276  1319.1344  0.147644 -435.288360 -435.279002 -435.278058 -435.323686  33.101 -1716.789950 -1726.914808 -1736.990720 -1595.463595
126755  gdb_126756                CCn1c(cc(n1)C)C       2.47972    1.308800    0.926450   2.2602   87.40 -0.2233  0.0319  0.2552  1348.5295  0.182324 -383.316362 -383.306399 -383.305455 -383.351814  35.708 -2019.298862 -2031.710990 -2043.565890 -1878.559261
126756  gdb_126757                CCn1c(cc(n1)C)N       2.57197    1.301430    0.927960   2.9288   83.88 -0.2020  0.0406  0.2427  1321.6732  0.171524 -399.362399 -399.352618 -399.351674 -399.397443  35.460 -1899.583322 -1911.220477 -1922.482381 -1764.965071
126757  gdb_126758                CCn1c(cc(n1)C)O       2.57381    1.315420    0.935460   2.4356   79.64 -0.2102  0.0458  0.2560  1296.0606  0.159001 -419.241141 -419.231568 -419.230624 -419.276079  34.537 -1835.763774 -1846.642898 -1857.311806 -1707.816572
126758  gdb_126759                CCn1c(nc(n1)C)C       2.48432    1.345710    0.939320   2.8852   82.57 -0.2373  0.0202  0.2575  1316.6627  0.170938 -399.384118 -399.374296 -399.373352 -399.419800  34.524 -1913.212190 -1924.823617 -1936.085521 -1778.994290
126759  gdb_126760                CCn1c(nc(n1)C)N       2.62489    1.323950    0.944090   3.2162   79.06 -0.2161  0.0329  0.2490  1288.6886  0.160414 -415.434318 -415.424836 -415.423892 -415.469032  34.160 -1796.108971 -1807.044570 -1817.713478 -1667.661016
126760  gdb_126761                CCn1c(nc(n1)C)O       2.58373    1.352430    0.949000   1.8336   74.94 -0.2288  0.0352  0.2639  1264.5495  0.148126 -435.315188 -435.305998 -435.305053 -435.349926  32.886 -1733.624762 -1743.855041 -1753.930326 -1611.929431
126761  gdb_126762            CCn1c(=O)[nH]c(n1)C       2.59328    1.343480    0.943820   3.0716   75.79 -0.2112  0.0231  0.2343  1268.1012  0.148154 -435.329801 -435.320659 -435.319714 -435.364276  32.834 -1742.794551 -1753.054951 -1763.130235 -1620.934186
126762  gdb_126763                CCN1N=C(C)OC1=N       2.72028    1.326050    0.962930   2.1432   77.24 -0.2037  0.0131  0.2168  1258.0421  0.147269 -435.294486 -435.285309 -435.284364 -435.329269  32.883 -1720.634071 -1730.872507 -1740.947792 -1598.966978
126763  gdb_126764               CCn1c(=O)oc(n1)C       2.67189    1.346430    0.955650   3.0335   71.95 -0.2325  0.0064  0.2389  1243.8803  0.135605 -455.204154 -455.195266 -455.194321 -455.238501  31.490 -1676.220866 -1685.752100 -1695.234389 -1561.017744
126764  gdb_126765                CCn1nc(c(n1)N)N       3.17948    1.153440    0.922270   0.5802   77.69 -0.1893  0.0187  0.2079  1301.9018  0.149448 -431.456355 -431.446988 -431.446044 -431.491111  33.838 -1661.333215 -1671.451798 -1681.527710 -1539.288990
126765  gdb_126766                CCn1nc(c(n1)O)N       3.17534    1.162020    0.927140   0.9816   73.54 -0.1943  0.0133  0.2076  1276.0605  0.136834 -451.333844 -451.324718 -451.323773 -451.368238  33.032 -1596.727398 -1606.108658 -1615.590946 -1481.193579
126766  gdb_126767                CCn1c(cc(n1)N)C       2.46263    1.337330    0.932440   1.9497   84.06 -0.1905  0.0363  0.2268  1308.7311  0.171732 -399.364643 -399.354978 -399.354034 -399.399544  35.407 -1900.991452 -1912.701398 -1923.963302 -1766.283468
126767  gdb_126768                CCn1c(cc(n1)N)N       2.65966    1.306850    0.952620   2.9875   80.19 -0.1837  0.0519  0.2356  1269.1359  0.160795 -415.410459 -415.400900 -415.399956 -415.445413  35.244 -1781.137233 -1792.024514 -1802.693422 -1652.839881
126768  gdb_126769                CCn1c(cc(n1)N)O       2.55296    1.344270    0.940620   2.2912   76.23 -0.1903  0.0543  0.2445  1257.0322  0.148359 -435.289764 -435.280441 -435.279497 -435.324340  34.257 -1717.670973 -1727.817794 -1737.893706 -1595.873986
126769  gdb_126770                CCn1c(nc(n1)N)C       2.49436    1.370200    0.946330   2.3213   79.25 -0.2019  0.0251  0.2270  1276.4786  0.160503 -415.435167 -415.425715 -415.424771 -415.469991  34.176 -1796.641726 -1807.596150 -1818.265058 -1668.262797
126770  gdb_126771                CCn1c(nc(n1)N)N       2.62936    1.347920    0.950240   2.3246   75.61 -0.1923  0.0396  0.2319  1249.2916  0.149940 -431.485429 -431.476271 -431.475326 -431.519531  33.827 -1679.577412 -1689.827144 -1699.902428 -1557.122795
126771  gdb_126772                CCn1c(nc(n1)N)O       2.60034    1.374540    0.956010   1.4456   71.51 -0.2003  0.0458  0.2461  1224.8597  0.137679 -451.366262 -451.357419 -451.356474 -451.400192  32.553 -1617.069985 -1626.628830 -1636.111118 -1501.245001
126772  gdb_126773            CCn1c(=O)[nH]c(n1)N       2.60734    1.363690    0.951770   3.7122   72.03 -0.1997  0.0411  0.2408  1228.6765  0.137464 -451.378008 -451.369099 -451.368155 -451.412071  32.515 -1624.440706 -1633.958135 -1643.441051 -1508.699181
126773  gdb_126774                CCN1N=C(N)OC1=N       2.71039    1.355960    0.973120   3.0593   73.28 -0.1905  0.0381  0.2286  1216.6393  0.136505 -451.343603 -451.334613 -451.333669 -451.378302  32.684 -1602.851259 -1612.317860 -1621.800776 -1487.508829
126774  gdb_126775               CCn1c(=O)oc(n1)N       2.69086    1.367670    0.962800   3.6179   68.20 -0.2132  0.0337  0.2469  1204.8331  0.124916 -471.254385 -471.245728 -471.244784 -471.288302  31.296 -1559.137099 -1567.924108 -1576.814028 -1450.041522
126775  gdb_126776                CCn1nc(c(n1)O)O       3.16087    1.167660    0.927130   1.9395   69.18 -0.2084  0.0061  0.2145  1254.7876  0.124470 -471.209863 -471.201085 -471.200141 -471.243941  31.784 -1531.199144 -1539.910224 -1548.800144 -1422.204595
126776  gdb_126777                CCn1c(cc(n1)O)C       2.47485    1.339430    0.933760   2.5532   79.39 -0.2076  0.0300  0.2375  1282.7078  0.159480 -419.244968 -419.235642 -419.234698 -419.279580  34.110 -1838.165251 -1849.199370 -1859.868278 -1710.013481
126777  gdb_126778                CCn1c(cc(n1)O)N       2.58087    1.325880    0.934160   2.9103   75.83 -0.1993  0.0403  0.2396  1256.9900  0.148733 -435.291454 -435.282325 -435.281381 -435.325575  33.846 -1718.731463 -1729.000021 -1739.075933 -1596.648960
126778  gdb_126779                CCn1c(cc(n1)O)O       2.57042    1.345490    0.942350   2.0290   71.67 -0.2055  0.0482  0.2537  1230.9498  0.136111 -455.170388 -455.161414 -455.160469 -455.204649  32.942 -1655.032397 -1664.509666 -1673.991954 -1539.775309
126779  gdb_126780                CCn1c(nc(n1)O)C       2.51536    1.369350    0.947720   3.4408   74.66 -0.2226  0.0167  0.2392  1252.3031  0.148227 -435.313098 -435.303956 -435.303012 -435.347747  32.790 -1732.313268 -1742.573668 -1752.649580 -1610.562089
126780  gdb_126781                CCn1c(nc(n1)O)N       2.65549    1.346530    0.952410   4.0591   71.02 -0.2080  0.0325  0.2406  1224.5532  0.137599 -451.363310 -451.354442 -451.353497 -451.397267  32.515 -1615.217579 -1624.760736 -1634.243024 -1499.409538
126781  gdb_126782                CCn1c(nc(n1)O)O       2.62760    1.372130    0.957460   2.9442   67.00 -0.2184  0.0381  0.2564  1200.9940  0.125350 -471.243570 -471.235018 -471.234074 -471.277287  31.234 -1552.350589 -1561.203486 -1570.093406 -1443.129510
126782  gdb_126783                CCN1N=C(O)NC1=N       2.69082    1.343520    0.965150   2.8362   72.29 -0.1830  0.0509  0.2339  1214.3374  0.136496 -451.344078 -451.335035 -451.334091 -451.378591  32.995 -1603.149326 -1612.582668 -1622.065584 -1487.690180
126783  gdb_126784            CCn1c(=O)[nH]c(n1)O       2.63264    1.362120    0.951870   2.9788   67.39 -0.2085  0.0445  0.2530  1204.9047  0.125104 -471.257192 -471.248585 -471.247641 -471.291060  31.295 -1560.898517 -1569.716901 -1578.606821 -1451.772192
126784  gdb_126785                CCN1N=C(O)OC1=N       2.74303    1.353250    0.976690   1.8557   68.54 -0.2023  0.0357  0.2380  1191.7138  0.123829 -471.217120 -471.208300 -471.207356 -471.251551  31.650 -1535.752976 -1544.437701 -1553.327621 -1426.979939
126785  gdb_126786               CCn1c(=O)oc(n1)O       2.71231    1.365620    0.964020   1.4810   63.67 -0.2283  0.0292  0.2575  1182.0842  0.112328 -491.127951 -491.119491 -491.118547 -491.161780  30.143 -1492.069565 -1500.091640 -1508.388564 -1389.656331
126786  gdb_126787               CCN1N=CC(=N)C=N1       4.54158    1.065900    0.938610   3.0297   84.93 -0.2164 -0.0416  0.1748  1267.5127  0.137451 -414.171341 -414.163135 -414.162190 -414.205041  30.118 -1631.431156 -1641.390352 -1650.872640 -1515.717869
126787  gdb_126788               CCN1N=CC(=N)N=N1       4.64361    1.092090    0.952520   3.6673   80.32 -0.2375 -0.0685  0.1690  1233.3804  0.124804 -430.197067 -430.188834 -430.187890 -430.231165  29.534 -1498.970281 -1508.023354 -1516.913274 -1389.884117
126788  gdb_126789                 CCn1ncc(n1)C#C       4.59202    0.966570    0.853550   1.0539   82.41 -0.2397 -0.0198  0.2199  1351.9332  0.124709 -396.910586 -396.902125 -396.901181 -396.944783  30.524 -1616.751838 -1625.663093 -1634.553013 -1508.344011
126789  gdb_126790                 CCn1ncc(n1)C#N       4.76749    0.954870    0.851840   4.9236   75.97 -0.2777 -0.0433  0.2344  1327.9425  0.114515 -413.014150 -413.006105 -413.005161 -413.047879  28.350 -1533.135009 -1541.418128 -1549.715052 -1430.810881
126790  gdb_126791                 CCn1ncc(=O)cn1       4.59459    1.060970    0.935990   4.3446   77.98 -0.2317 -0.0529  0.1788  1246.6109  0.125237 -434.067616 -434.059598 -434.058653 -434.101144  29.166 -1578.613724 -1587.802338 -1596.691630 -1469.530069
126791  gdb_126792                 CCn1ncc(=O)nn1       4.68395    1.085430    0.950090   5.5816   73.57 -0.2372 -0.0785  0.1587  1214.5357  0.112414 -450.090088 -450.082033 -450.081089 -450.123975  28.655 -1444.110935 -1452.387151 -1460.684075 -1341.629930
126792  gdb_126793                CCn1c(c(cn1)C)C       2.89626    1.250930    0.956650   2.5158   86.77 -0.2167  0.0277  0.2444  1314.5850  0.182483 -383.312644 -383.302627 -383.301683 -383.348358  35.553 -2016.965783 -2029.344026 -2041.198926 -1876.390589
126793  gdb_126794                CCn1c(c(cn1)C)N       3.00102    1.251390    0.959630   3.0701   83.40 -0.2012  0.0367  0.2380  1290.0356  0.171676 -399.358956 -399.349121 -399.348176 -399.394163  35.268 -1897.422809 -1909.026078 -1920.287354 -1762.906842
126794  gdb_126795                CCn1c(c(cn1)C)O       3.03626    1.258340    0.969170   2.6517   79.32 -0.2063  0.0416  0.2479  1267.1217  0.158949 -419.237394 -419.227609 -419.226665 -419.273213  34.429 -1833.412498 -1844.158590 -1854.827498 -1706.018131
126795  gdb_126796                 CCn1ncc(n1)C=O       3.91374    1.002810    0.853670   3.4582   75.52 -0.2561 -0.0575  0.1986  1340.4303  0.125108 -434.086368 -434.078039 -434.077095 -434.120551  29.109 -1590.380772 -1599.374231 -1608.264151 -1481.708136
126796  gdb_126797                  CCc1cnn(n1)CC       3.39271    0.982700    0.858840   0.5289   82.85 -0.2442  0.0042  0.2483  1451.2104  0.171887 -399.353412 -399.343927 -399.342982 -399.391125  33.231 -1893.943899 -1905.766796 -1917.028072 -1761.000470
126797  gdb_126798                  CCn1ncc(n1)CO       4.57516    0.883150    0.817570   1.4565   75.82 -0.2436  0.0033  0.2468  1449.3278  0.148297 -435.270947 -435.261699 -435.260755 -435.307367  31.997 -1705.863136 -1716.057020 -1726.132932 -1585.223276
126798  gdb_126799                CCn1c(c(cn1)N)C       2.92506    1.260790    0.960790   1.8344   83.25 -0.1973  0.0297  0.2270  1280.8322  0.171693 -399.355579 -399.345760 -399.344816 -399.390749  35.250 -1895.303711 -1906.917020 -1918.178924 -1760.764526
126799  gdb_126800                CCn1c(c(cn1)N)N       3.02501    1.260340    0.965810   2.1298   79.39 -0.1967  0.0392  0.2359  1256.0420  0.161283 -415.402930 -415.393490 -415.392546 -415.437409  34.609 -1776.412718 -1787.374673 -1798.043581 -1647.817299
126800  gdb_126801                CCn1c(c(cn1)N)O       3.07598    1.264370    0.972850   1.8864   75.34 -0.2057  0.0416  0.2473  1234.9638  0.149117 -435.282884 -435.273814 -435.272870 -435.317189  33.282 -1713.353711 -1723.659291 -1733.735203 -1591.386669
126801  gdb_126802                  CCn1ncc(n1)NC       4.82927    0.907190    0.812880   1.1433   81.10 -0.1997  0.0111  0.2108  1470.4983  0.160755 -415.394195 -415.384917 -415.383973 -415.429269  32.931 -1770.931427 -1781.995038 -1792.663946 -1642.709375
126802  gdb_126803                CCn1c(c(cn1)O)C       2.91628    1.271190    0.966280   1.1626   79.30 -0.1994  0.0271  0.2266  1252.7557  0.158944 -419.233702 -419.223995 -419.223051 -419.268797  34.527 -1831.095735 -1841.890772 -1852.559680 -1703.247051
126803  gdb_126804                CCn1c(c(cn1)O)N       2.95875    1.295880    0.983870   1.7254   75.58 -0.1937  0.0345  0.2283  1216.0122  0.148084 -435.278306 -435.268669 -435.267725 -435.313389  34.216 -1710.480975 -1720.430758 -1730.506670 -1589.002135
126804  gdb_126805                CCn1c(c(cn1)O)O       3.07270    1.270110    0.974320   2.1890   71.52 -0.2026  0.0364  0.2390  1209.7214  0.135780 -455.156301 -455.147118 -455.146174 -455.190819  33.084 -1646.192678 -1655.538797 -1665.021713 -1531.096860
126805  gdb_126806                  CCn1ncc(n1)OC       3.38542    1.082520    0.878310   1.6378   76.03 -0.2227  0.0058  0.2285  1349.6489  0.148349 -435.269088 -435.260088 -435.259144 -435.304236  31.605 -1704.696597 -1715.046103 -1725.122015 -1583.258545
126806  gdb_126807                 CCn1c(ccn1)C#C       1.99705    1.815070    1.022060   1.7679   84.98 -0.2294 -0.0176  0.2118  1162.3177  0.136419 -380.869139 -380.860553 -380.859609 -380.903095  31.650 -1739.347644 -1749.069641 -1758.552557 -1624.411213
126807  gdb_126808                 CCn1c(ccn1)C#N       1.99987    1.821010    1.022530   2.2435   78.85 -0.2634 -0.0410  0.2224  1140.3407  0.126194 -396.972762 -396.964543 -396.963598 -397.006601  29.456 -1655.767838 -1664.830950 -1673.720243 -1547.135362
126808  gdb_126809                 CCn1c(ccn1)C=O       2.15124    1.581670    0.980800   2.5414   78.93 -0.2584 -0.0612  0.1972  1192.9155  0.136809 -418.044374 -418.035936 -418.034991 -418.078266  30.228 -1712.633331 -1722.447572 -1731.929860 -1597.400716
126809  gdb_126810                    CCc1ccnn1CC       1.85166    1.730440    1.009460   2.5331   85.75 -0.2265  0.0273  0.2538  1256.8877  0.183741 -383.306678 -383.297297 -383.296353 -383.341484  34.308 -2013.222064 -2025.999403 -2037.854303 -1872.077093
126810  gdb_126811                  CCn1c(ccn1)CO       1.86849    1.737980    1.024430   1.3590   78.63 -0.2384  0.0106  0.2490  1204.6091  0.160670 -419.228886 -419.219884 -419.218940 -419.263221  32.798 -1828.073652 -1839.311083 -1849.979991 -1699.748061
126811  gdb_126812                  CCn1c(ccn1)NC       2.08222    1.587720    0.974220   3.3957   82.93 -0.1946  0.0436  0.2381  1261.6732  0.172334 -399.346855 -399.337529 -399.336585 -399.381425  34.033 -1889.829322 -1901.751993 -1913.013897 -1754.913632
126812  gdb_126813                  CCn1c(ccn1)OC       2.23776    1.524370    0.977660   2.9281   78.98 -0.2110  0.0398  0.2508  1245.7540  0.159913 -419.223132 -419.213924 -419.212980 -419.258305  32.811 -1824.462965 -1835.571129 -1846.240037 -1696.663227
126813  gdb_126814                 CCN1N=CC=CC1=N       2.81797    1.530230    1.074770   2.2254   84.46 -0.2041 -0.0521  0.1521  1134.4693  0.149894 -398.147883 -398.139818 -398.138874 -398.180676  30.793 -1765.315221 -1776.252076 -1786.327988 -1642.655410
126814  gdb_126815                 CCn1c(=O)cccn1       2.84312    1.538140    1.083410   2.5743   78.83 -0.2321 -0.0597  0.1724  1112.5171  0.137726 -418.054183 -418.046253 -418.045309 -418.087018  29.724 -1718.788567 -1728.921582 -1738.404498 -1602.892674
126815  gdb_126816                 CCN1N=CC=NC1=N       2.88636    1.556830    1.095390   2.2764   80.62 -0.2202 -0.0740  0.1462  1101.7530  0.138064 -414.198433 -414.190465 -414.189521 -414.231364  29.777 -1648.431630 -1658.540172 -1668.023088 -1532.235788
126816  gdb_126817                 CCn1c(=O)nccn1       2.92370    1.565830    1.106300   3.7484   74.99 -0.2516 -0.0828  0.1688  1078.9803  0.125745 -434.101242 -434.093414 -434.092470 -434.134135  28.772 -1599.714341 -1609.022182 -1617.912102 -1490.232219
126817  gdb_126818               CCn1c(=O)n(cn1)C       3.28364    1.266320    0.984750   2.4039   75.15 -0.2140  0.0154  0.2294  1230.4976  0.148424 -435.317721 -435.308563 -435.307619 -435.352554  32.069 -1735.214242 -1745.464602 -1755.540514 -1613.578525
126818  gdb_126819                 CCn1c(ncn1)C#C       2.06809    1.781680    1.020600   3.2250   80.06 -0.2480 -0.0322  0.2157  1146.3958  0.125065 -396.928736 -396.920374 -396.919430 -396.962356  30.332 -1628.141126 -1637.114505 -1646.004425 -1519.371226
126819  gdb_126820                 CCn1c(ncn1)C#N       2.07649    1.791070    1.024980   3.6544   74.09 -0.2816 -0.0575  0.2241  1121.4819  0.114686 -413.029522 -413.021506 -413.020561 -413.063036  28.274 -1542.781077 -1551.082394 -1559.378690 -1440.322035
126820  gdb_126821                 CCn1c(ncn1)C=O       2.22834    1.792540    1.074290   1.3038   73.48 -0.2744 -0.0767  0.1978  1093.5050  0.125681 -434.109490 -434.101332 -434.100388 -434.142912  28.928 -1604.890036 -1613.990799 -1622.880719 -1495.739865
126821  gdb_126822                    CCc1ncnn1CC       1.90762    1.704060    1.021510   3.3205   80.87 -0.2480  0.0154  0.2633  1234.0282  0.172497 -399.372359 -399.363136 -399.362192 -399.407221  33.050 -1905.833312 -1917.820616 -1929.082520 -1771.100854
126822  gdb_126823                  CCn1c(ncn1)CO       2.00330    1.771160    1.059690   1.8124   73.62 -0.2559 -0.0002  0.2556  1149.6520  0.149434 -435.293305 -435.284504 -435.283560 -435.327769  31.480 -1719.892982 -1730.367363 -1740.443275 -1598.025715
126823  gdb_126824                  CCn1c(ncn1)NC       2.30216    1.472370    0.967690   3.8206   78.40 -0.2115  0.0304  0.2419  1256.0733  0.161084 -415.416876 -415.407593 -415.406649 -415.451840  32.871 -1785.163959 -1796.224432 -1806.893340 -1656.872881
126824  gdb_126825                  CCn1c(ncn1)OC       2.43471    1.463120    0.981070   2.6130   74.40 -0.2308  0.0292  0.2599  1227.8171  0.148823 -435.293838 -435.284805 -435.283861 -435.328787  31.478 -1720.227445 -1730.556243 -1740.632155 -1598.664519
126825  gdb_126826                 CCN1N=CN=CC1=N       2.88974    1.525490    1.081790   0.1609   80.12 -0.2198 -0.0720  0.1479  1110.6177  0.138036 -414.195325 -414.187332 -414.186388 -414.228218  29.849 -1646.481332 -1656.574187 -1666.057103 -1530.261645
126826  gdb_126827                 CCn1c(=O)cncn1       2.90842    1.533750    1.090120   1.8520   74.52 -0.2471 -0.0806  0.1665  1089.4958  0.125859 -434.099306 -434.091449 -434.090505 -434.132248  28.808 -1598.499484 -1607.789127 -1616.679047 -1489.048109
126827  gdb_126828                 CCn1c(=NC)ocn1       2.31717    1.491940    0.984470   1.0113   77.22 -0.2024  0.0068  0.2092  1231.9475  0.147039 -435.273066 -435.263617 -435.262673 -435.309437  32.413 -1707.192828 -1717.260582 -1727.336494 -1586.522220
126828  gdb_126829               CCN1N=NC(=N)N=N1       4.77060    1.148960    1.009340   4.1885   74.74 -0.2486 -0.0858  0.1628  1165.5985  0.112161 -446.217391 -446.209450 -446.208505 -446.250414  28.909 -1363.119603 -1371.466728 -1379.763024 -1259.736240
126829  gdb_126830                 CCn1nc(nn1)C#C       4.62930    0.990630    0.862200   3.0082   77.87 -0.2604 -0.0343  0.2261  1320.7644  0.112559 -412.947599 -412.939310 -412.938366 -412.981357  29.539 -1491.373657 -1499.503664 -1507.800588 -1389.067728
126830  gdb_126831                 CCn1nc(nn1)C#N       4.64182    0.990650    0.863490   6.0278   71.58 -0.3037 -0.0596  0.2442  1292.9050  0.102111 -429.048075 -429.040129 -429.039185 -429.081723  27.538 -1405.819080 -1413.275142 -1420.979070 -1309.821499
126831  gdb_126832                 CCn1nnc(=O)nn1       4.88450    1.132030    0.994770   5.7142   68.68 -0.2478 -0.0988  0.1490  1156.8681  0.099728 -466.111010 -466.103127 -466.102183 -466.144252  28.083 -1308.635507 -1316.130474 -1323.834402 -1212.127132
126832  gdb_126833                CCn1c(c(nn1)C)C       2.92986    1.267380    0.969460   4.6608   82.55 -0.2315  0.0094  0.2409  1285.6367  0.170305 -399.353419 -399.343484 -399.342540 -399.389411  34.671 -1893.948291 -1905.488809 -1916.750713 -1759.924919
126833  gdb_126834                CCn1c(c(nn1)C)N       3.04316    1.264820    0.972120   5.0401   79.39 -0.2125  0.0166  0.2292  1262.2490  0.159331 -415.398747 -415.388938 -415.387994 -415.434257  34.502 -1773.787848 -1784.518252 -1795.187160 -1645.839390
126834  gdb_126835                CCn1c(c(nn1)C)O       3.07201    1.281800    0.984490   4.3743   75.39 -0.2213  0.0183  0.2395  1234.9613  0.146893 -435.275697 -435.266107 -435.265163 -435.311130  33.503 -1708.843804 -1718.823080 -1728.898992 -1587.584592
126835  gdb_126836                 CCn1nc(nn1)C=O       5.08857    0.933100    0.836270   5.7064   70.98 -0.2685 -0.0693  0.1991  1347.2370  0.112720 -450.123622 -450.115348 -450.114404 -450.157825  28.359 -1465.153821 -1473.292613 -1481.589537 -1362.871109
126836  gdb_126837                  CCc1nnn(n1)CC       3.74856    0.961500    0.862930   2.6351   78.70 -0.2724 -0.0151  0.2573  1435.3004  0.159972 -415.395802 -415.386561 -415.385617 -415.431462  32.287 -1771.939834 -1783.026663 -1793.695571 -1644.085503
126837  gdb_126838                  CCn1nc(nn1)CO       4.63139    0.907150    0.831670   3.5432   71.21 -0.2723 -0.0262  0.2461  1408.9785  0.136630 -451.314182 -451.305272 -451.304327 -451.349434  30.841 -1584.389316 -1593.906118 -1603.388406 -1469.393900
126838  gdb_126839                CCn1c(c(nn1)N)C       2.96015    1.278990    0.975220   4.0787   79.37 -0.2047  0.0097  0.2144  1251.2271  0.159743 -415.400111 -415.390490 -415.389546 -415.434900  34.301 -1774.643770 -1785.492146 -1796.161054 -1646.242879
126839  gdb_126840                CCn1c(c(nn1)N)N       3.02400    1.301150    0.989900   3.9279   75.54 -0.2068  0.0198  0.2266  1216.0072  0.149005 -431.445498 -431.436108 -431.435163 -431.480006  33.811 -1654.520350 -1664.624500 -1674.699784 -1532.320502
126840  gdb_126841                CCn1c(c(nn1)N)O       3.08437    1.299040    0.993100   3.1085   71.48 -0.2221  0.0161  0.2382  1198.8719  0.136832 -451.323741 -451.314716 -451.313772 -451.358082  32.501 -1590.387675 -1599.832313 -1609.315229 -1474.820598
126841  gdb_126842                  CCn1nc(nn1)NC       5.11517    0.919980    0.824520   2.4546   76.88 -0.2159 -0.0087  0.2072  1436.7502  0.148814 -431.439765 -431.430597 -431.429653 -431.474571  32.028 -1650.922841 -1661.166298 -1671.242210 -1528.909991
126842  gdb_126843                CCn1c(c(nn1)O)C       2.96833    1.287910    0.979150   3.4763   75.26 -0.2155  0.0047  0.2202  1224.3907  0.147427 -435.280530 -435.271258 -435.270313 -435.315055  33.147 -1711.876555 -1722.055378 -1732.130663 -1590.047565
126843  gdb_126844                CCn1c(c(nn1)O)N       3.07211    1.281280    0.980830   3.4280   71.57 -0.2113  0.0087  0.2200  1203.4641  0.136642 -451.324514 -451.315357 -451.314413 -451.358855  32.814 -1590.872739 -1600.234546 -1609.717462 -1475.305662
126844  gdb_126845                CCn1c(c(nn1)O)O       3.11250    1.304480    0.994360   3.0725   67.87 -0.2072  0.0121  0.2194  1173.0957  0.123829 -471.200371 -471.191352 -471.190408 -471.234478  32.200 -1525.242828 -1533.802678 -1542.692598 -1416.266478
126845  gdb_126846                  CCn1nc(nn1)OC       5.11978    0.943250    0.846320   1.3250   72.31 -0.2475 -0.0179  0.2295  1389.0735  0.136490 -451.311702 -451.302882 -451.301938 -451.346195  30.552 -1582.833094 -1592.406371 -1601.889287 -1467.361398
126846  gdb_126847                 CCn1c(cnn1)C#C       2.04737    1.812020    1.035360   4.2969   80.30 -0.2459 -0.0331  0.2128  1133.0383  0.124372 -396.905161 -396.896727 -396.895783 -396.938846  30.669 -1613.347602 -1622.275800 -1631.165720 -1504.618490
126847  gdb_126848                 CCn1c(cnn1)C#N       2.05981    1.824230    1.041900   2.0258   74.32 -0.2815 -0.0577  0.2238  1106.5830  0.114008 -413.006704 -412.998600 -412.997656 -413.040520  28.555 -1528.462577 -1536.708673 -1545.005597 -1426.193043
126848  gdb_126849                 CCn1c(cnn1)C=O       2.13488    1.604630    0.983880   4.0419   74.17 -0.2733 -0.0756  0.1977  1172.6453  0.124686 -434.078770 -434.070458 -434.069514 -434.112398  29.331 -1585.612959 -1594.617086 -1603.507006 -1476.592055
126849  gdb_126850                    CCc1cnnn1CC       1.85490    1.734190    1.012450   4.8793   81.40 -0.2425  0.0064  0.2490  1237.4896  0.171817 -399.343884 -399.334659 -399.333715 -399.378474  33.325 -1887.964993 -1899.951042 -1911.212946 -1753.061853
126850  gdb_126851                  CCn1c(cnn1)CO       1.88996    1.737200    1.032440   3.4668   74.28 -0.2546 -0.0073  0.2473  1180.7406  0.148670 -435.265718 -435.256848 -435.255904 -435.300003  31.815 -1702.581892 -1713.012974 -1723.088886 -1580.602300
126851  gdb_126852                  CCn1c(cnn1)NC       2.15903    1.523850    0.962110   5.6022   79.01 -0.2110  0.0169  0.2279  1257.9884  0.160220 -415.383947 -415.374686 -415.373742 -415.418672  33.148 -1764.500715 -1775.574994 -1786.243902 -1636.059663
126852  gdb_126853                  CCn1c(cnn1)OC       2.10799    1.642650    0.996260   4.9026   74.81 -0.2287  0.0157  0.2444  1208.1629  0.147850 -435.258557 -435.249491 -435.248547 -435.293461  31.868 -1698.088300 -1708.396390 -1718.472302 -1576.497136
126853  gdb_126854                 CCN1N=NC=CC1=N       2.82950    1.551760    1.086370   1.7257   79.98 -0.2295 -0.0687  0.1608  1108.2626  0.137584 -414.174081 -414.166108 -414.165163 -414.206821  29.999 -1633.150531 -1643.255936 -1652.738224 -1516.834835
126854  gdb_126855                 CCN1N=NC=CC1=O       2.85854    1.559040    1.094590   0.2761   74.53 -0.2557 -0.0774  0.1783  1086.5541  0.125287 -434.078528 -434.070671 -434.069726 -434.111304  29.018 -1585.461102 -1594.750745 -1603.640038 -1475.905561
126855  gdb_126856                 CCN1N=NC=NC1=N       2.90114    1.576200    1.107350   0.7804   75.59 -0.2483 -0.0906  0.1577  1076.4325  0.125839 -430.228150 -430.220262 -430.219318 -430.261046  28.983 -1518.475144 -1527.744707 -1536.634627 -1408.634713
126856  gdb_126857                 CCn1c(=O)ncnn1       2.94092    1.584490    1.117300   2.1959   70.22 -0.2619 -0.1007  0.1612  1054.2685  0.113423 -450.129164 -450.121389 -450.120444 -450.162058  28.059 -1468.631476 -1477.083395 -1485.379691 -1365.527355
126857  gdb_126858                CCN1N=NN(C)C1=N       3.19516    1.307090    1.009760   1.4138   76.37 -0.2090 -0.0092  0.1998  1208.2941  0.147774 -431.427246 -431.417954 -431.417009 -431.462099  32.620 -1643.067056 -1653.232701 -1663.307986 -1521.083699
126858  gdb_126859               CCn1c(=O)n(nn1)C       3.29692    1.280140    0.999720   0.2688   71.81 -0.2402 -0.0202  0.2201  1204.5314  0.136040 -451.337964 -451.328870 -451.327926 -451.373098  31.248 -1599.312736 -1608.714075 -1618.196991 -1484.243273
126859  gdb_126860              CCn1c(=NC)[nH]nn1       2.16324    1.592430    0.988510   1.0825   76.99 -0.2072 -0.0129  0.1942  1219.0262  0.147117 -431.419471 -431.409864 -431.408920 -431.454992  33.052 -1638.188173 -1648.156154 -1658.232066 -1516.623992
126860  gdb_126861                 CCn1c(=NC)onn1       2.21038    1.567290    0.990850   2.3913   73.74 -0.2321 -0.0362  0.1958  1206.5764  0.134355 -451.281494 -451.272120 -451.271176 -451.317698  31.839 -1563.877302 -1573.102940 -1582.585856 -1449.479274
126861  gdb_126862                 CCN=C1C=CNN=C1       4.06990    1.017180    0.871900   3.2494   88.50 -0.1989 -0.0305  0.1684  1348.4741  0.149543 -398.132987 -398.124593 -398.123649 -398.166689  31.314 -1755.967847 -1766.698251 -1776.774163 -1633.878441
126862  gdb_126863                 CCN=C1C=CNN=N1       4.48352    0.982180    0.846880   4.4449   85.59 -0.2144 -0.0534  0.1609  1366.3659  0.136492 -414.159442 -414.150883 -414.149938 -414.194315  30.938 -1623.964427 -1633.702111 -1643.184400 -1508.987208
126863  gdb_126864                   CCN=c1cconc1       5.00045    0.899110    0.769370   0.5146   83.99 -0.2316 -0.0581  0.1735  1454.0964  0.135763 -417.979506 -417.971171 -417.970227 -418.013617  30.474 -1671.928077 -1681.806951 -1691.289867 -1556.832886
126864  gdb_126865                 CCN=C1C=CON=N1       1.55847    0.981240    0.615360   3.9018   79.36 -0.2375 -0.0365  0.2009  1745.5048  0.117446 -434.107339 -434.095157 -434.094213 -434.150393  36.339 -1603.540264 -1610.115930 -1619.005850 -1500.434260
126865  gdb_126866                 CCN=C1C=NNC=N1       4.78087    0.952430    0.823360   3.7044   84.17 -0.2203 -0.0414  0.1790  1390.2902  0.137613 -414.194492 -414.186081 -414.185137 -414.228958  30.303 -1645.958617 -1655.789173 -1665.272089 -1530.726002
126866  gdb_126867                CCN=c1cn[nH]nc1       4.23607    1.009090    0.872610   1.6389   84.50 -0.2167 -0.0435  0.1732  1329.8118  0.137535 -414.163580 -414.155228 -414.154283 -414.197652  30.372 -1626.561059 -1636.428638 -1645.910926 -1511.081205
126867  gdb_126868                 CCN=C1C=NNN=N1       4.69124    0.983960    0.850680   1.7232   81.25 -0.2337 -0.0675  0.1662  1340.0626  0.124701 -430.189438 -430.181035 -430.180091 -430.224405  29.786 -1494.183015 -1503.129411 -1512.019331 -1385.642156
126868  gdb_126869                   CCN=c1cnocn1       4.66603    0.963830    0.838540   1.1262   79.42 -0.2543 -0.0601  0.1942  1356.5593  0.124339 -434.043677 -434.035476 -434.034532 -434.077827  29.323 -1563.591786 -1572.665566 -1581.555486 -1454.898442
126869  gdb_126870                   CCN=c1cnonc1       4.68526    0.923780    0.801280   3.1406   80.88 -0.2563 -0.0740  0.1823  1401.3551  0.123204 -433.991222 -433.982904 -433.981960 -434.025681  29.928 -1530.675801 -1539.676163 -1548.566083 -1422.176357
126870  gdb_126871                 CCN=C1C=NON=N1       4.59726    0.975280    0.843810   2.4602   77.66 -0.2551 -0.0923  0.1629  1334.3580  0.110154 -450.025279 -450.016785 -450.015840 -450.060005  29.940 -1403.442704 -1411.443444 -1419.739740 -1301.488179
126871  gdb_126872                 CCN=C1N=CNN=N1       4.04991    1.060320    0.933050   3.9087   79.48 -0.2338 -0.0688  0.1650  1272.6120  0.124913 -430.212093 -430.203913 -430.202969 -430.246026  29.632 -1508.399232 -1517.485562 -1526.375482 -1399.209528
126872  gdb_126873                 CCN=C1N=CON=N1       1.50793    1.136740    0.693040   3.1719   72.70 -0.2587 -0.0361  0.2226  1575.6053  0.106537 -450.185057 -450.172815 -450.171871 -450.229170  35.234 -1503.704837 -1509.353673 -1517.650597 -1407.640739
126873  gdb_126874                CCN=c1nn[nH]nn1       3.95045    1.082910    0.970150   2.3042   75.59 -0.2434 -0.0843  0.1591  1228.4715  0.112257 -446.210836 -446.202836 -446.201892 -446.244480  28.851 -1359.006281 -1367.316383 -1375.613307 -1256.012602
126874  gdb_126875                   CCN=c1nnonn1       3.81679    1.227650    0.980280   2.7607   71.87 -0.2631 -0.1055  0.1576  1155.4315  0.097054 -466.048099 -466.039737 -466.038792 -466.082131  29.682 -1269.158288 -1276.352678 -1284.055979 -1173.145646
126875  gdb_126876              CCN=c1[nH]c(no1)C       5.34088    0.865810    0.799230   3.8358   78.60 -0.2131  0.0105  0.2235  1485.8436  0.146799 -435.270082 -435.260709 -435.259765 -435.305490  33.295 -1705.320341 -1715.435786 -1725.511698 -1584.045442
126876  gdb_126877              CCN=c1[nH]c(no1)O       5.43351    0.879350    0.808500   2.8972   70.49 -0.2158  0.0302  0.2460  1408.6489  0.123804 -471.197137 -471.188322 -471.187378 -471.231986  31.614 -1523.213464 -1531.901326 -1540.791246 -1414.702725
126877  gdb_126878           CCN=c1[nH]c(n[nH]1)O       5.17718    0.881110    0.807270   1.7872   73.49 -0.1916  0.0429  0.2345  1420.9440  0.136684 -451.337202 -451.328265 -451.327321 -451.371364  32.778 -1598.834574 -1608.334432 -1617.817348 -1483.155172
126878  gdb_126879                 CCN=C1NN=CC=C1       3.96958    1.076990    0.908570   1.2684   86.35 -0.2048 -0.0521  0.1527  1305.2855  0.149683 -398.139650 -398.131416 -398.130471 -398.172798  30.997 -1760.148940 -1770.979745 -1781.055030 -1637.711894
126879  gdb_126880                 CCN=C1NN=CC=N1       4.58798    0.989500    0.859190   2.0870   83.56 -0.2159 -0.0773  0.1386  1352.7652  0.137640 -414.191087 -414.182778 -414.181834 -414.225292  30.053 -1643.821949 -1653.716511 -1663.199427 -1528.425554
126880  gdb_126881                CCN=c1cncn[nH]1       4.11922    1.074090    0.914000   1.8592   81.54 -0.2217 -0.0704  0.1514  1280.4040  0.137835 -414.186604 -414.178439 -414.177495 -414.219808  30.105 -1641.008826 -1650.993749 -1660.476665 -1524.984294
126881  gdb_126882                 CCN=C1NN=NC=C1       4.09960    1.064720    0.906920   1.2716   81.98 -0.2281 -0.0706  0.1575  1288.1376  0.137215 -414.164270 -414.156095 -414.155151 -414.197530  30.230 -1626.994040 -1636.972688 -1646.455604 -1511.004649
126882  gdb_126883                 CCN=C1NN=NC=N1       4.79151    0.979740    0.857550   0.6662   78.39 -0.2427 -0.0942  0.1484  1334.3673  0.125481 -430.219751 -430.211559 -430.210615 -430.253778  29.180 -1513.204696 -1522.283496 -1531.173416 -1404.073978
126883  gdb_126884                CCN=c1[nH]nnn1C       3.06959    1.179850    0.920350   1.1242   77.47 -0.2075 -0.0125  0.1950  1295.4122  0.147178 -431.417973 -431.408336 -431.407391 -431.453753  33.011 -1637.248165 -1647.197320 -1657.272604 -1515.846508
126884  gdb_126885                 CCN=c1n(nco1)C       3.34829    1.081960    0.830450   1.0897   78.27 -0.2034  0.0048  0.2082  1388.8540  0.146761 -435.272890 -435.263307 -435.262363 -435.310974  32.473 -1707.082386 -1717.066054 -1727.141966 -1587.486701
126885  gdb_126886                 CCN=c1oc(no1)C       6.09693    0.823820    0.743900   2.2193   74.86 -0.2395 -0.0042  0.2354  1544.7019  0.134176 -455.143224 -455.134132 -455.133188 -455.178772  31.827 -1637.986743 -1647.389965 -1656.872881 -1523.537259
126886  gdb_126887                 CCN=c1oc(no1)N       6.23723    0.830460    0.746250   3.1725   71.15 -0.2282  0.0241  0.2522  1502.5585  0.123514 -471.193930 -471.185083 -471.184139 -471.228857  31.581 -1521.201043 -1529.868825 -1538.758745 -1412.739250
126887  gdb_126888                 CCN=c1oc(no1)O       6.26038    0.830990    0.750130   1.9903   67.01 -0.2407  0.0188  0.2595  1473.3767  0.111376 -491.067885 -491.059420 -491.058475 -491.102262  30.018 -1454.377609 -1462.396547 -1470.692843 -1352.308250
126888  gdb_126889                   CCN=c1cccno1       3.96527    1.105150    0.928820   2.7027   82.81 -0.2313 -0.0732  0.1580  1272.3413  0.135947 -417.988208 -417.979911 -417.978967 -418.021798  30.443 -1677.388660 -1687.291380 -1696.774296 -1561.966537
126889  gdb_126890                 CCN=C1ON=CC=N1       4.12331    1.120780    0.943920   2.7002   78.70 -0.2483 -0.0974  0.1509  1240.5906  0.123786 -434.031306 -434.023071 -434.022127 -434.065288  29.572 -1555.828872 -1564.881317 -1573.771237 -1447.030106
126890  gdb_126891                 CCN=c1n(cno1)C       2.97739    1.205110    0.926830   3.5446   77.32 -0.2137  0.0053  0.2190  1293.5365  0.147060 -435.256585 -435.247159 -435.246215 -435.292848  32.382 -1696.850852 -1706.933039 -1717.008951 -1576.112473
126891  gdb_126892                   CCN=c1cncno1       4.13291    1.096050    0.931340   0.3465   78.01 -0.2524 -0.0927  0.1597  1251.4834  0.124146 -434.034869 -434.026631 -434.025686 -434.068722  29.467 -1558.064686 -1567.115249 -1576.004541 -1449.184972
126892  gdb_126893                 CCN=C1ON=NC=C1       4.12183    1.077630    0.917440   2.0196   79.34 -0.2500 -0.0967  0.1532  1265.3734  0.122920 -434.020361 -434.011895 -434.010951 -434.054380  30.370 -1548.960786 -1557.868276 -1566.758196 -1440.185238
126893  gdb_126894                   CCN=c1ncnno1       4.39768    1.080540    0.927440   0.6594   75.04 -0.2615 -0.1190  0.1425  1240.1863  0.110919 -450.065541 -450.057198 -450.056254 -450.099738  29.440 -1428.707471 -1436.802965 -1445.099889 -1326.420994
126894  gdb_126895                 CCN=c1n(nno1)C       3.36804    1.080490    0.833320   2.3053   74.71 -0.2333 -0.0367  0.1966  1368.9018  0.134180 -451.280885 -451.271451 -451.270507 -451.317232  31.898 -1563.495149 -1572.683136 -1582.166052 -1449.186855
126895  gdb_126896               CCNc1c(cn[nH]1)C       2.59723    1.221720    0.951990   3.6384   82.63 -0.1877  0.0454  0.2331  1316.0524  0.172003 -399.350301 -399.340623 -399.339679 -399.386196  34.837 -1891.991718 -1903.693506 -1914.955410 -1757.907478
126896  gdb_126897                  CCNc1c(cno1)C       3.08731    1.057160    0.802120   4.1092   81.15 -0.1981  0.0195  0.2176  1446.0978  0.158736 -419.210005 -419.200382 -419.199438 -419.245744  33.857 -1816.225654 -1827.073402 -1837.742310 -1688.781086
126897  gdb_126898               CCNc1c(nn[nH]1)C       2.73987    1.193750    0.945930   5.6628   79.24 -0.2011  0.0218  0.2229  1303.6176  0.159798 -415.389429 -415.379928 -415.378984 -415.424931  33.898 -1767.940719 -1778.864396 -1789.533304 -1639.987241
126898  gdb_126899                  CCNc1c(nno1)C       3.23774    1.035940    0.799330   5.4487   78.37 -0.2103 -0.0073  0.2030  1431.8519  0.145827 -435.256429 -435.246710 -435.245766 -435.292137  33.844 -1696.752961 -1706.651288 -1716.727200 -1575.666314
126899  gdb_126900                 CCNc1cn[nH]c1C       3.14548    1.012150    0.777920   2.6960   83.66 -0.1846  0.0319  0.2166  1489.0036  0.172022 -399.348905 -399.339267 -399.338323 -399.384074  34.695 -1891.115716 -1902.842604 -1914.104508 -1756.575904
126900  gdb_126901               CCNc1c([nH]nn1)C       3.20087    1.034480    0.794620   4.2573   80.35 -0.1953  0.0097  0.2050  1452.5862  0.159951 -415.391508 -415.382009 -415.381065 -415.426727  33.700 -1769.245310 -1780.170242 -1790.839150 -1641.114248
126901  gdb_126902                    CCNc1cnoc1C       3.19946    1.001600    0.780800   4.1205   80.36 -0.1998  0.0013  0.2010  1473.0462  0.158801 -419.201823 -419.192304 -419.191360 -419.237629  33.592 -1811.091375 -1822.004384 -1832.673292 -1683.688851
126902  gdb_126903                  CCNc1c(onn1)C       3.28289    1.023350    0.792930   4.3409   77.11 -0.2109 -0.0266  0.1843  1439.9736  0.146412 -435.248782 -435.239355 -435.238410 -435.284225  33.023 -1691.954399 -1702.035959 -1712.111243 -1570.701463
126903  gdb_126904               CCNc1c(cn[nH]1)N       3.09820    1.050760    0.803630   2.6700   80.04 -0.1862  0.0468  0.2330  1434.0919  0.161489 -415.395080 -415.385664 -415.384719 -415.429902  34.182 -1771.486772 -1782.463787 -1793.132068 -1643.106589
126904  gdb_126905                  CCNc1c(cno1)N       3.13705    1.059500    0.808560   3.6055   77.67 -0.1971  0.0196  0.2167  1415.2337  0.148268 -435.253231 -435.243995 -435.243051 -435.288120  33.234 -1694.746187 -1704.947601 -1715.023513 -1573.145610
126905  gdb_126906               CCNc1c(nn[nH]1)N       2.75681    1.208030    0.962060   4.4072   75.47 -0.1997  0.0198  0.2196  1266.7211  0.149306 -431.436409 -431.427179 -431.426235 -431.471295  33.236 -1648.816921 -1659.021472 -1669.097384 -1526.854271
126906  gdb_126907                  CCNc1c(nno1)N       3.28438    1.038100    0.806040   4.5359   75.45 -0.2076 -0.0076  0.2000  1400.1737  0.134913 -451.303850 -451.294273 -451.293328 -451.339341  33.610 -1577.905893 -1587.004146 -1596.486435 -1463.060451
126907  gdb_126908                 CCNc1cn[nH]c1N       3.17743    1.026040    0.813920   2.5384   79.01 -0.1997  0.0398  0.2394  1426.7604  0.161377 -415.394617 -415.385285 -415.384340 -415.429600  34.061 -1771.196236 -1782.225961 -1792.894242 -1642.917081
126908  gdb_126909               CCNc1c([nH]nn1)N       3.19512    1.049990    0.829540   4.1100   75.70 -0.2143  0.0144  0.2287  1392.0313  0.149242 -431.435766 -431.426601 -431.425656 -431.470718  33.099 -1648.413432 -1658.658772 -1668.734056 -1526.492199
126909  gdb_126910                    CCNc1cnoc1N       3.25831    1.013700    0.806510   3.7999   75.97 -0.2079  0.0149  0.2228  1419.8876  0.148180 -435.251779 -435.242703 -435.241759 -435.286368  33.153 -1693.835044 -1704.136859 -1714.212771 -1572.046214
126910  gdb_126911                  CCNc1c(onn1)N       3.21245    1.047030    0.829720   4.3978   73.96 -0.2176 -0.0131  0.2045  1376.0615  0.134642 -451.302155 -451.292579 -451.291635 -451.337676  33.650 -1576.842266 -1585.941146 -1595.424062 -1462.015649
126911  gdb_126912               CCNc1c(cn[nH]1)O       2.63093    1.289230    1.000850   1.8913   74.76 -0.1952  0.0310  0.2262  1224.4192  0.148637 -435.269816 -435.260509 -435.259565 -435.304843  33.461 -1705.153424 -1715.310284 -1725.386196 -1583.639443
126912  gdb_126913               CCNc1c(nn[nH]1)O       2.71625    1.275660    0.999600   3.5267   71.19 -0.2089  0.0048  0.2136  1208.2960  0.137055 -451.314283 -451.305450 -451.304506 -451.348806  31.999 -1584.452695 -1594.017815 -1603.500731 -1468.999824
126913  gdb_126914                  CCNc1c(nno1)O       3.40910    1.033560    0.804620   4.2747   71.51 -0.1990 -0.0155  0.1835  1381.5700  0.122675 -471.176039 -471.166795 -471.165851 -471.211094  32.330 -1509.974279 -1518.392940 -1527.282860 -1401.592807
126914  gdb_126915                 CCNc1cn[nH]c1O       3.26336    1.027120    0.818860   2.3281   74.74 -0.2099  0.0405  0.2503  1401.7931  0.149220 -435.274219 -435.265290 -435.264346 -435.308677  32.650 -1707.916346 -1718.310405 -1728.386317 -1586.045313
126915  gdb_126916               CCNc1c([nH]nn1)O       3.26045    1.050760    0.833910   3.2647   71.45 -0.2266  0.0114  0.2381  1368.1000  0.137009 -451.313641 -451.304857 -451.303913 -451.348059  31.747 -1584.049834 -1593.645702 -1603.128618 -1468.531075
126916  gdb_126917               CCNc1cc(n[nH]1)C       4.87047    0.802790    0.699000   3.4079   84.22 -0.1939  0.0465  0.2404  1651.7898  0.171660 -399.355612 -399.345894 -399.344949 -399.390663  35.135 -1895.324419 -1907.001106 -1918.262383 -1760.710560
126917  gdb_126918                  CCNc1cc(no1)C       6.62045    0.772990    0.703890   3.7465   82.10 -0.2019  0.0255  0.2273  1641.2987  0.158744 -419.215108 -419.205614 -419.204670 -419.250176  34.023 -1819.427833 -1830.356529 -1841.025437 -1691.562206
126918  gdb_126919               CCNc1cc(n[nH]1)N       4.97863    0.807300    0.702350   3.2780   80.56 -0.1830  0.0521  0.2351  1608.7314  0.160923 -415.404208 -415.394686 -415.393742 -415.438757  34.980 -1777.214675 -1788.125174 -1798.794082 -1648.663181
126919  gdb_126920                  CCNc1cc(no1)N       6.70851    0.779180    0.707620   3.7738   78.41 -0.1976  0.0359  0.2335  1594.9517  0.148242 -435.264376 -435.255206 -435.254262 -435.298817  33.663 -1701.739775 -1711.982604 -1722.058516 -1579.858074
126920  gdb_126921               CCNc1cc(n[nH]1)O       5.06957    0.806010    0.702460   3.3438   76.27 -0.1936  0.0459  0.2395  1581.6573  0.148690 -435.285009 -435.275840 -435.274896 -435.319270  33.669 -1714.687168 -1724.930625 -1735.006537 -1592.692516
126921  gdb_126922                  CCNc1cc(no1)O       6.79996    0.778980    0.707710   3.1242   74.08 -0.2052  0.0292  0.2344  1565.8581  0.135987 -455.143789 -455.134945 -455.134001 -455.178044  32.266 -1638.341285 -1647.900130 -1657.383046 -1523.080432
126922  gdb_126923                    CCNc1ccnn1C       3.33983    1.039750    0.806020   3.5540   83.62 -0.1953  0.0428  0.2381  1444.8057  0.172049 -399.347506 -399.338000 -399.337056 -399.382526  34.093 -1890.237831 -1902.047550 -1913.309454 -1755.604520
126923  gdb_126924                  CCNc1cnn(c1)C       6.33855    0.758860    0.688240   2.4397   85.35 -0.1835  0.0302  0.2137  1677.2911  0.171780 -399.341820 -399.332142 -399.331198 -399.377741  34.242 -1886.669814 -1898.371602 -1909.633506 -1752.601889
126924  gdb_126925                  CCNc1cn(nn1)C       5.20035    0.814260    0.716170   4.0846   81.15 -0.1973  0.0105  0.2078  1604.3966  0.159964 -415.387034 -415.377658 -415.376714 -415.422043  33.236 -1766.437835 -1777.439950 -1788.108858 -1638.174995
126925  gdb_126926                    CCNc1cncnn1       5.16285    0.923410    0.791610   4.3960   80.57 -0.2250 -0.0578  0.1672  1421.0072  0.137297 -414.201931 -414.193485 -414.192541 -414.236055  30.230 -1650.626656 -1660.435250 -1669.918166 -1535.179433
126926  gdb_126927                    CCNc1cnncn1       5.25038    0.913820    0.786000   5.6594   80.11 -0.2242 -0.0462  0.1780  1426.8385  0.137644 -414.208761 -414.200334 -414.199390 -414.242977  30.100 -1654.912543 -1664.733059 -1674.215975 -1539.523050
126927  gdb_126928                    CCNc1cnnn1C       3.36739    1.037030    0.805960   5.7709   79.70 -0.2101  0.0201  0.2303  1427.2695  0.159973 -415.384638 -415.375280 -415.374335 -415.419508  33.207 -1764.934323 -1775.947734 -1786.616014 -1636.584260
126928  gdb_126929                    CCNc1cnnnn1       5.34755    0.914760    0.788850   7.4020   76.63 -0.2406 -0.0696  0.1710  1405.0068  0.124029 -430.202559 -430.194064 -430.193120 -430.236942  29.916 -1502.416561 -1511.305226 -1520.195146 -1393.509236
126929  gdb_126930                 CCNc1c[nH]nc1C       3.17617    1.012950    0.780570   2.4029   83.26 -0.1851  0.0378  0.2229  1484.0071  0.171729 -399.351161 -399.341515 -399.340571 -399.386113  35.025 -1892.531376 -1904.253244 -1915.515148 -1757.855394
126930  gdb_126931                 CCNc1c[nH]nc1N       3.28667    1.015570    0.785910   1.7833   79.68 -0.1777  0.0435  0.2212  1451.5272  0.161137 -415.399594 -415.390129 -415.389185 -415.434218  34.627 -1774.319348 -1785.265615 -1795.934523 -1645.814917
126931  gdb_126932                 CCNc1c[nH]nc1O       3.34101    1.011160    0.786510   1.8389   75.80 -0.1794  0.0386  0.2180  1434.2967  0.148439 -435.278553 -435.269212 -435.268267 -435.313134  33.858 -1710.635970 -1720.771495 -1730.846780 -1588.842120
126932  gdb_126933                    CCNc1conc1C       3.18561    1.009610    0.778910   4.1384   79.14 -0.2060  0.0064  0.2124  1470.4974  0.158901 -419.203392 -419.194066 -419.193122 -419.238078  33.705 -1812.075937 -1823.110055 -1833.778963 -1683.970602
126933  gdb_126934                    CCNc1conc1N       3.30259    1.013220    0.784950   3.9448   75.63 -0.2048  0.0152  0.2201  1436.4634  0.148611 -435.252930 -435.243970 -435.243026 -435.287086  33.029 -1694.557307 -1704.931913 -1715.007825 -1572.496766
126934  gdb_126935                    CCNc1conc1O       3.35969    1.008270    0.785020   3.0779   71.93 -0.2044  0.0097  0.2141  1420.3474  0.136026 -455.130742 -455.121981 -455.121037 -455.164787  32.090 -1630.154175 -1639.765103 -1649.248019 -1514.761545
126935  gdb_126936               CCNc1[nH]nc(n1)C       6.21924    0.791360    0.714200   3.8753   80.03 -0.2084  0.0442  0.2526  1616.7947  0.160446 -415.427447 -415.417958 -415.417014 -415.462305  33.844 -1791.797356 -1802.728563 -1813.397471 -1663.439763
126936  gdb_126937                  CCNc1nc(no1)C       6.47026    0.802590    0.727660   3.1185   77.05 -0.2265  0.0176  0.2441  1582.2100  0.147619 -435.288931 -435.279672 -435.278728 -435.323795  32.720 -1717.148258 -1727.335239 -1737.411151 -1595.531994
126937  gdb_126938               CCNc1[nH]nc(n1)N       6.31779    0.798260    0.718350   3.6036   76.31 -0.1899  0.0525  0.2424  1570.6213  0.149822 -431.478551 -431.469294 -431.468350 -431.512900  33.663 -1675.261405 -1685.449013 -1695.524925 -1552.961783
126938  gdb_126939                  CCNc1nc(no1)N       6.53478    0.811160    0.733000   3.0201   73.38 -0.2126  0.0302  0.2428  1534.6921  0.137166 -451.340883 -451.331947 -451.331003 -451.375153  32.388 -1601.144434 -1610.644921 -1620.127837 -1485.532804
126939  gdb_126940               CCNc1[nH]nc(n1)O       6.36709    0.798240    0.717960   4.9726   71.75 -0.2041  0.0451  0.2491  1542.7668  0.137574 -451.356420 -451.347500 -451.346556 -451.390507  32.286 -1610.894042 -1620.404568 -1629.887484 -1495.167577
126940  gdb_126941                  CCNc1nc(no1)O       6.56644    0.811220    0.732990   4.8418   68.94 -0.2263  0.0209  0.2472  1507.1684  0.124819 -471.216739 -471.208082 -471.207138 -471.250903  31.005 -1535.513895 -1544.300904 -1553.190824 -1426.573313
126941  gdb_126942                    CCNc1nccnn1       5.10167    0.955710    0.814430   2.5162   80.84 -0.2217 -0.0558  0.1659  1394.8764  0.137380 -414.209994 -414.201542 -414.200598 -414.244492  30.214 -1655.686262 -1665.491090 -1674.974006 -1540.473727
126942  gdb_126943                    CCNc1ncnn1C       3.38063    1.062010    0.822550   3.8823   79.08 -0.2108  0.0343  0.2451  1409.7268  0.160740 -415.417093 -415.407677 -415.406733 -415.452302  32.965 -1785.300128 -1796.277143 -1806.946051 -1657.162790
126943  gdb_126944                    CCNc1ncnnn1       4.24965    1.085420    0.930860   4.6620   75.59 -0.2386 -0.0714  0.1672  1250.5762  0.125553 -430.240861 -430.232671 -430.231727 -430.274670  29.227 -1526.451411 -1535.531466 -1544.421386 -1417.183896
126944  gdb_126945                  CCNc1ccn(n1)C       5.72561    0.790730    0.708490   1.3909   85.53 -0.1851  0.0354  0.2206  1641.5101  0.171945 -399.350414 -399.340814 -399.339870 -399.385930  34.182 -1892.062627 -1903.813360 -1915.075264 -1757.740560
126945  gdb_126946                  CCNc1ncn(n1)C       6.25145    0.801400    0.724570   1.8638   81.19 -0.1967  0.0227  0.2194  1599.4817  0.160889 -415.418200 -415.408888 -415.407944 -415.453164  32.877 -1785.994780 -1797.037056 -1807.705964 -1657.703703
126946  gdb_126947                  CCNc1cnn(n1)C       6.13011    0.790310    0.712740   1.2985   81.59 -0.1996  0.0108  0.2105  1615.8148  0.160465 -415.393980 -415.384548 -415.383604 -415.429484  32.975 -1770.796513 -1781.763487 -1792.432395 -1642.844290
126947  gdb_126948                  CCNc1nnn(n1)C       6.61457    0.803740    0.729640   2.2720   77.58 -0.2159 -0.0098  0.2061  1573.2172  0.148589 -431.439456 -431.430237 -431.429293 -431.474541  32.052 -1650.728940 -1660.940394 -1671.016306 -1528.891166
126948  gdb_126949           CCNc1[nH]c(=O)[nH]n1       6.45952    0.794780    0.715230   4.3491   71.93 -0.2008  0.0480  0.2488  1545.0870  0.137252 -451.370514 -451.361429 -451.360485 -451.404945  32.476 -1619.738153 -1629.145141 -1638.628057 -1504.227552
126949  gdb_126950              CCNc1n[nH]c(=O)o1       6.34642    0.814790    0.730350   4.1976   68.54 -0.2140  0.0386  0.2526  1506.9594  0.124735 -471.247700 -471.238845 -471.237901 -471.282084  31.187 -1554.942202 -1563.604963 -1572.494883 -1446.139671
126950  gdb_126951               CCNc1cc([nH]n1)C       4.87736    0.803530    0.703300   1.8443   84.53 -0.1856  0.0362  0.2218  1649.0824  0.171659 -399.358173 -399.348304 -399.347360 -399.394649  34.998 -1896.931469 -1908.513403 -1919.775307 -1763.211811
126951  gdb_126952               CCNc1nc([nH]n1)C       6.26227    0.791320    0.713780   1.7911   80.24 -0.1970  0.0292  0.2262  1619.0778  0.160414 -415.428888 -415.419299 -415.418355 -415.464667  33.765 -1792.701597 -1803.570053 -1814.238961 -1664.921939
126952  gdb_126953               CCNc1cc([nH]n1)N       4.98352    0.807140    0.706450   2.3662   80.82 -0.1800  0.0491  0.2291  1606.4979  0.160859 -415.403498 -415.393896 -415.392952 -415.438416  34.910 -1776.769143 -1787.629441 -1798.298349 -1648.449200
126953  gdb_126954               CCNc1nc([nH]n1)N       6.34268    0.798330    0.717840   2.6186   76.39 -0.1890  0.0456  0.2346  1572.8827  0.149746 -431.478751 -431.469494 -431.468550 -431.513049  33.691 -1675.386907 -1685.574515 -1695.650427 -1553.055282
126954  gdb_126955               CCNc1cc([nH]n1)O       5.07022    0.805030    0.705650   2.3682   76.06 -0.1859  0.0543  0.2402  1579.5159  0.148378 -435.281865 -435.272543 -435.271599 -435.316475  33.874 -1712.714279 -1722.861728 -1732.937640 -1590.938628
126955  gdb_126956               CCNc1nc([nH]n1)O       6.42944    0.797840    0.717840   1.0818   71.70 -0.1973  0.0484  0.2457  1544.5698  0.137567 -451.358862 -451.349983 -451.349039 -451.392882  32.270 -1612.426419 -1621.962673 -1631.445589 -1496.657911
126956  gdb_126957               CCNc1c(c[nH]n1)C       3.07125    1.050770    0.795970   1.4943   83.48 -0.1868  0.0417  0.2285  1466.3720  0.171820 -399.355923 -399.346239 -399.345294 -399.390854  35.083 -1895.519574 -1907.217597 -1918.478873 -1760.830415
126957  gdb_126958               CCNc1c(c[nH]n1)N       3.15197    1.055650    0.802030   2.1063   80.06 -0.1777  0.0439  0.2216  1433.1360  0.160883 -415.398853 -415.389202 -415.388258 -415.433875  34.842 -1773.854364 -1784.683914 -1795.352822 -1645.599682
126958  gdb_126959               CCNc1c(n[nH]n1)C       3.22940    1.034600    0.796700   1.5249   79.44 -0.2004  0.0155  0.2159  1448.1445  0.160273 -415.400610 -415.391086 -415.390141 -415.435557  33.898 -1774.956897 -1785.866141 -1796.534422 -1646.655152
126959  gdb_126960               CCNc1c(n[nH]n1)N       3.33548    1.037710    0.802060   1.1973   76.04 -0.1899  0.0198  0.2097  1415.4599  0.149464 -431.447725 -431.438276 -431.437331 -431.482572  33.592 -1655.917812 -1665.984939 -1676.060224 -1533.930690
126960  gdb_126961               CCNc1c(n[nH]n1)O       3.39805    1.032080    0.801550   0.7220   72.31 -0.1933  0.0140  0.2073  1398.7931  0.136800 -451.325393 -451.316124 -451.315180 -451.360046  32.797 -1591.424320 -1600.715846 -1610.198762 -1476.053025
126961  gdb_126962                CCNC1=NOC(=N)N1       6.47157    0.801570    0.721450   4.8959   73.94 -0.2117  0.0359  0.2476  1546.1311  0.136455 -451.321309 -451.312412 -451.311468 -451.355431  32.354 -1588.861573 -1598.386532 -1607.869448 -1473.157071
126962  gdb_126963                CCNC1=NOC(=N)O1       6.37211    0.821440    0.736270   4.2132   70.18 -0.2290  0.0297  0.2587  1507.9745  0.124000 -471.196294 -471.187665 -471.186721 -471.230402  30.878 -1522.684474 -1531.489053 -1540.378973 -1413.708751
126963  gdb_126964              CCNc1[nH]c(=O)on1       6.58212    0.798410    0.720010   6.6684   68.42 -0.2326  0.0272  0.2599  1522.5411  0.124629 -471.228132 -471.219489 -471.218544 -471.262092  31.039 -1542.663106 -1551.458899 -1560.348192 -1433.594511
126964  gdb_126965                 CCNc1noc(=O)o1       6.47560    0.818060    0.734990   5.9083   64.93 -0.2466  0.0214  0.2680  1485.1807  0.112090 -491.103858 -491.095429 -491.094484 -491.137865  29.706 -1476.950991 -1484.992518 -1493.288815 -1374.649453
126965  gdb_126966                  CCNc1cc(on1)C       5.07826    0.800810    0.705290   3.2437   80.93 -0.2123  0.0099  0.2223  1629.8776  0.158913 -419.213736 -419.204275 -419.203331 -419.248991  33.683 -1818.566890 -1829.516295 -1840.185203 -1690.818608
126966  gdb_126967                  CCNc1nc(on1)C       6.46454    0.791480    0.716070   1.7282   76.47 -0.2222 -0.0001  0.2221  1599.5220  0.147407 -435.286421 -435.277056 -435.276112 -435.321725  32.730 -1715.573210 -1725.693676 -1735.769588 -1594.233050
126967  gdb_126968                  CCNc1cc(on1)N       5.21408    0.806090    0.709440   3.3307   77.52 -0.2009  0.0314  0.2323  1584.7466  0.148192 -435.263732 -435.254575 -435.253631 -435.298237  33.579 -1701.335659 -1711.586646 -1721.662558 -1579.494119
126968  gdb_126969                  CCNc1nc(on1)N       6.57772    0.800160    0.721780   2.4932   72.91 -0.2123  0.0282  0.2405  1550.3469  0.136982 -451.340998 -451.332074 -451.331130 -451.375093  32.521 -1601.216598 -1610.724614 -1620.207530 -1485.495153
126969  gdb_126970                  CCNc1c(con1)C       3.08197    1.047210    0.794610   3.4900   79.43 -0.2160  0.0135  0.2295  1452.4186  0.159108 -419.209664 -419.200323 -419.199379 -419.244302  33.730 -1816.011674 -1827.036379 -1837.705287 -1687.876218
126970  gdb_126971                  CCNc1c(con1)N       3.16868    1.053320    0.801400   3.7387   76.13 -0.2083  0.0167  0.2249  1417.7045  0.148418 -435.252651 -435.243531 -435.242587 -435.287038  33.259 -1694.382232 -1704.656436 -1714.732348 -1572.466645
126971  gdb_126972                  CCNc1c(non1)C       3.22620    1.031340    0.794440   4.9452   75.70 -0.2306 -0.0196  0.2109  1435.9291  0.146927 -435.237630 -435.228403 -435.227459 -435.272260  32.917 -1684.956419 -1695.163480 -1705.239392 -1563.193317
126972  gdb_126973                  CCNc1c(non1)N       3.33928    1.036240    0.800970   4.9807   72.39 -0.2249 -0.0124  0.2125  1401.2250  0.136536 -451.285875 -451.277007 -451.276063 -451.320021  32.265 -1566.626419 -1576.169576 -1585.652492 -1450.936977
126973  gdb_126974                    CCNCc1ncno1       6.00362    0.719160    0.657920   2.2415   74.65 -0.2343 -0.0239  0.2103  1688.6078  0.148319 -435.259566 -435.250731 -435.249786 -435.294670  30.838 -1698.721456 -1709.174501 -1719.249786 -1577.255794
126974  gdb_126975                 CCNCc1nc[nH]n1       3.76602    0.884320    0.816230   3.3784   77.53 -0.2133  0.0068  0.2201  1472.5097  0.161771 -415.405156 -415.396214 -415.395270 -415.440590  31.852 -1777.809553 -1789.084007 -1799.752915 -1649.813405
126975  gdb_126976                    CCNCc1ncon1       5.98366    0.718670    0.650780   1.1889   74.53 -0.2266 -0.0235  0.2031  1697.5851  0.148165 -435.257489 -435.248640 -435.247696 -435.292461  30.961 -1697.418120 -1707.862380 -1717.938292 -1575.869627
126976  gdb_126977                    CCNCc1nnon1       5.39935    0.704720    0.681980   3.3206   71.78 -0.2430 -0.0690  0.1740  1663.6008  0.135307 -451.260685 -451.251865 -451.250921 -451.295887  30.565 -1550.819468 -1560.392745 -1569.875661 -1435.792675
126977  gdb_126978               CCOc1c(cn[nH]1)C       2.57683    1.327120    1.007140   2.7880   77.96 -0.2202  0.0313  0.2515  1236.9232  0.159417 -419.225187 -419.215789 -419.214844 -419.260371  33.535 -1825.752496 -1836.741433 -1847.409714 -1697.959660
126978  gdb_126979                  CCOc1c(cno1)C       3.10339    1.111260    0.831000   2.7091   76.60 -0.2174  0.0125  0.2299  1388.9882  0.146321 -439.085802 -439.076428 -439.075483 -439.121371  32.534 -1750.558092 -1760.673537 -1770.748822 -1629.744412
126979  gdb_126980               CCOc1c(nn[nH]1)C       2.64552    1.318190    1.010100   4.7650   74.35 -0.2351  0.0066  0.2417  1217.5411  0.147081 -435.262416 -435.253086 -435.252141 -435.298124  32.596 -1700.509857 -1710.652285 -1720.727569 -1579.423210
126980  gdb_126981                  CCOc1c(nno1)C       3.25785    1.089520    0.829170   4.2430   73.72 -0.2301 -0.0186  0.2115  1373.3259  0.133349 -455.129996 -455.120531 -455.119586 -455.165540  32.491 -1629.686054 -1638.855215 -1648.337504 -1515.234060
126981  gdb_126982                 CCOc1cn[nH]c1C       3.15504    1.062310    0.806780   1.6830   79.80 -0.1999  0.0267  0.2266  1430.5916  0.159409 -419.226754 -419.217230 -419.216285 -419.262196  33.610 -1826.735802 -1837.645674 -1848.313954 -1699.104864
126982  gdb_126983               CCOc1c([nH]nn1)C       3.20755    1.086890    0.824350   3.2562   76.40 -0.2134  0.0034  0.2168  1394.5321  0.147438 -435.270628 -435.261306 -435.260362 -435.305856  32.515 -1705.662961 -1715.810409 -1725.886321 -1584.275110
126983  gdb_126984                    CCOc1cnoc1C       3.23217    1.050460    0.804800   3.4404   76.47 -0.2176 -0.0053  0.2123  1418.3839  0.146181 -439.078566 -439.069251 -439.068306 -439.113903  32.530 -1746.017437 -1756.169905 -1766.245190 -1625.058175
126984  gdb_126985                  CCOc1c(onn1)C       3.28686    1.074340    0.822170   3.4034   73.31 -0.2291 -0.0327  0.1964  1382.6684  0.133877 -455.126483 -455.117266 -455.116321 -455.161730  31.855 -1627.481615 -1636.806398 -1646.288687 -1512.843250
126985  gdb_126986               CCOc1c(cn[nH]1)N       3.23085    1.113780    0.858630   2.3300   75.42 -0.2011  0.0379  0.2391  1344.7031  0.148611 -435.269389 -435.260044 -435.259100 -435.304676  33.279 -1704.885477 -1715.018493 -1725.094405 -1583.534649
126986  gdb_126987                  CCOc1c(cno1)N       3.18647    1.108460    0.833170   3.4026   73.11 -0.1998  0.0120  0.2118  1360.7051  0.135448 -455.125734 -455.116531 -455.115587 -455.160853  32.281 -1627.011610 -1636.345179 -1645.828095 -1512.292925
126987  gdb_126988               CCOc1c(nn[nH]1)N       2.72755    1.327650    1.014480   4.9949   71.30 -0.2030  0.0077  0.2107  1187.4715  0.136529 -451.307159 -451.298208 -451.297263 -451.341553  32.309 -1579.982321 -1589.473394 -1598.955683 -1464.448501
126988  gdb_126989                  CCOc1c(nno1)N       3.33722    1.086390    0.831790   3.0950   70.21 -0.2310 -0.0192  0.2118  1348.0385  0.122168 -471.172258 -471.162885 -471.161941 -471.207258  32.414 -1507.601668 -1515.939380 -1524.829300 -1399.185683
126989  gdb_126990                 CCOc1cn[nH]c1N       3.24664    1.060290    0.809930   2.3846   75.79 -0.1928  0.0332  0.2261  1401.8832  0.148599 -435.270710 -435.261363 -435.260419 -435.305666  33.274 -1705.714417 -1715.846177 -1725.922089 -1584.155883
126990  gdb_126991               CCOc1c([nH]nn1)N       3.30111    1.084200    0.827090   3.5349   72.48 -0.2051  0.0089  0.2140  1366.0784  0.136598 -451.313544 -451.304389 -451.303445 -451.348392  32.204 -1583.988966 -1593.352028 -1602.834944 -1468.740035
126991  gdb_126992                    CCOc1cnoc1N       3.29327    1.061660    0.839880   3.5772   72.43 -0.2076  0.0100  0.2176  1360.2726  0.135298 -455.126118 -455.117087 -455.116143 -455.160904  32.355 -1627.252574 -1636.694074 -1646.176990 -1512.324928
126992  gdb_126993                  CCOc1c(onn1)N       3.39936    1.074530    0.825520   4.2552   70.45 -0.2029 -0.0174  0.1855  1352.0168  0.122776 -471.173823 -471.164761 -471.163817 -471.208905  32.086 -1508.583719 -1517.116587 -1526.006507 -1400.219190
126993  gdb_126994               CCOc1c(cn[nH]1)O       2.76750    1.331000    1.003460   3.7135   70.77 -0.2077  0.0265  0.2342  1188.6174  0.136058 -455.144353 -455.135427 -455.134482 -455.178730  32.336 -1638.695200 -1648.202589 -1657.684878 -1523.510903
126994  gdb_126995                  CCOc1c(nno1)O       3.44861    1.081460    0.831880   2.9880   66.79 -0.2165 -0.0253  0.1912  1327.8468  0.110275 -491.046851 -491.037996 -491.037052 -491.081342  30.904 -1441.178585 -1448.952794 -1457.249718 -1339.180762
126995  gdb_126996                 CCOc1cn[nH]c1O       3.28150    1.065410    0.833440   2.4997   71.30 -0.2041  0.0369  0.2410  1362.0047  0.136009 -455.147705 -455.138655 -455.137711 -455.183010  32.279 -1640.798611 -1650.228188 -1659.711104 -1526.196642
126996  gdb_126997               CCOc1c([nH]nn1)O       3.37306    1.080100    0.826580   3.1565   68.42 -0.2056  0.0107  0.2162  1346.4192  0.124014 -471.189321 -471.180451 -471.179507 -471.223852  31.383 -1518.308854 -1526.962203 -1535.852123 -1409.598567
126997  gdb_126998               CCOc1cc(n[nH]1)C       5.05613    0.827430    0.720680   3.0785   79.77 -0.2096  0.0464  0.2560  1594.7591  0.159213 -419.233989 -419.224515 -419.223571 -419.268927  33.861 -1831.275830 -1842.217077 -1852.885985 -1703.328627
126998  gdb_126999                  CCOc1cc(no1)C       6.72398    0.802410    0.726630   2.2122   77.33 -0.2229  0.0176  0.2405  1580.2363  0.146256 -439.090599 -439.081385 -439.080441 -439.125414  32.654 -1753.568253 -1763.784099 -1773.860011 -1632.281431
126999  gdb_127000               CCOc1cc(n[nH]1)N       3.75980    0.984580    0.831550   2.8998   75.35 -0.1919  0.0556  0.2475  1395.7885  0.148692 -435.280832 -435.271692 -435.270748 -435.315042  33.631 -1712.066063 -1722.327717 -1732.403629 -1590.039408
127000  gdb_127001                  CCOc1cc(no1)N       6.81421    0.809450    0.730780   2.1384   73.71 -0.2163  0.0291  0.2454  1533.9762  0.135734 -455.140278 -455.131377 -455.130433 -455.174545  32.310 -1636.138101 -1645.661178 -1655.144094 -1520.884778
127001  gdb_127002               CCOc1cc(n[nH]1)O       5.25333    0.831880    0.724700   2.6549   71.81 -0.2061  0.0491  0.2553  1524.2608  0.136157 -455.163336 -455.154364 -455.153420 -455.197574  32.461 -1650.607204 -1660.085727 -1669.568643 -1535.335683
127002  gdb_127003                  CCOc1cc(no1)O       6.91283    0.808830    0.730740   1.8908   69.45 -0.2266  0.0213  0.2479  1505.8713  0.123494 -475.019164 -475.010610 -475.009666 -475.053183  30.861 -1572.408915 -1581.261184 -1590.151104 -1463.737534
127003  gdb_127004                    CCOc1ccnn1C       2.97823    1.227350    0.946310   3.1311   78.82 -0.2088  0.0419  0.2506  1281.7241  0.159644 -419.224079 -419.214777 -419.213833 -419.259360  32.923 -1825.057216 -1836.106394 -1846.775302 -1697.325249
127004  gdb_127005                  CCOc1cnn(c1)C       6.40636    0.787070    0.710400   1.1450   80.99 -0.2031  0.0253  0.2284  1616.4916  0.159304 -419.218909 -419.209491 -419.208547 -419.254455  33.027 -1821.812994 -1832.789382 -1843.458290 -1694.247317
127005  gdb_127006                  CCOc1cn(nn1)C       6.83831    0.805150    0.730240   2.8987   77.25 -0.2180  0.0035  0.2215  1568.5914  0.147467 -435.264027 -435.254877 -435.253932 -435.298846  32.041 -1701.520774 -1711.776154 -1721.851438 -1579.876272
127006  gdb_127007                    CCOc1cncnn1       5.24348    0.973120    0.829290   2.4838   74.90 -0.2366 -0.0676  0.1690  1353.2160  0.125057 -434.079192 -434.071206 -434.070262 -434.112427  28.720 -1585.877768 -1595.086462 -1603.976382 -1476.610253
127007  gdb_127008                    CCOc1cnncn1       5.39299    0.955860    0.820270   4.2570   74.62 -0.2378 -0.0565  0.1813  1362.2618  0.125264 -434.084660 -434.076682 -434.075738 -434.117950  28.614 -1589.308987 -1598.522702 -1607.412622 -1480.075985
127008  gdb_127009                    CCOc1cnnn1C       3.01216    1.226520    0.945110   5.0183   74.88 -0.2261  0.0175  0.2437  1264.6202  0.147583 -435.259932 -435.250796 -435.249852 -435.294870  31.985 -1698.951125 -1709.215289 -1719.291201 -1577.381296
127009  gdb_127010                    CCOc1cnnnn1       5.41493    0.964170    0.826900   5.3541   71.13 -0.2562 -0.0820  0.1743  1337.2753  0.111615 -450.076847 -450.068786 -450.067842 -450.110268  28.512 -1435.802088 -1444.074539 -1452.371463 -1333.028664
127010  gdb_127011                 CCOc1c[nH]nc1C       3.18958    1.062150    0.808880   2.9535   79.24 -0.2041  0.0330  0.2371  1427.0405  0.159152 -419.227857 -419.218356 -419.217412 -419.262843  33.915 -1827.427945 -1838.352249 -1849.021157 -1699.510863
127011  gdb_127012                 CCOc1c[nH]nc1N       3.30902    1.062130    0.813060   2.7497   75.75 -0.1846  0.0401  0.2247  1396.5704  0.148255 -435.274900 -435.265486 -435.264542 -435.309493  33.932 -1708.343679 -1718.433397 -1728.509309 -1586.557360
127012  gdb_127013                 CCOc1c[nH]nc1O       3.36651    1.055160    0.811550   2.8209   71.83 -0.1974  0.0333  0.2307  1382.4805  0.135918 -455.152183 -455.143109 -455.142165 -455.186459  32.656 -1643.608596 -1653.023113 -1662.506029 -1528.360920
127013  gdb_127014                    CCOc1conc1C       3.19538    1.059740    0.807870   3.8010   75.19 -0.2273  0.0012  0.2285  1412.5431  0.146332 -439.079304 -439.070146 -439.069201 -439.113919  32.573 -1746.480539 -1756.731526 -1766.806810 -1625.068215
127014  gdb_127015                    CCOc1conc1N       3.32108    1.061400    0.813220   4.0601   71.75 -0.2174  0.0125  0.2299  1380.1866  0.135750 -455.127887 -455.119016 -455.118072 -455.161961  32.327 -1628.362637 -1637.904539 -1647.387455 -1512.988205
127015  gdb_127016                    CCOc1conc1O       3.37815    1.053810    0.811440   2.7136   67.99 -0.2283  0.0037  0.2320  1367.0844  0.123492 -475.003513 -474.995000 -474.994056 -475.037299  30.856 -1562.587771 -1571.465769 -1580.355689 -1453.770181
127016  gdb_127017                  CCOc1nc(no1)C       6.64638    0.834610    0.751960   1.9629   72.38 -0.2546  0.0058  0.2603  1520.9468  0.135029 -455.160048 -455.151096 -455.150151 -455.194514  31.328 -1648.543954 -1658.035028 -1667.517316 -1533.415505
127017  gdb_127018               CCOc1[nH]nc(n1)N       4.87209    0.892670    0.762230   2.1455   71.57 -0.2004  0.0471  0.2475  1472.3987  0.137390 -451.357211 -451.348225 -451.347281 -451.391513  32.356 -1611.390401 -1620.859512 -1630.342428 -1495.798851
127018  gdb_127019                  CCOc1nc(no1)N       6.71598    0.844490    0.757760   1.5468   68.79 -0.2297  0.0190  0.2487  1473.3695  0.124551 -471.212514 -471.203881 -471.202936 -471.246421  31.019 -1532.862670 -1541.664739 -1550.554031 -1423.760818
127019  gdb_127020                  CCOc1nc(no1)O       6.76612    0.843510    0.757140   3.3407   64.46 -0.2497  0.0082  0.2579  1447.5327  0.112257 -491.087936 -491.079603 -491.078659 -491.121691  29.563 -1466.959792 -1475.061561 -1483.358485 -1364.500123
127020  gdb_127021                    CCOc1nccnn1       5.18446    0.999680    0.846930   0.6993   75.16 -0.2352 -0.0689  0.1662  1334.9069  0.125100 -434.082248 -434.074305 -434.073361 -434.115414  28.619 -1587.795435 -1597.031113 -1605.921033 -1478.484623
127021  gdb_127022                    CCOc1ncnn1C       3.40123    1.116840    0.854280   2.9301   74.95 -0.2299  0.0293  0.2592  1352.1299  0.148375 -435.296425 -435.287201 -435.286257 -435.331756  31.673 -1721.850811 -1732.059754 -1742.135666 -1600.527593
127022  gdb_127023                    CCOc1ncnnn1       5.39637    0.994650    0.848760   2.8936   70.60 -0.2519 -0.0862  0.1657  1312.5299  0.112718 -450.110337 -450.102398 -450.101453 -450.143633  27.971 -1456.817364 -1465.166372 -1473.462668 -1353.965502
127023  gdb_127024                  CCOc1ccn(n1)C       4.39812    0.907570    0.763100   1.8203   80.60 -0.2070  0.0321  0.2391  1517.9618  0.159361 -419.229432 -419.220063 -419.219119 -419.264721  33.049 -1828.416271 -1839.423407 -1850.092315 -1700.689325
127024  gdb_127025                  CCOc1ncn(n1)C       6.36920    0.835620    0.749100   2.4640   76.43 -0.2228  0.0149  0.2377  1536.6427  0.148309 -435.293885 -435.284816 -435.283872 -435.328583  31.644 -1720.256938 -1730.563145 -1740.639057 -1598.536507
127025  gdb_127026                  CCOc1cnn(n1)C       4.71484    0.896690    0.764240   1.5227   76.75 -0.2221  0.0062  0.2283  1499.5522  0.147915 -435.271518 -435.262324 -435.261379 -435.306823  31.787 -1706.221444 -1716.449213 -1726.524498 -1584.881911
127026  gdb_127027                  CCOc1nnn(n1)C       6.73282    0.837690    0.755600   0.9855   72.96 -0.2468 -0.0184  0.2285  1510.0190  0.136139 -451.314050 -451.305135 -451.304191 -451.348632  30.710 -1584.306485 -1593.820149 -1603.303065 -1468.890637
127027  gdb_127028                CCOC1=NNC(=N)N1       6.32748    0.831850    0.742770   2.8160   73.23 -0.1925  0.0510  0.2435  1507.4713  0.136815 -451.337928 -451.329027 -451.328083 -451.372070  32.342 -1599.290145 -1608.812594 -1618.295510 -1483.598193
127028  gdb_127029           CCOc1[nH]c(=O)[nH]n1       6.51334    0.826190    0.739980   3.9205   67.74 -0.2122  0.0495  0.2617  1485.0308  0.124760 -471.249088 -471.240215 -471.239271 -471.283486  31.228 -1555.813184 -1564.464651 -1573.354571 -1447.019439
127029  gdb_127030               CCOc1cc([nH]n1)C       6.50747    0.789800    0.713730   1.9974   80.37 -0.2091  0.0331  0.2422  1617.3224  0.159064 -419.237527 -419.227874 -419.226930 -419.273626  33.920 -1833.495957 -1844.324880 -1854.993788 -1706.277292
127030  gdb_127031               CCOc1nc([nH]n1)C       6.39828    0.823880    0.739990   2.8957   75.82 -0.2253  0.0220  0.2472  1554.4515  0.147945 -435.304448 -435.295145 -435.294201 -435.339930  32.398 -1726.885315 -1737.044686 -1747.120598 -1605.656852
127031  gdb_127032               CCOc1cc([nH]n1)N       6.61298    0.794850    0.716840   2.5742   76.69 -0.1993  0.0460  0.2453  1572.5579  0.148313 -435.283124 -435.273767 -435.272822 -435.317588  33.813 -1713.504313 -1723.629799 -1733.705083 -1591.637045
127032  gdb_127033               CCOc1nc([nH]n1)N       6.47630    0.831600    0.744530   3.1872   72.07 -0.2104  0.0393  0.2497  1508.6523  0.137285 -451.354658 -451.345685 -451.344741 -451.388679  32.345 -1609.788371 -1619.265639 -1628.748555 -1494.020490
127033  gdb_127034               CCOc1c(c[nH]n1)C       3.08514    1.104160    0.825660   1.4247   79.28 -0.2075  0.0364  0.2440  1408.7459  0.159289 -419.234918 -419.225368 -419.224423 -419.270014  33.896 -1831.858786 -1842.752342 -1853.420623 -1704.010730
127034  gdb_127035               CCOc1c(c[nH]n1)N       3.17853    1.106810    0.830640   1.4893   75.89 -0.1845  0.0378  0.2222  1376.2876  0.148259 -435.276830 -435.267291 -435.266347 -435.311728  33.910 -1709.554772 -1719.566050 -1729.641962 -1587.959843
127035  gdb_127036               CCOc1c(c[nH]n1)O       3.23171    1.102350    0.830500   0.8434   71.76 -0.1972  0.0343  0.2315  1356.9773  0.135868 -455.154182 -455.144985 -455.144041 -455.188699  32.851 -1644.862986 -1654.200320 -1663.683236 -1529.766541
127036  gdb_127037               CCOc1c(n[nH]n1)C       3.24155    1.086850    0.826510   1.1311   75.29 -0.2222  0.0095  0.2317  1390.6321  0.147697 -435.278245 -435.268857 -435.267913 -435.313423  32.700 -1710.442697 -1720.548729 -1730.624641 -1589.023470
127037  gdb_127038               CCOc1c(n[nH]n1)N       3.36105    1.087300    0.830900   1.3762   72.05 -0.1975  0.0154  0.2129  1359.5269  0.136671 -451.324369 -451.315019 -451.314075 -451.359134  32.789 -1590.781751 -1600.022448 -1609.505364 -1475.480737
127038  gdb_127039               CCOc1c(n[nH]n1)O       3.42587    1.079370    0.829280   0.9747   68.16 -0.2116  0.0086  0.2202  1345.1335  0.124201 -471.200280 -471.191199 -471.190255 -471.234919  31.577 -1525.185725 -1533.706670 -1542.596590 -1416.543209
127039  gdb_127040                CCOC1=NOC(=N)O1       6.50562    0.855710    0.763490   3.7404   66.04 -0.2451  0.0219  0.2670  1445.8059  0.111621 -491.069334 -491.061042 -491.060098 -491.103113  29.397 -1455.286870 -1463.414366 -1471.711290 -1352.842261
127040  gdb_127041              CCOc1[nH]c(=O)on1       6.65646    0.829970    0.744850   5.7686   64.40 -0.2472  0.0237  0.2709  1462.7031  0.112213 -491.105562 -491.097183 -491.096239 -491.139401  29.692 -1478.020266 -1486.093169 -1494.390093 -1375.613307
127041  gdb_127042                 CCOc1noc(=O)o1       6.61748    0.852010    0.762050   5.1896   60.88 -0.2710  0.0122  0.2832  1423.5425  0.099757 -510.976747 -510.968673 -510.967728 -511.010388  28.184 -1409.458633 -1416.834373 -1424.537674 -1313.664991
127042  gdb_127043                  CCOc1cc(on1)C       6.70282    0.792980    0.718630   1.7842   76.88 -0.2413  0.0062  0.2475  1593.2786  0.146405 -439.092188 -439.083010 -439.082066 -439.126877  32.515 -1754.565365 -1764.803802 -1774.879714 -1633.199477
127043  gdb_127044                  CCOc1nc(on1)C       6.61329    0.824400    0.743230   0.3250   72.16 -0.2550 -0.0093  0.2457  1534.1267  0.134980 -455.160181 -455.151138 -455.150194 -455.195123  31.269 -1648.627413 -1658.061383 -1667.544299 -1533.797658
127044  gdb_127045                  CCOc1cc(on1)N       6.82663    0.799950    0.722980   2.4544   73.53 -0.2139  0.0286  0.2425  1545.9444  0.135676 -455.142297 -455.133413 -455.132468 -455.176275  32.432 -1637.405042 -1646.938786 -1656.421075 -1521.970369
127045  gdb_127046                  CCOc1nc(on1)N       6.72756    0.834140    0.749400   1.6821   68.68 -0.2341  0.0199  0.2540  1485.2332  0.124545 -471.215260 -471.206646 -471.205702 -471.249000  31.106 -1534.585810 -1543.399801 -1552.289721 -1425.379163
127046  gdb_127047                  CCOc1c(con1)C       3.09593    1.101340    0.824870   2.1620   75.32 -0.2444  0.0069  0.2513  1394.0147  0.146648 -439.087113 -439.077959 -439.077015 -439.121763  32.427 -1751.380757 -1761.634254 -1771.710166 -1629.990396
127047  gdb_127048                  CCOc1c(con1)N       3.19627    1.106230    0.831200   2.9185   72.11 -0.2087  0.0112  0.2199  1359.7181  0.135779 -455.129152 -455.120175 -455.119231 -455.163394  32.328 -1629.156436 -1638.631822 -1648.114738 -1513.887425
127048  gdb_127049                  CCOc1c(non1)C       3.23684    1.084560    0.824900   3.8605   71.64 -0.2597 -0.0269  0.2329  1377.4539  0.134409 -455.113826 -455.104799 -455.103855 -455.148406  31.629 -1619.539233 -1628.983244 -1638.466160 -1504.482320
127049  gdb_127050                  CCOc1c(non1)N       3.36185    1.087540    0.830900   4.5128   68.41 -0.2341 -0.0160  0.2180  1344.0581  0.123760 -471.161707 -471.152969 -471.152025 -471.195687  31.464 -1500.980820 -1509.717001 -1518.606921 -1391.924776
127050  gdb_127051                 CCOCc1ccn[nH]1       5.33389    0.771400    0.686810   3.6165   79.02 -0.2303  0.0284  0.2587  1641.4896  0.160342 -419.222809 -419.213731 -419.212787 -419.258243  32.041 -1824.260279 -1835.450020 -1846.118928 -1696.624321
127051  gdb_127052                    CCOCc1ccno1       5.93028    0.733300    0.660700   3.3368   75.44 -0.2513 -0.0069  0.2444  1672.7904  0.146776 -439.073007 -439.063991 -439.063046 -439.108745  31.238 -1742.529115 -1752.869208 -1762.944492 -1621.821483
127052  gdb_127053                 CCOCc1cnn[nH]1       5.83468    0.732870    0.659150   5.6725   75.12 -0.2496  0.0020  0.2515  1669.4883  0.147853 -435.255438 -435.246377 -435.245432 -435.291653  31.238 -1696.131099 -1706.442327 -1716.517612 -1575.362600
127053  gdb_127054                    CCOCc1cnno1       5.92720    0.737650    0.664200   4.7483   72.07 -0.2677 -0.0351  0.2326  1642.6230  0.134172 -455.114940 -455.105950 -455.105006 -455.150352  30.893 -1620.238278 -1629.705506 -1639.188422 -1505.703453
127054  gdb_127055                 CCOCc1c[nH]nc1       5.62812    0.730780    0.654740   2.1152   78.42 -0.2311  0.0291  0.2602  1698.1915  0.160141 -419.219646 -419.210467 -419.209523 -419.255793  32.202 -1822.275468 -1833.401830 -1844.070738 -1695.086924
127055  gdb_127056                 CCOCc1c[nH]nn1       5.79631    0.740420    0.664750   3.6674   74.76 -0.2477  0.0034  0.2511  1659.3462  0.147936 -435.258452 -435.249437 -435.248493 -435.294253  31.255 -1698.022411 -1708.362505 -1718.438417 -1576.994123
127056  gdb_127057                    CCOCc1cnoc1       5.64012    0.729340    0.653750   3.9993   74.66 -0.2526 -0.0067  0.2459  1681.8279  0.146991 -439.069580 -439.060612 -439.059668 -439.105081  31.135 -1740.378641 -1750.748855 -1760.824767 -1619.522290
127057  gdb_127058                    CCOCc1conn1       5.75907    0.739100    0.663200   4.1298   71.25 -0.2653 -0.0361  0.2292  1643.9476  0.134420 -455.113235 -455.104313 -455.103369 -455.148669  30.672 -1619.168375 -1628.678274 -1638.161190 -1504.647355
127058  gdb_127059                 CCOCc1[nH]ncn1       5.55812    0.782660    0.695020   3.8068   74.21 -0.2537  0.0176  0.2714  1602.6724  0.148898 -435.287576 -435.278645 -435.277701 -435.323133  30.832 -1716.297983 -1726.690787 -1736.766699 -1595.116583
127059  gdb_127060                    CCOCc1ncno1       5.50998    0.763370    0.708450   2.6126   71.40 -0.2723 -0.0294  0.2429  1595.0837  0.135465 -455.135341 -455.126551 -455.125607 -455.170790  29.980 -1633.040089 -1642.632819 -1652.115735 -1518.528482
127060  gdb_127061                 CCOCc1cc[nH]n1       5.47055    0.734640    0.673870   1.3954   79.07 -0.2399  0.0253  0.2652  1682.5105  0.160055 -419.221690 -419.212586 -419.211642 -419.257165  32.284 -1823.558097 -1834.731522 -1845.400430 -1695.947867
127061  gdb_127062                 CCOCc1nc[nH]n1       5.31827    0.738790    0.710190   2.1507   75.04 -0.2490  0.0075  0.2564  1631.8376  0.148670 -435.282666 -435.273760 -435.272816 -435.318022  30.945 -1713.216914 -1723.625406 -1733.701318 -1591.909384
127062  gdb_127063                 CCOCc1cn[nH]n1       5.66577    0.743920    0.671180   1.3143   74.58 -0.2540 -0.0015  0.2526  1652.2272  0.148620 -435.263289 -435.254317 -435.253373 -435.299170  30.989 -1701.057672 -1711.424748 -1721.500660 -1580.079585
127063  gdb_127064                    CCOCc1ccon1       5.54005    0.734020    0.672310   2.7142   75.05 -0.2604 -0.0086  0.2518  1662.4721  0.146964 -439.072031 -439.063123 -439.062179 -439.107305  31.207 -1741.916666 -1752.324530 -1762.400442 -1620.917870
127064  gdb_127065                    CCOCc1ncon1       4.31918    0.873790    0.786470   2.0616   70.39 -0.2620 -0.0305  0.2315  1455.4508  0.135834 -455.134335 -455.125698 -455.124754 -455.169268  29.984 -1632.408815 -1642.097554 -1651.580470 -1517.573413
127065  gdb_127066                    CCOCc1cnon1       5.56299    0.741990    0.672880   4.3164   71.10 -0.2748 -0.0430  0.2318  1634.1264  0.134819 -455.096210 -455.087381 -455.086437 -455.131693  30.317 -1608.485035 -1618.053292 -1627.536208 -1493.994763
127066  gdb_127067                    CCOCc1nnon1       4.21550    0.879440    0.797380   2.3907   67.35 -0.2775 -0.0759  0.2016  1429.1812  0.122701 -471.137508 -471.128867 -471.127923 -471.172591  29.661 -1485.795730 -1494.592779 -1503.482699 -1377.431828
127067  gdb_127068               Cc1cn[nH]c1N(C)C       2.47088    1.483600    1.009750   3.2359   83.10 -0.1931  0.0393  0.2324  1223.1930  0.171599 -399.340036 -399.330515 -399.329571 -399.374405  34.758 -1885.550338 -1897.350645 -1908.612549 -1750.508519
127068  gdb_127069                  Cc1cnoc1N(C)C       2.46967    1.548120    0.991820   3.8129   80.81 -0.1976  0.0150  0.2126  1208.4702  0.158741 -419.198253 -419.188852 -419.187908 -419.232815  33.689 -1808.851168 -1819.838223 -1830.507131 -1680.668022
127069  gdb_127070             Cc1c([nH]nn1)N(C)C       2.55404    1.489450    0.999410   5.4652   79.70 -0.2025  0.0190  0.2216  1204.9719  0.159513 -415.378890 -415.369550 -415.368606 -415.413166  33.791 -1761.327402 -1772.352107 -1783.021015 -1632.604598
127070  gdb_127071                Cc1c(onn1)N(C)C       2.55716    1.536400    0.983410   5.2797   77.88 -0.2081 -0.0088  0.1993  1192.1862  0.146051 -435.244417 -435.234940 -435.233996 -435.279094  33.436 -1689.215322 -1699.265507 -1709.341419 -1567.481714
127071  gdb_127072             Cc1c(cn[nH]1)N(C)C       2.52242    1.328170    1.059870   2.0131   82.23 -0.2113  0.0265  0.2378  1232.5290  0.171339 -399.339268 -399.329650 -399.328706 -399.375355  34.647 -1885.068411 -1896.807850 -1908.069754 -1751.104653
127072  gdb_127073             Cc1c(nn[nH]1)N(C)C       2.54241    1.482500    1.020870   4.0968   79.42 -0.1969  0.0078  0.2048  1198.8378  0.159522 -415.381303 -415.371927 -415.370982 -415.415824  33.674 -1762.841581 -1773.843696 -1784.511977 -1634.272517
127073  gdb_127074                Cc1c(cno1)N(C)C       2.56337    1.317690    1.060930   3.1736   78.70 -0.2257 -0.0049  0.2208  1217.8784  0.158087 -419.192462 -419.183042 -419.182097 -419.227693  33.657 -1805.217264 -1816.192396 -1826.860677 -1677.453921
127074  gdb_127075                Cc1c(nno1)N(C)C       2.57290    1.354900    1.087820   3.5895   75.56 -0.2350 -0.0312  0.2038  1184.3535  0.145503 -435.240327 -435.230899 -435.229955 -435.275200  33.367 -1686.648811 -1696.729743 -1706.805655 -1565.038194
127075  gdb_127076             CN(C)c1c(cn[nH]1)N       2.52303    1.512450    1.009520   2.6542   79.93 -0.1772  0.0426  0.2198  1192.4868  0.160862 -415.383810 -415.374448 -415.373504 -415.418022  34.477 -1764.414746 -1775.425646 -1786.094554 -1635.651782
127076  gdb_127077                CN(C)c1c(cno1)N       2.50916    1.564710    0.988380   3.3458   77.79 -0.1928  0.0189  0.2117  1183.8986  0.147833 -435.242338 -435.233056 -435.232112 -435.276475  33.437 -1687.910731 -1698.083280 -1708.159192 -1565.838268
127077  gdb_127078             CN(C)c1c(nn[nH]1)N       2.61428    1.506180    1.007750   4.5956   76.55 -0.1895  0.0193  0.2087  1172.7183  0.148953 -431.426590 -431.417509 -431.416565 -431.460354  33.321 -1642.655410 -1652.953460 -1663.029372 -1519.988695
127078  gdb_127079                CN(C)c1c(nno1)N       2.60804    1.539900    0.988500   4.2853   74.92 -0.2058 -0.0078  0.1980  1165.3010  0.135001 -451.292317 -451.282921 -451.281976 -451.326648  33.270 -1570.668832 -1579.880664 -1589.362953 -1455.095480
127079  gdb_127080               CN(C)c1cn[nH]c1N       2.59949    1.332390    1.068360   2.6886   78.78 -0.1995  0.0386  0.2382  1200.8575  0.160710 -415.385876 -415.376567 -415.375622 -415.420219  34.312 -1765.711180 -1776.755338 -1787.423618 -1637.030419
127080  gdb_127081             CN(C)c1c([nH]nn1)N       2.61333    1.373020    1.096760   4.3290   75.42 -0.2117  0.0139  0.2256  1165.6502  0.148583 -431.426744 -431.417574 -431.416630 -431.461029  33.392 -1642.752046 -1652.994248 -1663.070160 -1520.412264
127081  gdb_127082                  CN(C)c1cnoc1N       2.65191    1.324510    1.064360   3.7143   75.67 -0.2076  0.0134  0.2210  1187.5017  0.147445 -435.243202 -435.234096 -435.233152 -435.277414  33.415 -1688.452899 -1698.735889 -1708.811801 -1566.427499
127082  gdb_127083              CN(C)C1=C(N)ON=N1       2.03577    1.474130    1.031770   4.8569   76.75 -0.2233 -0.0566  0.1666  1199.0282  0.133223 -451.315147 -451.304876 -451.303932 -451.350946  35.650 -1584.994863 -1593.657624 -1603.140540 -1470.342693
127083  gdb_127084             CN(C)c1c(cn[nH]1)O       2.57273    1.363810    1.087070   3.9483   75.08 -0.2070  0.0242  0.2312  1171.5445  0.148202 -435.261138 -435.252049 -435.251105 -435.295253  33.292 -1699.707900 -1710.001558 -1720.077470 -1577.621632
127084  gdb_127085             CN(C)c1c(nn[nH]1)O       2.68916    1.394990    1.111520   3.2424   71.17 -0.2196  0.0021  0.2217  1129.7994  0.136306 -451.304930 -451.295983 -451.295039 -451.340095  32.122 -1578.583603 -1588.077187 -1597.560103 -1463.533593
127085  gdb_127086                CN(C)c1c(nno1)O       2.66179    1.552310    0.998420   4.0996   71.50 -0.1960 -0.0158  0.1802  1137.6194  0.122502 -471.167130 -471.157938 -471.156993 -471.201379  32.279 -1504.383802 -1512.835093 -1521.724385 -1395.496557
127086  gdb_127087               CN(C)c1cn[nH]c1O       2.64762    1.330400    1.075750   2.2672   74.46 -0.2114  0.0394  0.2508  1178.3033  0.148526 -435.265299 -435.256378 -435.255434 -435.299113  32.931 -1702.318965 -1712.718045 -1722.793957 -1580.043817
127087  gdb_127088             CN(C)c1c([nH]nn1)O       2.65347    1.368800    1.102660   3.3819   71.13 -0.2278  0.0107  0.2385  1144.6527  0.136305 -451.304466 -451.295660 -451.294715 -451.338289  32.058 -1578.292439 -1587.874501 -1597.356790 -1462.400312
127088  gdb_127089             Cc1cc([nH]n1)N(C)C       3.97991    1.042330    0.844180   3.4492   84.44 -0.1875  0.0495  0.2370  1403.1012  0.171052 -399.346390 -399.336518 -399.335574 -399.381510  35.348 -1889.537531 -1901.117582 -1912.379486 -1754.966970
127089  gdb_127090                Cc1cc(on1)N(C)C       4.07555    1.052470    0.853390   3.7108   81.86 -0.1990  0.0231  0.2220  1379.3975  0.158227 -419.207444 -419.197820 -419.196876 -419.242172  34.149 -1814.618604 -1825.465724 -1836.134632 -1686.539624
127090  gdb_127091             CN(C)c1cc(n[nH]1)N       4.03511    1.051750    0.848730   3.3203   80.73 -0.1797  0.0565  0.2362  1361.4851  0.160259 -415.395039 -415.385295 -415.384350 -415.429790  35.228 -1771.461045 -1782.232237 -1792.900517 -1643.036308
127091  gdb_127092                CN(C)c1cc(no1)N       4.11733    1.064520    0.859170   3.7132   78.17 -0.1949  0.0333  0.2282  1336.5810  0.147729 -435.256763 -435.247462 -435.246518 -435.290916  33.773 -1696.962549 -1707.123174 -1717.199086 -1574.900125
127092  gdb_127093             CN(C)c1cc(n[nH]1)O       4.07700    1.052090    0.849510   3.5215   76.31 -0.1882  0.0511  0.2393  1334.4758  0.147956 -435.275933 -435.266495 -435.265551 -435.310421  33.969 -1708.991896 -1719.066553 -1729.142465 -1587.139688
127093  gdb_127094                CN(C)c1cc(no1)O       4.15918    1.064510    0.859910   3.0508   73.92 -0.2019  0.0268  0.2288  1310.2264  0.135512 -455.136150 -455.127179 -455.126235 -455.170093  32.362 -1633.547744 -1643.026895 -1652.509811 -1518.091108
127094  gdb_127095                Cn1c(ccn1)N(C)C       2.66504    1.445030    1.064930   2.9513   82.90 -0.2057  0.0326  0.2384  1190.6485  0.171782 -399.336542 -399.327225 -399.326281 -399.370650  33.976 -1883.357822 -1895.286140 -1906.548045 -1748.152223
127095  gdb_127096                Cn1cc(cn1)N(C)C       3.95000    1.051970    0.851480   2.3535   84.97 -0.1802  0.0306  0.2107  1390.4618  0.171259 -399.333808 -399.324121 -399.323177 -399.369349  34.346 -1881.642212 -1893.338353 -1904.600257 -1747.335834
127096  gdb_127097                Cn1cc(nn1)N(C)C       4.12510    1.069260    0.868670   3.9680   81.48 -0.1907  0.0096  0.2004  1355.9105  0.159324 -415.378427 -415.368933 -415.367989 -415.413102  33.488 -1761.036865 -1771.964934 -1782.633842 -1632.564437
127097  gdb_127098                  CN(C)c1cncnn1       3.67295    1.303490    0.974770   4.1169   80.77 -0.2212 -0.0572  0.1640  1182.0900  0.136931 -414.191618 -414.183034 -414.182089 -414.225513  30.260 -1644.155156 -1653.877153 -1663.359442 -1528.564233
127098  gdb_127099                  CN(C)c1cnncn1       3.74436    1.275100    0.962860   5.4771   80.50 -0.2234 -0.0452  0.1782  1191.2652  0.137139 -414.199251 -414.190579 -414.189635 -414.233820  30.199 -1648.944932 -1658.611709 -1668.094625 -1533.776951
127099  gdb_127100                Cn1c(cnn1)N(C)C       2.68108    1.459100    1.055260   5.2068   78.86 -0.2164  0.0117  0.2281  1173.8811  0.159789 -415.373130 -415.363945 -415.363001 -415.407108  33.068 -1757.712950 -1768.834919 -1779.503827 -1628.803148
127100  gdb_127101                  CN(C)c1cnnnn1       3.76916    1.286080    0.970860   7.1549   77.02 -0.2382 -0.0683  0.1699  1167.7587  0.123502 -430.193070 -430.184299 -430.183355 -430.227751  30.068 -1496.462128 -1505.177600 -1514.067520 -1387.741801
127101  gdb_127102             Cc1c(c[nH]n1)N(C)C       2.55061    1.436230    1.002960   2.2879   82.68 -0.1906  0.0326  0.2233  1228.4821  0.171413 -399.340137 -399.330694 -399.329750 -399.374288  34.871 -1885.613717 -1897.462969 -1908.724873 -1750.435100
127102  gdb_127103               CN(C)c1c[nH]nc1N       2.62974    1.444260    1.018450   1.8761   79.20 -0.1823  0.0391  0.2214  1193.1573  0.160876 -415.390227 -415.381030 -415.380086 -415.423851  34.544 -1768.441471 -1779.555911 -1790.224819 -1639.309532
127103  gdb_127104               CN(C)c1c[nH]nc1O       2.67195    1.333110    1.082040   4.0221   74.37 -0.2155  0.0255  0.2411  1173.6211  0.148417 -435.266035 -435.257070 -435.256126 -435.300308  33.051 -1702.780812 -1713.152281 -1723.228193 -1580.793690
127104  gdb_127105                Cc1c(con1)N(C)C       2.55069    1.441490    0.993860   3.6660   78.63 -0.2084  0.0019  0.2103  1216.8275  0.158572 -419.191966 -419.182784 -419.181840 -419.225964  33.624 -1804.906019 -1816.030499 -1826.699407 -1676.368958
127105  gdb_127106                  CN(C)c1conc1N       2.63555    1.443630    1.015520   3.6174   75.14 -0.2073  0.0109  0.2181  1179.2321  0.148261 -435.243132 -435.234333 -435.233389 -435.276481  33.042 -1688.408973 -1698.884609 -1708.960521 -1565.842033
127106  gdb_127107                  CN(C)c1conc1O       2.67819    1.403360    1.047670   5.1944   70.71 -0.2277 -0.0005  0.2271  1154.6408  0.135557 -455.116272 -455.107602 -455.106657 -455.150108  31.848 -1621.074120 -1630.742151 -1640.224440 -1505.550341
127107  gdb_127108             Cc1nc([nH]n1)N(C)C       3.91964    1.103030    0.877780   3.5819   80.04 -0.2023  0.0431  0.2455  1344.4207  0.159770 -415.419426 -415.409736 -415.408792 -415.454100  34.150 -1786.764107 -1797.569184 -1808.238092 -1658.291051
127108  gdb_127109                Cc1nc(on1)N(C)C       4.01711    1.108930    0.884140   3.0182   77.25 -0.2192  0.0184  0.2376  1325.0258  0.147023 -435.281931 -435.272409 -435.271465 -435.316741  32.936 -1712.755695 -1722.777641 -1732.853553 -1591.105545
127109  gdb_127110             CN(C)c1[nH]nc(n1)N       3.96712    1.117020    0.884920   3.2818   76.37 -0.1870  0.0508  0.2378  1301.5784  0.149149 -431.470531 -431.461057 -431.460113 -431.504732  33.951 -1670.228783 -1680.280222 -1690.356134 -1547.836290
127110  gdb_127111                CN(C)c1nc(no1)N       4.05310    1.125720    0.892430   2.8019   73.56 -0.2082  0.0308  0.2390  1281.0297  0.136559 -451.333909 -451.324704 -451.323760 -451.368188  32.576 -1596.768187 -1606.099873 -1615.582789 -1481.162203
127111  gdb_127112             CN(C)c1[nH]nc(n1)O       3.97824    1.118950    0.885820   4.7213   71.83 -0.1997  0.0432  0.2430  1275.4838  0.136911 -451.348368 -451.339230 -451.338286 -451.382323  32.572 -1605.841339 -1615.215069 -1624.697985 -1490.032043
127112  gdb_127113                CN(C)c1nc(no1)O       4.06581    1.126590    0.892600   4.7986   69.15 -0.2204  0.0219  0.2422  1256.1891  0.124228 -471.209765 -471.200829 -471.199885 -471.243947  31.203 -1531.137648 -1539.749581 -1548.639501 -1422.208360
127113  gdb_127114                  CN(C)c1nccnn1       3.71081    1.323240    0.987520   2.4797   82.25 -0.2192 -0.0556  0.1636  1174.8089  0.136711 -414.200860 -414.192108 -414.191164 -414.235858  30.331 -1649.954594 -1659.571170 -1669.054086 -1535.055814
127114  gdb_127115                Cn1c(ncn1)N(C)C       2.67895    1.519080    1.070600   3.3330   78.40 -0.2162  0.0237  0.2399  1158.7733  0.160641 -415.404696 -415.395532 -415.394588 -415.438685  32.777 -1777.520899 -1788.656046 -1799.324954 -1648.618000
127115  gdb_127116                  CN(C)c1ncnnn1       3.81426    1.319130    0.992390   4.8598   77.20 -0.2354 -0.0691  0.1663  1151.0386  0.124747 -430.232639 -430.224086 -430.223142 -430.266596  29.544 -1521.292032 -1530.144301 -1539.034221 -1412.117388
127116  gdb_127117                Cn1ccc(n1)N(C)C       3.74237    1.117190    0.879510   1.3599   85.39 -0.1795  0.0357  0.2151  1355.1343  0.171250 -399.342103 -399.332379 -399.331435 -399.377340  34.463 -1886.847399 -1898.520322 -1909.782226 -1752.350258
127117  gdb_127118                Cn1cnc(n1)N(C)C       3.91423    1.128550    0.894730   1.8766   81.12 -0.1900  0.0234  0.2133  1324.0119  0.160237 -415.410803 -415.401339 -415.400395 -415.445372  33.145 -1781.353096 -1792.299991 -1802.968899 -1652.814153
127118  gdb_127119                Cn1ncc(n1)N(C)C       3.90293    1.113340    0.885060   1.0529   81.45 -0.1933  0.0109  0.2042  1332.6124  0.159826 -415.385813 -415.376235 -415.375290 -415.421133  33.218 -1765.671647 -1776.547005 -1787.215285 -1637.603962
127119  gdb_127120                Cn1nc(nn1)N(C)C       4.06838    1.126670    0.900360   2.3061   77.55 -0.2075 -0.0093  0.1981  1302.2642  0.148023 -431.431875 -431.422506 -431.421562 -431.466482  32.266 -1645.971795 -1656.089122 -1666.165034 -1523.834070
127120  gdb_127121         CN(C)c1[nH]c(=O)[nH]n1       4.06503    1.103920    0.887680   4.2947   71.89 -0.1975  0.0449  0.2424  1275.2456  0.136672 -451.361319 -451.352063 -451.351119 -451.395990  32.665 -1613.968208 -1623.267892 -1632.750808 -1498.608209
127121  gdb_127122            CN(C)c1n[nH]c(=O)o1       4.00114    1.153990    0.910310   3.9357   68.80 -0.2087  0.0362  0.2449  1235.4237  0.124324 -471.239376 -471.230400 -471.229456 -471.273465  31.280 -1549.718817 -1558.305650 -1567.195570 -1440.731171
127122  gdb_127123             Cc1cc(n[nH]1)N(C)C       4.01725    1.042080    0.845120   1.8420   84.64 -0.1798  0.0366  0.2164  1403.5611  0.171066 -399.349801 -399.339863 -399.338919 -399.385335  35.282 -1891.677964 -1903.216599 -1914.478503 -1757.367192
127123  gdb_127124             Cc1[nH]nc(n1)N(C)C       3.94443    1.103980    0.880350   1.9097   80.45 -0.1890  0.0280  0.2171  1343.2911  0.159790 -415.420589 -415.410847 -415.409903 -415.456047  33.963 -1787.493899 -1798.266346 -1808.935255 -1659.512811
127124  gdb_127125             CN(C)c1cc([nH]n1)N       4.06870    1.050420    0.849790   2.4998   80.94 -0.1762  0.0489  0.2251  1362.2176  0.160236 -415.395203 -415.385508 -415.384563 -415.429695  35.194 -1771.563956 -1782.365896 -1793.034176 -1642.976694
127125  gdb_127126             CN(C)c1nc([nH]n1)N       3.98461    1.117830    0.887750   2.6605   76.64 -0.1825  0.0440  0.2266  1300.3168  0.149142 -431.470399 -431.460996 -431.460052 -431.504446  33.882 -1670.145951 -1680.241944 -1690.317856 -1547.656822
127126  gdb_127127             CN(C)c1cc([nH]n1)O       4.10601    1.050150    0.849870   2.3250   76.08 -0.1811  0.0546  0.2356  1335.1042  0.147700 -435.273603 -435.264144 -435.263200 -435.307871  34.198 -1707.529800 -1717.591279 -1727.667191 -1585.539540
127127  gdb_127128             CN(C)c1nc([nH]n1)O       4.01918    1.118540    0.888680   1.1264   71.96 -0.1901  0.0464  0.2365  1274.0850  0.136995 -451.350459 -451.341441 -451.340496 -451.384223  32.441 -1607.153460 -1616.602491 -1626.084779 -1491.224310
127128  gdb_127129               Cc1c[nH]nc1N(C)C       2.47582    1.510950    1.008790   1.5589   83.02 -0.1891  0.0363  0.2253  1219.1365  0.171652 -399.343989 -399.334535 -399.333590 -399.378043  34.875 -1888.030881 -1899.873231 -1911.134508 -1752.791397
127129  gdb_127130             CN(C)c1c(c[nH]n1)N       2.54313    1.515800    1.030300   2.0785   79.61 -0.1799  0.0389  0.2188  1181.5972  0.160802 -415.388346 -415.379029 -415.378085 -415.422120  34.708 -1767.261127 -1778.300265 -1788.969173 -1638.223314
127130  gdb_127131             Cc1c(n[nH]n1)N(C)C       2.56491    1.505680    1.007490   1.0417   79.03 -0.2003  0.0117  0.2120  1198.4566  0.160132 -415.389040 -415.379733 -415.378788 -415.423122  33.706 -1767.696618 -1778.742031 -1789.410312 -1638.852078
127131  gdb_127132             CN(C)c1c(n[nH]n1)N       2.63993    1.507410    1.028470   1.1278   75.66 -0.1912  0.0161  0.2073  1162.1150  0.149355 -431.437739 -431.428589 -431.427645 -431.471425  33.482 -1649.651508 -1659.906260 -1669.982172 -1526.935847
127132  gdb_127133             CN(C)c1c(n[nH]n1)O       2.67130    1.532970    1.011240   0.4544   72.22 -0.1914  0.0114  0.2028  1147.7953  0.136556 -451.315816 -451.306701 -451.305757 -451.349627  32.723 -1585.414666 -1594.802828 -1604.285744 -1469.515009
127133  gdb_127134              CN(C)C1=NOC(=N)N1       4.08343    1.111710    0.893540   4.8897   73.82 -0.2092  0.0326  0.2419  1278.2403  0.135882 -451.312060 -451.302955 -451.302010 -451.346423  32.530 -1583.057742 -1592.452180 -1601.934468 -1467.504470
127134  gdb_127135              CN(C)C1=NOC(=N)O1       4.01510    1.163230    0.916390   4.0244   70.34 -0.2239  0.0276  0.2515  1237.4618  0.123626 -471.188004 -471.179237 -471.178293 -471.221844  30.948 -1517.482424 -1526.200407 -1535.090327 -1408.338529
127135  gdb_127136            CN(C)c1[nH]c(=O)on1       4.11184    1.110340    0.891680   6.7082   68.30 -0.2270  0.0246  0.2515  1255.9780  0.124072 -471.218994 -471.210145 -471.209201 -471.253150  31.212 -1536.928928 -1545.595455 -1554.485375 -1427.983326
127136  gdb_127137               CN(C)c1noc(=O)o1       4.05695    1.157620    0.914730   5.7540   65.13 -0.2388  0.0196  0.2584  1217.1682  0.111726 -491.095623 -491.087052 -491.086108 -491.129365  29.760 -1471.783454 -1479.735875 -1488.032799 -1369.315627
127137  gdb_127138                Cc1cc(no1)N(C)C       4.11307    1.042020    0.849140   3.0907   81.05 -0.2055  0.0112  0.2167  1384.4385  0.158315 -419.205760 -419.196185 -419.195241 -419.240525  33.978 -1813.561878 -1824.439747 -1835.108655 -1685.506117
127138  gdb_127139                Cc1nc(no1)N(C)C       4.03211    1.101910    0.882840   1.7321   76.70 -0.2127 -0.0013  0.2114  1326.1485  0.146890 -435.277892 -435.268385 -435.267441 -435.312885  32.855 -1710.221186 -1720.252545 -1730.328457 -1588.685871
127139  gdb_127140                CN(C)c1cc(on1)N       4.16937    1.053640    0.855040   3.5351   77.64 -0.1983  0.0322  0.2305  1340.7869  0.147558 -435.255632 -435.246348 -435.245403 -435.289666  33.894 -1696.252836 -1706.424129 -1716.499414 -1574.115739
127140  gdb_127141                CN(C)c1nc(on1)N       4.08736    1.118260    0.891630   2.3063   73.16 -0.2047  0.0268  0.2315  1281.1450  0.136491 -451.332562 -451.323506 -451.322562 -451.366342  32.632 -1595.922932 -1605.348117 -1614.831033 -1480.003822
127141  gdb_127142                  Cc1conc1N(C)C       2.47898    1.518390    0.993380   3.1499   79.13 -0.2130  0.0088  0.2218  1210.2516  0.159003 -419.196917 -419.187754 -419.186810 -419.230793  33.530 -1808.012816 -1819.149219 -1829.818127 -1679.399199
127142  gdb_127143                CN(C)c1c(con1)N       2.54677    1.525540    1.015750   3.5050   75.85 -0.2070  0.0117  0.2187  1171.5462  0.148286 -435.241140 -435.232232 -435.231287 -435.274553  33.175 -1687.158975 -1697.566212 -1707.641497 -1564.632196
127143  gdb_127144                Cc1c(non1)N(C)C       2.56044    1.506560    0.995630   4.5463   75.38 -0.2263 -0.0229  0.2034  1190.2354  0.146898 -435.225180 -435.216147 -435.215203 -435.258996  32.684 -1677.143932 -1687.472730 -1697.548642 -1554.870038
127144  gdb_127145                CN(C)c1c(non1)N       2.64054    1.508000    1.020200   4.6556   72.04 -0.2229 -0.0165  0.2064  1151.6066  0.136317 -451.274957 -451.266226 -451.265282 -451.308245  32.229 -1559.775276 -1569.404402 -1578.887318 -1443.547431
127145  gdb_127146               CN(C)Cc1cnn[nH]1       4.33164    0.918260    0.893090   5.2831   78.16 -0.2369  0.0030  0.2398  1375.2247  0.160600 -415.373392 -415.364603 -415.363659 -415.407467  31.997 -1757.877357 -1769.247820 -1779.916728 -1629.028424
127146  gdb_127147                  CN(C)Cc1cnno1       4.36910    0.918820    0.890550   4.4020   75.39 -0.2307 -0.0386  0.1921  1363.5879  0.146597 -435.227527 -435.218645 -435.217701 -435.262201  31.684 -1678.616695 -1689.040247 -1699.116159 -1556.881204
127147  gdb_127148               CN(C)Cc1c[nH]nn1       4.38591    0.895500    0.871920   3.7908   78.12 -0.2175  0.0010  0.2185  1401.4685  0.160331 -415.371692 -415.362845 -415.361901 -415.406059  32.179 -1756.810592 -1768.144659 -1778.813567 -1628.144892
127148  gdb_127149                  CN(C)Cc1conn1       4.37444    0.895600    0.861940   3.8576   74.37 -0.2294 -0.0374  0.1919  1390.8619  0.146753 -435.226603 -435.217807 -435.216863 -435.260962  31.668 -1678.036877 -1688.514395 -1698.590307 -1556.103721
127149  gdb_127150               CN(C)Cc1[nH]ncn1       4.31268    0.945110    0.907250   3.4873   77.41 -0.2350  0.0131  0.2481  1358.3490  0.161350 -415.401623 -415.392898 -415.391954 -415.435546  31.763 -1775.592564 -1787.003187 -1797.672095 -1646.648249
127150  gdb_127151                  CN(C)Cc1ncno1       4.36068    0.939180    0.926270   2.2751   74.19 -0.2286 -0.0265  0.2022  1338.5156  0.147697 -435.250693 -435.241939 -435.240995 -435.285505  31.009 -1693.153569 -1703.657442 -1713.733354 -1571.504674
127151  gdb_127152               CN(C)Cc1cc[nH]n1       4.19768    0.933530    0.853230   2.1366   82.49 -0.2035  0.0212  0.2246  1418.1576  0.172282 -399.332968 -399.323961 -399.323016 -399.367526  33.221 -1881.115105 -1893.237951 -1904.499228 -1746.191885
127152  gdb_127153               CN(C)Cc1nc[nH]n1       4.24872    0.973290    0.851720   2.3815   78.11 -0.2055  0.0079  0.2134  1383.3293  0.160865 -415.396576 -415.387709 -415.386765 -415.431344  32.006 -1772.425526 -1783.747043 -1794.415951 -1644.011457
127153  gdb_127154               CN(C)Cc1cn[nH]n1       4.31644    0.923280    0.863480   0.5713   78.11 -0.2134 -0.0053  0.2081  1393.9015  0.160885 -415.375073 -415.366215 -415.365271 -415.409817  31.900 -1758.932200 -1770.259365 -1780.928273 -1630.503070
127154  gdb_127155                  CN(C)Cc1ccon1       4.24746    0.935700    0.836490   3.0647   78.45 -0.2170 -0.0119  0.2051  1408.5393  0.159206 -419.182676 -419.173855 -419.172911 -419.217013  32.185 -1799.076461 -1810.427471 -1821.096379 -1670.752125
127155  gdb_127156                  CN(C)Cc1ncon1       4.28713    0.946630    0.887330   0.8043   74.04 -0.2197 -0.0250  0.1946  1355.1934  0.147689 -435.249169 -435.240429 -435.239485 -435.283775  31.066 -1692.197245 -1702.709903 -1712.785815 -1570.419084
127156  gdb_127157                  CN(C)Cc1cnon1       4.32325    0.899370    0.886670   3.9347   74.21 -0.2325 -0.0417  0.1909  1374.5210  0.147208 -435.210845 -435.202140 -435.201196 -435.245065  31.297 -1668.148590 -1678.683211 -1688.759123 -1546.128210
127157  gdb_127158                  CN(C)Cc1nnon1       4.28801    0.947500    0.887100   3.1689   71.15 -0.2323 -0.0693  0.1631  1337.3744  0.134609 -451.253133 -451.244408 -451.243463 -451.287684  30.774 -1546.080520 -1555.713410 -1565.195699 -1430.645219
127158  gdb_127159                 CN(C=N)c1ccno1       4.39424    1.103970    0.887230   2.8937   77.63 -0.2189 -0.0134  0.2054  1244.6798  0.125107 -434.060392 -434.051975 -434.051031 -434.094864  29.765 -1574.080599 -1583.018837 -1591.908757 -1465.589313
127159  gdb_127160                 CN(C=N)c1cnno1       4.41554    1.101700    0.886630   3.4206   74.27 -0.2343 -0.0341  0.2002  1225.0065  0.112243 -450.102470 -450.093984 -450.093040 -450.136556  29.646 -1451.880751 -1459.886511 -1468.183435 -1349.524620
127160  gdb_127161              CN(C=N)c1c[nH]nn1       4.28289    1.107580    0.884940   4.0598   76.26 -0.2090 -0.0076  0.2014  1244.7910  0.126376 -430.244180 -430.235934 -430.234989 -430.277616  29.715 -1528.534113 -1537.579028 -1546.468320 -1419.032537
127161  gdb_127162                 CN(C=N)c1cnoc1       4.29358    1.057780    0.853280   1.5287   75.88 -0.2166 -0.0164  0.2002  1278.3584  0.125232 -434.050358 -434.042076 -434.041132 -434.084471  29.678 -1567.784173 -1576.807125 -1585.697045 -1459.067612
127162  gdb_127163                 CN(C=N)c1conn1       4.29421    1.101730    0.881690   2.3474   72.66 -0.2251 -0.0456  0.1795  1231.6518  0.112862 -450.096739 -450.088581 -450.087637 -450.130233  28.980 -1448.284497 -1456.496080 -1464.793004 -1345.556881
127163  gdb_127164              CN(C=N)c1[nH]ncn1       4.36195    1.127030    0.900770   1.7592   75.42 -0.2231  0.0002  0.2232  1227.7464  0.127159 -430.274020 -430.265817 -430.264873 -430.307253  29.454 -1547.258981 -1556.330879 -1565.220799 -1437.630022
127164  gdb_127165                 CN(C=N)c1ncno1       4.40299    1.148250    0.916000   1.4234   72.41 -0.2422 -0.0221  0.2201  1198.2670  0.114044 -450.131198 -450.123103 -450.122159 -450.164589  28.379 -1469.907830 -1478.158945 -1486.455869 -1367.115580
127165  gdb_127166              CN(C=N)c1cc[nH]n1       4.20858    1.108590    0.882350   3.7207   79.82 -0.1985  0.0114  0.2100  1266.8518  0.138450 -414.209344 -414.200888 -414.199944 -414.243066  30.824 -1655.278381 -1665.080699 -1674.563615 -1539.578899
127166  gdb_127167              CN(C=N)c1nc[nH]n1       4.29192    1.143020    0.907760   4.0650   75.72 -0.2106  0.0061  0.2167  1222.2431  0.127209 -430.276142 -430.267919 -430.266975 -430.309502  29.442 -1548.590556 -1557.649903 -1566.539823 -1439.041289
127167  gdb_127168              CN(C=N)c1cn[nH]n1       4.32781    1.103130    0.883980   1.2602   75.64 -0.2137 -0.0120  0.2016  1244.9721  0.126996 -430.249715 -430.241443 -430.240499 -430.283286  29.517 -1532.007375 -1541.035975 -1549.925895 -1422.590513
127168  gdb_127169              CN(C=N)c1n[nH]nn1       4.39578    1.135880    0.907770   2.7986   71.79 -0.2289 -0.0331  0.1959  1203.9138  0.114867 -446.291616 -446.283459 -446.282514 -446.325240  28.462 -1409.696458 -1417.908041 -1426.204338 -1306.690229
127169  gdb_127170                 CN(C=N)c1ccon1       4.23937    1.105410    0.881690   2.6578   75.71 -0.2235 -0.0172  0.2062  1250.5154  0.125370 -434.059180 -434.050936 -434.049992 -434.092780  29.617 -1573.320058 -1582.366855 -1591.256775 -1464.281584
127170  gdb_127171                 CN(C=N)c1ncon1       4.32984    1.137970    0.906260   2.0527   71.76 -0.2349 -0.0257  0.2092  1206.7345  0.114133 -450.128122 -450.120090 -450.119146 -450.161390  28.345 -1467.977612 -1476.268261 -1484.565185 -1365.108179
127171  gdb_127172                 CN(C=N)c1cnon1       4.33180    1.097120    0.880300   2.4533   71.91 -0.2394 -0.0494  0.1900  1233.4019  0.113214 -450.081739 -450.073613 -450.072668 -450.115244  28.713 -1438.871862 -1447.103525 -1455.399821 -1336.151149
127172  gdb_127173                 CN(C=N)c1nnon1       4.33165    1.137910    0.906310   1.6868   68.63 -0.2516 -0.0722  0.1794  1190.1144  0.101042 -466.128525 -466.120520 -466.119575 -466.161838  27.925 -1319.626327 -1327.044738 -1334.748039 -1223.162506
127173  gdb_127174              CN(C=O)c1ccn[nH]1       4.31327    1.060890    0.886980   1.4288   74.02 -0.2283 -0.0061  0.2222  1251.7644  0.125947 -434.105026 -434.096697 -434.095753 -434.139004  29.673 -1602.088835 -1611.082294 -1619.972214 -1493.287560
127174  gdb_127175                 CN(C=O)c1ccno1       4.42100    1.095550    0.887450   1.4559   71.69 -0.2377 -0.0283  0.2094  1222.8707  0.112814 -453.960085 -453.951931 -453.950986 -453.994042  28.662 -1523.407992 -1531.622712 -1539.919009 -1421.331103
127175  gdb_127176                 CN(C=O)c1cnno1       4.46104    1.094490    0.883760   1.4345   68.47 -0.2522 -0.0481  0.2041  1204.3785  0.099882 -470.001165 -469.992899 -469.991955 -470.035252  28.593 -1400.581890 -1407.837149 -1415.541077 -1304.963951
127176  gdb_127177              CN(C=O)c1c[nH]nc1       4.26129    1.034830    0.872740   2.9577   73.31 -0.2238  0.0038  0.2275  1269.3732  0.126102 -434.103573 -434.095284 -434.094340 -434.137555  29.565 -1601.177065 -1610.195624 -1619.085544 -1492.378299
127177  gdb_127178              CN(C=O)c1c[nH]nn1       4.33763    1.099090    0.881800   6.0474   70.47 -0.2299 -0.0152  0.2148  1224.4372  0.114029 -450.144358 -450.136310 -450.135365 -450.177798  28.644 -1478.165848 -1486.446457 -1494.742753 -1375.404347
127178  gdb_127179                 CN(C=O)c1cnoc1       4.33495    1.051660    0.850900   1.8559   70.18 -0.2377 -0.0246  0.2130  1256.7605  0.112954 -453.951483 -453.943404 -453.942460 -453.986424  28.556 -1518.010159 -1526.271943 -1534.568867 -1416.550739
127179  gdb_127180                 CN(C=O)c1conn1       4.34250    1.093610    0.878480   3.7484   67.01 -0.2470 -0.0538  0.1932  1211.4730  0.100494 -469.996292 -469.988332 -469.987388 -470.029721  27.945 -1397.524039 -1404.971316 -1412.675244 -1301.493199
127180  gdb_127181                 CN(C=O)c1ncno1       4.45055    1.139320    0.912320   0.6843   66.77 -0.2625 -0.0380  0.2245  1178.7506  0.101592 -470.029042 -470.021153 -470.020208 -470.062184  27.404 -1418.074959 -1425.566789 -1433.270089 -1321.864024
127181  gdb_127182              CN(C=O)c1cc[nH]n1       4.26310    1.100330    0.879460   5.3147   73.91 -0.2187  0.0002  0.2189  1246.1157  0.126112 -434.110230 -434.101944 -434.100999 -434.145268  29.710 -1605.354392 -1614.374834 -1623.264127 -1497.218276
127182  gdb_127183              CN(C=O)c1cn[nH]n1       4.38045    1.095050    0.880940   2.7170   69.85 -0.2352 -0.0222  0.2130  1224.4119  0.114668 -450.149926 -450.141857 -450.140912 -450.183666  28.415 -1481.659818 -1489.927249 -1498.223546 -1379.086569
127183  gdb_127184              CN(C=O)c1n[nH]nn1       4.44897    1.127930    0.904910   2.8719   66.09 -0.2525 -0.0426  0.2099  1183.2550  0.102530 -466.191153 -466.183220 -466.182276 -466.224613  27.396 -1358.925960 -1366.389552 -1374.093480 -1262.554383
127184  gdb_127185                 CN(C=O)c1ccon1       4.29323    1.096910    0.878550   4.6456   69.91 -0.2459 -0.0286  0.2173  1230.3265  0.112935 -453.958637 -453.950549 -453.949605 -453.992895  28.590 -1522.499359 -1530.755495 -1539.052419 -1420.611350
127185  gdb_127186                 CN(C=O)c1ncon1       4.37886    1.130360    0.903530   2.4915   66.12 -0.2594 -0.0354  0.2240  1186.1217  0.101758 -470.027340 -470.019525 -470.018581 -470.060335  27.325 -1417.006938 -1424.545204 -1432.249132 -1320.703760
127186  gdb_127187                 CN(C=O)c1cnon1       4.38265    1.088730    0.876950   3.2276   66.23 -0.2631 -0.0600  0.2031  1213.4565  0.100771 -469.980394 -469.972440 -469.971495 -470.014102  27.701 -1387.547901 -1394.998943 -1402.702243 -1291.692136
127187  gdb_127188                 CN(C=O)c1nnon1       4.37856    1.129700    0.903110   1.2838   63.11 -0.2769 -0.0817  0.1952  1170.2280  0.088608 -486.026738 -486.018933 -486.017989 -486.059832  26.948 -1268.025007 -1274.680367 -1281.791299 -1178.161325
127188  gdb_127189               CN1C(=N)C=NNC1=O       2.36297    2.026250    1.098300   1.8318   71.35 -0.2486 -0.0575  0.1911  1024.9361  0.115230 -450.169402 -450.161619 -450.160675 -450.201879  28.750 -1493.881183 -1502.328082 -1510.625006 -1390.515391
127189  gdb_127190               CN1C(=N)C=NOC1=O       2.37267    2.037790    1.103800   3.4657   67.28 -0.2755 -0.0772  0.1983  1008.5494  0.101531 -470.014326 -470.006589 -470.005645 -470.046976  28.029 -1408.840536 -1416.427748 -1424.131676 -1312.320867
127190  gdb_127191               CN1C(=O)NN=NC1=N       2.41209    2.046600    1.114880   0.7709   67.81 -0.2645 -0.0806  0.1839   998.1545  0.102600 -466.196418 -466.188639 -466.187695 -466.229216  28.045 -1362.229795 -1369.790024 -1377.493952 -1265.442807
127191  gdb_127192               CN1C(=O)ON=NC1=N       2.42488    2.046650    1.117640   2.4710   64.26 -0.2864 -0.1053  0.1811   983.8133  0.088567 -486.048845 -486.040992 -486.040048 -486.081906  27.811 -1281.897348 -1288.522588 -1295.633520 -1192.012959
127192  gdb_127193               CN1C(=N)NN=C1C#N       3.42628    1.382570    0.991190   2.9002   73.29 -0.2191 -0.0534  0.1657  1102.5074  0.102139 -429.067104 -429.058614 -429.057669 -429.101068  29.568 -1417.759949 -1424.874646 -1432.577947 -1321.960660
127193  gdb_127194               CN1C(=N)NN=C1C=O       3.42465    1.300460    0.948220   2.1708   74.11 -0.2112 -0.0744  0.1368  1158.6062  0.112873 -450.139564 -450.130978 -450.130034 -450.173130  30.253 -1475.157570 -1483.100579 -1491.397503 -1372.475135
127194  gdb_127195               CN1C(=N)NN=CC1=O       2.35248    2.027090    1.096280   2.7875   71.42 -0.2440 -0.0605  0.1835  1026.3680  0.114752 -450.160836 -450.152958 -450.152014 -450.193378  29.144 -1488.505941 -1496.893227 -1505.190151 -1385.180937
127195  gdb_127196               CN1C(=N)NN=NC1=N       2.39973    2.039130    1.110010   2.6603   73.42 -0.2479 -0.0723  0.1757  1018.7540  0.114377 -446.286997 -446.278868 -446.277924 -446.320516  29.394 -1406.797994 -1415.027147 -1423.324071 -1303.725876
127196  gdb_127197               CN1C(=N)NN=NC1=O       2.40725    2.045150    1.113430   4.3298   67.66 -0.2656 -0.0826  0.1830   999.7512  0.102087 -466.185303 -466.177439 -466.176495 -466.218188  28.381 -1355.255033 -1362.761923 -1370.465851 -1258.522638
127197  gdb_127198               CN1C(=N)ON=C1C#C       3.46653    1.377060    0.991680   3.8321   74.15 -0.2258 -0.0478  0.1780  1111.7670  0.099909 -432.824168 -432.815718 -432.814774 -432.857893  30.067 -1426.190533 -1433.330957 -1441.034885 -1330.601459
127198  gdb_127199               CN1C(=N)ON=C1C#N       3.45287    1.386190    0.995290   2.3069   68.37 -0.2481 -0.0747  0.1734  1085.6241  0.089320 -448.921222 -448.913061 -448.912117 -448.955033  28.183 -1338.488620 -1344.921214 -1352.032146 -1249.330886
127199  gdb_127200               CN1C(=N)ON=C1C=O       3.24008    1.426850    0.996790   0.7302   68.27 -0.2390 -0.0918  0.1473  1095.6658  0.100510 -470.003345 -469.995126 -469.994182 -470.036812  28.751 -1401.949860 -1409.234612 -1416.938540 -1305.942865
127200  gdb_127201                CN1C(=N)ON=C1CN       3.29338    1.245870    0.918560   2.6556   71.72 -0.2204  0.0094  0.2298  1235.5587  0.136643 -451.314986 -451.305823 -451.304879 -451.349647  32.296 -1584.893834 -1594.251875 -1603.734791 -1469.527559
127201  gdb_127202                CN1C(=N)ON=C1CO       3.04343    1.349440    0.995210   2.6915   68.58 -0.2223 -0.0077  0.2146  1151.8199  0.124417 -471.192832 -471.184093 -471.183149 -471.226548  31.274 -1520.512038 -1529.247591 -1538.137511 -1411.290331
127202  gdb_127203               CN1C(=N)ON=CC1=N       2.35635    2.029790    1.097920   1.7260   72.90 -0.2497 -0.0696  0.1801  1029.3809  0.113488 -450.108643 -450.100615 -450.099671 -450.141944  29.183 -1455.754364 -1464.047523 -1472.344447 -1352.905639
127203  gdb_127204               CN1C(=N)ON=CC1=O       2.36044    2.037010    1.100930   0.2200   67.34 -0.2668 -0.0804  0.1864  1010.0302  0.101237 -470.009432 -470.001650 -470.000706 -470.042104  28.237 -1405.769507 -1413.328481 -1421.032409 -1309.263643
127204  gdb_127205               CN1C(=N)ON=NC1=N       2.41093    2.038030    1.113200   0.5462   69.89 -0.2598 -0.0965  0.1633  1003.9080  0.100472 -466.144208 -466.136018 -466.135074 -466.178380  28.934 -1329.467550 -1336.769873 -1344.473801 -1233.542759
127205  gdb_127206               CN1C(=N)ON=NC1=O       2.40906    2.042420    1.113010   1.9768   64.29 -0.2807 -0.1070  0.1738   987.1375  0.087994 -486.041936 -486.033915 -486.032971 -486.075338  28.255 -1277.561888 -1284.081707 -1291.192639 -1187.891480
127206  gdb_127207             Cn1c(n[nH]c1=O)C#C       3.46619    1.373010    0.989600   2.6824   73.48 -0.2233 -0.0356  0.1877  1107.3739  0.101094 -432.877872 -432.869503 -432.868559 -432.911049  29.992 -1459.890276 -1467.081529 -1474.785457 -1363.957327
127207  gdb_127208             Cn1c(n[nH]c1=O)C=O       3.44258    1.300120    0.949410   2.0543   68.01 -0.2404 -0.0804  0.1600  1137.2771  0.101397 -470.050312 -470.042134 -470.041190 -470.083404  28.636 -1431.422075 -1438.732555 -1446.436483 -1335.179765
127208  gdb_127209              Cn1c(n[nH]c1=O)CO       3.03304    1.343500    0.993870   2.2826   67.21 -0.2223  0.0034  0.2256  1147.9332  0.125402 -471.244193 -471.235402 -471.234458 -471.277905  31.265 -1552.741528 -1561.444450 -1570.334370 -1443.517311
127209  gdb_127210             Cn1c(=O)cn[nH]c1=O       2.36865    2.029680    1.100580   1.0957   65.98 -0.2707 -0.0687  0.2020  1006.1869  0.102770 -470.070531 -470.062786 -470.061842 -470.103304  27.865 -1444.109680 -1451.691871 -1459.395799 -1347.667194
127210  gdb_127211             Cn1c(=O)[nH]nnc1=O       2.41912    2.050320    1.117530   2.6176   62.29 -0.2757 -0.0918  0.1839   979.9709  0.089977 -486.093468 -486.085683 -486.084739 -486.126867  27.191 -1309.898682 -1316.566593 -1323.677525 -1220.226391
127211  gdb_127212                Cn1c(noc1=O)C#C       3.49347    1.378120    0.994490   5.6129   68.52 -0.2540 -0.0565  0.1975  1090.3293  0.088139 -452.730988 -452.722843 -452.721899 -452.764156  28.749 -1379.990182 -1386.433445 -1393.544377 -1290.789151
127212  gdb_127213                Cn1c(noc1=O)C#N       3.48019    1.385490    0.997250   2.9121   63.00 -0.2799 -0.0844  0.1955  1065.2916  0.077557 -468.827092 -468.819251 -468.818306 -468.860163  26.879 -1291.692136 -1297.436981 -1303.954289 -1208.807610
127213  gdb_127214                Cn1c(noc1=O)C=O       3.44720    1.309280    0.954650   4.8805   62.50 -0.2701 -0.1020  0.1682  1120.0935  0.088120 -489.900307 -489.892215 -489.891271 -489.933597  27.697 -1349.563526 -1356.039419 -1363.150351 -1260.183027
127214  gdb_127215                 Cn1c(noc1=O)CO       3.05730    1.351680    0.999810   4.4685   63.25 -0.2531 -0.0160  0.2372  1129.2441  0.112513 -491.099865 -491.091334 -491.090390 -491.133481  30.002 -1474.445347 -1482.422869 -1490.719793 -1371.898454
127215  gdb_127216                Cn1c(=O)cnoc1=O       2.37318    2.045540    1.106230   1.8434   61.99 -0.2962 -0.0895  0.2067   989.9308  0.089065 -489.913785 -489.906093 -489.905149 -489.946615  27.196 -1358.021092 -1364.747989 -1371.858921 -1268.351939
127216  gdb_127217                Cn1c(=O)nnoc1=O       2.42385    2.046700    1.117460   1.9591   58.98 -0.3041 -0.1171  0.1870   967.6443  0.075663 -505.945366 -505.937361 -505.936417 -505.979268  27.316 -1229.234283 -1234.875589 -1241.393525 -1146.615193
127217  gdb_127218               Cc1c(cn(n1)C)C#C       3.06184    1.251260    0.898220   2.0944   86.67 -0.2162  0.0063  0.2226  1277.8092  0.135001 -380.875152 -380.865789 -380.864845 -380.910460  33.163 -1743.120856 -1752.355278 -1761.838194 -1629.032817
127218  gdb_127219               Cn1cc(c(n1)N)C#C       3.21610    1.251570    0.906900   1.7288   84.22 -0.1969  0.0082  0.2051  1244.2098  0.124536 -396.925031 -396.916093 -396.915149 -396.958789  32.910 -1625.816206 -1634.428139 -1643.318059 -1517.132902
127219  gdb_127220               Cn1cc(c(n1)O)C#C       3.15268    1.263440    0.907130   2.8833   79.74 -0.2102  0.0041  0.2143  1227.3621  0.112281 -416.801948 -416.793339 -416.792395 -416.835464  31.501 -1560.851454 -1568.781285 -1577.078209 -1458.753857
127220  gdb_127221               Cc1c(cn(n1)C)C#N       3.04004    1.260920    0.901290   4.9960   80.21 -0.2512 -0.0155  0.2358  1249.5854  0.125023 -396.982312 -396.973392 -396.972448 -397.017230  30.803 -1661.760549 -1670.383777 -1679.273697 -1553.805155
127221  gdb_127222               Cn1cc(c(n1)N)C#N       3.18817    1.262160    0.910100   4.7299   77.63 -0.2201 -0.0125  0.2076  1215.7990  0.114554 -413.032587 -413.024108 -413.023164 -413.066001  30.574 -1544.704392 -1552.715172 -1561.012096 -1442.182599
127222  gdb_127223               Cn1cc(c(n1)O)C#N       3.13923    1.272820    0.910830   6.2392   73.21 -0.2414 -0.0178  0.2236  1198.4740  0.102358 -432.908812 -432.900684 -432.899740 -432.941948  29.080 -1479.305404 -1486.647887 -1494.351815 -1383.346728
127223  gdb_127224             CN1C=C(C)C(=N)N=N1       3.06074    1.431130    0.987130   5.1848   84.20 -0.2139 -0.0468  0.1671  1179.6023  0.136259 -414.172984 -414.164388 -414.163444 -414.206430  31.355 -1632.462153 -1642.176620 -1651.659536 -1516.589479
127224  gdb_127225                 Cc1cn(nc1C#C)C       2.89713    1.301850    0.908510   2.8657   86.64 -0.2204 -0.0022  0.2183  1268.3534  0.135019 -380.870120 -380.860773 -380.859829 -380.905117  33.063 -1739.963230 -1749.207693 -1758.690609 -1625.680036
127225  gdb_127226                 Cc1cn(nc1C#N)C       2.88563    1.310810    0.911720   6.5801   80.10 -0.2534 -0.0245  0.2288  1241.0339  0.124901 -396.976196 -396.967239 -396.966295 -397.011158  30.813 -1657.922704 -1666.522714 -1675.412634 -1549.994921
127226  gdb_127227                 Cc1cn(ncc1=O)C       3.07963    1.388370    0.968680   5.4458   81.71 -0.2203 -0.0345  0.1859  1192.6972  0.136458 -418.044035 -418.035390 -418.034446 -418.077856  31.086 -1712.420605 -1722.104952 -1731.587868 -1597.143437
127227  gdb_127228                 Cc1cn(nnc1=O)C       3.10150    1.426930    0.989330   7.0162   77.67 -0.2281 -0.0549  0.1732  1159.7865  0.123723 -434.068629 -434.060103 -434.059159 -434.102142  30.557 -1579.249390 -1588.119230 -1597.009150 -1470.156323
127228  gdb_127229                 Cc1cn(nc1C=O)C       2.32464    1.433990    0.896910   5.5849   80.20 -0.2401 -0.0424  0.1978  1271.2817  0.135504 -418.045546 -418.036402 -418.035458 -418.080477  31.575 -1713.368771 -1722.739991 -1732.222907 -1598.788138
127229  gdb_127230                  Cc1cn(nc1CO)C       2.83696    1.206550    0.901870   3.0831   80.27 -0.2259  0.0217  0.2476  1319.7170  0.159285 -419.231783 -419.222022 -419.221078 -419.267205  34.230 -1829.891545 -1840.652697 -1851.321605 -1702.248057
127230  gdb_127231               CC(=O)c1cnn(c1)C       4.26962    1.032750    0.840330   2.3027   78.48 -0.2392 -0.0297  0.2095  1347.2741  0.136089 -418.057162 -418.048222 -418.047278 -418.091899  31.189 -1720.657916 -1730.157147 -1739.640063 -1605.955546
127231  gdb_127232               Cn1cc(cn1)C(=O)N       4.39394    1.039820    0.846570   2.0282   74.18 -0.2429 -0.0056  0.2373  1309.5856  0.125890 -434.125984 -434.117314 -434.116370 -434.160466  30.785 -1615.240169 -1624.019647 -1632.909567 -1506.755158
127232  gdb_127233                Cn1cc(cn1)C2CC2       5.46081    0.918760    0.843290   2.2452   84.46 -0.2144  0.0264  0.2408  1412.3804  0.160932 -382.079821 -382.071248 -382.070304 -382.114226  31.316 -1871.209875 -1882.717135 -1893.386043 -1743.184234
127233  gdb_127234              CN1C=C(C=N1)C1CN1       4.46739    0.992180    0.863830   3.3267   80.06 -0.2231  0.0159  0.2389  1349.8235  0.149838 -398.119316 -398.110805 -398.109861 -398.155092  30.257 -1747.389172 -1758.046157 -1768.122069 -1626.601219
127234  gdb_127235              CN1C=C(C=N1)C1CO1       5.72450    0.925070    0.845300   3.5446   77.13 -0.2294  0.0175  0.2469  1360.5265  0.136942 -418.001876 -417.993543 -417.992599 -418.036193  29.529 -1685.965453 -1695.845583 -1705.328499 -1570.999529
127235  gdb_127236                Cn1cc(cn1)N2CC2       4.85403    1.021820    0.884490   2.5141   81.08 -0.1979  0.0246  0.2225  1322.7037  0.149053 -398.111519 -398.103089 -398.102145 -398.145894  30.416 -1742.496484 -1753.204298 -1763.280210 -1620.829392
127236  gdb_127237               Cc1c(cn(n1)C)C=O       2.46161    1.362540    0.886800   3.0537   80.06 -0.2419 -0.0374  0.2045  1279.5822  0.135865 -418.054345 -418.045320 -418.044376 -418.088747  31.460 -1718.890223 -1728.336116 -1737.819032 -1603.977637
127237  gdb_127238               Cn1cc(c(n1)N)C=O       2.53373    1.366750    0.893710   3.3424   77.63 -0.2185 -0.0331  0.1854  1246.2692  0.125277 -434.104553 -434.095874 -434.094930 -434.138110  31.191 -1601.792024 -1610.565854 -1619.455774 -1492.726567
127238  gdb_127239               Cn1cc(c(n1)O)C=O       3.89832    1.216620    0.932690   5.3500   73.60 -0.2340 -0.0484  0.1855  1188.7267  0.113701 -453.989439 -453.981508 -453.980563 -454.022117  28.853 -1541.827891 -1550.182546 -1558.478842 -1438.948418
127239  gdb_127240                 Cn1cc(cn1)CC#C       3.77038    1.012630    0.806300   1.7489   80.55 -0.2311  0.0225  0.2536  1382.8573  0.135798 -380.858123 -380.849133 -380.848189 -380.893490  31.898 -1732.435005 -1741.903488 -1751.386404 -1618.383989
127240  gdb_127241                 Cn1cc(nn1)CC#C       3.98706    1.012180    0.815430   3.8898   76.60 -0.2491  0.0006  0.2497  1357.1682  0.123753 -396.898333 -396.889579 -396.888635 -396.933015  30.971 -1609.062970 -1617.790366 -1626.680286 -1500.959485
127241  gdb_127242                 Cn1cc(cn1)CC#N       3.80529    1.017910    0.811250   2.0926   75.64 -0.2473  0.0092  0.2565  1348.6503  0.125602 -396.966704 -396.958094 -396.957150 -397.002006  29.741 -1651.966388 -1660.784145 -1669.674065 -1544.251958
127242  gdb_127243                 Cn1cc(nn1)CC#N       4.03128    1.015710    0.819600   2.8569   71.74 -0.2663 -0.0128  0.2536  1324.2287  0.113473 -413.006182 -412.997786 -412.996842 -413.040865  28.854 -1528.135017 -1536.197880 -1544.494804 -1426.409533
127243  gdb_127244                 Cn1cc(cn1)CC=O       4.14301    0.886570    0.776090   2.1498   77.34 -0.2350 -0.0199  0.2150  1446.9371  0.135832 -418.037920 -418.028934 -418.027989 -418.074259  30.636 -1708.583388 -1718.053754 -1727.536042 -1594.886287
127244  gdb_127245                 Cn1cc(nn1)CC=O       4.58754    0.865620    0.786560   4.1475   73.35 -0.2447 -0.0249  0.2198  1429.5681  0.123740 -434.077469 -434.068689 -434.067745 -434.113321  29.756 -1584.796570 -1593.507022 -1602.396942 -1477.171246
127245  gdb_127246                  Cn1cc(cn1)CCO       5.30502    0.738460    0.688040   2.3704   79.61 -0.2293  0.0240  0.2533  1647.6505  0.159931 -419.223779 -419.214257 -419.213313 -419.259608  33.167 -1824.868963 -1835.780090 -1846.448998 -1697.480871
127246  gdb_127247                  Cn1cc(nn1)CCO       5.59460    0.747340    0.702390   3.5685   75.85 -0.2442  0.0011  0.2453  1608.7707  0.148027 -435.264595 -435.255316 -435.254372 -435.300092  32.208 -1701.877199 -1712.051630 -1722.127542 -1580.658148
127247  gdb_127248                Cc1c(cn(n1)C)CO       2.29406    1.342940    0.860820   1.6412   80.25 -0.2177  0.0343  0.2520  1346.8466  0.158694 -419.229908 -419.219923 -419.218979 -419.266283  34.439 -1828.714966 -1839.335556 -1850.004464 -1701.669494
127248  gdb_127249                Cn1cc(c(n1)N)CO       2.35899    1.341460    0.866370   1.4779   77.15 -0.1929  0.0391  0.2320  1315.0706  0.148108 -435.277971 -435.268244 -435.267300 -435.314020  34.048 -1710.270759 -1720.164066 -1730.239978 -1589.398093
127249  gdb_127250                Cn1cc(c(n1)O)CO       2.38225    1.343210    0.868780   1.0429   72.79 -0.2063  0.0338  0.2402  1293.3199  0.135809 -455.158816 -455.149361 -455.148417 -455.195125  32.865 -1647.770863 -1656.946300 -1666.429216 -1533.798913
127250  gdb_127251             CN1C=C(N)C(=N)C=N1       3.23340    1.389600    0.978630   3.6446   87.16 -0.1784 -0.0171  0.1614  1175.0979  0.138099 -414.198714 -414.190311 -414.189367 -414.232159  31.722 -1648.607960 -1658.443536 -1667.926452 -1532.734658
127251  gdb_127252             CN1C=C(N)C(=N)N=N1       3.24514    1.435730    1.002180   5.3446   82.90 -0.1935 -0.0331  0.1604  1138.6187  0.125703 -430.227770 -430.219543 -430.218599 -430.260411  31.130 -1518.236690 -1527.293528 -1536.183448 -1408.236245
127252  gdb_127253               Cn1cc(c(n1)C#C)N       3.03992    1.299430    0.916760   3.0175   84.41 -0.1961  0.0001  0.1962  1234.4999  0.124308 -396.914963 -396.905947 -396.905003 -396.949049  32.882 -1619.498445 -1628.061433 -1636.951353 -1511.020964
127253  gdb_127254               Cn1cc(c(n1)C#N)N       3.02437    1.309500    0.920080   6.5288   77.82 -0.2172 -0.0207  0.1965  1207.0073  0.114167 -413.021309 -413.012691 -413.011747 -413.055319  30.684 -1537.627346 -1545.550902 -1553.847826 -1435.479548
127254  gdb_127255               Cn1cc(c(=O)cn1)N       3.25986    1.390750    0.981620   5.4330   80.48 -0.1968 -0.0287  0.1681  1153.4420  0.125914 -434.097305 -434.089061 -434.088117 -434.130607  30.714 -1597.243838 -1606.290636 -1615.180556 -1488.018367
127255  gdb_127256               Cn1cc(c(=O)nn1)N       3.29321    1.433320    1.005500   7.3096   76.38 -0.2131 -0.0439  0.1692  1117.8730  0.113283 -450.123535 -450.115435 -450.114491 -450.156125  30.215 -1465.099228 -1473.347206 -1481.644130 -1361.804344
127256  gdb_127257               Cn1cc(c(n1)C=O)N       2.38101    1.440120    0.903380   6.0585   78.13 -0.2131 -0.0380  0.1751  1237.7127  0.124598 -434.090240 -434.081324 -434.080379 -434.124663  31.501 -1592.810487 -1601.435598 -1610.324891 -1484.288453
127257  gdb_127258                Cn1cc(c(n1)CO)N       3.11134    1.194080    0.908180   3.0310   77.47 -0.1899  0.0242  0.2140  1283.9189  0.148921 -435.277470 -435.268198 -435.267253 -435.311925  33.696 -1709.956377 -1720.135201 -1730.210485 -1588.083462
127258  gdb_127259                 Cn1cc(nn1)N=CN       7.43822    0.811450    0.735250   2.3708   82.04 -0.2003  0.0065  0.2068  1498.3104  0.125402 -430.256760 -430.247981 -430.247037 -430.290932  30.973 -1536.428176 -1545.138629 -1554.028549 -1427.388447
127259  gdb_127260               CC(=O)c1cn(nn1)C       4.43696    1.051550    0.859190   3.6035   74.47 -0.2481 -0.0416  0.2066  1310.7339  0.123751 -434.094725 -434.085900 -434.084955 -434.129268  30.398 -1595.624865 -1604.307080 -1613.196372 -1487.178132
127260  gdb_127261               Cn1cc(nn1)C(=N)N       4.52379    1.070630    0.871230   1.6051   75.45 -0.2285 -0.0089  0.2196  1286.9277  0.126060 -430.262828 -430.254316 -430.253372 -430.296510  30.807 -1540.235901 -1549.113898 -1558.003818 -1430.888692
127261  gdb_127262               Cn1cc(nn1)C(=O)N       4.59630    1.062070    0.867470   2.7075   70.18 -0.2493 -0.0161  0.2332  1270.0989  0.113672 -450.167792 -450.159230 -450.158285 -450.201739  29.987 -1492.870894 -1500.828963 -1509.125260 -1390.427540
127262  gdb_127263                Cn1cc(nn1)C2CC2       4.54202    0.998450    0.880160   4.1787   80.13 -0.2310  0.0038  0.2349  1347.1184  0.148855 -398.119604 -398.111229 -398.110285 -398.153776  30.396 -1747.569894 -1758.312221 -1768.388133 -1625.775418
127263  gdb_127264              CN1C=C(N=N1)C1CN1       5.89528    0.956560    0.879350   4.6280   77.34 -0.2266 -0.0042  0.2224  1325.8987  0.138116 -414.162411 -414.154276 -414.153332 -414.196006  29.194 -1625.827501 -1635.831249 -1645.314165 -1510.048325
127264  gdb_127265              CN1C=C(N=N1)C1CO1       4.66590    1.016350    0.887300   3.5374   72.64 -0.2462 -0.0032  0.2429  1290.8320  0.124920 -434.041170 -434.033067 -434.032123 -434.074930  28.585 -1562.018621 -1571.153897 -1580.043817 -1453.080548
127265  gdb_127266                Cn1cc(nn1)N2CC2       5.85472    0.993610    0.914640   2.9339   77.25 -0.2382  0.0016  0.2398  1293.4332  0.137182 -414.154062 -414.145882 -414.144938 -414.188566  29.330 -1620.588428 -1630.563939 -1640.046855 -1505.379658
127266  gdb_127267                 Cn1cc(cn1)NC=N       5.57528    0.935250    0.805090   4.5703   81.52 -0.1954  0.0192  0.2146  1391.3102  0.137951 -414.205548 -414.196820 -414.195876 -414.239824  31.201 -1652.896357 -1662.527992 -1672.010908 -1537.544515
127267  gdb_127268                 Cn1cc(nn1)NC=N       3.98853    1.092360    0.862190   2.2995   76.14 -0.2109  0.0055  0.2164  1292.5097  0.126292 -430.253238 -430.244879 -430.243935 -430.286812  29.931 -1534.218089 -1543.192096 -1552.082016 -1424.803110
127268  gdb_127269                 Cn1cc(cn1)NC=O       5.64016    0.937760    0.808290   5.6035   76.43 -0.2140  0.0075  0.2214  1361.7058  0.125741 -434.108385 -434.099908 -434.098964 -434.142533  29.887 -1604.196638 -1613.097226 -1621.987146 -1495.502039
127269  gdb_127270                 Cn1cc(nn1)NC=O       4.01735    1.097430    0.866700   1.0796   71.33 -0.2304 -0.0062  0.2242  1264.2540  0.113986 -450.154587 -450.146445 -450.145500 -450.188059  28.693 -1484.584638 -1492.806260 -1501.102557 -1381.843216
127270  gdb_127271             CN1C=C(O)C(=N)C=N1       3.33395    1.388670    0.986460   3.1200   81.91 -0.1947 -0.0292  0.1655  1149.3783  0.126082 -434.081265 -434.073313 -434.072368 -434.114325  29.742 -1587.178594 -1596.408624 -1605.297916 -1477.801265
127271  gdb_127272               Cn1cc(c(=O)cn1)O       3.35097    1.391360    0.989310   4.7089   75.25 -0.2165 -0.0416  0.1749  1128.1381  0.113969 -453.978518 -453.970731 -453.969787 -454.011524  28.662 -1534.974865 -1543.419881 -1551.716805 -1432.301215
127272  gdb_127273               Cn1cc(c(=O)nn1)O       3.36699    1.435440    1.012860   6.0773   70.97 -0.2362 -0.0593  0.1769  1093.5400  0.101499 -470.002954 -469.995375 -469.994431 -470.035195  27.992 -1401.704504 -1409.390862 -1417.094790 -1304.928183
127273  gdb_127274      CN1C=C([O-])C(C[NH3+])=N1       3.37964    1.186340    0.909540   1.4529   77.26 -0.1934  0.0272  0.2206  1280.2945  0.149724 -435.280402 -435.271568 -435.270624 -435.314258  32.501 -1711.796234 -1722.249906 -1732.325818 -1589.547440
127274  gdb_127275                Cn1cc(c(n1)CO)O       3.36544    1.185400    0.908740   1.9696   73.00 -0.2045  0.0185  0.2229  1258.7048  0.136861 -455.156663 -455.147860 -455.146916 -455.190625  32.037 -1646.419836 -1656.004409 -1665.487325 -1530.975123
127275  gdb_127276               CN1C=C(OC=N)C=N1       6.62552    0.829010    0.755360   3.2066   76.27 -0.2317  0.0063  0.2380  1464.8607  0.124906 -434.073220 -434.064623 -434.063679 -434.107901  29.838 -1582.130284 -1590.955571 -1599.845491 -1473.770147
127276  gdb_127277               CN1C=C(OC=N)N=N1       7.45320    0.845730    0.763980   3.8873   72.96 -0.2378 -0.0131  0.2247  1429.3036  0.113005 -450.116796 -450.108349 -450.107405 -450.151630  28.885 -1460.870445 -1468.900678 -1477.197602 -1358.983691
127277  gdb_127278                 Cn1cc(cn1)OC=O       6.35368    0.826730    0.758030   4.4008   70.69 -0.2472 -0.0073  0.2399  1435.8058  0.112603 -453.976108 -453.967672 -453.966728 -454.010715  28.842 -1533.462569 -1541.500331 -1549.797255 -1431.793560
127278  gdb_127279                 Cn1cc(nn1)OC=O       7.31842    0.841520    0.766780   5.9527   67.41 -0.2569 -0.0197  0.2371  1400.1153  0.100687 -470.017994 -470.009816 -470.008872 -470.051803  27.905 -1411.142239 -1418.452719 -1426.156647 -1315.349853
127279  gdb_127280               Cn1cc2c(n1)CC=C2       5.00139    1.266040    1.023330   1.7023   84.17 -0.2010  0.0014  0.2025  1146.2061  0.138680 -380.899742 -380.892309 -380.891365 -380.931959  28.380 -1758.551302 -1768.996817 -1778.479733 -1642.523633
127280  gdb_127281               Cn1cc2c(n1)C=CC2       4.99782    1.265900    1.023030   2.2469   84.18 -0.2062 -0.0029  0.2033  1146.9143  0.138797 -380.899980 -380.892562 -380.891617 -380.932230  28.285 -1758.700649 -1769.155576 -1778.637865 -1642.693688
127281  gdb_127282                Cn1cc2c(n1)CCC2       4.52770    1.209700    0.983830   1.9103   84.08 -0.2189  0.0228  0.2417  1223.7771  0.162660 -382.105411 -382.097511 -382.096567 -382.138165  29.864 -1887.267830 -1899.197404 -1909.866312 -1758.206172
127282  gdb_127283                Cn1cc2c(n1)NCC2       4.69158    1.234630    1.002660   2.0005   81.27 -0.1847  0.0307  0.2154  1185.3593  0.151364 -398.146099 -398.138284 -398.137340 -398.178777  29.416 -1764.195745 -1775.289477 -1785.365389 -1641.463770
127283  gdb_127284                Cn1cc2c(n1)OCC2       4.75918    1.250410    1.011080   3.3036   76.72 -0.2025  0.0239  0.2264  1161.0037  0.138717 -418.021847 -418.014086 -418.013142 -418.054770  28.379 -1698.497436 -1708.736500 -1718.219416 -1582.656764
127284  gdb_127285                Cn1cc2c(n1)COC2       4.86895    1.205620    0.984450   3.2604   76.58 -0.2253  0.0128  0.2381  1176.9453  0.138296 -418.016735 -418.008799 -418.007855 -418.050442  28.343 -1695.289610 -1705.418860 -1714.901776 -1579.940905
127285  gdb_127286             Cn1cc2c(n1)[nH]cn2       5.34363    1.323940    1.068260   1.6723   75.44 -0.2114 -0.0011  0.2103  1068.5959  0.116395 -413.015146 -413.007943 -413.006999 -413.047685  26.797 -1533.760008 -1542.571489 -1550.868413 -1430.689145
127286  gdb_127287                Cn1cc2c(n1)ocn2       5.42009    1.338540    1.080770   2.2904   70.72 -0.2314 -0.0174  0.2140  1044.3843  0.104021 -432.882930 -432.876022 -432.875078 -432.916211  25.219 -1463.064216 -1471.172260 -1478.876188 -1367.196529
127287  gdb_127288             Cn1cc2c(n1)[nH]nn2       5.52466    1.316390    1.070250   4.1210   71.84 -0.2343 -0.0341  0.2002  1048.6646  0.104139 -429.026721 -429.019727 -429.018782 -429.058692  25.877 -1392.419253 -1400.472704 -1408.176004 -1295.369339
127288  gdb_127289                Cn1cc2c(n1)onn2       5.41758    1.329190    1.074560   5.6345   69.06 -0.2556 -0.0610  0.1946  1031.0627  0.090428 -448.886283 -448.879256 -448.878312 -448.918091  25.602 -1316.564083 -1323.708273 -1330.819205 -1226.149448
127289  gdb_127290             Cn1cc2c(n1)nc[nH]2       5.33828    1.326150    1.069600   5.2295   75.66 -0.2145 -0.0029  0.2116  1067.8757  0.116305 -413.012869 -413.005674 -413.004730 -413.044769  26.940 -1532.331170 -1541.147671 -1549.444595 -1428.859328
127290  gdb_127291                Cn1cc2c(n1)CCN2       4.68465    1.230540    0.999930   2.0331   81.34 -0.1827  0.0263  0.2090  1187.2109  0.151278 -398.140911 -398.133152 -398.132208 -398.173265  29.474 -1760.940229 -1772.069101 -1782.145013 -1638.004940
127291  gdb_127292             Cn1cc2c(c1)nn[nH]2       5.43686    1.272130    1.037840   5.5951   76.30 -0.1976 -0.0176  0.1800  1089.1630  0.115382 -412.983385 -412.976090 -412.975146 -413.015234  27.538 -1513.829694 -1522.583445 -1530.880369 -1410.325850
127292  gdb_127293                Cn1cc2c(n1)nco2       5.41387    1.336420    1.079320   3.5793   70.92 -0.2369 -0.0202  0.2166  1045.2069  0.104079 -432.880255 -432.873452 -432.872507 -432.911930  25.240 -1461.385630 -1469.559562 -1477.262863 -1364.510163
127293  gdb_127294                Cn1cc2c(n1)CCO2       4.75222    1.243480    1.006990   0.6243   76.94 -0.1984  0.0202  0.2185  1163.3820  0.138490 -418.016181 -418.008440 -418.007495 -418.048885  28.552 -1694.941970 -1705.193584 -1714.675873 -1578.963874
127294  gdb_127295                Cn1cc2c(n1)OCO2       5.00967    1.285270    1.040680   2.0909   69.37 -0.1991  0.0198  0.2188  1098.2011  0.114476 -453.929656 -453.922213 -453.921269 -453.961876  27.104 -1504.313521 -1512.974400 -1521.271324 -1401.146648
127295  gdb_127296                Cn1cc2c(c1)onn2       5.35701    1.282620    1.041700   6.0961   73.09 -0.2188 -0.0444  0.1745  1071.1993  0.101970 -432.844620 -432.837373 -432.836429 -432.876988  26.862 -1439.024347 -1446.919665 -1454.623593 -1342.583743
127296  gdb_127297                Cn1cc2c(n1)nno2       5.38457    1.327790    1.072500   5.3200   69.35 -0.2472 -0.0647  0.1826  1032.6268  0.090244 -448.883563 -448.876490 -448.875546 -448.915502  25.714 -1314.857258 -1321.972583 -1329.083515 -1224.524828
127297  gdb_127298             CN1C=CC(=N)C(N)=N1       3.18608    1.436710    0.996810   3.2185   85.95 -0.1816 -0.0096  0.1720  1158.6456  0.138233 -414.209320 -414.200944 -414.200000 -414.242290  31.849 -1655.263320 -1665.115839 -1674.598755 -1539.091952
127298  gdb_127299             CN1C=CC(=N)C(O)=N1       3.12177    1.447640    0.995210   5.0428   80.92 -0.1930 -0.0205  0.1725  1142.4589  0.126041 -434.081390 -434.073230 -434.072286 -434.115224  30.238 -1587.257033 -1596.356541 -1605.246461 -1478.365396
127299  gdb_127300               CC(=O)c1ccn(n1)C       3.85784    1.113800    0.873740   4.7217   78.55 -0.2388 -0.0338  0.2050  1300.6330  0.135801 -418.057705 -418.048712 -418.047768 -418.092620  31.346 -1720.998653 -1730.464627 -1739.947543 -1606.407980
127300  gdb_127301               Cn1ccc(n1)C(=O)N       4.06830    1.116020    0.880670   4.8323   74.03 -0.2408 -0.0124  0.2284  1265.3220  0.125425 -434.129941 -434.121014 -434.120070 -434.165195  31.092 -1617.723222 -1626.341431 -1635.231351 -1509.722648
127301  gdb_127302                Cn1ccc(n1)C2CC2       5.13608    0.958090    0.867320   1.9027   84.67 -0.2184  0.0287  0.2471  1382.2456  0.160789 -382.083254 -382.074669 -382.073724 -382.117858  31.417 -1873.364114 -1884.863844 -1895.532124 -1745.463347
127302  gdb_127303              CN1C=CC(=N1)C1CN1       3.91927    1.106250    0.924570   3.7560   80.46 -0.2170  0.0143  0.2313  1280.6178  0.150007 -398.125164 -398.116798 -398.115853 -398.159535  30.198 -1751.058844 -1761.806819 -1771.882103 -1629.389242
127303  gdb_127304              CN1C=CC(=N1)C1CO1       4.04942    1.081420    0.908820   3.4569   76.71 -0.2363  0.0109  0.2472  1280.4724  0.136830 -418.002900 -417.994521 -417.993577 -418.038129  29.576 -1686.608023 -1696.459286 -1705.942202 -1572.214387
127304  gdb_127305                Cn1ccc(n1)N2CC2       4.29746    1.110920    0.930140   2.2078   81.20 -0.2027  0.0294  0.2321  1272.8600  0.149127 -398.118117 -398.109736 -398.108792 -398.152288  30.409 -1746.636789 -1757.375350 -1767.451262 -1624.841684
127305  gdb_127306               Cc1c(=O)ccn(n1)C       3.03578    1.433480    0.985590   5.2637   81.61 -0.2198 -0.0310  0.1888  1175.8314  0.136278 -418.046688 -418.038026 -418.037081 -418.081036  31.217 -1714.085387 -1723.759065 -1733.241354 -1599.138916
127306  gdb_127307               Cn1ccc(=O)c(n1)N       3.21437    1.436370    0.999300   4.4014   79.39 -0.1993 -0.0222  0.1771  1137.1414  0.125990 -434.108031 -434.099787 -434.098842 -434.140842  30.930 -1603.974500 -1613.021297 -1621.910590 -1494.440921
127307  gdb_127308               Cn1ccc(=O)c(n1)O       3.12146    1.450820    0.996680   6.3686   74.75 -0.2148 -0.0308  0.1840  1123.0034  0.113751 -453.976673 -453.968750 -453.967806 -454.009543  29.277 -1533.817111 -1542.176786 -1550.473710 -1431.058120
127308  gdb_127309                 Cn1ccc(n1)CC#C       5.32263    0.893800    0.804000   2.4710   81.44 -0.2353  0.0206  0.2559  1417.6530  0.135650 -380.860785 -380.851784 -380.850840 -380.896452  31.986 -1734.105434 -1743.567014 -1753.049930 -1620.242671
127309  gdb_127310                 Cn1ccc(n1)CC#N       5.15029    0.896270    0.815290   5.2568   76.44 -0.2515  0.0066  0.2582  1382.1099  0.125480 -396.969649 -396.961044 -396.960100 -397.005169  29.816 -1653.814402 -1662.635296 -1671.525216 -1546.236769
127310  gdb_127311                 Cn1ccc(n1)CC=O       4.86291    0.852820    0.785040   4.3667   77.53 -0.2357 -0.0196  0.2161  1448.2905  0.135713 -418.041173 -418.032215 -418.031271 -418.077212  30.731 -1710.624675 -1720.112611 -1729.595527 -1596.739321
127311  gdb_127312                  Cn1ccc(n1)CCO       4.80063    0.779920    0.713040   2.9861   79.71 -0.2329  0.0249  0.2578  1601.2816  0.159712 -419.226491 -419.216925 -419.215981 -419.262762  33.288 -1826.570767 -1837.454284 -1848.123192 -1699.460034
127312  gdb_127313                 Cn1ccc(n1)NC=N       5.47521    0.958000    0.819550   1.5975   81.50 -0.1988  0.0175  0.2163  1371.8907  0.138207 -414.214546 -414.205927 -414.204982 -414.248778  30.932 -1658.542683 -1668.242717 -1677.725005 -1543.163230
127313  gdb_127314                 Cn1ccc(n1)NC=O       5.53168    0.960380    0.822550   3.5376   76.31 -0.2180  0.0051  0.2231  1342.4542  0.125944 -434.117146 -434.108748 -434.107804 -434.151284  29.683 -1609.694244 -1618.644405 -1627.534325 -1500.993370
127314  gdb_127315               CN1C=CC(OC=N)=N1       4.54023    0.962650    0.801180   4.8578   76.30 -0.2279  0.0052  0.2331  1381.7483  0.125033 -434.082309 -434.073718 -434.072774 -434.116998  29.854 -1587.833713 -1596.662765 -1605.552685 -1479.478597
127315  gdb_127316                 Cn1ccc(n1)OC=O       4.56854    0.953350    0.801920   5.9442   70.70 -0.2451 -0.0040  0.2411  1356.7040  0.112721 -453.984266 -453.975886 -453.974942 -454.018669  28.856 -1538.581787 -1546.654690 -1554.951614 -1436.784767
127316  gdb_127317               Cn1ccc2c1cn[nH]2       3.38977    1.657080    1.120860   2.7535   78.05 -0.1983  0.0138  0.2120  1031.9720  0.128001 -396.956066 -396.948628 -396.947684 -396.988385  28.039 -1645.290947 -1654.844144 -1663.734064 -1535.704658
127317  gdb_127318                  Cn1ccc2c1cno2       3.43334    1.653850    1.124100   5.1617   74.36 -0.2170 -0.0118  0.2052  1015.9870  0.115064 -416.806931 -416.799795 -416.798851 -416.839086  26.696 -1563.978331 -1572.832483 -1581.129407 -1461.026695
127318  gdb_127319               Cn1ccc2c1nn[nH]2       3.36912    1.731400    1.152100   3.8085   74.39 -0.2142 -0.0078  0.2064   995.6413  0.115940 -412.993069 -412.985829 -412.984885 -413.025290  26.968 -1519.906492 -1528.694755 -1536.991679 -1416.636080
127319  gdb_127320                  Cn1ccc2c1nno2       3.37828    1.727320    1.151230   5.3250   71.44 -0.2311 -0.0393  0.1918   982.6890  0.102287 -432.849379 -432.842126 -432.841182 -432.882422  26.453 -1442.010662 -1449.902215 -1457.606143 -1345.993627
127320  gdb_127321               Cn1ccc2c1[nH]nc2       3.31412    1.699170    1.131320   4.0175   77.27 -0.1961  0.0271  0.2231  1025.2865  0.127443 -396.951815 -396.944092 -396.943147 -396.985160  28.393 -1642.623407 -1651.997764 -1660.887056 -1533.680942
127321  gdb_127322               Cn1ccc2c1[nH]nn2       3.40858    1.700330    1.142650   6.2671   73.75 -0.2113  0.0019  0.2133  1001.6282  0.115261 -412.984852 -412.977386 -412.976442 -413.018450  27.370 -1514.750250 -1523.396697 -1531.693621 -1412.343919
127322  gdb_127323                  Cn1ccc2c1onc2       3.29643    1.743020    1.148600   3.7406   73.63 -0.2133  0.0019  0.2152  1000.4651  0.114879 -416.807058 -416.799854 -416.798910 -416.839107  26.915 -1564.058025 -1572.869506 -1581.166430 -1461.039872
127323  gdb_127324               CN1C=CC2=C1ON=N2       3.53194    1.336120    0.975390   3.9228   79.64 -0.1978 -0.0665  0.1313  1125.4754  0.100906 -432.889581 -432.881448 -432.880504 -432.922653  28.950 -1467.237779 -1474.577124 -1482.281052 -1371.238942
127324  gdb_127325                  Cn1ccn2c1nnc2       3.40584    1.788180    1.181520   5.9791   72.95 -0.2079  0.0067  0.2146   977.8208  0.115592 -413.006027 -412.998858 -412.997914 -413.038098  26.611 -1528.037753 -1536.870570 -1545.167494 -1424.673216
127325  gdb_127326                  Cn1ccn2c1ncn2       3.45294    1.798760    1.191710   4.4007   72.76 -0.2178  0.0130  0.2308   972.5562  0.116312 -413.019779 -413.012666 -413.011722 -413.052078  26.161 -1536.667257 -1545.535214 -1553.832138 -1433.445792
127326  gdb_127327                  Cn1ccn2c1nnn2       3.49970    1.788360    1.192660   7.1446   69.06 -0.2352 -0.0132  0.2220   955.8018  0.103535 -429.031513 -429.024521 -429.023577 -429.063531  25.511 -1395.426276 -1403.480982 -1411.184910 -1298.405855
127327  gdb_127328             CN1C=NC(=N)C(C)=N1       3.03058    1.478350    1.006020   4.3342   82.80 -0.2189 -0.0353  0.1836  1161.0849  0.137214 -414.207906 -414.199416 -414.198472 -414.241282  30.969 -1654.376023 -1664.157006 -1673.639922 -1538.459423
127328  gdb_127329             CN1C=NC(=N)C(N)=N1       3.20647    1.484030    1.021240   3.4962   80.34 -0.2009 -0.0169  0.1840  1121.3404  0.126684 -430.270694 -430.262411 -430.261467 -430.303522  30.825 -1545.171887 -1554.193583 -1563.083503 -1435.288786
127329  gdb_127330               CC(=O)c1ncn(n1)C       4.23086    1.100790    0.883100   5.0497   73.78 -0.2432 -0.0438  0.1994  1283.2541  0.124350 -434.114414 -434.105677 -434.104733 -434.148790  30.149 -1607.979890 -1616.717325 -1625.607245 -1499.428363
127330  gdb_127331               Cn1cnc(n1)C(=N)N       4.30010    1.120090    0.895150   3.7079   74.92 -0.2258 -0.0129  0.2129  1260.5244  0.126626 -430.281844 -430.273444 -430.272500 -430.315362  30.487 -1552.168612 -1561.116890 -1570.006810 -1442.718492
127331  gdb_127332               Cn1cnc(n1)C(=O)N       4.35821    1.113600    0.891960   5.1441   69.58 -0.2436 -0.0205  0.2231  1242.8464  0.114236 -450.187655 -450.179164 -450.178219 -450.221492  29.751 -1505.335105 -1513.337727 -1521.634024 -1402.822725
127332  gdb_127333                Cn1cnc(n1)C2CC2       5.45953    0.982080    0.895770   2.5782   80.36 -0.2331  0.0156  0.2487  1334.6128  0.149806 -398.149790 -398.141558 -398.140613 -398.183303  30.014 -1766.511881 -1777.343941 -1787.419226 -1644.303876
127333  gdb_127334              CN1C=NC(=N1)C1CN1       5.61144    0.991140    0.901330   4.3072   76.80 -0.2286  0.0054  0.2340  1300.0538  0.138832 -414.190115 -414.182065 -414.181121 -414.223468  28.918 -1643.212010 -1653.269097 -1662.752013 -1527.280977
127334  gdb_127335              CN1C=NC(=N1)C1CO1       5.66889    0.983130    0.891440   4.0570   72.79 -0.2513  0.0032  0.2545  1292.9969  0.125730 -434.067084 -434.059080 -434.058135 -434.100549  28.269 -1578.279889 -1587.477288 -1596.366581 -1469.156701
127335  gdb_127336                Cn1cnc(n1)N2CC2       4.70528    1.106450    0.939050   2.8902   76.76 -0.2141  0.0160  0.2301  1248.9515  0.138016 -414.182920 -414.174812 -414.173868 -414.216525  29.062 -1638.697083 -1648.717774 -1658.200690 -1522.924182
127336  gdb_127337               Cc1c(=O)ncn(n1)C       3.07019    1.474710    1.008660   5.7785   76.47 -0.2343 -0.0467  0.1876  1140.6337  0.124757 -434.103758 -434.095367 -434.094422 -434.137128  30.120 -1601.293154 -1610.247707 -1619.137000 -1492.110353
127337  gdb_127338               Cn1cnc(=O)c(n1)N       3.25192    1.480780    1.024160   5.2418   74.04 -0.2192 -0.0307  0.1884  1100.6670  0.114275 -450.166707 -450.158518 -450.157574 -450.199549  29.948 -1492.190047 -1500.382177 -1508.679101 -1389.053295
127338  gdb_127339               Cn1cnc(=O)c(n1)O       3.33193    1.482650    1.032750   5.1000   68.93 -0.2456 -0.0481  0.1975  1076.8807  0.102800 -470.043743 -470.036306 -470.035362 -470.075868  27.427 -1427.299968 -1435.075432 -1442.779360 -1330.450857
127339  gdb_127340                 Cn1cnc(n1)CC#C       4.66463    0.922510    0.872930   3.3895   76.87 -0.2542  0.0072  0.2614  1354.7976  0.124542 -396.923262 -396.914578 -396.913633 -396.957861  30.688 -1624.706142 -1633.477463 -1642.366756 -1516.550574
127340  gdb_127341                 Cn1cnc(n1)CC#N       4.66265    0.926370    0.874830   6.2127   71.85 -0.2746 -0.0077  0.2669  1323.9170  0.114357 -413.031581 -413.023289 -413.022345 -413.066056  28.523 -1544.073118 -1552.201242 -1560.498166 -1442.217112
127341  gdb_127342                 Cn1cnc(n1)CC=O       4.90104    0.858000    0.790610   5.1354   72.54 -0.2426 -0.0198  0.2228  1428.2374  0.124412 -434.104374 -434.095692 -434.094748 -434.139465  29.538 -1601.679699 -1610.451648 -1619.341568 -1493.576842
127342  gdb_127343                  Cn1cnc(n1)CCO       5.53122    0.775280    0.716590   3.4653   75.22 -0.2514  0.0123  0.2636  1577.4627  0.148553 -435.291112 -435.281831 -435.280886 -435.326544  32.000 -1718.516855 -1728.690031 -1738.765316 -1597.257016
127343  gdb_127344                 Cn1cnc(n1)N=CN       6.92703    0.843260    0.755500   1.6119   81.31 -0.2036  0.0062  0.2098  1464.9432  0.126141 -430.284149 -430.275456 -430.274512 -430.318012  30.663 -1553.615020 -1562.379438 -1571.269358 -1444.381391
127344  gdb_127345                 Cn1cnc(n1)NC=N       6.85266    0.843870    0.754920   4.4966   78.67 -0.2123  0.0066  0.2189  1459.9585  0.126910 -430.281783 -430.273371 -430.272427 -430.315448  29.690 -1552.130334 -1561.071082 -1569.961002 -1442.772458
127345  gdb_127346                 Cn1cnc(n1)NC=O       5.87072    0.957740    0.827710   5.2104   72.15 -0.2322 -0.0027  0.2295  1325.0075  0.114373 -450.173459 -450.165206 -450.164262 -450.207583  28.531 -1496.426987 -1504.578957 -1512.875881 -1394.094702
127346  gdb_127347               CN1C=NC(OC=N)=N1       6.98078    0.877910    0.783700   5.3659   72.22 -0.2419 -0.0008  0.2411  1399.6390  0.113864 -450.146094 -450.137766 -450.136822 -450.180410  28.500 -1479.255204 -1487.360110 -1495.657034 -1377.043400
127347  gdb_127348                 Cn1cnc(n1)OC=O       6.96225    0.872140    0.782460   6.4940   66.74 -0.2598 -0.0102  0.2495  1374.2121  0.101474 -470.047109 -470.038963 -470.038019 -470.081061  27.565 -1429.412164 -1436.742724 -1444.446652 -1333.709511
127348  gdb_127349               Cn1cnc2c1cn[nH]2       3.51492    1.664640    1.137760   3.3238   73.29 -0.2167  0.0010  0.2177  1005.7251  0.117010 -413.014584 -413.007538 -413.006594 -413.046161  26.493 -1533.407348 -1542.317348 -1550.614272 -1429.732821
127349  gdb_127350                  Cn1cnc2c1cno2       3.56496    1.664120    1.142720   6.3367   69.53 -0.2335 -0.0246  0.2089   989.1816  0.103927 -432.863635 -432.856832 -432.855888 -432.895094  25.285 -1450.956430 -1459.130362 -1466.834290 -1353.945421
127350  gdb_127351               Cn1cnc2c1nn[nH]2       3.48561    1.736110    1.167420   3.1670   69.53 -0.2316 -0.0203  0.2113   970.9311  0.104792 -429.048156 -429.041254 -429.040310 -429.079782  25.493 -1405.869909 -1413.981090 -1421.685018 -1308.603504
127351  gdb_127352                  Cn1cnc2c1nno2       3.49256    1.735770    1.168060   5.8610   66.57 -0.2461 -0.0524  0.1936   957.4956  0.091031 -448.902552 -448.895644 -448.894700 -448.934153  25.164 -1326.773027 -1333.991890 -1341.102822 -1236.228498
127352  gdb_127353               Cn1cnc2c1[nH]nc2       3.41952    1.702960    1.145050   5.3912   73.04 -0.2150  0.0132  0.2282  1001.0575  0.116383 -413.006723 -412.999428 -412.998484 -413.038620  26.948 -1528.474500 -1537.228250 -1545.525174 -1425.000775
127353  gdb_127354               Cn1cnc2c1[nH]nn2       3.52593    1.708260    1.159200   7.7632   69.51 -0.2293 -0.0112  0.2181   976.2398  0.104103 -429.039459 -429.032414 -429.031469 -429.071130  25.988 -1400.412463 -1408.433910 -1416.137211 -1303.174296
127354  gdb_127355                  Cn1cnc2c1onc2       3.39331    1.744840    1.160770   4.0637   69.42 -0.2307 -0.0110  0.2197   977.5138  0.103468 -432.859821 -432.852850 -432.851906 -432.891695  25.610 -1448.563111 -1456.631622 -1464.335550 -1351.812518
127355  gdb_127356               CN1C=NC2=C1ON=N2       3.62744    1.348140    0.989030   3.3300   75.41 -0.2193 -0.0779  0.1414  1098.7892  0.089699 -448.948899 -448.941001 -448.940057 -448.981912  27.466 -1355.856186 -1362.453816 -1369.564748 -1266.197700
127356  gdb_127357               Cn1cnc2c1n[nH]c2       3.38300    1.742570    1.158530   1.6844   73.86 -0.2112 -0.0007  0.2104   992.8185  0.116825 -413.013080 -413.005994 -413.005050 -413.044834  26.584 -1532.463574 -1541.348474 -1549.645398 -1428.900116
127357  gdb_127358                  Cn1cnc2c1noc2       3.39825    1.735310    1.157100   3.1321   69.98 -0.2293 -0.0314  0.1979   978.8758  0.103637 -432.860327 -432.853458 -432.852513 -432.891990  25.459 -1448.880630 -1457.013147 -1464.716448 -1351.997633
127358  gdb_127359               Cn1cnc2c1c[nH]n2       3.51605    1.675660    1.143020   5.5761   73.92 -0.2126 -0.0026  0.2100  1003.1946  0.116794 -413.010570 -413.003545 -413.002601 -413.042123  26.588 -1530.888527 -1539.811705 -1548.108629 -1427.198939
127359  gdb_127360                  Cn1cnc2c1con2       3.52477    1.669500    1.141080   6.7404   69.96 -0.2301 -0.0341  0.1960   989.7095  0.103634 -432.857036 -432.850226 -432.849282 -432.888504  25.448 -1446.815498 -1454.985038 -1462.688966 -1349.810137
127360  gdb_127361                  Cn1cnc2c1non2       3.48238    1.741050    1.169310   6.1741   66.02 -0.2642 -0.0634  0.2008   956.8201  0.091420 -448.882492 -448.875761 -448.874817 -448.914038  24.642 -1314.185196 -1321.515129 -1328.626061 -1223.606154
127361  gdb_127362               CN1C=NN(C=O)C1=N       3.69156    1.295420    0.964700   4.3945   71.95 -0.2243 -0.0332  0.1911  1151.8951  0.113314 -450.153114 -450.144755 -450.143811 -450.186835  29.247 -1483.660317 -1491.745770 -1500.042694 -1381.075145
127362  gdb_127363                Cn1cnn(c1=O)C=O       3.73069    1.304510    0.972510   5.4156   66.80 -0.2495 -0.0396  0.2100  1130.6184  0.101631 -470.062866 -470.054816 -470.053871 -470.096064  27.921 -1439.299823 -1446.690624 -1454.393925 -1343.124029
127363  gdb_127364                  Cn1cnn2c1ncc2       3.42976    1.804360    1.191200   3.1883   73.04 -0.2083  0.0076  0.2160   974.8168  0.116289 -413.013771 -413.006703 -413.005758 -413.045766  26.187 -1532.897183 -1541.793378 -1550.089675 -1429.484955
127364  gdb_127365                  Cn1cnn2c1nnc2       3.49194    1.793480    1.193820   5.5548   68.63 -0.2329 -0.0118  0.2212   955.9506  0.104293 -429.043801 -429.036891 -429.035947 -429.075653  25.167 -1403.137107 -1411.243268 -1418.947196 -1306.012519
127365  gdb_127366                  Cn1cnn2c1ncn2       3.54607    1.808440    1.206770   5.2591   68.37 -0.2466 -0.0053  0.2413   949.6223  0.104982 -429.056153 -429.049322 -429.048378 -429.088045  24.730 -1410.888098 -1419.043833 -1426.747761 -1313.788610
127366  gdb_127367                  Cn1cnn2c1nnn2       3.59461    1.796760    1.207100   7.5630   64.73 -0.2658 -0.0304  0.2354   933.4497  0.092081 -445.066046 -445.059305 -445.058361 -445.097809  24.151 -1268.491873 -1275.814903 -1282.925835 -1177.688811
127367  gdb_127368               CN1C=NNC(=N)C1=N       2.47752    1.888150    1.078700   2.6442   77.21 -0.2111 -0.0237  0.1874  1061.7851  0.127318 -430.257258 -430.249229 -430.248284 -430.289944  29.954 -1536.740676 -1545.921760 -1554.811052 -1426.768468
127368  gdb_127369               CN1C=NNC(=N)C1=O       2.48852    1.887210    1.080500   4.1596   73.01 -0.2198 -0.0366  0.1832  1046.8223  0.114374 -450.149770 -450.141671 -450.140727 -450.182984  29.303 -1481.561927 -1489.810532 -1498.107456 -1378.658608
127369  gdb_127370               CN1C=NNC(=O)C1=N       2.50329    1.880800    1.081140   3.4918   71.79 -0.2261 -0.0365  0.1897  1042.2923  0.115437 -450.161757 -450.153983 -450.153039 -450.194193  28.694 -1489.083877 -1497.536423 -1505.833347 -1385.692357
127370  gdb_127371               CN1C=NOC(=N)C1=N       2.51078    1.878930    1.081930   2.9191   72.79 -0.2404 -0.0456  0.1948  1046.1304  0.113812 -450.107781 -450.099807 -450.098863 -450.140680  29.064 -1455.213451 -1463.540496 -1471.837420 -1352.112468
127371  gdb_127372               CN1C=NOC(=N)C1=O       2.52036    1.871070    1.081240   4.3284   68.82 -0.2535 -0.0587  0.1948  1033.3607  0.100782 -469.999147 -469.991039 -469.990095 -470.033109  28.433 -1399.315577 -1406.669983 -1414.373911 -1303.619200
127372  gdb_127373               CN1C=NOC(=O)C1=N       2.52841    1.877880    1.084840   4.7956   67.60 -0.2536 -0.0608  0.1928  1027.2324  0.101652 -470.006479 -469.998694 -469.997750 -470.039130  28.098 -1403.916473 -1411.473564 -1419.177492 -1307.397431
127373  gdb_127374                Cn1cnoc(=O)c1=O       2.53707    1.866480    1.082760   6.0359   63.32 -0.2721 -0.0735  0.1987  1015.7002  0.088651 -489.897396 -489.889459 -489.888515 -489.931272  27.518 -1347.736847 -1354.310004 -1361.420936 -1258.724068
127374  gdb_127375                CN1CC1C1=CC=NN1       3.76389    1.123520    1.081220   1.5159   78.57 -0.2321  0.0131  0.2452  1181.3420  0.149862 -398.114672 -398.106599 -398.105655 -398.148244  30.180 -1744.475020 -1755.406854 -1765.482766 -1622.304038
127375  gdb_127376                CN1CC1C1=CC=NO1       3.85922    1.164860    1.087560   1.8855   76.98 -0.2327 -0.0199  0.2128  1152.1718  0.136722 -417.968629 -417.960786 -417.959842 -418.001535  29.231 -1665.102662 -1675.290270 -1684.773186 -1549.251323
127376  gdb_127377                CN1CC1C1=CN=NN1       3.86398    1.100620    1.089980   3.9633   74.93 -0.2422 -0.0090  0.2333  1164.7470  0.137666 -414.150050 -414.142094 -414.141150 -414.184010  29.199 -1618.070862 -1628.186935 -1637.669851 -1502.520727
127377  gdb_127378                CN1CC1C1=CN=NO1       3.98205    1.154720    1.069190   2.8472   73.84 -0.2439 -0.0452  0.1987  1140.0131  0.124125 -434.010097 -434.002267 -434.001323 -434.042947  28.852 -1542.520033 -1551.826619 -1560.716539 -1433.010928
127378  gdb_127379                CN1CC1C1=CNN=C1       3.81363    1.066750    1.053610   1.7453   78.36 -0.2201  0.0161  0.2362  1210.3883  0.149877 -398.113135 -398.105049 -398.104105 -398.146710  30.236 -1743.510539 -1754.434215 -1764.510127 -1621.341439
127379  gdb_127380                CN1CC1C1=CNN=N1       3.90762    1.133540    1.067770   3.7092   75.64 -0.2209 -0.0061  0.2148  1165.0315  0.137850 -414.152817 -414.144990 -414.144046 -414.185672  29.228 -1619.807179 -1630.004201 -1639.487117 -1503.563647
127380  gdb_127381                CN1CC1C1=CON=C1       3.84903    1.067560    1.037300   2.0137   74.62 -0.2339 -0.0182  0.2157  1199.4338  0.136640 -417.962228 -417.954325 -417.953381 -417.995541  29.220 -1661.085976 -1671.235935 -1680.718851 -1545.490034
127381  gdb_127382                CN1CC1C1=CON=N1       3.91409    1.125090    1.060840   2.3133   72.03 -0.2349 -0.0449  0.1900  1154.4304  0.124186 -434.007136 -433.999335 -433.998391 -434.040060  28.727 -1540.661979 -1549.986763 -1558.876683 -1431.199309
127382  gdb_127383                CN1CC1C1=NC=NN1       3.95703    1.144400    1.069470   1.6294   75.35 -0.2328 -0.0005  0.2323  1160.0247  0.138711 -414.180866 -414.173087 -414.172142 -414.213674  28.880 -1637.408179 -1647.635321 -1657.117610 -1521.135154
127383  gdb_127384                CN1CC1C1=NC=NO1       3.95158    1.195490    1.098200   0.9609   72.43 -0.2466 -0.0347  0.2119  1120.8575  0.125326 -434.032848 -434.025200 -434.024256 -434.065579  28.040 -1556.796491 -1566.217283 -1575.107203 -1447.212712
127384  gdb_127385                CN1CC1C1=NNC=C1       3.81607    1.125850    1.076880   3.1528   79.14 -0.2150  0.0142  0.2291  1184.9195  0.149894 -398.116597 -398.108606 -398.107662 -398.149567  30.293 -1745.682975 -1756.666265 -1766.742177 -1623.134232
127385  gdb_127386                CN1CC1C1=NNC=N1       3.90892    1.153950    1.085810   3.7596   74.93 -0.2222  0.0003  0.2225  1154.0917  0.138457 -414.178989 -414.171191 -414.170247 -414.211871  29.013 -1636.230345 -1646.445564 -1655.928480 -1520.003756
127386  gdb_127387                CN1CC1C1=NNN=C1       3.92999    1.122600    1.067480   1.1201   74.97 -0.2266 -0.0114  0.2151  1167.4952  0.138463 -414.157928 -414.150104 -414.149160 -414.190896  28.988 -1623.014378 -1633.213282 -1642.696198 -1506.841754
127387  gdb_127388                CN1CC1C1=NOC=C1       3.84971    1.124420    1.076840   2.1014   75.33 -0.2317 -0.0189  0.2127  1168.7406  0.136709 -417.966268 -417.958440 -417.957496 -417.999312  29.235 -1663.621113 -1673.818134 -1683.301050 -1547.856370
127388  gdb_127389                CN1CC1C1=NOC=N1       3.95078    1.151240    1.082200   0.9301   71.21 -0.2385 -0.0341  0.2044  1139.7568  0.125236 -434.030544 -434.022885 -434.021941 -434.063469  28.059 -1555.350710 -1564.764600 -1573.654520 -1445.888668
127389  gdb_127390                CN1CC1C1=NON=C1       3.94372    1.118890    1.061480   2.3485   71.64 -0.2442 -0.0519  0.1922  1156.3869  0.124605 -433.990132 -433.982418 -433.981474 -434.023141  28.320 -1529.991816 -1539.371193 -1548.261113 -1420.582485
127390  gdb_127391                CN1CC1C1=NON=N1       4.00871    1.145420    1.071780   2.1723   68.27 -0.2522 -0.0764  0.1758  1127.3999  0.112154 -450.033984 -450.026358 -450.025414 -450.066845  27.712 -1408.905170 -1417.450587 -1425.747511 -1305.780341
127391  gdb_127392               CN1Cc2cn[nH]c2C1       4.75435    1.214340    0.992230   2.4055   78.80 -0.2083  0.0245  0.2328  1176.9943  0.151212 -398.132929 -398.125377 -398.124433 -398.164865  29.015 -1755.931452 -1767.190218 -1777.266130 -1632.733865
127392  gdb_127393                  CN1Cc2cnoc2C1       4.76301    1.224680    0.999910   3.3174   75.14 -0.2190 -0.0096  0.2094  1155.8173  0.137942 -417.982756 -417.975364 -417.974419 -418.014651  28.066 -1673.967481 -1684.438096 -1693.920385 -1557.481731
127393  gdb_127394             CN1Cc2c(nn[nH]2)C1       4.79497    1.238190    1.010040   4.4817   75.11 -0.2174 -0.0013  0.2162  1144.1060  0.138890 -414.167185 -414.159772 -414.158827 -414.199056  28.151 -1628.823229 -1639.280039 -1648.762327 -1511.962228
127394  gdb_127395              CN1CC2=C(C1)N=NO2       3.04167    1.244900    0.903860   3.8522   79.85 -0.2283 -0.0671  0.1612  1232.7437  0.123688 -434.055379 -434.046943 -434.045999 -434.088766  30.238 -1570.934896 -1579.861212 -1588.751132 -1461.762763
127395  gdb_127396               CN1Cc2c[nH]nc2C1       4.72081    1.230720    1.000960   2.1094   79.08 -0.2034  0.0200  0.2234  1169.9086  0.150969 -398.136193 -398.128660 -398.127716 -398.168035  29.206 -1757.979641 -1769.250330 -1779.326242 -1634.723068
127396  gdb_127397                  CN1Cc2conc2C1       4.76809    1.224410    0.998670   3.3558   75.00 -0.2202 -0.0118  0.2084  1154.9144  0.137864 -417.986302 -417.978971 -417.978027 -418.018065  28.136 -1676.192628 -1686.701521 -1696.184437 -1559.624046
127397  gdb_127398             CN1Cc2c(n[nH]n2)C1       4.77758    1.255630    1.020030   0.8370   74.92 -0.2138 -0.0070  0.2068  1136.0824  0.139331 -414.175976 -414.168596 -414.167652 -414.207757  28.091 -1634.339660 -1644.817178 -1654.300094 -1517.422184
127398  gdb_127399                CN1Cc2c(non2)C1       4.77104    1.249970    1.015610   4.4051   71.24 -0.2340 -0.0453  0.1887  1124.1133  0.125551 -434.010527 -434.003287 -434.002343 -434.042249  27.456 -1542.789862 -1552.466679 -1561.356599 -1432.572927
127399  gdb_127400               CN1CCc2c1cn[nH]2       3.05726    1.626260    1.098190   2.8028   78.99 -0.1803  0.0265  0.2068  1084.1450  0.151471 -398.133601 -398.126039 -398.125095 -398.165471  29.246 -1756.353138 -1767.605629 -1777.681541 -1633.114135
127400  gdb_127401                  CN1CCc2c1cno2       3.08364    1.624530    1.101010   3.8486   75.31 -0.1966 -0.0068  0.1898  1068.3873  0.138237 -417.982991 -417.975610 -417.974666 -418.014813  28.217 -1674.114946 -1684.592464 -1694.075380 -1557.583387
127401  gdb_127402               CN1CCc2c1nn[nH]2       3.03570    1.696680    1.125290   4.6826   75.44 -0.1919  0.0022  0.1942  1049.3976  0.139306 -414.171484 -414.164018 -414.163074 -414.203381  28.309 -1631.520890 -1641.944442 -1651.427358 -1514.676204
127402  gdb_127403                  CN1CCc2c1nno2       3.04018    1.694640    1.126390   4.6708   72.31 -0.2056 -0.0363  0.1693  1035.2209  0.125431 -434.025851 -434.018367 -434.017423 -434.057787  28.085 -1552.405810 -1561.929514 -1570.819434 -1442.323161
127403  gdb_127404               CN1CCc2c1[nH]nc2       2.99361    1.667610    1.106880   3.3377   79.18 -0.1842  0.0420  0.2262  1078.3499  0.151412 -398.136807 -398.129129 -398.128185 -398.168835  29.410 -1758.364932 -1769.544632 -1779.620544 -1635.225076
127404  gdb_127405               CN1CCc2c1[nH]nn2       3.05904    1.671310    1.116420   5.4041   75.79 -0.1973  0.0152  0.2124  1055.0811  0.139007 -414.171229 -414.163686 -414.162742 -414.203187  28.622 -1631.360875 -1641.736109 -1651.219025 -1514.554467
127405  gdb_127406                  CN1CCc2c1onc2       2.96999    1.706930    1.116880   4.1392   76.41 -0.1958  0.0129  0.2087  1057.6703  0.138346 -417.992417 -417.984877 -417.983933 -418.024468  28.386 -1680.029846 -1690.407590 -1699.890506 -1563.641986
127406  gdb_127407                CN1CCC2=C1ON=N2       3.19985    1.308910    0.947450   4.7523   80.43 -0.2178 -0.0557  0.1621  1184.9692  0.124703 -434.085695 -434.076991 -434.076046 -434.119706  30.189 -1589.958459 -1598.716602 -1607.605894 -1481.177891
127407  gdb_127408               CN1CCc2c1n[nH]c2       2.97203    1.700970    1.116090   1.8440   79.37 -0.1830  0.0313  0.2143  1072.1640  0.151123 -398.143999 -398.136213 -398.135269 -398.176094  29.720 -1762.877976 -1773.989906 -1784.065818 -1639.780163
127408  gdb_127409                  CN1CCc2c1noc2       2.98431    1.688170    1.109300   3.9299   75.39 -0.2105  0.0057  0.2162  1061.2168  0.138364 -417.997200 -417.989686 -417.988742 -418.029239  28.393 -1683.031221 -1693.425280 -1702.908196 -1566.635832
127409  gdb_127410               CN1CCc2c1c[nH]n2       3.05996    1.638370    1.102690   2.0213   79.30 -0.1815  0.0275  0.2090  1081.1793  0.151023 -398.138528 -398.130847 -398.129903 -398.170462  29.711 -1759.444875 -1770.622693 -1780.698605 -1636.246033
127410  gdb_127411               CN1CCc2c1n[nH]n2       3.04434    1.706140    1.127940   1.7063   75.34 -0.1969  0.0045  0.2014  1047.5032  0.139379 -414.183409 -414.175731 -414.174787 -414.215508  28.692 -1639.003935 -1649.294455 -1658.777371 -1522.286006
127411  gdb_127412                  CN1CCc2c1con2       3.06817    1.631220    1.099030   4.0583   75.25 -0.2018 -0.0020  0.1998  1068.1737  0.138129 -417.989911 -417.982498 -417.981554 -418.021739  28.459 -1678.457308 -1688.914746 -1698.397662 -1561.929514
127412  gdb_127413                  CN1CCc2c1non2       3.03678    1.691990    1.117010   5.4274   71.77 -0.2252 -0.0273  0.1980  1040.3135  0.126010 -434.021737 -434.014280 -434.013336 -434.053800  27.779 -1549.824238 -1559.364885 -1568.254805 -1439.821283
127413  gdb_127414                  CN1CCn2c1ccn2       3.12802    1.690670    1.133850   3.5564   79.32 -0.1928  0.0391  0.2320  1060.7040  0.151397 -398.143939 -398.136426 -398.135482 -398.175888  28.679 -1762.840326 -1774.123565 -1784.199477 -1639.650897
127414  gdb_127415                  CN1CCn2c1ncn2       3.11983    1.757520    1.159510   4.1494   74.44 -0.2093  0.0292  0.2385  1027.2525  0.140164 -414.209506 -414.202103 -414.201159 -414.241485  27.456 -1655.380037 -1665.843122 -1675.326038 -1538.586807
127415  gdb_127416                  CN1CCn2c1cnn2       3.16867    1.684570    1.135770   5.9092   75.07 -0.2089  0.0152  0.2241  1041.5238  0.139312 -414.177333 -414.169932 -414.168988 -414.209243  27.796 -1635.191190 -1645.655530 -1655.138446 -1518.354662
127416  gdb_127417               Cc1c(nn(n1)C)C#C       2.96980    1.320150    0.924540   0.8066   82.68 -0.2330 -0.0174  0.2156  1235.3927  0.123446 -396.916742 -396.907574 -396.906630 -396.951891  31.856 -1620.614784 -1629.082390 -1637.972310 -1512.804345
127417  gdb_127418               Cc1c(nn(n1)C)C#N       2.95652    1.328850    0.927430   4.6356   76.32 -0.2680 -0.0400  0.2280  1208.4826  0.113216 -413.020972 -413.012168 -413.011224 -413.056396  29.670 -1537.415875 -1545.222715 -1553.519639 -1436.155375
127418  gdb_127419                Cc1c(nn(c1C)C)C       2.32167    1.554280    0.953090   2.2340   87.92 -0.2144  0.0368  0.2512  1287.9320  0.181189 -383.318285 -383.307696 -383.306752 -383.354304  36.852 -2020.505561 -2032.524869 -2044.379769 -1880.121758
127419  gdb_127420                Cc1c(nn(c1N)C)C       2.34245    1.574840    0.960980   2.8940   84.53 -0.1984  0.0440  0.2424  1256.5919  0.170494 -399.364379 -399.354027 -399.353082 -399.399659  36.556 -1900.825790 -1912.104637 -1923.365913 -1766.355631
127420  gdb_127421                Cc1c(nn(c1O)C)C       2.36423    1.579410    0.964060   2.4691   80.28 -0.2047  0.0466  0.2513  1235.3526  0.157738 -419.242790 -419.232455 -419.231511 -419.278601  35.730 -1836.798537 -1847.199498 -1857.868406 -1709.399149
127421  gdb_127422               Cc1c(nn(n1)C)C=O       2.41814    1.435920    0.911220   3.5802   76.12 -0.2520 -0.0552  0.1968  1239.4422  0.123921 -434.091671 -434.082698 -434.081754 -434.126697  30.416 -1593.708453 -1602.297796 -1611.187716 -1485.564807
127422  gdb_127423                Cc1c(nn(n1)C)CO       2.92006    1.221670    0.916550   1.5294   76.33 -0.2418  0.0007  0.2424  1287.0270  0.147725 -435.278455 -435.268850 -435.267905 -435.314130  33.050 -1710.574474 -1720.544337 -1730.619621 -1589.467119
127423  gdb_127424              Cc1c(c(n(n1)C)C)N       2.32560    1.576610    0.960060   1.5619   84.45 -0.1979  0.0361  0.2340  1257.8878  0.170213 -399.361466 -399.350876 -399.349932 -399.397769  36.602 -1898.997856 -1910.127356 -1921.389260 -1765.169639
127424  gdb_127425              Cc1c(c(n(n1)C)N)N       2.33962    1.600520    0.968600   1.9746   80.62 -0.1942  0.0463  0.2405  1226.3405  0.160116 -415.408789 -415.398796 -415.397852 -415.443428  35.897 -1780.089293 -1790.704236 -1801.373144 -1651.594275
127425  gdb_127426              Cc1c(c(n(n1)C)O)N       2.33257    1.620530    0.972790   1.8674   76.34 -0.2035  0.0458  0.2493  1204.3793  0.147666 -435.288850 -435.278992 -435.278048 -435.324781  34.688 -1717.097430 -1726.908533 -1736.984445 -1596.150718
127426  gdb_127427              Cc1c(c(n(n1)C)C)O       2.35488    1.579920    0.962640   0.8440   80.87 -0.1962  0.0336  0.2298  1235.9859  0.157683 -419.239508 -419.229139 -419.228195 -419.275189  35.810 -1834.739052 -1845.118678 -1855.787586 -1707.258089
127427  gdb_127428              Cc1c(c(n(n1)C)N)O       2.37347    1.596920    0.970300   1.7194   77.13 -0.1935  0.0398  0.2333  1205.6767  0.147013 -435.284476 -435.274367 -435.273423 -435.319510  35.411 -1714.352705 -1724.006304 -1734.082216 -1592.843118
127428  gdb_127429              Cc1c(c(n(n1)C)O)O       2.37803    1.608390    0.973420   2.0251   72.77 -0.2018  0.0419  0.2436  1184.6407  0.134623 -455.162104 -455.152303 -455.151358 -455.196982  34.349 -1649.834113 -1658.792431 -1668.274720 -1534.964198
127429  gdb_127430               Cc1cc(n(n1)C)C#C       3.30458    1.229490    0.906260   1.3894   87.74 -0.2265 -0.0154  0.2111  1269.9141  0.135050 -380.874367 -380.865026 -380.864081 -380.910137  32.999 -1742.628261 -1751.876489 -1761.358777 -1628.830131
127430  gdb_127431               Cc1cc(n(n1)C)C#N       3.31074    1.235190    0.909830   2.5445   81.20 -0.2566 -0.0386  0.2179  1241.8305  0.124843 -396.978175 -396.969197 -396.968253 -397.014190  30.803 -1659.164544 -1667.751377 -1676.641297 -1551.897528
127431  gdb_127432               Cc1cc(n(n1)C)C=O       2.64681    1.319950    0.890570   2.3751   81.11 -0.2496 -0.0597  0.1899  1276.5263  0.135572 -418.049958 -418.040883 -418.039939 -418.084512  31.540 -1716.137341 -1725.551859 -1735.034775 -1601.320137
127432  gdb_127433                Cc1cc(n(n1)C)CO       3.20449    1.148710    0.901330   1.2791   80.46 -0.2301  0.0142  0.2443  1321.2507  0.159528 -419.234130 -419.224592 -419.223648 -419.268740  34.092 -1831.364309 -1842.265395 -1852.934303 -1703.211283
127433  gdb_127434               CN1N=C(C)C=CC1=N       3.11733    1.421930    0.988470   2.6507   86.68 -0.1994 -0.0473  0.1522  1193.9450  0.148706 -398.153649 -398.145130 -398.144186 -398.186647  32.025 -1768.933438 -1779.585404 -1789.661316 -1646.402266
127434  gdb_127435               Cc1ccc(=O)n(n1)C       3.14315    1.422620    0.991410   3.2010   80.50 -0.2262 -0.0547  0.1714  1172.3459  0.136441 -418.059461 -418.051011 -418.050066 -418.092609  31.038 -1722.100559 -1731.907270 -1741.389558 -1606.401077
127435  gdb_127436               CN1N=C(C)C=NC1=N       3.14980    1.459470    1.009830   2.9784   82.74 -0.2140 -0.0691  0.1449  1159.7101  0.136861 -414.204286 -414.195832 -414.194888 -414.237525  31.039 -1652.104440 -1661.908013 -1671.390929 -1536.101871
127436  gdb_127437               Cc1cnc(=O)n(n1)C       3.19473    1.457230    1.013350   4.4163   76.56 -0.2437 -0.0776  0.1661  1138.5702  0.124471 -434.106849 -434.098476 -434.097531 -434.140170  30.095 -1603.232784 -1612.198633 -1621.087925 -1494.019235
127437  gdb_127438               Cc1nn(c(=O)n1C)C       2.50270    1.643340    1.010910   2.9604   75.92 -0.2083  0.0241  0.2324  1173.5279  0.147559 -435.326509 -435.316988 -435.316044 -435.360911  33.205 -1740.728791 -1750.751365 -1760.827277 -1618.822618
127438  gdb_127439               Cc1nc(n(n1)C)C#C       3.21628    1.295830    0.934480   2.6086   82.54 -0.2411 -0.0294  0.2117  1225.2798  0.123780 -396.936362 -396.927378 -396.926434 -396.970495  31.714 -1632.926510 -1641.509578 -1650.399498 -1524.478522
127439  gdb_127440               Cc1nc(n(n1)C)C#N       3.23031    1.300430    0.938070   3.4504   76.29 -0.2712 -0.0544  0.2168  1198.2834  0.113397 -413.037486 -413.028847 -413.027902 -413.071499  29.666 -1547.778559 -1555.688937 -1563.985234 -1445.632644
127440  gdb_127441               Cc1nc(n(n1)C)C=O       2.58595    1.396440    0.917200   4.1257   76.21 -0.2642 -0.0732  0.1910  1233.4985  0.123820 -434.107674 -434.098682 -434.097738 -434.142514  30.502 -1603.750479 -1612.327900 -1621.217820 -1495.490116
127441  gdb_127442                Cc1nc(n(n1)C)CO       3.16747    1.201520    0.924630   1.3659   75.47 -0.2443  0.0033  0.2476  1278.0965  0.148195 -435.300527 -435.291169 -435.290225 -435.335079  32.908 -1724.424852 -1734.549710 -1744.625622 -1602.612805
127442  gdb_127443               CN1N=C(C)N=CC1=N       3.18120    1.447620    1.007290   0.7197   82.56 -0.2136 -0.0672  0.1464  1161.2435  0.136688 -414.202895 -414.194441 -414.193497 -414.235988  31.163 -1651.231575 -1661.035148 -1670.518064 -1535.137390
127443  gdb_127444               Cc1ncc(=O)n(n1)C       3.20739    1.448350    1.010280   2.2393   76.39 -0.2404 -0.0756  0.1648  1140.1075  0.124465 -434.106452 -434.098067 -434.097123 -434.139733  30.178 -1602.983663 -1611.941982 -1620.831902 -1493.745014
127444  gdb_127445                 Cc1cc(nn1C)C#C       3.89963    1.098530    0.866400   3.3847   87.19 -0.2205  0.0015  0.2219  1316.4627  0.135172 -380.871406 -380.862262 -380.861318 -380.905547  32.960 -1740.770207 -1750.142054 -1759.624970 -1625.949865
127445  gdb_127446                 Cc1cc(nn1C)C#N       3.89423    1.102370    0.868530   7.2190   80.45 -0.2550 -0.0214  0.2336  1286.0001  0.125095 -396.977612 -396.968902 -396.967957 -397.011428  30.704 -1658.811256 -1667.566262 -1676.455554 -1550.164348
127446  gdb_127447               Cn1c(cc(n1)C#C)N       3.99431    1.106130    0.872650   3.9691   83.65 -0.2098  0.0044  0.2142  1281.4475  0.124437 -396.917275 -396.908355 -396.907411 -396.950826  32.718 -1620.949246 -1629.572475 -1638.462395 -1512.136048
127447  gdb_127448               Cn1c(cc(n1)C#N)N       3.99514    1.110100    0.875010   7.6730   77.05 -0.2313 -0.0180  0.2133  1250.7655  0.114281 -413.023792 -413.015281 -413.014337 -413.057126  30.514 -1539.185451 -1547.176150 -1555.473074 -1436.613457
127448  gdb_127449               Cn1c(cc(n1)C#C)O       4.04732    1.108160    0.874800   3.2526   79.14 -0.2171  0.0006  0.2177  1257.6990  0.111821 -416.795210 -416.786411 -416.785467 -416.829070  31.790 -1556.623298 -1564.433903 -1572.730827 -1454.741565
127449  gdb_127450               Cn1c(cc(n1)C#N)O       4.06041    1.110890    0.877090   6.7171   72.66 -0.2430 -0.0221  0.2210  1227.4168  0.101620 -432.901158 -432.892721 -432.891777 -432.935630  29.530 -1474.502450 -1481.651033 -1489.354961 -1379.382126
127450  gdb_127451                 Cc1cc(nn1C)C=O       3.69853    1.101540    0.857890   6.0302   80.40 -0.2407 -0.0398  0.2010  1315.4674  0.135595 -418.048558 -418.039581 -418.038637 -418.082718  31.475 -1715.258828 -1724.734842 -1734.217758 -1600.194386
127451  gdb_127452               Cn1c(cc(n1)C=O)N       3.77145    1.109840    0.863710   6.6378   77.03 -0.2226 -0.0378  0.1848  1279.6528  0.124824 -434.094419 -434.085667 -434.084723 -434.128011  31.259 -1595.432847 -1604.160870 -1613.050790 -1486.389353
127452  gdb_127453               Cn1c(cc(n1)C=O)O       3.82134    1.111510    0.865760   5.9461   72.66 -0.2334 -0.0416  0.1919  1255.2518  0.112107 -453.972176 -453.963477 -453.962533 -454.006541  30.335 -1530.995203 -1538.867931 -1547.164855 -1429.174338
127453  gdb_127454                 Cc1nc(nn1C)C=O       3.65390    1.141180    0.879190   6.5019   75.41 -0.2491 -0.0477  0.2013  1275.8466  0.123953 -434.112729 -434.103758 -434.102814 -434.147840  30.412 -1606.922537 -1615.513135 -1624.403055 -1498.832229
127454  gdb_127455               Cn1c(nc(n1)C=O)N       3.75159    1.151490    0.887170   6.7190   72.36 -0.2406 -0.0454  0.1952  1239.7676  0.113570 -450.163795 -450.155264 -450.154320 -450.197327  30.027 -1490.362740 -1498.340262 -1506.637186 -1387.658970
127455  gdb_127456               Cn1c(nc(n1)C=O)O       3.79680    1.154640    0.890370   5.2505   68.00 -0.2527 -0.0529  0.1999  1216.4197  0.101297 -470.043734 -470.035443 -470.034499 -470.077608  28.693 -1427.294321 -1434.533892 -1442.237820 -1331.542723
127456  gdb_127457                Cn1c(nc(n1)CN)O       3.44062    1.110730    0.888550   3.3848   71.43 -0.2285  0.0263  0.2548  1302.0311  0.137776 -451.352876 -451.343734 -451.342789 -451.387672  32.204 -1608.670150 -1618.041369 -1627.523658 -1493.388589
127457  gdb_127458                CN1N=C(CN)OC1=N       3.50044    1.137230    0.871550   1.1983   73.32 -0.2079  0.0102  0.2181  1304.7759  0.136588 -451.331949 -451.322650 -451.321705 -451.367139  32.355 -1595.538269 -1604.810969 -1614.293258 -1480.503947
127458  gdb_127459                  Cc1cc(nn1C)CO       3.43633    1.055690    0.837650   1.7124   80.59 -0.2252  0.0296  0.2548  1393.6574  0.158852 -419.230970 -419.221120 -419.220175 -419.266733  34.332 -1829.381380 -1840.086684 -1850.754964 -1701.951873
127459  gdb_127460                Cn1c(cc(n1)CO)N       3.52164    1.060670    0.843080   1.9613   77.11 -0.2029  0.0371  0.2400  1358.5962  0.148131 -435.277067 -435.267452 -435.266508 -435.312147  34.081 -1709.703491 -1719.667079 -1729.742991 -1588.222769
127460  gdb_127461                Cn1c(cc(n1)CO)O       3.56844    1.063720    0.844420   1.7498   72.75 -0.2119  0.0369  0.2487  1334.2903  0.135498 -455.155491 -455.145971 -455.145027 -455.191018  33.193 -1645.684396 -1654.819044 -1664.301960 -1531.221734
127461  gdb_127462                  Cc1nc(nn1C)CO       3.36822    1.127220    0.870810   4.9136   75.21 -0.2460  0.0063  0.2523  1329.5048  0.147799 -435.300669 -435.291063 -435.290119 -435.336692  32.937 -1724.513959 -1734.483194 -1744.559106 -1603.624977
127462  gdb_127463                Cn1c(nc(n1)CO)N       3.48485    1.128960    0.878990   5.0588   71.66 -0.2264  0.0228  0.2492  1294.7575  0.137342 -451.350990 -451.341796 -451.340852 -451.385504  32.599 -1607.486668 -1616.825257 -1626.308173 -1492.028149
127463  gdb_127464                Cn1c(nc(n1)CO)O       3.51984    1.126920    0.882750   3.7946   67.50 -0.2402  0.0211  0.2613  1272.9715  0.125002 -471.230950 -471.221989 -471.221045 -471.265509  31.375 -1544.431426 -1553.027672 -1561.917592 -1435.738709
127464  gdb_127465            Cn1c(=O)[nH]c(n1)CO       3.55027    1.106110    0.879670   2.4378   68.74 -0.2185  0.0050  0.2234  1280.1918  0.125071 -471.245643 -471.236773 -471.235829 -471.279931  31.262 -1553.651416 -1562.304765 -1571.194685 -1444.788644
127465  gdb_127466                CN1N=C(CO)OC1=N       3.52488    1.148220    0.876370   0.7318   69.89 -0.2137  0.0037  0.2174  1272.3251  0.123585 -471.207895 -471.198684 -471.197740 -471.242903  31.664 -1529.964206 -1538.403574 -1547.293494 -1421.553241
127466  gdb_127467               Cn1c(=O)oc(n1)CO       3.56118    1.148440    0.878760   2.1925   64.48 -0.2432 -0.0028  0.2404  1250.3812  0.112089 -491.117124 -491.108328 -491.107383 -491.151268  30.230 -1485.275525 -1493.086757 -1501.383053 -1383.059956
127467  gdb_127468               Cn1nc(c(n1)N)C#C       3.11099    1.320500    0.933280   1.5207   80.61 -0.2090 -0.0145  0.1946  1201.9452  0.112931 -412.965914 -412.957185 -412.956241 -412.999648  31.651 -1502.866485 -1510.720387 -1519.017311 -1400.545495
127468  gdb_127469               Cn1nc(c(n1)N)C#N       3.09505    1.330430    0.936660   4.7452   74.12 -0.2343 -0.0365  0.1977  1174.4306  0.102759 -429.070735 -429.062435 -429.061491 -429.104071  29.488 -1420.038434 -1427.272358 -1434.976286 -1323.845070
127469  gdb_127470                Cc1c(n(nc1N)C)C       2.33918    1.577650    0.960850   1.9742   84.71 -0.1886  0.0390  0.2276  1252.4238  0.170636 -399.366414 -399.356079 -399.355135 -399.401909  36.499 -1902.102771 -1913.392285 -1924.654189 -1767.767527
127470  gdb_127471                Cc1c(nn(c1N)C)N       2.36709    1.594930    0.968470   2.9608   81.23 -0.1853  0.0484  0.2337  1221.6516  0.159923 -415.412611 -415.402525 -415.401581 -415.447385  36.181 -1782.487633 -1793.044217 -1803.713125 -1654.077328
127471  gdb_127472                Cc1c(nn(c1O)C)N       2.38717    1.601530    0.971860   2.3386   77.01 -0.1906  0.0493  0.2399  1200.1427  0.147285 -435.291504 -435.281471 -435.280526 -435.326722  35.316 -1718.762839 -1728.464128 -1738.539412 -1597.368713
127472  gdb_127473               Cn1nc(c(n1)N)C=O       2.48986    1.440030    0.918460   4.2699   74.21 -0.2319 -0.0505  0.1814  1205.9139  0.113312 -450.141359 -450.132787 -450.131842 -450.175047  30.208 -1476.283948 -1484.235743 -1492.532039 -1373.678069
127473  gdb_127474                Cn1nc(c(n1)N)CO       3.20396    1.215300    0.925660   1.6467   73.62 -0.2065  0.0061  0.2126  1249.0365  0.137408 -451.328702 -451.319595 -451.318651 -451.363640  32.467 -1593.500747 -1602.893929 -1612.376845 -1478.308293
127474  gdb_127475                Cc1c(c(nn1C)N)N       2.37771    1.586630    0.967990   2.7128   81.36 -0.1797  0.0385  0.2182  1221.6767  0.159883 -415.409472 -415.399341 -415.398397 -415.444522  36.142 -1780.517882 -1791.046228 -1801.715136 -1652.280770
127475  gdb_127476              Cn1c(c(c(n1)N)N)N       2.38030    1.611630    0.975750   2.3483   78.09 -0.1744  0.0393  0.2137  1192.0720  0.149302 -431.454150 -431.444329 -431.443385 -431.488543  35.633 -1659.949558 -1669.783251 -1679.859163 -1537.677547
127476  gdb_127477              Cn1c(c(c(n1)N)N)O       2.35718    1.642880    0.980570   2.1260   73.03 -0.1916  0.0562  0.2477  1169.0038  0.137354 -451.337303 -451.327893 -451.326949 -451.371540  34.235 -1598.897952 -1608.100999 -1617.583915 -1483.265614
127477  gdb_127478                Cc1c(c(nn1C)N)O       2.40703    1.584630    0.970990   0.9216   77.11 -0.1927  0.0336  0.2263  1201.3616  0.147362 -435.287286 -435.277287 -435.276343 -435.322762  34.995 -1716.116006 -1725.838630 -1735.914542 -1594.883777
127478  gdb_127479              Cn1c(c(c(n1)N)O)N       2.40101    1.615960    0.978030   1.7172   73.59 -0.1899  0.0466  0.2365  1170.4562  0.136698 -451.332846 -451.323172 -451.322228 -451.367025  34.833 -1596.101144 -1605.138529 -1614.621445 -1480.432410
127479  gdb_127480               Cn1c(cc(n1)N)C#C       3.33357    1.245570    0.913050   1.3403   84.52 -0.2011 -0.0134  0.1877  1229.5142  0.124571 -396.922600 -396.913676 -396.912731 -396.956506  32.703 -1624.290731 -1632.911450 -1641.800742 -1515.700299
127480  gdb_127481               Cn1c(cc(n1)N)C#N       3.34098    1.251950    0.916950   3.3061   78.15 -0.2197 -0.0362  0.1835  1201.1684  0.114346 -413.026640 -413.018098 -413.017154 -413.060360  30.555 -1540.972596 -1548.943843 -1557.240767 -1438.642821
127481  gdb_127482               Cn1c(cc(n1)N)C=O       2.67426    1.337460    0.897590   2.7813   78.27 -0.2121 -0.0575  0.1547  1235.9926  0.124906 -434.098442 -434.089641 -434.088697 -434.132644  31.303 -1597.957316 -1606.654591 -1615.544511 -1489.296603
127482  gdb_127483                Cn1c(cc(n1)N)CO       3.24199    1.159560    0.904960   1.6633   77.10 -0.1967  0.0171  0.2139  1281.5937  0.148936 -435.282196 -435.272972 -435.272027 -435.316102  33.810 -1712.921985 -1723.130929 -1733.206213 -1590.704567
127483  gdb_127484               Cn1c(=O)ccc(n1)N       3.17645    1.442020    0.999220   4.1418   77.25 -0.2054 -0.0515  0.1539  1134.0292  0.125799 -434.110688 -434.102458 -434.101514 -434.143611  30.735 -1605.641791 -1614.697374 -1623.587294 -1496.178494
127484  gdb_127485               CN1N=C(N)C=NC1=N       3.18417    1.478570    1.017540   3.9960   79.61 -0.1962 -0.0665  0.1297  1122.0963  0.126078 -430.253861 -430.245615 -430.244671 -430.286754  30.834 -1534.609028 -1543.653942 -1552.543862 -1424.766715
127485  gdb_127486               Cn1c(=O)ncc(n1)N       3.23144    1.477460    1.021580   5.3600   73.66 -0.2189 -0.0739  0.1450  1100.3845  0.113763 -450.157306 -450.149173 -450.148229 -450.190222  29.871 -1486.290835 -1494.518105 -1502.815029 -1383.200518
127486  gdb_127487               Cn1c(nn(c1=O)C)N       2.53618    1.666350    1.020530   3.6537   72.29 -0.1968  0.0432  0.2400  1138.4495  0.136998 -451.375383 -451.366128 -451.365184 -451.409348  32.792 -1622.793495 -1632.093806 -1641.576722 -1506.990474
127487  gdb_127488               Cn1c(nc(n1)N)C#C       3.24403    1.317300    0.943270   2.1279   79.55 -0.2110 -0.0267  0.1844  1183.9348  0.113382 -412.987800 -412.979244 -412.978300 -413.020917  31.383 -1516.600147 -1524.562608 -1532.859532 -1413.891984
127488  gdb_127489               Cn1c(nc(n1)N)C#N       3.26180    1.322520    0.947360   3.8149   73.44 -0.2321 -0.0510  0.1811  1156.4860  0.102989 -429.089363 -429.081164 -429.080220 -429.122289  29.378 -1431.727672 -1439.024974 -1446.728902 -1335.277029
127489  gdb_127490               Cn1c(nc(n1)N)C=O       3.53173    1.266380    0.938410   2.0659   73.47 -0.2252 -0.0713  0.1539  1176.8517  0.113965 -450.168794 -450.160435 -450.159490 -450.201869  30.003 -1493.499658 -1501.585111 -1509.881408 -1390.509116
127490  gdb_127491                Cn1c(nc(n1)N)CO       3.20707    1.216490    0.930110   1.5036   72.18 -0.2077  0.0070  0.2147  1237.2048  0.137722 -451.351509 -451.342512 -451.341568 -451.385312  32.589 -1607.812345 -1617.274553 -1626.757469 -1491.907668
127491  gdb_127492               CN1N=C(N)N=CC1=N       3.22198    1.469540    1.016640   2.0981   79.36 -0.1922 -0.0650  0.1272  1121.9833  0.126094 -430.256357 -430.248131 -430.247187 -430.289112  30.935 -1536.175290 -1545.232755 -1554.122675 -1426.246381
127492  gdb_127493               Cn1c(=O)cnc(n1)N       3.24838    1.471620    1.020140   3.2848   73.40 -0.2127 -0.0721  0.1406  1100.3311  0.113846 -450.161138 -450.152940 -450.151996 -450.194676  29.934 -1488.695449 -1496.881931 -1505.178855 -1385.995444
127493  gdb_127494                 Cc1nc(nn1C)C#C       3.82703    1.146010    0.891790   3.7350   82.24 -0.2344 -0.0123  0.2221  1272.8683  0.123613 -396.933911 -396.924812 -396.923867 -396.969808  31.776 -1631.388486 -1639.899390 -1648.788683 -1524.047424
127494  gdb_127495                 Cc1nc(nn1C)C#N       3.85095    1.147100    0.893780   7.6929   75.58 -0.2700 -0.0350  0.2349  1243.6724  0.113321 -413.037792 -413.029100 -413.028156 -413.072588  29.649 -1547.970577 -1555.847697 -1564.144621 -1446.316001
127495  gdb_127496               Cn1c(nc(n1)C#C)N       3.95863    1.153480    0.899590   4.0804   78.65 -0.2207 -0.0063  0.2144  1237.1257  0.113188 -412.984299 -412.975664 -412.974720 -413.017556  31.401 -1514.403238 -1522.316126 -1530.613050 -1411.782926
127496  gdb_127497               Cn1c(nc(n1)C#N)N       3.95801    1.157400    0.901800   8.0783   72.22 -0.2470 -0.0302  0.2168  1207.7639  0.102883 -429.088595 -429.080333 -429.079389 -429.121682  29.318 -1431.245745 -1438.503514 -1446.207442 -1334.896131
127497  gdb_127498               Cn1c(nc(n1)C#C)O       4.00250    1.156800    0.902540   2.6625   74.30 -0.2311 -0.0132  0.2179  1213.8270  0.100857 -432.864469 -432.856068 -432.855124 -432.897885  30.137 -1451.479773 -1458.650946 -1466.354874 -1355.696799
127498  gdb_127499               Cn1c(nc(n1)C#N)O       4.00155    1.160380    0.904680   6.6259   67.97 -0.2626 -0.0384  0.2242  1184.8772  0.090573 -448.967782 -448.959759 -448.958815 -449.001102  27.992 -1367.705439 -1374.224630 -1381.335562 -1278.239598
127499  gdb_127500           Cn1c(=O)[nH]c(n1)C#C       4.04290    1.150250    0.900580   2.2980   76.60 -0.2203 -0.0353  0.1850  1213.7656  0.100948 -432.879353 -432.871022 -432.870078 -432.912466  30.037 -1460.819617 -1468.034715 -1475.738643 -1364.846508
127500  gdb_127501           Cn1c(=O)[nH]c(n1)C=O       3.77298    1.151420    0.887160   1.3624   70.88 -0.2378 -0.0794  0.1584  1216.2055  0.101051 -470.053756 -470.045501 -470.044557 -470.087089  28.793 -1433.583216 -1440.845378 -1448.549306 -1337.492135
127501  gdb_127502               Cn1nc(c(n1)O)C#C       3.05567    1.333240    0.933720   2.1277   76.22 -0.2236 -0.0197  0.2039  1184.7901  0.100602 -432.841384 -432.832960 -432.832016 -432.874980  30.260 -1436.993727 -1444.150468 -1451.854396 -1341.323705
127502  gdb_127503               Cn1nc(c(n1)O)C#N       3.04745    1.342430    0.937450   6.0245   69.75 -0.2561 -0.0431  0.2129  1157.0781  0.090482 -448.945290 -448.937321 -448.936377 -448.978408  28.006 -1353.591506 -1360.144583 -1367.255515 -1263.998909
127503  gdb_127504                Cc1c(n(nc1O)C)C       2.34372    1.587060    0.963590   2.3102   80.35 -0.2023  0.0336  0.2359  1229.0656  0.158244 -419.247008 -419.236877 -419.235933 -419.282987  35.315 -1839.445370 -1849.974343 -1860.643251 -1712.151404
127504  gdb_127505                Cc1c(n(nc1O)C)N       2.37246    1.605640    0.971580   2.7116   76.86 -0.1983  0.0436  0.2419  1197.8245  0.147758 -435.293735 -435.283998 -435.283054 -435.328143  34.943 -1720.162811 -1730.049843 -1740.125755 -1598.260403
127505  gdb_127506                Cc1c(nn(c1O)C)O       2.39284    1.611500    0.974790   1.9124   72.68 -0.2039  0.0476  0.2515  1176.7415  0.134951 -455.172418 -455.162626 -455.161681 -455.207781  34.108 -1656.306240 -1665.270207 -1674.752495 -1541.740667
127506  gdb_127507               Cn1nc(c(n1)O)C=O       2.52020    1.438580    0.921150   4.8153   69.43 -0.2495 -0.0541  0.1954  1185.1297  0.101107 -470.018801 -470.010555 -470.009611 -470.052298  28.763 -1411.648639 -1418.916448 -1426.620376 -1315.660470
127507  gdb_127508                Cn1nc(c(n1)O)CO       2.67380    1.283030    0.926890   2.7932   69.32 -0.2300 -0.0042  0.2258  1240.7037  0.124645 -471.203380 -471.194314 -471.193369 -471.238530  31.534 -1527.131003 -1535.661360 -1544.550653 -1418.809144
127508  gdb_127509                Cc1c(c(nn1C)O)N       2.33793    1.611780    0.970760   1.2695   76.37 -0.2056  0.0335  0.2391  1199.4549  0.147685 -435.289904 -435.280044 -435.279100 -435.325017  34.831 -1717.758824 -1727.568673 -1737.644585 -1596.298810
127509  gdb_127510              Cn1c(c(c(n1)O)N)N       2.36472    1.633750    0.979070   1.6816   72.82 -0.1963  0.0472  0.2435  1167.6879  0.137444 -451.338014 -451.328664 -451.327720 -451.371734  34.228 -1599.344111 -1608.584809 -1618.067725 -1483.387350
127510  gdb_127511              Cn1c(c(c(n1)O)N)O       2.35951    1.654180    0.983530   0.8338   68.64 -0.2046  0.0512  0.2558  1145.6279  0.125142 -471.218207 -471.209112 -471.208168 -471.252186  32.940 -1536.435079 -1544.947238 -1553.837158 -1427.378407
127511  gdb_127512                Cc1c(c(nn1C)O)O       2.38951    1.607830    0.973250   1.2721   72.97 -0.1921  0.0321  0.2241  1177.0403  0.134749 -455.167008 -455.157223 -455.156279 -455.201705  34.401 -1652.911417 -1661.879775 -1671.362691 -1537.927923
127512  gdb_127513              Cn1c(c(c(n1)O)O)N       2.41877    1.621540    0.980240   1.1135   69.32 -0.1900  0.0394  0.2293  1147.3484  0.124052 -471.212451 -471.202853 -471.201909 -471.246633  34.051 -1532.823137 -1541.019659 -1549.909579 -1423.893850
127513  gdb_127514               Cn1c(cc(n1)O)C#C       3.35523    1.247950    0.914870   1.9839   79.59 -0.2185 -0.0195  0.1991  1203.3516  0.112313 -416.802253 -416.793678 -416.792734 -416.835850  31.352 -1561.042844 -1568.994011 -1577.290935 -1458.996076
127514  gdb_127515               Cn1c(cc(n1)O)C#N       3.36463    1.253900    0.918780   3.0784   73.31 -0.2404 -0.0431  0.1972  1175.3122  0.102075 -432.905424 -432.897243 -432.896298 -432.938741  29.182 -1477.179404 -1484.488629 -1492.191929 -1381.334307
127515  gdb_127516               Cn1c(cc(n1)O)C=O       2.68984    1.339480    0.899290   3.6320   73.36 -0.2322 -0.0635  0.1687  1210.5987  0.112632 -453.977319 -453.968858 -453.967914 -454.011299  29.942 -1534.222482 -1542.244557 -1550.541481 -1432.160026
127516  gdb_127517                Cn1c(cc(n1)O)CO       2.49206    1.318940    0.872530   3.8090   72.32 -0.2075  0.0297  0.2372  1276.8532  0.135648 -455.157168 -455.147802 -455.146858 -455.192390  32.911 -1646.736728 -1655.968013 -1665.450929 -1532.082676
127517  gdb_127518               CN1N=C(O)C=CC1=N       3.15988    1.446960    0.998620   1.8351   78.00 -0.1940 -0.0515  0.1425  1130.4353  0.125752 -434.085481 -434.077495 -434.076551 -434.117961  30.409 -1589.824172 -1599.032867 -1607.922787 -1480.082888
127518  gdb_127519               Cn1c(=O)ccc(n1)O       3.18495    1.448810    1.002020   2.8053   72.30 -0.2188 -0.0587  0.1601  1108.6773  0.113541 -453.991695 -453.983793 -453.982849 -454.024444  29.332 -1543.243551 -1551.616404 -1559.913328 -1440.408631
127519  gdb_127520              CN1N=C(O)N(C)C1=N       2.51339    1.678830    1.021180   1.9503   72.56 -0.1834  0.0522  0.2356  1134.7821  0.136007 -451.341583 -451.332050 -451.331106 -451.377315  33.050 -1601.583691 -1610.709554 -1620.192470 -1486.889478
127520  gdb_127521               Cn1c(nn(c1=O)C)O       2.55196    1.672640    1.023480   2.8008   68.01 -0.2057  0.0440  0.2496  1116.2609  0.124646 -471.254711 -471.245688 -471.244744 -471.288660  31.605 -1559.341667 -1567.899007 -1576.788927 -1450.266170
127521  gdb_127522               Cn1c(nc(n1)O)C#C       3.24631    1.322020    0.945050   2.9852   74.65 -0.2309 -0.0352  0.1957  1159.2325  0.101147 -432.865158 -432.856933 -432.855989 -432.898081  29.912 -1451.912126 -1459.193741 -1466.897669 -1355.819791
127522  gdb_127523               Cn1c(nc(n1)O)C#N       3.26528    1.326520    0.948960   1.9073   68.64 -0.2567 -0.0604  0.1963  1132.2893  0.090742 -448.965603 -448.957736 -448.956791 -448.998344  27.869 -1366.338097 -1372.955179 -1380.065483 -1276.508928
127523  gdb_127524               Cn1c(nc(n1)O)C=O       2.57598    1.440220    0.929180   3.0928   69.11 -0.2501 -0.0767  0.1734  1166.8569  0.101183 -470.036863 -470.028572 -470.027628 -470.071242  28.675 -1422.982707 -1430.222278 -1437.926206 -1327.548000
127524  gdb_127525                Cn1c(nc(n1)O)CO       3.21739    1.218930    0.931400   2.2437   67.61 -0.2293 -0.0014  0.2279  1211.8249  0.125431 -471.229067 -471.220383 -471.219439 -471.262679  31.197 -1543.249826 -1552.019892 -1560.909812 -1433.962859
127525  gdb_127526               CN1N=C(O)N=CC1=N       3.24981    1.471590    1.019320   1.6938   74.51 -0.2059 -0.0762  0.1297  1098.3251  0.113777 -450.133414 -450.125510 -450.124566 -450.165934  29.508 -1471.298389 -1479.669360 -1487.966284 -1367.959580
127526  gdb_127527               Cn1c(=O)cnc(n1)O       3.27623    1.473650    1.022930   1.3938   68.72 -0.2303 -0.0841  0.1463  1076.8702  0.101619 -470.037849 -470.030044 -470.029100 -470.070691  28.393 -1423.601430 -1431.145971 -1438.849899 -1327.202243
127527  gdb_127528               CN1N=C(OC1=N)C#C       4.01976    1.175860    0.915020   1.4061   79.48 -0.2136 -0.0439  0.1697  1205.3732  0.099877 -432.841354 -432.832867 -432.831923 -432.875334  30.096 -1436.974902 -1444.092109 -1451.796037 -1341.545844
127528  gdb_127529               CN1N=C(OC1=N)C#N       4.01225    1.178470    0.916220   3.0975   73.05 -0.2387 -0.0703  0.1684  1178.2055  0.089401 -448.939296 -448.931132 -448.930188 -448.973646  28.095 -1349.830217 -1356.260930 -1363.371862 -1261.010711
127529  gdb_127530               CN1N=C(OC1=N)C=O       3.75839    1.173140    0.899170   1.8868   73.57 -0.2312 -0.0850  0.1463  1210.8443  0.100077 -470.017579 -470.009151 -470.008207 -470.052439  28.825 -1410.881823 -1418.035426 -1425.739354 -1315.748949
127530  gdb_127531              Cn1c(=O)oc(n1)C#C       4.07143    1.177160    0.918460   2.6854   72.96 -0.2397 -0.0506  0.1892  1183.9919  0.088345 -452.749583 -452.741494 -452.740550 -452.782599  28.666 -1391.658712 -1398.137115 -1405.248047 -1302.362299
127531  gdb_127532              Cn1c(=O)oc(n1)C#N       4.05961    1.179750    0.919440   3.8277   66.70 -0.2684 -0.0783  0.1901  1157.3534  0.077835 -468.846315 -468.838558 -468.837614 -468.879190  26.735 -1303.754742 -1309.552297 -1316.070233 -1220.747223
127532  gdb_127533              Cn1c(=O)oc(n1)C=O       3.79361    1.175100    0.902330   1.6544   66.58 -0.2602 -0.0923  0.1678  1188.8659  0.088499 -489.925035 -489.917006 -489.916061 -489.958273  27.489 -1365.080569 -1371.595995 -1378.706299 -1275.667439
127533  gdb_127534                Cn1nc2c(n1)CCC2       4.58541    1.246710    1.010020   0.4091   80.15 -0.2341 -0.0008  0.2334  1184.2649  0.151048 -398.148754 -398.141000 -398.140055 -398.181515  28.766 -1765.861782 -1776.993791 -1787.069076 -1643.181890
127534  gdb_127535             Cn1c(=O)n2c(n1)CC2       3.40839    1.525550    1.075470   3.5524   72.91 -0.2107  0.0203  0.2311  1083.9344  0.125896 -434.073099 -434.065002 -434.064058 -434.107784  28.468 -1582.054355 -1591.193397 -1600.083317 -1473.696729
127535  gdb_127536                Cn1nc2c(n1)NCC2       4.74825    1.271990    1.029360   1.5038   77.56 -0.1979  0.0056  0.2035  1146.3747  0.139648 -414.187459 -414.179816 -414.178872 -414.219914  28.387 -1641.545346 -1651.857829 -1661.340745 -1525.050810
127536  gdb_127537                Cn1nc2c(n1)OCC2       4.81768    1.286760    1.036680   1.6999   73.04 -0.2160 -0.0019  0.2142  1123.2146  0.126923 -434.061629 -434.053981 -434.053037 -434.094673  27.362 -1574.856827 -1584.277620 -1593.167540 -1465.469458
127537  gdb_127538                Cn1nc2c(n1)CNC2       4.78694    1.241450    1.010570   1.1046   76.00 -0.2311 -0.0050  0.2261  1159.0292  0.139674 -414.180207 -414.172395 -414.171450 -414.213562  28.173 -1636.994651 -1647.201085 -1656.683373 -1521.064873
127538  gdb_127539                Cn1nc2c(n1)COC2       4.93872    1.242640    1.012000   1.5981   72.87 -0.2397 -0.0121  0.2276  1137.2722  0.126645 -434.057691 -434.049971 -434.049026 -434.090980  27.254 -1572.385697 -1581.761309 -1590.650601 -1463.152068
127539  gdb_127540             Cn1nc2c(n1)nc[nH]2       5.43092    1.368950    1.101200   3.3732   71.62 -0.2338 -0.0239  0.2099  1029.4954  0.104828 -429.055101 -429.048166 -429.047222 -429.086850  25.581 -1410.227959 -1418.318432 -1426.022360 -1313.038737
127540  gdb_127541                Cn1nc2c(n1)ocn2       5.51075    1.381930    1.112850   1.3815   67.00 -0.2523 -0.0409  0.2115  1006.5460  0.092366 -448.920127 -448.913497 -448.912553 -448.951769  24.079 -1337.801497 -1345.194808 -1352.305740 -1247.282697
127541  gdb_127542                Cn1nc2c(n1)OCO2       5.05773    1.330340    1.072270   0.8170   65.79 -0.2144 -0.0062  0.2082  1058.5212  0.102664 -469.970633 -469.963303 -469.962359 -470.002942  26.060 -1381.422785 -1389.265393 -1396.969321 -1284.689136
127542  gdb_127543               CN1N=C2ON=NC2=N1       3.22040    1.379120    0.971520   4.7806   76.06 -0.2274 -0.0955  0.1319  1104.8710  0.077565 -464.941949 -464.934345 -464.933400 -464.974638  26.484 -1202.890827 -1208.783764 -1215.301073 -1119.406403
127543  gdb_127544             CN1N=CC(=N)C(C)=N1       3.05907    1.458890    1.000180   2.3757   85.13 -0.2120 -0.0367  0.1753  1166.6813  0.136477 -414.179450 -414.170831 -414.169887 -414.213322  31.218 -1636.519627 -1646.219661 -1655.702577 -1520.914271
127544  gdb_127545             CN1N=CC(=N)C(N)=N1       3.24792    1.462380    1.015010   1.7097   83.25 -0.1928 -0.0305  0.1623  1126.9456  0.125978 -430.241492 -430.233099 -430.232155 -430.274634  31.092 -1526.847369 -1535.800040 -1544.689960 -1417.161306
127545  gdb_127546               CN1N=CC(=N)C=C1N       3.18255    1.410720    0.985070   5.1317   84.78 -0.1898 -0.0214  0.1685  1165.3424  0.138119 -414.193695 -414.185386 -414.184442 -414.226394  31.641 -1645.458492 -1655.353054 -1664.835970 -1529.117069
127546  gdb_127547               CN1N=CC(=N)C=C1O       3.24924    1.410530    0.989680   3.7466   80.11 -0.1977 -0.0267  0.1709  1142.7872  0.125522 -434.074306 -434.066113 -434.065169 -434.107207  30.577 -1582.811759 -1591.890559 -1600.780479 -1473.334656
127547  gdb_127548               CN1N=CC(=N)N=C1C       3.10084    1.467530    1.008700   5.1673   82.72 -0.2187 -0.0399  0.1788  1153.5788  0.136892 -414.198993 -414.190470 -414.189526 -414.232655  30.999 -1648.783035 -1658.543310 -1668.026226 -1533.045903
127548  gdb_127549               CN1N=CC(=N)N=C1O       3.25651    1.488580    1.028210   4.1695   74.52 -0.2228 -0.0388  0.1840  1093.9704  0.114361 -450.147207 -450.139195 -450.138251 -450.180623  29.038 -1479.953621 -1488.256820 -1496.553744 -1377.177060
127549  gdb_127550               CN1N=CC(=N)NC1=O       3.29238    1.469960    1.022740   2.4057   74.14 -0.2425 -0.0577  0.1848  1098.4686  0.114634 -450.170538 -450.162543 -450.161598 -450.203829  28.937 -1494.594034 -1502.907900 -1511.204197 -1391.739033
127550  gdb_127551               CN1N=CC(=N)OC1=O       3.30212    1.511550    1.043690   1.9948   70.36 -0.2567 -0.0710  0.1857  1068.0341  0.101343 -470.037714 -470.029770 -470.028825 -470.071203  28.078 -1423.516717 -1430.974034 -1438.677334 -1327.523527
127551  gdb_127552               CC(=O)c1cnn(n1)C       4.04371    1.106570    0.878370   3.6003   74.45 -0.2514 -0.0472  0.2043  1280.1177  0.124264 -434.099828 -434.090984 -434.090040 -434.135023  30.135 -1598.827044 -1607.497335 -1616.387255 -1490.789447
127552  gdb_127553               Cn1ncc(n1)C(=N)N       4.16702    1.123830    0.891010   3.4268   75.77 -0.2328 -0.0197  0.2131  1259.8425  0.126415 -430.267145 -430.258567 -430.257623 -430.301562  30.622 -1542.944857 -1551.781439 -1560.671359 -1434.058868
127553  gdb_127554               Cn1ncc(n1)C(=O)N       4.26601    1.109430    0.885470   4.2369   70.15 -0.2535 -0.0290  0.2245  1244.5026  0.113954 -450.171901 -450.163205 -450.162260 -450.206614  29.877 -1495.449328 -1503.323311 -1511.619608 -1393.486646
127554  gdb_127555                Cn1ncc(n1)C2CC2       5.38643    0.959810    0.875630   0.3526   80.63 -0.2331  0.0046  0.2377  1356.5165  0.149359 -398.127121 -398.118695 -398.117751 -398.161847  30.138 -1752.286880 -1762.997203 -1773.073115 -1630.840043
127555  gdb_127556              CN1N=CC(=N1)C1CN1       4.16695    1.090030    0.926170   1.8892   76.56 -0.2305 -0.0091  0.2214  1263.1674  0.138541 -414.168230 -414.160035 -414.159090 -414.202616  28.946 -1629.478976 -1639.445074 -1648.927362 -1514.196160
127556  gdb_127557              CN1N=CC(=N1)C1CO1       4.29348    1.070260    0.913260   1.8739   72.84 -0.2514 -0.0112  0.2403  1259.9360  0.125449 -434.046196 -434.038055 -434.037110 -434.080703  28.288 -1565.172481 -1574.283912 -1583.173204 -1456.703158
127557  gdb_127558                Cn1ncc(n1)N2CC2       4.56666    1.100240    0.933520   1.4562   77.32 -0.2165  0.0046  0.2211  1253.4536  0.137675 -414.161046 -414.152823 -414.151878 -414.195369  29.147 -1624.970951 -1634.919479 -1644.401767 -1509.648602
127558  gdb_127559               Cc1c(=O)cnn(n1)C       3.07798    1.459330    1.002280   3.7847   78.57 -0.2288 -0.0499  0.1790  1146.0659  0.124097 -434.076086 -434.067496 -434.066552 -434.111023  30.344 -1583.928725 -1592.758404 -1601.648324 -1475.729231
127559  gdb_127560               Cn1ncc(=O)c(n1)N       3.27386    1.462700    1.017640   3.5987   76.66 -0.2111 -0.0440  0.1671  1105.8828  0.113729 -450.138024 -450.129766 -450.128822 -450.171032  30.163 -1474.191206 -1482.340038 -1490.636962 -1371.158621
127560  gdb_127561               Cn1ncc(=O)c(n1)O       3.15864    1.479740    1.014120   5.0952   72.05 -0.2289 -0.0529  0.1760  1092.5447  0.101602 -470.006044 -469.998226 -469.997282 -470.038993  28.371 -1403.643507 -1411.179890 -1418.883818 -1307.311463
127561  gdb_127562                 Cc1cc(=O)cnn1C       3.10844    1.396360    0.975300   6.2015   81.06 -0.2185 -0.0319  0.1866  1176.8665  0.136649 -418.041488 -418.033121 -418.032176 -418.074540  30.955 -1710.822340 -1720.681134 -1730.163422 -1595.062617
127562  gdb_127563               Cn1c(cc(=O)cn1)N       3.20011    1.408660    0.985500   6.8361   77.79 -0.2136 -0.0275  0.1861  1142.5338  0.125886 -434.093629 -434.085510 -434.084566 -434.126118  30.733 -1594.937115 -1604.062351 -1612.952271 -1485.201479
127563  gdb_127564               Cn1c(cc(=O)cn1)O       3.26819    1.407600    0.989980   5.4078   73.37 -0.2222 -0.0338  0.1884  1120.3147  0.113341 -453.973948 -453.965972 -453.965028 -454.006586  29.573 -1532.107149 -1540.433566 -1548.730490 -1429.202576
127564  gdb_127565                 Cc1nc(=O)cnn1C       3.12201    1.465240    1.009840   6.4843   75.88 -0.2329 -0.0482  0.1847  1131.2864  0.124707 -434.100301 -434.091979 -434.091035 -434.133622  30.055 -1599.123855 -1608.121707 -1617.011627 -1489.910306
127565  gdb_127566               Cn1c(nc(=O)cn1)N       3.22003    1.482560    1.022910   7.0612   72.59 -0.2292 -0.0419  0.1873  1095.5299  0.114258 -450.160453 -450.152451 -450.151507 -450.193067  29.690 -1488.265605 -1496.575080 -1504.872004 -1384.985782
127566  gdb_127567               Cn1c(nc(=O)cn1)O       3.28837    1.482230    1.028320   5.2421   68.23 -0.2417 -0.0513  0.1904  1073.6703  0.102081 -470.044035 -470.036258 -470.035314 -470.076900  28.078 -1427.483201 -1435.045312 -1442.749240 -1331.098446
127567  gdb_127568               CN1N=CC(=O)NC1=N       3.28515    1.459540    1.016970   1.6422   73.76 -0.2387 -0.0599  0.1789  1098.5733  0.114496 -450.161843 -450.154000 -450.153056 -450.194391  29.086 -1489.137843 -1497.547091 -1505.844015 -1385.816603
127568  gdb_127569           Cn1c(=O)[nH]c(=O)cn1       3.30710    1.465300    1.021900   2.1991   68.07 -0.2619 -0.0682  0.1937  1078.2275  0.102393 -470.070975 -470.063194 -470.062250 -470.103928  27.915 -1444.388294 -1451.947894 -1459.651822 -1348.058759
127569  gdb_127570               CN1N=CC(=O)OC1=N       3.29916    1.501200    1.038430   2.6091   70.61 -0.2508 -0.0780  0.1728  1068.5314  0.101341 -470.031639 -470.023850 -470.022906 -470.064396  28.165 -1419.704600 -1427.259180 -1434.963108 -1323.252074
127570  gdb_127571                 Cc1c(cnn1C)C#C       3.34000    1.286080    0.939490   2.8000   85.94 -0.2167  0.0070  0.2237  1220.2806  0.135275 -380.874579 -380.865381 -380.864436 -380.908871  32.957 -1742.761293 -1752.099254 -1761.581543 -1628.035705
127571  gdb_127572               Cn1c(c(cn1)C#C)N       3.45586    1.297690    0.950650   3.3685   82.73 -0.2021  0.0200  0.2220  1188.8844  0.124652 -396.922505 -396.913575 -396.912631 -396.956086  32.665 -1624.231118 -1632.848071 -1641.737992 -1515.436745
127572  gdb_127573               Cn1c(c(cn1)C#C)O       3.51552    1.304940    0.957460   2.2769   78.54 -0.2125  0.0179  0.2304  1167.0380  0.112193 -416.800778 -416.792019 -416.791075 -416.834829  31.524 -1560.117268 -1567.952973 -1576.249897 -1458.355389
127573  gdb_127574                 Cc1c(cnn1C)C#N       3.33090    1.295270    0.943660   5.3649   79.33 -0.2517 -0.0139  0.2378  1190.8781  0.125262 -396.981744 -396.972967 -396.972023 -397.015878  30.609 -1661.404124 -1670.117086 -1679.007006 -1552.956763
127574  gdb_127575               Cn1c(c(cn1)C#N)N       3.45283    1.305740    0.954440   5.4877   76.17 -0.2284  0.0010  0.2294  1160.0648  0.114594 -413.030249 -413.021751 -413.020807 -413.063596  30.389 -1543.237276 -1551.236133 -1559.533057 -1440.673440
127575  gdb_127576               Cn1c(c(cn1)C#N)O       3.51040    1.310570    0.960090   4.0330   72.10 -0.2438 -0.0034  0.2404  1139.8306  0.102199 -432.907167 -432.898845 -432.897901 -432.941108  29.136 -1478.273152 -1485.493898 -1493.197826 -1382.819620
127576  gdb_127577                 Cc1cnn(c1C#C)C       2.01435    1.926520    0.997100   1.6811   86.18 -0.2235 -0.0148  0.2087  1166.2087  0.135138 -380.872265 -380.862865 -380.861920 -380.907803  32.919 -1741.309237 -1750.520442 -1760.002730 -1627.365525
127577  gdb_127578                 Cc1cnn(c1C#N)C       2.01367    1.946410    1.002260   2.0995   79.96 -0.2547 -0.0375  0.2172  1140.9987  0.124911 -396.976322 -396.967257 -396.966313 -397.012243  30.722 -1658.001770 -1666.534010 -1675.423930 -1550.675768
127578  gdb_127579                 Cc1cnn(c1C=O)C       2.32911    1.700160    0.994930   1.7657   79.88 -0.2506 -0.0590  0.1915  1158.7841  0.135958 -418.051288 -418.042274 -418.041330 -418.085816  31.316 -1716.971928 -1726.424724 -1735.907640 -1602.138409
127579  gdb_127580                  Cc1cnn(c1CO)C       2.08016    1.675840    0.992300   1.5770   79.69 -0.2288  0.0117  0.2405  1211.0001  0.159632 -419.230461 -419.220858 -419.219914 -419.265526  33.974 -1829.061978 -1839.922276 -1850.591184 -1701.194469
127580  gdb_127581               CN1N=CC(C)=CC1=N       3.26539    1.360450    0.971890   2.8043   86.15 -0.2015 -0.0441  0.1574  1212.6364  0.148803 -398.153220 -398.144675 -398.143730 -398.186311  31.951 -1768.664237 -1779.299887 -1789.375171 -1646.191423
127581  gdb_127582               Cc1cc(=O)n(nc1)C       3.29665    1.362970    0.975960   3.1673   80.27 -0.2292 -0.0516  0.1776  1191.7721  0.136496 -418.059044 -418.050531 -418.049587 -418.092404  30.981 -1721.838888 -1731.606065 -1741.088981 -1606.272438
127582  gdb_127583               CN1N=CC(C)=NC1=N       3.28986    1.424580    1.006500   2.7757   82.20 -0.2167 -0.0642  0.1525  1165.0905  0.136776 -414.207490 -414.199000 -414.198056 -414.240821  31.077 -1654.114979 -1663.895962 -1673.378878 -1538.170141
127583  gdb_127584               Cc1cnn(c(=O)n1)C       3.33293    1.426760    1.011620   3.9859   76.42 -0.2477 -0.0729  0.1748  1144.4639  0.124337 -434.110021 -434.101573 -434.100628 -434.143586  30.148 -1605.223243 -1614.142028 -1623.031321 -1496.162806
127584  gdb_127585                 Cc1c(cnn1C)C=O       3.30341    1.234080    0.908690   5.4884   79.62 -0.2425 -0.0345  0.2080  1244.0555  0.135789 -418.052757 -418.043720 -418.042775 -418.087130  31.395 -1717.893739 -1727.332102 -1736.814390 -1602.962955
127585  gdb_127586               Cn1c(c(cn1)C=O)N       3.43239    1.236510    0.915360   6.0818   76.83 -0.2257 -0.0261  0.1995  1215.4737  0.124958 -434.101382 -434.092597 -434.091653 -434.135071  31.249 -1599.802193 -1608.509507 -1617.399427 -1490.819567
127586  gdb_127587               Cn1c(c(cn1)C=O)O       3.48830    1.236310    0.918090   4.5621   72.81 -0.2422 -0.0337  0.2085  1196.7620  0.112490 -453.978552 -453.969942 -453.968998 -454.012702  30.017 -1534.996201 -1542.924777 -1551.221701 -1433.040421
127587  gdb_127588                 Cn1ncc(n1)CC#C       6.00024    0.902230    0.794200   0.8265   77.14 -0.2508 -0.0043  0.2465  1395.1494  0.124198 -396.904202 -396.895378 -396.894434 -396.940032  30.717 -1612.745821 -1621.429290 -1630.319210 -1505.362716
127588  gdb_127589                 Cn1ncc(n1)CC#N       5.84492    0.901170    0.803090   4.2403   72.28 -0.2681 -0.0180  0.2501  1362.3219  0.113940 -413.011491 -413.003045 -413.002101 -413.047532  28.604 -1531.466462 -1539.497950 -1547.794874 -1430.593136
127589  gdb_127590                 Cn1ncc(n1)CC=O       4.85929    0.855760    0.793280   2.9599   73.44 -0.2472 -0.0306  0.2166  1423.6981  0.124133 -434.083975 -434.075096 -434.074152 -434.121949  29.514 -1588.879143 -1597.527472 -1606.417392 -1482.585394
127590  gdb_127591                  Cn1ncc(n1)CCO       4.84360    0.785050    0.718090   1.7984   75.75 -0.2466 -0.0019  0.2447  1572.5538  0.148558 -435.271122 -435.261852 -435.260907 -435.306941  31.925 -1705.972950 -1716.153029 -1726.228313 -1584.955957
127591  gdb_127592                  Cc1c(cnn1C)CO       2.95601    1.271420    0.936500   2.4809   79.87 -0.2215  0.0265  0.2480  1263.7183  0.159331 -419.229119 -419.219456 -419.218511 -419.264177  34.041 -1828.219861 -1839.042509 -1849.710789 -1700.347960
127592  gdb_127593                Cn1c(c(cn1)CO)N       3.03280    1.301580    0.952820   2.4974   76.00 -0.1983  0.0369  0.2353  1221.8486  0.149134 -435.280360 -435.271169 -435.270225 -435.314479  33.391 -1711.769878 -1721.999530 -1732.075442 -1589.686120
127593  gdb_127594                Cn1c(c(cn1)CO)O       3.08206    1.342690    0.967530   1.6467   71.83 -0.2097  0.0364  0.2461  1187.3796  0.137184 -455.161400 -455.152632 -455.151688 -455.195411  31.655 -1649.392346 -1658.998882 -1668.481798 -1533.978381
127594  gdb_127595               Cn1c(c(cn1)N)C#C       2.05151    1.937690    1.003980   1.9651   83.74 -0.1951 -0.0094  0.1857  1134.0332  0.124365 -396.917619 -396.908517 -396.907573 -396.952528  32.821 -1621.165109 -1629.674131 -1638.564051 -1513.204068
127595  gdb_127596               Cn1c(c(cn1)N)C#N       2.04865    1.959070    1.008810   2.5492   77.61 -0.2177 -0.0305  0.1871  1109.0390  0.114281 -413.022451 -413.013813 -413.012868 -413.056484  30.606 -1538.343961 -1546.254967 -1554.551264 -1436.210596
127596  gdb_127597               Cn1c(c(cn1)N)C=O       2.41707    1.707790    1.008000   1.4489   78.32 -0.2065 -0.0494  0.1571  1120.0940  0.125463 -434.101208 -434.092767 -434.091823 -434.134192  30.969 -1599.693006 -1608.616184 -1617.506104 -1490.267987
127597  gdb_127598                Cn1c(c(cn1)N)CO       2.10292    1.686710    0.996540   2.1399   76.75 -0.1957  0.0137  0.2094  1180.1477  0.148624 -435.273592 -435.264135 -435.263191 -435.307987  33.909 -1707.522898 -1717.585632 -1727.661544 -1585.612332
127598  gdb_127599               CN1N=CC(N)=CC1=N       3.30456    1.380800    0.980480   4.0861   83.44 -0.1924 -0.0330  0.1594  1171.4023  0.138096 -414.205749 -414.197480 -414.196535 -414.238236  31.913 -1653.022486 -1662.942148 -1672.424437 -1536.548030
127599  gdb_127600               Cn1c(=O)cc(cn1)N       3.33121    1.385560    0.985140   4.4220   77.83 -0.2196 -0.0395  0.1801  1149.8447  0.125788 -434.112865 -434.104649 -434.103704 -434.145532  30.962 -1607.007878 -1616.072246 -1624.961538 -1497.383939
127600  gdb_127601               CN1N=CC(N)=NC1=N       3.32211    1.456220    1.019190   4.1325   79.35 -0.2079 -0.0473  0.1606  1121.0729  0.126409 -430.270026 -430.261834 -430.260890 -430.302611  30.951 -1544.752710 -1553.831511 -1562.721431 -1434.717125
127601  gdb_127602               Cn1c(=O)nc(cn1)N       3.35941    1.461210    1.024980   5.0221   73.78 -0.2387 -0.0543  0.1844  1099.6848  0.113880 -450.174273 -450.166060 -450.165116 -450.207070  30.125 -1496.937780 -1505.114849 -1513.411773 -1393.772790
127602  gdb_127603                 Cn1ncc(n1)N=CN       4.99318    0.901460    0.768970   3.1786   81.26 -0.2051 -0.0078  0.1973  1434.7739  0.125813 -430.262284 -430.253445 -430.252501 -430.297249  30.692 -1539.894536 -1548.567338 -1557.457258 -1431.352422
127603  gdb_127604                 Cn1ncc(n1)NC=N       5.63007    0.974360    0.834990   2.6988   77.26 -0.2131 -0.0004  0.2127  1335.0887  0.126638 -430.257481 -430.249009 -430.248065 -430.291904  29.744 -1536.880610 -1545.783708 -1554.673628 -1427.998386
127604  gdb_127605                 Cn1ncc(n1)NC=O       5.69391    0.976960    0.838310   3.6047   72.19 -0.2329 -0.0116  0.2213  1306.0865  0.114360 -450.159004 -450.150768 -450.149824 -450.193166  28.501 -1487.356345 -1495.518982 -1503.815906 -1385.047905
127605  gdb_127606        CN1N=CC([O-])=C1C[NH3+]       2.56300    0.905810    0.683200   5.8553   82.56 -0.2093 -0.0780  0.1314  1636.5750  0.142961 -435.257460 -435.245678 -435.244734 -435.297382  38.281 -1697.399922 -1706.003698 -1716.079610 -1578.957599
127606  gdb_127607                Cn1c(c(cn1)O)CO       2.09834    1.706020    1.001010   1.1113   72.40 -0.2108  0.0120  0.2228  1157.0738  0.136296 -455.151919 -455.142761 -455.141817 -455.185876  32.847 -1643.442933 -1652.804740 -1662.287656 -1527.995083
127607  gdb_127608               CN1N=CC(O)=CC1=N       3.31652    1.381750    0.981310   3.0577   78.43 -0.2016 -0.0434  0.1582  1147.8508  0.125659 -434.080961 -434.072960 -434.072016 -434.113301  30.543 -1586.987831 -1596.187113 -1605.077033 -1477.158696
127608  gdb_127609               CN1N=CC(OC=N)=N1       4.89197    0.950270    0.802200   3.4693   72.48 -0.2425 -0.0162  0.2262  1363.3580  0.113446 -450.122946 -450.114506 -450.113561 -450.157753  28.640 -1464.729625 -1472.764251 -1481.060547 -1362.825929
127609  gdb_127610                 Cn1ncc(n1)OC=O       4.91579    0.941370    0.802690   3.9112   66.95 -0.2603 -0.0236  0.2367  1338.4480  0.101113 -470.024260 -470.016033 -470.015089 -470.058726  27.658 -1415.074211 -1422.353943 -1430.057870 -1319.694098
127610  gdb_127611               Cn1c2c(cn1)CC=C2       3.34555    1.619920    1.106620   2.3081   82.85 -0.2047 -0.0141  0.1905  1067.0003  0.138790 -380.897466 -380.890010 -380.889066 -380.929845  28.241 -1757.123091 -1767.554174 -1777.037090 -1641.197079
127611  gdb_127612               Cn1c2cc[nH]c2cn1       3.48717    1.647550    1.126880   2.4142   78.51 -0.1978  0.0142  0.2119  1029.9196  0.127857 -396.958567 -396.951100 -396.950156 -396.990957  28.133 -1646.860347 -1656.395347 -1665.285267 -1537.318611
127612  gdb_127613                  Cn1c2ccoc2cn1       3.55932    1.647740    1.134410   2.5886   74.04 -0.2160 -0.0046  0.2113  1010.1472  0.115563 -416.824060 -416.816985 -416.816041 -416.856325  26.401 -1574.726933 -1583.619363 -1591.916287 -1471.844322
127613  gdb_127614               Cn1c2cn[nH]c2cn1       3.56684    1.639630    1.131320   0.3669   73.96 -0.2178 -0.0105  0.2073  1008.9426  0.116565 -412.994124 -412.986912 -412.985968 -413.026310  26.710 -1520.568514 -1529.374347 -1537.671271 -1417.276140
127614  gdb_127615                  Cn1c2cnoc2cn1       3.61098    1.636980    1.134470   3.4074   70.16 -0.2460 -0.0361  0.2100   993.2854  0.103565 -432.842901 -432.835987 -432.835043 -432.874949  25.392 -1437.945659 -1446.049937 -1453.753865 -1341.304253
127615  gdb_127616               Cn1c2c(cn1)C=CC2       3.34043    1.624220    1.107980   2.5511   81.65 -0.2012  0.0002  0.2014  1063.1511  0.138743 -380.896302 -380.888801 -380.887857 -380.929181  28.251 -1756.392671 -1766.795515 -1776.278431 -1640.780413
127616  gdb_127617                Cn1c2c(cn1)CCC2       3.12506    1.541130    1.063710   2.5825   82.68 -0.2162  0.0288  0.2451  1136.4840  0.162815 -382.103173 -382.095186 -382.094242 -382.136334  29.720 -1885.863465 -1897.738446 -1908.407354 -1757.057203
127617  gdb_127618                Cn1c2c(cn1)NCC2       3.23294    1.554700    1.077300   2.8658   79.57 -0.1822  0.0284  0.2105  1104.8324  0.151427 -398.136800 -398.128907 -398.127963 -398.170383  29.206 -1758.360539 -1769.405325 -1779.481237 -1636.196460
127618  gdb_127619                Cn1c2c(cn1)OCC2       3.29225    1.560890    1.082810   3.5213   75.42 -0.1967  0.0220  0.2187  1083.9211  0.138606 -418.011852 -418.004027 -418.003083 -418.045214  28.368 -1692.225483 -1702.424387 -1711.907303 -1576.660288
127619  gdb_127620                Cn1c2c(cn1)COC2       3.25994    1.544400    1.069100   1.6604   75.37 -0.2259  0.0197  0.2455  1089.9445  0.138395 -418.013319 -418.005322 -418.004378 -418.048380  28.207 -1693.146039 -1703.237011 -1712.719927 -1578.646982
127620  gdb_127621             Cn1c2c(cn1)[nH]cn2       3.48937    1.717720    1.159620   2.6776   73.95 -0.2161  0.0008  0.2169   991.5567  0.116702 -413.016790 -413.009589 -413.008645 -413.049056  26.632 -1534.791633 -1543.604369 -1551.901293 -1431.549459
127621  gdb_127622                Cn1c2c(cn1)ocn2       3.55921    1.713850    1.165460   0.8757   69.63 -0.2336 -0.0205  0.2131   973.4107  0.104221 -432.881741 -432.874832 -432.873888 -432.913945  25.141 -1462.318108 -1470.425524 -1478.129452 -1365.774594
127622  gdb_127623                Cn1c2c(cn1)onn2       3.55692    1.706410    1.161670   2.9342   67.20 -0.2572 -0.0642  0.1930   960.4270  0.090747 -448.882507 -448.875484 -448.874540 -448.915589  25.154 -1314.194609 -1321.341309 -1328.452241 -1224.579421
127623  gdb_127624             Cn1c2c(cc[nH]2)cn1       3.42187    1.681330    1.135510   3.7261   77.75 -0.1946  0.0272  0.2218  1024.8605  0.127396 -396.954665 -396.946985 -396.946041 -396.987510  28.425 -1644.411807 -1653.813147 -1662.703067 -1535.155588
127624  gdb_127625             Cn1c2c(cn1)nc[nH]2       3.53475    1.684980    1.149380   5.1205   73.54 -0.2141  0.0128  0.2269   998.3932  0.116190 -413.008920 -413.001608 -413.000664 -413.041330  26.919 -1529.853137 -1538.596220 -1546.893144 -1426.701325
127625  gdb_127626                Cn1c2c(cn1)CCN2       3.17069    1.593240    1.086780   3.1520   79.43 -0.1873  0.0409  0.2282  1099.2981  0.151509 -398.140187 -398.132304 -398.131360 -398.172964  29.273 -1760.485912 -1771.536973 -1781.612885 -1637.816060
127626  gdb_127627             Cn1c2c(cn[nH]2)cn1       3.49593    1.675120    1.140680   2.6033   73.27 -0.2227  0.0037  0.2264  1003.0930  0.116205 -412.992668 -412.985256 -412.984312 -413.025400  26.951 -1519.654861 -1528.335193 -1536.632117 -1416.705106
127627  gdb_127628             Cn1c2c(cn1)nn[nH]2       3.59407    1.678390    1.152480   4.8677   69.86 -0.2457 -0.0213  0.2245   979.4295  0.103888 -429.023614 -429.016443 -429.015499 -429.056134  26.022 -1390.469583 -1398.411964 -1406.115892 -1293.764171
127628  gdb_127629                Cn1c2c(cco2)cn1       3.41847    1.729230    1.156910   1.6743   73.33 -0.2121  0.0115  0.2236   996.7200  0.115415 -416.822899 -416.815750 -416.814806 -416.855134  26.560 -1573.998395 -1582.844389 -1591.141313 -1471.096959
127629  gdb_127630                Cn1c2c(cn1)nco2       3.52944    1.728050    1.168790   2.8382   69.25 -0.2313 -0.0066  0.2247   972.0696  0.103877 -432.877063 -432.870092 -432.869148 -432.909337  25.359 -1459.382621 -1467.451132 -1475.155060 -1362.883032
127630  gdb_127631                Cn1c2c(cn1)CCO2       3.17989    1.632940    1.102330   2.4484   75.29 -0.1991  0.0390  0.2381  1072.8894  0.138731 -418.016966 -418.009012 -418.008068 -418.050724  28.403 -1695.434564 -1705.552519 -1715.035435 -1580.117863
127631  gdb_127632                Cn1c2c(cn1)OCO2       3.36397    1.646640    1.125450   2.3760   67.93 -0.1938  0.0277  0.2215  1019.9008  0.114434 -453.920636 -453.913044 -453.912099 -453.953527  27.133 -1498.653389 -1507.220770 -1515.517066 -1395.907576
127632  gdb_127633                Cn1c2c(cn1)cno2       3.47614    1.716800    1.157710   1.3793   69.66 -0.2466 -0.0194  0.2271   978.6787  0.103426 -432.846224 -432.839192 -432.838248 -432.878594  25.574 -1440.030871 -1448.061104 -1455.765032 -1343.591523
127633  gdb_127634               CN1N=CC2=C1ON=N2       3.62058    1.333920    0.980830   2.0780   75.94 -0.2240 -0.0849  0.1391  1104.8118  0.089437 -448.927306 -448.919382 -448.918438 -448.960276  27.646 -1342.306384 -1348.887699 -1355.998631 -1252.620916
127634  gdb_127635               CN1N=CC=C(C)C1=N       2.47561    1.789700    1.052280   1.3292   84.95 -0.2042 -0.0428  0.1615  1127.5037  0.149096 -398.151823 -398.143488 -398.142544 -398.184521  31.713 -1767.787607 -1778.555034 -1788.630946 -1645.068182
127635  gdb_127636                 Cc1ccnn(c1=O)C       2.48624    1.814310    1.062610   2.3295   79.86 -0.2278 -0.0514  0.1765  1104.4709  0.136664 -418.061043 -418.052604 -418.051660 -418.094220  30.841 -1723.093278 -1732.906892 -1742.389808 -1607.411994
127636  gdb_127637               CN1N=CC=C(N)C1=N       2.48998    1.836640    1.065860   3.3303   82.77 -0.1910 -0.0302  0.1609  1089.8489  0.138504 -414.205697 -414.197590 -414.196646 -414.238021  31.492 -1652.989855 -1663.011174 -1672.494090 -1536.413116
127637  gdb_127638               Cn1c(=O)c(ccn1)N       2.49591    1.879120    1.079590   2.5550   77.49 -0.2053 -0.0301  0.1752  1062.9399  0.126108 -434.119373 -434.111174 -434.110230 -434.152104  30.713 -1611.091707 -1620.166742 -1629.056662 -1501.507928
127638  gdb_127639               CN1N=CC=C(O)C1=N       2.50678    1.840080    1.068170   3.5506   77.90 -0.1973 -0.0359  0.1613  1069.2088  0.126089 -434.082189 -434.074295 -434.073351 -434.114432  30.224 -1587.758412 -1597.024838 -1605.914758 -1477.868409
127639  gdb_127640                 CC(=O)c1ccnn1C       2.77477    1.538780    1.002170   1.7385   78.07 -0.2551 -0.0512  0.2039  1149.6646  0.136364 -418.056968 -418.048300 -418.047356 -418.090701  31.049 -1720.536179 -1730.206093 -1739.689009 -1605.203790
127640  gdb_127641               Cn1c(ccn1)C(=O)N       2.84860    1.553070    1.016020   2.8576   73.76 -0.2514 -0.0288  0.2226  1111.2172  0.126060 -434.125785 -434.117343 -434.116399 -434.159306  30.707 -1615.115295 -1624.037845 -1632.927765 -1506.027248
127641  gdb_127642                Cn1c(ccn1)C2CC2       3.03184    1.366510    1.008050   2.6899   82.42 -0.2252  0.0249  0.2502  1195.7427  0.161062 -382.081696 -382.073183 -382.072239 -382.115983  31.174 -1872.386455 -1883.931365 -1894.600273 -1744.286767
127642  gdb_127643                CN1N=CC=C1C1CN1       3.06993    1.374470    1.015530   1.2166   79.14 -0.2335  0.0121  0.2456  1167.8740  0.150139 -398.120907 -398.112616 -398.111672 -398.154746  30.124 -1748.387539 -1759.182576 -1769.258488 -1626.384101
127643  gdb_127644                CN1N=CC=C1C1CO1       3.34536    1.387920    1.056680   2.2704   76.08 -0.2349  0.0058  0.2406  1115.7253  0.137625 -418.001289 -417.993378 -417.992433 -418.034014  29.289 -1685.597106 -1695.742044 -1705.224332 -1569.632187
127644  gdb_127645                 Cn1c(ccn1)CC#C       3.10434    1.256010    1.013470   2.2001   80.25 -0.2362  0.0187  0.2549  1184.2393  0.136063 -380.858667 -380.849880 -380.848935 -380.892822  31.760 -1732.776370 -1742.372237 -1751.854526 -1617.964813
127645  gdb_127646                 Cn1c(ccn1)CC#N       3.15882    1.266580    1.013740   3.1288   75.28 -0.2523  0.0020  0.2543  1154.9651  0.125827 -396.965617 -396.957231 -396.956286 -396.999545  29.642 -1651.284286 -1660.242604 -1669.131897 -1542.707659
127646  gdb_127647                 Cn1c(ccn1)CC=O       3.10645    1.255660    0.989020   2.1008   76.38 -0.2386 -0.0373  0.2013  1183.1853  0.136312 -418.038793 -418.030127 -418.029183 -418.073103  30.477 -1709.131203 -1718.802372 -1728.285288 -1594.160887
127647  gdb_127648                  Cn1c(ccn1)CCO       3.24131    1.010580    0.824350   2.0153   78.54 -0.2309  0.0229  0.2538  1392.4578  0.160118 -419.225147 -419.215755 -419.214811 -419.260771  33.052 -1825.727395 -1836.720098 -1847.389006 -1698.210664
127648  gdb_127649                Cn1c(ccn1)N2CC2       3.08078    1.463080    1.056270   3.0611   79.73 -0.2101  0.0313  0.2414  1133.8976  0.149432 -398.116072 -398.107829 -398.106884 -398.149496  30.267 -1745.353533 -1756.178690 -1766.253975 -1623.089679
127649  gdb_127650                 Cn1c(ccn1)NC=O       3.22843    1.290430    0.927380   4.3812   75.31 -0.2192 -0.0090  0.2102  1196.3104  0.125641 -434.108273 -434.099842 -434.098898 -434.142159  29.889 -1604.126357 -1613.055810 -1621.945730 -1495.267351
127650  gdb_127651                 CN1N=CC=C1OC=N       3.47961    1.161190    0.889030   1.8680   75.33 -0.2338 -0.0030  0.2307  1256.3619  0.124990 -434.077427 -434.068817 -434.067872 -434.112342  29.812 -1584.770214 -1593.587343 -1602.476636 -1476.556915
127651  gdb_127652                 Cn1c(ccn1)OC=O       3.45907    1.160310    0.894820   1.1227   70.07 -0.2479 -0.0210  0.2269  1226.8176  0.112699 -453.978990 -453.970592 -453.969648 -454.013386  28.827 -1535.271050 -1543.332658 -1551.629582 -1433.469637
127652  gdb_127653               CN1N=CN(C=O)C1=N       3.65528    1.296390    0.962820   0.8658   72.14 -0.2177 -0.0490  0.1687  1152.4948  0.112927 -450.154064 -450.145552 -450.144608 -450.188768  29.480 -1484.256450 -1492.245895 -1500.542819 -1382.288120
127653  gdb_127654              Cn1c(=O)n(cn1)C=O       3.70329    1.304290    0.970500   2.0776   66.48 -0.2452 -0.0525  0.1927  1130.8486  0.101562 -470.065820 -470.057746 -470.056802 -470.098976  28.002 -1441.153485 -1448.529225 -1456.233153 -1344.951335
127654  gdb_127655                  Cn1c2nccn2cn1       3.51717    1.774780    1.188510   1.5146   73.67 -0.2047  0.0010  0.2057   975.8391  0.116033 -413.015397 -413.008241 -413.007297 -413.048038  26.299 -1533.917513 -1542.758487 -1551.055411 -1430.910655
127655  gdb_127656                  Cn1c2nncn2cn1       3.58654    1.763000    1.191070   3.8935   69.28 -0.2249 -0.0203  0.2046   956.8792  0.103951 -429.043875 -429.036884 -429.035940 -429.076053  25.343 -1403.183543 -1411.238876 -1418.942804 -1306.263522
127656  gdb_127657                  Cn1c2ncnn2cn1       3.63046    1.777200    1.202220   2.1330   69.05 -0.2373 -0.0120  0.2253   951.2586  0.104770 -429.059139 -429.052195 -429.051251 -429.092495  24.804 -1412.761840 -1420.846666 -1428.550594 -1316.581025
127657  gdb_127658                  Cn1c2nnnn2cn1       3.68415    1.764420    1.202160   4.8048   65.38 -0.2556 -0.0400  0.2156   935.1312  0.091794 -445.067492 -445.060646 -445.059702 -445.099870  24.302 -1269.399251 -1276.656393 -1283.767325 -1178.982107
127658  gdb_127659               CN1N=CN=C(C)C1=N       2.54855    1.805790    1.070930   1.9157   80.62 -0.2190 -0.0595  0.1596  1097.0056  0.137027 -414.202784 -414.194481 -414.193537 -414.235646  30.924 -1651.161922 -1661.060249 -1670.543165 -1534.922782
127659  gdb_127660               Cc1c(=O)n(ncn1)C       2.56092    1.827770    1.080750   1.0054   75.70 -0.2424 -0.0698  0.1726  1074.7086  0.124631 -434.109761 -434.101366 -434.100422 -434.143129  30.046 -1605.060090 -1614.012134 -1622.902054 -1495.876034
127660  gdb_127661               CN1N=CN=C(N)C1=N       2.56840    1.855710    1.086530   2.2141   78.04 -0.2045 -0.0421  0.1623  1058.2125  0.126826 -430.266048 -430.258011 -430.257067 -430.298488  30.594 -1542.256480 -1551.432544 -1560.322464 -1432.129905
127661  gdb_127662               Cn1c(=O)c(ncn1)N       2.57126    1.896810    1.099050   0.9900   72.50 -0.2213 -0.0421  0.1792  1032.6461  0.114436 -450.178422 -450.170203 -450.169259 -450.211701  29.750 -1499.541315 -1507.714619 -1516.011543 -1396.678784
127662  gdb_127663               CN1N=CN=C(O)C1=N       2.59115    1.860520    1.090270   1.4386   73.30 -0.2135 -0.0512  0.1623  1037.2349  0.114805 -450.146004 -450.138319 -450.137375 -450.178249  28.843 -1479.198728 -1487.707122 -1496.004046 -1375.687353
127663  gdb_127664                 CC(=O)c1ncnn1C       2.78550    1.589530    1.024830   0.2614   73.18 -0.2652 -0.0639  0.2013  1115.8055  0.124691 -434.119581 -434.110927 -434.109983 -434.153750  29.957 -1611.222229 -1620.011747 -1628.901667 -1502.540808
127664  gdb_127665               Cn1c(ncn1)C(=O)N       2.84148    1.603350    1.031650   1.0718   69.18 -0.2677 -0.0404  0.2272  1082.2012  0.114843 -450.193685 -450.185417 -450.184473 -450.227134  29.377 -1509.118984 -1517.261541 -1525.558465 -1406.363131
127665  gdb_127666                Cn1c(ncn1)C2CC2       3.13676    1.344140    1.022610   3.2867   78.98 -0.2362  0.0152  0.2514  1179.8096  0.149894 -398.148783 -398.140450 -398.139506 -398.183089  29.908 -1765.879979 -1776.648661 -1786.724573 -1644.169589
127666  gdb_127667                CN1N=CN=C1C1CN1       3.18556    1.359870    1.028660   2.5646   75.60 -0.2375  0.0031  0.2406  1149.3542  0.138963 -414.188659 -414.180556 -414.179612 -414.222526  28.790 -1642.298357 -1652.322186 -1661.805102 -1526.689864
127667  gdb_127668                CN1N=CN=C1C1CO1       3.32102    1.430100    1.077910   2.5860   71.14 -0.2540 -0.0057  0.2483  1084.2598  0.126186 -434.065849 -434.058045 -434.057101 -434.098779  28.101 -1577.504915 -1586.827816 -1595.717736 -1468.046010
127668  gdb_127669                 Cn1c(ncn1)CC#C       3.16086    1.287260    1.020650   2.9876   75.55 -0.2557  0.0051  0.2608  1155.2110  0.124868 -396.923116 -396.914563 -396.913619 -396.956966  30.490 -1624.614526 -1633.468050 -1642.357970 -1515.988953
127669  gdb_127670                 Cn1c(ncn1)CC#N       3.21587    1.302680    1.024390   2.8258   70.46 -0.2708 -0.0111  0.2597  1123.3796  0.114344 -413.029323 -413.021024 -413.020080 -413.063666  28.472 -1542.656203 -1550.779934 -1559.076858 -1440.717366
127670  gdb_127671                 Cn1c(ncn1)CC=O       3.11658    1.291550    1.004830   1.3912   71.50 -0.2547 -0.0461  0.2086  1150.9272  0.124985 -434.103166 -434.094641 -434.093697 -434.137563  29.263 -1600.921669 -1609.792136 -1618.682056 -1492.383319
127671  gdb_127672                  Cn1c(ncn1)CCO       3.23055    1.028150    0.834120   2.0723   73.86 -0.2494  0.0098  0.2592  1365.5835  0.148804 -435.290237 -435.280949 -435.280005 -435.326521  31.825 -1717.967785 -1728.136568 -1738.212480 -1597.242583
127672  gdb_127673                Cn1c(ncn1)N2CC2       3.15010    1.453950    1.080780   2.5961   75.49 -0.2396  0.0163  0.2560  1111.9292  0.138267 -414.185034 -414.176973 -414.176029 -414.219170  28.889 -1640.023637 -1650.073821 -1659.556737 -1524.583944
127673  gdb_127674                 Cn1c(ncn1)NC=N       3.54619    1.128180    0.860580   1.8010   76.68 -0.2232 -0.0013  0.2220  1284.3414  0.126489 -430.278182 -430.269513 -430.268569 -430.312887  29.873 -1549.870674 -1558.650152 -1567.540072 -1441.165407
127674  gdb_127675                 Cn1c(ncn1)NC=O       3.21650    1.444680    1.078090   2.8757   68.87 -0.2467 -0.0176  0.2292  1069.0567  0.114773 -450.175190 -450.167095 -450.166151 -450.208652  28.308 -1497.513205 -1505.764321 -1514.061245 -1394.765509
127675  gdb_127676                 CN1N=CN=C1OC=N       3.57129    1.186900    0.895880   0.2714   70.81 -0.2478 -0.0071  0.2407  1229.2589  0.113931 -450.147374 -450.138992 -450.138048 -450.181685  28.518 -1480.058415 -1488.129436 -1496.426360 -1377.843474
127676  gdb_127677                 Cn1c(ncn1)OC=O       3.58424    1.175470    0.890180   1.9023   65.86 -0.2607 -0.0282  0.2324  1209.4843  0.101394 -470.047217 -470.038896 -470.037952 -470.082291  27.643 -1429.479935 -1436.700681 -1444.404609 -1334.481347
127677  gdb_127678               CN1N=CNC(=N)C1=N       2.52260    1.874290    1.082560   4.4314   78.15 -0.2051 -0.0246  0.1805  1059.7763  0.126835 -430.255587 -430.247500 -430.246556 -430.288405  30.125 -1535.692108 -1544.836797 -1553.726717 -1425.802732
127678  gdb_127679               CN1N=CNC(=N)C1=O       2.52982    1.876340    1.084590   5.1858   73.48 -0.2224 -0.0335  0.1889  1044.5014  0.114152 -450.151114 -450.142998 -450.142054 -450.184639  29.301 -1482.405299 -1490.643237 -1498.940161 -1379.697136
127679  gdb_127680               CN1N=CNC(=O)C1=N       2.54646    1.869640    1.085370   3.6415   72.90 -0.2164 -0.0393  0.1771  1039.8282  0.114811 -450.160052 -450.152179 -450.151235 -450.192698  28.952 -1488.013974 -1496.404397 -1504.701321 -1384.754231
127680  gdb_127681           Cn1c(=O)c(=O)[nH]cn1       2.55371    1.867730    1.086060   4.8744   68.00 -0.2373 -0.0482  0.1891  1025.5954  0.102169 -470.055362 -470.047452 -470.046508 -470.088779  28.163 -1434.590996 -1442.069648 -1449.773576 -1338.552626
127681  gdb_127682               CN1N=COC(=N)C1=N       2.57577    1.874520    1.092330   2.4760   73.37 -0.2233 -0.0431  0.1802  1038.7872  0.113922 -450.126374 -450.118386 -450.117441 -450.159380  29.021 -1466.880726 -1475.198985 -1483.495282 -1363.846886
127682  gdb_127683               CN1N=COC(=N)C1=O       2.58329    1.868620    1.091770   3.7351   68.94 -0.2443 -0.0530  0.1913  1025.7931  0.101343 -470.021348 -470.013398 -470.012453 -470.054665  28.214 -1413.246904 -1420.700456 -1428.403757 -1317.145784
127683  gdb_127684               CN1N=COC(=O)C1=N       2.59141    1.876330    1.095760   2.6233   68.38 -0.2346 -0.0602  0.1744  1019.3095  0.101681 -470.025810 -470.017992 -470.017048 -470.058635  28.076 -1416.046850 -1423.583233 -1431.287161 -1319.636994
127684  gdb_127685              Cn1c(=O)c(=O)ocn1       2.59775    1.867330    1.093910   4.2176   63.68 -0.2581 -0.0700  0.1881  1007.4143  0.089141 -489.920483 -489.912684 -489.911740 -489.953697  27.316 -1362.224148 -1368.883901 -1375.994833 -1272.795957
127685  gdb_127686             CN1N=NC(=N)C(C)=N1       3.05238    1.504960    1.020750   3.2518   80.44 -0.2328 -0.0596  0.1732  1134.0212  0.124071 -430.206734 -430.198243 -430.197299 -430.240297  30.543 -1505.036411 -1513.927586 -1522.817506 -1395.614529
127686  gdb_127687             CN1N=NC(=N)C(N)=N1       3.24551    1.511740    1.038100   3.5341   78.29 -0.2130 -0.0421  0.1709  1092.3497  0.113649 -446.271424 -446.263121 -446.262176 -446.304415  30.326 -1397.025797 -1405.145763 -1413.442060 -1293.622354
127687  gdb_127688               CN1N=NC(=N)C=C1C       3.09939    1.436170    0.993640   5.9348   84.05 -0.2129 -0.0479  0.1650  1166.9731  0.136252 -414.170720 -414.162225 -414.161281 -414.203977  31.340 -1631.041473 -1640.819318 -1650.302234 -1515.050199
127688  gdb_127689               CN1N=NC(=N)C=C1N       3.19594    1.446920    1.003740   6.6726   80.93 -0.2026 -0.0449  0.1577  1132.9672  0.125448 -430.221971 -430.213684 -430.212740 -430.254795  31.135 -1514.597766 -1523.616952 -1532.506872 -1404.712154
127689  gdb_127690               CN1N=NC(=N)C=C1O       3.25935    1.446610    1.008290   5.3198   76.38 -0.2122 -0.0510  0.1612  1110.6731  0.112932 -450.101747 -450.093649 -450.092705 -450.134551  29.966 -1451.427062 -1459.676295 -1467.973219 -1348.266465
127690  gdb_127691               CN1N=NC(=N)N=C1C       3.08050    1.514310    1.045580   5.9639   78.33 -0.2396 -0.0636  0.1760  1113.4004  0.124224 -430.226820 -430.218400 -430.217456 -430.260210  30.481 -1517.640557 -1526.576285 -1535.466205 -1408.110116
127691  gdb_127692               CN1N=NC(=N)N=C1N       3.19632    1.524060    1.046120   6.8564   75.47 -0.2286 -0.0588  0.1698  1084.5411  0.113738 -446.286750 -446.278562 -446.277618 -446.319945  30.125 -1406.643000 -1414.835130 -1423.132054 -1303.367568
127692  gdb_127693               CN1N=NC(=N)N=C1O       3.27375    1.519480    1.044640   5.0329   71.15 -0.2401 -0.0684  0.1717  1066.3517  0.101569 -466.169736 -466.161773 -466.160828 -466.203555  28.493 -1345.486600 -1352.931367 -1360.634667 -1249.340299
127693  gdb_127694               CN1N=NC(=N)NC1=N       3.29412    1.502880    1.038740   1.9569   76.18 -0.2539 -0.0707  0.1832  1086.0405  0.114329 -446.290616 -446.282659 -446.281715 -446.323431  29.333 -1409.068949 -1417.406034 -1425.702958 -1305.555065
127694  gdb_127695               CN1N=NC(=N)NC1=O       3.30689    1.509240    1.043070   1.7699   70.48 -0.2622 -0.0805  0.1816  1066.2836  0.102158 -466.197913 -466.190045 -466.189101 -466.230856  28.244 -1363.167921 -1370.672301 -1378.376229 -1266.471922
127695  gdb_127696               CN1N=NC(=N)OC1=O       3.33524    1.550680    1.065620   3.4394   66.81 -0.2838 -0.0980  0.1858  1036.6379  0.088954 -486.060670 -486.052857 -486.051913 -486.094110  27.284 -1289.317642 -1295.967982 -1303.078914 -1199.671079
127696  gdb_127697               CC(=O)c1nnn(n1)C       4.40330    1.099350    0.889460   2.8722   70.01 -0.2587 -0.0597  0.1990  1260.7878  0.112010 -450.134341 -450.125710 -450.124766 -450.168710  29.297 -1471.880090 -1479.794861 -1488.091785 -1369.701545
127697  gdb_127698               Cn1nc(nn1)C(=N)N       4.48430    1.120260    0.902650   1.2403   71.28 -0.2400 -0.0330  0.2070  1237.0408  0.114297 -446.302648 -446.294334 -446.293390 -446.336145  29.686 -1416.619138 -1424.732202 -1433.029126 -1313.533214
127698  gdb_127699               Cn1nc(nn1)C(=O)N       4.55161    1.111510    0.898440   2.7304   65.95 -0.2588 -0.0405  0.2184  1220.6681  0.101955 -466.207367 -466.199023 -466.198078 -466.241110  28.863 -1369.100391 -1376.306077 -1384.009378 -1272.906399
127699  gdb_127700                Cn1nc(nn1)C2CC2       5.69854    0.985560    0.904890   2.1882   76.76 -0.2543 -0.0163  0.2380  1309.4600  0.137594 -414.171089 -414.162981 -414.162037 -414.204636  29.094 -1631.273024 -1641.293715 -1650.776631 -1515.463728
127700  gdb_127701              CN1N=NC(=N1)C1CN1       5.85653    0.994450    0.910210   3.0997   73.27 -0.2436 -0.0263  0.2173  1275.5515  0.126537 -430.210278 -430.202343 -430.201399 -430.243668  28.025 -1507.260303 -1516.500373 -1525.390293 -1397.729862
127701  gdb_127702              CN1N=NC(=N1)C1CO1       5.92355    0.987090    0.900580   3.3857   69.21 -0.2702 -0.0269  0.2433  1267.7773  0.113435 -450.087085 -450.079199 -450.078255 -450.120589  27.378 -1442.226525 -1450.608790 -1458.905714 -1339.505184
127702  gdb_127703                Cn1nc(nn1)N2CC2       5.09040    1.092090    0.941890   2.6733   73.34 -0.2327 -0.0169  0.2158  1231.6692  0.125827 -430.203580 -430.195614 -430.194670 -430.237132  28.139 -1503.057247 -1512.277865 -1521.167785 -1393.628463
127703  gdb_127704               Cc1c(=O)nnn(n1)C       3.09356    1.500840    1.023410   5.1986   74.05 -0.2337 -0.0692  0.1645  1114.0942  0.111599 -450.099961 -450.091574 -450.090630 -450.133474  29.719 -1450.306331 -1458.374214 -1466.671138 -1347.590638
127704  gdb_127705               Cn1nc(c(=O)nn1)N       3.29220    1.508450    1.041270   5.5680   71.86 -0.2320 -0.0566  0.1754  1072.0627  0.101360 -466.164753 -466.156658 -466.155714 -466.197504  29.362 -1342.359723 -1349.721658 -1357.425586 -1245.543242
127705  gdb_127706                 Cc1cc(=O)nnn1C       3.11563    1.431260    0.992950   7.7768   77.03 -0.2260 -0.0550  0.1711  1146.5447  0.123813 -434.066887 -434.058546 -434.057602 -434.100010  30.496 -1578.156270 -1587.142198 -1596.032118 -1468.818474
127706  gdb_127707               Cn1c(cc(=O)nn1)N       3.20626    1.443530    1.002800   8.5908   74.06 -0.2223 -0.0503  0.1720  1112.6245  0.112963 -450.119939 -450.111803 -450.110859 -450.152595  30.390 -1462.842706 -1471.068094 -1479.365018 -1359.589237
127707  gdb_127708               Cn1c(cc(=O)nn1)O       3.27136    1.442300    1.007340   7.1421   69.77 -0.2313 -0.0578  0.1735  1090.6271  0.100530 -469.999202 -469.991286 -469.990342 -470.031831  29.068 -1399.350090 -1406.824977 -1414.528905 -1302.817243
127708  gdb_127709                 Cc1nc(=O)nnn1C       3.08807    1.513170    1.046860   7.6055   71.70 -0.2401 -0.0713  0.1688  1092.9951  0.111796 -450.124426 -450.116130 -450.115186 -450.157740  29.643 -1465.658339 -1473.783325 -1482.080249 -1362.817771
127709  gdb_127710               Cn1c(nc(=O)nn1)N       3.21109    1.520160    1.043350   8.6373   68.82 -0.2358 -0.0650  0.1708  1066.0363  0.101193 -466.185945 -466.177837 -466.176893 -466.219211  29.425 -1355.657893 -1363.011671 -1370.715599 -1259.164579
127710  gdb_127711               Cn1c(nc(=O)nn1)O       3.28596    1.516320    1.044390   6.7010   64.68 -0.2490 -0.0762  0.1728  1046.7098  0.089138 -486.068126 -486.060330 -486.059386 -486.101573  27.649 -1293.996349 -1300.657357 -1307.768289 -1204.354178
127711  gdb_127712               CN1N=NC(=O)NC1=N       3.30797    1.497440    1.037500   3.9426   69.77 -0.2646 -0.0812  0.1835  1067.1515  0.102021 -466.188009 -466.180269 -466.179325 -466.220572  28.305 -1356.953072 -1364.537773 -1372.241701 -1260.018619
127712  gdb_127713               CN1N=NC(=O)OC1=N       3.32092    1.540320    1.059240   3.9524   66.42 -0.2822 -0.0997  0.1825  1037.8766  0.088863 -486.056858 -486.049174 -486.048230 -486.089690  27.353 -1286.925578 -1293.656867 -1300.767799 -1196.897489
127713  gdb_127714                 Cc1c(nnn1C)C#C       3.38759    1.304380    0.953040   5.0705   81.93 -0.2304 -0.0052  0.2253  1193.7671  0.123306 -396.909887 -396.900965 -396.900021 -396.943576  31.897 -1616.313209 -1624.935183 -1633.825103 -1507.586607
127714  gdb_127715               Cn1c(c(nn1)C#C)N       3.50993    1.314320    0.963450   5.6757   79.10 -0.2132  0.0070  0.2202  1163.2451  0.112445 -412.957021 -412.948292 -412.947348 -412.990296  31.757 -1497.286047 -1505.139950 -1513.436874 -1394.677031
127715  gdb_127716               Cn1c(c(nn1)C#C)O       3.56623    1.319670    0.969130   4.4689   74.90 -0.2258 -0.0004  0.2254  1142.5763  0.100000 -432.833730 -432.825188 -432.824244 -432.867316  30.526 -1432.190774 -1439.273468 -1446.977396 -1336.514476
127716  gdb_127717                 Cc1c(nnn1C)C#N       3.37867    1.313320    0.957100   7.2215   75.44 -0.2671 -0.0268  0.2402  1165.2036  0.113042 -413.014536 -413.005985 -413.005041 -413.048076  29.754 -1533.377227 -1541.342827 -1549.639751 -1430.934501
127717  gdb_127718               Cn1c(c(nn1)C#N)N       3.50719    1.322410    0.967280   7.5876   72.65 -0.2420 -0.0138  0.2282  1135.0554  0.102195 -429.062454 -429.054121 -429.053177 -429.095511  29.650 -1414.842032 -1422.055248 -1429.759176 -1318.473593
127718  gdb_127719               Cc1c(n(nn1)C)C#C       2.07203    1.902130    1.004190   3.8801   81.91 -0.2372 -0.0292  0.2080  1144.6922  0.123102 -396.911702 -396.902528 -396.901584 -396.946748  31.980 -1617.452138 -1625.915980 -1634.805900 -1509.577066
127719  gdb_127720               Cc1c(n(nn1)C)C#N       2.07048    1.919960    1.008780   1.1274   75.88 -0.2702 -0.0530  0.2172  1120.0738  0.112840 -413.013873 -413.005081 -413.004137 -413.048660  29.832 -1532.961189 -1540.775558 -1549.072482 -1431.300966
127720  gdb_127721               Cc1c(n(nn1)C)C=O       2.40022    1.685230    1.002450   1.5133   75.34 -0.2672 -0.0725  0.1947  1136.4960  0.123805 -434.090054 -434.081173 -434.080229 -434.124680  30.438 -1592.693771 -1601.340845 -1610.230765 -1484.299121
127721  gdb_127722                Cc1c(n(nn1)C)CO       2.15129    1.655640    0.999170   3.2824   75.55 -0.2438 -0.0047  0.2391  1188.6258  0.147409 -435.271013 -435.261483 -435.260539 -435.306181  33.122 -1705.904552 -1715.921478 -1725.997390 -1584.479050
127722  gdb_127723               CN1N=NC(C)=CC1=N       3.30321    1.395600    0.993140   1.8498   82.07 -0.2257 -0.0609  0.1648  1176.8161  0.136499 -414.181969 -414.173584 -414.172639 -414.214883  31.153 -1638.100322 -1647.947193 -1657.429482 -1521.893813
127723  gdb_127724               CN1N=NC(C)=CC1=O       3.32802    1.399100    0.997170   1.1270   76.36 -0.2509 -0.0694  0.1815  1156.0723  0.124087 -434.085980 -434.077632 -434.076688 -434.119056  30.263 -1590.137299 -1599.118835 -1608.008755 -1480.770010
127724  gdb_127725               CN1N=NC(C)=NC1=N       3.32927    1.459510    1.027580   0.4151   77.55 -0.2440 -0.0807  0.1633  1131.1480  0.124571 -430.238988 -430.230654 -430.229709 -430.272111  30.253 -1525.276086 -1534.265780 -1543.155073 -1415.578100
127725  gdb_127726               Cc1nc(=O)n(nn1)C       3.36786    1.462080    1.032530   1.9802   71.99 -0.2543 -0.0905  0.1638  1110.8529  0.112034 -450.139781 -450.131474 -450.130530 -450.173109  29.402 -1475.293739 -1483.411823 -1491.708747 -1372.461957
127726  gdb_127727                 Cc1c(nnn1C)C=O       3.35077    1.250100    0.920970   7.5788   75.69 -0.2490 -0.0452  0.2038  1218.8483  0.123437 -434.084542 -434.075664 -434.074720 -434.118601  30.618 -1589.234941 -1597.883898 -1606.773818 -1480.484494
127727  gdb_127728               Cn1c(c(nn1)C=O)N       3.48777    1.251860    0.927530   8.2779   73.34 -0.2395 -0.0372  0.2023  1190.4152  0.112478 -450.132619 -450.123978 -450.123033 -450.166045  30.563 -1470.799520 -1478.708016 -1487.004312 -1368.029233
127728  gdb_127729                 Cn1nc(nn1)CC#C       4.23568    0.977000    0.886540   2.6842   73.05 -0.2681 -0.0255  0.2427  1311.4447  0.112276 -412.944029 -412.935441 -412.934497 -412.979298  29.750 -1489.133450 -1497.075832 -1505.372756 -1387.775687
127729  gdb_127730                 Cn1nc(nn1)CC#N       4.19834    0.994710    0.876920   4.3887   68.18 -0.3022 -0.0399  0.2623  1282.4537  0.102033 -429.050788 -429.042610 -429.041666 -429.085517  27.626 -1407.521512 -1414.831992 -1422.535920 -1312.202268
127730  gdb_127731                 Cn1nc(nn1)CC=O       5.01025    0.863080    0.799700   3.5985   69.09 -0.2572 -0.0323  0.2249  1400.5342  0.112125 -450.124671 -450.116091 -450.115146 -450.160004  28.642 -1465.812078 -1473.758852 -1482.055149 -1364.238451
127731  gdb_127732                  Cn1nc(nn1)CCO       5.41018    0.781500    0.728170   2.0817   71.75 -0.2653 -0.0217  0.2436  1545.4651  0.136538 -451.313034 -451.303965 -451.303021 -451.348395  31.009 -1583.668936 -1593.085964 -1602.568880 -1468.741918
127732  gdb_127733        CN1N=NC(C[NH3+])=C1[O-]       3.10688    1.371890    0.979870   4.1507   72.13 -0.2129  0.0226  0.2356  1181.2407  0.137831 -451.324145 -451.315463 -451.314519 -451.358029  31.248 -1590.641189 -1600.301062 -1609.783978 -1474.787340
127733  gdb_127734                  Cc1c(nnn1C)CO       2.98223    1.282940    0.947280   4.0087   75.34 -0.2398  0.0034  0.2432  1237.6490  0.147622 -435.271624 -435.262246 -435.261302 -435.306161  33.038 -1706.287960 -1716.400267 -1726.476179 -1584.466500
127734  gdb_127735                Cn1c(c(nn1)CO)N       3.07575    1.318880    0.963470   4.5012   72.27 -0.2119  0.0167  0.2286  1196.7383  0.137004 -451.319377 -451.310362 -451.309417 -451.353183  32.582 -1587.649226 -1597.100139 -1606.582427 -1471.746431
127735  gdb_127736                Cn1c(c(nn1)CO)O       3.11895    1.362790    0.977290   3.1476   67.96 -0.2243  0.0139  0.2382  1162.4383  0.124873 -471.198850 -471.190163 -471.189219 -471.232834  30.922 -1524.288387 -1533.056570 -1541.946490 -1415.234853
127736  gdb_127737               Cn1c(c(nn1)N)C#C       2.11110    1.914050    1.011270   3.5459   79.68 -0.2074 -0.0241  0.1833  1112.8028  0.112621 -412.960797 -412.952073 -412.951128 -412.994163  31.777 -1499.655521 -1507.512561 -1515.808858 -1397.103608
127737  gdb_127738               Cn1c(c(nn1)N)C#N       2.11217    1.930550    1.015920   1.0138   73.65 -0.2327 -0.0459  0.1867  1087.8896  0.102388 -429.064249 -429.055926 -429.054982 -429.097411  29.626 -1415.968411 -1423.187902 -1430.891830 -1319.665860
127738  gdb_127739               Cn1c(c(nn1)N)C=O       2.42030    1.737290    1.018410   2.2328   73.87 -0.2219 -0.0611  0.1608  1096.2676  0.113274 -450.143517 -450.135151 -450.134207 -450.176411  30.227 -1477.638113 -1485.719174 -1494.016098 -1374.533992
127739  gdb_127740                Cn1c(c(nn1)N)CO       2.17958    1.663380    1.002840   3.1131   72.63 -0.2114 -0.0042  0.2073  1158.6580  0.136800 -451.317905 -451.308709 -451.307765 -451.351944  32.833 -1586.725532 -1596.062866 -1605.545782 -1470.968947
127740  gdb_127741               CN1N=NC(N)=CC1=N       3.34734    1.421490    1.004510   2.8539   79.63 -0.2095 -0.0514  0.1580  1133.7785  0.125899 -430.239106 -430.230998 -430.230054 -430.271450  31.060 -1525.350132 -1534.481643 -1543.371563 -1415.163317
127741  gdb_127742               CN1N=NC(N)=CC1=O       3.36523    1.428110    1.009310   2.7148   74.12 -0.2342 -0.0583  0.1759  1112.1450  0.113458 -450.144785 -450.136690 -450.135746 -450.177277  30.239 -1478.433794 -1486.684910 -1494.981834 -1375.077414
127742  gdb_127743               CN1N=NC(N)=NC1=N       3.36279    1.498030    1.043080   2.2379   74.83 -0.2297 -0.0641  0.1656  1085.2690  0.113849 -446.305892 -446.297389 -446.296445 -446.340391  30.263 -1418.654777 -1426.649242 -1434.946166 -1316.197617
127743  gdb_127744               Cn1c(=O)nc(nn1)N       3.39267    1.503310    1.048530   2.9174   69.43 -0.2481 -0.0730  0.1751  1064.5148  0.101718 -466.208297 -466.200157 -466.199212 -466.241122  29.257 -1369.683975 -1377.017672 -1384.720973 -1272.913929
127744  gdb_127745                 Cn1nc(nn1)N=CN       7.35383    0.845480    0.762030   1.8085   77.30 -0.2200 -0.0072  0.2128  1438.2656  0.113688 -446.305995 -446.297211 -446.296267 -446.340458  29.918 -1418.719410 -1426.537545 -1434.834469 -1316.239661
127745  gdb_127746                 Cn1nc(nn1)NC=N       5.96468    0.969950    0.838710   4.3393   73.51 -0.2289 -0.0186  0.2103  1320.8151  0.114269 -446.290594 -446.282224 -446.281280 -446.324925  28.902 -1409.055144 -1417.133068 -1425.429992 -1306.492563
127746  gdb_127747                 Cn1nc(nn1)NC=O       6.03169    0.971510    0.841200   5.6271   68.43 -0.2533 -0.0287  0.2246  1292.5473  0.101998 -466.192306 -466.184176 -466.183232 -466.226354  27.689 -1359.649478 -1366.989451 -1374.693379 -1263.646876
127747  gdb_127748               Cn1c(c(nn1)O)C#C       2.15329    1.892610    1.013730   2.6137   75.16 -0.2241 -0.0301  0.1941  1092.7290  0.100456 -432.837783 -432.829431 -432.828487 -432.870877  30.276 -1434.734068 -1441.935988 -1449.639916 -1338.749036
127748  gdb_127749               Cn1c(c(nn1)O)C#N       2.15673    1.908700    1.019110   2.0607   69.05 -0.2553 -0.0538  0.2015  1067.4681  0.090278 -448.939986 -448.932060 -448.931116 -448.972811  28.025 -1350.263199 -1356.843258 -1363.954190 -1260.486741
127749  gdb_127750               Cn1c(c(nn1)O)C=O       2.54633    1.714770    1.031420   4.9539   68.67 -0.2501 -0.0790  0.1711  1068.6761  0.101449 -470.018299 -470.010479 -470.009535 -470.050846  27.972 -1411.333629 -1418.868758 -1426.572686 -1314.749327
127750  gdb_127751                Cn1c(c(nn1)O)CO       2.18688    1.676170    1.008740   1.9572   68.40 -0.2275 -0.0085  0.2190  1134.8290  0.124731 -471.198598 -471.189825 -471.188881 -471.232223  31.453 -1524.130255 -1532.844472 -1541.734392 -1414.851445
127751  gdb_127752               CN1N=NC(O)=NC1=N       3.39343    1.495420    1.044740   1.7710   69.67 -0.2467 -0.0818  0.1650  1064.0673  0.102507 -466.178804 -466.171298 -466.170354 -466.210922  27.926 -1351.176852 -1358.908390 -1366.612318 -1253.963157
127752  gdb_127753               Cn1c(=O)nc(nn1)O       3.42690    1.499970    1.050150   3.4987   64.34 -0.2651 -0.0915  0.1737  1043.7229  0.089992 -486.079911 -486.072467 -486.071522 -486.112118  27.049 -1301.391543 -1308.273434 -1315.383738 -1210.971261
127753  gdb_127754               CN1N=NC(OC=N)=N1       7.39002    0.880790    0.790940   3.0437   68.62 -0.2640 -0.0347  0.2294  1373.2058  0.101505 -466.164112 -466.155879 -466.154935 -466.198784  27.612 -1341.957489 -1349.232829 -1356.936757 -1246.346453
127754  gdb_127755                 Cn1nc(nn1)OC=O       7.32308    0.875320    0.791680   4.7441   63.32 -0.2856 -0.0425  0.2430  1346.5893  0.089129 -486.064320 -486.056327 -486.055383 -486.098061  26.683 -1291.608050 -1298.145439 -1305.256371 -1202.150367
127755  gdb_127756               Cn1c2cc[nH]c2nn1       3.58769    1.660140    1.143180   3.7721   74.65 -0.2143 -0.0068  0.2075  1005.1359  0.115960 -412.996276 -412.989140 -412.988195 -413.027839  27.082 -1521.918913 -1530.772437 -1539.068734 -1418.235601
127756  gdb_127757                  Cn1c2ccoc2nn1       3.66996    1.662470    1.152530   5.0063   70.19 -0.2318 -0.0250  0.2069   984.8348  0.103569 -432.859906 -432.853123 -432.852179 -432.891287  25.438 -1448.616449 -1456.802932 -1464.506860 -1351.556495
127757  gdb_127758               Cn1c2cn[nH]c2nn1       3.67612    1.650260    1.147250   2.5707   70.06 -0.2433 -0.0318  0.2115   984.7414  0.104614 -429.029391 -429.022503 -429.021559 -429.060803  25.668 -1394.094702 -1402.214669 -1409.918597 -1296.694010
127758  gdb_127759                  Cn1c2cnoc2nn1       3.72752    1.650820    1.152490   5.4696   66.23 -0.2657 -0.0564  0.2093   968.2431  0.091513 -448.876111 -448.869475 -448.868531 -448.907415  24.447 -1310.181061 -1317.570607 -1324.681539 -1219.450162
127759  gdb_127760                Cn1c2c(nn1)CCC2       3.19266    1.550330    1.075030   4.6997   78.71 -0.2310  0.0064  0.2373  1113.3704  0.150733 -398.139821 -398.132041 -398.131097 -398.172427  28.886 -1760.256244 -1771.371938 -1781.447850 -1637.479088
127760  gdb_127761                Cn1c2c(nn1)NCC2       3.31660    1.567120    1.091990   4.9299   75.66 -0.1951  0.0058  0.2009  1079.8473  0.139485 -414.175485 -414.167889 -414.166945 -414.207736  28.325 -1634.031553 -1644.373529 -1653.856445 -1517.409006
127761  gdb_127762                Cn1c2c(nn1)OCC2       3.37960    1.575400    1.098250   5.9563   71.44 -0.2120 -0.0021  0.2099  1058.9173  0.126670 -434.049670 -434.042094 -434.041149 -434.082249  27.415 -1567.352447 -1576.818420 -1585.707713 -1457.673287
127762  gdb_127763                Cn1c2c(nn1)CNC2       3.27674    1.549220    1.078210   4.3146   74.71 -0.2293  0.0017  0.2310  1087.9034  0.139392 -414.170849 -414.163044 -414.162100 -414.203760  28.304 -1631.122422 -1641.333248 -1650.816164 -1514.914030
127763  gdb_127764                Cn1c2c(nn1)COC2       3.34090    1.551950    1.081380   3.9284   71.62 -0.2398 -0.0050  0.2348  1066.7288  0.126375 -434.047767 -434.040098 -434.039154 -434.080524  27.379 -1566.158298 -1575.565912 -1584.455832 -1456.590834
127764  gdb_127765             Cn1c2c([nH]cn2)nn1       3.58521    1.726120    1.173800   2.6877   69.97 -0.2312 -0.0194  0.2118   968.7444  0.104657 -429.051009 -429.044091 -429.043147 -429.082617  25.620 -1407.660192 -1415.761333 -1423.465261 -1310.382492
127765  gdb_127766                Cn1c2c(nn1)ocn2       3.66264    1.724380    1.181180   3.1528   65.69 -0.2501 -0.0401  0.2100   950.2949  0.092082 -448.914036 -448.907403 -448.906458 -448.945460  24.212 -1333.979340 -1341.370769 -1348.481073 -1243.323742
127766  gdb_127767                Cn1c2c(nn1)onn2       3.65351    1.719000    1.177720   4.2045   63.30 -0.2772 -0.0836  0.1936   937.0417  0.078569 -464.911860 -464.905127 -464.904183 -464.943293  24.330 -1184.009709 -1190.449206 -1196.967142 -1099.737133
127767  gdb_127768             Cn1c2c(cc[nH]2)nn1       3.50466    1.690110    1.148560   5.9906   74.16 -0.2099  0.0032  0.2131  1002.1297  0.115429 -412.988544 -412.981204 -412.980259 -413.020323  27.483 -1517.067013 -1525.792526 -1534.088823 -1413.519243
127768  gdb_127769             Cn1c2c(nc[nH]2)nn1       3.62685    1.697830    1.165030   7.4965   69.94 -0.2284 -0.0105  0.2179   974.7112  0.104075 -429.042540 -429.035525 -429.034581 -429.074073  26.033 -1402.345818 -1410.386091 -1418.090019 -1305.021055
127769  gdb_127770                Cn1c2c(nn1)CCN2       3.23684    1.601010    1.097630   5.1601   75.85 -0.2003  0.0172  0.2175  1076.9583  0.139231 -414.175443 -414.167727 -414.166782 -414.207928  28.545 -1634.005198 -1644.271873 -1653.754161 -1517.529488
127770  gdb_127771             Cn1c2c(cn[nH]2)nn1       3.58490    1.682090    1.153290   4.7754   69.85 -0.2444 -0.0202  0.2242   980.9891  0.104108 -429.024483 -429.017393 -429.016449 -429.056136  26.077 -1391.014888 -1399.008098 -1406.712026 -1293.765426
127771  gdb_127772             Cn1c2c(nn[nH]2)nn1       3.69256    1.688930    1.167490   6.9447   66.45 -0.2608 -0.0435  0.2173   956.5084  0.091657 -445.054762 -445.047890 -445.046946 -445.086221  25.208 -1261.411062 -1268.651888 -1275.762820 -1170.417237
127772  gdb_127773                Cn1c2c(cco2)nn1       3.49433    1.735600    1.168210   3.7957   69.76 -0.2276 -0.0111  0.2165   975.4295  0.103236 -432.854110 -432.847212 -432.846267 -432.885680  25.699 -1444.979407 -1453.093726 -1460.797026 -1348.038052
127773  gdb_127774                Cn1c2c(nco2)nn1       3.61952    1.736950    1.182520   5.1734   65.69 -0.2466 -0.0277  0.2190   949.9675  0.091615 -448.907889 -448.901182 -448.900238 -448.939318  24.556 -1330.122042 -1337.467035 -1344.577967 -1239.469582
127774  gdb_127775                Cn1c2c(nn1)CCO2       3.24014    1.638210    1.110870   4.0639   71.68 -0.2133  0.0136  0.2269  1052.3245  0.126366 -434.050198 -434.042353 -434.041409 -434.084325  27.663 -1567.683772 -1576.980945 -1585.870865 -1458.975995
127775  gdb_127776                Cn1c2c(nn1)OCO2       3.44557    1.657110    1.138080   4.7145   64.38 -0.2075  0.0006  0.2082   997.5714  0.102190 -469.954356 -469.946968 -469.946023 -469.986655  26.332 -1371.208821 -1379.015033 -1386.718334 -1274.468896
127776  gdb_127777                Cn1c2c(cno2)nn1       3.55572    1.720480    1.168060   2.3204   66.29 -0.2620 -0.0409  0.2211   958.3619  0.091073 -448.875295 -448.868494 -448.867550 -448.906905  24.821 -1309.669014 -1316.955021 -1324.065953 -1219.130133
127777  gdb_127778               CN1N=NC2=C1ON=N2       3.69746    1.349200    0.994740   0.8331   72.87 -0.2456 -0.0988  0.1467  1079.1853  0.077127 -464.959541 -464.951718 -464.950774 -464.992603  26.752 -1213.929966 -1219.685478 -1226.203414 -1130.679602
127778  gdb_127779               Cn1c2c[nH]cc2nn1       3.56581    1.648520    1.135440   5.2097   75.85 -0.1955 -0.0163  0.1792  1009.4744  0.115794 -412.986042 -412.978943 -412.977999 -413.017580  27.158 -1515.496986 -1524.373728 -1532.670652 -1411.797986
127779  gdb_127780             Cn1c2c(c[nH]n2)nn1       3.54852    1.719820    1.166940   3.3841   71.01 -0.2305 -0.0343  0.1962   972.8220  0.104545 -429.026636 -429.019772 -429.018828 -429.058164  25.588 -1392.365915 -1400.500942 -1408.204870 -1295.038014
127780  gdb_127781                  Cn1c2cocc2nn1       3.61156    1.642530    1.137180   3.5031   71.62 -0.2122 -0.0428  0.1694   992.3398  0.103019 -432.845952 -432.839074 -432.838129 -432.877415  25.863 -1439.860189 -1447.987058 -1455.690358 -1342.851690
127781  gdb_127782                Cn1c2c(con2)nn1       3.56832    1.709350    1.164240   1.0499   67.31 -0.2502 -0.0665  0.1836   959.8304  0.091009 -448.869873 -448.863125 -448.862181 -448.901391  24.767 -1306.266660 -1313.585925 -1320.696857 -1215.670048
127782  gdb_127783               Cn1c2c[nH]nc2nn1       3.68580    1.659040    1.152440   6.2139   71.09 -0.2286 -0.0365  0.1921   982.4856  0.104488 -429.023960 -429.017151 -429.016207 -429.055316  25.605 -1390.686701 -1398.856240 -1406.560168 -1293.250868
127783  gdb_127784             Cn1c2c(n[nH]n2)nn1       3.66833    1.726280    1.182670   3.9438   66.73 -0.2614 -0.0585  0.2029   947.7013  0.092867 -445.061656 -445.054999 -445.054055 -445.093032  24.381 -1265.737109 -1273.112850 -1280.223782 -1174.691200
127784  gdb_127785                  Cn1c2conc2nn1       3.69893    1.651810    1.150220   5.9543   67.30 -0.2467 -0.0696  0.1770   969.2638  0.091007 -448.865467 -448.858789 -448.857844 -448.896801  24.729 -1303.501855 -1310.865046 -1317.975350 -1212.789782
127785  gdb_127786                Cn1c2c(nn1)non2       3.65306    1.718520    1.177450   4.2231   63.47 -0.2833 -0.0994  0.1839   937.5106  0.078658 -464.887183 -464.880569 -464.879625 -464.918590  23.991 -1168.524669 -1175.038840 -1181.556776 -1084.235778
127786  gdb_127787               CN1N=NC=C(C)C1=N       2.48690    1.811830    1.062000   1.2257   80.80 -0.2278 -0.0611  0.1667  1103.6979  0.136721 -414.178122 -414.169862 -414.168918 -414.210783  31.000 -1635.686295 -1645.611605 -1655.094521 -1519.321026
127787  gdb_127788               CN1N=NC=C(C)C1=O       2.50028    1.832790    1.071550   0.8126   75.75 -0.2527 -0.0695  0.1832  1081.5807  0.124319 -434.085654 -434.077322 -434.076378 -434.118668  30.123 -1589.932731 -1598.924307 -1607.814227 -1480.526537
127788  gdb_127789               CN1N=NC=C(N)C1=N       2.50008    1.862250    1.076060   3.5419   78.93 -0.2113 -0.0469  0.1644  1065.7963  0.126099 -430.231795 -430.223769 -430.222825 -430.264067  30.780 -1520.762414 -1529.945381 -1538.835301 -1410.530418
127789  gdb_127790               Cn1c(=O)c(cnn1)N       2.50429    1.902030    1.088630   2.4984   74.07 -0.2231 -0.0478  0.1753  1040.0693  0.113535 -450.143174 -450.135019 -450.134075 -450.175750  30.159 -1477.422877 -1485.636343 -1493.933267 -1374.119208
127790  gdb_127791                 CC(=O)c1cnnn1C       2.79578    1.536400    1.003900   2.4273   73.36 -0.2667 -0.0652  0.2015  1131.0760  0.124191 -434.092931 -434.084343 -434.083399 -434.126735  30.157 -1594.499114 -1603.330048 -1612.219968 -1485.588652
127791  gdb_127792               Cn1c(cnn1)C(=O)N       2.87418    1.551370    1.016970   3.4790   69.23 -0.2666 -0.0425  0.2242  1092.5827  0.113910 -450.162145 -450.153766 -450.152822 -450.195739  29.861 -1489.327351 -1497.400254 -1505.697178 -1386.662486
127792  gdb_127793                Cn1c(cnn1)C2CC2       3.05631    1.362740    1.008700   4.9936   78.27 -0.2414  0.0051  0.2465  1178.4373  0.149132 -398.119328 -398.111016 -398.110072 -398.153264  30.197 -1747.396702 -1758.178562 -1768.254474 -1625.454133
127793  gdb_127794                CN1N=NC=C1C1CN1       3.09564    1.369180    1.015550   3.2307   75.03 -0.2472 -0.0069  0.2404  1151.2651  0.138082 -414.157883 -414.149742 -414.148798 -414.191567  29.176 -1622.986140 -1632.986123 -1642.469039 -1507.262813
127794  gdb_127795                CN1N=NC=C1C1CO1       3.39025    1.387530    1.060460   4.2088   71.76 -0.2517 -0.0125  0.2392  1094.3889  0.125339 -434.038372 -434.030452 -434.029507 -434.071475  28.429 -1560.262850 -1569.512961 -1578.402253 -1450.912505
127795  gdb_127796                 Cn1c(cnn1)CC#C       3.16400    1.257160    1.012980   4.5205   75.97 -0.2529 -0.0003  0.2526  1163.3362  0.124152 -396.895692 -396.887122 -396.886177 -396.929479  30.742 -1607.405719 -1616.248576 -1625.137868 -1498.740613
127796  gdb_127797                 Cn1c(cnn1)CC#N       3.22849    1.266810    1.011290   3.7472   71.12 -0.2695 -0.0165  0.2530  1134.9643  0.113836 -413.001448 -412.993260 -412.992316 -413.035034  28.676 -1525.164390 -1533.357775 -1541.654699 -1422.750528
127797  gdb_127798                 Cn1c(cnn1)CC=O       3.13429    1.259580    0.993910   3.4194   71.97 -0.2545 -0.0478  0.2066  1160.3701  0.124181 -434.075274 -434.066706 -434.065762 -434.109646  29.564 -1583.419188 -1592.262672 -1601.152592 -1474.865151
127798  gdb_127799                  Cn1c(cnn1)CCO       2.87997    1.262550    0.986690   5.9235   74.37 -0.2427  0.0074  0.2501  1210.0845  0.148559 -435.263259 -435.254359 -435.253415 -435.297447  31.883 -1701.038847 -1711.451104 -1721.527016 -1578.998387
127799  gdb_127800                Cn1c(cnn1)N2CC2       3.10496    1.464780    1.057130   5.1544   75.68 -0.2252  0.0103  0.2356  1115.1586  0.137331 -414.152632 -414.144493 -414.143549 -414.186122  29.343 -1619.691090 -1629.692329 -1639.175245 -1503.846026
127800  gdb_127801                 Cn1c(cnn1)NC=N       3.23166    1.300230    0.932700   6.9825   75.92 -0.2181 -0.0067  0.2114  1197.4077  0.125763 -430.243267 -430.234739 -430.233795 -430.277008  30.276 -1527.961197 -1536.829154 -1545.719074 -1418.651012
127801  gdb_127802                 Cn1c(cnn1)NC=O       3.25194    1.302440    0.935530   6.6777   71.11 -0.2354 -0.0220  0.2134  1171.9139  0.113503 -450.143832 -450.135564 -450.134620 -450.177462  28.998 -1477.835778 -1485.978335 -1494.275259 -1375.193504
127802  gdb_127803                 CN1N=NC=C1OC=N       3.02228    1.456520    1.155000   5.7406   68.37 -0.2499 -0.0088  0.2411  1049.9280  0.113381 -450.112785 -450.104670 -450.103726 -450.146121  28.556 -1458.353506 -1466.592072 -1474.888996 -1355.526744
127803  gdb_127804                 Cn1c(cnn1)OC=O       3.49800    1.155660    0.891870   1.8491   66.11 -0.2645 -0.0327  0.2318  1211.3457  0.100534 -470.012400 -470.004149 -470.003204 -470.046561  27.916 -1407.631954 -1414.896626 -1422.599926 -1312.060451
127804  gdb_127805               CN1N=NN(C=O)C1=N       3.70986    1.308880    0.973450   3.3416   68.97 -0.2445 -0.0636  0.1809  1130.3431  0.100524 -466.168758 -466.160431 -466.159487 -466.202504  28.641 -1344.872896 -1352.089250 -1359.793178 -1248.680787
127805  gdb_127806              Cn1c(=O)n(nn1)C=O       3.75312    1.316470    0.980680   3.7072   63.52 -0.2748 -0.0711  0.2036  1109.5282  0.088829 -486.077362 -486.069304 -486.068359 -486.110766  27.320 -1299.792022 -1306.288623 -1313.398927 -1210.122869
127806  gdb_127807                  Cn1c2nccn2nn1       3.59124    1.783640    1.200800   1.2540   70.27 -0.2257 -0.0292  0.1965   954.9409  0.103848 -429.031765 -429.024872 -429.023928 -429.063525  25.313 -1395.584409 -1403.701237 -1411.405165 -1298.402090
127807  gdb_127808                  Cn1c2nncn2nn1       3.66323    1.769950    1.202450   3.0737   65.81 -0.2499 -0.0507  0.1992   936.7750  0.091635 -445.058309 -445.051529 -445.050584 -445.090021  24.429 -1263.636836 -1270.935393 -1278.045698 -1172.801771
127808  gdb_127809                  Cn1c2ncnn2nn1       3.71376    1.788300    1.216370   3.7432   65.59 -0.2640 -0.0431  0.2209   930.1596  0.092463 -445.072493 -445.065833 -445.064889 -445.104140  23.897 -1272.537424 -1279.911282 -1287.022214 -1181.661570
127809  gdb_127810                  Cn1c2nnnn2nn1       3.76908    1.773850    1.215490   5.4290   61.91 -0.2847 -0.0690  0.2157   914.7512  0.079347 -461.078532 -461.071918 -461.070973 -461.110129  23.452 -1127.722779 -1134.236323 -1140.753631 -1043.192924
127810  gdb_127811               CN1N=NNC(=N)C1=N       2.52172    1.903790    1.092190   1.7959   74.84 -0.2334 -0.0373  0.1961  1037.1366  0.114311 -446.264894 -446.256913 -446.255969 -446.297616  29.366 -1392.928163 -1401.250187 -1409.547111 -1289.355920
127811  gdb_127812               CN1N=NNC(=N)C1=O       2.52528    1.905500    1.093450   2.6383   70.39 -0.2476 -0.0511  0.1965  1022.5006  0.101522 -466.157990 -466.150001 -466.149057 -466.191024  28.634 -1338.115879 -1345.544331 -1353.248259 -1241.476983
127812  gdb_127813               CN1N=NNC(=O)C1=N       2.54440    1.897940    1.094490   1.2379   69.43 -0.2471 -0.0530  0.1941  1017.9141  0.102271 -466.167407 -466.159655 -466.158711 -466.199891  28.209 -1344.025132 -1351.602303 -1359.306231 -1247.041106
127813  gdb_127814           Cn1c(=O)c(=O)[nH]nn1       2.54779    1.896190    1.094550   2.8077   64.76 -0.2670 -0.0648  0.2023  1004.1930  0.089544 -486.060344 -486.052591 -486.051647 -486.093114  27.498 -1289.113074 -1295.801065 -1302.911997 -1199.046080
127814  gdb_127815               CN1N=NOC(=N)C1=N       2.55575    1.889330    1.093720   1.3021   70.58 -0.2631 -0.0621  0.2010  1023.2765  0.100576 -466.120911 -466.112894 -466.111950 -466.153929  28.815 -1314.848473 -1322.259354 -1329.963282 -1218.199537
127815  gdb_127816               CN1N=NOC(=N)C1=O       2.55938    1.894000    1.095970   2.3492   66.10 -0.2784 -0.0776  0.2008  1007.9733  0.087693 -486.011740 -486.003676 -486.002732 -486.045266  28.123 -1258.613627 -1265.106462 -1272.217394 -1169.021029
127816  gdb_127817               CN1N=NOC(=O)C1=N       2.57379    1.884800    1.095490   3.4180   65.36 -0.2765 -0.0754  0.2012  1005.2110  0.088325 -486.018490 -486.010637 -486.009693 -486.051257  27.931 -1262.849312 -1269.474552 -1276.585484 -1172.780436
127817  gdb_127818              Cn1c(=O)c(=O)onn1       2.57487    1.888640    1.097000   4.2114   60.68 -0.2965 -0.0914  0.2051   990.6523  0.075516 -505.908742 -505.900869 -505.899925 -505.941897  27.257 -1206.252393 -1211.976530 -1218.494466 -1123.164554
127818  gdb_127819                 CN=C(c1ccno1)N       4.39401    1.060720    0.870370   5.0850   77.19 -0.2416 -0.0398  0.2019  1293.5713  0.124582 -434.060558 -434.052107 -434.051162 -434.094120  30.709 -1574.184765 -1583.101668 -1591.990961 -1465.122446
127819  gdb_127820        C[NH+]=C(N)C1=CN=N[N-]1       4.30932    1.076140    0.865900  11.0498   79.52 -0.2256 -0.0414  0.1842  1281.0589  0.125390 -430.244715 -430.235725 -430.234781 -430.279119  31.277 -1528.869830 -1537.447878 -1546.337798 -1419.975683
127820  gdb_127821                 CN=C(c1cnno1)N       4.52320    1.050380    0.868620   5.6743   73.23 -0.2542 -0.0589  0.1954  1275.2698  0.112069 -450.101309 -450.092877 -450.091933 -450.134930  30.199 -1451.152213 -1459.191858 -1467.488782 -1348.504291
127821  gdb_127822              CN=C(c1c[nH]nn1)N       4.58311    1.045960    0.856860   1.4974   75.62 -0.2230 -0.0100  0.2130  1297.5144  0.126024 -430.256369 -430.247992 -430.247048 -430.289583  30.654 -1536.182820 -1545.145531 -1554.035451 -1426.541938
127822  gdb_127823                 CN=C(c1cnoc1)N       4.45330    1.009870    0.832580   3.8227   74.97 -0.2344 -0.0251  0.2092  1328.9043  0.124766 -434.062096 -434.053649 -434.052704 -434.095718  30.680 -1575.149874 -1584.069287 -1592.958579 -1466.125205
127823  gdb_127824                 CN=C(c1conn1)N       4.54245    1.041610    0.852350   2.6259   71.90 -0.2367 -0.0476  0.1890  1286.2826  0.112165 -450.109243 -450.100816 -450.099872 -450.142600  30.375 -1456.130869 -1464.173652 -1472.470576 -1353.317285
127824  gdb_127825        C[NH+]=C(N)C1=NC=N[N-]1       4.37974    1.104280    0.886890   8.7971   79.93 -0.2159 -0.0393  0.1766  1260.6105  0.126439 -430.274346 -430.265558 -430.264614 -430.308509  30.607 -1547.463549 -1556.168354 -1565.058274 -1438.418173
127825  gdb_127826                 CN=C(c1ncno1)N       4.53797    1.093900    0.887230   3.8292   72.34 -0.2483 -0.0561  0.1922  1251.9776  0.113173 -450.128603 -450.120322 -450.119377 -450.161917  29.618 -1468.279444 -1476.413843 -1484.710139 -1365.438876
127826  gdb_127827              CN=C(c1cc[nH]n1)N       4.47764    1.051220    0.856750   2.7709   79.86 -0.2163 -0.0034  0.2129  1317.1070  0.138103 -414.219338 -414.210819 -414.209874 -414.252609  31.717 -1661.549706 -1671.312491 -1680.794779 -1545.567217
127827  gdb_127828              CN=C(c1nc[nH]n1)N       4.59034    1.071160    0.874520   3.3662   75.31 -0.2204 -0.0138  0.2067  1281.8615  0.126514 -430.275738 -430.267431 -430.266487 -430.308948  30.387 -1548.337042 -1557.343679 -1566.233599 -1438.693649
127828  gdb_127829              CN=C(c1cn[nH]n1)N       4.54273    1.050210    0.858200   2.7662   75.52 -0.2283 -0.0214  0.2069  1295.4877  0.126523 -430.259940 -430.251536 -430.250592 -430.293234  30.569 -1538.423655 -1547.369423 -1556.259343 -1428.832973
127829  gdb_127830              CN=C(c1n[nH]nn1)N       4.63782    1.070780    0.875590   4.7037   71.79 -0.2374 -0.0373  0.2001  1261.8178  0.113998 -446.291576 -446.283301 -446.282356 -446.324931  29.665 -1409.671358 -1417.808895 -1426.105191 -1306.496328
127830  gdb_127831                 CN=C(c1ccon1)N       4.50524    1.048200    0.855580   0.8083   75.45 -0.2348 -0.0309  0.2039  1300.7825  0.124817 -434.068236 -434.059831 -434.058887 -434.101539  30.785 -1579.002779 -1587.948548 -1596.838468 -1469.777935
127831  gdb_127832                 CN=C(c1ncon1)N       4.62981    1.064800    0.871520   3.7479   70.93 -0.2370 -0.0452  0.1918  1268.4559  0.113073 -450.125147 -450.116888 -450.115944 -450.158486  29.656 -1466.110773 -1474.258977 -1482.555901 -1363.285893
127832  gdb_127833                 CN=C(c1cnon1)N       4.49703    1.049510    0.855920   3.6855   71.75 -0.2482 -0.0567  0.1916  1281.7100  0.112549 -450.092126 -450.083763 -450.082819 -450.125485  30.050 -1445.389798 -1453.472741 -1461.769665 -1342.577468
127833  gdb_127834                 CN=C(c1nnon1)N       4.66989    1.061030    0.870070   3.8912   67.90 -0.2518 -0.0815  0.1703  1252.5568  0.099896 -466.127970 -466.119666 -466.118722 -466.161397  29.443 -1319.278059 -1326.508845 -1334.212773 -1222.885774
127834  gdb_127835                 CN=C(N)n1nnnn1       4.70549    1.131490    0.919980   5.8029   67.96 -0.2698 -0.0715  0.1983  1196.6942  0.100588 -462.308902 -462.300635 -462.299690 -462.342533  28.803 -1271.939408 -1279.192784 -1286.896085 -1175.314944
127835  gdb_127836               CN=C1C=C(C)NN=N1       3.89170    1.135670    0.888800   4.9263   86.71 -0.2089 -0.0481  0.1609  1300.1104  0.135461 -414.167366 -414.158389 -414.157444 -414.201643  32.057 -1628.936808 -1638.412194 -1647.894482 -1513.585593
127836  gdb_127837               CN=C1C=C(C)ON=N1       3.90382    1.120400    0.880010   1.5237   85.09 -0.2285 -0.0763  0.1522  1296.3068  0.120724 -434.027603 -434.018292 -434.017348 -434.062167  32.473 -1553.505206 -1561.882451 -1570.772371 -1445.071651
127837  gdb_127838               CN=C1C=C(N)NN=N1       3.97066    1.144960    0.895250   5.5310   83.63 -0.2011 -0.0466  0.1545  1260.7787  0.124742 -430.216691 -430.208007 -430.207063 -430.250349  31.762 -1511.284518 -1520.054584 -1528.944504 -1401.922249
127838  gdb_127839               CN=C1C=C(N)ON=N1       1.54282    1.109260    0.662640   3.1378   74.06 -0.2313 -0.0074  0.2239  1607.8145  0.106512 -450.183296 -450.171104 -450.170160 -450.225643  36.939 -1502.599793 -1508.280005 -1516.576929 -1405.427515
127839  gdb_127840               CN=C1C=C(O)NN=N1       3.98428    1.143950    0.895130   4.7513   78.79 -0.2118 -0.0552  0.1566  1238.4322  0.111685 -450.089629 -450.081020 -450.080076 -450.123257  30.976 -1443.822908 -1451.751484 -1460.048408 -1341.179378
127840  gdb_127841                 CN=C1C=CC=NN1C       2.64565    1.592510    1.006570   1.8528   87.29 -0.1977 -0.0515  0.1462  1170.3661  0.148662 -398.138213 -398.129686 -398.128742 -398.171332  31.514 -1759.247209 -1769.894155 -1779.970067 -1636.791966
127841  gdb_127842                 CN=c1ccn(nc1)C       4.79117    1.036530    0.861650   3.8100   91.35 -0.1940 -0.0311  0.1629  1347.6158  0.148276 -398.129889 -398.121030 -398.120086 -398.164012  31.794 -1754.023824 -1764.462437 -1774.538349 -1632.198600
127842  gdb_127843               CN=C1C=CN(C)N=N1       4.80027    1.070100    0.884700   4.7223   88.03 -0.2078 -0.0496  0.1583  1307.5531  0.135503 -414.156648 -414.147755 -414.146811 -414.191081  31.363 -1622.211166 -1631.739263 -1641.222179 -1506.957843
127843  gdb_127844                   CN=c1ccnncc1       3.61272    1.247150    0.966840   2.5119   87.44 -0.2321 -0.0983  0.1338  1189.2903  0.124462 -396.885337 -396.877286 -396.876342 -396.918533  29.389 -1600.907863 -1610.076397 -1618.966317 -1491.871900
127844  gdb_127845                 CN=C1C=CN=NN1C       2.72320    1.577360    1.011420   1.8491   82.31 -0.2215 -0.0673  0.1542  1148.4187  0.136345 -414.164831 -414.156344 -414.155400 -414.198129  30.747 -1627.346073 -1637.128938 -1646.611854 -1511.380527
127845  gdb_127846                 CN=C1C=CNN=C1C       2.54005    1.558800    0.977630   3.7491   87.45 -0.1973 -0.0177  0.1796  1196.6041  0.148518 -398.144094 -398.135421 -398.134477 -398.177273  32.416 -1762.937590 -1773.492919 -1783.568831 -1640.519997
127846  gdb_127847                CN=c1cc[nH]nc1N       2.68297    1.555260    0.991160   2.7125   85.18 -0.1828 -0.0118  0.1709  1159.3074  0.138110 -414.205400 -414.197013 -414.196069 -414.238049  32.115 -1652.803485 -1662.649101 -1672.132017 -1536.430686
127847  gdb_127848                 CN=C1C=CNN=C1O       3.11953    1.471220    1.005960   4.0285   81.31 -0.1889 -0.0213  0.1676  1129.3384  0.125350 -434.070744 -434.062406 -434.061462 -434.103930  31.001 -1580.576572 -1589.564383 -1598.454303 -1471.278309
127848  gdb_127849                 Cc1c(=NC)ccon1       2.55575    1.547190    0.975390   2.3068   82.26 -0.2300 -0.0451  0.1848  1183.3111  0.135037 -417.990602 -417.981981 -417.981037 -418.024085  31.510 -1678.890917 -1688.590323 -1698.073239 -1563.401650
127849  gdb_127850                   CN=c1cconc1N       2.69755    1.544070    0.988600   1.8367   79.55 -0.2160 -0.0390  0.1769  1146.4583  0.124578 -434.050567 -434.042191 -434.041247 -434.083583  31.224 -1567.915323 -1576.879289 -1585.769209 -1458.510384
127850  gdb_127851                   CN=c1cncnn1C       2.64113    1.621490    1.017430   0.4642   83.00 -0.2122 -0.0714  0.1408  1144.0801  0.136767 -414.184653 -414.176134 -414.175190 -414.218041  30.639 -1639.784556 -1649.547341 -1659.030257 -1523.875486
127851  gdb_127852               CN=C1C=NN(C)C=N1       5.07353    1.051720    0.880690   4.0789   86.44 -0.2129 -0.0396  0.1733  1311.5616  0.136704 -414.191339 -414.182559 -414.181615 -414.225737  30.719 -1643.980081 -1653.579086 -1663.062002 -1528.704795
127852  gdb_127853                 CN=c1cnn(nc1)C       4.99895    1.050100    0.877520   2.3815   87.83 -0.2098 -0.0427  0.1670  1313.1517  0.136122 -414.161872 -414.153054 -414.152110 -414.196390  30.944 -1625.489273 -1635.064433 -1644.547349 -1510.289289
127853  gdb_127854               CN=C1C=NN(C)N=N1       5.01057    1.083150    0.900610   2.5777   84.09 -0.2271 -0.0644  0.1627  1273.8567  0.123492 -430.188221 -430.179373 -430.178429 -430.223104  30.416 -1493.419337 -1502.086491 -1510.976411 -1384.825767
127854  gdb_127855               CN=C1C=NNC(C)=C1       3.75350    1.122990    0.873830   3.7928   89.73 -0.1956 -0.0295  0.1661  1329.9142  0.148322 -398.140493 -398.131613 -398.130668 -398.174161  32.518 -1760.677930 -1771.103364 -1781.178649 -1638.567189
127855  gdb_127856               CN=C1C=NNC(C)=N1       3.71218    1.184740    0.908320   4.0962   83.91 -0.2171 -0.0443  0.1728  1275.0689  0.136229 -414.195860 -414.186955 -414.186011 -414.230183  31.652 -1646.817049 -1656.337616 -1665.820532 -1531.494700
127856  gdb_127857               CN=C1C=NNC(N)=C1       3.82421    1.131950    0.879660   4.2484   86.29 -0.1903 -0.0279  0.1624  1291.0769  0.137569 -414.189370 -414.180745 -414.179801 -414.222550  32.236 -1642.744516 -1652.440785 -1661.923701 -1526.704924
127857  gdb_127858        CN=C1C=N[N-]C(N)=[NH+]1       3.82913    1.181760    0.908980   3.6241   80.58 -0.2148 -0.0460  0.1688  1241.3152  0.125713 -430.253529 -430.245106 -430.244161 -430.286723  31.102 -1534.400695 -1543.334540 -1552.223833 -1424.747262
127858  gdb_127859              CN=c1cc([nH]nc1)O       3.86918    1.132170    0.880710   2.9930   80.70 -0.1964 -0.0326  0.1638  1265.6740  0.125041 -434.069223 -434.060829 -434.059885 -434.102294  31.133 -1579.622131 -1588.574802 -1597.464722 -1470.251704
127859  gdb_127860               CN=C1C=NNC(O)=N1       2.95962    1.400710    0.956370   3.3392   74.71 -0.2214 -0.0384  0.1830  1163.4121  0.113842 -450.144322 -450.136104 -450.135160 -450.178276  29.498 -1478.143258 -1486.317190 -1494.614114 -1375.704296
127860  gdb_127861                 CN=C1C=NNC=C1C       2.44517    1.577960    0.970530   3.1401   87.94 -0.1959 -0.0291  0.1668  1203.2249  0.148712 -398.139922 -398.131235 -398.130290 -398.173143  32.290 -1760.319622 -1770.866166 -1780.941451 -1637.928384
127861  gdb_127862                 CN=C1C=NNC=C1N       2.57422    1.576090    0.984370   3.2354   86.79 -0.1782 -0.0218  0.1564  1164.7249  0.138209 -414.193414 -414.185093 -414.184148 -414.226010  31.905 -1645.282162 -1655.169194 -1664.651483 -1528.876105
127862  gdb_127863                CN=c1cn[nH]cc1O       2.52232    1.582890    0.978520   4.4041   81.93 -0.1888 -0.0261  0.1627  1155.4308  0.125302 -434.058028 -434.049756 -434.048812 -434.090771  31.040 -1572.597167 -1581.626394 -1590.516314 -1463.020918
127863  gdb_127864              Cc1c(=NC)cn[nH]n1       2.52377    1.592820    0.988430   1.3467   83.88 -0.2130 -0.0418  0.1712  1170.3494  0.136519 -414.173392 -414.164757 -414.163813 -414.206804  31.482 -1632.718177 -1642.408171 -1651.891087 -1516.824167
127864  gdb_127865                CN=c1cn[nH]nc1N       2.67605    1.588310    1.003270   1.0389   82.03 -0.1946 -0.0351  0.1596  1131.6370  0.126146 -430.235400 -430.227030 -430.226086 -430.268225  31.210 -1523.024584 -1531.991687 -1540.881607 -1413.139600
127865  gdb_127866               CN=C1C=NOC(C)=C1       3.84945    1.120350    0.877290   0.9798   85.37 -0.2252 -0.0540  0.1712  1311.1880  0.134723 -417.988288 -417.979473 -417.978529 -418.022449  31.605 -1677.438861 -1687.016531 -1696.499447 -1562.375046
127866  gdb_127867                 Cc1nc(=NC)cno1       3.77790    1.170630    0.903670   0.8872   80.54 -0.2446 -0.0602  0.1844  1267.4063  0.122772 -434.046904 -434.038135 -434.037191 -434.081347  30.749 -1565.616757 -1574.334112 -1583.224032 -1457.107273
127867  gdb_127868               CN=C1C=NOC(N)=C1       3.93475    1.132030    0.884600   2.3579   82.52 -0.2068 -0.0483  0.1585  1270.2301  0.123827 -434.041015 -434.032375 -434.031430 -434.074876  31.574 -1561.921357 -1570.719660 -1579.608953 -1453.046663
127868  gdb_127869               CN=C1C=NOC(N)=N1       3.05200    1.363930    0.948440   3.3097   76.49 -0.2332 -0.0462  0.1870  1179.1663  0.112526 -450.117073 -450.108625 -450.107681 -450.150652  30.455 -1461.044265 -1469.073870 -1477.370794 -1358.369987
127869  gdb_127870               CN=C1C=NOC(O)=C1       3.96425    1.132420    0.885720   1.4847   77.16 -0.2199 -0.0578  0.1621  1246.7196  0.111388 -453.918664 -453.910253 -453.909309 -453.953282  30.175 -1497.415942 -1505.469392 -1513.766316 -1395.753836
127870  gdb_127871                 CN=c1cnoc(n1)O       3.08352    1.360640    0.949570   1.5899   71.92 -0.2492 -0.0583  0.1909  1159.7505  0.100441 -469.990636 -469.982648 -469.981704 -470.023838  28.641 -1393.974848 -1401.404555 -1409.108483 -1297.801564
127871  gdb_127872                   Cc1concc1=NC       2.44751    1.568530    0.967370   0.8383   82.85 -0.2267 -0.0551  0.1716  1191.3075  0.135227 -417.984961 -417.976326 -417.975382 -418.018507  31.377 -1675.351139 -1685.041760 -1694.524676 -1559.901405
127872  gdb_127873                   CN=c1cnocc1N       2.56834    1.569060    0.980860   1.9577   81.83 -0.2033 -0.0513  0.1520  1153.1344  0.124617 -434.036033 -434.027732 -434.026788 -434.068948  31.068 -1558.795107 -1567.806136 -1576.696056 -1449.326789
127873  gdb_127874                 Cc1c(=NC)cnon1       2.53323    1.552680    0.974150   3.1333   79.71 -0.2510 -0.0688  0.1822  1170.4971  0.122247 -434.000253 -433.991508 -433.990564 -434.035418  31.011 -1536.342835 -1545.075250 -1553.965170 -1428.286413
127874  gdb_127875                   CN=c1cnonc1N       2.64595    1.578250    0.995270   3.3758   76.84 -0.2301 -0.0699  0.1602  1124.9744  0.111872 -450.059521 -450.051096 -450.050152 -450.093028  30.708 -1424.929867 -1432.973905 -1441.270829 -1322.210409
127875  gdb_127876                 CN=c1n(nnn1C)C       2.25963    1.758650    1.007960   1.4815   77.88 -0.1997 -0.0067  0.1930  1174.0623  0.146821 -431.411681 -431.401855 -431.400910 -431.447008  33.236 -1633.299878 -1643.130434 -1653.205718 -1511.613960
127876  gdb_127877                 CN=C1N=CC=NN1C       2.68567    1.635020    1.029220   1.8290   83.78 -0.2107 -0.0709  0.1399  1137.2766  0.136728 -414.189067 -414.180524 -414.179580 -414.222811  30.609 -1642.554381 -1652.302106 -1661.785022 -1526.868704
127877  gdb_127878                 CN=c1ncn(nn1)C       4.69112    1.117230    0.933980   4.6898   81.85 -0.2295 -0.0656  0.1640  1247.8300  0.123642 -430.209219 -430.200474 -430.199530 -430.243636  30.408 -1506.595771 -1515.327558 -1524.217478 -1397.709782
127878  gdb_127879                   CN=c1ncnncn1       3.28926    1.486220    1.205860   2.0838   73.38 -0.2423 -0.1252  0.1170  1016.8891  0.100640 -428.986318 -428.978596 -428.977652 -429.018805  27.759 -1367.066007 -1374.662631 -1382.366559 -1270.339887
127879  gdb_127880                 CN=C1N=CN=NN1C       2.75446    1.625060    1.035160   1.0671   78.41 -0.2370 -0.0870  0.1500  1114.9397  0.124671 -430.219344 -430.210946 -430.210002 -430.252823  29.777 -1512.949299 -1521.898833 -1530.788753 -1403.474707
127880  gdb_127881                 CN=C1N=CNN=C1C       2.56415    1.606600    0.999800   3.2569   83.13 -0.2159 -0.0317  0.1842  1162.8742  0.136748 -414.203639 -414.194932 -414.193987 -414.237586  31.390 -1651.698442 -1661.343255 -1670.825544 -1536.140149
127881  gdb_127882                 CN=C1N=CNN=C1N       2.71073    1.605950    1.015180   2.5637   80.58 -0.1993 -0.0141  0.1852  1124.2885  0.126286 -430.266170 -430.257674 -430.256730 -430.299650  31.164 -1542.333036 -1551.221073 -1560.110993 -1432.859071
127882  gdb_127883                 Cc1c(=NC)ncon1       2.57254    1.599350    0.998300   0.6240   78.24 -0.2503 -0.0517  0.1986  1149.0625  0.123467 -434.053486 -434.044976 -434.044031 -434.087102  30.465 -1569.747021 -1578.626901 -1587.516194 -1460.718588
127883  gdb_127884                 CN=C1N=CON=C1N       2.71597    1.599820    1.013560   1.0141   75.29 -0.2322 -0.0415  0.1908  1110.7635  0.112995 -450.114151 -450.105844 -450.104899 -450.147287  30.232 -1459.210684 -1467.328768 -1475.625064 -1356.258420
127884  gdb_127885                 CN=c1nnn(nn1)C       4.56760    1.159100    0.985450   3.1184   77.76 -0.2381 -0.0803  0.1578  1192.4965  0.110846 -446.209106 -446.200576 -446.199632 -446.242863  29.875 -1357.920691 -1365.898213 -1374.195137 -1254.997920
127885  gdb_127886              Cc1[nH]nnc(=NC)n1       3.84486    1.207180    0.945950   4.4331   80.52 -0.2293 -0.0626  0.1667  1229.8658  0.123846 -430.223134 -430.214523 -430.213579 -430.256744  30.842 -1515.327558 -1524.143432 -1533.033352 -1405.935170
127886  gdb_127887              CN=c1nc([nH]nn1)N       3.92266    1.218760    0.947260   5.2383   77.85 -0.2258 -0.0594  0.1664  1194.6123  0.113327 -446.280870 -446.272570 -446.271626 -446.313922  30.541 -1402.953247 -1411.075096 -1419.372020 -1299.588082
127887  gdb_127888              CN=c1nc([nH]nn1)O       3.95778    1.219760    0.947270   3.3287   72.53 -0.2359 -0.0682  0.1677  1171.5714  0.101194 -466.163227 -466.155284 -466.154339 -466.196110  28.901 -1341.402144 -1348.859461 -1356.562761 -1244.668494
127888  gdb_127889                 CN=C1N=NNC=C1C       2.43717    1.652240    0.996720   4.4429   84.02 -0.2109 -0.0496  0.1613  1165.4957  0.135697 -414.166642 -414.157730 -414.156786 -414.201443  31.826 -1628.482491 -1637.998665 -1647.481581 -1513.460092
127889  gdb_127890                 CN=C1N=NNC=C1N       2.57220    1.652940    1.013160   4.8883   82.90 -0.1919 -0.0369  0.1550  1124.9763  0.125308 -430.221613 -430.213126 -430.212182 -430.255068  31.432 -1514.373117 -1523.266802 -1532.156722 -1404.883464
127890  gdb_127891                 CN=C1N=NNN=C1C       2.53361    1.641450    1.008390   1.9211   80.31 -0.2296 -0.0596  0.1700  1139.8664  0.123746 -430.200154 -430.191367 -430.190423 -430.234855  30.913 -1500.907402 -1509.612834 -1518.502754 -1392.199625
127891  gdb_127892                 CN=C1N=NNN=C1N       2.69312    1.639720    1.025620   2.8247   78.20 -0.2116 -0.0431  0.1685  1099.2886  0.113372 -446.264675 -446.256049 -446.255105 -446.298743  30.611 -1392.790738 -1400.708020 -1409.004944 -1290.063123
127892  gdb_127893               CN=C1N=NOC(C)=N1       1.56237    1.093750    0.654700   2.3445   72.72 -0.2496 -0.0271  0.2225  1639.2220  0.105578 -450.194637 -450.182013 -450.181069 -450.238512  36.248 -1509.716373 -1515.125501 -1523.422425 -1413.502928
127893  gdb_127894               CN=C1N=NOC(N)=N1       1.48271    1.199580    0.693700   2.0651   68.64 -0.2477 -0.0082  0.2396  1544.0691  0.095310 -466.263299 -466.250856 -466.249912 -466.307205  35.893 -1404.198225 -1408.831751 -1416.535679 -1314.381606
127894  gdb_127895               CN=C1N=NOC(O)=N1       1.57356    1.111820    0.660680   2.2319   64.56 -0.2629 -0.0191  0.2438  1567.9662  0.083792 -486.140864 -486.129102 -486.128158 -486.183858  33.670 -1339.640099 -1343.812406 -1350.923338 -1255.988756
127895  gdb_127896                 CN=C1N=NOC=C1C       2.45424    1.602320    0.981080   1.7423   81.46 -0.2328 -0.0757  0.1571  1166.6746  0.121571 -434.022724 -434.013804 -434.012860 -434.056555  31.902 -1550.443590 -1559.066191 -1567.956111 -1441.550070
127896  gdb_127897                 CN=C1N=NOC=C1N       2.57679    1.618360    1.001030   3.1777   79.86 -0.2102 -0.0672  0.1430  1122.6939  0.111453 -450.072197 -450.063782 -450.062838 -450.105314  31.073 -1432.884171 -1440.934484 -1449.231408 -1329.919984
127897  gdb_127898                 CN=C1N=NON=C1C       2.51467    1.627360    1.000120   2.6420   76.41 -0.2517 -0.0866  0.1651  1133.4813  0.109515 -450.035341 -450.026669 -450.025725 -450.069368  30.807 -1409.756699 -1417.645742 -1425.942666 -1307.363546
127898  gdb_127899                 CN=C1N=NON=C1N       2.65453    1.632640    1.017720   3.7056   74.08 -0.2419 -0.0804  0.1615  1092.7593  0.099208 -466.095096 -466.086687 -466.085743 -466.128369  30.349 -1298.649328 -1305.814226 -1313.518154 -1202.160407
127899  gdb_127900               CN=C1NC(=N)C=NO1       3.84644    1.224680    0.934320   1.4745   76.30 -0.2432 -0.0713  0.1719  1199.1515  0.112780 -450.104933 -450.096535 -450.095591 -450.139604  29.672 -1453.426306 -1461.487286 -1469.784210 -1351.437268
127900  gdb_127901               CN=C1NC(=N)N=NO1       4.00360    1.207390    0.933000   0.3523   74.16 -0.2534 -0.0985  0.1550  1186.1374  0.099765 -466.140695 -466.132164 -466.131219 -466.175567  29.544 -1327.263111 -1334.351453 -1342.054753 -1231.777577
127901  gdb_127902               CN=C1NC(=N)NN=N1       3.91902    1.214010    0.932200   2.0734   78.62 -0.2427 -0.0736  0.1691  1201.0128  0.113612 -446.283493 -446.275169 -446.274225 -446.317122  29.983 -1404.599203 -1412.705992 -1421.002916 -1301.596111
127902  gdb_127903               CN=C1NC(=N)ON=C1       3.82140    1.186540    0.910480   2.6783   77.48 -0.2464 -0.0701  0.1764  1223.9262  0.112755 -450.105033 -450.096781 -450.095837 -450.138601  29.732 -1453.489057 -1461.641653 -1469.938577 -1350.807876
127903  gdb_127904               CN=C1NC(=N)ON=N1       3.97316    1.205790    0.930350   1.5319   75.35 -0.2555 -0.0980  0.1575  1189.2612  0.099670 -466.142189 -466.133844 -466.132899 -466.175862  29.692 -1328.200610 -1335.405668 -1343.108968 -1231.962692
127904  gdb_127905             CN=c1[nH]c(no1)C#C       6.92108    0.908750    0.807360   3.5003   76.95 -0.2218 -0.0488  0.1731  1352.2314  0.099266 -432.816515 -432.807787 -432.806842 -432.850898  30.600 -1421.388206 -1428.354184 -1436.057484 -1326.212034
127905  gdb_127906             CN=c1[nH]c(no1)C#N       6.91945    0.905930    0.805100   2.3603   71.03 -0.2434 -0.0758  0.1676  1328.0406  0.088721 -448.913174 -448.904759 -448.903814 -448.947347  28.746 -1333.438427 -1339.711635 -1346.821939 -1244.507852
127906  gdb_127907             CN=c1[nH]c(=O)cno1       3.85545    1.220890    0.932650   0.7620   70.07 -0.2581 -0.0816  0.1765  1179.5651  0.100474 -470.004192 -469.995957 -469.995013 -470.038918  28.679 -1402.481360 -1409.756072 -1417.460000 -1307.264399
127907  gdb_127908             CN=c1[nH]c(=O)nno1       3.94888    1.201980    0.926860   2.1734   68.02 -0.2683 -0.1087  0.1595  1172.1871  0.087176 -486.037815 -486.029325 -486.028381 -486.072461  28.899 -1274.975924 -1281.201441 -1288.312373 -1186.086136
127908  gdb_127909               CN=C1NC(=O)NN=C1       3.81363    1.192790    0.913830   2.3786   74.83 -0.2430 -0.0626  0.1804  1211.9970  0.114351 -450.164214 -450.156009 -450.155065 -450.198428  29.244 -1490.625667 -1498.807757 -1507.104681 -1388.349857
127909  gdb_127910               CN=C1NC(=O)NN=N1       3.96392    1.209460    0.932020   0.5093   72.29 -0.2560 -0.0816  0.1744  1179.8121  0.101796 -466.191579 -466.183543 -466.182599 -466.224908  28.591 -1359.193279 -1366.592238 -1374.296166 -1262.739498
127910  gdb_127911             CN=c1cnoc(=O)[nH]1       3.84009    1.184800    0.910520   4.4880   71.32 -0.2692 -0.0776  0.1916  1203.2568  0.100916 -470.010123 -470.002145 -470.001201 -470.043340  28.460 -1406.203116 -1413.639098 -1421.343026 -1310.039244
127911  gdb_127912               CN=C1NC(=O)ON=N1       3.99534    1.202840    0.929800   3.5876   69.01 -0.2808 -0.1064  0.1744  1169.1314  0.087741 -486.046166 -486.038058 -486.037114 -486.079533  28.483 -1280.216251 -1286.681477 -1293.792409 -1190.523880
127912  gdb_127913             CN=c1[nH]c(no1)C=O       6.99188    0.875790    0.782160   3.3858   70.35 -0.2334 -0.0952  0.1382  1378.3882  0.099115 -469.987709 -469.978936 -469.977992 -470.022402  29.622 -1392.138129 -1399.075241 -1406.779169 -1296.900461
127913  gdb_127914              CN=c1[nH]c(no1)CN       6.33947    0.851450    0.760650   2.5076   73.95 -0.2168  0.0090  0.2258  1480.5152  0.135905 -451.308460 -451.298888 -451.297944 -451.346914  32.833 -1580.798710 -1589.900101 -1599.383017 -1467.812577
127914  gdb_127915              CN=c1[nH]c(no1)CO       4.90235    0.913380    0.797800   2.7125   70.64 -0.2179 -0.0052  0.2126  1408.1948  0.123589 -471.185718 -471.176588 -471.175644 -471.220619  31.772 -1516.047939 -1524.538136 -1533.428056 -1407.569830
127915  gdb_127916              CN=c1[nH]c(nn1C)O       2.44850    1.451280    0.921800   2.4506   74.70 -0.1782  0.0479  0.2261  1237.8645  0.135203 -451.335039 -451.325262 -451.324318 -451.370940  33.568 -1597.477272 -1606.450023 -1615.932939 -1482.889108
127916  gdb_127917               CN=c1[nH]cnn1C=O       2.81652    1.396910    0.939320   6.3163   73.38 -0.2204 -0.0308  0.1897  1182.5050  0.112766 -450.147343 -450.138810 -450.137866 -450.180986  29.699 -1480.038962 -1488.015229 -1496.312153 -1377.404845
127917  gdb_127918                 CN=C1NC=NNC1=N       2.67823    1.579090    0.999650   3.8054   79.50 -0.2113 -0.0229  0.1884  1136.9119  0.126089 -430.242626 -430.234322 -430.233378 -430.275747  30.674 -1527.558964 -1536.567483 -1545.457403 -1417.859723
127918  gdb_127919          CN=c1c(=O)[nH]nc[nH]1       2.69588    1.579060    1.002090   5.1011   74.08 -0.2265 -0.0345  0.1920  1118.2992  0.114261 -450.148545 -450.140525 -450.139580 -450.181320  29.389 -1480.793228 -1489.091407 -1497.387704 -1377.614433
127919  gdb_127920                 CN=C1NC=NOC1=N       3.17609    1.483800    1.017640   2.4177   74.98 -0.2351 -0.0473  0.1878  1104.3179  0.112829 -450.099516 -450.091269 -450.090325 -450.133193  29.732 -1450.027089 -1458.182824 -1466.479748 -1347.414308
127920  gdb_127921             CN=c1c(=O)onc[nH]1       3.22438    1.497660    1.029150   4.2646   70.08 -0.2475 -0.0625  0.1850  1079.9653  0.100587 -469.998962 -469.990832 -469.989888 -470.032596  28.830 -1399.199488 -1406.540088 -1414.244016 -1303.297287
127921  gdb_127922               CN=C1NN=C(C)C=C1       4.69342    1.046220    0.864750   1.9599   88.21 -0.2009 -0.0470  0.1539  1345.9748  0.148464 -398.147749 -398.139123 -398.138179 -398.180884  32.232 -1765.231135 -1775.815957 -1785.891869 -1642.785932
127922  gdb_127923               CN=C1NN=C(C)C=N1       5.08988    1.037310    0.870980   2.6713   85.02 -0.2083 -0.0715  0.1368  1328.3615  0.136440 -414.197167 -414.188375 -414.187431 -414.231240  31.386 -1647.637204 -1657.228679 -1666.711595 -1532.157977
127923  gdb_127924              Cc1ncc(=NC)[nH]n1       4.93467    1.058070    0.880820   1.7173   83.71 -0.2163 -0.0653  0.1510  1311.0420  0.136417 -414.196517 -414.187931 -414.186987 -414.229771  31.434 -1647.229323 -1656.950065 -1666.432981 -1531.236167
127924  gdb_127925           CN=c1[nH]c(n[nH]1)CO       4.76011    0.912480    0.793370   1.7558   74.40 -0.1931  0.0101  0.2032  1426.5863  0.136347 -451.326832 -451.317501 -451.316557 -451.361416  33.006 -1592.327305 -1601.579926 -1611.062842 -1476.912713
127925  gdb_127926               CN=C1NN=C(N)C=N1       5.13344    1.049530    0.877300   3.6920   81.87 -0.1924 -0.0686  0.1238  1286.1810  0.125603 -430.246793 -430.238194 -430.237249 -430.280608  31.260 -1530.173794 -1538.997198 -1547.886490 -1420.910044
127926  gdb_127927              CN=c1cnc(n[nH]1)N       5.02131    1.071880    0.888950   2.2470   80.56 -0.1959 -0.0617  0.1342  1266.7655  0.125878 -430.251442 -430.243120 -430.242175 -430.284212  31.228 -1533.091083 -1542.088307 -1550.977600 -1423.171587
127927  gdb_127928          CN=c1[nH]c(n[nH]1)C#C       6.68560    0.906140    0.802010   1.2102   82.22 -0.1958 -0.0311  0.1647  1371.7737  0.111805 -412.960400 -412.951302 -412.950358 -412.994572  32.043 -1499.406400 -1507.028752 -1515.325676 -1397.360259
127928  gdb_127929          CN=c1[nH]c(n[nH]1)C#N       6.71859    0.904780    0.801420   2.9999   75.85 -0.2174 -0.0570  0.1604  1344.5245  0.101515 -429.059960 -429.051288 -429.050343 -429.093770  29.974 -1413.277025 -1420.277515 -1427.980816 -1317.381099
127929  gdb_127930          CN=c1[nH]c(n[nH]1)C=O       6.84590    0.872260    0.777470   2.0563   76.68 -0.2093 -0.0765  0.1328  1396.7496  0.112195 -450.134438 -450.125588 -450.124644 -450.168403  30.641 -1471.940959 -1479.718305 -1488.015229 -1369.508900
127930  gdb_127931              CN=c1ccc(n[nH]1)O       4.79943    1.059580    0.872720   1.8842   79.45 -0.1973 -0.0500  0.1473  1275.9740  0.125551 -434.080595 -434.072540 -434.071596 -434.113079  30.613 -1586.758163 -1595.923559 -1604.813479 -1477.019389
127931  gdb_127932              CN=c1[nH]nc(n1C)O       3.33607    1.294580    0.944730   1.7605   73.52 -0.1886  0.0483  0.2369  1211.8149  0.136083 -451.335803 -451.326405 -451.325461 -451.370552  33.001 -1597.956689 -1607.167266 -1616.650182 -1482.645635
127932  gdb_127933              CN=c1cnc(n[nH]1)O       5.07819    1.071750    0.889920   0.2057   75.43 -0.2101 -0.0738  0.1362  1241.8951  0.113634 -450.128266 -450.120269 -450.119324 -450.160859  29.700 -1468.067973 -1476.380585 -1484.676881 -1364.774972
127933  gdb_127934          CN=c1[nH]c(=O)cn[nH]1       3.80345    1.211080    0.923950   3.1760   74.20 -0.2385 -0.0628  0.1757  1200.5288  0.114273 -450.156577 -450.148486 -450.147541 -450.189560  29.389 -1485.833380 -1494.087006 -1502.383303 -1382.785107
127934  gdb_127935               CN=C1NN=CC(C)=C1       3.73141    1.141660    0.883830   1.8666   87.75 -0.2019 -0.0450  0.1570  1319.1383  0.148536 -398.146524 -398.137856 -398.136911 -398.179764  32.168 -1764.462437 -1775.020903 -1785.096188 -1642.083121
127935  gdb_127936               CN=C1NN=CC(C)=N1       3.69678    1.206100    0.919850   2.9876   83.30 -0.2178 -0.0666  0.1512  1263.2084  0.136190 -414.194344 -414.185693 -414.184748 -414.227846  31.452 -1645.865746 -1655.545700 -1665.027988 -1530.028212
127936  gdb_127937               CN=C1NN=CC(N)=C1       3.82788    1.151150    0.890600   3.1370   85.17 -0.1904 -0.0358  0.1546  1277.8324  0.137756 -414.198442 -414.190018 -414.189074 -414.231160  32.123 -1648.437278 -1658.259676 -1667.742592 -1532.107777
127937  gdb_127938               CN=C1NN=CC(N)=N1       2.93424    1.389780    0.948870   4.1399   80.65 -0.2005 -0.0493  0.1513  1194.1836  0.125913 -430.263939 -430.255342 -430.254397 -430.297632  31.313 -1540.933063 -1549.757722 -1558.647015 -1431.592758
127938  gdb_127939               CN=C1NN=CC(O)=C1       3.84236    1.151150    0.890740   3.0494   79.98 -0.2002 -0.0462  0.1540  1254.7802  0.125214 -434.073197 -434.064996 -434.064052 -434.105818  30.859 -1582.115851 -1591.189632 -1600.079552 -1472.463046
127939  gdb_127940                 CN=C1NN=CC=C1C       2.42314    1.638750    0.989560   1.0366   86.45 -0.2032 -0.0450  0.1582  1186.2846  0.148801 -398.148772 -398.140223 -398.139278 -398.181782  31.964 -1765.873077 -1776.506217 -1786.581501 -1643.349435
127940  gdb_127941                 CN=C1NN=CC=C1N       2.55288    1.635000    1.003270   1.6699   84.34 -0.1881 -0.0222  0.1659  1148.4508  0.138222 -414.208738 -414.200401 -414.199457 -414.241311  31.823 -1654.898110 -1664.775102 -1674.258018 -1538.477620
127941  gdb_127942                 CN=C1NN=CC=C1O       2.50878    1.641530    0.998510   2.2211   79.76 -0.1984 -0.0358  0.1626  1137.9757  0.125804 -434.072408 -434.064414 -434.063470 -434.104820  30.346 -1581.620747 -1590.824421 -1599.714341 -1471.836792
127942  gdb_127943               CN=c1[nH]ncn1C=O       2.76833    1.400740    0.935680   2.8033   72.54 -0.2194 -0.0443  0.1750  1184.3434  0.112733 -450.149517 -450.140787 -450.139843 -450.183586  29.822 -1481.403167 -1489.255815 -1497.552739 -1379.036369
127943  gdb_127944                 CN=C1NN=CN=C1C       2.50886    1.644870    1.005860   1.3168   81.75 -0.2189 -0.0612  0.1577  1155.2476  0.136757 -414.198913 -414.190402 -414.189458 -414.232056  31.209 -1648.732834 -1658.500639 -1667.983555 -1532.670025
127944  gdb_127945              CN=c1c(ncn[nH]1)N       2.66063    1.636920    1.019920   1.6764   78.87 -0.2047 -0.0326  0.1720  1117.7843  0.126646 -430.269187 -430.260923 -430.259979 -430.301841  30.835 -1544.226230 -1553.259850 -1562.149770 -1434.233943
127945  gdb_127946                 CN=C1NN=CN=C1O       2.62774    1.642630    1.017250   0.7952   74.75 -0.2161 -0.0497  0.1663  1105.8942  0.114493 -450.136416 -450.128614 -450.127669 -450.168820  29.029 -1473.182172 -1481.617147 -1489.913444 -1369.770571
127946  gdb_127947                 CN=C1NN=CNC1=N       2.61972    1.612410    1.004400   3.7066   79.71 -0.2105 -0.0222  0.1883  1133.5042  0.126218 -430.242219 -430.233971 -430.233027 -430.275222  30.607 -1527.303568 -1536.347227 -1545.237147 -1417.530281
127947  gdb_127948          CN=c1c(=O)[nH]cn[nH]1       2.63928    1.611480    1.006900   3.7021   74.46 -0.2207 -0.0363  0.1844  1114.6837  0.114236 -450.147933 -450.139909 -450.138965 -450.180717  29.437 -1480.409193 -1488.704862 -1497.001786 -1377.236045
127948  gdb_127949               CN=C1NN=NC(=N)N1       3.97699    1.213650    0.935380   3.1367   76.89 -0.2461 -0.0755  0.1706  1194.2267  0.113784 -446.283649 -446.275301 -446.274357 -446.317401  29.769 -1404.697094 -1412.788823 -1421.085747 -1301.771186
127949  gdb_127950          CN=c1[nH]c(=O)nn[nH]1       3.96834    1.211040    0.933350   4.8524   70.40 -0.2612 -0.0852  0.1760  1175.8947  0.101553 -466.180909 -466.172791 -466.171847 -466.214358  28.687 -1352.497758 -1359.845261 -1367.549189 -1256.119278
127950  gdb_127951             CN=c1[nH]nnc(=O)o1       3.15018    1.412210    0.980990   3.9815   67.61 -0.2757 -0.0994  0.1763  1113.7802  0.088587 -486.050775 -486.042720 -486.041776 -486.084700  27.628 -1283.108440 -1289.606924 -1296.717856 -1193.766219
127951  gdb_127952               CN=C1NN=NC(C)=C1       3.93580    1.140620    0.894190   0.4105   83.78 -0.2236 -0.0636  0.1600  1290.9030  0.135929 -414.173315 -414.164675 -414.163730 -414.206681  31.491 -1632.669859 -1642.356715 -1651.839004 -1516.746984
127952  gdb_127953               CN=C1NN=NC(C)=N1       3.90143    1.203140    0.930220   1.6510   78.84 -0.2423 -0.0842  0.1581  1236.2324  0.123812 -430.223964 -430.215368 -430.214424 -430.257560  30.682 -1515.848391 -1524.673678 -1533.563598 -1406.447217
127953  gdb_127954               CN=C1NN=NC(N)=C1       4.05577    1.153020    0.903350   1.4429   81.55 -0.2048 -0.0564  0.1484  1247.2720  0.125372 -430.229433 -430.221100 -430.220156 -430.262170  31.349 -1519.280238 -1528.270559 -1537.160479 -1409.340033
127954  gdb_127955               CN=C1NN=NC(N)=N1       3.14652    1.368900    0.959550   2.3819   76.20 -0.2212 -0.0664  0.1548  1167.7428  0.113665 -446.298648 -446.289997 -446.289053 -446.332623  30.432 -1414.109102 -1422.010695 -1430.307619 -1311.323128
127955  gdb_127956               CN=C1NN=NC(O)=N1       3.18005    1.365720    0.961070   1.1484   71.26 -0.2378 -0.0842  0.1536  1148.2650  0.102117 -466.171379 -466.163521 -466.162577 -466.204403  28.173 -1346.517597 -1354.028253 -1361.732181 -1249.872426
127956  gdb_127957                 CN=C1NN=NC=C1C       2.46794    1.625990    0.992250   1.4515   82.21 -0.2253 -0.0635  0.1618  1166.5890  0.136395 -414.173478 -414.164982 -414.164038 -414.206540  31.212 -1632.772143 -1642.549361 -1652.032277 -1516.658505
127957  gdb_127958              CN=c1c(cnn[nH]1)N       2.60967    1.619690    1.005940   2.9076   80.67 -0.2054 -0.0401  0.1653  1128.6361  0.125482 -430.232911 -430.224507 -430.223563 -430.265716  31.291 -1521.462714 -1530.408482 -1539.298402 -1411.565180
127958  gdb_127959               CN=c1[nH]nnn1C=O       2.83311    1.397760    0.941540   4.9663   69.63 -0.2416 -0.0633  0.1783  1165.7654  0.100068 -466.161392 -466.152826 -466.151882 -466.195245  29.083 -1340.250665 -1347.317044 -1355.020972 -1244.125699
127959  gdb_127960                 CN=C1NN=NNC1=N       2.66008    1.601990    1.006200   1.3589   76.47 -0.2371 -0.0372  0.1998  1115.3505  0.113460 -446.250608 -446.242360 -446.241416 -446.283894  29.887 -1383.963569 -1392.118049 -1400.414973 -1280.745241
127960  gdb_127961          CN=c1c(=O)[nH]nn[nH]1       2.67781    1.599820    1.007860   2.7029   71.02 -0.2498 -0.0508  0.1989  1097.5901  0.101488 -466.154395 -466.146392 -466.145448 -466.187347  28.723 -1335.859984 -1343.279651 -1350.983579 -1239.169633
127961  gdb_127962               CN=C1OC(=O)NN=C1       2.99248    1.425290    0.971220   1.4175   71.37 -0.2578 -0.0677  0.1901  1136.6197  0.101307 -470.035032 -470.026941 -470.025997 -470.068981  28.298 -1421.833738 -1429.198811 -1436.902739 -1326.129202
127962  gdb_127963               CN=C1OC(=O)NN=N1       3.95186    1.250490    0.959090   2.4227   68.41 -0.2725 -0.0974  0.1751  1142.9228  0.088738 -486.055190 -486.047296 -486.046352 -486.088734  27.555 -1285.878893 -1292.478405 -1299.589337 -1196.297590
127963  gdb_127964                CN=c1cnoc(=O)o1       3.04825    1.418420    0.973790   3.5361   67.07 -0.2941 -0.0862  0.2079  1121.0609  0.087674 -489.879956 -489.871991 -489.871047 -489.913614  27.518 -1336.793090 -1343.348677 -1350.459609 -1247.643514
127964  gdb_127965               CN=C1OC(=O)ON=N1       3.96665    1.242180    0.954890   4.0685   65.23 -0.3000 -0.1217  0.1784  1134.3032  0.074264 -505.909063 -505.900914 -505.899970 -505.943131  27.737 -1206.453823 -1212.004768 -1218.522704 -1123.938900
127965  gdb_127966               Cc1nn(c(=NC)o1)C       2.37081    1.483830    0.928770   1.7430   79.54 -0.1961  0.0143  0.2103  1272.2182  0.146041 -435.284162 -435.274178 -435.273234 -435.320465  33.586 -1714.155668 -1723.887705 -1733.963617 -1593.442389
127966  gdb_127967               CN=c1n(nc(o1)N)C       2.39047    1.509850    0.938660   2.6725   75.63 -0.1851  0.0394  0.2245  1231.7083  0.135388 -451.333181 -451.323464 -451.322520 -451.368929  33.322 -1596.311360 -1605.321762 -1614.804678 -1481.627188
127967  gdb_127968               CN=c1n(nc(o1)O)C       2.39904    1.507520    0.938010   1.7672   70.93 -0.1962  0.0377  0.2339  1210.4450  0.122766 -471.206811 -471.197277 -471.196332 -471.242185  32.293 -1529.283986 -1537.520669 -1546.409962 -1421.102690
127968  gdb_127969                CN=c1n(nco1)C=O       2.86813    1.389310    0.941390   4.1964   69.59 -0.2410 -0.0388  0.2022  1168.3036  0.100501 -470.020632 -470.012400 -470.011456 -470.054389  28.186 -1412.797608 -1420.074202 -1427.778130 -1316.972591
127969  gdb_127970                 CN=C1OC=NOC1=N       2.76312    1.584590    1.013340   2.9886   70.95 -0.2666 -0.0552  0.2113  1100.2803  0.099662 -469.964681 -469.956418 -469.955474 -469.998954  28.661 -1377.687852 -1384.944993 -1392.648921 -1282.186630
127970  gdb_127971                CN=c1c(=O)onco1       2.77263    1.591650    1.017500   4.8762   65.61 -0.2819 -0.0713  0.2105  1080.9458  0.087605 -489.863637 -489.855590 -489.854646 -489.897409  27.710 -1326.552771 -1333.056902 -1340.167834 -1237.474731
127971  gdb_127972               CN=C1ON=C(C)C=C1       4.64803    1.071120    0.880020   3.2117   84.21 -0.2268 -0.0665  0.1602  1314.7119  0.134691 -417.996539 -417.987800 -417.986855 -418.030226  31.720 -1682.616438 -1692.241798 -1701.724087 -1567.255183
127972  gdb_127973               CN=C1ON=C(C)C=N1       4.78628    1.096050    0.901810   3.6518   79.85 -0.2429 -0.0905  0.1525  1275.4811  0.122539 -434.040266 -434.031558 -434.030614 -434.074736  30.862 -1561.451352 -1570.206986 -1579.096906 -1452.958811
127973  gdb_127974                 Cc1noc(=NC)n1C       3.32790    1.277750    0.939590   3.9384   77.82 -0.2078  0.0129  0.2207  1255.5606  0.146014 -435.267302 -435.257401 -435.256456 -435.303435  33.579 -1703.575866 -1713.359986 -1723.435271 -1582.755911
127974  gdb_127975                 Cc1ncc(=NC)on1       4.89802    1.080650    0.895130   0.9103   79.65 -0.2465 -0.0860  0.1606  1281.6552  0.122776 -434.045159 -434.036481 -434.035536 -434.079089  30.796 -1564.521754 -1573.296212 -1582.185505 -1455.690358
127975  gdb_127976                 CN=c1oc(no1)CO       6.57402    0.866100    0.773440   1.0395   66.70 -0.2472 -0.0104  0.2368  1421.3098  0.110702 -491.055521 -491.046491 -491.045547 -491.090726  30.539 -1446.619088 -1454.283483 -1462.580407 -1345.069307
127976  gdb_127977               CN=C1ON=C(N)C=C1       4.73095    1.082740    0.886920   3.9439   80.89 -0.2143 -0.0608  0.1535  1272.3535  0.124210 -434.048982 -434.040531 -434.039587 -434.082217  31.289 -1566.920721 -1575.837624 -1584.727544 -1457.653206
127977  gdb_127978               CN=C1ON=C(N)C=N1       4.86301    1.108950    0.910220   4.5773   76.85 -0.2283 -0.0840  0.1443  1232.5804  0.112025 -450.092557 -450.084149 -450.083205 -450.126366  30.490 -1445.660254 -1453.714960 -1462.011884 -1343.130304
127978  gdb_127979               CN=c1n(c(no1)N)C       3.35583    1.297570    0.948570   4.3931   74.29 -0.2031  0.0326  0.2357  1217.4995  0.135528 -451.316959 -451.307375 -451.306431 -451.352467  33.115 -1586.131909 -1595.225769 -1604.708685 -1471.297134
127979  gdb_127980                 CN=c1cnc(no1)N       4.98724    1.095350    0.904010   2.1120   76.51 -0.2249 -0.0802  0.1447  1237.4209  0.112373 -450.100897 -450.092499 -450.091555 -450.134304  30.441 -1450.893679 -1458.954660 -1467.251584 -1348.111470
127980  gdb_127981               CN=C1ON=C(O)C=C1       4.75526    1.085780    0.888810   2.1157   75.97 -0.2255 -0.0684  0.1572  1245.2595  0.111979 -453.929200 -453.921090 -453.920146 -453.962225  29.817 -1504.027376 -1512.269707 -1520.566631 -1401.365649
127981  gdb_127982               CN=c1n(c(no1)O)C       3.36494    1.303480    0.950700   3.1218   70.15 -0.2109  0.0336  0.2445  1194.1360  0.123163 -471.195340 -471.185942 -471.184998 -471.231128  31.906 -1522.085830 -1530.407855 -1539.297775 -1414.164323
127982  gdb_127983                 CN=c1cnc(no1)O       5.01454    1.096780    0.904990   0.7215   71.52 -0.2426 -0.0909  0.1518  1212.8007  0.100254 -469.976747 -469.968747 -469.967802 -470.009937  28.700 -1385.259375 -1392.681552 -1400.384852 -1289.078561
127983  gdb_127984                CN=c1oc(no1)C#C       6.83320    0.932420    0.824650   1.8476   73.28 -0.2465 -0.0619  0.1846  1318.3220  0.086907 -452.685686 -452.677295 -452.676351 -452.720012  28.991 -1351.562770 -1357.851665 -1364.962597 -1263.088393
127984  gdb_127985                CN=c1oc(no1)C#N       6.86519    0.929960    0.823190   2.5232   67.16 -0.2713 -0.0907  0.1806  1293.4979  0.076343 -468.779706 -468.771671 -468.770727 -468.813343  27.171 -1261.956995 -1267.580103 -1274.098039 -1179.427638
127985  gdb_127986                CN=c1oc(no1)C=O       7.04708    0.894360    0.797550   1.6785   66.23 -0.2610 -0.1057  0.1553  1345.5145  0.086870 -489.858506 -489.850111 -489.849167 -489.892847  28.022 -1323.333022 -1329.618780 -1336.729712 -1234.612035
127986  gdb_127987                CN=C1ON=C2CCN12       3.96096    1.302170    1.009140   4.0791   75.01 -0.2173 -0.0006  0.2167  1155.9006  0.124745 -434.014567 -434.006558 -434.005614 -434.047691  28.809 -1545.324999 -1554.519261 -1563.409181 -1435.987831
127987  gdb_127988                CN=c1oc(=O)cno1       3.83585    1.256640    0.955770   2.2402   66.43 -0.2791 -0.0993  0.1798  1147.4042  0.087381 -489.866530 -489.858417 -489.857473 -489.900672  27.786 -1328.368155 -1334.830870 -1341.941802 -1239.522293
127988  gdb_127989               CN=C1ON=CC(C)=C1       3.78691    1.151130    0.892540   3.3894   84.20 -0.2262 -0.0652  0.1610  1296.7692  0.134666 -417.994830 -417.986012 -417.985068 -418.028697  31.665 -1681.544025 -1691.119812 -1700.602728 -1566.295722
127989  gdb_127990               CN=C1ON=CC(C)=N1       3.74392    1.216640    0.928810   3.5022   79.70 -0.2432 -0.0871  0.1561  1241.3956  0.122388 -434.042347 -434.033569 -434.032624 -434.076826  30.905 -1562.757199 -1571.468906 -1580.358199 -1454.270305
127990  gdb_127991                 CN=c1cc(cno1)N       3.88785    1.161050    0.899640   4.8240   81.85 -0.2082 -0.0549  0.1534  1255.1730  0.123944 -434.046765 -434.038200 -434.037256 -434.080105  31.605 -1565.529533 -1574.374900 -1583.264820 -1456.327907
127991  gdb_127992               CN=C1ON=CC(N)=N1       3.84422    1.233460    0.939500   5.2083   76.86 -0.2253 -0.0699  0.1554  1197.0058  0.111925 -450.105795 -450.097219 -450.096275 -450.139424  30.889 -1453.967218 -1461.916502 -1470.213426 -1351.324316
127992  gdb_127993                 CN=C1ON=CC=C1C       2.40060    1.678540    0.999960   2.8091   82.67 -0.2283 -0.0655  0.1628  1164.9238  0.134927 -417.996827 -417.988112 -417.987167 -418.030482  31.491 -1682.797160 -1692.437581 -1701.919870 -1567.415826
127993  gdb_127994                 CN=C1ON=CC=C1N       2.53367    1.672620    1.013960   3.8285   80.70 -0.2090 -0.0422  0.1668  1126.9921  0.124133 -434.057831 -434.049170 -434.048226 -434.091332  31.503 -1572.473548 -1581.258674 -1590.148594 -1463.372951
127994  gdb_127995                 CN=C1ON=CC=C1O       2.49407    1.677160    1.009080   3.9043   76.11 -0.2235 -0.0569  0.1666  1116.5394  0.111894 -453.920849 -453.912676 -453.911732 -453.954012  29.830 -1498.787049 -1506.989846 -1515.286770 -1396.211918
127995  gdb_127996                CN=c1n(cno1)C=O       2.80237    1.394380    0.936510   0.7750   69.01 -0.2466 -0.0560  0.1905  1171.6095  0.100128 -470.006566 -469.998225 -469.997281 -470.040954  28.380 -1403.971066 -1411.179262 -1418.883190 -1308.542008
127996  gdb_127997                 CN=C1ON=CN=C1C       2.49236    1.680630    1.016300   1.0908   77.78 -0.2485 -0.0829  0.1656  1134.2361  0.122945 -434.046908 -434.038227 -434.037282 -434.080870  30.643 -1565.619267 -1574.391843 -1583.281136 -1456.807952
127997  gdb_127998                 CN=C1ON=CN=C1N       2.64450    1.670070    1.030170   2.9415   75.02 -0.2323 -0.0553  0.1770  1097.2436  0.112982 -450.118358 -450.110010 -450.109066 -450.151720  30.120 -1461.850614 -1469.942970 -1478.239894 -1359.040167
127998  gdb_127999                 CN=C1ON=CN=C1O       2.61885    1.674250    1.027820   1.6867   70.91 -0.2460 -0.0722  0.1738  1084.9633  0.100652 -469.984871 -469.976883 -469.975939 -470.018267  28.407 -1390.357259 -1397.786965 -1405.490893 -1294.305711
127999  gdb_128000                 CN=C1ON=CNC1=N       2.61281    1.644450    1.015600   4.4317   75.41 -0.2418 -0.0415  0.2003  1111.8388  0.112406 -450.093025 -450.084600 -450.083656 -450.127348  29.885 -1445.953928 -1453.997966 -1462.294890 -1343.746518
128000  gdb_128001             CN=c1c(=O)[nH]cno1       2.62918    1.643560    1.017730   3.4118   70.12 -0.2526 -0.0571  0.1955  1093.3290  0.100435 -469.997186 -469.988982 -469.988038 -470.031252  28.736 -1398.085032 -1405.379197 -1413.083125 -1302.453915
128001  gdb_128002                 CN=C1ON=COC1=N       2.69939    1.634070    1.024390   2.3172   70.68 -0.2646 -0.0574  0.2072  1090.2530  0.099576 -469.964079 -469.955790 -469.954846 -469.999118  28.646 -1377.310091 -1384.550918 -1392.254846 -1282.289541
128002  gdb_128003                CN=c1c(=O)ocno1       2.71132    1.639890    1.028420   2.2089   65.56 -0.2751 -0.0758  0.1992  1070.9316  0.087428 -489.863431 -489.855322 -489.854378 -489.897959  27.713 -1326.423504 -1332.888729 -1339.999661 -1237.819861
128003  gdb_128004                CN=c1oc(=O)nno1       4.00051    1.246980    0.974760   2.3843   63.91 -0.2867 -0.1251  0.1616  1121.3731  0.074086 -505.898475 -505.890217 -505.889273 -505.932425  27.960 -1199.809758 -1205.292304 -1211.810240 -1117.220789
128004  gdb_128005               CN=C1ON=NC(C)=C1       3.95453    1.143200    0.896670   2.5678   80.91 -0.2432 -0.0884  0.1548  1276.4804  0.121575 -434.029100 -434.020120 -434.019176 -434.063448  31.610 -1554.444587 -1563.029538 -1571.919458 -1445.875490
128005  gdb_128006               CN=C1ON=NC(C)=N1       3.91660    1.206720    0.940070   1.7656   76.25 -0.2551 -0.1072  0.1478  1217.9757  0.109521 -450.078222 -450.069378 -450.068434 -450.112569  30.791 -1436.664913 -1444.446024 -1452.742948 -1334.472562
128006  gdb_128007               CN=C1ON=NC(N)=C1       4.10286    1.159030    0.909280   3.7782   78.57 -0.2197 -0.0796  0.1401  1229.0497  0.111174 -450.083319 -450.074712 -450.073767 -450.116873  31.277 -1439.863326 -1447.793157 -1456.089454 -1337.173361
128007  gdb_128008               CN=C1ON=NC(N)=N1       4.06720    1.229390    0.949610   3.6203   72.94 -0.2391 -0.0925  0.1466  1171.3903  0.099101 -466.144034 -466.135175 -466.134231 -466.178983  30.524 -1329.358364 -1336.240882 -1343.944810 -1233.921147
128008  gdb_128009               CN=C1ON=NC(O)=N1       4.11029    1.226050    0.949940   2.4462   67.61 -0.2609 -0.1109  0.1500  1151.3027  0.087353 -486.013916 -486.005778 -486.004834 -486.048221  28.388 -1259.979086 -1266.425486 -1273.536418 -1170.875318
128009  gdb_128010                 CN=C1ON=NC=C1C       2.46895    1.642170    0.998310   2.5445   79.13 -0.2472 -0.0884  0.1588  1148.7342  0.121940 -434.029442 -434.020554 -434.019610 -434.063524  31.416 -1554.659195 -1563.301877 -1572.191797 -1445.923181
128010  gdb_128011                 CN=C1ON=NC=C1N       2.65962    1.584660    0.999150   4.3560   78.62 -0.2306 -0.0652  0.1655  1121.9409  0.110886 -450.093791 -450.084880 -450.083936 -450.127822  31.658 -1446.434600 -1454.173669 -1462.470593 -1344.043957
128011  gdb_128012                 CN=C1ON=NC=C1O       2.57369    1.637790    1.007120   3.2795   72.93 -0.2432 -0.0803  0.1629  1101.0567  0.098903 -469.953122 -469.944774 -469.943830 -469.986833  29.699 -1370.434475 -1377.638279 -1385.342207 -1274.580593
128012  gdb_128013                CN=c1n(nno1)C=O       2.85854    1.393030    0.942070   2.9748   66.07 -0.2666 -0.0801  0.1865  1153.6433  0.087304 -486.021745 -486.013459 -486.012515 -486.055739  27.893 -1264.891854 -1271.245383 -1278.356315 -1175.592931
128013  gdb_128014                 CN=C1ON=NNC1=N       2.67264    1.614800    1.015300   2.2224   72.81 -0.2639 -0.0598  0.2040  1097.3459  0.099529 -466.105864 -466.097425 -466.096481 -466.140317  29.380 -1305.406345 -1312.552418 -1320.256346 -1209.657884
128014  gdb_128015             CN=c1c(=O)[nH]nno1       2.68785    1.612260    1.015630   0.9913   67.39 -0.2780 -0.0759  0.2022  1080.4772  0.087509 -486.008010 -485.999777 -485.998832 -486.042192  28.299 -1256.273018 -1262.659805 -1269.770109 -1167.092066
128015  gdb_128016                 CN=C1ON=NOC1=N       2.72108    1.605420    1.018820   0.7747   68.82 -0.2803 -0.0689  0.2113  1081.5411  0.085915 -485.957745 -485.949385 -485.948440 -485.992333  28.594 -1224.731278 -1231.038371 -1238.148676 -1135.805095
128016  gdb_128017                CN=c1c(=O)onno1       2.72594    1.611640    1.022330   2.9091   63.43 -0.2960 -0.0876  0.2084  1062.9704  0.073780 -505.855184 -505.847011 -505.846066 -505.889343  27.709 -1172.644266 -1178.180150 -1184.697459 -1090.186446
128017  gdb_128018                   CN=CNc1ccno1       4.86557    0.939360    0.791200   5.0057   80.70 -0.2151 -0.0098  0.2053  1408.4726  0.124384 -434.054179 -434.045698 -434.044753 -434.088459  30.174 -1570.181885 -1579.079963 -1587.969255 -1461.570117
128018  gdb_128019                CN=CNc1cnn[nH]1       4.96496    0.907590    0.770980   6.5855   77.89 -0.2172 -0.0052  0.2119  1423.5524  0.125346 -430.238540 -430.229968 -430.229024 -430.272329  30.521 -1524.994962 -1533.835309 -1542.725229 -1415.714897
128019  gdb_128020                   CN=CNc1cnno1       5.07087    0.922600    0.784360   5.9963   77.18 -0.2302 -0.0307  0.1996  1396.0156  0.111691 -450.096804 -450.088304 -450.087360 -450.130823  29.922 -1448.325285 -1456.322260 -1464.619184 -1345.927111
128020  gdb_128021                CN=CNc1c[nH]nc1       4.78524    0.902710    0.763020   4.2550   82.03 -0.1948  0.0206  0.2154  1455.6124  0.137857 -414.201809 -414.193214 -414.192269 -414.235563  31.283 -1650.550100 -1660.265195 -1669.747483 -1534.870699
128021  gdb_128022                CN=CNc1c[nH]nn1       4.98170    0.919520    0.779980   2.6254   77.31 -0.2100  0.0030  0.2130  1410.6363  0.126064 -430.248066 -430.239816 -430.238872 -430.281386  29.907 -1530.972613 -1540.015018 -1548.904938 -1421.398246
128022  gdb_128023                   CN=CNc1cnoc1       4.78818    0.912260    0.769910   4.6031   76.88 -0.2146 -0.0076  0.2071  1425.7655  0.124776 -434.053998 -434.045646 -434.044702 -434.087485  30.092 -1570.068306 -1579.047332 -1587.937252 -1460.958924
128023  gdb_128024                   CN=CNc1conn1       4.91462    0.928820    0.784980   4.1770   73.29 -0.2260 -0.0352  0.1908  1385.9285  0.112491 -450.101067 -450.092885 -450.091941 -450.134387  29.278 -1451.000356 -1459.196878 -1467.493802 -1348.163553
128024  gdb_128025                CN=CNc1[nH]ncn1       4.75457    0.991480    0.824580   4.3098   76.97 -0.2236 -0.0071  0.2165  1349.2854  0.127083 -430.281642 -430.273576 -430.272632 -430.314638  29.264 -1552.041855 -1561.199721 -1570.089641 -1442.264176
128025  gdb_128026                   CN=CNc1ncno1       5.04559    0.953070    0.805630   3.8630   74.88 -0.2402 -0.0223  0.2179  1369.4205  0.113391 -450.124825 -450.116662 -450.115717 -450.158468  28.649 -1465.908715 -1474.117160 -1482.413456 -1363.274598
128026  gdb_128027                CN=CNc1cc[nH]n1       4.96972    0.902920    0.767730   1.1373   81.98 -0.1986  0.0187  0.2173  1450.8200  0.138053 -414.210792 -414.202320 -414.201376 -414.244308  31.056 -1656.187014 -1665.979292 -1675.462208 -1540.358265
128027  gdb_128028                CN=CNc1nc[nH]n1       5.21320    0.905820    0.775430   1.6815   77.85 -0.2102  0.0093  0.2195  1429.9945  0.126352 -430.268975 -430.260631 -430.259687 -430.302728  29.791 -1544.093199 -1553.076617 -1561.966537 -1434.790543
128028  gdb_128029                CN=CNc1cn[nH]n1       4.93815    0.921130    0.780070   2.3324   77.37 -0.2137 -0.0018  0.2118  1411.7650  0.126591 -430.251650 -430.243353 -430.242409 -430.285087  29.809 -1533.221605 -1542.234517 -1551.124437 -1423.720657
128029  gdb_128030                CN=CNc1n[nH]nn1       5.25455    0.910360    0.779660   3.6029   74.23 -0.2269 -0.0233  0.2036  1403.9910  0.113998 -446.283854 -446.275573 -446.274628 -446.318150  28.860 -1404.825734 -1412.959505 -1421.255802 -1302.241190
128030  gdb_128031                   CN=CNc1ccon1       4.99683    0.901830    0.767580   2.2862   77.52 -0.2244 -0.0096  0.2148  1431.3346  0.125091 -434.061224 -434.052995 -434.052051 -434.094665  29.776 -1574.602686 -1583.658896 -1592.548816 -1465.464438
128031  gdb_128032                   CN=CNc1ncon1       5.19113    0.913960    0.780880   2.8965   73.68 -0.2346 -0.0211  0.2135  1403.9314  0.113225 -450.121627 -450.113474 -450.112530 -450.155146  28.775 -1463.901941 -1472.116661 -1480.413585 -1361.190013
128032  gdb_128033                   CN=CNc1cnon1       4.88244    0.922940    0.779950   4.7650   73.44 -0.2404 -0.0395  0.2008  1393.7213  0.112937 -450.084740 -450.076623 -450.075679 -450.118132  28.928 -1440.755016 -1448.992327 -1457.289251 -1337.963395
128033  gdb_128034                   CN=CNc1nnon1       5.28288    0.911280    0.780960   4.4226   70.29 -0.2509 -0.0643  0.1865  1383.8709  0.100217 -466.123515 -466.115394 -466.114450 -466.157079  28.345 -1316.482507 -1323.828127 -1331.532055 -1220.176190
128034  gdb_128035                CN=COc1ccn[nH]1       4.68255    1.001850    0.829520   3.6855   76.44 -0.2226 -0.0074  0.2152  1347.1907  0.125664 -434.079505 -434.071447 -434.070503 -434.112659  29.325 -1586.074178 -1595.237692 -1604.127612 -1476.755835
128035  gdb_128036                   CN=COc1ccno1       6.68360    0.797060    0.716350   0.7675   75.32 -0.2423 -0.0204  0.2219  1521.2141  0.111674 -453.926671 -453.918360 -453.917415 -453.961224  28.927 -1502.440406 -1510.556608 -1518.852904 -1400.737512
128036  gdb_128037                   CN=COc1cnno1       4.23650    0.995670    0.911940   4.6430   67.37 -0.2678 -0.0371  0.2307  1274.5220  0.099214 -469.965217 -469.957035 -469.956091 -469.999278  28.300 -1378.024197 -1385.332167 -1393.036095 -1282.389943
128037  gdb_128038                CN=COc1c[nH]nc1       6.35947    0.757530    0.697560   2.3235   76.51 -0.2311  0.0080  0.2390  1577.5912  0.125039 -434.069113 -434.060741 -434.059797 -434.103157  29.819 -1579.553105 -1588.519581 -1597.409501 -1470.793245
128038  gdb_128039                CN=COc1c[nH]nn1       6.86029    0.780470    0.705060   2.9760   73.69 -0.2363 -0.0150  0.2213  1536.2746  0.112918 -450.111201 -450.102918 -450.101974 -450.145863  28.836 -1457.359532 -1465.492676 -1473.789600 -1355.364847
128039  gdb_128040                   CN=COc1cnoc1       6.55377    0.751530    0.690080   2.7878   72.56 -0.2504 -0.0248  0.2256  1569.0220  0.111700 -453.916446 -453.908240 -453.907295 -453.950417  28.816 -1496.024127 -1504.206216 -1512.502513 -1393.956023
128040  gdb_128041                   CN=COc1conn1       6.82727    0.774620    0.704120   1.5629   70.01 -0.2552 -0.0540  0.2012  1522.2602  0.099280 -469.962023 -469.953836 -469.952892 -469.996231  28.226 -1376.019933 -1383.324765 -1391.028693 -1280.477923
128041  gdb_128042                   CN=COc1ncno1       4.13368    1.029920    0.955310   2.6729   65.71 -0.2821 -0.0235  0.2586  1242.7406  0.100522 -469.990379 -469.982387 -469.981442 -470.024454  27.378 -1393.813578 -1401.240775 -1408.944075 -1298.188109
128042  gdb_128043                CN=COc1cc[nH]n1       6.60922    0.784380    0.707540   3.9307   77.17 -0.2288  0.0071  0.2359  1554.7525  0.124957 -434.078323 -434.069877 -434.068933 -434.112526  29.997 -1585.332463 -1594.252503 -1603.142423 -1476.672377
128043  gdb_128044                CN=COc1nc[nH]n1       6.88931    0.797580    0.720710   4.8790   72.57 -0.2445 -0.0068  0.2377  1512.7537  0.113620 -450.140214 -450.132011 -450.131067 -450.174277  28.556 -1475.565451 -1483.748796 -1492.045720 -1373.194887
128044  gdb_128045                CN=COc1cn[nH]n1       6.96970    0.776190    0.704080   2.3967   72.96 -0.2442 -0.0172  0.2271  1538.1587  0.113437 -450.116875 -450.108585 -450.107641 -450.151175  28.732 -1460.920018 -1469.048770 -1477.345694 -1358.698175
128045  gdb_128046                CN=COc1n[nH]nn1       7.16163    0.793610    0.717610   1.6593   69.14 -0.2619 -0.0396  0.2222  1495.8200  0.101389 -466.156081 -466.147965 -466.147021 -466.191091  27.548 -1336.917965 -1344.266723 -1351.970651 -1241.519026
128046  gdb_128047                   CN=COc1ccon1       6.79716    0.778800    0.702750   1.4684   73.42 -0.2568 -0.0218  0.2350  1543.5958  0.111857 -453.927166 -453.918917 -453.917973 -453.961536  28.803 -1502.751023 -1510.906130 -1519.203054 -1400.933295
128047  gdb_128048                   CN=COc1ncon1       7.08854    0.790580    0.715520   1.8031   68.86 -0.2702 -0.0379  0.2323  1502.9472  0.100464 -469.990549 -469.982492 -469.981548 -470.024740  27.523 -1393.920255 -1401.306663 -1409.010591 -1298.367577
128048  gdb_128049                   CN=COc1cnon1       7.12978    0.767380    0.695930   1.9071   69.62 -0.2725 -0.0549  0.2176  1534.5719  0.099589 -469.948194 -469.940003 -469.939059 -469.983175  27.972 -1367.342111 -1374.644433 -1382.348361 -1272.285165
128049  gdb_128050                   CN=COc1nnon1       7.34217    0.779670    0.708490   3.1516   65.85 -0.2872 -0.0820  0.2052  1495.6490  0.087276 -485.989937 -485.981884 -485.980939 -486.024249  27.216 -1244.932048 -1251.431786 -1258.542091 -1155.832672
128050  gdb_128051                 CNC(=N)c1ccno1       4.37055    1.072130    0.865660   0.7106   75.31 -0.2298 -0.0463  0.1835  1289.0280  0.124900 -434.066949 -434.058169 -434.057224 -434.102069  30.516 -1578.195175 -1586.905628 -1595.794920 -1470.110515
128051  gdb_128052       CNC(=[NH2+])C1=CN=N[N-]1       4.30932    1.076140    0.865900  11.0498   79.52 -0.2256 -0.0414  0.1842  1281.0586  0.125391 -430.244714 -430.235725 -430.234781 -430.279118  31.276 -1528.869203 -1537.447878 -1546.337798 -1419.975056
128052  gdb_128053                 CNC(=N)c1cnno1       4.52353    1.056470    0.861080   1.7578   71.72 -0.2404 -0.0673  0.1730  1274.0199  0.112166 -450.106925 -450.098088 -450.097144 -450.142377  30.174 -1454.676304 -1462.461808 -1470.758732 -1353.177350
128053  gdb_128054              CNC(=N)c1c[nH]nn1       4.42760    1.054800    0.856390   3.3211   74.19 -0.2158 -0.0175  0.1983  1295.7018  0.126161 -430.254655 -430.245949 -430.245005 -430.289769  30.374 -1535.107270 -1543.863530 -1552.753450 -1426.658654
128054  gdb_128055                 CNC(=N)c1conn1       4.43923    1.045420    0.850630   0.5643   70.67 -0.2300 -0.0565  0.1735  1285.8117  0.112342 -450.107253 -450.098501 -450.097557 -450.142607  30.032 -1454.882127 -1462.720969 -1471.017893 -1353.321677
128055  gdb_128056       CNC(=[NH2+])C1=NC=N[N-]1       4.37713    1.104460    0.886900   8.7960   79.94 -0.2159 -0.0393  0.1765  1260.5978  0.126431 -430.274354 -430.265574 -430.264630 -430.308489  30.603 -1547.468569 -1556.178394 -1565.068314 -1438.405623
128056  gdb_128057                 CNC(=N)c1ncno1       4.50332    1.090610    0.883020   1.4242   70.50 -0.2393 -0.0612  0.1781  1253.4769  0.113639 -450.130220 -450.121738 -450.120794 -450.164298  29.237 -1469.294126 -1477.302396 -1485.599320 -1366.932975
128057  gdb_128058              CNC(=N)c1nc[nH]n1       4.50202    1.074620    0.872660   5.3456   73.51 -0.2137 -0.0180  0.1958  1280.3015  0.127119 -430.280873 -430.272362 -430.271418 -430.314793  29.996 -1551.559301 -1560.437925 -1569.327845 -1442.361439
128058  gdb_128059              CNC(=N)c1cn[nH]n1       4.50797    1.045880    0.853590   2.8408   73.66 -0.2202 -0.0269  0.1933  1298.8665  0.126801 -430.258880 -430.250196 -430.249252 -430.293572  30.193 -1537.758495 -1546.528561 -1555.418481 -1429.045071
128059  gdb_128060              CNC(=N)c1n[nH]nn1       4.55150    1.076300    0.875280   2.2845   69.84 -0.2250 -0.0448  0.1802  1258.1871  0.114683 -446.297921 -446.289425 -446.288481 -446.332306  29.132 -1413.652903 -1421.651760 -1429.948684 -1311.124207
128060  gdb_128061                 CNC(=N)c1ccon1       4.42540    1.047270    0.851580   1.8921   73.72 -0.2235 -0.0368  0.1867  1304.8468  0.124961 -434.066660 -434.057904 -434.056960 -434.101987  30.494 -1578.013825 -1586.739338 -1595.629258 -1470.059059
128061  gdb_128062                 CNC(=N)c1ncon1       4.56985    1.064980    0.868600   2.1754   69.48 -0.2292 -0.0503  0.1788  1268.5854  0.113756 -450.130554 -450.122095 -450.121151 -450.164637  29.180 -1469.503714 -1477.526416 -1485.823340 -1367.145701
128062  gdb_128063                 CNC(=N)c1cnon1       4.53501    1.036310    0.848000   1.1032   70.06 -0.2371 -0.0657  0.1715  1290.3631  0.112723 -450.089311 -450.080594 -450.079650 -450.124952  29.669 -1443.623360 -1451.484165 -1459.781089 -1342.243006
128063  gdb_128064                 CNC(=N)c1nnon1       4.63416    1.056520    0.865160   2.4048   66.78 -0.2439 -0.0884  0.1555  1255.2409  0.100500 -466.132245 -466.123754 -466.122810 -466.166403  28.986 -1321.960660 -1329.074102 -1336.778030 -1226.027084
128064  gdb_128065                 CNC(=N)n1nnnn1       4.63452    1.132350    0.915350   3.6686   66.26 -0.2606 -0.0772  0.1834  1197.1819  0.101013 -462.314196 -462.305773 -462.304828 -462.348500  28.398 -1275.261440 -1282.416925 -1290.120226 -1179.059291
128065  gdb_128066              CNC(=O)c1ccn[nH]1       4.46164    1.032540    0.858020   3.2046   74.40 -0.2507 -0.0290  0.2217  1305.6927  0.126524 -434.117029 -434.108545 -434.107601 -434.151158  29.904 -1609.620826 -1618.517021 -1627.406941 -1500.914304
128066  gdb_128067                 CNC(=O)c1ccno1       4.43568    1.067990    0.865460   0.9524   71.32 -0.2628 -0.0515  0.2113  1275.2652  0.113267 -453.971905 -453.963600 -453.962656 -454.005816  28.971 -1530.825148 -1538.945115 -1547.242039 -1428.719394
128067  gdb_128068                 CNC(=O)c1cnno1       4.59633    1.051690    0.860510   3.1365   67.65 -0.2742 -0.0721  0.2021  1260.9127  0.100565 -470.011530 -470.003198 -470.002254 -470.045547  28.648 -1407.086021 -1414.299864 -1422.003792 -1311.424157
128068  gdb_128069              CNC(=O)c1c[nH]nc1       4.57803    1.002200    0.826500   1.3923   73.63 -0.2453 -0.0050  0.2403  1334.5337  0.126419 -434.120923 -434.112300 -434.111356 -434.155824  30.085 -1612.064346 -1620.873317 -1629.763237 -1503.842261
128069  gdb_128070                 CNC(=O)c1cnoc1       4.63362    0.990460    0.823680   4.4651   69.34 -0.2607 -0.0368  0.2239  1323.7659  0.112997 -453.967199 -453.958711 -453.957767 -454.001923  29.197 -1527.872091 -1535.877223 -1544.174147 -1426.276501
128070  gdb_128071                 CNC(=O)c1conn1       4.52516    1.040910    0.850800   1.4700   66.68 -0.2633 -0.0558  0.2075  1271.9308  0.100781 -470.014192 -470.005951 -470.005007 -470.047963  28.490 -1408.756450 -1416.027397 -1423.731325 -1312.940218
128071  gdb_128072                 CNC(=O)c1ncno1       4.67373    1.072680    0.877280   4.2451   66.31 -0.2703 -0.0663  0.2040  1246.8999  0.101800 -470.031503 -470.023381 -470.022437 -470.065336  27.727 -1419.619258 -1426.964879 -1434.668807 -1323.841932
128072  gdb_128073              CNC(=O)c1cc[nH]n1       4.44449    1.052870    0.855820   4.2413   73.91 -0.2387 -0.0124  0.2263  1302.3549  0.126626 -434.125002 -434.116588 -434.115644 -434.158856  29.908 -1614.623955 -1623.564076 -1632.453996 -1505.744869
128073  gdb_128074              CNC(=O)c1cn[nH]n1       4.59225    1.043000    0.854550   3.6104   69.59 -0.2521 -0.0318  0.2203  1284.0763  0.115121 -450.164703 -450.156448 -450.155504 -450.198528  28.669 -1490.932519 -1499.083233 -1507.380157 -1388.412608
128074  gdb_128075                 CNC(=O)c1ccon1       4.49973    1.044880    0.852540   1.0862   69.53 -0.2554 -0.0418  0.2136  1289.7149  0.113342 -453.972202 -453.963916 -453.962972 -454.006148  28.933 -1531.011518 -1539.143408 -1547.440332 -1428.927727
128075  gdb_128076                 CNC(=O)c1ncon1       4.59430    1.063800    0.868530   2.7640   65.11 -0.2610 -0.0556  0.2054  1255.3874  0.101608 -470.029023 -470.020823 -470.019879 -470.063289  27.865 -1418.063036 -1425.359711 -1433.063639 -1322.557421
128076  gdb_128077                 CNC(=O)c1cnon1       4.62132    1.032630    0.848560   2.6314   65.72 -0.2703 -0.0690  0.2013  1276.1642  0.101152 -469.994864 -469.986675 -469.985731 -470.028793  28.097 -1396.627956 -1403.931533 -1411.635461 -1300.910871
128077  gdb_128078                 CNC(=O)c1nnon1       4.66196    1.054110    0.864420   4.0844   62.25 -0.2764 -0.0905  0.1859  1243.0474  0.088356 -486.031442 -486.023221 -486.022277 -486.065632  27.732 -1270.976809 -1277.371126 -1284.482058 -1181.800877
128078  gdb_128079                 CNC(=O)n1cccn1       4.41555    1.131870    0.906090   1.7038   74.39 -0.2516 -0.0182  0.2334  1244.2892  0.126388 -434.129628 -434.121408 -434.120464 -434.163226  29.234 -1617.526812 -1626.588669 -1635.478589 -1508.487083
128079  gdb_128080                 CNC(=O)n1ccnn1       4.48200    1.129710    0.907460   1.4993   69.78 -0.2669 -0.0396  0.2273  1224.0511  0.114150 -450.162339 -450.154196 -450.153252 -450.196001  28.400 -1489.449087 -1497.670083 -1505.967007 -1386.826893
128080  gdb_128081                 CNC(=O)n1cncn1       4.55244    1.123340    0.906170   3.0722   69.26 -0.2721 -0.0329  0.2392  1223.8128  0.115013 -450.188624 -450.180558 -450.179613 -450.222158  28.028 -1505.943161 -1514.212475 -1522.508771 -1403.240646
128081  gdb_128082                 CNC(=O)n1cnnc1       4.66568    1.071010    0.881910   5.9851   68.26 -0.2645 -0.0319  0.2326  1250.7590  0.113969 -450.169261 -450.160903 -450.159959 -450.203494  28.778 -1493.792705 -1501.878786 -1510.175710 -1391.528818
128082  gdb_128083                 CNC(=O)n1cnnn1       4.59425    1.119330    0.905200   4.2775   65.24 -0.2878 -0.0544  0.2334  1207.5871  0.102052 -466.201051 -466.192996 -466.192052 -466.234720  27.526 -1365.137044 -1372.524080 -1380.228008 -1268.896617
128083  gdb_128084                 CNC(=O)n1nccn1       4.49076    1.148080    0.919650   3.7233   70.80 -0.2644 -0.0390  0.2254  1215.5183  0.114457 -450.162511 -450.154379 -450.153435 -450.196245  28.242 -1489.557019 -1497.784917 -1506.081841 -1386.980005
128084  gdb_128085                 CNC(=O)n1ncnn1       4.56837    1.143650    0.920000   2.5389   66.08 -0.2801 -0.0607  0.2193  1196.7866  0.102246 -466.198496 -466.190432 -466.189488 -466.232337  27.398 -1363.533759 -1370.915147 -1378.619075 -1267.401263
128085  gdb_128086                 CNC(=O)n1nnnn1       4.66875    1.131570    0.916100   5.3803   62.14 -0.2974 -0.0799  0.2175  1183.2898  0.089257 -482.216873 -482.208833 -482.207889 -482.250794  26.895 -1226.461320 -1232.968589 -1240.079521 -1136.756399
128086  gdb_128087                CNC(C)C1=NC=NO1       3.78678    0.990620    0.956760   2.3408   73.71 -0.2339 -0.0211  0.2127  1314.6968  0.147896 -435.257772 -435.248780 -435.247835 -435.292585  31.772 -1697.595705 -1707.950231 -1718.025516 -1575.947438
128087  gdb_128088                CNC(C)C1=NNC=N1       3.91413    1.012440    0.893760   2.5375   77.28 -0.2082  0.0108  0.2190  1348.9276  0.161038 -415.403425 -415.394375 -415.393431 -415.438153  32.731 -1776.723335 -1787.930018 -1798.598926 -1648.284165
128088  gdb_128089                CNC(C)C1=NOC=N1       3.94624    1.017840    0.878690   1.3590   73.51 -0.2214 -0.0224  0.1990  1337.8638  0.147877 -435.255779 -435.246888 -435.245944 -435.290233  31.783 -1696.345080 -1706.762984 -1716.838896 -1574.471537
128089  gdb_128090                CNC(C)C1=NON=N1       3.64738    1.034070    0.890450   3.5346   70.64 -0.2388 -0.0658  0.1730  1316.0466  0.134802 -451.259581 -451.250642 -451.249698 -451.294381  31.466 -1550.126698 -1559.625301 -1569.108217 -1434.847647
128090  gdb_128091               Cc1c(n[nH]c1NC)C       3.08804    1.207680    0.887680   3.4115   84.26 -0.1851  0.0530  0.2381  1345.1546  0.170760 -399.356414 -399.346128 -399.345184 -399.392306  36.238 -1895.827681 -1907.147943 -1918.409847 -1761.741558
128091  gdb_128092                  Cc1c(noc1NC)C       3.11982    1.224910    0.896030   3.7396   81.19 -0.1960  0.0263  0.2223  1321.9866  0.158008 -419.216406 -419.206397 -419.205453 -419.251696  35.066 -1820.242339 -1830.847869 -1841.516777 -1692.516020
128092  gdb_128093               Cc1c(n[nH]c1NC)N       3.12622    1.221480    0.891330   3.3062   80.60 -0.1815  0.0593  0.2408  1309.0468  0.160165 -415.405213 -415.395160 -415.394216 -415.440073  36.017 -1777.845321 -1788.422613 -1799.091521 -1649.488983
128093  gdb_128094                  Cc1c(noc1NC)N       3.14792    1.241180    0.902890   3.7348   77.64 -0.1933  0.0364  0.2297  1283.8177  0.147577 -435.266006 -435.256341 -435.255397 -435.300565  34.632 -1702.762614 -1712.694827 -1722.770739 -1580.954960
128094  gdb_128095               Cc1c([nH]nc1O)NC       3.12855    1.226540    0.894870   3.3414   76.34 -0.1875  0.0538  0.2413  1283.3498  0.147635 -435.286605 -435.276683 -435.275739 -435.322085  34.916 -1715.688672 -1725.459615 -1735.535527 -1594.458953
128095  gdb_128096                  Cc1c(noc1NC)O       3.14972    1.245580    0.906080   3.0031   73.58 -0.1994  0.0298  0.2292  1259.2064  0.135229 -455.145874 -455.136445 -455.135500 -455.180618  33.317 -1639.649642 -1648.841393 -1658.323682 -1524.695640
128096  gdb_128097                  Cc1cnn(c1NC)C       2.04545    1.748670    0.998110   3.1345   83.67 -0.1951  0.0368  0.2319  1227.2298  0.171415 -399.345118 -399.335187 -399.334243 -399.380392  35.035 -1888.739339 -1900.282367 -1911.544271 -1754.265415
128097  gdb_128098                  Cc1c(cnn1C)NC       3.19399    1.210510    0.893960   2.5389   84.69 -0.1824  0.0323  0.2146  1332.7705  0.171343 -399.345439 -399.335560 -399.334616 -399.380510  35.059 -1888.940769 -1900.516428 -1911.778332 -1754.339461
128098  gdb_128099                  Cc1c(nnn1C)NC       3.24123    1.236210    0.911470   4.3071   80.93 -0.1924  0.0125  0.2049  1300.2286  0.159442 -415.389617 -415.379872 -415.378927 -415.424504  34.164 -1768.058691 -1778.829255 -1789.497536 -1639.719295
128099  gdb_128100                Cc1c(n(nn1)C)NC       2.06174    1.759170    1.015230   4.9050   79.47 -0.2164  0.0140  0.2303  1200.9439  0.159379 -415.386718 -415.376895 -415.375950 -415.422140  34.038 -1766.239542 -1776.961161 -1787.629441 -1638.235864
128100  gdb_128101             Cc1c(c(n[nH]1)C)NC       1.88985    1.782940    0.984940   1.6349   82.86 -0.1993  0.0337  0.2329  1247.4499  0.171140 -399.353237 -399.343151 -399.342207 -399.388788  35.711 -1893.834085 -1905.279849 -1916.541753 -1759.533981
128101  gdb_128102             Cc1c(c(n[nH]1)N)NC       1.87236    1.834790    0.990650   1.5688   79.37 -0.1961  0.0380  0.2340  1217.1921  0.160395 -415.401979 -415.392100 -415.391156 -415.436976  35.481 -1775.815957 -1786.502435 -1797.171343 -1647.545587
128102  gdb_128103             Cc1c(c(n[nH]1)O)NC       1.94064    1.801530    0.997940   1.3330   75.23 -0.2109  0.0322  0.2430  1192.4477  0.148252 -435.282516 -435.273018 -435.272074 -435.317108  34.224 -1713.122788 -1723.159794 -1733.235706 -1591.335841
128103  gdb_128104                Cc1c(c(on1)C)NC       1.85034    1.828140    0.988530   3.2465   79.10 -0.2186  0.0038  0.2224  1231.0952  0.158050 -419.207614 -419.197755 -419.196811 -419.243030  34.617 -1814.725280 -1825.424936 -1836.093844 -1687.078027
128104  gdb_128105                Cc1c(c(no1)N)NC       1.91537    1.808900    0.995120   3.4736   75.71 -0.2231  0.0118  0.2349  1199.6556  0.147525 -435.257317 -435.247805 -435.246861 -435.291790  34.235 -1697.310189 -1707.338410 -1717.414322 -1575.448568
128105  gdb_128106                Cc1c(c(no1)O)NC       1.97513    1.785590    1.002010   1.9682   71.74 -0.2322  0.0047  0.2369  1175.5494  0.135451 -455.136458 -455.127321 -455.126377 -455.170863  32.765 -1633.741017 -1643.116001 -1652.598917 -1518.574290
128106  gdb_128107              CNc1c(cn[nH]1)C#C       2.20432    1.579020    0.929750   3.9587   82.32 -0.1937  0.0245  0.2182  1213.2102  0.124992 -396.915016 -396.906187 -396.905243 -396.948658  32.361 -1619.531703 -1628.212035 -1637.101955 -1510.775608
128107  gdb_128108              CNc1c(cn[nH]1)C#N       2.23653    1.571550    0.930740   5.7398   76.04 -0.2187  0.0052  0.2239  1188.3774  0.114900 -413.023147 -413.014709 -413.013765 -413.056623  30.089 -1538.780707 -1546.817215 -1555.114139 -1436.297820
128108  gdb_128109                 CNc1c(cno1)C#C       2.31022    1.541440    0.931430   3.6349   79.53 -0.2038  0.0062  0.2100  1198.2872  0.111765 -416.772556 -416.763817 -416.762873 -416.806320  31.404 -1542.407709 -1550.255964 -1558.552888 -1440.465735
128109  gdb_128110                 CNc1c(cno1)C#N       2.33271    1.540370    0.933680   3.7750   73.35 -0.2313 -0.0120  0.2192  1172.3738  0.101674 -432.879074 -432.870702 -432.869758 -432.912831  29.116 -1460.644542 -1467.833912 -1475.537840 -1365.075548
128110  gdb_128111              CNc1c(cn[nH]1)C=O       2.67457    1.296900    0.880080   6.5920   76.91 -0.2170 -0.0239  0.1931  1259.3062  0.125401 -434.094207 -434.085537 -434.084593 -434.127835  30.886 -1595.299815 -1604.079294 -1612.969214 -1486.278912
128111  gdb_128112                 CNc1c(cno1)C=O       2.79440    1.282200    0.884250   5.2141   74.15 -0.2298 -0.0344  0.1955  1241.5436  0.112077 -453.952235 -453.943582 -453.942637 -453.986238  29.977 -1518.482046 -1526.383640 -1534.679936 -1416.434023
128112  gdb_128113                 CNc1c(nno1)C=O       2.64376    1.223990    0.844900   6.9849   75.63 -0.2530 -0.0703  0.1828  1281.5972  0.096021 -469.963785 -469.956392 -469.955448 -469.995542  28.811 -1377.125604 -1384.928678 -1392.632606 -1280.045569
128113  gdb_128114                  CNc1c(nno1)CN       2.41075    1.313530    0.903620   4.5725   74.05 -0.2143 -0.0143  0.2000  1284.3351  0.135602 -451.294253 -451.284706 -451.283762 -451.329744  33.199 -1571.883690 -1581.000768 -1590.483684 -1457.038247
128114  gdb_128115                  CNc1c(onn1)CN       1.84796    1.813570    0.976790   2.7737   71.23 -0.2498 -0.0342  0.2156  1192.5580  0.136249 -451.284931 -451.275830 -451.274886 -451.319984  32.195 -1566.034051 -1575.430998 -1584.913914 -1450.913760
128115  gdb_128116               CNc1c(cn[nH]1)CO       1.88009    1.733260    0.944910   2.4932   75.94 -0.1915  0.0393  0.2307  1229.3378  0.149387 -435.272164 -435.263003 -435.262059 -435.306596  33.044 -1706.626815 -1716.875292 -1726.951204 -1584.739467
128116  gdb_128117                  CNc1c(cno1)CO       1.96396    1.707910    0.953150   2.8389   73.19 -0.2034  0.0138  0.2172  1206.4366  0.136451 -455.131248 -455.122344 -455.121399 -455.165276  31.903 -1630.471695 -1639.992889 -1649.475177 -1515.068397
128117  gdb_128118               CNc1c(nn[nH]1)CO       1.94848    1.723560    0.956430   4.7871   72.44 -0.2052  0.0185  0.2237  1201.7834  0.137299 -451.311357 -451.302471 -451.301527 -451.345267  32.051 -1582.616604 -1592.148465 -1601.631381 -1466.779070
128118  gdb_128119                  CNc1c(nno1)CO       1.97008    1.716290    0.955630   4.0084   70.72 -0.2160 -0.0133  0.2027  1188.3182  0.123247 -471.177557 -471.168378 -471.167434 -471.211936  32.114 -1510.926838 -1519.386287 -1528.276207 -1402.121170
128119  gdb_128120                 CNc1cn[nH]c1CO       2.59844    1.228340    0.864800   2.3330   76.07 -0.1928  0.0175  0.2104  1324.4235  0.149338 -435.266239 -435.257090 -435.256146 -435.300859  32.971 -1702.908824 -1713.164831 -1723.240743 -1581.139447
128120  gdb_128121               CNc1c([nH]nn1)CO       2.91041    1.195430    0.866770   5.3261   72.98 -0.1958  0.0092  0.2050  1304.1912  0.136890 -451.307121 -451.297964 -451.297020 -451.341968  32.162 -1579.958475 -1589.320282 -1598.803198 -1464.708917
128121  gdb_128122                    CNc1cnoc1CO       1.90824    1.704580    0.941560   2.9793   72.69 -0.2021 -0.0099  0.1922  1219.0707  0.136363 -455.119714 -455.110844 -455.109899 -455.153824  31.825 -1623.234006 -1632.776535 -1642.258824 -1507.882164
128122  gdb_128123                  CNc1c(onn1)CO       1.99835    1.690310    0.953870   3.5209   69.48 -0.2105 -0.0339  0.1766  1190.8138  0.123931 -471.165644 -471.156797 -471.155852 -471.199825  31.239 -1503.451323 -1512.119105 -1521.008397 -1394.521408
128123  gdb_128124             Cc1c(c([nH]n1)NC)N       3.13268    1.212610    0.898900   2.3081   80.51 -0.1846  0.0517  0.2363  1314.8603  0.160381 -415.401036 -415.391092 -415.390148 -415.436004  35.534 -1775.224216 -1785.869906 -1796.538814 -1646.935649
128124  gdb_128125                Cc1c(c(on1)NC)N       3.18513    1.224360    0.901370   4.5330   77.48 -0.1982  0.0258  0.2240  1295.4821  0.147038 -435.257460 -435.247604 -435.246660 -435.292406  34.836 -1697.399922 -1707.212281 -1717.288193 -1575.835114
128125  gdb_128126             CNc1c(c(n[nH]1)N)N       3.15509    1.226460    0.904840   2.5346   76.91 -0.1806  0.0590  0.2397  1277.7490  0.149703 -431.449530 -431.439789 -431.438845 -431.483985  35.342 -1657.050466 -1666.934360 -1677.010272 -1534.817361
128126  gdb_128127                CNc1c(c(no1)N)N       3.08804    1.255510    0.948200   2.7329   73.20 -0.2076  0.0138  0.2214  1233.2780  0.137093 -451.305400 -451.296140 -451.295196 -451.340214  33.598 -1578.878532 -1588.175706 -1597.658622 -1463.608267
128127  gdb_128128             CNc1c(c(n[nH]1)O)N       3.17189    1.231070    0.905980   2.0130   72.63 -0.1869  0.0544  0.2414  1253.3577  0.137474 -451.330783 -451.321342 -451.320397 -451.364975  34.079 -1594.806593 -1603.990188 -1613.472476 -1479.146017
128128  gdb_128129                CNc1c(c(no1)O)N       3.20892    1.247090    0.912100   2.3786   69.97 -0.1983  0.0320  0.2303  1232.6773  0.124846 -471.189409 -471.180369 -471.179424 -471.223239  32.651 -1518.364075 -1526.910747 -1535.800040 -1409.213904
128129  gdb_128130                  CNc1c(cnn1C)N       1.93073    1.873670    1.021540   2.9070   80.22 -0.1826  0.0317  0.2144  1188.2025  0.160544 -415.389010 -415.379269 -415.378325 -415.424066  34.690 -1767.677793 -1778.450867 -1789.119775 -1639.444446
128130  gdb_128131                  CNc1cnn(c1N)C       3.10953    1.242030    0.948550   2.3858   80.10 -0.1961  0.0411  0.2373  1272.4642  0.160843 -415.391996 -415.382397 -415.381452 -415.426856  34.343 -1769.551535 -1780.413715 -1791.081996 -1641.195196
128131  gdb_128132                CNc1c(n(nn1)C)N       3.14083    1.267470    0.969320   4.1175   76.39 -0.2078  0.0184  0.2262  1239.4143  0.148761 -431.434512 -431.425033 -431.424089 -431.469323  33.498 -1647.626536 -1657.674838 -1667.750750 -1525.616824
128132  gdb_128133                  CNc1c(nnn1C)N       2.09730    1.758200    1.016920   4.9136   76.22 -0.1988  0.0095  0.2083  1173.3457  0.148447 -431.430947 -431.421438 -431.420494 -431.465377  33.937 -1645.389466 -1655.418943 -1665.494855 -1523.140673
128133  gdb_128134             Cc1c(c([nH]n1)N)NC       1.89669    1.814980    0.989930   2.2775   79.30 -0.1944  0.0453  0.2397  1216.1041  0.160484 -415.399916 -415.390155 -415.389211 -415.434610  35.348 -1774.521406 -1785.281930 -1795.950838 -1646.060901
128134  gdb_128135               CNc1c([nH]nc1N)N       1.92897    1.823950    0.995170   1.6061   75.89 -0.1888  0.0520  0.2407  1186.1396  0.149831 -431.448964 -431.439408 -431.438464 -431.483043  35.106 -1656.695296 -1666.695279 -1676.771191 -1534.226247
128135  gdb_128136               CNc1c([nH]nc1O)N       2.01831    1.783770    1.001910   1.7908   71.79 -0.1986  0.0455  0.2441  1160.5662  0.137617 -451.329953 -451.320745 -451.319801 -451.363765  33.855 -1594.285761 -1603.615565 -1613.098481 -1478.386731
128136  gdb_128137                Cc1c(c(on1)N)NC       1.91656    1.808240    0.993050   3.5274   75.94 -0.2039  0.0218  0.2257  1199.9653  0.147463 -435.258488 -435.249009 -435.248065 -435.292907  34.316 -1698.045002 -1708.093931 -1718.169843 -1576.149496
128137  gdb_128138                  CNc1c(noc1N)N       2.00892    1.784450    1.002290   3.9679   72.42 -0.2025  0.0338  0.2362  1165.2227  0.137009 -451.308040 -451.298901 -451.297957 -451.341710  33.971 -1580.535156 -1589.908258 -1599.391174 -1464.547020
128138  gdb_128139                  CNc1c(onc1O)N       2.00338    1.803290    1.006520   2.4557   68.55 -0.2089  0.0270  0.2359  1144.6451  0.124867 -471.187840 -471.179028 -471.178084 -471.221409  32.488 -1517.379513 -1526.069258 -1534.959178 -1408.065563
128139  gdb_128140              CNc1c(nn[nH]1)C#C       2.27494    1.569150    0.938120   6.2443   79.00 -0.2061  0.0071  0.2133  1190.2208  0.112665 -412.948711 -412.940068 -412.939124 -412.982259  31.360 -1492.071447 -1499.979316 -1508.276240 -1389.633741
128140  gdb_128141              CNc1c(nn[nH]1)C#N       2.30653    1.562690    0.939000   7.8730   72.78 -0.2333 -0.0137  0.2196  1166.0316  0.102333 -429.054505 -429.046175 -429.045230 -429.087971  29.296 -1409.853963 -1417.069062 -1424.772362 -1313.742175
128141  gdb_128142               CNC1=C(N=NO1)C#C       2.24797    1.358360    0.851280   3.8507   79.94 -0.2254 -0.0685  0.1568  1274.8422  0.097849 -432.839923 -432.830146 -432.829202 -432.875337  33.224 -1436.076937 -1442.384657 -1450.088585 -1341.547726
128142  gdb_128143               CNC1=C(N=NO1)C#N       2.27214    1.360380    0.855520   1.7255   73.83 -0.2603 -0.0928  0.1675  1248.5504  0.087747 -448.942490 -448.933136 -448.932192 -448.977739  30.925 -1351.834481 -1357.518458 -1364.629390 -1263.579105
128143  gdb_128144                 CNc1cn[nH]c1NC       2.19362    1.440920    0.925260   2.7879   79.98 -0.1863  0.0462  0.2325  1293.7499  0.161240 -415.384060 -415.374592 -415.373648 -415.418975  33.918 -1764.571623 -1775.516008 -1786.184916 -1636.249798
128144  gdb_128145                    CNc1cnoc1NC       2.35801    1.365440    0.917370   3.7045   77.34 -0.1981  0.0188  0.2169  1291.3402  0.147990 -435.242126 -435.232767 -435.231823 -435.277081  33.001 -1687.777699 -1697.901930 -1707.977842 -1566.218538
128145  gdb_128146               CNc1c(nn[nH]1)NC       2.30211    1.422350    0.936150   4.6085   76.53 -0.1992  0.0204  0.2195  1268.2842  0.149140 -431.425639 -431.416347 -431.415403 -431.460456  32.942 -1642.058649 -1652.224294 -1662.300206 -1520.052701
128146  gdb_128147                CNC1=C(NC)N=NO1       2.38899    1.202460    0.839810   4.8218   79.05 -0.2219 -0.0551  0.1668  1361.5060  0.134009 -451.316043 -451.305640 -451.304696 -451.352500  34.920 -1585.557111 -1594.137041 -1603.619957 -1471.317842
128147  gdb_128148                CNc1cn[nH]c1C#C       2.23447    1.538600    0.920470   2.1362   84.34 -0.1903 -0.0108  0.1795  1223.6664  0.124998 -396.909957 -396.901188 -396.900244 -396.943540  32.226 -1616.357135 -1625.075118 -1633.965038 -1507.564017
128148  gdb_128149                CNc1cn[nH]c1C#N       2.26295    1.532140    0.921590   2.9034   77.99 -0.2126 -0.0323  0.1803  1199.3614  0.114882 -413.014523 -413.006145 -413.005201 -413.047881  30.023 -1533.369070 -1541.443228 -1549.740152 -1430.812136
128149  gdb_128150                CNc1cn[nH]c1C=O       2.78036    1.274400    0.880480   3.8696   79.13 -0.2103 -0.0520  0.1583  1260.8459  0.125637 -434.091721 -434.083180 -434.082235 -434.125225  30.593 -1593.739828 -1602.600255 -1611.489548 -1484.641113
128150  gdb_128151                 CNc1cn[nH]c1OC       2.08124    1.604320    0.951790   2.5856   75.60 -0.1878  0.0350  0.2228  1235.1220  0.148764 -435.255776 -435.246579 -435.245635 -435.290305  32.865 -1696.343197 -1706.569084 -1716.644996 -1574.516717
128151  gdb_128152              CNc1c([nH]nn1)C#C       2.40025    1.497190    0.930030   3.4247   80.96 -0.2012 -0.0261  0.1750  1199.4831  0.112953 -412.951768 -412.943142 -412.942198 -412.985308  31.199 -1493.989742 -1501.908279 -1510.205203 -1391.547016
128152  gdb_128153              CNc1c([nH]nn1)C#N       2.42492    1.492930    0.931030   1.1706   74.73 -0.2250 -0.0483  0.1767  1175.2779  0.102730 -429.054905 -429.046630 -429.045686 -429.088324  29.053 -1410.104967 -1417.354578 -1425.058506 -1313.963685
128153  gdb_128154              CNc1c([nH]nn1)C=O       2.97897    1.257100    0.890180   3.0902   75.53 -0.2233 -0.0641  0.1592  1235.7587  0.113542 -450.132996 -450.124526 -450.123582 -450.166601  29.637 -1471.036091 -1479.051891 -1487.348815 -1368.378128
128154  gdb_128155               CNc1c([nH]nn1)OC       2.17883    1.595980    0.965030   3.9698   72.20 -0.1993  0.0115  0.2108  1206.2336  0.136679 -451.296183 -451.287126 -451.286182 -451.330702  31.865 -1573.094782 -1582.519340 -1592.002256 -1457.639401
128155  gdb_128156             Cc1c(c([nH]n1)NC)O       3.18182    1.211780    0.901280   2.7180   76.91 -0.1863  0.0472  0.2336  1295.3621  0.147462 -435.275968 -435.266074 -435.265130 -435.311094  34.938 -1709.013859 -1718.802372 -1728.878284 -1587.562002
128156  gdb_128157             CNc1c(c(n[nH]1)N)O       3.21032    1.226290    0.906420   2.3608   73.19 -0.1836  0.0554  0.2390  1258.1487  0.136814 -451.325011 -451.315305 -451.314361 -451.359676  34.679 -1591.184611 -1600.201916 -1609.684832 -1475.820847
128157  gdb_128158             CNc1c(c(n[nH]1)O)O       3.14999    1.239340    0.932340   1.1061   68.82 -0.1901  0.0379  0.2280  1219.6247  0.124304 -471.204049 -471.194450 -471.193506 -471.239136  33.648 -1527.550806 -1535.746701 -1544.636621 -1419.189415
128158  gdb_128159                  CNc1c(cnn1C)O       1.97963    1.850100    1.021470   1.7157   76.05 -0.1954  0.0309  0.2263  1167.3356  0.148027 -435.267264 -435.257657 -435.256712 -435.302091  33.821 -1703.552021 -1713.520629 -1723.595913 -1581.912538
128159  gdb_128160                  CNc1cnn(c1O)C       3.18184    1.239200    0.948590   2.0142   76.02 -0.2070  0.0402  0.2472  1255.8668  0.148513 -435.271670 -435.262282 -435.261338 -435.306922  33.091 -1706.316825 -1716.422858 -1726.498770 -1584.944034
128160  gdb_128161                CNc1c(n(nn1)C)O       3.23167    1.259180    0.964140   3.1757   72.39 -0.2230  0.0155  0.2385  1226.6167  0.136492 -451.312392 -451.303225 -451.302281 -451.346883  32.232 -1583.266075 -1592.621607 -1602.104523 -1467.793124
128161  gdb_128162                  CNc1c(nnn1C)O       2.04505    1.816540    1.026900   3.4956   72.10 -0.2094  0.0072  0.2166  1148.2107  0.136457 -451.313152 -451.303939 -451.302995 -451.347543  32.498 -1583.742982 -1593.069648 -1602.552564 -1468.207280
128162  gdb_128163             Cc1c(c([nH]n1)O)NC       1.92643    1.805620    0.989690   2.1189   74.81 -0.2074  0.0459  0.2534  1195.2337  0.148354 -435.279534 -435.270192 -435.269247 -435.313751  33.912 -1711.251556 -1721.386454 -1731.461738 -1589.229293
128163  gdb_128164               CNc1c(n[nH]c1O)N       1.98677    1.806140    1.000440   2.2435   71.30 -0.1974  0.0568  0.2542  1160.0410  0.137682 -451.328565 -451.319419 -451.318475 -451.362223  33.727 -1593.414778 -1602.783488 -1612.266404 -1477.419112
128164  gdb_128165               CNc1c([nH]nc1O)O       1.99619    1.815750    1.003110   0.9971   67.35 -0.2092  0.0513  0.2606  1139.5702  0.125440 -471.209698 -471.200859 -471.199915 -471.243181  32.439 -1531.095605 -1539.768407 -1548.658327 -1421.727689
128165  gdb_128166               CNc1c(cn[nH]1)OC       2.31682    1.418770    0.928310   2.1763   76.22 -0.1905  0.0320  0.2225  1271.4714  0.148708 -435.256614 -435.247270 -435.246326 -435.292003  32.828 -1696.869050 -1707.002693 -1717.078605 -1575.582228
128166  gdb_128167                  CNc1c(cno1)OC       2.38499    1.412890    0.933630   3.5724   73.68 -0.1990  0.0131  0.2122  1251.7717  0.135205 -455.113482 -455.104226 -455.103282 -455.148443  32.137 -1619.323370 -1628.623681 -1638.106597 -1504.505538
128167  gdb_128168               CNc1c(nn[nH]1)OC       2.70658    1.312450    0.908890   4.1800   73.62 -0.1897  0.0151  0.2047  1271.7200  0.136536 -451.299978 -451.290731 -451.289787 -451.335388  32.056 -1575.476179 -1584.781510 -1594.264426 -1460.579908
128168  gdb_128169                  CNc1c(nno1)OC       2.59215    1.354760    0.926190   4.6477   71.47 -0.2053 -0.0147  0.1906  1243.5421  0.122297 -471.162609 -471.153175 -471.152231 -471.197910  32.146 -1501.546833 -1509.846267 -1518.736187 -1393.319729
128169  gdb_128170                    CNc1cnoc1OC       2.49409    1.367170    0.926610   3.0467   73.10 -0.1970  0.0098  0.2069  1260.4765  0.135513 -455.111838 -455.102634 -455.101690 -455.147325  31.811 -1618.291745 -1627.624687 -1637.107603 -1503.803983
128170  gdb_128171                CNC1=C(OC)ON=N1       2.41329    1.232710    0.858670   2.9896   74.73 -0.2305 -0.0602  0.1704  1323.7027  0.121209 -471.188694 -471.178464 -471.177519 -471.225136  33.876 -1517.915406 -1525.715342 -1534.604635 -1410.404289
128171  gdb_128172                   CNc1cnoc1C#C       2.25886    1.540250    0.926050   4.3291   81.33 -0.2056 -0.0356  0.1700  1205.4662  0.111892 -416.758410 -416.749867 -416.748922 -416.791968  30.979 -1533.530967 -1541.502214 -1549.798510 -1431.459726
128172  gdb_128173                   CNc1cnoc1C#N       2.28965    1.532580    0.926210   5.6201   74.79 -0.2304 -0.0579  0.1725  1182.3643  0.101642 -432.860435 -432.852240 -432.851296 -432.893797  28.909 -1448.948401 -1456.248841 -1463.952769 -1353.131542
128173  gdb_128174                   CNc1cnoc1C=O       2.74131    1.289960    0.884100   6.7064   75.78 -0.2281 -0.0688  0.1594  1244.4509  0.112106 -453.934258 -453.925786 -453.924842 -453.967883  29.751 -1507.201317 -1515.216489 -1523.513413 -1404.916095
128174  gdb_128175                 CNc1c(onn1)C#C       2.43159    1.498040    0.935830   4.4340   78.31 -0.2151 -0.0558  0.1593  1181.3064  0.099638 -432.804045 -432.795566 -432.794622 -432.837631  30.246 -1413.563169 -1420.685396 -1428.389324 -1317.886872
128175  gdb_128176                 CNc1c(onn1)C#N       2.45750    1.493450    0.936220   4.2177   71.85 -0.2408 -0.0790  0.1618  1158.0583  0.089272 -448.904404 -448.896229 -448.895285 -448.937909  28.243 -1327.935173 -1334.358983 -1341.469915 -1238.585422
128176  gdb_128177                 CNc1c(onn1)C=O       2.93354    1.272400    0.893880   5.6951   72.54 -0.2387 -0.0852  0.1535  1219.4299  0.099828 -469.979202 -469.970755 -469.969811 -470.012982  29.022 -1386.799910 -1393.941590 -1401.645518 -1290.989326
128177  gdb_128178                  CNc1cnn2c1CC2       3.91672    1.206840    0.941110   3.1202   81.62 -0.1829  0.0370  0.2199  1247.2308  0.150220 -398.097913 -398.089719 -398.088775 -398.131407  30.120 -1733.958597 -1744.814502 -1754.890414 -1611.738669
128178  gdb_128179                CNc1c2n(nn1)CC2       4.15041    1.214990    0.958930   4.7991   78.05 -0.1943  0.0159  0.2101  1216.1520  0.138169 -414.139164 -414.131130 -414.130186 -414.172177  29.313 -1611.239799 -1621.306926 -1630.789842 -1495.095413
128179  gdb_128180               CNC1=CC(=N)C=NN1       3.77340    1.150980    0.894310   5.4497   84.39 -0.1890 -0.0212  0.1678  1273.2304  0.138288 -414.188653 -414.180123 -414.179179 -414.222142  31.586 -1642.294592 -1652.050474 -1661.533390 -1526.448900
128180  gdb_128181               CNC1=CC(=N)C=NO1       3.92319    1.163090    0.904770   3.3011   81.57 -0.2055 -0.0427  0.1628  1246.5774  0.124816 -434.041235 -434.032809 -434.031864 -434.074677  30.680 -1562.059409 -1570.991999 -1579.881292 -1452.921788
128181  gdb_128182               CNC1=CC(=N)N=NN1       3.95465    1.150110    0.902710   7.1226   80.80 -0.2006 -0.0452  0.1555  1247.1906  0.125505 -430.215956 -430.207388 -430.206444 -430.249793  31.055 -1510.823299 -1519.666156 -1528.556076 -1401.573354
128182  gdb_128183               CNC1=CC(=N)N=NO1       1.85062    0.996060    0.677770   3.5579   72.81 -0.2409 -0.0150  0.2259  1587.8528  0.106228 -450.181830 -450.169713 -450.168769 -450.224252  36.483 -1501.679865 -1507.407140 -1515.704064 -1404.554650
128183  gdb_128184               CNC1=CC(=N)NN=C1       3.80157    1.130650    0.878340   3.8081   84.56 -0.1895 -0.0364  0.1532  1289.9501  0.138262 -414.195696 -414.187262 -414.186318 -414.228894  31.555 -1646.714138 -1656.530261 -1666.013177 -1530.685841
128184  gdb_128185               CNC1=CC(=N)NN=N1       4.01822    1.153990    0.902910   1.9897   81.51 -0.2030 -0.0567  0.1463  1247.6218  0.125770 -430.227469 -430.219024 -430.218080 -430.261036  30.751 -1518.047810 -1526.967850 -1535.857770 -1408.628438
128185  gdb_128186               CNC1=CC(=N)ON=C1       3.87672    1.128670    0.880700   5.8347   81.13 -0.2076 -0.0567  0.1509  1271.9419  0.124618 -434.044559 -434.036128 -434.035183 -434.078009  30.871 -1564.145249 -1573.074702 -1581.963994 -1455.012648
128186  gdb_128187               CNC1=CC(=N)ON=N1       4.06867    1.150980    0.904210   4.5879   78.38 -0.2192 -0.0812  0.1380  1232.4255  0.111877 -450.081555 -450.073055 -450.072110 -450.115348  30.401 -1438.756400 -1446.753375 -1455.049671 -1336.216410
128187  gdb_128188              CNc1cc(n[nH]1)C#C       4.44230    0.959590    0.793970   4.2472   82.68 -0.2045  0.0036  0.2081  1391.0633  0.124873 -396.909774 -396.901059 -396.900115 -396.943220  32.228 -1616.242301 -1624.994169 -1633.884089 -1507.363214
128188  gdb_128189              CNc1cc(n[nH]1)C#N       4.46857    0.959880    0.794940   7.9419   76.38 -0.2241 -0.0196  0.2045  1361.5313  0.114745 -413.016002 -413.007695 -413.006751 -413.049225  29.996 -1534.297156 -1542.415867 -1550.712791 -1431.655508
128189  gdb_128190                 CNc1cc(no1)C#C       7.11426    0.875450    0.785330   4.1819   80.04 -0.2130 -0.0183  0.1947  1398.9677  0.111761 -416.765432 -416.756809 -416.755865 -416.798920  31.240 -1537.937335 -1545.858381 -1554.155305 -1435.822168
128190  gdb_128191                 CNc1cc(no1)C#N       7.13823    0.876100    0.785500   7.2450   73.93 -0.2318 -0.0427  0.1891  1369.1513  0.101365 -432.868649 -432.860343 -432.859399 -432.902008  29.251 -1454.102760 -1461.333547 -1469.037475 -1358.284019
128191  gdb_128192              CNc1cc(=O)cn[nH]1       3.83625    1.144890    0.889800   7.3500   77.77 -0.2118 -0.0262  0.1856  1253.3755  0.126064 -434.088860 -434.080523 -434.079579 -434.122010  30.682 -1591.944525 -1600.932964 -1609.822884 -1482.623672
128192  gdb_128193                 CNc1cc(=O)cno1       3.95072    1.160210    0.902650   5.4092   75.05 -0.2264 -0.0486  0.1777  1225.3142  0.112308 -453.940090 -453.931701 -453.930757 -453.973613  29.973 -1510.860949 -1518.928205 -1527.225129 -1408.511721
128193  gdb_128194              CNc1cc(=O)nn[nH]1       3.98566    1.145830    0.897190   9.2167   74.26 -0.2210 -0.0493  0.1717  1229.3748  0.112978 -450.114160 -450.105716 -450.104772 -450.147706  30.337 -1459.216331 -1467.248446 -1475.545370 -1356.521346
128194  gdb_128195               CNC1=CC(=O)N=NO1       1.69896    1.011750    0.654250   4.4737   66.30 -0.2485 -0.0458  0.2027  1606.8493  0.094427 -470.082415 -470.070349 -470.069405 -470.126516  35.320 -1451.566996 -1456.437721 -1464.141649 -1362.232933
128195  gdb_128196              CNc1cc(=O)[nH]nc1       3.87704    1.125460    0.877650   5.4642   78.32 -0.2150 -0.0426  0.1724  1267.1065  0.126299 -434.105401 -434.097115 -434.096171 -434.138716  30.356 -1602.324151 -1611.344593 -1620.234513 -1493.106837
128196  gdb_128197               CNC1=CC(=O)NN=N1       4.08585    1.151880    0.903900   3.8477   75.09 -0.2261 -0.0626  0.1636  1223.0475  0.113802 -450.136487 -450.128197 -450.127253 -450.170151  29.571 -1473.226725 -1481.355476 -1489.652400 -1370.605785
128197  gdb_128198                 CNc1cc(=O)onc1       3.91608    1.126730    0.879850   7.9386   74.81 -0.2318 -0.0642  0.1676  1250.2561  0.112452 -453.949404 -453.941042 -453.940098 -453.983185  29.932 -1516.705568 -1524.789767 -1533.086691 -1414.518238
128198  gdb_128199               CNC1=CC(=O)ON=N1       4.11510    1.152570    0.905780   6.7074   71.90 -0.2424 -0.0875  0.1549  1207.7649  0.099794 -469.985435 -469.977049 -469.976105 -470.019520  29.370 -1390.711174 -1397.891132 -1405.595060 -1295.091980
128199  gdb_128200                Cc1cc(n(n1)C)NC       2.52144    1.319490    0.881670   3.1707   84.77 -0.1931  0.0463  0.2394  1352.4054  0.171134 -399.352736 -399.342805 -399.341860 -399.387788  35.337 -1893.519703 -1905.062731 -1916.324007 -1758.906472
128200  gdb_128201              CNc1cc(n[nH]1)C=O       5.09649    0.895760    0.766360   6.9294   76.32 -0.2158 -0.0396  0.1762  1422.3567  0.125321 -434.086384 -434.077824 -434.076880 -434.119977  30.667 -1590.390813 -1599.239317 -1608.129237 -1481.347946
128201  gdb_128202                 CNc1cc(no1)C=O       5.85908    0.892770    0.780270   4.7914   72.94 -0.2216 -0.0582  0.1635  1393.4014  0.112158 -453.945477 -453.936936 -453.935991 -453.979227  29.925 -1514.241340 -1522.213215 -1530.509511 -1412.034557
128202  gdb_128203               CNc1cc(n[nH]1)CO       3.43700    0.965120    0.784970   4.3250   76.30 -0.2018  0.0323  0.2341  1446.4611  0.148841 -435.272391 -435.263043 -435.262098 -435.307419  33.536 -1706.769259 -1716.900392 -1726.975677 -1585.255906
128203  gdb_128204                  CNc1cc(no1)CO       5.31194    0.855240    0.763390   3.5838   73.92 -0.2081  0.0125  0.2207  1475.0640  0.135789 -455.130668 -455.121452 -455.120507 -455.165541  32.541 -1630.107740 -1639.433151 -1648.915439 -1515.234687
128204  gdb_128205                  CNc1cc(nn1C)N       2.53632    1.337520    0.887810   3.1285   81.22 -0.1809  0.0508  0.2317  1312.6063  0.160612 -415.400907 -415.391281 -415.390337 -415.435363  34.990 -1775.143267 -1785.988505 -1796.657413 -1646.533415
128205  gdb_128206               CNc1cc(n[nH]1)NC       3.35014    1.019810    0.796210   2.8953   80.68 -0.1764  0.0501  0.2265  1445.7449  0.160739 -415.393649 -415.383988 -415.383044 -415.428440  34.752 -1770.588807 -1781.412082 -1792.080990 -1642.189170
128206  gdb_128207                  CNc1cc(on1)NC       5.30031    0.887050    0.772970   3.3879   78.47 -0.1945  0.0349  0.2294  1483.2813  0.147925 -435.253942 -435.244492 -435.243548 -435.288693  33.540 -1695.192346 -1705.259473 -1715.335385 -1573.505173
128207  gdb_128208                  CNc1cc(nn1C)O       2.55195    1.339860    0.889610   3.2359   76.68 -0.1923  0.0454  0.2378  1286.5036  0.148357 -435.281621 -435.272326 -435.271381 -435.315803  33.726 -1712.561167 -1722.725558 -1732.800843 -1590.516942
128208  gdb_128209               CNc1cc(n[nH]1)OC       5.12742    0.900740    0.774580   2.9111   76.87 -0.1940  0.0464  0.2404  1468.7373  0.148410 -435.270895 -435.261549 -435.260604 -435.305151  33.477 -1705.830506 -1715.962894 -1726.038178 -1583.832716
128209  gdb_128210                  CNc1cc(no1)OC       6.37707    0.874810    0.778840   2.6876   74.34 -0.2045  0.0318  0.2363  1453.2836  0.135606 -455.129885 -455.120771 -455.119827 -455.164094  32.241 -1629.616400 -1639.005817 -1648.488733 -1514.326682
128210  gdb_128211                   CNc1ccnn1C=O       2.13003    1.727790    1.013050   5.7570   74.90 -0.2346 -0.0414  0.1932  1141.3081  0.125644 -434.087993 -434.079729 -434.078785 -434.121276  29.649 -1591.400475 -1600.434722 -1609.324642 -1482.163080
128211  gdb_128212                 CNC1=CC=NNC1=N       2.78666    1.487870    0.975930   1.6642   83.77 -0.1879 -0.0200  0.1679  1172.7974  0.138805 -414.209650 -414.201365 -414.200421 -414.242699  31.052 -1655.470398 -1665.380021 -1674.862937 -1539.348603
128212  gdb_128213                CNc1ccn[nH]c1=O       2.81189    1.488550    0.979300   3.2230   78.27 -0.2043 -0.0294  0.1749  1153.6938  0.126917 -434.115910 -434.107809 -434.106864 -434.148943  29.767 -1608.918643 -1618.055174 -1626.944467 -1499.524372
128213  gdb_128214                 CNC1=CC=NOC1=N       3.26311    1.412640    0.991910   4.3977   81.09 -0.2028 -0.0456  0.1572  1142.6508  0.124910 -434.046970 -434.038483 -434.037539 -434.081055  30.683 -1565.658173 -1574.552485 -1583.442405 -1456.924041
128214  gdb_128215                   CNc1ccnoc1=O       3.32562    1.429050    1.005790   5.9856   75.69 -0.2187 -0.0574  0.1614  1115.5727  0.112724 -453.949428 -453.941095 -453.940151 -453.983353  29.704 -1516.720628 -1524.823025 -1533.119949 -1414.623659
128215  gdb_128216                Cc1c(cn(n1)C)NC       2.36950    1.350610    0.876320   2.1764   85.39 -0.1816  0.0361  0.2177  1358.5007  0.171017 -399.348092 -399.338123 -399.337179 -399.383353  35.361 -1890.605551 -1902.124734 -1913.386638 -1756.123470
128216  gdb_128217                  CNc1cn(nc1N)C       2.44962    1.348770    0.883200   1.5661   81.95 -0.1734  0.0407  0.2141  1325.4707  0.160657 -415.396206 -415.386567 -415.385623 -415.430931  34.733 -1772.193348 -1783.030428 -1793.699336 -1643.752295
128217  gdb_128218                  CNc1cn(nc1O)C       2.47503    1.345910    0.885010   1.7779   77.86 -0.1758  0.0361  0.2118  1305.8773  0.148085 -435.275142 -435.265717 -435.264773 -435.309583  33.900 -1708.495536 -1718.578351 -1728.654263 -1586.613836
128218  gdb_128219                 CNc1cnn(c1)C=O       6.65671    0.861580    0.769740   5.7333   78.71 -0.2085 -0.0406  0.1679  1424.8927  0.125238 -434.087554 -434.079152 -434.078208 -434.121022  30.158 -1591.124998 -1600.072649 -1608.962569 -1482.003693
128219  gdb_128220                 CNc1cn(nn1)C=O       5.45534    0.927430    0.798770   5.9631   73.83 -0.2199 -0.0621  0.1579  1363.0635  0.112723 -450.126406 -450.118058 -450.117114 -450.159798  29.496 -1466.900806 -1474.993162 -1483.290086 -1364.109185
128220  gdb_128221                  Cc1ncc(nn1)NC       5.11819    1.032950    0.869850   3.5635   82.19 -0.2204 -0.0554  0.1650  1328.6979  0.136155 -414.208869 -414.199995 -414.199051 -414.243027  31.507 -1654.980314 -1664.520333 -1674.003249 -1539.554426
128221  gdb_128222                  CNc1cnc(nn1)N       5.15184    1.049220    0.881030   2.2760   79.31 -0.1995 -0.0531  0.1464  1281.3534  0.125973 -430.265797 -430.257466 -430.256522 -430.298819  30.987 -1542.098975 -1551.090551 -1559.980471 -1432.337611
128222  gdb_128223                  CNc1cnc(nn1)O       5.21162    1.048920    0.880270   4.5675   73.89 -0.2162 -0.0640  0.1521  1257.4329  0.113744 -450.142497 -450.134494 -450.133550 -450.175349  29.406 -1476.998054 -1485.306900 -1493.603824 -1373.867577
128223  gdb_128224                   CNc1cnnn1C=O       2.73590    1.384670    0.926190   7.0251   71.87 -0.2355 -0.0596  0.1759  1194.0981  0.112815 -450.122499 -450.114162 -450.113218 -450.155863  29.438 -1464.449129 -1472.548387 -1480.845311 -1361.639937
128224  gdb_128225                 CNC1=CN=NNC1=N       2.76396    1.515750    0.984980   2.8667   80.41 -0.2054 -0.0387  0.1666  1147.4534  0.126262 -430.233770 -430.225543 -430.224599 -430.266838  30.360 -1522.001744 -1531.058582 -1539.948502 -1412.269245
128225  gdb_128226                CNc1cnn[nH]c1=O       2.78826    1.515140    0.987790   3.4462   74.98 -0.2211 -0.0482  0.1728  1129.0164  0.114299 -450.138418 -450.130367 -450.129423 -450.171453  29.127 -1474.438445 -1482.717171 -1491.014095 -1371.422802
128226  gdb_128227                 CNC1=CN=NOC1=N       2.70174    1.523310    0.980110   4.7635   77.98 -0.2338 -0.0651  0.1686  1136.6296  0.111913 -450.095186 -450.086631 -450.085687 -450.128689  30.593 -1447.309975 -1455.272437 -1463.569361 -1344.588007
128227  gdb_128228                   CNc1cnnoc1=O       2.65843    1.532430    0.978080   6.4577   73.29 -0.2505 -0.0760  0.1746  1122.0754  0.099517 -469.994788 -469.986275 -469.985331 -470.028358  29.811 -1396.580265 -1403.680530 -1411.384458 -1300.637904
128228  gdb_128229                CNc1c[nH]nc1C#C       2.16090    1.611220    0.932180   3.0606   82.18 -0.1921 -0.0012  0.1909  1210.5556  0.124950 -396.908049 -396.899373 -396.898429 -396.941425  32.211 -1615.159848 -1623.936189 -1632.826109 -1506.236836
128229  gdb_128230                CNc1c[nH]nc1C#N       2.19618    1.598500    0.933250   6.3389   76.04 -0.2120 -0.0235  0.1885  1187.0050  0.114884 -413.014010 -413.005748 -413.004804 -413.047173  29.934 -1533.047158 -1541.194107 -1549.491031 -1430.367860
128230  gdb_128231                CNc1c[nH]nc1C=O       2.64328    1.306500    0.880750   6.0366   76.59 -0.2094 -0.0415  0.1679  1259.8138  0.125413 -434.082606 -434.074103 -434.073159 -434.116036  30.662 -1588.020084 -1596.904356 -1605.794276 -1478.874933
128231  gdb_128232                 CNc1c[nH]nc1CO       1.90311    1.712540    0.948220   2.6285   75.71 -0.1868  0.0253  0.2122  1228.4959  0.149463 -435.271428 -435.262447 -435.261503 -435.305194  33.103 -1706.164968 -1716.526397 -1726.602309 -1583.859699
128232  gdb_128233                 CNc1c[nH]nc1NC       2.19840    1.451220    0.930380   1.3142   79.27 -0.1871  0.0389  0.2259  1286.6496  0.160892 -415.385554 -415.375962 -415.375018 -415.420838  34.325 -1765.509122 -1776.375695 -1787.044603 -1637.418847
128233  gdb_128234                 CNc1c[nH]nc1OC       2.65494    1.313470    0.892650   1.5305   76.35 -0.1771  0.0411  0.2182  1299.7035  0.148221 -435.264920 -435.255396 -435.254452 -435.299644  33.600 -1702.081139 -1712.101831 -1722.177743 -1580.377024
128234  gdb_128235                 CNC1=CNN=CC1=N       2.73724    1.494110    0.973050   3.2374   85.44 -0.1767 -0.0175  0.1591  1174.9451  0.138548 -414.195482 -414.187092 -414.186148 -414.228698  31.379 -1646.579851 -1656.423585 -1665.906501 -1530.562849
128235  gdb_128236                CNc1c[nH]ncc1=O       2.76035    1.493890    0.975920   5.0792   79.56 -0.1932 -0.0294  0.1638  1156.0023  0.126423 -434.093878 -434.085668 -434.084724 -434.127060  30.216 -1595.093365 -1604.161498 -1613.051418 -1485.792592
128236  gdb_128237                 CNC1=CNN=NC1=N       3.16724    1.428610    1.006280   5.3841   81.55 -0.1940 -0.0376  0.1565  1133.0987  0.126330 -430.211911 -430.203718 -430.202773 -430.245012  30.407 -1508.285025 -1517.363198 -1526.252490 -1398.573234
128237  gdb_128238                CNc1c[nH]nnc1=O       3.24447    1.435220    1.012500   7.2391   76.00 -0.2095 -0.0460  0.1635  1111.0168  0.113888 -450.109102 -450.101008 -450.100064 -450.142255  29.491 -1456.042391 -1464.294134 -1472.591058 -1353.100794
128238  gdb_128239                   CNc1conc1C#C       2.17475    1.600030    0.929930   4.2142   77.39 -0.2126 -0.0321  0.1804  1197.9816  0.111911 -416.755702 -416.747253 -416.746308 -416.788988  30.979 -1531.831673 -1539.861905 -1548.158202 -1429.589749
128239  gdb_128240                   CNc1conc1C#N       2.20906    1.587980    0.931230   5.5026   71.63 -0.2316 -0.0569  0.1746  1174.7176  0.101543 -432.857858 -432.849740 -432.848796 -432.890985  28.976 -1447.331311 -1454.680069 -1462.383997 -1351.366987
128240  gdb_128241                   CNc1conc1C=O       1.99876    1.813600    0.958900   2.9561   72.11 -0.2155 -0.0698  0.1456  1156.5142  0.112447 -453.939408 -453.931127 -453.930183 -453.972613  29.605 -1510.432988 -1518.568015 -1526.864939 -1407.884212
128241  gdb_128242                    CNc1conc1CO       1.90478    1.711750    0.947320   2.8832   71.53 -0.2062 -0.0049  0.2013  1214.2997  0.136503 -455.122249 -455.113513 -455.112569 -455.155909  31.867 -1624.824741 -1634.451357 -1643.934273 -1509.190520
128242  gdb_128243                    CNc1conc1NC       2.21107    1.436400    0.925830   3.8118   75.38 -0.2141  0.0108  0.2248  1277.6580  0.147974 -435.238480 -435.229114 -435.228169 -435.274144  33.103 -1685.489802 -1695.609639 -1705.684924 -1564.375544
128243  gdb_128244                    CNc1conc1OC       2.66100    1.312980    0.891960   2.9574   72.36 -0.2017  0.0133  0.2150  1285.9292  0.135829 -455.117428 -455.108474 -455.107530 -455.151486  31.947 -1621.799521 -1631.289339 -1640.772255 -1506.415048
128244  gdb_128245                 CNC1=CON=CC1=N       2.72155    1.498040    0.973240   2.1133   80.45 -0.2008 -0.0483  0.1525  1160.6320  0.125190 -434.037598 -434.029397 -434.028453 -434.070573  30.385 -1559.777158 -1568.850939 -1577.740859 -1450.346491
128245  gdb_128246                   CNc1concc1=O       2.74626    1.495590    0.975340   3.4862   74.90 -0.2153 -0.0621  0.1532  1142.6813  0.112795 -453.932936 -453.924833 -453.923889 -453.965936  29.481 -1506.371750 -1514.618473 -1522.915397 -1403.694335
128246  gdb_128247                 CNC1=CON=NC1=N       2.80840    1.501600    0.985160   3.7925   77.78 -0.2102 -0.0681  0.1421  1133.9677  0.112099 -450.072946 -450.064623 -450.063679 -450.106230  30.257 -1433.354175 -1441.462219 -1449.759143 -1330.494783
128247  gdb_128248                   CNc1connc1=O       2.81921    1.504940    0.988010   5.4146   72.37 -0.2245 -0.0820  0.1425  1115.8938  0.099367 -469.966407 -469.958128 -469.957184 -469.999708  29.624 -1378.770932 -1386.018034 -1393.721962 -1282.659771
128248  gdb_128249        CNC1=[NH+]C(=N)C=N[N-]1       3.83425    1.202420    0.921260   3.8166   79.56 -0.2176 -0.0411  0.1765  1226.0384  0.126235 -430.255385 -430.247024 -430.246080 -430.288496  30.633 -1535.565351 -1544.538102 -1553.428022 -1425.859835
128249  gdb_128250               CNC1=NC(=N)C=NO1       3.90066    1.225900    0.938540   3.3055   75.70 -0.2333 -0.0534  0.1798  1195.4319  0.113209 -450.108601 -450.100211 -450.099267 -450.142604  29.559 -1455.728009 -1463.794009 -1472.090933 -1353.319795
128250  gdb_128251               CNC1=NC(=N)N=NN1       3.14477    1.371840    0.971000   6.5294   74.44 -0.2349 -0.0578  0.1771  1157.6928  0.113934 -446.282816 -446.274440 -446.273496 -446.316369  29.953 -1404.174379 -1412.248538 -1420.545462 -1301.123596
128251  gdb_128252               CNC1=NC(=N)N=NO1       1.93490    0.967390    0.665650   2.4297   67.81 -0.2579 -0.0157  0.2422  1591.6503  0.095112 -466.264222 -466.252249 -466.251305 -466.307108  35.444 -1404.777415 -1409.705871 -1417.409799 -1314.320738
128252  gdb_128253               CNC1=NC(=N)NN=N1       3.97050    1.213360    0.934830   2.6262   77.04 -0.2270 -0.0706  0.1564  1199.1374  0.114390 -446.289312 -446.281045 -446.280101 -446.323202  29.367 -1408.250678 -1416.393235 -1424.690159 -1305.411365
128253  gdb_128254               CNC1=NC(=N)ON=C1       3.05996    1.363640    0.948850   6.0712   75.08 -0.2317 -0.0672  0.1644  1176.5339  0.112586 -450.108939 -450.100356 -450.099412 -450.143673  30.084 -1455.940107 -1463.884998 -1472.181922 -1353.990602
128254  gdb_128255               CNC1=NC(=N)ON=N1       4.03496    1.210750    0.936800   4.6474   73.51 -0.2429 -0.0944  0.1485  1183.1444  0.100520 -466.143235 -466.134931 -466.133986 -466.177302  29.021 -1328.856984 -1336.087770 -1343.791071 -1232.866305
128255  gdb_128256              CNc1[nH]nc(n1)C#C       6.65418    0.904580    0.803610   4.5151   78.44 -0.2162 -0.0041  0.2120  1373.0182  0.113341 -412.977021 -412.968431 -412.967486 -413.010384  31.080 -1509.836227 -1517.777354 -1526.073650 -1407.282431
128256  gdb_128257                 CNc1nc(no1)C#C       7.06411    0.910940    0.811990   3.3947   74.71 -0.2354 -0.0279  0.2075  1347.4467  0.100382 -432.835122 -432.826630 -432.825686 -432.868668  29.982 -1433.064266 -1440.178336 -1447.882264 -1337.362869
128257  gdb_128258                 CNc1nc(no1)C#N       7.09408    0.911290    0.812150   7.1024   68.68 -0.2574 -0.0539  0.2036  1318.8134  0.089922 -448.936067 -448.927879 -448.926934 -448.969600  28.010 -1347.803991 -1354.219643 -1361.329947 -1258.471810
128258  gdb_128259                 CNc1nc(=O)cno1       3.91581    1.226120    0.939270   5.0643   69.25 -0.2474 -0.0616  0.1858  1172.8178  0.100836 -470.009421 -470.001119 -470.000175 -470.043709  28.691 -1405.762605 -1412.995273 -1420.699201 -1310.270795
128259  gdb_128260               CNC1=NC(=O)N=NO1       1.88371    0.963530    0.660440   3.8937   62.17 -0.2690 -0.0100  0.2590  1587.1971  0.084359 -486.174325 -486.162674 -486.161730 -486.217856  33.400 -1360.637177 -1364.879138 -1371.990070 -1277.322807
128260  gdb_128261              CNc1cn[nH]c(=O)n1       3.01777    1.377900    0.951570   5.6602   73.07 -0.2433 -0.0540  0.1893  1168.1705  0.114430 -450.170077 -450.161737 -450.160793 -450.204153  29.441 -1494.304752 -1502.402128 -1510.699052 -1391.942346
128261  gdb_128262              CNc1nc(=O)[nH]nn1       4.01956    1.213060    0.937350   3.8742   70.69 -0.2491 -0.0781  0.1711  1174.7158  0.102603 -466.200002 -466.192004 -466.191059 -466.233549  28.051 -1364.478787 -1371.901591 -1379.604892 -1268.161804
128262  gdb_128263                 CNc1cnoc(=O)n1       3.06743    1.370090    0.952690   7.8269   69.13 -0.2617 -0.0759  0.1859  1153.5838  0.100779 -470.014302 -470.006055 -470.005110 -470.048162  28.869 -1408.825476 -1416.092658 -1423.795958 -1313.065093
128263  gdb_128264                 CNc1nc(=O)onn1       4.05144    1.214110    0.939710   6.5146   67.21 -0.2688 -0.1022  0.1666  1159.1824  0.088665 -486.048449 -486.040413 -486.039468 -486.081989  27.851 -1281.648854 -1288.159260 -1295.269565 -1192.065042
128264  gdb_128265                Cc1nc(n(n1)C)NC       3.11519    1.242700    0.941460   2.9222   79.58 -0.2169  0.0302  0.2471  1288.4436  0.160353 -415.421192 -415.411582 -415.410637 -415.455925  33.719 -1787.872287 -1798.727566 -1809.395846 -1659.436255
128265  gdb_128266                 CNc1nc(no1)C=O       7.03187    0.883760    0.789630   6.1813   67.60 -0.2471 -0.0702  0.1769  1367.5915  0.100525 -470.010558 -470.002071 -470.001127 -470.044451  28.846 -1406.476082 -1413.592662 -1421.296590 -1310.736407
128266  gdb_128267               CNc1[nH]nc(n1)CO       4.57395    0.932100    0.799270   5.5901   71.79 -0.2193  0.0307  0.2500  1414.1359  0.137529 -451.344113 -451.334982 -451.334038 -451.378648  32.300 -1603.171288 -1612.549410 -1622.032326 -1487.725948
128267  gdb_128268                  CNc1nc(no1)CO       4.88380    0.926910    0.804810   4.5331   68.78 -0.2376  0.0049  0.2425  1394.9020  0.124542 -471.204208 -471.195192 -471.194248 -471.238816  31.258 -1527.650580 -1536.212313 -1545.102233 -1418.988612
128268  gdb_128269                  CNc1nc(nn1C)N       2.41770    1.457860    0.921930   3.1304   76.55 -0.1870  0.0447  0.2317  1260.0398  0.149428 -431.475387 -431.465903 -431.464959 -431.509769  33.854 -1673.275966 -1683.321130 -1693.397042 -1550.997053
128269  gdb_128270               CNc1[nH]nc(n1)NC       6.36407    0.870270    0.777050   2.7693   76.83 -0.1855  0.0541  0.2396  1478.8657  0.149433 -431.469542 -431.460011 -431.459067 -431.504038  33.643 -1669.608176 -1679.623847 -1689.699759 -1547.400798
128270  gdb_128271                  CNc1nc(on1)NC       6.54152    0.880750    0.785910   2.4091   73.70 -0.2083  0.0329  0.2412  1451.7354  0.136731 -451.332231 -451.322931 -451.321986 -451.366691  32.426 -1595.715226 -1604.987299 -1614.469588 -1480.222822
128271  gdb_128272                  CNc1nc(nn1C)O       2.41969    1.463720    0.923680   4.3791   71.96 -0.2010  0.0379  0.2389  1235.3590  0.137057 -451.353414 -451.344197 -451.343253 -451.387660  32.586 -1609.007750 -1618.331906 -1627.814822 -1493.381059
128272  gdb_128273               CNc1[nH]nc(n1)OC       6.46222    0.890310    0.793440   3.8286   72.44 -0.2045  0.0470  0.2515  1432.2284  0.137135 -451.342785 -451.333608 -451.332664 -451.376931  32.191 -1602.337956 -1611.687213 -1621.170129 -1486.648515
128273  gdb_128274                  CNc1nc(no1)OC       6.63675    0.902650    0.803640   2.2806   69.41 -0.2257  0.0240  0.2497  1403.6891  0.124480 -471.203765 -471.194843 -471.193899 -471.237871  30.874 -1527.372594 -1535.993312 -1544.883232 -1418.395616
128274  gdb_128275                  Cc1cnc(nn1)NC       4.94442    1.061350    0.883530   2.1832   82.12 -0.2187 -0.0529  0.1657  1312.7611  0.136177 -414.215665 -414.206587 -414.205642 -414.250576  31.565 -1659.244865 -1668.656873 -1678.139161 -1544.291491
128275  gdb_128276                  CNc1ncc(nn1)N       5.02122    1.071950    0.889870   2.3435   79.42 -0.2003 -0.0520  0.1483  1271.1168  0.125784 -430.267227 -430.258715 -430.257771 -430.300478  31.153 -1542.996313 -1551.874310 -1560.764230 -1433.378648
128276  gdb_128277                  CNc1ncc(nn1)O       5.05633    1.074500    0.891640   1.4379   74.06 -0.2138 -0.0602  0.1536  1243.7622  0.113612 -450.148700 -450.140527 -450.139583 -450.181788  29.672 -1480.890492 -1489.092662 -1497.389586 -1377.908108
128277  gdb_128278                   CNc1ncnn1C=O       2.87821    1.369430    0.934190   4.9954   71.45 -0.2382 -0.0471  0.1911  1186.5411  0.113836 -450.159596 -450.151227 -450.150283 -450.193086  29.124 -1487.727830 -1495.807008 -1504.103932 -1384.997704
128278  gdb_128279                 CNC1=NC=NNC1=N       2.78519    1.562860    1.007390   1.4201   78.69 -0.2056 -0.0317  0.1739  1129.6387  0.127211 -430.270179 -430.261864 -430.260920 -430.305367  29.959 -1544.848719 -1553.850336 -1562.740256 -1436.446540
128279  gdb_128280              CNc1c(=O)[nH]ncn1       2.80491    1.563290    1.010140   1.9043   73.29 -0.2228 -0.0427  0.1802  1111.1423  0.115357 -450.174423 -450.166345 -450.165400 -450.208553  28.705 -1497.031906 -1505.293690 -1513.589986 -1394.703386
128280  gdb_128281                 CNC1=NC=NOC1=N       2.83601    1.552140    1.009450   3.2763   74.55 -0.2340 -0.0557  0.1783  1114.1558  0.113721 -450.119601 -450.111381 -450.110437 -450.153666  29.180 -1462.630608 -1470.803285 -1479.100209 -1360.261299
128281  gdb_128282                 CNc1c(=O)oncn1       2.85409    1.557050    1.013820   4.6403   69.33 -0.2494 -0.0694  0.1800  1095.0228  0.101581 -470.017732 -470.009700 -470.008756 -470.051444  28.190 -1410.977832 -1418.379928 -1426.083856 -1315.124577
128282  gdb_128283              CNC1=NN(C)C(=N)O1       3.59253    1.178160    0.908500   3.3604   74.73 -0.1870  0.0392  0.2262  1276.3995  0.136173 -451.333645 -451.324310 -451.323366 -451.368536  32.517 -1596.602524 -1605.852634 -1615.335550 -1481.380577
128283  gdb_128284            CNc1[nH]c(=O)n(n1)C       3.56547    1.157220    0.884410   4.0292   72.62 -0.1951  0.0461  0.2412  1287.8986  0.137004 -451.368670 -451.359456 -451.358512 -451.402839  32.592 -1618.581027 -1627.907066 -1637.389982 -1502.906018
128284  gdb_128285               CNc1nn(c(=O)o1)C       3.65866    1.177860    0.907940   3.7123   69.58 -0.2064  0.0362  0.2426  1257.6463  0.124644 -471.244510 -471.235531 -471.234587 -471.278750  31.127 -1552.940448 -1561.525399 -1570.415319 -1444.047556
128285  gdb_128286                  Cc1cc(nn1C)NC       3.43874    1.089410    0.848010   1.7949   85.40 -0.1818  0.0355  0.2174  1405.0392  0.171201 -399.354255 -399.344257 -399.343313 -399.389675  35.282 -1894.472889 -1905.973874 -1917.235778 -1760.090581
128286  gdb_128287                  Cc1nc(nn1C)NC       3.46852    1.144950    0.877540   2.0275   80.55 -0.1932  0.0264  0.2196  1349.7385  0.159916 -415.425881 -415.416030 -415.415086 -415.461147  34.175 -1790.814677 -1801.518726 -1812.187634 -1662.713107
128287  gdb_128288                CNc1cc(n(n1)C)N       3.54800    1.092470    0.853060   2.7786   81.70 -0.1773  0.0474  0.2248  1370.7568  0.160473 -415.400472 -415.390726 -415.389781 -415.435201  35.012 -1774.870301 -1785.640238 -1796.308518 -1646.431759
128288  gdb_128289                CNc1nc(n(n1)C)N       3.53484    1.152980    0.885730   2.7256   77.09 -0.1844  0.0409  0.2253  1314.9711  0.149432 -431.475107 -431.465593 -431.464649 -431.509615  33.715 -1673.100264 -1683.126603 -1693.202515 -1550.900416
128289  gdb_128290                CNc1cc(n(n1)C)O       3.59185    1.094280    0.855090   2.2117   77.42 -0.1818  0.0525  0.2343  1346.7874  0.147746 -435.279405 -435.269677 -435.268733 -435.314814  34.189 -1711.170607 -1721.063287 -1731.139199 -1589.896335
128290  gdb_128291                CNc1nc(n(n1)C)O       3.58682    1.154510    0.888710   1.2508   72.89 -0.1913  0.0451  0.2364  1291.6708  0.137152 -451.355972 -451.346732 -451.345788 -451.390364  32.493 -1610.612918 -1619.922641 -1629.405557 -1495.077843
128291  gdb_128292                  Cc1cn(nc1NC)C       2.19162    1.461380    0.892990   1.5168   85.37 -0.1823  0.0412  0.2235  1339.4105  0.171141 -399.353067 -399.342991 -399.342047 -399.388958  35.359 -1893.727408 -1905.179447 -1916.441351 -1759.640658
128292  gdb_128293                CNc1c(cn(n1)C)N       2.26369    1.452610    0.899440   2.1557   82.02 -0.1733  0.0416  0.2149  1307.1076  0.160421 -415.395668 -415.385800 -415.384856 -415.430853  34.950 -1771.855748 -1782.549129 -1793.218037 -1643.703350
128293  gdb_128294                Cc1c(nn(n1)C)NC       2.27389    1.460290    0.906050   1.1493   81.63 -0.1946  0.0172  0.2119  1309.7294  0.159514 -415.399566 -415.389641 -415.388697 -415.435256  34.252 -1774.301778 -1784.959391 -1795.628299 -1646.466272
128294  gdb_128295                CNc1c(nn(n1)C)N       2.34301    1.459920    0.914190   0.8469   78.40 -0.1845  0.0193  0.2037  1275.6645  0.149102 -431.446114 -431.436579 -431.435635 -431.480760  33.673 -1654.906895 -1664.920056 -1674.995969 -1532.793644
128295  gdb_128296                CNc1c(nn(n1)C)O       2.36577    1.456890    0.915050   0.6951   74.40 -0.1875  0.0145  0.2020  1256.2708  0.136451 -451.323883 -451.314545 -451.313601 -451.358311  32.886 -1590.476781 -1599.725009 -1609.207925 -1474.964297
128296  gdb_128297                 CNc1ccn(n1)C=O       4.89572    0.957800    0.809180   4.7789   79.70 -0.2128 -0.0343  0.1785  1368.5939  0.125379 -434.098839 -434.090480 -434.089536 -434.132281  30.054 -1598.206437 -1607.181071 -1616.070991 -1489.068817
128297  gdb_128298                 CNc1ncn(n1)C=O       5.40912    0.956420    0.819620   3.0087   74.93 -0.2217 -0.0494  0.1723  1338.8436  0.113926 -450.162238 -450.153940 -450.152996 -450.195842  28.915 -1489.385709 -1497.509440 -1505.806364 -1386.727119
128298  gdb_128299                 CNc1cnn(n1)C=O       6.68955    0.893940    0.795780   5.4392   75.34 -0.2274 -0.0546  0.1728  1373.6125  0.113697 -450.138436 -450.130193 -450.129249 -450.171775  28.994 -1474.449740 -1482.607984 -1490.904908 -1371.624860
128299  gdb_128300                 CNc1nnn(n1)C=O       7.07340    0.909540    0.811960   4.7928   70.59 -0.2394 -0.0773  0.1622  1336.7414  0.101295 -466.176981 -466.168721 -466.167777 -466.210456  28.325 -1350.032903 -1357.291299 -1364.995227 -1253.670738
128300  gdb_128301                CNc1cc2n(n1)CC2       5.53240    1.041490    0.897630   1.7702   82.50 -0.1835  0.0376  0.2211  1305.2220  0.149920 -398.107580 -398.099286 -398.098342 -398.141142  30.343 -1740.024726 -1750.817881 -1760.893793 -1617.847469
128301  gdb_128302                CNc1nc2n(n1)CC2       5.46389    1.095710    0.938960   1.9901   77.43 -0.1977  0.0208  0.2185  1245.7834  0.138514 -414.173303 -414.165251 -414.164307 -414.206241  29.278 -1632.662329 -1642.718161 -1652.201077 -1516.470880
128302  gdb_128303               CNc1[nH]c(nn1)NC       3.43745    1.047240    0.838850   5.2789   76.38 -0.1908  0.0437  0.2345  1386.5386  0.149185 -431.451762 -431.442296 -431.441351 -431.487212  33.141 -1658.451066 -1668.507525 -1678.582810 -1536.842332
128303  gdb_128304                  CNc1nnc(o1)NC       6.52617    0.878130    0.783980   4.2042   73.43 -0.1952  0.0410  0.2362  1456.8034  0.136562 -451.333216 -451.323960 -451.323015 -451.367615  32.364 -1596.333323 -1605.633006 -1615.115295 -1480.802641
128304  gdb_128305              CNc1cc([nH]n1)C#C       4.66026    0.945980    0.794200   1.0024   84.58 -0.1961 -0.0143  0.1818  1393.7030  0.124986 -396.914960 -396.906228 -396.905284 -396.948489  32.170 -1619.496563 -1628.237763 -1637.127683 -1510.669559
128305  gdb_128306              CNc1cc([nH]n1)C#N       4.65174    0.948330    0.794820   3.6577   78.11 -0.2144 -0.0383  0.1761  1364.0447  0.114744 -413.018497 -413.010144 -413.009200 -413.051821  30.025 -1535.862790 -1543.952637 -1552.249561 -1433.284522
128306  gdb_128307               CNC1=NNC(=N)C=N1       4.98502    1.074000    0.889550   2.6805   80.04 -0.1916 -0.0659  0.1257  1266.5119  0.126412 -430.250958 -430.242655 -430.241711 -430.284041  30.638 -1532.787369 -1541.796516 -1550.686436 -1423.064283
128307  gdb_128308               CNC1=NNC(=N)N=C1       4.99146    1.067010    0.885060   4.7052   79.50 -0.1951 -0.0669  0.1281  1269.7687  0.126433 -430.248343 -430.240062 -430.239118 -430.281663  30.501 -1531.146433 -1540.169385 -1549.059305 -1421.572066
128308  gdb_128309              CNc1nc([nH]n1)C#C       6.87637    0.899400    0.801460   1.3980   80.20 -0.2064 -0.0277  0.1787  1375.4343  0.113587 -412.980098 -412.971579 -412.970635 -413.013324  30.903 -1511.767072 -1519.752752 -1528.049676 -1409.127308
128309  gdb_128310              CNc1nc([nH]n1)C#N       6.89056    0.899460    0.801250   3.8034   73.98 -0.2261 -0.0534  0.1727  1347.1821  0.103169 -429.080962 -429.072778 -429.071833 -429.114052  28.890 -1426.455969 -1433.762684 -1441.465984 -1330.108237
128310  gdb_128311              CNc1ccc(=O)[nH]n1       4.81892    1.050530    0.868140   4.8634   77.27 -0.2046 -0.0519  0.1527  1281.2557  0.126428 -434.105175 -434.097102 -434.096158 -434.137855  30.180 -1602.182334 -1611.336435 -1620.226355 -1492.566552
128311  gdb_128312              CNc1ncc(=O)[nH]n1       5.02425    1.071100    0.888570   3.7801   73.76 -0.2112 -0.0729  0.1383  1243.9706  0.114402 -450.155343 -450.147257 -450.146313 -450.188232  29.432 -1485.059034 -1493.315798 -1501.612722 -1381.951776
128312  gdb_128313              CNc1n[nH]c(=O)n1C       3.35074    1.286510    0.941750   4.0913   71.27 -0.1983  0.0490  0.2473  1212.3936  0.137111 -451.367906 -451.358635 -451.357691 -451.402047  32.619 -1618.101610 -1627.391881 -1636.874797 -1502.409031
128313  gdb_128314              CNc1cnc(=O)[nH]n1       5.04484    1.062660    0.883500   6.0327   73.29 -0.2176 -0.0742  0.1434  1248.5469  0.114366 -450.151690 -450.143654 -450.142710 -450.184598  29.317 -1482.766744 -1491.054883 -1499.351807 -1379.671408
128314  gdb_128315               Cc1c([nH]nc1NC)C       3.11044    1.208700    0.886370   1.9314   84.20 -0.1844  0.0424  0.2268  1345.7364  0.170954 -399.360615 -399.350356 -399.349412 -399.396218  36.193 -1898.463846 -1909.801051 -1921.062955 -1764.196373
128315  gdb_128316             Cc1c(c(n[nH]1)NC)N       3.18529    1.212780    0.894060   2.7250   80.91 -0.1773  0.0411  0.2184  1316.6874  0.160115 -415.403910 -415.393768 -415.392824 -415.439073  35.897 -1777.027677 -1787.549120 -1798.218028 -1648.861474
128316  gdb_128317             Cc1c(c(n[nH]1)NC)O       3.24663    1.210750    0.894760   0.9293   76.81 -0.1883  0.0389  0.2272  1297.6722  0.147547 -435.280734 -435.270829 -435.269885 -435.315732  34.974 -1712.004567 -1721.786177 -1731.862089 -1590.472389
128317  gdb_128318              CNc1cc([nH]n1)C=O       5.32406    0.900090    0.777120   3.1027   78.27 -0.2069 -0.0595  0.1474  1409.1694  0.125633 -434.096313 -434.087812 -434.086868 -434.129839  30.488 -1596.621349 -1605.506877 -1614.396797 -1487.536440
128318  gdb_128319              CNc1nc([nH]n1)C=O       5.50742    0.919970    0.793960   3.4459   74.79 -0.2192 -0.0706  0.1487  1374.6885  0.113755 -450.154458 -450.146025 -450.145081 -450.187945  29.601 -1484.503689 -1492.542707 -1500.839631 -1381.771680
128319  gdb_128320               CNc1cc([nH]n1)CO       4.78032    0.863330    0.760950   2.0530   76.59 -0.1905  0.0236  0.2141  1489.2435  0.149162 -435.275409 -435.266198 -435.265254 -435.310015  33.206 -1708.663081 -1718.880183 -1728.956095 -1586.884920
128320  gdb_128321               CNc1nc([nH]n1)CO       6.29833    0.859510    0.766810   2.4484   72.20 -0.1968  0.0285  0.2252  1459.2538  0.137285 -451.345104 -451.335824 -451.334880 -451.379929  32.361 -1603.793150 -1613.077773 -1622.560689 -1488.529787
128321  gdb_128322               Cc1c([nH]nc1NC)N       3.13041    1.221640    0.891660   2.3634   80.59 -0.1823  0.0509  0.2332  1309.2522  0.160220 -415.406018 -415.396041 -415.395096 -415.440604  35.947 -1778.350466 -1788.975448 -1799.643729 -1649.822190
128322  gdb_128323             CNc1c(c([nH]n1)N)N       3.23871    1.217900    0.898170   2.3417   77.04 -0.1749  0.0424  0.2173  1283.0814  0.149335 -431.447801 -431.437880 -431.436935 -431.482451  35.503 -1655.965503 -1665.736446 -1675.811730 -1533.854762
128323  gdb_128324             CNc1c(c([nH]n1)N)O       3.25573    1.223060    0.900090   1.8386   73.09 -0.1863  0.0480  0.2343  1261.8505  0.136999 -451.325742 -451.316178 -451.315234 -451.359806  34.577 -1591.643321 -1600.749731 -1610.232647 -1475.902423
128324  gdb_128325               Cc1c([nH]nc1NC)O       3.13691    1.225870    0.892560   2.4558   75.86 -0.1870  0.0480  0.2350  1284.8946  0.147493 -435.284425 -435.274527 -435.273583 -435.319204  35.080 -1714.320703 -1724.106705 -1734.182617 -1592.651100
128325  gdb_128326             CNc1c(c([nH]n1)O)N       3.23913    1.222570    0.898540   2.3850   72.02 -0.1888  0.0594  0.2482  1257.5080  0.137712 -451.329950 -451.320743 -451.319799 -451.363598  33.906 -1594.283878 -1603.614310 -1613.097226 -1478.281937
128326  gdb_128327               CNc1cc([nH]n1)OC       3.48075    1.027970    0.807710   2.5150   76.17 -0.1839  0.0525  0.2364  1408.6164  0.148403 -435.269310 -435.259929 -435.258985 -435.303905  33.411 -1704.835904 -1714.946329 -1725.022241 -1583.050840
128327  gdb_128328               CNc1nc([nH]n1)OC       4.89679    0.960010    0.812790   1.6001   71.96 -0.1941  0.0485  0.2426  1396.8068  0.137168 -451.345500 -451.336272 -451.335328 -451.379819  32.237 -1604.041643 -1613.358897 -1622.841813 -1488.460761
128328  gdb_128329              CNc1c(c[nH]n1)C#C       2.22936    1.578620    0.931860   1.1093   82.10 -0.1935  0.0066  0.2001  1210.8549  0.124936 -396.918135 -396.909333 -396.908389 -396.951610  32.469 -1621.488904 -1630.186178 -1639.076098 -1512.628015
128329  gdb_128330              CNc1c(c[nH]n1)C#N       2.26126    1.567920    0.932870   4.0206   75.96 -0.2142 -0.0149  0.1993  1186.7568  0.114965 -413.025369 -413.017000 -413.016056 -413.058676  30.069 -1540.175032 -1548.254838 -1556.551762 -1437.586096
128330  gdb_128331              CNc1c(c[nH]n1)C=O       2.72513    1.288890    0.881060   2.8111   76.24 -0.2124 -0.0358  0.1766  1258.7073  0.125687 -434.096739 -434.088191 -434.087246 -434.130190  30.667 -1596.888668 -1605.744703 -1614.633995 -1487.756696
128331  gdb_128332               CNc1c(c[nH]n1)CO       2.72797    1.212790    0.850350   1.7407   75.63 -0.1893  0.0423  0.2317  1332.0560  0.148556 -435.270873 -435.261382 -435.260438 -435.306251  33.656 -1705.816701 -1715.858100 -1725.934012 -1584.522976
128332  gdb_128333               CNc1c(c[nH]n1)OC       2.65100    1.312870    0.890850   2.5095   76.47 -0.1781  0.0418  0.2199  1301.1003  0.148144 -435.262514 -435.252974 -435.252030 -435.297225  33.690 -1700.571353 -1710.582004 -1720.657916 -1578.859080
128333  gdb_128334                 CNC1=NNC=CC1=N       2.67766    1.572370    0.996790   2.6838   84.14 -0.1819 -0.0082  0.1737  1156.5599  0.138619 -414.206365 -414.197899 -414.196955 -414.239801  31.436 -1653.409031 -1663.205074 -1672.687990 -1537.530082
128334  gdb_128335              CNc1c(=O)cc[nH]n1       2.69506    1.573710    0.999740   3.7846   78.34 -0.1978 -0.0217  0.1761  1137.2042  0.126541 -434.104957 -434.096682 -434.095738 -434.138333  30.278 -1602.045537 -1611.072882 -1619.962802 -1492.866501
128335  gdb_128336                 CNC1=NNC=NC1=N       2.78774    1.575680    1.013040   3.0011   78.79 -0.2014 -0.0153  0.1861  1125.4958  0.127221 -430.267075 -430.258798 -430.257854 -430.300444  30.146 -1542.900931 -1551.926393 -1560.816313 -1433.357313
128336  gdb_128337              CNc1c(n[nH]n1)C#C       2.31219    1.567220    0.941880   1.7249   78.31 -0.2065 -0.0174  0.1891  1186.2097  0.113448 -412.956983 -412.948404 -412.947460 -412.990367  31.099 -1497.262202 -1505.210231 -1513.507155 -1394.721584
128337  gdb_128338              CNc1c(n[nH]n1)C#N       2.34376    1.558160    0.942970   4.3665   72.31 -0.2291 -0.0405  0.1886  1162.6130  0.103269 -429.061303 -429.053105 -429.052161 -429.094548  28.878 -1414.119769 -1421.417699 -1429.121627 -1317.869301
128338  gdb_128339              CNc1c(n[nH]n1)C=O       2.81685    1.290470    0.891200   4.3269   72.77 -0.2266 -0.0546  0.1719  1233.6240  0.113861 -450.131352 -450.122924 -450.121980 -450.164829  29.573 -1470.004466 -1478.046621 -1486.343545 -1367.266182
128339  gdb_128340               CNc1c(n[nH]n1)CO       1.99067    1.696730    0.960520   1.1335   71.79 -0.2028  0.0053  0.2081  1200.5566  0.137883 -451.320251 -451.311327 -451.310383 -451.354133  32.029 -1588.197669 -1597.705685 -1607.188601 -1472.342564
128340  gdb_128341               CNc1c(n[nH]n1)NC       2.82055    1.261880    0.883880   1.4142   76.46 -0.1851  0.0225  0.2077  1311.5433  0.149246 -431.437887 -431.428238 -431.427294 -431.473163  33.428 -1649.744379 -1659.686004 -1669.761916 -1528.026458
128341  gdb_128342               CNc1c(n[nH]n1)OC       2.83751    1.293200    0.901380   1.2907   72.67 -0.1906  0.0166  0.2072  1275.7854  0.136583 -451.312319 -451.302798 -451.301854 -451.347348  32.536 -1583.220267 -1592.353661 -1601.836577 -1468.084916
128342  gdb_128343                 CNC1=NNN=CC1=N       2.75161    1.563890    1.003400   1.2631   81.02 -0.1947 -0.0322  0.1625  1132.9878  0.126812 -430.236873 -430.228538 -430.227593 -430.270337  30.349 -1523.948905 -1532.937971 -1541.827264 -1414.464899
128343  gdb_128344                 CNC1=NNN=NC1=N       2.86276    1.561460    1.016790   3.4627   76.44 -0.2157 -0.0454  0.1702  1105.7146  0.114582 -446.265894 -446.257698 -446.256754 -446.299423  29.375 -1393.555672 -1401.742782 -1410.039706 -1290.489829
128344  gdb_128345                 CNc1cc(on1)C#C       4.78662    0.949310    0.800300   3.3412   80.89 -0.2213 -0.0370  0.1843  1373.1246  0.112014 -416.764823 -416.756333 -416.755388 -416.798289  30.861 -1537.555182 -1545.559687 -1553.855984 -1435.426210
128345  gdb_128346                 CNc1cc(on1)C#N       4.75308    0.952530    0.800660   5.6726   74.24 -0.2404 -0.0626  0.1778  1344.4346  0.101583 -432.865261 -432.857093 -432.856149 -432.898586  28.893 -1451.976760 -1459.294142 -1466.998070 -1356.136683
128346  gdb_128347               CNC1=NOC(=N)C=C1       4.75156    1.069580    0.878640   4.7933   79.32 -0.2147 -0.0603  0.1544  1278.0159  0.124772 -434.048591 -434.040287 -434.039343 -434.081637  30.761 -1566.675365 -1575.684512 -1584.574432 -1457.289251
128347  gdb_128348               CNC1=NOC(=N)C=N1       4.94247    1.090860    0.899150   3.0925   75.42 -0.2228 -0.0810  0.1418  1240.6834  0.112863 -450.100606 -450.092283 -450.091338 -450.133926  29.917 -1450.711074 -1458.819118 -1467.115414 -1347.874272
128348  gdb_128349                CNC1=NOC(=N)N1C       3.33179    1.298820    0.946710   4.7819   73.01 -0.2067  0.0375  0.2442  1214.5430  0.136225 -451.318338 -451.309167 -451.308223 -451.352529  32.503 -1586.997244 -1596.350266 -1605.833182 -1471.336040
128349  gdb_128350               CNC1=NOC(=N)N=C1       4.95829    1.079870    0.893460   5.6807   75.16 -0.2281 -0.0835  0.1446  1246.4872  0.112654 -450.092756 -450.084463 -450.083519 -450.126503  29.857 -1445.785129 -1453.911998 -1462.208922 -1343.216272
128350  gdb_128351                 CNc1nc(on1)C#C       7.08795    0.905310    0.807960   1.7675   76.09 -0.2309 -0.0512  0.1797  1353.8289  0.100485 -432.831949 -432.823584 -432.822639 -432.865150  29.837 -1431.073180 -1438.266943 -1445.970244 -1335.155292
128351  gdb_128352                 CNc1nc(on1)C#N       7.08014    0.905070    0.807290   4.7917   69.80 -0.2511 -0.0788  0.1724  1327.1099  0.089859 -448.929248 -448.921151 -448.920207 -448.962368  28.030 -1343.525007 -1349.997762 -1357.108694 -1253.933664
128352  gdb_128353                 CNc1ccc(=O)on1       4.80170    1.066840    0.878390   6.5640   73.06 -0.2313 -0.0737  0.1576  1256.3030  0.112620 -453.948953 -453.940833 -453.939889 -453.981821  29.753 -1516.422562 -1524.658617 -1532.955541 -1413.662315
128353  gdb_128354                 CNc1ncc(=O)on1       4.98931    1.087900    0.898630   4.9658   69.32 -0.2373 -0.0965  0.1407  1219.6018  0.100621 -469.998158 -469.989996 -469.989052 -470.031338  28.980 -1398.694971 -1406.015491 -1413.719419 -1302.507881
128354  gdb_128355                 CNc1noc(=O)n1C       3.35377    1.297740    0.947840   6.5582   67.62 -0.2287  0.0289  0.2577  1193.7072  0.124485 -471.225589 -471.216724 -471.215780 -471.259353  31.192 -1541.067350 -1549.723837 -1558.613757 -1431.875764
128355  gdb_128356                 CNc1cnc(=O)on1       5.03419    1.076720    0.892550   7.2256   68.93 -0.2454 -0.0961  0.1492  1225.7272  0.100492 -469.994586 -469.986459 -469.985515 -470.027969  28.903 -1396.453509 -1403.795991 -1411.499919 -1300.393803
128356  gdb_128357                  Cc1c(onc1NC)C       3.11562    1.218440    0.891710   3.4186   80.45 -0.2126  0.0171  0.2297  1325.8959  0.158283 -419.217552 -419.207707 -419.206763 -419.252445  34.868 -1820.961465 -1831.669906 -1842.338814 -1692.986024
128357  gdb_128358                Cc1c(c(no1)NC)N       3.19416    1.217160    0.896650   3.6882   76.90 -0.2156  0.0167  0.2323  1299.4794  0.147506 -435.259508 -435.249913 -435.248969 -435.293815  34.499 -1698.685061 -1708.661199 -1718.737111 -1576.719274
128358  gdb_128359                 CNc1cc(on1)C=O       5.33572    0.902410    0.779290   5.7794   73.89 -0.2334 -0.0760  0.1574  1394.6714  0.112197 -453.940045 -453.931600 -453.930656 -453.973788  29.609 -1510.832712 -1518.864827 -1527.161751 -1408.621536
128359  gdb_128360                 CNc1nc(on1)C=O       7.01502    0.885290    0.790800   4.3542   68.96 -0.2427 -0.0911  0.1516  1367.8424  0.100573 -470.007292 -469.998912 -469.997968 -470.040874  28.760 -1404.426638 -1411.610361 -1419.314289 -1308.491807
128360  gdb_128361                  CNc1nc(on1)CN       4.77186    0.918370    0.781740   2.3419   71.57 -0.2267 -0.0029  0.2237  1445.7270  0.137058 -451.324031 -451.314769 -451.313825 -451.359306  32.170 -1590.569653 -1599.865571 -1609.348487 -1475.588669
128361  gdb_128362                  CNc1cc(on1)CO       3.38673    0.992520    0.784150   2.8867   72.66 -0.2176  0.0009  0.2185  1423.2885  0.135918 -455.127995 -455.118897 -455.117953 -455.162702  32.242 -1628.430408 -1637.829865 -1647.312781 -1513.453189
128362  gdb_128363                  CNc1nc(on1)CO       4.76787    0.932700    0.790170   2.2715   68.31 -0.2334 -0.0105  0.2228  1405.6668  0.124195 -471.201093 -471.192012 -471.191068 -471.235669  31.405 -1525.695890 -1534.216834 -1543.106754 -1417.013841
128363  gdb_128364                  Cc1c(onc1NC)N       3.12860    1.236430    0.898130   3.4404   77.04 -0.2008  0.0371  0.2378  1287.9468  0.147442 -435.266723 -435.257050 -435.256106 -435.301335  34.705 -1703.212538 -1713.139731 -1723.215643 -1581.438142
128364  gdb_128365                CNc1c(c(on1)N)N       3.24777    1.228980    0.904350   2.5659   73.40 -0.2033  0.0184  0.2218  1262.6357  0.136923 -451.307436 -451.298006 -451.297062 -451.341841  33.844 -1580.156141 -1589.346638 -1598.829554 -1464.629224
128365  gdb_128366              CNc1[nH]c(=NC)on1       6.47107    0.877650    0.781770   4.5607   75.26 -0.2058  0.0360  0.2418  1456.7392  0.135646 -451.310676 -451.301231 -451.300287 -451.345564  32.959 -1582.189270 -1591.370354 -1600.853270 -1466.965440
128366  gdb_128367                 CNc1noc(=NC)o1       6.62028    0.891480    0.794130   3.5151   71.36 -0.2220  0.0314  0.2535  1427.8475  0.123087 -471.186202 -471.176874 -471.175929 -471.221851  31.633 -1516.351653 -1524.717603 -1533.606896 -1408.342922
128367  gdb_128368                  CNc1cc(on1)OC       5.35444    0.906540    0.787910   1.8558   73.85 -0.2097  0.0271  0.2368  1439.2654  0.135574 -455.127055 -455.117923 -455.116979 -455.161594  32.081 -1627.840550 -1637.218672 -1646.701588 -1512.757909
128368  gdb_128369                  CNc1nc(on1)OC       6.62548    0.902400    0.803340   0.7238   69.09 -0.2216  0.0212  0.2428  1404.2218  0.124308 -471.200983 -471.192025 -471.191081 -471.235125  30.961 -1525.626864 -1534.224992 -1543.114912 -1416.672476
128369  gdb_128370                 CNc1c(con1)C#C       2.22037    1.580340    0.929900   2.8341   77.34 -0.2223 -0.0192  0.2031  1197.8783  0.111974 -416.768859 -416.760283 -416.759339 -416.802253  31.233 -1540.087809 -1548.038348 -1556.335272 -1437.913656
128370  gdb_128371                 CNc1c(con1)C#N       2.25292    1.568200    0.930830   1.5846   71.47 -0.2418 -0.0426  0.1992  1174.3180  0.101738 -432.873231 -432.864992 -432.864047 -432.906544  29.083 -1456.978007 -1464.250836 -1471.954136 -1361.130399
128371  gdb_128372                 CNc1c(con1)C=O       2.72333    1.287000    0.879650   2.7754   71.18 -0.2393 -0.0595  0.1798  1246.5900  0.112387 -453.944421 -453.935970 -453.935026 -453.977901  29.770 -1513.578691 -1521.607041 -1529.903965 -1411.202480
128372  gdb_128373                  CNc1c(con1)CO       2.73478    1.211710    0.849710   4.5598   71.63 -0.2191  0.0135  0.2326  1318.7107  0.135746 -455.123672 -455.114481 -455.113537 -455.158445  32.384 -1625.717687 -1635.058786 -1644.541702 -1510.781883
128373  gdb_128374                  CNc1c(con1)OC       2.64272    1.316120    0.890300   3.7576   72.46 -0.2092  0.0152  0.2244  1287.0258  0.135662 -455.115984 -455.106956 -455.106011 -455.150127  32.145 -1620.893398 -1630.336780 -1639.819069 -1505.562263
128374  gdb_128375                 CNC1=NOC=CC1=N       2.66946    1.577940    0.997890   1.3786   78.57 -0.2142 -0.0364  0.1778  1141.1358  0.125287 -434.051383 -434.043064 -434.042120 -434.084789  30.398 -1568.427370 -1577.427104 -1586.317024 -1459.267159
128375  gdb_128376                 CNc1c(=O)ccon1       2.68926    1.578020    1.000680   0.6076   73.12 -0.2279 -0.0520  0.1758  1122.1700  0.112976 -453.946994 -453.938805 -453.937861 -453.980339  29.463 -1515.193272 -1523.386029 -1531.682953 -1412.732347
128376  gdb_128377                 CNC1=NOC=NC1=N       2.78077    1.579520    1.013710   0.8435   73.48 -0.2314 -0.0439  0.1875  1110.8409  0.113787 -450.114341 -450.106145 -450.105201 -450.147805  29.279 -1459.329910 -1467.517648 -1475.814572 -1356.583469
128377  gdb_128378                 CNc1c(=O)ncon1       2.79891    1.584630    1.018230   2.4547   68.07 -0.2448 -0.0616  0.1832  1091.1279  0.101359 -470.007121 -469.999053 -469.998109 -470.040532  28.381 -1404.319334 -1411.698840 -1419.402768 -1308.277199
128378  gdb_128379                 CNc1c(non1)C#C       2.28897    1.574920    0.939700   4.8828   73.70 -0.2365 -0.0526  0.1839  1174.0603  0.099872 -432.789574 -432.781154 -432.780210 -432.822916  30.204 -1404.482486 -1411.641736 -1419.345664 -1308.653077
128379  gdb_128380                 CNc1c(non1)C#N       2.32014    1.565280    0.940960   4.0781   68.05 -0.2571 -0.0786  0.1786  1150.9359  0.089356 -448.889640 -448.881499 -448.880555 -448.922921  28.288 -1318.670630 -1325.115775 -1332.226707 -1229.180317
128380  gdb_128381                 CNc1c(non1)C=O       2.79960    1.289520    0.888630   5.4241   67.65 -0.2535 -0.0886  0.1649  1223.5375  0.099896 -469.959505 -469.951096 -469.950151 -469.993122  29.041 -1374.439865 -1381.605391 -1389.308691 -1278.526997
128381  gdb_128382                  CNc1c(non1)CN       1.96252    1.716520    0.958530   5.2517   71.90 -0.2225 -0.0202  0.2023  1208.1488  0.137325 -451.279481 -451.270735 -451.269791 -451.313114  31.678 -1562.614127 -1572.233840 -1581.716756 -1446.602773
128382  gdb_128383                  CNc1c(non1)CO       1.97347    1.709220    0.958550   3.7276   67.95 -0.2312 -0.0289  0.2023  1187.7014  0.124442 -471.156269 -471.147582 -471.146637 -471.189994  31.072 -1497.568426 -1506.336610 -1515.225902 -1388.352367
128383  gdb_128384                  CNc1c(non1)NC       2.77897    1.269050    0.882930   5.1277   72.74 -0.2199 -0.0091  0.2108  1298.7890  0.136455 -451.276537 -451.267544 -451.266600 -451.310542  32.133 -1560.766740 -1570.231458 -1579.714374 -1444.988820
128384  gdb_128385                  CNc1c(non1)OC       2.79933    1.301060    0.899860   4.3801   68.95 -0.2240 -0.0133  0.2107  1263.2842  0.123701 -471.150273 -471.141340 -471.140396 -471.184338  31.279 -1493.805882 -1502.419698 -1511.309618 -1384.803176
128385  gdb_128386                 CNC1=NON=CC1=N       2.74039    1.552840    0.997350   2.9232   75.92 -0.2272 -0.0683  0.1589  1125.1385  0.112587 -450.060752 -450.052410 -450.051466 -450.094477  29.848 -1425.702331 -1433.798452 -1442.095376 -1323.119669
128386  gdb_128387                 CNc1c(=O)cnon1       2.75942    1.553300    1.000060   2.5460   70.53 -0.2412 -0.0855  0.1557  1106.6955  0.100230 -469.952453 -469.944245 -469.943301 -469.986083  28.946 -1370.014672 -1377.306326 -1385.010254 -1274.109961
128387  gdb_128388                 CNC1=NON=NC1=N       2.84403    1.551850    1.010350   3.5499   72.26 -0.2418 -0.0839  0.1579  1098.2927  0.100015 -466.095200 -466.086878 -466.085933 -466.129086  29.315 -1298.714589 -1305.934080 -1313.637381 -1202.610331
128388  gdb_128389                 CNc1c(=O)nnon1       2.85857    1.558030    1.014810   4.3830   66.85 -0.2562 -0.1022  0.1540  1079.0142  0.087481 -485.983915 -485.975708 -485.974763 -486.017761  28.495 -1241.153189 -1247.556290 -1254.666595 -1151.761394
128389  gdb_128390                CNC1CN2N=CN=C12       3.58686    1.307070    1.146550   3.1534   73.75 -0.2424  0.0168  0.2591  1096.4425  0.139071 -414.156296 -414.148515 -414.147571 -414.189115  28.431 -1621.990283 -1632.216170 -1641.699086 -1505.724161
128390  gdb_128391                CNC1CN2N=NC=C12       3.61009    1.272960    1.123380   5.1140   74.48 -0.2415  0.0083  0.2498  1109.9088  0.138490 -414.131657 -414.123890 -414.122946 -414.164340  28.664 -1606.529089 -1616.763761 -1626.246677 -1490.177625
128391  gdb_128392          CNC=[NH+]C1=CC=N[N-]1       7.17573    0.703500    0.644390  11.9772   98.99 -0.1775 -0.0480  0.1295  1694.1712  0.137278 -414.158621 -414.149779 -414.148835 -414.193071  31.281 -1623.449242 -1633.009341 -1642.492257 -1508.206586
128392  gdb_128393                   CNC=Nc1ccno1       6.35362    0.821810    0.731000   4.7318   83.62 -0.2059 -0.0224  0.1834  1496.2895  0.124827 -434.070868 -434.062118 -434.061174 -434.105821  30.158 -1580.654383 -1589.383661 -1598.273581 -1472.464929
128393  gdb_128394          CNC=[NH+]C1=CN=N[N-]1       7.33793    0.701230    0.643280  14.5971   90.87 -0.1947 -0.0599  0.1347  1672.6686  0.125509 -430.200776 -430.191997 -430.191053 -430.235527  30.223 -1501.297712 -1510.008165 -1518.898085 -1392.621311
128394  gdb_128395                   CNC=Nc1cnno1       6.57986    0.813790    0.727500   7.0197   79.82 -0.2210 -0.0399  0.1812  1478.8089  0.112387 -450.113017 -450.104355 -450.103411 -450.147732  29.648 -1458.499088 -1466.394407 -1474.691331 -1356.537661
128395  gdb_128396                CNC=Nc1c[nH]nn1       6.42446    0.805760    0.719210   2.7798   80.39 -0.1971  0.0081  0.2052  1511.7079  0.125751 -430.251165 -430.242348 -430.241404 -430.286165  30.332 -1532.917263 -1541.603870 -1550.493790 -1424.397112
128396  gdb_128397          CNC=[NH+]C1=NC=N[N-]1       6.89523    0.750160    0.679460  12.1839   87.67 -0.1862 -0.0522  0.1340  1600.7229  0.126535 -430.234322 -430.225661 -430.224717 -430.269135  29.711 -1522.348129 -1531.132628 -1540.022548 -1413.710634
128397  gdb_128398                   CNC=Nc1ncno1       6.50557    0.841440    0.748540   5.5759   77.60 -0.2308 -0.0364  0.1944  1450.0465  0.113614 -450.136015 -450.127501 -450.126557 -450.171316  28.740 -1472.930540 -1480.918730 -1489.215654 -1371.336833
128398  gdb_128399                CNC=Nc1nc[nH]n1       6.34873    0.823790    0.740880   2.9162   78.92 -0.2043  0.0040  0.2083  1485.8556  0.126548 -430.276272 -430.267656 -430.266712 -430.310593  29.942 -1548.672132 -1557.484868 -1566.374788 -1439.725902
128399  gdb_128400                CNC=Nc1cn[nH]n1       6.43145    0.802760    0.720070   3.6629   79.60 -0.2042 -0.0055  0.1988  1511.9393  0.126429 -430.255739 -430.246994 -430.246050 -430.290572  30.070 -1535.787489 -1544.519277 -1553.409197 -1427.162544
128400  gdb_128401                CNC=Nc1n[nH]nn1       6.55715    0.826780    0.737580   2.7379   75.65 -0.2189 -0.0093  0.2095  1463.3889  0.114348 -446.298006 -446.289383 -446.288438 -446.333326  28.956 -1413.706241 -1421.625405 -1429.921701 -1311.764266
128401  gdb_128402                   CNC=Nc1ncon1       6.44990    0.817520    0.742610   3.5242   74.31 -0.2295 -0.0195  0.2100  1468.4444  0.113592 -450.130590 -450.122156 -450.121212 -450.164963  28.787 -1469.526304 -1477.564694 -1485.861618 -1367.350269
128402  gdb_128403                   CNC=Nc1nnon1       6.50132    0.814430    0.736390   6.5966   71.57 -0.2433 -0.0544  0.1889  1455.3131  0.100540 -466.135451 -466.127036 -466.126092 -466.169997  28.419 -1323.972454 -1331.133587 -1338.837515 -1228.282352
128403  gdb_128404                  CNCc1c(onn1)N       2.73256    1.231490    0.952530   4.3882   72.24 -0.2187 -0.0187  0.2000  1243.1709  0.135684 -451.292158 -451.283038 -451.282094 -451.326748  32.893 -1570.569058 -1579.954083 -1589.436999 -1455.158230
128404  gdb_128405        C[NH2+]CC1=C([O-])C=NN1       3.52854    1.081030    0.851490   4.8800   75.81 -0.1987  0.0253  0.2240  1339.4369  0.150097 -435.270566 -435.261968 -435.261024 -435.304039  31.904 -1705.624055 -1716.225820 -1726.301732 -1583.134926
128405  gdb_128406        C[NH2+]CC1=C([O-])C=NO1       3.53758    1.095610    0.857460   4.4231   72.28 -0.2175 -0.0051  0.2124  1315.8397  0.137079 -455.123238 -455.114904 -455.113959 -455.156593  30.643 -1625.445348 -1635.324222 -1644.806511 -1509.619737
128406  gdb_128407        C[NH2+]CC1=C([O-])N=NO1       3.55775    0.735200    0.629560   2.8436   73.20 -0.2432 -0.1205  0.1227  1737.0721  0.119430 -471.150773 -471.140323 -471.139379 -471.188628  34.506 -1494.119637 -1501.781522 -1510.671442 -1387.495190
128407  gdb_128408        C[NH2+]CC1=C([O-])ON=C1       3.76204    1.076420    0.859070   5.8903   71.57 -0.2198  0.0129  0.2327  1312.6094  0.137347 -455.133193 -455.125010 -455.124066 -455.166305  30.161 -1631.692200 -1641.665828 -1651.148744 -1515.714104
128408  gdb_128409        C[NH2+]CC1=C([O-])ON=N1       3.70006    1.106620    0.873900   5.8897   68.73 -0.2342 -0.0188  0.2154  1277.3833  0.124455 -471.176919 -471.168645 -471.167701 -471.210105  30.028 -1510.526487 -1519.553832 -1528.443752 -1400.972201
128409  gdb_128410                  Cc1nc(on1)CNC       6.12340    0.793810    0.731330   1.5094   75.57 -0.2360 -0.0164  0.2196  1584.6030  0.147594 -435.268142 -435.258950 -435.258006 -435.303163  32.053 -1704.102973 -1714.331998 -1724.407910 -1582.585228
128410  gdb_128411                  CNCc1nc(no1)N       4.25802    0.938840    0.907530   1.3624   70.55 -0.2335 -0.0091  0.2244  1339.9729  0.137245 -451.321144 -451.312285 -451.311341 -451.356004  31.818 -1588.758034 -1598.306839 -1607.789755 -1473.516634
128411  gdb_128412               CNCc1[nH]nc(n1)O       6.48106    0.792040    0.719980   4.1202   71.21 -0.2270  0.0158  0.2427  1538.9418  0.138293 -451.345722 -451.337126 -451.336182 -451.379509  31.132 -1604.180950 -1613.894790 -1623.377706 -1488.266233
128412  gdb_128413                  CNCc1nc(no1)O       4.69579    0.861980    0.741940   3.7250   67.63 -0.2378 -0.0184  0.2194  1485.8642  0.124670 -471.195643 -471.187053 -471.186109 -471.230056  30.328 -1522.275966 -1531.105017 -1539.994937 -1413.491633
128413  gdb_128414                    CNCc1nccnn1       3.76837    1.103540    0.993990   2.8998   76.00 -0.2263 -0.0749  0.1514  1228.3432  0.137575 -414.183284 -414.175037 -414.174093 -414.217291  29.547 -1638.925496 -1648.858964 -1658.341880 -1523.404854
128414  gdb_128415                    CNCc1ncnnn1       5.31964    0.933980    0.806470   3.3990   74.27 -0.2346 -0.0916  0.1429  1380.9182  0.124640 -430.208867 -430.200574 -430.199630 -430.242675  29.052 -1506.374888 -1515.390309 -1524.280229 -1397.106745
128415  gdb_128416                  CNCc1ncn(n1)C       3.36083    1.049760    0.884000   3.8549   77.68 -0.2149  0.0103  0.2252  1368.6248  0.161101 -415.403708 -415.394447 -415.393502 -415.438938  32.389 -1776.900920 -1787.975199 -1798.643479 -1648.776760
128416  gdb_128417                  CNCc1nnn(n1)C       3.71754    0.984460    0.919220   3.1978   74.40 -0.2260 -0.0231  0.2029  1350.7223  0.148816 -431.425212 -431.416008 -431.415064 -431.461995  31.467 -1641.790702 -1652.011569 -1662.087481 -1521.018438
128417  gdb_128418        C[NH2+]CC1=N[N-]C(=O)O1       4.32628    0.872020    0.790120  14.8116   80.16 -0.1697 -0.0217  0.1480  1438.1093  0.124301 -471.161129 -471.152152 -471.151208 -471.196623  30.960 -1500.618120 -1509.204326 -1518.094246 -1392.512124
128418  gdb_128419               Cc1[nH]nc(n1)CNC       3.51103    0.986530    0.903020   3.8095   77.75 -0.2144  0.0125  0.2268  1382.3886  0.160764 -415.414671 -415.405151 -415.404206 -415.451400  33.036 -1783.780301 -1794.692055 -1805.360336 -1656.596777
128419  gdb_128420               CNCc1nc([nH]n1)N       4.76709    0.900440    0.832720   4.3117   74.17 -0.2109  0.0300  0.2409  1412.6285  0.150220 -431.463559 -431.454486 -431.453542 -431.497923  32.953 -1665.853790 -1676.156860 -1686.232772 -1543.563581
128420  gdb_128421          C[NH2+]CC1=NNC=C1[O-]       3.52569    1.096780    0.863720   1.2007   75.70 -0.1993  0.0277  0.2269  1326.7859  0.150143 -435.274119 -435.265596 -435.264652 -435.307437  31.894 -1707.853595 -1718.502422 -1728.578335 -1585.267202
128421  gdb_128422        C[NH2+]CC1=NOC(=N)[N-]1       5.00762    0.935300    0.849790  12.9936   75.73 -0.1589 -0.0019  0.1570  1357.6845  0.136875 -451.255041 -451.246704 -451.245760 -451.288907  30.216 -1547.277807 -1557.154171 -1566.637087 -1431.412662
128422  gdb_128423                CNCC1=NOC(=N)O1       4.76249    0.866260    0.769880   3.2756   69.63 -0.2469 -0.0146  0.2322  1467.3523  0.124086 -471.177808 -471.169245 -471.168300 -471.212226  30.190 -1511.084343 -1519.930337 -1528.819629 -1402.303147
128423  gdb_128424                 CNCc1noc(=O)o1       4.81851    0.863920    0.768780   4.8658   64.47 -0.2527 -0.0233  0.2294  1445.1487  0.112231 -491.084945 -491.076601 -491.075657 -491.119197  28.968 -1465.082913 -1473.177779 -1481.474703 -1362.935115
128424  gdb_128425                  Cc1nc(no1)CNC       4.90898    0.891820    0.821650   1.9299   74.12 -0.2248 -0.0170  0.2077  1444.0898  0.147633 -435.269120 -435.259876 -435.258931 -435.304285  32.150 -1704.716677 -1714.913071 -1724.988356 -1583.289293
128425  gdb_128426                  CNCc1nc(on1)N       4.98208    0.902760    0.827650   3.1769   70.75 -0.2203  0.0080  0.2283  1397.5360  0.137143 -451.323887 -451.315043 -451.314098 -451.357992  32.017 -1590.479291 -1600.037508 -1609.519797 -1474.764122
128426  gdb_128427        C[NH2+]CC1=NOC([O-])=C1       4.13318    0.908270    0.876700   6.7273   72.92 -0.2302 -0.0243  0.2059  1362.8506  0.136621 -455.134156 -455.125639 -455.124695 -455.168038  31.125 -1632.296491 -1642.060531 -1651.543447 -1516.801577
128427  gdb_128428          C[NH2+]CC1=NOC=C1[O-]       3.56050    1.094890    0.864520   3.6389   71.75 -0.2213 -0.0047  0.2166  1308.4052  0.137155 -455.124042 -455.115775 -455.114831 -455.157243  30.624 -1625.949865 -1635.870782 -1645.353698 -1510.027617
128428  gdb_128429                  CNCc1c(non1)N       3.44722    1.082490    0.860490   5.0830   71.76 -0.2369 -0.0242  0.2127  1320.9691  0.137263 -451.278772 -451.270228 -451.269284 -451.312244  31.455 -1562.169223 -1571.915693 -1581.398609 -1446.056840
128429  gdb_128430          C[NH2+]CC1=NON=C1[O-]       3.67162    1.103870    0.873890   6.2407   67.70 -0.2585 -0.0333  0.2252  1279.3479  0.125193 -471.155350 -471.147276 -471.146332 -471.188408  29.523 -1496.991745 -1506.144592 -1515.034512 -1387.357138
128430  gdb_128431               COC(=N)N1C=CC=N1       4.50384    1.136370    0.926330   1.4625   74.49 -0.2556 -0.0192  0.2364  1228.5174  0.125783 -434.084870 -434.076805 -434.075860 -434.118259  29.107 -1589.440764 -1598.599885 -1607.489178 -1480.269886
128431  gdb_128432               COC(=N)N1C=CN=N1       4.56802    1.133430    0.930460   3.2127   70.01 -0.2697 -0.0390  0.2307  1207.2463  0.113493 -450.118515 -450.110535 -450.109591 -450.151927  28.279 -1461.949133 -1470.272412 -1478.569336 -1359.170061
128432  gdb_128433               COC(=N)N1C=NC=N1       4.63147    1.127990    0.928590   1.6767   69.35 -0.2725 -0.0339  0.2386  1206.9869  0.114397 -450.144716 -450.136794 -450.135850 -450.178120  27.867 -1478.390496 -1486.750171 -1495.047095 -1375.606405
128433  gdb_128434               COC(=N)N1C=NN=C1       4.59666    1.115090    0.902510   4.6009   68.56 -0.2660 -0.0334  0.2325  1220.8171  0.113877 -450.138295 -450.130258 -450.129314 -450.172466  28.251 -1474.361261 -1482.648772 -1490.945696 -1372.058469
128434  gdb_128435               COC(=N)N1C=NN=N1       4.66042    1.125430    0.929990   4.4599   65.47 -0.2937 -0.0535  0.2402  1189.2303  0.101416 -466.158091 -466.150196 -466.149252 -466.191597  27.356 -1338.179258 -1345.666695 -1353.370623 -1241.836546
128435  gdb_128436               COC(=N)N1N=CC=N1       4.61850    1.167110    0.937170   1.2096   70.92 -0.2645 -0.0405  0.2240  1195.2316  0.114382 -450.129053 -450.121207 -450.120262 -450.162193  27.789 -1468.561823 -1476.969188 -1485.265485 -1365.612069
128436  gdb_128437               COC(=N)N1N=CN=N1       4.69706    1.163940    0.938320   1.5185   66.32 -0.2878 -0.0621  0.2257  1175.7378  0.102085 -466.165171 -466.157394 -466.156450 -466.198372  26.969 -1342.622021 -1350.183505 -1357.887433 -1246.087919
128437  gdb_128438               COC(=N)N1N=NN=N1       4.78713    1.155120    0.936080   3.8768   62.33 -0.3056 -0.0824  0.2232  1160.3369  0.089089 -482.183541 -482.175790 -482.174845 -482.216863  26.452 -1205.545190 -1212.233809 -1219.344113 -1115.464391
128438  gdb_128439              COC(=O)c1ccn[nH]1       4.55498    1.078300    0.876710   2.0776   70.84 -0.2589 -0.0411  0.2177  1257.6568  0.114268 -453.999177 -453.991081 -453.990137 -454.032607  28.439 -1547.938574 -1556.189690 -1564.486614 -1445.530987
128439  gdb_128440                 COC(=O)c1ccno1       4.64956    1.084670    0.884400   1.1662   67.20 -0.2777 -0.0626  0.2151  1237.8511  0.100813 -473.843371 -473.835391 -473.834447 -473.876861  27.558 -1462.439845 -1469.875199 -1477.579127 -1366.807473
128440  gdb_128441                 COC(=O)c1cnno1       4.80690    1.070640    0.880480   3.0572   63.23 -0.2946 -0.0819  0.2127  1222.1443  0.088270 -489.882335 -489.874383 -489.873439 -489.915860  27.064 -1338.285934 -1344.849678 -1351.960610 -1249.052899
128441  gdb_128442              COC(=O)c1c[nH]nc1       4.67075    1.034650    0.851550   0.8908   69.63 -0.2583 -0.0191  0.2391  1285.2254  0.114397 -453.999792 -453.991711 -453.990766 -454.033233  28.405 -1548.324492 -1556.585020 -1564.881317 -1445.923808
128442  gdb_128443                 COC(=O)c1cnoc1       4.70789    1.026760    0.847420   3.2103   65.43 -0.2804 -0.0443  0.2361  1273.6163  0.100933 -473.846652 -473.838666 -473.837722 -473.880144  27.571 -1464.498702 -1471.930291 -1479.634219 -1368.867585
128443  gdb_128444                 COC(=O)c1conn1       4.71922    1.053950    0.866250   1.9530   62.66 -0.2917 -0.0594  0.2323  1237.8664  0.087913 -489.885521 -489.877449 -489.876504 -489.919074  27.506 -1340.285178 -1346.773621 -1353.883925 -1251.069713
128444  gdb_128445                 COC(=O)c1ncno1       4.72702    1.109970    0.904020   1.6440   62.21 -0.3003 -0.0786  0.2216  1201.2425  0.089118 -489.899680 -489.891815 -489.890871 -489.933362  26.495 -1349.170078 -1355.788415 -1362.899347 -1260.035562
128445  gdb_128446              COC(=O)c1cc[nH]n1       4.68045    1.064410    0.871950   2.9535   69.94 -0.2586 -0.0231  0.2355  1267.6006  0.114130 -453.996301 -453.988213 -453.987269 -454.029765  28.518 -1546.133858 -1554.389994 -1562.686918 -1443.747607
128446  gdb_128447              COC(=O)c1nc[nH]n1       4.75918    1.089180    0.891300   4.0609   65.40 -0.2726 -0.0345  0.2382  1230.1038  0.102448 -470.051926 -470.043980 -470.043036 -470.085525  27.337 -1432.434875 -1439.890937 -1447.594865 -1336.510711
128447  gdb_128448              COC(=O)c1cn[nH]n1       4.82094    1.057040    0.871710   1.8166   65.56 -0.2819 -0.0405  0.2413  1247.8998  0.102661 -470.036322 -470.028397 -470.027453 -470.069756  27.248 -1422.643224 -1430.112464 -1437.816392 -1326.615522
128448  gdb_128449                 COC(=O)c1ccon1       4.72903    1.057980    0.869290   1.0155   65.45 -0.2781 -0.0515  0.2266  1254.0119  0.100767 -473.842224 -473.834240 -473.833296 -473.875784  27.625 -1461.720092 -1469.152936 -1476.856864 -1366.131646
128449  gdb_128450                 COC(=O)c1ncon1       4.81386    1.080880    0.887630   0.9525   61.01 -0.2924 -0.0640  0.2284  1217.8538  0.089108 -489.900119 -489.892252 -489.891307 -489.933891  26.516 -1349.445554 -1356.062637 -1363.172941 -1260.367514
128450  gdb_128451                 COC(=O)c1cnon1       4.83218    1.048780    0.866460   2.6021   61.62 -0.3030 -0.0761  0.2269  1238.7256  0.088601 -489.865051 -489.857162 -489.856217 -489.898606  26.767 -1327.440069 -1334.043346 -1341.153650 -1238.225859
128451  gdb_128452                 COC(=O)c1nnon1       4.85960    1.073920    0.884460   3.0525   58.15 -0.3090 -0.0949  0.2141  1204.0549  0.075861 -505.902643 -505.894738 -505.893794 -505.936402  26.377 -1202.425216 -1208.129273 -1214.647208 -1119.716392
128452  gdb_128453                 COC(=O)n1cccn1       4.65364    1.146120    0.925000   0.0627   70.44 -0.2587 -0.0286  0.2301  1209.1719  0.113797 -453.995582 -453.987624 -453.986680 -454.028842  28.009 -1545.682679 -1554.020391 -1562.317315 -1443.168416
128453  gdb_128454                 COC(=O)n1ccnn1       4.71991    1.143850    0.926110   2.5693   65.88 -0.2745 -0.0500  0.2245  1189.3159  0.101444 -470.027963 -470.020069 -470.019125 -470.061294  27.228 -1417.397876 -1424.886569 -1432.590497 -1321.305541
128454  gdb_128455                 COC(=O)n1cncn1       4.79901    1.138090    0.925310   2.4025   65.28 -0.2831 -0.0441  0.2391  1188.5940  0.102361 -470.054543 -470.046715 -470.045771 -470.087824  26.815 -1434.077066 -1441.607174 -1449.311102 -1337.953354
128455  gdb_128456                 COC(=O)n1cnnc1       4.74937    1.113470    0.907180   5.4904   64.39 -0.2686 -0.0431  0.2256  1202.3778  0.101841 -470.046719 -470.038805 -470.037861 -470.080091  27.187 -1429.167435 -1436.643577 -1444.347505 -1333.100827
128456  gdb_128457                 COC(=O)n1cnnn1       4.82469    1.135790    0.924750   4.7236   61.29 -0.2996 -0.0649  0.2347  1171.8292  0.089353 -486.066937 -486.059125 -486.058181 -486.100307  26.336 -1293.250241 -1299.901209 -1307.012141 -1203.559752
128457  gdb_128458                 COC(=O)n1nccn1       4.71514    1.168670    0.942120   1.9757   66.86 -0.2854 -0.0479  0.2375  1177.2854  0.101945 -470.030032 -470.022189 -470.021245 -470.063410  26.926 -1418.696193 -1426.216888 -1433.920816 -1322.633350
128458  gdb_128459                 COC(=O)n1ncnn1       4.79332    1.164630    0.942570   1.9117   62.19 -0.2986 -0.0700  0.2286  1158.5496  0.089633 -486.065510 -486.057730 -486.056786 -486.098986  26.120 -1292.354785 -1299.025834 -1306.136766 -1202.730813
128459  gdb_128460                 COC(=O)n1nnnn1       4.88778    1.154570    0.939520   4.9361   58.19 -0.3217 -0.0899  0.2318  1144.0567  0.076646 -502.083693 -502.075930 -502.074985 -502.117282  25.626 -1155.160610 -1160.953146 -1167.470454 -1071.984920
128460  gdb_128461                COC(C)C1=CC=NN1       3.63158    1.081790    0.872300   3.6361   78.21 -0.2298  0.0287  0.2586  1339.6047  0.160108 -419.221374 -419.212297 -419.211353 -419.256138  32.730 -1823.359804 -1834.550172 -1845.219080 -1695.303415
128461  gdb_128462                COC(C)C1=CC=NO1       3.75755    0.998830    0.946100   3.7734   75.22 -0.2578 -0.0123  0.2455  1317.3429  0.146583 -439.069243 -439.060231 -439.059287 -439.104086  31.895 -1740.167171 -1750.509774 -1760.585686 -1618.897919
128462  gdb_128463                COC(C)C1=CN=NN1       3.82312    1.033110    0.864050   5.7422   74.36 -0.2490  0.0025  0.2515  1336.5576  0.147596 -435.253580 -435.244517 -435.243573 -435.288679  31.967 -1694.965187 -1705.275160 -1715.351072 -1573.496388
128463  gdb_128464                COC(C)C1=CN=NO1       3.82796    0.989900    0.945170   4.8595   71.61 -0.2723 -0.0385  0.2338  1299.0191  0.134020 -455.110779 -455.101756 -455.100812 -455.145685  31.460 -1617.627213 -1627.073734 -1636.556650 -1502.774868
128464  gdb_128465                COC(C)C1=CNN=C1       3.77391    0.951090    0.902600   3.0367   78.07 -0.2363  0.0251  0.2614  1371.7706  0.159701 -419.216492 -419.207266 -419.206321 -419.251947  32.972 -1820.296305 -1831.393174 -1842.061455 -1692.673525
128465  gdb_128466                COC(C)C1=CNN=N1       3.84418    1.045250    0.868520   3.4115   74.26 -0.2478  0.0030  0.2508  1330.5338  0.147729 -435.257307 -435.248332 -435.247387 -435.291947  31.945 -1697.303913 -1707.669107 -1717.744392 -1575.547087
128466  gdb_128467                COC(C)C1=CON=C1       3.76839    1.015200    0.848590   3.9851   73.90 -0.2527 -0.0071  0.2456  1356.4974  0.146744 -439.067654 -439.058697 -439.057753 -439.102355  31.842 -1739.170059 -1749.547175 -1759.623087 -1617.811701
128467  gdb_128468                COC(C)C1=CON=N1       3.82288    1.041080    0.866830   3.9326   70.63 -0.2649 -0.0360  0.2289  1317.3163  0.134166 -455.112106 -455.103185 -455.102241 -455.146697  31.389 -1618.459918 -1627.970444 -1637.453360 -1503.409908
128468  gdb_128469                COC(C)C1=NC=NO1       2.90469    1.242920    1.087230   1.7997   69.85 -0.2760 -0.0292  0.2468  1171.2784  0.135211 -455.136708 -455.127871 -455.126927 -455.171551  30.718 -1633.897894 -1643.461131 -1652.944047 -1519.006016
128469  gdb_128470                COC(C)C1=NNC=C1       3.75975    1.058430    0.861100   1.2551   78.17 -0.2362  0.0255  0.2617  1352.0144  0.159705 -419.219973 -419.210814 -419.209870 -419.255014  33.044 -1822.480664 -1833.619576 -1844.288484 -1694.598095
128470  gdb_128471                COC(C)C1=NNC=N1       2.85849    1.278550    1.010300   3.1434   73.57 -0.2463  0.0035  0.2498  1210.3643  0.148453 -435.282597 -435.273657 -435.272713 -435.317760  31.664 -1713.173616 -1723.560773 -1733.636685 -1591.744977
128471  gdb_128472                COC(C)C1=NNN=C1       3.80584    1.056120    0.868490   1.4273   73.84 -0.2537 -0.0013  0.2524  1327.4368  0.148344 -435.261910 -435.252928 -435.251983 -435.296875  31.724 -1700.192337 -1710.553138 -1720.628423 -1578.639452
128472  gdb_128473                COC(C)C1=NOC=C1       3.79722    0.997650    0.903700   2.4087   74.17 -0.2573 -0.0077  0.2496  1333.7702  0.146499 -439.070333 -439.061286 -439.060342 -439.105672  32.005 -1740.851156 -1751.171796 -1761.247708 -1619.893148
128473  gdb_128474                COC(C)C1=NOC=N1       2.93323    1.286570    0.962400   1.8823   69.87 -0.2608 -0.0293  0.2316  1212.7759  0.135232 -455.133838 -455.125054 -455.124110 -455.168476  30.799 -1632.096943 -1641.693438 -1651.176354 -1517.076426
128474  gdb_128475                COC(C)C1=NON=C1       3.78535    1.059470    0.861160   4.2313   70.24 -0.2738 -0.0422  0.2317  1314.8466  0.134510 -455.094961 -455.086093 -455.085149 -455.129953  31.055 -1607.701276 -1617.245060 -1626.727976 -1492.902897
128475  gdb_128476                COC(C)C1=NON=N1       2.89952    1.282140    0.985980   2.3348   66.67 -0.2775 -0.0751  0.2024  1187.2108  0.122136 -471.137436 -471.128647 -471.127703 -471.172243  30.441 -1485.750549 -1494.454727 -1503.344647 -1377.213455
128476  gdb_128477               Cc1c(n[nH]c1OC)C       2.93935    1.275470    0.950740   2.4253   79.01 -0.2194  0.0372  0.2567  1271.1182  0.158410 -419.229122 -419.219183 -419.218239 -419.264586  34.764 -1828.221744 -1838.871199 -1849.540107 -1700.604611
128477  gdb_128478                  Cc1c(noc1OC)C       3.14546    1.259980    0.915050   2.1467   76.63 -0.2155  0.0186  0.2341  1281.8457  0.145712 -439.090096 -439.080409 -439.079465 -439.125150  33.619 -1753.252616 -1763.171651 -1773.247563 -1632.115768
128478  gdb_128479               Cc1c(n[nH]c1OC)N       2.96330    1.288370    0.958190   1.5661   75.65 -0.1968  0.0423  0.2391  1235.8091  0.147646 -435.277986 -435.268214 -435.267270 -435.313012  34.601 -1710.280172 -1720.145241 -1730.221153 -1588.765564
128479  gdb_128480                  Cc1c(noc1OC)N       3.16962    1.278620    0.922800   2.1229   73.15 -0.2118  0.0307  0.2425  1243.3042  0.135240 -455.140073 -455.130702 -455.129758 -455.174525  33.226 -1636.009462 -1645.237609 -1654.720525 -1520.872228
128480  gdb_128481               Cc1c([nH]nc1O)OC       2.97817    1.308730    0.957900   2.1813   71.49 -0.2132  0.0382  0.2514  1207.1287  0.135412 -455.158691 -455.149212 -455.148268 -455.193713  33.372 -1647.692424 -1656.852801 -1666.335717 -1532.912871
128481  gdb_128482                  Cc1c(noc1OC)O       3.17864    1.282800    0.924550   1.5110   69.14 -0.2195  0.0238  0.2432  1219.9027  0.122903 -475.019249 -475.010096 -475.009152 -475.054041  31.867 -1572.462253 -1580.938644 -1589.828564 -1464.275936
128482  gdb_128483                  Cc1cnn(c1OC)C       2.02958    1.833620    1.023560   2.7509   79.53 -0.2160  0.0324  0.2484  1190.4405  0.158687 -419.221118 -419.211206 -419.210262 -419.257050  33.976 -1823.199162 -1833.865560 -1844.534468 -1695.875703
128483  gdb_128484                  Cc1c(cnn1C)OC       3.21799    1.244210    0.912760   1.4138   80.67 -0.1975  0.0288  0.2263  1292.7808  0.158766 -419.221129 -419.211374 -419.210429 -419.256371  33.942 -1823.206064 -1833.970981 -1844.639262 -1695.449624
128484  gdb_128485                  Cc1c(nnn1C)OC       3.26880    1.270270    0.930840   3.3332   76.85 -0.2105  0.0070  0.2176  1260.6993  0.146985 -435.266630 -435.257085 -435.256141 -435.301421  32.938 -1703.154180 -1713.161693 -1723.237605 -1581.492107
128485  gdb_128486                Cc1c(n(nn1)C)OC       2.16931    1.777330    1.001060   4.7344   75.72 -0.2196  0.0173  0.2368  1180.9994  0.146816 -435.259873 -435.250211 -435.249267 -435.295328  33.050 -1698.914102 -1708.848197 -1718.924109 -1577.668695
128486  gdb_128487             Cc1c(c(n[nH]1)C)OC       1.95368    1.803300    0.997860   2.2155   79.39 -0.2173  0.0288  0.2462  1216.1833  0.158412 -419.227791 -419.217831 -419.216887 -419.263119  34.789 -1827.386529 -1838.022807 -1848.691715 -1699.684055
128487  gdb_128488             Cc1c(c(n[nH]1)N)OC       2.01242    1.805950    1.009880   1.3162   75.87 -0.1973  0.0352  0.2324  1180.4140  0.147854 -435.276964 -435.267275 -435.266331 -435.311494  34.559 -1709.638858 -1719.556010 -1729.631922 -1587.813006
128488  gdb_128489             Cc1c(c(n[nH]1)O)OC       2.09526    1.767420    1.001290   1.8903   72.17 -0.2060  0.0301  0.2362  1165.3375  0.135359 -455.155717 -455.146243 -455.145299 -455.190230  33.514 -1645.826213 -1654.989727 -1664.472643 -1530.727257
128489  gdb_128490                Cc1c(c(on1)C)OC       1.97016    1.796420    0.999920   3.1247   75.79 -0.2354 -0.0004  0.2350  1200.8662  0.145390 -439.081472 -439.071785 -439.070841 -439.116519  33.644 -1747.840978 -1757.760013 -1767.835925 -1626.699738
128490  gdb_128491                Cc1c(c(no1)N)OC       2.03496    1.800230    1.014210   2.9276   72.31 -0.2299  0.0092  0.2391  1163.1559  0.135071 -455.131879 -455.122601 -455.121657 -455.166015  33.177 -1630.867653 -1640.154159 -1649.637075 -1515.532126
128491  gdb_128492                Cc1c(c(no1)O)OC       2.13057    1.752560    1.004510   2.0157   68.79 -0.2308  0.0027  0.2335  1149.3617  0.122655 -475.009111 -475.000069 -474.999125 -475.043288  31.941 -1566.100567 -1574.646612 -1583.536532 -1457.528332
128492  gdb_128493              COc1c(cn[nH]1)C#C       2.34562    1.547630    0.938040   3.7081   77.92 -0.2079  0.0205  0.2284  1189.0375  0.112543 -416.782488 -416.773988 -416.773043 -416.815912  30.949 -1548.640129 -1556.638358 -1564.934655 -1446.484801
128493  gdb_128494              COc1c(cn[nH]1)C#N       2.35011    1.557130    0.942260   6.4428   71.71 -0.2396 -0.0012  0.2384  1161.4250  0.102641 -432.889725 -432.881703 -432.880759 -432.922864  28.491 -1467.328140 -1474.737139 -1482.441067 -1371.371346
128494  gdb_128495                 COc1c(cno1)C#C       2.45537    1.521140    0.944900   2.1470   74.69 -0.2214 -0.0055  0.2159  1169.7613  0.099543 -436.640380 -436.632077 -436.631132 -436.673696  29.773 -1471.737018 -1478.970315 -1486.673615 -1376.251484
128495  gdb_128496                 COc1c(cno1)C#N       2.45560    1.531440    0.948910   3.9648   68.65 -0.2547 -0.0264  0.2283  1142.3767  0.089483 -452.745593 -452.737717 -452.736773 -452.778675  27.457 -1389.154951 -1395.767014 -1402.877946 -1299.899954
128496  gdb_128497              COc1c(cn[nH]1)C=O       2.70813    1.334190    0.899010   6.5129   71.92 -0.2369 -0.0276  0.2093  1220.6997  0.113210 -453.963681 -453.955378 -453.954434 -453.997135  29.289 -1525.664514 -1533.785736 -1542.082660 -1423.271988
128497  gdb_128498                 COc1c(cno1)C=O       2.83445    1.319990    0.905780   4.3818   68.74 -0.2524 -0.0415  0.2109  1200.8455  0.100070 -473.821572 -473.813412 -473.812468 -473.854989  28.260 -1448.760776 -1456.083179 -1463.787107 -1353.082596
128498  gdb_128499               COC1=C(C=O)N=NO1       2.82340    1.180950    0.837060   2.8581   68.51 -0.2657 -0.0842  0.1815  1271.7250  0.086194 -489.900927 -489.891703 -489.890759 -489.935920  30.151 -1349.952582 -1355.718134 -1362.829066 -1261.640730
128499  gdb_128500        COC1=C(C[NH3+])N=N[N-]1       2.86681    1.234960    0.888950   4.1542   72.38 -0.2136  0.0058  0.2193  1287.6974  0.137758 -451.307457 -451.298595 -451.297650 -451.341726  31.366 -1580.169318 -1589.716240 -1599.198529 -1464.557060
128500  gdb_128501                  COc1c(nno1)CN       2.51878    1.321050    0.918580   3.6010   69.50 -0.2305 -0.0261  0.2045  1251.0951  0.123361 -471.164730 -471.155549 -471.154605 -471.199719  31.700 -1502.877780 -1511.335974 -1520.225894 -1394.454892
128501  gdb_128502                    COc1cnoc1CN       2.39830    1.337700    0.911660   3.2243   72.69 -0.2220 -0.0135  0.2085  1273.0873  0.136283 -455.112855 -455.103860 -455.102916 -455.147757  31.648 -1618.929922 -1628.394013 -1637.876929 -1504.075067
128502  gdb_128503                  COc1c(onn1)CN       2.08430    1.646130    0.959520   2.7353   68.75 -0.2336 -0.0372  0.1964  1191.1935  0.123919 -471.159888 -471.150936 -471.149992 -471.194936  31.006 -1499.839381 -1508.441275 -1517.331195 -1391.453517
128503  gdb_128504               COc1c(cn[nH]1)CO       2.23909    1.423480    0.927650   3.4383   72.44 -0.2119  0.0397  0.2516  1249.4293  0.136293 -455.138241 -455.129046 -455.128102 -455.173472  32.168 -1634.859865 -1644.198454 -1653.681370 -1520.211461
128504  gdb_128505                  COc1c(cno1)CO       2.49959    1.324680    0.913830   3.2897   69.28 -0.2263  0.0086  0.2349  1248.2931  0.123367 -474.997642 -474.988663 -474.987719 -475.032791  30.965 -1558.903666 -1567.489244 -1576.379164 -1450.941370
128505  gdb_128506                  COc1c(nno1)CO       2.36600    1.397610    0.936800   2.8725   66.16 -0.2426 -0.0291  0.2136  1211.6530  0.110489 -491.043208 -491.034124 -491.033180 -491.078129  30.994 -1438.892570 -1446.523079 -1454.820003 -1337.164576
128506  gdb_128507                 COc1cn[nH]c1CO       2.72621    1.249700    0.874020   2.7482   72.28 -0.2022  0.0252  0.2273  1290.7352  0.136577 -455.139651 -455.130600 -455.129655 -455.174351  31.916 -1635.744653 -1645.173603 -1654.655892 -1520.763041
128507  gdb_128508               COc1c([nH]nn1)CO       2.95207    1.227710    0.882720   4.2502   68.74 -0.2156  0.0046  0.2201  1266.0746  0.124574 -471.183600 -471.174675 -471.173731 -471.218245  30.870 -1514.718875 -1523.337711 -1532.227631 -1406.080124
128508  gdb_128509                    COc1cnoc1CO       2.17371    1.695480    1.009940   2.5249   67.21 -0.2492 -0.0156  0.2336  1135.1596  0.123397 -474.989099 -474.980348 -474.979403 -475.023429  30.775 -1553.542857 -1562.271507 -1571.160799 -1445.066631
128509  gdb_128510                  COc1c(onn1)CO       2.04348    1.745670    0.967580   2.8246   64.97 -0.2412 -0.0420  0.1991  1155.8604  0.111033 -491.036650 -491.027843 -491.026898 -491.071386  30.259 -1434.777366 -1442.581695 -1450.877992 -1332.933282
128510  gdb_128511             Cc1c(c([nH]n1)OC)N       3.00181    1.318670    0.944210   2.0421   75.46 -0.2062  0.0439  0.2501  1239.0407  0.147886 -435.272457 -435.262713 -435.261769 -435.307644  34.389 -1706.810675 -1716.693314 -1726.769226 -1585.397096
128511  gdb_128512                Cc1c(c(on1)OC)N       3.23135    1.260160    0.920310   2.8719   73.25 -0.2013  0.0180  0.2193  1254.5679  0.134806 -455.130621 -455.121036 -455.120092 -455.165505  33.362 -1630.078247 -1639.172107 -1648.655023 -1515.212097
128512  gdb_128513             COc1c(c(n[nH]1)N)N       3.05708    1.286680    0.962750   2.0491   72.50 -0.1847  0.0412  0.2259  1210.9062  0.136818 -451.320474 -451.310771 -451.309827 -451.355723  34.260 -1588.337603 -1597.356790 -1606.839706 -1473.340304
128513  gdb_128514                COc1c(c(no1)N)N       3.26036    1.278140    0.928550   2.8399   69.40 -0.2087  0.0300  0.2387  1215.4586  0.124543 -471.182170 -471.173041 -471.172097 -471.216145  32.832 -1513.821537 -1522.312361 -1531.202281 -1404.762355
128514  gdb_128515             COc1c(c(n[nH]1)O)N       3.06587    1.347800    0.946430   1.2596   67.47 -0.2047  0.0501  0.2548  1179.3507  0.124812 -471.202390 -471.193045 -471.192101 -471.237777  33.031 -1526.509769 -1534.865051 -1543.754971 -1418.336630
128515  gdb_128516                COc1c(c(no1)O)N       3.27870    1.282620    0.928820   2.0869   65.96 -0.1933  0.0246  0.2179  1192.9089  0.111793 -491.057902 -491.048751 -491.047807 -491.092835  31.815 -1448.113187 -1455.701653 -1463.998577 -1346.392723
128516  gdb_128517                Cn1c(c(cn1)N)OC       2.15096    1.783710    1.019570   2.0221   76.16 -0.1985  0.0362  0.2347  1165.1363  0.148049 -435.264278 -435.254576 -435.253632 -435.299662  33.641 -1701.678279 -1711.587273 -1721.663185 -1580.388319
128517  gdb_128518                Cn1c(c(cn1)OC)N       3.31285    1.246840    0.919500   2.1056   77.00 -0.1898  0.0341  0.2239  1264.5799  0.148094 -435.265905 -435.256351 -435.255406 -435.300673  33.590 -1702.699236 -1712.701102 -1722.776386 -1581.022731
128518  gdb_128519                Cn1c(c(nn1)OC)N       3.37088    1.271860    0.937530   3.5604   73.20 -0.2017  0.0121  0.2138  1232.4452  0.136162 -451.310269 -451.300839 -451.299894 -451.344880  32.649 -1581.933874 -1591.124371 -1600.606659 -1466.536224
128519  gdb_128520                Cn1c(c(nn1)N)OC       2.14931    1.820430    1.025060   3.6290   72.37 -0.2091  0.0147  0.2238  1143.2187  0.136183 -451.306824 -451.297392 -451.296448 -451.341647  32.598 -1579.772105 -1588.961347 -1598.444263 -1464.507487
128520  gdb_128521             Cc1c(c([nH]n1)N)OC       1.96777    1.827200    1.002840   2.3356   75.83 -0.1975  0.0396  0.2371  1185.2138  0.147715 -435.272731 -435.263027 -435.262082 -435.307362  34.518 -1706.982612 -1716.890352 -1726.965636 -1585.220138
128521  gdb_128522               COc1c([nH]nc1N)N       2.02722    1.828940    1.014710   1.9955   72.27 -0.1935  0.0457  0.2392  1149.7734  0.137114 -451.322119 -451.312632 -451.311688 -451.356161  34.283 -1589.369855 -1598.524584 -1608.007500 -1473.615153
128522  gdb_128523               COc1c([nH]nc1O)N       2.09001    1.802370    1.008380   1.8091   68.51 -0.1980  0.0399  0.2379  1133.5220  0.124636 -471.201178 -471.191932 -471.190987 -471.235114  33.190 -1525.749228 -1534.166634 -1543.055926 -1416.665573
128523  gdb_128524                Cc1c(c(on1)N)OC       1.94620    1.856170    1.008570   3.2289   72.49 -0.2066  0.0168  0.2234  1168.1832  0.134633 -455.130438 -455.120996 -455.120052 -455.164977  33.474 -1629.963413 -1639.147007 -1648.629923 -1514.880772
128524  gdb_128525                  COc1c(noc1N)N       2.02024    1.848810    1.022210   3.2022   68.91 -0.2037  0.0286  0.2323  1131.1676  0.124286 -471.180807 -471.171742 -471.170798 -471.214550  33.021 -1512.966242 -1521.497227 -1530.387147 -1403.761478
128525  gdb_128526                  COc1c(onc1O)N       2.09871    1.805930    1.015480   2.1053   65.33 -0.2069  0.0221  0.2290  1115.8893  0.111941 -491.058006 -491.049227 -491.048282 -491.091612  31.743 -1448.178448 -1456.000348 -1464.296644 -1345.625280
128526  gdb_128527              COc1c(nn[nH]1)C#C       2.41481    1.545520    0.948130   5.9041   74.56 -0.2208  0.0014  0.2222  1164.6163  0.100268 -432.814622 -432.806329 -432.805384 -432.847946  29.876 -1420.200332 -1427.439275 -1435.142576 -1324.359627
128527  gdb_128528               COC1=C(N=NO1)C#C       2.30175    1.382360    0.868390   2.1085   75.24 -0.2293 -0.0752  0.1541  1240.0612  0.085537 -452.713448 -452.704031 -452.703087 -452.748428  31.708 -1368.983675 -1374.628746 -1381.739677 -1280.919689
128528  gdb_128529               COC1=C(N=NO1)C#N       2.32599    1.384890    0.872840   2.3076   69.14 -0.2673 -0.1003  0.1669  1213.7307  0.075387 -468.815843 -468.806827 -468.805882 -468.850680  29.453 -1284.633287 -1289.640809 -1296.158118 -1202.856942
128529  gdb_128530                COc1cn[nH]c1C#C       2.33624    1.537990    0.932960   0.8068   79.80 -0.2097 -0.0150  0.1946  1194.2360  0.112782 -416.780813 -416.772429 -416.771485 -416.814046  30.669 -1547.589051 -1555.660072 -1563.956996 -1445.313869
128530  gdb_128531                COc1cn[nH]c1C#N       2.34823    1.542500    0.936540   3.6923   73.32 -0.2380 -0.0386  0.1994  1167.8319  0.102686 -432.884426 -432.876452 -432.875507 -432.917466  28.398 -1464.002970 -1471.442089 -1479.145390 -1367.984053
128531  gdb_128532                COc1cn[nH]c1C=O       2.78331    1.320640    0.900810   3.5104   73.59 -0.2342 -0.0569  0.1773  1220.1116  0.113543 -453.963988 -453.955829 -453.954885 -453.997239  28.948 -1525.857159 -1534.068742 -1542.365666 -1423.337249
128532  gdb_128533              COc1c([nH]nn1)C#C       2.50668    1.503570    0.945440   2.1999   76.26 -0.2224 -0.0322  0.1901  1167.8969  0.100808 -432.823965 -432.815750 -432.814805 -432.857121  29.563 -1426.063148 -1433.351038 -1441.054338 -1330.117022
128533  gdb_128534             Cc1c(c([nH]n1)OC)O       3.08038    1.267710    0.957630   3.2305   72.21 -0.2046  0.0315  0.2361  1230.4478  0.134864 -455.147879 -455.138206 -455.137262 -455.183233  33.721 -1640.907797 -1649.946437 -1659.429353 -1526.336576
128534  gdb_128535             COc1c(c(n[nH]1)N)O       3.07648    1.355560    0.954280   1.5874   68.21 -0.1992  0.0492  0.2484  1178.5216  0.124194 -471.198023 -471.188435 -471.187491 -471.233285  33.506 -1523.769437 -1531.972235 -1540.862155 -1415.517859
128535  gdb_128536             COc1c(c(n[nH]1)O)O       3.10687    1.354750    0.959150   1.0948   64.23 -0.1961  0.0434  0.2395  1154.4759  0.111559 -491.077550 -491.068078 -491.067133 -491.112440  32.778 -1460.442484 -1467.829520 -1476.125816 -1358.695037
128536  gdb_128537                Cn1c(c(cn1)O)OC       1.97407    1.927010    1.039430   3.6409   71.97 -0.2044  0.0267  0.2311  1134.8835  0.135206 -455.139452 -455.129949 -455.129004 -455.174793  32.799 -1635.619779 -1644.765095 -1654.247383 -1521.040400
128537  gdb_128538                Cn1c(c(cn1)OC)O       3.39038    1.244950    0.921230   1.8780   72.77 -0.1906  0.0393  0.2298  1245.8883  0.135317 -455.143255 -455.133717 -455.132773 -455.179275  32.803 -1638.006195 -1647.129549 -1656.612465 -1523.852896
128538  gdb_128539                Cn1c(c(nn1)OC)O       3.44926    1.269150    0.938770   3.0262   69.22 -0.2027  0.0141  0.2167  1213.9993  0.123487 -471.186221 -471.176948 -471.176004 -471.220900  31.847 -1516.363576 -1524.764039 -1533.653959 -1407.746160
128539  gdb_128540                Cn1c(c(nn1)O)OC       2.24687    1.796860    1.015570   3.3913   68.64 -0.2053  0.0116  0.2169  1124.7974  0.123565 -471.185999 -471.176751 -471.175807 -471.221270  31.760 -1516.224269 -1524.640420 -1533.530340 -1407.978339
128540  gdb_128541             Cc1c(c([nH]n1)O)OC       1.97689    1.830490    1.003570   2.2323   71.35 -0.2061  0.0413  0.2474  1164.8065  0.135255 -455.150527 -455.141108 -455.140163 -455.184979  33.433 -1642.569441 -1651.767468 -1661.249756 -1527.432207
128541  gdb_128542               COc1c(n[nH]c1O)N       2.03039    1.838080    1.017650   1.5959   67.74 -0.2011  0.0514  0.2525  1128.1550  0.124699 -471.199968 -471.190788 -471.189844 -471.233727  33.181 -1524.989942 -1533.448763 -1542.338683 -1415.795218
128542  gdb_128543               COc1c([nH]nc1O)O       2.09093    1.814190    1.011320   1.3996   63.97 -0.2058  0.0465  0.2523  1111.5050  0.112226 -491.079041 -491.070099 -491.069155 -491.112700  32.099 -1461.378100 -1469.097715 -1477.394639 -1358.858189
128543  gdb_128544                 COc1cn[nH]c1OC       1.98565    1.829940    0.997870   2.8230   71.16 -0.2050  0.0353  0.2403  1165.6204  0.135733 -455.129043 -455.119758 -455.118814 -455.164697  32.018 -1629.088038 -1638.370151 -1647.853067 -1514.705070
128544  gdb_128545                    COc1cnoc1OC       2.87468    1.298460    0.904740   1.7505   70.04 -0.2016  0.0052  0.2068  1255.9379  0.122874 -474.982718 -474.973759 -474.972815 -475.017709  30.806 -1549.538722 -1558.136850 -1567.026770 -1441.477279
128545  gdb_128546                  COc1c(onn1)OC       3.04323    1.287960    0.915460   2.7230   67.17 -0.2124 -0.0246  0.1878  1230.8030  0.110240 -491.029902 -491.020921 -491.019977 -491.064832  30.449 -1430.542935 -1438.238078 -1446.535002 -1328.820589
128546  gdb_128547                   COc1cnoc1C#C       2.36794    1.538760    0.938270   3.5201   76.92 -0.2246 -0.0418  0.1829  1176.1188  0.099505 -436.627537 -436.619326 -436.618381 -436.660821  29.554 -1463.677920 -1470.968947 -1478.672248 -1368.172305
128547  gdb_128548                   COc1cnoc1C#N       2.37754    1.543680    0.941620   5.8118   70.18 -0.2562 -0.0666  0.1896  1150.5424  0.089294 -452.728133 -452.720310 -452.719366 -452.761190  27.391 -1378.198644 -1384.843965 -1391.954897 -1288.927959
128548  gdb_128549                   COc1cnoc1C=O       2.74746    1.337860    0.904950   6.2139   70.15 -0.2528 -0.0757  0.1771  1203.3654  0.099927 -473.804503 -473.796404 -473.795460 -473.837892  28.165 -1438.049825 -1445.410506 -1453.114434 -1342.354075
128549  gdb_128550                 COc1c(onn1)C#C       2.53989    1.506240    0.951210   3.0628   73.69 -0.2366 -0.0634  0.1732  1149.5548  0.087330 -452.674579 -452.666473 -452.665529 -452.707813  28.733 -1344.593027 -1351.060762 -1358.171694 -1255.433411
128550  gdb_128551                 COc1c(onn1)C#N       2.54853    1.510460    0.954130   3.9239   67.05 -0.2689 -0.0892  0.1797  1124.4360  0.076973 -468.773203 -468.765452 -468.764508 -468.806238  26.681 -1257.876303 -1263.677624 -1270.195560 -1174.969187
128551  gdb_128552                 COc1c(onn1)C=O       2.94587    1.317410    0.915600   4.7112   66.70 -0.2656 -0.0940  0.1716  1178.1862  0.087596 -489.850391 -489.842330 -489.841386 -489.883844  27.460 -1318.240787 -1324.736132 -1331.847064 -1228.962571
128552  gdb_128553                  COc1cnn2c1CC2       3.94988    1.239500    0.960750   1.8144   77.44 -0.2022  0.0322  0.2345  1208.4032  0.137797 -417.972119 -417.964195 -417.963251 -418.005300  28.873 -1667.292668 -1677.429448 -1686.912364 -1551.613894
128553  gdb_128554                COc1c2n(nn1)CC2       4.19886    1.247640    0.979800   3.6788   73.77 -0.2161  0.0094  0.2255  1177.0452  0.125819 -434.014586 -434.006837 -434.005893 -434.047347  27.978 -1545.336921 -1554.694336 -1563.584256 -1435.771967
128554  gdb_128555               COC1=CC(=N)C=NN1       3.85187    1.176170    0.906300   5.5337   79.78 -0.1974 -0.0280  0.1694  1237.8115  0.125565 -434.058982 -434.050650 -434.049706 -434.093013  30.348 -1573.195811 -1582.187387 -1591.077307 -1464.427793
128555  gdb_128556               COC1=CC(=N)C=NO1       3.96300    1.194770    0.923380   2.7557   76.35 -0.2213 -0.0519  0.1694  1206.5149  0.112422 -453.913232 -453.905170 -453.904226 -453.946453  29.164 -1494.007313 -1502.279764 -1510.576688 -1391.468577
128556  gdb_128557               COC1=CC(=N)N=NN1       4.02228    1.176610    0.915740   6.6947   76.09 -0.2113 -0.0533  0.1580  1211.2121  0.112735 -450.085471 -450.077099 -450.076155 -450.119710  29.827 -1441.213725 -1449.291021 -1457.587945 -1338.953604
128557  gdb_128558               COC1=CC(=N)N=NO1       1.87215    1.022830    0.696550   1.9927   67.90 -0.2512 -0.0247  0.2265  1534.3188  0.094068 -470.060025 -470.048345 -470.047401 -470.102123  34.828 -1437.517070 -1442.630013 -1450.333941 -1346.926106
128558  gdb_128559               COC1=CC(=N)NN=C1       3.04910    1.308060    0.920730   1.8486   77.82 -0.2057 -0.0411  0.1647  1215.3026  0.126233 -434.071283 -434.063403 -434.062459 -434.103757  29.793 -1580.914799 -1590.190010 -1599.079930 -1471.169750
128559  gdb_128560               COC1=CC(=N)NN=N1       4.04315    1.188710    0.923980   1.8268   76.00 -0.2206 -0.0693  0.1513  1205.2568  0.113540 -450.099501 -450.091564 -450.090620 -450.132299  29.092 -1450.017677 -1458.367939 -1466.664863 -1346.853315
128560  gdb_128561               COC1=CC(=N)ON=C1       3.13519    1.294810    0.921750   4.1769   73.96 -0.2300 -0.0622  0.1677  1199.6243  0.112577 -453.919705 -453.911854 -453.910909 -453.952318  29.106 -1498.069178 -1506.474034 -1514.770330 -1395.148917
128561  gdb_128562               COC1=CC(=N)ON=N1       4.09396    1.186240    0.925130   3.2059   72.69 -0.2405 -0.0942  0.1463  1189.9362  0.099433 -469.952215 -469.944132 -469.943188 -469.985421  28.915 -1369.865325 -1377.235418 -1384.939346 -1273.694550
128562  gdb_128563              COc1cc(n[nH]1)C#C       6.95403    0.882070    0.786730   3.7820   78.83 -0.2196  0.0004  0.2200  1387.8209  0.112366 -416.780407 -416.771946 -416.771002 -416.813730  30.916 -1547.334283 -1555.356985 -1563.653909 -1445.115576
128563  gdb_128564              COc1cc(n[nH]1)C#N       6.96377    0.882850    0.787490   7.6926   72.45 -0.2421 -0.0238  0.2183  1357.3724  0.102249 -432.885839 -432.877805 -432.876861 -432.918923  28.633 -1464.889640 -1472.291109 -1479.995037 -1368.898333
128564  gdb_128565                 COc1cc(no1)C#C       7.26602    0.893930    0.800040   2.4057   75.12 -0.2360 -0.0270  0.2090  1355.9728  0.099450 -436.637334 -436.629057 -436.628113 -436.670593  29.680 -1469.825626 -1477.075237 -1484.779165 -1374.304323
128565  gdb_128566                 COc1cc(no1)C#N       7.26829    0.894770    0.800750   5.9124   69.02 -0.2577 -0.0528  0.2049  1326.1717  0.089093 -452.739295 -452.731380 -452.730436 -452.772348  27.620 -1385.202900 -1391.790489 -1398.901421 -1295.929704
128566  gdb_128567                 COc1cc(=O)cno1       3.97394    1.193060    0.922960   4.3669   70.03 -0.2440 -0.0602  0.1839  1184.5689  0.100066 -473.811067 -473.803174 -473.802229 -473.843995  28.296 -1442.168794 -1449.658742 -1457.362042 -1346.183763
128567  gdb_128568               COC1=CC(=O)N=NO1       1.76326    0.996710    0.651330   2.5261   61.74 -0.2607 -0.0539  0.2069  1587.6304  0.082378 -489.960319 -489.948747 -489.947802 -490.003760  33.568 -1387.221596 -1391.513758 -1398.624062 -1304.210941
128568  gdb_128569              COc1cc(=O)[nH]nc1       3.09655    1.301480    0.921730   3.5352   71.96 -0.2350 -0.0494  0.1856  1193.4796  0.114378 -453.979423 -453.971792 -453.970847 -454.011730  28.470 -1535.542761 -1544.085668 -1552.381965 -1432.430482
128569  gdb_128570               COC1=CC(=O)NN=N1       4.10263    1.186480    0.925700   2.7441   69.80 -0.2495 -0.0770  0.1725  1180.9332  0.101673 -470.007587 -469.999902 -469.998958 -470.040152  27.803 -1404.611753 -1412.231595 -1419.935523 -1308.038745
128570  gdb_128571                 COc1cc(=O)onc1       3.15051    1.295160    0.923250   6.1475   68.10 -0.2607 -0.0725  0.1883  1178.2692  0.100514 -473.822430 -473.814771 -473.813827 -473.854883  28.049 -1449.299179 -1456.935963 -1464.639891 -1353.016081
128571  gdb_128572               COC1=CC(=O)ON=N1       4.12702    1.187190    0.927390   5.0851   66.45 -0.2700 -0.1029  0.1671  1166.0507  0.087483 -489.854555 -489.846715 -489.845770 -489.887446  27.775 -1320.853734 -1327.487759 -1334.598064 -1231.222859
128572  gdb_128573                Cc1cc(n(n1)C)OC       2.58356    1.343490    0.898920   2.7563   80.57 -0.2080  0.0441  0.2521  1314.5908  0.158695 -419.228473 -419.218652 -419.217708 -419.263920  34.138 -1827.814490 -1838.537992 -1849.206900 -1700.186690
128573  gdb_128574              COc1cc(n[nH]1)C=O       6.83265    0.859950    0.767580   6.2486   72.25 -0.2321 -0.0438  0.1883  1404.0073  0.112814 -453.956805 -453.948494 -453.947550 -453.990348  29.361 -1521.349762 -1529.465964 -1537.762888 -1419.013085
128574  gdb_128575                 COc1cc(no1)C=O       6.96943    0.874790    0.781090   5.0527   68.15 -0.2462 -0.0688  0.1774  1371.4883  0.099469 -473.810615 -473.802326 -473.801382 -473.844334  28.505 -1441.885160 -1449.126614 -1456.830542 -1346.396488
128575  gdb_128576               COc1cc(n[nH]1)CO       5.09028    0.874760    0.767300   2.2931   72.74 -0.2105  0.0377  0.2482  1458.6237  0.136017 -455.140989 -455.131808 -455.130864 -455.175783  32.401 -1636.584260 -1645.931634 -1655.414550 -1521.661634
128576  gdb_128577                  COc1cc(no1)CO       5.31735    0.884630    0.779220   1.3425   69.43 -0.2255  0.0088  0.2343  1427.0759  0.123172 -475.000678 -474.991731 -474.990787 -475.035260  31.154 -1560.808783 -1569.414442 -1578.304362 -1452.490690
128577  gdb_128578                Cn1c(cc(n1)N)OC       2.59610    1.363180    0.905260   2.5982   77.15 -0.1882  0.0521  0.2403  1274.9264  0.148094 -435.277028 -435.267454 -435.266510 -435.312425  33.815 -1709.679018 -1719.668334 -1729.744246 -1588.397216
128578  gdb_128579                Cn1c(cc(n1)O)OC       2.61268    1.365570    0.907140   2.4270   72.63 -0.2028  0.0463  0.2491  1248.9556  0.135870 -455.157678 -455.148466 -455.147522 -455.192518  32.517 -1647.056758 -1656.384679 -1665.867595 -1532.162997
128579  gdb_128580               COc1cc(n[nH]1)OC       6.42520    0.875280    0.777960   3.0754   72.74 -0.2089  0.0508  0.2597  1444.1932  0.135675 -455.142322 -455.133064 -455.132120 -455.176860  32.324 -1637.420730 -1646.719785 -1656.202701 -1522.337462
128580  gdb_128581                  COc1cc(on1)OC       6.49631    0.893280    0.793170   1.0636   69.66 -0.2267  0.0232  0.2499  1408.9799  0.123261 -475.002560 -474.993770 -474.992825 -475.036616  30.725 -1561.989755 -1570.693933 -1579.583225 -1453.341592
128581  gdb_128582                   COc1ccnn1C=O       2.68720    1.451580    0.948180   6.1299   71.43 -0.2384 -0.0374  0.2010  1170.6672  0.113098 -453.966383 -453.958307 -453.957363 -453.999503  28.687 -1527.360044 -1535.623710 -1543.920634 -1424.757929
128582  gdb_128583                 COC1=CC=NNC1=N       2.75662    1.539870    0.994240   2.4211   78.33 -0.2011 -0.0347  0.1665  1139.9155  0.126397 -434.067671 -434.059834 -434.058890 -434.100089  29.616 -1578.648237 -1587.950430 -1596.840350 -1468.868047
128583  gdb_128584                COc1ccn[nH]c1=O       2.77686    1.541070    0.997370   4.0583   72.67 -0.2243 -0.0441  0.1802  1120.9251  0.114560 -453.975162 -453.967553 -453.966609 -454.007420  28.323 -1532.868945 -1541.425658 -1549.722582 -1429.725918
128584  gdb_128585                 COC1=CC=NOC1=N       2.81605    1.527960    0.996820   4.5545   74.35 -0.2288 -0.0570  0.1718  1123.8750  0.112675 -453.916611 -453.908766 -453.907822 -453.949241  28.971 -1496.127666 -1504.536286 -1512.833210 -1393.218072
128585  gdb_128586                   COc1ccnoc1=O       2.83840    1.532880    1.001720   6.4164   68.78 -0.2513 -0.0689  0.1824  1104.2200  0.100583 -473.817654 -473.809995 -473.809051 -473.850092  27.956 -1446.302196 -1453.938981 -1461.642909 -1350.009685
128586  gdb_128587                Cc1c(cn(n1)C)OC       2.41267    1.379360    0.892580   2.9035   81.16 -0.2000  0.0309  0.2309  1320.8765  0.158552 -419.222150 -419.212365 -419.211421 -419.257446  34.142 -1823.846751 -1834.592843 -1845.261751 -1696.124197
128587  gdb_128588                Cn1cc(c(n1)N)OC       2.49281    1.377700    0.898860   2.6149   77.93 -0.1805  0.0369  0.2174  1288.4620  0.147950 -435.268895 -435.259401 -435.258457 -435.303425  33.898 -1704.575488 -1714.615004 -1724.690916 -1582.749635
128588  gdb_128589                Cn1cc(c(n1)O)OC       2.47892    1.387860    0.900350   2.9960   73.58 -0.1927  0.0304  0.2231  1268.7876  0.135659 -455.146099 -455.136958 -455.136014 -455.180299  32.605 -1639.790831 -1649.163305 -1658.646222 -1524.495465
128589  gdb_128590                 COc1cnn(c1)C=O       6.80730    0.879350    0.782640   4.4089   73.58 -0.2318 -0.0475  0.1843  1381.8016  0.112853 -453.960309 -453.952220 -453.951276 -453.993505  28.743 -1523.548554 -1531.804062 -1540.100986 -1420.994131
128590  gdb_128591                 COc1cn(nn1)C=O       7.08416    0.900770    0.803210   4.1997   69.05 -0.2431 -0.0707  0.1724  1339.0699  0.100386 -469.998557 -469.990467 -469.989522 -470.031850  28.067 -1398.945347 -1406.311047 -1414.014348 -1302.829166
128591  gdb_128592                  Cc1ncc(nn1)OC       5.05494    1.078140    0.898560   1.5720   76.11 -0.2316 -0.0642  0.1674  1273.1702  0.124061 -434.084080 -434.075690 -434.074745 -434.117481  29.896 -1588.945032 -1597.900213 -1606.789505 -1479.781684
128592  gdb_128593                  COc1cnc(nn1)N       5.12540    1.094030    0.907270   1.1025   73.58 -0.2203 -0.0592  0.1612  1228.5035  0.113693 -450.142546 -450.134555 -450.133611 -450.175145  29.594 -1477.028802 -1485.345178 -1493.642102 -1373.739565
128593  gdb_128594                  COc1cnc(nn1)O       5.19577    1.093130    0.908280   2.8195   68.37 -0.2398 -0.0720  0.1679  1204.3653  0.101588 -470.018312 -470.010708 -470.009764 -470.050688  27.844 -1411.341787 -1419.012457 -1426.716385 -1314.650180
128594  gdb_128595                   COc1cnnn1C=O       2.71376    1.448240    0.950040   6.7920   67.18 -0.2552 -0.0605  0.1947  1153.1446  0.100564 -469.996139 -469.988083 -469.987139 -470.029336  28.013 -1397.428030 -1404.815066 -1412.518994 -1301.251608
128595  gdb_128596                 COC1=CN=NNC1=N       2.73302    1.570090    1.003590   1.2827   74.69 -0.2236 -0.0539  0.1698  1114.8486  0.113971 -450.091693 -450.083940 -450.082996 -450.124112  28.821 -1445.118086 -1453.583810 -1461.880734 -1341.715898
128596  gdb_128597                COc1cnn[nH]c1=O       2.75458    1.569130    1.006100   2.8211   69.12 -0.2468 -0.0635  0.1833  1096.5884  0.102024 -469.997560 -469.990008 -469.989064 -470.029849  27.608 -1398.319720 -1406.023021 -1413.726949 -1301.573520
128597  gdb_128598                 COC1=CN=NOC1=N       2.75479    1.566900    1.005220   4.0993   71.28 -0.2501 -0.0797  0.1704  1099.3829  0.099763 -469.948783 -469.940806 -469.939861 -469.981619  28.877 -1367.711714 -1375.148323 -1382.851623 -1271.308761
128598  gdb_128599                   COc1cnnoc1=O       2.77642    1.571000    1.009790   5.8690   65.68 -0.2745 -0.0910  0.1835  1080.0593  0.087612 -489.848332 -489.840525 -489.839581 -489.880963  27.895 -1316.948746 -1323.603479 -1330.714411 -1227.154718
128599  gdb_128600                COc1c[nH]nc1C#C       2.27054    1.595760    0.942770   3.9072   77.88 -0.2134 -0.0036  0.2098  1184.2222  0.112547 -416.778295 -416.769920 -416.768976 -416.811421  30.846 -1546.008984 -1554.085652 -1562.382576 -1443.666658
128600  gdb_128601                COc1c[nH]nc1C#N       2.28779    1.596050    0.945840   7.5513   71.71 -0.2392 -0.0272  0.2120  1158.8220  0.102546 -432.883731 -432.875799 -432.874855 -432.916641  28.475 -1463.566851 -1471.032326 -1478.736254 -1367.466358
128601  gdb_128602                COc1c[nH]nc1C=O       2.64491    1.354470    0.900900   6.7213   71.76 -0.2335 -0.0426  0.1909  1219.9269  0.113139 -453.955584 -453.947375 -453.946430 -453.988849  29.240 -1520.583574 -1528.763781 -1537.060078 -1418.072449
128602  gdb_128603                 COc1c[nH]nc1CO       2.17662    1.461930    0.934860   4.1063   71.74 -0.2139  0.0178  0.2316  1241.4076  0.136585 -455.140812 -455.131787 -455.130843 -455.175646  32.111 -1636.473191 -1645.918456 -1655.401372 -1521.575666
128603  gdb_128604                 COc1c[nH]nc1OC       2.76121    1.321880    0.904170   2.5907   72.41 -0.1949  0.0353  0.2303  1269.4305  0.135790 -455.135558 -455.126361 -455.125417 -455.169885  32.307 -1633.176259 -1642.513593 -1651.996509 -1517.960586
128604  gdb_128605                 COC1=CNN=CC1=N       2.69540    1.547930    0.989470   4.5398   79.54 -0.1934 -0.0230  0.1705  1143.3824  0.126258 -434.055475 -434.047522 -434.046578 -434.088006  29.936 -1570.995137 -1580.224539 -1589.114459 -1461.285856
128605  gdb_128606                 COC1=CNN=NC1=N       2.80351    1.547000    1.003290   6.1421   75.60 -0.2107 -0.0433  0.1675  1115.4541  0.113640 -450.082603 -450.074691 -450.073747 -450.115305  29.268 -1439.414030 -1447.779980 -1456.076904 -1336.189427
128606  gdb_128607                   COc1conc1C#C       2.27295    1.594270    0.942670   3.8677   73.27 -0.2392 -0.0352  0.2040  1169.7627  0.099526 -436.625439 -436.617294 -436.616350 -436.658477  29.585 -1462.361406 -1469.693849 -1477.397777 -1366.701424
128607  gdb_128608                   COc1conc1C#N       2.28993    1.594000    0.945500   6.2177   67.44 -0.2613 -0.0611  0.2002  1145.0875  0.089249 -452.726970 -452.719195 -452.718250 -452.759828  27.473 -1377.468851 -1384.144292 -1391.254596 -1288.073292
128608  gdb_128609                   COc1conc1C=O       2.64432    1.353350    0.900350   6.2539   66.85 -0.2529 -0.0723  0.1805  1206.8910  0.099721 -473.799169 -473.791034 -473.790090 -473.832564  28.355 -1434.702692 -1442.040782 -1449.744710 -1339.010707
128609  gdb_128610                    COc1conc1CO       2.73928    1.245640    0.866500   4.4501   67.52 -0.2382 -0.0107  0.2275  1280.4364  0.123303 -474.991176 -474.982322 -474.981378 -475.025471  31.049 -1554.846193 -1563.510210 -1572.400130 -1446.348004
128610  gdb_128611                    COc1conc1OC       2.75936    1.324200    0.905070   2.2819   68.45 -0.2259  0.0066  0.2326  1254.3947  0.123379 -474.987192 -474.978535 -474.977591 -475.020961  30.620 -1552.346197 -1561.133833 -1570.023753 -1443.517939
128611  gdb_128612                 COC1=CON=CC1=N       2.68541    1.552610    0.990030   1.9221   74.69 -0.2238 -0.0526  0.1712  1128.5563  0.112896 -453.899408 -453.891644 -453.890700 -453.931908  28.845 -1485.332628 -1493.792077 -1502.089001 -1382.341459
128612  gdb_128613                   COc1concc1=O       2.70336    1.549920    0.991360   3.8227   69.04 -0.2437 -0.0666  0.1771  1111.1974  0.100495 -473.794837 -473.787177 -473.786233 -473.827284  28.008 -1431.984323 -1439.620480 -1447.324408 -1335.697460
128613  gdb_128614                 COC1=CON=NC1=N       2.76668    1.554330    1.001580   3.5366   71.84 -0.2342 -0.0754  0.1587  1102.8042  0.099685 -469.934569 -469.926672 -469.925728 -469.967375  28.846 -1358.792301 -1366.279111 -1373.983039 -1262.370523
128614  gdb_128615                   COc1connc1=O       2.76342    1.555280    1.001560   5.2680   66.63 -0.2512 -0.0892  0.1620  1087.1905  0.086620 -489.828889 -489.820885 -489.819941 -489.861815  28.604 -1304.748088 -1311.279202 -1318.390134 -1215.139176
128615  gdb_128616               COC1=NC(=N)C=NN1       3.01060    1.427030    0.974080   4.3006   72.82 -0.2274 -0.0381  0.1893  1146.1926  0.114596 -450.138026 -450.130019 -450.129075 -450.171012  28.907 -1474.192461 -1482.498798 -1490.795722 -1371.146071
128616  gdb_128617               COC1=NC(=N)C=NO1       3.03446    1.442540    0.983810   2.8201   68.94 -0.2601 -0.0600  0.2001  1125.1224  0.101298 -469.986300 -469.978517 -469.977573 -470.019095  27.833 -1391.253969 -1398.812315 -1406.516243 -1294.825288
128617  gdb_128618               COC1=NC(=N)N=NN1       3.19467    1.408500    0.993820   4.7027   69.40 -0.2497 -0.0666  0.1832  1118.1019  0.101897 -466.159782 -466.151909 -466.150965 -466.192776  28.162 -1339.240375 -1346.741618 -1354.445546 -1242.576379
128618  gdb_128619               COC1=NC(=N)N=NO1       2.36350    0.895410    0.676280   2.9937   62.77 -0.2724 -0.0332  0.2392  1555.1753  0.082554 -486.129729 -486.118129 -486.117185 -486.171835  34.138 -1332.652786 -1336.926750 -1344.037682 -1248.444216
128619  gdb_128620               COC1=NC(=N)NN=C1       3.03737    1.414490    0.970960   2.7746   73.40 -0.2215 -0.0592  0.1623  1148.8846  0.114729 -450.139252 -450.131442 -450.130497 -450.171911  28.652 -1474.961787 -1483.391743 -1491.688039 -1371.710201
128620  gdb_128621               COC1=NC(=N)NN=N1       3.10741    1.445690    0.992830   1.8387   69.27 -0.2486 -0.0802  0.1684  1114.9372  0.102514 -466.167226 -466.159572 -466.158628 -466.199776  27.654 -1343.911552 -1351.550220 -1359.254147 -1246.968942
128621  gdb_128622               COC1=NC(=N)ON=C1       3.08953    1.404080    0.971260   3.7073   69.58 -0.2514 -0.0806  0.1708  1136.2156  0.100726 -469.980962 -469.973124 -469.972180 -470.013950  28.158 -1387.904326 -1395.428159 -1403.132087 -1291.596755
128622  gdb_128623               COC1=NC(=N)ON=N1       3.13861    1.433490    0.990200   2.3902   65.92 -0.2709 -0.1057  0.1652  1105.4828  0.088078 -486.013235 -486.005395 -486.004451 -486.046408  27.677 -1259.551753 -1266.185150 -1273.296082 -1169.737644
128623  gdb_128624                 COc1nc(no1)C#C       7.23078    0.933170    0.830880   2.0564   69.97 -0.2604 -0.0392  0.2212  1301.4757  0.088106 -452.702158 -452.694114 -452.693170 -452.735160  28.353 -1361.899098 -1368.405739 -1375.516671 -1272.593900
128624  gdb_128625                 COc1nc(no1)C#N       7.24996    0.932910    0.830930   6.1737   63.97 -0.2897 -0.0664  0.2232  1273.8053  0.077661 -468.801506 -468.793808 -468.792864 -468.834319  26.368 -1275.636691 -1281.471269 -1287.989205 -1192.590267
128625  gdb_128626                 COc1nc(=O)cno1       3.04320    1.443660    0.985250   2.5330   63.38 -0.2645 -0.0753  0.1892  1105.9999  0.088791 -489.879726 -489.872040 -489.871095 -489.912541  27.012 -1336.648763 -1343.379425 -1350.489729 -1246.970197
128626  gdb_128627               COC1=NC(=O)N=NO1       2.13178    0.942400    0.710660   3.4777   57.48 -0.2910 -0.0267  0.2643  1498.8181  0.071944 -506.039226 -506.028032 -506.027088 -506.081371  31.945 -1288.132277 -1291.772457 -1298.290393 -1210.685744
128627  gdb_128628              COc1cn[nH]c(=O)n1       3.05340    1.416450    0.973510   3.3361   67.90 -0.2564 -0.0677  0.1887  1128.4725  0.102578 -470.042564 -470.034961 -470.034017 -470.075048  27.506 -1426.560135 -1434.231433 -1441.935361 -1329.936300
128628  gdb_128629              COc1nc(=O)[nH]nn1       3.11750    1.448740    0.995300   1.2351   63.89 -0.2638 -0.0899  0.1739  1094.6986  0.090214 -486.068749 -486.061257 -486.060313 -486.101213  26.630 -1294.387287 -1301.239058 -1308.349990 -1204.128275
128629  gdb_128630                 COc1cnoc(=O)n1       3.10380    1.408120    0.974610   5.5753   63.91 -0.2784 -0.0906  0.1877  1114.3302  0.088691 -489.884876 -489.877231 -489.876286 -489.917621  27.099 -1339.880435 -1346.636824 -1353.747129 -1250.157943
128630  gdb_128631                 COc1nc(=O)onn1       3.15827    1.438100    0.994360   4.3680   60.23 -0.2855 -0.1156  0.1699  1082.9686  0.076060 -505.916082 -505.908442 -505.907497 -505.948957  26.591 -1210.858309 -1216.728656 -1223.245964 -1127.594767
128631  gdb_128632                Cc1nc(n(n1)C)OC       2.46001    1.461960    0.933090   2.2299   75.86 -0.2240  0.0346  0.2586  1262.2017  0.147564 -435.301516 -435.291886 -435.290941 -435.336735  32.854 -1725.045459 -1734.999634 -1745.074919 -1603.651960
128632  gdb_128633                 COc1nc(no1)C=O       7.13377    0.906130    0.808140   4.7165   62.81 -0.2741 -0.0802  0.1940  1320.2958  0.088210 -489.877194 -489.869144 -489.868199 -489.910579  27.232 -1335.059910 -1341.562159 -1348.672463 -1245.739024
128633  gdb_128634        COC1=NC(C[NH3+])=N[N-]1       4.82336    0.933780    0.805330   3.8429   71.85 -0.2215  0.0306  0.2522  1413.1734  0.137757 -451.332612 -451.323737 -451.322793 -451.366698  31.611 -1595.954307 -1605.493072 -1614.975988 -1480.227215
128634  gdb_128635                  COc1nc(no1)CO       5.05323    0.944640    0.821370   3.4188   64.23 -0.2666 -0.0085  0.2581  1351.7320  0.112262 -491.071692 -491.063127 -491.062182 -491.105742  29.637 -1456.766536 -1464.722723 -1473.019019 -1354.491982
128635  gdb_128636                Cn1c(nc(n1)N)OC       2.47735    1.488430    0.941740   1.9195   72.43 -0.1968  0.0450  0.2418  1221.6455  0.137121 -451.352486 -451.343223 -451.342279 -451.386877  32.501 -1608.425421 -1617.720712 -1627.203628 -1492.889719
128636  gdb_128637                Cn1c(nc(n1)O)OC       2.47938    1.494360    0.943500   3.5337   67.90 -0.2142  0.0373  0.2515  1197.2172  0.124777 -471.229948 -471.220973 -471.220028 -471.264154  31.195 -1543.802662 -1552.390123 -1561.279415 -1434.888435
128637  gdb_128638                  COc1nc(on1)OC       6.72975    0.925700    0.822250   2.0054   64.80 -0.2498  0.0104  0.2602  1356.0396  0.112122 -491.071594 -491.063071 -491.062127 -491.105287  29.310 -1456.705040 -1464.687582 -1472.984506 -1354.206465
128638  gdb_128639                  Cc1cnc(nn1)OC       4.99669    1.091720    0.906110   1.1315   76.06 -0.2321 -0.0656  0.1665  1266.6102  0.124229 -434.085630 -434.077248 -434.076304 -434.119177  29.740 -1589.917671 -1598.877872 -1607.767792 -1480.845939
128639  gdb_128640                  COc1ncc(nn1)N       5.07251    1.104070    0.912720   2.3278   73.64 -0.2247 -0.0620  0.1627  1224.7939  0.113681 -450.138924 -450.130958 -450.130014 -450.171483  29.462 -1474.755964 -1483.088029 -1491.384953 -1371.441627
128640  gdb_128641                  COc1ncc(nn1)O       5.10779    1.106630    0.914800   0.7513   68.51 -0.2429 -0.0715  0.1714  1197.9488  0.101611 -470.019427 -470.011861 -470.010917 -470.051703  27.810 -1412.041460 -1419.735975 -1427.439903 -1315.287102
128641  gdb_128642                   COc1ncnn1C=O       2.85588    1.435450    0.961110   4.6358   66.60 -0.2618 -0.0495  0.2124  1143.1487  0.101774 -470.035081 -470.027116 -470.026172 -470.068228  27.474 -1421.864485 -1429.308625 -1437.012553 -1325.656688
128642  gdb_128643                 COC1=NC=NNC1=N       2.76666    1.618310    1.027660   0.8108   73.84 -0.2179 -0.0472  0.1707  1096.6569  0.114686 -450.130461 -450.122646 -450.121702 -450.163031  28.696 -1469.445355 -1477.872174 -1486.169098 -1366.137921
128643  gdb_128644              COc1c(=O)[nH]ncn1       2.78259    1.617900    1.029690   2.3241   68.31 -0.2414 -0.0583  0.1832  1078.7569  0.102845 -470.035801 -470.028216 -470.027271 -470.068184  27.439 -1422.316292 -1429.998885 -1437.702185 -1325.629078
128644  gdb_128645                 COC1=NC=NOC1=N       2.82866    1.603320    1.029950   2.7591   69.63 -0.2505 -0.0710  0.1795  1081.1543  0.101052 -469.979186 -469.971370 -469.970425 -470.012036  27.979 -1386.789870 -1394.327508 -1402.030809 -1290.395702
128645  gdb_128646                 COc1c(=O)oncn1       2.84376    1.607860    1.033830   4.6610   64.23 -0.2701 -0.0848  0.1853  1062.6143  0.088950 -489.877869 -489.870239 -489.869295 -489.910468  27.014 -1335.483479 -1342.249281 -1349.360213 -1245.669371
128646  gdb_128647              COC1=NN(C)C(=N)N1       3.59415    1.180510    0.898740   3.2901   73.54 -0.1808  0.0524  0.2331  1271.5842  0.135863 -451.331531 -451.321989 -451.321045 -451.366919  32.970 -1595.275970 -1604.396186 -1613.879102 -1480.365895
128647  gdb_128648              COC1=NN(C)C(=N)O1       3.58622    1.210660    0.915610   2.9202   69.85 -0.1991  0.0379  0.2370  1241.6721  0.123632 -471.207345 -471.198179 -471.197235 -471.243533  31.242 -1529.619076 -1538.086682 -1546.976602 -1421.948572
128648  gdb_128649            Cn1c(=O)[nH]c(n1)OC       3.60937    1.184000    0.901710   3.4579   68.17 -0.2065  0.0463  0.2528  1248.2669  0.124665 -471.244427 -471.235479 -471.234535 -471.278449  31.237 -1552.888365 -1561.492768 -1570.382688 -1443.858676
128649  gdb_128650               Cn1c(=O)oc(n1)OC       3.62741    1.211320    0.918650   4.1724   64.52 -0.2258  0.0316  0.2573  1219.3774  0.112270 -491.117305 -491.108658 -491.107713 -491.151139  29.764 -1485.389104 -1493.293835 -1501.590131 -1382.979008
128650  gdb_128651                  Cc1cc(nn1C)OC       3.51198    1.136450    0.872870   2.2549   80.64 -0.2041  0.0322  0.2363  1347.1256  0.158826 -419.230888 -419.221186 -419.220242 -419.265924  34.012 -1829.329925 -1840.128099 -1850.797007 -1701.444218
128651  gdb_128652                  Cc1nc(nn1C)OC       3.49519    1.181260    0.897820   3.4287   75.85 -0.2207  0.0186  0.2393  1304.0516  0.147558 -435.298754 -435.289217 -435.288273 -435.333863  32.721 -1723.312279 -1733.324813 -1743.400725 -1601.849754
128652  gdb_128653                Cn1c(cc(n1)OC)N       3.58439    1.144140    0.878590   2.6846   76.96 -0.1980  0.0450  0.2430  1311.0247  0.148109 -435.277420 -435.267957 -435.267013 -435.311780  33.759 -1709.925002 -1719.983971 -1730.059883 -1587.992473
128653  gdb_128654                Cn1c(nc(n1)OC)N       3.57256    1.190360    0.904400   3.7632   72.38 -0.2034  0.0339  0.2373  1270.2216  0.136958 -451.348158 -451.338905 -451.337960 -451.382504  32.430 -1605.709562 -1615.011128 -1624.493417 -1490.145622
128654  gdb_128655                Cn1c(cc(n1)OC)O       3.61010    1.147890    0.880620   1.8212   72.62 -0.2040  0.0500  0.2541  1286.0624  0.135369 -455.156336 -455.146865 -455.145921 -455.192396  32.892 -1646.214641 -1655.380037 -1664.862953 -1532.086441
128655  gdb_128656                Cn1c(nc(n1)OC)O       3.62675    1.191670    0.907220   2.7630   68.26 -0.2129  0.0369  0.2498  1247.4426  0.124717 -471.228514 -471.219568 -471.218624 -471.262665  31.168 -1542.902814 -1551.508472 -1560.398392 -1433.954074
128656  gdb_128657                  Cc1cn(nc1OC)C       2.23817    1.491720    0.910410   1.7538   80.98 -0.2015  0.0354  0.2369  1301.6909  0.158724 -419.229513 -419.219590 -419.218646 -419.265918  34.048 -1828.467100 -1839.126595 -1849.795503 -1701.440453
128657  gdb_128658                Cn1cc(c(n1)OC)N       2.30400    1.488750    0.916660   1.5723   77.74 -0.1806  0.0349  0.2156  1268.4633  0.147961 -435.270993 -435.261318 -435.260374 -435.305914  33.889 -1705.892002 -1715.817939 -1725.893851 -1584.311505
128658  gdb_128659                Cn1cc(c(n1)OC)O       2.32592    1.486290    0.917770   1.1115   73.33 -0.1924  0.0315  0.2239  1247.3353  0.135567 -455.148349 -455.139013 -455.138069 -455.182805  32.858 -1641.202726 -1650.452836 -1659.935753 -1526.068003
128659  gdb_128660                Cc1c(nn(n1)C)OC       2.31107    1.496320    0.924090   1.0882   77.29 -0.2148  0.0107  0.2255  1271.8143  0.147122 -435.274613 -435.264895 -435.263951 -435.310500  32.919 -1708.163584 -1718.062539 -1728.138451 -1587.189262
128660  gdb_128661                Cn1nc(c(n1)OC)N       2.38356    1.495290    0.931530   1.1391   74.28 -0.1918  0.0148  0.2066  1238.2988  0.136462 -451.320164 -451.310801 -451.309857 -451.354650  32.747 -1588.143075 -1597.375615 -1606.858531 -1472.666987
128661  gdb_128662                Cn1nc(c(n1)OC)O       2.37403    1.505320    0.932810   1.5076   70.00 -0.2052  0.0077  0.2130  1218.6718  0.124081 -471.196078 -471.187043 -471.186099 -471.230282  31.504 -1522.548932 -1531.098742 -1539.988662 -1413.633450
128662  gdb_128663                 COc1ccn(n1)C=O       3.29743    1.192970    0.880890   3.1734   73.19 -0.2421 -0.0400  0.2021  1244.0840  0.113159 -453.974553 -453.966579 -453.965635 -454.007515  28.603 -1532.486792 -1540.814464 -1549.111388 -1429.785532
128663  gdb_128664                 COc1ncn(n1)C=O       5.57816    0.978960    0.837210   4.1520   69.01 -0.2527 -0.0597  0.1931  1294.2805  0.101511 -470.032048 -470.024110 -470.023166 -470.065230  27.474 -1419.961251 -1427.422333 -1435.126261 -1323.775416
128664  gdb_128665                 COc1cnn(n1)C=O       4.86646    1.013370    0.843190   4.3040   69.46 -0.2566 -0.0607  0.1959  1278.7289  0.101402 -470.012480 -470.004608 -470.003663 -470.045433  27.530 -1407.682155 -1415.184652 -1422.887953 -1311.352620
128665  gdb_128666                 COc1nnn(n1)C=O       7.21251    0.932470    0.830060   3.0524   65.01 -0.2740 -0.0874  0.1866  1290.4759  0.088957 -486.046627 -486.038754 -486.037810 -486.079704  26.780 -1280.505533 -1287.118223 -1294.229155 -1190.631184
128666  gdb_128667                COc1cc2n(n1)CC2       5.33339    1.100440    0.932460   2.2191   77.53 -0.2075  0.0309  0.2385  1242.7524  0.137680 -417.984060 -417.976153 -417.975209 -418.016937  28.964 -1674.785753 -1684.933201 -1694.416117 -1558.916216
128667  gdb_128668                COc1nc2n(n1)CC2       5.57701    1.125800    0.958860   3.2702   72.61 -0.2251  0.0157  0.2408  1203.1006  0.126253 -434.045243 -434.037536 -434.036592 -434.077941  27.754 -1564.574465 -1573.958234 -1582.848154 -1454.969978
128668  gdb_128669                  COc1nnc(o1)OC       6.80088    0.918390    0.817490   0.8040   64.39 -0.2305  0.0303  0.2608  1365.7678  0.112162 -491.079315 -491.070723 -491.069779 -491.113126  29.385 -1461.550037 -1469.489281 -1477.786205 -1359.125508
128669  gdb_128670              COc1cc([nH]n1)C#C       7.16497    0.878890    0.786740   1.3236   80.20 -0.2212 -0.0191  0.2021  1387.9860  0.112611 -416.790814 -416.782362 -416.781418 -416.823941  30.861 -1553.864769 -1561.893119 -1570.190043 -1451.523071
128670  gdb_128671              COc1cc([nH]n1)C#N       7.14516    0.880040    0.787430   3.2645   73.70 -0.2426 -0.0440  0.1987  1357.7615  0.102386 -432.893439 -432.885382 -432.884437 -432.926378  28.667 -1469.658708 -1477.045744 -1484.749045 -1373.576413
128671  gdb_128672               COC1=NNC(=N)C=C1       4.86805    1.074090    0.884830   2.7880   78.37 -0.1999 -0.0480  0.1519  1264.6580  0.125945 -434.074565 -434.066550 -434.065606 -434.107233  30.049 -1582.974284 -1592.164781 -1601.054701 -1473.350971
128672  gdb_128673               COC1=NNC(=N)C=N1       5.02834    1.105460    0.911430   1.2506   74.62 -0.2107 -0.0742  0.1365  1221.6210  0.114209 -450.122510 -450.114648 -450.113704 -450.155188  28.973 -1464.456031 -1472.853357 -1481.150281 -1361.216368
128673  gdb_128674                COC1=NNC(=N)N1C       3.33878    1.330520    0.964050   2.3444   72.57 -0.1901  0.0507  0.2408  1193.4536  0.136550 -451.332204 -451.322898 -451.321954 -451.367275  32.486 -1595.698284 -1604.966592 -1614.449508 -1480.589288
128674  gdb_128675               COC1=NNC(=N)N=C1       5.06357    1.092200    0.903530   3.6318   74.30 -0.2099 -0.0737  0.1362  1228.7126  0.114086 -450.123725 -450.115749 -450.114805 -450.156844  29.071 -1465.218455 -1473.544244 -1481.841168 -1362.255523
128675  gdb_128676              COc1ccc(=O)[nH]n1       4.89012    1.075180    0.886300   3.5637   72.33 -0.2233 -0.0587  0.1647  1239.6266  0.114108 -453.981290 -453.973551 -453.972606 -454.013739  28.688 -1536.714320 -1545.189457 -1553.485753 -1433.691148
128676  gdb_128677              COc1ncc(=O)[nH]n1       5.06419    1.103050    0.910960   2.9906   68.52 -0.2367 -0.0823  0.1544  1198.8568  0.102242 -470.026013 -470.018423 -470.017479 -470.058387  27.699 -1416.174234 -1423.853689 -1431.557617 -1319.481372
128677  gdb_128678              Cn1c(=O)[nH]nc1OC       3.36981    1.326280    0.963300   3.4812   67.25 -0.2101  0.0472  0.2572  1173.4091  0.124612 -471.243826 -471.234652 -471.233708 -471.278222  31.400 -1552.511232 -1560.973818 -1569.863738 -1443.716231
128678  gdb_128679               Cc1c([nH]nc1OC)C       3.13602    1.242260    0.904850   1.9584   80.02 -0.2054  0.0366  0.2419  1306.0606  0.158471 -419.237328 -419.227198 -419.226254 -419.273403  34.931 -1833.371082 -1843.900684 -1854.569592 -1706.137358
128679  gdb_128680             Cc1c(c(n[nH]1)OC)N       3.22091    1.242780    0.910680   1.0627   76.27 -0.2009  0.0364  0.2373  1278.2567  0.147842 -435.280023 -435.270141 -435.269197 -435.315131  34.529 -1711.558408 -1721.354451 -1731.430363 -1590.095256
128680  gdb_128681             Cc1c(c(n[nH]1)OC)O       3.29226    1.243650    0.913010   0.8421   72.77 -0.1941  0.0345  0.2286  1257.8993  0.135006 -455.157426 -455.147575 -455.146630 -455.192659  33.973 -1646.898626 -1655.825569 -1665.307857 -1532.251476
128681  gdb_128682              COc1cc([nH]n1)C=O       6.83297    0.875110    0.779570   1.6842   73.54 -0.2333 -0.0651  0.1682  1386.2779  0.113237 -453.971704 -453.963487 -453.962543 -454.004899  29.179 -1530.699019 -1538.874206 -1547.171130 -1428.143968
128682  gdb_128683               COc1cc([nH]n1)CO       6.19933    0.848300    0.757780   2.9770   72.60 -0.2099  0.0287  0.2386  1466.5315  0.136443 -455.150632 -455.141578 -455.140634 -455.184974  32.132 -1642.635329 -1652.062397 -1661.545313 -1527.429070
128683  gdb_128684               Cc1c([nH]nc1OC)N       3.15531    1.256740    0.910840   2.4221   76.44 -0.1987  0.0454  0.2441  1269.2822  0.147759 -435.283015 -435.273195 -435.272251 -435.317724  34.703 -1713.435915 -1723.270863 -1733.346775 -1591.722387
128684  gdb_128685             COc1c(c([nH]n1)N)N       3.24386    1.255780    0.916470   1.3699   72.51 -0.1967  0.0491  0.2458  1241.9022  0.137521 -451.327110 -451.317714 -451.316770 -451.360987  33.973 -1592.501753 -1601.713585 -1611.196501 -1476.643511
128685  gdb_128686             COc1c(c([nH]n1)N)O       3.30625    1.255210    0.917940   0.7760   68.91 -0.1910  0.0402  0.2312  1223.0356  0.124251 -471.201682 -471.192050 -471.191105 -471.236185  33.637 -1526.065492 -1534.240680 -1543.129972 -1417.337636
128686  gdb_128687               Cc1c([nH]nc1OC)O       3.16190    1.260970    0.911740   1.6540   71.80 -0.2072  0.0481  0.2553  1245.2854  0.135067 -455.161374 -455.151650 -455.150706 -455.196517  33.778 -1649.376031 -1658.382668 -1667.865584 -1534.672406
128687  gdb_128688             COc1c(c([nH]n1)O)N       3.26988    1.257070    0.917640   0.9299   67.85 -0.2077  0.0552  0.2629  1218.0403  0.125358 -471.206758 -471.197766 -471.196821 -471.240289  32.569 -1529.250728 -1537.827521 -1546.716814 -1419.912932
128688  gdb_128689             COc1c(c([nH]n1)O)O       3.31416    1.260390    0.918490   0.5801   64.32 -0.1938  0.0497  0.2436  1198.4629  0.111334 -491.079244 -491.069553 -491.068609 -491.114361  32.960 -1461.505484 -1468.755096 -1477.052020 -1359.900482
128689  gdb_128690              COc1c(c[nH]n1)C#C       2.35219    1.561630    0.944120   2.1499   77.71 -0.2128  0.0034  0.2162  1183.4624  0.112692 -416.790526 -416.782090 -416.781146 -416.823663  30.949 -1553.684046 -1561.722436 -1570.019360 -1451.348623
128690  gdb_128691              COc1c(c[nH]n1)C#N       2.36737    1.563050    0.947090   5.4910   71.57 -0.2430 -0.0194  0.2236  1157.3988  0.102805 -432.897182 -432.889224 -432.888280 -432.930086  28.459 -1472.007475 -1479.456634 -1487.160562 -1375.903216
128691  gdb_128692              COc1c(c[nH]n1)C=O       2.74401    1.331620    0.901640   3.7955   71.42 -0.2393 -0.0378  0.2015  1218.5684  0.113532 -453.971712 -453.963506 -453.962562 -454.004925  29.129 -1530.704039 -1538.886129 -1547.183053 -1428.160283
128692  gdb_128693               COc1c(c[nH]n1)CO       2.76255    1.244500    0.867300   0.7536   71.48 -0.2094  0.0369  0.2462  1293.9155  0.136255 -455.147852 -455.138609 -455.137665 -455.182986  32.367 -1640.890854 -1650.199323 -1659.682239 -1526.181582
128693  gdb_128694                 COC1=NNC=CC1=N       2.64905    1.632350    1.016450   4.5493   78.93 -0.1961 -0.0140  0.1822  1123.5033  0.126233 -434.068241 -434.060225 -434.059281 -434.100824  30.048 -1579.005917 -1588.195786 -1597.085706 -1469.329266
128694  gdb_128695                 COC1=NNC=NC1=N       2.76338    1.633440    1.033300   4.8217   73.86 -0.2185 -0.0244  0.1942  1092.6555  0.114708 -450.128272 -450.120412 -450.119468 -450.160932  28.824 -1468.071738 -1476.470319 -1484.767243 -1364.820780
128695  gdb_128696              COc1c(n[nH]n1)C#C       2.43286    1.558160    0.955570   1.8558   73.91 -0.2274 -0.0220  0.2054  1157.5846  0.101188 -432.828119 -432.819911 -432.818967 -432.861162  29.568 -1428.669821 -1435.962103 -1443.666031 -1332.652786
128696  gdb_128697              COc1c(n[nH]n1)C#N       2.45030    1.558150    0.958260   5.5195   67.86 -0.2585 -0.0465  0.2120  1132.5223  0.091074 -448.931580 -448.923805 -448.922860 -448.964404  27.266 -1344.988358 -1351.663171 -1358.773476 -1255.211273
128697  gdb_128698              COc1c(n[nH]n1)C=O       2.83662    1.333620    0.912370   4.7337   67.71 -0.2522 -0.0579  0.1943  1193.3681  0.101699 -470.004781 -469.996715 -469.995771 -470.037998  28.011 -1402.850963 -1410.231724 -1417.935652 -1306.687091
128698  gdb_128699               COc1c(n[nH]n1)CO       2.28934    1.448410    0.948100   2.1238   67.77 -0.2328 -0.0042  0.2286  1213.5013  0.125189 -471.190569 -471.181698 -471.180754 -471.225217  30.888 -1519.091985 -1527.744707 -1536.634627 -1410.455117
128699  gdb_128700               COc1c(n[nH]n1)OC       2.95480    1.305390    0.915870   0.8096   68.56 -0.2087  0.0108  0.2195  1242.9496  0.124111 -471.184357 -471.175081 -471.174137 -471.219365  31.193 -1515.193899 -1523.592480 -1532.482400 -1406.782934
128700  gdb_128701                 COC1=NNN=CC1=N       2.72160    1.621770    1.022770   2.7194   75.71 -0.2114 -0.0382  0.1731  1100.5271  0.114305 -450.098658 -450.090738 -450.089794 -450.131308  29.033 -1449.488687 -1457.849617 -1466.146541 -1346.231453
128701  gdb_128702                 COc1cc(on1)C#C       7.34046    0.887300    0.795590   1.6591   76.72 -0.2470 -0.0421  0.2048  1363.3344  0.099735 -436.639883 -436.631747 -436.630803 -436.672790  29.460 -1471.425146 -1478.763237 -1486.467165 -1375.682961
128702  gdb_128703                 COc1cc(on1)C#N       7.31274    0.887860    0.795720   4.3642   70.02 -0.2752 -0.0686  0.2065  1334.8126  0.089333 -452.739343 -452.731557 -452.730613 -452.772079  27.432 -1385.233020 -1391.901558 -1399.012490 -1295.760904
128703  gdb_128704               COC1=NOC(=N)C=C1       4.81230    1.095750    0.897570   3.1695   74.46 -0.2310 -0.0677  0.1633  1236.1877  0.112511 -453.923631 -453.915704 -453.914759 -453.956370  29.203 -1500.532779 -1508.889944 -1517.186240 -1397.691584
128704  gdb_128705               COC1=NOC(=N)C=N1       4.97545    1.124360    0.922440   1.6802   70.31 -0.2475 -0.0910  0.1565  1195.4655  0.100775 -469.970235 -469.962459 -469.961515 -470.002962  28.127 -1381.173037 -1388.735775 -1396.439703 -1284.701686
128705  gdb_128706                COC1=NOC(=N)N1C       3.35141    1.339410    0.968660   3.7532   69.08 -0.2159  0.0351  0.2510  1175.3683  0.123780 -471.193083 -471.184001 -471.183057 -471.228438  31.173 -1520.669543 -1529.189860 -1538.079780 -1412.476323
128706  gdb_128707               COC1=NOC(=N)N=C1       5.02479    1.106720    0.912180   4.5071   70.24 -0.2466 -0.0917  0.1549  1205.4912  0.100402 -469.966361 -469.958453 -469.957509 -469.999839  28.291 -1378.742067 -1386.221974 -1393.925902 -1282.741975
128707  gdb_128708                 COc1nc(on1)C#C       7.29572    0.926610    0.826490   0.3094   71.57 -0.2621 -0.0599  0.2022  1307.9717  0.088284 -452.702078 -452.694137 -452.693193 -452.734877  28.161 -1361.848897 -1368.420171 -1375.531103 -1272.416315
128708  gdb_128709                 COc1nc(on1)C#N       7.28028    0.926520    0.826230   4.0378   65.26 -0.2893 -0.0885  0.2008  1281.2458  0.077722 -468.797984 -468.790366 -468.789421 -468.830616  26.275 -1273.426604 -1279.311383 -1285.828692 -1190.266601
128709  gdb_128710                 COc1ccc(=O)on1       4.86288    1.092900    0.897400   4.8577   68.36 -0.2547 -0.0815  0.1732  1214.6148  0.100381 -473.823898 -473.816163 -473.815219 -473.856452  28.176 -1450.220362 -1457.809456 -1465.513384 -1354.000642
128710  gdb_128711                 COc1ncc(=O)on1       5.02221    1.121240    0.921930   3.0547   64.39 -0.2691 -0.1070  0.1621  1174.6359  0.088563 -489.867489 -489.859892 -489.858948 -489.900037  27.164 -1328.969936 -1335.756445 -1342.867377 -1239.123825
128711  gdb_128712                 Cn1c(noc1=O)OC       3.36930    1.338630    0.969780   5.4704   63.77 -0.2428  0.0238  0.2666  1154.7703  0.112054 -491.100360 -491.091645 -491.090701 -491.134339  29.871 -1474.755964 -1482.618024 -1490.914948 -1372.436857
128712  gdb_128713                 COc1cnc(=O)on1       5.08545    1.104590    0.912710   5.7466   64.15 -0.2723 -0.1050  0.1673  1183.8577  0.088310 -489.867917 -489.860213 -489.859269 -489.900893  27.282 -1329.238510 -1335.957876 -1343.068808 -1239.660972
128713  gdb_128714                  Cc1c(onc1OC)C       3.13680    1.254370    0.911320   2.0483   76.36 -0.2384  0.0102  0.2487  1285.4268  0.145889 -439.092693 -439.083045 -439.082101 -439.127762  33.480 -1754.882257 -1764.825764 -1774.901676 -1633.754822
128714  gdb_128715                Cc1c(c(no1)OC)N       3.23105    1.255670    0.917200   2.3870   73.03 -0.2126  0.0105  0.2231  1257.2676  0.135015 -455.134677 -455.125122 -455.124177 -455.169529  33.227 -1632.623423 -1641.736109 -1651.218397 -1517.737193
128715  gdb_128716                 COc1cc(on1)C=O       6.98183    0.876670    0.782720   4.1040   69.45 -0.2671 -0.0814  0.1857  1370.9904  0.099946 -473.814704 -473.806639 -473.805695 -473.847864  28.192 -1444.451044 -1451.833060 -1459.536988 -1348.611595
128716  gdb_128717                 COc1nc(on1)C=O       7.13873    0.907920    0.809610   2.7928   64.26 -0.2802 -0.0991  0.1811  1319.9971  0.088441 -489.876979 -489.869071 -489.868126 -489.910057  27.041 -1334.924996 -1341.516351 -1348.626655 -1245.411465
128717  gdb_128718                  COc1nc(on1)CN       4.99711    0.940070    0.808510   1.3315   67.79 -0.2480 -0.0124  0.2356  1393.1846  0.124822 -471.191870 -471.183102 -471.182158 -471.226181  30.464 -1519.908374 -1528.625729 -1537.515649 -1411.060036
128718  gdb_128719                  COc1cc(on1)CO       5.21744    0.878410    0.764650   1.2517   68.69 -0.2488 -0.0034  0.2454  1441.7425  0.123632 -475.003462 -474.994730 -474.993786 -475.037561  30.858 -1562.555768 -1571.296341 -1580.186261 -1453.934588
128719  gdb_128720                  COc1nc(on1)CO       4.92972    0.950240    0.806400   1.5763   64.07 -0.2665 -0.0207  0.2458  1362.5135  0.112013 -491.071479 -491.062837 -491.061893 -491.105637  29.727 -1456.632877 -1464.540745 -1472.837669 -1354.426093
128720  gdb_128721                  Cc1c(onc1OC)N       3.15189    1.273000    0.918080   2.5000   72.97 -0.2078  0.0295  0.2373  1247.7200  0.135114 -455.142051 -455.132608 -455.131663 -455.176626  33.347 -1637.250675 -1646.433641 -1655.915930 -1522.190624
128721  gdb_128722                COc1c(c(on1)N)N       3.24023    1.270540    0.923160   2.3059   69.33 -0.2066  0.0311  0.2377  1221.1727  0.124734 -471.185243 -471.176248 -471.175304 -471.218763  32.698 -1515.749872 -1524.324783 -1533.214703 -1406.405174
128722  gdb_128723                 CN=c1oc(no1)OC       6.73141    0.912200    0.811540   2.7403   67.11 -0.2362  0.0234  0.2597  1381.9027  0.110971 -491.056274 -491.047389 -491.046445 -491.090998  30.022 -1447.091602 -1454.846986 -1463.143910 -1345.239989
128723  gdb_128724                 COc1c(con1)C#C       2.34601    1.563620    0.943860   1.1683   73.16 -0.2408 -0.0240  0.2168  1169.2387  0.099841 -436.639503 -436.631357 -436.630413 -436.672476  29.572 -1471.186693 -1478.518508 -1486.222436 -1375.485923
128724  gdb_128725                 COc1c(con1)C#N       2.36175    1.562990    0.946180   2.6855   67.32 -0.2779 -0.0485  0.2295  1144.1937  0.089689 -452.743217 -452.735465 -452.734521 -452.776011  27.336 -1387.663990 -1394.353863 -1401.464795 -1298.228270
128725  gdb_128726                 COc1c(con1)C=O       2.74103    1.330070    0.900620   2.3281   66.69 -0.2610 -0.0619  0.1991  1206.1011  0.100301 -473.817919 -473.809852 -473.808908 -473.851120  28.131 -1446.468486 -1453.849247 -1461.553175 -1350.654764
128726  gdb_128727                  COc1c(con1)CO       2.76689    1.244780    0.867880   3.1651   67.58 -0.2460  0.0064  0.2525  1279.4552  0.123522 -474.999053 -474.990166 -474.989222 -475.033551  30.957 -1559.789081 -1568.432390 -1577.322310 -1451.418277
128727  gdb_128728                 COC1=NOC=CC1=N       2.64272    1.640770    1.018770   1.8423   73.83 -0.2322 -0.0418  0.1904  1107.1903  0.113054 -453.913283 -453.905499 -453.904555 -453.945781  28.845 -1494.039316 -1502.486214 -1510.783138 -1391.046891
128728  gdb_128729                 COc1c(=O)ccon1       2.65509    1.640450    1.020490   2.4787   68.29 -0.2502 -0.0579  0.1923  1089.2134  0.100686 -473.808836 -473.801159 -473.800215 -473.841270  28.010 -1440.768822 -1448.394311 -1456.098239 -1344.473801
128729  gdb_128730                 COC1=NOC=NC1=N       2.75598    1.640630    1.035130   1.7044   69.01 -0.2555 -0.0507  0.2048  1077.1228  0.101466 -469.975748 -469.968065 -469.967121 -470.008366  27.773 -1384.632494 -1392.253591 -1399.957519 -1288.092744
128730  gdb_128731                 COc1c(=O)ncon1       2.76884    1.645450    1.038870   3.5019   63.47 -0.2647 -0.0688  0.1959  1058.2298  0.088990 -489.868418 -489.860836 -489.859892 -489.901009  26.960 -1329.552892 -1336.348814 -1343.459746 -1239.733763
128731  gdb_128732                 COc1c(non1)C#C       2.40573    1.568210    0.955100   3.5187   69.58 -0.2637 -0.0583  0.2054  1144.2116  0.087695 -452.659232 -452.651243 -452.650299 -452.692147  28.560 -1334.962647 -1341.503800 -1348.614732 -1245.602855
128732  gdb_128733                 COc1c(non1)C#N       2.42352    1.566150    0.957140   4.1214   63.88 -0.2944 -0.0855  0.2089  1120.3904  0.077255 -468.758382 -468.750731 -468.749787 -468.791136  26.562 -1248.575993 -1254.440064 -1260.958000 -1165.492546
128733  gdb_128734                 COc1c(non1)C=O       2.80873    1.334870    0.910060   4.8394   63.04 -0.2778 -0.0920  0.1859  1183.0847  0.087748 -489.832024 -489.823999 -489.823055 -489.865349  27.439 -1306.715329 -1313.233265 -1320.344197 -1217.356792
128734  gdb_128735                  COc1c(non1)CN       2.06348    1.676280    0.969980   4.3388   67.26 -0.2503 -0.0309  0.2194  1184.7681  0.124264 -471.145526 -471.136738 -471.135794 -471.179643  30.832 -1490.827097 -1499.531902 -1508.421822 -1381.857022
128735  gdb_128736                  COc1c(non1)CO       2.19243    1.522660    0.958960   2.0465   64.08 -0.2673 -0.0389  0.2284  1186.9706  0.111751 -491.024456 -491.015850 -491.014906 -491.058663  29.910 -1427.125521 -1435.055980 -1443.352904 -1324.949485
128736  gdb_128737                  COc1c(non1)OC       2.91523    1.313100    0.915810   2.6982   64.97 -0.2491 -0.0226  0.2265  1229.6784  0.111376 -491.020248 -491.011682 -491.010738 -491.053965  29.757 -1424.484963 -1432.440522 -1440.737446 -1322.001448
128737  gdb_128738                 COC1=NON=CC1=N       2.71444    1.611630    1.017730   1.0057   71.02 -0.2525 -0.0736  0.1789  1091.5675  0.100357 -469.923926 -469.916171 -469.915227 -469.956500  28.269 -1352.113723 -1359.689639 -1367.393567 -1255.546363
128738  gdb_128739                 COc1c(=O)cnon1       2.72700    1.611080    1.019280   1.6814   65.55 -0.2641 -0.0917  0.1723  1074.2075  0.087943 -489.815499 -489.807853 -489.806909 -489.847999  27.456 -1296.345743 -1303.101505 -1310.212437 -1206.469511
128739  gdb_128740                 COC1=NON=NC1=N       2.81771    1.606520    1.029820   2.0856   67.45 -0.2689 -0.0908  0.1781  1066.0854  0.087543 -485.958089 -485.950260 -485.949316 -485.991047  27.971 -1224.947141 -1231.587441 -1238.698373 -1134.998119
128740  gdb_128741                 COc1c(=O)nnon1       2.82624    1.611320    1.032940   3.7065   61.99 -0.2689 -0.1097  0.1591  1048.0998  0.074911 -505.846711 -505.838950 -505.838006 -505.879667  27.299 -1167.327382 -1173.121800 -1179.639736 -1084.114669
128741  gdb_128742                COC1CN2N=CC=C12       3.86186    1.251600    0.998180   2.9558   75.98 -0.2418  0.0227  0.2645  1172.1836  0.137707 -417.974915 -417.967097 -417.966152 -418.007906  28.480 -1669.047183 -1679.250480 -1688.732768 -1553.249182
128742  gdb_128743                COC1CN2N=CN=C12       3.87186    1.286960    1.020070   3.0002   71.16 -0.2593  0.0103  0.2697  1136.6808  0.126158 -434.032804 -434.025100 -434.024156 -434.065812  27.396 -1556.768880 -1566.154532 -1575.044452 -1447.358921
128743  gdb_128744                COC1CN2N=NC=C12       3.91015    1.249300    0.999580   5.0149   71.89 -0.2579  0.0030  0.2609  1151.5241  0.125571 -434.008798 -434.001119 -434.000175 -434.041641  27.616 -1541.704899 -1551.106239 -1559.996159 -1432.191401
128744  gdb_128745                COC=Nc1ccn[nH]1       7.11596    0.731860    0.667600   4.6258   81.64 -0.2127 -0.0230  0.1897  1619.4652  0.125163 -434.080565 -434.071870 -434.070926 -434.116106  29.809 -1586.739338 -1595.503128 -1604.393048 -1478.918859
128745  gdb_128746                   COC=Nc1ccno1       6.74521    0.777830    0.700530   2.8058   79.35 -0.2283 -0.0425  0.1857  1541.4246  0.112098 -453.934928 -453.926464 -453.925520 -453.969840  28.760 -1507.621748 -1515.641940 -1523.938864 -1406.144130
128746  gdb_128747                COC=Nc1cnn[nH]1       7.16694    0.732950    0.673090   6.1250   76.56 -0.2295 -0.0341  0.1955  1589.4837  0.113148 -450.115401 -450.106920 -450.105976 -450.150207  28.764 -1459.995070 -1468.003967 -1476.300891 -1358.090746
128747  gdb_128748                   COC=Nc1cnno1       7.10967    0.767510    0.695810   5.2897   75.46 -0.2442 -0.0597  0.1845  1526.4136  0.099491 -469.975843 -469.967355 -469.966411 -470.011266  28.349 -1384.692107 -1391.808059 -1399.511987 -1289.912520
128748  gdb_128749                COC=Nc1c[nH]nc1       6.75535    0.729660    0.666750   1.6300   79.75 -0.2091 -0.0017  0.2074  1621.5264  0.125109 -434.074089 -434.065442 -434.064498 -434.108926  29.928 -1582.675589 -1591.469501 -1600.359421 -1474.413344
128749  gdb_128750                COC=Nc1c[nH]nn1       6.91931    0.760310    0.688040   0.7910   76.43 -0.2210 -0.0115  0.2095  1559.3789  0.113169 -450.117452 -450.108983 -450.108039 -450.152319  28.832 -1461.282091 -1469.298518 -1477.595442 -1359.416045
128750  gdb_128751                   COC=Nc1cnoc1       6.71837    0.722830    0.671200   5.2695   74.16 -0.2312 -0.0211  0.2101  1603.2258  0.112000 -453.922794 -453.914391 -453.913447 -453.957296  28.806 -1500.007554 -1508.066024 -1516.362948 -1398.272657
128751  gdb_128752                   COC=Nc1conn1       6.95600    0.753790    0.683060   3.3031   73.11 -0.2366 -0.0371  0.1995  1549.5002  0.099524 -469.972198 -469.963803 -469.962859 -470.006981  28.315 -1382.404837 -1389.579147 -1397.283075 -1287.223644
128752  gdb_128753                   COC=Nc1ncno1       7.32593    0.772690    0.702110   5.5832   72.31 -0.2542 -0.0537  0.2006  1519.4264  0.100811 -470.000230 -469.991862 -469.990917 -470.036633  27.403 -1399.995169 -1407.186422 -1414.889723 -1305.830541
128753  gdb_128754                COC=Nc1cc[nH]n1       6.63119    0.761300    0.692110   2.8125   79.32 -0.2130 -0.0051  0.2079  1579.3284  0.125170 -434.079978 -434.071378 -434.070434 -434.114514  29.941 -1586.370990 -1595.194394 -1604.084314 -1477.919864
128754  gdb_128755                COC=Nc1cn[nH]n1       7.02614    0.753570    0.687110   3.5117   75.31 -0.2284 -0.0233  0.2051  1563.6873  0.113741 -450.121370 -450.112904 -450.111960 -450.156238  28.618 -1463.740671 -1471.758981 -1480.055905 -1361.875253
128755  gdb_128756                   COC=Nc1ccon1       6.64074    0.759250    0.696450   2.4845   74.33 -0.2431 -0.0247  0.2184  1557.3197  0.112199 -453.930432 -453.922066 -453.921122 -453.964871  28.732 -1504.800467 -1512.882156 -1521.179080 -1403.026038
128756  gdb_128757                   COC=Nc1ncon1       6.90037    0.768770    0.709260   3.2396   69.67 -0.2565 -0.0350  0.2215  1518.0566  0.100841 -469.994146 -469.985984 -469.985040 -470.028392  27.452 -1396.177405 -1403.497925 -1411.201853 -1300.659240
128757  gdb_128758                   COC=Nc1cnon1       6.96494    0.749190    0.689160   4.7612   70.68 -0.2585 -0.0497  0.2088  1547.8073  0.100079 -469.954370 -469.946096 -469.945151 -469.988911  27.831 -1371.217607 -1378.467846 -1386.171146 -1275.884557
128758  gdb_128759                   COC=Nc1nnon1       7.15905    0.759690    0.700720   5.7164   67.03 -0.2720 -0.0683  0.2037  1510.8167  0.087693 -485.997542 -485.989373 -485.988428 -486.031843  27.170 -1249.704254 -1256.131201 -1263.241505 -1160.597976
128759  gdb_128760                 Cc1cn[nH]c1COC       3.12458    1.052970    0.803580   3.5591   79.37 -0.2224  0.0285  0.2510  1434.8146  0.159625 -419.222007 -419.212508 -419.211563 -419.257526  33.095 -1823.757017 -1834.682576 -1845.350857 -1696.174397
128760  gdb_128761                    Cc1cnoc1COC       3.19252    1.095480    0.846260   3.4015   75.84 -0.2437 -0.0066  0.2371  1359.9398  0.146551 -439.072340 -439.063081 -439.062137 -439.107572  32.122 -1742.110566 -1752.298175 -1762.374087 -1621.085415
128761  gdb_128762               Cc1c([nH]nn1)COC       3.30510    1.035540    0.803390   5.4754   75.54 -0.2376  0.0085  0.2461  1416.9475  0.147389 -435.261298 -435.251894 -435.250949 -435.297185  32.150 -1699.808302 -1709.904294 -1719.979579 -1578.833979
128762  gdb_128763                  Cc1c(onn1)COC       3.34661    1.096450    0.840530   4.6550   72.35 -0.2550 -0.0306  0.2244  1338.4345  0.133783 -455.116993 -455.107655 -455.106711 -455.152858  31.766 -1621.526554 -1630.775409 -1640.258325 -1507.275990
128763  gdb_128764               Cc1c(cn[nH]1)COC       3.23025    1.065620    0.840910   2.5381   79.32 -0.2264  0.0238  0.2502  1384.5829  0.159747 -419.222391 -419.212981 -419.212037 -419.257464  33.101 -1823.997981 -1834.979388 -1845.648296 -1696.135492
128764  gdb_128765               Cc1c(nn[nH]1)COC       3.25722    1.094420    0.851200   4.1012   75.54 -0.2411  0.0035  0.2446  1350.7135  0.147693 -435.261093 -435.251881 -435.250937 -435.295989  32.115 -1699.679663 -1709.896137 -1719.972049 -1578.083479
128765  gdb_128766                  Cc1c(cno1)COC       3.15863    1.017770    0.805560   3.9748   76.06 -0.2482 -0.0055  0.2427  1425.7486  0.146302 -439.074842 -439.065511 -439.064567 -439.110693  32.158 -1743.680594 -1753.823022 -1763.898934 -1623.043871
128766  gdb_128767                  Cc1c(nno1)COC       3.31526    1.092200    0.848680   4.2979   72.15 -0.2569 -0.0319  0.2250  1335.1630  0.134106 -455.119236 -455.110092 -455.109148 -455.154136  31.591 -1622.934057 -1632.304649 -1641.787565 -1508.077947
128767  gdb_128768               COCc1c(cn[nH]1)N       3.20720    1.050480    0.807520   3.5067   76.45 -0.1924  0.0285  0.2210  1404.6732  0.148651 -435.264566 -435.255175 -435.254231 -435.299791  33.017 -1701.859001 -1711.963151 -1722.039063 -1580.469268
128768  gdb_128769                  COCc1c(cno1)N       3.39321    1.108490    0.857070   3.8288   72.70 -0.2070 -0.0027  0.2043  1318.5738  0.136013 -455.117803 -455.108906 -455.107962 -455.152118  31.720 -1622.034836 -1631.560423 -1641.043339 -1506.811634
128769  gdb_128770               COCc1c(nn[nH]1)N       3.42669    1.031810    0.805910   5.0851   72.52 -0.2078  0.0089  0.2167  1387.9860  0.136820 -451.307598 -451.298491 -451.297547 -451.342738  31.791 -1580.257797 -1589.650979 -1599.133895 -1465.192099
128770  gdb_128771                  COCc1c(nno1)N       3.49660    1.114120    0.863480   4.9773   69.30 -0.2168 -0.0293  0.1875  1291.2732  0.123516 -471.164249 -471.155405 -471.154460 -471.198625  31.143 -1502.575948 -1511.245612 -1520.134905 -1393.768398
128771  gdb_128772                 COCc1cn[nH]c1N       3.50384    1.080320    0.851340   3.0396   75.84 -0.1961  0.0406  0.2366  1340.5225  0.149198 -435.270495 -435.261445 -435.260501 -435.304592  32.815 -1705.579502 -1715.897633 -1725.973545 -1583.481938
128772  gdb_128773               COCc1c([nH]nn1)N       3.49362    1.110190    0.864130   4.6479   72.24 -0.2108  0.0171  0.2279  1306.3304  0.137001 -451.308683 -451.299791 -451.298847 -451.342794  31.861 -1580.938644 -1590.466741 -1599.949657 -1465.227240
128773  gdb_128774                    COCc1cnoc1N       3.56441    1.081750    0.854860   4.3278   72.49 -0.2091  0.0142  0.2233  1320.5665  0.136113 -455.128374 -455.119594 -455.118650 -455.162313  31.702 -1628.668234 -1638.267239 -1647.750155 -1513.209088
128774  gdb_128775                  COCc1c(onn1)N       3.50953    1.110970    0.868480   5.0737   69.64 -0.2224 -0.0137  0.2087  1287.4529  0.123235 -471.173581 -471.164711 -471.163767 -471.207591  31.650 -1508.431862 -1517.085211 -1525.975131 -1399.394643
128775  gdb_128776               COCc1c(cn[nH]1)O       3.24858    1.051870    0.808920   2.2105   72.28 -0.2066  0.0255  0.2321  1382.9856  0.136221 -455.142219 -455.133084 -455.132140 -455.177172  32.028 -1637.356096 -1646.732336 -1656.215252 -1522.533244
128776  gdb_128777               COCc1c(nn[nH]1)O       3.48017    1.031810    0.808300   4.0921   68.56 -0.2226  0.0022  0.2248  1365.5827  0.124603 -471.187578 -471.178841 -471.177897 -471.222233  30.570 -1517.215106 -1525.951913 -1534.841833 -1408.582630
128777  gdb_128778               Cc1cc([nH]n1)COC       4.44233    0.880260    0.844790   1.9959   79.05 -0.2343  0.0217  0.2560  1449.2702  0.159734 -419.225284 -419.215899 -419.214955 -419.260427  33.190 -1825.813364 -1836.810459 -1847.479367 -1697.994801
128778  gdb_128779                  Cc1cc(on1)COC       4.83875    0.824520    0.713930   2.9015   76.44 -0.2473  0.0001  0.2474  1587.4117  0.146193 -439.077069 -439.067755 -439.066811 -439.112288  32.338 -1745.078056 -1755.231152 -1765.307064 -1624.044748
128779  gdb_128780               COCc1cc(n[nH]1)N       6.60945    0.779860    0.708840   2.8176   76.82 -0.1962  0.0338  0.2300  1581.1864  0.148817 -435.273743 -435.264539 -435.263594 -435.308392  33.050 -1707.617651 -1717.839145 -1727.914430 -1585.866473
128780  gdb_128781                  COCc1cc(no1)N       4.92331    0.831220    0.718200   2.8901   72.87 -0.2259  0.0084  0.2343  1543.0114  0.135624 -455.126344 -455.117336 -455.116392 -455.161049  32.021 -1627.394391 -1636.850324 -1646.333240 -1512.415917
128781  gdb_128782               COCc1cc(n[nH]1)O       4.57944    0.887330    0.847270   1.6613   71.05 -0.2189  0.0196  0.2385  1379.2724  0.136849 -455.153802 -455.145064 -455.144120 -455.187903  31.677 -1644.624533 -1654.249893 -1663.732809 -1529.267043
128782  gdb_128783                  COCc1cc(no1)O       5.02239    0.829180    0.718120   2.1992   68.65 -0.2468  0.0001  0.2469  1517.1512  0.123379 -475.004801 -474.996130 -474.995186 -475.039314  30.574 -1563.396003 -1572.174854 -1581.064774 -1455.034611
128783  gdb_128784                  Cn1c(ccn1)COC       3.43073    1.096920    0.879110   3.1677   79.97 -0.2355  0.0163  0.2517  1340.6034  0.159820 -419.216190 -419.206945 -419.206001 -419.250925  32.512 -1820.106797 -1831.191744 -1841.860652 -1692.032210
128784  gdb_128785                  Cn1cc(cn1)COC       4.53276    0.840860    0.721340   1.8624   80.34 -0.2262  0.0269  0.2531  1583.4313  0.159383 -419.214345 -419.204796 -419.203852 -419.250766  32.649 -1818.949043 -1829.843227 -1840.512135 -1691.932436
128785  gdb_128786                  Cn1cc(nn1)COC       4.80325    0.847970    0.730690   3.5331   76.27 -0.2430  0.0062  0.2492  1551.3590  0.147351 -435.254234 -435.244898 -435.243954 -435.289909  31.772 -1695.375578 -1705.514241 -1715.590153 -1574.268224
128786  gdb_128787                    COCc1cncnn1       5.11117    0.948100    0.807880   3.0693   73.67 -0.2357 -0.0701  0.1656  1373.1315  0.124715 -434.059192 -434.050926 -434.049982 -434.093574  28.646 -1573.327588 -1582.360580 -1591.250500 -1464.779826
128787  gdb_128788                    COCc1cnncn1       5.17642    0.938110    0.802190   4.2013   73.61 -0.2349 -0.0692  0.1657  1379.6971  0.124729 -434.060338 -434.052108 -434.051163 -434.094359  28.618 -1574.046713 -1583.102296 -1591.991588 -1465.272421
128788  gdb_128789                  Cn1c(cnn1)COC       3.41560    1.038510    0.808570   5.7617   75.43 -0.2451  0.0064  0.2515  1400.9247  0.147365 -435.251000 -435.241733 -435.240789 -435.286265  31.684 -1693.346214 -1703.528175 -1713.604087 -1571.981581
128789  gdb_128790                    COCc1cnnnn1       5.28510    0.940040    0.806190   5.7735   69.87 -0.2540 -0.0881  0.1659  1355.9571  0.111035 -450.053941 -450.045574 -450.044630 -450.088209  28.583 -1421.428367 -1429.508800 -1437.805724 -1319.186443
128790  gdb_128791               Cc1c(c[nH]n1)COC       3.23522    1.014070    0.783410   1.7415   78.84 -0.2271  0.0337  0.2608  1457.0768  0.159287 -419.222632 -419.213099 -419.212155 -419.258326  33.377 -1824.149210 -1835.053434 -1845.722342 -1696.676404
128791  gdb_128792                 COCc1c[nH]nc1N       3.46254    1.082530    0.860260   2.2306   75.93 -0.1964  0.0340  0.2304  1336.2615  0.149141 -435.273937 -435.264919 -435.263975 -435.307957  32.941 -1707.739388 -1718.077599 -1728.153511 -1585.593506
128792  gdb_128793                 COCc1c[nH]nc1O       3.41112    1.011810    0.788060   1.1249   71.41 -0.2153  0.0326  0.2479  1406.6394  0.136273 -455.151385 -455.142317 -455.141373 -455.187091  31.985 -1643.107844 -1652.526126 -1662.009042 -1528.757506
128793  gdb_128794                  Cc1c(con1)COC       3.24548    1.010880    0.782130   3.9654   74.80 -0.2488  0.0004  0.2492  1443.6764  0.146367 -439.073813 -439.064563 -439.063619 -439.108908  32.212 -1743.034887 -1753.228143 -1763.304055 -1621.923767
128794  gdb_128795                    COCc1conc1N       3.49678    1.080930    0.859170   4.1486   71.75 -0.2269  0.0054  0.2324  1319.0720  0.136359 -455.126509 -455.117820 -455.116876 -455.160293  31.576 -1627.497930 -1637.154038 -1646.636954 -1511.941520
128795  gdb_128796                    COCc1conc1O       3.42338    1.009820    0.787510   2.8043   67.57 -0.2525  0.0012  0.2536  1392.2299  0.123583 -475.001981 -474.993318 -474.992374 -475.036503  30.484 -1561.626428 -1570.410298 -1579.300218 -1453.270683
128796  gdb_128797               Cc1nc([nH]n1)COC       6.57785    0.804020    0.726230   3.1825   75.43 -0.2442  0.0229  0.2671  1568.7528  0.147870 -435.292671 -435.283265 -435.282321 -435.328733  32.115 -1719.495142 -1729.589879 -1739.665791 -1598.630633
128797  gdb_128798                  Cc1nc(on1)COC       6.08017    0.807880    0.746450   2.3206   72.26 -0.2710 -0.0220  0.2490  1542.8617  0.134763 -455.142086 -455.132950 -455.132006 -455.177387  31.134 -1637.272637 -1646.648249 -1656.131165 -1522.668159
128798  gdb_128799               COCc1[nH]nc(n1)N       6.67813    0.810600    0.730180   2.7143   71.91 -0.2069  0.0270  0.2339  1523.0863  0.137430 -451.343569 -451.334555 -451.333610 -451.378344  31.840 -1602.829923 -1612.281464 -1621.763753 -1487.535185
128799  gdb_128800                  COCc1nc(no1)N       4.59433    0.937870    0.893200   2.7505   67.31 -0.2406 -0.0144  0.2262  1323.2430  0.124440 -471.194654 -471.185927 -471.184982 -471.229303  30.827 -1521.655359 -1530.398442 -1539.287735 -1413.019119
128800  gdb_128801               COCc1[nH]nc(n1)O       6.72924    0.810830    0.730300   4.3403   67.44 -0.2291  0.0179  0.2470  1494.5217  0.125116 -471.221123 -471.212394 -471.211450 -471.256028  30.429 -1538.264895 -1547.006723 -1555.896643 -1429.789297
128801  gdb_128802                  COCc1nc(no1)O       4.68619    0.937090    0.887780   3.3666   63.08 -0.2668 -0.0253  0.2415  1300.5880  0.112130 -491.069317 -491.060905 -491.059961 -491.103709  29.357 -1455.276202 -1463.328398 -1471.625322 -1353.216256
128802  gdb_128803                    COCc1nccnn1       3.76075    1.148410    0.992350   1.7616   73.17 -0.2406 -0.0763  0.1643  1198.4957  0.124864 -434.056205 -434.048013 -434.047069 -434.090571  28.590 -1571.453218 -1580.532646 -1589.422566 -1462.895416
128803  gdb_128804                  Cn1c(ncn1)COC       2.81403    1.318060    1.062520   2.1766   73.68 -0.2557  0.0013  0.2570  1174.9750  0.148865 -435.280889 -435.271923 -435.270978 -435.315386  31.218 -1712.101831 -1722.472672 -1732.547956 -1590.255271
128804  gdb_128805                    COCc1ncnnn1       3.92571    1.146790    0.980390   1.8255   68.99 -0.2571 -0.0967  0.1604  1182.2985  0.112261 -450.080505 -450.072288 -450.071343 -450.114812  28.092 -1438.097516 -1446.272076 -1454.568372 -1335.880065
128805  gdb_128806                  Cn1ccc(n1)COC       5.67442    0.796320    0.722450   1.5807   80.89 -0.2319  0.0249  0.2569  1600.1855  0.159244 -419.216535 -419.207002 -419.206058 -419.252854  32.741 -1820.323288 -1831.227512 -1841.896420 -1693.242675
128806  gdb_128807                  Cn1cnc(n1)COC       5.29411    0.823520    0.757470   2.6745   76.41 -0.2486  0.0090  0.2576  1542.7527  0.148111 -435.278402 -435.269171 -435.268226 -435.313828  31.436 -1710.541216 -1720.745767 -1730.821052 -1589.277612
128807  gdb_128808                  Cn1ncc(n1)COC       6.27641    0.796090    0.722290   1.1948   76.67 -0.2458  0.0013  0.2471  1576.4266  0.147781 -435.260237 -435.250842 -435.249898 -435.296807  31.510 -1699.142515 -1709.244155 -1719.320067 -1578.596781
128808  gdb_128809                  Cn1nc(nn1)COC       4.51413    0.946790    0.870940   2.2111   71.84 -0.2596 -0.0253  0.2343  1365.3486  0.136181 -451.300196 -451.291188 -451.290244 -451.335384  30.498 -1575.612976 -1585.068281 -1594.551197 -1460.577398
128809  gdb_128810           COCc1[nH]c(=O)[nH]n1       4.57294    0.888700    0.761360   4.1270   68.20 -0.2213  0.0127  0.2340  1446.9531  0.125050 -471.235114 -471.226404 -471.225460 -471.269424  30.619 -1547.044373 -1555.798124 -1564.688044 -1438.195407
128810  gdb_128811               Cc1cc(n[nH]1)COC       4.69670    0.817510    0.717920   1.8971   80.47 -0.2304  0.0262  0.2566  1606.3465  0.159286 -419.224313 -419.214734 -419.213790 -419.260132  33.358 -1825.204053 -1836.079411 -1846.748319 -1697.809686
128811  gdb_128812               Cc1[nH]nc(n1)COC       4.75700    0.839340    0.752720   2.5178   76.03 -0.2480  0.0111  0.2592  1546.0713  0.147757 -435.288405 -435.278948 -435.278004 -435.324945  32.113 -1716.818188 -1726.880923 -1736.956835 -1596.253629
128812  gdb_128813               COCc1cc([nH]n1)N       4.80526    0.820160    0.721110   2.3758   76.82 -0.2055  0.0364  0.2418  1564.4555  0.148428 -435.269562 -435.260207 -435.259263 -435.304578  33.264 -1704.994036 -1715.120776 -1725.196689 -1583.473153
128813  gdb_128814               COCc1nc([nH]n1)N       3.58701    1.041570    0.855540   4.2351   71.40 -0.2273  0.0231  0.2503  1335.8009  0.137500 -451.338642 -451.329690 -451.328746 -451.373068  31.958 -1599.738187 -1609.228633 -1618.711549 -1484.224447
128814  gdb_128815               COCc1cc([nH]n1)O       4.87043    0.820640    0.720270   2.0420   72.11 -0.2169  0.0374  0.2543  1536.0977  0.135975 -455.147757 -455.138702 -455.137758 -455.182412  32.205 -1640.831241 -1650.257681 -1659.740597 -1525.821391
128815  gdb_128816                 Cc1c[nH]nc1COC       3.14195    1.100710    0.858280   1.4967   79.16 -0.2298  0.0270  0.2568  1366.5413  0.159550 -419.221966 -419.212537 -419.211592 -419.256964  33.318 -1823.731289 -1834.700774 -1845.369055 -1695.821737
128816  gdb_128817               COCc1c(c[nH]n1)N       3.36338    1.109990    0.867680   1.3867   76.08 -0.1902  0.0299  0.2201  1327.1415  0.149068 -435.267789 -435.258745 -435.257801 -435.301790  33.035 -1703.881463 -1714.203358 -1724.279270 -1581.723658
128817  gdb_128818               COCc1c(c[nH]n1)O       2.91411    1.308020    1.048860   1.4284   70.50 -0.2084  0.0210  0.2294  1156.5612  0.137206 -455.146973 -455.138438 -455.137494 -455.180519  31.382 -1640.339274 -1650.092019 -1659.574935 -1524.633517
128818  gdb_128819               Cc1c(n[nH]n1)COC       3.23626    1.100320    0.862800   1.2221   74.90 -0.2501  0.0027  0.2529  1342.2243  0.148048 -435.266782 -435.257540 -435.256595 -435.301737  32.091 -1703.249561 -1713.447210 -1723.522494 -1581.690400
128819  gdb_128820               COCc1c(n[nH]n1)N       3.46800    1.114680    0.874950   1.4651   71.85 -0.2098  0.0081  0.2179  1299.7267  0.137617 -451.317326 -451.308486 -451.307542 -451.351258  31.783 -1586.362205 -1595.922932 -1605.405848 -1470.538476
128820  gdb_128821               COCc1c(n[nH]n1)O       3.30817    1.084150    0.864890   0.9326   68.20 -0.2367 -0.0025  0.2342  1313.6481  0.124813 -471.191478 -471.182715 -471.181771 -471.226125  30.693 -1519.662391 -1528.382883 -1537.272803 -1411.024895
128821  gdb_128822                COCC1=NOC(=N)O1       3.94289    1.000770    0.931990   2.4487   65.06 -0.2584 -0.0239  0.2345  1270.4906  0.111509 -491.052698 -491.044308 -491.043364 -491.087077  29.227 -1444.847630 -1452.913631 -1461.210555 -1342.779526
128822  gdb_128823              COCc1[nH]c(=O)on1       6.81389    0.795630    0.718900   6.6157   64.54 -0.2564 -0.0013  0.2552  1499.6222  0.111548 -491.084489 -491.075835 -491.074891 -491.119636  29.610 -1464.796769 -1472.697107 -1480.994031 -1363.210592
128823  gdb_128824                 COCc1noc(=O)o1       6.77572    0.814840    0.734100   5.1700   60.91 -0.2856 -0.0172  0.2683  1461.1272  0.099121 -510.957254 -510.948947 -510.948003 -510.991524  28.173 -1397.226600 -1404.456131 -1412.160059 -1301.827661
128824  gdb_128825                  Cc1cc(no1)COC       4.87558    0.818550    0.721300   2.5883   76.67 -0.2487 -0.0037  0.2450  1582.8681  0.146257 -439.077986 -439.068681 -439.067737 -439.113223  32.283 -1745.653482 -1755.812225 -1765.888137 -1624.631469
128825  gdb_128826                  Cc1nc(no1)COC       4.86382    0.845400    0.754910   1.3988   72.12 -0.2621 -0.0197  0.2425  1522.2011  0.134725 -455.143026 -455.133849 -455.132905 -455.178351  31.137 -1637.862496 -1647.212380 -1656.695296 -1523.273077
128826  gdb_128827                  COCc1cc(on1)N       5.02140    0.822060    0.724730   2.8724   73.42 -0.2151  0.0138  0.2289  1539.7230  0.135488 -455.127767 -455.118752 -455.117808 -455.162291  32.214 -1628.287336 -1637.738877 -1647.221793 -1513.195283
128827  gdb_128828                  COCc1nc(on1)N       4.99502    0.852500    0.759790   2.0566   68.73 -0.2445  0.0018  0.2463  1477.2805  0.124247 -471.197729 -471.188961 -471.188017 -471.232013  30.967 -1523.584949 -1532.302304 -1541.192224 -1414.719668
128828  gdb_128829                    Cc1conc1COC       3.17453    1.100220    0.857320   3.0227   74.92 -0.2510 -0.0052  0.2458  1348.5657  0.146531 -439.072925 -439.063707 -439.062763 -439.107774  32.194 -1742.477659 -1752.690995 -1762.766907 -1621.212172
128829  gdb_128830                  COCc1c(con1)N       3.39126    1.108860    0.867890   3.4845   71.95 -0.2106 -0.0015  0.2091  1309.2344  0.136167 -455.118542 -455.109780 -455.108836 -455.152368  31.761 -1622.498566 -1632.108866 -1641.591782 -1506.968511
128830  gdb_128831                  Cc1c(non1)COC       3.25330    1.101870    0.862220   4.4693   71.03 -0.2758 -0.0359  0.2399  1324.7411  0.134392 -455.101126 -455.092049 -455.091105 -455.135884  31.349 -1611.569869 -1620.982504 -1630.465420 -1496.624653
128831  gdb_128832                  COCc1c(non1)N       3.49133    1.113380    0.874150   5.0790   68.03 -0.2411 -0.0277  0.2134  1283.6538  0.124183 -471.152745 -471.144165 -471.143221 -471.186480  30.804 -1495.357085 -1504.192411 -1513.082331 -1386.147301
128832  gdb_128833                 COCCc1ccn[nH]1       5.61938    0.678000    0.656040   2.3463   78.79 -0.2346  0.0238  0.2585  1732.0149  0.160492 -419.218600 -419.209468 -419.208524 -419.254293  32.037 -1821.619094 -1832.774949 -1843.443857 -1694.145661
128833  gdb_128834                    COCCc1ccno1       5.75733    0.699860    0.663210   2.6179   75.69 -0.2548 -0.0101  0.2447  1688.9133  0.147300 -439.071603 -439.062666 -439.061721 -439.106905  31.035 -1741.648092 -1752.037758 -1762.113043 -1620.666867
128834  gdb_128835                 COCCc1cnn[nH]1       5.83319    0.676060    0.652910   4.5522   74.95 -0.2531 -0.0001  0.2530  1711.1622  0.148366 -435.254513 -435.245528 -435.244584 -435.290001  31.032 -1695.550653 -1705.909572 -1715.985484 -1574.325955
128835  gdb_128836                    COCCc1cnno1       6.03332    0.692740    0.657780   3.6498   72.20 -0.2684 -0.0377  0.2307  1673.6237  0.134805 -455.113131 -455.104237 -455.103293 -455.148294  30.571 -1619.103114 -1628.630584 -1638.113500 -1504.412039
128836  gdb_128837                 COCCc1c[nH]nc1       5.63814    0.665740    0.641950   2.1632   78.43 -0.2364  0.0233  0.2597  1755.4911  0.160459 -419.216416 -419.207276 -419.206332 -419.252016  32.087 -1820.248614 -1831.399449 -1842.068357 -1692.716823
128837  gdb_128838                 COCCc1c[nH]nn1       5.81598    0.686470    0.655250   3.8533   75.00 -0.2518 -0.0009  0.2509  1703.2327  0.148331 -435.255294 -435.246348 -435.245404 -435.290643  31.098 -1696.040738 -1706.424129 -1716.500041 -1574.728815
128838  gdb_128839                    COCCc1cnoc1       5.72592    0.663090    0.636600   2.8733   74.58 -0.2576 -0.0117  0.2459  1742.5952  0.147366 -439.066373 -439.057459 -439.056515 -439.101640  30.989 -1738.366220 -1748.770319 -1758.846231 -1617.363032
128839  gdb_128840                    COCCc1conn1       5.84987    0.680790    0.650030   3.1909   71.45 -0.2626 -0.0399  0.2227  1693.9484  0.134766 -455.110599 -455.101724 -455.100779 -455.145791  30.562 -1617.514262 -1627.053653 -1636.535942 -1502.841384
128840  gdb_128841                 COCCc1[nH]ncn1       6.14413    0.694510    0.651840   2.3519   74.41 -0.2581  0.0114  0.2694  1697.7968  0.149197 -435.283151 -435.274242 -435.273298 -435.318584  30.740 -1713.521256 -1723.927865 -1734.003777 -1592.262044
128841  gdb_128842                    COCCc1ncno1       6.69589    0.699610    0.641020   2.2484   70.71 -0.2644 -0.0243  0.2401  1684.6164  0.135587 -455.136956 -455.128072 -455.127128 -455.173736  29.965 -1634.053516 -1643.587261 -1653.070177 -1520.377123
128842  gdb_128843                 COCCc1cc[nH]n1       5.59226    0.682520    0.659040   2.7019   78.73 -0.2419  0.0239  0.2657  1727.3298  0.160344 -419.219060 -419.209929 -419.208985 -419.254811  32.167 -1821.907748 -1833.064231 -1843.733139 -1694.470710
128843  gdb_128844                 COCCc1nc[nH]n1       5.89666    0.701030    0.664950   3.0035   74.49 -0.2490  0.0090  0.2581  1682.4203  0.149025 -435.282661 -435.273770 -435.272825 -435.317905  30.846 -1713.213777 -1723.631681 -1733.706966 -1591.835966
128844  gdb_128845                 COCCc1cn[nH]n1       5.80743    0.680480    0.658150   0.9841   74.49 -0.2557 -0.0044  0.2514  1704.8493  0.148974 -435.260884 -435.251922 -435.250978 -435.296679  30.833 -1699.548513 -1709.921864 -1719.997776 -1578.516460
128845  gdb_128846                 COCCc1n[nH]nn1       6.01077    0.696830    0.667630   2.0255   70.80 -0.2586 -0.0272  0.2314  1660.9959  0.136803 -451.301180 -451.292397 -451.291453 -451.336693  29.854 -1576.230444 -1585.826940 -1595.309856 -1461.398808
128846  gdb_128847                    COCCc1ccon1       5.77143    0.679800    0.651500   3.1756   74.85 -0.2588 -0.0097  0.2491  1714.6611  0.147285 -439.069548 -439.060653 -439.059709 -439.104723  31.073 -1740.358561 -1750.774583 -1760.850495 -1619.297642
128847  gdb_128848                    COCCc1ncon1       6.00817    0.697300    0.662100   1.8467   70.61 -0.2601 -0.0263  0.2338  1667.0751  0.135883 -455.134939 -455.126208 -455.125264 -455.169997  29.879 -1632.787831 -1642.417584 -1651.900500 -1518.030867
128848  gdb_128849                    COCCc1cnon1       5.85583    0.676530    0.651230   3.6438   71.03 -0.2688 -0.0449  0.2238  1695.9638  0.135153 -455.093648 -455.084825 -455.083880 -455.129062  30.164 -1606.877357 -1616.449379 -1625.931667 -1492.343786
128849  gdb_128850                    COCCc1nnon1       6.01930    0.693970    0.662530   2.6660   67.59 -0.2704 -0.0718  0.1986  1650.2379  0.122760 -471.138398 -471.129655 -471.128711 -471.173637  29.556 -1486.354213 -1495.087256 -1503.977176 -1378.088203
128850  gdb_128851                    COCCn1cccn1       3.72480    0.965620    0.851290   2.5070   78.51 -0.2335  0.0289  0.2624  1402.7813  0.160479 -419.214999 -419.206141 -419.205197 -419.250424  31.422 -1819.359434 -1830.687226 -1841.356135 -1691.717828
128851  gdb_128852                    COCCn1ccnn1       4.00470    0.949150    0.829010   4.9661   74.51 -0.2508  0.0068  0.2576  1396.8205  0.148523 -435.252338 -435.243670 -435.242726 -435.287101  30.450 -1694.185821 -1704.743660 -1714.819572 -1572.506179
128852  gdb_128853                    COCCn1cncn1       3.66906    0.987780    0.875790   3.8285   73.59 -0.2556  0.0140  0.2696  1358.4316  0.149234 -435.277123 -435.268446 -435.267502 -435.312293  30.130 -1709.738632 -1720.290823 -1730.366735 -1588.314385
128853  gdb_128854                    COCCn1cnnc1       5.80283    0.698820    0.677880   5.7990   73.67 -0.2498  0.0162  0.2661  1662.4305  0.148354 -435.262978 -435.254038 -435.253094 -435.298467  30.661 -1700.862517 -1711.249673 -1721.325585 -1579.638446
128854  gdb_128855                    COCCn1cnnn1       3.96387    0.970450    0.843360   6.5279   70.04 -0.2760 -0.0083  0.2677  1359.2709  0.136556 -451.293859 -451.285301 -451.284357 -451.328649  29.491 -1571.636451 -1581.374136 -1590.857052 -1456.351125
128855  gdb_128856                    COCCn1nccn1       5.69867    0.730660    0.706820   1.2099   75.22 -0.2600 -0.0029  0.2571  1621.1463  0.148812 -435.257035 -435.248174 -435.247230 -435.292743  30.330 -1697.133231 -1707.569961 -1717.645873 -1576.046584
128856  gdb_128857                    COCCn1ncnn1       6.03343    0.726750    0.698920   3.0254   71.09 -0.2727 -0.0255  0.2472  1605.6236  0.136811 -451.296152 -451.287457 -451.286513 -451.331372  29.374 -1573.075329 -1582.727045 -1592.209961 -1458.059832
128857  gdb_128858                    COCCn1nnnn1       6.10925    0.722010    0.702330   4.8003   67.27 -0.2828 -0.0472  0.2356  1585.3322  0.123876 -467.317175 -467.308480 -467.307536 -467.352893  28.796 -1437.663280 -1446.425815 -1455.315735 -1329.337656
128858  gdb_128859               c1cn[nH]c1C#CC#N       9.45712    0.678360    0.632960   3.2907   89.23 -0.2578 -0.0755  0.1823  1598.2324  0.080291 -394.540463 -394.533178 -394.532234 -394.572991  25.997 -1385.181564 -1391.276559 -1397.794495 -1302.468348
128859  gdb_128860                  c1cnoc1C#CC#N       9.72472    0.684290    0.639300   4.3862   85.34 -0.2749 -0.0953  0.1796  1570.9912  0.066859 -414.385587 -414.378456 -414.377512 -414.418046  25.058 -1300.266419 -1305.569498 -1311.494438 -1224.247469
128860  gdb_128861                c1c(onn1)C#CC#N      10.26631    0.679760    0.637550   2.0362   80.96 -0.2916 -0.1122  0.1794  1551.3090  0.054436 -430.423679 -430.416628 -430.415683 -430.456071  24.448 -1175.565320 -1180.029419 -1185.360736 -1105.881701
128861  gdb_128862             c1c(cn[nH]1)C#CC#N       9.50559    0.664550    0.621130   6.0252   86.55 -0.2524 -0.0562  0.1961  1621.0473  0.080366 -394.542656 -394.535374 -394.534430 -394.575198  26.018 -1386.557692 -1392.654569 -1399.172505 -1303.853260
128862  gdb_128863             c1c(nn[nH]1)C#CC#N       9.83070    0.676300    0.632770   7.1262   82.34 -0.2667 -0.0681  0.1986  1580.1995  0.068040 -410.573730 -410.566636 -410.565692 -410.606126  25.008 -1257.452735 -1262.778404 -1268.703344 -1181.034061
128863  gdb_128864                c1c(con1)C#CC#N       9.59893    0.660740    0.618190   2.6085   81.45 -0.2721 -0.0763  0.1958  1607.9879  0.066920 -414.387557 -414.380405 -414.379461 -414.420061  25.150 -1301.502612 -1306.792513 -1312.717453 -1225.511899
128864  gdb_128865                c1c(nno1)C#CC#N       9.68871    0.672520    0.628870   3.7243   78.35 -0.2813 -0.0864  0.1949  1569.3721  0.054114 -430.425526 -430.418378 -430.417434 -430.457982  24.854 -1176.724330 -1181.127560 -1186.459504 -1107.080871
128865  gdb_128866                c1nc(on1)C#CC#N      10.16367    0.695510    0.650970   2.7704   78.95 -0.3000 -0.1121  0.1879  1530.3227  0.055230 -430.442218 -430.435242 -430.434297 -430.474594  23.939 -1187.198710 -1191.709872 -1197.041188 -1117.505050
128866  gdb_128867               c1c[nH]nc1C#CC#N       9.39919    0.680440    0.634510   7.6552   86.37 -0.2566 -0.0598  0.1967  1598.3675  0.080276 -394.539946 -394.532694 -394.531750 -394.572437  25.993 -1384.857142 -1390.972845 -1397.490781 -1302.120708
128867  gdb_128868             c1[nH]nc(n1)C#CC#N       9.80114    0.691650    0.646060   7.6180   80.96 -0.2708 -0.0715  0.1992  1557.3350  0.068598 -410.596573 -410.589481 -410.588537 -410.628988  24.814 -1271.786923 -1277.113847 -1283.038787 -1195.380172
128868  gdb_128869             c1c(n[nH]n1)C#CC#N       9.91092    0.676890    0.633610   5.0359   81.62 -0.2726 -0.0747  0.1979  1577.5874  0.068779 -410.578662 -410.571603 -410.570659 -410.611047  24.704 -1260.547609 -1265.895241 -1271.820181 -1184.122033
128869  gdb_128870             C(#Cc1n[nH]nn1)C#N      10.27879    0.688390    0.645180   5.3620   76.84 -0.2910 -0.0884  0.2027  1537.8268  0.056318 -426.611455 -426.604531 -426.603587 -426.643745  23.817 -1132.521341 -1137.064506 -1142.396450 -1062.413525
128870  gdb_128871                  c1conc1C#CC#N       9.65462    0.676820    0.632480   5.4344   80.74 -0.2848 -0.0849  0.1999  1582.9177  0.066875 -414.383717 -414.376595 -414.375651 -414.416162  25.101 -1299.092977 -1304.401703 -1310.326643 -1223.065242
128871  gdb_128872                c1nc(no1)C#CC#N      10.08750    0.687430    0.643570   4.6417   75.62 -0.2974 -0.0970  0.2004  1542.9372  0.055274 -430.442569 -430.435601 -430.434657 -430.474941  23.953 -1187.418965 -1191.935148 -1197.267092 -1117.722796
128872  gdb_128873                c1c(non1)C#CC#N       9.94691    0.673050    0.630390   2.5582   76.82 -0.3009 -0.1048  0.1961  1566.1526  0.054750 -430.404824 -430.397847 -430.396903 -430.437178  24.170 -1163.733638 -1168.244173 -1173.576117 -1094.026173
128873  gdb_128874                C(#Cc1nnon1)C#N      10.17687    0.684440    0.641300   1.5513   72.96 -0.3132 -0.1196  0.1936  1527.8656  0.042087 -446.443252 -446.436304 -446.435360 -446.475586  23.714 -1039.243383 -1042.882935 -1047.621883  -975.900742
128874  gdb_128875           c1c(c([nH]n1)C#N)C#N       2.00860    1.896900    0.975580   4.6241   71.36 -0.2911 -0.0845  0.2065  1071.7106  0.068840 -410.633893 -410.626857 -410.625913 -410.665881  25.060 -1295.205559 -1300.567623 -1306.492563 -1218.530862
128875  gdb_128876              c1c(c(on1)C#N)C#N       2.03646    1.898220    0.982460   3.1042   67.81 -0.3097 -0.1124  0.1973  1053.2825  0.055257 -430.474069 -430.467151 -430.466207 -430.506009  24.259 -1207.185499 -1211.733057 -1217.065001 -1137.218245
128876  gdb_128877              C(#N)c1c(onn1)C#N       2.07883    1.905180    0.994110   1.8457   64.48 -0.3237 -0.1305  0.1932  1028.8825  0.042406 -446.508050 -446.501142 -446.500198 -446.539967  23.942 -1079.904711 -1083.569364 -1088.308311 -1016.300399
128877  gdb_128878             c1c(c2n(n1)CC2)C#N       3.63088    1.344730    0.993750   5.4901   76.42 -0.2568 -0.0131  0.2437  1109.2627  0.104170 -395.733114 -395.726137 -395.725193 -395.765013  25.631 -1505.729181 -1513.794554 -1521.498482 -1409.250300
128878  gdb_128879               C1Cn2c1c(nn2)C#N       3.74627    1.354330    1.007540   7.4447   72.67 -0.2726 -0.0282  0.2445  1084.2010  0.091712 -411.762384 -411.755551 -411.754607 -411.794059  24.898 -1375.492198 -1382.758752 -1389.869684 -1285.250129
128879  gdb_128880             c1c([nH]nc1C#N)C#N       6.75832    0.908460    0.800820   2.4872   72.76 -0.2945 -0.0742  0.2203  1270.0662  0.068656 -410.632873 -410.625824 -410.624880 -410.664791  25.123 -1294.565500 -1299.919406 -1305.844346 -1217.846877
128880  gdb_128881                c1c(noc1C#N)C#N       7.02778    0.913390    0.808330   1.4839   68.91 -0.3171 -0.1059  0.2112  1248.6680  0.055077 -430.471407 -430.464466 -430.463522 -430.503282  24.329 -1205.515070 -1210.048195 -1215.380139 -1135.507028
128881  gdb_128882           c1c(c(n[nH]1)C#N)C#N       2.00128    1.936340    0.984140   7.6039   69.84 -0.2922 -0.0603  0.2319  1064.8490  0.068830 -410.634260 -410.627257 -410.626313 -410.666183  25.066 -1295.435855 -1300.818627 -1306.743567 -1218.720369
128882  gdb_128883              c1c(c(no1)C#N)C#N       1.99606    1.934270    0.982340   4.5309   65.47 -0.3148 -0.0912  0.2237  1052.2989  0.055300 -430.473538 -430.466630 -430.465686 -430.505464  24.284 -1206.852292 -1211.406125 -1216.738068 -1136.876253
128883  gdb_128884              C(#N)c1nc(on1)C#N       6.72791    0.959990    0.840120   1.2280   63.99 -0.3394 -0.1233  0.2161  1196.4717  0.043223 -446.523166 -446.516377 -446.515433 -446.554932  23.313 -1089.390137 -1093.129463 -1097.868411 -1025.691071
128884  gdb_128885               c1c2n(nc1C#N)CC2       6.59806    1.056520    0.921400   7.4706   77.60 -0.2582 -0.0246  0.2336  1188.1742  0.103923 -395.730164 -395.723189 -395.722245 -395.761896  25.736 -1503.878029 -1511.944657 -1519.648585 -1407.294354
128885  gdb_128886               C1Cn2c1nc(n2)C#N       6.81367    1.084300    0.946770   7.9500   72.77 -0.2744 -0.0398  0.2346  1149.6060  0.092075 -411.783514 -411.776654 -411.775710 -411.815248  24.740 -1388.751463 -1396.001075 -1403.112007 -1298.546417
128886  gdb_128887              C(#N)c1nnc(o1)C#N       5.93558    1.000740    0.856360   0.6476   66.31 -0.3282 -0.1235  0.2047  1176.7364  0.043175 -446.533049 -446.526260 -446.525315 -446.564833  23.311 -1095.591808 -1099.331135 -1104.069455 -1031.904038
128887  gdb_128888           C(#N)c1c(n[nH]n1)C#N       2.03576    1.954780    0.997220   5.6934   65.92 -0.3112 -0.0780  0.2332  1039.0041  0.057001 -426.667277 -426.660452 -426.659507 -426.699096  23.923 -1167.550148 -1172.155437 -1177.486753 -1097.146776
128888  gdb_128889              C(#N)c1c(non1)C#N       2.02260    1.960070    0.995420   1.9744   61.91 -0.3475 -0.1226  0.2249  1027.3935  0.042847 -446.487256 -446.480460 -446.479516 -446.519111  23.515 -1066.856289 -1070.591222 -1075.330170 -1003.213071
128889  gdb_128890               N#CC1CC2=CC=NN12       4.17777    1.280260    1.059000   4.4098   73.26 -0.2563 -0.0098  0.2464  1074.3091  0.103659 -395.718020 -395.711063 -395.710119 -395.750099  25.615 -1496.257560 -1504.335483 -1512.039411 -1399.891630
128890  gdb_128891               N#CC1CC2=CN=NN12       4.19836    1.282010    1.067730   5.2638   69.63 -0.2733 -0.0235  0.2499  1051.4544  0.091406 -411.749968 -411.743151 -411.742207 -411.781807  24.792 -1367.701046 -1374.977641 -1382.088573 -1277.561888
128891  gdb_128892               N#CC1CC2=NC=NN12       4.38740    1.271610    1.060450   3.2364   68.48 -0.2786 -0.0207  0.2579  1053.2278  0.092005 -411.774620 -411.767807 -411.766863 -411.806617  24.540 -1383.170398 -1390.449502 -1397.560434 -1293.130387
128892  gdb_128893               N#CC1CN2N=CC=C12       4.30761    1.226420    1.041820   2.7946   73.14 -0.2597  0.0014  0.2612  1090.5526  0.103858 -395.719776 -395.712797 -395.711853 -395.751875  25.528 -1497.359466 -1505.423584 -1513.127512 -1401.006086
128893  gdb_128894               N#CC1CN2N=CN=C12       4.39300    1.248260    1.059890   3.6829   68.41 -0.2796 -0.0111  0.2685  1059.9278  0.092238 -411.775593 -411.768754 -411.767810 -411.807624  24.435 -1383.780964 -1391.043753 -1398.154685 -1293.762288
128894  gdb_128895               N#CC1CN2N=NC=C12       4.39450    1.221590    1.041840   3.7064   69.24 -0.2768 -0.0170  0.2598  1071.2730  0.091666 -411.751761 -411.744947 -411.744003 -411.783591  24.676 -1368.826170 -1376.104647 -1383.215579 -1278.681364
128895  gdb_128896                 c1c(nncn1)CC#N       4.64902    1.101190    0.899290   1.3098   69.34 -0.2547 -0.0907  0.1640  1179.4688  0.090708 -411.807397 -411.800070 -411.799126 -411.840976  25.759 -1403.738261 -1410.694825 -1417.805757 -1314.690968
128896  gdb_128897                 c1c(ncnn1)CC#N       4.69251    1.091720    0.890490   3.3674   69.34 -0.2533 -0.0901  0.1632  1185.9540  0.090695 -411.807987 -411.800674 -411.799730 -411.841227  25.748 -1404.108491 -1411.073841 -1418.184773 -1314.848473
128897  gdb_128898                 c1c(nnnn1)CC#N       4.79671    1.094970    0.896360   2.5765   65.56 -0.2734 -0.1098  0.1637  1162.4825  0.076911 -427.799905 -427.792441 -427.791497 -427.833527  25.729 -1250.432792 -1256.414208 -1262.932144 -1167.789856
128898  gdb_128899                 c1cnnc(n1)CC#N       4.35169    1.105360    0.965520   4.1048   69.74 -0.2561 -0.0914  0.1647  1155.6241  0.090765 -411.808319 -411.801046 -411.800102 -411.841431  25.693 -1404.316824 -1411.307274 -1418.418206 -1314.976485
128899  gdb_128900                 c1nc(nnn1)CC#N       4.72385    1.100000    0.937260   2.1750   65.29 -0.2741 -0.1124  0.1617  1144.9723  0.077929 -427.831112 -427.823744 -427.822800 -427.865032  25.250 -1270.015465 -1276.057122 -1282.575058 -1187.559527
128900  gdb_128901                c1cn[nH]c1CCC#N       6.66554    0.717360    0.682370   1.6382   75.88 -0.2505  0.0034  0.2539  1565.4481  0.126770 -396.968985 -396.960785 -396.959841 -397.003281  29.111 -1653.397736 -1662.472771 -1671.362691 -1545.052032
128901  gdb_128902                   c1cnoc1CCC#N       6.86362    0.739190    0.693420   3.6555   72.51 -0.2712 -0.0277  0.2435  1523.0134  0.113510 -416.821859 -416.813848 -416.812904 -416.855937  28.107 -1573.345786 -1581.650867 -1589.947791 -1471.600849
128902  gdb_128903              c1c([nH]nn1)CCC#N       6.93143    0.713490    0.680640   1.1180   71.90 -0.2693 -0.0179  0.2515  1545.6910  0.114537 -413.003730 -412.995653 -412.994709 -413.038141  28.118 -1526.596365 -1534.859404 -1543.156328 -1424.700199
128903  gdb_128904                 c1c(onn1)CCC#N       7.19815    0.731410    0.688820   1.7612   68.96 -0.2883 -0.0546  0.2337  1507.5521  0.100910 -432.862313 -432.854313 -432.853369 -432.896326  27.706 -1450.126863 -1457.549667 -1465.253595 -1354.718512
128904  gdb_128905              c1c(cn[nH]1)CCC#N       6.72651    0.702090    0.667470   4.3186   75.39 -0.2523  0.0086  0.2608  1589.1474  0.126784 -396.968143 -396.959953 -396.959009 -397.002406  29.115 -1652.869374 -1661.950684 -1670.840604 -1544.502962
128905  gdb_128906              c1c(nn[nH]1)CCC#N       7.02802    0.727850    0.681830   6.2371   71.81 -0.2693 -0.0153  0.2540  1536.4028  0.114604 -413.007179 -412.999162 -412.998217 -413.041323  28.126 -1528.760644 -1537.061333 -1545.357629 -1426.696932
128906  gdb_128907                 c1c(con1)CCC#N       6.80909    0.698800    0.663530   1.2686   71.41 -0.2739 -0.0263  0.2476  1576.0065  0.113558 -416.816654 -416.808637 -416.807693 -416.850799  28.088 -1570.079601 -1578.380918 -1586.677842 -1468.376708
128907  gdb_128908                 c1c(nno1)CCC#N       6.99638    0.720740    0.678430   3.2126   68.18 -0.2885 -0.0546  0.2339  1526.6743  0.100988 -432.860810 -432.852851 -432.851907 -432.894846  27.616 -1449.183717 -1456.632249 -1464.336177 -1353.789799
128908  gdb_128909              c1nc([nH]n1)CCC#N       7.31326    0.737180    0.680330   2.8553   71.01 -0.2738 -0.0073  0.2666  1529.3812  0.115287 -413.034036 -413.026010 -413.025065 -413.068511  27.841 -1545.613653 -1553.908694 -1562.204991 -1443.757647
128909  gdb_128910                 c1nc(on1)CCC#N       7.51379    0.742780    0.681590   2.4099   67.27 -0.3045 -0.0407  0.2638  1508.0537  0.101873 -432.886721 -432.878818 -432.877873 -432.921094  27.004 -1465.443103 -1472.926775 -1480.630076 -1370.260655
128910  gdb_128911                c1c[nH]nc1CCC#N       7.02723    0.736710    0.672280   6.2572   75.31 -0.2566  0.0126  0.2692  1561.2196  0.126564 -396.972037 -396.963820 -396.962876 -397.006468  29.263 -1655.312894 -1664.377261 -1673.267181 -1547.051903
128911  gdb_128912              c1[nH]nc(n1)CCC#N       7.02849    0.741470    0.693930   6.6718   71.22 -0.2758 -0.0055  0.2703  1517.3854  0.115296 -413.035021 -413.027060 -413.026116 -413.069026  27.878 -1546.231749 -1554.567579 -1562.864503 -1444.080814
128912  gdb_128913              c1c(n[nH]n1)CCC#N       7.14574    0.724230    0.677940   3.8305   71.25 -0.2782 -0.0205  0.2577  1541.3057  0.115227 -413.012242 -413.004191 -413.003246 -413.047301  27.860 -1531.937722 -1540.217075 -1548.513372 -1430.448181
128913  gdb_128914                   c1conc1CCC#N       7.16567    0.732900    0.670340   4.7768   71.40 -0.2785 -0.0216  0.2569  1546.8081  0.113450 -416.821371 -416.813380 -416.812436 -416.855307  28.175 -1573.039561 -1581.357193 -1589.654117 -1471.205518
128914  gdb_128915                 c1nc(no1)CCC#N       7.14244    0.737630    0.692710   4.1067   67.25 -0.3089 -0.0415  0.2674  1501.3133  0.102090 -432.885512 -432.877704 -432.876759 -432.919343  26.944 -1464.684445 -1472.227730 -1479.931031 -1369.161887
128915  gdb_128916                 c1c(non1)CCC#N       7.42164    0.725570    0.666340   2.2547   67.48 -0.3193 -0.0575  0.2618  1533.0849  0.101330 -432.843925 -432.836052 -432.835108 -432.877826  27.256 -1438.588228 -1446.090725 -1453.794653 -1343.109596
128916  gdb_128917                 C(Cc1nnon1)C#N       7.17263    0.734440    0.692410   1.2861   64.15 -0.3328 -0.0871  0.2456  1485.5660  0.088965 -448.887100 -448.879282 -448.878337 -448.921141  26.612 -1317.076758 -1323.724588 -1330.834892 -1228.063351
128917  gdb_128918                 c1cnn(c1)CCC#N       6.72758    0.766830    0.719080   3.7703   76.24 -0.2546  0.0028  0.2575  1497.7273  0.126577 -396.964896 -396.956842 -396.955898 -396.998972  28.603 -1650.831852 -1659.998503 -1668.888423 -1542.348096
128918  gdb_128919                 c1cn(nn1)CCC#N       6.90275    0.763620    0.721990   3.7098   71.84 -0.2725 -0.0198  0.2527  1474.9116  0.114372 -412.999457 -412.991473 -412.990529 -413.033851  27.713 -1523.915019 -1532.236416 -1540.533340 -1422.008185
128919  gdb_128920                 c1ncn(n1)CCC#N       7.05532    0.762440    0.717560   1.5420   71.39 -0.2796 -0.0115  0.2680  1476.2749  0.115278 -413.025673 -413.017805 -413.016861 -413.059523  27.317 -1540.365795 -1548.759983 -1557.056907 -1438.117596
128920  gdb_128921                   c1nncn1CCC#N       6.90267    0.740470    0.706110   1.9889   70.74 -0.2637 -0.0079  0.2558  1498.7902  0.114553 -413.011392 -413.003409 -413.002464 -413.045461  27.737 -1531.404339 -1539.726363 -1548.022660 -1429.293565
128921  gdb_128922                   c1nnnn1CCC#N       7.18573    0.759370    0.718100   2.7611   67.47 -0.2973 -0.0353  0.2620  1457.7821  0.102403 -429.039288 -429.031452 -429.030508 -429.073333  26.735 -1400.305159 -1407.830247 -1415.534175 -1304.556698
128922  gdb_128923                 c1cnn(n1)CCC#N       6.72599    0.776820    0.738440   3.6726   72.37 -0.2759 -0.0219  0.2541  1457.5237  0.115064 -413.007713 -412.999799 -412.998855 -413.041994  27.371 -1529.095733 -1537.461056 -1545.757980 -1427.117991
128923  gdb_128924                 c1nnn(n1)CCC#N       7.16722    0.771170    0.730380   2.0566   68.09 -0.3052 -0.0437  0.2615  1443.5095  0.102935 -429.045362 -429.037598 -429.036654 -429.079331  26.438 -1404.116648 -1411.686917 -1419.390845 -1308.320497
128924  gdb_128925                 C(Cn1nnnn1)C#N       7.27267    0.767150    0.733950   0.9648   64.15 -0.3343 -0.0657  0.2686  1423.4014  0.090036 -445.064522 -445.056782 -445.055838 -445.098766  25.855 -1267.535550 -1274.231698 -1281.342630 -1178.289337
128925  gdb_128926          c1[nH]c(=NCC#N)[nH]n1       3.75083    1.206910    0.961670   4.2640   69.09 -0.2143  0.0083  0.2225  1146.5972  0.102880 -429.062754 -429.054802 -429.053857 -429.095960  28.416 -1415.030285 -1422.482582 -1430.185882 -1318.755344
128926  gdb_128927             c1[nH]c(=NCC#N)on1       4.31409    1.002160    0.916270   6.3377   66.22 -0.2463 -0.0184  0.2280  1221.1120  0.089957 -448.916998 -448.909194 -448.908250 -448.950822  27.306 -1335.838022 -1342.494637 -1349.605569 -1246.688446
128927  gdb_128928          C(C#N)N=c1[nH]nn[nH]1       3.81115    1.228830    0.958420   3.0437   65.62 -0.2358 -0.0297  0.2061  1122.2226  0.090412 -445.079793 -445.071945 -445.071000 -445.112949  27.576 -1277.118239 -1283.746617 -1290.856922 -1187.189297
128928  gdb_128929                c1noc(=NCC#N)o1       4.35243    1.023700    0.930640   4.6943   61.88 -0.2759 -0.0358  0.2402  1189.7648  0.077478 -468.784158 -468.776649 -468.775705 -468.817934  25.800 -1264.750665 -1270.703842 -1277.221778 -1182.308532
128929  gdb_128930                C(C#N)N=c1onno1       4.33265    1.043150    0.937430   3.2043   58.65 -0.3037 -0.0886  0.2152  1160.6945  0.064370 -484.787021 -484.779510 -484.778566 -484.820939  25.404 -1117.943052 -1123.005794 -1128.930734 -1041.967399
128930  gdb_128931                c1cn[nH]c1NCC#N       6.98416    0.750960    0.708940   1.9403   72.45 -0.2422  0.0019  0.2440  1498.6719  0.115136 -413.002554 -412.994425 -412.993481 -413.037112  28.590 -1525.858415 -1534.088823 -1542.385747 -1424.054492
128931  gdb_128932                   c1cnoc1NCC#N       7.34137    0.783090    0.714880   2.8390   70.52 -0.2296 -0.0040  0.2255  1455.9052  0.101745 -432.861154 -432.853152 -432.852208 -432.895070  28.130 -1449.399580 -1456.821129 -1464.525057 -1353.930361
128932  gdb_128933                 N#CCNC1=CN=NO1       5.53162    0.691260    0.673360   4.3077   72.76 -0.2519 -0.0737  0.1783  1565.9518  0.087492 -448.934834 -448.925712 -448.924767 -448.970318  30.644 -1347.030272 -1352.859831 -1359.970135 -1258.922361
128933  gdb_128934              c1c(cn[nH]1)NCC#N       7.35433    0.744800    0.680500   3.5553   72.73 -0.2123  0.0091  0.2213  1522.9014  0.115069 -412.999939 -412.991831 -412.990887 -413.033777  28.958 -1524.217478 -1532.461064 -1540.757988 -1421.961749
128934  gdb_128935              c1c(nn[nH]1)NCC#N       7.58024    0.753490    0.691390   5.4929   69.23 -0.2277 -0.0112  0.2165  1488.6530  0.102898 -429.042030 -429.034086 -429.033142 -429.075797  27.940 -1402.025788 -1409.483105 -1417.187033 -1306.102880
128935  gdb_128936                 c1c(con1)NCC#N       7.47746    0.738790    0.676040   1.1495   68.82 -0.2356 -0.0200  0.2155  1512.3130  0.101915 -432.849516 -432.841651 -432.840707 -432.883029  27.845 -1442.096631 -1449.604148 -1457.308076 -1346.374525
128936  gdb_128937                 c1c(nno1)NCC#N       3.82615    1.049820    0.926380   4.1305   63.92 -0.2450 -0.0459  0.1991  1196.8990  0.089691 -448.896144 -448.888407 -448.887463 -448.929754  27.185 -1322.751949 -1329.450608 -1336.561540 -1233.468086
128937  gdb_128938                 c1nc(on1)NCC#N       7.15087    0.801100    0.738030   1.9098   65.60 -0.2567 -0.0129  0.2438  1408.8841  0.090514 -448.930434 -448.922596 -448.921651 -448.964632  26.888 -1344.269233 -1350.904513 -1358.014817 -1255.354345
128938  gdb_128939                c1c[nH]nc1NCC#N       7.27856    0.756190    0.694210   5.4532   72.91 -0.2164  0.0148  0.2312  1507.5702  0.115054 -413.008364 -413.000230 -412.999286 -413.042482  28.948 -1529.504242 -1537.731512 -1546.028436 -1427.424215
128939  gdb_128940              c1c(n[nH]n1)NCC#N       7.56452    0.756590    0.694380   2.9771   68.76 -0.2324 -0.0123  0.2202  1483.3727  0.103589 -429.048080 -429.040142 -429.039197 -429.081919  27.710 -1405.822218 -1413.283300 -1420.986600 -1309.944490
128940  gdb_128941              C(C#N)Nc1n[nH]nn1       7.64100    0.782500    0.719200   3.9407   65.13 -0.2495 -0.0355  0.2140  1428.0265  0.091510 -445.092252 -445.084481 -445.083537 -445.126078  26.761 -1284.936374 -1291.613070 -1298.724002 -1195.427863
128941  gdb_128942                   c1conc1NCC#N       7.39265    0.750820    0.692450   4.1331   69.07 -0.2460 -0.0158  0.2302  1493.2296  0.102068 -432.857999 -432.850107 -432.849163 -432.891887  27.743 -1447.419790 -1454.910364 -1462.614292 -1351.933000
128942  gdb_128943                 c1nc(no1)NCC#N       7.63152    0.778060    0.712060   3.1469   64.79 -0.2574 -0.0282  0.2292  1439.7189  0.090614 -448.928589 -448.920862 -448.919918 -448.962167  26.759 -1343.111478 -1349.816412 -1356.927344 -1253.807535
128943  gdb_128944                 c1c(non1)NCC#N       7.52752    0.750110    0.691600   2.4798   65.36 -0.2630 -0.0516  0.2114  1473.6787  0.089869 -448.879543 -448.871737 -448.870792 -448.913509  26.901 -1312.334672 -1318.990033 -1326.100337 -1223.274202
128944  gdb_128945                 C(C#N)Nc1nnon1       7.80074    0.771660    0.707760   1.2334   61.77 -0.2763 -0.0761  0.2002  1427.5413  0.077522 -464.928484 -464.920766 -464.919822 -464.962126  26.374 -1194.441419 -1200.262820 -1206.780756 -1111.555010
128945  gdb_128946                c1cn[nH]c1OCC#N       4.11991    1.043280    0.908230   3.5889   67.28 -0.2344 -0.0082  0.2262  1220.3840  0.102624 -432.876868 -432.869078 -432.868134 -432.910430  27.733 -1459.260257 -1466.814838 -1474.518766 -1363.568899
128946  gdb_128947                   c1cnoc1OCC#N       7.60288    0.812500    0.737440   2.0992   66.21 -0.2512 -0.0142  0.2370  1402.9287  0.089175 -452.730796 -452.723061 -452.722117 -452.764532  26.744 -1379.869701 -1386.570242 -1393.681174 -1291.025094
128947  gdb_128948                 N#CCOC1=CN=NO1       7.76368    0.669990    0.619130   2.5319   69.00 -0.2633 -0.0831  0.1802  1609.8526  0.075041 -468.811025 -468.802217 -468.801272 -468.846441  29.053 -1281.609949 -1286.747993 -1293.265301 -1200.196931
128948  gdb_128949              c1c(cn[nH]1)OCC#N       7.52996    0.771490    0.702890   3.5038   68.83 -0.2320  0.0014  0.2334  1469.4571  0.102452 -432.871731 -432.863869 -432.862924 -432.905384  27.732 -1456.036743 -1463.546143 -1471.249444 -1360.402489
128949  gdb_128950              c1c(nn[nH]1)OCC#N       7.76971    0.798120    0.727050   4.9894   65.54 -0.2483 -0.0202  0.2281  1414.3766  0.090454 -448.916204 -448.908543 -448.907599 -448.949698  26.643 -1335.339780 -1342.086129 -1349.197061 -1245.983125
128950  gdb_128951                 c1c(con1)OCC#N       7.62676    0.766290    0.699410   2.1045   65.01 -0.2580 -0.0272  0.2308  1457.3402  0.089218 -452.719512 -452.711866 -452.710921 -452.752882  26.669 -1372.788889 -1379.545279 -1386.655583 -1283.714614
128951  gdb_128952                 c1c(nno1)OCC#N       7.80165    0.792360    0.722550   1.7085   62.06 -0.2670 -0.0601  0.2068  1403.5333  0.076815 -468.765821 -468.758196 -468.757252 -468.799544  25.998 -1253.244032 -1259.124419 -1265.642355 -1170.768642
128952  gdb_128953                 c1nc(on1)OCC#N       7.87484    0.827390    0.752260   2.2323   61.36 -0.2869 -0.0271  0.2598  1362.9516  0.077935 -468.795118 -468.787624 -468.786679 -468.828550  25.418 -1271.628163 -1277.590754 -1284.108062 -1188.970168
128953  gdb_128954                c1c[nH]nc1OCC#N       7.47828    0.801120    0.726870   5.9757   69.03 -0.2394  0.0105  0.2499  1435.4801  0.102450 -432.884392 -432.876537 -432.875593 -432.917837  27.869 -1463.981635 -1471.495427 -1479.199355 -1368.216859
128954  gdb_128955              c1[nH]nc(n1)OCC#N       7.73021    0.816240    0.741700   6.7249   64.57 -0.2591 -0.0060  0.2531  1394.3434  0.091208 -448.946210 -448.938627 -448.937683 -448.979445  26.377 -1354.168815 -1360.964110 -1368.075042 -1264.649636
128955  gdb_128956              c1c(n[nH]n1)OCC#N       7.83856    0.795100    0.725140   3.8482   64.90 -0.2569 -0.0175  0.2394  1416.6320  0.090971 -448.922156 -448.914480 -448.913535 -448.955552  26.573 -1339.074713 -1345.811650 -1352.921954 -1249.656563
128956  gdb_128957              C(C#N)Oc1n[nH]nn1       8.00473    0.814290    0.742530   4.0308   61.13 -0.2824 -0.0464  0.2360  1373.1527  0.079024 -464.960772 -464.953324 -464.952379 -464.994100  25.311 -1214.702429 -1220.693258 -1227.210566 -1131.618983
128957  gdb_128958                   c1conc1OCC#N       7.60713    0.798090    0.725570   3.7666   65.32 -0.2758 -0.0201  0.2557  1419.7513  0.089526 -452.733160 -452.725590 -452.724646 -452.766394  26.555 -1381.353132 -1388.157212 -1395.268144 -1292.193516
128958  gdb_128959                 c1nc(no1)OCC#N       7.88407    0.811600    0.739250   3.8029   60.89 -0.2923 -0.0394  0.2529  1380.6870  0.078162 -468.796234 -468.788852 -468.787908 -468.829359  25.263 -1272.328463 -1278.361335 -1284.879271 -1189.477822
128959  gdb_128960                 c1c(non1)OCC#N       7.85536    0.790250    0.721260   0.7621   61.62 -0.2946 -0.0577  0.2369  1406.6408  0.077293 -468.753192 -468.745721 -468.744776 -468.786413  25.706 -1245.319221 -1251.296244 -1257.813553 -1162.528821
128960  gdb_128961                 C(C#N)Oc1nnon1       8.01753    0.804750    0.734710   2.1195   57.97 -0.3131 -0.0879  0.2252  1369.2235  0.064968 -484.794439 -484.787058 -484.786114 -484.827631  24.951 -1122.597913 -1127.742232 -1133.667172 -1046.166690
128961  gdb_128962              c1cc-2c[nH]nnc2c1       4.01322    1.688770    1.188600   4.0898   82.87 -0.2034 -0.0489  0.1545   949.3204  0.104791 -395.736155 -395.730125 -395.729181 -395.766353  24.690 -1507.637436 -1516.297060 -1524.000988 -1410.091162
128962  gdb_128963             c1ccc2c(c1)c[nH]n2       3.95090    1.655690    1.166750   2.4255   82.16 -0.2049 -0.0311  0.1738   978.5899  0.118244 -379.742868 -379.736899 -379.735955 -379.772981  24.846 -1660.454075 -1670.041157 -1678.338081 -1556.477089
128963  gdb_128964               c1cc2c[nH]nc2nc1       4.00257    1.719750    1.202910   4.3572   77.91 -0.2255 -0.0493  0.1761   940.8777  0.106712 -395.790949 -395.785175 -395.784231 -395.820948  23.638 -1542.021164 -1550.841430 -1558.545358 -1444.350015
128964  gdb_128965              c1cnc-2nn[nH]cc12       4.08219    1.738900    1.219450   6.3466   76.89 -0.2299 -0.0630  0.1669   914.8858  0.093526 -411.791918 -411.786127 -411.785183 -411.821974  23.286 -1394.025049 -1401.945467 -1409.056399 -1302.767042
128965  gdb_128966               c1cncc2c1c[nH]n2       4.09759    1.662160    1.182490   4.4952   77.33 -0.2208 -0.0474  0.1734   950.2815  0.106700 -395.788196 -395.782379 -395.781435 -395.818262  23.660 -1540.293632 -1549.086915 -1556.790843 -1442.664526
128966  gdb_128967              c1c-2cncc2nn[nH]1       4.13599    1.683100    1.196280   5.4533   77.16 -0.2158 -0.0706  0.1453   925.5944  0.093077 -411.781822 -411.775913 -411.774969 -411.812003  23.625 -1387.689718 -1395.536090 -1402.647022 -1296.510150
128967  gdb_128968               c1cncc2c1n[nH]c2       4.09993    1.660030    1.181610   3.7429   77.16 -0.2230 -0.0464  0.1766   950.4767  0.106750 -395.789525 -395.783712 -395.782767 -395.819592  23.634 -1541.127591 -1549.923385 -1557.626685 -1443.499113
128968  gdb_128969               c1c2cncnc2n[nH]1       4.16196    1.723140    1.218610   5.0641   72.52 -0.2450 -0.0645  0.1805   913.2360  0.095101 -411.840413 -411.834758 -411.833814 -411.870395  22.545 -1424.456098 -1432.461857 -1439.572789 -1333.151656
128969  gdb_128970               c1c2cnncc2c[nH]1       4.16839    1.612150    1.162530   7.2816   77.32 -0.2160 -0.0434  0.1726   961.3139  0.105661 -395.766043 -395.760021 -395.759077 -395.796294  24.405 -1526.392425 -1535.057069 -1542.760997 -1428.879409
128970  gdb_128971               c1c2cnncc2n[nH]1       4.22123    1.656080    1.189440   6.3141   72.34 -0.2306 -0.0613  0.1693   928.6839  0.094294 -411.805425 -411.799658 -411.798714 -411.835532  22.924 -1402.500813 -1410.436292 -1417.547224 -1311.274809
128971  gdb_128972              c1cnc-2c[nH]nnc12       4.07498    1.735370    1.217070   3.0119   76.98 -0.2322 -0.0626  0.1696   915.1867  0.093619 -411.792777 -411.786990 -411.786046 -411.822832  23.251 -1394.564079 -1402.487008 -1409.597940 -1303.305445
128972  gdb_128973             c1cc2c(c[nH]n2)nc1       3.99101    1.718360    1.201180   1.4293   77.94 -0.2248 -0.0493  0.1755   941.2486  0.106733 -395.790580 -395.784808 -395.783864 -395.820579  23.638 -1541.789613 -1550.611135 -1558.315063 -1444.118465
128973  gdb_128974             c1cnc2c(n1)c[nH]n2       4.03633    1.783020    1.236710   2.6577   74.08 -0.2422 -0.0716  0.1707   905.3250  0.094887 -411.834549 -411.828946 -411.828002 -411.864443  22.592 -1420.776385 -1428.814775 -1435.925707 -1329.416722
128974  gdb_128975              c1c-2ncnc2nn[nH]1       4.14406    1.786070    1.248130   5.4468   70.78 -0.2671 -0.0779  0.1892   881.7090  0.082358 -427.851108 -427.845541 -427.844597 -427.881038  21.886 -1282.563135 -1289.734935 -1296.252871 -1197.603437
128975  gdb_128976             c1c2c(cncn2)n[nH]1       4.14826    1.722960    1.217340   3.7225   72.73 -0.2414 -0.0655  0.1759   913.6341  0.095075 -411.838400 -411.832745 -411.831801 -411.868379  22.561 -1423.192922 -1431.198682 -1438.309614 -1331.886597
128976  gdb_128977              c1c[nH]nc-2nccc12       3.96247    1.738290    1.208250   5.1213   81.32 -0.2095 -0.0580  0.1515   938.0920  0.106236 -395.770519 -395.764673 -395.763729 -395.800557  23.981 -1529.201155 -1537.976241 -1545.680169 -1431.554479
128977  gdb_128978              c1c[nH]nc-2cncc12       4.02614    1.681030    1.185890   5.7491   81.73 -0.1934 -0.0672  0.1263   949.2347  0.105721 -395.756403 -395.750448 -395.749504 -395.786547  24.348 -1520.343238 -1529.049925 -1536.753853 -1422.763078
128978  gdb_128979              c1c[nH]nc-2ccnc12       3.95339    1.735190    1.205910   4.5015   80.61 -0.2091 -0.0584  0.1507   938.9256  0.106235 -395.769079 -395.763220 -395.762275 -395.799126  24.037 -1528.297542 -1537.064470 -1544.767771 -1430.656514
128979  gdb_128980              c1c[nH]nc-2ncnc12       4.01727    1.786230    1.236450   5.8296   74.68 -0.2441 -0.0715  0.1726   904.7312  0.095141 -411.831920 -411.826301 -411.825357 -411.861830  22.565 -1419.126664 -1427.155014 -1434.265946 -1327.777041
128980  gdb_128981              c1cnc-2n[nH]cnc12       3.99002    1.801700    1.241220   3.6738   76.20 -0.2269 -0.0754  0.1515   903.3778  0.094338 -411.818434 -411.812717 -411.811773 -411.848410  23.010 -1410.664077 -1418.630932 -1425.741864 -1319.355870
128981  gdb_128982              c1c-2nc[nH]nc2cn1       4.05920    1.739340    1.217600   5.1366   76.59 -0.2099 -0.0856  0.1242   914.9714  0.093697 -411.802584 -411.796740 -411.795796 -411.832681  23.465 -1400.718060 -1408.605220 -1415.716152 -1309.485781
128982  gdb_128983              c1cnc-2nc[nH]nc12       3.98985    1.800610    1.240690   4.5883   75.71 -0.2253 -0.0757  0.1496   903.9191  0.094299 -411.817427 -411.811700 -411.810756 -411.847407  23.074 -1410.032176 -1417.992755 -1425.103687 -1318.726479
128983  gdb_128984              c1[nH]nc-2ncnc2n1       4.05444    1.854460    1.272450   5.0591   69.76 -0.2635 -0.0896  0.1738   870.0839  0.083182 -427.878660 -427.873166 -427.872221 -427.908508  21.627 -1299.852263 -1307.069872 -1313.587180 -1214.841109
128984  gdb_128985             c1ccc2c(c1)n[nH]n2       3.99191    1.702620    1.193550   0.1364   77.40 -0.2307 -0.0500  0.1807   945.8113  0.106879 -395.785418 -395.779674 -395.778730 -395.815409  23.462 -1538.550412 -1547.389503 -1555.093431 -1440.874243
128985  gdb_128986             c1cc2c(nc1)n[nH]n2       4.04414    1.768490    1.230430   2.1677   73.10 -0.2572 -0.0679  0.1892   908.7326  0.095313 -411.832069 -411.826520 -411.825576 -411.861944  22.267 -1419.220163 -1427.292438 -1434.403370 -1327.848577
128986  gdb_128987               c1cncc2c1n[nH]n2       4.14466    1.707250    1.209170   2.1339   72.58 -0.2480 -0.0668  0.1812   918.1903  0.095255 -411.829261 -411.823662 -411.822718 -411.859208  22.313 -1417.458117 -1425.499018 -1432.609950 -1326.131712
128987  gdb_128988             c1c2c(ncn1)n[nH]n2       4.20718    1.771870    1.246790   2.5625   67.92 -0.2624 -0.0849  0.1775   881.6476  0.083572 -427.878407 -427.872965 -427.872021 -427.908267  21.237 -1299.693503 -1306.943742 -1313.461678 -1214.689879
128988  gdb_128989             c1c2c(cnn1)n[nH]n2       4.27156    1.700860    1.216480   4.4069   67.80 -0.2440 -0.0825  0.1615   897.0830  0.082694 -427.843130 -427.837568 -427.836624 -427.873120  21.652 -1277.556868 -1284.731806 -1291.249742 -1192.634820
128989  gdb_128990             c1cnc2c(n1)n[nH]n2       4.08874    1.835440    1.266780   0.0707   69.19 -0.2584 -0.0902  0.1682   873.3862  0.083431 -427.874396 -427.869014 -427.868070 -427.904167  21.240 -1297.176565 -1304.464454 -1310.982390 -1212.117092
128990  gdb_128991             c1ccc2c(c1)cn[nH]2       3.99624    1.635330    1.160450   1.6794   80.90 -0.2196 -0.0262  0.1934   981.6409  0.118055 -379.750964 -379.744856 -379.743911 -379.781192  25.124 -1665.534388 -1675.034247 -1683.330543 -1561.629565
128991  gdb_128992             c1cc2c(cn[nH]2)nc1       4.03751    1.696380    1.194500   3.4051   76.86 -0.2402 -0.0462  0.1940   944.6438  0.106401 -395.797045 -395.791112 -395.790168 -395.827169  24.012 -1545.846459 -1554.566951 -1562.270879 -1448.253749
128992  gdb_128993               c1cncc2c1[nH]nc2       4.14310    1.640740    1.175300   2.1600   75.93 -0.2376 -0.0386  0.1991   953.4611  0.106591 -395.797958 -395.792018 -395.791074 -395.828122  23.909 -1546.419374 -1555.135474 -1562.839402 -1448.851765
128993  gdb_128994               c1cncc2c1cn[nH]2       4.14343    1.641300    1.175610   0.8960   76.21 -0.2336 -0.0444  0.1892   953.4592  0.106501 -395.795748 -395.789802 -395.788858 -395.825915  23.937 -1545.032580 -1553.744914 -1561.448842 -1447.466853
128994  gdb_128995             c1c2c(cn[nH]2)ncn1       4.19434    1.700920    1.210170   2.6422   71.78 -0.2547 -0.0635  0.1912   917.0892  0.094735 -411.844557 -411.838753 -411.837808 -411.874648  22.936 -1427.056495 -1434.968756 -1442.079060 -1335.820451
128995  gdb_128996               c1cc2cn[nH]c2nc1       4.05208    1.701040    1.198090   1.5641   76.63 -0.2405 -0.0460  0.1945   942.6627  0.106665 -395.803210 -395.797342 -395.796398 -395.833288  23.804 -1549.715052 -1558.476332 -1566.180260 -1452.093477
128996  gdb_128997             c1cnc2c(n1)cn[nH]2       4.08593    1.762410    1.231300   1.4259   73.02 -0.2559 -0.0699  0.1860   907.6373  0.094686 -411.844897 -411.839178 -411.838234 -411.874880  22.860 -1427.269848 -1435.235447 -1442.346379 -1335.966033
128997  gdb_128998               c1c2cn[nH]c2ncn1       4.20847    1.705420    1.213620   0.9728   71.31 -0.2590 -0.0588  0.2003   915.0800  0.095064 -411.852644 -411.846902 -411.845958 -411.882693  22.713 -1432.131160 -1440.082327 -1447.193259 -1340.868761
128998  gdb_128999              c1c-2cn[nH]nc2cn1       4.17133    1.684660    1.200010   3.1178   76.98 -0.2155 -0.0819  0.1336   923.1595  0.094016 -411.788190 -411.782395 -411.781451 -411.818290  23.135 -1391.685695 -1399.603604 -1406.714536 -1300.455299
128999  gdb_129000              c1cnc-2cn[nH]nc12       4.09569    1.740400    1.221390   2.4714   76.22 -0.2315 -0.0754  0.1561   912.7494  0.094480 -411.798701 -411.793007 -411.792063 -411.828688  22.845 -1398.281442 -1406.262729 -1413.373661 -1306.980138
129000  gdb_129001              c1c-2ncnc2n[nH]n1       4.16624    1.790120    1.252120   3.2251   70.45 -0.2683 -0.0902  0.1781   879.1718  0.083266 -427.858979 -427.853513 -427.852569 -427.888835  21.446 -1287.502258 -1294.737437 -1301.255373 -1202.496124
129001  gdb_129002       [N-]1[NH+]=CC=C2C=CN=C12       3.96247    1.738290    1.208250   5.1213   81.32 -0.2095 -0.0580  0.1515   938.0920  0.106236 -395.770519 -395.764673 -395.763729 -395.800557  23.981 -1529.201155 -1537.976241 -1545.680169 -1431.554479
129002  gdb_129003       [N-]1[NH+]=CC=C2N=CC=C12       3.95339    1.735190    1.205910   4.5015   80.61 -0.2091 -0.0584  0.1507   938.9256  0.106235 -395.769079 -395.763220 -395.762275 -395.799126  24.037 -1528.297542 -1537.064470 -1544.767771 -1430.656514
129003  gdb_129004       [N-]1[NH+]=CC=C2N=CN=C12       4.01727    1.786230    1.236450   5.8296   74.68 -0.2441 -0.0715  0.1726   904.7313  0.095141 -411.831920 -411.826301 -411.825357 -411.861830  22.565 -1419.126664 -1427.155014 -1434.265946 -1327.777041
129004  gdb_129005       [N-]1[NH+]=CN=C2C=CN=C12       3.99002    1.801700    1.241220   3.6738   76.20 -0.2269 -0.0754  0.1515   903.3778  0.094338 -411.818434 -411.812717 -411.811773 -411.848410  23.010 -1410.664077 -1418.630932 -1425.741864 -1319.355870
129005  gdb_129006              c1c-2[nH]ncnc2cn1       4.11132    1.722520    1.213920   3.3737   76.71 -0.2123 -0.1024  0.1099   916.1420  0.093628 -411.796700 -411.790890 -411.789946 -411.826786  23.276 -1397.025797 -1404.934293 -1412.045225 -1305.786616
129006  gdb_129007       [N-]1[NH+]=CN=C2N=CN=C12       4.05394    1.854270    1.272310   5.0586   69.76 -0.2635 -0.0897  0.1738   870.1678  0.083174 -427.878668 -427.873174 -427.872230 -427.908515  21.628 -1299.857283 -1307.074892 -1313.592828 -1214.845501
129007  gdb_129008             c1ccc2c(c1)[nH]nn2       4.02562    1.678400    1.184540   3.8980   76.82 -0.2419 -0.0432  0.1986   950.6081  0.105892 -395.786807 -395.780897 -395.779953 -395.816904  24.101 -1539.422022 -1548.156947 -1555.860875 -1441.812369
129008  gdb_129009               c1cncc2c1[nH]nn2       4.17221    1.684530    1.200020   4.0783   71.99 -0.2607 -0.0570  0.2036   922.8984  0.094271 -411.831676 -411.825908 -411.824963 -411.861726  22.979 -1418.973552 -1426.908403 -1434.018707 -1327.711780
129009  gdb_129010               c1cncc2c1nn[nH]2       4.17814    1.682800    1.199630   2.2637   72.10 -0.2554 -0.0618  0.1936   923.0288  0.094267 -411.830191 -411.824434 -411.823490 -411.860233  22.945 -1418.041701 -1425.983455 -1433.094387 -1326.774909
129010  gdb_129011             c1cc2c([nH]nn2)nc1       4.07809    1.745650    1.222400   2.5498   72.47 -0.2629 -0.0627  0.2002   912.4659  0.094445 -411.836869 -411.831181 -411.830237 -411.866831  22.817 -1422.232206 -1430.217258 -1437.328190 -1330.915214
129011  gdb_129012             c1c2c([nH]nn2)ncn1       4.23474    1.750370    1.238470   1.8741   67.30 -0.2691 -0.0770  0.1921   885.3946  0.082690 -427.883929 -427.878344 -427.877400 -427.913876  21.817 -1303.158608 -1310.319113 -1316.837049 -1218.209577
129012  gdb_129013              c1cc-2n[nH]nnc2c1       4.02445    1.754700    1.221930   1.8823   78.56 -0.2185 -0.0788  0.1397   914.6844  0.092805 -411.761946 -411.756083 -411.755139 -411.792034  23.708 -1375.217349 -1383.092587 -1390.203519 -1283.979423
129013  gdb_129014              c1cnc-2n[nH]nnc12       4.09208    1.806360    1.253170   0.8777   72.76 -0.2489 -0.0933  0.1556   880.6510  0.081578 -427.818140 -427.812517 -427.811572 -427.848086  22.282 -1261.875418 -1269.012078 -1275.529387 -1176.925760
129014  gdb_129015              c1c-2n[nH]nnc2cn1       4.15422    1.746680    1.229660   3.0729   73.27 -0.2320 -0.1025  0.1295   891.7707  0.080839 -427.803342 -427.797574 -427.796629 -427.833424  22.789 -1252.589540 -1259.635211 -1266.152520 -1167.725223
129015  gdb_129016              c1cnc-2nn[nH]nc12       4.08906    1.808080    1.253720   3.9345   72.43 -0.2479 -0.0937  0.1543   880.7669  0.081527 -427.815995 -427.810364 -427.809420 -427.845944  22.320 -1260.529412 -1267.661051 -1274.178987 -1175.581636
129016  gdb_129017              c1nc-2n[nH]nnc2n1       4.15655    1.860200    1.285080   3.0012   66.44 -0.2741 -0.1093  0.1648   847.8448  0.070290 -443.874475 -443.869065 -443.868121 -443.904297  20.944 -1148.621967 -1155.003106 -1160.928046 -1069.971871
129017  gdb_129018              c1cc-2cnn[nH]c2c1       4.08865    1.663350    1.182350   2.5831   81.82 -0.2058 -0.0723  0.1334   951.9844  0.105002 -395.733551 -395.727558 -395.726614 -395.763753  24.403 -1506.003402 -1514.686244 -1522.390172 -1408.459638
129018  gdb_129019              c1cnc-2[nH]nncc12       4.15766    1.714370    1.213850   1.2195   76.17 -0.2335 -0.0846  0.1489   916.5610  0.093824 -411.796001 -411.790246 -411.789302 -411.826057  22.978 -1396.587168 -1404.530177 -1411.641109 -1305.329162
129019  gdb_129020              c1c-2cnn[nH]c2cn1       4.22478    1.656010    1.189690   1.5095   76.10 -0.2175 -0.0947  0.1228   928.3578  0.093258 -411.776975 -411.771114 -411.770170 -411.807153  23.308 -1384.648182 -1392.524675 -1399.635607 -1293.466731
129020  gdb_129021              c1cnc-2cnn[nH]c12       4.14615    1.708200    1.209770   3.5283   75.97 -0.2371 -0.0838  0.1533   918.5240  0.093664 -411.791248 -411.785467 -411.784523 -411.821322  23.101 -1393.604618 -1401.531311 -1408.642243 -1302.357906
129021  gdb_129022       [N-]1[NH+]=NC=C2N=CN=C12       4.16624    1.790120    1.252120   3.2251   70.45 -0.2683 -0.0902  0.1781   879.1718  0.083266 -427.858979 -427.853513 -427.852569 -427.888835  21.446 -1287.502258 -1294.737437 -1301.255373 -1202.496124
129022  gdb_129023              N=C1C=C(NN=N1)C#C       3.90005    1.223400    0.931270   5.1200   82.17 -0.2289 -0.0688  0.1601  1154.5302  0.089635 -411.727865 -411.720237 -411.719292 -411.760391  28.334 -1353.831215 -1360.598899 -1367.709204 -1264.123156
129023  gdb_129024              N=C1C=C(ON=N1)C#C       3.87727    1.225380    0.931110   2.2069   80.11 -0.2496 -0.0876  0.1620  1142.5243  0.075244 -431.582042 -431.574251 -431.573307 -431.614780  28.391 -1274.596908 -1280.373756 -1286.891692 -1191.759445
129024  gdb_129025              N=C1C=C(ON=N1)C#N       3.73760    1.215620    0.917290   3.2113   74.39 -0.2687 -0.1131  0.1555  1131.3597  0.063652 -447.680963 -447.672943 -447.671999 -447.715017  27.339 -1188.066555 -1192.810523 -1198.735463 -1112.432267
129025  gdb_129026              N=C1C=C(ON=N1)C=O       4.03982    1.176640    0.911240   2.1401   72.61 -0.2702 -0.1062  0.1640  1152.6954  0.075234 -468.757921 -468.750157 -468.749213 -468.790981  27.304 -1248.286711 -1254.079874 -1260.597810 -1165.395282
129026  gdb_129027               N=C1C=C2CCN2N=N1       4.21396    1.423530    1.083620   5.8916   79.85 -0.2185 -0.0537  0.1648  1055.6540  0.114793 -412.941444 -412.934433 -412.933489 -412.973197  26.622 -1487.511340 -1496.443303 -1504.740227 -1383.947254
129027  gdb_129028              N=C1C=CC(=O)NN=C1       3.48436    1.354280    0.975230   1.5039   78.08 -0.2557 -0.0836  0.1721  1113.8768  0.103765 -432.878838 -432.871652 -432.870708 -432.911024  26.940 -1460.496450 -1468.430046 -1476.133974 -1363.941640
129028  gdb_129029              N=C1C=CC(=O)NN=N1       3.43822    1.422210    1.042130   0.5213   73.44 -0.2605 -0.0927  0.1678  1053.3434  0.090595 -448.901726 -448.894505 -448.893561 -448.934184  26.554 -1326.254704 -1333.277157 -1340.388089 -1236.247951
129029  gdb_129030              N=C1C=CC(=O)ON=C1       3.47039    1.368750    0.981600   3.2769   73.44 -0.2795 -0.1030  0.1765  1094.9503  0.089410 -452.718118 -452.710744 -452.709800 -452.751393  26.657 -1371.914142 -1378.841213 -1385.952145 -1282.780253
129030  gdb_129031              N=C1C=CC(=O)ON=N1       3.41933    1.446940    1.109050   3.5421   69.12 -0.2831 -0.1180  0.1651  1008.7100  0.075767 -468.755685 -468.748178 -468.747234 -468.788275  27.062 -1246.883601 -1252.838034 -1259.355970 -1163.697243
129031  gdb_129032                N=C1C=CC=NN1C=O       2.79831    1.674160    1.047480   5.4066   75.35 -0.2356 -0.0864  0.1492  1052.6578  0.102535 -432.888945 -432.881627 -432.880682 -432.921380  26.992 -1466.838683 -1474.689448 -1482.392749 -1370.440123
129032  gdb_129033                N=C1C=CC=NNC1=O       2.67462    1.763440    1.062750   2.9670   78.11 -0.2466 -0.0849  0.1617  1038.1062  0.104261 -432.882072 -432.875013 -432.874069 -432.914071  26.543 -1462.525814 -1470.539104 -1478.243032 -1365.853660
129033  gdb_129034                N=C1C=CC=NOC1=O       2.64087    1.817000    1.113880   4.1334   71.83 -0.2785 -0.1029  0.1756   999.5425  0.089501 -452.720185 -452.712904 -452.711960 -452.752739  26.565 -1373.211203 -1380.196633 -1387.307565 -1283.624880
129034  gdb_129035              N=C1C=CN(C=O)N=C1       5.17592    1.092300    0.901960   2.1453   81.43 -0.2371 -0.0700  0.1671  1194.0829  0.102873 -432.886723 -432.879552 -432.878608 -432.918656  26.791 -1465.444358 -1473.387367 -1481.091295 -1368.730788
129035  gdb_129036              N=C1C=CN(C=O)N=N1       5.10733    1.129370    0.924860   4.0817   76.93 -0.2523 -0.0895  0.1628  1155.9690  0.089684 -448.908481 -448.901207 -448.900262 -448.940787  26.557 -1330.493528 -1337.482723 -1344.593027 -1240.391393
129036  gdb_129037                N=C1C=CN=NN1C=O       2.77764    1.712410    1.059330   5.1223   70.84 -0.2590 -0.1045  0.1545  1027.6089  0.089726 -448.909509 -448.902166 -448.901222 -448.942031  26.490 -1331.138607 -1338.084504 -1345.195436 -1241.172014
129037  gdb_129038                N=C1C=CN=NNC1=O       2.71069    1.755390    1.104350   3.0364   73.58 -0.2617 -0.1002  0.1616  1003.1617  0.090587 -448.890860 -448.883636 -448.882692 -448.923316  26.439 -1319.436191 -1326.456762 -1333.567694 -1229.428183
129038  gdb_129039                N=C1C=CN=NOC1=O       2.73235    1.720140    1.097770   5.0107   70.89 -0.2796 -0.1292  0.1504   994.6851  0.076141 -468.755853 -468.748237 -468.747293 -468.788618  27.063 -1246.989022 -1252.875057 -1259.392993 -1163.912478
129039  gdb_129040                N=C1C=CNN=C1C#C       3.06642    1.541270    1.025720   4.4944   84.08 -0.2085 -0.0477  0.1608  1079.7385  0.102358 -395.699350 -395.691794 -395.690850 -395.731403  28.999 -1484.541967 -1492.244012 -1499.947940 -1388.159722
129040  gdb_129041                N=C1C=CNN=C1C#N       3.06198    1.555180    1.031350   6.7137   76.93 -0.2324 -0.0771  0.1553  1051.1048  0.092219 -411.804968 -411.797825 -411.796881 -411.836779  26.770 -1402.214041 -1409.286068 -1416.397000 -1312.057313
129041  gdb_129042                N=C1C=CNN=C1C=O       2.72983    1.585590    1.003010   6.4400   76.09 -0.2243 -0.0749  0.1494  1089.6112  0.102778 -432.876234 -432.868724 -432.867779 -432.908800  27.618 -1458.862416 -1466.592699 -1474.296000 -1362.546060
129042  gdb_129043                N=C1C=CNN=CC1=N       2.67034    1.698940    1.045990   5.2646   83.66 -0.2241 -0.0607  0.1634  1069.9704  0.115956 -412.963587 -412.956165 -412.955221 -412.996960  27.943 -1501.406271 -1510.080328 -1518.377252 -1398.858751
129043  gdb_129044                N=C1C=CNN=CC1=O       2.72329    1.701470    1.047200   4.9976   78.60 -0.2353 -0.0843  0.1510  1048.5683  0.104150 -432.867335 -432.860250 -432.859306 -432.899205  26.858 -1453.278214 -1461.275188 -1468.979116 -1356.525111
129044  gdb_129045                N=C1C=CNN=NC1=N       2.65480    1.793530    1.092650   4.3277   79.07 -0.2396 -0.0805  0.1590  1023.0606  0.103390 -428.996571 -428.989236 -428.988292 -429.029905  27.288 -1373.499857 -1381.339327 -1389.043255 -1277.305237
129045  gdb_129046                N=C1C=CNN=NC1=O       2.64255    1.800090    1.168630   5.1229   72.91 -0.2454 -0.0886  0.1568   979.7283  0.090389 -448.886648 -448.879332 -448.878387 -448.919072  26.865 -1316.793124 -1323.755963 -1330.866268 -1226.765035
129046  gdb_129047                N=C1C=CON=C1C#C       3.07005    1.546280    1.028340   2.5374   78.05 -0.2424 -0.0664  0.1760  1062.9248  0.088939 -415.542383 -415.534976 -415.534032 -415.574420  27.979 -1398.314700 -1405.221692 -1412.332624 -1308.659979
129047  gdb_129048                N=C1C=CON=C1C#N       3.07080    1.560400    1.034650   4.1243   71.38 -0.2656 -0.0985  0.1671  1034.1513  0.078607 -431.644001 -431.636965 -431.636021 -431.675810  25.927 -1313.476738 -1319.727356 -1326.245292 -1230.056319
129048  gdb_129049                N=C1C=CON=C1C=O       2.73559    1.587660    1.004610   5.2809   70.25 -0.2550 -0.0922  0.1628  1074.3521  0.089022 -452.716851 -452.709335 -452.708390 -452.750081  26.866 -1371.119088 -1377.957053 -1385.067358 -1281.956961
129049  gdb_129050                N=C1C=CON=CC1=N       2.65504    1.695320    1.088060   2.0664   76.88 -0.2512 -0.0774  0.1737  1038.4318  0.101787 -432.804987 -432.797585 -432.796641 -432.837713  27.416 -1414.154282 -1421.952337 -1429.656265 -1317.938327
129050  gdb_129051                N=C1C=CON=CC1=O       2.72606    1.675230    1.037600   3.7833   72.73 -0.2653 -0.1007  0.1646  1042.4816  0.089439 -452.696087 -452.688743 -452.687799 -452.730103  26.569 -1358.089491 -1365.035388 -1372.146320 -1269.420587
129051  gdb_129052                N=C1C=CON=NC1=N       2.57557    1.826780    1.189270   1.0211   73.82 -0.2482 -0.1045  0.1437   974.0673  0.087932 -448.850381 -448.842656 -448.841712 -448.882976  28.149 -1294.035255 -1300.741443 -1307.852375 -1204.114470
129052  gdb_129053                N=C1C=CON=NC1=O       2.39717    1.704250    1.166080   1.8606   72.85 -0.2674 -0.1280  0.1394  1000.1156  0.071175 -468.711841 -468.704558 -468.703614 -468.743464  27.481 -1219.371096 -1225.466091 -1231.984027 -1135.577937
129053  gdb_129054              N=C1C=NC(=O)NN=N1       3.13901    1.557650    1.163250   1.6880   67.57 -0.2720 -0.1013  0.1707   977.9720  0.078226 -464.947554 -464.940391 -464.939447 -464.979984  25.861 -1206.408015 -1212.577684 -1219.095620 -1122.761066
129054  gdb_129055              N=C1C=NC(=O)ON=N1       2.91439    1.649550    1.269440   3.4989   62.59 -0.2952 -0.1231  0.1721   927.1251  0.063778 -484.799632 -484.792284 -484.791339 -484.832196  26.044 -1125.856568 -1131.021594 -1136.945907 -1049.031268
129055  gdb_129056                N=C1C=NC=NN1C=O       2.87629    1.665570    1.054780   3.5922   71.08 -0.2536 -0.1063  0.1473  1028.8354  0.090613 -448.934689 -448.927471 -448.926527 -448.967122  26.071 -1346.939283 -1353.963619 -1361.074551 -1256.916842
129056  gdb_129057                N=C1C=NC=NNC1=O       2.62470    1.838150    1.155880   2.6263   72.39 -0.2558 -0.0975  0.1583   977.9219  0.091212 -448.918054 -448.910901 -448.909957 -448.950211  26.250 -1336.500671 -1343.565795 -1350.676727 -1246.305038
129057  gdb_129058                N=C1C=NC=NOC1=O       2.67246    1.885140    1.187540   2.3269   65.68 -0.2922 -0.1192  0.1730   945.0615  0.077538 -468.767227 -468.760122 -468.759178 -468.799295  25.731 -1254.126310 -1260.333001 -1266.850937 -1170.612392
129058  gdb_129059              N=C1C=NN(C=O)C=N1       5.34602    1.117190    0.924080   2.9085   75.55 -0.2596 -0.0765  0.1831  1154.9374  0.091068 -448.942834 -448.935737 -448.934793 -448.974936  25.812 -1352.050344 -1359.150609 -1366.261541 -1261.820198
129059  gdb_129060              N=C1C=NN(C=O)N=C1       5.31180    1.118360    0.923850   3.3108   78.01 -0.2536 -0.0837  0.1699  1157.8622  0.090589 -448.916513 -448.909426 -448.908482 -448.948443  26.012 -1335.533680 -1342.640219 -1349.751151 -1245.195602
129060  gdb_129061              N=C1C=NN(C=O)N=N1       5.25828    1.154040    0.946340   2.4183   72.92 -0.2677 -0.1009  0.1668  1120.7884  0.077604 -464.937633 -464.930444 -464.929500 -464.970150  25.640 -1200.182499 -1206.335852 -1212.853788 -1116.590142
129061  gdb_129062               N=C1C=NN2CCC2=C1       4.12005    1.391030    1.053880   4.5177   84.61 -0.1967 -0.0315  0.1652  1093.1140  0.127421 -396.917605 -396.910514 -396.909569 -396.949484  27.174 -1621.156324 -1630.927266 -1639.816559 -1511.293931
129062  gdb_129063               N=C1C=NN2CCC2=N1       4.09796    1.465590    1.098500   4.7725   78.73 -0.2252 -0.0486  0.1766  1044.6607  0.115641 -412.973447 -412.966533 -412.965589 -413.005170  26.177 -1507.593510 -1516.586342 -1524.883266 -1404.010599
129063  gdb_129064              N=C1C=NNC(=C1)C#C       3.67567    1.230730    0.922010   3.6316   86.12 -0.2123 -0.0496  0.1627  1180.2457  0.102374 -395.702435 -395.694832 -395.693888 -395.734560  28.972 -1486.477832 -1494.150385 -1501.854313 -1390.140768
129064  gdb_129065              N=C1C=NNC(=C1)C#N       3.65358    1.238230    0.924800   2.7868   79.22 -0.2341 -0.0739  0.1603  1152.0995  0.091926 -411.802449 -411.795177 -411.794233 -411.834432  26.978 -1400.633346 -1407.624424 -1414.735356 -1310.584549
129065  gdb_129066              N=C1C=NNC(=N)N=C1       3.36830    1.446860    1.036760   1.3983   79.98 -0.2451 -0.0933  0.1518  1073.7343  0.103888 -429.025807 -429.018566 -429.017622 -429.058225  27.053 -1391.845710 -1399.744166 -1407.448094 -1295.076292
129066  gdb_129067              N=C1C=NNC(=N1)C#C       3.67091    1.295300    0.957460   4.6650   79.56 -0.2336 -0.0650  0.1686  1129.7944  0.090633 -411.758140 -411.750648 -411.749704 -411.790439  27.829 -1372.829050 -1379.682075 -1386.793007 -1282.978546
129067  gdb_129068              N=C1C=NNC(=O)C=N1       3.33559    1.448150    1.044350   0.5797   72.66 -0.2616 -0.0987  0.1629  1051.6573  0.091292 -448.923863 -448.916661 -448.915717 -448.956431  26.394 -1340.145871 -1347.180247 -1354.291179 -1250.208144
129068  gdb_129069              N=C1C=NNC(=O)N=C1       3.32310    1.454910    1.055440   3.3010   73.41 -0.2625 -0.0989  0.1636  1047.0431  0.091292 -448.922120 -448.914972 -448.914028 -448.954466  26.252 -1339.052123 -1346.120384 -1353.231316 -1248.975088
129069  gdb_129070      [NH2+]=C1C=N[N-]C(C=O)=C1       3.90866    1.160530    0.895220   7.9584   75.31 -0.2331 -0.0721  0.1610  1202.5569  0.101568 -432.890709 -432.883023 -432.882079 -432.923057  28.520 -1467.945609 -1475.565451 -1483.269379 -1371.492456
129070  gdb_129071                N=C1C=NNC=C1C#C       3.09706    1.483680    1.003120   3.7506   84.33 -0.2075 -0.0479  0.1596  1095.1240  0.102576 -395.702435 -395.694862 -395.693918 -395.734526  28.925 -1486.477832 -1494.169210 -1501.873138 -1390.119433
129071  gdb_129072                N=C1C=NNC=C1C#N       3.07756    1.498360    1.007730   6.3780   77.10 -0.2339 -0.0696  0.1643  1068.3008  0.092427 -411.807185 -411.800015 -411.799071 -411.839084  26.682 -1403.605229 -1410.660312 -1417.771244 -1313.503721
129072  gdb_129073        [NH2+]=C1C=N[N-]C=C1C=O       3.27508    1.490760    1.024450   3.3081   74.60 -0.2361 -0.0834  0.1527  1062.4150  0.102617 -432.905951 -432.898618 -432.897674 -432.937646  27.713 -1477.510101 -1485.351454 -1493.055382 -1380.647184
129073  gdb_129074                N=C1C=NNC=CC1=O       2.68536    1.701370    1.041500   5.8531   78.60 -0.2383 -0.0695  0.1688  1053.5990  0.103575 -432.859358 -432.852054 -432.851109 -432.892477  27.115 -1448.272574 -1456.132124 -1463.835425 -1352.303230
129074  gdb_129075                N=C1C=NNC=NC1=N       2.54913    1.817410    1.177120   5.0819   76.46 -0.2457 -0.0715  0.1742   995.8197  0.103708 -429.023718 -429.016362 -429.015417 -429.056197  27.212 -1390.534844 -1398.361136 -1406.064436 -1293.803704
129075  gdb_129076                N=C1C=NNN=C1C#C       3.15383    1.533070    1.031610   2.0105   80.88 -0.2243 -0.0642  0.1600  1057.2152  0.090379 -411.729079 -411.721632 -411.720688 -411.761197  27.967 -1354.593011 -1361.474274 -1368.585206 -1264.628928
129076  gdb_129077                N=C1C=NNN=CC1=N       2.69573    1.740510    1.057640   3.1479   80.27 -0.2412 -0.0731  0.1681  1041.1508  0.103726 -428.990226 -428.982916 -428.981972 -429.023514  27.064 -1369.518312 -1377.373470 -1385.077398 -1273.294827
129077  gdb_129078                N=C1C=NNN=NC1=N       2.54164    1.877270    1.218270   3.3218   74.04 -0.2570 -0.0873  0.1697   960.1103  0.090356 -445.015847 -445.008537 -445.007593 -445.048145  26.900 -1236.991549 -1243.957526 -1251.068458 -1146.524204
129078  gdb_129079              N=C1C=NOC(=C1)C#C       3.71218    1.242590    0.930960   0.9476   82.55 -0.2419 -0.0678  0.1742  1158.8909  0.088853 -415.545810 -415.538383 -415.537439 -415.577880  27.955 -1400.465174 -1407.359615 -1414.470547 -1310.831160
129079  gdb_129080              N=C1C=NOC(=C1)C#N       3.68793    1.250060    0.933610   3.3590   75.10 -0.2683 -0.0911  0.1772  1131.4936  0.078371 -431.644112 -431.637017 -431.636073 -431.676032  25.985 -1313.546392 -1319.759986 -1326.277922 -1230.195626
129080  gdb_129081              N=C1C=NOC(=N)N=C1       3.20339    1.526260    1.124900   3.1022   73.62 -0.2725 -0.1096  0.1629  1013.9472  0.089546 -448.866572 -448.859290 -448.858346 -448.899116  26.722 -1304.195253 -1311.179428 -1318.290360 -1214.242465
129081  gdb_129082              N=C1C=NOC(=N1)C#C       3.70656    1.308060    0.966850   2.3169   75.96 -0.2680 -0.0771  0.1908  1109.0988  0.077115 -431.604820 -431.597481 -431.596537 -431.637041  26.899 -1288.890308 -1294.950790 -1301.468726 -1205.728423
129082  gdb_129083              N=C1C=NOC(=N1)C#N       3.68696    1.313630    0.968550   2.0497   69.08 -0.2934 -0.1033  0.1901  1083.7815  0.066459 -447.700548 -447.693511 -447.692567 -447.732630  25.092 -1200.356319 -1205.717128 -1211.642068 -1123.484583
129083  gdb_129084              N=C1C=NOC(=O)C=N1       3.14099    1.535380    1.148290   2.8476   66.60 -0.2864 -0.1120  0.1744   988.5749  0.076991 -468.766830 -468.759569 -468.758625 -468.799309  26.117 -1253.877189 -1259.985989 -1266.503925 -1170.621177
129084  gdb_129085              N=C1C=NOC(=O)N=C1       3.09289    1.559860    1.164930   3.8752   67.40 -0.2879 -0.1144  0.1736   981.3512  0.077256 -468.765092 -468.757935 -468.756991 -468.797484  25.819 -1252.786578 -1258.960639 -1265.478575 -1169.475973
129085  gdb_129086              N=C1C=NOC(C=O)=C1       3.92207    1.196190    0.916630   2.4527   74.78 -0.2611 -0.0971  0.1640  1163.5097  0.089124 -452.721879 -452.714569 -452.713625 -452.754115  26.655 -1374.274203 -1381.241435 -1388.352367 -1284.488333
129086  gdb_129087              N=C1C=NOC(C=O)=N1       3.88191    1.256710    0.949370   1.6167   67.98 -0.2823 -0.1094  0.1729  1115.7975  0.077211 -468.780577 -468.773282 -468.772338 -468.813074  25.828 -1262.503555 -1268.591020 -1275.108956 -1179.258838
129087  gdb_129088                N=C1C=NOC=C1C#C       3.08558    1.485820    1.002890   0.4628   78.73 -0.2358 -0.0654  0.1704  1080.9405  0.089080 -415.545582 -415.538158 -415.537214 -415.577655  27.954 -1400.322102 -1407.218425 -1414.329357 -1310.689971
129088  gdb_129089                N=C1C=NOC=C1C#N       3.06805    1.500060    1.007480   3.8967   71.92 -0.2664 -0.0856  0.1808  1054.3713  0.078774 -431.648386 -431.641326 -431.640382 -431.680283  25.848 -1316.228365 -1322.463922 -1328.981858 -1232.863167
129089  gdb_129090                N=C1C=NOC=C1C=O       2.72380    1.548590    0.987280   2.5294   70.79 -0.2587 -0.0852  0.1735  1084.5349  0.089532 -452.726035 -452.718717 -452.717773 -452.758299  26.586 -1376.882130 -1383.844343 -1390.955275 -1287.113830
129090  gdb_129091                N=C1C=NOC=CC1=O       2.67726    1.696720    1.076790   2.6586   72.23 -0.2603 -0.0907  0.1696  1024.3417  0.089293 -452.698860 -452.691549 -452.690604 -452.731596  26.663 -1359.829573 -1366.796178 -1373.906483 -1270.357458
129091  gdb_129092                N=C1C=NOC=NC1=N       2.57087    1.793160    1.190290   2.1032   71.18 -0.2756 -0.0850  0.1905   978.6359  0.089690 -448.868162 -448.860799 -448.859855 -448.900861  26.666 -1305.192992 -1312.126339 -1319.237271 -1215.337468
129092  gdb_129093                N=C1C=NOC=NC1=O       2.55966    1.798710    1.234920   3.5678   65.83 -0.2711 -0.0928  0.1783   948.5290  0.077103 -468.761040 -468.753761 -468.752817 -468.793579  25.948 -1250.243912 -1256.341416 -1262.859352 -1167.025550
129093  gdb_129094                N=C1C=NON=C1C#C       3.14783    1.524600    1.027130   2.2286   75.15 -0.2626 -0.0835  0.1791  1047.4445  0.076219 -431.552555 -431.545187 -431.544243 -431.584679  27.396 -1256.093550 -1262.135835 -1268.653771 -1172.870797
129094  gdb_129095                N=C1C=NON=C1C#N       3.13875    1.537110    1.031810   4.5568   68.70 -0.2925 -0.1071  0.1854  1021.9159  0.065689 -447.651128 -447.644088 -447.643144 -447.683061  25.500 -1169.344824 -1174.703751 -1180.628691 -1092.379590
129095  gdb_129096                N=C1C=NON=C1C=O       2.80605    1.561950    1.003420   4.3444   67.32 -0.2666 -0.1049  0.1617  1058.9105  0.076254 -468.726049 -468.718605 -468.717660 -468.758931  26.360 -1228.286744 -1234.280710 -1240.798019 -1145.283619
129096  gdb_129097                N=C1C=NON=CC1=N       2.63348    1.724550    1.087830   0.5705   73.98 -0.2777 -0.0934  0.1843  1020.6282  0.088585 -448.810671 -448.803260 -448.802316 -448.843528  27.147 -1269.116872 -1276.020099 -1283.131031 -1179.360495
129097  gdb_129098                N=C1C=NON=CC1=O       2.68022    1.716310    1.059090   1.8558   69.60 -0.2840 -0.1151  0.1688  1014.4323  0.076038 -468.700799 -468.693433 -468.692489 -468.734207  26.426 -1212.442142 -1218.485054 -1225.002990 -1129.769086
129098  gdb_129099                N=C1C=NON=NC1=N       2.36425    1.844360    1.224790   1.0431   74.01 -0.2497 -0.1022  0.1475   961.3822  0.074717 -464.852549 -464.844648 -464.843704 -464.885481  28.109 -1146.791523 -1152.498090 -1159.016026 -1063.459583
129099  gdb_129100                N=C1C=NON=NC1=O       2.05960    1.129890    1.081380   4.3959   57.39 -0.2803 -0.1236  0.1567  1175.9279  0.061433 -484.878482 -484.868947 -484.868003 -484.917747  28.788 -1175.335652 -1179.128317 -1185.053257 -1102.715291
129100  gdb_129101             N=C1CC2=C(N1)C=NN2       5.03784    1.278460    1.027660   0.3662   73.67 -0.1988  0.0047  0.2035  1081.3345  0.116823 -413.008516 -413.001574 -413.000630 -413.039817  27.144 -1529.599623 -1538.574884 -1546.871808 -1425.751904
129101  gdb_129102             N=C1CC2=C(N1)C=NO2       5.04787    1.289560    1.035590   2.9756   69.96 -0.2166 -0.0239  0.1926  1060.6400  0.103490 -432.855680 -432.848971 -432.848027 -432.886822  26.088 -1445.964596 -1454.197514 -1461.901442 -1348.754667
129102  gdb_129103             N=C1CC2=C(N1)N=NN2       5.09384    1.307710    1.048290   2.0697   70.07 -0.2120 -0.0137  0.1983  1048.1717  0.104475 -429.045011 -429.038164 -429.037219 -429.076367  26.248 -1403.896393 -1412.042087 -1419.745388 -1306.460560
129103  gdb_129104             N=C1CC2=C(N1)N=NO2       5.04331    1.318810    1.054040   2.4489   66.95 -0.2274 -0.0515  0.1759  1029.4689  0.090565 -448.896890 -448.890118 -448.889174 -448.928061  25.950 -1323.220071 -1330.524275 -1337.635207 -1232.405713
129104  gdb_129105             N=C1CC2=C(N1)ON=C2       5.03849    1.296100    1.037730   1.5987   70.98 -0.2159 -0.0076  0.2084  1059.1670  0.103138 -432.863142 -432.856142 -432.855197 -432.895024  26.432 -1450.647068 -1458.697381 -1466.400682 -1353.901496
129105  gdb_129106             N=C1CC2=C(N1)ON=N2       3.22839    1.298720    0.931520   1.6088   74.83 -0.2388 -0.0734  0.1654  1140.3218  0.090344 -448.955168 -448.947560 -448.946616 -448.987825  27.555 -1359.790040 -1366.569647 -1373.680579 -1269.908161
129106  gdb_129107             N=C1CC2=C(NN=C2)O1       5.03753    1.321790    1.053870   0.9903   68.93 -0.2229  0.0003  0.2232  1046.6716  0.104450 -432.885371 -432.878786 -432.877842 -432.916426  25.636 -1464.595966 -1472.906695 -1480.610623 -1367.331443
129107  gdb_129108             N=C1CC2=C(NN=N2)N1       5.06246    1.308270    1.047760   5.1866   70.47 -0.2168 -0.0005  0.2164  1048.3253  0.104144 -429.041759 -429.034937 -429.033993 -429.072943  26.469 -1401.855734 -1410.017116 -1417.721044 -1304.311969
129108  gdb_129109             N=C1CC2=C(O1)C=NN2       5.06508    1.313980    1.050120   1.8278   69.10 -0.2223 -0.0061  0.2162  1049.0876  0.104591 -432.883111 -432.876554 -432.875610 -432.914168  25.505 -1463.177796 -1471.506095 -1479.210023 -1365.914528
129109  gdb_129110             N=C1CC2=C(O1)C=NO2       5.07710    1.323060    1.056450   1.2365   65.63 -0.2397 -0.0333  0.2064  1029.9505  0.091123 -452.729251 -452.722870 -452.721925 -452.760223  24.580 -1378.900199 -1386.450388 -1393.560692 -1288.321158
129110  gdb_129111             N=C1CC2=C(O1)N=NN2       5.11175    1.347690    1.073630   4.0456   65.42 -0.2382 -0.0257  0.2125  1015.2041  0.092327 -448.917799 -448.911422 -448.910477 -448.948741  24.499 -1336.340656 -1343.892727 -1351.003032 -1245.382599
129111  gdb_129112             N=C1CC2=C(O1)N=NO2       5.05610    1.355850    1.076300   2.3222   62.67 -0.2506 -0.0621  0.1884   998.9012  0.078100 -468.769371 -468.762881 -468.761937 -468.800408  24.563 -1255.471689 -1262.064299 -1268.582235 -1171.310809
129112  gdb_129113             N=C1CC2=C(ON=C2)O1       5.04560    1.338870    1.065070   2.1980   65.63 -0.2406 -0.0156  0.2249  1024.6100  0.091225 -452.736172 -452.729788 -452.728843 -452.767135  24.583 -1383.243189 -1390.791495 -1397.901799 -1292.658500
129113  gdb_129114             N=C1CC2=C(ON=N2)O1       3.32624    1.314390    0.947670   2.5133   69.55 -0.2563 -0.0875  0.1688  1110.8393  0.077683 -468.829680 -468.822292 -468.821348 -468.862221  26.313 -1293.316129 -1299.345236 -1305.863172 -1210.099023
129114  gdb_129115               N=C1CN2N=CC=C2N1       5.02700    1.347460    1.070150   3.3047   74.70 -0.2122 -0.0026  0.2096  1051.3791  0.116336 -413.016225 -413.009167 -413.008223 -413.048092  26.771 -1534.437090 -1543.339560 -1551.636484 -1430.944541
129115  gdb_129116               N=C1CN2N=CC=C2O1       5.04389    1.385830    1.094640   1.1790   69.77 -0.2349 -0.0157  0.2191  1019.3582  0.104315 -432.889370 -432.882883 -432.881939 -432.920492  24.930 -1467.105374 -1475.477599 -1483.181527 -1369.882895
129116  gdb_129117               N=C1CN2N=CN=C2N1       5.12243    1.375540    1.091820   2.1717   69.40 -0.2307 -0.0133  0.2174  1017.9462  0.105009 -429.079984 -429.073118 -429.072174 -429.111783  25.482 -1425.842265 -1433.976037 -1441.679965 -1328.684419
129117  gdb_129118               N=C1CN2N=CN=C2O1       5.13630    1.417230    1.118600   1.6029   64.64 -0.2562 -0.0273  0.2289   985.8061  0.092940 -448.950882 -448.944583 -448.943639 -448.981897  23.664 -1357.100537 -1364.701553 -1371.812485 -1266.188288
129118  gdb_129119               N=C1CN2N=NC=C2N1       5.20338    1.336150    1.070330   4.5959   70.65 -0.2295 -0.0183  0.2112  1032.1736  0.104068 -429.049060 -429.042043 -429.041099 -429.081758  25.909 -1406.437177 -1414.476195 -1422.180123 -1309.843461
129119  gdb_129120               N=C1CN2N=NC=C2O1       5.21115    1.374460    1.095130   3.0745   65.80 -0.2534 -0.0315  0.2220  1000.3455  0.092081 -448.920224 -448.913882 -448.912938 -448.951224  24.056 -1337.862366 -1345.436399 -1352.547331 -1246.940704
129120  gdb_129121              N=C1N=CC(=O)NN=N1       3.19544    1.570700    1.201320   1.7406   66.89 -0.2728 -0.1039  0.1689   959.1002  0.078331 -464.947236 -464.940201 -464.939257 -464.979103  25.857 -1206.208467 -1212.458457 -1218.976393 -1122.208230
129121  gdb_129122              N=C1N=CC(=O)ON=N1       3.18865    1.528210    1.213900   2.8135   65.21 -0.2864 -0.1228  0.1636   951.0548  0.063095 -484.804483 -484.796778 -484.795834 -484.837381  26.903 -1128.900614 -1133.841620 -1139.766560 -1052.284902
129122  gdb_129123                N=C1N=CC=NN1C=O       2.90249    1.683440    1.072900   3.9311   71.30 -0.2523 -0.1061  0.1462  1018.8058  0.090611 -448.938032 -448.930849 -448.929905 -448.970419  26.001 -1349.037046 -1356.083345 -1363.194277 -1258.985739
129123  gdb_129124                N=C1N=CC=NNC1=O       2.54546    1.891540    1.207810   4.2843   71.47 -0.2613 -0.0940  0.1673   961.2105  0.091187 -448.923342 -448.916211 -448.915267 -448.955371  26.281 -1339.818939 -1346.897868 -1354.008800 -1249.542984
129124  gdb_129125                N=C1N=CC=NOC1=O       2.49637    1.942370    1.302660   5.5014   65.54 -0.2871 -0.1102  0.1769   917.7979  0.076975 -468.765988 -468.758787 -468.757843 -468.798118  26.016 -1253.348826 -1259.495277 -1266.013213 -1169.873814
129125  gdb_129126              N=C1N=CN(C=O)N=N1       5.10628    1.160930    0.961680   2.8256   70.85 -0.2700 -0.1014  0.1686  1110.6753  0.077698 -464.958803 -464.951633 -464.950688 -464.991186  25.622 -1213.466864 -1219.632140 -1226.149448 -1129.790421
129126  gdb_129127                N=C1N=CN=NN1C=O       2.88972    1.718970    1.080290   2.9377   66.27 -0.2751 -0.1248  0.1503   996.1843  0.077862 -464.961718 -464.954441 -464.953497 -464.994724  25.516 -1215.296053 -1221.394185 -1227.912121 -1132.010548
129127  gdb_129128                N=C1N=CN=NNC1=O       2.64015    1.884960    1.234850   2.3794   66.88 -0.2694 -0.1087  0.1607   930.6266  0.078497 -464.947275 -464.940209 -464.939265 -464.979195  25.720 -1206.232940 -1212.463477 -1218.981413 -1122.265961
129128  gdb_129129                N=C1N=CN=NOC1=O       2.63537    1.909260    1.301390   4.5087   62.75 -0.2958 -0.1306  0.1652   896.4988  0.063998 -484.800977 -484.793699 -484.792755 -484.833095  26.038 -1126.700567 -1131.909519 -1137.834459 -1049.595399
129129  gdb_129130                N=C1N=CNN=C1C#C       3.15671    1.561990    1.044940   4.0252   79.04 -0.2296 -0.0650  0.1646  1047.5775  0.090693 -411.757513 -411.750082 -411.749138 -411.789739  27.828 -1372.435602 -1379.326905 -1386.437837 -1282.539290
129130  gdb_129131                N=C1N=CNN=NC1=N       2.46115    1.932780    1.303730   5.3503   71.64 -0.2630 -0.0877  0.1753   934.6856  0.090783 -445.050420 -445.043130 -445.042185 -445.082666  26.724 -1258.686418 -1265.664945 -1272.775250 -1168.186442
129131  gdb_129132                N=C1N=CON=C1C#C       3.16029    1.565310    1.046820   0.8193   73.26 -0.2649 -0.0813  0.1836  1031.7533  0.077290 -431.603618 -431.596313 -431.595369 -431.635824  26.905 -1288.136042 -1294.217860 -1300.735796 -1204.964745
129132  gdb_129133                N=C1N=CON=C1C#N       3.15523    1.578210    1.052010   4.8624   67.01 -0.2920 -0.1083  0.1837  1006.1599  0.066755 -447.701791 -447.694823 -447.693879 -447.733781  24.988 -1201.136312 -1206.540420 -1212.465360 -1124.206846
129133  gdb_129134                N=C1N=CON=C1C=O       2.85222    1.587950    1.020050   3.3674   65.28 -0.2684 -0.1072  0.1612  1044.5930  0.077258 -468.777188 -468.769735 -468.768791 -468.810771  25.873 -1260.376927 -1266.365245 -1272.883181 -1177.813685
129134  gdb_129135                N=C1N=CON=CC1=O       2.61654    1.782030    1.157920   2.6672   66.60 -0.2772 -0.1048  0.1724   972.5272  0.077044 -468.757847 -468.750530 -468.749586 -468.790630  26.054 -1248.240275 -1254.313935 -1260.831871 -1165.175026
129135  gdb_129136                N=C1N=CON=NC1=N       3.83962    0.769470    0.641010   3.5273   62.57 -0.2773 -0.0846  0.1927  1564.4015  0.074895 -465.038154 -465.028638 -465.027694 -465.077808  29.027 -1263.260331 -1267.953471 -1274.471407 -1184.146506
129136  gdb_129137                N=C1N=CON=NC1=O       2.03956    1.118390    1.099310   3.2532   56.55 -0.2881 -0.1036  0.1846  1174.3576  0.062519 -484.934899 -484.925454 -484.924510 -484.974639  28.226 -1210.737827 -1214.586968 -1220.511908 -1138.415533
129137  gdb_129138              N=C1N=NN(C=O)N=N1       4.95009    1.206050    1.014070   2.9922   66.98 -0.2720 -0.1134  0.1586  1061.7612  0.064704 -480.954091 -480.947070 -480.946126 -480.986014  25.122 -1061.905870 -1067.275465 -1073.200405  -984.318148
129138  gdb_129139               N=C1N=NN2CCC2=N1       4.18489    1.511740    1.154740   5.4000   73.68 -0.2468 -0.0684  0.1784   996.2253  0.103027 -428.998943 -428.992256 -428.991312 -429.030138  25.602 -1374.988308 -1383.234404 -1390.938332 -1277.451447
129139  gdb_129140              N=C1N=NNC(=N1)C#C       3.94796    1.286890    0.987040   5.2243   75.87 -0.2562 -0.0812  0.1750  1094.2614  0.077836 -427.777750 -427.770429 -427.769485 -427.809843  27.083 -1236.530330 -1242.601479 -1249.119415 -1152.927933
129140  gdb_129141                N=C1N=NNC=C1C#C       3.18524    1.497480    1.018600   4.8599   80.70 -0.2233 -0.0715  0.1518  1066.4778  0.089790 -411.727444 -411.719874 -411.718930 -411.759873  28.333 -1353.567033 -1360.371114 -1367.482046 -1263.798106
129141  gdb_129142                N=C1N=NNC=CC1=O       2.56883    1.826920    1.203270   5.9730   72.31 -0.2454 -0.0806  0.1648   967.7643  0.090190 -448.884702 -448.877413 -448.876469 -448.916843  26.944 -1315.571991 -1322.551774 -1329.662706 -1225.366317
129142  gdb_129143                N=C1N=NNN=C1C#C       3.24222    1.546610    1.047110   2.5602   76.71 -0.2445 -0.0889  0.1556  1029.3011  0.077704 -427.753914 -427.746430 -427.745486 -427.787299  27.256 -1221.573025 -1227.541891 -1234.059827 -1138.781370
129143  gdb_129144                N=C1N=NNN=NC1=N       2.37865    2.012650    1.325790   2.9507   68.89 -0.2723 -0.1100  0.1623   911.3984  0.077153 -461.041601 -461.034186 -461.033242 -461.074420  26.635 -1104.548244 -1110.559153 -1117.077089 -1020.785206
129144  gdb_129145              N=C1N=NOC(=N1)C#C       2.33041    0.899730    0.661430   1.3249   67.64 -0.2741 -0.0739  0.2002  1535.2853  0.058362 -447.745318 -447.734111 -447.733167 -447.786853  33.353 -1228.449896 -1231.193993 -1237.118933 -1157.510004
129145  gdb_129146              N=C1N=NOC(=N1)C#N       2.29868    0.896000    0.659260   4.7562   61.87 -0.3053 -0.1011  0.2041  1515.1478  0.047682 -463.843950 -463.833025 -463.832081 -463.885331  31.663 -1141.738193 -1143.770067 -1149.102011 -1077.079038
129146  gdb_129147              N=C1N=NOC(C=O)=N1       2.07960    0.915320    0.647150   3.7442   60.90 -0.2669 -0.1047  0.1622  1552.8181  0.058088 -484.918598 -484.907347 -484.906403 -484.960417  32.590 -1200.508803 -1203.224662 -1209.149602 -1129.491100
129147  gdb_129148                N=C1N=NOC=C1C#C       3.06543    1.507480    1.010530   1.2719   77.48 -0.2385 -0.0947  0.1438  1059.3938  0.074955 -431.582378 -431.574434 -431.573490 -431.615231  28.818 -1274.807751 -1280.488590 -1287.006526 -1192.042452
129148  gdb_129149                N=C1N=NOC=C1C#N       2.78790    0.809120    0.687440   3.3450   66.90 -0.2736 -0.0779  0.1957  1517.0218  0.059419 -447.771635 -447.760747 -447.759803 -447.812352  32.206 -1244.964051 -1247.908323 -1253.833263 -1173.510856
129149  gdb_129150                N=C1N=NOC=C1C=O       2.63910    0.817610    0.676690   3.9805   66.80 -0.2526 -0.0688  0.1838  1544.3307  0.070151 -468.851331 -468.840202 -468.839258 -468.892368  32.938 -1306.902327 -1310.583922 -1317.101858 -1229.016537
129150  gdb_129151                N=C1N=NOC=CC1=O       3.70107    0.774100    0.640200   4.5424   61.68 -0.2590 -0.0911  0.1678  1561.7812  0.073764 -468.863742 -468.854114 -468.853170 -468.903523  29.528 -1314.690341 -1319.313827 -1325.831763 -1236.016400
129151  gdb_129152                N=C1N=NOC=NC1=O       2.25042    1.755870    1.260830   3.1831   67.77 -0.2907 -0.1337  0.1570   960.2723  0.058887 -484.764000 -484.757010 -484.756066 -484.795285  26.568 -1103.497167 -1108.886842 -1114.811782 -1025.869283
129152  gdb_129153                N=C1N=NON=C1C#C       3.19399    1.541390    1.039660   1.8040   72.14 -0.2749 -0.1017  0.1731  1022.1599  0.063166 -447.586044 -447.578495 -447.577551 -447.618954  27.347 -1128.504028 -1133.543553 -1139.468493 -1052.151870
129153  gdb_129154                N=C1N=NON=C1C#N       3.15390    1.552820    1.040520   3.1578   66.21 -0.2975 -0.1254  0.1721   999.9334  0.052252 -463.683626 -463.676236 -463.675291 -463.716557  25.832 -1041.133440 -1045.383558 -1050.714875  -971.171834
129154  gdb_129155                N=C1N=NON=C1C=O       2.87307    1.556950    1.015840   3.0594   64.97 -0.2734 -0.1176  0.1558  1035.0133  0.062742 -484.759917 -484.752125 -484.751181 -484.793327  26.799 -1100.935048 -1105.821460 -1111.746400 -1024.640621
129155  gdb_129156                N=C1N=NON=CC1=O       2.35325    1.832130    1.188380   1.8301   71.19 -0.2519 -0.1162  0.1356   959.2761  0.061936 -484.744516 -484.736620 -484.735676 -484.777506  27.659 -1091.270781 -1096.091933 -1102.016873 -1014.712801
129156  gdb_129157                N=C1N=NON=NC1=N       3.79611    0.777310    0.645200   0.7331   60.53 -0.2879 -0.1246  0.1633  1540.5408  0.061219 -481.027413 -481.017781 -481.016837 -481.067154  29.184 -1107.916085 -1111.647254 -1117.572194 -1035.234228
129157  gdb_129158                N=C1N=NON=NC1=O       2.12624    1.802610    1.281190   1.7154   66.42 -0.3091 -0.1437  0.1654   946.0573  0.044521 -500.734208 -500.727484 -500.726540 -500.765324  25.306  -936.198247  -940.865659  -946.197603  -864.841689
129158  gdb_129159              N=C1NC(=N)C=NN=C1       2.46793    1.807170    1.137180   0.0550   76.12 -0.2535 -0.0825  0.1711  1016.9264  0.103038 -429.021689 -429.014369 -429.013425 -429.053750  27.661 -1389.261628 -1397.110510 -1404.814438 -1292.268189
129159  gdb_129160              N=C1NC(=NO1)C1CC1       5.44412    0.989890    0.894420   4.1591   73.41 -0.2200  0.0044  0.2245  1282.6070  0.125430 -434.051559 -434.043707 -434.042763 -434.084796  29.379 -1568.537812 -1577.830592 -1586.720512 -1459.271552
129160  gdb_129161              N=C1NC(=NO1)C1CN1       5.66928    0.993760    0.899430   2.8445   69.98 -0.2282 -0.0080  0.2203  1250.1127  0.114342 -450.089868 -450.082219 -450.081275 -450.122719  28.304 -1443.972883 -1452.503867 -1460.800791 -1340.841778
129161  gdb_129162              N=C1NC(=NO1)C1CO1       4.44033    1.099880    0.936000   3.4074   65.95 -0.2300 -0.0156  0.2144  1188.0771  0.101471 -469.969661 -469.962212 -469.961268 -470.002128  27.513 -1380.812847 -1388.580781 -1396.284709 -1284.178343
129162  gdb_129163               N=C1NC(CC#C)=NO1       6.31078    0.905090    0.795420   3.6807   70.91 -0.2284  0.0027  0.2311  1344.3677  0.099931 -432.823506 -432.815221 -432.814277 -432.857102  30.136 -1425.775122 -1433.019085 -1440.723013 -1330.105099
129163  gdb_129164               N=C1NC(CC#N)=NO1       6.39091    0.904970    0.796610   4.7815   66.10 -0.2424 -0.0152  0.2272  1314.2645  0.089573 -448.927263 -448.919334 -448.918390 -448.960695  28.127 -1342.279402 -1348.857578 -1355.968510 -1252.883842
129164  gdb_129165               N=C1NC(CC=O)=NO1       6.68186    0.822160    0.742170   3.0103   66.28 -0.2360 -0.0434  0.1926  1416.4069  0.099902 -470.003766 -469.995482 -469.994538 -470.038155  28.996 -1402.214041 -1409.458005 -1417.161933 -1306.785610
129165  gdb_129166               N=C1NC(NC=O)=NO1       5.83407    0.970930    0.837450   5.7075   64.75 -0.2295 -0.0306  0.1989  1263.1408  0.089263 -486.068280 -486.060213 -486.059269 -486.102249  28.441 -1294.092985 -1300.583939 -1307.694871 -1204.778374
129166  gdb_129167               N=C1NC(OC=O)=NO1       7.12225    0.870790    0.781890   1.1185   60.45 -0.2433 -0.0454  0.1979  1322.7599  0.076734 -505.944719 -505.936964 -505.936020 -505.977873  27.138 -1228.828284 -1234.626468 -1241.144404 -1145.739818
129167  gdb_129168             N=C1NC2=C(N1)C=NO2       5.36622    1.322570    1.061850   1.2676   68.78 -0.1946 -0.0076  0.1870  1024.0710  0.091611 -448.911041 -448.904039 -448.903095 -448.942420  26.590 -1332.099951 -1339.259828 -1346.370760 -1241.416115
129168  gdb_129169             N=C1NC2=C(N1)N=NN2       5.40758    1.339950    1.074920   2.5434   68.53 -0.1943 -0.0015  0.1928  1011.6376  0.092599 -445.095010 -445.088014 -445.087070 -445.126287  26.666 -1286.667044 -1293.830059 -1300.940991 -1195.559012
129169  gdb_129170             N=C1NC2=C(N1)N=NO2       3.17231    1.362230    0.954510   1.6843   73.55 -0.2145 -0.0844  0.1301  1103.6685  0.078575 -464.999267 -464.991677 -464.990733 -465.031640  27.697 -1238.858388 -1244.760110 -1251.278046 -1155.175671
129170  gdb_129171             N=C1NC2=C(NN=C2)O1       5.40052    1.342390    1.075520   0.8206   67.04 -0.1988  0.0174  0.2162  1014.3739  0.092529 -448.932748 -448.925922 -448.924978 -448.963972  26.061 -1345.721288 -1352.991608 -1360.102540 -1254.940189
129171  gdb_129172             N=C1NC2=C(O1)C=NN2       5.40161    1.340820    1.074740   2.2976   67.25 -0.2009  0.0154  0.2162  1014.7687  0.092712 -448.931897 -448.925154 -448.924210 -448.962972  25.890 -1345.187278 -1352.509681 -1359.620613 -1254.312680
129172  gdb_129173             N=C1NC2=C(O1)C=NO2       5.40883    1.352980    1.082260   0.9071   64.60 -0.2148 -0.0175  0.1974   995.2424  0.079257 -468.781302 -468.774698 -468.773753 -468.812466  24.937 -1262.958499 -1269.479572 -1275.996881 -1178.877313
129173  gdb_129174             N=C1NC2=C(O1)N=NN2       5.45662    1.373880    1.098010   4.4579   64.14 -0.2149 -0.0131  0.2018   981.6592  0.080241 -464.964597 -464.958011 -464.957067 -464.995601  24.990 -1217.102651 -1223.634392 -1230.152328 -1132.560874
129174  gdb_129175             N=C1NC2=C(O1)N=NO2       3.07501    1.420150    0.971480   1.4338   69.57 -0.2347 -0.0994  0.1353  1074.9237  0.066105 -484.873302 -484.865984 -484.865040 -484.905567  26.270 -1172.085156 -1177.269007 -1183.193947 -1095.072231
129175  gdb_129176             N=C1NC2=C(ON=C2)O1       5.40247    1.358860    1.086420   2.3764   63.85 -0.2157 -0.0187  0.1970   992.8159  0.079357 -468.780724 -468.774218 -468.773274 -468.811641  24.884 -1262.595799 -1269.178368 -1275.696304 -1178.359618
129176  gdb_129177             N=C1NC2=C(ON=N2)O1       3.28852    1.370690    0.969040   2.4673   68.74 -0.2293 -0.0989  0.1304  1076.8855  0.065945 -484.873271 -484.865926 -484.864982 -484.905499  26.385 -1172.065703 -1177.232612 -1183.157552 -1095.029560
129177  gdb_129178                 N=C1NC=NN1CC#C       3.02591    1.288270    1.029040   3.4146   73.74 -0.1971  0.0160  0.2131  1144.6549  0.112873 -412.954793 -412.946353 -412.945409 -412.988836  30.765 -1495.887957 -1503.923210 -1512.220134 -1393.760867
129178  gdb_129179                 N=C1NC=NN1CC#N       3.01664    1.308240    1.044860   5.8896   68.80 -0.2134  0.0008  0.2142  1108.7847  0.102617 -429.061390 -429.053350 -429.052406 -429.095201  28.635 -1414.174363 -1421.571439 -1429.275367 -1318.279065
129179  gdb_129180               N=C1NCC2=C1C=NO2       3.38255    1.633230    1.110400   3.9532   70.58 -0.2392 -0.0248  0.2144  1001.9621  0.104122 -432.862470 -432.855809 -432.854865 -432.893508  25.750 -1450.225382 -1458.488421 -1466.192349 -1352.950192
129180  gdb_129181               N=C1NCC2=C1N=NN2       3.34997    1.682740    1.129440   7.4029   71.02 -0.2357 -0.0141  0.2216   988.2728  0.104998 -429.042660 -429.035979 -429.035035 -429.073677  25.821 -1402.421119 -1410.670980 -1418.374908 -1304.772561
129181  gdb_129182               N=C1NCC2=C1N=NO2       2.14518    1.926700    1.022590   3.6287   74.28 -0.2402 -0.0767  0.1635  1058.1346  0.089873 -448.939516 -448.931738 -448.930794 -448.972140  28.027 -1349.968269 -1356.641200 -1363.752132 -1260.065682
129182  gdb_129183       [NH2+]=C1NCC2=C1[N-]N=N2       3.31438    1.707000    1.135750  10.6211   72.88 -0.2289 -0.0444  0.1845   982.0784  0.104170 -429.038603 -429.031490 -429.030546 -429.069921  27.183 -1399.875315 -1407.854092 -1415.558020 -1302.415637
129183  gdb_129184               N=C1NCC2=C1ON=C2       3.29435    1.693350    1.127230   5.8371   71.56 -0.2405 -0.0429  0.1976   992.6030  0.104146 -432.859571 -432.852863 -432.851919 -432.890696  25.734 -1448.406234 -1456.639779 -1464.343707 -1351.185637
129184  gdb_129185               N=C1NCC2=C1ON=N2       3.35965    1.698280    1.136820   5.4990   68.38 -0.2514 -0.0665  0.1848   969.3199  0.091042 -448.898976 -448.892099 -448.891155 -448.930262  25.817 -1324.529054 -1331.767371 -1338.878303 -1233.786860
129185  gdb_129186              N=C1NN=C(C=C1)C#C       5.71852    1.046960    0.884940   1.4225   86.59 -0.2147 -0.0655  0.1492  1226.0744  0.102225 -395.707532 -395.700032 -395.699087 -395.739517  28.861 -1489.676246 -1497.413432 -1505.116732 -1393.251330
129186  gdb_129187              N=C1NN=C(C=C1)C#N       5.68884    1.051760    0.887650   2.8135   79.53 -0.2388 -0.0875  0.1513  1195.9633  0.091967 -411.810477 -411.803364 -411.802419 -411.842262  26.700 -1405.670988 -1412.761840 -1419.872144 -1315.497945
129187  gdb_129188              N=C1NN=C(C=N1)C#C       5.88048    1.072760    0.907250   2.2956   82.94 -0.2270 -0.0885  0.1385  1186.3615  0.090571 -411.759084 -411.751702 -411.750757 -411.791247  27.730 -1373.421418 -1380.343470 -1387.453774 -1283.485573
129188  gdb_129189              N=C1NN=C(C=N1)C#N       5.85156    1.077380    0.909860   1.9985   75.81 -0.2539 -0.1106  0.1433  1156.9337  0.080255 -427.860498 -427.853498 -427.852553 -427.892453  25.589 -1288.455445 -1294.728025 -1301.245333 -1204.766452
129189  gdb_129190              N=C1NN=C(C=O)C=C1       5.13587    1.054160    0.874630   1.5625   79.74 -0.2311 -0.0876  0.1435  1226.4191  0.102581 -432.883687 -432.876330 -432.875386 -432.915838  27.387 -1463.539241 -1471.365533 -1479.069461 -1366.962468
129190  gdb_129191               N=C1NN=C(N1)OC=O       6.88663    0.869140    0.778880   1.8782   64.01 -0.2153 -0.0305  0.1847  1342.8269  0.089734 -486.086798 -486.078846 -486.077902 -486.119929  28.340 -1305.713197 -1312.276314 -1319.387246 -1215.872734
129191  gdb_129192              N=C1NN=C(N=C1)C#C       5.88766    1.075150    0.909130   1.9847   82.47 -0.2283 -0.0809  0.1474  1186.2414  0.090182 -411.751462 -411.744064 -411.743120 -411.783465  27.973 -1368.638545 -1375.550556 -1382.661488 -1278.602298
129192  gdb_129193              N=C1NN=C(N=C1)C#N       5.86033    1.080280    0.912140   4.6976   75.31 -0.2553 -0.1031  0.1522  1156.6477  0.079866 -427.853149 -427.846131 -427.845187 -427.884940  25.862 -1283.843881 -1290.105166 -1296.623102 -1200.051977
129193  gdb_129194               N=C1NN=C(NC=O)O1       5.87731    0.981850    0.841770   3.6667   65.53 -0.2173 -0.0264  0.1910  1255.3105  0.089693 -486.087407 -486.079413 -486.078469 -486.120873  28.255 -1306.095350 -1312.632111 -1319.743043 -1216.465102
129194  gdb_129195                N=C1NN=C2OCCN12       3.30519    1.702660    1.144630   2.3648   67.77 -0.1979  0.0458  0.2437   997.4636  0.116358 -450.129019 -450.121905 -450.120960 -450.160787  26.768 -1468.540487 -1477.407190 -1485.703486 -1364.729791
129195  gdb_129196              N=C1NN=CC(=C1)C#C       3.65440    1.221090    0.915260   1.7611   85.05 -0.2170 -0.0714  0.1456  1187.1301  0.102269 -395.708550 -395.701012 -395.700068 -395.740603  28.891 -1490.315050 -1498.028390 -1505.732318 -1393.932805
129196  gdb_129197              N=C1NN=CC(=C1)C#N       3.63230    1.228580    0.918060   3.6906   78.00 -0.2376 -0.0950  0.1427  1158.4772  0.091972 -411.810416 -411.803253 -411.802308 -411.842286  26.761 -1405.632710 -1412.692186 -1419.802491 -1315.513005
129197  gdb_129198              N=C1NN=CC(=N)C=C1       3.46256    1.354920    0.973850   2.0511   84.83 -0.2413 -0.0727  0.1686  1135.7384  0.115909 -412.976423 -412.969068 -412.968124 -413.008697  28.020 -1509.460977 -1518.177077 -1526.474001 -1406.223824
129198  gdb_129199              N=C1NN=CC(=N)N=C1       3.43350    1.420050    1.004570   2.3856   79.89 -0.2486 -0.0880  0.1606  1092.1457  0.103734 -429.023692 -429.016315 -429.015371 -429.056942  27.260 -1390.518528 -1398.331643 -1406.035571 -1294.271198
129199  gdb_129200              N=C1NN=CC(=N1)C#C       3.68712    1.283680    0.952180   3.0334   80.40 -0.2290 -0.0937  0.1353  1134.8087  0.090519 -411.758170 -411.750748 -411.749804 -411.790398  27.719 -1372.847875 -1379.744826 -1386.855758 -1282.952818
129200  gdb_129201              N=C1NN=CC(=N1)C#N       3.67144    1.289050    0.954070   2.7266   73.49 -0.2503 -0.1191  0.1313  1108.3924  0.079979 -427.857058 -427.849970 -427.849026 -427.889137  25.772 -1286.296814 -1292.514173 -1299.032109 -1202.685632
129201  gdb_129202              N=C1NN=CC(=O)C=C1       3.46685    1.352350    0.972860   2.4973   78.49 -0.2506 -0.0901  0.1605  1116.1127  0.103306 -432.867282 -432.860002 -432.859058 -432.899565  27.295 -1453.244956 -1461.119566 -1468.823494 -1356.751014
129202  gdb_129203              N=C1NN=CC(=O)C=N1       3.32864    1.453700    1.049900   1.0870   73.92 -0.2567 -0.1099  0.1468  1048.2822  0.091142 -448.914364 -448.907199 -448.906255 -448.946635  26.447 -1334.185163 -1341.242757 -1348.353689 -1244.061065
129203  gdb_129204              N=C1NN=CC(C=O)=C1       3.83236    1.176140    0.899950   1.6499   77.52 -0.2293 -0.0942  0.1351  1191.8723  0.102699 -432.886837 -432.879461 -432.878517 -432.918983  27.438 -1465.515894 -1473.330264 -1481.034192 -1368.935984
129204  gdb_129205              N=C1NN=CC(C=O)=N1       3.17439    1.357240    0.950740   3.3625   71.63 -0.2393 -0.1186  0.1207  1124.9189  0.090410 -448.928173 -448.920715 -448.919771 -448.961003  26.631 -1342.850435 -1349.724168 -1356.835100 -1253.077115
129205  gdb_129206                N=C1NN=CC=C1C#C       3.15671    1.488790    1.011660   1.6339   84.60 -0.2132 -0.0728  0.1404  1088.1205  0.102427 -395.707567 -395.700074 -395.699129 -395.739574  28.709 -1489.698208 -1497.439787 -1505.143087 -1393.287098
129206  gdb_129207                N=C1NN=CC=C1C#N       3.14527    1.501720    1.016420   5.1942   77.31 -0.2365 -0.0966  0.1399  1061.4757  0.092099 -411.810203 -411.803074 -411.802129 -411.842033  26.620 -1405.499051 -1412.579862 -1419.690167 -1315.354245
129207  gdb_129208                N=C1NN=CC=C1C=O       2.80098    1.532290    0.990460   3.4020   75.96 -0.2288 -0.0969  0.1319  1095.6562  0.102898 -432.886922 -432.879549 -432.878605 -432.919125  27.316 -1465.569232 -1473.385484 -1481.089412 -1369.025090
129208  gdb_129209                N=C1NN=CC=CC1=N       2.61722    1.754120    1.064240   3.2650   84.57 -0.2276 -0.0770  0.1507  1059.8341  0.115532 -412.965867 -412.958384 -412.957440 -412.999532  27.943 -1502.836992 -1511.472771 -1519.769695 -1400.472704
129209  gdb_129210                N=C1NN=CC=CC1=O       2.63526    1.756530    1.053990   4.1142   79.60 -0.2395 -0.0917  0.1478  1046.0636  0.103128 -432.859846 -432.852500 -432.851556 -432.892893  27.169 -1448.578799 -1456.411993 -1464.115921 -1352.564274
129210  gdb_129211                N=C1NN=CC=NC1=N       2.48915    1.888600    1.231600   3.8090   76.84 -0.2443 -0.0852  0.1590   974.3771  0.103187 -429.019741 -429.012396 -429.011452 -429.051996  27.384 -1388.039240 -1395.872435 -1403.576363 -1291.167538
129211  gdb_129212                N=C1NN=CC=NC1=O       2.50035    1.890540    1.256190   4.9239   71.46 -0.2536 -0.0928  0.1608   950.8375  0.090672 -448.912743 -448.905485 -448.904541 -448.944878  26.655 -1333.167971 -1340.167206 -1347.278138 -1242.958532
129212  gdb_129213                 N=C1NN=CN1CC#N       3.18356    1.256160    0.970980   3.2605   68.61 -0.2144  0.0010  0.2154  1144.9839  0.102528 -429.060366 -429.052176 -429.051232 -429.094567  28.708 -1413.531793 -1420.834743 -1428.538671 -1317.881224
129213  gdb_129214                N=C1NN=CN=C1C#C       3.19692    1.539640    1.039180   1.3772   80.34 -0.2283 -0.0898  0.1384  1051.0393  0.090392 -411.752012 -411.744612 -411.743668 -411.784073  27.806 -1368.983675 -1375.894431 -1383.005363 -1278.983824
129214  gdb_129215                N=C1NN=CN=C1C#N       3.19256    1.550050    1.043440   5.4295   73.27 -0.2521 -0.1156  0.1365  1025.8775  0.079893 -427.851527 -427.844469 -427.843525 -427.883403  25.858 -1282.826061 -1289.062246 -1295.580182 -1199.087495
129215  gdb_129216                N=C1NN=CN=C1C=O       2.85752    1.566860    1.011970   4.3787   71.68 -0.2436 -0.1133  0.1303  1064.3149  0.090465 -448.924818 -448.917373 -448.916429 -448.957613  26.680 -1340.745142 -1347.627033 -1354.737965 -1250.949859
129216  gdb_129217                N=C1NN=CN=CC1=N       2.61478    1.836120    1.154000   1.5747   77.46 -0.2383 -0.0881  0.1502   995.8308  0.103184 -429.013136 -429.005775 -429.004831 -429.045670  27.314 -1383.894543 -1391.717698 -1399.421626 -1287.197917
129217  gdb_129218                N=C1NN=CN=CC1=O       2.64945    1.826130    1.119650   2.9026   73.65 -0.2487 -0.1075  0.1412   992.1461  0.090632 -448.902534 -448.895225 -448.894281 -448.935246  26.610 -1326.761731 -1333.728964 -1340.839896 -1236.914365
129218  gdb_129219              N=C1NN=NC(=C1)C#C       3.75783    1.242870    0.933970   0.5095   81.38 -0.2391 -0.0846  0.1545  1154.4415  0.089731 -411.731030 -411.723616 -411.722672 -411.763033  28.036 -1355.817281 -1362.719252 -1369.830184 -1265.781034
129219  gdb_129220              N=C1NN=NC(=C1)C#N       3.73683    1.250660    0.937050   4.6964   74.05 -0.2633 -0.1084  0.1550  1126.2730  0.079317 -427.831432 -427.824371 -427.823427 -427.863254  26.001 -1270.216268 -1276.450570 -1282.968506 -1186.443816
129220  gdb_129221              N=C1NN=NC(=N)C=C1       3.52168    1.386250    0.995850   2.1148   80.89 -0.2536 -0.0813  0.1723  1100.2345  0.102979 -429.000213 -428.992758 -428.991814 -429.034404  27.458 -1375.785245 -1383.549413 -1391.253341 -1280.128400
129221  gdb_129222              N=C1NN=NC(=N)C=N1       3.49702    1.463150    1.038190   0.6806   76.06 -0.2651 -0.1022  0.1629  1050.3310  0.091218 -445.051471 -445.044174 -445.043230 -445.085106  26.356 -1259.345930 -1266.320065 -1273.430997 -1169.717564
129222  gdb_129223              N=C1NN=NC(=N)N=C1       3.24221    1.555490    1.177770   3.5374   73.24 -0.2579 -0.0911  0.1669   986.6453  0.090626 -445.046962 -445.039759 -445.038815 -445.079071  26.777 -1256.516491 -1263.549612 -1270.660544 -1165.930547
129223  gdb_129224              N=C1NN=NC(=N1)C#C       3.80043    1.307300    0.972700   0.9953   76.13 -0.2565 -0.1064  0.1501  1102.1496  0.078126 -427.784343 -427.777043 -427.776099 -427.816484  26.837 -1240.667497 -1246.751824 -1253.269760 -1157.095221
129224  gdb_129225              N=C1NN=NC(=N1)C#N       3.78506    1.313130    0.974910   3.3817   68.94 -0.2802 -0.1326  0.1477  1076.1744  0.067545 -443.881608 -443.874642 -443.873698 -443.913561  24.928 -1153.097988 -1158.502723 -1164.427663 -1075.785114
129225  gdb_129226              N=C1NN=NC(=O)C=C1       3.32265    1.455340    1.080520   2.9330   72.70 -0.2506 -0.0971  0.1535  1035.5945  0.090001 -448.889107 -448.881780 -448.880836 -448.921573  26.963 -1318.336168 -1325.292105 -1332.403037 -1228.334435
129226  gdb_129227              N=C1NN=NC(=O)C=N1       3.05222    1.591960    1.186780   2.8016   67.70 -0.2614 -0.1071  0.1543   968.1764  0.078137 -464.938794 -464.931647 -464.930703 -464.970994  25.996 -1200.911036 -1207.090745 -1213.608681 -1117.119760
129227  gdb_129228              N=C1NN=NC(=O)N=C1       3.18150    1.592380    1.220210   4.0234   66.63 -0.2609 -0.1017  0.1592   951.7773  0.078213 -464.942789 -464.935686 -464.934742 -464.974774  25.994 -1203.417935 -1209.625254 -1216.143190 -1119.491744
129228  gdb_129229              N=C1NN=NC(C=O)=C1       3.97426    1.189130    0.915270   3.5299   73.45 -0.2559 -0.1027  0.1531  1163.1491  0.089913 -448.905880 -448.898544 -448.897600 -448.938138  26.774 -1328.861377 -1335.811666 -1342.922598 -1238.729121
129229  gdb_129230              N=C1NN=NC(C=O)=N1       3.26890    1.377710    0.969220   2.1019   66.70 -0.2685 -0.1287  0.1397  1093.8128  0.078151 -464.957511 -464.950191 -464.949247 -464.990146  25.776 -1212.656122 -1218.727272 -1225.245208 -1129.137812
129230  gdb_129231                N=C1NN=NC=C1C#C       3.14717    1.507450    1.019240   0.8561   80.52 -0.2355 -0.0895  0.1461  1064.9059  0.089997 -411.731796 -411.724388 -411.723444 -411.763801  27.897 -1356.297953 -1363.203689 -1370.314621 -1266.262961
129231  gdb_129232                N=C1NN=NC=C1C#N       3.13661    1.519690    1.023700   4.0594   73.04 -0.2620 -0.1137  0.1483  1038.8916  0.079613 -427.832616 -427.825558 -427.824614 -427.864454  25.850 -1270.959239 -1277.195423 -1283.713359 -1187.196827
129232  gdb_129233                N=C1NN=NC=C1C=O       2.78335    1.559180    0.999360   3.3887   71.30 -0.2542 -0.1121  0.1421  1071.8238  0.090329 -448.909122 -448.901775 -448.900831 -448.941412  26.623 -1330.895761 -1337.839148 -1344.950080 -1240.783586
129233  gdb_129234                N=C1NN=NC=CC1=N       2.71272    1.729810    1.078350   1.2881   79.80 -0.2531 -0.0925  0.1606  1033.6505  0.102687 -428.986660 -428.979174 -428.978229 -429.020322  27.402 -1367.280615 -1375.025331 -1382.728632 -1271.291818
129234  gdb_129235                N=C1NN=NC=CC1=O       2.74044    1.725550    1.058840   2.1195   74.96 -0.2625 -0.1076  0.1550  1024.2139  0.090223 -448.879019 -448.871614 -448.870670 -448.912684  26.627 -1312.005857 -1318.912849 -1326.023781 -1222.756507
129235  gdb_129236                N=C1NN=NC=NC1=N       2.59630    1.871340    1.247120   2.4463   72.02 -0.2579 -0.1002  0.1578   947.7847  0.090528 -445.044096 -445.036786 -445.035842 -445.076417  26.782 -1254.718051 -1261.684028 -1268.794960 -1164.265138
129236  gdb_129237                N=C1NN=NN1C1CC1       3.21456    1.401220    1.058440   0.9471   73.36 -0.2111 -0.0177  0.1934  1112.2048  0.125488 -430.198768 -430.190817 -430.189873 -430.232417  29.351 -1500.037674 -1509.267704 -1518.157624 -1390.669758
129237  gdb_129238                 N=C1NN=NN1CC#C       3.06513    1.286440    1.031910   1.4576   70.11 -0.2221 -0.0213  0.2008  1126.2466  0.100584 -428.974015 -428.965665 -428.964721 -429.008117  29.838 -1359.345764 -1366.548312 -1374.252240 -1263.633071
129238  gdb_129239                 N=C1NN=NN1CC#N       3.08548    1.296280    1.039250   4.4153   65.30 -0.2386 -0.0372  0.2013  1095.4165  0.090220 -445.078406 -445.070440 -445.069496 -445.112270  27.793 -1276.247884 -1282.802216 -1289.913148 -1186.763219
129239  gdb_129240                 N=C1NN=NN1CC=O       3.39930    1.130370    0.898980   3.7698   65.89 -0.2296 -0.0416  0.1880  1212.0501  0.100232 -466.155207 -466.146831 -466.145887 -466.189920  28.840 -1336.369522 -1343.555127 -1351.259055 -1240.784213
129240  gdb_129241             N=C1OC2=C(O1)C=NN2       5.45045    1.372110    1.096160   2.9100   62.60 -0.2235  0.0057  0.2292   986.3036  0.080370 -468.798187 -468.791897 -468.790953 -468.828928  24.204 -1273.553988 -1280.272100 -1286.790036 -1189.207366
129241  gdb_129242             N=C1OC2=C(O1)C=NO2       5.45117    1.386980    1.105660   0.2043   59.55 -0.2405 -0.0312  0.2093   966.0739  0.067006 -488.644598 -488.638518 -488.637574 -488.675228  23.204 -1189.446447 -1195.407783 -1201.332723 -1111.767735
129242  gdb_129243             N=C1OC2=C(O1)N=NO2       3.16135    1.433010    0.986050   0.6593   64.64 -0.2504 -0.1144  0.1360  1049.5032  0.053409 -504.741869 -504.734779 -504.733835 -504.774005  25.003 -1101.880704 -1106.319075 -1111.651019 -1031.524395
129243  gdb_129244                N=C1OC=NN1C1CC1       3.29703    1.377360    1.053470   1.5906   72.94 -0.2064  0.0006  0.2071  1116.8535  0.125336 -434.053658 -434.045951 -434.045007 -434.087006  28.718 -1569.854953 -1579.238723 -1588.128643 -1460.658347
129244  gdb_129245                 N=C1OC=NN1CC#C       3.07505    1.287770    1.042280   1.4996   69.65 -0.2201 -0.0018  0.2183  1121.7940  0.100533 -432.829293 -432.821210 -432.820266 -432.863203  29.120 -1429.406516 -1436.777237 -1444.481165 -1333.933532
129245  gdb_129246                 N=C1OC=NN1CC#N       3.07188    1.305270    1.055260   3.9861   64.78 -0.2374 -0.0167  0.2207  1088.0266  0.090193 -448.934358 -448.926647 -448.925703 -448.968043  27.062 -1346.731578 -1353.446552 -1360.557484 -1257.494778
129246  gdb_129247                 N=C1OC=NN1CC=O       3.50255    1.111970    0.889820   3.2517   65.47 -0.2268 -0.0371  0.1897  1220.6982  0.100174 -470.010485 -470.002367 -470.001423 -470.044909  28.134 -1406.430274 -1413.778405 -1421.482333 -1311.023806
129247  gdb_129248               N=C1OCC2=C1C=NN2       3.47988    1.617270    1.111880   4.4294   70.63 -0.2430 -0.0066  0.2364   999.1845  0.105228 -432.891813 -432.885316 -432.884372 -432.922768  25.116 -1468.638379 -1477.004329 -1484.708257 -1371.311105
129248  gdb_129249               N=C1OCC2=C1C=NO2       3.50993    1.620440    1.116450   2.2127   66.78 -0.2599 -0.0354  0.2245   982.2594  0.091798 -452.739282 -452.732938 -452.731994 -452.770168  24.246 -1385.194742 -1392.768148 -1399.879080 -1294.561735
129249  gdb_129250               N=C1OCC2=C1N=NO2       2.17178    1.924310    1.026930   1.6222   70.58 -0.2558 -0.0877  0.1681  1039.2352  0.077632 -468.817136 -468.809703 -468.808759 -468.849590  26.451 -1285.444656 -1291.445525 -1297.963461 -1202.172957
129250  gdb_129251               N=C1OCC2=C1NN=C2       3.41469    1.657410    1.123720   1.7789   71.18 -0.2462 -0.0305  0.2157   991.5884  0.105463 -432.893621 -432.887167 -432.886223 -432.924535  24.978 -1469.772915 -1478.165848 -1485.869776 -1372.419914
129251  gdb_129252               N=C1OCC2=C1ON=C2       3.42254    1.676920    1.133520   4.5643   67.77 -0.2620 -0.0572  0.2048   972.8206  0.091971 -452.735916 -452.729598 -452.728654 -452.766782  24.110 -1383.082547 -1390.672268 -1397.783200 -1292.436989
129252  gdb_129253               N=C1OCC2=C1ON=N2       3.48641    1.683350    1.143440   3.6274   64.64 -0.2747 -0.0814  0.1933   949.6326  0.078874 -468.773686 -468.767230 -468.766286 -468.804646  24.184 -1258.179390 -1264.793335 -1271.311271 -1173.970193
129253  gdb_129254               N=C1OCC2=CC=NN12       3.36052    1.809630    1.185040   4.5309   71.17 -0.2586 -0.0222  0.2364   955.2363  0.104767 -432.896034 -432.889654 -432.888710 -432.926943  24.581 -1471.287094 -1479.726463 -1487.430391 -1373.930955
129254  gdb_129255               N=C1OCC2=CN=NN12       3.42804    1.796210    1.187490   5.6683   66.72 -0.2764 -0.0438  0.2326   936.4561  0.092449 -448.925698 -448.919411 -448.918467 -448.956589  23.761 -1341.297350 -1348.905897 -1356.016829 -1250.307290
129255  gdb_129256               N=C1OCC2=NC=NN12       3.45064    1.822430    1.201660   3.1844   66.14 -0.2744 -0.0366  0.2378   928.3290  0.093208 -448.954255 -448.948043 -448.947099 -448.985067  23.454 -1359.217124 -1366.872734 -1373.983666 -1268.177491
129256  gdb_129257              N=C1ON=C(C=C1)C#C       5.67315    1.065000    0.896670   3.2179   80.61 -0.2427 -0.0871  0.1556  1198.7634  0.088526 -415.552846 -415.545347 -415.544402 -415.585030  28.231 -1404.880327 -1411.729588 -1418.839892 -1315.317850
129257  gdb_129258              N=C1ON=C(C=C1)C#N       5.64149    1.070000    0.899410   2.7940   73.91 -0.2671 -0.1102  0.1569  1169.3214  0.078081 -431.652864 -431.645719 -431.644775 -431.684861  26.224 -1319.038351 -1325.220569 -1331.738505 -1235.735903
129258  gdb_129259              N=C1ON=C(C=N1)C#C       5.84402    1.084560    0.914790   3.7443   76.59 -0.2595 -0.1101  0.1494  1164.4871  0.076419 -431.596420 -431.588957 -431.588013 -431.629446  27.292 -1283.619233 -1289.601904 -1296.119839 -1200.962492
129259  gdb_129260              N=C1ON=C(C=N1)C#N       5.81352    1.088510    0.916840   0.6114   69.94 -0.2869 -0.1342  0.1527  1136.3218  0.065891 -447.694242 -447.687120 -447.686176 -447.727117  25.353 -1196.399247 -1201.706718 -1207.631658 -1120.025126
129260  gdb_129261              N=C1ON=C(C=O)C=C1       5.18849    1.073950    0.889780   0.3360   73.39 -0.2592 -0.1021  0.1571  1193.1055  0.089111 -452.735389 -452.728078 -452.727134 -452.767585  26.816 -1382.751850 -1389.718454 -1396.829386 -1292.940879
129261  gdb_129262              N=C1ON=C(C=O)C=N1       5.30298    1.083500    0.899680   2.0417   68.92 -0.2783 -0.1304  0.1478  1169.7593  0.076407 -468.767822 -468.760362 -468.759418 -468.801343  26.172 -1254.499678 -1260.483603 -1267.001539 -1171.897530
129262  gdb_129263              N=C1ON=C(C=O)N=C1       5.27367    1.093670    0.905820   2.4139   68.40 -0.2792 -0.1215  0.1578  1164.4780  0.076627 -468.772326 -468.764938 -468.763994 -468.805004  26.163 -1257.325978 -1263.355085 -1269.873021 -1174.194841
129263  gdb_129264               N=C1ON=C(CC#C)O1       6.40258    0.922850    0.810580   2.3404   66.92 -0.2576 -0.0132  0.2444  1310.7910  0.087570 -452.695631 -452.687737 -452.686793 -452.728832  28.472 -1357.803347 -1364.404114 -1371.515046 -1268.623023
129264  gdb_129265               N=C1ON=C(CC#N)O1       6.47749    0.921970    0.811110   2.5542   62.11 -0.2722 -0.0315  0.2407  1281.7642  0.077170 -468.798519 -468.790976 -468.790032 -468.831585  26.490 -1273.762321 -1279.694164 -1286.212100 -1190.874658
129265  gdb_129266               N=C1ON=C(CC=O)O1       6.71677    0.838330    0.755890   1.0889   62.37 -0.2651 -0.0503  0.2148  1382.0048  0.087373 -489.874747 -489.866801 -489.865857 -489.908874  27.434 -1333.524396 -1340.091905 -1347.202837 -1244.669122
129266  gdb_129267              N=C1ON=C(N=C1)C#C       5.83952    1.092860    0.920570   1.0944   76.34 -0.2591 -0.1040  0.1551  1159.9347  0.076542 -431.596494 -431.589091 -431.588147 -431.628784  27.288 -1283.665668 -1289.685990 -1296.203926 -1200.547081
129267  gdb_129268              N=C1ON=C(N=C1)C#N       5.81475    1.098080    0.923650   3.3562   69.52 -0.2881 -0.1275  0.1606  1130.9789  0.066069 -447.695178 -447.688130 -447.687185 -447.727261  25.313 -1196.986595 -1202.340502 -1208.264814 -1120.115488
129268  gdb_129269               N=C1ON=C(NC=O)O1       5.95884    0.997330    0.854340   3.7031   60.96 -0.2535 -0.0419  0.2116  1226.3585  0.077179 -505.943316 -505.935792 -505.934848 -505.976194  26.555 -1227.947889 -1233.891027 -1240.408963 -1144.686230
129269  gdb_129270              N=C1ON=C(O1)C1CC1       5.48827    1.011490    0.913800   3.2313   69.74 -0.2461 -0.0106  0.2356  1249.6764  0.112933 -453.923442 -453.915907 -453.914963 -453.956599  27.811 -1500.414180 -1509.017328 -1517.314252 -1397.835283
129270  gdb_129271              N=C1ON=C(O1)C1CN1       4.29065    1.149840    0.969810   1.6165   66.56 -0.2552 -0.0228  0.2324  1160.7503  0.101869 -469.961740 -469.954471 -469.953527 -469.994097  26.782 -1375.842348 -1383.723233 -1391.427161 -1279.138818
129271  gdb_129272              N=C1ON=C(O1)C1CO1       5.50956    1.031950    0.917200   2.7398   62.08 -0.2608 -0.0352  0.2257  1199.2125  0.088775 -489.835704 -489.828435 -489.827491 -489.868435  26.108 -1309.024562 -1316.016895 -1323.127827 -1219.293285
129272  gdb_129273              N=C1ON=C(O1)N1CC1       5.17042    1.111610    0.955560   3.7464   66.77 -0.2416  0.0035  0.2451  1172.9070  0.101399 -469.958544 -469.951244 -469.950300 -469.990951  26.792 -1373.836829 -1381.698262 -1389.402190 -1277.164675
129273  gdb_129274               N=C1ON=C(OC=O)O1       7.06599    0.894970    0.802490   1.6475   56.70 -0.2708 -0.0557  0.2151  1283.1088  0.064284 -525.812522 -525.805135 -525.804191 -525.845394  25.509 -1158.144416 -1163.284969 -1169.209909 -1081.616556
129274  gdb_129275              N=C1ON=C2C3CC3N12       3.46308    1.722050    1.289890   4.3528   68.75 -0.2289 -0.0156  0.2133   930.0418  0.102381 -432.784620 -432.778154 -432.777209 -432.815529  25.545 -1401.373807 -1409.759209 -1417.462510 -1304.017668
129275  gdb_129276               N=C1ON=C2C=CCN12       3.45176    1.743980    1.167050   4.5575   71.61 -0.2190 -0.0523  0.1666   966.7595  0.103558 -432.867230 -432.860658 -432.859713 -432.898350  25.423 -1453.212325 -1461.531212 -1469.234512 -1355.988591
129276  gdb_129277               N=C1ON=C2CC=CN12       3.46774    1.725020    1.160230   3.8865   71.69 -0.2159 -0.0255  0.1904   974.4005  0.102997 -432.863808 -432.857178 -432.856234 -432.894902  25.832 -1451.064989 -1459.347481 -1467.051409 -1353.824940
129277  gdb_129278                N=C1ON=C2CCCN12       3.22683    1.647450    1.120100   4.5962   71.70 -0.2172  0.0078  0.2250  1036.9978  0.127421 -434.074474 -434.067348 -434.066404 -434.106282  27.178 -1582.917180 -1592.665533 -1601.555453 -1472.754210
129278  gdb_129279                N=C1ON=C2NCCN12       3.33062    1.676100    1.137080   5.2601   68.50 -0.2119  0.0352  0.2472  1004.2964  0.116146 -450.117299 -450.110263 -450.109319 -450.148945  26.740 -1461.186082 -1470.101730 -1478.398654 -1357.298829
129279  gdb_129280                N=C1ON=C2OCCN12       3.38544    1.690410    1.146740   4.7739   64.37 -0.2244  0.0279  0.2523   982.1554  0.103487 -469.988615 -469.981707 -469.980762 -470.020367  25.566 -1392.706652 -1400.814069 -1408.517369 -1295.623480
129280  gdb_129281              N=C1ON=CC(=C1)C#C       3.76073    1.212980    0.917160   3.3096   81.44 -0.2432 -0.0922  0.1510  1170.3862  0.088559 -415.556088 -415.548565 -415.547621 -415.588304  28.210 -1406.914711 -1413.748912 -1420.859844 -1317.372314
129281  gdb_129282              N=C1ON=CC(=C1)C#N       3.73267    1.220420    0.919720   1.0501   74.23 -0.2675 -0.1167  0.1509  1142.1237  0.078183 -431.655896 -431.648728 -431.647784 -431.687949  26.144 -1320.940958 -1327.108744 -1333.626680 -1237.673651
129282  gdb_129283              N=C1ON=CC(=N)C=C1       3.45393    1.373300    0.982610   1.3632   80.16 -0.2717 -0.0913  0.1804  1113.3718  0.101808 -432.821833 -432.814354 -432.813410 -432.855119  27.463 -1424.725299 -1432.475035 -1440.178963 -1328.860749
129283  gdb_129284              N=C1ON=CC(=N)N=C1       3.35264    1.505650    1.124770   0.9691   73.30 -0.2792 -0.1041  0.1751  1011.9182  0.089465 -448.872314 -448.864975 -448.864031 -448.904778  26.857 -1307.798409 -1314.746817 -1321.857749 -1217.795421
129284  gdb_129285              N=C1ON=CC(=N1)C#C       3.75488    1.277520    0.953210   4.1018   76.92 -0.2609 -0.1141  0.1469  1120.9957  0.076377 -431.597745 -431.590250 -431.589306 -431.630650  27.235 -1284.450682 -1290.413273 -1296.931209 -1201.718013
129285  gdb_129286              N=C1ON=CC(=N1)C#N       3.73253    1.283280    0.954950   2.8320   69.82 -0.2850 -0.1407  0.1443  1094.9400  0.065764 -447.694051 -447.686865 -447.685921 -447.726991  25.354 -1196.279393 -1201.546703 -1207.471643 -1119.946060
129286  gdb_129287              N=C1ON=CC(=O)C=C1       3.44651    1.373360    0.982040   0.9626   73.82 -0.2736 -0.1096  0.1639  1093.6288  0.089069 -452.711339 -452.703875 -452.702931 -452.745048  26.831 -1367.660258 -1374.530854 -1381.641786 -1278.798709
129287  gdb_129288              N=C1ON=CC(=O)C=N1       3.11846    1.548620    1.152650   1.0885   67.52 -0.2802 -0.1270  0.1532   984.2981  0.076792 -468.754242 -468.747040 -468.746096 -468.786601  26.141 -1245.978105 -1252.123928 -1258.641864 -1162.646793
129288  gdb_129289              N=C1ON=CC(=O)N=C1       3.26878    1.548120    1.186750   2.0050   66.46 -0.2796 -0.1138  0.1659   967.3519  0.076825 -468.762780 -468.755565 -468.754621 -468.794935  26.190 -1251.335777 -1257.473443 -1263.991379 -1167.876453
129289  gdb_129290              N=C1ON=CC(C=O)=C1       3.91235    1.175190    0.903730   1.3831   73.74 -0.2601 -0.1136  0.1466  1173.0949  0.088918 -452.733911 -452.726528 -452.725584 -452.766238  26.841 -1381.824391 -1388.745815 -1395.856747 -1292.095624
129290  gdb_129291              N=C1ON=CC(C=O)=N1       3.22306    1.347130    0.950040   4.0288   67.95 -0.2741 -0.1385  0.1356  1113.1483  0.076146 -468.766015 -468.758436 -468.757492 -468.800054  26.234 -1253.365769 -1259.275021 -1265.792957 -1171.088671
129291  gdb_129292                N=C1ON=CC=C1C#C       3.21222    1.485420    1.015720   3.1360   80.30 -0.2402 -0.0927  0.1475  1071.1177  0.088706 -415.554476 -415.546985 -415.546041 -415.586683  28.065 -1405.903167 -1412.757447 -1419.868379 -1316.355122
129292  gdb_129293                N=C1ON=CC=C1C#N       3.20203    1.497030    1.020110   4.1944   72.95 -0.2660 -0.1174  0.1485  1044.9825  0.078271 -431.654793 -431.647639 -431.646695 -431.686840  26.082 -1320.248816 -1326.425387 -1332.943323 -1236.977744
129293  gdb_129294                N=C1ON=CC=C1C=O       2.86958    1.517040    0.992400   1.8641   71.11 -0.2574 -0.1155  0.1419  1080.0803  0.089055 -452.732467 -452.725052 -452.724108 -452.764933  26.812 -1380.918268 -1387.819612 -1394.930544 -1291.276725
129294  gdb_129295                N=C1ON=CC=CC1=N       2.61515    1.845170    1.126360   2.5404   76.15 -0.2639 -0.0947  0.1692  1007.4682  0.101851 -432.823410 -432.816035 -432.815091 -432.855957  27.421 -1425.714881 -1433.529878 -1441.233806 -1329.386602
129295  gdb_129296                N=C1ON=CC=CC1=O       2.56833    1.860540    1.172220   4.1996   71.07 -0.2647 -0.1116  0.1532   975.8855  0.088762 -452.705733 -452.698270 -452.697325 -452.738561  26.997 -1364.142443 -1371.013666 -1378.123971 -1274.728058
129296  gdb_129297                N=C1ON=CC=NC1=N       2.38486    1.955720    1.310990   3.9937   71.02 -0.2737 -0.1037  0.1699   938.1848  0.089307 -448.866112 -448.858725 -448.857781 -448.898855  26.771 -1303.906599 -1310.824885 -1317.935817 -1214.078685
129297  gdb_129298                N=C1ON=CC=NC1=O       2.41005    1.954790    1.328510   4.3468   65.58 -0.2786 -0.1113  0.1673   916.8313  0.076679 -468.757756 -468.750402 -468.749458 -468.790673  26.132 -1248.183172 -1254.233614 -1260.751550 -1165.202009
129298  gdb_129299                N=C1ON=CN1C1CC1       3.19563    1.446290    1.051900   3.6772   70.93 -0.2235  0.0017  0.2252  1099.6512  0.125334 -434.038524 -434.030863 -434.029919 -434.071511  28.611 -1560.358232 -1569.770867 -1578.660787 -1450.935095
129299  gdb_129300                 N=C1ON=CN1CC#C       3.49936    1.229290    0.920610   3.4665   69.86 -0.2282 -0.0001  0.2281  1176.6208  0.100375 -432.815034 -432.806910 -432.805966 -432.849353  29.101 -1420.458865 -1427.803858 -1435.507786 -1325.242532
129300  gdb_129301                 N=C1ON=CN1CC#N       3.30766    1.239670    0.957760   2.3795   65.09 -0.2457 -0.0192  0.2265  1136.4975  0.089905 -448.917639 -448.909908 -448.908964 -448.951508  27.132 -1336.240255 -1342.942679 -1350.053611 -1247.118917
129301  gdb_129302                 N=C1ON=CN1CC=O       3.42236    1.111950    0.896340   1.3567   65.13 -0.2372 -0.0501  0.1871  1215.4762  0.100036 -469.993845 -469.985733 -469.984789 -470.028387  28.162 -1395.988524 -1403.340420 -1411.044348 -1300.656102
129302  gdb_129303                N=C1ON=CN=C1C#C       3.24638    1.538040    1.043610   1.3550   75.61 -0.2605 -0.1110  0.1494  1033.9889  0.076741 -431.598641 -431.591237 -431.590292 -431.631002  27.110 -1285.012930 -1291.032624 -1297.549933 -1201.938896
129303  gdb_129304                N=C1ON=CN=C1C#N       3.24537    1.546710    1.047490   3.1441   68.55 -0.2864 -0.1380  0.1484  1009.3771  0.066128 -447.695411 -447.688323 -447.687379 -447.727583  25.275 -1197.132805 -1202.461611 -1208.386551 -1120.317546
129304  gdb_129305                N=C1ON=CN=C1C=O       2.92684    1.552250    1.014310   1.6548   66.50 -0.2693 -0.1334  0.1359  1048.5761  0.076708 -468.769898 -468.762386 -468.761442 -468.803301  26.112 -1255.802386 -1261.753682 -1268.271618 -1173.126193
129305  gdb_129306                N=C1ON=CN=CC1=N       2.59242    1.914880    1.229230   2.8493   70.41 -0.2731 -0.1040  0.1691   948.7691  0.089388 -448.862913 -448.855644 -448.854700 -448.895175  26.781 -1301.899197 -1308.891530 -1316.002462 -1211.769452
129306  gdb_129307                N=C1ON=CN=CC1=O       2.60706    1.922870    1.205630   1.9316   65.61 -0.2780 -0.1227  0.1553   938.9477  0.076777 -468.751003 -468.743767 -468.742822 -468.783437  26.165 -1243.945604 -1250.070092 -1256.587400 -1160.661354
129307  gdb_129308              N=C1ON=NC(=C1)C#C       3.82600    1.230080    0.930820   2.5848   78.37 -0.2601 -0.1095  0.1506  1143.8279  0.075532 -431.585971 -431.578357 -431.577413 -431.618356  28.023 -1277.062391 -1282.950308 -1289.468244 -1194.003417
129308  gdb_129309              N=C1ON=NC(=C1)C#N       3.80106    1.238910    0.934360   2.0438   70.96 -0.2885 -0.1343  0.1541  1115.2210  0.065071 -447.683876 -447.676610 -447.675666 -447.716084  26.017 -1189.894488 -1195.111598 -1201.036538 -1113.101820
129309  gdb_129310              N=C1ON=NC(=N)C=C1       3.51804    1.452000    1.108830   1.3796   76.45 -0.2681 -0.1093  0.1589  1022.8021  0.088270 -448.860890 -448.853365 -448.852421 -448.893230  27.822 -1300.629747 -1307.461437 -1314.572369 -1210.548947
129310  gdb_129311              N=C1ON=NC(=N)C=N1       3.58988    1.528970    1.144850   2.6046   71.27 -0.2844 -0.1284  0.1561   977.5001  0.076356 -464.902638 -464.895295 -464.894351 -464.935014  26.738 -1178.222821 -1184.279538 -1190.797474 -1094.541986
129311  gdb_129312              N=C1ON=NC(=N)N=C1       3.39891    1.536270    1.203010   1.2299   71.29 -0.2791 -0.1147  0.1643   962.9972  0.075968 -464.910091 -464.902583 -464.901639 -464.942364  27.301 -1182.899646 -1188.852824 -1195.370760 -1099.154177
129312  gdb_129313              N=C1ON=NC(=N1)C#C       3.84707    1.296700    0.972560   2.4861   73.53 -0.2771 -0.1300  0.1471  1091.2801  0.063441 -447.629568 -447.622010 -447.621066 -447.662565  27.027 -1155.815730 -1160.849607 -1166.774547 -1079.518165
129313  gdb_129314              N=C1ON=NC(=N1)C#N       3.82687    1.304120    0.975500   2.4391   66.16 -0.3033 -0.1578  0.1455  1064.8265  0.052846 -463.723622 -463.716409 -463.715465 -463.756379  25.132 -1066.231290 -1070.592477 -1075.924421  -996.160497
129314  gdb_129315              N=C1ON=NC(=O)C=C1       3.42707    1.463880    1.136680   1.9669   70.70 -0.2732 -0.1215  0.1517   994.7758  0.075209 -468.753138 -468.745481 -468.744537 -468.785616  27.617 -1245.285335 -1251.145642 -1257.663578 -1162.028696
129315  gdb_129316              N=C1ON=NC(=O)C=N1       2.79192    1.710940    1.325030   1.1289   62.06 -0.2845 -0.1288  0.1556   907.8390  0.063457 -484.787664 -484.780327 -484.779383 -484.820038  26.254 -1118.346540 -1123.518469 -1129.443409 -1041.402014
129316  gdb_129317              N=C1ON=NC(=O)N=C1       2.06023    1.192270    0.949270   2.5742   58.13 -0.3005 -0.1159  0.1846  1214.2505  0.062530 -484.942758 -484.933371 -484.932427 -484.982356  28.127 -1215.669421 -1219.554956 -1225.479896 -1143.258020
129317  gdb_129318              N=C1ON=NC(C=O)=C1       3.24892    1.305700    0.931390   0.6731   69.37 -0.2793 -0.1312  0.1481  1130.3337  0.075761 -468.763768 -468.756234 -468.755290 -468.796321  26.821 -1251.955756 -1257.893246 -1264.411182 -1168.746180
129318  gdb_129319              N=C1ON=NC(C=O)=N1       3.30089    1.362050    0.969840   2.4744   64.05 -0.2852 -0.1524  0.1328  1083.7878  0.063378 -484.800728 -484.793170 -484.792226 -484.833884  26.069 -1126.544317 -1131.577567 -1137.502507 -1050.090503
129319  gdb_129320                N=C1ON=NC=C1C#C       3.17759    1.508120    1.022720   2.6337   76.94 -0.2606 -0.1133  0.1473  1048.1166  0.075766 -431.585980 -431.578371 -431.577427 -431.618370  27.914 -1277.068039 -1282.959093 -1289.477029 -1194.012203
129320  gdb_129321                N=C1ON=NC=C1C#N       3.17332    1.518820    1.027190   2.2780   69.33 -0.2882 -0.1388  0.1495  1022.4405  0.065282 -447.684078 -447.676793 -447.675849 -447.716317  25.971 -1190.021245 -1195.226432 -1201.151372 -1113.248029
129321  gdb_129322                N=C1ON=NC=C1C=O       2.82439    1.550200    1.000860   0.3242   66.91 -0.2753 -0.1344  0.1408  1056.5565  0.076021 -468.761525 -468.753918 -468.752974 -468.794384  26.755 -1250.548253 -1256.439935 -1262.957871 -1167.530695
129322  gdb_129323                N=C1ON=NC=CC1=N       2.69376    1.788370    1.130090   2.4276   74.76 -0.2679 -0.1165  0.1514   991.3186  0.088554 -448.858248 -448.850648 -448.849704 -448.890819  27.748 -1298.971868 -1305.756495 -1312.867427 -1209.036023
129323  gdb_129324                N=C1ON=NC=CC1=O       2.65808    1.832380    1.155850   3.6276   68.66 -0.2758 -0.1280  0.1478   963.2164  0.075561 -468.737768 -468.730231 -468.729287 -468.770605  27.144 -1235.640522 -1241.576130 -1248.094066 -1152.609159
129324  gdb_129325                N=C1ON=NC=NC1=N       2.63430    1.929630    1.289770   3.2518   67.97 -0.2839 -0.1222  0.1617   912.6160  0.076276 -464.902388 -464.895059 -464.894115 -464.934419  26.888 -1178.065944 -1184.131446 -1190.649382 -1094.168618
129325  gdb_129326                N=C1ON=NC=NC1=O       2.65095    1.923390    1.299270   3.5948   62.66 -0.2853 -0.1310  0.1543   894.9756  0.063623 -484.793575 -484.786250 -484.785305 -484.825669  26.326 -1122.055745 -1127.235205 -1133.159517 -1044.935517
129326  gdb_129327                N=C1ON=NN1C1CC1       3.29284    1.383710    1.056670   2.2576   69.71 -0.2383 -0.0429  0.1954  1099.7398  0.112615 -450.061183 -450.053537 -450.052593 -450.095002  28.037 -1425.972787 -1434.505654 -1442.802578 -1323.449111
129327  gdb_129328                 N=C1ON=NN1CC#C       3.12599    1.276510    1.028000   1.8401   66.65 -0.2518 -0.0468  0.2050  1114.0921  0.087767 -448.835989 -448.827975 -448.827030 -448.869911  28.498 -1285.004145 -1291.528984 -1298.639288 -1195.916065
129328  gdb_129329                 N=C1ON=NN1CC#N       3.14615    1.282990    1.032900   3.1145   61.89 -0.2693 -0.0631  0.2061  1085.2973  0.077314 -464.938468 -464.930807 -464.929862 -464.972157  26.529 -1200.706469 -1206.563638 -1213.080946 -1117.849553
129329  gdb_129330                 N=C1ON=NN1CC=O       3.47551    1.118300    0.896880   1.1196   62.43 -0.2579 -0.0602  0.1977  1199.8223  0.087340 -486.016277 -486.008204 -486.007260 -486.050820  27.577 -1261.460635 -1267.947823 -1275.058755 -1172.506214
129330  gdb_129331                 c1c(nncn1)NC=N       4.55459    1.160450    0.924820   5.1770   76.18 -0.2275 -0.0674  0.1601  1176.9787  0.102960 -429.047965 -429.040438 -429.039493 -429.081197  26.943 -1405.750054 -1413.469043 -1421.172343 -1309.491429
129331  gdb_129332                 c1c(ncnn1)NC=N       5.70865    0.970360    0.829380   2.6577   78.13 -0.2412 -0.0691  0.1721  1286.9943  0.103788 -429.067267 -429.059957 -429.059013 -429.099560  26.554 -1417.862233 -1425.717391 -1433.421319 -1321.014377
129332  gdb_129333                 c1c(nnnn1)NC=N       5.72602    0.980770    0.837350   4.1153   74.57 -0.2584 -0.0896  0.1687  1260.8995  0.090053 -445.059178 -445.051763 -445.050819 -445.091677  26.460 -1264.182141 -1271.082230 -1278.193162 -1173.840926
129333  gdb_129334                 c1cnnc(n1)NC=N       4.49446    1.190620    0.941270   4.0996   76.62 -0.2280 -0.0674  0.1606  1164.3205  0.103308 -429.055881 -429.048489 -429.047545 -429.088685  26.634 -1410.717416 -1418.521118 -1426.225046 -1314.190216
129334  gdb_129335                 c1nc(nnn1)NC=N       4.62626    1.192570    0.948150   5.6027   71.88 -0.2471 -0.0835  0.1636  1138.0952  0.090896 -445.084159 -445.076778 -445.075834 -445.117044  25.937 -1279.857944 -1286.779368 -1293.890300 -1189.758947
129335  gdb_129336       N=C1[N-]N=C(NC=[NH2+])O1       6.94915    0.844400    0.758450  11.8935  102.94 -0.1549 -0.0728  0.0821  1411.1392  0.101063 -466.135691 -466.127441 -466.126497 -466.169037  30.005 -1324.123056 -1331.387728 -1339.091656 -1227.679943
129336  gdb_129337       N=C1[N-]C(NC=[NH2+])=NO1       7.12671    0.844400    0.754950  14.7548   76.64 -0.1517 -0.0825  0.0692  1406.4804  0.102277 -466.134630 -466.126580 -466.125636 -466.167732  29.390 -1323.457269 -1330.847443 -1338.551371 -1226.861044
129337  gdb_129338               N=CNC1=NOC(=N)O1       5.89269    0.997270    0.852920   4.5372   65.74 -0.2403 -0.0229  0.2174  1252.4606  0.089532 -486.044650 -486.036913 -486.035969 -486.077566  27.736 -1279.264948 -1285.962979 -1293.073911 -1189.289570
129338  gdb_129339              C(=N)Nc1noc(=O)o1       5.95911    0.995400    0.852930   6.3272   60.37 -0.2598 -0.0293  0.2305  1229.1122  0.077639 -505.951603 -505.944084 -505.943139 -505.984369  26.529 -1233.148056 -1239.094332 -1245.611640 -1149.816116
129339  gdb_129340         [NH2+]=CNCC1=N[N-]N=N1       5.60582    0.852740    0.743620  15.8592   72.82 -0.2162 -0.0684  0.1478  1423.4225  0.113241 -446.256138 -446.248027 -446.247083 -446.289921  28.509 -1387.433694 -1395.674142 -1403.971066 -1284.527238
129340  gdb_129341                N=COC1=CN=CN=N1       5.59292    1.027670    0.868150   0.3214   70.87 -0.2512 -0.0856  0.1656  1227.6527  0.090338 -448.927777 -448.920422 -448.919478 -448.961055  25.670 -1342.601941 -1349.540308 -1356.651240 -1253.109745
129341  gdb_129342                N=COC1=CN=NC=N1       5.76417    1.010080    0.859470   2.8745   70.85 -0.2513 -0.0782  0.1731  1234.7259  0.090559 -448.932348 -448.925077 -448.924133 -448.965077  25.556 -1345.470285 -1352.461363 -1359.572295 -1255.633586
129342  gdb_129343                N=COC1=CN=NN=N1       5.78594    1.019600    0.866840   2.8766   67.19 -0.2699 -0.1005  0.1695  1210.2631  0.076805 -464.923079 -464.915685 -464.914741 -464.956105  25.496 -1191.049733 -1197.074446 -1203.592382 -1107.776778
129343  gdb_129344                N=COC1=NC=CN=N1       5.52628    1.056630    0.887030   2.7024   71.15 -0.2513 -0.0858  0.1655  1210.5436  0.090340 -448.930508 -448.923175 -448.922231 -448.963905  25.570 -1344.315668 -1351.267840 -1358.378772 -1254.898146
129344  gdb_129345                N=COC1=NC=NN=N1       5.76233    1.052800    0.890160   0.5072   66.70 -0.2686 -0.1028  0.1657  1187.2067  0.077875 -464.956466 -464.949194 -464.948250 -464.989411  24.947 -1212.000376 -1218.101646 -1224.619582 -1128.676593
129345  gdb_129346               N=COC1=NNC(=N)N1       6.93581    0.875230    0.779110   2.3101   68.94 -0.2074 -0.0119  0.1955  1368.3678  0.102181 -466.186958 -466.178827 -466.177882 -466.220367  29.240 -1356.293560 -1363.632905 -1371.336206 -1259.889980
129346  gdb_129347               N=COC1=NNC(=O)N1       7.13102    0.869120    0.776180   2.4880   63.35 -0.2289 -0.0157  0.2132  1346.8246  0.090153 -486.097603 -486.089522 -486.088578 -486.131322  28.086 -1312.493432 -1318.975600 -1326.086532 -1223.021944
129347  gdb_129348               N=COC1=NOC(=N)O1       7.15434    0.901930    0.802610   3.0483   61.61 -0.2606 -0.0357  0.2250  1307.5550  0.076734 -505.914147 -505.906560 -505.905616 -505.947420  26.392 -1209.644079 -1215.547684 -1222.065620 -1126.630286
129348  gdb_129349               N=COC1=NOC(=O)N1       7.30337    0.873650    0.780310   3.3525   59.91 -0.2631 -0.0317  0.2313  1325.7410  0.077318 -505.952279 -505.944518 -505.943574 -505.986810  26.661 -1233.572252 -1239.366671 -1245.884607 -1151.347866
129349  gdb_129350               N=COC1=NOC(=O)O1       7.28902    0.897990    0.801120   3.7065   56.39 -0.2875 -0.0423  0.2452  1285.9873  0.064848 -525.820888 -525.813506 -525.812562 -525.854088  25.187 -1163.394156 -1168.537847 -1174.462787 -1087.072119
129350  gdb_129351                 N=COCC1=CC=NN1       3.97490    0.956550    0.872520   3.3614   72.63 -0.2474  0.0050  0.2525  1322.4431  0.126273 -434.077842 -434.069644 -434.068700 -434.112496  28.859 -1585.030631 -1594.106293 -1602.996213 -1476.653551
129351  gdb_129352                 N=COCC1=CC=NO1       4.54444    0.909040    0.811030   1.3552   69.09 -0.2664 -0.0226  0.2437  1355.3497  0.112840 -453.927495 -453.919447 -453.918503 -453.961947  27.999 -1502.957474 -1511.238710 -1519.535634 -1401.191201
129352  gdb_129353                 N=COCC1=CN=NN1       4.39708    0.917580    0.819870   5.0749   68.90 -0.2647 -0.0155  0.2493  1342.4583  0.113867 -450.109416 -450.101303 -450.100359 -450.144144  28.030 -1456.239429 -1464.479249 -1472.776173 -1354.286159
129353  gdb_129354                 N=COCC1=CN=NO1       4.63343    0.909410    0.806110   3.1512   65.84 -0.2819 -0.0493  0.2326  1337.6112  0.100090 -469.968373 -469.960302 -469.959357 -470.002779  27.718 -1380.004615 -1387.382238 -1395.085539 -1284.586852
129354  gdb_129355                 N=COCC1=CNN=C1       4.03198    0.909880    0.840710   1.4283   72.12 -0.2482  0.0102  0.2585  1359.1280  0.126328 -434.075986 -434.067751 -434.066807 -434.111138  28.890 -1583.865974 -1592.918419 -1601.808339 -1475.801394
129355  gdb_129356                 N=COCC1=CNN=N1       6.61582    0.767930    0.691040   1.0854   69.63 -0.2596 -0.0061  0.2535  1522.1968  0.113693 -450.113974 -450.105648 -450.104704 -450.149448  28.163 -1459.099615 -1467.205776 -1475.502700 -1357.614466
129356  gdb_129357                 N=COCC1=CON=C1       4.33051    0.909710    0.805610   3.2331   68.33 -0.2683 -0.0205  0.2478  1360.3893  0.113027 -453.924124 -453.916089 -453.915145 -453.958645  27.901 -1500.842141 -1509.131535 -1517.428459 -1399.119167
129357  gdb_129358                 N=COCC1=CON=N1       6.57740    0.766340    0.689340   3.1467   66.14 -0.2770 -0.0455  0.2314  1507.3589  0.100030 -469.967455 -469.959163 -469.958219 -470.003484  27.623 -1379.428562 -1386.667506 -1394.371434 -1285.029245
129358  gdb_129359                 N=COCC1=NC=NN1       6.35106    0.809820    0.721490   3.2902   69.18 -0.2643 -0.0043  0.2599  1471.9425  0.114518 -450.141666 -450.133414 -450.132470 -450.177020  27.781 -1476.476594 -1484.629191 -1492.926115 -1374.916145
129359  gdb_129360                 N=COCC1=NC=NO1       4.23950    0.954860    0.869160   3.3678   65.20 -0.2792 -0.0464  0.2327  1289.3733  0.101467 -469.989580 -469.981638 -469.980694 -470.024404  26.832 -1393.312198 -1400.770770 -1408.474698 -1298.156734
129360  gdb_129361                 N=COCC1=NNC=C1       6.17151    0.761860    0.701520   3.5855   74.18 -0.2506  0.0147  0.2653  1543.9076  0.125844 -434.077730 -434.069304 -434.068359 -434.113282  29.179 -1584.960350 -1593.892940 -1602.782233 -1477.146773
129361  gdb_129362                 N=COCC1=NNC=N1       4.30481    0.959920    0.848530   5.2173   68.75 -0.2562 -0.0058  0.2504  1313.0605  0.114874 -450.140220 -450.132242 -450.131298 -450.174447  27.729 -1475.569216 -1483.893750 -1492.190674 -1373.301564
129362  gdb_129363                 N=COCC1=NNN=C1       6.41716    0.770870    0.699290   3.2318   69.60 -0.2645 -0.0118  0.2526  1514.7553  0.114320 -450.118150 -450.109842 -450.108898 -450.154207  27.906 -1461.720092 -1469.837549 -1478.134473 -1360.600782
129363  gdb_129364                 N=COCC1=NOC=C1       6.32551    0.759290    0.696930   2.3534   70.01 -0.2707 -0.0194  0.2512  1528.5586  0.112590 -453.926733 -453.918434 -453.917490 -453.962632  28.164 -1502.479312 -1510.603043 -1518.899967 -1401.621045
129364  gdb_129365                 N=COCC1=NOC=N1       4.47122    0.949850    0.834600   3.7282   64.95 -0.2711 -0.0409  0.2302  1305.7416  0.101583 -469.990125 -469.982307 -469.981363 -470.024151  26.817 -1393.654191 -1401.190574 -1408.894502 -1297.997974
129365  gdb_129366                 N=COCC1=NON=C1       6.37401    0.767500    0.697250   4.0231   66.03 -0.2831 -0.0534  0.2297  1501.3814  0.100384 -469.949663 -469.941443 -469.940499 -469.985662  27.290 -1368.263922 -1375.548046 -1383.251974 -1273.845780
129366  gdb_129367                 N=COCC1=NON=N1       4.48796    0.940440    0.832050   3.3465   62.10 -0.2837 -0.0855  0.1983  1296.3640  0.088323 -485.991673 -485.983816 -485.982871 -486.026000  26.545 -1246.021403 -1252.644133 -1259.754438 -1156.931441
129367  gdb_129368             c1c(c(on1)C(=N)N)N       2.68937    1.618440    1.012220   2.3296   73.43 -0.2080 -0.0333  0.1747  1096.3359  0.114428 -450.129727 -450.121691 -450.120747 -450.162139  30.870 -1468.984764 -1477.272903 -1485.569827 -1365.578183
129368  gdb_129369             c1(c(nno1)N)C(=N)N       2.79676    1.598940    1.018960   3.9180   70.03 -0.2181 -0.0533  0.1648  1074.4156  0.101854 -466.174852 -466.166844 -466.165900 -466.207270  30.392 -1348.696936 -1356.113465 -1363.817393 -1251.671495
129369  gdb_129370          c1(c([nH]nn1)N)C(=N)N       2.76133    1.602190    1.015900   2.5975   71.90 -0.2119  0.0025  0.2144  1089.6284  0.115460 -446.324825 -446.316789 -446.315845 -446.357131  30.890 -1430.535405 -1438.822916 -1447.119840 -1326.702118
129370  gdb_129371             c1(c(onn1)N)C(=N)N       2.79666    1.592320    1.015220   3.2594   69.58 -0.2206 -0.0199  0.2007  1075.2544  0.100785 -466.190624 -466.182078 -466.181133 -466.223714  31.378 -1358.594008 -1365.672937 -1373.376238 -1261.990252
129371  gdb_129372     NC(=[NH2+])C1=C([O-])C=NN1       2.81226    1.572780    1.011180   6.3214   76.51 -0.1875 -0.0414  0.1461  1091.1017  0.114488 -450.151498 -450.143419 -450.142475 -450.183888  30.846 -1482.646262 -1490.907418 -1499.204342 -1379.225876
129372  gdb_129373     NC(=[NH2+])C1=C(O)N=N[N-]1       2.78179    1.592520    1.014300   8.8417   70.63 -0.2208 -0.0408  0.1800  1073.5472  0.102673 -466.193449 -466.185324 -466.184380 -466.225933  30.534 -1360.366721 -1367.709831 -1375.413759 -1263.382695
129373  gdb_129374     NC(=[NH2+])C1=C([O-])ON=C1       2.92798    1.524770    1.004070   8.5633   69.96 -0.2130 -0.0340  0.1789  1082.2986  0.102111 -470.038212 -470.030361 -470.029417 -470.070437  29.783 -1423.829216 -1431.344891 -1439.048819 -1327.042856
129374  gdb_129375               c1c(onc1N)C(=N)N       4.56323    1.055350    0.860390   2.6238   71.92 -0.2364 -0.0398  0.1967  1268.5018  0.114153 -450.130652 -450.122358 -450.121414 -450.164058  31.228 -1469.565210 -1477.691451 -1485.988375 -1366.782373
129375  gdb_129376               c1c(onc1O)C(=N)N       4.58648    1.065420    0.865060   1.9690   68.28 -0.2432 -0.0413  0.2019  1239.6952  0.101851 -470.008845 -470.000946 -470.000002 -470.041512  29.761 -1405.401159 -1412.886714 -1420.590642 -1308.892158
129376  gdb_129377               c1c(nncn1)C(=N)N       3.94551    1.327000    0.993660   2.2097   72.83 -0.2449 -0.0775  0.1675  1103.0729  0.103369 -429.066391 -429.058952 -429.058007 -429.098543  27.720 -1417.312535 -1425.086744 -1432.790045 -1320.376200
129377  gdb_129378               c1c(ncnn1)C(=N)N       4.01654    1.300940    0.983210   4.7062   72.75 -0.2422 -0.0849  0.1573  1110.3736  0.103333 -429.065845 -429.058397 -429.057453 -429.098020  27.723 -1416.969915 -1424.738477 -1432.442405 -1320.048013
129378  gdb_129379               c1c(nnnn1)C(=N)N       4.07242    1.290570    0.986250   2.3489   68.72 -0.2602 -0.1098  0.1504  1092.5062  0.089558 -445.054589 -445.046997 -445.046053 -445.087324  27.700 -1261.302503 -1268.091523 -1275.202454 -1171.109379
129379  gdb_129380             c1c(c(no1)N)C(=N)N       2.77692    1.473860    0.998010   2.5990   69.64 -0.2422 -0.0256  0.2166  1118.1275  0.115208 -450.129304 -450.121399 -450.120455 -450.161746  30.299 -1468.719327 -1477.089670 -1485.386594 -1365.331572
129380  gdb_129381             c1c(c(no1)O)C(=N)N       2.87632    1.543910    1.005700   7.1338   66.68 -0.2466 -0.0369  0.2096  1080.8119  0.102274 -470.014906 -470.007406 -470.006462 -470.047001  28.688 -1409.204491 -1416.940422 -1424.644350 -1312.336555
129381  gdb_129382             c1(nc(no1)N)C(=N)N       4.30845    1.142830    0.904780   4.6015   67.77 -0.2417 -0.0485  0.1932  1203.6873  0.102669 -466.196294 -466.188270 -466.187326 -466.229019  30.009 -1362.151984 -1369.558473 -1377.262401 -1265.319188
129382  gdb_129383     NC(=[NH2+])C1=NC(O)=N[N-]1       4.40284    1.130410    0.900530   6.8467   73.84 -0.2016 -0.0467  0.1549  1194.1533  0.103233 -466.219405 -466.211366 -466.210422 -466.251870  30.145 -1376.654345 -1384.051421 -1391.755349 -1279.658396
129383  gdb_129384             c1(nc(no1)O)C(=N)N       4.33055    1.143220    0.905340   5.7091   63.42 -0.2572 -0.0587  0.1985  1179.3504  0.090246 -486.070389 -486.062631 -486.061687 -486.102986  28.651 -1295.416402 -1302.101255 -1309.212187 -1205.240849
129384  gdb_129385               c1cnnc(n1)C(=N)N       3.95106    1.347060    1.006530   1.1757   73.36 -0.2415 -0.0777  0.1638  1097.1843  0.103087 -429.058776 -429.051394 -429.050450 -429.090982  27.650 -1412.534054 -1420.344031 -1428.047959 -1315.631604
129385  gdb_129386               c1nc(nnn1)C(=N)N       4.07666    1.340790    1.010210   2.3779   68.71 -0.2558 -0.1011  0.1547  1075.1712  0.090326 -445.082853 -445.075372 -445.074428 -445.115275  27.259 -1279.038417 -1285.897090 -1293.008022 -1188.648883
129386  gdb_129387     NC(=[NH2+])C1=N[N-]C(=N)O1       4.29469    1.158290    0.915120   7.0805   84.39 -0.1977 -0.0705  0.1272  1188.7206  0.102498 -466.188483 -466.180610 -466.179665 -466.220835  29.848 -1357.250511 -1364.751754 -1372.455054 -1260.183654
129387  gdb_129388          c1(nc([nH]n1)N)C(=N)N       4.36292    1.112020    0.887740   6.1645   70.24 -0.2208 -0.0102  0.2106  1232.7880  0.116084 -446.347153 -446.338928 -446.337984 -446.379932  30.983 -1444.546426 -1452.715338 -1461.012262 -1341.009951
129388  gdb_129389          c1(nc([nH]n1)O)C(=N)N       4.27016    1.129860    0.895030   4.2910   66.26 -0.2262 -0.0126  0.2136  1202.6983  0.103497 -466.219804 -466.211955 -466.211011 -466.252401  29.567 -1376.904721 -1384.421023 -1392.124951 -1279.991603
129389  gdb_129390          c1c(c(n[nH]1)C(=N)N)N       2.68589    1.570430    1.005300   4.8258   74.58 -0.2071 -0.0068  0.2003  1118.4161  0.128381 -430.272467 -430.264396 -430.263452 -430.305029  31.188 -1546.284460 -1555.439189 -1564.329109 -1436.234442
129390  gdb_129391          c1(c(n[nH]n1)N)C(=N)N       2.78816    1.560860    1.014030   2.7871   70.41 -0.2248 -0.0246  0.2003  1093.9626  0.116895 -446.321341 -446.313493 -446.312549 -446.353714  29.947 -1428.349163 -1436.754647 -1445.051571 -1324.557920
129391  gdb_129392          c1(c(n[nH]n1)O)C(=N)N       2.85904    1.618420    1.033760   4.6273   67.07 -0.2298 -0.0292  0.2006  1056.7026  0.103826 -466.210363 -466.202749 -466.201805 -466.242408  28.853 -1370.980408 -1378.644176 -1386.348104 -1273.720906
129392  gdb_129393     NC(=[NH2+])C1=NOC(=N)[N-]1       4.31600    1.163720    0.916580  11.3447   72.52 -0.1658 -0.0720  0.0938  1180.8193  0.102209 -466.165311 -466.157358 -466.156414 -466.197873  30.012 -1342.709873 -1350.160915 -1357.864843 -1245.774792
129393  gdb_129394             NC(=N)C1=NOC(=N)O1       4.43394    1.157570    0.918920   4.4539   64.81 -0.2592 -0.0581  0.2011  1172.6852  0.089430 -486.052033 -486.044263 -486.043319 -486.084787  28.603 -1283.897847 -1290.575170 -1297.686102 -1193.820812
129394  gdb_129395            c1(noc(=O)o1)C(=N)N       4.47050    1.150670    0.915600   2.9323   59.15 -0.2686 -0.0717  0.1969  1150.6937  0.077806 -505.961874 -505.954323 -505.953379 -505.994490  27.339 -1239.593201 -1245.519396 -1252.037332 -1156.167135
129395  gdb_129396               c1c(noc1N)C(=N)N       4.59823    1.045700    0.857460   4.1114   71.21 -0.2271 -0.0227  0.2044  1271.4174  0.114012 -450.132739 -450.124401 -450.123457 -450.166013  31.429 -1470.874821 -1478.973452 -1487.270376 -1368.009153
129396  gdb_129397             c1(nc(on1)N)C(=N)N       4.35615    1.130680    0.900190   5.6005   66.83 -0.2337 -0.0274  0.2063  1207.1530  0.102438 -466.198013 -466.189935 -466.188991 -466.230848  30.255 -1363.230672 -1370.603275 -1378.307203 -1266.466902
129397  gdb_129398             c1c(c(no1)C(=N)N)N       2.69753    1.561270    1.006980   4.8289   70.14 -0.2280 -0.0359  0.1921  1103.7822  0.115107 -450.119570 -450.111651 -450.110707 -450.152173  30.174 -1462.611155 -1470.972712 -1479.269636 -1359.324429
129398  gdb_129399             c1(c(non1)N)C(=N)N       2.79729    1.584410    1.013840   4.1176   67.16 -0.2357 -0.0500  0.1856  1078.3807  0.102252 -466.162225 -466.154276 -466.153332 -466.194596  30.223 -1340.773380 -1348.226932 -1355.930860 -1243.718445
129399  gdb_129400       NC(=[NH2+])CC1=N[N-]N=N1       5.01574    1.001920    0.843340   8.7077   67.27 -0.2690  0.0029  0.2719  1277.2876  0.114543 -446.305621 -446.297576 -446.296632 -446.339435  29.090 -1418.484722 -1426.766586 -1435.063510 -1315.597719
129400  gdb_129401     NC(=[NH2+])N1C=C([O-])C=N1       4.29159    1.121480    0.893750   9.4148   85.55 -0.1595 -0.0477  0.1119  1215.6830  0.113149 -450.113355 -450.105090 -450.104146 -450.146017  31.684 -1458.711186 -1466.855626 -1475.152550 -1355.461483
129401  gdb_129402           c1n[nH]c(=O)n1C(=N)N       2.92926    1.665450    1.063760   1.4108   64.78 -0.2381 -0.0088  0.2293  1032.3111  0.103688 -466.241100 -466.233512 -466.232568 -466.273336  28.654 -1390.268152 -1397.948235 -1405.652163 -1293.128504
129402  gdb_129403              c1noc(=O)n1C(=N)N       2.97560    1.658310    1.066090   3.9998   61.14 -0.2595 -0.0239  0.2356  1016.9873  0.090501 -486.095021 -486.087580 -486.086636 -486.127279  27.654 -1310.873204 -1317.756977 -1324.867909 -1220.484925
129403  gdb_129404         c1[nH]c(=O)n(n1)C(=N)N       2.89247    1.659110    1.060860   5.0081   66.36 -0.2252 -0.0056  0.2197  1041.7131  0.103165 -466.228646 -466.220903 -466.219959 -466.261348  28.996 -1382.453155 -1390.035974 -1397.739902 -1285.605926
129404  gdb_129405            c1nn(c(=O)o1)C(=N)N       2.96366    1.653090    1.065870   5.2804   62.20 -0.2437 -0.0188  0.2249  1023.0655  0.090470 -486.100072 -486.092531 -486.091587 -486.132686  27.808 -1314.042752 -1320.863774 -1327.974706 -1223.877866
129405  gdb_129406       NC(=[NH2+])N1N=NC=C1[O-]       2.83778    1.760000    1.086370   7.8775   68.66 -0.1891 -0.0373  0.1518  1013.6203  0.101021 -466.197723 -466.189617 -466.188672 -466.230892  29.661 -1363.048694 -1370.403727 -1378.107028 -1266.494512
129406  gdb_129407           c1(=O)[nH]nnn1C(=N)N       2.90986    1.664300    1.064910   3.1274   62.91 -0.2495 -0.0421  0.2075  1023.0544  0.090666 -482.243987 -482.236291 -482.235347 -482.276741  28.284 -1243.475599 -1250.198731 -1257.309663 -1153.038375
129407  gdb_129408               NC(=N)N1N=NOC1=N       2.94567    1.678820    1.074790   3.6223   63.79 -0.2500 -0.0553  0.1947  1014.9291  0.089527 -482.202670 -482.195145 -482.194201 -482.235027  28.205 -1217.548810 -1224.379246 -1231.490178 -1126.862464
129408  gdb_129409            c1(=O)n(nno1)C(=N)N       2.96452    1.658000    1.067670   5.2557   59.20 -0.2692 -0.0650  0.2042  1007.1673  0.077425 -502.100592 -502.093039 -502.092095 -502.133329  27.392 -1165.764885 -1171.689197 -1178.207133 -1082.054557
129409  gdb_129410       NC(=[NH2+])NC1=CN=N[N-]1       5.19334    1.050760    0.874590  12.6499   73.86 -0.1945 -0.0132  0.1813  1235.1353  0.113204 -446.296056 -446.287878 -446.286934 -446.329113  30.174 -1412.482598 -1420.681004 -1428.977928 -1309.120571
129410  gdb_129411               NC(=N)NC1=CN=NO1       5.58959    0.806430    0.705790   0.9308   75.95 -0.2308 -0.0721  0.1587  1468.0010  0.100309 -466.204795 -466.195843 -466.194899 -466.239090  31.928 -1367.486438 -1374.310598 -1382.014526 -1271.638831
129411  gdb_129412       NC(=[NH2+])NC1=NC=N[N-]1       5.14712    1.083700    0.895830  10.4545   72.91 -0.1942 -0.0101  0.1841  1214.5861  0.114126 -446.328308 -446.320322 -446.319377 -446.360966  29.682 -1432.721019 -1441.039906 -1449.336202 -1329.108615
129412  gdb_129413               c1nc(on1)NC(=N)N       5.10069    1.035710    0.880930   5.1755   67.21 -0.2426 -0.0099  0.2327  1237.4715  0.103074 -466.191303 -466.183498 -466.182554 -466.224631  28.417 -1359.020087 -1366.564000 -1374.267928 -1262.565678
129413  gdb_129414            c1(n[nH]nn1)NC(=N)N       5.10744    1.053840    0.875410   2.2097   67.96 -0.2212 -0.0354  0.1858  1222.4184  0.104177 -462.363155 -462.355438 -462.354493 -462.396058  28.507 -1305.983653 -1313.582160 -1321.285460 -1208.902364
129414  gdb_129415               c1nc(no1)NC(=N)N       5.06086    1.046830    0.868950   2.0033   67.31 -0.2265 -0.0294  0.1971  1232.0959  0.103177 -466.198699 -466.190967 -466.190023 -466.231554  28.567 -1363.661143 -1371.250865 -1378.954793 -1266.909923
129415  gdb_129416               c1(nnon1)NC(=N)N       5.17309    1.028980    0.859590   0.6896   63.95 -0.2415 -0.0790  0.1624  1223.4928  0.089878 -482.196008 -482.188198 -482.187254 -482.229081  28.419 -1213.368345 -1220.019941 -1227.130873 -1123.131296
129416  gdb_129417       NC(=[NH2+])OC1=CN=N[N-]1       5.17956    1.064380    0.883460   7.6123   65.86 -0.2357  0.0064  0.2422  1215.2537  0.102761 -466.186150 -466.178469 -466.177525 -466.218983  28.457 -1355.786533 -1363.408257 -1371.112185 -1259.021507
129417  gdb_129418               c1c(onn1)OC(=N)N       5.08025    1.021380    0.981070   6.4329   61.93 -0.2654 -0.0321  0.2333  1170.5684  0.088600 -486.036974 -486.029063 -486.028119 -486.070610  28.388 -1274.448189 -1281.037033 -1288.147965 -1184.924617
129418  gdb_129419       NC(=[NH2+])OC1=NC=N[N-]1       5.14035    1.098460    0.905570   5.4807   64.92 -0.2430  0.0112  0.2542  1194.9144  0.103671 -466.218415 -466.210821 -466.209877 -466.251103  28.095 -1376.033111 -1383.709428 -1391.413356 -1279.177097
129419  gdb_129420               c1nc(on1)OC(=N)N       5.06045    1.053160    1.018840   4.1063   60.51 -0.2665 -0.0182  0.2482  1145.4081  0.089857 -486.062403 -486.054665 -486.053721 -486.096043  27.519 -1290.405115 -1297.102519 -1304.213451 -1200.884054
129420  gdb_129421            c1[nH]nc(n1)OC(=N)N       4.96768    1.029150    1.009610   1.2189   63.89 -0.2420  0.0098  0.2518  1175.1302  0.103255 -466.210481 -466.202697 -466.201753 -466.243816  28.333 -1371.054454 -1378.611545 -1386.315473 -1274.604438
129421  gdb_129422            c1(n[nH]nn1)OC(=N)N       5.09238    1.021700    1.019540   2.2767   60.33 -0.2552 -0.0267  0.2285  1153.6178  0.090945 -482.226835 -482.219163 -482.218218 -482.260287  27.384 -1232.712565 -1239.450757 -1246.561061 -1142.713342
129422  gdb_129423               c1nc(no1)OC(=N)N       5.04931    1.037500    0.995190   3.3006   60.37 -0.2568 -0.0241  0.2327  1159.5433  0.089953 -486.060777 -486.053113 -486.052169 -486.094111  27.454 -1289.384785 -1296.128625 -1303.239557 -1199.671706
129423  gdb_129424               c1(nnon1)OC(=N)N       5.22505    1.062300    0.884910   2.8269   58.22 -0.2673 -0.0815  0.1858  1185.1137  0.077014 -502.064339 -502.056750 -502.055806 -502.097851  27.068 -1143.015801 -1148.917523 -1155.435459 -1059.791792
129424  gdb_129425          c1c(c([nH]n1)C(=O)N)N       2.73772    1.562590    1.003120   1.5796   72.06 -0.2035 -0.0278  0.1757  1102.0012  0.115548 -450.178921 -450.170862 -450.169917 -450.211384  30.776 -1499.854442 -1508.128148 -1516.424444 -1396.479864
129425  gdb_129426             c1c(c(on1)C(=O)N)N       2.73544    1.607050    1.013480   0.9326   68.26 -0.2205 -0.0429  0.1775  1077.3805  0.101893 -470.034450 -470.026228 -470.025284 -470.067357  30.164 -1421.468527 -1428.751397 -1436.455325 -1325.110128
129426  gdb_129427          c1(c(nn[nH]1)N)C(=O)N       2.84598    1.546340    1.008880   3.6075   68.17 -0.2176 -0.0413  0.1763  1080.3730  0.103302 -466.219849 -466.211911 -466.210966 -466.252325  29.895 -1376.932959 -1384.393413 -1392.096714 -1279.943912
129427  gdb_129428             c1(c(nno1)N)C(=O)N       2.84406    1.586710    1.019440   2.1640   64.87 -0.2313 -0.0634  0.1679  1056.2609  0.089388 -486.078801 -486.070655 -486.069710 -486.111615  29.636 -1300.695008 -1307.136388 -1314.246692 -1210.655624
129428  gdb_129429          c1c(c([nH]n1)N)C(=O)N       2.82972    1.525900    0.993220   0.6718   70.27 -0.2106  0.0036  0.2142  1106.0562  0.115445 -450.189172 -450.181042 -450.180097 -450.221705  30.896 -1506.287036 -1514.516189 -1522.812486 -1402.956384
129429  gdb_129430             c1c(c(on1)N)C(=O)N       2.89706    1.516840    0.996620   1.8242   66.97 -0.2229 -0.0044  0.2185  1088.4446  0.101883 -470.046356 -470.038270 -470.037326 -470.078930  30.210 -1428.939649 -1436.307860 -1444.011788 -1332.372289
129430  gdb_129431             c1(c(onn1)N)C(=O)N       2.82744    1.584280    1.015350   1.6226   64.86 -0.2357 -0.0297  0.2059  1057.4437  0.088033 -486.095570 -486.086670 -486.085726 -486.129452  30.862 -1311.217706 -1317.185944 -1324.296876 -1221.848502
129431  gdb_129432            c1c([nH]nc1N)C(=O)N       4.55450    1.038800    0.847250   3.6332   71.29 -0.2106 -0.0265  0.1841  1277.2097  0.114979 -450.184978 -450.176554 -450.175609 -450.218152  31.279 -1503.655264 -1511.699929 -1519.996225 -1400.726845
129432  gdb_129433               c1c(onc1N)C(=O)N       4.60480    1.056710    0.860290   1.5704   67.28 -0.2410 -0.0439  0.1971  1249.1968  0.101735 -470.035623 -470.027338 -470.026394 -470.068727  30.395 -1422.204595 -1429.447932 -1437.151860 -1325.969815
129433  gdb_129434            c1c([nH]nc1O)C(=O)N       4.60662    1.039470    0.848270   2.4401   66.65 -0.2300 -0.0314  0.1986  1249.9448  0.102543 -470.065077 -470.056885 -470.055940 -470.098195  30.070 -1440.687245 -1447.988940 -1455.692241 -1344.461250
129434  gdb_129435               c1c(onc1O)C(=O)N       4.65987    1.055910    0.860850   2.0037   62.94 -0.2670 -0.0516  0.2154  1223.6128  0.089503 -489.913116 -489.905193 -489.904248 -489.945972  28.891 -1357.601289 -1364.183231 -1371.293535 -1267.948450
129435  gdb_129436               c1c(nncn1)C(=O)N       4.01413    1.313460    0.989640   1.3783   66.81 -0.2530 -0.0881  0.1649  1087.1557  0.091264 -448.969199 -448.961910 -448.960966 -449.001322  26.640 -1368.594619 -1375.574402 -1382.685334 -1278.377650
129436  gdb_129437               c1c(ncnn1)C(=O)N       4.08755    1.287620    0.979170   3.9298   66.67 -0.2478 -0.0963  0.1516  1094.5792  0.091218 -448.968078 -448.960780 -448.959836 -449.000238  26.646 -1367.891181 -1374.865316 -1381.976248 -1277.697430
129437  gdb_129438               c1c(nnnn1)C(=O)N       4.12109    1.298180    0.987200   3.4240   62.89 -0.2691 -0.1121  0.1570  1071.9256  0.077511 -464.960909 -464.953501 -464.952557 -464.993256  26.588 -1214.788398 -1220.804327 -1227.322263 -1131.089365
129438  gdb_129439          c1c(c(n[nH]1)N)C(=O)N       2.84583    1.514700    0.994160   4.0900   70.30 -0.2033 -0.0115  0.1918  1107.7847  0.115523 -450.187847 -450.179795 -450.178851 -450.220333  30.932 -1505.455587 -1513.733686 -1522.030610 -1402.095442
129439  gdb_129440          c1c(c(n[nH]1)O)C(=O)N       2.92956    1.536550    1.008300   6.4236   65.98 -0.2268 -0.0231  0.2037  1076.4449  0.103246 -470.068909 -470.061189 -470.060245 -470.101214  29.083 -1443.091860 -1450.689739 -1458.393667 -1346.355700
129440  gdb_129441             c1c(c(no1)N)C(=O)N       2.85155    1.509300    0.993350   3.3777   65.60 -0.2309 -0.0349  0.1959  1093.8563  0.102306 -470.037923 -470.030002 -470.029058 -470.070454  29.934 -1423.647866 -1431.119616 -1438.823544 -1327.053523
129441  gdb_129442             c1c(c(no1)O)C(=O)N       2.93748    1.531630    1.006720   6.3690   61.57 -0.2581 -0.0476  0.2105  1062.8593  0.089684 -489.916815 -489.908958 -489.908014 -489.950331  28.149 -1359.922445 -1366.545802 -1373.656734 -1270.683762
129442  gdb_129443          c1([nH]nc(n1)N)C(=O)N       4.38509    1.116330    0.890550   2.5662   66.56 -0.2233 -0.0360  0.1873  1209.2861  0.103875 -466.255480 -466.247393 -466.246449 -466.288193  29.876 -1399.291732 -1406.658687 -1414.362615 -1302.451405
129443  gdb_129444             c1(nc(no1)N)C(=O)N       4.42098    1.126580    0.898440   5.2367   62.30 -0.2520 -0.0584  0.1935  1189.7681  0.090332 -486.099471 -486.091438 -486.090493 -486.132399  29.183 -1313.665619 -1320.177907 -1327.288212 -1223.697771
129444  gdb_129445             c1(nc(no1)O)C(=O)N       4.44908    1.125670    0.898370   5.6198   58.04 -0.2798 -0.0693  0.2104  1166.1671  0.077963 -505.973124 -505.965384 -505.964440 -506.005895  27.743 -1246.652678 -1252.460273 -1258.978209 -1163.323875
129445  gdb_129446               c1cnnc(n1)C(=O)N       4.01907    1.333600    1.001340   2.6739   67.20 -0.2525 -0.0854  0.1670  1081.5474  0.090861 -448.962983 -448.955621 -448.954677 -448.995392  26.781 -1364.694023 -1371.627997 -1378.738929 -1274.656522
129446  gdb_129447               c1nc(nnn1)C(=O)N       4.15029    1.324450    1.004040   1.3329   62.62 -0.2667 -0.1100  0.1567  1060.7718  0.078191 -464.985693 -464.978318 -464.977374 -465.018180  26.260 -1230.340581 -1236.377218 -1242.895154 -1146.729399
129447  gdb_129448      c1([nH]c(=O)[nH]n1)C(=O)N       4.46409    1.112460    0.890540   3.9891   62.33 -0.2367 -0.0452  0.1915  1184.6635  0.091149 -486.146246 -486.138286 -486.137342 -486.179070  28.837 -1343.017352 -1349.575449 -1356.686381 -1252.984243
129448  gdb_129449            c1c(n[nH]c1N)C(=O)N       4.51972    1.044970    0.850150   4.7068   70.12 -0.2182 -0.0069  0.2113  1274.6591  0.114614 -450.183136 -450.174399 -450.173454 -450.216899  31.567 -1502.499392 -1510.347647 -1518.643944 -1399.940576
129449  gdb_129450          c1c(c(n[nH]1)C(=O)N)N       2.72685    1.596770    1.008590   3.6026   70.50 -0.1984 -0.0118  0.1867  1095.1754  0.115212 -450.184863 -450.176534 -450.175589 -450.217750  31.189 -1503.583100 -1511.687379 -1519.983675 -1400.474586
129450  gdb_129451          c1(c(n[nH]n1)N)C(=O)N       2.84252    1.581850    1.017490   2.4810   66.37 -0.2179 -0.0278  0.1901  1071.1156  0.103580 -466.233109 -466.224935 -466.223991 -466.265867  30.138 -1385.253728 -1392.566090 -1400.270018 -1288.441639
129451  gdb_129452          c1(c(n[nH]n1)O)C(=O)N       2.90970    1.602950    1.033560   4.3221   62.00 -0.2447 -0.0412  0.2036  1040.3375  0.091792 -486.111779 -486.104220 -486.103276 -486.143952  27.875 -1321.388999 -1328.198727 -1335.309659 -1230.947382
129452  gdb_129453             NC(=O)C1=NOC(=N)O1       4.50606    1.145450    0.913290   4.1610   59.45 -0.2675 -0.0697  0.1978  1158.7794  0.077076 -505.954305 -505.946520 -505.945576 -505.987404  27.753 -1234.843586 -1240.622944 -1247.140880 -1151.720606
129453  gdb_129454         c1([nH]c(=O)on1)C(=O)N       4.53572    1.115820    0.895520   4.2870   57.82 -0.2700 -0.0649  0.2051  1165.7473  0.078250 -505.998929 -505.991289 -505.990345 -506.031550  27.575 -1262.845547 -1268.715894 -1275.233830 -1179.422618
129454  gdb_129455            c1(noc(=O)o1)C(=O)N       4.55725    1.141490    0.912840   4.6440   54.27 -0.2969 -0.0780  0.2189  1137.5001  0.065262 -525.860885 -525.853335 -525.852391 -525.893805  26.498 -1188.492633 -1193.530903 -1199.455843 -1111.994894
129455  gdb_129456               c1c(noc1N)C(=O)N       4.64942    1.049420    0.856790   2.9031   66.56 -0.2263 -0.0286  0.1977  1251.5386  0.101591 -470.038013 -470.029664 -470.028720 -470.071240  30.570 -1423.704342 -1430.907518 -1438.611446 -1327.546745
129456  gdb_129457             c1(nc(on1)N)C(=O)N       4.59916    1.101240    0.888920   3.6653   61.68 -0.2540 -0.0377  0.2163  1200.4138  0.090010 -486.102956 -486.094748 -486.093804 -486.136382  29.516 -1315.852488 -1322.254962 -1329.365894 -1226.197139
129457  gdb_129458             c1c(c(no1)C(=O)N)N       2.73778    1.589760    1.007520   0.8981   66.04 -0.2166 -0.0412  0.1754  1081.6472  0.102187 -470.031350 -470.023327 -470.022383 -470.063964  30.030 -1419.523249 -1426.930993 -1434.634921 -1322.980990
129458  gdb_129459             c1(c(non1)N)C(=O)N       2.84451    1.573950    1.014560   2.4323   62.03 -0.2454 -0.0620  0.1834  1059.9817  0.089981 -486.064466 -486.056547 -486.055603 -486.096987  29.314 -1291.699666 -1298.283491 -1305.394423 -1201.476422
129459  gdb_129460              c1cn[nH]c1CC(=O)N       4.54165    1.013230    0.863350   5.7553   71.10 -0.2285  0.0112  0.2396  1286.9340  0.126641 -434.127397 -434.119140 -434.118195 -434.161213  30.068 -1616.126839 -1625.165479 -1634.054771 -1507.223907
129460  gdb_129461                 c1cnoc1CC(=O)N       4.32184    1.023840    0.905410   1.6037   68.31 -0.2471 -0.0246  0.2225  1237.6662  0.113305 -453.977436 -453.969325 -453.968381 -454.011464  29.265 -1534.295901 -1542.537604 -1550.834528 -1432.263565
129461  gdb_129462            c1c([nH]nn1)CC(=O)N       4.73840    1.005160    0.859360   7.5216   67.13 -0.2463  0.0007  0.2470  1267.9670  0.114538 -450.163969 -450.155889 -450.154945 -450.197606  29.037 -1490.471927 -1498.732455 -1507.029379 -1387.834045
129462  gdb_129463               c1c(onn1)CC(=O)N       4.95518    0.967400    0.824660   6.2480   63.97 -0.2643 -0.0332  0.2311  1288.2720  0.100198 -470.017056 -470.008668 -470.007724 -470.051926  29.146 -1410.553636 -1417.732339 -1425.436267 -1315.427036
129463  gdb_129464            c1c(cn[nH]1)CC(=O)N       4.55179    0.913760    0.883610   3.7982   70.77 -0.2308  0.0084  0.2392  1304.4375  0.126268 -434.122312 -434.113792 -434.112848 -434.157643  30.452 -1612.935956 -1621.809561 -1630.699481 -1504.983700
129464  gdb_129465            c1c(nn[nH]1)CC(=O)N       4.66384    0.980920    0.842360   2.4575   66.88 -0.2454  0.0053  0.2508  1291.2613  0.114170 -450.162035 -450.153767 -450.152823 -450.196328  29.431 -1489.258325 -1497.400881 -1505.697805 -1387.032088
129465  gdb_129466               c1c(con1)CC(=O)N       4.51620    0.904580    0.892700   1.8363   66.97 -0.2476 -0.0249  0.2227  1287.9552  0.113009 -453.971171 -453.962836 -453.961892 -454.005939  29.472 -1530.364557 -1538.465698 -1546.762622 -1428.796577
129466  gdb_129467               c1c(nno1)CC(=O)N       4.85816    0.970990    0.827330   5.1163   63.22 -0.2633 -0.0326  0.2307  1286.1440  0.100419 -470.016881 -470.008597 -470.007653 -470.051393  28.977 -1410.443822 -1417.687786 -1425.391714 -1315.092574
129467  gdb_129468            c1nc([nH]n1)CC(=O)N       4.77935    1.026760    0.869930   5.1926   66.45 -0.2506  0.0042  0.2549  1256.0630  0.115211 -450.193087 -450.185038 -450.184094 -450.226759  28.818 -1508.743734 -1517.023715 -1525.320639 -1406.127815
129468  gdb_129469               c1nc(on1)CC(=O)N       4.66534    1.012390    0.865280   2.9625   63.95 -0.2575 -0.0381  0.2194  1242.7752  0.102012 -470.042963 -470.035164 -470.034220 -470.076790  27.791 -1426.810511 -1434.358817 -1442.062745 -1331.029420
129469  gdb_129470              c1c[nH]nc1CC(=O)N       4.28147    1.009570    0.879320   5.4227   71.11 -0.2276  0.0048  0.2325  1274.7587  0.126681 -434.127033 -434.118840 -434.117895 -434.161220  30.124 -1615.898426 -1624.977226 -1633.866519 -1507.228300
129470  gdb_129471            c1[nH]nc(n1)CC(=O)N       4.44427    1.028390    0.885090   6.0007   67.15 -0.2340 -0.0049  0.2291  1243.2204  0.115330 -450.190636 -450.182734 -450.181790 -450.224256  28.743 -1507.205709 -1515.577935 -1523.874859 -1404.557160
129471  gdb_129472            c1c(n[nH]n1)CC(=O)N       4.40781    1.001200    0.875730   3.5706   66.92 -0.2400 -0.0208  0.2192  1257.5922  0.115139 -450.167365 -450.159301 -450.158357 -450.201536  28.938 -1492.602948 -1500.873516 -1509.170440 -1390.300155
129472  gdb_129473                 c1conc1CC(=O)N       4.27156    1.006980    0.892450   2.9440   67.35 -0.2441 -0.0277  0.2164  1251.2879  0.113406 -453.976456 -453.968371 -453.967427 -454.010814  29.157 -1533.680942 -1541.938960 -1550.235884 -1431.855684
129473  gdb_129474               c1nc(no1)CC(=O)N       4.46547    1.023660    0.885110   4.4539   63.57 -0.2506 -0.0398  0.2108  1227.4562  0.102017 -470.041066 -470.033266 -470.032322 -470.074649  27.918 -1425.620127 -1433.167805 -1440.871733 -1329.685923
129474  gdb_129475               c1c(non1)CC(=O)N       4.55172    0.993180    0.857910   5.3552   63.27 -0.2702 -0.0388  0.2314  1261.7528  0.101023 -469.999755 -469.991653 -469.990709 -470.033910  28.530 -1399.697103 -1407.055273 -1414.759201 -1304.121834
129475  gdb_129476               C(c1nnon1)C(=O)N       4.44634    1.026820    0.892190   2.1776   60.66 -0.2644 -0.0852  0.1792  1206.3028  0.088857 -486.042520 -486.034684 -486.033740 -486.076231  27.644 -1277.928354 -1284.564261 -1291.675193 -1188.451845
129476  gdb_129477               c1cnn(c1)CC(=O)N       4.35938    1.056940    0.931900   2.5622   71.57 -0.2391  0.0046  0.2437  1225.6186  0.126658 -434.120897 -434.112895 -434.111951 -434.154674  29.419 -1612.048031 -1621.246685 -1630.136605 -1503.120626
129477  gdb_129478               c1cn(nn1)CC(=O)N       4.41833    1.060280    0.943810   1.6414   67.46 -0.2548 -0.0188  0.2360  1197.9731  0.114475 -450.155981 -450.148069 -450.147125 -450.189789  28.560 -1485.459385 -1493.825335 -1502.122259 -1382.928807
129478  gdb_129479               c1ncn(n1)CC(=O)N       4.50771    1.050540    0.925760   1.1358   66.98 -0.2544 -0.0100  0.2444  1207.6429  0.115316 -450.181692 -450.173860 -450.172916 -450.215320  28.174 -1501.593269 -1510.009420 -1518.306344 -1398.949739
129479  gdb_129480                 c1nncn1CC(=O)N       4.68121    1.012360    0.890550   8.7198   66.51 -0.2451 -0.0015  0.2435  1246.9401  0.113964 -450.164227 -450.155891 -450.154947 -450.198929  29.157 -1490.633824 -1498.733710 -1507.030634 -1388.664239
129480  gdb_129481                 c1nnnn1CC(=O)N       4.71324    1.039150    0.902050   7.5471   63.17 -0.2776 -0.0149  0.2627  1213.6823  0.102074 -466.193794 -466.185777 -466.184833 -466.227895  27.981 -1360.583212 -1367.994093 -1375.698021 -1264.613868
129481  gdb_129482               c1cnn(n1)CC(=O)N       4.64234    1.015570    1.009350   3.5931   67.71 -0.2516 -0.0006  0.2509  1197.8361  0.114088 -450.157621 -450.149229 -450.148285 -450.192743  28.997 -1486.488500 -1494.553246 -1502.850170 -1384.782469
129482  gdb_129483               c1nnn(n1)CC(=O)N       4.62034    1.060010    0.931160   3.4262   64.01 -0.2645 -0.0419  0.2226  1185.6511  0.102818 -466.199914 -466.192164 -466.191220 -466.233558  27.433 -1364.423567 -1372.001993 -1379.705921 -1268.167451
129483  gdb_129484               C(C(=O)N)n1nnnn1       4.91302    1.016770    1.003210   7.8603   59.81 -0.2845 -0.0446  0.2399  1158.8572  0.089079 -482.216984 -482.208750 -482.207806 -482.252171  27.472 -1226.530974 -1232.916506 -1240.027437 -1137.620479
129484  gdb_129485             c1c(cn(n1)C(=O)N)N       4.43190    1.109590    0.888390   2.4357   71.41 -0.2077 -0.0143  0.1935  1229.2259  0.114431 -450.183336 -450.174832 -450.173888 -450.216982  30.904 -1502.624894 -1510.619358 -1518.916282 -1399.992659
129485  gdb_129486               c1c(nnn1C(=O)N)N       4.67381    1.112190    0.899360   1.0664   66.93 -0.2202 -0.0364  0.1838  1201.6251  0.102472 -466.222375 -466.214201 -466.213257 -466.255330  29.908 -1378.518046 -1385.830409 -1393.534337 -1281.829577
129486  gdb_129487               c1c(nnn1C(=O)N)O       4.71823    1.112740    0.900390   1.4899   62.31 -0.2412 -0.0439  0.1973  1175.4728  0.090206 -486.100619 -486.092829 -486.091884 -486.133226  28.521 -1314.385999 -1321.050772 -1328.161077 -1224.216721
129487  gdb_129488               c1cn(nc1N)C(=O)N       4.13147    1.171350    0.913560   3.1994   71.56 -0.2169 -0.0089  0.2080  1197.5027  0.114684 -450.192838 -450.184545 -450.183600 -450.225863  30.806 -1508.587484 -1516.714353 -1525.010650 -1405.565567
129488  gdb_129489               c1cn(nc1O)C(=O)N       4.16076    1.171340    0.914020   2.4783   66.64 -0.2379 -0.0160  0.2219  1172.4053  0.102378 -470.071691 -470.063684 -470.062740 -470.104648  29.421 -1444.837590 -1452.255374 -1459.959302 -1348.510566
129489  gdb_129490               c1nc(nn1C(=O)N)N       4.37853    1.167390    0.922340   3.3611   66.53 -0.2286 -0.0226  0.2059  1172.1601  0.103380 -466.256987 -466.248934 -466.247990 -466.289756  29.579 -1400.237388 -1407.625679 -1415.329607 -1303.432202
129490  gdb_129491               c1nc(nn1C(=O)N)O       4.44122    1.165730    0.923360   1.3600   61.71 -0.2531 -0.0318  0.2214  1148.4301  0.091238 -486.133716 -486.126066 -486.125122 -486.166160  27.969 -1335.154664 -1341.907289 -1349.018221 -1244.883102
129491  gdb_129492               NC(=O)N1C=NNC1=N       2.92480    1.652900    1.056080   3.0469   65.15 -0.2214 -0.0062  0.2152  1034.6180  0.103117 -466.242156 -466.234361 -466.233417 -466.274615  28.997 -1390.930802 -1398.480990 -1406.184918 -1293.931088
129492  gdb_129493           c1n[nH]c(=O)n1C(=O)N       2.94946    1.582220    1.062760   4.8343   60.63 -0.2397 -0.0231  0.2166  1031.1450  0.091036 -486.130351 -486.122650 -486.121706 -486.163092  28.017 -1333.043097 -1339.763718 -1346.874650 -1242.957905
129493  gdb_129494               NC(=O)N1C=NOC1=N       2.97211    1.639150    1.056490   2.0616   61.52 -0.2527 -0.0220  0.2308  1020.3381  0.090498 -486.099863 -486.092495 -486.091551 -486.131963  27.495 -1313.911602 -1320.841184 -1327.952116 -1223.424177
129494  gdb_129495              c1noc(=O)n1C(=O)N       3.00565    1.573190    1.065870   6.4605   56.98 -0.2745 -0.0386  0.2360  1015.4348  0.078056 -505.984197 -505.976764 -505.975820 -506.016803  26.768 -1253.601085 -1259.601326 -1266.119262 -1170.168743
129495  gdb_129496             c1c(nn(n1)C(=O)N)N       4.37256    1.165050    0.921000   3.8428   68.09 -0.2288 -0.0318  0.1969  1180.7203  0.102783 -466.224831 -466.216674 -466.215729 -466.257862  29.778 -1380.059208 -1387.382238 -1395.085539 -1283.418430
129496  gdb_129497             c1c(nn(n1)C(=O)N)O       4.39962    1.166560    0.922070   2.5876   63.27 -0.2512 -0.0394  0.2118  1154.5812  0.090394 -486.103085 -486.095175 -486.094231 -486.136308  28.414 -1315.933436 -1322.522908 -1329.633840 -1226.150703
129497  gdb_129498               c1cnn(c1N)C(=O)N       2.78017    1.731160    1.068320   1.0119   70.17 -0.2053 -0.0044  0.2009  1046.1424  0.114923 -450.194141 -450.186118 -450.185174 -450.226641  30.471 -1509.405129 -1517.701425 -1525.998349 -1406.053769
129498  gdb_129499             c1nc(n(n1)C(=O)N)N       2.88967    1.721150    1.079340   1.5723   65.15 -0.2281 -0.0125  0.2156  1020.3750  0.103490 -466.263029 -466.255085 -466.254141 -466.295518  29.413 -1404.028797 -1411.485487 -1419.189415 -1307.047909
129499  gdb_129500             c1nc(n(n1)C(=O)N)O       2.94572    1.745520    1.096050   4.1682   60.80 -0.2558 -0.0300  0.2259   991.7196  0.091704 -486.139816 -486.132542 -486.131598 -486.171737  26.908 -1338.982469 -1345.971037 -1353.081969 -1248.382720
129500  gdb_129501               NC(=O)N1N=CNC1=N       2.89805    1.656560    1.054650   6.1397   66.83 -0.2137 -0.0061  0.2076  1043.3152  0.102375 -466.227158 -466.219058 -466.218114 -466.260107  29.780 -1381.519422 -1388.878220 -1396.582148 -1284.827188
129501  gdb_129502         c1[nH]c(=O)n(n1)C(=O)N       2.93473    1.658640    1.059860   6.0451   61.32 -0.2418 -0.0135  0.2283  1022.7800  0.090625 -486.139859 -486.131917 -486.130973 -486.172998  28.387 -1339.009452 -1345.578844 -1352.689776 -1249.174009
129502  gdb_129503               NC(=O)N1N=COC1=N       2.97549    1.640710    1.057750   4.9874   62.67 -0.2373 -0.0195  0.2178  1026.0062  0.089752 -486.102182 -486.094255 -486.093311 -486.135300  28.384 -1315.366796 -1321.945600 -1329.056532 -1225.518174
129503  gdb_129504            c1nn(c(=O)o1)C(=O)N       3.00838    1.649060    1.065180   5.7454   57.31 -0.2671 -0.0268  0.2403  1004.6160  0.077944 -506.010745 -506.002991 -506.002047 -506.043901  27.137 -1270.260194 -1276.059004 -1282.576940 -1187.172982
129504  gdb_129505             c1(nnn(n1)C(=O)N)N       4.61839    1.163720    0.930190   1.8841   63.28 -0.2444 -0.0530  0.1914  1155.6725  0.090593 -482.265758 -482.257712 -482.256767 -482.298806  28.979 -1257.137098 -1263.640601 -1270.750906 -1166.884361
129505  gdb_129506             c1(nnn(n1)C(=O)N)O       4.68382    1.161200    0.930510   3.3372   58.59 -0.2737 -0.0630  0.2107  1132.4543  0.078381 -502.139908 -502.132243 -502.131299 -502.172641  27.403 -1190.436029 -1196.290060 -1202.807996 -1106.723191
129506  gdb_129507             c1c(n(nn1)C(=O)N)N       2.80223    1.729110    1.070660   2.1046   66.07 -0.2206 -0.0266  0.1940  1027.6408  0.102678 -466.226670 -466.218760 -466.217816 -466.259098  29.681 -1381.213197 -1388.691222 -1396.395150 -1284.194031
129507  gdb_129508               NC(=O)N1N=NNC1=N       2.91715    1.659160    1.057750   3.3992   63.21 -0.2354 -0.0429  0.1926  1025.1889  0.089605 -482.243651 -482.235373 -482.234428 -482.277325  29.197 -1243.264756 -1249.622678 -1256.732982 -1153.404840
129508  gdb_129509           c1(=O)[nH]nnn1C(=O)N       2.95393    1.659140    1.062410   3.7107   57.81 -0.2694 -0.0509  0.2185  1005.4489  0.078145 -502.153698 -502.145835 -502.144891 -502.186855  27.613 -1199.089378 -1204.819163 -1211.337099 -1115.642604
129509  gdb_129510               NC(=O)N1N=NOC1=N       2.97456    1.643040    1.058410   3.1340   59.40 -0.2650 -0.0651  0.1999  1010.9412  0.076724 -502.104423 -502.096454 -502.095510 -502.137861  27.919 -1168.168872 -1173.832141 -1180.350077 -1084.898428
129510  gdb_129511            c1(=O)n(nno1)C(=O)N       3.01037    1.648880    1.065350   4.8550   54.17 -0.2993 -0.0740  0.2253   990.2176  0.065043 -522.009512 -522.001884 -522.000940 -522.042393  26.602 -1120.882304 -1125.871000 -1131.795940 -1043.999901
129511  gdb_129512              c1cn[nH]c1NC(=O)N       5.15377    0.983630    0.826930   5.3129   69.88 -0.2119  0.0181  0.2300  1299.5526  0.115141 -450.179968 -450.171743 -450.170799 -450.213514  30.237 -1500.511443 -1508.680983 -1516.977907 -1397.816458
129512  gdb_129513                 c1cnoc1NC(=O)N       5.11180    1.011860    0.886470   6.0276   66.83 -0.2341 -0.0078  0.2263  1242.4412  0.102060 -470.030876 -470.022953 -470.022009 -470.064417  28.835 -1419.225810 -1426.696305 -1434.400233 -1323.265251
129513  gdb_129514               c1c(onn1)NC(=O)N       5.34041    1.005490    0.859270   7.1588   64.33 -0.2450 -0.0308  0.2141  1236.7007  0.089259 -486.072790 -486.064802 -486.063858 -486.106388  28.669 -1296.923051 -1303.463577 -1310.574509 -1207.375634
129514  gdb_129515            c1c(cn[nH]1)NC(=O)N       5.14247    0.977210    0.822110   5.7094   69.65 -0.2081  0.0236  0.2317  1304.6962  0.115403 -450.179138 -450.171015 -450.170071 -450.212519  30.100 -1499.990611 -1508.224157 -1516.521081 -1397.192087
129515  gdb_129516            c1c(nn[nH]1)NC(=O)N       5.26854    1.002900    0.843200   2.0505   65.67 -0.2228  0.0010  0.2237  1260.2766  0.103512 -466.225429 -466.217606 -466.216662 -466.258318  28.834 -1380.434459 -1387.967077 -1395.671005 -1283.704574
129516  gdb_129517               c1c(con1)NC(=O)N       5.22529    0.978120    0.824580   5.6422   65.21 -0.2276 -0.0095  0.2181  1283.3208  0.102278 -470.030657 -470.022778 -470.021834 -470.063669  28.934 -1419.088386 -1426.586491 -1434.290419 -1322.795875
129517  gdb_129518               c1c(nno1)NC(=O)N       5.29047    1.004100    0.844550   4.6936   61.93 -0.2399 -0.0377  0.2023  1241.8953  0.089873 -486.077820 -486.070049 -486.069105 -486.110716  28.240 -1300.079421 -1306.756117 -1313.867049 -1210.091493
129518  gdb_129519               c1nc(on1)NC(=O)N       5.29398    1.045330    0.878090   5.2742   62.65 -0.2575 -0.0179  0.2395  1214.6680  0.090856 -486.100992 -486.093285 -486.092341 -486.134263  27.540 -1314.620060 -1321.336916 -1328.447848 -1224.867448
129519  gdb_129520              c1c[nH]nc1NC(=O)N       5.11023    0.998340    0.836110   2.4781   69.79 -0.2127  0.0241  0.2368  1289.6165  0.115556 -450.188615 -450.180586 -450.179642 -450.221714  29.959 -1505.937514 -1514.230045 -1522.526969 -1402.962032
129520  gdb_129521            c1[nH]nc(n1)NC(=O)N       5.20297    1.013250    0.854870   2.8889   65.48 -0.2283  0.0088  0.2372  1257.7277  0.103993 -466.246039 -466.238174 -466.237230 -466.279508  28.552 -1393.367419 -1400.873682 -1408.577610 -1297.001490
129521  gdb_129522            c1c(n[nH]n1)NC(=O)N       5.24219    1.005710    0.844690   3.9077   65.52 -0.2289 -0.0007  0.2282  1259.0878  0.104044 -466.229093 -466.221236 -466.220292 -466.262084  28.730 -1382.733652 -1390.244934 -1397.948862 -1286.067773
129522  gdb_129523            c1(n[nH]nn1)NC(=O)N       5.28083    1.013040    0.881980   4.8142   61.63 -0.2527 -0.0261  0.2266  1220.8377  0.091708 -482.261189 -482.253494 -482.252550 -482.294473  27.544 -1254.270009 -1260.993768 -1268.104700 -1164.165364
129523  gdb_129524                 c1conc1NC(=O)N       5.17279    0.996790    0.836630   2.5203   65.80 -0.2428 -0.0064  0.2364  1270.1654  0.102503 -470.039161 -470.031366 -470.030421 -470.072164  28.730 -1424.424722 -1431.975538 -1439.678838 -1328.126564
129524  gdb_129525               c1nc(no1)NC(=O)N       5.29815    1.012290    0.852440   4.6524   61.68 -0.2565 -0.0233  0.2332  1241.2678  0.090749 -486.097803 -486.090094 -486.089149 -486.130993  27.635 -1312.618934 -1319.334535 -1326.444839 -1222.815493
129525  gdb_129526               c1c(non1)NC(=O)N       5.23405    1.006010    0.844590   5.4872   62.00 -0.2603 -0.0391  0.2212  1241.9231  0.090239 -486.062359 -486.054642 -486.053698 -486.095337  27.951 -1290.377505 -1297.088086 -1304.199018 -1200.441032
129526  gdb_129527               c1(nnon1)NC(=O)N       5.38743    1.008460    0.852430   5.5682   58.58 -0.2756 -0.0685  0.2071  1222.8714  0.077686 -502.099325 -502.091642 -502.090698 -502.132585  27.218 -1164.969831 -1170.812567 -1177.330503 -1081.587690
129527  gdb_129528              c1cn[nH]c1OC(=O)N       5.16664    1.075090    0.889980   4.9403   65.13 -0.2258  0.0155  0.2413  1211.2299  0.102619 -470.062623 -470.054650 -470.053706 -470.095997  28.694 -1439.147338 -1446.586458 -1454.290386 -1343.081986
129528  gdb_129529                 c1cnoc1OC(=O)N       5.01270    1.016060    0.999730   4.2393   60.81 -0.2572 -0.0095  0.2477  1168.4976  0.089182 -489.909883 -489.901988 -489.901044 -489.944256  27.729 -1355.572552 -1362.172064 -1369.282996 -1266.871645
129529  gdb_129530               c1c(onn1)OC(=O)N       5.22129    1.033590    0.969710   5.9804   57.80 -0.2704 -0.0379  0.2325  1152.0368  0.076358 -505.948830 -505.940843 -505.939899 -505.982784  27.531 -1231.407974 -1237.060575 -1243.578511 -1148.821514
129530  gdb_129531            c1c(cn[nH]1)OC(=O)N       5.16755    1.025750    0.856110   4.4998   64.65 -0.2257  0.0213  0.2470  1247.2110  0.102730 -470.055839 -470.047882 -470.046938 -470.090023  28.805 -1434.890317 -1442.339477 -1450.043405 -1339.333247
129531  gdb_129532            c1c(nn[nH]1)OC(=O)N       5.28470    1.055790    0.880120   2.8623   60.67 -0.2427 -0.0027  0.2400  1202.4252  0.090601 -486.098305 -486.090527 -486.089583 -486.131553  27.722 -1312.933943 -1319.606246 -1326.717178 -1223.166898
129532  gdb_129533               c1c(con1)OC(=O)N       5.19016    1.024430    0.858760   5.3735   60.92 -0.2468 -0.0129  0.2338  1227.6223  0.089348 -489.904670 -489.896803 -489.895858 -489.938901  27.822 -1352.301348 -1358.918430 -1366.028735 -1263.511334
129533  gdb_129534               c1c(nno1)OC(=O)N       5.29220    1.056610    0.880790   4.6500   57.16 -0.2602 -0.0415  0.2186  1185.2423  0.076811 -505.951048 -505.943188 -505.942244 -505.984690  27.188 -1232.799789 -1238.532084 -1245.050020 -1150.017547
129534  gdb_129535               c1nc(on1)OC(=O)N       5.17748    1.072810    1.001170   4.0475   56.57 -0.2864 -0.0240  0.2624  1127.7041  0.077708 -505.974252 -505.966502 -505.965558 -506.008066  26.585 -1247.360508 -1253.161828 -1259.679764 -1164.686197
129535  gdb_129536              c1c[nH]nc1OC(=O)N       5.13336    1.049970    0.872790   1.1040   64.65 -0.2330  0.0221  0.2551  1231.2996  0.102704 -470.062551 -470.054609 -470.053665 -470.096405  28.807 -1439.102158 -1446.560730 -1454.264658 -1343.338009
129536  gdb_129537            c1[nH]nc(n1)OC(=O)N       5.07568    1.035810    1.011650   1.8391   59.44 -0.2626  0.0036  0.2662  1152.8464  0.091113 -486.123328 -486.115542 -486.114597 -486.157021  27.411 -1328.636101 -1335.303384 -1342.413688 -1239.148297
129537  gdb_129538            c1c(n[nH]n1)OC(=O)N       5.26613    1.058420    0.881460   2.7408   60.47 -0.2501 -0.0040  0.2461  1201.3334  0.091147 -486.102747 -486.094903 -486.093959 -486.136383  27.610 -1315.721338 -1322.352226 -1329.463158 -1226.197767
129538  gdb_129539                 c1conc1OC(=O)N       5.18864    1.047690    0.872480   2.4258   60.91 -0.2619 -0.0100  0.2519  1213.2555  0.089384 -489.911544 -489.903671 -489.902727 -489.945638  27.763 -1356.614845 -1363.228162 -1370.339094 -1267.738862
129539  gdb_129540               c1nc(no1)OC(=O)N       5.17332    1.048390    0.985720   2.3922   56.07 -0.2859 -0.0303  0.2556  1140.8160  0.077814 -505.972993 -505.965312 -505.964368 -506.006516  26.528 -1246.570474 -1252.415093 -1258.933029 -1163.713558
129540  gdb_129541               c1c(non1)OC(=O)N       5.24854    1.056720    0.879620   5.1305   57.22 -0.2850 -0.0444  0.2405  1186.6667  0.077041 -505.934177 -505.926273 -505.925329 -505.968714  26.952 -1222.213084 -1227.917769 -1234.435705 -1139.992463
129541  gdb_129542               c1(nnon1)OC(=O)N       5.20010    1.052240    0.985700   4.9307   53.33 -0.3059 -0.0756  0.2303  1122.5274  0.064425 -521.973683 -521.965877 -521.964933 -522.007507  26.372 -1098.399284 -1103.276284 -1109.201224 -1022.108622
129542  gdb_129543               NC(C#C)C1=CC=NO1       3.27807    1.146080    1.061130   2.6406   73.24 -0.2551 -0.0186  0.2364  1164.8261  0.112640 -416.751979 -416.743675 -416.742731 -416.785614  30.296 -1529.495457 -1537.616678 -1545.913602 -1427.472533
129543  gdb_129544               NC(C#C)C1=CN=NO1       3.32604    1.143850    1.045450   2.6072   69.90 -0.2653 -0.0468  0.2185  1149.0404  0.099948 -432.792410 -432.784112 -432.783168 -432.826050  29.909 -1406.262102 -1413.497908 -1421.201836 -1310.619690
129544  gdb_129545               NC(C#C)C1=CNN=N1       3.31777    1.120600    1.039470   3.5522   72.59 -0.2429 -0.0066  0.2363  1176.4818  0.113784 -412.937362 -412.929080 -412.928136 -412.971056  30.294 -1484.949848 -1493.084247 -1501.381171 -1382.603757
129545  gdb_129546               NC(C#C)C1=CON=N1       3.37041    1.211610    0.934810   2.6408   68.13 -0.2585 -0.0457  0.2127  1173.3959  0.100074 -432.792742 -432.784529 -432.783584 -432.826218  29.795 -1406.470435 -1413.759579 -1421.462880 -1310.725111
129546  gdb_129547               NC(C#C)C1=NC=NN1       3.27867    1.292400    0.965080   1.9773   71.18 -0.2547  0.0023  0.2569  1156.9787  0.114573 -412.966773 -412.958555 -412.957611 -413.000453  29.869 -1503.405515 -1511.580075 -1519.876999 -1401.050639
129547  gdb_129548               NC(C#C)C1=NC=NO1       3.21696    1.240840    1.025740   1.0542   68.05 -0.2663 -0.0333  0.2331  1135.6087  0.100968 -432.815856 -432.807629 -432.806685 -432.849999  29.220 -1420.974678 -1428.255037 -1435.958965 -1325.647903
129548  gdb_129549               NC(C#C)C1=NNC=N1       3.21924    1.218500    1.018280   4.1162   71.38 -0.2437  0.0011  0.2448  1158.9980  0.114176 -412.963088 -412.954747 -412.953802 -412.997020  30.232 -1501.093144 -1509.190520 -1517.486817 -1398.896401
129549  gdb_129550               NC(C#C)C1=NNN=C1       3.33141    1.116000    1.033270   0.9250   72.01 -0.2468 -0.0111  0.2357  1179.6748  0.114424 -412.942413 -412.934116 -412.933172 -412.976458  30.046 -1488.119396 -1496.244382 -1504.541306 -1385.993561
129550  gdb_129551               NC(C#C)C1=NOC=C1       3.21989    1.195350    0.985730   2.7599   72.23 -0.2470 -0.0145  0.2325  1180.1944  0.112539 -416.750633 -416.742330 -416.741386 -416.784450  30.408 -1528.650830 -1536.772679 -1545.069603 -1426.742113
129551  gdb_129552               NC(C#C)C1=NOC=N1       3.25515    1.237260    0.996190   1.5344   67.53 -0.2580 -0.0322  0.2258  1145.9252  0.100986 -432.814548 -432.806401 -432.805456 -432.848042  29.247 -1420.153896 -1427.484456 -1435.187757 -1324.419868
129552  gdb_129553               NC(C#C)C1=NON=C1       3.26479    1.233290    0.938670   2.3167   67.63 -0.2647 -0.0501  0.2145  1170.2637  0.100354 -432.774730 -432.766533 -432.765589 -432.808484  29.489 -1395.167743 -1402.466927 -1410.170855 -1299.596867
129553  gdb_129554               NC(C#C)C1=NON=N1       3.26533    1.210320    1.018010   3.1981   64.92 -0.2675 -0.0750  0.1925  1129.6795  0.088016 -448.817175 -448.809047 -448.808103 -448.850953  28.827 -1273.198191 -1279.651493 -1286.762425 -1184.019749
129554  gdb_129555               NC(C#N)C1=CC=NN1       3.27385    1.221210    0.981570   3.5861   71.30 -0.2523 -0.0089  0.2434  1163.0915  0.115397 -413.006724 -412.998581 -412.997637 -413.040380  29.290 -1528.475127 -1536.696750 -1544.993674 -1426.105191
129555  gdb_129556               NC(C#N)C1=CC=NO1       3.30369    1.143230    1.061320   5.1412   68.22 -0.2717 -0.0392  0.2325  1141.4660  0.102176 -432.856259 -432.848298 -432.847354 -432.889772  28.321 -1446.327924 -1453.775201 -1461.479129 -1350.605818
129556  gdb_129557               NC(C#N)C1=CN=NN1       3.44312    1.154590    0.959220   4.5754   67.49 -0.2698 -0.0299  0.2400  1167.5765  0.103082 -429.038441 -429.030407 -429.029463 -429.072080  28.420 -1399.773659 -1407.174500 -1414.878428 -1303.770429
129557  gdb_129558               NC(C#N)C1=CN=NO1       3.40507    1.135650    1.051300   3.8621   64.74 -0.2926 -0.0613  0.2313  1126.0822  0.089565 -448.897214 -448.889261 -448.888317 -448.930644  27.960 -1323.423384 -1329.986500 -1337.097432 -1234.026569
129558  gdb_129559               NC(C#N)C1=CNN=C1       3.32964    1.103440    0.979010   5.7397   70.99 -0.2516 -0.0005  0.2511  1197.2432  0.115437 -413.005443 -412.997282 -412.996338 -413.039282  29.337 -1527.671288 -1535.881616 -1544.178540 -1425.416186
129559  gdb_129560               NC(C#N)C1=CNN=N1       3.35616    1.125110    1.041050   5.2558   67.55 -0.2679 -0.0209  0.2469  1150.1217  0.103466 -429.044826 -429.036922 -429.035978 -429.078294  28.220 -1403.780304 -1411.262721 -1418.966649 -1307.669770
129560  gdb_129561               NC(C#N)C1=CON=C1       3.33909    1.195300    0.910810   3.6673   66.74 -0.2745 -0.0277  0.2468  1185.0584  0.102448 -432.856790 -432.848935 -432.847991 -432.890085  28.171 -1446.661131 -1454.174924 -1461.878852 -1350.802229
129561  gdb_129562               NC(C#N)C1=CON=N1       3.36880    1.111140    1.036480   3.9858   64.08 -0.2836 -0.0595  0.2241  1141.0735  0.089714 -448.897386 -448.889491 -448.888547 -448.930854  27.801 -1323.531315 -1330.130827 -1337.241759 -1234.158346
129562  gdb_129563               NC(C#N)C1=NC=NN1       3.51258    1.232360    0.947620   4.4014   66.83 -0.2745 -0.0114  0.2631  1153.3460  0.104420 -429.071948 -429.064208 -429.063264 -429.104926  27.754 -1420.799603 -1428.384932 -1436.088859 -1324.381590
129563  gdb_129564               NC(C#N)C1=NC=NO1       3.38644    1.169160    1.083140   2.5856   63.49 -0.2923 -0.0515  0.2407  1107.8923  0.090700 -448.920029 -448.912221 -448.911277 -448.953459  27.198 -1337.740001 -1344.394107 -1351.505039 -1248.343187
129564  gdb_129565               NC(C#N)C1=NNC=C1       3.28860    1.128360    1.039720   4.5201   71.23 -0.2596 -0.0016  0.2580  1170.2483  0.115569 -413.010207 -413.002116 -413.001172 -413.044135  29.270 -1530.660741 -1538.914994 -1547.211918 -1428.461488
129565  gdb_129566               NC(C#N)C1=NNC=N1       3.32830    1.164990    1.055540   4.7519   66.75 -0.2666 -0.0147  0.2519  1135.2592  0.104059 -429.071563 -429.063635 -429.062691 -429.105407  28.036 -1420.558012 -1428.025369 -1435.729297 -1324.683422
129566  gdb_129567               NC(C#N)C1=NNN=C1       3.38886    1.114700    1.037520   2.7252   67.06 -0.2731 -0.0263  0.2468  1153.6219  0.104108 -429.049687 -429.041772 -429.040828 -429.083488  27.962 -1406.830625 -1414.306140 -1422.010068 -1310.929052
129567  gdb_129568               NC(C#N)C1=NOC=C1       3.27166    1.190500    0.991260   2.8753   67.25 -0.2711 -0.0308  0.2403  1154.8803  0.102185 -432.857197 -432.849254 -432.848310 -432.890886  28.371 -1446.916527 -1454.375099 -1462.079027 -1351.304863
129568  gdb_129569               NC(C#N)C1=NOC=N1       3.31858    1.216010    1.018210   2.5173   62.90 -0.2799 -0.0470  0.2329  1119.7039  0.090702 -448.920136 -448.912347 -448.911402 -448.953631  27.201 -1337.807145 -1344.473173 -1351.583477 -1248.451118
129569  gdb_129570               NC(C#N)C1=NON=C1       3.31219    1.234070    0.939280   2.1088   62.74 -0.2868 -0.0657  0.2212  1145.8947  0.089941 -448.878819 -448.870958 -448.870014 -448.912479  27.504 -1311.880356 -1318.501203 -1325.612135 -1222.627868
129570  gdb_129571               NC(C#N)C1=NON=N1       3.31645    1.227970    0.995740   3.5921   59.52 -0.2947 -0.0931  0.2016  1109.2439  0.077449 -464.919785 -464.911991 -464.911046 -464.953309  26.937 -1188.982718 -1194.756428 -1201.273737 -1106.022263
129571  gdb_129572                NC(CO)C1=CN=NO1       4.09261    1.007500    0.834950   4.2887   67.29 -0.2596 -0.0361  0.2235  1303.3356  0.124038 -471.165940 -471.157213 -471.156269 -471.199939  31.250 -1503.637066 -1512.380149 -1521.270069 -1394.592944
129572  gdb_129573                NC(CO)C1=NC=NO1       4.14244    0.958670    0.924640   1.8419   66.74 -0.2681 -0.0341  0.2340  1275.5514  0.125819 -471.191853 -471.183525 -471.182581 -471.226162  29.844 -1519.897707 -1528.891166 -1537.781086 -1411.048113
129573  gdb_129574                NC(CO)C1=NNC=N1       3.99107    1.006080    0.877240   3.8651   69.60 -0.2246  0.0074  0.2320  1300.1324  0.138374 -451.334209 -451.325491 -451.324547 -451.368409  31.454 -1596.956439 -1606.593722 -1616.076638 -1481.300883
129574  gdb_129575                NC(CO)C1=NOC=N1       4.08560    1.003260    0.857210   2.3649   65.80 -0.2594 -0.0329  0.2265  1291.4496  0.125846 -471.191411 -471.183148 -471.182203 -471.225095  29.848 -1519.620348 -1528.654595 -1537.543887 -1410.378561
129575  gdb_129576                NC(CO)C1=NON=N1       4.08803    0.995190    0.856790   2.1554   62.83 -0.2720 -0.0782  0.1938  1277.9679  0.112690 -487.193865 -487.185597 -487.184653 -487.227718  29.551 -1372.556083 -1380.698013 -1388.994937 -1269.797719
129576  gdb_129577        NC(N)=[NH+]C1=CC=N[N-]1       4.99291    1.024800    0.851560   6.0860   74.92 -0.2009  0.0233  0.2242  1288.3158  0.127792 -430.278842 -430.270786 -430.269841 -430.311692  30.676 -1550.284830 -1559.448971 -1568.338264 -1440.415534
129577  gdb_129578        NC(N)=[NH+]C1=CN=N[N-]1       5.19334    1.050760    0.874590  12.6500   73.86 -0.1945 -0.0132  0.1813  1235.1349  0.113203 -446.296056 -446.287878 -446.286934 -446.329114  30.174 -1412.482598 -1420.681004 -1428.977928 -1309.121198
129578  gdb_129579        NC(N)=[NH+]C1=NC=N[N-]1       5.14715    1.083700    0.895840  10.4541   72.91 -0.1942 -0.0101  0.1841  1214.5793  0.114125 -446.328309 -446.320323 -446.319379 -446.360967  29.682 -1432.721646 -1441.040533 -1449.337457 -1329.109243
129579  gdb_129580               c1nc(on1)N=C(N)N       5.10401    1.080840    0.893190   5.4881   71.69 -0.2268 -0.0227  0.2042  1209.3271  0.103068 -466.209771 -466.201977 -466.201033 -466.242598  29.009 -1370.608923 -1378.159739 -1385.863667 -1273.840132
129580  gdb_129581        NC(N)=[NH+]C1=N[N-]N=N1       5.27092    1.071760    0.891170  13.3814   68.06 -0.2231 -0.0251  0.1980  1199.7995  0.102338 -462.350448 -462.342531 -462.341587 -462.383091  29.055 -1298.009897 -1305.482901 -1313.186829 -1200.765454
129581  gdb_129582               c1(nnon1)N=C(N)N       5.14224    1.053890    0.875910   6.0891   66.78 -0.2371 -0.0542  0.1829  1208.0717  0.090240 -482.210428 -482.202800 -482.201856 -482.242910  28.370 -1222.417025 -1229.182827 -1236.293759 -1131.809118
129582  gdb_129583      [NH3+]C1(CC1)C1=CN=N[N-]1       3.72911    1.249060    1.025710   6.1118   74.31 -0.2336  0.0110  0.2446  1148.8665  0.138320 -414.167158 -414.159271 -414.158327 -414.199972  30.119 -1628.806286 -1638.965657 -1648.448573 -1512.537026
129583  gdb_129584              c1nc(on1)C2(CC2)N       3.71087    1.336910    1.070980   1.3261   71.06 -0.2613 -0.0233  0.2379  1097.0834  0.125954 -434.052073 -434.044373 -434.043428 -434.084666  28.955 -1568.860351 -1578.248513 -1587.137806 -1459.189976
129584  gdb_129585      [NH3+]C1(CC1)C1=N[N-]N=N1       3.74382    1.306590    1.054420   6.6868   70.03 -0.2655  0.0006  0.2661  1106.9668  0.126314 -430.214562 -430.206719 -430.205775 -430.247657  29.257 -1509.948551 -1519.246352 -1528.136272 -1400.232995
129585  gdb_129586                C1CC1(c2nnon2)N       3.75580    1.297520    1.049220   2.0281   66.97 -0.2661 -0.0716  0.1945  1096.8548  0.112747 -450.051510 -450.043808 -450.042864 -450.084897  28.592 -1419.902892 -1428.400619 -1436.697543 -1317.108133
129586  gdb_129587              NC12CC1N1N=CN=C21       4.03706    1.537850    1.297310   2.9866   70.01 -0.2462 -0.0158  0.2304   952.9089  0.115828 -412.930414 -412.923722 -412.922778 -412.961301  26.433 -1480.589915 -1489.722054 -1498.018978 -1376.482407
129587  gdb_129588              C#Cc1c([nH]nc1O)N       2.08566    1.875360    0.989020   3.2788   74.03 -0.2031  0.0195  0.2226  1106.4770  0.101308 -432.859082 -432.850535 -432.849591 -432.891811  32.180 -1448.099382 -1455.178938 -1462.882866 -1351.885309
129588  gdb_129589                 C#Cc1c(onc1O)N       2.09614    1.885270    0.993200   2.4622   70.39 -0.2124  0.0045  0.2170  1089.2331  0.088499 -452.716034 -452.707886 -452.706942 -452.748459  30.864 -1370.606413 -1377.047793 -1384.158725 -1280.939142
129589  gdb_129590            C(#N)c1c([nH]nc1O)N       2.08742    1.897170    0.995090   5.8643   67.90 -0.2281  0.0013  0.2294  1079.5027  0.091330 -448.966676 -448.958605 -448.957661 -448.999158  29.806 -1367.011414 -1373.500484 -1380.611416 -1277.019721
129590  gdb_129591               C(#N)c1c(onc1O)N       2.09456    1.908680    0.999050   3.5757   64.49 -0.2409 -0.0147  0.2262  1062.5084  0.078308 -468.822086 -468.814313 -468.813369 -468.854351  28.679 -1288.550826 -1294.338341 -1300.856277 -1205.160527
129591  gdb_129592           c1c(c([nH]n1)N)C2CC2       2.94748    1.364310    0.985440   3.2617   78.19 -0.1995  0.0387  0.2382  1189.1095  0.150314 -398.132571 -398.124213 -398.123269 -398.165975  31.629 -1755.706804 -1766.459798 -1776.535710 -1633.430400
129592  gdb_129593              NC1=C(C=NN1)C1CN1       2.97848    1.377050    0.994770   3.9859   74.65 -0.2101  0.0301  0.2402  1156.9654  0.139249 -414.171992 -414.163822 -414.162878 -414.205121  30.597 -1631.839665 -1641.821450 -1651.304366 -1515.768070
129593  gdb_129594              NC1=C(C=NN1)C1CO1       3.05106    1.306290    0.965520   3.4950   72.04 -0.2136  0.0276  0.2412  1175.1457  0.126125 -434.053505 -434.045315 -434.044370 -434.087332  29.964 -1569.758944 -1578.839627 -1587.728919 -1460.862915
129594  gdb_129595           c1c(c([nH]n1)N)N2CC2       3.03296    1.359390    1.014650   2.1687   76.25 -0.1974  0.0361  0.2335  1159.8593  0.138478 -414.164536 -414.156399 -414.155455 -414.197826  30.627 -1627.160957 -1637.163451 -1646.646367 -1511.190392
129595  gdb_129596              c1c(c(on1)N)C2CC2       3.01547    1.351720    0.984970   3.9778   74.91 -0.2099  0.0140  0.2240  1175.3138  0.137233 -417.990684 -417.982615 -417.981671 -418.023871  30.573 -1678.942373 -1688.988164 -1698.471080 -1563.267364
129596  gdb_129597              NC1=C(C=NO1)C1CN1       3.06890    1.369450    0.999980   3.5449   71.35 -0.2203  0.0058  0.2261  1138.0950  0.126246 -434.029762 -434.021878 -434.020934 -434.062694  29.533 -1554.859998 -1564.132698 -1573.022618 -1445.402348
129597  gdb_129598              NC1=C(C=NO1)C1CO1       3.18797    1.268220    0.964650   4.5504   69.07 -0.2176  0.0059  0.2235  1165.3010  0.113001 -453.911206 -453.903277 -453.902333 -453.944460  29.001 -1492.735979 -1501.091889 -1509.388813 -1390.217952
129598  gdb_129599              c1c(c(on1)N)N2CC2       3.11809    1.343910    1.013380   3.4435   73.19 -0.2056  0.0109  0.2164  1146.4448  0.125289 -434.021068 -434.013183 -434.012239 -434.054038  29.682 -1549.404435 -1558.676508 -1567.566428 -1439.970630
129599  gdb_129600            C(=O)c1c([nH]nc1N)N       2.39206    1.688810    0.991650   4.7915   72.77 -0.2004 -0.0217  0.1787  1109.5587  0.114312 -450.166150 -450.157672 -450.156728 -450.198765  31.889 -1491.840524 -1499.851304 -1508.148228 -1388.561328
129600  gdb_129601               C(=O)c1c(noc1N)N       2.45324    1.675570    0.996780   3.3706   68.85 -0.2231 -0.0359  0.1872  1090.8075  0.101315 -470.024946 -470.016757 -470.015813 -470.057314  30.830 -1415.504682 -1422.808259 -1430.512187 -1318.808055
129601  gdb_129602            C(=O)c1c([nH]nc1O)N       2.53035    1.665760    1.005410   6.7733   68.35 -0.2209 -0.0374  0.1835  1080.0875  0.102496 -470.045273 -470.037325 -470.036381 -470.077518  29.718 -1428.260057 -1435.714864 -1443.418792 -1331.486247
129602  gdb_129603               C(=O)c1c(onc1O)N       2.60102    1.651870    1.010640   6.1377   64.82 -0.2408 -0.0523  0.1885  1061.7381  0.089410 -489.901948 -489.894264 -489.893320 -489.933978  28.654 -1350.593268 -1357.325185 -1364.436117 -1260.422108
129603  gdb_129604                C#CCc1cn[nH]c1N       3.29599    1.246550    0.958080   2.8273   76.31 -0.2005  0.0372  0.2378  1184.1403  0.125318 -396.912410 -396.903801 -396.902856 -396.945798  32.158 -1617.896415 -1626.714799 -1635.604091 -1508.980932
129604  gdb_129605                   C#CCc1cnoc1N       3.34493    1.255950    0.963180   3.5198   72.94 -0.2134  0.0105  0.2239  1162.9485  0.112303 -416.770153 -416.761874 -416.760929 -416.803279  30.972 -1540.899805 -1549.036714 -1557.333011 -1438.557480
129605  gdb_129606              C#CCc1c([nH]nn1)N       3.32593    1.281850    0.966940   4.7539   72.80 -0.2160  0.0118  0.2278  1154.0347  0.113133 -412.951210 -412.942809 -412.941865 -412.984479  31.157 -1493.639592 -1501.699318 -1509.996242 -1391.026811
129606  gdb_129607                 C#CCc1c(onn1)N       3.33632    1.290890    0.974020   4.5944   70.00 -0.2269 -0.0181  0.2089  1133.4816  0.099497 -432.815607 -432.807300 -432.806356 -432.848729  30.795 -1420.818428 -1428.048587 -1435.752515 -1324.850967
129607  gdb_129608              C#CCc1c(cn[nH]1)N       3.14248    1.255900    0.969850   2.3809   76.67 -0.1930  0.0239  0.2169  1183.3958  0.125261 -396.907532 -396.898857 -396.897913 -396.941174  32.210 -1614.835426 -1623.612394 -1632.502314 -1506.079331
129608  gdb_129609              C#CCc1c(nn[nH]1)N       3.41736    1.179430    0.886240   4.0283   73.16 -0.2138  0.0066  0.2204  1232.1845  0.113225 -412.950821 -412.942297 -412.941353 -412.984872  30.911 -1493.395491 -1501.378033 -1509.674957 -1391.273422
129609  gdb_129610                 C#CCc1c(cno1)N       3.27771    1.270410    0.954310   3.5094   73.16 -0.2116 -0.0059  0.2057  1168.2272  0.112234 -416.760861 -416.752485 -416.751540 -416.794279  30.966 -1535.068992 -1543.145032 -1551.441329 -1432.909899
129610  gdb_129611                 C#CCc1c(nno1)N       3.33873    1.288710    0.965000   4.2013   69.65 -0.2220 -0.0331  0.1889  1139.3028  0.099822 -432.806931 -432.798653 -432.797709 -432.840311  30.302 -1415.374160 -1422.622516 -1430.326444 -1319.568596
129611  gdb_129612            c1c(c([nH]n1)N)CC#N       3.32209    1.270830    0.968020   1.4952   71.34 -0.2131  0.0249  0.2380  1147.6211  0.114974 -413.021369 -413.013094 -413.012149 -413.054661  30.119 -1537.664996 -1545.803788 -1554.100085 -1435.066647
129612  gdb_129613               c1c(c(on1)N)CC#N       3.39382    1.283290    0.970930   1.6710   68.03 -0.2268 -0.0018  0.2251  1126.1648  0.101946 -432.877968 -432.870037 -432.869093 -432.910948  28.948 -1459.950517 -1467.416619 -1475.120547 -1363.893949
129613  gdb_129614            C(C#N)c1c([nH]nn1)N       3.34876    1.310700    0.978080   3.0077   67.83 -0.2289 -0.0006  0.2283  1116.5061  0.102790 -429.059580 -429.051529 -429.050585 -429.092694  29.120 -1413.038571 -1420.428745 -1428.132673 -1316.705900
129614  gdb_129615               C(C#N)c1c(onn1)N       3.37966    1.321560    0.982640   1.8146   65.05 -0.2410 -0.0307  0.2102  1096.2994  0.089126 -448.922789 -448.914833 -448.913888 -448.955758  28.780 -1339.471926 -1346.033160 -1353.143465 -1249.785830
129615  gdb_129616            c1c(c([nH]n1)CC#N)N       3.17763    1.271990    0.976150   1.9765   71.81 -0.2070  0.0069  0.2139  1150.7029  0.114851 -413.014816 -413.006453 -413.005509 -413.048453  30.204 -1533.552930 -1541.636501 -1549.933425 -1431.171071
129616  gdb_129617            C(C#N)c1c(nn[nH]1)N       2.99923    1.192290    0.948250   2.7296   68.59 -0.2330 -0.0191  0.2139  1184.4056  0.102887 -429.055633 -429.047458 -429.046514 -429.089802  28.945 -1410.561793 -1417.874156 -1425.578084 -1314.891144
129617  gdb_129618               c1c(c(on1)CC#N)N       3.30351    1.294570    0.963690   0.9531   68.27 -0.2247 -0.0210  0.2038  1132.2386  0.101840 -432.867550 -432.859515 -432.858571 -432.900787  28.974 -1453.413128 -1460.813969 -1468.517897 -1357.517830
129618  gdb_129619               C(C#N)c1c(nno1)N       3.37288    1.314840    0.974350   1.6228   64.84 -0.2354 -0.0480  0.1874  1103.0737  0.089405 -448.912534 -448.904607 -448.903663 -448.945710  28.319 -1333.036821 -1339.616253 -1346.727185 -1243.480620
129619  gdb_129620            c1c(c([nH]n1)N)CC=O       3.15415    1.297950    0.985970   1.5922   72.83 -0.2084 -0.0313  0.1771  1150.8126  0.125580 -434.093472 -434.085022 -434.084078 -434.126830  30.817 -1594.838596 -1603.756127 -1612.646047 -1485.648265
129620  gdb_129621               c1c(c(on1)N)CC=O       3.15020    1.335670    1.013850   2.5504   69.85 -0.2155 -0.0418  0.1737  1114.6910  0.112636 -453.951910 -453.943821 -453.942877 -453.984829  29.612 -1518.278106 -1526.533614 -1534.830538 -1415.549862
129621  gdb_129622            C(C=O)c1c([nH]nn1)N       3.13875    1.346520    1.003730   3.0696   68.99 -0.2201 -0.0406  0.1795  1116.9977  0.113303 -450.131726 -450.123404 -450.122460 -450.165177  29.867 -1470.239154 -1478.347826 -1486.644750 -1367.484556
129622  gdb_129623               C(C=O)c1c(onn1)N       3.12219    1.372750    1.024310   3.0560   66.73 -0.2271 -0.0507  0.1764  1088.0259  0.099671 -469.997301 -469.989065 -469.988121 -470.030489  29.544 -1398.157195 -1405.431280 -1413.135208 -1301.975126
129623  gdb_129624            c1c(c([nH]n1)CC=O)N       3.00193    1.158660    0.880960   3.1549   73.06 -0.2130 -0.0312  0.1818  1262.3342  0.125027 -434.086890 -434.077961 -434.077017 -434.122449  30.948 -1590.708332 -1599.325286 -1608.215206 -1482.899148
129624  gdb_129625            C(C=O)c1c(nn[nH]1)N       3.22165    1.256890    0.913510   5.3479   68.54 -0.2145 -0.0483  0.1663  1192.6900  0.113359 -450.133439 -450.125172 -450.124228 -450.167090  29.473 -1471.314077 -1479.457262 -1487.754186 -1368.684980
129625  gdb_129626               c1c(c(on1)CC=O)N       3.12550    1.316600    0.985180   2.0395   70.07 -0.2155 -0.0474  0.1682  1135.6465  0.112272 -453.940102 -453.931784 -453.930840 -453.973632  29.872 -1510.868480 -1518.980288 -1527.277212 -1408.523644
129626  gdb_129627               C(C=O)c1c(nno1)N       3.21236    1.338100    0.992790   3.2110   66.42 -0.2228 -0.0587  0.1641  1107.1173  0.099749 -469.985156 -469.976871 -469.975927 -470.018774  29.361 -1390.536099 -1397.779435 -1405.483363 -1294.623858
129627  gdb_129628             c1c(c([nH]n1)N)CCO       2.97310    1.247410    0.937650   3.1645   74.74 -0.1974  0.0413  0.2387  1231.8233  0.149854 -435.281413 -435.272538 -435.271594 -435.315263  32.991 -1712.430645 -1722.858590 -1732.934502 -1590.178087
129628  gdb_129629                c1c(c(on1)N)CCO       2.98264    1.262890    0.953870   4.9531   71.51 -0.2009  0.0213  0.2222  1204.6542  0.136838 -455.140287 -455.131714 -455.130770 -455.173762  31.946 -1636.143749 -1645.872648 -1655.355564 -1520.393439
129629  gdb_129630             C(CO)c1c([nH]nn1)N       3.12302    1.252470    0.926840   4.5315   71.28 -0.2074  0.0191  0.2265  1212.6393  0.137971 -451.320168 -451.311695 -451.310751 -451.353594  31.793 -1588.145585 -1597.936608 -1607.419524 -1472.004337
129630  gdb_129631                C(CO)c1c(onn1)N       3.09049    1.270300    0.940530   5.1325   68.58 -0.2156 -0.0081  0.2075  1187.4228  0.124396 -471.186574 -471.178183 -471.177239 -471.219717  31.398 -1516.585087 -1525.539012 -1534.428932 -1407.003817
129631  gdb_129632             c1c(c([nH]n1)CCO)N       2.99503    1.241490    0.923700   3.6802   75.14 -0.1842  0.0353  0.2194  1240.3901  0.149634 -435.275852 -435.266824 -435.265880 -435.310179  33.269 -1708.941068 -1719.273004 -1729.348916 -1586.987831
129632  gdb_129633             C(CO)c1c(nn[nH]1)N       3.22295    1.008830    0.814670   3.5235   71.21 -0.2090  0.0070  0.2160  1365.2532  0.137294 -451.316660 -451.307578 -451.306633 -451.351429  32.360 -1585.944284 -1595.353154 -1604.835442 -1470.645780
129633  gdb_129634                c1c(c(on1)CCO)N       3.01795    1.258850    0.929040   4.1722   71.78 -0.2021  0.0045  0.2066  1218.1997  0.136753 -455.130368 -455.121698 -455.120754 -455.164509  31.918 -1629.919487 -1639.587518 -1649.070434 -1514.587098
129634  gdb_129635                C(CO)c1c(nno1)N       3.25376    0.990840    0.795750   3.1886   68.70 -0.2241 -0.0316  0.1926  1378.8268  0.123541 -471.173632 -471.164456 -471.163512 -471.208992  31.833 -1508.463865 -1516.925196 -1525.815116 -1400.273783
129635  gdb_129636             C(c1c([nH]nc1O)N)O       2.25134    1.608690    0.975480   2.6136   67.90 -0.1994  0.0394  0.2389  1148.8853  0.125878 -471.218204 -471.209366 -471.208421 -471.251471  32.926 -1536.433196 -1545.106626 -1553.995918 -1426.929738
129636  gdb_129637                C(c1c(onc1O)N)O       2.25702    1.623810    0.980310   1.9594   64.60 -0.2133  0.0192  0.2325  1130.6808  0.113217 -491.076361 -491.067990 -491.067046 -491.109278  31.394 -1459.696376 -1467.774299 -1476.071223 -1356.710854
129637  gdb_129638           C(c1c(c(n[nH]1)O)N)O       3.13790    1.195230    0.895130   0.4878   67.91 -0.2069  0.0213  0.2282  1237.9888  0.125448 -471.210950 -471.201806 -471.200861 -471.245067  33.014 -1531.881246 -1540.362658 -1549.251950 -1422.911170
129638  gdb_129639              C(c1c(c(no1)O)N)O       3.03707    1.298810    0.945650   2.1130   65.02 -0.2086 -0.0017  0.2069  1169.8678  0.112919 -491.064518 -491.055982 -491.055038 -491.097750  31.572 -1452.264786 -1460.239171 -1468.536095 -1349.476930
129639  gdb_129640             NC1=C(N)C(=N)C=NN1       2.32273    1.907830    1.052750   3.7032   80.45 -0.1802 -0.0209  0.1593  1074.3840  0.127776 -430.255037 -430.246856 -430.245912 -430.287268  31.649 -1535.346978 -1544.432681 -1553.322601 -1425.089254
129640  gdb_129641             NC1=C(N)C(=N)C=NO1       2.34811    1.914020    1.058870   1.8198   77.18 -0.1931 -0.0441  0.1490  1056.0157  0.114283 -450.104608 -450.096580 -450.095636 -450.136857  30.745 -1453.222365 -1461.515524 -1469.812448 -1349.713501
129641  gdb_129642             NC1=C(N)C(=N)N=NN1       2.37848    1.918990    1.067530   5.4682   77.11 -0.1904 -0.0419  0.1484  1047.7183  0.115068 -446.282165 -446.273994 -446.273050 -446.314534  31.092 -1403.765871 -1411.968669 -1420.265593 -1299.972117
129642  gdb_129643             NC1=C(N)C(=N)N=NO1       2.38492    1.904060    1.064090   2.9699   75.36 -0.1983 -0.0727  0.1257  1037.0730  0.100415 -466.142266 -466.133788 -466.132844 -466.175192  31.356 -1328.248928 -1335.370527 -1343.074455 -1231.542261
129643  gdb_129644             NC1=C(N)C(=N)NN=N1       2.40927    1.917250    1.070940   1.1217   77.34 -0.1923 -0.0437  0.1487  1044.7155  0.115609 -446.297558 -446.289733 -446.288789 -446.329468  30.618 -1413.425117 -1421.845033 -1430.141957 -1309.343337
129644  gdb_129645             NC1=C(N)C(=N)ON=C1       2.36486    1.898670    1.056250   4.2520   76.81 -0.1972 -0.0443  0.1529  1057.7262  0.114293 -450.115221 -450.107247 -450.106303 -450.147391  30.814 -1459.882118 -1468.209163 -1476.506087 -1356.323680
129645  gdb_129646             NC1=C(N)C(=N)ON=N1       2.42817    1.901500    1.069940   3.8598   74.36 -0.2105 -0.0676  0.1429  1032.6936  0.101201 -466.153690 -466.145568 -466.144623 -466.186109  30.720 -1335.417591 -1342.762583 -1350.465884 -1238.392777
129646  gdb_129647            C#Cc1c(c([nH]n1)N)N       3.34757    1.298400    0.941540   2.7708   78.13 -0.2052  0.0005  0.2056  1173.9349  0.113828 -412.967101 -412.958273 -412.957329 -413.000347  32.760 -1503.611338 -1511.403117 -1519.700041 -1400.984124
129647  gdb_129648          C(#N)c1c(c([nH]n1)N)N       3.34391    1.306010    0.945150   6.2026   72.01 -0.2237 -0.0224  0.2013  1145.9637  0.103679 -429.073256 -429.064868 -429.063924 -429.106218  30.518 -1421.620384 -1428.799087 -1436.503015 -1325.192331
129648  gdb_129649               C#Cc1c(c(on1)N)N       3.38792    1.303430    0.946590   3.6394   74.41 -0.2140 -0.0234  0.1907  1155.1719  0.100717 -432.821583 -432.813035 -432.812091 -432.854534  31.747 -1424.568422 -1431.647351 -1439.351279 -1328.493656
129649  gdb_129650             C(#N)c1c(c(on1)N)N       3.38186    1.311140    0.950140   5.6815   68.57 -0.2334 -0.0476  0.1858  1127.6886  0.090306 -448.924581 -448.916399 -448.915454 -448.957304  29.761 -1340.596422 -1347.015839 -1354.126144 -1250.755959
129650  gdb_129651          c1c(=O)c(c([nH]n1)N)N       2.33512    1.910710    1.055760   5.6335   74.32 -0.1980 -0.0284  0.1696  1053.6134  0.115666 -450.154765 -450.146808 -450.145864 -450.186826  30.554 -1484.696334 -1493.034046 -1501.330970 -1381.069498
129651  gdb_129652             c1c(=O)c(c(on1)N)N       2.35188    1.919980    1.061470   3.9156   71.16 -0.2108 -0.0530  0.1578  1035.9195  0.101975 -470.002687 -469.994826 -469.993882 -470.034799  29.816 -1401.536959 -1409.046359 -1416.750287 -1304.679690
129652  gdb_129653            c1(c([nH]nnc1=O)N)N       2.38857    1.926970    1.071810   7.5802   71.00 -0.2089 -0.0492  0.1597  1026.8764  0.102770 -466.179502 -466.171551 -466.170607 -466.211705  30.057 -1351.614853 -1359.067150 -1366.771078 -1254.454497
129653  gdb_129654             NC1=C(N)C(=O)N=NO1       2.01600    1.002330    0.719770   4.8251   61.54 -0.2400 -0.0466  0.1935  1475.4142  0.083624 -486.132047 -486.120061 -486.119117 -486.175670  35.646 -1334.107352 -1338.139097 -1345.250029 -1250.850713
129654  gdb_129655          c1c(c(c(=O)[nH]n1)N)N       2.36419    1.900630    1.056820   3.7838   74.23 -0.1988 -0.0313  0.1676  1052.7271  0.116193 -450.174563 -450.166831 -450.165887 -450.206402  30.119 -1497.119757 -1505.598659 -1513.895583 -1393.353614
129655  gdb_129656             NC1=C(N)C(=O)NN=N1       2.42307    1.920700    1.074650   2.7359   71.49 -0.2095 -0.0521  0.1574  1023.9119  0.103699 -466.204133 -466.196520 -466.195576 -466.235927  29.349 -1367.071027 -1374.735422 -1382.439350 -1269.654020
129656  gdb_129657             c1c(c(c(=O)on1)N)N       2.37646    1.906920    1.061160   6.2591   70.97 -0.2142 -0.0551  0.1591  1036.7580  0.102225 -470.017390 -470.009617 -470.008673 -470.049387  29.754 -1410.763224 -1418.327845 -1426.031773 -1313.833791
129657  gdb_129658             NC1=C(N)C(=O)ON=N1       2.44046    1.915610    1.076370   5.6883   68.63 -0.2246 -0.0781  0.1465  1010.3765  0.089275 -486.053870 -486.046039 -486.045094 -486.085973  29.536 -1285.050581 -1291.689626 -1298.799930 -1194.565038
129658  gdb_129659          C(=O)c1c(c([nH]n1)N)N       3.37822    1.227350    0.905680   6.5770   73.01 -0.2102 -0.0392  0.1710  1204.1082  0.114060 -450.140804 -450.132212 -450.131267 -450.173883  31.453 -1475.935681 -1483.874925 -1492.171221 -1372.947649
129659  gdb_129660             C(=O)c1c(c(on1)N)N       3.22020    1.367000    0.963150   3.3472   68.98 -0.2054 -0.0645  0.1409  1125.5345  0.101436 -470.002743 -469.994435 -469.993491 -470.035570  30.247 -1401.572099 -1408.801003 -1416.504931 -1305.163499
129660  gdb_129661           C(c1c(c([nH]n1)N)N)O       2.98272    1.292950    0.934580   2.8509   72.22 -0.1821  0.0338  0.2159  1212.4369  0.137952 -451.327928 -451.318548 -451.317604 -451.361997  34.146 -1593.015055 -1602.236927 -1611.719843 -1477.277295
129661  gdb_129662              C(c1c(c(on1)N)N)O       3.03991    1.290450    0.947240   2.4785   69.05 -0.1903  0.0064  0.1967  1190.9814  0.125029 -471.185362 -471.176281 -471.175337 -471.219561  32.853 -1515.824546 -1524.345490 -1533.235410 -1406.905926
129662  gdb_129663             c1c(c(n(n1)C=O)N)N       3.45420    1.286100    0.943760   5.4547   72.26 -0.2204 -0.0368  0.1836  1164.5093  0.114355 -450.147292 -450.138944 -450.137999 -450.180193  30.541 -1480.006959 -1488.099315 -1496.395612 -1376.907231
129663  gdb_129664             C(=O)n1c(c(nn1)N)N       3.47845    1.302740    0.954350   5.7495   68.30 -0.2325 -0.0590  0.1735  1139.8520  0.101718 -466.184162 -466.175796 -466.174852 -466.217217  29.958 -1354.539045 -1361.730926 -1369.434854 -1257.913327
129664  gdb_129665             C1CC1c2c([nH]nn2)N       3.06649    1.304980    0.988870   4.7365   76.23 -0.2122  0.0115  0.2237  1189.0717  0.138046 -414.171711 -414.163433 -414.162489 -414.205492  30.614 -1631.663335 -1641.577349 -1651.060265 -1516.000876
129665  gdb_129666              NC1=C(N=NN1)C1CN1       3.12248    1.315920    0.994160   4.9920   72.80 -0.2148  0.0024  0.2172  1159.0875  0.127076 -430.212648 -430.204556 -430.203612 -430.246063  29.561 -1508.747499 -1517.889050 -1526.778970 -1399.232746
129666  gdb_129667              NC1=C(N=NN1)C1CO1       3.23867    1.418540    1.052930   4.1906   68.10 -0.2166  0.0091  0.2257  1080.8574  0.114477 -450.095555 -450.087884 -450.086940 -450.128076  28.661 -1447.541526 -1456.058706 -1464.355630 -1344.203344
129667  gdb_129668             C1CN1c2c([nH]nn2)N       3.08647    1.402970    1.044610   3.6692   73.08 -0.2106  0.0103  0.2209  1121.3779  0.126558 -430.207221 -430.199311 -430.198367 -430.240256  29.517 -1505.342008 -1514.597766 -1523.487686 -1395.588801
129668  gdb_129669                C1CC1c2c(onn2)N       2.99441    1.392950    1.004790   4.9484   72.38 -0.2214 -0.0135  0.2079  1143.8721  0.124208 -434.036136 -434.027921 -434.026977 -434.069560  30.636 -1558.859740 -1567.924735 -1576.814655 -1449.710825
129669  gdb_129670              NC1=C(N=NO1)C1CN1       3.19034    1.301850    0.990930   3.8218   70.23 -0.2196 -0.0244  0.1952  1147.2063  0.113242 -450.076277 -450.068247 -450.067303 -450.110158  29.449 -1435.444408 -1443.736312 -1452.033236 -1332.959638
129670  gdb_129671              NC1=C(N=NO1)C1CO1       3.31910    1.414760    1.059310   3.7881   65.65 -0.2252 -0.0203  0.2048  1061.1676  0.100676 -469.960938 -469.953269 -469.952325 -469.993310  28.523 -1375.339086 -1382.968968 -1390.672896 -1278.644969
129671  gdb_129672                C1CN1c2c(onn2)N       3.14874    1.385140    1.040220   3.9295   70.73 -0.2162 -0.0177  0.1985  1110.8077  0.112511 -450.070869 -450.062910 -450.061966 -450.103816  29.584 -1432.050839 -1440.387296 -1448.684220 -1328.979976
129672  gdb_129673               c1c(c(on1)N)NC=N       3.18061    1.266040    0.909990   4.8013   72.54 -0.2106 -0.0079  0.2027  1202.9370  0.114195 -450.113802 -450.105466 -450.104522 -450.147416  30.025 -1458.991683 -1467.091569 -1475.388493 -1356.339368
129673  gdb_129674            C(=N)Nc1c([nH]nn1)N       3.26419    1.397050    0.987230   3.1414   72.53 -0.1911  0.0122  0.2033  1117.5877  0.115913 -446.307360 -446.299518 -446.298574 -446.340107  29.552 -1419.575960 -1427.985208 -1436.282132 -1316.019405
129674  gdb_129675               C(=N)Nc1c(onn1)N       3.27082    1.413230    1.008180   4.5868   69.38 -0.2015 -0.0152  0.1863  1089.3450  0.102205 -466.169579 -466.161838 -466.160894 -466.201978  29.087 -1345.388081 -1352.972155 -1360.676083 -1248.350717
129675  gdb_129676               c1c(c(on1)NC=N)N       3.07377    1.316720    0.926380   5.4882   74.57 -0.2120 -0.0091  0.2029  1192.4637  0.114213 -450.106495 -450.098239 -450.097295 -450.140013  29.896 -1454.406475 -1462.556562 -1470.853486 -1351.693919
129676  gdb_129677               C(=N)Nc1c(nno1)N       3.23722    1.290100    0.927050   5.7968   71.38 -0.2254 -0.0303  0.1951  1174.2602  0.101370 -466.155097 -466.146797 -466.145853 -466.188520  29.753 -1336.300496 -1343.533792 -1351.237720 -1239.905701
129677  gdb_129678            c1c(c([nH]n1)N)NC=O       3.11222    1.276130    0.909480   6.3671   71.28 -0.2123  0.0100  0.2223  1195.0196  0.115105 -450.160849 -450.152611 -450.151667 -450.194069  29.949 -1488.514099 -1496.675481 -1504.972405 -1385.614546
129678  gdb_129679               c1c(c(on1)N)NC=O       3.20083    1.270130    0.913760   5.1464   67.57 -0.2312 -0.0180  0.2132  1175.8095  0.101856 -470.015654 -470.007505 -470.006560 -470.049290  28.800 -1409.673868 -1417.002546 -1424.705846 -1313.772923
129679  gdb_129680            C(=O)Nc1c([nH]nn1)N       3.31031    1.404660    0.992690   1.6048   67.82 -0.2061 -0.0014  0.2047  1091.2226  0.103664 -466.208759 -466.201095 -466.200151 -466.241415  28.421 -1369.973884 -1377.606276 -1385.310204 -1273.097789
129680  gdb_129681               C(=O)Nc1c(onn1)N       3.31608    1.422670    1.012720   2.6477   64.84 -0.2166 -0.0247  0.1919  1063.6638  0.089905 -486.070290 -486.062711 -486.061767 -486.102671  28.035 -1295.354279 -1302.151456 -1309.262388 -1205.043183
129681  gdb_129682            c1c(c([nH]n1)NC=O)N       3.05531    1.349140    0.940540   4.3747   71.54 -0.2170 -0.0098  0.2072  1164.6594  0.115686 -450.165412 -450.157423 -450.156479 -450.198195  29.333 -1491.377422 -1499.695054 -1507.991978 -1388.203648
129682  gdb_129683            C(=O)Nc1c(nn[nH]1)N       3.23584    1.328470    0.946510   4.6669   67.55 -0.2329 -0.0239  0.2090  1142.1641  0.103308 -466.205738 -466.197779 -466.196834 -466.238787  28.447 -1368.078179 -1375.525456 -1383.228756 -1271.448696
129683  gdb_129684               c1c(c(on1)NC=O)N       3.09473    1.317830    0.928830   6.4061   69.32 -0.2309 -0.0245  0.2064  1167.2874  0.101873 -470.007418 -469.999359 -469.998415 -470.040821  28.742 -1404.505704 -1411.890857 -1419.594785 -1308.458549
129684  gdb_129685               C(=O)Nc1c(nno1)N       3.25964    1.290770    0.929230   5.9862   66.18 -0.2442 -0.0452  0.1990  1149.3065  0.088980 -486.055033 -486.046923 -486.045978 -486.088343  28.641 -1285.780374 -1292.244344 -1299.354648 -1196.052234
129685  gdb_129686           c1c(c([nH]n1)C2CC2)N       2.86407    1.399910    0.993380   3.0948   78.79 -0.1899  0.0297  0.2196  1183.2511  0.150310 -398.130224 -398.121830 -398.120886 -398.163791  31.639 -1754.234040 -1764.964444 -1775.040356 -1632.059920
129686  gdb_129687              NC1=C(NN=C1)C1CN1       2.89895    1.412410    1.003290   2.4008   75.22 -0.1999  0.0187  0.2186  1150.9657  0.139295 -414.168508 -414.160349 -414.159405 -414.201557  30.614 -1629.653423 -1639.642111 -1649.125027 -1513.531628
129687  gdb_129688              NC1=C(NN=C1)C1CO1       3.00568    1.343270    0.987500   3.1971   72.71 -0.2038  0.0135  0.2173  1160.1066  0.126322 -434.052118 -434.043976 -434.043032 -434.085376  29.760 -1568.888589 -1577.999392 -1586.889312 -1459.635507
129688  gdb_129689           c1c(c([nH]n1)N2CC2)N       2.90322    1.509810    1.044170   2.2896   75.82 -0.1877  0.0344  0.2221  1118.0930  0.138490 -414.162231 -414.153932 -414.152988 -414.195695  30.734 -1625.714549 -1635.615386 -1645.098302 -1509.853170
129689  gdb_129690               NC1=C(NN=C1)OC=N       3.29474    1.192300    0.914880   1.6601   70.36 -0.2067  0.0044  0.2111  1214.9503  0.113956 -450.123679 -450.115100 -450.114156 -450.158139  30.334 -1465.189589 -1473.136991 -1481.433915 -1363.068147
129690  gdb_129691            c1c(c([nH]n1)OC=O)N       3.27430    1.185110    0.910640   1.8183   65.58 -0.2138 -0.0150  0.1988  1195.4776  0.101655 -470.025735 -470.017373 -470.016429 -470.059638  29.399 -1415.999786 -1423.194805 -1430.898733 -1320.266386
129691  gdb_129692            C#Cc1c(c(n[nH]1)O)N       3.44601    1.288280    0.938760   1.4476   76.43 -0.1924 -0.0107  0.1817  1154.4972  0.100822 -432.852534 -432.843682 -432.842738 -432.885700  32.554 -1443.990453 -1450.878619 -1458.582547 -1348.050602
129692  gdb_129693          C(#N)c1c(c(n[nH]1)O)N       3.44493    1.295310    0.942250   3.1917   70.15 -0.2130 -0.0327  0.1803  1126.5021  0.090611 -448.956690 -448.948251 -448.947306 -448.989649  30.367 -1360.745109 -1367.003256 -1374.113561 -1271.052737
129693  gdb_129694          C(=O)c1c(c(n[nH]1)O)N       3.39856    1.253530    0.916650   2.9151   70.83 -0.2082 -0.0543  0.1540  1167.0367  0.101636 -470.033931 -470.025490 -470.024546 -470.066796  30.784 -1421.142850 -1428.288295 -1435.992223 -1324.758095
129694  gdb_129695             C1CC1c2c(nn[nH]2)N       2.98381    1.380150    0.995930   4.6629   75.10 -0.2036  0.0074  0.2111  1165.0751  0.138399 -414.172948 -414.164817 -414.163873 -414.206317  30.473 -1632.439563 -1642.445822 -1651.928738 -1516.518571
129695  gdb_129696              NC1=C(NN=N1)C1CN1       3.04137    1.405410    1.021920   2.9121   71.74 -0.2164 -0.0063  0.2100  1120.6087  0.127516 -430.212392 -430.204511 -430.203567 -430.245375  29.294 -1508.586857 -1517.860812 -1526.750732 -1398.801020
129696  gdb_129697              NC1=C(NN=N1)C1CO1       3.19119    1.314420    0.991880   3.7789   69.21 -0.2131 -0.0052  0.2078  1140.3862  0.114333 -450.094205 -450.086343 -450.085399 -450.127189  28.680 -1446.694389 -1455.091715 -1463.388639 -1343.646744
129697  gdb_129698             C1CN1c2c(nn[nH]2)N       3.01530    1.497340    1.054250   4.0359   72.33 -0.2006  0.0095  0.2101  1094.3724  0.126682 -430.204566 -430.196614 -430.195670 -430.237541  29.490 -1503.675971 -1512.905374 -1521.795294 -1393.885114
129698  gdb_129699               NC1=C(NN=N1)OC=N       3.44968    1.192840    0.915450   1.9651   66.94 -0.2234 -0.0104  0.2130  1191.3219  0.102009 -466.163477 -466.155180 -466.154236 -466.197566  29.105 -1341.559021 -1348.794200 -1356.498128 -1245.582147
129699  gdb_129700            C(=O)Oc1c(nn[nH]1)N       3.41054    1.180250    0.913520   0.6686   62.13 -0.2302 -0.0270  0.2032  1173.0300  0.089636 -486.064863 -486.056766 -486.055822 -486.098569  28.205 -1291.948787 -1298.420915 -1305.531847 -1202.469141
129700  gdb_129701             NC1=C(O)C(=N)C=NN1       2.36767    1.917490    1.062150   3.0577   76.64 -0.1879 -0.0272  0.1607  1050.1310  0.115331 -450.138901 -450.131080 -450.130136 -450.170858  30.268 -1474.741531 -1483.164585 -1491.461509 -1371.049434
129701  gdb_129702             NC1=C(O)C(=N)N=NN1       2.41835    1.931680    1.076530   4.5806   72.90 -0.2013 -0.0477  0.1536  1024.0788  0.102786 -466.165138 -466.157381 -466.156436 -466.197154  29.555 -1342.601314 -1350.175347 -1357.878648 -1245.323613
129702  gdb_129703             NC1=C(O)C(=N)NN=C1       2.36586    1.922000    1.061670   1.7653   75.66 -0.1904 -0.0267  0.1637  1050.2122  0.115497 -450.149082 -450.141392 -450.140447 -450.180852  30.247 -1481.130200 -1489.635457 -1497.931754 -1377.320759
129703  gdb_129704             NC1=C(O)C(=N)NN=N1       2.43369    1.934520    1.078710   1.0521   72.85 -0.2004 -0.0497  0.1507  1022.1085  0.102979 -466.177184 -466.169592 -466.168648 -466.208919  29.595 -1350.160287 -1357.837860 -1365.541788 -1252.706257
129704  gdb_129705             NC1=C(O)C(=N)ON=C1       2.38415    1.918360    1.064180   3.1806   72.47 -0.2073 -0.0498  0.1575  1034.9483  0.101849 -469.996226 -469.988558 -469.987614 -470.028132  29.566 -1397.482623 -1405.113133 -1412.817061 -1300.496087
129705  gdb_129706             NC1=C(O)C(=N)ON=N1       2.44840    1.922440    1.077900   2.5332   70.00 -0.2184 -0.0771  0.1413  1009.9117  0.088836 -486.031894 -486.024142 -486.023198 -486.063919  29.434 -1271.260443 -1277.949061 -1285.059993 -1180.725954
129706  gdb_129707            C#Cc1c(c([nH]n1)N)O       3.45635    1.297560    0.947590   2.2113   74.66 -0.2123 -0.0055  0.2067  1152.8880  0.101121 -432.844266 -432.835550 -432.834605 -432.877836  31.802 -1438.802208 -1445.775716 -1453.479016 -1343.115871
129707  gdb_129708          C(#N)c1c(c([nH]n1)N)O       3.44695    1.304590    0.950110   5.4596   68.60 -0.2293 -0.0278  0.2015  1126.0858  0.090964 -448.949120 -448.940824 -448.939879 -448.982265  29.594 -1355.994866 -1362.342747 -1369.453051 -1266.419211
129708  gdb_129709             c1c(=O)c(c(on1)N)O       2.39558    1.928780    1.069220   3.4728   67.65 -0.2162 -0.0594  0.1569  1012.8045  0.089323 -489.882370 -489.874748 -489.873803 -489.914264  28.924 -1338.307897 -1345.078719 -1352.189024 -1248.051395
129709  gdb_129710             c1c(c(c(=O)on1)O)N       2.40155    1.922550    1.068630   5.4128   66.64 -0.2246 -0.0604  0.1642  1014.4970  0.089765 -489.897095 -489.889590 -489.888646 -489.928884  28.618 -1347.547967 -1354.392208 -1361.503140 -1257.225577
129710  gdb_129711          C(=O)c1c(c([nH]n1)N)O       3.40871    1.229710    0.907330   5.0617   68.85 -0.2244 -0.0472  0.1772  1184.6373  0.101221 -470.017599 -470.008932 -470.007988 -470.051300  30.464 -1410.894373 -1417.898001 -1425.601929 -1315.034216
129711  gdb_129712           C(c1c(c([nH]n1)N)O)O       3.03705    1.319520    0.953420   1.2766   68.20 -0.1969  0.0247  0.2217  1178.6673  0.126004 -471.208955 -471.200164 -471.199220 -471.242394  32.409 -1530.629365 -1539.332288 -1548.222208 -1421.233839
129712  gdb_129713              c1c(c(c(nn1)N)O)O       2.41728    1.878590    1.060770   4.4991   67.91 -0.2286 -0.0225  0.2061  1034.7395  0.102484 -470.028581 -470.020923 -470.019979 -470.060414  29.430 -1417.785677 -1425.422462 -1433.126390 -1320.753333
129713  gdb_129714             c1c(c(n(n1)C=O)N)O       3.43837    1.295390    0.944140   5.2767   68.81 -0.2169 -0.0398  0.1772  1140.1090  0.101250 -470.022858 -470.014401 -470.013457 -470.056027  30.097 -1414.194443 -1421.329848 -1429.033776 -1318.000451
129714  gdb_129715              c1c(c(c(nn1)O)N)O       2.42075    1.879230    1.058790   3.6518   68.85 -0.2164 -0.0167  0.1997  1033.5117  0.102348 -470.035376 -470.027699 -470.026755 -470.067081  29.983 -1422.049601 -1429.674462 -1437.378390 -1324.936935
129715  gdb_129716               NC1=C(O)C=NNC1=N       2.36001    1.905000    1.054780   2.0629   76.19 -0.1820 -0.0229  0.1591  1053.2173  0.114786 -450.143577 -450.135543 -450.134599 -450.175666  31.208 -1477.675763 -1485.965157 -1494.262081 -1374.066497
129716  gdb_129717          c1c(c(c(=O)[nH]n1)N)O       2.38088    1.903020    1.058350   3.5461   70.48 -0.1999 -0.0318  0.1681  1032.5822  0.103052 -470.050877 -470.043135 -470.042191 -470.082745  29.777 -1431.776618 -1439.360691 -1447.064619 -1334.766236
129717  gdb_129718               NC1=C(O)C=NOC1=N       2.37858    1.903830    1.058010   3.7972   72.92 -0.2001 -0.0450  0.1550  1037.1385  0.100982 -469.991512 -469.983417 -469.982473 -470.023866  30.617 -1394.524546 -1401.887109 -1409.591037 -1297.819134
129718  gdb_129719             c1c(c(n(n1)C=O)O)N       3.53056    1.290110    0.949630   5.8031   67.83 -0.2334 -0.0369  0.1965  1142.9868  0.102143 -470.026374 -470.018394 -470.017450 -470.058940  29.166 -1416.400765 -1423.835491 -1431.539419 -1319.828385
129719  gdb_129720             C(=O)n1c(c(nn1)N)O       3.55330    1.305010    0.959330   5.5866   63.80 -0.2487 -0.0603  0.1884  1119.3767  0.089461 -486.061516 -486.053509 -486.052565 -486.094227  28.619 -1289.848515 -1296.377118 -1303.488050 -1199.744497
129720  gdb_129721              c1c(c(c(nn1)O)N)O       2.42075    1.879230    1.058790   3.6518   68.85 -0.2164 -0.0167  0.1997  1033.5117  0.102348 -470.035376 -470.027699 -470.026755 -470.067081  29.983 -1422.049601 -1429.674462 -1437.378390 -1324.936935
129721  gdb_129722             C(=O)n1c(c(nn1)O)N       3.45396    1.315690    0.956300   5.3280   64.50 -0.2308 -0.0644  0.1664  1114.6643  0.089235 -486.062064 -486.053910 -486.052966 -486.094897  29.013 -1290.192389 -1296.628749 -1303.739681 -1200.164928
129722  gdb_129723               NC1=C(O)N=NNC1=N       2.43019    1.924850    1.074700   0.8137   73.47 -0.1952 -0.0464  0.1487  1023.0386  0.102811 -466.178105 -466.170405 -466.169460 -466.209911  29.999 -1350.738223 -1358.348025 -1366.051325 -1253.328746
129723  gdb_129724               NC1=C(O)N=NNC1=O       2.44500    1.927100    1.078330   2.0433   67.76 -0.2129 -0.0552  0.1578  1002.5660  0.090959 -486.084296 -486.076827 -486.075883 -486.115982  28.641 -1304.143170 -1311.009373 -1318.120305 -1213.395956
129724  gdb_129725               NC1=C(O)N=NOC1=N       2.44571    1.916790    1.074830   3.1885   70.51 -0.2129 -0.0698  0.1431  1009.5576  0.088306 -486.033182 -486.025119 -486.024174 -486.065515  30.226 -1272.068675 -1278.562138 -1285.672442 -1181.727459
129725  gdb_129726               c1(c(nnoc1=O)O)N       2.46102    1.924450    1.080250   4.9118   64.87 -0.2292 -0.0805  0.1487   988.5821  0.076290 -505.933166 -505.925352 -505.924408 -505.965285  29.041 -1221.578673 -1227.339833 -1233.857769 -1137.840734
129726  gdb_129727            C#Cc1c(c([nH]n1)O)N       3.35729    1.302060    0.942870   2.3638   73.23 -0.2184 -0.0042  0.2143  1151.0679  0.101746 -432.846096 -432.837748 -432.836804 -432.878785  31.291 -1439.950550 -1447.154981 -1454.858909 -1343.711377
129727  gdb_129728          C(#N)c1c(c([nH]n1)O)N       3.35461    1.309220    0.946430   5.0614   67.26 -0.2402 -0.0281  0.2121  1123.3390  0.091579 -448.951572 -448.943651 -448.942706 -448.984036  29.022 -1357.533518 -1364.116715 -1371.227019 -1267.530529
129728  gdb_129729          C(=O)c1c(c([nH]n1)O)N       3.34260    1.237350    0.907430   4.9183   67.31 -0.2307 -0.0487  0.1820  1177.8816  0.102096 -470.020265 -470.012087 -470.011143 -470.053048  29.810 -1412.567312 -1419.877792 -1427.581720 -1316.131102
129729  gdb_129730           C(c1c(c([nH]n1)O)N)O       3.00670    1.279040    0.946660   3.7010   68.26 -0.1918  0.0246  0.2164  1188.3317  0.125062 -471.203873 -471.194752 -471.193807 -471.237572  33.351 -1527.440365 -1535.936209 -1544.825502 -1418.207991
129730  gdb_129731               NC1=C(O)NN=CC1=N       2.31986    1.923780    1.057380   1.7367   73.57 -0.2019 -0.0300  0.1720  1052.8103  0.115445 -450.136284 -450.128322 -450.127378 -450.168851  29.914 -1473.099340 -1481.433915 -1489.730839 -1369.790024
129731  gdb_129732          c1c(=O)c(c([nH]n1)O)N       2.32571    1.924930    1.058990   3.4652   67.52 -0.2276 -0.0375  0.1901  1033.3991  0.103115 -470.035135 -470.027236 -470.026292 -470.068555  28.889 -1421.898371 -1429.383926 -1437.087854 -1325.861884
129732  gdb_129733               NC1=C(O)NN=NC1=N       2.37489    1.929880    1.070560   3.4933   69.91 -0.2158 -0.0541  0.1617  1027.4460  0.102597 -466.161693 -466.153661 -466.152717 -466.194836  29.420 -1340.439545 -1347.841014 -1355.544942 -1243.869048
129733  gdb_129734               NC1=C(O)ON=CC1=N       2.37472    1.913380    1.060860   1.7546   73.36 -0.1939 -0.0488  0.1451  1036.1199  0.101416 -469.980807 -469.972901 -469.971957 -470.012924  30.145 -1387.807062 -1395.288224 -1402.992152 -1290.952930
129734  gdb_129735             c1c(=O)c(c(on1)O)N       2.38025    1.918220    1.063470   3.4722   67.64 -0.2107 -0.0596  0.1511  1016.3155  0.089122 -489.878140 -489.870424 -489.869480 -489.910125  29.129 -1335.653534 -1342.365370 -1349.476302 -1245.454135
129735  gdb_129736               NC1=C(O)ON=NC1=N       2.46515    1.542890    0.949500   1.4315   84.35 -0.1710 -0.0926  0.0784  1120.0818  0.085673 -486.037965 -486.028696 -486.027752 -486.071978  33.169 -1275.070050 -1280.806737 -1287.917669 -1185.783050
129736  gdb_129737               NC1=C(OC=N)C=NN1       3.33849    1.135510    0.874190   2.5955   71.05 -0.2132  0.0136  0.2268  1256.7779  0.114211 -450.126832 -450.118393 -450.117448 -450.160786  30.183 -1467.168125 -1475.203378 -1483.499674 -1364.729164
129737  gdb_129738               NC1=C(OC=N)C=NO1       3.40675    1.132540    0.886570   2.1031   67.49 -0.2247 -0.0065  0.2183  1231.9647  0.100895 -469.981645 -469.973448 -469.972504 -470.015554  29.271 -1388.332915 -1395.631472 -1403.335400 -1292.603279
129738  gdb_129739               NC1=C(OC=N)N=NN1       3.44728    1.155020    0.873160   3.6403   68.45 -0.2206 -0.0064  0.2142  1236.4196  0.102200 -466.167486 -466.159204 -466.158259 -466.201349  29.128 -1344.074705 -1351.319296 -1359.022597 -1247.956014
129739  gdb_129740               NC1=C(OC=N)N=NO1       3.20876    1.475080    1.051470   5.2914   64.14 -0.2220 -0.0213  0.2007  1046.6259  0.089357 -486.034352 -486.026823 -486.025879 -486.066615  27.909 -1272.802860 -1279.631413 -1286.742345 -1182.417719
129740  gdb_129741               NC1=C(OC=N)ON=C1       3.31492    1.180450    0.883230   1.5869   69.26 -0.2164 -0.0162  0.2002  1230.5620  0.100983 -469.976802 -469.968497 -469.967553 -470.010784  29.171 -1385.293888 -1392.524675 -1400.228603 -1289.610061
129741  gdb_129742               NC1=C(OC=N)ON=N1       3.55083    1.153200    0.873870   1.6504   67.28 -0.2199 -0.0435  0.1764  1220.2825  0.088089 -486.020384 -486.011954 -486.011010 -486.054904  28.938 -1264.037814 -1270.300982 -1277.411914 -1175.068961
129742  gdb_129743            c1c(c([nH]n1)N)OC=O       3.34118    1.132730    0.875300   3.9854   66.00 -0.2210 -0.0043  0.2167  1229.8743  0.101898 -470.029742 -470.021484 -470.020539 -470.063426  29.230 -1418.514215 -1425.774494 -1433.477795 -1322.643390
129743  gdb_129744               c1c(c(on1)N)OC=O       3.41454    1.129540    0.885030   2.3421   62.67 -0.2324 -0.0178  0.2147  1206.9332  0.088580 -489.884132 -489.876115 -489.875171 -489.917717  28.338 -1339.413568 -1345.936524 -1353.047456 -1250.218184
129744  gdb_129745            C(=O)Oc1c([nH]nn1)N       3.42819    1.151900    0.877870   5.7868   63.22 -0.2318 -0.0112  0.2205  1207.9743  0.089781 -486.069140 -486.061058 -486.060114 -486.102614  28.232 -1294.632643 -1301.114184 -1308.225116 -1205.007415
129745  gdb_129746               C(=O)Oc1c(onn1)N       3.44706    1.148350    0.888410   4.3202   60.42 -0.2413 -0.0396  0.2017  1186.1824  0.075743 -505.929640 -505.921579 -505.920635 -505.963128  28.236 -1219.366076 -1224.972242 -1231.490178 -1136.487197
129746  gdb_129747               c1c(c(on1)OC=O)N       3.28437    1.177670    0.890490   3.5845   63.53 -0.2273 -0.0270  0.2003  1201.4309  0.088618 -489.877630 -489.869519 -489.868575 -489.911396  28.224 -1335.333504 -1341.797475 -1348.908407 -1246.251699
129747  gdb_129748               C(=O)Oc1c(nno1)N       3.51256    1.148710    0.881620   2.2848   60.97 -0.2342 -0.0516  0.1825  1191.3116  0.075865 -505.920267 -505.912121 -505.911177 -505.954287  27.853 -1213.484434 -1219.037261 -1225.555197 -1130.939390
129748  gdb_129749              c1c(c(on1)C2CC2)N       2.98831    1.333040    0.995540   3.8012   77.71 -0.2022 -0.0016  0.2005  1185.6912  0.136963 -417.984054 -417.975701 -417.974757 -418.018362  30.621 -1674.781988 -1684.649567 -1694.132483 -1559.810416
129749  gdb_129750              NC1=C(ON=C1)C1CN1       3.03338    1.344180    0.999610   3.5391   74.24 -0.2102 -0.0138  0.1964  1157.0832  0.125995 -434.023039 -434.014943 -434.013999 -434.056553  29.582 -1550.641255 -1559.780924 -1568.670844 -1441.548815
129750  gdb_129751              NC1=C(ON=C1)C1CO1       3.13292    1.422810    1.042740   3.1372   69.01 -0.2115 -0.0120  0.1995  1092.1384  0.113473 -453.904035 -453.896354 -453.895410 -453.936725  28.563 -1488.236112 -1496.747644 -1505.044568 -1385.364169
129751  gdb_129752              c1c(c(on1)N2CC2)N       2.99422    1.430370    1.048110   2.7861   74.27 -0.2058 -0.0042  0.2016  1121.5069  0.125518 -434.018410 -434.010501 -434.009557 -434.051467  29.476 -1547.736516 -1556.993529 -1565.883449 -1438.357305
129752  gdb_129753               C#Cc1c(c(no1)O)N       3.46994    1.302790    0.948120   3.0276   73.29 -0.2121 -0.0316  0.1805  1133.3319  0.088440 -452.702830 -452.694645 -452.693700 -452.735345  30.704 -1362.320784 -1368.738946 -1375.849251 -1272.709989
129753  gdb_129754             C(=O)c1c(c(no1)O)N       3.43379    1.259640    0.922240   5.6596   67.23 -0.2345 -0.0678  0.1667  1149.9177  0.088663 -489.878681 -489.870622 -489.869678 -489.911273  29.449 -1335.993016 -1342.489617 -1349.600549 -1246.174516
129754  gdb_129755                C1CC1c2c(nno2)N       3.09312    1.319570    1.002860   3.3687   73.76 -0.2442 -0.0301  0.2140  1165.0241  0.124421 -434.032436 -434.024162 -434.023218 -434.066156  30.067 -1556.537957 -1565.565929 -1574.455849 -1447.574784
129755  gdb_129756              NC1=C(ON=N1)C1CN1       3.17951    1.323790    1.003940   3.2422   70.91 -0.2277 -0.0413  0.1863  1137.7201  0.113466 -450.069937 -450.061879 -450.060935 -450.103436  28.924 -1431.466001 -1439.740334 -1448.037258 -1328.741522
129756  gdb_129757              NC1=C(ON=N1)C1CO1       3.20250    1.433230    1.054690   3.9035   65.74 -0.2211 -0.0377  0.1834  1065.9456  0.100980 -469.949967 -469.942355 -469.941411 -469.982573  28.012 -1368.454684 -1376.120334 -1383.824262 -1271.907405
129757  gdb_129758                C1CN1c2c(nno2)N       3.15954    1.402190    1.050120   3.9812   71.02 -0.2139 -0.0308  0.1831  1103.6507  0.112952 -450.063224 -450.055336 -450.054391 -450.096422  28.980 -1427.253533 -1435.634543 -1443.930839 -1324.340174
129758  gdb_129759              NC1=C2C(O)CN2N=C1       2.72511    1.562520    1.042680   3.0689   74.09 -0.1930  0.0247  0.2178  1105.7693  0.126267 -434.030438 -434.022394 -434.021449 -434.063216  29.952 -1555.284194 -1564.456493 -1573.345786 -1445.729908
129759  gdb_129760              NC1=C2C(O)CN2N=N1       2.87976    1.533840    1.050940   5.0739   70.24 -0.2088  0.0076  0.2164  1083.3944  0.114345 -450.071612 -450.063856 -450.062912 -450.103973  28.943 -1432.517078 -1440.980920 -1449.277844 -1329.078495
129760  gdb_129761              NC1=C2C3CC3N2N=C1       3.30136    1.660770    1.249430   2.8618   76.62 -0.1938  0.0041  0.1980   987.6846  0.127174 -396.869310 -396.862288 -396.861344 -396.900590  27.827 -1590.850777 -1600.665017 -1609.554937 -1480.612506
129761  gdb_129762              NC1=C2C3CC3N2N=N1       3.56393    1.605230    1.237200   4.4422   72.80 -0.2068 -0.0117  0.1951   977.9277  0.115114 -412.908645 -412.901801 -412.900857 -412.939802  26.924 -1466.929672 -1475.966429 -1484.263353 -1362.991591
129762  gdb_129763              C1C=Cc2c1n[nH]c2N       3.37070    1.582060    1.086200   2.9634   79.65 -0.1877  0.0090  0.1967  1058.2015  0.127734 -396.952000 -396.944597 -396.943653 -396.983560  28.999 -1642.739496 -1652.314656 -1661.204576 -1532.676927
129763  gdb_129764                 C1C=Cc2c1noc2N       3.47584    1.575670    1.092560   3.5617   76.48 -0.1962 -0.0032  0.1929  1039.4278  0.114907 -416.810130 -416.803122 -416.802178 -416.841264  27.846 -1565.985733 -1574.920206 -1583.217130 -1462.393409
129764  gdb_129765             c1c(c2n(n1)CC=C2)N       3.34528    1.641770    1.110580   2.6232   81.15 -0.1850 -0.0184  0.1666  1040.8662  0.127882 -396.949747 -396.942493 -396.941549 -396.981381  28.079 -1641.325718 -1650.994377 -1659.884297 -1531.309585
129765  gdb_129766                 C1C=Cc2n1nnc2N       3.54432    1.623270    1.123080   4.3066   76.92 -0.1988 -0.0321  0.1668  1017.1294  0.116094 -412.991113 -412.984175 -412.983230 -413.022320  26.967 -1518.679084 -1527.656855 -1535.953152 -1414.772379
129766  gdb_129767            C1C=Cc2c1c([nH]n2)N       3.35511    1.592110    1.089150   3.4385   78.80 -0.1987  0.0003  0.1990  1053.3914  0.127930 -396.952398 -396.945037 -396.944093 -396.983917  28.843 -1642.989244 -1652.590760 -1661.480680 -1532.900948
129767  gdb_129768               C1C=Cc2c1c(on2)N       3.45745    1.586780    1.096080   4.2262   75.16 -0.2101 -0.0199  0.1902  1034.3544  0.115179 -416.810357 -416.803409 -416.802465 -416.841453  27.592 -1566.128177 -1575.100301 -1583.397225 -1462.512008
129768  gdb_129769             c1c(c2n(n1)C=CC2)N       3.32647    1.651060    1.112580   2.8711   79.92 -0.1882 -0.0086  0.1796  1037.3906  0.127723 -396.948859 -396.941653 -396.940709 -396.980372  28.156 -1640.768490 -1650.467269 -1659.357189 -1530.676429
129769  gdb_129770               C1C=Cn2c1c(nn2)N       3.52878    1.630570    1.124900   4.5783   75.33 -0.2051 -0.0279  0.1772  1014.0270  0.115893 -412.989317 -412.982403 -412.981459 -413.020486  27.010 -1517.552078 -1526.544909 -1534.841833 -1413.621527
129770  gdb_129771             C1Cc2c(n[nH]c2N)C1       3.13763    1.511090    1.047240   3.1121   79.20 -0.1981  0.0352  0.2332  1125.8549  0.151758 -398.157718 -398.149853 -398.148908 -398.189903  30.421 -1771.486772 -1782.549129 -1792.624413 -1648.445435
129771  gdb_129772                C1Cc2c(noc2N)C1       3.22676    1.505480    1.053880   3.8968   75.85 -0.2072  0.0144  0.2216  1106.4187  0.138891 -418.016393 -418.008913 -418.007969 -418.048163  29.305 -1695.075001 -1705.490396 -1714.973312 -1578.510812
129772  gdb_129773              c1c(c2n(n1)CCC2)N       3.12231    1.566140    1.070380   3.0443   79.56 -0.1867  0.0360  0.2226  1107.5165  0.152027 -398.156385 -398.148632 -398.147688 -398.188714  29.506 -1770.650303 -1781.782940 -1791.858852 -1647.699327
129773  gdb_129774                C1Cc2c(nnn2C1)N       3.29372    1.547060    1.081780   4.7637   75.36 -0.2029  0.0138  0.2168  1084.3633  0.140309 -414.198143 -414.190718 -414.189774 -414.230016  28.381 -1648.249652 -1658.698932 -1668.181848 -1531.389906
129774  gdb_129775              C1Cn2c1c(c(n2)O)N       3.13626    1.525170    1.054250   1.5988   73.82 -0.1876  0.0225  0.2101  1091.0096  0.126444 -434.042180 -434.034174 -434.033230 -434.074679  30.022 -1562.652405 -1571.848549 -1580.738469 -1452.923043
129775  gdb_129776             C1CNc2c1c([nH]n2)N       3.23854    1.534540    1.064260   3.3774   76.10 -0.1844  0.0436  0.2280  1091.1190  0.140345 -414.199131 -414.191300 -414.190355 -414.231164  30.157 -1648.869631 -1659.064143 -1668.546431 -1532.110287
129776  gdb_129777                C1CNc2c1c(on2)N       3.33441    1.528710    1.069420   4.4099   72.62 -0.2055  0.0298  0.2353  1072.7668  0.127712 -434.059702 -434.052332 -434.051388 -434.091291  28.841 -1573.647617 -1583.242858 -1592.132778 -1463.347223
129777  gdb_129778             C1COc2c1c([nH]n2)N       3.30659    1.542760    1.070340   4.5742   71.77 -0.2005  0.0367  0.2372  1069.5453  0.127794 -434.075213 -434.067530 -434.066586 -434.107340  29.026 -1583.380910 -1592.779739 -1601.669659 -1473.418115
129778  gdb_129779                C1COc2c1c(on2)N       3.39873    1.537320    1.075050   5.4603   68.30 -0.2145  0.0217  0.2362  1052.0014  0.115054 -453.933909 -453.926581 -453.925636 -453.965894  27.726 -1506.982316 -1515.715359 -1524.011656 -1403.667980
129779  gdb_129780                C1c2c(noc2N)CN1       3.31466    1.501050    1.057070   3.4578   71.71 -0.2127  0.0108  0.2236  1080.9587  0.127771 -434.048310 -434.040894 -434.039950 -434.080097  28.617 -1566.499035 -1576.065410 -1584.955330 -1456.322887
129780  gdb_129781             C1c2c(n[nH]c2N)CO1       3.28313    1.511780    1.050710   4.0395   71.96 -0.2091  0.0264  0.2355  1080.1700  0.127292 -434.068968 -434.061016 -434.060072 -434.102527  28.945 -1579.462116 -1588.692146 -1597.582066 -1470.397914
129781  gdb_129782                C1c2c(noc2N)CO1       3.38517    1.504790    1.057450   3.6167   68.71 -0.2192  0.0040  0.2232  1060.8849  0.114557 -453.925906 -453.918473 -453.917529 -453.958058  27.797 -1501.960362 -1510.627516 -1518.924440 -1398.750819
129782  gdb_129783        c1[nH]c2c(n1)c([nH]n2)N       3.48772    1.682230    1.137630   1.0422   70.82 -0.1886  0.0086  0.1973   982.2840  0.105571 -429.068326 -429.061217 -429.060273 -429.099606  27.358 -1418.526765 -1426.508052 -1434.211980 -1321.043242
129783  gdb_129784           c1[nH]c2c(n1)c(on2)N       3.58811    1.678290    1.144480   1.9379   67.98 -0.1971 -0.0101  0.1870   963.6918  0.092516 -448.923767 -448.917047 -448.916103 -448.954605  26.326 -1340.085630 -1347.422465 -1354.533397 -1249.062312
129784  gdb_129785             c1nc2c([nH]nc2o1)N       3.57297    1.682320    1.146110   3.1732   66.43 -0.2066 -0.0075  0.1991   962.1293  0.093174 -448.936557 -448.929790 -448.928846 -448.967599  25.874 -1348.111470 -1355.418812 -1362.529744 -1257.216164
129785  gdb_129786                c1nc2c(onc2o1)N       3.67606    1.677820    1.152930   3.3078   63.75 -0.2166 -0.0260  0.1906   943.9774  0.080016 -468.790559 -468.784146 -468.783202 -468.821224  24.896 -1268.767350 -1275.408277 -1281.926213 -1184.373037
129786  gdb_129787        c1c2c(c([nH]1)N)nn[nH]2       3.47327    1.637370    1.119370   3.9739   71.48 -0.1930 -0.0160  0.1771   994.7631  0.104456 -429.038110 -429.030743 -429.029799 -429.070812  27.569 -1399.565953 -1407.385343 -1415.089271 -1302.974748
129787  gdb_129788          c12c([nH]nc1[nH]nn2)N       3.54462    1.680520    1.141850   3.9340   67.73 -0.2049 -0.0229  0.1821   962.1490  0.093217 -445.080586 -445.073673 -445.072729 -445.111678  26.529 -1277.615854 -1284.830953 -1291.941885 -1186.391733
129788  gdb_129789           c1c2c(c([nH]1)N)nno2       3.45608    1.653800    1.121930   5.7458   69.38 -0.1973 -0.0387  0.1587   977.2138  0.091058 -448.899406 -448.892252 -448.891307 -448.930846  27.289 -1324.798883 -1331.863380 -1338.973684 -1234.153326
129789  gdb_129790              c1c2c(c(o1)N)nno2       3.57549    1.650750    1.130320   4.7585   66.64 -0.2030 -0.0533  0.1497   956.3961  0.078162 -468.765923 -468.759045 -468.758101 -468.796915  26.484 -1253.308038 -1259.657174 -1266.175110 -1169.118920
129790  gdb_129791             c12c([nH]nc1onn2)N       3.52460    1.685760    1.141660   6.7223   64.85 -0.2262 -0.0490  0.1772   948.5437  0.079473 -464.941123 -464.934178 -464.933234 -464.972228  26.330 -1202.372505 -1208.678970 -1215.196906 -1117.894106
129791  gdb_129792                c12c(onc1onn2)N       3.54088    1.681420    1.140470   6.2194   62.94 -0.2420 -0.0691  0.1729   935.6142  0.065586 -484.795795 -484.788759 -484.787815 -484.827124  26.015 -1123.448815 -1128.809625 -1134.734565 -1045.848543
129792  gdb_129793          c1[nH]c2c([nH]nc2n1)N       3.57442    1.635250    1.128770   6.2758   69.88 -0.2106 -0.0003  0.2103   990.5980  0.105544 -429.062919 -429.055826 -429.054882 -429.094309  27.101 -1415.133824 -1423.125151 -1430.829079 -1317.719327
129793  gdb_129794             c1[nH]c2c(onc2n1)N       3.66535    1.645260    1.137570   6.9627   67.54 -0.2031 -0.0205  0.1825   969.1568  0.092203 -448.916114 -448.909152 -448.908208 -448.947357  26.402 -1335.283304 -1342.468282 -1349.579214 -1244.514127
129794  gdb_129795               C1CNc2c1n[nH]c2N       3.15237    1.563430    1.070970   2.2230   75.78 -0.1833  0.0352  0.2185  1088.2600  0.140405 -414.191134 -414.183348 -414.182404 -414.223197  29.915 -1643.851442 -1654.074191 -1663.557107 -1527.110922
129795  gdb_129796                  C1CNc2c1noc2N       3.25097    1.552310    1.076000   3.2504   72.65 -0.1936  0.0121  0.2057  1070.5136  0.127558 -434.049215 -434.041861 -434.040916 -434.080863  28.687 -1567.066931 -1576.672211 -1585.561503 -1456.803559
129796  gdb_129797              c1c(c2n(n1)CCN2)N       3.14484    1.616800    1.092080   2.6162   75.93 -0.1809  0.0378  0.2187  1072.7440  0.140583 -414.191317 -414.183629 -414.182685 -414.223664  28.977 -1643.966276 -1654.250521 -1663.733437 -1527.403969
129797  gdb_129798              C1Cn2c(c(nn2)N)N1       3.32615    1.592500    1.101460   4.6876   71.95 -0.1942  0.0144  0.2087  1051.0243  0.128689 -430.231766 -430.224356 -430.223412 -430.263729  27.957 -1520.744216 -1530.313728 -1539.203648 -1410.318320
129798  gdb_129799        c1c2c(c([nH]1)N)[nH]nn2       3.53960    1.607160    1.111910   5.1938   71.46 -0.1933 -0.0158  0.1775   999.5255  0.104725 -429.035925 -429.028864 -429.027920 -429.067100  27.501 -1398.194846 -1406.206253 -1413.910181 -1300.645434
129799  gdb_129800           c1nc2c(o1)c([nH]n2)N       3.56845    1.671140    1.145110   4.2318   65.33 -0.2346 -0.0182  0.2163   965.7921  0.093168 -448.931316 -448.924462 -448.923518 -448.963419  25.403 -1344.822696 -1352.075445 -1359.186377 -1254.593176
129800  gdb_129801              c1nc2c(o1)c(on2)N       3.65807    1.682260    1.153540   5.1001   63.21 -0.2203 -0.0369  0.1835   944.3115  0.080097 -468.783734 -468.777290 -468.776346 -468.814498  24.752 -1264.484601 -1271.106076 -1277.624012 -1180.152411
129801  gdb_129802               C1COc2c1n[nH]c2N       3.19972    1.575730    1.078110   1.5809   71.52 -0.1983  0.0262  0.2245  1068.9453  0.127592 -434.067211 -434.059415 -434.058470 -434.099933  28.878 -1578.359583 -1587.687504 -1596.576796 -1468.770156
129802  gdb_129803                  C1COc2c1noc2N       3.28720    1.578260    1.085910   2.9985   69.22 -0.1946  0.0073  0.2019  1047.3920  0.114622 -453.922463 -453.915086 -453.914142 -453.954321  27.998 -1499.799848 -1508.502143 -1516.799067 -1396.405818
129803  gdb_129804              c1c(c2n(n1)CCO2)N       3.16033    1.650190    1.105920   3.1560   71.93 -0.1884  0.0344  0.2228  1047.6837  0.127765 -434.065260 -434.057591 -434.056647 -434.097917  28.113 -1577.135312 -1586.542927 -1595.432847 -1467.505098
129804  gdb_129805                  C1COc2n1nnc2N       3.35557    1.622010    1.114830   4.4574   68.29 -0.1981  0.0096  0.2077  1026.7494  0.115854 -450.103946 -450.096609 -450.095665 -450.135926  27.131 -1452.806954 -1461.533722 -1469.830646 -1349.129290
129805  gdb_129806             C1Oc2c([nH]nc2O1)N       3.37930    1.612820    1.106320   3.2240   64.92 -0.2010  0.0262  0.2272  1010.0075  0.103683 -469.981833 -469.974490 -469.973546 -470.013594  27.499 -1388.450886 -1396.285336 -1403.989264 -1291.373361
129806  gdb_129807                C1Oc2c(onc2O1)N       3.47724    1.605940    1.110350   3.9387   61.57 -0.2079  0.0154  0.2233   992.9846  0.090642 -489.837812 -489.830671 -489.829726 -489.869502  26.513 -1310.347351 -1317.420005 -1324.530309 -1219.962837
129807  gdb_129808           c1c2c(c([nH]1)N)onn2       3.50622    1.635530    1.121980   4.7737   68.22 -0.2136 -0.0443  0.1694   978.9088  0.091370 -448.898057 -448.891080 -448.890136 -448.929245  26.845 -1323.952374 -1331.127939 -1338.238871 -1233.148684
129808  gdb_129809              c1c2c(c(o1)N)onn2       3.61814    1.642570    1.133750   3.0199   65.32 -0.2104 -0.0664  0.1440   955.7052  0.078125 -468.757609 -468.750603 -468.749658 -468.789394  25.992 -1248.090928 -1254.359743 -1260.877052 -1164.399425
129809  gdb_129810             c12c([nH]nc1nno2)N       3.60781    1.646920    1.137640   4.6128   64.13 -0.2441 -0.0649  0.1792   954.0256  0.079428 -464.934722 -464.927705 -464.926761 -464.966311  25.815 -1198.355820 -1204.617105 -1211.135041 -1114.181135
129810  gdb_129811                c12c(onc1nno2)N       3.70851    1.666080    1.150670   4.8827   61.76 -0.2312 -0.0840  0.1472   929.6429  0.066324 -484.780163 -484.773562 -484.772618 -484.811023  25.064 -1113.639595 -1119.273371 -1125.198311 -1035.745020
129811  gdb_129812             NC1=CC(=N)C(N)=NN1       3.19267    1.393620    0.973710   4.2216   80.18 -0.1866 -0.0105  0.1761  1152.7284  0.127529 -430.259727 -430.251540 -430.250596 -430.291972  32.193 -1538.289995 -1547.371933 -1556.261853 -1428.041057
129812  gdb_129813             NC1=CC(=N)C(N)=NO1       3.30434    1.409070    0.989200   3.1266   75.95 -0.2090 -0.0212  0.1878  1122.5499  0.113899 -450.120870 -450.112771 -450.111827 -450.153077  31.586 -1463.426917 -1471.675522 -1479.972446 -1359.891697
129813  gdb_129814             NC1=CC(=N)C(O)=NN1       3.22637    1.398020    0.977320   5.0204   75.68 -0.1939 -0.0160  0.1779  1129.1617  0.115387 -450.140635 -450.132776 -450.131832 -450.172659  30.738 -1475.829632 -1484.228840 -1492.525764 -1372.179578
129814  gdb_129815               NC1=CC(=N)NN=C1O       3.18381    1.418430    0.981870   3.6088   75.37 -0.1884 -0.0304  0.1580  1123.5309  0.114826 -450.146227 -450.138305 -450.137361 -450.178275  31.222 -1479.338662 -1487.698337 -1495.995261 -1375.703668
129815  gdb_129816               NC1=CC(=N)ON=C1N       3.16512    1.429780    0.988520   5.4650   76.03 -0.2094 -0.0469  0.1625  1123.4499  0.114450 -450.115604 -450.107770 -450.106826 -450.147710  30.696 -1460.122454 -1468.537350 -1476.834274 -1356.523856
129816  gdb_129817               NC1=CC(=N)ON=C1O       3.19051    1.438940    0.992180   4.8594   71.90 -0.2112 -0.0484  0.1628  1100.0005  0.101484 -469.996637 -469.988855 -469.987911 -470.028719  30.227 -1397.740529 -1405.299503 -1413.003431 -1300.864435
129817  gdb_129818             c1c(n[nH]c1N)C2CC2       4.36997    0.996940    0.868910   3.0718   80.18 -0.2011  0.0413  0.2423  1343.5512  0.149901 -398.136097 -398.127656 -398.126712 -398.169448  32.014 -1757.919400 -1768.620311 -1778.696223 -1635.609739
129818  gdb_129819              NC1=CC(=NN1)C1CN1       5.74034    0.940560    0.858820   4.8888   76.74 -0.2061  0.0265  0.2327  1332.1946  0.139056 -414.178118 -414.169863 -414.168919 -414.211410  30.803 -1635.683785 -1645.612232 -1655.095148 -1519.714474
129819  gdb_129820              NC1=CC(=NN1)C1CO1       5.69445    0.937480    0.849800   3.8703   72.84 -0.2109  0.0217  0.2326  1324.0587  0.126033 -434.055552 -434.047360 -434.046416 -434.089099  30.082 -1571.043455 -1580.122883 -1589.012803 -1461.971723
129820  gdb_129821             c1c([nH]nc1N2CC2)N       5.26212    1.009840    0.887200   2.7702   77.07 -0.1969  0.0436  0.2405  1293.2933  0.138126 -414.171539 -414.163206 -414.162262 -414.204787  31.126 -1631.555403 -1641.434905 -1650.917821 -1515.558482
129821  gdb_129822                c1c(noc1N)C2CC2       4.54247    0.999520    0.876710   3.5829   76.83 -0.2130  0.0192  0.2323  1318.6992  0.137049 -417.995355 -417.987282 -417.986338 -418.028261  30.860 -1681.873467 -1691.916749 -1701.399665 -1566.022128
129822  gdb_129823              NC1=CC(=NO1)C1CN1       5.84859    0.950150    0.868520   4.2077   73.56 -0.2203  0.0050  0.2253  1305.6453  0.126106 -434.035585 -434.027681 -434.026737 -434.068469  29.697 -1558.513983 -1567.774133 -1576.664053 -1449.026213
129823  gdb_129824              NC1=CC(=NO1)C1CO1       4.70100    1.008820    0.879820   3.7966   69.46 -0.2204  0.0044  0.2248  1268.4744  0.113022 -453.914985 -453.907162 -453.906218 -453.947753  29.102 -1495.107336 -1503.529762 -1511.826686 -1392.284339
129824  gdb_129825                c1c(onc1N2CC2)N       5.39765    1.017260    0.894940   2.9299   73.98 -0.2130  0.0231  0.2361  1269.2052  0.125413 -434.030641 -434.022749 -434.021804 -434.063344  29.813 -1555.411578 -1564.679259 -1573.568551 -1445.810229
129825  gdb_129826            c1c(=O)c(n[nH]c1N)N       3.29727    1.396240    0.982650   5.0263   74.41 -0.1998 -0.0133  0.1865  1124.8445  0.115103 -450.167608 -450.159515 -450.158570 -450.199721  31.525 -1492.755432 -1501.007803 -1509.304100 -1389.161226
129826  gdb_129827               c1c(=O)c(noc1N)N       3.31842    1.417230    0.994120   3.1400   70.40 -0.2279 -0.0325  0.1954  1100.3181  0.101442 -470.018894 -470.010860 -470.009916 -470.051071  30.847 -1411.706997 -1419.107838 -1426.811766 -1314.890516
129827  gdb_129828            c1c(=O)c(n[nH]c1N)O       3.21751    1.404380    0.979050   6.7883   69.86 -0.2148 -0.0226  0.1921  1110.3959  0.102838 -470.036790 -470.028999 -470.028055 -470.068830  29.960 -1422.936898 -1430.490224 -1438.194152 -1326.034449
129828  gdb_129829               c1c(=O)c(noc1N)O       3.23820    1.427340    0.991230   4.9523   66.17 -0.2367 -0.0426  0.1941  1085.4594  0.089333 -489.886807 -489.879172 -489.878228 -489.918806  29.097 -1341.092155 -1347.854819 -1354.965751 -1250.901541
129829  gdb_129830            c1c(c(n[nH]c1=O)N)N       3.19780    1.407290    0.980450   5.2516   73.71 -0.2098 -0.0367  0.1731  1123.0428  0.116015 -450.173927 -450.166257 -450.165312 -450.205753  30.242 -1496.720662 -1505.238469 -1513.534765 -1392.946361
129830  gdb_129831            c1c(c(n[nH]c1=O)O)N       3.21892    1.416590    0.984130   4.8098   69.37 -0.2147 -0.0381  0.1766  1099.3227  0.102966 -470.055473 -470.047814 -470.046869 -470.087296  29.917 -1434.660649 -1442.296806 -1450.000107 -1337.622030
129831  gdb_129832               c1c(c(noc1=O)N)N       3.19037    1.427600    0.989600   7.3310   69.81 -0.2351 -0.0571  0.1780  1101.6081  0.102353 -470.019276 -470.011640 -470.010696 -470.051202  29.659 -1411.946706 -1419.597295 -1427.301223 -1314.972720
129832  gdb_129833               c1c(c(noc1=O)O)N       3.21995    1.437080    0.993850   6.7966   65.73 -0.2375 -0.0575  0.1801  1077.5133  0.089244 -489.900991 -489.893290 -489.892345 -489.933014  29.354 -1349.992742 -1356.713991 -1363.824296 -1259.817189
129833  gdb_129834              C#CCc1cc([nH]n1)N       3.97996    0.965370    0.812510   3.3665   77.18 -0.2081  0.0333  0.2414  1369.3537  0.124787 -396.913869 -396.905033 -396.904089 -396.948090  32.568 -1618.811950 -1627.487890 -1636.377810 -1510.419183
129834  gdb_129835                 C#CCc1cc(on1)N       4.16125    0.962530    0.819750   3.4782   73.97 -0.2188  0.0104  0.2292  1346.0302  0.111898 -416.771999 -416.763536 -416.762592 -416.805668  31.431 -1542.058187 -1550.079634 -1558.376558 -1440.056599
129835  gdb_129836              c1c(n[nH]c1N)CC#N       4.07047    0.958010    0.817200   5.1546   72.42 -0.2198  0.0186  0.2384  1339.7860  0.114642 -413.023215 -413.014803 -413.013858 -413.057176  30.379 -1538.823378 -1546.876201 -1555.172497 -1436.644832
129836  gdb_129837                 c1c(noc1N)CC#N       4.24135    0.959670    0.821410   3.9386   69.22 -0.2311 -0.0054  0.2257  1316.8558  0.101631 -432.879702 -432.871624 -432.870680 -432.913170  29.338 -1461.038617 -1468.412476 -1476.116404 -1365.288274
129837  gdb_129838              c1c(n[nH]c1N)CC=O       4.26117    0.879820    0.775910   4.6628   73.45 -0.2145 -0.0167  0.1979  1420.3690  0.124839 -434.094460 -434.085664 -434.084720 -434.129272  31.291 -1595.458575 -1604.158988 -1613.048908 -1487.180642
129838  gdb_129839                 c1c(noc1N)CC=O       6.70449    0.800030    0.726640   5.9215   69.86 -0.2260 -0.0187  0.2073  1463.9206  0.111677 -453.950340 -453.941824 -453.940880 -453.984783  30.365 -1517.292917 -1525.280479 -1533.577403 -1415.520997
129839  gdb_129840               c1c(n[nH]c1N)CCO       6.60904    0.729650    0.663920   3.2659   75.51 -0.2046  0.0408  0.2453  1637.0224  0.148728 -435.278976 -435.269495 -435.268551 -435.314304  33.937 -1710.901406 -1720.949080 -1731.024992 -1589.576306
129840  gdb_129841                  c1c(noc1N)CCO       6.82781    0.734060    0.668670   2.7329   72.36 -0.2154  0.0191  0.2345  1610.8230  0.135678 -455.138315 -455.129129 -455.128185 -455.174144  32.866 -1634.906301 -1644.250538 -1653.733454 -1520.633147
129841  gdb_129842              c1c([nH]nc1NC=N)N       3.87551    1.065590    0.837160   1.4851   76.58 -0.1916  0.0235  0.2151  1310.2147  0.127270 -430.267960 -430.259428 -430.258484 -430.301279  31.579 -1543.456277 -1552.321724 -1561.211644 -1433.881283
129842  gdb_129843                 c1c(onc1NC=N)N       4.02969    1.064960    0.842980   1.8055   72.87 -0.2081  0.0046  0.2126  1287.1256  0.114461 -450.126059 -450.117929 -450.116984 -450.159007  30.293 -1466.683061 -1474.912214 -1483.208510 -1363.612825
129843  gdb_129844              c1c([nH]nc1NC=O)N       3.90556    1.071210    0.841940   3.2956   71.73 -0.2060  0.0103  0.2163  1280.5987  0.115024 -450.170856 -450.162578 -450.161634 -450.203966  30.326 -1494.793581 -1502.929863 -1511.226787 -1391.825002
129844  gdb_129845                 c1c(onc1NC=O)N       4.06007    1.071060    0.848090   1.5304   68.14 -0.2194 -0.0091  0.2103  1257.2948  0.102118 -470.027951 -470.020047 -470.019103 -470.060702  29.120 -1417.390346 -1424.872764 -1432.576692 -1320.934055
129845  gdb_129846               c1c(n(nc1O)C=O)N       2.51122    1.491030    0.937510   4.7744   69.27 -0.2269 -0.0327  0.1941  1149.5405  0.102085 -470.039020 -470.031112 -470.030167 -470.071435  29.539 -1424.336243 -1431.816151 -1439.519451 -1327.669109
129846  gdb_129847               NC1=CC(O)=NNC1=N       3.25566    1.400920    0.979620   0.4970   75.30 -0.1878 -0.0213  0.1664  1121.9651  0.115031 -450.155924 -450.147999 -450.147055 -450.188008  31.010 -1485.423617 -1493.781409 -1502.078333 -1381.811214
129847  gdb_129848            c1c(c(=O)[nH]nc1O)N       3.27351    1.406230    0.983850   2.0695   69.76 -0.2067 -0.0314  0.1752  1099.7561  0.103258 -470.062210 -470.054566 -470.053621 -470.094056  29.614 -1438.888177 -1446.533747 -1454.237047 -1341.863991
129848  gdb_129849               NC1=CC(O)=NOC1=N       3.21736    1.430830    0.990460   2.7930   71.66 -0.2129 -0.0424  0.1705  1099.2805  0.101433 -470.005272 -469.997316 -469.996371 -470.037743  30.172 -1403.159070 -1410.608857 -1418.312157 -1306.527076
129849  gdb_129850               c1c(c(=O)onc1O)N       3.25902    1.431180    0.994510   4.5170   66.20 -0.2298 -0.0552  0.1746  1078.4268  0.089238 -489.905257 -489.897435 -489.896491 -489.937680  29.168 -1352.669696 -1359.315016 -1366.425948 -1262.745146
129850  gdb_129851               NC1=CC(OC=N)=NN1       7.18225    0.835370    0.751770   5.5468   72.57 -0.2150  0.0135  0.2285  1430.9439  0.113969 -450.136309 -450.127749 -450.126805 -450.170125  30.625 -1473.115028 -1481.074352 -1489.371276 -1370.589470
129851  gdb_129852               NC1=CC(OC=N)=NO1       7.43505    0.842170    0.758750   3.8425   69.48 -0.2282 -0.0047  0.2235  1403.8930  0.101077 -469.993231 -469.985065 -469.984120 -470.026685  29.378 -1395.603234 -1402.921244 -1410.624544 -1299.588082
129852  gdb_129853              c1c([nH]nc1OC=O)N       7.03419    0.831670    0.754670   6.9233   67.07 -0.2231  0.0016  0.2247  1401.4128  0.101703 -470.038249 -470.029951 -470.029007 -470.071616  29.588 -1423.852434 -1431.087613 -1438.791541 -1327.782689
129853  gdb_129854                 c1c(onc1OC=O)N       7.33893    0.837210    0.759840   5.8393   64.12 -0.2354 -0.0171  0.2183  1376.6367  0.088705 -489.894023 -489.886071 -489.885127 -489.927076  28.441 -1345.620259 -1352.184004 -1359.294936 -1256.091040
129854  gdb_129855          c1c2c(cn[nH]2)[nH]c1N       5.36094    1.249810    1.016240   3.8944   75.85 -0.1793  0.0248  0.2041  1094.9056  0.117113 -413.012410 -413.005159 -413.004215 -413.043658  28.551 -1532.043143 -1540.824504 -1549.121428 -1428.162166
129855  gdb_129856             c1c2c(cno2)[nH]c1N       5.37862    1.261420    1.024330   5.8108   72.77 -0.1936 -0.0005  0.1931  1073.4984  0.104032 -432.864110 -432.857117 -432.856173 -432.895241  27.315 -1451.254497 -1459.309203 -1467.013131 -1354.037665
129856  gdb_129857          c1c2c([nH]c1N)nn[nH]2       5.42114    1.279930    1.037890   5.4112   72.49 -0.1908  0.0043  0.1951  1060.0539  0.104897 -429.049815 -429.042766 -429.041822 -429.080913  27.573 -1406.910946 -1414.929884 -1422.633812 -1309.313216
129857  gdb_129858             c1c2c([nH]c1N)nno2       5.34564    1.292980    1.043360   6.6939   70.46 -0.2047 -0.0269  0.1778  1040.6785  0.091096 -448.907555 -448.900485 -448.899540 -448.938698  27.271 -1329.912454 -1337.029661 -1344.139966 -1239.080526
129858  gdb_129859               c1c2cnoc2[nH]c1N       5.37201    1.261240    1.025000   4.6889   70.88 -0.1957  0.0079  0.2035  1074.9071  0.103813 -432.862118 -432.855063 -432.854119 -432.893374  27.355 -1450.004499 -1458.020299 -1465.724227 -1352.866106
129859  gdb_129860             NC1=CC2=C(N1)ON=N2       3.29169    1.273440    0.919960   5.5005   77.76 -0.1822 -0.0573  0.1249  1156.4323  0.089983 -448.946584 -448.938629 -448.937685 -448.979031  29.472 -1354.403503 -1360.965365 -1368.076297 -1264.389847
129860  gdb_129861            c1c2cn[nH]c2[nH]c1N       5.35331    1.247770    1.015660   3.9921   74.65 -0.1807  0.0345  0.2152  1096.8499  0.116767 -413.007224 -412.999858 -412.998914 -413.038653  28.653 -1528.788882 -1537.498079 -1545.795003 -1425.021483
129861  gdb_129862               c1c2cn[nH]c2oc1N       5.40019    1.276220    1.038050   2.7404   70.25 -0.2090  0.0131  0.2221  1066.8428  0.104197 -432.878573 -432.871515 -432.870570 -432.910014  27.062 -1460.330160 -1468.344077 -1476.047378 -1363.307856
129862  gdb_129863          c1c2c([nH]c1N)[nH]nn2       5.41436    1.272470    1.034000   6.1000   71.33 -0.1929  0.0096  0.2025  1064.2675  0.104524 -429.040958 -429.033823 -429.032878 -429.072194  27.680 -1401.353099 -1409.318071 -1417.021371 -1303.841965
129863  gdb_129864             c1c2c(cn[nH]2)oc1N       5.42112    1.284990    1.039900   3.9544   71.98 -0.1857  0.0168  0.2024  1061.1866  0.104688 -432.882796 -432.875877 -432.874933 -432.913850  27.091 -1462.980130 -1471.081271 -1478.785199 -1365.714980
129864  gdb_129865                c1c2c(cno2)oc1N       5.43234    1.295940    1.047340   5.1731   69.18 -0.2008 -0.0098  0.1909  1040.7121  0.091476 -452.732651 -452.725977 -452.725033 -452.763567  25.972 -1381.033730 -1388.400058 -1395.510990 -1290.419548
129865  gdb_129866                c1c2c(nno2)oc1N       5.33517    1.331560    1.066460   6.4148   67.28 -0.2135 -0.0378  0.1757  1009.1497  0.078247 -468.775998 -468.769086 -468.768142 -468.807086  26.225 -1259.630191 -1265.957992 -1272.475928 -1175.501315
129866  gdb_129867                  c1c2cnoc2oc1N       5.41694    1.291360    1.048700   3.4370   66.59 -0.2260 -0.0092  0.2168  1044.6662  0.091107 -452.730617 -452.723830 -452.722886 -452.761895  25.867 -1379.757377 -1387.052796 -1394.163728 -1289.370353
129867  gdb_129868             NC1=CC2=C(ON=N2)O1       3.41414    1.285980    0.934950   5.1586   73.86 -0.1921 -0.0688  0.1234  1127.5351  0.077424 -468.823050 -468.815355 -468.814411 -468.855321  28.226 -1289.155745 -1294.992206 -1301.510142 -1205.769211
129868  gdb_129869                c1cnn(c1N)C2CC2       2.95505    1.507780    1.062480   3.2544   78.78 -0.1983  0.0411  0.2393  1126.6448  0.149942 -398.129581 -398.121432 -398.120488 -398.162766  31.116 -1753.830552 -1764.714695 -1774.790607 -1631.416723
129869  gdb_129870                 C#CCn1c(ccn1)N       3.15276    1.323220    1.042840   3.0851   76.90 -0.2039  0.0246  0.2285  1135.2690  0.125234 -396.906426 -396.898011 -396.897066 -396.939710  31.455 -1614.141401 -1623.081521 -1631.970814 -1505.160658
129870  gdb_129871                 c1cnn(c1N)CC#N       3.16669    1.334590    1.046750   2.7550   72.03 -0.2206  0.0051  0.2257  1107.5717  0.114743 -413.011662 -413.003535 -413.002591 -413.045006  29.476 -1531.573766 -1539.805430 -1548.102354 -1429.008048
129871  gdb_129872                 c1cnn(c1N)CC=O       3.01632    1.427570    1.104290   2.1378   72.30 -0.2071 -0.0427  0.1644  1085.1298  0.125347 -434.088526 -434.080361 -434.079417 -434.121588  30.013 -1591.734937 -1600.831307 -1609.721227 -1482.358863
129872  gdb_129873                  c1cnn(c1N)CCO       2.97584    1.324570    0.998230   3.0205   75.15 -0.1938  0.0430  0.2368  1184.2723  0.149056 -435.276697 -435.267656 -435.266711 -435.311058  33.005 -1709.471313 -1719.795091 -1729.870376 -1587.539412
129873  gdb_129874               c1c(c(nn1C=O)N)N       3.70140    1.153740    0.882040   5.5960   76.24 -0.2109 -0.0258  0.1851  1233.6972  0.114417 -450.157092 -450.148853 -450.147909 -450.189793  30.768 -1486.156548 -1494.317302 -1502.614226 -1382.931317
129874  gdb_129875               c1c(c(nn1C=O)O)N       3.72384    1.159260    0.884910   4.6010   71.59 -0.2138 -0.0314  0.1824  1210.4712  0.101860 -470.035917 -470.027885 -470.026941 -470.068450  29.824 -1422.389083 -1429.791179 -1437.495107 -1325.795995
129875  gdb_129876                 C#CCn1cc(cn1)N       3.88299    1.013020    0.834890   2.3580   78.19 -0.1950  0.0229  0.2180  1335.9791  0.124825 -396.899563 -396.890876 -396.889932 -396.933774  31.779 -1609.834806 -1618.604245 -1627.494165 -1501.435764
129876  gdb_129877                 C#CCn1cc(nn1)N       4.22758    0.993150    0.849460   3.8799   74.29 -0.2112  0.0008  0.2120  1310.5973  0.112976 -412.943042 -412.934637 -412.933693 -412.976834  30.692 -1488.514099 -1496.571314 -1504.868238 -1386.229504
129877  gdb_129878               c1c(cn(n1)CC#N)N       4.02667    0.981000    0.859540   2.8414   73.57 -0.2089  0.0023  0.2112  1304.8137  0.114430 -413.004856 -412.996524 -412.995580 -413.039162  29.807 -1527.302940 -1535.405964 -1543.702888 -1425.340885
129878  gdb_129879                 c1c(nnn1CC#N)N       4.32056    0.983940    0.856600   2.4848   69.76 -0.2239 -0.0175  0.2064  1281.8684  0.102475 -429.046849 -429.038797 -429.037852 -429.080436  28.771 -1405.049754 -1412.439300 -1420.142601 -1309.013894
129879  gdb_129880               c1c(cn(n1)CC=O)N       4.58560    0.866180    0.784660   2.6601   73.84 -0.2029 -0.0358  0.1671  1416.4276  0.124484 -434.080508 -434.071774 -434.070830 -434.115418  30.844 -1586.703570 -1595.442888 -1604.332808 -1478.487133
129880  gdb_129881                 c1c(nnn1CC=O)N       4.87313    0.870690    0.786500   3.1455   70.09 -0.2187 -0.0466  0.1721  1390.8312  0.112598 -450.123209 -450.114766 -450.113822 -450.157566  29.773 -1464.894660 -1472.927403 -1481.224327 -1362.708585
129881  gdb_129882                c1c(cn(n1)CCO)N       5.17743    0.776680    0.721420   1.3637   76.15 -0.1934  0.0259  0.2193  1557.9239  0.149036 -435.269207 -435.259974 -435.259030 -435.304171  33.153 -1704.771271 -1714.974567 -1725.050479 -1583.217757
129882  gdb_129883                  c1c(nnn1CCO)N       5.35718    0.783940    0.729000   2.6516   72.25 -0.2096  0.0037  0.2133  1525.9997  0.137162 -451.312829 -451.303866 -451.302922 -451.347511  32.065 -1583.540297 -1593.023840 -1602.506756 -1468.187200
129883  gdb_129884              c1c(cn(n1)C2CC2)N       4.26916    1.041890    0.898850   2.5569   81.02 -0.1897  0.0283  0.2180  1309.3084  0.149563 -398.121869 -398.113531 -398.112587 -398.155737  31.429 -1748.991202 -1759.756747 -1769.832659 -1627.005963
129884  gdb_129885                c1c(nnn1C2CC2)N       4.61648    1.034880    0.907960   4.2102   76.94 -0.2064  0.0066  0.2130  1283.7391  0.137743 -414.166191 -414.158148 -414.157203 -414.199418  30.315 -1628.199485 -1638.260964 -1647.743253 -1512.189386
129885  gdb_129886             c1c([nH]c2n1cnn2)N       5.49502    1.311830    1.062220   7.3261   70.01 -0.2068  0.0190  0.2258  1043.0857  0.104649 -429.061489 -429.054573 -429.053629 -429.092493  27.099 -1414.236486 -1422.338882 -1430.042810 -1316.579770
129886  gdb_129887                c1c(oc2n1cnn2)N       5.56375    1.350070    1.087750   7.4862   66.15 -0.2197  0.0099  0.2296  1010.5596  0.092021 -448.929637 -448.922942 -448.921997 -448.960603  25.775 -1343.769108 -1351.121631 -1358.231935 -1252.826111
129887  gdb_129888             c1c(nc2n1cn[nH]2)N       5.51818    1.320860    1.066990   1.6617   71.22 -0.1875  0.0123  0.1998  1038.8966  0.105039 -429.072796 -429.065857 -429.064913 -429.103770  27.179 -1421.331730 -1429.419694 -1437.123622 -1323.656189
129888  gdb_129889                c1c(nc2n1cno2)N       5.52693    1.335230    1.076560   4.4714   67.81 -0.2034 -0.0173  0.1861  1018.1700  0.092058 -448.922474 -448.915855 -448.914911 -448.953258  25.857 -1339.274261 -1346.674475 -1353.785407 -1248.217057
129889  gdb_129890             c1c([nH]c2n1ncn2)N       5.44862    1.336420    1.076870   5.2418   69.89 -0.2078  0.0233  0.2311  1034.5598  0.105225 -429.074010 -429.067077 -429.066133 -429.105139  26.709 -1422.093526 -1430.185255 -1437.889183 -1324.515249
129890  gdb_129891                c1c(oc2n1ncn2)N       5.52036    1.375380    1.102690   4.9987   66.21 -0.2146  0.0119  0.2265  1001.9161  0.092659 -448.940943 -448.934289 -448.933345 -448.971950  25.333 -1350.863725 -1358.241975 -1365.352907 -1259.946456
129891  gdb_129892             c1c(nc2n1nc[nH]2)N       5.44417    1.342020    1.078030   2.4083   71.29 -0.1803  0.0127  0.1931  1032.8177  0.105001 -429.070998 -429.064085 -429.063141 -429.101982  27.081 -1420.203469 -1428.307748 -1436.011676 -1322.534203
129892  gdb_129893                c1c(nc2n1nco2)N       5.51914    1.357190    1.090680   1.4943   67.29 -0.1947 -0.0135  0.1811  1009.2390  0.092408 -448.935938 -448.929297 -448.928353 -448.966826  25.629 -1347.723042 -1355.109451 -1362.220383 -1256.731100
129893  gdb_129894             c1c([nH]c2n1nnn2)N       5.60138    1.329210    1.077380   8.2273   66.43 -0.2261 -0.0019  0.2241  1015.7827  0.092469 -445.087300 -445.080513 -445.079569 -445.118266  26.079 -1281.828950 -1289.123114 -1296.234046 -1190.525763
129894  gdb_129895                c1c(oc2n1nnn2)N       5.66850    1.367900    1.103280   7.9262   62.90 -0.2360 -0.0144  0.2215   983.5737  0.079763 -464.952391 -464.945841 -464.944897 -464.983279  24.793 -1209.443276 -1215.997608 -1222.515544 -1124.828708
129895  gdb_129896             c1c(nc2n1nn[nH]2)N       5.60406    1.340300    1.082790   2.1761   68.83 -0.2000 -0.0222  0.1778  1011.1554  0.092701 -445.088722 -445.082024 -445.081080 -445.119507  26.136 -1282.721267 -1290.071280 -1297.182212 -1191.304501
129896  gdb_129897                c1c(nc2n1nno2)N       5.57554    1.357780    1.092910   3.8816   66.23 -0.2150 -0.0557  0.1593   990.1603  0.079256 -464.941273 -464.934710 -464.933765 -464.972004  25.386 -1202.466631 -1209.012805 -1215.530114 -1117.753544
129897  gdb_129898               c1c(nnc(n1)C=O)N       5.41366    1.076930    0.898500   6.9393   74.14 -0.2402 -0.0769  0.1633  1189.9280  0.089627 -448.944820 -448.937224 -448.936279 -448.977145  27.664 -1353.296577 -1360.083714 -1367.194019 -1263.206365
129898  gdb_129899                c1c(nnc(n1)CO)N       5.06022    1.047330    0.875880   4.8274   72.99 -0.2380 -0.0717  0.1663  1252.5141  0.113519 -450.135867 -450.127742 -450.126798 -450.169170  29.932 -1472.837669 -1481.069960 -1489.366884 -1369.990199
129899  gdb_129900                 C#Cc1ncc(nn1)N       6.06598    1.069350    0.909550   3.8737   81.81 -0.2339 -0.0666  0.1673  1189.9254  0.089443 -411.766716 -411.759114 -411.758170 -411.798722  28.804 -1378.210567 -1384.994567 -1392.105499 -1288.176203
129900  gdb_129901               c1c(nnc(n1)C#N)N       6.04524    1.074760    0.912760   8.0041   74.66 -0.2557 -0.0869  0.1689  1159.7416  0.078970 -427.869619 -427.862287 -427.861343 -427.901514  26.909 -1294.178954 -1300.243201 -1306.761137 -1210.452311
129901  gdb_129902           c1c(n2c(n1)[nH]cn2)N       3.37385    1.793400    1.178350   3.7555   69.04 -0.2054  0.0039  0.2094   958.0408  0.105108 -429.064162 -429.057213 -429.056269 -429.095427  26.572 -1415.913818 -1423.995506 -1431.699434 -1318.420882
129902  gdb_129903           c1c(n2c(n1)[nH]nn2)N       3.43134    1.785450    1.181850   0.8252   65.87 -0.2239 -0.0336  0.1903   940.0592  0.092706 -445.079265 -445.072491 -445.071546 -445.110375  25.660 -1276.786915 -1284.089237 -1291.199541 -1185.574089
129903  gdb_129904              c1c(n2c(n1)ocn2)N       3.45892    1.786010    1.185350   3.2569   64.71 -0.2267 -0.0216  0.2051   940.0788  0.092520 -448.928938 -448.922263 -448.921318 -448.960111  25.129 -1343.330479 -1350.695552 -1357.805857 -1252.517377
129904  gdb_129905                c1c(n2cnoc2n1)N       3.48290    1.737330    1.166420   4.9920   64.81 -0.2297 -0.0255  0.2042   951.6989  0.092064 -448.914164 -448.907351 -448.906407 -448.945731  25.373 -1334.059661 -1341.338138 -1348.449070 -1243.493797
129905  gdb_129906              c1c(n2c(n1)onn2)N       3.47264    1.780680    1.184670   3.1668   62.29 -0.2457 -0.0679  0.1778   925.7008  0.079323 -464.930576 -464.923959 -464.923015 -464.961628  24.818 -1195.754168 -1202.266456 -1208.784392 -1111.242510
129906  gdb_129907              c1c(n(nn1)C2CC2)N       2.97359    1.506790    1.064710   5.4108   74.87 -0.2146  0.0174  0.2321  1108.4243  0.137889 -414.166124 -414.158121 -414.157177 -414.199134  30.193 -1628.157442 -1638.244021 -1647.726937 -1512.011173
129907  gdb_129908                 C#CCn1c(cnn1)N       3.22427    1.321090    1.039570   5.2680   73.05 -0.2195  0.0086  0.2281  1116.1529  0.113152 -412.942623 -412.934359 -412.933415 -412.975750  30.510 -1488.251173 -1496.396867 -1504.693791 -1385.549285
129908  gdb_129909               c1c(n(nn1)CC#N)N       3.25659    1.333280    1.041930   3.4681   68.32 -0.2352 -0.0109  0.2243  1088.1714  0.102583 -429.046346 -429.038369 -429.037425 -429.079475  28.587 -1404.734117 -1412.170726 -1419.874654 -1308.410858
129909  gdb_129910               c1c(n(nn1)CC=O)N       3.06087    1.429400    1.101330   4.3894   68.36 -0.2221 -0.0541  0.1679  1065.9963  0.113264 -450.124618 -450.116597 -450.115653 -450.157559  29.090 -1465.778820 -1474.076372 -1482.373296 -1362.704192
129910  gdb_129911                c1c(n(nn1)CCO)N       3.09474    1.308770    0.983740   5.6659   71.26 -0.2051  0.0228  0.2280  1171.0594  0.137084 -451.314003 -451.305214 -451.304270 -451.348006  32.092 -1584.276992 -1593.869722 -1603.352638 -1468.497817
129911  gdb_129912          c1c(c2cn[nH]c2[nH]1)N       3.37876    1.617980    1.096270   3.3951   73.43 -0.1758  0.0329  0.2087  1025.3506  0.116594 -413.003137 -412.995632 -412.994688 -413.034639  29.119 -1526.224252 -1534.846226 -1543.143150 -1422.502662
129912  gdb_129913             c1c(c2cnoc2[nH]1)N       3.43662    1.615160    1.100550   4.1789   69.66 -0.1913  0.0064  0.1978  1008.3822  0.103661 -432.858523 -432.851317 -432.850373 -432.889883  27.821 -1447.748604 -1455.669650 -1463.373578 -1350.675472
129913  gdb_129914        c1c(c2c([nH]1)[nH]nn2)N       3.34779    1.688510    1.124210   5.1546   70.12 -0.1856  0.0064  0.1921   990.0233  0.104232 -429.037167 -429.029794 -429.028850 -429.068604  28.321 -1398.974212 -1406.789837 -1414.493765 -1301.589208
129914  gdb_129915               NC1=CNC2=C1N=NO2       2.05915    1.986840    1.013630   4.9726   74.61 -0.1858 -0.0661  0.1197  1064.3569  0.089716 -448.939063 -448.930868 -448.929924 -448.971906  29.647 -1349.684008 -1356.095267 -1363.206199 -1259.918845
129915  gdb_129916        c1c(c2c([nH]1)cn[nH]2)N       3.31664    1.648470    1.104200   3.3336   74.33 -0.1815  0.0177  0.1991  1020.8694  0.116700 -413.005180 -412.997575 -412.996631 -413.036990  28.933 -1527.506253 -1536.065476 -1544.362400 -1423.977936
129916  gdb_129917           c1c(c2c([nH]1)cno2)N       3.29711    1.690420    1.119120   4.7156   71.19 -0.1920 -0.0088  0.1832   996.2548  0.103618 -432.856717 -432.849326 -432.848382 -432.888514  27.792 -1446.615323 -1454.420280 -1462.124208 -1349.816412
129917  gdb_129918           c1c(c2c([nH]1)nno2)N       3.39543    1.690190    1.130100   5.3043   68.37 -0.2051 -0.0379  0.1672   972.4026  0.090830 -448.898876 -448.891474 -448.890530 -448.930646  27.536 -1324.466304 -1331.375178 -1338.486110 -1234.027824
129918  gdb_129919           c1c(n2c([nH]1)ncn2)N       3.35201    1.812780    1.183910   3.1105   68.37 -0.2190  0.0173  0.2363   953.5922  0.105119 -429.073406 -429.066290 -429.065346 -429.105150  26.613 -1421.714511 -1429.691405 -1437.395333 -1324.522152
129919  gdb_129920             c1c(n2cnnc2[nH]1)N       3.39010    1.765110    1.164550   7.0523   69.13 -0.1979  0.0154  0.2133   963.1754  0.104262 -429.058642 -429.051443 -429.050498 -429.090098  27.377 -1412.449968 -1420.374779 -1428.078080 -1315.076886
129920  gdb_129921           c1c(n2c([nH]1)nnn2)N       3.37352    1.841010    1.192690   7.2320   65.64 -0.2108 -0.0058  0.2050   929.9940  0.092054 -445.085426 -445.078306 -445.077362 -445.116874  26.560 -1280.652998 -1287.738202 -1294.849134 -1189.652270
129921  gdb_129922               NC1=CNN=C(N)C1=N       2.44496    1.827880    1.048920   3.4205   81.27 -0.1701 -0.0134  0.1566  1078.1469  0.127777 -430.259593 -430.251542 -430.250598 -430.291570  32.060 -1538.205909 -1547.373188 -1556.263108 -1427.788798
129922  gdb_129923          c1c(c(=O)c(n[nH]1)N)N       2.44555    1.865520    1.060440   4.0954   75.86 -0.1826 -0.0242  0.1584  1052.9064  0.115630 -450.164548 -450.156669 -450.155725 -450.196386  31.054 -1490.835255 -1499.221912 -1507.518836 -1387.068484
129923  gdb_129924               NC1=CNN=C(O)C1=N       2.46186    1.837140    1.053170   4.0436   76.74 -0.1749 -0.0174  0.1575  1055.8843  0.115354 -450.141031 -450.133168 -450.132224 -450.172928  30.933 -1476.078126 -1484.474823 -1492.771747 -1372.348378
129924  gdb_129925          c1c(c(=O)c(n[nH]1)O)N       2.47958    1.840650    1.057610   5.5877   71.45 -0.1923 -0.0308  0.1615  1038.3187  0.103160 -470.035790 -470.028168 -470.027224 -470.067549  29.707 -1422.309389 -1429.968764 -1437.672692 -1325.230610
129925  gdb_129926           c1c(c(n[nH]1)C2CC2)N       2.92019    1.341920    0.988860   2.5908   79.50 -0.1922  0.0310  0.2232  1202.2713  0.150022 -398.131167 -398.122670 -398.121726 -398.165397  31.931 -1754.825781 -1765.491551 -1775.567463 -1633.067700
129926  gdb_129927                NC1=CNN=C1C1CN1       2.98866    1.341380    0.992330   3.5698   76.09 -0.1969  0.0185  0.2153  1175.5891  0.139105 -414.172045 -414.163739 -414.162795 -414.205605  30.826 -1631.872923 -1641.769367 -1651.252283 -1516.071784
129927  gdb_129928                NC1=CNN=C1C1CO1       3.18876    1.410950    1.047490   2.7324   71.76 -0.1958  0.0200  0.2159  1103.0186  0.126524 -434.053577 -434.045689 -434.044745 -434.086208  29.876 -1569.804125 -1579.074315 -1587.964235 -1460.157595
129928  gdb_129929              C#CCc1c(c[nH]n1)N       3.11716    1.273820    0.986360   2.3965   76.60 -0.1947  0.0260  0.2207  1173.0132  0.125194 -396.910635 -396.902034 -396.901089 -396.943911  32.371 -1616.782586 -1625.605990 -1634.495283 -1507.796823
129929  gdb_129930            c1c(c(n[nH]1)CC#N)N       3.14463    1.290220    0.992040   4.0941   71.57 -0.2082  0.0105  0.2186  1141.2638  0.114942 -413.019512 -413.011275 -413.010331 -413.052709  30.209 -1536.499712 -1544.662349 -1552.959273 -1433.841750
129930  gdb_129931            c1c(c(n[nH]1)CC=O)N       2.99926    1.346850    1.020480   2.3640   73.16 -0.1960 -0.0307  0.1653  1132.0561  0.125614 -434.092068 -434.083662 -434.082717 -434.125298  30.926 -1593.957574 -1602.902715 -1611.792007 -1484.686922
129931  gdb_129932             c1c(c(n[nH]1)CCO)N       3.06687    1.223710    0.912210   1.6882   74.98 -0.1857  0.0327  0.2183  1249.3781  0.149727 -435.276332 -435.267485 -435.266541 -435.310544  33.214 -1709.242272 -1719.687787 -1729.763699 -1587.216872
129932  gdb_129933           c1c(c(n[nH]1)N2CC2)N       2.93014    1.473610    1.045860   1.5080   76.28 -0.1863  0.0325  0.2188  1127.2012  0.138343 -414.167307 -414.159032 -414.158088 -414.200980  30.987 -1628.899785 -1638.815682 -1648.298598 -1513.169555
129933  gdb_129934            c1c(c(n[nH]1)NC=N)N       3.16472    1.385230    1.000670   0.7709   76.08 -0.1794  0.0148  0.1942  1135.2038  0.127873 -430.264534 -430.256444 -430.255500 -430.297121  30.940 -1541.306431 -1550.449237 -1559.339157 -1431.272100
129934  gdb_129935            c1c(c(n[nH]1)NC=O)N       3.22255    1.390940    1.000880   2.5867   71.36 -0.1905  0.0023  0.1929  1111.1712  0.115655 -450.166905 -450.159010 -450.158066 -450.199451  29.763 -1492.314293 -1500.690911 -1508.987835 -1388.991799
129935  gdb_129936                 NC1=CNN=C1OC=N       3.31348    1.175140    0.874940   3.7291   71.84 -0.2016  0.0084  0.2101  1250.4780  0.114110 -450.130423 -450.121860 -450.120916 -450.164310  30.568 -1469.421510 -1477.378952 -1485.675876 -1366.940505
129936  gdb_129937            c1c(c(n[nH]1)OC=O)N       3.29393    1.172040    0.880390   5.2822   66.45 -0.2105 -0.0021  0.2084  1221.8689  0.101822 -470.032469 -470.024152 -470.023208 -470.065999  29.532 -1420.225432 -1427.448688 -1435.152616 -1324.257971
129937  gdb_129938             c1c2c(coc2[nH]n1)N       3.44931    1.629100    1.108120   2.2750   68.82 -0.1949  0.0210  0.2159  1003.5281  0.104699 -432.872915 -432.866003 -432.865059 -432.903945  27.185 -1456.779714 -1464.885248 -1472.589175 -1359.499504
129938  gdb_129939                c1c2c(coc2on1)N       3.50396    1.629770    1.114010   4.5887   65.13 -0.2117 -0.0074  0.2043   986.2289  0.091626 -452.724515 -452.717869 -452.716925 -452.755404  25.970 -1375.928317 -1383.312215 -1390.423147 -1285.297192
129939  gdb_129940               NC1=COC2=C1N=NO2       2.08424    1.995180    1.021580   5.2240   70.11 -0.2058 -0.0807  0.1251  1043.6044  0.077605 -468.811545 -468.803861 -468.802916 -468.843908  27.926 -1281.936254 -1287.779617 -1294.296926 -1198.607451
129940  gdb_129941           c1c2c(c(co2)N)[nH]n1       3.37524    1.657960    1.114210   3.5557   69.99 -0.2011  0.0017  0.2028  1000.0276  0.104912 -432.872017 -432.865139 -432.864195 -432.903070  26.897 -1456.216211 -1464.343080 -1472.047008 -1358.950433
129941  gdb_129942              c1c2c(c(co2)N)on1       3.35203    1.697450    1.128360   3.4362   66.93 -0.2134 -0.0254  0.1879   976.6371  0.091680 -452.721479 -452.714811 -452.713866 -452.752452  25.861 -1374.023199 -1381.393293 -1388.503597 -1283.444785
129942  gdb_129943              c1c(c2c(o1)nno2)N       3.44844    1.699300    1.139850   4.9799   64.38 -0.2278 -0.0552  0.1727   952.9099  0.078641 -468.762837 -468.756035 -468.755091 -468.793889  25.884 -1251.371545 -1257.768372 -1264.286308 -1167.220078
129943  gdb_129944              c1c(n2c(o1)ncn2)N       3.37351    1.870150    1.204680   4.4037   64.74 -0.2190  0.0039  0.2228   925.7376  0.092862 -448.938324 -448.931714 -448.930770 -448.969236  25.345 -1349.220279 -1356.626140 -1363.737072 -1258.243396
129944  gdb_129945                c1c(n2cnnc2o1)N       3.44383    1.780410    1.176610   7.4770   64.72 -0.2242 -0.0027  0.2215   942.5402  0.092263 -448.923667 -448.917075 -448.916131 -448.954544  25.487 -1340.022879 -1347.440036 -1354.550968 -1249.024034
129945  gdb_129946              c1c(n2c(o1)nnn2)N       3.42465    1.853690    1.204230   6.9814   61.43 -0.2373 -0.0263  0.2109   910.5760  0.079907 -464.947393 -464.940863 -464.939919 -464.978270  24.749 -1206.306986 -1212.873868 -1219.391804 -1121.685515
129946  gdb_129947               NC1=CON=C(N)C1=N       2.44593    1.830410    1.051470   0.5339   75.78 -0.1991 -0.0419  0.1571  1063.0781  0.114714 -450.103903 -450.096115 -450.095171 -450.135798  30.733 -1452.779971 -1461.223732 -1469.520656 -1349.048969
129947  gdb_129948             c1c(c(=O)c(no1)N)N       2.44812    1.865970    1.060940   2.0031   70.70 -0.2109 -0.0540  0.1569  1039.1999  0.101966 -470.005411 -469.997566 -469.996621 -470.037359  30.334 -1403.246293 -1410.765734 -1418.469034 -1306.286113
129948  gdb_129949             c1c(c(=O)c(no1)O)N       2.48080    1.843660    1.058790   2.8816   66.60 -0.2202 -0.0613  0.1589  1024.2578  0.089708 -489.876071 -489.868578 -489.867634 -489.907868  28.721 -1334.355218 -1341.206989 -1348.317921 -1244.037848
129949  gdb_129950              c1c(c(no1)C2CC2)N       2.92558    1.346980    0.991050   3.7105   75.40 -0.2145  0.0009  0.2154  1184.4948  0.137260 -417.982680 -417.974554 -417.973610 -418.016094  30.554 -1673.919791 -1683.929814 -1693.412730 -1558.387226
129950  gdb_129951                NC1=CON=C1C1CN1       2.98983    1.345790    0.994550   3.6644   72.05 -0.2202 -0.0111  0.2091  1158.7377  0.126110 -434.022090 -434.014075 -434.013131 -434.055481  29.551 -1550.045749 -1559.236246 -1568.126166 -1440.876126
129951  gdb_129952                NC1=CON=C1C1CO1       3.20146    1.412630    1.049350   3.1915   67.69 -0.2140 -0.0115  0.2025  1085.6766  0.113415 -453.903099 -453.895411 -453.894467 -453.935713  28.783 -1487.648764 -1496.155904 -1504.452828 -1384.729130
129952  gdb_129953                 C#CCc1c(con1)N       3.13023    1.274290    0.989210   3.4514   72.59 -0.2160 -0.0051  0.2109  1155.0430  0.112307 -416.761239 -416.752937 -416.751992 -416.794322  31.033 -1535.306190 -1543.428667 -1551.724963 -1432.936882
129953  gdb_129954               c1c(c(no1)CC#N)N       3.17443    1.289620    0.991810   2.5180   67.62 -0.2295 -0.0214  0.2081  1124.5062  0.101958 -432.868106 -432.860144 -432.859200 -432.901098  28.964 -1453.762023 -1461.208672 -1468.912600 -1357.712985
129954  gdb_129955               c1c(c(no1)CC=O)N       2.99163    1.354360    1.022420   1.6576   68.41 -0.2146 -0.0497  0.1649  1115.5521  0.112565 -453.942141 -453.933886 -453.932942 -453.976025  29.632 -1512.147970 -1520.299312 -1528.596236 -1410.025273
129955  gdb_129956                c1c(c(no1)CCO)N       3.14485    1.023710    0.818860   2.6694   70.91 -0.2183 -0.0026  0.2157  1360.2196  0.136297 -455.126366 -455.117408 -455.116464 -455.160665  32.463 -1627.408196 -1636.895505 -1646.378421 -1512.174953
129956  gdb_129957              c1c(c(no1)N2CC2)N       2.93598    1.490750    1.047310   3.0225   72.27 -0.2099  0.0058  0.2157  1107.3485  0.125745 -434.018941 -434.011088 -434.010144 -434.051673  29.527 -1548.069723 -1557.361876 -1566.251796 -1438.486571
129957  gdb_129958               c1c(c(no1)NC=N)N       3.19330    1.381330    0.997510   2.7900   71.75 -0.2019 -0.0112  0.1907  1120.3295  0.115084 -450.115233 -450.107485 -450.106541 -450.147641  29.459 -1459.889648 -1468.358510 -1476.655434 -1356.480558
129958  gdb_129959               c1c(c(no1)NC=O)N       3.07306    1.292890    0.914500   7.0482   66.99 -0.2479 -0.0200  0.2279  1179.8288  0.101558 -470.006066 -469.997801 -469.996857 -470.040378  28.913 -1403.657312 -1410.913198 -1418.617126 -1308.180562
129959  gdb_129960                 NC1=CON=C1OC=N       3.34193    1.174590    0.872380   2.0191   68.03 -0.2225 -0.0181  0.2044  1235.9782  0.101209 -469.979941 -469.971716 -469.970772 -470.013639  29.228 -1387.263639 -1394.544626 -1402.248554 -1291.401599
129960  gdb_129961               c1c(c(no1)OC=O)N       3.32852    1.168120    0.875480   4.2113   62.85 -0.2311 -0.0283  0.2028  1209.9626  0.088819 -489.880470 -489.872457 -489.871513 -489.913773  28.282 -1337.115630 -1343.641096 -1350.752028 -1247.743288
129961  gdb_129962             NC1=NC(=N)C(N)=NO1       3.32199    1.480780    1.025470   2.1729   70.38 -0.2292 -0.0276  0.2016  1075.6480  0.102467 -466.192394 -466.184405 -466.183461 -466.224669  30.537 -1359.704699 -1367.133151 -1374.837078 -1262.589524
129962  gdb_129963       NC1=NC(=[NH2+])[N-]N=C1O       3.23971    1.482290    1.017880   3.3059   70.29 -0.2068 -0.0314  0.1755  1079.1116  0.102779 -466.228264 -466.220347 -466.219403 -466.260204  30.714 -1382.213447 -1389.687079 -1397.391007 -1284.888056
129963  gdb_129964             C1CC1c2nc([nH]n2)N       5.54931    0.970810    0.884830   3.1336   75.84 -0.2133  0.0294  0.2428  1314.7368  0.138781 -414.207786 -414.199638 -414.198694 -414.241156  30.625 -1654.300722 -1664.296313 -1673.779229 -1538.380357
129964  gdb_129965              NC1=NC(=NN1)C1CN1       5.67085    0.982880    0.891570   4.7135   72.15 -0.2172  0.0194  0.2366  1278.0892  0.127806 -430.248202 -430.240271 -430.239326 -430.281121  29.527 -1531.057954 -1540.300534 -1549.189827 -1421.231956
129965  gdb_129966              NC1=NC(=NN1)C1CO1       5.75420    0.973280    0.881210   4.1327   68.35 -0.2257  0.0125  0.2382  1272.0268  0.114734 -450.125454 -450.117562 -450.116618 -450.158846  28.826 -1466.303418 -1474.681918 -1482.978842 -1363.511796
129966  gdb_129967             C1CN1c2nc([nH]n2)N       5.00482    1.081030    0.927820   2.9819   72.57 -0.2037  0.0369  0.2406  1230.5645  0.127009 -430.242868 -430.234874 -430.233929 -430.275773  29.739 -1527.710821 -1536.913868 -1545.803161 -1417.876038
129967  gdb_129968                C1CC1c2nc(on2)N       5.72062    0.975290    0.892130   2.3897   72.29 -0.2346  0.0063  0.2408  1291.7057  0.125853 -434.067900 -434.060002 -434.059058 -434.101400  29.557 -1578.791936 -1588.055852 -1596.945772 -1469.690711
129968  gdb_129969              NC1=NC(=NO1)C1CN1       5.80906    0.989700    0.899950   3.5982   68.67 -0.2380 -0.0036  0.2344  1254.0723  0.114826 -450.107162 -450.099491 -450.098547 -450.139828  28.494 -1454.825023 -1463.342203 -1471.639127 -1351.577830
129969  gdb_129970              NC1=NC(=NO1)C1CO1       5.81531    0.987070    0.891770   3.0475   64.58 -0.2472 -0.0116  0.2356  1244.4666  0.101673 -469.983446 -469.975762 -469.974818 -470.016916  27.867 -1389.463058 -1397.083528 -1404.787456 -1293.457946
129970  gdb_129971                C1CN1c2nc(on2)N       5.20896    1.079900    0.932660   2.1961   69.21 -0.2271  0.0154  0.2425  1211.1184  0.114283 -450.103571 -450.095927 -450.094982 -450.136087  28.514 -1452.571638 -1461.105761 -1469.402057 -1349.230319
129971  gdb_129972          c1(c(=O)nc([nH]n1)N)N       3.32890    1.467780    1.019990   5.2228   69.24 -0.2147 -0.0211  0.1936  1077.2678  0.103491 -466.234756 -466.226810 -466.225866 -466.266878  30.494 -1386.287235 -1393.742670 -1401.446598 -1289.076051
129972  gdb_129973             c1(c(=O)nc(on1)N)N       3.34776    1.488680    1.031270   2.9259   64.92 -0.2409 -0.0398  0.2011  1053.9827  0.089777 -486.088121 -486.080078 -486.079134 -486.120570  29.895 -1306.543391 -1313.049405 -1320.160337 -1216.274967
129973  gdb_129974          c1(c(n[nH]c(=O)n1)O)N       3.24808    1.486050    1.019580   5.8384   65.12 -0.2288 -0.0516  0.1772  1054.0395  0.090746 -486.115880 -486.108002 -486.107058 -486.148359  29.231 -1323.962414 -1330.571966 -1337.682898 -1233.712814
129974  gdb_129975              C#CCc1nc([nH]n1)N       3.98418    0.994960    0.868590   3.7506   72.79 -0.2274  0.0250  0.2524  1306.3094  0.113606 -412.983393 -412.974894 -412.973949 -413.017092  31.267 -1513.834715 -1521.832944 -1530.129241 -1411.491762
129975  gdb_129976                 C#CCc1nc(on1)N       4.11486    1.000980    0.872350   2.8482   69.26 -0.2472  0.0011  0.2483  1283.0746  0.100659 -432.842913 -432.834688 -432.833744 -432.876312  30.198 -1437.953189 -1445.234803 -1452.938731 -1342.159547
129976  gdb_129977               C(C#N)c1nc(on1)N       4.17519    1.002580    0.870870   4.5025   64.47 -0.2599 -0.0149  0.2449  1254.9554  0.090358 -448.950051 -448.942193 -448.941248 -448.983267  28.142 -1356.579077 -1363.201807 -1370.312111 -1267.047975
129977  gdb_129978            C(C=O)c1nc([nH]n1)N       4.58255    0.882040    0.790030   5.6258   68.57 -0.2282 -0.0169  0.2113  1387.4491  0.113456 -450.164426 -450.155911 -450.154967 -450.198792  30.127 -1490.758699 -1498.746261 -1507.043185 -1388.578271
129978  gdb_129979               C(C=O)c1nc(on1)N       4.75916    0.881820    0.789570   5.1521   65.08 -0.2469 -0.0291  0.2178  1369.5215  0.100396 -470.023333 -470.015045 -470.014101 -470.057426  29.191 -1414.492510 -1421.733964 -1429.437892 -1318.878336
129979  gdb_129980             C(CO)c1nc([nH]n1)N       4.67534    0.814180    0.723470   4.4586   71.16 -0.2227  0.0309  0.2537  1521.8412  0.137624 -451.350808 -451.341707 -451.340762 -451.385440  32.581 -1607.372461 -1616.769408 -1626.251697 -1491.987989
129980  gdb_129981                C(CO)c1nc(on1)N       4.84111    0.809820    0.726510   4.1503   67.72 -0.2435  0.0052  0.2487  1502.1493  0.124863 -471.211478 -471.202721 -471.201777 -471.245714  31.491 -1532.212571 -1540.936828 -1549.826748 -1423.317169
129981  gdb_129982            C(=N)Nc1nc([nH]n1)N       5.86939    0.954930    0.822150   3.3989   72.45 -0.2019  0.0207  0.2225  1324.0413  0.115627 -446.332561 -446.324217 -446.323273 -446.365883  30.455 -1435.389814 -1443.484053 -1451.780977 -1332.194077
129982  gdb_129983               C(=N)Nc1nc(on1)N       5.97247    0.968720    0.833920   4.1214   68.67 -0.2257  0.0011  0.2268  1293.4382  0.102687 -466.192906 -466.184884 -466.183939 -466.225824  29.337 -1360.025984 -1367.433727 -1375.137028 -1263.314296
129983  gdb_129984            C(=O)Nc1nc([nH]n1)N       5.93502    0.956410    0.824470   5.3523   67.44 -0.2179  0.0052  0.2231  1295.3850  0.103382 -466.235176 -466.227077 -466.226132 -466.268374  29.211 -1386.550789 -1393.910215 -1401.613515 -1290.014804
129984  gdb_129985               C(=O)Nc1nc(on1)N       6.04370    0.970190    0.836350   5.6828   63.67 -0.2414 -0.0148  0.2266  1265.3631  0.090358 -486.094088 -486.086265 -486.085321 -486.126946  28.171 -1310.287738 -1316.931803 -1324.042735 -1220.275964
129985  gdb_129986             C(=O)n1c(nc(n1)O)N       2.64906    1.489140    0.954390   6.0600   64.36 -0.2371 -0.0440  0.1931  1118.1209  0.090581 -486.106926 -486.099170 -486.098226 -486.139263  28.498 -1318.343698 -1325.029807 -1332.140739 -1228.004993
129986  gdb_129987          c1(c(=O)[nH]nc(n1)O)N       3.28492    1.480660    1.020620   0.4229   65.06 -0.2191 -0.0462  0.1729  1053.5001  0.091972 -486.121639 -486.114281 -486.113337 -486.153293  28.260 -1327.576238 -1334.512095 -1341.623027 -1236.808944
129987  gdb_129988               NC1=NC(O)=NOC1=N       3.22832    1.506650    1.027240   1.8734   66.53 -0.2309 -0.0584  0.1725  1053.4737  0.090447 -486.066788 -486.059305 -486.058361 -486.098735  28.563 -1293.156742 -1300.014160 -1307.125092 -1202.573308
129988  gdb_129989             c1(c(=O)onc(n1)O)N       3.26370    1.506630    1.030790   3.0429   61.24 -0.2483 -0.0727  0.1756  1033.3517  0.078296 -505.964512 -505.957209 -505.956265 -505.996271  27.567 -1241.248570 -1247.330387 -1253.848323 -1157.284728
129989  gdb_129990               NC1=NC(OC=N)=NN1       7.07935    0.874770    0.782110   5.9581   67.79 -0.2278  0.0061  0.2340  1369.3680  0.102778 -466.205915 -466.197719 -466.196775 -466.239290  29.217 -1368.189248 -1375.487805 -1383.191733 -1271.764333
129990  gdb_129991               NC1=NC(OC=N)=NO1       7.37773    0.878940    0.787540   3.9730   64.45 -0.2495 -0.0127  0.2367  1345.4377  0.089813 -486.064322 -486.056397 -486.055452 -486.097567  28.107 -1291.609305 -1298.189364 -1305.299669 -1201.840377
129991  gdb_129992            C(=O)Oc1nc([nH]n1)N       6.94914    0.870390    0.784110   7.1499   62.50 -0.2392 -0.0068  0.2324  1341.6805  0.090438 -486.107375 -486.099408 -486.098464 -486.140409  28.232 -1318.625450 -1325.179154 -1332.290086 -1228.724118
129992  gdb_129993               C(=O)Oc1nc(on1)N       7.29292    0.873140    0.788010   5.6656   59.22 -0.2596 -0.0260  0.2336  1319.5386  0.077384 -505.964632 -505.956895 -505.955951 -505.997519  27.213 -1241.323871 -1247.133349 -1253.651285 -1158.067859
129993  gdb_129994      NC1=[NH+]C2=C(C1)C=N[N-]2       5.13778    1.265630    1.021930  12.5218   79.41 -0.1751 -0.0454  0.1297  1088.9226  0.114951 -412.966331 -412.958835 -412.957890 -412.998271  28.463 -1503.128156 -1511.755777 -1520.052074 -1399.681415
129994  gdb_129995             c1c2c(on1)N=C(C2)N       5.17607    1.287410    1.037820   6.9833   71.72 -0.2052 -0.0196  0.1856  1063.2728  0.103500 -432.871752 -432.864808 -432.863864 -432.902925  26.805 -1456.049921 -1464.135374 -1471.839302 -1358.859444
129995  gdb_129996      NC1=[NH+]C2=C(C1)N=N[N-]2       5.21091    1.286930    1.038700  14.0597   73.41 -0.1901 -0.0579  0.1322  1057.5401  0.103025 -429.007171 -428.999884 -428.998940 -429.038798  27.550 -1380.151452 -1388.021043 -1395.724971 -1282.885675
129996  gdb_129997             NC1=NC2=C(C1)N=NO2       3.32519    1.277970    0.928530   7.4661   75.84 -0.2262 -0.0585  0.1678  1146.4740  0.089518 -448.954470 -448.946278 -448.945334 -448.987801  28.804 -1359.352039 -1365.765181 -1372.876113 -1269.893101
129997  gdb_129998            C1c2c(nn[nH]2)N=C1N       5.23101    1.288950    1.041520   7.4727   70.54 -0.2043 -0.0113  0.1930  1058.3440  0.104547 -429.047332 -429.040521 -429.039576 -429.078316  26.695 -1405.352841 -1413.521126 -1421.224426 -1307.683575
129998  gdb_129999             NC1=NC2=C(C1)ON=N2       3.03947    1.328040    0.930110   5.0954   77.47 -0.1987 -0.0619  0.1369  1148.9216  0.089211 -448.939861 -448.931997 -448.931053 -448.972361  28.988 -1350.184760 -1356.803725 -1363.914657 -1260.204362
129999  gdb_130000           c1c2c(nc([nH]2)N)on1       5.49973    1.314870    1.062890   6.6971   67.84 -0.2072 -0.0069  0.2003  1027.4462  0.092734 -448.927787 -448.921061 -448.920117 -448.958683  26.019 -1342.608216 -1349.941286 -1357.052218 -1251.621294
130000  gdb_130001        c12c([nH]nn1)nc([nH]2)N       5.54695    1.328390    1.073410   4.8053   67.53 -0.2054 -0.0024  0.2030  1016.4845  0.093653 -445.112029 -445.105293 -445.104348 -445.142867  26.170 -1297.346620 -1304.672787 -1311.783092 -1205.963111
130001  gdb_130002           c12c(nc([nH]1)N)onn2       5.46182    1.344000    1.080120   6.9689   65.41 -0.2184 -0.0350  0.1834   997.1358  0.079583 -464.968332 -464.961448 -464.960504 -464.999330  26.138 -1219.446397 -1225.791141 -1232.309077 -1134.900855
130002  gdb_130003        c1c2c([nH]c(n2)N)[nH]n1       5.47052    1.293590    1.048900   5.1397   70.37 -0.1943  0.0282  0.2225  1053.1274  0.105510 -429.068987 -429.061933 -429.060989 -429.100100  27.339 -1418.941549 -1426.957349 -1434.661277 -1321.353231
130003  gdb_130004        c12c(nc([nH]1)N)nn[nH]2       5.52893    1.323680    1.070580   7.5258   67.06 -0.2067  0.0028  0.2094  1019.6890  0.093123 -445.102607 -445.095752 -445.094808 -445.133564  26.449 -1291.434230 -1298.685724 -1305.796656 -1200.125395
130004  gdb_130005           c1c2c([nH]n1)nc(o2)N       5.55034    1.332360    1.075290   3.2761   66.92 -0.2037  0.0089  0.2126  1018.1882  0.093571 -448.947879 -448.941314 -448.940370 -448.978597  25.685 -1355.216127 -1362.650226 -1369.761158 -1264.117508
130005  gdb_130006              c1c2c(nc(o2)N)on1       5.56427    1.346440    1.084800   5.4188   63.92 -0.2192 -0.0180  0.2012   997.1646  0.080212 -468.796155 -468.789761 -468.788817 -468.826809  24.712 -1272.278890 -1278.931740 -1285.449676 -1187.877675
130006  gdb_130007             NC1=NC2=C(O1)N=NO2       3.09952    1.411910    0.970230   6.2024   69.06 -0.2312 -0.0882  0.1431  1078.9014  0.065872 -484.875200 -484.867574 -484.866630 -484.907596  27.142 -1173.276168 -1178.266747 -1184.191687 -1096.345447
130007  gdb_130008              c1c2c(oc(n2)N)on1       5.54372    1.345080    1.083470   4.1015   62.63 -0.2195 -0.0093  0.2102   999.2254  0.079951 -468.790470 -468.784037 -468.783093 -468.821171  24.821 -1268.711501 -1275.339879 -1281.857815 -1184.339779
130008  gdb_130009             NC1=NC2=C(ON=N2)O1       3.26814    1.369620    0.965720   4.1019   68.82 -0.2133 -0.0796  0.1337  1083.2827  0.066271 -484.891552 -484.884179 -484.883235 -484.923553  26.821 -1183.537195 -1188.686534 -1194.611474 -1106.358608
130009  gdb_130010             c1c2n(nn1)CC(=N2)N       5.32828    1.321250    1.066320   7.0913   71.79 -0.2184 -0.0298  0.1886  1039.3886  0.104464 -429.055431 -429.048650 -429.047706 -429.086482  26.169 -1410.435037 -1418.622146 -1426.326074 -1312.807814
130010  gdb_130011        c1c2c([nH]c(n2)N)n[nH]1       5.39913    1.318860    1.061920   1.5171   71.41 -0.1948  0.0174  0.2121  1042.9320  0.105665 -429.077972 -429.071035 -429.070090 -429.108899  27.364 -1424.579717 -1432.668935 -1440.372236 -1326.874683
130011  gdb_130012           c1c2c([nH]c(n2)N)no1       5.43315    1.316730    1.061500   4.6177   67.77 -0.2146 -0.0106  0.2040  1026.5255  0.092630 -448.927846 -448.921230 -448.920286 -448.958578  26.109 -1342.645239 -1350.047335 -1357.158267 -1251.555405
130012  gdb_130013              c1c2c(no1)oc(n2)N       5.49667    1.354350    1.087250   4.1742   63.58 -0.2278 -0.0191  0.2087   994.0906  0.080173 -468.798427 -468.792116 -468.791172 -468.828948  24.771 -1273.704591 -1280.409524 -1286.927460 -1189.219916
130013  gdb_130014             c1nc2n(n1)CC(=N2)N       5.24657    1.360130    1.087920   6.4630   70.40 -0.2204 -0.0271  0.1934  1025.0197  0.105135 -429.083757 -429.076952 -429.076008 -429.114930  25.901 -1428.209856 -1436.381906 -1444.085834 -1330.659190
130014  gdb_130015        c1c2c(nc([nH]2)N)n[nH]1       5.38810    1.321400    1.063330   4.9265   71.46 -0.2004  0.0161  0.2165  1042.0706  0.105648 -429.076210 -429.069295 -429.068351 -429.107100  27.362 -1423.474046 -1431.577070 -1439.280998 -1325.745794
130015  gdb_130016            C1c2c(n[nH]n2)N=C1N       5.17974    1.312810    1.054690   3.9399   70.96 -0.2097 -0.0029  0.2068  1047.9269  0.104901 -429.060696 -429.053800 -429.052856 -429.091694  26.878 -1413.738871 -1421.853818 -1429.557746 -1316.078391
130016  gdb_130017        c12c(nc([nH]1)N)n[nH]n2       5.48234    1.350570    1.085430   4.0868   67.38 -0.2131 -0.0061  0.2069  1008.3362  0.093905 -445.117542 -445.110728 -445.109784 -445.148426  26.287 -1300.806077 -1308.083299 -1315.194231 -1209.451434
130017  gdb_130018           c12c(n[nH]n1)oc(n2)N       5.55339    1.387040    1.110570   2.7532   63.09 -0.2249 -0.0151  0.2098   976.9414  0.081409 -464.987543 -464.981020 -464.980076 -465.018247  24.978 -1231.501473 -1238.072747 -1244.590683 -1146.771442
130018  gdb_130019           c1c2c(nc([nH]2)N)no1       5.42184    1.320050    1.063400   7.0590   67.71 -0.2274 -0.0119  0.2154  1025.1771  0.092629 -448.926054 -448.919452 -448.918508 -448.956751  26.127 -1341.520743 -1348.931624 -1356.042556 -1250.408946
130019  gdb_130020              c1c2c(nc(o2)N)no1       5.49261    1.352190    1.085580   5.7088   63.49 -0.2417 -0.0200  0.2216   994.8305  0.080156 -468.797131 -468.790800 -468.789856 -468.827668  24.828 -1272.891339 -1279.583722 -1286.101658 -1188.416705
130020  gdb_130021               C1c2c(non2)N=C1N       5.13320    1.313120    1.052600   7.6427   67.63 -0.2392 -0.0310  0.2082  1033.7807  0.091070 -448.898127 -448.891237 -448.890293 -448.929377  26.237 -1323.996299 -1331.226458 -1338.337390 -1233.231515
130021  gdb_130022           c12c(nc([nH]1)N)non2       5.42262    1.351810    1.083300   7.5806   64.20 -0.2442 -0.0396  0.2046   994.2724  0.080273 -464.953216 -464.946678 -464.945734 -464.983900  25.477 -1209.960971 -1216.522833 -1223.040769 -1125.218391
130022  gdb_130023              c12c(non1)oc(n2)N       5.48244    1.388570    1.108230   6.5884   60.10 -0.2574 -0.0492  0.2082   963.2598  0.067638 -484.822034 -484.815706 -484.814762 -484.852613  24.275 -1139.914024 -1145.719110 -1151.644050 -1061.843119
130023  gdb_130024               c1c(nnc(n1)N)C=O       5.43414    1.075120    0.897550   5.5554   74.27 -0.2406 -0.0818  0.1587  1188.0763  0.089773 -448.952305 -448.944560 -448.943615 -448.984979  27.596 -1357.993482 -1364.687120 -1371.797425 -1268.122270
130024  gdb_130025                c1c(nnc(n1)N)CO       5.05176    1.039990    0.870770   1.2322   72.66 -0.2229 -0.0559  0.1670  1259.8317  0.113543 -450.139447 -450.131140 -450.130196 -450.173267  30.154 -1475.084151 -1483.202235 -1491.499159 -1372.561103
130025  gdb_130026                 C#Cc1cnc(nn1)N       6.04490    1.069060    0.908570   2.6565   81.68 -0.2314 -0.0667  0.1647  1188.2676  0.089604 -411.776757 -411.769040 -411.768096 -411.808924  28.888 -1384.511385 -1391.223221 -1398.334153 -1294.578050
130026  gdb_130027               c1c(nnc(n1)N)C#N       6.01427    1.074420    0.911570   6.2767   74.57 -0.2529 -0.0871  0.1658  1158.0102  0.079132 -427.880066 -427.872571 -427.871627 -427.912368  26.861 -1300.734541 -1306.696504 -1313.214440 -1217.263294
130027  gdb_130028              c1nc(n(n1)C2CC2)N       3.07286    1.501350    1.071020   3.8916   73.79 -0.2186  0.0312  0.2498  1101.5086  0.138775 -414.199330 -414.191422 -414.190478 -414.232361  29.798 -1648.994506 -1659.140699 -1668.623615 -1532.861415
130028  gdb_130029                 C#CCn1c(ncn1)N       3.29151    1.331700    1.042930   3.5798   72.06 -0.2234  0.0153  0.2387  1110.1855  0.114067 -412.975464 -412.967293 -412.966349 -413.008624  30.095 -1508.859196 -1517.063248 -1525.360172 -1406.178016
130029  gdb_130030               c1nc(n(n1)CC#N)N       3.32262    1.343910    1.044980   1.8158   67.29 -0.2389 -0.0060  0.2330  1082.4819  0.103500 -429.079306 -429.071420 -429.070476 -429.112496  28.186 -1425.416814 -1432.910526 -1440.614454 -1329.131833
130030  gdb_130031               c1nc(n(n1)CC=O)N       3.12580    1.436230    1.098720   3.3136   67.50 -0.2258 -0.0528  0.1730  1063.6888  0.114172 -450.157267 -450.149339 -450.148395 -450.190216  28.658 -1486.266362 -1494.622272 -1502.919196 -1383.196753
130031  gdb_130032                c1nc(n(n1)CCO)N       3.08019    1.325130    1.002630   4.4595   70.15 -0.2148  0.0304  0.2451  1159.8284  0.138905 -451.348188 -451.339893 -451.338948 -451.381414  30.851 -1605.728388 -1615.631107 -1625.113396 -1489.461637
130032  gdb_130033            c1c2c([nH]n1)CN=C2N       3.40944    1.595950    1.095390   0.8662   73.02 -0.2184  0.0073  0.2257  1026.9596  0.117558 -413.017363 -413.010541 -413.009597 -413.048349  27.064 -1535.151195 -1544.201758 -1552.498682 -1431.105811
130033  gdb_130034               c1c2c(on1)CN=C2N       3.45013    1.593900    1.098560   2.8632   69.27 -0.2330 -0.0200  0.2130  1010.9169  0.104038 -432.865294 -432.858600 -432.857656 -432.896233  26.254 -1451.997468 -1460.239798 -1467.943726 -1354.660154
130034  gdb_130035          C1c2c(nn[nH]2)C(=N1)N       3.38544    1.663140    1.123660   2.2638   69.50 -0.2281 -0.0093  0.2188   991.7780  0.105095 -429.051445 -429.044704 -429.043760 -429.082381  26.379 -1407.933786 -1416.145996 -1423.849924 -1310.234399
130035  gdb_130036               NC1=NCC2=C1N=NO2       2.08214    1.948350    1.013810   3.3506   75.18 -0.2336 -0.0791  0.1545  1065.9613  0.089806 -448.942827 -448.935028 -448.934084 -448.975349  28.494 -1352.045952 -1358.705705 -1365.816637 -1262.079359
130036  gdb_130037             c1c2c(on1)C(=NC2)N       3.33460    1.664020    1.118520   1.4770   70.19 -0.2366 -0.0401  0.1965   998.6320  0.104059 -432.864510 -432.857795 -432.856850 -432.895456  26.296 -1451.505501 -1459.734654 -1467.437954 -1354.172580
130037  gdb_130038               NC1=NCC2=C1ON=N2       3.44312    1.321820    0.961080   1.6855   76.43 -0.2434 -0.0700  0.1734  1112.4992  0.089976 -448.944120 -448.936218 -448.935274 -448.976699  28.606 -1352.857321 -1359.452440 -1366.563372 -1262.926496
130038  gdb_130039          c1c2c(n[nH]1)C(=NC2)N       3.30440    1.669450    1.117540   2.7950   73.82 -0.2187 -0.0066  0.2122  1013.0279  0.117420 -413.019723 -413.012882 -413.011938 -413.050664  27.276 -1536.632117 -1545.670756 -1553.967680 -1432.558494
130039  gdb_130040             c1c2c(no1)C(=NC2)N       3.32421    1.662020    1.116320   1.1903   69.74 -0.2387 -0.0367  0.2021   998.5829  0.104148 -432.867473 -432.860769 -432.859825 -432.898383  26.364 -1453.364810 -1461.600865 -1469.304793 -1356.009298
130040  gdb_130041             c1nc2n(n1)C(=NC2)N       3.34638    1.827450    1.191400   2.3698   68.61 -0.2467 -0.0212  0.2255   948.5515  0.105330 -429.085803 -429.079159 -429.078215 -429.116706  25.686 -1429.493740 -1437.766819 -1445.470747 -1331.773646
130041  gdb_130042            c1c2c(n[nH]1)CN=C2N       3.41627    1.606640    1.101260   4.0888   73.84 -0.2184 -0.0043  0.2141  1023.6575  0.117353 -413.018870 -413.012055 -413.011110 -413.049804  27.212 -1536.096851 -1545.151806 -1553.448103 -1432.018836
130042  gdb_130043          C1c2c(n[nH]n2)C(=N1)N       3.40474    1.673000    1.130390   1.9646   69.78 -0.2313 -0.0275  0.2038   987.8789  0.105625 -429.057702 -429.051014 -429.050070 -429.088560  26.218 -1411.860109 -1420.105578 -1427.809506 -1314.111778
130043  gdb_130044               c1c2c(no1)CN=C2N       3.42216    1.601590    1.099360   3.6729   69.81 -0.2362 -0.0327  0.2035  1009.6227  0.104065 -432.867438 -432.860762 -432.859818 -432.898340  26.318 -1453.342847 -1461.596473 -1469.300401 -1355.982316
130044  gdb_130045             C1c2c(non2)C(=N1)N       3.38948    1.668950    1.126700   3.0981   66.18 -0.2534 -0.0646  0.1887   976.2524  0.091668 -448.890396 -448.883757 -448.882813 -448.921272  25.786 -1319.145027 -1326.532691 -1333.643623 -1228.145555
130045  gdb_130046                c1cn(nc1N)C2CC2       4.51257    1.065370    0.905330   1.6219   80.10 -0.1957  0.0314  0.2271  1290.7715  0.149958 -398.132263 -398.124145 -398.123200 -398.165433  31.124 -1755.513531 -1766.417127 -1776.492412 -1633.090290
130046  gdb_130047                c1nc(nn1C2CC2)N       4.87234    1.058170    0.915020   2.2185   75.25 -0.2085  0.0184  0.2269  1264.8711  0.138873 -414.199533 -414.191666 -414.190721 -414.232440  29.804 -1649.121890 -1659.293811 -1668.776099 -1532.910988
130047  gdb_130048             NC1=NN(C=O)C(=N)N1       2.64984    1.482990    0.952690   7.2715   69.55 -0.2136 -0.0134  0.2003  1140.5978  0.102483 -466.216587 -466.208576 -466.207631 -466.249149  29.708 -1374.886024 -1382.300671 -1390.003971 -1277.950944
130048  gdb_130049             NC1=NN(C=O)C(=N)O1       2.74817    1.482920    0.963970   5.7343   65.63 -0.2278 -0.0217  0.2061  1115.7228  0.089935 -486.094233 -486.086486 -486.085542 -486.126674  28.400 -1310.378727 -1317.070482 -1324.181414 -1220.105282
130049  gdb_130050         C(=O)n1c(=O)[nH]c(n1)N       2.67730    1.481550    0.955180   6.2659   64.24 -0.2332 -0.0244  0.2088  1120.8016  0.090740 -486.126612 -486.118871 -486.117927 -486.158994  28.327 -1330.696840 -1337.392361 -1344.503293 -1240.386373
130050  gdb_130051            C(=O)n1c(=O)oc(n1)N       2.78880    1.481340    0.968130   4.6713   60.38 -0.2465 -0.0358  0.2107  1095.3379  0.078037 -506.000863 -505.993328 -505.992384 -506.033138  27.203 -1264.059150 -1269.995385 -1276.513321 -1180.419103
130051  gdb_130052               c1c(nn(c1N)C=O)N       2.50624    1.484000    0.934930   6.0062   74.46 -0.2122 -0.0252  0.1869  1175.2499  0.114253 -450.159236 -450.150975 -450.150031 -450.191869  31.055 -1487.501927 -1495.648876 -1503.945800 -1384.234026
130052  gdb_130053             C(=O)n1c(nc(n1)N)N       2.62764    1.490690    0.953020   4.6324   69.57 -0.2188 -0.0348  0.1839  1140.8267  0.102907 -466.231842 -466.223796 -466.222852 -466.264328  29.943 -1384.458674 -1391.851358 -1399.555286 -1287.475903
130053  gdb_130054             C(=O)n1c(nc(n1)N)O       2.68839    1.484870    0.957220   4.4710   65.01 -0.2277 -0.0361  0.1916  1119.2157  0.090710 -486.111100 -486.103391 -486.102447 -486.143353  28.475 -1320.962921 -1327.678522 -1334.789454 -1230.571504
130054  gdb_130055             C(=O)n1nc(c(n1)N)N       3.63898    1.200710    0.905230   5.5663   72.79 -0.2228 -0.0412  0.1816  1194.4072  0.102906 -466.205955 -466.197960 -466.197016 -466.238440  29.595 -1368.214349 -1375.639035 -1383.342963 -1271.230950
130055  gdb_130056             C(=O)n1nc(c(n1)O)N       3.66284    1.205830    0.907890   4.5912   68.18 -0.2288 -0.0460  0.1828  1171.3538  0.090263 -486.083419 -486.075626 -486.074682 -486.115737  28.722 -1303.592844 -1310.255735 -1317.366667 -1213.242216
130056  gdb_130057                 C#CCn1ccc(n1)N       5.90127    0.914310    0.804900   1.6388   78.48 -0.1987  0.0287  0.2274  1367.2048  0.124934 -396.908119 -396.899542 -396.898598 -396.942069  31.705 -1615.203773 -1624.042238 -1632.932158 -1506.640951
130057  gdb_130058                 C#CCn1cnc(n1)N       6.27907    0.928590    0.813860   2.0999   73.62 -0.2120  0.0183  0.2303  1332.8188  0.113788 -412.975212 -412.966863 -412.965919 -413.009103  30.383 -1508.701063 -1516.793419 -1525.090343 -1406.478592
130058  gdb_130059                 C#CCn1ncc(n1)N       3.98965    1.012000    0.913130   1.4065   74.36 -0.2156  0.0010  0.2166  1273.9367  0.113486 -412.949775 -412.941398 -412.940454 -412.983668  30.515 -1492.739117 -1500.813903 -1509.110827 -1390.517901
130059  gdb_130060                 C#CCn1nc(nn1)N       4.19845    1.022990    0.906860   2.3711   70.17 -0.2349 -0.0194  0.2155  1251.6501  0.101544 -428.994063 -428.985910 -428.984965 -429.027577  29.522 -1371.926064 -1379.252232 -1386.955532 -1275.844396
130060  gdb_130061                 c1cn(nc1N)CC#N       3.96558    0.990160    0.906950   4.7367   73.62 -0.2137  0.0045  0.2182  1275.0307  0.114581 -413.012886 -413.004702 -413.003757 -413.046697  29.742 -1532.341837 -1540.537733 -1548.834029 -1430.069166
130061  gdb_130062                 c1nc(nn1CC#N)N       4.13644    1.003070    0.904950   4.1625   68.93 -0.2264 -0.0069  0.2195  1249.4286  0.103347 -429.078265 -429.070324 -429.069380 -429.111756  28.483 -1424.763577 -1432.222777 -1439.926705 -1328.667476
130062  gdb_130063               c1c(nn(n1)CC#N)N       4.00797    1.019530    0.919200   3.2816   69.70 -0.2292 -0.0168  0.2123  1240.9042  0.103113 -429.054841 -429.046846 -429.045902 -429.088463  28.511 -1410.064806 -1417.490120 -1425.194048 -1314.050909
130063  gdb_130064               C(C#N)n1nc(nn1)N       4.24573    1.026010    0.908580   2.4222   65.61 -0.2482 -0.0376  0.2107  1222.3941  0.091077 -445.097340 -445.089550 -445.088605 -445.130621  27.577 -1288.129140 -1294.793913 -1301.904217 -1198.278636
130064  gdb_130065                 c1cn(nc1N)CC=O       4.38676    0.897620    0.799790   3.1747   73.88 -0.2059 -0.0326  0.1733  1391.0951  0.124572 -434.089226 -434.080573 -434.079629 -434.124662  30.778 -1592.174193 -1600.964339 -1609.854259 -1484.287826
130065  gdb_130066                 c1nc(nn1CC=O)N       4.51297    0.915970    0.800890   2.0265   69.13 -0.2200 -0.0399  0.1802  1360.1734  0.113423 -450.155617 -450.147247 -450.146303 -450.190173  29.476 -1485.230972 -1493.309523 -1501.606447 -1383.169771
130066  gdb_130067               c1c(nn(n1)CC=O)N       4.37831    0.924050    0.807620   2.9864   70.07 -0.2213 -0.0366  0.1847  1358.1327  0.113063 -450.131450 -450.122988 -450.122044 -450.166282  29.575 -1470.065962 -1478.086782 -1486.383706 -1368.177953
130067  gdb_130068               C(C=O)n1nc(nn1)N       4.71602    0.920660    0.811380   2.3468   65.93 -0.2408 -0.0465  0.1943  1334.1346  0.101127 -466.175260 -466.167032 -466.166088 -466.209509  28.621 -1348.952960 -1356.231437 -1363.935365 -1253.076487
130068  gdb_130069                  c1cn(nc1N)CCO       4.30336    0.841670    0.744410   1.7265   76.27 -0.1978  0.0311  0.2289  1508.1165  0.149213 -435.277972 -435.268915 -435.267971 -435.312547  33.052 -1710.271387 -1720.585125 -1730.661037 -1588.473773
130069  gdb_130070                  c1nc(nn1CCO)N       4.67121    0.834990    0.746160   2.0928   71.62 -0.2114  0.0179  0.2293  1485.1130  0.138030 -451.345314 -451.336494 -451.335549 -451.379667  31.761 -1603.924927 -1613.498204 -1622.980492 -1488.365379
130070  gdb_130071                c1c(nn(n1)CCO)N       4.65396    0.841620    0.756650   1.4536   72.50 -0.2120  0.0073  0.2194  1478.3147  0.137505 -451.320265 -451.311254 -451.310310 -451.355143  31.920 -1588.206454 -1597.659877 -1607.142793 -1472.976349
130071  gdb_130072                C(CO)n1nc(nn1)N       5.00039    0.840630    0.758090   2.6426   68.31 -0.2318 -0.0140  0.2178  1454.5575  0.125536 -467.365337 -467.356521 -467.355577 -467.399935  30.964 -1467.885368 -1476.571975 -1485.461895 -1358.856934
130072  gdb_130073              c1c(nn(n1)C2CC2)N       5.49711    1.008050    0.915010   1.2296   77.66 -0.2052  0.0075  0.2127  1281.4671  0.138371 -414.175369 -414.167376 -414.166432 -414.208958  30.002 -1633.958762 -1644.051617 -1653.534533 -1518.175822
130073  gdb_130074                C1CC1n2nc(nn2)N       5.68720    1.024170    0.931620   2.3738   73.00 -0.2261 -0.0136  0.2126  1247.1920  0.126402 -430.219867 -430.212051 -430.211107 -430.253556  29.027 -1513.277487 -1522.592230 -1531.482150 -1403.934671
130074  gdb_130075              NC1=NN2C3CC3C2=C1       4.95514    1.307600    1.181780   2.6338   76.63 -0.2000  0.0048  0.2048  1041.6080  0.127292 -396.878904 -396.872080 -396.871136 -396.909829  27.727 -1596.871098 -1606.809586 -1615.699506 -1486.410061
130075  gdb_130076              NC1=NN2C3CC3C2=N1       5.04266    1.357500    1.230740   2.5506   71.47 -0.2122 -0.0102  0.2020   997.2598  0.115837 -412.943045 -412.936416 -412.935471 -412.973825  26.593 -1488.515981 -1497.687653 -1505.983949 -1384.341330
130076  gdb_130077               c1c2n(nc1N)C=CC2       5.09622    1.287850    1.036030   1.9794   80.60 -0.1854 -0.0056  0.1798  1106.0112  0.127693 -396.958016 -396.950939 -396.949995 -396.989220  28.256 -1646.514590 -1656.294318 -1665.184238 -1536.228628
130077  gdb_130078               C1C=Cn2c1nc(n2)N       5.21117    1.332430    1.069190   2.0260   74.94 -0.1982 -0.0180  0.1802  1063.7333  0.116260 -413.023162 -413.016302 -413.015357 -413.054187  27.118 -1538.790120 -1547.816837 -1556.113133 -1434.769208
130078  gdb_130079           c1cn2c(n1)[nH]c(n2)N       5.43868    1.363060    1.092360   4.2151   69.92 -0.2020  0.0258  0.2278  1024.2165  0.105190 -429.075153 -429.068325 -429.067381 -429.106073  26.790 -1422.810769 -1430.968386 -1438.672314 -1325.101343
130079  gdb_130080              c1cn2c(n1)oc(n2)N       5.51433    1.399570    1.117330   3.8907   65.75 -0.2162  0.0143  0.2305   993.1867  0.092697 -448.944659 -448.938134 -448.937190 -448.975408  25.414 -1353.195548 -1360.654748 -1367.765680 -1262.116382
130080  gdb_130081           c1cn2c([nH]1)nc(n2)N       5.44045    1.370250    1.095730   3.0565   70.36 -0.1949  0.0273  0.2222  1021.3572  0.105369 -429.083996 -429.077198 -429.076253 -429.114830  26.914 -1428.359831 -1436.536273 -1444.239574 -1330.596439
130081  gdb_130082                c1coc2n1nc(n2)N       5.51335    1.386360    1.108870   2.1795   66.39 -0.2086  0.0022  0.2108   997.5660  0.092905 -448.947439 -448.940985 -448.940041 -448.978097  25.315 -1354.940023 -1362.443776 -1369.554708 -1263.803754
130082  gdb_130083             c1nnc2n1nc([nH]2)N       5.60626    1.356800    1.094610   6.8738   65.64 -0.2320  0.0093  0.2413  1003.3715  0.093206 -445.106972 -445.100310 -445.099366 -445.137798  25.782 -1294.173307 -1301.545910 -1308.656842 -1202.782268
130083  gdb_130084                c1nnc2n1nc(o2)N       5.68280    1.393180    1.119760   6.5213   61.74 -0.2499 -0.0021  0.2478   972.6039  0.080636 -464.974906 -464.968533 -464.967589 -465.005554  24.463 -1223.571641 -1230.237042 -1236.754978 -1138.806471
130084  gdb_130085             c1n[nH]c2n1nc(n2)N       5.63666    1.367740    1.101640   1.1328   66.53 -0.2176  0.0030  0.2206   998.0355  0.094039 -445.122864 -445.116338 -445.115394 -445.153520  25.462 -1304.145680 -1311.603624 -1318.714556 -1212.647965
130085  gdb_130086                c1noc2n1nc(n2)N       5.63935    1.381660    1.110580   2.8235   63.32 -0.2327 -0.0280  0.2047   978.1962  0.080823 -464.970692 -464.964397 -464.963453 -465.001245  24.352 -1220.927319 -1227.641665 -1234.159601 -1136.102534
130086  gdb_130087              NC1=NN2CC(O)C2=C1       4.92997    1.099090    0.940690   1.2072   74.10 -0.2010  0.0174  0.2185  1205.7047  0.126507 -434.041552 -434.033707 -434.032763 -434.073923  29.848 -1562.258329 -1571.555502 -1580.445422 -1452.448647
130087  gdb_130088              NC1=NN2CC(O)C2=N1       4.99052    1.140750    0.969960   1.3604   69.23 -0.2101  0.0110  0.2211  1162.0019  0.114767 -450.103102 -450.095316 -450.094372 -450.135532  28.914 -1452.277337 -1460.722353 -1469.019277 -1348.882051
130088  gdb_130089               c1c2n(nc1N)CC=C2       5.09495    1.289840    1.037440   1.9745   80.33 -0.1905 -0.0212  0.1692  1103.6557  0.127975 -396.958762 -396.951675 -396.950731 -396.990062  28.039 -1646.982712 -1656.756164 -1665.646084 -1536.756991
130089  gdb_130090               C1C=Cc2n1nc(n2)N       5.20534    1.334630    1.070510   2.5763   74.97 -0.1999 -0.0333  0.1666  1062.0062  0.116705 -413.024796 -413.017961 -413.017017 -413.055887  26.796 -1539.815470 -1548.857874 -1557.154798 -1435.835973
130090  gdb_130091              C1Cn2c1c(c(n2)N)N       3.14337    1.509840    1.048860   2.8096   78.17 -0.1847  0.0316  0.2163  1115.5881  0.138939 -414.162461 -414.154248 -414.153304 -414.195208  30.953 -1625.858876 -1635.813679 -1645.296595 -1509.547573
130091  gdb_130092                c1c2n(nc1N)CCC2       4.63006    1.231750    0.996300   2.2837   80.25 -0.1899  0.0413  0.2312  1179.7931  0.152119 -398.166219 -398.158647 -398.157703 -398.198145  29.505 -1776.821226 -1788.067443 -1798.143355 -1653.617364
130092  gdb_130093                C1Cc2nc(nn2C1)N       4.71258    1.273360    1.025880   2.6049   75.34 -0.2014  0.0304  0.2319  1137.8882  0.140844 -414.233597 -414.226236 -414.225292 -414.265396  28.318 -1670.497356 -1680.986797 -1690.469713 -1553.591175
130093  gdb_130094                c1c(nn2c1NCC2)N       4.80277    1.255280    1.015120   3.0733   76.89 -0.1823  0.0515  0.2338  1141.4820  0.140674 -414.204033 -414.196609 -414.195665 -414.235705  29.088 -1651.945680 -1662.395588 -1671.878504 -1534.959805
130094  gdb_130095              C1Cn2c(nc(n2)N)N1       4.89582    1.301770    1.048590   3.3099   71.84 -0.1900  0.0438  0.2338  1097.9805  0.129442 -430.273894 -430.266690 -430.265746 -430.305396  27.893 -1547.179915 -1556.878694 -1565.768614 -1436.464737
130095  gdb_130096                c1c(nn2c1OCC2)N       4.85040    1.271670    1.026020   1.8584   72.57 -0.1921  0.0451  0.2372  1115.7012  0.127968 -434.078622 -434.071287 -434.070343 -434.110401  28.107 -1585.520088 -1595.137291 -1604.027211 -1475.338920
130096  gdb_130097                C1COc2n1nc(n2)N       4.93629    1.321230    1.061190   2.8796   67.55 -0.2016  0.0360  0.2375  1072.2549  0.116795 -450.147131 -450.140025 -450.139081 -450.178745  26.833 -1479.905930 -1488.777653 -1497.074577 -1375.998598
130097  gdb_130098             c1nc2[nH]c(nn2n1)N       5.56024    1.387500    1.112870   5.7058   65.57 -0.2284  0.0134  0.2418   993.0271  0.093875 -445.117892 -445.111306 -445.110362 -445.148677  25.313 -1301.025705 -1308.445999 -1315.556931 -1209.608939
130098  gdb_130099              c1nc2n(n1)nc(o2)N       5.63999    1.423800    1.137870   4.6997   61.65 -0.2391 -0.0001  0.2389   962.6491  0.081257 -464.985007 -464.978695 -464.977751 -465.015636  24.043 -1229.910110 -1236.613789 -1243.131725 -1145.133016
130099  gdb_130100             c1[nH]c2nc(nn2n1)N       5.55865    1.393670    1.115430   3.9053   66.55 -0.2069  0.0029  0.2097   990.8889  0.093908 -445.119864 -445.113346 -445.112402 -445.150526  25.443 -1302.263153 -1309.726117 -1316.837049 -1210.769203
130100  gdb_130101              c1nn2c(o1)nc(n2)N       5.63821    1.408430    1.127970   1.4546   62.77 -0.2212 -0.0247  0.1965   968.0146  0.081169 -464.982659 -464.976374 -464.975430 -465.013247  24.123 -1228.436719 -1235.157340 -1241.675276 -1143.633897
130101  gdb_130102             c1([nH]c2nnnn2n1)N       5.70774    1.379390    1.112980   8.4964   62.08 -0.2548 -0.0106  0.2442   975.0992  0.080957 -461.129737 -461.123236 -461.122292 -461.160462  24.778 -1159.854378 -1166.438830 -1172.956766 -1074.777335
130102  gdb_130103              c1(nn2c(o1)nnn2)N       5.78523    1.415630    1.138100   7.6548   58.38 -0.2664 -0.0244  0.2420   944.9714  0.068239 -480.994829 -480.988576 -480.987632 -481.025401  23.585 -1087.469332 -1093.320853 -1099.245793 -1009.033844
130103  gdb_130104             c1(nc2[nH]nnn2n1)N       5.71708    1.391990    1.120310   3.3193   63.90 -0.2296 -0.0329  0.1967   969.7368  0.081460 -461.136159 -461.129800 -461.128856 -461.166692  24.600 -1163.884240 -1170.557799 -1177.075735 -1078.686716
130104  gdb_130105              c1(nc2n(n1)nno2)N       5.65165    1.409460    1.128780   3.1200   61.59 -0.2450 -0.0675  0.1774   950.2693  0.067764 -480.987965 -480.981638 -480.980694 -481.018531  24.115 -1083.162110 -1088.967196 -1094.892136 -1004.722858
130105  gdb_130106               C(=O)n1c(nnc1N)N       2.47679    1.808980    1.052490   2.9878   66.34 -0.2149 -0.0486  0.1663  1045.4049  0.102707 -466.220605 -466.212643 -466.211699 -466.252856  29.733 -1377.407355 -1384.852750 -1392.556678 -1280.277120
130106  gdb_130107             c1cn2c(nnc2[nH]1)N       3.55955    1.733130    1.169320   5.3138   69.05 -0.1936  0.0121  0.2057   962.9644  0.104605 -429.064120 -429.057074 -429.056130 -429.095321  27.159 -1415.887462 -1423.908282 -1431.612210 -1318.354366
130107  gdb_130108             c1[nH]c2nnc(n2n1)N       3.55247    1.795110    1.194670   4.7095   65.19 -0.2048 -0.0095  0.1953   931.0369  0.093228 -445.101766 -445.095026 -445.094082 -445.132723  25.798 -1290.906495 -1298.230152 -1305.341084 -1199.597660
130108  gdb_130109             c1n[nH]c2n1c(nn2)N       3.63153    1.728690    1.174810   3.7004   65.07 -0.2100 -0.0153  0.1947   942.2958  0.093026 -445.099691 -445.092832 -445.091888 -445.130828  25.866 -1289.604414 -1296.853398 -1303.964330 -1198.408531
130109  gdb_130110             c1(nnc2n1nn[nH]2)N       3.61543    1.786430    1.197880   2.1976   62.09 -0.2221 -0.0497  0.1724   913.3335  0.080568 -461.113512 -461.106869 -461.105925 -461.144428  25.048 -1149.673044 -1156.168390 -1162.686326 -1064.715856
130110  gdb_130111                c1coc2n1c(nn2)N       3.64425    1.733990    1.178480   5.9923   64.75 -0.2178 -0.0097  0.2081   943.2115  0.092396 -448.928413 -448.921850 -448.920906 -448.959264  25.335 -1343.001037 -1350.436391 -1357.547323 -1251.985877
130111  gdb_130112                c1nn2c(nnc2o1)N       3.63806    1.791660    1.202600   4.5230   61.11 -0.2264 -0.0341  0.1923   912.6896  0.080672 -464.965375 -464.958956 -464.958011 -464.996171  24.294 -1217.590853 -1224.227388 -1230.744697 -1132.918554
130112  gdb_130113                c1noc2n1c(nn2)N       3.67935    1.728310    1.179390   5.8175   61.24 -0.2361 -0.0435  0.1926   926.4280  0.080177 -464.947559 -464.941116 -464.940172 -464.978374  24.422 -1206.411153 -1213.032628 -1219.550564 -1121.750776
130113  gdb_130114                c1(nnc2n1nno2)N       3.64673    1.788060    1.202050   4.0888   58.62 -0.2450 -0.0834  0.1616   898.2361  0.067279 -480.963539 -480.957105 -480.956161 -480.994355  24.087 -1067.834575 -1073.572518 -1079.497458  -989.552200
130114  gdb_130115              c1c(c(c(nn1)N)O)O       2.41728    1.878590    1.060770   4.4991   67.91 -0.2286 -0.0225  0.2061  1034.7394  0.102484 -470.028581 -470.020923 -470.019979 -470.060414  29.430 -1417.785677 -1425.422462 -1433.126390 -1320.753333
130115  gdb_130116             c1c([nH]nc1N)C2CC2       5.59286    0.927610    0.850240   2.3068   80.78 -0.1950  0.0324  0.2275  1370.7993  0.150189 -398.138401 -398.130048 -398.129104 -398.171670  31.915 -1759.365181 -1770.121313 -1780.197225 -1637.004064
130116  gdb_130117              NC1=NNC(=C1)C1CN1       4.53587    0.990060    0.864420   2.0406   77.12 -0.2033  0.0209  0.2242  1320.6598  0.139065 -414.178529 -414.170342 -414.169398 -414.211982  30.809 -1635.941691 -1645.912809 -1655.395725 -1520.073409
130117  gdb_130118              NC1=NNC(=C1)C1CO1       5.81712    0.948270    0.862470   1.9046   73.34 -0.2023  0.0170  0.2193  1306.5729  0.126448 -434.061237 -434.053296 -434.052352 -434.093971  29.824 -1574.610844 -1583.847776 -1592.737696 -1465.028947
130118  gdb_130119             c1c(n[nH]c1N2CC2)N       4.86782    1.028150    0.889160   2.1399   77.02 -0.1914  0.0418  0.2332  1288.1614  0.138325 -414.172977 -414.164737 -414.163793 -414.206211  31.017 -1632.457761 -1642.395621 -1651.878537 -1516.452055
130119  gdb_130120               NC1=CC(N)=NNC1=N       3.23369    1.394940    0.976180   1.8735   80.24 -0.1797 -0.0165  0.1632  1148.2816  0.127522 -430.273739 -430.265638 -430.264694 -430.305822  32.180 -1547.082651 -1556.218555 -1565.108475 -1436.732056
130120  gdb_130121        NC1=NC(N)=[NH+][N-]C1=N       3.29380    1.473360    1.019040   5.1929   77.72 -0.1636 -0.0263  0.1374  1094.1222  0.115868 -446.319693 -446.311856 -446.310912 -446.351655  30.779 -1427.315029 -1435.727414 -1444.024338 -1323.265879
130121  gdb_130122             NC1=NNC(=N)C(O)=C1       3.32210    1.396560    0.984380   2.2642   75.15 -0.1950 -0.0285  0.1664  1122.3850  0.115645 -450.154791 -450.147243 -450.146298 -450.186473  29.972 -1484.712649 -1493.307013 -1501.603309 -1380.847987
130122  gdb_130123               NC1=NNC(=N)C=C1O       3.18159    1.415700    0.980720   3.0248   75.20 -0.1859 -0.0324  0.1535  1125.8500  0.114794 -450.141339 -450.133429 -450.132485 -450.173390  31.098 -1476.271398 -1484.638603 -1492.935527 -1372.638287
130123  gdb_130124               NC1=NNC(=N)N1C=O       2.35870    1.851230    1.043910   4.6834   67.63 -0.2122 -0.0297  0.1825  1052.2206  0.102479 -466.205179 -466.197225 -466.196281 -466.237684  29.518 -1367.727402 -1375.177816 -1382.881744 -1270.756553
130124  gdb_130125       NC1=N[N-]C(=[NH2+])N=C1N       3.22083    1.471810    1.014590   3.4320   74.90 -0.2027 -0.0303  0.1724  1102.6696  0.115803 -446.345685 -446.337821 -446.336877 -446.377533  31.052 -1443.625243 -1452.020685 -1460.317609 -1339.504557
130125  gdb_130126               NC1=NNC(=N)NC1=O       3.26178    1.471040    1.014620   2.7585   70.19 -0.2087 -0.0446  0.1641  1079.7270  0.103634 -466.229205 -466.221382 -466.220438 -466.261497  29.904 -1382.803933 -1390.336551 -1398.040479 -1285.699425
130126  gdb_130127             C1CC1c2[nH]nc(n2)N       4.21295    1.073940    0.918380   2.2197   76.17 -0.2044  0.0249  0.2293  1269.5717  0.139144 -414.211146 -414.203145 -414.202201 -414.244065  30.427 -1656.409152 -1666.496987 -1675.979903 -1540.205780
130127  gdb_130128              NC1=NNC(=N1)C1CN1       4.25711    1.090600    0.926270   0.8829   72.70 -0.2125  0.0106  0.2231  1233.6644  0.128112 -430.250966 -430.243152 -430.242208 -430.283701  29.333 -1532.792389 -1542.108388 -1550.998308 -1422.850930
130128  gdb_130129              NC1=NNC(=N1)C1CO1       5.74459    0.992840    0.895960   2.2819   68.52 -0.2128  0.0055  0.2183  1251.5774  0.115067 -450.129425 -450.121726 -450.120781 -450.161947  28.616 -1468.795256 -1477.294865 -1485.591162 -1365.457701
130129  gdb_130130             C1CN1c2[nH]nc(n2)N       4.36719    1.123480    0.960860   1.6609   72.30 -0.2080  0.0239  0.2320  1205.7480  0.127301 -430.245532 -430.237657 -430.236712 -430.279498  29.393 -1529.382505 -1538.660226 -1547.549518 -1420.213509
130130  gdb_130131             NC1=NNC(=O)C(=N)N1       3.21582    1.462770    1.007310   4.7169   69.49 -0.2178 -0.0336  0.1842  1084.9728  0.104358 -466.226202 -466.218595 -466.217651 -466.258239  29.102 -1380.919523 -1388.587683 -1396.291611 -1283.655001
130131  gdb_130132             NC1=NNC(=O)C(=N)O1       3.15945    1.512630    1.024090   5.6189   65.79 -0.2250 -0.0473  0.1777  1057.9822  0.090647 -486.087218 -486.079557 -486.078613 -486.119636  28.594 -1305.976751 -1312.722473 -1319.833405 -1215.688873
130132  gdb_130133            c1c(c(=O)[nH]nc1N)N       3.25270    1.400020    0.980330   3.5788   74.50 -0.1972 -0.0260  0.1712  1125.9253  0.115688 -450.180258 -450.172394 -450.171450 -450.212170  30.863 -1500.693421 -1509.089492 -1517.386415 -1396.973086
130133  gdb_130134          c1(c(=O)[nH]nc(n1)N)N       3.25687    1.479400    1.018190   2.4002   69.80 -0.2030 -0.0372  0.1658  1076.6640  0.104079 -466.243622 -466.235857 -466.234913 -466.275544  29.956 -1391.850730 -1399.419744 -1407.123672 -1294.514044
130134  gdb_130135            c1c(c(n[nH]c1=O)N)O       3.21368    1.413060    0.982440   4.4218   69.27 -0.2071 -0.0416  0.1656  1102.3207  0.103027 -470.049720 -470.042116 -470.041172 -470.081527  29.660 -1431.050590 -1438.721260 -1446.425188 -1334.001930
130135  gdb_130136           C(=O)n1c(n[nH]c1=O)N       2.37844    1.856070    1.045950   5.4221   62.15 -0.2298 -0.0400  0.1898  1033.0992  0.090255 -486.115637 -486.107635 -486.106691 -486.148379  28.659 -1323.809929 -1330.341670 -1337.452602 -1233.725365
130136  gdb_130137          c1(c(n[nH]c(=O)n1)N)N       3.22242    1.476450    1.016220   6.1430   69.56 -0.2236 -0.0521  0.1715  1077.5758  0.104161 -466.234212 -466.226634 -466.225690 -466.266111  29.332 -1385.945870 -1393.632228 -1401.336156 -1288.594752
130137  gdb_130138          c1(c(nc(=O)[nH]n1)O)N       3.24428    1.484410    1.019470   4.8624   65.22 -0.2211 -0.0598  0.1614  1056.6420  0.091563 -486.113917 -486.106525 -486.105581 -486.145726  28.333 -1322.730614 -1329.645135 -1336.756067 -1232.060583
130138  gdb_130139               NC1=NNC(=O)NC1=N       3.27355    1.461430    1.011140   2.0077   69.66 -0.2145 -0.0378  0.1766  1077.8779  0.104071 -466.236846 -466.229211 -466.228266 -466.268858  29.486 -1387.598729 -1395.249319 -1402.952619 -1290.318519
130139  gdb_130140      c1(c(=O)[nH]c(=O)[nH]n1)N       3.28659    1.468480    1.015630   2.5708   64.44 -0.2250 -0.0522  0.1728  1057.6819  0.091937 -486.138849 -486.131381 -486.130436 -486.170727  28.428 -1338.375668 -1345.242499 -1352.352804 -1247.748936
130140  gdb_130141            C#Cc1c(c(n[nH]1)N)N       3.41790    1.286060    0.937610   1.1596   80.71 -0.1904 -0.0068  0.1836  1177.0157  0.113536 -412.973911 -412.964918 -412.963974 -413.007196  33.293 -1507.884674 -1515.572914 -1523.869838 -1405.281933
130141  gdb_130142          C(#N)c1c(c(n[nH]1)N)N       3.41872    1.292420    0.940940   3.2970   74.34 -0.2095 -0.0285  0.1810  1149.1454  0.103412 -429.078436 -429.069899 -429.068954 -429.111440  31.033 -1424.870881 -1431.956085 -1439.659386 -1328.469183
130142  gdb_130143          C(=O)c1c(c(n[nH]1)N)N       3.39497    1.246220    0.914740   3.3986   75.07 -0.2049 -0.0503  0.1547  1191.6212  0.114405 -450.155130 -450.146571 -450.145627 -450.188120  31.420 -1484.925375 -1492.885327 -1501.182251 -1381.881495
130143  gdb_130144              C#CCc1cc(n[nH]1)N       5.87468    0.902300    0.787410   2.0288   77.50 -0.1996  0.0335  0.2330  1386.6409  0.125127 -396.917268 -396.908584 -396.907640 -396.951584  32.247 -1620.944853 -1629.716174 -1638.606094 -1512.611700
130144  gdb_130145              C#CCc1[nH]nc(n1)N       6.06079    0.930050    0.811000   1.8862   72.78 -0.2112  0.0212  0.2324  1337.5156  0.113886 -412.987083 -412.978712 -412.977768 -413.020630  30.943 -1516.150223 -1524.228774 -1532.525698 -1413.711889
130145  gdb_130146              c1c([nH]nc1N)CC#N       5.91188    0.901870    0.790890   3.5787   72.63 -0.2115  0.0146  0.2261  1355.8330  0.114773 -413.023588 -413.015263 -413.014319 -413.057674  30.229 -1539.057439 -1547.164855 -1555.461779 -1436.957332
130146  gdb_130147            C(C#N)c1[nH]nc(n1)N       6.11876    0.931780    0.813450   2.3419   67.98 -0.2235  0.0035  0.2270  1306.4793  0.103461 -429.092649 -429.084618 -429.083674 -429.126142  28.950 -1433.789667 -1441.192390 -1448.896318 -1337.694821
130147  gdb_130148              c1c([nH]nc1N)CC=O       5.30029    0.843890    0.779260   2.2738   74.28 -0.2075 -0.0328  0.1747  1420.7611  0.125030 -434.095919 -434.087197 -434.086253 -434.130838  31.193 -1596.374111 -1605.120959 -1614.010879 -1488.163321
130148  gdb_130149            C(C=O)c1[nH]nc(n1)N       4.68972    0.875350    0.803910   2.4745   69.21 -0.2180 -0.0351  0.1829  1378.9688  0.113710 -450.164655 -450.156202 -450.155258 -450.199491  29.947 -1490.902398 -1498.928866 -1507.225790 -1389.016899
130149  gdb_130150               c1c([nH]nc1N)CCO       5.27113    0.745580    0.691930   2.6726   75.72 -0.1983  0.0335  0.2318  1606.5269  0.149087 -435.282543 -435.273222 -435.272277 -435.317609  33.719 -1713.139731 -1723.287806 -1733.363091 -1591.650223
130150  gdb_130151             C(CO)c1[nH]nc(n1)N       4.72118    0.802970    0.719520   2.0004   71.40 -0.2109  0.0202  0.2311  1530.4877  0.138018 -451.352759 -451.343793 -451.342848 -451.387497  32.359 -1608.596731 -1618.078392 -1627.560681 -1493.278775
130151  gdb_130152           C(c1c(c(n[nH]1)N)N)O       3.12402    1.187860    0.901260   1.9046   73.05 -0.1880  0.0231  0.2111  1258.2363  0.137570 -451.330657 -451.321101 -451.320157 -451.365699  34.290 -1594.727527 -1603.838958 -1613.321874 -1479.600334
130152  gdb_130153           C(c1c(c(n[nH]1)N)O)O       3.20597    1.185300    0.899190   1.0392   68.64 -0.2056  0.0193  0.2249  1242.2132  0.125412 -471.208149 -471.199008 -471.198064 -471.242437  32.923 -1530.123593 -1538.606887 -1547.496807 -1421.260822
130153  gdb_130154              C#Cc1c([nH]nc1N)N       2.05207    1.893790    0.987490   2.9063   78.24 -0.1974  0.0227  0.2201  1125.2968  0.113558 -412.981270 -412.972377 -412.971433 -413.014258  33.597 -1512.502513 -1520.253504 -1528.550428 -1409.713401
130154  gdb_130155            C(#N)c1c([nH]nc1N)N       2.04856    1.917220    0.992610   4.6414   72.07 -0.2134  0.0051  0.2185  1099.1754  0.103545 -429.089451 -429.081031 -429.080087 -429.122194  31.272 -1431.782893 -1438.941515 -1446.645443 -1335.217415
130155  gdb_130156             C(c1c([nH]nc1N)N)O       2.23772    1.600860    0.971250   2.7627   72.10 -0.1908  0.0426  0.2334  1171.9785  0.138128 -451.336447 -451.327306 -451.326362 -451.369944  34.159 -1598.360804 -1607.732651 -1617.215567 -1482.264109
130156  gdb_130157            C(=N)Nc1[nH]nc(n1)N       5.68912    1.011560    0.859620   3.6858   72.23 -0.1987 -0.0051  0.1936  1270.4249  0.116570 -446.346314 -446.338435 -446.337491 -446.378700  29.672 -1444.019946 -1452.405976 -1460.702900 -1340.236860
130157  gdb_130158              c1c(n[nH]c1NC=O)N       3.94312    1.059490    0.836050   3.5167   72.20 -0.2001 -0.0055  0.1946  1287.1607  0.114415 -450.165571 -450.157036 -450.156092 -450.199143  30.880 -1491.477196 -1499.452208 -1507.749132 -1388.798526
130158  gdb_130159            C(=O)Nc1[nH]nc(n1)N       5.76457    1.011530    0.861260   2.9785   67.47 -0.2099 -0.0217  0.1882  1245.3407  0.104130 -466.245221 -466.237507 -466.236563 -466.277560  28.593 -1392.854117 -1400.455133 -1408.159061 -1295.779102
130159  gdb_130160              C#Cc1c(n[nH]c1O)N       2.07565    1.887780    0.989650   1.6839   73.58 -0.2052  0.0205  0.2258  1104.5665  0.101299 -432.859407 -432.850876 -432.849932 -432.892139  32.229 -1448.303322 -1455.392919 -1463.096847 -1352.091132
130160  gdb_130161             C(c1c(n[nH]c1O)N)O       2.38899    1.570220    0.972620   2.3833   67.47 -0.1991  0.0443  0.2434  1147.5974  0.126217 -471.217492 -471.208892 -471.207948 -471.250524  32.270 -1535.986410 -1544.809186 -1553.699106 -1426.335487
130161  gdb_130162               NC1=NNC(O)=CC1=N       3.29190    1.391450    0.979370   3.5796   75.71 -0.1907 -0.0102  0.1805  1123.0132  0.114445 -450.142746 -450.134624 -450.133679 -450.174917  31.558 -1477.154303 -1485.388477 -1493.684773 -1373.596493
130162  gdb_130163            c1c(=O)c(n[nH]c1O)N       3.31227    1.398300    0.983790   5.1072   69.75 -0.2065 -0.0189  0.1876  1101.3060  0.101908 -470.041760 -470.033555 -470.032611 -470.074311  30.790 -1426.055618 -1433.349155 -1441.053083 -1329.473825
130163  gdb_130164               NC1=NNC(O)=NC1=N       3.31648    1.468860    1.018510   2.0604   69.86 -0.2077 -0.0168  0.1909  1073.0877  0.103822 -466.220886 -466.213216 -466.212272 -466.252802  29.719 -1377.583685 -1385.212312 -1392.916240 -1280.243234
130164  gdb_130165               NC1=NNC(OC=N)=C1       5.38644    0.878540    0.765240   1.9295   72.13 -0.2087 -0.0009  0.2077  1408.0813  0.114032 -450.134150 -450.125763 -450.124819 -450.167704  30.478 -1471.760236 -1479.828119 -1488.125043 -1369.070271
130165  gdb_130166               NC1=NNC(OC=N)=N1       5.08847    0.947560    0.799520   1.6686   67.76 -0.2162 -0.0049  0.2112  1335.8629  0.102953 -466.208130 -466.200014 -466.199069 -466.241437  29.141 -1369.579181 -1376.927938 -1384.631239 -1273.111595
130166  gdb_130167              c1c(n[nH]c1OC=O)N       5.47990    0.867220    0.764760   2.2131   66.85 -0.2160 -0.0190  0.1969  1384.4228  0.101692 -470.035768 -470.027562 -470.026617 -470.069140  29.503 -1422.295584 -1429.588494 -1437.291794 -1326.228976
130167  gdb_130168            C(=O)Oc1[nH]nc(n1)N       5.11214    0.939570    0.794780   2.3303   62.83 -0.2239 -0.0259  0.1980  1314.4541  0.090478 -486.108137 -486.100151 -486.099206 -486.141489  28.252 -1319.103612 -1325.645393 -1332.755697 -1229.401828
130168  gdb_130169              C1C=Cc2c1[nH]nc2N       3.38917    1.573960    1.083660   1.9043   78.28 -0.1896  0.0028  0.1925  1059.8174  0.128055 -396.952259 -396.945026 -396.944082 -396.983537  28.825 -1642.902021 -1652.583857 -1661.473777 -1532.662495
130169  gdb_130170          c1c[nH]c2c1c(n[nH]2)N       3.50339    1.612090    1.106500   3.1180   73.73 -0.1827  0.0375  0.2202  1020.3128  0.116803 -413.011174 -413.003887 -413.002942 -413.042392  28.895 -1531.267542 -1540.026313 -1548.322609 -1427.367739
130170  gdb_130171             c1coc2c1c(n[nH]2)N       3.59955    1.612410    1.115360   1.4518   69.25 -0.1966  0.0206  0.2171   999.2945  0.104177 -432.879831 -432.872649 -432.871704 -432.911351  27.471 -1461.119566 -1469.055672 -1476.758973 -1364.146835
130171  gdb_130172          c1c2c(n[nH]c2[nH]n1)N       3.58813    1.605330    1.111170   2.0086   69.30 -0.2004  0.0149  0.2153   998.4650  0.105489 -429.050220 -429.043103 -429.042159 -429.081396  27.562 -1407.165087 -1415.141354 -1422.845282 -1309.616303
130172  gdb_130173             c1c2c(n[nH]c2on1)N       3.64438    1.604980    1.115860   2.4731   65.68 -0.2184 -0.0102  0.2083   981.4421  0.092467 -448.904052 -448.897216 -448.896272 -448.935090  26.318 -1327.714290 -1334.978334 -1342.089266 -1236.816474
130173  gdb_130174            C1C=Cc2c1c(n[nH]2)N       3.38419    1.581740    1.086840   1.9375   78.82 -0.1954 -0.0116  0.1838  1054.7181  0.128082 -396.953951 -396.946732 -396.945787 -396.985210  28.761 -1643.963766 -1653.654387 -1662.543680 -1533.712317
130174  gdb_130175             C1Cc2c([nH]nc2N)C1       3.15675    1.502130    1.042760   2.1127   78.87 -0.1953  0.0390  0.2344  1128.8643  0.152137 -398.159674 -398.151930 -398.150986 -398.191661  30.252 -1772.714180 -1783.852465 -1793.928377 -1649.548596
130175  gdb_130176             C1CNc2c1c(n[nH]2)N       3.26007    1.520010    1.056880   2.3357   75.45 -0.1829  0.0558  0.2386  1096.2520  0.140605 -414.196943 -414.189177 -414.188232 -414.228952  29.957 -1647.496642 -1657.731941 -1667.214229 -1530.722237
130176  gdb_130177             C1COc2c1c(n[nH]2)N       3.32513    1.529060    1.064010   2.3287   71.03 -0.1938  0.0566  0.2505  1073.9593  0.127905 -434.073762 -434.066068 -434.065124 -434.106010  29.009 -1582.470394 -1591.862321 -1600.752241 -1472.583528
130177  gdb_130178             C1c2c([nH]nc2N)CO1       3.30453    1.502470    1.048090   1.2374   71.62 -0.2068  0.0295  0.2363  1082.0344  0.127752 -434.069543 -434.061848 -434.060904 -434.101874  28.769 -1579.822933 -1589.214233 -1598.104153 -1469.988151
130178  gdb_130179        c1[nH]c2c(n1)c(n[nH]2)N       3.49734    1.675200    1.134770   3.9693   69.76 -0.1952  0.0223  0.2175   983.9534  0.105436 -429.066390 -429.059362 -429.058418 -429.097441  27.552 -1417.311908 -1425.344023 -1433.047951 -1319.684685
130179  gdb_130180             c1nc2c(n[nH]c2o1)N       3.58873    1.671100    1.141650   1.6385   65.42 -0.2084  0.0008  0.2092   964.7717  0.092658 -448.934783 -448.927804 -448.926859 -448.966134  26.334 -1346.998269 -1354.172580 -1361.282884 -1256.296863
130180  gdb_130181          c12c(n[nH]c1[nH]nn2)N       3.55927    1.670320    1.138440   3.6384   66.15 -0.2120 -0.0113  0.2007   964.3349  0.092941 -445.082371 -445.075345 -445.074401 -445.113525  26.882 -1278.735958 -1285.880148 -1292.991080 -1187.550742
130181  gdb_130182               NC1=NNC2=C1N=NO2       2.07743    2.012250    1.024000   3.7009   70.53 -0.2128 -0.0834  0.1295  1039.2254  0.078388 -464.985937 -464.978035 -464.977091 -465.018602  28.298 -1230.493693 -1236.199633 -1242.717569 -1146.994208
130182  gdb_130183            c1c[nH]c2c1[nH]nc2N       3.44790    1.638340    1.113320   2.2248   74.36 -0.1850  0.0207  0.2056  1016.3608  0.116778 -413.013465 -413.005933 -413.004989 -413.045142  28.910 -1532.705165 -1541.310196 -1549.607120 -1429.093389
130183  gdb_130184          c1[nH]c2c(n[nH]c2n1)N       3.57856    1.644660    1.129460   3.1226   69.86 -0.1997  0.0066  0.2063   987.8784  0.105720 -429.071511 -429.064426 -429.063482 -429.102707  27.287 -1420.525381 -1428.521728 -1436.225656 -1322.989147
130184  gdb_130185               C1CNc2c1[nH]nc2N       3.17765    1.553090    1.066230   2.2144   75.48 -0.1842  0.0362  0.2204  1091.2957  0.140717 -414.192509 -414.184853 -414.183909 -414.224392  29.742 -1644.714267 -1655.018592 -1664.501508 -1527.860796
130185  gdb_130186        c1c2c(c(n[nH]2)N)[nH]n1       3.52938    1.632270    1.118600   1.3123   69.98 -0.1991 -0.0040  0.1951   994.2195  0.105385 -429.049172 -429.041840 -429.040895 -429.080850  27.548 -1406.507458 -1414.348810 -1422.052111 -1309.273683
130186  gdb_130187               c1coc2c1[nH]nc2N       3.44894    1.677880    1.130580   1.9123   70.22 -0.1982  0.0018  0.2000   990.0481  0.104543 -432.879425 -432.872360 -432.871415 -432.910694  27.241 -1460.864797 -1468.874322 -1476.577623 -1363.734562
130187  gdb_130188           c1nc2c(o1)c(n[nH]2)N       3.57797    1.680180    1.145200   1.3202   65.86 -0.2113 -0.0155  0.1957   963.1908  0.093247 -448.936999 -448.930233 -448.929289 -448.968004  25.861 -1348.388829 -1355.696799 -1362.807731 -1257.470305
130188  gdb_130189               C1COc2c1[nH]nc2N       3.20633    1.583080    1.078530   2.6739   71.87 -0.1865  0.0313  0.2177  1066.4717  0.127710 -434.066351 -434.058643 -434.057699 -434.098439  29.145 -1577.819925 -1587.203067 -1596.092987 -1467.832657
130189  gdb_130190             C1Oc2c(n[nH]c2O1)N       3.39150    1.603350    1.102370   1.3867   64.12 -0.1923  0.0396  0.2319  1011.9782  0.103482 -469.975792 -469.968362 -469.967418 -470.007532  27.849 -1384.660104 -1392.439961 -1400.143889 -1287.569402
130190  gdb_130191           c1c2c(c(n[nH]2)N)on1       3.51296    1.667540    1.132460   2.6715   66.55 -0.2138 -0.0303  0.1836   971.2575  0.092379 -448.898420 -448.891427 -448.890483 -448.929770  26.331 -1324.180159 -1331.345685 -1338.456617 -1233.478126
130191  gdb_130192             c12c(n[nH]c1nno2)N       3.61502    1.671440    1.144650   3.0534   63.56 -0.2260 -0.0600  0.1660   947.0194  0.079604 -464.937695 -464.930728 -464.929784 -464.968956  26.037 -1200.221404 -1206.514064 -1213.032000 -1115.840896
130192  gdb_130193             c1cn2c(n[nH]c2n1)N       3.53324    1.760570    1.177670   3.3149   69.18 -0.1976  0.0164  0.2140   955.9034  0.104945 -429.073346 -429.066300 -429.065356 -429.104604  27.038 -1421.676860 -1429.697680 -1437.401608 -1324.179532
130193  gdb_130194             c1nc2[nH]nc(n2n1)N       3.52426    1.832470    1.207000   2.5325   64.80 -0.2189  0.0054  0.2242   921.8302  0.093569 -445.119113 -445.112201 -445.111257 -445.150421  25.777 -1301.791893 -1309.007619 -1316.118551 -1210.703314
130194  gdb_130195             c1nnc2n1c(n[nH]2)N       3.58782    1.752460    1.180040   5.3948   64.97 -0.2164 -0.0060  0.2105   937.2585  0.092926 -445.102308 -445.095481 -445.094537 -445.133363  26.012 -1291.246605 -1298.515669 -1305.626601 -1199.999266
130195  gdb_130196             c1(n[nH]c2n1nnn2)N       3.58043    1.815570    1.206060   5.2135   61.35 -0.2357 -0.0267  0.2090   906.6166  0.080523 -461.127811 -461.120965 -461.120021 -461.159053  25.295 -1158.645795 -1165.013757 -1171.531693 -1073.893175
130196  gdb_130197               NC1=NNC=C(O)C1=N       2.44988    1.839110    1.051230   4.3362   76.38 -0.1755 -0.0127  0.1628  1056.6447  0.114749 -450.137448 -450.129328 -450.128384 -450.169571  31.560 -1473.829761 -1482.065189 -1490.362113 -1370.241830
130197  gdb_130198          c1c(c(=O)c(n[nH]1)N)O       2.46314    1.844980    1.055510   5.1639   71.18 -0.1918 -0.0271  0.1647  1038.9682  0.102588 -470.032142 -470.024293 -470.023349 -470.064062  30.371 -1420.020237 -1427.537167 -1435.241095 -1323.042486
130198  gdb_130199           c1c(c(n[nH]1)N)C2CC2       2.98678    1.337270    0.978020   1.7851   78.29 -0.1962  0.0365  0.2326  1199.4760  0.150312 -398.136525 -398.128213 -398.127268 -398.169775  31.777 -1758.187974 -1768.969834 -1779.045118 -1635.814934
130199  gdb_130200                NC1=NNC=C1C1CN1       3.01076    1.355690    0.985980   1.8032   74.59 -0.2040  0.0265  0.2305  1166.3001  0.139131 -414.175478 -414.167273 -414.166329 -414.209050  30.776 -1634.027161 -1643.986984 -1653.469900 -1518.233553
130200  gdb_130201                NC1=NNC=C1C1CO1       3.11079    1.289710    0.969320   0.2134   71.85 -0.2052  0.0251  0.2303  1174.3350  0.126257 -434.058051 -434.049980 -434.049036 -434.091207  29.973 -1572.611600 -1581.766956 -1590.656876 -1463.294512
130201  gdb_130202                C#CCc1c[nH]nc1N       3.16799    1.247760    0.982430   1.7984   76.35 -0.2001  0.0296  0.2297  1178.3067  0.125370 -396.915868 -396.907317 -396.906373 -396.949146  32.239 -1620.066341 -1628.921120 -1637.811040 -1511.081833
130202  gdb_130203            c1c(c(n[nH]1)N)CC#N       3.19877    1.259360    0.985650   4.0158   71.38 -0.2139  0.0141  0.2281  1148.6395  0.115110 -413.024409 -413.016222 -413.015278 -413.057663  30.082 -1539.572624 -1547.766636 -1556.063560 -1436.950429
130203  gdb_130204            c1c(c(n[nH]1)N)CC=O       3.28001    1.240170    0.952490   3.5514   72.52 -0.2007 -0.0248  0.1760  1178.2717  0.125048 -434.094795 -434.086113 -434.085169 -434.129028  31.414 -1595.668791 -1604.440739 -1613.330659 -1487.027530
130204  gdb_130205             c1c(c(n[nH]1)N)CCO       3.18921    1.210150    0.910120   2.1798   74.73 -0.1844  0.0411  0.2256  1248.1493  0.149646 -435.281658 -435.272731 -435.271787 -435.315739  33.420 -1712.584385 -1722.979699 -1733.055611 -1590.476781
130205  gdb_130206           c1c(c(n[nH]1)N)N2CC2       3.02359    1.444240    1.029310   1.7786   75.63 -0.1865  0.0374  0.2239  1131.6878  0.138365 -414.168410 -414.160191 -414.159247 -414.201443  31.029 -1629.591927 -1639.542965 -1649.025881 -1513.460092
130206  gdb_130207            c1c(c(n[nH]1)N)NC=N       3.14917    1.276950    0.911900   1.4696   75.58 -0.1909  0.0245  0.2154  1213.5349  0.127552 -430.265002 -430.256598 -430.255654 -430.298152  31.232 -1541.600105 -1550.545874 -1559.435794 -1431.919062
130207  gdb_130208            c1c(c(n[nH]1)N)NC=O       3.16995    1.278450    0.914710   2.1855   70.76 -0.2079  0.0092  0.2171  1187.6126  0.115271 -450.167352 -450.159163 -450.158219 -450.200439  29.977 -1492.594790 -1500.786920 -1509.083844 -1389.611778
130208  gdb_130209                 NC1=NNC=C1OC=N       3.41331    1.165580    0.911200   2.5465   70.05 -0.2132  0.0123  0.2255  1219.4384  0.114156 -450.130145 -450.121735 -450.120791 -450.164178  30.344 -1469.247063 -1477.300513 -1485.597437 -1366.857674
130209  gdb_130210            c1c(c(n[nH]1)N)OC=O       3.38411    1.150390    0.899150   3.4972   65.35 -0.2188 -0.0027  0.2161  1207.4155  0.101852 -470.033250 -470.025018 -470.024073 -470.067145  29.381 -1420.715517 -1427.992111 -1435.695411 -1324.977096
130210  gdb_130211               NC1=NNN=C(N)C1=N       2.52302    1.848620    1.070560   1.4444   77.53 -0.1827 -0.0313  0.1515  1046.0456  0.115998 -446.300727 -446.292836 -446.291891 -446.332632  31.056 -1415.413693 -1423.792193 -1432.088490 -1311.328775
130211  gdb_130212            c1(=O)c(n[nH]nc1N)N       2.52649    1.883500    1.080750   2.4451   72.54 -0.1921 -0.0442  0.1479  1021.9807  0.103740 -466.202156 -466.194419 -466.193475 -466.233900  30.227 -1365.830442 -1373.417026 -1381.120954 -1268.382059
130212  gdb_130213             C1CC1c2c(n[nH]n2)N       3.09036    1.312120    0.991710   1.3801   75.44 -0.2087  0.0080  0.2167  1184.3058  0.138719 -414.181118 -414.172907 -414.171963 -414.214809  30.601 -1637.566312 -1647.522369 -1657.005285 -1521.847377
130213  gdb_130214                NC1=NNN=C1C1CN1       3.14857    1.321250    0.996760   2.4918   71.92 -0.2143 -0.0027  0.2116  1154.6966  0.127749 -430.221281 -430.213298 -430.212354 -430.254382  29.507 -1514.164784 -1523.374734 -1532.264654 -1404.452993
130214  gdb_130215                NC1=NNN=C1C1CO1       3.24332    1.429960    1.058950   1.8175   67.79 -0.2090  0.0003  0.2092  1076.3539  0.114867 -450.102714 -450.094980 -450.094036 -450.135388  28.843 -1452.033863 -1460.511510 -1468.808434 -1348.791690
130215  gdb_130216              C#CCc1c(n[nH]n1)N       3.20607    1.289340    0.994460   0.9763   72.35 -0.2143  0.0041  0.2184  1144.7765  0.113822 -412.959879 -412.951532 -412.950588 -412.992999  31.038 -1499.079468 -1507.173079 -1515.470003 -1396.373187
130216  gdb_130217            C(C#N)c1c(n[nH]n1)N       3.24747    1.306660    0.998030   2.4241   67.42 -0.2278 -0.0112  0.2166  1113.5415  0.103530 -429.067488 -429.059514 -429.058570 -429.100506  28.904 -1418.000913 -1425.439404 -1433.143332 -1321.608000
130217  gdb_130218            C(C=O)c1c(n[nH]n1)N       3.06231    1.368790    1.032690   1.1868   68.81 -0.2141 -0.0420  0.1721  1102.9188  0.114135 -450.140798 -450.132584 -450.131640 -450.174004  29.661 -1475.931916 -1484.108358 -1492.405282 -1373.023577
130218  gdb_130219             C(CO)c1c(n[nH]n1)N       3.17247    1.252410    0.931020   1.9648   70.83 -0.1988  0.0153  0.2141  1209.4946  0.138205 -451.327292 -451.318612 -451.317668 -451.361185  32.141 -1592.615959 -1602.277088 -1611.760004 -1476.767758
130219  gdb_130220             C1CN1c2c(n[nH]n2)N       3.06756    1.458730    1.049570   0.7079   72.20 -0.2001  0.0116  0.2117  1106.0495  0.126955 -430.215632 -430.207598 -430.206653 -430.248573  29.786 -1510.619986 -1519.797933 -1528.687225 -1400.807793
130220  gdb_130221            C(=N)Nc1c(n[nH]n1)N       3.22742    1.408860    1.016410   2.3524   71.84 -0.1937 -0.0007  0.1929  1103.3709  0.116340 -446.313484 -446.305578 -446.304634 -446.345941  29.735 -1423.418825 -1431.787913 -1440.084837 -1319.680292
130221  gdb_130222            C(=O)Nc1c(n[nH]n1)N       3.28052    1.417860    1.019070   2.2592   67.16 -0.2063 -0.0127  0.1937  1078.1680  0.104080 -466.215015 -466.207312 -466.206368 -466.247401  28.584 -1373.899580 -1381.507499 -1389.211427 -1276.854058
130222  gdb_130223                 NC1=NNN=C1OC=N       3.51433    1.153650    0.876020   1.8394   67.84 -0.2156 -0.0089  0.2067  1232.6289  0.102408 -466.176523 -466.168136 -466.167192 -466.210284  29.525 -1349.745504 -1356.924207 -1364.628135 -1253.562807
130223  gdb_130224            C(=O)Oc1c(n[nH]n1)N       3.48229    1.150780    0.881680   3.2101   62.49 -0.2273 -0.0167  0.2106  1203.9669  0.090214 -486.078034 -486.069946 -486.069002 -486.111380  28.406 -1300.213708 -1306.691484 -1313.802416 -1210.508159
130224  gdb_130225                c1c(onc1N)C2CC2       5.72229    0.954610    0.875400   3.0111   77.89 -0.2221  0.0079  0.2300  1327.2978  0.137445 -417.996354 -417.988368 -417.987424 -418.029255  30.502 -1682.500349 -1692.598223 -1702.081139 -1566.645872
130225  gdb_130226              NC1=NOC(=C1)C1CN1       5.86471    0.961790    0.879210   2.6753   74.36 -0.2278 -0.0055  0.2223  1294.9072  0.126372 -434.035133 -434.027327 -434.026382 -434.067831  29.462 -1558.230349 -1567.551995 -1576.441287 -1448.625862
130226  gdb_130227              NC1=NOC(=C1)C1CO1       5.98616    0.953240    0.869860   3.2406   70.33 -0.2333 -0.0137  0.2196  1287.3306  0.113317 -453.912377 -453.904622 -453.903677 -453.945223  28.760 -1493.470792 -1501.935889 -1510.232185 -1390.696741
130227  gdb_130228                c1c(noc1N2CC2)N       5.16690    1.034610    0.898970   3.1074   74.35 -0.2128  0.0188  0.2316  1264.0875  0.125595 -434.030065 -434.022190 -434.021245 -434.062987  29.613 -1555.050133 -1564.328481 -1573.217774 -1445.586208
130228  gdb_130229             NC1=NOC(=N)C(=N)N1       3.15887    1.490100    1.015630   3.7477   70.21 -0.2346 -0.0430  0.1915  1083.6142  0.102796 -466.172617 -466.164848 -466.163903 -466.205119  29.391 -1347.294453 -1354.860957 -1362.564257 -1250.321723
130229  gdb_130230             NC1=NOC(=N)C(=N)O1       3.11488    1.545290    1.036990   4.7334   66.38 -0.2433 -0.0557  0.1876  1053.5047  0.089198 -486.033837 -486.026058 -486.025114 -486.066979  28.612 -1272.479693 -1279.151369 -1286.262301 -1182.646132
130230  gdb_130231             NC1=NOC(=N)C(=O)N1       3.11382    1.498180    1.015150   5.3349   65.87 -0.2421 -0.0558  0.1863  1068.1810  0.090089 -486.063750 -486.056067 -486.055123 -486.096343  28.588 -1291.250370 -1297.982286 -1305.093218 -1201.072306
130231  gdb_130232             NC1=NOC(=N)C(=O)O1       3.14404    1.547840    1.039110   4.2504   61.65 -0.2506 -0.0736  0.1770  1035.3978  0.076960 -505.933410 -505.925753 -505.924809 -505.966377  27.785 -1221.731785 -1227.591464 -1234.109400 -1138.525974
130232  gdb_130233               NC1=CC(N)=NOC1=N       3.19782    1.423770    0.986780   4.0596   76.31 -0.2053 -0.0368  0.1685  1125.3457  0.113936 -450.123867 -450.115767 -450.114823 -450.156156  31.433 -1465.307561 -1473.555539 -1481.852463 -1361.823797
130233  gdb_130234             NC1=NOC(=N)C(N)=N1       3.19800    1.505150    1.024560   3.0109   71.08 -0.2154 -0.0493  0.1661  1076.6989  0.102532 -466.189026 -466.181120 -466.180176 -466.221258  30.303 -1357.591249 -1365.071783 -1372.775711 -1260.449090
130234  gdb_130235             NC1=NOC(=N)C(O)=C1       3.26940    1.426030    0.994140   2.5385   71.26 -0.2224 -0.0508  0.1716  1100.5539  0.102133 -470.002859 -469.995352 -469.994408 -470.034672  29.209 -1401.644890 -1409.376429 -1417.080357 -1304.599996
130235  gdb_130236             NC1=NOC(=N)C(O)=N1       3.12595    1.520850    1.024320   3.6180   66.94 -0.2260 -0.0660  0.1601  1060.6992  0.090233 -486.055256 -486.047716 -486.046772 -486.087440  28.577 -1285.920308 -1292.741959 -1299.852891 -1195.485594
130236  gdb_130237               NC1=NOC(=N)C=C1O       3.18563    1.435920    0.990750   4.8011   71.18 -0.2132 -0.0506  0.1626  1102.2746  0.101383 -469.991518 -469.983713 -469.982769 -470.023662  30.181 -1394.528311 -1402.072852 -1409.776780 -1297.691122
130237  gdb_130238               NC1=NOC(=N)N1C=O       2.36460    1.869690    1.047530   4.7952   63.75 -0.2404 -0.0427  0.1978  1034.6875  0.089532 -486.065315 -486.057561 -486.056616 -486.097788  28.330 -1292.232421 -1298.919785 -1306.030089 -1201.979057
130238  gdb_130239               NC1=NOC(=N)N=C1N       3.17839    1.499360    1.027300   6.2283   71.44 -0.2264 -0.0622  0.1642  1077.0857  0.102596 -466.174587 -466.166867 -466.165923 -466.206805  29.773 -1348.530646 -1356.127898 -1363.831826 -1251.379703
130239  gdb_130240               NC1=NOC(=N)N=C1O       3.21247    1.505800    1.026790   4.9209   66.83 -0.2291 -0.0693  0.1598  1057.7908  0.089895 -486.053908 -486.046312 -486.045368 -486.086269  28.815 -1285.074426 -1291.860936 -1298.971868 -1194.750781
130240  gdb_130241               NC1=NOC(=N)NC1=N       3.26050    1.481330    1.019440   2.5041   70.93 -0.2291 -0.0469  0.1822  1078.3505  0.102472 -466.178933 -466.171114 -466.170170 -466.211365  29.833 -1351.257800 -1358.792928 -1366.496856 -1254.241144
130241  gdb_130242               NC1=NOC(=N)NC1=O       3.26962    1.489890    1.024170   2.1096   65.67 -0.2383 -0.0609  0.1773  1057.8027  0.090253 -486.079788 -486.072106 -486.071162 -486.112098  28.864 -1301.314359 -1308.046903 -1315.157835 -1210.958711
130242  gdb_130243               NC1=NOC(=N)OC1=O       3.28922    1.529800    1.049520   3.7091   61.89 -0.2527 -0.0802  0.1725  1027.5022  0.076928 -505.940767 -505.933112 -505.932168 -505.973628  27.968 -1226.348369 -1232.209303 -1238.727239 -1143.076042
130243  gdb_130244                C1CC1c2nc(no2)N       5.68782    0.996150    0.908840   1.8618   72.97 -0.2312 -0.0047  0.2265  1273.4874  0.126106 -434.067392 -434.059612 -434.058668 -434.100099  29.358 -1578.473162 -1587.811123 -1596.701043 -1468.874322
130244  gdb_130245              NC1=NOC(=N1)C1CN1       5.82925    1.003680    0.912750   1.2700   69.56 -0.2376 -0.0185  0.2191  1241.8893  0.114916 -450.104818 -450.097201 -450.096257 -450.137368  28.364 -1453.354142 -1461.905207 -1470.202131 -1350.034158
130245  gdb_130246              NC1=NOC(=N1)C1CO1       5.96811    0.994840    0.904410   2.0435   65.51 -0.2421 -0.0266  0.2154  1233.2190  0.101866 -469.981486 -469.973920 -469.972975 -470.014170  27.663 -1388.233141 -1395.927656 -1403.630956 -1291.734807
130246  gdb_130247                C1CN1c2nc(no2)N       4.96901    1.100400    0.939280   2.2258   69.51 -0.2250  0.0078  0.2328  1205.1134  0.114422 -450.102570 -450.094914 -450.093970 -450.135262  28.364 -1451.943502 -1460.470094 -1468.767018 -1348.712624
130247  gdb_130248             NC1=NOC(=O)C(=N)N1       3.20152    1.487310    1.017980   5.3631   65.12 -0.2481 -0.0579  0.1902  1063.9849  0.090618 -486.071311 -486.063728 -486.062784 -486.103533  28.427 -1295.994965 -1302.789633 -1309.900565 -1205.584096
130248  gdb_130249             NC1=NOC(=O)C(=N)O1       3.15427    1.540370    1.038420   6.3782   61.09 -0.2582 -0.0706  0.1876  1034.9099  0.077113 -505.932637 -505.925046 -505.924101 -505.965325  27.698 -1221.246721 -1227.147815 -1233.665124 -1137.865835
130249  gdb_130250         c1(=O)c(=O)onc([nH]1)N       3.14599    1.495500    1.015850   6.8389   60.57 -0.2591 -0.0705  0.1885  1049.9744  0.077947 -505.961900 -505.954401 -505.953457 -505.994164  27.669 -1239.609517 -1245.568342 -1252.086278 -1155.962567
130250  gdb_130251            c1(=O)c(=O)onc(o1)N       3.16885    1.545420    1.040800   5.5550   56.37 -0.2669 -0.0892  0.1777  1017.0788  0.064803 -525.830197 -525.822714 -525.821769 -525.862727  26.935 -1169.235637 -1174.315950 -1180.240263 -1092.493169
130251  gdb_130252               c1c(c(=O)onc1N)N       3.24000    1.423820    0.990720   5.9129   70.68 -0.2215 -0.0491  0.1724  1104.4477  0.101753 -470.024034 -470.016095 -470.015151 -470.056172  30.453 -1414.932394 -1422.392848 -1430.096776 -1318.091440
130252  gdb_130253             c1(c(=O)onc(n1)N)N       3.23585    1.504590    1.028070   4.7246   65.64 -0.2302 -0.0629  0.1674  1056.4458  0.090350 -486.087227 -486.079490 -486.078546 -486.119272  29.356 -1305.982398 -1312.680430 -1319.791362 -1215.460460
130253  gdb_130254               c1c(c(=O)onc1N)O       3.29419    1.428650    0.997650   4.5154   65.60 -0.2402 -0.0652  0.1750  1080.3776  0.090026 -489.901101 -489.893754 -489.892810 -489.932794  28.213 -1350.061768 -1357.005155 -1364.116087 -1259.679137
130254  gdb_130255             c1(c(=O)onc(n1)N)O       3.15694    1.519740    1.027000   5.5366   61.31 -0.2427 -0.0800  0.1628  1041.3815  0.078066 -505.953724 -505.946361 -505.945417 -505.985651  27.652 -1234.479003 -1240.523170 -1247.041106 -1150.620583
130255  gdb_130256              C(=O)n1c(noc1=O)N       2.39725    1.868700    1.053080   6.3542   58.35 -0.2636 -0.0556  0.2080  1014.6639  0.077524 -505.970881 -505.963276 -505.962332 -506.003275  27.229 -1245.245175 -1251.137484 -1257.655420 -1161.679801
130256  gdb_130257             c1(c(noc(=O)n1)N)N       3.21159    1.497010    1.026200   7.8876   65.34 -0.2540 -0.0719  0.1821  1056.9111  0.090507 -486.079587 -486.072039 -486.071095 -486.111633  28.735 -1301.188230 -1308.004860 -1315.115792 -1210.666919
130257  gdb_130258             c1(c(nc(=O)on1)O)N       3.23943    1.505070    1.028900   6.5678   60.93 -0.2508 -0.0807  0.1701  1036.1943  0.077867 -505.957750 -505.950373 -505.949429 -505.989772  27.705 -1237.005354 -1243.040736 -1249.558672 -1153.206547
130258  gdb_130259               NC1=NOC(=O)NC1=N       3.28042    1.478700    1.019960   4.3988   65.16 -0.2448 -0.0554  0.1894  1057.7761  0.090524 -486.083713 -486.076144 -486.075200 -486.115823  28.619 -1303.777332 -1310.580784 -1317.691716 -1213.296182
130259  gdb_130260               NC1=NOC(=O)OC1=N       3.29807    1.519040    1.040910   4.5231   61.40 -0.2576 -0.0708  0.1868  1028.8389  0.077275 -505.951284 -505.943726 -505.942782 -505.983682  27.766 -1232.947881 -1238.869683 -1245.387619 -1149.385017
130260  gdb_130261               C#Cc1c(c(no1)N)N       3.43971    1.301380    0.947130   3.8023   77.31 -0.2124 -0.0275  0.1848  1155.0681  0.101024 -432.825223 -432.816809 -432.815865 -432.857949  31.609 -1426.852555 -1434.015570 -1441.719498 -1330.636600
130261  gdb_130262             C(#N)c1c(c(no1)N)N       3.44153    1.308240    0.950690   5.7554   70.73 -0.2370 -0.0502  0.1869  1127.5184  0.090760 -448.927250 -448.919253 -448.918308 -448.959735  29.484 -1342.271244 -1348.806750 -1355.917055 -1252.281433
130262  gdb_130263             C(=O)c1c(c(no1)N)N       3.41941    1.254320    0.920340   6.4137   71.31 -0.2327 -0.0644  0.1683  1173.6578  0.101327 -470.000745 -469.992510 -469.991566 -470.033501  30.234 -1400.318336 -1407.593048 -1415.296976 -1303.865183
130263  gdb_130264                 C#CCc1cc(no1)N       4.08819    0.985250    0.798550   2.8472   73.31 -0.2298  0.0026  0.2324  1352.9715  0.112048 -416.770889 -416.762467 -416.761523 -416.804617  31.189 -1541.361652 -1549.408827 -1557.705751 -1439.397087
130264  gdb_130265                 C#CCc1nc(no1)N       5.13349    0.927740    0.868230   1.7914   69.34 -0.2409 -0.0139  0.2270  1304.2705  0.100717 -432.838914 -432.830665 -432.829720 -432.872905  30.025 -1435.443780 -1442.710334 -1450.413635 -1340.021624
130265  gdb_130266                 c1c(onc1N)CC#N       4.12847    0.988210    0.802080   1.7488   68.58 -0.2413 -0.0134  0.2279  1320.3455  0.101702 -432.877093 -432.869031 -432.868087 -432.910677  29.157 -1459.401446 -1466.785345 -1474.489273 -1363.723894
130266  gdb_130267               C(C#N)c1nc(no1)N       5.10711    0.926400    0.871790   3.9554   64.62 -0.2536 -0.0327  0.2209  1276.0881  0.090362 -448.943905 -448.936024 -448.935080 -448.977697  28.003 -1352.722406 -1359.330704 -1366.441636 -1263.552750
130267  gdb_130268                 c1c(onc1N)CC=O       4.91868    0.836140    0.777760   3.4009   70.27 -0.2365 -0.0368  0.1997  1421.0555  0.111986 -453.949928 -453.941488 -453.940544 -453.984438  30.061 -1517.034383 -1525.069636 -1533.366560 -1415.304506
130268  gdb_130269               C(C=O)c1nc(no1)N       4.69560    0.885530    0.790890   3.3744   65.37 -0.2455 -0.0423  0.2032  1370.2904  0.100477 -470.019299 -470.011022 -470.010078 -470.053789  28.991 -1411.961138 -1419.209495 -1426.913423 -1316.596086
130269  gdb_130270                  c1c(onc1N)CCO       5.93010    0.748220    0.699660   2.2362   72.42 -0.2279  0.0059  0.2338  1577.9649  0.136235 -455.138008 -455.129012 -455.128067 -455.172578  32.459 -1634.713656 -1644.177119 -1653.659407 -1519.650468
130270  gdb_130271                C(CO)c1nc(no1)N       4.74888    0.828130    0.716590   2.8268   67.47 -0.2375 -0.0057  0.2317  1503.9755  0.124642 -471.208501 -471.199612 -471.198668 -471.243981  31.396 -1530.344476 -1538.985903 -1547.875823 -1422.229696
130271  gdb_130272              C(c1c(c(no1)N)N)O       3.01269    1.304760    0.940210   2.5299   68.86 -0.2081  0.0053  0.2134  1192.3769  0.125513 -471.186868 -471.178117 -471.177172 -471.220249  32.528 -1516.769574 -1525.497597 -1534.386889 -1407.337652
130272  gdb_130273                 C#Cc1c(noc1N)N       2.08615    1.885870    0.992010   2.6526   74.37 -0.2072  0.0089  0.2160  1107.2472  0.100727 -432.839973 -432.831474 -432.830530 -432.872637  32.383 -1436.108312 -1443.217989 -1450.921917 -1339.853452
130273  gdb_130274               C(#N)c1c(noc1N)N       2.07878    1.911110    0.996970   1.9465   68.41 -0.2321 -0.0099  0.2222  1081.3407  0.090534 -448.946642 -448.938528 -448.937583 -448.979137  30.211 -1354.439898 -1360.901986 -1368.012291 -1264.456363
130274  gdb_130275                C(c1c(noc1N)N)O       2.24202    1.617550    0.976730   3.2333   68.63 -0.2066  0.0244  0.2310  1152.9177  0.125368 -471.196107 -471.187396 -471.186451 -471.229263  32.809 -1522.567130 -1531.320253 -1540.209545 -1412.994018
130275  gdb_130276                 c1c(noc1NC=N)N       5.78995    0.954410    0.820380   5.2939   75.01 -0.2116 -0.0041  0.2075  1328.7349  0.113980 -450.115653 -450.107344 -450.106400 -450.149415  30.459 -1460.153202 -1468.270031 -1476.566955 -1357.593759
130276  gdb_130277               C(=N)Nc1nc(no1)N       5.90085    0.992090    0.849940   4.0675   69.46 -0.2257 -0.0155  0.2101  1274.5484  0.102978 -466.191251 -466.183276 -466.182332 -466.224281  29.005 -1358.987456 -1366.424693 -1374.128621 -1262.346050
130277  gdb_130278                 c1c(noc1NC=O)N       5.85753    0.956090    0.822910   6.1181   69.95 -0.2268 -0.0202  0.2066  1300.9094  0.101690 -470.016906 -470.008838 -470.007894 -470.050454  29.254 -1410.459509 -1417.839015 -1425.542943 -1314.503343
130278  gdb_130279               C(=O)Nc1nc(no1)N       5.96830    0.993870    0.852600   4.6574   64.53 -0.2381 -0.0327  0.2055  1247.1598  0.090585 -486.091086 -486.083320 -486.082376 -486.123949  27.895 -1308.403956 -1315.083789 -1322.194721 -1218.395320
130279  gdb_130280               NC1=NOC(O)=NC1=N       3.34907    1.479590    1.026630   1.6126   65.58 -0.2405 -0.0395  0.2011  1054.2273  0.090258 -486.066531 -486.058900 -486.057956 -486.098652  28.801 -1292.995472 -1299.760019 -1306.870951 -1202.521225
130280  gdb_130281             c1(c(=O)nc(on1)O)N       3.37907    1.485850    1.032220   3.4536   60.30 -0.2545 -0.0546  0.2000  1033.3806  0.077675 -505.960399 -505.952800 -505.951855 -505.992696  27.981 -1238.667625 -1244.563700 -1251.081009 -1155.041384
130281  gdb_130282               NC1=NOC(OC=N)=C1       7.37741    0.851940    0.766540   1.7695   70.10 -0.2343 -0.0137  0.2206  1394.0611  0.101138 -469.990088 -469.981950 -469.981006 -470.023726  29.235 -1393.630973 -1400.966553 -1408.670481 -1297.731283
130282  gdb_130283               NC1=NOC(OC=N)=N1       7.34684    0.889160    0.793960   1.7610   64.99 -0.2446 -0.0258  0.2188  1337.2223  0.089723 -486.059766 -486.051794 -486.050850 -486.093560  28.059 -1288.750374 -1295.300940 -1302.411872 -1199.325949
130283  gdb_130284                 c1c(noc1OC=O)N       7.26090    0.846880    0.768140   3.9013   64.34 -0.2441 -0.0297  0.2143  1367.0892  0.088766 -489.890230 -489.882299 -489.881355 -489.923445  28.285 -1343.240118 -1349.817040 -1356.927972 -1253.812555
130284  gdb_130285               C(=O)Oc1nc(no1)N       7.35882    0.882330    0.791630   3.2820   59.67 -0.2530 -0.0447  0.2083  1313.7217  0.077277 -505.958830 -505.951047 -505.950103 -505.992043  27.195 -1237.683064 -1243.463677 -1249.981613 -1154.631620
130285  gdb_130286                 C1C=Cc2c1onc2N       3.41676    1.585180    1.091570   3.1325   73.71 -0.2136 -0.0151  0.1985  1040.9300  0.115008 -416.803966 -416.797014 -416.796070 -416.835072  27.664 -1562.117767 -1571.087381 -1579.384305 -1458.507874
130286  gdb_130287             c1c[nH]c2c1c(no2)N       3.54512    1.625410    1.115940   3.1646   69.50 -0.2071  0.0207  0.2278  1000.6959  0.104212 -432.868637 -432.861754 -432.860810 -432.899587  27.416 -1454.095230 -1462.218962 -1469.922890 -1356.764819
130287  gdb_130288                c1coc2c1c(no2)N       3.63440    1.629350    1.126480   3.9314   65.20 -0.2259  0.0052  0.2311   979.3957  0.091781 -452.733622 -452.727078 -452.726134 -452.764388  25.833 -1381.643041 -1389.090945 -1396.201877 -1290.934733
130288  gdb_130289                c1c2c(noc2on1)N       3.67883    1.621050    1.126560   4.5626   61.74 -0.2520 -0.0255  0.2265   962.1767  0.079729 -468.755682 -468.749270 -468.748326 -468.786390  24.888 -1246.881718 -1253.523274 -1260.041210 -1162.514388
130289  gdb_130290               C1C=Cc2c1c(no2)N       3.41890    1.590420    1.094300   3.8442   74.62 -0.2171 -0.0301  0.1870  1036.5231  0.115177 -416.806556 -416.799654 -416.798710 -416.837621  27.478 -1563.743015 -1572.744004 -1581.040928 -1460.107394
130290  gdb_130291                C1Cc2c(onc2N)C1       3.18105    1.511310    1.048600   3.5507   75.00 -0.2258  0.0121  0.2378  1110.8528  0.139247 -418.013215 -418.005754 -418.004809 -418.045095  29.014 -1693.080778 -1703.508095 -1712.990383 -1576.585615
130291  gdb_130292                C1CNc2c1c(no2)N       3.29457    1.532920    1.065740   4.1929   72.08 -0.1973  0.0303  0.2276  1076.2422  0.127898 -434.053836 -434.046503 -434.045559 -434.085463  28.599 -1569.966650 -1579.585108 -1588.475028 -1459.690100
130292  gdb_130293                C1COc2c1c(no2)N       3.35159    1.544200    1.073130   4.7108   67.44 -0.2126  0.0273  0.2399  1054.4724  0.115201 -453.928977 -453.921638 -453.920694 -453.961175  27.590 -1503.887442 -1512.613582 -1520.910506 -1400.706765
130293  gdb_130294                C1c2c(onc2N)CN1       3.26958    1.518570    1.054440   3.0830   71.45 -0.2220  0.0081  0.2301  1082.9206  0.127613 -434.044729 -434.037276 -434.036332 -434.076662  28.518 -1564.251925 -1573.795082 -1582.685002 -1454.167394
130294  gdb_130295                C1c2c(onc2N)CO1       3.33365    1.511290    1.055050   2.5518   67.91 -0.2369  0.0008  0.2377  1063.7042  0.114859 -453.921002 -453.913657 -453.912712 -453.953001  27.527 -1498.883058 -1507.605433 -1515.901729 -1395.577506
130295  gdb_130296                c1nc2c(noc2o1)N       3.61506    1.687440    1.151590   2.3102   61.45 -0.2440 -0.0143  0.2297   946.0298  0.080120 -468.786630 -468.780239 -468.779295 -468.817310  24.802 -1266.301867 -1272.956600 -1279.474536 -1181.916967
130296  gdb_130297               NC1=NOC2=C1N=NO2       2.11176    2.006780    1.030570   5.4788   66.32 -0.2424 -0.1001  0.1423  1020.5480  0.065784 -484.842750 -484.835303 -484.834359 -484.874944  26.843 -1152.913501 -1158.016404 -1163.941344 -1075.856023
130297  gdb_130298               c1c[nH]c2c1onc2N       3.47733    1.650560    1.121440   4.9245   70.65 -0.2123  0.0003  0.2126   997.5538  0.104412 -432.866560 -432.859677 -432.858733 -432.897555  27.182 -1452.791894 -1460.915626 -1468.619554 -1355.489721
130298  gdb_130299                  C1CNc2c1onc2N       3.19773    1.562300    1.071420   3.2835   71.70 -0.2042  0.0097  0.2139  1073.9560  0.127828 -434.044804 -434.037463 -434.036519 -434.076545  28.462 -1564.298988 -1573.912426 -1582.802346 -1454.093975
130299  gdb_130300                  c1coc2c1onc2N       3.47232    1.689510    1.138030   3.0547   66.60 -0.2266 -0.0188  0.2078   972.0855  0.091939 -452.730621 -452.724097 -452.723153 -452.761399  25.671 -1379.759887 -1387.220341 -1394.331273 -1289.059108
130300  gdb_130301              c1nc2c(o1)c(no2)N       3.60447    1.695450    1.154630   4.1645   62.23 -0.2425 -0.0362  0.2063   944.6004  0.080458 -468.786483 -468.780148 -468.779204 -468.817164  24.428 -1266.209623 -1272.899496 -1279.417432 -1181.825350
130301  gdb_130302                  C1COc2c1onc2N       3.22177    1.593300    1.083470   3.0844   68.21 -0.2091  0.0053  0.2144  1049.2561  0.114870 -453.917802 -453.910463 -453.909519 -453.949755  27.805 -1496.875029 -1505.601169 -1513.898093 -1393.540612
130302  gdb_130303                C1Oc2c(noc2O1)N       3.41257    1.616870    1.109700   3.3094   60.70 -0.2067  0.0118  0.2185   994.1714  0.090626 -489.827488 -489.820416 -489.819472 -489.859010  26.543 -1303.868948 -1310.984900 -1318.095832 -1213.379013
130303  gdb_130304              c1c2c(c(no2)N)on1       3.53628    1.677990    1.139330   1.7778   62.82 -0.2490 -0.0506  0.1983   953.9378  0.079772 -468.747542 -468.741145 -468.740201 -468.778259  24.786 -1241.773795 -1248.424763 -1254.942699 -1157.412113
130304  gdb_130305                c12c(noc1nno2)N       3.63730    1.683900    1.152330   3.8706   59.97 -0.2615 -0.0802  0.1813   929.7148  0.066765 -484.785633 -484.779147 -484.778203 -484.816386  24.738 -1117.072069 -1122.778008 -1128.702948 -1039.110351
130305  gdb_130306                c1cn2c(noc2n1)N       3.55858    1.777040    1.187200   5.6111   65.03 -0.2274 -0.0069  0.2205   937.6756  0.092394 -448.925092 -448.918571 -448.917627 -448.955852  25.456 -1340.917080 -1348.378789 -1355.489721 -1249.844816
130306  gdb_130307              c1nc2n(n1)c(no2)N       3.54127    1.849140    1.215900   4.0383   60.95 -0.2551 -0.0206  0.2345   904.4687  0.080929 -464.968515 -464.962157 -464.961213 -464.999198  24.274 -1219.561231 -1226.236045 -1232.753981 -1134.818024
130307  gdb_130308                c1nnc2n1c(no2)N       3.61480    1.768220    1.189320   6.8891   60.92 -0.2498 -0.0282  0.2216   919.4259  0.080222 -464.952205 -464.945815 -464.944871 -464.982918  24.532 -1209.326560 -1215.981293 -1222.499229 -1124.602177
130308  gdb_130309                c1(noc2n1nnn2)N       3.59800    1.831260    1.214610   5.6933   57.57 -0.2726 -0.0515  0.2211   889.7094  0.067783 -480.974518 -480.968191 -480.967246 -481.005200  23.845 -1074.723997 -1080.529082 -1086.453395  -996.357535
130309  gdb_130310              c1c(c(no1)N)C2CC2       2.99448    1.333960    0.977720   3.6047   74.21 -0.2285  0.0076  0.2361  1184.9707  0.137508 -417.989403 -417.981409 -417.980465 -418.022471  30.419 -1678.138534 -1688.231388 -1697.714304 -1562.388851
130310  gdb_130311                NC1=NOC=C1C1CN1       3.02339    1.343480    0.982150   2.6996   70.67 -0.2357 -0.0019  0.2339  1156.0035  0.126319 -434.027241 -434.019380 -434.018436 -434.060306  29.441 -1553.278048 -1562.565181 -1571.455101 -1443.903857
130311  gdb_130312                NC1=NOC=C1C1CO1       3.10566    1.296940    0.971230   3.1383   67.64 -0.2373 -0.0029  0.2344  1156.7144  0.113356 -453.909004 -453.901218 -453.900274 -453.942028  28.692 -1491.354205 -1499.799848 -1508.096772 -1388.691850
130312  gdb_130313                   C#CCc1conc1N       3.19977    1.246910    0.980730   3.1594   72.27 -0.2313  0.0013  0.2326  1161.9294  0.112581 -416.768090 -416.759876 -416.758932 -416.801127  30.830 -1539.605254 -1547.782951 -1556.079875 -1437.207081
130313  gdb_130314               c1c(c(no1)N)CC#N       3.24422    1.259730    0.981900   2.6818   67.35 -0.2442 -0.0144  0.2299  1132.4948  0.102203 -432.874874 -432.866988 -432.866044 -432.907863  28.793 -1458.009004 -1465.503344 -1473.207272 -1361.958084
130314  gdb_130315               c1c(c(no1)N)CC=O       3.08106    1.321590    1.011230   3.4638   68.36 -0.2303 -0.0486  0.1817  1122.1013  0.112840 -453.948942 -453.940848 -453.939904 -453.982088  29.490 -1516.415659 -1524.668030 -1532.964954 -1413.829860
130315  gdb_130316                c1c(c(no1)N)CCO       3.19766    1.209560    0.910580   4.5558   70.70 -0.2132  0.0137  0.2268  1230.9805  0.136789 -455.135694 -455.127083 -455.126139 -455.169450  32.140 -1633.261600 -1642.966654 -1652.449570 -1517.687620
130316  gdb_130317              c1c(c(no1)N)N2CC2       3.03826    1.436880    1.027710   3.5318   71.66 -0.2165  0.0092  0.2257  1118.4578  0.125717 -434.021192 -434.013397 -434.012452 -434.053877  29.512 -1549.482246 -1558.810795 -1567.700087 -1439.869601
130317  gdb_130318               c1c(c(no1)N)NC=N       3.16138    1.284500    0.916360   4.7911   71.13 -0.2138  0.0010  0.2148  1193.5221  0.114657 -450.115915 -450.107866 -450.106921 -450.148756  29.936 -1460.317609 -1468.597591 -1476.893887 -1357.180230
130318  gdb_130319               c1c(c(no1)N)NC=O       3.18475    1.284240    0.918560   4.6011   66.47 -0.2324 -0.0138  0.2186  1168.8881  0.102271 -470.016929 -470.009052 -470.008108 -470.049772  28.775 -1410.473942 -1417.973302 -1425.677230 -1314.075382
130319  gdb_130320                 NC1=NOC=C1OC=N       3.14080    1.428280    1.056590   4.2735   65.99 -0.2299 -0.0126  0.2172  1070.2514  0.102217 -469.985757 -469.978208 -469.977264 -470.018036  28.274 -1390.913232 -1398.618415 -1406.322343 -1294.160756
130320  gdb_130321               c1c(c(no1)N)OC=O       3.38883    1.133570    0.881250   0.6824   61.99 -0.2484 -0.0187  0.2297  1208.8554  0.088793 -489.882563 -489.874619 -489.873675 -489.916121  28.216 -1338.429006 -1344.997771 -1352.108703 -1249.216679
130321  gdb_130322               NC1=NON=C(N)C1=N       2.51277    1.838090    1.066720   2.9693   71.81 -0.2207 -0.0652  0.1555  1037.0563  0.102138 -466.125791 -466.118059 -466.117115 -466.157704  30.191 -1317.910717 -1325.500438 -1333.204366 -1220.568383
130322  gdb_130323               c1(=O)c(nonc1N)N       2.51740    1.872190    1.075540   2.3381   67.33 -0.2271 -0.0812  0.1459  1013.8889  0.089334 -486.022228 -486.014447 -486.013503 -486.054152  29.892 -1265.194941 -1271.865362 -1278.976294 -1174.597074
130323  gdb_130324                C1CC1c2c(non2)N       3.07114    1.323870    0.993550   4.6395   71.53 -0.2428 -0.0260  0.2168  1166.4607  0.125394 -434.016982 -434.009106 -434.008162 -434.050089  29.551 -1546.840433 -1556.118154 -1565.008074 -1437.492597
130324  gdb_130325                NC1=NON=C1C1CN1       3.13317    1.327040    0.997350   4.1417   68.19 -0.2466 -0.0368  0.2099  1139.3051  0.114259 -450.055724 -450.048008 -450.047063 -450.088654  28.525 -1422.547215 -1431.036157 -1439.332454 -1319.465684
130325  gdb_130326                NC1=NON=C1C1CO1       3.26437    1.427100    1.060440   4.1506   63.93 -0.2386 -0.0350  0.2036  1060.5762  0.101171 -469.937226 -469.929633 -469.928689 -469.969832  28.139 -1360.459592 -1368.137165 -1375.841093 -1263.912313
130326  gdb_130327                 C#CCc1c(non1)N       3.21265    1.288090    0.995820   4.3464   68.65 -0.2466 -0.0319  0.2147  1129.2144  0.100388 -432.794823 -432.786747 -432.785803 -432.827739  30.005 -1407.776281 -1415.151394 -1422.855322 -1311.679553
130327  gdb_130328               C(C#N)c1c(non1)N       3.26737    1.304870    0.996200   2.1091   63.76 -0.2596 -0.0483  0.2112  1099.2709  0.089964 -448.900122 -448.892377 -448.891433 -448.932945  27.994 -1325.248180 -1331.941818 -1339.052750 -1235.470467
130328  gdb_130329               C(C=O)c1c(non1)N       3.05249    1.377740    1.030690   4.0409   64.17 -0.2444 -0.0537  0.1907  1091.7886  0.100551 -469.976815 -469.968938 -469.967994 -470.009703  28.518 -1385.302046 -1392.801406 -1400.505334 -1288.931724
130329  gdb_130330                C(CO)c1c(non1)N       3.02712    1.272140    0.950150   5.2259   67.09 -0.2352 -0.0230  0.2122  1185.0834  0.125279 -471.165762 -471.157562 -471.156618 -471.198786  30.672 -1503.525369 -1512.599149 -1521.489069 -1393.869426
130330  gdb_130331                C1CN1c2c(non2)N       3.06561    1.466980    1.049930   4.4240   68.49 -0.2350 -0.0213  0.2137  1089.7391  0.113733 -450.052272 -450.044606 -450.043662 -450.084925  28.612 -1420.381054 -1428.901371 -1437.198295 -1317.125703
130331  gdb_130332               C(=N)Nc1c(non1)N       3.25883    1.398740    1.005960   5.2544   67.86 -0.2253 -0.0319  0.1934  1094.2128  0.103048 -466.148941 -466.141381 -466.140437 -466.181216  28.492 -1332.437550 -1340.135203 -1347.839131 -1235.322375
130332  gdb_130333               C(=O)Nc1c(non1)N       3.30653    1.408190    1.008980   3.3942   63.22 -0.2384 -0.0445  0.1938  1069.0226  0.090657 -486.048887 -486.041473 -486.040529 -486.081141  27.479 -1281.923703 -1288.824420 -1295.935352 -1191.532914
130333  gdb_130334                 NC1=NON=C1OC=N       3.52793    1.153980    0.871670   1.9817   64.21 -0.2483 -0.0413  0.2070  1220.0206  0.089034 -486.010977 -486.002945 -486.002001 -486.044563  28.439 -1258.134837 -1264.647753 -1271.758685 -1168.579890
130334  gdb_130335               C(=O)Oc1c(non1)N       3.51316    1.146300    0.873690   2.8190   59.16 -0.2592 -0.0513  0.2079  1195.0453  0.076670 -505.910683 -505.902879 -505.901935 -505.943794  27.468 -1207.470388 -1213.237823 -1219.755759 -1124.354938
130335  gdb_130336       [NH3+][C-]1C=CC2=C1N=NO2       3.30944    1.628800    1.098190  10.7867   74.48 -0.1734 -0.0194  0.1540  1010.6322  0.102950 -432.779522 -432.772089 -432.771144 -432.812288  27.194 -1398.174766 -1405.953367 -1413.656668 -1301.983911
130336  gdb_130337       [NH3+][C-]1C=CC2=C1NN=N2       3.36591    1.589560    1.088740  12.1977   78.76 -0.1586 -0.0192  0.1394  1032.6139  0.115566 -412.908261 -412.900643 -412.899699 -412.940472  28.352 -1466.688708 -1475.239774 -1483.536698 -1363.412022
130337  gdb_130338       [NH3+][C-]1C=CC2=C1ON=N2       3.31648    1.335060    0.956860   6.6187   83.46 -0.1515 -0.0403  0.1112  1130.4514  0.101004 -432.819105 -432.811101 -432.810157 -432.852141  28.951 -1423.013454 -1430.433748 -1438.137676 -1326.992027
130338  gdb_130339       [NH3+][C-]1C=CC2=NON=C12       3.26908    1.648770    1.106060  10.6800   75.34 -0.1651 -0.0189  0.1463  1006.2167  0.103291 -432.757427 -432.750275 -432.749331 -432.789368  26.682 -1384.309954 -1392.264886 -1399.968814 -1287.601405
130339  gdb_130340                NC1CN2C1=NNC2=O       3.72688    1.326820    1.044510   3.4985   67.68 -0.2203  0.0121  0.2323  1094.1642  0.115371 -450.118636 -450.110876 -450.109932 -450.151385  28.449 -1462.025061 -1470.486393 -1478.783317 -1358.829951
130340  gdb_130341                NC1CN2C1=NOC2=O       3.76843    1.332480    1.052940   5.6132   64.10 -0.2538 -0.0108  0.2430  1074.4728  0.102519 -469.974307 -469.966898 -469.965954 -470.006667  27.225 -1383.728254 -1391.521288 -1399.225216 -1287.026607
130341  gdb_130342              NC1CN2N=C(O)N=C12       4.88791    1.140310    0.967650   3.2612   68.09 -0.2283  0.0111  0.2394  1163.2726  0.115503 -450.103437 -450.095878 -450.094933 -450.135761  28.198 -1452.487552 -1461.075013 -1469.371309 -1349.025751
130342  gdb_130343      [NH3+]C1CN2N=CC([O-])=C12       2.71249    1.560460    1.043230   4.1324   73.00 -0.2072  0.0239  0.2310  1105.0112  0.126550 -434.029095 -434.021178 -434.020233 -434.061765  29.721 -1554.441449 -1563.693442 -1572.582735 -1444.819392
130343  gdb_130344                NC1CNC2=C1ON=N2       3.09394    1.619010    1.114240   3.7116   68.16 -0.2163 -0.0407  0.1756  1024.4110  0.115151 -450.074404 -450.067097 -450.066153 -450.106336  27.781 -1434.269083 -1443.014676 -1451.311600 -1330.561298
130344  gdb_130345        [NH3+]C1COC2=C1N=N[N-]2       2.97885    1.040510    0.939660   7.3722   71.22 -0.2601 -0.0988  0.1613  1299.3308  0.110218 -450.070438 -450.060890 -450.059946 -450.107492  31.772 -1431.780383 -1439.119728 -1447.416652 -1331.286699
130345  gdb_130346                NC1COC2=C1N=NO2       2.11442    1.763980    1.054720   4.1235   70.38 -0.2418 -0.0733  0.1684  1075.2486  0.101785 -470.009313 -470.001218 -470.000274 -470.042792  28.707 -1405.694834 -1413.057397 -1420.761325 -1309.695369
130346  gdb_130347                NC1COC2=C1ON=C2       3.07541    1.631610    1.160160   2.0963   67.30 -0.2228 -0.0191  0.2038  1008.1970  0.115130 -453.905942 -453.898759 -453.897814 -453.937965  27.096 -1489.432772 -1498.256804 -1506.553100 -1386.142281
130347  gdb_130348                NC1COC2=C1ON=N2       3.13153    1.647120    1.173620   3.8881   64.30 -0.2339 -0.0496  0.1843   983.1207  0.102323 -469.947482 -469.940252 -469.939308 -469.979571  26.905 -1366.895325 -1374.800683 -1382.504611 -1270.023623
130348  gdb_130349                NC1COC2=CON=C12       3.10959    1.621250    1.166250   1.7909   66.85 -0.2315 -0.0175  0.2140  1004.7196  0.115173 -453.910813 -453.903683 -453.902739 -453.942751  27.121 -1492.489368 -1501.346658 -1509.643582 -1389.145539
130349  gdb_130350                NC1COC2=NNN=C12       3.14060    1.649760    1.169860   1.5808   66.43 -0.2298 -0.0108  0.2190   997.9088  0.116589 -450.104990 -450.097704 -450.096760 -450.137252  27.174 -1453.462074 -1462.220844 -1470.517768 -1349.961367
130350  gdb_130351                NC1COC2=NON=C12       3.13693    1.642350    1.163580   4.0610   63.05 -0.2664 -0.0474  0.2190   987.4598  0.102984 -469.939479 -469.932386 -469.931441 -469.972057  26.306 -1361.873370 -1369.864697 -1377.567998 -1265.308520
130351  gdb_130352               c1c(c(on1)N=CN)N       3.35113    1.120260    0.841100   4.5786   81.48 -0.1841 -0.0211  0.1630  1294.9776  0.113705 -450.124009 -450.115475 -450.114531 -450.157312  31.152 -1465.396667 -1473.372307 -1481.669231 -1362.549197
130352  gdb_130353               C(=Nc1c(nno1)N)N       3.55451    1.100180    0.841240   6.1733   78.30 -0.1916 -0.0379  0.1537  1277.3992  0.101136 -466.170053 -466.161524 -466.160580 -466.203411  30.679 -1345.685520 -1352.775117 -1360.479045 -1249.249937
130353  gdb_130354            C(=Nc1c([nH]nn1)N)N       3.46372    1.097420    0.835200   3.9005   77.78 -0.1858  0.0064  0.1922  1299.3572  0.114826 -446.309551 -446.301069 -446.300124 -446.342827  31.105 -1420.950832 -1428.958475 -1437.254771 -1317.726229
130354  gdb_130355        NC=[NH+]C1=C([O-])C=NN1       3.54422    1.075230    0.826770   8.1905   92.77 -0.1571 -0.0486  0.1085  1306.2667  0.113725 -450.095625 -450.087270 -450.086326 -450.128935  30.683 -1447.585452 -1455.673415 -1463.970339 -1344.742374
130355  gdb_130356        NC=[NH+]C1=C(O)N=N[N-]1       3.58967    1.068990    0.823790  11.8056   80.59 -0.1832 -0.0547  0.1285  1292.6380  0.101898 -466.146313 -466.137827 -466.136883 -466.179756  30.367 -1330.788457 -1337.905036 -1345.608964 -1234.406212
130356  gdb_130357        NC=[NH+]C1=C([O-])ON=C1       3.72050    1.040350    0.813530  10.9635   83.88 -0.1783 -0.0540  0.1242  1305.9348  0.101609 -469.983461 -469.975401 -469.974457 -470.016451  29.395 -1389.472471 -1396.856997 -1404.560925 -1293.166155
130357  gdb_130358        NC=[NH+]C1=C([O-])ON=N1       3.70219    1.066800    0.828390  11.2244   79.53 -0.1880 -0.0630  0.1250  1271.7442  0.089307 -486.031000 -486.022901 -486.021956 -486.064097  28.959 -1270.699450 -1277.170323 -1284.280627 -1180.837651
130358  gdb_130359                 c1c(noc1N=CN)N       7.42838    0.817220    0.737050   3.3354   80.23 -0.2024 -0.0182  0.1842  1461.8938  0.113544 -450.133938 -450.125318 -450.124374 -450.167499  31.352 -1471.627204 -1479.548878 -1487.845802 -1368.941631
130359  gdb_130360                 c1c(noc1N=CN)O       7.54596    0.816860    0.737100   4.1172   75.70 -0.2102 -0.0238  0.1864  1433.6632  0.101068 -470.013319 -470.004860 -470.003916 -470.047135  30.056 -1408.208635 -1415.342784 -1423.046712 -1312.420641
130360  gdb_130361                 c1c(nncn1)N=CN       5.58161    0.985900    0.840250   4.8876   79.86 -0.2204 -0.0590  0.1614  1282.4581  0.102644 -429.067814 -429.059890 -429.058946 -429.101043  27.916 -1418.205481 -1425.675348 -1433.379276 -1321.944972
130361  gdb_130362                 c1c(ncnn1)N=CN       5.76599    0.969890    0.830240   7.1525   80.35 -0.2229 -0.0624  0.1604  1290.2075  0.102976 -429.071566 -429.063738 -429.062793 -429.105158  27.648 -1420.559894 -1428.090002 -1435.793303 -1324.527172
130362  gdb_130363                 c1c(nnnn1)N=CN       5.76862    0.980900    0.840840   8.1134   76.24 -0.2367 -0.0754  0.1613  1262.0567  0.089519 -445.065904 -445.058116 -445.057172 -445.098855  27.458 -1268.402767 -1275.068795 -1282.179727 -1178.345185
130363  gdb_130364            c1c(c(n[nH]1)O)N=CN       3.54687    1.067440    0.822750   5.6726   76.65 -0.1915 -0.0038  0.1878  1311.0067  0.114367 -450.146483 -450.138118 -450.137174 -450.179850  30.984 -1479.499305 -1487.580993 -1495.877917 -1376.691995
130364  gdb_130365               C(=Nc1nc(no1)N)N       7.33348    0.853890    0.766010   3.9048   74.06 -0.2143 -0.0302  0.1841  1399.7443  0.102222 -466.204006 -466.195556 -466.194612 -466.237750  30.086 -1366.991333 -1374.130503 -1381.834431 -1270.797969
130365  gdb_130366        NC=[NH+]C1=NC(O)=N[N-]1       7.20609    0.823950    0.739400  12.1964   81.20 -0.1714 -0.0583  0.1131  1425.0939  0.102282 -466.176292 -466.167702 -466.166758 -466.210226  30.123 -1349.600549 -1356.651868 -1364.355796 -1253.526411
130366  gdb_130367               C(=Nc1nc(no1)O)N       7.39641    0.853860    0.765490   5.8402   69.58 -0.2296 -0.0398  0.1897  1373.2359  0.089932 -486.080232 -486.072080 -486.071136 -486.114492  28.599 -1301.592973 -1308.030588 -1315.141520 -1212.460967
130367  gdb_130368                 c1cnnc(n1)N=CN       5.47866    1.014430    0.860480   2.7709   80.12 -0.2178 -0.0540  0.1638  1263.3309  0.102598 -429.067516 -429.059698 -429.058754 -429.100356  27.857 -1418.018483 -1425.554866 -1433.258794 -1321.513874
130368  gdb_130369                 c1nc(nnn1)N=CN       5.72050    1.012860    0.863040   5.7919   75.74 -0.2321 -0.0689  0.1632  1238.4996  0.090459 -445.096688 -445.088996 -445.088051 -445.129589  26.983 -1287.720004 -1294.446273 -1301.556577 -1197.631047
130369  gdb_130370        NC=[NH+]C1=N[N-]C(=N)O1       6.94950    0.844400    0.758460  11.8943  102.94 -0.1549 -0.0728  0.0821  1411.1237  0.101065 -466.135688 -466.127439 -466.126495 -466.169034  30.002 -1324.121174 -1331.386473 -1339.090401 -1227.678060
130370  gdb_130371        C(=Nc1[nH]c(=O)[nH]n1)N       7.06197    0.833880    0.749340   6.4556   71.91 -0.1973 -0.0170  0.1802  1411.0086  0.102826 -466.241127 -466.232714 -466.231770 -466.274501  30.045 -1390.285095 -1397.447483 -1405.151411 -1293.859552
130371  gdb_130372            C(=Nc1nc([nH]n1)N)N       6.95674    0.836470    0.753980   2.8978   75.59 -0.1963  0.0081  0.2044  1437.6667  0.115218 -446.341238 -446.332748 -446.331804 -446.374354  31.152 -1440.834710 -1448.837332 -1457.134256 -1337.509706
130372  gdb_130373            c1c(c(n[nH]1)N=CN)N       3.33033    1.113790    0.837220   1.7605   81.00 -0.1759  0.0061  0.1820  1313.8521  0.126637 -430.268096 -430.259293 -430.258349 -430.301817  32.457 -1543.541618 -1552.237010 -1561.126930 -1434.218883
130373  gdb_130374          NC=[NH+]C1=NNC=C1[O-]       3.55689    1.101950    0.841630   6.8846   92.64 -0.1399 -0.0450  0.0949  1286.1616  0.113919 -450.102532 -450.094264 -450.093320 -450.135570  30.683 -1451.919657 -1460.062213 -1468.359137 -1348.905897
130374  gdb_130375            C(=Nc1c(n[nH]n1)N)N       3.52485    1.095750    0.838480   2.8471   76.98 -0.1865 -0.0071  0.1794  1295.2013  0.115102 -446.317407 -446.308801 -446.307856 -446.350889  31.336 -1425.880543 -1433.810374 -1442.106671 -1322.785207
130375  gdb_130376            C(=Nc1c(n[nH]n1)O)N       3.58257    1.098780    0.841130   4.8323   72.59 -0.2010 -0.0165  0.1845  1271.3344  0.102827 -466.194225 -466.185906 -466.184962 -466.227609  29.984 -1360.853668 -1368.075042 -1375.778970 -1264.434400
130376  gdb_130377        NC=[NH+]C1=NOC(=N)[N-]1       7.12672    0.844400    0.754950  14.7548   76.64 -0.1517 -0.0825  0.0692  1406.4803  0.102277 -466.134630 -466.126580 -466.125636 -466.167732  29.390 -1323.457269 -1330.847443 -1338.551371 -1226.861044
130377  gdb_130378               NC=NC1=NOC(=N)O1       7.02212    0.864020    0.776610   6.7425   69.28 -0.2274 -0.0366  0.1908  1369.7138  0.089554 -486.062055 -486.054134 -486.053190 -486.094963  28.322 -1290.186742 -1296.769311 -1303.880243 -1200.206344
130378  gdb_130379           C(=Nc1[nH]c(=O)on1)N       7.19493    0.839210    0.757070   8.3597   67.18 -0.2281 -0.0318  0.1963  1385.4664  0.090142 -486.098629 -486.090577 -486.089633 -486.131692  28.630 -1313.137256 -1319.637622 -1326.748554 -1223.254122
130379  gdb_130380              C(=Nc1noc(=O)o1)N       7.14568    0.861130    0.775720   8.1861   63.75 -0.2478 -0.0430  0.2048  1346.6839  0.077739 -505.970009 -505.962331 -505.961387 -506.002743  27.059 -1244.697987 -1250.544488 -1257.062424 -1161.345967
130380  gdb_130381               C(=Nc1nc(on1)N)N       7.17774    0.841010    0.762880   1.2909   71.32 -0.2183 -0.0058  0.2125  1410.0588  0.102331 -466.202754 -466.194502 -466.193558 -466.235673  30.105 -1366.205692 -1373.469109 -1381.173037 -1269.494633
130381  gdb_130382        NC=[NH+]C1=NOC([O-])=C1       5.79930    0.834580    0.729580  15.4718   83.74 -0.1574 -0.0760  0.0814  1434.6831  0.100759 -469.969341 -469.961034 -469.960090 -470.002504  30.409 -1380.612044 -1387.841575 -1395.545503 -1284.414287
130382  gdb_130383          NC=[NH+]C1=NOC=C1[O-]       3.63054    1.111580    0.851020   9.4352   83.93 -0.1562 -0.0661  0.0901  1255.7317  0.100077 -469.951243 -469.943023 -469.942079 -469.984579  29.533 -1369.255386 -1376.539510 -1384.243438 -1273.166188
130383  gdb_130384               C(=Nc1c(non1)N)N       3.52140    1.098960    0.842740   6.3394   71.61 -0.2183 -0.0302  0.1880  1275.2463  0.101615 -466.154882 -466.146444 -466.145499 -466.188261  30.468 -1336.165581 -1343.312281 -1351.015582 -1239.743176
130384  gdb_130385          NC=[NH+]CC1=N[N-]N=N1       5.60663    0.852660    0.743570  15.8611   72.82 -0.2162 -0.0684  0.1478  1423.5109  0.113242 -446.256136 -446.248026 -446.247081 -446.289919  28.510 -1387.432439 -1395.673515 -1403.969811 -1284.525983
130385  gdb_130386         [NH3+]CC#CC1=CN=N[N-]1       4.72119    0.511040    0.507100   8.9819  104.04 -0.2541 -0.1269  0.1272  2191.5792  0.106778 -412.900736 -412.889431 -412.888487 -412.941946  35.708 -1461.966703 -1468.204143 -1476.501067 -1364.336970
130386  gdb_130387         [NH3+]CC#CC1=NC=N[N-]1       4.60692    0.530000    0.526880   6.1391  107.61 -0.2510 -0.1258  0.1251  2130.6945  0.107489 -412.919665 -412.908520 -412.907576 -412.960415  35.143 -1473.844821 -1480.182662 -1488.479586 -1375.926434
130387  gdb_130388        NC(C[NH3+])C1=N[N-]N=N1       4.20290    1.018340    0.902300  12.4851   70.55 -0.2262  0.0128  0.2390  1275.6089  0.139022 -447.442444 -447.434329 -447.433385 -447.475684  29.706 -1503.999766 -1514.014810 -1523.497726 -1387.381611
130388  gdb_130389        [NH3+]CC(O)C1=NC=N[N-]1       3.27257    1.230800    1.024050   5.4194   69.76 -0.2463  0.0191  0.2654  1166.3036  0.138917 -451.336175 -451.327970 -451.327026 -451.369200  30.640 -1598.190122 -1608.149317 -1617.632233 -1481.797243
130389  gdb_130390        [NH3+]CC(O)C1=N[N-]N=N1       3.29219    1.241970    1.031360   6.0239   65.78 -0.2752 -0.0100  0.2651  1142.3444  0.126673 -467.360358 -467.352249 -467.351305 -467.393386  29.736 -1464.761001 -1473.891257 -1482.781177 -1354.747378
130390  gdb_130391               c1c(c(on1)CN)C#N       2.16087    1.725230    0.979270   3.5001   70.48 -0.2634 -0.0439  0.2195  1120.8524  0.102156 -432.867003 -432.858890 -432.857946 -432.900940  28.611 -1453.069881 -1460.421776 -1468.125704 -1357.613839
130391  gdb_130392                c1c(c(on1)CN)CO       2.22342    1.330730    0.900850   5.2615   71.86 -0.2496 -0.0096  0.2400  1279.2248  0.136200 -455.118592 -455.109445 -455.108501 -455.154086  32.000 -1622.529941 -1631.898650 -1641.381566 -1508.046572
130392  gdb_130393        [NH3+]CC1=C(CO)N=N[N-]1       2.27949    1.638590    1.070750  11.5295   74.55 -0.2022 -0.0032  0.1990  1108.2502  0.138655 -451.266582 -451.258509 -451.257565 -451.299268  30.378 -1554.519888 -1564.561915 -1574.044831 -1437.914283
130393  gdb_130394                C(c1c(nno1)CO)N       1.88571    1.647020    0.964440   3.1515   67.49 -0.2565 -0.0397  0.2168  1196.7767  0.124239 -471.165967 -471.157034 -471.156090 -471.200794  31.334 -1503.654009 -1512.267825 -1521.157745 -1395.129465
130394  gdb_130395                C(c1c(onn1)CO)N       2.12339    1.639020    1.004230   3.6061   67.27 -0.2430 -0.0422  0.2009  1145.8769  0.124479 -471.164880 -471.156134 -471.155189 -471.199138  31.072 -1502.971906 -1511.703066 -1520.592359 -1394.090310
130395  gdb_130396              C(c1c(c(no1)N)N)N       3.00264    1.309780    0.939770   3.2441   72.81 -0.1990  0.0152  0.2142  1215.0331  0.138361 -451.309518 -451.300689 -451.299745 -451.342825  33.186 -1581.462615 -1591.030244 -1600.513160 -1465.246693
130396  gdb_130397              C(c1c(c(no1)O)N)N       3.07280    1.216350    0.928330   3.3370   68.70 -0.2190 -0.0009  0.2181  1229.1423  0.124747 -471.181680 -471.172384 -471.171440 -471.217000  32.762 -1513.514057 -1521.900088 -1530.790008 -1405.298875
130397  gdb_130398       [NH3+]CC1=C(N=N[N-]1)C#N       2.38279    1.466940    0.925380   7.1748   70.48 -0.2687 -0.0292  0.2396  1176.3733  0.103748 -429.055399 -429.047514 -429.046570 -429.088464  28.170 -1410.414956 -1417.909296 -1425.613224 -1314.051537
130398  gdb_130399                 C#Cc1c(onn1)CN       2.20507    1.552260    0.949370   4.2873   73.49 -0.2500 -0.0464  0.2035  1172.0776  0.099809 -432.803295 -432.794844 -432.793900 -432.837056  30.307 -1413.092537 -1420.232335 -1427.936263 -1317.526054
130399  gdb_130400               C(c1c(nno1)C#N)N       2.19060    1.765500    0.989720   5.4788   67.26 -0.2744 -0.0637  0.2107  1093.0926  0.089174 -448.905206 -448.897056 -448.896112 -448.938999  28.453 -1328.438436 -1334.877933 -1341.988865 -1239.269407
130400  gdb_130401       [NH3+]CC1=C([N-]N=N1)C#C       2.35784    1.466880    0.923300   5.7990   76.68 -0.2330 -0.0073  0.2257  1202.2774  0.114041 -412.950864 -412.942611 -412.941666 -412.984081  30.323 -1493.422474 -1501.575071 -1509.871368 -1390.777062
130401  gdb_130402       [NH3+]CC1=C([N-]N=N1)C#N       2.38257    1.467030    0.925400   7.1742   70.48 -0.2687 -0.0292  0.2396  1176.3601  0.103748 -429.055399 -429.047513 -429.046569 -429.088466  28.171 -1410.414956 -1417.908669 -1425.612597 -1314.052792
130402  gdb_130403        NC1=NNC(C[NH3+])=C1[O-]       3.03301    1.326200    0.948310   4.6147   72.69 -0.1775  0.0333  0.2108  1201.4835  0.138365 -451.332672 -451.323564 -451.322620 -451.366331  33.574 -1595.991958 -1605.384513 -1614.867429 -1479.996919
130403  gdb_130404        NC1=NOC(C[NH3+])=C1[O-]       2.98580    0.954320    0.726290   1.5253   74.67 -0.2287 -0.0906  0.1381  1518.2193  0.119722 -471.178994 -471.167969 -471.167025 -471.216317  37.580 -1511.828568 -1519.129636 -1528.019556 -1404.870287
130404  gdb_130405      [NH3+]CC1=C([O-])C(O)=NN1       3.03603    1.335270    0.951280   5.8435   67.96 -0.1925  0.0273  0.2198  1175.8320  0.126044 -471.209154 -471.200398 -471.199454 -471.242409  32.363 -1530.754240 -1539.479125 -1548.369045 -1421.243252
130405  gdb_130406      [NH3+]CC1=C([O-])C(O)=NO1       3.05005    0.947720    0.725810   1.4579   70.19 -0.2490 -0.1039  0.1451  1497.2862  0.107635 -491.051692 -491.041078 -491.040133 -491.088744  35.750 -1444.216356 -1450.886777 -1459.183073 -1343.825584
130406  gdb_130407        NC1=NOC([O-])=C1C[NH3+]       2.73569    0.963270    0.744670   8.7661   71.88 -0.2232 -0.0751  0.1481  1493.5635  0.120718 -471.201988 -471.191287 -471.190342 -471.239492  36.465 -1526.257510 -1533.761890 -1542.651183 -1419.412808
130407  gdb_130408        [NH3+]CC1=C([O-])ON=C1O       2.45157    1.582170    0.982300   4.9734   63.83 -0.2182  0.0268  0.2451  1125.4720  0.114209 -491.079040 -491.071160 -491.070216 -491.111475  29.729 -1461.377472 -1469.763502 -1478.060426 -1358.089491
130408  gdb_130409               C(c1c(onn1)C#N)N       2.16071    1.786560    0.996510   4.0572   67.87 -0.2686 -0.0845  0.1841  1090.5986  0.089687 -448.899816 -448.891835 -448.890891 -448.933260  27.959 -1325.056162 -1331.601708 -1338.712640 -1235.668132
130409  gdb_130410       [NH3+]CC1=CC(=O)C=N[N-]1       3.78775    1.125050    0.886090   6.7892   76.00 -0.2175 -0.0301  0.1874  1255.3873  0.127443 -434.090173 -434.082321 -434.081377 -434.122828  29.522 -1592.768444 -1602.061225 -1610.951145 -1483.136974
130410  gdb_130411       [NH3+]CC1=CC(=O)N=N[N-]1       3.92309    1.130110    0.896790   8.6806   71.98 -0.2245 -0.0541  0.1704  1228.3285  0.114453 -450.113753 -450.105840 -450.104896 -450.146754  29.067 -1458.960935 -1467.326258 -1475.623182 -1355.923957
130411  gdb_130412         [NH3+]CC1=C[N-]N=CC1=O       3.17353    1.410710    1.008890   6.7384   73.87 -0.2211 -0.0314  0.1897  1123.4683  0.127451 -434.086631 -434.079207 -434.078263 -434.118567  28.531 -1590.545807 -1600.107162 -1608.997082 -1480.463158
130412  gdb_130413         [NH3+]CC1=C[N-]N=NC1=O       3.24518    1.439070    1.029290   8.2984   69.87 -0.2378 -0.0550  0.1828  1091.3512  0.114902 -450.114284 -450.106918 -450.105974 -450.146253  27.834 -1459.294142 -1468.002712 -1476.299636 -1355.609575
130413  gdb_130414               NCC1=NC(=N)C=NO1       2.93586    1.350920    0.934920   1.5988   72.55 -0.2569 -0.0686  0.1883  1187.3922  0.113569 -450.095536 -450.087360 -450.086415 -450.129248  29.275 -1447.529604 -1455.729891 -1464.026188 -1344.938785
130414  gdb_130415       [NH3+]CC1=NC(=N)N=N[N-]1       3.00172    1.375160    0.957050   6.0427   72.51 -0.2426 -0.0738  0.1688  1163.5618  0.114519 -446.275011 -446.267017 -446.266073 -446.308209  29.146 -1399.276672 -1407.590538 -1415.887462 -1296.003123
130415  gdb_130416               NCC1=NC(=N)N=NO1       2.40827    0.840200    0.638710   1.6852   66.23 -0.2391 -0.0444  0.1947  1635.3679  0.094935 -466.239611 -466.227677 -466.226733 -466.282355  35.716 -1389.333791 -1394.286720 -1401.990648 -1298.788008
130416  gdb_130417               NCC1=NC(=N)NN=N1       2.97576    1.355260    0.940970   2.6387   72.16 -0.2496 -0.0902  0.1594  1179.6673  0.114242 -446.271675 -446.263506 -446.262562 -446.305194  29.407 -1397.183301 -1405.387354 -1413.684278 -1294.111183
130417  gdb_130418       [NH3+]CC1=NC(=N[N-]1)C#N       4.03580    1.026170    0.831940   7.1967   72.26 -0.2681 -0.0466  0.2215  1296.9581  0.103655 -429.070439 -429.062543 -429.061599 -429.103434  28.296 -1419.852692 -1427.340129 -1435.044057 -1323.445346
130418  gdb_130419                 C#Cc1nc(on1)CN       4.30780    1.005420    0.826630   2.3852   72.63 -0.2538 -0.0457  0.2081  1319.1445  0.100750 -432.823363 -432.815057 -432.814113 -432.857026  29.537 -1425.685388 -1432.916174 -1440.620102 -1330.057409
130419  gdb_130420               C(c1nc(no1)C#N)N       5.20504    0.927410    0.837740   5.7528   66.83 -0.2740 -0.0718  0.2022  1307.3279  0.090469 -448.922028 -448.914046 -448.913102 -448.955938  27.498 -1338.994392 -1345.539311 -1352.650243 -1249.898782
130420  gdb_130421       [NH3+]CC1=NC(=O)C=N[N-]1       2.86718    1.381230    0.948670   5.1949   70.75 -0.2417 -0.0587  0.1830  1169.4238  0.115078 -450.150285 -450.142544 -450.141600 -450.182911  28.634 -1481.885094 -1490.358348 -1498.655272 -1378.612800
130421  gdb_130422               c1c(=O)nc(on1)CN       2.95862    1.346830    0.935270   1.8999   66.55 -0.2603 -0.0809  0.1794  1167.5458  0.101144 -469.993239 -469.985183 -469.984239 -470.026862  28.450 -1395.608254 -1402.995290 -1410.699218 -1299.699151
130422  gdb_130423       [NH3+]CC1=NC(=O)N=N[N-]1       2.99962    1.377800    0.957760   7.8580   66.66 -0.2426 -0.0837  0.1589  1143.7827  0.102126 -466.172877 -466.165042 -466.164098 -466.205953  28.173 -1347.457606 -1354.982694 -1362.686622 -1250.845065
130423  gdb_130424               NCC1=NC(=O)N=NO1       2.29007    0.814420    0.610010   1.7415   60.86 -0.2499 -0.0471  0.2028  1680.3117  0.084200 -486.149975 -486.138360 -486.137416 -486.194872  33.545 -1345.357333 -1349.621884 -1356.732816 -1262.900141
130424  gdb_130425                C(c1nc(no1)CO)N       3.23559    1.052440    0.828960   3.0236   66.85 -0.2561 -0.0253  0.2308  1351.6349  0.124861 -471.192081 -471.183209 -471.182265 -471.226938  30.853 -1520.040779 -1528.692873 -1537.582793 -1411.535060
130425  gdb_130426               c1nc(n(n1)C=O)CN       2.08585    1.793210    1.009180   4.7287   69.35 -0.2649 -0.0565  0.2084  1117.6099  0.114815 -450.154399 -450.146385 -450.145441 -450.187480  28.471 -1484.466666 -1492.768610 -1501.065534 -1381.479889
130426  gdb_130427                 NCC1=NC=NNC1=N       2.72476    1.495390    0.975970   2.4358   75.91 -0.2288 -0.0667  0.1622  1151.4205  0.126987 -430.245451 -430.237273 -430.236329 -430.278790  30.060 -1529.331677 -1538.419262 -1547.309182 -1419.769233
130427  gdb_130428                 c1nc(nn1C=O)CN       4.57320    0.958990    0.831660   3.3317   71.58 -0.2481 -0.0643  0.1838  1331.3448  0.114519 -450.155107 -450.146990 -450.146046 -450.188789  28.575 -1484.910942 -1493.148253 -1501.445177 -1382.301298
130428  gdb_130429               C(c1nnn(n1)C=O)N       4.90149    0.976910    0.821170   4.1670   67.61 -0.2560 -0.0858  0.1702  1312.6846  0.101527 -466.168805 -466.160653 -466.159709 -466.202530  28.022 -1344.902389 -1352.228557 -1359.932485 -1248.697102
130429  gdb_130430                C(c1nnc(o1)CN)N       6.26740    0.826710    0.742610   1.8089   70.47 -0.2517 -0.0056  0.2461  1503.6498  0.137558 -451.328110 -451.318947 -451.318003 -451.363234  31.816 -1593.129262 -1602.487304 -1611.970220 -1478.053524
130430  gdb_130431               NCC1=NNC(=N)C=N1       4.82544    1.044270    0.866830   0.4967   77.45 -0.2237 -0.0757  0.1480  1285.6387  0.127037 -430.243476 -430.235340 -430.234396 -430.276615  30.121 -1528.092347 -1537.206287 -1546.096207 -1418.404401
130431  gdb_130432       [NH3+]CC1=N[N-]C(=N1)C#C       6.59004    0.887770    0.795430   4.1157   77.22 -0.2365 -0.0091  0.2274  1380.7910  0.114495 -412.976362 -412.968123 -412.967178 -413.009446  30.204 -1509.422699 -1517.584081 -1525.880377 -1406.693828
130432  gdb_130433       [NH3+]CC1=N[N-]C(=N1)C#N       6.63074    0.888530    0.795810   8.0687   70.84 -0.2720 -0.0341  0.2379  1351.0622  0.104245 -429.080026 -429.072177 -429.071233 -429.112901  28.033 -1425.868620 -1433.385551 -1441.089479 -1329.385974
130433  gdb_130434        [NH3+]CC1=NNC(O)=C1[O-]       3.03308    1.336100    0.957140   1.7974   67.94 -0.1859  0.0357  0.2216  1172.7886  0.126292 -471.209931 -471.201378 -471.200434 -471.242862  32.125 -1531.241814 -1540.094084 -1548.984004 -1421.527513
130434  gdb_130435         [NH3+]CC1=N[N-]C=CC1=O       2.54703    1.573350    0.984590   4.2004   77.11 -0.2100 -0.0488  0.1612  1144.0107  0.127642 -434.084643 -434.076843 -434.075899 -434.117302  29.048 -1589.298319 -1598.623731 -1607.513651 -1479.669360
130435  gdb_130436         [NH3+]CC1=N[N-]C=NC1=O       3.17485    1.499960    1.051730   4.9232   70.03 -0.2310 -0.0515  0.1795  1074.9774  0.115711 -450.145737 -450.138479 -450.137535 -450.177591  27.476 -1479.031183 -1487.807524 -1496.104448 -1375.274452
130436  gdb_130437            C(c1c(n[nH]n1)C#N)N       2.03064    1.806530    1.009510   4.9255   69.85 -0.2542 -0.0429  0.2114  1108.4524  0.103957 -429.055371 -429.047361 -429.046417 -429.088857  28.295 -1410.397386 -1417.813287 -1425.517215 -1314.298148
130437  gdb_130438         [NH3+]CC1=N[N-]N=CC1=N       2.58857    1.559970    0.984750   4.6498   79.87 -0.1997 -0.0536  0.1461  1143.9208  0.126948 -430.206684 -430.198727 -430.197783 -430.239643  29.512 -1505.005035 -1514.231300 -1523.121220 -1395.204138
130438  gdb_130439         [NH3+]CC1=N[N-]N=CC1=O       3.18305    1.461070    1.031660   6.4549   70.23 -0.2427 -0.0450  0.1978  1088.3871  0.114674 -450.112971 -450.105589 -450.104645 -450.144967  27.961 -1458.470223 -1467.168753 -1475.465677 -1354.802599
130439  gdb_130440         [NH3+]CC1=N[N-]N=NC1=N       2.71164    1.544270    0.995190   7.0865   75.01 -0.2200 -0.0773  0.1427  1118.9831  0.114078 -446.232180 -446.224109 -446.223165 -446.266023  29.010 -1372.399834 -1380.665382 -1388.962306 -1269.531028
130440  gdb_130441         [NH3+]CC1=N[N-]N=NC1=O       2.71736    1.552530    0.999560   8.4708   68.95 -0.2296 -0.0885  0.1412  1098.6649  0.101678 -466.126780 -466.118880 -466.117935 -466.160152  28.086 -1318.531323 -1326.015623 -1333.718924 -1222.104525
130441  gdb_130442      NC1=C([O-])C(C[NH3+])=NO1       3.07263    1.332390    0.961130   2.7049   69.54 -0.1862  0.0124  0.1986  1177.8586  0.125765 -471.188027 -471.179481 -471.178537 -471.221061  32.013 -1517.496857 -1526.353519 -1535.243439 -1407.847189
130442  gdb_130443        [NH3+]CC1=NOC(O)=C1[O-]       3.12202    1.323880    0.960510   2.5083   64.94 -0.1991  0.0053  0.2045  1158.2580  0.113223 -491.062321 -491.054019 -491.053075 -491.095156  30.889 -1450.886149 -1459.007371 -1467.304295 -1347.849171
130443  gdb_130444               c1c(c(no1)CN)C#N       2.04118    1.748320    0.995350   2.2380   69.78 -0.2592 -0.0452  0.2141  1120.8132  0.102405 -432.866033 -432.858012 -432.857068 -432.899331  28.557 -1452.461197 -1459.870823 -1467.574751 -1356.604177
130444  gdb_130445               C(c1c(non1)C#N)N       2.05724    1.793180    1.011840   4.2722   66.04 -0.2721 -0.0813  0.1908  1092.1313  0.090063 -448.883333 -448.875436 -448.874491 -448.916539  27.742 -1314.712931 -1321.311188 -1328.421493 -1225.175554
130445  gdb_130446        [NH3+]CCC1=C([O-])C=NO1       3.11620    1.288480    0.944780   5.9564   71.49 -0.2058  0.0053  0.2110  1201.2307  0.137899 -455.136240 -455.128248 -455.127304 -455.169266  30.208 -1633.604220 -1643.697702 -1653.180618 -1517.572158
130446  gdb_130447        [NH3+]CCC1=C([O-])NN=N1       3.15227    1.308580    0.960830   5.9469   70.90 -0.2065  0.0284  0.2349  1183.3875  0.138913 -451.329453 -451.321568 -451.320624 -451.362129  30.020 -1593.972006 -1604.132005 -1613.614921 -1477.360126
130447  gdb_130448        [NH3+]CCC1=C([O-])ON=C1       3.21345    1.274370    0.947440   7.2391   70.83 -0.2079  0.0237  0.2316  1198.8076  0.138019 -455.145843 -455.138005 -455.137060 -455.178559  29.757 -1639.630189 -1649.820307 -1659.302596 -1523.403599
130448  gdb_130449        [NH3+]CCC1=C([O-])ON=N1       3.18964    1.314370    0.966100   7.4497   67.80 -0.2229 -0.0063  0.2166  1163.4051  0.125362 -471.191078 -471.183295 -471.182350 -471.223671  29.302 -1519.411387 -1528.746838 -1537.636131 -1409.484988
130449  gdb_130450        [NH3+]CCC1=N[N-]C(=N)O1       4.86161    0.964290    0.828150   8.9156   76.44 -0.1704 -0.0111  0.1593  1360.6877  0.137881 -451.305724 -451.297445 -451.296501 -451.338917  31.063 -1579.081845 -1588.994605 -1598.477521 -1462.794388
130450  gdb_130451        [NH3+]CCC1=N[N-]C(=O)O1       4.15187    0.898340    0.760360   7.0738   70.68 -0.2240  0.0100  0.2340  1430.4432  0.124411 -471.229230 -471.220028 -471.219083 -471.264074  32.291 -1543.352110 -1551.797127 -1560.686419 -1434.838234
130451  gdb_130452        [NH3+]CCC1=N[N-]C(O)=N1       3.31261    1.110470    0.861590   5.5731   70.76 -0.2172  0.0403  0.2576  1305.8442  0.138587 -451.347786 -451.339467 -451.338523 -451.380968  31.199 -1605.476129 -1615.363788 -1624.846704 -1489.181768
130452  gdb_130453        [NH3+]CCC1=NOC(=N)[N-]1       6.29790    0.785590    0.717440  20.3686   86.77 -0.1198 -0.0597  0.0600  1531.9659  0.138010 -451.222784 -451.214157 -451.213213 -451.257070  31.157 -1527.036249 -1536.730635 -1546.213551 -1411.434658
130453  gdb_130454        [NH3+]CCC1=NOC([O-])=C1       6.33181    0.762730    0.697590  20.9824   86.75 -0.1196 -0.0573  0.0623  1554.4039  0.137086 -455.057774 -455.049120 -455.048176 -455.092090  31.430 -1584.366099 -1594.044170 -1603.527086 -1469.143524
130454  gdb_130455        [NH3+]CCC1=NOC([O-])=N1       3.36076    1.117180    0.870450   7.7775   67.13 -0.2418  0.0063  0.2481  1279.2796  0.126168 -471.229150 -471.221074 -471.220130 -471.262265  29.842 -1543.301910 -1552.453501 -1561.343421 -1433.703070
130455  gdb_130456          [NH3+]CCC1=NOC=C1[O-]       3.06867    1.286680    0.952590   5.1658   71.04 -0.2096  0.0056  0.2152  1198.1999  0.137862 -455.135915 -455.127949 -455.127005 -455.168722  30.331 -1633.400279 -1643.510077 -1652.992993 -1517.230793
130456  gdb_130457          [NH3+]CCC1=NON=C1[O-]       3.13839    1.305750    0.964590   7.6040   66.98 -0.2449 -0.0217  0.2233  1168.5579  0.125941 -471.168547 -471.160804 -471.159860 -471.201178  29.137 -1505.272982 -1514.633534 -1523.523454 -1395.370428
130457  gdb_130458          [NH3+]CCN=C1[N-]N=CO1       3.50437    1.163040    0.921030   3.1688   72.44 -0.2026  0.0154  0.2181  1242.8142  0.138165 -451.316956 -451.308742 -451.307798 -451.350304  30.184 -1586.130026 -1596.083574 -1605.566490 -1469.939832
130458  gdb_130459          [NH3+]CCN=C1[N-]N=NO1       3.50047    1.183990    0.926360   6.1273   69.33 -0.2283 -0.0287  0.1996  1213.8541  0.125218 -467.324557 -467.316474 -467.315530 -467.357736  29.449 -1442.295551 -1451.442122 -1460.332042 -1332.376682
130459  gdb_130460          [NH3+]CCOC1=CN=N[N-]1       3.63294    1.128930    0.893560   7.6118   71.16 -0.2228  0.0250  0.2478  1263.8502  0.138358 -451.302781 -451.294632 -451.293688 -451.336190  29.910 -1577.235086 -1587.229422 -1596.712338 -1461.083170
130460  gdb_130461          [NH3+]CCOC1=NC=N[N-]1       3.69547    1.135280    0.901700   8.8616   70.44 -0.2249  0.0432  0.2681  1255.6404  0.138517 -451.323832 -451.315704 -451.314760 -451.357219  29.869 -1590.444778 -1600.452292 -1609.935208 -1474.279057
130461  gdb_130462                 c1cc-2cnocc2c1       4.05007    1.619770    1.157030   1.8401   81.82 -0.2144 -0.0608  0.1536   969.1244  0.103900 -399.555025 -399.548954 -399.548010 -399.585338  24.596 -1554.851840 -1563.486364 -1571.190292 -1457.737920
130462  gdb_130463              O1C=C2C=CC=C2N=N1       2.45908    1.790570    1.036120   3.1710   84.29 -0.2345 -0.0820  0.1525  1047.9550  0.089521 -415.626068 -415.618704 -415.617760 -415.658190  26.831 -1450.827791 -1457.761765 -1464.872697 -1361.226408
130463  gdb_130464                c1ccc2c(c1)con2       3.96568    1.651450    1.165920   3.0770   77.92 -0.2228 -0.0617  0.1611   963.8708  0.104843 -399.586610 -399.580732 -399.579788 -399.616727  24.043 -1574.671712 -1583.427345 -1591.131273 -1477.434800
130464  gdb_130465                  c1cc2conc2nc1       4.01740    1.715050    1.201930   4.9534   73.64 -0.2441 -0.0794  0.1646   926.5183  0.093210 -415.632420 -415.626719 -415.625775 -415.662436  22.897 -1454.813728 -1462.791250 -1469.902182 -1363.890811
130465  gdb_130466              O1C=C2C=CN=C2C=N1       4.11191    1.665950    1.185600   2.5764   76.08 -0.2377 -0.0779  0.1599   934.6295  0.092446 -415.608408 -415.602539 -415.601595 -415.638589  23.377 -1439.745982 -1447.618082 -1454.729014 -1348.926604
130466  gdb_130467              O1C=C2C=CN=C2N=N1       2.45807    1.850450    1.055710   2.1120   79.03 -0.2524 -0.0985  0.1539  1016.6536  0.077901 -431.678549 -431.671337 -431.670393 -431.710624  25.666 -1335.155919 -1341.296095 -1347.814031 -1251.902418
130467  gdb_130468                  c1cncc2c1con2       4.11673    1.656370    1.181140   3.1158   73.31 -0.2390 -0.0796  0.1594   936.0919  0.093114 -415.629119 -415.623367 -415.622423 -415.659203  22.980 -1452.742321 -1460.687840 -1467.798772 -1361.862075
130468  gdb_130469              O1C=C2C=NC=C2C=N1       4.17236    1.613390    1.163480   1.1661   76.14 -0.2278 -0.0781  0.1497   945.5729  0.092283 -415.602059 -415.596107 -415.595162 -415.632362  23.514 -1435.761927 -1443.581944 -1450.692249 -1345.019106
130469  gdb_130470              O1C=C2C=NC=C2N=N1       2.42971    1.805520    1.035810   1.2399   78.10 -0.2517 -0.0962  0.1556  1029.4336  0.078050 -431.677395 -431.670169 -431.669225 -431.709526  25.662 -1334.431774 -1340.563164 -1347.081100 -1251.213413
130470  gdb_130471                  c1cncc2c1noc2       4.11550    1.654440    1.180050   1.6536   73.02 -0.2433 -0.0781  0.1651   936.3662  0.093183 -415.631424 -415.625669 -415.624725 -415.661515  22.961 -1454.188729 -1462.132366 -1469.243298 -1363.312876
130471  gdb_130472                  c1c2conc2ncn1       4.17825    1.716860    1.216850   3.9343   68.39 -0.2666 -0.0958  0.1707   899.5010  0.081456 -431.679927 -431.674317 -431.673373 -431.709946  21.915 -1336.020627 -1343.166072 -1349.684008 -1251.476967
130472  gdb_130473                  c1c2cocc2cnn1       4.22148    1.608820    1.164880   4.3356   72.79 -0.2338 -0.0704  0.1634   943.6258  0.092664 -415.623894 -415.617997 -415.617053 -415.654137  23.387 -1449.463586 -1457.318116 -1464.429048 -1358.683114
130473  gdb_130474                  c1c2conc2cnn1       4.23623    1.649310    1.187120   3.5566   68.36 -0.2519 -0.0945  0.1573   915.2286  0.080567 -431.644971 -431.639235 -431.638291 -431.675128  22.355 -1314.085422 -1321.151801 -1327.669737 -1229.628358
130474  gdb_130475              O1C=C2N=CC=C2C=N1       4.11262    1.665510    1.185440   1.4214   76.48 -0.2433 -0.0765  0.1668   934.3669  0.092559 -415.609985 -415.604136 -415.603192 -415.640158  23.264 -1440.735564 -1448.620214 -1455.731146 -1349.911166
130475  gdb_130476              O1C=C2N=CC=C2N=N1       2.48941    1.828450    1.054170   3.0975   79.19 -0.2455 -0.0995  0.1459  1017.0223  0.077887 -431.677836 -431.670638 -431.669693 -431.709852  25.770 -1334.708505 -1340.857466 -1347.374775 -1251.417981
130476  gdb_130477                c1cc2c(con2)nc1       4.00347    1.713600    1.199970   2.0522   73.77 -0.2430 -0.0794  0.1637   927.0443  0.093189 -415.632356 -415.626656 -415.625712 -415.662367  22.923 -1454.773567 -1462.751717 -1469.862649 -1363.847513
130477  gdb_130478                c1cnc2c(n1)con2       4.04764    1.777440    1.235080   3.0585   69.83 -0.2616 -0.1009  0.1607   891.6207  0.081274 -431.673737 -431.668191 -431.667246 -431.703658  21.927 -1332.136346 -1339.321952 -1345.839260 -1247.531190
130478  gdb_130479              O1C=C2N=CN=C2C=N1       4.17524    1.710830    1.213570   1.1792   70.48 -0.2753 -0.0941  0.1812   901.1942  0.081154 -431.666044 -431.660391 -431.659447 -431.696096  22.036 -1327.308919 -1334.427381 -1340.945317 -1242.785967
130479  gdb_130480              O1C=C2N=CN=C2N=N1       2.45165    1.899340    1.070220   0.7202   73.55 -0.2682 -0.1164  0.1519   989.2289  0.066412 -447.733869 -447.726824 -447.725880 -447.765855  24.548 -1221.265546 -1226.621335 -1232.546275 -1144.333570
130480  gdb_130481                c1c2c(con2)ncn1       4.16561    1.716350    1.215520   0.9504   68.81 -0.2600 -0.0973  0.1627   899.9930  0.081356 -431.677290 -431.671683 -431.670739 -431.707298  21.963 -1334.365886 -1341.513213 -1348.031149 -1249.815323
130481  gdb_130482                 c1cc-2cconc2c1       3.92982    1.681500    1.177620   2.3670   82.02 -0.2035 -0.0724  0.1311   958.9917  0.103575 -399.548562 -399.542483 -399.541539 -399.578812  24.886 -1550.796250 -1559.425753 -1567.129681 -1453.642796
130482  gdb_130483                 c1cnc-2noccc12       3.98647    1.734630    1.208690   4.5972   76.91 -0.2321 -0.0866  0.1455   923.6409  0.092302 -415.605443 -415.599603 -415.598658 -415.635548  23.467 -1437.885418 -1445.775716 -1452.886020 -1347.018350
130483  gdb_130484                 c1conc-2cncc12       4.05821    1.672290    1.184280   3.2221   76.98 -0.2177 -0.0933  0.1244   935.9572  0.091878 -415.592906 -415.586953 -415.586008 -415.623129  23.847 -1430.018337 -1437.837727 -1444.948032 -1339.225315
130484  gdb_130485                 c1cnc-2cconc12       3.97486    1.730990    1.205860   1.5559   76.03 -0.2310 -0.0875  0.1435   924.7570  0.092228 -415.604216 -415.598346 -415.597402 -415.634335  23.614 -1437.115464 -1444.986937 -1452.097869 -1346.257181
130485  gdb_130486                 c1conc-2ncnc12       4.03560    1.783620    1.236930   3.8413   70.63 -0.2661 -0.1023  0.1638   890.5721  0.081001 -431.663920 -431.658280 -431.657335 -431.693905  22.202 -1325.976090 -1333.102710 -1339.620018 -1241.411095
130486  gdb_130487                 c1cc-2nconc2c1       3.96286    1.738450    1.208360   0.9327   76.42 -0.2198 -0.0863  0.1335   924.8361  0.091761 -415.601376 -415.595410 -415.594466 -415.631585  23.957 -1435.333339 -1443.144571 -1450.255503 -1344.531531
130487  gdb_130488                 c1cnc-2nocnc12       4.01800    1.794310    1.240390   2.5897   71.30 -0.2512 -0.1014  0.1498   889.9147  0.080480 -431.656775 -431.651042 -431.650098 -431.686847  22.541 -1321.492538 -1328.560800 -1335.078736 -1236.982136
130488  gdb_130489                 c1c-2nconc2cn1       4.09570    1.726060    1.214310   1.6681   71.30 -0.2362 -0.1088  0.1274   902.8312  0.079971 -431.643162 -431.637304 -431.636360 -431.673360  22.981 -1312.950258 -1319.940081 -1326.458017 -1228.518922
130489  gdb_130490                 c1cnc-2nconc12       4.01634    1.792900    1.239560   1.4603   70.70 -0.2484 -0.1025  0.1459   890.6600  0.080353 -431.655845 -431.650082 -431.649138 -431.685926  22.703 -1320.908955 -1327.958391 -1334.476327 -1236.404201
130490  gdb_130491                 c1nc-2nconc2n1       4.07546    1.848210    1.271560   2.0303   65.27 -0.2865 -0.1183  0.1682   856.9746  0.069083 -447.713773 -447.708229 -447.707285 -447.743729  21.322 -1208.655125 -1214.952805 -1220.877745 -1130.449306
130491  gdb_130492                c1ccc2c(c1)non2       3.96750    1.699370    1.189770   4.0120   73.58 -0.2513 -0.0880  0.1634   934.1544  0.092823 -415.610744 -415.605018 -415.604073 -415.640779  23.070 -1441.211843 -1449.173677 -1456.283982 -1350.300849
130492  gdb_130493                c1cc2c(nc1)non2       4.01604    1.765020    1.226140   4.6208   69.31 -0.2786 -0.1053  0.1733   897.5138  0.081137 -431.654737 -431.649186 -431.648242 -431.684667  21.952 -1320.213675 -1327.396143 -1333.914079 -1235.614167
130493  gdb_130494                  c1cncc2c1non2       4.12025    1.702490    1.204700   1.9910   68.95 -0.2704 -0.1065  0.1638   907.0952  0.081005 -431.651758 -431.646144 -431.645199 -431.681768  22.064 -1318.344326 -1325.487261 -1332.004569 -1233.795018
130494  gdb_130495                c1c2c(ncn1)non2       4.17970    1.766260    1.241590   2.3559   64.35 -0.2863 -0.1241  0.1622   871.1003  0.069216 -447.698155 -447.692682 -447.691738 -447.728090  21.051 -1198.854689 -1205.196923 -1211.121863 -1120.635693
130495  gdb_130496                c1c2c(cnn1)non2       4.24150    1.695050    1.211060   0.6199   64.28 -0.2696 -0.1239  0.1456   886.7179  0.068273 -447.663470 -447.657856 -447.656912 -447.693562  21.526 -1177.089540 -1183.343295 -1189.268234 -1098.969062
130496  gdb_130497                c1cnc2c(n1)non2       4.05533    1.831260    1.261580   3.9292   65.35 -0.2820 -0.1265  0.1555   862.8083  0.069142 -447.694069 -447.688664 -447.687720 -447.723911  21.003 -1196.290688 -1202.675592 -1208.600532 -1118.013333
130497  gdb_130498                c1ccc2c(c1)cno2       4.01492    1.654700    1.171770   3.0229   76.56 -0.2479 -0.0447  0.2032   960.8868  0.105075 -399.603982 -399.598143 -399.597199 -399.634071  23.840 -1585.572798 -1594.352904 -1602.056832 -1488.318316
130498  gdb_130499                c1cc2c(cno2)nc1       4.05316    1.715330    1.205260   2.6347   72.45 -0.2655 -0.0638  0.2017   924.7409  0.093337 -415.648902 -415.643226 -415.642282 -415.678896  22.788 -1465.156331 -1473.149541 -1480.260473 -1374.219610
130499  gdb_130500                  c1cncc2c1onc2       4.16024    1.659590    1.186340   0.8243   71.75 -0.2654 -0.0573  0.2081   933.2147  0.093459 -415.649521 -415.643811 -415.642867 -415.679574  22.750 -1465.544759 -1473.516634 -1480.627566 -1374.645061
130500  gdb_130501                  c1cncc2c1cno2       4.16108    1.660910    1.187080   2.5081   71.88 -0.2611 -0.0646  0.1964   933.1928  0.093384 -415.646416 -415.640713 -415.639769 -415.676463  22.748 -1463.596344 -1471.572611 -1478.683543 -1372.692880
130501  gdb_130502                c1c2c(cncn2)on1       4.20890    1.719980    1.221010   0.3844   67.42 -0.2713 -0.0830  0.1883   897.6851  0.081556 -431.693953 -431.688381 -431.687437 -431.723930  21.797 -1344.822068 -1351.991358 -1358.509294 -1260.252053
130502  gdb_130503                  c1cc2cnoc2nc1       4.08411    1.719430    1.210010   4.4783   72.22 -0.2674 -0.0638  0.2036   922.7243  0.093546 -415.653578 -415.647925 -415.646981 -415.683556  22.656 -1468.090563 -1476.098206 -1483.209138 -1377.143802
130503  gdb_130504                c1cnc2c(n1)cno2       4.11471    1.780960    1.242970   2.7471   68.58 -0.2724 -0.0876  0.1848   888.3171  0.081514 -431.694100 -431.688587 -431.687643 -431.723992  21.755 -1344.914312 -1352.120625 -1358.638561 -1260.290958
130504  gdb_130505                  c1c2cnoc2ncn1       4.23863    1.723940    1.225500   2.8827   67.10 -0.2772 -0.0771  0.2001   895.5089  0.081819 -431.701585 -431.696028 -431.695083 -431.731552  21.674 -1349.611217 -1356.789920 -1363.307228 -1265.034926
130505  gdb_130506                 c1cc-2cnonc2c1       4.01942    1.677160    1.183380   3.6354   77.87 -0.2319 -0.0922  0.1396   938.9241  0.091139 -415.562049 -415.556041 -415.555097 -415.592314  24.151 -1410.655292 -1418.440169 -1425.551101 -1319.888625
130506  gdb_130507                 c1cnc-2noncc12       4.08388    1.727740    1.214100   4.4518   72.84 -0.2617 -0.1087  0.1530   904.2136  0.079728 -431.615339 -431.609557 -431.608612 -431.645461  22.813 -1295.491075 -1302.528589 -1309.045897 -1211.012049
130507  gdb_130508                 c1c-2cnonc2cn1       4.14632    1.667620    1.189290   1.7686   72.69 -0.2471 -0.1117  0.1353   916.4737  0.079356 -431.605665 -431.599756 -431.598812 -431.635925  23.189 -1289.420553 -1296.378373 -1302.896309 -1205.028123
130508  gdb_130509                 c1cnc-2cnonc12       4.07085    1.727170    1.212670   1.6331   72.23 -0.2586 -0.1111  0.1475   904.9109  0.079605 -431.612212 -431.606403 -431.605459 -431.642340  22.969 -1293.528855 -1300.549426 -1307.067362 -1209.053593
130509  gdb_130510                 c1c-2ncnc2non1       4.13725    1.777200    1.243180   2.1402   66.91 -0.2979 -0.1280  0.1699   871.4511  0.068228 -447.668446 -447.662852 -447.661908 -447.698445  21.644 -1180.212025 -1186.478329 -1192.403269 -1102.033188
130510  gdb_130511                 c1cc-2ccnoc2c1       3.94154    1.690370    1.183020   2.3671   81.92 -0.2056 -0.0861  0.1195   956.3093  0.103431 -399.544619 -399.538505 -399.537561 -399.574920  24.863 -1548.321982 -1556.929523 -1564.633451 -1451.200531
130511  gdb_130512              O1N=CC=C2C=CN=C12       4.00716    1.744720    1.215500   4.2888   76.40 -0.2355 -0.0991  0.1364   920.9387  0.092237 -415.605846 -415.599967 -415.599022 -415.635993  23.492 -1438.138304 -1446.004129 -1453.114434 -1347.297591
130512  gdb_130513              O1N=CC=C2C=NC=C12       4.06889    1.680460    1.189280   3.5634   75.83 -0.2182 -0.1082  0.1100   933.5265  0.091690 -415.586666 -415.580674 -415.579730 -415.616957  23.821 -1426.102681 -1433.897598 -1441.008530 -1335.352330
130513  gdb_130514              O1N=CC=C2N=CC=C12       3.99370    1.736860    1.210440   0.6720   76.39 -0.2378 -0.0974  0.1403   922.3598  0.092208 -415.604051 -415.598174 -415.597230 -415.634205  23.467 -1437.011925 -1444.879006 -1451.989938 -1346.175605
130514  gdb_130515              O1N=CC=C2N=CN=C12       4.05789    1.791540    1.242830   3.0204   70.57 -0.2745 -0.1115  0.1630   888.1764  0.081002 -431.666488 -431.660826 -431.659882 -431.696510  22.140 -1327.587533 -1334.700348 -1341.218284 -1243.045756
130515  gdb_130516                 c1cc-2ncnoc2c1       3.94497    1.754600    1.214450   1.7519   76.83 -0.2219 -0.1065  0.1154   922.1909  0.091428 -415.588980 -415.582968 -415.582023 -415.619230  24.062 -1427.554737 -1435.337104 -1442.447408 -1336.778658
130516  gdb_130517                 c1cnc-2oncnc12       4.00383    1.812810    1.247830   2.2446   71.44 -0.2548 -0.1212  0.1336   887.3300  0.080195 -431.648301 -431.642516 -431.641571 -431.678395  22.727 -1316.175027 -1323.210658 -1329.727967 -1231.678430
130517  gdb_130518                 c1c-2ncnoc2cn1       4.08099    1.738520    1.219150   1.2490   71.14 -0.2362 -0.1298  0.1064   901.1155  0.079530 -431.627283 -431.621361 -431.620416 -431.657545  23.156 -1302.986043 -1309.935705 -1316.453014 -1218.594868
130518  gdb_130519                 c1cnc-2ncnoc12       4.00619    1.805340    1.244510   1.8969   71.47 -0.2554 -0.1193  0.1360   888.3723  0.080162 -431.647625 -431.641852 -431.640908 -431.677719  22.664 -1315.750831 -1322.793992 -1329.311928 -1231.254234
130519  gdb_130520                 c1nc-2ncnoc2n1       4.06503    1.862800    1.277420   0.6289   65.71 -0.2925 -0.1349  0.1576   854.9961  0.068878 -447.707888 -447.702315 -447.701371 -447.737853  21.406 -1204.962235 -1211.241717 -1217.166657 -1126.762063
130520  gdb_130521                c1ccc2c(c1)nno2       4.01229    1.696960    1.192570   3.7382   73.13 -0.2596 -0.0664  0.1932   932.1506  0.092400 -415.645863 -415.640027 -415.639083 -415.675939  23.522 -1463.249332 -1471.142140 -1478.253072 -1372.364066
130521  gdb_130522                c1cc2c(nc1)nno2       4.04476    1.756470    1.224650   4.2324   69.37 -0.2728 -0.0843  0.1885   898.2152  0.080338 -431.691350 -431.685553 -431.684609 -431.721423  22.791 -1343.188662 -1350.216763 -1356.734699 -1258.678888
130522  gdb_130523                  c1cncc2c1onn2       4.13932    1.701740    1.205960   1.9525   68.57 -0.2796 -0.0807  0.1988   905.8907  0.080548 -431.690173 -431.684379 -431.683435 -431.720273  22.672 -1342.450084 -1349.480067 -1355.998003 -1257.957252
130523  gdb_130524                  c1cncc2c1nno2       4.16451    1.701280    1.207850   1.7610   68.42 -0.2732 -0.0864  0.1868   904.9685  0.080641 -431.686647 -431.680942 -431.679998 -431.716678  22.466 -1340.237487 -1347.323319 -1353.841255 -1255.701357
130524  gdb_130525                c1c2c(ncn1)nno2       4.20232    1.759140    1.240040   1.9198   64.41 -0.2858 -0.1042  0.1816   871.8091  0.068440 -447.734857 -447.729136 -447.728192 -447.764933  21.889 -1221.885525 -1228.072136 -1233.997076 -1143.755007
130525  gdb_130526                c1cc2c(nc1)onn2       4.08087    1.764070    1.231650   4.1775   68.64 -0.2786 -0.0840  0.1947   894.3361  0.080899 -431.692888 -431.687255 -431.686311 -431.722842  22.272 -1344.153771 -1351.284783 -1357.802719 -1259.569323
130526  gdb_130527                c1cnc2c(n1)nno2       4.10433    1.824920    1.263240   3.3146   65.35 -0.2842 -0.1063  0.1779   861.9935  0.068508 -447.733711 -447.728089 -447.727145 -447.763675  21.724 -1221.166399 -1227.415134 -1233.340074 -1142.965600
130527  gdb_130528                c1c2c(ncn1)onn2       4.21823    1.768040    1.245850   1.8806   63.76 -0.2853 -0.0987  0.1866   868.5198  0.068927 -447.739368 -447.733749 -447.732805 -447.769368  21.532 -1224.716218 -1230.966835 -1236.891775 -1146.538009
130528  gdb_130529              O1N=NC2=CC=CC2=N1       3.87640    1.740240    1.201050   3.6981   75.86 -0.2498 -0.1050  0.1448   913.6122  0.077650 -431.591310 -431.584890 -431.583946 -431.621998  24.611 -1280.412662 -1287.049824 -1293.567760 -1196.288805
130529  gdb_130530              O1N=NC2=CC=NC2=N1       3.99420    1.792630    1.237310   3.4829   69.70 -0.2748 -0.1236  0.1512   876.4574  0.066381 -447.641799 -447.635758 -447.634814 -447.672128  23.125 -1163.490792 -1169.476601 -1175.401541 -1085.519034
130530  gdb_130531              O1N=NC2=CN=CC2=N1       3.73136    1.733890    1.183800   1.2998   73.61 -0.2599 -0.1185  0.1414   905.3524  0.065737 -447.635834 -447.629364 -447.628419 -447.666690  24.016 -1159.747701 -1165.464308 -1171.388621 -1082.106640
130531  gdb_130532                 c1cnc-2nnonc12       3.97028    1.794550    1.235920   2.8536   69.72 -0.2728 -0.1267  0.1461   877.8162  0.066045 -447.639065 -447.632870 -447.631926 -447.669564  23.438 -1161.775183 -1167.664355 -1173.589295 -1083.910101
130532  gdb_130533                 c1nc-2nnonc2n1       4.06848    1.847320    1.270460   0.9900   63.61 -0.2920 -0.1453  0.1467   842.9842  0.054861 -463.692568 -463.686733 -463.685789 -463.722753  21.938 -1046.744625 -1051.970520 -1057.302464  -975.059880
130533  gdb_130534                 c1cc-2cnnoc2c1       4.00119    1.679650    1.183030   2.9164   78.90 -0.2142 -0.1036  0.1106   938.8504  0.089786 -415.577706 -415.571266 -415.570322 -415.608323  25.344 -1420.480201 -1427.993993 -1435.104925 -1329.934417
130534  gdb_130535                 c1cnc-2onncc12       3.78476    1.637130    1.142800   4.1808   77.85 -0.2507 -0.1276  0.1231   953.8145  0.074446 -431.613869 -431.607826 -431.606882 -431.644077  24.601 -1294.568637 -1301.442371 -1307.960307 -1210.143576
130535  gdb_130536                 c1c-2cnnoc2cn1       4.15548    1.670690    1.191610   2.1326   72.13 -0.2298 -0.1259  0.1038   914.8750  0.078219 -431.617399 -431.611190 -431.610246 -431.647900  24.101 -1296.783744 -1303.553311 -1310.071247 -1212.542543
130536  gdb_130537              O1N=NC=C2N=CC=C12       3.89331    1.341020    0.997450   1.4009   79.86 -0.2237 -0.1104  0.1133  1065.5592  0.076953 -431.659322 -431.651941 -431.650997 -431.691460  26.736 -1323.090804 -1329.124930 -1335.642866 -1239.876835
130537  gdb_130538              O1N=NC=C2N=CN=C12       3.96298    1.366060    1.015880   3.7035   74.47 -0.2521 -0.1234  0.1287  1031.6933  0.065790 -447.725422 -447.718295 -447.717351 -447.757411  25.292 -1215.964977 -1221.269311 -1227.194251 -1139.034884
130538  gdb_130539             C#CC(=O)c1ccn[nH]1       3.54269    1.282960    0.941870   2.3477   75.26 -0.2651 -0.0835  0.1815  1138.7289  0.090137 -415.605991 -415.598425 -415.597481 -415.638580  27.497 -1438.229293 -1445.036510 -1452.147442 -1348.920957
130539  gdb_130540                C#CC(=O)c1ccno1       3.62333    1.287180    0.949780   0.5318   71.41 -0.2830 -0.0973  0.1857  1120.8611  0.076655 -435.451145 -435.443667 -435.442723 -435.483845  26.649 -1353.332973 -1359.306858 -1365.824794 -1270.831854
130540  gdb_130541                C#CC(=O)c1cnno1       3.73265    1.267410    0.946150   2.0665   67.16 -0.2977 -0.1127  0.1850  1105.4402  0.064071 -451.489373 -451.481909 -451.480965 -451.522183  26.153 -1228.717215 -1233.810706 -1239.735646 -1152.662497
130541  gdb_130542             C#CC(=O)c1c[nH]nc1       3.65972    1.213160    0.911130   2.0266   73.53 -0.2610 -0.0666  0.1944  1167.9801  0.090255 -415.607158 -415.599574 -415.598630 -415.639841  27.524 -1438.961596 -1445.757518 -1452.868450 -1349.712246
130542  gdb_130543                C#CC(=O)c1cnoc1       3.68764    1.204850    0.908140   3.2839   69.04 -0.2804 -0.0829  0.1975  1155.5938  0.076773 -435.453474 -435.445996 -435.445052 -435.486162  26.697 -1354.794441 -1360.768327 -1367.286263 -1272.285793
130543  gdb_130544                C#CC(=O)c1conn1       3.70276    1.239190    0.928460   0.4792   66.57 -0.2855 -0.0916  0.1939  1122.5035  0.063700 -451.493135 -451.485536 -451.484592 -451.525924  26.670 -1231.077904 -1236.086681 -1242.011621 -1155.010008
130544  gdb_130545                C#CC(=O)c1ncno1       3.68470    1.317280    0.970370   2.1199   65.95 -0.2960 -0.1120  0.1840  1086.9676  0.064977 -451.506481 -451.499135 -451.498191 -451.539274  25.543 -1239.452639 -1244.620176 -1250.545116 -1163.387253
130545  gdb_130546             C#CC(=O)c1cc[nH]n1       3.69559    1.246050    0.931850   4.4792   73.88 -0.2608 -0.0645  0.1963  1153.3484  0.090042 -415.605359 -415.597771 -415.596827 -415.637996  27.653 -1437.832707 -1444.626119 -1451.737051 -1348.554492
130546  gdb_130547             C#CC(=O)c1nc[nH]n1       3.75742    1.275170    0.952070   5.5603   69.03 -0.2667 -0.0738  0.1929  1118.5919  0.078368 -431.660267 -431.652839 -431.651894 -431.692930  26.447 -1323.683800 -1329.688433 -1336.205742 -1240.799274
130547  gdb_130548             C#CC(=O)c1cn[nH]n1       3.78626    1.237520    0.932680   3.1250   69.28 -0.2749 -0.0791  0.1958  1133.5537  0.078532 -431.644436 -431.637013 -431.636069 -431.677060  26.369 -1313.749705 -1319.757476 -1326.275412 -1230.840706
130548  gdb_130549                C#CC(=O)c1ccon1       3.71784    1.241970    0.930970   1.5043   69.00 -0.2809 -0.0867  0.1942  1138.5270  0.076661 -435.450219 -435.442743 -435.441799 -435.482922  26.728 -1352.751899 -1358.727040 -1365.244976 -1270.252664
130549  gdb_130550                C#CC(=O)c1ncon1       3.78424    1.268520    0.950050   2.4338   64.34 -0.2866 -0.0960  0.1906  1105.1130  0.065036 -451.507502 -451.500169 -451.499225 -451.540254  25.574 -1240.093326 -1245.269020 -1251.193960 -1164.002212
130550  gdb_130551                C#CC(=O)c1cnon1       3.79560    1.229040    0.928410   1.5797   65.11 -0.2966 -0.1041  0.1925  1123.4021  0.064475 -451.472341 -451.464969 -451.464025 -451.505048  25.843 -1218.029482 -1223.180703 -1229.105643 -1141.910130
130551  gdb_130552                C#CC(=O)c1nnon1       3.81798    1.259320    0.946970   3.1291   61.53 -0.3030 -0.1146  0.1884  1091.6504  0.051695 -467.509432 -467.502043 -467.501099 -467.542251  25.496 -1092.700247 -1096.951620 -1102.283564 -1023.028550
130552  gdb_130553                C#CC(=O)n1cccn1       3.72252    1.338980    0.984760   1.7248   74.89 -0.2667 -0.0726  0.1942  1103.4450  0.089661 -415.608532 -415.601096 -415.600152 -415.640919  27.133 -1439.823793 -1446.712587 -1453.823519 -1350.388700
130553  gdb_130554                C#CC(=O)n1ccnn1       3.73272    1.347100    0.989870   0.8339   69.97 -0.2805 -0.0903  0.1902  1081.2498  0.077297 -431.639644 -431.632278 -431.631334 -431.672088  26.322 -1310.742682 -1316.786221 -1323.304157 -1227.720731
130554  gdb_130555                C#CC(=O)n1cncn1       3.81334    1.330550    0.986380   1.9921   69.19 -0.2898 -0.0881  0.2018  1082.5965  0.078174 -431.666050 -431.658744 -431.657799 -431.698475  25.927 -1327.312684 -1333.393874 -1339.911183 -1244.278811
130555  gdb_130556                C#CC(=O)n1cnnc1       3.75816    1.302330    0.967170   4.7159   68.04 -0.2754 -0.0950  0.1803  1095.2115  0.077653 -431.655419 -431.648054 -431.647109 -431.687902  26.257 -1320.641636 -1326.685803 -1333.203111 -1237.644158
130556  gdb_130557                C#CC(=O)n1cnnn1       3.79890    1.338440    0.989730   3.3358   65.01 -0.3049 -0.1061  0.1988  1063.2950  0.065181 -447.677391 -447.670113 -447.669169 -447.709891  25.399 -1185.825093 -1191.034672 -1196.959612 -1109.215656
130557  gdb_130558                C#CC(=O)n1nccn1       3.76925    1.366310    1.002800   3.3885   71.05 -0.2900 -0.0838  0.2062  1073.4169  0.077799 -431.642377 -431.635072 -431.634128 -431.674804  26.041 -1312.457664 -1318.539481 -1325.057417 -1229.425045
130558  gdb_130559                C#CC(=O)n1ncnn1       3.78815    1.372010    1.007210   1.5701   66.04 -0.3021 -0.1032  0.1989  1052.3054  0.065499 -447.676649 -447.669421 -447.668476 -447.709136  25.186 -1185.359481 -1190.600436 -1196.524749 -1108.741887
130559  gdb_130560                C#CC(=O)n1nnnn1       3.84424    1.361180    1.005240   4.3731   61.73 -0.3227 -0.1226  0.2001  1037.1789  0.052451 -463.693658 -463.686442 -463.685498 -463.726280  24.690 -1047.428610 -1051.787915 -1057.119859  -977.273104
130560  gdb_130561             c1cn[nH]c1C(=O)C#N       3.54569    1.295140    0.948630   2.5665   70.31 -0.2864 -0.1097  0.1767  1110.3816  0.079469 -431.705327 -431.698050 -431.697106 -431.737776  25.710 -1351.959355 -1358.058743 -1364.576679 -1268.940542
130561  gdb_130562                c1cnoc1C(=O)C#N       3.67921    1.284090    0.951870   4.5079   66.35 -0.3054 -0.1253  0.1800  1097.7434  0.066001 -451.548305 -451.541132 -451.540188 -451.580817  24.867 -1265.697576 -1270.973671 -1276.898611 -1189.455860
130562  gdb_130563              c1c(onn1)C(=O)C#N       3.79180    1.262830    0.947330   2.4584   62.04 -0.3224 -0.1417  0.1807  1083.1835  0.053357 -467.584609 -467.577442 -467.576497 -467.617231  24.416 -1139.874491 -1144.265172 -1149.596488 -1070.079175
130563  gdb_130564           c1c(cn[nH]1)C(=O)C#N       3.67271    1.219170    0.915330   5.3919   68.43 -0.2847 -0.0927  0.1920  1141.1362  0.079699 -431.708340 -431.701074 -431.700130 -431.740860  25.639 -1353.850040 -1359.956330 -1366.474266 -1270.875780
130564  gdb_130565              c1c(con1)C(=O)C#N       3.68434    1.214920    0.913640   1.4842   64.10 -0.3086 -0.1099  0.1987  1127.3657  0.066132 -451.552662 -451.545479 -451.544535 -451.585192  24.902 -1268.431632 -1273.701453 -1279.626393 -1192.201212
130565  gdb_130566              c1c(nno1)C(=O)C#N       3.74044    1.236510    0.929300   3.7665   61.70 -0.3169 -0.1194  0.1976  1100.1038  0.052865 -467.590570 -467.583185 -467.582241 -467.623251  25.081 -1143.615072 -1147.868956 -1153.200900 -1073.856779
130566  gdb_130567              c1nc(on1)C(=O)C#N       3.74301    1.313770    0.972450   2.8012   61.03 -0.3290 -0.1419  0.1870  1064.1902  0.054259 -467.601622 -467.594571 -467.593627 -467.634195  23.812 -1150.550302 -1155.013773 -1160.345717 -1080.724238
130567  gdb_130568             c1c[nH]nc1C(=O)C#N       3.71821    1.251700    0.936450   6.9025   68.78 -0.2850 -0.0910  0.1941  1126.5303  0.079546 -431.706805 -431.699548 -431.698604 -431.739242  25.738 -1352.886814 -1358.998751 -1365.516687 -1269.860470
130568  gdb_130569           c1[nH]nc(n1)C(=O)C#N       3.78417    1.280200    0.956580   6.8662   64.03 -0.2996 -0.1017  0.1979  1092.1963  0.067812 -447.760560 -447.753451 -447.752507 -447.792999  24.587 -1238.014389 -1243.330017 -1249.254957 -1161.366674
130569  gdb_130570           c1c(n[nH]n1)C(=O)C#N       3.81334    1.240900    0.936240   4.2921   64.22 -0.3065 -0.1066  0.1998  1107.9338  0.067944 -447.743852 -447.736749 -447.735804 -447.776284  24.516 -1227.529968 -1232.849362 -1238.773675 -1150.877861
130570  gdb_130571                c1conc1C(=O)C#N       3.76150    1.241930    0.933660   5.2720   63.86 -0.3043 -0.1149  0.1893  1114.1525  0.066062 -451.548204 -451.541040 -451.540096 -451.580701  24.912 -1265.634197 -1270.915941 -1276.840880 -1189.383069
130571  gdb_130572              c1nc(no1)C(=O)C#N       3.83171    1.267850    0.952640   4.4146   59.25 -0.3207 -0.1253  0.1954  1081.0647  0.054396 -467.604358 -467.597331 -467.596387 -467.636874  23.796 -1152.267166 -1156.745698 -1162.077642 -1082.405334
130572  gdb_130573              c1c(non1)C(=O)C#N       3.84145    1.227140    0.930040   2.7766   60.04 -0.3298 -0.1329  0.1969  1100.1624  0.053793 -467.568095 -467.561024 -467.560080 -467.600608  24.086 -1129.511807 -1133.962729 -1139.294673 -1059.648093
130573  gdb_130574              C(#N)C(=O)c1nnon1       3.86333    1.256870    0.948340   1.3470   56.59 -0.3370 -0.1438  0.1931  1068.8684  0.040937 -483.603998 -483.596882 -483.595938 -483.636599  23.844 -1003.437092 -1006.970595 -1011.709543  -940.005972
130574  gdb_130575              c1cnn(c1)C(=O)C#N       3.74053    1.347640    0.990710   4.9452   69.74 -0.2880 -0.0983  0.1897  1076.6789  0.079081 -431.706376 -431.699257 -431.698313 -431.738562  25.322 -1352.617612 -1358.816146 -1365.334082 -1269.433764
130575  gdb_130576              c1cn(nn1)C(=O)C#N       3.76658    1.350990    0.994340   4.4486   64.99 -0.3022 -0.1174  0.1848  1056.4974  0.066597 -447.734655 -447.727592 -447.726647 -447.766897  24.590 -1221.758768 -1227.103262 -1233.027575 -1144.987434
130576  gdb_130577              c1ncn(n1)C(=O)C#N       3.83682    1.336710    0.991340   2.4105   64.11 -0.3123 -0.1153  0.1970  1056.9627  0.067487 -447.761578 -447.754574 -447.753630 -447.793810  24.185 -1238.653193 -1244.034710 -1249.959650 -1161.875584
130577  gdb_130578                c1nncn1C(=O)C#N       3.76466    1.310140    0.971910   1.4382   63.07 -0.2951 -0.1227  0.1724  1069.5068  0.066852 -447.749630 -447.742545 -447.741601 -447.781952  24.577 -1231.155715 -1236.486404 -1242.411344 -1154.434582
130578  gdb_130579                c1nnnn1C(=O)C#N       3.83930    1.339670    0.993130   2.9476   60.03 -0.3286 -0.1347  0.1938  1039.6996  0.054390 -463.769844 -463.762855 -463.761910 -463.802154  23.729 -1095.236011 -1099.737760 -1105.069077 -1024.884722
130579  gdb_130580              c1cnn(n1)C(=O)C#N       3.79128    1.375040    1.009060   4.6590   66.00 -0.3150 -0.1106  0.2044  1046.6781  0.067200 -447.739109 -447.732125 -447.731181 -447.771297  24.246 -1224.553693 -1229.947760 -1235.872700 -1147.748474
130580  gdb_130581              c1nnn(n1)C(=O)C#N       3.82773    1.375780    1.012030   2.8739   61.11 -0.3261 -0.1315  0.1946  1027.4851  0.054777 -463.770210 -463.763287 -463.762342 -463.802456  23.474 -1095.465679 -1100.008844 -1105.340161 -1025.074230
130581  gdb_130582              C(#N)C(=O)n1nnnn1       3.89033    1.362140    1.008890   0.7842   56.82 -0.3478 -0.1525  0.1953  1013.5861  0.041642 -479.784260 -479.777337 -479.776392 -479.816642  23.049  -955.678009  -959.331994  -964.070315  -891.749275
130582  gdb_130583              O=C1C=C(ON=N1)C#C       2.04422    0.914350    0.646630   3.5743   66.46 -0.2676 -0.0683  0.1993  1564.8147  0.058235 -451.568553 -451.557471 -451.556527 -451.610939  32.713 -1278.403378 -1281.226541 -1287.151481 -1208.357686
130583  gdb_130584              O=C1C=C(ON=N1)C#N       2.02698    0.928360    0.665780   3.8078   60.80 -0.2923 -0.0954  0.1969  1511.5929  0.047740 -467.668480 -467.657750 -467.656806 -467.710202  30.834 -1192.504298 -1194.659164 -1199.991108 -1128.419314
130584  gdb_130585               c1c2n(nnc1=O)CC2       4.23748    1.412360    1.073800   7.9760   73.32 -0.2279 -0.0617  0.1662  1041.6563  0.102316 -432.837689 -432.830734 -432.829790 -432.869663  25.814 -1434.675082 -1442.753633 -1450.457561 -1337.987240
130585  gdb_130586           c1c2c([nH]n1)C=CC2=O       3.55152    1.649580    1.126400   4.2415   71.98 -0.2327 -0.0901  0.1426   972.0394  0.092986 -415.638213 -415.631956 -415.631012 -415.668887  24.373 -1458.448888 -1466.077515 -1473.188447 -1367.938872
130586  gdb_130587              c1c2c(on1)C=CC2=O       3.58032    1.651600    1.130230   2.2291   67.51 -0.2511 -0.1090  0.1421   955.9628  0.079464 -435.484636 -435.478480 -435.477536 -435.515289  23.624 -1374.348876 -1381.152329 -1387.670265 -1290.563247
130587  gdb_130588              O=C1C=CC2=C1N=NO2       2.20327    1.970430    1.040180   2.0539   72.68 -0.2638 -0.1010  0.1628  1013.0189  0.065812 -451.572779 -451.565637 -451.564693 -451.604836  25.496 -1281.055231 -1286.350779 -1292.275719 -1204.527998
130588  gdb_130589         c1c2c([nH]n1)C(=O)C=C2       3.50004    1.679320    1.134830   1.5366   71.87 -0.2309 -0.0942  0.1367   967.5040  0.093021 -415.636430 -415.630160 -415.629216 -415.667149  24.312 -1457.330039 -1464.950508 -1472.061440 -1366.848261
130589  gdb_130590           C1=CC(=O)c2c1nn[nH]2       3.58687    1.686620    1.147190   1.3794   67.25 -0.2468 -0.1079  0.1389   943.1954  0.080594 -431.667721 -431.661577 -431.660632 -431.698378  23.489 -1328.361252 -1335.171607 -1341.688916 -1244.217943
130590  gdb_130591            c1c2c(on1)C(=O)C=C2       3.50930    1.695290    1.143080   4.3255   67.25 -0.2489 -0.1135  0.1354   950.3096  0.079405 -435.477369 -435.471186 -435.470241 -435.508073  23.628 -1369.788769 -1376.575278 -1383.092587 -1286.035142
130591  gdb_130592              O=C1C=CC2=C1ON=N2       3.56827    1.343500    0.976020   4.8347   75.55 -0.2424 -0.1026  0.1399  1066.8220  0.065373 -451.557892 -451.550661 -451.549717 -451.590015  25.853 -1271.713504 -1276.953205 -1282.878145 -1195.227687
130592  gdb_130593                c1cnn2c1C=CC2=O       3.43325    1.850160    1.202260   4.6753   73.83 -0.2464 -0.0981  0.1482   928.0567  0.092503 -415.655090 -415.648939 -415.647995 -415.685709  23.879 -1469.039357 -1476.734500 -1483.845432 -1378.494828
130593  gdb_130594            c1c2n(nn1)C(=O)C=C2       3.51266    1.831040    1.203630   5.5064   69.36 -0.2669 -0.1155  0.1515   910.3840  0.080185 -431.684730 -431.678675 -431.677730 -431.715318  23.059 -1339.034553 -1345.900756 -1352.418064 -1254.847945
130594  gdb_130595            c1nc2n(n1)C(=O)C=C2       3.52453    1.859550    1.217300   3.1015   67.34 -0.2656 -0.1152  0.1504   902.6985  0.080882 -431.709932 -431.703911 -431.702966 -431.740533  22.801 -1354.849034 -1361.736573 -1368.253882 -1270.670584
130595  gdb_130596              c1cnn2c1C(=O)C=C2       3.64982    1.717640    1.167980   1.5685   73.77 -0.2446 -0.0982  0.1464   947.5309  0.092376 -415.644047 -415.637853 -415.636909 -415.674723  23.987 -1462.109775 -1469.777935 -1476.888867 -1371.601015
130596  gdb_130597              c1nc2n(n1)C=CC2=O       3.66778    1.767040    1.192520   3.5150   67.76 -0.2619 -0.1160  0.1459   917.8051  0.080619 -431.694246 -431.688177 -431.687233 -431.724862  22.967 -1345.005928 -1351.863346 -1358.381282 -1260.836891
130597  gdb_130598              c1c2n(nn1)C=CC2=O       3.71949    1.708710    1.170840   2.6708   69.10 -0.2756 -0.1146  0.1610   928.4692  0.080231 -431.674631 -431.668577 -431.667633 -431.705217  23.048 -1332.697339 -1339.564170 -1346.082106 -1248.509477
130598  gdb_130599             C#Cc1c(=O)cc[nH]n1       3.08984    1.545630    1.030260   5.0357   78.63 -0.2309 -0.0569  0.1740  1060.0380  0.090186 -415.598381 -415.591001 -415.590057 -415.630318  27.939 -1433.453949 -1440.377884 -1447.488815 -1343.736477
130599  gdb_130600                C#Cc1c(=O)ccon1       3.09242    1.550540    1.032730   1.9444   72.93 -0.2569 -0.0792  0.1778  1043.5885  0.076528 -435.437957 -435.430652 -435.429708 -435.469952  27.141 -1345.057384 -1351.139829 -1357.657765 -1262.113872
130600  gdb_130601                c1conc(c1=O)C#N       3.08002    1.565130    1.037780   5.9834   66.52 -0.2796 -0.1057  0.1739  1018.1255  0.066113 -451.536713 -451.529765 -451.528821 -451.568493  25.140 -1258.423491 -1263.840777 -1269.765717 -1181.722439
130601  gdb_130602                c1concc(=O)c1=O       2.71930    1.682170    1.039270   3.4758   67.75 -0.2635 -0.1122  0.1512  1024.1331  0.076850 -472.588470 -472.581203 -472.580259 -472.621889  25.917 -1302.829793 -1308.935456 -1315.453392 -1220.523830
130602  gdb_130603                O=C1C=CON=NC1=O       3.54932    0.862300    0.711210   4.4560   56.00 -0.2675 -0.1129  0.1546  1428.9005  0.061177 -488.758762 -488.749074 -488.748130 -488.800256  28.841 -1261.085385 -1264.782668 -1270.707608 -1190.223931
130603  gdb_130604               c1c(=O)cnn2c1CC2       4.14911    1.387890    1.053970   6.1058   77.69 -0.2217 -0.0381  0.1836  1071.2680  0.115278 -416.817196 -416.810353 -416.809409 -416.848611  26.219 -1570.419711 -1579.457723 -1587.754647 -1467.003718
130604  gdb_130605             c1c(=O)nc2n(n1)CC2       4.13159    1.458620    1.093080   6.2481   72.36 -0.2385 -0.0578  0.1807  1027.2016  0.103422 -432.875506 -432.868727 -432.867783 -432.907121  25.276 -1458.405590 -1466.594582 -1474.298510 -1361.492472
130605  gdb_130606             C#Cc1cc(=O)cn[nH]1       3.70882    1.226390    0.921630   5.3711   79.01 -0.2326 -0.0611  0.1715  1159.2957  0.090241 -415.599760 -415.592380 -415.591436 -415.631718  27.857 -1434.319284 -1441.243218 -1448.354150 -1344.614990
130606  gdb_130607           c1c(=O)cn[nH]c(=O)n1       3.30254    1.458630    1.065520   1.9248   67.78 -0.2717 -0.1162  0.1555  1023.3611  0.078615 -468.810591 -468.803534 -468.802589 -468.842754  25.611 -1281.337610 -1287.574422 -1294.091730 -1197.883306
130607  gdb_130608               C#Cc1c[nH]ncc1=O       3.12647    1.484560    1.006590   5.1354   78.67 -0.2286 -0.0558  0.1728  1076.4602  0.090388 -415.600959 -415.593569 -415.592625 -415.632925  27.875 -1435.071667 -1441.989327 -1449.100259 -1345.372393
130608  gdb_130609                C#Cc1cc(=O)cno1       3.73811    1.239600    0.930900   3.1048   75.71 -0.2565 -0.0829  0.1736  1137.9328  0.076450 -435.440243 -435.432945 -435.432001 -435.472243  27.079 -1346.491869 -1352.578707 -1359.096643 -1263.551495
130609  gdb_130610                c1c(=O)cnoc1C#N       3.71877    1.245740    0.933150   1.2119   68.55 -0.2786 -0.1077  0.1709  1111.3217  0.065898 -451.536752 -451.529772 -451.528828 -451.568603  25.179 -1258.447964 -1263.845169 -1269.770109 -1181.791465
130610  gdb_130611                C#Cc1nc(=O)cno1       3.73943    1.305330    0.967570   3.1033   69.78 -0.2695 -0.0917  0.1778  1090.0139  0.064585 -451.495772 -451.488530 -451.487586 -451.528038  26.058 -1232.732645 -1237.965443 -1243.890383 -1156.336562
130611  gdb_130612              c1c(=O)nc(on1)C#N       3.72795    1.309030    0.968830   2.7870   63.03 -0.2940 -0.1179  0.1761  1065.4804  0.053917 -467.589840 -467.582901 -467.581957 -467.621957  24.270 -1143.156991 -1147.690743 -1153.022687 -1073.044783
130612  gdb_130613              c1c(=O)cnoc(=O)n1       3.07006    1.571110    1.181680   2.4144   61.89 -0.2916 -0.1332  0.1584   956.1544  0.064582 -488.652409 -488.645349 -488.644405 -488.684584  25.190 -1194.347920 -1199.694297 -1205.619237 -1117.638710
130613  gdb_130614                  C#Cc1concc1=O       3.11608    1.484950    1.005690   2.3598   73.43 -0.2544 -0.0773  0.1771  1063.1273  0.076646 -435.441003 -435.433685 -435.432741 -435.473021  27.128 -1346.968776 -1353.043063 -1359.560999 -1264.039697
130614  gdb_130615              c1c(=O)c(con1)C#N       3.09457    1.498400    1.009570   3.8522   66.62 -0.2827 -0.0981  0.1846  1037.4320  0.066330 -451.542333 -451.535384 -451.534439 -451.574159  25.028 -1261.950092 -1267.366750 -1273.291062 -1185.277905
130615  gdb_130616              c1c(=O)c(=O)ncon1       2.57892    1.793420    1.218420   3.0275   61.07 -0.2687 -0.1119  0.1568   937.6930  0.064435 -488.649577 -488.642335 -488.641391 -488.682139  25.359 -1192.570814 -1197.802984 -1203.727924 -1116.104450
130616  gdb_130617                C#Cc1c(=O)cnon1       3.17301    1.527430    1.031080   0.9106   70.03 -0.2703 -0.1018  0.1685  1028.9630  0.063796 -451.444182 -451.436924 -451.435980 -451.476237  26.563 -1200.359456 -1205.582213 -1211.507153 -1123.830968
130617  gdb_130618              c1c(=O)c(non1)C#N       3.15578    1.539860    1.034890   3.3272   63.55 -0.2938 -0.1263  0.1675  1004.5067  0.053256 -467.541082 -467.534161 -467.533216 -467.572930  24.659 -1112.560907 -1117.105955 -1122.437271 -1042.279899
130618  gdb_130619              c1c(=O)c(=O)cnon1       2.69010    1.716110    1.047730   0.7936   64.96 -0.2839 -0.1337  0.1502  1002.5021  0.063403 -488.589334 -488.582014 -488.581069 -488.622741  25.826 -1154.767790 -1159.951014 -1165.875326 -1078.831671
130619  gdb_130620                O=C1C=NON=NC1=O       1.97863    1.162650    1.135420   2.7801   52.34 -0.2778 -0.1443  0.1335  1137.4377  0.048795 -504.763168 -504.753720 -504.752776 -504.801988  28.234 -1115.246018 -1118.204723 -1123.536667 -1049.083979
130620  gdb_130621          c1c2c([nH]n1)CC(=O)C2       4.77662    1.251520    1.003990   1.4938   71.18 -0.2382 -0.0285  0.2096  1094.5394  0.115757 -416.853500 -416.846686 -416.845742 -416.885043  26.348 -1593.200798 -1602.257008 -1610.553932 -1489.865126
130621  gdb_130622             c1c2c(on1)CC(=O)C2       4.79704    1.261720    1.011480   1.3672   67.64 -0.2573 -0.0416  0.2157  1074.2100  0.102398 -436.703029 -436.696380 -436.695436 -436.734467  25.429 -1511.049830 -1519.321026 -1527.024954 -1414.385833
130622  gdb_130623            C1c2c(nn[nH]2)CC1=O       4.82188    1.276550    1.022120   3.4433   67.52 -0.2543 -0.0395  0.2148  1062.6616  0.103390 -432.887723 -432.881061 -432.880117 -432.919135  25.489 -1466.071867 -1474.334278 -1482.038206 -1369.031365
130623  gdb_130624               C1c2c(onn2)CC1=O       4.76148    1.285670    1.025190   1.5850   64.88 -0.2668 -0.0592  0.2077  1045.8966  0.089086 -452.744183 -452.737275 -452.736331 -452.775813  25.730 -1388.270164 -1395.489655 -1402.600587 -1298.104023
130624  gdb_130625          c1c2c([nH]n1)CC(=O)N2       5.10742    1.272790    1.025370   1.5352   68.55 -0.2105 -0.0024  0.2081  1060.5300  0.104679 -432.914897 -432.908101 -432.907157 -432.946182  26.167 -1483.123797 -1491.302121 -1499.006049 -1386.003601
130625  gdb_130626             c1c2c(on1)CC(=O)N2       5.12854    1.282080    1.032270   1.6748   64.99 -0.2277 -0.0302  0.1975  1040.7819  0.091113 -452.761615 -452.754918 -452.753974 -452.792965  25.308 -1399.208901 -1406.560796 -1413.671728 -1308.867057
130626  gdb_130627            C1c2c(nn[nH]2)NC1=O       5.15224    1.303490    1.047070   3.1136   64.88 -0.2260 -0.0204  0.2056  1026.9451  0.092436 -448.950406 -448.943808 -448.942863 -448.981540  25.152 -1356.801842 -1364.215234 -1371.325538 -1265.964267
130627  gdb_130628               C1c2c(nno2)NC1=O       5.12387    1.311710    1.051190   1.2140   61.96 -0.2394 -0.0574  0.1820  1009.5625  0.078198 -468.801873 -468.795125 -468.794181 -468.833247  25.143 -1275.866987 -1282.297699 -1288.815635 -1191.917577
130628  gdb_130629             c1c2c(on1)NC(=O)C2       5.08470    1.294010    1.038130   0.9859   65.47 -0.2292 -0.0202  0.2090  1036.9035  0.091237 -452.767904 -452.761299 -452.760355 -452.799044  25.241 -1403.155305 -1410.564931 -1417.675863 -1312.681685
130629  gdb_130630             O=C1CC2=C(N1)ON=N2       3.25860    1.293910    0.931540   1.5694   69.09 -0.2493 -0.0801  0.1692  1118.5272  0.078176 -468.857899 -468.850495 -468.849551 -468.890362  26.511 -1311.023806 -1317.042872 -1323.560808 -1227.757754
130630  gdb_130631          c1c2c([nH]n1)NC(=O)C2       5.08387    1.278290    1.027940   1.9760   68.70 -0.2119  0.0003  0.2122  1058.8268  0.104346 -432.915346 -432.908427 -432.907483 -432.946787  26.421 -1483.405548 -1491.506689 -1499.210617 -1386.383244
130631  gdb_130632          c1c2c([nH]n1)CC(=O)O2       5.11817    1.310300    1.050040   3.5419   64.04 -0.2347 -0.0193  0.2154  1028.1020  0.092390 -452.785261 -452.778876 -452.777932 -452.816172  24.559 -1414.046978 -1421.594657 -1428.705589 -1323.429659
130632  gdb_130633            c1c2c([nH]n1)CCC2=O       3.18375    1.617860    1.087090   4.7089   72.90 -0.2376 -0.0245  0.2131  1033.2650  0.116515 -416.860456 -416.853663 -416.852719 -416.891969  25.992 -1597.565750 -1606.635138 -1614.932062 -1494.211253
130633  gdb_130634               c1c2c(on1)CCC2=O       3.21518    1.618790    1.091160   2.5631   68.98 -0.2533 -0.0399  0.2134  1016.2032  0.103028 -436.709230 -436.702570 -436.701626 -436.740662  25.198 -1514.941013 -1523.205306 -1530.909234 -1418.273251
130634  gdb_130635               O=C1CCC2=C1N=NO2       2.11150    1.880870    1.007080   1.9243   73.54 -0.2538 -0.0846  0.1692  1073.4975  0.088750 -452.784684 -452.776871 -452.775927 -452.818162  27.353 -1413.684906 -1420.336501 -1427.447433 -1324.678402
130635  gdb_130636          c1c2c([nH]n1)C(=O)CC2       3.12979    1.655090    1.097170   2.0121   73.66 -0.2487 -0.0509  0.1978  1027.1614  0.116502 -416.858458 -416.851655 -416.850711 -416.889999  25.966 -1596.311987 -1605.375100 -1613.672024 -1492.975060
130636  gdb_130637             c1c2c(on1)C(=O)CC2       3.14184    1.670540    1.105450   4.8633   69.82 -0.2601 -0.0731  0.1871  1009.2220  0.103074 -436.702130 -436.695471 -436.694527 -436.733611  25.093 -1510.485699 -1518.750620 -1526.454548 -1413.848686
130637  gdb_130638               C1CC(=O)c2c1nno2       3.20584    1.674100    1.114880   3.8850   66.31 -0.2739 -0.0931  0.1808   985.5366  0.090119 -452.741384 -452.734646 -452.733702 -452.772911  25.037 -1386.513766 -1393.839934 -1400.950866 -1296.282992
130638  gdb_130639                 c1cnn2c1CCC2=O       3.09367    1.810270    1.158280   4.8741   73.50 -0.2551 -0.0366  0.2184   988.8007  0.116163 -416.870451 -416.863769 -416.862825 -416.901971  25.433 -1603.837703 -1612.976744 -1621.273668 -1500.487598
130639  gdb_130640             c1c2n(nn1)C(=O)CC2       3.15388    1.793460    1.159620   6.0592   68.73 -0.2708 -0.0591  0.2116   970.8076  0.103761 -432.899567 -432.892950 -432.892006 -432.931143  24.681 -1473.504084 -1481.794733 -1489.498661 -1376.566493
130640  gdb_130641             c1nc2n(n1)C(=O)CC2       3.17369    1.820410    1.173560   3.6202   68.28 -0.2799 -0.0505  0.2294   961.8112  0.104609 -432.930079 -432.923562 -432.922618 -432.961459  24.335 -1492.650638 -1501.004038 -1508.707966 -1395.590056
130641  gdb_130642               c1cnn2c1C(=O)CC2       3.24820    1.692270    1.128210   1.9306   74.54 -0.2554 -0.0520  0.2034  1006.2064  0.116352 -416.860889 -416.854179 -416.853235 -416.892446  25.411 -1597.837462 -1606.958933 -1615.255857 -1494.510575
130642  gdb_130643               c1nc2n(n1)CCC2=O       3.26679    1.741260    1.152110   4.1198   69.66 -0.2668 -0.0676  0.1993   975.3165  0.104798 -432.915365 -432.908841 -432.907897 -432.946759  24.262 -1483.417471 -1491.766478 -1499.470406 -1386.365674
130643  gdb_130644               c1c2n(nn1)CCC2=O       3.30644    1.680760    1.129980   3.5378   69.67 -0.2681 -0.0664  0.2017   987.4861  0.104166 -432.892218 -432.885620 -432.884676 -432.923749  24.540 -1468.892520 -1477.195092 -1484.899020 -1371.926692
130644  gdb_130645               c1cnn2c1CC(=O)C2       4.76465    1.320490    1.047440   1.5521   71.70 -0.2452 -0.0411  0.2042  1063.0220  0.115474 -416.855380 -416.848662 -416.847718 -416.886863  25.794 -1594.380515 -1603.496966 -1611.793890 -1491.007192
130645  gdb_130646               c1cnn2c1NC(=O)C2       5.07404    1.344510    1.070050   2.1164   69.32 -0.2247 -0.0155  0.2093  1029.5713  0.104484 -432.920711 -432.914050 -432.913106 -432.951940  25.518 -1486.772134 -1495.035172 -1502.739100 -1389.616798
130646  gdb_130647               c1cnn2c1OC(=O)C2       5.09330    1.382770    1.095060   0.9570   64.71 -0.2454 -0.0340  0.2114   998.5667  0.092115 -452.789981 -452.783676 -452.782732 -452.820952  23.960 -1417.008821 -1424.606700 -1431.717632 -1326.429152
130647  gdb_130648             c1nc2n(n1)CC(=O)C2       4.85245    1.344240    1.066670   0.8895   66.90 -0.2657 -0.0508  0.2149  1030.8644  0.104033 -432.916219 -432.909687 -432.908743 -432.947548  24.627 -1483.953363 -1492.297351 -1500.001279 -1386.860778
130648  gdb_130649             c1nc2n(n1)CC(=O)N2       5.16444    1.373490    1.092450   0.4855   64.09 -0.2454 -0.0276  0.2179   996.0947  0.093135 -448.983421 -448.976968 -448.976024 -449.014535  24.218 -1377.519052 -1385.023432 -1392.134364 -1286.668926
130649  gdb_130650             c1nc2n(n1)CC(=O)O2       5.18930    1.414040    1.119120   2.4022   59.67 -0.2681 -0.0467  0.2214   965.3617  0.080694 -468.850347 -468.844219 -468.843275 -468.881227  22.729 -1306.284858 -1313.104626 -1319.622562 -1222.025459
130650  gdb_130651             c1c2n(nn1)CC(=O)C2       4.91378    1.310440    1.048080   2.8504   67.38 -0.2625 -0.0534  0.2091  1043.4436  0.103330 -432.888879 -432.882288 -432.881344 -432.920301  24.903 -1466.797267 -1475.104232 -1482.808160 -1369.763041
130651  gdb_130652             c1c2n(nn1)CC(=O)N2       5.24570    1.333820    1.070630   2.8285   65.33 -0.2434 -0.0313  0.2121  1010.1813  0.092335 -448.953024 -448.946526 -448.945582 -448.984107  24.596 -1358.444661 -1365.920803 -1373.031735 -1267.575083
130652  gdb_130653             c1c2n(nn1)CC(=O)O2       5.26266    1.371080    1.095250   1.6770   60.86 -0.2642 -0.0493  0.2149   979.8191  0.079863 -468.820371 -468.814208 -468.813264 -468.851214  23.100 -1287.474648 -1294.272453 -1300.790389 -1203.192032
130653  gdb_130654                 c1cnn2c1NCC2=O       3.21020    1.830290    1.176390   5.2922   70.57 -0.2229 -0.0335  0.1895   958.2033  0.104638 -432.909996 -432.903481 -432.902537 -432.940962  25.245 -1480.048375 -1488.403030 -1496.106958 -1382.728004
130654  gdb_130655             c1c2n(nn1)C(=O)CN2       3.27938    1.809850    1.176920   6.4859   66.20 -0.2388 -0.0569  0.1820   940.8602  0.092108 -448.937998 -448.931541 -448.930597 -448.968979  24.568 -1349.015711 -1356.517581 -1363.628513 -1258.082126
130655  gdb_130656             c1nc2n(n1)C(=O)CN2       3.31116    1.840070    1.193400   4.2528   65.26 -0.2454 -0.0444  0.2010   930.6619  0.093137 -448.973682 -448.967301 -448.966357 -449.004579  24.180 -1371.407742 -1378.957303 -1386.068235 -1280.421447
130656  gdb_130657                 c1cnn2c1OCC2=O       3.25270    1.845170    1.186180   3.4922   66.42 -0.2436 -0.0447  0.1990   937.8208  0.092154 -452.782186 -452.775888 -452.774944 -452.813076  23.965 -1412.117388 -1419.719660 -1426.830592 -1321.486891
130657  gdb_130658             c1c2n(nn1)C(=O)CO2       3.32354    1.822880    1.186080   4.7246   62.15 -0.2606 -0.0691  0.1916   921.0962  0.079569 -468.808257 -468.802017 -468.801073 -468.839164  23.286 -1279.873004 -1286.622491 -1293.140427 -1195.630548
130658  gdb_130659             c1nc2n(n1)C(=O)CO2       3.35504    1.857110    1.204570   2.2779   61.13 -0.2717 -0.0579  0.2138   910.3552  0.080779 -468.843617 -468.837510 -468.836566 -468.874399  22.720 -1302.061722 -1308.894668 -1315.412604 -1217.740828
130659  gdb_130660                C#Cc1c(=O)ncon1       3.19208    1.571550    1.053090   2.0662   68.09 -0.2710 -0.0948  0.1762  1011.8563  0.064742 -451.496093 -451.488869 -451.487925 -451.528365  26.104 -1232.934076 -1238.178168 -1244.103108 -1156.541758
130660  gdb_130661              c1nc(=O)c(no1)C#N       3.17755    1.585030    1.057520   4.7993   61.77 -0.2947 -0.1230  0.1717   987.2853  0.054237 -467.592559 -467.585680 -467.584736 -467.624599  24.170 -1144.863188 -1149.434591 -1154.766535 -1074.702661
130661  gdb_130662                O=C1N=CON=NC1=O       1.44719    1.022060    0.938390   1.6593   52.69 -0.2965 -0.0583  0.2382  1357.2781  0.044392 -504.834620 -504.821685 -504.820741 -504.881517  33.254 -1160.082791 -1160.853372 -1166.185316 -1098.989142
130662  gdb_130663               O=C1N=NN2CCC2=N1       4.19634    1.505360    1.147560   7.2223   67.49 -0.2452 -0.0772  0.1680   981.1532  0.090557 -448.895086 -448.888444 -448.887500 -448.926371  24.838 -1322.088044 -1329.473825 -1336.584757 -1231.345223
130663  gdb_130664              O=C1N=NOC(=N1)C#C       2.15234    0.924210    0.673740   2.5412   61.84 -0.2902 -0.0817  0.2085  1508.1919  0.047801 -467.654973 -467.644185 -467.643240 -467.697026  31.075 -1184.028534 -1186.147005 -1191.478321 -1120.151256
130664  gdb_130665              O=C1N=NOC(=N1)C#N       2.16596    0.912580    0.668190   2.3103   56.26 -0.3264 -0.1109  0.2155  1492.4597  0.037275 -483.751542 -483.741116 -483.740172 -483.793369  29.227 -1096.022280 -1097.478728 -1102.217676 -1038.380558
130665  gdb_130666                O=C1N=NOC=C1C#C       3.09487    0.765280    0.647690   2.6887   66.57 -0.2462 -0.0715  0.1747  1589.8110  0.058265 -451.567178 -451.556012 -451.555068 -451.609472  32.866 -1277.540553 -1280.311005 -1286.235945 -1207.437130
130666  gdb_130667                O=C1N=NOC=C1C#N       3.21586    1.657200    1.093630   4.5888   72.34 -0.2739 -0.1613  0.1126   953.7054  0.053342 -430.395031 -430.387870 -430.386926 -430.426937  25.397 -1157.588443 -1161.983516 -1167.315460 -1087.599854
130667  gdb_130668                C#Cc1c(=O)nnon1       3.20857    1.544130    1.042450   2.2485   67.38 -0.2731 -0.1197  0.1534  1005.5165  0.050290 -467.475322 -467.467716 -467.466772 -467.508381  26.916 -1071.295915 -1075.411119 -1080.743063 -1001.774820
130668  gdb_130669                O=C1N=NON=C1C#N       2.30075    0.859270    0.814610   2.7369   60.64 -0.2671 -0.1220  0.1451  1391.0653  0.034898 -483.643747 -483.633050 -483.632106 -483.684494  30.516 -1028.379947 -1029.666340 -1034.405288  -970.060516
130669  gdb_130670                O=C1N=NON=NC1=O       1.53481    0.986230    0.876040   0.3931   51.11 -0.2921 -0.1190  0.1732  1373.7252  0.030065 -520.788601 -520.775326 -520.774382 -520.836528  33.637  -982.601283  -982.269331  -987.008279  -928.531342
130670  gdb_130671            C1CC1c2[nH]c(=O)on2       5.50149    0.987950    0.893950   5.8877   67.84 -0.2494 -0.0040  0.2454  1259.2089  0.113690 -453.958248 -453.950691 -453.949746 -453.991221  27.964 -1522.255258 -1530.844601 -1539.140898 -1419.560900
130671  gdb_130672              O=C1NC(=NO1)C1CN1       5.73679    0.991320    0.899000   4.5067   64.48 -0.2550 -0.0165  0.2384  1226.9128  0.102583 -469.996258 -469.988900 -469.987956 -470.028889  26.895 -1397.502704 -1405.327741 -1413.031669 -1300.971112
130672  gdb_130673              O=C1NC(=NO1)C1CO1       4.50009    1.095420    0.935340   5.1265   60.57 -0.2609 -0.0236  0.2373  1166.9628  0.089667 -489.876023 -489.868826 -489.867882 -489.908349  26.155 -1334.325097 -1341.362611 -1348.473543 -1244.339679
130673  gdb_130674            C1CN1c2[nH]c(=O)on2       5.39784    1.061350    0.930580   5.9077   64.84 -0.2461  0.0057  0.2518  1189.8901  0.102037 -469.994243 -469.986904 -469.985960 -470.026627  27.011 -1396.238273 -1404.075233 -1411.779161 -1299.551686
130674  gdb_130675           c1c(=O)[nH]c(=O)cnn1       2.46692    1.807900    1.114560   0.5711   65.15 -0.2633 -0.1014  0.1618   989.5230  0.078256 -468.816724 -468.809685 -468.808741 -468.848573  25.805 -1285.186123 -1291.434230 -1297.952166 -1201.534780
130675  gdb_130676             C#CCc1[nH]c(=O)on1       6.37266    0.904330    0.795810   5.4124   65.36 -0.2607 -0.0060  0.2548  1319.6104  0.088214 -452.729816 -452.721835 -452.720891 -452.763162  28.699 -1379.254742 -1385.800916 -1392.911848 -1290.165407
130676  gdb_130677    c1c2c([nH]c(=O)[nH]2)[nH]n1       5.42550    1.306860    1.053180   1.7889   65.65 -0.1977  0.0201  0.2177  1022.2109  0.093083 -448.972716 -448.965661 -448.964716 -449.004240  26.367 -1370.801568 -1377.928188 -1385.038492 -1280.208721
130677  gdb_130678       c1c2c([nH]c(=O)[nH]2)on1       5.43086    1.321060    1.062580   1.3443   62.68 -0.2132 -0.0133  0.1998  1001.2100  0.080006 -468.822896 -468.816215 -468.815271 -468.854049  25.093 -1289.059108 -1295.531864 -1302.049800 -1204.971020
130678  gdb_130679    c12c([nH]c(=O)[nH]1)nn[nH]2       5.47883    1.336700    1.074540   3.4820   62.54 -0.2117 -0.0082  0.2035   989.6420  0.080758 -465.006119 -464.999315 -464.998370 -465.037404  25.354 -1243.158080 -1249.553024 -1256.070333 -1158.792632
130679  gdb_130680             O=C1NC2=C(N1)N=NO2       3.18956    1.359840    0.954360   1.6814   67.16 -0.2291 -0.0928  0.1363  1082.2608  0.066523 -484.907079 -484.899633 -484.898689 -484.939397  26.607 -1193.280527 -1198.384058 -1204.308998 -1116.300860
130680  gdb_130681       c1c2c([nH]c(=O)o2)[nH]n1       5.47417    1.337640    1.074960   4.0977   61.58 -0.2182  0.0068  0.2250   993.3077  0.080756 -468.839959 -468.833335 -468.832391 -468.871141  24.688 -1299.766294 -1306.274818 -1312.792754 -1215.696404
130681  gdb_130682          c1c2c([nH]c(=O)o2)on1       5.47010    1.351110    1.083490   1.1092   58.66 -0.2349 -0.0270  0.2079   973.2858  0.067634 -488.688341 -488.682108 -488.681164 -488.719096  23.485 -1216.895573 -1222.760900 -1228.685840 -1139.295300
130682  gdb_130683       c12c(nn[nH]1)oc(=O)[nH]2       5.53112    1.370550    1.098390   5.9918   58.43 -0.2335 -0.0217  0.2118   960.5491  0.068322 -484.871475 -484.865051 -484.864107 -484.902497  23.755 -1170.938697 -1176.683541 -1182.608481 -1093.145778
130683  gdb_130684             O=C1NC2=C(O1)N=NO2       3.09212    1.419830    0.973040   0.4787   63.21 -0.2489 -0.1070  0.1419  1053.4663  0.054200 -504.778170 -504.771082 -504.770138 -504.810284  25.016 -1124.659908 -1129.099534 -1134.431478 -1054.289794
130684  gdb_130685          c1c2c(oc(=O)[nH]2)on1       5.48009    1.355300    1.086580   3.9594   58.22 -0.2344 -0.0251  0.2093   971.7862  0.067570 -488.689115 -488.682784 -488.681840 -488.720021  23.602 -1217.381265 -1223.185096 -1229.110036 -1139.875746
130685  gdb_130686             O=C1NC2=C(ON=N2)O1       3.27499    1.371880    0.967710   4.1444   62.87 -0.2445 -0.1080  0.1365  1057.5860  0.053746 -504.777884 -504.770598 -504.769654 -504.810153  25.478 -1124.480440 -1128.795820 -1134.127764 -1054.207590
130686  gdb_130687          c1[nH]c(=O)n(n1)C2CC2       3.24022    1.390990    1.055410   2.6407   71.57 -0.2132  0.0127  0.2259  1112.5620  0.126337 -434.091416 -434.083785 -434.082841 -434.124273  28.604 -1593.548438 -1602.979898 -1611.869818 -1484.043725
130687  gdb_130688             C#CCn1c(=O)[nH]cn1       3.11207    1.272820    1.014940   2.7091   68.61 -0.2266  0.0096  0.2362  1134.8816  0.101477 -432.866792 -432.858760 -432.857816 -432.900309  29.051 -1452.937476 -1460.340200 -1468.044128 -1357.217881
130688  gdb_130689           c1[nH]c(=O)n(n1)CC#N       3.13014    1.280980    1.018060   5.0171   63.82 -0.2434 -0.0060  0.2373  1106.2290  0.091154 -448.972183 -448.964532 -448.963588 -449.005466  26.973 -1370.467106 -1377.219730 -1384.330662 -1280.978047
130689  gdb_130690            c1c2c([nH]n1)CNC2=O       3.40969    1.616020    1.103990   5.4068   68.59 -0.2477 -0.0050  0.2427  1000.5750  0.105164 -432.919101 -432.912195 -432.911251 -432.951051  25.724 -1485.761844 -1493.871143 -1501.575071 -1389.058942
130690  gdb_130691               c1c2c(on1)CNC2=O       3.44690    1.615610    1.107680   3.3192   64.74 -0.2629 -0.0329  0.2301   984.0680  0.091793 -452.767140 -452.760437 -452.759493 -452.798719  24.842 -1402.675888 -1410.024018 -1417.134950 -1312.477744
130691  gdb_130692               O=C1NCC2=C1N=NO2       2.14057    1.928860    1.021120   2.7239   69.51 -0.2608 -0.0836  0.1772  1041.5656  0.077773 -468.845815 -468.838099 -468.837155 -468.878702  26.982 -1303.440987 -1309.264271 -1315.782207 -1220.440999
130692  gdb_130693          c1c2c([nH]n1)C(=O)NC2       3.34788    1.653420    1.114520   2.8714   69.06 -0.2545 -0.0259  0.2286   994.2216  0.105550 -432.920380 -432.913673 -432.912729 -432.951626  25.514 -1486.564428 -1494.798602 -1502.502530 -1389.419760
130693  gdb_130694             c1c2c(on1)C(=O)NC2       3.35896    1.670550    1.123530   5.7563   65.44 -0.2674 -0.0526  0.2148   976.1078  0.092102 -452.763404 -452.756847 -452.755903 -452.794574  24.641 -1400.331514 -1407.771261 -1414.882193 -1309.876719
130694  gdb_130695             C1c2c(onn2)C(=O)N1       3.43068    1.671290    1.131810   4.7856   62.38 -0.2803 -0.0763  0.2039   953.6469  0.079021 -468.802142 -468.795448 -468.794504 -468.833370  24.733 -1276.035786 -1282.500384 -1289.018320 -1191.994761
130695  gdb_130696                 c1cnn2c1CNC2=O       3.29546    1.810340    1.177090   5.6068   69.19 -0.2550 -0.0186  0.2364   956.8107  0.104757 -432.927753 -432.920924 -432.919980 -432.959892  25.206 -1491.191052 -1499.348669 -1507.052597 -1394.606750
130696  gdb_130697             c1c2n(nn1)C(=O)NC2       3.36346    1.794380    1.178790   6.9102   64.96 -0.2712 -0.0396  0.2316   938.5844  0.092699 -448.957889 -448.951342 -448.950398 -448.989135  24.265 -1361.497492 -1368.942886 -1376.053818 -1270.730198
130697  gdb_130698             c1nc2n(n1)C(=O)NC2       3.39022    1.818110    1.192320   4.4149   64.14 -0.2793 -0.0330  0.2463   930.3686  0.093307 -448.986518 -448.979936 -448.978992 -449.018004  24.061 -1379.462447 -1386.885879 -1393.996811 -1288.845755
130698  gdb_130699             C#Cc1ccc(=O)[nH]n1       5.78017    1.046710    0.886230   2.8232   79.55 -0.2376 -0.0744  0.1633  1201.8803  0.090333 -415.613706 -415.606447 -415.605503 -415.645514  27.558 -1443.070525 -1450.070388 -1457.181320 -1353.272104
130699  gdb_130700             C#Cc1cnc(=O)[nH]n1       5.95863    1.068970    0.906370   3.8998   75.58 -0.2539 -0.0974  0.1565  1165.3399  0.078353 -431.659899 -431.652726 -431.651782 -431.691864  26.596 -1323.452877 -1329.617525 -1336.135461 -1240.130349
130700  gdb_130701          C#CCc1[nH]c(=O)[nH]n1       3.82091    1.062040    0.861930   3.0212   68.62 -0.2249  0.0097  0.2346  1258.3134  0.101402 -432.878276 -432.870112 -432.869168 -432.911783  29.773 -1460.143790 -1467.463682 -1475.167610 -1364.417919
130701  gdb_130702         C1CC1c2[nH]c(=O)[nH]n2       5.43401    0.979550    0.885360   3.5633   71.64 -0.2153  0.0177  0.2330  1282.5381  0.126496 -434.101988 -434.094104 -434.093160 -434.135382  29.287 -1600.182463 -1609.455163 -1618.345083 -1491.014722
130702  gdb_130703              O=C1NN=C(N1)C1CN1       5.67136    0.983010    0.890310   2.0921   68.20 -0.2226  0.0046  0.2272  1249.7706  0.115471 -450.141211 -450.133554 -450.132609 -450.174021  28.192 -1476.191077 -1484.717042 -1493.013338 -1373.034245
130703  gdb_130704              O=C1NN=C(N1)C1CO1       4.39635    1.092670    0.928820   3.1344   64.66 -0.2264 -0.0026  0.2238  1187.6669  0.102559 -470.021439 -470.013954 -470.013010 -470.053954  27.430 -1413.304008 -1421.049351 -1428.753279 -1316.699625
130704  gdb_130705         C1CN1c2[nH]c(=O)[nH]n2       5.32437    1.053790    0.924240   3.7823   68.42 -0.2134  0.0264  0.2399  1210.6325  0.114720 -450.137841 -450.130122 -450.129178 -450.170648  28.415 -1474.076372 -1482.563431 -1490.860355 -1370.917657
130705  gdb_130706             C#Cc1ncc(=O)[nH]n1       5.96174    1.073870    0.909960   1.6562   75.66 -0.2499 -0.0925  0.1574  1162.9993  0.078235 -431.655110 -431.647955 -431.647011 -431.686909  26.698 -1320.447736 -1326.623679 -1333.141615 -1237.021042
130706  gdb_130707            C1CN1c2n[nH]c(=O)o2       5.15021    1.102030    0.948220   3.9825   65.23 -0.2291  0.0137  0.2429  1171.4835  0.102159 -470.010863 -470.003365 -470.002421 -470.043525  27.092 -1406.667473 -1414.404658 -1422.108586 -1310.155333
130707  gdb_130708              O=C1NN=C2C3CC3N12       3.48536    1.695090    1.270710   3.6590   67.17 -0.2223 -0.0019  0.2203   934.4447  0.103279 -432.834584 -432.827960 -432.827016 -432.865698  25.636 -1432.726666 -1441.012923 -1448.716851 -1335.499167
130708  gdb_130709           C1C=Cc2n1c(=O)[nH]n2       3.43291    1.740790    1.163450   3.5231   70.76 -0.2136 -0.0404  0.1732   964.0534  0.104573 -432.918601 -432.911978 -432.911034 -432.949672  25.427 -1485.448090 -1493.734974 -1501.438902 -1388.193608
130709  gdb_130710             C1C=Cn2c1n[nH]c2=O       3.44773    1.722910    1.157030   3.3243   69.53 -0.2155 -0.0196  0.1960   971.3106  0.104020 -432.914588 -432.907882 -432.906938 -432.945714  25.810 -1482.929896 -1491.164697 -1498.868625 -1385.709927
130710  gdb_130711            C1Cc2n[nH]c(=O)n2C1       3.21015    1.644910    1.117210   3.8100   69.94 -0.2144  0.0224  0.2368  1034.0192  0.128429 -434.124580 -434.117391 -434.116447 -434.156374  27.169 -1614.359146 -1624.067966 -1632.957886 -1504.187391
130711  gdb_130712            C1Cn2c(=O)[nH]nc2N1       3.31362    1.670070    1.133310   4.4383   66.56 -0.2020  0.0485  0.2505  1001.8961  0.116857 -450.166269 -450.158977 -450.158033 -450.198328  26.926 -1491.915198 -1500.670203 -1508.967127 -1388.287106
130712  gdb_130713            C1COc2n1c(=O)[nH]n2       3.37461    1.679490    1.140150   3.5542   62.46 -0.2153  0.0466  0.2620   981.2539  0.104170 -470.038969 -470.031772 -470.030828 -470.071180  25.828 -1424.304240 -1432.230307 -1439.934235 -1327.509095
130713  gdb_130714             C#Cc1cc(=O)[nH]nc1       3.72698    1.214860    0.916210   3.1659   78.35 -0.2451 -0.0816  0.1635  1164.9891  0.090421 -415.614847 -415.607566 -415.606621 -415.646727  27.538 -1443.786512 -1450.772570 -1457.882875 -1354.033273
130714  gdb_130715             C#Cc1cn[nH]c(=O)n1       3.72678    1.281370    0.953520   4.2751   74.27 -0.2641 -0.1022  0.1619  1114.9105  0.078356 -431.659548 -431.652347 -431.651402 -431.691563  26.556 -1323.232621 -1329.379699 -1335.897008 -1239.941469
130715  gdb_130716             c1cc(=O)[nH]ncc1=O       3.49094    1.351340    0.974220   0.5873   72.08 -0.2647 -0.1008  0.1640  1094.3656  0.091147 -452.769326 -452.762209 -452.761264 -452.801507  26.235 -1404.047622 -1411.135964 -1418.246269 -1314.227239
130716  gdb_130717           c1c(=O)[nH]ncc(=O)n1       3.18792    1.501150    1.114790   2.3847   65.93 -0.2731 -0.1032  0.1699   999.9364  0.078583 -468.814856 -468.807787 -468.806843 -468.846879  25.731 -1284.013936 -1290.243218 -1296.761154 -1200.471780
130717  gdb_130718               C#Cc1ccn[nH]c1=O       3.18463    1.493180    1.016550   2.8453   79.28 -0.2371 -0.0819  0.1552  1068.5914  0.090557 -415.615400 -415.608137 -415.607193 -415.647246  27.420 -1444.133525 -1451.130878 -1458.241810 -1354.358950
130718  gdb_130719           c1cc(=O)c(=O)[nH]nc1       2.64183    1.767190    1.058880   4.6958   73.69 -0.2577 -0.1010  0.1567  1025.7612  0.091133 -452.764115 -452.756976 -452.756032 -452.796590  26.132 -1400.777673 -1407.852210 -1414.963142 -1311.141777
130719  gdb_130720           c1cn[nH]c(=O)c(=O)n1       2.54272    1.896100    1.239750   4.8303   65.91 -0.2657 -0.1018  0.1639   935.7518  0.078644 -468.815267 -468.808216 -468.807272 -468.847153  25.576 -1284.271842 -1290.512419 -1297.030355 -1200.643718
130720  gdb_130721            c1n[nH]c(=O)n1C2CC2       3.22498    1.358270    1.035150   2.8012   70.54 -0.2194  0.0120  0.2315  1126.8306  0.126289 -434.088365 -434.080624 -434.079680 -434.121720  28.689 -1591.633908 -1600.996342 -1609.886262 -1482.441694
130721  gdb_130722               C#CCn1cn[nH]c1=O       3.25625    1.243340    0.959370   2.4845   68.19 -0.2279  0.0107  0.2386  1159.1254  0.101572 -432.866334 -432.858256 -432.857312 -432.900027  29.023 -1452.650077 -1460.023935 -1467.727863 -1357.040923
130722  gdb_130723             c1n[nH]c(=O)n1CC#N       3.21574    1.250460    0.976690   2.8265   63.47 -0.2444 -0.0074  0.2370  1125.8380  0.091147 -448.970036 -448.962343 -448.961399 -449.003418  27.008 -1369.119844 -1375.846113 -1382.957045 -1279.692909
130723  gdb_130724             C#Cc1c(=O)[nH]ncn1       3.21678    1.546060    1.044200   0.9141   75.37 -0.2525 -0.1006  0.1519  1031.6664  0.078533 -431.657842 -431.650679 -431.649734 -431.689704  26.522 -1322.162091 -1328.333014 -1334.850322 -1238.774930
130724  gdb_130725           c1c(=O)c(=O)[nH]ncn1       2.64612    1.828760    1.126040   2.7635   68.33 -0.2656 -0.1170  0.1486   973.4787  0.078562 -468.805776 -468.798648 -468.797704 -468.838110  25.627 -1278.316154 -1284.508413 -1291.026349 -1194.969154
130725  gdb_130726              O=C1NN=NC(=C1)C#C       3.82916    1.238470    0.935800   1.5290   74.69 -0.2647 -0.0950  0.1698  1131.5342  0.077801 -431.635958 -431.628773 -431.627829 -431.667814  26.755 -1308.429684 -1314.586802 -1321.104738 -1225.038758
130726  gdb_130727              O=C1NN=NC(=C1)C#N       3.81357    1.244790    0.938470   2.6737   67.59 -0.2866 -0.1200  0.1666  1104.1795  0.067320 -447.734831 -447.727987 -447.727043 -447.766506  24.783 -1221.869210 -1227.351128 -1233.276068 -1144.742078
130727  gdb_130728             C#Cc1nc(=O)[nH]nn1       3.83359    1.305940    0.974100   2.0320   70.19 -0.2688 -0.1162  0.1526  1082.2890  0.065825 -447.683838 -447.676712 -447.675768 -447.715870  25.786 -1189.870643 -1195.175604 -1201.100544 -1112.967533
130728  gdb_130729           C(#N)c1nc(=O)[nH]nn1       3.82398    1.310710    0.976130   3.8800   63.10 -0.2945 -0.1434  0.1510  1056.8378  0.055236 -463.779651 -463.772855 -463.771911 -463.811490  23.908 -1101.389992 -1106.012850 -1111.344794 -1030.743146
130729  gdb_130730             c1cc(=O)nn[nH]c1=O       3.27887    1.472730    1.101650   2.2046   66.19 -0.2607 -0.1049  0.1558  1005.9959  0.077778 -468.790703 -468.783571 -468.782627 -468.822827  25.975 -1268.857711 -1275.047460 -1281.565396 -1185.378934
130730  gdb_130731           c1c(=O)nn[nH]c(=O)n1       3.02789    1.606600    1.222780   1.8320   61.29 -0.2707 -0.1142  0.1565   937.6698  0.065547 -484.835376 -484.828330 -484.827386 -484.867461  25.214 -1148.286249 -1153.640784 -1159.565723 -1071.160373
130731  gdb_130732           c1c(=O)[nH]nnc(=O)n1       3.14973    1.601760    1.236520   2.4902   60.82 -0.2750 -0.1137  0.1612   928.1293  0.065952 -484.842697 -484.835776 -484.834832 -484.874415  25.041 -1152.880243 -1158.313216 -1164.238155 -1075.524071
130732  gdb_130733                O=C1NN=NC=C1C#C       3.17314    1.510870    1.023530   1.2435   75.27 -0.2582 -0.0992  0.1591  1046.0347  0.078040 -431.637970 -431.630772 -431.629828 -431.669833  26.669 -1309.692232 -1315.841192 -1322.359128 -1226.305698
130733  gdb_130734                O=C1NN=NC=CC1=O       2.74322    1.736840    1.066820   2.4158   69.12 -0.2663 -0.1174  0.1489  1002.9431  0.078037 -468.781162 -468.773896 -468.772952 -468.814767  25.695 -1262.870648 -1268.976310 -1275.494246 -1180.321211
130734  gdb_130735           c1nc(=O)c(=O)[nH]nn1       2.63783    1.881770    1.260000   3.2642   61.59 -0.2798 -0.1175  0.1623   908.7223  0.065930 -484.838380 -484.831380 -484.830436 -484.870238  25.025 -1150.171286 -1155.554686 -1161.479626 -1072.902966
130735  gdb_130736            C1CC1n2c(=O)[nH]nn2       3.26434    1.394520    1.059890   0.7706   68.10 -0.2419 -0.0254  0.2165  1093.8569  0.114017 -450.108804 -450.101269 -450.100324 -450.141805  27.685 -1455.855393 -1464.457914 -1472.754210 -1352.818415
130736  gdb_130737             C#CCn1c(=O)[nH]nn1       3.13537    1.274820    1.020510   0.2781   65.10 -0.2565 -0.0294  0.2272  1115.3849  0.089116 -448.883358 -448.875422 -448.874478 -448.916950  28.160 -1314.728619 -1321.302403 -1328.413335 -1225.433461
130737  gdb_130738           C(C#N)n1c(=O)[nH]nn1       3.16211    1.278750    1.020590   3.4367   60.42 -0.2740 -0.0460  0.2280  1089.1531  0.078692 -464.986506 -464.978939 -464.977995 -465.019840  26.157 -1230.850746 -1236.766901 -1243.284837 -1147.771064
130738  gdb_130739          c1c2c([nH]n1)oc(=O)o2       5.51960    1.370790    1.098080   2.7423   57.19 -0.2413 -0.0041  0.2372   964.5842  0.068611 -488.706636 -488.700579 -488.699634 -488.737236  22.906 -1228.375850 -1234.351619 -1240.275931 -1150.678314
130739  gdb_130740             c1c2c(oc(=O)o2)on1       5.52208    1.385330    1.107500   1.9725   54.14 -0.2595 -0.0401  0.2194   944.7876  0.055234 -508.551832 -508.545976 -508.545032 -508.582329  21.931 -1143.505886 -1148.719230 -1154.051174 -1072.481279
130740  gdb_130741             O=C1OC2=C(O1)N=NO2       3.16979    1.432550    0.986650   2.6687   58.86 -0.2671 -0.1239  0.1432  1029.2344  0.041457 -524.647230 -524.640346 -524.639402 -524.679222  23.845 -1054.764818 -1058.443903 -1063.182851  -991.055712
130741  gdb_130742             c1nn(c(=O)o1)C2CC2       3.33344    1.379520    1.058380   2.8128   67.52 -0.2346 -0.0065  0.2280  1095.9421  0.113736 -453.962881 -453.955481 -453.954537 -453.995708  27.273 -1525.162507 -1533.850369 -1542.147293 -1422.376533
130742  gdb_130743                C#CCn1c(=O)ocn1       3.18497    1.267940    1.021570   2.4569   64.64 -0.2511 -0.0092  0.2419  1115.7730  0.088907 -452.737795 -452.730007 -452.729063 -452.771252  27.685 -1384.261636 -1390.928919 -1398.039851 -1295.241954
130743  gdb_130744              c1nn(c(=O)o1)CC#N       3.21289    1.272920    1.021650   3.5631   59.92 -0.2690 -0.0248  0.2442  1089.1418  0.078525 -468.841463 -468.834040 -468.833096 -468.874683  25.665 -1300.710068 -1306.717211 -1313.235147 -1217.919040
130744  gdb_130745            c1c2c([nH]n1)COC2=O       3.50667    1.615030    1.113530   5.1937   64.77 -0.2693 -0.0213  0.2480   979.3521  0.093159 -452.793891 -452.787571 -452.786627 -452.824746  24.066 -1419.462381 -1427.050847 -1434.161779 -1328.809921
130745  gdb_130746               c1c2c(on1)COC2=O       3.54054    1.615740    1.117290   2.2846   61.03 -0.2882 -0.0465  0.2417   963.0857  0.079658 -472.640304 -472.634122 -472.633177 -472.671102  23.254 -1335.356095 -1342.142605 -1348.659913 -1251.405431
130746  gdb_130747               O=C1OCC2=C1N=NO2       2.17443    1.930010    1.029150   1.3979   65.52 -0.2751 -0.0980  0.1771  1020.6910  0.065630 -488.719580 -488.712337 -488.711393 -488.751908  25.354 -1236.498327 -1241.729869 -1247.654809 -1159.885126
130747  gdb_130748          c1c2c([nH]n1)C(=O)OC2       3.45113    1.650380    1.124370   2.8025   65.23 -0.2704 -0.0452  0.2252   972.8810  0.093338 -452.793918 -452.787631 -452.786687 -452.824744  23.953 -1419.479324 -1427.088498 -1434.199430 -1328.808666
130748  gdb_130749             c1c2c(on1)C(=O)OC2       3.46096    1.668400    1.133770   5.0155   61.61 -0.2898 -0.0719  0.2178   954.7087  0.079862 -472.635561 -472.629409 -472.628464 -472.666338  23.103 -1332.379820 -1339.185155 -1345.702463 -1248.415978
130749  gdb_130750             C1c2c(onn2)C(=O)O1       3.52993    1.671810    1.142700   3.2731   58.48 -0.3014 -0.0955  0.2058   932.2217  0.066746 -488.672198 -488.665902 -488.664958 -488.703071  23.192 -1206.765695 -1212.591489 -1218.516429 -1129.239469
130750  gdb_130751                 c1cnn2c1COC2=O       3.38982    1.809720    1.188700   5.3933   65.48 -0.2699 -0.0360  0.2339   935.6190  0.092817 -452.800247 -452.794052 -452.793108 -452.831043  23.456 -1423.450828 -1431.117733 -1438.228665 -1332.761345
130751  gdb_130752             c1c2n(nn1)C(=O)OC2       3.46302    1.792320    1.189950   5.6515   61.19 -0.2867 -0.0583  0.2284   917.7609  0.080441 -468.828507 -468.822396 -468.821452 -468.859293  22.678 -1292.580061 -1299.410497 -1305.928433 -1208.261677
130752  gdb_130753             c1nc2n(n1)C(=O)OC2       3.48488    1.819210    1.204380   3.3730   60.51 -0.2954 -0.0512  0.2442   909.3867  0.081198 -468.857214 -468.851177 -468.850233 -468.887931  22.369 -1310.593962 -1317.470833 -1323.988769 -1226.232280
130753  gdb_130754                C#Cc1ccc(=O)on1       5.75077    1.061690    0.896230   5.1526   74.12 -0.2661 -0.0983  0.1678  1177.9784  0.076400 -435.452885 -435.445575 -435.444631 -435.484893  27.194 -1354.424838 -1360.504145 -1367.022081 -1271.489484
130754  gdb_130755                c1cc(=O)onc1C#N       5.71594    1.066290    0.898650   3.6797   67.67 -0.2963 -0.1218  0.1745  1149.1184  0.065923 -451.551980 -451.545012 -451.544067 -451.583808  25.233 -1268.003671 -1273.408406 -1279.332719 -1191.332739
130755  gdb_130756                C#Cc1cnc(=O)on1       5.93218    1.082180    0.915220   5.3902   70.06 -0.2835 -0.1218  0.1616  1143.4459  0.064336 -451.497655 -451.490386 -451.489442 -451.530193  26.268 -1233.914245 -1239.130100 -1245.055040 -1157.688844
130756  gdb_130757              c1c(noc(=O)n1)C#N       5.89604    1.086010    0.917090   1.8298   63.68 -0.3073 -0.1466  0.1607  1115.7273  0.053769 -467.594397 -467.587453 -467.586508 -467.626785  24.384 -1146.016549 -1150.547164 -1155.878481 -1076.074396
130757  gdb_130758                C#CCc1noc(=O)o1       6.47353    0.921630    0.810760   4.0658   61.69 -0.2889 -0.0222  0.2667  1287.2391  0.075707 -472.602350 -472.594676 -472.593732 -472.635397  27.241 -1311.539618 -1317.389885 -1323.907821 -1229.000222
130758  gdb_130759              C(C#N)c1noc(=O)o1       6.55315    0.920380    0.811060   3.5360   56.98 -0.3069 -0.0411  0.2658  1258.7626  0.065306 -488.704517 -488.697193 -488.696249 -488.737421  25.269 -1227.046159 -1232.226873 -1238.151813 -1150.794403
130759  gdb_130760                C#Cc1ncc(=O)on1       5.92282    1.089160    0.919990   3.1307   70.09 -0.2758 -0.1186  0.1572  1139.6854  0.064373 -451.493440 -451.486226 -451.485282 -451.525514  26.289 -1231.269294 -1236.519662 -1242.444602 -1154.752729
130760  gdb_130761              c1c(=O)onc(n1)C#N       5.89436    1.093920    0.922680   2.5835   63.55 -0.2993 -0.1427  0.1566  1111.3952  0.053868 -467.590926 -467.584059 -467.583114 -467.622790  24.355 -1143.838465 -1148.417399 -1153.748715 -1073.567498
130761  gdb_130762               C1CC1c2noc(=O)o2       5.55436    1.009160    0.913570   4.8786   64.48 -0.2738 -0.0191  0.2547  1226.9872  0.101065 -473.830613 -473.823299 -473.822354 -473.863595  26.588 -1454.434085 -1462.287360 -1469.990661 -1358.482939
130762  gdb_130763              O=C1ON=C(O1)C1CN1       4.36159    1.141640    0.967500   3.2901   61.57 -0.2751 -0.0317  0.2434  1142.3975  0.089976 -489.868284 -489.861233 -489.860289 -489.900496  25.569 -1329.468805 -1336.597935 -1343.708867 -1239.411851
130763  gdb_130764              O=C1ON=C(O1)C1CO1       5.57214    1.030120    0.917420   4.0708   56.90 -0.2934 -0.0439  0.2495  1176.4372  0.076918 -509.742368 -509.735317 -509.734373 -509.774956  24.879 -1262.726321 -1268.966898 -1275.484834 -1179.642874
130764  gdb_130765               C1CN1c2noc(=O)o2       5.25970    1.105330    0.953540   5.2921   61.59 -0.2635 -0.0052  0.2582  1152.9637  0.089532 -489.865905 -489.858821 -489.857877 -489.898167  25.580 -1327.975961 -1335.084383 -1342.195315 -1237.950383
130765  gdb_130766              O=C1ON=C2C3CC3N12       3.55671    1.685770    1.268310   6.2563   63.57 -0.2555 -0.0200  0.2355   921.8962  0.090423 -452.689949 -452.683647 -452.682703 -452.720851  24.399 -1354.237841 -1361.837602 -1368.948534 -1263.614873
130766  gdb_130767              C1C=Cc2n1c(=O)on2       3.49131    1.739210    1.169390   6.3472   66.17 -0.2459 -0.0594  0.1865   947.4593  0.091750 -452.773113 -452.766794 -452.765850 -452.803993  24.137 -1406.423999 -1414.013093 -1421.124025 -1315.787227
130767  gdb_130768                C1C=Cn2c1noc2=O       3.50757    1.721650    1.163120   5.8184   65.68 -0.2411 -0.0341  0.2070   954.4994  0.091179 -452.769315 -452.762929 -452.761985 -452.800227  24.526 -1404.040720 -1411.587771 -1418.698703 -1313.424028
130768  gdb_130769               C1Cc2noc(=O)n2C1       3.26307    1.642460    1.122670   6.3956   66.21 -0.2472 -0.0013  0.2460  1017.1239  0.115599 -453.980470 -453.973598 -453.972654 -454.012055  25.892 -1536.199763 -1545.218950 -1553.515874 -1432.634422
130769  gdb_130770               C1Cn2c(noc2=O)N1       3.36727    1.670350    1.139070   7.0446   63.06 -0.2347  0.0252  0.2599   984.8581  0.104311 -470.023256 -470.016463 -470.015519 -470.054692  25.472 -1414.444192 -1422.623771 -1430.327699 -1317.162726
130770  gdb_130771               C1COc2n1c(=O)on2       3.42549    1.681020    1.146390   6.4656   59.10 -0.2503  0.0183  0.2686   964.2953  0.091613 -489.894097 -489.887396 -489.886452 -489.925744  24.320 -1345.666695 -1353.015453 -1360.126385 -1255.255198
130771  gdb_130772                C#Cc1cc(=O)onc1       3.78967    1.212100    0.918370   5.4693   74.45 -0.2721 -0.1049  0.1671  1149.0348  0.076469 -435.455978 -435.448649 -435.447705 -435.488043  27.144 -1356.365724 -1362.433108 -1368.951044 -1273.466137
130772  gdb_130773                c1c(cnoc1=O)C#N       3.76810    1.218010    0.920480   1.4531   67.48 -0.2970 -0.1306  0.1664  1121.6685  0.066020 -451.553937 -451.546945 -451.546001 -451.585844  25.154 -1269.231706 -1274.621381 -1280.546321 -1192.610347
130773  gdb_130774                C#Cc1cnoc(=O)n1       3.78179    1.278870    0.955690   5.9628   70.16 -0.2831 -0.1264  0.1567  1099.3922  0.064337 -451.499411 -451.492111 -451.491167 -451.531922  26.190 -1235.016151 -1240.212553 -1246.137493 -1158.773807
130774  gdb_130775              c1c(nc(=O)on1)C#N       3.76793    1.282680    0.956920   3.0226   63.25 -0.3070 -0.1542  0.1528  1074.2455  0.053680 -467.593856 -467.586855 -467.585910 -467.626317  24.364 -1145.677067 -1150.171914 -1155.503230 -1075.780722
130775  gdb_130776                c1cc(=O)oncc1=O       3.46505    1.368010    0.980790   2.4326   67.37 -0.2800 -0.1217  0.1583  1075.5505  0.076674 -472.606715 -472.599369 -472.598425 -472.640093  26.044 -1314.278695 -1320.334784 -1326.852720 -1231.947004
130776  gdb_130777              c1c(=O)ncc(=O)on1       3.06313    1.574450    1.202070   2.7208   60.46 -0.2927 -0.1212  0.1715   949.4688  0.064365 -488.657043 -488.649887 -488.648942 -488.689287  25.444 -1197.255797 -1202.541932 -1208.466245 -1120.589884
130777  gdb_130778                  C#Cc1ccnoc1=O       3.25212    1.490620    1.022130   5.0007   75.11 -0.2627 -0.1040  0.1587  1051.2926  0.076589 -435.455695 -435.448390 -435.447446 -435.487723  27.043 -1356.188139 -1362.270583 -1368.788519 -1273.265334
130778  gdb_130779                c1cnoc(=O)c1C#N       3.23380    1.502650    1.025930   5.3364   67.72 -0.2951 -0.1301  0.1650  1025.9860  0.066181 -451.554524 -451.547564 -451.546620 -451.586374  25.036 -1269.600054 -1275.009809 -1280.934749 -1192.942927
130779  gdb_130780              c1cc(=O)c(=O)onc1       2.53959    1.838530    1.167260   5.6691   66.08 -0.2734 -0.1150  0.1584   968.9693  0.076277 -472.601837 -472.594464 -472.593520 -472.634637  26.272 -1311.217706 -1317.256853 -1323.774789 -1228.523315
130780  gdb_130781              c1cnoc(=O)c(=O)n1       2.48919    1.948460    1.329730   5.0736   60.21 -0.2816 -0.1190  0.1626   895.7156  0.064465 -488.656895 -488.649763 -488.648818 -488.688962  25.315 -1197.162925 -1202.464121 -1208.388434 -1120.385944
130781  gdb_130782               c1noc(=O)n1C2CC2       3.24831    1.458360    1.064550   5.3591   65.80 -0.2544 -0.0077  0.2467  1074.3123  0.113549 -453.945325 -453.937907 -453.936963 -453.978143  27.303 -1514.145959 -1522.822526 -1531.119450 -1411.354337
130782  gdb_130783                  C#CCn1cnoc1=O       3.35655    1.235330    0.954800   5.1304   64.58 -0.2605 -0.0123  0.2482  1145.6696  0.088609 -452.720868 -452.713041 -452.712097 -452.754521  27.759 -1373.639791 -1380.282602 -1387.393534 -1284.743101
130783  gdb_130784                c1noc(=O)n1CC#N       3.29961    1.241340    0.973140   3.5427   59.92 -0.2786 -0.0300  0.2486  1112.8687  0.078133 -468.822682 -468.815226 -468.814282 -468.856020  25.799 -1288.924821 -1294.911257 -1301.429193 -1206.207840
130784  gdb_130785                C#Cc1c(=O)oncn1       3.28022    1.545040    1.050320   3.1223   70.81 -0.2746 -0.1244  0.1502  1014.2452  0.064619 -451.497453 -451.490239 -451.489294 -451.529557  26.113 -1233.787488 -1239.037856 -1244.962168 -1157.289748
130785  gdb_130786              c1nc(c(=O)on1)C#N       3.26777    1.553820    1.053080   3.5800   63.68 -0.2997 -0.1532  0.1466   990.9384  0.054026 -467.592370 -467.585483 -467.584539 -467.624276  24.254 -1144.744588 -1149.310971 -1154.642915 -1074.499976
130786  gdb_130787              c1c(=O)c(=O)oncn1       2.58154    1.900620    1.246310   3.5170   60.48 -0.2842 -0.1300  0.1542   915.9724  0.064369 -488.646714 -488.639542 -488.638598 -488.678948  25.431 -1190.774256 -1196.050352 -1201.975292 -1114.102069
130787  gdb_130788              O=C1ON=NC(=C1)C#C       3.87477    1.230630    0.933990   4.6706   71.21 -0.2843 -0.1215  0.1628  1120.4014  0.063522 -451.484108 -451.476729 -451.475785 -451.516286  26.845 -1225.413380 -1230.560209 -1236.485149 -1148.962076
130788  gdb_130789              O=C1ON=NC(=C1)C#N       3.85325    1.237490    0.936670   0.9428   64.02 -0.3070 -0.1478  0.1592  1093.1865  0.052971 -467.580085 -467.573030 -467.572086 -467.612097  24.934 -1137.035640 -1141.496602 -1146.828546 -1066.857544
130789  gdb_130790                C#Cc1nc(=O)onn1       3.87598    1.299520    0.973220   4.5167   66.63 -0.2908 -0.1429  0.1479  1070.2717  0.051436 -467.529740 -467.522354 -467.521410 -467.562711  25.882 -1105.443700 -1109.696956 -1115.028900 -1035.867384
130790  gdb_130791              C(#N)c1nc(=O)onn1       3.86219    1.304620    0.975200   1.1922   59.50 -0.3173 -0.1720  0.1453  1045.1598  0.040766 -483.621805 -483.614729 -483.613785 -483.654708  24.069 -1014.611144 -1018.169748 -1022.908696  -951.369532
130791  gdb_130792                c1cc(=O)onnc1=O       3.31344    1.461970    1.140090   3.8438   63.23 -0.2864 -0.1318  0.1546   980.1961  0.062714 -488.646120 -488.638473 -488.637529 -488.678879  26.827 -1190.401516 -1195.379545 -1201.304485 -1114.058771
130792  gdb_130793              c1c(=O)nnoc(=O)n1       2.84667    1.694870    1.319790   3.1119   56.77 -0.2958 -0.1371  0.1587   893.2656  0.051112 -504.687062 -504.679791 -504.678846 -504.719427  25.438 -1067.488818 -1071.813610 -1077.144926  -997.276208
130793  gdb_130794              O=C1ON=NC(=O)N=C1       1.72557    1.295840    0.802280   2.4033   53.32 -0.2803 -0.0248  0.2554  1294.5455  0.048642 -504.798851 -504.788612 -504.787668 -504.839551  29.378 -1137.637421 -1140.099767 -1145.431711 -1072.655099
130794  gdb_130795                O=C1ON=NC=C1C#C       3.21967    1.512500    1.029070   4.3477   71.62 -0.2832 -0.1246  0.1586  1028.4115  0.063651 -451.485460 -451.478049 -451.477104 -451.517650  26.859 -1226.261773 -1231.388521 -1237.312834 -1149.817999
130795  gdb_130796                O=C1ON=NC=C1C#N       3.20575    1.523520    1.032720   3.3036   63.97 -0.3088 -0.1515  0.1572  1003.7852  0.053190 -467.581881 -467.574804 -467.573860 -467.613898  24.894 -1138.162647 -1142.609803 -1147.941747 -1067.987688
130796  gdb_130797                c1cnnoc(=O)c1=O       2.66742    1.788220    1.166320   5.2883   63.54 -0.2781 -0.1360  0.1421   949.9626  0.062988 -488.633435 -488.625850 -488.624906 -488.666233  26.550 -1182.441564 -1187.458499 -1193.383439 -1106.123292
130797  gdb_130798              c1nc(=O)c(=O)onn1       2.62851    1.899370    1.323630   4.1048   57.53 -0.2905 -0.1399  0.1507   877.6644  0.051301 -504.691147 -504.683836 -504.682892 -504.723371  25.505 -1070.052192 -1074.351884 -1079.683828  -999.751104
130798  gdb_130799               C1CC1n2c(=O)onn2       3.33788    1.382620    1.060590   3.8278   64.44 -0.2689 -0.0530  0.2159  1080.0803  0.100838 -469.966362 -469.958990 -469.958046 -469.999469  26.689 -1378.742695 -1386.558947 -1394.262875 -1282.509797
130799  gdb_130800                C#CCn1c(=O)onn1       3.19625    1.269520    1.022270   3.3385   61.58 -0.2883 -0.0570  0.2314  1100.0365  0.075986 -468.740538 -468.732790 -468.731846 -468.774068  27.133 -1237.378722 -1243.181925 -1249.699861 -1154.782222
130800  gdb_130801              C(C#N)n1c(=O)onn1       3.23248    1.269600    1.019060   3.1385   56.96 -0.3082 -0.0739  0.2343  1076.0803  0.065509 -484.841666 -484.834272 -484.833328 -484.874929  25.193 -1152.233281 -1157.369442 -1163.294382 -1075.846610
130801  gdb_130802               c1cn[nH]c1C#CC=O       8.13863    0.665270    0.615000   2.3770   87.48 -0.2529 -0.0835  0.1694  1662.2360  0.090457 -415.607850 -415.600039 -415.599095 -415.641425  26.996 -1439.395832 -1446.049310 -1453.160242 -1350.706220
130802  gdb_130803                  c1cnoc1C#CC=O       8.33207    0.670990    0.620980   1.9841   82.86 -0.2698 -0.0994  0.1704  1634.1897  0.077047 -435.453836 -435.446159 -435.445215 -435.487460  26.056 -1355.021599 -1360.870611 -1367.388547 -1273.100299
130803  gdb_130804                c1c(onn1)C#CC=O       8.62812    0.667870    0.619890   0.7141   77.75 -0.2865 -0.1139  0.1726  1612.8881  0.064601 -451.492232 -451.484605 -451.483661 -451.525922  25.470 -1230.511264 -1235.502470 -1241.427410 -1155.008753
130804  gdb_130805             c1c(cn[nH]1)C#CC=O       8.06715    0.653990    0.604950   3.9264   84.80 -0.2477 -0.0672  0.1805  1682.6100  0.090545 -415.609233 -415.601430 -415.600486 -415.642815  27.004 -1440.263677 -1446.922175 -1454.033107 -1351.578457
130805  gdb_130806             c1c(nn[nH]1)C#CC=O       8.30008    0.665400    0.616020   4.7029   80.19 -0.2620 -0.0775  0.1845  1640.5664  0.078171 -431.641345 -431.633701 -431.632756 -431.674847  26.059 -1311.810075 -1317.679166 -1324.196475 -1229.452028
130806  gdb_130807                c1c(con1)C#CC=O       8.11467    0.650340    0.602080   1.3279   79.23 -0.2675 -0.0838  0.1837  1669.5506  0.077093 -435.454833 -435.447140 -435.446196 -435.488472  26.150 -1355.647226 -1361.486197 -1368.004133 -1273.735338
130807  gdb_130808                c1c(nno1)C#CC=O       8.14619    0.662180    0.612400   1.2545   76.19 -0.2763 -0.0915  0.1847  1629.3127  0.064173 -451.494202 -451.486478 -451.485533 -451.527765  25.986 -1231.747456 -1236.677794 -1242.602107 -1156.165252
130808  gdb_130809                c1nc(on1)C#CC=O       8.67172    0.681380    0.631740   1.4675   75.98 -0.2923 -0.1144  0.1778  1594.0778  0.065384 -451.510531 -451.502957 -451.502013 -451.544436  24.953 -1241.994051 -1247.018515 -1252.943455 -1166.626455
130809  gdb_130810               c1c[nH]nc1C#CC=O       8.00361    0.669180    0.617540   6.5167   84.65 -0.2519 -0.0693  0.1826  1660.9100  0.090392 -415.605959 -415.598159 -415.597215 -415.639591  27.017 -1438.209212 -1444.869593 -1451.980525 -1349.555368
130810  gdb_130811             c1[nH]nc(n1)C#CC=O       8.28305    0.680200    0.628590   5.9568   78.91 -0.2660 -0.0792  0.1868  1618.4958  0.078753 -431.663413 -431.655767 -431.654823 -431.697055  25.822 -1325.657943 -1331.525780 -1338.043716 -1243.387748
130811  gdb_130812             c1c(n[nH]n1)C#CC=O       8.38854    0.665360    0.616470   3.7914   79.44 -0.2682 -0.0821  0.1861  1639.8277  0.078878 -431.645433 -431.637805 -431.636860 -431.679036  25.756 -1314.375331 -1320.254463 -1326.771772 -1232.080664
130812  gdb_130813             C(=O)C#Cc1n[nH]nn1       8.65371    0.676400    0.627370   3.2337   74.24 -0.2801 -0.0940  0.1860  1599.0894  0.066432 -447.679260 -447.671748 -447.670804 -447.712884  24.877 -1186.997907 -1192.060650 -1197.985590 -1111.093791
130813  gdb_130814                  c1conc1C#CC=O       8.16528    0.665980    0.615760   5.4187   78.18 -0.2764 -0.0904  0.1860  1644.9289  0.076978 -435.450349 -435.442634 -435.441689 -435.484220  26.144 -1352.833475 -1358.658641 -1365.175950 -1271.067170
130814  gdb_130815                c1nc(no1)C#CC=O       8.47185    0.676190    0.626210   3.8978   72.86 -0.2835 -0.1006  0.1829  1603.9641  0.065394 -451.510215 -451.502644 -451.501700 -451.544117  24.990 -1241.795758 -1246.822105 -1252.747045 -1166.426279
130815  gdb_130816                c1c(non1)C#CC=O       8.41318    0.661530    0.613310   3.7027   73.92 -0.2878 -0.1067  0.1811  1628.4855  0.064808 -451.472389 -451.464793 -451.463849 -451.506251  25.262 -1218.059602 -1223.070262 -1228.995202 -1142.665024
130816  gdb_130817                C(=O)C#Cc1nnon1       8.57590    0.672480    0.623590   1.5514   69.97 -0.2953 -0.1186  0.1767  1589.2342  0.052174 -467.512071 -467.504511 -467.503567 -467.545853  24.814 -1094.356243 -1098.500313 -1103.832257 -1025.288838
130817  gdb_130818             c1cn[nH]c1C(=O)C=O       3.22542    1.387730    0.970270   0.2403   69.27 -0.2677 -0.1140  0.1536  1102.9006  0.090447 -452.784603 -452.777250 -452.776306 -452.817010  26.242 -1413.634077 -1420.574327 -1427.685259 -1323.955511
130818  gdb_130819                c1cnoc1C(=O)C=O       4.48239    1.088030    0.875510   3.4079   65.12 -0.2655 -0.1215  0.1440  1191.5739  0.076391 -472.620175 -472.612620 -472.611675 -472.653507  25.833 -1322.724966 -1328.649906 -1335.167215 -1240.364410
130819  gdb_130820              c1c(onn1)C(=O)C=O       4.64648    1.070300    0.869920   0.9108   60.77 -0.2786 -0.1367  0.1419  1178.0193  0.063697 -488.657603 -488.650040 -488.649096 -488.691024  25.439 -1197.607202 -1202.637941 -1208.562881 -1121.679868
130820  gdb_130821           c1c(cn[nH]1)C(=O)C=O       3.28058    1.305830    0.934040   2.9523   67.20 -0.2510 -0.0960  0.1551  1135.3812  0.090424 -452.783514 -452.776031 -452.775087 -452.816319  26.412 -1412.950720 -1419.809394 -1426.920325 -1323.521903
130821  gdb_130822              c1c(con1)C(=O)C=O       3.29147    1.308610    0.936340   1.2745   62.90 -0.2690 -0.1130  0.1560  1117.4774  0.076938 -472.630791 -472.623437 -472.622493 -472.663465  25.634 -1329.386602 -1335.437671 -1341.955607 -1246.613144
130822  gdb_130823              c1c(nno1)C(=O)C=O       4.54695    1.057130    0.857720   2.4621   60.36 -0.2656 -0.1182  0.1475  1191.0854  0.063480 -488.662447 -488.654797 -488.653853 -488.695751  25.825 -1200.646855 -1205.623002 -1211.547942 -1124.646103
130823  gdb_130824              c1nc(on1)C(=O)C=O       4.58199    1.107840    0.892140   2.8730   59.89 -0.2780 -0.1364  0.1416  1158.6475  0.064596 -488.674368 -488.666908 -488.665964 -488.707888  24.814 -1208.127390 -1213.222763 -1219.147703 -1132.262179
130824  gdb_130825             c1c[nH]nc1C(=O)C=O       4.48398    1.073450    0.866100   6.9025   67.82 -0.2399 -0.0905  0.1494  1216.7653  0.089937 -452.776691 -452.769051 -452.768106 -452.809982  26.700 -1408.669226 -1415.429381 -1422.539685 -1319.545378
130825  gdb_130826           c1c(n[nH]n1)C(=O)C=O       4.63140    1.062510    0.864240   4.6838   63.14 -0.2540 -0.1051  0.1490  1199.3031  0.078321 -468.814650 -468.807160 -468.806216 -468.847911  25.488 -1283.884669 -1289.849770 -1296.367706 -1201.119369
130826  gdb_130827                c1conc1C(=O)C=O       4.54181    1.064860    0.862610   4.3721   62.86 -0.2590 -0.1115  0.1475  1204.7360  0.076484 -472.620620 -472.613080 -472.612136 -472.653921  25.862 -1323.004208 -1328.938560 -1335.456496 -1240.624199
130827  gdb_130828              c1nc(no1)C(=O)C=O       4.64587    1.083230    0.878420   4.3961   58.35 -0.2666 -0.1204  0.1462  1171.7732  0.064768 -488.677143 -488.669727 -488.668783 -488.710509  24.773 -1209.868727 -1214.991711 -1220.916651 -1133.906880
130828  gdb_130829              c1c(non1)C(=O)C=O       4.65689    1.051980    0.858130   1.3885   58.95 -0.2744 -0.1281  0.1464  1191.6455  0.064207 -488.641518 -488.634073 -488.633129 -488.674786  25.048 -1187.513719 -1192.618505 -1198.543445 -1111.490376
130829  gdb_130830              C(=O)C(=O)c1nnon1       4.69706    1.072800    0.873330   2.2762   55.57 -0.2825 -0.1376  0.1449  1160.4905  0.051293 -504.677885 -504.670383 -504.669439 -504.711289  24.823 -1061.730168 -1065.910005 -1071.241949  -992.169540
130830  gdb_130831              c1cnn(c1)C(=O)C=O       4.47187    1.153210    0.916790   4.3285   68.68 -0.2663 -0.1006  0.1657  1162.1592  0.089554 -452.780747 -452.773233 -452.772289 -452.813897  26.269 -1411.214403 -1418.053623 -1425.164555 -1322.002076
130831  gdb_130832              c1cn(nn1)C(=O)C=O       4.53029    1.151660    0.918230   2.7854   63.90 -0.2818 -0.1168  0.1650  1142.4851  0.077140 -468.811070 -468.803637 -468.802692 -468.844126  25.522 -1281.638187 -1287.639055 -1294.156364 -1198.744248
130832  gdb_130833              c1ncn(n1)C(=O)C=O       4.61540    1.142470    0.915780   2.1333   62.76 -0.2800 -0.1159  0.1641  1143.2366  0.077945 -468.837107 -468.829701 -468.828757 -468.870283  25.154 -1297.976639 -1303.994450 -1310.512386 -1215.158001
130833  gdb_130834                c1nncn1C(=O)C=O       4.67909    1.098520    0.889650   2.1533   62.28 -0.2874 -0.1278  0.1596  1166.8652  0.077075 -468.821128 -468.813518 -468.812574 -468.855670  25.600 -1287.949672 -1293.839472 -1300.357408 -1205.988212
130834  gdb_130835                c1nnnn1C(=O)C=O       4.64384    1.139640    0.915070   0.8705   58.72 -0.2971 -0.1331  0.1640  1127.1644  0.064892 -484.847341 -484.839971 -484.839027 -484.880456  24.691 -1155.794394 -1160.945616 -1166.870556 -1079.314852
130835  gdb_130836              c1cnn(n1)C(=O)C=O       4.55112    1.170670    0.931150   5.0096   64.92 -0.2739 -0.1096  0.1642  1133.3650  0.077564 -468.813720 -468.806289 -468.805345 -468.847135  25.247 -1283.301086 -1289.303209 -1295.821145 -1200.632422
130836  gdb_130837              c1nnn(n1)C(=O)C=O       4.62332    1.166770    0.931650   2.3548   60.02 -0.2908 -0.1279  0.1628  1115.0247  0.065210 -484.847043 -484.839702 -484.838758 -484.880267  24.474 -1155.607397 -1160.776816 -1166.701756 -1079.196253
130837  gdb_130838              C(=O)C(=O)n1nnnn1       4.72752    1.152210    0.926420   1.7467   55.59 -0.3076 -0.1475  0.1601  1103.0292  0.052048 -500.862536 -500.855186 -500.854242 -500.895912  24.066 -1016.725222 -1020.999814 -1026.331758  -946.786834
130838  gdb_130839               C#Cc1cn[nH]c1C=O       2.34907    1.565430    0.939410   1.6609   77.99 -0.2497 -0.0780  0.1717  1139.2474  0.089929 -415.612401 -415.604783 -415.603838 -415.644802  27.857 -1442.251625 -1449.026213 -1456.136517 -1352.825318
130839  gdb_130840           c1c(c([nH]n1)C=O)C#N       2.36046    1.571340    0.943360   2.4078   71.08 -0.2876 -0.0986  0.1890  1112.6410  0.079736 -431.715141 -431.707907 -431.706963 -431.747382  25.632 -1358.117729 -1364.244099 -1370.762035 -1274.968394
130840  gdb_130841                  C#Cc1cnoc1C=O       2.32172    1.591200    0.944140   4.5127   73.95 -0.2685 -0.0966  0.1719  1122.4959  0.076253 -435.452350 -435.444791 -435.443847 -435.484827  27.132 -1354.089121 -1360.012178 -1366.530114 -1271.448068
130841  gdb_130842              c1c(c(on1)C=O)C#N       2.33056    1.598970    0.948330   1.5747   67.18 -0.2978 -0.1186  0.1792  1096.1075  0.065891 -451.552258 -451.545040 -451.544096 -451.584614  25.065 -1268.178119 -1273.425977 -1279.350916 -1191.838511
130842  gdb_130843           c1c(c([nH]n1)C=O)C=O       2.78507    1.324650    0.897690   1.4259   71.01 -0.2690 -0.0980  0.1709  1172.0843  0.090276 -452.787445 -452.779908 -452.778964 -452.820061  26.451 -1415.417458 -1422.242246 -1429.353178 -1325.870041
130843  gdb_130844              c1c(c(on1)C=O)C=O       2.75930    1.342380    0.903050   1.8654   66.89 -0.2863 -0.1170  0.1694  1154.4122  0.076475 -472.626352 -472.618828 -472.617884 -472.659114  25.890 -1326.601089 -1332.545482 -1339.063418 -1243.882853
130844  gdb_130845              C(=O)c1c(onn1)C=O       2.82447    1.344490    0.910890   2.6562   63.24 -0.2921 -0.1304  0.1617  1132.6537  0.063453 -488.660960 -488.653363 -488.652418 -488.693844  25.747 -1199.713749 -1204.723154 -1210.647466 -1123.449443
130845  gdb_130846             C#Cc1c([nH]nn1)C=O       2.42350    1.560360    0.949210   2.0015   73.73 -0.2651 -0.0915  0.1737  1115.0855  0.077654 -431.643510 -431.636050 -431.635106 -431.675855  26.830 -1313.168632 -1319.153185 -1325.671121 -1230.084557
130846  gdb_130847                C#Cc1c(onn1)C=O       2.38207    1.588140    0.952860   3.8432   70.30 -0.2797 -0.1118  0.1679  1099.4561  0.063661 -451.489623 -451.482118 -451.481173 -451.522104  26.569 -1228.874093 -1233.941855 -1239.866168 -1152.612924
130847  gdb_130848              C(=O)c1c(nno1)C#N       2.38513    1.597710    0.956790   0.7936   63.44 -0.3123 -0.1346  0.1777  1073.9351  0.053062 -467.586733 -467.579509 -467.578565 -467.619136  24.726 -1141.207320 -1145.562233 -1150.894177 -1071.274580
130848  gdb_130849             C#Cc1c(cn[nH]1)C=O       2.27538    1.579920    0.932460   4.5527   77.68 -0.2531 -0.0635  0.1895  1145.1388  0.089823 -415.610317 -415.602642 -415.601698 -415.642814  27.934 -1440.943897 -1447.682716 -1454.793648 -1351.577830
130849  gdb_130850                C#Cc1c(cno1)C=O       2.30957    1.583000    0.939240   3.0231   74.10 -0.2698 -0.0859  0.1839  1125.4927  0.076405 -435.455831 -435.448298 -435.447353 -435.488297  27.005 -1356.273480 -1362.212852 -1368.730161 -1273.625524
130850  gdb_130851              c1c(c(on1)C#N)C=O       2.32564    1.585150    0.942650   1.1391   67.23 -0.2908 -0.1114  0.1793  1100.7592  0.065874 -451.551456 -451.544233 -451.543289 -451.583807  25.085 -1267.674857 -1272.919577 -1278.844517 -1191.332112
130851  gdb_130852                C#Cc1c(nno1)C=O       2.36871    1.587570    0.950510   5.0554   70.68 -0.2751 -0.0981  0.1770  1100.8620  0.063511 -451.492079 -451.484519 -451.483574 -451.524551  26.776 -1230.415255 -1235.448504 -1241.372817 -1154.148438
130852  gdb_130853              C(=O)c1c(onn1)C#N       2.38212    1.590730    0.953800   0.9516   64.01 -0.2963 -0.1254  0.1709  1076.5378  0.052823 -467.585588 -467.578295 -467.577351 -467.617978  25.007 -1140.488822 -1144.800437 -1150.132381 -1070.547924
130853  gdb_130854             c1c(c2n(n1)CC2)C=O       3.96342    1.242390    0.957440   5.6190   76.43 -0.2450 -0.0365  0.2086  1158.3067  0.114722 -416.805708 -416.798445 -416.797501 -416.837967  26.410 -1563.210888 -1571.985346 -1580.282270 -1460.324512
130854  gdb_130855               C1Cn2c1c(nn2)C=O       4.09293    1.249530    0.969130   7.7467   72.64 -0.2521 -0.0489  0.2032  1134.6205  0.102137 -432.834032 -432.826871 -432.825927 -432.866143  25.766 -1432.380281 -1440.329565 -1448.033493 -1335.778408
130855  gdb_130856             C#Cc1cc([nH]n1)C=O       7.39799    0.882270    0.788260   1.7704   79.37 -0.2486 -0.0734  0.1753  1331.5803  0.089741 -415.610098 -415.602466 -415.601522 -415.642465  27.868 -1440.806472 -1447.572274 -1454.683206 -1351.358829
130856  gdb_130857             c1c([nH]nc1C#N)C=O       7.40151    0.883900    0.789600   3.5754   72.32 -0.2879 -0.0910  0.1968  1300.8679  0.079500 -431.713040 -431.705791 -431.704847 -431.745222  25.689 -1356.799332 -1362.916290 -1369.434226 -1273.612974
130857  gdb_130858                C#Cc1cc(on1)C=O       7.53511    0.883850    0.791060   4.5704   74.67 -0.2775 -0.0915  0.1860  1316.2763  0.076130 -435.449352 -435.441779 -435.440835 -435.481822  27.108 -1352.207849 -1358.122121 -1364.640057 -1269.562404
130858  gdb_130859                c1c(onc1C#N)C=O       7.55097    0.884990    0.792150   3.6801   68.06 -0.2971 -0.1113  0.1858  1286.5095  0.065706 -451.548634 -451.541403 -451.540458 -451.580939  25.099 -1265.904026 -1271.143726 -1277.068039 -1189.532416
130859  gdb_130860                c1c(=O)cnoc1C=O       3.96223    1.190530    0.915460   1.4204   67.69 -0.2673 -0.1117  0.1556  1143.2271  0.076639 -472.614670 -472.607459 -472.606515 -472.646877  25.867 -1319.270529 -1325.411332 -1331.929268 -1236.204025
130860  gdb_130861              O=CC1=CC(=O)N=NO1       1.84880    0.946370    0.639980   4.4173   61.38 -0.2576 -0.1008  0.1568  1566.2662  0.058038 -488.740299 -488.729261 -488.728317 -488.782842  31.741 -1249.499686 -1252.349832 -1258.274772 -1179.296489
130861  gdb_130862             c1c(cn[nH]c1=O)C=O       3.91684    1.167720    0.899540   0.3387   70.34 -0.2569 -0.1048  0.1520  1170.5325  0.090760 -452.791665 -452.784513 -452.783569 -452.823680  26.181 -1418.065546 -1425.131925 -1432.242857 -1328.140996
130862  gdb_130863              O=CC1=CC(=O)NN=N1       4.06094    1.181910    0.915470   1.9260   66.46 -0.2690 -0.1140  0.1551  1141.3297  0.077897 -468.809266 -468.802132 -468.801188 -468.841427  25.569 -1280.506161 -1286.694654 -1293.212590 -1197.050601
130863  gdb_130864                c1c(cnoc1=O)C=O       3.95625    1.170350    0.903170   3.1292   66.28 -0.2799 -0.1269  0.1531  1153.1424  0.076735 -472.631788 -472.624567 -472.623622 -472.664010  25.869 -1330.012228 -1336.146756 -1342.664065 -1246.955137
130864  gdb_130865              O=CC1=CC(=O)ON=N1       3.29087    1.305030    0.934460   2.2822   61.95 -0.2910 -0.1440  0.1470  1107.7945  0.063687 -488.660385 -488.653065 -488.652121 -488.692766  25.726 -1199.352932 -1204.536156 -1210.461096 -1122.772988
130865  gdb_130866             c1c([nH]nc1C=O)C=O       7.27529    0.862020    0.770700   3.4332   72.13 -0.2623 -0.0829  0.1794  1345.0212  0.090044 -452.785574 -452.778034 -452.777089 -452.818197  26.449 -1414.243389 -1421.066294 -1428.176599 -1324.700364
130866  gdb_130867                c1c(noc1C=O)C=O       7.46008    0.861390    0.772220   4.9971   67.23 -0.2816 -0.1052  0.1764  1332.2117  0.076143 -472.621412 -472.613818 -472.612874 -472.654337  25.956 -1323.501195 -1329.401662 -1335.919598 -1240.885242
130867  gdb_130868             c1cn[nH]c(=O)c1C=O       3.23506    1.476650    1.013870   5.0247   71.36 -0.2507 -0.1027  0.1479  1061.2586  0.090648 -452.787928 -452.780761 -452.779816 -452.820064  26.098 -1415.720545 -1422.777511 -1429.887816 -1325.871924
130868  gdb_130869                c1cnoc(=O)c1C=O       2.89217    1.522320    0.997350   3.1805   65.80 -0.2755 -0.1275  0.1479  1060.4828  0.076935 -472.632800 -472.625594 -472.624650 -472.664994  25.774 -1330.647267 -1336.791208 -1343.309144 -1247.572606
130869  gdb_130870           c1c(c(=O)[nH]nn1)C=O       3.25326    1.486650    1.020370   2.5694   66.57 -0.2608 -0.1189  0.1418  1038.6256  0.078152 -468.809816 -468.802691 -468.801747 -468.841976  25.401 -1280.851291 -1287.045432 -1293.563368 -1197.395104
130870  gdb_130871              c1c(c(=O)onn1)C=O       2.85152    1.553690    1.005710   1.5836   61.48 -0.2846 -0.1468  0.1378  1037.2166  0.063924 -488.659917 -488.652555 -488.651610 -488.692378  25.667 -1199.059257 -1204.216126 -1210.140439 -1122.529515
130871  gdb_130872             C#Cc1c(c[nH]n1)C=O       2.23477    1.619840    0.939130   2.4449   75.74 -0.2518 -0.0523  0.1996  1138.8970  0.089850 -415.608651 -415.601023 -415.600078 -415.641065  27.913 -1439.898467 -1446.666779 -1453.777083 -1350.480317
130872  gdb_130873           c1c(c(n[nH]1)C#N)C=O       2.25860    1.617100    0.942380   5.3669   69.41 -0.2704 -0.0719  0.1985  1113.8407  0.079538 -431.710761 -431.703489 -431.702545 -431.743041  25.787 -1355.369239 -1361.471764 -1367.989700 -1272.244377
130873  gdb_130874           c1c(c(n[nH]1)C=O)C=O       2.69326    1.337750    0.893800   3.3822   69.31 -0.2616 -0.0758  0.1858  1176.9645  0.090030 -452.781144 -452.773538 -452.772594 -452.813914  26.615 -1411.463524 -1418.245014 -1425.355946 -1322.012743
130874  gdb_130875                C#Cc1c(con1)C=O       2.23916    1.611550    0.937100   1.3288   70.68 -0.2692 -0.0706  0.1986  1126.8769  0.076384 -435.452064 -435.444514 -435.443570 -435.484547  27.074 -1353.909653 -1359.838358 -1366.356294 -1271.272366
130875  gdb_130876              c1c(c(no1)C#N)C=O       2.26472    1.607080    0.940020   2.5833   64.75 -0.2878 -0.0893  0.1985  1102.5183  0.065930 -451.550555 -451.543335 -451.542391 -451.582905  25.085 -1267.109471 -1272.356074 -1278.281014 -1190.766098
130876  gdb_130877              c1c(c(no1)C=O)C=O       2.70215    1.329810    0.891210   1.9477   64.17 -0.2804 -0.0944  0.1860  1166.7430  0.076305 -472.621677 -472.614046 -472.613102 -472.654763  26.002 -1323.667485 -1329.544734 -1336.062670 -1241.152561
130877  gdb_130878              c1c(=O)c(con1)C=O       2.74798    1.545740    0.989270   1.5614   65.27 -0.2617 -0.0943  0.1674  1066.4789  0.077070 -472.620561 -472.613362 -472.612418 -472.652712  25.765 -1322.967185 -1329.115518 -1335.633454 -1239.865540
130878  gdb_130879                O=CC1=CON=NC1=O       2.88085    0.781580    0.644940   1.0154   60.58 -0.2695 -0.0796  0.1899  1578.4362  0.058832 -488.751552 -488.740619 -488.739675 -488.793928  31.232 -1256.561045 -1259.477079 -1265.402019 -1186.253054
130879  gdb_130880                C#Cc1nc(on1)C=O       7.33158    0.923030    0.819820   2.8279   69.17 -0.2884 -0.1072  0.1812  1263.9522  0.064439 -451.507611 -451.500179 -451.499235 -451.540025  26.042 -1240.161724 -1245.275295 -1251.200235 -1163.858513
130880  gdb_130881              C(=O)c1nc(no1)C#N       7.35810    0.923470    0.820500   2.3602   62.69 -0.3132 -0.1277  0.1855  1235.9602  0.053933 -467.604350 -467.597251 -467.596307 -467.636594  24.102 -1152.262146 -1156.695497 -1162.027441 -1082.229632
130881  gdb_130882              c1c(=O)nc(on1)C=O       3.22377    1.368640    0.960750   3.4620   61.12 -0.2753 -0.1195  0.1558  1085.9370  0.064500 -488.667674 -488.660408 -488.659464 -488.700400  25.107 -1203.926845 -1209.143955 -1215.068895 -1127.563392
130882  gdb_130883              O=CC1=NC(=O)N=NO1       2.25734    0.888490    0.671280   0.5273   54.97 -0.2811 -0.1128  0.1682  1508.5798  0.047839 -504.830174 -504.819423 -504.818479 -504.872319  30.107 -1157.292886 -1159.433947 -1164.765891 -1093.217314
130883  gdb_130884           c1c(nc(=O)[nH]n1)C=O       3.88604    1.232100    0.935490   2.1240   65.48 -0.2680 -0.1233  0.1447  1120.6064  0.078678 -468.837321 -468.830226 -468.829281 -468.869489  25.340 -1298.110926 -1304.323892 -1310.841201 -1214.659759
130884  gdb_130885           C(=O)c1nc(=O)[nH]nn1       4.02882    1.245960    0.951650   1.7910   61.17 -0.2725 -0.1345  0.1379  1092.6741  0.065906 -484.857662 -484.850551 -484.849607 -484.890098  24.713 -1162.270915 -1167.584661 -1173.509601 -1085.365294
130885  gdb_130886              c1c(nc(=O)on1)C=O       3.91779    1.234860    0.938920   2.8542   61.29 -0.2856 -0.1474  0.1382  1104.1240  0.064557 -488.675631 -488.668411 -488.667467 -488.708366  25.078 -1208.919934 -1214.165909 -1220.090849 -1132.562129
130886  gdb_130887              C(=O)c1nc(=O)onn1       3.32240    1.366090    0.968600   3.0962   57.11 -0.2947 -0.1657  0.1290  1064.3018  0.051273 -504.699518 -504.692049 -504.691104 -504.733668  24.980 -1075.305070 -1079.505615 -1084.836932 -1006.212564
130887  gdb_130888              C(=O)c1nc(on1)C=O       7.50297    0.891630    0.796920   3.0484   61.64 -0.2905 -0.1197  0.1708  1283.4354  0.064515 -488.681350 -488.673903 -488.672959 -488.714156  24.947 -1212.508658 -1217.612189 -1223.537128 -1136.195406
130888  gdb_130889           c1nc(c(=O)[nH]n1)C=O       2.88004    1.568580    1.015500   3.2459   66.52 -0.2560 -0.1251  0.1308  1045.1636  0.078619 -468.829668 -468.822514 -468.821570 -468.861952  25.387 -1293.308599 -1299.484543 -1306.002479 -1209.930223
130889  gdb_130890              c1nc(c(=O)on1)C=O       3.28845    1.527870    1.043190   4.0505   62.26 -0.2712 -0.1452  0.1260  1011.0925  0.064560 -488.668283 -488.661062 -488.660118 -488.701049  25.096 -1204.308998 -1209.554345 -1215.479285 -1127.970645
130890  gdb_130891               c1c2n(nc1C=O)CC2       5.82028    1.062950    0.909220   6.3478   77.67 -0.2421 -0.0426  0.1995  1217.1638  0.114435 -416.801647 -416.794424 -416.793480 -416.833704  26.499 -1560.662574 -1569.462132 -1577.759056 -1457.649441
130891  gdb_130892               C1Cn2c1nc(n2)C=O       6.09428    1.083360    0.930790   6.3628   72.50 -0.2523 -0.0556  0.1966  1180.9360  0.102758 -432.858883 -432.851776 -432.850832 -432.890931  25.492 -1447.974507 -1455.957677 -1463.661605 -1351.333101
130892  gdb_130893              C(=O)c1nnc(o1)C=O       7.29103    0.892670    0.795300   4.5738   64.59 -0.2951 -0.1240  0.1710  1285.0787  0.064291 -488.689638 -488.682188 -488.681244 -488.722377  24.995 -1217.709452 -1222.811101 -1228.736041 -1141.354157
130893  gdb_130894             C#Cc1cc(n[nH]1)C=O       7.40747    0.868790    0.777590   5.0159   79.35 -0.2513 -0.0550  0.1963  1346.7707  0.089532 -415.605698 -415.597996 -415.597052 -415.638202  27.991 -1438.045433 -1444.767309 -1451.878241 -1348.683758
130894  gdb_130895             c1c(n[nH]c1C#N)C=O       7.38074    0.870140    0.778380   0.9757   72.47 -0.2701 -0.0741  0.1960  1316.9324  0.079198 -431.706184 -431.698839 -431.697895 -431.738541  25.887 -1352.497131 -1358.553847 -1365.071783 -1269.420587
130895  gdb_130896             c1cc(=O)[nH]nc1C=O       5.17100    1.054980    0.876210   2.4966   72.56 -0.2582 -0.0948  0.1634  1201.7848  0.090566 -452.789357 -452.782205 -452.781260 -452.821373  26.202 -1416.617255 -1423.683634 -1430.793939 -1326.693333
130896  gdb_130897           c1c(=O)[nH]nc(n1)C=O       5.36069    1.078400    0.897790   1.2579   68.17 -0.2696 -0.1081  0.1615  1164.1849  0.078538 -468.833263 -468.826196 -468.825252 -468.865278  25.406 -1295.564494 -1301.795031 -1308.312967 -1212.017318
130897  gdb_130898           c1c(n[nH]c(=O)n1)C=O       5.39231    1.071370    0.893790   1.3133   68.22 -0.2723 -0.1163  0.1561  1167.1822  0.078596 -468.834275 -468.827196 -468.826252 -468.866446  25.269 -1296.199533 -1302.422540 -1308.940476 -1212.750249
130898  gdb_130899               C#Cc1c[nH]nc1C=O       2.23060    1.623310    0.939550   5.1614   76.04 -0.2470 -0.0561  0.1909  1139.7295  0.089606 -415.605104 -415.597422 -415.596478 -415.637582  28.096 -1437.672692 -1444.407119 -1451.518051 -1348.294703
130899  gdb_130900           c1c(c(n[nH]1)C=O)C#N       2.25156    1.621360    0.942590   5.6617   69.68 -0.2679 -0.0747  0.1932  1114.3569  0.079394 -431.708571 -431.701267 -431.700323 -431.740915  25.872 -1353.994995 -1360.077439 -1366.595375 -1270.910293
130900  gdb_130901             C#Cc1c(n[nH]n1)C=O       2.31111    1.616560    0.951210   2.8793   71.71 -0.2631 -0.0707  0.1924  1113.3631  0.078070 -431.642723 -431.635257 -431.634313 -431.675105  26.737 -1312.674782 -1318.655570 -1325.173506 -1229.613926
130901  gdb_130902           C(=O)c1c(n[nH]n1)C#N       2.33279    1.614920    0.954290   3.5910   65.42 -0.2823 -0.0905  0.1917  1088.7029  0.067632 -447.742608 -447.735475 -447.734531 -447.774873  24.708 -1226.749347 -1232.049916 -1237.974856 -1149.992446
130902  gdb_130903           C(=O)c1c(n[nH]n1)C=O       2.78625    1.340000    0.904830   1.3411   65.05 -0.2746 -0.0914  0.1832  1151.3438  0.078160 -468.814228 -468.806748 -468.805804 -468.847042  25.526 -1283.619860 -1289.591236 -1296.109172 -1200.574064
130903  gdb_130904                C#Cc1cc(no1)C=O       7.66404    0.874550    0.784980   5.0839   75.00 -0.2674 -0.0833  0.1841  1324.3763  0.075973 -435.447899 -435.440258 -435.439314 -435.480523  27.188 -1351.296078 -1357.167680 -1363.685616 -1268.747269
130904  gdb_130905                c1c(noc1C#N)C=O       7.63591    0.875350    0.785330   3.2874   68.00 -0.2906 -0.1049  0.1857  1296.0334  0.065514 -451.545136 -451.537827 -451.536883 -451.577623  25.201 -1263.709000 -1268.899754 -1274.824694 -1187.451596
130905  gdb_130906                C#Cc1nc(no1)C=O       7.43802    0.913870    0.813880   4.2947   69.35 -0.2816 -0.0941  0.1875  1271.0509  0.064402 -451.507796 -451.500339 -451.499394 -451.540282  26.030 -1240.277814 -1245.375697 -1251.300009 -1164.019782
130906  gdb_130907              C(=O)c1nc(on1)C#N       7.42390    0.913990    0.813800   1.1203   62.82 -0.2995 -0.1183  0.1812  1244.5703  0.053781 -467.601404 -467.594259 -467.593315 -467.633736  24.179 -1150.413505 -1154.817990 -1160.149934 -1080.436211
130907  gdb_130908                c1cc(=O)onc1C=O       5.15360    1.067080    0.884030   5.1728   66.85 -0.2844 -0.1180  0.1665  1180.8483  0.076343 -472.625383 -472.618071 -472.617127 -472.657839  26.088 -1325.993033 -1332.070458 -1338.588394 -1243.082779
130908  gdb_130909              c1c(=O)onc(n1)C=O       5.33257    1.090610    0.905430   3.3238   62.34 -0.2861 -0.1346  0.1515  1143.8991  0.064408 -488.668710 -488.661496 -488.660552 -488.701191  25.215 -1204.576944 -1209.826684 -1215.751624 -1128.059752
130909  gdb_130910              c1c(noc(=O)n1)C=O       5.37306    1.081180    0.900070   4.0083   62.57 -0.2901 -0.1409  0.1492  1148.6256  0.064256 -488.668641 -488.661349 -488.660405 -488.701681  25.228 -1204.533646 -1209.734441 -1215.659381 -1128.367231
130910  gdb_130911                  C#Cc1conc1C=O       2.22470    1.621240    0.937810   4.7286   70.84 -0.2653 -0.0820  0.1833  1127.4621  0.076095 -435.447615 -435.439988 -435.439044 -435.480249  27.290 -1351.117866 -1356.998253 -1363.516189 -1268.575332
130911  gdb_130912              c1c(c(no1)C=O)C#N       2.24848    1.615800    0.940170   2.8978   64.80 -0.2895 -0.1003  0.1892  1103.0423  0.065759 -451.548530 -451.541254 -451.540310 -451.581050  25.183 -1265.838765 -1271.050227 -1276.975167 -1189.602069
130912  gdb_130913                c1conc(c1=O)C=O       2.75592    1.588500    1.007680   4.2927   64.93 -0.2555 -0.1048  0.1507  1055.2654  0.076682 -472.611342 -472.604009 -472.603064 -472.643993  25.981 -1317.182179 -1323.246426 -1329.763735 -1234.394289
130913  gdb_130914              c1nc(=O)c(no1)C=O       2.86981    1.593880    1.024740   2.6681   59.89 -0.2701 -0.1211  0.1490  1025.1228  0.064792 -488.668374 -488.661080 -488.660135 -488.701448  25.026 -1204.366101 -1209.565641 -1215.489953 -1128.221021
130914  gdb_130915                C#Cc1c(non1)C=O       2.29534    1.616500    0.948510   4.0515   66.80 -0.2859 -0.1008  0.1851  1102.8118  0.063961 -451.467315 -451.459846 -451.458902 -451.499874  26.276 -1214.875622 -1219.965975 -1225.890915 -1138.663399
130915  gdb_130916              C(=O)c1c(non1)C#N       2.31933    1.611690    0.950910   0.1406   60.96 -0.3049 -0.1213  0.1836  1079.2258  0.053361 -467.563485 -467.556318 -467.555374 -467.595943  24.396 -1126.618991 -1131.009671 -1136.341615 -1056.720763
130916  gdb_130917              C(=O)c1c(non1)C=O       2.78037    1.330730    0.899990   2.3183   60.16 -0.2966 -0.1144  0.1822  1144.4030  0.063785 -488.635856 -488.628271 -488.627327 -488.669114  25.282 -1183.960763 -1188.977698 -1194.902638 -1107.931145
130917  gdb_130918              c1c(=O)c(non1)C=O       2.82684    1.562620    1.006340   2.4505   61.98 -0.2690 -0.1204  0.1487  1040.4299  0.063845 -488.616665 -488.609377 -488.608433 -488.649243  25.510 -1171.918238 -1177.121543 -1183.046483 -1095.461914
130918  gdb_130919                O=CC1=NON=NC1=O       2.32344    0.864050    0.768410   3.3166   60.35 -0.2474 -0.1086  0.1387  1432.2319  0.045528 -504.723130 -504.712110 -504.711165 -504.764621  31.233 -1090.121812 -1092.094073 -1097.425390 -1025.635850
130919  gdb_130920               O=CC1CC2=CC=NN12       4.50811    1.196840    1.017020   1.8488   72.50 -0.2450 -0.0462  0.1988  1119.2150  0.113723 -416.792907 -416.785497 -416.784553 -416.826019  26.604 -1555.178145 -1563.860360 -1572.157284 -1452.827035
130920  gdb_130921               O=CC1CC2=CN=NN12       3.53815    1.440340    1.164120   6.2438   68.94 -0.2599 -0.0542  0.2057  1012.2702  0.101748 -432.824290 -432.817126 -432.816182 -432.856803  25.582 -1426.267089 -1434.214490 -1441.918418 -1329.917474
130921  gdb_130922               O=CC1CC2=NC=NN12       4.72525    1.194940    1.020110   1.9857   67.68 -0.2615 -0.0562  0.2053  1096.0023  0.102120 -432.850342 -432.843092 -432.842148 -432.883287  25.508 -1442.614953 -1450.508389 -1458.212317 -1346.536423
130922  gdb_130923               O=CC1CN2N=CC=C12       4.22795    1.217020    1.068560   3.0433   72.87 -0.2426 -0.0409  0.2017  1096.7641  0.114158 -416.793600 -416.786294 -416.785350 -416.826317  26.378 -1555.613009 -1564.360484 -1572.657408 -1453.014032
130923  gdb_130924               O=CC1CN2N=CN=C12       4.32694    1.235470    1.083090   2.7325   68.02 -0.2588 -0.0495  0.2093  1067.4025  0.102627 -432.851248 -432.844087 -432.843143 -432.883902  25.256 -1443.183476 -1451.132760 -1458.836688 -1346.922341
130924  gdb_130925               O=CC1CN2N=NC=C12       4.29090    1.214060    1.073910   4.5865   68.78 -0.2607 -0.0519  0.2088  1074.8644  0.101997 -432.826872 -432.819723 -432.818779 -432.859356  25.511 -1427.887317 -1435.844131 -1443.548059 -1331.519505
130925  gdb_130926                 c1c(nncn1)CC=O       4.48001    0.988350    0.883870   1.9074   71.09 -0.2476 -0.0848  0.1628  1251.6610  0.101121 -432.880263 -432.872643 -432.871698 -432.913895  26.606 -1461.390650 -1469.051907 -1476.755208 -1365.743218
130926  gdb_130927                 c1c(ncnn1)CC=O       4.62615    0.968120    0.868950   1.9668   71.40 -0.2465 -0.0841  0.1625  1263.9843  0.101139 -432.881124 -432.873516 -432.872572 -432.914664  26.579 -1461.930935 -1469.599723 -1477.303651 -1366.225772
130927  gdb_130928                 c1c(nnnn1)CC=O       4.65348    0.976400    0.877800   3.1990   67.91 -0.2652 -0.1028  0.1625  1238.5533  0.087387 -448.873610 -448.865862 -448.864918 -448.907418  26.556 -1308.611661 -1315.303417 -1322.414349 -1219.452045
130928  gdb_130929                 c1cnnc(n1)CC=O       4.52779    1.002660    0.891060   3.4060   71.30 -0.2473 -0.0831  0.1643  1245.1076  0.100953 -432.881702 -432.874077 -432.873133 -432.915311  26.661 -1462.293635 -1469.951755 -1477.655683 -1366.631771
130929  gdb_130930                 c1nc(nnn1)CC=O       4.72621    0.996400    0.890050   2.0280   67.27 -0.2655 -0.1027  0.1628  1225.0391  0.088292 -448.905961 -448.898306 -448.897361 -448.939630  26.153 -1328.912205 -1335.662319 -1342.772624 -1239.665365
130930  gdb_130931        C(C=O)c1[nH]c(=O)[nH]n1       6.62786    0.818900    0.739610   1.8278   64.44 -0.2335 -0.0364  0.1971  1409.1757  0.101116 -470.055158 -470.046908 -470.045964 -470.089385  28.806 -1434.462984 -1441.728283 -1449.432211 -1338.932896
130931  gdb_130932           C(C=O)c1[nH]c(=O)on1       6.76603    0.820100    0.741690   4.4366   60.79 -0.2682 -0.0479  0.2202  1392.0656  0.088156 -489.909746 -489.901758 -489.900814 -489.943888  27.581 -1355.486583 -1362.027737 -1369.138669 -1266.640722
130932  gdb_130933              C(C=O)c1noc(=O)o1       6.80970    0.835760    0.755130   2.4710   57.21 -0.2847 -0.0555  0.2291  1359.0346  0.075505 -509.781100 -509.773371 -509.772427 -509.815077  26.216 -1287.030999 -1292.846125 -1299.364061 -1204.819163
130933  gdb_130934                c1cn[nH]c1CCC=O       6.04836    0.694860    0.654010   1.7274   75.99 -0.2400 -0.0321  0.2078  1640.2566  0.136782 -418.038256 -418.029633 -418.028688 -418.073707  30.055 -1708.794231 -1718.492382 -1727.974671 -1594.539902
130934  gdb_130935                   c1cnoc1CCC=O       6.26890    0.701690    0.665650   2.3915   72.92 -0.2551 -0.0345  0.2206  1605.8097  0.123569 -437.891530 -437.883118 -437.882173 -437.926607  29.040 -1628.993284 -1637.935287 -1646.824579 -1521.241831
130935  gdb_130936              c1c([nH]nn1)CCC=O       6.33818    0.690630    0.650070   2.6460   72.04 -0.2573 -0.0397  0.2176  1621.6876  0.124680 -434.073659 -434.065203 -434.064259 -434.108907  29.027 -1582.405761 -1591.319526 -1600.209446 -1474.401421
130936  gdb_130937                 c1c(onn1)CCC=O       6.52927    0.694260    0.661450   2.2995   69.43 -0.2657 -0.0493  0.2164  1590.2559  0.110974 -453.932547 -453.924144 -453.923200 -453.967578  28.633 -1506.127649 -1514.186120 -1522.483044 -1404.724705
130937  gdb_130938              c1c(cn[nH]1)CCC=O       6.11685    0.673760    0.640090   2.2966   75.54 -0.2387 -0.0231  0.2156  1669.7532  0.136786 -418.036597 -418.027981 -418.027037 -418.072029  30.074 -1707.753193 -1717.455737 -1726.938653 -1593.486942
130938  gdb_130939              c1c(nn[nH]1)CCC=O       6.35566    0.690750    0.656480   4.4922   72.12 -0.2474 -0.0228  0.2246  1618.6018  0.124649 -434.076011 -434.067590 -434.066646 -434.111173  29.075 -1583.881662 -1592.817390 -1601.707310 -1475.823357
130939  gdb_130940                 c1c(con1)CCC=O       6.18351    0.669040    0.636770   1.6530   71.67 -0.2554 -0.0327  0.2227  1657.3975  0.123598 -437.885832 -437.877407 -437.876463 -437.921007  29.022 -1625.417737 -1634.351583 -1643.241503 -1517.727780
130940  gdb_130941                 c1c(nno1)CCC=O       6.35659    0.685670    0.651880   2.3679   68.52 -0.2589 -0.0473  0.2116  1608.4903  0.111071 -453.930404 -453.922054 -453.921109 -453.965391  28.536 -1504.782897 -1512.874626 -1521.170922 -1403.352342
130941  gdb_130942              c1nc([nH]n1)CCC=O       6.62278    0.695640    0.656860   2.2467   71.57 -0.2557 -0.0307  0.2250  1613.1170  0.125430 -434.103184 -434.094806 -434.093862 -434.138354  28.739 -1600.932964 -1609.895675 -1618.785595 -1492.879679
130942  gdb_130943                 c1nc(on1)CCC=O       6.99180    0.697220    0.652590   1.4794   67.81 -0.2639 -0.0379  0.2259  1598.2083  0.111995 -453.956318 -453.948044 -453.947100 -453.991536  27.899 -1521.044165 -1529.183585 -1537.480509 -1419.758565
130943  gdb_130944                c1c[nH]nc1CCC=O       6.09112    0.693610    0.655240   4.2291   75.77 -0.2412 -0.0187  0.2225  1641.1172  0.136686 -418.040045 -418.031424 -418.030480 -418.075639  30.150 -1709.916844 -1719.616251 -1729.099167 -1595.752249
130944  gdb_130945              c1[nH]nc(n1)CCC=O       6.40801    0.702890    0.666280   4.9167   71.62 -0.2464 -0.0191  0.2273  1601.0217  0.125324 -434.103898 -434.095553 -434.094609 -434.138731  28.835 -1601.381005 -1610.364424 -1619.254344 -1493.116250
130945  gdb_130946              c1c(n[nH]n1)CCC=O       6.32329    0.688150    0.655810   2.4396   71.55 -0.2512 -0.0272  0.2240  1620.9936  0.125288 -434.081130 -434.072685 -434.071741 -434.116886  28.813 -1587.093880 -1596.014548 -1604.904468 -1479.408316
130946  gdb_130947                   c1conc1CCC=O       6.28189    0.690590    0.648980   2.1393   71.80 -0.2572 -0.0299  0.2274  1627.5865  0.123604 -437.889917 -437.881522 -437.880578 -437.924945  29.070 -1627.981112 -1636.933783 -1645.823703 -1520.198911
130947  gdb_130948                 c1nc(no1)CCC=O       6.50776    0.699200    0.664410   2.9422   67.78 -0.2588 -0.0337  0.2251  1585.1960  0.112145 -453.955357 -453.947169 -453.946225 -453.990024  27.886 -1520.441129 -1528.634514 -1536.931438 -1418.809772
130948  gdb_130949                 c1c(non1)CCC=O       6.35783    0.688010    0.648180   1.2560   68.01 -0.2666 -0.0523  0.2143  1609.3827  0.111486 -453.913118 -453.904820 -453.903876 -453.948253  28.157 -1493.935777 -1502.060136 -1510.357060 -1392.598093
130949  gdb_130950                 C(Cc1nnon1)C=O       6.53301    0.696940    0.663690   1.5578   64.77 -0.2690 -0.0791  0.1899  1568.6513  0.099029 -469.957729 -469.949526 -469.948582 -469.992624  27.552 -1373.325409 -1380.620201 -1388.324129 -1278.214498
130950  gdb_130951                 c1cnn(c1)CCC=O       6.14278    0.728560    0.689360   2.0946   76.37 -0.2447 -0.0322  0.2126  1579.5143  0.136657 -418.033833 -418.025371 -418.024427 -418.069014  29.528 -1706.018758 -1715.817939 -1725.300855 -1591.595002
130951  gdb_130952                 c1cn(nn1)CCC=O       6.30614    0.726250    0.689110   2.4620   71.95 -0.2627 -0.0425  0.2202  1557.1185  0.124504 -434.069251 -434.060867 -434.059923 -434.104685  28.620 -1579.639701 -1588.598647 -1597.488567 -1471.752078
130952  gdb_130953                 c1ncn(n1)CCC=O       6.43367    0.723850    0.687230   1.5013   71.55 -0.2634 -0.0397  0.2237  1558.6361  0.125390 -434.095188 -434.086918 -434.085974 -434.130090  28.231 -1595.915402 -1604.945884 -1613.835804 -1487.693945
130953  gdb_130954                   c1nncn1CCC=O       6.32354    0.710780    0.673050   4.2191   70.82 -0.2566 -0.0498  0.2069  1578.7423  0.124600 -434.081241 -434.072818 -434.071874 -434.116635  28.655 -1587.163534 -1596.098007 -1604.987927 -1479.250811
130954  gdb_130955                   c1nnnn1CCC=O       6.51887    0.721900    0.687530   3.6121   67.61 -0.2755 -0.0508  0.2247  1538.8524  0.112528 -450.109650 -450.101399 -450.100455 -450.144871  27.648 -1456.386266 -1464.539490 -1472.836414 -1354.742358
130955  gdb_130956                 c1cnn(n1)CCC=O       6.21881    0.738370    0.701010   2.2215   72.52 -0.2574 -0.0366  0.2209  1543.1856  0.125111 -434.076954 -434.068628 -434.067683 -434.112433  28.307 -1584.473403 -1593.468744 -1602.358037 -1476.614018
130956  gdb_130957                 c1nnn(n1)CCC=O       6.56811    0.730870    0.695980   2.4862   68.34 -0.2705 -0.0466  0.2239  1528.5029  0.113024 -450.115465 -450.107301 -450.106356 -450.150428  27.371 -1460.035230 -1468.243048 -1476.539345 -1358.229425
130957  gdb_130958                 C(Cn1nnnn1)C=O       6.65122    0.730320    0.697220   3.2371   64.45 -0.2812 -0.0612  0.2200  1507.0388  0.100145 -466.135388 -466.127242 -466.126298 -466.170740  26.774 -1323.932921 -1331.262854 -1338.966782 -1228.748591
130958  gdb_130959             c1n[nH]c(=O)n1CC=O       3.41562    1.112830    0.888810   1.7813   63.73 -0.2365 -0.0476  0.1889  1218.4550  0.101224 -470.045940 -470.037865 -470.036920 -470.079961  28.044 -1428.678606 -1436.053719 -1443.757019 -1333.019251
130959  gdb_130960                c1noc(=O)n1CC=O       3.48918    1.103860    0.888620   2.9229   60.16 -0.2674 -0.0605  0.2068  1204.7519  0.088231 -489.899427 -489.891594 -489.890650 -489.933393  26.830 -1349.011318 -1355.649736 -1362.760668 -1260.055015
130960  gdb_130961           c1[nH]c(=O)n(n1)CC=O       3.43861    1.124620    0.893400   4.4741   64.24 -0.2330 -0.0340  0.1990  1214.8145  0.101168 -470.048259 -470.040215 -470.039271 -470.082244  28.020 -1430.133799 -1437.528365 -1445.232293 -1334.451854
130961  gdb_130962              c1nn(c(=O)o1)CC=O       3.54420    1.113750    0.893490   2.4734   60.31 -0.2552 -0.0461  0.2091  1199.7933  0.088533 -489.918443 -489.910619 -489.909675 -489.952402  26.726 -1360.944029 -1367.588095 -1374.699027 -1271.983333
130962  gdb_130963           C(C=O)n1c(=O)[nH]nn1       3.46308    1.123810    0.895980   2.1788   60.87 -0.2611 -0.0498  0.2112  1196.9122  0.088733 -486.064048 -486.056080 -486.055136 -486.098135  27.198 -1291.437367 -1297.990444 -1305.101376 -1202.196802
130963  gdb_130964              C(C=O)n1c(=O)onn1       3.54164    1.114130    0.895290   1.0885   57.39 -0.2838 -0.0705  0.2134  1183.8632  0.075538 -505.920205 -505.912402 -505.911458 -505.954270  26.242 -1213.445529 -1219.213591 -1225.731527 -1130.928723
130964  gdb_130965          c1[nH]c(=NCC=O)[nH]n1       7.26949    0.725300    0.662200   4.4590   70.57 -0.2069 -0.0149  0.1919  1566.6955  0.111989 -450.134159 -450.125240 -450.124296 -450.169979  30.035 -1471.765884 -1479.499932 -1487.796856 -1370.497854
130965  gdb_130966             c1[nH]c(=NCC=O)on1       7.38058    0.732590    0.669180   5.9776   67.18 -0.2355 -0.0180  0.2175  1541.2720  0.099358 -469.991270 -469.982804 -469.981860 -470.027132  28.649 -1394.372689 -1401.502446 -1409.206374 -1299.868578
130966  gdb_130967          C(C=O)N=c1[nH]nn[nH]1       7.58403    0.718450    0.658970   1.8072   66.94 -0.2306 -0.0311  0.1995  1551.4111  0.099676 -466.150764 -466.142069 -466.141125 -466.186319  29.147 -1333.581499 -1340.566929 -1348.270857 -1238.524553
130967  gdb_130968                c1noc(=NCC=O)o1       7.35270    0.741580    0.679880   4.1987   62.97 -0.2525 -0.0291  0.2234  1509.0780  0.087017 -489.859789 -489.851690 -489.850746 -489.895167  27.101 -1324.138116 -1330.609617 -1337.720549 -1236.067856
130968  gdb_130969                C(C=O)N=c1onno1       7.00792    0.749190    0.693230   1.6334   59.93 -0.2617 -0.0813  0.1804  1472.1964  0.074111 -505.863256 -505.855236 -505.854292 -505.898023  26.638 -1177.709519 -1183.341412 -1189.859348 -1095.633224
130969  gdb_130970                c1cn[nH]c1NCC=O       6.63154    0.713370    0.669810   1.1906   72.75 -0.2214 -0.0396  0.1818  1588.7912  0.125183 -434.076040 -434.067510 -434.066566 -434.111253  29.812 -1583.899859 -1592.767189 -1601.657109 -1475.873558
130970  gdb_130971                   c1cnoc1NCC=O       4.21363    0.998430    0.838510   5.3907   69.36 -0.2201 -0.0327  0.1874  1298.6007  0.111878 -453.935703 -453.927393 -453.926448 -453.970071  29.254 -1508.108067 -1516.224896 -1524.521193 -1406.289085
130971  gdb_130972              c1c([nH]nn1)NCC=O       7.34990    0.701780    0.648140   3.6457   69.08 -0.2302 -0.0487  0.1815  1590.9024  0.112867 -450.112138 -450.103759 -450.102815 -450.146645  29.064 -1457.947508 -1466.020411 -1474.317335 -1355.855559
130972  gdb_130973                 c1c(onn1)NCC=O       5.36859    0.810840    0.756800   3.9462   67.96 -0.2312 -0.0466  0.1845  1414.0516  0.098419 -469.979536 -469.970712 -469.969768 -470.015303  29.713 -1387.009498 -1393.914607 -1401.618535 -1292.445774
130973  gdb_130974              c1c(cn[nH]1)NCC=O       4.00446    0.968190    0.812350   4.9157   71.61 -0.2024 -0.0289  0.1735  1340.3962  0.125326 -434.073415 -434.065066 -434.064122 -434.107698  29.976 -1582.252648 -1591.233557 -1600.123477 -1473.642763
130974  gdb_130975              c1c(nn[nH]1)NCC=O       4.09331    0.997910    0.832730   1.6931   67.82 -0.2169 -0.0387  0.1782  1293.2107  0.113281 -450.117656 -450.109490 -450.108545 -450.151826  28.868 -1461.410103 -1469.616665 -1477.912962 -1359.106683
130975  gdb_130976                 c1c(con1)NCC=O       3.94395    0.986370    0.825940   4.3652   67.58 -0.2251 -0.0421  0.1830  1307.5350  0.112251 -453.924140 -453.916033 -453.915089 -453.958214  28.751 -1500.852181 -1509.096394 -1517.393318 -1398.848710
130976  gdb_130977                 c1c(nno1)NCC=O       4.08033    0.996740    0.833200   3.4855   64.22 -0.2347 -0.0504  0.1843  1278.3763  0.099797 -469.970326 -469.962248 -469.961304 -470.004570  28.136 -1381.230140 -1388.603371 -1396.307299 -1285.710720
130977  gdb_130978                 c1nc(on1)NCC=O       5.31095    0.842240    0.780220   2.2184   65.38 -0.2430 -0.0467  0.1963  1382.5979  0.100594 -470.006548 -469.998319 -469.997375 -470.041699  27.990 -1403.959771 -1411.238248 -1418.942176 -1309.009502
130978  gdb_130979                c1c[nH]nc1NCC=O       4.18081    0.961570    0.809510   2.3805   71.71 -0.2046 -0.0273  0.1773  1342.4387  0.125246 -434.082847 -434.074471 -434.073527 -434.117113  30.075 -1588.171313 -1597.135279 -1606.025199 -1479.550760
130979  gdb_130980              c1[nH]nc(n1)NCC=O       4.37614    0.982930    0.833800   3.2124   67.59 -0.2182 -0.0181  0.2001  1299.6265  0.113927 -450.150560 -450.142399 -450.141454 -450.184556  28.807 -1482.057659 -1490.267359 -1498.563656 -1379.645052
130980  gdb_130981              c1c(n[nH]n1)NCC=O       4.18227    0.973330    0.818800   2.8672   67.62 -0.2212 -0.0368  0.1843  1312.4451  0.113805 -450.122973 -450.114771 -450.113827 -450.157203  28.793 -1464.746568 -1472.930540 -1481.227464 -1362.480799
130981  gdb_130982              C(C=O)Nc1n[nH]nn1       4.49065    0.976420    0.830890   4.4927   64.25 -0.2362 -0.0329  0.2033  1283.8999  0.101687 -466.166486 -466.158429 -466.157484 -466.200632  27.840 -1343.447196 -1350.832977 -1358.536277 -1247.506090
130982  gdb_130983                   c1conc1NCC=O       4.18595    0.960740    0.809250   1.3147   67.88 -0.2319 -0.0409  0.1910  1324.7369  0.112224 -453.933567 -453.925384 -453.924440 -453.967853  28.892 -1506.767708 -1514.964231 -1523.261155 -1404.897270
130983  gdb_130984                 c1nc(no1)NCC=O       4.56282    0.942150    0.815230   3.7033   63.84 -0.2410 -0.0311  0.2099  1312.2548  0.100655 -470.003151 -469.995029 -469.994084 -470.037516  27.942 -1401.828123 -1409.173743 -1416.877044 -1306.384632
130984  gdb_130985                 c1c(non1)NCC=O       4.09936    0.983830    0.822800   4.1080   64.22 -0.2488 -0.0544  0.1944  1290.5808  0.100087 -469.955702 -469.947613 -469.946669 -469.990063  28.013 -1372.053449 -1379.419777 -1387.123705 -1276.607447
130985  gdb_130986                 C(C=O)Nc1nnon1       4.72688    0.918380    0.802980   3.7124   60.84 -0.2572 -0.0696  0.1876  1310.9112  0.087519 -486.003857 -485.995710 -485.994766 -486.038472  27.580 -1253.666973 -1260.107725 -1267.218657 -1164.757733
130986  gdb_130987                c1cn[nH]c1OCC=O       4.29134    0.966340    0.837920   2.2065   67.77 -0.2274 -0.0450  0.1824  1303.3348  0.112722 -453.953006 -453.944897 -453.943952 -453.987091  28.741 -1518.965856 -1527.208814 -1535.505110 -1416.969288
130987  gdb_130988                   c1cnoc1OCC=O       7.21029    0.765130    0.694730   2.5605   65.72 -0.2425 -0.0472  0.1953  1495.0102  0.099129 -473.807774 -473.799575 -473.798631 -473.842525  27.826 -1440.102407 -1447.400337 -1455.104265 -1345.261324
130988  gdb_130989                 c1c(onn1)OCC=O       7.68427    0.746900    0.683660   2.2525   63.02 -0.2568 -0.0541  0.2026  1491.6068  0.085744 -489.848761 -489.840180 -489.839236 -489.884058  28.160 -1317.217947 -1323.386988 -1330.497920 -1229.096858
130989  gdb_130990              c1c(cn[nH]1)OCC=O       7.19871    0.726960    0.663040   3.0382   68.50 -0.2230 -0.0360  0.1870  1563.1490  0.112418 -453.947856 -453.939544 -453.938600 -453.982407  28.829 -1515.734184 -1523.849758 -1532.146682 -1414.030036
130990  gdb_130991              c1c(nn[nH]1)OCC=O       7.41141    0.749990    0.683960   4.9831   65.05 -0.2389 -0.0342  0.2047  1508.8982  0.100298 -469.991417 -469.983255 -469.982311 -470.026093  27.780 -1394.464933 -1401.785453 -1409.489380 -1299.216596
130991  gdb_130992                 c1c(con1)OCC=O       7.32460    0.721350    0.659410   1.0311   64.59 -0.2483 -0.0470  0.2014  1551.4109  0.099240 -473.796718 -473.788635 -473.787691 -473.830986  27.729 -1433.164668 -1440.535388 -1448.239316 -1338.020498
130992  gdb_130993                 c1c(nno1)OCC=O       7.45706    0.743890    0.679280   2.7632   61.57 -0.2574 -0.0543  0.2031  1498.6121  0.086707 -489.842221 -489.834109 -489.833165 -489.877075  27.119 -1313.114038 -1319.577381 -1326.688313 -1224.714963
130993  gdb_130994                 c1nc(on1)OCC=O       7.50090    0.777290    0.707430   0.4855   60.85 -0.2775 -0.0542  0.2232  1454.6475  0.087918 -489.873426 -489.865468 -489.864524 -489.907867  26.494 -1332.695457 -1339.255436 -1346.366368 -1244.037220
130994  gdb_130995                c1c[nH]nc1OCC=O       7.16311    0.753180    0.684420   4.3913   68.54 -0.2299 -0.0277  0.2022  1529.5934  0.112310 -453.959364 -453.951021 -453.950076 -453.993898  28.990 -1522.955558 -1531.051679 -1539.347975 -1421.240742
130995  gdb_130996              c1[nH]nc(n1)OCC=O       7.43216    0.766000    0.697450   4.6352   64.12 -0.2491 -0.0327  0.2164  1487.4146  0.101132 -470.022393 -470.014336 -470.013392 -470.056647  27.483 -1413.902651 -1421.289060 -1428.992988 -1318.389506
130996  gdb_130997              c1c(n[nH]n1)OCC=O       7.52620    0.746510    0.682030   1.8432   64.37 -0.2474 -0.0373  0.2101  1511.3971  0.100877 -469.997999 -469.989841 -469.988897 -470.032462  27.681 -1398.595197 -1405.918227 -1413.622155 -1303.213201
130997  gdb_130998              C(C=O)Oc1n[nH]nn1       7.67369    0.763200    0.697180   3.0675   60.66 -0.2718 -0.0447  0.2271  1467.4084  0.088925 -486.037496 -486.029558 -486.028614 -486.071932  26.436 -1274.775748 -1281.347650 -1288.458582 -1185.754184
130998  gdb_130999                   c1conc1OCC=O       7.29204    0.749430    0.682470   3.5511   64.80 -0.2657 -0.0383  0.2275  1514.9293  0.099401 -473.808910 -473.800853 -473.799909 -473.843226  27.677 -1440.815257 -1448.202293 -1455.906221 -1345.701208
130999  gdb_131000                 c1nc(no1)OCC=O       7.59155    0.760570    0.694310   2.3639   60.43 -0.2742 -0.0438  0.2304  1475.1137  0.088089 -489.873310 -489.865455 -489.864511 -489.907444  26.372 -1332.622666 -1339.247278 -1346.358210 -1243.771784
131000  gdb_131001                 c1c(non1)OCC=O       7.58110    0.740640    0.677580   2.3575   61.06 -0.2792 -0.0504  0.2288  1502.9652  0.087214 -489.829834 -489.821882 -489.820938 -489.864122  26.810 -1305.341084 -1311.904828 -1319.015760 -1216.586839
131001  gdb_131002                 C(C=O)Oc1nnon1       7.78189    0.752660    0.689250   0.7926   57.43 -0.2859 -0.0800  0.2059  1464.7132  0.074963 -505.872536 -505.864693 -505.863748 -505.906721  26.033 -1183.532802 -1189.275765 -1195.793073 -1101.091297
131002  gdb_131003                C#Cc1cnn(c1)C=O       7.11702    0.898390    0.797700   3.8275   79.64 -0.2487 -0.0616  0.1871  1317.5084  0.089282 -415.610042 -415.602475 -415.601531 -415.642359  27.673 -1440.771332 -1447.577922 -1454.688854 -1351.292313
131003  gdb_131004              c1c(cn(n1)C=O)C#N       7.07241    0.900670    0.798930   2.3336   72.45 -0.2872 -0.0814  0.2057  1286.6882  0.079069 -431.713294 -431.706107 -431.705163 -431.745443  25.476 -1356.958720 -1363.114583 -1369.632519 -1273.751654
131004  gdb_131005              c1c(cn(n1)C=O)C=O       7.15556    0.876070    0.780510   3.9485   72.09 -0.2680 -0.0792  0.1888  1328.7804  0.089676 -452.787421 -452.779951 -452.779007 -452.819967  26.233 -1415.402398 -1422.269229 -1429.380161 -1325.811055
131005  gdb_131006                c1c(nnn1C=O)C=O       7.47053    0.886200    0.792220   6.1667   67.51 -0.2726 -0.0935  0.1791  1300.5997  0.076813 -468.812862 -468.805384 -468.804440 -468.845519  25.715 -1282.762683 -1288.735314 -1295.253250 -1199.618368
131006  gdb_131007                C#Cc1cn(nn1)C=O       7.57564    0.907960    0.810790   5.0764   74.96 -0.2603 -0.0806  0.1797  1286.9739  0.076706 -431.638776 -431.631272 -431.630327 -431.671106  26.932 -1310.198004 -1316.154947 -1322.672255 -1227.104517
131007  gdb_131008                c1c(nnn1C=O)C#N       7.52542    0.909800    0.811670   5.0014   67.93 -0.3011 -0.1004  0.2007  1257.4512  0.066301 -447.739546 -447.732386 -447.731442 -447.771725  24.884 -1224.827915 -1230.111540 -1236.036480 -1148.017048
131008  gdb_131009                C#Cc1ccn(n1)C=O       4.37497    1.056040    0.850700   4.3057   79.70 -0.2547 -0.0627  0.1920  1249.4766  0.089186 -415.608259 -415.600741 -415.599797 -415.640551  27.638 -1439.652483 -1446.489821 -1453.600753 -1350.157777
131009  gdb_131010                c1cn(nc1C#N)C=O       4.37016    1.059550    0.852790   6.4052   72.26 -0.2939 -0.0841  0.2098  1220.2975  0.078859 -431.710197 -431.703033 -431.702089 -431.742325  25.554 -1355.015324 -1361.185620 -1367.703556 -1271.795081
131010  gdb_131011                c1cn(ncc1=O)C=O       5.21501    1.089580    0.901270   3.8530   73.94 -0.2504 -0.0818  0.1686  1172.1232  0.090390 -452.781403 -452.774346 -452.773402 -452.813274  25.980 -1411.626049 -1418.752041 -1425.862973 -1321.611138
131011  gdb_131012                c1cn(nnc1=O)C=O       5.17367    1.121700    0.921840   6.0070   69.51 -0.2543 -0.0992  0.1551  1137.8190  0.077020 -468.800481 -468.793278 -468.792333 -468.832826  25.864 -1274.993494 -1281.138690 -1287.655998 -1191.653396
131012  gdb_131013                c1cn(nc1C=O)C=O       3.50868    1.141370    0.861220   6.4197   71.33 -0.2641 -0.0856  0.1784  1225.8518  0.089318 -452.781674 -452.774194 -452.773250 -452.814299  26.380 -1411.796104 -1418.656659 -1425.767591 -1322.254334
131013  gdb_131014                C#Cc1ncn(n1)C=O       4.69877    1.052370    0.859800   2.5816   74.40 -0.2673 -0.0761  0.1911  1223.8779  0.077589 -431.664356 -431.656974 -431.656030 -431.696626  26.465 -1326.249684 -1332.283183 -1338.801119 -1243.118547
131014  gdb_131015                c1nc(nn1C=O)C#N       4.68498    1.056170    0.861870   5.8863   67.11 -0.3089 -0.0982  0.2107  1195.3587  0.067174 -447.763841 -447.756803 -447.755859 -447.795938  24.453 -1240.073246 -1245.433428 -1251.358368 -1163.210923
131015  gdb_131016              c1c(=O)ncn(n1)C=O       5.40190    1.111660    0.921940   2.9920   68.26 -0.2644 -0.0927  0.1716  1135.2037  0.078514 -468.834575 -468.827578 -468.826633 -468.866695  25.009 -1296.387786 -1302.662248 -1309.179557 -1212.906499
131016  gdb_131017                c1nc(=O)nnn1C=O       5.06128    1.163860    0.971420   4.9059   63.55 -0.2698 -0.1107  0.1591  1085.3608  0.065116 -484.852568 -484.845504 -484.844560 -484.884765  24.907 -1159.074384 -1164.417623 -1170.342563 -1082.018789
131017  gdb_131018                c1nc(nn1C=O)C=O       5.30786    0.985670    0.831300   3.8811   66.38 -0.2732 -0.0948  0.1783  1246.7322  0.077897 -468.840810 -468.833483 -468.832539 -468.873335  25.217 -1300.300304 -1306.367689 -1312.885625 -1217.073158
131018  gdb_131019                C#Cc1cnn(n1)C=O       6.87592    0.941250    0.827910   3.2509   75.91 -0.2689 -0.0794  0.1895  1264.1096  0.077618 -431.649257 -431.641898 -431.640953 -431.681438  26.435 -1316.774926 -1322.822857 -1329.340166 -1233.587940
131019  gdb_131020              c1c(nn(n1)C=O)C#N       6.84989    0.942740    0.828690   0.9738   68.70 -0.3095 -0.1011  0.2084  1235.3266  0.067170 -447.749157 -447.742135 -447.741191 -447.781189  24.428 -1230.858903 -1236.229126 -1242.154065 -1153.955793
131020  gdb_131021              c1c(=O)cnn(n1)C=O       5.36361    1.114120    0.922500   1.7315   70.66 -0.2591 -0.0988  0.1602  1136.6298  0.078147 -468.808901 -468.801940 -468.800996 -468.840739  25.191 -1280.277120 -1286.574173 -1293.092109 -1196.618875
131021  gdb_131022              c1c(=O)nnn(n1)C=O       5.33321    1.146560    0.943680   4.0389   65.79 -0.2612 -0.1143  0.1470  1102.4993  0.065000 -484.826645 -484.819559 -484.818615 -484.859132  24.888 -1142.807468 -1148.136902 -1154.061842 -1065.933851
131022  gdb_131023              c1c(nn(n1)C=O)C=O       5.29304    0.982650    0.828780   1.8463   67.58 -0.2779 -0.1006  0.1773  1250.6421  0.077750 -468.822203 -468.814869 -468.813925 -468.854746  25.217 -1288.624244 -1294.687236 -1301.205172 -1205.408393
131023  gdb_131024                  C#Cc1ccnn1C=O       2.30863    1.735120    0.990600   4.2938   77.68 -0.2546 -0.0669  0.1878  1091.7513  0.089416 -415.609949 -415.602437 -415.601493 -415.642178  27.539 -1440.712973 -1447.554076 -1454.665008 -1351.178734
131024  gdb_131025                c1cnn(c1C#N)C=O       2.31401    1.746650    0.995350   3.1918   71.34 -0.2903 -0.0892  0.2010  1065.9659  0.079037 -431.709996 -431.702830 -431.701886 -431.742093  25.461 -1354.889195 -1361.058236 -1367.576172 -1271.649499
131025  gdb_131026                c1cnn(c1C=O)C=O       2.76904    1.413880    0.935970   1.4255   71.06 -0.2797 -0.0956  0.1840  1133.1939  0.089559 -452.782056 -452.774540 -452.773596 -452.814666  26.329 -1412.035812 -1418.873778 -1425.984710 -1322.484630
131026  gdb_131027              c1cc(=O)n(nc1)C=O       2.82646    1.678010    1.052920   4.5194   69.75 -0.2620 -0.0960  0.1660  1032.0246  0.090388 -452.792816 -452.785729 -452.784785 -452.824748  25.946 -1418.787809 -1425.894976 -1433.005908 -1328.811176
131027  gdb_131028              c1cnn(c(=O)n1)C=O       2.92380    1.696480    1.073560   3.6649   65.63 -0.2722 -0.1172  0.1550  1000.1557  0.078257 -468.838188 -468.831137 -468.830193 -468.870529  25.046 -1298.654976 -1304.895553 -1311.413489 -1215.312368
131028  gdb_131029                  C#Cc1ncnn1C=O       2.36296    1.745210    1.003820   3.2136   72.31 -0.2760 -0.0831  0.1930  1064.5831  0.077824 -431.666140 -431.658781 -431.657837 -431.698338  26.346 -1327.369160 -1333.417092 -1339.935028 -1244.192842
131029  gdb_131030              c1nc(n(n1)C=O)C#N       2.36589    1.758340    1.008680   1.0761   66.13 -0.3115 -0.1072  0.2044  1039.4502  0.067271 -447.762843 -447.755807 -447.754863 -447.794901  24.412 -1239.446992 -1244.808429 -1250.733369 -1162.560196
131030  gdb_131031              c1nc(n(n1)C=O)C=O       2.84726    1.419650    0.947310   1.2003   66.01 -0.2911 -0.1114  0.1796  1107.8067  0.077695 -468.834103 -468.826668 -468.825723 -468.866831  25.341 -1296.091602 -1302.091215 -1308.608524 -1212.991840
131031  gdb_131032              c1c(=O)n(ncn1)C=O       2.90412    1.669530    1.060100   2.1042   65.46 -0.2671 -0.1168  0.1502  1008.6736  0.078427 -468.835571 -468.828569 -468.827625 -468.867518  25.080 -1297.012785 -1303.284110 -1309.802046 -1213.422938
131032  gdb_131033                C#Cc1nnn(n1)C=O       7.36487    0.947850    0.839780   3.3855   70.84 -0.2850 -0.0984  0.1865  1236.3093  0.065042 -447.680421 -447.673112 -447.672168 -447.712623  25.702 -1187.726445 -1192.916572 -1198.841512 -1110.930011
131033  gdb_131034              C(=O)n1nc(nn1)C#N       7.32567    0.949160    0.840280   3.0328   63.84 -0.3281 -0.1205  0.2077  1208.6225  0.054467 -463.777381 -463.770387 -463.769443 -463.809437  23.804 -1099.965546 -1104.464158 -1109.796102 -1029.454870
131034  gdb_131035              C(=O)n1nnc(=O)nn1       4.98297    1.203690    1.014890   2.7965   60.37 -0.2725 -0.1294  0.1432  1042.0558  0.052223 -500.844780 -500.837856 -500.836912 -500.876675  24.330 -1005.583173 -1010.125083 -1015.457027  -934.715444
131035  gdb_131036              C(=O)c1nnn(n1)C=O       7.48104    0.918160    0.817790   3.9824   62.89 -0.2882 -0.1132  0.1750  1252.8020  0.065125 -484.854546 -484.847236 -484.846292 -484.887085  24.623 -1160.315597 -1165.504469 -1171.429409 -1083.474610
131036  gdb_131037                  C#Cc1cnnn1C=O       2.32722    1.728420    0.991810   5.3475   72.90 -0.2702 -0.0862  0.1840  1074.6899  0.076960 -431.640184 -431.632725 -431.631781 -431.672471  26.782 -1311.081537 -1317.066717 -1323.584653 -1227.961067
131037  gdb_131038              c1c(n(nn1)C=O)C#N       2.33491    1.736300    0.995800   1.7947   66.65 -0.3056 -0.1089  0.1966  1049.7586  0.066487 -447.738081 -447.730950 -447.730006 -447.770250  24.775 -1223.908614 -1229.210437 -1235.135377 -1147.091472
131038  gdb_131039              c1c(n(nn1)C=O)C=O       2.79649    1.411490    0.938030   2.8410   66.02 -0.2931 -0.1122  0.1809  1115.9479  0.076967 -468.810814 -468.803306 -468.802362 -468.843556  25.662 -1281.477544 -1287.431350 -1293.949286 -1198.386568
131039  gdb_131040                O=CN1N=NC=CC1=O       2.80324    1.715780    1.064340   3.6118   65.34 -0.2763 -0.1148  0.1614  1007.4177  0.077534 -468.811793 -468.804672 -468.803728 -468.843874  25.480 -1282.091876 -1288.288527 -1294.806463 -1198.586116
131040  gdb_131041              c1nc(=O)n(nn1)C=O       2.91145    1.728860    1.084730   1.4888   60.81 -0.2819 -0.1364  0.1456   976.5017  0.065546 -484.860407 -484.853314 -484.852370 -484.892916  24.558 -1163.993427 -1169.318468 -1175.243408 -1087.133615
131041  gdb_131042                 c1c(nncn1)NC=O       4.58987    1.163560    0.928240   5.3322   70.65 -0.2381 -0.0787  0.1594  1150.2168  0.090603 -448.948743 -448.941413 -448.940469 -448.982247  25.797 -1355.758295 -1362.712350 -1369.823282 -1266.407916
131042  gdb_131043                 c1c(ncnn1)NC=O       4.70129    1.141860    0.918720   4.3899   70.29 -0.2411 -0.0741  0.1671  1156.2762  0.090961 -448.954458 -448.947215 -448.946271 -448.987175  25.621 -1359.344509 -1366.353157 -1373.464089 -1269.500280
131043  gdb_131044                 c1c(nnnn1)NC=O       4.69141    1.160140    0.930130   6.9342   66.80 -0.2565 -0.0933  0.1632  1130.1542  0.077094 -464.944882 -464.937496 -464.936552 -464.977922  25.603 -1204.731311 -1210.761045 -1217.278981 -1121.467142
131044  gdb_131045                 c1cnnc(n1)NC=O       4.52825    1.194430    0.945130   5.1705   70.88 -0.2394 -0.0781  0.1614  1137.3318  0.090935 -448.956573 -448.949382 -448.948438 -448.989248  25.536 -1360.671690 -1367.712969 -1374.823901 -1270.801106
131045  gdb_131046                 c1nc(nnn1)NC=O       4.65999    1.196610    0.952120   5.5158   66.25 -0.2591 -0.0952  0.1639  1111.4130  0.078437 -464.983280 -464.976099 -464.975154 -465.015919  24.903 -1228.826402 -1234.984775 -1241.502084 -1145.310602
131046  gdb_131047        C(=O)Nc1[nH]c(=O)[nH]n1       3.80204    1.189700    0.906150   4.8013   63.66 -0.2195 -0.0289  0.1906  1164.3407  0.091417 -486.134759 -486.127139 -486.126195 -486.167326  27.523 -1335.809156 -1342.580606 -1349.691538 -1245.614778
131047  gdb_131048           C(=O)Nc1[nH]c(=O)on1       5.97572    0.969120    0.833890   7.3727   59.30 -0.2549 -0.0367  0.2182  1240.5587  0.077405 -505.974315 -505.966484 -505.965540 -506.008383  27.149 -1247.400041 -1253.150533 -1259.668469 -1164.885117
131048  gdb_131049              C(=O)Nc1noc(=O)o1       6.02746    0.995460    0.854360   5.3260   55.70 -0.2778 -0.0488  0.2290  1203.1521  0.065279 -525.849804 -525.842493 -525.841548 -525.882541  25.366 -1181.539206 -1186.727451 -1192.651763 -1104.926632
131049  gdb_131050                c1cn[nH]c1CNC=O       3.77153    1.152630    0.942730   4.9893   71.20 -0.2376  0.0057  0.2434  1200.9322  0.127361 -434.114925 -434.107016 -434.106072 -434.147991  28.753 -1608.300547 -1617.557560 -1626.447480 -1498.926983
131050  gdb_131051                   c1cnoc1CNC=O       4.51897    0.905930    0.828290   0.7199   68.65 -0.2611 -0.0224  0.2387  1340.7365  0.113596 -453.962142 -453.954064 -453.953120 -453.997295  28.059 -1524.698778 -1532.961189 -1541.258113 -1423.372390
131051  gdb_131052              c1c([nH]nn1)CNC=O       3.86184    1.154640    0.946600   6.4259   67.17 -0.2558 -0.0060  0.2498  1175.3551  0.115223 -450.151026 -450.143267 -450.142323 -450.183983  27.739 -1482.350078 -1490.812037 -1499.108961 -1379.285490
131052  gdb_131053                 c1c(onn1)CNC=O       3.98453    1.055550    0.912370   4.0872   64.22 -0.2705 -0.0437  0.2267  1210.4063  0.100983 -470.002698 -469.994639 -469.993695 -470.037468  27.709 -1401.543862 -1408.929015 -1416.632943 -1306.354511
131053  gdb_131054              c1c(cn[nH]1)CNC=O       3.90161    1.042380    0.882580   1.7338   70.57 -0.2384  0.0168  0.2552  1265.6017  0.127075 -434.109703 -434.101580 -434.100636 -434.143626  29.040 -1605.023695 -1614.146421 -1623.036341 -1496.187906
131054  gdb_131055              c1c(nn[nH]1)CNC=O       3.92330    1.083440    0.913440   1.3702   66.88 -0.2533 -0.0029  0.2505  1215.6189  0.114885 -450.149246 -450.141301 -450.140357 -450.182973  28.075 -1481.233112 -1489.578354 -1497.875278 -1378.651706
131055  gdb_131056                 c1c(con1)CNC=O       3.86736    1.059510    0.893520   4.4630   66.64 -0.2574 -0.0157  0.2417  1237.7517  0.113740 -453.958245 -453.950259 -453.949315 -453.992145  28.108 -1522.253375 -1530.573517 -1538.870441 -1420.140718
131056  gdb_131057                 c1c(nno1)CNC=O       3.86885    1.099030    0.923100   3.3556   63.30 -0.2672 -0.0417  0.2255  1190.6958  0.101165 -470.003211 -469.995288 -469.994343 -470.036964  27.654 -1401.865774 -1409.336268 -1417.039569 -1306.038247
131057  gdb_131058              c1nc([nH]n1)CNC=O       3.85230    1.184670    0.966680   4.0690   66.48 -0.2584 -0.0025  0.2559  1159.2068  0.115991 -450.179558 -450.171858 -450.170914 -450.212464  27.475 -1500.254165 -1508.753147 -1517.050071 -1397.157574
131058  gdb_131059                 c1nc(on1)CNC=O       6.76843    0.802990    0.721130   2.8971   64.34 -0.2635 -0.0406  0.2229  1439.8525  0.101683 -470.027340 -470.019314 -470.018369 -470.062864  27.088 -1417.006938 -1424.412800 -1432.116100 -1322.290730
131059  gdb_131060                c1c[nH]nc1CNC=O       4.08213    1.012100    0.870470   3.5425   71.26 -0.2454  0.0181  0.2635  1284.3308  0.126890 -434.112577 -434.104408 -434.103463 -434.146879  29.167 -1606.827156 -1615.921016 -1624.810309 -1498.229193
131060  gdb_131061              c1[nH]nc(n1)CNC=O       6.47445    0.807100    0.725000   6.3863   67.98 -0.2441 -0.0090  0.2351  1452.6037  0.115163 -450.175363 -450.167289 -450.166345 -450.210308  27.873 -1497.621765 -1505.886058 -1514.182982 -1395.804664
131061  gdb_131062              c1c(n[nH]n1)CNC=O       4.02248    1.052510    0.895140   3.4940   66.85 -0.2579 -0.0067  0.2512  1235.9662  0.115438 -450.153378 -450.145398 -450.144454 -450.187391  27.912 -1483.825979 -1492.149259 -1500.446183 -1381.424040
131062  gdb_131063                   c1conc1CNC=O       4.06380    1.033640    0.882120   1.6729   67.24 -0.2629 -0.0138  0.2490  1250.2923  0.113764 -453.962670 -453.954723 -453.953779 -453.996478  28.113 -1525.030103 -1533.374717 -1541.671641 -1422.859715
131063  gdb_131064                 c1nc(no1)CNC=O       5.28138    0.849930    0.781620   4.4925   64.09 -0.2601 -0.0394  0.2206  1375.5584  0.102040 -470.025218 -470.017342 -470.016398 -470.059780  26.950 -1415.675364 -1423.175352 -1430.879280 -1320.355492
131064  gdb_131065                 c1c(non1)CNC=O       3.97383    1.075210    0.904760   4.0223   63.30 -0.2750 -0.0466  0.2283  1206.4086  0.101609 -469.986304 -469.978472 -469.977528 -470.019968  27.260 -1391.256479 -1398.784077 -1406.488005 -1295.373104
131065  gdb_131066                 C(c1nnon1)NC=O       4.80824    0.887100    0.819410   3.0365   60.82 -0.2726 -0.0824  0.1902  1317.2612  0.088955 -486.026908 -486.019042 -486.018098 -486.061594  26.615 -1268.131683 -1274.748765 -1281.859697 -1179.266996
131066  gdb_131067                 c1c(nncn1)OC=O       5.56553    1.024520    0.871670   2.3991   65.00 -0.2595 -0.0939  0.1656  1199.4677  0.077966 -468.826824 -468.819733 -468.818788 -468.859226  24.745 -1291.523964 -1297.739440 -1304.256749 -1208.219634
131067  gdb_131068                 c1c(ncnn1)OC=O       5.78436    1.001810    0.855680   1.1327   64.93 -0.2581 -0.0882  0.1698  1212.7860  0.077966 -468.830745 -468.823556 -468.822611 -468.863633  24.732 -1293.984426 -1300.138407 -1306.655716 -1210.985066
131068  gdb_131069                 c1c(nnnn1)OC=O       5.79141    1.012240    0.864490   1.9133   61.38 -0.2777 -0.1098  0.1679  1187.3847  0.064220 -484.820684 -484.813418 -484.812474 -484.853544  24.682 -1139.066887 -1144.283369 -1150.208309 -1062.427330
131069  gdb_131070                 c1cnnc(n1)OC=O       5.49948    1.054620    0.890820   4.4797   65.21 -0.2609 -0.0942  0.1667  1182.1599  0.077960 -468.829822 -468.822755 -468.821811 -468.862230  24.654 -1293.405236 -1299.635772 -1306.153708 -1210.104671
131070  gdb_131071                 c1nc(nnn1)OC=O       5.76608    1.046630    0.888560   1.7747   60.86 -0.2776 -0.1118  0.1658  1163.5913  0.065302 -484.854466 -484.847317 -484.846373 -484.887252  24.130 -1160.265396 -1165.555297 -1171.480237 -1083.579404
131071  gdb_131072        C(=O)Oc1[nH]c(=O)[nH]n1       7.02164    0.863790    0.777540   0.7610   58.51 -0.2395 -0.0345  0.2050  1320.0830  0.077826 -505.997140 -505.989342 -505.988398 -506.030283  27.091 -1261.722934 -1267.494134 -1274.012070 -1178.627564
131072  gdb_131073           C(=O)Oc1[nH]c(=O)on1       7.23514    0.867310    0.780770   2.4558   55.04 -0.2741 -0.0514  0.2227  1300.1161  0.064970 -525.850558 -525.843093 -525.842149 -525.883503  25.744 -1182.012348 -1187.103956 -1193.028896 -1105.530296
131073  gdb_131074              C(=O)Oc1noc(=O)o1       7.19938    0.890660    0.800720   1.6205   51.59 -0.3012 -0.0625  0.2387  1262.0416  0.052410 -545.718850 -545.711675 -545.710731 -545.751586  24.309 -1111.635331 -1116.020364 -1121.352308 -1041.759694
131074  gdb_131075                c1cn[nH]c1COC=O       4.28926    0.893430    0.832620   3.5750   68.38 -0.2532 -0.0086  0.2446  1348.7017  0.113960 -453.980276 -453.972225 -453.971281 -454.015053  27.916 -1536.078026 -1544.357380 -1552.654304 -1434.515694
131075  gdb_131076                   c1cnoc1COC=O       4.40248    0.921810    0.824500   4.8105   65.74 -0.2765 -0.0376  0.2389  1324.7464  0.100689 -473.829921 -473.822048 -473.821104 -473.864315  26.982 -1453.999849 -1461.502346 -1469.206274 -1358.934745
131076  gdb_131077              c1c([nH]nn1)COC=O       4.87068    0.863990    0.776930   5.2732   64.59 -0.2700 -0.0220  0.2480  1368.7362  0.101568 -470.011853 -470.003899 -470.002955 -470.046684  27.052 -1407.288706 -1414.739748 -1422.443676 -1312.137634
131077  gdb_131078                 c1c(onn1)COC=O       5.26653    0.841420    0.757780   2.6012   61.70 -0.2877 -0.0541  0.2336  1376.5080  0.087803 -489.870550 -489.862648 -489.861704 -489.904877  26.754 -1330.890741 -1337.485860 -1344.596792 -1242.160968
131078  gdb_131079              c1c(cn[nH]1)COC=O       4.24714    0.874720    0.816300   2.5035   67.65 -0.2538  0.0033  0.2571  1364.4784  0.114062 -453.979184 -453.971114 -453.970170 -454.014472  27.903 -1535.392786 -1543.660217 -1551.957141 -1434.151112
131079  gdb_131080              c1c(nn[nH]1)COC=O       4.75109    0.865290    0.790120   2.2480   64.09 -0.2701 -0.0150  0.2551  1362.7136  0.101739 -470.017076 -470.009164 -470.008220 -470.052060  26.986 -1410.566186 -1418.043583 -1425.747511 -1315.511123
131080  gdb_131081                 c1c(con1)COC=O       4.95519    0.835760    0.751350   3.1980   64.19 -0.2736 -0.0242  0.2494  1407.1600  0.100752 -473.826887 -473.819011 -473.818067 -473.861452  26.922 -1452.095987 -1459.596602 -1467.300530 -1357.138187
131081  gdb_131082                 c1c(nno1)COC=O       5.11570    0.840710    0.758500   1.2658   60.82 -0.2891 -0.0534  0.2356  1379.0133  0.088074 -489.869795 -489.861939 -489.860994 -489.904498  26.477 -1330.416971 -1337.040956 -1344.151261 -1241.923142
131082  gdb_131083              c1nc([nH]n1)COC=O       4.97545    0.881730    0.794410   1.7844   63.89 -0.2732 -0.0158  0.2574  1352.6463  0.102507 -470.043713 -470.035875 -470.034931 -470.078250  26.659 -1427.281143 -1434.804976 -1442.508904 -1331.945583
131083  gdb_131084                 c1nc(on1)COC=O       4.81122    0.916550    0.814200   3.1480   60.73 -0.2928 -0.0503  0.2424  1306.1371  0.089124 -489.892023 -489.884244 -489.883300 -489.927891  25.849 -1344.365241 -1351.037545 -1358.148477 -1256.602460
131084  gdb_131085                c1c[nH]nc1COC=O       5.35768    0.809180    0.734460   5.0600   69.16 -0.2591  0.0035  0.2626  1455.0069  0.113851 -453.981502 -453.973437 -453.972493 -454.016361  28.036 -1536.847352 -1545.117921 -1553.414845 -1435.336476
131085  gdb_131086              c1[nH]nc(n1)COC=O       4.57173    0.931700    0.825490   5.8753   64.16 -0.2712 -0.0101  0.2611  1310.7662  0.102606 -470.043921 -470.036134 -470.035190 -470.078008  26.719 -1427.411665 -1434.967501 -1442.671429 -1331.793726
131086  gdb_131087              c1c(n[nH]n1)COC=O       4.27613    0.871440    0.840520   3.9428   64.16 -0.2768 -0.0234  0.2534  1337.1985  0.102464 -470.021943 -470.014041 -470.013097 -470.057061  26.727 -1413.620272 -1421.103945 -1428.807873 -1318.649295
131087  gdb_131088                   c1conc1COC=O       5.64036    0.799100    0.723240   3.0171   65.18 -0.2792 -0.0271  0.2521  1447.8408  0.100587 -473.829622 -473.821718 -473.820774 -473.864234  27.041 -1453.812224 -1461.295269 -1468.999197 -1358.883917
131088  gdb_131089                 c1nc(no1)COC=O       4.72839    0.921630    0.814470   3.6174   60.38 -0.2864 -0.0459  0.2404  1302.3276  0.089304 -489.893293 -489.885648 -489.884704 -489.927244  25.816 -1345.162178 -1351.918567 -1359.029499 -1256.196462
131089  gdb_131090                 c1c(non1)COC=O       5.76741    0.797410    0.719470   2.7796   61.41 -0.3006 -0.0606  0.2400  1432.1624  0.088369 -489.851765 -489.843940 -489.842996 -489.886548  26.177 -1319.102984 -1325.746422 -1332.857354 -1230.659356
131090  gdb_131091                 C(c1nnon1)OC=O       4.90698    0.888260    0.797360   3.5218   57.80 -0.2994 -0.0902  0.2092  1313.9522  0.076045 -505.894145 -505.886474 -505.885530 -505.928348  25.550 -1197.092644 -1202.943538 -1209.461474 -1114.662434
131091  gdb_131092     [O-]C(=O)C1=NNC(=[NH2+])N1       3.71236    0.839970    0.685370   8.5067   63.61 -0.1937  0.0133  0.2070  1488.0612  0.087825 -486.074351 -486.065048 -486.064104 -486.110452  31.108 -1297.902593 -1303.617945 -1310.728877 -1209.925831
131092  gdb_131093               OC(C#C)C1=CC=NN1       3.45712    1.203630    0.921500   2.2105   72.21 -0.2432  0.0023  0.2455  1195.9952  0.113282 -416.781761 -416.773569 -416.772625 -416.815127  30.317 -1548.183930 -1556.375432 -1564.672356 -1445.992207
131093  gdb_131094               OC(C#C)C1=CC=NO1       3.31344    1.150800    1.061370   2.0812   69.55 -0.2641 -0.0268  0.2373  1144.6345  0.099853 -436.630480 -436.622334 -436.621390 -436.664017  29.481 -1465.524679 -1472.856494 -1480.560422 -1370.177824
131094  gdb_131095               OC(C#C)C1=CN=NN1       3.29970    1.259930    0.941410   4.1409   68.51 -0.2617 -0.0123  0.2494  1156.4879  0.101008 -432.816188 -432.808079 -432.807135 -432.849713  29.365 -1421.183011 -1428.537416 -1436.241344 -1325.468435
131095  gdb_131096               OC(C#C)C1=CN=NO1       3.37936    1.143780    1.050880   2.8585   66.09 -0.2798 -0.0513  0.2284  1129.2426  0.087218 -452.671102 -452.662950 -452.662006 -452.704661  29.088 -1342.411178 -1348.850048 -1355.960980 -1253.455503
131096  gdb_131097               OC(C#C)C1=CNN=C1       3.32456    1.200990    0.910440   1.5555   71.71 -0.2446  0.0116  0.2562  1205.2517  0.113171 -416.779618 -416.771342 -416.770398 -416.813252  30.497 -1546.839178 -1554.977970 -1563.274894 -1444.815627
131097  gdb_131098               OC(C#C)C1=CNN=N1       3.35777    1.214120    0.948640   3.6505   68.27 -0.2602 -0.0050  0.2552  1168.1456  0.100734 -432.815592 -432.807385 -432.806441 -432.849294  29.676 -1420.809015 -1428.101925 -1435.805853 -1325.205509
131098  gdb_131099               OC(C#C)C1=CON=C1       3.31653    1.195500    0.911850   2.3885   67.76 -0.2657 -0.0189  0.2467  1190.2240  0.099929 -436.628352 -436.620253 -436.619308 -436.661855  29.452 -1464.189340 -1471.550648 -1479.253949 -1368.821150
131099  gdb_131100               OC(C#C)C1=CON=N1       3.34063    1.209710    0.948750   3.0537   64.71 -0.2784 -0.0440  0.2344  1154.1270  0.087131 -452.669888 -452.661730 -452.660786 -452.703519  29.137 -1341.649383 -1348.084487 -1355.195419 -1252.738887
131100  gdb_131101               OC(C#C)C1=NC=NO1       3.35660    1.176800    1.085510   1.3561   64.81 -0.2888 -0.0413  0.2475  1110.3672  0.088296 -452.693741 -452.685723 -452.684778 -452.727320  28.360 -1356.617355 -1363.140311 -1370.250615 -1267.674229
131101  gdb_131102               OC(C#C)C1=NNC=C1       3.38709    1.138780    0.985890   3.6437   72.68 -0.2510  0.0063  0.2573  1189.5664  0.112851 -416.780867 -416.772493 -416.771549 -416.814538  30.743 -1547.622937 -1555.700233 -1563.997157 -1445.622604
131102  gdb_131103               OC(C#C)C1=NNN=C1       3.41445    1.221680    0.936970   1.3341   67.92 -0.2705 -0.0102  0.2602  1169.2196  0.101489 -432.820936 -432.812809 -432.811864 -432.854680  29.335 -1424.162423 -1431.505534 -1439.208834 -1328.585273
131103  gdb_131104               OC(C#C)C1=NOC=C1       3.40682    1.222550    0.928220   1.8213   68.55 -0.2689 -0.0167  0.2522  1177.4128  0.099671 -436.629026 -436.620884 -436.619940 -436.662701  29.625 -1464.612281 -1471.946606 -1479.650534 -1369.352022
131104  gdb_131105               OC(C#C)C1=NOC=N1       3.27722    1.225160    1.020640   1.9645   63.94 -0.2817 -0.0370  0.2446  1121.8797  0.088302 -452.693030 -452.685044 -452.684100 -452.726471  28.387 -1356.171196 -1362.714232 -1369.825164 -1267.141474
131105  gdb_131106               OC(C#C)C1=NON=C1       3.46932    1.213240    0.927580   2.6371   64.64 -0.2880 -0.0505  0.2375  1160.2218  0.087592 -452.652512 -452.644499 -452.643555 -452.686126  28.667 -1330.745786 -1337.271880 -1344.382812 -1241.824623
131106  gdb_131107               OC(C#C)C1=NON=N1       3.29314    1.209400    1.022530   2.1331   61.03 -0.2957 -0.0808  0.2149  1109.3192  0.075179 -468.694910 -468.686926 -468.685982 -468.728573  28.020 -1208.746741 -1214.401852 -1220.919788 -1126.233700
131107  gdb_131108               OC(C#N)C1=CC=NN1       3.48399    1.207710    0.925050   1.9139   67.48 -0.2615 -0.0202  0.2413  1168.7439  0.102799 -432.885974 -432.878090 -432.877146 -432.919354  28.360 -1464.974354 -1472.469949 -1480.173877 -1369.168790
131108  gdb_131109               OC(C#N)C1=CC=NO1       3.36198    1.145250    1.067320   4.0505   64.54 -0.2856 -0.0465  0.2391  1120.5203  0.089392 -452.734193 -452.726390 -452.725445 -452.767616  27.503 -1382.001349 -1388.659219 -1395.769524 -1292.960332
131109  gdb_131110               OC(C#N)C1=CN=NN1       3.50765    1.209010    0.928440   3.4659   63.63 -0.2807 -0.0367  0.2440  1147.5527  0.090583 -448.919456 -448.911708 -448.910764 -448.952776  27.375 -1337.380439 -1344.072195 -1351.183127 -1247.914598
131110  gdb_131111               OC(C#N)C1=CN=NO1       3.43542    1.137940    1.054090   3.0064   61.15 -0.3020 -0.0708  0.2312  1106.1815  0.076708 -468.773297 -468.765491 -468.764547 -468.806677  27.162 -1257.935289 -1263.702097 -1270.220033 -1175.244663
131111  gdb_131112               OC(C#N)C1=CNN=C1       3.37143    1.202950    0.916410   5.0325   66.93 -0.2618 -0.0093  0.2525  1177.0143  0.102796 -432.885644 -432.877702 -432.876758 -432.919603  28.408 -1464.767276 -1472.226475 -1479.930403 -1369.325039
131112  gdb_131113               OC(C#N)C1=CNN=N1       3.35402    1.171480    1.018820   5.9512   63.54 -0.2853 -0.0301  0.2552  1126.2175  0.090755 -448.922927 -448.915233 -448.914289 -448.956473  27.259 -1339.558523 -1346.284164 -1353.395096 -1250.234499
131113  gdb_131114               OC(C#N)C1=CON=C1       3.36051    1.200550    0.912970   2.7148   62.97 -0.2832 -0.0369  0.2463  1163.8828  0.089496 -452.732424 -452.724665 -452.723721 -452.765902  27.442 -1380.891285 -1387.576766 -1394.687698 -1291.884781
131114  gdb_131115               OC(C#N)C1=CON=N1       3.39327    1.115360    1.041190   3.7991   60.38 -0.3024 -0.0665  0.2359  1119.6223  0.076940 -468.774159 -468.766433 -468.765488 -468.807579  26.946 -1258.476202 -1264.293211 -1270.810519 -1175.810676
131115  gdb_131116               OC(C#N)C1=NC=NO1       3.41740    1.171070    1.086490   2.4536   59.87 -0.3166 -0.0620  0.2547  1088.2052  0.077837 -468.795687 -468.788030 -468.787086 -468.829092  26.383 -1271.985216 -1277.845522 -1284.363458 -1189.310278
131116  gdb_131117               OC(C#N)C1=NNC=C1       3.28618    1.203340    0.995700   6.1086   67.04 -0.2707 -0.0073  0.2634  1146.3909  0.102731 -432.889131 -432.881224 -432.880280 -432.922705  28.475 -1466.955400 -1474.436562 -1482.140490 -1371.271572
131117  gdb_131118               OC(C#N)C1=NOC=C1       3.30650    1.216260    0.980210   4.0698   63.27 -0.2916 -0.0390  0.2527  1132.8994  0.089401 -452.735399 -452.727626 -452.726682 -452.768733  27.531 -1382.758125 -1389.434820 -1396.545752 -1293.661259
131118  gdb_131119               OC(C#N)C1=NOC=N1       3.34194    1.229800    1.016900   3.6443   59.02 -0.3199 -0.0548  0.2651  1097.9626  0.077887 -468.796947 -468.789323 -468.788379 -468.830171  26.380 -1272.775877 -1278.656892 -1285.174828 -1189.987360
131119  gdb_131120               OC(C#N)C1=NON=C1       3.32383    1.209020    0.978110   2.1413   59.60 -0.3265 -0.0723  0.2542  1118.5913  0.077186 -468.755719 -468.748037 -468.747093 -468.789125  26.673 -1246.904936 -1252.749555 -1259.267491 -1164.230625
131120  gdb_131121               OC(C#N)C1=NON=N1       3.36644    1.204760    1.019700   2.1822   56.18 -0.3375 -0.0989  0.2386  1087.7774  0.064708 -484.796442 -484.788811 -484.787867 -484.829954  26.060 -1123.854814 -1128.842255 -1134.767195 -1047.624393
131121  gdb_131122               OC(C=O)C1=CC=NN1       3.84989    1.085450    0.975880   2.3233   68.26 -0.2440 -0.0522  0.1918  1186.4615  0.113697 -453.968130 -453.960297 -453.959353 -454.001453  28.493 -1528.456302 -1536.872452 -1545.169376 -1425.981572
131122  gdb_131123               OC(C=O)C1=CC=NO1       3.94335    1.073520    1.009330   3.9120   64.90 -0.2688 -0.0538  0.2150  1163.4739  0.100056 -473.814843 -473.806992 -473.806048 -473.848423  27.849 -1444.538268 -1452.054571 -1459.758499 -1348.962372
131123  gdb_131124               OC(C=O)C1=CN=NN1       3.95745    1.076460    0.967940   3.5867   64.17 -0.2619 -0.0625  0.1993  1170.9976  0.101453 -470.002622 -469.994905 -469.993961 -470.035958  27.539 -1401.496171 -1409.095932 -1416.799860 -1305.406973
131124  gdb_131125               OC(C=O)C1=CN=NO1       4.06193    1.055180    1.004550   3.6857   61.32 -0.2844 -0.0664  0.2181  1149.1985  0.087467 -489.854925 -489.847090 -489.846146 -489.888495  27.409 -1321.085913 -1327.723075 -1334.834007 -1231.881116
131125  gdb_131126               OC(C=O)C1=CNN=C1       3.88436    0.999570    0.977860   4.0041   67.94 -0.2457 -0.0398  0.2059  1216.3464  0.113363 -453.964822 -453.956798 -453.955854 -453.998837  28.829 -1526.380502 -1534.676798 -1542.973722 -1424.340008
131126  gdb_131127               OC(C=O)C1=CNN=N1       3.93008    1.080180    0.953240   2.8431   63.77 -0.2567 -0.0426  0.2141  1179.5633  0.101405 -470.004600 -469.996858 -469.995914 -470.037848  27.738 -1402.737384 -1410.321457 -1418.025385 -1306.592965
131127  gdb_131128               OC(C=O)C1=CON=C1       3.91341    1.032300    0.932270   2.0632   63.69 -0.2627 -0.0527  0.2100  1207.2311  0.100217 -473.813445 -473.805663 -473.804719 -473.846902  27.747 -1443.661011 -1451.220612 -1458.924540 -1348.007931
131128  gdb_131129               OC(C=O)C1=CON=N1       3.95099    1.071110    0.944490   1.4685   60.28 -0.2736 -0.0574  0.2162  1170.8651  0.087708 -489.857366 -489.849660 -489.848716 -489.890626  27.241 -1322.617662 -1329.335773 -1336.446705 -1233.218337
131129  gdb_131130               OC(C=O)C1=NC=NO1       3.94583    1.098750    1.028810   2.3519   60.33 -0.2883 -0.0679  0.2204  1129.7189  0.088556 -489.878429 -489.870742 -489.869798 -489.912207  26.694 -1335.834884 -1342.564918 -1349.675850 -1246.760609
131130  gdb_131131               OC(C=O)C1=NNC=C1       3.82677    1.070980    0.971360   3.4807   67.77 -0.2483 -0.0352  0.2131  1195.7049  0.113404 -453.968827 -453.960881 -453.959937 -454.002421  28.852 -1528.893676 -1537.238918 -1545.535842 -1426.589001
131131  gdb_131132               OC(C=O)C1=NNN=C1       3.92965    1.074710    0.962480   2.0763   63.58 -0.2640 -0.0463  0.2177  1176.9034  0.101964 -470.008953 -470.001198 -470.000254 -470.042388  27.552 -1405.468930 -1413.044846 -1420.748774 -1309.441856
131132  gdb_131133               OC(C=O)C1=NOC=C1       3.87888    1.065430    0.965480   1.4109   63.78 -0.2731 -0.0516  0.2215  1182.3906  0.100179 -473.817377 -473.809603 -473.808658 -473.850963  27.804 -1446.128376 -1453.692997 -1461.396297 -1350.556245
131133  gdb_131134               OC(C=O)C1=NOC=N1       3.95345    1.099850    0.975860   3.1047   59.64 -0.2836 -0.0566  0.2270  1149.7746  0.088517 -489.877455 -489.869809 -489.868865 -489.910750  26.776 -1335.223690 -1341.979452 -1349.090384 -1245.846328
131134  gdb_131135               OC(C=O)C1=NON=C1       3.94662    1.069170    0.954780   1.8287   60.05 -0.2908 -0.0668  0.2240  1166.9087  0.088040 -489.840058 -489.832414 -489.831470 -489.873495  26.907 -1311.756736 -1318.513753 -1325.624685 -1222.468481
131135  gdb_131136               OC(C=O)C1=NON=N1       4.00149    1.085950    0.976320   2.0017   56.66 -0.2989 -0.0857  0.2132  1136.7257  0.075413 -505.878967 -505.871329 -505.870385 -505.912484  26.387 -1187.568313 -1193.439914 -1199.957850 -1104.707632
131136  gdb_131137             c1cn[nH]c1C2(CC2)O       3.72293    1.250500    1.021670   2.2508   74.98 -0.2268  0.0183  0.2451  1151.4534  0.137473 -418.008197 -418.000297 -417.999352 -418.041058  30.522 -1689.931938 -1700.083778 -1709.566067 -1574.052361
131137  gdb_131138                c1cnoc1C2(CC2)O       3.72518    1.293500    1.044260   2.5309   72.26 -0.2420 -0.0110  0.2310  1117.5608  0.124303 -437.863271 -437.855564 -437.854620 -437.895772  29.474 -1611.260507 -1620.644904 -1629.534824 -1501.892591
131138  gdb_131139           c1c([nH]nn1)C2(CC2)O       3.82268    1.235210    1.028220   4.5898   70.77 -0.2436  0.0015  0.2451  1132.0544  0.125524 -434.046649 -434.038962 -434.038018 -434.079379  29.271 -1565.456742 -1574.853062 -1583.742982 -1455.872336
131139  gdb_131140              c1c(onn1)C2(CC2)O       3.80724    1.281600    1.042110   3.7667   68.99 -0.2575 -0.0377  0.2198  1099.9766  0.111637 -453.905317 -453.897601 -453.896656 -453.937793  29.150 -1489.040579 -1497.530148 -1505.826445 -1386.034349
131140  gdb_131141           c1c(cn[nH]1)C2(CC2)O       3.74408    1.211710    0.998230   1.7362   74.24 -0.2236  0.0222  0.2459  1170.2532  0.137572 -418.007608 -417.999738 -417.998794 -418.040360  30.476 -1689.562335 -1699.733001 -1709.215917 -1573.614359
131141  gdb_131142           c1c(nn[nH]1)C2(CC2)O       3.76130    1.267920    1.032310   3.5110   71.04 -0.2367 -0.0013  0.2354  1124.7969  0.125399 -434.047802 -434.040088 -434.039144 -434.080341  29.498 -1566.180260 -1575.559637 -1584.449557 -1456.475999
131142  gdb_131143              c1c(con1)C2(CC2)O       3.76378    1.176900    1.014400   3.0053   70.09 -0.2480 -0.0140  0.2341  1157.6263  0.124289 -437.856712 -437.848951 -437.848007 -437.889894  29.418 -1607.144675 -1616.495187 -1625.385107 -1498.204093
131143  gdb_131144              c1c(nno1)C2(CC2)O       3.76176    1.261190    1.027130   3.1036   67.46 -0.2536 -0.0399  0.2137  1113.1940  0.111841 -453.902116 -453.894476 -453.893531 -453.934638  28.885 -1487.031923 -1495.569183 -1503.865479 -1384.054558
131144  gdb_131145              c1nc(on1)C2(CC2)O       3.78814    1.338670    1.076840   0.9588   67.94 -0.2556 -0.0301  0.2256  1076.2315  0.112632 -453.928634 -453.920956 -453.920012 -453.961205  28.474 -1503.672206 -1512.185621 -1520.482545 -1400.725590
131145  gdb_131146             c1c[nH]nc1C2(CC2)O       3.70308    1.267040    1.030890   2.6181   74.71 -0.2264  0.0199  0.2463  1145.7939  0.137442 -418.011094 -418.003204 -418.002260 -418.043838  30.585 -1691.749831 -1701.907947 -1711.390863 -1575.796836
131146  gdb_131147           c1c(n[nH]n1)C2(CC2)O       3.78681    1.262600    1.032310   1.3062   70.50 -0.2430 -0.0061  0.2369  1125.2440  0.126045 -434.052611 -434.044910 -434.043966 -434.085260  29.251 -1569.197951 -1578.585486 -1587.475406 -1459.562716
131147  gdb_131148                c1conc1C2(CC2)O       3.73512    1.258810    1.031360   2.1091   70.78 -0.2547 -0.0123  0.2425  1130.8274  0.124284 -437.861159 -437.853446 -437.852502 -437.893954  29.475 -1609.935208 -1619.315840 -1628.205760 -1500.751779
131148  gdb_131149              c1nc(no1)C2(CC2)O       3.80636    1.294030    1.066120   1.7114   66.62 -0.2514 -0.0327  0.2187  1090.1637  0.112791 -453.925567 -453.917998 -453.917054 -453.958141  28.336 -1501.747636 -1510.329449 -1518.626373 -1398.802902
131149  gdb_131150              c1c(non1)C2(CC2)O       3.78940    1.252160    1.030070   3.2654   66.96 -0.2725 -0.0457  0.2268  1114.3550  0.112209 -453.885300 -453.877718 -453.876774 -453.918011  28.526 -1476.479731 -1485.053387 -1493.350311 -1373.620966
131150  gdb_131151                C1CC1(c2nnon2)O       3.83821    1.285890    1.062700   2.3252   63.50 -0.2731 -0.0754  0.1978  1077.0265  0.099702 -469.927896 -469.920335 -469.919390 -469.960611  27.952 -1354.604933 -1362.302586 -1370.005887 -1258.126052
131151  gdb_131152              OC12CC1N1N=CC=C21       4.00280    1.510600    1.267700   1.9128   71.48 -0.2352 -0.0070  0.2282   963.0584  0.114562 -416.748065 -416.741421 -416.740477 -416.778883  26.655 -1527.039386 -1536.202273 -1544.499197 -1423.248770
131152  gdb_131153              OC12CC1N1N=CN=C21       4.04491    1.552020    1.300920   2.7396   66.45 -0.2532 -0.0240  0.2293   929.7250  0.102989 -432.805544 -432.799055 -432.798110 -432.836280  25.524 -1414.503805 -1422.874775 -1430.578075 -1317.039107
131153  gdb_131154              OC12CC1N1N=NC=C21       4.10483    1.490940    1.251080   4.2778   67.52 -0.2460 -0.0209  0.2252   952.1219  0.102287 -432.780383 -432.773803 -432.772859 -432.811255  25.886 -1398.715051 -1407.028918 -1414.732846 -1301.335694
131154  gdb_131155           c1c(c([nH]n1)O)C2CC2       3.02403    1.370990    0.994740   2.7591   73.88 -0.2113  0.0401  0.2515  1162.6486  0.138065 -418.011326 -418.003342 -418.002398 -418.044205  30.376 -1691.895413 -1701.994543 -1711.477459 -1576.027132
131155  gdb_131156           c1c(c([nH]n1)O)N2CC2       3.09099    1.356980    1.018090   2.0107   71.85 -0.2072  0.0362  0.2435  1138.6326  0.126205 -434.043760 -434.035981 -434.035037 -434.076600  29.336 -1563.643869 -1572.982458 -1581.872378 -1454.128488
131156  gdb_131157              C#CCc1c(cn[nH]1)O       3.45579    1.276860    0.954090   3.7940   72.64 -0.2081  0.0165  0.2246  1156.6646  0.112759 -416.785547 -416.777218 -416.776274 -416.818980  30.986 -1550.559679 -1558.665213 -1566.962137 -1448.409999
131157  gdb_131158              C#CCc1c(nn[nH]1)O       3.49984    1.178370    0.886320   3.1289   69.15 -0.2260  0.0006  0.2266  1210.5678  0.100931 -432.830702 -432.822513 -432.821569 -432.864920  29.705 -1430.290676 -1437.594881 -1445.298809 -1335.010965
131158  gdb_131159            c1c(c([nH]n1)CC#N)O       3.23236    1.207650    0.890960   3.7805   67.96 -0.2254  0.0089  0.2343  1199.5912  0.102179 -432.892303 -432.884054 -432.883109 -432.926661  29.164 -1468.945858 -1476.212412 -1483.915713 -1373.753998
131159  gdb_131160            c1c(c([nH]n1)CC=O)O       3.00053    1.148080    0.883310   2.5705   69.45 -0.2197 -0.0304  0.1893  1245.4134  0.112491 -453.964775 -453.956157 -453.955213 -453.999661  30.101 -1526.351009 -1534.274565 -1542.571489 -1424.857076
131160  gdb_131161            C(C=O)c1c(nn[nH]1)O       3.17966    1.128050    0.884960   1.8986   65.73 -0.2356 -0.0415  0.1942  1226.5581  0.100853 -470.008899 -470.000691 -469.999747 -470.043578  28.625 -1405.435045 -1412.726699 -1420.430627 -1310.188591
131161  gdb_131162             C1CN1c2c([nH]nn2)O       3.13798    1.398930    1.046370   2.7956   68.69 -0.2221  0.0074  0.2294  1101.3177  0.114201 -450.084711 -450.077136 -450.076192 -450.117376  28.276 -1440.736819 -1449.314239 -1457.611163 -1337.488998
131162  gdb_131163            c1c(c([nH]n1)O)NC=N       3.15040    1.264970    0.905350   4.6683   72.02 -0.1964  0.0210  0.2174  1202.2575  0.114416 -450.133110 -450.124698 -450.123754 -450.166532  30.570 -1471.107627 -1479.159822 -1487.456746 -1368.334830
131163  gdb_131164            C(=N)Nc1c([nH]nn1)O       3.38901    1.453600    1.017270   3.8459   67.98 -0.1992 -0.0031  0.1961  1069.6717  0.103393 -466.196120 -466.188871 -466.187927 -466.228206  27.415 -1362.042797 -1369.935606 -1377.639534 -1264.809023
131164  gdb_131165       [O-]C1=C(NC=[NH2+])NN=C1       3.54422    1.075230    0.826770   8.1905   92.77 -0.1571 -0.0486  0.1085  1306.2667  0.113725 -450.095624 -450.087270 -450.086326 -450.128935  30.683 -1447.584824 -1455.673415 -1463.970339 -1344.742374
131165  gdb_131166            C(=N)Nc1c(nn[nH]1)O       3.32888    1.315280    0.942780   5.2634   69.29 -0.2036 -0.0092  0.1943  1146.1747  0.103178 -466.184789 -466.176975 -466.176031 -466.217318  28.850 -1354.932493 -1362.470759 -1370.174687 -1257.976705
131166  gdb_131167               C(=N)Nc1c(nno1)O       3.35627    1.285050    0.929260   5.4163   68.12 -0.2145 -0.0353  0.1792  1151.4708  0.088711 -486.028333 -486.020114 -486.019170 -486.062146  28.916 -1269.025883 -1275.421455 -1282.532387 -1179.613381
131167  gdb_131168            C(=O)Nc1c(nn[nH]1)O       3.35366    1.315640    0.944940   4.4036   64.58 -0.2198 -0.0255  0.1942  1122.3176  0.090893 -486.083867 -486.076269 -486.075325 -486.116314  27.629 -1303.873968 -1310.659223 -1317.770155 -1213.604289
131168  gdb_131169           c1c(c([nH]n1)C2CC2)O       2.97804    1.309340    0.980290   1.4620   76.35 -0.1993  0.0232  0.2226  1193.8781  0.137377 -418.006674 -417.998295 -417.997351 -418.040500  30.967 -1688.976242 -1698.827505 -1708.310421 -1573.702211
131169  gdb_131170              OC1=C(NN=C1)C1CO1       3.06248    1.331990    0.986760   3.4865   68.76 -0.2147  0.0078  0.2225  1140.7786  0.113499 -453.927208 -453.919196 -453.918252 -453.960439  28.973 -1502.777378 -1511.081205 -1519.378129 -1400.244918
131170  gdb_131171           c1c(c([nH]n1)N2CC2)O       3.00666    1.396120    1.030450   4.1518   72.91 -0.2038  0.0189  0.2227  1129.3464  0.125821 -434.037830 -434.029906 -434.028962 -434.070837  29.723 -1559.922741 -1569.170341 -1578.060261 -1450.512154
131171  gdb_131172               OC1=C(NN=C1)OC=N       3.28412    1.454040    1.009030   5.1454   67.31 -0.2000 -0.0198  0.1802  1080.0854  0.102609 -470.010311 -470.002730 -470.001786 -470.043994  28.000 -1406.321088 -1414.006190 -1421.710118 -1310.449635
131172  gdb_131173            c1c(c([nH]n1)OC=O)O       3.28409    1.175170    0.907070   0.2936   61.80 -0.2327 -0.0246  0.2081  1183.5780  0.089045 -489.900270 -489.892188 -489.891244 -489.933889  28.372 -1349.540308 -1356.022476 -1363.133408 -1260.366259
131173  gdb_131174             C1CC1c2c(nn[nH]2)O       3.15087    1.283990    0.983470   3.5480   72.76 -0.2144 -0.0014  0.2130  1175.1122  0.125858 -434.052101 -434.044225 -434.043281 -434.085341  29.437 -1568.877922 -1578.155642 -1587.045562 -1459.613544
131174  gdb_131175              OC1=C(NN=N1)C1CN1       3.29527    1.390450    1.051740   1.9677   68.67 -0.2214 -0.0082  0.2131  1084.6295  0.115002 -450.092505 -450.084885 -450.083940 -450.125457  28.211 -1445.627624 -1454.176806 -1462.473103 -1342.559898
131175  gdb_131176              OC1=C(NN=N1)C1CO1       3.24171    1.314910    0.994510   2.8679   65.16 -0.2289 -0.0116  0.2173  1119.2883  0.102123 -469.974044 -469.966559 -469.965615 -470.006641  27.390 -1383.563219 -1391.308562 -1399.012490 -1287.010291
131176  gdb_131177             C1CN1c2c(nn[nH]2)O       3.23868    1.453190    1.088070   3.1875   68.35 -0.2211  0.0021  0.2232  1063.0737  0.114252 -450.084148 -450.076532 -450.075588 -450.117277  28.281 -1440.383531 -1448.935224 -1457.232148 -1337.426874
131177  gdb_131178             OC1=C(O)C(=N)C=NN1       2.38014    1.932070    1.066410   1.8988   71.41 -0.1934 -0.0311  0.1623  1027.3264  0.102781 -470.017985 -470.010417 -470.009473 -470.049723  29.284 -1411.136592 -1418.829852 -1426.533780 -1314.044634
131178  gdb_131179          C(=O)c1c(c([nH]n1)O)O       3.40131    1.237360    0.908620   5.0791   64.19 -0.2256 -0.0503  0.1754  1159.5088  0.088673 -489.893790 -489.885408 -489.884464 -489.926947  29.656 -1345.474050 -1351.767965 -1358.878897 -1256.010092
131179  gdb_131180               OC1=C(OC=N)C=NN1       3.36807    1.446550    1.011940   3.6787   66.65 -0.2034 -0.0104  0.1930  1075.9944  0.102879 -470.019606 -470.012282 -470.011338 -470.052365  27.369 -1412.153784 -1420.000156 -1427.704084 -1315.702513
131180  gdb_131181               OC1=C(OC=N)N=NN1       3.51485    1.149530    0.873150   2.7794   64.03 -0.2285 -0.0083  0.2202  1217.5194  0.089693 -486.042930 -486.034960 -486.034015 -486.076479  28.091 -1278.185632 -1284.737454 -1291.847758 -1188.607468
131181  gdb_131182               OC1=C(OC=N)ON=N1       3.62883    1.147730    0.873520   0.8327   63.50 -0.2366 -0.0509  0.1857  1202.8651  0.075601 -505.894994 -505.886902 -505.885957 -505.929179  27.799 -1197.625399 -1203.212112 -1209.729420 -1115.183894
131182  gdb_131183            c1c(c([nH]n1)O)OC=O       3.39935    1.128980    0.875950   2.6374   61.64 -0.2329 -0.0109  0.2219  1211.3270  0.089448 -489.906268 -489.898327 -489.897383 -489.939645  28.087 -1353.304107 -1359.874754 -1366.985686 -1263.978201
131183  gdb_131184            C(=O)Oc1c([nH]nn1)O       3.49656    1.144860    0.876430   4.5263   58.86 -0.2432 -0.0153  0.2278  1190.5820  0.077344 -505.944233 -505.936483 -505.935538 -505.977370  27.093 -1228.523315 -1234.324636 -1240.841944 -1145.424181
131184  gdb_131185               C(=O)Oc1c(nno1)O       3.58645    1.144120    0.882300   1.9669   57.14 -0.2537 -0.0598  0.1939  1173.1474  0.063410 -525.794711 -525.786900 -525.785956 -525.828344  26.640 -1146.967853 -1151.842343 -1157.767283 -1070.917527
131185  gdb_131186                C1CC1c2c(nno2)O       3.19700    1.308650    1.001880   3.0306   70.69 -0.2281 -0.0362  0.1919  1146.0119  0.112390 -453.909617 -453.901838 -453.900894 -453.942533  28.751 -1491.738868 -1500.188904 -1508.485828 -1389.008742
131186  gdb_131187                C1CN1c2c(nno2)O       3.08693    1.509070    1.058420   3.8597   67.02 -0.2166 -0.0299  0.1867  1060.8057  0.100433 -469.940018 -469.932292 -469.931348 -469.973024  27.994 -1362.211597 -1369.805711 -1377.509639 -1265.915321
131187  gdb_131188              OC1=C2C3CC3N2N=C1       3.34139    1.655490    1.250770   3.8369   71.95 -0.2111 -0.0024  0.2087   966.0050  0.114726 -416.745190 -416.738465 -416.737521 -416.776183  26.686 -1525.235298 -1534.347356 -1542.644280 -1421.554496
131188  gdb_131189              OC1=C2C3CC3N2N=N1       3.63920    1.594670    1.232900   3.6711   68.45 -0.2246 -0.0173  0.2074   959.5191  0.102827 -432.787216 -432.780723 -432.779779 -432.818102  25.590 -1403.002820 -1411.371280 -1419.075208 -1305.632248
131189  gdb_131190              C1C=Cc2c1n[nH]c2O       3.41958    1.578750    1.087330   2.4799   74.44 -0.1963  0.0051  0.2014  1035.9831  0.115269 -416.829585 -416.822452 -416.821508 -416.860850  27.959 -1578.193920 -1587.049955 -1595.346879 -1474.683801
131190  gdb_131191             c1c(c2n(n1)CC=C2)O       3.37681    1.639140    1.111170   3.6544   75.99 -0.1996 -0.0245  0.1750  1018.7414  0.115286 -416.825289 -416.818253 -416.817308 -416.856691  27.117 -1575.498141 -1584.415044 -1592.711341 -1472.073991
131191  gdb_131192                 C1C=Cc2n1nnc2O       3.58639    1.626720    1.127020   3.4359   71.92 -0.2122 -0.0363  0.1759   993.9941  0.103856 -432.870334 -432.863771 -432.862827 -432.901209  25.654 -1455.160113 -1463.484647 -1471.188575 -1357.782639
131192  gdb_131193             c1c(c2n(n1)C=CC2)O       3.35564    1.653630    1.115350   1.3567   75.44 -0.2014 -0.0124  0.1890  1015.1391  0.115236 -416.825634 -416.818706 -416.817762 -416.856823  27.135 -1575.714632 -1584.699306 -1592.996230 -1472.156822
131193  gdb_131194               C1C=Cn2c1c(nn2)O       3.57518    1.632790    1.128680   3.6372   70.97 -0.2205 -0.0330  0.1875   991.1543  0.103634 -432.868734 -432.862191 -432.861247 -432.899574  25.720 -1454.156099 -1462.493183 -1470.197111 -1356.756662
131194  gdb_131195             C1Cc2c(n[nH]c2O)C1       3.17802    1.508040    1.048440   2.7835   74.49 -0.2094  0.0373  0.2468  1103.3904  0.139331 -418.035671 -418.028087 -418.027143 -418.067545  29.367 -1707.172120 -1717.522253 -1727.005169 -1590.673192
131195  gdb_131196              c1c(c2n(n1)CCC2)O       3.15063    1.563130    1.071020   4.1408   75.18 -0.2025  0.0309  0.2334  1085.0733  0.139448 -418.032339 -418.024824 -418.023880 -418.064364  28.567 -1705.081260 -1715.474692 -1724.957608 -1588.677085
131196  gdb_131197                C1Cc2c(nnn2C1)O       3.33580    1.548790    1.084790   3.9398   71.18 -0.2179  0.0072  0.2251  1061.1084  0.128004 -434.077910 -434.070837 -434.069893 -434.109466  27.170 -1585.073301 -1594.854912 -1603.744832 -1474.752199
131197  gdb_131198             C1CNc2c1c([nH]n2)O       3.28497    1.530560    1.064830   3.0843   71.18 -0.1896  0.0493  0.2389  1068.9800  0.127807 -434.077057 -434.069411 -434.068467 -434.108970  29.157 -1584.538036 -1593.960084 -1602.850004 -1474.440955
131198  gdb_131199             C1COc2c1c([nH]n2)O       3.35102    1.538830    1.070930   4.3489   66.91 -0.2084  0.0426  0.2510  1047.5941  0.115194 -453.952735 -453.945177 -453.944233 -453.984841  28.076 -1518.795801 -1527.384516 -1535.681440 -1415.557393
131199  gdb_131200        [O-]C1=C2C[NH2+]CC2=NO1       3.26385    1.529300    1.074090  13.2123   71.95 -0.1642 -0.0195  0.1447  1048.5325  0.115955 -453.885937 -453.878999 -453.878055 -453.917504  26.575 -1476.879455 -1485.857226 -1494.154150 -1373.302819
131200  gdb_131201               C1CNc2c1n[nH]c2O       3.19952    1.557260    1.071720   2.2001   70.99 -0.1941  0.0348  0.2288  1066.6138  0.128023 -434.068669 -434.061231 -434.060286 -434.100358  28.800 -1579.274491 -1588.827060 -1597.716353 -1469.036847
131201  gdb_131202              c1c(c2n(n1)CCN2)O       3.16970    1.614660    1.093910   4.0832   71.52 -0.1972  0.0322  0.2294  1049.9185  0.128035 -434.066879 -434.059482 -434.058538 -434.098812  28.011 -1578.151250 -1587.729547 -1596.619467 -1468.066718
131202  gdb_131203              C1Cn2c(c(nn2)O)N1       3.38631    1.593040    1.105330   4.4228   68.08 -0.1966  0.0110  0.2076  1027.0883  0.116313 -450.110906 -450.103854 -450.102910 -450.142376  26.923 -1457.174417 -1466.080025 -1474.376949 -1353.176723
131203  gdb_131204        c1c2c(c([nH]1)O)[nH]nn2       3.57730    1.611440    1.114590   5.1891   67.67 -0.1923 -0.0189  0.1734   976.2783  0.091730 -448.910085 -448.903110 -448.902166 -448.941196  26.864 -1331.500052 -1338.676872 -1345.787804 -1240.648044
131204  gdb_131205               C1COc2c1n[nH]c2O       3.23496    1.583700    1.080860   1.6255   67.36 -0.1940  0.0314  0.2253  1043.7427  0.114938 -453.943298 -453.935726 -453.934782 -453.975349  28.279 -1512.873998 -1521.453929 -1529.750853 -1409.601077
131205  gdb_131206              c1c(c2n(n1)CCO2)O       3.20111    1.646320    1.106260   3.8584   67.74 -0.1969  0.0299  0.2268  1025.5698  0.115094 -453.940904 -453.933443 -453.932499 -453.973169  27.322 -1511.371742 -1520.021326 -1528.318250 -1408.233107
131206  gdb_131207                  C1COc2n1nnc2O       3.40458    1.622340    1.117880   3.9209   64.16 -0.2093  0.0030  0.2123  1003.8909  0.103452 -469.981847 -469.974855 -469.973911 -470.013444  26.043 -1388.459671 -1396.514377 -1404.218305 -1291.279235
131207  gdb_131208             C1Oc2c([nH]nc2O1)O       3.42300    1.611360    1.107100   3.1406   60.04 -0.2062  0.0321  0.2383   987.7964  0.090937 -489.857520 -489.850280 -489.849336 -489.889188  26.749 -1322.714298 -1329.724829 -1336.835761 -1232.315979
131208  gdb_131209             OC1=CC(=N)C(O)=NN1       3.24021    1.398850    0.978500   5.2636   71.20 -0.2037 -0.0246  0.1791  1105.8303  0.102485 -470.014421 -470.006721 -470.005776 -470.046366  29.770 -1408.900150 -1416.510579 -1424.213879 -1311.938086
131209  gdb_131210               OC1=CC(=N)NN=C1O       3.21909    1.421630    0.986130   4.1928   70.43 -0.1998 -0.0412  0.1587  1101.5878  0.102482 -470.022291 -470.014658 -470.013714 -470.054195  29.724 -1413.838645 -1421.491118 -1429.195046 -1316.850854
131210  gdb_131211             c1c(n[nH]c1O)C2CC2       4.43643    0.995390    0.868940   2.5528   75.49 -0.2120  0.0430  0.2550  1317.4332  0.137447 -418.014313 -418.006173 -418.005228 -418.047356  30.932 -1693.769783 -1703.771021 -1713.253310 -1578.004412
131211  gdb_131212              OC1=CC(=NN1)C1CN1       5.80072    0.940970    0.859100   3.8709   72.01 -0.2151  0.0265  0.2416  1304.2085  0.126614 -434.056138 -434.048188 -434.047244 -434.089127  29.692 -1571.411175 -1580.642460 -1589.532380 -1461.989293
131212  gdb_131213              OC1=CC(=NN1)C1CO1       5.75351    0.938090    0.849990   3.5140   68.15 -0.2233  0.0203  0.2435  1296.0722  0.113584 -453.933365 -453.925473 -453.924529 -453.966609  28.990 -1506.640951 -1515.020079 -1523.317003 -1404.116648
131213  gdb_131214             c1c([nH]nc1N2CC2)O       5.34204    1.008510    0.887650   2.4131   72.33 -0.2049  0.0461  0.2510  1266.2942  0.125696 -434.049824 -434.041806 -434.040862 -434.082723  30.019 -1567.449084 -1576.637698 -1585.527618 -1457.970726
131214  gdb_131215            c1c(c(n[nH]c1=O)O)O       3.25338    1.419480    0.988280   4.6742   64.58 -0.2270 -0.0505  0.1764  1077.8496  0.090749 -489.930846 -489.923540 -489.922596 -489.962484  28.232 -1368.727023 -1375.696138 -1382.807070 -1278.309879
131215  gdb_131216              C#CCc1cc([nH]n1)O       4.03303    0.967070    0.811400   2.7058   72.53 -0.2206  0.0332  0.2538  1343.0936  0.112380 -416.791952 -416.783441 -416.782497 -416.825800  31.438 -1554.578874 -1562.570201 -1570.867125 -1452.689610
131216  gdb_131217              c1c(n[nH]c1O)CC#N       4.12042    0.960890    0.814980   4.4162   67.76 -0.2341  0.0165  0.2507  1313.8776  0.102216 -432.900828 -432.892731 -432.891787 -432.934485  29.224 -1474.295372 -1481.657308 -1489.361236 -1378.663628
131217  gdb_131218              c1c(n[nH]c1O)CC=O       4.31546    0.879830    0.774800   3.6588   68.77 -0.2279 -0.0203  0.2076  1394.0314  0.112419 -453.972300 -453.963813 -453.962869 -454.006808  30.152 -1531.073014 -1539.078774 -1547.375698 -1429.341883
131218  gdb_131219              c1c([nH]nc1NC=N)O       3.93066    1.065670    0.838370   0.1849   71.83 -0.1984  0.0206  0.2190  1283.1554  0.114799 -450.146516 -450.138278 -450.137334 -450.179522  30.515 -1479.520012 -1487.681394 -1495.978318 -1376.486172
131219  gdb_131220          c1c2c(cn[nH]2)[nH]c1O       5.40829    1.253420    1.017580   3.4131   70.36 -0.1845  0.0284  0.2129  1068.3111  0.104288 -432.891224 -432.883998 -432.883054 -432.922533  27.884 -1468.268776 -1476.177272 -1483.881200 -1371.163641
131220  gdb_131221             c1c2c(cno2)[nH]c1O       5.42602    1.264960    1.025810   4.9127   67.27 -0.2005  0.0002  0.2007  1047.1295  0.091336 -452.742578 -452.735695 -452.734750 -452.773670  26.488 -1387.263012 -1394.498190 -1401.608495 -1296.759271
131221  gdb_131222          c1c2c([nH]c1O)nn[nH]2       5.46785    1.283500    1.039490   5.1926   67.00 -0.1985  0.0041  0.2026  1033.9292  0.092218 -448.928100 -448.921188 -448.920243 -448.959122  26.717 -1342.804627 -1350.020980 -1357.131285 -1251.896770
131222  gdb_131223             c1c2c([nH]c1O)nno2       5.39660    1.295760    1.044880   5.7936   64.74 -0.2145 -0.0296  0.1849  1015.1479  0.078480 -468.785342 -468.778421 -468.777476 -468.816432  26.291 -1265.493635 -1271.815788 -1278.333097 -1181.366014
131223  gdb_131224               c1c2cnoc2[nH]c1O       5.41474    1.267560    1.027120   4.3550   65.83 -0.1971  0.0079  0.2051  1047.1126  0.091081 -452.739940 -452.732999 -452.732055 -452.771077  26.668 -1385.607643 -1392.806426 -1399.917358 -1295.132140
131224  gdb_131225             OC1=CC2=C(N1)ON=N2       3.31326    1.275510    0.920960   4.9810   71.77 -0.1897 -0.0624  0.1273  1131.1190  0.077315 -468.823892 -468.816078 -468.815134 -468.856296  28.561 -1289.684107 -1295.445895 -1301.963831 -1206.381032
131225  gdb_131226            c1c2cn[nH]c2[nH]c1O       5.40122    1.252790    1.016930   3.5276   69.39 -0.1813  0.0384  0.2197  1069.5309  0.103553 -432.885702 -432.878053 -432.877108 -432.917938  28.327 -1464.803671 -1472.446731 -1480.150031 -1368.280237
131226  gdb_131227          c1c2c([nH]c1O)[nH]nn2       5.46530    1.277270    1.035310   5.5321   66.14 -0.1949  0.0109  0.2059  1037.3863  0.091480 -448.919228 -448.911952 -448.911008 -448.950850  27.222 -1337.237367 -1344.225307 -1351.336239 -1246.706016
131227  gdb_131228                c1cnn(c1O)C2CC2       3.06037    1.422550    1.052730   2.5548   75.74 -0.2149  0.0367  0.2516  1131.2073  0.137377 -418.007249 -417.999251 -417.998307 -418.040490  30.181 -1689.337059 -1699.427404 -1708.910320 -1573.695936
131228  gdb_131229                 C#CCn1c(ccn1)O       2.94951    1.313710    1.049650   2.8040   72.65 -0.2190  0.0274  0.2464  1132.9131  0.112412 -416.781864 -416.773450 -416.772506 -416.815786  30.682 -1548.248563 -1556.300759 -1564.597683 -1446.405735
131229  gdb_131230                 c1cnn(c1O)CC#N       2.97965    1.324580    1.054720   4.5457   67.90 -0.2338  0.0078  0.2415  1103.1370  0.102074 -432.887515 -432.879476 -432.878532 -432.921276  28.613 -1465.941345 -1473.339676 -1481.043604 -1370.374862
131230  gdb_131231                 c1cnn(c1O)CC=O       3.22325    1.148690    0.896240   4.5155   68.43 -0.2280 -0.0311  0.1969  1231.3640  0.112077 -453.963630 -453.955139 -453.954195 -453.998574  29.684 -1525.632511 -1533.635761 -1541.932685 -1424.174974
131231  gdb_131232                 C#CCn1cc(cn1)O       3.90713    1.015920    0.835580   0.6569   73.82 -0.2118  0.0178  0.2296  1309.9584  0.112331 -416.776297 -416.767885 -416.766941 -416.810186  30.715 -1544.755221 -1552.808671 -1561.105595 -1442.891685
131232  gdb_131233                 C#CCn1cc(nn1)O       4.27943    0.995070    0.850360   2.8929   69.93 -0.2303 -0.0064  0.2239  1284.2949  0.100716 -432.822316 -432.814277 -432.813333 -432.855815  29.351 -1425.028386 -1432.426717 -1440.130645 -1329.297495
131233  gdb_131234               c1c(cn(n1)CC#N)O       4.08687    0.975890    0.860270   3.4469   69.14 -0.2274 -0.0030  0.2244  1281.3856  0.101882 -432.880894 -432.872804 -432.871860 -432.915009  28.739 -1461.786608 -1469.152936 -1476.856864 -1366.442263
131234  gdb_131235                 c1c(nnn1CC#N)O       4.39298    0.981710    0.856790   2.6158   65.36 -0.2450 -0.0252  0.2199  1257.6848  0.090206 -448.925308 -448.917615 -448.916671 -448.958625  27.406 -1341.052621 -1347.778890 -1354.889822 -1251.584898
131235  gdb_131236               c1c(cn(n1)CC=O)O       4.69562    0.859690    0.781900   2.3076   69.39 -0.2203 -0.0383  0.1820  1394.6152  0.111958 -453.957069 -453.948583 -453.947639 -453.991803  29.779 -1521.515425 -1529.521812 -1537.818736 -1419.926110
131236  gdb_131237                 c1c(nnn1CC=O)O       4.97630    0.867210    0.786420   1.3611   65.65 -0.2387 -0.0508  0.1880  1365.5594  0.100316 -470.002236 -469.994147 -469.993202 -470.036344  28.418 -1401.253952 -1408.620281 -1416.323581 -1305.649191
131237  gdb_131238              c1c(cn(n1)C2CC2)O       4.31529    1.039200    0.897830   3.4833   76.45 -0.2057  0.0230  0.2286  1284.3115  0.136976 -417.998099 -417.990012 -417.989068 -418.031775  30.425 -1683.595352 -1693.629848 -1703.112764 -1568.227195
131238  gdb_131239                c1c(nnn1C2CC2)O       4.67725    1.035530    0.909590   3.3165   72.53 -0.2243 -0.0007  0.2236  1257.1581  0.125466 -434.045874 -434.038196 -434.037252 -434.078813  28.993 -1564.970423 -1574.372390 -1583.262310 -1455.517166
131239  gdb_131240             c1c([nH]c2n1cnn2)O       5.54763    1.315730    1.063500   6.9934   65.01 -0.2103  0.0258  0.2361  1017.2740  0.091613 -448.938073 -448.931084 -448.930139 -448.969313  26.547 -1349.062774 -1356.230809 -1363.341114 -1258.291714
131240  gdb_131241             c1c(nc2n1cn[nH]2)O       5.56415    1.323960    1.069480   0.8174   66.04 -0.2007  0.0061  0.2068  1012.9565  0.092863 -448.953136 -448.946566 -448.945622 -448.983838  25.728 -1358.514942 -1365.945903 -1373.056835 -1267.406283
131241  gdb_131242                c1c(nc2n1cno2)O       5.57474    1.337700    1.078820   2.7919   62.49 -0.2199 -0.0249  0.1950   992.7790  0.079878 -468.801998 -468.795745 -468.794800 -468.832532  24.354 -1275.945425 -1282.686754 -1289.204063 -1191.468909
131242  gdb_131243             c1c([nH]c2n1ncn2)O       5.49667    1.342280    1.078830   4.7366   64.91 -0.2111  0.0317  0.2428  1007.8783  0.092390 -448.950325 -448.943460 -448.942516 -448.981423  26.052 -1356.751014 -1363.996861 -1371.107793 -1265.890848
131243  gdb_131244             c1c(nc2n1nc[nH]2)O       5.48982    1.345430    1.080600   3.8038   66.14 -0.1942  0.0071  0.2012  1006.8363  0.092773 -448.951449 -448.944902 -448.943957 -448.982131  25.726 -1357.456334 -1364.901728 -1372.012033 -1266.335125
131244  gdb_131245                c1c(nc2n1nco2)O       5.56607    1.360520    1.093290   1.6274   62.09 -0.2108 -0.0200  0.1908   983.5231  0.080189 -468.815773 -468.809499 -468.808555 -468.846367  24.237 -1284.589362 -1291.317513 -1297.835449 -1200.150496
131245  gdb_131246             c1c([nH]c2n1nnn2)O       5.65150    1.333880    1.079170   7.5856   61.55 -0.2325  0.0004  0.2329   989.7822  0.079668 -464.963559 -464.956869 -464.955925 -464.994492  25.299 -1216.451297 -1222.917777 -1229.435713 -1131.864966
131246  gdb_131247                c1c(nc2n1nno2)O       5.62619    1.359610    1.095000   1.8338   60.45 -0.2333 -0.0649  0.1683   965.4469  0.067089 -484.819793 -484.813603 -484.812659 -484.850287  23.803 -1138.507776 -1144.399458 -1150.324398 -1060.383533
131247  gdb_131248               c1c(nnc(n1)C=O)O       5.45560    1.078050    0.900170   4.4056   67.29 -0.2559 -0.0908  0.1651  1164.8525  0.077833 -468.822471 -468.815400 -468.814456 -468.854470  25.573 -1288.792417 -1295.020444 -1301.538380 -1205.235201
131248  gdb_131249                 C#Cc1ncc(nn1)O       6.12004    1.071640    0.911960   1.5199   75.30 -0.2488 -0.0785  0.1703  1163.9736  0.077561 -431.645639 -431.638500 -431.637556 -431.677351  26.837 -1314.504598 -1320.690582 -1327.208518 -1231.023311
131249  gdb_131250               c1c(nnc(n1)C#N)O       6.10163    1.076160    0.914810   5.5710   68.27 -0.2727 -0.1009  0.1717  1134.9194  0.067200 -447.746614 -447.739846 -447.738902 -447.778110  24.771 -1229.263148 -1234.792757 -1240.717697 -1152.023693
131250  gdb_131251             c1c(n2cn[nH]c2n1)O       3.46926    1.743570    1.164260   2.1115   65.16 -0.2033 -0.0006  0.2026   944.6483  0.092161 -448.938952 -448.932020 -448.931076 -448.970257  25.969 -1349.614354 -1356.818158 -1363.929090 -1258.884083
131251  gdb_131252                c1c(n2cnoc2n1)O       3.51174    1.760800    1.172770   4.7967   61.27 -0.2153 -0.0266  0.1886   925.0066  0.079405 -468.788449 -468.781865 -468.780921 -468.819503  24.656 -1267.443306 -1273.976929 -1280.494865 -1183.293094
131252  gdb_131253              c1c(n(nn1)C2CC2)O       3.08143    1.425340    1.056640   4.3200   71.77 -0.2324  0.0106  0.2431  1111.6377  0.125282 -434.041707 -434.033837 -434.032893 -434.075127  29.187 -1562.355593 -1571.637079 -1580.526999 -1453.204167
131253  gdb_131254                 C#CCn1c(cnn1)O       3.06956    1.310700    1.049090   4.4590   68.85 -0.2371  0.0056  0.2427  1110.5174  0.100369 -432.816171 -432.807940 -432.806995 -432.849803  29.660 -1421.172343 -1428.450192 -1436.153493 -1325.524911
131254  gdb_131255               c1c(n(nn1)CC#N)O       3.12515    1.318810    1.050610   4.4849   64.24 -0.2521 -0.0130  0.2391  1082.0840  0.089937 -448.920219 -448.912356 -448.911412 -448.953622  27.650 -1337.859228 -1344.478821 -1351.589753 -1248.445471
131255  gdb_131256               c1c(n(nn1)CC=O)O       3.35479    1.173740    0.934280   3.7178   64.42 -0.2462 -0.0453  0.2009  1178.2718  0.099949 -469.997159 -469.988858 -469.987914 -470.031674  28.711 -1398.068089 -1405.301385 -1413.005313 -1302.718724
131256  gdb_131257          c1c(c2cn[nH]c2[nH]1)O       3.42312    1.611260    1.095770   2.5249   68.90 -0.1847  0.0274  0.2121  1003.7615  0.103616 -432.880216 -432.872563 -432.871619 -432.912217  28.453 -1461.361157 -1469.001707 -1476.705635 -1364.690258
131257  gdb_131258             c1c(c2cnoc2[nH]1)O       3.48093    1.608220    1.100010   2.1920   65.23 -0.2023 -0.0005  0.2018   986.8418  0.090888 -452.734618 -452.727444 -452.726500 -452.766225  26.938 -1382.268040 -1389.320614 -1396.431546 -1292.087467
131258  gdb_131259        c1c(c2c([nH]1)[nH]nn2)O       3.39356    1.680900    1.124120   4.7677   65.58 -0.1984 -0.0002  0.1982   968.8985  0.091390 -448.914457 -448.906967 -448.906022 -448.947121  27.383 -1334.243521 -1341.097175 -1348.207479 -1244.366035
131259  gdb_131260        c1c(c2c([nH]1)cn[nH]2)O       3.34660    1.655150    1.107470   3.6557   70.14 -0.1870  0.0146  0.2016   997.3757  0.103805 -432.882399 -432.874791 -432.873847 -432.914672  28.242 -1462.731009 -1470.399797 -1478.103725 -1366.230793
131260  gdb_131261           c1c(n2c([nH]1)ncn2)O       3.38994    1.836740    1.191280   5.3738   65.01 -0.2070  0.0219  0.2288   928.7290  0.092160 -448.945833 -448.938768 -448.937824 -448.977301  26.240 -1353.932244 -1361.052588 -1368.163520 -1263.304256
131261  gdb_131262             c1c(n2cnnc2[nH]1)O       3.41758    1.777630    1.169770   7.1432   65.01 -0.2028  0.0136  0.2164   939.6650  0.091602 -448.933455 -448.926443 -448.925499 -448.964716  26.529 -1346.164937 -1353.318540 -1360.429472 -1255.407056
131262  gdb_131263           c1c(n2c([nH]1)nnn2)O       3.43303    1.826410    1.192170   8.1299   61.57 -0.2243 -0.0097  0.2147   912.2930  0.079341 -464.957172 -464.950255 -464.949311 -464.988466  25.550 -1212.443397 -1218.767433 -1225.285369 -1128.083597
131263  gdb_131264           c1c(c(n[nH]1)C2CC2)O       2.95391    1.341710    0.989800   0.6109   75.37 -0.2070  0.0248  0.2318  1181.0124  0.137429 -418.008120 -417.999834 -417.998890 -418.042298  30.926 -1689.883620 -1699.793242 -1709.276158 -1574.830472
131264  gdb_131265                OC1=CNN=C1C1CO1       3.04557    1.341120    0.990180   4.4620   68.42 -0.2193  0.0099  0.2291  1142.6890  0.113501 -453.926633 -453.918668 -453.917724 -453.959904  29.154 -1502.416561 -1510.749880 -1519.046804 -1399.909201
131265  gdb_131266              C#CCc1c(c[nH]n1)O       3.35007    1.298970    0.981330   0.5863   72.62 -0.2102  0.0191  0.2293  1142.5599  0.112837 -416.789191 -416.780975 -416.780031 -416.822165  30.996 -1552.846322 -1561.022764 -1569.319688 -1450.408615
131266  gdb_131267            c1c(c(n[nH]1)CC#N)O       3.33944    1.320230    0.990200   3.5657   67.51 -0.2260  0.0029  0.2289  1110.6425  0.102425 -432.896285 -432.888375 -432.887431 -432.929210  28.986 -1471.444599 -1478.923879 -1486.627807 -1375.353518
131267  gdb_131268            c1c(c(n[nH]1)CC=O)O       3.15696    1.371830    1.002040   1.9839   68.08 -0.2075 -0.0427  0.1648  1116.4751  0.113250 -453.973012 -453.965152 -453.964208 -454.005804  29.137 -1531.519801 -1539.919009 -1548.215933 -1428.711864
131268  gdb_131269                 OC1=CNN=C1OC=N       3.37205    1.169850    0.873580   3.3156   67.68 -0.2166  0.0017  0.2183  1232.1947  0.101661 -470.007131 -469.998875 -469.997931 -470.040809  29.458 -1404.325609 -1411.587143 -1419.291071 -1308.451019
131269  gdb_131270            c1c(c(n[nH]1)OC=O)O       3.35042    1.165830    0.878480   4.1664   62.34 -0.2278 -0.0105  0.2173  1204.3097  0.089405 -489.908640 -489.900655 -489.899711 -489.941831  28.377 -1354.792559 -1361.335595 -1368.446527 -1265.349936
131270  gdb_131271              OC1=NC(=NN1)C1CN1       5.73184    0.983670    0.892660   3.3008   67.52 -0.2272  0.0152  0.2424  1250.8863  0.115623 -450.127842 -450.120295 -450.119350 -450.160487  28.045 -1467.801909 -1476.396900 -1484.693197 -1364.541538
131271  gdb_131272             C1CN1c2nc([nH]n2)O       5.10140    1.077970    0.927740   1.9017   67.99 -0.2138  0.0363  0.2501  1205.9247  0.114877 -450.122785 -450.115197 -450.114252 -450.155355  28.246 -1464.628596 -1473.197859 -1481.494156 -1361.321162
131272  gdb_131273            C(=N)Nc1nc([nH]n1)O       5.92548    0.956450    0.823520   2.8700   67.68 -0.2108  0.0157  0.2265  1295.6897  0.103432 -466.211965 -466.204003 -466.203059 -466.245003  28.997 -1371.985678 -1379.431072 -1387.135000 -1275.349292
131273  gdb_131274               OC1=NC(OC=N)=NN1       7.19262    0.874160    0.781950   4.3549   63.11 -0.2410  0.0006  0.2416  1342.6647  0.090641 -486.085078 -486.077284 -486.076340 -486.118201  27.665 -1304.633882 -1311.296145 -1318.407077 -1214.788398
131274  gdb_131275        c1c2c([nH]n1)nc([nH]2)O       5.53351    1.304340    1.055540   2.6762   65.54 -0.2027  0.0190  0.2217  1023.1915  0.093686 -448.958651 -448.952039 -448.951095 -448.989408  25.810 -1361.975654 -1369.380260 -1376.491192 -1270.901508
131275  gdb_131276        c12c([nH]nn1)nc([nH]2)O       5.60261    1.332320    1.076360   3.7994   62.08 -0.2176 -0.0062  0.2114   990.8957  0.081460 -464.992281 -464.985912 -464.984968 -465.022863  24.719 -1234.474610 -1241.142521 -1247.660457 -1149.668024
131276  gdb_131277        c1c2c([nH]c(n2)O)[nH]n1       5.53018    1.298250    1.051420   4.1161   65.08 -0.2015  0.0284  0.2299  1026.6616  0.093006 -448.950391 -448.943477 -448.942533 -448.981517  26.329 -1356.792430 -1364.007528 -1371.118460 -1265.949834
131277  gdb_131278        c12c(nc([nH]1)O)nn[nH]2       5.59086    1.328330    1.073320   6.4198   61.82 -0.2153  0.0003  0.2156   993.5937  0.080713 -464.983526 -464.976882 -464.975938 -465.014403  25.310 -1228.980769 -1235.476115 -1241.994051 -1144.359298
131278  gdb_131279               c1c(nnc(n1)O)C=O       5.50464    1.078990    0.902160   2.5816   67.03 -0.2579 -0.0933  0.1646  1159.9142  0.078381 -468.831199 -468.824231 -468.823286 -468.863017  25.299 -1294.269315 -1300.561976 -1307.079284 -1210.598520
131279  gdb_131280                 C#Cc1cnc(nn1)O       6.12791    1.067810    0.909350   3.6660   75.08 -0.2450 -0.0817  0.1633  1165.4772  0.077793 -431.649992 -431.642869 -431.641925 -431.681733  26.727 -1317.236145 -1323.432169 -1329.950105 -1233.773055
131280  gdb_131281               c1c(nnc(n1)O)C#N       6.10240    1.072620    0.912270   4.9865   68.19 -0.2679 -0.1039  0.1641  1135.9616  0.067438 -447.750947 -447.744189 -447.743245 -447.782497  24.637 -1231.982145 -1237.518029 -1243.442969 -1154.776575
131281  gdb_131282              c1nc(n(n1)C2CC2)O       3.22215    1.400820    1.058860   2.1348   70.92 -0.2339  0.0246  0.2585  1109.5133  0.126564 -434.078741 -434.071147 -434.070203 -434.111583  28.472 -1585.594761 -1595.049439 -1603.939359 -1476.080636
131282  gdb_131283                 C#CCn1c(ncn1)O       3.03727    1.299610    1.047180   2.1633   67.95 -0.2433  0.0162  0.2596  1116.8837  0.101623 -432.852618 -432.844603 -432.843659 -432.886313  28.947 -1444.043164 -1451.456555 -1459.160483 -1348.435265
131283  gdb_131284               c1nc(n(n1)CC#N)O       3.06389    1.304620    1.046050   3.7280   63.30 -0.2594 -0.0033  0.2560  1091.2885  0.091204 -448.956813 -448.949158 -448.948214 -448.990333  26.938 -1360.822292 -1367.572407 -1374.683339 -1271.481954
131284  gdb_131285               c1nc(n(n1)CC=O)O       3.39922    1.130900    0.896340   2.7060   63.70 -0.2500 -0.0409  0.2090  1212.4725  0.101213 -470.033918 -470.025817 -470.024873 -470.068431  28.013 -1421.134693 -1428.493491 -1436.197419 -1325.784072
131285  gdb_131286                c1cn(nc1O)C2CC2       4.56862    1.063870    0.904920   2.2985   75.46 -0.2137  0.0247  0.2384  1265.3032  0.137709 -418.012454 -418.004677 -418.003733 -418.045345  29.797 -1692.603244 -1702.832268 -1712.315184 -1576.742492
131286  gdb_131287                c1nc(nn1C2CC2)O       4.96847    1.055550    0.915640   3.1362   70.70 -0.2311  0.0093  0.2405  1240.5589  0.126541 -434.077163 -434.069603 -434.068659 -434.109915  28.412 -1584.604552 -1594.080565 -1602.970485 -1475.033951
131287  gdb_131288             OC1=NN(C=O)C(=N)N1       2.66254    1.489110    0.955000   5.8826   64.67 -0.2216 -0.0181  0.2035  1115.5886  0.090082 -486.095549 -486.087782 -486.086838 -486.128022  28.476 -1311.204528 -1317.883734 -1324.994666 -1220.951164
131288  gdb_131289             OC1=NN(C=O)C(=N)O1       2.76731    1.481010    0.964710   5.7343   60.83 -0.2421 -0.0301  0.2120  1094.2055  0.077264 -505.965366 -505.957794 -505.956850 -505.997757  27.229 -1241.784463 -1247.697480 -1254.215416 -1158.217207
131289  gdb_131290            C(=O)n1c(=O)oc(n1)O       2.80522    1.479850    0.968780   3.9519   55.65 -0.2655 -0.0452  0.2203  1074.1431  0.065480 -525.871829 -525.864525 -525.863580 -525.904006  25.894 -1195.360092 -1200.552729 -1206.477041 -1118.396113
131290  gdb_131291             C(=O)n1c(nc(n1)O)O       2.71154    1.482790    0.958590   5.6794   59.89 -0.2495 -0.0458  0.2037  1096.6715  0.078378 -505.985569 -505.978154 -505.977210 -506.017665  27.015 -1254.462027 -1260.473563 -1266.991499 -1170.709656
131291  gdb_131292             C(=O)n1nc(c(n1)O)O       3.62303    1.214500    0.909590   2.9080   63.28 -0.2470 -0.0550  0.1920  1149.2823  0.077976 -505.957660 -505.950220 -505.949276 -505.989756  27.217 -1236.948878 -1242.944727 -1249.462663 -1153.196507
131292  gdb_131293                 C#CCn1ccc(n1)O       5.96059    0.915100    0.805000   2.0906   73.75 -0.2173  0.0230  0.2403  1339.4217  0.112699 -416.788024 -416.779793 -416.778849 -416.821684  30.353 -1552.114019 -1560.281048 -1568.577972 -1450.106783
131293  gdb_131294                 C#CCn1cnc(n1)O       6.36715    0.928870    0.814700   2.9905   68.93 -0.2354  0.0092  0.2446  1306.3232  0.101530 -432.852773 -432.844755 -432.843811 -432.886426  28.946 -1444.140427 -1451.551936 -1459.255864 -1348.506173
131294  gdb_131295                 C#CCn1ncc(n1)O       3.99265    1.017950    0.913700   1.3214   69.91 -0.2362 -0.0066  0.2296  1247.1777  0.101176 -432.827965 -432.819929 -432.818985 -432.861621  29.171 -1428.573184 -1435.973398 -1443.677326 -1332.940813
131295  gdb_131296                 C#CCn1nc(nn1)O       4.27286    1.020620    0.909780   1.2703   65.82 -0.2631 -0.0297  0.2334  1227.4786  0.089304 -448.869713 -448.861903 -448.860959 -448.903020  28.002 -1306.166259 -1312.819109 -1319.930041 -1216.692260
131296  gdb_131297                 c1cn(nc1O)CC#N       3.95828    0.997780    0.908480   3.3999   68.91 -0.2348 -0.0023  0.2325  1246.6327  0.102362 -432.892299 -432.884468 -432.883524 -432.925842  28.333 -1468.943348 -1476.472201 -1484.176129 -1373.240068
131297  gdb_131298                 c1nc(nn1CC#N)O       4.26341    0.992800    0.906450   4.0229   64.34 -0.2524 -0.0165  0.2358  1227.8384  0.091113 -448.954843 -448.947234 -448.946289 -448.988164  26.968 -1359.586100 -1366.365079 -1373.475384 -1270.120887
131298  gdb_131299               c1c(nn(n1)CC#N)O       4.02746    1.022590    0.917670   3.2321   65.23 -0.2519 -0.0249  0.2270  1216.4507  0.090788 -448.932250 -448.924587 -448.923643 -448.965664  27.145 -1345.408789 -1352.153883 -1359.264815 -1256.001934
131299  gdb_131300               C(C#N)n1nc(nn1)O       4.34943    1.018460    0.910310   3.0170   61.22 -0.2785 -0.0486  0.2299  1200.7243  0.078818 -464.971968 -464.964515 -464.963570 -465.005066  26.042 -1221.728020 -1227.715711 -1234.233019 -1138.500246
131300  gdb_131301                 c1cn(nc1O)CC=O       4.21682    0.921590    0.797990   1.9883   69.18 -0.2252 -0.0373  0.1879  1358.4819  0.112361 -453.968723 -453.960436 -453.959492 -454.003540  29.388 -1528.828415 -1536.959676 -1545.256600 -1427.291183
131301  gdb_131302                 c1nc(nn1CC=O)O       4.73465    0.899870    0.797980   2.6639   64.60 -0.2426 -0.0448  0.1978  1343.3303  0.101101 -470.032607 -470.024513 -470.023568 -470.067584  28.038 -1420.312028 -1427.675219 -1435.378519 -1325.252572
131302  gdb_131303               c1c(nn(n1)CC=O)O       4.41422    0.923960    0.808540   1.4797   65.60 -0.2409 -0.0415  0.1994  1331.9358  0.100784 -470.009312 -470.001203 -470.000259 -470.043832  28.199 -1405.694206 -1413.047984 -1420.751912 -1310.347979
131303  gdb_131304               C(C=O)n1nc(nn1)O       4.86903    0.912560    0.809270   1.1827   61.58 -0.2660 -0.0515  0.2144  1313.9502  0.088882 -486.050593 -486.042702 -486.041758 -486.084674  27.087 -1282.994234 -1289.595628 -1296.706560 -1193.749904
131304  gdb_131305              c1c(nn(n1)C2CC2)O       5.54119    1.008530    0.915510   1.5431   73.09 -0.2219  0.0000  0.2219  1254.4436  0.126043 -434.053811 -434.046157 -434.045212 -434.087198  28.708 -1569.950962 -1579.367989 -1588.257282 -1460.778829
131305  gdb_131306                C1CC1n2nc(nn2)O       5.89286    1.015220    0.930160   1.7941   68.65 -0.2493 -0.0238  0.2255  1225.2913  0.114145 -450.096028 -450.088558 -450.087613 -450.129754  27.543 -1447.838338 -1456.481647 -1464.777943 -1345.256304
131306  gdb_131307              OC1=NN2C3CC3C2=C1       4.98083    1.312420    1.186680   2.4044   71.87 -0.2195 -0.0023  0.2172  1015.6059  0.115043 -416.759291 -416.752790 -416.751846 -416.790010  26.333 -1534.083802 -1543.336423 -1551.633347 -1430.231063
131307  gdb_131308              OC1=NN2C3CC3C2=N1       5.09307    1.358010    1.231890   3.5958   66.74 -0.2340 -0.0198  0.2142   974.7366  0.103575 -432.819737 -432.813411 -432.812467 -432.850357  25.127 -1423.410040 -1431.883294 -1439.587222 -1325.872551
131308  gdb_131309               c1c2n(nc1O)C=CC2       5.13307    1.291220    1.038300   2.1573   75.37 -0.1991 -0.0114  0.1877  1079.6032  0.115436 -416.838163 -416.831430 -416.830486 -416.869110  26.921 -1583.576692 -1592.683730 -1600.980654 -1479.867025
131309  gdb_131310               C1C=Cn2c1nc(n2)O       5.25642    1.334730    1.071480   3.4458   69.67 -0.2166 -0.0258  0.1908  1038.8813  0.104003 -432.900514 -432.893984 -432.893040 -432.931322  25.671 -1474.098335 -1482.443577 -1490.147505 -1376.678817
131310  gdb_131311           c1cn2c(n1)[nH]c(n2)O       5.49118    1.368240    1.095320   3.2120   64.91 -0.2081  0.0317  0.2397   998.4894  0.092789 -448.953964 -448.947407 -448.946462 -448.984710  25.605 -1359.034519 -1366.473639 -1373.583943 -1267.953471
131311  gdb_131312           c1cn2c([nH]1)nc(n2)O       5.48861    1.372840    1.098160   4.7152   65.22 -0.2131  0.0204  0.2336   996.7653  0.093122 -448.961518 -448.955051 -448.954106 -448.992141  25.463 -1363.774722 -1371.270317 -1378.380622 -1272.616490
131312  gdb_131313                c1coc2n1nc(n2)O       5.56248    1.388890    1.111390   2.9078   61.25 -0.2293 -0.0059  0.2234   973.2461  0.080665 -468.824227 -468.818107 -468.817163 -468.854681  23.817 -1289.894323 -1296.719111 -1303.237047 -1205.367605
131313  gdb_131314             c1nnc2n1nc([nH]2)O       5.66081    1.361760    1.097700   5.8091   60.85 -0.2383  0.0115  0.2498   977.8832  0.080851 -464.985299 -464.978938 -464.977994 -465.015937  24.480 -1230.093343 -1236.766273 -1243.284209 -1145.321897
131314  gdb_131315             c1n[nH]c2n1nc(n2)O       5.68914    1.370000    1.104120   2.4663   61.39 -0.2404 -0.0054  0.2350   973.7826  0.081815 -464.999443 -464.993256 -464.992312 -465.029902  23.917 -1238.968830 -1245.750947 -1252.268883 -1154.085060
131315  gdb_131316                c1noc2n1nc(n2)O       5.69218    1.383360    1.112890   0.6316   58.07 -0.2582 -0.0382  0.2200   954.4922  0.068631 -484.846152 -484.840216 -484.839272 -484.876506  22.707 -1155.048286 -1161.099355 -1167.024295 -1076.836192
131316  gdb_131317               c1c2n(nc1O)CC=C2       5.13130    1.293270    1.039660   2.5864   75.41 -0.2062 -0.0266  0.1796  1077.2334  0.115716 -416.839086 -416.832343 -416.831399 -416.870124  26.729 -1584.155883 -1593.256646 -1601.553570 -1480.503319
131317  gdb_131318               C1C=Cc2n1nc(n2)O       5.25071    1.337220    1.072960   3.6438   70.08 -0.2182 -0.0408  0.1774  1036.9968  0.104442 -432.902584 -432.896078 -432.895134 -432.933444  25.383 -1475.397278 -1483.757581 -1491.461509 -1378.010392
131318  gdb_131319                c1c2n(nc1O)CCC2       4.65897    1.234670    0.998150   2.8276   75.50 -0.2069  0.0348  0.2417  1152.8421  0.139877 -418.046773 -418.039548 -418.038604 -418.078431  28.187 -1714.138725 -1724.714134 -1734.197050 -1597.504255
131319  gdb_131320                C1Cc2nc(nn2C1)O       4.74904    1.275030    1.027580   3.8475   70.57 -0.2223  0.0218  0.2441  1112.6867  0.128606 -434.111499 -434.104467 -434.103522 -434.143078  26.900 -1606.150701 -1615.958039 -1624.847332 -1495.844032
131320  gdb_131321                c1c(nn2c1NCC2)O       4.83707    1.258860    1.017590   3.3451   72.16 -0.1945  0.0453  0.2397  1114.2544  0.128470 -434.084889 -434.077824 -434.076880 -434.116283  27.735 -1589.452687 -1599.239317 -1608.129237 -1479.029928
131321  gdb_131322              C1Cn2c(nc(n2)O)N1       4.93317    1.303720    1.050290   4.4789   67.09 -0.2055  0.0364  0.2419  1072.9981  0.117215 -450.151783 -450.144898 -450.143954 -450.183081  26.476 -1482.825102 -1491.835504 -1500.132428 -1378.719477
131322  gdb_131323                c1c(nn2c1OCC2)O       4.88578    1.275310    1.028640   2.9750   67.91 -0.2074  0.0383  0.2456  1088.7016  0.115762 -453.959035 -453.952064 -453.951120 -453.990529  26.726 -1522.749107 -1531.706171 -1540.003095 -1419.126664
131323  gdb_131324                C1COc2n1nc(n2)O       4.97468    1.322230    1.061790   3.7310   62.88 -0.2196  0.0289  0.2485  1048.3376  0.104537 -470.024527 -470.017723 -470.016778 -470.055989  25.412 -1415.241755 -1423.414433 -1431.117733 -1317.976605
131324  gdb_131325             c1nc2[nH]c(nn2n1)O       5.61411    1.393250    1.116240   4.4218   60.64 -0.2386  0.0174  0.2560   967.3133  0.081516 -464.996306 -464.990025 -464.989081 -465.026879  24.062 -1237.000334 -1243.723466 -1250.241401 -1152.188100
131325  gdb_131326             c1[nH]c2nc(nn2n1)O       5.61333    1.395960    1.117950   5.7606   61.42 -0.2282 -0.0047  0.2235   966.6625  0.081640 -464.996557 -464.990367 -464.989423 -465.027014  23.978 -1237.157839 -1243.938074 -1250.456010 -1152.272814
131326  gdb_131327              c1nn2c(o1)nc(n2)O       5.69527    1.410610    1.130580   3.1438   57.58 -0.2450 -0.0333  0.2117   944.0450  0.068939 -484.858500 -484.852553 -484.851609 -484.888883  22.595 -1162.796767 -1168.840934 -1174.765874 -1084.602871
131327  gdb_131328             c12[nH]c(nn1nnn2)O       5.76511    1.384470    1.116380   7.1095   57.31 -0.2684 -0.0124  0.2560   949.7681  0.068665 -481.007527 -481.001368 -481.000423 -481.038018  23.385 -1095.437441 -1101.347948 -1107.272261 -1016.951126
131328  gdb_131329              c1(nc2n(n1)nno2)O       5.71044    1.409990    1.130780   1.9273   55.96 -0.2723 -0.0797  0.1927   927.3871  0.055615 -500.861989 -500.856049 -500.855105 -500.892342  22.379 -1016.381975 -1021.541354 -1026.873298  -944.546627
131329  gdb_131330               C(=O)n1c(nnc1O)O       2.59444    1.810760    1.066450   4.5395   57.66 -0.2422 -0.0683  0.1739   997.1817  0.078027 -505.975290 -505.967993 -505.967049 -506.007136  26.821 -1248.011862 -1254.097444 -1260.615380 -1164.102614
131330  gdb_131331             c1cn2c([nH]1)nnc2O       3.60224    1.743270    1.174760   4.7057   64.70 -0.1983  0.0106  0.2089   939.2047  0.092225 -448.943205 -448.936451 -448.935507 -448.974150  26.115 -1352.283150 -1359.598650 -1366.709582 -1261.326975
131331  gdb_131332             c1[nH]c2nnc(n2n1)O       3.61341    1.792070    1.197950   4.0290   60.94 -0.2185 -0.0128  0.2058   910.3990  0.080913 -464.978500 -464.972108 -464.971164 -465.009157  24.529 -1225.826909 -1232.480387 -1238.998323 -1141.067386
131332  gdb_131333             c1n[nH]c2n1c(nn2)O       3.67510    1.739280    1.180570   2.7842   60.77 -0.2160 -0.0177  0.1983   918.4779  0.080635 -464.978214 -464.971649 -464.970705 -465.009101  24.799 -1225.647441 -1232.192360 -1238.710296 -1141.032245
131333  gdb_131334             c12[nH]nnn1c(nn2)O       3.67429    1.785800    1.201730   1.2287   57.84 -0.2365 -0.0540  0.1825   892.2946  0.068224 -480.989613 -480.983306 -480.982362 -481.020245  23.787 -1084.196245 -1090.013881 -1095.938821 -1005.798408
131334  gdb_131335                c1coc2n1c(nn2)O       3.68708    1.744630    1.184270   5.0936   60.48 -0.2253 -0.0116  0.2137   919.3804  0.080058 -468.807328 -468.801086 -468.800142 -468.837897  24.213 -1279.290048 -1286.038280 -1292.556216 -1194.835494
131335  gdb_131336                c1nn2c(nnc2o1)O       3.69617    1.791910    1.206830   3.1822   56.90 -0.2432 -0.0379  0.2052   891.4097  0.068393 -484.841830 -484.835767 -484.834823 -484.872329  22.966 -1152.336192 -1158.307568 -1164.232508 -1074.215087
131336  gdb_131337                c1noc2n1c(nn2)O       3.72091    1.739860    1.185520   4.8143   57.00 -0.2453 -0.0463  0.1990   902.5151  0.067829 -484.825785 -484.819661 -484.818717 -484.856326  23.274 -1142.267810 -1148.200908 -1154.125848 -1064.173060
131337  gdb_131338                c1(nnc2n1nno2)O       3.69884    1.791430    1.206900   2.7214   54.37 -0.2619 -0.0883  0.1736   876.5357  0.054972 -500.839248 -500.833158 -500.832214 -500.869784  22.775 -1002.111793 -1007.177045 -1012.508989  -930.391279
131338  gdb_131339             c1c([nH]nc1O)C2CC2       5.65609    0.928030    0.851020   2.6707   76.25 -0.2126  0.0260  0.2385  1342.6501  0.137889 -418.018750 -418.010722 -418.009778 -418.051791  30.629 -1696.554040 -1706.625560 -1716.108476 -1580.787415
131339  gdb_131340              OC1=NNC(=C1)C1CN1       4.60217    0.989800    0.865470   1.2133   72.76 -0.2206  0.0146  0.2352  1294.3462  0.126766 -434.058725 -434.050868 -434.049923 -434.091923  29.507 -1573.034541 -1582.324184 -1591.213477 -1463.743809
131340  gdb_131341              OC1=NNC(=C1)C1CO1       5.88412    0.949500    0.863540   1.9004   68.78 -0.2213  0.0108  0.2322  1278.0429  0.114158 -453.941341 -453.933734 -453.932790 -453.973821  28.521 -1511.645963 -1520.203931 -1528.500855 -1408.642243
131341  gdb_131342             c1c([nH]nc1O)N2CC2       4.92478    1.027710    0.889840   2.7829   72.63 -0.2052  0.0348  0.2400  1262.1433  0.126007 -434.053470 -434.045558 -434.044614 -434.086450  29.740 -1569.736981 -1578.992112 -1587.882032 -1460.309452
131342  gdb_131343             OC1=NNC(=N)C(=N)N1       3.15266    1.468950    1.002050   4.7016   70.48 -0.2058 -0.0247  0.1811  1086.2886  0.102934 -466.189334 -466.181482 -466.180538 -466.222217  29.640 -1357.784521 -1365.298942 -1373.002870 -1261.050872
131343  gdb_131344               OC1=NNC(=N)NC1=N       3.22187    1.474260    1.011440   3.8344   70.68 -0.2223 -0.0430  0.1793  1080.0204  0.103438 -466.203745 -466.195894 -466.194950 -466.236855  29.509 -1366.827554 -1374.342601 -1382.046529 -1270.236348
131344  gdb_131345             C1CC1c2[nH]nc(n2)O       4.23421    1.075160    0.919420   3.6539   71.74 -0.2241  0.0157  0.2397  1244.4932  0.126874 -434.088676 -434.080997 -434.080053 -434.121399  29.004 -1591.829063 -1601.230403 -1610.120323 -1482.240264
131345  gdb_131346              OC1=NNC(=N1)C1CN1       4.28607    1.090080    0.926480   2.1425   68.34 -0.2311  0.0011  0.2322  1209.8467  0.115790 -450.127905 -450.120397 -450.119452 -450.160489  27.924 -1467.841442 -1476.460906 -1484.757203 -1364.542793
131346  gdb_131347             C1CN1c2[nH]nc(n2)O       4.39245    1.124000    0.961580   3.3484   67.89 -0.2288  0.0145  0.2433  1181.4969  0.115013 -450.122771 -450.115219 -450.114275 -450.156212  27.998 -1464.619811 -1473.211664 -1481.508588 -1361.858937
131347  gdb_131348             OC1=NNC(=O)C(=N)N1       3.23097    1.472330    1.011430   3.9477   64.61 -0.2266 -0.0387  0.1880  1059.2281  0.091999 -486.107314 -486.100006 -486.099061 -486.139155  27.820 -1318.587172 -1325.554404 -1332.664709 -1227.937222
131348  gdb_131349          c1(c(n[nH]c(=O)n1)O)O       3.22524    1.495530    1.021750   3.6028   60.79 -0.2403 -0.0680  0.1722  1036.1290  0.079210 -505.989185 -505.982106 -505.981161 -506.020851  26.837 -1256.731100 -1262.953479 -1269.470787 -1172.708899
131349  gdb_131350               OC1=NNC(=O)NC1=N       3.24358    1.473320    1.013130   3.3159   64.90 -0.2401 -0.0504  0.1897  1057.5416  0.091926 -486.113597 -486.106241 -486.105297 -486.145571  27.900 -1322.529811 -1329.466923 -1336.577855 -1231.963319
131350  gdb_131351              C#CCc1cc(n[nH]1)O       5.92761    0.904550    0.788570   2.1800   72.95 -0.2188  0.0274  0.2461  1357.1285  0.112828 -416.797619 -416.789270 -416.788326 -416.831649  30.948 -1558.134967 -1566.227951 -1574.524875 -1456.359910
131351  gdb_131352              C#CCc1[nH]nc(n1)O       6.10227    0.931420    0.812090   3.2299   68.26 -0.2340  0.0118  0.2458  1309.9901  0.101627 -432.864404 -432.856360 -432.855416 -432.897719  29.493 -1451.438985 -1458.834178 -1466.538106 -1355.592632
131352  gdb_131353              c1c([nH]nc1O)CC#N       5.99781    0.906600    0.791390   2.2481   68.07 -0.2320  0.0097  0.2417  1325.2909  0.102449 -432.903518 -432.895511 -432.894567 -432.937696  28.903 -1475.983372 -1483.401783 -1491.105711 -1380.678560
131353  gdb_131354            C(C#N)c1[nH]nc(n1)O       6.16387    0.932880    0.814310   2.9729   63.50 -0.2480 -0.0063  0.2418  1279.4808  0.091192 -448.969162 -448.961453 -448.960509 -449.002433  27.484 -1368.571401 -1375.287630 -1382.398562 -1279.074813
131354  gdb_131355              c1c([nH]nc1O)CC=O       5.33265    0.847320    0.781860   1.1492   69.63 -0.2272 -0.0366  0.1905  1389.5743  0.112760 -453.975846 -453.967456 -453.966512 -454.010649  29.857 -1533.298161 -1541.364789 -1549.661713 -1431.752145
131355  gdb_131356            C(C=O)c1[nH]nc(n1)O       4.71366    0.875170    0.801870   1.8941   64.73 -0.2401 -0.0417  0.1984  1354.6885  0.101466 -470.041456 -470.033345 -470.032401 -470.075918  28.472 -1425.864855 -1433.217378 -1440.921306 -1330.482232
131356  gdb_131357            C(=N)Nc1[nH]nc(n1)O       5.72409    1.013320    0.860910   5.4926   67.50 -0.2152 -0.0119  0.2033  1242.8610  0.104215 -466.223583 -466.215999 -466.215055 -466.255775  28.340 -1379.276077 -1386.958670 -1394.662598 -1282.108819
131357  gdb_131358              c1c([nH]nc1O)NC=O       4.00871    1.057870    0.836990   4.8242   67.77 -0.2170 -0.0102  0.2068  1262.2615  0.102068 -470.045191 -470.036961 -470.036017 -470.078589  29.570 -1428.208601 -1435.486451 -1443.190379 -1332.158309
131358  gdb_131359              C#Cc1c([nH]nc1O)O       2.11801    1.865660    0.991920   1.7457   69.47 -0.2151  0.0177  0.2329  1085.1239  0.089015 -452.737297 -452.729108 -452.728164 -452.769777  30.808 -1383.949137 -1390.364789 -1397.475721 -1294.316379
131359  gdb_131360               OC1=NNC(OC=N)=C1       5.49439    0.877550    0.764420   1.5290   67.81 -0.2262 -0.0053  0.2209  1382.4063  0.101731 -470.014144 -470.006084 -470.005140 -470.047438  29.176 -1408.726330 -1416.110855 -1423.814783 -1312.610776
131360  gdb_131361              c1c([nH]nc1O)OC=O       5.58317    0.866250    0.763980   1.8181   62.57 -0.2359 -0.0236  0.2122  1358.6725  0.089374 -489.915419 -489.907540 -489.906596 -489.948551  28.187 -1359.046442 -1365.655994 -1372.766926 -1269.566796
131361  gdb_131362              C1C=Cc2c1[nH]nc2O       3.43639    1.574250    1.086910   2.3888   73.75 -0.1993 -0.0004  0.1989  1037.2921  0.115777 -416.832199 -416.825295 -416.824350 -416.863227  27.535 -1579.834229 -1588.833963 -1597.130259 -1476.175389
131362  gdb_131363          c1c[nH]c2c1c(n[nH]2)O       3.55639    1.611270    1.109620   3.4701   69.37 -0.1936  0.0337  0.2273   998.1335  0.104529 -432.891054 -432.884092 -432.883148 -432.922042  27.564 -1468.162100 -1476.236258 -1483.940186 -1370.855534
131363  gdb_131364             c1coc2c1c(n[nH]2)O       3.65146    1.613060    1.118820   1.2022   64.89 -0.2091  0.0172  0.2263   976.7081  0.091885 -452.759488 -452.752622 -452.751677 -452.790823  26.149 -1397.874189 -1405.120035 -1412.230340 -1307.522933
131364  gdb_131365          c1c2c([nH]n1)[nH]nc2O       3.64315    1.604370    1.114310   2.8229   64.99 -0.2155  0.0104  0.2259   976.4190  0.093200 -448.929399 -448.922607 -448.921663 -448.960354  26.205 -1343.619761 -1350.911415 -1358.022347 -1252.669861
131365  gdb_131366            C1C=Cc2c1c(n[nH]2)O       3.43417    1.581270    1.089970   1.9884   74.57 -0.2068 -0.0159  0.1909  1032.4083  0.115781 -416.834228 -416.827328 -416.826384 -416.865243  27.501 -1581.107444 -1590.109689 -1598.406613 -1477.440448
131366  gdb_131367             C1Cc2c([nH]nc2O)C1       3.19962    1.500750    1.045380   2.3072   74.64 -0.2132  0.0329  0.2461  1106.5515  0.139814 -418.039942 -418.032509 -418.031565 -418.071703  29.009 -1709.852211 -1720.297098 -1729.780014 -1593.282374
131367  gdb_131368             C1CNc2c1c(n[nH]2)O       3.30723    1.519460    1.059590   2.8937   71.29 -0.1898  0.0502  0.2401  1073.5979  0.128321 -434.077572 -434.070127 -434.069183 -434.109332  28.703 -1584.861203 -1594.409380 -1603.299300 -1474.668113
131368  gdb_131369             C1COc2c1c(n[nH]2)O       3.36920    1.528690    1.066350   1.7015   66.87 -0.2026  0.0515  0.2541  1051.6285  0.115562 -453.954316 -453.946890 -453.945946 -453.986559  27.757 -1519.787892 -1528.459439 -1536.756363 -1416.635453
131369  gdb_131370             C1c2c([nH]nc2O)CO1       3.35069    1.501650    1.050630   2.0538   67.44 -0.2254  0.0229  0.2483  1059.6586  0.115439 -453.949415 -453.942030 -453.941086 -453.981570  27.506 -1516.712471 -1525.409746 -1533.706670 -1413.504811
131370  gdb_131371        c1[nH]c2c(n1)c(n[nH]2)O       3.51838    1.680830    1.137810   5.1835   64.84 -0.2120  0.0148  0.2268   961.1688  0.092842 -448.941495 -448.934547 -448.933603 -448.972611  26.538 -1351.210110 -1358.403873 -1365.514805 -1260.361239
131371  gdb_131372          c12c([nH]nc1O)[nH]nn2       3.63197    1.659860    1.139440   5.1105   61.83 -0.2325 -0.0171  0.2154   944.7433  0.080537 -464.958927 -464.952171 -464.951227 -464.989988  25.498 -1213.544675 -1219.969740 -1226.487676 -1129.038666
131372  gdb_131373            c1c[nH]c2c1[nH]nc2O       3.49407    1.642660    1.117370   1.6047   70.01 -0.1920  0.0175  0.2095   992.9208  0.104187 -432.894250 -432.886821 -432.885876 -432.926640  27.874 -1470.167618 -1477.948730 -1485.652030 -1373.740820
131373  gdb_131374          c1[nH]c2c(n1)[nH]nc2O       3.62471    1.650210    1.133960   1.9719   65.54 -0.2101  0.0027  0.2128   964.0854  0.093295 -448.952003 -448.945178 -448.944234 -448.983029  26.184 -1357.803974 -1365.074921 -1372.185853 -1266.898628
131374  gdb_131375               C1CNc2c1[nH]nc2O       3.24483    1.547040    1.067640   2.5833   71.43 -0.1816  0.0318  0.2134  1069.7663  0.128216 -434.071405 -434.063978 -434.063034 -434.103094  28.716 -1580.991355 -1590.550827 -1599.440747 -1470.753712
131375  gdb_131376        c1c2c(c(n[nH]2)O)[nH]n1       3.57708    1.636190    1.122740   1.1289   65.66 -0.2088 -0.0084  0.2003   971.0124  0.092982 -448.928931 -448.921884 -448.920940 -448.960453  26.399 -1343.326087 -1350.457726 -1357.568658 -1252.731985
131376  gdb_131377               c1coc2c1[nH]nc2O       3.50865    1.673730    1.133170   2.4900   65.93 -0.2127 -0.0034  0.2093   968.8310  0.092210 -452.757764 -452.751025 -452.750081 -452.788774  25.977 -1396.792363 -1404.117903 -1411.228835 -1306.237167
131377  gdb_131378               C1COc2c1[nH]nc2O       3.26294    1.576210    1.079950   3.4228   67.61 -0.1958  0.0250  0.2208  1045.7325  0.115336 -453.944663 -453.937283 -453.936339 -453.976477  27.917 -1513.730548 -1522.430960 -1530.727884 -1410.308907
131378  gdb_131379             C1Oc2c([nH]nc2O)O1       3.44848    1.600100    1.104870   2.1013   59.95 -0.1988  0.0338  0.2325   990.2549  0.091145 -489.854351 -489.847247 -489.846303 -489.885828  26.579 -1320.725722 -1327.821594 -1334.932526 -1230.207549
131379  gdb_131380             c1cn2c(n1)[nH]nc2O       3.57550    1.766450    1.182900   2.5399   65.04 -0.2056  0.0121  0.2178   933.7107  0.092752 -448.950671 -448.944054 -448.943110 -448.981475  25.689 -1356.968132 -1364.369601 -1371.480533 -1265.923479
131380  gdb_131381             c1nc2[nH]nc(n2n1)O       3.59933    1.818000    1.207900   2.9553   60.83 -0.2327 -0.0010  0.2317   903.7979  0.081246 -464.992745 -464.986185 -464.985241 -465.023792  24.356 -1234.765775 -1241.313831 -1247.831767 -1150.250980
131381  gdb_131382             c1nnc2n1c(n[nH]2)O       3.62990    1.759230    1.185610   5.0025   60.82 -0.2260 -0.0105  0.2155   914.9440  0.080654 -464.979081 -464.972628 -464.971684 -465.009806  24.679 -1226.191492 -1232.806691 -1239.324627 -1141.474639
131382  gdb_131383             c12[nH]nc(n1nnn2)O       3.65145    1.803830    1.207380   5.7119   57.37 -0.2510 -0.0335  0.2175   888.2720  0.068183 -481.000887 -480.994397 -480.993453 -481.031866  23.853 -1091.270781 -1096.973583 -1102.898523 -1013.090690
131383  gdb_131384           c1c(c(n[nH]1)O)C2CC2       3.10081    1.262570    0.966010   1.8107   75.10 -0.2081  0.0257  0.2338  1206.8159  0.137736 -418.015867 -418.007722 -418.006778 -418.049994  30.704 -1694.744932 -1704.743033 -1714.225949 -1579.659781
131384  gdb_131385                OC1=NNC=C1C1CN1       3.32593    1.369860    1.043070   2.8448   71.51 -0.2121  0.0208  0.2329  1107.7497  0.127104 -434.057961 -434.050203 -434.049259 -434.090455  29.468 -1572.555124 -1581.906891 -1590.796811 -1462.822625
131385  gdb_131386                OC1=NNC=C1C1CO1       3.16920    1.286510    0.971410   1.7426   67.82 -0.2218  0.0186  0.2404  1155.0001  0.114014 -453.938786 -453.931050 -453.930105 -453.971610  28.723 -1510.042678 -1518.519697 -1526.815993 -1407.254821
131386  gdb_131387                C#CCc1c[nH]nc1O       3.38849    1.144700    0.860110   1.6110   72.01 -0.2202  0.0269  0.2471  1256.1918  0.112776 -416.795290 -416.786862 -416.785918 -416.829125  31.161 -1556.673499 -1564.716909 -1573.013833 -1454.776078
131387  gdb_131388            c1c(c(n[nH]1)O)CC#N       3.39338    1.152840    0.865040   3.0871   67.12 -0.2348  0.0126  0.2474  1223.0942  0.102586 -432.903894 -432.895863 -432.894919 -432.937706  28.950 -1476.219315 -1483.622666 -1491.326594 -1380.684835
131388  gdb_131389            c1c(c(n[nH]1)O)CC=O       3.12551    1.095750    0.868400   2.9507   68.47 -0.2276 -0.0170  0.2106  1264.5484  0.112819 -453.974752 -453.966334 -453.965390 -454.009796  29.872 -1532.611666 -1540.660724 -1548.957648 -1431.216880
131389  gdb_131390           c1c(c(n[nH]1)O)N2CC2       3.12535    1.358240    1.022500   4.5144   71.69 -0.2127  0.0211  0.2338  1134.8126  0.126049 -434.044002 -434.036160 -434.035216 -434.077373  29.488 -1563.795726 -1573.094782 -1581.984702 -1454.613553
131390  gdb_131391            c1c(c(n[nH]1)O)NC=N       3.21661    1.274820    0.912980   0.8650   71.49 -0.1920  0.0223  0.2143  1192.4020  0.114942 -450.145746 -450.137520 -450.136575 -450.178683  30.535 -1479.036830 -1487.205743 -1495.502039 -1375.959692
131391  gdb_131392            c1c(c(n[nH]1)O)NC=O       3.23862    1.277840    0.916300   1.9498   66.73 -0.2099  0.0069  0.2168  1165.7064  0.102762 -470.047990 -470.040044 -470.039100 -470.080786  29.156 -1429.964999 -1437.421061 -1445.124989 -1333.536946
131392  gdb_131393                 OC1=NNC=C1OC=N       3.59588    1.178710    0.908980   3.7127   66.83 -0.2251  0.0108  0.2359  1195.3248  0.101713 -470.007576 -469.999432 -469.998487 -470.041105  29.271 -1404.604850 -1411.936666 -1419.639966 -1308.636762
131393  gdb_131394            c1c(c(n[nH]1)O)OC=O       3.57439    1.171120    0.909450   4.8075   61.68 -0.2373 -0.0038  0.2335  1172.7855  0.089484 -489.910475 -489.902553 -489.901609 -489.943706  28.202 -1355.944038 -1362.526607 -1369.637539 -1266.526515
131394  gdb_131395             C1CC1c2c(n[nH]n2)O       3.16344    1.298960    0.993020   0.7156   71.71 -0.2214  0.0002  0.2216  1167.4939  0.126297 -434.059933 -434.052016 -434.051072 -434.093179  29.462 -1573.792572 -1583.044565 -1591.934485 -1464.531960
131395  gdb_131396                OC1=NNN=C1C1CN1       3.21114    1.313630    0.998440   2.4977   68.08 -0.2243 -0.0105  0.2138  1136.5280  0.115402 -450.099548 -450.091878 -450.090934 -450.132343  28.295 -1450.047170 -1458.564977 -1466.861901 -1346.880925
131396  gdb_131397                OC1=NNN=C1C1CO1       3.23533    1.312350    0.993570   2.4412   64.35 -0.2395 -0.0140  0.2255  1123.6651  0.102387 -469.977898 -469.970312 -469.969368 -470.010941  27.526 -1385.981638 -1393.663604 -1401.367532 -1289.708580
131397  gdb_131398              C#CCc1c(n[nH]n1)O       3.03488    1.251490    0.998970   1.3750   68.49 -0.2371 -0.0040  0.2331  1150.2032  0.101192 -432.835000 -432.826755 -432.825810 -432.868728  29.994 -1432.987710 -1440.256774 -1447.960075 -1337.400519
131398  gdb_131399             C1CN1c2c(n[nH]n2)O       3.17306    1.401290    1.051500   2.6643   68.04 -0.2278 -0.0043  0.2235  1096.7253  0.114681 -450.090926 -450.083272 -450.082328 -450.124211  28.233 -1444.636787 -1453.164634 -1461.461558 -1341.778022
131399  gdb_131400            C(=N)Nc1c(n[nH]n1)O       3.32182    1.263860    0.915530   2.6479   68.52 -0.2054  0.0002  0.2057  1179.1814  0.102690 -466.179857 -466.171516 -466.170572 -466.213763  29.652 -1351.837619 -1359.045187 -1366.749115 -1255.745910
131400  gdb_131401            C(=O)Nc1c(n[nH]n1)O       3.34709    1.264360    0.917700   3.9952   63.65 -0.2243 -0.0135  0.2109  1153.3446  0.090560 -486.082167 -486.074137 -486.073192 -486.116047  28.270 -1302.807203 -1309.321374 -1316.431678 -1213.436744
131401  gdb_131402                 OC1=NNN=C1OC=N       3.58641    1.145840    0.875460   3.6630   63.91 -0.2333 -0.0155  0.2178  1216.9735  0.090022 -486.051093 -486.043052 -486.042107 -486.084550  28.196 -1283.307988 -1289.815257 -1296.925561 -1193.672093
131402  gdb_131403            C(=O)Oc1c(n[nH]n1)O       3.54988    1.143640    0.881220   4.5363   58.55 -0.2483 -0.0230  0.2253  1188.2100  0.077831 -505.952682 -505.944929 -505.943985 -505.985760  27.061 -1233.825139 -1239.624577 -1246.142513 -1150.688981
131403  gdb_131404                c1c(onc1O)C2CC2       5.78460    0.955170    0.876370   1.9770   73.55 -0.2364  0.0000  0.2364  1299.6998  0.125184 -437.875127 -437.867479 -437.866535 -437.907814  29.076 -1618.700254 -1628.121674 -1637.011594 -1509.449054
131404  gdb_131405              OC1=NOC(=C1)C1CN1       5.92987    0.962240    0.880090   1.3994   70.04 -0.2397 -0.0137  0.2260  1267.6476  0.114113 -453.913439 -453.905974 -453.905030 -453.945919  28.015 -1494.137207 -1502.784281 -1511.081205 -1391.133487
131405  gdb_131406              OC1=NOC(=C1)C1CO1       6.05781    0.954080    0.871410   2.4019   66.00 -0.2534 -0.0215  0.2318  1259.3682  0.101042 -473.790640 -473.783220 -473.782276 -473.823292  27.326 -1429.350668 -1437.137427 -1444.841355 -1333.192444
131406  gdb_131407                c1c(noc1N2CC2)O       5.24999    1.033150    0.898310   2.7695   70.14 -0.2222  0.0112  0.2333  1239.2362  0.113346 -453.908969 -453.901424 -453.900480 -453.941684  28.202 -1491.332242 -1499.929115 -1508.226039 -1388.475987
131407  gdb_131408             OC1=NOC(=N)C(=N)N1       3.17263    1.500310    1.018610   2.6946   65.55 -0.2426 -0.0482  0.1944  1058.6408  0.090378 -486.053175 -486.045667 -486.044723 -486.085572  28.145 -1284.614462 -1291.456193 -1298.567125 -1194.313407
131408  gdb_131409             OC1=NOC(=N)C(=N)O1       3.13568    1.548980    1.036810   3.3412   61.90 -0.2581 -0.0629  0.1952  1032.1747  0.076921 -505.910675 -505.903197 -505.902253 -505.943816  27.125 -1207.465368 -1213.437371 -1219.955307 -1124.368744
131409  gdb_131410             OC1=NOC(=N)C(=O)O1       3.16809    1.551560    1.041500   3.5723   57.13 -0.2686 -0.0821  0.1866  1012.9694  0.064757 -525.809025 -525.801735 -525.800791 -525.841734  26.210 -1155.950017 -1161.151439 -1167.076379 -1079.319873
131410  gdb_131411             OC1=NOC(=N)C(O)=N1       3.15524    1.522290    1.026860   1.5766   62.38 -0.2434 -0.0756  0.1678  1037.7342  0.078083 -505.932412 -505.925266 -505.924322 -505.964346  26.872 -1221.105531 -1227.285867 -1233.803803 -1137.251503
131411  gdb_131412               OC1=NOC(=N)OC1=O       3.25692    1.536330    1.043910   3.5353   57.72 -0.2767 -0.0914  0.1853  1012.5879  0.064614 -525.810678 -525.803361 -525.802417 -525.843700  26.306 -1156.987289 -1162.171768 -1168.096708 -1080.553555
131412  gdb_131413                C1CC1c2nc(no2)O       5.72536    0.996460    0.909320   3.5612   68.63 -0.2530 -0.0160  0.2370  1247.7544  0.113785 -453.942623 -453.935148 -453.934204 -453.975168  27.904 -1512.450430 -1521.091229 -1529.388153 -1409.487498
131413  gdb_131414              OC1=NOC(=N1)C1CN1       5.87059    1.003860    0.913190   2.3017   65.28 -0.2558 -0.0302  0.2256  1216.4463  0.102579 -469.979514 -469.972199 -469.971255 -470.011915  26.892 -1386.995693 -1394.847713 -1402.551641 -1290.319774
131414  gdb_131415              OC1=NOC(=N1)C1CO1       6.01159    0.995530    0.905320   3.5236   61.22 -0.2670 -0.0382  0.2287  1207.2008  0.089526 -489.855874 -489.848610 -489.847666 -489.888405  26.202 -1321.681419 -1328.676889 -1335.787821 -1231.824640
131415  gdb_131416                C1CN1c2nc(no2)O       5.03311    1.097550    0.937220   4.3570   65.28 -0.2414 -0.0026  0.2389  1182.7260  0.102084 -469.977767 -469.970402 -469.969457 -470.010277  26.965 -1385.899435 -1393.720079 -1401.423380 -1289.291914
131416  gdb_131417             OC1=NOC(=O)C(=N)N1       3.21292    1.498610    1.021940   4.0524   60.58 -0.2570 -0.0639  0.1932  1038.5460  0.078250 -505.951599 -505.944303 -505.943359 -505.983653  27.126 -1233.145546 -1239.231756 -1245.749692 -1149.366820
131417  gdb_131418             OC1=NOC(=O)C(=N)O1       3.17592    1.545200    1.039460   4.6426   56.70 -0.2763 -0.0790  0.1973  1012.8392  0.064896 -525.808975 -525.801724 -525.800780 -525.841493  26.150 -1155.918641 -1161.144536 -1167.069476 -1079.168643
131418  gdb_131419            c1(=O)c(=O)onc(o1)O       3.19293    1.549600    1.043280   4.1267   51.96 -0.2891 -0.0988  0.1903   994.6623  0.052646 -545.705155 -545.698062 -545.697117 -545.737396  25.291 -1103.041595 -1107.478084 -1112.809400 -1032.855341
131419  gdb_131420               OC1=NOC(=O)NC1=N       3.24942    1.491800    1.022410   3.5924   60.86 -0.2785 -0.0689  0.2095  1037.3786  0.078585 -505.959311 -505.952145 -505.951201 -505.991206  26.823 -1237.984896 -1244.152682 -1250.670618 -1154.106395
131420  gdb_131421               OC1=NOC(=O)OC1=N       3.25510    1.529060    1.040360   2.6013   57.52 -0.2884 -0.0818  0.2066  1011.3743  0.065046 -525.820618 -525.813461 -525.812517 -525.852896  25.976 -1163.224728 -1168.509609 -1174.434549 -1086.324128
131421  gdb_131422                 C#CCc1cc(no1)O       4.90662    0.891520    0.854390   1.7724   69.80 -0.2534 -0.0090  0.2444  1325.5653  0.099903 -436.647515 -436.639424 -436.638480 -436.681273  29.690 -1476.214295 -1483.580623 -1491.284551 -1381.006119
131422  gdb_131423                 C#CCc1nc(no1)O       5.15430    0.929180    0.870000   3.0924   65.04 -0.2669 -0.0257  0.2412  1277.9712  0.088387 -452.713402 -452.705450 -452.704506 -452.747420  28.546 -1368.954809 -1375.519181 -1382.630113 -1280.287160
131423  gdb_131424                 c1c(onc1O)CC#N       4.21284    0.984180    0.801730   1.8828   64.42 -0.2664 -0.0221  0.2443  1297.5147  0.089452 -452.754728 -452.747010 -452.746066 -452.788121  27.665 -1394.887246 -1401.598455 -1408.709387 -1305.827404
131424  gdb_131425               C(C#N)c1nc(no1)O       5.07690    0.927320    0.875700   4.4694   60.37 -0.2825 -0.0452  0.2373  1249.9708  0.078029 -468.817422 -468.809839 -468.808895 -468.851229  26.514 -1285.624124 -1291.530866 -1298.048802 -1203.201444
131425  gdb_131426                 c1c(onc1O)CC=O       5.04312    0.832340    0.775870   1.6416   66.03 -0.2535 -0.0418  0.2117  1396.9196  0.099733 -473.828141 -473.820043 -473.819099 -473.862439  28.592 -1452.882883 -1460.244191 -1467.948119 -1357.757539
131426  gdb_131427               C(C=O)c1nc(no1)O       4.74855    0.883630    0.790480   2.8779   61.21 -0.2676 -0.0506  0.2170  1346.0826  0.088164 -489.893495 -489.885531 -489.884587 -489.927798  27.495 -1345.288935 -1351.845149 -1358.956081 -1256.544102
131427  gdb_131428                 c1c(noc1NC=N)O       5.83770    0.956910    0.822140   4.3519   70.52 -0.2200 -0.0102  0.2098  1299.2607  0.101742 -469.994737 -469.986774 -469.985830 -470.028218  29.035 -1396.548262 -1403.993657 -1411.697585 -1300.550053
131428  gdb_131429               C(=N)Nc1nc(no1)O       5.93383    0.994130    0.851480   5.7718   64.95 -0.2412 -0.0245  0.2167  1247.0620  0.090597 -486.066164 -486.058478 -486.057534 -486.099008  27.616 -1292.765176 -1299.495210 -1306.606142 -1202.744618
131429  gdb_131430                 c1c(noc1NC=O)O       5.90554    0.958470    0.824630   4.7191   65.53 -0.2382 -0.0267  0.2115  1271.7471  0.089446 -489.895572 -489.887854 -489.886909 -489.928838  27.807 -1346.592271 -1353.302852 -1360.413157 -1257.196711
131430  gdb_131431               C(=O)Nc1nc(no1)O       6.00531    0.995080    0.853640   5.7340   60.12 -0.2579 -0.0421  0.2158  1220.5979  0.078198 -505.965357 -505.957883 -505.956939 -505.998046  26.479 -1241.778815 -1247.753328 -1254.271264 -1158.398557
131431  gdb_131432               OC1=NOC(OC=N)=C1       7.49242    0.851780    0.767070   1.4337   65.72 -0.2474 -0.0202  0.2272  1366.1900  0.088873 -489.868089 -489.860291 -489.859347 -489.901542  27.754 -1329.346441 -1336.006822 -1343.117754 -1240.068226
131432  gdb_131433               OC1=NOC(OC=N)=N1       7.41343    0.888200    0.793170   0.9402   60.60 -0.2668 -0.0355  0.2313  1312.3039  0.077390 -505.934183 -505.926498 -505.925554 -505.968246  26.543 -1222.216850 -1228.058958 -1234.576894 -1139.698789
131433  gdb_131434                 c1c(noc1OC=O)O       7.37486    0.846490    0.768610   2.5776   60.03 -0.2624 -0.0360  0.2264  1339.5012  0.076516 -509.767953 -509.760374 -509.759430 -509.800930  26.781 -1278.781138 -1284.690391 -1291.208327 -1195.941793
131434  gdb_131435               C(=O)Oc1nc(no1)O       7.42484    0.881190    0.791140   1.4184   55.37 -0.2784 -0.0544  0.2241  1288.8145  0.064986 -525.832668 -525.825210 -525.824265 -525.865704  25.650 -1170.786212 -1175.882213 -1181.806525 -1094.361263
131435  gdb_131436                 C1C=Cc2c1onc2O       3.46853    1.583450    1.094510   1.9983   69.42 -0.2212 -0.0201  0.2011  1019.1083  0.102807 -436.682194 -436.675594 -436.674650 -436.713062  26.190 -1497.975680 -1506.277624 -1513.981552 -1400.954003
131436  gdb_131437             c1c[nH]c2c1c(no2)O       3.60365    1.622720    1.118890   2.6260   65.34 -0.2154  0.0150  0.2304   979.0644  0.092000 -452.746755 -452.740220 -452.739276 -452.777476  25.932 -1389.884117 -1397.337669 -1404.448601 -1299.147570
131437  gdb_131438                c1coc2c1c(no2)O       3.69145    1.628440    1.129970   2.3821   61.05 -0.2347 -0.0004  0.2344   957.3536  0.079596 -472.611355 -472.605169 -472.604225 -472.641886  24.308 -1317.190337 -1323.974337 -1330.492272 -1233.072128
131438  gdb_131439               C1C=Cc2c1c(no2)O       3.47218    1.588800    1.097380   2.6370   70.55 -0.2250 -0.0356  0.1895  1014.6561  0.102940 -436.685258 -436.678699 -436.677755 -436.716091  26.048 -1499.898367 -1508.226039 -1515.929967 -1402.854728
131439  gdb_131440                C1Cc2c(onc2O)C1       3.22671    1.508470    1.050880   2.3714   70.91 -0.2385  0.0043  0.2428  1089.2457  0.126984 -437.891790 -437.884657 -437.883712 -437.923470  27.603 -1629.156436 -1638.901023 -1647.790316 -1519.273335
131440  gdb_131441                C1CNc2c1c(no2)O       3.34102    1.530860    1.068060   3.0887   68.00 -0.2038  0.0238  0.2276  1054.4734  0.115669 -453.932820 -453.925807 -453.924863 -453.964251  27.204 -1506.298959 -1515.229667 -1523.526591 -1402.636982
131441  gdb_131442                C1COc2c1c(no2)O       3.39884    1.542430    1.075230   3.3659   63.43 -0.2205  0.0205  0.2410  1032.7897  0.102935 -473.807781 -473.800719 -473.799775 -473.840305  26.157 -1440.106800 -1448.118207 -1455.822135 -1343.868254
131442  gdb_131443                C1c2c(onc2O)CO1       3.38410    1.508960    1.057510   0.8709   63.86 -0.2466 -0.0074  0.2392  1041.8806  0.102626 -473.799071 -473.792060 -473.791116 -473.830883  26.082 -1434.641196 -1442.684607 -1450.388535 -1337.955865
131443  gdb_131444                  C1CNc2c1onc2O       3.26919    1.555390    1.073130   2.7130   67.79 -0.2018  0.0035  0.2053  1052.6150  0.115531 -453.922272 -453.915258 -453.914314 -453.953733  27.147 -1499.679994 -1508.610075 -1516.906999 -1396.036843
131444  gdb_131445                  C1COc2c1onc2O       3.28189    1.584300    1.084340   2.2774   64.06 -0.2168 -0.0030  0.2137  1029.4171  0.102566 -473.794407 -473.787393 -473.786449 -473.826192  26.383 -1431.714494 -1439.756022 -1447.459950 -1335.012220
131445  gdb_131446                C1Oc2c(noc2O1)O       3.47392    1.612130    1.112110   1.9858   56.68 -0.2144  0.0038  0.2182   973.0032  0.078364 -509.704254 -509.697530 -509.696586 -509.735542  25.077 -1238.809443 -1245.255215 -1251.773151 -1154.910234
131446  gdb_131447                c1cn2c(noc2n1)O       3.60567    1.780710    1.192020   4.2623   61.09 -0.2344 -0.0118  0.2227   916.1078  0.080137 -468.801191 -468.795006 -468.794062 -468.831719  24.054 -1275.439025 -1282.223025 -1288.740961 -1190.958744
131447  gdb_131448              c1nc2n(n1)c(no2)O       3.61972    1.832840    1.216740   2.6283   57.18 -0.2715 -0.0293  0.2422   886.8592  0.068717 -484.840334 -484.834369 -484.833425 -484.870754  22.637 -1151.397439 -1157.430310 -1163.355250 -1073.226760
131448  gdb_131449                c1nnc2n1c(no2)O       3.66159    1.772390    1.194290   5.8253   57.00 -0.2597 -0.0340  0.2257   897.8636  0.067946 -484.827534 -484.821480 -484.820536 -484.858018  23.108 -1143.365324 -1149.342347 -1155.267287 -1065.234806
131449  gdb_131450              c1c(c(no1)O)C2CC2       3.05162    1.309640    0.974340   2.1496   70.58 -0.2461 -0.0002  0.2459  1176.3635  0.125167 -437.867104 -437.859380 -437.858435 -437.900409  29.051 -1613.665749 -1623.039478 -1631.928771 -1504.802350
131450  gdb_131451                OC1=NOC=C1C1CN1       3.33913    1.365350    1.041690   0.9963   67.74 -0.2356 -0.0100  0.2256  1093.3046  0.114311 -453.907897 -453.900485 -453.899541 -453.940191  27.970 -1490.659552 -1499.339884 -1507.636808 -1387.539116
131451  gdb_131452                OC1=NOC=C1C1CO1       3.16848    1.290500    0.972600   1.9777   63.79 -0.2560 -0.0111  0.2449  1138.8480  0.101151 -473.788141 -473.780700 -473.779755 -473.820892  27.283 -1427.782523 -1435.556104 -1443.259405 -1331.686422
131452  gdb_131453                   C#CCc1conc1O       3.39733    1.144980    0.860840   1.7225   68.15 -0.2585 -0.0040  0.2545  1241.1654  0.100021 -436.645518 -436.637442 -436.636498 -436.678978  29.652 -1474.961160 -1482.336900 -1490.040828 -1379.565986
131453  gdb_131454               c1c(c(no1)O)CC#N       3.40396    1.150670    0.864510   3.1045   63.36 -0.2726 -0.0189  0.2537  1209.8923  0.089718 -452.752217 -452.744502 -452.743558 -452.785602  27.551 -1393.311571 -1400.024662 -1407.135594 -1304.246709
131454  gdb_131455               c1c(c(no1)O)CC=O       3.13795    1.100940    0.883190   1.6241   64.27 -0.2514 -0.0309  0.2204  1237.9509  0.099918 -473.823990 -473.815890 -473.814945 -473.858300  28.522 -1450.278093 -1457.638146 -1465.341447 -1355.160279
131455  gdb_131456              c1c(c(no1)O)N2CC2       3.27929    1.424980    1.076740   2.0575   67.78 -0.2480 -0.0022  0.2457  1072.0991  0.113339 -453.896309 -453.888867 -453.887923 -453.928690  28.149 -1483.387978 -1492.049485 -1500.346409 -1380.322135
131456  gdb_131457               c1c(c(no1)O)NC=N       3.22050    1.284990    0.918500   3.9768   67.18 -0.2163 -0.0026  0.2137  1171.9534  0.102161 -469.996018 -469.988191 -469.987247 -470.028680  28.978 -1397.352101 -1404.882837 -1412.586765 -1300.839962
131457  gdb_131458               c1c(c(no1)O)NC=O       3.24403    1.287310    0.921600   3.8321   62.52 -0.2366 -0.0174  0.2192  1146.0505  0.089883 -489.896844 -489.889250 -489.888306 -489.929423  27.687 -1347.390462 -1354.178855 -1361.289787 -1257.563804
131458  gdb_131459                 OC1=NOC=C1OC=N       3.62122    1.174700    0.907610   2.1035   63.15 -0.2541 -0.0188  0.2353  1180.5074  0.088859 -489.855657 -489.847871 -489.846927 -489.888948  27.776 -1321.545249 -1328.213160 -1335.324092 -1232.165377
131459  gdb_131460               c1c(c(no1)O)OC=O       3.60611    1.167300    0.907450   1.8400   58.10 -0.2708 -0.0293  0.2415  1158.2112  0.076543 -509.757667 -509.750057 -509.749113 -509.790755  26.788 -1272.326581 -1278.216380 -1284.734316 -1189.556889
131460  gdb_131461                 OC1=NON=C1OC=N       3.59783    1.144770    0.870110   0.8161   60.52 -0.2703 -0.0500  0.2204  1206.1778  0.076676 -505.883631 -505.875926 -505.874982 -505.917126  26.935 -1190.495015 -1196.324573 -1202.842509 -1107.620528
131461  gdb_131462               C(=O)Oc1c(non1)O       3.58161    1.137980    0.872640   2.5256   55.40 -0.2868 -0.0597  0.2271  1180.5099  0.064339 -525.783370 -525.775913 -525.774969 -525.816245  25.955 -1139.851273 -1144.947901 -1150.872841 -1063.325296
131462  gdb_131463              OC1C2C1C1=CC=NN21       4.84228    1.264840    1.157990   2.1585   71.71 -0.2356  0.0028  0.2385  1035.9207  0.114563 -416.745610 -416.738888 -416.737944 -416.776660  26.514 -1525.498852 -1534.612793 -1542.909717 -1421.853818
131463  gdb_131464              OC1C2C1C1=CN=NN21       5.20267    1.233120    1.130770   4.4939   67.94 -0.2518 -0.0128  0.2390  1030.6174  0.102290 -432.778362 -432.771717 -432.770773 -432.809435  25.735 -1397.446855 -1405.719934 -1413.423862 -1300.193628
131464  gdb_131465              OC1C2C1C1=NC=NN21       4.90935    1.290700    1.188700   3.3466   66.71 -0.2557 -0.0131  0.2426  1000.8613  0.103006 -432.803742 -432.797182 -432.796238 -432.834700  25.372 -1413.373034 -1421.699451 -1429.403379 -1316.047643
131465  gdb_131466               OC1C=CC2=C1C=NN2       3.33294    1.577270    1.119650   2.8930   73.46 -0.2136 -0.0328  0.1808  1018.2219  0.116078 -416.817069 -416.810173 -416.809229 -416.848308  27.084 -1570.340017 -1579.344772 -1587.641696 -1466.813583
131466  gdb_131467               OC1C=CC2=C1C=NO2       3.36766    1.576630    1.121690   2.6676   69.53 -0.2311 -0.0533  0.1778  1002.6589  0.102765 -436.666444 -436.659724 -436.658780 -436.697607  26.102 -1488.092413 -1496.319056 -1504.022984 -1391.255851
131467  gdb_131468               OC1C=CC2=C1NN=C2       3.28226    1.607870    1.130700   1.3386   72.74 -0.2114 -0.0249  0.1865  1012.3077  0.116170 -416.815956 -416.809078 -416.808134 -416.847218  26.994 -1569.641600 -1578.657649 -1586.954573 -1466.129598
131468  gdb_131469               OC1C=CC2=C1ON=C2       3.28647    1.629630    1.139760   3.4824   68.68 -0.2285 -0.0434  0.1851   993.2650  0.102676 -436.662400 -436.655634 -436.654690 -436.693636  26.177 -1485.554766 -1493.752544 -1501.456472 -1388.764013
131469  gdb_131470               OC1C=CC2=CNN=C12       3.25746    1.635580    1.142420   3.4476   73.79 -0.2139 -0.0166  0.1973  1005.8534  0.115810 -416.819312 -416.812352 -416.811408 -416.850574  27.362 -1571.747520 -1580.712114 -1589.009038 -1468.235518
131470  gdb_131471               OC1C=CC2=CON=C12       3.27926    1.628730    1.142400   3.8142   69.91 -0.2373 -0.0354  0.2019   990.9219  0.102735 -436.669048 -436.662313 -436.661369 -436.700210  26.219 -1489.726446 -1497.943677 -1505.647605 -1392.889257
131471  gdb_131472               OC1C=CC2=NNC=C12       3.33444    1.591270    1.130180   1.5217   73.51 -0.2193 -0.0198  0.1994  1012.6508  0.115982 -416.821250 -416.814357 -416.813413 -416.852437  27.223 -1572.963633 -1581.970269 -1590.267193 -1469.404567
131472  gdb_131473               OC1C=CC2=NOC=C12       3.34479    1.587330    1.130250   2.2117   69.40 -0.2529 -0.0428  0.2101   997.6037  0.102978 -436.671146 -436.664488 -436.663544 -436.702220  26.039 -1491.042960 -1499.308509 -1507.012437 -1394.150550
131473  gdb_131474               OC1C=CN2N=CC=C12       3.38503    1.652760    1.167890   1.1533   74.01 -0.2261 -0.0346  0.1915   990.4328  0.115604 -416.821247 -416.814433 -416.813489 -416.852486  26.645 -1572.961750 -1582.017960 -1590.314884 -1469.435315
131474  gdb_131475               OC1C=CN2N=CN=C12       3.40289    1.703410    1.191540   2.8634   68.47 -0.2427 -0.0482  0.1945   959.5141  0.103955 -432.878167 -432.871462 -432.870518 -432.909394  25.571 -1460.075391 -1468.310819 -1476.014747 -1362.918800
131475  gdb_131476               OC1C=CN2N=NC=C12       3.45185    1.643420    1.170050   3.7871   69.47 -0.2553 -0.0523  0.2030   971.2482  0.103540 -432.853898 -432.847241 -432.846297 -432.885037  25.652 -1444.846375 -1453.111924 -1460.815852 -1347.634563
131476  gdb_131477                OC1CC1C1=CC=NN1       3.87186    1.192700    0.990930   4.3262   75.53 -0.2180  0.0290  0.2470  1179.5469  0.138419 -418.009280 -418.001574 -418.000630 -418.041867  29.654 -1690.611530 -1700.885107 -1710.368023 -1574.560016
131477  gdb_131478                OC1CC1C1=CC=NO1       3.82071    1.216150    1.069370   3.2435   73.20 -0.2366 -0.0166  0.2200  1124.6499  0.125012 -437.861823 -437.854298 -437.853353 -437.894205  28.837 -1610.351874 -1619.850478 -1628.739770 -1500.909284
131478  gdb_131479                OC1CC1C1=CN=NN1       3.95479    1.182940    1.012320   5.4070   71.58 -0.2357  0.0045  0.2402  1148.1760  0.126374 -434.046828 -434.039351 -434.038406 -434.079130  28.544 -1565.569067 -1575.097163 -1583.986456 -1455.716086
131479  gdb_131480                OC1CC1C1=CN=NO1       3.93509    1.196410    1.057180   3.8461   70.16 -0.2492 -0.0431  0.2061  1112.3263  0.112203 -453.903784 -453.896190 -453.895246 -453.936207  28.665 -1488.078608 -1496.644733 -1504.941657 -1385.039120
131480  gdb_131481                OC1CC1C1=CNN=C1       3.69950    1.144660    1.013610   2.2306   73.86 -0.2318  0.0108  0.2426  1180.7316  0.137753 -418.003672 -417.995620 -417.994676 -418.037340  30.085 -1687.092459 -1697.148919 -1706.631835 -1571.719282
131481  gdb_131482                OC1CC1C1=CNN=N1       3.90823    1.203770    1.036750   5.1171   71.95 -0.2268 -0.0113  0.2154  1134.5708  0.126433 -434.048123 -434.040771 -434.039827 -434.080325  28.388 -1566.381691 -1575.988226 -1584.878146 -1456.465959
131482  gdb_131483                OC1CC1C1=CON=C1       3.73849    1.158960    0.976830   2.5254   69.93 -0.2500 -0.0183  0.2316  1176.2708  0.124635 -437.852579 -437.844746 -437.843802 -437.885990  29.056 -1604.551181 -1613.856512 -1622.746432 -1495.754298
131483  gdb_131484                OC1CC1C1=CON=N1       3.98921    1.150620    0.968150   5.1657   67.42 -0.2490 -0.0308  0.2182  1165.5988  0.112376 -453.898952 -453.891327 -453.890382 -453.931854  28.395 -1485.046484 -1493.593157 -1501.889453 -1382.307573
131484  gdb_131485                OC1CC1C1=NC=NN1       3.93262    1.216150    1.035330   3.4256   70.83 -0.2411  0.0123  0.2534  1132.1859  0.127110 -434.075149 -434.067718 -434.066774 -434.107385  28.302 -1583.340749 -1592.897711 -1601.787631 -1473.446353
131485  gdb_131486                OC1CC1C1=NC=NO1       3.89202    1.240250    1.091460   1.9719   68.39 -0.2562 -0.0301  0.2261  1090.9560  0.113523 -453.926827 -453.919444 -453.918500 -453.959121  27.723 -1502.538298 -1511.236827 -1519.533751 -1399.417861
131486  gdb_131487                OC1CC1C1=NNC=C1       3.88027    1.138190    1.000090   2.0685   75.09 -0.2248  0.0240  0.2489  1189.0001  0.137945 -418.008593 -418.000722 -417.999778 -418.041320  30.123 -1690.180431 -1700.350470 -1709.833386 -1574.216768
131487  gdb_131488                OC1CC1C1=NNC=N1       3.90402    1.218920    1.055650   3.3321   71.13 -0.2316 -0.0031  0.2285  1123.9940  0.126839 -434.074465 -434.067059 -434.066115 -434.106718  28.419 -1582.911533 -1592.484183 -1601.374103 -1473.027804
131488  gdb_131489                OC1CC1C1=NNN=C1       3.94428    1.148640    1.005130   1.3399   70.87 -0.2394 -0.0006  0.2388  1163.4952  0.126604 -434.050507 -434.042860 -434.041916 -434.083167  28.740 -1567.877672 -1577.299092 -1586.189012 -1458.249340
131489  gdb_131490                OC1CC1C1=NNN=N1       3.96701    1.228140    1.061040   2.9066   67.66 -0.2418 -0.0353  0.2065  1099.9242  0.114795 -450.093541 -450.086329 -450.085385 -450.125652  27.288 -1446.277723 -1455.082929 -1463.379853 -1342.682262
131490  gdb_131491                OC1CC1C1=NOC=C1       3.91682    1.134390    0.996360   2.0638   71.17 -0.2491 -0.0067  0.2425  1173.8971  0.124943 -437.859554 -437.851938 -437.850994 -437.892131  28.925 -1608.928056 -1618.369556 -1627.259476 -1499.607831
131491  gdb_131492                OC1CC1C1=NOC=N1       3.93200    1.212400    1.060800   1.8687   67.49 -0.2474 -0.0353  0.2121  1108.0625  0.113620 -453.926124 -453.918849 -453.917905 -453.958374  27.468 -1502.097159 -1510.863459 -1519.160383 -1398.949112
131492  gdb_131493                OC1CC1C1=NON=C1       3.95287    1.150350    0.994270   5.4766   67.43 -0.2718 -0.0348  0.2370  1154.0503  0.112802 -453.882883 -453.875355 -453.874411 -453.915530  28.049 -1474.963042 -1483.570583 -1491.867507 -1372.064116
131493  gdb_131494                OC1CC1C1=NON=N1       3.98513    1.196290    1.054330   2.6718   64.48 -0.2624 -0.0771  0.1853  1097.2208  0.100420 -469.928570 -469.921243 -469.920299 -469.960917  27.275 -1355.027874 -1362.872364 -1370.576292 -1258.318070
131494  gdb_131495                OC1CC1N1C=CC=N1       3.93306    1.190590    1.023360   3.5291   75.79 -0.2271  0.0268  0.2539  1166.1734  0.137576 -417.996310 -417.988547 -417.987603 -418.029302  29.559 -1682.472738 -1692.710548 -1702.193464 -1566.675365
131495  gdb_131496                OC1CC1N1C=CN=N1       3.98344    1.192280    1.055930   3.9269   71.43 -0.2480  0.0012  0.2491  1128.1064  0.125586 -434.035837 -434.028274 -434.027330 -434.068537  28.493 -1558.672115 -1568.146246 -1577.036166 -1449.068883
131496  gdb_131497                OC1CC1N1C=NC=N1       3.81282    1.285240    1.064200   4.3649   69.71 -0.2535  0.0128  0.2663  1104.1641  0.126218 -434.060361 -434.052661 -434.051717 -434.093418  28.276 -1574.061146 -1583.449308 -1592.339228 -1464.681935
131497  gdb_131498                OC1CC1N1C=NN=C1       3.75929    1.247820    1.056380   5.5417   68.90 -0.2510  0.0090  0.2600  1111.9068  0.125466 -434.048495 -434.040694 -434.039750 -434.081532  28.751 -1566.615124 -1575.939908 -1584.829828 -1457.223363
131498  gdb_131499                OC1CC1N1C=NN=N1       4.02297    1.206680    1.066050   5.7971   66.93 -0.2748 -0.0129  0.2619  1101.2952  0.113620 -450.077176 -450.069752 -450.068808 -450.109890  27.469 -1436.008538 -1444.680713 -1452.977637 -1332.791465
131499  gdb_131500                OC1CC1N1N=CC=N1       3.92527    1.277290    1.093540   1.3724   72.64 -0.2412 -0.0145  0.2267  1094.2366  0.126424 -434.045626 -434.038356 -434.037412 -434.077899  27.800 -1564.814801 -1574.472792 -1583.362712 -1454.943622
131500  gdb_131501                OC1CC1N1N=CN=N1       3.97168    1.284550    1.109970   2.6679   68.47 -0.2574 -0.0364  0.2210  1068.0749  0.114250 -450.083749 -450.076572 -450.075628 -450.115991  26.946 -1440.133155 -1448.960324 -1457.257248 -1336.619898
131501  gdb_131502                OC1CC1N1N=NN=N1       4.04097    1.272390    1.109830   4.4300   64.73 -0.2733 -0.0552  0.2182  1052.1229  0.101339 -466.103909 -466.096754 -466.095810 -466.136127  26.442 -1304.179565 -1312.131359 -1319.835287 -1207.028622
131502  gdb_131503              OC1CC2=C(C1)C=NN2       3.73821    1.324880    1.129010   1.6186   73.84 -0.2298  0.0192  0.2490  1076.5455  0.139910 -418.029837 -418.022670 -418.021726 -418.061459  28.403 -1703.511232 -1714.123037 -1723.605953 -1586.854172
131503  gdb_131504              OC1CC2=C(C1)C=NO2       4.60826    1.193160    0.978710   3.3632   70.66 -0.2412 -0.0084  0.2328  1141.9867  0.126394 -437.879500 -437.872311 -437.871367 -437.911395  27.717 -1621.444350 -1631.153797 -1640.043717 -1511.696164
131504  gdb_131505              OC1CC2=C(C1)N=NN2       3.80829    1.340810    1.137920   3.7422   70.17 -0.2451 -0.0055  0.2396  1051.5323  0.127500 -434.064700 -434.057638 -434.056694 -434.096328  27.589 -1576.783907 -1586.572420 -1595.462340 -1466.507986
131505  gdb_131506              OC1CC2=C(C1)N=NO2       4.55720    1.216510    0.992780   4.5287   67.90 -0.2499 -0.0386  0.2113  1112.2844  0.113043 -453.921730 -453.914235 -453.913291 -453.953923  28.059 -1499.339884 -1507.968133 -1516.265057 -1396.156069
131506  gdb_131507                OC1CC2=CNN=C2C1       3.67016    1.352420    1.151290   2.7789   73.97 -0.2367  0.0141  0.2508  1064.9742  0.139616 -418.032155 -418.024967 -418.024023 -418.063721  28.653 -1704.965798 -1715.564425 -1725.047341 -1588.273597
131507  gdb_131508                OC1CC2=CON=C2C1       3.68308    1.347260    1.151040   2.5968   69.89 -0.2575 -0.0176  0.2399  1049.8417  0.126401 -437.882195 -437.875175 -437.874231 -437.913724  27.661 -1623.135487 -1632.950983 -1641.840903 -1513.157632
131508  gdb_131509                OC1CC2=NNN=C2C1       3.75507    1.368110    1.160070   0.7756   69.86 -0.2557 -0.0121  0.2436  1039.7862  0.127914 -434.072530 -434.065485 -434.064541 -434.104082  27.553 -1581.697303 -1591.496483 -1600.386403 -1471.373691
131509  gdb_131510                OC1CC2=NON=C2C1       4.63561    1.215480    0.992530   4.5775   66.65 -0.2879 -0.0439  0.2440  1110.5770  0.113932 -453.907065 -453.900019 -453.899075 -453.938686  27.182 -1490.137465 -1499.047465 -1507.344389 -1386.594715
131510  gdb_131511                OC1CCC2=C1C=NN2       3.02739    1.547470    1.122120   3.0527   73.81 -0.2352  0.0182  0.2534  1061.9251  0.139836 -418.029829 -418.022417 -418.021473 -418.061861  28.673 -1703.506212 -1713.964277 -1723.447193 -1587.106430
131511  gdb_131512                OC1CCC2=C1C=NO2       3.03677    1.554000    1.120200   2.3565   70.14 -0.2531 -0.0143  0.2387  1047.3715  0.126550 -437.880235 -437.872991 -437.872046 -437.912266  27.702 -1621.905570 -1631.580503 -1640.469796 -1512.242724
131512  gdb_131513                OC1CCC2=C1N=NN2       3.02032    1.598830    1.144440   5.2267   70.16 -0.2508 -0.0072  0.2436  1030.9391  0.127358 -434.063411 -434.056052 -434.055107 -434.095493  27.917 -1575.975048 -1585.577191 -1594.466484 -1465.984016
131513  gdb_131514                OC1CCC2=C1N=NO2       2.10121    1.709700    1.043650   2.7209   74.72 -0.2432 -0.0675  0.1757  1101.6848  0.112264 -453.952054 -453.943804 -453.942860 -453.985395  29.877 -1518.368467 -1526.522947 -1534.819871 -1415.905033
131514  gdb_131515                OC1CCC2=C1NN=C2       2.98892    1.573260    1.130730   1.3304   73.83 -0.2346  0.0116  0.2462  1057.2942  0.139912 -418.029065 -418.021688 -418.020743 -418.061081  28.589 -1703.026796 -1713.506823 -1722.989112 -1586.616973
131515  gdb_131516                OC1CCC2=C1NN=N2       3.11577    1.571400    1.152870   4.3071   70.26 -0.2456 -0.0077  0.2379  1028.1461  0.127396 -434.061502 -434.054193 -434.053249 -434.093478  27.824 -1574.777134 -1584.410652 -1593.300572 -1464.719585
131516  gdb_131517                OC1CCC2=C1ON=C2       3.04300    1.590690    1.150280   2.3290   70.29 -0.2488 -0.0160  0.2328  1032.9159  0.126570 -437.877898 -437.870651 -437.869707 -437.909855  27.649 -1620.439081 -1630.112132 -1639.002052 -1510.729800
131517  gdb_131518                OC1CCC2=C1ON=N2       3.06594    1.603980    1.158440   3.2442   67.58 -0.2560 -0.0450  0.2111  1009.9672  0.113241 -453.919860 -453.912285 -453.911341 -453.952172  27.992 -1498.166442 -1506.744490 -1515.041414 -1395.057301
131518  gdb_131519                OC1CCC2=CNN=C12       3.00647    1.585510    1.150880   3.6787   74.01 -0.2399  0.0093  0.2492  1047.8543  0.139477 -418.029648 -418.022180 -418.021236 -418.061643  28.917 -1703.392633 -1713.815558 -1723.298474 -1586.969633
131519  gdb_131520                OC1CCC2=CON=C12       3.10342    1.572490    1.169900   2.3220   69.93 -0.2565 -0.0173  0.2392  1023.6921  0.126619 -437.880384 -437.873272 -437.872327 -437.912002  27.643 -1621.999068 -1631.756833 -1640.646126 -1512.077062
131520  gdb_131521                OC1CCC2=NNC=C12       3.04744    1.553850    1.135670   1.6804   73.95 -0.2410  0.0109  0.2519  1055.1893  0.139633 -418.031425 -418.024046 -418.023101 -418.063325  28.805 -1704.507717 -1714.986490 -1724.468778 -1588.025104
131521  gdb_131522                OC1CCC2=NNN=C12       3.04547    1.606880    1.159560   1.4334   69.84 -0.2599 -0.0161  0.2438  1023.2561  0.127923 -434.070208 -434.062946 -434.062002 -434.102124  27.712 -1580.240227 -1589.903238 -1598.793158 -1470.145028
131522  gdb_131523                OC1CCC2=NOC=C12       3.06997    1.543680    1.135110   1.7940   69.85 -0.2608 -0.0211  0.2397  1040.5417  0.126402 -437.880672 -437.873456 -437.872512 -437.912496  27.842 -1622.179791 -1631.872295 -1640.762215 -1512.387051
131523  gdb_131524                OC1CCC2=NON=C12       3.13263    1.592090    1.183280   3.3185   66.21 -0.2909 -0.0491  0.2418   999.4255  0.114263 -453.905230 -453.898212 -453.897268 -453.936803  26.969 -1488.985986 -1497.913556 -1506.210480 -1385.413115
131524  gdb_131525                OC1CCN2N=CC=C12       3.08844    1.617770    1.172490   1.3632   74.44 -0.2413  0.0140  0.2553  1031.9446  0.139679 -418.034232 -418.026877 -418.025933 -418.066265  28.119 -1706.269135 -1716.762968 -1726.245884 -1589.869980
131525  gdb_131526                OC1CCN2N=CN=C12       3.15177    1.672640    1.217140   2.3701   69.45 -0.2575  0.0061  0.2635   991.2135  0.128535 -434.096145 -434.089093 -434.088148 -434.127873  26.696 -1596.515928 -1606.310716 -1615.200008 -1486.302757
131526  gdb_131527                OC1CCN2N=NC=C12       3.14730    1.606800    1.174060   3.9167   70.04 -0.2576 -0.0051  0.2525  1012.9130  0.127633 -434.067694 -434.060487 -434.059543 -434.099640  27.173 -1578.662669 -1588.360193 -1597.250113 -1468.586296
131527  gdb_131528                OC1CN2C1=NNC2=N       3.78085    1.325180    1.031230   0.6229   69.57 -0.2019 -0.0021  0.1999  1097.4748  0.114314 -450.085110 -450.077311 -450.076367 -450.117746  28.954 -1440.987195 -1449.424053 -1457.720977 -1337.721176
131528  gdb_131529                OC1CN2C1=NNC2=O       3.77766    1.327790    1.041400   3.7883   64.12 -0.2221  0.0062  0.2283  1073.6317  0.102353 -469.994933 -469.987198 -469.986254 -470.028081  27.714 -1396.671254 -1404.259720 -1411.963648 -1300.464084
131529  gdb_131530                OC1CN2C1=NOC2=N       3.73430    1.357540    1.069750   2.9052   65.56 -0.2348 -0.0164  0.2184  1059.2446  0.101653 -469.945213 -469.937847 -469.936902 -469.977340  27.511 -1365.471507 -1373.291524 -1380.994824 -1268.623650
131530  gdb_131531                OC1CN2C1=NOC2=O       3.81074    1.334550    1.050790   5.9993   60.56 -0.2555 -0.0157  0.2398  1053.6875  0.089531 -489.849757 -489.842397 -489.841453 -489.882393  26.450 -1317.842946 -1324.778176 -1331.889108 -1228.052056
131531  gdb_131532              OC1CN2N=C(O)C=C12       4.96385    1.100960    0.942020   1.2111   69.33 -0.2193  0.0110  0.2304  1178.7388  0.114276 -453.921599 -453.914109 -453.913165 -453.953710  28.470 -1499.257680 -1507.889067 -1516.185991 -1396.022410
131532  gdb_131533              OC1CN2N=C(O)N=C12       5.00261    1.142490    0.970480   3.5454   64.49 -0.2321  0.0050  0.2370  1137.3515  0.102566 -469.980125 -469.972677 -469.971732 -470.012372  27.415 -1387.379101 -1395.147662 -1402.850963 -1290.606545
131533  gdb_131534              OC1CN2N=CC(O)=C12       2.77441    1.532820    1.037020   2.4383   69.14 -0.2156  0.0124  0.2280  1087.8411  0.113975 -453.908649 -453.900955 -453.900011 -453.941066  28.769 -1491.131439 -1499.634813 -1507.931737 -1388.088186
131534  gdb_131535                OC1CN2N=CC=C2C1       3.80974    1.383770    1.160040   3.0633   74.51 -0.2292  0.0313  0.2605  1056.9695  0.139536 -418.033950 -418.026763 -418.025819 -418.065776  27.931 -1706.092177 -1716.691432 -1726.174348 -1589.563128
131535  gdb_131536                OC1CN2N=CN=C2C1       3.91425    1.399110    1.169950   4.3986   69.68 -0.2497  0.0185  0.2682  1030.5655  0.128157 -434.095720 -434.088704 -434.087760 -434.127512  26.733 -1596.249237 -1606.066615 -1614.956535 -1486.076226
131536  gdb_131537              OC1CN2N=NC(O)=C12       2.93329    1.511650    1.047500   2.1968   65.49 -0.2330 -0.0054  0.2276  1065.1319  0.102275 -469.952346 -469.945015 -469.944071 -469.984349  27.518 -1369.947528 -1377.789508 -1385.493436 -1273.021861
131537  gdb_131538                OC1CN2N=NC=C2C1       3.88909    1.378460    1.167100   5.5958   70.16 -0.2459  0.0091  0.2550  1034.7891  0.127497 -434.068169 -434.061122 -434.060177 -434.099925  26.994 -1578.960736 -1588.758662 -1597.647954 -1468.765136
131538  gdb_131539                OC1CNC2=C1C=NN2       3.08579    1.577450    1.129200   3.1220   70.68 -0.2061  0.0293  0.2355  1035.1768  0.128128 -434.067944 -434.060515 -434.059571 -434.100105  28.508 -1578.819547 -1588.377764 -1597.267684 -1468.878087
131539  gdb_131540                OC1CNC2=C1C=NO2       3.11620    1.578670    1.110360   3.0886   67.69 -0.2163  0.0031  0.2193  1027.1832  0.114918 -453.922251 -453.915022 -453.914078 -453.954476  27.514 -1499.666816 -1508.461983 -1516.758906 -1396.503082
131540  gdb_131541                OC1CNC2=C1N=NN2       3.07263    1.630500    1.140780   5.3720   67.43 -0.2185  0.0029  0.2214  1008.4741  0.115458 -450.100609 -450.093182 -450.092238 -450.133159  27.888 -1450.712957 -1459.383249 -1467.680173 -1347.392972
131541  gdb_131542                OC1CNC2=C1N=NO2       2.12616    1.752300    1.058020   3.6048   70.93 -0.2372 -0.0647  0.1725  1071.1296  0.101510 -470.013843 -470.005728 -470.004784 -470.047025  29.205 -1408.537449 -1415.887462 -1423.591390 -1312.351615
131542  gdb_131543                OC1CNC2=C1NN=C2       3.03984    1.612300    1.098300   3.2831   71.51 -0.1924  0.0152  0.2076  1045.9927  0.128211 -434.061184 -434.053823 -434.052878 -434.093120  28.312 -1574.577586 -1584.178473 -1593.067766 -1464.494937
131543  gdb_131544                OC1CNC2=C1NN=N2       3.11943    1.608050    1.111890   3.4429   67.43 -0.2103 -0.0114  0.1989  1019.7605  0.116185 -450.100223 -450.093109 -450.092165 -450.132102  27.211 -1450.470738 -1459.337440 -1467.634364 -1346.729695
131544  gdb_131545                OC1CNC2=C1ON=C2       3.03284    1.625060    1.145950   3.6752   67.31 -0.2182 -0.0218  0.1964  1012.0073  0.114949 -453.911096 -453.903887 -453.902943 -453.943232  27.328 -1492.666953 -1501.474670 -1509.771594 -1389.447371
131545  gdb_131546                OC1CNC2=C1ON=N2       3.14014    1.631120    1.172930   3.7715   64.17 -0.2254 -0.0462  0.1792   981.3866  0.102032 -469.952877 -469.945588 -469.944644 -469.984902  27.190 -1370.280736 -1378.149071 -1385.852999 -1273.368873
131546  gdb_131547                OC1CNC2=CNN=C12       3.01109    1.636840    1.108480   3.6203   71.24 -0.1959  0.0138  0.2097  1038.5312  0.127932 -434.065735 -434.058320 -434.057376 -434.097626  28.705 -1577.433379 -1587.000381 -1595.890301 -1467.322492
131547  gdb_131548                OC1CNC2=CON=C12       3.12449    1.614230    1.176910   2.3359   66.87 -0.2190 -0.0165  0.2025   997.5646  0.114873 -453.915466 -453.908295 -453.907351 -453.947308  27.465 -1495.409168 -1504.240729 -1512.537653 -1392.005097
131548  gdb_131549                OC1CNC2=NNC=C12       3.10833    1.595280    1.098790   1.7044   71.42 -0.1957  0.0228  0.2185  1045.1569  0.127983 -434.070151 -434.062757 -434.061813 -434.101960  28.657 -1580.204459 -1589.784639 -1598.674559 -1470.042116
131549  gdb_131550                OC1CNC2=NNN=C12       3.09944    1.643040    1.124120   1.8854   67.15 -0.2146 -0.0091  0.2056  1011.5300  0.116347 -450.109833 -450.102603 -450.101659 -450.141598  27.572 -1456.501100 -1465.295011 -1473.591935 -1352.688521
131550  gdb_131551                OC1CNC2=NOC=C12       3.11590    1.581160    1.096880   2.7165   67.07 -0.2287 -0.0084  0.2203  1030.4949  0.115182 -453.923926 -453.916852 -453.915908 -453.955548  27.402 -1500.717894 -1509.610324 -1517.907248 -1397.175771
131551  gdb_131552                OC1CNC2=NON=C12       3.13713    1.632510    1.124760   4.1932   63.43 -0.2408 -0.0384  0.2024   997.9980  0.102664 -469.945927 -469.938822 -469.937878 -469.977740  26.857 -1365.919548 -1373.903345 -1381.607273 -1268.874654
131552  gdb_131553                OC1COC2=C1C=NN2       3.16234    1.591450    1.147670   1.8529   66.50 -0.2187  0.0290  0.2477  1009.6025  0.115683 -453.944576 -453.937429 -453.936485 -453.976286  27.364 -1513.675955 -1522.522577 -1530.819501 -1410.189053
131553  gdb_131554                OC1COC2=C1C=NO2       3.18811    1.597990    1.150620   2.7530   63.11 -0.2373 -0.0047  0.2326   993.3211  0.102574 -473.796832 -473.789911 -473.788967 -473.828439  26.242 -1433.236204 -1441.336090 -1449.040018 -1336.422233
131554  gdb_131555                OC1COC2=C1N=NO2       2.13594    1.773250    1.064140   3.2742   66.66 -0.2540 -0.0784  0.1756  1051.0199  0.089060 -489.889633 -489.881773 -489.880829 -489.922702  27.853 -1342.865495 -1349.486970 -1356.597902 -1253.346316
131555  gdb_131556                OC1COC2=C1NN=C2       3.10966    1.625700    1.153840   4.0141   67.58 -0.2091  0.0079  0.2170  1007.1200  0.115356 -453.935834 -453.928586 -453.927642 -453.967772  27.436 -1508.190271 -1516.973515 -1525.270439 -1404.846441
131556  gdb_131557                OC1COC2=C1NN=N2       3.17170    1.646970    1.168300   6.2628   63.74 -0.2263 -0.0161  0.2102   980.5813  0.103206 -469.971984 -469.964904 -469.963959 -470.003916  26.382 -1382.270550 -1390.270035 -1397.973335 -1285.300329
131557  gdb_131558                OC1COC2=C1ON=C2       3.10570    1.637960    1.167390   2.5912   63.57 -0.2340 -0.0290  0.2050   985.4180  0.102377 -473.785108 -473.778168 -473.777224 -473.816741  26.277 -1425.879288 -1433.967252 -1441.671180 -1329.081632
131558  gdb_131559                OC1COC2=C1ON=N2       3.16048    1.654760    1.180630   3.4545   60.36 -0.2459 -0.0591  0.1868   960.3890  0.089632 -489.825699 -489.818739 -489.817794 -489.857373  25.988 -1302.746335 -1309.932568 -1317.042872 -1212.351781
131559  gdb_131560                OC1COC2=CNN=C12       3.10213    1.638510    1.169400   2.3852   67.12 -0.2163  0.0045  0.2207   998.4932  0.115319 -453.941469 -453.934238 -453.933294 -453.973265  27.624 -1511.726284 -1520.520195 -1528.817119 -1408.293348
131560  gdb_131561                OC1COC2=CON=C12       3.12879    1.629960    1.169360   2.5510   63.31 -0.2383 -0.0281  0.2102   983.7385  0.102171 -473.788719 -473.781703 -473.780759 -473.820473  26.484 -1428.145223 -1436.185496 -1443.889424 -1331.423496
131561  gdb_131562                OC1COC2=NNC=C12       3.17520    1.615050    1.158670   3.5148   67.25 -0.2177  0.0142  0.2319  1004.8678  0.115407 -453.945634 -453.938428 -453.937484 -453.977468  27.459 -1514.339859 -1523.149458 -1531.446382 -1410.930769
131562  gdb_131563                OC1COC2=NNN=C12       3.16566    1.659490    1.181580   0.3011   62.89 -0.2399 -0.0202  0.2198   972.9260  0.103811 -469.984078 -469.977049 -469.976104 -470.015783  26.372 -1389.859644 -1397.891132 -1405.594432 -1292.746979
131563  gdb_131564                OC1COC2=NOC=C12       3.19060    1.608590    1.155180   5.3565   63.29 -0.2527 -0.0152  0.2375   991.3997  0.102406 -473.794861 -473.787891 -473.786947 -473.826657  26.227 -1431.999383 -1440.068522 -1447.772450 -1335.304011
131564  gdb_131565                OC1COC2=NON=C12       3.21310    1.653090    1.190450   4.2719   59.47 -0.2718 -0.0525  0.2193   956.1055  0.090189 -489.817289 -489.810465 -489.809521 -489.848875  25.497 -1297.468984 -1304.740558 -1311.851490 -1207.019209
131565  gdb_131566                c1cn[nH]c1C#CCO       6.94728    0.638660    0.608650   3.2833   83.73 -0.2292 -0.0231  0.2061  1761.8671  0.113824 -416.791639 -416.783098 -416.782154 -416.826629  29.795 -1554.382464 -1562.354965 -1570.651889 -1453.209815
131566  gdb_131567                   c1cnoc1C#CCO       7.32234    0.651920    0.600870   3.2688   80.04 -0.2401 -0.0403  0.1998  1738.2992  0.100406 -436.639582 -436.631147 -436.630202 -436.675279  28.841 -1471.236266 -1478.386731 -1486.090032 -1377.244831
131567  gdb_131568              c1c([nH]nn1)C#CCO       7.19751    0.636410    0.606500   5.5346   79.23 -0.2455 -0.0382  0.2073  1740.3046  0.101643 -432.826641 -432.818246 -432.817301 -432.861735  28.786 -1427.742362 -1434.917300 -1442.620601 -1333.012349
131568  gdb_131569                 c1c(onn1)C#CCO       7.53682    0.649340    0.600080   5.1883   76.30 -0.2562 -0.0610  0.1952  1715.7060  0.087962 -452.680325 -452.671978 -452.671034 -452.715326  28.280 -1348.198694 -1354.515200 -1361.626132 -1260.147886
131569  gdb_131570              c1c(cn[nH]1)C#CCO       7.00190    0.623480    0.596170   2.4642   81.94 -0.2237 -0.0029  0.2208  1789.7829  0.113816 -416.790684 -416.782134 -416.781190 -416.825704  29.872 -1553.783193 -1561.750047 -1570.046971 -1452.629369
131570  gdb_131571              c1c(nn[nH]1)C#CCO       7.27923    0.646540    0.596010   3.1486   77.61 -0.2311 -0.0092  0.2219  1745.2209  0.101492 -432.824543 -432.816117 -432.815173 -432.860453  28.890 -1426.425848 -1433.581334 -1441.285262 -1332.207882
131571  gdb_131572                 c1c(con1)C#CCO       7.03919    0.620480    0.594120   3.8741   77.29 -0.2439 -0.0301  0.2137  1774.5935  0.100480 -436.638841 -436.630432 -436.629488 -436.673969  28.910 -1470.771282 -1477.938062 -1485.641990 -1376.422794
131572  gdb_131573                 c1c(nno1)C#CCO       7.12722    0.632750    0.603130   4.2697   74.23 -0.2525 -0.0492  0.2032  1732.8787  0.087704 -452.679321 -452.670929 -452.669985 -452.714255  28.581 -1347.568675 -1353.856943 -1360.967875 -1259.475824
131573  gdb_131574                 c1nc(on1)C#CCO       7.59991    0.662390    0.611610   3.4366   74.72 -0.2646 -0.0569  0.2078  1695.9461  0.088852 -452.699768 -452.691522 -452.690578 -452.734755  27.672 -1360.399351 -1366.779235 -1373.890167 -1272.339758
131574  gdb_131575                c1c[nH]nc1C#CCO       6.94606    0.640860    0.607600   1.8238   81.98 -0.2269 -0.0070  0.2199  1763.7939  0.113675 -416.788893 -416.780343 -416.779399 -416.824092  29.894 -1552.659324 -1560.626178 -1568.923102 -1451.617825
131575  gdb_131576              c1[nH]nc(n1)C#CCO       7.25452    0.661520    0.608540   1.4503   76.87 -0.2346 -0.0120  0.2226  1721.3442  0.102079 -432.847688 -432.839299 -432.838355 -432.883034  28.666 -1440.949544 -1448.128247 -1455.832175 -1346.377663
131576  gdb_131577              c1c(n[nH]n1)C#CCO       7.20091    0.638470    0.606980   1.6052   77.42 -0.2427 -0.0251  0.2175  1741.0061  0.102242 -432.830153 -432.821789 -432.820845 -432.865343  28.581 -1429.946174 -1437.140565 -1444.844493 -1335.276401
131577  gdb_131578              C(C#Cc1n[nH]nn1)O       7.55618    0.657850    0.607460   1.4509   73.08 -0.2537 -0.0364  0.2174  1701.0437  0.089839 -448.865813 -448.857581 -448.856637 -448.900969  27.661 -1303.718973 -1310.107015 -1317.217947 -1215.405239
131578  gdb_131579                   c1conc1C#CCO       7.15847    0.648190    0.596580   4.3415   77.06 -0.2485 -0.0310  0.2174  1748.1163  0.100344 -436.636142 -436.627718 -436.626774 -436.671595  28.925 -1469.077635 -1476.235003 -1483.938931 -1374.933087
131579  gdb_131580                 c1nc(no1)C#CCO       7.40307    0.658180    0.606740   2.6647   72.49 -0.2597 -0.0447  0.2151  1705.2396  0.088842 -452.697870 -452.689633 -452.688689 -452.732799  27.729 -1359.208339 -1365.593871 -1372.704803 -1271.112351
131580  gdb_131581                 c1c(non1)C#CCO       7.37386    0.643890    0.594380   5.4301   73.26 -0.2637 -0.0592  0.2045  1730.7536  0.088254 -452.660062 -452.651779 -452.650835 -452.695231  27.992 -1335.483479 -1341.840145 -1348.951077 -1247.538093
131581  gdb_131582                 C(C#Cc1nnon1)O       7.53874    0.654060    0.604120   4.4817   69.69 -0.2749 -0.0799  0.1950  1690.2258  0.075719 -468.701456 -468.693245 -468.692300 -468.736419  27.418 -1212.854415 -1218.367082 -1224.884390 -1131.157136
131582  gdb_131583              c1cn[nH]c1C(=O)CO       4.50522    1.002710    0.824410   3.3730   70.56 -0.2579 -0.0554  0.2025  1302.0662  0.113273 -453.966343 -453.958025 -453.957081 -454.000128  29.387 -1527.334943 -1535.446752 -1543.743676 -1425.150123
131583  gdb_131584                 c1cnoc1C(=O)CO       4.50165    1.026640    0.840340   1.2828   66.88 -0.2678 -0.0748  0.1929  1269.3503  0.099903 -473.817796 -473.809646 -473.808702 -473.851426  28.454 -1446.391302 -1453.719980 -1461.423908 -1350.846782
131584  gdb_131585               c1c(onn1)C(=O)CO       4.66151    1.011700    0.835590   2.3247   63.07 -0.2819 -0.0928  0.1891  1254.8175  0.087236 -489.856699 -489.848553 -489.847609 -489.890361  28.056 -1322.199114 -1328.641121 -1335.752053 -1233.052047
131585  gdb_131586            c1c(cn[nH]1)C(=O)CO       4.57482    0.971440    0.805320   2.4443   69.18 -0.2441 -0.0340  0.2101  1324.3845  0.113594 -453.969765 -453.961531 -453.960587 -454.003389  29.214 -1529.482279 -1537.646799 -1545.943723 -1427.196429
131586  gdb_131587               c1c(con1)C(=O)CO       4.63391    0.961920    0.800550   4.2456   65.06 -0.2633 -0.0577  0.2056  1314.2314  0.099990 -473.816184 -473.807994 -473.807050 -473.850034  28.447 -1445.379758 -1452.683335 -1460.387263 -1349.973289
131587  gdb_131588               c1c(nno1)C(=O)CO       4.58105    0.998270    0.823830   0.9563   62.28 -0.2686 -0.0671  0.2015  1268.9459  0.087182 -489.859728 -489.851548 -489.850603 -489.893328  28.256 -1324.099838 -1330.520510 -1337.630815 -1234.913867
131588  gdb_131589               c1nc(on1)C(=O)CO       4.59481    1.045990    0.856550   2.9657   62.00 -0.2800 -0.0907  0.1893  1234.6366  0.088127 -489.873472 -489.865428 -489.864484 -489.907240  27.423 -1332.724322 -1339.230335 -1346.341267 -1243.643772
131589  gdb_131590              c1c[nH]nc1C(=O)CO       4.52319    1.009090    0.829260   5.1999   69.42 -0.2426 -0.0372  0.2054  1299.0640  0.113360 -453.971155 -453.962889 -453.961945 -454.004795  29.408 -1530.354516 -1538.498956 -1546.795880 -1428.078707
131590  gdb_131591            c1c(n[nH]n1)C(=O)CO       4.66582    1.000830    0.828290   4.1254   65.11 -0.2567 -0.0536  0.2031  1280.0494  0.101819 -470.010606 -470.002503 -470.001559 -470.044195  28.153 -1406.506203 -1413.863746 -1421.567674 -1310.575764
131591  gdb_131592                 c1conc1C(=O)CO       4.58169    1.001560    0.826090   2.0372   64.98 -0.2634 -0.0637  0.1997  1286.3444  0.099965 -473.817380 -473.809219 -473.808275 -473.851090  28.509 -1446.130259 -1453.452034 -1461.155962 -1350.635939
131592  gdb_131593               c1nc(no1)C(=O)CO       4.68094    1.019260    0.841370   3.3634   60.61 -0.2693 -0.0751  0.1942  1251.7980  0.088249 -489.874534 -489.866483 -489.865539 -489.908412  27.415 -1333.390737 -1339.892357 -1347.003289 -1244.379212
131593  gdb_131594               c1c(non1)C(=O)CO       4.69276    0.991440    0.822680   1.9217   61.25 -0.2795 -0.0857  0.1938  1271.9198  0.087739 -489.839811 -489.831754 -489.830810 -489.873472  27.657 -1311.601742 -1318.099597 -1325.210529 -1222.454048
131594  gdb_131595               C(C(=O)c1nnon1)O       4.73161    1.011520    0.837690   3.7841   57.88 -0.2863 -0.1017  0.1846  1238.8233  0.074901 -505.876811 -505.868721 -505.867777 -505.910637  27.337 -1186.215403 -1191.803371 -1198.321307 -1103.548623
131595  gdb_131596               c1cnn(c1)C(=O)CO       4.48888    1.087860    0.880410   2.5834   70.01 -0.2630 -0.0442  0.2188  1237.5918  0.113132 -453.977680 -453.969587 -453.968643 -454.010955  28.880 -1534.449013 -1542.702011 -1550.998935 -1431.944163
131596  gdb_131597               c1cn(nn1)C(=O)CO       4.55986    1.085250    0.881380   0.3134   65.39 -0.2783 -0.0650  0.2133  1217.6019  0.100741 -470.009550 -470.001506 -470.000561 -470.042919  28.105 -1405.843553 -1413.238119 -1420.941420 -1309.775063
131597  gdb_131598               c1ncn(n1)C(=O)CO       4.62701    1.079440    0.880000   2.7203   64.84 -0.2880 -0.0597  0.2283  1217.4040  0.101595 -470.035856 -470.027887 -470.026943 -470.069139  27.718 -1422.350805 -1429.792434 -1437.496362 -1326.228349
131598  gdb_131599                 c1nncn1C(=O)CO       4.66683    1.041980    0.856370   5.0886   64.11 -0.2731 -0.0619  0.2111  1240.6858  0.100954 -470.020423 -470.012360 -470.011416 -470.053874  28.080 -1412.666459 -1420.049102 -1427.753030 -1316.649424
131599  gdb_131600                 c1nnnn1C(=O)CO       4.66556    1.075990    0.879100   3.0709   60.88 -0.3020 -0.0804  0.2216  1200.9712  0.088545 -486.047743 -486.039783 -486.038839 -486.081128  27.233 -1281.205833 -1287.763930 -1294.874862 -1191.524757
131600  gdb_131601               c1cnn(n1)C(=O)CO       4.56326    1.104160    0.893960   4.3762   66.51 -0.2826 -0.0610  0.2216  1207.9326  0.101206 -470.011291 -470.003311 -470.002367 -470.044606  27.842 -1406.936046 -1414.370773 -1422.074701 -1310.833671
131601  gdb_131602               c1nnn(n1)C(=O)CO       4.64642    1.099230    0.893850   2.3029   61.78 -0.2959 -0.0827  0.2132  1189.5631  0.088837 -486.046381 -486.038432 -486.037488 -486.079846  27.060 -1280.351166 -1286.916165 -1294.027097 -1190.720290
131602  gdb_131603               C(C(=O)n1nnnn1)O       4.74343    1.087790    0.889740   4.5407   57.84 -0.3121 -0.1024  0.2097  1176.2373  0.075729 -502.064023 -502.056082 -502.055138 -502.097585  26.595 -1142.817508 -1148.498347 -1155.016283 -1059.624875
131603  gdb_131604                OCC(O)C1=CC=NN1       4.23794    0.974570    0.859050   3.9199   70.41 -0.2322  0.0263  0.2586  1318.1139  0.137614 -455.155763 -455.147242 -455.146298 -455.189604  31.320 -1645.855078 -1655.616608 -1665.099524 -1530.334436
131604  gdb_131605                OCC(O)C1=CC=NO1       4.18938    0.943440    0.914500   1.9284   67.50 -0.2611 -0.0261  0.2350  1288.1805  0.124379 -475.005463 -474.997115 -474.996171 -475.039297  30.345 -1563.811414 -1572.792950 -1581.682870 -1455.023944
131605  gdb_131606                OCC(O)C1=CN=NN1       2.77149    1.330150    0.932460   4.9472   66.26 -0.2527 -0.0010  0.2517  1186.3274  0.125606 -471.189780 -471.181502 -471.180558 -471.222968  30.406 -1518.596880 -1527.621715 -1536.511635 -1409.043849
131606  gdb_131607                OCC(O)C1=CN=NO1       4.28012    0.936690    0.903640   1.4597   64.29 -0.2733 -0.0529  0.2204  1274.0271  0.111648 -491.046095 -491.037721 -491.036777 -491.079987  30.040 -1440.704188 -1448.780229 -1457.077153 -1338.330487
131607  gdb_131608                OCC(O)C1=CNN=C1       4.17098    0.901320    0.858500   3.3694   70.31 -0.2410  0.0130  0.2540  1351.3523  0.137482 -455.153037 -455.144404 -455.143460 -455.187123  31.584 -1644.144489 -1653.835738 -1663.318654 -1528.777586
131608  gdb_131609                OCC(O)C1=CNN=N1       4.23550    0.956550    0.878110   4.5843   66.65 -0.2508 -0.0169  0.2340  1295.1893  0.125729 -471.192607 -471.184367 -471.183423 -471.226458  30.090 -1520.370848 -1529.419528 -1538.309448 -1411.233856
131609  gdb_131610                OCC(O)C1=CON=C1       2.78739    1.246920    0.892680   3.2200   65.81 -0.2551 -0.0125  0.2426  1229.5278  0.124228 -474.998840 -474.990412 -474.989468 -475.032484  30.713 -1559.655422 -1568.586757 -1577.476677 -1450.748725
131610  gdb_131611                OCC(O)C1=CON=N1       4.23314    0.926260    0.888200   1.8180   63.21 -0.2664 -0.0545  0.2119  1287.8802  0.111948 -491.045343 -491.037088 -491.036144 -491.079174  29.725 -1440.232301 -1448.383016 -1456.679940 -1337.820323
131611  gdb_131612                OCC(O)C1=NC=NO1       2.86034    1.360860    0.955450   1.3521   62.53 -0.2674 -0.0401  0.2274  1152.8794  0.112771 -491.068745 -491.060547 -491.059603 -491.102760  29.227 -1454.917267 -1463.103749 -1471.400673 -1352.620750
131612  gdb_131613                OCC(O)C1=NNC=C1       4.12663    0.976290    0.863750   4.8427   70.21 -0.2425  0.0083  0.2508  1316.2558  0.137703 -455.157296 -455.148844 -455.147900 -455.191165  31.312 -1646.817049 -1656.621877 -1666.104793 -1531.313978
131613  gdb_131614                OCC(O)C1=NNN=C1       4.21548    0.960940    0.868950   2.5201   66.13 -0.2555 -0.0189  0.2367  1298.0974  0.126204 -471.197012 -471.188703 -471.187758 -471.231033  30.049 -1523.135025 -1532.140407 -1541.029700 -1414.104709
131614  gdb_131615                OCC(O)C1=NOC=C1       4.15455    0.976890    0.856460   3.0186   66.57 -0.2602 -0.0244  0.2358  1302.4885  0.124366 -475.005824 -474.997486 -474.996542 -475.039592  30.380 -1564.037945 -1573.025756 -1581.915676 -1455.209059
131615  gdb_131616                OCC(O)C1=NOC=N1       4.18494    1.005740    0.870390   2.4570   62.36 -0.2664 -0.0398  0.2266  1264.8550  0.112806 -491.069065 -491.060855 -491.059911 -491.102718  29.294 -1455.118070 -1463.297022 -1471.593946 -1352.594394
131616  gdb_131617                OCC(O)C1=NON=C1       4.19003    0.966360    0.854160   1.1207   62.94 -0.2734 -0.0590  0.2145  1289.2079  0.112186 -491.027973 -491.019731 -491.018787 -491.061832  29.503 -1429.332470 -1437.491342 -1445.788266 -1326.938062
131617  gdb_131618                OCC(O)C1=NON=N1       2.74219    1.319090    1.018900   2.3492   58.67 -0.2805 -0.0764  0.2041  1124.5775  0.099211 -507.067246 -507.058773 -507.057829 -507.101334  29.488 -1305.372460 -1312.497197 -1320.201125 -1209.499125
131618  gdb_131619                C#Cc1cn[nH]c1CO       2.34096    1.466400    0.909220   3.6624   76.69 -0.2205  0.0038  0.2243  1204.4426  0.112958 -416.793314 -416.784755 -416.783811 -416.827183  30.950 -1555.433541 -1563.394748 -1571.691672 -1453.557455
131619  gdb_131620            c1c(c([nH]n1)CO)C#N       2.36830    1.466890    0.912000   4.8265   70.50 -0.2549 -0.0174  0.2375  1177.0590  0.102873 -432.900129 -432.891957 -432.891013 -432.934046  28.595 -1473.856744 -1481.171616 -1488.875544 -1378.388152
131620  gdb_131621                   C#Cc1cnoc1CO       2.24664    1.681980    0.985310   2.6673   72.38 -0.2487 -0.0327  0.2161  1116.1248  0.099854 -436.641602 -436.633383 -436.632439 -436.675091  29.801 -1472.503834 -1479.789841 -1487.493769 -1377.126859
131621  gdb_131622               c1c(c(on1)CO)C#N       2.29640    1.685460    0.988180   1.9176   66.49 -0.2816 -0.0523  0.2293  1090.2412  0.089554 -452.745186 -452.737309 -452.736365 -452.778537  27.685 -1388.899555 -1395.510990 -1402.621922 -1299.813357
131622  gdb_131623            c1c(c([nH]n1)CO)C=O       2.77724    1.246490    0.866720   5.7128   70.84 -0.2464 -0.0397  0.2068  1242.3745  0.113462 -453.971287 -453.962883 -453.961939 -454.005275  29.353 -1530.437348 -1538.495191 -1546.792115 -1428.379911
131623  gdb_131624               c1c(c(on1)CO)C=O       1.95177    1.733780    0.937630   2.9097   66.38 -0.2608 -0.0604  0.2004  1153.6628  0.100461 -473.819731 -473.811653 -473.810709 -473.853131  28.420 -1447.605532 -1454.979390 -1462.683318 -1351.916685
131624  gdb_131625               C(c1c(nno1)C=O)O       1.99251    1.746020    0.945400   4.8737   63.75 -0.2636 -0.0666  0.1970  1129.7747  0.087107 -489.857836 -489.849546 -489.848601 -489.891361  28.670 -1322.912591 -1329.264237 -1336.374542 -1233.679556
131625  gdb_131626             c1c(c([nH]n1)CO)CO       2.54832    1.213630    0.862350   4.7579   71.80 -0.2264  0.0253  0.2517  1302.3449  0.136749 -455.146723 -455.137592 -455.136648 -455.181881  32.153 -1640.182397 -1649.561146 -1659.044062 -1525.488184
131626  gdb_131627                c1c(c(on1)CO)CO       2.44144    1.536450    1.000550   3.7772   67.43 -0.2512 -0.0147  0.2365  1133.5594  0.124928 -475.004562 -474.996377 -474.995433 -475.037727  30.036 -1563.246028 -1572.329849 -1581.219769 -1454.038754
131627  gdb_131628             C(c1c(nn[nH]1)CO)O       1.98531    1.581640    0.935250   2.9159   66.89 -0.2506 -0.0068  0.2438  1201.7796  0.125461 -471.189904 -471.181242 -471.180298 -471.224051  30.825 -1518.674691 -1527.458562 -1536.348482 -1409.723441
131628  gdb_131629                C(c1c(onn1)CO)O       1.90658    1.636910    0.955740   1.9321   63.91 -0.2696 -0.0479  0.2217  1178.6104  0.111536 -491.044314 -491.035551 -491.034607 -491.079015  30.528 -1439.586595 -1447.418534 -1455.715458 -1337.720549
131629  gdb_131630              C#Cc1c([nH]nn1)CO       2.43266    1.455580    0.917580   5.8541   72.96 -0.2346 -0.0080  0.2266  1180.6100  0.100702 -432.826968 -432.818566 -432.817622 -432.860982  29.883 -1427.947558 -1435.118103 -1442.822031 -1332.539834
131630  gdb_131631                 C#Cc1c(onn1)CO       2.24392    1.730900    0.993190   3.0719   69.45 -0.2579 -0.0518  0.2061  1090.8026  0.087034 -452.681602 -452.673382 -452.672438 -452.714984  29.508 -1349.000023 -1355.396222 -1362.507154 -1259.933278
131631  gdb_131632               C(c1c(nno1)C#N)O       2.28189    1.736590    0.997020   3.7151   63.62 -0.2926 -0.0723  0.2202  1065.7356  0.076472 -468.783037 -468.775083 -468.774139 -468.816401  27.626 -1264.047227 -1269.721163 -1276.239099 -1181.346561
131632  gdb_131633              C#Cc1c(cn[nH]1)CO       2.21487    1.493260    0.911440   2.8169   78.12 -0.2291 -0.0203  0.2088  1208.0307  0.112928 -416.788670 -416.780117 -416.779173 -416.822799  30.918 -1552.519389 -1560.484361 -1568.781285 -1450.806456
131633  gdb_131634            c1c(c([nH]n1)C#N)CO       2.27709    1.476110    0.909050   1.8953   71.74 -0.2596 -0.0443  0.2153  1184.5303  0.102682 -432.891658 -432.883482 -432.882538 -432.925589  28.736 -1468.541115 -1475.853477 -1483.557405 -1373.081308
131634  gdb_131635            c1c(c([nH]n1)C=O)CO       2.74315    1.248360    0.871620   3.1770   71.94 -0.2565 -0.0652  0.1913  1241.8523  0.113541 -453.968419 -453.960088 -453.959143 -454.002472  29.262 -1528.637652 -1536.741303 -1545.037600 -1426.621004
131635  gdb_131636           C(c1c(c(n[nH]1)O)O)O       3.26105    1.201090    0.893130   1.6006   64.70 -0.1989  0.0265  0.2254  1218.4521  0.112443 -491.086291 -491.077217 -491.076272 -491.120253  32.531 -1465.927540 -1473.564324 -1481.860621 -1363.597765
131636  gdb_131637             C(c1c([nH]nc1O)O)O       2.40493    1.577340    0.977310   1.1478   63.35 -0.2108  0.0415  0.2523  1123.9241  0.114006 -491.099144 -491.090876 -491.089932 -491.131900  31.000 -1473.992913 -1482.135470 -1490.432394 -1370.906362
131637  gdb_131638                 C#Cc1c(cno1)CO       2.24040    1.500190    0.920090   4.3480   74.64 -0.2455 -0.0455  0.2000  1186.7793  0.099720 -436.636988 -436.628652 -436.627708 -436.670840  29.799 -1469.608508 -1476.821096 -1484.525024 -1374.459318
131638  gdb_131639               c1c(c(on1)C#N)CO       2.28959    1.489620    0.919290   4.5988   68.12 -0.2783 -0.0712  0.2071  1162.8945  0.089317 -452.736813 -452.728820 -452.727876 -452.770528  27.761 -1383.645422 -1390.184066 -1397.294998 -1294.787638
131639  gdb_131640               c1c(c(on1)C=O)CO       2.69845    1.270320    0.880190   5.7561   68.12 -0.2715 -0.0831  0.1885  1221.0441  0.099922 -473.810434 -473.802179 -473.801235 -473.844442  28.531 -1441.771581 -1449.034370 -1456.738298 -1346.464259
131640  gdb_131641                 C#Cc1c(nno1)CO       2.19880    1.550500    0.950750   2.8380   70.90 -0.2666 -0.0706  0.1961  1149.6919  0.087653 -452.680487 -452.672351 -452.671407 -452.714068  28.983 -1348.300350 -1354.749260 -1361.860192 -1259.358480
131641  gdb_131642               C(c1c(onn1)C#N)O       2.24163    1.765550    0.996820   2.7556   64.11 -0.2968 -0.0919  0.2049  1066.2701  0.076898 -468.777101 -468.769256 -468.768312 -468.810566  27.153 -1260.322334 -1266.064668 -1272.582604 -1177.685046
131642  gdb_131643               C(c1c(onn1)C=O)O       2.01717    1.743700    0.955750   3.6432   63.24 -0.2805 -0.0992  0.1813  1122.9888  0.087924 -489.853665 -489.845659 -489.844714 -489.887050  27.775 -1320.295251 -1326.825110 -1333.935414 -1230.974365
131643  gdb_131644              c1c(c2n(n1)CC2)CO       2.96246    1.404440    0.994210   2.7690   76.65 -0.2262  0.0324  0.2586  1167.5573  0.137950 -417.981709 -417.973640 -417.972695 -418.015551  29.154 -1673.310479 -1683.356271 -1692.838559 -1558.046489
131644  gdb_131645                C1Cn2c1c(nn2)CO       4.02423    1.188270    0.950900   5.5520   72.39 -0.2480  0.0004  0.2484  1196.5716  0.126085 -434.020697 -434.012875 -434.011931 -434.054574  28.133 -1549.171629 -1558.483235 -1567.373155 -1440.306975
131645  gdb_131646               OCC1=CC(=N)C=NN1       3.71707    1.127930    0.888320   3.0737   78.54 -0.2066 -0.0303  0.1764  1252.0638  0.126769 -434.068229 -434.060274 -434.059330 -434.101075  29.904 -1578.998387 -1588.226534 -1597.116454 -1469.486771
131646  gdb_131647               OCC1=CC(=N)C=NO1       3.60584    1.150700    0.911670   1.2123   74.50 -0.2443 -0.0607  0.1836  1222.7031  0.113010 -453.912055 -453.904109 -453.903165 -453.945099  29.223 -1493.268735 -1501.613977 -1509.910901 -1390.618930
131647  gdb_131648               OCC1=CC(=N)N=NN1       3.87243    1.131000    0.899980   4.6920   74.63 -0.2243 -0.0548  0.1695  1223.3673  0.113980 -450.094172 -450.086184 -450.085240 -450.127368  29.330 -1446.673681 -1454.991941 -1463.288865 -1343.759068
131648  gdb_131649               OCC1=CC(=N)N=NO1       3.73628    1.130460    0.903460   1.2383   72.84 -0.2510 -0.0888  0.1622  1213.3777  0.098971 -469.949443 -469.940971 -469.940027 -469.983412  29.995 -1368.125870 -1375.251862 -1382.955790 -1272.433885
131649  gdb_131650               OCC1=CC(=N)NN=C1       2.94614    1.265660    0.890240   3.5201   77.81 -0.2065 -0.0450  0.1616  1239.4081  0.125913 -434.069581 -434.061390 -434.060446 -434.102770  30.310 -1579.846779 -1588.926834 -1597.816754 -1470.550399
131650  gdb_131651               OCC1=CC(=N)NN=N1       3.78820    1.144210    0.907950   2.0006   73.97 -0.2415 -0.0772  0.1643  1219.5008  0.114050 -450.097972 -450.090130 -450.089186 -450.130848  29.088 -1449.058216 -1457.468091 -1465.765015 -1345.942799
131651  gdb_131652               OCC1=CC(=N)ON=C1       3.02972    1.252040    0.890840   5.0791   73.96 -0.2347 -0.0671  0.1676  1223.6366  0.112203 -453.918059 -453.909895 -453.908951 -453.951325  29.658 -1497.036299 -1505.244744 -1513.541668 -1394.525801
131652  gdb_131653               OCC1=CC(=N)ON=N1       3.05829    1.256990    0.899140   2.3914   69.95 -0.2599 -0.0958  0.1641  1200.8228  0.099554 -469.952745 -469.944648 -469.943704 -469.985872  29.349 -1370.197904 -1377.559213 -1385.263141 -1273.977557
131653  gdb_131654              C#Cc1cc([nH]n1)CO       6.84482    0.852730    0.766070   4.3875   78.49 -0.2264  0.0003  0.2267  1408.7998  0.112921 -416.790129 -416.781651 -416.780707 -416.823687  30.866 -1553.434925 -1561.446960 -1569.743884 -1451.363684
131654  gdb_131655              c1c([nH]nc1C#N)CO       4.47505    0.933310    0.782840   7.9688   72.07 -0.2617 -0.0265  0.2352  1355.2127  0.102543 -432.891935 -432.883772 -432.882828 -432.925872  28.735 -1468.714935 -1476.035455 -1483.739383 -1373.258893
131655  gdb_131656                 C#Cc1cc(on1)CO       4.57182    0.931740    0.783130   2.2498   73.79 -0.2596 -0.0377  0.2218  1366.5381  0.099760 -436.638922 -436.630672 -436.629728 -436.672372  29.835 -1470.822110 -1478.088664 -1485.792592 -1375.420662
131656  gdb_131657                 c1c(onc1C#N)CO       4.59457    0.932310    0.783520   4.7657   67.69 -0.2865 -0.0630  0.2235  1337.7872  0.089402 -452.740427 -452.732544 -452.731600 -452.773658  27.765 -1385.913240 -1392.520910 -1399.631842 -1296.751741
131657  gdb_131658                 c1c(=O)cnoc1CO       3.64474    1.145740    0.909180   2.3847   68.21 -0.2536 -0.0727  0.1809  1202.4527  0.100538 -473.806992 -473.799152 -473.798208 -473.840043  28.406 -1439.611695 -1447.134900 -1454.838828 -1343.703847
131658  gdb_131659               OCC1=CC(=O)N=NO1       1.72911    0.960180    0.628140   3.3570   62.35 -0.2658 -0.0644  0.2014  1622.4534  0.082060 -489.943463 -489.932043 -489.931098 -489.986668  33.814 -1376.644304 -1381.031847 -1388.142152 -1293.485557
131659  gdb_131660              c1c(cn[nH]c1=O)CO       2.99289    1.259560    0.891410   4.9295   71.63 -0.2347 -0.0546  0.1802  1217.2162  0.114043 -453.976856 -453.968913 -453.967969 -454.009871  29.013 -1533.931945 -1542.279070 -1550.575994 -1431.263943
131660  gdb_131661               OCC1=CC(=O)NN=N1       3.05534    1.267190    0.904260   1.7173   67.30 -0.2594 -0.0793  0.1801  1188.6674  0.101801 -470.003802 -469.996115 -469.995170 -470.036435  28.134 -1402.236631 -1409.855218 -1417.558519 -1305.706294
131661  gdb_131662                 c1c(cnoc1=O)CO       3.04705    1.252670    0.892660   6.9674   67.79 -0.2648 -0.0791  0.1858  1201.8265  0.100098 -473.819299 -473.811335 -473.810391 -473.852362  28.632 -1447.334448 -1454.779843 -1462.483771 -1351.434130
131662  gdb_131663               OCC1=CC(=O)ON=N1       3.82181    1.139180    0.911090   3.4469   64.26 -0.2825 -0.1127  0.1698  1183.5620  0.087709 -489.850941 -489.843093 -489.842149 -489.883996  28.053 -1318.585917 -1325.214922 -1332.325854 -1229.057953
131663  gdb_131664              c1c([nH]nc1C=O)CO       5.10459    0.869820    0.754810   6.7659   72.01 -0.2444 -0.0440  0.2003  1416.1464  0.113079 -453.963012 -453.954565 -453.953621 -453.997425  29.469 -1525.244711 -1533.275571 -1541.572495 -1423.453966
131664  gdb_131665                 c1c(onc1C=O)CO       5.22705    0.871380    0.755370   4.3679   66.88 -0.2690 -0.0754  0.1936  1397.9516  0.099839 -473.811871 -473.803617 -473.802673 -473.845727  28.626 -1442.673311 -1449.936728 -1457.640656 -1347.270608
131665  gdb_131666               c1c([nH]nc1CO)CO       5.14066    0.841500    0.741550   2.4680   72.40 -0.2282  0.0263  0.2545  1484.0273  0.136616 -455.150289 -455.141129 -455.140185 -455.185331  32.306 -1642.420094 -1651.780646 -1661.263562 -1527.653090
131666  gdb_131667                  c1c(noc1CO)CO       3.47222    0.943470    0.774400   1.5579   68.04 -0.2592 -0.0155  0.2437  1421.1479  0.123805 -475.004104 -474.995253 -474.994309 -475.038958  31.160 -1562.958629 -1571.624528 -1580.514448 -1454.811218
131667  gdb_131668                 c1cnn(c1CO)C=O       2.73961    1.336220    0.903230   5.0557   71.15 -0.2559 -0.0491  0.2068  1200.3701  0.112982 -453.966519 -453.958271 -453.957327 -453.999975  29.083 -1527.445385 -1535.601119 -1543.898043 -1425.054114
131668  gdb_131669                 OCC1=CC=NNC1=N       2.71377    1.465230    0.957090   0.4381   76.88 -0.2095 -0.0461  0.1634  1160.1180  0.126314 -434.074238 -434.066197 -434.065253 -434.106987  30.099 -1582.769088 -1591.943270 -1600.833190 -1473.196604
131669  gdb_131670              c1cn[nH]c(=O)c1CO       2.73712    1.466210    0.960410   2.1359   71.33 -0.2354 -0.0554  0.1800  1140.4399  0.114391 -453.981126 -453.973282 -453.972338 -454.013833  28.811 -1536.611409 -1545.020657 -1553.317581 -1433.750133
131670  gdb_131671                 OCC1=CC=NOC1=N       2.77538    1.451750    0.958790   2.9634   72.93 -0.2381 -0.0686  0.1695  1144.4706  0.112548 -453.922261 -453.914204 -453.913260 -453.955204  29.505 -1499.673091 -1507.948680 -1516.245604 -1396.959908
131671  gdb_131672                 c1cnoc(=O)c1CO       2.79680    1.457320    0.963780   4.7457   67.48 -0.2652 -0.0804  0.1848  1124.0945  0.100391 -473.822877 -473.814995 -473.814051 -473.855703  28.468 -1449.579675 -1457.076526 -1464.780454 -1353.530638
131672  gdb_131673               c1c(cn(n1)C=O)CO       4.84346    0.910060    0.776910   3.5327   71.85 -0.2607 -0.0513  0.2094  1377.5301  0.113309 -453.969365 -453.961247 -453.960303 -454.002876  28.856 -1529.231275 -1537.468586 -1545.765510 -1426.874517
131673  gdb_131674                 c1c(nnn1C=O)CO       5.17302    0.926510    0.789650   5.3763   67.71 -0.2673 -0.0673  0.2000  1343.0572  0.100402 -470.002438 -469.994191 -469.993247 -470.036254  28.432 -1401.380709 -1408.647891 -1416.351819 -1305.592715
131674  gdb_131675                c1c(nnc(n1)O)CO       5.09354    1.042460    0.870050   3.5486   67.16 -0.2357 -0.0697  0.1660  1235.2826  0.101517 -470.014761 -470.006897 -470.005953 -470.048192  28.266 -1409.113503 -1416.621020 -1424.324948 -1313.083918
131675  gdb_131676               c1c(n(nn1)C=O)CO       2.77532    1.333380    0.905770   6.5626   66.74 -0.2716 -0.0710  0.2006  1182.3527  0.100421 -469.997745 -469.989504 -469.988560 -470.031339  28.422 -1398.435809 -1405.706756 -1413.410684 -1302.508509
131676  gdb_131677                 OCC1=CN=NNC1=N       2.69167    1.494290    0.966580   2.2490   72.91 -0.2339 -0.0652  0.1687  1134.7674  0.113824 -450.098029 -450.090046 -450.089102 -450.130833  29.341 -1449.093984 -1457.415380 -1465.712304 -1345.933386
131677  gdb_131678            c1c(c(=O)[nH]nn1)CO       2.71537    1.494120    0.969560   2.2175   67.45 -0.2574 -0.0748  0.1827  1115.6056  0.101805 -470.003387 -469.995578 -469.994634 -470.036178  28.120 -1401.976215 -1409.518246 -1417.222174 -1305.545025
131678  gdb_131679                 OCC1=CN=NOC1=N       2.71486    1.489000    0.967330   3.2353   69.61 -0.2601 -0.0918  0.1683  1119.6835  0.099493 -469.954156 -469.945928 -469.944984 -469.987322  29.523 -1371.083320 -1378.362424 -1386.066352 -1274.887445
131679  gdb_131680               c1c(c(=O)onn1)CO       2.74058    1.493360    0.972430   4.5881   64.08 -0.2780 -0.1031  0.1749  1099.3157  0.087317 -489.853049 -489.845006 -489.844062 -489.886066  28.458 -1319.908706 -1326.415347 -1333.526278 -1230.356896
131680  gdb_131681              C#Cc1c(c[nH]n1)CO       2.25088    1.502600    0.906150   2.3719   76.29 -0.2284 -0.0042  0.2243  1205.5640  0.112761 -416.787955 -416.779369 -416.778425 -416.822160  31.048 -1552.070720 -1560.014984 -1568.311908 -1450.405477
131681  gdb_131682            c1c(c(n[nH]1)C#N)CO       2.28183    1.496680    0.908950   5.4614   70.25 -0.2600 -0.0280  0.2320  1180.0111  0.102658 -432.893315 -432.885149 -432.884204 -432.927187  28.755 -1469.580897 -1476.899535 -1484.602835 -1374.084068
131682  gdb_131683            c1c(c(n[nH]1)C=O)CO       2.69513    1.256740    0.861690   5.0944   70.52 -0.2465 -0.0473  0.1992  1247.8102  0.113186 -453.962552 -453.954139 -453.953194 -453.996502  29.522 -1524.956057 -1533.008252 -1541.304549 -1422.874775
131683  gdb_131684             c1c(c(n[nH]1)CO)CO       1.98974    1.544190    0.913990   1.8520   70.70 -0.2316  0.0236  0.2551  1235.5458  0.136845 -455.150649 -455.141537 -455.140593 -455.185686  32.327 -1642.645997 -1652.036669 -1661.519585 -1527.875856
131684  gdb_131685                 OCC1=CNN=CC1=N       2.64825    1.480520    0.955210   2.4899   77.39 -0.2029 -0.0268  0.1761  1161.6079  0.126495 -434.068243 -434.060122 -434.059178 -434.101127  30.228 -1579.007172 -1588.131153 -1597.021073 -1469.519401
131685  gdb_131686                 OCC1=CNN=NC1=N       2.75986    1.475180    0.967060   4.1965   73.50 -0.2202 -0.0504  0.1698  1134.2209  0.113753 -450.094596 -450.086483 -450.085539 -450.127672  29.650 -1446.939745 -1455.179566 -1463.476490 -1343.949830
131686  gdb_131687                 C#Cc1c(con1)CO       2.26281    1.494500    0.905120   4.1963   71.81 -0.2600 -0.0350  0.2250  1192.4943  0.099648 -436.635240 -436.626865 -436.625921 -436.669036  29.917 -1468.511622 -1475.699738 -1483.403666 -1373.327292
131687  gdb_131688               c1c(c(no1)C#N)CO       2.29472    1.488610    0.908000   4.8879   66.09 -0.2810 -0.0609  0.2200  1167.2400  0.089298 -452.736904 -452.728891 -452.727947 -452.770472  27.847 -1383.702526 -1390.228619 -1397.339551 -1294.752497
131688  gdb_131689               c1c(c(no1)C=O)CO       2.70850    1.252080    0.860850   5.7013   65.75 -0.2687 -0.0750  0.1937  1235.5441  0.099714 -473.806537 -473.798184 -473.797240 -473.840536  28.716 -1439.326178 -1446.527472 -1454.231400 -1344.013209
131689  gdb_131690                c1c(c(no1)CO)CO       1.99106    1.547020    0.914220   2.8284   66.69 -0.2523 -0.0087  0.2436  1220.4245  0.123818 -475.000733 -474.991859 -474.990914 -475.035357  31.192 -1560.843296 -1569.494763 -1578.384055 -1452.551558
131690  gdb_131691                 OCC1=CON=CC1=N       2.63669    1.485930    0.955960   1.5958   72.69 -0.2356 -0.0540  0.1817  1146.9997  0.112965 -453.911670 -453.903662 -453.902718 -453.944614  29.308 -1493.027144 -1501.333480 -1509.630404 -1390.314588
131691  gdb_131692               c1c(=O)c(con1)CO       2.65443    1.485100    0.957950   2.6591   67.11 -0.2519 -0.0665  0.1853  1128.5836  0.100528 -473.806890 -473.798974 -473.798029 -473.839864  28.460 -1439.547689 -1447.023204 -1454.726504 -1343.591523
131692  gdb_131693                 OCC1=CON=NC1=N       2.70948    1.483760    0.964460   2.6195   69.99 -0.2451 -0.0794  0.1657  1122.7956  0.099452 -469.947551 -469.939286 -469.938342 -469.980910  29.639 -1366.938623 -1374.194509 -1381.898437 -1270.863857
131693  gdb_131694                 OCC1=CON=NC1=O       3.10309    0.716480    0.605080   4.5123   62.67 -0.2589 -0.0559  0.2031  1703.4918  0.082106 -489.928817 -489.917062 -489.916117 -489.972703  33.961 -1367.453808 -1371.631135 -1378.741439 -1284.722394
131694  gdb_131695               OCC1=NC(=N)C=NO1       2.92920    1.391390    0.948860   2.7616   69.30 -0.2766 -0.0774  0.1993  1147.7940  0.100834 -469.973956 -469.966105 -469.965161 -470.007125  28.225 -1383.507998 -1391.023673 -1398.727601 -1287.314006
131695  gdb_131696               OCC1=NC(=N)N=NO1       2.23853    0.856260    0.658150   2.1813   62.65 -0.2615 -0.0552  0.2064  1592.4840  0.081928 -486.117539 -486.105753 -486.104809 -486.159998  34.988 -1325.003451 -1329.160698 -1336.271630 -1241.016392
131696  gdb_131697               OCC1=NC(=N)NN=C1       2.97312    1.327710    0.923100   4.4865   74.08 -0.2247 -0.0673  0.1575  1191.6450  0.113462 -450.111749 -450.103590 -450.102646 -450.145217  29.519 -1457.703407 -1465.914362 -1474.211286 -1354.959476
131697  gdb_131698               OCC1=NC(=N)NN=N1       2.97529    1.395480    0.955520   3.6599   70.01 -0.2656 -0.0993  0.1663  1139.4135  0.101647 -466.151378 -466.143616 -466.142672 -466.184201  28.276 -1333.966790 -1341.537686 -1349.241614 -1237.195489
131698  gdb_131699               OCC1=NC(=N)ON=C1       2.98651    1.358300    0.939080   3.2162   70.05 -0.2676 -0.1030  0.1646  1155.4043  0.100268 -469.969730 -469.961884 -469.960940 -470.002943  28.405 -1380.856145 -1388.374958 -1396.078886 -1284.689763
131699  gdb_131700               OCC1=NC(=N)ON=N1       3.03010    1.373840    0.950790   1.4205   66.76 -0.2871 -0.1244  0.1627  1130.4202  0.087241 -486.003890 -485.995851 -485.994907 -486.037785  28.356 -1253.687681 -1260.196204 -1267.307136 -1164.326634
131700  gdb_131701              C#Cc1nc([nH]n1)CO       6.86316    0.890130    0.791840   4.0002   73.35 -0.2393 -0.0104  0.2289  1353.5661  0.101101 -432.852720 -432.844261 -432.843317 -432.887199  29.786 -1444.107169 -1451.241947 -1458.945875 -1348.991238
131701  gdb_131702                 C#Cc1nc(on1)CO       4.22584    1.018530    0.826690   1.0003   68.91 -0.2764 -0.0541  0.2222  1288.9155  0.087967 -452.702608 -452.694439 -452.693495 -452.736085  28.772 -1362.181477 -1368.609679 -1375.720611 -1273.174345
131702  gdb_131703               C(c1nc(no1)C#N)O       4.29334    1.009680    0.824670   3.7138   62.98 -0.3067 -0.0804  0.2264  1266.6668  0.077547 -468.800801 -468.793001 -468.792057 -468.834073  26.762 -1275.194297 -1280.964870 -1287.482806 -1192.435900
131703  gdb_131704               c1c(=O)nc(on1)CO       2.95355    1.386570    0.949150   2.3642   63.35 -0.2764 -0.0901  0.1863  1128.1966  0.088310 -489.871191 -489.863399 -489.862455 -489.904471  27.453 -1331.292974 -1337.957120 -1345.068052 -1241.906199
131704  gdb_131705               OCC1=NC(=O)N=NO1       2.31748    0.849740    0.647500   1.5197   57.25 -0.2752 -0.0531  0.2221  1584.1758  0.071360 -506.027211 -506.015816 -506.014872 -506.070159  32.747 -1280.592757 -1284.106807 -1290.624743 -1203.650113
131705  gdb_131706            c1c(nc(=O)[nH]n1)CO       2.95406    1.371790    0.942240   4.0681   68.03 -0.2679 -0.0909  0.1770  1147.1043  0.102280 -470.031737 -470.024181 -470.023237 -470.064308  27.644 -1419.766095 -1427.466886 -1435.170814 -1323.196853
131706  gdb_131707            C(c1nc(=O)[nH]nn1)O       3.02616    1.389220    0.957740   2.4807   64.22 -0.2759 -0.1100  0.1659  1117.8524  0.089652 -486.058790 -486.051224 -486.050280 -486.091452  27.089 -1288.137925 -1294.943260 -1302.054192 -1198.003160
131707  gdb_131708               c1c(nc(=O)on1)CO       3.07303    1.315310    0.926380   7.0376   64.18 -0.2723 -0.1018  0.1704  1154.6406  0.087664 -489.862656 -489.854708 -489.853763 -489.896134  27.845 -1325.937185 -1332.503439 -1339.613743 -1236.674657
131708  gdb_131709               C(c1nc(=O)onn1)O       3.12942    1.336000    0.941730   5.4089   60.76 -0.2819 -0.1235  0.1584  1125.3260  0.074889 -505.897725 -505.889733 -505.888789 -505.931422  27.559 -1199.339126 -1204.988590 -1211.506526 -1116.591397
131709  gdb_131710               C(c1nc(no1)C=O)O       6.57742    0.860810    0.782390   3.3961   61.96 -0.2795 -0.0885  0.1910  1355.8007  0.088224 -489.875288 -489.867126 -489.866182 -489.909492  27.580 -1333.863878 -1340.295846 -1347.406778 -1245.056922
131710  gdb_131711                C(c1nc(on1)CO)O       3.18846    1.066810    0.829140   1.0464   63.24 -0.2864 -0.0337  0.2526  1321.6088  0.112076 -491.071155 -491.062409 -491.061465 -491.105778  30.132 -1456.429564 -1464.272171 -1472.569095 -1354.514572
131711  gdb_131712                c1c(nnc(n1)CO)O       5.09536    1.048050    0.878140   2.8875   67.67 -0.2521 -0.0827  0.1694  1226.4617  0.101542 -470.015474 -470.007787 -470.006843 -470.048426  28.114 -1409.560917 -1417.179503 -1424.883431 -1313.230755
131712  gdb_131713               c1nc(n(n1)C=O)CO       2.08138    1.813040    1.009630   3.3500   65.57 -0.2820 -0.0649  0.2171  1094.7334  0.102069 -470.031886 -470.024019 -470.023075 -470.064904  27.683 -1419.859594 -1427.365229 -1435.069157 -1323.570848
131713  gdb_131714                 OCC1=NC=NNC1=N       2.72404    1.533570    0.987100   3.3691   73.14 -0.2366 -0.0753  0.1613  1115.9705  0.114366 -450.125934 -450.118144 -450.117200 -450.158510  28.998 -1466.604622 -1475.047128 -1483.344052 -1363.300953
131714  gdb_131715            c1nc(c(=O)[nH]n1)CO       2.78524    1.503560    0.982330   0.3553   67.74 -0.2478 -0.0749  0.1730  1107.3223  0.102134 -470.022893 -470.015131 -470.014187 -470.055631  28.046 -1414.216406 -1421.787929 -1429.491857 -1317.751957
131715  gdb_131716                 OCC1=NC=NOC1=N       2.79056    1.514200    0.987500   1.1010   68.95 -0.2703 -0.0991  0.1713  1101.8255  0.100542 -469.972455 -469.964593 -469.963649 -470.005378  28.448 -1382.566107 -1390.074880 -1397.778808 -1286.217747
131716  gdb_131717               c1nc(c(=O)on1)CO       2.80738    1.517770    0.991130   2.3348   63.95 -0.2815 -0.1133  0.1682  1083.0858  0.088308 -489.869910 -489.862194 -489.861250 -489.902685  27.498 -1330.489135 -1337.200971 -1344.311903 -1240.785468
131717  gdb_131718                 c1cn(nc1CO)C=O       4.80866    0.939830    0.798980   3.6530   72.47 -0.2622 -0.0462  0.2161  1350.1006  0.112877 -453.971226 -453.962995 -453.962051 -454.005007  29.116 -1530.399070 -1538.565472 -1546.862396 -1428.211739
131718  gdb_131719                 c1nc(nn1C=O)CO       5.08508    0.943760    0.816480   3.6770   67.12 -0.2773 -0.0693  0.2080  1314.6991  0.101711 -470.032376 -470.024432 -470.023488 -470.065806  27.738 -1420.167074 -1427.624391 -1435.328319 -1324.136861
131719  gdb_131720               c1c(nn(n1)C=O)CO       6.61170    0.878650    0.783870   4.9122   68.63 -0.2764 -0.0645  0.2119  1356.3752  0.101225 -470.012086 -470.003953 -470.003008 -470.046095  27.979 -1407.434916 -1414.773634 -1422.476934 -1311.768031
131720  gdb_131721               C(c1nnn(n1)C=O)O       6.55236    0.890540    0.808730   2.5089   63.63 -0.2942 -0.0941  0.2001  1317.8311  0.089079 -486.047762 -486.039814 -486.038869 -486.081453  27.075 -1281.217756 -1287.783382 -1294.893687 -1191.728697
131721  gdb_131722                c1c2n(nc1CO)CC2       5.41174    1.013520    0.885470   1.8208   77.61 -0.2278  0.0319  0.2597  1294.3232  0.137725 -417.984011 -417.975919 -417.974974 -418.017578  29.344 -1674.755005 -1684.786364 -1694.268652 -1559.318449
131722  gdb_131723                C1Cn2c1nc(n2)CO       5.36375    1.066120    0.920760   5.0030   72.18 -0.2504  0.0129  0.2632  1235.8997  0.126474 -434.047436 -434.039627 -434.038683 -434.080786  28.029 -1565.950592 -1575.270356 -1584.160276 -1456.755241
131723  gdb_131724             C(c1[nH]c(nn1)CO)O       3.07778    1.101500    0.834220   4.8155   67.73 -0.2380  0.0231  0.2611  1327.0630  0.124682 -471.209016 -471.200019 -471.199075 -471.243873  31.323 -1530.667643 -1539.241299 -1548.131219 -1422.161925
131724  gdb_131725                C(c1nnc(o1)CO)O       4.04070    0.927450    0.827830   0.4705   64.23 -0.2795 -0.0270  0.2524  1363.1273  0.112455 -491.078668 -491.069963 -491.069019 -491.113738  29.917 -1461.144039 -1469.012374 -1477.309298 -1359.509544
131725  gdb_131726              C#Cc1cc(n[nH]1)CO       4.60450    0.926860    0.784340   0.8493   79.67 -0.2303 -0.0181  0.2121  1383.0458  0.112793 -416.790798 -416.782258 -416.781314 -416.824656  31.019 -1553.854729 -1561.827858 -1570.124782 -1451.971740
131726  gdb_131727              c1c(n[nH]c1C#N)CO       4.54037    0.937070    0.785990   3.7962   73.00 -0.2615 -0.0426  0.2189  1349.4375  0.102527 -432.893817 -432.885643 -432.884698 -432.927588  28.845 -1469.895907 -1477.209524 -1484.912825 -1374.335699
131727  gdb_131728               OCC1=NNC(=N)C=C1       4.78625    1.019290    0.844750   3.3086   78.72 -0.2063 -0.0482  0.1581  1303.1442  0.125617 -434.066044 -434.057800 -434.056856 -434.099475  30.422 -1577.627279 -1586.674077 -1595.563997 -1468.482757
131728  gdb_131729               OCC1=NNC(=N)C=N1       4.81391    1.052240    0.890980   1.5382   74.34 -0.2292 -0.0828  0.1464  1242.7188  0.114544 -450.121550 -450.113686 -450.112742 -450.154511  29.067 -1463.853623 -1472.249693 -1480.546617 -1360.791545
131729  gdb_131730               OCC1=NNC(=N)N=C1       4.96988    1.038950    0.863930   4.3617   74.60 -0.2189 -0.0733  0.1456  1263.9170  0.113870 -450.117009 -450.108815 -450.107871 -450.151188  29.317 -1461.004104 -1469.193097 -1477.490021 -1358.706332
131730  gdb_131731              c1cc(=O)[nH]nc1CO       4.80938    1.020830    0.846530   4.7646   72.46 -0.2331 -0.0586  0.1745  1277.3215  0.113715 -453.972705 -453.964693 -453.963749 -454.006081  29.119 -1531.327155 -1539.630982 -1547.927906 -1428.885684
131731  gdb_131732            c1c(=O)[nH]nc(n1)CO       4.98640    1.043680    0.867680   3.0326   68.55 -0.2479 -0.0808  0.1671  1237.5481  0.101812 -470.019532 -470.011675 -470.010731 -470.052501  28.280 -1412.107348 -1419.619258 -1427.323186 -1315.787854
131732  gdb_131733            c1c(n[nH]c(=O)n1)CO       5.01913    1.035390    0.862940   5.4762   68.32 -0.2516 -0.0823  0.1693  1241.9396  0.101744 -470.019175 -470.011229 -470.010284 -470.052913  28.156 -1411.883327 -1419.339389 -1427.042690 -1316.046388
131733  gdb_131734              c1c(n[nH]c1C=O)CO       5.19254    0.888130    0.767310   2.7858   72.79 -0.2550 -0.0629  0.1921  1394.3408  0.113373 -453.972035 -453.963670 -453.962726 -454.006096  29.382 -1530.906724 -1538.989040 -1547.285964 -1428.895096
131734  gdb_131735           C(c1c(c([nH]n1)O)O)O       3.04495    1.328130    0.955720   1.3145   63.87 -0.1965  0.0258  0.2223  1152.8938  0.113379 -491.086026 -491.077494 -491.076550 -491.119048  31.686 -1465.761250 -1473.738144 -1482.035068 -1362.841616
131735  gdb_131736                C#Cc1c[nH]nc1CO       2.31084    1.476790    0.907130   3.7911   76.13 -0.2310 -0.0068  0.2243  1204.2414  0.112746 -416.793576 -416.784968 -416.784023 -416.827465  31.169 -1555.597949 -1563.528407 -1571.824704 -1453.734413
131736  gdb_131737            c1c(c(n[nH]1)CO)C#N       2.00910    1.766490    0.993410   5.8700   70.29 -0.2644 -0.0240  0.2404  1117.6982  0.103046 -432.897654 -432.889617 -432.888673 -432.931571  28.584 -1472.303659 -1479.703245 -1487.407173 -1376.835067
131737  gdb_131738            c1c(c(n[nH]1)CO)C=O       1.96060    1.695660    0.945070   3.6947   69.76 -0.2451 -0.0432  0.2019  1167.8656  0.113943 -453.972004 -453.963823 -453.962879 -454.005377  29.264 -1530.887272 -1539.085049 -1547.381973 -1428.443917
131738  gdb_131739                 OCC1=NNC=CC1=N       2.64347    1.521900    0.971580   3.0643   77.68 -0.2050 -0.0192  0.1858  1151.4513  0.126125 -434.064512 -434.056395 -434.055451 -434.097369  30.418 -1576.665936 -1585.792427 -1594.682347 -1467.161223
131739  gdb_131740              C#Cc1c(n[nH]n1)CO       2.35666    1.479540    0.919520   1.3654   72.02 -0.2493 -0.0307  0.2186  1178.9022  0.101425 -432.831372 -432.823078 -432.822133 -432.865152  29.675 -1430.711107 -1437.949424 -1445.652724 -1335.156547
131740  gdb_131741            C(c1c(n[nH]n1)C#N)O       2.03980    1.806980    1.007720   5.1999   66.19 -0.2828 -0.0507  0.2321  1088.2920  0.091294 -448.933062 -448.925205 -448.924261 -448.966893  27.404 -1345.918326 -1352.541684 -1359.652616 -1256.773143
131741  gdb_131742            C(c1c(n[nH]n1)C=O)O       2.00508    1.711380    0.956930   3.8931   65.65 -0.2552 -0.0619  0.1933  1140.9930  0.102102 -470.006312 -469.998260 -469.997315 -470.039768  28.148 -1403.811679 -1411.201225 -1418.904526 -1307.797782
131742  gdb_131743             C(c1c(n[nH]n1)CO)O       2.27419    1.615600    1.020840   2.6104   66.44 -0.2620 -0.0116  0.2505  1121.4020  0.126644 -471.198694 -471.190492 -471.189547 -471.231736  30.051 -1524.190496 -1533.263021 -1542.152313 -1414.545848
131743  gdb_131744                 C#Cc1cc(no1)CO       4.75890    0.930540    0.792490   2.7122   76.10 -0.2476 -0.0433  0.2043  1359.5477  0.099612 -436.639114 -436.630780 -436.629836 -436.672749  29.910 -1470.942592 -1478.156435 -1485.860363 -1375.657233
131744  gdb_131745                 c1c(noc1C#N)CO       4.69519    0.938840    0.794290   5.3348   69.31 -0.2836 -0.0696  0.2140  1327.5836  0.089196 -452.738893 -452.730898 -452.729954 -452.772429  27.872 -1384.950641 -1391.488030 -1398.598962 -1295.980533
131745  gdb_131746               OCC1=NOC(=N)C=C1       4.64741    1.055970    0.865070   2.5558   74.44 -0.2481 -0.0810  0.1670  1259.5754  0.112155 -453.921752 -453.913596 -453.912651 -453.955020  29.658 -1499.353689 -1507.567155 -1515.863451 -1396.844447
131746  gdb_131747               OCC1=NOC(=N)C=N1       4.81513    1.076230    0.884560   1.0306   70.22 -0.2675 -0.1018  0.1657  1222.7116  0.100188 -469.968497 -469.960352 -469.959408 -470.002078  28.822 -1380.082426 -1387.413614 -1395.117542 -1284.146968
131747  gdb_131748               OCC1=NOC(=N)N=C1       4.95425    1.048230    0.869860   5.3495   70.44 -0.2540 -0.0941  0.1599  1242.9729  0.099835 -469.957579 -469.949401 -469.948456 -469.991847  28.862 -1373.231283 -1380.541763 -1388.245063 -1277.726923
131748  gdb_131749                 C#Cc1nc(no1)CO       4.45910    0.996410    0.835070   2.7386   70.46 -0.2803 -0.0683  0.2120  1287.9016  0.088396 -452.702393 -452.694382 -452.693438 -452.735676  28.495 -1362.046563 -1368.573911 -1375.684843 -1272.917694
131749  gdb_131750               C(c1nc(on1)C#N)O       4.49423    0.990950    0.834320   2.2114   64.25 -0.3024 -0.0964  0.2060  1264.5236  0.077781 -468.797629 -468.789927 -468.788982 -468.830762  26.642 -1273.203838 -1279.035907 -1285.553215 -1190.358218
131750  gdb_131751                 c1cc(=O)onc1CO       4.80074    1.034150    0.855400   6.7979   68.52 -0.2646 -0.0828  0.1817  1253.9004  0.099774 -473.814133 -473.806107 -473.805163 -473.847347  28.795 -1444.092737 -1451.499226 -1459.203154 -1348.287173
131751  gdb_131752               c1c(=O)onc(n1)CO       4.86484    1.071720    0.883440   2.3049   64.30 -0.2783 -0.1175  0.1608  1202.8614  0.088065 -489.865354 -489.857456 -489.856512 -489.898456  27.834 -1327.630204 -1334.227834 -1341.338766 -1238.131733
131752  gdb_131753               c1c(noc(=O)n1)CO       5.01381    1.046900    0.870760   6.9887   64.35 -0.2737 -0.1071  0.1666  1220.5414  0.087729 -489.859244 -489.851262 -489.850317 -489.892980  27.852 -1323.796124 -1330.341043 -1337.451347 -1234.695494
131753  gdb_131754                 c1c(noc1C=O)CO       5.25037    0.889050    0.772270   5.2327   68.75 -0.2714 -0.0809  0.1905  1377.6388  0.099832 -473.814148 -473.805875 -473.804931 -473.848084  28.622 -1444.102149 -1451.353643 -1459.057571 -1348.749647
131754  gdb_131755               C(c1nc(on1)C=O)O       5.00015    0.936380    0.809610   2.5161   63.15 -0.2947 -0.1063  0.1883  1313.1493  0.088497 -489.876505 -489.868495 -489.867550 -489.910118  27.413 -1334.627557 -1341.154905 -1348.265210 -1245.449743
131755  gdb_131756                   C#Cc1conc1CO       2.28975    1.478410    0.904590   2.9493   71.86 -0.2520 -0.0339  0.2181  1193.1074  0.099676 -436.641155 -436.632818 -436.631874 -436.674657  30.013 -1472.223338 -1479.435299 -1487.139227 -1376.854520
131756  gdb_131757               c1c(c(no1)CO)C#N       2.04347    1.752620    0.993860   2.6910   66.15 -0.2865 -0.0531  0.2334  1101.0067  0.089765 -452.743378 -452.735528 -452.734584 -452.776771  27.652 -1387.765019 -1394.393396 -1401.504328 -1298.705177
131757  gdb_131758               c1c(c(no1)CO)C=O       1.96197    1.691940    0.944470   1.5063   65.33 -0.2621 -0.0639  0.1982  1154.3626  0.100519 -473.818226 -473.810127 -473.809183 -473.851657  28.445 -1446.661131 -1454.021812 -1461.725740 -1350.991736
131758  gdb_131759                 OCC1=NOC=CC1=N       2.60663    1.549290    0.977540   4.3447   72.66 -0.2496 -0.0576  0.1920  1128.6567  0.112547 -453.915354 -453.907155 -453.906211 -453.950182  29.447 -1495.338887 -1503.525369 -1511.822293 -1393.808558
131759  gdb_131760                 c1conc(c1=O)CO       2.66006    1.527970    0.976330   0.8941   67.48 -0.2503 -0.0627  0.1876  1116.1091  0.100189 -473.804273 -473.796371 -473.795427 -473.837147  28.638 -1437.905498 -1445.389798 -1453.093726 -1341.886581
131760  gdb_131761                 OCC1=NOC=NC1=N       2.72703    1.538730    0.990360   2.5705   67.82 -0.2742 -0.0677  0.2064  1100.8028  0.101079 -469.976171 -469.968243 -469.967299 -470.009226  28.393 -1384.897930 -1392.365287 -1400.069215 -1288.632402
131761  gdb_131762               c1nc(=O)c(no1)CO       2.77359    1.531230    0.992600   1.3820   62.72 -0.2641 -0.0753  0.1888  1085.2381  0.088421 -489.863346 -489.855533 -489.854589 -489.896359  27.619 -1326.370166 -1333.021134 -1340.132066 -1236.815846
131762  gdb_131763                 C#Cc1c(non1)CO       1.96661    1.815620    1.001360   2.4686   67.99 -0.2778 -0.0640  0.2138  1104.3530  0.087898 -452.661217 -452.653131 -452.652187 -452.694804  28.805 -1336.208252 -1342.688537 -1349.799469 -1247.270146
131763  gdb_131764               C(c1c(non1)C#N)O       2.05855    1.796760    1.009480   3.2584   62.42 -0.3116 -0.0896  0.2220  1073.1217  0.077397 -468.759853 -468.752125 -468.751181 -468.793145  26.834 -1249.499058 -1255.314812 -1261.832748 -1166.753212
131764  gdb_131765               C(c1c(non1)C=O)O       2.49354    1.645470    1.030230   1.6865   61.64 -0.2896 -0.1042  0.1853  1057.1796  0.088911 -489.843814 -489.836279 -489.835335 -489.876273  26.921 -1314.113660 -1320.939075 -1328.050007 -1224.211701
131765  gdb_131766                C(c1c(non1)CO)O       2.27263    1.611540    1.017900   2.9363   62.86 -0.2812 -0.0505  0.2308  1109.3840  0.112877 -491.031359 -491.023280 -491.022336 -491.064334  29.373 -1431.457216 -1439.718372 -1448.015296 -1328.508089
131766  gdb_131767                 OCC1=NON=CC1=N       2.70978    1.503590    0.972810   3.2893   69.78 -0.2642 -0.0764  0.1878  1119.5615  0.099853 -469.918960 -469.910966 -469.910022 -469.951977  28.953 -1348.997513 -1356.423454 -1364.127382 -1252.708139
131767  gdb_131768               c1c(=O)c(non1)CO       2.69318    1.516580    0.977150   1.0830   64.24 -0.2708 -0.1034  0.1674  1097.0143  0.087567 -489.814897 -489.807029 -489.806084 -489.847825  28.029 -1295.967982 -1302.584437 -1309.694742 -1206.360325
131768  gdb_131769                 OCC1=NON=NC1=N       2.77699    1.510010    0.984950   1.2829   66.19 -0.2789 -0.1034  0.1754  1090.1782  0.086938 -485.957544 -485.949400 -485.948456 -485.991071  28.795 -1224.605149 -1231.047784 -1238.158716 -1135.013179
131769  gdb_131770               C(c1c(=O)nnon1)O       2.81794    1.505590    0.987270   3.1746   60.99 -0.2658 -0.1126  0.1532  1074.8047  0.074169 -505.841308 -505.833211 -505.832266 -505.874885  28.169 -1163.936951 -1169.520526 -1176.037835 -1081.113921
131770  gdb_131771                OCC1CC2=CC=NN12       3.11405    1.502840    1.104700   3.0735   74.77 -0.2435  0.0195  0.2629  1078.0937  0.138684 -417.987607 -417.980082 -417.979138 -418.020230  28.395 -1677.011527 -1687.398684 -1696.881600 -1560.982603
131771  gdb_131772                OCC1CC2=CN=NN12       3.27936    1.424310    1.065290   4.7531   70.99 -0.2583  0.0016  0.2599  1087.0818  0.126314 -434.021198 -434.013687 -434.012743 -434.053881  27.740 -1549.486011 -1558.992772 -1567.882692 -1439.872111
131772  gdb_131773                OCC1CC2=NC=NN12       3.24325    1.470550    1.100800   2.6333   69.90 -0.2610  0.0071  0.2681  1063.1204  0.126964 -434.045191 -434.037728 -434.036784 -434.078018  27.433 -1564.541834 -1574.078716 -1582.968636 -1455.018296
131773  gdb_131774                OCC1CN2N=CC=C12       3.55463    1.256390    0.988780   1.4420   75.14 -0.2407  0.0225  0.2632  1168.6910  0.138365 -417.982765 -417.974970 -417.974026 -418.015842  28.781 -1673.973129 -1684.190858 -1693.673774 -1558.229094
131774  gdb_131775                OCC1CN2N=CN=C12       3.47061    1.341250    1.034750   2.7520   70.15 -0.2601  0.0089  0.2690  1112.2397  0.126969 -434.041840 -434.034242 -434.033298 -434.074909  27.521 -1562.439052 -1571.891220 -1580.781140 -1453.067371
131775  gdb_131776                OCC1CN2N=NC=C12       3.61193    1.247730    0.986130   3.8584   71.15 -0.2573  0.0009  0.2582  1151.6557  0.126189 -434.016657 -434.009006 -434.008062 -434.049505  27.949 -1546.636493 -1556.055403 -1564.945323 -1437.126132
131776  gdb_131777             c1c(c([nH]n1)CCO)O       3.08233    0.990920    0.793920   3.1629   71.18 -0.2109  0.0202  0.2311  1394.6836  0.136332 -455.149609 -455.140374 -455.139430 -455.184753  32.776 -1641.993388 -1651.306876 -1660.789792 -1527.290390
131777  gdb_131778             C(CO)c1c(nn[nH]1)O       3.23385    0.986790    0.801780   2.4834   67.68 -0.2251 -0.0035  0.2216  1368.5114  0.125118 -471.196705 -471.187994 -471.187050 -471.231282  31.120 -1522.942380 -1531.695503 -1540.585423 -1414.260959
131778  gdb_131779                C(CO)c1c(nno1)O       3.30328    0.989800    0.799300   2.4672   65.00 -0.2411 -0.0394  0.2017  1356.6955  0.111254 -491.051344 -491.042591 -491.041647 -491.085949  30.614 -1443.997983 -1451.836198 -1460.133122 -1342.071696
131779  gdb_131780             c1c(c([nH]n1)O)CCO       3.13552    1.277380    0.949750   4.2021   70.53 -0.1996  0.0474  0.2469  1194.3627  0.137996 -455.165824 -455.157590 -455.156646 -455.198973  31.090 -1652.168446 -1662.110071 -1671.592987 -1536.213568
131780  gdb_131781               c1c([nH]nc1O)CCO       5.30593    0.746680    0.692360   2.2009   71.36 -0.2174  0.0270  0.2445  1577.0947  0.136798 -455.162924 -455.153933 -455.152989 -455.197797  32.419 -1650.348670 -1659.815271 -1669.298187 -1535.475617
131781  gdb_131782                  c1c(onc1O)CCO       6.02454    0.746920    0.698930   1.6168   68.17 -0.2490 -0.0024  0.2466  1550.5063  0.123960 -475.016641 -475.007978 -475.007034 -475.051013  31.036 -1570.825709 -1579.609580 -1588.499500 -1462.375839
131782  gdb_131783                  c1c(nncn1)CCO       4.76431    0.885250    0.796320   1.5040   73.35 -0.2391 -0.0750  0.1641  1391.3498  0.125382 -434.068684 -434.060509 -434.059565 -434.102779  29.007 -1579.283903 -1588.373999 -1597.263919 -1470.556046
131783  gdb_131784                  c1c(ncnn1)CCO       4.88689    0.872470    0.788010   2.8626   73.47 -0.2388 -0.0736  0.1652  1399.5481  0.125492 -434.069534 -434.061386 -434.060442 -434.103486  28.947 -1579.817286 -1588.924324 -1597.814244 -1470.999695
131784  gdb_131785                  c1c(nnnn1)CCO       4.91671    0.877870    0.794530   4.0807   69.95 -0.2572 -0.0923  0.1650  1374.4519  0.111718 -450.063057 -450.054754 -450.053810 -450.097364  28.930 -1427.148739 -1435.269333 -1443.566257 -1324.931288
131785  gdb_131786             c1c(c(n[nH]1)O)CCO       3.29597    0.993180    0.808850   2.0063   70.54 -0.2190  0.0258  0.2447  1373.0390  0.137076 -455.161441 -455.152552 -455.151608 -455.195723  32.396 -1649.418074 -1658.948681 -1668.431597 -1534.174164
131786  gdb_131787                c1c(c(no1)O)CCO       3.31682    0.989810    0.807010   1.5929   66.73 -0.2534 -0.0050  0.2484  1358.4278  0.124322 -475.012138 -475.003590 -475.002646 -475.046198  30.903 -1568.000036 -1576.856071 -1585.745991 -1459.354383
131787  gdb_131788             C(CO)c1[nH]nc(n1)O       4.75721    0.802220    0.718720   2.7232   67.02 -0.2331  0.0107  0.2437  1504.5699  0.125793 -471.230075 -471.221451 -471.220507 -471.264546  30.891 -1543.882356 -1552.690072 -1561.579992 -1435.134418
131788  gdb_131789                C(CO)c1nc(no1)O       5.83375    0.779650    0.724420   2.8892   63.50 -0.2633 -0.0197  0.2436  1489.9585  0.112454 -491.083079 -491.074534 -491.073590 -491.117835  29.894 -1463.911981 -1471.880718 -1480.177642 -1362.080448
131789  gdb_131790                  c1cnnc(n1)CCO       5.06072    0.903250    0.775390   3.2409   72.98 -0.2380 -0.0746  0.1634  1399.4979  0.124998 -434.068988 -434.060794 -434.059850 -434.102960  29.197 -1579.474666 -1588.552839 -1597.442759 -1470.669625
131790  gdb_131791                  c1nc(nnn1)CCO       5.25793    0.898790    0.776880   3.1922   68.50 -0.2562 -0.0951  0.1611  1376.8551  0.112328 -450.094197 -450.085936 -450.084992 -450.128534  28.685 -1446.689369 -1454.836318 -1463.133242 -1344.490743
131791  gdb_131792         C(CO)c1[nH]c(=O)[nH]n1       6.57956    0.755470    0.683390   3.1138   66.99 -0.2216  0.0213  0.2429  1548.3097  0.125160 -471.244991 -471.236072 -471.235128 -471.280087  31.326 -1553.242280 -1561.864881 -1570.754801 -1444.886536
131792  gdb_131793               c1c(n[nH]c1O)CCO       5.13129    0.754700    0.693290   3.3823   71.01 -0.2170  0.0396  0.2565  1572.7299  0.136374 -455.157477 -455.148342 -455.147398 -455.192327  32.768 -1646.930628 -1656.306868 -1665.789784 -1532.043143
131793  gdb_131794             c1c(c(n[nH]1)CCO)O       3.02769    1.302300    0.963650   2.0673   71.06 -0.1964  0.0319  0.2282  1186.7758  0.137746 -455.161116 -455.152779 -455.151835 -455.194284  31.555 -1649.214134 -1659.091125 -1668.574041 -1533.271178
131794  gdb_131795             C(CO)c1c(n[nH]n1)O       3.30554    1.017940    0.823240   2.0316   66.84 -0.2333  0.0006  0.2339  1338.6543  0.125264 -471.202647 -471.193842 -471.192897 -471.237086  31.305 -1526.671039 -1535.365176 -1544.254468 -1417.903021
131795  gdb_131796                OCCC1=NOC(=N)O1       6.57628    0.778710    0.702320   3.0168   65.05 -0.2533 -0.0081  0.2452  1512.1832  0.111561 -491.066279 -491.057746 -491.056801 -491.100719  29.870 -1453.369830 -1461.346097 -1469.642393 -1351.340004
131796  gdb_131797            C(CO)c1[nH]c(=O)on1       6.72075    0.758750    0.687590   4.8373   63.41 -0.2564 -0.0012  0.2552  1525.9814  0.112314 -491.101249 -491.092660 -491.091715 -491.135834  30.031 -1475.313820 -1483.254946 -1491.551242 -1373.374983
131797  gdb_131798               C(CO)c1noc(=O)o1       6.68224    0.775770    0.701110   4.3052   59.89 -0.2845 -0.0171  0.2674  1488.8939  0.099691 -510.973226 -510.964909 -510.963964 -511.007517  28.652 -1407.249173 -1414.472429 -1422.175730 -1311.863413
131798  gdb_131799                 c1cn[nH]c1CCCO       5.40746    0.653350    0.628380   3.7117   78.26 -0.2316  0.0257  0.2573  1769.0923  0.160807 -419.225117 -419.215941 -419.214997 -419.260896  32.580 -1825.708570 -1836.836815 -1847.505723 -1698.289103
131799  gdb_131800                    c1cnoc1CCCO       5.49379    0.669760    0.638170   3.9641   75.13 -0.2519 -0.0071  0.2448  1726.2545  0.147588 -439.078511 -439.069532 -439.068588 -439.113850  31.562 -1745.982924 -1756.346235 -1766.422147 -1625.024917
131800  gdb_131801               c1c([nH]nn1)CCCO       5.65602    0.651190    0.622480   5.7902   74.38 -0.2501  0.0023  0.2525  1750.6330  0.148687 -435.261342 -435.252326 -435.251381 -435.296906  31.550 -1699.835912 -1710.175378 -1720.250663 -1578.658904
131801  gdb_131802                  c1c(onn1)CCCO       6.34825    0.653840    0.599380   4.9064   70.95 -0.2684 -0.0338  0.2346  1749.4924  0.134934 -455.120156 -455.111171 -455.110227 -455.155557  31.144 -1623.511365 -1632.981731 -1642.464647 -1508.969637
131802  gdb_131803               c1c(cn[nH]1)CCCO       5.43569    0.636630    0.615070   2.9411   77.85 -0.2330  0.0262  0.2591  1798.0915  0.160765 -419.222618 -419.213433 -419.212489 -419.258419  32.623 -1824.140425 -1835.263022 -1845.931930 -1696.734763
131803  gdb_131804               c1c(nn[nH]1)CCCO       5.53656    0.653470    0.631900   4.2849   74.42 -0.2500  0.0018  0.2518  1743.2072  0.148602 -435.261804 -435.252797 -435.251853 -435.297346  31.638 -1700.125821 -1710.470935 -1720.546847 -1578.935008
131804  gdb_131805                  c1c(con1)CCCO       5.51427    0.635470    0.609780   4.3190   73.98 -0.2546 -0.0087  0.2459  1783.7373  0.147649 -439.072957 -439.063991 -439.063047 -439.108316  31.529 -1742.497739 -1752.869208 -1762.945120 -1621.552282
131805  gdb_131806                  c1c(nno1)CCCO       6.16294    0.652040    0.596180   4.0462   70.21 -0.2674 -0.0357  0.2318  1756.8348  0.134985 -455.117126 -455.108176 -455.107232 -455.152580  31.079 -1621.610013 -1631.102341 -1640.585257 -1507.101543
131806  gdb_131807               c1nc([nH]n1)CCCO       5.78809    0.659920    0.625880   1.9099   73.77 -0.2557  0.0119  0.2676  1739.1044  0.149674 -435.290442 -435.281556 -435.280612 -435.326021  31.182 -1718.096424 -1728.517466 -1738.593378 -1596.928829
131807  gdb_131808                  c1nc(on1)CCCO       5.65528    0.678840    0.649980   3.0836   70.47 -0.2760 -0.0225  0.2536  1683.7413  0.136169 -455.143799 -455.134951 -455.134006 -455.179451  30.381 -1638.347560 -1647.903895 -1657.386183 -1523.963337
131808  gdb_131809                 c1c[nH]nc1CCCO       5.45892    0.652650    0.626280   1.3794   78.18 -0.2400  0.0276  0.2676  1772.8707  0.160688 -419.225721 -419.216567 -419.215623 -419.261283  32.709 -1826.087586 -1837.229635 -1847.898543 -1698.531949
131809  gdb_131810               c1[nH]nc(n1)CCCO       5.63044    0.670190    0.639630   1.9286   73.93 -0.2565  0.0121  0.2686  1720.0220  0.149316 -435.289601 -435.280656 -435.279711 -435.324891  31.394 -1717.568689 -1727.952708 -1738.027993 -1596.219744
131810  gdb_131811               c1c(n[nH]n1)CCCO       5.56232    0.648340    0.631700   1.6676   73.91 -0.2586 -0.0006  0.2579  1747.0712  0.149348 -435.267535 -435.258564 -435.257620 -435.303199  31.351 -1703.722076 -1714.089779 -1724.165691 -1582.607818
131811  gdb_131812               C(Cc1n[nH]nn1)CO       5.69418    0.664870    0.645000   2.4959   70.20 -0.2688 -0.0245  0.2443  1697.1119  0.137123 -451.308236 -451.299406 -451.298461 -451.343830  30.379 -1580.658148 -1590.225150 -1599.707439 -1465.877339
131812  gdb_131813                    c1conc1CCCO       5.59405    0.651540    0.621300   2.8138   74.27 -0.2613 -0.0061  0.2552  1756.5038  0.147567 -439.076811 -439.067855 -439.066910 -439.112087  31.624 -1744.916159 -1755.293903 -1765.369187 -1623.918618
131813  gdb_131814                  c1nc(no1)CCCO       5.72117    0.668410    0.637210   1.5639   70.05 -0.2698 -0.0230  0.2468  1702.4841  0.136209 -455.142292 -455.133525 -455.132581 -455.177301  30.404 -1637.401904 -1647.009067 -1656.491983 -1522.614193
131814  gdb_131815                  c1c(non1)CCCO       5.65337    0.649660    0.621110   4.5185   70.43 -0.2773 -0.0415  0.2358  1736.6030  0.135496 -455.100944 -455.092095 -455.091151 -455.136283  30.684 -1611.455662 -1621.011369 -1630.494285 -1496.875029
131815  gdb_131816                  C(Cc1nnon1)CO       5.73129    0.665690    0.637420   3.9305   67.01 -0.2782 -0.0688  0.2095  1685.3196  0.123115 -471.145833 -471.137067 -471.136123 -471.180995  30.059 -1491.019742 -1499.738352 -1508.628272 -1382.705414
131816  gdb_131817                  c1cnn(c1)CCCO       5.38288    0.686660    0.658480   1.0981   78.29 -0.2387  0.0225  0.2613  1705.0680  0.160870 -419.221302 -419.212345 -419.211401 -419.256584  31.994 -1823.314623 -1834.580292 -1845.249200 -1695.583284
131817  gdb_131818                  c1cn(nn1)CCCO       5.53079    0.676960    0.659450   3.0793   74.16 -0.2574  0.0001  0.2575  1687.9848  0.148803 -435.257636 -435.248810 -435.247866 -435.292899  31.047 -1697.510364 -1707.969056 -1718.044968 -1576.144476
131818  gdb_131819                  c1ncn(n1)CCCO       5.64016    0.686650    0.660200   4.2822   73.76 -0.2606  0.0104  0.2710  1678.0978  0.149430 -435.282769 -435.273924 -435.272980 -435.317965  30.752 -1713.281548 -1723.728317 -1733.804229 -1591.873616
131819  gdb_131820                    c1nncn1CCCO       5.54908    0.666660    0.651030   7.1665   73.16 -0.2473  0.0184  0.2657  1702.4563  0.148602 -435.270227 -435.261219 -435.260274 -435.306171  31.162 -1705.411330 -1715.755816 -1725.831100 -1584.472775
131820  gdb_131821                    c1nnnn1CCCO       5.69397    0.677710    0.657000   4.6803   69.87 -0.2827 -0.0160  0.2667  1665.7945  0.136756 -451.298833 -451.290090 -451.289146 -451.334156  30.103 -1574.757681 -1584.379276 -1593.862192 -1459.806817
131821  gdb_131822                  c1cnn(n1)CCCO       5.44345    0.697240    0.679440   1.6977   74.75 -0.2567  0.0002  0.2569  1658.3102  0.149117 -435.264728 -435.255811 -435.254867 -435.300681  30.831 -1701.960658 -1712.362247 -1722.438159 -1581.027751
131822  gdb_131823                  c1nnn(n1)CCCO       5.77273    0.694420    0.669830   3.8492   70.59 -0.2802 -0.0223  0.2579  1643.5468  0.137136 -451.304102 -451.295362 -451.294418 -451.339411  29.867 -1578.064026 -1587.687504 -1597.170420 -1463.104377
131823  gdb_131824                  C(Cn1nnnn1)CO       5.81109    0.689230    0.675240   6.1017   66.76 -0.2884 -0.0437  0.2446  1622.0428  0.124204 -467.325257 -467.316519 -467.315575 -467.361105  29.278 -1442.734807 -1451.470360 -1460.360280 -1334.490760
131824  gdb_131825                c1c(cn(n1)CCO)O       5.21072    0.776490    0.721040   0.7222   71.77 -0.2099  0.0204  0.2303  1530.1863  0.136536 -455.146109 -455.137150 -455.136206 -455.180756  32.111 -1639.797106 -1649.283787 -1658.766703 -1524.782237
131825  gdb_131826                  c1c(nnn1CCO)O       5.42318    0.783920    0.729040   1.7887   67.94 -0.2283 -0.0039  0.2244  1498.0129  0.124889 -471.192319 -471.183720 -471.182776 -471.226673  30.750 -1520.190126 -1529.013530 -1537.903450 -1411.368770
131826  gdb_131827                  c1cn(nc1O)CCO       4.36784    0.839030    0.743140   1.3298   71.73 -0.2157  0.0241  0.2397  1482.7567  0.136962 -455.157881 -455.149171 -455.148226 -455.192189  31.715 -1647.184142 -1656.827073 -1666.309361 -1531.956547
131827  gdb_131828                  c1nc(nn1CCO)O       4.77371    0.832480    0.745570   1.7839   67.19 -0.2340  0.0086  0.2426  1460.9642  0.125771 -471.222937 -471.214442 -471.213498 -471.257071  30.329 -1539.403196 -1548.291861 -1557.181781 -1430.443789
131828  gdb_131829              c1n[nH]c(=O)n1CCO       2.95737    1.283050    0.954650   3.1541   66.19 -0.2178  0.0218  0.2396  1184.7381  0.125827 -471.238571 -471.230087 -471.229142 -471.272564  30.289 -1549.213672 -1558.109240 -1566.998532 -1440.165785
131829  gdb_131830                  OCCN1C=NOC1=N       2.94293    1.293650    0.967520   4.1870   67.71 -0.2193  0.0077  0.2269  1178.9086  0.124728 -471.187626 -471.179172 -471.178227 -471.221808  30.340 -1517.245226 -1526.159619 -1535.048911 -1408.315939
131830  gdb_131831                 c1noc(=O)n1CCO       3.00838    1.284800    0.961350   5.8809   62.65 -0.2500 -0.0015  0.2485  1164.2476  0.112939 -491.094403 -491.086219 -491.085275 -491.128197  28.999 -1471.017893 -1479.213161 -1487.510084 -1368.582696
131831  gdb_131832                c1c(nn(n1)CCO)O       4.73616    0.838040    0.755270   2.0269   68.05 -0.2315 -0.0006  0.2309  1453.3794  0.125153 -471.198579 -471.189889 -471.188944 -471.233311  30.618 -1524.118332 -1532.884633 -1541.773925 -1415.534175
131832  gdb_131833                  c1cnn(c1O)CCO       2.97834    1.298290    0.941110   4.4184   71.39 -0.2275  0.0257  0.2532  1204.4413  0.137425 -455.158666 -455.150272 -455.149328 -455.192378  31.052 -1647.676737 -1657.517960 -1667.000876 -1532.075146
131833  gdb_131834                c1nc(n(n1)CCO)O       3.33489    1.054420    0.849170   1.1533   66.28 -0.2404  0.0232  0.2636  1306.4706  0.125820 -471.223750 -471.215202 -471.214257 -471.258151  30.316 -1539.913361 -1548.768768 -1557.658061 -1431.121498
131834  gdb_131835            c1[nH]c(=O)n(n1)CCO       3.10796    1.273580    0.944580   3.4527   67.15 -0.2289  0.0012  0.2302  1185.5179  0.126287 -471.241231 -471.233109 -471.232164 -471.274738  29.697 -1550.882846 -1560.005572 -1568.894864 -1441.529990
131835  gdb_131836                  OCCN1N=COC1=N       2.78064    1.340450    1.077640   0.7061   67.58 -0.2109  0.0084  0.2193  1128.4253  0.124611 -471.199260 -471.190679 -471.189735 -471.233835  30.422 -1524.545666 -1533.380365 -1542.270285 -1415.862989
131836  gdb_131837               c1nn(c(=O)o1)CCO       2.81906    1.343730    1.094070   1.8034   62.38 -0.2404  0.0014  0.2417  1103.7928  0.112936 -491.107806 -491.099482 -491.098538 -491.142291  29.021 -1479.428396 -1487.535812 -1495.832736 -1377.426808
131837  gdb_131838                C(CO)n1nc(nn1)O       5.04021    0.834980    0.755800   1.6714   64.20 -0.2583 -0.0261  0.2322  1433.8533  0.113492 -487.241539 -487.233172 -487.232228 -487.275714  29.398 -1402.471947 -1410.551753 -1418.848677 -1299.915641
131838  gdb_131839                c1c(n(nn1)CCO)O       3.24112    1.074450    0.861560   3.1783   67.02 -0.2359  0.0101  0.2460  1293.4892  0.124604 -471.187188 -471.178419 -471.177475 -471.221769  31.012 -1516.970377 -1525.687105 -1534.577025 -1408.291466
131839  gdb_131840                  OCCN1N=NNC1=N       3.12168    1.271900    0.939170   2.9108   68.78 -0.2236 -0.0282  0.1955  1192.8766  0.125442 -467.347849 -467.339408 -467.338464 -467.381874  30.534 -1456.911491 -1465.833414 -1474.723334 -1347.523494
131840  gdb_131841            C(CO)n1c(=O)[nH]nn1       3.14173    1.270580    0.944840   1.1905   63.67 -0.2569 -0.0364  0.2205  1170.4449  0.113890 -487.257517 -487.249459 -487.248515 -487.291091  28.921 -1412.498286 -1420.771992 -1429.068916 -1309.564847
131841  gdb_131842                  OCCN1N=NOC1=N       2.77838    1.356420    1.080530   2.9661   64.54 -0.2437 -0.0358  0.2079  1108.3356  0.111903 -487.208006 -487.199504 -487.198560 -487.242498  29.799 -1381.429688 -1389.424780 -1397.721704 -1279.072302
131842  gdb_131843               C(CO)n1c(=O)onn1       2.81039    1.361790    1.100090   3.9412   59.39 -0.2787 -0.0454  0.2333  1082.4105  0.100063 -507.112597 -507.104325 -507.103381 -507.147171  28.465 -1333.830620 -1341.081487 -1348.785415 -1238.262255
131843  gdb_131844              c1[nH]c(=NCCO)on1       5.75951    0.793650    0.714410   4.5577   70.46 -0.2302 -0.0081  0.2220  1509.1321  0.124539 -471.181503 -471.172968 -471.172024 -471.216297  30.385 -1513.402988 -1522.266553 -1531.156473 -1404.857737
131844  gdb_131845           C(CO)N=c1[nH]nn[nH]1       5.72752    0.784670    0.714460   1.5074   70.13 -0.2262 -0.0272  0.1990  1506.8176  0.124860 -467.341578 -467.332833 -467.331889 -467.376172  30.837 -1452.976382 -1461.707542 -1470.597462 -1343.945438
131845  gdb_131846                 c1noc(=NCCO)o1       5.83960    0.800100    0.719280   3.0954   66.19 -0.2529 -0.0249  0.2280  1485.3534  0.112132 -491.050972 -491.042763 -491.041819 -491.085477  28.863 -1443.764550 -1451.944129 -1460.241053 -1341.775512
131846  gdb_131847                 C(CO)N=c1onno1       5.97594    0.792710    0.715490   1.5593   63.01 -0.2645 -0.0769  0.1876  1471.1077  0.099090 -507.055100 -507.046899 -507.045955 -507.089595  28.462 -1297.750735 -1305.046155 -1312.750083 -1202.132796
131847  gdb_131848                 c1cn[nH]c1NCCO       5.50500    0.764680    0.694450   4.8474   75.79 -0.1933  0.0448  0.2381  1582.5629  0.149673 -435.269705 -435.260844 -435.259900 -435.304164  32.205 -1705.083770 -1715.520500 -1725.596412 -1583.213365
131848  gdb_131849                    c1cnoc1NCCO       5.73954    0.785660    0.706110   4.7217   73.74 -0.2026  0.0206  0.2231  1540.8688  0.136586 -455.128209 -455.119548 -455.118604 -455.162630  31.151 -1628.564695 -1638.238374 -1647.721290 -1513.408008
131849  gdb_131850               c1c([nH]nn1)NCCO       5.65881    0.763320    0.694660   6.9807   72.14 -0.2094  0.0201  0.2295  1558.5524  0.137536 -451.305799 -451.297119 -451.296175 -451.340145  31.193 -1579.128909 -1588.790037 -1598.272953 -1463.564969
131850  gdb_131851                  c1c(onn1)NCCO       5.94825    0.772520    0.697280   6.3916   70.95 -0.2168 -0.0078  0.2090  1532.0651  0.123590 -471.172243 -471.163406 -471.162462 -471.206843  31.236 -1507.592255 -1516.266312 -1525.156232 -1398.925266
131851  gdb_131852               c1c(cn[nH]1)NCCO       5.49169    0.753750    0.684060   3.0597   75.65 -0.1843  0.0328  0.2171  1597.5978  0.149729 -435.263747 -435.254904 -435.253960 -435.298335  32.162 -1701.345071 -1711.793096 -1721.869008 -1579.555615
131852  gdb_131853               c1c(nn[nH]1)NCCO       5.58241    0.770040    0.696770   4.7226   72.18 -0.1990  0.0102  0.2092  1556.1631  0.137572 -451.307328 -451.298664 -451.297720 -451.341686  31.136 -1580.088370 -1589.759539 -1599.242455 -1464.531960
131853  gdb_131854                  c1c(con1)NCCO       5.55122    0.748370    0.681680   5.3508   71.68 -0.2065  0.0011  0.2076  1583.9208  0.136648 -455.115637 -455.107064 -455.106120 -455.149887  30.948 -1620.675652 -1630.404551 -1639.887467 -1505.411661
131854  gdb_131855                  c1c(nno1)NCCO       5.60527    0.766880    0.695010   5.6254   68.52 -0.2165 -0.0276  0.1890  1540.7364  0.124203 -471.162016 -471.153497 -471.152553 -471.196307  30.312 -1501.174720 -1510.048325 -1518.938245 -1392.313832
131855  gdb_131856               c1nc([nH]n1)NCCO       5.65237    0.790710    0.712510   5.4330   71.54 -0.2110  0.0393  0.2503  1528.7056  0.138379 -451.338542 -451.329862 -451.328918 -451.372911  30.902 -1599.675436 -1609.336564 -1618.819480 -1484.125928
131856  gdb_131857                  c1nc(on1)NCCO       5.90696    0.798490    0.717540   4.5569   68.83 -0.2289  0.0110  0.2399  1502.2902  0.125428 -471.199215 -471.190760 -471.189815 -471.233516  29.839 -1524.517428 -1533.431193 -1542.320486 -1415.662814
131857  gdb_131858                 c1c[nH]nc1NCCO       5.45231    0.772990    0.695160   1.3256   75.94 -0.1871  0.0372  0.2243  1579.3274  0.149590 -435.271906 -435.263022 -435.262078 -435.306491  32.263 -1706.464917 -1716.887214 -1726.963126 -1584.673578
131858  gdb_131859               c1[nH]nc(n1)NCCO       5.69745    0.789340    0.710980   1.0715   71.71 -0.2001  0.0245  0.2247  1533.3645  0.138338 -451.340060 -451.331426 -451.330482 -451.374334  30.954 -1600.627994 -1610.317988 -1619.800904 -1485.018874
131859  gdb_131860               c1c(n[nH]n1)NCCO       5.63234    0.771210    0.696740   2.6211   71.79 -0.2033  0.0100  0.2132  1554.1182  0.138264 -451.313615 -451.304951 -451.304006 -451.348027  30.917 -1584.033519 -1593.704688 -1603.186976 -1468.510995
131860  gdb_131861               C(CO)Nc1n[nH]nn1       5.91187    0.786790    0.709670   2.5004   68.26 -0.2193 -0.0133  0.2060  1512.2689  0.126226 -467.358004 -467.349529 -467.348585 -467.392314  29.889 -1463.283845 -1472.184432 -1481.074352 -1354.074688
131861  gdb_131862                    c1conc1NCCO       5.57792    0.767730    0.690430   4.2954   72.13 -0.2147  0.0069  0.2217  1566.2009  0.136649 -455.124222 -455.115589 -455.114645 -455.158713  30.984 -1626.062817 -1635.754066 -1645.236982 -1510.950056
131862  gdb_131863                  c1nc(no1)NCCO       5.81134    0.784720    0.707570   2.6153   67.94 -0.2268 -0.0059  0.2209  1519.3238  0.125372 -471.194837 -471.186416 -471.185472 -471.229018  29.825 -1521.770193 -1530.705294 -1539.595214 -1412.840279
131863  gdb_131864                  c1c(non1)NCCO       5.68476    0.766350    0.690850   6.0582   68.41 -0.2316 -0.0285  0.2030  1544.3272  0.124605 -471.148074 -471.139574 -471.138630 -471.182500  30.048 -1492.425990 -1501.311517 -1510.201437 -1383.649815
131864  gdb_131865                  C(CO)Nc1nnon1       5.85162    0.782790    0.706590   5.2959   64.89 -0.2450 -0.0532  0.1918  1501.1831  0.112398 -487.197341 -487.188970 -487.188026 -487.231532  29.349 -1374.737305 -1382.814600 -1391.111524 -1272.191039
131865  gdb_131866                 c1cn[nH]c1OCCO       3.73483    1.057570    0.892900   2.7934   70.92 -0.2184  0.0331  0.2515  1282.2072  0.137474 -455.144886 -455.136481 -455.135537 -455.178803  30.780 -1639.029663 -1648.863984 -1658.346900 -1523.556711
131866  gdb_131867                    c1cnoc1OCCO       5.59301    0.815620    0.745600   2.0232   68.54 -0.2351  0.0027  0.2378  1471.9028  0.124065 -475.001272 -474.992892 -474.991948 -475.035694  29.813 -1561.181524 -1570.142980 -1579.032900 -1452.763029
131867  gdb_131868                  c1c(onn1)OCCO       5.78874    0.800150    0.735850   3.0763   65.73 -0.2500 -0.0292  0.2208  1464.6803  0.110900 -491.042567 -491.033947 -491.033003 -491.077183  29.981 -1438.490336 -1446.412010 -1454.708934 -1336.570952
131868  gdb_131869               c1c(cn[nH]1)OCCO       5.48885    0.782530    0.716560   1.7861   71.10 -0.2165  0.0184  0.2349  1529.3269  0.137357 -455.140308 -455.131802 -455.130858 -455.174679  30.785 -1636.156926 -1645.927869 -1655.410785 -1520.968864
131869  gdb_131870               c1c(nn[nH]1)OCCO       5.65117    0.804480    0.736210   3.6069   67.78 -0.2321 -0.0066  0.2255  1480.5702  0.125267 -471.183646 -471.175313 -471.174368 -471.217919  29.759 -1514.747740 -1523.738062 -1532.627354 -1405.875556
131870  gdb_131871                  c1c(con1)OCCO       5.55183    0.773550    0.710970   2.5902   67.23 -0.2406 -0.0141  0.2265  1521.3731  0.124101 -474.989917 -474.981604 -474.980659 -475.024125  29.718 -1554.056159 -1563.059658 -1571.948951 -1445.503377
131871  gdb_131872                  c1c(nno1)OCCO       5.65942    0.796800    0.730690   2.3996   64.36 -0.2498 -0.0457  0.2041  1471.7804  0.111638 -491.035368 -491.027077 -491.026133 -491.069865  29.118 -1433.972899 -1442.101023 -1450.397947 -1331.978841
131872  gdb_131873                  c1nc(on1)OCCO       5.71288    0.832960    0.762250   1.4897   63.71 -0.2693 -0.0108  0.2585  1429.0286  0.112870 -491.067962 -491.059821 -491.058877 -491.102106  28.456 -1454.425927 -1462.648178 -1470.945102 -1352.210359
131873  gdb_131874                 c1c[nH]nc1OCCO       5.46923    0.810330    0.738820   3.2767   71.20 -0.2232  0.0245  0.2477  1498.2707  0.137273 -455.151154 -455.142627 -455.141683 -455.185408  30.947 -1642.962889 -1652.720654 -1662.203570 -1527.701408
131874  gdb_131875               c1[nH]nc(n1)OCCO       5.58220    0.828360    0.755460   3.9184   66.86 -0.2415  0.0075  0.2490  1454.1332  0.126095 -471.215020 -471.206780 -471.205835 -471.249047  29.417 -1534.435208 -1543.483887 -1552.373180 -1425.408656
131875  gdb_131876               c1c(n[nH]n1)OCCO       5.66687    0.802070    0.735240   1.4014   67.13 -0.2401 -0.0042  0.2359  1482.1583  0.125808 -471.190502 -471.182148 -471.181203 -471.224716  29.662 -1519.049942 -1528.027086 -1536.916378 -1410.140735
131876  gdb_131877               C(COc1n[nH]nn1)O       5.75766    0.822350    0.753030   1.7637   63.47 -0.2641 -0.0317  0.2323  1437.3129  0.113871 -487.230819 -487.222701 -487.221757 -487.264922  28.410 -1395.745051 -1403.981106 -1412.278030 -1293.143564
131877  gdb_131878                    c1conc1OCCO       5.56945    0.802650    0.734150   2.3074   67.52 -0.2580 -0.0067  0.2513  1487.6482  0.124302 -475.001499 -474.993230 -474.992286 -475.035583  29.682 -1561.323968 -1570.355078 -1579.244998 -1452.693375
131878  gdb_131879                  c1nc(no1)OCCO       5.69071    0.819010    0.749770   1.2489   63.20 -0.2734 -0.0250  0.2485  1445.2874  0.113005 -491.066819 -491.058753 -491.057809 -491.100779  28.354 -1453.708685 -1461.977998 -1470.274922 -1351.377655
131879  gdb_131880                  c1c(non1)OCCO       5.69988    0.792740    0.728300   2.6262   63.84 -0.2758 -0.0435  0.2323  1477.2220  0.112092 -491.023219 -491.015041 -491.014097 -491.057312  28.833 -1426.349292 -1434.548325 -1442.845249 -1324.101721
131880  gdb_131881                  C(COc1nnon1)O       5.76387    0.810010    0.743790   2.4176   60.25 -0.2898 -0.0728  0.2170  1436.2421  0.099836 -507.066990 -507.058920 -507.057976 -507.101035  28.033 -1305.211817 -1312.589441 -1320.293369 -1209.311499
131881  gdb_131882             Cc1cc[nH]c1N(=O)=O       2.66319    1.671150    1.033300   4.4213   75.65 -0.2427 -0.0725  0.1702  1080.9746  0.113253 -453.915585 -453.907723 -453.906779 -453.948331  28.800 -1495.483841 -1503.881794 -1512.178718 -1392.647039
131882  gdb_131883           Cc1c([nH]cn1)N(=O)=O       2.76052    1.653980    1.040880   3.1436   70.40 -0.2598 -0.0841  0.1757  1057.4440  0.101566 -469.972590 -469.964791 -469.963847 -470.005827  27.621 -1382.650821 -1390.199126 -1397.903054 -1286.499499
131883  gdb_131884                Cc1ccoc1N(=O)=O       2.68808    1.698370    1.047440   5.0146   70.82 -0.2597 -0.0823  0.1774  1057.5641  0.100384 -473.773406 -473.765646 -473.764702 -473.806438  27.652 -1418.536178 -1426.109584 -1433.813512 -1322.616407
131884  gdb_131885              Cc1c(ocn1)N(=O)=O       2.78652    1.661950    1.047790   3.0531   66.11 -0.2814 -0.0954  0.1860  1041.1891  0.088794 -489.831917 -489.824228 -489.823284 -489.865503  26.512 -1306.648186 -1313.376965 -1320.487896 -1217.453429
131885  gdb_131886           c1c[nH]c(c1N)N(=O)=O       2.77485    1.684640    1.048960   4.9114   73.86 -0.2135 -0.0617  0.1517  1043.9158  0.102451 -469.969442 -469.961902 -469.960958 -470.001343  28.855 -1380.675422 -1388.386253 -1396.090181 -1283.685749
131886  gdb_131887         c1[nH]c(c(n1)N)N(=O)=O       2.88581    1.669160    1.057880   3.4137   69.00 -0.2243 -0.0694  0.1549  1019.4558  0.090978 -486.031370 -486.023939 -486.022995 -486.063305  27.664 -1270.931628 -1277.821677 -1284.932609 -1180.340664
131887  gdb_131888              c1coc(c1N)N(=O)=O       2.80595    1.710320    1.063120   6.0381   69.31 -0.2311 -0.0697  0.1614  1020.7215  0.089820 -489.829281 -489.821948 -489.821004 -489.861169  27.487 -1304.994072 -1311.946244 -1319.057176 -1214.733805
131888  gdb_131889            c1nc(c(o1)N(=O)=O)N       2.91494    1.694040    1.071560   4.2299   64.62 -0.2420 -0.0789  0.1631   997.0829  0.078178 -505.892115 -505.884753 -505.883809 -505.924229  26.488 -1195.818801 -1201.863595 -1208.381531 -1112.077725
131889  gdb_131890           Cc1c(cc[nH]1)N(=O)=O       2.73443    1.615250    1.021770   6.2955   73.27 -0.2333 -0.0575  0.1758  1088.1236  0.113300 -453.915377 -453.907464 -453.906520 -453.948305  28.896 -1495.353319 -1503.719269 -1512.016193 -1392.630724
131890  gdb_131891              Cc1c(cco1)N(=O)=O       2.79570    1.605090    1.026080   3.9218   68.74 -0.2512 -0.0742  0.1770  1069.5648  0.100369 -473.779586 -473.771800 -473.770856 -473.812728  27.726 -1422.414183 -1429.971274 -1437.675202 -1326.563439
131891  gdb_131892           Cc1c(nc[nH]1)N(=O)=O       2.76076    1.660130    1.043330   7.3870   68.87 -0.2532 -0.0640  0.1892  1056.6647  0.101720 -469.969846 -469.962084 -469.961140 -470.002931  27.609 -1380.928936 -1388.500459 -1396.204387 -1284.682233
131892  gdb_131893              Cc1c(nco1)N(=O)=O       2.82298    1.647230    1.046920   4.9194   64.48 -0.2739 -0.0809  0.1929  1039.1317  0.088671 -489.835631 -489.827856 -489.826912 -489.872579  26.545 -1308.978754 -1315.653567 -1322.764499 -1221.893682
131893  gdb_131894           c1c[nH]c(c1N(=O)=O)N       2.84886    1.625870    1.036350   6.7047   71.49 -0.2084 -0.0520  0.1564  1052.7082  0.102454 -469.968350 -469.960820 -469.959876 -470.000304  28.760 -1379.990182 -1387.707288 -1395.411216 -1283.033767
131894  gdb_131895              c1coc(c1N(=O)=O)N       2.93185    1.618740    1.043340   4.7242   67.45 -0.2202 -0.0609  0.1593  1031.7927  0.089582 -489.837858 -489.830476 -489.829531 -489.869765  27.709 -1310.376216 -1317.297641 -1324.407945 -1220.127872
131895  gdb_131896         c1[nH]c(c(n1)N(=O)=O)N       2.87661    1.672840    1.058900   7.9582   67.52 -0.2257 -0.0579  0.1678  1020.6973  0.090982 -486.022832 -486.015537 -486.014593 -486.054687  27.381 -1265.573956 -1272.549346 -1279.660278 -1174.932791
131896  gdb_131897            c1nc(c(o1)N)N(=O)=O       2.95763    1.663750    1.065150   6.0122   63.55 -0.2382 -0.0671  0.1711  1000.8239  0.077975 -505.893351 -505.886116 -505.885172 -505.925227  26.538 -1196.594402 -1202.718890 -1209.236826 -1112.703979
131897  gdb_131898           Cc1cc([nH]c1)N(=O)=O       4.46394    1.073840    0.870280   4.8117   77.10 -0.2412 -0.0750  0.1662  1264.0834  0.113063 -453.914078 -453.906093 -453.905149 -453.947218  28.918 -1494.538185 -1502.858955 -1511.155879 -1391.948621
131898  gdb_131899              Cc1cc(oc1)N(=O)=O       4.56461    1.084860    0.881330   5.3746   71.98 -0.2593 -0.0851  0.1741  1240.2662  0.100371 -473.772178 -473.764409 -473.763464 -473.805112  27.715 -1417.765597 -1425.333355 -1433.036656 -1321.784330
131899  gdb_131900              Cc1coc(n1)N(=O)=O       4.48588    1.144220    0.916860   5.2044   67.08 -0.2755 -0.0995  0.1760  1186.9745  0.088529 -489.825243 -489.817622 -489.816677 -489.858239  26.696 -1302.460190 -1309.231640 -1316.341945 -1212.895203
131900  gdb_131901           c1c(c[nH]c1N(=O)=O)N       4.52207    1.084120    0.875360   5.4951   75.12 -0.2111 -0.0722  0.1389  1222.6550  0.102120 -469.958494 -469.950719 -469.949775 -469.990932  28.964 -1373.805454 -1381.368820 -1389.072748 -1277.152752
131901  gdb_131902         c1c(nc([nH]1)N(=O)=O)N       4.44541    1.149610    0.914320   5.8751   71.25 -0.2201 -0.0838  0.1364  1166.1292  0.090639 -486.016956 -486.009494 -486.008549 -486.049145  27.629 -1261.886714 -1268.757310 -1275.867614 -1171.455137
131902  gdb_131903              c1c(coc1N(=O)=O)N       4.61117    1.097350    0.887270   6.1326   69.69 -0.2300 -0.0829  0.1472  1198.2209  0.089490 -489.816804 -489.809263 -489.808319 -489.849197  27.677 -1297.164642 -1303.986292 -1311.097224 -1207.221267
131903  gdb_131904            c1c(nc(o1)N(=O)=O)N       4.53057    1.161920    0.925550   5.8548   65.53 -0.2382 -0.0966  0.1416  1143.7018  0.077706 -505.873724 -505.866348 -505.865403 -505.906156  26.645 -1184.278283 -1190.314292 -1196.831600 -1100.736755
131904  gdb_131905           c1c(c[nH]c1N(=O)=O)O       4.56556    1.082080    0.874760   3.7968   70.10 -0.2276 -0.0777  0.1499  1196.7901  0.089704 -489.835306 -489.827835 -489.826891 -489.867469  27.755 -1308.774814 -1315.640389 -1322.751321 -1218.687111
131905  gdb_131906            c1c(nc(o1)N(=O)=O)O       4.57544    1.160970    0.926010   3.9319   60.67 -0.2600 -0.1050  0.1550  1118.6306  0.065458 -525.751205 -525.744183 -525.743238 -525.783377  25.158 -1119.667446 -1125.037041 -1130.961353 -1042.700330
131906  gdb_131907           Cc1ccc([nH]1)N(=O)=O       4.17297    1.126490    0.891970   5.2352   77.94 -0.2374 -0.0728  0.1645  1235.5747  0.113090 -453.917242 -453.909297 -453.908352 -453.950285  28.834 -1496.523624 -1504.869493 -1513.165790 -1393.873192
131907  gdb_131908              Cc1ccc(o1)N(=O)=O       4.15456    1.166090    0.915710   5.4861   73.13 -0.2535 -0.0824  0.1710  1197.9526  0.100232 -473.777516 -473.769756 -473.768811 -473.810443  27.696 -1421.115240 -1428.688646 -1436.391946 -1325.129581
131908  gdb_131909              Cc1cnc(o1)N(=O)=O       4.33076    1.178600    0.931850   5.6775   68.08 -0.2728 -0.0974  0.1754  1168.8180  0.088532 -489.827704 -489.820082 -489.819138 -489.860703  26.614 -1304.004490 -1310.775312 -1317.886244 -1214.441386
131909  gdb_131910              Cc1ncc(o1)N(=O)=O       4.38235    1.161130    0.923190   3.8586   67.42 -0.2781 -0.0953  0.1828  1173.4460  0.088716 -489.834886 -489.827244 -489.826300 -489.867896  26.562 -1308.511260 -1315.269532 -1322.380464 -1218.955058
131910  gdb_131911           c1cc([nH]c1N)N(=O)=O       4.25425    1.136980    0.898130   6.6619   76.85 -0.2119 -0.0626  0.1494  1195.2083  0.102199 -469.964532 -469.956814 -469.955870 -469.996854  28.885 -1377.594353 -1385.193487 -1392.897415 -1280.868861
131911  gdb_131912              c1cc(oc1N)N(=O)=O       4.23071    1.180650    0.923680   6.9098   72.71 -0.2226 -0.0699  0.1527  1156.4736  0.089429 -489.828048 -489.820534 -489.819590 -489.860316  27.731 -1304.220353 -1311.058946 -1318.169878 -1214.198540
131912  gdb_131913            c1c(oc(n1)N(=O)=O)N       4.40104    1.195540    0.940810   7.1841   68.22 -0.2380 -0.0867  0.1513  1126.5581  0.077556 -505.876705 -505.869293 -505.868349 -505.909081  26.713 -1186.148887 -1192.162306 -1198.680242 -1102.572219
131913  gdb_131914            c1c(oc(n1)N)N(=O)=O       4.48616    1.176030    0.932150   5.5525   66.30 -0.2455 -0.0818  0.1637  1131.0069  0.078106 -505.890361 -505.883028 -505.882084 -505.922535  26.546 -1194.718150 -1200.781142 -1207.299078 -1111.014725
131914  gdb_131915              c1ccc(cc1)N(=O)=O       3.98259    1.288760    0.973680   4.3882   74.75 -0.2785 -0.0859  0.1926  1116.0039  0.103127 -436.678761 -436.671998 -436.671053 -436.710543  25.615 -1495.821441 -1504.021101 -1511.724402 -1399.373308
131915  gdb_131916                c1cnccc1N(=O)=O       4.14826    1.280420    0.978420   1.8921   69.37 -0.2818 -0.1042  0.1776  1091.1887  0.091284 -452.721537 -452.714871 -452.713927 -452.753359  24.627 -1374.059595 -1381.430943 -1388.541875 -1284.013936
131916  gdb_131917              c1cc(cnc1)N(=O)=O       4.06204    1.306590    0.988600   3.6918   70.10 -0.2801 -0.0977  0.1824  1084.6194  0.091363 -452.722219 -452.715543 -452.714598 -452.754042  24.628 -1374.487556 -1381.852629 -1388.962934 -1284.442525
131917  gdb_131918              c1cnc(cn1)N(=O)=O       4.16204    1.343520    1.015660   3.9921   65.98 -0.2813 -0.1057  0.1756  1048.6158  0.079070 -468.762087 -468.755434 -468.754489 -468.794281  23.853 -1250.900913 -1257.391239 -1263.908548 -1167.466062
131918  gdb_131919              c1c(cncn1)N(=O)=O       4.15440    1.321690    1.002690   1.8037   65.12 -0.2824 -0.1100  0.1724  1054.7091  0.079473 -468.768245 -468.761618 -468.760674 -468.800134  23.760 -1254.765114 -1261.271755 -1267.789691 -1171.138872
131919  gdb_131920              c1ccnc(c1)N(=O)=O       4.08367    1.326340    1.001170   5.5182   69.93 -0.2821 -0.0901  0.1919  1078.6954  0.091101 -452.722303 -452.715576 -452.714632 -452.754456  24.735 -1374.540267 -1381.873337 -1388.984269 -1284.702313
131920  gdb_131921              c1cnc(nc1)N(=O)=O       4.17838    1.341400    1.058460   6.1027   64.86 -0.2800 -0.0903  0.1898  1036.0362  0.079096 -468.765362 -468.758655 -468.757711 -468.797669  23.867 -1252.956005 -1259.412446 -1265.930382 -1169.592062
131921  gdb_131922              c1cnc(cn1)N(=O)=O       4.16342    1.343080    1.015490   3.9933   65.98 -0.2813 -0.1057  0.1757  1048.7646  0.079070 -468.762088 -468.755429 -468.754485 -468.794322  23.857 -1250.901541 -1257.388101 -1263.906037 -1167.491790
131922  gdb_131923                c1cncnc1N(=O)=O       4.25023    1.319970    1.007180   3.3119   64.54 -0.2870 -0.1094  0.1776  1053.4877  0.079255 -468.768330 -468.761679 -468.760735 -468.800564  23.801 -1254.818452 -1261.310033 -1267.827969 -1171.408701
131923  gdb_131924              c1ncnc(n1)N(=O)=O       4.34171    1.326870    1.077250   3.5693   59.75 -0.3027 -0.1086  0.1941  1008.8643  0.067300 -484.814321 -484.807661 -484.806717 -484.846708  22.965 -1135.074047 -1140.670800 -1146.595740 -1058.137679
131924  gdb_131925    [NH2+]=C1NC=C([N-]1)N(=O)=O       4.47390    1.130650    0.903940   7.7886   66.56 -0.2302 -0.0630  0.1672  1175.3285  0.090832 -486.021089 -486.013578 -486.012633 -486.053461  27.570 -1264.480208 -1271.320056 -1278.430361 -1174.163465
131925  gdb_131926            N=C1OC=C(O1)N(=O)=O       4.56880    1.182440    0.939340   4.1048   60.71 -0.2635 -0.1076  0.1559  1107.9739  0.065060 -525.737091 -525.730146 -525.729202 -525.769173  24.873 -1110.810784 -1116.228697 -1122.153637 -1033.787192
131926  gdb_131927           c1c(oc(=O)o1)N(=O)=O       4.61928    1.178440    0.938910   2.8556   54.87 -0.2909 -0.1158  0.1751  1087.0381  0.053253 -545.643999 -545.637264 -545.636320 -545.675969  23.622 -1064.665655 -1069.326792 -1074.658736  -994.309346
131927  gdb_131928           Cc1cc(c[nH]1)N(=O)=O       4.47176    1.058880    0.860750   6.6961   74.20 -0.2334 -0.0597  0.1738  1272.5115  0.113215 -453.914363 -453.906391 -453.905447 -453.947394  28.957 -1494.717025 -1503.045952 -1511.342876 -1392.059063
131928  gdb_131929              Cc1cc(co1)N(=O)=O       4.63531    1.059180    0.866820   4.6040   69.41 -0.2509 -0.0773  0.1736  1250.8335  0.100389 -473.778195 -473.770424 -473.769480 -473.811128  27.756 -1421.541318 -1429.107822 -1436.811750 -1325.559424
131929  gdb_131930           Cc1[nH]cc(n1)N(=O)=O       4.40015    1.118200    0.896610   7.5420   69.66 -0.2539 -0.0657  0.1882  1216.8675  0.101450 -469.971540 -469.963701 -469.962756 -470.004773  27.795 -1381.991936 -1389.515142 -1397.218442 -1285.838105
131930  gdb_131931              Cc1nc(co1)N(=O)=O       4.56545    1.116260    0.901990   5.2020   64.97 -0.2751 -0.0833  0.1918  1196.6536  0.088676 -489.836474 -489.828826 -489.827882 -489.869529  26.665 -1309.507744 -1316.262251 -1323.373183 -1219.979780
131931  gdb_131932           c1c(c[nH]c1N)N(=O)=O       4.54910    1.064280    0.864970   6.6133   70.60 -0.2184 -0.0585  0.1598  1233.8711  0.102308 -469.959326 -469.951513 -469.950568 -469.992017  28.722 -1374.327541 -1381.867062 -1389.570362 -1277.833600
131932  gdb_131933              c1c(coc1N)N(=O)=O       4.72693    1.069490    0.872970   5.5449   66.34 -0.2191 -0.0736  0.1455  1208.5479  0.089436 -489.825267 -489.817660 -489.816716 -489.857778  27.779 -1302.475251 -1309.255485 -1316.366417 -1212.605922
131933  gdb_131934         c1c(nc([nH]1)N)N(=O)=O       4.47396    1.130650    0.903950   7.7872   66.56 -0.2302 -0.0630  0.1672  1175.3258  0.090831 -486.021090 -486.013578 -486.012634 -486.053462  27.570 -1264.480836 -1271.320056 -1278.430988 -1174.164093
131934  gdb_131935            c1c(nc(o1)N)N(=O)=O       4.65603    1.131270    0.910730   6.1283   61.80 -0.2428 -0.0784  0.1644  1153.0702  0.078064 -505.888985 -505.881668 -505.880723 -505.921260  26.567 -1193.854698 -1199.927730 -1206.445038 -1110.214651
131935  gdb_131936           c1c(c[nH]c1O)N(=O)=O       4.60747    1.066220    0.865850   5.9016   66.00 -0.2210 -0.0616  0.1593  1205.2104  0.089739 -489.837245 -489.829691 -489.828747 -489.869577  27.892 -1309.991553 -1316.805046 -1323.915978 -1220.009900
131936  gdb_131937             Cc1c[nH]cc1N(=O)=O       2.67763    1.616890    1.014380   6.0634   72.67 -0.2368 -0.0606  0.1763  1094.6582  0.113514 -453.912220 -453.904402 -453.903458 -453.944867  28.888 -1493.372274 -1501.797837 -1510.094761 -1390.473348
131937  gdb_131938                Cc1cocc1N(=O)=O       2.69105    1.612750    1.014680   3.7464   67.59 -0.2557 -0.0794  0.1764  1079.1247  0.100782 -473.773820 -473.766185 -473.765241 -473.806478  27.633 -1418.795966 -1426.447811 -1434.151739 -1322.641507
131938  gdb_131939         c1c(c(c[nH]1)N(=O)=O)N       2.78098    1.628030    1.028070   5.9334   70.93 -0.2032 -0.0602  0.1430  1059.5968  0.102665 -469.960879 -469.953357 -469.952413 -469.992890  28.797 -1375.302063 -1383.024188 -1390.728116 -1278.381415
131939  gdb_131940            c1c(c(co1)N(=O)=O)N       2.79708    1.624460    1.028980   3.7199   65.62 -0.2209 -0.0807  0.1401  1043.6781  0.089939 -489.821933 -489.814601 -489.813657 -489.853941  27.532 -1300.383136 -1307.335935 -1314.446867 -1210.198170
131940  gdb_131941              Cn1ccc(c1)N(=O)=O       4.38773    1.091080    0.878720   6.7781   74.19 -0.2408 -0.0597  0.1810  1247.9490  0.113182 -453.904435 -453.896439 -453.895495 -453.938008  28.452 -1488.487116 -1496.800983 -1505.097907 -1386.169264
131941  gdb_131942              Cn1cc(nc1)N(=O)=O       4.59563    1.105130    0.895950   7.8182   69.42 -0.2608 -0.0673  0.1934  1216.0729  0.101720 -469.959213 -469.951410 -469.950466 -469.992645  27.189 -1374.256633 -1381.802428 -1389.506356 -1278.227675
131942  gdb_131943                Cn1cccc1N(=O)=O       2.81157    1.666650    1.053230   4.7537   75.35 -0.2437 -0.0719  0.1718  1062.1159  0.113642 -453.902298 -453.894640 -453.893696 -453.934848  28.138 -1487.146129 -1495.672094 -1503.969018 -1384.186335
131943  gdb_131944                Cn1ccnc1N(=O)=O       2.84209    1.713770    1.076270   5.8145   70.42 -0.2594 -0.0839  0.1755  1030.7036  0.101966 -469.953809 -469.946288 -469.945344 -469.986470  27.012 -1370.865574 -1378.588327 -1386.292255 -1274.352807
131944  gdb_131945                Cn1cncc1N(=O)=O       2.84647    1.664570    1.057270   4.0547   69.63 -0.2647 -0.0849  0.1798  1041.0872  0.102277 -469.957651 -469.950142 -469.949198 -469.990170  26.891 -1373.276464 -1381.006747 -1388.710675 -1276.674591
131945  gdb_131946           Cc1c(cn[nH]1)N(=O)=O       2.75975    1.613600    1.024630   4.8359   68.31 -0.2716 -0.0718  0.1997  1068.5462  0.102009 -469.954010 -469.946296 -469.945352 -469.986845  27.515 -1370.991703 -1378.593347 -1386.297275 -1274.588123
131946  gdb_131947              Cc1c(cno1)N(=O)=O       2.80192    1.602910    1.026040   2.1401   64.60 -0.2912 -0.0891  0.2021  1053.3433  0.088281 -489.801414 -489.793703 -489.792759 -489.834711  26.787 -1287.507278 -1294.222252 -1301.333184 -1198.131172
131947  gdb_131948              Cc1c(nno1)N(=O)=O       2.80099    1.653100    1.046230   3.9562   61.59 -0.3065 -0.0962  0.2103  1024.3618  0.075251 -505.837924 -505.830125 -505.829181 -505.871430  26.658 -1161.813461 -1167.584033 -1174.101969 -1078.945877
131948  gdb_131949             Cc1cn[nH]c1N(=O)=O       2.68885    1.667540    1.035770   2.2864   69.65 -0.2746 -0.0932  0.1814  1062.3351  0.101721 -469.949382 -469.941630 -469.940686 -469.982270  27.589 -1368.087592 -1375.665390 -1383.369318 -1271.717270
131949  gdb_131950                Cc1cnoc1N(=O)=O       2.70846    1.689010    1.046960   4.3402   65.47 -0.2935 -0.1066  0.1870  1042.0128  0.088208 -489.789820 -489.782122 -489.781177 -489.823054  26.764 -1280.231939 -1286.955071 -1294.065375 -1190.816299
131950  gdb_131951              Cc1c(onn1)N(=O)=O       2.80757    1.665850    1.052270   2.5962   61.68 -0.3079 -0.1228  0.1851  1021.5450  0.075468 -505.828453 -505.820734 -505.819790 -505.862060  26.310 -1155.870323 -1161.691096 -1168.209032 -1073.066118
131951  gdb_131952           Cc1cc(n[nH]1)N(=O)=O       4.66209    1.076930    0.879650   6.9125   68.95 -0.2686 -0.0725  0.1961  1237.7704  0.101560 -469.949753 -469.941877 -469.940932 -469.983183  27.734 -1368.320398 -1375.820385 -1383.523686 -1272.290185
131952  gdb_131953              Cc1cc(no1)N(=O)=O       4.79670    1.078150    0.885140   5.4861   64.70 -0.2871 -0.0959  0.1912  1217.6999  0.088049 -489.794779 -489.787032 -489.786088 -489.828146  26.908 -1283.343756 -1290.036140 -1297.147072 -1194.011575
131953  gdb_131954             Cc1c[nH]nc1N(=O)=O       2.70449    1.666100    1.037510   6.2011   68.00 -0.2684 -0.0733  0.1951  1062.1978  0.101884 -469.947091 -469.939434 -469.938489 -469.979889  27.600 -1366.649969 -1374.287381 -1381.990681 -1270.223171
131954  gdb_131955                Cc1conc1N(=O)=O       2.71279    1.657020    1.035210   4.8406   63.38 -0.2885 -0.0983  0.1902  1049.9283  0.088492 -489.788943 -489.781388 -489.780443 -489.821943  26.709 -1279.681614 -1286.494479 -1293.604783 -1190.119137
131955  gdb_131956              Cc1nc(no1)N(=O)=O       4.72708    1.133490    0.919500   5.2314   60.06 -0.3074 -0.1041  0.2033  1166.2808  0.076253 -505.853761 -505.846080 -505.845136 -505.887777  25.838 -1171.751321 -1177.595940 -1184.113876 -1089.203767
131956  gdb_131957           Cc1c(c[nH]n1)N(=O)=O       2.77532    1.606360    1.023840   4.2433   68.13 -0.2785 -0.0736  0.2049  1069.6369  0.101961 -469.953415 -469.945779 -469.944835 -469.986023  27.592 -1370.618335 -1378.268925 -1385.972853 -1274.072311
131957  gdb_131958           Cc1c(n[nH]n1)N(=O)=O       2.80485    1.652590    1.046560   3.9040   63.81 -0.2950 -0.0884  0.2066  1038.4062  0.090173 -485.987737 -485.980228 -485.979284 -486.020486  26.453 -1243.551528 -1250.392631 -1257.503563 -1153.471356
131958  gdb_131959              Cc1cc(on1)N(=O)=O       4.77381    1.087180    0.890420   4.5157   66.17 -0.3008 -0.1073  0.1935  1213.8733  0.088080 -489.792417 -489.784757 -489.783813 -489.825360  26.907 -1281.861580 -1288.608557 -1295.719489 -1192.263335
131959  gdb_131960              Cc1nc(on1)N(=O)=O       4.70202    1.142710    0.924580   3.4679   60.99 -0.3171 -0.1208  0.1963  1163.1075  0.076305 -505.848706 -505.841165 -505.840221 -505.881891  25.871 -1168.579263 -1174.511733 -1181.029669 -1085.510249
131960  gdb_131961              Cc1c(con1)N(=O)=O       2.77215    1.600830    1.021180   1.1757   63.78 -0.3003 -0.0937  0.2067  1057.5546  0.088567 -489.798143 -489.790627 -489.789682 -489.830742  26.745 -1285.454697 -1292.292035 -1299.402339 -1195.640588
131961  gdb_131962              Cc1c(non1)N(=O)=O       2.80008    1.642180    1.041740   2.8074   59.68 -0.3187 -0.1169  0.2018  1029.0731  0.076130 -505.812511 -505.805057 -505.804113 -505.845418  25.952 -1145.866575 -1151.853638 -1158.371574 -1062.623113
131962  gdb_131963              Cn1cc(cn1)N(=O)=O       4.60336    1.089670    0.886030   5.2666   69.78 -0.2777 -0.0730  0.2047  1223.7455  0.101779 -469.944784 -469.936974 -469.936030 -469.978376  27.114 -1365.202305 -1372.743708 -1380.447636 -1269.273749
131963  gdb_131964              Cn1cc(nn1)N(=O)=O       4.79525    1.105800    0.903750   6.7849   65.49 -0.2934 -0.0837  0.2097  1192.7068  0.089311 -485.975157 -485.967476 -485.966532 -486.008516  26.338 -1235.657465 -1242.390636 -1249.501568 -1145.960073
131964  gdb_131965              Cn1ccc(n1)N(=O)=O       4.33425    1.150850    0.914680   6.6790   69.42 -0.2757 -0.0729  0.2028  1194.4875  0.101465 -469.942180 -469.934335 -469.933391 -469.976063  27.241 -1363.568272 -1371.087712 -1378.791640 -1267.822321
131965  gdb_131966              Cn1cnc(n1)N(=O)=O       4.53120    1.163870    0.931470   7.2675   64.55 -0.2867 -0.0815  0.2051  1164.6902  0.089987 -485.996811 -485.989191 -485.988247 -486.030246  26.041 -1249.245545 -1256.016994 -1263.127926 -1159.595844
131966  gdb_131967              Cn1ncc(n1)N(=O)=O       4.54718    1.147120    0.921430   4.6837   65.50 -0.2946 -0.0872  0.2074  1171.8604  0.089859 -485.981217 -485.973522 -485.972578 -486.015168  26.055 -1239.460169 -1246.184556 -1253.295488 -1150.134263
131967  gdb_131968              Cn1c(ccn1)N(=O)=O       2.90434    1.657700    1.062350   2.2392   69.74 -0.2782 -0.0913  0.1869  1038.2456  0.101942 -469.940117 -469.932598 -469.931654 -469.972685  26.987 -1362.273721 -1369.997729 -1377.701657 -1265.702596
131968  gdb_131969              Cn1c(ncn1)N(=O)=O       2.93502    1.701780    1.084510   3.3908   64.65 -0.2958 -0.1030  0.1928  1008.1402  0.090305 -485.995177 -485.987772 -485.986827 -486.027915  25.875 -1248.220195 -1255.126559 -1262.236864 -1158.133120
131969  gdb_131970              Cn1nc(nn1)N(=O)=O       4.73829    1.161520    0.938400   5.7268   61.00 -0.3054 -0.0988  0.2066  1143.0941  0.077518 -502.012023 -502.004508 -502.003564 -502.045429  25.232 -1110.187040 -1116.135198 -1122.653134 -1026.896516
131970  gdb_131971              Cn1c(cnn1)N(=O)=O       2.93009    1.654230    1.064360   1.9065   65.06 -0.2925 -0.1061  0.1864  1020.0711  0.089771 -485.972258 -485.964843 -485.963898 -486.004803  26.097 -1233.838316 -1240.738405 -1247.848710 -1143.630132
131971  gdb_131972         c1c(c([nH]n1)N)N(=O)=O       2.88053    1.626640    1.040380   5.4935   66.43 -0.2384 -0.0657  0.1728  1031.9292  0.091104 -486.007816 -486.000453 -485.999509 -486.039728  27.496 -1256.151281 -1263.084001 -1270.194933 -1165.545884
131972  gdb_131973            c1c(c(on1)N)N(=O)=O       2.93941    1.617360    1.043300   3.4115   63.11 -0.2535 -0.0755  0.1781  1015.1939  0.077315 -505.863067 -505.855543 -505.854599 -505.895502  26.901 -1177.590920 -1183.534057 -1190.051993 -1094.051274
131973  gdb_131974            NC1=C(N=NO1)N(=O)=O       2.16619    1.813090    0.986990   1.5298   62.63 -0.2822 -0.1048  0.1774  1054.8710  0.063464 -521.923100 -521.914760 -521.913816 -521.956650  28.618 -1066.657996 -1071.199906 -1077.124846  -990.195397
131974  gdb_131975         c1c(c([nH]n1)N(=O)=O)N       2.80151    1.682140    1.051770   3.2711   68.79 -0.2303 -0.0837  0.1467  1024.9433  0.090917 -486.001177 -485.993786 -485.992842 -486.033074  27.645 -1251.985249 -1258.900398 -1266.011330 -1161.370439
131975  gdb_131976            c1c(c(on1)N(=O)=O)N       2.82581    1.702730    1.063070   5.6196   64.96 -0.2504 -0.0961  0.1542  1004.7650  0.077621 -505.843005 -505.835777 -505.834833 -505.874904  26.596 -1165.001834 -1171.130714 -1177.648650 -1081.125843
131976  gdb_131977            c1(c(onn1)N(=O)=O)N       2.93653    1.683060    1.070180   3.9749   61.39 -0.2630 -0.1119  0.1511   983.2948  0.065000 -521.884172 -521.876899 -521.875955 -521.916199  26.116 -1042.230326 -1047.441788 -1053.366728  -964.812030
131977  gdb_131978           c1c([nH]nc1N(=O)=O)N       4.72916    1.087540    0.885510   7.4915   65.63 -0.2386 -0.0699  0.1686  1196.3891  0.090630 -485.995567 -485.987912 -485.986968 -486.028238  27.715 -1248.464924 -1255.214410 -1262.325342 -1158.335806
131978  gdb_131979              c1c(onc1N(=O)=O)N       4.87143    1.091820    0.892470   6.6280   61.63 -0.2482 -0.0899  0.1583  1174.0712  0.077215 -505.845642 -505.838177 -505.837233 -505.878211  26.985 -1166.656575 -1172.636736 -1179.154672 -1083.201016
131979  gdb_131980         c1c(c(n[nH]1)N(=O)=O)N       2.81111    1.678440    1.052060   6.3907   66.92 -0.2235 -0.0723  0.1512  1026.7808  0.091128 -485.996072 -485.988779 -485.987835 -486.028031  27.409 -1248.781816 -1255.758461 -1262.869393 -1158.205911
131980  gdb_131981            c1c(c(no1)N(=O)=O)N       2.81919    1.669910    1.050280   5.2102   62.16 -0.2421 -0.0992  0.1429  1014.3636  0.077647 -505.836463 -505.829250 -505.828305 -505.868574  26.565 -1160.896670 -1167.034963 -1173.552272 -1077.153711
131981  gdb_131982         c1([nH]nc(n1)N(=O)=O)N       4.64518    1.151730    0.923810   7.9128   61.03 -0.2583 -0.0765  0.1818  1141.4183  0.079032 -502.057649 -502.050232 -502.049288 -502.090313  26.591 -1138.817766 -1144.827420 -1151.345356 -1055.061630
131982  gdb_131983            c1(nc(no1)N(=O)=O)N       4.79862    1.152230    0.929410   6.5665   56.81 -0.2765 -0.0961  0.1804  1121.4339  0.065607 -521.910118 -521.902755 -521.901811 -521.943060  25.927 -1058.511674 -1063.666661 -1069.591601  -981.667549
131983  gdb_131984           c1c(n[nH]c1N(=O)=O)N       4.77339    1.088720    0.887410   3.5584   68.00 -0.2316 -0.0917  0.1399  1192.9313  0.090714 -485.999857 -485.992351 -485.991406 -486.032098  27.671 -1251.156937 -1257.999923 -1265.110227 -1160.757991
131984  gdb_131985         c1c(c(n[nH]1)N)N(=O)=O       2.89782    1.618380    1.039260   4.0562   66.44 -0.2292 -0.0708  0.1584  1033.4085  0.091239 -486.007985 -486.000675 -485.999730 -486.039867  27.491 -1256.257330 -1263.223308 -1270.333612 -1165.633108
131985  gdb_131986         c1(c(n[nH]n1)N(=O)=O)N       2.92866    1.666700    1.062940   4.2392   62.71 -0.2460 -0.0853  0.1607  1001.7483  0.079455 -502.042129 -502.034969 -502.034025 -502.073990  26.363 -1129.078826 -1135.249750 -1141.767686 -1044.818800
131986  gdb_131987              c1c(noc1N(=O)=O)N       4.82438    1.101970    0.897860   5.3288   63.08 -0.2619 -0.1039  0.1580  1170.7077  0.077433 -505.842530 -505.835169 -505.834225 -505.874883  26.710 -1164.703767 -1170.749189 -1177.267125 -1081.112666
131987  gdb_131988            c1(nc(on1)N(=O)=O)N       4.74925    1.162400    0.934380   4.4807   58.18 -0.2719 -0.1165  0.1553  1119.0153  0.065662 -521.901921 -521.894655 -521.893711 -521.934524  25.767 -1053.367983 -1058.583838 -1064.508778  -976.311133
131988  gdb_131989            c1c(c(no1)N)N(=O)=O       2.89796    1.612050    1.036620   1.3510   61.49 -0.2565 -0.0937  0.1628  1021.3011  0.077825 -505.852703 -505.845468 -505.844524 -505.884661  26.647 -1171.087416 -1177.211904 -1183.729840 -1087.248449
131989  gdb_131990            c1(c(non1)N(=O)=O)N       2.92441    1.655320    1.058070   3.5683   57.97 -0.2735 -0.1168  0.1566   992.6783  0.065376 -521.866339 -521.859193 -521.858249 -521.898383  25.865 -1031.039958 -1036.331113 -1042.256053  -953.632330
131990  gdb_131991              c1c(noc1N(=O)=O)O       4.88607    1.101440    0.898820   3.7993   58.60 -0.2918 -0.1110  0.1808  1145.4027  0.065232 -525.719220 -525.712231 -525.711287 -525.751338  25.129 -1099.596571 -1104.986873 -1110.911813 -1022.595569
131991  gdb_131992              c1c(nncn1)N(=O)=O       4.22065    1.359080    1.028040   3.2513   61.25 -0.2753 -0.1210  0.1543  1022.0419  0.066366 -484.774464 -484.767783 -484.766839 -484.807032  23.339 -1110.063421 -1115.646996 -1121.571936 -1033.240632
131992  gdb_131993              c1c(ncnn1)N(=O)=O       4.30626    1.330110    1.016220   1.1613   60.99 -0.2737 -0.1310  0.1427  1029.7012  0.066388 -484.775620 -484.768952 -484.768008 -484.808033  23.317 -1110.788821 -1116.380554 -1122.305494 -1033.868768
131993  gdb_131994              c1c(nnnn1)N(=O)=O       4.34366    1.340520    1.024380   2.1337   57.28 -0.2964 -0.1475  0.1489  1007.9917  0.052461 -500.763508 -500.756666 -500.755721 -500.796435  23.363  -954.584261  -959.177627  -964.508943  -884.364121
131994  gdb_131995         c1c(c(n[nH]1)O)N(=O)=O       2.95955    1.634090    1.052800   4.1508   61.87 -0.2589 -0.0882  0.1707  1005.9416  0.079291 -505.885048 -505.878235 -505.877291 -505.916603  25.341 -1191.384195 -1197.773491 -1204.291427 -1107.292341
131995  gdb_131996            c1(nc(on1)N(=O)=O)O       4.78179    1.162150    0.934930   2.8784   53.77 -0.3053 -0.1273  0.1780  1095.2684  0.053433 -541.774447 -541.767537 -541.766593 -541.806833  24.118  -985.647839  -990.198534  -995.530478  -915.192384
131996  gdb_131997              c1cnnc(n1)N(=O)=O       4.22019    1.349640    1.080590   5.3638   61.34 -0.2752 -0.1094  0.1658  1007.9882  0.066219 -484.771820 -484.765119 -484.764175 -484.804119  23.368 -1108.404287 -1113.975312 -1119.900252 -1031.412698
131997  gdb_131998              c1nc(nnn1)N(=O)=O       4.36478    1.333010    1.090790   3.0929   57.16 -0.2942 -0.1349  0.1593   986.8345  0.053420 -500.792147 -500.785388 -500.784444 -500.824628  22.913  -972.555491  -977.200940  -982.532884  -902.055483
131998  gdb_131999    [NH2+]=C1NN=C([N-]1)N(=O)=O       4.64483    1.151670    0.923770   7.9122   61.03 -0.2583 -0.0765  0.1818  1141.4749  0.079030 -502.057650 -502.050234 -502.049290 -502.090314  26.589 -1138.818393 -1144.828675 -1151.346611 -1055.062257
131999  gdb_132000         c1([nH]nc(n1)N(=O)=O)O       4.70249    1.151560    0.925030   6.1670   56.40 -0.2806 -0.0843  0.1963  1116.1343  0.066920 -521.935832 -521.928825 -521.927881 -521.968189  24.970 -1074.647441 -1080.025820 -1085.950760  -997.436223
132000  gdb_132001            N=C1ON=C(O1)N(=O)=O       4.69888    1.199750    0.955730   2.0151   55.39 -0.2943 -0.1317  0.1626  1080.8338  0.052551 -541.752570 -541.745656 -541.744712 -541.784979  24.157  -971.919825  -976.468010  -981.799954  -901.478802
132001  gdb_132002           c1(noc(=O)o1)N(=O)=O       4.76239    1.193240    0.954170   0.0930   50.06 -0.3315 -0.1399  0.1916  1061.2827  0.040710 -561.657914 -561.651207 -561.650263 -561.690197  22.941  -924.793271  -928.582798  -933.321746  -861.010746
132002  gdb_132003             CC1=C(F)C(=N)C=CN1       2.29389    1.835880    1.026290   6.2080   79.11 -0.1913 -0.0050  0.1863  1102.2028  0.124934 -442.071014 -442.062828 -442.061884 -442.103683  30.866 -1632.790341 -1641.874161 -1650.764081 -1523.562987
132003  gdb_132004             CC1=C(F)C(=N)C=CO1       2.33732    1.842040    1.036810   3.8255   74.57 -0.2202 -0.0277  0.1925  1079.1410  0.112449 -461.937344 -461.929518 -461.928574 -461.969765  29.273 -1561.182151 -1569.603322 -1577.900246 -1458.536739
132004  gdb_132005             CC1=C(F)C(=N)N=CN1       2.36332    1.849360    1.044270   6.6534   74.51 -0.2087 -0.0140  0.1947  1071.0846  0.113438 -458.129784 -458.121799 -458.120855 -458.162370  29.625 -1521.064873 -1529.385643 -1537.682567 -1418.162810
132005  gdb_132006             CC1=C(F)C(=N)N=CO1       2.40112    1.859070    1.054680   4.0802   70.08 -0.2359 -0.0360  0.1999  1048.6995  0.100813 -477.998147 -477.990445 -477.989501 -478.030582  28.230 -1450.732410 -1458.342211 -1466.046139 -1354.473156
132006  gdb_132007            Cc1c(c(=O)cc[nH]1)F       2.30662    1.831500    1.027460   7.2517   72.71 -0.2159 -0.0179  0.1980  1082.7772  0.112802 -461.970576 -461.962583 -461.961639 -462.003205  29.749 -1582.035530 -1590.351907 -1598.648831 -1479.520640
132007  gdb_132008               Cc1c(c(=O)cco1)F       2.34792    1.839150    1.037980   4.7466   68.47 -0.2434 -0.0423  0.2011  1059.9966  0.100060 -481.834496 -481.826767 -481.825823 -481.866927  28.402 -1508.915044 -1516.508530 -1524.212458 -1413.013471
132008  gdb_132009               Cc1c(c(=O)nco1)F       2.41179    1.861530    1.057530   5.5901   63.99 -0.2610 -0.0524  0.2086  1029.0932  0.088313 -497.893085 -497.885477 -497.884533 -497.925564  27.379 -1397.075997 -1403.856232 -1410.967164 -1307.581919
132009  gdb_132010              Cc1c(=O)cc[nH]c1F       2.29790    1.817460    1.021150   5.4521   71.46 -0.2208 -0.0162  0.2046  1076.3746  0.112786 -461.976456 -461.968459 -461.967515 -462.009086  29.735 -1585.725283 -1594.039150 -1602.336074 -1483.211020
132010  gdb_132011               CC1=C(F)NC=NC1=N       2.34820    1.836370    1.037010   4.9100   72.71 -0.2120 -0.0190  0.1930  1065.0737  0.113490 -458.134619 -458.126655 -458.125711 -458.167126  29.603 -1524.098879 -1532.432826 -1540.729750 -1421.147243
132011  gdb_132012               CC1=C(F)OC=CC1=N       2.33020    1.836290    1.033470   2.5249   72.32 -0.2236 -0.0266  0.1970  1071.5237  0.112818 -461.943993 -461.936265 -461.935321 -461.976284  29.028 -1565.354458 -1573.837125 -1582.134049 -1462.627470
132012  gdb_132013                 Cc1c(=O)ccoc1F       2.33844    1.836960    1.035320   2.8149   66.79 -0.2434 -0.0390  0.2044  1051.7950  0.100315 -481.842136 -481.834428 -481.833484 -481.874673  28.192 -1513.709213 -1521.315877 -1529.019805 -1417.874156
132013  gdb_132014               CC1=C(F)OC=NC1=N       2.38813    1.855880    1.051030   2.1749   67.93 -0.2381 -0.0379  0.2001  1041.0241  0.101125 -478.004612 -477.996992 -477.996048 -478.036950  28.014 -1454.789255 -1462.450513 -1470.154441 -1358.469134
132014  gdb_132015                 Cc1c(=O)ncoc1F       2.39520    1.860540    1.053910   3.5407   62.43 -0.2625 -0.0505  0.2120  1021.3132  0.088542 -497.900473 -497.892893 -497.891949 -497.933000  27.187 -1401.712034 -1408.509839 -1415.620771 -1312.248076
132015  gdb_132016             NC1=C(F)C(=N)C=CN1       2.30792    1.868070    1.035110   6.0081   75.76 -0.1885 -0.0041  0.1844  1069.1876  0.114451 -458.119086 -458.111271 -458.110327 -458.151097  30.310 -1514.351782 -1522.779228 -1531.076152 -1411.088901
132016  gdb_132017             NC1=C(F)C(=N)C=CO1       2.35438    1.879820    1.046500   4.4066   71.60 -0.2038 -0.0201  0.1837  1045.1258  0.101732 -477.987541 -477.979954 -477.979010 -478.019469  29.095 -1444.077049 -1451.759014 -1459.462942 -1347.499649
132017  gdb_132018             NC1=C(F)C(=N)N=CN1       2.37736    1.882530    1.053130   6.7559   71.32 -0.2010 -0.0136  0.1874  1038.1121  0.102828 -474.177700 -474.170014 -474.169070 -474.209758  29.186 -1402.528423 -1410.147637 -1417.851565 -1305.672409
132018  gdb_132019             NC1=C(F)C(=N)N=CO1       2.41833    1.897150    1.064360   5.0131   67.35 -0.2141 -0.0309  0.1832  1014.8455  0.090066 -494.048374 -494.040895 -494.039951 -494.080354  28.076 -1333.646133 -1340.506689 -1347.617621 -1243.478737
132019  gdb_132020            c1c[nH]c(c(c1=O)F)N       2.31884    1.866850    1.036530   7.2880   69.39 -0.2109 -0.0132  0.1978  1049.3449  0.102189 -478.019237 -478.011559 -478.010615 -478.051186  29.366 -1463.966574 -1471.591436 -1479.295364 -1367.402352
132020  gdb_132021               c1coc(c(c1=O)F)N       2.36116    1.881240    1.048010   5.6033   65.59 -0.2240 -0.0309  0.1931  1025.3870  0.089343 -497.886249 -497.878775 -497.877831 -497.918120  28.269 -1392.786346 -1399.650667 -1406.761599 -1302.910742
132021  gdb_132022             c1nc(=O)c(c(o1)N)F       2.42538    1.904420    1.067680   6.7136   61.37 -0.2347 -0.0416  0.1931   994.5466  0.077531 -513.945423 -513.938045 -513.937101 -513.977377  27.319 -1281.314392 -1287.349774 -1293.867710 -1197.868245
132022  gdb_132023               NC1=C(F)NC=CC1=N       2.34666    1.833830    1.030620   4.1866   75.58 -0.1769 -0.0025  0.1744  1064.2120  0.114214 -458.125405 -458.117537 -458.116593 -458.157387  30.630 -1518.317011 -1526.711199 -1535.008123 -1415.035933
132023  gdb_132024            c1c[nH]c(c(c1=O)N)F       2.36375    1.829150    1.032430   5.0866   69.83 -0.1946 -0.0141  0.1804  1044.1974  0.102188 -478.025552 -478.017957 -478.017012 -478.057339  29.400 -1467.929294 -1475.606239 -1483.309539 -1371.263415
132024  gdb_132025               NC1=C(F)NC=NC1=N       2.41206    1.850820    1.048480   4.4420   71.09 -0.1898 -0.0122  0.1777  1032.9707  0.102713 -474.183820 -474.176150 -474.175206 -474.215742  29.415 -1406.368778 -1413.998033 -1421.701961 -1309.427423
132025  gdb_132026          c1[nH]c(c(c(=O)n1)N)F       2.42919    1.850700    1.051670   5.8470   65.47 -0.2076 -0.0239  0.1837  1012.7990  0.090509 -494.081547 -494.074110 -494.073166 -494.113344  28.252 -1354.462489 -1361.349400 -1368.460332 -1264.180259
132026  gdb_132027               NC1=C(F)OC=CC1=N       2.39322    1.850200    1.044760   2.1351   70.64 -0.1984 -0.0255  0.1729  1039.6331  0.102057 -477.992298 -477.984870 -477.983926 -478.024011  28.831 -1447.062109 -1454.843848 -1462.547776 -1350.349795
132027  gdb_132028               c1coc(c(c1=O)N)F       2.40700    1.848200    1.046730   2.4893   65.19 -0.2142 -0.0389  0.1753  1019.8529  0.089697 -497.890255 -497.882945 -497.882001 -497.921932  27.895 -1395.300147 -1402.267379 -1409.378311 -1305.302806
132028  gdb_132029               NC1=C(F)OC=NC1=N       2.45496    1.869750    1.062710   1.8563   66.26 -0.2095 -0.0356  0.1740  1009.1358  0.090365 -494.052561 -494.045233 -494.044289 -494.084314  27.833 -1336.273513 -1343.228823 -1350.339755 -1245.963673
132029  gdb_132030             c1nc(=O)c(c(o1)F)N       2.46888    1.871780    1.065990   3.4012   60.88 -0.2257 -0.0497  0.1760   989.2564  0.077891 -513.948257 -513.941044 -513.940100 -513.980002  26.927 -1283.092753 -1289.231673 -1295.749609 -1199.515456
132030  gdb_132031             OC1=C(F)C(=N)C=CN1       2.31953    1.882110    1.039020   5.2196   70.49 -0.1925 -0.0061  0.1864  1046.4002  0.101810 -477.998676 -477.991020 -477.990075 -478.030606  29.396 -1451.064362 -1458.703029 -1466.406329 -1354.488217
132031  gdb_132032               OC1=C(F)NC=CC1=N       2.35521    1.834410    1.031220   5.6943   70.82 -0.1881 -0.0054  0.1827  1048.7232  0.101244 -477.991200 -477.983259 -477.982315 -478.023565  29.815 -1446.373104 -1453.832931 -1461.536859 -1350.069926
132032  gdb_132033             FC1=C(F)C(=N)C=CN1       2.32660    1.835160    1.025930   6.0600   67.00 -0.2028 -0.0149  0.1880  1033.2925  0.089048 -502.012889 -502.005418 -502.004474 -502.044860  28.005 -1363.423317 -1370.289521 -1377.400453 -1273.645605
132033  gdb_132034             FC1=C(F)C(=N)C=CO1       2.37297    1.851390    1.039990   4.1198   62.39 -0.2315 -0.0377  0.1938  1008.6642  0.076999 -521.879336 -521.872379 -521.871435 -521.910943  26.082 -1291.888546 -1298.188737 -1304.706673 -1208.619985
132034  gdb_132035             OC1=C(F)C(=N)N=CO1       2.43155    1.898220    1.066020   5.4127   62.62 -0.2265 -0.0398  0.1867   996.1457  0.077246 -513.920665 -513.913268 -513.912324 -513.952726  27.084 -1265.778524 -1271.801983 -1278.319919 -1182.399521
132035  gdb_132036             FC1=C(F)C(=N)N=CO1       2.43522    1.867970    1.057100   3.4274   58.13 -0.2464 -0.0495  0.1969   978.6299  0.065295 -537.938492 -537.931644 -537.930700 -537.970158  25.062 -1180.405297 -1185.884706 -1191.809646 -1103.551133
132036  gdb_132037            c1c[nH]c(c(c1=O)F)O       2.33048    1.879150    1.040310   6.1857   64.44 -0.2181 -0.0160  0.2021  1026.8535  0.089752 -497.898779 -497.891383 -497.890439 -497.930525  28.187 -1400.649034 -1407.562300 -1414.673232 -1310.694991
132037  gdb_132038            c1c[nH]c(c(c1=O)O)F       2.36774    1.830280    1.032300   6.6606   64.95 -0.2103 -0.0171  0.1932  1029.3013  0.089315 -497.891378 -497.883818 -497.882874 -497.923262  28.602 -1396.004840 -1402.815195 -1409.926127 -1306.137393
132038  gdb_132039               c1coc(c(c1=O)F)F       2.38193    1.849060    1.040970   4.1870   56.74 -0.2569 -0.0519  0.2050   989.7019  0.064644 -541.776407 -541.769570 -541.768625 -541.807971  25.170 -1239.570611 -1245.057550 -1250.981862 -1163.012630
132039  gdb_132040             c1nc(=O)c(c(o1)O)F       2.43944    1.904390    1.069480   6.5011   56.88 -0.2507 -0.0521  0.1986   976.2019  0.064893 -533.816894 -533.809698 -533.808753 -533.848815  26.094 -1212.932226 -1218.193262 -1224.117574 -1136.202936
132040  gdb_132041             c1nc(=O)c(c(o1)F)F       2.44453    1.870980    1.059820   4.2713   52.56 -0.2735 -0.0641  0.2094   959.3036  0.052827 -557.833494 -557.826763 -557.825818 -557.865145  24.174 -1126.789046 -1131.453320 -1136.784637 -1056.663033
132041  gdb_132042             CC1=C(F)C(=N)NC=C1       2.30147    1.831780    1.026450   4.6468   78.92 -0.1921 -0.0223  0.1698  1103.0644  0.124866 -442.077119 -442.069046 -442.068102 -442.109798  30.631 -1636.621283 -1645.776012 -1654.665932 -1527.400204
132042  gdb_132043             CC1=C(F)C(=N)NC=N1       2.36486    1.852140    1.045370   3.6810   74.48 -0.2150 -0.0326  0.1824  1070.8734  0.113439 -458.134533 -458.126694 -458.125750 -458.167003  29.309 -1524.044913 -1532.457299 -1540.754223 -1421.070059
132043  gdb_132044             CC1=C(F)C(=N)OC=C1       2.34533    1.832110    1.035190   4.0591   74.81 -0.2124 -0.0412  0.1712  1081.3521  0.112024 -461.944961 -461.937062 -461.936118 -461.977530  29.488 -1565.961887 -1574.337250 -1582.634174 -1463.409346
132044  gdb_132045             CC1=C(F)C(=N)OC=N1       2.40145    1.857220    1.054100   2.3394   70.41 -0.2344 -0.0528  0.1816  1049.7955  0.100415 -478.003799 -477.996065 -477.995121 -478.036268  28.389 -1454.279090 -1461.868812 -1469.572740 -1358.041173
132045  gdb_132046              Cc1cc[nH]c(=O)c1F       2.32219    1.826560    1.028900   4.9290   72.74 -0.2145 -0.0324  0.1821  1082.6904  0.112988 -461.985925 -461.978051 -461.977107 -462.018617  29.312 -1591.667166 -1600.058216 -1608.355140 -1489.191809
132046  gdb_132047            Cc1c(c(=O)[nH]cn1)F       2.38307    1.849110    1.047940   3.2957   68.44 -0.2388 -0.0433  0.1955  1050.5910  0.101449 -478.041888 -478.034226 -478.033282 -478.074337  28.095 -1478.180281 -1485.815183 -1493.519111 -1381.929813
132047  gdb_132048                 Cc1ccoc(=O)c1F       2.35702    1.837220    1.039100   5.1949   68.86 -0.2343 -0.0543  0.1800  1060.8257  0.099839 -481.848809 -481.841045 -481.840101 -481.881397  28.462 -1517.896580 -1525.468104 -1533.172032 -1422.093526
132048  gdb_132049               Cc1c(c(=O)ocn1)F       2.41211    1.862790    1.057940   3.2602   64.57 -0.2580 -0.0664  0.1916  1029.4828  0.088205 -497.906609 -497.899012 -497.898067 -497.939057  27.398 -1405.562429 -1412.349567 -1419.459871 -1316.048898
132049  gdb_132050              Cc1c(cc[nH]c1=O)F       2.30312    1.818390    1.022480   3.5724   72.26 -0.2179 -0.0326  0.1854  1074.5930  0.113127 -461.993530 -461.985721 -461.984777 -462.026055  29.205 -1596.439372 -1604.871210 -1613.168134 -1493.859221
132050  gdb_132051               CC1=C(F)C=COC1=N       2.32152    1.823340    1.027660   2.6607   73.78 -0.2144 -0.0416  0.1728  1074.0911  0.112159 -461.951626 -461.943807 -461.942863 -461.984017  29.411 -1570.144235 -1578.569798 -1586.866722 -1467.479997
132051  gdb_132052                 Cc1c(ccoc1=O)F       2.32920    1.832060    1.031960   3.4134   68.33 -0.2374 -0.0526  0.1848  1053.3086  0.099960 -481.856526 -481.848810 -481.847866 -481.889000  28.394 -1522.739067 -1530.340711 -1538.044639 -1426.864477
132052  gdb_132053               CC1=C(F)N=CNC1=N       2.35465    1.848480    1.042140   3.6646   73.06 -0.2162 -0.0371  0.1791  1061.4920  0.113903 -458.145711 -458.138006 -458.137062 -458.177982  28.973 -1531.059209 -1539.555681 -1547.852605 -1427.959480
132053  gdb_132054              Cc1c(=O)[nH]cnc1F       2.36865    1.850790    1.045630   2.3748   67.52 -0.2408 -0.0458  0.1950  1040.6674  0.101819 -478.054261 -478.046651 -478.045707 -478.086767  27.795 -1485.944450 -1493.611982 -1501.315910 -1389.729750
132054  gdb_132055               CC1=C(F)N=COC1=N       2.38425    1.857180    1.050710   1.4537   69.03 -0.2349 -0.0556  0.1794  1040.6350  0.100804 -478.014601 -478.006965 -478.006021 -478.046946  28.111 -1461.057443 -1468.708660 -1476.412588 -1364.741714
132055  gdb_132056                 Cc1c(ncoc1=O)F       2.38909    1.867120    1.054850   1.3153   63.66 -0.2598 -0.0666  0.1932  1020.3302  0.088555 -497.918807 -497.911252 -497.910308 -497.951282  27.151 -1413.216784 -1420.030277 -1427.141209 -1323.720195
132056  gdb_132057             NC1=C(F)C(=N)NC=C1       2.31826    1.869770    1.036030   4.9993   76.02 -0.1811 -0.0123  0.1688  1067.9471  0.114248 -458.128201 -458.120451 -458.119507 -458.160095  30.516 -1520.071527 -1528.539760 -1536.836684 -1416.735227
132057  gdb_132058             NC1=C(F)C(=N)NC=N1       2.38439    1.892260    1.055750   3.7840   71.92 -0.1944 -0.0230  0.1714  1035.5030  0.102913 -474.190211 -474.182681 -474.181737 -474.222002  29.184 -1410.379188 -1418.096294 -1425.800222 -1313.355629
132058  gdb_132059             NC1=C(F)C(=N)OC=C1       2.36076    1.870910    1.044660   4.9787   72.22 -0.1964 -0.0294  0.1670  1046.2935  0.101344 -477.996715 -477.989099 -477.988154 -478.028653  29.409 -1449.833817 -1457.497584 -1465.200885 -1353.262692
132059  gdb_132060             NC1=C(F)C(=N)OC=N1       2.41758    1.898870    1.064160   3.3733   68.22 -0.2081 -0.0407  0.1674  1014.6564  0.089801 -494.059967 -494.052493 -494.051549 -494.091856  28.346 -1340.920845 -1347.784538 -1354.895470 -1250.696346
132060  gdb_132061            c1c[nH]c(=O)c(c1N)F       2.33768    1.867830    1.039080   5.5683   69.91 -0.2029 -0.0199  0.1831  1046.8324  0.102390 -478.038587 -478.031067 -478.030123 -478.070339  29.225 -1476.108873 -1483.832882 -1491.536810 -1379.421032
132061  gdb_132062          c1[nH]c(=O)c(c(n1)N)F       2.39878    1.893960    1.058880   3.9695   65.87 -0.2152 -0.0300  0.1852  1014.4452  0.090933 -494.099833 -494.092476 -494.091532 -494.131540  28.013 -1365.937118 -1372.874230 -1379.985162 -1275.598413
132062  gdb_132063               c1coc(=O)c(c1N)F       2.36962    1.880970    1.049210   6.3968   66.25 -0.2174 -0.0388  0.1786  1024.9105  0.089206 -497.903137 -497.895668 -497.894723 -497.934962  28.459 -1403.383718 -1410.251176 -1417.361481 -1313.479248
132063  gdb_132064             c1nc(c(c(=O)o1)F)N       2.42149    1.911000    1.068380   4.7998   62.26 -0.2291 -0.0490  0.1801   993.5850  0.077555 -513.966301 -513.958877 -513.957933 -513.998202  27.509 -1294.415525 -1300.422041 -1306.939977 -1210.936120
132064  gdb_132065            c1c[nH]c(=O)c(c1F)N       2.36703    1.834240    1.034450   2.7354   70.58 -0.1916 -0.0198  0.1718  1041.8723  0.102511 -478.044067 -478.036650 -478.035706 -478.075700  29.022 -1479.547623 -1487.336265 -1495.040193 -1382.785107
132065  gdb_132066               NC1=C(F)C=COC1=N       2.38725    1.839910    1.040120   1.8363   72.28 -0.1904 -0.0293  0.1611  1041.0363  0.101421 -478.002274 -477.994760 -477.993816 -478.034054  29.285 -1453.322139 -1461.049912 -1468.753840 -1356.651868
132066  gdb_132067               c1coc(=O)c(c1F)N       2.39988    1.846110    1.044490   2.9971   66.80 -0.2068 -0.0415  0.1653  1020.3261  0.089309 -497.905903 -497.898548 -497.897603 -497.937605  28.195 -1405.119408 -1412.058402 -1419.168707 -1315.137755
132067  gdb_132068               NC1=C(F)N=CNC1=N       2.42048    1.866490    1.054890   3.1379   71.90 -0.1902 -0.0237  0.1665  1028.5394  0.103129 -474.196654 -474.189275 -474.188331 -474.228262  28.887 -1414.422229 -1422.234088 -1429.938016 -1317.283836
132068  gdb_132069          c1[nH]c(=O)c(c(n1)F)N       2.43838    1.866050    1.058150   1.7065   66.35 -0.2066 -0.0332  0.1734  1007.9683  0.091142 -494.104094 -494.096883 -494.095939 -494.135652  27.656 -1368.610934 -1375.639663 -1382.750594 -1278.178730
132069  gdb_132070               NC1=C(F)N=COC1=N       2.45661    1.872710    1.063710   1.1697   68.00 -0.2053 -0.0433  0.1619  1007.5674  0.090010 -494.064654 -494.057333 -494.056388 -494.096348  28.029 -1343.861979 -1350.821682 -1357.931986 -1253.515116
132070  gdb_132071             c1nc(c(c(=O)o1)N)F       2.46710    1.880050    1.068060   1.3618   62.59 -0.2220 -0.0557  0.1662   987.2305  0.077837 -513.967469 -513.960286 -513.959341 -513.999117  26.985 -1295.148456 -1301.306201 -1307.823510 -1211.510291
132071  gdb_132072       [O-]C1=C(F)C=CNC1=[NH2+]       2.40827    1.809530    1.034250   7.1138   73.90 -0.1748 -0.0275  0.1474  1044.8575  0.101884 -478.012664 -478.005208 -478.004264 -478.044361  29.119 -1459.841958 -1467.606127 -1475.310055 -1363.119603
132072  gdb_132073             FC1=C(F)C(=N)NC=C1       2.32981    1.834590    1.026380   5.4000   67.29 -0.2022 -0.0320  0.1702  1032.3084  0.089269 -502.021589 -502.014405 -502.013461 -502.053254  27.587 -1368.882646 -1375.928944 -1383.039876 -1278.912915
132073  gdb_132074             FC1=C(F)C(=N)NC=N1       2.40107    1.863280    1.049130   5.0363   62.70 -0.2240 -0.0457  0.1783   998.6537  0.078126 -518.082453 -518.075536 -518.074592 -518.113996  26.021 -1258.471182 -1264.795845 -1271.313781 -1174.802270
132074  gdb_132075               OC1=C(F)C=COC1=N       2.40581    1.852570    1.046630   2.9867   67.26 -0.2080 -0.0396  0.1684  1019.9168  0.089331 -497.879187 -497.872071 -497.871127 -497.910726  27.473 -1388.354877 -1395.443847 -1402.554779 -1298.270940
132075  gdb_132076             FC1=C(F)C(=N)OC=C1       2.36906    1.836360    1.034480   4.0733   63.31 -0.2224 -0.0509  0.1715  1010.9339  0.076344 -521.887936 -521.880881 -521.879937 -521.919657  26.465 -1297.285124 -1303.523818 -1310.041754 -1214.088098
132076  gdb_132077             OC1=C(F)C(=N)OC=N1       2.43009    1.901870    1.066890   4.0869   63.44 -0.2241 -0.0529  0.1712   995.3410  0.077577 -513.933782 -513.926651 -513.925707 -513.965504  26.697 -1274.009560 -1280.199936 -1286.717872 -1190.417831
132077  gdb_132078               OC1=C(F)N=COC1=N       2.47466    1.868050    1.064490   1.6852   62.87 -0.2242 -0.0529  0.1712   992.1157  0.077407 -513.932131 -513.924998 -513.924054 -513.963830  26.761 -1272.973543 -1279.162664 -1285.680600 -1189.367381
132078  gdb_132079             FC1=C(F)C(=N)OC=N1       2.43409    1.869040    1.057230   3.0134   58.84 -0.2434 -0.0658  0.1776   977.9826  0.065010 -537.949706 -537.942863 -537.941918 -537.981328  25.143 -1187.442183 -1192.924729 -1198.849042 -1110.560408
132079  gdb_132080            c1c[nH]c(=O)c(c1F)F       2.35105    1.829600    1.028900   5.0910   61.51 -0.2260 -0.0419  0.1841  1011.8743  0.077461 -521.930546 -521.923604 -521.922660 -521.962074  26.203 -1324.023282 -1330.332885 -1336.850821 -1240.705147
132080  gdb_132081          c1[nH]c(=O)c(c(n1)F)F       2.41822    1.861530    1.051830   3.9927   57.08 -0.2489 -0.0560  0.1929   978.4064  0.066182 -537.990124 -537.983413 -537.982469 -538.021560  24.756 -1212.804842 -1218.370219 -1224.295159 -1135.806350
132081  gdb_132082               c1coc(=O)c(c1F)F       2.38088    1.842620    1.038720   4.5062   57.80 -0.2460 -0.0638  0.1822   990.3756  0.064304 -541.792032 -541.785168 -541.784224 -541.823617  25.354 -1249.375439 -1254.845435 -1260.770375 -1172.830636
132082  gdb_132083             c1nc(c(c(=O)o1)F)O       2.43545    1.912080    1.071130   4.4850   57.80 -0.2482 -0.0640  0.1842   974.9320  0.065550 -533.838705 -533.831772 -533.830828 -533.870307  25.555 -1226.618825 -1232.044896 -1237.969835 -1149.689359
132083  gdb_132084             c1nc(c(c(=O)o1)F)F       2.44262    1.876580    1.061250   2.5617   53.45 -0.2686 -0.0789  0.1897   957.9133  0.052893 -557.852936 -557.846258 -557.845314 -557.884461  24.103 -1138.989076 -1143.686608 -1149.018552 -1068.783996
132084  gdb_132085             CC1=C(F)C=CC(=N)O1       2.94938    1.425510    0.966790   2.2590   75.66 -0.2097 -0.0522  0.1574  1135.1585  0.111704 -461.946663 -461.938758 -461.937814 -461.979215  29.636 -1567.029908 -1575.401505 -1583.698429 -1464.466699
132085  gdb_132086            Cc1c(ccc(=O)[nH]1)F       2.98390    1.375590    0.947110   3.3048   73.59 -0.2110 -0.0451  0.1658  1146.4369  0.112813 -461.986302 -461.978495 -461.977550 -462.018747  29.349 -1591.903737 -1600.336830 -1608.633127 -1489.273385
132086  gdb_132087               Cc1c(ccc(=O)o1)F       2.97887    1.419440    0.967120   3.2776   70.21 -0.2305 -0.0648  0.1657  1114.9179  0.099511 -481.850899 -481.843168 -481.842224 -481.883345  28.619 -1519.208074 -1526.800306 -1534.504234 -1423.315914
132087  gdb_132088             CC1=C(F)C=NC(=N)N1       3.01868    1.410660    0.967190   3.7078   74.77 -0.2034 -0.0564  0.1470  1133.3447  0.113187 -458.132629 -458.124686 -458.123742 -458.165430  29.464 -1522.850136 -1531.197261 -1539.494185 -1420.082987
132088  gdb_132089             CC1=C(F)C=NC(=N)O1       3.00941    1.456710    0.987590   3.2292   71.05 -0.2285 -0.0738  0.1547  1101.6776  0.099949 -477.995206 -477.987373 -477.986429 -478.028151  28.539 -1448.886906 -1456.414504 -1464.118432 -1352.947682
132089  gdb_132090            Cc1c(cnc(=O)[nH]1)F       3.03466    1.406510    0.966870   5.5036   68.90 -0.2317 -0.0649  0.1668  1112.7397  0.100970 -478.035148 -478.027422 -478.026478 -478.067779  28.309 -1473.950870 -1481.545611 -1489.249539 -1377.814609
132090  gdb_132091               Cc1c(cnc(=O)o1)F       3.02652    1.448840    0.985790   4.7922   65.64 -0.2540 -0.0850  0.1690  1083.2354  0.087483 -497.899223 -497.891524 -497.890580 -497.931991  27.723 -1400.927648 -1407.650779 -1414.761711 -1311.614919
132091  gdb_132092             CC1=C(F)N=CC(=N)N1       3.01516    1.420020    0.971220   2.2179   76.40 -0.2005 -0.0613  0.1391  1131.4602  0.113072 -458.130091 -458.122222 -458.121278 -458.162651  29.491 -1521.257519 -1529.651079 -1537.948003 -1418.339140
132092  gdb_132093             CC1=C(F)N=CC(=N)O1       3.00044    1.469450    0.992460   0.6415   72.51 -0.2246 -0.0803  0.1443  1098.7716  0.099903 -477.991405 -477.983661 -477.982716 -478.023987  28.531 -1446.501744 -1454.085190 -1461.788491 -1350.334735
132093  gdb_132094            Cc1c(ncc(=O)[nH]1)F       3.03119    1.416130    0.971050   3.8557   70.43 -0.2242 -0.0697  0.1545  1110.2562  0.100952 -478.033924 -478.026268 -478.025324 -478.066350  28.308 -1473.182799 -1480.821466 -1488.525394 -1376.917898
132094  gdb_132095               Cc1c(ncc(=O)o1)F       3.01921    1.463410    0.991730   2.4312   67.10 -0.2449 -0.0916  0.1534  1079.0287  0.087628 -497.896612 -497.889034 -497.888090 -497.929034  27.583 -1399.289222 -1406.088282 -1413.199214 -1309.759375
132095  gdb_132096             CC1=C(F)NC(=N)C=N1       3.01274    1.425590    0.973530   1.2147   76.34 -0.2056 -0.0520  0.1536  1137.5792  0.112995 -458.128493 -458.120589 -458.119645 -458.161100  29.537 -1520.254759 -1528.626357 -1536.923281 -1417.365873
132096  gdb_132097             CC1=C(F)NC(=N)N=C1       3.04811    1.416450    0.972900   3.4833   74.73 -0.2094 -0.0457  0.1638  1137.2920  0.113345 -458.138982 -458.130980 -458.130035 -458.172202  29.274 -1526.836701 -1535.146803 -1543.443099 -1424.332478
132097  gdb_132098              Cc1ccc(=O)[nH]c1F       3.01679    1.379060    0.952020   3.5921   73.26 -0.2150 -0.0366  0.1783  1151.8370  0.112858 -461.989524 -461.981665 -461.980721 -462.022191  29.277 -1593.925571 -1602.326034 -1610.622958 -1491.434526
132098  gdb_132099            Cc1c([nH]c(=O)cn1)F       3.02785    1.420030    0.972500   2.9780   70.20 -0.2283 -0.0611  0.1672  1116.8931  0.100787 -478.031605 -478.023890 -478.022946 -478.064121  28.429 -1471.727606 -1479.329250 -1487.033178 -1375.519181
132099  gdb_132100             CC1=C(F)OC(=N)C=C1       3.01040    1.427410    0.974140   2.9286   75.31 -0.2119 -0.0445  0.1674  1139.5159  0.112046 -461.952160 -461.944275 -461.943330 -461.984773  29.396 -1570.479324 -1578.863472 -1587.159769 -1467.954394
132100  gdb_132101             CC1=C(F)OC(=N)C=N1       3.01522    1.472150    0.995290   1.6764   71.86 -0.2279 -0.0690  0.1590  1104.4304  0.099997 -477.995142 -477.987381 -477.986437 -478.027714  28.515 -1448.846745 -1456.419524 -1464.123452 -1352.673461
132101  gdb_132102             CC1=C(F)OC(=N)N=C1       3.07654    1.458470    0.995550   4.1684   70.55 -0.2330 -0.0647  0.1684  1105.0764  0.100344 -478.004151 -477.996295 -477.995350 -478.037339  28.241 -1454.499974 -1462.013139 -1469.716439 -1358.713235
132102  gdb_132103                 Cc1ccc(=O)oc1F       3.04697    1.417500    0.973280   4.5285   69.64 -0.2326 -0.0584  0.1742  1120.4773  0.099801 -481.857191 -481.849426 -481.848482 -481.889838  28.445 -1523.156361 -1530.727257 -1538.431185 -1427.390330
132103  gdb_132104               Cc1c(oc(=O)cn1)F       3.05242    1.462840    0.995020   2.8123   66.58 -0.2471 -0.0848  0.1623  1085.2886  0.087677 -497.897428 -497.889803 -497.888859 -497.929975  27.587 -1399.801269 -1406.570836 -1413.681768 -1310.349861
132104  gdb_132105                 Cc1cnc(=O)oc1F       3.11553    1.437080    0.989490   5.1567   65.18 -0.2567 -0.0776  0.1790  1089.9751  0.087394 -497.909473 -497.901480 -497.900536 -497.943817  27.867 -1407.359615 -1413.898259 -1421.009191 -1319.035841
132105  gdb_132106             NC1=C(F)C=CC(=N)O1       3.06752    1.428400    0.975370   3.4589   74.00 -0.1900 -0.0374  0.1526  1102.1240  0.100790 -477.998851 -477.991160 -477.990216 -478.030922  29.637 -1451.174176 -1458.790880 -1466.494808 -1354.686509
132106  gdb_132107            c1cc(=O)[nH]c(c1F)N       3.10179    1.378750    0.955610   4.3245   71.17 -0.1966 -0.0323  0.1643  1113.1046  0.101953 -478.036130 -478.028567 -478.027623 -478.068000  29.255 -1474.567084 -1482.264109 -1489.968037 -1377.953288
132107  gdb_132108               c1cc(=O)oc(c1F)N       3.10871    1.418430    0.974510   4.0597   68.71 -0.2051 -0.0475  0.1575  1082.6715  0.088514 -497.906047 -497.898498 -497.897554 -497.937975  28.818 -1405.209769 -1412.027027 -1419.137959 -1315.369933
132108  gdb_132109             NC1=C(F)C=NC(=N)O1       3.14489    1.461410    0.998030   4.4302   69.13 -0.2083 -0.0510  0.1573  1066.6868  0.089061 -494.053424 -494.045726 -494.044782 -494.085817  28.725 -1336.815053 -1343.538185 -1350.649117 -1246.906819
132109  gdb_132110          c1c(c([nH]c(=O)n1)N)F       3.17025    1.410080    0.976590   6.8581   66.33 -0.2167 -0.0453  0.1715  1077.9642  0.090141 -494.088673 -494.081197 -494.080253 -494.120598  28.355 -1358.934118 -1365.796556 -1372.907488 -1268.732209
132110  gdb_132111             c1c(c(oc(=O)n1)N)F       3.17042    1.441390    0.990900   6.2646   63.73 -0.2279 -0.0594  0.1685  1052.4703  0.075825 -513.960834 -513.952732 -513.951788 -513.994336  28.583 -1290.984933 -1296.565998 -1303.083934 -1208.510170
132111  gdb_132112             NC1=C(F)N=CC(=N)N1       3.13396    1.425100    0.980790   3.3688   74.41 -0.1884 -0.0487  0.1397  1097.5673  0.102224 -474.180197 -474.172587 -474.171643 -474.212138  29.390 -1404.095313 -1411.762218 -1419.466146 -1307.165880
132112  gdb_132113             NC1=C(F)N=CC(=N)O1       3.11258    1.472540    1.000380   4.2163   71.41 -0.2023 -0.0625  0.1397  1065.8567  0.088903 -494.047281 -494.039758 -494.038814 -494.079263  28.624 -1332.960265 -1339.793211 -1346.904143 -1242.794125
132113  gdb_132114          c1c(=O)[nH]c(c(n1)F)N       3.15703    1.419310    0.980140   5.0935   68.54 -0.2075 -0.0564  0.1511  1076.6710  0.090039 -494.084457 -494.077063 -494.076119 -494.116221  28.280 -1356.288540 -1363.202434 -1370.313366 -1265.985602
132114  gdb_132115             c1c(=O)oc(c(n1)F)N       3.15985    1.461760    0.999800   4.2222   66.37 -0.2162 -0.0733  0.1429  1046.3998  0.076484 -513.952659 -513.945234 -513.944290 -513.984522  27.939 -1285.855047 -1291.860936 -1298.378872 -1202.351797
132115  gdb_132116             NC1=C(F)NC(=N)C=N1       3.04328    1.440530    0.978950   2.1261   74.01 -0.1834 -0.0532  0.1302  1105.2859  0.101930 -474.173475 -474.165668 -474.164724 -474.205779  29.533 -1399.877198 -1407.420483 -1415.124411 -1303.175551
132116  gdb_132117             NC1=C(F)NC(=N)N=C1       3.07980    1.427240    0.978140   4.0404   71.36 -0.1977 -0.0464  0.1513  1105.7974  0.102326 -474.179319 -474.171496 -474.170552 -474.211827  29.160 -1403.544360 -1411.077606 -1418.781534 -1306.970725
132117  gdb_132118            c1cc(=O)[nH]c(c1N)F       3.05195    1.389960    0.956840   4.1710   70.24 -0.1970 -0.0370  0.1600  1119.6261  0.101945 -478.031448 -478.023794 -478.022850 -478.063510  29.145 -1471.629087 -1479.269009 -1486.972937 -1375.135773
132118  gdb_132119          c1c(=O)[nH]c(c(n1)N)F       3.06249    1.435330    0.978430   3.6379   68.01 -0.2014 -0.0611  0.1403  1083.9838  0.089880 -494.077949 -494.070432 -494.069488 -494.109937  28.330 -1352.204711 -1359.041422 -1366.152354 -1262.042336
132119  gdb_132120             NC1=C(F)OC(=N)C=C1       3.03600    1.441170    0.979360   3.3697   72.06 -0.1973 -0.0448  0.1525  1107.3989  0.101147 -477.993888 -477.986194 -477.985250 -478.026063  29.197 -1448.059849 -1455.674670 -1463.378598 -1351.637443
132120  gdb_132121             NC1=C(F)OC(=N)C=N1       3.03911    1.490270    1.001210   2.3561   69.49 -0.2019 -0.0696  0.1323  1072.0082  0.089046 -494.040270 -494.032650 -494.031706 -494.072496  28.433 -1328.560800 -1335.332877 -1342.443809 -1238.547771
132121  gdb_132122             NC1=C(F)OC(=N)N=C1       3.10237    1.472710    1.001760   4.3955   67.33 -0.2179 -0.0652  0.1527  1073.0531  0.089385 -494.044835 -494.037189 -494.036245 -494.077374  28.062 -1331.425378 -1338.181140 -1345.292072 -1241.608760
132122  gdb_132123               c1cc(=O)oc(c1N)F       3.07889    1.430880    0.978900   4.8387   66.68 -0.2132 -0.0586  0.1546  1087.9808  0.088892 -497.899164 -497.891619 -497.890674 -497.931241  28.255 -1400.890625 -1407.710392 -1414.820697 -1311.144287
132123  gdb_132124             c1c(=O)oc(c(n1)N)F       3.08590    1.480050    1.001460   3.6907   64.66 -0.2168 -0.0846  0.1322  1052.3526  0.076728 -513.943383 -513.935950 -513.935006 -513.975424  27.513 -1280.034274 -1286.035142 -1292.553078 -1196.642720
132124  gdb_132125             c1c(c(oc(=O)n1)F)N       3.12900    1.457060    0.996570   5.6024   62.25 -0.2337 -0.0778  0.1559  1056.9812  0.076648 -513.950215 -513.942579 -513.941635 -513.982723  27.577 -1284.321415 -1290.194900 -1296.712836 -1201.222908
132125  gdb_132126             OC1=C(F)NC(=N)C=C1       3.04570    1.401590    0.959870   2.0343   71.49 -0.1840 -0.0343  0.1496  1117.6556  0.101345 -478.002227 -477.994545 -477.993601 -478.034261  29.496 -1453.292646 -1460.914998 -1468.618926 -1356.781762
132126  gdb_132127             OC1=C(F)C=CC(=N)O1       3.05617    1.435410    0.976690   1.4827   68.64 -0.2033 -0.0466  0.1567  1083.8257  0.088313 -497.872711 -497.865254 -497.864310 -497.904677  28.335 -1384.291129 -1391.166118 -1398.277050 -1294.475138
132127  gdb_132128             FC1=C(F)C=CC(=N)O1       3.02329    1.429750    0.970700   1.2711   63.84 -0.2196 -0.0589  0.1607  1067.0968  0.076162 -521.889869 -521.882818 -521.881873 -521.921646  26.493 -1298.498099 -1304.739303 -1311.256612 -1215.336213
132128  gdb_132129            c1cc(=O)[nH]c(c1O)F       3.06560    1.395720    0.959070   3.4845   65.64 -0.2056 -0.0423  0.1634  1096.3435  0.089269 -497.907771 -497.900350 -497.899406 -497.939591  28.255 -1406.291595 -1413.189174 -1420.300106 -1316.383988
132129  gdb_132130               c1cc(=O)oc(c1F)O       3.09427    1.425430    0.975880   1.7871   63.44 -0.2214 -0.0595  0.1619  1064.6755  0.076282 -517.779509 -517.772301 -517.771357 -517.811264  27.195 -1338.076974 -1344.219659 -1350.737595 -1254.866143
132130  gdb_132131               c1cc(=O)oc(c1F)F       3.06267    1.419170    0.969790   3.0891   58.66 -0.2402 -0.0733  0.1669  1048.2072  0.063930 -541.794699 -541.787811 -541.786867 -541.826342  25.540 -1251.049006 -1256.503941 -1262.428881 -1174.540598
132131  gdb_132132             OC1=C(F)C=NC(=N)N1       3.18342    1.419070    0.981530   3.9993   66.96 -0.2042 -0.0466  0.1576  1077.1827  0.090288 -494.062059 -494.054756 -494.053812 -494.093966  27.717 -1342.233593 -1349.204591 -1356.315523 -1252.020390
132132  gdb_132133             FC1=C(F)C=NC(=N)N1       3.06602    1.418840    0.969970   1.9346   63.09 -0.2165 -0.0611  0.1554  1064.6475  0.077523 -518.074872 -518.067801 -518.066857 -518.106739  26.374 -1253.714036 -1259.942063 -1266.459999 -1170.248437
132133  gdb_132134             OC1=C(F)C=NC(=N)O1       3.12094    1.471150    0.999840   1.8717   64.06 -0.2249 -0.0656  0.1593  1048.6602  0.076988 -513.925639 -513.918420 -513.917476 -513.957717  26.850 -1268.899754 -1275.034910 -1281.552846 -1185.531418
132134  gdb_132135             FC1=C(F)C=NC(=N)O1       3.07023    1.455680    0.987480   2.4825   59.70 -0.2421 -0.0798  0.1623  1036.3489  0.064070 -537.937882 -537.930876 -537.929932 -537.969905  25.624 -1180.022517 -1185.402779 -1191.327719 -1103.392373
132135  gdb_132136             OC1=C(F)C=NC(=O)O1       3.01549    1.207000    0.861980   1.5131   59.98 -0.2530 -0.0695  0.1835  1170.9776  0.063899 -533.849940 -533.841851 -533.840907 -533.883636  27.819 -1233.668889 -1238.369559 -1244.294499 -1158.053427
132136  gdb_132137             c1c(c(oc(=O)n1)F)F       3.11071    1.440560    0.984600   3.3044   54.67 -0.2650 -0.0939  0.1711  1019.7545  0.051562 -557.844319 -557.837288 -557.836344 -557.876330  25.063 -1133.581831 -1138.057853 -1143.389796 -1063.681721
132137  gdb_132138             FC1=C(F)N=CC(=N)N1       3.05828    1.427950    0.973440   0.9791   64.48 -0.2122 -0.0684  0.1439  1063.5164  0.077348 -518.071091 -518.064081 -518.063137 -518.102770  26.464 -1251.341425 -1257.607730 -1264.125666 -1167.757853
132138  gdb_132139             OC1=C(F)N=CC(=N)O1       3.09739    1.480490    1.001700   3.2886   65.77 -0.2170 -0.0728  0.1442  1047.8272  0.076381 -513.919747 -513.912447 -513.911503 -513.951653  27.313 -1265.202471 -1271.286798 -1277.804734 -1181.726204
132139  gdb_132140             FC1=C(F)N=CC(=N)O1       3.05702    1.475370    0.995110   1.1730   60.57 -0.2354 -0.0858  0.1496  1031.2093  0.064326 -537.936423 -537.929545 -537.928601 -537.968133  25.424 -1179.106981 -1184.567565 -1190.492505 -1102.280427
132140  gdb_132141             c1c(=O)oc(c(n1)F)O       3.13942    1.470440    1.001400   2.0755   60.88 -0.2345 -0.0872  0.1473  1028.5983  0.064291 -533.824229 -533.817196 -533.816251 -533.855893  26.197 -1217.535005 -1222.898324 -1228.822637 -1140.644445
132141  gdb_132142             c1c(=O)oc(c(n1)F)F       3.09778    1.465170    0.994700   0.9854   55.71 -0.2552 -0.1018  0.1533  1012.3046  0.052025 -557.838652 -557.831945 -557.831001 -557.870209  24.494 -1130.025737 -1134.705072 -1140.037016 -1059.840738
132142  gdb_132143             CC1=CC(=N)C(F)=CN1       3.16220    1.312890    0.933120   6.0157   78.91 -0.1926 -0.0062  0.1864  1190.0156  0.125008 -442.073451 -442.065308 -442.064364 -442.106054  30.854 -1634.319580 -1643.430383 -1652.320303 -1525.050810
132143  gdb_132144             CC1=CC(=N)C(F)=CO1       3.20170    1.331680    0.946020   3.4276   74.30 -0.2225 -0.0283  0.1942  1163.1982  0.112570 -461.939827 -461.932070 -461.931126 -461.972149  29.226 -1562.740256 -1571.204725 -1579.501649 -1460.032720
132144  gdb_132145            Cc1cc(=O)c(c[nH]1)F       3.15947    1.316050    0.934480   7.4125   72.78 -0.2168 -0.0185  0.1983  1171.6398  0.112743 -461.969710 -461.961746 -461.960802 -462.002299  29.772 -1581.492107 -1589.826682 -1598.123606 -1478.952117
132145  gdb_132146               Cc1cc(=O)c(co1)F       3.19593    1.335000    0.947190   5.0116   68.45 -0.2435 -0.0426  0.2009  1145.2223  0.100036 -481.833647 -481.825961 -481.825017 -481.866018  28.405 -1508.382289 -1516.002758 -1523.706686 -1412.443065
132146  gdb_132147              Cc1c[nH]c(cc1=O)F       3.22062    1.303210    0.933060   5.4969   71.58 -0.2223 -0.0138  0.2085  1161.2901  0.112662 -461.976785 -461.968861 -461.967917 -462.009231  29.769 -1585.931734 -1594.291409 -1602.588333 -1483.302009
132147  gdb_132148               CC1=CNC(F)=NC1=N       3.23859    1.361520    0.964170   5.0464   72.37 -0.2172 -0.0157  0.2015  1135.3374  0.113688 -458.143877 -458.136060 -458.135116 -458.176223  29.438 -1529.908358 -1538.334548 -1546.631472 -1426.855692
132148  gdb_132149              Cc1c[nH]c(nc1=O)F       3.28134    1.361610    0.967980   6.7074   66.75 -0.2447 -0.0284  0.2164  1115.5481  0.101295 -478.041267 -478.033582 -478.032638 -478.073628  28.435 -1477.790598 -1485.411067 -1493.114995 -1381.484909
132149  gdb_132150               CC1=COC(F)=CC1=N       3.22569    1.324570    0.944400   1.4029   72.34 -0.2263 -0.0226  0.2037  1154.4478  0.112791 -461.945168 -461.937509 -461.936565 -461.977371  29.016 -1566.091782 -1574.617746 -1582.914670 -1463.309572
132150  gdb_132151                 Cc1coc(cc1=O)F       3.25415    1.326310    0.947730   2.9818   66.91 -0.2439 -0.0371  0.2067  1134.2081  0.100256 -481.842885 -481.835266 -481.834321 -481.875195  28.208 -1514.179217 -1521.841729 -1529.545030 -1418.201715
132151  gdb_132152               CC1=COC(F)=NC1=N       3.26705    1.385550    0.978750   2.7419   67.60 -0.2464 -0.0326  0.2138  1109.3061  0.101266 -478.011016 -478.003501 -478.002557 -478.043232  27.872 -1458.807823 -1466.534969 -1474.238897 -1362.411145
132152  gdb_132153                 Cc1coc(nc1=O)F       3.31042    1.385430    0.982560   4.6133   62.18 -0.2649 -0.0491  0.2158  1089.7862  0.088692 -497.906173 -497.898707 -497.897763 -497.938508  27.054 -1405.288835 -1412.158176 -1419.269108 -1315.704395
132153  gdb_132154             CC1=NC(=N)C(F)=CN1       3.18362    1.370480    0.963820   6.7299   74.02 -0.2094 -0.0128  0.1967  1144.2816  0.113119 -458.130879 -458.122821 -458.121877 -458.163805  29.826 -1521.751996 -1530.026957 -1538.323881 -1419.063285
132154  gdb_132155             CC1=NC(=N)C(F)=CO1       3.21472    1.390040    0.976300   4.2850   69.53 -0.2382 -0.0347  0.2035  1118.8941  0.100545 -477.999052 -477.991311 -477.990367 -478.031657  28.393 -1451.300305 -1458.885634 -1466.589562 -1355.147729
132155  gdb_132156               Cc1nc(=O)c(co1)F       3.24631    1.390900    0.979620   5.3766   63.73 -0.2596 -0.0518  0.2077  1099.9978  0.088028 -497.893781 -497.886115 -497.885170 -497.926489  27.553 -1397.512744 -1404.256583 -1411.366887 -1308.162365
132156  gdb_132157             NC1=CC(=N)C(F)=CN1       3.19426    1.329130    0.940630   6.0203   75.50 -0.1918 -0.0050  0.1869  1151.0026  0.114583 -458.122502 -458.114771 -458.113827 -458.154454  30.253 -1516.495353 -1524.975509 -1533.272433 -1413.195449
132157  gdb_132158             NC1=CC(=N)C(F)=CO1       3.23832    1.352900    0.955050   4.5024   71.13 -0.2099 -0.0186  0.1913  1122.3939  0.101777 -477.991729 -477.984178 -477.983234 -478.023639  29.141 -1446.705057 -1454.409612 -1462.113540 -1350.116361
132158  gdb_132159            c1c(=O)c(c[nH]c1N)F       3.18996    1.333330    0.941980   7.6977   69.37 -0.2148 -0.0128  0.2020  1132.4644  0.102087 -478.019446 -478.011780 -478.010836 -478.051421  29.468 -1464.097724 -1471.730116 -1479.434044 -1367.549816
132159  gdb_132160               c1c(=O)c(coc1N)F       3.23007    1.358600    0.957010   6.2036   65.35 -0.2339 -0.0288  0.2051  1103.4380  0.089250 -497.887269 -497.879804 -497.878860 -497.919157  28.379 -1393.426405 -1400.296374 -1407.407306 -1303.561469
132160  gdb_132161               NC1=CNC(F)=CC1=N       3.28555    1.314490    0.939750   3.7119   75.17 -0.1803  0.0021  0.1824  1142.7586  0.114167 -458.128584 -458.120790 -458.119846 -458.160541  30.617 -1520.311862 -1528.752486 -1537.049410 -1417.015096
132161  gdb_132162            c1c(=O)c(c[nH]c1F)N       3.31444    1.318280    0.944020   5.2098   69.52 -0.1973 -0.0111  0.1863  1121.3229  0.102088 -478.028554 -478.021020 -478.020076 -478.060308  29.433 -1469.813076 -1477.528299 -1485.232227 -1373.126489
132162  gdb_132163               NC1=CNC(F)=NC1=N       3.32805    1.378510    0.975660   4.7860   70.22 -0.1948 -0.0070  0.1878  1095.6881  0.102941 -474.195608 -474.188086 -474.187142 -474.227418  29.259 -1413.765854 -1421.487980 -1429.191908 -1316.754218
132163  gdb_132164          c1c(c(=O)nc([nH]1)F)N       3.36943    1.381290    0.980540   6.5602   64.70 -0.2112 -0.0217  0.1896  1075.0551  0.090662 -494.092965 -494.085638 -494.084694 -494.124673  28.178 -1361.627387 -1368.583324 -1375.694256 -1271.289308
132164  gdb_132165               NC1=COC(F)=CC1=N       3.33021    1.336730    0.954710   1.3098   70.11 -0.2056 -0.0200  0.1855  1115.6620  0.102009 -477.996356 -477.988990 -477.988046 -478.028046  28.843 -1449.608541 -1457.429186 -1465.133114 -1352.881794
132165  gdb_132166               c1c(=O)c(coc1F)N       3.36058    1.340590    0.959120   2.9086   64.77 -0.2205 -0.0348  0.1858  1094.4237  0.089620 -497.894133 -497.886886 -497.885941 -497.925767  27.939 -1397.733627 -1404.740392 -1411.850697 -1307.709303
132166  gdb_132167               NC1=COC(F)=NC1=N       3.36731    1.401710    0.990640   2.9067   65.31 -0.2181 -0.0278  0.1904  1069.9099  0.090504 -494.061969 -494.054749 -494.053805 -494.093638  27.725 -1342.177118 -1349.200198 -1356.311130 -1251.814567
132167  gdb_132168             c1c(c(=O)nc(o1)F)N       3.41105    1.404120    0.995560   4.7226   60.03 -0.2329 -0.0448  0.1881  1049.5528  0.078019 -513.957150 -513.950036 -513.949092 -513.988810  26.850 -1288.673190 -1294.874234 -1301.392170 -1205.042556
132168  gdb_132169      NC1=[NH+]C(=N)C(F)=C[N-]1       3.22436    1.393720    0.974020   3.4529   70.88 -0.2048 -0.0233  0.1815  1102.2651  0.103214 -474.199460 -474.192001 -474.191056 -474.231256  28.876 -1416.183019 -1423.944678 -1431.647978 -1319.162597
132169  gdb_132170             NC1=NC(=N)C(F)=CO1       3.24591    1.421460    0.988970   5.5293   66.03 -0.2311 -0.0221  0.2090  1075.5856  0.090148 -494.058836 -494.051405 -494.050461 -494.090770  28.196 -1340.211132 -1347.101808 -1354.212740 -1250.014871
132170  gdb_132171             c1c(c(=O)nc(o1)N)F       3.27207    1.425630    0.993260   6.4967   60.32 -0.2505 -0.0364  0.2141  1055.5089  0.077574 -513.955298 -513.947896 -513.946952 -513.987295  27.460 -1287.511044 -1293.531365 -1300.049301 -1204.091880
132171  gdb_132172             OC1=CC(=N)C(F)=CN1       3.20764    1.329570    0.941680   6.2286   71.17 -0.2013 -0.0138  0.1875  1127.4981  0.101572 -477.996217 -477.988595 -477.987651 -478.028161  29.381 -1449.521317 -1457.181320 -1464.885248 -1352.953957
132172  gdb_132173               OC1=CNC(F)=CC1=N       3.21937    1.320420    0.936370   5.2692   70.60 -0.1909 -0.0018  0.1891  1126.9642  0.101182 -477.993916 -477.986064 -477.985120 -478.026226  29.782 -1448.077419 -1455.593094 -1463.297022 -1351.739727
132173  gdb_132174             FC1=CC(=N)C(F)=CN1       3.21960    1.304010    0.928100   5.1628   66.49 -0.2055 -0.0162  0.1893  1106.7651  0.089206 -502.022276 -502.014917 -502.013972 -502.054174  27.874 -1369.313744 -1376.250229 -1383.360533 -1279.490223
132174  gdb_132175             FC1=CC(=N)C(F)=CO1       3.26102    1.327460    0.943420   2.5059   61.89 -0.2360 -0.0376  0.1984  1079.5378  0.077157 -521.888090 -521.881236 -521.880292 -521.919620  25.950 -1297.381760 -1303.746584 -1310.264520 -1214.064880
132175  gdb_132176            c1c(=O)c(c[nH]c1F)O       3.23956    1.323340    0.939540   6.7070   64.82 -0.2131 -0.0151  0.1980  1106.7957  0.089166 -497.893987 -497.886474 -497.885530 -497.925883  28.620 -1397.642011 -1404.481859 -1411.592791 -1307.782094
132176  gdb_132177               c1c(=O)c(coc1F)F       3.25714    1.331110    0.944940   3.4953   56.45 -0.2577 -0.0512  0.2065  1061.4832  0.064663 -541.781905 -541.775142 -541.774198 -541.813434  25.105 -1243.020655 -1248.554030 -1254.478970 -1166.440712
132177  gdb_132178             OC1=NC(=N)C(F)=CN1       3.22877    1.402840    0.977940   5.5215   65.61 -0.2149 -0.0158  0.1991  1077.3183  0.090682 -494.070983 -494.063697 -494.062752 -494.102796  27.801 -1347.833484 -1354.815149 -1361.925453 -1257.561294
132178  gdb_132179             FC1=NC(=N)C(F)=CN1       3.25102    1.364620    0.961170   5.5143   61.87 -0.2257 -0.0262  0.1994  1062.0442  0.077870 -518.084974 -518.077900 -518.076956 -518.116744  26.493 -1260.053132 -1266.279277 -1272.797212 -1176.526664
132179  gdb_132180             OC1=NC(=N)C(F)=CO1       3.26975    1.420100    0.990090   4.9275   61.46 -0.2439 -0.0341  0.2097  1054.1514  0.077934 -513.931591 -513.924549 -513.923605 -513.963299  26.475 -1272.634688 -1278.880912 -1285.398848 -1189.034174
132180  gdb_132181             FC1=NC(=N)C(F)=CO1       3.28188    1.389590    0.976240   2.7713   57.40 -0.2559 -0.0457  0.2102  1036.3000  0.065531 -537.949523 -537.942805 -537.941861 -537.981089  24.832 -1187.327349 -1192.888334 -1198.813274 -1110.410433
132181  gdb_132182             c1c(c(=O)nc(o1)O)F       3.28870    1.428990    0.996150   4.0580   55.64 -0.2657 -0.0499  0.2158  1032.5349  0.065904 -533.831511 -533.824690 -533.823746 -533.863111  25.241 -1222.104525 -1227.600877 -1233.525817 -1145.173805
132182  gdb_132183             c1c(c(=O)nc(o1)F)F       3.31439    1.391240    0.979920   4.4818   51.88 -0.2797 -0.0639  0.2157  1017.2884  0.053069 -557.843763 -557.837149 -557.836204 -557.875327  23.963 -1133.232936 -1137.970629 -1143.301945 -1063.052329
132183  gdb_132184             CC1=CC(=N)C=C(F)O1       1.96084    1.797540    0.943310   2.3342   73.97 -0.2241 -0.0212  0.2029  1163.9998  0.112448 -461.948479 -461.940759 -461.939815 -461.980804  29.132 -1568.169464 -1576.657151 -1584.954075 -1465.463811
132184  gdb_132185             CC1=CC(=N)N=C(F)N1       1.95428    1.835210    0.952060   5.8157   73.49 -0.2162 -0.0160  0.2001  1154.2447  0.113382 -458.145451 -458.137535 -458.136591 -458.178007  29.559 -1530.896057 -1539.260124 -1547.557048 -1427.975168
132185  gdb_132186             CC1=CC(=N)N=C(F)O1       2.02050    1.858110    0.973810   3.6828   69.29 -0.2437 -0.0313  0.2124  1121.5687  0.100951 -478.014815 -478.007250 -478.006306 -478.047138  27.955 -1461.191730 -1468.887500 -1476.591428 -1364.862195
132186  gdb_132187            Cc1cc(=O)cc([nH]1)F       1.86666    1.805550    0.923080   6.2155   72.04 -0.2197 -0.0149  0.2048  1176.3716  0.112475 -461.977471 -461.969530 -461.968586 -462.010001  29.825 -1586.362205 -1594.711212 -1603.008136 -1483.785191
132187  gdb_132188               Cc1cc(=O)cc(o1)F       1.97064    1.792660    0.944230   3.9755   67.90 -0.2390 -0.0358  0.2031  1142.9075  0.100021 -481.845841 -481.838229 -481.837285 -481.878160  28.259 -1516.034134 -1523.701039 -1531.404967 -1420.062280
132188  gdb_132189            Cc1cc(=O)nc([nH]1)F       1.94859    1.843340    0.952880   7.5417   67.21 -0.2414 -0.0292  0.2122  1134.1496  0.101105 -478.042739 -478.035017 -478.034073 -478.075216  28.493 -1478.714291 -1486.311542 -1494.015470 -1382.481393
132189  gdb_132190               Cc1cc(=O)nc(o1)F       2.02541    1.857250    0.974710   5.5986   63.22 -0.2606 -0.0479  0.2127  1101.5951  0.088439 -497.910072 -497.902594 -497.901650 -497.942455  27.095 -1407.735493 -1414.597304 -1421.708236 -1318.181173
132190  gdb_132191             CC1=NC(=N)C=C(F)N1       1.96483    1.813020    0.948520   5.6906   73.36 -0.2121 -0.0170  0.1951  1154.4714  0.112849 -458.138316 -458.130229 -458.129284 -458.171222  29.908 -1526.418780 -1534.675543 -1542.971840 -1423.717520
132191  gdb_132192             CC1=NC(=N)C=C(F)O1       2.00896    1.853880    0.969950   3.3919   69.15 -0.2383 -0.0334  0.2049  1121.9182  0.100538 -478.010775 -478.003099 -478.002155 -478.043294  28.257 -1458.656593 -1466.282710 -1473.986638 -1362.450051
132192  gdb_132193             CC1=NC(=N)N=C(F)N1       2.00756    1.885250    0.978180   6.2989   68.62 -0.2374 -0.0307  0.2067  1113.6665  0.101393 -474.200812 -474.192954 -474.192010 -474.233765  28.573 -1417.031411 -1424.542694 -1432.246622 -1320.737018
132193  gdb_132194             CC1=NC(=N)N=C(F)O1       1.99322    1.982640    1.000120   3.8707   64.59 -0.2656 -0.0446  0.2209  1082.0973  0.088924 -494.072497 -494.064976 -494.064032 -494.105093  27.072 -1348.783532 -1355.617733 -1362.728665 -1259.002682
132194  gdb_132195               Cc1nc(=O)cc(o1)F       2.00837    1.855980    0.970390   4.3268   63.32 -0.2572 -0.0457  0.2115  1102.5769  0.087986 -497.906703 -497.899099 -497.898155 -497.939331  27.411 -1405.621415 -1412.404160 -1419.515092 -1316.220835
132195  gdb_132196               Cc1nc(=O)nc(o1)F       2.00383    1.978950    1.001840   5.5753   58.62 -0.2791 -0.0595  0.2195  1062.3293  0.076375 -513.969217 -513.961751 -513.960806 -514.002029  26.237 -1296.245341 -1302.225502 -1308.742811 -1213.337597
132196  gdb_132197             NC1=CC(=N)C=C(F)N1       1.89518    1.820260    0.930620   4.7929   75.20 -0.1950  0.0034  0.1983  1160.5287  0.114304 -458.126858 -458.119147 -458.118203 -458.158854  30.220 -1519.228782 -1527.721489 -1536.018413 -1415.956488
132197  gdb_132198             NC1=CC(=N)C=C(F)O1       2.00679    1.809530    0.952390   3.4330   70.91 -0.2104 -0.0077  0.2026  1126.3889  0.101659 -477.999563 -477.992035 -477.991090 -478.031531  29.015 -1451.620962 -1459.339950 -1467.043251 -1355.068662
132198  gdb_132199             NC1=CC(=N)N=C(F)N1       1.96653    1.871580    0.960940   6.2424   70.43 -0.2084 -0.0011  0.2072  1117.0144  0.102857 -474.194880 -474.187320 -474.186376 -474.226881  29.056 -1413.309028 -1421.007308 -1428.711236 -1316.417246
132199  gdb_132200             NC1=CC(=N)N=C(F)O1       2.05119    1.886710    0.983570   4.9189   66.44 -0.2223 -0.0142  0.2080  1083.7210  0.090183 -494.066660 -494.059303 -494.058359 -494.098589  27.856 -1345.120762 -1352.057874 -1359.168806 -1254.921364
132200  gdb_132201            c1c(=O)cc([nH]c1N)F       1.90244    1.817130    0.931100   6.5343   68.86 -0.2164 -0.0053  0.2111  1139.4724  0.101842 -478.027095 -478.019459 -478.018514 -478.059089  29.450 -1468.897540 -1476.548757 -1484.252058 -1372.361555
132201  gdb_132202               c1c(=O)cc(oc1N)F       2.01706    1.806010    0.953540   5.1597   64.95 -0.2302 -0.0194  0.2108  1104.8035  0.089229 -497.898622 -497.891214 -497.890270 -497.930522  28.198 -1400.550515 -1407.456251 -1414.567183 -1310.693109
132202  gdb_132203            c1c([nH]c(nc1=O)F)N       1.95908    1.882930    0.961590   8.2058   64.21 -0.2337 -0.0130  0.2207  1096.8109  0.090385 -494.093369 -494.085902 -494.084958 -494.125374  28.243 -1361.880900 -1368.748986 -1375.859918 -1271.729192
132203  gdb_132204               c1c(oc(nc1=O)F)N       2.05697    1.886270    0.984550   6.9174   60.50 -0.2462 -0.0277  0.2185  1063.3717  0.077645 -513.964099 -513.956829 -513.955885 -513.996023  27.096 -1293.033750 -1299.136903 -1305.654839 -1209.568778
132204  gdb_132205      NC1=[NH+]C(=N)C=C(F)[N-]1       2.01684    1.846050    0.964430   3.4181   70.43 -0.2059 -0.0162  0.1897  1110.7698  0.103137 -474.213705 -474.206268 -474.205324 -474.245530  28.917 -1425.121885 -1432.897349 -1440.601277 -1328.119661
132205  gdb_132206             NC1=NC(=N)C=C(F)O1       2.07680    1.860640    0.981800   4.6856   65.83 -0.2297 -0.0099  0.2198  1082.3201  0.090154 -494.070402 -494.063024 -494.062080 -494.102326  28.019 -1347.468901 -1354.392835 -1361.503767 -1257.266365
132206  gdb_132207             NC1=NC(=N)N=C(F)N1       2.03510    1.922380    0.990060   6.8450   65.56 -0.2301 -0.0105  0.2196  1074.1971  0.091167 -490.258480 -490.251052 -490.250108 -490.290588  28.031 -1304.614429 -1311.506360 -1318.617292 -1214.167164
132207  gdb_132208             NC1=NC(=N)N=C(F)O1       2.05675    1.995130    1.013070   5.2070   61.47 -0.2475 -0.0203  0.2272  1041.9522  0.078482 -510.132938 -510.125671 -510.124727 -510.164956  26.927 -1238.106632 -1244.211040 -1250.728976 -1154.340456
132208  gdb_132209               c1c(=O)nc(oc1F)N       2.08264    1.859980    0.982780   5.4633   60.08 -0.2471 -0.0249  0.2221  1062.0850  0.077540 -513.967726 -513.960378 -513.959434 -513.999729  27.272 -1295.309725 -1301.363932 -1307.881868 -1211.894327
132209  gdb_132210             c1(nc(=O)nc(o1)F)N       2.07497    1.986680    1.015030   7.0609   55.58 -0.2679 -0.0333  0.2345  1021.6680  0.065742 -530.031972 -530.024601 -530.023657 -530.064370  26.239 -1187.020497 -1192.171091 -1198.096031 -1110.230338
132210  gdb_132211             OC1=CC(=N)C=C(F)N1       1.89508    1.825230    0.931620   4.9643   70.82 -0.2052 -0.0063  0.1988  1138.8353  0.101361 -478.000132 -477.992546 -477.991602 -478.032103  29.304 -1451.978015 -1459.660608 -1467.364536 -1355.427598
132211  gdb_132212             FC1=CC(=N)C=C(F)N1       1.86245    1.821020    0.920750   4.0204   66.07 -0.2086 -0.0047  0.2039  1120.0529  0.088678 -502.025686 -502.018151 -502.017206 -502.058075  28.027 -1371.453550 -1378.279593 -1385.389897 -1281.938136
132212  gdb_132213             FC1=CC(=N)C=C(F)O1       1.96930    1.814330    0.944320   1.7019   61.71 -0.2369 -0.0268  0.2101  1086.3634  0.077022 -521.895169 -521.888328 -521.887384 -521.926761  25.866 -1301.823896 -1308.196878 -1314.714814 -1218.545922
132213  gdb_132214             OC1=CC(=N)N=C(F)N1       1.96841    1.873840    0.961760   5.8631   65.98 -0.2204 -0.0105  0.2099  1095.6417  0.089815 -494.067297 -494.059822 -494.058878 -494.099306  28.212 -1345.520486 -1352.383551 -1359.494483 -1255.371288
132214  gdb_132215             OC1=NC(=N)C=C(F)N1       2.03056    1.831870    0.963050   4.5556   65.15 -0.2168 -0.0050  0.2119  1091.8218  0.090403 -494.078398 -494.071047 -494.070103 -494.110376  27.855 -1352.486463 -1359.427340 -1366.538272 -1262.317812
132215  gdb_132216             FC1=CC(=N)N=C(F)N1       1.96982    1.835780    0.950220   4.4952   61.37 -0.2281 -0.0170  0.2111  1076.6619  0.077536 -518.091809 -518.084638 -518.083694 -518.123791  26.595 -1264.342156 -1270.507432 -1277.025368 -1180.948720
132216  gdb_132217             OC1=CC(=N)N=C(F)O1       2.05229    1.895420    0.985370   4.0936   61.56 -0.2367 -0.0235  0.2132  1061.8518  0.077586 -513.942454 -513.935285 -513.934340 -513.974326  26.640 -1279.451318 -1285.617849 -1292.135157 -1195.953715
132217  gdb_132218             OC1=NC(=N)C=C(F)O1       2.08338    1.864610    0.983970   3.9795   61.26 -0.2430 -0.0222  0.2209  1061.5907  0.077895 -513.942663 -513.935655 -513.934711 -513.974381  26.345 -1279.582467 -1285.850027 -1292.367963 -1195.988228
132218  gdb_132219             FC1=CC(=N)N=C(F)O1       2.03279    1.871160    0.974320   1.8890   57.21 -0.2554 -0.0349  0.2205  1044.2247  0.065521 -537.960143 -537.953468 -537.952524 -537.991713  24.682 -1193.991495 -1199.579462 -1205.504402 -1117.077089
132219  gdb_132220            c1c(=O)cc([nH]c1O)F       1.91755    1.820210    0.933810   5.3571   63.93 -0.2220 -0.0049  0.2171  1115.5275  0.089261 -497.907074 -497.899646 -497.898701 -497.938954  28.391 -1405.854221 -1412.747407 -1419.857712 -1315.984264
132220  gdb_132221               c1c(=O)cc(oc1F)F       1.97860    1.810290    0.945350   2.4391   56.07 -0.2526 -0.0416  0.2110  1065.3996  0.064589 -541.792550 -541.785831 -541.784887 -541.824096  24.978 -1249.700489 -1255.261473 -1261.186413 -1173.131213
132221  gdb_132222               c1c(=O)nc(oc1O)F       2.05794    1.894760    0.986490   5.7236   55.86 -0.2628 -0.0387  0.2241  1041.8884  0.065216 -533.838969 -533.831978 -533.831034 -533.870764  25.643 -1226.784488 -1232.174162 -1238.099102 -1149.976131
132222  gdb_132223               c1c(=O)nc(oc1F)O       2.09278    1.868870    0.987250   3.0525   55.43 -0.2617 -0.0382  0.2235  1039.9161  0.065875 -533.843571 -533.836807 -533.835863 -533.875173  25.056 -1229.672284 -1235.204403 -1241.129343 -1152.742818
132223  gdb_132224               c1c(=O)nc(oc1F)F       2.03507    1.872830    0.975290   3.6334   51.65 -0.2758 -0.0528  0.2231  1024.5720  0.053016 -557.855400 -557.848826 -557.847882 -557.886986  23.812 -1140.535258 -1145.298051 -1150.629995 -1070.368457
132224  gdb_132225             OC1=NC(=N)N=C(F)N1       2.04647    1.933330    0.994150   5.1780   60.56 -0.2398 -0.0189  0.2209  1050.4418  0.078982 -510.141105 -510.133991 -510.133047 -510.173117  26.466 -1243.231498 -1249.431915 -1255.949851 -1159.461557
132225  gdb_132226             OC1=NC(=N)N=C(F)O1       2.06315    1.998040    1.015040   4.8478   56.90 -0.2659 -0.0338  0.2321  1021.7068  0.066229 -530.003466 -529.996610 -529.995666 -530.035238  25.202 -1169.132726 -1174.606487 -1180.531427 -1091.949746
132226  gdb_132227             FC1=NC(=N)N=C(F)O1       2.01933    1.999450    1.004670   2.8807   52.73 -0.2821 -0.0460  0.2361  1004.2987  0.053918 -554.019864 -554.013360 -554.012416 -554.051460  23.492 -1082.862788 -1087.668880 -1093.000824 -1012.342072
132227  gdb_132228             c1(=O)nc(oc(n1)F)O       2.08210    1.998500    1.019720   4.4998   51.02 -0.2838 -0.0486  0.2352   999.8155  0.054262 -549.906054 -549.899429 -549.898485 -549.937775  23.864 -1120.276757 -1125.006920 -1130.338864 -1049.799339
132228  gdb_132229             c1(=O)nc(oc(n1)F)F       2.03071    1.995750    1.006540   3.9455   47.25 -0.2989 -0.0645  0.2344   984.7456  0.041399 -573.916333 -573.909889 -573.908945 -573.948076  22.647 -1030.167093 -1034.122282 -1038.861230  -966.476184
132229  gdb_132230             FC1=CC(=N)NC(=O)N1       2.02216    1.835760    0.962230   1.3154   65.05 -0.2350 -0.0218  0.2133  1090.9373  0.090802 -494.103521 -494.096273 -494.095329 -494.135454  27.530 -1368.251372 -1375.256882 -1382.367814 -1278.054483
132230  gdb_132231             FC1=CC(=N)NC(=O)O1       2.08433    1.860580    0.983050   1.1946   61.00 -0.2584 -0.0345  0.2239  1060.9021  0.078326 -513.971543 -513.964586 -513.963642 -514.003340  26.010 -1297.704927 -1304.004490 -1310.522426 -1214.160262
132231  gdb_132232             FC1=CC(=N)OC(=O)O1       2.16009    1.864910    1.000840   1.8498   57.45 -0.2729 -0.0501  0.2228  1032.4688  0.065019 -533.839200 -533.832287 -533.831343 -533.871181  25.159 -1226.929442 -1232.368063 -1238.293003 -1150.237802
132232  gdb_132233             FC1=CC(=O)NC(=N)N1       2.03332    1.826230    0.962110   4.4208   64.86 -0.2397 -0.0279  0.2118  1090.5451  0.090572 -494.098915 -494.091587 -494.090643 -494.130941  27.747 -1365.361065 -1372.316375 -1379.427307 -1275.222535
132233  gdb_132234             FC1=CC(=O)NC(=N)O1       2.09654    1.850110    0.982820   2.2257   60.72 -0.2630 -0.0417  0.2213  1059.6634  0.078059 -513.969942 -513.962913 -513.961969 -514.001891  26.182 -1296.700285 -1302.954668 -1309.472604 -1213.251001
132234  gdb_132235        c1c(=O)[nH]c(=O)[nH]c1F       2.03430    1.835550    0.964910   3.0007   59.39 -0.2588 -0.0360  0.2228  1069.0004  0.078827 -514.008571 -514.001569 -514.000625 -514.040320  26.278 -1320.940330 -1327.211655 -1333.729591 -1237.365544
132235  gdb_132236           c1c(=O)[nH]c(=O)oc1F       2.09514    1.860750    0.985500   1.3259   55.49 -0.2842 -0.0507  0.2335  1039.4127  0.066126 -533.875351 -533.868561 -533.867617 -533.907056  24.957 -1249.614520 -1255.130324 -1261.055264 -1172.749688
132236  gdb_132237             FC1=CC(=O)OC(=N)O1       2.15416    1.864180    0.999350   4.0168   57.15 -0.2818 -0.0593  0.2225  1032.8427  0.064717 -533.833835 -533.826820 -533.825876 -533.866170  25.339 -1223.562856 -1228.937471 -1234.862411 -1147.093355
132237  gdb_132238             FC1=NC(=N)NC(=O)N1       2.04157    1.946090    0.996340   2.3148   60.19 -0.2597 -0.0344  0.2253  1046.4537  0.079777 -510.174011 -510.167035 -510.166091 -510.205885  25.939 -1263.880310 -1270.167322 -1276.685258 -1180.023772
132238  gdb_132239             FC1=NC(=N)NC(=O)O1       2.07563    1.995060    1.017270   0.8770   56.36 -0.2816 -0.0476  0.2340  1017.8679  0.067053 -530.040715 -530.033949 -530.033005 -530.072509  24.662 -1192.506808 -1198.037045 -1203.961985 -1115.337634
132239  gdb_132240             FC1=NC(=N)OC(=O)O1       2.14790    1.991800    1.033450   0.4573   52.90 -0.3064 -0.0641  0.2423   992.5059  0.053495 -549.900884 -549.894150 -549.893206 -549.932917  23.908 -1117.032536 -1121.694300 -1127.026244 -1046.750900
132240  gdb_132241             FC1=NC(=O)NC(=N)N1       2.04246    1.939960    0.994940   5.1580   59.98 -0.2681 -0.0378  0.2303  1048.2494  0.079367 -510.164941 -510.157892 -510.156948 -510.196870  26.205 -1258.188803 -1264.430007 -1270.947943 -1174.366778
132241  gdb_132242             FC1=NC(=O)NC(=N)O1       2.08571    1.981270    1.016070   3.0140   56.08 -0.2864 -0.0527  0.2337  1018.5369  0.066628 -530.034079 -530.027235 -530.026290 -530.066015  24.877 -1188.342659 -1193.823950 -1199.748262 -1111.262591
132242  gdb_132243             FC1=NC(=O)OC(=N)O1       2.14505    1.994300    1.033470   3.9263   52.46 -0.3151 -0.0716  0.2435   992.3141  0.053251 -549.896499 -549.889677 -549.888733 -549.928795  24.038 -1114.280909 -1118.887453 -1124.219397 -1044.164308
132243  gdb_132244                 C#Cc1cccc(c1)F       3.39397    1.183730    0.877630   1.1105   82.19 -0.2382 -0.0375  0.2007  1209.7200  0.100969 -407.553657 -407.546393 -407.545448 -407.585399  28.347 -1606.037749 -1613.924283 -1621.627583 -1510.215870
132244  gdb_132245               c1cc(cc(c1)F)C#N       3.39752    1.188350    0.880410   3.9769   75.17 -0.2688 -0.0605  0.2083  1180.4065  0.090858 -423.658371 -423.651506 -423.650561 -423.689913  26.104 -1523.142556 -1530.390285 -1537.500589 -1433.572548
132245  gdb_132246                 C#Cc1ccnc(c1)F       3.62559    1.185170    0.893200   2.9205   77.03 -0.2642 -0.0590  0.2052  1176.0504  0.089546 -423.607659 -423.600582 -423.599638 -423.639332  27.056 -1491.320319 -1498.435016 -1505.545948 -1401.832516
132246  gdb_132247                 c1cnc(cc1C#N)F       3.62622    1.189690    0.895800   1.6995   70.27 -0.2866 -0.0832  0.2033  1147.3865  0.079260 -439.709742 -439.703034 -439.702089 -439.741229  24.945 -1406.774149 -1413.231217 -1419.748525 -1323.547003
132247  gdb_132248                 C#Cc1cc(cnc1)F       3.52219    1.188660    0.888730   1.6337   77.96 -0.2498 -0.0532  0.1966  1180.9660  0.089364 -423.598075 -423.590949 -423.590005 -423.629772  27.226 -1485.306273 -1492.390222 -1499.501154 -1395.833530
132248  gdb_132249                 c1c(cncc1F)C#N       3.52121    1.193690    0.891480   2.7328   70.98 -0.2822 -0.0769  0.2054  1152.0742  0.079133 -439.700989 -439.694237 -439.693292 -439.732503  25.076 -1401.281563 -1407.711020 -1414.228328 -1318.071359
132249  gdb_132250                 C#Cc1cc(ccn1)F       3.52210    1.203250    0.896860   0.9337   77.78 -0.2528 -0.0488  0.2040  1173.3263  0.089335 -423.599335 -423.592238 -423.591294 -423.631013  27.156 -1486.096934 -1493.199081 -1500.310013 -1396.612268
132250  gdb_132251                 c1cnc(cc1F)C#N       3.52769    1.207180    0.899400   4.6734   70.71 -0.2903 -0.0729  0.2175  1145.1600  0.079062 -439.702302 -439.695574 -439.694630 -439.733789  25.046 -1402.105482 -1408.550000 -1415.067936 -1318.878336
132251  gdb_132252                 C#Cc1cc(ncn1)F       3.77800    1.205100    0.913660   2.2244   72.40 -0.2771 -0.0702  0.2069  1139.5559  0.077842 -439.656686 -439.649739 -439.648795 -439.688333  25.959 -1373.481032 -1379.788125 -1386.306060 -1290.354287
132252  gdb_132253                 c1c(ncnc1F)C#N       3.78036    1.208970    0.916020   2.2982   65.56 -0.3007 -0.0955  0.2052  1112.0429  0.067429 -455.756823 -455.750227 -455.749282 -455.788284  23.951 -1287.713729 -1293.351897 -1299.276210 -1210.847641
132253  gdb_132254                 C#Cc1cccc(n1)F       3.39902    1.254580    0.916350   2.9837   78.16 -0.2477 -0.0537  0.1940  1156.4852  0.089411 -423.606562 -423.599490 -423.598546 -423.638216  27.094 -1490.631942 -1497.749776 -1504.860708 -1401.132216
132254  gdb_132255               c1cc(nc(c1)F)C#N       3.40275    1.259210    0.919090   5.4927   70.97 -0.2808 -0.0775  0.2033  1128.4459  0.079144 -439.709320 -439.702617 -439.701673 -439.740783  24.985 -1406.509340 -1412.969545 -1419.487481 -1323.267134
132255  gdb_132256                 C#Cc1ccnc(n1)F       3.62445    1.256500    0.933040   3.6946   72.72 -0.2738 -0.0753  0.1985  1123.2978  0.077886 -439.658733 -439.651817 -439.650873 -439.690357  25.857 -1374.765542 -1381.092088 -1387.610024 -1291.624365
132256  gdb_132257                 c1cnc(nc1C#N)F       3.62903    1.260260    0.935420   3.7161   65.81 -0.2969 -0.1006  0.1963  1096.1075  0.067462 -455.758555 -455.751985 -455.751040 -455.789997  23.866 -1288.800575 -1294.455058 -1300.379371 -1211.922564
132257  gdb_132258                 C#Cc1cncc(n1)F       3.51029    1.260290    0.927350   1.3420   74.58 -0.2601 -0.0742  0.1859  1128.8437  0.077504 -439.648072 -439.641110 -439.640166 -439.679710  26.120 -1368.075669 -1374.373349 -1380.891285 -1284.943277
132258  gdb_132259               c1c(nc(cn1)F)C#N       3.51143    1.264760    0.929840   3.4801   67.36 -0.2948 -0.0987  0.1961  1101.4832  0.067134 -455.748667 -455.742056 -455.741112 -455.780123  24.087 -1282.595766 -1288.224521 -1294.149461 -1205.726541
132259  gdb_132260                 C#Cc1nccc(n1)F       3.52285    1.277680    0.937620   1.6163   73.30 -0.2679 -0.0643  0.2036  1120.0542  0.077671 -439.655032 -439.648089 -439.647145 -439.686653  26.017 -1372.443132 -1378.752735 -1385.270671 -1289.300072
132260  gdb_132261                 c1cnc(nc1F)C#N       3.52935    1.281620    0.940200   5.5145   66.17 -0.2988 -0.0894  0.2094  1093.0861  0.067322 -455.755733 -455.749151 -455.748207 -455.787151  23.979 -1287.029744 -1292.676698 -1298.601638 -1210.136674
132261  gdb_132262                 C#Cc1ncnc(n1)F       3.77114    1.279170    0.955170   1.7936   67.71 -0.2922 -0.0866  0.2056  1087.2133  0.066199 -455.710291 -455.703487 -455.702543 -455.741902  24.798 -1258.514480 -1264.022127 -1269.947067 -1181.742519
132262  gdb_132263               c1nc(nc(n1)F)C#N       3.77609    1.282630    0.957420   3.0131   60.83 -0.3192 -0.1133  0.2059  1061.0655  0.055706 -471.807821 -471.801359 -471.800415 -471.839232  22.867 -1171.111262 -1175.944336 -1181.276280 -1100.591173
132263  gdb_132264             CC1=CC(=N)NC(F)=N1       1.94711    1.842450    0.952220   1.3079   73.71 -0.2213 -0.0304  0.1909  1154.8287  0.113460 -458.149385 -458.141672 -458.140728 -458.181673  29.211 -1533.364677 -1541.856129 -1550.153053 -1430.275616
132264  gdb_132265             CC1=CC(=N)OC(F)=C1       2.02531    1.732780    0.939250   2.9705   75.03 -0.2139 -0.0398  0.1741  1169.6518  0.111823 -461.955077 -461.947248 -461.946304 -461.987573  29.475 -1572.309768 -1580.729056 -1589.025980 -1469.711419
132265  gdb_132266             CC1=CC(=N)OC(F)=N1       2.04415    1.829090    0.971100   1.2161   70.06 -0.2397 -0.0499  0.1899  1124.9915  0.100530 -478.019924 -478.012338 -478.011394 -478.052229  28.161 -1464.397673 -1472.080266 -1479.784194 -1368.056844
132266  gdb_132267            Cc1cc(=O)[nH]c(c1)F       1.93507    1.748280    0.923710   3.4835   72.68 -0.2183 -0.0319  0.1864  1177.6881  0.112694 -461.991894 -461.984109 -461.983165 -462.024351  29.379 -1595.412767 -1603.859666 -1612.156590 -1492.789945
132267  gdb_132268            Cc1cc(=O)[nH]c(n1)F       1.95764    1.843900    0.955120   1.5013   67.73 -0.2474 -0.0419  0.2055  1132.2343  0.101422 -478.056931 -478.049406 -478.048462 -478.089159  28.007 -1487.619899 -1495.340769 -1503.044697 -1391.230751
132268  gdb_132269               Cc1cc(=O)oc(c1)F       2.01011    1.748860    0.940640   4.6747   69.25 -0.2361 -0.0535  0.1826  1149.3321  0.099625 -481.860509 -481.852807 -481.851863 -481.892990  28.519 -1525.238436 -1532.848865 -1540.552793 -1429.368238
132269  gdb_132270               Cc1cc(=O)oc(n1)F       2.03014    1.845530    0.972500   3.1915   64.33 -0.2657 -0.0646  0.2011  1104.7486  0.088220 -497.924186 -497.916701 -497.915757 -497.956486  27.269 -1416.592155 -1423.449573 -1430.560505 -1326.985752
132270  gdb_132271             CC1=CC(F)=CC(=N)O1       2.03656    1.713770    0.936030   3.7555   74.93 -0.2141 -0.0423  0.1718  1167.5409  0.111759 -461.955588 -461.947750 -461.946806 -461.988064  29.576 -1572.630425 -1581.044066 -1589.340990 -1470.019526
132271  gdb_132272            Cc1cc(cc(=O)[nH]1)F       1.94390    1.737230    0.922650   4.6302   72.86 -0.2196 -0.0350  0.1846  1175.7089  0.112908 -461.994979 -461.987237 -461.986293 -462.027364  29.280 -1597.348632 -1605.822514 -1614.119438 -1494.680630
132272  gdb_132273               Cc1cc(cc(=O)o1)F       2.03070    1.726530    0.938570   4.1551   69.42 -0.2384 -0.0534  0.1850  1146.4325  0.099612 -481.861099 -481.853427 -481.852482 -481.893484  28.544 -1525.608666 -1533.237920 -1540.941221 -1429.678228
132273  gdb_132274             CC1=CC(F)=NC(=N)N1       2.02879    1.776960    0.952890   4.9521   73.49 -0.2136 -0.0430  0.1706  1151.6316  0.113610 -458.154502 -458.146704 -458.145760 -458.187098  29.191 -1536.575641 -1545.013754 -1553.310678 -1433.679852
132274  gdb_132275             CC1=CC(F)=NC(=N)O1       2.10890    1.774370    0.969390   4.2267   69.62 -0.2378 -0.0596  0.1782  1122.4341  0.100364 -478.017902 -478.010206 -478.009262 -478.050566  28.273 -1463.128850 -1470.742417 -1478.446345 -1367.013296
132275  gdb_132276            Cc1cc(nc(=O)[nH]1)F       2.02394    1.785500    0.954270   6.7247   67.80 -0.2446 -0.0515  0.1931  1131.7406  0.101335 -478.056676 -478.049057 -478.048113 -478.089177  28.080 -1487.459884 -1495.121769 -1502.825697 -1391.242046
132276  gdb_132277               Cc1cc(nc(=O)o1)F       2.09963    1.784360    0.970390   5.8801   64.41 -0.2678 -0.0701  0.1977  1103.6934  0.087942 -497.922295 -497.914717 -497.913773 -497.954872  27.425 -1415.405535 -1422.204595 -1429.315527 -1325.972953
132277  gdb_132278             CC1=NC(=N)NC(F)=C1       2.03375    1.767340    0.951170   3.2031   74.01 -0.2127 -0.0394  0.1733  1153.3470  0.113035 -458.145007 -458.137111 -458.136167 -458.177781  29.466 -1530.617443 -1538.994060 -1547.290984 -1427.833351
132278  gdb_132279             CC1=NC(=N)NC(F)=N1       2.01058    1.904110    0.983860   1.1709   68.55 -0.2420 -0.0478  0.1942  1108.7202  0.101910 -474.213565 -474.205963 -474.205019 -474.246000  28.016 -1425.034033 -1432.705958 -1440.409886 -1328.414590
132279  gdb_132280             CC1=NC(=N)OC(F)=C1       2.09004    1.773830    0.965220   3.8490   70.61 -0.2375 -0.0576  0.1799  1128.1875  0.099645 -478.009704 -478.001881 -478.000937 -478.042556  28.669 -1457.984531 -1465.518404 -1473.222332 -1361.986949
132280  gdb_132281             CC1=NC(=N)OC(F)=N1       2.06978    1.906210    0.998400   1.8839   65.38 -0.2675 -0.0675  0.1999  1084.2536  0.088348 -494.076597 -494.069013 -494.068069 -494.109202  27.362 -1351.356319 -1358.150987 -1365.261919 -1261.581117
132281  gdb_132282               Cc1cc(oc(=O)n1)F       2.07805    1.785730    0.966150   5.0399   64.96 -0.2633 -0.0708  0.1925  1109.1474  0.087250 -497.916310 -497.908475 -497.907530 -497.949520  27.899 -1411.649894 -1418.287684 -1425.397989 -1322.614524
132282  gdb_132283               Cc1nc(=O)oc(n1)F       2.05750    1.921990    0.999820   3.1191   59.78 -0.3011 -0.0819  0.2191  1064.8829  0.076010 -513.981576 -513.974018 -513.973074 -514.014310  26.558 -1304.000725 -1309.923155 -1316.441091 -1221.044035
132283  gdb_132284             CC1=NC(F)=CC(=N)N1       1.96481    1.830350    0.953230   2.1172   73.40 -0.2165 -0.0381  0.1784  1150.6276  0.113668 -458.154933 -458.147140 -458.146195 -458.187697  29.030 -1536.846097 -1545.287348 -1553.583645 -1434.055730
132284  gdb_132285             CC1=NC(F)=CC(=N)O1       2.04157    1.819040    0.967710   2.8272   69.92 -0.2354 -0.0544  0.1810  1122.9471  0.100206 -478.020931 -478.013225 -478.012280 -478.053492  28.381 -1465.029575 -1472.636866 -1480.340167 -1368.849388
132285  gdb_132286            Cc1[nH]c(=O)cc(n1)F       1.95500    1.841280    0.953860   3.6311   67.87 -0.2445 -0.0464  0.1981  1130.5024  0.101357 -478.058686 -478.051062 -478.050118 -478.091328  27.999 -1488.721177 -1496.379924 -1504.083852 -1392.591818
132286  gdb_132287               Cc1nc(cc(=O)o1)F       2.03377    1.834080    0.970170   2.4510   64.48 -0.2632 -0.0654  0.1978  1102.1340  0.088048 -497.925883 -497.918321 -497.917377 -497.958408  27.374 -1417.657038 -1424.466138 -1431.577070 -1328.191824
132287  gdb_132288             CC1=NC(F)=NC(=N)N1       2.00657    1.913360    0.985450   4.2164   68.02 -0.2400 -0.0539  0.1861  1107.2866  0.102124 -474.218186 -474.210495 -474.209551 -474.251280  27.816 -1427.933753 -1435.549829 -1443.253757 -1331.727838
132288  gdb_132289             CC1=NC(F)=NC(=N)O1       2.08617    1.907680    1.002650   2.7438   64.31 -0.2635 -0.0717  0.1918  1078.7402  0.088875 -494.082009 -494.074456 -494.073512 -494.114732  27.017 -1354.752398 -1361.566518 -1368.677450 -1265.051241
132289  gdb_132290            Cc1[nH]c(=O)nc(n1)F       2.00154    1.922590    0.986670   5.8717   62.59 -0.2767 -0.0632  0.2135  1087.6872  0.089791 -494.118829 -494.111316 -494.110372 -494.151691  26.796 -1377.857279 -1384.696500 -1391.807432 -1288.243347
132290  gdb_132291               Cc1nc(nc(=O)o1)F       2.07370    1.919160    1.002900   4.4495   59.28 -0.3010 -0.0826  0.2185  1060.7716  0.076318 -513.985537 -513.978044 -513.977099 -514.018336  26.281 -1306.486288 -1312.449506 -1318.966815 -1223.570386
132291  gdb_132292             NC1=CC(=N)NC(F)=N1       1.96566    1.885090    0.962750   1.7778   71.03 -0.2002 -0.0135  0.1867  1114.5402  0.102789 -474.207133 -474.199646 -474.198702 -474.238964  29.210 -1420.997896 -1428.741984 -1436.445912 -1323.999437
132292  gdb_132293             NC1=CC(=N)OC(F)=C1       2.03150    1.775410    0.947980   4.3979   72.13 -0.1989 -0.0225  0.1765  1130.1099  0.101105 -478.009597 -478.002003 -478.001059 -478.041592  29.524 -1457.917388 -1465.594960 -1473.298888 -1361.382031
132293  gdb_132294             NC1=CC(=N)OC(F)=N1       2.05322    1.880750    0.981940   3.0227   67.58 -0.2136 -0.0297  0.1839  1084.5329  0.089751 -494.079320 -494.071895 -494.070951 -494.111240  28.299 -1353.065026 -1359.959468 -1367.070400 -1262.859980
132294  gdb_132295            c1c(cc([nH]c1=O)F)N       1.94467    1.789440    0.932440   4.5853   69.68 -0.2076 -0.0144  0.1933  1137.8466  0.101948 -478.046752 -478.039224 -478.038279 -478.078593  29.456 -1481.232484 -1488.951473 -1496.654773 -1384.600491
132295  gdb_132296            c1c(nc([nH]c1=O)F)N       1.97371    1.890900    0.966010   3.0439   65.07 -0.2232 -0.0206  0.2026  1091.2936  0.090745 -494.117170 -494.109838 -494.108894 -494.148939  28.077 -1376.816242 -1383.769042 -1390.879974 -1286.516442
132296  gdb_132297               c1c(cc(oc1=O)F)N       2.01180    1.795560    0.949080   6.2815   66.32 -0.2225 -0.0316  0.1908  1109.7154  0.088815 -497.917999 -497.910469 -497.909525 -497.949958  28.755 -1412.709757 -1419.538937 -1426.649869 -1322.889373
132297  gdb_132298               c1c(nc(oc1=O)F)N       2.02863    1.904260    0.982270   5.1572   61.78 -0.2379 -0.0379  0.2000  1064.7764  0.077182 -513.987715 -513.980082 -513.979137 -514.020209  27.653 -1307.853003 -1313.728370 -1320.245678 -1224.745711
132298  gdb_132299             NC1=CC(F)=CC(=N)O1       2.07443    1.737220    0.946010   5.0965   72.64 -0.1967 -0.0234  0.1732  1128.1671  0.100798 -478.010599 -478.002947 -478.002003 -478.042646  29.702 -1458.546152 -1466.187329 -1473.891257 -1362.043425
132299  gdb_132300            c1c(cc(=O)[nH]c1N)F       1.97075    1.762410    0.931220   5.7467   70.07 -0.2052 -0.0186  0.1867  1137.4675  0.101925 -478.046469 -478.038930 -478.037986 -478.078352  29.357 -1481.054899 -1488.766985 -1496.470913 -1384.449261
132300  gdb_132301               c1c(cc(=O)oc1N)F       2.06191    1.753820    0.948090   5.2431   67.23 -0.2147 -0.0332  0.1815  1107.3191  0.088603 -497.918482 -497.910961 -497.910017 -497.950426  28.808 -1413.012844 -1419.847672 -1426.958604 -1323.183048
132301  gdb_132302             NC1=CC(F)=NC(=N)O1       2.14044    1.810520    0.981060   5.6053   67.24 -0.2201 -0.0341  0.1860  1081.6214  0.089457 -494.077948 -494.070368 -494.069424 -494.110201  28.483 -1352.204084 -1359.001261 -1366.112193 -1262.207998
132302  gdb_132303            c1c([nH]c(=O)nc1F)N       2.04112    1.824760    0.963980   8.0522   64.99 -0.2302 -0.0295  0.2007  1092.5047  0.090460 -494.111311 -494.103923 -494.102979 -494.143181  28.213 -1373.139667 -1380.057326 -1387.168258 -1282.903245
132303  gdb_132304               c1c(oc(=O)nc1F)N       2.11909    1.822670    0.979930   7.3517   62.05 -0.2423 -0.0437  0.1987  1064.6291  0.076742 -513.984145 -513.976487 -513.975543 -514.016593  27.907 -1305.612796 -1311.472475 -1317.990411 -1222.476638
132304  gdb_132305     NC1=NC(=[NH2+])[N-]C(F)=C1       2.04573    1.828290    0.966230   2.9369   69.13 -0.2184  0.0038  0.2222  1110.9918  0.102968 -474.240494 -474.232896 -474.231952 -474.272258  29.705 -1441.932223 -1449.606658 -1457.310586 -1344.891722
132305  gdb_132306             NC1=NC(=N)NC(F)=N1       2.04271    1.949160    0.997430   2.5752   65.48 -0.2246 -0.0219  0.2026  1066.3690  0.091180 -490.281158 -490.273416 -490.272472 -490.314257  28.083 -1318.845078 -1325.539971 -1332.650903 -1229.019675
132306  gdb_132307             NC1=NC(=N)OC(F)=C1       2.10775    1.818910    0.976480   5.0547   67.41 -0.2245 -0.0321  0.1923  1086.7883  0.089054 -494.075014 -494.067305 -494.066361 -494.107395  28.806 -1350.362972 -1357.079201 -1364.190133 -1260.447208
132307  gdb_132308             NC1=NC(=N)OC(F)=N1       2.10668    1.577410    0.909120   3.7481   64.83 -0.2637 -0.0458  0.2179  1141.8947  0.075210 -510.148988 -510.140216 -510.139272 -510.183507  30.378 -1248.178152 -1253.338158 -1259.856094 -1165.981375
132308  gdb_132309               c1c(nc(=O)oc1F)N       2.09954    1.825930    0.976600   6.5159   61.86 -0.2540 -0.0411  0.2129  1068.2612  0.076799 -513.984112 -513.976422 -513.975478 -514.016559  27.981 -1305.592088 -1311.431687 -1317.949623 -1222.455303
132309  gdb_132310             NC1=NC(=O)OC(F)=N1       2.10215    1.608830    0.911350   5.3580   59.01 -0.2798 -0.0532  0.2266  1117.7468  0.064781 -530.058656 -530.050437 -530.049493 -530.092569  28.005 -1203.764947 -1208.383414 -1214.308354 -1127.925465
132310  gdb_132311             NC1=NC(F)=CC(=N)O1       2.09997    1.837310    0.980090   4.5712   67.17 -0.2174 -0.0284  0.1890  1082.1154  0.089520 -494.083996 -494.076438 -494.075493 -494.116106  28.437 -1355.999258 -1362.810241 -1369.920545 -1265.913439
132311  gdb_132312            c1c(=O)[nH]c(nc1F)N       2.00752    1.855770    0.964850   5.0001   64.95 -0.2285 -0.0241  0.2044  1090.7278  0.090800 -494.117743 -494.110462 -494.109518 -494.149476  27.925 -1377.175805 -1384.160607 -1391.271539 -1286.853414
132312  gdb_132313               c1c(nc(oc1=O)N)F       2.08753    1.853920    0.981900   4.0980   61.76 -0.2387 -0.0391  0.1996  1061.6780  0.077165 -513.991383 -513.983782 -513.982838 -514.023888  27.553 -1310.154706 -1316.050153 -1322.568089 -1227.054316
132313  gdb_132314             NC1=NC(F)=NC(=N)N1       2.02424    1.967300    0.997970   5.7263   65.13 -0.2298 -0.0258  0.2040  1066.4832  0.091587 -490.280075 -490.272701 -490.271757 -490.312007  27.824 -1318.165486 -1325.091303 -1332.202235 -1227.607779
132314  gdb_132315             NC1=NC(F)=NC(=N)O1       2.12550    1.948720    1.016640   4.5500   61.59 -0.2473 -0.0406  0.2067  1037.0272  0.078446 -510.149746 -510.142408 -510.141463 -510.181904  26.866 -1248.653804 -1254.713658 -1261.230967 -1164.975479
132315  gdb_132316          c1([nH]c(=O)nc(n1)F)N       2.01721    1.978450    0.999000   7.4589   59.71 -0.2613 -0.0341  0.2272  1046.9528  0.079106 -510.181385 -510.174100 -510.173155 -510.213325  26.907 -1268.507561 -1274.600673 -1281.117982 -1184.692439
132316  gdb_132317             c1(nc(nc(=O)o1)F)N       2.10033    1.964270    1.015010   6.1636   56.59 -0.2772 -0.0525  0.2247  1020.5663  0.065994 -530.054575 -530.047370 -530.046426 -530.086577  26.122 -1201.204083 -1206.458844 -1212.383784 -1124.165431
132317  gdb_132318             OC1=CC(F)=CC(=N)N1       1.99383    1.753450    0.932970   3.5347   70.72 -0.1930 -0.0163  0.1767  1134.6772  0.101817 -478.019598 -478.012181 -478.011237 -478.051408  29.051 -1464.193105 -1471.981747 -1479.685675 -1367.541659
132318  gdb_132319             FC1=CC(F)=CC(=N)N1       1.94493    1.739860    0.918350   3.1487   66.73 -0.2063 -0.0285  0.1777  1120.7759  0.088990 -502.033719 -502.026589 -502.025645 -502.065419  27.620 -1376.494330 -1383.574514 -1390.685446 -1286.546562
132319  gdb_132320             OC1=CC(F)=CC(=N)O1       2.07797    1.743410    0.948020   3.0509   67.52 -0.2105 -0.0338  0.1767  1106.3378  0.088542 -497.887921 -497.880612 -497.879668 -497.919767  28.116 -1393.835541 -1400.803401 -1407.914333 -1303.944249
132320  gdb_132321             FC1=CC(F)=CC(=N)O1       2.03918    1.730820    0.936190   2.1047   63.05 -0.2252 -0.0467  0.1785  1090.2125  0.076199 -521.904854 -521.897883 -521.896939 -521.936576  26.421 -1307.901321 -1314.192726 -1320.710662 -1224.704923
132321  gdb_132322               c1c(cc(=O)oc1O)F       2.06355    1.760530    0.950020   2.8719   62.19 -0.2318 -0.0462  0.1857  1085.9103  0.076527 -517.795531 -517.788433 -517.787488 -517.827226  26.993 -1348.130923 -1354.342635 -1360.859943 -1264.882441
132322  gdb_132323               c1c(cc(oc1=O)F)F       2.02191    1.749140    0.937830   3.2276   57.77 -0.2495 -0.0601  0.1894  1070.2649  0.064040 -541.810654 -541.803841 -541.802897 -541.842260  25.441 -1261.060912 -1266.562911 -1272.487851 -1184.529287
132323  gdb_132324             OC1=CC(F)=NC(=N)N1       2.05775    1.817650    0.965130   5.1898   65.80 -0.2150 -0.0300  0.1851  1089.7924  0.090565 -494.085871 -494.078689 -494.077745 -494.117640  27.599 -1357.175838 -1364.222764 -1371.333696 -1266.876038
132324  gdb_132325             FC1=CC(F)=NC(=N)N1       2.04384    1.782110    0.952010   3.0866   61.84 -0.2275 -0.0452  0.1823  1073.4096  0.077935 -518.102798 -518.095906 -518.094961 -518.134471  26.084 -1271.237853 -1277.578204 -1284.095512 -1187.650516
132325  gdb_132326             OC1=CC(F)=NC(=N)O1       2.14446    1.816160    0.983350   3.0803   62.35 -0.2368 -0.0489  0.1879  1060.2988  0.077528 -513.953539 -513.946504 -513.945559 -513.985400  26.461 -1286.407255 -1292.657872 -1299.175181 -1202.902750
132326  gdb_132327             FC1=CC(F)=NC(=N)O1       2.10218    1.787760    0.966130   3.7745   58.42 -0.2530 -0.0638  0.1892  1048.2843  0.064539 -537.965962 -537.959124 -537.958180 -537.997771  25.292 -1197.642970 -1203.128653 -1209.053593 -1120.878539
132327  gdb_132328             OC1=CC(F)=NC(=O)O1       1.97470    1.547810    0.867690   1.7253   59.26 -0.2644 -0.0616  0.2029  1164.5331  0.064084 -533.864697 -533.856746 -533.855802 -533.898176  27.476 -1242.929039 -1247.716305 -1253.641245 -1167.177408
132328  gdb_132329             FC1=CC(F)=NC(=O)O1       1.98667    1.484290    0.849560   2.2142   55.43 -0.2783 -0.0784  0.1999  1154.8502  0.051256 -557.882306 -557.874508 -557.873563 -557.915830  26.304 -1157.419015 -1161.413737 -1166.745054 -1088.468326
132329  gdb_132330             OC1=NC(F)=CC(=N)N1       2.03266    1.848020    0.967980   1.6756   65.51 -0.2179 -0.0248  0.1931  1087.8292  0.091278 -494.094606 -494.087636 -494.086692 -494.126144  26.961 -1362.657129 -1369.837087 -1376.948019 -1272.212374
132330  gdb_132331             FC1=CC(=N)NC(F)=N1       1.96300    1.849680    0.952330   2.9498   61.61 -0.2311 -0.0393  0.1919  1075.5080  0.078093 -518.102490 -518.095678 -518.094734 -518.134013  25.893 -1271.044580 -1277.435132 -1283.953067 -1187.363117
132331  gdb_132332             OC1=NC(F)=CC(=N)O1       2.10176    1.847400    0.983190   2.5628   62.28 -0.2344 -0.0426  0.1918  1061.0291  0.077885 -513.958792 -513.951873 -513.950929 -513.990420  26.185 -1289.703560 -1296.026968 -1302.544904 -1206.052845
132332  gdb_132333             OC1=CC(=N)OC(F)=N1       2.05415    1.889060    0.984070   2.0459   62.57 -0.2315 -0.0436  0.1880  1062.4826  0.077696 -513.956257 -513.949269 -513.948324 -513.987923  26.435 -1288.112825 -1294.392935 -1300.910243 -1204.485955
132333  gdb_132334             FC1=CC(=N)OC(F)=N1       2.05908    1.836540    0.970730   0.7860   58.10 -0.2499 -0.0587  0.1912  1046.0339  0.065076 -537.971732 -537.965017 -537.964073 -538.003310  24.923 -1201.263697 -1206.826564 -1212.751504 -1124.354311
132334  gdb_132335               c1c(nc(oc1=O)O)F       2.08638    1.864950    0.984730   3.0634   56.96 -0.2603 -0.0560  0.2043  1041.2752  0.065709 -533.864147 -533.857368 -533.856423 -533.895695  25.219 -1242.583909 -1248.106616 -1254.030928 -1165.620558
132335  gdb_132336               c1c(nc(oc1=O)F)O       2.02986    1.911820    0.984530   3.3223   57.13 -0.2594 -0.0558  0.2036  1043.3530  0.065607 -533.863052 -533.856209 -533.855265 -533.894642  25.408 -1241.896787 -1247.379333 -1253.304273 -1164.959791
132336  gdb_132337               c1c(nc(oc1=O)F)F       2.03907    1.857310    0.971970   1.2556   52.89 -0.2780 -0.0728  0.2052  1026.5919  0.052854 -557.876652 -557.870056 -557.869112 -557.908168  24.013 -1153.871079 -1158.620067 -1163.952011 -1083.660352
132337  gdb_132338             OC1=NC(F)=NC(=N)N1       2.03539    1.971790    1.001540   3.6486   60.49 -0.2434 -0.0385  0.2048  1044.1873  0.079858 -510.159210 -510.152418 -510.151473 -510.190746  25.637 -1254.592549 -1260.995023 -1267.512332 -1170.523913
132338  gdb_132339             FC1=NC(F)=NC(=N)N1       2.03115    1.922080    0.987560   2.2302   56.49 -0.2566 -0.0558  0.2008  1029.3385  0.066975 -534.170000 -534.163407 -534.162463 -534.201490  24.402 -1164.803541 -1170.442337 -1176.367277 -1087.478745
132339  gdb_132340             OC1=NC(F)=NC(=N)O1       2.12136    1.963010    1.019560   2.9214   56.98 -0.2654 -0.0584  0.2071  1016.7738  0.066704 -530.021451 -530.014747 -530.013802 -530.053101  24.683 -1180.418475 -1185.987617 -1191.911930 -1103.158939
132340  gdb_132341             OC1=NC(=N)OC(F)=N1       2.11523    1.568950    0.904610   0.9592   60.24 -0.2814 -0.0623  0.2192  1127.2612  0.063326 -530.023012 -530.014741 -530.013797 -530.057272  28.362 -1181.398017 -1185.983852 -1191.908792 -1105.776280
132341  gdb_132342             FC1=NC(F)=NC(=N)O1       2.06475    1.563470    0.892670   2.2051   56.30 -0.2927 -0.0773  0.2153  1113.7978  0.050254 -554.035300 -554.027132 -554.026188 -554.069856  27.341 -1092.549017 -1096.310934 -1101.642878 -1023.885728
132342  gdb_132343             OC1=NC(F)=NC(=O)O1       2.05072    1.666110    0.919260   2.0367   53.91 -0.2976 -0.0753  0.2223  1094.3041  0.052827 -549.926388 -549.918717 -549.917773 -549.959834  25.985 -1133.036525 -1137.110314 -1142.442258 -1063.641560
132343  gdb_132344             OC1=NC(=O)OC(F)=N1       2.10824    1.619030    0.915770   3.6436   54.36 -0.2957 -0.0730  0.2227  1095.4848  0.052769 -549.927723 -549.920021 -549.919077 -549.961345  26.013 -1133.874250 -1137.928586 -1143.260530 -1064.589726
132344  gdb_132345             FC1=NC(F)=NC(=O)O1       2.06402    1.585850    0.896810   1.5194   50.23 -0.3104 -0.0915  0.2189  1089.5278  0.039955 -573.942740 -573.935183 -573.934239 -573.976624  24.796 -1046.737723 -1049.994494 -1054.733442  -984.390311
132345  gdb_132346                Cc1cc(nc(n1)F)C       1.96623    1.784620    0.946420   3.7981   74.56 -0.2592 -0.0423  0.2169  1194.4278  0.123601 -442.117229 -442.108779 -442.107835 -442.151339  30.023 -1661.790669 -1670.708827 -1679.598747 -1553.467555
132346  gdb_132347                Cc1cc(cc(n1)F)N       1.89903    1.777750    0.923960   4.4365   76.36 -0.2300 -0.0047  0.2253  1199.7540  0.124754 -442.113707 -442.105568 -442.104624 -442.146408  31.055 -1659.580582 -1668.693896 -1677.583816 -1550.373309
132347  gdb_132348                Cc1cc(nc(n1)F)N       1.98842    1.825330    0.957610   4.7429   71.89 -0.2391 -0.0194  0.2197  1152.4431  0.113303 -458.179020 -458.171018 -458.170074 -458.211677  29.893 -1551.960906 -1560.271008 -1568.567932 -1449.103396
132348  gdb_132349                Cc1cc(cc(c1)F)C       1.75584    1.747180    0.885360   1.5961   83.53 -0.2347 -0.0050  0.2297  1287.1687  0.146617 -409.999873 -409.990961 -409.990016 -410.035389  32.321 -1885.357066 -1895.763675 -1905.838959 -1765.161482
132349  gdb_132350                Cc1cc(cc(n1)C)F       1.90617    1.712460    0.912210   0.0650   79.25 -0.2516 -0.0147  0.2369  1239.6683  0.134896 -426.054036 -426.045301 -426.044357 -426.089085  31.326 -1770.740664 -1780.369162 -1789.852078 -1656.629408
132350  gdb_132351                Cc1cc(cc(c1)F)N       1.79269    1.757350    0.893030   2.4848   80.82 -0.2036  0.0078  0.2114  1247.6230  0.136103 -426.051045 -426.042605 -426.041661 -426.084759  32.190 -1768.863785 -1778.677398 -1788.160314 -1653.914804
132351  gdb_132352                Cc1cc(cc(n1)N)F       1.94894    1.729190    0.922060   1.4465   76.81 -0.2158 -0.0068  0.2090  1199.0168  0.124623 -442.112038 -442.103858 -442.102914 -442.145048  31.060 -1658.533270 -1667.620855 -1676.510775 -1549.519896
132352  gdb_132353                Cc1cc(cc(c1)F)O       1.79887    1.759380    0.894370   0.6253   75.91 -0.2224  0.0009  0.2233  1224.4809  0.123668 -445.928827 -445.920650 -445.919705 -445.962425  30.874 -1704.441828 -1713.531924 -1722.421216 -1596.157620
132353  gdb_132354                Cc1cc(cc(c1)F)F       1.76626    1.747440    0.883220   1.6861   71.69 -0.2440 -0.0096  0.2344  1206.5053  0.111294 -469.952253 -469.944437 -469.943492 -469.985719  29.155 -1622.582024 -1631.010098 -1639.306394 -1520.987690
132354  gdb_132355                Cc1cc(cc(n1)F)O       1.90231    1.781660    0.925250   2.6483   71.61 -0.2503 -0.0140  0.2364  1177.1651  0.112472 -461.989961 -461.982148 -461.981204 -462.022513  29.488 -1594.199792 -1602.629121 -1610.926045 -1491.636584
132355  gdb_132356                Cc1cc(cc(n1)O)F       1.96020    1.733640    0.925240   1.2547   71.84 -0.2380 -0.0171  0.2209  1175.1638  0.112676 -461.993921 -461.986170 -461.985226 -462.026517  29.261 -1596.684728 -1605.152962 -1613.449886 -1494.149130
132356  gdb_132357                Cc1cc(cc(n1)F)F       1.90576    1.733690    0.912940   1.8690   67.51 -0.2607 -0.0271  0.2336  1159.5394  0.099904 -486.011185 -486.003659 -486.002715 -486.043711  27.930 -1510.958213 -1518.679084 -1526.383012 -1415.151394
132357  gdb_132358                Cc1cc(nc(c1)F)C       1.88919    1.736480    0.915040   3.2184   79.09 -0.2464 -0.0220  0.2244  1240.4712  0.135186 -426.059415 -426.050787 -426.049843 -426.094015  31.150 -1774.116035 -1783.811677 -1793.294593 -1659.723027
132358  gdb_132359                Cc1cc(nc(n1)C)F       1.95280    1.784730    0.943330   1.9618   74.54 -0.2582 -0.0321  0.2261  1193.9356  0.123422 -442.115771 -442.107308 -442.106364 -442.149766  30.189 -1660.875761 -1669.785761 -1678.675681 -1552.480484
132359  gdb_132360                Cc1cc(nc(c1)F)N       1.93203    1.752990    0.924890   3.3542   76.66 -0.2127 -0.0086  0.2041  1199.7002  0.124691 -442.117278 -442.109032 -442.108088 -442.151252  30.970 -1661.821417 -1670.867587 -1679.757507 -1553.412962
132360  gdb_132361                Cc1cc(nc(n1)N)F       2.02030    1.790940    0.955230   1.8256   72.02 -0.2298 -0.0210  0.2088  1152.0436  0.113177 -458.179726 -458.171651 -458.170707 -458.212704  29.991 -1552.403928 -1560.668221 -1568.965145 -1449.747848
132361  gdb_132362                Cc1cc(nc(c1)F)O       1.94289    1.756340    0.927750   2.0178   71.62 -0.2337 -0.0188  0.2150  1176.1616  0.112805 -461.998485 -461.990682 -461.989738 -462.031668  29.145 -1599.548679 -1607.984282 -1616.281206 -1497.381429
132362  gdb_132363                Cc1cc(nc(c1)F)F       1.88875    1.757710    0.915620   3.9277   67.14 -0.2556 -0.0302  0.2254  1160.0251  0.100006 -486.015924 -486.008332 -486.007388 -486.049197  27.795 -1513.931978 -1521.611434 -1529.315362 -1418.593909
132363  gdb_132364                Cc1cc(nc(n1)F)O       1.99569    1.830810    0.960500   2.5190   67.08 -0.2636 -0.0325  0.2311  1129.5625  0.101391 -478.058412 -478.050869 -478.049925 -478.090955  27.863 -1488.549239 -1496.258815 -1503.962743 -1392.357757
132364  gdb_132365                Cc1cc(nc(n1)O)F       2.02774    1.796340    0.958140   1.4994   67.04 -0.2587 -0.0347  0.2241  1130.2990  0.101345 -478.055827 -478.048270 -478.047325 -478.088405  27.922 -1486.927129 -1494.627919 -1502.331220 -1390.757609
132365  gdb_132366                Cc1cc(nc(n1)F)F       1.97233    1.801480    0.947020   3.5068   62.74 -0.2817 -0.0464  0.2353  1113.8661  0.088562 -502.073373 -502.066044 -502.065100 -502.105843  26.588 -1401.377572 -1408.332881 -1415.443813 -1311.912986
132366  gdb_132367                Cc1nc(cc(n1)F)N       1.97987    1.820600    0.954360   3.5168   71.93 -0.2390 -0.0131  0.2259  1152.2096  0.113053 -458.176959 -458.168862 -458.167918 -458.210110  30.041 -1550.667610 -1558.918099 -1567.215023 -1448.120090
132367  gdb_132368                Cc1nc(cc(n1)F)O       1.98792    1.826330    0.957480   1.9440   67.11 -0.2650 -0.0262  0.2388  1129.0894  0.101099 -478.056667 -478.048991 -478.048047 -478.090247  28.031 -1487.454236 -1495.080353 -1502.784281 -1391.913481
132368  gdb_132369                Cc1nc(cc(n1)F)F       1.96037    1.799520    0.943730   0.1806   62.98 -0.2820 -0.0387  0.2433  1113.9465  0.088227 -502.071900 -502.064426 -502.063482 -502.105470  26.773 -1400.453251 -1407.317572 -1414.428504 -1311.678925
132369  gdb_132370                Cc1nc(nc(n1)F)C       1.93162    1.923960    0.975460   2.0637   69.57 -0.2772 -0.0497  0.2274  1149.3865  0.111667 -458.175572 -458.167107 -458.166163 -458.210971  29.072 -1549.797255 -1557.816820 -1566.113744 -1448.660375
132370  gdb_132371                Cc1nc(nc(n1)F)N       1.99474    1.937750    0.988900   3.3474   66.92 -0.2593 -0.0286  0.2306  1106.3598  0.101428 -474.243806 -474.235596 -474.234652 -474.277469  28.960 -1444.010533 -1451.300933 -1459.004861 -1348.161671
132371  gdb_132372                Cc1nc(nc(n1)F)O       2.00220    1.941570    0.991730   0.6775   62.21 -0.2857 -0.0460  0.2398  1085.3865  0.089807 -494.117388 -494.109930 -494.108986 -494.150589  26.661 -1376.953039 -1383.826772 -1390.937704 -1287.551832
132372  gdb_132373                Cc1nc(nc(n1)F)F       1.95086    1.942800    0.979280   2.1293   58.02 -0.3014 -0.0602  0.2412  1069.3422  0.076872 -518.132404 -518.125103 -518.124159 -518.166321  25.430 -1289.815884 -1295.899584 -1302.417520 -1207.636678
132373  gdb_132374                c1c(nc(nc1N)F)N       2.00914    1.866330    0.968420   4.9141   68.98 -0.2265  0.0050  0.2315  1111.7286  0.103022 -474.239378 -474.231804 -474.230860 -474.271125  29.604 -1441.231923 -1448.921419 -1456.625347 -1344.180754
132374  gdb_132375                c1c(cc(cc1N)F)N       1.82100    1.776340    0.900700   2.5766   77.86 -0.1949  0.0239  0.2189  1208.5312  0.125527 -442.102292 -442.094290 -442.093346 -442.134294  32.090 -1652.417567 -1661.616849 -1670.506769 -1542.771665
132375  gdb_132376                c1c(cc(cc1O)F)N       1.82905    1.777930    0.902260   1.4409   73.09 -0.2054  0.0178  0.2232  1185.1364  0.113143 -461.980425 -461.972702 -461.971758 -462.012257  30.793 -1588.215866 -1596.701671 -1604.998595 -1485.200851
132376  gdb_132377                c1c(cc(cc1F)F)N       1.80608    1.755990    0.890990   2.9227   69.03 -0.2147  0.0071  0.2218  1167.1062  0.100720 -486.003869 -485.996507 -485.995563 -486.035541  29.106 -1506.367357 -1514.191140 -1521.895068 -1410.024646
132377  gdb_132378                c1c(cc(nc1N)F)O       1.94793    1.796620    0.935160   2.3683   68.93 -0.2161  0.0046  0.2207  1136.7650  0.101980 -478.048028 -478.040591 -478.039647 -478.079682  29.366 -1482.033186 -1489.809277 -1497.513205 -1385.283848
132378  gdb_132379                c1c(cc(nc1N)O)F       2.00129    1.753020    0.935050   2.6688   69.18 -0.2124  0.0013  0.2137  1135.0155  0.102216 -478.051539 -478.044193 -478.043249 -478.083129  29.114 -1484.236370 -1492.069565 -1499.773493 -1387.446872
132379  gdb_132380                c1c(cc(nc1N)F)F       1.95093    1.749120    0.922740   2.7695   65.01 -0.2250 -0.0089  0.2161  1118.9610  0.089417 -502.069632 -502.062497 -502.061553 -502.101175  27.815 -1399.030060 -1406.107107 -1413.218039 -1308.983774
132380  gdb_132381                c1c(cc(nc1N)F)N       1.94294    1.792520    0.933600   4.0705   73.56 -0.2091  0.0120  0.2212  1159.7690  0.114346 -458.171169 -458.163440 -458.162496 -458.202978  30.788 -1547.034333 -1555.515745 -1563.812669 -1443.644695
132381  gdb_132382                c1c(nc(nc1F)N)N       2.04598    1.828290    0.966260   3.2176   69.14 -0.2181  0.0041  0.2222  1110.9370  0.102915 -474.240489 -474.232863 -474.231919 -474.272278  29.764 -1441.929086 -1449.585951 -1457.289879 -1344.904272
132382  gdb_132383                c1c(cc(nc1O)F)N       1.95437    1.797320    0.936800   3.3849   68.68 -0.2290  0.0034  0.2324  1135.7643  0.102299 -478.053159 -478.045800 -478.044855 -478.084757  29.105 -1485.252935 -1493.077972 -1500.781272 -1388.468457
132383  gdb_132384                c1c(cc(nc1F)F)N       1.89779    1.801330    0.924610   5.3169   64.34 -0.2420 -0.0065  0.2356  1119.4802  0.089538 -502.070813 -502.063674 -502.062730 -502.102357  27.772 -1399.771149 -1406.845685 -1413.956617 -1309.725490
132384  gdb_132385                c1c(nc(nc1O)F)N       2.01517    1.875650    0.971750   3.3873   64.26 -0.2394 -0.0047  0.2347  1088.1364  0.091000 -494.119873 -494.112678 -494.111734 -494.151430  27.796 -1378.512399 -1385.551167 -1392.662099 -1288.079567
132385  gdb_132386                c1c(nc(nc1F)O)N       2.05304    1.836130    0.969550   2.8715   64.25 -0.2373 -0.0077  0.2296  1088.6326  0.090975 -494.117863 -494.110658 -494.109714 -494.149435  27.832 -1377.251106 -1384.283599 -1391.394531 -1286.827686
132386  gdb_132387                c1c(nc(nc1F)F)N       2.00051    1.837990    0.958110   4.9897   60.04 -0.2512 -0.0190  0.2323  1072.2575  0.078100 -518.135614 -518.128579 -518.127635 -518.167185  26.577 -1291.830188 -1298.080805 -1304.598741 -1208.178846
132387  gdb_132388                c1c(nc(nc1F)N)O       2.05588    1.833910    0.969540   2.7671   64.40 -0.2313 -0.0075  0.2239  1087.6391  0.090915 -494.120590 -494.113371 -494.112426 -494.152170  27.890 -1378.962323 -1385.986031 -1393.096335 -1288.543923
132388  gdb_132389                c1c(nc(nc1F)N)F       2.03085    1.805540    0.955920   1.6373   60.39 -0.2417 -0.0205  0.2211  1071.7707  0.077950 -518.137029 -518.129921 -518.128977 -518.168697  26.722 -1292.718113 -1298.922922 -1305.440858 -1209.127639
132389  gdb_132390              c1(nc(nc(n1)F)N)N       2.03517    1.973170    1.002040   3.6910   63.96 -0.2474  0.0003  0.2477  1064.4272  0.091273 -490.310610 -490.302794 -490.301849 -490.342883  28.782 -1337.326473 -1343.974931 -1351.085235 -1246.982747
132390  gdb_132391              c1(nc(nc(n1)F)O)N       2.03547    1.986350    1.005310   2.0604   59.34 -0.2635 -0.0147  0.2488  1042.7446  0.079613 -510.185998 -510.178817 -510.177873 -510.217825  26.527 -1271.402260 -1277.560633 -1284.078569 -1187.516229
132391  gdb_132392              c1(nc(nc(n1)F)F)N       2.02055    1.950970    0.992570   4.0142   55.26 -0.2753 -0.0305  0.2449  1026.7388  0.066804 -534.201548 -534.194634 -534.193690 -534.233185  25.231 -1184.600195 -1190.037561 -1195.962501 -1107.367642
132392  gdb_132393                c1c(cc(cc1O)F)O       1.82749    1.787950    0.903750   3.6072   68.19 -0.2207  0.0101  0.2307  1162.3467  0.100716 -481.857270 -481.849829 -481.848884 -481.888942  29.434 -1523.205934 -1530.980143 -1538.683443 -1426.828082
132393  gdb_132394                c1c(cc(cc1F)F)O       1.81096    1.759600    0.892460   1.9423   64.19 -0.2356 -0.0011  0.2344  1144.1594  0.088364 -505.880803 -505.873737 -505.872792 -505.912313  27.682 -1441.413273 -1448.534245 -1455.644550 -1351.706469
132394  gdb_132395                c1c(cc(cc1F)F)F       1.76241    1.762310    0.881180   0.0004   60.13 -0.2584 -0.0112  0.2472  1126.2867  0.075931 -529.903101 -529.896388 -529.895444 -529.934465  25.990 -1358.845639 -1365.299569 -1371.817505 -1275.819923
132395  gdb_132396                c1c(cc(nc1O)F)O       1.95850    1.801690    0.938410   2.4859   63.97 -0.2382 -0.0061  0.2321  1113.1993  0.090037 -497.929148 -497.922132 -497.921188 -497.960567  27.500 -1419.705855 -1426.857575 -1433.968507 -1329.546616
132396  gdb_132397                c1c(cc(nc1F)F)O       1.90285    1.804170    0.926100   3.9218   59.71 -0.2602 -0.0170  0.2432  1097.1184  0.077288 -521.945952 -521.939166 -521.938221 -521.977313  26.131 -1333.690686 -1340.098180 -1346.615489 -1250.267757
132397  gdb_132398                c1c(cc(nc1O)O)F       2.01125    1.758180    0.938110   1.6741   64.30 -0.2303 -0.0090  0.2213  1111.6177  0.090152 -497.932210 -497.925245 -497.924301 -497.963592  27.371 -1421.627287 -1428.811010 -1435.921942 -1331.444831
132398  gdb_132399                c1c(cc(nc1O)F)F       1.96128    1.753630    0.925820   0.5671   60.10 -0.2480 -0.0204  0.2276  1095.5569  0.077473 -521.949900 -521.943189 -521.942245 -521.981210  25.929 -1336.168091 -1342.622649 -1349.140585 -1252.713159
132399  gdb_132400                c1c(cc(nc1F)F)F       1.90606    1.755020    0.913710   2.1609   55.84 -0.2708 -0.0322  0.2386  1079.5617  0.064709 -545.966118 -545.959634 -545.958690 -545.997373  24.568 -1249.785202 -1255.493652 -1261.418592 -1173.068462
132400  gdb_132401                c1c(nc(nc1O)F)O       2.02122    1.883540    0.974980   1.1239   59.56 -0.2609 -0.0179  0.2430  1065.2382  0.079159 -513.998700 -513.992014 -513.991069 -514.029951  25.726 -1314.746189 -1321.215807 -1327.733115 -1230.858904
132401  gdb_132402                c1c(nc(nc1F)O)O       2.06605    1.837710    0.972600   3.3397   59.50 -0.2571 -0.0218  0.2354  1066.0252  0.079060 -513.995877 -513.989175 -513.988230 -514.027141  25.809 -1312.974731 -1319.434309 -1325.951617 -1229.095603
132402  gdb_132403                c1c(nc(nc1F)F)O       2.00800    1.844110    0.961290   2.6465   55.41 -0.2774 -0.0337  0.2437  1049.5799  0.066329 -538.013552 -538.007082 -538.006138 -538.044751  24.422 -1227.506123 -1233.222730 -1239.147670 -1150.358911
132403  gdb_132404                c1c(nc(nc1F)O)F       2.03785    1.811640    0.959050   1.5060   55.50 -0.2725 -0.0361  0.2364  1050.2709  0.066279 -538.011467 -538.004987 -538.004043 -538.042677  24.477 -1226.197767 -1231.908099 -1237.833039 -1149.057458
132404  gdb_132405                c1c(nc(nc1F)F)F       1.98028    1.818010    0.947840   2.2286   51.35 -0.2973 -0.0489  0.2484  1034.0071  0.053490 -562.027366 -562.021105 -562.020161 -562.058518  23.143 -1139.614702 -1144.573906 -1149.905850 -1069.210703
132405  gdb_132406              c1(nc(nc(n1)F)O)O       2.06780    1.968530    1.008470   4.0264   54.61 -0.2955 -0.0333  0.2622  1021.7802  0.067923 -530.057972 -530.051510 -530.050566 -530.089133  24.286 -1203.335731 -1209.056731 -1214.981671 -1125.769344
132406  gdb_132407              c1(nc(nc(n1)F)F)O       2.02685    1.957720    0.995840   2.1970   50.68 -0.3106 -0.0483  0.2624  1005.7183  0.055081 -554.073411 -554.067156 -554.066212 -554.104523  22.996 -1116.464013 -1121.426354 -1126.758298 -1045.639582
132407  gdb_132408              c1(nc(nc(n1)F)F)F       1.96710    1.966510    0.983400   0.0003   46.72 -0.3272 -0.0625  0.2647   989.7950  0.042187 -578.086781 -578.080720 -578.079775 -578.117850  21.768 -1028.293978 -1032.489503 -1037.227824  -964.215269
132408  gdb_132409               c1cc(cc(c1)F)C=O       3.67602    1.114690    0.855330   2.0926   74.60 -0.2597 -0.0697  0.1900  1220.6884  0.101457 -444.733109 -444.726015 -444.725071 -444.764935  26.816 -1581.969642 -1589.962224 -1597.666152 -1485.944450
132409  gdb_132410                 c1cnc(cc1C=O)F       3.90533    1.120140    0.870470   0.7098   69.23 -0.2751 -0.0899  0.1851  1187.0040  0.089835 -460.784699 -460.777737 -460.776793 -460.816532  25.695 -1465.738660 -1472.924893 -1480.035825 -1376.095234
132410  gdb_132411                 c1c(cncc1F)C=O       3.79337    1.125320    0.867860   2.5274   70.08 -0.2626 -0.0824  0.1802  1190.5000  0.089695 -460.775537 -460.768526 -460.767582 -460.807385  25.836 -1459.989422 -1467.144907 -1474.255839 -1370.355409
132411  gdb_132412                 c1cnc(cc1F)C=O       3.84293    1.126220    0.870970   3.6415   70.06 -0.2604 -0.0789  0.1815  1188.6441  0.089534 -460.774434 -460.767413 -460.766468 -460.806377  25.848 -1459.297280 -1466.446490 -1473.556794 -1369.722880
132412  gdb_132413                 c1c(ncnc1F)C=O       4.09482    1.133250    0.887610   2.4144   64.55 -0.2748 -0.0990  0.1757  1154.4197  0.077923 -476.829696 -476.822793 -476.821849 -476.861665  24.766 -1345.370511 -1351.704587 -1358.222523 -1262.189800
132413  gdb_132414               c1cc(nc(c1)F)C=O       2.94947    1.342050    0.922360   5.3096   70.32 -0.2605 -0.0823  0.1782  1140.4308  0.089637 -460.781784 -460.774798 -460.773854 -460.813694  25.778 -1463.909471 -1471.080644 -1478.191576 -1374.314363
132414  gdb_132415                 c1cnc(nc1C=O)F       3.12831    1.339990    0.938150   4.5561   64.75 -0.2736 -0.1034  0.1702  1108.4567  0.077939 -476.831380 -476.824499 -476.823555 -476.863367  24.681 -1346.427236 -1352.775117 -1359.293053 -1263.257821
132415  gdb_132416               c1c(nc(cn1)F)C=O       3.02543    1.346870    0.931970   3.0362   66.31 -0.2657 -0.0999  0.1658  1113.9047  0.077719 -476.821917 -476.815021 -476.814077 -476.853827  24.868 -1340.489118 -1346.827587 -1353.345523 -1257.271385
132416  gdb_132417                 c1cnc(nc1F)C=O       3.79813    1.196750    0.910020   3.6926   64.89 -0.2676 -0.0915  0.1762  1134.7884  0.077904 -476.831549 -476.824655 -476.823711 -476.863472  24.801 -1346.533285 -1352.873008 -1359.390944 -1263.323709
132417  gdb_132418               c1nc(nc(n1)F)C=O       4.04718    1.202510    0.927060   1.1957   59.21 -0.2829 -0.1129  0.1700  1101.8692  0.066310 -492.884675 -492.877889 -492.876945 -492.916651  23.699 -1231.266157 -1236.784471 -1242.709411 -1154.467213
132418  gdb_132419             CC1=CC=C(F)C(=N)N1       3.13842    1.341840    0.945490   3.7177   79.26 -0.1910 -0.0278  0.1632  1177.3022  0.125278 -442.085971 -442.078056 -442.077112 -442.118371  30.319 -1642.175993 -1651.429868 -1660.319788 -1532.779839
132419  gdb_132420             CC1=CC=C(F)C(=N)O1       3.15277    1.375360    0.963330   4.3153   75.63 -0.2109 -0.0434  0.1675  1146.9771  0.111906 -461.948447 -461.940623 -461.939679 -461.980867  29.467 -1568.149384 -1576.571809 -1584.868733 -1465.503344
132420  gdb_132421            Cc1ccc(c(=O)[nH]1)F       3.13790    1.343930    0.946480   5.3029   73.64 -0.2131 -0.0357  0.1774  1160.0566  0.113023 -461.987490 -461.979737 -461.978793 -462.019824  29.210 -1592.649217 -1601.116196 -1609.413120 -1489.949212
132421  gdb_132422               Cc1ccc(c(=O)o1)F       3.17939    1.377970    0.967080   5.0603   70.12 -0.2312 -0.0565  0.1747  1127.9088  0.099757 -481.852083 -481.844413 -481.843469 -481.884415  28.447 -1519.951045 -1527.581554 -1535.285482 -1423.987348
132422  gdb_132423              Cc1ccc([nH]c1=O)F       3.18005    1.331030    0.943710   2.7734   72.71 -0.2153 -0.0323  0.1830  1152.8365  0.112929 -461.992097 -461.984364 -461.983420 -462.024399  29.217 -1595.540151 -1604.019681 -1612.316605 -1492.820066
132423  gdb_132424               CC1=CC=C(F)OC1=N       3.18705    1.364110    0.960860   2.2028   74.46 -0.2125 -0.0410  0.1715  1141.6382  0.112173 -461.954502 -461.946775 -461.945831 -461.986797  29.254 -1571.948951 -1580.432245 -1588.729169 -1469.224472
132424  gdb_132425                 Cc1ccc(oc1=O)F       3.22577    1.361770    0.963190   3.9073   69.21 -0.2321 -0.0543  0.1778  1123.9456  0.099881 -481.859137 -481.851500 -481.850556 -481.891455  28.332 -1524.377493 -1532.028711 -1539.732638 -1428.405012
132425  gdb_132426             CC1=CN=C(F)C(=N)N1       3.19248    1.380350    0.969500   3.8033   75.02 -0.2077 -0.0458  0.1619  1140.2982  0.113608 -458.139638 -458.131894 -458.130950 -458.171937  29.288 -1527.248347 -1535.720346 -1544.017270 -1424.166188
132426  gdb_132427             CC1=CN=C(F)C(=N)O1       3.22899    1.416730    0.990750   2.6385   70.81 -0.2317 -0.0658  0.1659  1107.7499  0.100461 -478.001618 -477.993992 -477.993048 -478.033947  28.325 -1452.910493 -1460.567986 -1468.271914 -1356.584724
132427  gdb_132428            Cc1cnc(c(=O)[nH]1)F       3.18684    1.383860    0.970710   5.5172   69.57 -0.2297 -0.0547  0.1750  1123.1319  0.101350 -478.039325 -478.031749 -478.030804 -478.071544  28.178 -1476.571975 -1484.260843 -1491.964143 -1380.177180
132428  gdb_132429               Cc1cnc(c(=O)o1)F       3.22483    1.419930    0.991920   4.3732   65.93 -0.2503 -0.0777  0.1725  1091.4203  0.088061 -497.902522 -497.895017 -497.894073 -497.934786  27.425 -1402.997800 -1409.842668 -1416.953600 -1313.368807
132429  gdb_132430               CC1=CN=C(F)NC1=N       3.21392    1.363240    0.962850   1.4570   72.72 -0.2215 -0.0319  0.1896  1135.9905  0.113788 -458.147347 -458.139683 -458.138739 -458.179523  29.022 -1532.085814 -1540.608014 -1548.904938 -1428.926472
132430  gdb_132431              Cc1cnc([nH]c1=O)F       3.23719    1.366830    0.966740   0.5535   67.28 -0.2442 -0.0431  0.2011  1115.9614  0.101686 -478.054472 -478.046930 -478.045986 -478.086701  27.883 -1486.076854 -1493.787057 -1501.490985 -1389.688334
132431  gdb_132432               CC1=CN=C(F)OC1=N       3.23852    1.401230    0.983940   0.7477   68.93 -0.2394 -0.0518  0.1876  1105.5838  0.100835 -478.016962 -478.009401 -478.008456 -478.049200  28.014 -1462.538991 -1470.237272 -1477.940572 -1366.156119
132432  gdb_132433                 Cc1cnc(oc1=O)F       3.27756    1.398580    0.986220   2.5107   63.75 -0.2617 -0.0664  0.1953  1088.1183  0.088537 -497.920106 -497.912627 -497.911683 -497.952380  27.108 -1414.031918 -1420.893102 -1428.004034 -1324.409200
132433  gdb_132434             CC1=NC=C(F)C(=N)N1       3.19240    1.371240    0.965000   2.2725   73.88 -0.2160 -0.0369  0.1791  1142.2042  0.113714 -458.143022 -458.135224 -458.134280 -458.175541  29.130 -1529.371837 -1537.809951 -1546.106875 -1426.427731
132434  gdb_132435             CC1=NC=C(F)C(=N)O1       3.20137    1.405850    0.982820   3.0346   70.45 -0.2350 -0.0540  0.1810  1112.7290  0.100221 -478.006563 -477.998828 -477.997884 -478.039059  28.461 -1456.013525 -1463.602619 -1471.306547 -1359.792550
132435  gdb_132436            Cc1[nH]c(=O)c(cn1)F       3.18805    1.373450    0.965690   3.9547   68.58 -0.2391 -0.0460  0.1931  1125.3526  0.101376 -478.043076 -478.035428 -478.034484 -478.075528  28.102 -1478.925761 -1486.569449 -1494.273377 -1382.677176
132436  gdb_132437               Cc1ncc(c(=O)o1)F       3.22849    1.408010    0.986410   3.2317   65.02 -0.2577 -0.0679  0.1898  1093.9639  0.088030 -497.909065 -497.901471 -497.900527 -497.941502  27.467 -1407.103591 -1413.892611 -1421.003543 -1317.583157
132437  gdb_132438               CC1=NC=C(F)NC1=N       3.18349    1.363320    0.960130   2.7515   74.91 -0.2099 -0.0430  0.1669  1138.0228  0.112790 -458.127722 -458.119920 -458.118976 -458.160031  29.659 -1519.770950 -1528.206553 -1536.503477 -1416.695066
132438  gdb_132439            Cc1c(=O)[nH]c(cn1)F       3.20087    1.368080    0.964090   2.0525   69.52 -0.2298 -0.0547  0.1752  1117.8907  0.100780 -478.034700 -478.027061 -478.026117 -478.067016  28.422 -1473.669746 -1481.319081 -1489.023009 -1377.335819
132439  gdb_132440               CC1=NC=C(F)OC1=N       3.21075    1.401840    0.981650   0.8031   70.82 -0.2301 -0.0634  0.1667  1106.8190  0.100052 -477.998247 -477.990606 -477.989662 -478.030603  28.434 -1450.795160 -1458.443240 -1466.147168 -1354.486334
132440  gdb_132441               Cc1c(=O)oc(cn1)F       3.24439    1.401700    0.984720   1.9312   65.98 -0.2485 -0.0786  0.1699  1088.7131  0.087732 -497.900360 -497.892829 -497.891884 -497.932687  27.519 -1401.641125 -1408.469678 -1415.579983 -1312.051666
132441  gdb_132442             NC1=CC=C(F)C(=N)O1       3.16992    1.397280    0.970580   5.4890   73.44 -0.1916 -0.0300  0.1616  1108.5940  0.100958 -478.000542 -477.992894 -477.991950 -478.032588  29.501 -1452.235294 -1459.878981 -1467.582909 -1355.731939
132442  gdb_132443            c1cc([nH]c(=O)c1F)N       3.16304    1.359570    0.952050   6.2995   70.84 -0.1984 -0.0251  0.1733  1123.0400  0.102077 -478.036802 -478.029242 -478.028298 -478.068694  29.174 -1474.988770 -1482.687678 -1490.391606 -1378.388779
132443  gdb_132444               c1cc(oc(=O)c1F)N       3.19431    1.398730    0.973370   6.0158   68.15 -0.2065 -0.0424  0.1641  1090.1572  0.088773 -497.906250 -497.898764 -497.897819 -497.938145  28.569 -1405.337153 -1412.193944 -1419.304249 -1315.476610
132444  gdb_132445            c1cc([nH]c(=O)c1N)F       3.24540    1.348500    0.953510   2.3725   70.60 -0.1899 -0.0218  0.1681  1114.0640  0.102368 -478.043099 -478.035709 -478.034765 -478.074755  28.983 -1478.940194 -1486.745779 -1494.449707 -1382.192111
132445  gdb_132446               NC1=CC=C(F)OC1=N       3.24914    1.384310    0.971590   2.1776   72.32 -0.1890 -0.0302  0.1588  1102.4589  0.101506 -478.005386 -477.997939 -477.996994 -478.037171  29.095 -1455.274947 -1463.044764 -1470.748064 -1358.607813
132446  gdb_132447               c1cc(oc(=O)c1N)F       3.28647    1.385550    0.975520   4.0039   67.10 -0.2041 -0.0447  0.1593  1083.3964  0.089300 -497.908508 -497.901198 -497.900254 -497.940220  28.075 -1406.754069 -1413.721301 -1420.832233 -1316.778691
132447  gdb_132448             NC1=CN=C(F)C(=N)N1       3.21944    1.398180    0.976310   4.7742   72.42 -0.1969 -0.0372  0.1597  1102.8708  0.102674 -474.188188 -474.180646 -474.179702 -474.220081  29.170 -1409.109738 -1416.819313 -1424.523241 -1312.150184
132448  gdb_132449             NC1=CN=C(F)C(=N)O1       3.22437    1.438980    0.995860   5.7046   69.41 -0.2085 -0.0515  0.1569  1072.0952  0.089238 -494.052669 -494.045182 -494.044238 -494.084691  28.411 -1336.341284 -1343.196820 -1350.307752 -1246.200244
132449  gdb_132450          c1c([nH]c(=O)c(n1)F)N       3.21356    1.401030    0.977110   6.5090   67.06 -0.2140 -0.0464  0.1675  1086.0780  0.090357 -494.087829 -494.080445 -494.079501 -494.119649  28.096 -1358.404500 -1365.324670 -1372.435602 -1268.136703
132450  gdb_132451             c1c(oc(=O)c(n1)F)N       3.24512    1.442390    0.999220   5.7540   64.57 -0.2217 -0.0658  0.1558  1053.4110  0.076963 -513.955353 -513.948020 -513.947076 -513.987210  27.558 -1287.545557 -1293.609176 -1300.127112 -1204.038541
132451  gdb_132452               NC1=CN=C(F)NC1=N       3.29524    1.378170    0.972610   1.6629   70.75 -0.1951 -0.0207  0.1744  1097.9813  0.103064 -474.198127 -474.190750 -474.189806 -474.229786  28.913 -1415.346550 -1423.159664 -1430.863592 -1318.240159
132452  gdb_132453          c1c(c(=O)[nH]c(n1)F)N       3.31678    1.383460    0.977110   1.1549   65.38 -0.2099 -0.0333  0.1767  1077.4392  0.091033 -494.104290 -494.097086 -494.096141 -494.135873  27.711 -1368.733926 -1375.767047 -1382.877351 -1278.317409
132453  gdb_132454               NC1=CN=C(F)OC1=N       3.31326    1.420990    0.995370   1.9090   67.01 -0.2091 -0.0411  0.1680  1066.5574  0.090115 -494.066705 -494.059430 -494.058486 -494.098418  27.887 -1345.149000 -1352.137568 -1359.248500 -1254.814060
132454  gdb_132455             c1c(c(=O)oc(n1)F)N       3.35119    1.421750    0.999140   3.1369   61.87 -0.2244 -0.0570  0.1674  1047.8913  0.077858 -513.968455 -513.961297 -513.960353 -514.000125  26.914 -1295.767179 -1301.940613 -1308.458549 -1212.142820
132455  gdb_132456             NC1=NC=C(F)C(=N)O1       3.21993    1.435250    0.993190   4.5884   67.77 -0.2149 -0.0370  0.1779  1071.8336  0.089679 -494.065980 -494.058514 -494.057570 -494.097912  28.329 -1344.694056 -1351.562770 -1358.673702 -1254.496540
132456  gdb_132457          c1c(c(=O)[nH]c(n1)N)F       3.21773    1.395560    0.974240   5.1488   65.63 -0.2222 -0.0329  0.1893  1085.7816  0.090827 -494.099582 -494.092267 -494.091323 -494.131310  27.892 -1365.779614 -1372.743081 -1379.854013 -1275.454086
132457  gdb_132458             c1c(c(=O)oc(n1)N)F       3.24529    1.436890    0.996170   4.6116   62.47 -0.2308 -0.0507  0.1802  1053.3166  0.077367 -513.970506 -513.963098 -513.962154 -514.002438  27.488 -1297.054200 -1303.070757 -1309.588693 -1213.594248
132458  gdb_132459          c1c([nH]c(=O)c(n1)N)F       3.25783    1.394340    0.976790   0.7089   66.61 -0.2030 -0.0367  0.1663  1076.5818  0.090443 -494.095393 -494.088043 -494.087099 -494.127068  28.311 -1363.150978 -1370.092483 -1377.203415 -1272.792192
132459  gdb_132460               NC1=NC=C(F)OC1=N       3.26243    1.432050    0.995560   0.9539   67.77 -0.2049 -0.0452  0.1598  1065.0019  0.089657 -494.059587 -494.052165 -494.051221 -494.091450  28.337 -1340.682391 -1347.578715 -1354.689647 -1250.441577
132460  gdb_132461             c1c(oc(=O)c(n1)N)F       3.29444    1.434730    0.999810   2.2489   62.96 -0.2188 -0.0612  0.1576  1045.8985  0.077406 -513.960117 -513.952852 -513.951908 -513.991857  27.372 -1290.535009 -1296.641299 -1303.159235 -1206.954576
132461  gdb_132462             OC1=CC=C(F)C(=N)N1       3.17874    1.364140    0.954510   4.4715   71.16 -0.1890 -0.0206  0.1684  1114.3236  0.101979 -478.014374 -478.006952 -478.006008 -478.046125  28.991 -1460.914998 -1468.700502 -1476.404430 -1364.226529
132462  gdb_132463               OC1=CC=C(F)NC1=N       3.17765    1.348390    0.946680   2.7302   71.36 -0.1870 -0.0174  0.1696  1117.9703  0.101534 -478.002742 -477.995282 -477.994338 -478.034548  29.194 -1453.615813 -1461.377472 -1469.081400 -1356.961857
132463  gdb_132464             FC1=CC=C(F)C(=N)N1       3.17472    1.328880    0.936770   3.5108   67.25 -0.2024 -0.0304  0.1719  1099.1302  0.089178 -502.027137 -502.020018 -502.019074 -502.058792  27.502 -1372.364066 -1379.451152 -1386.562084 -1282.388060
132464  gdb_132465             OC1=CC=C(F)C(=N)O1       3.18079    1.399500    0.971890   3.4199   68.13 -0.2047 -0.0392  0.1656  1085.1485  0.088586 -497.878489 -497.871128 -497.870184 -497.910355  28.114 -1387.916876 -1394.852106 -1401.963038 -1298.038135
132465  gdb_132466               OC1=CC=C(F)OC1=N       3.30155    1.388380    0.977370   1.2467   67.32 -0.2061 -0.0404  0.1657  1076.6559  0.089436 -497.885956 -497.878919 -497.877975 -497.917455  27.313 -1392.602486 -1399.741028 -1406.851960 -1302.493448
132466  gdb_132467             FC1=CC=C(F)C(=N)O1       3.20470    1.366450    0.957980   2.8913   63.50 -0.2208 -0.0505  0.1703  1067.3693  0.076397 -521.896842 -521.889891 -521.888947 -521.928513  26.274 -1302.873719 -1309.177674 -1315.695610 -1219.645318
132467  gdb_132468               c1cc(oc(=O)c1F)O       3.20520    1.400580    0.974670   3.7809   62.87 -0.2225 -0.0536  0.1689  1067.0471  0.076576 -517.783946 -517.776812 -517.775868 -517.815634  26.956 -1340.861231 -1347.050352 -1353.568288 -1257.608357
132468  gdb_132469               c1cc(oc(=O)c1O)F       3.32394    1.391770    0.981010   2.7163   62.07 -0.2235 -0.0559  0.1675  1058.0178  0.077239 -517.787527 -517.780625 -517.779681 -517.818962  26.325 -1343.108341 -1349.443044 -1355.960980 -1259.696707
132469  gdb_132470               c1cc(oc(=O)c1F)F       3.23300    1.366550    0.960540   4.2117   58.22 -0.2411 -0.0659  0.1753  1049.5894  0.064239 -541.800454 -541.793667 -541.792723 -541.832002  25.260 -1254.660320 -1260.178634 -1266.103574 -1178.092299
132470  gdb_132471             OC1=CN=C(F)C(=N)N1       3.23228    1.404580    0.979110   3.9390   67.18 -0.2056 -0.0413  0.1643  1077.6420  0.090267 -494.066660 -494.059412 -494.058468 -494.098341  27.929 -1345.120762 -1352.126273 -1359.237205 -1254.765741
132471  gdb_132472             FC1=CN=C(F)C(=N)N1       3.23574    1.372270    0.963600   2.0209   62.93 -0.2198 -0.0538  0.1660  1059.7550  0.077839 -518.085222 -518.078325 -518.077381 -518.116762  26.253 -1260.208754 -1266.545968 -1273.063904 -1176.537959
132472  gdb_132473             OC1=CN=C(F)C(=N)O1       3.23480    1.441470    0.997130   4.2596   64.06 -0.2229 -0.0610  0.1619  1049.0233  0.076760 -513.929353 -513.922102 -513.921157 -513.961243  27.131 -1271.230323 -1277.345398 -1283.862706 -1187.744015
132473  gdb_132474               OC1=NC=C(F)OC1=N       3.22780    1.436910    0.994280   1.5229   63.27 -0.2236 -0.0573  0.1664  1048.1323  0.077486 -513.930905 -513.923903 -513.922959 -513.962623  26.485 -1272.204216 -1278.475541 -1284.993477 -1188.609978
132474  gdb_132475             FC1=CN=C(F)C(=N)O1       3.25617    1.407830    0.982880   2.4848   59.22 -0.2416 -0.0723  0.1693  1031.1614  0.064726 -537.947339 -537.940554 -537.939610 -537.978976  25.188 -1185.956869 -1191.475811 -1197.400751 -1109.084507
132475  gdb_132476             c1c(oc(=O)c(n1)F)O       3.25575    1.444430    1.000530   3.6409   59.20 -0.2394 -0.0774  0.1620  1030.7257  0.064678 -533.831682 -533.824672 -533.823728 -533.863350  26.023 -1222.211829 -1227.589582 -1233.514522 -1145.323779
132476  gdb_132477             c1c(oc(=O)c(n1)O)F       3.25749    1.438500    0.997850   3.1409   58.36 -0.2402 -0.0738  0.1664  1029.7679  0.065253 -533.832116 -533.825275 -533.824331 -533.863677  25.547 -1222.484168 -1227.967970 -1233.892910 -1145.528975
132477  gdb_132478             c1c(oc(=O)c(n1)F)F       3.27948    1.410020    0.986060   2.7359   54.30 -0.2607 -0.0896  0.1711  1013.1985  0.052502 -557.847803 -557.841183 -557.840238 -557.879298  24.221 -1135.768072 -1140.502000 -1145.833317 -1065.544167
132478  gdb_132479             OC1=NC=C(F)C(=N)N1       3.24254    1.401280    0.978440   2.3615   65.82 -0.2162 -0.0303  0.1859  1076.5345  0.091205 -494.081690 -494.074643 -494.073699 -494.113224  27.142 -1354.552223 -1361.683862 -1368.794794 -1264.104958
132479  gdb_132480             FC1=NC=C(F)C(=N)N1       3.23571    1.365000    0.960010   2.7071   61.97 -0.2297 -0.0414  0.1883  1062.6427  0.078051 -518.088642 -518.081770 -518.080825 -518.120169  26.023 -1262.354835 -1268.707736 -1275.225045 -1178.675883
132480  gdb_132481             OC1=NC=C(F)C(=N)O1       3.25155    1.436190    0.996180   3.1254   62.67 -0.2316 -0.0482  0.1834  1049.0413  0.077847 -513.942400 -513.935416 -513.934472 -513.974042  26.313 -1279.417432 -1285.700053 -1292.217989 -1195.775503
132481  gdb_132482               OC1=CN=C(F)OC1=N       3.26707    1.426300    0.992850   1.5403   62.29 -0.2283 -0.0484  0.1799  1049.7688  0.077436 -513.934842 -513.927749 -513.926805 -513.966565  26.664 -1274.674719 -1280.888941 -1287.406877 -1191.083618
132482  gdb_132483             FC1=NC=C(F)C(=N)O1       3.25905    1.403920    0.981230   0.9034   58.31 -0.2483 -0.0624  0.1859  1032.0544  0.065076 -537.956482 -537.949719 -537.948775 -537.988065  25.002 -1191.694184 -1197.226931 -1203.151871 -1114.787936
132483  gdb_132484             c1c(c(=O)oc(n1)O)F       3.28065    1.436440    0.999020   3.9918   57.39 -0.2520 -0.0644  0.1877  1031.1708  0.065655 -533.845049 -533.838217 -533.837273 -533.876590  25.317 -1230.599742 -1236.089191 -1242.014131 -1153.631998
132484  gdb_132485             c1c(c(=O)oc(n1)F)F       3.28819    1.403880    0.983840   2.0509   53.11 -0.2710 -0.0794  0.1916  1014.4266  0.052885 -557.858481 -557.851865 -557.850921 -557.889967  24.020 -1142.468613 -1147.205051 -1152.536995 -1072.239061
132485  gdb_132486                  Cc1cc(ccc1F)N       3.04373    1.296920    0.915390   2.4482   80.65 -0.1957  0.0016  0.1974  1220.7410  0.136218 -426.049219 -426.040821 -426.039876 -426.082116  32.124 -1767.717953 -1777.557922 -1787.040210 -1652.256297
132486  gdb_132487                  Cc1cc(cnc1F)N       3.10491    1.334490    0.939620   4.0149   76.51 -0.2090 -0.0194  0.1896  1182.2717  0.124793 -442.104572 -442.096379 -442.095435 -442.137311  30.903 -1653.848288 -1662.927715 -1671.817635 -1544.664859
132487  gdb_132488                  Cc1cc(ncc1F)N       3.11034    1.329070    0.937300   2.6254   76.61 -0.2079 -0.0164  0.1915  1182.1388  0.124865 -442.105137 -442.096991 -442.096047 -442.137850  30.894 -1654.202830 -1663.311751 -1672.201671 -1545.003087
132488  gdb_132489                  Cc1cc(ccc1N)F       3.03320    1.285470    0.908830   2.7957   80.15 -0.1969  0.0010  0.1978  1218.1914  0.136464 -426.047920 -426.039776 -426.038832 -426.080217  31.894 -1766.902819 -1776.902175 -1786.385091 -1651.064658
132489  gdb_132490                  Cc1cc(ccc1F)O       3.05704    1.298380    0.916460   1.8919   75.76 -0.2127 -0.0050  0.2076  1195.4513  0.123818 -445.927580 -445.919468 -445.918523 -445.960313  30.842 -1703.659325 -1712.790208 -1721.679501 -1594.832321
132490  gdb_132491                  Cc1cc(ccc1O)F       3.04146    1.290460    0.911200   2.2309   75.44 -0.2126 -0.0058  0.2069  1195.1312  0.123845 -445.926285 -445.918283 -445.917338 -445.958577  30.845 -1702.846700 -1712.046610 -1720.935902 -1593.742966
132491  gdb_132492                  Cc1cc(ccc1F)F       3.06252    1.271300    0.903370   0.4813   71.58 -0.2338 -0.0139  0.2199  1175.2877  0.111520 -469.951920 -469.944212 -469.943268 -469.984425  29.069 -1622.373064 -1630.868908 -1639.165832 -1520.175693
132492  gdb_132493                  Cc1cc(cnc1C)F       3.02536    1.308310    0.923750   2.2998   78.86 -0.2408 -0.0221  0.2186  1215.3618  0.135535 -426.046574 -426.038335 -426.037391 -426.079300  31.017 -1766.058192 -1775.997935 -1785.480851 -1650.489232
132493  gdb_132494                  Cc1cc(cnc1N)F       3.06334    1.326290    0.931750   2.8111   76.41 -0.2085 -0.0179  0.1906  1179.4291  0.125116 -442.103366 -442.095457 -442.094513 -442.135521  30.658 -1653.091512 -1662.349152 -1671.239072 -1543.541618
132494  gdb_132495                  Cc1cc(cnc1F)O       3.11751    1.335910    0.940580   4.0962   71.72 -0.2267 -0.0267  0.1999  1157.5644  0.112326 -461.981483 -461.973551 -461.972607 -462.014073  29.664 -1588.879771 -1597.234426 -1605.531350 -1486.340408
132495  gdb_132496                  Cc1cc(cnc1O)F       3.09368    1.331480    0.936200   1.0782   71.80 -0.2263 -0.0261  0.2003  1155.3187  0.112880 -461.986512 -461.978832 -461.977887 -462.018726  29.184 -1592.035514 -1600.548301 -1608.844597 -1489.260207
132496  gdb_132497                  Cc1cc(cnc1F)F       3.12223    1.307850    0.927010   2.4198   67.48 -0.2487 -0.0362  0.2125  1137.5235  0.100119 -486.005005 -485.997505 -485.996561 -486.037341  27.832 -1507.080208 -1514.817394 -1522.521322 -1411.154162
132497  gdb_132498                  Cc1cc(ncc1N)F       3.10268    1.318240    0.931500   4.4139   75.65 -0.2114 -0.0199  0.1915  1180.1176  0.125037 -442.104207 -442.096235 -442.095291 -442.136461  30.659 -1653.619247 -1662.837354 -1671.727274 -1544.131477
132498  gdb_132499                  Cc1cc(ncc1F)O       3.12872    1.333870    0.940590   0.9694   71.68 -0.2283 -0.0255  0.2028  1156.0846  0.112803 -461.987614 -461.979847 -461.978903 -462.020100  29.235 -1592.727029 -1601.185222 -1609.482146 -1490.122404
132499  gdb_132500                  Cc1cc(ncc1O)F       3.10978    1.323390    0.933750   4.5433   71.04 -0.2280 -0.0273  0.2007  1157.6863  0.112355 -461.980961 -461.973104 -461.972159 -462.013237  29.669 -1588.552211 -1596.953929 -1605.250226 -1485.815810
132500  gdb_132501                  Cc1cc(ncc1F)F       3.12975    1.303840    0.925650   2.8268   67.17 -0.2516 -0.0357  0.2159  1138.0581  0.100082 -486.005837 -485.998306 -485.997362 -486.038293  27.839 -1507.602295 -1515.320028 -1523.023956 -1411.751550
132501  gdb_132502                Cc1ccc(c(c1)F)C       3.04164    1.284800    0.913440   1.1463   83.81 -0.2299 -0.0018  0.2281  1263.9430  0.146805 -410.000540 -409.991712 -409.990768 -410.035613  32.240 -1885.775614 -1896.234934 -1906.310846 -1765.302044
132502  gdb_132503                  Cc1ccc(nc1F)C       3.08607    1.349380    0.949850   2.6595   79.67 -0.2405 -0.0218  0.2187  1212.2530  0.135479 -426.059159 -426.050679 -426.049735 -426.092627  31.042 -1773.955393 -1783.743906 -1793.226822 -1658.852044
132503  gdb_132504                Cc1ccc(c(c1)F)N       3.07736    1.298230    0.919090   1.4218   81.40 -0.1981  0.0047  0.2028  1229.4955  0.136241 -426.048993 -426.040571 -426.039627 -426.082305  32.064 -1767.576136 -1777.401045 -1786.883961 -1652.374897
132504  gdb_132505                Cc1ccc(c(n1)F)N       3.12008    1.364750    0.955910   3.0707   77.60 -0.2084 -0.0152  0.1932  1178.0879  0.124775 -442.107843 -442.099690 -442.098745 -442.140574  30.918 -1655.900870 -1665.005398 -1673.894690 -1546.712421
132505  gdb_132506                  Cc1ccc(cc1F)N       3.06918    1.300550    0.919430   2.1859   81.30 -0.1995  0.0078  0.2074  1224.2967  0.136276 -426.050942 -426.042573 -426.041629 -426.083771  32.108 -1768.799151 -1778.657318 -1788.140234 -1653.294825
132506  gdb_132507                  Cc1ccc(nc1F)N       3.10898    1.372960    0.958660   2.8600   77.34 -0.2083 -0.0095  0.1988  1170.9261  0.125022 -442.116052 -442.107942 -442.106997 -442.148719  30.815 -1661.052091 -1670.183602 -1679.072894 -1551.823482
132507  gdb_132508                Cc1ccc(c(c1)C)F       3.01399    1.283290    0.910180   1.3476   83.39 -0.2274 -0.0014  0.2260  1259.6484  0.146869 -409.999971 -409.991173 -409.990229 -410.034515  32.223 -1885.418561 -1895.896707 -1905.972619 -1764.613039
132508  gdb_132509                Cc1ccc(c(n1)C)F       3.01972    1.348420    0.943010   1.2838   79.63 -0.2387 -0.0228  0.2158  1208.9506  0.135044 -426.051132 -426.042536 -426.041592 -426.085003  31.292 -1768.918378 -1778.634100 -1788.117016 -1654.067916
132509  gdb_132510                Cc1ccc(c(c1)N)F       3.09719    1.292210    0.917780   1.6615   80.77 -0.2011  0.0051  0.2062  1225.2745  0.136240 -426.049194 -426.040770 -426.039826 -426.082652  32.083 -1767.702266 -1777.525919 -1787.008835 -1652.592642
132510  gdb_132511                Cc1ccc(c(n1)N)F       3.11658    1.358430    0.952250   0.8533   77.19 -0.2092 -0.0126  0.1966  1173.8768  0.124737 -442.107682 -442.099537 -442.098593 -442.140416  31.030 -1655.799841 -1664.909389 -1673.799309 -1546.613275
132511  gdb_132512                Cc1ccc(c(c1)F)O       3.10171    1.301820    0.922200   0.9863   76.08 -0.2164 -0.0024  0.2140  1205.5580  0.123897 -445.927061 -445.918897 -445.917953 -445.960969  30.679 -1703.333647 -1712.431900 -1721.321820 -1595.243967
132512  gdb_132513                Cc1ccc(c(c1)O)F       3.13865    1.293940    0.921450   0.7730   75.80 -0.2199 -0.0022  0.2177  1203.0978  0.123976 -445.927221 -445.919113 -445.918168 -445.960524  30.649 -1703.434049 -1712.567442 -1721.456735 -1594.964726
132513  gdb_132514                Cc1ccc(c(c1)F)F       3.05030    1.290590    0.912000   2.4546   71.89 -0.2370 -0.0114  0.2256  1188.7861  0.111334 -469.945823 -469.937949 -469.937005 -469.979378  29.138 -1618.547141 -1626.938819 -1635.235743 -1517.008655
132514  gdb_132515                Cc1ccc(c(n1)F)O       3.13813    1.369170    0.958900   1.4641   72.19 -0.2281 -0.0234  0.2047  1154.6925  0.112518 -461.985396 -461.977562 -461.976618 -462.017943  29.478 -1591.335214 -1599.751364 -1608.048288 -1488.768868
132515  gdb_132516                Cc1ccc(c(n1)O)F       3.11172    1.366080    0.954920   1.9700   72.42 -0.2283 -0.0223  0.2060  1153.8614  0.112639 -461.985775 -461.977988 -461.977044 -462.018303  29.312 -1591.573040 -1600.018683 -1608.315607 -1488.994771
132516  gdb_132517                Cc1ccc(c(n1)F)F       3.09026    1.355600    0.947770   3.0574   68.01 -0.2484 -0.0331  0.2153  1138.3147  0.099937 -486.002994 -485.995430 -485.994485 -486.035485  27.940 -1505.818287 -1513.515312 -1521.218613 -1409.989505
132517  gdb_132518                  Cc1ccc(cc1C)F       2.99139    1.273240    0.903040   1.8218   82.77 -0.2282 -0.0015  0.2267  1252.5774  0.147286 -409.998045 -409.989693 -409.988749 -410.030763  32.016 -1884.209979 -1894.967993 -1905.043905 -1762.258625
132518  gdb_132519                  Cc1ccc(cc1N)F       3.07582    1.283420    0.911450   2.6344   80.21 -0.2031  0.0084  0.2115  1217.6494  0.136553 -426.049942 -426.041841 -426.040896 -426.082163  31.900 -1768.171642 -1778.197981 -1787.680270 -1652.285790
132519  gdb_132520                  Cc1ccc(cc1F)O       3.08078    1.301540    0.920170   0.4951   76.07 -0.2169  0.0007  0.2176  1199.2244  0.123890 -445.928736 -445.920640 -445.919696 -445.961426  30.794 -1704.384725 -1713.525649 -1722.415569 -1595.530739
132520  gdb_132521                  Cc1ccc(cc1O)F       3.10616    1.285510    0.914420   2.8411   75.46 -0.2206  0.0012  0.2218  1196.2634  0.123929 -445.927967 -445.920010 -445.919066 -445.960208  30.760 -1703.902171 -1713.130318 -1722.020238 -1594.766433
132521  gdb_132522                  Cc1ccc(cc1F)F       3.09008    1.273790    0.907020   1.4477   71.62 -0.2374 -0.0090  0.2284  1178.9949  0.111526 -469.952408 -469.944706 -469.943762 -469.984859  29.066 -1622.679288 -1631.178898 -1639.475822 -1520.448032
132522  gdb_132523                  Cc1ccc(nc1C)F       3.02158    1.338240    0.938200   3.1417   78.61 -0.2401 -0.0217  0.2184  1202.5358  0.135559 -426.056546 -426.048282 -426.047338 -426.089391  30.964 -1772.315712 -1782.239767 -1791.722683 -1656.821425
132523  gdb_132524                  Cc1ccc(nc1N)F       3.11681    1.351010    0.948690   3.3586   76.29 -0.2114 -0.0092  0.2022  1166.8083  0.125233 -442.115514 -442.107632 -442.106688 -442.147632  30.629 -1660.714491 -1669.989074 -1678.878994 -1551.141380
132524  gdb_132525                  Cc1ccc(nc1F)O       3.11780    1.377600    0.961100   1.5673   71.98 -0.2280 -0.0196  0.2084  1145.5842  0.112995 -461.997392 -461.989659 -461.988715 -462.029873  29.090 -1598.862812 -1607.342341 -1615.639265 -1496.255050
132525  gdb_132526                  Cc1ccc(nc1O)F       3.16114    1.352840    0.952940   1.8079   71.60 -0.2292 -0.0187  0.2105  1144.8766  0.113031 -461.997473 -461.989815 -461.988871 -462.029730  29.035 -1598.913640 -1607.440232 -1615.737156 -1496.165316
132526  gdb_132527                  Cc1ccc(nc1F)F       3.14575    1.340550    0.945460   3.5343   67.32 -0.2493 -0.0303  0.2190  1128.9262  0.100281 -486.015167 -486.007694 -486.006749 -486.047517  27.689 -1513.456954 -1521.211083 -1528.914383 -1417.539693
132527  gdb_132528                Cc1cc(c(nc1)C)F       3.06978    1.320050    0.933760   1.7595   80.00 -0.2410 -0.0235  0.2175  1226.6336  0.135226 -426.049260 -426.040676 -426.039732 -426.083023  31.198 -1767.743681 -1777.466933 -1786.949849 -1652.825448
132528  gdb_132529                Cc1cnc(c(n1)F)C       3.10744    1.385370    0.969660   1.0946   76.28 -0.2526 -0.0468  0.2058  1177.1637  0.123467 -442.104962 -442.096603 -442.095659 -442.138364  30.179 -1654.093016 -1663.068277 -1671.958197 -1545.325626
132529  gdb_132530                Cc1cc(c(cn1)C)F       3.09699    1.312080    0.932230   0.7524   79.50 -0.2487 -0.0147  0.2340  1226.8428  0.135355 -426.052023 -426.043430 -426.042486 -426.086013  31.116 -1769.477489 -1779.195093 -1788.678009 -1654.701700
132530  gdb_132531                  Cc1cnc(nc1F)C       3.13942    1.377870    0.969030   1.6864   74.93 -0.2575 -0.0333  0.2243  1176.6619  0.123701 -442.112859 -442.104421 -442.103477 -442.146779  30.054 -1659.048455 -1667.974143 -1676.864063 -1550.606114
132531  gdb_132532                Cc1cc(c(nc1)N)F       3.10089    1.339210    0.941390   1.1211   77.72 -0.2080 -0.0141  0.1939  1190.4955  0.124911 -442.104922 -442.096788 -442.095843 -442.137580  30.911 -1654.067916 -1663.184367 -1672.073659 -1544.833659
132532  gdb_132533                Cc1cnc(c(n1)F)N       3.13691    1.406940    0.977790   1.4618   74.24 -0.2188 -0.0360  0.1828  1141.3056  0.113012 -458.161080 -458.153108 -458.152164 -458.193586  30.013 -1540.703395 -1549.032322 -1557.329246 -1437.751131
132533  gdb_132534                  Cc1cnc(cc1F)N       3.12606    1.334220    0.941210   1.3382   77.18 -0.2127 -0.0077  0.2049  1184.5608  0.125023 -442.109228 -442.101125 -442.100181 -442.141761  30.841 -1656.769970 -1665.905873 -1674.795793 -1547.457274
132534  gdb_132535                  Cc1cnc(nc1F)N       3.16428    1.407620    0.980490   1.1716   72.58 -0.2250 -0.0229  0.2021  1133.0648  0.113582 -458.175693 -458.167717 -458.166773 -458.208208  29.770 -1549.873184 -1558.199601 -1566.496525 -1446.926567
132535  gdb_132536                Cc1cc(c(nc1)F)C       3.07651    1.319250    0.933970   3.2297   79.04 -0.2413 -0.0232  0.2181  1221.0244  0.135548 -426.056166 -426.047628 -426.046684 -426.089926  30.996 -1772.077258 -1781.829376 -1791.312292 -1657.157143
132536  gdb_132537                Cc1cnc(c(n1)C)F       3.07248    1.385480    0.966280   1.6048   75.71 -0.2523 -0.0476  0.2048  1172.5921  0.123451 -442.104238 -442.095872 -442.094928 -442.137682  30.195 -1653.638700 -1662.609568 -1671.499488 -1544.897665
132537  gdb_132538                Cc1cc(c(nc1)F)N       3.16483    1.328680    0.942040   3.6048   76.79 -0.2120 -0.0157  0.1963  1186.5245  0.124887 -442.105706 -442.097536 -442.096591 -442.138563  30.873 -1654.559883 -1663.653743 -1672.543036 -1545.450501
132538  gdb_132539                Cc1cnc(c(n1)N)F       3.17629    1.396090    0.976210   2.1199   73.52 -0.2211 -0.0352  0.1860  1137.1772  0.113010 -458.161527 -458.153555 -458.152610 -458.194042  30.046 -1540.983891 -1549.312818 -1557.609115 -1438.037275
132539  gdb_132540                Cc1cc(c(nc1)O)F       3.07992    1.350080    0.944120   2.0014   72.56 -0.2281 -0.0234  0.2047  1168.5094  0.112799 -461.983114 -461.975326 -461.974382 -462.015611  29.244 -1589.903238 -1598.348254 -1606.645178 -1487.305517
132540  gdb_132541                Cc1cc(c(nc1)F)O       3.20089    1.330990    0.945600   1.9978   71.71 -0.2321 -0.0242  0.2079  1164.6875  0.112696 -461.983161 -461.975330 -461.974386 -462.015771  29.372 -1589.932731 -1598.350764 -1606.647688 -1487.405918
132541  gdb_132542                Cc1cc(c(nc1)F)F       3.10444    1.327550    0.935290   3.4838   67.78 -0.2503 -0.0344  0.2160  1150.7676  0.100092 -486.000483 -485.992910 -485.991966 -486.033020  27.861 -1504.242612 -1511.933990 -1519.637918 -1408.442695
132542  gdb_132543                Cc1cnc(c(n1)F)O       3.11768    1.418200    0.980690   2.3651   69.07 -0.2400 -0.0462  0.1938  1119.7586  0.100909 -478.037677 -478.030078 -478.029133 -478.069983  28.278 -1475.537840 -1483.212275 -1490.915576 -1379.197639
132543  gdb_132544                Cc1cnc(c(n1)O)F       3.16535    1.404700    0.978820   2.9459   68.73 -0.2417 -0.0461  0.1956  1117.6217  0.100926 -478.037897 -478.030304 -478.029360 -478.070212  28.255 -1475.675892 -1483.354092 -1491.058020 -1379.341338
132544  gdb_132545                Cc1cnc(c(n1)F)F       3.13722    1.393890    0.970890   2.5646   64.26 -0.2627 -0.0587  0.2041  1102.3426  0.088236 -502.054166 -502.046792 -502.045848 -502.086460  26.877 -1389.325006 -1396.252078 -1403.363010 -1299.749979
132545  gdb_132546                  Cc1cc(ncc1C)F       3.05120    1.306530    0.925250   3.7522   78.11 -0.2452 -0.0229  0.2223  1214.3007  0.135945 -426.055264 -426.047099 -426.046155 -426.087889  30.778 -1771.511245 -1781.497423 -1790.980339 -1655.878907
132546  gdb_132547                  Cc1cnc(cc1N)F       3.14218    1.318200    0.934590   4.8876   75.41 -0.2289 -0.0058  0.2231  1178.5318  0.125329 -442.110132 -442.102237 -442.101292 -442.142217  30.672 -1657.337238 -1666.603663 -1675.492956 -1547.743418
132547  gdb_132548                  Cc1cnc(cc1F)O       3.14897    1.338000    0.944490   0.9615   71.87 -0.2345 -0.0178  0.2167  1158.5409  0.113029 -461.991248 -461.983549 -461.982605 -462.023521  29.095 -1595.007396 -1603.508261 -1611.805185 -1492.269113
132548  gdb_132549                  Cc1cnc(cc1O)F       3.17134    1.320110    0.937580   4.2296   70.82 -0.2485 -0.0152  0.2332  1157.5546  0.112792 -461.986445 -461.978742 -461.977798 -462.018549  29.315 -1591.993471 -1600.491825 -1608.788749 -1489.149138
132549  gdb_132550                  Cc1cnc(cc1F)F       3.15033    1.307450    0.929280   2.3873   67.18 -0.2580 -0.0282  0.2299  1140.8694  0.100251 -486.008701 -486.001221 -486.000277 -486.040948  27.761 -1509.399481 -1517.149217 -1524.853145 -1413.417587
132550  gdb_132551                  Cc1cnc(nc1C)F       3.07830    1.373180    0.960850   4.2032   73.67 -0.2591 -0.0419  0.2172  1165.7698  0.124136 -442.111836 -442.103746 -442.102802 -442.144601  29.761 -1658.406513 -1667.550574 -1676.440494 -1549.239400
132551  gdb_132552                  Cc1cnc(nc1N)F       3.17868    1.387490    0.972080   5.1491   71.10 -0.2368 -0.0215  0.2153  1129.4917  0.113796 -458.174521 -458.166728 -458.165783 -458.206638  29.569 -1549.137743 -1557.578994 -1565.875291 -1445.941378
132552  gdb_132553                  Cc1cnc(nc1F)O       3.17239    1.411600    0.982840   1.8424   67.15 -0.2519 -0.0366  0.2153  1109.5121  0.101635 -478.051809 -478.044284 -478.043340 -478.084107  27.805 -1484.405797 -1492.126668 -1499.830596 -1388.060576
132553  gdb_132554                  Cc1cnc(nc1O)F       3.22020    1.389310    0.976410   3.0389   66.68 -0.2570 -0.0341  0.2228  1108.1172  0.101732 -478.054481 -478.047025 -478.046081 -478.086622  27.701 -1486.082502 -1493.846670 -1501.550598 -1389.638761
132554  gdb_132555                  Cc1cnc(nc1F)F       3.20304    1.375710    0.968130   3.5414   62.62 -0.2755 -0.0483  0.2272  1092.5300  0.088866 -502.069663 -502.062371 -502.061427 -502.101878  26.462 -1399.049513 -1406.028041 -1413.138973 -1309.424913
132555  gdb_132556                Cc1c(ccc(n1)N)F       3.04421    1.369380    0.950820   2.1144   77.12 -0.2057 -0.0164  0.1893  1168.6116  0.124577 -442.106923 -442.098710 -442.097765 -442.139969  31.040 -1655.323561 -1664.390439 -1673.279731 -1546.332778
132556  gdb_132557                Cc1c(ncc(n1)N)F       3.09701    1.408300    0.974630   2.8626   73.48 -0.2176 -0.0405  0.1772  1132.2744  0.112818 -458.159197 -458.151154 -458.150210 -458.192033  30.027 -1539.521795 -1547.806169 -1556.103093 -1436.776609
132557  gdb_132558                Cc1c(cnc(n1)N)F       3.10773    1.402700    0.972740   1.2200   72.44 -0.2201 -0.0326  0.1875  1131.5458  0.113057 -458.163763 -458.155700 -458.154756 -458.196631  30.036 -1542.387002 -1550.658825 -1558.955749 -1439.661896
132558  gdb_132559                Cc1c(ccc(n1)F)N       3.05648    1.353330    0.944420   4.0774   76.33 -0.2085 -0.0194  0.1891  1168.4050  0.124813 -442.105813 -442.097826 -442.096881 -442.138070  30.813 -1654.627026 -1663.835721 -1672.725013 -1545.141139
132559  gdb_132560                Cc1c(ccc(n1)O)F       3.05496    1.374960    0.953770   0.0031   72.15 -0.2249 -0.0256  0.1993  1142.7841  0.112502 -461.989316 -461.981452 -461.980508 -462.022391  29.367 -1593.795049 -1602.192374 -1610.489298 -1491.560028
132560  gdb_132561                Cc1c(ccc(n1)F)O       3.06192    1.359270    0.946950   2.5412   71.59 -0.2262 -0.0266  0.1996  1145.5279  0.112188 -461.983773 -461.975922 -461.974978 -462.016084  29.716 -1590.316766 -1598.722250 -1607.019174 -1487.602328
132561  gdb_132562                Cc1c(ccc(n1)F)F       3.07746    1.338330    0.938110   1.8977   67.79 -0.2469 -0.0355  0.2114  1126.4101  0.099772 -486.007679 -486.000069 -485.999124 -486.040596  27.975 -1508.758167 -1516.426327 -1524.129627 -1413.196704
132562  gdb_132563                Cc1c(ncc(n1)F)N       3.07753    1.395880    0.966900   3.1870   73.06 -0.2192 -0.0414  0.1779  1131.8324  0.113090 -458.158195 -458.150399 -458.149455 -458.190354  29.783 -1538.893031 -1547.332400 -1555.629324 -1435.723022
132563  gdb_132564                Cc1c(ncc(n1)O)F       3.10700    1.413780    0.977500   2.2310   68.57 -0.2382 -0.0507  0.1875  1107.1278  0.100736 -478.039875 -478.032207 -478.031263 -478.072546  28.334 -1476.917105 -1484.548242 -1492.252170 -1380.805944
132564  gdb_132565                Cc1c(ncc(n1)F)O       3.10396    1.401770    0.971430   1.9467   68.53 -0.2381 -0.0502  0.1879  1108.2747  0.100824 -478.039697 -478.032132 -478.031187 -478.071956  28.275 -1476.805408 -1484.501179 -1492.204479 -1380.435714
132565  gdb_132566                Cc1c(ncc(n1)F)F       3.12856    1.376850    0.961750   0.7545   64.14 -0.2611 -0.0612  0.1998  1090.3762  0.088095 -502.057447 -502.050039 -502.049095 -502.090026  26.882 -1391.383863 -1398.289600 -1405.400532 -1301.987676
132566  gdb_132567                Cc1c(cnc(n1)F)N       3.12217    1.387750    0.967480   5.0728   71.56 -0.2249 -0.0394  0.1855  1131.8536  0.113244 -458.160173 -458.152324 -458.151380 -458.192435  29.656 -1540.134244 -1548.540355 -1556.837279 -1437.028868
132567  gdb_132568                Cc1c(cnc(n1)O)F       3.13627    1.402690    0.975030   1.2577   67.44 -0.2463 -0.0450  0.2013  1108.5728  0.101008 -478.041197 -478.033504 -478.032560 -478.074207  28.160 -1477.746672 -1485.362121 -1493.066049 -1381.848237
132568  gdb_132569                Cc1c(cnc(n1)F)O       3.12573    1.394050    0.969930   4.3083   66.90 -0.2448 -0.0473  0.1975  1109.5653  0.100570 -478.036417 -478.028674 -478.027730 -478.068785  28.605 -1474.747179 -1482.331253 -1490.035181 -1378.445883
132569  gdb_132570                Cc1c(cnc(n1)F)F       3.13931    1.372770    0.960770   2.7020   63.08 -0.2700 -0.0563  0.2137  1090.5801  0.088233 -502.059487 -502.052017 -502.051073 -502.092520  26.796 -1392.663982 -1399.530813 -1406.641745 -1303.552684
132570  gdb_132571                Cc1cc(c(cn1)N)F       3.14041    1.325040    0.938120   1.7754   77.25 -0.2113 -0.0107  0.2005  1192.7572  0.124544 -442.099524 -442.091206 -442.090262 -442.133083  31.020 -1650.680622 -1659.681611 -1668.571531 -1542.011751
132571  gdb_132572                Cc1ncc(c(n1)F)N       3.18268    1.392880    0.975560   2.7355   73.07 -0.2239 -0.0286  0.1953  1142.5631  0.112927 -458.160496 -458.152389 -458.151445 -458.193541  29.971 -1540.336930 -1548.581143 -1556.878067 -1437.722893
132572  gdb_132573                Cc1c(cc(cn1)N)F       3.09517    1.337440    0.940110   2.9195   77.72 -0.2108 -0.0150  0.1958  1187.2351  0.124496 -442.099103 -442.090870 -442.089926 -442.131908  31.104 -1650.416441 -1659.470768 -1668.360688 -1541.274428
132573  gdb_132574                Cc1c(nc(cn1)N)F       3.12810    1.410970    0.978860   2.3824   74.24 -0.2192 -0.0348  0.1844  1136.0653  0.112875 -458.161477 -458.153445 -458.152501 -458.194204  30.036 -1540.952516 -1549.243792 -1557.540716 -1438.138931
132574  gdb_132575                  Cc1cc(ncc1F)C       3.07812    1.309200    0.929050   2.1534   79.19 -0.2428 -0.0232  0.2196  1223.7663  0.135243 -426.049213 -426.040586 -426.039642 -426.083369  31.166 -1767.714188 -1777.410457 -1786.893373 -1653.042566
132575  gdb_132576                Cc1c(cnc(n1)C)F       3.07766    1.375890    0.962100   0.9311   74.93 -0.2468 -0.0396  0.2072  1174.2853  0.123193 -442.102486 -442.093913 -442.092969 -442.136978  30.339 -1652.539304 -1661.380278 -1670.270198 -1544.455899
132576  gdb_132577                Cc1cc(c(cn1)F)N       3.16772    1.319670    0.937570   3.2414   76.48 -0.2236 -0.0054  0.2182  1188.2458  0.124680 -442.101476 -442.093209 -442.092265 -442.134852  31.052 -1651.905520 -1660.938512 -1669.828432 -1543.121815
132577  gdb_132578                Cc1ncc(c(n1)N)F       3.18258    1.387160    0.972240   2.4469   72.27 -0.2328 -0.0217  0.2111  1138.2276  0.112932 -458.162408 -458.154252 -458.153307 -458.195575  30.173 -1541.536727 -1549.750192 -1558.046489 -1438.999246
132578  gdb_132579                Cc1cc(c(cn1)O)F       3.16581    1.328410    0.941190   1.8938   72.06 -0.2314 -0.0189  0.2125  1169.3795  0.112214 -461.976004 -461.967997 -461.967053 -462.009324  29.659 -1585.441649 -1593.749241 -1602.046165 -1483.360367
132579  gdb_132580                Cc1cc(c(cn1)F)O       3.20806    1.320970    0.941120   1.3002   71.58 -0.2447 -0.0149  0.2298  1166.6200  0.112477 -461.977702 -461.969778 -461.968834 -462.010858  29.446 -1586.507159 -1594.866834 -1603.163758 -1484.322966
132580  gdb_132581                Cc1cc(c(cn1)F)F       3.10699    1.317950    0.930720   1.4529   67.83 -0.2555 -0.0279  0.2276  1152.7377  0.099761 -485.994460 -485.986764 -485.985819 -486.027666  28.024 -1500.463125 -1508.077319 -1515.780620 -1405.083012
132581  gdb_132582                Cc1ncc(c(n1)F)O       3.20002    1.397180    0.978420   1.0483   67.76 -0.2467 -0.0377  0.2091  1119.7727  0.100621 -478.036400 -478.028595 -478.027651 -478.069322  28.563 -1474.736511 -1482.281680 -1489.985608 -1378.782855
132582  gdb_132583                Cc1ncc(c(n1)O)F       3.16796    1.396130    0.974890   1.2548   67.74 -0.2537 -0.0342  0.2195  1118.7263  0.100942 -478.038656 -478.030941 -478.029997 -478.071604  28.226 -1476.152172 -1483.753816 -1491.457744 -1380.214831
132583  gdb_132584                Cc1ncc(c(n1)F)F       3.14513    1.384410    0.967010   0.9973   63.53 -0.2686 -0.0474  0.2213  1103.4366  0.088150 -502.053665 -502.046162 -502.045218 -502.086505  26.937 -1389.010624 -1395.856747 -1402.967679 -1299.778217
132584  gdb_132585                Cc1c(cc(cn1)F)N       3.11010    1.319340    0.932480   3.3823   76.68 -0.2134 -0.0145  0.1989  1180.5026  0.124811 -442.098139 -442.090186 -442.089242 -442.130290  30.894 -1649.811522 -1659.041552 -1667.931472 -1540.259119
132585  gdb_132586                Cc1c(cc(cn1)O)F       3.10595    1.338300    0.940730   2.4776   72.58 -0.2286 -0.0228  0.2058  1162.8012  0.112076 -461.975541 -461.967573 -461.966629 -462.008235  29.793 -1585.151112 -1593.483177 -1601.780101 -1482.677010
132586  gdb_132587                Cc1c(cc(cn1)F)O       3.13830    1.321670    0.935460   2.1827   71.87 -0.2319 -0.0228  0.2092  1159.2929  0.112224 -461.975717 -461.967915 -461.966971 -462.007915  29.687 -1585.261554 -1593.697785 -1601.994709 -1482.476207
132587  gdb_132588                Cc1c(cc(cn1)F)F       3.11547    1.309200    0.927100   0.8042   68.02 -0.2495 -0.0334  0.2161  1142.7439  0.099768 -485.998463 -485.990902 -485.989958 -486.030893  28.032 -1502.975044 -1510.673952 -1518.377880 -1407.107984
132588  gdb_132589                Cc1c(nc(cn1)F)C       3.04670    1.374760    0.958520   2.0737   75.14 -0.2524 -0.0464  0.2060  1167.3612  0.123594 -442.101986 -442.093853 -442.092909 -442.134778  30.071 -1652.225549 -1661.342628 -1670.232548 -1543.075379
132589  gdb_132590                Cc1c(nc(cn1)F)N       3.14282    1.388320    0.969330   3.1241   73.15 -0.2221 -0.0343  0.1878  1131.7081  0.113152 -458.161024 -458.153240 -458.152296 -458.193120  29.838 -1540.668254 -1549.115153 -1557.412077 -1437.458712
132590  gdb_132591                Cc1c(nc(cn1)O)F       3.13666    1.415600    0.981310   0.4819   68.89 -0.2400 -0.0458  0.1942  1111.3108  0.100823 -478.041205 -478.033557 -478.032613 -478.073758  28.281 -1477.751692 -1485.395379 -1493.099307 -1381.566485
132591  gdb_132592                Cc1c(nc(cn1)F)O       3.18321    1.390160    0.973400   1.2495   68.50 -0.2412 -0.0448  0.1964  1110.3690  0.100923 -478.041304 -478.033760 -478.032815 -478.073544  28.187 -1477.813815 -1485.522763 -1493.226064 -1381.432198
132592  gdb_132593                Cc1c(nc(cn1)F)F       3.16205    1.378070    0.965500   1.5905   64.14 -0.2621 -0.0576  0.2045  1094.4352  0.088201 -502.058182 -502.050817 -502.049872 -502.090556  26.823 -1391.845082 -1398.777802 -1405.888106 -1302.320256
132593  gdb_132594                c1cc(c(cc1O)N)F       3.14349    1.309040    0.924970   1.1348   73.09 -0.1980  0.0058  0.2038  1161.0027  0.113199 -461.977485 -461.969754 -461.968810 -462.009269  30.732 -1586.370990 -1594.851774 -1603.148698 -1483.325854
132594  gdb_132595                c1cc(c(cc1F)N)O       3.15773    1.296860    0.920080   2.4614   72.98 -0.1933  0.0060  0.1993  1159.8006  0.113089 -461.977432 -461.969651 -461.968707 -462.009276  30.810 -1586.337732 -1594.787141 -1603.084065 -1483.330247
132595  gdb_132596                c1cc(c(cc1F)N)F       3.14928    1.280310    0.910990   1.7412   69.01 -0.2097 -0.0033  0.2064  1140.9583  0.100879 -486.001746 -485.994401 -485.993456 -486.033354  28.972 -1505.035156 -1512.869606 -1520.572906 -1408.652283
132596  gdb_132597                c1c(cnc(c1N)N)F       3.18048    1.331580    0.941470   3.0266   73.71 -0.1988 -0.0108  0.1880  1144.0667  0.114806 -458.153974 -458.146425 -458.145481 -458.185673  29.887 -1536.244316 -1544.838679 -1553.135603 -1432.785652
132597  gdb_132598                c1c(cnc(c1N)F)O       3.20910    1.345340    0.948730   4.6527   69.34 -0.2079 -0.0168  0.1911  1123.3183  0.101674 -478.031290 -478.023710 -478.022766 -478.063026  29.568 -1471.529940 -1479.216298 -1486.920226 -1374.832058
132598  gdb_132599                c1c(cnc(c1N)O)F       3.19135    1.340580    0.944770   2.3333   69.47 -0.2037 -0.0154  0.1884  1120.5167  0.102116 -478.036786 -478.029390 -478.028446 -478.068364  29.180 -1474.978730 -1482.780549 -1490.484477 -1378.181701
132599  gdb_132600                c1c(cnc(c1N)F)F       3.21532    1.317290    0.935150   3.3079   65.25 -0.2210 -0.0258  0.1953  1103.0192  0.089439 -502.055310 -502.048161 -502.047216 -502.086821  27.761 -1390.042877 -1397.111138 -1404.221442 -1299.976510
132600  gdb_132601                c1c(c(cnc1O)F)N       3.22520    1.344390    0.949430   2.2747   68.82 -0.2203 -0.0089  0.2114  1120.7113  0.102282 -478.040550 -478.033153 -478.032209 -478.072131  29.132 -1477.340674 -1485.141866 -1492.845794 -1380.545528
132601  gdb_132602                c1c(c(cnc1F)O)N       3.24207    1.330730    0.944030   4.1819   68.32 -0.2154 -0.0088  0.2066  1120.7905  0.101801 -478.036358 -478.028783 -478.027839 -478.068088  29.558 -1474.710156 -1482.399651 -1490.103579 -1378.008509
132602  gdb_132603                c1c(c(cnc1F)F)N       3.22754    1.314030    0.934340   4.1434   64.45 -0.2352 -0.0184  0.2168  1102.5939  0.089548 -502.058933 -502.051768 -502.050824 -502.090452  27.777 -1392.316342 -1399.374563 -1406.485495 -1302.254995
132603  gdb_132604                c1cc(c(cc1N)F)N       3.10487    1.311550    0.924010   2.4588   78.37 -0.1774  0.0082  0.1856  1191.5169  0.125564 -442.096962 -442.088858 -442.087914 -442.129094  31.916 -1649.072944 -1658.208220 -1667.098140 -1539.508618
132604  gdb_132605                c1cc(nc(c1N)F)N       3.14120    1.385610    0.963470   3.1843   74.75 -0.1863 -0.0091  0.1771  1138.6526  0.114277 -458.161687 -458.153867 -458.152923 -458.193613  30.616 -1541.084293 -1549.508601 -1557.805525 -1437.768074
132605  gdb_132606                c1cc(c(cc1N)N)F       3.12953    1.305860    0.923080   2.8290   77.86 -0.1860  0.0117  0.1977  1186.5164  0.125609 -442.098577 -442.090547 -442.089603 -442.130573  31.988 -1650.086371 -1659.268083 -1668.158003 -1540.436704
132606  gdb_132607                c1cc(nc(c1F)N)N       3.14307    1.379640    0.960210   2.0373   74.53 -0.1897 -0.0026  0.1871  1133.6500  0.114296 -458.163320 -458.155579 -458.154635 -458.195097  30.782 -1542.109015 -1550.582897 -1558.879821 -1438.699297
132607  gdb_132608                c1cc(c(cc1N)F)O       3.12906    1.315720    0.927150   2.1596   73.22 -0.1899  0.0020  0.1919  1167.3846  0.113229 -461.975484 -461.967707 -461.966763 -462.007353  30.658 -1585.115344 -1593.567263 -1601.864187 -1482.123547
132608  gdb_132609                c1cc(c(cc1N)O)F       3.17240    1.308000    0.926980   1.8632   72.95 -0.1967  0.0052  0.2019  1164.1125  0.113400 -461.977030 -461.969338 -461.968394 -462.008805  30.530 -1586.085473 -1594.590730 -1602.887654 -1483.034690
132609  gdb_132610                c1cc(c(cc1N)F)F       3.07738    1.304910    0.917150   3.5182   69.17 -0.2057 -0.0052  0.2005  1150.1003  0.100746 -485.995405 -485.987959 -485.987015 -486.027144  29.055 -1501.056121 -1508.827193 -1516.531121 -1404.755453
132610  gdb_132611                c1cc(nc(c1O)F)N       3.15956    1.390900    0.966560   2.0874   69.54 -0.1995 -0.0155  0.1840  1114.9331  0.101953 -478.039928 -478.032439 -478.031495 -478.071583  29.358 -1476.950363 -1484.693824 -1492.397752 -1380.201653
132611  gdb_132612                c1cc(nc(c1F)O)N       3.13413    1.387980    0.962710   3.1824   69.77 -0.2024 -0.0119  0.1905  1113.8893  0.102135 -478.041144 -478.033738 -478.032794 -478.072764  29.134 -1477.713414 -1485.508958 -1493.212886 -1380.942741
132612  gdb_132613                c1cc(nc(c1F)F)N       3.11126    1.377880    0.955630   3.8019   65.50 -0.2153 -0.0231  0.1922  1097.9791  0.089441 -502.059056 -502.051880 -502.050935 -502.090616  27.764 -1392.393525 -1399.444844 -1406.555148 -1302.357906
132613  gdb_132614                c1cc(c(cc1F)N)N       3.15131    1.290310    0.918300   2.5983   77.09 -0.1896  0.0099  0.1995  1182.5939  0.126155 -442.099165 -442.091361 -442.090417 -442.131058  31.140 -1650.455347 -1659.778875 -1668.668795 -1540.741045
132614  gdb_132615                c1cc(c(cc1O)F)N       3.11677    1.312880    0.924750   1.1594   73.25 -0.1894  0.0021  0.1914  1166.2382  0.113117 -461.975283 -461.967455 -461.966511 -462.007207  30.737 -1584.989215 -1593.409131 -1601.706055 -1482.031931
132615  gdb_132616                c1cc(c(cc1F)O)N       3.16442    1.293950    0.919310   2.0483   72.89 -0.1906  0.0050  0.1956  1162.2357  0.113184 -461.976456 -461.968695 -461.967751 -462.008295  30.689 -1585.725283 -1594.187242 -1602.484166 -1482.714661
132616  gdb_132617                c1cc(c(cc1F)F)N       3.12608    1.285360    0.911710   2.3547   68.94 -0.2047 -0.0063  0.1984  1145.5116  0.100847 -485.999996 -485.992620 -485.991676 -486.031657  28.941 -1503.937015 -1511.752012 -1519.455940 -1407.587401
132617  gdb_132618                c1cc(nc(c1N)N)F       3.18332    1.360290    0.955990   3.7148   73.46 -0.1972 -0.0083  0.1889  1132.1348  0.114861 -458.163612 -458.156061 -458.155117 -458.195337  29.838 -1542.292248 -1550.885356 -1559.182280 -1438.849899
132618  gdb_132619                c1cc(nc(c1N)F)O       3.15054    1.391210    0.966130   2.2674   69.46 -0.2003 -0.0178  0.1825  1112.8490  0.102169 -478.043626 -478.036181 -478.035237 -478.075307  29.046 -1479.270891 -1487.041963 -1494.745891 -1382.538496
132619  gdb_132620                c1cc(nc(c1N)O)F       3.20083    1.366490    0.958600   2.7788   69.16 -0.2009 -0.0147  0.1862  1111.1177  0.102236 -478.044963 -478.037577 -478.036633 -478.076570  29.004 -1480.109871 -1487.917965 -1495.621893 -1383.331040
132620  gdb_132621                c1cc(nc(c1N)F)F       3.17884    1.354410    0.950650   4.2059   64.97 -0.2166 -0.0269  0.1897  1095.5481  0.089542 -502.062744 -502.055599 -502.054655 -502.094286  27.599 -1394.707778 -1401.778550 -1408.889482 -1304.660864
132621  gdb_132622                c1c(cnc(c1F)N)N       3.12691    1.353820    0.946640   2.5236   74.90 -0.1870 -0.0115  0.1754  1152.9857  0.114074 -458.151732 -458.143857 -458.142913 -458.183714  30.758 -1534.837441 -1543.227236 -1551.524160 -1431.556362
132622  gdb_132623              c1c(nc(c(n1)N)F)N       3.15723    1.429320    0.985710   2.2149   71.76 -0.1948 -0.0313  0.1636  1102.3789  0.102433 -474.213431 -474.205803 -474.204859 -474.245220  29.696 -1424.949947 -1432.605557 -1440.309485 -1327.925133
132623  gdb_132624                c1c(c(cnc1N)N)F       3.17410    1.344250    0.946230   2.1232   74.38 -0.1892 -0.0079  0.1813  1152.0943  0.114194 -458.153981 -458.146118 -458.145174 -458.185961  30.668 -1536.248709 -1544.646034 -1552.942958 -1432.966375
132624  gdb_132625              c1c(c(nc(n1)N)F)N       3.20913    1.419370    0.985780   1.2091   70.08 -0.1992 -0.0235  0.1757  1100.9780  0.102746 -474.219879 -474.212190 -474.211246 -474.251790  29.573 -1428.996125 -1436.613457 -1444.317385 -1332.047867
132625  gdb_132626                c1c(cnc(c1N)F)N       3.19503    1.343990    0.947780   3.9215   74.02 -0.1970 -0.0100  0.1870  1147.9519  0.114186 -458.154430 -458.146610 -458.145666 -458.186317  30.743 -1536.530460 -1544.954768 -1553.251692 -1433.189768
132626  gdb_132627              c1c(nc(c(n1)F)N)N       3.20243    1.419160    0.984680   3.1780   71.12 -0.2003 -0.0258  0.1745  1097.0554  0.102441 -474.216347 -474.208734 -474.207790 -474.248070  29.869 -1426.779763 -1434.444786 -1442.148714 -1329.713534
132627  gdb_132628                c1c(cnc(c1F)O)N       3.10734    1.365490    0.949580   3.0934   69.83 -0.2017 -0.0195  0.1823  1130.5898  0.101891 -478.030678 -478.023145 -478.022201 -478.062456  29.255 -1471.145905 -1478.861755 -1486.565683 -1374.474378
132628  gdb_132629                c1c(cnc(c1O)F)N       3.23297    1.346780    0.951590   2.9544   69.06 -0.2089 -0.0178  0.1911  1125.8639  0.101969 -478.032219 -478.024732 -478.023787 -478.063895  29.284 -1472.112896 -1479.857612 -1487.560913 -1375.377364
132629  gdb_132630                c1c(cnc(c1F)F)N       3.12963    1.343600    0.940850   4.5336   65.28 -0.2190 -0.0286  0.1904  1112.2760  0.089297 -502.049389 -502.042140 -502.041196 -502.081041  27.816 -1386.327396 -1393.332906 -1400.443838 -1296.349508
132630  gdb_132631              c1c(nc(c(n1)O)F)N       3.14051    1.441570    0.988840   3.1310   66.68 -0.2097 -0.0394  0.1704  1080.2950  0.090155 -494.091207 -494.083898 -494.082954 -494.122822  28.245 -1360.524226 -1367.491458 -1374.602390 -1270.127789
132631  gdb_132632              c1c(nc(c(n1)F)O)N       3.18826    1.428380    0.987160   4.2493   66.37 -0.2140 -0.0366  0.1775  1077.7242  0.090283 -494.092499 -494.085240 -494.084296 -494.124066  28.149 -1361.334967 -1368.333575 -1375.444507 -1270.908410
132632  gdb_132633              c1c(nc(c(n1)F)F)N       3.15775    1.418070    0.979230   3.9303   62.04 -0.2277 -0.0490  0.1787  1062.1415  0.077589 -518.109540 -518.102507 -518.101562 -518.141055  26.784 -1275.468518 -1281.720390 -1288.237699 -1191.782036
132633  gdb_132634                c1c(c(cnc1F)N)N       3.22797    1.324030    0.941970   4.6066   72.39 -0.2105 -0.0059  0.2046  1143.9090  0.114908 -458.158242 -458.150665 -458.149720 -458.190003  29.827 -1538.922524 -1547.499317 -1555.795614 -1435.502766
132634  gdb_132635                c1c(c(cnc1O)N)F       3.19787    1.349040    0.949770   1.9804   69.17 -0.2035 -0.0164  0.1871  1125.5600  0.102105 -478.036714 -478.029238 -478.028294 -478.068434  29.091 -1474.933549 -1482.685168 -1490.389096 -1378.225627
132635  gdb_132636                c1c(c(cnc1F)N)O       3.23975    1.328310    0.942970   4.0262   68.45 -0.2071 -0.0124  0.1947  1123.6996  0.101943 -478.034044 -478.026532 -478.025588 -478.065753  29.290 -1473.258100 -1480.987128 -1488.691056 -1376.543275
132636  gdb_132637                c1c(c(cnc1F)N)F       3.19831    1.318750    0.934600   3.3577   64.67 -0.2200 -0.0256  0.1944  1107.3438  0.089426 -502.055383 -502.048182 -502.047238 -502.086984  27.701 -1390.088685 -1397.124316 -1404.235248 -1300.078794
132637  gdb_132638              c1c(c(nc(n1)F)N)N       3.25546    1.395460    0.979930   5.1604   68.31 -0.2185 -0.0222  0.1964  1095.2415  0.103434 -474.221315 -474.213915 -474.212970 -474.253007  28.655 -1429.897228 -1437.695910 -1445.399211 -1332.811546
132638  gdb_132639              c1c(c(nc(n1)O)F)N       3.21663    1.424860    0.988500   2.8446   64.80 -0.2171 -0.0351  0.1821  1076.7193  0.090678 -494.096989 -494.089706 -494.088762 -494.128645  27.836 -1364.152483 -1371.136030 -1378.246962 -1273.781774
132639  gdb_132640              c1c(c(nc(n1)F)O)N       3.27058    1.402860    0.982710   3.9897   64.40 -0.2192 -0.0309  0.1882  1074.3078  0.090835 -494.100913 -494.093709 -494.092765 -494.132471  27.708 -1366.614828 -1373.647949 -1380.758881 -1276.182624
132640  gdb_132641              c1c(c(nc(n1)F)F)N       3.24744    1.389460    0.973990   4.4941   60.43 -0.2339 -0.0453  0.1886  1059.0574  0.078000 -518.116253 -518.109254 -518.108310 -518.147770  26.436 -1279.680986 -1285.954194 -1292.472130 -1195.995758
132641  gdb_132642                c1cc(nc(c1F)N)O       3.15466    1.385140    0.963140   1.5004   69.60 -0.2033 -0.0116  0.1917  1107.9444  0.102218 -478.045543 -478.038170 -478.037226 -478.077100  29.142 -1480.473826 -1488.290078 -1495.994006 -1383.663620
132642  gdb_132643                c1cc(nc(c1O)N)F       3.19402    1.366730    0.957730   3.7437   69.43 -0.2002 -0.0105  0.1897  1109.5683  0.101674 -478.041220 -478.033653 -478.032708 -478.072944  29.612 -1477.761105 -1485.455620 -1493.158921 -1381.055693
132643  gdb_132644                c1cc(nc(c1F)N)F       3.17887    1.348470    0.947350   2.0717   65.36 -0.2173 -0.0207  0.1966  1091.2691  0.089450 -502.064725 -502.057583 -502.056639 -502.096222  27.798 -1395.950874 -1403.023528 -1410.134460 -1305.875722
132644  gdb_132645              c1c(nc(c(n1)F)N)O       3.21366    1.424320    0.987420   3.2898   66.25 -0.2147 -0.0355  0.1792  1072.1119  0.090293 -494.097023 -494.089771 -494.088827 -494.128532  28.252 -1364.173818 -1371.176818 -1378.287750 -1273.710866
132645  gdb_132646              c1c(nc(c(n1)O)N)F       3.21908    1.412580    0.982240   2.6929   66.16 -0.2119 -0.0338  0.1780  1072.2695  0.090301 -494.097800 -494.090552 -494.089608 -494.129304  28.257 -1364.661393 -1371.666903 -1378.777835 -1274.195303
132646  gdb_132647              c1c(nc(c(n1)F)N)F       3.23709    1.387110    0.971430   2.3484   61.92 -0.2297 -0.0453  0.1844  1055.1570  0.077642 -518.115497 -518.108486 -518.107542 -518.146948  26.830 -1279.206589 -1285.472267 -1291.990203 -1195.479946
132647  gdb_132648              c1c(c(nc(n1)O)N)F       3.24476    1.414850    0.985520   1.9949   64.62 -0.2275 -0.0232  0.2043  1072.4798  0.090775 -494.102211 -494.094916 -494.093972 -494.133814  28.037 -1367.429335 -1374.405352 -1381.516284 -1277.025368
132648  gdb_132649              c1c(c(nc(n1)F)N)O       3.27224    1.402600    0.982040   4.8572   64.30 -0.2229 -0.0233  0.1996  1072.1785  0.090169 -494.099001 -494.091502 -494.090558 -494.130767  28.539 -1365.415031 -1372.263037 -1379.373969 -1275.113348
132649  gdb_132650              c1c(c(nc(n1)F)N)F       3.25022    1.383940    0.970850   4.0039   60.35 -0.2430 -0.0340  0.2090  1054.5966  0.077924 -518.120674 -518.113567 -518.112623 -518.152260  26.757 -1282.455204 -1288.660640 -1295.178576 -1198.813274
132650  gdb_132651              c1c(c(nc(n1)N)N)F       3.21379    1.414450    0.983060   2.3580   69.53 -0.2084 -0.0124  0.1960  1095.7407  0.102817 -474.223618 -474.215958 -474.215014 -474.255394  29.838 -1431.342381 -1438.977911 -1446.681839 -1334.309410
132651  gdb_132652                c1c(c(cnc1N)O)F       3.19848    1.348480    0.949390   2.2793   69.37 -0.2025 -0.0147  0.1878  1128.4808  0.101793 -478.031174 -478.023621 -478.022677 -478.062897  29.463 -1471.457149 -1479.160450 -1486.864378 -1374.751110
132652  gdb_132653                c1c(c(cnc1N)F)O       3.24703    1.341300    0.949920   1.4914   68.86 -0.2120 -0.0095  0.2026  1124.8612  0.102199 -478.034204 -478.026782 -478.025838 -478.065818  29.151 -1473.358502 -1481.144006 -1488.847934 -1376.584064
132653  gdb_132654                c1c(c(cnc1N)F)F       3.13842    1.338680    0.939080   2.6657   65.26 -0.2194 -0.0220  0.1974  1111.2876  0.089391 -502.050954 -502.043745 -502.042800 -502.082549  27.798 -1387.309447 -1394.340058 -1401.450363 -1297.295791
132654  gdb_132655              c1c(c(nc(n1)N)F)O       3.22557    1.424970    0.988850   0.9112   65.06 -0.2138 -0.0304  0.1834  1077.7676  0.090337 -494.096715 -494.089330 -494.088385 -494.128357  28.391 -1363.980545 -1370.900087 -1378.010392 -1273.601052
132655  gdb_132656              c1c(c(nc(n1)N)O)F       3.19389    1.424510    0.985590   2.5083   65.05 -0.2208 -0.0247  0.1961  1076.4498  0.090770 -494.099873 -494.092628 -494.091684 -494.131438  27.968 -1365.962219 -1372.969612 -1380.080544 -1275.534407
132656  gdb_132657              c1c(c(nc(n1)N)F)F       3.16978    1.413180    0.977760   2.2156   60.96 -0.2318 -0.0378  0.1940  1060.6704  0.077909 -518.115786 -518.108701 -518.107757 -518.147354  26.764 -1279.387940 -1285.607181 -1292.125117 -1195.734715
132657  gdb_132658                c1c(cnc(c1F)N)O       3.13740    1.355120    0.947160   2.1434   69.90 -0.1988 -0.0180  0.1808  1128.3210  0.101539 -478.028852 -478.021218 -478.020273 -478.060660  29.651 -1470.000073 -1477.652546 -1485.355846 -1373.347372
132658  gdb_132659                c1c(cnc(c1O)N)F       3.19414    1.335440    0.942430   2.9342   69.55 -0.2001 -0.0142  0.1858  1123.7971  0.101711 -478.030490 -478.022962 -478.022018 -478.062178  29.522 -1471.027933 -1478.746921 -1486.450849 -1374.299931
132659  gdb_132660                c1c(cnc(c1F)N)F       3.14676    1.326440    0.933780   1.6668   65.46 -0.2151 -0.0265  0.1886  1107.5823  0.089354 -502.053196 -502.046030 -502.045086 -502.084729  27.812 -1388.716323 -1395.773916 -1402.884848 -1298.663761
132660  gdb_132661              c1c(nc(c(n1)N)N)F       3.20183    1.403640    0.978820   3.1988   70.43 -0.2074 -0.0312  0.1762  1095.7343  0.103134 -474.215721 -474.208379 -474.207435 -474.247293  28.812 -1426.386943 -1434.222020 -1441.925948 -1329.225959
132661  gdb_132662              c1c(nc(c(n1)N)F)O       3.16638    1.434880    0.988250   1.2635   66.52 -0.2094 -0.0403  0.1691  1077.1392  0.090246 -494.094062 -494.086791 -494.085847 -494.125618  28.189 -1362.315764 -1369.306842 -1376.417774 -1271.882304
132662  gdb_132663              c1c(nc(c(n1)N)O)F       3.22058    1.410120    0.981430   2.3836   66.10 -0.2109 -0.0361  0.1748  1074.7931  0.090403 -494.096076 -494.088878 -494.087934 -494.127562  28.063 -1363.579567 -1370.616453 -1377.727385 -1273.102182
132663  gdb_132664              c1c(nc(c(n1)N)F)F       3.19222    1.397250    0.972510   2.8089   61.86 -0.2270 -0.0495  0.1774  1059.6262  0.077689 -518.112922 -518.105945 -518.105001 -518.144364  26.694 -1277.590754 -1283.877766 -1290.395702 -1193.858463
132664  gdb_132665                c1cc(c(cc1O)F)O       3.14084    1.317010    0.927920   1.6508   68.32 -0.2045 -0.0046  0.1999  1142.3323  0.100783 -481.853416 -481.845914 -481.844970 -481.885092  29.431 -1520.787514 -1528.523445 -1536.227373 -1424.412172
132665  gdb_132666                c1cc(c(cc1O)O)F       3.18477    1.309510    0.927960   0.6750   68.15 -0.2116 -0.0018  0.2098  1139.1226  0.101008 -481.855155 -481.847750 -481.846805 -481.886749  29.216 -1521.878752 -1529.675552 -1537.378852 -1425.451954
132666  gdb_132667                c1cc(c(cc1O)F)F       3.09010    1.306010    0.918020   2.0461   64.38 -0.2233 -0.0126  0.2108  1125.1865  0.088333 -505.872938 -505.865772 -505.864828 -505.904501  27.749 -1436.477915 -1443.536136 -1450.647068 -1346.804369
132667  gdb_132668                c1cc(c(cc1F)O)O       3.20895    1.298390    0.924370   3.2661   67.98 -0.2096 -0.0011  0.2085  1137.0610  0.100609 -481.856407 -481.848810 -481.847866 -481.888271  29.488 -1522.664394 -1530.340711 -1538.044639 -1426.407023
132668  gdb_132669                c1cc(c(cc1F)F)O       3.14940    1.289460    0.914880   0.6859   64.11 -0.2232 -0.0137  0.2094  1121.7106  0.088519 -505.877768 -505.870709 -505.869765 -505.909215  27.572 -1439.508784 -1446.634148 -1453.745080 -1349.762446
132669  gdb_132670                c1cc(c(cc1F)O)F       3.19161    1.282150    0.914690   1.3146   64.09 -0.2288 -0.0114  0.2175  1118.9355  0.088642 -505.878995 -505.871983 -505.871039 -505.910404  27.458 -1440.278737 -1447.433595 -1454.544527 -1350.508555
132670  gdb_132671                c1cc(c(cc1F)F)F       3.09989    1.278090    0.904970   1.1978   60.28 -0.2445 -0.0223  0.2222  1104.8780  0.075979 -529.896370 -529.889603 -529.888659 -529.927744  25.975 -1354.621876 -1361.041921 -1367.559857 -1271.602435
132671  gdb_132672                c1cc(nc(c1O)F)O       3.16814    1.396360    0.969190   0.3673   64.49 -0.2165 -0.0249  0.1917  1089.4792  0.089852 -497.921324 -497.914211 -497.913267 -497.952753  27.720 -1414.796224 -1421.887076 -1428.998008 -1324.643261
132672  gdb_132673                c1cc(nc(c1F)O)O       3.14671    1.393040    0.965580   1.4485   64.86 -0.2187 -0.0213  0.1974  1088.4578  0.090037 -497.922292 -497.915251 -497.914307 -497.953698  27.496 -1415.403653 -1422.539685 -1429.650617 -1325.236257
132673  gdb_132674                c1cc(nc(c1F)F)O       3.12174    1.382830    0.958320   1.7878   60.58 -0.2355 -0.0335  0.2021  1072.7202  0.077398 -521.939938 -521.933149 -521.932205 -521.971273  26.037 -1329.916847 -1336.322459 -1342.840395 -1246.477603
132674  gdb_132675                c1cc(nc(c1O)O)F       3.22409    1.371030    0.961960   1.2663   64.24 -0.2184 -0.0221  0.1963  1087.4341  0.089805 -497.923390 -497.916269 -497.915324 -497.954824  27.755 -1416.092658 -1423.178489 -1430.288794 -1325.942832
132675  gdb_132676                c1cc(nc(c1O)F)F       3.19467    1.359520    0.953670   2.3566   60.10 -0.2366 -0.0351  0.2015  1072.3373  0.077257 -521.939914 -521.933096 -521.932152 -521.971237  26.183 -1329.901787 -1336.289201 -1342.807137 -1246.455012
132676  gdb_132677                c1cc(nc(c1F)O)F       3.17131    1.356310    0.950010   0.9404   60.61 -0.2370 -0.0316  0.2055  1071.5932  0.077395 -521.941197 -521.934431 -521.933487 -521.972517  26.001 -1330.706881 -1337.126925 -1343.644861 -1247.258224
132677  gdb_132678                c1cc(nc(c1F)F)F       3.14944    1.345780    0.942880   2.9602   56.28 -0.2577 -0.0445  0.2132  1055.8218  0.064725 -545.957395 -545.950868 -545.949923 -545.988652  24.583 -1244.311441 -1249.992908 -1255.917220 -1167.595956
132678  gdb_132679                c1c(cnc(c1F)O)O       3.11916    1.366690    0.950310   1.9283   65.05 -0.2163 -0.0266  0.1898  1106.0443  0.089385 -497.907516 -497.900228 -497.899284 -497.939134  28.076 -1406.131580 -1413.112617 -1420.223549 -1316.097216
132679  gdb_132680                c1c(cnc(c1O)F)O       3.24522    1.348290    0.952540   2.8680   64.37 -0.2240 -0.0254  0.1986  1101.4061  0.089514 -497.908938 -497.901716 -497.900771 -497.940454  28.002 -1407.023898 -1414.046351 -1421.156655 -1316.925528
132680  gdb_132681                c1c(cnc(c1F)F)O       3.14156    1.344600    0.941590   3.8510   60.59 -0.2373 -0.0366  0.2006  1087.9841  0.076844 -521.925487 -521.918501 -521.917557 -521.956983  26.530 -1320.848714 -1327.130707 -1333.648643 -1237.510499
132681  gdb_132682                c1c(cnc(c1O)O)F       3.23355    1.342750    0.948770   1.5620   64.40 -0.2214 -0.0242  0.1972  1098.3551  0.089745 -497.914780 -497.907657 -497.906713 -497.946211  27.788 -1410.689805 -1417.774382 -1424.885314 -1320.538097
132682  gdb_132683                c1c(cnc(c1F)O)F       3.12856    1.337370    0.936880   0.5624   60.77 -0.2358 -0.0360  0.1998  1085.6301  0.077214 -521.931050 -521.924231 -521.923287 -521.962411  26.158 -1324.339547 -1330.726333 -1337.244269 -1240.916618
132683  gdb_132684                c1c(cnc(c1F)F)F       3.15117    1.315460    0.928050   1.9207   56.44 -0.2591 -0.0471  0.2121  1067.8615  0.064585 -545.948105 -545.941540 -545.940596 -545.979394  24.701 -1238.481883 -1244.139504 -1250.064444 -1161.786478
132684  gdb_132685              c1c(nc(c(n1)O)F)O       3.15004    1.447210    0.991630   1.1039   61.67 -0.2276 -0.0494  0.1782  1055.2327  0.078030 -513.971415 -513.964479 -513.963535 -514.002798  26.620 -1297.624606 -1303.937347 -1310.455283 -1213.820152
132685  gdb_132686              c1c(nc(c(n1)F)O)O       3.20018    1.433260    0.989910   3.4263   61.51 -0.2316 -0.0469  0.1847  1052.9990  0.078148 -513.972027 -513.965138 -513.964193 -514.003376  26.499 -1298.008642 -1304.350875 -1310.868184 -1214.182852
132686  gdb_132687              c1c(nc(c(n1)F)F)O       3.16863    1.422760    0.981880   2.1550   57.17 -0.2494 -0.0603  0.1891  1037.5454  0.065525 -537.988720 -537.982083 -537.981139 -538.020002  25.027 -1211.923819 -1217.535632 -1223.460572 -1134.828691
132687  gdb_132688              c1c(nc(c(n1)O)O)F       3.20209    1.420930    0.984190   0.6025   61.55 -0.2295 -0.0457  0.1839  1053.6271  0.078213 -513.972690 -513.965838 -513.964894 -514.004016  26.404 -1298.424680 -1304.790131 -1311.308067 -1214.584458
132688  gdb_132689              c1c(nc(c(n1)O)F)F       3.17618    1.408810    0.975930   2.4942   57.17 -0.2487 -0.0599  0.1888  1037.9836  0.065524 -537.989197 -537.982572 -537.981628 -538.020472  25.012 -1212.223141 -1217.842484 -1223.767424 -1135.123620
132689  gdb_132690              c1c(nc(c(n1)F)O)F       3.22409    1.395800    0.974090   1.4614   57.17 -0.2511 -0.0578  0.1933  1035.9349  0.065593 -537.990144 -537.983541 -537.982596 -538.021404  24.951 -1212.817392 -1218.450541 -1224.374853 -1135.708459
132690  gdb_132691              c1c(nc(c(n1)F)F)F       3.19394    1.385050    0.966100   1.1146   52.83 -0.2727 -0.0722  0.2005  1020.5789  0.052933 -562.005307 -561.998945 -561.998001 -562.036507  23.521 -1125.772481 -1130.668307 -1136.000250 -1055.398602
132691  gdb_132692                c1c(c(cnc1O)O)F       3.22171    1.353380    0.953030   0.8490   64.38 -0.2203 -0.0239  0.1963  1102.1634  0.089724 -497.913609 -497.906447 -497.905503 -497.945088  27.801 -1409.954992 -1417.015096 -1424.126028 -1319.833405
132692  gdb_132693                c1c(c(cnc1F)O)O       3.29120    1.332220    0.948340   3.8499   63.50 -0.2326 -0.0188  0.2138  1098.6386  0.089437 -497.913379 -497.906047 -497.905103 -497.945083  28.018 -1409.810665 -1416.764092 -1423.875024 -1319.830267
132693  gdb_132694                c1c(c(cnc1F)O)F       3.22109    1.322820    0.937720   2.8232   59.97 -0.2408 -0.0340  0.2068  1084.2016  0.077063 -521.931540 -521.924647 -521.923703 -521.962933  26.346 -1324.647026 -1330.987377 -1337.505313 -1241.244177
132694  gdb_132695                c1c(c(cnc1O)F)O       3.26832    1.346200    0.953470   0.9771   64.03 -0.2336 -0.0192  0.2144  1098.9407  0.090138 -497.916359 -497.909325 -497.908381 -497.947747  27.440 -1411.680642 -1418.821067 -1425.931999 -1321.501951
132695  gdb_132696                c1c(c(cnc1O)F)F       3.16070    1.343320    0.942680   0.9985   60.40 -0.2416 -0.0322  0.2094  1085.3243  0.077366 -521.932607 -521.925793 -521.924849 -521.963970  26.060 -1325.316578 -1331.706502 -1338.224438 -1241.894904
132696  gdb_132697                c1c(c(cnc1F)F)O       3.26857    1.315640    0.938060   2.7462   59.71 -0.2559 -0.0295  0.2263  1081.1559  0.077410 -521.934169 -521.927379 -521.926435 -521.965487  26.046 -1326.296747 -1332.701732 -1339.219668 -1242.846835
132697  gdb_132698                c1c(c(cnc1F)F)F       3.16368    1.312160    0.927480   1.0718   56.10 -0.2655 -0.0430  0.2225  1067.5189  0.064650 -545.949681 -545.943112 -545.942167 -545.980975  24.661 -1239.470837 -1245.125948 -1251.050261 -1162.778570
132698  gdb_132699              c1c(c(nc(n1)O)F)O       3.26046    1.425110    0.991660   1.7438   59.99 -0.2365 -0.0429  0.1936  1054.3708  0.078399 -513.973984 -513.967045 -513.966100 -514.005375  26.455 -1299.236677 -1305.547535 -1312.064843 -1215.437242
132699  gdb_132700              c1c(c(nc(n1)F)O)O       3.29260    1.407400    0.985960   3.4248   59.61 -0.2402 -0.0393  0.2009  1051.2750  0.078365 -513.977601 -513.970651 -513.969707 -514.008992  26.485 -1301.506377 -1307.810332 -1314.328268 -1217.706942
132700  gdb_132701              c1c(c(nc(n1)O)O)F       3.20675    1.428560    0.988290   2.4276   60.07 -0.2441 -0.0375  0.2066  1052.7001  0.078749 -513.975954 -513.969126 -513.968182 -514.007290  26.107 -1300.472869 -1306.853381 -1313.371317 -1216.638922
132701  gdb_132702              c1c(c(nc(n1)O)F)F       3.20425    1.412460    0.980320   2.3387   56.04 -0.2597 -0.0517  0.2079  1037.8741  0.066048 -537.991833 -537.985244 -537.984300 -538.023109  24.703 -1213.877255 -1219.519188 -1225.444128 -1136.778362
132702  gdb_132703              c1c(c(nc(n1)F)O)F       3.23322    1.393190    0.973650   1.6367   55.94 -0.2645 -0.0488  0.2157  1035.4657  0.066062 -537.995041 -537.988470 -537.987526 -538.026296  24.660 -1215.890304 -1221.543532 -1227.468472 -1138.778233
132703  gdb_132704              c1c(c(nc(n1)F)F)F       3.20939    1.381270    0.965670   1.9358   51.83 -0.2837 -0.0642  0.2194  1020.1685  0.053264 -562.008586 -562.002224 -562.001280 -562.039798  23.357 -1127.830083 -1132.725909 -1138.057853 -1057.463734
132704  gdb_132705                 c1cc(ccc1C=O)F       5.12292    0.977220    0.820680   2.3042   75.11 -0.2575 -0.0628  0.1947  1261.4117  0.101543 -444.734680 -444.727603 -444.726659 -444.766470  26.751 -1582.955458 -1590.958708 -1598.662636 -1486.907676
132705  gdb_132706                 c1cc(ncc1F)C=O       5.26004    0.999720    0.840060   4.2053   70.89 -0.2570 -0.0746  0.1824  1224.9971  0.089516 -460.772581 -460.765570 -460.764625 -460.804477  25.856 -1458.134506 -1465.289991 -1472.400295 -1368.530613
132706  gdb_132707               c1c(ncc(n1)F)C=O       5.50542    1.019300    0.860060   1.9942   66.58 -0.2651 -0.0908  0.1743  1186.7895  0.077783 -476.822687 -476.815807 -476.814863 -476.854559  24.820 -1340.972300 -1347.320809 -1353.838745 -1257.730721
132707  gdb_132708               c1c(cnc(n1)C=O)F       5.46889    1.022320    0.861310   3.6035   65.86 -0.2641 -0.0845  0.1796  1186.0415  0.077684 -476.819461 -476.812538 -476.811594 -476.851370  24.958 -1338.947956 -1345.269482 -1351.787418 -1255.729595
132708  gdb_132709                 c1cc(ncc1C=O)F       5.20971    1.008010    0.844590   3.4893   70.24 -0.2646 -0.0742  0.1904  1218.5223  0.089964 -460.786803 -460.779851 -460.778907 -460.818597  25.634 -1467.058939 -1474.251447 -1481.362379 -1377.391040
132709  gdb_132710               c1c(cnc(n1)F)C=O       5.45983    1.027480    0.864740   1.8546   65.21 -0.2772 -0.0868  0.1904  1180.4292  0.078353 -476.837798 -476.830969 -476.830025 -476.869595  24.536 -1350.454589 -1356.835100 -1363.353036 -1267.165947
132710  gdb_132711               c1c(ncc(n1)F)C=O       5.50542    1.019300    0.860060   1.9942   66.58 -0.2651 -0.0908  0.1743  1186.7883  0.077784 -476.822687 -476.815807 -476.814863 -476.854559  24.820 -1340.972300 -1347.320809 -1353.838745 -1257.730721
132711  gdb_132712                 C#Cc1ccc(cc1)F       5.68613    0.968170    0.827310   0.5638   82.36 -0.2307 -0.0287  0.2020  1266.7830  0.100952 -407.554118 -407.546826 -407.545882 -407.585870  28.363 -1606.327031 -1614.195994 -1621.899922 -1510.511427
132712  gdb_132713                 c1cc(ccc1C#N)F       5.66049    0.972770    0.830110   3.3895   75.38 -0.2638 -0.0515  0.2124  1235.0934  0.090901 -423.659642 -423.652763 -423.651819 -423.691183  26.074 -1523.940119 -1531.179063 -1538.289995 -1434.369485
132713  gdb_132714                 C#Cc1ccc(cn1)F       5.85506    0.994840    0.850350   1.9079   78.35 -0.2432 -0.0456  0.1977  1225.0001  0.089223 -423.596722 -423.589596 -423.588652 -423.628400  27.230 -1484.457253 -1491.541202 -1498.652134 -1394.972587
132714  gdb_132715                 c1cc(ncc1F)C#N       5.83358    0.999080    0.853000   4.6030   71.30 -0.2779 -0.0687  0.2092  1194.5742  0.078995 -439.700463 -439.693718 -439.692774 -439.731942  25.081 -1400.951493 -1407.385343 -1413.903279 -1317.719327
132715  gdb_132716                 C#Cc1cnc(cn1)F       6.05993    1.019590    0.872750   1.1648   74.40 -0.2560 -0.0676  0.1884  1185.0060  0.077478 -439.648007 -439.641033 -439.640089 -439.679651  26.143 -1368.034881 -1374.325031 -1380.842967 -1284.906254
132716  gdb_132717               c1c(ncc(n1)F)C#N       6.03786    1.023620    0.875240   2.9366   67.39 -0.2927 -0.0907  0.2020  1155.4125  0.067165 -455.749659 -455.743049 -455.742105 -455.781111  24.056 -1283.218254 -1288.847638 -1294.772578 -1206.346519
132717  gdb_132718                 C#Cc1ncc(cn1)F       6.05825    1.021100    0.873820   0.8446   73.87 -0.2592 -0.0569  0.2023  1184.3566  0.077337 -439.641879 -439.634868 -439.633924 -439.673530  26.257 -1364.189506 -1370.456438 -1376.974374 -1281.065271
132718  gdb_132719               c1c(cnc(n1)C#N)F       6.04240    1.024930    0.876290   5.0032   66.85 -0.2881 -0.0804  0.2077  1155.1585  0.067029 -455.743598 -455.736961 -455.736017 -455.775035  24.179 -1279.414922 -1285.027363 -1290.952303 -1202.533775
132719  gdb_132720                 C#Cc1ccc(nc1)F       5.87789    0.993770    0.850050   2.5918   77.74 -0.2444 -0.0420  0.2024  1224.9037  0.089518 -423.608376 -423.601268 -423.600324 -423.640054  27.120 -1491.770243 -1498.865487 -1505.976419 -1402.285577
132720  gdb_132721                 c1cc(ncc1C#N)F       5.85082    0.998290    0.852790   2.9162   70.88 -0.2795 -0.0651  0.2144  1193.9896  0.079350 -439.712111 -439.705392 -439.704448 -439.743595  24.911 -1408.260718 -1414.710883 -1421.228819 -1325.031689
132721  gdb_132722                 C#Cc1cnc(nc1)F       6.10213    1.017560    0.872130   3.1747   72.92 -0.2602 -0.0603  0.1999  1185.3633  0.077925 -439.660420 -439.653459 -439.652515 -439.692076  25.965 -1375.824150 -1382.122458 -1388.640394 -1292.703053
132722  gdb_132723               c1c(cnc(n1)F)C#N       6.07209    1.021960    0.874740   0.8343   66.21 -0.2944 -0.0818  0.2126  1155.2158  0.067678 -455.762223 -455.755636 -455.754692 -455.793697  23.814 -1291.102278 -1296.746093 -1302.671033 -1214.244348
132723  gdb_132724                 C#Cc1cnc(cn1)F       6.05993    1.019590    0.872750   1.1648   74.40 -0.2560 -0.0676  0.1884  1185.0060  0.077478 -439.648007 -439.641033 -439.640089 -439.679651  26.143 -1368.034881 -1374.325031 -1380.842967 -1284.906254
132724  gdb_132725               c1c(ncc(n1)F)C#N       6.03786    1.023620    0.875240   2.9366   67.39 -0.2927 -0.0907  0.2020  1155.4125  0.067165 -455.749659 -455.743049 -455.742105 -455.781111  24.056 -1283.218254 -1288.847638 -1294.772578 -1206.346519
132725  gdb_132726                  Cc1cccc(c1C)F       2.24478    1.740970    0.992520   1.3526   82.55 -0.2337 -0.0027  0.2310  1162.6274  0.147230 -409.998811 -409.990365 -409.989420 -410.031734  32.071 -1884.690651 -1895.389679 -1905.464964 -1762.867936
132726  gdb_132727                  Cc1c(nccc1F)C       2.31524    1.755790    1.011010   1.0592   78.30 -0.2506 -0.0122  0.2384  1129.2595  0.135600 -426.050296 -426.041966 -426.041022 -426.083266  30.990 -1768.393781 -1778.276420 -1787.759336 -1652.977933
132727  gdb_132728                  Cc1cncc(c1C)F       2.26660    1.764880    1.004570   2.6944   78.16 -0.2475 -0.0242  0.2233  1134.8569  0.135740 -426.046082 -426.037763 -426.036818 -426.078991  30.929 -1765.749458 -1775.638999 -1785.121288 -1650.295332
132728  gdb_132729                  Cc1ccnc(c1C)F       2.31817    1.765130    1.014650   3.4685   77.91 -0.2465 -0.0234  0.2231  1127.8475  0.135806 -426.055613 -426.047297 -426.046353 -426.088634  30.841 -1771.730246 -1781.621670 -1791.104586 -1656.346401
132729  gdb_132730                  Cc1c(ncnc1F)C       2.38425    1.784880    1.033780   2.7940   73.36 -0.2607 -0.0339  0.2268  1095.1642  0.124081 -442.110148 -442.101911 -442.100967 -442.143282  29.854 -1657.347278 -1666.399095 -1675.289015 -1548.411715
132730  gdb_132731                  Cc1cccc(c1N)F       2.29667    1.760080    1.003700   1.6744   79.99 -0.2018  0.0086  0.2104  1130.7937  0.136660 -426.049368 -426.041268 -426.040324 -426.081544  31.822 -1767.811452 -1777.838419 -1787.321335 -1651.897362
132731  gdb_132732                Cc1c(c(ccn1)F)N       2.37360    1.771970    1.022050   2.0875   76.09 -0.2140 -0.0068  0.2071  1097.9913  0.124982 -442.100083 -442.092115 -442.091171 -442.132244  30.768 -1651.031400 -1660.252017 -1669.141937 -1541.485271
132732  gdb_132733                  Cc1cncc(c1N)F       2.32582    1.781440    1.015920   3.6417   75.48 -0.2255 -0.0052  0.2203  1102.8441  0.125296 -442.099228 -442.091279 -442.090334 -442.131331  30.696 -1650.494880 -1659.727420 -1668.616712 -1540.912355
132733  gdb_132734                  Cc1ccnc(c1N)F       2.37422    1.784120    1.026180   3.7314   75.64 -0.2129 -0.0127  0.2002  1096.2378  0.125246 -442.106341 -442.098405 -442.097461 -442.138503  30.598 -1654.958351 -1664.199049 -1673.088969 -1545.412850
132734  gdb_132735                Cc1c(c(ncn1)F)N       2.44743    1.800720    1.045180   3.5247   71.44 -0.2271 -0.0257  0.2014  1064.0438  0.113477 -458.160002 -458.152164 -458.151220 -458.192193  29.644 -1540.026940 -1548.439953 -1556.736877 -1436.877011
132735  gdb_132736                  Cc1c(cccc1F)N       2.26648    1.772920    1.001910   2.4349   79.94 -0.2037  0.0089  0.2126  1127.6350  0.136652 -426.050522 -426.042400 -426.041456 -426.082746  31.889 -1768.535598 -1778.548759 -1788.031675 -1652.651628
132736  gdb_132737                  Cc1c(ccnc1F)N       2.33919    1.801680    1.024950   4.6924   75.17 -0.2290 -0.0047  0.2244  1092.1665  0.125341 -442.110394 -442.102432 -442.101488 -442.142591  30.692 -1657.501645 -1666.726027 -1675.615947 -1547.978107
132737  gdb_132738                  Cc1c(cncc1F)N       2.28706    1.799040    1.014270   3.5837   75.78 -0.2160 -0.0147  0.2013  1099.9238  0.125078 -442.097049 -442.089042 -442.088098 -442.129283  30.756 -1649.127537 -1658.323682 -1667.213602 -1539.627217
132738  gdb_132739                  Cc1c(ncnc1F)N       2.40975    1.824510    1.045580   4.0498   70.79 -0.2385 -0.0148  0.2237  1058.8235  0.113872 -458.172008 -458.164154 -458.163210 -458.204229  29.590 -1547.560813 -1555.963786 -1564.260710 -1444.429709
132739  gdb_132740                  Cc1cccc(c1F)N       2.27005    1.806080    1.013100   1.2936   80.51 -0.2014  0.0081  0.2095  1131.6247  0.136406 -426.050345 -426.041988 -426.041044 -426.083167  32.051 -1768.424528 -1778.290225 -1787.773141 -1652.915809
132740  gdb_132741                  Cc1cncc(c1F)N       2.29644    1.826130    1.024630   2.2345   76.34 -0.2150 -0.0098  0.2053  1104.3514  0.124960 -442.098508 -442.090311 -442.089366 -442.131176  30.879 -1650.043073 -1659.119991 -1668.009283 -1540.815092
132741  gdb_132742                  Cc1ccnc(c1F)N       2.35066    1.817370    1.032220   1.3688   76.51 -0.2107 -0.0107  0.2000  1098.7760  0.124925 -442.106920 -442.098704 -442.097760 -442.139999  30.906 -1655.321679 -1664.386674 -1673.276594 -1546.351603
132742  gdb_132743                Cc1c(c(ncn1)N)F       2.41870    1.833590    1.050130   2.4857   72.05 -0.2338 -0.0192  0.2146  1067.4262  0.113216 -458.162780 -458.154613 -458.153669 -458.196023  30.060 -1541.770160 -1549.976723 -1558.273647 -1439.280370
132743  gdb_132744                  Cc1cccc(c1O)F       2.31413    1.772200    1.009840   0.3678   75.40 -0.2198  0.0021  0.2220  1109.7144  0.124175 -445.928044 -445.920089 -445.919145 -445.960370  30.599 -1703.950489 -1713.179891 -1722.069811 -1594.868089
132744  gdb_132745                  Cc1cccc(c1F)O       2.27899    1.811970    1.015730   0.9813   75.51 -0.2209  0.0008  0.2217  1109.9218  0.124129 -445.928374 -445.920323 -445.919378 -445.961031  30.634 -1704.157567 -1713.326728 -1722.216021 -1595.282873
132745  gdb_132746                  Cc1cccc(c1F)F       2.28776    1.769760    1.004010   2.1037   71.64 -0.2414 -0.0077  0.2337  1095.3879  0.111574 -469.947008 -469.939251 -469.938307 -469.979498  29.090 -1619.290740 -1627.755836 -1636.052760 -1517.083956
132746  gdb_132747                Cc1c(c(ccn1)F)O       2.39179    1.782840    1.027910   1.7415   71.61 -0.2332 -0.0143  0.2190  1077.5082  0.112422 -461.977230 -461.969388 -461.968443 -462.009596  29.562 -1586.210975 -1594.622106 -1602.918402 -1483.531050
132747  gdb_132748                Cc1c(c(ccn1)O)F       2.35257    1.824840    1.034250   1.4442   71.40 -0.2474 -0.0110  0.2364  1077.5671  0.112540 -461.979182 -461.971266 -461.970321 -462.012090  29.435 -1587.435873 -1595.800568 -1604.096864 -1485.096057
132748  gdb_132749                Cc1c(c(ccn1)F)F       2.36178    1.780550    1.021590   0.6094   67.73 -0.2573 -0.0234  0.2339  1063.3909  0.099875 -485.995924 -485.988280 -485.987336 -486.028582  27.998 -1501.381798 -1509.028623 -1516.732551 -1405.657811
132749  gdb_132750                  Cc1cncc(c1O)F       2.34239    1.792630    1.021870   1.9758   71.04 -0.2492 -0.0141  0.2351  1082.2914  0.112883 -461.976125 -461.968353 -461.967408 -462.008369  29.277 -1585.517578 -1593.972634 -1602.268930 -1482.761096
132750  gdb_132751                  Cc1cncc(c1F)O       2.30495    1.831450    1.027030   2.5279   71.42 -0.2363 -0.0182  0.2181  1083.1485  0.112621 -461.974925 -461.967020 -461.966075 -462.007441  29.493 -1584.764567 -1593.136164 -1601.432461 -1482.178768
132751  gdb_132752                  Cc1cncc(c1F)F       2.31303    1.788960    1.015080   1.6666   67.47 -0.2605 -0.0273  0.2332  1068.5803  0.100162 -485.993212 -485.985616 -485.984671 -486.025611  27.874 -1499.679994 -1507.356939 -1515.060240 -1403.793481
132752  gdb_132753                  Cc1ccnc(c1O)F       2.39386    1.794670    1.032210   2.1870   71.02 -0.2326 -0.0203  0.2123  1075.5216  0.112799 -461.984584 -461.976802 -461.975858 -462.016926  29.320 -1590.825676 -1599.274457 -1607.571381 -1488.130691
132753  gdb_132754                  Cc1ccnc(c1F)O       2.37498    1.814630    1.035220   1.7645   71.76 -0.2314 -0.0201  0.2112  1078.7330  0.112822 -461.985095 -461.977250 -461.976306 -462.017831  29.226 -1591.146333 -1599.555582 -1607.852506 -1488.698587
132754  gdb_132755                  Cc1ccnc(c1F)F       2.36648    1.790760    1.025820   3.4494   67.25 -0.2538 -0.0307  0.2231  1061.4946  0.100165 -486.002294 -485.994697 -485.993752 -486.034900  27.821 -1505.379031 -1513.055348 -1520.758649 -1409.622412
132755  gdb_132756                Cc1c(c(ncn1)F)O       2.46781    1.809600    1.050780   1.9606   66.92 -0.2492 -0.0339  0.2154  1044.0039  0.100954 -478.036627 -478.028924 -478.027980 -478.069077  28.378 -1474.878956 -1482.488130 -1490.192058 -1378.629115
132756  gdb_132757                Cc1c(c(ncn1)O)F       2.44024    1.834970    1.054190   0.3668   67.41 -0.2553 -0.0314  0.2239  1046.9295  0.101098 -478.039063 -478.031266 -478.030322 -478.073003  28.141 -1476.407568 -1483.957756 -1491.661684 -1381.092716
132757  gdb_132758                Cc1c(c(ncn1)F)F       2.43627    1.805960    1.043820   1.8199   63.04 -0.2717 -0.0440  0.2278  1030.1666  0.088365 -502.054087 -502.046547 -502.045602 -502.087242  26.824 -1389.275433 -1396.098338 -1403.208643 -1300.240691
132758  gdb_132759                  Cc1c(cccc1F)O       2.27507    1.776960    1.003970   1.0482   75.19 -0.2216  0.0011  0.2227  1106.1670  0.124042 -445.928568 -445.920577 -445.919633 -445.960882  30.731 -1704.279303 -1713.486116 -1722.376036 -1595.189374
132759  gdb_132760                  Cc1c(cccc1F)F       2.27657    1.746810    0.994470   0.7636   71.40 -0.2437 -0.0083  0.2354  1088.9165  0.111582 -469.953164 -469.945372 -469.944428 -469.986224  29.043 -1623.153685 -1631.596819 -1639.893743 -1521.304582
132760  gdb_132761                  Cc1c(ccnc1N)F       2.34185    1.790550    1.022000   1.7632   75.85 -0.2160 -0.0051  0.2109  1093.5082  0.125338 -442.109053 -442.101129 -442.100185 -442.141202  30.626 -1656.660156 -1665.908383 -1674.798303 -1547.106497
132761  gdb_132762                  Cc1c(ccnc1F)O       2.34626    1.806320    1.027160   3.1813   70.57 -0.2517 -0.0146  0.2371  1071.0963  0.112852 -461.986929 -461.979152 -461.978208 -462.019267  29.285 -1592.297185 -1600.749104 -1609.046028 -1489.599689
132762  gdb_132763                  Cc1c(ccnc1O)F       2.35443    1.800470    1.026710   0.2604   71.26 -0.2364 -0.0144  0.2220  1071.4919  0.113104 -461.991696 -461.983965 -461.983021 -462.024147  29.046 -1595.288520 -1603.769304 -1612.066228 -1492.661933
132763  gdb_132764                  Cc1c(ccnc1F)F       2.34843    1.773460    1.016760   1.8620   66.98 -0.2595 -0.0249  0.2345  1054.2895  0.100309 -486.009306 -486.001716 -486.000772 -486.042213  27.723 -1509.779124 -1517.459834 -1525.163762 -1414.211386
132764  gdb_132765                  Cc1c(cncc1F)O       2.29465    1.803280    1.016180   3.3506   71.09 -0.2343 -0.0229  0.2113  1078.9136  0.112445 -461.973519 -461.965636 -461.964691 -462.005857  29.619 -1583.882289 -1592.267692 -1600.563988 -1481.184794
132765  gdb_132766                  Cc1c(cncc1F)F       2.29592    1.771900    1.006290   1.6380   67.27 -0.2563 -0.0331  0.2233  1061.8498  0.100048 -485.997376 -485.989719 -485.988774 -486.030473  27.878 -1502.292942 -1509.931609 -1517.634909 -1406.844430
132766  gdb_132767                  Cc1c(ncnc1F)O       2.42283    1.833130    1.050320   2.2227   66.45 -0.2608 -0.0269  0.2339  1037.4138  0.101771 -478.052338 -478.044768 -478.043823 -478.084858  27.754 -1484.737750 -1492.430383 -1500.133683 -1388.531835
132767  gdb_132768                  Cc1c(ncnc1F)F       2.41998    1.801970    1.039510   1.5747   62.37 -0.2808 -0.0400  0.2408  1020.6434  0.088855 -502.067886 -502.060433 -502.059489 -502.101053  26.509 -1397.934430 -1404.811928 -1411.922860 -1308.907218
132768  gdb_132769                  Cc1cccc(c1F)C       2.25136    1.775680    1.004990   0.7271   83.14 -0.2319  0.0027  0.2346  1165.6437  0.147011 -410.001236 -409.992491 -409.991547 -410.035109  32.189 -1886.212360 -1896.723764 -1906.799676 -1764.985779
132769  gdb_132770                  Cc1cncc(c1F)C       2.27944    1.792920    1.016140   1.4498   78.73 -0.2524 -0.0146  0.2377  1138.4998  0.135730 -426.050251 -426.041728 -426.040784 -426.083712  30.962 -1768.365543 -1778.127073 -1787.609989 -1653.257802
132770  gdb_132771                  Cc1ccnc(c1F)C       2.32766    1.784140    1.022710   1.8443   79.04 -0.2441 -0.0192  0.2250  1133.6751  0.135271 -426.050767 -426.042120 -426.041176 -426.084876  31.149 -1768.689337 -1778.373056 -1787.855972 -1653.988222
132771  gdb_132772                Cc1c(c(ncn1)C)F       2.39723    1.798440    1.040740   1.5070   74.59 -0.2500 -0.0360  0.2140  1102.3342  0.123406 -442.103353 -442.094742 -442.093798 -442.138049  30.218 -1653.083354 -1661.900483 -1670.790403 -1545.127961
132772  gdb_132773              c1cc(c(c(c1)F)N)N       2.31088    1.795530    1.013830   1.7859   76.86 -0.1939  0.0191  0.2130  1095.6193  0.126292 -442.100089 -442.092286 -442.091341 -442.131904  31.125 -1651.035165 -1660.359321 -1669.248614 -1541.271918
132773  gdb_132774              c1c(c(c(cn1)F)N)N       2.33983    1.817080    1.026090   3.4813   72.61 -0.2118 -0.0015  0.2103  1068.1445  0.114889 -458.148417 -458.140780 -458.139836 -458.180169  29.911 -1532.757248 -1541.296391 -1549.593315 -1429.331843
132774  gdb_132775                c1cnc(c(c1N)N)F       2.38594    1.823480    1.037180   4.0406   72.32 -0.2101  0.0010  0.2111  1060.5474  0.115057 -458.159277 -458.151686 -458.150741 -458.190994  29.811 -1539.571996 -1548.140004 -1556.436301 -1436.124628
132775  gdb_132776              c1nc(c(c(n1)F)N)N       2.46129    1.843290    1.057530   3.6629   68.22 -0.2186 -0.0083  0.2102  1027.8981  0.103576 -474.219489 -474.212052 -474.211108 -474.251167  28.692 -1428.751397 -1436.526861 -1444.230789 -1331.656929
132776  gdb_132777              c1cc(c(c(c1)F)O)N       2.33323    1.805160    1.018730   1.3805   72.68 -0.1975  0.0158  0.2133  1075.1875  0.113379 -461.977838 -461.970132 -461.969188 -462.009544  30.621 -1586.592501 -1595.088972 -1603.385896 -1483.498419
132777  gdb_132778              c1cc(c(c(c1)O)F)N       2.29775    1.843070    1.023730   2.0859   72.70 -0.2044  0.0150  0.2194  1076.3209  0.113479 -461.977327 -461.969623 -461.968679 -462.009047  30.548 -1586.271843 -1594.769570 -1603.066494 -1483.186547
132778  gdb_132779              c1cc(c(c(c1)F)F)N       2.30591    1.800920    1.012120   2.6711   69.00 -0.2121  0.0051  0.2172  1061.4639  0.100881 -485.996481 -485.989060 -485.988116 -486.028115  29.026 -1501.731321 -1509.518080 -1517.222008 -1405.364764
132779  gdb_132780              c1c(c(c(cn1)F)O)N       2.35932    1.828400    1.031060   2.7644   68.57 -0.2128 -0.0051  0.2077  1047.7733  0.102016 -478.024902 -478.017372 -478.016428 -478.056559  29.310 -1467.521413 -1475.239146 -1482.943074 -1370.773958
132780  gdb_132781              c1c(c(c(cn1)O)F)N       2.32218    1.865660    1.035500   3.4033   68.84 -0.2159 -0.0078  0.2080  1049.3662  0.101895 -478.023074 -478.015495 -478.014551 -478.054777  29.414 -1466.374326 -1474.061312 -1481.765240 -1369.655737
132781  gdb_132782              c1c(c(c(cn1)F)F)N       2.32995    1.822900    1.023630   2.7910   65.07 -0.2256 -0.0180  0.2076  1034.5051  0.089379 -502.041852 -502.034573 -502.033629 -502.073459  27.838 -1381.597860 -1388.584546 -1395.695478 -1291.591735
132782  gdb_132783                c1cnc(c(c1N)O)F       2.41165    1.833140    1.042230   3.4807   68.18 -0.2162 -0.0001  0.2161  1040.0199  0.102159 -478.037277 -478.029780 -478.028836 -478.068881  29.340 -1475.286837 -1483.025278 -1490.729206 -1378.506124
132783  gdb_132784                c1cnc(c(c1N)F)O       2.39105    1.851340    1.044180   2.7155   68.94 -0.2246 -0.0006  0.2240  1044.1346  0.102346 -478.037519 -478.030088 -478.029144 -478.069105  29.105 -1475.438694 -1483.218550 -1490.922478 -1378.646686
132784  gdb_132785                c1cnc(c(c1N)F)F       2.38296    1.826940    1.034790   4.5639   64.53 -0.2361 -0.0101  0.2260  1026.7630  0.089644 -502.054897 -502.047690 -502.046745 -502.086426  27.746 -1389.783715 -1396.815581 -1403.925886 -1299.728644
132785  gdb_132786              c1nc(c(c(n1)F)O)N       2.48870    1.851560    1.062110   3.1122   64.13 -0.2246 -0.0107  0.2139  1007.7780  0.090543 -494.096623 -494.089206 -494.088262 -494.128256  28.360 -1363.922814 -1370.822276 -1377.933208 -1273.537673
132786  gdb_132787              c1nc(c(c(n1)O)F)N       2.45753    1.876170    1.064370   1.3651   64.69 -0.2323 -0.0083  0.2240  1011.5469  0.090886 -494.098445 -494.091128 -494.090183 -494.130035  28.017 -1365.066136 -1372.028348 -1379.138653 -1274.654012
132787  gdb_132788              c1nc(c(c(n1)F)F)N       2.45508    1.846390    1.054170   3.3953   60.39 -0.2447 -0.0219  0.2228   994.4595  0.078065 -518.114048 -518.106908 -518.105964 -518.145629  26.757 -1278.297329 -1284.482058 -1290.999994 -1194.652262
132788  gdb_132789              c1cc(c(c(c1)F)N)O       2.32800    1.797950    1.015510   2.1832   72.78 -0.1953  0.0167  0.2120  1075.1270  0.113215 -461.977570 -461.969809 -461.968865 -462.009334  30.728 -1586.424328 -1594.886287 -1603.183211 -1483.366643
132789  gdb_132790              c1cc(c(c(c1)F)N)F       2.32906    1.760760    1.003680   0.9765   68.85 -0.2095  0.0066  0.2161  1058.6752  0.100938 -486.001070 -485.993702 -485.992758 -486.032650  28.950 -1504.610960 -1512.430977 -1520.134905 -1408.210517
132790  gdb_132791                c1cnc(c(c1O)N)F       2.40525    1.825350    1.038850   3.9665   68.57 -0.2080 -0.0013  0.2067  1040.3683  0.102045 -478.035417 -478.027913 -478.026968 -478.067054  29.290 -1474.119670 -1481.853718 -1489.557019 -1377.359665
132791  gdb_132792                c1cnc(c(c1F)N)O       2.41300    1.814830    1.036860   1.1745   68.96 -0.2060 -0.0040  0.2020  1040.9943  0.102317 -478.039384 -478.031982 -478.031038 -478.070949  29.023 -1476.608998 -1484.407052 -1492.110980 -1379.803812
132792  gdb_132793                c1cnc(c(c1F)N)F       2.40696    1.786070    1.026250   2.3854   64.78 -0.2218 -0.0146  0.2072  1024.1876  0.089610 -502.057106 -502.049939 -502.048995 -502.088611  27.647 -1391.169883 -1398.226849 -1405.337781 -1301.099751
132793  gdb_132794              c1c(c(c(cn1)F)N)O       2.35421    1.823150    1.028260   3.0103   68.50 -0.2172 -0.0032  0.2141  1047.0732  0.101861 -478.026166 -478.018576 -478.017632 -478.057864  29.505 -1468.314584 -1475.994667 -1483.698595 -1371.592857
132794  gdb_132795              c1c(c(c(cn1)F)N)F       2.35518    1.784580    1.016000   2.8418   64.60 -0.2339 -0.0131  0.2208  1030.9515  0.089545 -502.048110 -502.040895 -502.039951 -502.079638  27.783 -1385.524812 -1392.551658 -1399.662590 -1295.469113
132795  gdb_132796              c1nc(c(c(n1)F)N)O       2.48704    1.846880    1.060940   2.8327   64.47 -0.2204 -0.0150  0.2054  1006.9119  0.090955 -494.099752 -494.092534 -494.091590 -494.131262  27.753 -1365.886290 -1372.910626 -1380.021558 -1275.423965
132796  gdb_132797              c1nc(c(c(n1)F)N)F       2.48440    1.813900    1.049420   2.6250   60.48 -0.2358 -0.0282  0.2077   990.4942  0.078155 -518.115587 -518.108589 -518.107644 -518.147042  26.454 -1279.263065 -1285.536900 -1292.054209 -1195.538932
132797  gdb_132798              c1cc(c(c(c1)N)F)N       2.28850    1.836730    1.021030   2.0068   77.64 -0.1935  0.0229  0.2164  1098.0348  0.125759 -442.099422 -442.091417 -442.090473 -442.131318  31.948 -1650.616616 -1659.814016 -1668.703936 -1540.904198
132798  gdb_132799              c1c(c(c(cn1)N)F)N       2.31339    1.859580    1.032930   2.9666   73.69 -0.2039  0.0007  0.2045  1070.6622  0.114221 -458.146720 -458.138848 -458.137904 -458.178594  30.796 -1531.692366 -1540.084044 -1548.380968 -1428.343516
132799  gdb_132800                c1cnc(c(c1F)N)N       2.39077    1.810270    1.033600   1.6601   73.09 -0.2023  0.0013  0.2036  1062.2435  0.114972 -458.157446 -458.149865 -458.148921 -458.189142  29.849 -1538.423027 -1546.997310 -1555.294234 -1434.962481
132800  gdb_132801                c1cnc(c(c1O)F)N       2.37604    1.858110    1.043480   1.8193   68.73 -0.2165 -0.0009  0.2155  1043.2393  0.102229 -478.035045 -478.027584 -478.026639 -478.066649  29.205 -1473.886237 -1481.647268 -1489.350568 -1377.105524
132801  gdb_132802                c1cnc(c(c1F)O)N       2.41473    1.819440    1.038350   1.5570   68.98 -0.2059 -0.0021  0.2039  1042.0624  0.101950 -478.034143 -478.026623 -478.025679 -478.065768  29.449 -1473.320223 -1481.044232 -1488.748160 -1376.552688
132802  gdb_132803                c1cnc(c(c1F)F)N       2.38268    1.815290    1.030980   1.1545   65.20 -0.2224 -0.0132  0.2092  1028.6025  0.089489 -502.052572 -502.045350 -502.044406 -502.084116  27.826 -1388.324757 -1395.347210 -1402.458142 -1298.279098
132803  gdb_132804              c1nc(c(c(n1)N)F)N       2.43684    1.875370    1.060940   2.3522   69.17 -0.2206  0.0028  0.2234  1031.6740  0.103023 -474.221145 -474.213476 -474.212532 -474.252908  29.723 -1429.790552 -1437.420434 -1445.124362 -1332.749422
132804  gdb_132805              c1cc(c(c(c1)O)F)O       2.30688    1.847380    1.025860   0.9721   67.86 -0.2207  0.0069  0.2276  1055.1253  0.101161 -481.854481 -481.847072 -481.846128 -481.886028  29.157 -1521.455811 -1529.250101 -1536.954029 -1424.999520
132805  gdb_132806              c1cc(c(c(c1)F)O)O       2.34310    1.811210    1.021550   0.9880   67.72 -0.2159  0.0088  0.2247  1053.1650  0.100986 -481.856395 -481.848929 -481.847985 -481.887991  29.296 -1522.656864 -1530.415385 -1538.119313 -1426.231321
132806  gdb_132807              c1cc(c(c(c1)F)F)O       2.31522    1.805060    1.014280   0.8546   64.13 -0.2331 -0.0034  0.2297  1040.1168  0.088681 -505.873597 -505.866516 -505.865571 -505.905027  27.504 -1436.891444 -1444.003003 -1451.113307 -1347.134439
132807  gdb_132808              c1cc(c(c(c1)F)O)F       2.35157    1.764280    1.008010   1.7262   64.16 -0.2301 -0.0016  0.2285  1039.6860  0.088547 -505.874264 -505.867171 -505.866227 -505.905699  27.585 -1437.309992 -1444.414021 -1451.524953 -1347.556125
132808  gdb_132809              c1cc(c(c(c1)F)F)F       2.32442    1.761530    1.002100   2.4256   60.35 -0.2543 -0.0129  0.2414  1025.7053  0.076017 -529.891483 -529.884656 -529.883712 -529.922864  26.019 -1351.555240 -1357.937634 -1364.455570 -1268.540191
132809  gdb_132810              c1c(c(c(cn1)O)F)O       2.33117    1.869610    1.037520   3.2558   64.09 -0.2325 -0.0166  0.2159  1028.5761  0.089534 -497.898681 -497.891386 -497.890442 -497.930218  28.045 -1400.587538 -1407.564183 -1414.675115 -1310.502346
132810  gdb_132811              c1c(c(c(cn1)F)O)O       2.36882    1.833970    1.033680   3.0217   63.72 -0.2345 -0.0137  0.2208  1026.2428  0.089604 -497.901866 -497.894585 -497.893641 -497.933396  27.997 -1402.586154 -1409.571584 -1416.682516 -1312.496569
132811  gdb_132812              c1c(c(c(cn1)F)O)F       2.37697    1.786950    1.020080   1.7792   60.07 -0.2590 -0.0240  0.2350  1012.5787  0.077250 -521.919621 -521.912722 -521.911778 -521.950994  26.216 -1317.167746 -1323.504332 -1330.022268 -1233.752347
132812  gdb_132813              c1c(c(c(cn1)F)F)F       2.34731    1.783160    1.013350   0.1122   56.43 -0.2709 -0.0383  0.2327   999.1248  0.064620 -545.934864 -545.928207 -545.927262 -545.966195  24.747 -1230.173036 -1235.772926 -1241.697239 -1153.503987
132813  gdb_132814                c1cnc(c(c1O)F)O       2.39961    1.857400    1.046990   0.5697   64.11 -0.2378 -0.0110  0.2267  1022.8830  0.090195 -497.913682 -497.906609 -497.905664 -497.945076  27.436 -1410.000800 -1417.116752 -1424.227057 -1319.825875
132814  gdb_132815                c1cnc(c(c1F)O)O       2.43364    1.820130    1.041320   1.5016   64.15 -0.2256 -0.0124  0.2132  1021.8750  0.089833 -497.913627 -497.906449 -497.905504 -497.945087  27.781 -1409.966287 -1417.016351 -1424.126655 -1319.832777
132815  gdb_132816                c1cnc(c(c1F)F)O       2.40562    1.813520    1.034010   1.8818   60.56 -0.2448 -0.0240  0.2208  1008.7764  0.077410 -521.929959 -521.923108 -521.922163 -521.961322  26.070 -1323.654934 -1330.021641 -1336.538949 -1240.233260
132816  gdb_132817                c1cnc(c(c1O)O)F       2.42125    1.838060    1.044870   2.0385   63.36 -0.2348 -0.0101  0.2247  1018.7054  0.089836 -497.914162 -497.906943 -497.905998 -497.945658  27.821 -1410.302005 -1417.326340 -1424.436645 -1320.191085
132817  gdb_132818                c1cnc(c(c1O)F)F       2.39241    1.831090    1.037220   2.5108   59.78 -0.2590 -0.0213  0.2377  1005.7192  0.077510 -521.930235 -521.923387 -521.922443 -521.961578  26.058 -1323.828127 -1330.196716 -1336.714652 -1240.393903
132818  gdb_132819                c1cnc(c(c1F)F)F       2.40074    1.785600    1.023990   2.3612   56.23 -0.2681 -0.0351  0.2330   991.8445  0.064748 -545.946086 -545.939474 -545.938530 -545.977385  24.654 -1237.214942 -1242.843070 -1248.768010 -1160.525812
132819  gdb_132820              c1nc(c(c(n1)O)F)O       2.47741    1.876640    1.067790   1.3590   60.24 -0.2509 -0.0213  0.2297   991.9301  0.078882 -513.974180 -513.967305 -513.966361 -514.005535  26.087 -1299.359668 -1305.710687 -1312.228623 -1215.537644
132820  gdb_132821              c1nc(c(c(n1)F)F)O       2.47749    1.844550    1.057340   2.1707   56.01 -0.2681 -0.0357  0.2324   975.1733  0.066123 -537.989085 -537.982437 -537.981493 -538.020380  24.737 -1212.152860 -1217.757771 -1223.682711 -1135.065890
132821  gdb_132822              c1nc(c(c(n1)F)F)F       2.47638    1.812320    1.046470   0.1807   51.88 -0.2888 -0.0481  0.2407   958.6717  0.053355 -562.003002 -561.996572 -561.995628 -562.034248  23.408 -1124.326073 -1129.179228 -1134.511172 -1053.981059
132822  gdb_132823                   C#Cc1ccccc1F       2.95209    1.501130    0.995110   1.4859   82.15 -0.2349 -0.0357  0.1992  1099.8901  0.101056 -407.553046 -407.545763 -407.544819 -407.584756  28.298 -1605.654341 -1613.528952 -1621.232880 -1509.812382
132823  gdb_132824               c1ccc(c(c1)C#N)F       2.94643    1.516170    1.001050   5.1400   75.13 -0.2675 -0.0587  0.2088  1072.1470  0.091006 -423.657643 -423.650773 -423.649828 -423.689141  26.012 -1522.685729 -1529.930320 -1537.040625 -1433.088111
132824  gdb_132825                 C#Cc1c(cccn1)F       2.99005    1.550550    1.021060   1.9293   78.38 -0.2449 -0.0520  0.1929  1062.9221  0.089293 -423.596309 -423.589184 -423.588240 -423.627963  27.181 -1484.198092 -1491.282669 -1498.393601 -1394.698366
132825  gdb_132826               c1cc(c(nc1)C#N)F       2.98470    1.564840    1.026610   5.8897   71.19 -0.2792 -0.0759  0.2034  1036.4383  0.079092 -439.699047 -439.692306 -439.691361 -439.730498  25.028 -1400.062940 -1406.499300 -1413.016609 -1316.813204
132826  gdb_132827                   C#Cc1cnccc1F       2.95668    1.525200    1.006170   0.8601   77.52 -0.2498 -0.0474  0.2024  1071.8566  0.089565 -423.600559 -423.593427 -423.592483 -423.632226  27.114 -1486.865005 -1493.945189 -1501.056121 -1397.373437
132827  gdb_132828                 c1cncc(c1F)C#N       2.95402    1.539600    1.012110   3.9345   70.61 -0.2880 -0.0714  0.2166  1044.5502  0.079383 -439.703410 -439.696664 -439.695720 -439.734884  24.922 -1402.800762 -1409.233984 -1415.751920 -1319.565458
132828  gdb_132829                   C#Cc1ccncc1F       3.03369    1.499220    1.003370   1.8521   77.35 -0.2576 -0.0584  0.1992  1073.7779  0.089484 -423.597191 -423.590063 -423.589118 -423.628860  27.113 -1484.751555 -1491.834249 -1498.944553 -1395.261241
132829  gdb_132830                 c1cncc(c1C#N)F       3.02670    1.513650    1.009030   2.6693   70.56 -0.2848 -0.0826  0.2021  1046.6600  0.079239 -439.699086 -439.692335 -439.691391 -439.730561  24.972 -1400.087413 -1406.517498 -1413.035434 -1316.852737
132830  gdb_132831                 C#Cc1c(cncn1)F       3.06036    1.551360    1.029490   1.3149   73.24 -0.2654 -0.0739  0.1915  1037.3175  0.077650 -439.643601 -439.636591 -439.635647 -439.675258  26.108 -1365.270076 -1371.537636 -1378.055572 -1282.149607
132831  gdb_132832               c1c(c(ncn1)C#N)F       3.05412    1.564590    1.034590   3.3778   66.29 -0.2880 -0.0992  0.1888  1011.6183  0.067263 -455.743373 -455.736720 -455.735776 -455.774836  24.081 -1279.273733 -1284.876133 -1290.801073 -1202.408900
132832  gdb_132833                   C#Cc1cccnc1F       3.04518    1.530800    1.018700   2.8461   77.78 -0.2460 -0.0524  0.1936  1064.2831  0.089602 -423.607560 -423.600465 -423.599521 -423.639195  27.055 -1491.258196 -1498.361598 -1505.472530 -1401.746547
132833  gdb_132834               c1cc(c(nc1)F)C#N       3.03792    1.545810    1.024510   4.8433   70.77 -0.2807 -0.0762  0.2044  1037.1277  0.079442 -439.710540 -439.703831 -439.702887 -439.741984  24.855 -1407.274901 -1413.731341 -1420.249277 -1324.020772
132834  gdb_132835                 C#Cc1c(nccn1)F       3.07503    1.580970    1.044150   1.0334   74.64 -0.2574 -0.0737  0.1837  1028.8597  0.077565 -439.647772 -439.640809 -439.639865 -439.679386  26.074 -1367.887416 -1374.184469 -1380.702405 -1284.739964
132835  gdb_132836               c1cnc(c(n1)C#N)F       3.06782    1.595050    1.049420   4.6373   67.43 -0.2934 -0.0987  0.1947  1003.0549  0.067270 -455.748407 -455.741809 -455.740865 -455.779828  23.983 -1282.432613 -1288.069527 -1293.994467 -1205.541425
132836  gdb_132837                   C#Cc1cncnc1F       3.05553    1.552560    1.029470   1.7909   72.80 -0.2626 -0.0640  0.1987  1037.2989  0.078004 -439.657878 -439.650896 -439.649952 -439.689510  25.987 -1374.229022 -1380.514152 -1387.032088 -1291.092865
132837  gdb_132838               c1c(c(ncn1)F)C#N       3.05034    1.566820    1.035120   2.6740   65.94 -0.2959 -0.0889  0.2070  1010.6829  0.067747 -455.758965 -455.752353 -455.751409 -455.790413  23.851 -1289.057853 -1294.685981 -1300.610921 -1212.183608
132838  gdb_132839               c1ccc(c(c1)C=O)F       3.08147    1.477360    0.998600   4.1743   74.76 -0.2534 -0.0657  0.1877  1087.8572  0.101516 -444.729329 -444.722214 -444.721270 -444.761161  26.757 -1579.597658 -1587.577062 -1595.280990 -1483.576231
132839  gdb_132840               c1cc(c(nc1)C=O)F       3.08790    1.529480    1.022850   4.2773   70.42 -0.2554 -0.0776  0.1777  1052.1733  0.089745 -460.774774 -460.767782 -460.766838 -460.806574  25.790 -1459.510633 -1466.678041 -1473.788973 -1369.846499
132840  gdb_132841                 c1cncc(c1F)C=O       2.57399    1.594600    0.984620   3.2381   69.46 -0.2609 -0.0794  0.1815  1078.2940  0.090036 -460.777766 -460.770756 -460.769812 -460.809580  25.730 -1461.388140 -1468.544252 -1475.655184 -1371.732791
132841  gdb_132842                 c1cncc(c1C=O)F       3.16187    1.478100    1.007240   2.5198   69.79 -0.2664 -0.0876  0.1788  1061.4890  0.089743 -460.771356 -460.764337 -460.763393 -460.803230  25.742 -1457.365807 -1464.516272 -1471.627204 -1367.748109
132842  gdb_132843               c1c(c(ncn1)C=O)F       3.16203    1.531660    1.031840   1.6851   65.11 -0.2661 -0.0998  0.1664  1026.1921  0.077951 -476.819906 -476.812991 -476.812047 -476.851750  24.850 -1339.227198 -1345.553744 -1352.071679 -1255.968049
132843  gdb_132844               c1cc(c(nc1)F)C=O       3.15816    1.514460    1.023600   4.7799   70.11 -0.2615 -0.0789  0.1826  1051.5050  0.089961 -460.782785 -460.775821 -460.774877 -460.814596  25.606 -1464.537608 -1471.722586 -1478.833518 -1374.880377
132844  gdb_132845               c1cnc(c(n1)C=O)F       3.15513    1.567490    1.047220   3.8076   66.34 -0.2643 -0.0956  0.1687  1017.4803  0.077938 -476.824879 -476.818022 -476.817078 -476.856678  24.750 -1342.347800 -1348.710741 -1355.228677 -1259.060413
132845  gdb_132846               c1c(c(ncn1)F)C=O       3.19653    1.529630    1.034560   2.4949   64.87 -0.2724 -0.0912  0.1812  1024.0092  0.078354 -476.832233 -476.825361 -476.824416 -476.864049  24.597 -1346.962501 -1353.316030 -1359.833338 -1263.685782
132846  gdb_132847             FC1=CNC(=N)C(=N)N1       3.09315    1.398780    0.963200   4.4182   71.23 -0.1926 -0.0200  0.1726  1104.4154  0.101613 -474.159723 -474.151865 -474.150921 -474.192385  29.732 -1391.247694 -1398.758977 -1406.462905 -1294.770695
132847  gdb_132848             FC1=CNC(=N)C(=O)N1       3.14054    1.408380    0.972330   3.8052   65.75 -0.2032 -0.0376  0.1656  1078.1551  0.090487 -494.076837 -494.069450 -494.068506 -494.108852  28.020 -1351.506921 -1358.425208 -1365.536140 -1261.361488
132848  gdb_132849             FC1=COC(=N)C(=N)O1       3.10208    1.482650    1.003180   2.9402   61.51 -0.2373 -0.0578  0.1796  1043.6303  0.076630 -513.902116 -513.894839 -513.893895 -513.934900  26.617 -1254.138860 -1260.237620 -1266.755556 -1171.213546
132849  gdb_132850             FC1=COC(=N)C(=O)O1       3.13127    1.486010    1.007760   4.0164   56.86 -0.2486 -0.0757  0.1729  1024.3330  0.064499 -533.801476 -533.794397 -533.793453 -533.833802  25.678 -1203.257293 -1208.591747 -1214.516687 -1126.782143
132850  gdb_132851             FC1=COC(=O)C(=N)O1       3.14268    1.478390    1.005420   3.6085   56.69 -0.2509 -0.0740  0.1770  1024.1480  0.064528 -533.801712 -533.794633 -533.793689 -533.834038  25.658 -1203.405385 -1208.739839 -1214.664779 -1126.930235
132851  gdb_132852            c1c(oc(=O)c(=O)o1)F       3.15840    1.482830    1.009080   3.7954   52.08 -0.2649 -0.0924  0.1724  1005.9619  0.052308 -553.699067 -553.692151 -553.691207 -553.731136  24.783 -1151.265662 -1155.813847 -1161.145791 -1081.366807
132852  gdb_132853              Cc1cc(c[nH]c1=O)F       3.03829    1.332250    0.931400   2.1971   72.97 -0.2118 -0.0421  0.1697  1158.9233  0.112937 -461.984852 -461.977114 -461.976169 -462.017136  29.308 -1590.993849 -1599.470240 -1607.766537 -1488.262468
132853  gdb_132854               CC1=CC(F)=COC1=N       3.01197    1.359030    0.941860   1.3182   74.39 -0.2122 -0.0507  0.1615  1154.2389  0.111998 -461.942855 -461.935088 -461.934144 -461.975172  29.485 -1564.640353 -1573.098547 -1581.395471 -1461.929680
132854  gdb_132855                 Cc1cc(coc1=O)F       3.04745    1.357150    0.944410   2.8962   69.02 -0.2328 -0.0630  0.1698  1134.0200  0.099744 -481.846475 -481.838826 -481.837882 -481.878773  28.504 -1516.431974 -1524.075661 -1531.779589 -1420.446943
132855  gdb_132856             CC1=CNC(=N)C(F)=C1       3.02133    1.348280    0.937670   3.5614   79.62 -0.1905 -0.0289  0.1615  1191.0195  0.125325 -442.082082 -442.074151 -442.073207 -442.114486  30.334 -1639.735610 -1648.979445 -1657.869365 -1530.341966
132856  gdb_132857             CC1=CNC(=N)C(F)=N1       3.05179    1.417630    0.973810   3.3087   75.48 -0.2055 -0.0472  0.1583  1142.0044  0.113499 -458.137840 -458.130079 -458.129134 -458.170142  29.398 -1526.120086 -1534.581417 -1542.877714 -1423.039810
132857  gdb_132858            Cc1cc(c(=O)[nH]c1)F       3.01474    1.352750    0.939190   5.0995   73.58 -0.2132 -0.0368  0.1764  1171.3661  0.113090 -461.983777 -461.976015 -461.975071 -462.016112  29.225 -1590.319277 -1598.780608 -1607.077532 -1487.619899
132858  gdb_132859            Cc1c[nH]c(=O)c(n1)F       3.04894    1.421820    0.975490   5.0304   69.65 -0.2280 -0.0557  0.1723  1122.7207  0.101242 -478.037829 -478.030238 -478.029294 -478.070048  28.296 -1475.633222 -1483.312677 -1491.016605 -1379.238427
132859  gdb_132860             CC1=COC(=N)C(F)=C1       3.01219    1.376100    0.950140   4.1547   75.31 -0.2125 -0.0452  0.1673  1165.2683  0.112055 -461.942969 -461.935147 -461.934203 -461.975380  29.463 -1564.711889 -1573.135570 -1581.432494 -1462.060202
132860  gdb_132861             CC1=COC(=N)C(F)=N1       3.04102    1.448410    0.987110   3.7517   70.91 -0.2309 -0.0645  0.1664  1116.5277  0.100285 -477.998545 -477.990893 -477.989948 -478.030911  28.453 -1450.982158 -1458.623335 -1466.326636 -1354.679607
132861  gdb_132862               Cc1cc(c(=O)oc1)F       3.03739    1.375720    0.952460   5.2175   69.42 -0.2336 -0.0588  0.1748  1145.3963  0.099913 -481.846171 -481.838504 -481.837560 -481.878492  28.433 -1516.241212 -1523.873604 -1531.577532 -1420.270613
132862  gdb_132863               Cc1coc(=O)c(n1)F       3.06436    1.447580    0.989170   4.1628   65.35 -0.2509 -0.0798  0.1711  1097.3435  0.088097 -497.898950 -497.891458 -497.890513 -497.931178  27.476 -1400.756338 -1407.609364 -1414.719668 -1311.104754
132863  gdb_132864               CC1=NC(F)=CNC1=N       3.03503    1.399570    0.963470   3.5336   75.23 -0.2032 -0.0536  0.1496  1133.0707  0.112843 -458.128254 -458.120483 -458.119538 -458.160529  29.684 -1520.104784 -1528.559841 -1536.856137 -1417.007566
132864  gdb_132865            Cc1c(=O)[nH]cc(n1)F       3.04703    1.403750    0.966680   2.4054   69.77 -0.2242 -0.0643  0.1598  1111.4516  0.100888 -478.035620 -478.028021 -478.027077 -478.067880  28.404 -1474.247054 -1481.921489 -1489.625417 -1377.877987
132865  gdb_132866               CC1=NC(F)=COC1=N       3.01663    1.433830    0.977670   1.2960   70.79 -0.2272 -0.0733  0.1539  1106.7343  0.099984 -477.994576 -477.986942 -477.985998 -478.026915  28.550 -1448.491575 -1456.144047 -1463.847975 -1352.172081
132866  gdb_132867               Cc1c(=O)occ(n1)F       3.04982    1.431890    0.980240   1.0888   65.76 -0.2470 -0.0873  0.1597  1086.8900  0.087708 -497.895899 -497.888396 -497.887452 -497.928174  27.582 -1398.841808 -1405.687931 -1412.798863 -1309.219717
132867  gdb_132868            c1c(c[nH]c(=O)c1N)F       3.18412    1.339370    0.943360   1.3638   70.89 -0.1910 -0.0259  0.1651  1119.8259  0.102372 -478.039748 -478.032352 -478.031408 -478.071374  29.151 -1476.837411 -1484.639231 -1492.343159 -1380.070504
132868  gdb_132869               NC1=CC(F)=COC1=N       3.15401    1.367340    0.954380   1.3101   72.38 -0.1920 -0.0346  0.1574  1114.8305  0.101273 -477.998160 -477.990651 -477.989707 -478.029963  29.441 -1450.740567 -1458.471478 -1466.175406 -1354.084728
132869  gdb_132870               c1c(coc(=O)c1N)F       3.19126    1.366790    0.957470   3.0154   67.08 -0.2077 -0.0477  0.1600  1094.2014  0.089123 -497.900601 -497.893259 -497.892314 -497.932294  28.378 -1401.792355 -1408.739507 -1415.849812 -1311.805054
132870  gdb_132871             NC1=CNC(=N)C(F)=C1       3.04572    1.363060    0.943200   4.3446   76.30 -0.1762 -0.0285  0.1477  1153.8370  0.114301 -458.125113 -458.117311 -458.116367 -458.157225  30.298 -1518.133779 -1526.569382 -1534.866306 -1414.934276
132871  gdb_132872             NC1=CNC(=N)C(F)=N1       3.07544    1.439400    0.981600   3.8652   72.82 -0.1834 -0.0472  0.1361  1103.5548  0.102440 -474.184704 -474.177023 -474.176079 -474.216819  29.431 -1406.923496 -1414.545848 -1422.249776 -1310.103250
132872  gdb_132873            c1c(c[nH]c(=O)c1F)N       3.04182    1.368010    0.944950   5.8291   70.49 -0.1949 -0.0357  0.1592  1133.8176  0.102100 -478.027708 -478.020098 -478.019154 -478.059692  29.184 -1469.282203 -1476.949736 -1484.653664 -1372.739943
132873  gdb_132874          c1c(nc(c(=O)[nH]1)F)N       3.07406    1.444360    0.983680   5.5458   67.12 -0.2017 -0.0546  0.1471  1083.8213  0.090322 -494.086120 -494.078687 -494.077743 -494.118009  28.249 -1357.332087 -1364.221509 -1371.332441 -1267.107588
132874  gdb_132875             NC1=COC(=N)C(F)=C1       3.03472    1.393770    0.956610   4.8282   71.99 -0.1974 -0.0436  0.1538  1127.5427  0.101105 -477.986745 -477.979087 -477.978142 -478.018853  29.332 -1443.577552 -1451.214964 -1458.918264 -1347.113103
132875  gdb_132876             NC1=COC(=N)C(F)=N1       3.06359    1.473450    0.996060   4.2210   68.12 -0.2052 -0.0632  0.1420  1077.5474  0.089347 -494.046033 -494.038515 -494.037570 -494.078139  28.398 -1332.177134 -1339.013217 -1346.123522 -1242.088805
132876  gdb_132877               c1c(coc(=O)c1F)N       3.06146    1.393370    0.959000   5.9114   66.33 -0.2142 -0.0571  0.1571  1107.5852  0.088973 -497.890137 -497.882649 -497.881705 -497.922112  28.297 -1395.226101 -1402.081637 -1409.192569 -1305.415758
132877  gdb_132878             c1c(nc(c(=O)o1)F)N       3.08854    1.472560    0.998180   4.9776   62.84 -0.2207 -0.0779  0.1428  1058.2383  0.077150 -513.946974 -513.939633 -513.938689 -513.978909  27.425 -1282.287659 -1288.346258 -1294.864194 -1198.829589
132878  gdb_132879               NC1=NC(F)=CNC1=N       3.20003    1.407490    0.977530   2.5335   72.07 -0.1855 -0.0278  0.1578  1092.8371  0.102199 -474.195248 -474.187467 -474.186522 -474.227546  29.752 -1413.539951 -1421.099552 -1428.802852 -1316.834539
132879  gdb_132880          c1c(nc(c(=O)[nH]1)N)F       3.21425    1.411200    0.980650   0.8024   66.72 -0.2015 -0.0389  0.1625  1071.2777  0.090246 -494.101345 -494.093729 -494.092785 -494.133688  28.483 -1366.885912 -1373.660499 -1380.771431 -1276.946302
132880  gdb_132881               NC1=NC(F)=COC1=N       3.17896    1.442840    0.992410   1.4572   67.71 -0.2062 -0.0490  0.1572  1066.2460  0.089499 -494.061446 -494.053910 -494.052966 -494.093530  28.501 -1341.848930 -1348.673718 -1355.784650 -1251.746796
132881  gdb_132882             c1c(nc(c(=O)o1)N)F       3.21370    1.441990    0.995370   1.6235   62.73 -0.2212 -0.0633  0.1579  1046.0612  0.077275 -513.961590 -513.954194 -513.953250 -513.993574  27.523 -1291.459330 -1297.483417 -1304.001353 -1208.032009
132882  gdb_132883             OC1=CNC(=N)C(F)=C1       3.05819    1.367150    0.944790   3.8942   71.29 -0.1839 -0.0332  0.1507  1128.2155  0.101633 -478.002453 -477.994869 -477.993925 -478.034368  29.387 -1453.434463 -1461.118311 -1468.822239 -1356.848906
132883  gdb_132884       [O-]C1=CC(F)=CNC1=[NH2+]       3.27218    1.332690    0.947550   6.2923   73.22 -0.1803 -0.0319  0.1484  1116.6862  0.101670 -478.013914 -478.006452 -478.005508 -478.045582  29.327 -1460.626344 -1468.386748 -1476.090676 -1363.885791
132884  gdb_132885             FC1=CNC(=N)C(F)=C1       3.06371    1.335430    0.930040   1.9974   67.19 -0.1975 -0.0428  0.1547  1108.5390  0.089527 -502.026424 -502.019330 -502.018386 -502.058063  27.416 -1371.916652 -1379.019426 -1386.130358 -1281.930606
132885  gdb_132886             OC1=CNC(=N)C(F)=N1       3.08667    1.444730    0.984110   1.9814   68.05 -0.1945 -0.0559  0.1386  1078.0476  0.090165 -494.065496 -494.058191 -494.057247 -494.097241  28.102 -1344.390342 -1351.360084 -1358.471016 -1254.075481
132886  gdb_132887             FC1=CNC(=N)C(F)=N1       3.10643    1.407270    0.968510   2.5858   63.28 -0.2125 -0.0635  0.1490  1060.6408  0.077885 -518.084951 -518.078060 -518.077116 -518.116497  26.274 -1260.038700 -1266.379678 -1272.897614 -1176.371670
132887  gdb_132888            c1c(c[nH]c(=O)c1F)O       3.05360    1.372230    0.946770   5.5089   65.68 -0.2058 -0.0408  0.1651  1108.3602  0.089516 -497.904759 -497.897407 -497.896463 -497.936514  28.156 -1404.401538 -1411.342415 -1418.453347 -1314.453142
132888  gdb_132889            c1c(c[nH]c(=O)c1F)F       3.06089    1.339760    0.931880   3.6010   61.72 -0.2211 -0.0508  0.1703  1088.9067  0.077335 -521.928256 -521.921362 -521.920418 -521.959770  26.247 -1322.586287 -1328.926010 -1335.443946 -1239.259366
132889  gdb_132890          c1c(nc(c(=O)[nH]1)F)O       3.08586    1.449750    0.986360   3.6781   62.45 -0.2156 -0.0637  0.1519  1058.4215  0.078076 -513.966795 -513.959726 -513.958782 -513.998376  26.847 -1294.725515 -1300.954796 -1307.472732 -1211.045307
132890  gdb_132891               OC1=CC(F)=COC1=N       3.22669    1.368870    0.961130   1.2740   67.21 -0.2103 -0.0471  0.1633  1090.1884  0.089333 -497.878177 -497.871142 -497.870198 -497.909664  27.384 -1387.721093 -1394.860891 -1401.971823 -1297.604526
132891  gdb_132892             FC1=COC(=N)C(F)=C1       3.05190    1.364560    0.942950   2.4386   63.41 -0.2213 -0.0592  0.1621  1083.4205  0.076241 -521.885804 -521.878806 -521.877861 -521.917517  26.487 -1295.947275 -1302.221737 -1308.739045 -1212.745229
132892  gdb_132893               OC1=NC(F)=COC1=N       3.11619    1.454210    0.991510   1.0926   63.28 -0.2228 -0.0645  0.1583  1050.8678  0.077509 -513.929235 -513.922253 -513.921309 -513.960942  26.504 -1271.156276 -1277.440152 -1283.958088 -1187.555135
132893  gdb_132894             FC1=COC(=N)C(F)=N1       3.09430    1.439590    0.982500   2.8718   59.23 -0.2390 -0.0811  0.1580  1035.6311  0.064693 -537.944133 -537.937350 -537.936406 -537.975769  25.265 -1183.945076 -1189.465272 -1195.390212 -1107.072086
132894  gdb_132895               c1c(coc(=O)c1F)F       3.07757    1.364390    0.945300   3.4281   57.98 -0.2427 -0.0734  0.1693  1063.6106  0.064134 -541.788499 -541.781686 -541.780742 -541.820062  25.418 -1247.158450 -1252.660449 -1258.585389 -1170.599842
132895  gdb_132896             c1c(nc(c(=O)o1)O)F       3.14701    1.452470    0.993790   2.2883   58.17 -0.2412 -0.0793  0.1618  1031.4521  0.065334 -533.829964 -533.823157 -533.822213 -533.861494  25.518 -1221.133769 -1226.638905 -1232.563845 -1144.159123
132896  gdb_132897             c1c(nc(c(=O)o1)F)F       3.11642    1.439080    0.984470   2.4811   54.10 -0.2596 -0.0969  0.1627  1016.6216  0.052515 -557.843993 -557.837385 -557.836441 -557.875469  24.265 -1133.377263 -1138.118721 -1143.450665 -1063.141436
132897  gdb_132898               CC1=CC(=N)OC=C1F       3.06703    1.366040    0.950620   2.2807   74.74 -0.2119 -0.0496  0.1623  1151.5485  0.111906 -461.943003 -461.935150 -461.934206 -461.975482  29.566 -1564.733225 -1573.137453 -1581.434377 -1462.124208
132898  gdb_132899              Cc1cc(=O)[nH]cc1F       3.07693    1.340310    0.939020   3.0181   72.72 -0.2130 -0.0417  0.1713  1154.9415  0.112914 -461.984459 -461.976692 -461.975748 -462.016801  29.353 -1590.747238 -1599.205431 -1607.502355 -1488.052252
132899  gdb_132900                 Cc1cc(=O)occ1F       3.09096    1.362490    0.951180   3.8522   68.85 -0.2347 -0.0622  0.1725  1129.7955  0.099732 -481.847358 -481.839674 -481.838730 -481.879740  28.537 -1516.986065 -1524.607789 -1532.311717 -1421.053744
132900  gdb_132901               CC1=CNC(=N)N=C1F       3.13712    1.411450    0.979360   4.4649   74.09 -0.2109 -0.0445  0.1664  1131.6165  0.113894 -458.149446 -458.141674 -458.140730 -458.181910  29.085 -1533.402955 -1541.857384 -1550.154308 -1430.424336
132901  gdb_132902              Cc1c[nH]c(=O)cc1F       3.11033    1.343610    0.943750   4.3368   72.87 -0.2181 -0.0357  0.1823  1157.0656  0.113168 -461.991394 -461.983667 -461.982723 -462.023676  29.167 -1595.099013 -1603.582307 -1611.879231 -1492.366377
132902  gdb_132903              Cc1c[nH]c(=O)nc1F       3.17012    1.406310    0.980050   6.2379   68.06 -0.2407 -0.0530  0.1877  1110.5938  0.101605 -478.051931 -478.044345 -478.043401 -478.084277  27.995 -1484.482354 -1492.164946 -1499.868874 -1388.167252
132903  gdb_132904               CC1=COC(=N)C=C1F       3.09444    1.368100    0.954270   3.5028   74.64 -0.2145 -0.0439  0.1705  1153.7514  0.112118 -461.949948 -461.942130 -461.941186 -461.982356  29.446 -1569.091275 -1577.517465 -1585.814389 -1466.437705
132904  gdb_132905               CC1=COC(=N)N=C1F       3.14245    1.433700    0.990560   4.2025   69.45 -0.2366 -0.0625  0.1741  1107.1607  0.100713 -478.010607 -478.002925 -478.001981 -478.043219  28.175 -1458.551172 -1466.173523 -1473.877451 -1362.402988
132905  gdb_132906                 Cc1coc(=O)cc1F       3.11792    1.365450    0.955200   4.3362   68.76 -0.2390 -0.0557  0.1833  1131.8964  0.099983 -481.855081 -481.847430 -481.846485 -481.887393  28.403 -1521.832317 -1529.474749 -1537.178049 -1425.856070
132906  gdb_132907                 Cc1coc(=O)nc1F       3.17360    1.428670    0.991210   5.7408   63.93 -0.2655 -0.0733  0.1922  1086.9843  0.088289 -497.914967 -497.907422 -497.906477 -497.947446  27.323 -1410.807149 -1417.626917 -1424.737222 -1321.313071
132907  gdb_132908               CC1=NC(=N)NC=C1F       3.06490    1.408970    0.971010   2.9784   74.29 -0.2038 -0.0524  0.1514  1130.1222  0.113061 -458.133150 -458.125223 -458.124278 -458.165861  29.619 -1523.177069 -1531.534233 -1539.830530 -1420.353444
132908  gdb_132909               CC1=NC(=N)OC=C1F       3.07864    1.427840    0.981330   3.6243   70.43 -0.2319 -0.0694  0.1625  1107.6840  0.099652 -477.992862 -477.985028 -477.984084 -478.025729  28.778 -1447.416024 -1454.942995 -1462.646923 -1351.427855
132909  gdb_132910            Cc1c(c[nH]c(=O)n1)F       3.09447    1.403940    0.971550   4.6055   68.54 -0.2329 -0.0609  0.1721  1109.2504  0.100805 -478.035777 -478.028058 -478.027114 -478.068351  28.474 -1474.345573 -1481.944707 -1489.648635 -1378.173544
132910  gdb_132911               Cc1c(coc(=O)n1)F       3.10322    1.426170    0.983020   4.5786   64.66 -0.2576 -0.0817  0.1760  1085.8157  0.087445 -497.898207 -497.890513 -497.889569 -497.930996  27.802 -1400.290099 -1407.016368 -1414.127300 -1310.990548
132911  gdb_132912               NC1=CC(=N)OC=C1F       3.17738    1.373720    0.959550   3.6915   71.87 -0.1982 -0.0328  0.1654  1116.5564  0.101159 -477.996795 -477.989165 -477.988220 -478.028770  29.642 -1449.884017 -1457.539000 -1465.242300 -1353.336110
132912  gdb_132913            c1c(c(c[nH]c1=O)F)N       3.18101    1.349680    0.948090   3.9605   69.72 -0.2051 -0.0252  0.1799  1119.5329  0.102160 -478.038650 -478.031118 -478.030173 -478.070436  29.437 -1476.148407 -1483.864885 -1491.568185 -1379.481900
132913  gdb_132914               c1c(c(coc1=O)F)N       3.20170    1.371480    0.960430   5.4396   65.97 -0.2223 -0.0415  0.1809  1094.1306  0.088919 -497.903955 -497.896410 -497.895466 -497.935884  28.758 -1403.897020 -1410.716788 -1417.827720 -1314.057812
132914  gdb_132915               NC1=CNC(=N)N=C1F       3.18947    1.422720    0.985130   4.9117   71.24 -0.1910 -0.0446  0.1463  1099.0868  0.102570 -474.190983 -474.183156 -474.182212 -474.223638  29.242 -1410.863625 -1418.394361 -1426.098289 -1314.382234
132915  gdb_132916            c1c(c(c[nH]c1=O)N)F       3.16615    1.354010    0.949490   4.9391   69.88 -0.1964 -0.0349  0.1615  1123.8849  0.102077 -478.034075 -478.026438 -478.025494 -478.066130  29.218 -1473.277553 -1480.928143 -1488.632071 -1376.779846
132916  gdb_132917          c1c(c(nc(=O)[nH]1)F)N       3.22522    1.418210    0.986210   6.6873   65.42 -0.2129 -0.0521  0.1608  1077.5946  0.090493 -494.094485 -494.086994 -494.086049 -494.126594  28.059 -1362.581200 -1369.434226 -1376.544530 -1272.494753
132917  gdb_132918               NC1=COC(=N)C=C1F       3.15800    1.379650    0.961310   4.1701   71.43 -0.1973 -0.0417  0.1556  1119.7319  0.101064 -477.992553 -477.984843 -477.983899 -478.024725  29.438 -1447.222124 -1454.826906 -1462.530834 -1350.797836
132918  gdb_132919               NC1=COC(=N)N=C1F       3.20425    1.446540    0.998050   4.9808   66.59 -0.2143 -0.0607  0.1536  1073.4411  0.089570 -494.052483 -494.044886 -494.043942 -494.084906  28.220 -1336.224567 -1343.011077 -1350.122009 -1246.335158
132919  gdb_132920               c1c(c(coc1=O)N)F       3.18300    1.376740    0.962140   5.1149   65.78 -0.2154 -0.0539  0.1615  1097.9465  0.088947 -497.897672 -497.890148 -497.889204 -497.929711  28.369 -1399.954381 -1406.787327 -1413.898259 -1310.184199
132920  gdb_132921             c1c(c(nc(=O)o1)F)N       3.23981    1.441550    0.998880   6.4546   61.24 -0.2333 -0.0713  0.1620  1053.0275  0.077230 -513.957303 -513.949894 -513.948950 -513.989483  27.300 -1288.769199 -1294.785128 -1301.303064 -1205.464869
132921  gdb_132922       NC1=NC(=[NH2+])[N-]C=C1F       3.21379    1.414450    0.983060   2.3580   69.53 -0.2084 -0.0124  0.1960  1095.7407  0.102817 -474.223618 -474.215958 -474.215014 -474.255394  29.838 -1431.342381 -1438.977911 -1446.681839 -1334.309410
132922  gdb_132923               NC1=NC(=N)OC=C1F       3.20003    1.437630    0.991980   4.6408   67.11 -0.2193 -0.0443  0.1750  1071.6616  0.088849 -494.058507 -494.050512 -494.049568 -494.091924  28.962 -1340.004681 -1346.541443 -1353.652375 -1250.739016
132923  gdb_132924          c1c(c(nc(=O)[nH]1)N)F       3.21100    1.415310    0.982400   5.0260   65.28 -0.2250 -0.0369  0.1880  1072.7882  0.090166 -494.100678 -494.092991 -494.092047 -494.132947  28.628 -1366.467363 -1373.197397 -1380.308329 -1276.481318
132924  gdb_132925             c1c(c(nc(=O)o1)N)F       3.22035    1.437270    0.993750   5.8991   61.44 -0.2488 -0.0541  0.1947  1049.6041  0.077121 -513.965865 -513.958342 -513.957398 -513.998063  27.735 -1294.141931 -1300.086324 -1306.604260 -1210.848897
132925  gdb_132926       [O-]C1=CC(=[NH2+])NC=C1F       3.18996    1.333330    0.941980   7.6977   69.37 -0.2148 -0.0128  0.2020  1132.4650  0.102087 -478.019446 -478.011780 -478.010836 -478.051421  29.468 -1464.097724 -1471.730116 -1479.434044 -1367.549816
132926  gdb_132927               FC1=CNC(=N)C=C1F       3.10367    1.349150    0.940380   1.3336   66.94 -0.1998 -0.0417  0.1580  1107.0262  0.089488 -502.024588 -502.017443 -502.016499 -502.056313  27.424 -1370.764545 -1377.835316 -1384.946248 -1280.832465
132927  gdb_132928               FC1=CNC(=N)N=C1F       3.14339    1.415930    0.976200   3.3868   62.31 -0.2187 -0.0590  0.1597  1059.8618  0.077993 -518.086564 -518.079584 -518.078639 -518.118327  26.207 -1261.050872 -1267.336002 -1273.853310 -1177.520011
132928  gdb_132929            c1c(c(c[nH]c1=O)O)F       3.15193    1.362640    0.951350   4.8923   65.28 -0.2099 -0.0394  0.1704  1102.4367  0.089376 -497.907042 -497.899623 -497.898679 -497.938900  28.223 -1405.834141 -1412.732975 -1419.843907 -1315.950379
132929  gdb_132930            c1c(c(c[nH]c1=O)F)F       3.12256    1.348090    0.941590   2.9973   61.28 -0.2263 -0.0496  0.1767  1084.3265  0.077315 -521.930065 -521.923142 -521.922197 -521.961628  26.251 -1323.721450 -1330.042976 -1336.560285 -1240.425278
132930  gdb_132931               FC1=COC(=N)C=C1F       3.11194    1.373490    0.952910   1.9222   62.98 -0.2241 -0.0574  0.1667  1080.9619  0.076258 -521.887261 -521.880220 -521.879276 -521.919038  26.508 -1296.861555 -1303.109035 -1309.626971 -1213.699670
132931  gdb_132932               FC1=COC(=N)N=C1F       3.15360    1.439170    0.988200   2.4047   58.10 -0.2461 -0.0775  0.1685  1035.4754  0.064845 -537.945836 -537.938948 -537.938004 -537.977801  25.243 -1185.013723 -1190.468032 -1196.392972 -1108.347184
132932  gdb_132933               c1c(c(coc1=O)F)F       3.13612    1.370610    0.953770   2.5454   57.55 -0.2487 -0.0702  0.1785  1059.2843  0.064157 -541.791814 -541.784967 -541.784022 -541.823438  25.430 -1249.238642 -1254.719306 -1260.643618 -1172.718312
132933  gdb_132934             c1c(c(nc(=O)o1)F)F       3.18367    1.434300    0.988820   4.0411   53.04 -0.2747 -0.0892  0.1855  1015.4831  0.052453 -557.849770 -557.843043 -557.842099 -557.881536  24.359 -1137.002382 -1141.669167 -1147.001111 -1066.948533
132934  gdb_132935               FC1=CNC(=N)NC1=O       3.19232    1.401500    0.973920   2.9325   65.53 -0.2254 -0.0409  0.1845  1083.0054  0.090853 -494.087322 -494.080019 -494.079075 -494.119272  27.675 -1358.086353 -1365.057351 -1372.168283 -1267.900132
132935  gdb_132936               FC1=CNC(=O)NC1=N       3.21506    1.401740    0.976150   3.6253   65.33 -0.2328 -0.0367  0.1961  1076.2960  0.091292 -494.097780 -494.090573 -494.089629 -494.129604  27.364 -1364.648842 -1371.680081 -1378.791013 -1274.383555
132936  gdb_132937      c1c(c(=O)[nH]c(=O)[nH]1)F       3.20908    1.404200    0.976790   3.7995   59.94 -0.2473 -0.0484  0.1990  1059.6950  0.079008 -513.996136 -513.989108 -513.988164 -514.027850  26.300 -1313.137256 -1319.392266 -1325.910202 -1229.540507
132937  gdb_132938               FC1=COC(=N)NC1=N       3.22094    1.425790    0.988310   2.7179   66.45 -0.2473 -0.0429  0.2044  1072.8543  0.090385 -494.055698 -494.048448 -494.047504 -494.087757  27.359 -1338.242009 -1345.246264 -1352.357196 -1248.124186
132938  gdb_132939               FC1=COC(=N)NC1=O       3.21093    1.430020    0.989390   2.9779   60.95 -0.2543 -0.0549  0.1993  1055.8846  0.078017 -513.953130 -513.946025 -513.945081 -513.985090  26.385 -1286.150604 -1292.357296 -1298.875232 -1202.708222
132939  gdb_132940               FC1=COC(=N)OC1=O       3.23856    1.463260    1.007880   1.9700   57.33 -0.2698 -0.0739  0.1959  1027.7075  0.064744 -533.816573 -533.809503 -533.808559 -533.848898  25.502 -1212.730796 -1218.070898 -1223.995838 -1136.255019
132940  gdb_132941               FC1=COC(=O)NC1=N       3.23867    1.424230    0.989220   2.5308   60.96 -0.2610 -0.0509  0.2102  1051.6805  0.078500 -513.961887 -513.954899 -513.953955 -513.993652  26.075 -1291.645700 -1297.925810 -1304.443746 -1208.080954
132941  gdb_132942               FC1=COC(=O)OC1=N       3.24337    1.458680    1.006160   1.7701   57.60 -0.2715 -0.0634  0.2082  1025.3851  0.064976 -533.823149 -533.816177 -533.815233 -533.855146  25.323 -1216.857295 -1222.258893 -1228.183833 -1140.175695
132942  gdb_132943               CC1=CNC=C(F)C1=N       2.36073    1.738580    1.007360   5.4365   77.90 -0.1923 -0.0059  0.1864  1110.1875  0.125348 -442.072522 -442.064517 -442.063573 -442.104824  30.700 -1633.736624 -1642.934024 -1651.823944 -1524.278974
132943  gdb_132944              Cc1c[nH]cc(c1=O)F       2.37599    1.742790    1.011560   6.7422   72.34 -0.2151 -0.0186  0.1965  1092.2333  0.112988 -461.969004 -461.961111 -461.960167 -462.001371  29.693 -1581.049086 -1589.428214 -1597.725138 -1478.369788
132944  gdb_132945               CC1=COC=C(F)C1=N       2.37521    1.749540    1.013700   2.5355   72.71 -0.2233 -0.0297  0.1936  1090.2130  0.112926 -461.936616 -461.928947 -461.928003 -461.968760  29.099 -1560.725325 -1569.245014 -1577.541938 -1457.906092
132945  gdb_132946                 Cc1cocc(c1=O)F       2.39264    1.751360    1.017490   4.0496   67.45 -0.2470 -0.0446  0.2024  1072.8747  0.100331 -481.830498 -481.822840 -481.821896 -481.862789  28.330 -1506.406263 -1514.044303 -1521.748231 -1410.416839
132946  gdb_132947               NC1=CNC=C(F)C1=N       2.36888    1.788650    1.020190   5.0585   76.10 -0.1757 -0.0050  0.1708  1071.5928  0.114493 -458.123671 -458.115909 -458.114965 -458.155533  30.564 -1517.228911 -1525.689615 -1533.986539 -1413.872531
132947  gdb_132948          c1c(c(=O)c(c[nH]1)F)N       2.38455    1.794240    1.024930   6.5291   70.54 -0.1935 -0.0182  0.1753  1053.2403  0.102314 -478.020198 -478.012652 -478.011708 -478.051943  29.398 -1464.569610 -1472.277304 -1479.981232 -1367.877376
132948  gdb_132949               NC1=COC=C(F)C1=N       2.38305    1.801340    1.026880   2.3115   70.84 -0.2022 -0.0290  0.1732  1051.6166  0.102069 -477.986863 -477.979450 -477.978505 -478.018552  28.961 -1443.651598 -1451.442750 -1459.146050 -1346.924223
132949  gdb_132950             c1c(c(=O)c(co1)F)N       2.40100    1.804600    1.031260   3.9596   65.63 -0.2184 -0.0442  0.1742  1033.8508  0.089597 -497.880789 -497.873464 -497.872520 -497.912474  28.083 -1389.360147 -1396.317967 -1403.428899 -1299.367826
132950  gdb_132951               OC1=CNC=C(F)C1=N       2.39113    1.766760    1.016030   6.5835   71.42 -0.1855 -0.0074  0.1782  1057.5862  0.101597 -477.989354 -477.981602 -477.980657 -478.021402  29.698 -1445.214723 -1452.793149 -1460.496450 -1348.712624
132951  gdb_132952               FC1=CNC=C(F)C1=N       2.39575    1.729030    1.004250   6.3056   67.36 -0.2002 -0.0170  0.1831  1040.6180  0.089505 -502.014824 -502.007532 -502.006588 -502.046592  27.800 -1364.637547 -1371.616075 -1378.727007 -1274.732450
132952  gdb_132953               FC1=COC=C(F)C1=N       2.40851    1.743070    1.011230   3.4611   62.47 -0.2325 -0.0424  0.1901  1020.4730  0.077146 -521.876608 -521.869712 -521.868768 -521.908152  26.083 -1290.176702 -1296.515170 -1303.033106 -1206.868607
132953  gdb_132954             c1c(c(=O)c(co1)F)F       2.42780    1.741070    1.013940   4.5851   57.10 -0.2571 -0.0587  0.1984  1004.2561  0.064657 -541.769498 -541.762679 -541.761735 -541.801047  25.252 -1235.235151 -1240.733385 -1246.658325 -1158.667758
132954  gdb_132955               CN1C(=N)C=CN=C1F       2.39961    1.945860    1.081710   0.7118   71.76 -0.2214 -0.0349  0.1865  1029.9062  0.114395 -458.140507 -458.132963 -458.132019 -458.172754  28.218 -1527.793652 -1536.391153 -1544.688077 -1424.678863
132955  gdb_132956               CN1C(=N)C=NC=C1F       2.34269    1.943770    1.069360   1.3588   73.88 -0.2081 -0.0493  0.1589  1037.6441  0.113614 -458.118799 -458.111151 -458.110207 -458.151115  28.639 -1514.171687 -1522.703927 -1531.000851 -1411.100196
132956  gdb_132957               CN1C(=N)N=CN=C1F       2.47585    1.963610    1.102570   1.5718   67.16 -0.2423 -0.0519  0.1904   998.3413  0.102776 -474.198929 -474.191484 -474.190539 -474.231266  27.124 -1415.849812 -1423.620256 -1431.323556 -1319.168873
132957  gdb_132958                 Cn1c(=O)cccc1F       2.34971    1.904570    1.058950   2.8809   72.11 -0.2162 -0.0362  0.1800  1044.7668  0.112976 -461.982751 -461.975011 -461.974067 -462.015464  28.699 -1589.675452 -1598.150589 -1606.447513 -1487.213273
132958  gdb_132959                 Cn1c(=O)ccnc1F       2.41517    1.941170    1.083550   0.9976   66.58 -0.2474 -0.0465  0.2009  1010.9490  0.101871 -478.045290 -478.037807 -478.036863 -478.077639  27.340 -1480.315066 -1488.062292 -1495.766220 -1384.001847
132959  gdb_132960                 Cn1c(=O)cncc1F       2.36101    1.937250    1.071310   2.9612   68.56 -0.2308 -0.0604  0.1704  1018.7139  0.101074 -478.023085 -478.015434 -478.014490 -478.055925  27.738 -1466.381229 -1474.023034 -1481.726962 -1370.376117
132960  gdb_132961                 Cn1c(=O)ncnc1F       2.49180    1.960380    1.104850   3.1895   61.97 -0.2754 -0.0641  0.2113   979.9061  0.089968 -494.100111 -494.092586 -494.091642 -494.133488  26.338 -1366.111566 -1372.943256 -1380.054188 -1276.820800
132961  gdb_132962               CN1C(F)=CC=NC1=N       2.41073    1.925010    1.077460   2.8952   73.11 -0.2122 -0.0426  0.1696  1031.6641  0.113886 -458.131770 -458.124132 -458.123187 -458.164184  28.480 -1522.311106 -1530.849621 -1539.145918 -1419.301111
132962  gdb_132963                 Cn1c(ccnc1=O)F       2.42973    1.918990    1.079500   4.5704   67.69 -0.2399 -0.0538  0.1860  1013.1098  0.101131 -478.034708 -478.027004 -478.026060 -478.068087  27.642 -1473.674766 -1481.283313 -1488.987241 -1378.007881
132963  gdb_132964                 Cn1cc(ccc1=O)F       3.20770    1.339600    0.950530   2.5872   72.39 -0.2118 -0.0455  0.1663  1137.2050  0.112902 -461.974365 -461.966630 -461.965686 -462.006915  28.827 -1584.413162 -1592.891436 -1601.188360 -1481.848698
132964  gdb_132965               CN1C=C(F)C=NC1=N       3.21532    1.375470    0.969130   2.9258   73.90 -0.2049 -0.0573  0.1476  1123.6488  0.113539 -458.119551 -458.111870 -458.110926 -458.151941  28.746 -1514.643574 -1523.155106 -1531.452030 -1411.618519
132965  gdb_132966                 Cn1cc(cnc1=O)F       3.26298    1.373810    0.972600   4.6923   68.31 -0.2319 -0.0658  0.1660  1102.3346  0.101088 -478.022436 -478.014847 -478.013903 -478.054892  27.804 -1465.973976 -1473.654686 -1481.358614 -1369.727900
132966  gdb_132967               CN1C=C(F)N=CC1=N       3.25873    1.368140    0.969360   2.0864   74.48 -0.2016 -0.0617  0.1399  1123.9805  0.113359 -458.118374 -458.110723 -458.109779 -458.150662  28.783 -1513.904996 -1522.435353 -1530.732277 -1410.815935
132967  gdb_132968                 Cn1cc(ncc1=O)F       3.28802    1.369710    0.972750   3.5031   68.86 -0.2249 -0.0702  0.1547  1102.3693  0.101031 -478.022830 -478.015234 -478.014290 -478.055400  27.799 -1466.221214 -1473.897532 -1481.601460 -1370.046675
132968  gdb_132969             CN1C=CC(=N)C(F)=C1       3.05622    1.367030    0.950740   6.0683   80.44 -0.1916 -0.0089  0.1827  1174.5209  0.125390 -442.061135 -442.053137 -442.052193 -442.093979  29.835 -1626.591179 -1635.792971 -1644.682891 -1517.473639
132969  gdb_132970               Cn1ccc(=O)c(c1)F       3.05038    1.371380    0.951940   7.4726   73.89 -0.2150 -0.0203  0.1948  1154.8260  0.112964 -461.957632 -461.949706 -461.948762 -461.990763  28.942 -1573.913054 -1582.271474 -1590.568398 -1471.713173
132970  gdb_132971             CN1C=NC(=N)C(F)=C1       3.06872    1.410900    0.972470   6.7645   75.72 -0.2090 -0.0189  0.1901  1138.6124  0.113690 -458.116957 -458.109103 -458.108159 -458.149771  28.782 -1513.015815 -1521.418788 -1529.715712 -1410.256824
132971  gdb_132972               Cn1cc(c(=O)nc1)F       3.09856    1.409960    0.975000   8.1413   69.09 -0.2358 -0.0308  0.2050  1118.1340  0.101344 -478.014024 -478.006314 -478.005369 -478.046750  27.864 -1460.695370 -1468.300151 -1476.003452 -1364.618722
132972  gdb_132973               CN1C=CC(=N)N=C1F       3.24634    1.428520    0.998240   5.8623   74.02 -0.2140 -0.0188  0.1952  1112.2499  0.113644 -458.132002 -458.124014 -458.123070 -458.166301  28.669 -1522.456688 -1530.775575 -1539.072499 -1420.629548
132973  gdb_132974                 Cn1ccc(=O)cc1F       3.23074    1.355890    0.960830   6.3910   72.74 -0.2200 -0.0149  0.2051  1138.2832  0.112941 -461.964885 -461.957031 -461.956087 -461.997744  28.878 -1578.464377 -1586.867977 -1595.164901 -1476.093813
132974  gdb_132975                 Cn1ccc(=O)nc1F       3.28241    1.420930    0.997880   7.5185   67.68 -0.2418 -0.0307  0.2110  1092.0716  0.101371 -478.029557 -478.021823 -478.020879 -478.062604  27.725 -1470.442467 -1478.032189 -1485.736117 -1374.567250
132975  gdb_132976               CN1C=NC(=N)C=C1F       3.25564    1.393800    0.982000   5.8255   74.61 -0.2107 -0.0206  0.1901  1124.1460  0.113669 -458.123564 -458.115730 -458.114786 -458.156308  28.717 -1517.161767 -1525.577290 -1533.874214 -1414.358850
132976  gdb_132977               CN1C=NC(=N)N=C1F       3.29069    1.459700    1.017650   6.5432   69.37 -0.2354 -0.0359  0.1995  1079.4013  0.102023 -474.185250 -474.177523 -474.176579 -474.218217  27.570 -1407.266116 -1414.859603 -1422.563531 -1310.980508
132977  gdb_132978                 Cn1cnc(=O)cc1F       3.27605    1.389310    0.981620   7.0955   68.14 -0.2379 -0.0280  0.2099  1103.0623  0.101313 -478.021530 -478.013869 -478.012925 -478.054131  27.776 -1465.405452 -1473.040982 -1480.744910 -1369.250366
132978  gdb_132979                 Cn1cnc(=O)nc1F       3.32714    1.453720    1.018190   7.9801   63.11 -0.2600 -0.0460  0.2140  1059.1929  0.089655 -494.084573 -494.077001 -494.076057 -494.117487  26.665 -1356.361331 -1363.163529 -1370.274461 -1266.780029
132979  gdb_132980                 Cn1ccc(cc1=O)F       3.33395    1.319940    0.951150   4.0026   71.91 -0.2203 -0.0349  0.1855  1140.1047  0.113034 -461.983534 -461.975820 -461.974876 -462.016067  28.757 -1590.166792 -1598.658244 -1606.955168 -1487.591661
132980  gdb_132981               CN1C=CC(F)=NC1=N       3.34291    1.383650    0.984550   4.2733   72.86 -0.2150 -0.0434  0.1716  1113.0483  0.114033 -458.141709 -458.134130 -458.133186 -458.173962  28.470 -1528.547918 -1537.123456 -1545.420380 -1425.436894
132981  gdb_132982                 Cn1ccc(nc1=O)F       3.38617    1.386730    0.989870   6.0029   67.39 -0.2442 -0.0520  0.1922  1092.2961  0.101572 -478.044344 -478.036843 -478.035899 -478.076684  27.529 -1479.721443 -1487.457374 -1495.161302 -1383.402576
132982  gdb_132983               CN1C=NC(F)=CC1=N       3.37853    1.352760    0.971790   1.9574   72.24 -0.2188 -0.0389  0.1799  1122.7236  0.114369 -458.140846 -458.133366 -458.132422 -458.172895  28.234 -1528.006378 -1536.644039 -1544.940963 -1424.767342
132983  gdb_132984                 Cn1cnc(cc1=O)F       3.40426    1.357020    0.976140   3.1347   67.00 -0.2463 -0.0472  0.1991  1101.9182  0.101828 -478.045511 -478.038044 -478.037100 -478.077785  27.382 -1480.453746 -1488.211012 -1495.914940 -1384.093464
132984  gdb_132985               CN1C=NC(F)=NC1=N       3.41399    1.421490    1.009900   3.7669   67.37 -0.2424 -0.0552  0.1872  1076.2150  0.102870 -474.203778 -474.196435 -474.195491 -474.235858  27.043 -1418.892603 -1426.727053 -1434.430981 -1322.050394
132985  gdb_132986                 Cn1cnc(nc1=O)F       3.45444    1.424520    1.014970   5.2499   62.19 -0.2772 -0.0646  0.2126  1056.0195  0.090266 -494.104884 -494.097572 -494.096628 -494.137133  26.215 -1369.106666 -1376.072016 -1383.182948 -1279.108071
132986  gdb_132987               CN1C=CC=C(F)C1=N       2.43266    1.795550    1.039680   3.1504   77.58 -0.1919 -0.0271  0.1648  1081.2605  0.125616 -442.074335 -442.066612 -442.065668 -442.106494  29.641 -1634.874298 -1644.248655 -1653.138575 -1525.326914
132987  gdb_132988                 Cn1cccc(c1=O)F       2.44837    1.801760    1.044660   4.7089   72.24 -0.2137 -0.0352  0.1785  1063.2008  0.113125 -461.976537 -461.968821 -461.967877 -462.008999  28.725 -1585.776111 -1594.266308 -1602.563232 -1483.156427
132988  gdb_132989               CN1C=CN=C(F)C1=N       2.51481    1.816390    1.061570   3.4365   73.22 -0.2079 -0.0455  0.1624  1049.1011  0.113930 -458.128442 -458.120858 -458.119914 -458.160609  28.577 -1520.222756 -1528.795157 -1537.092081 -1417.057767
132989  gdb_132990                 Cn1ccnc(c1=O)F       2.53219    1.822020    1.066610   5.0993   67.98 -0.2299 -0.0545  0.1754  1031.4075  0.101399 -478.028731 -478.021138 -478.020194 -478.061286  27.683 -1469.924145 -1477.602345 -1485.306273 -1373.740193
132990  gdb_132991               CN1C=NC=C(F)C1=N       2.46391    1.817160    1.052660   1.7996   72.39 -0.2173 -0.0370  0.1802  1053.8198  0.114308 -458.129785 -458.122235 -458.121291 -458.161851  28.376 -1521.065501 -1529.659237 -1537.956161 -1417.837133
132991  gdb_132992                 Cn1cncc(c1=O)F       2.48040    1.821420    1.057120   3.3731   67.34 -0.2404 -0.0462  0.1941  1036.3766  0.101738 -478.030373 -478.022831 -478.021886 -478.062667  27.531 -1470.954515 -1478.664718 -1486.368018 -1374.606783
132992  gdb_132993              CN=c1cc([nH]cn1)F       3.95831    1.109790    0.871420   4.6849   76.15 -0.2062 -0.0214  0.1848  1244.8638  0.112641 -458.120667 -458.112497 -458.111553 -458.153911  29.555 -1515.343874 -1523.548554 -1531.845478 -1412.854711
132993  gdb_132994               CN=C1C=C(F)OC=N1       4.10980    1.113260    0.880720   1.8932   71.43 -0.2320 -0.0384  0.1937  1220.5578  0.100475 -477.991431 -477.983731 -477.982787 -478.024152  27.857 -1446.518059 -1454.129116 -1461.833044 -1350.438274
132994  gdb_132995               CN=C1C=CNC(F)=C1       3.77123    1.096860    0.854260   4.7225   79.96 -0.1926 -0.0129  0.1796  1279.3687  0.124325 -442.062481 -442.054248 -442.053304 -442.095423  30.621 -1627.435806 -1636.490134 -1645.380054 -1518.379762
132995  gdb_132996              CN=c1cc[nH]c(n1)F       2.89950    1.347060    0.924990   4.7606   75.54 -0.2102 -0.0175  0.1927  1185.8340  0.113011 -458.130408 -458.122336 -458.121392 -458.163595  29.339 -1521.456439 -1529.722615 -1538.019539 -1418.931508
132996  gdb_132997                 CN=c1ccoc(c1)F       3.91056    1.099420    0.862800   2.5886   74.99 -0.2195 -0.0319  0.1876  1255.2879  0.112067 -461.930506 -461.922599 -461.921654 -461.963673  28.863 -1556.891245 -1565.261587 -1573.557884 -1454.713954
132997  gdb_132998               CN=C1C=COC(F)=N1       3.01028    1.343060    0.934040   2.2569   70.82 -0.2379 -0.0324  0.2055  1162.8078  0.100740 -477.997669 -477.990011 -477.989067 -478.030432  27.667 -1450.432460 -1458.069872 -1465.773800 -1354.379030
132998  gdb_132999               CN=C1N=CNC(F)=N1       3.95620    1.170180    0.908100   5.7684   71.03 -0.2295 -0.0375  0.1920  1191.9203  0.101121 -474.181956 -474.174007 -474.173063 -474.215259  28.304 -1405.199101 -1412.653281 -1420.357209 -1309.124336
132999  gdb_133000                 CN=c1ncoc(n1)F       4.10361    1.173500    0.917680   3.4326   66.49 -0.2568 -0.0525  0.2043  1168.3631  0.088830 -494.051715 -494.044188 -494.043244 -494.084432  26.735 -1335.742640 -1342.573076 -1349.684008 -1246.037719
133000  gdb_133001                CN=c1cc[nH]cc1F       2.49787    1.542000    0.959150   5.7480   80.74 -0.1890 -0.0094  0.1796  1167.3753  0.124804 -442.056002 -442.047904 -442.046960 -442.088641  30.438 -1623.370176 -1632.509217 -1641.399137 -1514.123996
133001  gdb_133002                   CN=c1ccocc1F       2.53268    1.535170    0.961570   3.2387   75.46 -0.2183 -0.0328  0.1854  1149.0142  0.112231 -461.920025 -461.912158 -461.911214 -461.952815  28.921 -1550.314323 -1558.709766 -1567.006690 -1447.900461
133002  gdb_133003                 CN=C1N=CNC=C1F       2.52400    1.590640    0.981620   5.7171   76.80 -0.2040 -0.0162  0.1879  1132.4967  0.113005 -458.114362 -458.106257 -458.105313 -458.147574  29.420 -1511.387429 -1519.632898 -1527.929822 -1408.878187
133003  gdb_133004                 CN=C1N=COC=C1F       2.55453    1.585510    0.984230   2.7915   71.75 -0.2325 -0.0356  0.1969  1114.1848  0.100573 -477.980934 -477.973194 -477.972250 -478.013702  27.942 -1439.931097 -1447.517053 -1455.220981 -1343.880805
133004  gdb_133005               CN=C1NC(F)=CC=C1       2.71431    1.379900    0.920130   2.0828   79.95 -0.1936 -0.0256  0.1679  1201.7750  0.124657 -442.071367 -442.063475 -442.062531 -442.103769  30.073 -1633.011851 -1642.280159 -1651.170079 -1523.616952
133005  gdb_133006               CN=C1NC(F)=CC=N1       3.72456    1.162320    0.890740   2.6000   76.17 -0.2066 -0.0454  0.1611  1225.0229  0.113019 -458.127749 -458.119788 -458.118843 -458.160849  28.987 -1519.787892 -1528.123722 -1536.420018 -1417.208369
133006  gdb_133007               CN=C1NC(F)=CN=C1       3.63260    1.160480    0.884390   0.9792   76.87 -0.2059 -0.0545  0.1514  1230.5545  0.112872 -458.113070 -458.105163 -458.104219 -458.145831  29.098 -1510.576688 -1518.946403 -1527.243327 -1407.784439
133007  gdb_133008               CN=C1NC(F)=NC=C1       2.86855    1.374820    0.934870   1.5742   74.09 -0.2195 -0.0348  0.1847  1170.6294  0.113497 -458.134704 -458.126997 -458.126053 -458.167115  28.671 -1524.152218 -1532.647434 -1540.944358 -1421.140340
133008  gdb_133009               CN=C1NC(F)=NC=N1       3.95043    1.169080    0.907160   1.0503   70.04 -0.2347 -0.0546  0.1802  1191.1679  0.102019 -474.194593 -474.186908 -474.185964 -474.227367  27.540 -1413.128933 -1420.748774 -1428.452702 -1316.722215
133009  gdb_133010                 CN=c1cccc(o1)F       2.69716    1.449530    0.948380   1.9548   76.14 -0.2106 -0.0427  0.1678  1162.6140  0.111689 -461.941909 -461.933940 -461.932996 -461.975008  29.088 -1564.046730 -1572.378167 -1580.675091 -1461.826769
133010  gdb_133011               CN=C1OC(F)=CC=N1       2.75648    1.475820    0.966980   3.0452   71.70 -0.2330 -0.0620  0.1711  1128.4063  0.099569 -477.992730 -477.984791 -477.983847 -478.026064  28.313 -1447.333193 -1454.794275 -1462.498203 -1351.638071
133011  gdb_133012               CN=C1OC(F)=CN=C1       2.76558    1.447200    0.955690   1.2651   72.04 -0.2290 -0.0667  0.1623  1138.8178  0.099831 -477.982934 -477.975048 -477.974104 -478.016272  28.087 -1441.186115 -1448.680455 -1456.384383 -1345.493503
133012  gdb_133013                 CN=c1ccnc(o1)F       2.84885    1.442270    0.963250   0.5329   70.51 -0.2370 -0.0532  0.1838  1132.5279  0.100323 -478.003973 -477.996114 -477.995170 -478.037507  27.840 -1454.388277 -1461.899560 -1469.603488 -1358.818656
133013  gdb_133014               CN=C1OC(F)=NC=N1       2.91952    1.467790    0.982720   1.4720   65.90 -0.2619 -0.0727  0.1892  1098.5873  0.088283 -494.057554 -494.049705 -494.048760 -494.091839  27.019 -1339.406665 -1346.035043 -1353.145347 -1250.685678
133014  gdb_133015               CN=C1NC=C(F)C=N1       5.01069    1.008390    0.843820   2.6837   76.59 -0.1989 -0.0597  0.1392  1277.9204  0.112852 -458.114285 -458.106240 -458.105296 -458.147559  29.200 -1511.339111 -1519.622230 -1527.919154 -1408.868774
133015  gdb_133016              CN=c1cnc(c[nH]1)F       4.96177    1.011820    0.844890   1.8989   77.24 -0.1986 -0.0665  0.1321  1275.6984  0.112902 -458.111497 -458.103593 -458.102648 -458.144293  29.113 -1509.589616 -1517.961214 -1526.257510 -1406.819330
133016  gdb_133017               CN=C1OC=C(F)C=C1       4.77211    1.030240    0.851790   1.2879   76.06 -0.2098 -0.0540  0.1558  1266.2000  0.111554 -461.929144 -461.921174 -461.920229 -461.962092  29.260 -1556.036577 -1564.367387 -1572.663683 -1453.721862
133017  gdb_133018               CN=C1OC=C(F)C=N1       4.90774    1.056250    0.873900   3.1073   71.67 -0.2291 -0.0757  0.1534  1225.8007  0.099453 -477.974471 -477.966567 -477.965623 -478.007677  28.409 -1435.875506 -1443.358551 -1451.062479 -1340.100063
133018  gdb_133019               CN=C1OC=C(F)N=C1       5.03030    1.045010    0.869930   1.9778   72.10 -0.2260 -0.0784  0.1477  1230.7004  0.099768 -477.978019 -477.970182 -477.969237 -478.011079  28.166 -1438.101908 -1445.626996 -1453.330297 -1342.234848
133019  gdb_133020               CN=C1NC=CC(F)=N1       2.85968    1.363770    0.928690   4.0071   75.33 -0.2077 -0.0454  0.1623  1182.2735  0.113440 -458.137420 -458.129512 -458.128568 -458.170483  28.853 -1525.856532 -1534.225620 -1542.522544 -1423.253790
133020  gdb_133021              CN=c1cc(nc[nH]1)F       3.98592    1.121950    0.880380   3.7721   74.57 -0.2149 -0.0411  0.1738  1231.4444  0.113489 -458.132516 -458.124799 -458.123855 -458.164950  28.640 -1522.779228 -1531.268170 -1539.565094 -1419.781783
133021  gdb_133022               CN=C1NC=NC(F)=N1       3.03967    1.358200    0.944210   3.3946   69.69 -0.2330 -0.0572  0.1758  1150.7179  0.102312 -474.198404 -474.190768 -474.189824 -474.231203  27.347 -1415.520369 -1423.170959 -1430.874887 -1319.129340
133022  gdb_133023               CN=C1OC=CC(F)=C1       3.86320    1.126710    0.877050   2.7267   75.58 -0.2122 -0.0444  0.1678  1237.6140  0.111583 -461.937917 -461.929903 -461.928959 -461.971074  29.234 -1561.541714 -1569.844913 -1578.141837 -1459.358148
133023  gdb_133024               CN=C1OC=CC(F)=N1       3.85424    1.192740    0.916050   4.5782   70.53 -0.2359 -0.0622  0.1737  1182.6063  0.099850 -477.997011 -477.989112 -477.988168 -478.030384  28.189 -1450.019559 -1457.505742 -1465.209670 -1354.348910
133024  gdb_133025                 CN=c1cc(nco1)F       4.09986    1.133260    0.892780   1.8287   70.68 -0.2327 -0.0580  0.1747  1204.6556  0.100181 -478.000826 -477.992942 -477.991998 -478.034288  27.967 -1452.413506 -1459.909101 -1467.613029 -1356.798705
133025  gdb_133026               CN=C1OC=NC(F)=N1       4.05258    1.189430    0.924780   3.6441   66.05 -0.2581 -0.0743  0.1838  1160.1118  0.088517 -494.058377 -494.050600 -494.049656 -494.092033  26.965 -1339.923105 -1346.596663 -1353.707595 -1250.807415
133026  gdb_133027              CN=c1c(ccc[nH]1)F       2.46421    1.606850    0.978620   4.2181   80.19 -0.1913 -0.0262  0.1651  1149.5840  0.124867 -442.065564 -442.057658 -442.056714 -442.097955  30.029 -1629.370417 -1638.629939 -1647.519859 -1519.968615
133027  gdb_133028              CN=c1c(ncc[nH]1)F       3.08531    1.507010    1.018900   2.9883   76.47 -0.2023 -0.0478  0.1545  1099.5117  0.113183 -458.119719 -458.111802 -458.110857 -458.152586  29.082 -1514.748995 -1523.112435 -1531.408732 -1412.023262
133028  gdb_133029              CN=c1c(cnc[nH]1)F       2.52061    1.602510    0.985760   3.5852   74.99 -0.2146 -0.0366  0.1780  1124.5478  0.113467 -458.119798 -458.112040 -458.111096 -458.152197  28.755 -1514.798568 -1523.261782 -1531.558706 -1411.779161
133029  gdb_133030                 CN=C1OC=CC=C1F       2.46208    1.647880    0.993250   3.3367   76.01 -0.2103 -0.0442  0.1661  1123.4024  0.111761 -461.932101 -461.924108 -461.923164 -461.965193  29.115 -1557.892121 -1566.208498 -1574.505422 -1455.667768
133030  gdb_133031                 CN=C1OC=CN=C1F       2.56882    1.657800    1.013910   3.3991   71.03 -0.2312 -0.0629  0.1684  1090.0215  0.100108 -477.985836 -477.977970 -477.977026 -478.019134  28.029 -1443.007146 -1450.514036 -1458.217964 -1347.289433
133031  gdb_133032                 CN=C1OC=NC=C1F       2.51667    1.643230    1.000310   1.8798   70.97 -0.2335 -0.0558  0.1777  1098.9762  0.100151 -477.988124 -477.980152 -477.979208 -478.022209  28.027 -1444.442887 -1451.883261 -1459.587189 -1349.219024
133032  gdb_133033                  CCc1ccc(cc1)F       4.45194    0.925720    0.821910   1.5845   82.39 -0.2330 -0.0069  0.2260  1390.5830  0.148219 -409.993025 -409.984891 -409.983947 -410.026450  30.907 -1881.059884 -1891.954695 -1902.030607 -1759.552179
133033  gdb_133034                  CCc1ccc(nc1)F       4.59688    0.948760    0.842310   3.3278   77.91 -0.2487 -0.0292  0.2195  1348.6343  0.136823 -426.048525 -426.040566 -426.039621 -426.081821  29.693 -1767.282462 -1777.397907 -1786.880196 -1652.071182
133034  gdb_133035                  CCc1cnc(cn1)F       4.72359    0.981540    0.864060   1.8129   74.46 -0.2614 -0.0555  0.2060  1303.0733  0.124877 -442.093558 -442.085728 -442.084784 -442.126783  28.795 -1646.936904 -1656.244117 -1665.134037 -1538.058444
133035  gdb_133036                  CCc1cnc(nc1)F       4.71214    0.971460    0.866320   4.0485   73.17 -0.2632 -0.0500  0.2132  1306.8447  0.125287 -442.101657 -442.093839 -442.092895 -442.134966  28.544 -1652.019099 -1661.333843 -1670.223763 -1543.193351
133036  gdb_133037                  CCc1ccc(cn1)F       4.54572    0.962150    0.844850   1.7605   78.49 -0.2474 -0.0298  0.2176  1341.5960  0.136582 -426.041290 -426.033301 -426.032357 -426.074655  29.863 -1762.742434 -1772.839054 -1782.321970 -1647.574453
133037  gdb_133038                  CCc1ncc(cn1)F       4.65229    0.985130    0.876710   0.3266   74.04 -0.2519 -0.0480  0.2038  1294.6926  0.124792 -442.090868 -442.082960 -442.082016 -442.124506  28.911 -1645.248904 -1654.507172 -1663.397092 -1536.629606
133038  gdb_133039                  CCc1cnc(cn1)F       4.72358    0.981540    0.864060   1.8129   74.46 -0.2614 -0.0555  0.2060  1303.0727  0.124877 -442.093558 -442.085728 -442.084784 -442.126783  28.795 -1646.936904 -1656.244117 -1665.134037 -1538.058444
133039  gdb_133040                  CNc1ccc(cc1)F       4.83486    0.950750    0.800310   2.9564   80.99 -0.1915 -0.0016  0.1899  1363.2912  0.136900 -426.035368 -426.027330 -426.026385 -426.067950  30.861 -1759.026326 -1769.092198 -1778.574487 -1643.367005
133040  gdb_133041                  CNc1ccc(nc1)F       4.89852    0.983200    0.824680   4.5182   76.71 -0.2048 -0.0234  0.1814  1316.5452  0.125496 -442.090162 -442.082308 -442.081364 -442.122651  29.650 -1644.805883 -1654.098036 -1662.987956 -1535.465577
133041  gdb_133042                  CNc1cnc(cn1)F       5.10205    1.005530    0.845600   3.5620   73.74 -0.2131 -0.0453  0.1678  1276.0050  0.113483 -458.142539 -458.134691 -458.133747 -458.175262  28.813 -1529.068751 -1537.475489 -1545.772413 -1426.252656
133042  gdb_133043                  CNc1cnc(nc1)F       5.13879    1.001010    0.843940   5.3988   72.22 -0.2186 -0.0441  0.1745  1277.9429  0.113827 -458.143059 -458.135321 -458.134377 -458.175583  28.545 -1529.395055 -1537.870819 -1546.167743 -1426.454086
133043  gdb_133044                  CNc1ccc(cn1)F       5.02661    0.974960    0.822320   2.7811   77.46 -0.2010 -0.0205  0.1804  1319.7644  0.125269 -442.090970 -442.082994 -442.082050 -442.123704  29.820 -1645.312910 -1654.528507 -1663.418427 -1536.126344
133044  gdb_133045                  CNc1ncc(cn1)F       5.08121    1.017020    0.852220   1.5605   73.22 -0.2136 -0.0375  0.1761  1266.8259  0.113493 -458.147281 -458.139223 -458.138279 -458.180586  28.920 -1532.044398 -1540.319359 -1548.616283 -1429.593514
133045  gdb_133046                  CNc1cnc(cn1)F       5.10205    1.005530    0.845600   3.5620   73.74 -0.2131 -0.0453  0.1678  1276.0050  0.113483 -458.142539 -458.134691 -458.133747 -458.175262  28.813 -1529.068751 -1537.475489 -1545.772413 -1426.252656
133046  gdb_133047                  COc1ccc(cc1)F       4.92206    0.970810    0.815080   2.1461   76.01 -0.2142 -0.0083  0.2058  1321.3447  0.124565 -445.909974 -445.902275 -445.901331 -445.942398  29.319 -1692.611401 -1702.001446 -1710.891366 -1583.590498
133047  gdb_133048                  COc1ccc(nc1)F       4.98954    1.003990    0.840280   3.0631   71.69 -0.2298 -0.0304  0.1994  1275.0719  0.113170 -461.964106 -461.956592 -461.955648 -461.996440  28.098 -1577.975547 -1586.592501 -1594.889425 -1475.275542
133048  gdb_133049                  COc1cnc(cn1)F       5.19331    1.036810    0.868990   2.5038   68.40 -0.2400 -0.0543  0.1857  1226.0724  0.101282 -478.017874 -478.010433 -478.009488 -478.050188  27.158 -1463.111280 -1470.884861 -1478.588162 -1366.776098
133049  gdb_133050                  COc1cnc(nc1)F       5.22633    1.023380    0.860500   4.4528   67.18 -0.2464 -0.0520  0.1944  1236.5921  0.101549 -478.015565 -478.008188 -478.007244 -478.047886  26.972 -1461.662361 -1469.476103 -1477.180031 -1365.331572
133050  gdb_133051                  COc1ccc(cn1)F       4.94417    1.019190    0.849510   0.9347   72.17 -0.2269 -0.0287  0.1982  1263.1762  0.113091 -461.967614 -461.960031 -461.959087 -461.999946  28.203 -1580.176849 -1588.750504 -1597.047428 -1477.475588
133051  gdb_133052                  COc1ncc(cn1)F       5.13492    1.046410    0.874050   1.4192   67.75 -0.2466 -0.0498  0.1967  1220.4456  0.101448 -478.017535 -478.010104 -478.009160 -478.049787  27.123 -1462.898554 -1470.678411 -1478.382339 -1366.524467
133052  gdb_133053                  COc1cnc(cn1)F       5.19331    1.036810    0.868990   2.5038   68.40 -0.2400 -0.0543  0.1857  1226.0724  0.101282 -478.017874 -478.010433 -478.009488 -478.050188  27.158 -1463.111280 -1470.884861 -1478.588162 -1366.776098
133053  gdb_133054                  c1cc(ccc1CO)F       4.75026    0.937780    0.792320   2.6910   75.09 -0.2319 -0.0057  0.2262  1344.1075  0.124605 -445.912031 -445.904088 -445.903144 -445.945277  29.695 -1693.902187 -1703.139120 -1712.029040 -1585.397096
133054  gdb_133055                  c1cc(ncc1CO)F       4.81508    0.971520    0.815270   4.5735   70.62 -0.2468 -0.0280  0.2188  1297.7488  0.113178 -461.966619 -461.958813 -461.957869 -461.999972  28.511 -1579.552477 -1587.986198 -1596.283122 -1477.491903
133055  gdb_133056                c1c(ncc(n1)F)CO       4.99489    0.996750    0.835260   2.9916   67.01 -0.2592 -0.0540  0.2052  1255.9082  0.101156 -478.012436 -478.004761 -478.003817 -478.045427  27.677 -1459.698886 -1467.325630 -1475.029558 -1363.788528
133056  gdb_133057                c1c(cnc(n1)F)CO       5.03169    0.988950    0.837460   5.0220   65.94 -0.2622 -0.0491  0.2132  1256.9758  0.101656 -478.019753 -478.012121 -478.011177 -478.053023  27.321 -1464.290369 -1471.944096 -1479.648024 -1368.555086
133057  gdb_133058                  c1cc(ncc1F)CO       4.93337    0.964840    0.811090   1.8002   70.94 -0.2448 -0.0281  0.2167  1300.4552  0.112897 -461.961221 -461.953393 -461.952449 -461.994286  28.733 -1576.165184 -1584.585099 -1592.882023 -1473.923887
133058  gdb_133059                c1c(cnc(n1)CO)F       4.95485    1.008850    0.842550   2.6139   66.89 -0.2584 -0.0624  0.1959  1243.5140  0.101268 -478.013354 -478.005820 -478.004876 -478.046134  27.476 -1460.274939 -1467.990162 -1475.694090 -1364.232176
133059  gdb_133060                c1c(ncc(n1)F)CO       4.99489    0.996750    0.835260   2.9916   67.01 -0.2592 -0.0540  0.2052  1255.9083  0.101156 -478.012436 -478.004761 -478.003817 -478.045427  27.677 -1459.698886 -1467.325630 -1475.029558 -1363.788528
133060  gdb_133061                  CCc1cccc(c1)F       2.92824    1.133240    0.874540   1.4938   82.31 -0.2377 -0.0060  0.2317  1321.4270  0.148276 -409.993587 -409.985478 -409.984534 -410.026934  30.906 -1881.412544 -1892.323043 -1902.398955 -1759.855893
133061  gdb_133062                  CCc1cccc(n1)F       2.78465    1.261300    0.921520   2.6817   78.27 -0.2500 -0.0279  0.2220  1250.8385  0.136765 -426.052093 -426.044160 -426.043216 -426.085316  29.756 -1769.521414 -1779.653175 -1789.136091 -1654.264326
133062  gdb_133063                  CCc1ccnc(c1)F       3.13884    1.127050    0.889160   3.5134   77.56 -0.2550 -0.0267  0.2283  1288.8003  0.136805 -426.049873 -426.041884 -426.040940 -426.083675  29.689 -1768.128344 -1778.224964 -1787.707880 -1653.234584
133063  gdb_133064                  CCc1ccnc(n1)F       2.94682    1.260360    0.938640   3.6673   73.29 -0.2631 -0.0476  0.2156  1217.3842  0.125269 -442.106343 -442.098548 -442.097603 -442.139623  28.561 -1654.959606 -1664.288782 -1673.178075 -1546.115660
133064  gdb_133065                  CCc1cc(cnc1)F       2.98984    1.145060    0.885690   2.3535   78.12 -0.2507 -0.0289  0.2218  1291.4044  0.136736 -426.039110 -426.031137 -426.030193 -426.072393  29.791 -1761.374465 -1771.481125 -1780.964041 -1646.155027
133065  gdb_133066                  CCc1cncc(n1)F       2.85659    1.264730    0.930320   1.5254   74.52 -0.2612 -0.0542  0.2069  1224.7584  0.124894 -442.094464 -442.086635 -442.085691 -442.127666  28.799 -1647.505427 -1656.813268 -1665.703188 -1538.612535
133066  gdb_133067                  CCc1cc(ccn1)F       3.29756    1.108980    0.883150   0.5023   78.17 -0.2575 -0.0171  0.2404  1292.8659  0.136707 -426.044951 -426.036986 -426.036042 -426.078278  29.807 -1765.039745 -1775.151425 -1784.634341 -1649.847918
133067  gdb_133068                  CCc1nccc(n1)F       2.92906    1.263090    0.943870   1.3121   73.57 -0.2624 -0.0387  0.2237  1214.9833  0.125065 -442.104988 -442.097126 -442.096182 -442.138655  28.727 -1654.109331 -1663.396465 -1672.286385 -1545.508231
133068  gdb_133069                  CCc1cc(ncn1)F       3.50943    1.113500    0.899600   2.4486   73.23 -0.2662 -0.0368  0.2294  1258.2548  0.125263 -442.104298 -442.096486 -442.095542 -442.137516  28.640 -1653.676350 -1662.994859 -1671.884779 -1544.793499
133069  gdb_133070                  CCc1ncnc(n1)F       3.23098    1.229960    0.960460   1.9212   68.46 -0.2829 -0.0574  0.2255  1186.5613  0.113614 -458.162131 -458.154386 -458.153442 -458.196195  27.535 -1541.362907 -1549.834278 -1558.131202 -1439.388302
133070  gdb_133071                  CNc1cccc(c1)F       3.60458    1.080230    0.837130   2.7282   81.13 -0.1978  0.0062  0.2041  1316.7998  0.136846 -426.038208 -426.030118 -426.029174 -426.070840  31.000 -1760.808452 -1770.841693 -1780.324609 -1645.180506
133071  gdb_133072                  CNc1cccc(n1)F       3.57577    1.148290    0.874520   3.2548   77.43 -0.2056 -0.0103  0.1953  1258.9535  0.125331 -442.104376 -442.096334 -442.095390 -442.137380  29.848 -1653.725296 -1662.899478 -1671.789398 -1544.708157
133072  gdb_133073                  CNc1ccnc(c1)F       3.83771    1.084570    0.850640   5.2394   76.34 -0.2211 -0.0062  0.2149  1283.0635  0.125421 -442.098357 -442.090289 -442.089345 -442.131276  29.875 -1649.948319 -1659.106186 -1667.996106 -1540.877842
133073  gdb_133074                  CNc1ccnc(n1)F       3.79799    1.153680    0.889850   5.2781   72.08 -0.2328 -0.0230  0.2098  1224.8805  0.114145 -458.163157 -458.155308 -458.154364 -458.196071  28.477 -1542.006731 -1550.412842 -1558.709766 -1439.310491
133074  gdb_133075                  CNc1cc(cnc1)F       3.71820    1.091480    0.849700   3.8002   77.28 -0.2094 -0.0175  0.1919  1284.8074  0.125285 -442.083122 -442.075163 -442.074219 -442.115719  29.884 -1640.388220 -1649.614484 -1658.504404 -1531.115685
133075  gdb_133076                  CNc1cncc(n1)F       3.67936    1.158950    0.886400   3.4182   74.04 -0.2171 -0.0363  0.1808  1228.9043  0.113339 -458.146727 -458.138692 -458.137748 -458.180255  28.946 -1531.696758 -1539.986152 -1548.283076 -1429.385808
133076  gdb_133077                  CNc1cc(ccn1)F       2.89430    1.268070    0.887340   1.9367   77.20 -0.2082 -0.0063  0.2019  1238.3075  0.125265 -442.097412 -442.089366 -442.088422 -442.130388  29.872 -1649.355323 -1658.526995 -1667.416915 -1540.320614
133077  gdb_133078                  CNc1nccc(n1)F       3.80958    1.168780    0.899400   1.6061   72.77 -0.2225 -0.0231  0.1994  1214.5656  0.113796 -458.164394 -458.156318 -458.155374 -458.198401  28.722 -1542.782960 -1551.046626 -1559.343550 -1440.772587
133078  gdb_133079                  CNc1cc(ncn1)F       3.07861    1.266270    0.902330   4.4446   71.91 -0.2333 -0.0152  0.2180  1205.2382  0.114062 -458.160696 -458.152801 -458.151857 -458.193698  28.590 -1540.462431 -1548.839677 -1557.136601 -1437.821412
133079  gdb_133080                  CNc1ncnc(n1)F       4.04535    1.176770    0.916810   3.8442   67.31 -0.2519 -0.0352  0.2166  1180.0059  0.102716 -474.225747 -474.217914 -474.216970 -474.259629  27.270 -1432.678348 -1440.205319 -1447.909247 -1336.966910
133080  gdb_133081                  COc1cccc(c1)F       3.63095    1.109280    0.854310   2.5940   75.99 -0.2236 -0.0019  0.2217  1275.4880  0.124609 -445.911906 -445.904227 -445.903283 -445.944258  29.333 -1693.823749 -1703.226343 -1712.116263 -1584.757664
133081  gdb_133082                  COc1cccc(n1)F       2.79112    1.407080    0.941010   1.4473   72.06 -0.2308 -0.0187  0.2121  1164.3145  0.113325 -461.979567 -461.972047 -461.971103 -462.011827  28.058 -1587.677464 -1596.290652 -1604.587576 -1484.931023
133082  gdb_133083                  COc1ccnc(c1)F       3.85583    1.116200    0.870430   4.3516   71.25 -0.2543 -0.0181  0.2361  1239.9596  0.113327 -461.969743 -461.962248 -461.961303 -462.001996  28.034 -1581.512815 -1590.141691 -1598.437988 -1478.761982
133083  gdb_133084                  COc1ccnc(n1)F       2.95426    1.405450    0.958110   3.0376   67.00 -0.2602 -0.0329  0.2273  1131.5289  0.101967 -478.036204 -478.028847 -478.027903 -478.068414  26.811 -1474.613520 -1482.439812 -1490.143740 -1378.213077
133084  gdb_133085                  COc1cc(cnc1)F       3.74032    1.121130    0.867340   2.4803   72.04 -0.2364 -0.0265  0.2099  1243.7809  0.113049 -461.956144 -461.948603 -461.947659 -461.988452  28.209 -1572.979320 -1581.579331 -1589.876255 -1470.263000
133085  gdb_133086                  COc1cncc(n1)F       2.86160    1.409090    0.949820   1.7020   68.50 -0.2437 -0.0461  0.1976  1139.0954  0.101401 -478.020693 -478.013274 -478.012330 -478.052952  27.112 -1464.880227 -1472.667614 -1480.371542 -1368.510533
133086  gdb_133087                  COc1cc(ccn1)F       3.88074    1.131240    0.880760   0.7637   71.92 -0.2376 -0.0172  0.2204  1228.5431  0.113220 -461.972715 -461.965152 -461.964208 -462.005019  28.147 -1583.377772 -1591.963978 -1600.260902 -1480.658941
133087  gdb_133088                  COc1nccc(n1)F       3.86789    1.202600    0.922700   2.6006   67.33 -0.2574 -0.0366  0.2208  1171.3764  0.101822 -478.033631 -478.026266 -478.025322 -478.065801  26.897 -1472.998939 -1480.820211 -1488.524139 -1376.573396
133088  gdb_133089                  COc1cc(ncn1)F       4.12614    1.140190    0.898380   2.7180   67.03 -0.2643 -0.0303  0.2340  1193.0903  0.101876 -478.033278 -478.025872 -478.024927 -478.065547  26.913 -1472.777428 -1480.572973 -1488.276273 -1376.414009
133089  gdb_133090                  COc1ncnc(n1)F       4.10786    1.211130    0.940910   3.2132   62.20 -0.2866 -0.0507  0.2359  1137.2660  0.090483 -494.092560 -494.085339 -494.084395 -494.124714  25.661 -1361.373245 -1368.395699 -1375.506631 -1271.315036
133090  gdb_133091                c1cc(cc(c1)F)CO       3.53627    1.051710    0.826310   0.8011   74.74 -0.2421 -0.0127  0.2294  1300.3332  0.124987 -445.914131 -445.906360 -445.905416 -445.946952  29.499 -1695.219956 -1704.564820 -1713.454740 -1586.448174
133091  gdb_133092                c1cc(nc(c1)F)CO       3.60322    1.119210    0.858520   2.0974   70.73 -0.2481 -0.0269  0.2212  1243.0182  0.113078 -461.971683 -461.963921 -461.962977 -462.004548  28.622 -1582.730183 -1591.191514 -1599.488438 -1480.363384
133092  gdb_133093                  c1cnc(cc1CO)F       3.77299    1.055530    0.838340   2.5227   69.99 -0.2593 -0.0334  0.2259  1267.3175  0.113557 -461.969609 -461.962018 -461.961074 -462.002295  28.279 -1581.428729 -1589.997364 -1598.294288 -1478.949607
133093  gdb_133094                  c1cnc(nc1CO)F       3.82007    1.126210    0.874520   3.8865   65.86 -0.2642 -0.0469  0.2174  1208.1976  0.101522 -478.025830 -478.018226 -478.017282 -478.058593  27.443 -1468.103741 -1475.775039 -1483.478967 -1372.050311
133094  gdb_133095                  c1c(cncc1F)CO       3.65042    1.061990    0.837970   2.1074   70.58 -0.2538 -0.0348  0.2191  1269.3654  0.113410 -461.958388 -461.950743 -461.949799 -461.991210  28.400 -1574.387451 -1582.922200 -1591.219124 -1471.993669
133095  gdb_133096                c1c(nc(cn1)F)CO       3.69977    1.131820    0.871390   2.2634   67.05 -0.2599 -0.0534  0.2065  1212.2068  0.101148 -478.012929 -478.005261 -478.004317 -478.045834  27.687 -1460.008248 -1467.639385 -1475.343312 -1364.043924
133096  gdb_133097                  c1cnc(cc1F)CO       2.82783    1.264390    0.878510   1.1108   70.66 -0.2565 -0.0159  0.2406  1219.9503  0.112971 -461.964962 -461.957157 -461.956213 -461.997971  28.688 -1578.512695 -1586.947043 -1595.243967 -1476.236258
133097  gdb_133098                  c1cnc(nc1F)CO       2.79004    1.383970    0.930410   3.3788   66.42 -0.2613 -0.0496  0.2117  1149.1929  0.101507 -478.027069 -478.019559 -478.018615 -478.059951  27.306 -1468.881225 -1476.611508 -1484.315436 -1372.902468
133098  gdb_133099                  c1c(ncnc1F)CO       3.00652    1.261980    0.893820   3.3736   65.81 -0.2678 -0.0349  0.2329  1186.5103  0.101494 -478.024074 -478.016444 -478.015500 -478.056881  27.521 -1467.001835 -1474.656818 -1482.360746 -1370.976016
133099  gdb_133100                c1nc(nc(n1)F)CO       2.96248    1.377210    0.945630   1.4971   61.50 -0.2764 -0.0682  0.2082  1118.1419  0.089911 -494.083326 -494.075930 -494.074986 -494.116176  26.199 -1355.578827 -1362.491466 -1369.602398 -1265.957364
133100  gdb_133101                    CCc1ccccc1F       2.71028    1.413820    1.000690   1.0132   82.08 -0.2367 -0.0041  0.2326  1191.7977  0.148429 -409.994391 -409.986329 -409.985384 -410.027295  30.866 -1881.917061 -1892.857053 -1902.932338 -1760.082424
133101  gdb_133102                    CCc1cccnc1F       2.79081    1.443680    1.025150   2.9081   77.73 -0.2498 -0.0258  0.2240  1154.6130  0.137069 -426.050028 -426.042166 -426.041221 -426.082763  29.617 -1768.225608 -1778.401922 -1787.884210 -1652.662296
133102  gdb_133103                    CCc1ccncc1F       2.77645    1.415180    1.010060   2.3553   77.57 -0.2538 -0.0264  0.2274  1164.3369  0.136927 -426.040653 -426.032723 -426.031779 -426.073552  29.714 -1762.342711 -1772.476354 -1781.959270 -1646.882310
133103  gdb_133104                    CCc1cnccc1F       2.73469    1.430340    1.010540   1.2736   77.57 -0.2572 -0.0170  0.2402  1163.5803  0.137013 -426.042876 -426.034962 -426.034018 -426.075705  29.677 -1763.737664 -1773.881347 -1783.364263 -1648.233337
133104  gdb_133105                    CCc1cncnc1F       2.81810    1.458640    1.034630   2.3586   72.90 -0.2656 -0.0380  0.2276  1127.5917  0.125509 -442.101357 -442.093600 -442.092656 -442.134094  28.553 -1651.830846 -1661.183868 -1670.073788 -1542.646163
133105  gdb_133106                  CCc1c(cccn1)F       2.67648    1.473590    1.027540   1.3458   78.27 -0.2482 -0.0263  0.2219  1153.7266  0.136703 -426.042554 -426.034574 -426.033630 -426.075868  29.826 -1763.535606 -1773.637873 -1783.120789 -1648.335621
133106  gdb_133107                  CCc1c(nccn1)F       2.77206    1.499570    1.051200   1.0703   74.32 -0.2610 -0.0514  0.2096  1117.9177  0.125031 -442.094993 -442.087202 -442.086258 -442.127961  28.739 -1647.837379 -1657.169065 -1666.058985 -1538.797650
133107  gdb_133108                  CCc1c(cncn1)F       2.72545    1.477990    1.037100   1.4917   73.43 -0.2538 -0.0451  0.2088  1127.0638  0.125086 -442.091684 -442.083792 -442.082848 -442.125187  28.794 -1645.760952 -1655.029260 -1663.919180 -1537.056940
133108  gdb_133109                    CNc1ccccc1F       2.52666    1.511120    0.953720   1.5570   81.04 -0.1944  0.0092  0.2036  1190.3377  0.137046 -426.037247 -426.029197 -426.028252 -426.069811  30.847 -1760.205416 -1770.263757 -1779.746046 -1644.534799
133109  gdb_133110                    CNc1cccnc1F       2.62462    1.527870    0.973620   3.5966   76.95 -0.2053 -0.0117  0.1936  1155.3840  0.125604 -442.093682 -442.085794 -442.084850 -442.126202  29.652 -1647.014715 -1656.285533 -1665.175453 -1537.693862
133110  gdb_133111                    CNc1ccncc1F       2.59243    1.505560    0.959160   3.9598   76.48 -0.2164 -0.0017  0.2147  1165.5349  0.125523 -442.087382 -442.079338 -442.078394 -442.120173  29.815 -1643.061408 -1652.234335 -1661.124255 -1533.910610
133111  gdb_133112                    CNc1cnccc1F       2.52475    1.543210    0.965840   2.5163   76.79 -0.2078 -0.0097  0.1980  1160.2098  0.125581 -442.084706 -442.076798 -442.075854 -442.117245  29.669 -1641.382194 -1650.640462 -1659.530382 -1532.073264
133112  gdb_133113                    CNc1cncnc1F       2.62798    1.556990    0.985560   3.7674   72.35 -0.2200 -0.0274  0.1925  1126.2837  0.114002 -458.144051 -458.136265 -458.135321 -458.176579  28.605 -1530.017544 -1538.463188 -1546.760112 -1427.079085
133113  gdb_133114                  CNc1c(cccn1)F       2.53312    1.581390    0.980680   0.8500   77.53 -0.2031 -0.0103  0.1928  1148.7404  0.125364 -442.093815 -442.085724 -442.084779 -442.126739  29.886 -1647.098173 -1656.241607 -1665.130900 -1538.030834
133114  gdb_133115                  CNc1c(nccn1)F       2.63419    1.593130    0.999510   2.2099   73.66 -0.2153 -0.0328  0.1826  1116.0191  0.113592 -458.147628 -458.139633 -458.138689 -458.180647  28.894 -1532.262144 -1540.576638 -1548.873562 -1429.631792
133115  gdb_133116                  CNc1c(cncn1)F       2.58952    1.579730    0.987500   3.1887   72.49 -0.2266 -0.0198  0.2068  1123.4999  0.113844 -458.147055 -458.138971 -458.138027 -458.180444  28.827 -1531.902581 -1540.161227 -1548.458151 -1429.504408
133116  gdb_133117                    COc1ccccc1F       2.53632    1.562290    0.972770   2.1875   76.08 -0.2183  0.0020  0.2203  1154.6100  0.124719 -445.906529 -445.898845 -445.897901 -445.938833  29.276 -1690.449633 -1699.849090 -1708.739010 -1581.353428
133117  gdb_133118                    COc1cccnc1F       2.63282    1.581320    0.994200   4.2028   71.90 -0.2304 -0.0201  0.2103  1119.3783  0.113316 -461.961850 -461.954357 -461.953413 -461.994065  28.030 -1576.559887 -1585.190018 -1593.486942 -1473.785208
133118  gdb_133119                    COc1ccncc1F       2.59722    1.560240    0.980800   3.4199   71.57 -0.2431 -0.0135  0.2297  1128.1887  0.113349 -461.954696 -461.947168 -461.946224 -461.986916  28.061 -1572.070687 -1580.678856 -1588.975780 -1469.299146
133119  gdb_133120                    COc1cnccc1F       2.53524    1.596030    0.985590   1.2714   71.77 -0.2357 -0.0176  0.2182  1124.5567  0.113299 -461.953675 -461.946145 -461.945201 -461.985937  28.072 -1571.430001 -1580.036914 -1588.333838 -1468.684814
133120  gdb_133121                    COc1cncnc1F       2.63677    1.612300    1.006950   3.3290   67.24 -0.2499 -0.0360  0.2138  1090.2589  0.101773 -478.011920 -478.004544 -478.003600 -478.044120  26.953 -1459.375091 -1467.189461 -1474.893389 -1362.968373
133121  gdb_133122                  COc1c(cccn1)F       2.53980    1.642230    1.003640   1.1555   72.34 -0.2290 -0.0197  0.2093  1111.1039  0.113247 -461.965711 -461.958116 -461.957172 -461.998026  28.153 -1578.982699 -1587.548824 -1595.845748 -1476.270771
133122  gdb_133123                  COc1c(nccn1)F       2.64236    1.655000    1.024190   2.4902   68.43 -0.2428 -0.0437  0.1991  1078.1631  0.101505 -478.017885 -478.010447 -478.009502 -478.050146  27.096 -1463.118182 -1470.893646 -1478.596947 -1366.749743
133123  gdb_133124                  COc1c(cncn1)F       2.59412    1.642540    1.012150   1.7008   67.53 -0.2542 -0.0321  0.2220  1085.1795  0.101730 -478.016719 -478.009233 -478.008289 -478.049034  27.073 -1462.386507 -1470.131850 -1477.835778 -1366.051952
133124  gdb_133125                c1ccc(c(c1)CO)F       2.48565    1.490600    0.937230   0.7561   74.68 -0.2346 -0.0011  0.2336  1174.6168  0.124684 -445.913329 -445.905364 -445.904419 -445.946443  29.730 -1694.716694 -1703.939821 -1712.829114 -1586.128771
133125  gdb_133126                c1cc(c(nc1)F)CO       2.58478    1.506380    0.957380   2.6715   70.34 -0.2478 -0.0229  0.2249  1138.6751  0.113307 -461.969326 -461.961563 -461.960619 -462.002233  28.479 -1581.251144 -1589.711848 -1598.008772 -1478.910701
133126  gdb_133127                  c1cncc(c1CO)F       2.54639    1.488110    0.944730   3.1048   70.32 -0.2522 -0.0243  0.2279  1148.1061  0.113149 -461.959463 -461.951653 -461.950708 -461.992433  28.578 -1575.062023 -1583.493234 -1591.789530 -1472.761113
133127  gdb_133128                  c1cncc(c1F)CO       2.48450    1.523530    0.949980   2.5649   70.28 -0.2536 -0.0156  0.2380  1144.0806  0.113224 -461.960719 -461.952886 -461.951942 -461.993892  28.554 -1575.850174 -1584.266952 -1592.563876 -1473.676649
133128  gdb_133129                c1c(c(ncn1)F)CO       2.58927    1.535970    0.969880   3.1455   65.64 -0.2639 -0.0355  0.2283  1109.3383  0.101726 -478.019610 -478.011946 -478.011001 -478.052574  27.423 -1464.200635 -1471.834282 -1479.537583 -1368.273334
133129  gdb_133130                c1cc(c(nc1)CO)F       2.48940    1.567310    0.967530   3.6086   71.18 -0.2495 -0.0383  0.2112  1127.4022  0.113294 -461.965868 -461.958314 -461.957370 -461.998462  28.201 -1579.081218 -1587.673071 -1595.969995 -1476.544365
133130  gdb_133131                c1cnc(c(n1)CO)F       2.59636    1.571950    0.985090   2.2197   67.31 -0.2621 -0.0638  0.1983  1095.6185  0.101468 -478.016862 -478.009405 -478.008461 -478.049469  27.244 -1462.476240 -1470.239782 -1477.943710 -1366.324919
133131  gdb_133132                c1c(c(ncn1)CO)F       2.54382    1.565010    0.974740   1.5402   66.57 -0.2663 -0.0563  0.2100  1102.3153  0.101514 -478.013827 -478.006329 -478.005385 -478.046547  27.264 -1460.571751 -1468.309564 -1476.013492 -1364.491338
133132  gdb_133133                  Cc1c(cnnc1N)F       2.34429    1.815680    1.030640   4.0541   71.79 -0.2290 -0.0354  0.1936  1070.5428  0.112833 -458.123328 -458.115444 -458.114500 -458.155532  29.926 -1517.013675 -1525.397823 -1533.694747 -1413.871903
133133  gdb_133134             CC1=C(F)C(=N)C=NN1       2.29991    1.863910    1.036210   4.5069   75.95 -0.2060 -0.0319  0.1741  1076.8409  0.113153 -458.099028 -458.090989 -458.090045 -458.131769  29.723 -1501.765206 -1510.052090 -1518.349014 -1398.960407
133134  gdb_133135             CC1=C(F)C(=N)C=NO1       2.31750    1.868540    1.041170   1.4903   72.06 -0.2366 -0.0606  0.1761  1059.1175  0.099708 -477.944054 -477.936229 -477.935284 -477.976642  28.679 -1416.788565 -1424.321183 -1432.024484 -1320.625321
133135  gdb_133136             CC1=C(F)C(=N)N=NN1       2.35518    1.871840    1.049790   5.6395   72.07 -0.2233 -0.0538  0.1695  1050.8036  0.100568 -474.124801 -474.116830 -474.115886 -474.157602  29.030 -1369.333825 -1376.774199 -1384.478127 -1272.944050
133136  gdb_133137             CC1=C(F)C(=N)N=NO1       2.36890    1.866840    1.050880   2.4237   69.30 -0.2468 -0.0850  0.1618  1036.5480  0.086453 -493.978758 -493.970774 -493.969830 -494.011666  28.746 -1289.961466 -1296.505130 -1303.616062 -1200.376399
133137  gdb_133138             CC1=C(F)C(=N)NN=C1       2.31002    1.859220    1.036740   2.6508   74.46 -0.2135 -0.0462  0.1672  1077.8107  0.113152 -458.106364 -458.098396 -458.097452 -458.139172  29.485 -1506.368612 -1514.700049 -1522.996973 -1403.605856
133138  gdb_133139             CC1=C(F)C(=N)NN=N1       2.35954    1.877310    1.052290   1.0349   71.05 -0.2366 -0.0661  0.1704  1049.6556  0.100620 -474.131326 -474.123479 -474.122535 -474.164027  28.708 -1373.428321 -1380.946506 -1388.650434 -1276.975795
133139  gdb_133140             CC1=C(F)C(=N)ON=C1       2.33028    1.855430    1.039620   3.5679   70.69 -0.2414 -0.0692  0.1722  1061.9018  0.099492 -477.953938 -477.946019 -477.945075 -477.986769  28.786 -1422.990864 -1430.464496 -1438.168424 -1326.980105
133140  gdb_133141             CC1=C(F)C(=N)ON=N1       2.37457    1.868420    1.052470   2.2653   67.69 -0.2617 -0.0932  0.1685  1036.6963  0.086527 -493.986210 -493.978224 -493.977279 -494.019127  28.631 -1294.637663 -1301.180072 -1308.290377 -1205.058243
133141  gdb_133142               Cc1c(c(=O)cno1)F       2.32291    1.868850    1.042370   3.1734   65.91 -0.2594 -0.0742  0.1852  1040.2438  0.087254 -497.839011 -497.831272 -497.830327 -497.871649  27.844 -1363.144076 -1369.842107 -1376.952411 -1273.749771
133142  gdb_133143             CC1=C(F)C(=O)N=NO1       2.09013    0.939920    0.674420   2.2185   59.07 -0.2513 -0.0847  0.1666  1517.0342  0.068805 -513.950752 -513.939191 -513.938247 -513.994068  33.550 -1284.658388 -1288.068899 -1294.586835 -1208.341998
133143  gdb_133144              Cc1cn[nH]c(=O)c1F       2.33220    1.852690    1.039140   3.7341   68.35 -0.2402 -0.0564  0.1838  1057.9314  0.101250 -478.012996 -478.005226 -478.004282 -478.045826  28.202 -1460.050291 -1467.617422 -1475.321350 -1364.038904
133144  gdb_133145            Cc1c(c(=O)[nH]nn1)F       2.37771    1.874010    1.054840   1.5966   65.03 -0.2646 -0.0763  0.1883  1029.7442  0.088623 -494.036511 -494.028848 -494.027904 -494.069212  27.486 -1326.201993 -1332.947088 -1340.058020 -1236.487032
133145  gdb_133146                 Cc1cnoc(=O)c1F       2.34482    1.858370    1.043430   5.4550   64.63 -0.2689 -0.0820  0.1869  1041.9557  0.087375 -497.854366 -497.846619 -497.845674 -497.887087  27.768 -1372.779476 -1379.472487 -1386.582792 -1283.437255
133146  gdb_133147               Cc1c(c(=O)onn1)F       2.39010    1.872170    1.056700   4.2306   61.59 -0.2881 -0.1051  0.1830  1016.3842  0.074404 -513.885055 -513.877256 -513.876311 -513.917810  27.591 -1243.432929 -1249.204129 -1255.721438 -1160.489417
133147  gdb_133148                  Cc1c(cnnc1N)F       2.34454    1.815740    1.030710   4.0529   71.79 -0.2291 -0.0354  0.1936  1070.4717  0.112850 -458.123321 -458.115441 -458.114497 -458.155515  29.924 -1517.009283 -1525.395940 -1533.692864 -1413.861236
133148  gdb_133149                  Cc1c(cnnc1F)O       2.34778    1.832620    1.035910   5.5072   66.72 -0.2411 -0.0453  0.1958  1048.6432  0.100229 -477.998964 -477.991196 -477.990252 -478.031478  28.656 -1451.245084 -1458.813470 -1466.517398 -1355.035404
133149  gdb_133150                  Cc1c(cnnc1O)F       2.35643    1.826830    1.035610   2.4119   67.30 -0.2440 -0.0451  0.1989  1048.5488  0.100649 -478.005366 -477.997721 -477.996777 -478.037751  28.298 -1455.262397 -1462.907967 -1470.611895 -1358.971768
133150  gdb_133151                  Cc1c(cnnc1F)F       2.35070    1.798160    1.025260   3.7063   63.08 -0.2521 -0.0567  0.1954  1031.8588  0.087777 -502.020289 -502.012776 -502.011832 -502.053000  27.053 -1368.066884 -1374.906732 -1382.017664 -1278.753528
133151  gdb_133152               CC1=C(F)C=NNC1=N       2.29006    1.849480    1.029580   1.2540   73.64 -0.2155 -0.0514  0.1641  1070.8103  0.113268 -458.110703 -458.102891 -458.101947 -458.143042  29.409 -1509.091374 -1517.520702 -1525.817626 -1406.034316
133152  gdb_133153              Cc1c(cn[nH]c1=O)F       2.30855    1.848390    1.032980   1.8373   68.07 -0.2428 -0.0603  0.1825  1050.1275  0.101309 -478.018381 -478.010711 -478.009766 -478.050842  28.137 -1463.429427 -1471.059309 -1478.762609 -1367.186489
133153  gdb_133154               CC1=C(F)C=NOC1=N       2.30097    1.851220    1.032340   1.9983   69.83 -0.2421 -0.0734  0.1687  1055.0053  0.099563 -477.957548 -477.949745 -477.948801 -477.990065  28.754 -1425.256172 -1432.802595 -1440.506523 -1329.048374
133154  gdb_133155                 Cc1c(cnoc1=O)F       2.31215    1.857910    1.036690   3.8807   64.34 -0.2706 -0.0846  0.1860  1034.5508  0.087411 -497.859228 -497.851554 -497.850610 -497.891750  27.724 -1375.830425 -1382.569244 -1389.680176 -1286.363330
133155  gdb_133156                  Cc1c(cnnc1O)F       2.35643    1.826830    1.035610   2.4119   67.30 -0.2440 -0.0451  0.1989  1048.5492  0.100648 -478.005366 -477.997721 -477.996777 -478.037751  28.298 -1455.262397 -1462.907967 -1470.611895 -1358.971768
133156  gdb_133157                  Cc1c(cnnc1F)O       2.34779    1.832810    1.035970   5.5070   66.71 -0.2411 -0.0452  0.1958  1048.5928  0.100252 -477.998947 -477.991194 -477.990250 -478.031396  28.651 -1451.234417 -1458.812215 -1466.516143 -1354.983949
133157  gdb_133158                  Cc1c(cnnc1F)F       2.35058    1.798050    1.025210   3.7069   63.09 -0.2521 -0.0567  0.1954  1031.9085  0.087780 -502.020286 -502.012780 -502.011835 -502.052955  27.052 -1368.065001 -1374.909242 -1382.019547 -1278.725290
133158  gdb_133159               CC1=C(F)N=NNC1=N       2.34692    1.877880    1.049870   1.9431   69.90 -0.2375 -0.0747  0.1627  1040.6080  0.100939 -474.139031 -474.131347 -474.130403 -474.171375  28.442 -1378.263278 -1385.883747 -1393.587675 -1281.586731
133159  gdb_133160               CC1=C(F)N=NNC1=O       2.36097    1.880350    1.053470   0.6852   64.41 -0.2660 -0.0839  0.1821  1020.1172  0.088877 -494.045387 -494.037819 -494.036875 -494.077906  27.243 -1331.771763 -1338.576471 -1345.687403 -1241.942595
133160  gdb_133161               CC1=C(F)N=NOC1=N       2.35453    1.876110    1.050840   1.6725   66.49 -0.2616 -0.1004  0.1612  1026.4886  0.086868 -493.991521 -493.983731 -493.982787 -494.024117  28.268 -1297.970364 -1304.635764 -1311.746696 -1208.189513
133161  gdb_133162               CC1=C(F)N=NOC1=O       2.36568    1.884960    1.055860   3.1233   60.99 -0.2899 -0.1110  0.1789  1005.7573  0.074701 -513.891718 -513.884060 -513.883116 -513.924327  27.218 -1247.614021 -1253.473700 -1259.991636 -1164.578893
133162  gdb_133163               CC1=C(F)NN=CC1=N       2.29000    1.852840    1.030620   2.6270   73.93 -0.2107 -0.0363  0.1744  1071.0078  0.113213 -458.103738 -458.095775 -458.094831 -458.136231  29.656 -1504.720774 -1513.055348 -1521.352272 -1401.760352
133163  gdb_133164               CC1=C(F)NN=NC1=N       2.33610    1.864550    1.043540   3.6884   70.22 -0.2268 -0.0604  0.1664  1044.9316  0.100466 -474.129359 -474.121405 -474.120460 -474.162081  29.072 -1372.194011 -1379.645052 -1387.348353 -1275.754662
133164  gdb_133165               CC1=C(F)ON=CC1=N       2.30762    1.868770    1.039140   0.6220   69.56 -0.2401 -0.0628  0.1773  1051.9184  0.100000 -477.950832 -477.943091 -477.942147 -477.983288  28.464 -1421.041821 -1428.627150 -1436.331078 -1324.795746
133165  gdb_133166                 Cc1c(=O)cnoc1F       2.30918    1.873330    1.040880   1.3484   64.04 -0.2611 -0.0742  0.1869  1032.8195  0.087460 -497.847090 -497.839363 -497.838419 -497.879821  27.665 -1368.213721 -1374.919282 -1382.030214 -1278.877775
133166  gdb_133167               CC1=C(F)ON=NC1=N       2.00679    1.000510    0.724810   3.6522   63.59 -0.2536 -0.0401  0.2135  1466.6264  0.081637 -494.092871 -494.081458 -494.080514 -494.135047  34.084 -1361.568401 -1365.960336 -1373.071268 -1277.799087
133167  gdb_133168               CC1=C(F)ON=NC1=O       2.00392    0.983590    0.718090   3.4366   57.56 -0.2629 -0.0632  0.1997  1466.5781  0.070219 -513.991877 -513.980579 -513.979635 -514.034610  32.676 -1310.464695 -1314.040242 -1320.558178 -1233.782468
133168  gdb_133169             CC1=CC(=N)C(F)=NN1       3.21653    1.354740    0.958960   4.9072   75.19 -0.2097 -0.0309  0.1788  1151.0080  0.113278 -458.109952 -458.102001 -458.101056 -458.142555  29.716 -1508.620115 -1516.962219 -1525.258516 -1405.728719
133169  gdb_133170             CC1=CC(=N)C(F)=NO1       3.23979    1.371080    0.969180   2.5877   71.11 -0.2437 -0.0576  0.1860  1128.2041  0.100008 -477.954435 -477.946749 -477.945805 -477.986821  28.534 -1423.302736 -1430.922578 -1438.626506 -1327.012735
133170  gdb_133171               CC1=CC(=N)NN=C1F       3.08585    1.386880    0.962510   1.0204   73.98 -0.2121 -0.0552  0.1569  1141.3994  0.113059 -458.111661 -458.103813 -458.102868 -458.144075  29.627 -1509.692528 -1518.099266 -1526.395562 -1406.682533
133171  gdb_133172               CC1=CC(=N)ON=C1F       3.08941    1.406660    0.972350   3.2019   70.37 -0.2426 -0.0764  0.1662  1118.7144  0.099526 -477.958279 -477.950509 -477.949565 -477.990793  28.795 -1425.714881 -1433.282012 -1440.985940 -1329.505201
133172  gdb_133173               Cc1cc(=O)c(no1)F       3.22903    1.377520    0.971420   4.5390   65.26 -0.2613 -0.0709  0.1903  1109.5250  0.087423 -497.846529 -497.838891 -497.837947 -497.879013  27.753 -1367.861688 -1374.623098 -1381.734030 -1278.370747
133173  gdb_133174              Cc1cc(=O)[nH]nc1F       3.11992    1.383380    0.964100   2.6999   67.99 -0.2395 -0.0658  0.1738  1118.1489  0.101188 -478.018487 -478.010902 -478.009958 -478.050715  28.272 -1463.495943 -1471.179163 -1478.883091 -1367.106795
133174  gdb_133175                 Cc1cc(=O)onc1F       3.11390    1.403310    0.973150   5.1535   64.27 -0.2718 -0.0897  0.1821  1097.4126  0.087387 -497.858911 -497.851325 -497.850381 -497.891271  27.771 -1375.631505 -1382.425545 -1389.536477 -1286.062753
133175  gdb_133176               CC1=CC(F)=NNC1=N       3.09052    1.362190    0.950920   0.3989   73.45 -0.2136 -0.0555  0.1581  1144.3954  0.113164 -458.113444 -458.105694 -458.104750 -458.145710  29.488 -1510.811376 -1519.279610 -1527.576534 -1407.708510
133176  gdb_133177              Cc1cc(n[nH]c1=O)F       3.10554    1.366810    0.954610   1.9815   67.96 -0.2392 -0.0654  0.1737  1122.5967  0.101194 -478.020153 -478.012583 -478.011639 -478.052370  28.221 -1464.541373 -1472.234005 -1479.937933 -1368.145323
133177  gdb_133178               CC1=CC(F)=NOC1=N       3.05463    1.390510    0.961130   2.8714   69.65 -0.2446 -0.0769  0.1677  1122.4510  0.099597 -477.959754 -477.952043 -477.951099 -477.992185  28.717 -1426.640456 -1434.244611 -1441.948539 -1330.378693
133178  gdb_133179                 Cc1cc(noc1=O)F       3.09210    1.389450    0.964310   4.5914   64.18 -0.2712 -0.0898  0.1814  1102.2481  0.087387 -497.859828 -497.852261 -497.851317 -497.892153  27.736 -1376.206931 -1383.012893 -1390.123825 -1286.616216
133179  gdb_133180               CC1=CNN=C(F)C1=N       2.44715    1.755200    1.028510   4.2095   74.15 -0.2085 -0.0311  0.1774  1078.2478  0.113618 -458.109016 -458.101222 -458.100277 -458.141247  29.520 -1508.032766 -1516.473390 -1524.769686 -1404.907937
133180  gdb_133181               CC1=CON=C(F)C1=N       2.44835    1.759620    1.030270   2.0383   69.32 -0.2436 -0.0595  0.1840  1063.5979  0.100384 -477.950828 -477.943243 -477.942299 -477.983011  28.356 -1421.039311 -1428.722531 -1436.426459 -1324.621926
133181  gdb_133182                 Cc1conc(c1=O)F       2.46761    1.759780    1.033740   3.8054   64.09 -0.2653 -0.0739  0.1914  1047.0612  0.087750 -497.842567 -497.834977 -497.834033 -497.874928  27.617 -1365.375498 -1372.167028 -1379.277960 -1275.807373
133182  gdb_133183             CC1=NC(=N)C(F)=NO1       3.27916    1.426290    1.000130   2.0834   65.94 -0.2710 -0.0683  0.2027  1084.9531  0.088056 -494.012443 -494.004793 -494.003848 -494.045162  27.626 -1311.099107 -1317.852359 -1324.962663 -1221.395440
133183  gdb_133184               CC1=NC(=N)NN=C1F       3.09492    1.448790    0.992870   2.3061   70.04 -0.2276 -0.0775  0.1501  1098.3521  0.100692 -474.157256 -474.149425 -474.148481 -474.190024  28.890 -1389.699629 -1397.227855 -1404.931783 -1293.289146
133184  gdb_133185               CC1=NC(=N)ON=C1F       3.09374    1.470170    1.002740   2.9536   66.23 -0.2605 -0.0992  0.1613  1076.4598  0.087211 -494.004046 -493.996293 -493.995348 -494.037216  28.040 -1305.829914 -1312.518532 -1319.628837 -1216.409254
133185  gdb_133186               Cc1nc(=O)c(no1)F       3.27472    1.434070    1.003530   3.8927   60.28 -0.2748 -0.0825  0.1923  1066.1839  0.075505 -513.906816 -513.899197 -513.898253 -513.939762  26.834 -1257.088152 -1262.972304 -1269.490240 -1174.264494
133186  gdb_133187            Cc1c(n[nH]c(=O)n1)F       3.12876    1.448400    0.996140   3.1107   64.14 -0.2576 -0.0880  0.1696  1074.5113  0.088928 -494.066428 -494.058881 -494.057937 -494.098875  27.505 -1344.975180 -1351.793065 -1358.903997 -1255.100831
133187  gdb_133188               Cc1c(noc(=O)n1)F       3.12038    1.468570    1.004770   4.8283   60.23 -0.2876 -0.1123  0.1753  1054.9645  0.075100 -513.905837 -513.898271 -513.897326 -513.938614  27.017 -1256.473821 -1262.391231 -1268.908539 -1173.544114
133188  gdb_133189               CC1=NC(F)=NNC1=N       3.09912    1.436090    0.987220   1.9093   69.49 -0.2275 -0.0756  0.1519  1097.3177  0.101123 -474.164708 -474.157064 -474.156120 -474.197036  28.571 -1394.375826 -1402.021396 -1409.725324 -1297.689240
133189  gdb_133190            Cc1c(=O)[nH]nc(n1)F       3.11043    1.440450    0.990450   0.4818   64.17 -0.2531 -0.0872  0.1659  1076.3292  0.089157 -494.069316 -494.061864 -494.060919 -494.101556  27.309 -1346.787426 -1353.664925 -1360.775229 -1256.783183
133190  gdb_133191               CC1=NC(F)=NOC1=N       3.06029    1.465980    0.997190   2.0303   65.40 -0.2625 -0.0986  0.1639  1076.2171  0.087614 -494.010928 -494.003314 -494.002370 -494.043507  27.758 -1310.148431 -1316.924273 -1324.035205 -1220.356913
133191  gdb_133192               Cc1c(=O)onc(n1)F       3.09288    1.464800    1.000090   2.9764   60.19 -0.2788 -0.1131  0.1657  1056.6380  0.075380 -513.908345 -513.900889 -513.899945 -513.940740  26.804 -1258.047613 -1264.034049 -1270.551985 -1174.878198
133192  gdb_133193             CC1=NNC(=N)C(F)=C1       3.08002    1.374110    0.955820   2.9261   75.24 -0.2129 -0.0482  0.1647  1157.0746  0.113028 -458.107719 -458.099885 -458.098941 -458.140125  29.557 -1507.218887 -1515.634410 -1523.931334 -1404.203872
133193  gdb_133194             CC1=NNC(=N)C(F)=N1       3.11176    1.446580    0.993580   1.3470   70.56 -0.2274 -0.0677  0.1597  1107.6410  0.101528 -474.170382 -474.162728 -474.161784 -474.202711  28.469 -1397.936312 -1405.575607 -1413.279535 -1301.250353
133194  gdb_133195               CC1=NNC(=N)C=C1F       3.09402    1.386590    0.963180   2.3151   74.90 -0.2134 -0.0525  0.1609  1145.1613  0.112967 -458.110646 -458.102821 -458.101877 -458.142992  29.622 -1509.055606 -1517.476777 -1525.773701 -1406.002940
133195  gdb_133196               CC1=NNC(=N)N=C1F       3.14170    1.453250    0.999770   2.7401   70.41 -0.2288 -0.0735  0.1553  1098.1670  0.101539 -474.173509 -474.165829 -474.164885 -474.205992  28.382 -1399.898533 -1407.521512 -1415.225440 -1303.309210
133196  gdb_133197            Cc1cc(c(=O)[nH]n1)F       3.07470    1.380970    0.958630   3.8501   69.04 -0.2390 -0.0588  0.1802  1135.8475  0.101159 -478.013904 -478.006286 -478.005342 -478.046183  28.264 -1460.620069 -1468.282581 -1475.986509 -1364.262924
133197  gdb_133198            Cc1nc(c(=O)[nH]n1)F       3.10493    1.451850    0.995350   2.9629   64.72 -0.2555 -0.0765  0.1791  1088.5487  0.089396 -494.070323 -494.062861 -494.061917 -494.102519  27.308 -1347.419328 -1354.290551 -1361.401483 -1257.387474
133198  gdb_133199            Cc1c(cc(=O)[nH]n1)F       3.12469    1.384360    0.965060   2.9404   68.79 -0.2419 -0.0622  0.1797  1121.4391  0.101109 -478.018252 -478.010674 -478.009730 -478.050437  28.281 -1463.348478 -1471.036091 -1478.740019 -1366.932348
133199  gdb_133200            Cc1c(nc(=O)[nH]n1)F       3.17530    1.447980    1.000630   4.4251   64.39 -0.2627 -0.0827  0.1800  1077.2554  0.089375 -494.075926 -494.068474 -494.067529 -494.108191  27.214 -1350.935261 -1357.812759 -1364.923064 -1260.946705
133200  gdb_133201               CC1=NNC(F)=CC1=N       3.22013    1.341050    0.952250   2.8053   73.91 -0.2130 -0.0288  0.1842  1144.5558  0.112953 -458.106967 -458.099093 -458.098149 -458.139334  29.809 -1506.747000 -1515.137423 -1523.434347 -1403.707513
133201  gdb_133202               CC1=NNC(F)=NC1=N       3.26321    1.401500    0.986310   2.9416   68.74 -0.2388 -0.0445  0.1943  1099.8915  0.101563 -474.174244 -474.166555 -474.165610 -474.206665  28.517 -1400.359752 -1407.977084 -1415.680384 -1303.731524
133202  gdb_133203               CC1=NNC=C(F)C1=N       2.44361    1.742570    1.023530   4.0438   74.67 -0.2069 -0.0270  0.1799  1079.9264  0.113307 -458.102689 -458.094861 -458.093917 -458.134941  29.707 -1504.062517 -1512.481805 -1520.778729 -1400.950866
133203  gdb_133204             CC1=NOC(=N)C(F)=C1       3.05518    1.398430    0.965080   3.5298   71.11 -0.2427 -0.0706  0.1721  1134.4235  0.099448 -477.955824 -477.948047 -477.947103 -477.988323  28.853 -1424.174346 -1431.737085 -1439.441013 -1327.955254
133204  gdb_133205             CC1=NOC(=N)C(F)=N1       3.08465    1.471760    1.002550   1.8175   66.37 -0.2641 -0.0882  0.1759  1086.8011  0.087762 -494.013987 -494.006360 -494.005416 -494.046514  27.808 -1312.067981 -1318.835665 -1325.946597 -1222.243832
133205  gdb_133206               CC1=NOC(=N)C=C1F       3.09019    1.405160    0.971750   2.7997   70.77 -0.2413 -0.0736  0.1677  1122.2074  0.099366 -477.958326 -477.950554 -477.949610 -477.990782  28.933 -1425.744374 -1433.310250 -1441.014178 -1329.498298
133206  gdb_133207               CC1=NOC(=N)N=C1F       3.13748    1.467180    1.005920   3.8283   66.10 -0.2626 -0.0947  0.1679  1079.3933  0.087587 -494.013912 -494.006249 -494.005305 -494.046733  27.867 -1312.020918 -1318.766012 -1325.876944 -1222.381257
133207  gdb_133208               Cc1cc(c(=O)on1)F       3.08150    1.399060    0.968000   5.2962   65.08 -0.2698 -0.0841  0.1857  1114.5927  0.087320 -497.855548 -497.847940 -497.846996 -497.887885  27.844 -1373.521192 -1380.301427 -1387.412359 -1283.938007
133208  gdb_133209               Cc1nc(c(=O)on1)F       3.10628    1.471600    1.004760   3.3851   60.59 -0.2828 -0.1037  0.1791  1068.0336  0.075600 -513.911048 -513.903590 -513.902646 -513.943359  26.858 -1259.743770 -1265.728951 -1272.246887 -1176.521644
133209  gdb_133210               Cc1c(cc(=O)on1)F       3.11227    1.402990    0.972880   4.5302   64.79 -0.2723 -0.0858  0.1865  1100.7447  0.087276 -497.860001 -497.852419 -497.851474 -497.892296  27.864 -1376.315490 -1383.112040 -1390.222344 -1286.705949
133210  gdb_133211               Cc1c(nc(=O)on1)F       3.16315    1.466550    1.008250   5.0565   60.24 -0.2927 -0.1069  0.1859  1057.7836  0.075518 -513.916590 -513.909112 -513.908168 -513.949120  26.810 -1263.221425 -1269.194056 -1275.711992 -1180.136724
133211  gdb_133212               CC1=NOC(F)=CC1=N       3.23451    1.358800    0.962470   1.4179   69.48 -0.2446 -0.0542  0.1903  1122.7671  0.099819 -477.956110 -477.948466 -477.947522 -477.988411  28.598 -1424.353814 -1432.000011 -1439.703939 -1328.010474
133212  gdb_133213               Cc1c(=O)cc(on1)F       3.24998    1.363740    0.966320   0.6275   64.15 -0.2594 -0.0686  0.1908  1102.2578  0.087250 -497.851760 -497.844163 -497.843219 -497.884110  27.832 -1371.144188 -1377.931325 -1385.042257 -1281.569161
133213  gdb_133214               CC1=NOC(F)=NC1=N       3.27633    1.418620    0.996010   0.7530   64.50 -0.2746 -0.0672  0.2074  1079.5259  0.088349 -494.023067 -494.015559 -494.014614 -494.055451  27.424 -1317.765762 -1324.608121 -1331.718425 -1227.851880
133214  gdb_133215               Cc1c(=O)nc(on1)F       3.30664    1.422210    1.000580   2.3063   59.21 -0.2790 -0.0834  0.1956  1059.6353  0.075720 -513.915587 -513.908134 -513.907189 -513.948056  26.652 -1262.592034 -1268.580352 -1275.097660 -1179.469054
133215  gdb_133216               CC1=NOC=C(F)C1=N       2.44344    1.745260    1.024460   1.2373   69.85 -0.2411 -0.0570  0.1841  1065.4760  0.100006 -477.946386 -477.938755 -477.937810 -477.978587  28.617 -1418.251916 -1425.906271 -1433.609571 -1321.845826
133216  gdb_133217               Cc1c(=O)c(con1)F       2.45887    1.747130    1.027820   1.8256   64.72 -0.2613 -0.0734  0.1879  1048.5758  0.087412 -497.837940 -497.830342 -497.829398 -497.870232  27.845 -1362.472014 -1369.258523 -1376.369455 -1272.860591
133217  gdb_133218               CC1=NON=C(F)C1=N       2.51872    1.756170    1.041330   1.8633   66.21 -0.2693 -0.0852  0.1841  1039.3437  0.087497 -493.964010 -493.956473 -493.955529 -493.996212  27.926 -1280.706963 -1287.531124 -1294.642056 -1190.678875
133218  gdb_133219               Cc1c(=O)c(non1)F       2.53608    1.757320    1.044710   1.9182   61.23 -0.2768 -0.1040  0.1728  1023.0811  0.074840 -513.851766 -513.844255 -513.843311 -513.884075  27.178 -1222.543782 -1228.495705 -1235.013641 -1139.320401
133219  gdb_133220                  CCc1cnc(nn1)F       4.74939    1.006250    0.893680   3.7861   69.88 -0.2493 -0.0834  0.1659  1261.1866  0.112482 -458.113351 -458.105573 -458.104629 -458.146758  28.035 -1510.753018 -1519.203682 -1527.500606 -1408.366139
133220  gdb_133221                  CCc1ncc(nn1)F       4.78978    1.009690    0.890810   2.4608   70.21 -0.2475 -0.0817  0.1659  1260.2932  0.112241 -458.110030 -458.102215 -458.101271 -458.143425  28.248 -1508.669060 -1517.096506 -1525.393430 -1406.274652
133221  gdb_133222             CN1C=C(F)C(=N)C=N1       3.08322    1.393500    0.965790   4.7107   77.83 -0.2047 -0.0325  0.1723  1144.5150  0.113016 -458.088078 -458.080107 -458.079162 -458.121408  28.986 -1494.893983 -1503.223537 -1511.519834 -1392.458786
133222  gdb_133223             CN1C=C(F)C(=N)N=N1       3.07908    1.437310    0.986030   5.5864   73.61 -0.2228 -0.0544  0.1684  1110.7361  0.100577 -474.114227 -474.106420 -474.105476 -474.147008  28.344 -1362.698544 -1370.241830 -1377.945758 -1266.296219
133223  gdb_133224               Cn1cc(c(=O)cn1)F       3.08268    1.396870    0.967330   6.0859   70.97 -0.2291 -0.0438  0.1853  1124.1671  0.100814 -477.985866 -477.978056 -477.977112 -478.019010  28.037 -1443.025971 -1450.568002 -1458.271930 -1347.211622
133224  gdb_133225               Cn1cc(c(=O)nn1)F       3.10840    1.435600    0.988220   7.3225   66.95 -0.2414 -0.0638  0.1777  1091.2131  0.088172 -494.009201 -494.001540 -494.000595 -494.041871  27.467 -1309.064723 -1315.811072 -1322.921376 -1219.330308
133225  gdb_133226             CN1C=CC(=N)C(F)=N1       3.09110    1.436490    0.986870   4.8597   76.83 -0.2068 -0.0327  0.1741  1126.9910  0.113329 -458.099491 -458.091559 -458.090615 -458.133285  28.874 -1502.055743 -1510.409770 -1518.706694 -1399.911711
133226  gdb_133227               Cn1ccc(=O)c(n1)F       3.08994    1.440710    0.988700   6.5461   70.37 -0.2311 -0.0425  0.1886  1107.3272  0.101017 -477.994801 -477.987064 -477.986120 -478.027801  27.965 -1448.632764 -1456.220603 -1463.924531 -1352.728054
133227  gdb_133228             CN1C=NC(=N)C(F)=N1       3.09903    1.484350    1.010040   5.4787   71.78 -0.2299 -0.0434  0.1865  1091.5689  0.101810 -474.155735 -474.148071 -474.147127 -474.188419  27.755 -1388.745188 -1396.378207 -1404.082135 -1292.281994
133228  gdb_133229               Cn1cnc(=O)c(n1)F       3.12459    1.482810    1.012020   6.6661   65.34 -0.2531 -0.0570  0.1961  1072.0490  0.089454 -494.050784 -494.043267 -494.042323 -494.083356  26.871 -1335.158429 -1341.995140 -1349.106072 -1245.362519
133229  gdb_133230               CN1N=C(F)C=CC1=N       3.17312    1.411450    0.982850   1.9568   73.84 -0.2083 -0.0617  0.1466  1113.4615  0.113124 -458.103867 -458.096191 -458.095247 -458.136159  28.932 -1504.801723 -1513.316392 -1521.613316 -1401.715171
133230  gdb_133231               Cn1c(=O)ccc(n1)F       3.19780    1.413250    0.986110   1.4670   68.25 -0.2356 -0.0695  0.1661  1091.7830  0.100889 -478.009628 -478.002027 -478.001083 -478.042129  27.887 -1457.936840 -1465.610020 -1473.313948 -1361.719003
133231  gdb_133232               CN1N=C(F)C=NC1=N       3.20200    1.449620    1.004080   1.1003   70.21 -0.2233 -0.0847  0.1386  1079.9187  0.101260 -474.151497 -474.143915 -474.142970 -474.183952  27.945 -1386.085805 -1393.770280 -1401.473581 -1289.478912
133232  gdb_133233               Cn1c(=O)ncc(n1)F       3.24723    1.448270    1.007850   2.6488   64.64 -0.2536 -0.0937  0.1599  1058.7205  0.088925 -494.053850 -494.046377 -494.045433 -494.086336  26.942 -1337.082372 -1343.946693 -1351.057625 -1247.232496
133233  gdb_133234               CN1N=C(F)N=CC1=N       3.24358    1.443130    1.004990   1.2600   69.95 -0.2227 -0.0852  0.1376  1079.8255  0.101296 -474.152610 -474.145046 -474.144101 -474.184969  27.872 -1386.784222 -1394.479993 -1402.183293 -1290.117088
133234  gdb_133235               Cn1c(=O)cnc(n1)F       3.26883    1.444830    1.008260   1.2216   64.35 -0.2502 -0.0939  0.1564  1058.7066  0.089066 -494.056189 -494.048699 -494.047755 -494.088826  26.837 -1338.550116 -1345.403769 -1352.514701 -1248.794993
133235  gdb_133236             CN1N=CC(=N)C(F)=N1       3.12588    1.463100    1.003130   3.0461   73.95 -0.2228 -0.0500  0.1728  1096.7047  0.101161 -474.129514 -474.121722 -474.120778 -474.162672  28.019 -1372.291274 -1379.843973 -1387.547901 -1276.125520
133236  gdb_133237               CN1N=CC(=N)C=C1F       3.21988    1.400000    0.981790   3.6631   76.47 -0.2091 -0.0365  0.1726  1126.1970  0.113034 -458.094322 -458.086419 -458.085475 -458.127228  28.962 -1498.812149 -1507.184374 -1515.481298 -1396.110889
133237  gdb_133238               CN1N=CC(=N)N=C1F       3.24691    1.472010    1.019360   3.9375   70.82 -0.2343 -0.0495  0.1848  1078.8444  0.101531 -474.161646 -474.153813 -474.152869 -474.195120  27.787 -1392.454394 -1399.981364 -1407.685292 -1296.486932
133238  gdb_133239               Cn1ncc(=O)c(n1)F       3.12185    1.467740    1.004700   4.7014   67.58 -0.2469 -0.0642  0.1827  1077.5498  0.088828 -494.022832 -494.015181 -494.014236 -494.056076  27.078 -1317.618298 -1324.370922 -1331.481227 -1228.244073
133239  gdb_133240               Cn1c(cc(=O)cn1)F       3.24051    1.396530    0.981990   4.9075   69.80 -0.2333 -0.0445  0.1887  1103.8748  0.100816 -477.993236 -477.985536 -477.984592 -478.025877  27.994 -1447.650713 -1455.261769 -1462.965697 -1351.520727
133240  gdb_133241               Cn1c(nc(=O)cn1)F       3.28215    1.464420    1.019140   5.6154   64.59 -0.2548 -0.0631  0.1917  1058.9886  0.089212 -494.057139 -494.049537 -494.048593 -494.090035  26.858 -1339.146249 -1345.929621 -1353.040553 -1249.553652
133241  gdb_133242               CN1N=CC(F)=CC1=N       3.31729    1.351020    0.965770   0.9903   74.07 -0.2130 -0.0548  0.1582  1128.8480  0.113300 -458.102667 -458.095051 -458.094107 -458.134832  28.811 -1504.048712 -1512.601032 -1520.897956 -1400.882467
133242  gdb_133243               Cn1c(=O)cc(cn1)F       3.34812    1.354250    0.970050   2.0942   68.51 -0.2420 -0.0628  0.1792  1107.9926  0.100990 -478.008590 -478.001036 -478.000092 -478.040914  27.818 -1457.285486 -1464.988159 -1472.692087 -1360.956579
133243  gdb_133244               CN1N=CC(F)=NC1=N       3.35368    1.418660    1.003150   2.1404   69.86 -0.2316 -0.0742  0.1574  1082.4007  0.101670 -474.163990 -474.156507 -474.155563 -474.196224  27.698 -1393.925275 -1401.671873 -1409.375801 -1297.179702
133244  gdb_133245               Cn1c(=O)nc(cn1)F       3.39724    1.421360    1.008390   3.8979   64.36 -0.2636 -0.0835  0.1801  1061.9213  0.089255 -494.066373 -494.058966 -494.058022 -494.098706  26.742 -1344.940667 -1351.846404 -1358.957336 -1254.994782
133245  gdb_133246               CN1N=CC=C(F)C1=N       2.51036    1.799830    1.055120   2.0688   73.91 -0.2110 -0.0508  0.1602  1053.0032  0.113542 -458.103252 -458.095649 -458.094705 -458.135389  28.679 -1504.415804 -1512.976282 -1521.273206 -1401.231990
133246  gdb_133247               Cn1c(=O)c(ccn1)F       2.52532    1.806520    1.060090   3.0704   68.52 -0.2374 -0.0588  0.1786  1035.1229  0.101188 -478.005321 -477.997763 -477.996819 -478.037629  27.723 -1455.234159 -1462.934322 -1470.638250 -1358.895212
133247  gdb_133248               CN1N=CN=C(F)C1=N       2.58771    1.825980    1.077730   1.1173   69.25 -0.2279 -0.0677  0.1602  1021.2958  0.101907 -474.160483 -474.152999 -474.152054 -474.192662  27.635 -1391.724601 -1399.470572 -1407.173872 -1294.944515
133248  gdb_133249               Cn1c(=O)c(ncn1)F       2.60443    1.831630    1.082620   2.7773   63.93 -0.2549 -0.0767  0.1782  1003.8466  0.089537 -494.060659 -494.053203 -494.052259 -494.093095  26.694 -1341.355081 -1348.230069 -1355.341001 -1251.473829
133249  gdb_133250             CN1N=NC(=N)C(F)=N1       3.10855    1.511860    1.023750   3.7706   69.61 -0.2450 -0.0669  0.1781  1064.8290  0.088665 -490.153541 -490.145888 -490.144944 -490.186340  27.325 -1238.764262 -1245.515004 -1252.625936 -1148.750606
133250  gdb_133251               CN1N=NC(=N)C=C1F       3.22520    1.434610    0.999210   4.4957   72.56 -0.2254 -0.0616  0.1638  1094.5193  0.100378 -474.120447 -474.112615 -474.111671 -474.153242  28.426 -1366.601650 -1374.129248 -1381.833176 -1270.208110
133251  gdb_133252               CN1N=NC(=N)N=C1F       3.25505    1.503190    1.038420   5.0550   67.21 -0.2547 -0.0798  0.1750  1049.7319  0.088678 -490.182275 -490.174502 -490.173558 -490.215747  27.328 -1256.795105 -1263.470546 -1270.581478 -1167.203763
133252  gdb_133253               Cn1nc(c(=O)nn1)F       3.13560    1.510220    1.025910   5.4607   63.14 -0.2532 -0.0792  0.1740  1045.7366  0.076295 -510.045715 -510.038223 -510.037279 -510.078354  26.452 -1183.373415 -1189.336633 -1195.854569 -1099.996922
133253  gdb_133254               Cn1c(cc(=O)nn1)F       3.23655    1.430060    0.998090   6.1465   66.05 -0.2433 -0.0692  0.1741  1074.7717  0.087927 -494.017027 -494.009360 -494.008416 -494.049651  27.579 -1313.975608 -1320.718192 -1327.829124 -1224.212328
133254  gdb_133255               Cn1c(nc(=O)nn1)F       3.26568    1.499510    1.037150   6.3751   60.93 -0.2631 -0.0887  0.1744  1030.9164  0.076177 -510.079836 -510.072179 -510.071235 -510.113381  26.523 -1204.784650 -1210.644329 -1217.162265 -1121.976679
133255  gdb_133256               CN1N=NC(F)=CC1=N       3.36563    1.391330    0.990440   1.6905   69.89 -0.2373 -0.0761  0.1612  1092.6720  0.101145 -474.133054 -474.125623 -474.124679 -474.165064  27.831 -1374.512656 -1382.291885 -1389.995813 -1277.626522
133256  gdb_133257               CN1N=NC(F)=CC1=O       3.38764    1.395890    0.994690   0.9844   64.55 -0.2684 -0.0852  0.1832  1072.1122  0.088710 -494.037145 -494.029774 -494.028830 -494.069244  26.929 -1326.599834 -1333.528161 -1340.639093 -1236.507112
133257  gdb_133258               CN1N=NC(F)=NC1=N       3.39973    1.459550    1.027690   2.0004   65.25 -0.2600 -0.0953  0.1647  1048.1521  0.089592 -490.193620 -490.186319 -490.185375 -490.225699  26.673 -1263.914195 -1270.885820 -1277.996752 -1173.448733
133258  gdb_133259               Cn1c(=O)nc(nn1)F       3.43492    1.463510    1.032880   3.0128   59.99 -0.2789 -0.1058  0.1731  1028.0333  0.077074 -510.094118 -510.086871 -510.085926 -510.126298  25.812 -1213.746733 -1219.863691 -1226.380999 -1130.082213
133259  gdb_133260               CN1N=NC=C(F)C1=N       2.51908    1.822510    1.064460   0.7119   69.82 -0.2364 -0.0688  0.1676  1029.7954  0.101222 -474.126834 -474.119338 -474.118394 -474.158897  27.880 -1370.609550 -1378.347991 -1386.051919 -1273.756674
133260  gdb_133261               Cn1c(=O)c(cnn1)F       2.53373    1.827110    1.068670   0.9324   64.69 -0.2642 -0.0780  0.1862  1012.6029  0.088782 -494.027240 -494.019789 -494.018845 -494.059423  26.987 -1320.384358 -1327.262484 -1334.373416 -1230.344346
133261  gdb_133262               CN=C1C=C(F)NN=N1       3.99495    1.123040    0.881360   3.1035   73.67 -0.2213 -0.0626  0.1586  1219.0599  0.099538 -474.113783 -474.105564 -474.104619 -474.147482  29.164 -1362.419930 -1369.704682 -1377.407983 -1266.593659
133262  gdb_133263               CN=C1C=C(F)ON=N1       1.55437    1.053520    0.641990   4.5958   65.89 -0.2521 -0.0352  0.2168  1589.4533  0.081963 -494.087819 -494.076274 -494.075330 -494.129720  33.747 -1358.398225 -1362.707330 -1369.818262 -1274.456346
133263  gdb_133264                 CN=C1C=CNN=C1F       3.11292    1.475920    1.007490   3.7966   77.19 -0.2033 -0.0333  0.1700  1107.8951  0.112790 -458.090664 -458.082632 -458.081688 -458.123628  29.533 -1496.516721 -1504.807998 -1513.104922 -1393.851856
133264  gdb_133265                   CN=c1cconc1F       3.14686    1.468640    1.007600   1.5068   72.22 -0.2379 -0.0604  0.1775  1092.4972  0.099552 -477.933211 -477.925399 -477.924455 -477.966211  28.349 -1409.984485 -1417.525261 -1425.229189 -1314.079775
133265  gdb_133266               CN=C1C=NNC(F)=C1       3.85514    1.111500    0.867450   2.5324   76.54 -0.2080 -0.0423  0.1657  1248.2292  0.112535 -458.088221 -458.080138 -458.079194 -458.121233  29.536 -1494.983717 -1503.242990 -1511.539914 -1392.348972
133266  gdb_133267              CN=c1cn[nH]c(n1)F       2.96631    1.351270    0.933690   2.4928   71.64 -0.2316 -0.0480  0.1836  1160.8035  0.101138 -474.158374 -474.150423 -474.149479 -474.191677  28.262 -1390.401184 -1397.854109 -1405.558037 -1294.326419
133267  gdb_133268                CN=c1cn[nH]cc1F       2.47191    1.577840    0.968940   3.7215   77.46 -0.2033 -0.0367  0.1667  1140.6863  0.113000 -458.082468 -458.074519 -458.073574 -458.115140  29.334 -1491.373657 -1499.717017 -1508.013314 -1388.525560
133268  gdb_133269                 CN=c1cc(onc1)F       3.93384    1.113800    0.872800   1.1542   72.17 -0.2371 -0.0675  0.1696  1229.0573  0.099208 -477.936104 -477.928139 -477.927195 -477.969781  28.392 -1411.799869 -1419.244635 -1426.948563 -1316.319982
133269  gdb_133270                 CN=c1cnoc(n1)F       3.03348    1.347440    0.938390   0.8252   67.56 -0.2647 -0.0696  0.1950  1143.2044  0.087969 -494.007325 -493.999658 -493.998714 -494.040273  27.106 -1307.887516 -1314.630100 -1321.741032 -1218.327549
133270  gdb_133271                   CN=c1cnocc1F       2.50990    1.537360    0.959010   0.7184   73.46 -0.2333 -0.0602  0.1731  1136.9444  0.099360 -477.925280 -477.917301 -477.916356 -477.959131  28.411 -1405.007711 -1412.443693 -1420.146993 -1309.637011
133271  gdb_133272                   CN=c1cnonc1F       2.59345    1.555750    0.978260   3.5990   69.28 -0.2631 -0.0824  0.1807  1105.2288  0.086899 -493.944680 -493.936860 -493.935916 -493.977944  27.741 -1268.577214 -1275.223790 -1282.334722 -1179.215540
133272  gdb_133273                 CN=C1N=CON=C1F       2.64467    1.598790    1.002560   2.4278   67.70 -0.2628 -0.0632  0.1996  1084.1760  0.088123 -493.997457 -493.989804 -493.988860 -494.030298  27.156 -1301.695257 -1308.446626 -1315.557558 -1212.068146
133273  gdb_133274               CN=C1N=NOC(F)=N1       1.57189    1.084930    0.653010   4.6896   60.80 -0.2794 -0.0312  0.2482  1551.4493  0.070885 -510.159104 -510.147479 -510.146535 -510.202232  32.541 -1254.526033 -1257.895756 -1264.413692 -1177.731482
133274  gdb_133275                 CN=C1N=NOC=C1F       2.48832    1.600640    0.979930   0.4153   71.25 -0.2423 -0.0857  0.1566  1103.4351  0.085897 -493.961537 -493.953426 -493.952481 -493.994727  28.810 -1279.155134 -1285.619104 -1292.729408 -1189.747024
133275  gdb_133276                 CN=C1N=NON=C1F       2.57204    1.626370    1.002480   2.3567   66.09 -0.2705 -0.1007  0.1698  1069.2723  0.074031 -509.979228 -509.971394 -509.970450 -510.012329  27.613 -1141.652224 -1147.400834 -1153.918770 -1058.565640
133276  gdb_133277               CN=C1NN=C(F)C=C1       4.83082    1.035890    0.857580   0.1948   75.05 -0.2108 -0.0611  0.1497  1258.1536  0.112912 -458.098388 -458.090606 -458.089661 -458.130797  29.151 -1501.363601 -1509.811754 -1518.108051 -1398.350468
133277  gdb_133278               CN=C1NN=C(F)C=N1       5.19695    1.028570    0.863200   0.8799   72.01 -0.2180 -0.0871  0.1309  1241.0071  0.100812 -474.144224 -474.136292 -474.135348 -474.177538  28.355 -1381.521932 -1388.986779 -1396.690707 -1285.454069
133278  gdb_133279               CN=C1NN=C(F)N=C1       5.08997    1.050480    0.875560   2.2996   70.76 -0.2263 -0.0832  0.1430  1223.3058  0.101047 -474.146705 -474.139006 -474.138061 -474.179213  28.137 -1383.078782 -1390.689838 -1398.393139 -1286.505147
133279  gdb_133280               CN=C1NN=CC(F)=C1       3.82430    1.129200    0.876600   1.4544   75.32 -0.2127 -0.0567  0.1560  1236.2488  0.112970 -458.095488 -458.087702 -458.086757 -458.127912  29.059 -1499.543825 -1507.989468 -1516.285765 -1396.540105
133280  gdb_133281               CN=C1NN=CC(F)=N1       2.92074    1.365910    0.936050   1.5715   71.49 -0.2251 -0.0765  0.1486  1159.1284  0.101311 -474.157506 -474.149676 -474.148732 -474.190581  28.007 -1389.856506 -1397.385359 -1405.089287 -1293.638669
133281  gdb_133282                 CN=C1NN=CC=C1F       2.45978    1.637650    0.989240   1.9510   75.52 -0.2118 -0.0507  0.1611  1122.4913  0.113229 -458.093938 -458.086177 -458.085233 -458.126315  28.897 -1498.571186 -1507.032517 -1515.329441 -1395.537973
133282  gdb_133283              CN=c1c(ncn[nH]1)F       2.56929    1.646020    1.009650   2.7511   70.49 -0.2302 -0.0661  0.1641  1089.5694  0.101551 -474.151212 -474.143561 -474.142617 -474.183621  27.911 -1385.906965 -1393.548142 -1401.252070 -1289.271206
133283  gdb_133284               CN=C1NN=NC(F)=C1       4.03277    1.134150    0.890180   2.2178   71.26 -0.2344 -0.0800  0.1544  1206.6098  0.100596 -474.123416 -474.115724 -474.114780 -474.155901  28.147 -1368.464725 -1376.080174 -1383.784102 -1271.876657
133284  gdb_133285               CN=C1NN=NC(F)=N1       3.10623    1.354550    0.948750   1.7559   66.84 -0.2516 -0.0977  0.1539  1132.1022  0.089267 -490.185821 -490.178195 -490.177251 -490.218685  26.896 -1259.020252 -1265.787937 -1272.898869 -1169.047384
133285  gdb_133286              CN=c1c(cnn[nH]1)F       2.50613    1.622710    0.991110   1.4951   71.50 -0.2350 -0.0704  0.1646  1103.7708  0.100713 -474.116120 -474.108398 -474.107454 -474.148593  28.156 -1363.886419 -1371.483043 -1379.186971 -1267.290821
133286  gdb_133287               CN=C1ON=C(F)C=C1       4.77976    1.061880    0.873550   2.3037   71.75 -0.2390 -0.0808  0.1581  1227.7290  0.099196 -477.944213 -477.936328 -477.935383 -477.977208  28.513 -1416.888339 -1424.383307 -1432.086607 -1320.980491
133287  gdb_133288               CN=C1ON=C(F)C=N1       4.91171    1.086910    0.894910   1.4556   67.73 -0.2560 -0.1063  0.1497  1189.5964  0.087031 -493.985025 -493.977201 -493.976257 -494.018593  27.674 -1293.894065 -1300.538130 -1307.649062 -1204.723154
133288  gdb_133289               CN=C1ON=C(F)N=C1       5.05144    1.074090    0.890640   1.6294   67.39 -0.2584 -0.1043  0.1542  1194.6575  0.087487 -493.992589 -493.984819 -493.983875 -494.025759  27.368 -1298.640543 -1305.318494 -1312.429426 -1209.219883
133289  gdb_133290               CN=C1ON=CC(F)=C1       3.87671    1.138830    0.885080   1.5926   71.77 -0.2367 -0.0772  0.1594  1213.8754  0.099030 -477.941798 -477.933826 -477.932882 -477.974982  28.600 -1415.372905 -1422.813279 -1430.517207 -1319.583656
133290  gdb_133291               CN=C1ON=CC(F)=N1       3.86492    1.203290    0.922870   2.4331   66.97 -0.2577 -0.0988  0.1589  1161.0625  0.087167 -493.996616 -493.988742 -493.987798 -494.030212  27.619 -1301.167522 -1307.780212 -1314.891144 -1212.014181
133291  gdb_133292                 CN=C1ON=CC=C1F       2.44391    1.672100    0.998970   2.3441   71.95 -0.2381 -0.0723  0.1657  1101.4661  0.099322 -477.941015 -477.933073 -477.932129 -477.974153  28.400 -1414.881565 -1422.340765 -1430.044693 -1319.063451
133292  gdb_133293                 CN=c1c(ncno1)F       2.55830    1.677890    1.019720   0.6735   66.74 -0.2612 -0.0893  0.1719  1068.7978  0.087744 -493.998103 -493.990271 -493.989327 -494.031507  27.298 -1302.100628 -1308.739673 -1315.850605 -1212.826805
133293  gdb_133294               CN=C1ON=NC(F)=C1       4.07095    1.139220    0.895070   1.1291   68.22 -0.2549 -0.1046  0.1503  1189.1642  0.086260 -493.975444 -493.967415 -493.966471 -494.009146  28.152 -1287.881901 -1294.397327 -1301.508259 -1198.795076
133294  gdb_133295               CN=C1ON=NC(F)=N1       4.05954    1.200990    0.933550   1.0599   63.21 -0.2749 -0.1245  0.1504  1137.7862  0.074591 -510.028146 -510.020241 -510.019297 -510.062275  27.058 -1172.348709 -1178.052766 -1184.570702 -1089.907204
133295  gdb_133296                 CN=C1ON=NC=C1F       2.51710    1.635600    0.997530   1.1096   68.68 -0.2582 -0.0967  0.1615  1086.0564  0.086314 -493.971083 -493.962953 -493.962009 -494.004856  28.294 -1285.145335 -1291.597382 -1298.708314 -1196.103063
133296  gdb_133297                  CNc1cnc(nn1)F       5.27294    1.026180    0.864690   5.3176   69.26 -0.2321 -0.0735  0.1585  1239.8791  0.101032 -474.162135 -474.154324 -474.153380 -474.195062  28.048 -1392.761246 -1400.302021 -1408.005949 -1296.450537
133297  gdb_133298                  CNc1ncc(nn1)F       5.09499    1.050850    0.875990   3.4832   69.40 -0.2300 -0.0697  0.1603  1225.6305  0.100836 -474.165672 -474.157621 -474.156677 -474.199348  28.326 -1394.980745 -1402.370918 -1410.074846 -1299.140040
133298  gdb_133299                  COc1cnc(nn1)F       5.21631    1.070960    0.893530   3.4781   63.79 -0.2532 -0.0827  0.1704  1185.7431  0.088958 -494.036787 -494.029447 -494.028503 -494.069058  26.386 -1326.375186 -1333.322966 -1340.433898 -1236.390395
133299  gdb_133300                  COc1ncc(nn1)F       5.15059    1.081120    0.898610   1.2467   63.97 -0.2513 -0.0827  0.1686  1180.2860  0.088935 -494.035012 -494.027689 -494.026745 -494.067216  26.428 -1325.261357 -1332.219805 -1339.330737 -1235.234524
133300  gdb_133301              c1c(c(c(nn1)N)N)F       2.40245    1.830380    1.042170   4.3572   69.04 -0.2255 -0.0240  0.2015  1039.2949  0.102655 -474.174006 -474.166529 -474.165585 -474.205667  29.075 -1400.210405 -1407.960769 -1415.664697 -1303.105270
133301  gdb_133302             NC1=C(F)C(=N)C=NN1       2.31260    1.899870    1.045190   4.7386   72.58 -0.2002 -0.0303  0.1699  1043.8472  0.102474 -474.146965 -474.139219 -474.138275 -474.179033  29.415 -1383.241934 -1390.823498 -1398.527426 -1286.392195
133302  gdb_133303             NC1=C(F)C(=N)C=NO1       2.33301    1.909440    1.050930   2.6842   69.24 -0.2156 -0.0533  0.1624  1025.2067  0.088908 -493.995724 -493.988122 -493.987177 -494.027769  28.648 -1300.607784 -1307.391156 -1314.501461 -1210.481176
133303  gdb_133304             NC1=C(F)C(=N)N=NN1       2.36749    1.907750    1.058530   6.1007   68.96 -0.2135 -0.0532  0.1603  1018.0066  0.089740 -490.172541 -490.164798 -490.163854 -490.204833  28.825 -1250.686933 -1257.381199 -1264.492131 -1160.355130
133304  gdb_133305             NC1=C(F)C(=N)N=NO1       2.37587    1.878710    1.049760   3.1122   68.25 -0.2151 -0.0843  0.1308  1010.9944  0.074476 -510.033656 -510.025340 -510.024396 -510.066913  29.775 -1175.806284 -1181.252435 -1187.770371 -1092.817591
133305  gdb_133306             NC1=C(F)C(=N)NN=C1       2.32601    1.897960    1.046150   3.4991   71.93 -0.2011 -0.0386  0.1625  1043.1719  0.102456 -474.156276 -474.148639 -474.147695 -474.188196  29.419 -1389.084670 -1396.734633 -1404.438561 -1292.142060
133306  gdb_133307             NC1=C(F)C(=N)NN=N1       2.37803    1.918430    1.062540   1.6842   68.82 -0.2148 -0.0607  0.1541  1014.8192  0.090044 -490.185513 -490.178000 -490.177056 -490.217383  28.622 -1258.826980 -1265.665573 -1272.776505 -1168.230368
133307  gdb_133308             NC1=C(F)C(=N)ON=C1       2.34435    1.895030    1.048890   4.7786   68.53 -0.2211 -0.0607  0.1604  1027.2678  0.088763 -494.003747 -493.996128 -493.995183 -494.035837  28.732 -1305.642289 -1312.414993 -1319.525298 -1215.543919
133308  gdb_133309             NC1=C(F)C(=N)ON=N1       2.39222    1.915820    1.064570   3.4504   65.70 -0.2326 -0.0867  0.1458  1000.1803  0.076033 -510.038355 -510.030743 -510.029799 -510.070492  28.359 -1178.754949 -1184.642866 -1191.160802 -1095.063446
133309  gdb_133310             c1c(=O)c(c(on1)N)F       2.33414    1.914100    1.052270   4.5640   63.10 -0.2365 -0.0618  0.1748  1005.8313  0.076431 -513.893328 -513.885821 -513.884877 -513.925308  27.905 -1248.624311 -1254.578744 -1261.096680 -1165.194479
133310  gdb_133311             NC1=C(F)C(=O)N=NO1       2.03248    0.988300    0.710490   3.3071   54.93 -0.2457 -0.0797  0.1660  1439.4313  0.058340 -530.020145 -530.008620 -530.007676 -530.063115  33.441 -1179.598948 -1182.142870 -1188.067810 -1109.442815
133311  gdb_133312          c1c(c(c(=O)[nH]n1)F)N       2.34660    1.895230    1.049240   4.8170   65.92 -0.2257 -0.0465  0.1792  1022.4510  0.090575 -494.064566 -494.057157 -494.056213 -494.096322  28.170 -1343.806758 -1350.711240 -1357.822172 -1253.498801
133312  gdb_133313            c1(c(nn[nH]c1=O)N)F       2.39144    1.921100    1.065800   3.0315   62.81 -0.2376 -0.0679  0.1697   993.9870  0.078061 -510.093074 -510.085738 -510.084794 -510.124841  27.454 -1213.091614 -1219.152723 -1225.670659 -1129.167933
133313  gdb_133314             c1c(c(c(=O)on1)F)N       2.35629    1.903440    1.053530   6.8108   62.54 -0.2437 -0.0703  0.1734  1006.2581  0.076651 -513.906762 -513.899306 -513.898361 -513.938692  27.801 -1257.054267 -1263.040703 -1269.558011 -1173.593060
133314  gdb_133315               c1(c(nnoc1=O)N)F       2.40026    1.927780    1.069500   5.5671   59.68 -0.2542 -0.0947  0.1596   978.8613  0.063896 -529.940511 -529.933029 -529.932085 -529.972534  27.418 -1129.627897 -1134.708837 -1140.633777 -1052.602422
133315  gdb_133316              c1c(c(c(nn1)N)O)F       2.42225    1.841120    1.046770   3.9583   64.90 -0.2280 -0.0286  0.1994  1019.3207  0.089623 -494.049095 -494.041671 -494.040727 -494.080724  28.600 -1334.098567 -1340.993636 -1348.104568 -1243.710915
133316  gdb_133317              c1c(c(c(nn1)N)F)O       2.38074    1.879560    1.051110   4.1485   64.97 -0.2313 -0.0295  0.2018  1021.0967  0.089644 -494.048721 -494.041290 -494.040346 -494.080373  28.558 -1333.863878 -1340.754555 -1347.865487 -1243.490660
133317  gdb_133318              c1c(c(c(nn1)N)F)F       2.38664    1.836710    1.038580   2.6829   61.32 -0.2409 -0.0419  0.1990  1006.2977  0.077014 -518.065488 -518.058319 -518.057375 -518.097064  27.107 -1247.825492 -1253.992023 -1260.509959 -1164.177287
133318  gdb_133319              c1c(c(c(nn1)F)N)O       2.41441    1.849970    1.048170   5.4218   64.69 -0.2309 -0.0268  0.2041  1016.9503  0.089563 -494.051268 -494.043811 -494.042867 -494.082917  28.679 -1335.462144 -1342.336505 -1349.447437 -1245.087043
133319  gdb_133320              c1c(c(c(nn1)O)N)F       2.42144    1.839250    1.046020   3.6518   64.93 -0.2309 -0.0281  0.2028  1017.4995  0.089947 -494.056242 -494.048911 -494.047967 -494.087803  28.335 -1338.583374 -1345.536801 -1352.647733 -1248.153052
133320  gdb_133321              c1c(c(c(nn1)F)N)F       2.41552    1.809020    1.035000   4.7584   60.84 -0.2454 -0.0387  0.2067  1001.1974  0.077136 -518.071343 -518.064216 -518.063272 -518.102862  27.057 -1251.499557 -1257.692443 -1264.210379 -1167.815584
133321  gdb_133322               NC1=C(F)C=NNC1=N       2.35959    1.865990    1.042490   0.6513   71.85 -0.1964 -0.0315  0.1650  1036.8176  0.102652 -474.166894 -474.159346 -474.158402 -474.198666  29.336 -1395.747561 -1403.453371 -1411.157299 -1298.712079
133322  gdb_133323          c1c(c(c(=O)[nH]n1)N)F       2.38195    1.861490    1.045420   1.8239   66.33 -0.2154 -0.0410  0.1743  1016.5931  0.090786 -494.073383 -494.066054 -494.065110 -494.105036  28.013 -1349.339505 -1356.294188 -1363.405120 -1258.966914
133323  gdb_133324               NC1=C(F)C=NOC1=N       2.37737    1.863690    1.045070   2.7100   68.42 -0.2172 -0.0536  0.1636  1021.0319  0.088801 -494.014226 -494.006603 -494.005659 -494.046260  28.798 -1312.217955 -1318.988150 -1326.099082 -1222.084445
133324  gdb_133325             c1c(c(c(=O)on1)N)F       2.39327    1.866800    1.049120   4.3860   63.01 -0.2347 -0.0658  0.1689  1000.9660  0.076706 -513.914654 -513.907228 -513.906284 -513.946532  27.722 -1262.006568 -1268.011829 -1274.529765 -1178.512730
133325  gdb_133326              c1c(c(c(nn1)O)N)F       2.42146    1.839250    1.046020   3.6514   64.93 -0.2309 -0.0281  0.2028  1017.4954  0.089948 -494.056241 -494.048910 -494.047966 -494.087802  28.334 -1338.582746 -1345.536173 -1352.647105 -1248.152424
133326  gdb_133327              c1c(c(c(nn1)F)N)O       2.41441    1.849970    1.048170   5.4218   64.69 -0.2309 -0.0268  0.2041  1016.9506  0.089563 -494.051268 -494.043811 -494.042867 -494.082917  28.679 -1335.462144 -1342.336505 -1349.447437 -1245.087043
133327  gdb_133328              c1c(c(c(nn1)F)N)F       2.41553    1.809150    1.035040   4.7559   60.84 -0.2454 -0.0388  0.2067  1001.1607  0.077143 -518.071336 -518.064213 -518.063269 -518.102853  27.051 -1251.495164 -1257.690561 -1264.208497 -1167.809937
133328  gdb_133329               NC1=C(F)N=NNC1=N       2.42579    1.892700    1.063530   2.6396   68.75 -0.2118 -0.0543  0.1575  1006.3501  0.090101 -490.195660 -490.188169 -490.187224 -490.227464  28.596 -1265.194313 -1272.046712 -1279.157016 -1174.556286
133329  gdb_133330               NC1=C(F)N=NNC1=O       2.44388    1.891490    1.066630   2.2754   63.30 -0.2303 -0.0641  0.1663   986.2997  0.078148 -510.100732 -510.093448 -510.092504 -510.132425  27.330 -1217.897078 -1223.990817 -1230.508753 -1133.926961
133330  gdb_133331               NC1=C(F)N=NOC1=N       2.44276    1.873600    1.060330   3.5212   65.87 -0.2339 -0.0788  0.1550   995.1005  0.075656 -510.051564 -510.043706 -510.042762 -510.084028  28.728 -1187.043715 -1192.777265 -1199.295201 -1103.557408
133331  gdb_133332               NC1=C(F)N=NOC1=O       2.46149    1.876780    1.064870   4.5890   60.46 -0.2505 -0.0901  0.1605   974.6824  0.063440 -529.950315 -529.942592 -529.941647 -529.982728  27.725 -1135.779995 -1140.709706 -1146.634018 -1058.999249
133332  gdb_133333               NC1=C(F)NN=CC1=N       2.35574    1.867740    1.042800   2.3967   72.73 -0.1890 -0.0292  0.1599  1037.9183  0.102536 -474.153437 -474.145805 -474.144861 -474.185279  29.449 -1387.303172 -1394.956272 -1402.660200 -1290.311616
133333  gdb_133334               NC1=C(F)NN=NC1=N       2.40800    1.880340    1.056720   3.8728   69.24 -0.2031 -0.0497  0.1534  1011.1499  0.089853 -490.179842 -490.172254 -490.171310 -490.211768  28.829 -1255.268376 -1262.059906 -1269.170838 -1164.706905
133334  gdb_133335               NC1=C(F)ON=CC1=N       2.37374    1.884200    1.051520   1.3890   68.58 -0.2112 -0.0590  0.1523  1018.9743  0.089290 -493.998780 -493.991352 -493.990408 -494.030595  28.285 -1302.525451 -1309.418010 -1316.528942 -1212.254517
133335  gdb_133336             c1c(=O)c(c(on1)F)N       2.38093    1.886470    1.053630   2.0404   63.08 -0.2284 -0.0715  0.1569   999.6045  0.076852 -513.894877 -513.887557 -513.886613 -513.926659  27.404 -1249.596322 -1255.668099 -1262.186035 -1166.042244
133336  gdb_133337               NC1=C(F)ON=NC1=N       2.47534    1.504810    0.936400   1.9997   80.11 -0.1842 -0.1062  0.0780  1105.5542  0.072933 -510.057419 -510.048378 -510.047434 -510.091336  31.915 -1190.717780 -1195.708987 -1202.226923 -1108.143243
133337  gdb_133338               NC1=C(F)ON=NC1=O       1.92930    1.018460    0.732540   4.1084   54.65 -0.2655 -0.0663  0.1992  1422.6855  0.059086 -530.028722 -530.017583 -530.016638 -530.070999  32.530 -1184.981093 -1187.767233 -1193.691545 -1114.390096
133338  gdb_133339             NC1=CC(=N)C(F)=NN1       3.24578    1.373990    0.967030   5.4038   71.76 -0.2054 -0.0279  0.1775  1112.0016  0.102637 -474.159155 -474.151521 -474.150577 -474.191123  29.396 -1390.891269 -1398.543113 -1406.247041 -1293.978779
133339  gdb_133340             NC1=CC(=N)C(F)=NO1       3.27115    1.396290    0.979240   3.9042   68.08 -0.2240 -0.0482  0.1758  1087.1450  0.089149 -494.007717 -494.000221 -493.999277 -494.039664  28.560 -1308.133499 -1314.983388 -1322.094320 -1217.945396
133340  gdb_133341               NC1=CC(=N)NN=C1F       3.19736    1.394990    0.971820   2.4583   71.38 -0.2009 -0.0419  0.1590  1106.5002  0.102209 -474.164182 -474.156543 -474.155599 -474.196117  29.730 -1394.045756 -1401.694464 -1409.398392 -1297.112559
133341  gdb_133342               NC1=CC(=N)ON=C1F       3.20460    1.415390    0.982240   4.6345   68.06 -0.2232 -0.0614  0.1618  1083.3043  0.088685 -494.011558 -494.003994 -494.003050 -494.043586  28.927 -1310.543761 -1317.350979 -1324.461911 -1220.406486
133342  gdb_133343               c1c(=O)c(noc1N)F       3.25602    1.405540    0.982210   5.9788   62.25 -0.2477 -0.0561  0.1915  1067.5341  0.076571 -513.902438 -513.894996 -513.894052 -513.934382  27.869 -1254.340918 -1260.336139 -1266.854075 -1170.888496
133343  gdb_133344            c1c(c(n[nH]c1=O)F)N       3.23104    1.393420    0.973960   4.1538   65.49 -0.2291 -0.0497  0.1793  1082.4211  0.090326 -494.073056 -494.065663 -494.064719 -494.104794  28.441 -1349.134310 -1356.048832 -1363.159764 -1258.815057
133344  gdb_133345               c1c(c(noc1=O)F)N       3.23181    1.413360    0.983520   6.7551   62.03 -0.2504 -0.0705  0.1798  1061.1257  0.076463 -513.915506 -513.908020 -513.907075 -513.947486  28.041 -1262.541205 -1268.508816 -1275.026124 -1179.111374
133345  gdb_133346               NC1=CC(F)=NNC1=N       3.25840    1.369480    0.964290   2.2021   71.10 -0.1989 -0.0306  0.1682  1103.7842  0.102282 -474.174902 -474.167162 -474.166218 -474.207115  29.591 -1400.772653 -1408.357982 -1416.061910 -1304.013903
133346  gdb_133347            c1c(c(=O)[nH]nc1F)N       3.27596    1.374550    0.968340   3.0647   65.69 -0.2181 -0.0410  0.1771  1081.6941  0.090448 -494.080639 -494.073143 -494.072199 -494.112649  28.254 -1353.892711 -1360.742599 -1367.853531 -1263.744140
133347  gdb_133348               NC1=CC(F)=NOC1=N       3.21895    1.398470    0.974920   4.3260   67.62 -0.2237 -0.0530  0.1707  1081.6591  0.088674 -494.021522 -494.013781 -494.012837 -494.054037  28.814 -1316.796261 -1323.492410 -1330.603342 -1226.964583
133348  gdb_133349               c1c(c(=O)onc1F)N       3.25833    1.398730    0.978630   5.6735   62.30 -0.2411 -0.0664  0.1748  1061.0715  0.076519 -513.920789 -513.913224 -513.912280 -513.953101  27.804 -1265.856335 -1271.774373 -1278.292309 -1182.634837
133349  gdb_133350               NC1=CNN=C(F)C1=N       2.45599    1.809590    1.042830   4.3616   72.77 -0.1877 -0.0277  0.1601  1038.5362  0.102817 -474.160362 -474.152837 -474.151893 -474.192087  29.383 -1391.648672 -1399.368915 -1407.072843 -1294.583697
133350  gdb_133351               NC1=CON=C(F)C1=N       2.45727    1.814130    1.044590   2.8658   67.94 -0.2159 -0.0578  0.1580  1024.1200  0.089552 -494.000510 -493.993182 -493.992238 -494.032205  28.236 -1303.611042 -1310.566352 -1317.677284 -1213.264806
133351  gdb_133352             c1c(c(=O)c(no1)F)N       2.47743    1.815750    1.048740   4.4031   62.75 -0.2326 -0.0731  0.1595  1007.0411  0.076995 -513.892092 -513.884826 -513.883882 -513.923811  27.423 -1247.848710 -1253.954372 -1260.472308 -1164.255098
133352  gdb_133353      NC1=[NH+]C(=N)C(F)=N[N-]1       3.26064    1.434700    0.997510   4.4302   66.62 -0.2295 -0.0482  0.1813  1068.6346  0.090704 -490.222353 -490.214988 -490.214044 -490.254138  28.165 -1281.944411 -1288.875876 -1295.986808 -1191.294461
133353  gdb_133354             NC1=NC(=N)C(F)=NO1       3.28403    1.464760    1.013210   5.0621   62.58 -0.2542 -0.0533  0.2010  1042.0064  0.077503 -510.076134 -510.068689 -510.067745 -510.108266  27.585 -1202.461611 -1208.454322 -1214.972258 -1118.766971
133354  gdb_133355               NC1=NC(=N)NN=C1F       3.22526    1.464270    1.007090   3.9631   66.74 -0.2131 -0.0564  0.1567  1058.7440  0.090216 -490.228645 -490.220744 -490.219800 -490.261514  28.948 -1285.892698 -1292.487817 -1299.598749 -1195.922967
133355  gdb_133356               NC1=NC(=N)ON=C1F       3.22262    1.480370    1.014390   4.8150   63.38 -0.2427 -0.0765  0.1662  1040.0605  0.076578 -510.069827 -510.062126 -510.061182 -510.102465  28.162 -1198.503912 -1204.335981 -1210.853917 -1115.126791
133356  gdb_133357             c1(=O)c(noc(n1)N)F       3.29386    1.473250    1.017960   5.5355   56.88 -0.2651 -0.0665  0.1986  1021.7352  0.064596 -529.970764 -529.963046 -529.962101 -530.004026  26.996 -1148.611926 -1153.544775 -1159.469087 -1072.363935
133357  gdb_133358          c1(c(n[nH]c(=O)n1)F)N       3.25322    1.460550    1.008000   4.5027   61.22 -0.2478 -0.0647  0.1831  1037.6080  0.078219 -510.132534 -510.124984 -510.124040 -510.164808  27.663 -1237.853119 -1243.779941 -1250.297877 -1154.247585
133358  gdb_133359             c1(c(noc(=O)n1)F)N       3.24560    1.480190    1.016570   6.6606   57.53 -0.2787 -0.0871  0.1916  1018.2630  0.064829 -529.974465 -529.967152 -529.966208 -530.006515  26.857 -1150.934337 -1156.121327 -1162.046267 -1073.925805
133359  gdb_133360               NC1=NC(F)=NNC1=N       3.27746    1.443920    1.002330   2.8326   66.32 -0.2143 -0.0456  0.1686  1056.6801  0.091242 -490.236885 -490.229600 -490.228656 -490.268582  28.036 -1291.063372 -1298.045037 -1305.155969 -1200.358201
133360  gdb_133361          c1(c(=O)[nH]nc(n1)F)N       3.28815    1.448730    1.005650   2.3811   61.04 -0.2344 -0.0573  0.1770  1035.5682  0.079327 -510.140517 -510.133446 -510.132502 -510.172054  26.780 -1242.862523 -1249.089922 -1255.607858 -1158.794515
133361  gdb_133362               NC1=NC(F)=NOC1=N       3.23284    1.473770    1.012290   3.9584   62.55 -0.2456 -0.0701  0.1755  1035.8594  0.077788 -510.083983 -510.076783 -510.075839 -510.115812  27.122 -1207.386929 -1213.533380 -1220.051316 -1123.502154
133362  gdb_133363             c1(c(=O)onc(n1)F)N       3.26682    1.473590    1.015520   4.6366   57.40 -0.2643 -0.0849  0.1794  1015.9783  0.065616 -529.980880 -529.973851 -529.972907 -530.012529  26.145 -1154.959807 -1160.325009 -1166.249949 -1077.699644
133363  gdb_133364              c1c(c(c(nn1)N)N)F       2.40245    1.830380    1.042170   4.3572   69.04 -0.2255 -0.0240  0.2015  1039.2949  0.102655 -474.174006 -474.166529 -474.165585 -474.205667  29.075 -1400.210405 -1407.960769 -1415.664697 -1303.105270
133364  gdb_133365              c1c(c(c(nn1)N)F)O       2.38075    1.879790    1.051190   4.1458   64.96 -0.2313 -0.0295  0.2018  1021.0267  0.089662 -494.048699 -494.041271 -494.040327 -494.080348  28.547 -1333.850073 -1340.742632 -1347.853564 -1243.474972
133365  gdb_133366              c1c(c(c(nn1)N)O)F       2.42225    1.841170    1.046790   3.9579   64.90 -0.2280 -0.0286  0.1994  1019.3107  0.089622 -494.049096 -494.041671 -494.040727 -494.080725  28.602 -1334.099194 -1340.993636 -1348.104568 -1243.711543
133366  gdb_133367              c1c(c(c(nn1)N)F)F       2.38664    1.836720    1.038580   2.6829   61.32 -0.2409 -0.0419  0.1990  1006.2959  0.077014 -518.065488 -518.058319 -518.057375 -518.097063  27.107 -1247.825492 -1253.992023 -1260.509959 -1164.176660
133367  gdb_133368             NC1=NNC(=N)C(F)=N1       3.13861    1.476250    1.004970   2.5871   67.28 -0.2043 -0.0644  0.1399  1066.3969  0.090933 -490.224079 -490.216666 -490.215722 -490.255979  28.325 -1283.027492 -1289.928836 -1297.039768 -1192.449705
133368  gdb_133369               NC1=NNC(=N)C=C1F       3.13764    1.405740    0.971750   3.1817   71.40 -0.1963 -0.0459  0.1504  1109.6747  0.102216 -474.161421 -474.153783 -474.152839 -474.193401  29.577 -1392.313204 -1399.962539 -1407.666467 -1295.408244
133369  gdb_133370               NC1=NNC(=N)N=C1F       3.18493    1.473050    1.008530   3.8457   67.23 -0.2075 -0.0676  0.1400  1063.4232  0.090644 -490.223071 -490.215550 -490.214606 -490.255269  28.436 -1282.394963 -1289.228536 -1296.339468 -1192.004174
133370  gdb_133371            c1c(c(=O)[nH]nc1N)F       3.10572    1.403160    0.967620   4.7812   65.74 -0.2180 -0.0547  0.1634  1095.6683  0.090566 -494.065632 -494.058298 -494.057354 -494.097385  28.020 -1344.475683 -1351.427228 -1358.538160 -1254.165843
133371  gdb_133372          c1(=O)c(nc(n[nH]1)N)F       3.13300    1.482230    1.006990   3.9993   61.61 -0.2258 -0.0718  0.1540  1047.0526  0.078889 -510.125406 -510.118229 -510.117284 -510.157080  27.114 -1233.380235 -1239.541118 -1246.058426 -1149.398195
133372  gdb_133373            c1c(c(n[nH]c1=O)N)F       3.17048    1.402260    0.973160   3.9995   65.52 -0.2178 -0.0559  0.1619  1086.4354  0.090408 -494.069176 -494.061826 -494.060882 -494.100923  28.180 -1346.699575 -1353.641079 -1360.752011 -1256.385970
133373  gdb_133374          c1(c(nc(=O)[nH]n1)F)N       3.22310    1.467830    1.009540   5.3897   61.39 -0.2327 -0.0754  0.1573  1042.1986  0.078609 -510.126806 -510.119570 -510.118626 -510.158623  27.208 -1234.258747 -1240.382608 -1246.900544 -1150.366442
133374  gdb_133375               NC1=NNC(F)=CC1=N       3.30548    1.363450    0.965650   1.7969   71.25 -0.1967 -0.0157  0.1810  1102.6728  0.102332 -474.167980 -474.160316 -474.159372 -474.199886  29.721 -1396.429036 -1404.062055 -1411.765983 -1299.477640
133375  gdb_133376               NC1=NNC(F)=NC1=N       3.34131    1.429360    1.001370   2.6130   65.95 -0.2169 -0.0266  0.1903  1057.4139  0.090953 -490.235732 -490.228212 -490.227268 -490.267708  28.451 -1290.339854 -1297.174055 -1304.284987 -1199.809758
133376  gdb_133377               NC1=NNC=C(F)C1=N       2.45195    1.799640    1.038380   3.2360   72.33 -0.1896 -0.0215  0.1681  1039.9111  0.102654 -474.162333 -474.154717 -474.153773 -474.194131  29.632 -1392.885492 -1400.548632 -1408.252560 -1295.866326
133377  gdb_133378               NC1=NNN=C(F)C1=N       2.53656    1.824890    1.061750   2.2379   68.85 -0.2034 -0.0452  0.1581  1007.5151  0.090781 -490.200021 -490.192525 -490.191581 -490.231808  28.620 -1267.930880 -1274.780141 -1281.891073 -1177.282185
133378  gdb_133379             NC1=NOC(=N)C(F)=C1       3.07797    1.424440    0.974980   4.3083   67.65 -0.2277 -0.0648  0.1628  1093.8083  0.088919 -494.007980 -494.000465 -493.999521 -494.040082  28.483 -1308.298534 -1315.136500 -1322.247432 -1218.207695
133379  gdb_133380             NC1=NOC(=N)C(F)=N1       3.10325    1.506210    1.015170   2.8853   63.03 -0.2375 -0.0822  0.1553  1045.0267  0.077280 -510.069289 -510.061902 -510.060958 -510.101413  27.525 -1198.166312 -1204.195419 -1210.713355 -1114.466652
133380  gdb_133381               NC1=NOC(=N)C=C1F       3.14154    1.425270    0.981360   3.7801   67.32 -0.2253 -0.0649  0.1605  1086.0842  0.088735 -494.010366 -494.002803 -494.001859 -494.042469  28.732 -1309.795771 -1316.603616 -1323.714548 -1219.705559
133381  gdb_133382               NC1=NOC(=N)N=C1F       3.18831    1.489750    1.017070   4.8230   62.93 -0.2412 -0.0852  0.1560  1042.9198  0.076901 -510.065981 -510.058523 -510.057579 -510.098437  27.725 -1196.090512 -1202.075066 -1208.593002 -1112.599185
133382  gdb_133383               c1c(c(=O)onc1N)F       3.10569    1.425310    0.978120   6.0394   61.72 -0.2472 -0.0786  0.1686  1073.8630  0.076789 -513.907807 -513.900472 -513.899527 -513.939706  27.488 -1257.710014 -1263.772378 -1270.289687 -1174.229354
133383  gdb_133384             c1(c(=O)onc(n1)N)F       3.12624    1.506620    1.017700   4.5340   57.33 -0.2548 -0.0974  0.1574  1025.9924  0.065096 -529.966636 -529.959418 -529.958474 -529.998540  26.607 -1146.021569 -1151.268172 -1157.193112 -1068.921421
133384  gdb_133385               c1c(c(noc1=O)N)F       3.16532    1.422310    0.982270   5.4442   61.43 -0.2465 -0.0778  0.1687  1064.8987  0.076641 -513.911931 -513.904571 -513.903626 -513.943838  27.663 -1260.297861 -1266.344537 -1272.861846 -1176.822221
133385  gdb_133386             c1(c(nc(=O)on1)F)N       3.21654    1.488300    1.018840   6.1398   57.13 -0.2630 -0.0977  0.1653  1021.7071  0.064842 -529.968647 -529.961395 -529.960451 -530.000742  26.663 -1147.283490 -1152.508757 -1158.433697 -1070.303196
133386  gdb_133387               NC1=NOC(F)=CC1=N       3.32371    1.382090    0.976450   1.6038   66.42 -0.2311 -0.0421  0.1890  1080.9628  0.089132 -494.016525 -494.009021 -494.008077 -494.048504  28.502 -1313.660599 -1320.505467 -1327.616399 -1223.492575
133387  gdb_133388               c1c(=O)c(noc1F)N       3.34072    1.388570    0.981000   0.8839   61.14 -0.2480 -0.0570  0.1909  1059.7846  0.076597 -513.912522 -513.905045 -513.904101 -513.944602  27.716 -1260.668719 -1266.641977 -1273.159913 -1177.301638
133388  gdb_133389               NC1=NOC(F)=NC1=N       3.35827    1.447260    1.011600   1.9346   61.36 -0.2506 -0.0518  0.1988  1037.2257  0.077631 -510.083550 -510.076126 -510.075182 -510.115710  27.359 -1207.115218 -1213.121107 -1219.639043 -1123.438148
133389  gdb_133390             c1(c(=O)nc(on1)F)N       3.38952    1.452690    1.016870   2.9403   56.17 -0.2653 -0.0687  0.1966  1016.7601  0.064880 -529.976737 -529.969195 -529.968251 -530.010375  26.605 -1152.360038 -1157.403327 -1163.328267 -1076.347990
133390  gdb_133391               NC1=NOC=C(F)C1=N       2.44979    1.804800    1.039650   0.5821   67.11 -0.2247 -0.0505  0.1741  1025.4553  0.089312 -494.005362 -493.997900 -493.996955 -494.037193  28.535 -1306.655716 -1313.526939 -1320.637244 -1216.394821
133391  gdb_133392             c1c(c(=O)c(no1)N)F       2.46439    1.808170    1.043260   1.5186   62.00 -0.2409 -0.0670  0.1739  1008.3387  0.076744 -513.897140 -513.889720 -513.888776 -513.929017  27.749 -1251.016375 -1257.025401 -1263.543337 -1167.521910
133392  gdb_133393               NC1=NON=C(F)C1=N       2.52457    1.818020    1.057400   2.9045   63.85 -0.2418 -0.0812  0.1605   998.8464  0.076812 -510.021854 -510.014495 -510.013551 -510.053654  27.842 -1168.400423 -1174.447099 -1180.965035 -1084.497449
133393  gdb_133394               c1(=O)c(nonc1F)N       2.54159    1.821240    1.061340   3.0648   58.93 -0.2572 -0.0996  0.1576   982.0671  0.064174 -529.909633 -529.902307 -529.901362 -529.941489  27.099 -1110.251674 -1115.430505 -1121.354818 -1033.121405
133394  gdb_133395             FC1=C(F)C(=N)C=NO1       2.34849    1.881290    1.044540   1.7577   59.82 -0.2482 -0.0740  0.1743   989.3622  0.064194 -537.884315 -537.877361 -537.876417 -537.916054  25.503 -1146.408742 -1151.821635 -1157.746575 -1069.600386
133395  gdb_133396             OC1=C(F)C(=N)N=NO1       1.93964    1.064970    0.764340   1.3685   57.10 -0.2484 -0.0519  0.1965  1371.3002  0.058672 -530.005548 -529.994797 -529.993853 -530.046352  32.188 -1170.439199 -1173.468813 -1179.393753 -1098.923881
133396  gdb_133397             FC1=C(F)C(=N)N=NO1       1.96129    1.026800    0.740900   3.0895   53.56 -0.2623 -0.0656  0.1967  1376.9775  0.045880 -554.023530 -554.012958 -554.012014 -554.064374  30.986 -1085.163236 -1087.416621 -1092.748565 -1020.445723
133397  gdb_133398             FC1=C(F)C(=N)NN=C1       2.33516    1.863040    1.036280   2.8054   63.14 -0.2245 -0.0591  0.1653  1007.8009  0.077542 -518.047719 -518.040681 -518.039737 -518.079381  26.410 -1236.675284 -1242.924019 -1249.441955 -1153.081045
133398  gdb_133399               OC1=C(F)C=NOC1=N       2.39342    1.876040    1.051690   0.2790   63.39 -0.2397 -0.0687  0.1710  1000.4453  0.076971 -513.888470 -513.881439 -513.880495 -513.920071  26.523 -1245.575872 -1251.828999 -1258.346935 -1161.908215
133399  gdb_133400             FC1=C(F)C(=N)ON=C1       2.34853    1.861640    1.038470   2.1567   59.52 -0.2522 -0.0825  0.1696   992.1685  0.063822 -537.893132 -537.886103 -537.885159 -537.924987  25.738 -1151.941489 -1157.307319 -1163.232259 -1075.205924
133400  gdb_133401             FC1=C(F)C(=N)ON=N1       2.40537    1.886030    1.057140   0.1490   56.37 -0.2726 -0.1110  0.1616   964.1465  0.051185 -553.925740 -553.918747 -553.917803 -553.957634  25.222 -1023.799131 -1028.298371 -1033.630315  -953.465413
133401  gdb_133402             c1c(=O)c(c(on1)F)F       2.35079    1.883130    1.045560   1.6108   54.19 -0.2739 -0.0869  0.1870   970.8755  0.051764 -557.779473 -557.772638 -557.771694 -557.811144  24.642 -1092.890382 -1097.489396 -1102.821340 -1022.776919
133402  gdb_133403             OC1=C(F)C(=O)N=NO1       2.02061    0.992730    0.719310   1.0130   51.26 -0.2559 -0.0877  0.1682  1413.9003  0.046918 -549.898227 -549.887514 -549.886570 -549.940209  31.090 -1115.365245 -1117.530151 -1122.862095 -1051.326696
133403  gdb_133404             FC1=C(F)C(=O)N=NO1       1.92897    1.015030    0.742030   1.9676   47.83 -0.2715 -0.1027  0.1687  1370.6516  0.034280 -573.915513 -573.905037 -573.904093 -573.956902  29.787 -1029.652535 -1031.077608 -1035.816556  -972.014579
133404  gdb_133405          c1c(c(c(=O)[nH]n1)F)F       2.35758    1.856720    1.038690   2.8855   57.46 -0.2526 -0.0694  0.1832   987.9193  0.065714 -537.954441 -537.947642 -537.946698 -537.985949  25.066 -1190.413438 -1195.923595 -1201.848535 -1113.460127
133405  gdb_133406             c1c(c(c(=O)on1)F)F       2.36343    1.864910    1.042390   3.7709   53.95 -0.2810 -0.0955  0.1855   972.3201  0.051795 -557.793701 -557.786875 -557.785931 -557.825374  24.645 -1101.818580 -1106.423241 -1111.755185 -1031.706372
133406  gdb_133407             FC1=C(F)C(=O)ON=N1       2.41901    1.891500    1.061490   2.0874   50.79 -0.3033 -0.1232  0.1801   944.1092  0.039131 -573.824685 -573.817896 -573.816952 -573.856392  24.118  -972.657148  -976.395846  -981.134794  -908.943649
133407  gdb_133408             OC1=CC(=N)C(F)=NN1       3.25877    1.374620    0.968040   4.9643   67.34 -0.2156 -0.0366  0.1790  1088.8605  0.089693 -494.032364 -494.024856 -494.023912 -494.064292  28.462 -1323.599714 -1330.442072 -1337.553004 -1233.399687
133408  gdb_133409             FC1=CC(=N)C(F)=NO1       3.29185    1.368910    0.966850   0.5740   58.65 -0.2573 -0.0697  0.1876  1045.7098  0.064567 -537.900762 -537.893987 -537.893043 -537.932321  25.258 -1156.729383 -1162.254600 -1168.179540 -1079.808075
133409  gdb_133410               FC1=CC(=N)NN=C1F       3.12960    1.394760    0.964790   1.1370   62.47 -0.2244 -0.0653  0.1591  1071.2158  0.077343 -518.055023 -518.047987 -518.047043 -518.086737  26.585 -1241.258610 -1247.508600 -1254.026536 -1157.697002
133410  gdb_133411               FC1=CC(=N)ON=C1F       3.13397    1.415210    0.974950   1.3921   58.90 -0.2550 -0.0868  0.1681  1048.1327  0.063785 -537.899869 -537.892895 -537.891951 -537.931717  25.781 -1156.169017 -1161.569360 -1167.494300 -1079.429059
133411  gdb_133412               c1c(=O)c(noc1F)F       3.28084    1.375900    0.969370   2.4266   53.29 -0.2778 -0.0821  0.1957  1027.2099  0.052030 -557.793085 -557.786392 -557.785447 -557.824640  24.453 -1101.432035 -1106.120154 -1111.451471 -1031.245781
133412  gdb_133413            c1c(c(n[nH]c1=O)F)F       3.16274    1.392040    0.966600   1.0548   56.88 -0.2533 -0.0760  0.1774  1047.8770  0.065524 -537.962095 -537.955338 -537.954394 -537.993591  25.189 -1195.216392 -1200.752904 -1206.677844 -1118.255551
133413  gdb_133414               c1c(c(noc1=O)F)F       3.15748    1.412420    0.975880   3.2733   53.31 -0.2861 -0.1004  0.1856  1027.0445  0.051733 -557.800808 -557.794041 -557.793096 -557.832458  24.691 -1106.278287 -1110.919971 -1116.251287 -1036.151646
133414  gdb_133415               c1c(nnc(n1)C=O)F       5.51327    1.052360    0.883690   4.2861   61.62 -0.2655 -0.1031  0.1624  1148.6062  0.064985 -492.834609 -492.827724 -492.826779 -492.866616  24.348 -1199.849291 -1205.305482 -1211.229794 -1123.069800
133415  gdb_133416                 C#Cc1ncc(nn1)F       6.17722    1.048340    0.896240   2.2810   69.83 -0.2579 -0.0904  0.1675  1146.7554  0.064791 -455.659150 -455.652228 -455.651284 -455.690818  25.523 -1226.423042 -1231.856643 -1237.781583 -1149.686849
133416  gdb_133417               c1c(nnc(n1)C#N)F       6.16259    1.052120    0.898690   4.4514   62.93 -0.2829 -0.1141  0.1688  1118.2957  0.054373 -471.758261 -471.751692 -471.750748 -471.789713  23.527 -1140.011916 -1144.777846 -1150.109790 -1069.517554
133417  gdb_133418               FC1=CON=C(F)C1=N       2.47783    1.754160    1.027060   1.2868   59.27 -0.2529 -0.0722  0.1807   993.8579  0.064580 -537.889099 -537.882300 -537.881356 -537.920650  25.345 -1149.410745 -1154.920902 -1160.845842 -1072.484417
133418  gdb_133419             c1c(c(=O)c(no1)F)F       2.49716    1.751590    1.029480   3.1703   53.97 -0.2778 -0.0886  0.1892   978.2480  0.052041 -557.779711 -557.772982 -557.772038 -557.811269  24.540 -1093.039729 -1097.705259 -1103.037203 -1022.855358
133419  gdb_133420             FC1=NC(=N)C(F)=NO1       3.31961    1.430590    0.999750   1.3103   53.89 -0.2884 -0.0792  0.2093  1003.8888  0.052999 -553.963596 -553.956954 -553.956010 -553.995241  24.089 -1047.554112 -1052.273607 -1057.605551  -977.064143
133420  gdb_133421             c1(=O)c(noc(n1)O)F       3.32288    1.469880    1.019090   4.3380   52.53 -0.2818 -0.0831  0.1988  1001.4762  0.052999 -549.840431 -549.833600 -549.832656 -549.872189  24.801 -1079.097734 -1083.698630 -1089.030574 -1008.643534
133421  gdb_133422             c1(=O)c(noc(n1)F)F       3.33537    1.436380    1.004010   2.0036   48.51 -0.2985 -0.0975  0.2010   984.8523  0.040506 -573.854923 -573.848379 -573.847435 -573.886555  23.274  -991.631765  -995.524203 -1000.263151  -927.871203
133422  gdb_133423               c1c(nnc(n1)F)C=O       5.55561    1.049570    0.882790   3.7371   61.74 -0.2697 -0.1120  0.1577  1149.0282  0.065181 -492.838426 -492.831569 -492.830625 -492.870440  24.152 -1202.244493 -1207.718254 -1213.643194 -1125.469394
133423  gdb_133424                 C#Cc1cnc(nn1)F       6.19703    1.046140    0.895050   3.4989   69.64 -0.2590 -0.0941  0.1648  1147.5572  0.065049 -455.666248 -455.659355 -455.658411 -455.697925  25.351 -1230.877101 -1236.328899 -1242.253839 -1154.146556
133424  gdb_133425               c1c(nnc(n1)F)C#N       6.17453    1.050120    0.897490   2.7448   62.91 -0.2832 -0.1178  0.1654  1118.7395  0.054620 -471.765243 -471.758698 -471.757753 -471.796730  23.345 -1144.393183 -1149.174174 -1154.505491 -1073.920785
133425  gdb_133426             FC1=NNC(=N)C(=N)N1       3.15421    1.435950    0.986740   2.7909   66.43 -0.2203 -0.0343  0.1859  1068.9711  0.090332 -490.204844 -490.197304 -490.196360 -490.237487  28.137 -1270.957356 -1277.779006 -1284.889938 -1180.845809
133426  gdb_133427               FC1=CC(F)=NNC1=N       3.13017    1.369290    0.952580   1.1723   62.59 -0.2235 -0.0624  0.1611  1073.3254  0.077468 -518.057170 -518.050191 -518.049247 -518.088823  26.468 -1242.605872 -1248.891630 -1255.409566 -1159.005985
133427  gdb_133428             FC1=NNC(=N)C(F)=N1       3.17030    1.445210    0.992690   0.7434   58.09 -0.2377 -0.0859  0.1518  1025.2148  0.066134 -534.118513 -534.111755 -534.110811 -534.150089  25.182 -1132.494985 -1138.030242 -1143.955182 -1055.224154
133428  gdb_133429               FC1=NNC(=N)NC1=N       3.23604    1.448110    1.000420   2.2865   66.92 -0.2401 -0.0568  0.1833  1062.8674  0.090935 -490.220651 -490.213193 -490.212248 -490.253000  27.953 -1280.876391 -1287.749497 -1294.859801 -1190.580356
133429  gdb_133430               FC1=NNC(=N)NC1=O       3.22215    1.453940    1.001870   3.3874   61.43 -0.2477 -0.0675  0.1802  1045.8176  0.078696 -510.117552 -510.110320 -510.109376 -510.149601  26.874 -1228.451779 -1234.578149 -1241.096085 -1144.705055
133430  gdb_133431             FC1=NNC(=O)C(=N)N1       3.16909    1.438900    0.989590   4.1085   61.28 -0.2389 -0.0465  0.1924  1048.1708  0.078644 -510.110103 -510.102933 -510.101989 -510.142081  26.750 -1223.777464 -1229.942740 -1236.460676 -1139.986188
133431  gdb_133432          c1(=O)c(nc(n[nH]1)O)F       3.16262    1.482940    1.009560   3.4324   56.76 -0.2469 -0.0821  0.1648  1024.0651  0.066732 -530.001305 -529.994504 -529.993560 -530.032767  25.422 -1167.776679 -1173.284953 -1179.209893 -1090.399171
133432  gdb_133433               FC1=NNC(=O)NC1=N       3.25730    1.447170    1.002000   1.2377   61.24 -0.2591 -0.0647  0.1944  1040.5831  0.079293 -510.129844 -510.122781 -510.121837 -510.161667  26.411 -1236.165120 -1242.397539 -1248.915475 -1152.276579
133433  gdb_133434             FC1=NOC(=N)C(=N)N1       3.17107    1.467200    1.003090   1.3026   61.69 -0.2574 -0.0587  0.1988  1041.7817  0.077646 -510.066303 -510.059059 -510.058115 -510.098577  26.754 -1196.292570 -1202.411410 -1208.929346 -1112.687036
133434  gdb_133435             FC1=NOC(=N)C(=N)O1       3.13708    1.515410    1.021810   1.6938   58.01 -0.2767 -0.0739  0.2028  1015.3073  0.064277 -529.924473 -529.917288 -529.916344 -529.957378  25.694 -1119.563907 -1124.831218 -1130.756158 -1043.091895
133435  gdb_133436             FC1=NOC(=N)C(=O)O1       3.16990    1.517300    1.026130   1.3840   53.28 -0.2883 -0.0942  0.1940   996.3825  0.052118 -549.822325 -549.815316 -549.814372 -549.854877  24.782 -1067.736056 -1072.225256 -1077.557200  -997.780098
133436  gdb_133437               OC1=CC(F)=NOC1=N       3.28692    1.400270    0.981950   1.6657   62.66 -0.2469 -0.0706  0.1763  1057.7465  0.077144 -513.898079 -513.891166 -513.890222 -513.929592  26.349 -1251.605606 -1257.932779 -1264.450715 -1167.882728
133437  gdb_133438               FC1=CC(F)=NOC1=N       3.09472    1.397340    0.962670   1.8656   59.03 -0.2557 -0.0854  0.1703  1051.3127  0.063902 -537.902169 -537.895247 -537.894303 -537.933968  25.654 -1157.612288 -1163.045261 -1168.970201 -1080.841582
133438  gdb_133439             OC1=NOC(=N)C(F)=N1       3.13539    1.506210    1.017440   1.8854   58.42 -0.2579 -0.0931  0.1648  1022.4685  0.065152 -529.944776 -529.937801 -529.936856 -529.976640  25.768 -1132.304222 -1137.703310 -1143.627622 -1055.178974
133439  gdb_133440               OC1=NC(F)=NOC1=N       3.15936    1.488790    1.011940   2.0490   58.43 -0.2602 -0.0881  0.1721  1020.2302  0.065349 -529.948400 -529.941500 -529.940556 -529.980259  25.508 -1134.578315 -1140.024466 -1145.949406 -1057.449929
133440  gdb_133441             FC1=NOC(=N)C(F)=N1       3.13779    1.472980    1.002420   0.5517   54.49 -0.2764 -0.1067  0.1697  1005.1538  0.052432 -553.959825 -553.953099 -553.952155 -553.991609  24.397 -1045.187776 -1049.854560 -1055.186504  -974.785031
133441  gdb_133442               FC1=NOC(=N)N=C1F       3.17362    1.478100    1.008430   1.6481   54.53 -0.2764 -0.1095  0.1669  1006.3175  0.051985 -553.953075 -553.946220 -553.945275 -553.985276  24.740 -1040.952090 -1045.537926 -1050.869242  -970.811016
133442  gdb_133443               FC1=NOC(=N)NC1=N       3.24375    1.467540    1.010410   0.7889   63.00 -0.2643 -0.0759  0.1884  1041.3640  0.077696 -510.067953 -510.060762 -510.059818 -510.100078  26.757 -1197.327960 -1203.480058 -1209.997994 -1113.628927
133443  gdb_133444               FC1=NOC(=N)NC1=O       3.22790    1.474690    1.012240   1.2010   57.53 -0.2781 -0.0872  0.1910  1024.1080  0.065323 -529.963302 -529.956244 -529.955300 -529.995356  25.804 -1143.929454 -1149.276458 -1155.201398 -1066.923432
133444  gdb_133445               FC1=NOC(=N)OC1=O       3.26714    1.510260    1.032830   1.7615   53.89 -0.2976 -0.1076  0.1900   995.5849  0.051970 -549.823591 -549.816534 -549.815590 -549.856369  24.938 -1068.530483 -1072.989562 -1078.321506  -998.716342
133445  gdb_133446             FC1=NOC(=O)C(=N)O1       3.17678    1.511520    1.024200   3.6469   52.91 -0.2967 -0.0909  0.2057   996.1771  0.052228 -549.821740 -549.814766 -549.813822 -549.854092  24.741 -1067.368964 -1071.880126 -1077.212070  -997.287504
133446  gdb_133447            c1(=O)c(=O)onc(o1)F       3.19434    1.515330    1.027780   2.2217   48.22 -0.3117 -0.1119  0.1998   978.2228  0.039991 -569.717300 -569.710475 -569.709531 -569.749429  23.888 -1014.102862 -1017.818970 -1022.557918  -950.619032
133447  gdb_133448               c1c(c(=O)onc1F)F       3.12179    1.398300    0.965730   3.8372   53.42 -0.2830 -0.1001  0.1829  1031.5386  0.051810 -557.801051 -557.794316 -557.793372 -557.832650  24.620 -1106.430771 -1111.092536 -1116.424480 -1036.272128
133448  gdb_133449             c1(c(=O)onc(n1)F)F       3.15768    1.473830    1.004830   1.5781   49.10 -0.3030 -0.1231  0.1799   986.3921  0.040292 -573.855725 -573.849178 -573.848234 -573.887283  23.431  -992.135027  -996.025583 -1000.764531  -928.328029
133449  gdb_133450             c1(c(noc(=O)n1)F)F       3.20014    1.477100    1.010620   3.0188   49.04 -0.3112 -0.1230  0.1882   985.0730  0.039952 -573.854764 -573.848115 -573.847171 -573.886607  23.660  -991.531991  -995.358541 -1000.097489  -927.903833
133450  gdb_133451               FC1=NOC(=O)NC1=N       3.26193    1.465840    1.011360   2.7256   57.36 -0.2958 -0.0846  0.2111  1020.6651  0.065828 -529.972310 -529.965386 -529.964442 -530.004109  25.484 -1149.582055 -1155.013146 -1160.938086 -1072.416019
133451  gdb_133452               FC1=NOC(=O)OC1=N       3.27308    1.501780    1.029440   1.9980   53.87 -0.3130 -0.0977  0.2153   994.1915  0.052385 -549.833707 -549.826798 -549.825854 -549.865817  24.640 -1074.878364 -1079.430314 -1084.762258 -1004.645047
133452  gdb_133453               FC1=NON=C(F)C1=N       2.55202    1.764490    1.043210   1.7096   55.76 -0.2827 -0.1006  0.1820   967.8614  0.051943 -553.905429 -553.898715 -553.897771 -553.936975  24.697 -1011.053796 -1015.728111 -1021.060054  -940.501704
133453  gdb_133454               c1(=O)c(nonc1F)F       2.57085    1.762720    1.045720   0.3958   50.72 -0.2990 -0.1210  0.1780   952.5496  0.039426 -573.791732 -573.785100 -573.784156 -573.823274  23.883  -951.978844  -955.816061  -960.555009  -888.161806
133454  gdb_133455                c1c(nnc(n1)F)CO       5.15226    1.019760    0.855810   4.3533   62.49 -0.2499 -0.0821  0.1678  1217.2307  0.088757 -494.032238 -494.024619 -494.023675 -494.065484  26.905 -1323.520647 -1330.293352 -1337.404284 -1234.147678
133455  gdb_133456                c1c(nnc(n1)CO)F       4.97373    1.040890    0.865350   2.9753   63.19 -0.2639 -0.0956  0.1684  1203.9688  0.088648 -494.031011 -494.023506 -494.022562 -494.063906  26.852 -1322.750694 -1329.594935 -1336.705867 -1233.157469
133456  gdb_133457           c1cc([nH]c1)C(F)(F)F       3.48585    1.209760    1.063950   2.4656   57.21 -0.2290  0.0122  0.2412  1072.4427  0.087544 -547.153444 -547.146072 -547.145127 -547.186527  27.185 -1366.991333 -1373.919660 -1381.029965 -1278.050718
133457  gdb_133458              c1cc(oc1)C(F)(F)F       3.52756    1.233400    1.087060   2.7119   53.32 -0.2492 -0.0135  0.2357  1043.6893  0.074937 -567.017378 -567.010258 -567.009314 -567.050094  25.802 -1293.879632 -1300.077539 -1306.595475 -1211.446285
133458  gdb_133459           c1c([nH]cn1)C(F)(F)F       3.56158    1.205210    1.067870   2.6827   52.87 -0.2522 -0.0023  0.2499  1049.2625  0.076136 -563.209972 -563.202730 -563.201786 -563.243902  25.839 -1253.858991 -1259.979714 -1266.497650 -1171.827249
133459  gdb_133460              c1c(ocn1)C(F)(F)F       3.60492    1.228080    1.090300   0.9282   49.10 -0.2757 -0.0302  0.2455  1021.2975  0.063631 -583.074996 -583.068052 -583.067108 -583.107592  24.508 -1181.431275 -1186.850442 -1192.775382 -1105.300000
133460  gdb_133461           c1cnc([nH]1)C(F)(F)F       3.54420    1.243870    1.096620   4.0217   53.07 -0.2475 -0.0014  0.2462  1034.8816  0.076113 -563.208978 -563.201814 -563.200870 -563.242768  25.807 -1253.235247 -1259.404915 -1265.922851 -1171.115654
133461  gdb_133462              c1coc(n1)C(F)(F)F       3.58349    1.268760    1.120810   2.9488   49.26 -0.2716 -0.0306  0.2410  1006.6382  0.063353 -583.072142 -583.065147 -583.064203 -583.105363  24.643 -1179.640364 -1185.027529 -1190.952469 -1103.901283
133462  gdb_133463             c1c[nH]cc1C(F)(F)F       3.49797    1.177070    1.040330   4.3244   56.48 -0.2289  0.0242  0.2531  1087.6310  0.087572 -547.155236 -547.147838 -547.146894 -547.188855  27.250 -1368.115830 -1375.027841 -1382.138773 -1279.511559
133463  gdb_133464           c1c(nc[nH]1)C(F)(F)F       3.55233    1.213020    1.073620   5.5238   52.56 -0.2513  0.0094  0.2606  1048.1532  0.076235 -563.212078 -563.204959 -563.204015 -563.244757  25.847 -1255.180525 -1261.378431 -1267.896367 -1172.363770
133464  gdb_133465                c1cocc1C(F)(F)F       3.53995    1.174050    1.041950   2.0127   52.38 -0.2496 -0.0050  0.2446  1069.2305  0.074985 -567.019113 -567.011973 -567.011028 -567.052098  25.859 -1294.968360 -1301.153717 -1307.671025 -1212.703813
133465  gdb_133466              c1c(nco1)C(F)(F)F       3.59488    1.208580    1.074020   2.8992   48.48 -0.2756 -0.0223  0.2533  1030.8765  0.063608 -583.077078 -583.070156 -583.069212 -583.109621  24.579 -1182.737748 -1188.170721 -1194.095661 -1106.573216
133466  gdb_133467             c1cn[nH]c1C(F)(F)F       3.56269    1.208120    1.070190   0.1743   52.88 -0.2686 -0.0105  0.2580  1048.8476  0.076271 -563.191956 -563.184803 -563.183859 -563.225053  25.733 -1242.553789 -1248.730360 -1255.248296 -1159.999332
133467  gdb_133468                c1cnoc1C(F)(F)F       3.59719    1.228100    1.090080   2.8221   49.57 -0.2910 -0.0442  0.2468  1023.5001  0.062941 -583.038045 -583.031051 -583.030107 -583.070791  24.788 -1158.244190 -1163.631982 -1169.556922 -1082.207041
133468  gdb_133469              c1c(onn1)C(F)(F)F       3.66256    1.218980    1.089050   2.0386   46.31 -0.3082 -0.0713  0.2369  1005.1565  0.050294 -599.076820 -599.069831 -599.068887 -599.109502  24.412 -1033.971680 -1038.473429 -1043.805373  -964.271745
133469  gdb_133470           c1c(cn[nH]1)C(F)(F)F       3.56479    1.172950    1.042990   3.0132   52.36 -0.2699  0.0003  0.2702  1066.3760  0.076306 -563.194643 -563.187438 -563.186494 -563.230007  25.735 -1244.239905 -1250.383846 -1256.901782 -1163.108012
133470  gdb_133471           c1c(nn[nH]1)C(F)(F)F       3.60993    1.210080    1.076590   4.9843   49.00 -0.2886 -0.0241  0.2645  1028.3185  0.064053 -579.227455 -579.220472 -579.219528 -579.260276  24.784 -1116.225559 -1121.619627 -1127.544567 -1039.875284
133471  gdb_133472              c1c(con1)C(F)(F)F       3.57612    1.168220    1.040400   0.8759   48.83 -0.2925 -0.0366  0.2559  1052.6212  0.063012 -583.040832 -583.033812 -583.032868 -583.074046  24.773 -1159.993057 -1165.364534 -1171.289474 -1084.249583
133472  gdb_133473              c1c(nno1)C(F)(F)F       3.59561    1.204700    1.071040   2.6539   45.81 -0.3091 -0.0657  0.2434  1016.8763  0.050286 -599.079401 -599.072419 -599.071475 -599.112142  24.435 -1035.591280 -1040.097423 -1045.429366  -965.928369
133473  gdb_133474              c1nc(on1)C(F)(F)F       3.65904    1.260770    1.122400   1.0671   45.36 -0.3242 -0.0616  0.2626   987.9200  0.051293 -599.095775 -599.088883 -599.087939 -599.129350  23.677 -1045.866113 -1050.428731 -1055.760675  -976.726544
133474  gdb_133475             c1c[nH]nc1C(F)(F)F       3.55058    1.215120    1.075230   4.4851   52.58 -0.2665 -0.0039  0.2626  1047.6512  0.076234 -563.193318 -563.186181 -563.185237 -563.226666  25.779 -1243.408456 -1249.595067 -1256.113003 -1161.011504
133475  gdb_133476           c1[nH]nc(n1)C(F)(F)F       3.60693    1.250320    1.108640   4.9040   48.50 -0.2936 -0.0171  0.2765  1009.9353  0.064692 -579.251133 -579.244179 -579.243235 -579.284213  24.538 -1131.083717 -1136.495983 -1142.420923 -1054.895967
133476  gdb_133477           c1c(n[nH]n1)C(F)(F)F       3.62080    1.210570    1.078150   2.1442   48.66 -0.2982 -0.0316  0.2667  1026.8164  0.064746 -579.232329 -579.225356 -579.224412 -579.265665  24.483 -1119.284038 -1124.684381 -1130.609321 -1043.256930
133477  gdb_133478                c1conc1C(F)(F)F       3.58357    1.210120    1.074840   3.4209   49.06 -0.2892 -0.0381  0.2512  1032.2720  0.062884 -583.038516 -583.031511 -583.030567 -583.071791  24.839 -1158.539746 -1163.920636 -1169.845576 -1082.834550
133478  gdb_133479              c1nc(no1)C(F)(F)F       3.64261    1.243600    1.107020   2.5524   44.97 -0.3267 -0.0553  0.2714   995.6387  0.051413 -599.098301 -599.091489 -599.090545 -599.130964  23.649 -1047.451200 -1052.064019 -1057.395963  -977.739343
133479  gdb_133480              c1c(non1)C(F)(F)F       3.62383    1.204070    1.073650   2.0032   45.55 -0.3411 -0.0737  0.2673  1015.8588  0.050710 -599.059501 -599.052600 -599.051655 -599.092917  23.937 -1023.103851 -1027.660822 -1032.992138  -953.864508
133480  gdb_133481              c1(nnon1)C(F)(F)F       3.65865    1.239360    1.105140   0.4014   42.26 -0.3557 -0.1006  0.2551   981.0986  0.038206 -615.098097 -615.091269 -615.090325 -615.130990  23.377  -898.719017  -902.432616  -907.171564  -835.528861
133481  gdb_133482                CC#CC#CC(F)(F)F       5.49376    0.523870    0.523860   4.1177   73.32 -0.2643 -0.0390  0.2253  2013.7301  0.071413 -529.807264 -529.797893 -529.796949 -529.844656  30.843 -1298.707059 -1303.493070 -1310.011006 -1219.463968
133482  gdb_133483              CC#CC(=O)C(F)(F)F       2.96811    0.965110    0.840040   4.2058   58.81 -0.2860 -0.0809  0.2051  1333.0999  0.071049 -566.974540 -566.965225 -566.964281 -567.012139  30.267 -1266.998402 -1271.818926 -1278.336862 -1187.629181
133483  gdb_133484               CC#CC(C)C(F)(F)F       2.73122    0.965030    0.834560   2.2229   66.15 -0.2583  0.0463  0.3046  1400.6817  0.118183 -532.245956 -532.235921 -532.234977 -532.283609  34.173 -1573.304998 -1581.228554 -1590.118474 -1467.483762
133484  gdb_133485               CC#CC(N)C(F)(F)F       2.76043    0.972570    0.841750   1.2630   62.53 -0.2562  0.0365  0.2927  1372.1928  0.107447 -548.287234 -548.277377 -548.276433 -548.324250  33.627 -1450.603143 -1457.749215 -1466.046139 -1350.759558
133485  gdb_133486               CC#CC(O)C(F)(F)F       2.81363    0.969840    0.844180   2.7364   59.10 -0.2693  0.0227  0.2920  1354.1271  0.094609 -568.165110 -568.155341 -568.154397 -568.202810  32.864 -1386.240172 -1392.552913 -1400.256841 -1293.563368
133486  gdb_133487                 CC#CCCC(F)(F)F       4.52083    0.573280    0.564590   2.2980   66.54 -0.2531  0.0536  0.3067  1917.4173  0.118643 -532.246955 -532.236988 -532.236044 -532.284859  33.488 -1573.931879 -1581.898106 -1590.788026 -1468.268149
133487  gdb_133488              CC(=O)C#CC(F)(F)F       3.64744    0.693610    0.652060   2.5592   57.73 -0.2833 -0.0809  0.2023  1618.8011  0.070963 -566.969388 -566.960231 -566.959286 -567.007620  30.183 -1263.765475 -1268.685146 -1275.202454 -1184.793468
133488  gdb_133489            C(#CC(F)(F)F)C(=O)N       3.79353    0.692790    0.653130   3.8484   54.00 -0.2810 -0.0547  0.2263  1581.9275  0.060683 -583.040255 -583.031243 -583.030299 -583.079143  29.911 -1159.630984 -1163.752464 -1169.677404 -1087.447997
133489  gdb_133490            CC(=O)C(=O)C(F)(F)F       2.72629    1.295390    1.047050   2.2746   48.76 -0.2683 -0.1147  0.1536  1091.9312  0.070421 -604.145143 -604.136124 -604.135179 -604.180466  30.119 -1237.377467 -1242.383106 -1248.900415 -1156.324012
133490  gdb_133491          C(=O)(C(=N)N)C(F)(F)F       2.72287    1.326650    1.060680   4.0943   50.44 -0.2665 -0.0869  0.1796  1066.3954  0.072822 -600.319314 -600.310691 -600.309747 -600.353339  30.391 -1185.796227 -1191.049733 -1197.567669 -1103.568075
133491  gdb_133492               CC(=N)OCC(F)(F)F       3.47147    0.835670    0.771260   0.2938   56.47 -0.2808  0.0181  0.2989  1436.3352  0.107281 -585.460044 -585.450816 -585.449872 -585.495638  31.788 -1422.367120 -1429.907268 -1438.204192 -1321.375194
133492  gdb_133493               CC(=O)CCC(F)(F)F       3.52190    0.742140    0.695870   2.5246   58.43 -0.2580 -0.0215  0.2365  1571.8329  0.117834 -569.428343 -569.418623 -569.417679 -569.465560  33.063 -1551.078629 -1559.199223 -1568.089143 -1444.727776
133493  gdb_133494               CC(=O)NCC(F)(F)F       3.34013    0.896110    0.844180   3.2517   55.72 -0.2588  0.0197  0.2785  1349.5941  0.107576 -585.493751 -585.484242 -585.483298 -585.530605  32.240 -1443.518566 -1450.882384 -1459.179308 -1343.317301
133494  gdb_133495               CC(=O)OCC(F)(F)F       3.35595    0.958420    0.901330   2.2161   51.92 -0.2881  0.0005  0.2886  1270.5954  0.095170 -605.368971 -605.359834 -605.358889 -605.404901  30.806 -1377.488932 -1384.197630 -1391.900931 -1283.445413
133495  gdb_133496             C(CC(F)(F)F)C(=O)N       3.59759    0.749070    0.702440   3.7662   54.78 -0.2591  0.0223  0.2814  1521.4903  0.107718 -585.499462 -585.489904 -585.488959 -585.536264  32.729 -1447.102270 -1454.435340 -1462.731637 -1346.868375
133496  gdb_133497             C(C(F)(F)F)NC(=O)N       3.42670    0.892160    0.840130   3.4609   51.85 -0.2630  0.0451  0.3080  1319.8432  0.097153 -601.555515 -601.546329 -601.545385 -601.591499  31.975 -1333.671861 -1340.349184 -1348.053112 -1239.302037
133497  gdb_133498             C(C(F)(F)F)OC(=O)N       3.42053    0.965280    0.907070   2.7395   48.08 -0.2849  0.0435  0.3284  1231.2354  0.084923 -621.434020 -621.425220 -621.424276 -621.469157  30.452 -1269.703593 -1275.734582 -1282.845514 -1181.539834
133498  gdb_133499             CC(=O)C(O)C(F)(F)F       2.38868    1.398210    1.096440   2.6928   51.27 -0.2889 -0.0471  0.2417  1073.7342  0.094548 -605.349594 -605.340535 -605.339591 -605.384286  31.772 -1365.329690 -1372.087334 -1379.791262 -1270.509315
133499  gdb_133500             CC(C(C)=O)C(F)(F)F       2.28565    1.341600    1.119490   2.6250   58.03 -0.2602 -0.0298  0.2305  1122.3178  0.117797 -569.424434 -569.414778 -569.413834 -569.460055  33.672 -1548.625696 -1556.786451 -1565.676371 -1441.273339
133500  gdb_133501             CC(C(N)=O)C(F)(F)F       2.38772    1.379350    1.081880   2.3447   54.39 -0.2613  0.0141  0.2754  1093.7121  0.107948 -585.497917 -585.488714 -585.487770 -585.532711  32.978 -1446.132769 -1453.688604 -1461.985528 -1344.638835
133501  gdb_133502             NC(C(N)=O)C(F)(F)F       2.44667    1.383890    1.082980   2.8992   50.98 -0.2536  0.0083  0.2619  1070.7043  0.097201 -601.540855 -601.531843 -601.530899 -601.575291  32.416 -1324.472579 -1331.259088 -1338.963016 -1229.131371
133502  gdb_133503             NC(=O)C(O)C(F)(F)F       2.47798    1.396770    1.104640   3.5575   47.67 -0.2871 -0.0020  0.2851  1043.2753  0.084834 -621.423548 -621.414990 -621.414045 -621.457319  30.981 -1263.132319 -1269.315165 -1276.425470 -1174.111382
133503  gdb_133504               C1CC1C#CC(F)(F)F       4.09552    0.669660    0.665230   3.6186   64.89 -0.2682  0.0094  0.2776  1656.7322  0.096521 -531.009824 -531.001210 -531.000266 -531.046691  30.032 -1425.472662 -1432.510803 -1440.214731 -1332.529167
133504  gdb_133505               FC(F)(F)C#CC1CN1       4.16533    0.669570    0.666430   2.1290   61.43 -0.2623 -0.0066  0.2556  1622.8578  0.085375 -547.046507 -547.038069 -547.037125 -547.082306  29.018 -1299.887404 -1306.146806 -1313.257738 -1212.651102
133505  gdb_133506               FC(F)(F)C#CC1CO1       4.26182    0.661110    0.657840   2.8353   57.25 -0.2881 -0.0170  0.2711  1616.7745  0.072394 -566.923632 -566.915271 -566.914327 -566.959878  28.286 -1235.053174 -1240.472341 -1246.990277 -1154.834933
133506  gdb_133507                C#CCC#CC(F)(F)F       3.88577    0.658270    0.627070   2.7844   60.80 -0.2811  0.0007  0.2818  1671.0314  0.071325 -529.780879 -529.771918 -529.770974 -529.817190  30.659 -1282.150234 -1287.193524 -1293.711460 -1202.228805
133507  gdb_133508              C(C#CC(F)(F)F)C#N       3.95553    0.652860    0.623940   3.3367   55.98 -0.3169 -0.0197  0.2972  1644.3325  0.060998 -545.884994 -545.876386 -545.875442 -545.922050  28.610 -1198.879162 -1203.254783 -1209.179723 -1125.802602
133508  gdb_133509              C(C=O)C#CC(F)(F)F       4.29325    0.587180    0.573410   1.6169   57.06 -0.2752 -0.0486  0.2265  1787.7239  0.070968 -566.962250 -566.953184 -566.952240 -567.000827  29.648 -1259.286316 -1264.263090 -1270.781026 -1180.530799
133509  gdb_133510             FC(F)(F)C(=N)N1CC1       2.80452    1.341330    1.114930   3.8917   57.15 -0.2605 -0.0140  0.2465  1064.9157  0.097165 -564.339638 -564.331407 -564.330463 -564.373802  29.312 -1334.882953 -1342.160175 -1349.864103 -1239.627087
133510  gdb_133511             C1CC1C(=O)C(F)(F)F       3.07332    1.101470    1.021370   2.9478   56.05 -0.2755 -0.0499  0.2256  1164.7346  0.096288 -568.192926 -568.184484 -568.183540 -568.227788  29.594 -1403.694962 -1410.840407 -1418.544335 -1309.237288
133511  gdb_133512             FC(F)(F)C(=O)C1CN1       3.11615    1.114300    1.027630   1.7103   52.86 -0.2762 -0.0646  0.2116  1132.7919  0.085258 -584.230234 -584.222021 -584.221077 -584.264546  28.483 -1278.501897 -1284.901861 -1292.012793 -1190.076466
133512  gdb_133513             FC(F)(F)C(=O)C1CO1       3.14211    1.103640    1.018600   2.6747   48.85 -0.2834 -0.0713  0.2121  1123.8456  0.072034 -604.102619 -604.094403 -604.093459 -604.137084  27.950 -1210.693274 -1216.202803 -1222.720739 -1129.101417
133513  gdb_133514             C1CN1C(=O)C(F)(F)F       2.82052    1.336880    1.111520   3.6058   53.05 -0.2736 -0.0294  0.2442  1053.5215  0.084862 -584.237506 -584.229275 -584.228330 -584.271656  28.559 -1283.065142 -1289.453811 -1296.564116 -1194.538055
133514  gdb_133515              C#CCC(=O)C(F)(F)F       3.54366    0.948090    0.866380   2.0920   53.65 -0.2767 -0.0581  0.2186  1259.0836  0.070443 -566.962562 -566.953594 -566.952650 -566.999291  30.528 -1259.482099 -1264.520369 -1271.038305 -1179.566945
133515  gdb_133516            C(=N)NC(=N)C(F)(F)F       3.37631    1.031950    0.917760   4.7103   54.82 -0.2640 -0.0317  0.2323  1208.9061  0.086323 -580.436024 -580.427610 -580.426666 -580.470402  29.596 -1246.761864 -1253.035072 -1260.146004 -1158.017659
133516  gdb_133517            C(=O)NC(=N)C(F)(F)F       3.39179    1.030470    0.917930   3.6810   50.27 -0.2777 -0.0503  0.2274  1184.2433  0.073772 -600.333714 -600.325436 -600.324492 -600.368167  28.567 -1194.832357 -1200.302353 -1206.820289 -1112.872779
133517  gdb_133518            C(=N)NC(=O)C(F)(F)F       3.41193    1.011480    0.903970   4.8081   51.68 -0.2664 -0.0457  0.2206  1213.5990  0.073483 -600.325882 -600.317352 -600.316408 -600.361304  28.929 -1189.917706 -1195.229570 -1201.747506 -1108.566185
133518  gdb_133519            C(=O)NC(=O)C(F)(F)F       3.43566    1.007100    0.902200   4.4279   46.99 -0.2781 -0.0650  0.2131  1190.3922  0.060936 -620.223531 -620.215144 -620.214200 -620.260025  27.935 -1137.962471 -1142.475516 -1148.400456 -1064.021203
133519  gdb_133520              FC(F)(F)C(=O)OC=N       3.30570    1.017970    0.902200   2.0382   47.84 -0.3013 -0.0591  0.2421  1205.8748  0.060502 -620.201850 -620.193432 -620.192488 -620.236832  27.904 -1124.357449 -1128.851040 -1134.775980 -1049.467387
133520  gdb_133521              C#CC(C#C)C(F)(F)F       1.90491    1.682030    1.079060   1.5928   58.12 -0.2818  0.0139  0.2958  1065.1404  0.070739 -529.779590 -529.770838 -529.769894 -529.813546  31.298 -1281.341375 -1286.515814 -1293.033750 -1199.942163
133521  gdb_133522              FC(F)(F)C(C#C)C#N       1.92718    1.682710    1.085620   3.3155   53.51 -0.3074 -0.0099  0.2975  1040.3153  0.060303 -545.882350 -545.873930 -545.872986 -545.916187  29.295 -1197.220029 -1201.713620 -1207.638560 -1122.123516
133522  gdb_133523             CC(C)(C#C)C(F)(F)F       2.11585    1.472000    1.318060   1.8960   62.91 -0.2760  0.0396  0.3156  1049.5536  0.117463 -532.235587 -532.226030 -532.225086 -532.269669  35.184 -1566.798357 -1575.021862 -1583.911782 -1458.736287
133523  gdb_133524             CC(C)(C#N)C(F)(F)F       2.12678    1.480000    1.330640   3.6785   58.05 -0.3354  0.0183  0.3537  1024.4086  0.107169 -548.341150 -548.331941 -548.330997 -548.375061  33.145 -1484.435918 -1491.988616 -1500.285540 -1382.643918
133524  gdb_133525             CC(N)(C#C)C(F)(F)F       2.13361    1.490990    1.323160   0.7309   59.36 -0.2631  0.0338  0.2968  1025.3455  0.106606 -548.278834 -548.269450 -548.268506 -548.312684  34.673 -1445.332067 -1452.774951 -1461.071875 -1343.501789
133525  gdb_133526             CC(N)(C#N)C(F)(F)F       2.14492    1.499480    1.334760   3.6603   54.57 -0.2853  0.0131  0.2984  1000.7669  0.096161 -564.383309 -564.374228 -564.373283 -564.417051  32.738 -1362.286898 -1369.030738 -1376.734038 -1266.766223
133526  gdb_133527             CC(O)(C#C)C(F)(F)F       2.16058    1.498720    1.324610   1.5467   56.01 -0.2846  0.0210  0.3056  1007.9551  0.093747 -568.158808 -568.149535 -568.148591 -568.192655  33.893 -1382.285610 -1388.909595 -1396.613523 -1287.191014
133527  gdb_133528             CC(O)(C#N)C(F)(F)F       2.17320    1.506800    1.336660   2.3840   51.35 -0.3256  0.0001  0.3257   983.3466  0.083269 -584.262190 -584.253246 -584.252302 -584.295917  31.915 -1298.554574 -1304.495830 -1311.606762 -1209.762051
133528  gdb_133529             CC(C)(C=O)C(F)(F)F       2.25793    1.345560    1.271950   1.9063   57.72 -0.2667 -0.0387  0.2281  1062.5634  0.117322 -569.414895 -569.405270 -569.404326 -569.449643  34.123 -1542.639888 -1550.820095 -1559.710015 -1434.739715
133529  gdb_133530             CC(O)(C=O)C(F)(F)F       2.00538    1.642090    1.370320   2.0773   51.19 -0.2662 -0.0470  0.2192   979.3857  0.093595 -605.336090 -605.326812 -605.325868 -605.370508  32.773 -1356.855808 -1363.476028 -1371.179956 -1261.863496
133530  gdb_133531              FC(F)(F)C(C=O)C#C       1.87460    1.602220    1.046850   1.9175   54.16 -0.2724 -0.0537  0.2187  1082.4517  0.070584 -566.960683 -566.951857 -566.950913 -566.995406  30.315 -1258.303010 -1263.430386 -1269.948322 -1177.129073
133531  gdb_133532              CC1(CCC1)C(F)(F)F       2.31472    1.493840    1.319550   2.0555   63.95 -0.3091  0.0864  0.3955  1047.5317  0.143466 -533.462717 -533.453927 -533.452983 -533.496321  33.007 -1708.981856 -1719.463766 -1729.539678 -1587.248875
133532  gdb_133533              CC1(CCN1)C(F)(F)F       2.51229    1.393560    1.283150   2.9586   60.49 -0.2376  0.0687  0.3063  1049.2507  0.132287 -549.502670 -549.494013 -549.493069 -549.536271  32.230 -1585.448552 -1595.124740 -1604.607656 -1470.091062
133533  gdb_133534              CC1(CCO1)C(F)(F)F       2.41720    1.509310    1.345920   2.5651   57.05 -0.2645  0.0700  0.3345  1002.3110  0.119634 -569.385011 -569.376456 -569.375511 -569.418540  31.322 -1523.887409 -1532.739051 -1541.628343 -1415.222303
133534  gdb_133535              CC1(COC1)C(F)(F)F       2.45449    1.424090    1.281990   1.7726   56.90 -0.2600  0.0670  0.3269  1024.9635  0.119823 -569.378912 -569.370301 -569.369357 -569.412946  31.055 -1520.060231 -1528.876733 -1537.766653 -1411.712017
133535  gdb_133536            C1CC(C1)(C(F)(F)F)N       2.35049    1.495000    1.328910   0.9147   60.48 -0.2540  0.0832  0.3373  1023.8191  0.132713 -549.508537 -549.499895 -549.498950 -549.541920  32.519 -1589.130147 -1598.815748 -1608.298037 -1473.635861
133536  gdb_133537            C1C(CO1)(C(F)(F)F)N       2.48044    1.434960    1.295460   1.6858   53.50 -0.2601  0.0573  0.3174   999.9274  0.108954 -585.423114 -585.414646 -585.413702 -585.456786  30.629 -1399.193213 -1407.210268 -1415.507192 -1296.995215
133537  gdb_133538            C1CC(C1)(C(F)(F)F)O       2.38619    1.499220    1.336170   1.5211   57.11 -0.2791  0.0736  0.3527  1004.8532  0.119965 -569.388260 -569.379853 -569.378909 -569.421446  31.683 -1525.926185 -1534.870699 -1543.760619 -1417.045844
133538  gdb_133539            C1C(CN1)(C(F)(F)F)O       2.55809    1.390350    1.285590   1.3164   53.63 -0.2335  0.0694  0.3029  1009.6161  0.108673 -585.422345 -585.413909 -585.412965 -585.456035  30.867 -1398.710658 -1406.747794 -1415.044718 -1296.523955
133539  gdb_133540            C1C(CO1)(C(F)(F)F)O       2.51281    1.444420    1.305570   1.3877   50.21 -0.2649  0.0532  0.3181   980.0518  0.096093 -605.302002 -605.293743 -605.292799 -605.335449  29.846 -1335.465281 -1342.724933 -1350.428861 -1239.863658
133540  gdb_133541             C#CC1(CC1)C(F)(F)F       2.20258    1.606920    1.215900   2.1196   60.60 -0.2622  0.0330  0.2951  1019.3571  0.095645 -531.013604 -531.005232 -531.004287 -531.046915  31.146 -1427.844646 -1435.034644 -1442.737945 -1332.669729
133541  gdb_133542             C1CC1(C#N)C(F)(F)F       2.22028    1.610280    1.223050   3.9496   55.59 -0.3131  0.0108  0.3239   995.2938  0.085367 -547.118268 -547.110242 -547.109298 -547.151491  29.016 -1344.918077 -1351.436013 -1358.546945 -1256.065313
133542  gdb_133543             FC(F)(F)C1(CN1)C#C       2.21947    1.629350    1.223510   1.2166   57.20 -0.2679  0.0203  0.2882   996.4579  0.084350 -547.049057 -547.040852 -547.039908 -547.082289  30.143 -1301.487551 -1307.893163 -1315.004095 -1212.640435
133543  gdb_133544             FC(F)(F)C1(CN1)C#N       2.23575    1.633720    1.230850   4.0889   52.23 -0.3013 -0.0030  0.2982   972.7290  0.073959 -563.151835 -563.143956 -563.143012 -563.184966  28.118 -1217.377500 -1223.098500 -1229.616436 -1134.844379
133544  gdb_133545             FC(F)(F)C1(CO1)C#C       2.25051    1.631220    1.226460   2.2820   53.58 -0.2836  0.0021  0.2857   981.0669  0.071388 -566.927362 -566.919200 -566.918256 -566.960722  29.444 -1237.393782 -1242.937824 -1249.455760 -1155.364551
133545  gdb_133546             FC(F)(F)C1(CO1)C#N       2.27023    1.632680    1.233260   3.3068   48.75 -0.3271 -0.0229  0.3042   958.0008  0.060978 -583.027878 -583.020046 -583.019101 -583.061078  27.456 -1151.864306 -1156.726245 -1162.650558 -1076.112047
133546  gdb_133547             C1CC1(C=O)C(F)(F)F       2.01035    1.808020    1.255090   3.9558   55.57 -0.2679 -0.0340  0.2340   989.3206  0.095813 -568.194009 -568.185752 -568.184808 -568.227324  29.849 -1404.374555 -1411.636089 -1419.340017 -1308.946123
133547  gdb_133548             FC(F)(F)C1(CN1)C=O       2.03542    1.817610    1.260150   3.2030   51.87 -0.2697 -0.0434  0.2263   967.9915  0.084471 -584.230113 -584.221957 -584.221013 -584.263451  28.997 -1278.425968 -1284.861701 -1291.972633 -1189.389344
133548  gdb_133549             FC(F)(F)C1(CO1)C=O       2.06041    1.812240    1.259310   3.1494   48.52 -0.2801 -0.0580  0.2221   954.6783  0.071462 -604.106352 -604.098248 -604.097304 -604.139768  28.318 -1213.035765 -1218.615575 -1225.133511 -1130.785651
133549  gdb_133550            FC(F)(F)C12CC(C1)C2       2.96012    1.289390    1.289260   2.2785   61.51 -0.3151  0.0958  0.4109  1029.5570  0.121904 -532.213625 -532.206178 -532.205234 -532.246369  28.465 -1553.017004 -1562.564553 -1571.454473 -1444.115327
133550  gdb_133551            FC(F)(F)C12CC(C1)N2       2.98997    1.313410    1.310090   2.6330   58.11 -0.2539  0.0798  0.3337  1001.8131  0.110311 -548.244591 -548.237223 -548.236279 -548.277304  27.828 -1423.844276 -1432.552219 -1440.849143 -1321.300521
133551  gdb_133552            FC(F)(F)C12CC(C1)O2       3.01706    1.332890    1.326060   2.9179   54.46 -0.2575  0.0676  0.3250   979.6806  0.097007 -568.120229 -568.112866 -568.111922 -568.152935  27.539 -1358.076941 -1365.899468 -1373.603396 -1262.266356
133552  gdb_133553            FC(F)(F)C12CN(C1)C2       3.04238    1.267720    1.267680   0.4317   57.71 -0.2479  0.0751  0.3230  1019.4730  0.110332 -548.234361 -548.227003 -548.226058 -548.267145  27.648 -1417.424859 -1426.139077 -1434.435373 -1314.925657
133553  gdb_133554              FC(F)(F)C12CC1CC2       2.89027    1.332830    1.211010   2.2380   61.08 -0.2770  0.0826  0.3596  1049.7104  0.121393 -532.236101 -532.228337 -532.227393 -532.268938  29.423 -1567.120896 -1576.469525 -1585.359445 -1458.277578
133554  gdb_133555              FC(F)(F)C12CC1CN2       2.92062    1.362050    1.235580   2.9674   57.72 -0.2414  0.0673  0.3087  1019.0574  0.110008 -548.270856 -548.263248 -548.262303 -548.303581  28.662 -1440.325800 -1448.883140 -1457.179437 -1337.789575
133555  gdb_133556              FC(F)(F)C12CC1CO2       2.92438    1.396100    1.262100   2.8906   54.18 -0.2582  0.0538  0.3121   990.2457  0.097108 -568.145386 -568.137864 -568.136920 -568.178050  27.925 -1373.863185 -1381.585938 -1389.289866 -1278.026245
133556  gdb_133557              FC(F)(F)C12CC1OC2       2.99836    1.321600    1.198590   0.9748   53.94 -0.2564  0.0578  0.3141  1012.8121  0.097212 -568.146504 -568.138997 -568.138052 -568.179244  27.855 -1374.564740 -1382.296905 -1390.000206 -1278.775491
133557  gdb_133558              FC(F)(F)C12CCC1N2       2.96551    1.330040    1.213930   3.1846   57.64 -0.2740  0.0715  0.3454  1032.3057  0.109930 -548.275774 -548.268136 -548.267191 -548.308613  28.567 -1443.411890 -1451.950404 -1460.246701 -1340.947200
133558  gdb_133559              FC(F)(F)C12CCC1O2       3.02883    1.329800    1.217410   2.6815   54.18 -0.2771  0.0605  0.3377  1016.4940  0.096876 -568.153827 -568.146243 -568.145299 -568.186590  28.069 -1379.159988 -1386.843836 -1394.547764 -1283.385172
133559  gdb_133560              FC(F)(F)C12CN1CC2       2.94159    1.369770    1.242280   2.7808   57.43 -0.2548  0.0644  0.3192  1014.9355  0.109740 -548.270266 -548.262657 -548.261713 -548.302986  28.516 -1439.955570 -1448.512283 -1456.809207 -1337.416207
133560  gdb_133561             C1CC=C(C1)C(F)(F)F       3.17767    1.116780    0.986790   2.5771   63.24 -0.2604 -0.0030  0.2575  1197.3270  0.121771 -532.279993 -532.271929 -532.270984 -532.313612  29.514 -1594.663521 -1603.823898 -1612.713190 -1486.310915
133561  gdb_133562             C1C=C(CO1)C(F)(F)F       3.31671    1.117180    0.991260   1.5644   56.62 -0.2511 -0.0160  0.2351  1148.0629  0.097447 -568.193400 -568.185471 -568.184527 -568.227167  27.928 -1403.992402 -1411.459759 -1419.163687 -1308.847605
133562  gdb_133563               FC(F)(F)C1=NCCN1       3.30751    1.185280    1.046690   3.4817   55.75 -0.2384 -0.0034  0.2350  1114.8308  0.099164 -564.381446 -564.373672 -564.372728 -564.414867  27.939 -1361.117849 -1368.681843 -1376.385771 -1265.395744
133563  gdb_133564             C1COC(=N1)C(F)(F)F       3.34645    1.206060    1.064230   3.3191   52.08 -0.2695 -0.0104  0.2591  1088.5512  0.086567 -584.258742 -584.251010 -584.250065 -584.292492  26.817 -1296.390923 -1303.092720 -1310.203024 -1207.612833
133564  gdb_133565              FC(F)(F)C1C2CC1C2       3.22136    1.209750    1.185810   2.2018   61.71 -0.3172  0.0977  0.4150  1073.1103  0.122316 -532.206334 -532.199033 -532.198088 -532.239891  27.941 -1548.441836 -1558.081002 -1566.970294 -1440.050324
133565  gdb_133566              FC(F)(F)C1C2CC1O2       3.30226    1.195020    1.168550   0.8922   54.32 -0.2567  0.0771  0.3338  1042.6401  0.097494 -568.115580 -568.108384 -568.107440 -568.148627  26.989 -1355.159651 -1363.086972 -1370.790900 -1259.563048
133566  gdb_133567              FC(F)(F)C1C2CN1C2       3.28484    1.241320    1.221310   2.6904   58.31 -0.2474  0.0655  0.3129  1035.4814  0.110619 -548.226589 -548.219411 -548.218467 -548.259722  27.171 -1412.547859 -1421.375028 -1429.671952 -1310.267657
133567  gdb_133568              FC(F)(F)C1C2CCC12       3.02982    1.262360    1.260730   2.3635   60.95 -0.2725  0.0790  0.3515  1044.2491  0.121892 -532.229037 -532.221451 -532.220506 -532.262126  28.871 -1562.688173 -1572.148498 -1581.037791 -1454.002986
133568  gdb_133569              FC(F)(F)C1C2CCN12       3.07281    1.298590    1.296670   1.9221   57.44 -0.2490  0.0721  0.3211  1007.0156  0.110184 -548.261969 -548.254548 -548.253604 -548.294661  28.035 -1434.749128 -1443.423812 -1451.720736 -1332.192194
133569  gdb_133570              FC(F)(F)C1C2COC12       3.16163    1.275140    1.268510   2.9685   53.96 -0.2532  0.0650  0.3182  1000.7507  0.097635 -568.140969 -568.133631 -568.132687 -568.173808  27.295 -1371.091477 -1378.929692 -1386.633620 -1275.364352
133570  gdb_133571             FC(F)(F)C1CC(=N)O1       3.59446    1.102030    1.040030   1.7917   52.62 -0.2835  0.0110  0.2945  1105.9594  0.085631 -584.250976 -584.243280 -584.242336 -584.284186  27.771 -1291.517688 -1298.242075 -1305.353007 -1202.400743
133571  gdb_133572             C1C(CC1=O)C(F)(F)F       3.66828    0.996770    0.932660   1.3663   54.95 -0.2580 -0.0334  0.2246  1192.8636  0.096140 -568.207895 -568.199857 -568.198913 -568.241651  29.137 -1413.088145 -1420.487103 -1428.191031 -1317.936445
133572  gdb_133573             FC(F)(F)C1CC(=O)O1       3.62176    1.101550    1.040980   3.2185   47.76 -0.2966 -0.0088  0.2878  1082.7559  0.073616 -604.154856 -604.147335 -604.146391 -604.187936  26.746 -1243.472462 -1249.418110 -1255.936046 -1161.011504
133573  gdb_133574              CC1(C)CC1C(F)(F)F       2.71755    1.140600    1.088400   2.2714   65.03 -0.2858  0.0788  0.3646  1193.3505  0.142676 -533.461126 -533.451949 -533.451005 -533.495207  34.263 -1707.983489 -1718.222553 -1728.298465 -1586.549830
133574  gdb_133575              CC1(O)CC1C(F)(F)F       2.78366    1.134570    1.078400   1.4337   57.99 -0.2677  0.0698  0.3374  1149.7184  0.118826 -569.385648 -569.376734 -569.375790 -569.419588  33.151 -1524.287132 -1532.913498 -1541.803418 -1415.879932
133575  gdb_133576              CC1(C)NC1C(F)(F)F       2.78747    1.131520    1.073860   3.1101   61.75 -0.2633  0.0619  0.3252  1186.0262  0.131017 -549.501933 -549.492766 -549.491821 -549.536419  33.554 -1584.986078 -1594.342237 -1603.824525 -1470.183934
133576  gdb_133577              CC1(C)OC1C(F)(F)F       2.85468    1.138940    1.075510   2.5329   58.09 -0.2838  0.0704  0.3543  1167.3181  0.118042 -569.384296 -569.375126 -569.374181 -569.418893  32.968 -1523.438740 -1531.904464 -1540.793756 -1415.443813
133577  gdb_133578               FC(F)(F)C1CC1C#C       2.64978    1.336620    1.112550   2.1746   60.69 -0.2579  0.0365  0.2945  1071.6290  0.096032 -531.012624 -531.004302 -531.003358 -531.046172  30.646 -1427.229687 -1434.451061 -1442.154989 -1332.203490
133578  gdb_133579               FC(F)(F)C1CC1C#N       2.69098    1.340260    1.121650   4.7764   55.65 -0.3098  0.0144  0.3243  1044.2809  0.085786 -547.118369 -547.110424 -547.109479 -547.151731  28.515 -1344.981455 -1351.550220 -1358.660524 -1256.215915
133579  gdb_133580               FC(F)(F)C1NC1C#C       2.73481    1.305780    1.097490   2.9159   57.46 -0.2662  0.0209  0.2871  1066.6274  0.084554 -547.047280 -547.039078 -547.038134 -547.080918  29.754 -1300.372468 -1306.779962 -1313.890894 -1211.780120
133580  gdb_133581               FC(F)(F)C1NC1C#N       2.77757    1.307240    1.104870   5.3337   52.45 -0.3049 -0.0026  0.3023  1040.1933  0.074170 -563.151191 -563.143337 -563.142393 -563.184651  27.736 -1216.973384 -1222.710072 -1229.228008 -1134.646714
133581  gdb_133582               FC(F)(F)C1OC1C#C       2.78702    1.311040    1.108590   2.1137   53.77 -0.2799  0.0013  0.2812  1045.1736  0.071659 -566.926327 -566.918191 -566.917247 -566.960020  29.014 -1236.744310 -1242.304668 -1248.822604 -1154.924039
133582  gdb_133583               FC(F)(F)C1OC1C#N       2.82439    1.316080    1.117130   3.8311   48.88 -0.3268 -0.0245  0.3024  1018.2698  0.061261 -583.027720 -583.019936 -583.018992 -583.061179  27.017 -1151.765159 -1156.657219 -1162.582159 -1076.175425
133583  gdb_133584               FC(F)(F)C1CC1C=O       2.85527    1.141390    0.996960   3.1171   56.03 -0.2585 -0.0308  0.2277  1149.0677  0.096235 -568.192541 -568.184273 -568.183328 -568.226577  29.490 -1403.453371 -1410.708003 -1418.411303 -1308.477374
133584  gdb_133585               FC(F)(F)C1CN1C=O       3.03566    1.202990    1.086210   2.8786   52.84 -0.2685 -0.0089  0.2596  1070.3770  0.084828 -584.240896 -584.232822 -584.231878 -584.274579  28.299 -1285.192398 -1291.679586 -1298.790518 -1196.372264
133585  gdb_133586               FC(F)(F)C1NC1C=O       2.88582    1.141300    0.998810   3.3592   52.48 -0.2631 -0.0409  0.2222  1134.1197  0.084687 -584.228318 -584.220141 -584.219197 -584.262559  28.668 -1277.299590 -1283.722144 -1290.833076 -1188.829606
133586  gdb_133587               FC(F)(F)C1OC1C=O       2.92482    1.153630    1.012370   1.7436   48.92 -0.2753 -0.0560  0.2193  1109.5877  0.071750 -604.105392 -604.097287 -604.096343 -604.139682  27.946 -1212.433357 -1218.012539 -1224.530475 -1130.731685
133587  gdb_133588              FC(F)(F)C1CC2CC12       3.09058    1.275640    1.176600   2.3374   60.60 -0.2694  0.0811  0.3505  1059.8482  0.121755 -532.233119 -532.225516 -532.224572 -532.265821  29.013 -1565.249664 -1574.699323 -1583.589243 -1456.321632
133588  gdb_133589              FC(F)(F)C1CC2CN12       3.10631    1.325590    1.214820   2.4037   57.17 -0.2489  0.0704  0.3193  1018.9334  0.110022 -548.266737 -548.259253 -548.258309 -548.299359  28.186 -1437.741091 -1446.376242 -1454.673166 -1335.140232
133589  gdb_133590              FC(F)(F)C1CC2NC12       3.14058    1.284780    1.184900   3.5916   57.46 -0.2395  0.0703  0.3098  1037.1388  0.110072 -548.268828 -548.261311 -548.260366 -548.301583  28.305 -1439.053212 -1447.667656 -1455.963952 -1336.535812
133590  gdb_133591              FC(F)(F)C1CC2OC12       3.18312    1.300810    1.199580   3.2328   53.68 -0.2685  0.0721  0.3406  1010.5703  0.097218 -568.152556 -568.145132 -568.144188 -568.185267  27.550 -1378.362424 -1386.146673 -1393.850601 -1282.554977
133591  gdb_133592              FC(F)(F)C1NC2CC12       3.15897    1.286380    1.191080   3.1495   57.18 -0.2299  0.0655  0.2954  1035.7587  0.110092 -548.264527 -548.257033 -548.256088 -548.297112  28.484 -1436.354296 -1444.983172 -1453.279469 -1333.730219
133592  gdb_133593              FC(F)(F)C1OC2CC12       3.19785    1.312030    1.220720   2.8374   53.72 -0.2575  0.0599  0.3174  1005.8506  0.097325 -568.144315 -568.136950 -568.136006 -568.176858  27.573 -1373.191122 -1381.012395 -1388.716323 -1277.278254
133593  gdb_133594               FC(F)(F)C1CC=CC1       3.15236    1.205860    1.057010   2.0562   61.94 -0.2497  0.0175  0.2672  1120.0731  0.122088 -532.279682 -532.271862 -532.270918 -532.312827  29.179 -1594.468366 -1603.781855 -1612.671775 -1485.818320
133594  gdb_133595               FC(F)(F)C1CN=CN1       3.12736    1.337630    1.197410   2.0700   54.35 -0.2366  0.0178  0.2545  1002.0625  0.099302 -564.386829 -564.379243 -564.378299 -564.419737  27.677 -1364.495730 -1372.177695 -1379.881623 -1268.451713
133595  gdb_133596               FC(F)(F)C1CN=CO1       3.22268    1.328740    1.181640   1.3713   50.66 -0.2696  0.0063  0.2758   993.9573  0.086924 -584.264994 -584.257590 -584.256645 -584.297893  26.406 -1300.314110 -1307.221729 -1314.332033 -1211.002009
133596  gdb_133597               FC(F)(F)C1CCC1=O       2.63512    1.368020    1.098160   3.4428   54.91 -0.2615 -0.0394  0.2221  1064.9690  0.096257 -568.204620 -568.196470 -568.195526 -568.238687  29.023 -1411.033053 -1418.361730 -1426.065658 -1316.076508
133597  gdb_133598               FC(F)(F)C1CNC1=O       2.70565    1.385920    1.120560   4.1575   51.78 -0.2689  0.0162  0.2851  1027.9816  0.085944 -584.273932 -584.265984 -584.265040 -584.307430  28.133 -1305.922785 -1312.489039 -1319.599971 -1216.986562
133598  gdb_133599               FC(F)(F)C1COC1=N       2.74339    1.379220    1.123630   2.6710   52.23 -0.2808  0.0072  0.2880  1028.1201  0.085932 -584.248475 -584.240748 -584.239804 -584.281725  27.598 -1289.948288 -1296.653222 -1303.764154 -1200.856443
133599  gdb_133600               FC(F)(F)C1COC1=O       2.77790    1.371030    1.122000   3.5537   47.51 -0.2968 -0.0123  0.2845  1011.5264  0.073984 -604.151883 -604.144323 -604.143379 -604.185077  26.530 -1241.606878 -1247.528053 -1254.045989 -1159.217456
133600  gdb_133601               FC(F)(F)C1NCC1=O       2.66773    1.383830    1.113560   3.6180   51.61 -0.2644 -0.0453  0.2191  1038.9298  0.084971 -584.239223 -584.231251 -584.230307 -584.272853  28.270 -1284.142575 -1290.693769 -1297.804701 -1195.289183
133601  gdb_133602               FC(F)(F)C1OCC1=O       2.67698    1.426800    1.152350   1.8088   48.13 -0.2829 -0.0545  0.2284  1000.4929  0.072344 -604.116299 -604.108486 -604.107542 -604.149772  27.266 -1219.277597 -1225.040013 -1231.557949 -1137.063251
133602  gdb_133603               FC(F)(F)C1CCC=C1       2.98670    1.301920    1.158130   2.1730   62.03 -0.2549  0.0108  0.2657  1067.7064  0.121987 -532.279041 -532.271173 -532.270229 -532.312247  29.235 -1594.066133 -1603.349501 -1612.239421 -1485.454365
133603  gdb_133604               FC(F)(F)C1CNC=N1       3.24103    1.268210    1.118040   3.8924   54.89 -0.2362  0.0142  0.2504  1044.8737  0.099430 -564.386613 -564.378982 -564.378037 -564.419667  27.669 -1364.360188 -1372.013916 -1379.717216 -1268.407787
133604  gdb_133605               FC(F)(F)C1COC=N1       3.23355    1.303780    1.158280   2.3085   50.79 -0.2699  0.0025  0.2724  1005.3611  0.087097 -584.265469 -584.258047 -584.257103 -584.298462  26.350 -1300.612176 -1307.508500 -1314.619432 -1211.359061
133605  gdb_133606               FC(F)(F)C1NCC=C1       3.17406    1.250330    1.103440   3.0227   59.10 -0.2294  0.0076  0.2370  1080.9427  0.110272 -548.316196 -548.308348 -548.307403 -548.349419  28.844 -1468.777058 -1477.183796 -1485.480093 -1366.553332
133606  gdb_133607               FC(F)(F)C1OCC=C1       3.13824    1.326750    1.174710   2.7976   55.56 -0.2555 -0.0022  0.2532  1022.9180  0.097599 -568.194934 -568.187267 -568.186323 -568.228057  27.745 -1404.955000 -1412.586765 -1420.290693 -1309.406088
133607  gdb_133608              C1CCC(C1)C(F)(F)F       2.92120    1.211370    1.078830   2.1757   63.72 -0.3295  0.0742  0.4037  1150.7833  0.146035 -533.487363 -533.479169 -533.478225 -533.521102  30.720 -1724.447443 -1735.303348 -1745.379260 -1602.799176
133608  gdb_133609                FC(F)(F)C1CCCN1       2.77884    1.342650    1.216030   1.3053   59.98 -0.2296  0.0798  0.3094  1058.2891  0.134806 -549.526137 -549.517959 -549.517015 -549.559729  30.105 -1600.174305 -1610.151071 -1619.633987 -1484.811168
133609  gdb_133610                FC(F)(F)C1CCCO1       2.93266    1.303300    1.169080   2.7935   57.02 -0.2648  0.0785  0.3433  1065.0540  0.121915 -569.405896 -569.397886 -569.396941 -569.439434  29.186 -1536.992934 -1546.186569 -1555.075861 -1428.333476
133610  gdb_133611                FC(F)(F)C1CCOC1       3.02768    1.220540    1.092280   1.3386   56.76 -0.2616  0.0725  0.3341  1097.6875  0.122225 -569.404112 -569.396135 -569.395191 -569.437796  29.028 -1535.873458 -1545.087800 -1553.977720 -1427.305616
133611  gdb_133612                FC(F)(F)C1COCO1       3.14272    1.266030    1.133150   1.1181   49.96 -0.2776  0.0742  0.3518  1038.9585  0.098256 -605.325368 -605.317656 -605.316711 -605.358645  27.387 -1350.127657 -1357.730556 -1365.433856 -1254.419356
133612  gdb_133613              C1COC(O1)C(F)(F)F       2.93378    1.401760    1.265520   2.2702   49.89 -0.2785  0.0784  0.3569   983.1363  0.097881 -605.325892 -605.317931 -605.316987 -605.360269  27.556 -1350.456471 -1357.903121 -1365.607049 -1255.438431
133613  gdb_133614                C#CC#CCC(F)(F)F       4.79169    0.668260    0.656530   1.6095   68.07 -0.2572 -0.0277  0.2295  1598.7236  0.072066 -529.806269 -529.797677 -529.796733 -529.840719  30.328 -1298.082688 -1303.357528 -1309.875464 -1216.993465
133614  gdb_133615              C(C#CC#N)C(F)(F)F       4.80597    0.666270    0.654890   4.0403   61.12 -0.3026 -0.0569  0.2457  1566.1488  0.061736 -545.904666 -545.896425 -545.895480 -545.939007  28.186 -1211.223519 -1215.829435 -1221.753748 -1136.443272
133615  gdb_133616              C(C#CC=O)C(F)(F)F       4.84078    0.625430    0.615940   1.9609   58.49 -0.2768 -0.0728  0.2041  1669.9711  0.071735 -566.971770 -566.962894 -566.961950 -567.007622  29.305 -1265.260202 -1270.356202 -1276.874138 -1184.794723
133616  gdb_133617              C#CC(=O)CC(F)(F)F       3.57952    0.932660    0.855310   4.1204   54.69 -0.2838 -0.0746  0.2091  1265.6849  0.070942 -566.970591 -566.961886 -566.960942 -567.005415  30.106 -1264.520369 -1269.723673 -1276.241609 -1183.409810
133617  gdb_133618            C(C(=O)C#N)C(F)(F)F       3.58914    0.929480    0.853190   2.1486   49.58 -0.3180 -0.1058  0.2122  1241.5217  0.060286 -583.068038 -583.059630 -583.058686 -583.102647  28.322 -1177.065067 -1181.565562 -1187.490501 -1102.196968
133618  gdb_133619            C(C(=O)C=O)C(F)(F)F       3.10618    0.985490    0.866320   1.5682   48.68 -0.2711 -0.1131  0.1580  1240.2106  0.070879 -604.146523 -604.137851 -604.136906 -604.181984  29.124 -1238.243429 -1243.466814 -1249.984123 -1157.276571
133619  gdb_133620              CC(C)(C)CC(F)(F)F       2.56631    1.039940    1.025630   2.0300   67.82 -0.3236  0.0665  0.3901  1290.1918  0.165102 -534.679822 -534.669843 -534.668899 -534.714975  37.376 -1844.874577 -1856.387485 -1867.649389 -1710.742646
133620  gdb_133621            C(C(F)(F)F)C(F)(F)F       2.91339    1.068470    1.052090   1.7398   37.56 -0.3806  0.0815  0.4620  1075.5213  0.058136 -714.568061 -714.560153 -714.559209 -714.602138  27.742 -1076.064356 -1080.877977 -1086.802917 -1000.920153
133621  gdb_133622              CC(C)(CC(F)(F)F)O       2.67234    1.063370    1.042740   2.5084   60.92 -0.2738  0.0570  0.3308  1235.0080  0.140927 -570.607745 -570.597781 -570.596837 -570.642962  36.558 -1663.312378 -1673.056966 -1683.132878 -1542.335546
133622  gdb_133623              CC1(CC1)CC(F)(F)F       2.84131    1.101550    1.008020   1.9798   64.58 -0.2795  0.0779  0.3574  1225.9486  0.143150 -533.459254 -533.450266 -533.449322 -533.493621  33.576 -1706.808792 -1717.166456 -1727.242368 -1585.554601
133623  gdb_133624              CC1(CC(F)(F)F)CN1       2.87354    1.102510    1.007080   2.0919   61.06 -0.2531  0.0716  0.3247  1204.1357  0.131875 -549.501529 -549.492673 -549.491729 -549.535977  32.667 -1584.732564 -1594.283878 -1603.766794 -1469.906575
133624  gdb_133625              CC1(CC(F)(F)F)CO1       2.89528    1.100840    1.003960   0.6717   57.35 -0.2758  0.0751  0.3509  1186.4184  0.118894 -569.384382 -569.375552 -569.374608 -569.418907  32.034 -1523.492706 -1532.171783 -1541.061703 -1415.452599
133625  gdb_133626              C1CC1(CC(F)(F)F)O       2.98126    1.100890    1.020650   2.8434   57.72 -0.2637  0.0626  0.3263  1180.2476  0.119146 -569.381806 -569.373022 -569.372078 -569.416155  32.511 -1521.876242 -1530.584185 -1539.474105 -1413.725694
133626  gdb_133627              C1CC(C1)CC(F)(F)F       3.57186    0.893550    0.844580   2.0790   64.86 -0.3057  0.0849  0.3906  1380.1288  0.144480 -533.459299 -533.450712 -533.449768 -533.493665  31.624 -1706.837030 -1717.446325 -1727.522237 -1585.582211
133627  gdb_133628                FC(F)(F)CC1CCO1       3.64450    0.928740    0.878930   3.4567   57.92 -0.2559  0.0744  0.3302  1307.9112  0.120482 -569.379214 -569.370742 -569.369798 -569.413927  29.970 -1520.249739 -1529.153464 -1538.043384 -1412.327604
133628  gdb_133629              C1C(CO1)CC(F)(F)F       3.66682    0.894430    0.849040   1.4845   57.36 -0.2529  0.0729  0.3258  1323.3573  0.120706 -569.376092 -569.367636 -569.366692 -569.410741  29.804 -1518.290656 -1527.204421 -1536.094341 -1410.328360
133629  gdb_133630              C1CN(C1)CC(F)(F)F       3.66098    0.936090    0.883210   2.5899   62.28 -0.2287  0.0784  0.3071  1317.6999  0.132725 -549.492446 -549.483984 -549.483040 -549.526649  30.595 -1579.032900 -1588.831453 -1598.314369 -1464.053171
133630  gdb_133631                C1CC1CCC(F)(F)F       3.87146    0.700360    0.686330   2.2152   65.06 -0.2862  0.0884  0.3746  1639.3433  0.143782 -533.456379 -533.447373 -533.446428 -533.491578  32.670 -1705.004704 -1715.351072 -1725.426357 -1584.272600
133631  gdb_133632                FC(F)(F)CCC1CO1       3.96659    0.712410    0.699130   2.3795   58.16 -0.2757  0.0927  0.3684  1565.2105  0.119770 -569.378602 -569.369829 -569.368885 -569.413735  30.927 -1519.865704 -1528.580549 -1537.470469 -1412.207122
133632  gdb_133633                C1CN1CCC(F)(F)F       3.95361    0.730890    0.714940   2.1517   62.17 -0.2443  0.0858  0.3302  1561.1654  0.132077 -549.489181 -549.480384 -549.479440 -549.524066  31.583 -1576.984083 -1586.572420 -1596.055336 -1462.432315
133633  gdb_133634                C1CC1NCC(F)(F)F       3.68870    0.841050    0.821090   2.7275   61.75 -0.2291  0.0707  0.2998  1413.1205  0.132295 -549.489683 -549.480810 -549.479866 -549.524593  32.282 -1577.299092 -1586.839739 -1596.322655 -1462.763012
133634  gdb_133635                C1CC1OCC(F)(F)F       3.40850    1.029550    0.957950   1.5719   58.35 -0.2563  0.0776  0.3339  1227.9502  0.119444 -569.366177 -569.357510 -569.356566 -569.400764  31.197 -1512.068904 -1520.850265 -1529.740185 -1404.067703
133635  gdb_133636                 C#CCCCC(F)(F)F       4.29891    0.623220    0.608740   1.7357   63.82 -0.2684  0.0461  0.3146  1747.5981  0.118760 -532.235845 -532.226415 -532.225471 -532.271454  33.322 -1566.960254 -1575.263453 -1584.153373 -1459.856390
133636  gdb_133637               C(CC#N)CC(F)(F)F       4.34133    0.620310    0.606810   3.3305   58.92 -0.3301  0.0243  0.3544  1714.9619  0.108582 -548.343218 -548.334174 -548.333230 -548.378625  31.190 -1485.733607 -1493.389844 -1501.686768 -1384.880360
133637  gdb_133638                 C#CCNCC(F)(F)F       3.30275    0.863760    0.819020   2.4692   59.67 -0.2500  0.0336  0.2835  1372.0085  0.107854 -548.268774 -548.259620 -548.258676 -548.304125  32.510 -1439.019327 -1446.606538 -1454.903462 -1338.130940
133638  gdb_133639               C(C#N)NCC(F)(F)F       3.32406    0.869370    0.825330   2.4078   54.92 -0.2723  0.0122  0.2845  1335.8900  0.097511 -564.375637 -564.366835 -564.365891 -564.410792  30.515 -1357.472649 -1364.391564 -1372.095492 -1262.838645
133639  gdb_133640                 C#CCOCC(F)(F)F       4.26963    0.696790    0.675130   2.7091   57.89 -0.2726  0.0173  0.2899  1580.8729  0.094350 -568.139842 -568.130595 -568.129651 -568.175567  31.639 -1370.384275 -1377.024575 -1384.728503 -1276.468140
133640  gdb_133641               C(C#N)OCC(F)(F)F       4.29889    0.695520    0.674710   4.3125   53.00 -0.3077 -0.0070  0.3007  1548.2697  0.084061 -584.243696 -584.234807 -584.233863 -584.279286  29.600 -1286.949423 -1292.925191 -1300.036123 -1199.325949
133641  gdb_133642               C(CC=O)CC(F)(F)F       4.38127    0.576850    0.572790   1.7957   59.20 -0.2592 -0.0302  0.2291  1827.4505  0.118565 -569.413103 -569.403637 -569.402693 -569.449530  32.145 -1541.515392 -1549.795373 -1558.685293 -1434.668807
133642  gdb_133643               C(CNC=O)C(F)(F)F       3.39432    0.782720    0.733750   4.0620   55.32 -0.2627  0.0182  0.2809  1471.9585  0.108513 -585.484878 -585.475697 -585.474753 -585.520766  31.397 -1437.950679 -1445.520320 -1453.817244 -1337.143240
133643  gdb_133644                 FC(F)(F)CCOC=N       4.80112    0.605620    0.598430   2.0154   57.54 -0.2726  0.0122  0.2848  1755.2959  0.107688 -585.451980 -585.442583 -585.441639 -585.489212  31.235 -1417.306888 -1424.740987 -1433.037911 -1317.342821
133644  gdb_133645               C(COC=O)C(F)(F)F       4.42732    0.624400    0.620440   1.9518   52.79 -0.2907 -0.0037  0.2869  1674.5356  0.095722 -605.354752 -605.345771 -605.344827 -605.390781  30.104 -1368.566381 -1375.372971 -1383.076899 -1274.584986
133645  gdb_133646               C(C=O)NCC(F)(F)F       3.62808    0.701540    0.672080   1.9963   55.54 -0.2530 -0.0358  0.2172  1584.4565  0.107310 -585.446280 -585.437081 -585.436137 -585.482309  31.396 -1413.730086 -1421.288432 -1429.585356 -1313.011127
133646  gdb_133647               C(C=O)OCC(F)(F)F       4.63553    0.629710    0.618970   1.9547   52.64 -0.2689 -0.0391  0.2298  1679.7094  0.094012 -605.320525 -605.311179 -605.310235 -605.357031  30.679 -1347.088631 -1353.666180 -1361.370108 -1253.406557
133647  gdb_133648               CC(C)C#CC(F)(F)F       3.28723    0.693260    0.652170   3.3409   66.79 -0.2875  0.0148  0.3023  1719.3194  0.118492 -532.233086 -532.223302 -532.222358 -532.270551  33.864 -1565.228957 -1573.310018 -1582.199938 -1459.289750
133648  gdb_133649               CC(O)C#CC(F)(F)F       3.39328    0.684540    0.647190   2.4492   59.47 -0.2896 -0.0040  0.2856  1672.2212  0.094840 -568.153286 -568.143756 -568.142812 -568.191319  32.629 -1378.820506 -1385.283221 -1392.987149 -1286.352662
133649  gdb_133650             CC(C)C(=O)C(F)(F)F       2.50576    1.157870    1.066690   2.5013   58.21 -0.2730 -0.0514  0.2216  1192.2841  0.118114 -569.411730 -569.402054 -569.401109 -569.447449  33.606 -1540.653822 -1548.802026 -1557.691319 -1433.362960
133650  gdb_133651             CC(O)C(=O)C(F)(F)F       2.57501    1.243990    1.034410   1.2649   51.67 -0.2848 -0.0676  0.2172  1126.8002  0.094469 -605.336844 -605.327630 -605.326685 -605.371928  32.103 -1357.328950 -1363.989330 -1371.692631 -1262.754558
133651  gdb_133652             CN(C)C(=N)C(F)(F)F       2.54766    1.337810    1.055280   2.0714   60.76 -0.2311  0.0037  0.2347  1137.8637  0.120012 -565.569258 -565.559800 -565.558856 -565.604017  33.132 -1478.628950 -1486.913323 -1495.803243 -1370.375490
133652  gdb_133653             CN(C)C(=O)C(F)(F)F       2.56020    1.335470    1.052910   3.9033   56.59 -0.2593 -0.0046  0.2547  1126.5640  0.107388 -585.470666 -585.461091 -585.460147 -585.506262  32.433 -1429.032521 -1436.354923 -1444.651847 -1328.041850
133653  gdb_133654              CC(C)C(C)C(F)(F)F       2.29293    1.253790    0.981170   2.0307   67.76 -0.3256  0.0807  0.4063  1264.5121  0.165446 -534.678032 -534.667875 -534.666931 -534.713662  37.147 -1843.751336 -1855.152547 -1866.414451 -1709.918727
133654  gdb_133655              CC(C)C(N)C(F)(F)F       2.40121    1.127600    1.074960   0.8751   64.00 -0.2567  0.0707  0.3275  1234.9151  0.154918 -550.724780 -550.714809 -550.713865 -550.759763  36.622 -1724.481956 -1735.110703 -1745.779611 -1596.620722
133655  gdb_133656              CC(C)C(O)C(F)(F)F       2.45462    1.149810    1.079800   1.7180   60.60 -0.2875  0.0626  0.3501  1207.6890  0.141979 -570.603401 -570.593533 -570.592588 -570.638365  35.879 -1660.586479 -1670.391307 -1680.466592 -1539.450887
133656  gdb_133657              CC(N(C)C)C(F)(F)F       2.37834    1.172020    1.116250   2.3901   64.58 -0.2182  0.0713  0.2896  1209.2604  0.153774 -550.706847 -550.696793 -550.695849 -550.742013  36.264 -1713.228837 -1723.805501 -1734.474409 -1585.482437
133657  gdb_133658              CC(O)C(C)C(F)(F)F       2.34458    1.277840    1.006580   2.8447   60.74 -0.2735  0.0678  0.3412  1207.0263  0.141455 -570.603937 -570.593841 -570.592897 -570.639420  36.225 -1660.922824 -1670.584580 -1680.660492 -1540.112909
133658  gdb_133659              CC(O)C(N)C(F)(F)F       2.37934    1.278620    1.014080   1.9248   57.26 -0.2595  0.0679  0.3273  1182.5843  0.130770 -586.649183 -586.639303 -586.638358 -586.684289  35.662 -1540.710925 -1549.619043 -1559.101331 -1426.041813
133659  gdb_133660              CC(O)C(O)C(F)(F)F       2.41719    1.270040    1.008470   1.9889   53.91 -0.2702  0.0564  0.3266  1170.4364  0.117917 -606.526038 -606.516279 -606.515335 -606.561307  34.893 -1475.707268 -1483.802761 -1492.692681 -1367.878004
133660  gdb_133661                CC(C)CCC(F)(F)F       3.18321    0.720070    0.673990   2.2538   68.44 -0.3258  0.0757  0.4015  1702.0150  0.165726 -534.680440 -534.670309 -534.669365 -534.716605  36.468 -1845.262378 -1856.679904 -1867.941808 -1711.765486
133661  gdb_133662                CC(C)NCC(F)(F)F       3.17468    0.856050    0.795340   2.8046   65.38 -0.2339  0.0686  0.3025  1478.5844  0.154325 -550.716151 -550.706150 -550.705205 -550.751981  36.018 -1719.067181 -1729.677103 -1740.345383 -1591.737447
133662  gdb_133663                CC(C)OCC(F)(F)F       3.19526    0.888190    0.824140   2.4470   62.11 -0.2682  0.0746  0.3428  1425.7590  0.141539 -570.595125 -570.585257 -570.584313 -570.630975  35.014 -1655.393215 -1665.198043 -1675.273955 -1534.813595
133663  gdb_133664                CC(O)CCC(F)(F)F       3.30010    0.725110    0.682680   2.2562   61.44 -0.2772  0.0641  0.3413  1635.3234  0.142069 -570.607692 -570.597805 -570.596861 -570.643747  35.292 -1663.279120 -1673.072026 -1683.147938 -1542.828140
133664  gdb_133665              NC(C1CC1)C(F)(F)F       2.57622    1.229910    1.018340   0.9583   60.93 -0.2554  0.0832  0.3386  1181.9442  0.132594 -549.500981 -549.492043 -549.491099 -549.535218  32.929 -1584.388689 -1593.888548 -1603.371464 -1469.430295
133665  gdb_133666              NC(C1CN1)C(F)(F)F       2.64503    1.205850    1.010440   1.0211   57.50 -0.2532  0.0711  0.3242  1164.7969  0.121300 -565.539747 -565.530889 -565.529945 -565.574375  31.963 -1460.110532 -1468.771411 -1477.661331 -1351.774868
133666  gdb_133667              NC(C1CO1)C(F)(F)F       2.92593    1.175790    1.064920   3.6377   53.86 -0.2601  0.0619  0.3220  1122.2226  0.108710 -585.419851 -585.411259 -585.410314 -585.453766  31.099 -1397.145651 -1405.084895 -1413.381191 -1295.100137
133667  gdb_133668              OC(C1CC1)C(F)(F)F       2.63509    1.217790    1.017190   2.0144   57.56 -0.2844  0.0709  0.3554  1168.5627  0.119550 -569.379145 -569.370214 -569.369270 -569.413648  32.309 -1520.206441 -1528.822140 -1537.712060 -1412.152529
133668  gdb_133669              OC(C1CN1)C(F)(F)F       2.69801    1.200710    1.012760   0.7771   54.20 -0.2610  0.0622  0.3232  1148.7198  0.108376 -585.417354 -585.408579 -585.407635 -585.451867  31.273 -1395.578761 -1403.403171 -1411.700095 -1293.908498
133669  gdb_133670              OC(C1CO1)C(F)(F)F       3.01810    1.179950    1.079310   2.6610   50.41 -0.2901  0.0700  0.3601  1096.6059  0.096259 -605.302259 -605.293950 -605.293006 -605.335921  29.904 -1335.626551 -1342.854827 -1350.558755 -1240.159842
133670  gdb_133671              CC(C1CC1)C(F)(F)F       2.53070    1.231040    1.013010   2.0698   64.42 -0.2903  0.0866  0.3768  1205.2360  0.143306 -533.457959 -533.448891 -533.447947 -533.492278  33.468 -1705.996168 -1716.303631 -1726.379543 -1584.711856
133671  gdb_133672              CC(C1CN1)C(F)(F)F       2.56327    1.227990    1.013740   1.4310   60.91 -0.2542  0.0655  0.3198  1179.9292  0.132088 -549.496516 -549.487567 -549.486622 -549.530893  32.495 -1581.586861 -1591.079817 -1600.562106 -1466.716319
133672  gdb_133673              CC(C1CO1)C(F)(F)F       2.60887    1.214070    1.008010   0.3618   57.40 -0.2786  0.0862  0.3649  1165.9740  0.119171 -569.379029 -569.370110 -569.369166 -569.413617  31.795 -1520.133650 -1528.756879 -1537.646799 -1412.133076
133673  gdb_133674              CC(N1CC1)C(F)(F)F       2.59256    1.293040    1.058420   2.5359   61.72 -0.2487  0.0779  0.3265  1148.4950  0.131402 -549.490592 -549.481729 -549.480785 -549.524578  32.463 -1577.869498 -1587.416420 -1596.899336 -1462.753599
133674  gdb_133675               NC(CC#C)C(F)(F)F       3.13811    0.952310    0.866530   0.5405   59.52 -0.2587  0.0484  0.3071  1300.2237  0.107554 -548.279488 -548.270177 -548.269233 -548.314164  33.555 -1445.742458 -1453.231150 -1461.528074 -1344.430502
133675  gdb_133676               NC(CC#N)C(F)(F)F       3.25692    0.962980    0.874190   1.4400   54.80 -0.2739  0.0172  0.2911  1256.0413  0.097154 -564.386435 -564.377517 -564.376572 -564.420836  31.498 -1364.248492 -1371.094615 -1378.797915 -1269.141345
133676  gdb_133677               OC(CC#C)C(F)(F)F       3.28436    0.954240    0.870520   1.2992   56.17 -0.2719  0.0401  0.3119  1277.6906  0.094628 -568.157236 -568.148028 -568.147084 -568.191965  32.786 -1381.299166 -1387.963939 -1395.667867 -1286.758033
133677  gdb_133678               OC(CC#N)C(F)(F)F       3.30039    0.956380    0.871820   3.0045   51.50 -0.3140  0.0182  0.3321  1246.9780  0.084429 -584.263507 -584.254720 -584.253776 -584.297939  30.632 -1299.381004 -1305.420778 -1312.531710 -1211.030874
133678  gdb_133679               CC(CC#C)C(F)(F)F       3.10940    0.951940    0.862260   1.5177   62.95 -0.2720  0.0447  0.3167  1319.1182  0.118289 -532.237521 -532.228056 -532.227112 -532.272447  34.043 -1568.011959 -1576.293195 -1585.183115 -1460.479507
133679  gdb_133680               CC(CC#N)C(F)(F)F       3.12622    0.954700    0.863520   1.9843   58.11 -0.3331  0.0230  0.3561  1287.5925  0.107995 -548.344593 -548.335485 -548.334541 -548.379390  31.960 -1486.596431 -1494.212508 -1502.509432 -1385.360404
133680  gdb_133681               NC(CC(F)(F)F)C#N       3.12855    0.927250    0.835540   2.7440   54.95 -0.2750  0.0138  0.2888  1302.9102  0.097250 -564.382331 -564.373418 -564.372474 -564.417058  31.403 -1361.673195 -1368.522455 -1376.226383 -1266.770616
133681  gdb_133682               OC(CC(F)(F)F)C#C       3.25849    0.921590    0.841400   2.8021   56.46 -0.2808  0.0199  0.3007  1310.6542  0.094678 -568.155618 -568.146410 -568.145466 -568.190581  32.686 -1380.283857 -1386.948630 -1394.652558 -1285.889560
133682  gdb_133683               OC(CC(F)(F)F)C#N       3.27506    0.922850    0.843290   1.6115   51.66 -0.3196 -0.0020  0.3176  1280.5331  0.084313 -584.259993 -584.251158 -584.250214 -584.294673  30.670 -1297.175937 -1303.185591 -1310.296523 -1208.981430
133683  gdb_133684               CC(CC(F)(F)F)C#C       2.47766    1.116420    0.912900   2.1481   63.19 -0.2682  0.0471  0.3153  1272.8481  0.118367 -532.234766 -532.225345 -532.224401 -532.269856  33.909 -1566.283172 -1574.592018 -1583.481938 -1458.853631
133684  gdb_133685               CC(CC(F)(F)F)C#N       2.52610    1.115440    0.918450   4.3654   58.33 -0.3272  0.0266  0.3538  1245.8088  0.108090 -548.341914 -548.332832 -548.331888 -548.376856  31.855 -1484.915335 -1492.547727 -1500.844651 -1383.770297
133685  gdb_133686               OC(CC(F)(F)F)C=O       3.55110    0.864100    0.809800   2.4368   52.01 -0.2884 -0.0526  0.2358  1336.5765  0.094971 -605.339539 -605.330680 -605.329735 -605.374469  30.955 -1359.020087 -1365.903233 -1373.606533 -1264.349059
133686  gdb_133687               CC(CC(F)(F)F)C=O       2.52204    1.072980    0.901070   3.5277   58.51 -0.2569 -0.0271  0.2297  1279.8960  0.118278 -569.413637 -569.404257 -569.403313 -569.448993  32.783 -1541.850481 -1550.184428 -1559.074348 -1434.331834
133687  gdb_133688               CN(CC(F)(F)F)C=O       3.07405    0.999330    0.904400   3.0353   56.21 -0.2596  0.0150  0.2746  1252.7508  0.107996 -585.477865 -585.468682 -585.467738 -585.513305  31.411 -1433.549958 -1441.118344 -1449.415268 -1332.461396
133688  gdb_133689               CC(CC=O)C(F)(F)F       3.06253    0.899410    0.820070   1.3982   58.39 -0.2635 -0.0338  0.2297  1358.8102  0.118014 -569.414135 -569.404616 -569.403672 -569.449898  32.896 -1542.162981 -1550.409704 -1559.299624 -1434.899730
133689  gdb_133690               CC(NC=O)C(F)(F)F       2.48460    1.164750    1.019550   3.2853   55.69 -0.2656  0.0166  0.2822  1173.6947  0.107909 -585.487044 -585.477842 -585.476898 -585.522210  32.064 -1439.309863 -1446.866327 -1455.163251 -1338.049363
133690  gdb_133691               CC(OC=N)C(F)(F)F       2.57814    1.163280    0.965810   3.1873   57.13 -0.2760  0.0136  0.2896  1205.0898  0.107166 -585.454046 -585.444848 -585.443903 -585.489000  32.021 -1418.603321 -1426.162295 -1434.458591 -1317.209789
133691  gdb_133692               CC(OC=O)C(F)(F)F       2.60612    1.145690    0.956690   3.6403   52.54 -0.2916 -0.0068  0.2849  1188.8427  0.094928 -605.356718 -605.347693 -605.346749 -605.391506  31.017 -1369.800064 -1376.579043 -1384.282971 -1275.039930
133692  gdb_133693              OC1C(O)C1C(F)(F)F       2.52875    1.389620    1.223950   2.3552   50.53 -0.2567  0.0525  0.3093  1012.1152  0.096123 -605.300407 -605.292019 -605.291075 -605.334141  30.872 -1334.464404 -1341.643107 -1349.347035 -1239.042876
133693  gdb_133694              CC1C(C)C1C(F)(F)F       2.27581    1.356620    1.148540   2.2477   64.93 -0.2857  0.0711  0.3568  1138.0920  0.142916 -533.456031 -533.446583 -533.445639 -533.491607  34.067 -1704.786331 -1714.855340 -1724.931252 -1584.290798
133694  gdb_133695              CC1C(N1C)C(F)(F)F       2.61009    1.130510    0.963220   3.0958   62.22 -0.2430  0.0792  0.3222  1253.7449  0.130781 -549.491442 -549.482149 -549.481205 -549.526041  33.318 -1578.402881 -1587.679974 -1597.162890 -1463.671645
133695  gdb_133696              CC1C(O)C1C(F)(F)F       2.40732    1.381600    1.194920   1.8757   57.80 -0.2752  0.0659  0.3412  1069.8408  0.119595 -569.378243 -569.369373 -569.368429 -569.412444  32.494 -1519.640428 -1528.294404 -1537.184324 -1411.397008
133696  gdb_133697              OC1CC(C1)C(F)(F)F       3.50499    0.999390    0.949940   1.7828   57.53 -0.2682  0.0640  0.3322  1219.8211  0.120357 -569.386753 -569.378287 -569.377342 -569.420506  31.246 -1524.980529 -1533.888020 -1542.777312 -1416.455985
133697  gdb_133698              CC1CC(C1)C(F)(F)F       3.45159    0.995300    0.945450   2.1801   64.69 -0.3080  0.0832  0.3912  1284.3946  0.143912 -533.462403 -533.453667 -533.452723 -533.496439  32.417 -1708.784818 -1719.300614 -1729.376526 -1587.322921
133698  gdb_133699              CC1CC(N1)C(F)(F)F       3.51660    0.978670    0.930790   3.1008   61.19 -0.2387  0.0669  0.3056  1282.7193  0.132619 -549.502544 -549.493897 -549.492953 -549.536645  31.722 -1585.369486 -1595.051949 -1604.534865 -1470.325751
133699  gdb_133700              CC1CC(O1)C(F)(F)F       3.60417    1.027160    0.969840   2.7734   57.78 -0.2666  0.0705  0.3371  1226.7902  0.119934 -569.385403 -569.376864 -569.375920 -569.419477  30.807 -1524.133392 -1532.995074 -1541.884994 -1415.810279
133700  gdb_133701              CN1CC(C1)C(F)(F)F       3.44816    0.983820    0.943010   1.5858   61.98 -0.2241  0.0786  0.3027  1269.9111  0.132347 -549.495021 -549.486401 -549.485456 -549.529138  31.302 -1580.648735 -1590.348142 -1599.830430 -1465.615040
133701  gdb_133702              CC1(CC1O)C(F)(F)F       2.60590    1.245060    1.157670   2.6781   57.67 -0.2728  0.0679  0.3407  1097.4151  0.118858 -569.384067 -569.375024 -569.374080 -569.417963  33.281 -1523.295040 -1531.840458 -1540.730378 -1414.860230
133702  gdb_133703              NC1(CC1O)C(F)(F)F       2.67699    1.242270    1.163720   1.9359   54.06 -0.2470  0.0656  0.3126  1073.1055  0.108648 -585.431921 -585.423383 -585.422439 -585.465208  32.116 -1404.719685 -1412.692814 -1420.989738 -1302.280095
133703  gdb_133704              OC1CC1(O)C(F)(F)F       2.73809    1.243790    1.171890   2.8610   50.71 -0.2590  0.0411  0.3001  1055.1089  0.095399 -605.303874 -605.295359 -605.294415 -605.337200  31.616 -1336.639978 -1343.738987 -1351.442915 -1240.962426
133704  gdb_133705              CC1CC1(C)C(F)(F)F       2.54272    1.234290    1.148710   2.2481   64.70 -0.2877  0.0874  0.3751  1154.7058  0.142393 -533.462415 -533.453007 -533.452063 -533.496783  34.574 -1708.792348 -1718.886458 -1728.962370 -1587.538784
133705  gdb_133706              CC1CC1(N)C(F)(F)F       2.59891    1.237250    1.160040   3.2362   61.05 -0.2439  0.0686  0.3125  1129.9394  0.131232 -549.503966 -549.494597 -549.493653 -549.538217  34.411 -1586.261803 -1595.491206 -1604.974122 -1471.312195
133706  gdb_133707              CC1CC1(O)C(F)(F)F       2.65178    1.237220    1.167240   1.8630   57.94 -0.2750  0.0700  0.3450  1110.5923  0.118821 -569.385046 -569.376030 -569.375086 -569.418859  33.255 -1523.909372 -1532.471732 -1541.361652 -1415.422478
133707  gdb_133708              CC1NC1(C)C(F)(F)F       2.59628    1.243870    1.146630   1.3608   61.43 -0.2624  0.0850  0.3473  1134.7075  0.131105 -549.505228 -549.495979 -549.495035 -549.539471  33.721 -1587.053720 -1596.358423 -1605.841339 -1472.099091
133708  gdb_133709              CC1OC1(C)C(F)(F)F       2.65952    1.244370    1.140100   2.6248   57.89 -0.2812  0.0799  0.3611  1122.5339  0.117987 -569.386953 -569.377684 -569.376740 -569.421445  33.156 -1525.106031 -1533.509632 -1542.399552 -1417.045216
133709  gdb_133710              CN1CC1(C)C(F)(F)F       2.57798    1.282640    1.192210   2.9265   61.67 -0.2429  0.0818  0.3247  1109.6755  0.130427 -549.492085 -549.482823 -549.481878 -549.526344  33.666 -1578.806369 -1588.102915 -1597.585203 -1463.861780
133710  gdb_133711                OC1CC1CC(F)(F)F       3.23934    0.920700    0.873240   2.7463   57.78 -0.2681  0.0716  0.3397  1313.3166  0.119841 -569.380640 -569.371877 -569.370933 -569.415113  31.989 -1521.144567 -1529.865687 -1538.755607 -1413.071829
133711  gdb_133712                CC1CC1CC(F)(F)F       3.22407    0.888780    0.844190   2.2632   64.97 -0.2816  0.0849  0.3665  1402.0526  0.143359 -533.457412 -533.448278 -533.447333 -533.492413  33.312 -1705.652921 -1715.918968 -1725.994252 -1584.796570
133712  gdb_133713                CC1CN1CC(F)(F)F       3.30513    0.925040    0.874240   2.9763   62.08 -0.2409  0.0799  0.3207  1346.7958  0.131305 -549.488452 -549.479451 -549.478507 -549.523245  32.425 -1576.526629 -1585.986954 -1595.469870 -1461.917130
133713  gdb_133714                CC1NC1CC(F)(F)F       3.35801    0.873530    0.832680   2.7951   61.83 -0.2556  0.0720  0.3276  1398.8026  0.131854 -549.500304 -549.491232 -549.490288 -549.535455  32.539 -1583.963865 -1593.379638 -1602.862554 -1469.579015
133714  gdb_133715                CC1OC1CC(F)(F)F       3.42452    0.885630    0.848550   3.2310   58.31 -0.2737  0.0853  0.3591  1364.5174  0.119024 -569.382471 -569.373489 -569.372545 -569.417632  31.797 -1522.293536 -1530.877231 -1539.767151 -1414.652525
133715  gdb_133716                CN1CC1CC(F)(F)F       3.02987    1.030970    0.934140   2.2908   61.86 -0.2344  0.0830  0.3174  1263.3613  0.131530 -549.488072 -549.479167 -549.478223 -549.522580  32.323 -1576.288175 -1585.808742 -1595.291658 -1461.499836
133716  gdb_133717                OC1CCC1C(F)(F)F       2.43064    1.497380    1.184000   1.9979   57.01 -0.2710  0.0678  0.3388  1040.7543  0.120996 -569.386729 -569.378536 -569.377592 -569.419819  30.833 -1524.965469 -1534.044269 -1542.934189 -1416.024887
133717  gdb_133718                OC1CNC1C(F)(F)F       2.61299    1.390120    1.143250   2.7819   53.91 -0.2464  0.0587  0.3051  1052.5989  0.109470 -585.422948 -585.414695 -585.413751 -585.456605  30.181 -1399.089046 -1407.241016 -1415.537940 -1296.881635
133718  gdb_133719                OC1COC1C(F)(F)F       2.53874    1.510280    1.204180   2.7029   50.21 -0.2716  0.0453  0.3168   997.7578  0.096446 -605.300678 -605.292387 -605.291443 -605.334252  29.502 -1334.634459 -1341.874031 -1349.577959 -1239.112529
133719  gdb_133720                CC1CCC1C(F)(F)F       2.36160    1.481680    1.162840   2.1136   64.27 -0.3066  0.0730  0.3797  1093.0743  0.144212 -533.460681 -533.452068 -533.451124 -533.494102  32.356 -1707.704248 -1718.297227 -1728.373139 -1585.856433
133720  gdb_133721                CC1CNC1C(F)(F)F       2.56214    1.352450    1.119980   2.7822   60.92 -0.2398  0.0671  0.3068  1108.2307  0.132941 -549.497940 -549.489349 -549.488405 -549.531786  31.538 -1582.480434 -1592.198038 -1601.680954 -1467.276684
133721  gdb_133722                CC1COC1C(F)(F)F       2.43649    1.498160    1.179150   2.7230   57.10 -0.2669  0.0603  0.3272  1050.7552  0.120265 -569.378006 -569.369504 -569.368560 -569.411718  30.693 -1519.491708 -1528.376608 -1537.266528 -1410.941436
133722  gdb_133723                CC1OCC1C(F)(F)F       2.54171    1.408390    1.140210   1.5053   57.38 -0.2581  0.0739  0.3320  1068.4348  0.120226 -569.381389 -569.372891 -569.371947 -569.415256  30.662 -1521.614571 -1530.501981 -1539.391901 -1413.161563
133723  gdb_133724                CN1CCC1C(F)(F)F       2.55065    1.321520    1.069600   2.5006   61.91 -0.2289  0.0778  0.3067  1141.7603  0.132197 -549.496837 -549.488155 -549.487211 -549.530783  31.483 -1581.788292 -1591.448793 -1600.931709 -1466.647293
133724  gdb_133725                 CN=COCC(F)(F)F       3.82930    0.772740    0.744640   2.6711   59.25 -0.2631  0.0150  0.2781  1508.7310  0.107012 -585.443361 -585.434082 -585.433138 -585.478953  31.663 -1411.898388 -1419.406533 -1427.703457 -1310.905207
133725  gdb_133726               C(C#CCO)C(F)(F)F       4.25496    0.617040    0.614190   2.4611   59.68 -0.2606  0.0212  0.2818  1747.5219  0.095255 -568.157316 -568.147792 -568.146848 -568.194256  32.002 -1381.349367 -1387.815847 -1395.519775 -1288.195656
133726  gdb_133727                 CCC#CCC(F)(F)F       3.92325    0.648170    0.635680   2.1727   66.71 -0.2599  0.0436  0.3035  1767.8935  0.118992 -532.243359 -532.233649 -532.232705 -532.281286  33.228 -1571.675357 -1579.802853 -1588.692773 -1466.026059
133727  gdb_133728             C(C(=O)CO)C(F)(F)F       3.12123    0.943860    0.860460   3.6742   51.82 -0.2627 -0.0317  0.2309  1291.0130  0.094482 -605.336066 -605.326725 -605.325780 -605.372750  31.675 -1356.840748 -1363.421435 -1371.124735 -1263.270371
133728  gdb_133729               CCC(=O)CC(F)(F)F       3.77827    0.827500    0.782230   3.8701   58.41 -0.2615 -0.0260  0.2355  1456.9107  0.117846 -569.422177 -569.412512 -569.411568 -569.459381  33.087 -1547.209408 -1555.364515 -1564.254435 -1440.850398
133729  gdb_133730               CNC(=O)CC(F)(F)F       2.97070    1.009950    0.888510   2.5938   55.77 -0.2590  0.0182  0.2771  1283.3184  0.108090 -585.491570 -585.482181 -585.481237 -585.527441  32.073 -1442.149969 -1449.589088 -1457.886012 -1341.331863
133730  gdb_133731               COC(=O)CC(F)(F)F       3.86864    0.873330    0.823120   3.4217   51.66 -0.2878 -0.0009  0.2870  1352.3794  0.095272 -605.365498 -605.356280 -605.355336 -605.402315  30.887 -1375.309593 -1381.967463 -1389.671391 -1281.822674
133731  gdb_133732               CNC(=NC)C(F)(F)F       2.03816    1.450330    1.008310   1.7174   62.33 -0.2276  0.0097  0.2374  1187.9781  0.118971 -565.570273 -565.560225 -565.559280 -565.606466  34.265 -1479.265871 -1487.180015 -1496.069307 -1371.912259
133732  gdb_133733               OCC(C#C)C(F)(F)F       1.83629    1.617420    1.038180   0.9396   56.30 -0.2736  0.0328  0.3064  1114.9339  0.095206 -568.154734 -568.145692 -568.144748 -568.189051  32.458 -1379.729139 -1386.498078 -1394.202006 -1284.929472
133733  gdb_133734               OCC(C#N)C(F)(F)F       1.83236    1.634460    1.044110   2.6669   51.70 -0.3029  0.0101  0.3131  1089.8648  0.084812 -584.258506 -584.249804 -584.248860 -584.292638  30.479 -1296.242831 -1302.335944 -1309.446876 -1207.704449
133734  gdb_133735               CCC(C#C)C(F)(F)F       2.07800    1.343250    0.981060   1.9258   63.07 -0.2783  0.0368  0.3151  1212.3440  0.118328 -532.233807 -532.224320 -532.223376 -532.268641  33.975 -1565.681391 -1573.948822 -1582.838742 -1458.091208
133735  gdb_133736               CCC(C#N)C(F)(F)F       2.12328    1.337510    0.986930   3.5937   58.34 -0.3374  0.0150  0.3524  1187.5967  0.107917 -548.339001 -548.329827 -548.328883 -548.373765  31.995 -1483.087401 -1490.662062 -1498.958986 -1381.830666
133736  gdb_133737               CNC(C#C)C(F)(F)F       2.07876    1.396820    1.008480   2.4108   59.98 -0.2457  0.0313  0.2770  1171.5871  0.107134 -548.266740 -548.257356 -548.256412 -548.301500  33.225 -1437.742973 -1445.185857 -1453.482781 -1336.483728
133737  gdb_133738               CNC(C#N)C(F)(F)F       2.11945    1.390900    1.013880   2.9599   55.35 -0.2681  0.0103  0.2784  1147.4732  0.096680 -564.371502 -564.362424 -564.361480 -564.406137  31.325 -1354.877900 -1361.623621 -1369.327549 -1259.917590
133738  gdb_133739               COC(C#C)C(F)(F)F       1.77194    1.709890    1.058870   1.9843   57.05 -0.2751  0.0181  0.2932  1115.5019  0.094080 -568.138460 -568.129100 -568.128156 -568.173465  32.434 -1369.517057 -1376.086449 -1383.790377 -1275.149116
133739  gdb_133740               COC(C#N)C(F)(F)F       2.13446    1.436350    1.035970   3.3821   52.06 -0.3091 -0.0064  0.3027  1113.4431  0.083663 -584.242805 -584.233790 -584.232846 -584.277562  30.440 -1286.390312 -1292.287015 -1299.397947 -1198.244123
133740  gdb_133741              CC(C)(CO)C(F)(F)F       2.36058    1.217960    1.181290   1.9988   60.36 -0.2782  0.0634  0.3417  1137.7663  0.141408 -570.603249 -570.593152 -570.592208 -570.638091  36.603 -1660.491098 -1670.152227 -1680.228139 -1539.278949
133741  gdb_133742              CC(N)(CO)C(F)(F)F       2.41124    1.222080    1.185520   1.7357   56.86 -0.2656  0.0643  0.3299  1113.3485  0.131408 -586.653385 -586.643896 -586.642952 -586.687427  35.306 -1543.347718 -1552.501192 -1561.984108 -1428.010936
133742  gdb_133743              CC(O)(CO)C(F)(F)F       2.45567    1.239120    1.194970   3.3752   53.61 -0.2785  0.0469  0.3254  1092.4102  0.117930 -606.529525 -606.519855 -606.518911 -606.563960  35.117 -1477.895392 -1486.046734 -1494.936654 -1369.542785
133743  gdb_133744              CCC(C)(C)C(F)(F)F       2.30154    1.208580    1.165660   2.0641   67.20 -0.3279  0.0772  0.4051  1198.7358  0.165097 -534.680735 -534.670538 -534.669594 -534.715650  37.741 -1845.447493 -1856.823604 -1868.085508 -1711.166215
133744  gdb_133745              CCC(C)(N)C(F)(F)F       2.35126    1.214650    1.170240   0.9411   63.85 -0.2550  0.0736  0.3286  1174.2644  0.154161 -550.728325 -550.718254 -550.717310 -550.762992  37.305 -1726.706475 -1737.272472 -1747.941380 -1598.646948
133745  gdb_133746              CCC(C)(O)C(F)(F)F       2.38402    1.225110    1.175400   1.6508   60.45 -0.2861  0.0687  0.3548  1154.4095  0.141373 -570.608581 -570.598666 -570.597722 -570.643138  36.514 -1663.836976 -1673.612311 -1683.688223 -1542.445987
133746  gdb_133747              CC(C)(C(F)(F)F)NC       2.31412    1.255800    1.208810   2.4102   64.15 -0.2293  0.0756  0.3049  1155.0412  0.153622 -550.716301 -550.706199 -550.705254 -550.751009  37.167 -1719.161307 -1729.707851 -1740.376131 -1591.127508
133747  gdb_133748              CC(C)(C(F)(F)F)OC       2.32607    1.291470    1.243370   2.9077   60.86 -0.2664  0.0786  0.3450  1121.0418  0.140654 -570.593718 -570.583619 -570.582675 -570.628906  36.328 -1654.510310 -1664.170183 -1674.246095 -1533.515279
133748  gdb_133749                OCC(O)CC(F)(F)F       2.60398    0.953940    0.818590   2.0024   53.99 -0.2672  0.0556  0.3228  1363.4472  0.118680 -606.525245 -606.515551 -606.514607 -606.560879  34.095 -1475.209653 -1483.345935 -1492.235855 -1367.609430
133749  gdb_133750                CC(CO)CC(F)(F)F       3.22912    0.805420    0.753730   3.0155   61.27 -0.2751  0.0676  0.3427  1494.2587  0.142286 -570.600585 -570.590641 -570.589697 -570.636533  35.246 -1658.819414 -1668.576551 -1678.652463 -1538.301290
133750  gdb_133751                CCC(C)CC(F)(F)F       3.14559    0.803250    0.750580   2.1389   68.27 -0.3220  0.0777  0.3997  1566.6724  0.165829 -534.678987 -534.668852 -534.667908 -534.715168  36.486 -1844.350607 -1855.765624 -1867.027528 -1710.863755
133751  gdb_133752                CCC(O)CC(F)(F)F       3.42378    0.812900    0.769490   2.8438   61.42 -0.2769  0.0604  0.3374  1503.1077  0.141918 -570.604877 -570.594910 -570.593966 -570.640640  35.437 -1661.512683 -1671.255387 -1681.331299 -1540.878470
133752  gdb_133753                CCN(C)CC(F)(F)F       2.63933    0.982770    0.862680   2.3564   65.71 -0.2241  0.0787  0.3028  1395.1467  0.154149 -550.706973 -550.696942 -550.695997 -550.743066  35.510 -1713.307903 -1723.899000 -1734.567280 -1586.143204
133753  gdb_133754                COC(C)CC(F)(F)F       2.59846    1.018610    0.873890   2.6064   61.69 -0.2596  0.0769  0.3365  1356.7183  0.141481 -570.594877 -570.584822 -570.583878 -570.631539  35.013 -1655.237593 -1664.925077 -1675.000989 -1535.167511
133754  gdb_133755               CCC(C=O)C(F)(F)F       2.13735    1.255750    0.956190   1.9613   58.19 -0.2669 -0.0407  0.2262  1226.8549  0.118127 -569.411087 -569.401507 -569.400562 -569.446675  33.012 -1540.250333 -1548.458779 -1557.348071 -1432.877268
133755  gdb_133756               CNC(C=O)C(F)(F)F       1.91502    1.492890    1.019670   1.9690   55.29 -0.2436 -0.0480  0.1957  1149.9858  0.107110 -585.447858 -585.438640 -585.437696 -585.482613  32.007 -1414.720296 -1422.266719 -1430.563643 -1313.201889
133756  gdb_133757               COC(C=O)C(F)(F)F       1.87302    1.611210    1.066310   3.1247   51.83 -0.2689 -0.0472  0.2217  1105.9225  0.093861 -605.318363 -605.308943 -605.307998 -605.354049  31.460 -1345.731956 -1352.263070 -1359.966370 -1251.535325
133757  gdb_133758              C(C(CO)C(F)(F)F)O       1.91231    1.429790    1.009060   0.9913   53.72 -0.2709  0.0791  0.3501  1170.4927  0.119547 -606.522716 -606.513305 -606.512361 -606.557504  33.709 -1473.622683 -1481.936550 -1490.826470 -1365.491587
133758  gdb_133759                CCC(CC)C(F)(F)F       1.86343    1.393150    0.990130   1.9760   68.19 -0.3280  0.0848  0.4128  1285.8710  0.165975 -534.678100 -534.667936 -534.666991 -534.714087  36.561 -1843.794007 -1855.190825 -1866.452102 -1710.185418
133759  gdb_133760                CCC(CO)C(F)(F)F       1.78375    1.390360    0.951420   1.5366   60.78 -0.2730  0.0818  0.3548  1267.9303  0.142725 -570.601770 -570.591975 -570.591031 -570.637052  35.131 -1659.563012 -1669.413648 -1679.489560 -1538.626968
133760  gdb_133761                CCC(NC)C(F)(F)F       1.84905    1.364010    0.957570   2.8306   64.76 -0.2328  0.0701  0.3029  1287.6953  0.154488 -550.714548 -550.704407 -550.703463 -550.750107  36.085 -1718.061284 -1728.583355 -1739.252263 -1590.561495
133761  gdb_133762                CCC(OC)C(F)(F)F       1.95402    1.360950    0.975620   1.9632   61.51 -0.2705  0.0777  0.3482  1251.8836  0.141706 -570.593328 -570.583245 -570.582301 -570.629245  35.099 -1654.265581 -1663.935495 -1674.011407 -1533.728005
133762  gdb_133763                CNC(CO)C(F)(F)F       1.95967    1.387590    1.036200   1.6307   57.59 -0.2333  0.0684  0.3017  1187.9157  0.131677 -586.637685 -586.628059 -586.627115 -586.672831  34.207 -1533.495827 -1542.563332 -1552.046248 -1418.851815
133763  gdb_133764                COC(CO)C(F)(F)F       1.76928    1.669260    1.100210   2.9727   54.48 -0.2700  0.0667  0.3367  1117.9049  0.118667 -606.513038 -606.503408 -606.502464 -606.548630  33.389 -1467.549651 -1475.726093 -1484.616013 -1359.923072
133764  gdb_133765              C1CC1(CO)C(F)(F)F       2.04248    1.600330    1.213810   1.3984   57.32 -0.2745  0.0815  0.3560  1049.8282  0.120031 -569.381887 -569.373175 -569.372231 -569.415642  32.219 -1521.927071 -1530.680194 -1539.570114 -1413.403782
133765  gdb_133766              OCC1(CN1)C(F)(F)F       2.11118    1.587280    1.222080   2.0386   53.99 -0.2706  0.0637  0.3343  1027.9054  0.108731 -585.419672 -585.411100 -585.410156 -585.453456  31.232 -1397.033327 -1404.985121 -1413.282045 -1294.905610
133766  gdb_133767              OCC1(CO1)C(F)(F)F       2.00738    1.690140    1.228590   2.8791   50.42 -0.2827  0.0470  0.3297  1008.7126  0.095530 -605.296345 -605.287700 -605.286756 -605.330477  30.760 -1331.915463 -1338.932896 -1346.636824 -1236.743683
133767  gdb_133768              CCC1(CC1)C(F)(F)F       1.99451    1.596530    1.203200   2.0672   64.35 -0.2969  0.0852  0.3821  1101.0474  0.143236 -533.459492 -533.450436 -533.449492 -533.493718  33.676 -1706.958139 -1717.273132 -1727.349044 -1585.615469
133768  gdb_133769              CCC1(CN1)C(F)(F)F       2.02963    1.607340    1.212470   3.0711   60.96 -0.2632  0.0634  0.3266  1077.6246  0.131948 -549.497417 -549.488515 -549.487571 -549.531519  32.755 -1582.152247 -1591.674696 -1601.157612 -1467.109139
133769  gdb_133770              CCC1(CO1)C(F)(F)F       2.08208    1.593270    1.218480   2.2623   57.47 -0.2867  0.0711  0.3578  1059.9147  0.119149 -569.378676 -569.369834 -569.368890 -569.412908  32.030 -1519.912139 -1528.583686 -1537.473606 -1411.688172
133770  gdb_133771              CNC1(CC1)C(F)(F)F       2.04442    1.626490    1.230020   1.3660   61.20 -0.2349  0.0936  0.3285  1064.6621  0.131833 -549.496924 -549.487940 -549.486996 -549.530870  33.187 -1581.842885 -1591.313878 -1600.796794 -1466.701886
133771  gdb_133772              COC1(CC1)C(F)(F)F       2.10599    1.632320    1.249540   2.0333   57.85 -0.2716  0.0879  0.3594  1038.1602  0.118980 -569.369839 -569.360964 -569.360020 -569.403862  32.244 -1514.366842 -1523.017681 -1531.907601 -1406.011726
133772  gdb_133773                OCC1CC1C(F)(F)F       3.05964    1.008810    0.919980   1.2168   58.05 -0.2694  0.0700  0.3394  1256.0884  0.119854 -569.376251 -569.367250 -569.366305 -569.411272  32.087 -1518.390430 -1526.962203 -1535.851495 -1410.661567
133773  gdb_133774                OCC1NC1C(F)(F)F       3.16635    0.996840    0.925750   2.4836   54.52 -0.2657  0.0541  0.3198  1239.8119  0.109005 -585.416908 -585.408223 -585.407279 -585.451667  30.925 -1395.298892 -1403.179777 -1411.476701 -1293.782996
133774  gdb_133775                OCC1OC1C(F)(F)F       3.22943    1.001340    0.931630   1.1141   51.05 -0.2801  0.0584  0.3385  1220.4148  0.095903 -605.295985 -605.287310 -605.286366 -605.330995  30.326 -1331.689560 -1338.688168 -1346.392096 -1237.068733
133775  gdb_133776                CCC1CC1C(F)(F)F       3.00632    1.008570    0.920240   2.1856   65.09 -0.2949  0.0779  0.3728  1317.4022  0.143357 -533.457221 -533.448051 -533.447107 -533.492214  33.330 -1705.533066 -1715.776523 -1725.852435 -1584.671696
133776  gdb_133777                CCC1NC1C(F)(F)F       3.11992    0.995390    0.919290   2.8914   61.92 -0.2683  0.0603  0.3286  1306.0487  0.132034 -549.496316 -549.487278 -549.486333 -549.531296  32.458 -1581.461359 -1590.898467 -1600.380756 -1466.969205
133777  gdb_133778                CCC1OC1C(F)(F)F       3.15831    1.012570    0.941330   2.2599   58.32 -0.2867  0.0694  0.3561  1271.7629  0.119161 -569.376563 -569.367581 -569.366637 -569.411703  31.741 -1518.586213 -1527.169908 -1536.059828 -1410.932024
133778  gdb_133779                CCN1CC1C(F)(F)F       3.07652    1.057490    0.961190   1.3425   62.27 -0.2450  0.0832  0.3282  1255.1754  0.131497 -549.488022 -549.479069 -549.478125 -549.522422  32.416 -1576.256800 -1585.747246 -1595.230162 -1461.400690
133779  gdb_133780                COC1CC1C(F)(F)F       2.52793    1.328080    1.087560   2.3359   58.38 -0.2587  0.0716  0.3303  1117.6819  0.119537 -569.368927 -569.360199 -569.359254 -569.402914  31.574 -1513.794554 -1522.537637 -1531.426929 -1405.416847
133780  gdb_133781               CCN=C(C(F)(F)F)N       3.00803    0.962040    0.892880   3.5734   60.91 -0.2483  0.0029  0.2512  1335.8286  0.119556 -565.576678 -565.567106 -565.566162 -565.612357  34.004 -1483.285066 -1491.497904 -1500.387824 -1375.608915
133781  gdb_133782                 COC=NCC(F)(F)F       3.59983    0.822570    0.766120   1.8980   58.56 -0.2617  0.0105  0.2722  1450.8316  0.106981 -585.442899 -585.433320 -585.432376 -585.479080  31.925 -1411.608478 -1418.928371 -1427.225295 -1310.984900
133782  gdb_133783               C(CO)C#CC(F)(F)F       4.49757    0.540310    0.530480   3.0914   59.65 -0.2855  0.0107  0.2961  1961.5030  0.095373 -568.152171 -568.142633 -568.141689 -568.188901  32.002 -1378.120833 -1384.578528 -1392.282456 -1284.835345
133783  gdb_133784                 CCCC#CC(F)(F)F       4.38421    0.545470    0.535550   3.4458   67.25 -0.2876  0.0147  0.3023  2040.4332  0.118828 -532.232534 -532.222773 -532.221829 -532.269551  33.291 -1564.882572 -1572.978065 -1581.867985 -1458.662241
133784  gdb_133785                 COCC#CC(F)(F)F       4.57655    0.557710    0.548410   3.6756   60.62 -0.2744 -0.0053  0.2691  1947.0059  0.094812 -568.136947 -568.127426 -568.126482 -568.173885  31.497 -1368.567636 -1375.035999 -1382.739927 -1275.412670
133785  gdb_133786             C(CO)C(=O)C(F)(F)F       3.19999    0.854160    0.772670   2.1764   51.50 -0.2804 -0.0526  0.2278  1409.4624  0.094592 -605.331480 -605.321994 -605.321050 -605.368185  31.788 -1353.962992 -1360.452690 -1368.156618 -1260.405792
133786  gdb_133787               CCCC(=O)C(F)(F)F       3.14115    0.855340    0.773730   2.5256   58.64 -0.2759 -0.0485  0.2274  1477.7600  0.118081 -569.412293 -569.402601 -569.401657 -569.448990  33.065 -1541.007109 -1549.145273 -1558.035194 -1434.329952
133787  gdb_133788               CCNC(=N)C(F)(F)F       3.02772    0.931730    0.823730   2.1550   60.55 -0.2420  0.0066  0.2486  1398.7837  0.120117 -565.582085 -565.572564 -565.571619 -565.617878  33.287 -1486.678008 -1494.922848 -1503.812141 -1379.073392
133788  gdb_133789               CCOC(=N)C(F)(F)F       3.04792    0.976180    0.858900   1.4459   56.51 -0.2865 -0.0050  0.2816  1339.8949  0.107620 -585.458242 -585.449005 -585.448060 -585.493918  31.807 -1421.236349 -1428.770850 -1437.067146 -1320.295879
133789  gdb_133790               CCOC(=O)C(F)(F)F       3.08427    0.974920    0.861270   3.0158   52.40 -0.2984 -0.0229  0.2756  1325.1710  0.095178 -605.356383 -605.347152 -605.346208 -605.392521  30.990 -1369.589848 -1376.239561 -1383.943489 -1275.676851
133790  gdb_133791               CNCC(=O)C(F)(F)F       3.06169    0.947800    0.898060   1.4034   54.89 -0.2357 -0.0542  0.1815  1310.3462  0.107160 -585.445146 -585.435669 -585.434725 -585.481142  32.260 -1413.018491 -1420.402390 -1428.699314 -1312.278824
133791  gdb_133792               COCC(=O)C(F)(F)F       3.24425    0.895990    0.809600   3.2836   52.59 -0.2795 -0.0521  0.2273  1380.3680  0.094038 -605.316836 -605.307352 -605.306408 -605.354182  31.317 -1344.773750 -1351.264703 -1358.968631 -1251.618784
133792  gdb_133793                NC(CCO)C(F)(F)F       2.91870    0.856170    0.770470   2.0845   57.57 -0.2569  0.0765  0.3334  1451.6946  0.131586 -586.645786 -586.635912 -586.634968 -586.681420  34.814 -1538.579277 -1547.491160 -1556.974076 -1424.241490
133793  gdb_133794                OCCC(O)C(F)(F)F       3.00150    0.856430    0.774810   2.1123   54.19 -0.2728  0.0677  0.3406  1430.6486  0.118668 -606.523381 -606.513630 -606.512686 -606.559003  34.058 -1474.039976 -1482.140490 -1491.030410 -1366.432223
133794  gdb_133795                CC(CCO)C(F)(F)F       2.83241    0.858570    0.766660   3.1695   61.06 -0.2730  0.0714  0.3444  1475.1082  0.142208 -570.600103 -570.590026 -570.589082 -570.636098  35.391 -1658.516955 -1668.190633 -1678.266545 -1538.028324
133795  gdb_133796                CCCC(C)C(F)(F)F       2.79100    0.859340    0.768110   2.1719   68.18 -0.3266  0.0822  0.4088  1542.7008  0.165678 -534.680873 -534.670593 -534.669649 -534.717001  36.659 -1845.534089 -1856.858117 -1868.120021 -1712.013979
133796  gdb_133797                CCCC(N)C(F)(F)F       2.87684    0.856250    0.772580   0.9789   64.74 -0.2564  0.0791  0.3355  1519.3915  0.155011 -550.726104 -550.716029 -550.715084 -550.761861  36.090 -1725.312778 -1735.876264 -1746.544545 -1597.937236
133797  gdb_133798                CCCC(O)C(F)(F)F       2.95651    0.857200    0.776530   1.8425   61.31 -0.2889  0.0699  0.3588  1498.1906  0.142131 -570.603970 -570.594014 -570.593070 -570.639694  35.336 -1660.943532 -1670.693139 -1680.769051 -1540.284846
133798  gdb_133799                CCNC(C)C(F)(F)F       2.74121    0.920070    0.813760   2.6174   65.35 -0.2313  0.0783  0.3097  1463.3392  0.154164 -550.718005 -550.707825 -550.706881 -550.754092  36.104 -1720.230582 -1730.728180 -1741.397088 -1593.062118
133799  gdb_133800                CCOC(C)C(F)(F)F       2.55111    1.056090    0.898590   1.9845   62.17 -0.2676  0.0833  0.3510  1345.0493  0.141470 -570.598584 -570.588525 -570.587581 -570.634847  35.186 -1657.563768 -1667.248742 -1677.324654 -1537.243310
133800  gdb_133801                COCC(C)C(F)(F)F       2.93326    0.897800    0.805280   1.9419   61.80 -0.2647  0.0827  0.3474  1440.1220  0.141878 -570.594118 -570.584099 -570.583155 -570.629943  34.879 -1654.761313 -1664.471388 -1674.547300 -1534.166006
133801  gdb_133802                COCC(N)C(F)(F)F       3.04640    0.898330    0.811210   3.0217   58.34 -0.2525  0.0740  0.3264  1413.5329  0.131159 -586.636047 -586.626209 -586.625264 -586.671597  34.321 -1532.467967 -1541.402440 -1550.884728 -1418.077469
133802  gdb_133803                COCC(O)C(F)(F)F       2.55694    1.082280    0.909130   2.4501   54.86 -0.2674  0.0642  0.3316  1287.1704  0.118298 -606.512494 -606.502798 -606.501854 -606.548179  33.545 -1467.208286 -1475.343312 -1484.233233 -1359.640066
133803  gdb_133804                C(CCO)CC(F)(F)F       4.48111    0.534210    0.527860   2.1359   61.78 -0.2704  0.0732  0.3436  2005.3927  0.142684 -570.600312 -570.590317 -570.589373 -570.636847  34.617 -1658.648104 -1668.373239 -1678.449151 -1538.498328
133804  gdb_133805                C(CO)NCC(F)(F)F       3.92517    0.697750    0.679660   2.8297   58.69 -0.2341  0.0651  0.2993  1616.3345  0.131903 -586.637140 -586.627552 -586.626607 -586.672957  33.635 -1533.153834 -1542.245185 -1551.727473 -1418.930881
133805  gdb_133806                C(COCC(F)(F)F)O       3.13826    0.894040    0.836700   2.7442   54.98 -0.2680  0.0704  0.3385  1367.8457  0.119301 -606.513834 -606.504433 -606.503489 -606.550494  32.527 -1468.049148 -1476.369290 -1485.259210 -1361.092749
133806  gdb_133807                  CCCCCC(F)(F)F       4.38235    0.538730    0.532580   2.2242   69.03 -0.3247  0.0827  0.4074  2085.1008  0.166124 -534.680514 -534.670311 -534.669367 -534.717223  35.884 -1845.308814 -1856.681159 -1867.943063 -1712.153286
133807  gdb_133808                  CCCNCC(F)(F)F       3.67758    0.673950    0.654050   2.7185   65.79 -0.2361  0.0721  0.3082  1751.5806  0.154956 -550.714420 -550.704388 -550.703444 -550.750982  35.199 -1717.980963 -1728.571432 -1739.240340 -1591.110565
133808  gdb_133809                  CCCOCC(F)(F)F       4.45669    0.599320    0.590880   2.8304   62.90 -0.2736  0.0756  0.3492  1887.4675  0.141899 -570.591512 -570.581471 -570.580526 -570.628468  34.259 -1653.126025 -1662.822294 -1672.897578 -1533.240430
133809  gdb_133810                  CCOCCC(F)(F)F       4.47386    0.581230    0.573660   2.0578   62.77 -0.2632  0.0840  0.3472  1918.4958  0.142017 -570.597190 -570.587184 -570.586239 -570.633876  34.283 -1656.689021 -1666.407253 -1676.482537 -1536.633999
133810  gdb_133811                  COCCCC(F)(F)F       4.53376    0.559160    0.553070   2.7798   62.57 -0.2610  0.0804  0.3414  1962.0148  0.142293 -570.592526 -570.582549 -570.581605 -570.629150  34.103 -1653.762319 -1663.498749 -1673.574661 -1533.668392
133811  gdb_133812              C1C2C3C4=CCC13C24       3.87796    2.893430    2.162870   1.4299   74.02 -0.2031 -0.0535  0.1496   674.6492  0.131068 -309.315799 -309.310015 -309.309071 -309.344989  24.754 -1593.520827 -1604.113179 -1613.003727 -1485.337021
133812  gdb_133813              C1C=C2C3C4OC13C24       4.99680    1.603490    1.244770   1.5676   84.64 -0.2136 -0.0912  0.1224   918.0575  0.105308 -345.307431 -345.300244 -345.299300 -345.338977  26.282 -1451.936599 -1459.870823 -1467.575379 -1358.346142
133813  gdb_133814              C1N2C3C4=CCC13C24       3.65198    2.791080    2.083180   1.9278   73.02 -0.1927 -0.0475  0.1451   682.0696  0.118677 -325.361867 -325.355627 -325.354682 -325.391543  25.595 -1473.824741 -1483.241768 -1491.538692 -1372.323277
133814  gdb_133815             C1C2C3OC4C3C1=CC24       3.43668    2.196610    1.948310   1.3775   75.35 -0.1928 -0.0783  0.1145   771.9737  0.138486 -384.545107 -384.539579 -384.538635 -384.574460  24.968 -1696.889758 -1708.531304 -1718.014220 -1579.425093
133815  gdb_133816             N1C2C3OC4C3C1=NC24       3.07110    2.374810    1.660400   2.1354   78.01 -0.1648 -0.0469  0.1179   793.5666  0.114794 -416.726083 -416.720091 -416.719147 -416.756053  25.163 -1513.245484 -1522.817506 -1531.114430 -1408.922740
133816  gdb_133817            C1N2C3C4C2C11CN4C31       3.42059    2.380030    2.008820   1.2297   73.78 -0.2277  0.0574  0.2851   753.3848  0.139531 -380.704336 -380.699040 -380.698095 -380.733530  24.008 -1635.932278 -1647.718780 -1657.201068 -1518.007649
133817  gdb_133818          C1N2C3C4C5OC1(C35)C24       3.33847    2.425630    2.025910   1.1790   70.06 -0.2326  0.0385  0.2711   736.3952  0.126780 -400.580010 -400.574775 -400.573830 -400.609175  23.674 -1570.187533 -1581.123760 -1590.013052 -1458.982270
133818  gdb_133819             C1CC23OC4C2C=C1C34       2.79714    1.738450    1.157640   2.4988   79.82 -0.2163 -0.0311  0.1852  1036.0292  0.137415 -384.728977 -384.721804 -384.720860 -384.760968  28.158 -1812.269837 -1822.879132 -1832.362048 -1696.460541
133819  gdb_133820             N1C2C3OC4C=CC2C134       2.65635    1.927790    1.323120   3.0938   79.23 -0.2008 -0.0319  0.1689   954.3419  0.126416 -400.666597 -400.659538 -400.658593 -400.698348  27.465 -1624.521655 -1634.313305 -1643.202598 -1514.939130
133820  gdb_133821              C1C2C3CCC4OC2C134       2.80353    1.391930    1.265410   2.3578   82.16 -0.2282 -0.0230  0.2052  1088.5856  0.159883 -385.883387 -385.875456 -385.874512 -385.916279  30.339 -1908.820882 -1920.731630 -1931.400538 -1780.206010
133821  gdb_133822            CC12C3C1C1=CC2=CC31       2.44575    2.206010    1.763900   2.5857   88.03 -0.1828 -0.0602  0.1226   871.1093  0.135491 -347.442438 -347.435146 -347.434202 -347.473495  29.399 -1769.139889 -1779.675137 -1789.158053 -1653.000523
133822  gdb_133823            CC12C3N1C1C=C2C=C31       3.64155    2.050500    1.811340   1.1422   77.34 -0.2034 -0.0617  0.1417   806.2420  0.124066 -363.400341 -363.394025 -363.393081 -363.430443  26.575 -1594.119471 -1604.377988 -1613.267908 -1483.758208
133823  gdb_133824            OC12C3C1C1=CC2=CC31       3.59188    2.066790    1.809540   1.9951   74.23 -0.2020 -0.0477  0.1543   780.4107  0.112028 -383.278788 -383.272589 -383.271645 -383.308872  26.146 -1530.114808 -1539.558191 -1547.855115 -1426.479814
133824  gdb_133825            CC12C3C1C1=CC2C3=C1       4.10989    1.839630    1.696850   1.0427   81.70 -0.1950 -0.0467  0.1483   848.5506  0.135983 -347.359915 -347.353493 -347.352549 -347.390122  27.206 -1717.355964 -1728.437145 -1737.920061 -1600.683215
133825  gdb_133826            CC12C3N1C1=NC2C3=C1       2.63300    1.700350    1.324250   4.8989   80.15 -0.2137 -0.0880  0.1257   986.3125  0.109664 -379.531889 -379.523751 -379.522807 -379.564437  30.408 -1528.062854 -1536.288869 -1544.585793 -1425.613852
133826  gdb_133827            OC12C3C1C1=CC2C3=C1       3.36333    1.667610    1.173330   2.9472   89.71 -0.1811 -0.0886  0.0925   983.1255  0.112513 -383.402375 -383.395337 -383.394393 -383.433536  28.000 -1607.666763 -1616.583666 -1624.880590 -1504.707596
133827  gdb_133828             CC12C3C1C1=CC2CC31       3.13493    1.961240    1.797520   2.9968   82.41 -0.1884  0.0035  0.1919   871.3860  0.160060 -348.639712 -348.632753 -348.631809 -348.670400  29.322 -1892.588479 -1905.109794 -1915.778702 -1762.846601
133828  gdb_133829             CC12C3C1C1=CC2OC31       3.25432    2.005490    1.824230   3.2430   74.76 -0.2068 -0.0122  0.1946   830.1610  0.136237 -384.564263 -384.557592 -384.556648 -384.594804  27.667 -1708.910320 -1719.834624 -1729.317540 -1592.191136
133829  gdb_133830             CC12C3C4CC1N=C4N23       3.00324    2.012240    1.913300   3.8331   74.62 -0.1931 -0.0709  0.1222   830.1389  0.135340 -380.718006 -380.711200 -380.710255 -380.748521  28.542 -1644.510326 -1655.349289 -1664.831578 -1527.414637
133830  gdb_133831             CC12C3N1C1CC2C=C31       3.14041    2.064040    1.899860   3.7345   80.36 -0.1852  0.0134  0.1985   832.1811  0.147709 -364.679063 -364.672127 -364.671183 -364.709768  28.778 -1768.677415 -1780.323982 -1790.399894 -1645.323578
133831  gdb_133832             NC12C3C1C1=NC2CN31       4.15756    1.264610    1.101310   3.3411   82.98 -0.1965 -0.0365  0.1599  1091.8944  0.124947 -396.824879 -396.817474 -396.816530 -396.856830  28.605 -1562.969924 -1572.543829 -1581.433749 -1453.152712
133832  gdb_133833             OC12C3C1C1=CC2CC31       3.16649    1.997820    1.827110   2.7397   74.89 -0.1930 -0.0105  0.1825   821.9849  0.136563 -384.558920 -384.552355 -384.551411 -384.589195  28.046 -1705.557539 -1716.548359 -1726.031275 -1588.671438
133833  gdb_133834             OC12C3C1C1=CC2OC31       3.29460    2.039850    1.848530   2.3551   67.14 -0.2125 -0.0262  0.1863   781.6557  0.112560 -420.482004 -420.475686 -420.474742 -420.512158  26.498 -1520.958824 -1530.326906 -1538.623830 -1417.111732
133834  gdb_133835             OC12C3C1C1=NC2CN31       3.08253    2.067850    1.962780   2.5282   68.86 -0.2042 -0.0779  0.1264   774.4374  0.113135 -416.644949 -416.638857 -416.637913 -416.674828  26.158 -1462.333168 -1471.842440 -1480.139364 -1357.953321
133835  gdb_133836            CC12C3C1C1=CC3C2=C1       3.94557    1.831650    1.720170   0.9626   81.91 -0.1958 -0.0449  0.1509   852.4265  0.136049 -347.361488 -347.355067 -347.354123 -347.391701  27.194 -1718.343035 -1729.424844 -1738.907760 -1601.674052
133836  gdb_133837          CC12C3C4N=C(C=C14)N23       3.70512    1.390740    1.079650   3.4981   83.64 -0.2225 -0.1124  0.1101  1062.7157  0.108719 -379.539084 -379.530886 -379.529941 -379.571964  30.537 -1532.577781 -1540.766146 -1549.062442 -1430.337112
133837  gdb_133838            CC12C3N1C1C=C3C=C21       4.10607    1.849750    1.757850   1.3066   77.80 -0.2034 -0.0616  0.1418   826.7168  0.124194 -363.402270 -363.395911 -363.394967 -363.432446  26.566 -1595.329936 -1605.561470 -1614.451390 -1485.015109
133838  gdb_133839            OC12C3C1C1=CC3C2=C1       4.03697    1.855570    1.745990   0.9114   74.24 -0.2021 -0.0497  0.1523   800.6664  0.112512 -383.282668 -383.276594 -383.275650 -383.312540  25.939 -1532.549543 -1542.071365 -1550.368289 -1428.781517
133839  gdb_133840             CC12C3C1C1=CC3CC21       3.02495    2.028990    1.883580   2.7836   82.16 -0.1878  0.0085  0.1963   856.3923  0.159954 -348.639983 -348.633045 -348.632101 -348.670583  29.361 -1892.758534 -1905.293027 -1915.961935 -1762.961435
133840  gdb_133841             CC12C3C1C1=CC3OC21       3.40195    1.939090    1.789470   1.5564   77.86 -0.1911 -0.0845  0.1066   837.2883  0.134397 -384.515057 -384.507943 -384.506999 -384.546083  28.855 -1678.033112 -1688.679430 -1698.162346 -1561.618270
133841  gdb_133842           CC12C3C4CC1C(=N4)N23       2.85108    1.840020    1.248490   3.2329   77.94 -0.2175 -0.0503  0.1672   992.6623  0.135944 -380.811060 -380.803258 -380.802314 -380.843393  29.851 -1702.902549 -1713.116513 -1722.599429 -1586.947671
133842  gdb_133843             CC12C3N1C1CC2C3=C1       3.02698    2.073510    1.901820   0.1098   82.67 -0.1982 -0.0488  0.1494   835.1474  0.147975 -364.687295 -364.680530 -364.679586 -364.717706  28.762 -1773.843069 -1785.596940 -1795.672852 -1650.304744
133843  gdb_133844             OC12C3C1C1=CC3CC21       3.05945    2.091520    1.913510   3.7203   75.49 -0.1857  0.0267  0.2125   806.2521  0.135702 -384.556879 -384.549986 -384.549041 -384.587550  28.632 -1704.276793 -1715.061791 -1724.544079 -1587.639186
133844  gdb_133845             OC12C3C1C1=CC3OC21       2.86240    2.276200    1.802090   1.4521   68.92 -0.1965 -0.0576  0.1389   786.5024  0.112894 -420.480733 -420.474503 -420.473559 -420.510813  26.254 -1520.161260 -1529.584563 -1537.881487 -1416.267733
133845  gdb_133846             CC12C3C1C1CC3C2=C1       3.56122    1.826600    1.757800   2.6531   82.42 -0.1882  0.0040  0.1921   880.3544  0.159966 -348.640740 -348.633709 -348.632765 -348.671477  29.424 -1893.233559 -1905.709692 -1916.378601 -1763.522428
133846  gdb_133847             CC12C3C1C1OC3C2=C1       3.71382    1.846620    1.785050   3.0836   74.43 -0.2064 -0.0116  0.1949   837.8578  0.136054 -384.564965 -384.558235 -384.557291 -384.595538  27.796 -1709.350831 -1720.238112 -1729.721028 -1592.651727
133847  gdb_133848             CC12C3C1N1CC3N=C21       3.70013    1.860330    1.686060   3.0732   75.66 -0.2022 -0.0821  0.1201   859.4671  0.136508 -380.721537 -380.714912 -380.713968 -380.751987  27.664 -1646.726061 -1657.678603 -1667.161519 -1529.589583
133848  gdb_133849           CC12C3C4CC(C=C14)N23       3.62770    1.829060    1.774760   0.6367   83.60 -0.1937 -0.0457  0.1481   861.3450  0.148150 -364.688912 -364.682075 -364.681131 -364.719496  28.573 -1774.857751 -1786.566441 -1796.642353 -1651.427985
133849  gdb_133850           CC12C3C4CC(N13)C2=C4       3.68081    1.858330    1.816570   3.0746   80.36 -0.1864 -0.0059  0.1805   850.5781  0.147665 -364.680114 -364.673062 -364.672118 -364.711052  28.864 -1769.336927 -1780.910703 -1790.986615 -1646.129299
133850  gdb_133851             OC12C3C1C1CC3C2=C1       3.59420    1.865450    1.792730   3.5079   74.91 -0.1909 -0.0056  0.1853   828.5100  0.136286 -384.559208 -384.552566 -384.551621 -384.589503  28.220 -1705.738262 -1716.680764 -1726.163052 -1588.864711
133851  gdb_133852             OC12C3C1C1OC3C2=C1       3.75204    1.887150    1.820250   3.5357   67.13 -0.2089 -0.0207  0.1882   786.2082  0.112235 -420.482253 -420.475874 -420.474930 -420.512427  26.660 -1521.115074 -1530.444878 -1538.741802 -1417.280532
133852  gdb_133853             OC12C3C1N1CC3N=C21       3.76654    1.886730    1.715410   2.8744   68.51 -0.2087 -0.0889  0.1198   806.6963  0.113228 -416.642338 -416.636198 -416.635254 -416.672291  26.155 -1460.694742 -1470.173893 -1478.470817 -1356.361331
133853  gdb_133854           CC12CC34CC=C(C13)C24       3.78892    1.612750    1.379220   1.4429   97.02 -0.1575 -0.0912  0.0663   987.1182  0.156184 -348.566447 -348.558725 -348.557781 -348.597729  31.934 -1846.614032 -1858.656558 -1869.325466 -1717.244894
133854  gdb_133855           CC12OC34CC=C(C13)C24       2.77196    1.562170    1.058770   2.3062   83.81 -0.2151 -0.0232  0.1919  1122.6407  0.135276 -384.678652 -384.670683 -384.669739 -384.711299  30.188 -1780.690447 -1790.800244 -1800.283160 -1665.292797
133855  gdb_133856           OC12CC34CC=C(C13)C24       3.39337    1.652170    1.377610   1.4779   81.04 -0.2185 -0.0383  0.1802   948.1845  0.135036 -384.576055 -384.568668 -384.567724 -384.607015  30.795 -1716.309906 -1726.784914 -1736.267830 -1599.853648
133856  gdb_133857             CC1C2C3C4=CCC13C24       3.60121    1.656720    1.412820   1.5261   85.67 -0.2014 -0.0515  0.1498   971.5360  0.158963 -348.608360 -348.601028 -348.600084 -348.639441  30.453 -1872.914817 -1885.202071 -1895.870979 -1743.419550
133857  gdb_133858             CC1N2C3C4=CCC13C24       3.35113    1.790160    1.409290   1.8057   92.98 -0.1693 -0.1041  0.0652   948.9617  0.144613 -364.587575 -364.579951 -364.579007 -364.618907  30.975 -1711.267871 -1722.482712 -1732.558624 -1588.307483
133858  gdb_133859             CN1C2C3C4=CCC13C24       3.63247    1.740150    1.472840   0.8183   82.97 -0.2044 -0.0550  0.1494   927.4789  0.147108 -364.639427 -364.632258 -364.631314 -364.670376  29.576 -1743.805468 -1755.305825 -1765.381737 -1620.604743
133859  gdb_133860             OC1C2C3C4=CCC13C24       3.65328    1.668730    1.420420   0.8087   78.23 -0.2092 -0.0580  0.1512   921.5134  0.135485 -384.532543 -384.525501 -384.524557 -384.563401  29.182 -1689.005734 -1699.697233 -1709.180149 -1572.485471
133860  gdb_133861                CN1C2CC11COCC21       3.56693    1.442380    1.262920   1.5690   79.94 -0.2228  0.0828  0.3056  1060.6837  0.172342 -403.038700 -403.031118 -403.030174 -403.070528  30.511 -1857.334396 -1870.352070 -1881.613974 -1721.058267
133861  gdb_133862              CN1C2CC11CC(O)C21       2.70455    1.646100    1.413640   2.7921   80.93 -0.2206  0.0723  0.2929  1018.8859  0.171040 -403.006103 -402.998386 -402.997441 -403.037739  31.855 -1836.879485 -1849.812446 -1861.073722 -1700.482874
133862  gdb_133863              C1C2CC3CC4CC1C234       2.74553    2.001510    1.360020   0.4506   91.34 -0.2008 -0.0152  0.1856   995.0389  0.183006 -349.790689 -349.783068 -349.782124 -349.822503  31.336 -1986.985286 -2000.868295 -2012.723195 -1844.579021
133863  gdb_133864              C1C2CC3OC4CC1C234       2.83041    1.998400    1.417810   1.9977   91.95 -0.1386 -0.0638  0.0747   942.7307  0.158927 -385.748296 -385.741180 -385.740236 -385.779365  29.845 -1824.050064 -1836.472232 -1847.141140 -1694.291243
133864  gdb_133865              C1C2CN3CC4OC1C234       2.89460    2.086960    1.428180   2.1480   88.57 -0.1325 -0.0539  0.0786   915.8811  0.146860 -401.792449 -401.785191 -401.784247 -401.823773  29.474 -1703.152297 -1714.596179 -1724.672091 -1579.930865
133865  gdb_133866              C1C2OC3CC4OC1C234       2.90067    2.059270    1.456750   2.3806   84.17 -0.1575 -0.0752  0.0823   892.5613  0.135006 -421.679014 -421.672181 -421.671237 -421.709861  28.307 -1644.241752 -1655.063773 -1664.546689 -1527.458562
133866  gdb_133867              C1C2C3CC4CC13C2O4       3.12173    1.957720    1.911430   1.4371   78.33 -0.2350  0.0942  0.3291   846.5551  0.163548 -385.826182 -385.820415 -385.819470 -385.855796  26.177 -1872.924230 -1886.192908 -1896.861188 -1742.252383
133867  gdb_133868              C1C2C3CC4CC2C13C4       3.01698    1.895490    1.844890   0.2864   85.74 -0.2465  0.0920  0.3384   895.6742  0.187833 -349.901681 -349.895706 -349.894762 -349.931420  27.489 -2056.633765 -2071.549654 -2083.404554 -1912.925418
133868  gdb_133869              C1C2C3CC4CC2C13O4       3.09994    1.965800    1.893160   1.4470   77.78 -0.2476  0.0811  0.3287   849.7933  0.163634 -385.814978 -385.809206 -385.808262 -385.844608  26.226 -1865.893619 -1879.159159 -1889.828067 -1735.231812
133869  gdb_133870              C1C2C3CC4OC2C13O4       3.22990    2.024540    1.960070   1.7397   70.28 -0.2505  0.0710  0.3215   801.6841  0.139275 -421.741500 -421.735945 -421.735001 -421.770998  24.855 -1683.452280 -1695.076257 -1704.559173 -1565.822580
133870  gdb_133871              C1C2C3OC4CC13C2O4       3.23767    2.022870    1.981900   2.1011   70.50 -0.2508  0.0836  0.3344   798.0812  0.139644 -421.754627 -421.749139 -421.748195 -421.784075  24.583 -1691.689590 -1703.355610 -1712.838526 -1574.028515
133871  gdb_133872              C1C2C3OC4CN2C13C4       3.17344    2.015950    1.966220   0.8088   75.03 -0.2108  0.0880  0.2988   817.6336  0.151201 -401.859197 -401.853493 -401.852549 -401.888757  25.714 -1745.037268 -1757.456299 -1767.532211 -1620.708910
133872  gdb_133873              C1N2C3CC4CC2C13C4       3.08572    1.913100    1.875260   1.9005   81.97 -0.2086  0.0824  0.2910   871.4877  0.175911 -365.922771 -365.916841 -365.915897 -365.952493  26.965 -1921.263758 -1935.318705 -1946.580609 -1783.922118
133873  gdb_133874              C1N2C3CC4CC2C13O4       3.17845    1.977510    1.911880   0.6916   74.29 -0.2264  0.0641  0.2906   827.7783  0.151586 -401.835917 -401.830161 -401.829217 -401.865555  25.762 -1730.428859 -1742.815259 -1752.891171 -1606.149446
133874  gdb_133875            C1C2C3C2C2C4OC12C34       3.51898    2.150950    1.876170   2.3177   73.27 -0.2283  0.0744  0.3027   785.0566  0.139289 -384.596376 -384.591020 -384.590076 -384.625639  24.482 -1729.061516 -1740.810995 -1750.293911 -1611.540376
133875  gdb_133876            C1C2C3C4C5C2C13CN45       3.59419    2.113250    1.874250   1.5614   77.39 -0.2346  0.0878  0.3224   802.5517  0.152397 -364.732075 -364.726719 -364.725775 -364.761334  24.517 -1801.942922 -1814.580953 -1824.656865 -1677.681707
133876  gdb_133877            C1C2C3C4C5CC13C2C45       3.45974    2.118880    1.844500   0.2462   81.37 -0.2499  0.1023  0.3523   825.8430  0.164037 -348.696763 -348.691301 -348.690357 -348.726069  25.376 -1928.388495 -1941.849191 -1952.518099 -1797.779400
133877  gdb_133878            C1C2C3C4C5CC13C2N45       3.53569    2.169980    1.874680   1.6747   77.35 -0.2301  0.0938  0.3239   800.3447  0.152293 -364.737867 -364.732498 -364.731554 -364.767136  24.515 -1805.577454 -1818.207328 -1828.283240 -1681.322514
133878  gdb_133879            C1C2C3C4C5CC13N2C45       3.52243    2.185850    1.902520   1.4529   77.63 -0.2229  0.0977  0.3206   796.9713  0.151939 -364.733608 -364.728220 -364.727276 -364.762857  24.820 -1802.904893 -1815.522844 -1825.598756 -1678.637403
133879  gdb_133880            C1C2C3C4C5OC13C2C45       3.56068    2.195510    1.920670   1.3774   73.24 -0.2427  0.0904  0.3331   777.3913  0.139809 -384.609506 -384.604306 -384.603362 -384.638652  23.968 -1737.300710 -1749.148080 -1758.630996 -1619.706151
133880  gdb_133881            C1C2C3C4C5OC14C5N23       3.59483    2.198990    1.904230   1.6637   69.37 -0.2254  0.0588  0.2842   760.7472  0.127406 -400.633868 -400.628599 -400.627654 -400.663098  23.658 -1603.983913 -1614.898804 -1623.788097 -1492.819438
133881  gdb_133882            C1N2C3C2C2C4OC12C34       3.65648    2.142370    1.904390   1.2976   69.52 -0.2393  0.0608  0.3002   762.6354  0.127495 -400.629713 -400.624444 -400.623500 -400.658942  23.697 -1601.376613 -1612.291504 -1621.181424 -1490.211511
133882  gdb_133883            C1N2C3C4C5C2C13CN45       3.67118    2.143140    1.895010   1.2480   73.60 -0.2233  0.0720  0.2953   780.3553  0.140458 -380.753918 -380.748619 -380.747675 -380.783148  23.972 -1667.045429 -1678.830048 -1688.312964 -1549.143391
133883  gdb_133884            C1N2C3C4C5CC13C2C45       3.52845    2.151310    1.865820   1.9576   77.40 -0.2122  0.0881  0.3003   803.1904  0.152222 -364.720374 -364.714974 -364.714030 -364.749650  24.796 -1794.600439 -1807.210860 -1817.286772 -1670.349892
133884  gdb_133885            C1N2C3C4C5OC13C2C45       3.64015    2.217640    1.937930   0.8626   69.48 -0.2316  0.0742  0.3058   756.3557  0.127862 -400.633052 -400.627892 -400.626948 -400.662186  23.434 -1603.471865 -1614.455155 -1623.345075 -1492.247150
In [4]:
qm9.describe()
Out[4]:
A B C mu alpha homo lumo gap r2 zpve u0 u298 h298 g298 cv u0_atom u298_atom h298_atom g298_atom
count 133885.000000 133885.000000 133885.000000 133885.000000 133885.000000 133885.000000 133885.000000 133885.000000 133885.000000 133885.000000 133885.000000 133885.000000 133885.000000 133885.000000 133885.000000 133885.000000 133885.000000 133885.000000 133885.000000
mean 9.814382 1.406097 1.124921 2.706037 75.191296 -0.239977 0.011124 0.251100 1189.527450 0.148524 -411.543985 -411.535513 -411.534569 -411.577397 31.600676 -1750.812997 -1761.480647 -1771.546928 -1629.388196
std 1809.465666 1.583795 1.095618 1.530394 8.187793 0.022131 0.046936 0.047519 279.757172 0.033274 40.060230 40.060012 40.060012 40.060741 4.062471 239.313373 241.436103 243.151065 220.207088
min 0.000000 0.337120 0.331180 0.000000 6.310000 -0.428600 -0.175000 0.024600 19.000200 0.015951 -714.568061 -714.560153 -714.559209 -714.602138 6.002000 -2608.448864 -2626.408172 -2643.007040 -2417.121997
25% 2.554430 1.091630 0.910480 1.588700 70.380000 -0.252500 -0.023800 0.216300 1018.322600 0.125289 -437.913936 -437.905942 -437.904997 -437.947682 28.942000 -1904.772194 -1916.981009 -1928.181417 -1771.350603
50% 3.090360 1.369940 1.078560 2.500000 75.500000 -0.241000 0.012000 0.249400 1147.585800 0.148329 -417.864758 -417.857351 -417.856407 -417.895731 31.555000 -1753.464714 -1764.090324 -1774.151176 -1632.224955
75% 3.835820 1.653980 1.279540 3.636100 80.520000 -0.228700 0.049200 0.288200 1308.816600 0.171150 -387.049166 -387.039746 -387.038802 -387.083279 34.276000 -1596.871098 -1606.108658 -1615.066349 -1488.291333
max 619867.683140 437.903860 282.945450 29.556400 196.620000 -0.101700 0.193500 0.622100 3374.753200 0.273944 -40.478930 -40.476062 -40.475117 -40.498597 46.969000 -213.087624 -213.974294 -215.159658 -201.407171
In [5]:
print(qm9.isnull().values.any())
False
In [6]:
smiles = qm9[["smiles"]]
smiles.tail()
Out[6]:
smiles
133880 C1C2C3C4C5OC14C5N23
133881 C1N2C3C2C2C4OC12C34
133882 C1N2C3C4C5C2C13CN45
133883 C1N2C3C4C5CC13C2C45
133884 C1N2C3C4C5OC13C2C45
In [7]:
print(type(smiles.iloc[1500]))
print(smiles.iloc[1500])
<class 'pandas.core.series.Series'>
smiles    COCC(=O)C#N
Name: 1500, dtype: object
In [8]:
mol = Chem.MolFromSmiles(smiles.iloc[1500].values[0])  

smiles = Chem.MolToSmiles(mol)
print(smiles)

# Save the SMILES string to a file
with open("molecule.smiles", "w") as file:
    file.write(smiles)

Draw.MolToImage(mol)
COCC(=O)C#N
Out[8]:
No description has been provided for this image